flow_filelinking.yaml0000644000000000000000000000006414545326525013775 0ustar rootroot- parameter: user_db target: input_db/COCONUT.psv input_db/0000755000000000000000000000000014545326525011373 5ustar rootrootinput_db/COCONUT.psv0000777000000000000000000000000014545326525030577 2/data/nf_data/spectrallibraries/server/MGF/STRUCTURE/Chemwalker/COCONUT.psvustar rootrootjob_dag.html0000644000000000000000000001322014545340437012036 0ustar rootroot Nextflow Cytoscape.js with Dagre

Nextflow Cytoscape.js with Dagre

job_parameters.yaml0000644000000000000000000000140114545326525013444 0ustar rootrootOMETAFLOW_SERVER: http://ometaflow-launchserver:4000 OMETALIBRARY_SERVER: http://ometalibrary-web:5000/library OMETAMASST_SERVER: http://ometamasst-web:5000/masst OMETATASK: 9141a5cdabf842d39387e514e5305398 OMETAUSER: rsilva adduct: '[M+H]+' comp: '0' create_time: 2024-01-03 10:55:23 PST-0800 description: Downstream from 7b134da60f0f4a80aec790d2a294aedd Feature Based Molecular Networking ion_mode: '1' outdir: /data/nf_data/server/nf_tasks/9141a5cdabf842d39387e514e5305398 ppm: '15' task: 9141a5cdabf842d39387e514e5305398 taskid: 7b134da60f0f4a80aec790d2a294aedd user_db: /data/nf_data/server/nf_tasks/9141a5cdabf842d39387e514e5305398/input_db/COCONUT.psv workflow: FBMN-gnps2 workflow_version: SERVER:0.1.2;WORKFLOW:0.1 workflowname: chemwalker_nextflow_workflow job_report.html0000644000000000000000001311555114545340437012634 0ustar rootroot [small_ramanujan] Nextflow Workflow Report

Nextflow workflow report

[small_ramanujan]

Workflow execution completed successfully!
Run times
03-Jan-2024 18:55:39 - 03-Jan-2024 20:19:46 (duration: 1h 24m 7s)
  1 succeeded  
  0 cached  
  0 ignored  
  0 failed  
Nextflow command
nextflow run /app/workflows_user/chemwalker_nextflow_workflow/nf_workflow.nf -params-file /data/nf_data/server/nf_tasks/9141a5cdabf842d39387e514e5305398/job_parameters.yaml -w /data/nf_data/server/nf_work/9141a5cdabf842d39387e514e5305398 -with-report /data/nf_data/server/nf_tasks/9141a5cdabf842d39387e514e5305398/job_report.html -with-timeline /data/nf_data/server/nf_tasks/9141a5cdabf842d39387e514e5305398/job_timeline.html -with-dag /data/nf_data/server/nf_tasks/9141a5cdabf842d39387e514e5305398/job_dag.html -with-weblog 'http://localhost:4000/nf_weblog/9141a5cdabf842d39387e514e5305398' -c /app/launchserver/nextflow.config
CPU-Hours
1.4
Launch directory
/data/nf_data/server/nf_tasks/9141a5cdabf842d39387e514e5305398
Work directory
/data/nf_data/server/nf_work/9141a5cdabf842d39387e514e5305398
Project directory
/app/workflows_user/chemwalker_nextflow_workflow
Script name
nf_workflow.nf
Script ID
22c5c29e0ccaf7f23dd7b0d45f786d9f
Workflow session
63e9e6f0-8c6a-44e9-ac90-bb5a1e1cea05
Workflow profile
standard
Nextflow version
version 21.10.0, build 5640 (11-11-2021 18:27 UTC)

Resource Usage

These plots give an overview of the distribution of resource usage for each process.

CPU

Memory

Job Duration

I/O

Tasks

This table shows information about each task in the workflow. Use the search box on the right to filter rows for specific values. Clicking headers will sort the table by that value and scrolling side to side will reveal more columns.

(tasks table omitted because the dataset is too big)
job_timeline.html0000644000000000000000000075375214545340437013136 0ustar rootroot

Processes execution timeline

Launch time:
Elapsed time:
Legend: job wall time / memory usage (RAM)

nextflow_stdout.log0000644000000000000000000000114614545340440013534 0ustar rootrootN E X T F L O W ~ version 21.10.0 Launching `/app/workflows_user/chemwalker_nextflow_workflow/nf_workflow.nf` [small_ramanujan] - revision: 22c5c29e0c [- ] process > chemWalker - [- ] process > chemWalker [ 0%] 0 of 1 [47/35b775] process > chemWalker (1) [ 0%] 0 of 1 executor > local (1) [47/35b775] process > chemWalker (1) [ 0%] 0 of 1 executor > local (1) [47/35b775] process > chemWalker (1) [100%] 1 of 1 ✔ executor > local (1) [47/35b775] process > chemWalker (1) [100%] 1 of 1 ✔ Completed at: 03-Jan-2024 20:19:50 Duration : 1h 24m 10s CPU hours : 1.4 Succeeded : 1 nf_cmd.sh0000644000000000000000000000116214545326525011351 0ustar rootrootnextflow run /app/workflows_user/chemwalker_nextflow_workflow/nf_workflow.nf -params-file /data/nf_data/server/nf_tasks/9141a5cdabf842d39387e514e5305398/job_parameters.yaml -w /data/nf_data/server/nf_work/9141a5cdabf842d39387e514e5305398 -with-report /data/nf_data/server/nf_tasks/9141a5cdabf842d39387e514e5305398/job_report.html -with-timeline /data/nf_data/server/nf_tasks/9141a5cdabf842d39387e514e5305398/job_timeline.html -with-dag /data/nf_data/server/nf_tasks/9141a5cdabf842d39387e514e5305398/job_dag.html -with-weblog http://localhost:4000/nf_weblog/9141a5cdabf842d39387e514e5305398 -c /app/launchserver/nextflow.confignf_output/0000755000000000000000000000000014545340433011604 5ustar rootrootnf_output/random_walk_output.graphml0000644000000000000000001667412114545340433017120 0ustar rootroot 1.0,0.9181600181907263,0.8099714457913062,0.7552310281968692,0.7248487737378124,0.6911329651132461,0.6667532104658395,0.6530132984532674,0.6514324153329315,0.6514324153329315,0.6386393049940815,0.6345931546583644,0.5978472719491632,0.5973899818916713,0.5899511888035639,0.5730855631786668,0.5730855631786668,0.5512899053736041,0.5372836855313718,0.5261957304198467,0.5128642581247872,0.463617881522034,0.4632214877010669,0.4405466710820536,0.3550166053142226,0.3547055534298653,0.3292280667655222,0.3193745917593484,0.2976093604248581,0.2944738325190399,0.1764716960981396,0.0314259318325431,0.0223476089401677,0.0195880090985233,0.0 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388.107751452,388.1050660840001,388.1012265920001,388.101226592,388.099396752,388.098998336,388.105705256,388.10929274,388.10929274,388.10929274,388.098998336,388.101898852,388.105921612,388.10929274,388.10347700000005,388.105921612,388.105921612,388.105921612,388.10929274,388.10929274,388.105921612,388.105921612,388.1059216119999,388.105921612,388.105921612,388.105921612,388.105921612,388.105921612,388.099396752,388.110231716,388.10929274,388.109109472,388.10165861982,388.1005614599999,388.10056146 CNP0436113,CNP0052217,CNP0043683,CNP0038602,CNP0105427,CNP0356906,CNP0022957,CNP0368853,CNP0288311,CNP0338382,CNP0078387,CNP0042971,CNP0160592,CNP0005245,CNP0043018,CNP0107502,CNP0285286,CNP0150732,CNP0134913,CNP0007763,CNP0349055,CNP0397078,CNP0415422,CNP0391806,CNP0232757,CNP0407116,CNP0409631,CNP0218353,CNP0024858,CNP0012204,CNP0085087,CNP0061915,CNP0150568,CNP0251080,CNP0302679 C21H21ClO5,C17H17ClN6O3,C20H21ClN2O2S,C20H21ClN2O2S,C21H16N4O2S,C20H18ClFN2O3,C20H18F2N2O2S,C19H20N2O5S,C19H20N2O5S,C19H20N2O5S,C20H18ClFN2O3,C17H16N4O7,C22H16N2O5,C19H20N2O5S,C20H15F3N2O3,C22H16N2O5,C22H16N2O5,C22H16N2O5,C19H20N2O5S,C19H20N2O5S,C22H16N2O5,C22H16N2O5,C22H16N2O5,C22H16N2O5,C22H16N2O5,C22H16N2O5,C22H16N2O5,C22H16N2O5,C21H16N4O2S,C19H18ClFN4O2,C19H20N2O5S,C11H16N8O8,C16H20O11-2,C16H20O11,C16H20O11 nan,nan,Lupin alkaloids,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Isoflavonoids,nan,nan,nan,nan,nan,nan,Azoles,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan O=C1OC2=C(OC3=C1C(=C(Cl)C(O)=C3C)C)C(=CC(O)=C2C)C(C=CC)C,O=C(OC1C2=NC=CN=C2C(=O)N1C3=NC=C(Cl)C=C3)N4CCN(C)CC4,O=C1C(=CC=C2N1CC3CN(C(=O)CSC)CC2C3)C=4C=CC(Cl)=CC4,O=C1C=CC(C2=CC=C(Cl)C=C2)=C3N1CC4CN(C(=O)CSC)CC3C4,O=C(C1=NN(C(=NN=CC=2OC=CC2)S1)C=3C=CC=CC3)C4=CC=C(C=C4)C,O=C1OC=2C=C(O)C(Cl)=CC2C(=C1)CN3CCN(C=4C=CC=CC4F)CC3,O=C1C=2C=C(C=CC2NC(=O)C3N1CCC3SCC)C4=CC=C(F)C=C4F,O=C1N(C=2C=CC=CC2OC3CN(C1C3)S(=O)(=O)C4=CC=C(OC)C=C4)C,O=C1OC(C)CC12C(=O)OC(C3=CSC(=NC4=CC=CC(OC)=C4)N3)(C)C2,O=C1OC(C)CC12C(=O)OC(C3=CSC(=NC=4C=CC=CC4OC)N3)(C)C2,O=C1OC=2C=C(O)C(Cl)=CC2C(=C1)CN3CCN(C4=CC=C(F)C=C4)CC3,N#CC1=C(NC(=C(C(=O)OCCO[N+](=O)[O-])C1C=2C=CC=C(C2)[N+](=O)[O-])C)C,O=C1C=C(OC=2C1=C(O)C=C3OC(=O)CC(C4=CC=NN4C)C32)C=5C=CC=CC5,N#CC1=CC=CC(=C1)S(=O)(=O)NC2C(O)C(O)CC2C3=CC=C(OC)C=C3,O=C1C2=CC(=C(O)C=C2OC(=C1C3=NC=4C=CC=CC4N3C)C(F)(F)F)CC,O=C1OC2=CC(O)=C3C(=O)C(=COC3=C2C(C=4C=NN(C4)C)C1)C=5C=CC=CC5,O=C1C=C(OC=2C1=C(O)C=C3OC(=O)CC(C=4C=NN(C4)C)C32)C=5C=CC=CC5,O=C(NC=1C=NC=CC1)C2=CC=C(OC3=COC4=CC(OC)=CC=C4C3=O)C=C2,O=S(=O)(C1=CC=C(OC2COCCN(C3=NC=4C=CC=CC4O3)C2)C=C1)C,O=C1OCC2N1C3=CC=C(OC)C=C3CN(CC2)S(=O)(=O)C=4C=CC=CC4,O=C1C=C(OC=2C=C(OCC(=O)NC=3C=CN=CC3)C=C(O)C12)C=4C=CC=CC4,O=C(OC)C=1N=C2C=3C=CC(OC)=C(OC)C3C(=O)N4C=5C=CC=CC5C(C1)=C24,O=C(O)C=1C=CC=CC1C2=NC(C=3C=CC=CC3)=C(N2)C=4OC(=CC(=O)C4O)C,O=C(OC=1C=CC2=C(C1)C=3C=CN=C4C=5C=CC(OC)=C(OC)C5C(=O)N2C43)C,O=C1NC(=O)C2C3C=4C=CC=CC4C=CN3C(C(=O)C5=CC=C6OCOC6=C5)C12,O=C(O)CC(C=1C=NC=CC1)C=2C(O)=CC=C3C(=O)C(OC32)=CC=4C=NC=CC4,O=C1C=C(OC=2C=C(OCC(=O)NC=3C=NC=CC3)C=C(O)C12)C=4C=CC=CC4,O=C1C=C(OC=2C=C(OCC(=O)NC3=NC=CC=C3)C=C(O)C12)C=4C=CC=CC4,O=C(N=C1SN(C=2C=CC=CC2)C(=O)N1C=3C=CC=CC3)NC=4C=CC=CC4,FC1=CC=C(C(Cl)=C1)CC2=NOC(=N2)C3N(CC=4C=NC=CC4)CC(O)C3,N#CC1=CC=C(C=C1)S(=O)(=O)NC2C(O)C(O)CC2C3=CC=C(OC)C=C3,O=C(NCNC(=O)NC1C(=O)NC(=O)N1CO)NC2C(=O)NC(=O)N2CO,O=C([O-])C1=COC(OC2OC(CO)C(O)C(O)C2O)C(C=C)C1CC(=O)[O-],O=C(O)C1=C2C(OC=C(C(=O)O)C2CC1)OC3OC(CO)C(O)C(O)C3O,O=C(OC1C(=O)C(OC(=O)C)C(OC(=O)C)C(OC(=O)C)C1OC(=O)C)C 968,968,968,968,968,968,968,968,968,968,968,968,968,968,968,968,968,968,968,968,968,968,968,968,968,968,968,968,968,968,968,968,968,968,968 1.0,0.011674905715318555,0.011080532769705626,0.01074087765891777,0.010441197567627836,0.01039550244679327,0.010289950643448016,0.010024875828730686,0.010089476055733494,0.01009177775400628,0.010079509636380412,0.010037865655649817,0.009760836430673225,0.00984087170032335,0.009671792010664784,0.009621116580373847,0.00961243830435963,0.009426849834731077,0.009319138707159858,0.009364027150162796,0.00917401787019096,0.00893737624030353,0.008886811869853352,0.00871852127808161,0.008331475901214162,0.008259315200441361,0.008026016812462239,0.007955959795024482,0.007780387447973254,0.007897601708232822,0.007244707538740934,0.006095613639316744,0.006185666453966964,0.0062086332912028456,0.006213354311783385 1.0,0.9201331251505154,0.9012446970861124,0.8589273691241095,0.8405556272489056,0.7967274286687455,0.5607059825539277,0.5207914261217153,0.5098979888050014,0.4567120418175865,0.4254893440351013,0.4253744654182573,0.1840206638562849,0.1515559724856675,0.1498401097323516,0.1071234221692334,0.1070648289577762,0.1054759677218855,0.0627727136477627,0.0627727136477627 InChI=1S/C20H19ClN2O4/c1-12(22-11-13-4-3-5-15(21)10-13)19-17(20(24)25)18(23-27-19)14-6-8-16(26-2)9-7-14/h3-10,12,22H,11H2,1-2H3,(H,24,25),InChI=1S/C20H19ClN2O4/c1-26-17-6-7-18-14(10-17)11-22(9-8-16-12-27-20(25)23(16)18)19(24)13-2-4-15(21)5-3-13/h2-7,10,16H,8-9,11-12H2,1H3,InChI=1S/C20H19ClN2O4/c1-26-17-8-13-6-7-23(20(25)10-14(13)9-18(17)27-2)12-19(24)22-16-5-3-4-15(21)11-16/h3-9,11H,10,12H2,1-2H3,(H,22,24),InChI=1S/C20H19ClN2O4/c21-14-2-1-3-15(11-14)23-8-6-22(7-9-23)12-13-10-18(25)27-20-16(13)4-5-17(24)19(20)26/h1-5,10-11,24,26H,6-9,12H2,InChI=1S/C20H19ClN2O4/c1-26-16-6-4-12(21)10-13(16)11-3-5-15-14(9-11)20(25)23-8-7-17(27-2)18(23)19(24)22-15/h3-6,9-10,17-18H,7-8H2,1-2H3,(H,22,24),InChI=1S/C20H19ClN2O4/c21-10-19(24)23-18(20(25)26)8-14-11-22-17-9-15(6-7-16(14)17)27-12-13-4-2-1-3-5-13/h1-7,9,11,18,22H,8,10,12H2,(H,23,24)(H,25,26),InChI=1S/C15H16F6N2O3/c1-3-13(14(16,17)18,15(19,20)21)23-12(25)22-10-7-5-9(6-8-10)11(24)26-4-2/h5-8H,3-4H2,1-2H3,(H2,22,23,25),InChI=1S/C19H18N2O7/c1-8-15(22)16(23)17(24)19(27-8)28-12-7-3-6-11-14(12)21-10-5-2-4-9(18(25)26)13(10)20-11/h2-8,15-17,19,22-24H,1H3,(H,25,26),InChI=1S/C23H18N2O2S/c1-16-13-22(27-20-12-11-17-7-5-6-10-19(17)14-20)25-23(24-16)28-15-21(26)18-8-3-2-4-9-18/h2-14H,15H2,1H3,InChI=1S/C20H19ClN2O4/c1-26-13-9-17-19(24)22-16-5-3-11(7-15(16)20(25)23(17)10-13)14-8-12(21)4-6-18(14)27-2/h3-8,13,17H,9-10H2,1-2H3,(H,22,24),InChI=1S/C18H15FN4O5/c1-10-15(16-8-12(19)2-3-17(16)21-10)4-5-20-18(24)11-6-13(22(25)26)9-14(7-11)23(27)28/h2-3,6-9,21H,4-5H2,1H3,(H,20,24),InChI=1S/C20H22N2O2S2/c1-25-19(13-15-9-5-3-6-10-15)17(23)22-20(26-2,18(24)21-19)14-16-11-7-4-8-12-16/h3-12H,13-14H2,1-2H3,(H,21,24)(H,22,23),InChI=1S/C15H14N8O5/c16-13-12-14(19-7-18-13)21(8-20-12)3-1-2-17-15(24)9-4-10(22(25)26)6-11(5-9)23(27)28/h4-8H,1-3H2,(H,17,24)(H2,16,18,19),InChI=1S/C15H14N8O5/c1-21-14-12(13(16)18-7-19-14)11(20-21)2-3-17-15(24)8-4-9(22(25)26)6-10(5-8)23(27)28/h4-7H,2-3H2,1H3,(H,17,24)(H2,16,18,19),InChI=1S/C14H18N4O9/c19-4-7(21)10(24)6(20)3-18-11-9(12(25)17-14(27)16-11)15-5(13(18)26)1-2-8(22)23/h6-7,10,19-21,24H,1-4H2,(H,22,23)(H2,16,17,25,27),InChI=1S/C13H22O13/c14-1-2(9-5(17)3(15)7(19)12(23)25-9)24-13-8(20)4(16)6(18)10(26-13)11(21)22/h2-10,12-20,23H,1H2,(H,21,22),InChI=1S/C12H23N2O10P/c13-6(12(18)19)3-1-2-4-14-11-10(17)9(16)8(15)7(24-11)5-23-25(20,21)22/h6-9,11,14-16H,1-5,13H2,(H,18,19)(H2,20,21,22),InChI=1S/C19H18N2O7/c1-24-11-7-6-9-15(13(11)18(22)27-4)21-10-8-12(25-2)17(26-3)14(16(10)20-9)19(23)28-5/h6-8H,1-5H3,InChI=1S/C13H22O13/c14-1-3(16)5(17)7(19)6(18)4(2-15)25-13-10(22)8(20)9(21)11(26-13)12(23)24/h1,3-11,13,15-22H,2H2,(H,23,24),InChI=1S/C13H22O13/c14-1-3(16)5(18)10(6(19)4(17)2-15)25-13-9(22)7(20)8(21)11(26-13)12(23)24/h1,3-11,13,15-22H,2H2,(H,23,24) 386.103334768,386.103334768,386.103334768,386.103334768,386.103334768,386.103334768,386.106511692,386.1114009159999,386.108898816,386.103334768,386.1026478,386.112269944,386.1087155479999,386.1087155479999,386.1073781559999,386.1060407639999,386.109031566,386.111400916,386.106040764,386.106040764 CNP0015380,CNP0007762,CNP0389576,CNP0384643,CNP0159714,CNP0008038,CNP0201038,CNP0348967,CNP0295341,CNP0257062,CNP0009003,CNP0399936,CNP0131846,CNP0056842,CNP0201841,CNP0224048,CNP0311923,CNP0200931,CNP0113532,CNP0357429 C20H19ClN2O4,C20H19ClN2O4,C20H19ClN2O4,C20H19ClN2O4,C20H19ClN2O4,C20H19ClN2O4,C15H16F6N2O3,C19H18N2O7,C23H18N2O2S,C20H19ClN2O4,C18H15FN4O5,C20H22N2O2S2,C15H14N8O5,C15H14N8O5,C14H18N4O9,C13H22O13,C12H23N2O10P,C19H18N2O7,C13H22O13,C13H22O13 Benzene and substituted derivatives,nan,nan,nan,nan,nan,nan,nan,Organooxygen compounds,nan,nan,nan,nan,Benzene and substituted derivatives,nan,nan,nan,nan,nan,nan O=C(O)C=1C(=NOC1C(NCC=2C=CC=C(Cl)C2)C)C=3C=CC(OC)=CC3,O=C1OCC2N1C3=CC=C(OC)C=C3CN(C(=O)C4=CC=C(Cl)C=C4)CC2,O=C(NC=1C=CC=C(Cl)C1)CN2C=CC=3C=C(OC)C(OC)=CC3CC2=O,O=C1OC=2C(O)=C(O)C=CC2C(=C1)CN3CCN(C=4C=CC=C(Cl)C4)CC3,O=C1C=2C=C(C=CC2NC(=O)C3N1CCC3OC)C4=CC(Cl)=CC=C4OC,O=C(O)C(NC(=O)CCl)CC1=CNC=2C=C(OCC=3C=CC=CC3)C=CC21,O=C(OCC)C1=CC=C(C=C1)NC(=O)NC(CC)(C(F)(F)F)C(F)(F)F,O=C(O)C=1C=CC=C2N=C3C(=NC21)C=CC=C3OC4OC(C)C(O)C(O)C4O,O=C(C=1C=CC=CC1)CSC=2N=C(OC=3C=CC=4C=CC=CC4C3)C=C(N2)C,O=C1C=2C=C(C=CC2NC(=O)C3N1CC(OC)C3)C4=CC(Cl)=CC=C4OC,O=C(NCCC=1C=2C=C(F)C=CC2NC1C)C=3C=C(C=C(C3)[N+](=O)[O-])[N+](=O)[O-],OC1=NC(SC)(C(O)=NC1(SC)CC=2C=CC=CC2)CC=3C=CC=CC3,O=C(NCCCN1C=NC=2C(=NC=NC21)N)C=3C=C(C=C(C3)[N+](=O)[O-])[N+](=O)[O-],O=C(NCCC1=NN(C=2N=CN=C(N)C21)C)C=3C=C(C=C(C3)[N+](=O)[O-])[N+](=O)[O-],O=C(O)CCC1=NC=2C(=O)NC(=O)NC2N(C1=O)CC(O)C(O)C(O)CO,O=C(O)C1OC(OC(CO)C2OC(O)C(O)C(O)C2O)C(O)C(O)C1O,O=C(O)C(N)CCCCNC1OC(COP(=O)(O)O)C(O)C(O)C1=O,O=C(OC)C1=C2N=C3C=C(OC)C(OC)=C(C(=O)OC)C3=NC2=CC=C1OC,O=CC(O)C(O)C(O)C(O)C(OC1OC(C(=O)O)C(O)C(O)C1O)CO,O=CC(O)C(O)C(OC1OC(C(=O)O)C(O)C(O)C1O)C(O)C(O)CO 978,978,978,978,978,978,978,978,978,978,978,978,978,978,978,978,978,978,978,978 1.0,0.024601403685860865,0.024307181433787788,0.024060262226380923,0.023558036989564695,0.023121029494230085,0.019432624301167354,0.019223036235687663,0.01895713620171808,0.018444120131033463,0.01772144614350359,0.017699692179073016,0.014471912771481748,0.014119673687129563,0.014003677588456434,0.013777194734809805,0.013271229197674489,0.013622175210628399,0.013126837069787558,0.013116480274482516 1.0,0.9667674330981434,0.952844212591928,0.9491078176531156,0.9199669915395638,0.9006053486667641,0.8755285836709611,0.8720320490152331,0.8700001358076576,0.8644821591937126,0.8190414654523079,0.6510322069313308,0.6333773059240024,0.6204176289423997 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CNP0402789,CNP0045283,CNP0224175,CNP0210976,CNP0289268,CNP0131397,CNP0289868,CNP0364134,CNP0322981,CNP0306518,CNP0028788,CNP0079771,CNP0409654,CNP0423431,CNP0246510,CNP0410093,CNP0321820,CNP0321655,CNP0401784,CNP0401841,CNP0413281,CNP0032132,CNP0405490,CNP0406464,CNP0154489,CNP0337541,CNP0355450,CNP0376982,CNP0030477,CNP0121290,CNP0042472,CNP0371829,CNP0189373,CNP0085774,CNP0200269,CNP0402678,CNP0384149,CNP0334501,CNP0141620,CNP0392991,CNP0225352,CNP0153176,CNP0309676,CNP0235535,CNP0288621,CNP0356553,CNP0292870,CNP0287446,CNP0177893,CNP0239418,CNP0257306,CNP0117207,CNP0173887,CNP0244721,CNP0127758,CNP0168954,CNP0146943 C28H26O9,C28H26O9,C28H26O9,C28H26O9,C28H26O9,C28H26O9,C28H26O9,C28H26O9,C28H26O9,C21H26N6O7S,C26H26N4O5S,C28H26O9,C28H26O9,C28H26O9,C28H26O9,C27H26N2O8,C28H26O9,C28H26O9,C28H26O9,C28H26O9,C27H26N2O8,C23H30N4O5S2,C28H26O9,C27H26N2O8,C21H30O14,C28H27ClN2O5,C21H30O14,C29H22N4O5,C27H27N2O6P,C21H30O14,C28H28NO6S-,C27H26N2O8,C28H26O9,C28H28NO6S-,C28H26O9,C28H26O9,C28H26O9,C28H26O9,C27H26N2O8,C27H26N2O8,C21H30O14,C21H30O14,C21H30O14,C21H30O14,C21H30O14,C21H30O14,C21H30O14,C21H30O14,C21H30O14,C22H28Cl2N8O2,C21H30O14,C21H30O14,C21H30O14,C21H30O14,C21H30O14,C21H30O14,C21H30O14 nan,nan,nan,Benzofurans,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Isoindoles and derivatives,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Carboxylic acids and derivatives,nan,nan,nan,nan,nan,nan 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InChI=1S/C13H18O2/c1-10(2)8-12(14)13(15)9-11-6-4-3-5-7-11/h3-7,10,13,15H,8-9H2,1-2H3,InChI=1S/C13H18O2/c1-3-14-13(15-4-2)11-10-12-8-6-5-7-9-12/h5-11,13H,3-4H2,1-2H3,InChI=1S/C13H18O2/c1-3-12(13(14)15-4-2)10-11-8-6-5-7-9-11/h5-9,12H,3-4,10H2,1-2H3,InChI=1S/C13H18O2/c1-4-12(13(14)15-5-2)11-8-6-10(3)7-9-11/h6-9,12H,4-5H2,1-3H3,InChI=1S/C13H18O2/c1-10(2)8-13(15)7-6-11-4-3-5-12(14)9-11/h3,5-6,8,13,15H,4,7,9H2,1-2H3,InChI=1S/C13H18O2/c1-3-11(2)10-15-13-6-4-12(5-7-13)8-9-14/h3-7,14H,8-10H2,1-2H3,InChI=1S/C13H18O2/c1-11(2)8-10-15-13-5-3-12(4-6-13)7-9-14/h3-6,8,14H,7,9-10H2,1-2H3,InChI=1S/C13H18O2/c1-2-3-7-10-15-13(14)11-12-8-5-4-6-9-12/h4-6,8-9H,2-3,7,10-11H2,1H3,InChI=1S/C13H18O2/c1-11(2)8-9-15-13(14)10-12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3,InChI=1S/C13H18O2/c1-2-3-4-5-13(15)12-8-6-11(10-14)7-9-12/h6-9,14H,2-5,10H2,1H3,InChI=1S/C13H18O2/c1-13(2)11(7-8-12(13)15)9-3-5-10(14)6-4-9/h3-6,11-12,14-15H,7-8H2,1-2H3,InChI=1S/C13H18O2/c1-3-4-5-6-7-8-9-10-11-13(15)12(2)14/h4-7,10-15H,3H2,1-2H3,InChI=1S/C13H18O2/c1-10-9-13(3,15-11(2)14-10)12-7-5-4-6-8-12/h4-8,10-11H,9H2,1-3H3,InChI=1S/C13H18O2/c1-9(14)10-4-5-12-11(8-10)6-7-13(2,3)15-12/h4-5,8-9,14H,6-7H2,1-3H3,InChI=1S/C13H18O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h5,7,10,14H,8H2,1-4H3,InChI=1S/C13H18O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h11,15H,7-8H2,1-4H3,InChI=1S/C13H18O2/c1-4-7-11-8-9-12(14-5-2)13(10-11)15-6-3/h4,8-10H,1,5-7H2,2-3H3,InChI=1S/C13H18O2/c1-8(2)5-6-11-7-12(14)9(3)10(4)13(11)15/h5,7,14-15H,6H2,1-4H3,InChI=1S/C8H18N2O4/c1-9-3-5(11)4(10-2)7(13)8(14)6(3)12/h3-14H,1-2H3,InChI=1S/C13H18O2/c1-5-10(4)12-7-6-11(8-9(2)3)13(14)15-12/h5-7,9H,8H2,1-4H3,InChI=1S/C13H18O2/c1-4-6-7-11-8-9-12(10(3)5-2)15-13(11)14/h5,8-9H,4,6-7H2,1-3H3,InChI=1S/C13H18O2/c1-9-3-2-4-11(13(14)15)8-12-7-10(12)6-5-9/h3,8,10,12H,2,4-7H2,1H3,(H,14,15),InChI=1S/C13H18O2/c1-13(2,3)11-7-5-10(6-8-11)9-12(14)15-4/h5-8H,9H2,1-4H3,InChI=1S/C13H18O2/c1-2-3-9-13(14)15-11-10-12-7-5-4-6-8-12/h4-8H,2-3,9-11H2,1H3,InChI=1S/C13H18O2/c1-3-11(2)13(14)15-10-9-12-7-5-4-6-8-12/h4-8,11H,3,9-10H2,1-2H3,InChI=1S/C13H18O2/c1-11(2)10-13(14)15-9-8-12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3,InChI=1S/C13H18O2/c1-8-3-5-10-9(2)4-6-11(13(14)15)12(10)7-8/h7,10-12H,2-6H2,1H3,(H,14,15),InChI=1S/C13H18O2/c1-2-3-5-10-13(14)15-11-12-8-6-4-7-9-12/h4,6-9H,2-3,5,10-11H2,1H3,InChI=1S/C13H18O2/c1-11(2)8-6-4-5-7-9-13(15)10-12(3)14/h4-11,15H,1-3H3,InChI=1S/C13H18O2/c1-5-6-11(15)12-9(2)10(14)7-8-13(12,3)4/h5-7,14H,8H2,1-4H3,InChI=1S/C13H18O2/c1-3-7-13(14)15-11(2)10-12-8-5-4-6-9-12/h4-6,8-9,11H,3,7,10H2,1-2H3,InChI=1S/C13H18O2/c1-2-15-13-9-7-12(8-10-13)6-4-3-5-11-14/h7-11H,2-6H2,1H3,InChI=1S/C13H18O2/c1-2-3-4-8-11-15-13(14)12-9-6-5-7-10-12/h5-7,9-10H,2-4,8,11H2,1H3,InChI=1S/C13H18O2/c1-3-5-7-8-11-10-15-12(13(11)14)9-6-4-2/h3-9,11-14H,2,10H2,1H3,InChI=1S/C13H18O2/c1-10(2)13(14)15-9-11(3)12-7-5-4-6-8-12/h4-8,10-11H,9H2,1-3H3,InChI=1S/C13H18O2/c1-3-7-13(14)15-10-11(2)12-8-5-4-6-9-12/h4-6,8-9,11H,3,7,10H2,1-2H3,InChI=1S/C13H18O2/c1-3-8-13(14)15-12(4-2)11-9-6-5-7-10-11/h5-7,9-10,12H,3-4,8H2,1-2H3,InChI=1S/C13H18O2/c1-10(2)12(14)15-13(3,4)11-8-6-5-7-9-11/h5-10H,1-4H3,InChI=1S/C13H18O2/c1-2-12(14)10-13(15)9-8-11-6-4-3-5-7-11/h3-7,13,15H,2,8-10H2,1H3,InChI=1S/C13H18O2/c1-3-5-7-9-11-13(15)12(14)10-8-6-4-2/h3-15H,1H2,2H3,InChI=1S/C13H18O2/c1-11(2)13(14)15-10-6-9-12-7-4-3-5-8-12/h3-5,7-8,11H,6,9-10H2,1-2H3,InChI=1S/C13H18O2/c1-8-12(15)5-4-11-6-10(9(2)14)7-13(8,11)3/h7-8,11H,4-6H2,1-3H3,InChI=1S/C13H18O2/c1-5-6-11(15)12-9(2)7-10(14)8-13(12,3)4/h5-6H,7-8H2,1-4H3,InChI=1S/C13H18O2/c1-5-6-11(15)12-9(2)10(14)7-8-13(12,3)4/h5-6H,7-8H2,1-4H3,InChI=1S/C13H18O2/c1-9(14)5-6-11-10(2)12(15)7-8-13(11,3)4/h5-6H,7-8H2,1-4H3,InChI=1S/C13H18O2/c1-5-6-11(15)12-9(2)7-10(14)8-13(12,3)4/h5-7,12H,8H2,1-4H3,InChI=1S/C13H18O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h5-7,12H,8H2,1-4H3,InChI=1S/C13H18O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h6-7H,5,8H2,1-4H3,InChI=1S/C13H18O2/c1-9-7-11(14)8-12(3,4)13(9)6-5-10(2)15-13/h5,7H,6,8H2,1-4H3,InChI=1S/C13H18O2/c1-9-7-11(14)8-12(3,4)13(9)6-5-10(2)15-13/h5-7,10H,8H2,1-4H3,InChI=1S/C13H18O2/c1-11(14)15-13(2,3)10-9-12-7-5-4-6-8-12/h4-8H,9-10H2,1-3H3,InChI=1S/C13H18O2/c14-11-9-4-3-5-10(11)13-7-2-1-6-12(13,8-9)15-13/h9-10H,1-8H2,InChI=1S/C13H18O2/c1-9(2)11-7-8-13(4,15-11)12-6-5-10(3)14-12/h5-6,11H,1,7-8H2,2-4H3,InChI=1S/C13H18O2/c1-9(2)12-5-6-13(4,15-12)11-7-10(3)14-8-11/h7-8,12H,1,5-6H2,2-4H3,InChI=1S/C13H18O2/c1-10(14)6-5-9-13(3,4)12-8-7-11(2)15-12/h5-8H,9H2,1-4H3,InChI=1S/C13H18O2/c1-10(14)6-9-13-11(2,3)7-5-8-12(13,4)15-13/h5-6,8-9H,7H2,1-4H3,InChI=1S/C13H18O2/c1-2-13(14)15-12-7-8-6-11(12)10-5-3-4-9(8)10/h3-4,8-12H,2,5-7H2,1H3,InChI=1S/C13H18O2/c1-7-3-6-10-11-9(7)5-4-8(2)12(11)15-13(10)14/h7,9-12H,2-6H2,1H3,InChI=1S/C13H18O2/c1-7-3-6-10-11-9(7)5-4-8(2)12(11)15-13(10)14/h4,7,9-12H,3,5-6H2,1-2H3,InChI=1S/C13H18O2/c1-9-4-3-5-11-6-12(15)10(8-14)7-13(9,11)2/h7-9,11H,3-6H2,1-2H3 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CNP0324298,CNP0162009,CNP0148060,CNP0030686,CNP0164013,CNP0290286,CNP0297892,CNP0179724,CNP0279445,CNP0140358,CNP0069139,CNP0164853,CNP0175096,CNP0321877,CNP0158779,CNP0301898,CNP0081615,CNP0353646,CNP0343680,CNP0128479,CNP0159130,CNP0187763,CNP0002913,CNP0003032,CNP0079910,CNP0350208,CNP0157425,CNP0185938,CNP0277896,CNP0367959,CNP0002894,CNP0182478,CNP0217855,CNP0262986,CNP0003068,CNP0003069,CNP0042257,CNP0391270,CNP0272798,CNP0436817,CNP0175627,CNP0400535,CNP0003386,CNP0077158,CNP0109580,CNP0077085,CNP0308093,CNP0139387,CNP0003021,CNP0208072,CNP0199576,CNP0386563,CNP0109794,CNP0207339,CNP0324561,CNP0392508,CNP0386492,CNP0310932,CNP0315175,CNP0307216 C13H18O2,C13H18O2,C13H18O2,C13H18O2,C13H18O2,C13H18O2,C13H18O2,C13H18O2,C13H18O2,C13H18O2,C13H18O2,C13H18O2,C13H18O2,C13H18O2,C13H18O2,C13H18O2,C13H18O2,C13H18O2,C8H18N2O4,C13H18O2,C13H18O2,C13H18O2,C13H18O2,C13H18O2,C13H18O2,C13H18O2,C13H18O2,C13H18O2,C13H18O2,C13H18O2,C13H18O2,C13H18O2,C13H18O2,C13H18O2,C13H18O2,C13H18O2,C13H18O2,C13H18O2,C13H18O2,C13H18O2,C13H18O2,C13H18O2,C13H18O2,C13H18O2,C13H18O2,C13H18O2,C13H18O2,C13H18O2,C13H18O2,C13H18O2,C13H18O2,C13H18O2,C13H18O2,C13H18O2,C13H18O2,C13H18O2,C13H18O2,C13H18O2,C13H18O2,C13H18O2 nan,Benzene and substituted derivatives,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,Organooxygen compounds,nan,nan,Carboxylic acids and derivatives,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Oxolanes,nan,nan,Benzene and substituted derivatives,nan,nan,nan,nan,nan,nan,nan,nan,Organooxygen compounds,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan O=C(CC(C)C)C(O)CC=1C=CC=CC1,O(CC)C(OCC)C=CC=1C=CC=CC1,O=C(OCC)C(CC=1C=CC=CC1)CC,O=C(OCC)C(C1=CC=C(C=C1)C)CC,O=C1C=CCC(=CCC(O)C=C(C)C)C1,OCCC1=CC=C(OCC(=CC)C)C=C1,OCCC1=CC=C(OCC=C(C)C)C=C1,O=C(OCCCCC)CC=1C=CC=CC1,O=C(OCCC(C)C)CC=1C=CC=CC1,O=C(C1=CC=C(C=C1)CO)CCCCC,OC1=CC=C(C=C1)C2CCC(O)C2(C)C,OC(C=CC#CC=CC=CCC)C(O)C,O1C(OC(C=2C=CC=CC2)(C)CC1C)C,OC(C1=CC=C2OC(C)(C)CCC2=C1)C,O=C1C=C(C(=C=CC(O)C)C(C)(C)C1)C,O=C(C#CC1=C(C)CC(O)CC1(C)C)C,O(C1=CC=C(C=C1OCC)CC=C)CC,OC=1C=C(C(O)=C(C1C)C)CC=C(C)C,OC1C(O)C(NC)C(O)C(NC)C1O,O=C1OC(=CC=C1CC(C)C)C(=CC)C,O=C1OC(=CC=C1CCCC)C(=CC)C,O=C(O)C1=CC2CC2CCC(=CCC1)C,O=C(OC)CC1=CC=C(C=C1)C(C)(C)C,O=C(OCCC=1C=CC=CC1)CCCC,O=C(OCCC=1C=CC=CC1)C(C)CC,O=C(OCCC=1C=CC=CC1)CC(C)C,O=C(O)C1CCC(=C)C2CCC(=CC12)C,O=C(OCC=1C=CC=CC1)CCCCC,O=C(C=C(O)C=CC=CC=CC(C)C)C,O=C(C=CC)C1=C(C(O)=CCC1(C)C)C,O=C(OC(C)CC=1C=CC=CC1)CCC,O=CCCCCC1=CC=C(OCC)C=C1,O=C(OCCCCCC)C=1C=CC=CC1,OC1C(OCC1C=CC=CC)C=CC=C,O=C(OCC(C=1C=CC=CC1)C)C(C)C,O=C(OCC(C=1C=CC=CC1)C)CCC,O=C(OC(C=1C=CC=CC1)CC)CCC,O=C(OC(C=1C=CC=CC1)(C)C)C(C)C,O=C(CC)CC(O)CCC=1C=CC=CC1,OC(C=CC=CC=C)C(O)C=CC=CC,O=C(OCCCC=1C=CC=CC1)C(C)C,O=C(C1=CC2(C)C(C(=O)CCC2C1)C)C,O=C(C=CC)C1=C(C)CC(=O)CC1(C)C,O=C(C=CC)C1=C(C(=O)CCC1(C)C)C,O=C(C=CC1=C(C(=O)CCC1(C)C)C)C,O=C1C=C(C)C(C(=O)C=CC)C(C)(C)C1,O=C(C=CC1C(=CC(=O)CC1(C)C)C)C,O=C1C=C(C(=CCC(=O)C)C(C)(C)C1)C,O=C1C=C(C)C2(OC(=CC2)C)C(C)(C)C1,O=C1C=C(C)C2(OC(C=C2)C)C(C)(C)C1,O=C(OC(C)(C)CCC=1C=CC=CC1)C,O=C1C2CCCC1C34OC4(CCCC3)C2,O1C(=CC=C1C2(OC(C(=C)C)CC2)C)C,O1C=C(C=C1C)C2(OC(C(=C)C)CC2)C,O=C(C=CCC(C=1OC(=CC1)C)(C)C)C,O=C(C=CC12OC2(C=CCC1(C)C)C)C,O=C(OC1CC2CC1C3CC=CC23)CC,O=C1OC2C(=C)CCC3C(C)CCC1C23,O=C1OC2C(=CCC3C(C)CCC1C23)C,O=CC1=CC2(C)C(C)CCCC2CC1=O 858,858,858,858,858,858,858,858,858,858,858,858,858,858,858,858,858,858,858,858,858,858,858,858,858,858,858,858,858,858,858,858,858,858,858,858,858,858,858,858,858,858,858,858,858,858,858,858,858,858,858,858,858,858,858,858,858,858,858,858 1.0,0.9689838048444954,0.9479843193920338,0.9418931866232366,0.909954651136078,0.9326487179620796,0.9332798618039752,0.8875732883945264,0.8879512361150205,0.8973414444676956,0.8881883596644409,0.8552206229308635,0.8624787153759746,0.8814619323084707,0.8427108134226762,0.8334296310430414,0.8628623469203943,0.8614146451662071,0.8030684837960208,0.8180257434956636,0.8173806030480868,0.8039261694046236,0.8138160329684032,0.7843114000748235,0.7844669811619641,0.7844669811619641,0.7628015669430829,0.7805823604522112,0.750712525996355,0.7433656174294861,0.7585044854019436,0.7581130163992181,0.744592219841574,0.7060877800468244,0.7252180519780599,0.7253964044187894,0.735277870008193,0.7077010297463866,0.6636156138078991,0.6291438781635746,0.6297784183281266,0.5735252172614744,0.5740154596958471,0.5745998709098046,0.576027378281256,0.5715434672572576,0.5723117402745508,0.5719186261972085,0.5677532062282781,0.5687872962451537,0.5871081609104697,0.5473917233806421,0.5512292155181684,0.5497989960955312,0.5379188734523095,0.5310212008953893,0.5239025841534697,0.5127278487187233,0.5141207897273999,0.4661701645663655 1.0,0.9761709039358232,0.6269504616469233 InChI=1S/C9H5NO5/c11-8-5-3-1-2-4-6(5)15-9(12)7(8)10(13)14/h1-4,11H/p-1,InChI=1S/C6H8Cl2N4/c1-3(2)9-6-11-4(7)10-5(8)12-6/h3H,1-2H3,(H,9,10,11,12),InChI=1S/C5H7N2O5P/c8-4-1-3(2-13(10,11)12)6-5(9)7-4/h1H,2H2,(H2,10,11,12)(H2,6,7,8,9) 206.00949580791,206.012601616,206.009257954 CNP0313937,CNP0229735,CNP0104356 C9H4NO5-,C6H8Cl2N4,C5H7N2O5P nan,Triazines,nan O=C1OC=2C=CC=CC2C([O-])=C1[N+](=O)[O-],ClC=1N=C(Cl)N=C(N1)NC(C)C,O=C1C=C(NC(=O)N1)CP(=O)(O)O 1188,1188,1188 1.0,0.9763302806469661,0.7753558594831755 1.0,0.846150930895025,0.4086493423173716 InChI=1S/C9H5NO5/c11-8-5-3-1-2-4-6(5)15-9(12)7(8)10(13)14/h1-4,11H/p-1,InChI=1S/C6H8Cl2N4/c1-3(2)9-6-11-4(7)10-5(8)12-6/h3H,1-2H3,(H,9,10,11,12),InChI=1S/C5H7N2O5P/c8-4-1-3(2-13(10,11)12)6-5(9)7-4/h1H,2H2,(H2,10,11,12)(H2,6,7,8,9) 206.00949580791,206.012601616,206.009257954 CNP0313937,CNP0229735,CNP0104356 C9H4NO5-,C6H8Cl2N4,C5H7N2O5P nan,Triazines,nan O=C1OC=2C=CC=CC2C([O-])=C1[N+](=O)[O-],ClC=1N=C(Cl)N=C(N1)NC(C)C,O=C1C=C(NC(=O)N1)CP(=O)(O)O 961,961,961 1.0,0.8696077092729558,0.6121423534205187 1.0,0.917977561804463,0.9159222161289472,0.890003136191607,0.8854504540425588,0.8578793295837487,0.820577033805388,0.7561042444274485,0.7485772439750837,0.7456489473223424,0.7387819030836802,0.7124915271829823,0.7117377591317706,0.6991145040302089,0.6944852190230315,0.6944852190230315,0.693996532811757,0.692424025764457,0.6911787155655713,0.6906127025057941,0.6846568889468536,0.680561479037326,0.6782587823344054,0.6723162061871468,0.6720728170512031,0.6596363864549596,0.6549777352068243,0.6512704532331928,0.650615730038822,0.6472646288896297,0.6470562322678806,0.6434576267902358,0.6412943117355276,0.6397205174732963,0.6367552164613762,0.633944146850681,0.6290229760195121,0.6266083177124397,0.6192541487235085,0.6119746503477363,0.5951586228469098,0.5813856000767271,0.5812793220592773,0.5765068755726559,0.5754668711644622,0.5670199956638393,0.559152348284637,0.5539575725903144,0.5536503918143998,0.5447243290363104,0.5323783476377295,0.5238577654298816,0.4843694489770856,0.4819447322480465,0.4704154471967547,0.4579075724613388,0.425445552717171,0.3862253136065856,0.3659925581516547 InChI=1S/C12H12O3/c1-3-4-5-6-7-8-11(13)9-10-12(14)15-2/h1,6,8,11,13H,9-10H2,2H3,InChI=1S/C12H12O3/c1-8(13)12(2)7-9-5-3-4-6-10(9)11(14)15-12/h3-6H,7H2,1-2H3,InChI=1S/C12H12O3/c1-9(13)11(8-12(14)15)7-10-5-3-2-4-6-10/h2-7H,8H2,1H3,(H,14,15),InChI=1S/C12H12O3/c1-8(13)11-7-10(12(14)15-11)9-5-3-2-4-6-9/h2-6,10-11H,7H2,1H3,InChI=1S/C12H12O3/c1-2-8(13)7-11-9-5-3-4-6-10(9)12(14)15-11/h3-8,13H,2H2,1H3,InChI=1S/C12H12O3/c1-15-11-7-9(12(13)14)6-8-4-2-3-5-10(8)11/h2-6,11H,7H2,1H3,(H,13,14),InChI=1S/C12H12O3/c1-2-3-4-5-6-7-8-11(13)9-10-12(14)15/h6,8,11,13H,9-10H2,1H3,(H,14,15),InChI=1S/C12H12O3/c1-7(2)12-11(14)9-5-8(6-13)3-4-10(9)15-12/h3-6,11-12,14H,1H2,2H3,InChI=1S/C12H12O3/c1-12(2)6-10(14)9-5-8(7-13)3-4-11(9)15-12/h3-5,7H,6H2,1-2H3,InChI=1S/C12H12O3/c1-3-14-9-4-5-10-8(2)6-12(13)15-11(10)7-9/h4-7H,3H2,1-2H3,InChI=1S/C12H12O3/c13-11-3-1-2-9(8-11)4-5-10-6-7-15-12(10)14/h1-3,6,8,13H,4-5,7H2,InChI=1S/C12H12O3/c1-8-12(15-8)6-5-9-3-2-4-11(13)10(9)7-14-12/h2-6,8,13H,7H2,1H3,InChI=1S/C12H12O3/c1-8-3-4-11-10(6-14-9(2)13)7-15-12(11)5-8/h3-5,7H,6H2,1-2H3,InChI=1S/C12H12O3/c1-7-9(13)4-3-8-5-10(14)11(15)6-12(7,8)2/h3-7,15H,1-2H3,InChI=1S/C12H12O3/c1-2-3-7-10-8-5-4-6-9(13)11(8)12(14)15-10/h4-7,13H,2-3H2,1H3,InChI=1S/C12H12O3/c1-2-3-7-10-11-8(12(14)15-10)5-4-6-9(11)13/h4-7,13H,2-3H2,1H3,InChI=1S/C12H12O3/c1-7-5-4-6-9-10(7)11(14-3)8(2)12(13)15-9/h4-6H,1-3H3,InChI=1S/C12H12O3/c1-3-14-10-7-12(13)15-11-6-8(2)4-5-9(10)11/h4-7H,3H2,1-2H3,InChI=1S/C12H12O3/c1-3-14-11-7-12(13)15-10-5-4-8(2)6-9(10)11/h4-7H,3H2,1-2H3,InChI=1S/C12H12O3/c1-7-4-5-10-9(6-7)11(14-3)8(2)12(13)15-10/h4-6H,1-3H3,InChI=1S/C12H12O3/c1-2-3-4-11-10-7-8(13)5-6-9(10)12(14)15-11/h4-7,13H,2-3H2,1H3,InChI=1S/C12H12O3/c1-2-7-14-10-5-3-9-4-6-12(13)15-11(9)8-10/h3-6,8H,2,7H2,1H3,InChI=1S/C12H12O3/c1-2-14-6-10-7-15-8-12-9(5-13)3-4-11(10)12/h3-5,7-8H,2,6H2,1H3,InChI=1S/C12H12O3/c1-7-10-6-5-8-3-2-4-9(13)11(8)12(14-7)15-10/h2-7,10,12-13H,1H3,InChI=1S/C12H12O3/c1-3-8-5-9-7(2)4-12(14)15-11(9)6-10(8)13/h4-6,13H,3H2,1-2H3,InChI=1S/C12H12O3/c1-8(2)3-4-9-10(7-13)12(15)6-5-11(9)14/h5-6,13-15H,1,7H2,2H3,InChI=1S/C12H12O3/c13-10-3-1-2-8-6-11-12(7-9(8)10)15-5-4-14-11/h6-7H,1-5H2,InChI=1S/C12H12O3/c1-2-11(13)9-7-5-3-4-6-8-10-12(14)15/h2,6,8,11,13H,1,4,10H2,(H,14,15),InChI=1S/C12H12O3/c1-2-3-8-6-12(14)15-11-7-9(13)4-5-10(8)11/h4-7,13H,2-3H2,1H3,InChI=1S/C12H12O3/c1-12(2)4-3-8-5-10-11(14-7-13-10)6-9(8)15-12/h3-6H,7H2,1-2H3,InChI=1S/C12H12O3/c1-7-3-8(6-13)12-9(4-7)11(15-2)5-10(12)14/h3-4,6,11H,5H2,1-2H3,InChI=1S/C12H12O3/c1-6-7(2)12(14)15-11-8(3)10(13)5-4-9(6)11/h4-5,13H,1-3H3,InChI=1S/C12H12O3/c1-8-6-11(14)7-12(15-8)9-2-4-10(13)5-3-9/h2-6,12-13H,7H2,1H3,InChI=1S/C12H12O3/c1-12(14)15-11-9-7-5-3-2-4-6-8-10-13/h6-9,13H,10-11H2,1H3,InChI=1S/C12H12O3/c1-7-8(2)12(13)15-11-6-9(14-3)4-5-10(7)11/h4-6H,1-3H3,InChI=1S/C12H12O3/c1-3-14-9-4-5-11-10(7-9)8(2)6-12(13)15-11/h4-7H,3H2,1-2H3,InChI=1S/C12H12O3/c1-7-5-8-3-4-9(13)12(15-2)11(8)10(14)6-7/h3-6,13-14H,1-2H3,InChI=1S/C12H12O3/c1-6(2)11-10(14)8-4-5-9(13)7(3)12(8)15-11/h4-5,13H,1-3H3,InChI=1S/C12H12O3/c1-7(2)11-6-9-5-8(12(13)14)3-4-10(9)15-11/h3-5,11H,1,6H2,2H3,(H,13,14),InChI=1S/C12H12O3/c1-7-4-9(14-3)6-11-12(7)10(13)5-8(2)15-11/h4-6H,1-3H3,InChI=1S/C12H12O3/c1-12(2)7-6-8-9(11(13)14)4-3-5-10(8)15-12/h3-7H,1-2H3,(H,13,14),InChI=1S/C12H12O3/c1-12(8-14)5-4-10-6-9(7-13)2-3-11(10)15-12/h2-7,14H,8H2,1H3,InChI=1S/C12H12O3/c1-14-10-5-3-4-8-6-7-9(13)12(15-2)11(8)10/h3-7,13H,1-2H3,InChI=1S/C12H12O3/c1-7-3-8(2)12-9(5-11(13)14)6-15-10(12)4-7/h3-4,6H,5H2,1-2H3,(H,13,14),InChI=1S/C12H12O3/c1-2-3-4-5-9-6-10(14)7-12(15)11(9)8-13/h2-8,14-15H,1H3,InChI=1S/C12H12O3/c1-7(2)11-9-6-8(14-3)4-5-10(9)15-12(11)13/h4-6H,1-3H3,InChI=1S/C12H12O3/c1-2-3-10-8-9(4-6-11(10)13)5-7-12(14)15/h2,4-8,13H,1,3H2,(H,14,15),InChI=1S/C12H12O3/c1-6-3-9-8(5-7(2)11(9)13)10(4-6)12(14)15/h3-4,7H,5H2,1-2H3,(H,14,15),InChI=1S/C12H12O3/c1-7-8(2)15-11-6-9(14-3)4-5-10(11)12(7)13/h4-6H,1-3H3,InChI=1S/C12H12O3/c1-15-12(14)5-3-2-4-10-6-8-11(13)9-7-10/h2-9,13H,1H3,InChI=1S/C12H12O3/c1-12(2)6-5-8-7-9(11(13)14)3-4-10(8)15-12/h3-7H,1-2H3,(H,13,14),InChI=1S/C12H12O3/c1-12(2,14)11-6-9-5-8(7-13)3-4-10(9)15-11/h3-7,14H,1-2H3,InChI=1S/C12H12O3/c1-9(13)8-12(15)7-4-10-2-5-11(14)6-3-10/h2-8,14-15H,1H3,InChI=1S/C12H12O3/c1-9(13)8-12(15)7-4-10-2-5-11(14)6-3-10/h2-7,14H,8H2,1H3,InChI=1S/C12H12O3/c1-14-10-7-6-9(13)12-8(10)4-3-5-11(12)15-2/h3-7,13H,1-2H3,InChI=1S/C12H12O3/c1-4-8-10(13-2)7-11-9(5-6-15-11)12(8)14-3/h4-7H,1H2,2-3H3,InChI=1S/C12H12O3/c13-9-11-7-2-1-5-10(11)6-3-4-8-12(14)15/h1-8,13H,9H2,(H,14,15),InChI=1S/C12H12O3/c1-14-10-5-3-4-8-9(13)6-7-11(15-2)12(8)10/h3-7,13H,1-2H3,InChI=1S/C12H12O3/c1-14-11-8-9(3-2-5-13)7-10-4-6-15-12(10)11/h2-4,6-8,13H,5H2,1H3 204.078644244,204.078644244,204.078644244,204.078644244,204.078644244,204.078644244,204.078644244,204.078644244,204.078644244,204.078644244,204.078644244,204.078644244,204.078644244,204.078644244,204.078644244,204.078644244,204.078644244,204.078644244,204.078644244,204.078644244,204.078644244,204.078644244,204.078644244,204.078644244,204.078644244,204.078644244,204.078644244,204.078644244,204.078644244,204.078644244,204.078644244,204.078644244,204.078644244,204.078644244,204.078644244,204.078644244,204.078644244,204.078644244,204.078644244,204.078644244,204.078644244,204.078644244,204.078644244,204.078644244,204.078644244,204.078644244,204.078644244,204.078644244,204.078644244,204.078644244,204.078644244,204.078644244,204.078644244,204.078644244,204.078644244,204.078644244,204.078644244,204.078644244,204.078644244 CNP0251700,CNP0286459,CNP0051082,CNP0212523,CNP0277142,CNP0104736,CNP0252443,CNP0204712,CNP0270953,CNP0396412,CNP0091210,CNP0366696,CNP0104795,CNP0141230,CNP0111291,CNP0264121,CNP0290315,CNP0344251,CNP0155325,CNP0036401,CNP0297169,CNP0407292,CNP0223210,CNP0230609,CNP0198875,CNP0112877,CNP0200814,CNP0388141,CNP0175046,CNP0281488,CNP0173524,CNP0366014,CNP0367597,CNP0114163,CNP0398471,CNP0063284,CNP0333045,CNP0302808,CNP0235748,CNP0195673,CNP0211793,CNP0290174,CNP0204663,CNP0278410,CNP0251480,CNP0288951,CNP0256349,CNP0185451,CNP0434289,CNP0255075,CNP0291328,CNP0313897,CNP0159323,CNP0250085,CNP0261790,CNP0127838,CNP0351460,CNP0306128,CNP0197783 C12H12O3,C12H12O3,C12H12O3,C12H12O3,C12H12O3,C12H12O3,C12H12O3,C12H12O3,C12H12O3,C12H12O3,C12H12O3,C12H12O3,C12H12O3,C12H12O3,C12H12O3,C12H12O3,C12H12O3,C12H12O3,C12H12O3,C12H12O3,C12H12O3,C12H12O3,C12H12O3,C12H12O3,C12H12O3,C12H12O3,C12H12O3,C12H12O3,C12H12O3,C12H12O3,C12H12O3,C12H12O3,C12H12O3,C12H12O3,C12H12O3,C12H12O3,C12H12O3,C12H12O3,C12H12O3,C12H12O3,C12H12O3,C12H12O3,C12H12O3,C12H12O3,C12H12O3,C12H12O3,C12H12O3,C12H12O3,C12H12O3,C12H12O3,C12H12O3,C12H12O3,C12H12O3,C12H12O3,C12H12O3,C12H12O3,C12H12O3,C12H12O3,C12H12O3 Fatty Acyls,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Coumarins and derivatives,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Indanes,nan,nan,nan,nan,nan,nan,nan,nan,nan,Naphthalenes,Benzofurans 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CNP0251700,CNP0277142,CNP0286459,CNP0252443,CNP0104736,CNP0212523,CNP0111291,CNP0366696,CNP0264121,CNP0230609,CNP0407292,CNP0290315,CNP0344251,CNP0155325,CNP0175046,CNP0036401,CNP0141230,CNP0281488,CNP0270953,CNP0204712,CNP0051082,CNP0297169,CNP0223210,CNP0204663,CNP0104795,CNP0200814,CNP0333045,CNP0173524,CNP0290174,CNP0185451,CNP0195673,CNP0396412,CNP0091210,CNP0367597,CNP0211793,CNP0198875,CNP0127838,CNP0302808,CNP0235748,CNP0291328,CNP0313897,CNP0112877,CNP0063284,CNP0306128,CNP0366014,CNP0398471,CNP0261790,CNP0197783,CNP0434289,CNP0159323,CNP0250085,CNP0255075,CNP0288951,CNP0278410,CNP0388141,CNP0251480,CNP0114163,CNP0256349,CNP0351460 C12H12O3,C12H12O3,C12H12O3,C12H12O3,C12H12O3,C12H12O3,C12H12O3,C12H12O3,C12H12O3,C12H12O3,C12H12O3,C12H12O3,C12H12O3,C12H12O3,C12H12O3,C12H12O3,C12H12O3,C12H12O3,C12H12O3,C12H12O3,C12H12O3,C12H12O3,C12H12O3,C12H12O3,C12H12O3,C12H12O3,C12H12O3,C12H12O3,C12H12O3,C12H12O3,C12H12O3,C12H12O3,C12H12O3,C12H12O3,C12H12O3,C12H12O3,C12H12O3,C12H12O3,C12H12O3,C12H12O3,C12H12O3,C12H12O3,C12H12O3,C12H12O3,C12H12O3,C12H12O3,C12H12O3,C12H12O3,C12H12O3,C12H12O3,C12H12O3,C12H12O3,C12H12O3,C12H12O3,C12H12O3,C12H12O3,C12H12O3,C12H12O3,C12H12O3 Fatty Acyls,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Indanes,nan,nan,nan,nan,nan,Coumarins and derivatives,nan,nan,nan,nan,nan,nan,nan,Naphthalenes,nan,nan,nan,Benzofurans,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan 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1050,1050,1050,1050,1050,1050,1050,1050,1050,1050,1050,1050,1050,1050,1050,1050,1050,1050,1050,1050,1050,1050,1050,1050,1050,1050,1050,1050,1050,1050,1050,1050,1050,1050,1050,1050,1050,1050,1050,1050,1050,1050,1050,1050,1050,1050,1050,1050,1050,1050,1050,1050,1050,1050,1050,1050,1050,1050,1050 1.0,0.9999849747625993,0.9857335577639001,0.9766414235878371,0.9691173947671752,0.9654205613552304,0.9758794594405373,0.9655374644657666,0.9712180617316767,0.9630085842494681,0.9743163746906797,0.9806334417322976,0.9811937230422986,0.9798499670704574,0.96925665009246,0.9793284793703847,0.9475619366749222,0.9535472580971194,0.952439248212913,0.954333331093773,0.9478250830308007,0.9577660240356852,0.9433017499015686,0.9540289881262556,0.9441683224431716,0.9440686962582321,0.9483956094143435,0.9414738023648905,0.9477878490010361,0.9404502681119458,0.9571468464441393,0.9657970125610732,0.9372577820809193,0.9358136529682108,0.94347346472324,0.9548074732065883,0.9415335653709846,0.9311216327376486,0.935634327339416,0.9379819605701419,0.9303460343843255,0.9247006851352567,0.9457146711534826,0.9330208994412467,0.9445219697607766,0.9522538226276844,0.9301648184782298,0.9296047280904293,0.9394184085892182,0.9263962457122799,0.922990012528446,0.9263592639132423,0.9219991313543493,0.919982129105793,0.9136057174123476,0.9219413312185647,0.9125074797741325,0.9207416600012518,0.9024698305909405 1.0,0.6874345786955709,0.5231511111205068 InChI=1S/C9H5NO5/c11-8-5-3-1-2-4-6(5)15-9(12)7(8)10(13)14/h1-4,11H/p-1,InChI=1S/C6H8Cl2N4/c1-3(2)9-6-11-4(7)10-5(8)12-6/h3H,1-2H3,(H,9,10,11,12),InChI=1S/C5H7N2O5P/c8-4-1-3(2-13(10,11)12)6-5(9)7-4/h1H,2H2,(H2,10,11,12)(H2,6,7,8,9) 206.00949580791,206.012601616,206.009257954 CNP0313937,CNP0229735,CNP0104356 C9H4NO5-,C6H8Cl2N4,C5H7N2O5P nan,Triazines,nan O=C1OC=2C=CC=CC2C([O-])=C1[N+](=O)[O-],ClC=1N=C(Cl)N=C(N1)NC(C)C,O=C1C=C(NC(=O)N1)CP(=O)(O)O 1997,1997,1997 1.0,0.818635583943005,0.7224708900540797 1.0,0.8455362332274748,0.5167951860703333 InChI=1S/C6H8Cl2N4/c1-3(2)9-6-11-4(7)10-5(8)12-6/h3H,1-2H3,(H,9,10,11,12),InChI=1S/C9H5NO5/c11-8-5-3-1-2-4-6(5)15-9(12)7(8)10(13)14/h1-4,11H/p-1,InChI=1S/C5H7N2O5P/c8-4-1-3(2-13(10,11)12)6-5(9)7-4/h1H,2H2,(H2,10,11,12)(H2,6,7,8,9) 206.012601616,206.00949580791,206.009257954 CNP0229735,CNP0313937,CNP0104356 C6H8Cl2N4,C9H4NO5-,C5H7N2O5P Triazines,nan,nan ClC=1N=C(Cl)N=C(N1)NC(C)C,O=C1OC=2C=CC=CC2C([O-])=C1[N+](=O)[O-],O=C1C=C(NC(=O)N1)CP(=O)(O)O 2025,2025,2025 1.0,0.9675501719541841,0.885810583302056 1.0,0.9797535272073074,0.7653439202049438,0.6947227704501776,0.656033386491965,0.5336177425513315 InChI=1S/C12H9ClO2/c1-15-12(14)10-7-11(13)9-6-4-2-3-5-8(9)10/h2-7H,1H3,InChI=1S/C12H9ClO2/c1-6-3-4-8-9(14)5-7(2)12(15)10(8)11(6)13/h3-5H,1-2H3,InChI=1S/C12H9ClO2/c13-12-7-10(15)5-6-11(12)8-1-3-9(14)4-2-8/h1-7,14-15H,InChI=1S/C12H9ClO2/c13-7-3-5-10-8-9-4-1-2-6-11(9)12(14)15-10/h1-2,4,6,10H,7-8H2,InChI=1S/C6H9N2O5P/c9-6(3-13-14(10,11)12)1-5-2-7-4-8-5/h2,4H,1,3H2,(H,7,8)(H2,10,11,12),InChI=1S/C7H10Cl2N4/c1-7(2,3)13-6-11-4(8)10-5(9)12-6/h1-3H3,(H,10,11,12,13) 220.029107208,220.029107208,220.029107208,220.029107208,220.024908018,220.02825168 CNP0041971,CNP0078100,CNP0335673,CNP0164783,CNP0359208,CNP0059434 C12H9ClO2,C12H9ClO2,C12H9ClO2,C12H9ClO2,C6H9N2O5P,C7H10Cl2N4 nan,nan,nan,nan,nan,nan O=C(OC)C1=CC(Cl)=C2C=CC=CC=C21,O=C1C=C(C(=O)C2=C(Cl)C(=CC=C12)C)C,ClC1=CC(O)=CC=C1C=2C=CC(O)=CC2,O=C1OC(C#CCCl)CC=2C=CC=CC12,O=C(COP(=O)(O)O)CC=1N=CNC1,ClC=1N=C(Cl)N=C(N1)NC(C)(C)C 2048,2048,2048,2048,2048,2048 0.9881652460753543,1.0,0.8555313266665479,0.8340364535992214,0.7942725693702817,0.7228464528827387 1.0,1.0,0.9413084486908224 InChI=1S/C7H6BrFO/c1-10-6-4-2-3-5(9)7(6)8/h2-4H,1H3,InChI=1S/C7H6BrFO/c1-10-7-3-2-5(9)4-6(7)8/h2-4H,1H3,InChI=1S/C7H6BrFO/c1-10-7-3-2-5(8)4-6(7)9/h2-4H,1H3 203.958605132,203.958605132,203.958605132 CNP0108863,CNP0249858,CNP0028895 C7H6BrFO,C7H6BrFO,C7H6BrFO nan,nan,nan FC1=CC=CC(OC)=C1Br,FC1=CC=C(OC)C(Br)=C1,FC1=CC(Br)=CC=C1OC 2100,2100,2100 0.999693548871846,1.0,0.9919017398769878 1.0,0.9617769169951772,0.9446824151553544,0.9345388954896724,0.9191991982114996,0.904323042909375,0.9033553312560738,0.8872832667710376,0.8671052315007792,0.8372984170790864,0.834588544082047,0.8190123550275922,0.8170901540557125,0.816309587458928,0.8107070905636353,0.7978854876243388,0.7908906494350245,0.7807714193249261,0.759813576473355,0.7508667698081455,0.7464488373816307,0.7355670891423592,0.7153258782098683,0.7147875783782327,0.7134386067865496,0.6670277015057241,0.666405780443822,0.6657528282236594,0.6656471868417814,0.6641727595482599,0.6532954063806767,0.6084912709101505,0.5973698653301204,0.5860833692046765,0.579203237807669,0.572086919161659,0.5660044501473115,0.5522464374447473,0.5445513847157215,0.5079433666346403,0.4984806243037237,0.4980696685179568,0.4854621500539083,0.4730351831825782,0.4464075856622517,0.4377358258505179,0.4320226849603952,0.4268408160145504,0.4198335395386873,0.4143354525057243,0.4051295473615112,0.3938755881172805,0.3881199460364092,0.388091607089363,0.3803653587514699,0.3389583967651181,0.338644595510739,0.3200881414479818,0.3125789088840339,0.2965287642582873 InChI=1S/C14H20O2/c1-3-5-7-8-10-14(16)12-11-13(15)9-6-4-2/h2,11-16H,3,5,7-8,10H2,1H3,InChI=1S/C14H20O2/c1-2-3-4-5-6-7-8-9-10-11-13-16-14-12-15/h2,15H,1,3-7,12-14H2,InChI=1S/C14H20O2/c1-2-3-4-5-6-8-12-9-7-10-14(16)13(12)11-15/h4-8,10,12-13,15H,2-3,9,11H2,1H3,InChI=1S/C14H20O2/c1-11-6-8-12(9-7-11)13(15)5-4-10-14(2,3)16/h4,6-10,13,15-16H,5H2,1-3H3,InChI=1S/C14H20O2/c1-4-12(2)9-7-5-6-8-10-14(16)11-13(3)15/h5-12,16H,4H2,1-3H3,InChI=1S/C14H20O2/c1-3-5-6-8-13-9-7-10-14(16-13)11-12(15)4-2/h2,11,13H,3,5-10H2,1H3,InChI=1S/C14H20O2/c1-13(2,16)10-4-6-14(3)7-5-12(15)9-11(14)8-10/h5,7,9-10,16H,4,6,8H2,1-3H3,InChI=1S/C14H20O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h2-4,9-13H2,1H3,(H,15,16),InChI=1S/C14H20O2/c15-10-11-16-14-8-6-13(7-9-14)12-4-2-1-3-5-12/h6-9,12,15H,1-5,10-11H2,InChI=1S/C14H20O2/c1-10(2)5-6-13-9-12(11(3)16-4)7-8-14(13)15/h5,7-9,11,15H,6H2,1-4H3,InChI=1S/C14H20O2/c1-12(2)9-11-16-14-7-5-13(6-8-14)4-3-10-15/h5-9,15H,3-4,10-11H2,1-2H3,InChI=1S/C14H20O2/c1-3-5-7-8-10-12-14(16)13(15)11-9-6-4-2/h2-3,13-16H,1,5,7-8,10-12H2,InChI=1S/C14H20O2/c1-11(2)5-7-13-10-12(4-3-9-15)6-8-14(13)16/h5-6,8,10,15-16H,3-4,7,9H2,1-2H3,InChI=1S/C14H20O2/c1-2-3-4-8-11-16-14(15)12-13-9-6-5-7-10-13/h5-7,9-10H,2-4,8,11-12H2,1H3,InChI=1S/C14H20O2/c1-14(2)12(8-9-13(14)15)10-4-6-11(16-3)7-5-10/h4-7,12-13,15H,8-9H2,1-3H3,InChI=1S/C14H20O2/c1-8-5-11(16)13-12(10(8)7-15)9(2)6-14(13,3)4/h6-8,11,13,16H,5H2,1-4H3,InChI=1S/C14H20O2/c1-8(2)10-4-5-11-7-13(15)14(16)9(3)12(11)6-10/h7,9-10,12,14,16H,1,4-6H2,2-3H3,InChI=1S/C14H20O2/c1-3-4-5-6-7-8-12-9-13(15)10-14(16)11(12)2/h3-8,11-13,15H,9-10H2,1-2H3,InChI=1S/C14H20O2/c1-9-4-3-5-11-6-14(16)13(7-12(9)11)10(2)8-15/h6-7,9-10,15-16H,3-5,8H2,1-2H3,InChI=1S/C14H20O2/c1-2-3-5-10-14(15)16-12-11-13-8-6-4-7-9-13/h4,6-9H,2-3,5,10-12H2,1H3,InChI=1S/C14H20O2/c1-9-4-5-14(3)7-11(8-15)13(16)6-12(14)10(9)2/h7-9,12-13,16H,2,4-6H2,1,3H3,InChI=1S/C14H20O2/c1-4-6-14(15)13(5-2)11-7-9-12(16-3)10-8-11/h7-10,13H,4-6H2,1-3H3,InChI=1S/C14H20O2/c1-2-3-4-5-6-7-14(16)12-8-10-13(15)11-9-12/h8-11,15H,2-7H2,1H3,InChI=1S/C14H20O2/c1-4-5-13(15)10-12-6-8-14(9-7-12)16-11(2)3/h6-9,11H,4-5,10H2,1-3H3,InChI=1S/C14H20O2/c1-12(2)11-14(15)16-10-6-9-13-7-4-3-5-8-13/h3-5,7-8,12H,6,9-11H2,1-2H3,InChI=1S/C14H20O2/c1-9-6-7-11-4-3-5-12(13(11)8-9)10(2)14(15)16/h8,11-13H,2-7H2,1H3,(H,15,16),InChI=1S/C14H20O2/c1-8(2)11-7-12-10(4-5-13(12)15)9(3)6-14(11)16/h12-13,15H,4-7H2,1-3H3,InChI=1S/C14H20O2/c1-14(2)9-3-4-12(14)10-5-7-11(8-6-10)13(15)16/h5,7,12H,3-4,6,8-9H2,1-2H3,(H,15,16),InChI=1S/C9H20N2O4/c1-8(2)5-7(15-11(13)14)6-9(3,4)10(8)12/h7,12-14H,5-6H2,1-4H3,InChI=1S/C14H20O2/c1-4-10-8-13(16)14(3)11(10)6-5-9(2)7-12(14)15/h5,8,11-12,15H,4,6-7H2,1-3H3,InChI=1S/C14H20O2/c1-10(2)5-4-6-11(3)13-9-12(15)7-8-14(13)16/h7-11H,4-6H2,1-3H3,InChI=1S/C14H20O2/c1-8-9(2)13-11(10(3)12(8)15)6-7-14(4,5)16-13/h15H,6-7H2,1-5H3,InChI=1S/C14H20O2/c1-5-10(3)9-12-7-8-13(11(4)6-2)16-14(12)15/h6-8,10H,5,9H2,1-4H3,InChI=1S/C14H20O2/c15-10-11-16-14-9-5-4-8-13(14)12-6-2-1-3-7-12/h1-3,6-7,13-15H,4-5,8-11H2,InChI=1S/C14H20O2/c1-13-11-9-7-5-3-2-4-6-8-10-12-14(15)16-13/h3,5-6,8,10,12-13H,2,4,7,9,11H2,1H3,InChI=1S/C14H20O2/c1-9(2)12-7-6-11(5)8-13(12)16-14(15)10(3)4/h6-10H,1-5H3,InChI=1S/C14H20O2/c1-9(2)12-8-11(5)6-7-13(12)16-14(15)10(3)4/h6-10H,1-5H3,InChI=1S/C14H20O2/c1-8(2)10-4-5-11-12(6-10)9(3)13(15)7-14(11)16/h10-11,14,16H,1,4-7H2,2-3H3,InChI=1S/C14H20O2/c1-13(2,3)10-7-9(15)8-11(12(10)16)14(4,5)6/h7-8H,1-6H3,InChI=1S/C14H20O2/c1-9-11-7-10-5-4-6-13(9,2)14(10,8-15)12(11)16-3/h8,10-12H,1,4-7H2,2-3H3,InChI=1S/C14H20O2/c1-5-14(4)9-8-13(16-14)11(3)12-7-6-10(2)15-12/h5-7,11,13H,1,8-9H2,2-4H3,InChI=1S/C14H20O2/c1-8(2)9-4-5-11(15)10-6-7-14(3)13(16-14)12(9)10/h8-9,13H,4-7H2,1-3H3,InChI=1S/C14H20O2/c1-10-7-5-3-4-6-8-12-11(2)14(15)16-13(12)9-10/h3-4,9,11-13H,5-8H2,1-2H3,InChI=1S/C14H20O2/c1-8(2)10-5-6-13-12(10)7-11(9(3)4)14(15)16-13/h10,12-13H,1,5-7H2,2-4H3,InChI=1S/C14H20O2/c1-10(13(15)16)11-6-8-14(2)7-4-3-5-12(14)9-11/h3,5,11-12H,1,4,6-9H2,2H3,(H,15,16),InChI=1S/C14H20O2/c1-10-7-8-13(14(16)9-10)11(2)5-4-6-12(3)15/h4,6,9,11,13H,5,7-8H2,1-3H3,InChI=1S/C14H20O2/c1-9-5-4-6-11-7-8-12(16)13(10(2)15)14(9,11)3/h6,9,13H,4-5,7-8H2,1-3H3,InChI=1S/C14H20O2/c1-9-5-4-6-11-7-13(16)12(10(2)15)8-14(9,11)3/h8-9,11H,4-7H2,1-3H3,InChI=1S/C14H20O2/c1-9-6-13(16)7-12-5-4-11(10(2)15)8-14(9,12)3/h7,9,11H,4-6,8H2,1-3H3,InChI=1S/C14H20O2/c1-13(2)5-4-6-14(3)8-10(9-15)11(16)7-12(13)14/h8-9,12H,4-7H2,1-3H3,InChI=1S/C14H20O2/c1-8-10-7-13(2,3)5-9-6-14(9,4)11(10)12(15)16-8/h8-9H,5-7H2,1-4H3,InChI=1S/C14H20O2/c1-9-8-13(16)11(3)12(14(9,4)5)7-6-10(2)15/h6-7,9H,8H2,1-5H3,InChI=1S/C14H20O2/c1-9-7-16-8-11(9)13-12(14(13,3)4)6-5-10(2)15/h7-8,12-13H,5-6H2,1-4H3,InChI=1S/C14H20O2/c1-9(2)11-4-5-12(15)13-7-6-10(3)14(13,8-11)16-13/h10-11H,1,4-8H2,2-3H3,InChI=1S/C14H20O2/c1-8-6-12-11(10(3)15)5-4-9(2)14(12)13(16)7-8/h6,11-14,16H,2,4-5,7H2,1,3H3,InChI=1S/C14H20O2/c1-4-8-13(15)16-14(2,3)11-12-9-6-5-7-10-12/h5-7,9-10H,4,8,11H2,1-3H3,InChI=1S/C14H20O2/c1-13(2)8-6-7-14(3)10(16)5-4-9(15)12(14)11(8)13/h8,11-12H,4-7H2,1-3H3,InChI=1S/C14H20O2/c1-13(9-5-11-15)7-3-4-8-14(2)10-6-12-16/h3-10,15-16H,11-12H2,1-2H3,InChI=1S/C14H20O2/c1-12(2)5-4-6-13(3)11-10(16-11)9(15)8-7-14(8,12)13/h8,10-11H,4-7H2,1-3H3,InChI=1S/C14H20O2/c1-9-3-6-12-10(7-9)4-5-11-8-16-13(15)14(11,12)2/h4-5,9-12H,3,6-8H2,1-2H3 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CNP0241112,CNP0431198,CNP0337423,CNP0418025,CNP0134357,CNP0225583,CNP0274371,CNP0337689,CNP0278823,CNP0255727,CNP0302876,CNP0236641,CNP0072811,CNP0210139,CNP0357342,CNP0191456,CNP0357212,CNP0203151,CNP0340243,CNP0193014,CNP0107815,CNP0245370,CNP0222629,CNP0081058,CNP0098539,CNP0071837,CNP0276170,CNP0296270,CNP0431764,CNP0132935,CNP0085940,CNP0143891,CNP0194118,CNP0201270,CNP0286854,CNP0204500,CNP0265837,CNP0214823,CNP0184870,CNP0131674,CNP0107902,CNP0122661,CNP0275645,CNP0238736,CNP0234020,CNP0196455,CNP0342117,CNP0352046,CNP0187823,CNP0018655,CNP0281073,CNP0120683,CNP0275519,CNP0308962,CNP0224266,CNP0080116,CNP0390404,CNP0094907,CNP0241972,CNP0078144,CNP0412953,CNP0183094,CNP0362023,CNP0115578,CNP0415725,CNP0342213,CNP0002509,CNP0231955,CNP0330762,CNP0192356,CNP0219460,CNP0081555,CNP0278112,CNP0177270,CNP0398655,CNP0190688,CNP0329153,CNP0400425,CNP0091337,CNP0417711,CNP0286415,CNP0228188,CNP0263376,CNP0135072,CNP0354162,CNP0102888,CNP0125478,CNP0106638,CNP0205385,CNP0191833,CNP0199393,CNP0152133,CNP0267914,CNP0288152,CNP0313182,CNP0100720,CNP0270249,CNP0434408,CNP0174938,CNP0215174,CNP0076690,CNP0245919,CNP0219373,CNP0158112,CNP0062809,CNP0319120 C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C8H12N6O,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3 Pyrans,nan,nan,nan,nan,nan,nan,nan,Fatty Acyls,nan,nan,Benzene and substituted derivatives,nan,nan,Pyrans,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Isobenzofurans,nan,nan,nan,nan,nan,nan,nan,Phenol ethers,nan,nan,nan,Organooxygen compounds,nan,nan,nan,Pyrans,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Benzene and substituted derivatives,nan,nan,nan,nan,nan,nan,nan,nan,nan,Organooxygen compounds,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Benzene and substituted derivatives,nan,Benzene and substituted derivatives,nan,nan,nan,nan,Phenols,nan,Coumarans,nan,nan,nan,nan,Prenol lipids,nan,nan,nan 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CNP0241112,CNP0418025,CNP0255727,CNP0204500,CNP0214823,CNP0265837,CNP0143891,CNP0286854,CNP0225583,CNP0238736,CNP0337689,CNP0431198,CNP0203151,CNP0302876,CNP0337423,CNP0132935,CNP0085940,CNP0071837,CNP0296270,CNP0210139,CNP0236641,CNP0134357,CNP0278823,CNP0234020,CNP0342117,CNP0072811,CNP0276170,CNP0222629,CNP0245370,CNP0340243,CNP0107902,CNP0107815,CNP0191456,CNP0122661,CNP0274371,CNP0080116,CNP0412953,CNP0131674,CNP0431764,CNP0398655,CNP0275645,CNP0193014,CNP0098539,CNP0228188,CNP0224266,CNP0357342,CNP0183094,CNP0400425,CNP0329153,CNP0187823,CNP0241972,CNP0415725,CNP0094907,CNP0352046,CNP0330762,CNP0357212,CNP0275519,CNP0390404,CNP0115578,CNP0281073,CNP0078144,CNP0219460,CNP0342213,CNP0190688,CNP0081058,CNP0018655,CNP0308962,CNP0192356,CNP0002509,CNP0120683,CNP0278112,CNP0184870,CNP0231955,CNP0362023,CNP0177270,CNP0081555,CNP0263376,CNP0062809,CNP0158112,CNP0215174,CNP0245919,CNP0152133,CNP0076690,CNP0319120,CNP0100720,CNP0354162,CNP0102888,CNP0125478,CNP0091337,CNP0313182,CNP0267914,CNP0417711,CNP0434408,CNP0270249,CNP0174938,CNP0191833,CNP0199393,CNP0205385,CNP0288152,CNP0219373,CNP0194118,CNP0196455,CNP0201270,CNP0106638,CNP0286415,CNP0135072 C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C8H12N6O,C12H16O3,C12H16O3,C12H16O3,C12H16O3 Pyrans,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Isobenzofurans,nan,nan,nan,Benzene and substituted derivatives,nan,Fatty Acyls,nan,Pyrans,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Organooxygen compounds,nan,nan,nan,nan,Pyrans,nan,nan,nan,nan,nan,nan,Benzene and substituted derivatives,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Phenol ethers,Organooxygen compounds,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Phenols,nan,nan,nan,nan,nan,nan,nan,Coumarans,nan,nan,nan,Benzene and substituted derivatives,Benzene and substituted derivatives,nan,Prenol lipids,nan,nan,nan,nan,nan,nan 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CNP0241112,CNP0418025,CNP0214823,CNP0265837,CNP0286854,CNP0204500,CNP0143891,CNP0238736,CNP0132935,CNP0431198,CNP0203151,CNP0337689,CNP0255727,CNP0225583,CNP0302876,CNP0191456,CNP0085940,CNP0071837,CNP0296270,CNP0210139,CNP0278823,CNP0222629,CNP0245370,CNP0340243,CNP0107815,CNP0122661,CNP0018655,CNP0002509,CNP0234020,CNP0192356,CNP0236641,CNP0072811,CNP0276170,CNP0352046,CNP0183094,CNP0412953,CNP0342117,CNP0134357,CNP0241972,CNP0415725,CNP0131674,CNP0094907,CNP0398655,CNP0228188,CNP0193014,CNP0098539,CNP0078144,CNP0115578,CNP0275645,CNP0080116,CNP0281073,CNP0357342,CNP0337423,CNP0390404,CNP0275519,CNP0224266,CNP0431764,CNP0330762,CNP0081058,CNP0190688,CNP0342213,CNP0107902,CNP0400425,CNP0308962,CNP0357212,CNP0187823,CNP0329153,CNP0219460,CNP0274371,CNP0278112,CNP0120683,CNP0184870,CNP0177270,CNP0215174,CNP0245919,CNP0362023,CNP0081555,CNP0263376,CNP0158112,CNP0076690,CNP0100720,CNP0062809,CNP0152133,CNP0102888,CNP0319120,CNP0354162,CNP0231955,CNP0417711,CNP0313182,CNP0267914,CNP0219373,CNP0091337,CNP0174938,CNP0205385,CNP0270249,CNP0288152,CNP0434408,CNP0125478,CNP0191833,CNP0199393,CNP0196455,CNP0106638,CNP0201270,CNP0194118,CNP0286415,CNP0135072 C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C8H12N6O,C12H16O3,C12H16O3,C12H16O3,C12H16O3,C12H16O3 Pyrans,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Isobenzofurans,nan,nan,nan,Fatty Acyls,nan,nan,nan,nan,nan,nan,nan,nan,nan,Benzene and substituted derivatives,nan,nan,nan,nan,nan,Pyrans,nan,nan,nan,nan,Benzene and substituted derivatives,nan,nan,nan,nan,nan,nan,Organooxygen compounds,nan,nan,Pyrans,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Phenol ethers,nan,nan,nan,nan,nan,nan,nan,nan,Phenols,nan,nan,nan,nan,nan,Organooxygen compounds,nan,nan,nan,Prenol lipids,nan,nan,Benzene and substituted derivatives,nan,nan,Coumarans,nan,nan,Benzene and substituted derivatives,nan,nan,nan,nan,nan,nan 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CNP0216540,CNP0109364,CNP0291458,CNP0316513,CNP0170305,CNP0216662,CNP0076117,CNP0106614,CNP0339227,CNP0103979,CNP0193652 C13H10N2O,C13H10N2O,C12H15ClO,C13H10N2O,C13H10N2O,C13H10N2O,C12H15ClO,C12H15ClO,C13H10N2O,C13H10N2O,C13H10N2O nan,Harmala alkaloids,nan,nan,nan,Quinolines and derivatives,nan,nan,nan,nan,nan OC1=CC=CC=2C=3C=CN=C(C=C)C3NC12,O=C(C1=NC=CC=2C=3C=CC=CC3NC12)C,ClCCC(O)(C=1C=CC=CC1)CC=C,OC1=C(N=C2C=CC=CN21)C=3C=CC=CC3,O=C1C=CC=C2C1=NC=3C=CC=CC3N2C,O=C1C=C(NC=2C=CC=CC12)C3=CC=CN3,O=C(C1=CC=C(C=C1C)C)C(Cl)(C)C,O=C(Cl)C1=CC=C(C=C1)CCCCC,N#CC(=C)C(C#N)=CC1=CC=C(OC)C=C1,N1=C2C=CC=CC2=NC=3C1=CC=CC3OC,N1=C2C=CC=CC2=NC3=CC(OC)=CC=C13 620,620,620,620,620,620,620,620,620,620,620 1.0,0.9817228957219826,0.9861741782221266,0.9064478099300676,0.8729290326975676,0.8386477108061735,0.8660177983288977,0.8456289011658239,0.8258770349608914,0.701011407585788,0.7012255041951052 1.0,0.9815711314856358,0.9560257417875182,0.9539795977365196,0.9390655962443578,0.935574918875296,0.935574918875296,0.9265173029195306,0.9194450728918744,0.9177474265898482,0.909555325692938,0.9089105216374046,0.9086177803812606,0.9086177803812606,0.8952323123219016,0.8931847934508446,0.885212766865879,0.8819170385815851,0.8748891411597596,0.8589533261703145,0.8534199814038173,0.8524966657528126,0.8402826059850075,0.8402826059850075,0.8081477918747958,0.7983343813282018,0.7893725372595923,0.7855398136377655,0.784716859367737,0.7660964206644405,0.7446931427862655,0.7329093285419095,0.7203551350704244,0.7124930777800366,0.7119091493197192,0.6997201563630099,0.6893701569855067,0.6860596240914354,0.6828302758274509,0.6815851712352018,0.6530908075511275,0.6464561804843465,0.4688438040626324,0.3872551604421262 InChI=1S/C14H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h7-8H,2-6,9-13H2,1H3,(H,15,16),InChI=1S/C14H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h3-4H,2,5-13H2,1H3,(H,15,16),InChI=1S/C14H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h4-5H,2-3,6-13H2,1H3,(H,15,16),InChI=1S/C14H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h11-12H,2-10,13H2,1H3,(H,15,16),InChI=1S/C14H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h12-13H,2-11H2,1H3,(H,15,16),InChI=1S/C14H26O2/c1-11(2)7-6-8-13(5)9-10-16-14(15)12(3)4/h7,12-13H,6,8-10H2,1-5H3,InChI=1S/C14H26O2/c1-5-7-14(15)16-11-10-13(4)9-6-8-12(2)3/h8,13H,5-7,9-11H2,1-4H3,InChI=1S/C14H26O2/c1-3-4-5-6-7-8-9-10-11-12-13-16-14(2)15/h4-5H,3,6-13H2,1-2H3,InChI=1S/C14H26O2/c1-3-4-5-6-7-8-9-10-11-12-13-16-14(2)15/h5-6H,3-4,7-13H2,1-2H3,InChI=1S/C14H26O2/c1-11(2)7-8-14(5,6)12-15-9-13(3,4)10-16-12/h7,12H,8-10H2,1-6H3,InChI=1S/C14H26O2/c1-3-4-5-6-7-8-9-10-11-12-13-16-14(2)15/h3-4H,5-13H2,1-2H3,InChI=1S/C14H26O2/c1-3-5-7-8-9-10-11-12-14(15)16-13-6-4-2/h11-12H,3-10,13H2,1-2H3,InChI=1S/C14H26O2/c1-11(2)7-6-8-13(5)9-10-16-14(15)12(3)4/h12-13H,1,6-10H2,2-5H3,InChI=1S/C14H26O2/c1-5-7-14(15)16-11-10-13(4)9-6-8-12(2)3/h13H,2,5-11H2,1,3-4H3,InChI=1S/C14H26O2/c1-3-4-5-6-7-8-9-10-11-12-13-16-14(2)15/h8-9H,3-7,10-13H2,1-2H3,InChI=1S/C14H26O2/c1-3-4-5-6-7-8-9-10-11-12-13-16-14(2)15/h3H,1,4-13H2,2H3,InChI=1S/C14H26O2/c1-11(2)6-5-7-12(3)10-14-15-9-8-13(4)16-14/h6,12-14H,5,7-10H2,1-4H3,InChI=1S/C14H26O2/c1-5-8-9-10-14(7-3)11-12(6-2)13(4,15)16-14/h9-10,12,15H,5-8,11H2,1-4H3,InChI=1S/C14H26O2/c1-3-4-5-6-7-8-9-10-11-12-13-16-14(2)15/h6-7H,3-5,8-13H2,1-2H3,InChI=1S/C14H26O2/c1-6-15-14(16-7-2)11-13(5)10-8-9-12(3)4/h9,11,14H,6-8,10H2,1-5H3,InChI=1S/C14H26O2/c1-3-4-5-6-7-8-9-10-11-12-13-16-14(2)15/h12-13H,3-11H2,1-2H3,InChI=1S/C14H26O2/c1-3-5-6-7-8-9-10-11-12-13-14(15)16-4-2/h12-13H,3-11H2,1-2H3,InChI=1S/C14H26O2/c1-4-5-6-7-8-9-10-11-13(2)12-14(15)16-3/h12H,4-11H2,1-3H3,InChI=1S/C14H26O2/c1-3-4-5-6-7-8-9-10-11-12-13-14(15)16-2/h12-13H,3-11H2,1-2H3,InChI=1S/C14H26O2/c1-6-7-12(15)16-10-14(5)9-8-11(2)13(14,3)4/h11H,6-10H2,1-5H3,InChI=1S/C14H26O2/c1-2-3-4-5-6-7-8-10-13-11-9-12-14(15)16-13/h13H,2-12H2,1H3,InChI=1S/C14H26O2/c1-12(2)7-5-8-13(3)10(12)6-9-14(4,16)11(13)15/h10-11,15-16H,5-9H2,1-4H3,InChI=1S/C14H26O2/c1-2-3-4-5-6-7-8-10-13-11-9-12-16-14(13)15/h13H,2-12H2,1H3,InChI=1S/C14H26O2/c1-2-3-4-5-6-7-8-9-10-13-11-12-14(15)16-13/h13H,2-12H2,1H3,InChI=1S/C14H26O2/c1-13-11-9-7-5-3-2-4-6-8-10-12-16-14(13)15/h13H,2-12H2,1H3,InChI=1S/C14H26O2/c1-4-6-7-8-13(15)12-9-10-16-14(3,5-2)11-12/h12H,4-11H2,1-3H3,InChI=1S/C14H26O2/c1-4-5-6-7-8-13(15)12-9-10-16-14(2,3)11-12/h12H,4-11H2,1-3H3,InChI=1S/C14H26O2/c1-13(2,16)10-6-8-14(3)7-4-5-12(15)11(14)9-10/h10-12,15-16H,4-9H2,1-3H3,InChI=1S/C14H26O2/c1-13-10-8-6-4-2-3-5-7-9-11-14(15)16-12-13/h13H,2-12H2,1H3,InChI=1S/C14H26O2/c1-13-11-9-7-5-3-2-4-6-8-10-12-14(15)16-13/h13H,2-12H2,1H3,InChI=1S/C14H26O2/c15-14-12-10-8-6-4-2-1-3-5-7-9-11-13-16-14/h1-13H2,InChI=1S/C14H26O2/c1-10(2)11(9-13(3,4)5)12(15)16-14(6,7)8/h9H2,1-8H3,InChI=1S/C14H26O2/c1-3-4-8-13-9-6-11-14(16-13)10-5-7-12(2)15-14/h12-13H,3-11H2,1-2H3,InChI=1S/C14H26O2/c1-2-3-4-5-6-7-8-9-10-11-14(16)12-13-15/h13H,2-12H2,1H3,InChI=1S/C14H26O2/c1-3-5-6-7-8-9-10-11-12-13-14(15)16-4-2/h4H,2-3,5-13H2,1H3,InChI=1S/C14H26O2/c1-4-5-6-7-8-9-10-11-12-16-14(15)13(2)3/h2,4-12H2,1,3H3,InChI=1S/C14H26O2/c1-3-5-7-9-10-12-14(15)16-13-11-8-6-4-2/h8,11H,3-7,9-10,12-13H2,1-2H3,InChI=1S/C14H26O2/c1-11(2)9-13(5,15)7-8-14(6,16)10-12(3)4/h11-12,15-16H,9-10H2,1-6H3,InChI=1S/C14H26O2/c1-4-6-8-10-12-15-14(3)16-13-11-9-7-5-2/h6-9,14H,4-5,10-13H2,1-3H3 226.193280072,226.193280072,226.193280072,226.193280072,226.193280072,226.193280072,226.193280072,226.193280072,226.193280072,226.193280072,226.193280072,226.193280072,226.193280072,226.193280072,226.193280072,226.193280072,226.193280072,226.193280072,226.193280072,226.193280072,226.193280072,226.193280072,226.193280072,226.193280072,226.193280072,226.193280072,226.193280072,226.193280072,226.193280072,226.193280072,226.193280072,226.193280072,226.193280072,226.193280072,226.193280072,226.193280072,226.193280072,226.193280072,226.193280072,226.193280072,226.193280072,226.193280072,226.193280072,226.193280072 CNP0217475,CNP0128284,CNP0296382,CNP0286494,CNP0189070,CNP0145483,CNP0359188,CNP0132176,CNP0304445,CNP0246812,CNP0230290,CNP0002822,CNP0002841,CNP0002842,CNP0212830,CNP0406625,CNP0364631,CNP0332579,CNP0179053,CNP0248489,CNP0375176,CNP0203006,CNP0230553,CNP0291148,CNP0142257,CNP0142097,CNP0265016,CNP0002797,CNP0302354,CNP0258710,CNP0204121,CNP0361890,CNP0111944,CNP0156010,CNP0261950,CNP0160622,CNP0302046,CNP0267077,CNP0349328,CNP0315574,CNP0077255,CNP0193098,CNP0321781,CNP0003313 C14H26O2,C14H26O2,C14H26O2,C14H26O2,C14H26O2,C14H26O2,C14H26O2,C14H26O2,C14H26O2,C14H26O2,C14H26O2,C14H26O2,C14H26O2,C14H26O2,C14H26O2,C14H26O2,C14H26O2,C14H26O2,C14H26O2,C14H26O2,C14H26O2,C14H26O2,C14H26O2,C14H26O2,C14H26O2,C14H26O2,C14H26O2,C14H26O2,C14H26O2,C14H26O2,C14H26O2,C14H26O2,C14H26O2,C14H26O2,C14H26O2,C14H26O2,C14H26O2,C14H26O2,C14H26O2,C14H26O2,C14H26O2,C14H26O2,C14H26O2,C14H26O2 nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan O=C(O)CCCCCC=CCCCCCC,O=C(O)CCCCCCCCCC=CCC,O=C(O)CCCCCCCCC=CCCC,O=C(O)CC=CCCCCCCCCCC,O=C(O)C=CCCCCCCCCCCC,O=C(OCCC(C)CCC=C(C)C)C(C)C,O=C(OCCC(C)CCC=C(C)C)CCC,O=C(OCCCCCCCCC=CCC)C,O=C(OCCCCCCCC=CCCC)C,O1CC(C)(C)COC1C(C)(C)CC=C(C)C,O=C(OCCCCCCCCCC=CC)C,O=C(OCCCC)C=CCCCCCCC,O=C(OCCC(C)CCCC(=C)C)C(C)C,O=C(OCCC(C)CCCC(=C)C)CCC,O=C(OCCCCC=CCCCCCC)C,O=C(OCCCCCCCCCCC=C)C,O1CCC(OC1CC(C)CCC=C(C)C)C,OC1(OC(C=CCCC)(CC)CC1CC)C,O=C(OCCCCCCC=CCCCC)C,O(CC)C(OCC)C=C(C)CCC=C(C)C,O=C(OC=CCCCCCCCCCC)C,O=C(OCC)C=CCCCCCCCCC,O=C(OC)C=C(C)CCCCCCCCC,O=C(OC)C=CCCCCCCCCCC,O=C(OCC1(C)CCC(C)C1(C)C)CCC,O=C1OC(CCC1)CCCCCCCCC,OC1C(O)(C)CCC2C(C)(C)CCCC12C,O=C1OCCCC1CCCCCCCCC,O=C1OC(CC1)CCCCCCCCCC,O=C1OCCCCCCCCCCCC1C,O=C(CCCCC)C1CCOC(C)(CC)C1,O=C(CCCCCC)C1CCOC(C)(C)C1,OC1CCCC2(C)CCC(CC12)C(O)(C)C,O=C1OCC(C)CCCCCCCCCC1,O=C1OC(C)CCCCCCCCCCC1,O=C1OCCCCCCCCCCCCC1,O=C(OC(C)(C)C)C(=C(C)C)CC(C)(C)C,O1C(C)CCCC12OC(CCCC)CCC2,O=CCC(=O)CCCCCCCCCCC,O=C(OC=C)CCCCCCCCCCC,O=C(OCCCCCCCCCC)C(=C)C,O=C(OCC=CCCC)CCCCCCC,OC(C#CC(O)(C)CC(C)C)(C)CC(C)C,O(CCC=CCC)C(OCCC=CCC)C 1020,1020,1020,1020,1020,1020,1020,1020,1020,1020,1020,1020,1020,1020,1020,1020,1020,1020,1020,1020,1020,1020,1020,1020,1020,1020,1020,1020,1020,1020,1020,1020,1020,1020,1020,1020,1020,1020,1020,1020,1020,1020,1020,1020 1.0,0.9894608399773388,0.9733186455948488,0.9698271168277032,0.9604795683601971,0.9754224457159872,0.9787627587302182,0.972687404280131,0.9682184447859437,0.9317285624011239,0.9619690892832296,0.9800909611492359,0.9556318383041028,0.95849136462122,0.9481605566344706,0.9427431751471513,0.9186570280800257,0.9308526369282614,0.9385044483132304,0.8922739438118225,0.8918461375544766,0.9167371518449745,0.9071066378519037,0.9071066378519037,0.8874553962455249,0.8860761403202405,0.8384362034084903,0.8783960933615871,0.8808893120473863,0.8702061349778915,0.8406680835765193,0.8349287822915834,0.7949362500292299,0.8363340511844312,0.835965065358679,0.8282628108243312,0.8109413954855245,0.783070109643504,0.783406640878484,0.7965477162991292,0.7906143405721396,0.8028317948217543,0.6294444498290989,0.5887590132825903 1.0,1.0,1.0,1.0,0.9563210322246872,0.9192205435325748,0.7516989091669425 InChI=1S/C13H8O3/c14-9-5-3-7-11-12(9)13(15)8-4-1-2-6-10(8)16-11/h1-7,14H,InChI=1S/C13H8O3/c14-10-6-3-5-9-12(15)8-4-1-2-7-11(8)16-13(9)10/h1-7,14H,InChI=1S/C13H8O3/c14-8-5-6-12-10(7-8)13(15)9-3-1-2-4-11(9)16-12/h1-7,14H,InChI=1S/C13H8O3/c14-8-5-6-10-12(7-8)16-11-4-2-1-3-9(11)13(10)15/h1-7,14H,InChI=1S/C13H8O3/c1-2-3-8-12(14)11-7-5-4-6-10(11)9-13(15)16/h1,4-7H,9H2,(H,15,16),InChI=1S/C13H8O3/c14-12-8-3-1-2-4-9(8)13(15)11-7-16-6-5-10(11)12/h1-6H,7H2,InChI=1S/C13H8O3/c14-10-8-13(12-6-3-7-15-12)16-11-5-2-1-4-9(10)11/h1-8H 212.047344116,212.047344116,212.047344116,212.047344116,212.047344116,212.047344116,212.047344116 CNP0218112,CNP0223371,CNP0260625,CNP0309441,CNP0140617,CNP0181233,CNP0367049 C13H8O3,C13H8O3,C13H8O3,C13H8O3,C13H8O3,C13H8O3,C13H8O3 nan,nan,Benzopyrans,nan,nan,nan,nan O=C1C=2C=CC=CC2OC=3C=CC=C(O)C31,O=C1C=2C=CC=CC2OC=3C(O)=CC=CC13,O=C1C=2C=CC=CC2OC3=CC=C(O)C=C31,O=C1C=2C=CC=CC2OC3=CC(O)=CC=C31,O=C(C#CC#C)C=1C=CC=CC1CC(=O)O,O=C1C=2C=CC=CC2C(=O)C3=C1C=COC3,O=C1C=C(OC=2C=CC=CC12)C=3OC=CC3 1967,1967,1967,1967,1967,1967,1967 1.0,0.9990350043548646,0.9995382541933073,1.0,0.9887530740070156,0.9832950048821553,0.9600692554697748 1.0 InChI=1S/C6H3BrCl2O/c7-4-1-3(8)2-5(9)6(4)10/h1-2,10H 239.874432176 CNP0322036 C6H3BrCl2O nan ClC=1C=C(Cl)C(O)=C(Br)C1 2037 1.0 1.0 InChI=1S/C3H7NO5S2/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)/p-1 199.96928787191 CNP0049251 C3H6NO5S2- nan O=C(O)C(N)CSS(=O)(=O)[O-] 2083 1.0 1.0,0.6618213278469749 InChI=1S/C5H7BrN4O/c1-2-3(6)4(11)10(8)5(7)9-2/h8H2,1H3,(H2,7,9),InChI=1S/C3H8O7P2/c1-2-3(9-2)11(4,5)10-12(6,7)8/h2-3H,1H3,(H,4,5)(H2,6,7,8) 217.980322944,217.974525856 CNP0040197,CNP0351709 C5H7BrN4O,C3H8O7P2 nan,nan O=C1C(Br)=C(N=C(N)N1N)C,O=P(O)(O)OP(=O)(O)C1OC1C 2099,2099 1.0,0.811543327788815 1.0,0.89273259102988,0.8868231733491428,0.8594776325352691,0.8232900776714569,0.8187723547680972,0.8187723547680972,0.8139083859856866,0.7952503464246912,0.7952503464246912,0.7803707363761583,0.778434398658062,0.7703415577851859,0.7592512149873726,0.7432064720559922,0.7398985847946844,0.7353158782510617,0.7344253789080437,0.7244652291593405,0.7157985891343985,0.7157985891343985,0.6971737446035179,0.6962960170841678,0.6929331865157321,0.6898045220099016,0.6858388838478997,0.6858388838478997,0.6532755522831813,0.6361275227550934,0.6286059532284313,0.6267923880836432,0.6146181965691431,0.5993908449252305,0.5728179659812378,0.5640701696445559,0.5537101310305962,0.5138240615485397,0.5138240615485397,0.5138240615485397,0.5062262996355451,0.4868356946330406,0.4605407918010673,0.4538261433507697,0.4442327465298795,0.4428688610223162,0.4374038777583816,0.4361397869849518,0.4359453145082974,0.4337046800817052,0.4302129479506557,0.4242079879406488,0.4156840097032259,0.40369884536003,0.4000642268381968,0.392241409445479,0.391401932936828,0.3341041779498765,0.2325477630858457,0.230306715693088,0.230306715693088,0.0,0.0 InChI=1S/C13H12O3/c14-13(12-7-4-9-15-12)16-10-8-11-5-2-1-3-6-11/h1-7,9H,8,10H2,InChI=1S/C13H12O3/c1-10-13(12(14)7-8-15-10)16-9-11-5-3-2-4-6-11/h2-8H,9H2,1H3,InChI=1S/C13H12O3/c1-2-3-5-9-8-11-10(13(15)16-9)6-4-7-12(11)14/h3-8,14H,2H2,1H3,InChI=1S/C13H12O3/c1-2-3-6-10-8-9-5-4-7-11(14)12(9)13(15)16-10/h3-8,14H,2H2,1H3,InChI=1S/C13H12O3/c14-11-8-4-7-10(15-11)13-12(16-13)9-5-2-1-3-6-9/h1-6,8,10,12-13H,7H2,InChI=1S/C13H12O3/c14-9-5-6-11-10(7-9)12(15)13(16-11)8-3-1-2-4-8/h5-7,14H,1-4H2,InChI=1S/C13H12O3/c14-9-5-6-10-11(7-9)16-13(12(10)15)8-3-1-2-4-8/h5-7,14H,1-4H2,InChI=1S/C13H12O3/c1-15-12-8-4-5-9-13(12)16-11-7-3-2-6-10(11)14/h2-9,14H,1H3,InChI=1S/C13H12O3/c1-2-5-11(14)12-8-9-6-3-4-7-10(9)13(15)16-12/h2-8,11,14H,1H3,InChI=1S/C13H12O3/c1-9(14)6-7-11-8-10-4-2-3-5-12(10)13(15)16-11/h2-9,14H,1H3,InChI=1S/C13H12O3/c1-2-10-12(15-10)11-7-8-5-3-4-6-9(8)13(14)16-11/h3-7,10,12H,2H2,1H3,InChI=1S/C13H12O3/c14-11(8-5-6-8)7-12-9-3-1-2-4-10(9)13(15)16-12/h1-4,8,12H,5-7H2,InChI=1S/C13H12O3/c14-11-7-9-13(15)16-12(11)8-6-10-4-2-1-3-5-10/h1-9,11-12,14H,InChI=1S/C13H12O3/c1-7-3-9-5-10(14)6-12-13(9)11(15-7)4-8(2)16-12/h4-7H,3H2,1-2H3,InChI=1S/C13H12O3/c14-11-9-7-5-3-1-2-4-6-8-10-13(16)12-15/h7-10,13-16H,11-12H2,InChI=1S/C13H12O3/c1-7-11(14)6-5-9-8-3-2-4-10(8)13(15)16-12(7)9/h5-6,14H,2-4H2,1H3,InChI=1S/C13H12O3/c1-10(15)4-6-12-9-11(3-2-8-14)5-7-13(12)16/h2-9,16H,1H3,InChI=1S/C13H12O3/c1-7-9-4-5-16-13(15)10(9)6-8-2-3-11(14)12(7)8/h6H,2-5H2,1H3,InChI=1S/C13H12O3/c1-7-6-9-4-3-5-10(15)12(9)13(16)11(7)8(2)14/h3-6,15-16H,1-2H3,InChI=1S/C13H12O3/c1-16-11-7-9(6-10(14)8-11)12-4-2-3-5-13(12)15/h2-8,14-15H,1H3,InChI=1S/C13H12O3/c1-16-13-7-10(6-12(15)8-13)9-2-4-11(14)5-3-9/h2-8,14-15H,1H3,InChI=1S/C13H12O3/c1-7(2)9-4-10-8(3)6-16-12(10)11(5-9)13(14)15/h4-6H,1H2,2-3H3,(H,14,15),InChI=1S/C13H12O3/c1-9-7-12-11(3-4-13(14)16-12)8-10(9)5-6-15-2/h3-8H,1-2H3,InChI=1S/C13H12O3/c1-9(14)5-6-10-3-2-4-12-11(10)7-8-16-13(12)15/h2-6H,7-8H2,1H3,InChI=1S/C13H12O3/c1-3-4-10-11(15-2)7-5-9-6-8-12(14)16-13(9)10/h3,5-8H,1,4H2,2H3,InChI=1S/C13H12O3/c1-8(2)7-10-11(14)5-3-9-4-6-12(15)16-13(9)10/h3-6,14H,1,7H2,2H3,InChI=1S/C13H12O3/c1-9(2)8-15-11-5-3-10-4-6-13(14)16-12(10)7-11/h3-7H,1,8H2,2H3,InChI=1S/C13H12O3/c14-11-5-1-9(2-6-11)13(16)10-3-7-12(15)8-4-10/h1-8,13-16H,InChI=1S/C13H12O3/c1-7(2)12-5-9-4-11(15)10(8(3)14)6-13(9)16-12/h4-6,15H,1H2,2-3H3,InChI=1S/C13H12O3/c1-16-13(15)12-7-6-10-9(8-14)4-2-3-5-11(10)12/h2-7,14H,8H2,1H3,InChI=1S/C13H12O3/c1-3-6-15-10-4-5-12-11(8-10)9(2)7-13(14)16-12/h3-5,7-8H,1,6H2,2H3,InChI=1S/C13H12O3/c1-3-6-15-10-4-5-11-9(2)7-13(14)16-12(11)8-10/h3-5,7-8H,1,6H2,2H3,InChI=1S/C13H12O3/c1-8-3-4-9(7-14)12-10(8)5-6-11(15)13(12)16-2/h3-7,15H,1-2H3,InChI=1S/C13H12O3/c1-2-3-4-5-7-10-11-12(15-11)13(16-10)8-6-9-14-13/h7,11-12H,6,8-9H2,1H3,InChI=1S/C13H12O3/c1-8-9(6-7-14)13(16)11-5-3-2-4-10(11)12(8)15/h2-5,14H,6-7H2,1H3,InChI=1S/C13H12O3/c1-2-3-4-6-12-10(14)9-11-13(12,16-12)7-5-8-15-11/h11H,5,7-9H2,1H3,InChI=1S/C13H12O3/c1-8(13(15)16)9-2-3-11-7-12(14)5-4-10(11)6-9/h2-8,14H,1H3,(H,15,16),InChI=1S/C13H12O3/c14-12-5-4-10-7-9(2-6-13(15)16)1-3-11(10)8-12/h1,3-5,7-8,14H,2,6H2,(H,15,16),InChI=1S/C13H12O3/c1-7-12(8(2)14)11(16)6-9-4-3-5-10(15)13(7)9/h3-6,15-16H,1-2H3,InChI=1S/C13H12O3/c1-2-15-13(14)11-8-9-16-12(11)10-6-4-3-5-7-10/h3-9H,2H2,1H3,InChI=1S/C13H12O3/c1-2-3-4-9-7-10-5-6-13(15)16-12(10)8-11(9)14/h2-3,5-8,14H,4H2,1H3,InChI=1S/C13H12O3/c1-8(14)10-7-6-9-4-3-5-11(16-2)12(9)13(10)15/h3-7,15H,1-2H3,InChI=1S/C13H12O3/c1-7(2)12-6-10-11(16-12)5-4-9(8(3)14)13(10)15/h4-6,15H,1H2,2-3H3,InChI=1S/C13H12O3/c1-8-4-3-5-10-11(8)6-9(16-2)7-12(10)13(14)15/h3-7H,1-2H3,(H,14,15),InChI=1S/C13H12O3/c1-8(2)9-3-4-12-11(5-9)13(15)10(6-14)7-16-12/h3-8H,1-2H3,InChI=1S/C13H12O3/c1-15-11-5-3-4-10-6-9(8-14)7-12(16-2)13(10)11/h3-8H,1-2H3,InChI=1S/C13H12O3/c1-16-8-9-4-2-3-5-11-10(9)6-7-12(11)13(14)15/h2-7H,8H2,1H3,(H,14,15),InChI=1S/C13H12O3/c1-9(13(14)15)16-12-7-6-10-4-2-3-5-11(10)8-12/h2-9H,1H3,(H,14,15),InChI=1S/C13H12O3/c1-7(2)12-5-9-4-10(8(3)14)11(15)6-13(9)16-12/h4-6,15H,1H2,2-3H3,InChI=1S/C13H12O3/c1-15-12-6-5-9-7-11(13(14)16-2)4-3-10(9)8-12/h3-8H,1-2H3,InChI=1S/C13H12O3/c1-8(7-14)13-6-11-5-10(9(2)15)3-4-12(11)16-13/h3-5,7,13H,1,6H2,2H3,InChI=1S/C13H12O3/c1-9(2)4-5-10-8-11(13(14)15)6-7-12(10)16-3/h6-8H,1H2,2-3H3,(H,14,15),InChI=1S/C13H12O3/c1-16-12-8-10(7-11(14)13(12)15)9-5-3-2-4-6-9/h2-8,14-15H,1H3,InChI=1S/C13H12O3/c1-8(14)6-10-4-3-5-12-13(10)11(15)7-9(2)16-12/h3-5,7H,6H2,1-2H3,InChI=1S/C13H12O3/c1-8(7-14)13-6-11-5-10(9(2)15)3-4-12(11)16-13/h3-6,14H,1,7H2,2H3,InChI=1S/C13H12O3/c1-7-13(15)10-6-9(14)5-8-3-2-4-11(16-7)12(8)10/h2-7,13-15H,1H3,InChI=1S/C8H12N2O5/c9-6(8(13)14)7(12)3-2-10-4(11)1-5(10)15-3/h3,5-7,12H,1-2,9H2,(H,13,14),InChI=1S/C13H12O3/c14-10-13(16)12(15)9-5-4-8-11-6-2-1-3-7-11/h1-3,6-7,12-16H,10H2,InChI=1S/C13H12O3/c1-2-3-10-16-12-7-4-11(5-8-12)6-9-13(14)15/h3-9H,1,10H2,(H,14,15),InChI=1S/C13H12O3/c1-10(14)4-2-3-5-11-6-7-12-13(8-11)16-9-15-12/h2-8H,9H2,1H3,InChI=1S/C14H10F2/c1-10(11-2-6-13(15)7-3-11)12-4-8-14(16)9-5-12/h2-9H,1H2,InChI=1S/C14H10F2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h1-10H 216.078644244,216.078644244,216.078644244,216.078644244,216.078644244,216.078644244,216.078644244,216.078644244,216.078644244,216.078644244,216.078644244,216.078644244,216.078644244,216.078644244,216.078644244,216.078644244,216.078644244,216.078644244,216.078644244,216.078644244,216.078644244,216.078644244,216.078644244,216.078644244,216.078644244,216.078644244,216.078644244,216.078644244,216.078644244,216.078644244,216.078644244,216.078644244,216.078644244,216.078644244,216.078644244,216.078644244,216.078644244,216.078644244,216.078644244,216.078644244,216.078644244,216.078644244,216.078644244,216.078644244,216.078644244,216.078644244,216.078644244,216.078644244,216.078644244,216.078644244,216.078644244,216.078644244,216.078644244,216.078644244,216.078644244,216.078644244,216.074621484,216.078644244,216.078644244,216.078644244,216.07505676,216.07505676 CNP0022222,CNP0071053,CNP0188366,CNP0267545,CNP0295606,CNP0042150,CNP0116977,CNP0292808,CNP0115187,CNP0304155,CNP0238680,CNP0169681,CNP0078909,CNP0408621,CNP0246888,CNP0366673,CNP0304231,CNP0211953,CNP0141668,CNP0148033,CNP0161819,CNP0132367,CNP0184344,CNP0132356,CNP0071028,CNP0131291,CNP0158487,CNP0207730,CNP0181208,CNP0228793,CNP0070406,CNP0407807,CNP0392334,CNP0134408,CNP0192694,CNP0305675,CNP0352675,CNP0377438,CNP0428201,CNP0105838,CNP0195157,CNP0436851,CNP0146825,CNP0306724,CNP0061504,CNP0189167,CNP0329052,CNP0065361,CNP0235256,CNP0387940,CNP0195967,CNP0250043,CNP0278392,CNP0429655,CNP0139213,CNP0151338,CNP0028012,CNP0308148,CNP0136793,CNP0138868,CNP0025935,CNP0228570 C13H12O3,C13H12O3,C13H12O3,C13H12O3,C13H12O3,C13H12O3,C13H12O3,C13H12O3,C13H12O3,C13H12O3,C13H12O3,C13H12O3,C13H12O3,C13H12O3,C13H12O3,C13H12O3,C13H12O3,C13H12O3,C13H12O3,C13H12O3,C13H12O3,C13H12O3,C13H12O3,C13H12O3,C13H12O3,C13H12O3,C13H12O3,C13H12O3,C13H12O3,C13H12O3,C13H12O3,C13H12O3,C13H12O3,C13H12O3,C13H12O3,C13H12O3,C13H12O3,C13H12O3,C13H12O3,C13H12O3,C13H12O3,C13H12O3,C13H12O3,C13H12O3,C13H12O3,C13H12O3,C13H12O3,C13H12O3,C13H12O3,C13H12O3,C13H12O3,C13H12O3,C13H12O3,C13H12O3,C13H12O3,C13H12O3,C8H12N2O5,C13H12O3,C13H12O3,C13H12O3,C14H10F2,C14H10F2 Furans,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Indanes,nan,nan,nan,nan,nan,nan,Coumarins and derivatives,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Oxanes,Naphthalenes,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Cinnamic acids and derivatives,nan,nan,nan O=C(OCCC=1C=CC=CC1)C=2OC=CC2,O=C1C=COC(=C1OCC=2C=CC=CC2)C,O=C1OC(C=CCC)=CC=2C(O)=CC=CC12,O=C1OC(C=CCC)=CC=2C=CC=C(O)C12,O=C1OC(CC=C1)C2OC2C=3C=CC=CC3,O=C1C(OC2=CC=C(O)C=C12)=C3CCCC3,O=C1C(OC2=CC(O)=CC=C12)=C3CCCC3,OC=1C=CC=CC1OC=2C=CC=CC2OC,O=C1OC(=CC=2C=CC=CC12)C(O)C=CC,O=C1OC(C=CC(O)C)=CC=2C=CC=CC12,O=C1OC(=CC=2C=CC=CC12)C3OC3CC,O=C1OC(C=2C=CC=CC12)CC(=O)C3CC3,O=C1OC(C=CC=2C=CC=CC2)C(O)C=C1,O=C1C=C2OC(=CC=3OC(C)CC(=C1)C23)C,OCC=CC#CC#CC#CC=CC(O)CO,O=C1OC2=C(C=CC(O)=C2C)C3=C1CCC3,O=CC=CC1=CC=C(O)C(C=CC(=O)C)=C1,O=C1OCCC2=C1C=C3C(C(=O)CC3)=C2C,O=C(C1=C(O)C=2C(O)=CC=CC2C=C1C)C,OC=1C=C(OC)C=C(C1)C=2C=CC=CC2O,OC=1C=CC(=CC1)C2=CC(O)=CC(OC)=C2,O=C(O)C1=CC(=CC2=C1OC=C2C)C(=C)C,O=C1OC=2C=C(C(C=COC)=CC2C=C1)C,O=C1OCCC=2C(=CC=CC12)C=CC(=O)C,O=C1OC2=C(C=C1)C=CC(OC)=C2CC=C,O=C1OC2=C(C=C1)C=CC(O)=C2CC(=C)C,O=C1OC=2C=C(OCC(=C)C)C=CC2C=C1,OC1=CC=C(C=C1)C(O)C2=CC=C(O)C=C2,O=C(C1=CC=2OC(=CC2C=C1O)C(=C)C)C,O=C(OC)C=1C=CC=2C1C=CC=CC2CO,O=C1OC=2C=CC(OCC=C)=CC2C(=C1)C,O=C1OC=2C=C(OCC=C)C=CC2C(=C1)C,O=CC=1C=CC(=C2C=CC(O)=C(OC)C12)C,C(C#CC)#CC=C1OC2(OCCC2)C3OC13,O=C1C=2C=CC=CC2C(=O)C(=C1C)CCO,O=C1CC2OCCCC32OC13C#CC#CC,O=C(O)C(C1=CC=C2C=C(O)C=CC2=C1)C,O=C(O)CCC1=CC=C2C=C(O)C=CC2=C1,O=C(C=1C(O)=CC=2C=CC=C(O)C2C1C)C,O=C(OCC)C=1C=COC1C=2C=CC=CC2,O=C1OC=2C=C(O)C(=CC2C=C1)CC=CC,O=C(C=1C=CC=2C=CC=C(OC)C2C1O)C,O=C(C1=CC=C2OC(=CC2=C1O)C(=C)C)C,O=C(O)C=1C=C(OC)C=C2C1C=CC=C2C,O=CC1=COC2=CC=C(C=C2C1=O)C(C)C,O=CC=1C=C(OC)C=2C(OC)=CC=CC2C1,O=C(O)C=1C=CC=2C1C=CC=CC2COC,O=C(O)C(OC=1C=CC=2C=CC=CC2C1)C,O=C(C1=CC=2C=C(OC2C=C1O)C(=C)C)C,O=C(OC)C1=CC=C2C=C(OC)C=CC2=C1,O=CC(=C)C1OC2=CC=C(C=C2C1)C(=O)C,O=C(O)C1=CC=C(OC)C(C#CC(=C)C)=C1,OC1=CC(=CC(OC)=C1O)C=2C=CC=CC2,O=C1C=C(OC2=CC=CC(=C12)CC(=O)C)C,O=C(C=1C=CC=2OC(=CC2C1)C(=C)CO)C,OC1=CC=2C=CC=C3OC(C)C(O)C(=C1)C32,O=C(O)C(N)C(O)C1OC2N(C(=O)C2)C1,OCC(O)C(O)C#CC#CC=1C=CC=CC1,O=C(O)C=CC1=CC=C(OCC=C=C)C=C1,O=C(C=CC=CC1=CC=C2OCOC2=C1)C,FC1=CC=C(C=C1)C(=C)C2=CC=C(F)C=C2,FC(C=1C=CC=CC1)=C(F)C=2C=CC=CC2 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CNP0376160,CNP0250718,CNP0236353,CNP0360048,CNP0400516,CNP0000256,CNP0360917,CNP0265483,CNP0055065,CNP0121957,CNP0278091,CNP0212355,CNP0342233,CNP0256596,CNP0266157,CNP0278267,CNP0299887,CNP0120460,CNP0379571,CNP0132802,CNP0000253,CNP0431948,CNP0429869,CNP0049726,CNP0208253,CNP0176113,CNP0071453,CNP0173368,CNP0199513,CNP0260562,CNP0253104,CNP0365497,CNP0081628,CNP0271027,CNP0206678,CNP0277753,CNP0307311,CNP0324129,CNP0121014,CNP0240267,CNP0187056,CNP0387045,CNP0319195,CNP0313660,CNP0366741,CNP0151837,CNP0186055,CNP0154547,CNP0320548,CNP0127405,CNP0237827,CNP0294620,CNP0224345,CNP0305880,CNP0162387,CNP0151726,CNP0431684,CNP0364151,CNP0123014,CNP0207753,CNP0330800,CNP0133607,CNP0291991,CNP0288635,CNP0318031,CNP0114288,CNP0171347,CNP0123980 C13H14O3,C13H14O3,C13H14O3,C13H14O3,C13H14O3,C13H14O3,C13H14O3,C13H14O3,C13H14O3,C13H14O3,C13H14O3,C13H14O3,C13H14O3,C13H14O3,C13H14O3,C13H14O3,C13H14O3,C13H14O3,C13H14O3,C13H14O3,C13H14O3,C13H14O3,C13H14O3,C13H14O3,C13H14O3,C13H14O3,C13H14O3,C13H14O3,C13H14O3,C13H14O3,C13H14O3,C13H14O3,C13H14O3,C13H14O3,C13H14O3,C13H14O3,C13H14O3,C13H14O3,C13H14O3,C13H14O3,C13H14O3,C13H14O3,C13H14O3,C13H14O3,C13H14O3,C13H14O3,C13H14O3,C13H14O3,C13H14O3,C13H14O3,C13H14O3,C13H14O3,C13H14O3,C13H14O3,C13H14O3,C13H14O3,C13H14O3,C13H14O3,C13H14O3,C13H14O3,C13H14O3,C13H14O3,C13H14O3,C13H14O3,C13H14O3,C13H14O3,C13H14O3,C13H14O3 nan,nan,nan,nan,nan,Benzopyrans,Benzopyrans,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Benzopyrans,nan,Isocoumarans,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Coumarins and derivatives,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan O=C1OC=2C=C(O)C=CC2C(=C1C(C)C)C,O=C1C=2C=CC=C(O)C2C(OC1)=CCCC,O=C(C1=CC=2C=CC(OC2C=C1O)(C)C)C,O=C1OC(=CC1=CC=2OC=CC2)CC(C)C,O=C(OC=1C=CC=2OC(C=CC2C1)(C)C)C,O=C(OC1=CC=CC=2C=CC(OC12)(C)C)C,O=C(OC)C=1C=CC=2OC(C=CC2C1)(C)C,O=C(C=1C=CC=2OC(C=CC2C1)(C)C)CO,O=C(C=1OC(=CC1)C)CCC=2OC(=CC2)C,O=C(OC)C1=CC=C2OC(C(=C)C)CC2=C1,OC=1C=C(O)C=2OC(C=CC=CC)CC2C1,O=C(O)CCCCC(O)C=C=CC#CC#C,O=C(O)C=C1CCCC=2C=CC=CC2C1O,O=C(C1=CC=C2OC(C=CC2=C1O)(C)C)C,O=C(C1=CC=C2OC(C(=C)C)CC2=C1O)C,O=C(C1=CC=2C=C(OC2C=C1O)C(C)C)C,O=C(C=1C(O)=CC=C2OC(C(=C)C)CC21)C,O=C(C=1C=C(O)C=2OC(C=CC2C1)(C)C)C,O=C1C=2C=CC=CC2CC3(O)CCCOC13,O=C1C=C(C)CC(C2=CC=C(O)C(O)=C2)C1,O=C(OC1=CC=CC=2OC(C=CC12)(C)C)C,O=C1OC(=CC=C1C)C(=CC=CC(=O)C)C,O=C1C2=CC(=C(O)C=C2OC(C=CC)C1)C,O=C(OC)C=1C=CC=C2OC(C=CC21)(C)C,O=C1OC=2C=C(OCC)C=CC2C(=C1C)C,O=C(C=C1OC(C2=CC=C(O)C=C12)(C)C)C,O=C1C=C(OC2=CC=CC(OC)=C12)CCC,O=C(C=1C=C2C(OC(C=CC)C2)=CC1O)C,O=C(C=1C=C2OC(C(=C)C)CC2=CC1O)C,O=C(C=1C=C2C(OC(C(=C)C)C2)=CC1O)C,O=C(C=1C=CC=2C=CC(OC2C1O)(C)C)C,OC1=C(OC)C(=CC=2C=CC=C(OC)C12)C,O=C(C1=CC=C2C(OC(C)(C)CC2=O)=C1)C,O=C(C1=CC=C2OC(C)(C)CC(=O)C2=C1)C,O=C(C1=CC=C2OC(C(=C)C)C(O)C2=C1)C,O=C(C=1C=CC=2OC(C=CC2C1)(C)CO)C,O=C(C1=CC=C2OC(CC2=C1)C3(OC3)C)C,O=C1OC=2C=C(O)C(=CC2C(=C1)C(C)C)C,O=C1OC(C(O)=C1C)CCC=2C=CC=CC2,O=C(C1=CC=C2OC(C(=C)CO)CC2=C1)C,O=C1OC(C=CC=2C=CC=CC2)CC(O)C1,O=C1OC2=C(C=CC(OC)=C2C)C(=C1C)C,O=CC(=C)C1OC2=CC=C(C=C2C1)C(O)C,O=C(C=1C=CC=2OC(=CC2C1)C(C)CO)C,O=C(C=1C=CC=2OC(=CC2C1)C(O)(C)C)C,O=C1C(OC2=CC=C(C=C12)C(O)C)=C(C)C,OC1=CC(=C(OC)C=2C=CC=C(OC)C12)C,O=C(C1=CC(O)=C2OC(C=CC)CC2=C1)C,O=C(C1=CC(O)=C2OC(C(=C)C)CC2=C1)C,O=C(C=CC=CC)C=1C=C(C(O)=CC1O)C,O=C(C=CC=CC)C1=CC=C(O)C(=C1O)C,O=CC(=CCC1=CC(=CC=C1O)C(=O)C)C,O1C(=CC=2C=C(OC)C=C(OC)C12)C(=C)C,O=C(C=C(C)C)C1=CC(=CC=C1O)C(=O)C,O=CC1=CC(=CC=C1OC=C(C)C)C(=O)C,OC=1C=CC2=CC(=CC(OC)=C2C1OC)C,O=C1C=C(OC2=CC(O)=CC(=C12)CCC)C,O=C(C=CC1=CC=C(OC)C=C1)C2(OC2)C,O=C(O)C=CCC(O)C=CC=1C=CC=CC1,O(C1=CC=2C=CC=CC2C(OC)=C1OC)C,O(C=1C=C(OC)C=2C=CC=CC2C1OC)C,O=C1C=2C=C(C(OC)=CC2OC(=C1C)C)C,O=CC1=CC=C(OC)C(=C1)C(=O)C=C(C)C,OC1=CC=C(OC)C(=C1C#CC(=C)C)CO,O1C=2C=C(OC)C(OC)=CC2C=C1C(=C)C,O(C1=CC=C(OC)C=2C(OC)=CC=CC12)C,O=C(O)CC(O)C=CC=CC=1C=CC=CC1,OC1=CC(=CC=2C(OC)=CC=C(OC)C12)C 1166,1166,1166,1166,1166,1166,1166,1166,1166,1166,1166,1166,1166,1166,1166,1166,1166,1166,1166,1166,1166,1166,1166,1166,1166,1166,1166,1166,1166,1166,1166,1166,1166,1166,1166,1166,1166,1166,1166,1166,1166,1166,1166,1166,1166,1166,1166,1166,1166,1166,1166,1166,1166,1166,1166,1166,1166,1166,1166,1166,1166,1166,1166,1166,1166,1166,1166,1166 1.0,0.9197793660629344,0.8746342937025321,0.8805125072563177,0.8715706024290718,0.8697778937518414,0.8583783697018919,0.8530451192227749,0.850725516052724,0.8519892544399108,0.8493538446066847,0.9018263185556544,0.857566998579309,0.8383539531260342,0.8391460338210888,0.8376415407265918,0.8368485606199417,0.8282678728744166,0.8496476078022009,0.8321042797431989,0.823696066227907,0.8215894510479003,0.8233090096029054,0.8105358579321206,0.8075262668530917,0.803733346244779,0.7983502490929166,0.7970747589133764,0.7984201094467182,0.7981085417886009,0.7894517959679895,0.7808968270193779,0.7790896087189563,0.7784398719599224,0.7763779602726993,0.7759636763319884,0.777091203616989,0.772388404597131,0.7902728027241911,0.7714984635406359,0.8032341579169759,0.7594764059425682,0.7611557142095118,0.7581465603624672,0.7571634870041606,0.7529779314523196,0.741825553246121,0.7448067491694418,0.7456799977035731,0.7279267236435691,0.7279267236435691,0.7158388962112535,0.7100247980424549,0.7094485530774374,0.7057974838489061,0.6953007366931216,0.6941614653972006,0.6951206302920299,0.6937215516668838,0.6616449065394615,0.661532316923265,0.6590797570181928,0.6540132060603892,0.6464779232890415,0.634550496712086,0.6303215407680012,0.6085367905089802,0.5837759346807931 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InChI=1S/C10H18O4/c1-9(12)14-10(13)7-5-3-2-4-6-8-11/h11H,2-8H2,1H3,InChI=1S/C10H18O4/c1-3-8(7-12)9(4-5-11)6-10(13)14-2/h3,9,11-12H,4-7H2,1-2H3,InChI=1S/C10H18O4/c1-6(11)5-8-3-4-9(14-8)7(2)10(12)13/h6-9,11H,3-5H2,1-2H3,(H,12,13),InChI=1S/C10H18O4/c11-8-4-2-1-3-5-9(12)6-7-10(13)14/h6-7,9,11-12H,1-5,8H2,(H,13,14),InChI=1S/C10H18O4/c1-2-3-4-5-6-8(10(13)14)7-9(11)12/h8H,2-7H2,1H3,(H,11,12)(H,13,14),InChI=1S/C10H18O4/c1-3-7(11)9-5-4-8(14-9)6(2)10(12)13/h6-9,11H,3-5H2,1-2H3,(H,12,13),InChI=1S/C10H18O4/c1-7(11)2-3-8(12)6-9-4-5-10(13)14-9/h7-9,11-12H,2-6H2,1H3,InChI=1S/C10H18O4/c1-8(11)6-7-9(12)4-2-3-5-10(13)14/h2,4,8-9,11-12H,3,5-7H2,1H3,(H,13,14),InChI=1S/C10H18O4/c1-6(11)5-8-3-4-9(12)7(2)10(13)14-8/h6-9,11-12H,3-5H2,1-2H3,InChI=1S/C10H18O4/c1-7(2)8(10(12)14-4)5-6-9(11)13-3/h7-8H,5-6H2,1-4H3,InChI=1S/C10H18O4/c1-5(2)8-7(12)3-6(4-11)9(13)10(8)14/h3,5,7-14H,4H2,1-2H3,InChI=1S/C10H18O4/c1-7-3-2-4-10(14-7)9(12)8(5-11)6-13-10/h7-9,11-12H,2-6H2,1H3,InChI=1S/C10H18O4/c1-2-3-4-5-7(11)10-8(12)6-9(13)14-10/h7-8,10-12H,2-6H2,1H3,InChI=1S/C10H18O4/c1-6-5-8(11)3-4-9(12)7(2)10(13)14-6/h6-9,11-12H,3-5H2,1-2H3,InChI=1S/C10H18O4/c1-7-5-6-9(12)8(11)3-2-4-10(13)14-7/h7-9,11-12H,2-6H2,1H3,InChI=1S/C10H18O4/c1-5-6-3-8(11)10(2,13)7(6)4-14-9(5)12/h5-9,11-13H,3-4H2,1-2H3,InChI=1S/C10H18O4/c1-6(4-11)7-3-9(13)10(2,14)8(7)5-12/h7-9,11-14H,1,3-5H2,2H3,InChI=1S/C10H18O4/c1-3-13-9(11)7-5-6-8-10(12)14-4-2/h3-8H2,1-2H3,InChI=1S/C10H18O4/c1-2-3-4-12-9-5-8-10(14-9)7(11)6-13-8/h7-11H,2-6H2,1H3,InChI=1S/C10H18O4/c1-7(11)5-8(12)6-9-3-2-4-10(13)14-9/h7-9,11-12H,2-6H2,1H3,InChI=1S/C10H18O4/c1-8(7-10(12)14-3)5-4-6-9(11)13-2/h8H,4-7H2,1-3H3,InChI=1S/C10H18O4/c1-13-9(11)7-5-3-4-6-8-10(12)14-2/h3-8H2,1-2H3,InChI=1S/C10H18O4/c1-6(11)5-8(12)3-4-9-7(2)10(13)14-9/h6-9,11-12H,3-5H2,1-2H3,InChI=1S/C10H18O4/c1-7-2-4-8(5-3-7)10(14,6-11)9(12)13/h7-8,11,14H,2-6H2,1H3,(H,12,13),InChI=1S/C10H18O4/c1-12-8-4-7(6-11)5-9(13-2)10(8)14-3/h6-10H,4-5H2,1-3H3,InChI=1S/C10H18O4/c1-8(7-10(13)14)5-3-2-4-6-9(11)12/h8H,2-7H2,1H3,(H,11,12)(H,13,14),InChI=1S/C10H18O4/c1-7-5-6-8(2,10(4,12)13-7)14-9(7,3)11/h11-12H,5-6H2,1-4H3,InChI=1S/C10H18O4/c1-3-5-7-13-9(11)10(12)14-8-6-4-2/h3-8H2,1-2H3,InChI=1S/C10H18O4/c1-14-10(13)8-6-4-2-3-5-7-9(11)12/h2-8H2,1H3,(H,11,12),InChI=1S/C13H15NO/c15-13(8-10-14-11-9-13)7-6-12-4-2-1-3-5-12/h1-5,14-15H,8-11H2/p+1,InChI=1S/C10H18O4/c1-7(6-9(12)13)4-5-8(11)10(2,3)14/h6,8,11,14H,4-5H2,1-3H3,(H,12,13),InChI=1S/C11H14N4/c1-8(2)3-5-15-6-4-9(12)10-11(15)14-7-13-10/h3-4,6-7,12H,5H2,1-2H3,(H,13,14),InChI=1S/C10H18O4/c1-6(2)5-8(11)14-9(7(3)4)10(12)13/h6-7,9H,5H2,1-4H3,(H,12,13),InChI=1S/C10H18O4/c1-4-6-9(11)13-8(3)14-10(12)7-5-2/h8H,4-7H2,1-3H3 202.120509056,202.120509056,202.120509056,202.120509056,202.120509056,202.120509056,202.120509056,202.120509056,202.120509056,202.120509056,202.120509056,202.120509056,202.120509056,202.120509056,202.120509056,202.120509056,202.120509056,202.120509056,202.120509056,202.120509056,202.120509056,202.120509056,202.120509056,202.120509056,202.120509056,202.120509056,202.120509056,202.120509056,202.120509056,202.12264055209,202.120509056,202.121846448,202.120509056,202.120509056 CNP0220022,CNP0350766,CNP0353648,CNP0251669,CNP0253867,CNP0326888,CNP0347417,CNP0071825,CNP0148281,CNP0200197,CNP0147258,CNP0284789,CNP0232136,CNP0435046,CNP0341522,CNP0210946,CNP0226683,CNP0031190,CNP0199486,CNP0071827,CNP0190063,CNP0371182,CNP0121525,CNP0118615,CNP0054426,CNP0139369,CNP0365924,CNP0267112,CNP0202412,CNP0402623,CNP0259603,CNP0211164,CNP0384862,CNP0425806 C10H18O4,C10H18O4,C10H18O4,C10H18O4,C10H18O4,C10H18O4,C10H18O4,C10H18O4,C10H18O4,C10H18O4,C10H18O4,C10H18O4,C10H18O4,C10H18O4,C10H18O4,C10H18O4,C10H18O4,C10H18O4,C10H18O4,C10H18O4,C10H18O4,C10H18O4,C10H18O4,C10H18O4,C10H18O4,C10H18O4,C10H18O4,C10H18O4,C10H18O4,C13H16NO+,C10H18O4,C11H14N4,C10H18O4,C10H18O4 nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,nan,Dioxanes,nan,nan,nan,nan,Imidazopyridines,nan,nan O=C(OC(=O)CCCCCCCO)C,O=C(OC)CC(C(=CC)CO)CCO,O=C(O)C(C)C1OC(CC1)CC(O)C,O=C(O)C=CC(O)CCCCCCO,O=C(O)CC(C(=O)O)CCCCCC,O=C(O)C(C)C1OC(CC1)C(O)CC,O=C1OC(CC1)CC(O)CCC(O)C,O=C(O)CCC=CC(O)CCC(O)C,O=C1OC(CCC(O)C1C)CC(O)C,O=C(OC)CCC(C(=O)OC)C(C)C,OCC1=CC(O)C(C(O)C1O)C(C)C,OCC1COC2(OC(C)CCC2)C1O,O=C1OC(C(O)C1)C(O)CCCCC,O=C1OC(C)CC(O)CCC(O)C1C,O=C1OC(C)CCC(O)C(O)CCC1,OC1OCC2C(CC(O)C2(O)C)C1C,OCC(=C)C1CC(O)C(O)(C)C1CO,O=C(OCC)CCCCC(=O)OCC,OC1COC2CC(OCCCC)OC12,O=C1OC(CCC1)CC(O)CC(O)C,O=C(OC)CCCC(C)CC(=O)OC,O=C(OC)CCCCCCC(=O)OC,O=C1OC(CCC(O)CC(O)C)C1C,O=C(O)C(O)(CO)C1CCC(C)CC1,O=CC1CC(OC)C(OC)C(OC)C1,O=C(O)CCCCCC(C)CC(=O)O,OC1(OC2(C)CCC1(OC2(O)C)C)C,O=C(OCCCC)C(=O)OCCCC,O=C(O)CCCCCCCC(=O)OC,OC1(C#CC=2C=CC=CC2)CC[NH2+]CC1,O=C(O)C=C(C)CCC(O)C(O)(C)C,N=C1C=CN(C=2N=CNC12)CC=C(C)C,O=C(O)C(OC(=O)CC(C)C)C(C)C,O=C(OC(OC(=O)CCC)C)CCC 712,712,712,712,712,712,712,712,712,712,712,712,712,712,712,712,712,712,712,712,712,712,712,712,712,712,712,712,712,712,712,712,712,712 1.0,0.7576379753436051,0.9143996917184612,0.7398653894496374,0.8419127309694482,0.8661944480487855,0.9456038924304182,0.7205416513734225,0.9249428345861798,0.8270782920961296,0.6821038351857213,0.7275733117474654,0.8560108228610409,0.9211579113719897,0.8787981933548598,0.7111319447930697,0.6522589007686499,0.8258200026749662,0.661936406556167,0.8402460261070299,0.884076691571309,0.9005164156072321,0.8600062294065381,0.7262935755595588,0.6779570192139117,0.7407556462360237,0.5940366022355805,0.5766509227253566,0.82192292386143,0.4980822619512324,0.5252808524907122,0.4455392028980278,0.5305296032612286,0.4617832652356923 1.0,0.9655890395390616,0.9487037596299496,0.9059381672905436,0.8967976144374096,0.8201011931365444,0.8126078938596386,0.7920421620942135,0.7837498252122901,0.7658152901625955,0.7559172792436072,0.7534017972917386,0.7483723607274703,0.7323023479336341,0.7250942510662747,0.7175862564865556,0.713944374981973,0.702527990366521,0.6917817389647029,0.690917725931088,0.6726880714605108,0.6328250274708742,0.63242383851776,0.6035702010508748,0.6035317122509228,0.5881320027589418,0.5803502917933516,0.5372392184542021,0.5135877620096545,0.459494602438083,0.3409006530530084,0.2117362628361978,0.2097401244691933,0.1825845679075425 InChI=1S/C10H18O4/c1-2-3-4-5-6-8(10(13)14)7-9(11)12/h8H,2-7H2,1H3,(H,11,12)(H,13,14),InChI=1S/C10H18O4/c1-9(12)14-10(13)7-5-3-2-4-6-8-11/h11H,2-8H2,1H3,InChI=1S/C10H18O4/c1-7(2)8(10(12)14-4)5-6-9(11)13-3/h7-8H,5-6H2,1-4H3,InChI=1S/C10H18O4/c1-2-3-4-5-7(11)10-8(12)6-9(13)14-10/h7-8,10-12H,2-6H2,1H3,InChI=1S/C10H18O4/c1-8(7-10(13)14)5-3-2-4-6-9(11)12/h8H,2-7H2,1H3,(H,11,12)(H,13,14),InChI=1S/C10H18O4/c1-3-8(7-12)9(4-5-11)6-10(13)14-2/h3,9,11-12H,4-7H2,1-2H3,InChI=1S/C10H18O4/c1-5(2)8-7(12)3-6(4-11)9(13)10(8)14/h3,5,7-14H,4H2,1-2H3,InChI=1S/C10H18O4/c1-3-7(11)9-5-4-8(14-9)6(2)10(12)13/h6-9,11H,3-5H2,1-2H3,(H,12,13),InChI=1S/C10H18O4/c1-6(11)5-8-3-4-9(14-8)7(2)10(12)13/h6-9,11H,3-5H2,1-2H3,(H,12,13),InChI=1S/C10H18O4/c1-7(11)2-3-8(12)6-9-4-5-10(13)14-9/h7-9,11-12H,2-6H2,1H3,InChI=1S/C10H18O4/c1-6(11)5-8-3-4-9(12)7(2)10(13)14-8/h6-9,11-12H,3-5H2,1-2H3,InChI=1S/C10H18O4/c11-8-4-2-1-3-5-9(12)6-7-10(13)14/h6-7,9,11-12H,1-5,8H2,(H,13,14),InChI=1S/C10H18O4/c1-7-5-6-9(12)8(11)3-2-4-10(13)14-7/h7-9,11-12H,2-6H2,1H3,InChI=1S/C10H18O4/c1-5-6-3-8(11)10(2,13)7(6)4-14-9(5)12/h5-9,11-13H,3-4H2,1-2H3,InChI=1S/C10H18O4/c1-14-10(13)8-6-4-2-3-5-7-9(11)12/h2-8H2,1H3,(H,11,12),InChI=1S/C10H18O4/c1-8(11)6-7-9(12)4-2-3-5-10(13)14/h2,4,8-9,11-12H,3,5-7H2,1H3,(H,13,14),InChI=1S/C10H18O4/c1-6-5-8(11)3-4-9(12)7(2)10(13)14-6/h6-9,11-12H,3-5H2,1-2H3,InChI=1S/C10H18O4/c1-7-3-2-4-10(14-7)9(12)8(5-11)6-13-10/h7-9,11-12H,2-6H2,1H3,InChI=1S/C10H18O4/c1-8(7-10(12)14-3)5-4-6-9(11)13-2/h8H,4-7H2,1-3H3,InChI=1S/C10H18O4/c1-13-9(11)7-5-3-4-6-8-10(12)14-2/h3-8H2,1-2H3,InChI=1S/C10H18O4/c1-7(11)5-8(12)6-9-3-2-4-10(13)14-9/h7-9,11-12H,2-6H2,1H3,InChI=1S/C10H18O4/c1-2-3-4-12-9-5-8-10(14-9)7(11)6-13-8/h7-11H,2-6H2,1H3,InChI=1S/C10H18O4/c1-3-13-9(11)7-5-6-8-10(12)14-4-2/h3-8H2,1-2H3,InChI=1S/C10H18O4/c1-6(11)5-8(12)3-4-9-7(2)10(13)14-9/h6-9,11-12H,3-5H2,1-2H3,InChI=1S/C10H18O4/c1-6(2)5-8(11)14-9(7(3)4)10(12)13/h6-7,9H,5H2,1-4H3,(H,12,13),InChI=1S/C10H18O4/c1-7-2-4-8(5-3-7)10(14,6-11)9(12)13/h7-8,11,14H,2-6H2,1H3,(H,12,13),InChI=1S/C10H18O4/c1-7(6-9(12)13)4-5-8(11)10(2,3)14/h6,8,11,14H,4-5H2,1-3H3,(H,12,13),InChI=1S/C10H18O4/c1-6(4-11)7-3-9(13)10(2,14)8(7)5-12/h7-9,11-14H,1,3-5H2,2H3,InChI=1S/C10H18O4/c1-12-8-4-7(6-11)5-9(13-2)10(8)14-3/h6-10H,4-5H2,1-3H3,InChI=1S/C10H18O4/c1-3-5-7-13-9(11)10(12)14-8-6-4-2/h3-8H2,1-2H3,InChI=1S/C10H18O4/c1-7-5-6-8(2,10(4,12)13-7)14-9(7,3)11/h11-12H,5-6H2,1-4H3,InChI=1S/C10H18O4/c1-4-6-9(11)13-8(3)14-10(12)7-5-2/h8H,4-7H2,1-3H3,InChI=1S/C13H15NO/c15-13(8-10-14-11-9-13)7-6-12-4-2-1-3-5-12/h1-5,14-15H,8-11H2/p+1,InChI=1S/C11H14N4/c1-8(2)3-5-15-6-4-9(12)10-11(15)14-7-13-10/h3-4,6-7,12H,5H2,1-2H3,(H,13,14) 202.120509056,202.120509056,202.120509056,202.120509056,202.120509056,202.120509056,202.120509056,202.120509056,202.120509056,202.120509056,202.120509056,202.120509056,202.120509056,202.120509056,202.120509056,202.120509056,202.120509056,202.120509056,202.120509056,202.120509056,202.120509056,202.120509056,202.120509056,202.120509056,202.120509056,202.120509056,202.120509056,202.120509056,202.120509056,202.120509056,202.120509056,202.120509056,202.12264055209,202.121846448 CNP0253867,CNP0220022,CNP0200197,CNP0232136,CNP0139369,CNP0350766,CNP0147258,CNP0326888,CNP0353648,CNP0347417,CNP0148281,CNP0251669,CNP0341522,CNP0210946,CNP0202412,CNP0071825,CNP0435046,CNP0284789,CNP0190063,CNP0371182,CNP0071827,CNP0199486,CNP0031190,CNP0121525,CNP0384862,CNP0118615,CNP0259603,CNP0226683,CNP0054426,CNP0267112,CNP0365924,CNP0425806,CNP0402623,CNP0211164 C10H18O4,C10H18O4,C10H18O4,C10H18O4,C10H18O4,C10H18O4,C10H18O4,C10H18O4,C10H18O4,C10H18O4,C10H18O4,C10H18O4,C10H18O4,C10H18O4,C10H18O4,C10H18O4,C10H18O4,C10H18O4,C10H18O4,C10H18O4,C10H18O4,C10H18O4,C10H18O4,C10H18O4,C10H18O4,C10H18O4,C10H18O4,C10H18O4,C10H18O4,C10H18O4,C10H18O4,C10H18O4,C13H16NO+,C11H14N4 nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,Dioxanes,nan,nan,Imidazopyridines O=C(O)CC(C(=O)O)CCCCCC,O=C(OC(=O)CCCCCCCO)C,O=C(OC)CCC(C(=O)OC)C(C)C,O=C1OC(C(O)C1)C(O)CCCCC,O=C(O)CCCCCC(C)CC(=O)O,O=C(OC)CC(C(=CC)CO)CCO,OCC1=CC(O)C(C(O)C1O)C(C)C,O=C(O)C(C)C1OC(CC1)C(O)CC,O=C(O)C(C)C1OC(CC1)CC(O)C,O=C1OC(CC1)CC(O)CCC(O)C,O=C1OC(CCC(O)C1C)CC(O)C,O=C(O)C=CC(O)CCCCCCO,O=C1OC(C)CCC(O)C(O)CCC1,OC1OCC2C(CC(O)C2(O)C)C1C,O=C(O)CCCCCCCC(=O)OC,O=C(O)CCC=CC(O)CCC(O)C,O=C1OC(C)CC(O)CCC(O)C1C,OCC1COC2(OC(C)CCC2)C1O,O=C(OC)CCCC(C)CC(=O)OC,O=C(OC)CCCCCCC(=O)OC,O=C1OC(CCC1)CC(O)CC(O)C,OC1COC2CC(OCCCC)OC12,O=C(OCC)CCCCC(=O)OCC,O=C1OC(CCC(O)CC(O)C)C1C,O=C(O)C(OC(=O)CC(C)C)C(C)C,O=C(O)C(O)(CO)C1CCC(C)CC1,O=C(O)C=C(C)CCC(O)C(O)(C)C,OCC(=C)C1CC(O)C(O)(C)C1CO,O=CC1CC(OC)C(OC)C(OC)C1,O=C(OCCCC)C(=O)OCCCC,OC1(OC2(C)CCC1(OC2(O)C)C)C,O=C(OC(OC(=O)CCC)C)CCC,OC1(C#CC=2C=CC=CC2)CC[NH2+]CC1,N=C1C=CN(C=2N=CNC12)CC=C(C)C 821,821,821,821,821,821,821,821,821,821,821,821,821,821,821,821,821,821,821,821,821,821,821,821,821,821,821,821,821,821,821,821,821,821 0.8650181065523732,1.0,0.8558909493793561,0.9337824222309804,0.8528257416028335,0.7055801128231611,0.6790247555760676,0.8612407210096064,0.8911888330509901,0.9377746753077787,0.9215059110142658,0.6745820604457969,0.9042910004280885,0.7209242331703756,0.886251510507964,0.6599836911033732,0.9325430007650903,0.7055703130536242,0.855551386932623,0.8727507464809001,0.8565336152539983,0.6423654917748532,0.784348720312065,0.8720080784185833,0.6547980407330928,0.6936894762287517,0.6142733586824004,0.5684839011876838,0.6335583228487329,0.5708694584153268,0.5304083273359123,0.44535053217188525,0.39157555774951947,0.3756913834697425 1.0,0.6533714995486016,0.6250338798024462,0.3271181757538212,0.253977855246615,0.253977855246615,0.2148766004935114,0.2088955462051816 InChI=1S/C14H27NO/c1-2-3-4-5-6-9-12-15-13-10-7-8-11-14(15)16/h2-13H2,1H3,InChI=1S/C14H27NO/c1-9(2)13-7-12(16)8-14-10(3)5-6-11(4)15(13)14/h9-14,16H,5-8H2,1-4H3,InChI=1S/C14H27NO/c1-7-15(8-2)12(16)14(6)10-9-11(3)13(14,4)5/h11H,7-10H2,1-6H3,InChI=1S/C14H27NO/c1-3-4-5-6-7-8-9-10-11-12-14(16)13(2)15/h3-5,13-14,16H,1,6-12,15H2,2H3,InChI=1S/C14H27NO/c1-3-4-5-6-7-8-9-10-11-12-14(16)13(2)15/h3,11-14,16H,1,4-10,15H2,2H3,InChI=1S/C14H27NO/c1-3-4-5-6-7-8-9-10-11-12-14(16)13(2)15/h3,10-11,13-14,16H,1,4-9,12,15H2,2H3,InChI=1S/C14H27NO/c1-3-4-5-6-7-8-9-10-11-12-14(16)13(2)15/h8-11,13-14,16H,3-7,12,15H2,1-2H3,InChI=1S/C14H27NO/c1-4-5-6-7-8-9-10-11-14(16)15-12-13(2)3/h10-11,13H,4-9,12H2,1-3H3,(H,15,16) 225.209264484,225.209264484,225.209264484,225.209264484,225.209264484,225.209264484,225.209264484,225.209264484 CNP0047392,CNP0260670,CNP0069056,CNP0210986,CNP0151153,CNP0429254,CNP0207039,CNP0201035 C14H27NO,C14H27NO,C14H27NO,C14H27NO,C14H27NO,C14H27NO,C14H27NO,C14H27NO nan,nan,nan,nan,nan,Organonitrogen compounds,nan,nan O=C1N(CCCCC1)CCCCCCCC,OC1CC(N2C(C)CCC(C)C2C1)C(C)C,O=C(N(CC)CC)C1(C)CCC(C)C1(C)C,OC(CCCCCCCC=CC=C)C(N)C,OC(C=CCCCCCCCC=C)C(N)C,OC(CC=CCCCCCCC=C)C(N)C,OC(CC=CC=CCCCCCC)C(N)C,O=C(C=CCCCCCCC)NCC(C)C 777,777,777,777,777,777,777,777 1.0,0.7725406485597754,0.7550725643127945,0.571772329503318,0.5236598140586499,0.523200585318009,0.5002795351426975,0.4886523659152522 1.0,0.9902829670613864,0.9883091324204044,0.9168967500609396,0.8933812327442017,0.8846711134190588,0.8254416550466847,0.8036764092680679,0.7772355628333366,0.740397914720345,0.7369185504137561,0.7191649600672863,0.7183474683091532,0.7183279226543154,0.7150004668826672,0.7086034177517971,0.6749257708567977,0.6746637024578204,0.6727115513829135,0.671249858840326,0.6704971077776556,0.6653507408603069,0.6590242910974925,0.6480770372737022,0.6323529183989463,0.6239053012975143,0.6129509168218333,0.6061402074856856,0.6041756704160487,0.6006027711079465,0.5890261535969598,0.5799211039198063,0.5798793430252812,0.573441785790592,0.5734119106474408,0.5724530038952851,0.5371358829169348,0.5325237067593207,0.5325237067593207,0.5256366126304103,0.5086376037497271,0.5048870370692137,0.4969899394521038,0.4925415015317556,0.4792468665412248,0.4762370237909062,0.4729101613824004,0.4681534859077877,0.4599024629588659,0.454223948991783,0.4516696799171465,0.4438818078724647,0.4320655122098645,0.42788238589612,0.4225923298424408,0.4185824344822633,0.4150575452673498,0.4086469558356249,0.4075560538602667,0.4075560538602667,0.4055989482982277,0.4025050981642922,0.4025050981642922,0.3946431883189861,0.3867135096639908,0.3687108152171578,0.3654692102807437,0.3554437403246709,0.3490868602616548,0.3488489539059883,0.335198076357227,0.3339666810660941,0.3338318901210892,0.3313938844611853,0.3262929198740779,0.3213260364578834,0.314667257258711,0.3127105638029352,0.3124290463350258,0.3082851070270231,0.3046202400882286,0.3021118252516789,0.2952835467517321,0.2934181327933926,0.2927127934064512,0.2872869124051214,0.2796199250189661,0.2747468370279726,0.2732559981400589,0.2732559981400589,0.2732559981400589,0.2732559981400589,0.2649958389603494,0.2633565416112933,0.237905403912332,0.2247156848170328 InChI=1S/C12H16O4/c1-7(2)4-5-12-9(13)6-8(15-3)10(14)11(12)16-12/h4,6,10-11,14H,5H2,1-3H3,InChI=1S/C12H16O4/c1-8(2)3-4-10(12(14)15)5-9-6-11(13)16-7-9/h3,6,10H,4-5,7H2,1-2H3,(H,14,15),InChI=1S/C12H16O4/c1-2-3-4-9-7-5-6-8(13)11(14)10(7)12(15)16-9/h4,8,11,13-14H,2-3,5-6H2,1H3,InChI=1S/C12H16O4/c1-2-7-3-4-9-10(11(7)14)12(15)8(5-13)6-16-9/h6-7,11,13-14H,2-5H2,1H3,InChI=1S/C12H16O4/c1-2-3-4-5-8-6-9(13)7-10(14)11(8)12(15)16/h6-7,13-14H,2-5H2,1H3,(H,15,16),InChI=1S/C12H16O4/c1-3-4-5-10(14)9-6-8(13)7-11(16-2)12(9)15/h6-7,10,14H,3-5H2,1-2H3,InChI=1S/C12H16O4/c1-5-6(2)10(13)9-11(14)7(3)8(4)16-12(9)15/h6,8,14H,3,5H2,1-2,4H3,InChI=1S/C12H16O4/c1-4-7(2)10(13)5-9-6-11(14)8(3)12(15)16-9/h6-7,14H,4-5H2,1-3H3,InChI=1S/C12H16O4/c1-2-7-3-4-10(14)9-5-8(6-13)12(15)16-11(7)9/h5,7,11,13-14H,2-4,6H2,1H3,InChI=1S/C12H16O4/c1-12(7-6-10(13)16-12)9-4-2-8(3-5-9)11(14)15/h2,9H,3-7H2,1H3,(H,14,15),InChI=1S/C12H16O4/c1-7(2)3-4-12-8(15-10(12)14)5-11(6-13)9(12)16-11/h3,8-9,13H,4-6H2,1-2H3,InChI=1S/C12H16O4/c1-4-5-8-6-9(15-2)7-10(16-3)11(8)12(13)14/h6-7H,4-5H2,1-3H3,(H,13,14),InChI=1S/C12H16O4/c1-7(2)4-5-9(13)11-10(14)6-8(3)16-12(11)15/h6-7,15H,4-5H2,1-3H3,InChI=1S/C12H16O4/c1-3-5-8-6-9(13)7-10(14)11(8)12(15)16-4-2/h6-7,13-14H,3-5H2,1-2H3,InChI=1S/C12H16O4/c1-7(2)4-5-9(13)11-10(14)6-8(3)16-12(11)15/h6-7,14H,4-5H2,1-3H3,InChI=1S/C12H16O4/c1-6-7(2)16-5-9-8(6)4-10(13)12(3,15)11(9)14/h4,9,11,14-15H,5H2,1-3H3,InChI=1S/C12H16O4/c1-2-3-8-16-11(14)9-12(15)6-4-10(13)5-7-12/h4-7,15H,2-3,8-9H2,1H3,InChI=1S/C12H16O4/c1-7(2)4-5-9(13)11-10(14)6-8(3)16-12(11)15/h6-7,11H,4-5H2,1-3H3,InChI=1S/C10H15F3O2/c1-6-3-4-8(5-7(6)2)15-9(14)10(11,12)13/h6-8H,3-5H2,1-2H3,InChI=1S/C12H16O4/c1-7(2)8-5-6-9(12(14)16-4)11(15-3)10(8)13/h5-7,13H,1-4H3,InChI=1S/C12H16O4/c1-9-4-2-5-10(13)6-3-7-11(14)8-12(15)16-9/h2-3,5,7,9,11,14H,4,6,8H2,1H3,InChI=1S/C12H16O4/c1-3-4-8-5-11-9(7-15-8)10(14-2)6-12(13)16-11/h6,8H,3-5,7H2,1-2H3,InChI=1S/C12H16O4/c1-3-4-8-5-6-9(14)12(16)10(8)11(15)7(2)13/h3-6,8,10-12,15-16H,1-2H3,InChI=1S/C12H16O4/c1-3-4-8-5-6-9(14)12(16)10(8)11(15)7(2)13/h3-8,10,12-13,16H,1-2H3,InChI=1S/C12H16O4/c1-4-8-6-9(13)7(3)11(14)10(8)12(15)16-5-2/h6,13-14H,4-5H2,1-3H3,InChI=1S/C12H16O4/c1-5-16-12(15)9-6(2)7(3)10(13)8(4)11(9)14/h13-14H,5H2,1-4H3,InChI=1S/C12H16O4/c1-3-4-5-16-12(15)11-8(2)6-9(13)7-10(11)14/h6-7,13-14H,3-5H2,1-2H3,InChI=1S/C12H16O4/c1-7(2)8-5-6-9(12(14)16-4)10(13)11(8)15-3/h5-7,13H,1-4H3,InChI=1S/C12H16O4/c1-2-3-6-16-12(15)8-9-7-10(13)4-5-11(9)14/h4-5,7,13-14H,2-3,6,8H2,1H3,InChI=1S/C12H16O4/c1-6-5-10-9(7(2)12(15)16-10)4-3-8(6)11(13)14/h3,6-7,9-10H,4-5H2,1-2H3,(H,13,14),InChI=1S/C12H16O4/c1-11(2,15)5-4-8-6-10(14)12(3,16)7-9(8)13/h4-6,15-16H,7H2,1-3H3,InChI=1S/C12H16O4/c1-2-3-4-10-12(15)6-5-8(13)7-9(12)11(14)16-10/h7,10,15H,2-6H2,1H3,InChI=1S/C12H16O4/c1-7(9(3)16-6-13)11-4-10(14)5-12(15)8(11)2/h4-7,9,14-15H,1-3H3,InChI=1S/C12H16O4/c1-6(2)10-9(16-8(4)13)5-7(3)11(14)12(10)15/h5-6,14-15H,1-4H3,InChI=1S/C12H16O4/c1-6(2)10-9(14)5-7(3)12(11(10)15)16-8(4)13/h5-6,14-15H,1-4H3,InChI=1S/C12H16O4/c1-4-5-7(13)10-8(14)6-9(15)12(2,3)11(10)16/h6,15-16H,4-5H2,1-3H3,InChI=1S/C12H16O4/c1-8-4-5-10(15-2)6-9(13)7-11(8)12(14)16-3/h4-6,8,11H,7H2,1-3H3,InChI=1S/C12H16O4/c1-7(5-8(2)13)10-6-11(15-4)9(3)12(14)16-10/h5-6,8,13H,1-4H3,InChI=1S/C12H16O4/c1-8(13)5-4-6-10-7-11(15-3)9(2)12(14)16-10/h4,6-8,13H,5H2,1-3H3,InChI=1S/C12H16O4/c1-4-5-7(13)10-8(14)6-9(15)12(2,3)11(10)16/h10H,4-6H2,1-3H3,InChI=1S/C12H16O4/c1-9(7-13)2-3-11-6-10(8-14)4-5-16-12(11)15/h2,4-6,11,13-14H,3,7-8H2,1H3,InChI=1S/C12H16O4/c1-12-5-4-9(14)11(16-7-6-13)8(12)2-3-10(12)15/h6,8,11H,2-5,7H2,1H3,InChI=1S/C12H16O4/c1-2-3-6-16-10-4-5-11(13)9(7-10)8-12(14)15/h4-5,7,13H,2-3,6,8H2,1H3,(H,14,15),InChI=1S/C12H16O4/c1-4-5-8-9(6-12(14)16-3)10(13)7-11(8)15-2/h4-5,7-9H,6H2,1-3H3,InChI=1S/C12H16O4/c1-9(13)16-7-3-4-10-5-6-11(14)12(8-10)15-2/h5-6,8,14H,3-4,7H2,1-2H3,InChI=1S/C12H16O4/c1-7-8(2)16-12(15-7)9-4-5-10(13)11(6-9)14-3/h4-8,12-13H,1-3H3,InChI=1S/C12H16O4/c1-8(13)4-5-9-6-10(14)12(16-3)11(7-9)15-2/h6-7,14H,4-5H2,1-3H3,InChI=1S/C12H16O4/c1-3-9(14)4-5-10-6-7-11(16-10)12(15)8(2)13/h6-8,13H,3-5H2,1-2H3,InChI=1S/C12H16O4/c1-7(13)11(15)5-12-8-3-2-4-10(14)9(8)6-16-12/h2-4,7,11-15H,5-6H2,1H3,InChI=1S/C12H16O4/c1-7-4-8-5-10(14-2)12(15-3)11(13)9(8)6-16-7/h5,7,13H,4,6H2,1-3H3,InChI=1S/C12H16O4/c1-2-3-11(14)16-12-5-4-9(13)8-10(12)15-7-6-12/h4-5,10H,2-3,6-8H2,1H3,InChI=1S/C12H16O4/c1-6-4-8-7(2)9(13)5-10(15-3)11(8)12(14)16-6/h5-6,12-14H,4H2,1-3H3,InChI=1S/C12H16O4/c1-5-16-12(14)9-7(2)6-8(3)11(15-4)10(9)13/h6,13H,5H2,1-4H3,InChI=1S/C12H16O4/c1-12(2)11(15)10(14)8-5-7(6-13)3-4-9(8)16-12/h3-5,10-11,13-15H,6H2,1-2H3,InChI=1S/C12H16O4/c1-3-14-11-6-9(4-5-10(11)13)12-15-7-8(2)16-12/h4-6,8,12-13H,3,7H2,1-2H3,InChI=1S/C12H16O4/c1-7(2)4-9(14)12-10(15)5-8(13)6-11(12)16-3/h5-7,13,15H,4H2,1-3H3,InChI=1S/C12H16O4/c1-12(2)11(14)10(13)8-6-7(15-3)4-5-9(8)16-12/h4-6,10-11,13-14H,1-3H3,InChI=1S/C12H16O4/c1-6-4-8-7(2)10(13)12(3,15)11(14)9(8)5-16-6/h4,9,11,14-15H,5H2,1-3H3,InChI=1S/C12H16O4/c1-4-16-8(2)12(14)9-5-6-10(13)11(7-9)15-3/h5-8,13H,4H2,1-3H3,InChI=1S/C12H16O4/c1-3-16-7-6-10(13)9-4-5-11(14)12(8-9)15-2/h4-5,8,14H,3,6-7H2,1-2H3,InChI=1S/C12H16O4/c1-8(13)4-5-9-6-10(15-2)12(14)11(7-9)16-3/h6-7,14H,4-5H2,1-3H3,InChI=1S/C12H16O4/c1-4-5-8(13)11-9(14)6-10(16-3)7(2)12(11)15/h6,14-15H,4-5H2,1-3H3,InChI=1S/C12H16O4/c1-6(2)11(14)10-8(13)5-9(16-4)7(3)12(10)15/h5-6,13,15H,1-4H3,InChI=1S/C12H16O4/c1-7(13)12-5-11(15)8-3-2-4-10(14)9(8)6-16-12/h2-4,7,11-15H,5-6H2,1H3,InChI=1S/C12H16O4/c1-8(14)11(15)6-5-9-3-2-4-12(16)10(9)7-13/h2-6,8,11,13-16H,7H2,1H3,InChI=1S/C12H16O4/c1-7(8(2)13)12(15)9-4-5-10(14)11(6-9)16-3/h4-7,12,14-15H,1-3H3,InChI=1S/C12H16O4/c1-8(14-3)9-4-5-10(15-9)12(2)7-6-11(13)16-12/h4-5,8H,6-7H2,1-3H3,InChI=1S/C12H16O4/c1-13-10-6-4-5-9-11(10)16-8-7-12(9,14-2)15-3/h4-6H,7-8H2,1-3H3,InChI=1S/C12H16O4/c1-7(13)3-10(14)4-9-5-11(15)8(2)12(16)6-9/h5-7,13,15-16H,3-4H2,1-2H3,InChI=1S/C12H16O4/c1-4-16-12(8(2)13)9-5-6-10(14)11(7-9)15-3/h5-7,12,14H,4H2,1-3H3,InChI=1S/C12H16O4/c1-8(14)11(15)6-5-9-3-2-4-12(16)10(9)7-13/h2-4,7-8,11,14-16H,5-6H2,1H3,InChI=1S/C12H16O4/c1-14-10-6-4-9(8-11(10)15-2)5-7-12(13)16-3/h4,6,8H,5,7H2,1-3H3,InChI=1S/C12H16O4/c1-9(8-13)6-7-16-11-4-2-10(3-5-11)12(14)15/h2-5,9,13H,6-8H2,1H3,(H,14,15),InChI=1S/C12H16O4/c1-15-11-6-4-9(7-12(11)16-2)3-5-10(14)8-13/h3-7,10,13-14H,8H2,1-2H3,InChI=1S/C12H16O4/c1-6-4-8-5-9(15-3)7(2)11(13)10(8)12(14)16-6/h5-6,12-14H,4H2,1-3H3,InChI=1S/C12H16O4/c1-16-12-8-9(3-5-11(12)15)2-4-10(14)6-7-13/h3,5,7-8,10,14-15H,2,4,6H2,1H3,InChI=1S/C12H16O4/c1-5-6-8-7-9(14-2)12(16-4)10(13)11(8)15-3/h5-7,13H,1-4H3,InChI=1S/C12H16O4/c1-7-4-9-8(2)10(13)5-11(15-3)12(9,14)6-16-7/h5,7,14H,4,6H2,1-3H3,InChI=1S/C12H16O4/c1-14-10-7-9(5-4-6-13)8-11(15-2)12(10)16-3/h4-5,7-8,13H,6H2,1-3H3,InChI=1S/C12H16O4/c1-5-9(13)8-6-10(14-2)12(16-4)11(7-8)15-3/h6-7H,5H2,1-4H3,InChI=1S/C12H16O4/c1-16-12(15)9-4-5-10(14)11-7(6-13)2-3-8(9)11/h2,4,8,10-11,13-14H,3,5-6H2,1H3,InChI=1S/C12H16O4/c1-5-6-8-7-9(14-2)10(13)12(16-4)11(8)15-3/h5,7,13H,1,6H2,2-4H3,InChI=1S/C12H16O4/c1-4-16-12(13)8-9-5-6-10(14-2)11(7-9)15-3/h5-7H,4,8H2,1-3H3,InChI=1S/C12H16O4/c1-14-10-4-3-8(7-11(10)15-2)12-9(13)5-6-16-12/h3-4,7,9,12-13H,5-6H2,1-2H3,InChI=1S/C12H16O4/c1-8(6-13)2-3-12-5-9(7-14)4-10(12)16-11(12)15/h2,5,10,13-14H,3-4,6-7H2,1H3,InChI=1S/C12H16O4/c1-4-5-9(13)12-10(14)6-8(15-2)7-11(12)16-3/h6-7,14H,4-5H2,1-3H3,InChI=1S/C12H16O4/c1-6-5-9(7(2)13)10-11(14-4)8(3)16-12(10)15-6/h5,7,12-13H,1-4H3,InChI=1S/C12H16O4/c1-14-10-8-12(16-3)11(15-2)7-9(10)5-4-6-13/h4-5,7-8,13H,6H2,1-3H3,InChI=1S/C12H16O4/c1-6-8-9(13-2)7-10(14-3)12(16-5)11(8)15-4/h6-7H,1H2,2-5H3,InChI=1S/C12H16O4/c1-5-9(13)8-6-11(15-3)12(16-4)7-10(8)14-2/h6-7H,5H2,1-4H3,InChI=1S/C12H16O4/c1-7-12(16-7)8-5-10(14-3)11(15-4)6-9(8)13-2/h5-7,12H,1-4H3,InChI=1S/C12H16O4/c1-8(13)5-9-6-11(15-3)12(16-4)7-10(9)14-2/h6-7H,5H2,1-4H3,InChI=1S/C12H16O4/c1-6-9(13)4-10(15-3)8-5-16-7(2)12(14)11(6)8/h4,7,12-14H,5H2,1-3H3,InChI=1S/C12H16O4/c1-7-6-12(4,16-11(7)15)10(9(3)14)5-8(2)13/h6,10H,5H2,1-4H3,InChI=1S/C12H16O4/c1-4-5-8(13)9-11(15)6(2)10(14)7(3)12(9)16/h14-16H,4-5H2,1-3H3,InChI=1S/C12H16O4/c1-7-9(14-3)6-10(15-4)11(8(2)13)12(7)16-5/h6H,1-5H3 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CNP0381056,CNP0336014,CNP0241005,CNP0115197,CNP0284407,CNP0211400,CNP0168123,CNP0002804,CNP0418625,CNP0327747,CNP0341296,CNP0340287,CNP0150308,CNP0202333,CNP0189649,CNP0356913,CNP0142828,CNP0416104,CNP0410304,CNP0266555,CNP0239046,CNP0386769,CNP0274976,CNP0436306,CNP0085803,CNP0160478,CNP0195515,CNP0142459,CNP0111082,CNP0150207,CNP0023073,CNP0303514,CNP0355465,CNP0435394,CNP0124466,CNP0001238,CNP0310536,CNP0161887,CNP0435660,CNP0435928,CNP0377698,CNP0124848,CNP0187626,CNP0410142,CNP0120171,CNP0118141,CNP0246309,CNP0193250,CNP0268476,CNP0274210,CNP0072363,CNP0258054,CNP0203615,CNP0182859,CNP0398541,CNP0235511,CNP0152126,CNP0272165,CNP0029643,CNP0172374,CNP0137861,CNP0115439,CNP0221428,CNP0320399,CNP0284710,CNP0172977,CNP0355455 C13H22O3,C13H22O3,C13H22O3,C13H22O3,C13H22O3,C13H22O3,C13H22O3,C13H22O3,C13H22O3,C13H22O3,C13H22O3,C13H22O3,C13H22O3,C13H22O3,C13H22O3,C13H22O3,C13H22O3,C13H22O3,C13H22O3,C13H22O3,C13H22O3,C13H22O3,C13H22O3,C13H22O3,C13H22O3,C13H22O3,C13H22O3,C13H22O3,C13H22O3,C13H22O3,C16H20N+,C13H22O3,C13H22O3,C13H22O3,C13H22O3,C13H22O3,C13H22O3,C13H22O3,C13H22O3,C13H22O3,C13H22O3,C13H22O3,C13H22O3,C13H22O3,C13H22O3,C13H22O3,C13H22O3,C13H22O3,C13H22O3,C13H22O3,C13H22O3,C13H22O3,C13H22O3,C13H22O3,C13H22O3,C13H22O3,C13H22O3,C13H22O3,C13H22O3,C13H22O3,C13H22O3,C13H22O3,C13H22O3,C13H22O3,C13H22O3,C13H22O3,C13H22O3 nan,Prenol lipids,nan,Prenol lipids,nan,nan,nan,Tetrahydrofurans,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan OC1CC(C=CC=CCCC)CC(O)C1O,O=C(OC)CCC(=C)C1CCC(O)(C)C1C,O=C(OC)CC1CCC(O)C1CC=CCC,OC(C=CC1=C(C)C(O)C(O)CC1(C)C)C,OC1C=C(C)C(C=CC(O)(O)C)C(C)(C)C1,OC(C=CC1C(=CC(O)(O)CC1(C)C)C)C,O=C1C=C(C)C(CCC(O)CO)C(C)(C)C1,OC1C=C(C)C2(OC(O)(C)CC2)C(C)(C)C1,O=C1OC(CC=CCCCC(O)C)C(C)C1,O=CC=CCCCCCCCCC(=O)OC,O=C1OC(C=C1)CCCCCC(C)C(O)C,O=C(O)C(C)CC=CC(C)CC(C(=O)C)C,O=C(OC)CC=C(C)CCC1OC1(C)CC,O=C1C=C(C)C(CCC(O)C)C(C)(C)C1O,O=C1OC(CC=CC(O)CCCC)C(C)C1,O=C1OC(CC=CCC(O)CCC)C(C)C1,O=C(C=CC1C(C)CC(O)C(O)C1(C)C)C,O=C(CO)CCC1C(C)CC(=O)CC1(C)C,O=C1OC(C=CC(C)CC)C(C)C(O)C1C,O=C(OCC(=O)C1(C)CCC(C)C1(C)C)C,O=C(OC)CC1CCC(=O)C1CCCCC,O=C(OCC1C(=O)C(CCC1C)C(C)C)C,O=C1OC(C=C1)CCCCCC(O)(C)CC,O=C1OC(C=C1)CCCCCC(O)C(C)C,OC1CCC2(C)CC3OOC2(CC3)C1(C)C,OC(C)C1OC2(C(=C1)C(C)(C)CC(O)C2)C,O=C1OC(C=CC(CC)C(C)C)(C)CC1O,OC(C=C=C1C(O)(C)CC(O)CC1(C)C)C,O=C(OCC12COC(C)(CC1C)CC2C)C,O=C(OC)C1CCC(CCC(=O)CC)CC1,C=1C=CC(=CC1)CC[NH2+]CCC=2C=CC=CC2,OCC1=C(C=CC(O)C)C(C)(C)CC(O)C1,OCC=CCCC(O)C(O)CCC=CC=C,O=C1C(=C(C)C(O)(CCCCC)C1CO)C,O=C(C)CCC1=C(C)CC(O)CC1(C)CO,O=C(C=CC1C(O)(C)CC(O)CC1(C)C)C,O=C1CCC2OC(CCC2(C)C1)C(O)(C)C,O=C1OC(C=C1C(O)CCCCCCC)C,O=C1OC(CCCCCCC)C(O)C(=C1)C,O=C1OC(C(=C1)C)C(O)CCCCCCC,O=C1OC2(OC1C)CC(C)CCC2C(C)C,O=C(C(=CC(O)CC)CC)CCC(=O)CC,O=C(C(=CCC(O)C)CC)CCC(=O)CC,O=C1CC2C(COC2(OCC)C)C(C)(C)C1,O=C1C(=C(OC)C(O)C1(C)CC)C(C)CC,O=C(O)C(=CCCCCC)C(C(=O)CC)C,O=C1OC(CC(O)C1(C)CC=C)C(C)(C)C,O=C1C=C(C)C(O)(CCC(O)C)C(C)(C)C1,O=C1CC2(OC2)C(CCC(O)C)C(C)(C)C1,O=C1OC(CCC)C(C)C2OC(CC2)C1C,O=C(C1=COC(C)C(C)C1CO)C(C)CC,O=C(C(=CCCC)CC)CC(O)C(=O)CC,O=C1OC(=O)C(C1)CCCCCCCCC,OC1CC2C(C)CCC3COC1(C)C(O)C32,O=C(C=CC1(O)C(C)CC(O)CC1(C)C)C,O=C1CC(C)C(O)(C=CC(O)C)C(C)(C)C1,O=C(C)CCC(=O)C(C)(C)CCCC(=O)C,OC(C#CC1(O)C(C)CC(O)CC1(C)C)C,O=C1OC(C(C)C)C2(OC(C)(C)C1CC2)C,O=C(C(C)CC)C1COC2(OCC1C2C)C,O=C1C=C(C)C(O)(C1)C(C)(C)CCC(O)C,O=C(C=CC1(O)C(O)(C)CCCC1(C)C)C,OC(C=CC12OC2(C)CC(O)CC1(C)C)C,O=C(C)CCC1C2(OCC1(C)CC(O)C2)C,O=C1CC2(OCC(C)(C1)C2CCC(O)C)C,OC(C=CC12OC(CC1(O)C)CC2(C)C)C,O=C(CCC=CC)C(O)C(O)CCC=CC 802,802,802,802,802,802,802,802,802,802,802,802,802,802,802,802,802,802,802,802,802,802,802,802,802,802,802,802,802,802,802,802,802,802,802,802,802,802,802,802,802,802,802,802,802,802,802,802,802,802,802,802,802,802,802,802,802,802,802,802,802,802,802,802,802,802,802 1.0,0.9891541107858135,0.9642543010603737,0.9330457004059299,0.9166379534940114,0.9056295162829333,0.9110430501545945,0.889129861604444,0.8930233805046456,0.8808539289438526,0.8810429667783994,0.8257386065136175,0.8549861058061686,0.8466627060049368,0.8371023673740731,0.8353159940312608,0.8018240360239666,0.7729578821413278,0.8375967377226173,0.7932256332137666,0.7766786793216235,0.7798601108556144,0.8262455074559483,0.8219128599905928,0.7178293132464993,0.7687252550244354,0.7584292115044049,0.7079040710655701,0.7226161992356306,0.7040098361361293,0.6782865840972001,0.6913131114923894,0.6813967165825672,0.712383367463469,0.6947310453041229,0.6838276646874987,0.6617451753102225,0.7057281272589006,0.697537764778393,0.6968047559150778,0.6222100263500994,0.6488335844841578,0.6494835450226998,0.616762781318425,0.6649170465646014,0.6469439010144524,0.6397067852092714,0.6543265871198171,0.605834740961363,0.616397058984403,0.6190035993574887,0.6338403749999111,0.6091398777813065,0.5794408704022022,0.5961575980262518,0.5918704994298291,0.5571366160959895,0.5464498505506548,0.5775716813640881,0.5653606384249575,0.6037325805910098,0.5824479866915038,0.5675657366081258,0.5499749860620992,0.5491929236179323,0.5525779015281512,0.5480760420803721 1.0 InChI=1S/C15H12O3/c16-12-7-3-1-5-10(12)15-9-13(17)11-6-2-4-8-14(11)18-15/h1-8,15-16H,9H2 CCMSLIB00010115574 Flavonoids O=C1CC(c2ccccc2O)Oc2ccccc21 813 1.0 1.0,0.9194599198196356,0.9188259888070912,0.8486273100419791,0.8012901237757787,0.7720390775746793,0.7221445320955197,0.6967210737301639,0.6910541923736376,0.6898924827637835,0.6532827877716739,0.6439732845559828,0.5473211005125471,0.5443839421286149,0.5429600579496174,0.5211512069984907,0.5027031564709256,0.5007860231112866,0.5007860231112866,0.5007860231112866,0.4928745211521777,0.482916559962102,0.4711115540574565,0.4296052306123899,0.413372502751172,0.3929488675980559,0.3922985149943117,0.3635819181733225,0.3546194339666344,0.347496718314312,0.3231327461335693,0.3208768186330173,0.3199963149965666,0.3149956290505563,0.3005049358654542,0.2964380536351491,0.2883328954460848,0.2880809508221559,0.2738780809470292,0.2621050085445613,0.2474153965630285,0.2415616495508895,0.2260768403400499,0.2046295800171683,0.1924893651581623,0.1919419312980141,0.1908359073739639,0.1908233069851965,0.1900639355369756,0.1872590114901963,0.1867976568142698,0.1779498039018653,0.1700735122500776,0.1700735122500776,0.1668609275432209,0.1444309017376867,0.1441353941873533,0.1441353941873533,0.1391567829393575,0.1391567829393575,0.1391567829393575,0.1368159711251811,0.1368159711251811,0.1368159711251811,0.0 InChI=1S/C13H18O4/c1-3-4-5-6-9-7-10(17-2)8-11(14)12(9)13(15)16/h7-8,14H,3-6H2,1-2H3,(H,15,16),InChI=1S/C13H18O4/c1-2-3-4-5-10-8-6-7-9(14)12(15)11(8)13(16)17-10/h5,9,12,14-15H,2-4,6-7H2,1H3,InChI=1S/C13H18O4/c1-13(2,3)7-9-5-8(12(15)16)6-10(17-4)11(9)14/h5-6,14H,7H2,1-4H3,(H,15,16),InChI=1S/C13H18O4/c1-3-8-4-5-10-11(12(8)14)13(15)9(6-16-2)7-17-10/h7-8,12,14H,3-6H2,1-2H3,InChI=1S/C13H18O4/c1-4-6-9-7-10(16-3)8-11(14)12(9)13(15)17-5-2/h7-8,14H,4-6H2,1-3H3,InChI=1S/C13H18O4/c1-4-5-6-8(14)11-9(15)7-10(16)13(2,3)12(11)17/h7,16-17H,4-6H2,1-3H3,InChI=1S/C13H18O4/c1-3-4-5-10-8-6-7-9(14)12(16-2)11(8)13(15)17-10/h5,9,12,14H,3-4,6-7H2,1-2H3,InChI=1S/C13H18O4/c1-7-5-4-6-9-12(7,3)10-13(17-9,8(2)14)11(15)16-10/h7,9-10H,4-6H2,1-3H3,InChI=1S/C13H18O4/c1-5-7(2)10(14)6-11-8(3)12(15)9(4)13(16)17-11/h7,15H,5-6H2,1-4H3,InChI=1S/C13H18O4/c1-3-4-5-6-7-9-11-10(13(15)16-9)8(2)12(14)17-11/h9-11H,2-7H2,1H3,InChI=1S/C13H18O4/c1-5-7(2)12(15)9(4)11-6-10(14)8(3)13(16)17-11/h6-7,9,14H,5H2,1-4H3,InChI=1S/C13H18O4/c1-9(14)7-5-3-4-6-8-11-10(2)12(15)17-13(11)16/h6,8-9,14H,3-5,7H2,1-2H3,InChI=1S/C13H18O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h9,11H,1-4,6,8,10H2,(H,14,15)(H,16,17),InChI=1S/C13H18O4/c1-8(14)4-5-11-10(12(16)17)6-9(15)7-13(11,2)3/h6,11H,4-5,7H2,1-3H3,(H,16,17),InChI=1S/C13H18O4/c1-3-4-5-6-10(14)13-11(15)7-9(17-2)8-12(13)16/h7-8,15-16H,3-6H2,1-2H3,InChI=1S/C13H18O4/c1-5-6-8(14)9-10(15)7(2)11(16)13(3,4)12(9)17/h16-17H,5-6H2,1-4H3,InChI=1S/C13H18O4/c1-9(14)10(2)17-13(16)12(15)8-11-6-4-3-5-7-11/h3-7,9-10,12,14-15H,8H2,1-2H3,InChI=1S/C13H18O4/c1-4-5-6-9(14)12-10(15)7-11(17-3)8(2)13(12)16/h7,15-16H,4-6H2,1-3H3,InChI=1S/C13H18O4/c1-5-7(2)12(15)11-9(14)6-10(17-4)8(3)13(11)16/h6-7,14,16H,5H2,1-4H3,InChI=1S/C13H18O4/c1-7(2)5-9(14)12-10(15)6-11(17-4)8(3)13(12)16/h6-7,15-16H,5H2,1-4H3,InChI=1S/C13H18O4/c1-2-3-8-17-13(16)12(15)9-10-4-6-11(14)7-5-10/h4-7,12,14-15H,2-3,8-9H2,1H3,InChI=1S/C13H18O4/c1-3-4-9-5-8-6-11(14)13(2,16)12(15)10(8)7-17-9/h3-4,9,11,14,16H,5-7H2,1-2H3,InChI=1S/C13H18O4/c1-4-6-9(14)12-11(17-3)7-10(15)8(5-2)13(12)16/h7,15-16H,4-6H2,1-3H3,InChI=1S/C13H18O4/c1-17-12-9-10(7-8-11(12)14)5-3-2-4-6-13(15)16/h7-9,14H,2-6H2,1H3,(H,15,16),InChI=1S/C14H14N4/c1-2-5-13-12(4-1)11(10-18-13)6-9-17-14-15-7-3-8-16-14/h1-5,7-8,10,18H,6,9H2,(H,15,16,17),InChI=1S/C13H18O4/c1-3-4-10-5-6-12(13(7-10)16-2)17-9-11(15)8-14/h3,5-7,11,14-15H,1,4,8-9H2,2H3,InChI=1S/C13H18O4/c1-3-5-6-7-9-8-17-13(16)11(9)12(15)10(14)4-2/h4,6-7,10,12,14-15H,2-3,5,8H2,1H3,InChI=1S/C13H18O4/c1-9-4-5-10(11(15)6-9)13(7-14)8-16-12(2,3)17-13/h4-6,14-15H,7-8H2,1-3H3,InChI=1S/C13H18O4/c1-5-10(14)6-8(2)11-7-12(16-4)9(3)13(15)17-11/h6-7,10,14H,5H2,1-4H3,InChI=1S/C13H18O4/c1-8(7-14)5-6-11-9(2)12(16-4)10(3)13(15)17-11/h5-6,8,14H,7H2,1-4H3,InChI=1S/C13H18O4/c1-6-7(14)8-9(15)12(2,3)11(17)13(4,5)10(8)16/h8H,6H2,1-5H3,InChI=1S/C13H18O4/c1-4-5-6-13(3)8-10(12(16)17-13)11(15)7-9(2)14/h4-6,9-10,14H,1,7-8H2,2-3H3,InChI=1S/C13H18O4/c1-3-7-10(13(16)17)8-5-6-9-12(15)11(14)4-2/h3-8,11-12,14-15H,2,9H2,1H3,(H,16,17),InChI=1S/C13H18O4/c1-13(2)7-9(14)8-5-11(15-3)12(16-4)6-10(8)17-13/h5-6,9,14H,7H2,1-4H3,InChI=1S/C13H18O4/c1-7-5-9-8(2)10(14)6-11(15-3)12(9)13(16-4)17-7/h6-7,13-14H,5H2,1-4H3,InChI=1S/C13H18O4/c1-9(14)5-6-10-7-11(15-2)13(17-4)12(8-10)16-3/h7-8H,5-6H2,1-4H3,InChI=1S/C13H18O4/c1-9(2)12(14)8-17-11-5-3-10(4-6-11)7-13(15)16/h3-6,9,12,14H,7-8H2,1-2H3,(H,15,16),InChI=1S/C13H18O4/c1-7(2)11(15)10-8(14)6-9(17-5)13(3,4)12(10)16/h6-7,14H,1-5H3,InChI=1S/C13H18O4/c1-7(2)11(15)10-8(14)6-9(17-5)13(3,4)12(10)16/h6-7,10H,1-5H3,InChI=1S/C14H14N4/c1-2-12(14-10-16-6-8-18-14)4-3-11(1)13-9-15-5-7-17-13/h1-8,13-14H,9-10H2,InChI=1S/C13H18O4/c1-6(8(3)14)10-5-11(9(4)15)13(17)12(16)7(10)2/h5-6,8,14,16-17H,1-4H3,InChI=1S/C13H18O4/c1-8(2)6-9-10(14)7-11(15-3)13(17-5)12(9)16-4/h6-7,14H,1-5H3,InChI=1S/C13H18O4/c1-8(14)9-4-5-11(15)10(6-9)7-12(16)13(2,3)17/h4-6,12,15-17H,7H2,1-3H3,InChI=1S/C13H18O4/c1-4-17-13(14)8-6-10-5-7-11(15-2)12(9-10)16-3/h5,7,9H,4,6,8H2,1-3H3,InChI=1S/C13H18O4/c1-12(2)8-4-5-13(3)6-7(8)9(10(14)16-12)11(15)17-13/h7-9H,4-6H2,1-3H3,InChI=1S/C13H18O4/c1-3-5-10-9(14)7-8-12(16-10)11(6-4-2)17-13(8)15/h3-6,8-12,14H,7H2,1-2H3,InChI=1S/C13H18O4/c1-13(2,16)11(14)5-8-3-4-9-6-17-7-10(9)12(8)15/h3-4,11,14-16H,5-7H2,1-2H3,InChI=1S/C13H18O4/c1-7(14)8-4-5-10-9(6-8)11(15)12(16)13(2,3)17-10/h4-7,11-12,14-16H,1-3H3,InChI=1S/C13H18O4/c1-8(14)9-4-5-11(15)10(6-9)12(16)7-13(2,3)17/h4-6,8,14-15,17H,7H2,1-3H3,InChI=1S/C13H18O4/c1-9(14)12(15)7-6-10-4-3-5-13(16)11(10)8-17-2/h3-7,9,12,14-16H,8H2,1-2H3,InChI=1S/C13H18O4/c1-9-7-10(13(17)8-12(9)16)11(15)5-3-2-4-6-14/h7-8,14,16-17H,2-6H2,1H3,InChI=1S/C13H18O4/c1-15-11-9-13(17-3)12(16-2)8-10(11)6-4-5-7-14/h4,6,8-9,14H,5,7H2,1-3H3,InChI=1S/C13H18O4/c1-8(9(2)14)13(17-4)10-5-6-11(15)12(7-10)16-3/h5-8,13,15H,1-4H3,InChI=1S/C13H18O4/c1-15-11(9-14)6-4-10-5-7-12(16-2)13(8-10)17-3/h4-8,11,14H,9H2,1-3H3,InChI=1S/C9H14N6O2/c1-4-10-7(16)9-6(13-12-5-11-9)14(2)8(17)15(9)3/h5H,4H2,1-3H3,(H,10,16)(H,11,12),InChI=1S/C13H18O4/c1-14-7-5-6-10-8-11(15-2)13(17-4)12(9-10)16-3/h5-6,8-9H,7H2,1-4H3,InChI=1S/C13H18O4/c1-6-7-9-8-10(14-2)12(16-4)13(17-5)11(9)15-3/h6,8H,1,7H2,2-5H3,InChI=1S/C13H18O4/c1-6-7-9-8-10(14-2)12(16-4)13(17-5)11(9)15-3/h6-8H,1-5H3,InChI=1S/C13H18O4/c1-7(2)12(15)11-9(14)6-10(16-4)8(3)13(11)17-5/h6-7,14H,1-5H3,InChI=1S/C13H18O4/c1-7(2)12(14)11-10(17-5)6-9(16-4)8(3)13(11)15/h6-7,15H,1-5H3,InChI=1S/C13H18O4/c1-8(2)13(14)12-10(16-4)6-9(15-3)7-11(12)17-5/h6-8H,1-5H3,InChI=1S/C13H18O4/c1-6(2)10(14)9-11(15)7(3)13(17-5)8(4)12(9)16/h6,15-16H,1-5H3,InChI=1S/C13H18O4/c1-5-6-9(14)10-12(16)7(2)11(15)8(3)13(10)17-4/h15-16H,5-6H2,1-4H3,InChI=1S/C13H18O4/c1-6(2)10(14)9-12(16)7(3)11(15)8(4)13(9)17-5/h6,15-16H,1-5H3,InChI=1S/C13H18O4/c1-8(14)9-4-13(16)10(2)5-12(9,15)6-11(13,3)17-7-10/h4,15-16H,5-7H2,1-3H3 238.120509056,238.120509056,238.120509056,238.120509056,238.120509056,238.120509056,238.120509056,238.120509056,238.120509056,238.120509056,238.120509056,238.120509056,238.120509056,238.120509056,238.120509056,238.120509056,238.120509056,238.120509056,238.120509056,238.120509056,238.120509056,238.120509056,238.120509056,238.120509056,238.121846448,238.120509056,238.120509056,238.120509056,238.120509056,238.120509056,238.120509056,238.120509056,238.120509056,238.120509056,238.120509056,238.120509056,238.120509056,238.120509056,238.120509056,238.121846448,238.120509056,238.120509056,238.120509056,238.120509056,238.120509056,238.120509056,238.120509056,238.120509056,238.120509056,238.120509056,238.120509056,238.120509056,238.120509056,238.120509056,238.117823688,238.120509056,238.120509056,238.120509056,238.120509056,238.120509056,238.120509056,238.120509056,238.120509056,238.120509056,238.120509056 CNP0327145,CNP0231832,CNP0335184,CNP0359165,CNP0113002,CNP0237312,CNP0302688,CNP0193612,CNP0436035,CNP0130132,CNP0324915,CNP0357516,CNP0370185,CNP0265262,CNP0135467,CNP0110165,CNP0307389,CNP0112398,CNP0252070,CNP0292846,CNP0113097,CNP0000124,CNP0190190,CNP0170230,CNP0396105,CNP0254955,CNP0295417,CNP0141526,CNP0220115,CNP0352889,CNP0345075,CNP0339760,CNP0009573,CNP0308983,CNP0151208,CNP0419300,CNP0213468,CNP0146398,CNP0260150,CNP0070284,CNP0429850,CNP0400570,CNP0170608,CNP0299021,CNP0221301,CNP0210915,CNP0175586,CNP0414716,CNP0281586,CNP0356612,CNP0248505,CNP0276437,CNP0345373,CNP0414576,CNP0289805,CNP0311221,CNP0122314,CNP0252563,CNP0175875,CNP0232411,CNP0352818,CNP0189872,CNP0276554,CNP0372039,CNP0423204 C13H18O4,C13H18O4,C13H18O4,C13H18O4,C13H18O4,C13H18O4,C13H18O4,C13H18O4,C13H18O4,C13H18O4,C13H18O4,C13H18O4,C13H18O4,C13H18O4,C13H18O4,C13H18O4,C13H18O4,C13H18O4,C13H18O4,C13H18O4,C13H18O4,C13H18O4,C13H18O4,C13H18O4,C14H14N4,C13H18O4,C13H18O4,C13H18O4,C13H18O4,C13H18O4,C13H18O4,C13H18O4,C13H18O4,C13H18O4,C13H18O4,C13H18O4,C13H18O4,C13H18O4,C13H18O4,C14H14N4,C13H18O4,C13H18O4,C13H18O4,C13H18O4,C13H18O4,C13H18O4,C13H18O4,C13H18O4,C13H18O4,C13H18O4,C13H18O4,C13H18O4,C13H18O4,C13H18O4,C9H14N6O2,C13H18O4,C13H18O4,C13H18O4,C13H18O4,C13H18O4,C13H18O4,C13H18O4,C13H18O4,C13H18O4,C13H18O4 nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Organooxygen compounds,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Benzopyrans,nan,nan,Organooxygen compounds,nan,nan,Benzene and substituted derivatives,nan,Phenol ethers,nan,nan,nan,nan,nan,nan,nan,nan,nan O=C(O)C1=C(O)C=C(OC)C=C1CCCCC,O=C1OC(=CCCCC)C2=C1C(O)C(O)CC2,O=C(O)C1=CC(OC)=C(O)C(=C1)CC(C)(C)C,O=C1C(=COC2=C1C(O)C(CC)CC2)COC,O=C(OCC)C=1C(O)=CC(OC)=CC1CCC,O=C1C=C(O)C(C(O)=C1C(=O)CCCC)(C)C,O=C1OC(=CCCC)C2=C1C(OC)C(O)CC2,O=C1OC2C1(OC3CCCC(C)C32C)C(=O)C,O=C1OC(=C(C(O)=C1C)C)CC(=O)C(C)CC,O=C1OC2C(OC(=O)C2C1=C)CCCCCC,O=C1OC(=CC(O)=C1C)C(C(=O)C(C)CC)C,O=C1OC(=O)C(=C1C=CCCCCC(O)C)C,O=C(O)C=CC#CCCCCCCCC(=O)O,O=C(O)C1=CC(=O)CC(C)(C)C1CCC(=O)C,O=C(C1=C(O)C=C(OC)C=C1O)CCCCC,O=C1C(C(=O)CCC)=C(O)C(C(O)=C1C)(C)C,O=C(OC(C)C(O)C)C(O)CC=1C=CC=CC1,O=C(C1=C(O)C=C(OC)C(=C1O)C)CCCC,O=C(C1=C(O)C=C(OC)C(=C1O)C)C(C)CC,O=C(C1=C(O)C=C(OC)C(=C1O)C)CC(C)C,O=C(OCCCC)C(O)CC1=CC=C(O)C=C1,O=C1C2=C(CC(OC2)C=CC)CC(O)C1(O)C,O=C(C1=C(O)C(=C(O)C=C1OC)CC)CCC,O=C(O)CCCCCC1=CC=C(O)C(OC)=C1,N=1C=CC=NC1NCCC2=CNC=3C=CC=CC32,OCC(O)COC1=CC=C(C=C1OC)CC=C,O=C1OCC(C=CCCC)=C1C(O)C(O)C=C,OC1=CC(=CC=C1C2(OC(OC2)(C)C)CO)C,O=C1OC(=CC(OC)=C1C)C(=CC(O)CC)C,O=C1OC(C=CC(C)CO)=C(C(OC)=C1C)C,O=C(CC)C1C(=O)C(C(=O)C(C1=O)(C)C)(C)C,O=C1OC(C=CC=C)(C)CC1C(=O)CC(O)C,O=C(O)C(=CC=CCC(O)C(O)C=C)C=CC,OC1C2=CC(OC)=C(OC)C=C2OC(C)(C)C1,OC=1C=C(OC)C2=C(C1C)CC(OC2OC)C,O=C(C)CCC1=CC(OC)=C(OC)C(OC)=C1,O=C(O)CC1=CC=C(OCC(O)C(C)C)C=C1,O=C(C1=C(O)C=C(OC)C(C1=O)(C)C)C(C)C,O=C1C=C(OC)C(C(=O)C1C(=O)C(C)C)(C)C,N1=CC=NC(C2=CC=C(C=C2)C3N=CC=NC3)C1,O=C(C=1C=C(C(=C(O)C1O)C)C(C)C(O)C)C,OC=1C=C(OC)C(OC)=C(OC)C1C=C(C)C,O=C(C1=CC=C(O)C(=C1)CC(O)C(O)(C)C)C,O=C(OCC)CCC1=CC=C(OC)C(OC)=C1,O=C1OC(C)(C)C2CCC3(OC(=O)C1C2C3)C,O=C1OC(C=CC)C2OC(C=CC)C(O)CC12,OC=1C(=CC=C2C1COC2)CC(O)C(O)(C)C,OC(C1=CC=C2OC(C)(C)C(O)C(O)C2=C1)C,O=C(C1=CC(=CC=C1O)C(O)C)CC(O)(C)C,OC1=CC=CC(C=CC(O)C(O)C)=C1COC,O=C(C=1C=C(C(O)=CC1O)C)CCCCCO,OCCC=CC1=CC(OC)=C(OC)C=C1OC,O=C(C)C(C)C(OC)C1=CC=C(O)C(OC)=C1,OCC(OC)C=CC1=CC=C(OC)C(OC)=C1,O=C(NCC)C12NC=NN=C2N(C(=O)N1C)C,O(C=1C=C(C=CCOC)C=C(OC)C1OC)C,O(C=1C=C(C(OC)=C(OC)C1OC)CC=C)C,O(C=1C=C(C=CC)C(OC)=C(OC)C1OC)C,O=C(C1=C(O)C=C(OC)C(=C1OC)C)C(C)C,O=C(C=1C(O)=C(C(OC)=CC1OC)C)C(C)C,O=C(C=1C(OC)=CC(OC)=CC1OC)C(C)C,O=C(C=1C(O)=C(C(OC)=C(C1O)C)C)C(C)C,O=C(C=1C(O)=C(C(O)=C(C1OC)C)C)CCC,O=C(C=1C(O)=C(C(O)=C(C1OC)C)C)C(C)C,O=C(C1=CC2(O)C3(OCC2(C)CC1(O)C3)C)C 951,951,951,951,951,951,951,951,951,951,951,951,951,951,951,951,951,951,951,951,951,951,951,951,951,951,951,951,951,951,951,951,951,951,951,951,951,951,951,951,951,951,951,951,951,951,951,951,951,951,951,951,951,951,951,951,951,951,951,951,951,951,951,951,951 1.0,0.8900608608412129,0.9403196775242916,0.7961801592035902,0.905914536147004,0.776393292660823,0.7740223327895847,0.6965970811676638,0.7193899379496875,0.709251779678835,0.702232149085471,0.708842925063232,0.6006233931404384,0.6411218541612063,0.7482852943686253,0.6383399857686518,0.6106236547625709,0.7334303820949692,0.7544108811435422,0.7544108811435422,0.6311699382279656,0.6451658306000989,0.7212501286723417,0.6806243570058041,0.523581720741474,0.5803036317089717,0.5647065583584858,0.5441717186910163,0.5391469369497688,0.5242631869168434,0.48760789587823844,0.5257244533560778,0.49467613415089545,0.5899662030950524,0.5932708540571033,0.6615622673108036,0.5197894867781154,0.5035514791467318,0.5034566917643819,0.44181344755477636,0.5182902450659077,0.5484893968510102,0.49921443280716815,0.5733586954860532,0.42486516623570475,0.4493068872463103,0.46038215534216903,0.4819594104101891,0.49385620178612966,0.453526043128656,0.4986337710979068,0.4917667960861629,0.5558680771036305,0.4732411343799227,0.3819234778182833,0.48054746589185365,0.5007319283244389,0.49432969519148545,0.5527563920388061,0.5527563920388061,0.563609635984556,0.550096171369981,0.548132133351352,0.5490740656481702,0.37377513951193037 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CNP0204286,CNP0135366,CNP0204690,CNP0272289,CNP0017632,CNP0306603,CNP0427557,CNP0307038,CNP0435243,CNP0252758,CNP0173044,CNP0436088,CNP0397657,CNP0319740,CNP0133644,CNP0260995,CNP0313496,CNP0429710,CNP0122829,CNP0243591,CNP0402177,CNP0195419,CNP0272144,CNP0293138,CNP0367708,CNP0208913,CNP0143800,CNP0323196,CNP0105547,CNP0286863,CNP0165597,CNP0250860,CNP0302921,CNP0286306,CNP0152601,CNP0110132,CNP0359527,CNP0126482,CNP0177107,CNP0109738,CNP0362475,CNP0270112,CNP0138261,CNP0076839,CNP0156024,CNP0420203,CNP0002669,CNP0292558,CNP0181076,CNP0062713,CNP0288341,CNP0431768,CNP0332192,CNP0079997 C16H30O2,C16H30O2,C16H30O2,C16H30O2,C16H30O2,C16H30O2,C16H30O2,C16H30O2,C16H30O2,C16H30O2,C16H30O2,C16H30O2,C16H30O2,C16H30O2,C16H30O2,C16H30O2,C16H30O2,C16H30O2,C16H30O2,C16H30O2,C16H30O2,C16H30O2,C16H30O2,C16H30O2,C16H30O2,C16H30O2,C16H30O2,C16H30O2,C16H30O2,C16H30O2,C16H30O2,C16H30O2,C16H30O2,C16H30O2,C16H30O2,C16H30O2,C14H28N3O+,C16H30O2,C16H30O2,C16H30O2,C16H30O2,C16H30O2,C16H30O2,C16H30O2,C16H30O2,C16H30O2,C16H30O2,C16H30O2,C16H30O2,C16H30O2,C16H30O2,C14H28N3O+,C16H30O2,C16H30O2 nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Organooxygen compounds,nan,nan,nan,nan,Organooxygen compounds,Fatty Acyls,nan,nan,nan,Fatty Acyls,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan 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InChI=1S/C10H18O4/c11-8-4-2-1-3-5-9(12)6-7-10(13)14/h6-7,9,11-12H,1-5,8H2,(H,13,14),InChI=1S/C13H15NO/c15-13(8-10-14-11-9-13)7-6-12-4-2-1-3-5-12/h1-5,14-15H,8-11H2/p+1,InChI=1S/C10H18O4/c1-2-3-4-5-6-8(10(13)14)7-9(11)12/h8H,2-7H2,1H3,(H,11,12)(H,13,14),InChI=1S/C10H18O4/c1-8(7-10(13)14)5-3-2-4-6-9(11)12/h8H,2-7H2,1H3,(H,11,12)(H,13,14),InChI=1S/C10H18O4/c1-5(2)8-7(12)3-6(4-11)9(13)10(8)14/h3,5,7-14H,4H2,1-2H3,InChI=1S/C10H18O4/c1-7(2)8(10(12)14-4)5-6-9(11)13-3/h7-8H,5-6H2,1-4H3,InChI=1S/C10H18O4/c1-9(12)14-10(13)7-5-3-2-4-6-8-11/h11H,2-8H2,1H3,InChI=1S/C10H18O4/c1-2-3-4-5-7(11)10-8(12)6-9(13)14-10/h7-8,10-12H,2-6H2,1H3,InChI=1S/C10H18O4/c1-3-7(11)9-5-4-8(14-9)6(2)10(12)13/h6-9,11H,3-5H2,1-2H3,(H,12,13),InChI=1S/C10H18O4/c1-6(11)5-8-3-4-9(14-8)7(2)10(12)13/h6-9,11H,3-5H2,1-2H3,(H,12,13),InChI=1S/C10H18O4/c1-8(11)6-7-9(12)4-2-3-5-10(13)14/h2,4,8-9,11-12H,3,5-7H2,1H3,(H,13,14),InChI=1S/C10H18O4/c1-14-10(13)8-6-4-2-3-5-7-9(11)12/h2-8H2,1H3,(H,11,12),InChI=1S/C10H18O4/c1-3-8(7-12)9(4-5-11)6-10(13)14-2/h3,9,11-12H,4-7H2,1-2H3,InChI=1S/C10H18O4/c1-6(11)5-8-3-4-9(12)7(2)10(13)14-8/h6-9,11-12H,3-5H2,1-2H3,InChI=1S/C10H18O4/c1-8(7-10(12)14-3)5-4-6-9(11)13-2/h8H,4-7H2,1-3H3,InChI=1S/C10H18O4/c1-13-9(11)7-5-3-4-6-8-10(12)14-2/h3-8H2,1-2H3,InChI=1S/C10H18O4/c1-6-5-8(11)3-4-9(12)7(2)10(13)14-6/h6-9,11-12H,3-5H2,1-2H3,InChI=1S/C10H18O4/c1-7(11)2-3-8(12)6-9-4-5-10(13)14-9/h7-9,11-12H,2-6H2,1H3,InChI=1S/C10H18O4/c1-7-5-6-9(12)8(11)3-2-4-10(13)14-7/h7-9,11-12H,2-6H2,1H3,InChI=1S/C10H18O4/c1-5-6-3-8(11)10(2,13)7(6)4-14-9(5)12/h5-9,11-13H,3-4H2,1-2H3,InChI=1S/C10H18O4/c1-7(11)5-8(12)6-9-3-2-4-10(13)14-9/h7-9,11-12H,2-6H2,1H3,InChI=1S/C10H18O4/c1-6(4-11)7-3-9(13)10(2,14)8(7)5-12/h7-9,11-14H,1,3-5H2,2H3,InChI=1S/C10H18O4/c1-7-3-2-4-10(14-7)9(12)8(5-11)6-13-10/h7-9,11-12H,2-6H2,1H3,InChI=1S/C10H18O4/c1-7-2-4-8(5-3-7)10(14,6-11)9(12)13/h7-8,11,14H,2-6H2,1H3,(H,12,13),InChI=1S/C10H18O4/c1-7(6-9(12)13)4-5-8(11)10(2,3)14/h6,8,11,14H,4-5H2,1-3H3,(H,12,13),InChI=1S/C10H18O4/c1-2-3-4-12-9-5-8-10(14-9)7(11)6-13-8/h7-11H,2-6H2,1H3,InChI=1S/C10H18O4/c1-6(11)5-8(12)3-4-9-7(2)10(13)14-9/h6-9,11-12H,3-5H2,1-2H3,InChI=1S/C10H18O4/c1-6(2)5-8(11)14-9(7(3)4)10(12)13/h6-7,9H,5H2,1-4H3,(H,12,13),InChI=1S/C10H18O4/c1-12-8-4-7(6-11)5-9(13-2)10(8)14-3/h6-10H,4-5H2,1-3H3,InChI=1S/C10H18O4/c1-7-5-6-8(2,10(4,12)13-7)14-9(7,3)11/h11-12H,5-6H2,1-4H3,InChI=1S/C10H18O4/c1-3-13-9(11)7-5-6-8-10(12)14-4-2/h3-8H2,1-2H3,InChI=1S/C10H18O4/c1-3-5-7-13-9(11)10(12)14-8-6-4-2/h3-8H2,1-2H3,InChI=1S/C10H18O4/c1-4-6-9(11)13-8(3)14-10(12)7-5-2/h8H,4-7H2,1-3H3,InChI=1S/C11H14N4/c1-8(2)3-5-15-6-4-9(12)10-11(15)14-7-13-10/h3-4,6-7,12H,5H2,1-2H3,(H,13,14) 202.120509056,202.12264055209,202.120509056,202.120509056,202.120509056,202.120509056,202.120509056,202.120509056,202.120509056,202.120509056,202.120509056,202.120509056,202.120509056,202.120509056,202.120509056,202.120509056,202.120509056,202.120509056,202.120509056,202.120509056,202.120509056,202.120509056,202.120509056,202.120509056,202.120509056,202.120509056,202.120509056,202.120509056,202.120509056,202.120509056,202.120509056,202.120509056,202.120509056,202.121846448 CNP0251669,CNP0402623,CNP0253867,CNP0139369,CNP0147258,CNP0200197,CNP0220022,CNP0232136,CNP0326888,CNP0353648,CNP0071825,CNP0202412,CNP0350766,CNP0148281,CNP0190063,CNP0371182,CNP0435046,CNP0347417,CNP0341522,CNP0210946,CNP0071827,CNP0226683,CNP0284789,CNP0118615,CNP0259603,CNP0199486,CNP0121525,CNP0384862,CNP0054426,CNP0365924,CNP0031190,CNP0267112,CNP0425806,CNP0211164 C10H18O4,C13H16NO+,C10H18O4,C10H18O4,C10H18O4,C10H18O4,C10H18O4,C10H18O4,C10H18O4,C10H18O4,C10H18O4,C10H18O4,C10H18O4,C10H18O4,C10H18O4,C10H18O4,C10H18O4,C10H18O4,C10H18O4,C10H18O4,C10H18O4,C10H18O4,C10H18O4,C10H18O4,C10H18O4,C10H18O4,C10H18O4,C10H18O4,C10H18O4,C10H18O4,C10H18O4,C10H18O4,C10H18O4,C11H14N4 nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,Dioxanes,nan,nan,nan,Imidazopyridines O=C(O)C=CC(O)CCCCCCO,OC1(C#CC=2C=CC=CC2)CC[NH2+]CC1,O=C(O)CC(C(=O)O)CCCCCC,O=C(O)CCCCCC(C)CC(=O)O,OCC1=CC(O)C(C(O)C1O)C(C)C,O=C(OC)CCC(C(=O)OC)C(C)C,O=C(OC(=O)CCCCCCCO)C,O=C1OC(C(O)C1)C(O)CCCCC,O=C(O)C(C)C1OC(CC1)C(O)CC,O=C(O)C(C)C1OC(CC1)CC(O)C,O=C(O)CCC=CC(O)CCC(O)C,O=C(O)CCCCCCCC(=O)OC,O=C(OC)CC(C(=CC)CO)CCO,O=C1OC(CCC(O)C1C)CC(O)C,O=C(OC)CCCC(C)CC(=O)OC,O=C(OC)CCCCCCC(=O)OC,O=C1OC(C)CC(O)CCC(O)C1C,O=C1OC(CC1)CC(O)CCC(O)C,O=C1OC(C)CCC(O)C(O)CCC1,OC1OCC2C(CC(O)C2(O)C)C1C,O=C1OC(CCC1)CC(O)CC(O)C,OCC(=C)C1CC(O)C(O)(C)C1CO,OCC1COC2(OC(C)CCC2)C1O,O=C(O)C(O)(CO)C1CCC(C)CC1,O=C(O)C=C(C)CCC(O)C(O)(C)C,OC1COC2CC(OCCCC)OC12,O=C1OC(CCC(O)CC(O)C)C1C,O=C(O)C(OC(=O)CC(C)C)C(C)C,O=CC1CC(OC)C(OC)C(OC)C1,OC1(OC2(C)CCC1(OC2(O)C)C)C,O=C(OCC)CCCCC(=O)OCC,O=C(OCCCC)C(=O)OCCCC,O=C(OC(OC(=O)CCC)C)CCC,N=C1C=CN(C=2N=CNC12)CC=C(C)C 938,938,938,938,938,938,938,938,938,938,938,938,938,938,938,938,938,938,938,938,938,938,938,938,938,938,938,938,938,938,938,938,938,938 0.7327138346568752,0.6567654179963448,0.8534222059992582,0.8545076003858092,0.6597981475327923,0.7671956383326307,0.9507540211305305,1.0,0.9389824104336514,0.9519038308798266,0.6329375449506577,0.8636393699523296,0.6291725003050723,0.9616015169606547,0.7989564591147629,0.8243569296217647,0.9728807774429779,0.9601536319656147,0.8977589772107002,0.6973997395003975,0.8814147583519043,0.5766574117845996,0.6925413067709812,0.7031598324235366,0.5363439024844062,0.6143405285152347,0.8880178420259074,0.6158713384024461,0.5686206743227209,0.5102505875163356,0.5898384833951994,0.4513103234096591,0.37198451023470946,0.2965314590170919 1.0,0.9271520145275176,0.926076235070254,0.7981497595375151,0.7904266457557549,0.7814584668610997,0.7739132855260508,0.7728375060687871,0.7647301976315759,0.7618128585044722,0.7391962107586489,0.6893603349451459,0.6289823446946327,0.6198713406680751,0.6058518110949379,0.6024178803616808,0.5980924225413178,0.5975365811008342,0.5913853001469701,0.5877452650844678,0.5630906545064658,0.4582514840774941,0.4395512415835774,0.3225776270620671,0.3094964013407461,0.2766913854270276,0.2272788244606322,0.2078798391310821 InChI=1S/C11H20O4/c1-2-3-4-5-6-9(11(14)15)7-8-10(12)13/h9H,2-8H2,1H3,(H,12,13)(H,14,15),InChI=1S/C11H20O4/c1-2-3-4-5-10(13)9-6-8(7-12)15-11(9)14/h8-10,12-13H,2-7H2,1H3,InChI=1S/C11H20O4/c1-7(2)3-4-10(13)9-5-8(6-12)15-11(9)14/h7-10,12-13H,3-6H2,1-2H3,InChI=1S/C11H20O4/c1-2-7-3-4-9-11(14,6-7)8(12)5-10(13)15-9/h7-10,12-14H,2-6H2,1H3,InChI=1S/C11H20O4/c1-5(2)8-7(11(14)15)4-6(3)9(12)10(8)13/h5-10,12-13H,4H2,1-3H3,(H,14,15),InChI=1S/C11H20O4/c1-5-6(2)8(12)11(4)9(13)7(3)10(14)15-11/h6-9,12-13H,5H2,1-4H3,InChI=1S/C11H20O4/c1-2-3-4-5-9(13)10-8(6-12)7-15-11(10)14/h8-10,12-13H,2-7H2,1H3,InChI=1S/C11H20O4/c1-7(2)3-4-9(13)10-8(5-12)6-15-11(10)14/h7-10,12-13H,3-6H2,1-2H3,InChI=1S/C11H20O4/c1-3-4-5-6-9(12)7-10(15-2)8-11(13)14/h8-9,12H,3-7H2,1-2H3,(H,13,14),InChI=1S/C11H20O4/c12-10(13)8-6-4-2-1-3-5-7-9-11(14)15/h1-9H2,(H,12,13)(H,14,15),InChI=1S/C11H20O4/c1-3-4-8-6-9(13)11(14)10(15-8)5-7(2)12/h8-11,13-14H,3-6H2,1-2H3,InChI=1S/C11H20O4/c1-4-14-10(12)5-6-11(13)15-8-7-9(2)3/h9H,4-8H2,1-3H3,InChI=1S/C11H20O4/c1-3-8(12)6-9-4-5-10(15-9)7(2)11(13)14/h7-10,12H,3-6H2,1-2H3,(H,13,14),InChI=1S/C11H20O4/c1-2-15-11(14)9-7-5-3-4-6-8-10(12)13/h2-9H2,1H3,(H,12,13),InChI=1S/C11H20O4/c1-14-10(12)8-6-4-3-5-7-9-11(13)15-2/h3-9H2,1-2H3,InChI=1S/C11H20O4/c1-4-14-9(12)7-11(13)5-6-15-10(2,3)8-11/h13H,4-8H2,1-3H3,InChI=1S/C11H20O4/c1-3-8(12)6-9-4-5-10(13)7(2)11(14)15-9/h7-10,12-13H,3-6H2,1-2H3,InChI=1S/C11H20O4/c1-2-9(13)10-6-7-5-8(3-4-12)14-11(7)15-10/h7-13H,2-6H2,1H3,InChI=1S/C11H20O4/c1-3-11(14)10(8-12)6-4-5-7-15-9(2)13/h5,7,10-12,14H,3-4,6,8H2,1-2H3,InChI=1S/C11H20O4/c1-2-9(12)10-6-8(7-15-10)4-3-5-11(13)14/h8-10,12H,2-7H2,1H3,(H,13,14),InChI=1S/C11H20O4/c1-8-6-9(14)15-11(8,3)10(2,7-13)4-5-12/h8,12-13H,4-7H2,1-3H3,InChI=1S/C11H20O4/c1-3-8(12)6-9(13)4-5-10-7(2)11(14)15-10/h7-10,12-13H,3-6H2,1-2H3,InChI=1S/C11H20O4/c1-4-6-8-14-11(13)9(3)15-10(12)7-5-2/h9H,4-8H2,1-3H3,InChI=1S/C11H20O4/c1-7(12)6-9-4-5-10(15-9)8(2)11(13)14-3/h7-10,12H,4-6H2,1-3H3,InChI=1S/C11H20O4/c1-2-9(13)10-5-8-7(3-4-12)6-14-11(8)15-10/h7-13H,2-6H2,1H3,InChI=1S/C11H20O4/c1-7(9(3)13)4-5-10(14)11(15)8(2)6-12/h5,7,9,11-15H,2,4,6H2,1,3H3,InChI=1S/C11H20O4/c1-7(9(3)13)4-5-10(14)11(15)8(2)6-12/h7,9,11-13,15H,2,4-6H2,1,3H3,InChI=1S/C11H20O4/c1-10(2,3)14-8(12)7-9(13)15-11(4,5)6/h7H2,1-6H3 216.13615912,216.13615912,216.13615912,216.13615912,216.13615912,216.13615912,216.13615912,216.13615912,216.13615912,216.13615912,216.13615912,216.13615912,216.13615912,216.13615912,216.13615912,216.13615912,216.13615912,216.13615912,216.13615912,216.13615912,216.13615912,216.13615912,216.13615912,216.13615912,216.13615912,216.13615912,216.13615912,216.13615912 CNP0087070,CNP0087258,CNP0122116,CNP0197820,CNP0328756,CNP0242414,CNP0316277,CNP0377383,CNP0117038,CNP0292095,CNP0258901,CNP0376827,CNP0141293,CNP0155089,CNP0189349,CNP0367591,CNP0208171,CNP0249063,CNP0395608,CNP0163162,CNP0110341,CNP0246150,CNP0196051,CNP0190787,CNP0368019,CNP0340407,CNP0110338,CNP0255762 C11H20O4,C11H20O4,C11H20O4,C11H20O4,C11H20O4,C11H20O4,C11H20O4,C11H20O4,C11H20O4,C11H20O4,C11H20O4,C11H20O4,C11H20O4,C11H20O4,C11H20O4,C11H20O4,C11H20O4,C11H20O4,C11H20O4,C11H20O4,C11H20O4,C11H20O4,C11H20O4,C11H20O4,C11H20O4,C11H20O4,C11H20O4,C11H20O4 nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Lactones,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan O=C(O)CCC(C(=O)O)CCCCCC,O=C1OC(CO)CC1C(O)CCCCC,O=C1OC(CO)CC1C(O)CCC(C)C,OC1OC2CCC(CC)CC2(O)C(O)C1,O=C(O)C1CC(C)C(O)C(O)C1C(C)C,O=C1OC(C)(C(O)C1C)C(O)C(C)CC,O=C1OCC(CO)C1C(O)CCCCC,O=C1OCC(CO)C1C(O)CCC(C)C,O=C(O)C=C(OC)CC(O)CCCCC,O=C(O)CCCCCCCCCC(=O)O,O=C(C)CC1OC(CCC)CC(O)C1O,O=C(OCC)CCC(=O)OCCC(C)C,O=C(O)C(C)C1OC(CC1)CC(O)CC,O=C(O)CCCCCCCC(=O)OCC,O=C(OC)CCCCCCCC(=O)OC,O=C(OCC)CC1(O)CCOC(C)(C)C1,O=C1OC(CCC(O)C1C)CC(O)CC,OCCC1OC2OC(CC2C1)C(O)CC,O=C(OC=CCCC(CO)C(O)CC)C,O=C(O)CCCC1COC(C1)C(O)CC,O=C1OC(C)(C(C)C1)C(C)(CO)CCO,O=C1OC(CCC(O)CC(O)CC)C1C,O=C(OC(C(=O)OCCCC)C)CCC,O=C(OC)C(C)C1OC(CC1)CC(O)C,OCCC1COC2OC(CC21)C(O)CC,OC(=CCC(C)C(O)C)C(O)C(=C)CO,O=C(CCC(C)C(O)C)C(O)C(=C)CO,O=C(OC(C)(C)C)CC(=O)OC(C)(C)C 846,846,846,846,846,846,846,846,846,846,846,846,846,846,846,846,846,846,846,846,846,846,846,846,846,846,846,846 1.0,0.9672575978231871,0.9667281334131202,0.9002692692891061,0.8965756907972451,0.8952496288828811,0.8926660300846949,0.8921365656746274,0.884619668172109,0.8833664327274516,0.874012374625591,0.8484294963740555,0.8210240512877546,0.8157884960702666,0.808378273294674,0.8059090819888871,0.8069306435083194,0.8010146204171698,0.7981765716930338,0.7992800419716457,0.7880115822641177,0.7380394201772996,0.7255320321632884,0.6699577615136806,0.6592187413152103,0.6422363540769473,0.6195312373071145,0.6102023610869857 1.0,0.9192638295216664,0.8997515422566483,0.8522796891005555,0.8247250266863856,0.8080352823059469,0.8051916941454723,0.7980584169548297,0.7876797777312825,0.7809287715335786,0.7809287715335786,0.7715483430136377,0.739982039321946,0.6677169291716242,0.637834238627274,0.6341793680823752,0.629645215113752,0.4971182612212828 InChI=1S/C14H26O3/c1-17-14(16)12-10-8-6-4-2-3-5-7-9-11-13-15/h2,4,15H,3,5-13H2,1H3,InChI=1S/C14H26O3/c1-13(2)6-9-10(7-13)14(3,4-5-15)8-11(16)12(9)17/h9-12,15-17H,4-8H2,1-3H3,InChI=1S/C14H26O3/c1-10(12(15)16)6-7-11-13(2,3)8-5-9-14(11,4)17/h10-11,17H,5-9H2,1-4H3,(H,15,16),InChI=1S/C17H24N/c1-3-13(2)8-4-5-9-16-14-12-15(14)17-10-6-7-11-18(16)17/h3-5,8-9,14-16H,6-7,10-12H2,1-2H3/q+1,InChI=1S/C14H26O3/c1-2-3-4-5-6-7-8-9-13-10-12(15)11-14(16)17-13/h12-13,15H,2-11H2,1H3,InChI=1S/C14H26O3/c15-13-11-9-7-5-3-1-2-4-6-8-10-12-14(16)17/h7,9,15H,1-6,8,10-13H2,(H,16,17),InChI=1S/C14H26O3/c1-2-3-4-5-7-10-13(15)11-8-6-9-12-14(16)17/h6,8,13,15H,2-5,7,9-12H2,1H3,(H,16,17),InChI=1S/C14H26O3/c1-13(2,17)9-6-8-14(3)7-4-5-10(15)11(14)12(9)16/h9-12,15-17H,4-8H2,1-3H3,InChI=1S/C17H23N/c1-2-8-16-15-10-5-4-9-14(15)13-17(18-16)11-6-3-7-12-17/h2,4-5,9-10,16,18H,1,3,6-8,11-13H2/p+1,InChI=1S/C14H26O3/c1-4-5-6-7-14(10-12(15)16)8-9-17-13(2,3)11-14/h4-11H2,1-3H3,(H,15,16),InChI=1S/C14H26O3/c1-11(2)5-6-14(9-12(15)16)7-8-17-13(3,4)10-14/h11H,5-10H2,1-4H3,(H,15,16),InChI=1S/C14H26O3/c1-3-5-6-7-14-13(16)9-8-12(17-14)10-11(15)4-2/h12-14,16H,3-10H2,1-2H3,InChI=1S/C14H26O3/c1-17-14(16)12-10-8-6-4-2-3-5-7-9-11-13-15/h13H,2-12H2,1H3,InChI=1S/C14H26O3/c1-2-3-4-5-6-7-10-13(15)11-8-9-12-14(16)17/h2-12H2,1H3,(H,16,17),InChI=1S/C14H26O3/c1-3-5-6-7-8-9-10-13(15)11-12-14(16)17-4-2/h3-12H2,1-2H3,InChI=1S/C14H26O3/c1-10-8-12(3,4)14(17,7-6-11(2)15)13(5,16)9-10/h6-7,10-11,15-17H,8-9H2,1-5H3,InChI=1S/C14H26O3/c1-9(2)12-6-5-10(3)7-13(12)17-14(16)8-11(4)15/h9-13,15H,5-8H2,1-4H3,InChI=1S/C14H26O3/c1-3-5-7-9-11-13(15)17-14(16)12-10-8-6-4-2/h3-12H2,1-2H3 242.188194692,242.188194692,242.188194692,242.19032618809,242.188194692,242.188194692,242.188194692,242.188194692,242.19032618809,242.188194692,242.188194692,242.188194692,242.188194692,242.188194692,242.188194692,242.188194692,242.188194692,242.188194692 CNP0196105,CNP0138975,CNP0109171,CNP0304871,CNP0403529,CNP0264070,CNP0153280,CNP0255711,CNP0024732,CNP0291076,CNP0328784,CNP0380785,CNP0018335,CNP0241941,CNP0273581,CNP0164037,CNP0007327,CNP0288014 C14H26O3,C14H26O3,C14H26O3,C17H24N+,C14H26O3,C14H26O3,C14H26O3,C14H26O3,C17H24N+,C14H26O3,C14H26O3,C14H26O3,C14H26O3,C14H26O3,C14H26O3,C14H26O3,C14H26O3,C14H26O3 nan,nan,nan,nan,Lactones,nan,nan,Organooxygen compounds,nan,nan,nan,nan,nan,Fatty Acyls,Keto acids and derivatives,nan,nan,nan O=C(OC)CCCCC=CCCCCCCO,OCCC1(C)CC(O)C(O)C2CC(C)(C)CC21,O=C(O)C(C)CCC1C(O)(C)CCCC1(C)C,C(C=CC1[N+]2=C(CCCC2)C3CC13)=CC(=CC)C,O=C1OC(CCCCCCCCC)CC(O)C1,O=C(O)CCCCCCCCCC=CCCO,O=C(O)CCC=CCC(O)CCCCCCC,OC1CCCC2(C)CCC(C(O)C12)C(O)(C)C,C=CCC1C=2C=CC=CC2CC3(CCCCC3)[NH2+]1,O=C(O)CC1(CCOC(C)(C)C1)CCCCC,O=C(O)CC1(CCOC(C)(C)C1)CCC(C)C,O=C(CC)CC1OC(CCCCC)C(O)CC1,O=CCCCCCCCCCCCC(=O)OC,O=C(O)CCCCC(=O)CCCCCCCC,O=C(OCC)CCC(=O)CCCCCCCC,OC(C=CC1(O)C(O)(C)CC(C)CC1(C)C)C,O=C(OC1CC(C)CCC1C(C)C)CC(O)C,O=C(OC(=O)CCCCCC)CCCCCC 965,965,965,965,965,965,965,965,965,965,965,965,965,965,965,965,965,965 1.0,0.7907811552055741,0.8452013018506933,0.7166623693220494,0.8670673686177633,0.9567833205029909,0.9476154098293692,0.7352898827193131,0.676284604339494,0.8385527254697438,0.8385527254697438,0.8144472304729762,0.8344431445052222,0.7311658542176189,0.7858612179610637,0.7780067910181934,0.7651139385900714,0.7180866222969985 1.0,0.9442200574728794,0.9421088582798706,0.8847901202892265,0.8456190165079881,0.8276124637131361,0.826730039933658,0.8265945274900469,0.7713536779227587,0.7625348436591981,0.7470859068576254,0.7153462984710527,0.7113765362002663,0.7083204459030775,0.6805555979289137,0.6804410630238263,0.670383526578533,0.6698484215179881,0.6497928768584719,0.6488277501992477,0.6353595009559553,0.6339407079350119,0.6285895530296302,0.6196371273724713,0.6169618429537098,0.6117966800100981,0.6116420276682645,0.6112516871404264,0.5985289496236433,0.5975441359358076,0.5771876905741787,0.5693265513256668,0.5618355609763315,0.4987438588098661,0.4978603478229522,0.4926340435477977,0.4859407964051406,0.4799660027448973,0.4738554100487136,0.4550554481809826,0.432313090119554,0.4178879220869386,0.4168907839828899 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228.172544628,228.172544628,228.172544628,228.172544628,228.172544628,228.172544628,228.172544628,228.172544628,228.172544628,228.172544628,228.172544628,228.172544628,228.172544628,228.172544628,228.172544628,228.172544628,228.172544628,228.172544628,228.172544628,228.172544628,228.172544628,228.172544628,228.172544628,228.172544628,228.172544628,228.172544628,228.172544628,228.172544628,228.172544628,228.172544628,228.172544628,228.172544628,228.172544628,228.172544628,228.172544628,228.172544628,228.172544628,228.172544628,228.172544628,228.172544628,228.172544628,228.172544628,228.172544628 CNP0332831,CNP0143123,CNP0244641,CNP0387230,CNP0369835,CNP0285431,CNP0118505,CNP0017740,CNP0376526,CNP0320441,CNP0362362,CNP0117730,CNP0183107,CNP0106207,CNP0028384,CNP0047695,CNP0139622,CNP0180461,CNP0127605,CNP0136156,CNP0092072,CNP0207879,CNP0274894,CNP0135741,CNP0196449,CNP0002941,CNP0002572,CNP0270843,CNP0158431,CNP0279106,CNP0381484,CNP0208298,CNP0387764,CNP0103943,CNP0263823,CNP0335258,CNP0316653,CNP0227890,CNP0076683,CNP0333724,CNP0099790,CNP0200000,CNP0338192 C13H24O3,C13H24O3,C13H24O3,C13H24O3,C13H24O3,C13H24O3,C13H24O3,C13H24O3,C13H24O3,C13H24O3,C13H24O3,C13H24O3,C13H24O3,C13H24O3,C13H24O3,C13H24O3,C13H24O3,C13H24O3,C13H24O3,C13H24O3,C13H24O3,C13H24O3,C13H24O3,C13H24O3,C13H24O3,C13H24O3,C13H24O3,C13H24O3,C13H24O3,C13H24O3,C13H24O3,C13H24O3,C13H24O3,C13H24O3,C13H24O3,C13H24O3,C13H24O3,C13H24O3,C13H24O3,C13H24O3,C13H24O3,C13H24O3,C13H24O3 nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,Fatty Acyls,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Keto acids and derivatives,nan,nan,nan,nan,nan,nan,nan,Organooxygen compounds,nan,Fatty Acyls,nan,nan,nan,nan O=C(OC)CCCCCCCC=CCCO,O=C(O)CCC=CCC(OC)CCCCC,O=C(O)CCCC=CC(OC)CCCCC,O=C(CO)CCC1C(C)CC(O)CC1(C)C,OC(C=CC1C(C)C(O)C(O)CC1(C)C)C,O=C1CC(C)C(CCC(O)CO)C(C)(C)C1,OC1C(=C(CCC(O)C)C(C)(C)CC1O)C,O=CCCCCCCCCCCCC(=O)O,O=C(O)CC(C(C)C)C1CCOC(C)(C)C1,O=C(OC)CCCCCC(=O)CCCCC,O=C(OC)CC1CCC(O)C1CCCCC,OCC1CC(O)CC(C)(C)C1C=CC(O)C,O=C1OC(CC1)CCCCCC(O)(C)CC,O=C(OC)C1OC1CCCCCCCCC,OC(C=CC1C(O)(C)CC(O)CC1(C)C)C,O=C(OCC)C(CC)C1CCC(OC)CC1,O=C(OC(C)CCC(=O)CCCCCC)C,O=C(O)CC1(CCOC(C)(C)C1)CCCC,O=C1OCCOCCCCCCCCCC1,O=C(OC(CC)C(C)CC(C(=O)CC)C)C,OCC1C2CCC(C)(C1(O)COC)C2(C)C,O=C(OC)CCCC(=O)CCCCCCC,OC1CC(O)C2(C)CCCC(C)(C)C2C1O,OCCC1CC2(OC(C)(CCO)C1CC2)C,OCC1=C(CCC(O)C)C(C)(C)CC(O)C1,OCC1OC2(OC1)CC(C)CCC2C(C)C,OC1COC2(OC1)CC(C)CCC2C(C)C,O=C(C)CCC(C(C)C)C1OC1C(O)(C)C,O=C(OC)CCC(=O)CCCCCCCC,O=CCCCCCCCCCC(=O)OCC,O=C1CC(CO)C(CCC(O)C)C(C)(C)C1,O=C(OCC)CCCCC(=O)CCCCC,O=C(OC1CC(C)CCC1C(C)C)C(O)C,OC(C=CC1(O)C(C)CC(O)CC1(C)C)C,OC1C=C(C)C(O)(CCC(O)C)C(C)(C)C1,O=C(C(C)CC)C1COC(C)C(C)C1CO,OC1C2OC(OC1(C)C)(C)CCC2C(C)C,OC(C=CC1(O)C(O)(C)CCCC1(C)C)C,O=C(OCC1OC1)CCCCCCCCC,OC1CC(O)(C)C2(OC(C)CC2)C(C)(C)C1,OCCCC1(O)CC2(OC(C)(C)C1CC2)C,OC(C)(C)C1OC2(OC1C(CC2)C(C)C)C,OC(C)CCC12OC2(C)CC(O)CC1(C)C 856,856,856,856,856,856,856,856,856,856,856,856,856,856,856,856,856,856,856,856,856,856,856,856,856,856,856,856,856,856,856,856,856,856,856,856,856,856,856,856,856,856,856 1.0,0.9104593433673759,0.9195112668363756,0.7996869283070794,0.7753577525742001,0.7753648896849491,0.7579932157734164,0.8074943721188027,0.8767381540868799,0.8864861528446791,0.7998811070873091,0.7273668701905489,0.9895731941017512,0.7960978852013785,0.7153901284266254,0.879360513794185,0.9546329986399585,0.8313586418132491,0.7708812317117109,0.9608545861836982,0.665250907834247,0.7915205304950326,0.6698968057988032,0.697935011697403,0.6764713331396527,0.6638858516856609,0.6690809543631648,0.7424649150283146,0.7825557923711742,0.9246494089691852,0.6608384466472327,0.881868185286709,0.803257737509329,0.6532231772259848,0.6437836544724037,0.7248984458990861,0.6051939743755838,0.6327609883085207,0.6862576033686434,0.6146929758556762,0.605353698975957,0.5693195238506034,0.5996258368224682 1.0,0.9443602603947596,0.9435840274946492,0.9283239661398528,0.9275858632864586,0.9182073749802782,0.8720969668395646,0.8567912028993977,0.8451747095303102,0.8415786805395432,0.7932963179075829,0.7924520728522091,0.7906039300008161,0.7859467111693934,0.7699958894263697,0.7128950912244819,0.7101635578301067,0.6895469563860857,0.6890254223809553,0.6881925979688225,0.6854290875563782,0.6602581556071042,0.6224306203521204,0.6181489091295624,0.6172544407196869,0.5967110106786354,0.572522319021812,0.5685918120287029,0.5591277734188469,0.5569990318357086,0.5502537461569649,0.4900573149948424,0.4721328143377268,0.4713270951138634 InChI=1S/C11H20O3/c1-14-11(13)9-7-5-3-2-4-6-8-10-12/h6,8,12H,2-5,7,9-10H2,1H3,InChI=1S/C11H20O3/c1-14-11(13)9-7-5-3-2-4-6-8-10-12/h7,9,12H,2-6,8,10H2,1H3,InChI=1S/C11H20O3/c1-9(7-8-12)5-4-6-10(2)11(13)14-3/h6,9,12H,4-5,7-8H2,1-3H3,InChI=1S/C11H20O3/c1-2-10(12)8-6-4-3-5-7-9-11(13)14/h2,10,12H,1,3-9H2,(H,13,14),InChI=1S/C11H20O3/c12-10-8-6-4-2-1-3-5-7-9-11(13)14/h6,8,12H,1-5,7,9-10H2,(H,13,14),InChI=1S/C11H20O3/c1-3-4-5-6-7-10(13)11(14)8-9(2)12/h3-6,9-14H,7-8H2,1-2H3,InChI=1S/C11H20O3/c1-11(2,14)5-3-4-8-6-9(8)7-10(12)13/h8-9,14H,3-7H2,1-2H3,(H,12,13),InChI=1S/C11H20O3/c1-3-6-11(9-12)7-4-5-8-14-10(2)13/h5,8,11-12H,3-4,6-7,9H2,1-2H3,InChI=1S/C11H20O3/c1-2-3-4-5-7-10(12)8-6-9-11(13)14/h6,9-10,12H,2-5,7-8H2,1H3,(H,13,14),InChI=1S/C11H20O3/c1-6(2)11-5-7(11)10(3,14-4)8(12)9(11)13/h6-9,12-13H,5H2,1-4H3,InChI=1S/C11H20O3/c12-10-8-6-4-2-1-3-5-7-9-11(13)14/h10H,1-9H2,(H,13,14),InChI=1S/C11H20O3/c1-2-3-4-5-6-9-7-10(8-12)14-11(9)13/h9-10,12H,2-8H2,1H3,InChI=1S/C11H20O3/c1-2-3-4-7-10(12)8-5-6-9-11(13)14/h2-9H2,1H3,(H,13,14),InChI=1S/C11H20O3/c1-2-9(13)10-5-7-3-4-8(6-12)11(7)14-10/h7-13H,2-6H2,1H3,InChI=1S/C11H20O3/c1-9-10(14-9)7-5-3-2-4-6-8-11(12)13/h9-10H,2-8H2,1H3,(H,12,13),InChI=1S/C11H20O3/c1-2-3-4-5-6-7-10(12)8-9-11(13)14/h2-9H2,1H3,(H,13,14),InChI=1S/C14H18N/c1-14-10-6-5-9-13(14)15(2)12-8-4-3-7-11(12)14/h3-4,7-8H,5-6,9-10H2,1-2H3/q+1,InChI=1S/C11H20O3/c1-10-4-3-8(9(13)7-10)11(2,14-10)5-6-12/h8-9,12-13H,3-7H2,1-2H3,InChI=1S/C11H20O3/c1-3-4-5-7-10(12)8-6-9-11(13)14-2/h3-9H2,1-2H3,InChI=1S/C11H20O3/c1-8(2)9-4-6-11(13,7-5-9)10(12)14-3/h8-9,13H,4-7H2,1-3H3,InChI=1S/C14H18N/c1-14(2)11-7-3-4-8-12(11)15-10-6-5-9-13(14)15/h3-4,7-8H,5-6,9-10H2,1-2H3/q+1,InChI=1S/C11H20O3/c1-8(2)10(6-5-9(3)12)7-11(13)14-4/h8,10H,5-7H2,1-4H3,InChI=1S/C11H20O3/c1-9(2)6-5-10(3,14)11(9,4)8(13)7(6)12/h6-8,12-14H,5H2,1-4H3,InChI=1S/C11H20O3/c1-3-4-5-6-7-11(13)8-9-14-10(2)12/h3-9H2,1-2H3,InChI=1S/C11H20O3/c1-4-5-10-8-11(3,6-7-13-10)14-9(2)12/h10H,4-8H2,1-3H3,InChI=1S/C11H20O3/c1-3-5-6-7-10(12)8-9-11(13)14-4-2/h3-9H2,1-2H3,InChI=1S/C14H18N/c1-15(2)9-13-7-11-5-3-4-6-12(11)8-14(13)10-15/h3-7,14H,8-10H2,1-2H3/q+1,InChI=1S/C11H20O3/c1-3-4-5-6-7-9-10(12)8(2)14-11(9)13/h8-10,12H,3-7H2,1-2H3,InChI=1S/C11H20O3/c1-3-5-7-9(8-12)11(14)10(13)6-4-2/h3,5,7,10-14H,4,6,8H2,1-2H3,InChI=1S/C11H20O3/c1-8-6-9(13)7-10(2,3)11(8,14)4-5-12/h8,12,14H,4-7H2,1-3H3,InChI=1S/C11H20O3/c1-2-14-11(13)9-7-5-3-4-6-8-10-12/h10H,2-9H2,1H3,InChI=1S/C11H20O3/c1-9-3-2-6-11(13-9)7-4-10(14-11)5-8-12/h9-10,12H,2-8H2,1H3,InChI=1S/C11H20O3/c1-9-4-2-6-11(13-9)7-3-5-10(8-12)14-11/h9-10,12H,2-8H2,1H3,InChI=1S/C11H20O3/c1-8-4-3-6-11(13-8)7-5-10(12)9(2)14-11/h8-10,12H,3-7H2,1-2H3 200.1412445,200.1412445,200.1412445,200.1412445,200.1412445,200.1412445,200.1412445,200.1412445,200.1412445,200.1412445,200.1412445,200.1412445,200.1412445,200.1412445,200.1412445,200.1412445,200.14337599609,200.1412445,200.1412445,200.1412445,200.14337599609,200.1412445,200.1412445,200.1412445,200.1412445,200.1412445,200.14337599609,200.1412445,200.1412445,200.1412445,200.1412445,200.1412445,200.1412445,200.1412445 CNP0286839,CNP0218428,CNP0251925,CNP0388665,CNP0273167,CNP0355160,CNP0432624,CNP0101530,CNP0159289,CNP0177357,CNP0102682,CNP0362470,CNP0330201,CNP0231836,CNP0262619,CNP0244204,CNP0164990,CNP0239774,CNP0227503,CNP0286384,CNP0051213,CNP0117942,CNP0111454,CNP0381417,CNP0124975,CNP0017938,CNP0363254,CNP0206573,CNP0395352,CNP0224295,CNP0276438,CNP0324344,CNP0314619,CNP0113531 C11H20O3,C11H20O3,C11H20O3,C11H20O3,C11H20O3,C11H20O3,C11H20O3,C11H20O3,C11H20O3,C11H20O3,C11H20O3,C11H20O3,C11H20O3,C11H20O3,C11H20O3,C11H20O3,C14H18N+,C11H20O3,C11H20O3,C11H20O3,C14H18N+,C11H20O3,C11H20O3,C11H20O3,C11H20O3,C11H20O3,C14H18N+,C11H20O3,C11H20O3,C11H20O3,C11H20O3,C11H20O3,C11H20O3,C11H20O3 nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Lactones,nan,nan,nan,nan,nan,Oxanes,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Fatty Acyls,nan,nan,nan O=C(OC)CCCCCCC=CCO,O=C(OC)C=CCCCCCCCO,O=C(OC)C(=CCCC(C)CCO)C,O=C(O)CCCCCCCC(O)C=C,O=C(O)CCCCCCCC=CCO,OC(C)CC(O)C(O)CC=CC=CC,O=C(O)CC1CC1CCCC(O)(C)C,O=C(OC=CCCC(CO)CCC)C,O=C(O)C=CCC(O)CCCCCC,OC1C(O)C2(CC2C1(OC)C)C(C)C,O=CCCCCCCCCCC(=O)O,O=C1OC(CO)CC1CCCCCC,O=C(O)CCCCC(=O)CCCCC,OCC1CCC2CC(OC12)C(O)CC,O=C(O)CCCCCCCC1OC1C,O=C(O)CCC(=O)CCCCCCC,C=1C=CC2=C(C1)[N+](=C3CCCCC23C)C,OCCC1(OC2(C)CCC1C(O)C2)C,O=C(OC)CCCC(=O)CCCCC,O=C(OC)C1(O)CCC(CC1)C(C)C,C=1C=CC2=C(C1)[N+]3=C(CCCC3)C2(C)C,O=C(OC)CC(CCC(=O)C)C(C)C,OC1C(O)C2(C)C(O)(C)CC1C2(C)C,O=C(OCCC(=O)CCCCCC)C,O=C(OC1(C)CCOC(CCC)C1)C,O=C(OCC)CCC(=O)CCCCC,C=1C=CC2=C(C1)C=C3C[N+](C)(C)CC3C2,O=C1OC(C)C(O)C1CCCCCC,OCC(=CC=CC)C(O)C(O)CCC,O=C1CC(C)C(O)(CCO)C(C)(C)C1,O=CCCCCCCCC(=O)OCC,OCCC1OC2(OC(C)CCC2)CC1,OCC1OC2(OC(C)CCC2)CCC1,OC1CCC2(OC(C)CCC2)OC1C 806,806,806,806,806,806,806,806,806,806,806,806,806,806,806,806,806,806,806,806,806,806,806,806,806,806,806,806,806,806,806,806,806,806 1.0,0.9430255734950711,0.8985199274906823,0.8562106722299054,0.9608370268292401,0.8217788487149577,0.7806386790645827,0.7361055414877986,0.9041318925555748,0.7267354770468537,0.7479655350863664,0.7940326792810194,0.7439863111125061,0.7115396569550942,0.7962806251306328,0.7031752052130787,0.5984126053202236,0.686899521924041,0.7443079887524441,0.741766813511566,0.5867994625827435,0.7247214274309237,0.6049659203224195,0.7371729371297867,0.676279368505696,0.7169046540814,0.5336497814481419,0.6946640911389648,0.6388294519341112,0.6198468664682596,0.7090827691975484,0.5620683767288871,0.551786242652866,0.5501688920855662 1.0,0.9962536173597464,0.986541472658898,0.9250057496957744,0.8691674183171366,0.7449539262865676,0.731248660065551,0.7108452550498013,0.6563359471127561,0.6563359471127561,0.6435723475753642,0.6158494966612438,0.6104326966005271,0.597018648052484,0.578199429308937,0.5587702714955131,0.5587702714955131,0.5587702714955131,0.5387829063485513,0.52650067642166,0.5162617023308536,0.5112822168925768,0.4845917891326585,0.4735063153300873,0.3946284761956921,0.3650506392050299,0.181286809368333 InChI=1S/C16H30O3/c17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(18)19/h1,3,17H,2,4-15H2,(H,18,19),InChI=1S/C16H30O3/c17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(18)19/h9,11,17H,1-8,10,12-15H2,(H,18,19),InChI=1S/C16H30O3/c17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(18)19/h2,4,17H,1,3,5-15H2,(H,18,19),InChI=1S/C16H30O3/c1-2-3-4-9-12-15(17)13-10-7-5-6-8-11-14-16(18)19/h10,13,15,17H,2-9,11-12,14H2,1H3,(H,18,19),InChI=1S/C16H30O3/c1-2-3-4-6-9-12-15(17)13-10-7-5-8-11-14-16(18)19/h10,13,15,17H,2-9,11-12,14H2,1H3,(H,18,19),InChI=1S/C16H30O3/c1-2-3-9-12-15(17)13-10-7-5-4-6-8-11-14-16(18)19/h2-14H2,1H3,(H,18,19),InChI=1S/C16H30O3/c1-2-3-4-9-12-15(17)13-10-7-5-6-8-11-14-16(18)19/h2-14H2,1H3,(H,18,19),InChI=1S/C16H30O3/c1-2-3-4-6-9-12-15(17)13-10-7-5-8-11-14-16(18)19/h2-14H2,1H3,(H,18,19),InChI=1S/C16H30O3/c1-14(2)12-10-8-6-4-5-7-9-11-13-15(19-3)16(17)18/h5,7,14-15H,4,6,8-13H2,1-3H3,(H,17,18),InChI=1S/C16H30O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15(19-2)16(17)18/h10-11,15H,3-9,12-14H2,1-2H3,(H,17,18),InChI=1S/C16H30O3/c1-12(11-14(17)19-5)7-8-13-15(2,3)9-6-10-16(13,4)18/h12-13,18H,6-11H2,1-5H3,InChI=1S/C16H30O3/c1-2-3-4-5-6-9-12-15(17)13-10-7-8-11-14-16(18)19/h2-14H2,1H3,(H,18,19),InChI=1S/C16H30O3/c1-2-3-4-5-6-7-9-12-15(17)13-10-8-11-14-16(18)19/h2-14H2,1H3,(H,18,19),InChI=1S/C16H30O3/c1-14(11-18)7-4-8-15(2)12(14)5-9-16(3,19)13(15)6-10-17/h12-13,17-19H,4-11H2,1-3H3,InChI=1S/C16H30O3/c1-2-3-4-5-6-7-8-9-10-15-13-14(11-12-17)16(18)19-15/h14-15,17H,2-13H2,1H3,InChI=1S/C16H30O3/c1-2-3-4-5-6-7-8-9-10-12-15(17)13-11-14-16(18)19/h2-14H2,1H3,(H,18,19),InChI=1S/C16H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-15(17)13-14-16(18)19/h2-14H2,1H3,(H,18,19),InChI=1S/C16H30O3/c1-3-4-5-6-7-8-9-10-11-12-15(17)13-14(2)16(18)19/h14H,3-13H2,1-2H3,(H,18,19),InChI=1S/C16H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(17)16(18)19/h2-14H2,1H3,(H,18,19),InChI=1S/C16H30O3/c1-4-5-6-7-9-12-15(18-2)13-10-8-11-14-16(17)19-3/h8,10,15H,4-7,9,11-14H2,1-3H3,InChI=1S/C16H30O3/c1-14(2)11-5-7-15(3,10-18)12(9-17)16(11,4)8-6-13(14)19/h11-13,17-19H,5-10H2,1-4H3,InChI=1S/C16H30O3/c1-3-4-5-6-7-8-9-11-16(13-17)12-10-14(2)15(18)19-16/h14,17H,3-13H2,1-2H3,InChI=1S/C16H30O3/c1-2-3-4-5-6-7-8-9-11-14(17)15-12-10-13-16(18)19-15/h14-15,17H,2-13H2,1H3,InChI=1S/C16H30O3/c1-13(2)11-15(5,18)7-8-16(6,12-14(3)4)19-10-9-17/h13-14,17-18H,9-12H2,1-6H3,InChI=1S/C16H30O3/c1-3-4-5-6-7-8-9-10-12-15(17)13-11-14-16(18)19-2/h3-14H2,1-2H3,InChI=1S/C16H30O3/c1-3-4-5-6-7-8-9-10-11-12-15(17)13-14-16(18)19-2/h3-14H2,1-2H3,InChI=1S/C16H30O3/c1-3-5-7-9-11-13-15(17)19-16(18)14-12-10-8-6-4-2/h3-14H2,1-2H3 270.21949482,270.21949482,270.21949482,270.21949482,270.21949482,270.21949482,270.21949482,270.21949482,270.21949482,270.21949482,270.21949482,270.21949482,270.21949482,270.21949482,270.21949482,270.21949482,270.21949482,270.21949482,270.21949482,270.21949482,270.21949482,270.21949482,270.21949482,270.21949482,270.21949482,270.21949482,270.21949482 CNP0277312,CNP0181497,CNP0407336,CNP0202361,CNP0191645,CNP0252269,CNP0421828,CNP0311471,CNP0179783,CNP0429905,CNP0225868,CNP0275063,CNP0177032,CNP0215052,CNP0197087,CNP0017694,CNP0214228,CNP0294262,CNP0287283,CNP0145487,CNP0073794,CNP0232624,CNP0234732,CNP0244117,CNP0289522,CNP0154558,CNP0366817 C16H30O3,C16H30O3,C16H30O3,C16H30O3,C16H30O3,C16H30O3,C16H30O3,C16H30O3,C16H30O3,C16H30O3,C16H30O3,C16H30O3,C16H30O3,C16H30O3,C16H30O3,C16H30O3,C16H30O3,C16H30O3,C16H30O3,C16H30O3,C16H30O3,C16H30O3,C16H30O3,C16H30O3,C16H30O3,C16H30O3,C16H30O3 nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Fatty Acyls,nan,nan O=C(O)CCCCCCCC=CCCCCCCO,O=C(O)CCCCCCCCCCCC=CCCO,O=C(O)CCCCCC=CCCCCCCCCO,O=C(O)CCCCCCC=CC(O)CCCCCC,O=C(O)CCCCCC=CC(O)CCCCCCC,O=C(O)CCCCCCCCCC(=O)CCCCC,O=C(O)CCCCCCCCC(=O)CCCCCC,O=C(O)CCCCCCCC(=O)CCCCCCC,O=C(O)C(OC)CCCC=CCCCCCC(C)C,O=C(O)C(OC)CCCC=CCCCCCCCC,O=C(OC)CC(C)CCC1C(O)(C)CCCC1(C)C,O=C(O)CCCCCCC(=O)CCCCCCCC,O=C(O)CCCCCC(=O)CCCCCCCCC,OCCC1C(O)(C)CCC2C(C)(CO)CCCC12C,O=C1OC(CCCCCCCCCC)CC1CCO,O=C(O)CCCC(=O)CCCCCCCCCCC,O=C(O)CCC(=O)CCCCCCCCCCCC,O=C(O)C(C)CC(=O)CCCCCCCCCCC,O=C(O)C(=O)CCCCCCCCCCCCCC,O=C(OC)CCC=CCC(OC)CCCCCCC,OCC1C(C)(CO)CCC2C(C)(C)C(O)CCC12C,O=C1OC(CO)(CCCCCCCCC)CCC1C,O=C1OC(CCC1)C(O)CCCCCCCCCC,OCCOC(C#CC(O)(C)CC(C)C)(C)CC(C)C,O=C(OC)CCCC(=O)CCCCCCCCCC,O=C(OC)CCC(=O)CCCCCCCCCCC,O=C(OC(=O)CCCCCCC)CCCCCCC 1089,1089,1089,1089,1089,1089,1089,1089,1089,1089,1089,1089,1089,1089,1089,1089,1089,1089,1089,1089,1089,1089,1089,1089,1089,1089,1089 1.0,0.9365210401578151,0.9950032902054271,0.8976591862215025,0.8769282451429614,0.7468588609942369,0.7417705451459894,0.7341954300460258,0.7220259430866268,0.7220259430866268,0.7396063437216195,0.6989266205876927,0.6969155403831018,0.6010876192631144,0.7272272180120323,0.6454425858545032,0.6447000716730767,0.6447000716730767,0.6363591566086407,0.6826568829341483,0.5711052139493609,0.6555036296172225,0.655979946182114,0.4517746284465472,0.6200396774760848,0.6075759591756584,0.701059746790048 1.0 InChI=1S/C4HCl3N2O2/c5-1-2(9(10)11)4(7)8-3(1)6/h8H 213.910360312 CNP0307675 C4HCl3N2O2 Allyl-type 1,3-dipolar organic compounds O=N(=O)C1=C(Cl)NC(Cl)=C1Cl 2019 1.0 1.0,0.9505945967944686,0.9473518346633734,0.9412999907518628,0.9363503895445788,0.9261373756428346,0.9195600254724902,0.8958192533401153,0.8943682521479702,0.8891608145659151,0.8825242764822504,0.8758941571612973,0.8428027692541661,0.8406440614780604,0.8383885094456047,0.8378357283315409,0.8210859533747443,0.8202726602917957,0.8156089655499412,0.8112324685796914,0.8092803396526125,0.8080890978835464,0.8075531994432587,0.8062175168000998,0.8047929578392675,0.8000808578431413,0.7987787667578193,0.7984092686857894,0.7976160209042089,0.7933798539048466,0.7882349686525714,0.7807030658066084,0.7743784702064053,0.7719488385259006,0.7656392427793935,0.7564882333678016,0.7564882333678016,0.7564882333678016,0.7564882333678016,0.7564803458514292,0.7497020456084461,0.7471316540849265,0.7434462427036942,0.7350346862901685,0.7301981249662334,0.7254416930033976,0.7235687634447032,0.7186335679890444,0.7174423435852892,0.7168575668871313,0.7138137310420235,0.7080850963316743,0.7025616038316369,0.7013989693366717,0.6989912662283896,0.6959305813881599,0.6833113156443448,0.670949840933897,0.6420029094795432,0.6323071729769235,0.6239918354075583,0.6079819043837181,0.5905214468820724,0.5882378873583908,0.5776028455748661,0.5772524516339993,0.5485715563728999,0.4437663829722995,0.3979216985428508,0.3880963830725039,0.3494532301384329,0.2627477178247084 InChI=1S/C13H20O2/c1-5-13(14)15-12-8-10(4)6-7-11(12)9(2)3/h1,9-12H,6-8H2,2-4H3,InChI=1S/C13H20O2/c1-4-6-7-8-9-10-11-13(5-2)15-12(3)14/h5-7,9-10,13H,2,4,8,11H2,1,3H3,InChI=1S/C13H20O2/c1-3-4-5-7-11-8-6-9-13(14)12(11)10-15-2/h6,8-9,14H,3-5,7,10H2,1-2H3,InChI=1S/C13H20O2/c1-9-12-7-11(6-10(12)8-15)13(9,2)4-3-5-14/h5,10-12,15H,1,3-4,6-8H2,2H3,InChI=1S/C13H20O2/c1-9-10-5-6-11(12(10)15-3)13(9,2)7-4-8-14/h8,10-12H,1,4-7H2,2-3H3,InChI=1S/C13H20O2/c1-9(14)10-8-11-12(2,3)6-5-7-13(11,4)15-10/h5,7-10,14H,6H2,1-4H3,InChI=1S/C13H20O2/c1-8(2)11-4-3-9-5-10(6-14)13(11)12(9)7-15/h5-6,8-9,11-13,15H,3-4,7H2,1-2H3,InChI=1S/C13H20O2/c1-4-5-6-7-11-8-12(14)10(2)13(9-11)15-3/h8-9,14H,4-7H2,1-3H3,InChI=1S/C13H20O2/c1-6-12(10(3)4)8-11(5)9-15-13(14)7-2/h6,8,12H,1,3,7,9H2,2,4-5H3,InChI=1S/C13H20O2/c1-3-4-6-10-13(15)11-8-5-7-9-12(2)14/h3-8,11-15H,1,9-10H2,2H3,InChI=1S/C13H20O2/c1-10(14)6-9-13(4)8-5-7-12(2,3)11(13)15/h5-6,8-10,14H,7H2,1-4H3,InChI=1S/C13H20O2/c1-11(2)6-5-7-12(3)9(11)8-10(14)13(12,4)15/h5,7-8,10,14-15H,6H2,1-4H3,InChI=1S/C13H20O2/c1-2-3-4-5-13(15)12-8-6-11(10-14)7-9-12/h6-9,13-15H,2-5,10H2,1H3,InChI=1S/C13H20O2/c1-8-10-7-9-5-4-6-12(8,2)11(9)13(10,14)15-3/h9-11,14H,1,4-7H2,2-3H3,InChI=1S/C13H20O2/c1-9-5-6-10-12(2,3)8-7-11(14)13(10,4)15-9/h7-10H,5-6H2,1-4H3,InChI=1S/C13H20O2/c1-5-6-7-8-13(15)10(3)9(2)12(14)11(13)4/h15H,4-8H2,1-3H3,InChI=1S/C13H20O2/c1-2-3-4-5-6-11-15-13-9-7-12(14)8-10-13/h7-10,14H,2-6,11H2,1H3,InChI=1S/C13H20O2/c1-6-7-8(2)13-10(4)12(14)9(3)11(5)15-13/h7,9,11H,6H2,1-5H3,InChI=1S/C13H20O2/c1-8-3-5-10-9(2)4-6-11(13(14)15)12(10)7-8/h9-12H,1,3-7H2,2H3,(H,14,15),InChI=1S/C13H20O2/c1-3-4-5-6-7-11-8-12(14)10-13(9-11)15-2/h8-10,14H,3-7H2,1-2H3,InChI=1S/C13H20O2/c1-4-9(2)11-5-7-12(8-6-11)13(15)10(3)14/h5-10,13-15H,4H2,1-3H3,InChI=1S/C13H20O2/c1-9-10(14)8-11-12(2,3)6-5-7-13(11,4)15-9/h5,7-10,14H,6H2,1-4H3,InChI=1S/C13H20O2/c1-9(14)5-6-11-10(2)12(15)7-8-13(11,3)4/h5-6,9,14H,7-8H2,1-4H3,InChI=1S/C13H20O2/c1-12(5-4-11(14)15-3)8-6-9-10(7-8)13(9,12)2/h8-10H,4-7H2,1-3H3,InChI=1S/C13H20O2/c1-3-10(2)13(15)12(14)9-11-7-5-4-6-8-11/h4-8,10,12-15H,3,9H2,1-2H3,InChI=1S/C13H20O2/c1-5-6-11(15)12-9(2)7-10(14)8-13(12,3)4/h5-6,10,14H,7-8H2,1-4H3,InChI=1S/C13H20O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h6-7,10,14H,5,8H2,1-4H3,InChI=1S/C13H20O2/c1-9-5-6-11-12(2,3)7-10(14)8-13(11,4)15-9/h6,9H,5,7-8H2,1-4H3,InChI=1S/C13H20O2/c1-5-6-11(15)12-9(2)10(14)7-8-13(12,3)4/h5-6,10,14H,7-8H2,1-4H3,InChI=1S/C13H20O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h5-7,10,12,14H,8H2,1-4H3,InChI=1S/C13H20O2/c1-3-4-5-6-7-11-12(14)8-10(2)9-13(11)15/h8-9,14-15H,3-7H2,1-2H3,InChI=1S/C13H20O2/c1-9-8-10-13(15-10)11(2,3)6-5-7-12(13,4)14-9/h5,7,9-10H,6,8H2,1-4H3,InChI=1S/C13H20O2/c1-10(2)6-5-7-11(3)13(10)9-8-12(4,14-11)15-13/h5,7H,6,8-9H2,1-4H3,InChI=1S/C13H20O2/c1-9(14)5-6-11-10(2)12(15)7-8-13(11,3)4/h5-8H2,1-4H3,InChI=1S/C13H20O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h7,12H,5-6,8H2,1-4H3,InChI=1S/C13H20O2/c1-9(14)5-6-11-10(2)12(15)7-8-13(11,3)4/h5-6,12,15H,7-8H2,1-4H3,InChI=1S/C13H20O2/c1-9-5-8-12(15)13(3,4)11(9)7-6-10(2)14/h6-7,12,15H,5,8H2,1-4H3,InChI=1S/C13H20O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h5-6,11,15H,7-8H2,1-4H3,InChI=1S/C13H20O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h10-11,14-15H,7-8H2,1-4H3,InChI=1S/C13H20O2/c1-9(2)11-7-8-13(4,15-11)12-6-5-10(3)14-12/h5-6,9,11H,7-8H2,1-4H3,InChI=1S/C13H20O2/c1-10(14)6-9-13-11(2,3)7-5-8-12(13,4)15-13/h6,9H,5,7-8H2,1-4H3,InChI=1S/C13H20O2/c1-3-5-7-11-12(14)8-10(6-4-2)9-13(11)15/h8-9,14-15H,3-7H2,1-2H3,InChI=1S/C13H20O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h5-7,11-12,15H,8H2,1-4H3,InChI=1S/C13H20O2/c1-9-4-6-12(2)7-5-10(14)8-11(12)13(9,3)15/h8-9,15H,4-7H2,1-3H3,InChI=1S/C13H20O2/c1-9-7-11(14)8-12(3,4)13(9)6-5-10(2)15-13/h5,9H,6-8H2,1-4H3,InChI=1S/C13H20O2/c1-5-13(14)15-12-8-11(9(2)3)7-6-10(12)4/h6,11-12H,2,5,7-8H2,1,3-4H3,InChI=1S/C13H20O2/c1-8(2)11-5-4-9(3)12-6-10(14)7-13(11,12)15/h6,8-9,11,15H,4-5,7H2,1-3H3,InChI=1S/C13H20O2/c1-8-12(15)5-4-11-6-10(9(2)14)7-13(8,11)3/h7-8,11-12,15H,4-6H2,1-3H3,InChI=1S/C13H20O2/c1-11(2)6-4-5-10-9-14-12(3)7-8-13(10,11)15-12/h5H,4,6-9H2,1-3H3,InChI=1S/C13H20O2/c1-12(2)7-8-9(12)4-5-13(3)11(15-13)6-10(8)14/h8-9,11H,4-7H2,1-3H3,InChI=1S/C13H20O2/c1-2-3-4-5-6-7-11-8-12(14)10-13(15)9-11/h8-10,14-15H,2-7H2,1H3,InChI=1S/C13H20O2/c1-9(2)12(6-5-11(4)14)13-7-10(3)8-15-13/h7-9,12H,5-6H2,1-4H3,InChI=1S/C13H20O2/c1-4-15-12(14)8-11-9-5-6-10(7-9)13(11,2)3/h8-10H,4-7H2,1-3H3,InChI=1S/C13H20O2/c1-8(2)11-5-4-9(3)13(15)7-10(14)6-12(11)13/h6,8-9,11,15H,4-5,7H2,1-3H3,InChI=1S/C13H20O2/c1-9(14)15-7-6-10-4-5-11-8-12(10)13(11,2)3/h4,11-12H,5-8H2,1-3H3,InChI=1S/C13H20O2/c1-5-10(14)15-12-9-7-6-8(2)11(12)13(9,3)4/h6,9,11-12H,5,7H2,1-4H3,InChI=1S/C13H20O2/c1-10(2)6-5-9(14)12(4)11(3)7-8-13(10,12)15-11/h5-8H2,1-4H3,InChI=1S/C13H20O2/c1-9(2)12-5-6-13(4,15-12)11-7-10(3)14-8-11/h7-9,12H,5-6H2,1-4H3,InChI=1S/C13H20O2/c1-3-4-5-6-7-8-9-10-11-12-13(14)15-2/h4-5,7-8,10-11H,3,6,9,12H2,1-2H3,InChI=1S/C13H20O2/c1-9-7-11(14)8-12(3,4)13(9)6-5-10(2)15-13/h7,10H,5-6,8H2,1-4H3,InChI=1S/C13H20O2/c14-11-9-4-3-5-10(11)13-7-2-1-6-12(13,8-9)15-13/h9-11,14H,1-8H2,InChI=1S/C13H20O2/c1-11(2)6-5-7-12(3)8(11)9(14)13(4)10(12)15-13/h8,10H,5-7H2,1-4H3,InChI=1S/C13H20O2/c1-13(2)10-4-3-9(7-10)11(13)8-12-14-5-6-15-12/h8-10,12H,3-7H2,1-2H3,InChI=1S/C13H20O2/c14-12-9-4-3-6-11(12)13(15)7-2-1-5-10(13)8-9/h9-11,15H,1-8H2,InChI=1S/C13H20O2/c1-3-10-14-12(2)15-11-9-13-7-5-4-6-8-13/h4-8,12H,3,9-11H2,1-2H3,InChI=1S/C9H16N6/c1-2-8-9(13-6(10)12-8)4-3-5-15(9)7(11)14-8/h2-5H2,1H3,(H2,11,14)(H3,10,12,13),InChI=1S/C13H20O2/c1-5-15-11(14)9-8-13(4)7-6-10(9)12(13,2)3/h8,10H,5-7H2,1-4H3,InChI=1S/C13H20O2/c1-10(2)6-5-7-12(14)9-13(15)8-11(3)4/h9-11,15H,6,8H2,1-4H3,InChI=1S/C13H20O2/c1-9-7-13(3,4)8-11(12(9)15)6-5-10(2)14/h5-6,9,11H,7-8H2,1-4H3,InChI=1S/C13H20O2/c1-10(2)8-13(15)9-11(3)6-5-7-12(4)14/h6,8H,5,7,9H2,1-4H3,InChI=1S/C13H20O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h5-6,9,12H,7-8H2,1-4H3,InChI=1S/C13H20O2/c1-10(2)13(8-6-12(4)15)7-5-11(3)9-14/h5-6,8-10,13H,7H2,1-4H3 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CNP0028008,CNP0306646,CNP0233198,CNP0273182,CNP0089552,CNP0273065,CNP0138974,CNP0343619,CNP0300645,CNP0308010,CNP0114795,CNP0040895,CNP0403107,CNP0095832,CNP0361370,CNP0428810,CNP0305639,CNP0316997,CNP0351150,CNP0218693,CNP0407109,CNP0129625,CNP0145961,CNP0171293,CNP0139946,CNP0178691,CNP0111409,CNP0239507,CNP0312260,CNP0167581,CNP0155444,CNP0215079,CNP0269169,CNP0347534,CNP0205660,CNP0130362,CNP0140238,CNP0199089,CNP0396277,CNP0359289,CNP0197012,CNP0108782,CNP0188717,CNP0207098,CNP0003420,CNP0145869,CNP0365023,CNP0293084,CNP0156797,CNP0104239,CNP0275449,CNP0173706,CNP0048639,CNP0184417,CNP0423822,CNP0123041,CNP0340681,CNP0174253,CNP0017601,CNP0282323,CNP0370971,CNP0343774,CNP0068469,CNP0362463,CNP0053733,CNP0434770,CNP0352084,CNP0340986,CNP0278462,CNP0179349,CNP0133015,CNP0358295 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CNP0226469,CNP0373498,CNP0354834,CNP0239827,CNP0072304,CNP0298361,CNP0178840,CNP0246154,CNP0436504,CNP0132862,CNP0354828,CNP0223112,CNP0087185,CNP0091976,CNP0363469,CNP0416003,CNP0132124,CNP0434993,CNP0360002,CNP0202421,CNP0434736,CNP0137691,CNP0283388,CNP0166022,CNP0354829,CNP0144654,CNP0236150,CNP0211894,CNP0369344,CNP0406094,CNP0072813,CNP0135241,CNP0321220,CNP0054838,CNP0145846,CNP0431210,CNP0284270,CNP0187262,CNP0115561,CNP0026924,CNP0239879 C15H28O4,C15H28O4,C15H28O4,C15H28O4,C15H28O4,C15H28O4,C15H28O4,C15H28O4,C15H28O4,C15H28O4,C15H28O4,C15H28O4,C15H28O4,C15H28O4,C15H28O4,C15H28O4,C15H28O4,C15H28O4,C15H28O4,C15H28O4,C15H28O4,C15H28O4,C15H28O4,C15H28O4,C15H28O4,C15H28O4,C15H28O4,C15H28O4,C15H28O4,C15H28O4,C15H28O4,C15H28O4,C15H28O4,C15H28O4,C15H28O4,C15H28O4,C15H28O4,C18H26NO+,C15H28O4,C18H26NO+,C15H28O4 nan,nan,nan,nan,nan,nan,Organooxygen compounds,nan,nan,nan,nan,Organooxygen compounds,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,Fatty Acyls,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan O=C1OC(CO)CC1C(O)CCCCCCC(C)C,OCC1OC(CCC1(O)C)C(O)(C)CCC=C(C)C,OCC(O)(C)C1CC(O)C(O)(C)C2CCC(C)C2C1,OCC1(O)CCC(O)C2(C)CCC(C(O)C12)C(C)C,OCC(O)(C)C1OC(C)(CC1)C2CCC(O)(C)C2C,O=C(OC)C1CCC(OC1(C)C)(C)C(O)(CC)CC,OC1C=C(C)C(O)CCC(O)C(O)C(C(C)C)C1C,OCC(O)(C)C1CCC2(C)CCCC(O)(C)C2C1O,O=C(OCCCC)C(C)C1OC(CC1)CC(O)CC,OCC=C(C)CCC=C(C)C(O)CC(O)C(O)(C)C,OC(CCC1(OC(C=C)(C)CCC1O)C)C(O)(C)C,OCC1C(O)(CO)CCC2C(C)(C)C(O)CCC12C,O=C(O)C(C)CCCC(O)(C)C1CCC(O)(C)C1C,OC1CC(O)(C)C2C(CCC2(C)C1O)CC(O)(C)C,O=C(O)CCCCCCCCCCC1OCCOC1,O=C(C)CCC(C=CC(O)(CO)CCCO)C(C)C,O=C(OC)C(=CC(C)CC(C)CC(O)(C)C(O)C)C,OCC=C(C)CCC(O)C1(OC(CC1)C(O)(C)C)C,OCC(O)(C)C1CCC(O)(C)C2C(O)CC(C)C2C1,OCC(O)(C)C1CCC(O)(C)C2CCC(O)(C)C2C1,OC1CCC2C(O)(C)CCC(O)(CC12C)C(O)(C)C,OC(CCC(O)(C=C)C)C1(OC(CC1)C(O)(C)C)C,OC1CC(O)(C)C2CCC(O)(C)C2CC1C(O)(C)C,OC1C(CCC2(C)CCCC(O)(C)C12O)C(O)(C)C,OCC(O)(C)C1CCC(O)(C)C2CC(O)C(C)C2C1,O=C(OC)CCCCCCCCCCCC(=O)OC,OC1CCC2(C)CCC(C(O)C2C1(O)C)C(O)(C)C,O=C(OCC)CCCCCCCCCC(=O)OCC,OC(C=C(C)CCC(O)C(O)(C)C)CC(O)(C=C)C,OC(CCC(=C)C1CCC(O)(C)C(O)C1)C(O)(C)C,OC1C(=CCC(C1)C(O)(C)CCC(O)C(O)(C)C)C,OC1C2C(CCC2(O)C)C(O)(C)CCC1(O)C(C)C,OC(CCC(O)(C=CCC(O)(C=C)C)C)C(O)(C)C,OC1CC(O)C2(C)CCC(C(O)C2C1C)C(O)(C)C,OC1CCC(O)(C)C2C(O)C(CCC12C)C(O)(C)C,OC1C(CC(O)C2(C)C(O)CCC(C)C12)C(O)(C)C,OCC1C2C(CCC(CO)(C2CO)C1(O)C)C(C)C,O=CC([NH3+])C1(C)C2C3C=CC4(CC(C)CC4C(=C)C3)C21,OC1CCC(O)(C)C2CC(O)(CCC12C)C(O)(C)C,O(C1=CC=C2C(=C1)C34CCCCC4C(C2)[NH+](C)CC3)C,OCC(=CCCC(O)(C)C(O)CCC(O)(C=C)C)C 1118,1118,1118,1118,1118,1118,1118,1118,1118,1118,1118,1118,1118,1118,1118,1118,1118,1118,1118,1118,1118,1118,1118,1118,1118,1118,1118,1118,1118,1118,1118,1118,1118,1118,1118,1118,1118,1118,1118,1118,1118 0.8968609905617,0.745293013023452,0.7764869362643108,0.7687762726859434,0.6886914786984026,0.7623008551394517,0.738900718586852,0.7431438026918207,0.7981821724837977,0.6570116847741317,0.6388986107524397,0.7260306431730945,0.9269039934048537,0.6803886427077114,0.7961453370390801,0.7195529712089626,0.683899313874323,0.6103695738305878,0.6302234957132488,0.6423254848115564,0.6419704524231171,0.5968018874595475,0.632744615275,0.6631010004760686,0.6367522567558112,1.0,0.6483588757126013,0.8883146544054843,0.5859706315765514,0.6007317211170834,0.6051654899075032,0.6000875381441916,0.5690675846283859,0.6364092446496149,0.6343254211926902,0.6255599056956452,0.5700044817354666,0.5073487290235659,0.6110398618227365,0.443858913919521,0.5554438040812116 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InChI=1S/C14H28O2/c1-3-4-5-6-7-8-9-10-11-13(2)12-14(15)16/h13H,3-12H2,1-2H3,(H,15,16),InChI=1S/C14H28O2/c1-4-5-6-7-8-9-12(2)10-11-13(3)14(15)16/h12-13H,4-11H2,1-3H3,(H,15,16),InChI=1S/C14H28O2/c1-3-10-13(2)11-8-6-4-5-7-9-12-14(15)16/h13H,3-12H2,1-2H3,(H,15,16),InChI=1S/C14H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h2-13H2,1H3,(H,15,16),InChI=1S/C14H28O2/c1-12(2)8-6-4-5-7-9-13(3)10-11-14(15)16/h12-13H,4-11H2,1-3H3,(H,15,16),InChI=1S/C14H28O2/c1-11(2)7-5-8-12(3)9-6-10-13(4)14(15)16/h11-13H,5-10H2,1-4H3,(H,15,16),InChI=1S/C14H28O2/c1-4-12(2)8-6-5-7-9-13(3)10-11-14(15)16/h12-13H,4-11H2,1-3H3,(H,15,16),InChI=1S/C14H28O2/c1-3-4-5-6-7-8-9-10-11-14-15-12-13(2)16-14/h13-14H,3-12H2,1-2H3,InChI=1S/C14H28O2/c1-6-10(2)7-11(3)8-12(4)9-13(5)14(15)16/h10-13H,6-9H2,1-5H3,(H,15,16),InChI=1S/C14H28O2/c1-12(2)8-7-10-13(3)9-5-6-11-14(15)16-4/h12-13H,5-11H2,1-4H3,InChI=1S/C14H28O2/c1-6-7-8-11(2)9-12(3)10-13(4)14(15)16-5/h11-13H,6-10H2,1-5H3,InChI=1S/C14H28O2/c1-4-5-6-7-8-9-10-11-12-13(2)14(15)16-3/h13H,4-12H2,1-3H3,InChI=1S/C14H28O2/c1-13(2)11-9-7-5-4-6-8-10-12-14(15)16-3/h13H,4-12H2,1-3H3,InChI=1S/C14H28O2/c1-3-4-5-6-7-8-9-10-11-12-13-14(15)16-2/h3-13H2,1-2H3,InChI=1S/C14H28O2/c1-3-5-6-7-8-9-10-11-12-13-14(15)16-4-2/h3-13H2,1-2H3,InChI=1S/C14H28O2/c1-5-6-7-9-12(2)10-8-11-13(3)14(15)16-4/h12-13H,5-11H2,1-4H3,InChI=1S/C14H28O2/c1-5-9-12(2)10-7-6-8-11-13(3)14(15)16-4/h12-13H,5-11H2,1-4H3,InChI=1S/C14H28O2/c1-3-5-7-9-13-10-11-14(16-13)15-12-8-6-4-2/h13-14H,3-12H2,1-2H3,InChI=1S/C14H28O2/c1-3-4-5-6-7-8-9-10-11-12-13-16-14(2)15/h3-13H2,1-2H3,InChI=1S/C14H28O2/c1-4-5-6-7-8-9-10-11-12-13(2)16-14(3)15/h13H,4-12H2,1-3H3,InChI=1S/C14H28O2/c1-3-5-6-7-8-9-10-11-12-13-16-14(15)4-2/h3-13H2,1-2H3,InChI=1S/C14H28O2/c1-3-5-6-7-8-9-10-11-13-16-14(15)12-4-2/h3-13H2,1-2H3,InChI=1S/C14H28O2/c1-4-5-6-7-8-9-10-11-13(2)12-14(15)16-3/h13H,4-12H2,1-3H3,InChI=1S/C14H28O2/c1-3-5-7-9-13-11-12-15-14(16-13)10-8-6-4-2/h13-14H,3-12H2,1-2H3,InChI=1S/C14H28O2/c1-5-7-12(2)8-6-9-13(3)10-11-14(15)16-4/h12-13H,5-11H2,1-4H3,InChI=1S/C14H28O2/c1-4-5-6-7-8-9-10-11-14(15)16-12-13(2)3/h13H,4-12H2,1-3H3,InChI=1S/C14H28O2/c1-12(2)9-7-5-6-8-10-14(15)16-11-13(3)4/h12-13H,5-11H2,1-4H3,InChI=1S/C14H28O2/c1-3-5-7-8-9-10-11-12-14(15)16-13-6-4-2/h3-13H2,1-2H3,InChI=1S/C14H28O2/c1-4-6-7-8-9-10-11-12-14(15)16-13(3)5-2/h13H,4-12H2,1-3H3,InChI=1S/C14H28O2/c1-3-5-7-9-11-13-16-14(15)12-10-8-6-4-2/h3-13H2,1-2H3,InChI=1S/C14H28O2/c1-5-12(3)10-8-7-9-11-13(4)16-14(15)6-2/h12-13H,5-11H2,1-4H3,InChI=1S/C14H28O2/c1-4-5-6-7-8-9-10-11-16-14(15)12-13(2)3/h13H,4-12H2,1-3H3,InChI=1S/C14H28O2/c1-4-6-7-8-9-10-11-12-16-14(15)13(3)5-2/h13H,4-12H2,1-3H3,InChI=1S/C14H28O2/c1-2-3-4-5-6-7-8-9-10-11-14(16)12-13-15/h15H,2-13H2,1H3,InChI=1S/C14H28O2/c1-4-13(2)11-9-7-5-6-8-10-12-14(15)16-3/h13H,4-12H2,1-3H3,InChI=1S/C14H28O2/c1-4-5-6-7-8-9-10-14(15)16-12-11-13(2)3/h13H,4-12H2,1-3H3,InChI=1S/C14H28O2/c1-6-11(2)10-12(3)8-7-9-13(4)14(15)16-5/h11-13H,6-10H2,1-5H3,InChI=1S/C14H28O2/c1-3-5-7-8-9-11-13-16-14(15)12-10-6-4-2/h3-13H2,1-2H3,InChI=1S/C14H28O2/c1-3-5-7-9-10-12-14(15)16-13-11-8-6-4-2/h3-13H2,1-2H3 228.208930136,228.208930136,228.208930136,228.208930136,228.208930136,228.208930136,228.208930136,228.208930136,228.208930136,228.208930136,228.208930136,228.208930136,228.208930136,228.208930136,228.208930136,228.208930136,228.208930136,228.208930136,228.208930136,228.208930136,228.208930136,228.208930136,228.208930136,228.208930136,228.208930136,228.208930136,228.208930136,228.208930136,228.208930136,228.208930136,228.208930136,228.208930136,228.208930136,228.208930136,228.208930136,228.208930136,228.208930136,228.208930136,228.208930136 CNP0273459,CNP0218041,CNP0227243,CNP0262703,CNP0359154,CNP0189761,CNP0313932,CNP0078137,CNP0346968,CNP0141781,CNP0169550,CNP0245672,CNP0027527,CNP0210866,CNP0263071,CNP0328765,CNP0126145,CNP0294670,CNP0114177,CNP0204455,CNP0236979,CNP0186393,CNP0308441,CNP0096224,CNP0433198,CNP0076649,CNP0134339,CNP0288450,CNP0297370,CNP0003070,CNP0241889,CNP0002721,CNP0326716,CNP0280181,CNP0309732,CNP0284530,CNP0126724,CNP0294728,CNP0359123 C14H28O2,C14H28O2,C14H28O2,C14H28O2,C14H28O2,C14H28O2,C14H28O2,C14H28O2,C14H28O2,C14H28O2,C14H28O2,C14H28O2,C14H28O2,C14H28O2,C14H28O2,C14H28O2,C14H28O2,C14H28O2,C14H28O2,C14H28O2,C14H28O2,C14H28O2,C14H28O2,C14H28O2,C14H28O2,C14H28O2,C14H28O2,C14H28O2,C14H28O2,C14H28O2,C14H28O2,C14H28O2,C14H28O2,C14H28O2,C14H28O2,C14H28O2,C14H28O2,C14H28O2,C14H28O2 Fatty Acyls,nan,nan,Fatty Acyls,nan,Fatty Acyls,nan,Dioxolanes,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Fatty Acyls,nan,nan,nan,nan O=C(O)CC(C)CCCCCCCCCC,O=C(O)C(C)CCC(C)CCCCCCC,O=C(O)CCCCCCCCC(C)CCC,O=C(O)CCCCCCCCCCCCC,O=C(O)CCC(C)CCCCCCC(C)C,O=C(O)C(C)CCCC(C)CCCC(C)C,O=C(O)CCC(C)CCCCCC(C)CC,O1CC(OC1CCCCCCCCCC)C,O=C(O)C(C)CC(C)CC(C)CC(C)CC,O=C(OC)CCCCC(C)CCCC(C)C,O=C(OC)C(C)CC(C)CC(C)CCCC,O=C(OC)C(C)CCCCCCCCCC,O=C(OC)CCCCCCCCCC(C)C,O=C(OC)CCCCCCCCCCCC,O=C(OCC)CCCCCCCCCCC,O=C(OC)C(C)CCCC(C)CCCCC,O=C(OC)C(C)CCCCCC(C)CCC,O(CCCCC)C1OC(CCCCC)CC1,O=C(OCCCCCCCCCCCC)C,O=C(OC(C)CCCCCCCCCC)C,O=C(OCCCCCCCCCCC)CC,O=C(OCCCCCCCCCC)CCC,O=C(OC)CC(C)CCCCCCCCC,O1CCC(OC1CCCCC)CCCCC,O=C(OC)CCC(C)CCCC(C)CCC,O=C(OCC(C)C)CCCCCCCCC,O=C(OCC(C)C)CCCCCCC(C)C,O=C(OCCCC)CCCCCCCCC,O=C(OC(C)CC)CCCCCCCCC,O=C(OCCCCCCC)CCCCCC,O=C(OC(C)CCCCCC(C)CC)CC,O=C(OCCCCCCCCC)CC(C)C,O=C(OCCCCCCCCC)C(C)CC,O=C(CCO)CCCCCCCCCCC,O=C(OC)CCCCCCCCC(C)CC,O=C(OCCC(C)C)CCCCCCCC,O=C(OC)C(C)CCCC(C)CC(C)CC,O=C(OCCCCCCCC)CCCCC,O=C(OCCCCCC)CCCCCCC 1309,1309,1309,1309,1309,1309,1309,1309,1309,1309,1309,1309,1309,1309,1309,1309,1309,1309,1309,1309,1309,1309,1309,1309,1309,1309,1309,1309,1309,1309,1309,1309,1309,1309,1309,1309,1309,1309,1309 0.8293849900279352,0.8285557199040623,0.8269127081927375,0.789350059105105,0.7772639511397418,0.7742018198667481,0.7697742137085596,0.7438888757226098,0.750530739206896,0.8612372179950045,0.8612372179950045,0.8612372179950045,0.8609566580175704,0.8609566580175704,0.9638622504367717,0.8559024109022157,0.8457605762368177,0.6880963044121213,0.9759064247799873,0.9759064247799873,0.9928529208724715,1.0,0.8416613725984591,0.6890257951329087,0.838274290587666,0.9594941000016344,0.9594941000016344,0.9751431494276496,0.9594941000016344,0.9749199910275704,0.9732770754759261,0.9811189005286091,0.9811189005286091,0.6810272884931764,0.8212022870721739,0.9578354329335841,0.815867479979385,0.9756049692779102,0.9622756057702854 1.0,0.9373879523114864,0.935138081611056,0.935128023130336,0.9341012415735346,0.8896800749228378,0.888032650074554,0.8848041576803443,0.878453299462715,0.8757416804449919,0.8521803562279676,0.8224874994775819,0.8141887884978869,0.8119212028998163,0.8087659449756311,0.8065640448476984,0.8026305692885228,0.7784916940570716,0.7545115679200678,0.7415239544552394,0.7380323546855599,0.7223934975639973,0.7165390889246066,0.6970514172632839,0.6783712330641142,0.6363860654745568,0.6198182593638598,0.5943426596057841,0.5410376287479777,0.4870547155729278,0.4577552627773164,0.4502547041912421,0.3777660206352272,0.3576124655140721 InChI=1S/C10H18O4/c1-9(12)14-10(13)7-5-3-2-4-6-8-11/h11H,2-8H2,1H3,InChI=1S/C10H18O4/c1-3-8(7-12)9(4-5-11)6-10(13)14-2/h3,9,11-12H,4-7H2,1-2H3,InChI=1S/C10H18O4/c1-7(2)8(10(12)14-4)5-6-9(11)13-3/h7-8H,5-6H2,1-4H3,InChI=1S/C10H18O4/c1-6(11)5-8-3-4-9(14-8)7(2)10(12)13/h6-9,11H,3-5H2,1-2H3,(H,12,13),InChI=1S/C10H18O4/c1-8(11)6-7-9(12)4-2-3-5-10(13)14/h2,4,8-9,11-12H,3,5-7H2,1H3,(H,13,14),InChI=1S/C10H18O4/c1-8(7-10(12)14-3)5-4-6-9(11)13-2/h8H,4-7H2,1-3H3,InChI=1S/C10H18O4/c1-13-9(11)7-5-3-4-6-8-10(12)14-2/h3-8H2,1-2H3,InChI=1S/C10H18O4/c1-3-7(11)9-5-4-8(14-9)6(2)10(12)13/h6-9,11H,3-5H2,1-2H3,(H,12,13),InChI=1S/C10H18O4/c1-6(11)5-8-3-4-9(12)7(2)10(13)14-8/h6-9,11-12H,3-5H2,1-2H3,InChI=1S/C10H18O4/c11-8-4-2-1-3-5-9(12)6-7-10(13)14/h6-7,9,11-12H,1-5,8H2,(H,13,14),InChI=1S/C10H18O4/c1-5(2)8-7(12)3-6(4-11)9(13)10(8)14/h3,5,7-14H,4H2,1-2H3,InChI=1S/C10H18O4/c1-7(11)2-3-8(12)6-9-4-5-10(13)14-9/h7-9,11-12H,2-6H2,1H3,InChI=1S/C10H18O4/c1-7(11)5-8(12)6-9-3-2-4-10(13)14-9/h7-9,11-12H,2-6H2,1H3,InChI=1S/C10H18O4/c1-2-3-4-5-7(11)10-8(12)6-9(13)14-10/h7-8,10-12H,2-6H2,1H3,InChI=1S/C10H18O4/c1-8(7-10(13)14)5-3-2-4-6-9(11)12/h8H,2-7H2,1H3,(H,11,12)(H,13,14),InChI=1S/C10H18O4/c1-6(11)5-8(12)3-4-9-7(2)10(13)14-9/h6-9,11-12H,3-5H2,1-2H3,InChI=1S/C10H18O4/c1-6-5-8(11)3-4-9(12)7(2)10(13)14-6/h6-9,11-12H,3-5H2,1-2H3,InChI=1S/C10H18O4/c1-5-6-3-8(11)10(2,13)7(6)4-14-9(5)12/h5-9,11-13H,3-4H2,1-2H3,InChI=1S/C10H18O4/c1-7-5-6-9(12)8(11)3-2-4-10(13)14-7/h7-9,11-12H,2-6H2,1H3,InChI=1S/C10H18O4/c1-7-3-2-4-10(14-7)9(12)8(5-11)6-13-10/h7-9,11-12H,2-6H2,1H3,InChI=1S/C10H18O4/c1-3-13-9(11)7-5-6-8-10(12)14-4-2/h3-8H2,1-2H3,InChI=1S/C10H18O4/c1-6(4-11)7-3-9(13)10(2,14)8(7)5-12/h7-9,11-14H,1,3-5H2,2H3,InChI=1S/C10H18O4/c1-14-10(13)8-6-4-2-3-5-7-9(11)12/h2-8H2,1H3,(H,11,12),InChI=1S/C10H18O4/c1-2-3-4-5-6-8(10(13)14)7-9(11)12/h8H,2-7H2,1H3,(H,11,12)(H,13,14),InChI=1S/C10H18O4/c1-7-2-4-8(5-3-7)10(14,6-11)9(12)13/h7-8,11,14H,2-6H2,1H3,(H,12,13),InChI=1S/C10H18O4/c1-7(6-9(12)13)4-5-8(11)10(2,3)14/h6,8,11,14H,4-5H2,1-3H3,(H,12,13),InChI=1S/C10H18O4/c1-12-8-4-7(6-11)5-9(13-2)10(8)14-3/h6-10H,4-5H2,1-3H3,InChI=1S/C10H18O4/c1-7-5-6-8(2,10(4,12)13-7)14-9(7,3)11/h11-12H,5-6H2,1-4H3,InChI=1S/C10H18O4/c1-2-3-4-12-9-5-8-10(14-9)7(11)6-13-8/h7-11H,2-6H2,1H3,InChI=1S/C11H14N4/c1-8(2)3-5-15-6-4-9(12)10-11(15)14-7-13-10/h3-4,6-7,12H,5H2,1-2H3,(H,13,14),InChI=1S/C10H18O4/c1-6(2)5-8(11)14-9(7(3)4)10(12)13/h6-7,9H,5H2,1-4H3,(H,12,13),InChI=1S/C13H15NO/c15-13(8-10-14-11-9-13)7-6-12-4-2-1-3-5-12/h1-5,14-15H,8-11H2/p+1,InChI=1S/C10H18O4/c1-3-5-7-13-9(11)10(12)14-8-6-4-2/h3-8H2,1-2H3,InChI=1S/C10H18O4/c1-4-6-9(11)13-8(3)14-10(12)7-5-2/h8H,4-7H2,1-3H3 202.120509056,202.120509056,202.120509056,202.120509056,202.120509056,202.120509056,202.120509056,202.120509056,202.120509056,202.120509056,202.120509056,202.120509056,202.120509056,202.120509056,202.120509056,202.120509056,202.120509056,202.120509056,202.120509056,202.120509056,202.120509056,202.120509056,202.120509056,202.120509056,202.120509056,202.120509056,202.120509056,202.120509056,202.120509056,202.121846448,202.120509056,202.12264055209,202.120509056,202.120509056 CNP0220022,CNP0350766,CNP0200197,CNP0353648,CNP0071825,CNP0190063,CNP0371182,CNP0326888,CNP0148281,CNP0251669,CNP0147258,CNP0347417,CNP0071827,CNP0232136,CNP0139369,CNP0121525,CNP0435046,CNP0210946,CNP0341522,CNP0284789,CNP0031190,CNP0226683,CNP0202412,CNP0253867,CNP0118615,CNP0259603,CNP0054426,CNP0365924,CNP0199486,CNP0211164,CNP0384862,CNP0402623,CNP0267112,CNP0425806 C10H18O4,C10H18O4,C10H18O4,C10H18O4,C10H18O4,C10H18O4,C10H18O4,C10H18O4,C10H18O4,C10H18O4,C10H18O4,C10H18O4,C10H18O4,C10H18O4,C10H18O4,C10H18O4,C10H18O4,C10H18O4,C10H18O4,C10H18O4,C10H18O4,C10H18O4,C10H18O4,C10H18O4,C10H18O4,C10H18O4,C10H18O4,C10H18O4,C10H18O4,C11H14N4,C10H18O4,C13H16NO+,C10H18O4,C10H18O4 nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,Dioxanes,nan,Imidazopyridines,nan,nan,nan,nan O=C(OC(=O)CCCCCCCO)C,O=C(OC)CC(C(=CC)CO)CCO,O=C(OC)CCC(C(=O)OC)C(C)C,O=C(O)C(C)C1OC(CC1)CC(O)C,O=C(O)CCC=CC(O)CCC(O)C,O=C(OC)CCCC(C)CC(=O)OC,O=C(OC)CCCCCCC(=O)OC,O=C(O)C(C)C1OC(CC1)C(O)CC,O=C1OC(CCC(O)C1C)CC(O)C,O=C(O)C=CC(O)CCCCCCO,OCC1=CC(O)C(C(O)C1O)C(C)C,O=C1OC(CC1)CC(O)CCC(O)C,O=C1OC(CCC1)CC(O)CC(O)C,O=C1OC(C(O)C1)C(O)CCCCC,O=C(O)CCCCCC(C)CC(=O)O,O=C1OC(CCC(O)CC(O)C)C1C,O=C1OC(C)CC(O)CCC(O)C1C,OC1OCC2C(CC(O)C2(O)C)C1C,O=C1OC(C)CCC(O)C(O)CCC1,OCC1COC2(OC(C)CCC2)C1O,O=C(OCC)CCCCC(=O)OCC,OCC(=C)C1CC(O)C(O)(C)C1CO,O=C(O)CCCCCCCC(=O)OC,O=C(O)CC(C(=O)O)CCCCCC,O=C(O)C(O)(CO)C1CCC(C)CC1,O=C(O)C=C(C)CCC(O)C(O)(C)C,O=CC1CC(OC)C(OC)C(OC)C1,OC1(OC2(C)CCC1(OC2(O)C)C)C,OC1COC2CC(OCCCC)OC12,N=C1C=CN(C=2N=CNC12)CC=C(C)C,O=C(O)C(OC(=O)CC(C)C)C(C)C,OC1(C#CC=2C=CC=CC2)CC[NH2+]CC1,O=C(OCCCC)C(=O)OCCCC,O=C(OC(OC(=O)CCC)C)CCC 617,617,617,617,617,617,617,617,617,617,617,617,617,617,617,617,617,617,617,617,617,617,617,617,617,617,617,617,617,617,617,617,617,617 0.7399211376729767,0.4661995739800395,0.6723279971821047,0.5569901445610751,0.4193201135809539,0.9600239535839041,1.0,0.5042621829012537,0.5572980458514905,0.41472906721978775,0.3935505777687181,0.5607126087855087,0.5547256943861926,0.5241161421232162,0.6772562115865762,0.5731444195868622,0.5690835902431686,0.4173611532190327,0.552907056073491,0.3973898782400875,0.5906274280692253,0.37983325797304296,0.9648522358887128,0.5743432029053489,0.5323315965241159,0.3565924116028275,0.4522395244131432,0.36017223402141435,0.3396761090002578,0.3021427838429031,0.3440721634151589,0.2964976202288673,0.3135366347134873,0.3103515988571821 1.0,0.835637030228144,0.8105362511615564,0.8059854695211819,0.7877520196627368,0.7780750600010548,0.7505329981614065,0.7402630761244212,0.7271083402852423,0.7116442040619874,0.68309846702775,0.6496078349387343,0.6367120725756013,0.5358235528572157,0.4264698275960883,0.4264698275960883 InChI=1S/C14H26O4/c1-9-7-10(15)8-14(2,3)11(9)5-6-12(16)13(17)18-4/h9-12,15-16H,5-8H2,1-4H3,InChI=1S/C14H26O4/c1-2-3-4-5-6-7-8-9-11-10-12(15)13(16)14(17)18-11/h11-13,15-16H,2-10H2,1H3,InChI=1S/C17H24NO/c1-11-8-12(2)16-13(3)15(11)10-19-17(16)14-6-5-7-18(4)9-14/h5-9,11,13,15-17H,10H2,1-4H3/q+1,InChI=1S/C14H26O4/c1-2-6-11(15)7-4-3-5-8-13-9-12(16)10-14(17)18-13/h11-13,15-16H,2-10H2,1H3,InChI=1S/C14H26O4/c1-2-3-4-5-6-7-8-12(16)13-11(9-15)10-18-14(13)17/h11-13,15-16H,2-10H2,1H3,InChI=1S/C14H26O4/c1-10(2)6-4-3-5-7-12(16)13-11(8-15)9-18-14(13)17/h10-13,15-16H,3-9H2,1-2H3,InChI=1S/C14H26O4/c1-3-10(2)6-4-5-7-12(16)13-11(8-15)9-18-14(13)17/h10-13,15-16H,3-9H2,1-2H3,InChI=1S/C14H26O4/c1-4-7-8-14(6-3)10-11(5-2)12(17-18-14)9-13(15)16/h11-12H,4-10H2,1-3H3,(H,15,16),InChI=1S/C14H26O4/c1-9(2)12-6-5-10(3)7-13(12)18-14(16)17-8-11(4)15/h9-13,15H,5-8H2,1-4H3,InChI=1S/C14H26O4/c1-8(2)9-4-7-14(18)10(15)5-6-13(3,17)12(16)11(9)14/h8-12,15-18H,4-7H2,1-3H3,InChI=1S/C14H26O4/c1-9(12(15)16-7)10-8-11(13(2,3)4)18-14(5,6)17-10/h9-11H,8H2,1-7H3,InChI=1S/C14H26O4/c1-17-13(15)11-9-7-5-3-4-6-8-10-12-14(16)18-2/h3-12H2,1-2H3,InChI=1S/C17H23NO/c1-18-9-8-17-7-3-2-4-14(17)16(18)10-12-5-6-13(19)11-15(12)17/h5-6,11,14,16,19H,2-4,7-10H2,1H3/p+1,InChI=1S/C14H26O4/c1-3-17-13(15)11-9-7-5-6-8-10-12-14(16)18-4-2/h3-12H2,1-2H3,InChI=1S/C14H26O4/c1-3-5-11-17-13(15)9-7-8-10-14(16)18-12-6-4-2/h3-12H2,1-2H3,InChI=1S/C14H26O4/c1-11(2)9-17-13(15)7-5-6-8-14(16)18-10-12(3)4/h11-12H,5-10H2,1-4H3 258.183109312,258.183109312,258.18524080809,258.183109312,258.183109312,258.183109312,258.183109312,258.183109312,258.183109312,258.183109312,258.183109312,258.183109312,258.18524080809,258.183109312,258.183109312,258.183109312 CNP0304146,CNP0236260,CNP0320517,CNP0145059,CNP0430105,CNP0309708,CNP0291570,CNP0077923,CNP0166855,CNP0113357,CNP0338038,CNP0167373,CNP0079990,CNP0293960,CNP0050189,CNP0401449 C14H26O4,C14H26O4,C17H24NO+,C14H26O4,C14H26O4,C14H26O4,C14H26O4,C14H26O4,C14H26O4,C14H26O4,C14H26O4,C14H26O4,C17H24NO+,C14H26O4,C14H26O4,C14H26O4 nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Fatty Acyls,nan,nan,nan,nan O=C(OC)C(O)CCC1C(C)CC(O)CC1(C)C,O=C1OC(CCCCCCCCC)CC(O)C1O,O1CC2C(C=C(C)C(C1C3=CC=C[N+](=C3)C)C2C)C,O=C1OC(CCCCCC(O)CCC)CC(O)C1,O=C1OCC(CO)C1C(O)CCCCCCCC,O=C1OCC(CO)C1C(O)CCCCCC(C)C,O=C1OCC(CO)C1C(O)CCCCC(C)CC,O=C(O)CC1OOC(CC)(CCCC)CC1CC,O=C(OCC(O)C)OC1CC(C)CCC1C(C)C,OC1CCC(O)(C)C(O)C2C(CCC12O)C(C)C,O=C(OC)C(C)C1OC(OC(C1)C(C)(C)C)(C)C,O=C(OC)CCCCCCCCCCC(=O)OC,OC1=CC=C2C(=C1)C34CCCCC4C(C2)[NH+](C)CC3,O=C(OCC)CCCCCCCCC(=O)OCC,O=C(OCCCC)CCCCC(=O)OCCCC,O=C(OCC(C)C)CCCCC(=O)OCC(C)C 1058,1058,1058,1058,1058,1058,1058,1058,1058,1058,1058,1058,1058,1058,1058,1058 0.9332581487281563,0.5535948413686557,0.3733128058503507,0.6210271829458882,0.6099808377787926,0.6079485805036878,0.6021644750096196,0.41005116052603907,0.44192108540026653,0.4037855222132286,0.4507167855875795,1.0,0.3331878938722687,0.8549895156722417,0.5635619513061848,0.5828892355104537 1.0,0.938070284812898,0.9120804639920448,0.9118186585974228,0.8930884254761448,0.8890502196762603,0.8883573618153976,0.8880602714696384,0.8838953501501905,0.8582012717191452,0.8364663001414662,0.8270525015147783,0.8011088975900361,0.7914967532126638,0.7870576817694518,0.7665937769538227,0.7526162608957306,0.7371849318924916,0.7044603844102251,0.6671995483476869,0.6226060515145423,0.6028260696145665,0.5982513356070727,0.5950969455812714,0.5819091047827815,0.5483821595197651,0.3817727046927843,0.3042314930823327 InChI=1S/C11H20O4/c1-2-7-3-4-9-11(14,6-7)8(12)5-10(13)15-9/h7-10,12-14H,2-6H2,1H3,InChI=1S/C11H20O4/c1-2-3-4-5-6-9(11(14)15)7-8-10(12)13/h9H,2-8H2,1H3,(H,12,13)(H,14,15),InChI=1S/C11H20O4/c1-2-3-4-5-10(13)9-6-8(7-12)15-11(9)14/h8-10,12-13H,2-7H2,1H3,InChI=1S/C11H20O4/c1-7(2)3-4-10(13)9-5-8(6-12)15-11(9)14/h7-10,12-13H,3-6H2,1-2H3,InChI=1S/C11H20O4/c1-3-8(12)6-9-4-5-10(15-9)7(2)11(13)14/h7-10,12H,3-6H2,1-2H3,(H,13,14),InChI=1S/C11H20O4/c1-3-4-5-6-9(12)7-10(15-2)8-11(13)14/h8-9,12H,3-7H2,1-2H3,(H,13,14),InChI=1S/C11H20O4/c1-14-10(12)8-6-4-3-5-7-9-11(13)15-2/h3-9H2,1-2H3,InChI=1S/C11H20O4/c1-2-15-11(14)9-7-5-3-4-6-8-10(12)13/h2-9H2,1H3,(H,12,13),InChI=1S/C11H20O4/c1-3-8(12)6-9-4-5-10(13)7(2)11(14)15-9/h7-10,12-13H,3-6H2,1-2H3,InChI=1S/C11H20O4/c1-2-3-4-5-9(13)10-8(6-12)7-15-11(10)14/h8-10,12-13H,2-7H2,1H3,InChI=1S/C11H20O4/c1-7(2)3-4-9(13)10-8(5-12)6-15-11(10)14/h7-10,12-13H,3-6H2,1-2H3,InChI=1S/C11H20O4/c1-2-9(12)10-6-8(7-15-10)4-3-5-11(13)14/h8-10,12H,2-7H2,1H3,(H,13,14),InChI=1S/C11H20O4/c1-4-14-9(12)7-11(13)5-6-15-10(2,3)8-11/h13H,4-8H2,1-3H3,InChI=1S/C11H20O4/c1-5(2)8-7(11(14)15)4-6(3)9(12)10(8)13/h5-10,12-13H,4H2,1-3H3,(H,14,15),InChI=1S/C11H20O4/c1-2-9(13)10-6-7-5-8(3-4-12)14-11(7)15-10/h7-13H,2-6H2,1H3,InChI=1S/C11H20O4/c1-3-4-8-6-9(13)11(14)10(15-8)5-7(2)12/h8-11,13-14H,3-6H2,1-2H3,InChI=1S/C11H20O4/c1-8-6-9(14)15-11(8,3)10(2,7-13)4-5-12/h8,12-13H,4-7H2,1-3H3,InChI=1S/C11H20O4/c1-5-6(2)8(12)11(4)9(13)7(3)10(14)15-11/h6-9,12-13H,5H2,1-4H3,InChI=1S/C11H20O4/c1-4-14-10(12)5-6-11(13)15-8-7-9(2)3/h9H,4-8H2,1-3H3,InChI=1S/C11H20O4/c1-3-11(14)10(8-12)6-4-5-7-15-9(2)13/h5,7,10-12,14H,3-4,6,8H2,1-2H3,InChI=1S/C11H20O4/c1-7(12)6-9-4-5-10(15-9)8(2)11(13)14-3/h7-10,12H,4-6H2,1-3H3,InChI=1S/C11H20O4/c1-2-9(13)10-5-8-7(3-4-12)6-14-11(8)15-10/h7-13H,2-6H2,1H3,InChI=1S/C11H20O4/c1-7(9(3)13)4-5-10(14)11(15)8(2)6-12/h7,9,11-13,15H,2,4-6H2,1,3H3,InChI=1S/C11H20O4/c1-3-8(12)6-9(13)4-5-10-7(2)11(14)15-10/h7-10,12-13H,3-6H2,1-2H3,InChI=1S/C11H20O4/c12-10(13)8-6-4-2-1-3-5-7-9-11(14)15/h1-9H2,(H,12,13)(H,14,15),InChI=1S/C11H20O4/c1-7(9(3)13)4-5-10(14)11(15)8(2)6-12/h5,7,9,11-15H,2,4,6H2,1,3H3,InChI=1S/C11H20O4/c1-4-6-8-14-11(13)9(3)15-10(12)7-5-2/h9H,4-8H2,1-3H3,InChI=1S/C11H20O4/c1-10(2,3)14-8(12)7-9(13)15-11(4,5)6/h7H2,1-6H3 216.13615912,216.13615912,216.13615912,216.13615912,216.13615912,216.13615912,216.13615912,216.13615912,216.13615912,216.13615912,216.13615912,216.13615912,216.13615912,216.13615912,216.13615912,216.13615912,216.13615912,216.13615912,216.13615912,216.13615912,216.13615912,216.13615912,216.13615912,216.13615912,216.13615912,216.13615912,216.13615912,216.13615912 CNP0197820,CNP0087070,CNP0087258,CNP0122116,CNP0141293,CNP0117038,CNP0189349,CNP0155089,CNP0208171,CNP0316277,CNP0377383,CNP0163162,CNP0367591,CNP0328756,CNP0249063,CNP0258901,CNP0110341,CNP0242414,CNP0376827,CNP0395608,CNP0190787,CNP0368019,CNP0110338,CNP0246150,CNP0292095,CNP0340407,CNP0196051,CNP0255762 C11H20O4,C11H20O4,C11H20O4,C11H20O4,C11H20O4,C11H20O4,C11H20O4,C11H20O4,C11H20O4,C11H20O4,C11H20O4,C11H20O4,C11H20O4,C11H20O4,C11H20O4,C11H20O4,C11H20O4,C11H20O4,C11H20O4,C11H20O4,C11H20O4,C11H20O4,C11H20O4,C11H20O4,C11H20O4,C11H20O4,C11H20O4,C11H20O4 nan,nan,nan,nan,nan,nan,nan,nan,Lactones,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan OC1OC2CCC(CC)CC2(O)C(O)C1,O=C(O)CCC(C(=O)O)CCCCCC,O=C1OC(CO)CC1C(O)CCCCC,O=C1OC(CO)CC1C(O)CCC(C)C,O=C(O)C(C)C1OC(CC1)CC(O)CC,O=C(O)C=C(OC)CC(O)CCCCC,O=C(OC)CCCCCCCC(=O)OC,O=C(O)CCCCCCCC(=O)OCC,O=C1OC(CCC(O)C1C)CC(O)CC,O=C1OCC(CO)C1C(O)CCCCC,O=C1OCC(CO)C1C(O)CCC(C)C,O=C(O)CCCC1COC(C1)C(O)CC,O=C(OCC)CC1(O)CCOC(C)(C)C1,O=C(O)C1CC(C)C(O)C(O)C1C(C)C,OCCC1OC2OC(CC2C1)C(O)CC,O=C(C)CC1OC(CCC)CC(O)C1O,O=C1OC(C)(C(C)C1)C(C)(CO)CCO,O=C1OC(C)(C(O)C1C)C(O)C(C)CC,O=C(OCC)CCC(=O)OCCC(C)C,O=C(OC=CCCC(CO)C(O)CC)C,O=C(OC)C(C)C1OC(CC1)CC(O)C,OCCC1COC2OC(CC21)C(O)CC,O=C(CCC(C)C(O)C)C(O)C(=C)CO,O=C1OC(CCC(O)CC(O)CC)C1C,O=C(O)CCCCCCCCCC(=O)O,OC(=CCC(C)C(O)C)C(O)C(=C)CO,O=C(OC(C(=O)OCCCC)C)CCC,O=C(OC(C)(C)C)CC(=O)OC(C)(C)C 715,715,715,715,715,715,715,715,715,715,715,715,715,715,715,715,715,715,715,715,715,715,715,715,715,715,715,715 0.44635561670506513,0.6594395336679615,0.5350647487222174,0.5350126022690639,0.5909494039731736,0.41777215803020085,1.0,0.8719392540024208,0.5806437174457953,0.5812781949859588,0.5769490188098619,0.6070237819100494,0.5083070891406047,0.5250014728826706,0.3914920520709388,0.4719159280505661,0.5044937905111226,0.5068714653013537,0.39202708694150795,0.3554188587917709,0.554563666926768,0.3594085340400992,0.4145514459289983,0.5608998176208079,0.6774461091739535,0.312513444249023,0.30694358284404677,0.28195489314985955 1.0 InChI=1S/C12H22O4/c1-15-11(13)9-7-5-3-4-6-8-10-12(14)16-2/h3-10H2,1-2H3 CCMSLIB00003136549 Fatty Acyls COC(=O)CCCCCCCCC(=O)OC 849 1.0 1.0,0.8185071505249992,0.7838708763459877,0.7748267722567074,0.772606842341387,0.7620632188351723,0.7453412676130655,0.7294020938995078,0.7289435964442211,0.7285233390969978,0.7256608523827186,0.7166893932798608,0.7138569895284044,0.7121952267238397,0.7082439900961114,0.7054149111335504,0.6830429073505204,0.6663660112549962,0.6651902018490058,0.659695699698281,0.6531796173880553,0.6404803653859223,0.6173109751960841,0.553936555499159,0.5224038703526799,0.4653281559244452,0.4548211313941662,0.3372416782324646 InChI=1S/C13H24O4/c1-9-7-13(16,17)8-11(2,3)10(9)5-6-12(4,14)15/h7,10,14-17H,5-6,8H2,1-4H3,InChI=1S/C13H24O4/c1-4-5-10(14)8(2)11-6-7-12(17-11)9(3)13(15)16/h8-12,14H,4-7H2,1-3H3,(H,15,16),InChI=1S/C13H24O4/c1-4-10(14)8-11-6-7-12(17-11)9(3)13(15)16-5-2/h9-12,14H,4-8H2,1-3H3,InChI=1S/C13H24O4/c1-5-16-12(15)9(2)11(14)10-6-7-17-13(3,4)8-10/h9-11,14H,5-8H2,1-4H3,InChI=1S/C13H24O4/c1-11(14)8-6-4-3-5-7-9-12(15)10-13(16)17-2/h12,15H,3-10H2,1-2H3,InChI=1S/C13H24O4/c1-9(2)5-3-4-6-12(15)11-7-10(8-14)17-13(11)16/h9-12,14-15H,3-8H2,1-2H3,InChI=1S/C13H24O4/c1-8(14)10(16)5-11-12(2,3)6-9(15)7-13(11,4)17/h5,8-10,14-17H,6-7H2,1-4H3,InChI=1S/C13H24O4/c1-2-3-4-5-6-7-11(15)12-10(8-14)9-17-13(12)16/h10-12,14-15H,2-9H2,1H3,InChI=1S/C13H24O4/c1-8(14)5-6-9-12(2,3)10(15)7-11(16)13(9,4)17/h5-6,8-11,14-17H,7H2,1-4H3,InChI=1S/C13H24O4/c1-3-6-11(14)7-4-8-12(15)9-5-10-13(16)17-2/h4,8,11-12,14-15H,3,5-7,9-10H2,1-2H3,InChI=1S/C13H24O4/c1-11(14)7-4-3-5-8-12(15)9-6-10-13(16)17-2/h6,10-12,14-15H,3-5,7-9H2,1-2H3,InChI=1S/C13H24O4/c1-9(2)6-4-5-7-10(14)12-11(16-3)8-17-13(12)15/h9-12,14H,4-8H2,1-3H3,InChI=1S/C13H24O4/c1-9(2)5-3-4-6-11(15)12-10(7-14)8-17-13(12)16/h9-12,14-15H,3-8H2,1-2H3,InChI=1S/C13H24O4/c1-16-12(14)10-8-6-4-3-5-7-9-11-13(15)17-2/h3-11H2,1-2H3,InChI=1S/C13H24O4/c1-2-3-4-5-6-8-11(13(16)17)9-7-10-12(14)15/h11H,2-10H2,1H3,(H,14,15)(H,16,17),InChI=1S/C13H24O4/c1-8(14)5-6-13(17)9(2)11(16)10(15)7-12(13,3)4/h5-6,8-11,14-17H,7H2,1-4H3,InChI=1S/C13H24O4/c1-9(2)11-5-4-10(3)8-12(11)17-13(15)16-7-6-14/h9-12,14H,4-8H2,1-3H3,InChI=1S/C13H24O4/c1-17-13(16)11-9-7-5-3-2-4-6-8-10-12(14)15/h2-11H2,1H3,(H,14,15),InChI=1S/C13H24O4/c1-11(2)9(10(14)16-6)7-8-13(5,17-11)12(3,4)15/h9,15H,7-8H2,1-6H3,InChI=1S/C13H24O4/c1-8(15)4-5-10-9(2)11(16)6-12(17)13(10,3)7-14/h4-5,8-12,14-17H,6-7H2,1-3H3,InChI=1S/C13H24O4/c1-3-4-5-6-7-8-9-11(13(16)17)10(2)12(14)15/h10-11H,3-9H2,1-2H3,(H,14,15)(H,16,17),InChI=1S/C13H24O4/c1-5-7(2)12(15)11-10(6-14)8(3)9(4)17-13(11)16/h7-11,13-14,16H,5-6H2,1-4H3,InChI=1S/C13H24O4/c1-3-16-12(14)10-8-6-5-7-9-11-13(15)17-4-2/h3-11H2,1-2H3,InChI=1S/C13H24O4/c1-9(14)5-6-13(17)11(2,3)7-10(15)8-12(13,4)16/h5-6,9-10,14-17H,7-8H2,1-4H3,InChI=1S/C13H24O4/c1-4-5-6-8-13(17-12(3)15)9-7-10-16-11(2)14/h13H,4-10H2,1-3H3,InChI=1S/C14H20N4/c1-10(2)8-18-7-5-11(9-18)13-16-12-4-3-6-15-14(12)17-13/h3-4,6,10-11H,5,7-9H2,1-2H3,(H,15,16,17),InChI=1S/C13H24O4/c1-5-8(3)10(12(14)15)7-11(13(16)17)9(4)6-2/h8-11H,5-7H2,1-4H3,(H,14,15)(H,16,17),InChI=1S/C13H24O4/c1-6-10(4)16-12(14)8-9(3)13(15)17-11(5)7-2/h9-11H,6-8H2,1-5H3 244.167459248,244.167459248,244.167459248,244.167459248,244.167459248,244.167459248,244.167459248,244.167459248,244.167459248,244.167459248,244.167459248,244.167459248,244.167459248,244.167459248,244.167459248,244.167459248,244.167459248,244.167459248,244.167459248,244.167459248,244.167459248,244.167459248,244.167459248,244.167459248,244.167459248,244.16879664,244.167459248,244.167459248 CNP0103338,CNP0131196,CNP0352000,CNP0191183,CNP0281589,CNP0247654,CNP0103276,CNP0169634,CNP0249497,CNP0102423,CNP0436213,CNP0339550,CNP0198454,CNP0276425,CNP0004933,CNP0261615,CNP0293651,CNP0162114,CNP0191221,CNP0223028,CNP0179461,CNP0083932,CNP0174241,CNP0382213,CNP0388536,CNP0422768,CNP0277444,CNP0076707 C13H24O4,C13H24O4,C13H24O4,C13H24O4,C13H24O4,C13H24O4,C13H24O4,C13H24O4,C13H24O4,C13H24O4,C13H24O4,C13H24O4,C13H24O4,C13H24O4,C13H24O4,C13H24O4,C13H24O4,C13H24O4,C13H24O4,C13H24O4,C13H24O4,C13H24O4,C13H24O4,C13H24O4,C13H24O4,C14H20N4,C13H24O4,C13H24O4 nan,nan,nan,nan,Fatty Acyls,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Fatty Acyls,nan,nan,nan,nan,nan,nan,nan,nan,nan,Fatty Acyls OC1(O)C=C(C)C(CCC(O)(O)C)C(C)(C)C1,O=C(O)C(C)C1OC(CC1)C(C)C(O)CCC,O=C(OCC)C(C)C1OC(CC1)CC(O)CC,O=C(OCC)C(C)C(O)C1CCOC(C)(C)C1,O=C(OC)CC(O)CCCCCCCC(=O)C,O=C1OC(CO)CC1C(O)CCCCC(C)C,OC(C=C1C(O)(C)CC(O)CC1(C)C)C(O)C,O=C1OCC(CO)C1C(O)CCCCCCC,OC(C=CC1C(O)(C)C(O)CC(O)C1(C)C)C,O=C(OC)CCCC(O)C=CCC(O)CCC,O=C(OC)C=CCC(O)CCCCCC(O)C,O=C1OCC(OC)C1C(O)CCCCC(C)C,O=C1OCC(CO)C1C(O)CCCCC(C)C,O=C(OC)CCCCCCCCCC(=O)OC,O=C(O)CCCC(C(=O)O)CCCCCCC,OC(C=CC1(O)C(C)C(O)C(O)CC1(C)C)C,O=C(OCCO)OC1CC(C)CCC1C(C)C,O=C(O)CCCCCCCCCCC(=O)OC,O=C(OC)C1CCC(OC1(C)C)(C)C(O)(C)C,OCC1(C)C(O)CC(O)C(C)C1C=CC(O)C,O=C(O)C(C)C(C(=O)O)CCCCCCCC,O=C(C(C)CC)C1C(O)OC(C)C(C)C1CO,O=C(OCC)CCCCCCCC(=O)OCC,OC(C=CC1(O)C(O)(C)CC(O)CC1(C)C)C,O=C(OCCCC(OC(=O)C)CCCCC)C,N1=CC=CC=2NC(=NC12)C3CN(CC3)CC(C)C,O=C(O)C(CC(C(=O)O)C(C)CC)C(C)CC,O=C(OC(C)CC)CC(C(=O)OC(C)CC)C 953,953,953,953,953,953,953,953,953,953,953,953,953,953,953,953,953,953,953,953,953,953,953,953,953,953,953,953 0.39281996166041244,0.643187418140428,0.6113908429635032,0.6249510648823062,0.9563243908832437,0.5200436791055958,0.3327332933575399,0.5890913960355475,0.3367768484395578,0.4425353250906422,0.3615582131506515,0.4659020655026648,0.5862693313724977,1.0,0.69316096800982,0.3322096564315734,0.4074060988959976,0.9916801453099063,0.48465517009485043,0.32884784183670884,0.6667289476117675,0.4485805772686429,0.888381200442721,0.30589903345856323,0.5063136285672504,0.2639784785789746,0.6313192098910674,0.31648780394052617 1.0,0.9523711054668998,0.9523711054668998,0.9523711054668998,0.8022663077538326,0.7979871295825565,0.7926413364214917,0.7720307114674435,0.7281975144489596,0.7265180960564975,0.7259194060796004,0.7245903423925303,0.6963298110938279,0.6937747550449321,0.6504921076068549,0.6237198702277607,0.6204366418640174,0.6159425914578304,0.6131402070738023,0.6089067040907586,0.6061053257680774,0.5827315016483048,0.5636999905832173,0.5237205174847783,0.5072525462738983,0.499967663585213,0.4987524034264543,0.4987524034264543,0.4987524034264543,0.4970397017698134,0.4867314378828614,0.4789939133348556,0.4789210613065705,0.4784836203714879,0.4422934458163784,0.4321750255120272,0.4045348495380862,0.4045348495380862,0.3979580990110754,0.3892927753401593,0.3892927753401593,0.3634401057096384,0.3593422032784945,0.3473371633782611,0.3227594015326877,0.2692803824616152 InChI=1S/C13H24O2/c1-2-3-4-5-6-7-8-9-10-11-12-13(14)15/h11-12H,2-10H2,1H3,(H,14,15),InChI=1S/C13H24O2/c1-3-4-5-6-7-8-9-10-12(2)11-13(14)15/h8-9,12H,3-7,10-11H2,1-2H3,(H,14,15),InChI=1S/C13H24O2/c1-2-3-4-5-6-7-11-10-12(11)8-9-13(14)15/h11-12H,2-10H2,1H3,(H,14,15),InChI=1S/C13H24O2/c1-2-3-4-5-7-11-10-12(11)8-6-9-13(14)15/h11-12H,2-10H2,1H3,(H,14,15),InChI=1S/C13H24O2/c1-3-4-5-6-7-8-9-10-11-12-13(14)15-2/h4-5H,3,6-12H2,1-2H3,InChI=1S/C13H24O2/c1-3-4-5-6-7-8-9-10-11-12-13(14)15-2/h11-12H,3-10H2,1-2H3,InChI=1S/C13H24O2/c1-12(2)10-8-6-4-3-5-7-9-11-13(14)15/h9,11-12H,3-8,10H2,1-2H3,(H,14,15),InChI=1S/C13H24O2/c1-12(8-4-10-14)6-3-7-13(2)9-5-11-15/h6,9,14-15H,3-5,7-8,10-11H2,1-2H3,InChI=1S/C13H24O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h7,10-12,14-15H,5-6,8H2,1-4H3,InChI=1S/C13H24O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h10-11,14-15H,5-8H2,1-4H3,InChI=1S/C13H24O2/c1-9-5-8-13(15-9)10(2)11(14)6-7-12(13,3)4/h9-11,14H,5-8H2,1-4H3,InChI=1S/C13H24O2/c1-9-5-8-12(15)13(3,4)11(9)7-6-10(2)14/h10,12,14-15H,5-8H2,1-4H3,InChI=1S/C13H24O2/c1-10(2)12(7-6-11(3)14)8-9-13(4,5)15/h8-10,12,15H,6-7H2,1-5H3,InChI=1S/C13H24O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h5-6,9-12,14-15H,7-8H2,1-4H3,InChI=1S/C13H24O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h9,11-12,15H,5-8H2,1-4H3,InChI=1S/C13H24O2/c1-3-4-5-6-7-8-9-10-11-12-15-13(2)14/h5-6H,3-4,7-12H2,1-2H3,InChI=1S/C13H24O2/c1-2-3-4-5-6-7-8-9-10-11-12-15-13-14/h3-4,13H,2,5-12H2,1H3,InChI=1S/C13H24O2/c1-4-7-8-9-10-11-12-13(14-5-2)15-6-3/h7-8,11-13H,4-6,9-10H2,1-3H3,InChI=1S/C13H24O2/c1-4-5-6-7-8-9-12(2)10-11-15-13(3)14/h8-9,12H,4-7,10-11H2,1-3H3,InChI=1S/C13H24O2/c1-3-4-5-6-7-8-9-10-11-12-15-13(2)14/h3-4H,5-12H2,1-2H3,InChI=1S/C13H24O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h9-10,12,14H,5-8H2,1-4H3,InChI=1S/C13H24O2/c1-15-13(14)9-7-5-3-2-4-6-8-12-10-11-12/h12H,2-11H2,1H3,InChI=1S/C13H24O2/c1-3-4-5-6-7-8-9-10-11-12-15-13(2)14/h3H,1,4-12H2,2H3,InChI=1S/C13H24O2/c1-5-13(3,4)11-8-6-7-9-12(11)15-10(2)14/h11-12H,5-9H2,1-4H3,InChI=1S/C13H24O2/c1-4-5-6-7-8-9-10-13(11(2)14)12(3)15/h14H,4-10H2,1-3H3,InChI=1S/C13H24O2/c1-12-10-8-6-4-2-3-5-7-9-11-13(14)15-12/h12H,2-11H2,1H3,InChI=1S/C13H24O2/c1-2-3-4-5-6-7-9-12-10-8-11-13(14)15-12/h12H,2-11H2,1H3,InChI=1S/C13H24O2/c1-3-11(2)7-5-4-6-8-12-9-10-13(14)15-12/h11-12H,3-10H2,1-2H3,InChI=1S/C13H24O2/c1-3-11(2)7-4-5-8-12-9-6-10-13(14)15-12/h11-12H,3-10H2,1-2H3,InChI=1S/C13H24O2/c1-2-3-7-12-8-6-10-13(15-12)9-4-5-11-14-13/h12H,2-11H2,1H3,InChI=1S/C13H24O2/c1-3-11(2)7-6-9-12-8-4-5-10-13(14)15-12/h11-12H,3-10H2,1-2H3,InChI=1S/C13H24O2/c1-4-5-6-7-12(14)11-8-9-15-13(2,3)10-11/h11H,4-10H2,1-3H3,InChI=1S/C13H24O2/c1-3-11-7-5-6-9-13(14-11)10-8-12(4-2)15-13/h11-12H,3-10H2,1-2H3,InChI=1S/C13H24O2/c14-13-11-9-7-5-3-1-2-4-6-8-10-12-15-13/h1-12H2,InChI=1S/C13H24O2/c1-10-6-9-13(15-10)11(2,3)7-5-8-12(13,4)14/h10,14H,5-9H2,1-4H3,InChI=1S/C13H24O2/c1-3-5-6-7-8-9-10-11-12-13(14)15-4-2/h3H,1,4-12H2,2H3,InChI=1S/C13H24O2/c1-3-6-12-8-5-10-13(15-12)9-4-7-11(2)14-13/h11-12H,3-10H2,1-2H3,InChI=1S/C13H24O2/c1-3-6-12-7-5-9-13(15-12)10-8-11(4-2)14-13/h11-12H,3-10H2,1-2H3,InChI=1S/C13H24O2/c14-12-10-8-6-4-2-1-3-5-7-9-11-13-15/h12-13H,1-11H2,InChI=1S/C13H24O2/c1-5-13(14)15-10-9-12(4)8-6-7-11(2)3/h12H,2,5-10H2,1,3-4H3,InChI=1S/C13H24O2/c1-5-13(14)15-10-9-12(4)8-6-7-11(2)3/h7,12H,5-6,8-10H2,1-4H3,InChI=1S/C13H24O2/c1-10(2)6-8-13(4,5)12-14-9-7-11(3)15-12/h6,11-12H,7-9H2,1-5H3,InChI=1S/C13H24O2/c1-5-13(14)15-12-8-10(4)6-7-11(12)9(2)3/h9-12H,5-8H2,1-4H3,InChI=1S/C13H24O2/c1-4-6-7-12(14)11-8-9-15-13(3,5-2)10-11/h11H,4-10H2,1-3H3,InChI=1S/C13H24O2/c1-3-5-11-7-9-13(14-11)10-8-12(15-13)6-4-2/h11-12H,3-10H2,1-2H3,InChI=1S/C13H24O2/c1-5-8-9-10-12(7-3)15-13(14)11(4)6-2/h6,12H,5,7-10H2,1-4H3 212.177630008,212.177630008,212.177630008,212.177630008,212.177630008,212.177630008,212.177630008,212.177630008,212.177630008,212.177630008,212.177630008,212.177630008,212.177630008,212.177630008,212.177630008,212.177630008,212.177630008,212.177630008,212.177630008,212.177630008,212.177630008,212.177630008,212.177630008,212.177630008,212.177630008,212.177630008,212.177630008,212.177630008,212.177630008,212.177630008,212.177630008,212.177630008,212.177630008,212.177630008,212.177630008,212.177630008,212.177630008,212.177630008,212.177630008,212.177630008,212.177630008,212.177630008,212.177630008,212.177630008,212.177630008,212.177630008 CNP0334789,CNP0071919,CNP0253160,CNP0431634,CNP0086356,CNP0281832,CNP0304027,CNP0433175,CNP0284875,CNP0276435,CNP0111153,CNP0298535,CNP0219177,CNP0326272,CNP0240637,CNP0162411,CNP0311687,CNP0314817,CNP0345239,CNP0308487,CNP0188150,CNP0418126,CNP0003547,CNP0003347,CNP0345206,CNP0233115,CNP0174932,CNP0271081,CNP0351135,CNP0141835,CNP0157041,CNP0362822,CNP0183166,CNP0407259,CNP0202515,CNP0247664,CNP0146437,CNP0333346,CNP0157180,CNP0185867,CNP0196713,CNP0066189,CNP0083181,CNP0362479,CNP0274890,CNP0002798 C13H24O2,C13H24O2,C13H24O2,C13H24O2,C13H24O2,C13H24O2,C13H24O2,C13H24O2,C13H24O2,C13H24O2,C13H24O2,C13H24O2,C13H24O2,C13H24O2,C13H24O2,C13H24O2,C13H24O2,C13H24O2,C13H24O2,C13H24O2,C13H24O2,C13H24O2,C13H24O2,C13H24O2,C13H24O2,C13H24O2,C13H24O2,C13H24O2,C13H24O2,C13H24O2,C13H24O2,C13H24O2,C13H24O2,C13H24O2,C13H24O2,C13H24O2,C13H24O2,C13H24O2,C13H24O2,C13H24O2,C13H24O2,C13H24O2,C13H24O2,C13H24O2,C13H24O2,C13H24O2 nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,Tetrahydrofurans,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Lactones,nan,nan,nan,nan,Oxepanes,Macrolides and analogues,nan,nan,nan,nan,nan,nan,nan,nan,nan,Oxanes,nan,nan O=C(O)C=CCCCCCCCCCC,O=C(O)CC(C)CC=CCCCCCC,O=C(O)CCC1CC1CCCCCCC,O=C(O)CCCC1CC1CCCCCC,O=C(OC)CCCCCCCC=CCC,O=C(OC)C=CCCCCCCCCC,O=C(O)C=CCCCCCCCC(C)C,OCCC=C(C)CCC=C(C)CCCO,OC1C=C(C)C(CCC(O)C)C(C)(C)C1,OC(C)CCC1=C(C)CC(O)CC1(C)C,OC1CCC(C)(C)C2(OC(C)CC2)C1C,OC(C)CCC1=C(C)CCC(O)C1(C)C,O=C(C)CCC(C=CC(O)(C)C)C(C)C,OC(C=CC1C(C)CC(O)CC1(C)C)C,O=C(C)CCC1C(C)CC(O)CC1(C)C,O=C(OCCCCCCC=CCCC)C,O=COCCCCCCCCC=CCC,O(CC)C(OCC)C=CCCC=CCC,O=C(OCCC(C=CCCCCC)C)C,O=C(OCCCCCCCCC=CC)C,O=C1CC(C)C(CCC(O)C)C(C)(C)C1,O=C(OC)CCCCCCCCC1CC1,O=C(OCCCCCCCCCC=C)C,O=C(OC1CCCCC1C(C)(C)CC)C,O=C(C(=C(O)C)CCCCCCCC)C,O=C1OC(C)CCCCCCCCCC1,O=C1OC(CCC1)CCCCCCCC,O=C1OC(CC1)CCCCCC(C)CC,O=C1OC(CCC1)CCCCC(C)CC,O1CCCCC12OC(CCCC)CCC2,O=C1OC(CCCC1)CCCC(C)CC,O=C(CCCCC)C1CCOC(C)(C)C1,O1C(CC)CCCCC12OC(CC)CC2,O=C1OCCCCCCCCCCCC1,OC1(C)CCCC(C)(C)C21OC(C)CC2,O=C(OCC)CCCCCCCCC=C,O1C(C)CCCC12OC(CCC)CCC2,O1C(CC)CCC12OC(CCC)CCC2,O=CCCCCCCCCCCCC=O,O=C(OCCC(C)CCCC(=C)C)CC,O=C(OCCC(C)CCC=C(C)C)CC,O1CCC(OC1C(C)(C)CC=C(C)C)C,O=C(OC1CC(C)CCC1C(C)C)CC,O=C(CCCC)C1CCOC(C)(CC)C1,O1C(CCC)CCC12OC(CCC)CC2,O=C(OC(CC)CCCCC)C(=CC)C 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392.29265976,392.29265976,392.29265976,392.29265976,392.29265976,392.29265976,392.29265976,392.29265976,392.29265976,392.29265976,392.289974392,392.284593612,392.29265976,392.29265976,392.29265976,392.29265976,392.29265976,392.29265976,392.29265976,392.29265976,392.29265976,392.29265976,392.29265976,392.29265976,392.29265976,392.29265976,392.29265976,392.29265976,392.29265976,392.29265976,392.29265976,392.29265976,392.29265976,392.29265976,392.29265976,392.29265976,392.29265976 CNP0162855,CNP0211380,CNP0285354,CNP0244296,CNP0396506,CNP0278606,CNP0207816,CNP0163621,CNP0161594,CNP0173604,CNP0428211,CNP0422278,CNP0398086,CNP0433792,CNP0206620,CNP0085000,CNP0384876,CNP0048359,CNP0389401,CNP0266275,CNP0158047,CNP0227019,CNP0290581,CNP0436208,CNP0434075,CNP0294037,CNP0195717,CNP0179915,CNP0300022,CNP0251773,CNP0211873,CNP0220683,CNP0249564,CNP0273966,CNP0283276,CNP0135089,CNP0272192 C24H40O4,C24H40O4,C24H40O4,C24H40O4,C24H40O4,C24H40O4,C24H40O4,C24H40O4,C24H40O4,C24H40O4,C20H36N6O2,C25H41ClO,C24H40O4,C24H40O4,C24H40O4,C24H40O4,C24H40O4,C24H40O4,C24H40O4,C24H40O4,C24H40O4,C24H40O4,C24H40O4,C24H40O4,C24H40O4,C24H40O4,C24H40O4,C24H40O4,C24H40O4,C24H40O4,C24H40O4,C24H40O4,C24H40O4,C24H40O4,C24H40O4,C24H40O4,C24H40O4 nan,nan,Phenol esters,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Steroids and steroid derivatives,nan O=C(OCCCCCCCCCCCCCC(C)CC)C=1C=CC=C(O)C1O,O=C1C=C(OC)C(=O)C(=C1O)CCCCCCCCCCCCCCCCC,O=C(OC=1C(OC)=CC(O)=CC1CCCCCCCCCCCCCCC)C,O=C(C1=C(O)CCC(O)C1=O)CCCCCCCCCC=CCCCCCC,O=C(C=1C(=O)CCC(O)C1O)CCCCCCCCCC=CCCCCCC,O=C(O)C=1C(O)=CC(O)=CC1CCCCCCCCCCCCCCCCC,O=CC=1OC(=CC1)COC(=O)CCCCCCCCCCCCCCCCC,O=C(C1=C(O)CCC(O)C1=O)CCCCCCCC=CCCCCCCCC,O=C(C1=C(O)CCC(O)C1=O)CCCCCCCCC=CCCCCCCC,O=C(CCCCCCCC=CCCCCCCCC)C1C(=O)CCC(O)C1=O,O=C(OCCCCNC(=N)N)C1=C2N(C(=N)NC1CCCCCCC)CCC2,ClC12C=CC3C4CCC(C(C)CCCC(C)C)C4CCC3C2CCC(O)C1,O=C(CCC1=CC=C(OC)C(OC)=C1)CC(O)CCCCCCCCCCC,O=C(OC=C(CC)CCCC)C1CCCCC1C(=O)OCC(=CC)CCCC,O=CC(=CCC1C(=C)C(O)CC2C(C)(C)CCCC12C)CC(OCC)OCC,O=C(O)CCC(C)C1CCC2C3C(O)CC4CCCCC4(C)C3CC(O)C12C,O=C(OC(C=C)(C)CCC1C(OC(=O)C)(C)CCC2C(C)(C)CCCC12C)C,O=C(OCC=C(COC(=O)C)CCC=C(C)CCC1C(C)CCCC1(C)C)C,O=C(O)C(C)C1OOC(C)(CCC=C(C)CCC2=C(C)CCCC2(C)C)CC1,O=C(O)C(C)C1OOC(C)(CC1)CCC2(C)C(C)CCC3(C(=C)CCCC32)C,O=C(O)C(C)C1OOC(C)(CC1)CCC2(C3=CCCC(C)(C)C3CCC2C)C,O=C(O)CC(C)CCC1(C)C(C(=O)C(OCC(C)C)C2(C(=CCCC21)C)C)C,O=C(O)C(C)C1OOC(C)(CCC2=C(C)CCC3C2(C)CCCC3(C)C)CC1,O=C(O)C(C)C1OOC(C)(CC1)CCC2(C)C(C)CCC3(C(=CCCC32)C)C,O=C(O)C(C)C1OOC(C)(CC1)CCC2C(=CCC3C(C)(C)CCCC23C)C,O=C(OCC1=CCC2C(C)(C)CCCC2(C)C1CCC(C)CCOC(=O)C)C,O=C(OCCC(COC(=O)C)CCC1C(=CCC2C(C)(C)CCCC12C)C)C,O=C(O)C(C)C1OOC(C)(CCC=C(C)CCC=C(C)CCC=C(C)C)CC1,O=C(OC)CC1(OOC(C)(CCCCCCCCC=CC=CC=CCC)C1)C,O=C(OCCC(C)CCC1C(=CCC2C(C)(C)C(OC(=O)C)CCC12C)C)C,O=C1OC(=C(C(O)=C1CCCC)CCCC)C(C(=O)CCCCC)CCCC,O=C(OCCC(C)CCC1C(=CCC2C(C)(C)CC(OC(=O)C)CC12C)C)C,OCC(O)C1(C=CC2C(CCC3C2CCC4C(C)(CO)CC(O)CC34C)C1)C,O=C(OCC1=CCCC2C1(C)CCC(C)C2(C)CCC(C)CCOC(=O)C)C,OC1CCC2(C)C(C1)CC(O)C3C4CCC(C(C)C5OC5C)C4(C)C(O)CC32,O=C(C)C1CCC2(C)C1C(O)CC3C4(C)CCC(O)C(C)(C)C4C(O)CC32C,OC1CCC2C3CCC4C5CCC(C5C(O)CC4C3CC(O)C2C1)C(O)(C)C 1534,1534,1534,1534,1534,1534,1534,1534,1534,1534,1534,1534,1534,1534,1534,1534,1534,1534,1534,1534,1534,1534,1534,1534,1534,1534,1534,1534,1534,1534,1534,1534,1534,1534,1534,1534,1534 1.0,0.8093187160269497,0.909851199774318,0.7874218856495198,0.7883887056536172,0.9160438375954694,0.8056175747506622,0.7675265936383686,0.7591657183938596,0.7553714236971374,0.6768037831012722,0.6679270836861024,0.9247256987847317,0.6708905434889332,0.6420602461872488,0.6212441588617361,0.6901833816449803,0.6412839062589376,0.6021051912503697,0.5968089595300669,0.5917044880428529,0.630182962107631,0.5878266221641876,0.5891135431001427,0.5883079797963452,0.6464466507444679,0.6588295547283792,0.5859676704356811,0.5939872209042444,0.650638871256405,0.596014352976725,0.629111641215806,0.5458632671124188,0.5910222951552139,0.5715371434664192,0.5374081544084915,0.5250382713385268 1.0 InChI=1S/C25H42O3/c1-8-9-10-11-12-13-16-28-22(26)15-14-19-17-20(24(2,3)4)23(27)21(18-19)25(5,6)7/h17-18,27H,8-16H2,1-7H3 CCMSLIB00005774243 Fatty Acyls CCCCCCCCOC(=O)CCC1=CC(=C(O)C(=C1)C(C)(C)C)C(C)(C)C 1632 1.0 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C14H24N2O5,C19H24O3,C17H22N3O2+,C14H24N2O5,C14H24N2O5,C19H24O3,C19H24O3,C19H24O3,C19H24O3,C19H24O3,C19H24O3,C14H24N2O5,C19H24O3,C19H24O3,C19H24O3,C19H24O3,C19H24O3,C19H24O3,C19H24O3,C19H24O3,C15H20N6O,C19H24O3,C19H24O3,C19H24O3,C19H24O3,C19H24O3,C19H24O3,C19H24O3,C19H24O3,C19H24O3,C19H24O3,C19H24O3,C19H24O3,C19H24O3,C19H24O3,C19H24O3,C19H24O3,C19H24O3,C19H24O3,C19H24O3,C19H24O3,C19H24O3,C19H24O3,C19H24O3,C19H24O3,C19H24O3,C19H24O3,C19H24O3,C19H24O3,C19H24O3,C19H24O3,C19H24O3,C19H24O3,C19H24O3,C19H24O3,C18H24N2S,C19H24O3,C19H24O3,C19H24O3,C19H24O3,C19H24O3,C14H24N2O5,C14H24N2O5,C19H24O3,C19H24O3,C19H24O3,C19H24O3,C19H24O3,C19H24O3,C19H24O3,C19H24O3,C19H24O3,C19H24O3,C19H24O3,C19H24O3,C19H24O3,C19H24O3,C19H24O3,C19H24O3,C19H24O3,C19H24O3,C19H24O3,C19H24O3,C19H24O3,C19H24O3,C14H24N2O5,C19H24O3,C19H24O3,C19H24O3,C19H24O3,C19H24O3,C19H24O3,C19H24O3,C19H24O3,C17H22N3O2+,C19H24O3 nan,nan,Quinuclidines,nan,nan,nan,nan,nan,Phenol ethers,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Dibenzylbutane lignans,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Steroids and steroid derivatives,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan 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CNP0293056,CNP0163971,CNP0225437,CNP0118847,CNP0112706,CNP0135028,CNP0150288,CNP0228144,CNP0253248,CNP0260700,CNP0266522,CNP0261925,CNP0244758,CNP0270248,CNP0256858,CNP0121114,CNP0408275,CNP0345447,CNP0237643,CNP0340764,CNP0121155,CNP0358004,CNP0335467,CNP0133327,CNP0344986,CNP0060089,CNP0229628,CNP0352263,CNP0136329,CNP0376699,CNP0109309,CNP0117176,CNP0379419,CNP0061097,CNP0255231,CNP0326086,CNP0354893,CNP0038150,CNP0222582,CNP0410518,CNP0024569,CNP0024736,CNP0201153,CNP0410920,CNP0066489,CNP0012008,CNP0051862,CNP0098877,CNP0234974,CNP0071282,CNP0026405,CNP0022663,CNP0267740,CNP0073008,CNP0115224,CNP0189046,CNP0373958,CNP0089024,CNP0347272,CNP0018639,CNP0295822,CNP0048083,CNP0132632,CNP0375134,CNP0349607,CNP0412493,CNP0411332,CNP0122658,CNP0045795,CNP0256358,CNP0312800,CNP0027392,CNP0056117,CNP0109388,CNP0201888 C22H32O8,C22H32O8,C22H32O8,C22H32O8,C22H32O8,C22H32O8,C22H32O8,C22H32O8,C22H32O8,C22H32O8,C22H32O8,C21H32N2O5S,C22H32O8,C22H32O8,C22H32O8,C22H32O8,C22H32O8,C22H32O8,C22H32O8,C22H32O8,C23H28N4O4,C22H32O8,C21H32N2O5S,C23H33ClO5,C23H28N4O4,C21H27F3N4O2,C22H32O8,C22H32O8,C22H32O8,C23H28N4O4,C22H32O8,C22H32O8,C22H32O8,C23H28N4O4,C25H30NO5+,C22H33O6P-2,C23H33ClO5,C23H28N4O4,C23H28N4O4,C23H28N4O4,C25H30NO5+,C25H30NO5+,C25H30NO5+,C25H30NO5+,C25H30NO5+,C23H28N4O4,C25H30NO5+,C25H30NO5+,C21H32N2O5S,C25H30NO5+,C25H30NO5+,C25H30NO5+,C25H30NO5-,C22H33ClN2O4,C23H28N4O4,C23H28N4O4,C25H30NO5+,C25H30NO5+,C23H28N4O4,C23H28N4O4,C25H30NO5+,C25H30NO5+,C23H28N4O4,C23H28N4O4,C23H28N4O4,C23H28N4O4,C23H28N4O4,C23H28N4O4,C23H28N4O4,C23H33ClO5,C23H28N4O4,C23H28N4O4,C23H28N4O4,C23H28N4O4,C21H32N2O5S nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,Naphthothiazoles,nan,nan,nan,Prenol lipids,nan,nan,Lactones,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Carboxylic acids and derivatives,nan,nan,nan,nan,nan,nan,Prenol lipids,Piperidines,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Fatty Acyls,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan 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506.3243538119999,506.314457824,506.314457824,506.314457824,506.3243538119999,506.324353812,506.324353812,506.321668444,506.3243538119999,506.314457824,506.324353812,506.3243538119999,506.3243538119999,506.3243538119999,506.324353812,506.314457824,506.32569120400007,506.314457824,506.314457824,506.3243538119999,506.3243538119999,506.3243538119999,506.314457824,506.3243538119999,506.3243538119999,506.3243538119999,506.3243538119999,506.3243538119999,506.3243538119999,506.324353812,506.3243538119999,506.3243538119999,506.3243538119999 CNP0107662,CNP0218948,CNP0215700,CNP0283001,CNP0104459,CNP0156950,CNP0432125,CNP0216551,CNP0227328,CNP0400140,CNP0325254,CNP0191061,CNP0155287,CNP0257091,CNP0165142,CNP0039312,CNP0289419,CNP0004446,CNP0283892,CNP0121702,CNP0264155,CNP0091408,CNP0386036,CNP0228464,CNP0184201,CNP0422774,CNP0228099,CNP0252382,CNP0203324,CNP0290279,CNP0320813,CNP0241348,CNP0046440 C29H46O7,C31H42N2O4,C31H42N2O4,C31H42N2O4,C29H46O7,C29H46O7,C29H46O7,C25H42N6O5,C29H46O7,C31H42N2O4,C29H46O7,C29H46O7,C29H46O7,C29H46O7,C29H46O7,C31H42N2O4,C30H42N4O3,C31H42N2O4,C31H42N2O4,C29H46O7,C29H46O7,C29H46O7,C31H42N2O4,C29H46O7,C29H46O7,C29H46O7,C29H46O7,C29H46O7,C29H46O7,C29H46O7,C29H46O7,C29H46O7,C29H46O7 nan,Diazanaphthalenes,nan,nan,nan,nan,nan,nan,nan,nan,Steroids and steroid derivatives,nan,nan,nan,Macrolides and analogues,nan,nan,nan,nan,Prenol lipids,Steroids and steroid derivatives,nan,nan,nan,Steroids and steroid derivatives,nan,nan,nan,nan,nan,nan,nan,nan 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534.345757952,534.3556539399999,534.35565394,534.3556539399999,534.35565394,534.3556539399999,534.345757952,534.3556539399999,534.3556539399999,534.3556539399999,534.3556539399999,534.3556539399999,534.35565394,534.3556539399999,534.3556539399999,534.3556539399999,534.3556539399999,534.3556539399999,534.35778543609,534.361014092 CNP0331072,CNP0398663,CNP0125213,CNP0159897,CNP0430518,CNP0435122,CNP0255349,CNP0415626,CNP0249930,CNP0343430,CNP0106678,CNP0183916,CNP0427736,CNP0088997,CNP0279146,CNP0085096,CNP0290426,CNP0120773,CNP0240874,CNP0090929 C33H46N2O4,C31H50O7,C31H50O7,C31H50O7,C31H50O7,C31H50O7,C33H46N2O4,C31H50O7,C31H50O7,C31H50O7,C31H50O7,C31H50O7,C31H50O7,C31H50O7,C31H50O7,C31H50O7,C31H50O7,C31H50O7,C34H48NO4+,C37H46N2O nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan 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490.329439192,490.3294391919999,490.3294391919999,490.329439192,490.329439192,490.3294391919999,490.3294391919999,490.329439192,490.329439192,490.3294391919999,490.329439192,490.3294391919999,490.329439192,490.3294391919999,490.329439192,490.329439192,490.330776584,490.3294391919999,490.329439192,490.329439192,490.329439192,490.3294391919999,490.3294391919999,490.3294391919999,490.330776584,490.3294391919999,490.329439192,490.329439192,490.329439192,490.329439192,490.329439192 CNP0356224,CNP0206416,CNP0169885,CNP0234792,CNP0267258,CNP0106913,CNP0391998,CNP0299366,CNP0168363,CNP0327766,CNP0163783,CNP0222945,CNP0196794,CNP0248280,CNP0355626,CNP0301903,CNP0199748,CNP0264195,CNP0097849,CNP0170152,CNP0188865,CNP0291343,CNP0120864,CNP0171629,CNP0291382,CNP0106748,CNP0172462,CNP0260054,CNP0253756,CNP0273890,CNP0358319 C29H46O6,C29H46O6,C29H46O6,C29H46O6,C29H46O6,C29H46O6,C29H46O6,C29H46O6,C29H46O6,C29H46O6,C29H46O6,C29H46O6,C29H46O6,C29H46O6,C29H46O6,C29H46O6,C30H42N4O2,C29H46O6,C29H46O6,C29H46O6,C29H46O6,C29H46O6,C29H46O6,C29H46O6,C30H42N4O2,C29H46O6,C29H46O6,C29H46O6,C29H46O6,C29H46O6,C29H46O6 nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Steroids and steroid derivatives,nan,nan,nan,nan,Steroids and steroid derivatives,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan 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1305,1305,1305,1305,1305,1305,1305,1305,1305,1305,1305,1305,1305,1305,1305,1305,1305,1305,1305,1305,1305,1305,1305,1305,1305,1305,1305,1305,1305,1305,1305 1.0,0.946879101724138,0.962901536171824,0.9388688649692369,0.6069766216897823,0.7127843831527287,0.7303164598170778,0.8815782207585388,0.8084790604914353,0.6590300313243799,0.6397438140925235,0.592691575342331,0.6362997903610451,0.6362177933826915,0.626962862358576,0.6163877647038366,0.38645305792258083,0.5006644278114001,0.40158060038810967,0.4779312613218076,0.5485254134048095,0.44510921902804246,0.4882602411721608,0.3534687696353927,0.29921287263017565,0.5336636391149356,0.6616830207860768,0.565329389804636,0.6323707289264273,0.5070459145799231,0.4051648512825998 1.0,0.8183432580067284,0.8104803804735395,0.6765508251702719,0.6415692458052273,0.6158676777904287,0.6156307468770262,0.6154431984076645,0.5913290991429351,0.563500262728242,0.5291481529940952,0.4967283812874231,0.4139160652758233,0.4130560634318374,0.2833983253783573,0.0181793347964194 InChI=1S/C34H56O8/c1-9-28(36)25(7)31(39)23(5)18-24(6)33-26(8)30(38)20(2)14-15-27(35)13-11-10-12-21(3)32-22(4)16-17-34(40,42-32)19-29(37)41-33/h12,14-16,20,23-27,30-33,35,38-40H,9-11,13,17-19H2,1-8H3,InChI=1S/C34H56O8/c1-19(17-40-21(3)35)7-6-8-20(2)24-9-10-25-23-16-28(36)27-15-22(42-32-31(39)30(38)29(37)18-41-32)11-13-34(27,5)26(23)12-14-33(24,25)4/h19-20,22-27,29-32,37-39H,6-18H2,1-5H3,InChI=1S/C34H56O8/c1-11-28-24(7)27(35)18-34(39,42-28)26(9)31(37)25(8)32-29(40-10)14-12-13-19(2)15-21(4)30(36)22(5)16-20(3)17-23(6)33(38)41-32/h12-14,16-17,21-22,24-32,35-37,39H,11,15,18H2,1-10H3,InChI=1S/C34H56O8/c1-20(7-6-14-32(3,4)42-21(2)36)25-10-11-26-24-9-8-22-17-23(41-31-30(39)29(38)28(37)18-40-31)12-16-34(22,19-35)27(24)13-15-33(25,26)5/h8,20,23-31,35,37-39H,6-7,9-19H2,1-5H3,InChI=1S/C34H56O8/c1-19(10-11-20(2)31(6,7)38)26-12-13-27-25-17-30(42-23(5)37)34(39)18-24(40-21(3)35)16-29(41-22(4)36)33(34,9)28(25)14-15-32(26,27)8/h19-20,24-30,38-39H,10-18H2,1-9H3,InChI=1S/C34H56O8/c1-21(35)39-26-14-18-31(7)23(33(9,38)19-15-27(31)42-30(26,5)6)11-12-24-32(8)17-13-25(37)29(3,4)41-28(32)16-20-34(24,10)40-22(2)36/h23-24,26-28,38H,11-20H2,1-10H3,InChI=1S/C34H56O8/c1-18(2)20(10-13-41-32-31(40)30(39)28(38)17-42-32)7-6-19(3)24-16-27(37)29-22-15-26(36)25-14-21(35)8-11-33(25,4)23(22)9-12-34(24,29)5/h10,18-19,21,23-28,30-32,35-40H,6-9,11-17H2,1-5H3,InChI=1S/C34H56O8/c1-21(8-11-25(36)32(6,40)20-35)34(41)19-18-31(5)23-9-10-24-29(2,3)26(42-28(39)13-12-27(37)38)15-16-30(24,4)22(23)14-17-33(31,34)7/h21,24-26,35-36,40-41H,8-20H2,1-7H3,(H,37,38),InChI=1S/C34H56O8/c1-21-11-12-27-33(19-20-34(37,42-33)29(6,7)41-27)31(21,9)17-13-24-30(8)16-14-25(38-22(2)35)28(4,5)40-26(30)15-18-32(24,10)39-23(3)36/h21,24-27,37H,11-20H2,1-10H3,InChI=1S/C34H56O8/c1-21(35)39-33(9)19-15-27-31(7,17-13-25(37)29(3,4)41-27)23(33)11-12-24-32(8)18-14-26(38)30(5,6)42-28(32)16-20-34(24,10)40-22(2)36/h23-25,27-28,37H,11-20H2,1-10H3,InChI=1S/C34H56O8/c35-27-30(36)28-42-33(39)20-18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19-25-41-34(40)24-22-29-21-23-31(37)32(38)26-29/h21-24,26,30,35-38H,1-20,25,27-28H2,InChI=1S/C34H56O8/c1-17(2)18(3)8-9-19(4)27-25(35)15-24-23-11-10-21-14-22(42-31-30(39)29(38)28(37)20(5)41-31)12-13-33(21,7)34(23,40)26(36)16-32(24,27)6/h10,17,19-20,22-31,35-40H,3,8-9,11-16H2,1-2,4-7H3,InChI=1S/C34H56O8/c1-20(7-6-14-32(3,4)39)25-10-11-26-24-9-8-22-17-23(12-16-34(22,19-35)27(24)13-15-33(25,26)5)42-31-29(38)30(41-21(2)36)28(37)18-40-31/h8,20,23-31,35,37-39H,6-7,9-19H2,1-5H3,InChI=1S/C34H56O8/c1-20(7-6-14-32(3,4)39)25-10-11-26-24-9-8-22-17-23(12-16-34(22,19-35)27(24)13-15-33(25,26)5)42-31-30(38)29(37)28(18-40-31)41-21(2)36/h8,20,23-31,35,37-39H,6-7,9-19H2,1-5H3,InChI=1S/C34H56O8/c1-18(2)19(3)7-8-20(4)23-9-10-24-22-15-27(36)34(40)16-21(11-14-33(34,6)25(22)12-13-32(23,24)5)41-31-30(39)29(38)28(37)26(17-35)42-31/h7-8,15,18-21,23-31,35-40H,9-14,16-17H2,1-6H3,InChI=1S/C34H56O8/c1-19(2)20(3)7-8-21(4)23-9-10-25-31(23,5)13-12-26-32(6)14-11-22(17-33(32)15-16-34(25,26)42-41-33)39-30-29(38)28(37)27(36)24(18-35)40-30/h7-8,19-30,35-38H,9-18H2,1-6H3 592.3975187519999,592.3975187519998,592.3975187519999,592.3975187519998,592.3975187519999,592.3975187519999,592.3975187519998,592.3975187519999,592.397518752,592.3975187519999,592.3975187519999,592.397518752,592.397518752,592.3975187519999,592.397518752,592.3975187519999 CNP0174995,CNP0434234,CNP0116981,CNP0225398,CNP0312205,CNP0427672,CNP0156424,CNP0162779,CNP0154563,CNP0298533,CNP0369210,CNP0192982,CNP0313032,CNP0328066,CNP0182737,CNP0205126 C34H56O8,C34H56O8,C34H56O8,C34H56O8,C34H56O8,C34H56O8,C34H56O8,C34H56O8,C34H56O8,C34H56O8,C34H56O8,C34H56O8,C34H56O8,C34H56O8,C34H56O8,C34H56O8 nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan O=C1OC(C(C)CC(C)C(O)C(C(=O)CC)C)C(C)C(O)C(C=CC(O)CCCC=C(C)C2OC(O)(CC=C2C)C1)C,O=C(OCC(C)CCCC(C)C1CCC2C3CC(=O)C4CC(OC5OCC(O)C(O)C5O)CCC4(C)C3CCC12C)C,O=C1OC(C(OC)C=CC=C(C)CC(C)C(O)C(C=C(C=C1C)C)C)C(C)C(O)C(C)C2(O)OC(CC)C(C)C(O)C2,O=C(OC(C)(C)CCCC(C)C1CCC2C3CC=C4CC(OC5OCC(O)C(O)C5O)CCC4(CO)C3CCC12C)C,O=C(OC1CC(OC(=O)C)C2(C)C3CCC4(C)C(CCC4C3CC(OC(=O)C)C2(O)C1)C(C)CCC(C)C(O)(C)C)C,O=C(OC1CCC2(C)C(OC1(C)C)CCC(O)(C)C2CCC3C(OC(=O)C)(C)CCC4OC(C(=O)CCC43C)(C)C)C,OC1C2=C3CC(O)C4CC(O)CCC4(C)C3CCC2(C)C(C1)C(C)CCC(=CCOC5OCC(O)C(O)C5O)C(C)C,O=C(O)CCC(=O)OC1CCC2(C3=C(CCC2C1(C)C)C4(C)CCC(O)(C(C)CCC(O)C(O)(C)CO)C4(C)CC3)C,O=C(OC1CCC2(C)C(OC1(C)C)CCC(OC(=O)C)(C)C2CCC3(C)C(C)CCC4OC(C)(C)C5(O)OC43CC5)C,O=C(OC1(C)CCC2OC(C(=O)CCC2(C)C1CCC3C(OC(=O)C)(C)CCC4OC(C)(C)C(O)CCC43C)(C)C)C,O=C(OCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(O)CO)C=CC1=CC=C(O)C(O)=C1,OC1CC2C3CC=C4CC(OC5OC(C)C(O)C(O)C5O)CCC4(C)C3(O)C(O)CC2(C)C1C(C)CCC(=C)C(C)C,O=C(OC1C(O)COC(OC2CC3=CCC4C(CCC5(C)C(CCC45)C(C)CCCC(O)(C)C)C3(CO)CC2)C1O)C,O=C(OC1COC(OC2CC3=CCC4C(CCC5(C)C(CCC45)C(C)CCCC(O)(C)C)C3(CO)CC2)C(O)C1O)C,OCC1OC(OC2CCC3(C)C4C(=CC(O)C3(O)C2)C5CCC(C(C=CC(C)C(C)C)C)C5(C)CC4)C(O)C(O)C1O,OCC1OC(OC2CCC3(C)C4CCC5(C)C(CCC5C64OOC3(CC6)C2)C(C=CC(C)C(C)C)C)C(O)C(O)C1O 1335,1335,1335,1335,1335,1335,1335,1335,1335,1335,1335,1335,1335,1335,1335,1335 0.9232874828120117,0.8965325166013804,0.8165795920680217,0.9026367529415953,0.8443517144513367,0.7789626122630727,0.7881892400439207,1.0,0.745190957778474,0.7598279312021861,0.5757665116120867,0.7727386464732071,0.7771332254363573,0.7689949565826775,0.7205287140297781,0.41971485415656923 1.0,0.8980815122695119,0.8072104629207906,0.7817635227236942,0.4126252187093626,0.3316348480476591,0.1876987308735145 InChI=1S/C24H44O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-24(27-3)20-18-22(28-29-24)21-23(25)26-2/h18,20,22H,4-17,19,21H2,1-3H3,InChI=1S/C24H44O5/c1-2-3-4-5-6-7-8-9-10-14-19-24-22(25)18-17-21(29-24)20(28-24)15-12-11-13-16-23(26)27/h20-22,25H,2-19H2,1H3,(H,26,27),InChI=1S/C24H44O5/c1-2-3-4-5-9-12-15-20-21-17-18-22(25)24(28-20,29-21)19-14-11-8-6-7-10-13-16-23(26)27/h20-22,25H,2-19H2,1H3,(H,26,27),InChI=1S/C24H44O5/c1-5-21(4)24(27)29-19-22(25)18-28-23(26)17-15-13-11-9-7-6-8-10-12-14-16-20(2)3/h5,20,22,25H,6-19H2,1-4H3,InChI=1S/C27H41NO2/c1-15-11-24-25(28-14-15)17(3)27(30-24)10-8-20-21-6-5-18-12-19(29)7-9-26(18,4)23(21)13-22(20)16(27)2/h5,15,17,19-21,23-25,28-29H,6-14H2,1-4H3/p+1,InChI=1S/C25H40N4O/c1-19(2)27-25(30)26-16-24-15-22-10-13-29(24)18-23(22)17-28-11-8-21(9-12-28)14-20-6-4-3-5-7-20/h3-7,19,21-24H,8-18H2,1-2H3,(H2,26,27,30),InChI=1S/C27H42NO2/c1-26(2,3)22-27(4,5)24-13-15-25(16-14-24)30-20-19-29-18-17-28(6,7)21-23-11-9-8-10-12-23/h8-16H,17-22H2,1-7H3/q+1 412.318874508,412.318874508,412.3188745079999,412.318874508,412.32100600409,412.3202119,412.32100600409 CNP0292959,CNP0355977,CNP0355978,CNP0265336,CNP0068118,CNP0118419,CNP0336190 C24H44O5,C24H44O5,C24H44O5,C24H44O5,C27H42NO2+,C25H40N4O,C27H42NO2+ nan,nan,nan,nan,nan,nan,nan O=C(OC)CC1OOC(OC)(C=C1)CCCCCCCCCCCCCCCC,O=C(O)CCCCCC1OC2(OC1CCC2O)CCCCCCCCCCCC,O=C(O)CCCCCCCCCC12OC(CCCCCCCC)C(O1)CCC2O,O=C(OCC(O)COC(=O)CCCCCCCCCCCCC(C)C)C(=CC)C,OC1CC2=CCC3C4C(=C(C)C5(OC6CC(C)C[NH2+]C6C5C)CC4)CC3C2(C)CC1,O=C(NCC1N2CCC(C1)C(CN3CCC(CC=4C=CC=CC4)CC3)C2)NC(C)C,O(C1=CC=C(C=C1)C(C)(C)CC(C)(C)C)CCOCC[N+](C)(C)CC=2C=CC=CC2 1395,1395,1395,1395,1395,1395,1395 0.932639517681177,1.0,0.9550317329233168,0.9474579060075902,0.7875819270018944,0.5015573164904462,0.4216220117135186 1.0,0.9316681136168088,0.8970695913024541,0.6149777987788215,0.5907739617883689,0.491641078860956 InChI=1S/C26H48O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-22(27)18-19-23(28)20-24(29)21-25-16-14-17-26(30)31-25/h14,17,22-25,27-29H,2-13,15-16,18-21H2,1H3,InChI=1S/C26H48O5/c1-2-3-4-5-8-13-22(27)14-9-6-7-10-15-23(25(29)30)24(28)20-16-17-21-12-11-18-26(21,31)19-20/h20-24,27-28,31H,2-19H2,1H3,(H,29,30),InChI=1S/C26H48O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-22(27)19-23(28)20-24(29)21-25-17-15-18-26(30)31-25/h15,18,22-25,27-29H,2-14,16-17,19-21H2,1H3,InChI=1S/C26H48O5/c1-4-5-6-13-24(28)14-9-12-23(19-25(29)20-27)11-8-7-10-22(16-15-21(2)3)17-18-26(30)31/h9,12,14,21-22,24-25,27-29H,4-8,10-11,13,15-20H2,1-3H3,(H,30,31),InChI=1S/C26H48O5/c1-20(12-9-13-22(3)14-16-23(28)25(4,5)30)10-7-8-11-21(2)15-17-24(29)26(6,31)18-19-27/h10-11,13,23-24,27-31H,7-9,12,14-19H2,1-6H3,InChI=1S/C26H48O5/c1-7-20(17-27)24(30)16-23(29)19(4)12-11-18(3)10-9-14-25(5)21(8-2)22(28)13-15-26(25,6)31/h13,15,18-21,23-24,27,29-31H,7-12,14,16-17H2,1-6H3 440.350174636,440.350174636,440.350174636,440.3501746359999,440.3501746359999,440.3501746359999 CNP0425840,CNP0100881,CNP0231118,CNP0101812,CNP0346349,CNP0104178 C26H48O5,C26H48O5,C26H48O5,C26H48O5,C26H48O5,C26H48O5 nan,nan,nan,nan,nan,Fatty Acyls O=C1OC(CC=C1)CC(O)CC(O)CCC(O)CCCCCCCCCCCCCC,O=C(O)C(CCCCCCC(O)CCCCCCC)C(O)C1CCC2CCCC2(O)C1,O=C1OC(CC=C1)CC(O)CC(O)CC(O)CCCCCCCCCCCCCCC,O=C(O)CCC(CCCCC(=CC=CC(O)CCCCC)CC(O)CO)CCC(C)C,OCCC(O)(C)C(O)CCC(=CCCC=C(C)CCC=C(C)CCC(O)C(O)(C)C)C,O=C1C=CC(O)(C)C(C)(CCCC(C)CCC(C)C(O)CC(O)C(CO)CC)C1CC 1610,1610,1610,1610,1610,1610 1.0,0.8650780896523156,0.9543665446765501,0.6991315462834774,0.6636332773790218,0.6511231802934816 1.0,0.7103252878743568,0.7078244455384911,0.6691477946082105,0.5932197910143929,0.5673190645889615,0.5586941730574143,0.5576097737422844,0.5542736911730002 InChI=1S/C28H50N2O4/c1-21-25-19-17-23(29-21)13-9-5-3-8-12-16-28(32)34-26-20-18-24(30-22(26)2)14-10-6-4-7-11-15-27(31)33-25/h21-26,29-30H,3-20H2,1-2H3/p+2,InChI=1S/C33H52O2/c1-10-27(34)35-26-15-17-31(7)24(29(26,4)5)14-18-33(9)25(31)12-11-23-28-22(21(2)3)13-16-30(28,6)19-20-32(23,33)8/h10,22-26,28H,1-2,11-20H2,3-9H3,InChI=1S/C33H52O2/c1-10-30(6)25-14-18-33(9)26(31(25,7)17-15-27(30)35-23(4)34)12-11-24-28-22(3)21(2)13-16-29(28,5)19-20-32(24,33)8/h10-11,21-22,25-28H,1,12-20H2,2-9H3,InChI=1S/C33H52O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-33(34)35-26-30-23-24-31-28(4)21-22-29(27(2)3)25-32(30)31/h21,23-25,29H,2,5-20,22,26H2,1,3-4H3,InChI=1S/C33H52O2/c1-10-25(21(2)3)12-11-22(4)26-15-19-33(9)29-14-13-27-23(5)30(35-24(6)34)17-18-31(27,7)28(29)16-20-32(26,33)8/h10,14,16,21-23,26-27,30H,11-13,15,17-20H2,1-9H3,InChI=1S/C33H52O2/c1-21(2)22(3)11-12-23(4)25-15-19-33(10)27-13-14-28-30(6,7)29(35-24(5)34)17-18-31(28,8)26(27)16-20-32(25,33)9/h13,16,21,23,25,28-29H,3,11-12,14-15,17-20H2,1-2,4-10H3,InChI=1S/C33H52O2/c1-21(2)27(31(5,6)7)13-10-22(3)28-14-15-29-26-12-11-24-20-25(35-23(4)34)16-18-32(24,8)30(26)17-19-33(28,29)9/h10-11,13,22,25-30H,1,12,14-20H2,2-9H3,InChI=1S/C33H52O2/c1-21-19-23-24-20-28(3,4)15-16-30(24,7)17-18-32(23,9)33(10)14-11-25-29(5,6)26(35-22(2)34)12-13-31(25,8)27(21)33/h19,24-27H,1,11-18,20H2,2-10H3,InChI=1S/C33H52O2/c1-21(2)23(4)31(6,7)17-14-22(3)28-12-13-29-27-11-10-25-20-26(35-24(5)34)15-18-32(25,8)30(27)16-19-33(28,29)9/h10,14,17,21-22,26-30H,4,11-13,15-16,18-20H2,1-3,5-9H3 480.39161098418,480.396730904,480.396730904,480.396730904,480.396730904,480.396730904,480.396730904,480.396730904,480.396730904 CNP0051346,CNP0188017,CNP0275127,CNP0291325,CNP0307285,CNP0160187,CNP0139571,CNP0201562,CNP0268462 C28H52N2O4+2,C33H52O2,C33H52O2,C33H52O2,C33H52O2,C33H52O2,C33H52O2,C33H52O2,C33H52O2 nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan O=C1OC2CCC(CCCCCCCC(=O)OC3CCC(CCCCCCC1)[NH2+]C3C)[NH2+]C2C,O=C(OC1CCC2(C)C(CCC3(C)C2CCC4C5C(C(=C)C)CCC5(C)CCC43C)C1(C)C)C=C,O=C(OC1CCC2(C)C(CCC3(C)C2CC=C4C5C(C)C(C)CCC5(C)CCC43C)C1(C=C)C)C,O=C(OCC1=CC=C2C1=CC(C(=C)C)CC=C2C)CCCCCCCCCCCCCCCCC,O=C(OC1CCC2(C3=CCC4(C)C(CCC4(C3=CCC2C1C)C)C(C)CCC(=CC)C(C)C)C)C,O=C(OC1CCC2(C3=CCC4(C)C(CCC4(C3=CCC2C1(C)C)C)C(C)CCC(=C)C(C)C)C)C,O=C(OC1CC2=CCC3C(CCC4(C)C(CCC34)C(C=CC(C(=C)C)C(C)(C)C)C)C2(C)CC1)C,O=C(OC1CCC2(C)C3C(=C)C=C4C5CC(C)(C)CCC5(C)CCC4(C)C3(C)CCC2C1(C)C)C,O=C(OC1CC2=CCC3C(CCC4(C)C(CCC34)C(C=CC(C(=C)C(C)C)(C)C)C)C2(C)CC1)C 1892,1892,1892,1892,1892,1892,1892,1892,1892 0.9992426829488211,0.9635581302622548,1.0,0.9010345727560757,0.9079189094891064,0.8943277600913909,0.9146388774911466,0.8869979796820764,0.9123192734493859 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C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C16H20N6O2,C20H24O4,C21H20N4,C21H20N4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C15H24N2O6,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C20H24O4,C13H22N5O5+ nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Phenols,nan,nan,nan,Coumarins and derivatives,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Anthracenes,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Dihydrofurans,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,Furanoid lignans,nan,nan,nan,nan,nan,nan,nan,Steroids and steroid derivatives,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Naphthofurans,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Organooxygen compounds,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Imidazopyrimidines 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406.30830982399993,406.30830982399993,406.308309824,406.308309824,406.308309824,406.308309824,406.305624456,406.308309824,406.305624456,406.308309824,406.30830982399993,406.308309824,406.308309824,406.308309824,406.3064185600901,406.308309824,406.308309824,406.308309824,406.308309824,406.30830982399993,406.308309824,406.308309824,406.308309824,406.308309824,406.308309824,406.308309824,406.308309824,406.308309824,406.30830982399993,406.30830982399993,406.30830982399993,406.31044132009,406.308309824,406.308309824,406.308309824,406.308309824,406.308309824,406.309647216,406.308309824 CNP0145178,CNP0328370,CNP0204993,CNP0105653,CNP0087259,CNP0425664,CNP0433717,CNP0003381,CNP0089490,CNP0173680,CNP0229145,CNP0071496,CNP0219984,CNP0148461,CNP0047964,CNP0278378,CNP0124238,CNP0161451,CNP0127151,CNP0335136,CNP0145612,CNP0423905,CNP0188600,CNP0137611,CNP0259032,CNP0177054,CNP0203829,CNP0111921,CNP0109063,CNP0168901,CNP0228740,CNP0173426,CNP0296204,CNP0237426,CNP0365997,CNP0143169,CNP0292463,CNP0090771,CNP0321380 C25H42O4,C25H42O4,C25H42O4,C25H42O4,C25H42O4,C25H42O4,C21H38N6O2,C25H42O4,C21H38N6O2,C25H42O4,C25H42O4,C25H42O4,C25H42O4,C25H42O4,C23H40N3O3+,C25H42O4,C25H42O4,C25H42O4,C25H42O4,C25H42O4,C25H42O4,C25H42O4,C25H42O4,C25H42O4,C25H42O4,C25H42O4,C25H42O4,C25H42O4,C25H42O4,C25H42O4,C25H42O4,C28H40NO+,C25H42O4,C25H42O4,C25H42O4,C25H42O4,C25H42O4,C26H38N4,C25H42O4 nan,nan,Organooxygen compounds,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan 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6-14/h1,3,5-6,8-10,12-13,16,20-23H,2,4,7,11H2,InChI=1S/C19H22O4/c1-12(10-14-4-9-17(21)18(11-14)23-3)13(2)19(22)15-5-7-16(20)8-6-15/h4-9,11-13,20-21H,10H2,1-3H3,InChI=1S/C19H22O4/c1-23-13-16(19(22)15-7-11-18(21)12-8-15)4-2-3-14-5-9-17(20)10-6-14/h2-3,5-12,16,19-22H,4,13H2,1H3,InChI=1S/C19H22O4/c1-22-16-8-3-14(4-9-16)5-12-18(19(21)13-20)15-6-10-17(23-2)11-7-15/h3-12,18-21H,13H2,1-2H3,InChI=1S/C19H22O4/c1-19(2,23)10-9-16-17(21)11-14(12-18(16)22)4-3-13-5-7-15(20)8-6-13/h3-8,11-12,20-23H,9-10H2,1-2H3,InChI=1S/C19H22O4/c1-22-17-9-4-14(5-10-17)3-6-16(13-20)19(21)15-7-11-18(23-2)12-8-15/h3-12,16,19-21H,13H2,1-2H3,InChI=1S/C19H22O4/c20-14-5-1-12-3-7-18(22)16(9-12)17-10-13(4-8-19(17)23)2-6-15(21)11-14/h3-4,7-10,14-15,20-23H,1-2,5-6,11H2,InChI=1S/C19H22O4/c1-21-15-7-3-13(4-8-15)17-11-19(23-12-18(17)20)14-5-9-16(22-2)10-6-14/h3-10,17-20H,11-12H2,1-2H3,InChI=1S/C14H24N2O6/c17-11(15-9-3-7-13(19)20)5-1-2-6-12(18)16-10-4-8-14(21)22/h1-10H2,(H,15,17)(H,16,18)(H,19,20)(H,21,22)/p-2 314.151809184,314.151809184,314.151809184,314.151809184,314.151809184,314.151809184,314.151809184,314.151809184,314.151809184,314.151809184,314.151809184,314.151809184,314.151809184,314.151809184,314.151809184,314.151809184,314.151809184,314.151809184,314.151809184,314.151809184,314.151809184,314.151809184,314.151809184,314.151809184,314.15180918399994,314.15180918399994,314.151809184,314.151809184,314.151809184,314.15180918399994,314.151809184,314.151809184,314.151809184,314.151809184,314.151809184,314.145284324,314.145284324,314.151809184,314.151809184,314.151809184,314.151809184,314.151809184,314.151809184,314.151809184,314.151809184,314.151809184,314.151809184,314.151809184,314.151809184,314.15180918399994,314.151809184,314.14888358382,314.151809184,314.151809184,314.151809184,314.151809184,314.151809184,314.151809184,314.151809184,314.151809184,314.151809184,314.151809184,314.151809184,314.151809184,314.151809184,314.151809184,314.151809184,314.151809184,314.151809184,314.151809184,314.151809184,314.145284324,314.151809184,314.151809184,314.151809184,314.151809184,314.151809184,314.15180918399994,314.151809184,314.151809184,314.151809184,314.151809184,314.151809184,314.151809184,314.151809184,314.151809184,314.151809184,314.151809184,314.145284324,314.151809184,314.151809184,314.151809184,314.151809184,314.151809184,314.151809184,314.151809184,314.151809184,314.151809184,314.151809184,314.151809184,314.151809184,314.15180918399994,314.151809184,314.15180918399994,314.151809184,314.151809184,314.151809184,314.149123816,314.151809184,314.1491238159999,314.149123816,314.147786424,314.15180918399994,314.151809184,314.153146576,314.151809184,314.151809184,314.15314657600004,314.151809184,314.151809184,314.151809184,314.14912381600004,314.151809184,314.151809184,314.15180918399994,314.151809184,314.15180918399994,314.15180918399994,314.15180918399994,314.151809184,314.151809184,314.151809184,314.151809184,314.151809184,314.151809184,314.151809184,314.14888358381995 CNP0221322,CNP0105137,CNP0245166,CNP0308065,CNP0114167,CNP0185674,CNP0308041,CNP0205341,CNP0080637,CNP0324395,CNP0269918,CNP0016792,CNP0216534,CNP0229103,CNP0222774,CNP0319576,CNP0211831,CNP0181534,CNP0190589,CNP0227345,CNP0412921,CNP0296566,CNP0260451,CNP0220887,CNP0111111,CNP0138592,CNP0207522,CNP0320473,CNP0160845,CNP0359478,CNP0387450,CNP0401066,CNP0424067,CNP0330257,CNP0392240,CNP0133438,CNP0010711,CNP0081235,CNP0300779,CNP0360076,CNP0140340,CNP0129072,CNP0210737,CNP0262730,CNP0424626,CNP0385049,CNP0294751,CNP0177218,CNP0149146,CNP0183464,CNP0184086,CNP0088720,CNP0156478,CNP0152889,CNP0300513,CNP0080334,CNP0289390,CNP0180415,CNP0160734,CNP0348655,CNP0003176,CNP0373606,CNP0375877,CNP0132903,CNP0211035,CNP0348327,CNP0257551,CNP0194693,CNP0217943,CNP0277108,CNP0263419,CNP0302640,CNP0425114,CNP0322763,CNP0274247,CNP0314696,CNP0395217,CNP0241729,CNP0354490,CNP0247131,CNP0128614,CNP0113967,CNP0247956,CNP0191371,CNP0260419,CNP0211616,CNP0197917,CNP0143218,CNP0153254,CNP0167917,CNP0401548,CNP0348873,CNP0130557,CNP0354719,CNP0267645,CNP0190028,CNP0355699,CNP0398361,CNP0186484,CNP0157711,CNP0169697,CNP0213057,CNP0289217,CNP0348559,CNP0276575,CNP0271350,CNP0321610,CNP0212890,CNP0261160,CNP0395975,CNP0228597,CNP0048299,CNP0101846,CNP0130377,CNP0085474,CNP0361675,CNP0301500,CNP0085480,CNP0272978,CNP0426163,CNP0217956,CNP0393949,CNP0274422,CNP0130806,CNP0238704,CNP0186182,CNP0295630,CNP0195767,CNP0332988,CNP0130698,CNP0286906,CNP0134435,CNP0225977,CNP0306773,CNP0248140,CNP0206554,CNP0057352 C19H22O4,C19H22O4,C19H22O4,C19H22O4,C19H22O4,C19H22O4,C19H22O4,C19H22O4,C19H22O4,C19H22O4,C19H22O4,C19H22O4,C19H22O4,C19H22O4,C19H22O4,C19H22O4,C19H22O4,C19H22O4,C19H22O4,C19H22O4,C19H22O4,C19H22O4,C19H22O4,C19H22O4,C19H22O4,C19H22O4,C19H22O4,C19H22O4,C19H22O4,C19H22O4,C19H22O4,C19H22O4,C19H22O4,C19H22O4,C19H22O4,C18H22N2OS,C18H22N2OS,C19H22O4,C19H22O4,C19H22O4,C19H22O4,C19H22O4,C19H22O4,C19H22O4,C19H22O4,C19H22O4,C19H22O4,C19H22O4,C19H22O4,C19H22O4,C19H22O4,C14H22N2O6-2,C19H22O4,C19H22O4,C19H22O4,C19H22O4,C19H22O4,C19H22O4,C19H22O4,C19H22O4,C19H22O4,C19H22O4,C19H22O4,C19H22O4,C19H22O4,C19H22O4,C19H22O4,C19H22O4,C19H22O4,C19H22O4,C19H22O4,C18H22N2OS,C19H22O4,C19H22O4,C19H22O4,C19H22O4,C19H22O4,C19H22O4,C19H22O4,C19H22O4,C19H22O4,C19H22O4,C19H22O4,C19H22O4,C19H22O4,C19H22O4,C19H22O4,C19H22O4,C18H22N2OS,C19H22O4,C19H22O4,C19H22O4,C19H22O4,C19H22O4,C19H22O4,C19H22O4,C19H22O4,C19H22O4,C19H22O4,C19H22O4,C19H22O4,C19H22O4,C19H22O4,C19H22O4,C19H22O4,C19H22O4,C19H22O4,C15H18N6O2,C19H22O4,C15H18N6O2,C15H18N6O2,C14H22N2O6,C19H22O4,C19H22O4,C20H18N4,C19H22O4,C19H22O4,C20H18N4,C19H22O4,C19H22O4,C19H22O4,C15H18N6O2,C19H22O4,C19H22O4,C19H22O4,C19H22O4,C19H22O4,C19H22O4,C19H22O4,C19H22O4,C19H22O4,C19H22O4,C19H22O4,C19H22O4,C19H22O4,C19H22O4,C14H22N2O6-2 nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,Coumarins and derivatives,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Benzofurans,nan,nan,nan,nan,nan,Coumarins and derivatives,nan,nan,nan,nan,nan,nan,Coumarins and derivatives,nan,nan,Aryltetralin lignans,Coumarins and derivatives,nan,Benzene and substituted derivatives,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Carboxylic acids and derivatives,Diarylheptanoids,nan,nan,nan,nan,Tetrapyrroles and derivatives,nan,nan,nan,nan,nan,nan,nan,nan,Diarylheptanoids,nan,nan,nan,nan,nan,nan,nan,Diarylheptanoids,nan,nan 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1103,1103,1103,1103,1103,1103,1103,1103,1103,1103,1103,1103,1103,1103,1103,1103,1103,1103,1103,1103,1103,1103,1103,1103,1103,1103,1103,1103,1103,1103,1103,1103,1103,1103,1103,1103,1103,1103,1103,1103,1103,1103,1103,1103,1103,1103,1103,1103,1103,1103,1103,1103,1103,1103,1103,1103,1103,1103,1103,1103,1103,1103,1103,1103,1103,1103,1103,1103,1103,1103,1103,1103,1103,1103,1103,1103,1103,1103,1103,1103,1103,1103,1103,1103,1103,1103,1103,1103,1103,1103,1103,1103,1103,1103,1103,1103,1103,1103,1103,1103,1103,1103,1103,1103,1103,1103,1103,1103,1103,1103,1103,1103,1103,1103,1103,1103,1103,1103,1103,1103,1103,1103,1103,1103,1103,1103,1103,1103,1103,1103,1103,1103,1103,1103,1103,1103,1103 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1.0,0.8588326851257041,0.7610078790131923,0.7610078790131923 InChI=1S/C37H57N5O7/c1-9-25(6)32-37(48)40(7)29(20-23(2)3)33(44)38-18-17-31(43)49-30(21-24(4)5)36(47)42-19-13-16-28(42)34(45)39-27(35(46)41(32)8)22-26-14-11-10-12-15-26/h10-12,14-15,23-25,27-30,32H,9,13,16-22H2,1-8H3,(H,38,44)(H,39,45),InChI=1S/C37H57N5O7/c1-22(44)36(21-41-35(38)40-4)10-7-25-13-24-5-6-34(39-3)37(18-24)19-29(9-12-42-37)49-33-16-26(27(20-43)15-31(33)47)14-30(25)32(48-23(2)45)17-28(46)8-11-36/h15-16,22,24-25,28-30,32,34,39,42-44,46-47H,5-6,8-9,11-14,17-21H2,1-4H3,(H3,38,40,41),InChI=1S/C35H61N3O10/c1-16-22(11)27-30(40)37(14)25(20(7)8)34(44)48-28(35(12,45)17-2)31(41)38(15)24(19(5)6)32(42)46-26(21(9)10)29(39)36(13)23(18(3)4)33(43)47-27/h18-28,45H,16-17H2,1-15H3,InChI=1S/C35H61N3O10/c1-16-22(11)27-30(40)37(14)23(18(3)4)32(42)46-26(21(9)10)29(39)36(13)25(20(7)8)34(44)48-28(35(12,45)17-2)31(41)38(15)24(19(5)6)33(43)47-27/h18-28,45H,16-17H2,1-15H3 683.425799164,683.425799164,683.435695152,683.435695152 CNP0119087,CNP0098210,CNP0207279,CNP0235829 C37H57N5O7,C37H57N5O7,C35H61N3O10,C35H61N3O10 nan,nan,nan,nan O=C1OC(C(=O)N2CCCC2C(=O)NC(C(=O)N(C)C(C(=O)N(C)C(C(=O)NCC1)CC(C)C)C(C)CC)CC=3C=CC=CC3)CC(C)C,O=C(OC1CC(O)CCC(C#CC2CC3CCC(NC)C4(NCCC(OC=5C=C(C(=CC5O)CO)CC21)C4)C3)(CNC(=N)NC)C(O)C)C,O=C1OC(C(=O)N(C)C(C(=O)OC(C(=O)N(C)C(C(=O)OC(C(=O)N(C)C1C(C)C)C(O)(C)CC)C(C)C)C(C)CC)C(C)C)C(C)C,O=C1OC(C(=O)N(C)C(C(=O)OC(C(=O)N(C)C(C(=O)OC(C(=O)N(C)C1C(C)C)C(C)CC)C(C)C)C(O)(C)CC)C(C)C)C(C)C 1242,1242,1242,1242 1.0,0.9476858839801453,0.8765315560425034,0.8765315560425034 1.0,0.9041060698822576,0.856519684370794,0.8449242550402689 InChI=1S/C33H46N2O5/c1-3-4-9-32-27(22-36)18-29(40-32)12-10-24-11-13-31(38)33(16-24)39-15-14-28-17-26(20-35-28)30(21-34-19-23(2)37)25-7-5-6-8-25/h11,13,16-18,20,23,25,30,34,36-37H,3-10,12,14-15,19,21-22H2,1-2H3/p+1,InChI=1S/C30H49NO8/c1-8-16(3)25(32)39-22-17-12-18-21(22)28(33,13-19(17)36-5)30(34)24(38-7)23-27(15-35-4)11-10-20(37-6)29(18,23)26(30)31(9-2)14-27/h16-24,26,33-34H,8-15H2,1-7H3,InChI=1S/C31H45N5O4/c32-31(34-24-6-1-2-7-24)35-25(16-18-36-19-17-33-22-36)8-5-9-26(37)21-27(38)14-12-23-13-15-29(39)30(20-23)40-28-10-3-4-11-28/h13,15,17,19-20,22,24-25,28,39H,1-12,14,16,18,21H2,(H3,32,34,35),InChI=1S/C36H45N3O2/c1-24(2)31-19-29(20-35-37-32-15-11-12-25(3)36(32)38-35)26(4)18-30(31)23-39(21-27-13-7-9-16-33(27)40-5)22-28-14-8-10-17-34(28)41-6/h7-18,24,29-31H,19-23H2,1-6H3,(H,37,38) 551.3479490240899,551.345817528,551.34715492,551.35117768 CNP0006610,CNP0222712,CNP0096014,CNP0005224 C33H47N2O5+,C30H49NO8,C31H45N5O4,C36H45N3O2 nan,nan,nan,nan OC1=CC=C(C=C1OCC[C+]2N=CC(=C2)C(CNCC(O)C)C3CCCC3)CCC=4[O+]=C([C-](C4)CO)CCCC,O=C(OC1C2CC3C1C(O)(CC2OC)C4(O)C(OC)C5C6(COC)CN(CC)C4C35C(OC)CC6)C(C)CC,O=C(CC(=O)CCCC(NC(=N)NC1CCCC1)CCN2C=NC=C2)CCC3=CC=C(O)C(OC4CCCC4)=C3,N=1C=2C(=CC=CC2C)NC1CC3C(=CC(CN(CC=4C=CC=CC4OC)CC=5C=CC=CC5OC)C(C3)C(C)C)C 1219,1219,1219,1219 1.0,0.9590674098811492,0.969046595797533,0.9441471419288415 1.0,0.6023067684295015,0.5318270627148427 InChI=1S/C35H50N2O6/c1-21(2)30-12-9-24-7-6-8-27(16-28(30)15-24)33(43-23(4)39)19-29(42-22(3)38)11-10-25-17-34(41-5)32(40)20-31(25)26-13-14-37-35(36)18-26/h13-14,17-18,20-21,24,27-30,33,40H,6-12,15-16,19H2,1-5H3,(H2,36,37)/p+1,InChI=1S/C33H49N5O5/c1-21-14-22-6-5-10-37-30(35-3)38-12-9-23(17-36-11-13-39)33(19-38)26(22)16-27-28(29(40)41)31(42,18-32(21,27)33)20-43-25-8-4-7-24(15-25)34-2/h9,12,21-26,34,36,39,42H,4,7-8,10-11,13-20H2,1-3H3,(H,35,37)(H,40,41),InChI=1S/C31H53N3O8/c1-21(36)8-10-24(7-6-16-35)27(41-22(2)37)18-29(42-30(39)25(33-4)20-32-3)31(12-14-34-15-13-31)19-23-9-11-26(38)28(17-23)40-5/h9,11,17,21,24-25,27,29,32-36,38H,6-8,10,12-16,18-20H2,1-5H3 595.3741637720899,595.3733696679999,595.3832656559999 CNP0101653,CNP0386366,CNP0115374 C35H51N2O6+,C33H49N5O5,C31H53N3O8 Prenol lipids,nan,nan O=C(OC(CCC1=CC(OC)=C(O)C=C1C=2C=C[NH+]=C(N)C2)CC(OC(=O)C)C3CCCC4CCC(C(C)C)C(C4)C3)C,O=C(O)C1=C2CC3C4C#CCN=C(NC)N5C=CC(CNCCO)C3(C5)C2(CC1(O)COC6CCCC(NC)C6)C(C)C4,O=C(OC(CC(OC(=O)C(NC)CNC)C1(CC2=CC=C(O)C(OC)=C2)CCNCC1)C(CCCO)CCC(O)C)C 1230,1230,1230 1.0,0.7708313381659754,0.8062933094447594 1.0,0.8159979714841554,0.8021318952443985,0.8007115290783151,0.7575558062916105,0.7021056741898883,0.538270605801224,0.5355456850542386,0.3534403814226617 InChI=1S/C40H53N3O4/c1-27-15-28(2)17-30(16-27)18-34-20-31(26-43-39(34)41)19-33-21-37(46)38(47-5)22-32(33)10-11-36(45)23-35(44)9-8-14-40(12-6-7-13-40)24-29(3)25-42-4/h10-11,15-17,20-22,26,29,42,46H,6-9,12-14,18-19,23-25H2,1-5H3,(H2,41,43),InChI=1S/C33H57N3O9/c1-10-13-16-19-25-28(37)34(7)23(5)32(41)44-27(21-18-15-12-3)30(39)36(9)24(6)33(42)45-26(20-17-14-11-2)29(38)35(8)22(4)31(40)43-25/h22-27H,10-21H2,1-9H3,InChI=1S/C34H57NO10/c1-10-28-22(6)32-34(7,45-32)12-11-26(38)18(2)13-23(16-24(37)14-19(3)36)31(21(5)27(39)17-29(40)43-28)44-33-30(41)25(35(8)9)15-20(4)42-33/h11-12,18,20-25,27-28,30-33,37,39,41H,10,13-17H2,1-9H3,InChI=1S/C34H57NO10/c1-10-26-22(6)32-34(7,45-32)14-12-25(37)19(3)16-23(13-15-36)31(21(5)27(18-29(39)42-26)43-28(38)11-2)44-33-30(40)24(35(8)9)17-20(4)41-33/h12,14-15,19-27,30-33,37,40H,10-11,13,16-18H2,1-9H3,InChI=1S/C33H57N3O9/c1-16(2)13-22-31(40)43-26(20(9)10)29(38)35-24(15-18(5)6)33(42)45-27(21(11)12)30(39)36-23(14-17(3)4)32(41)44-25(19(7)8)28(37)34-22/h16-27H,13-15H2,1-12H3,(H,34,37)(H,35,38)(H,36,39),InChI=1S/C33H57N3O9/c1-16(2)22-31(40)43-26(20(9)10)29(38)35(14)24(18(5)6)33(42)45-27(21(11)12)30(39)36(15)23(17(3)4)32(41)44-25(19(7)8)28(37)34(22)13/h16-27H,1-15H3,InChI=1S/C40H53N3O4/c1-4-5-6-13-30(44)20-17-28-25-36(47-31-14-9-10-15-31)39(45)37-32(28)22-18-27-12-8-7-11-26(2)16-21-33(37)34-24-29(19-23-35(34)46-3)38(27)43-40(41)42/h6,13,19,23,25-27,29,31,33-35,38,45H,4-5,9-12,14-17,20-21,24H2,1-3H3,(H4,41,42,43),InChI=1S/C40H53N3O4/c1-4-5-6-10-27(44)18-17-26-23-35(47-28-11-7-8-12-28)39(45)38-29(26)13-9-14-33(43-40(41)42)30-19-20-34(46-3)36-32(30)22-25-16-15-24(2)21-31(25)37(36)38/h6,10,19-20,22-24,28,30-34,36-37,45H,4-5,7-8,11-12,14-18,21H2,1-3H3,(H4,41,42,43),InChI=1S/C37H54N2O7/c1-32(19-40,12-8-20-11-15-39-27(38)16-20)36(5,44)31-30(46-31)35(4,43)26-17-21-6-7-23-28-24(10-14-34(26,3)37(21,28)45)33(2)13-9-22(41)18-25(33)29(23)42/h11,15-16,21-22,24-26,30-31,40-41,43-45H,6-10,12-14,17-19H2,1-5H3,(H2,38,39)/p+1 639.403607176,639.409480404,639.3982470239999,639.3982470239999,639.4094804040001,639.409480404,639.4036071759998,639.403607176,639.4003785200899 CNP0006592,CNP0163223,CNP0238875,CNP0324544,CNP0138569,CNP0381924,CNP0245188,CNP0089725,CNP0327273 C40H53N3O4,C33H57N3O9,C34H57NO10,C34H57NO10,C33H57N3O9,C33H57N3O9,C40H53N3O4,C40H53N3O4,C37H55N2O7+ nan,nan,nan,nan,Peptidomimetics,nan,nan,nan,nan O=C(C=CC1=CC(OC)=C(O)C=C1CC2=CN=C(N)C(=C2)CC=3C=C(C=C(C3)C)C)CC(=O)CCCC4(CCCC4)CC(C)CNC,O=C1OC(C(=O)N(C)C(C(=O)OC(C(=O)N(C)C(C(=O)OC(C(=O)N(C)C1C)CCCCC)C)CCCCC)C)CCCCC,O=C1OC(CC)C(C)C2OC2(C=CC(=O)C(C)CC(CC(O)CC(=O)C)C(OC3OC(C)CC(N(C)C)C3O)C(C)C(O)C1)C,O=CCC1CC(C)C(O)C=CC2(OC2C(C)C(OC(=O)CC(OC(=O)CC)C(C)C1OC3OC(C)CC(N(C)C)C3O)CC)C,O=C1OC(C(=O)NC(C(=O)OC(C(=O)NC(C(=O)OC(C(=O)NC1CC(C)C)C(C)C)CC(C)C)C(C)C)CC(C)C)C(C)C,O=C1OC(C(=O)N(C)C(C(=O)OC(C(=O)N(C)C(C(=O)OC(C(=O)N(C)C1C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C,O=C(C=CCCC)CCC1=CC(OC2CCCC2)=C(O)C3=C1C#CC4CC#CCC(C)CCC3C5CC(C=CC5OC)C4N=C(N)N,O=C(C=CCCC)CCC1=CC(OC2CCCC2)=C(O)C3=C1C#CCC(N=C(N)N)C4C=CC(OC)C5C4C=C6CCC(C)CC6C35,O=C1C2=C3C(CCC4(C)C(CC(CC2)C34O)C(O)(C)C5OC5C(O)(C)C(C)(CO)CCC6=CC=[NH+]C(N)=C6)C7(C)CCC(O)CC17 1237,1237,1237,1237,1237,1237,1237,1237,1237 1.0,0.902133522852777,0.8922252535542435,0.8918873105641153,0.8581154457724086,0.8429696352521165,0.8011239677381751,0.7966689575924026,0.7074208231671941 1.0,0.93766067704642,0.8800040453909194,0.8800040453909194,0.8674321888973462,0.8648054279875991,0.8634608559549195,0.861384520992289,0.8595851173020601,0.8590642211839813,0.8547537676603147,0.8540496434637465,0.8407302445220171,0.8407302445220171,0.8341866661080577,0.830403311241662,0.830403311241662,0.830403311241662,0.8252411374967519,0.8245791369056992,0.8241051916075974,0.8222221154997515,0.8216727169282197,0.8141696139694424,0.7824256257373191,0.7810833610660535,0.7801860447703102,0.7801135836259853,0.7747244931377655,0.7739201763645329,0.7630510516887676,0.761896163783886,0.7582768340404298,0.7452111510277633,0.7372959126655768,0.7372959126655768,0.7368636318248298,0.7368636318248298,0.7340863465066675,0.7271630009802668,0.7216106387247674,0.72020077415859,0.7122687152460205,0.7122687152460205,0.6993368269962874,0.6740304110176489,0.6740304110176489,0.6487850816333999,0.6474435964720485,0.5798966393281363,0.5783388881855461,0.5566899968950549,0.5563453432508169,0.5202980654671621,0.147377477331058 InChI=1S/C21H36O4/c1-16-8-7-10-20(5,24)12-13-21(25-6,19(3,4)23)11-9-17(2)15-18(22)14-16/h8,12-13,17,23-24H,7,9-11,14-15H2,1-6H3,InChI=1S/C21H36O4/c1-4-5-13-16-20(25-19(2)22)17-14-11-9-7-6-8-10-12-15-18-21(23)24-3/h9,11,14,17,20H,4-8,10,12-13,15-16,18H2,1-3H3,InChI=1S/C21H36O4/c1-14(2)17-7-6-12-21(5,25)13-19(23)20(24)16(4)9-11-18(22)15(3)8-10-17/h6-7,14,17-20,22-25H,3-4,8-13H2,1-2,5H3,InChI=1S/C21H36O4/c1-15(2)17-7-6-11-20(4,24)13-18(22)14-21(5,25)12-10-19(23)16(3)8-9-17/h6-7,15,17,19,23-25H,3,8-14H2,1-2,4-5H3,InChI=1S/C21H36O4/c1-13(11-18(23)25-6)7-9-20(4)14(2)8-10-21(5)15(3)19(24)16(22)12-17(20)21/h13-14,16-17,19,22,24H,3,7-12H2,1-2,4-6H3,InChI=1S/C21H36O4/c1-14-17(23)11-21(3)16(12-22)6-5-7-18(21)20(14,2)9-8-15-10-19(24-4)25-13-15/h6,14-15,17-19,22-23H,5,7-13H2,1-4H3,InChI=1S/C21H36O4/c1-15-7-10-21(14-23)17(12-22)5-4-6-18(21)20(15,2)9-8-16-11-19(24-3)25-13-16/h5,15-16,18-19,22-23H,4,6-14H2,1-3H3,InChI=1S/C21H36O4/c1-4-13-9-18(24)19-16(13)10-20(2)7-5-15(14(11-22)12-23)17(20)6-8-21(19,3)25/h6,13-16,18-19,22-25H,4-5,7-12H2,1-3H3,InChI=1S/C21H36O4/c1-12(2)14-8-7-13(3)17-15-11-21(5,23)16(24-6)9-10-20(4,22)19(25-15)18(14)17/h12,14-19,22-23H,3,7-11H2,1-2,4-6H3,InChI=1S/C21H36O4/c1-14(10-13-25-6)8-9-15-20(4)12-7-11-19(2,3)17(20)16(22)18(23)21(15,5)24/h8-10,15-18,22-24H,7,11-13H2,1-6H3,InChI=1S/C21H36O4/c1-14(11-19(22)24-6)7-9-20(4)15(2)8-10-21(5)16(3)12-17(25-23)13-18(20)21/h12,14-15,17-18,23H,7-11,13H2,1-6H3,InChI=1S/C21H36O4/c1-3-4-7-10-18(22)15-13-17-14-16-20(23)19(17)11-8-5-6-9-12-21(24)25-2/h13,15,17-19,22H,3-12,14,16H2,1-2H3,InChI=1S/C21H36O4/c22-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-25-20-21(24)19-23/h8,10,16,18,21-24H,1-7,9,11,13,15,17,19-20H2,InChI=1S/C21H36O4/c1-20(23)16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-25-19-21(24)18-22/h7,9,15,17,20-24H,2-6,8,10,12,14,16,18-19H2,1H3,InChI=1S/C21H36O4/c1-15(12-18(24)25)7-10-19(3)16(2)8-11-21(14-23)17(13-22)6-5-9-20(19,21)4/h6,15-16,22-23H,5,7-14H2,1-4H3,(H,24,25),InChI=1S/C21H36O4/c1-15(2)17(4)13-19(23)16(3)7-6-11-21(5)20(24)9-8-18(10-12-22)14-25-21/h10,16-17,20,22,24H,1,6-9,11-14H2,2-5H3,InChI=1S/C21H36O4/c1-15(2)17(4)13-19(23)16(3)7-6-11-21(5)20(24)9-8-18(10-12-22)14-25-21/h10,15-16,20,22,24H,4,6-9,11-14H2,1-3,5H3,InChI=1S/C21H36O4/c1-15(2)17(4)13-19(23)16(3)7-6-11-21(5)20(24)9-8-18(10-12-22)14-25-21/h10,13,15-16,20,22,24H,6-9,11-12,14H2,1-5H3,InChI=1S/C21H36O4/c1-14(12-19(24)25-5)6-8-16-15(13-22)7-9-17-20(2,3)18(23)10-11-21(16,17)4/h7,14,16-18,22-23H,6,8-13H2,1-5H3,InChI=1S/C21H36O4/c1-17(22)15-13-11-9-7-5-3-4-6-8-10-12-14-16-19-18(2)20(23)25-21(19)24/h17,22H,3-16H2,1-2H3,InChI=1S/C21H36O4/c1-16-8-7-11-19(4,23)12-14-21(18(2,3)24-6)15-13-20(5,25-21)17(22)10-9-16/h8,12,14,17,22-23H,7,9-11,13,15H2,1-6H3,InChI=1S/C21H36O4/c1-14(12-17(23)25-6)8-9-16-20(4)11-7-10-19(2,3)18(20)15(22)13-21(16,5)24/h12,15-16,18,22,24H,7-11,13H2,1-6H3,InChI=1S/C21H36O4/c1-19(18(25)7-9-22)8-6-16-14(10-19)4-5-17-20(2,13-23)11-15(24)12-21(16,17)3/h10,15-18,22-25H,4-9,11-13H2,1-3H3,InChI=1S/C21H36O4/c1-12(22)21(25)9-7-16-15-5-4-13-10-14(23)11-18(24)20(13,3)17(15)6-8-19(16,21)2/h12-18,22-25H,4-11H2,1-3H3,InChI=1S/C21H36O4/c1-5-6-12-15-21(24)17(3)16(2)20(23)18(21)13-10-8-7-9-11-14-19(22)25-4/h18,24H,5-15H2,1-4H3,InChI=1S/C21H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h3-4,6-7,9-10,20,22-23H,2,5,8,11-19H2,1H3,InChI=1S/C21H36O4/c1-19-8-5-14(23)11-13(19)3-4-15-16(19)6-9-20(2)17(15)7-10-21(20,25)18(24)12-22/h13-18,22-25H,3-12H2,1-2H3,InChI=1S/C21H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-20(18-22)19-23/h3-4,6-7,9-10,20,22-23H,2,5,8,11-19H2,1H3,InChI=1S/C21H36O4/c1-14-13-17(23)18-20(2,3)10-6-11-21(18,4)16(14)8-7-15(9-12-22)19(24)25-5/h13,15-18,22-23H,6-12H2,1-5H3,InChI=1S/C21H36O4/c1-11(22)19-17(24)9-15-13-5-4-12-8-16(23)18(25)10-21(12,3)14(13)6-7-20(15,19)2/h11-19,22-25H,4-10H2,1-3H3,InChI=1S/C21H36O4/c1-6-8-10-19(22)24-14-21(15-25-20(23)11-9-7-2)17(4)12-16(3)13-18(21)5/h12,17-18H,6-11,13-15H2,1-5H3,InChI=1S/C21H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h5-10,20,22-23H,2-4,11-19H2,1H3,InChI=1S/C21H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-20(18-22)19-23/h6-7,9-10,12-13,20,22-23H,2-5,8,11,14-19H2,1H3,InChI=1S/C21H36O4/c1-16(2)18(4)13-21(25)17(3)7-5-8-19(14-23)9-6-10-20(15-24)11-12-22/h7,9,11,16,21-25H,4-6,8,10,12-15H2,1-3H3,InChI=1S/C21H36O4/c1-15(2)17(4)13-19(24)16(3)7-6-11-21(5)20(25-21)9-8-18(14-23)10-12-22/h10,16,20,22-23H,6-9,11-14H2,1-5H3,InChI=1S/C21H36O4/c1-15(2)17(4)13-19(24)16(3)7-6-11-21(5)20(25-21)9-8-18(14-23)10-12-22/h10,15-16,20,22-23H,4,6-9,11-14H2,1-3,5H3,InChI=1S/C21H36O4/c1-6-10-11-17(7-2)12-16(5)14-21(9-4)15-18(8-3)19(24-25-21)13-20(22)23/h10-11,14,17-19H,6-9,12-13,15H2,1-5H3,(H,22,23),InChI=1S/C21H36O4/c1-6-10-11-18(7-2)14-17(5)15-21(9-4)16-20(8-3,24-25-21)13-12-19(22)23/h10-13,17-18H,6-9,14-16H2,1-5H3,(H,22,23),InChI=1S/C21H36O4/c1-5-6-13-18-20(23)16(2)17(3)21(18,24)15-12-10-8-7-9-11-14-19(22)25-4/h18,24H,5-15H2,1-4H3,InChI=1S/C21H36O4/c1-14(2)16(4)12-17(23)15(3)8-7-10-20(5)18(24-20)9-11-21(6)19(13-22)25-21/h8,14,17-19,22-23H,4,7,9-13H2,1-3,5-6H3,InChI=1S/C21H36O4/c1-15(2)8-6-5-7-11-25-19-18(24)9-10-21(14-22)13-17(23)12-16(3)20(19,21)4/h12,15,18-19,22,24H,5-11,13-14H2,1-4H3,InChI=1S/C21H36O4/c1-6-10-11-17(7-2)12-16(5)14-21(9-4)15-18(8-3)19(24-25-21)13-20(22)23/h10-11,15-17,19H,6-9,12-14H2,1-5H3,(H,22,23),InChI=1S/C21H36O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(21(24)25)18(2)20(22)23/h10-11,19H,2-9,12-17H2,1H3,(H,22,23)(H,24,25),InChI=1S/C21H36O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(21(24)25)18(2)20(22)23/h13-14,19H,2-12,15-17H2,1H3,(H,22,23)(H,24,25),InChI=1S/C21H36O4/c1-8-16(4)17(5)12-20(25-21(24)11-15(3)13-22)10-14(2)9-18(6)19(7)23/h11,14,17-18,20,22H,4,8-10,12-13H2,1-3,5-7H3,InChI=1S/C21H36O4/c1-3-4-5-6-7-8-9-10-18(22)16-19(23)13-11-17-12-14-21(25-2)20(24)15-17/h12,14-15,18-19,22-24H,3-11,13,16H2,1-2H3,InChI=1S/C21H36O4/c1-3-4-5-6-7-8-9-10-18(22)16-19(23)13-11-17-12-14-20(24)21(15-17)25-2/h12,14-15,18-19,22-24H,3-11,13,16H2,1-2H3,InChI=1S/C21H36O4/c1-14(13-18(23)25-6)12-17(22)21(5)15(2)9-11-19(3)16(21)8-7-10-20(19,4)24/h13,15-17,22,24H,7-12H2,1-6H3,InChI=1S/C21H36O4/c1-12(22)15-7-9-21(25)16-5-4-13-10-14(23)6-8-19(13,2)17(16)11-18(24)20(15,21)3/h12-18,22-25H,4-11H2,1-3H3,InChI=1S/C21H36O4/c1-13(2)18(22)9-6-14(3)17-8-7-15(4)21(17)11-10-16(19(23)12-21)20(24)25-5/h10,13-15,17-19,22-23H,6-9,11-12H2,1-5H3,InChI=1S/C21H36O4/c1-8-13(4)18(22)16(7)19(23)14(5)10-12(3)11-15(6)20-17(9-2)21(24)25-20/h10,13-18,20,22H,8-9,11H2,1-7H3,InChI=1S/C21H36O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(21(24)25)18(2)20(22)23/h10-11H,3-9,12-17H2,1-2H3,(H,22,23)(H,24,25),InChI=1S/C21H36O4/c1-6-10-11-18(7-2)14-17(5)15-21(25,9-4)16-20(24,8-3)13-12-19(22)23/h10-13,15,18,24-25H,6-9,14,16H2,1-5H3,(H,22,23),InChI=1S/C22H32N4/c1-14(2)19-9-17(10-22-25-20-6-7-23-13-21(20)26-22)15(3)8-18(19)12-24-11-16-4-5-16/h6-8,13-14,16-19,24H,4-5,9-12H2,1-3H3,(H,25,26),InChI=1S/C24H33NO/c1-19-10-12-22(13-11-19)24(15-17-26-23(3,4)18-24)14-16-25-20(2)21-8-6-5-7-9-21/h5-13,20,25H,14-18H2,1-4H3/p+1 352.261359632,352.261359632,352.261359632,352.261359632,352.26135963199994,352.26135963199994,352.26135963199994,352.261359632,352.261359632,352.261359632,352.261359632,352.261359632,352.26135963199994,352.26135963199994,352.26135963199994,352.26135963199994,352.26135963199994,352.26135963199994,352.26135963199994,352.26135963199994,352.261359632,352.261359632,352.261359632,352.261359632,352.261359632,352.261359632,352.261359632,352.261359632,352.261359632,352.261359632,352.261359632,352.261359632,352.261359632,352.261359632,352.26135963199994,352.26135963199994,352.261359632,352.261359632,352.261359632,352.261359632,352.26135963199994,352.261359632,352.261359632,352.261359632,352.26135963199994,352.261359632,352.261359632,352.26135963199994,352.26135963199994,352.26135963199994,352.261359632,352.261359632,352.261359632,352.262697024,352.26349112809 CNP0149376,CNP0155885,CNP0132691,CNP0234118,CNP0416987,CNP0363826,CNP0138899,CNP0154200,CNP0351416,CNP0349198,CNP0269634,CNP0366956,CNP0153594,CNP0329423,CNP0302075,CNP0123793,CNP0150659,CNP0358596,CNP0313905,CNP0280664,CNP0427910,CNP0289884,CNP0420223,CNP0143612,CNP0236152,CNP0121104,CNP0187485,CNP0180628,CNP0166856,CNP0219230,CNP0334575,CNP0389351,CNP0129896,CNP0137074,CNP0203225,CNP0307891,CNP0136940,CNP0436165,CNP0192200,CNP0156678,CNP0434837,CNP0317642,CNP0242566,CNP0257670,CNP0435115,CNP0264598,CNP0294205,CNP0306148,CNP0197948,CNP0294803,CNP0229235,CNP0281828,CNP0189676,CNP0176567,CNP0052546 C21H36O4,C21H36O4,C21H36O4,C21H36O4,C21H36O4,C21H36O4,C21H36O4,C21H36O4,C21H36O4,C21H36O4,C21H36O4,C21H36O4,C21H36O4,C21H36O4,C21H36O4,C21H36O4,C21H36O4,C21H36O4,C21H36O4,C21H36O4,C21H36O4,C21H36O4,C21H36O4,C21H36O4,C21H36O4,C21H36O4,C21H36O4,C21H36O4,C21H36O4,C21H36O4,C21H36O4,C21H36O4,C21H36O4,C21H36O4,C21H36O4,C21H36O4,C21H36O4,C21H36O4,C21H36O4,C21H36O4,C21H36O4,C21H36O4,C21H36O4,C21H36O4,C21H36O4,C21H36O4,C21H36O4,C21H36O4,C21H36O4,C21H36O4,C21H36O4,C21H36O4,C21H36O4,C22H32N4,C24H34NO+ nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Fatty Acyls,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Fatty Acyls,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,Benzene and substituted derivatives 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1.0,0.3659944495193585 InChI=1S/C26H50O4/c27-25(28)23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-24-26(29)30/h1-24H2,(H,27,28)(H,29,30)/p-2,InChI=1S/C29H45NO/c1-20(2)22-7-11-26(4)19-24(17-21(3)25(26)18-22)29-13-9-23-8-12-28(14-15-29,10-6-16-31)27(23,5)30-29/h17,22-23,30-31H,1,6-16,18-19H2,2-5H3/p+1 424.35635717582,424.35739151209 CNP0204149,CNP0113487 C26H48O4-2,C29H46NO+ nan,nan O=C([O-])CCCCCCCCCCCCCCCCCCCCCCCCC(=O)[O-],OCCCC12CCC3CCC(C4=CC(=C5CC(C(=C)C)CCC5(C)C4)C)(CC1)[NH2+]C32C 1814,1814 1.0,0.5992787808381983 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C19H24O5,C19H24O5,C19H24O5,C19H24O5,C19H24O5,C19H24O5,C19H24O5,C19H24O5,C19H24O5,C19H24O5,C19H24O5,C19H24O5,C19H24O5,C19H24O5,C19H24O5,C19H24O5,C19H24O5,C19H24O5,C19H24O5,C19H24O5,C19H24O5,C19H24O5,C19H24O5,C19H24O5,C19H24O5,C19H24O5,C19H24O5,C18H24N2O2S,C19H24O5,C19H24O5,C19H24O5,C19H24O5,C19H24O5,C19H24O5,C19H24O5,C19H24O5,C19H24O5,C19H24O5,C19H24O5,C19H24O5,C19H24O5,C19H24O5,C19H24O5,C19H24O5,C19H24O5,C19H24O5,C19H24O5,C19H24O5,C19H24O5,C19H24O5,C19H24O5,C15H20N6O3,C19H24O5,C19H24O5,C19H24O5,C19H24O5,C19H24O5,C19H24O5,C19H24O5,C19H24O5,C19H24O5,C19H24O5,C19H24O5,C19H24O5,C19H24O5,C19H24O5,C19H24O5,C19H24O5,C19H24O5,C19H24O5,C19H24O5,C19H24O5,C19H24O5,C19H24O5,C19H24O5,C19H24O5,C19H24O5,C19H24O5,C19H24O5,C19H24O5,C19H24O5,C19H24O5,C19H24O5,C17H22N3O4-,C19H24O5,C19H24O5,C19H24O5,C19H24O5,C19H24O5,C19H24O5,C19H24O5,C19H24O5,C19H24O5,C19H24O5,C19H24O5,C19H24O5,C19H24O5,C19H24O5,C15H20N6O3,C19H24O5,C19H24O5,C19H24O5,C19H24O5,C19H24O5,C19H24O5,C19H24O5,C19H24O5,C19H24O5,C19H24O5,C19H24O5,C19H24O5,C19H24O5,C19H24O5,C19H24O5,C19H24O5,C15H20N6O3,C14H24N2O7,C19H24O5,C26H20,C19H24O5,C20H20N4O,C20H20N4O,C19H24O5,C20H20N4O,C20H20N4O,C19H24O5,C19H24O5,C20H20N4O,C19H24O5,C19H24O5,C19H24O5,C19H24O5,C19H24O5,C19H24O5,C19H24O5,C20H20N4O,C19H24O5,C15H28N2O2S2,C19H24O5 nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,Coumarins and derivatives,nan,nan,nan,nan,nan,Benzene and substituted derivatives,nan,Benzofurans,nan,nan,Isobenzofurans,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,Naphthofurans,nan,nan,Prenol lipids,nan,nan,Naphthopyrans,nan,nan,Prenol lipids,Prenol lipids,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,Coumarins and derivatives,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Stilbenes,nan,nan,nan,nan,nan,nan 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InChI=1S/C22H40O5/c1-2-3-5-9-17-13-14-18(21(25)16-17)10-6-4-7-11-19(22(26)27)20(24)12-8-15-23/h13-14,17-21,23-25H,2-12,15-16H2,1H3,(H,26,27),InChI=1S/C22H40O5/c1-6-27-22(5)13-11-18(16(2)3)14-20(25)21(4,26)12-7-8-17(15-23)9-10-19(22)24/h8,14,16,19-20,23-26H,6-7,9-13,15H2,1-5H3,InChI=1S/C23H36N4O/c1-25(2)21-8-6-18(7-9-21)23(28)24-15-22-14-19-10-13-27(22)17-20(19)16-26-11-4-3-5-12-26/h6-9,19-20,22H,3-5,10-17H2,1-2H3,(H,24,28),InChI=1S/C23H34N4O/c1-26-23(13-22(25-26)17-6-3-2-4-7-17)21-16-27-10-9-18(21)12-19(27)14-24-15-20-8-5-11-28-20/h5,8,11,13,17-19,21,24H,2-4,6-7,9-10,12,14-16H2,1H3/p+2,InChI=1S/C23H36N4O/c1-23(2)18-26(22(28)24-15-19-9-5-3-6-10-19)17-21-16-25(13-14-27(21)23)20-11-7-4-8-12-20/h3,5-6,9-10,20-21H,4,7-8,11-18H2,1-2H3,(H,24,28),InChI=1S/C22H40O5/c1-5-19(4)22(25)27-17-20(23)16-26-21(24)15-13-11-9-7-6-8-10-12-14-18(2)3/h5,18,20,23H,6-17H2,1-4H3,InChI=1S/C25H37NO2/c1-22-10-15-6-7-18(22)21(27)25-12-16-4-3-9-26-20(16)17-5-2-8-23(17,25)13-19(25)24(28,11-15)14-22/h6-7,15-21,26-28H,2-5,8-14H2,1H3/p+1 384.2875743799999,384.28757438,384.288911772,384.28781461218,384.288911772,384.28757438,384.28970587609 CNP0095644,CNP0435039,CNP0004441,CNP0051471,CNP0108785,CNP0127128,CNP0360981 C22H40O5,C22H40O5,C23H36N4O,C23H36N4O+2,C23H36N4O,C22H40O5,C25H38NO2+ nan,nan,nan,nan,nan,nan,nan O=C(O)C(CCCCCC1C=CC(CCCCC)CC1O)C(O)CCCO,OCC1=CCCC(O)(C)C(O)C=C(CCC(OCC)(C)C(O)CC1)C(C)C,O=C(NCC1N2CCC(C1)C(CN3CCCCC3)C2)C4=CC=C(C=C4)N(C)C,N1=C(C=C(N1C)C2C[NH+]3CCC2CC3C[NH2+]CC=4OC=CC4)C5CCCCC5,O=C(NCC=1C=CC=CC1)N2CC3N(CCN(C3)C4CCCCC4)C(C)(C)C2,O=C(OCC(O)COC(=O)CCCCCCCCCCC(C)C)C(=CC)C,OC1C2C=CC3CC(O)(CC2(C)C3)C4CC56CCCC6C7[NH2+]CCCC7CC145 1274,1274,1274,1274,1274,1274,1274 1.0,0.9946201229285945,0.6587084851821319,0.6206649228630128,0.561140376681766,0.703248615052298,0.4995463160691673 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CNP0304656,CNP0152751,CNP0419588,CNP0411754,CNP0267824,CNP0212737,CNP0431057,CNP0113297,CNP0078855,CNP0079188,CNP0133996,CNP0133989,CNP0330392,CNP0092237,CNP0120375,CNP0427382,CNP0436666,CNP0087688,CNP0183261,CNP0307711,CNP0303593,CNP0360799,CNP0182442,CNP0221530,CNP0126806,CNP0312791,CNP0292020,CNP0303897,CNP0216721,CNP0321163,CNP0107986,CNP0234773,CNP0334499,CNP0426551,CNP0151311,CNP0149864,CNP0172161,CNP0296415,CNP0309478,CNP0248133,CNP0013393,CNP0241962,CNP0279079,CNP0086448,CNP0134655,CNP0203555,CNP0045210,CNP0430660,CNP0212365,CNP0192813,CNP0114907,CNP0272160,CNP0420226,CNP0332217,CNP0180453,CNP0143336,CNP0237190,CNP0080785,CNP0193114,CNP0162706,CNP0034653,CNP0323856,CNP0371685,CNP0378724,CNP0370578,CNP0141429,CNP0287529,CNP0250054,CNP0196063,CNP0134289,CNP0062147,CNP0287074,CNP0167049,CNP0069302,CNP0011202 C25H38O5,C25H38O5,C25H38O5,C25H38O5,C25H38O5,C25H38O5,C25H38O5,C25H38O5,C25H38O5,C25H38O5,C25H38O5,C25H38O5,C25H38O5,C25H38O5,C25H38O5,C25H38O5,C25H38O5,C25H38O5,C25H38O5,C25H38O5,C25H38O5,C25H38O5,C25H38O5,C25H38O5,C25H38O5,C25H38O5,C25H38O5,C25H38O5,C25H38O5,C25H38O5,C25H38O5,C25H38O5,C25H38O5,C25H38O5,C25H38O5,C25H38O5,C25H38O5,C25H38O5,C25H38O5,C25H38O5,C21H34N6O3,C25H38O5,C25H38O5,C25H38O5,C25H38O5,C25H38O5,C23H36N3O4+,C25H38O5,C23H36N3O4+,C25H38O5,C25H38O5,C25H38O5,C25H38O5,C25H38O5,C25H38O5,C25H38O5,C25H38O5,C25H38O5,C25H38O5,C25H38O5,C25H38O5,C25H38O5,C25H38O5,C25H38O5,C25H38O5,C25H38O5,C25H38O5,C25H38O5,C25H38O5,C25H38O5,C25H38O5,C25H38O5,C25H38O5,C26H34N4O,C26H34N4O nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Steroids and steroid derivatives,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Steroids and steroid derivatives,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan 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428.313789128,428.313789128,428.313789128,428.3159206240899,428.31110376,428.31110376,428.31512652,428.313789128,428.3137891279999,428.3137891279999,428.3159206240899,428.3159206240899,428.31592062409,428.31592062409,428.31592062409 CNP0003269,CNP0131798,CNP0191355,CNP0057056,CNP0216716,CNP0337034,CNP0120711,CNP0042976,CNP0083115,CNP0083147,CNP0295679,CNP0069350,CNP0169863,CNP0064600,CNP0050661 C24H44O6,C24H44O6,C24H44O6,C27H42NO3+,C20H40N6O4,C20H40N6O4,C25H40N4O2,C24H44O6,C24H44O6,C24H44O6,C27H42NO3+,C27H42NO3+,C27H42NO3+,C27H42NO3+,C27H42NO3+ nan,nan,nan,nan,Carboxylic acids and derivatives,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan O=C(OC(CO)COC(C(=O)O)C)CCCCCCCC=CCCCCCCCC,O=C(OCC(O)C1OCC(O)C1O)CCCCCCCC=CCCCCCCCC,O(CCCCCCCCCCCC)CC1OC2OC(OC2C3OC(OC13)(C)C)(C)C,O=C1C2=C(C)C3(OC4CC(C)C[NH2+]C4C3C)CCC2C5CCC6CC(O)CCC6(C)C15,N=C(N)NCCCC(N=C(O)C(N=C(O)C(N=C(O)C)CC(C)C)CC(C)C)CO,N=C(N)NCCCC(N=C(O)C(N=C(O)C(N=C(O)C)CC(C)C)C(C)CC)CO,O=C(NCC=1C=CC=CC1)NCC2C=C(C)C(CC(=O)NCCN(C)C)CC2C(C)C,O=C(O)C(C)C1OOC(C)(CCCC(C)CCCC(OO)(C)CCC=C(C)C)CC1,O=C(O)C=CCCCCCCCCCCCCCCCOC1OC(C)C(O)CC1O,O=C(O)C=CCCCCCCCCCCCCCC(OC1OC(C)C(O)CC1O)C,O=C1CCC2(C)C(C(=O)CC3C4CCC5C(C[NH+]6CC(C)CCC6C5(O)C)C4CC32)C1,O=C1CC2C3C(=C(C)C4(OC5CC(C)C[NH2+]C5C4C)CC3)CC2C6(C)CCC(O)CC16,O=C(OC1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C)CC[NH+]5CCCCC5,O=C(OC)C1(C)CCCC2(C)C(C(=C)CCC12)CCC=3C=COC3C[NH+]4CCCCC4,O=C(OC1CC2=CCC3C4CCC(=O)C4(C)CCC3C2(C)CC1)CC[NH+]5CCCCC5 1277,1277,1277,1277,1277,1277,1277,1277,1277,1277,1277,1277,1277,1277,1277 0.9662699701939855,1.0,0.5734226658745013,0.5290595491670639,0.39253483655338656,0.39253483655338656,0.4020845009649307,0.5109664510572101,0.567240744207966,0.567240744207966,0.27541333860093875,0.33770383074173604,0.40462293959759665,0.2017600845082284,0.4534947184913819 1.0,1.0,1.0 InChI=1S/C23H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21-19-17-20-22(24)23(21)25/h7-8,17,19-20,24-25H,2-6,9-16,18H2,1H3/b8-7-,InChI=1S/C23H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21-19-17-20-22(24)23(21)25/h7-8,17,19-20,24-25H,2-6,9-16,18H2,1H3/b8-7-,InChI=1S/C23H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21-19-17-20-22(24)23(21)25/h7-8,17,19-20,24-25H,2-6,9-16,18H2,1H3/b8-7- ,, CCMSLIB00004698246,CCMSLIB00004698246,CCMSLIB00004698246 ,, Phenols,Phenols,Phenols CCCCCC/C=C\CCCCCCCCCc1cccc(O)c1O,CCCCCC/C=C\CCCCCCCCCc1cccc(O)c1O,CCCCCC/C=C\CCCCCCCCCc1cccc(O)c1O 1391,1391,1391 1.0,1.0,1.0 1.0,0.985103007822708,0.960551130624531,0.9537694003583496,0.94054027155088,0.9294166131233684,0.9034993419498232,0.8960530058603166,0.8942863902255461,0.8560671472089117,0.8559381838245952,0.8432532851671606,0.8405003599374345,0.8311741974794388,0.823801996048925,0.8156016221300959,0.8031763865887284,0.7782814371947704,0.7777162583471544,0.7736135317370265,0.7672738254817818,0.7595748419727715,0.7557637459651831,0.7539207429335445,0.7491971542679756,0.738786638597011,0.7265283450286791,0.7230388868555812,0.7088800401066147,0.7070166187122031,0.6840215756721593,0.6804604415366957,0.6635401333740054,0.6358371934793057,0.6264198353997029,0.5980921894445843,0.5906781764801837,0.5800542242496595,0.5750357167615563,0.5740442139962334,0.5729401569443014,0.5674265047567241,0.5497299264016411,0.4573666870115699 InChI=1S/C25H35NO4/c1-6-7-8-9-18-15(3)13-17-12-14(2)10-11-19(17)25(18,5)23(29)20-22(28)21(16(4)27)26-24(20)30/h6-9,13-14,16-19,21,27,29H,10-12H2,1-5H3,(H,26,30),InChI=1S/C24H35N3O3/c1-2-3-4-8-12-25-22-15-23(29)21(16-28)20(22)14-18-11-13-26-24(27-18)17-30-19-9-6-5-7-10-19/h5-7,9-11,13,20-23,25,28-29H,2-4,8,12,14-17H2,1H3,InChI=1S/C25H35NO4/c1-6-7-8-9-18-16(3)13-17-12-15(2)10-11-19(17)25(18,4)23(29)21-22(28)20(14-27)26(5)24(21)30/h6-9,13,15,17-20,27,29H,10-12,14H2,1-5H3,InChI=1S/C25H35NO4/c1-6-7-8-9-18-16(3)13-17-12-15(2)10-11-19(17)25(18,4)23(29)21-22(28)20(14-27)26(5)24(21)30/h6-9,13,15,17-20,27-28H,10-12,14H2,1-5H3,InChI=1S/C24H35N3O3/c1-17(2)11-9-7-5-4-6-8-10-12-19(28)14-13-18-15-20-22(29)16-21(25-3)24(30)23(20)27-26-18/h13-17,19,25,28H,4-12H2,1-3H3,InChI=1S/C24H35N3O3/c1-5-25-23(30)27-11-9-17(13-22(28)29)18(15-27)12-21-20-14-19(24(2,3)4)7-6-16(20)8-10-26-21/h6-7,14,17-18H,5,8-13,15H2,1-4H3,(H,25,30)(H,28,29),InChI=1S/C24H35N3O3/c1-4-17(2)11-9-7-5-6-8-10-12-19(28)14-13-18-15-20-22(29)16-21(25-3)24(30)23(20)27-26-18/h13-17,19,25,28H,4-12H2,1-3H3,InChI=1S/C24H35N3O3/c1-30-15-14-26(17-19-8-7-13-25-12-6-5-11-22(19)25)24(29)20-16-23(28)27(18-20)21-9-3-2-4-10-21/h2-4,9-10,19-20,22H,5-8,11-18H2,1H3,InChI=1S/C24H35N3O3/c1-24(2,3)10-12-25-21-14-22(29)20(15-28)19(21)13-17-9-11-26-23(27-17)16-30-18-7-5-4-6-8-18/h4-9,11,19-22,25,28-29H,10,12-16H2,1-3H3,InChI=1S/C24H35N3O3/c1-30-15-7-14-26(17-20-9-6-13-25-12-5-4-11-22(20)25)23(28)18-27-16-19-8-2-3-10-21(19)24(27)29/h2-3,8,10,20,22H,4-7,9,11-18H2,1H3,InChI=1S/C24H35N3O3/c1-18(27-17-19-8-3-4-10-21(19)24(27)29)23(28)26(14-15-30-2)16-20-9-7-13-25-12-6-5-11-22(20)25/h3-4,8,10,18,20,22H,5-7,9,11-17H2,1-2H3,InChI=1S/C25H35NO4/c1-16-6-5-10-25(2)14-23-18(13-20(16)25)19(24(27)30-23)15-26-11-9-17-7-8-21(28-3)22(12-17)29-4/h7-8,12-13,16,18-19,23,26H,5-6,9-11,14-15H2,1-4H3,InChI=1S/C25H35NO4/c1-17(2)8-6-9-18(3)10-7-11-20(27)15-21-23-19(12-13-26(21)4)14-22-24(25(23)28-5)30-16-29-22/h8,10,14,21H,6-7,9,11-13,15-16H2,1-5H3,InChI=1S/C24H35N3O3/c1-29-16-15-27(17-19-7-6-13-25-12-4-3-8-21(19)25)24(28)18-26-14-11-20-22(26)9-5-10-23(20)30-2/h5,9-11,14,19,21H,3-4,6-8,12-13,15-18H2,1-2H3,InChI=1S/C25H35NO4/c1-16(2)7-9-18(10-8-17(3)4)21(27)14-20-23-19(11-12-26(20)5)13-22-24(25(23)28-6)30-15-29-22/h7-8,13,18,20H,9-12,14-15H2,1-6H3,InChI=1S/C24H35N3O3/c1-30-22-10-3-2-7-18(22)11-14-27-17-20(15-23(27)28)24(29)25-16-19-8-6-13-26-12-5-4-9-21(19)26/h2-3,7,10,19-21H,4-6,8-9,11-17H2,1H3,(H,25,29),InChI=1S/C25H35NO4/c1-15(27)28-17-8-10-23(4)16(12-17)6-7-18-19(23)9-11-24(5)20(18)13-21-25(24,14-26)30-22(2,3)29-21/h6,17-21H,7-13H2,1-5H3,InChI=1S/C24H35N3O3/c1-25(15-18-9-7-13-26-12-6-5-10-21(18)26)24(29)20-14-23(28)27(17-20)16-19-8-3-4-11-22(19)30-2/h3-4,8,11,18,20-21H,5-7,9-10,12-17H2,1-2H3,InChI=1S/C24H35N3O3/c1-30-23(29)19-7-5-6-18(10-19)12-25-13-21-11-22(28)14-27(21)24(15-25)16-26(17-24)20-8-3-2-4-9-20/h5-7,10,20-22,28H,2-4,8-9,11-17H2,1H3,InChI=1S/C25H35NO4/c1-16-13-24(3)21-17(2)25(16,15-29-23(27)26-18-9-5-4-6-10-18)14-28-22(21)19-11-7-8-12-20(19)30-24/h7-8,11-12,16-18,21-22H,4-6,9-10,13-15H2,1-3H3,(H,26,27),InChI=1S/C24H35N3O3/c28-24(25-14-20-17-29-22-8-1-2-9-23(22)30-20)27(15-18-10-11-18)16-19-6-5-13-26-12-4-3-7-21(19)26/h1-2,8-9,18-21H,3-7,10-17H2,(H,25,28),InChI=1S/C24H35N3O3/c1-25(16-18-7-6-14-27-13-5-4-8-21(18)27)24(29)20-15-22(28)26(2)23(20)17-9-11-19(30-3)12-10-17/h9-12,18,20-21,23H,4-8,13-16H2,1-3H3,InChI=1S/C24H35N3O3/c1-16(2)22-13-19(17(3)12-20(22)15-27(4)10-11-28)14-23-25-26-24(30-23)18-6-8-21(29-5)9-7-18/h6-9,12,16,19-20,22,28H,10-11,13-15H2,1-5H3,InChI=1S/C24H35N3O3/c1-29-15-14-27(17-20-6-5-12-25-11-4-3-7-22(20)25)24(28)18-26-13-10-19-16-21(30-2)8-9-23(19)26/h8-10,13,16,20,22H,3-7,11-12,14-15,17-18H2,1-2H3,InChI=1S/C24H35N3O3/c1-16(2)22-13-19(17(3)12-20(22)15-25-10-11-28-4)14-23-26-27-24(30-23)18-6-8-21(29-5)9-7-18/h6-9,12,16,19-20,22,25H,10-11,13-15H2,1-5H3,InChI=1S/C25H35NO4/c1-15-9-8-12-18-13-20-21(23(28)25(15,18)3)19(24(29)30-20)14-26(4)16(2)22(27)17-10-6-5-7-11-17/h5-7,10-12,15-16,19-23,27-28H,8-9,13-14H2,1-4H3,InChI=1S/C25H35NO4/c1-2-26-25(30)13-9-4-3-8-12-21-22(24(29)18-23(21)28)17-16-20(27)15-14-19-10-6-5-7-11-19/h3,5-8,10-11,16-17,21-24,28-29H,2,4,9,12-15,18H2,1H3,(H,26,30),InChI=1S/C25H35NO4/c1-5-26-20-16-8-18-23(4)7-6-14(11-29-22(23)26)25(18,20)19-9-17(30-13(3)27)15-10-24(16,19)21(28)12(15)2/h14-22,28H,2,5-11H2,1,3-4H3,InChI=1S/C24H35N3O3/c1-17(2)22-14-19(15-23(28)27-9-11-30-12-10-27)18(3)13-20(22)16-25-24(29)26-21-7-5-4-6-8-21/h4-8,13,17,19-20,22H,9-12,14-16H2,1-3H3,(H2,25,26,29),InChI=1S/C24H35N3O3/c28-24(25-20-9-10-22-23(15-20)30-14-4-13-29-22)27(16-18-7-8-18)17-19-5-3-12-26-11-2-1-6-21(19)26/h9-10,15,18-19,21H,1-8,11-14,16-17H2,(H,25,28),InChI=1S/C25H35NO4/c1-14-11-26-12-17-6-4-16-5-7-19-20(23(28)29-3)10-25(21(16)19)22(26)18(14)8-9-24(17,25)13-30-15(2)27/h14,17-20,22H,4-13H2,1-3H3,InChI=1S/C25H35NO4/c1-16-10-11-20-18(14-26(4)15-23(2,28)17-8-6-5-7-9-17)21(27)29-25(20)19(16)12-13-24(3)22(25)30-24/h5-9,16,18-20,22,28H,10-15H2,1-4H3,InChI=1S/C25H35NO4/c1-16(22(27)17-8-5-4-6-9-1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413.2566086,413.26784198,413.2566086,413.2566086,413.26784198,413.26784198,413.26784198,413.26784198000007,413.26784198,413.26784198000007,413.26784198000007,413.2566086,413.2566086,413.26784198,413.2566086,413.26784198,413.2566086,413.26784198000007,413.26784198000007,413.2566086000001,413.26784198000007,413.26784198000007,413.26784198,413.26784198,413.26784198,413.2566086,413.2566086000001,413.2566086,413.26784198,413.26784198000007,413.2566086,413.2566086,413.2566086,413.26540213618006,413.26784198000007,413.2566086,413.26784198,413.2566086,413.26595071609006,413.2566086,413.2566086,413.26784198000007,413.26784198000007,413.2566086 CNP0355261,CNP0005874,CNP0317637,CNP0302295,CNP0140413,CNP0294019,CNP0239162,CNP0143907,CNP0079594,CNP0229513,CNP0345859,CNP0225955,CNP0367358,CNP0319324,CNP0227271,CNP0320125,CNP0278240,CNP0409425,CNP0016379,CNP0138337,CNP0413742,CNP0278663,CNP0015499,CNP0412149,CNP0015519,CNP0367896,CNP0350168,CNP0286553,CNP0043201,CNP0199931,CNP0202150,CNP0393545,CNP0245789,CNP0059290,CNP0050611,CNP0425245,CNP0278513,CNP0432472,CNP0210923,CNP0341554,CNP0424514,CNP0263110,CNP0068101,CNP0424917 C25H35NO4,C24H35N3O3,C25H35NO4,C25H35NO4,C24H35N3O3,C24H35N3O3,C24H35N3O3,C24H35N3O3,C24H35N3O3,C24H35N3O3,C24H35N3O3,C25H35NO4,C25H35NO4,C24H35N3O3,C25H35NO4,C24H35N3O3,C25H35NO4,C24H35N3O3,C24H35N3O3,C25H35NO4,C24H35N3O3,C24H35N3O3,C24H35N3O3,C24H35N3O3,C24H35N3O3,C25H35NO4,C25H35NO4,C25H35NO4,C24H35N3O3,C24H35N3O3,C25H35NO4,C25H35NO4,C25H35NO4,C22H33N6O2+2,C24H35N3O3,C25H35NO4,C24H35N3O3,C25H35NO4,C22H33N6O2+,C25H35NO4,C25H35NO4,C24H35N3O3,C24H35N3O3,C25H35NO4 nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,Tetrahydroisoquinolines,nan,nan,nan,nan,nan,nan,nan,Quinolizines,nan,nan,nan,nan,nan,nan,nan,nan,nan,Azaspirodecane derivatives,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,Steroids and steroid derivatives,nan,nan,nan,nan O=C1NC(C(=O)C1=C(O)C2(C)C(C=CC=CC)C(=CC3CC(C)CCC32)C)C(O)C,OCC1C(O)CC(NCCCCCC)C1CC2=NC(=NC=C2)COC=3C=CC=CC3,O=C1C(C(=O)C(N1C)CO)=C(O)C2(C)C(C=CC=CC)C(=CC3CC(C)CCC32)C,O=C1C(C(=O)C2(C)C(C=CC=CC)C(=CC3CC(C)CCC32)C)=C(O)C(N1C)CO,O=C1C=C(NC)C(=O)C2=NN=C(C=CC(O)CCCCCCCCCC(C)C)C=C12,O=C(O)CC1CCN(C(=O)NCC)CC1CC2=NCCC=3C=CC(=CC23)C(C)(C)C,O=C1C=C(NC)C(=O)C2=NN=C(C=CC(O)CCCCCCCCC(C)CC)C=C12,O=C1N(C=2C=CC=CC2)CC(C(=O)N(CCOC)CC3CCCN4CCCCC43)C1,OCC1C(O)CC(NCCC(C)(C)C)C1CC2=NC(=NC=C2)COC=3C=CC=CC3,O=C1C=2C=CC=CC2CN1CC(=O)N(CCCOC)CC3CCCN4CCCCC43,O=C1C=2C=CC=CC2CN1C(C(=O)N(CCOC)CC3CCCN4CCCCC43)C,O=C1OC2CC3(C(=CC2C1CNCCC4=CC=C(OC)C(OC)=C4)C(C)CCC3)C,O=C(CCC=C(C)CCC=C(C)C)CC1C2=C(OC)C=3OCOC3C=C2CCN1C,O=C(N(CCOC)CC1CCCN2CCCCC21)CN3C=CC=4C(OC)=CC=CC43,O=C(CC1C2=C(OC)C=3OCOC3C=C2CCN1C)C(CC=C(C)C)CC=C(C)C,O=C(NCC1CCCN2CCCCC21)C3CC(=O)N(CCC=4C=CC=CC4OC)C3,N#CC12OC(OC2CC3C4CC=C5CC(OC(=O)C)CCC5(C)C4CCC31C)(C)C,O=C1N(CC=2C=CC=CC2OC)CC(C(=O)N(C)CC3CCCN4CCCCC43)C1,O=C(OC)C1=CC=CC(=C1)CN2CC3N(CC(O)C3)C4(C2)CN(C4)C5CCCCC5,O=C(OCC12COC3C=4C=CC=CC4OC(C)(CC1C)C3C2C)NC5CCCCC5,O=C(NCC1OC=2C=CC=CC2OC1)N(CC3CC3)CC4CCCN5CCCCC54,O=C1N(C)C(C2=CC=C(OC)C=C2)C(C(=O)N(C)CC3CCCN4CCCCC43)C1,OCCN(C)CC1C=C(C)C(CC2=NN=C(O2)C=3C=CC(OC)=CC3)CC1C(C)C,O=C(N(CCOC)CC1CCCN2CCCCC21)CN3C=CC=4C=C(OC)C=CC43,N=1N=C(OC1C=2C=CC(OC)=CC2)CC3C(=CC(CNCCOC)C(C3)C(C)C)C,O=C1OC2CC3=CCCC(C)C3(C)C(O)C2C1CN(C)C(C)C(O)C=4C=CC=CC4,O=C(C=CC1C(O)CC(O)C1CC=CCCCC(=O)NCC)CCC=2C=CC=CC2,O=C(OC1CC2C3(CC1C(=C)C3O)C4CC5C6(C)CCC7COC6N(CC)C4C752)C,O=C(NC=1C=CC=CC1)NCC2C=C(C)C(CC(=O)N3CCOCC3)CC2C(C)C,O=C(NC1=CC=C2OCCCOC2=C1)N(CC3CC3)CC4CCCN5CCCCC54,O=C(OCC12CCC3C(C)CN4CC2CCC5=C6C(CC5)C(C(=O)OC)CC61C43)C,O=C1OC23C4OC4(C)CCC3C(C)CCC2C1CN(C)CC(O)(C=5C=CC=CC5)C,O=C1OC2CC3(C)CCCC4(OC4)C3CC2C1CN(C)C(C)C(O)C=5C=CC=CC5,O=C(N1CCC(CC1)[NH+]2CCCC2[C]3[N][C]([N]O3)[C]4[CH][CH][NH2+][C]([CH]4)N5CCCC5)C,O=C(O)CC1CCN(C(=O)C2CCC2)CC1CCN3CCN(C=4C=CC=CC4)CC3,O=C(OC1CC2C3(C=NC(CC(=O)C)C2(C)CCC3)C4CC5C(=C)C(O)C14CC5)C,O=C1C(=CC=C2N1CC3CN(C(=O)CC(C)(C)C)CC2C3)NC(=O)C4CCCCC4,O=C1C(OC)=C(OC)NC(=C1C)CC=C(C)CC=CC(=CC(C(=O)C(=CC)C)C)C,O=C(N)C1CCN(C(=O)C2C[NH+]3CCC2CC3CN4N=NC(=C4)C5=CCCC5)CC1,O=C(ON=C(C1=CCC2C3CC=C4CC(OC(=O)C)CCC4(C)C3CCC12C)C)C,O=C(OC1C(=C)C2CCC13C(O)CC4C5(C=NC(CC(=O)C)C4(C)CCC5)C3C2)C,O=C(NC1CCC2(C)CCC(C(O)C2C1C)C(C(=O)NC3CC3)C)C4=NC=CC=C4,O=C(NC1CCC2(C)CCC(C(O)C2C1C)C(C(=O)NC3CC3)C)C=4C=CN=CC4,O=C(OC1C(=C)C2CC3C4N5CC6(C)CCCC47C(C2O)C13CC5(O)C67)C(C)CC 1518,1518,1518,1518,1518,1518,1518,1518,1518,1518,1518,1518,1518,1518,1518,1518,1518,1518,1518,1518,1518,1518,1518,1518,1518,1518,1518,1518,1518,1518,1518,1518,1518,1518,1518,1518,1518,1518,1518,1518,1518,1518,1518,1518 1.0,0.9806223781381568,0.9858251347624811,0.9790031715288177,0.9518828055473987,0.9512855271539512,0.9341512914132448,0.9283255901422944,0.9371484114779306,0.912787189547332,0.9122952388163164,0.9371281464832341,0.9333012465679356,0.8996690126114524,0.9260571003923896,0.9001664070644275,0.9209360809259356,0.8825387886471857,0.8739471230293723,0.8904902178454095,0.8686493736867876,0.8803545692322255,0.8667717645611293,0.8630007228091123,0.8633535739141921,0.8829980642646259,0.9243955263124445,0.8626583806395952,0.8476891961040832,0.8407233631331908,0.8540696818387943,0.8346124605454575,0.8355576463905026,0.7993955437723832,0.8003417421066695,0.8021148962907324,0.7828109039612192,0.790309714848843,0.7746743981251535,0.8020344539489477,0.7911595342532681,0.7753561041470233,0.7662126791818179,0.7371130330453872 1.0 InChI=1S/C24H38O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h4,9,14-21,25-26H,5-8,10-13H2,1-3H3,(H,27,28)/b9-4+/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1 CCMSLIB00005464897 Steroids and steroid derivatives C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)[C@@H](O)C[C@@]3([H])[C@@]2([H])CC[C@@]4([H])[C@]3(C)CC[C@@H](O)C4)/C=C/C(O)=O 1514 1.0 1.0 InChI=1S/C15H18O7/c16-8-10-12(18)13(19)14(20)15(21-10)22-11(17)7-6-9-4-2-1-3-5-9/h1-7,10,12-16,18-20H,8H2/b7-6+/t10-,12-,13+,14-,15+/m1/s1 CCMSLIB00005721261 Cinnamic acids and derivatives OC[C@H]1O[C@@H](OC(=O)\\C=C\\C2=CC=CC=C2)[C@H](O)[C@@H](O)[C@@H]1O 796 1.0 1.0,0.9524894874572376,0.9524894874572376,0.9135295235375815,0.8475371882510863,0.8475371882510863,0.8406350008636544,0.7640111896735605,0.7616074299183424,0.7443269899555901,0.6386237356063802,0.6386237356063802,0.3556350872029897 InChI=1S/C30H48N2O3/c1-18(2)17-27(34)31-26-14-16-30(6)24-13-15-29(5)22(19(3)32(7)8)11-12-23(29)21(24)9-10-25(30)28(26)35-20(4)33/h11,17,19,21,23-26,28H,9-10,12-16H2,1-8H3,(H,31,34),InChI=1S/C30H48N2O3/c1-18(2)15-28(34)31-26-16-21-9-10-22-24-12-11-23(19(3)32(7)8)29(24,5)14-13-25(22)30(21,6)17-27(26)35-20(4)33/h11,15,19,21-22,24-27H,9-10,12-14,16-17H2,1-8H3,(H,31,34),InChI=1S/C30H48N2O3/c1-18(2)15-28(34)31-26-16-21-9-10-22-24-12-11-23(19(3)32(7)8)29(24,5)14-13-25(22)30(21,6)17-27(26)35-20(4)33/h12,15,19,21-23,25-27H,9-11,13-14,16-17H2,1-8H3,(H,31,34),InChI=1S/C30H48N2O3/c1-18(2)17-26(34)32-23-12-15-29(6)22(27(23)35-20(4)33)11-14-30(7)24-10-9-21(19(3)31-8)28(24,5)16-13-25(29)30/h11,17,19,21,23-25,27,31H,9-10,12-16H2,1-8H3,(H,32,34),InChI=1S/C35H48O/c1-25(2)15-16-29-10-4-5-11-30(29)20-27-19-28(23-32(36)22-27)21-31-12-6-14-34-33(31)13-8-18-35(34)17-7-9-26(3)24-35/h4-5,7,10-11,17,19,22-23,25-26,31,33-34,36H,6,8-9,12-16,18,20-21,24H2,1-3H3,InChI=1S/C35H48O/c1-3-4-5-12-29-13-6-7-14-30(29)21-27-20-28(24-32(36)23-27)22-31-15-8-17-34-33(31)16-10-19-35(34)18-9-11-26(2)25-35/h6-7,9,13-14,18,20,23-24,26,31,33-34,36H,3-5,8,10-12,15-17,19,21-22,25H2,1-2H3,InChI=1S/C30H48N2O3/c1-7-27(24-13-16-26(17-14-24)34-21-19-31(9-3)10-4)28(8-2)25-15-18-30(29(33)23-25)35-22-20-32(11-5)12-6/h13-18,23,27-28,33H,7-12,19-22H2,1-6H3,InChI=1S/C35H48O/c1-24(2)10-9-11-25(3)29-16-17-30-28-23-33(36)32-22-27(15-14-26-12-7-6-8-13-26)18-20-35(32,5)31(28)19-21-34(29,30)4/h6-8,12-13,22,24-25,28-32H,9-11,16-21,23H2,1-5H3,InChI=1S/C31H49NO3/c1-21(33)25-9-10-26-24-8-7-22-19-23(11-15-30(22,4)27(24)12-16-31(25,26)5)35-28(34)13-18-32-17-6-14-29(2,3)20-32/h9,22-24,26-27H,6-8,10-20H2,1-5H3/p+1,InChI=1S/C31H49NO3/c1-21(33)25-9-10-26-24-8-7-22-19-23(11-15-30(22,4)27(24)12-16-31(25,26)5)35-28(34)13-18-32-17-6-14-29(2,3)20-32/h7,23-27H,6,8-20H2,1-5H3/p+1,InChI=1S/C30H48N2O3/c1-9-18(2)28(34)31-26-15-17-30(6)24-14-16-29(5)22(19(3)32(7)8)12-13-23(29)21(24)10-11-25(30)27(26)35-20(4)33/h9,15,19,21-25,27H,10-14,16-17H2,1-8H3,(H,31,34),InChI=1S/C30H48N2O3/c1-18(2)17-27(34)31-26-14-16-30(6)24-13-15-29(5)22(19(3)32(7)8)11-12-23(29)21(24)9-10-25(30)28(26)35-20(4)33/h14,17,19,21-25,28H,9-13,15-16H2,1-8H3,(H,31,34),InChI=1S/C28H52O6/c1-22(2)16-14-12-10-8-7-9-11-13-15-17-26(29)34-25(20-32-27(30)18-23(3)4)21-33-28(31)19-24(5)6/h22-25H,7-21H2,1-6H3 484.366493396,484.366493396,484.366493396,484.366493396,484.370516156,484.370516156,484.366493396,484.370516156,484.37852088009,484.37852088009,484.366493396,484.366493396,484.376389384 CNP0149733,CNP0146115,CNP0272749,CNP0123369,CNP0092058,CNP0105776,CNP0311420,CNP0052830,CNP0245854,CNP0029454,CNP0119966,CNP0239127,CNP0195225 C30H48N2O3,C30H48N2O3,C30H48N2O3,C30H48N2O3,C35H48O,C35H48O,C30H48N2O3,C35H48O,C31H50NO3+,C31H50NO3+,C30H48N2O3,C30H48N2O3,C28H52O6 nan,Steroids and steroid derivatives,Steroids and steroid derivatives,nan,nan,Benzene and substituted derivatives,nan,nan,nan,nan,nan,nan,nan O=C(OC1C(N=C(O)C=C(C)C)CCC2(C)C1CCC3C4CC=C(C(N(C)C)C)C4(C)CCC32)C,O=C(OC1CC2(C)C(CCC3C4CC=C(C(N(C)C)C)C4(C)CCC32)CC1N=C(O)C=C(C)C)C,O=C(OC1CC2(C)C(CCC3C4=CCC(C(N(C)C)C)C4(C)CCC32)CC1N=C(O)C=C(C)C)C,O=C(C=C(C)C)NC1CCC2(C(=CCC3(C)C2CCC4(C)C(CCC34)C(NC)C)C1OC(=O)C)C,OC=1C=C(C=C(C1)CC2CCCC3C2CCCC43C=CCC(C)C4)CC=5C=CC=CC5CCC(C)C,OC=1C=C(C=C(C1)CC2CCCC3C2CCCC43C=CCC(C)C4)CC=5C=CC=CC5CCCCC,OC1=CC(=CC=C1OCCN(CC)CC)C(CC)C(C2=CC=C(OCCN(CC)CC)C=C2)CC,O=C1CC2C3CCC(C(C)CCCC(C)C)C3(C)CCC2C4(C)CCC(C#CC=5C=CC=CC5)=CC14,O=C(C1=CCC2C3CCC4CC(OC(=O)CC[NH+]5CCCC(C)(C)C5)CCC4(C)C3CCC12C)C,O=C(OC1CC2=CCC3C(CCC4(C)C(C(=O)C)CCC34)C2(C)CC1)CC[NH+]5CCCC(C)(C)C5,O=C(OC1C(=CCC2(C)C1CCC3C4CCC(C(N(C)C)C)C4(C)CCC32)NC(=O)C(=CC)C)C,O=C(C=C(C)C)NC1=CCC2(C)C(CCC3C4CCC(C(N(C)C)C)C4(C)CCC32)C1OC(=O)C,O=C(OCC(OC(=O)CCCCCCCCCCCC(C)C)COC(=O)CC(C)C)CC(C)C 1611,1611,1611,1611,1611,1611,1611,1611,1611,1611,1611,1611,1611 1.0,0.9756683436633299,0.9783063835878468,0.9578862763694259,0.8896272484761332,0.8895049474350716,0.8818122432379801,0.8569543947201458,0.9351259814822799,0.9333760421672669,0.8043958498410483,0.8060871007989459,0.7580889323066995 1.0,1.0,0.9398303965577858,0.9346671828376988,0.9336832538667016,0.9292823247954574,0.9292823247954574,0.9292823247954574,0.8854237096288337,0.8220755053186479,0.8220755053186479,0.8158225003822938,0.8132880270685765,0.8112810062730682,0.8110458450078533,0.8106307485897172,0.8091532721027443,0.8052064384108779,0.8052064384108779,0.8052064384108779,0.804377743653363,0.8025720614334301,0.8021959925249909,0.8021959925249909,0.8016013202127271,0.8016013202127271,0.800624495341068,0.7963190564970759,0.7928966347385733,0.7928966347385733,0.7884931663188784,0.7685123776467141,0.7618410004629869,0.7445431954135234,0.7445431954135234,0.7432619811381335,0.7417667719728875,0.6740491441045842,0.6656181301167879,0.5493234133750213 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448.355260016,448.355260016,448.352574648,448.35526001599993,448.35526001599993,448.35526001599993,448.35526001599993,448.35526001599993,448.355260016,448.35526001599993,448.35526001599993,448.35526001599993,448.35526001599993,448.355260016,448.35526001599993,448.35526001599993,448.35526001599993,448.35526001599993,448.355260016,448.35526001599993,448.35526001599993,448.35526001599993,448.35526001599993,448.35526001599993,448.35526001599993,448.35526001599993,448.35526001599993,448.35526001599993,448.35526001599993,448.35526001599993,448.35526001599993,448.355260016,448.35526001599993,448.35526001599993,448.355260016,448.355260016,448.35526001599993,448.355260016,448.352574648,448.35336875209 CNP0276130,CNP0317656,CNP0053443,CNP0282445,CNP0429152,CNP0018469,CNP0189076,CNP0356558,CNP0078158,CNP0144826,CNP0252176,CNP0307592,CNP0276987,CNP0116860,CNP0427428,CNP0431583,CNP0018049,CNP0199361,CNP0394537,CNP0427984,CNP0204072,CNP0330250,CNP0398888,CNP0430643,CNP0276624,CNP0430813,CNP0158088,CNP0303195,CNP0184363,CNP0299628,CNP0208809,CNP0244696,CNP0284610,CNP0124334,CNP0250832,CNP0156038,CNP0234485,CNP0357914,CNP0153576,CNP0051167 C28H48O4,C28H48O4,C24H44N6O2,C28H48O4,C28H48O4,C28H48O4,C28H48O4,C28H48O4,C28H48O4,C28H48O4,C28H48O4,C28H48O4,C28H48O4,C28H48O4,C28H48O4,C28H48O4,C28H48O4,C28H48O4,C28H48O4,C28H48O4,C28H48O4,C28H48O4,C28H48O4,C28H48O4,C28H48O4,C28H48O4,C28H48O4,C28H48O4,C28H48O4,C28H48O4,C28H48O4,C28H48O4,C28H48O4,C28H48O4,C28H48O4,C28H48O4,C28H48O4,C28H48O4,C24H44N6O2,C26H46N3O3+ nan,nan,nan,Steroids and steroid derivatives,nan,nan,nan,Steroids and steroid derivatives,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Steroids and steroid derivatives,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan O=C1C(O)=C(C(=O)C(O)=C1C)CCCCCCCCCCCCCCCCCCCCC,O=C1C=C(OC)C(=O)C(=C1O)CCCCCCCCCCCCCCCCCCCCC,O=C(OCCCCNC=NN)C1=C2N(C(=NC1CCCCCCCCCCC)N)CCC2,OC1C=C2C3CCC(C(C)CCC(C)C(C)C)C3(C)CCC2(O)C4(C)CCC(O)CC14O,O=C(O)C1C2C3CCC(C(C)CCC(C)C(C)C)C3(C)CCC2C4(C)CCC(O)CC14O,OC1CC(O)C2(C)C3CCC4(C)C(CCC4C3CC(O)C2(O)C1)C(C)CCC(C(=C)C)C,OC1CC(O)C2(C)C3CCC4(C)C(CCC4C3CC(O)C2(O)C1)C(C)CCC(=C)C(C)C,OC1CCC2(C)C3CCC4(C)C(CCC4C3C(O)C(O)C2(O)C1)C(C)CCC(=C)C(C)C,O=C(OC1=CC=C(O)C(O)=C1CCC(C)CCCC(C)CCCC(C)CCCC(C)C)C,OCC(C(=C)CCC(C)C1CC(O)C2C3CC(O)C4CC(O)CCC4(C)C3CCC12C)C,OCC(C)C(C=CC(C)C1CC(O)C2C3CC(O)C4CC(O)CCC4(C)C3CCC12C)C,OC1CCC2(C)C3CCC4(C)C(CCC4C3CC(O)C2(O)C1)C(C=CC(C)C(O)(C)C)C,O=C(OC)C(C)CCCC(C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C,OCC(O)(CCC(C)C1CCC2C3C(O)C=C4CC(O)CCC4(C)C3CCC12C)C(C)C,OCC(CC(O)C(C)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C)C(O)(C)C,O=C1C(CC(O)C2CC(O)CCC12C)C3CCC(C(C=CC(C)C(C)C)C)C3(C)CCO,OCC12CCC(O)CC2C(O)CC3C4CCC(C(C)CCC(=C)C(C)C)C4(C)CCC31O,OC1CCC2(C)C3C(O)CC4(C)C(CCC4C3CC(O)C2(O)C1)C(C=CC(C)C(C)C)C,OCC12CCC(O)CC2(O)C(O)CC3C4CCC(C(C)CCC(=C)C(C)C)C4(C)CCC31,OC1CCC2(C)C3C(O)CC4(C)C(CCC4C3CC(O)C2(O)C1)C(C)CCC(=C)C(C)C,O=C1CC2C3CCC(C(C)C(O)C(O)C(C)C(C)C)C3(C)CCC2C4(C)CCC(O)CC14,OC1CCC2(C)C3CC(O)C4(C)C(CCC4C3CC(O)C2(O)C1)C(C)CCC(C(=C)C)C,O=C1CC2C3CCC(C(C)CCC(C)C(O)(C)C)C3(C)CCC2C4(C)CCC(O)CC14O,OC1CC2=CCC3C4CCC(C(C)CCC(C)C(O)(C)C)C4(C)CC(O)C3C2(C)C(O)C1,OC(C(=C)C(C)C)C(O)C(C)C1CCC2C3CCC4CC(O)C(O)CC4(C)C3CCC12C,OC1CCC2(C)C3CCC4(C)C(CCC4C3CC5OC52C1)C(C)C(O)CC(C)C(O)(C)C,OC1C=C2CC(O)CCC2(C)C3CCC4(C)C(CC(O)C4C(O)(C)CCC(C)C(C)C)C13,OC1CC(O)C2(C)C(C1)C(O)CC3C4CCC(C(C)CCC(C)C(C)C)C4(C)C5OC5C32,O=C(OCCCCCCCCCCCCCCCCCCCCC)C=1C=CC=C(O)C1O,O=C(OCCCCCCCCCCCCCCCCCC(C)CC)C=1C=CC=C(O)C1O,OC1CC2C3(C)CCC(O)C(C)(C)C3CCC2(C)C4(C)CCC(C14)C5(OC(OC)CC5)C,OCC(C=CC(C)C1CC(O)C2C3CC(O)C4CC(O)CCC4(C)C3CCC12C)C(C)C,OCC(CCC(=C)C(C)C)C1CCC2C3CCC4C(O)C(O)CCC4(C)C3C(O)CC12C,OC1C=C2C(CCC3(C)C2C(O)CC3C(C)CCC(C)C(C)C)C4(C)CCC(O)CC14O,OCC12CC(O)C3C(CC=C4CC(O)CC(O)C43C)C2CCC1C(C)CCC(C)C(C)C,O=C(OC1CC(C)CCC1C(C)C)C2CCC(C(=O)OC3CC(C)CCC3C(C)C)CC2,O=C1C(CC2OC32CC(O)CCC13C)C4CCC(C(C)CCC(C)C(C)C)C4(C)CCO,O=C(C(=CC(C)C(O)C(=CC(C)C(O)C(=CC(C)C(O)C(=CC(C)CC)C)C)C)C)CC,O=C(OCCCCNC(=N)N)C1=C2N(C(=NC1CCCCCCCCCCC)N)CCC2,O=C(N1CCC(CC1)[NH2+]C2CC(C)(C)C3CC(O)(C)CCC23CCC(=O)N4CCCC4)C 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6(2)5-8-23(29)17(3)20-6-7-21-19-13-24-27(30)14-18(28)9-12-26(27,15-31-24)22(19)10-11-25(20,21)4/h16-24,28-30H,5-15H2,1-4H3,InChI=1S/C27H46O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-24(28)22-25(29)19-17-23-18-20-26(30)27(21-23)31-2/h18,20-21,24,28,30H,3-17,19,22H2,1-2H3,InChI=1S/C27H46O4/c1-16(2)7-6-8-17(3)20-9-10-21-19-14-24(30)27(31)15-18(28)13-23(29)26(27,5)22(19)11-12-25(20,21)4/h7,17-24,28-31H,6,8-15H2,1-5H3,InChI=1S/C27H46O4/c1-16(2)7-6-8-17(3)20-9-10-21-19-14-24(30)27(31)15-18(28)13-23(29)26(27,5)22(19)11-12-25(20,21)4/h6,8,16-24,28-31H,7,9-15H2,1-5H3,InChI=1S/C27H46O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-27(30)31-22-17-18-24-20-21-25(28)26(29)23-24/h20-21,23,28-29H,2-19,22H2,1H3,InChI=1S/C27H46O4/c1-6-7-8-9-10-11-12-13-14-15-16-17-24(29)30-23-20-25(3,4)27(19-18-22(2)28)26(5,21-23)31-27/h18-19,23H,6-17,20-21H2,1-5H3,InChI=1S/C27H46O4/c1-16(2)7-6-8-17(3)20-9-10-21-19-13-23(30)27(31)14-18(28)11-12-26(27,5)24(19)22(29)15-25(20,21)4/h7,17-24,28-31H,6,8-15H2,1-5H3,InChI=1S/C27H46O4/c1-15(2)6-9-22(29)16(3)25-23(30)14-21-19-8-7-17-12-18(28)13-24(31)27(17,5)20(19)10-11-26(21,25)4/h7,15-16,18-25,28-31H,6,8-14H2,1-5H3,InChI=1S/C27H46O4/c1-17(2)6-5-7-18(3)21-8-9-22-24-23(30)15-19-14-20(29)10-11-26(19,16-28)27(24,31)13-12-25(21,22)4/h15,17-18,20-24,28-31H,5-14,16H2,1-4H3,InChI=1S/C27H46O4/c1-17(2)7-6-8-18(3)21-9-10-22(25(21,4)13-14-28)20-15-23-27(31-23)16-19(29)11-12-26(27,5)24(20)30/h17-23,28-29H,6-16H2,1-5H3,InChI=1S/C27H46O4/c1-15(14-28)5-8-23-16(2)25-24(31-23)12-20-18-7-6-17-11-21(29)22(30)13-27(17,4)19(18)9-10-26(20,25)3/h15-25,28-30H,5-14H2,1-4H3,InChI=1S/C27H46O4/c1-15(14-28)5-8-22-16(2)25-23(31-22)13-21-19-7-6-17-11-18(29)12-24(30)27(17,4)20(19)9-10-26(21,25)3/h15-25,28-30H,5-14H2,1-4H3,InChI=1S/C27H46O4/c1-17(2)7-6-8-18(3)20-11-12-21-19-9-10-23(25(30)31)27(5,16-14-24(28)29)22(19)13-15-26(20,21)4/h17-23H,6-16H2,1-5H3,(H,28,29)(H,30,31) 434.33960995199993,434.33960995199993,434.339609952,434.33960995199993,434.33960995199993,434.339609952,434.33960995199993,434.339609952,434.33960995199993,434.33960995199993,434.33960995199993,434.339609952,434.33960995199993,434.336924584,434.33960995199993,434.33960995199993,434.339609952,434.33960995199993,434.33960995199993,434.339609952,434.339609952,434.33960995199993,434.33960995199993,434.33960995199993,434.339609952,434.33960995199993,434.33960995199993,434.33960995199993,434.33960995199993,434.33960995199993,434.33960995199993,434.33960995199993,434.33960995199993,434.33960995199993,434.33960995199993,434.339609952,434.33960995199993,434.33960995199993,434.339609952,434.339609952,434.33960995199993,434.33960995199993,434.33960995199993,434.33960995199993,434.339609952,434.339609952,434.339609952 CNP0082935,CNP0228519,CNP0316400,CNP0255511,CNP0220153,CNP0212075,CNP0219502,CNP0248023,CNP0318063,CNP0135293,CNP0370768,CNP0228904,CNP0167351,CNP0429360,CNP0160955,CNP0079994,CNP0160485,CNP0242030,CNP0260359,CNP0328982,CNP0138241,CNP0418038,CNP0108317,CNP0301708,CNP0239271,CNP0390350,CNP0017691,CNP0290115,CNP0180736,CNP0428039,CNP0431650,CNP0126455,CNP0018642,CNP0018643,CNP0428185,CNP0026951,CNP0128325,CNP0431513,CNP0272302,CNP0118807,CNP0435076,CNP0105362,CNP0144174,CNP0103561,CNP0075095,CNP0290442,CNP0157991 C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C23H42N6O2,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4 nan,Steroids and steroid derivatives,nan,nan,nan,nan,nan,nan,nan,nan,Steroids and steroid derivatives,nan,nan,nan,nan,nan,nan,nan,nan,Benzofurans,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Steroids and steroid derivatives,nan,nan,nan,nan,nan,nan,nan,nan,nan,Steroids and steroid derivatives,nan,nan,nan,nan,nan 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CNP0053443,CNP0431583,CNP0018469,CNP0189076,CNP0394537,CNP0430643,CNP0398888,CNP0184363,CNP0299628,CNP0204072,CNP0430813,CNP0234485,CNP0144826,CNP0244696,CNP0252176,CNP0250832,CNP0124334,CNP0116860,CNP0427428,CNP0018049,CNP0199361,CNP0284610,CNP0356558,CNP0427984,CNP0330250,CNP0158088,CNP0307592,CNP0276987,CNP0276624,CNP0282445,CNP0429152,CNP0303195,CNP0276130,CNP0317656,CNP0208809,CNP0153576,CNP0078158,CNP0156038,CNP0357914,CNP0051167 C24H44N6O2,C28H48O4,C28H48O4,C28H48O4,C28H48O4,C28H48O4,C28H48O4,C28H48O4,C28H48O4,C28H48O4,C28H48O4,C28H48O4,C28H48O4,C28H48O4,C28H48O4,C28H48O4,C28H48O4,C28H48O4,C28H48O4,C28H48O4,C28H48O4,C28H48O4,C28H48O4,C28H48O4,C28H48O4,C28H48O4,C28H48O4,C28H48O4,C28H48O4,C28H48O4,C28H48O4,C28H48O4,C28H48O4,C28H48O4,C28H48O4,C24H44N6O2,C28H48O4,C28H48O4,C28H48O4,C26H46N3O3+ nan,nan,nan,nan,Steroids and steroid derivatives,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Steroids and steroid derivatives,nan,nan,nan,nan,nan,nan,Steroids and 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CNP0107063,CNP0075630,CNP0325139,CNP0373307,CNP0168977,CNP0279765,CNP0253769,CNP0254833,CNP0313514,CNP0328282,CNP0165872,CNP0360065,CNP0150807,CNP0252723,CNP0128810,CNP0075409,CNP0311375,CNP0147055,CNP0018343,CNP0427567,CNP0255940,CNP0288174,CNP0110912,CNP0179336,CNP0409507,CNP0431081,CNP0215762,CNP0191336,CNP0432834,CNP0434733,CNP0278412,CNP0138059,CNP0135963,CNP0254184,CNP0161193,CNP0428798,CNP0198849,CNP0435499,CNP0124041,CNP0125787,CNP0368152,CNP0110090 C29H50O4,C29H50O4,C29H50O4,C29H50O4,C29H50O4,C29H50O4,C29H50O4,C29H50O4,C29H50O4,C29H50O4,C29H50O4,C29H50O4,C29H50O4,C29H50O4,C29H50O4,C29H50O4,C29H50O4,C29H50O4,C29H50O4,C25H46N6O2,C29H50O4,C32H48NO+,C29H50O4,C29H50O4,C29H50O4,C29H50O4,C29H50O4,C29H50O4,C29H50O4,C29H50O4,C29H50O4,C29H50O4,C29H50O4,C29H50O4,C29H50O4,C29H50O4,C29H50O4,C29H50O4,C29H50O4,C29H50O4,C29H50O4,C25H46N6O2 nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan O=C1C=C(OC)C(=O)C(=C1O)CCCCCCCCCCCCCCCCCCCCCC,O=C(OC)C=1C(O)=CC(OC)=CC1CCCCCCCCCCCCCCCCCCCC,O=C1C(=C(C(=O)C2(OC(C)(CCCC(C)CCCC(C)CCCC(C)C)CC2)C1(O)C)C)C,O=C1C(=C(C)C(O)(C(=O)C)C21OC(C)(CCCC(C)CCCC(C)CCCC(C)C)CC2)C,O=C1C(=C(C)C2(OC(C)(CCCC(C)CCCC(C)CCCC(C)C)CCC12O)C(=O)C)C,O=C1C(=C(C(=O)C2(O)CCC(OC12C)(C)CCCC(C)CCCC(C)CCCC(C)C)C)C,O=C(OC1CC2C3CCC(C(C)CCCC(C)C)C3(C)CCC2C4(C)CCC(O)CC14O)C,O=C(OC1CCC2(C)C3CCC4(C)C(CCC4C3CC(O)C2(O)C1)C(C)CCCC(C)C)C,O=C(OCCCCCCCCCCCCCCCCCCCC(C)C)C=1C=CC=C(O)C1O,O=C(OCCCCCCCCCCCCCCCCCCCCCC)C=1C=CC=C(O)C1O,O=C(OC1CC2C(CCC3(C)C(CCC23O)C(C)CCCC(C)C)C4(C)CCC(O)CC14)C,OC(C(=C)C(C)(C)C)C(O)C(C)C1CCC2C3CCC4CC(O)C(O)CC4(C)C3CCC12C,OCCCC1C(O)CC(=CC=C2CCCC3(C)C2CCC3C(C)CCCC(O)(C)C)CC1O,OCC(C)C(C(=CC(C)C1CC(O)C2C3CC(O)C4CC(O)CCC4(C)C3CCC12C)C)C,O=C(CCC(O)C(O)(C)C)C1CCC2(C)C1CCC3C4(C)CCC(O)C(C)(C)C4CCC32C,OC1CCC2C(CCC3(C)C2CCC4C(O)(CCC43C)C5(OC(CC5)C(O)(C)C)C)C1(C)C,OCC12CCC(O)CC2(OC)C(O)CC3C4CCC(C(C)CCC(=C)C(C)C)C4(C)CCC31,OC1CC2C3(C)CCC(O)C(C)(C)C3C(O)CC2(C)C4(C)CCC(C5OC(C)(C)CCC5)C14,OC=1C(=C(C=2OC(C)(CCC2C1C)CCCC(C)CCCC(O)(C)CCCC(O)(C)C)C)C,O=C(OCCCCNC(=N)N)C1=C2N(C(=NC1CCCCCCCCCCCC)N)CCC2,O=C(OCC(C)C)C(O)CCCCCCCCCCCCCCCCCC1=CC=C(O)C=C1,OCCCC1CCC23C[NH+]3CC45CC6=C(C)CCC6(C(C)CC74CCCC7)C5(C)CC#CCC12,OC1C2=C(CCC3(C)C2CCC3C(C)CCC(CC)C(C)C)C4(C)CCC(O)CC4(O)C1O,OC1C2=C3CCC(C(C)CCC(CC)C(C)C)C3(C)CCC2C4(C)CCC(O)CC4(O)C1O,OC1C=C2C3CCC(C(C)CCC(CC)C(C)C)C3(C)CCC2(O)C4(C)CCC(O)CC14O,O=C1CCC2(C)C(C1)CC(O)C3C4CCC(C(O)(C)CCC(CC)C(C)C)C4(C)C(O)CC32,O=C1CC2C3CCC(C(C)C(O)C(O)C(CC)C(C)C)C3(C)CCC2C4(C)CCC(O)CC14,OC1C=C2CC(O)CCC2(C)C3CCC4(C)C(CC(O)C4C(O)(C)CCC(CC)C(C)C)C13,OC1CCC2(C)C(C1)CC(O)C3C4CCC(C(O)(C)CCC(C)C5CC5C)C4(C)C(O)CC32,OC1CCC2(C)C(CCC3C2CC(O)C4(C)C(CCC34O)C(O)(C)CCC(C)C5CC5C)C1,OC(C(=CC)C(C)C)C(O)C(C)C1CCC2C3CCC4CC(O)C(O)CC4(C)C3CCC12C,OOC1C=C2CC(O)CCC2(C)C3CCC4(C)C(CCC4C13)C(C)C(O)CC(CC)C(C)C,OC1CC2C3(C)CCC(O)C(C)(C)C3C(O)CC2(C)C4CCC(C14)C(O)(C)CCC=C(C)C,OC1C=C2C(O)C(O)CCC2(C)C3CCC4(C)C(CCC4C13)C(C)C(O)CC(CC)C(C)C,OC1CC2(C)C(CCC3(O)C4CCC(C(C)CCC(=C)C(C)C)C4(C)CC(O)C32)C(C)C1O,OC1CCC2(C)C(CCC3(O)C4CCC(C(C=CC(C)C(C)C)C)C4(C)C(O)C(O)C32)C1C,OC1CCC2(C)C3CCC4(C(=CCC4C3CC(O)C2(O)C1)C(O)(C)CC(C)C(C)C(C)C)C,OC1CCC2(C)C3CCC4(C)C(CCC4C3CC(O)C2(O)C1)C(C)CCC(O)(C=C)C(C)C,OC1CCC2(C)C3C(O)CC4(C(=C(C)CC(C)C(C)C(C)C)CCC4C3CC(O)C2(O)C1)C,OC1CCC2(C)C3CCC4(C(=C(C)CC(C)C(C)C(C)C)CC(O)C4C3CC(O)C2(O)C1)C,OC1CCC2(C)C3C(O)CC4(C)C(CCC4C3CC(O)C2(O)C1)C(C=C(C)C(C)C(C)C)C,O=C(OCCCCNC(=N)N)C1C(N=C2NC(CCCCCCCCC)CC3N2C1CC3)C 1930,1930,1930,1930,1930,1930,1930,1930,1930,1930,1930,1930,1930,1930,1930,1930,1930,1930,1930,1930,1930,1930,1930,1930,1930,1930,1930,1930,1930,1930,1930,1930,1930,1930,1930,1930,1930,1930,1930,1930,1930,1930 0.7028848784617671,0.5894623489018685,0.6655105427684346,0.6535453799079596,0.6450637999478585,0.6570735505816747,0.7389955574375696,0.7426472451878884,0.6099839229496574,0.6099839229496574,0.7106813845495868,0.9248971834435252,0.7999382997075594,1.0,0.7784270729395603,0.7333825599127025,0.8690515464736889,0.7207762001463682,0.49783150828463296,0.553688927970545,0.5229063264599628,0.5022801958995833,0.8691078353510279,0.8989302788886488,0.8502722816321115,0.7248620811612143,0.7056474709610656,0.8480879311104057,0.7287753292391005,0.7474474197470463,0.8777720323524405,0.6355825310681963,0.8690696567019011,0.8253551304498417,0.8618928536632262,0.9238014194493106,0.8308677985765227,0.8742650498146142,0.9057724012137442,0.9058486905833482,0.932364963031457,0.4224849030268174 1.0,0.6701996901513335,0.6403038854119008,0.0,0.0,0.0,0.0,0.0 InChI=1S/C21H30N2O3/c24-19-8-7-18(26-20(19)21(25)23-11-3-4-12-23)10-14-22-13-9-16-5-1-2-6-17(16)15-22/h1-2,5-6,18-20,24H,3-4,7-15H2/p+1,InChI=1S/C21H30N2O3/c1-3-7-20-10-22-12-21(8-4-2,19(20)24)13-23(11-20)18(22)15-5-6-16-17(9-15)26-14-25-16/h5-6,9,18-19,24H,3-4,7-8,10-14H2,1-2H3/p+1,InChI=1S/C19H29N5O2/c25-18(20-14-3-4-14)16-11-23-8-5-13(16)9-15(23)10-24-12-17(21-22-24)19(26)6-1-2-7-19/h12-16,26H,1-11H2,(H,20,25),InChI=1S/C19H29N5O2/c1-13(25)18-12-24(22-21-18)10-16-9-14-7-8-23(16)11-17(14)19(26)20-15-5-3-2-4-6-15/h12,14-17H,2-11H2,1H3,(H,20,26),InChI=1S/C19H29N5O2/c1-19(2,3)13-24-11-6-8-15(24)18-22-17(23-26-18)14-7-5-9-20-16(14)21-10-12-25-4/h5,7,9,15H,6,8,10-13H2,1-4H3,(H,20,21),InChI=1S/C19H29N5O2/c1-19(2,3)13-24-10-5-6-15(24)18-22-17(23-26-18)14-7-8-16(21-12-14)20-9-11-25-4/h7-8,12,15H,5-6,9-11,13H2,1-4H3,(H,20,21),InChI=1S/C24H29N3/c1-25-21-12-6-18(7-13-21)24(19-8-14-22(15-9-19)26(2)3)20-10-16-23(17-11-20)27(4)5/h6-17,24-25H,1-5H3,InChI=1S/C19H29N5O2/c25-18(7-3-8-22-19(26)16-14-20-9-10-21-16)23-13-15-5-4-12-24-11-2-1-6-17(15)24/h9-10,14-15,17H,1-8,11-13H2,(H,22,26)(H,23,25) 359.23291927209,359.23291927209,359.232125168,359.23212516800004,359.23212516800004,359.23212516800004,359.23614792800004,359.23212516800004 CNP0025096,CNP0136042,CNP0015354,CNP0013435,CNP0015624,CNP0015803,CNP0111296,CNP0159484 C21H31N2O3+,C21H31N2O3+,C19H29N5O2,C19H29N5O2,C19H29N5O2,C19H29N5O2,C24H29N3,C19H29N5O2 nan,nan,nan,nan,nan,nan,nan,nan O=C(N1CCCC1)C2OC(CCC2O)CC[NH+]3CC=4C=CC=CC4CC3,OC1C2(CN3CC1(CCC)C[NH+](C2)C3C4=CC=C5OCOC5=C4)CCC,O=C(NC1CC1)C2CN3CCC2CC3CN4N=NC(=C4)C5(O)CCCC5,O=C(C=1N=NN(C1)CC2N3CCC(C2)C(C(=O)NC4CCCCC4)C3)C,N=1OC(=NC1C=2C=CC=NC2NCCOC)C3N(CCC3)CC(C)(C)C,N=1OC(=NC1C=2C=NC(=CC2)NCCOC)C3N(CCC3)CC(C)(C)C,C=1C=C(C=CC1NC)C(C2=CC=C(C=C2)N(C)C)C3=CC=C(C=C3)N(C)C,O=C(NCCCC(=O)NCC1CCCN2CCCCC21)C3=NC=CN=C3 910,910,910,910,910,910,910,910 1.0,0.8540315406024269,0.8135882673633243,0.5037917797918364,0.5011565990595925,0.5011655724166127,0.5103054085881336,0.5033043109338641 1.0,1.0,1.0 InChI=1S/C23H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21-19-17-20-22(24)23(21)25/h7-8,17,19-20,24-25H,2-6,9-16,18H2,1H3/b8-7-,InChI=1S/C23H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21-19-17-20-22(24)23(21)25/h7-8,17,19-20,24-25H,2-6,9-16,18H2,1H3/b8-7-,InChI=1S/C23H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21-19-17-20-22(24)23(21)25/h7-8,17,19-20,24-25H,2-6,9-16,18H2,1H3/b8-7- ,, CCMSLIB00004698246,CCMSLIB00004698246,CCMSLIB00004698246 ,, Phenols,Phenols,Phenols CCCCCC/C=C\CCCCCCCCCc1cccc(O)c1O,CCCCCC/C=C\CCCCCCCCCc1cccc(O)c1O,CCCCCC/C=C\CCCCCCCCCc1cccc(O)c1O 1153,1153,1153 1.0,1.0,1.0 1.0,1.0,1.0 InChI=1S/C23H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21-19-17-20-22(24)23(21)25/h7-8,17,19-20,24-25H,2-6,9-16,18H2,1H3/b8-7-,InChI=1S/C23H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21-19-17-20-22(24)23(21)25/h7-8,17,19-20,24-25H,2-6,9-16,18H2,1H3/b8-7-,InChI=1S/C23H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21-19-17-20-22(24)23(21)25/h7-8,17,19-20,24-25H,2-6,9-16,18H2,1H3/b8-7- ,, CCMSLIB00004698246,CCMSLIB00004698246,CCMSLIB00004698246 ,, Phenols,Phenols,Phenols CCCCCC/C=C\CCCCCCCCCc1cccc(O)c1O,CCCCCC/C=C\CCCCCCCCCc1cccc(O)c1O,CCCCCC/C=C\CCCCCCCCCc1cccc(O)c1O 1329,1329,1329 1.0,1.0,1.0 1.0,0.8680366481512786,0.7443188574606001,0.6950338927351735,0.5238467691831867,0.4277801444825463,0.3870636129830955,0.3824215157168792,0.3730160327081985,0.2884865095476567 InChI=1S/C22H40O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(22(25)26-3)21(24)19(2)23/h18,21,24H,4-17H2,1-3H3,InChI=1S/C22H40O4/c1-6-11-12-17(7-2)13-18(8-3)15-22(10-5)16-19(9-4)20(25-26-22)14-21(23)24/h15,17,19-20H,6-14,16H2,1-5H3,(H,23,24),InChI=1S/C22H40O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(22(25)26-3)21(24)19(2)23/h11-12,20-21,24H,4-10,13-18H2,1-3H3,InChI=1S/C22H40O4/c1-7-11-12-18(8-2)13-17(5)15-22(10-4)16-19(9-3)20(25-26-22)14-21(23)24-6/h11-12,17-20H,7-10,13-16H2,1-6H3,InChI=1S/C22H40O4/c1-6-11-12-17(7-2)13-18(8-3)15-22(10-5)16-19(9-4)20(25-26-22)14-21(23)24/h11-12,17-20H,6-10,13-16H2,1-5H3,(H,23,24),InChI=1S/C22H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19(23)22(26)20(24)17-18-21(22)25/h17-20,23-24,26H,2-16H2,1H3,InChI=1S/C22H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(25)26-20-21(24)19-23/h7-8,10-11,21,23-24H,2-6,9,12-20H2,1H3,InChI=1S/C22H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(25)26-20-21(24)19-23/h12-15,21,23-24H,2-11,16-20H2,1H3,InChI=1S/C22H40O4/c1-2-3-5-9-18-13-15-19(16-14-18)10-6-4-7-11-20(22(25)26)21(24)12-8-17-23/h13,15,18-21,23-24H,2-12,14,16-17H2,1H3,(H,25,26),InChI=1S/C25H38NO/c1-25(2,26(3,4)18-19-12-6-5-7-13-19)24-22-16-9-8-14-20(22)21-15-10-11-17-23(21)27-24/h5-7,12-13,21,23-24H,8-11,14-18H2,1-4H3/q+1 368.29265976,368.29265976,368.29265976,368.29265976,368.29265976,368.29265976,368.29265976,368.29265976,368.29265976,368.29479125609 CNP0280032,CNP0289041,CNP0190263,CNP0214967,CNP0270484,CNP0281181,CNP0119608,CNP0168170,CNP0087763,CNP0066056 C22H40O4,C22H40O4,C22H40O4,C22H40O4,C22H40O4,C22H40O4,C22H40O4,C22H40O4,C22H40O4,C25H38NO+ nan,nan,nan,nan,Dioxanes,nan,Glycerolipids,nan,nan,nan O=C(OC)C(=CCCCCCCCCCCCCCCC)C(O)C(=O)C,O=C(O)CC1OOC(C=C(CC)CC(CC)CCCC)(CC)CC1CC,O=C(OC)C(CCCCCCC=CCCCCCCCC)C(O)C(=O)C,O=C(OC)CC1OOC(CC)(CC(C)CC(C=CCC)CC)CC1CC,O=C(O)CC1OOC(CC)(CC(CC)CC(C=CCC)CC)CC1CC,O=C1C=CC(O)C1(O)C(O)CCCCCCCCCCCCCCCC,O=C(OCC(O)CO)CCCCCCCC=CCC=CCCCCCC,O=C(OCC(O)CO)CCCC=CC=CCCCCCCCCCCC,O=C(O)C(CCCCCC1C=CC(CCCCC)CC1)C(O)CCCO,O1C(C2=C(CCCC2)C3CCCCC13)C(C)(C)[N+](C)(C)CC=4C=CC=CC4 1393,1393,1393,1393,1393,1393,1393,1393,1393,1393 1.0,0.9163475419389919,0.8802441322425638,0.8417936216897901,0.7622732699244065,0.7184375867150131,0.7018370594844507,0.6983969065076264,0.7064059564342196,0.6600362339880707 1.0,0.9464270868873248,0.9353543845547476,0.925912781057198,0.919007569464872,0.9055846547424902,0.8920199047371316,0.8897173898629672,0.8620989296347796,0.8600405814812531,0.8516804391570085,0.8430565695427377,0.8286939645064236,0.7965405599176174,0.7059599970408447,0.6990140357416851,0.6978329243318563,0.6973466789127536,0.6962691167687153,0.6947245533690507,0.6578332617728428,0.6574719781992437,0.6462603070901596,0.6295024212160364,0.6293656408334538,0.6247013334100258,0.6232222501105171,0.6207516596083245,0.6064307673445886,0.5723433984841988,0.5553400375845493,0.4971660271572928,0.4959318392306909 InChI=1S/C22H38O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(23)22(2,25-3)26-21(19)24/h11-12,23H,4-10,13-18H2,1-3H3,InChI=1S/C21H38N2OS/c1-8-16(4)21(24)23(7)11-10-15(3)12-17(5)18(6)13-20-22-19(9-2)14-25-20/h9,15-19H,2,8,10-14H2,1,3-7H3,InChI=1S/C22H38O4/c1-7-11-12-18(8-2)13-17(5)15-22(10-4)16-19(9-3)20(25-26-22)14-21(23)24-6/h11-12,15,18-20H,7-10,13-14,16H2,1-6H3,InChI=1S/C22H38O4/c1-3-5-6-7-8-9-10-11-12-13-14-16-19(23)21-20(24)17-18(15-4-2)26-22(21)25/h18,24H,3-17H2,1-2H3,InChI=1S/C22H38O4/c1-6-11-12-17(7-2)13-18(8-3)15-22(10-5)16-19(9-4)20(25-26-22)14-21(23)24/h11-12,15,17,19-20H,6-10,13-14,16H2,1-5H3,(H,23,24),InChI=1S/C22H38O4/c1-5-6-7-8-10-14-19(3)17-22(25)26-20(4)15-12-9-11-13-18(2)16-21(23)24/h13,17,20H,5-12,14-16H2,1-4H3,(H,23,24),InChI=1S/C22H38O4/c1-7-11-12-18(8-2)13-17(5)15-22(10-4)16-19(9-3)20(25-26-22)14-21(23)24-6/h11-13,18-20H,7-10,14-16H2,1-6H3,InChI=1S/C22H38O4/c1-7-25-17-10-11-21(5,23)20-19-15(13(2)3)9-8-14(4)18(19)16(26-20)12-22(17,6)24/h13,15-20,23-24H,4,7-12H2,1-3,5-6H3,InChI=1S/C22H38O4/c1-4-5-12-15-20(23)18(2)19(3)21(24)16-13-10-8-6-7-9-11-14-17-22(25)26/h4-17H2,1-3H3,(H,25,26),InChI=1S/C22H38O4/c1-6-11-12-18(7-2)15-19(8-3)16-22(26,10-5)17-21(25,9-4)14-13-20(23)24/h11-14,16,18,25-26H,6-10,15,17H2,1-5H3,(H,23,24),InChI=1S/C22H38O4/c1-2-3-4-5-6-7-8-9-10-13-16-22(24)26-20-15-12-11-14-19-25-21(23)18-17-20/h11,14,20H,2-10,12-13,15-19H2,1H3,InChI=1S/C22H38O4/c1-6-25-21(5)13-15-22(17(2)3)14-12-20(4,24)11-7-8-18(16-23)9-10-19(21)26-22/h8,12,14,17,19,23-24H,6-7,9-11,13,15-16H2,1-5H3,InChI=1S/C22H38O4/c1-9-13(3)20(24)14(4)11-15(5)21(25)16(6)12-17(7)22(26)18(8)19(23)10-2/h9,11-12,14,16,18,20-22,24-26H,10H2,1-8H3,InChI=1S/C22H38O4/c1-15-8-9-18-20(3,4)11-7-12-21(18,5)17(15)10-13-22(6,25)19(24)14-26-16(2)23/h17-19,24-25H,1,7-14H2,2-6H3,InChI=1S/C22H38O4/c1-15(23)25-14-18(24)22(6)13-9-17-20(4)11-7-10-19(2,3)16(20)8-12-21(17,5)26-22/h16-18,24H,7-14H2,1-6H3,InChI=1S/C22H38O4/c1-15(2)8-7-13-22(6,25)21(26-18(5)23)12-10-17(4)19-11-9-16(3)14-20(19)24/h8,14,17,19-21,24-25H,7,9-13H2,1-6H3,InChI=1S/C22H38O4/c1-15-8-9-16-19(2,3)10-7-11-20(16,4)22(15)13-12-21(26-22)14-17(23-5)25-18(21)24-6/h15-18H,7-14H2,1-6H3,InChI=1S/C22H38O4/c1-15(23)26-13-18(24)20(4)11-7-17-21(5)10-6-9-19(2,3)16(21)8-12-22(17,25)14-20/h16-18,24-25H,6-14H2,1-5H3,InChI=1S/C22H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19(23)17-18-20-21(26-20)22(24)25/h17-18,20-21H,2-16H2,1H3,(H,24,25),InChI=1S/C22H38O4/c1-15(14-19(25-5)26-6)8-10-17-16(2)9-11-18-21(17,3)12-7-13-22(18,4)20(23)24/h15,17-19H,2,7-14H2,1,3-6H3,(H,23,24),InChI=1S/C22H38O4/c1-15-17(9-8-16(10-13-23)20(24)26-6)22(4)12-7-11-21(2,3)19(22)14-18(15)25-5/h16,18-19,23H,7-14H2,1-6H3,InChI=1S/C22H38O4/c1-15(2)8-7-9-21-18(5)13-22(6,26-21)12-17(4)16(3)10-19(24)11-20(25)14-23/h7,9,16,18-21,23-25H,1,4,8,10-14H2,2-3,5-6H3,InChI=1S/C22H38O4/c23-16-10-13-21(22(25)26)12-9-7-5-3-1-2-4-6-8-11-19-14-15-20(17-19)18-24/h7,9,17,19,21,23-24H,1-6,8,10-16,18H2,(H,25,26),InChI=1S/C22H38O4/c1-16(10-14-26-17(2)24)7-8-19-21(4)12-6-11-20(3,15-23)18(21)9-13-22(19,5)25/h10,18-19,23,25H,6-9,11-15H2,1-5H3,InChI=1S/C22H38O4/c1-16(10-14-23)7-8-19-21(4)12-6-11-20(3,15-26-17(2)24)18(21)9-13-22(19,5)25/h10,18-19,23,25H,6-9,11-15H2,1-5H3,InChI=1S/C22H38O4/c1-15(11-14-23)7-8-18-21(5)12-10-19(26-16(2)24)20(3,4)17(21)9-13-22(18,6)25/h11,17-19,23,25H,7-10,12-14H2,1-6H3,InChI=1S/C22H38O4/c1-17(2)12-13-22(25)19(4)9-7-11-21(16-26-20(5)24)10-6-8-18(3)14-15-23/h10,12,14,19,22-23,25H,6-9,11,13,15-16H2,1-5H3,InChI=1S/C22H38O4/c1-16-13-22(17(2)26)19(7-5-6-10-20(22,3)4)21(16,15-25)11-8-18(14-24)9-12-23/h9,16,19,23-25H,5-8,10-15H2,1-4H3,InChI=1S/C22H38O4/c1-16(11-8-12-22(5,6)26-19(4)23)9-7-10-17(2)13-20-14-18(3)15-21(24)25-20/h15-17,20H,7-14H2,1-6H3,InChI=1S/C22H38O4/c1-13(23)22(26)10-7-16-15-6-8-19(2)11-14(24)5-9-20(19,3)18(15)17(25)12-21(16,22)4/h13-18,23-26H,5-12H2,1-4H3,InChI=1S/C22H38O4/c1-15(13-20(24)26-6)7-9-17-16(14-25-5)8-10-18-21(2,3)19(23)11-12-22(17,18)4/h8,15,17-19,23H,7,9-14H2,1-6H3,InChI=1S/C22H38O4/c23-18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19-26-21-22(25)20-24/h9,11,17,19,22-25H,1-8,10,12,14,16,18,20-21H2,InChI=1S/C22H38O4/c1-15(2)8-7-9-22(26)19(6)11-16(3)10-17(4)18(5)12-20(24)13-21(25)14-23/h7,9-10,18-26H,1,4,8,11-14H2,2-3,5-6H3 366.277009696,366.270484836,366.277009696,366.277009696,366.277009696,366.277009696,366.277009696,366.277009696,366.277009696,366.277009696,366.277009696,366.277009696,366.277009696,366.277009696,366.277009696,366.277009696,366.277009696,366.277009696,366.277009696,366.277009696,366.277009696,366.277009696,366.277009696,366.277009696,366.277009696,366.277009696,366.277009696,366.277009696,366.277009696,366.277009696,366.277009696,366.277009696,366.277009696 CNP0317310,CNP0213767,CNP0243167,CNP0259422,CNP0398571,CNP0151869,CNP0180068,CNP0283029,CNP0318489,CNP0120784,CNP0422692,CNP0430473,CNP0073959,CNP0198975,CNP0338315,CNP0308523,CNP0418436,CNP0282571,CNP0112325,CNP0122458,CNP0311242,CNP0423097,CNP0410481,CNP0225015,CNP0161527,CNP0147890,CNP0143324,CNP0094361,CNP0290053,CNP0381827,CNP0166452,CNP0429237,CNP0428574 C22H38O4,C21H38N2OS,C22H38O4,C22H38O4,C22H38O4,C22H38O4,C22H38O4,C22H38O4,C22H38O4,C22H38O4,C22H38O4,C22H38O4,C22H38O4,C22H38O4,C22H38O4,C22H38O4,C22H38O4,C22H38O4,C22H38O4,C22H38O4,C22H38O4,C22H38O4,C22H38O4,C22H38O4,C22H38O4,C22H38O4,C22H38O4,C22H38O4,C22H38O4,C22H38O4,C22H38O4,C22H38O4,C22H38O4 nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Steroids and steroid derivatives,Prenol lipids,Fatty Acyls,nan O=C1OC(OC)(C(O)=C1CCCCCCC=CCCCCCCCC)C,O=C(N(C)CCC(C)CC(C)C(C)CC1=NC(C=C)CS1)C(C)CC,O=C(OC)CC1OOC(C=C(C)CC(C=CCC)CC)(CC)CC1CC,O=C1OC(CC(O)=C1C(=O)CCCCCCCCCCCCC)CCC,O=C(O)CC1OOC(C=C(CC)CC(C=CCC)CC)(CC)CC1CC,O=C(OC(C)CCCCC=C(C)CC(=O)O)C=C(C)CCCCCCC,O=C(OC)CC1OOC(CC(=CC(C=CCC)CC)C)(CC)CC1CC,OC1(C)CC2OC(C3C2C(=C)CCC3C(C)C)C(O)(C)CCC1OCC,O=C(O)CCCCCCCCCCC(=O)C(=C(C(=O)CCCCC)C)C,O=C(O)C=CC(O)(CC)CC(O)(C=C(CC)CC(C=CCC)CC)CC,O=C1OCC=CCCC(OC(=O)CCCCCCCCCCCC)CC1,OCC1=CCCC(O)(C=CC2(OC(CC1)C(OCC)(C)CC2)C(C)C)C,O=C(CC)C(C)C(O)C(=CC(C)C(O)C(=CC(C)C(O)C(=CC)C)C)C,O=C(OCC(O)C(O)(C)CCC1C(=C)CCC2C(C)(C)CCCC12C)C,O=C(OCC(O)C1(OC2(C)CCC3C(C)(C)CCCC3(C)C2CC1)C)C,O=C(OC(CCC(C)C1CCC(=CC1O)C)C(O)(C)CCC=C(C)C)C,O(C)C1OC(OC)C2(OC3(CC2)C(C)CCC4C(C)(C)CCCC43C)C1,O=C(OCC(O)C1(C)CCC2C(O)(CCC3C(C)(C)CCCC23C)C1)C,O=C(C=CC1OC1C(=O)O)CCCCCCCCCCCCCCCC,O=C(O)C1(C)CCCC2(C)C(C(=C)CCC12)CCC(C)CC(OC)OC,O=C(OC)C(CCO)CCC1=C(C)C(OC)CC2C1(C)CCCC2(C)C,OCC(O)CC(O)CC(C(=C)CC1(OC(C=CCC(=C)C)C(C)C1)C)C,O=C(O)C(CC=CCCCCCCCCC1C=C(CO)CC1)CCCO,O=C(OCC=C(C)CCC1C(O)(C)CCC2C(C)(CO)CCCC12C)C,O=C(OCC1(C)CCCC2(C)C(CCC(=CCO)C)C(O)(C)CCC12)C,O=C(OC1CCC2(C)C(CCC(=CCO)C)C(O)(C)CCC2C1(C)C)C,O=C(OCC(=CCCC(=CCO)C)CCCC(C)C(O)CC=C(C)C)C,O=C(C)C12CC(C)C(CO)(CCC(=CCO)CO)C2CCCCC1(C)C,O=C1OC(CC(=C1)C)CC(C)CCCC(C)CCCC(OC(=O)C)(C)C,OC1CCC2(C)C3C(O)CC4(C)C(CCC4(O)C(O)C)C3CCC2(C)C1,O=C(OC)CC(C)CCC1C(=CCC2C(C)(C)C(O)CCC12C)COC,OCCCCCCCCCCCCCC=CC#CC=COCC(O)CO,OCC(O)CC(O)CC(C(=C)C=C(C)CC(C)C(O)C=CCC(=C)C)C 1401,1401,1401,1401,1401,1401,1401,1401,1401,1401,1401,1401,1401,1401,1401,1401,1401,1401,1401,1401,1401,1401,1401,1401,1401,1401,1401,1401,1401,1401,1401,1401,1401 1.0,0.9644753534686727,0.9690153024960115,0.9668930302967385,0.9626167569892771,0.9657352666996525,0.948121293926771,0.9424622696763058,0.9523978935561631,0.939100995317093,0.9335921647534168,0.9261425307201256,0.9240667492727823,0.9019871687505548,0.8471805508740786,0.8659904238658529,0.8393392516307107,0.8433274558201168,0.8573256753172525,0.8517600054107972,0.8443503886664341,0.8382452763642454,0.8430978722532901,0.8332576132717503,0.8368273517943111,0.8345692237655968,0.8282051501540574,0.8280716244401134,0.8187921017578849,0.779727650321229,0.7958222307670849,0.7666929232866568,0.7666785671999349 1.0 InChI=1S/C15H20O3/c1-9-8-14-13(11(3)15(17)18-14)7-6-12(9)5-4-10(2)16/h6,9,13-14H,3-5,7-8H2,1-2H3 CCMSLIB00004692181 Prenol lipids C=C1C(=O)OC2CC(C)C(CCC(C)=O)=CCC12 765 1.0 1.0 InChI=1S/C16H33NO3/c1-2-3-4-5-6-7-8-9-10-11-16(20)17(12-14-18)13-15-19/h18-19H,2-15H2,1H3 CCMSLIB00000842020 Fatty Acyls CCCCCCCCCCCC(=O)N(CCO)CCO 782 1.0 1.0 InChI=1S/C17H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(20)16(18)15-19/h16-17,19-20H,2-15,18H2,1H3 CCMSLIB00000579284 Organonitrogen compounds CCCCCCCCCCCCCCC(C(CO)N)O 825 1.0 1.0 InChI=1S/C14H30O4S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-19(15,16)17;/h2-14H2,1H3,(H,15,16,17);/q;+1/p-1 CCMSLIB00004716390 Organic sulfuric acids and derivatives CCCCCCCCCCCCCCOS(=O)(=O)[O-].[Na+] 893 1.0 1.0,1.0 InChI=1S/C14H30O4S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-19(15,16)17;/h2-14H2,1H3,(H,15,16,17);/q;+1/p-1,InChI=1S/C14H30O4S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-19(15,16)17;/h2-14H2,1H3,(H,15,16,17);/q;+1/p-1 , CCMSLIB00004716391,CCMSLIB00004716391 , Organic sulfuric acids and derivatives,Organic sulfuric acids and derivatives CCCCCCCCCCCCCCOS(=O)(=O)[O-].[Na+],CCCCCCCCCCCCCCOS(=O)(=O)[O-].[Na+] 917,917 1.0,1.0 1.0,0.9741835893549085,0.9446227402467324,0.897227491099594,0.8935139111690209,0.8371246383795385,0.8137694779969407,0.4460037122373788 InChI=1S/C40H60O9/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-39(42)47-28-33(22-31-20-21-35-36(24-31)49-29-48-35)34(27-46-30(2)41)23-32-25-37(43-3)40(45-5)38(26-32)44-4/h20-21,24-26,33-34H,6-19,22-23,27-29H2,1-5H3,InChI=1S/C40H60O9/c1-9-11-24(3)40(46)25(4)12-10-13-35-36-15-14-31(47-36)20-30(41)18-27(6)32(42)21-33(43)29(8)26(5)16-23(2)17-34(44)38-19-28(7)37(48-38)22-39(45)49-35/h10,12-13,16,27-29,31,33-38,40,43-44,46H,2-3,9,11,14-15,17-22H2,1,4-8H3,InChI=1S/C39H55N7O4/c1-11-15-17-26(13-3)37(47)41-27-18-21-31(49-10)29(24-27)34-43-35-32(38(48)50-39(6,7)8)33(40-9)36(46(35)44-34)42-30-20-19-28(23-25(30)5)45(14-4)22-16-12-2/h18-21,23-24,26,48H,11-17,22H2,1-10H3,(H,41,47)/p-1,InChI=1S/C47H56O4/c48-32-35-19-18-33(26-35)10-3-1-2-4-12-36-13-7-8-17-45(46(50)51)47(25-24-40-29-38-14-5-6-15-39(38)30-41(40)31-47)42-16-9-11-34(27-42)28-44(36)37-20-22-43(49)23-21-37/h5-9,11,14-16,20-23,26-27,29-30,33,36,40-41,44-45,48-49H,1-4,10,12-13,17-19,24-25,28,31-32H2,(H,50,51),InChI=1S/C34H60N4O10/c1-7-9-11-13-23-17-29(41)35-25(15-21(3)4)31(43)38-28(20-40)34(46)48-24(14-12-10-8-2)18-30(42)36-27(19-39)32(44)37-26(16-22(5)6)33(45)47-23/h21-28,39-40H,7-20H2,1-6H3,(H,35,41)(H,36,42)(H,37,44)(H,38,43),InChI=1S/C39H60N2O8/c1-35-13-9-24(48-19-7-18-47-5)21-29(35)30(42)22-28-27(35)10-14-36(2)38(15-16-39(28,36)46)12-6-8-23-20-26-25(11-17-40-4)31(33(43)37(38,3)45)49-32(26)34(44)41-23/h22-27,29,31-34,40-41,43-46H,7-11,13-21H2,1-5H3,InChI=1S/C40H60O9/c1-15-30(41)23(8)38-26(11)35(45)27(12)39(49-38)29(14)40(48-33(43)18-20(4)5)28(13)37(47-32(42)17-3)22(7)19-21(6)36-25(10)34(44)24(9)31(16-2)46-36/h19-21,23,28-30,37,40-41H,15-18H2,1-14H3,InChI=1S/C40H60O9/c1-11-22(3)33(46)48-31-32(49-34(47)23(4)12-2)40(21-42)25(19-35(31,5)6)24-13-14-27-36(7)17-16-28(43)37(8,20-41)26(36)15-18-38(27,9)39(24,10)29(44)30(40)45/h11-13,20,25-32,42-45H,14-19,21H2,1-10H3 684.4237335,684.4237334999999,684.4242767879101,684.4178602719999,684.4309441199999,684.4349668799999,684.4237334999999,684.4237335 CNP0117855,CNP0430937,CNP0326835,CNP0104153,CNP0355031,CNP0087463,CNP0123992,CNP0317276 C40H60O9,C40H60O9,C39H54N7O4-,C47H56O4,C34H60N4O10,C39H60N2O8,C40H60O9,C40H60O9 nan,nan,Azoles,Anthracenes,nan,nan,Prenol lipids,nan O=C(OCC(CC1=CC(OC)=C(OC)C(OC)=C1)C(COC(=O)CCCCCCCCCCCCCCC)CC2=CC=C3OCOC3=C2)C,O=C1OC(C=CC=C(C)C(O)C(=C)CCC)C2OC(CC(=O)CC(C(=O)CC(O)C(C(=CC(=C)CC(O)C3OC(C1)C(C)C3)C)C)C)CC2,O=C(NC=1C=CC(OC)=C(C1)C=2N=C3C(=C([O-])OC(C)(C)C)C(=NC)C(=NC4=CC=C(C=C4C)N(CC)CCCC)N3N2)C(CC)CCCC,O=C(O)C1CC=CCC(CCCCCCC2C=C(CO)CC2)C(C3=CC=C(O)C=C3)CC4=CC=CC(=C4)C51CCC6C=C7C=CC=CC7=CC6C5,O=C1NC(C(=O)NC(C(=O)OC(CC(=O)NC(C(=O)NC(C(=O)OC(C1)CCCCC)CO)CC(C)C)CCCCC)CC(C)C)CO,O=C1C=C2C(CCC3(C)C2(O)CCC43C#CCC5NC(O)C6OC(C(O)C4(O)C)C(CCNC)C6C5)C7(C)CCC(OCCCOC)CC17,O=C1C(=C(OC(=C1C)C(C=C(C)C(OC(=O)CC)C(C)C(OC(=O)CC(C)C)C(C=2OC(=C(C(=O)C2C)C)C(C)C(O)CC)C)C)CC)C,O=CC1(C)C(O)CCC2(C)C1CCC3(C)C2CC=C4C5CC(C)(C)C(OC(=O)C(=CC)C)C(OC(=O)C(=CC)C)C5(CO)C(O)C(O)C43C 1443,1443,1443,1443,1443,1443,1443,1443 0.8196426491069361,1.0,0.7592060649253685,0.7704356692468346,0.7738797812135638,0.7660293887927336,0.7123301543137152,0.8047404258967645 1.0,0.9393963573183464,0.8707342122566252,0.7960335165858577,0.7906749445027919,0.7739114884478753,0.7572034027012956,0.5610934476197919,0.5591199462559948,0.3749796175359058,0.3587330000765146,0.3514128534940662,0.3404631067552653,0.3392593901578521,0.3365443493550698,0.3365443493550698,0.3362522174861008,0.3307896977093263,0.3279230513076128,0.3257596716228109,0.321783830427847,0.321783830427847,0.3189516417945919,0.3177852963289804,0.3164631466746072,0.315931289640022,0.3134004868170333,0.3122334834736862,0.311454841324794,0.3033718610419291,0.2952710757693414,0.2703458809955353,0.2588488227757755,0.253246542954273,0.253246542954273,0.2346829147598526,0.2274715543326073,0.2021894956761076,0.1855747952659552,0.1845183919186556,0.1845183919186556,0.1513827536834524,0.1100008464065721,0.0416861995124443 InChI=1S/C18H32O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16(19)18(2,21-3)22-17(15)20/h14,16,19H,4-13H2,1-3H3,InChI=1S/C18H32O4/c1-5-9-10-14(6-2)12-18(8-4)13-15(7-3)16(21-22-18)11-17(19)20/h13-14,16H,5-12H2,1-4H3,(H,19,20),InChI=1S/C18H32O4/c1-5-8-9-13-11-17(21,6-2)16(12(13)4)18(7-3)14(19)10-15(20)22-18/h12-14,16,19,21H,5-11H2,1-4H3,InChI=1S/C18H32O4/c1-6-9-10-13(4)12-17(7-2)16(22-17)18(8-3)14(21-18)11-15(19)20-5/h13-14,16H,6-12H2,1-5H3,InChI=1S/C18H32O4/c1-6-9-10-14(4)12-18(8-3)13-15(7-2)16(21-22-18)11-17(19)20-5/h13-14,16H,6-12H2,1-5H3,InChI=1S/C18H32O4/c1-4-5-6-7-8-9-10-11-12-13-14-16(18(21)22-3)17(20)15(2)19/h14,17,20H,4-13H2,1-3H3,InChI=1S/C18H32O4/c1-3-4-5-6-7-8-9-10-12-16(21-15(2)19)17-13-11-14-18(20)22-17/h16-17H,3-14H2,1-2H3,InChI=1S/C18H32O4/c1-2-3-5-9-17-10-7-4-6-8-15(19)11-12-16(20)13-14-18(21)22-17/h13-17,19-20H,2-12H2,1H3,InChI=1S/C18H32O4/c1-2-3-4-5-6-7-8-9-17-13-12-15(19)10-11-16(20)14-18(21)22-17/h10-11,15-17,19-20H,2-9,12-14H2,1H3,InChI=1S/C18H32O4/c1-2-3-6-11-16(19)13-9-10-14-17(20)12-7-4-5-8-15-18(21)22/h9-10,13-14,16-17,19-20H,2-8,11-12,15H2,1H3,(H,21,22),InChI=1S/C18H32O4/c1-2-3-4-5-7-10-13-16(19)17(20)14-11-8-6-9-12-15-18(21)22/h3-4,7,10,16-17,19-20H,2,5-6,8-9,11-15H2,1H3,(H,21,22),InChI=1S/C16H29N3O3/c1-21-12-16(20)17-9-15-8-13-2-3-19(15)11-14(13)10-18-4-6-22-7-5-18/h13-15H,2-12H2,1H3,(H,17,20)/p+1,InChI=1S/C18H32O4/c1-2-3-4-10-13-16(19)17(20)14-11-8-6-5-7-9-12-15-18(21)22/h6,8,11,14,16-17,19-20H,2-5,7,9-10,12-13,15H2,1H3,(H,21,22),InChI=1S/C18H32O4/c1-2-3-4-5-6-7-8-11-14-17(19)15-12-9-10-13-16-18(20)22-21/h6-7,11,14,17,19,21H,2-5,8-10,12-13,15-16H2,1H3,InChI=1S/C18H32O4/c1-2-3-10-13-16(19)17(20)14-11-8-6-4-5-7-9-12-15-18(21)22/h8,14,16-17,19-20H,2-7,9-10,12-13,15H2,1H3,(H,21,22),InChI=1S/C18H32O4/c1-2-3-4-5-6-7-8-10-13-16(19)17(20)14-11-9-12-15-18(21)22/h6-7,10,13,16-17,19-20H,2-5,8-9,11-12,14-15H2,1H3,(H,21,22),InChI=1S/C18H32O4/c1-2-3-13-16(19)17(20)14-11-9-7-5-4-6-8-10-12-15-18(21)22/h7,9,11,14,16-17,19-20H,2-6,8,10,12-13,15H2,1H3,(H,21,22),InChI=1S/C18H32O4/c19-17(20)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(21)22/h13,15H,1-12,14,16H2,(H,19,20)(H,21,22),InChI=1S/C18H32O4/c1-6-9-10-14(7-2)12-18(4)13-15(8-3)16(21-22-18)11-17(19)20-5/h9-10,14-16H,6-8,11-13H2,1-5H3,InChI=1S/C18H32O4/c19-15-11-7-2-1-4-8-12-16-17(22-16)13-9-5-3-6-10-14-18(20)21/h4,8,16-17,19H,1-3,5-7,9-15H2,(H,20,21),InChI=1S/C18H32O4/c1-2-3-9-13-16-18(22-16)15(19)12-10-7-5-4-6-8-11-14-17(20)21/h10,12,15-16,18-19H,2-9,11,13-14H2,1H3,(H,20,21),InChI=1S/C18H32O4/c1-2-3-10-13-16(19)17(20)14-11-8-6-4-5-7-9-12-15-18(21)22/h3,8,10-11,16-17,19-20H,2,4-7,9,12-15H2,1H3,(H,21,22),InChI=1S/C18H32O4/c1-2-3-7-10-15(19)13-14-17-16(22-17)11-8-5-4-6-9-12-18(20)21/h13-17,19H,2-12H2,1H3,(H,20,21),InChI=1S/C18H32O4/c19-17(20)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(21)22/h1-2H,3-16H2,(H,19,20)(H,21,22),InChI=1S/C18H32O4/c1-2-3-7-11-16-17(22-16)14-13-15(19)10-8-5-4-6-9-12-18(20)21/h13-17,19H,2-12H2,1H3,(H,20,21),InChI=1S/C18H32O4/c1-2-3-4-8-11-16(19)14-15-17(20)12-9-6-5-7-10-13-18(21)22/h14-15,17,20H,2-13H2,1H3,(H,21,22),InChI=1S/C18H32O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18(21)22-17(15-19)16-20/h8-11,17,19-20H,2-7,12-16H2,1H3,InChI=1S/C18H32O4/c1-2-3-6-12-16(19)17-13-9-11-15(22-17)10-7-4-5-8-14-18(20)21/h9,11,15-17,19H,2-8,10,12-14H2,1H3,(H,20,21),InChI=1S/C18H32O4/c1-6-9-16-14(8-3)12-18(4,22-16)11-13(7-2)15(19)10-17(20)21-5/h6,9,13-16,19H,7-8,10-12H2,1-5H3,InChI=1S/C18H32O4/c1-5-9-10-14(6-2)12-18(8-4)13-15(7-3)16(21-22-18)11-17(19)20/h9-10,14-16H,5-8,11-13H2,1-4H3,(H,19,20),InChI=1S/C18H32O4/c1-13(20)22-11-7-15-17(3)9-5-8-16(2,12-19)14(17)6-10-18(15,4)21/h14-15,19,21H,5-12H2,1-4H3,InChI=1S/C18H32O4/c19-15-11-7-2-1-4-8-12-16-17(22-16)13-9-5-3-6-10-14-18(20)21/h15-17H,1-14H2,(H,20,21),InChI=1S/C18H32O4/c1-15(19)9-5-4-7-11-16(20)10-6-2-3-8-12-17-13-14-18(21)22-17/h7,11,15-17,19-20H,2-6,8-10,12-14H2,1H3,InChI=1S/C18H32O4/c1-2-3-7-10-14-16(21-14)13-17-15(22-17)11-8-5-4-6-9-12-18(19)20/h14-17H,2-13H2,1H3,(H,19,20),InChI=1S/C18H32O4/c1-2-3-8-11-16(19)14-15-17(20)12-9-6-4-5-7-10-13-18(21)22/h14-16,19H,2-13H2,1H3,(H,21,22),InChI=1S/C18H32O4/c1-2-3-4-7-10-13-16(19)17(20)14-11-8-5-6-9-12-15-18(21)22/h10-11,13-14,16-17,19-20H,2-9,12,15H2,1H3,(H,21,22),InChI=1S/C18H32O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(19)17(20)18(21)22/h14-15,19-20H,2-13H2,1H3,(H,21,22),InChI=1S/C18H32O4/c1-3-4-5-6-7-8-9-10-11-17-13-15(18(20)22-17)12-16(19)14-21-2/h3,15-17,19H,1,4-14H2,2H3,InChI=1S/C18H32O4/c1-2-3-4-5-6-7-8-11-14-17(22-21)15-12-9-10-13-16-18(19)20/h6-7,11,14,17,21H,2-5,8-10,12-13,15-16H2,1H3,(H,19,20),InChI=1S/C18H32O4/c1-2-3-4-5-6-7-8-9-10-11-12-17(21)22-18-15(19)13-14-16(18)20/h13-16,18-20H,2-12H2,1H3,InChI=1S/C18H34O4/c19-17(20)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(21)22/h1-16H2,(H,19,20)(H,21,22)/p-2,InChI=1S/C18H32O4/c1-2-3-4-5-6-7-8-9-10-11-14-18(22)16(20)13-12-15(19)17(18)21/h12-13,16-17,20-22H,2-11,14H2,1H3,InChI=1S/C18H32O4/c1-2-3-4-5-6-9-12-16(19)15-17(20)13-10-7-8-11-14-18(21)22/h15,19H,2-14H2,1H3,(H,21,22),InChI=1S/C18H32O4/c1-2-3-4-5-6-7-8-9-10-11-12-15(19)18(22)16(20)13-14-17(18)21/h13-16,19-20,22H,2-12H2,1H3 312.230059504,312.230059504,312.230059504,312.230059504,312.230059504,312.230059504,312.230059504,312.230059504,312.230059504,312.230059504,312.230059504,312.22816824009,312.230059504,312.230059504,312.230059504,312.230059504,312.230059504,312.23005950399994,312.230059504,312.23005950399994,312.230059504,312.230059504,312.230059504,312.23005950399994,312.230059504,312.230059504,312.230059504,312.230059504,312.230059504,312.230059504,312.230059504,312.23005950399994,312.230059504,312.230059504,312.230059504,312.230059504,312.230059504,312.230059504,312.230059504,312.230059504,312.23115666381995,312.23005950399994,312.230059504,312.230059504 CNP0175525,CNP0240631,CNP0216636,CNP0436422,CNP0316324,CNP0140149,CNP0280482,CNP0435071,CNP0241613,CNP0143966,CNP0084951,CNP0060891,CNP0189742,CNP0353729,CNP0072186,CNP0425367,CNP0089932,CNP0323144,CNP0177021,CNP0242962,CNP0223876,CNP0386665,CNP0243508,CNP0104386,CNP0045695,CNP0086453,CNP0077733,CNP0353732,CNP0329846,CNP0257255,CNP0396731,CNP0278725,CNP0106201,CNP0024438,CNP0130823,CNP0272510,CNP0075031,CNP0158330,CNP0205153,CNP0188696,CNP0251205,CNP0073463,CNP0333591,CNP0138919 C18H32O4,C18H32O4,C18H32O4,C18H32O4,C18H32O4,C18H32O4,C18H32O4,C18H32O4,C18H32O4,C18H32O4,C18H32O4,C16H30N3O3+,C18H32O4,C18H32O4,C18H32O4,C18H32O4,C18H32O4,C18H32O4,C18H32O4,C18H32O4,C18H32O4,C18H32O4,C18H32O4,C18H32O4,C18H32O4,C18H32O4,C18H32O4,C18H32O4,C18H32O4,C18H32O4,C18H32O4,C18H32O4,C18H32O4,C18H32O4,C18H32O4,C18H32O4,C18H32O4,C18H32O4,C18H32O4,C18H32O4,C18H32O4-2,C18H32O4,C18H32O4,C18H32O4 nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Dioxanes,Fatty Acyls,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Fatty Acyls,nan,nan,nan,nan,nan,nan,nan,nan O=C1OC(OC)(C)C(O)C1=CCCCCCCCCCCC,O=C(O)CC1OOC(C=C1CC)(CC)CC(CC)CCCC,O=C1OC(CC)(C(O)C1)C2C(C)C(CCCC)CC2(O)CC,O=C(OC)CC1OC1(CC)C2OC2(CC)CC(C)CCCC,O=C(OC)CC1OOC(C=C1CC)(CC)CC(C)CCCC,O=C(OC)C(=CCCCCCCCCCCC)C(O)C(=O)C,O=C(OC(CCCCCCCCCC)C1OC(=O)CCC1)C,O=C1OC(CCCCC)CCCCCC(O)CCC(O)C=C1,O=C1OC(CCCCCCCCC)CCC(O)C=CC(O)C1,O=C(O)CCCCCCC(O)C=CC=CC(O)CCCCC,O=C(O)CCCCCCCC(O)C(O)CC=CCC=CCC,O=C(NCC1CC2CC[NH+]1CC2CN3CCOCC3)COC,O=C(O)CCCCCC=CC=CC(O)C(O)CCCCCC,O=C(OO)CCCCCCC(O)C=CCC=CCCCCC,O=C(O)CCCCCCCC=C=CC(O)C(O)CCCCC,O=C(O)CCCCCC(O)C(O)C=CCC=CCCCCC,O=C(O)CCCCCCCC=CC=CC(O)C(O)CCCC,O=C(O)C=CCCCCCCCCCCCCCCC(=O)O,O=C(OC)CC1OOC(C)(CC(C=CCC)CC)CC1CC,O=C(O)CCCCCCCC1OC1CC=CCCCCCO,O=C(O)CCCCCCCC=CC(O)C1OC1CCCCC,O=C(O)CCCCCCCC=CCC(O)C(O)CC=CCC,O=C(O)CCCCCCCC1OC1C=CC(O)CCCCC,O=C(O)CCCCCCCC=CCCCCCCCC(=O)O,O=C(O)CCCCCCCC(O)C=CC1OC1CCCCC,O=C(O)CCCCCCCC(O)C=CC(=O)CCCCCC,O=C(OC(CO)CO)CCCC=CC=CCCCCCCC,O=C(O)CCCCCCC1OC(CC=C1)C(O)CCCCC,O=C(OC)CC(O)C(CC)CC1(OC(C=CC)C(CC)C1)C,O=C(O)CC1OOC(CC)(CC(C=CCC)CC)CC1CC,O=C(OCCC1C(O)(C)CCC2C(C)(CO)CCCC12C)C,O=CCCCCCCCC1OC1CCCCCCCC(=O)O,O=C1OC(CC1)CCCCCCC(O)C=CCCCC(O)C,O=C(O)CCCCCCCC1OC1CC2OC2CCCCC,O=C(O)CCCCCCCCC(=O)C=CC(O)CCCCC,O=C(O)CCCCCCC=CC(O)C(O)C=CCCCCC,O=C(O)C(O)=C(O)C=CCCCCCCCCCCCCC,O=C1OC(CCCCCCCCC=C)CC1CC(O)COC,O=C(O)CCCCCCC(OO)C=CCC=CCCCCC,O=C(OC1C(O)C=CC1O)CCCCCCCCCCCC,O=C([O-])CCCCCCCCCCCCCCCCC(=O)[O-],O=C1C=CC(O)C(O)(CCCCCCCCCCCC)C1O,O=C(O)CCCCCCC(=O)C=C(O)CCCCCCCC,O=C1C=CC(O)C1(O)C(O)CCCCCCCCCCCC 1107,1107,1107,1107,1107,1107,1107,1107,1107,1107,1107,1107,1107,1107,1107,1107,1107,1107,1107,1107,1107,1107,1107,1107,1107,1107,1107,1107,1107,1107,1107,1107,1107,1107,1107,1107,1107,1107,1107,1107,1107,1107,1107,1107 1.0,0.8539990490727406,0.9557208049512287,0.8680529558421166,0.8007100686000254,0.886327343660208,0.8339085730158278,0.8966205009999587,0.9217327765053756,0.6165218027972134,0.6597868501744826,0.48378436483711224,0.6111433390673329,0.5878029336760162,0.5579012437575402,0.6334549999802352,0.608982108965941,0.6543010800836294,0.5814212164937416,0.7668907714612212,0.7781700808687013,0.644435980625032,0.7409149101439855,0.6200835436613663,0.7396376952336199,0.642335154582038,0.6604843491878494,0.7581608983222587,0.7685471282030227,0.5416600759042225,0.6191467622248791,0.586185372281321,0.7873497238223298,0.5794283433380891,0.6101623395836842,0.6120190003301569,0.4761377107402582,0.6739801662007989,0.499444074289769,0.6194348753067869,0.47574874385302646,0.5425253162793512,0.5211820478403467,0.47446936756352776 1.0,0.9315895792973348,0.8827137950014858,0.8341175250164823,0.7514362213973612,0.0589330889109934 InChI=1S/C32H52N2O3/c1-20(2)28(36)29(37)34(9)27-13-10-22-18-23-14-16-31(5)24(21(3)33(7)8)15-17-32(31,6)26(23)12-11-25(22)30(27,4)19-35/h11-12,14,18,20-21,24-28,35-36H,10,13,15-17,19H2,1-9H3,InChI=1S/C32H52N2O3/c1-9-20(2)28(36)29(37)33-27-13-10-22-18-23-14-16-31(5)24(21(3)34(7)8)15-17-32(31,6)26(23)12-11-25(22)30(27,4)19-35/h11-12,14,18,20-21,24-28,35-36H,9-10,13,15-17,19H2,1-8H3,(H,33,37),InChI=1S/C32H52N2O3/c1-19(35)5-4-6-20-11-25-27-22(8-9-23(34-27)17-33-3)15-32-26(16-30(25,32)13-20)31(37)14-21-7-10-24(28(32)36)29(2,12-21)18-31/h7,10,19-28,33-37H,4-6,8-9,11-18H2,1-3H3,InChI=1S/C32H52N2O3/c1-20(16-21-18-33-34-30(21,6)17-26(36)37-7)22-10-12-29(5)24-9-8-23-27(2,3)25(35)11-13-31(23)19-32(24,31)15-14-28(22,29)4/h20-25,35H,8-19H2,1-7H3,InChI=1S/C34H56OS/c1-4-5-6-7-8-12-15-26-17-19-30-29-18-16-27-24-28(36-32(35)25-13-10-9-11-14-25)20-22-34(27,3)31(29)21-23-33(26,30)2/h16,25-26,28-31H,4-15,17-24H2,1-3H3,InChI=1S/C30H56O6/c1-22(14-11-15-24(3)16-18-25(31)28(4,5)34)12-9-10-13-23(2)17-19-27(33)30(8,36)21-20-26(32)29(6,7)35/h12-13,15,25-27,31-36H,9-11,14,16-21H2,1-8H3 512.397793524,512.397793524,512.3977935239999,512.397793524,512.405187412,512.4076895119999 CNP0088836,CNP0283781,CNP0291445,CNP0269415,CNP0407492,CNP0354302 C32H52N2O3,C32H52N2O3,C32H52N2O3,C32H52N2O3,C34H56OS,C30H56O6 nan,nan,nan,nan,nan,nan O=C(N(C)C1CCC2=CC3=CCC4(C)C(CCC4(C)C3C=CC2C1(C)CO)C(N(C)C)C)C(O)C(C)C,O=C(NC1CCC2=CC3=CCC4(C)C(CCC4(C)C3C=CC2C1(C)CO)C(N(C)C)C)C(O)C(C)CC,OC(C)CCCC1CC2C3NC(CNC)CCC3CC45C(O)C6C=CC7CC(O)(CC6(C)C7)C5CC24C1,O=C(OC)CC1(N=NCC1CC(C)C2CCC3(C)C4CCC5C(C)(C)C(O)CCC65CC46CCC23C)C,O=C(SC1CC2=CCC3C(CCC4(C)C(CCCCCCCC)CCC34)C2(C)CC1)C5CCCCC5,OC(CCC(=CCCC(=CCCC=C(C)CCC(O)C(O)(C)CCC(O)C(O)(C)C)C)C)C(O)(C)C 1813,1813,1813,1813,1813,1813 1.0,0.9296271326238246,0.9589241469765095,0.9013111497529289,0.8162826667931947,0.6566086510301518 1.0,0.998882737491739,0.9493809917199804,0.9473902940197464,0.9379742239024984,0.9379742239024984,0.6006626037750007 InChI=1S/C39H56O2/c1-26(2)28-18-21-36(5)24-25-38(7)29(34(28)36)15-16-31-37(6)22-20-32(35(3,4)30(37)19-23-39(31,38)8)41-33(40)17-14-27-12-10-9-11-13-27/h9-14,17,28-32,34H,1,15-16,18-25H2,2-8H3,InChI=1S/C39H56O2/c1-27(2)13-12-14-28(3)30-21-25-39(8)32-18-19-33-36(4,5)34(41-35(40)20-17-29-15-10-9-11-16-29)23-24-37(33,6)31(32)22-26-38(30,39)7/h9-11,13,15-17,20,28,30,33-34H,12,14,18-19,21-26H2,1-8H3,InChI=1S/C39H56O2/c1-34(2)22-23-36(5)24-25-38(7)28(29(36)26-34)15-16-31-37(6)20-19-32(35(3,4)30(37)18-21-39(31,38)8)41-33(40)17-14-27-12-10-9-11-13-27/h9-14,17,26,28,30-32H,15-16,18-25H2,1-8H3,InChI=1S/C39H56O2/c1-34(2)20-21-36(5)22-24-38(7)30-17-15-28-29(37(30,6)23-25-39(38,8)31(36)26-34)16-18-32(35(28,3)4)41-33(40)19-14-27-12-10-9-11-13-27/h9-15,19,29-32H,16-18,20-26H2,1-8H3,InChI=1S/C39H56O2/c1-26-18-21-36(5)24-25-38(7)29(34(36)27(26)2)15-16-31-37(6)22-20-32(35(3,4)30(37)19-23-39(31,38)8)41-33(40)17-14-28-12-10-9-11-13-28/h9-15,17,26-27,30-32,34H,16,18-25H2,1-8H3,InChI=1S/C39H56O2/c1-34(2)22-23-36(5)24-25-38(7)28(29(36)26-34)15-16-31-37(6)20-19-32(35(3,4)30(37)18-21-39(31,38)8)41-33(40)17-14-27-12-10-9-11-13-27/h9-15,17,29-32H,16,18-26H2,1-8H3,InChI=1S/C39H56O2/c1-28(17-13-19-30(3)21-22-36-32(5)24-34(40)26-38(36,7)8)15-11-12-16-29(2)18-14-20-31(4)23-37-33(6)25-35(41)27-39(37,9)10/h11-22,34-35,40-41H,23-27H2,1-10H3 556.428031032,556.428031032,556.428031032,556.428031032,556.428031032,556.428031032,556.428031032 CNP0220472,CNP0208681,CNP0129443,CNP0320885,CNP0213090,CNP0222885,CNP0215104 C39H56O2,C39H56O2,C39H56O2,C39H56O2,C39H56O2,C39H56O2,C39H56O2 nan,nan,nan,nan,nan,nan,Prenol lipids O=C(OC1CCC2(C)C(CCC3(C)C2CCC4C5C(C(=C)C)CCC5(C)CCC43C)C1(C)C)C=CC=6C=CC=CC6,O=C(OC1CCC2(C3=C(CCC2C1(C)C)C4(C)CCC(C(C)CCC=C(C)C)C4(C)CC3)C)C=CC=5C=CC=CC5,O=C(OC1CCC2(C)C(CCC3(C)C2CCC4C5=CC(C)(C)CCC5(C)CCC43C)C1(C)C)C=CC=6C=CC=CC6,O=C(OC1CCC2C(=CCC3C2(C)CCC4(C)C5CC(C)(C)CCC5(C)CCC34C)C1(C)C)C=CC=6C=CC=CC6,O=C(OC1CCC2(C)C(CCC3(C)C2CC=C4C5C(C)C(C)CCC5(C)CCC43C)C1(C)C)C=CC=6C=CC=CC6,O=C(OC1CCC2(C)C(CCC3(C)C2CC=C4C5CC(C)(C)CCC5(C)CCC43C)C1(C)C)C=CC=6C=CC=CC6,OC1CC(=C(C=CC(=CC=CC(=CC=CC=C(C=CC=C(C)CC2=C(C)CC(O)CC2(C)C)C)C)C)C(C)(C)C1)C 1808,1808,1808,1808,1808,1808,1808 0.9233888399537153,1.0,0.9418943870430396,0.9851849166458265,0.9349865853344165,0.9349865853344165,0.6287856250962619 1.0 InChI=1S/C28H52O5/c1-2-3-4-5-8-13-23(29)14-9-6-7-10-15-24(26(31)32)25(30)16-19-28(33)21-20-27(22-28)17-11-12-18-27/h23-25,29-30,33H,2-22H2,1H3,(H,31,32) 468.381474764 CNP0359536 C28H52O5 nan O=C(O)C(CCCCCCC(O)CCCCCCC)C(O)CCC1(O)CCC2(CCCC2)C1 1811 1.0 1.0,0.8768595701643295,0.8565119373087354,0.8511980040873028,0.8333568056414188,0.7785345329754579,0.7643977928834705,0.7503794599003901,0.6699373727062343,0.5965080342369884,0.5923432910998075,0.5898665231546552,0.584975900908057,0.583691131112655,0.3914078904566012,0.2957449071859169 InChI=1S/C26H44O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(27)25-23(28)20-21-24(29)26(25)30/h6-7,24,28-29H,2-5,8-21H2,1H3,InChI=1S/C26H44O4/c1-16(2)6-7-17(3)20-8-9-21(25(20,4)12-13-27)19-15-23(29)22-14-18(28)10-11-26(22,5)24(19)30/h15-18,20-23,27-29H,6-14H2,1-5H3,InChI=1S/C26H44O4/c1-5-17-21-14-16(27)10-12-26(21,4)20-11-13-25(3)18(15(2)6-9-22(28)29)7-8-19(25)23(20)24(17)30/h15-21,23-24,27,30H,5-14H2,1-4H3,(H,28,29),InChI=1S/C26H44O4/c1-5-30-24(29)11-6-16(2)20-9-10-21-19-8-7-17-14-18(27)12-13-25(17,3)22(19)15-23(28)26(20,21)4/h16-23,27-28H,5-15H2,1-4H3,InChI=1S/C26H44O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-23-29-25(27)26(28)30-24/h17-18,20-21,24H,2-16,19,22-23H2,1H3,InChI=1S/C26H44O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-25(28)23(27)21-24(30-2)26(22)29/h21,28H,3-20H2,1-2H3,InChI=1S/C26H44O4/c1-15(2)6-7-16(3)19-8-9-20-18-13-23(29)26(30)14-17(27)12-22(28)25(26,5)21(18)10-11-24(19,20)4/h6-7,15-23,27-30H,8-14H2,1-5H3,InChI=1S/C26H44O4/c1-15(14-27)5-6-16(2)20-13-23(30)24-18-12-22(29)21-11-17(28)7-9-25(21,3)19(18)8-10-26(20,24)4/h5-6,15-24,27-30H,7-14H2,1-4H3,InChI=1S/C22H40N6O2/c1-2-3-4-5-6-7-8-12-17-19(18-13-11-15-28(18)22(25)27-17)20(29)30-16-10-9-14-26-21(23)24/h17H,2-16H2,1H3,(H2,25,27)(H4,23,24,26),InChI=1S/C24H41N3O3/c1-22(2)16-20(26-17-18-7-6-13-27(18)4)24(9-8-21(28)25-12-14-30-5)11-10-23(3,29)15-19(22)24/h6-7,13,19-20,26,29H,8-12,14-17H2,1-5H3,(H,25,28)/p+1,InChI=1S/C22H38N6O2/c1-2-3-4-5-6-7-8-12-17-19(18-13-11-15-28(18)22(25)27-17)20(29)30-16-10-9-14-26-21(23)24/h25H,2-16H2,1H3,(H4,23,24,26)/p+2,InChI=1S/C22H40N6O2/c1-24-9-6-17(7-10-24)28-11-8-19-21(28)22(30)23-16-18(26(19)3)4-5-20(29)27-14-12-25(2)13-15-27/h17-19,21H,4-16H2,1-3H3,(H,23,30),InChI=1S/C26H44O4/c1-3-22(2)18-15-13-11-9-7-5-4-6-8-10-12-14-16-21-30-26(29)23-19-17-20-24(27)25(23)28/h17,19-20,22,27-28H,3-16,18,21H2,1-2H3,InChI=1S/C26H44O4/c1-5-18(2)13-22(28)30-17-23(3)10-6-11-24(4)21(23)8-7-19-15-26(29,16-27)20-9-12-25(19,24)14-20/h18-21,27,29H,5-17H2,1-4H3,InChI=1S/C26H44O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21-24(28)26(30)25(29)22-19-17-20-23-27/h10-11,24-30H,2-9,12-16,18,21,23H2,1H3,InChI=1S/C26H44O4/c1-23(2)19-15-12-10-8-6-4-3-5-7-9-11-13-16-20-24(28)26(30)25(29)21-17-14-18-22-27/h3-4,23-30H,5-13,15-16,19-20,22H2,1-2H3 420.323959888,420.32395988799993,420.323959888,420.32395988799993,420.323959888,420.323959888,420.32395988799993,420.323959888,420.32127452,420.3220686240901,420.32017736018,420.32127452,420.32395988799993,420.323959888,420.323959888,420.323959888 CNP0235204,CNP0431690,CNP0074702,CNP0272988,CNP0250356,CNP0226918,CNP0386395,CNP0303666,CNP0198694,CNP0037498,CNP0436695,CNP0039259,CNP0142622,CNP0133703,CNP0292762,CNP0194375 C26H44O4,C26H44O4,C26H44O4,C26H44O4,C26H44O4,C26H44O4,C26H44O4,C26H44O4,C22H40N6O2,C24H42N3O3+,C22H40N6O2+2,C22H40N6O2,C26H44O4,C26H44O4,C26H44O4,C26H44O4 nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Diazines,nan,nan,Prenol lipids,nan,nan O=C(C1=C(O)CCC(O)C1=O)CCCCCCCCCCCCC=CCCCCC,O=C1C(=CC(O)C2CC(O)CCC12C)C3CCC(C(C)CCC(C)C)C3(C)CCO,O=C(O)CCC(C)C1CCC2C3C(O)C(CC)C4CC(O)CCC4(C)C3CCC12C,O=C(OCC)CCC(C)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C,O=C1OCC(OC1=O)CC=CCC=CCCCCCCCCCCCCCCCC,O=C1C=C(OC)C(=O)C(=C1O)CCCCCCCCCCCCCCCCCCC,OC1CC(O)C2(C)C3CCC4(C)C(CCC4C3CC(O)C2(O)C1)C(C=CC(C)C)C,OCC(C=CC(C)C1CC(O)C2C3CC(O)C4CC(O)CCC4(C)C3CCC12C)C,O=C(OCCCCNC(=N)N)C1=C2N(C(=N)NC1CCCCCCCCC)CCC2,O=C(NCCOC)CCC12CCC(O)(C)CC2C(C)(C)CC1[NH2+]CC3=CC=CN3C,O=C(OCCCCNC(N)=[NH2+])C=1C(=NC(N)=[N+]2C1CCC2)CCCCCCCCC,O=C1NCC(N(C)C2CCN(C12)C3CCN(C)CC3)CCC(=O)N4CCN(C)CC4,O=C(OCCCCCCCCCCCCCCCC(C)CC)C=1C=CC=C(O)C1O,O=C(OCC1(C)CCCC2(C)C1CCC3CC(O)(CO)C4CCC32C4)CC(C)CC,OCC#CC#CC(O)C(O)C(O)CCCCCCCC=CCCCCCCCCC,OCC#CC#CC(O)C(O)C(O)CCCCCCCC=CCCCCCCC(C)C 1827,1827,1827,1827,1827,1827,1827,1827,1827,1827,1827,1827,1827,1827,1827,1827 1.0,0.9785361883265752,0.8806469737409378,0.9682810843212564,0.9526267124472596,0.8986648145075454,0.8462433044191999,0.8631806739718225,0.7096478373636916,0.6404273063815141,0.6390547006667366,0.6313778675176656,0.6840816911943605,0.8314022976388563,0.5588593399931987,0.5074996001947872 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462.298139064,462.298139064,462.290072916,462.298139064,462.298139064,462.298139064,462.298139064,462.298139064,462.298139064,462.298139064,462.298139064,462.298139064,462.3002705600899,462.298139064,462.298139064,462.298139064,462.2981390639999,462.298139064,462.298139064,462.291614204,462.298139064,462.298139064,462.298139064,462.298139064,462.298139064,462.298139064,462.2981390639999,462.2981390639999,462.298139064,462.298139064,462.298139064,462.298139064,462.298139064,462.298139064,462.298139064,462.298139064,462.2981390639999,462.298139064,462.298139064,462.298139064,462.2981390639999,462.2981390639999,462.298139064,462.2981390639999,462.298139064,462.298139064,462.298139064,462.2981390639999,462.299476456,462.289385948,462.2981390639999,462.298139064,462.2981390639999,462.2981390639999,462.298139064,462.2981390639999,462.298139064,462.298139064,462.298139064,462.2981390639999,462.2981390639999,462.298139064,462.298139064,462.299476456,462.298139064 CNP0156212,CNP0110948,CNP0284987,CNP0160538,CNP0271745,CNP0097964,CNP0271544,CNP0328312,CNP0022075,CNP0342628,CNP0229978,CNP0107768,CNP0052652,CNP0331370,CNP0232974,CNP0136473,CNP0180356,CNP0072943,CNP0331196,CNP0041328,CNP0171214,CNP0405903,CNP0418180,CNP0154555,CNP0109340,CNP0247511,CNP0018650,CNP0180001,CNP0340345,CNP0235098,CNP0078208,CNP0077936,CNP0298971,CNP0283543,CNP0181124,CNP0255439,CNP0133562,CNP0133665,CNP0127410,CNP0190438,CNP0373302,CNP0332907,CNP0401654,CNP0221261,CNP0147874,CNP0319477,CNP0308826,CNP0306771,CNP0262513,CNP0042023,CNP0128673,CNP0298461,CNP0248656,CNP0009740,CNP0283843,CNP0431644,CNP0171655,CNP0245026,CNP0156494,CNP0269549,CNP0415846,CNP0204265,CNP0421207,CNP0255622,CNP0302256 C27H42O6,C27H42O6,C28H43ClO3,C27H42O6,C27H42O6,C27H42O6,C27H42O6,C27H42O6,C27H42O6,C27H42O6,C27H42O6,C27H42O6,C30H40NO3+,C27H42O6,C27H42O6,C27H42O6,C27H42O6,C27H42O6,C27H42O6,C26H42N2O3S,C27H42O6,C27H42O6,C27H42O6,C27H42O6,C27H42O6,C27H42O6,C27H42O6,C27H42O6,C27H42O6,C27H42O6,C27H42O6,C27H42O6,C27H42O6,C27H42O6,C27H42O6,C27H42O6,C27H42O6,C27H42O6,C27H42O6,C27H42O6,C27H42O6,C27H42O6,C27H42O6,C27H42O6,C27H42O6,C27H42O6,C27H42O6,C27H42O6,C28H38N4O2,C26H39FN2O4,C27H42O6,C27H42O6,C27H42O6,C27H42O6,C27H42O6,C27H42O6,C27H42O6,C27H42O6,C27H42O6,C27H42O6,C27H42O6,C27H42O6,C27H42O6,C28H38N4O2,C27H42O6 nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,Prenol lipids,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Steroids and steroid derivatives,nan,nan,nan,nan,Prenol lipids 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408.323959888,408.323959888,408.32395988799993,408.323959888,408.323959888,408.323959888,408.3220686240901,408.323959888,408.323959888,408.323959888,408.32529728 CNP0134833,CNP0134827,CNP0138785,CNP0150844,CNP0280238,CNP0435747,CNP0068937,CNP0077460,CNP0356504,CNP0334882,CNP0331829 C25H44O4,C25H44O4,C25H44O4,C25H44O4,C25H44O4,C25H44O4,C23H42N3O3+,C25H44O4,C25H44O4,C25H44O4,C26H40N4 nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan O=C(OC)C(C)C1OOC(C)(CCCC(C)CCC2C(=C)CCCC2(C)C)CC1,O=C(OC)C(C)C1OOC(C)(CCCC(C)CCC2=C(C)CCCC2(C)C)CC1,OCC(C)CCCC(C)C1C(O)CC2C1CCC3C4CCC(O)CC4CC(O)C32,O=C(OCC1(C)CCCC2(C)C(CCC(C)CCO)C(O)(C)CCC12)C(=CC)C,O=C(OCC1(C)CCCC2(C)C(CCC(C)CCO)C(O)(C)CCC12)C=C(C)C,OCC#CC#CC(O)C(O)C(O)CCCCCCCCCCCCCCC(C)C,OC1CC2C(CC(C(=C)C3CCCCC3)CCC2(O)C)C1(O)CCNC(=[NH2+])NC,O=C1C=CC(O)C(O)C1(O)CCCCCCCCCC=CCCCCCCCC,O=C1OC2(OC(OC2C1=CCCCCCCCCC)CCCCCCCCC)C,O=C(CCCC(=O)CCCCCC(=O)CCCC(=O)CCCCC)CCCCC,N=1C=2C=CC=C(C2NC1CC3C(=CC(CNC4CCN(C)CC4)C(C3)C(C)C)C)C 1666,1666,1666,1666,1666,1666,1666,1666,1666,1666,1666 0.38665157920659143,0.38554839470068925,1.0,0.3962517004052832,0.3972416451109186,0.37922590864202954,0.3520696814096676,0.3771069549834862,0.31173348329187855,0.31617980312755367,0.20442831191604424 1.0,0.992857155060759,0.974052795878848,0.9731833700389272,0.9703917646836068,0.9409912699652953,0.9404076775774238,0.94013748973264,0.94013748973264,0.7633695805561438,0.7559661660038595,0.7502319213873804,0.7474401584334825,0.7472499834638896,0.7471382091025718,0.7211042417865148,0.7193198628243075,0.7180455596381867,0.7174619489744128,0.7174619489744128,0.7033293258406644,0.6880248668543918 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436.355260016,436.35526001599993,436.35526001599993,436.35526001599993,436.35526001599993,436.35526001599993,436.35526001599993,436.35526001599993,436.35526001599993,436.35526001599993,436.35526001599993,436.35526001599993,436.35526001599993,436.355260016,436.35526001599993,436.35526001599993,436.35526001599993,436.35526001599993,436.35526001599993,436.35526001599993,436.35526001599993,436.35526001599993 CNP0236991,CNP0433237,CNP0157904,CNP0018700,CNP0274610,CNP0148010,CNP0258267,CNP0233040,CNP0290900,CNP0218132,CNP0368310,CNP0227199,CNP0275692,CNP0376716,CNP0211967,CNP0090060,CNP0387080,CNP0002361,CNP0119177,CNP0181151,CNP0211853,CNP0245351 C27H48O4,C27H48O4,C27H48O4,C27H48O4,C27H48O4,C27H48O4,C27H48O4,C27H48O4,C27H48O4,C27H48O4,C27H48O4,C27H48O4,C27H48O4,C27H48O4,C27H48O4,C27H48O4,C27H48O4,C27H48O4,C27H48O4,C27H48O4,C27H48O4,C27H48O4 nan,nan,nan,nan,Steroids and steroid derivatives,nan,nan,Steroids and steroid derivatives,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan OCC12CCC(O)CC2(O)C(O)CC3C4CCC(C(C)CCCC(C)C)C4(C)CCC31,O=C1C(CC(O)C2CC(O)CCC12C)C3CCC(C(C)CCCC(C)C)C3(C)CCO,OCC(C)CCCC(C)C1CCC2C3CC(O)C4(O)CC(O)CCC4(C)C3CCC12C,OCC(CCCC(C)C)C1CCC2C3CCC4C(O)C(O)CCC4(C)C3C(O)CC12C,OCC(C)CCCC(C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C,OCC(C)CCCC(C)C1C(O)CC2C3C(O)CC4CC(O)CCC4(C)C3CCC21C,OCC(C)CCC(O)C(C)C1C(O)CC2C3CCC4CC(O)CCC4(C)C3CCC21C,OCC(C)C(O)CCC(C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C,OCC(O)(C)CCCC(C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C,OC1CCC2(C)C3C(O)CC4(C)C(CCC4C3CC(O)C2(O)C1)C(C)CCCC(C)C,OC1CCC2(C)C3CCC4(C)C(CCC4C3C(O)C(O)C2(O)C1)C(C)CCCC(C)C,OC1CCC2(C)C3(O)CCC4(C)C(CCC4C3CC(O)C2(O)C1)C(C)CCCC(C)C,OC1CC(O)C2(C)C3CCC4(C)C(CCC4C3CC(O)C2(O)C1)C(C)CCCC(C)C,O=C1C=CC(O)C(O)C1(O)CCCCCCCCCCCC=CCCCCCCCC,OC1CCC2(O)C3CCC4(C)C(CCC4C3(C)CC(O)C2(O)C1)C(C)CCCC(C)C,O=C(O)C(CCCCCC1C=CC(CCCCC)CC1)C(O)CCC2(O)CCCCC2,OC1CCC2(C)C(C1)C(O)CC3C4CCC(C(C)CC(O)CC(C)C)C4(C)C(O)CC32,OC1CCC2(C)C(C1)CC(O)C3C4CCC(C(C)CC(O)CC(C)C)C4(C)C(O)CC32,OC1CCC2(C)C(C1)CC(O)C3C4CCC(C(C)CCCC(O)(C)C)C4(C)C(O)CC32,OC1CCC2(C)C(C1)CC(O)C3C4CCC(C(C)CCC(O)C(C)C)C4(C)C(O)CC32,OC1CCC2(C)C3CCC4(C)C(CC(O)C4C3CC(O)C2C1)C(C)CCC(O)C(C)C,OC1CC2CCC3C4CCC(C(C)C(O)C(O)CC(C)C)C4(C)CCC3C2(C)CC1O 1840,1840,1840,1840,1840,1840,1840,1840,1840,1840,1840,1840,1840,1840,1840,1840,1840,1840,1840,1840,1840,1840 1.0,0.9665282737095418,0.9904262345774814,0.9559180128404672,0.9237773100559097,0.9409783059213696,0.9345134364353148,0.9410762224616993,0.9257557758746213,0.9126902414221635,0.9099585962738732,0.9078428263983535,0.9068127468756769,0.7621400244500384,0.906701336334097,0.935861782811391,0.821715610803627,0.8461248055933716,0.8304535472083102,0.8304535472083102,0.865771358182822,0.8315335926569236 1.0,0.9003260589188581 InChI=1S/C26H46O4/c1-2-3-5-10-21-13-15-22(16-14-21)11-6-4-7-12-23(25(28)29)24(27)17-20-26(30)18-8-9-19-26/h13,15,21-24,27,30H,2-12,14,16-20H2,1H3,(H,28,29),InChI=1S/C26H46O4/c1-5-17(27)7-6-15(2)19-8-9-20-24-21(14-23(30)26(19,20)4)25(3)11-10-18(28)12-16(25)13-22(24)29/h15-24,27-30H,5-14H2,1-4H3 422.33960995199993,422.33960995199993 CNP0419398,CNP0315072 C26H46O4,C26H46O4 nan,nan O=C(O)C(CCCCCC1C=CC(CCCCC)CC1)C(O)CCC2(O)CCCC2,OC(CC)CCC(C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C 1703,1703 0.651157395056366,1.0 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CNP0191722,CNP0142201,CNP0105138,CNP0275379,CNP0292225,CNP0111253,CNP0243486,CNP0267330,CNP0206312,CNP0282760,CNP0113237,CNP0201953,CNP0369574,CNP0334480,CNP0110303,CNP0112292,CNP0281123,CNP0286557,CNP0110736,CNP0188941,CNP0247595,CNP0291186,CNP0135181,CNP0128703,CNP0142211,CNP0421635,CNP0319843,CNP0314116,CNP0418376,CNP0115828,CNP0247701,CNP0167301,CNP0181545,CNP0436157,CNP0357151,CNP0342618,CNP0369687,CNP0143921,CNP0317415,CNP0287927,CNP0092120,CNP0279124,CNP0422510,CNP0196193,CNP0120451,CNP0301349,CNP0388896,CNP0318819,CNP0384307,CNP0310038,CNP0341390,CNP0283290,CNP0431488,CNP0199962,CNP0279791,CNP0148288,CNP0229207,CNP0118015,CNP0153334,CNP0167649,CNP0178978,CNP0135895,CNP0329858,CNP0385330,CNP0316186,CNP0133611,CNP0166870,CNP0228915,CNP0195155,CNP0238558,CNP0249798,CNP0282022,CNP0113209,CNP0169388,CNP0115866,CNP0118612,CNP0227379,CNP0198551,CNP0238645,CNP0117891,CNP0212204,CNP0289856,CNP0299395,CNP0195995,CNP0110946,CNP0309992,CNP0277127,CNP0370344,CNP0194380,CNP0146285,CNP0184530,CNP0155157,CNP0017689,CNP0003421 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lipids,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Steroids and steroid derivatives,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan 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434.33960995199993,434.33960995199993,434.33960995199993,434.339609952,434.33960995199993,434.339609952,434.33960995199993,434.33960995199993,434.33960995199993,434.33960995199993,434.33960995199993,434.33960995199993,434.339609952,434.339609952,434.33960995199993,434.33960995199993,434.33960995199993,434.33960995199993,434.33960995199993,434.33960995199993,434.33960995199993,434.33960995199993,434.339609952,434.33960995199993,434.33960995199993,434.33960995199993,434.33960995199993,434.33960995199993,434.33960995199993,434.33960995199993,434.339609952,434.33960995199993,434.33960995199993,434.339609952,434.33960995199993,434.33960995199993,434.339609952,434.339609952,434.339609952,434.33960995199993,434.33960995199993,434.336924584,434.339609952,434.339609952,434.339609952,434.33960995199993,434.339609952 CNP0082935,CNP0318063,CNP0228519,CNP0228904,CNP0255511,CNP0212075,CNP0160955,CNP0220153,CNP0219502,CNP0167351,CNP0079994,CNP0135293,CNP0160485,CNP0138241,CNP0301708,CNP0418038,CNP0370768,CNP0128325,CNP0428039,CNP0431513,CNP0017691,CNP0290115,CNP0239271,CNP0180736,CNP0431650,CNP0144174,CNP0108317,CNP0435076,CNP0390350,CNP0242030,CNP0328982,CNP0018642,CNP0018643,CNP0316400,CNP0428185,CNP0126455,CNP0075095,CNP0290442,CNP0248023,CNP0103561,CNP0105362,CNP0429360,CNP0157991,CNP0026951,CNP0272302,CNP0260359,CNP0118807 C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C23H42N6O2,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4 nan,nan,Steroids and steroid derivatives,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Steroids and steroid derivatives,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Benzofurans,nan,nan,nan,nan,Steroids and steroid derivatives,nan,nan,nan,nan,Steroids and steroid derivatives,nan,nan,nan,nan,nan,nan 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0.8681456585692764,0.7926469698314603,0.8050529630487159,0.6113349931189593,0.9825499207307788,0.9804764097435428,0.7892825178489308,0.9629556448292879,0.9580893217619173,0.7367054967657293,0.7940377832343289,0.7758364732974573,0.7148556097654324,0.7934993001496752,0.7433635268561893,0.7777305726803789,0.9405476394843651,1.0,1.0,1.0,0.7305824727801374,0.8943262130432192,0.9697662595666541,0.9999782554323876,0.9987086742771182,0.897120061824236,0.7466813903330153,0.9960270325868161,0.7835914545010415,0.7412829080513749,0.6196129997844959,0.9329270881375424,0.9329270881375424,0.6098510884363534,0.7259560456262449,0.9419321201802691,0.7271062567360413,0.7225756738781423,0.5680718892329326,0.6774462929395111,0.9337986577760844,0.5418746150477886,0.7124686274894358,0.5036187693404603,0.506948935264674,0.5244189335119184,0.5553664103334013 1.0,0.8525382707630953,0.7671399034132372,0.7657931824745525,0.743838579257571,0.7257249128939031,0.6809111282732526,0.6620881008700055,0.6305798547085941,0.6071337529824113,0.5694171040184282,0.5440987999725168 InChI=1S/C28H50O4/c1-17(2)18(3)6-7-19(4)22-8-9-24-21-14-25(31)28(32)15-20(30)10-12-26(28,5)23(21)11-13-27(22,24)16-29/h17-25,29-32H,6-16H2,1-5H3,InChI=1S/C31H47NO/c1-20(2)22-8-11-28(4)19-26(16-21(3)27(28)17-22)30-12-9-24-18-25-7-6-23(10-15-33)31(25,14-13-30)29(24,5)32-30/h16,22-25,32-33H,1,6-15,17-19H2,2-5H3/p+1,InChI=1S/C28H50O4/c1-16(2)17(3)7-8-18(4)20-9-10-21-23-22(12-13-26(20,21)5)27(6)14-11-19(29)15-28(27,32)25(31)24(23)30/h16-25,29-32H,7-15H2,1-6H3,InChI=1S/C28H50O4/c1-16(2)17(3)7-8-18(4)21-9-10-22-20-14-25(31)28(32)15-19(29)13-24(30)27(28,6)23(20)11-12-26(21,22)5/h16-25,29-32H,7-15H2,1-6H3,InChI=1S/C28H50O4/c1-16(2)17(3)7-8-18(4)21-9-10-22-20-13-24(31)28(32)14-19(29)11-12-27(28,6)25(20)23(30)15-26(21,22)5/h16-25,29-32H,7-15H2,1-6H3,InChI=1S/C28H50O4/c1-16(2)17(3)7-8-18(4)22-14-23(30)25-20-13-24(31)28(32)15-19(29)9-12-27(28,6)21(20)10-11-26(22,25)5/h16-25,29-32H,7-15H2,1-6H3,InChI=1S/C28H50O4/c1-17(7-8-18(2)25(3,4)31)21-9-10-22-20-15-24(30)28(32)16-19(29)11-14-27(28,6)23(20)12-13-26(21,22)5/h17-24,29-32H,7-16H2,1-6H3,InChI=1S/C30H46N2O/c1-20(32(4)5)25-13-14-26-24-12-11-22-19-23(31-28(33)21-9-7-6-8-10-21)15-17-29(22,2)27(24)16-18-30(25,26)3/h6-10,20,22-27H,11-19H2,1-5H3,(H,31,33),InChI=1S/C28H50O4/c1-15(2)16(3)25(31)26(32)17(4)20-9-10-21-19-8-7-18-13-23(29)24(30)14-28(18,6)22(19)11-12-27(20,21)5/h15-26,29-32H,7-14H2,1-6H3,InChI=1S/C28H50O4/c1-25(2)21-11-9-19(29)17(27(21,5)15-13-23(25)31)7-8-18-20(30)10-12-22-26(3,4)24(32)14-16-28(18,22)6/h17-24,29-32H,7-16H2,1-6H3,InChI=1S/C28H50O4/c1-11-17(3)13-19(5)26(30)21(7)15-23(9)28(32)24(10)16-22(8)27(31)20(6)14-18(4)25(29)12-2/h14-17,19-21,24,26-28,30-32H,11-13H2,1-10H3,InChI=1S/C30H46N2O/c1-20(31-4)25-13-14-26-24-12-11-22-19-23(32(5)28(33)21-9-7-6-8-10-21)15-17-29(22,2)27(24)16-18-30(25,26)3/h6-10,20,22-27,31H,11-19H2,1-5H3 450.37091008,450.37304157609,450.37091007999993,450.37091007999993,450.37091007999993,450.37091007999993,450.37091007999993,450.361014092,450.37091007999993,450.37091007999993,450.37091008,450.361014092 CNP0418725,CNP0097233,CNP0222299,CNP0281346,CNP0147996,CNP0238271,CNP0315340,CNP0204488,CNP0226277,CNP0193743,CNP0232593,CNP0189379 C28H50O4,C31H48NO+,C28H50O4,C28H50O4,C28H50O4,C28H50O4,C28H50O4,C30H46N2O,C28H50O4,C28H50O4,C28H50O4,C30H46N2O Steroids and steroid derivatives,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan OCC12CCC3C(CC(O)C4(O)CC(O)CCC34C)C2CCC1C(C)CCC(C)C(C)C,OCCC1CCC2CC3CCC4(C5=CC(=C6CC(C(=C)C)CCC6(C)C5)C)CCC12C3(C)[NH2+]4,OC1CCC2(C)C3CCC4(C)C(CCC4C3C(O)C(O)C2(O)C1)C(C)CCC(C)C(C)C,OC1CC(O)C2(C)C3CCC4(C)C(CCC4C3CC(O)C2(O)C1)C(C)CCC(C)C(C)C,OC1CCC2(C)C3C(O)CC4(C)C(CCC4C3CC(O)C2(O)C1)C(C)CCC(C)C(C)C,OC1CCC2(C)C3CCC4(C)C(CC(O)C4C3CC(O)C2(O)C1)C(C)CCC(C)C(C)C,OC1CCC2(C)C3CCC4(C)C(CCC4C3CC(O)C2(O)C1)C(C)CCC(C)C(O)(C)C,OC(=NC1CCC2(C)C(CCC3C4CCC(C(N(C)C)C)C4(C)CCC32)C1)C=5C=CC=CC5,OC1CC2CCC3C4CCC(C(C)C(O)C(O)C(C)C(C)C)C4(C)CCC3C2(C)CC1O,OC1CCC2C(C)(C)C(O)CCC2(C)C1CCC3C(O)CCC4C(C)(C)C(O)CCC34C,O=C(C(=CC(C)C(O)C(=CC(C)C(O)C(=CC(C)C(O)C(C)CC(C)CC)C)C)C)CC,O=C(C=1C=CC=CC1)N(C)C2CCC3(C)C(CCC4C5CCC(C(NC)C)C5(C)CCC43)C2 1868,1868,1868,1868,1868,1868,1868,1868,1868,1868,1868,1868 1.0,0.43328365151470555,0.9517899035063114,0.9514577566259261,0.946043009769967,0.9415755677022052,0.9305229744496585,0.3712334125533381,0.912371660637247,0.8469152483614668,0.4200572708972356,0.3415175253674805 1.0,0.8040499010460955,0.7835079081362201 InChI=1S/C29H52O4/c1-17(2)19(10-13-30)7-6-18(3)23-16-26(33)27-21-15-25(32)24-14-20(31)8-11-28(24,4)22(21)9-12-29(23,27)5/h17-27,30-33H,6-16H2,1-5H3,InChI=1S/C29H52O4/c1-16(8-9-17(2)27(3,4)5)19-10-11-20-18-14-22(30)24-26(33)25(32)23(31)15-29(24,7)21(18)12-13-28(19,20)6/h16-26,30-33H,8-15H2,1-7H3,InChI=1S/C29H52O4/c1-16(25(32)26(33)17(2)27(3,4)5)20-10-11-21-19-9-8-18-14-23(30)24(31)15-29(18,7)22(19)12-13-28(20,21)6/h16-26,30-33H,8-15H2,1-7H3 464.386560144,464.38656014399993,464.38656014399993 CNP0300073,CNP0432134,CNP0017819 C29H52O4,C29H52O4,C29H52O4 nan,nan,nan OCCC(CCC(C)C1CC(O)C2C3CC(O)C4CC(O)CCC4(C)C3CCC12C)C(C)C,OC1CC2(C)C3CCC4(C)C(CCC4C3CC(O)C2C(O)C1O)C(C)CCC(C)C(C)(C)C,OC1CC2CCC3C4CCC(C(C)C(O)C(O)C(C)C(C)(C)C)C4(C)CCC3C2(C)CC1O 1918,1918,1918 1.0,0.954070377898915,0.9403820787341737 1.0,0.8432743455325693,0.8351806855325482,0.7747006290413552,0.7637231394173971,0.7385742540409646,0.7357260684278051,0.7066144360886295,0.7021635278460272,0.6978516416807308,0.6960746365413253,0.6761711771526524,0.5763737426118185,0.5684729904718345,0.4971660178154351,0.4971660178154351,0.2880243639008719,0.2159369733395485,0.2159369733395485 InChI=1S/C23H39ClO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22(24)20(26-2)18-21(27-3)23(19)25/h18,25H,4-17H2,1-3H3,InChI=1S/C25H35NO3/c1-16-9-8-12-25(3)14-22-19(13-21(16)25)20(24(28)29-22)15-26(4)17(2)23(27)18-10-6-5-7-11-18/h5-7,10-11,17,19-23,27H,1,8-9,12-15H2,2-4H3/p+1,InChI=1S/C25H35NO3/c1-17-9-8-12-24(2)14-22-19(13-21(17)24)20(23(27)29-22)15-26(4)16-25(3,28)18-10-6-5-7-11-18/h5-7,10-11,19-22,28H,1,8-9,12-16H2,2-4H3/p+1,InChI=1S/C23H34N4O2/c1-4-27(5-2)23(28)14-18-11-12-24-16-19(18)13-20-15-22(29-25-20)17-26(3)21-9-7-6-8-10-21/h6-10,15,18-19,24H,4-5,11-14,16-17H2,1-3H3,InChI=1S/C23H34N4O2/c1-15(2)21-9-17(10-22(28)27-20-6-4-5-7-20)16(3)8-18(21)13-26-23(29)19-11-24-14-25-12-19/h8,11-12,14-15,17-18,20-21H,4-7,9-10,13H2,1-3H3,(H,26,29)(H,27,28),InChI=1S/C22H38O6/c1-12(2)14-7-10-22(6,28-13(3)23)18-15-11-21(5,26)16(24)8-9-20(4,25)19(27-15)17(14)18/h12,14-19,24-26H,7-11H2,1-6H3,InChI=1S/C25H35NO3/c1-16-9-8-12-25(3)14-22-19(13-21(16)25)20(24(28)29-22)15-26(4)17(2)23(27)18-10-6-5-7-11-18/h5-7,10-11,17,19-20,22-23,27H,8-9,12-15H2,1-4H3/p+1,InChI=1S/C23H34N4O2/c1-19(28)25-9-7-21(8-10-25)26-17-23(18-26)16-24(13-20-5-3-2-4-6-20)14-22-15-29-12-11-27(22)23/h2-6,21-22H,7-18H2,1H3,InChI=1S/C23H34N4O2/c1-17-5-7-18(8-6-17)16-27-14-11-20-22(27)23(29)24-15-19(25(20)2)9-10-21(28)26-12-3-4-13-26/h5-8,19-20,22H,3-4,9-16H2,1-2H3,(H,24,29),InChI=1S/C25H35NO3/c1-16-9-8-12-25(3)14-22-19(13-21(16)25)20(24(28)29-22)15-26(4)17(2)23(27)18-10-6-5-7-11-18/h5-7,10-11,13,16-17,19-20,22-23,27H,8-9,12,14-15H2,1-4H3/p+1,InChI=1S/C23H34N4O2/c1-17(28)18-5-7-21(8-6-18)25-23(29)24-14-22-13-19-9-12-27(22)16-20(19)15-26-10-3-2-4-11-26/h5-8,19-20,22H,2-4,9-16H2,1H3,(H2,24,25,29),InChI=1S/C23H34N4O2/c1-23(2)17-26(22(29)24-14-18-8-4-3-5-9-18)16-20-15-25(12-13-27(20)23)21(28)19-10-6-7-11-19/h3-5,8-9,19-20H,6-7,10-17H2,1-2H3,(H,24,29),InChI=1S/C23H34N4O2/c1-25-12-17-8-9-27(21(24)26-2)13-22(17)15-7-6-14-4-3-5-16-10-18(20(28)29)19(11-15)23(14,16)22/h8-9,14-17,25H,3-7,10-13H2,1-2H3,(H2,24,26)(H,28,29),InChI=1S/C22H38O6/c1-15(25)27-14-19(2)8-5-9-20(3)16(19)6-10-21(4)17(20)7-11-22(13-24,28-21)18(26)12-23/h16-18,23-24,26H,5-14H2,1-4H3,InChI=1S/C23H34N4O2/c1-18(28)24-11-9-20(10-12-24)25-13-14-27-21(15-25)16-26(17-23(27,2)3)22(29)19-7-5-4-6-8-19/h4-8,20-21H,9-17H2,1-3H3,InChI=1S/C23H34N4O2/c1-23(2)17-26(21(28)18-9-5-3-6-10-18)16-20-15-25(13-14-27(20)23)22(29)24-19-11-7-4-8-12-19/h3,5-6,9-10,19-20H,4,7-8,11-17H2,1-2H3,(H,24,29),InChI=1S/C22H38O6/c1-16(12-14-23)7-6-8-18(15-27-17(2)24)9-10-19(25)22(5)13-11-20(28-22)21(3,4)26/h8,12,19-20,23,25-26H,6-7,9-11,13-15H2,1-5H3,InChI=1S/C22H38O6/c1-16(9-7-11-19(15-24)12-13-23)8-6-10-17(2)14-20(26)21(22(4,5)27)28-18(3)25/h9-10,12,20-21,23-24,26-27H,6-8,11,13-15H2,1-5H3,InChI=1S/C22H38O6/c1-16(9-7-11-19(15-24)12-13-23)8-6-10-17(2)14-20(28-18(3)25)21(26)22(4,5)27/h9-10,12,20-21,23-24,26-27H,6-8,11,13-15H2,1-5H3 398.258772788,398.26897043208993,398.26897043208993,398.268176328,398.268176328,398.266838936,398.26897043208993,398.268176328,398.268176328,398.26897043209,398.268176328,398.268176328,398.2681763280001,398.2668389359999,398.268176328,398.268176328,398.266838936,398.266838936,398.266838936 CNP0239112,CNP0034914,CNP0162167,CNP0013365,CNP0031477,CNP0109474,CNP0112860,CNP0110142,CNP0075559,CNP0028215,CNP0215655,CNP0017111,CNP0114024,CNP0102975,CNP0017065,CNP0174018,CNP0272745,CNP0124697,CNP0258498 C23H39ClO3,C25H36NO3+,C25H36NO3+,C23H34N4O2,C23H34N4O2,C22H38O6,C25H36NO3+,C23H34N4O2,C23H34N4O2,C25H36NO3+,C23H34N4O2,C23H34N4O2,C23H34N4O2,C22H38O6,C23H34N4O2,C23H34N4O2,C22H38O6,C22H38O6,C22H38O6 nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan ClC1=C(OC)C=C(OC)C(O)=C1CCCCCCCCCCCCCCC,O=C1OC2CC3(C)CCCC(=C)C3CC2C1C[NH+](C)C(C)C(O)C=4C=CC=CC4,O=C1OC2CC3(C)CCCC(=C)C3CC2C1C[NH+](C)CC(O)(C=4C=CC=CC4)C,O=C(N(CC)CC)CC1CCNCC1CC2=NOC(=C2)CN(C=3C=CC=CC3)C,O=C(NCC1C=C(C)C(CC(=O)NC2CCCC2)CC1C(C)C)C=3C=NC=NC3,O=C(OC1(C)CCC(C(C)C)C2C3OC(CC(O)(C)C(O)CCC3(O)C)C21)C,O=C1OC2CC3(C(=C(C)CCC3)CC2C1C[NH+](C)C(C)C(O)C=4C=CC=CC4)C,O=C(N1CCC(N2CC3(N4CCOCC4CN(CC=5C=CC=CC5)C3)C2)CC1)C,O=C1NCC(N(C)C2CCN(CC3=CC=C(C=C3)C)C12)CCC(=O)N4CCCC4,O=C1OC2CC3(C(=CC2C1C[NH+](C)C(C)C(O)C=4C=CC=CC4)C(C)CCC3)C,O=C(NC1=CC=C(C=C1)C(=O)C)NCC2N3CCC(C2)C(CN4CCCCC4)C3,O=C(NCC=1C=CC=CC1)N2CC3N(CCN(C(=O)C4CCCC4)C3)C(C)(C)C2,O=C(O)C1=C2CC3CCC4CCCC(C1)C24C53CN(C=CC5CNC)C(=N)NC,O=C(OCC1(C)CCCC2(C)C3CCC(OC3(C)CCC12)(CO)C(O)CO)C,O=C(C=1C=CC=CC1)N2CC3N(CCN(C3)C4CCN(C(=O)C)CC4)C(C)(C)C2,O=C(NC1CCCCC1)N2CCN3C(C2)CN(C(=O)C=4C=CC=CC4)CC3(C)C,O=C(OCC(=CCCC(=CCO)C)CCC(O)C1(OC(CC1)C(O)(C)C)C)C,O=C(OC(C(O)CC(=CCCC(=CCCC(=CCO)CO)C)C)C(O)(C)C)C,O=C(OC(CC(=CCCC(=CCCC(=CCO)CO)C)C)C(O)C(O)(C)C)C 1183,1183,1183,1183,1183,1183,1183,1183,1183,1183,1183,1183,1183,1183,1183,1183,1183,1183,1183 1.0,0.8642764904961436,0.8548358013708527,0.7714990338529055,0.7754889597697947,0.7793005581684126,0.8069104755736477,0.7336160900571419,0.732122759930999,0.7807012224156364,0.7261875769200175,0.7121055792345183,0.6781578207305384,0.6833348428623897,0.5983554537749409,0.5985398991794604,0.5990477429074667,0.545339403876883,0.5240366407505842 0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0 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CNP0013921,CNP0018507,CNP0063952,CNP0073061,CNP0074873,CNP0075770,CNP0077873,CNP0078084,CNP0085297,CNP0100381,CNP0105721,CNP0110932,CNP0114517,CNP0126134,CNP0128023,CNP0128678,CNP0133417,CNP0134106,CNP0134305,CNP0148290,CNP0148702,CNP0151160,CNP0153162,CNP0164315,CNP0164319,CNP0169690,CNP0172745,CNP0173454,CNP0181986,CNP0188280,CNP0193831,CNP0196618,CNP0201984,CNP0205103,CNP0212193,CNP0216864,CNP0220689,CNP0221773,CNP0224802,CNP0228853,CNP0229114,CNP0231965,CNP0235031,CNP0238086,CNP0238255,CNP0240668,CNP0246821,CNP0247291,CNP0250266,CNP0263498,CNP0271629,CNP0276805,CNP0277974,CNP0278214,CNP0281957,CNP0285467,CNP0295183,CNP0296537,CNP0303790,CNP0307233,CNP0314546,CNP0321296,CNP0321896,CNP0331628,CNP0333989,CNP0345602,CNP0346113,CNP0349717,CNP0352650,CNP0363346,CNP0363998,CNP0368237,CNP0368660,CNP0371038,CNP0403776,CNP0415396,CNP0417401,CNP0420036,CNP0420317,CNP0422842,CNP0427294,CNP0428637,CNP0430530,CNP0430607 C23H34O4,C23H34O4,C23H34O4,C23H34O4,C23H34O4,C23H34O4,C23H34O4,C23H34O4,C23H34O4,C23H34O4,C23H34O4,C23H34O4,C23H34O4,C24H30N4,C23H34O4,C23H34O4,C23H34O4,C23H34O4,C23H34O4,C23H34O4,C23H34O4,C23H34O4,C23H34O4,C23H34O4,C23H34O4,C23H34O4,C23H34O4,C23H34O4,C23H34O4,C23H34O4,C23H34O4,C23H34O4,C23H34O4,C23H34O4,C23H34O4,C23H34O4,C23H34O4,C23H34O4,C23H34O4,C23H34O4,C23H34O4,C23H34O4,C23H34O4,C23H34O4,C23H34O4,C23H34O4,C23H34O4,C23H34O4,C23H34O4,C23H34O4,C23H34O4,C23H34O4,C23H34O4,C23H34O4,C23H34O4,C23H34O4,C23H34O4,C23H34O4,C23H34O4,C23H34O4,C23H34O4,C23H34O4,C23H34O4,C23H34O4,C23H34O4,C23H34O4,C23H34O4,C23H34O4,C23H34O4,C23H34O4,C23H34O4,C23H34O4,C23H34O4,C23H34O4,C23H34O4,C23H34O4,C23H34O4,C23H34O4,C23H34O4,C23H34O4,C23H34O4,C23H34O4,C23H34O4,C22H34N2OS nan,nan,nan,nan,nan,Steroids and steroid derivatives,nan,nan,nan,nan,Prenol lipids,Prenol lipids,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Steroids and steroid derivatives,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,Phenols,nan,Prenol lipids,nan,nan,Organooxygen compounds,nan,nan,nan,Steroids and steroid derivatives,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan 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688.506675276,688.506675276,688.506675276,688.506675276,688.506675276,688.506675276,688.506675276,688.506675276,688.5155393059999 CNP0150747,CNP0057155,CNP0055374,CNP0023682,CNP0060103,CNP0052926,CNP0313911,CNP0052487,CNP0179151 C45H68O5,C45H68O5,C45H68O5,C45H68O5,C45H68O5,C45H68O5,C45H68O5,C45H68O5,C37H73N2O7P nan,nan,nan,nan,nan,nan,nan,nan,nan O=C(OCC(OC(=O)CCCCCC=CCC=CCC=CCC=CCC=CCC)CO)CCCC=CCC=CCC=CCC=CCC=CCC,O=C(OCC(OC(=O)CCCC=CCC=CCC=CCC=CCC=CCC)CO)CCCCCC=CCC=CCC=CCC=CCC=CCC,O=C(OCC(OC(=O)CCCC=CCC=CCC=CCC=CCC=CCC)CO)CCC=CCC=CCC=CCC=CCC=CCCCCC,O=C(OCC(OC(=O)CCC=CCC=CCC=CCC=CCC=CCCCCC)CO)CCCC=CCC=CCC=CCC=CCC=CCC,O=C(OCC(OC(=O)CCCCCCC=CCC=CCC=CCC=CCC)CO)CCC=CCC=CCC=CCC=CCC=CCC=CCC,O=C(OCC(OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC)CO)CCCCCCC=CCC=CCC=CCC=CCC,O=C(OCC(OC(=O)CCCC=CCC=CCC=CCC=CCCCCC)CO)CCC=CCC=CCC=CCC=CCC=CCC=CCC,O=C(OCC(OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC)CO)CCCC=CCC=CCC=CCC=CCCCCC,O=C(NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)C=CCCCCCCCCCCCCC)CC(O)CCCCCC=CCCCC 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InChI=1S/C37H64N4O5/c1-4-6-8-11-26-14-15-28(33(42)19-26)12-9-7-10-13-32(36(44)45)34(43)21-31(25-39-3)37(46)22-29(30(23-37)24-40-5-2)18-27-16-17-41-35(38)20-27/h14-17,20,26,28-34,39-40,42-43,46H,4-13,18-19,21-25H2,1-3H3,(H2,38,41)(H,44,45),InChI=1S/C43H64O4/c1-9-38(3)23-17-32-30(26-38)13-15-34-40(5,19-11-21-42(32,34)7)28-46-36(44)25-37(45)47-29-41(6)20-12-22-43(8)33-18-24-39(4,10-2)27-31(33)14-16-35(41)43/h9-10,13-14,32-35H,1-2,11-12,15-29H2,3-8H3,InChI=1S/C43H64O4/c1-9-38(3)23-17-32-30(26-38)13-15-34-40(5,19-11-21-42(32,34)7)28-46-36(44)25-37(45)47-29-41(6)20-12-22-43(8)33-18-24-39(4,10-2)27-31(33)14-16-35(41)43/h9-10,17-18,30-31,34-35H,1-2,11-16,19-29H2,3-8H3,InChI=1S/C43H64O4/c1-9-42(23-17-32-30(26-42)13-15-34-38(3,4)19-11-21-40(32,34)7)28-46-36(44)25-37(45)47-29-43(10-2)24-18-33-31(27-43)14-16-35-39(5,6)20-12-22-41(33,35)8/h9-10,13-14,32-35H,1-2,11-12,15-29H2,3-8H3,InChI=1S/C43H64O4/c1-36-17-9-32-40(5)15-7-13-38(3,30(40)11-19-42(32,26-36)23-21-36)28-46-34(44)25-35(45)47-29-39(4)14-8-16-41(6)31(39)12-20-43-24-22-37(2,27-43)18-10-33(41)43/h21-24,30-33H,7-20,25-29H2,1-6H3,InChI=1S/C43H64O4/c1-26-24-42-21-15-30-38(3,4)17-9-19-40(30,7)32(42)13-11-28(26)36(42)46-34(44)23-35(45)47-37-29-12-14-33-41(8)20-10-18-39(5,6)31(41)16-22-43(33,37)25-27(29)2/h28-33,36-37H,1-2,9-25H2,3-8H3,InChI=1S/C43H64O4/c1-26-28-11-13-32-40(7)19-9-17-38(3,4)30(40)15-21-42(32,24-28)36(26)46-34(44)23-35(45)47-37-27(2)29-12-14-33-41(8)20-10-18-39(5,6)31(41)16-22-43(33,37)25-29/h28-33,36-37H,1-2,9-25H2,3-8H3,InChI=1S/C43H64O4/c1-9-15-42-23-28-32(44)21-30-27(14-20-41(8)38(4,5)17-11-19-40(30,41)7)35(28)36(46)43(42)31(24-47-25-42)26-12-13-33-37(2,3)16-10-18-39(33,6)29(26)22-34(43)45/h24,26-27,29-30,33,36,46H,9-23,25H2,1-8H3 644.4876711479999,644.4804605279999,644.4804605279999,644.4804605279999,644.4804605279999,644.4804605279999,644.4804605279999,644.480460528 CNP0024549,CNP0157623,CNP0365052,CNP0197782,CNP0142829,CNP0121201,CNP0313922,CNP0338791 C37H64N4O5,C43H64O4,C43H64O4,C43H64O4,C43H64O4,C43H64O4,C43H64O4,C43H64O4 nan,nan,nan,nan,nan,nan,nan,nan O=C(O)C(CCCCCC1C=CC(CCCCC)CC1O)C(O)CC(CNC)C2(O)CC(CNCC)C(CC=3C=CN=C(N)C3)C2,O=C(OCC1(C)CCCC2(C)C3C(=CCC12)CC(C=C)(C)CC3)CC(=O)OCC4(C)CCCC5(C)C6C(=CCC45)CC(C=C)(C)CC6,O=C(OCC1(C)CCCC2(C3=CCC(C=C)(C)CC3CCC21)C)CC(=O)OCC4(C)CCCC5(C6=CCC(C=C)(C)CC6CCC54)C,O=C(OCC1(C=C)CC2=CCC3C(C)(C)CCCC3(C)C2CC1)CC(=O)OCC4(C=C)CC5=CCC6C(C)(C)CCCC6(C)C5CC4,O=C(OCC1(C)CCCC2(C)C3CCC4(C=CC3(CCC12)C4)C)CC(=O)OCC5(C)CCCC6(C)C7CCC8(C=CC7(CCC56)C8)C,O=C(OC1C2C(=C)CC31CCC4C(C)(C)CCCC4(C)C3CC2)CC(=O)OC5C6C(=C)CC75CCC8C(C)(C)CCCC8(C)C7CC6,O=C(OC1C(=C)C2CCC3C4(C)CCCC(C)(C)C4CCC13C2)CC(=O)OC5C(=C)C6CCC7C8(C)CCCC(C)(C)C8CCC57C6,O=C1C2=C(C(O)C34C(=O)CC5C(C4=COCC3(C2)CCC)CCC6C(C)(C)CCCC56C)C7CCC8(C)C(C)(C)CCCC8(C)C7C1 1802,1802,1802,1802,1802,1802,1802,1802 0.8516541196821845,1.0,0.9919788289829575,0.9717302789168842,0.9237908716263117,0.8568842871003923,0.8706851392592743,0.7007303703414135 1.0,0.967524294096429,0.8994920678862393,0.660843837762083,0.5667469107190607,0.560850282196933,0.4119854736489202,0.398406256695008,0.2795163734493192 InChI=1S/C41H60O3/c1-9-37(6,27(2)3)21-18-28(4)32-19-22-39(8)35-16-15-33-29(5)34(44-36(43)17-12-30-10-13-31(42)14-11-30)20-23-40(33)26-41(35,40)25-24-38(32,39)7/h10-14,17,28-29,32-35,42H,2,9,15-16,18-26H2,1,3-8H3,InChI=1S/C41H60O3/c1-9-30(27(2)3)14-10-28(4)32-20-22-39(8)34-18-17-33-37(5,6)35(44-36(43)19-13-29-11-15-31(42)16-12-29)21-23-40(33)26-41(34,40)25-24-38(32,39)7/h11-13,15-16,19,28,30,32-35,42H,2,9-10,14,17-18,20-26H2,1,3-8H3,InChI=1S/C41H60O3/c1-26(2)29-17-20-38(6)23-24-40(8)30(36(29)38)13-15-33-39(7)21-19-34(37(4,5)32(39)18-22-41(33,40)9)44-35(42)16-12-28-11-14-31(43-10)27(3)25-28/h11-12,14,16,25,29-30,32-34,36H,1,13,15,17-24H2,2-10H3,InChI=1S/C36H60N2O5/c1-7-38-24-28(4)14-9-12-27(3)13-10-15-30(26-43-8-2)32-18-20-36(34(32)41)33(16-11-23-39)31(29(5)25-40)17-19-35(36,42)21-22-37-6/h10,13-15,25,32-34,37-39,41-42H,3,7-9,11-12,16-24,26H2,1-2,4-6H3,InChI=1S/C41H60O3/c1-32(2)14-8-15-33(3)20-11-23-37(31-42)24-12-21-35(5)18-9-16-34(4)17-10-19-36(6)22-13-28-41(7)29-27-38-30-39(43)25-26-40(38)44-41/h14,17-18,20,22,24-27,29-30,42-43H,8-13,15-16,19,21,23,28,31H2,1-7H3,InChI=1S/C40H60N2O2/c1-23(2)39-13-11-29-8-7-12-40(29,22-39)37(5)19-28(14-24(3)32(37)20-39)33-10-9-30-16-27-15-26-17-34(41-21-25(4)43)35(44)18-31(26)36(27)38(30,6)42-33/h11,13-14,25-27,29-31,33-36,41-44H,1,7-10,12,15-22H2,2-6H3,InChI=1S/C41H60O3/c1-33(21-14-23-35(3)25-16-27-37(5)29-18-32-40(7,8)43)19-12-13-20-34(2)22-15-24-36(4)26-17-28-38(6)30-31-39(42)41(9,10)44-11/h12-15,17,19-24,26-28,30-31,43H,16,18,25,29,32H2,1-11H3,InChI=1S/C41H60O3/c1-33(21-14-23-35(3)24-16-26-37(5)28-18-31-40(7,8)43)19-12-13-20-34(2)22-15-25-36(4)27-17-29-38(6)39(42)30-32-41(9,10)44-11/h12-17,19-27,29,43H,18,28,30-32H2,1-11H3,InChI=1S/C40H60N2O2/c1-24(2)28-17-32-25(3)15-31(22-36(32,5)38(21-28)10-7-8-11-38)39-12-9-29-19-30-16-27-18-34(41-23-26(4)43)35(44)20-33(27)40(30,14-13-39)37(29,6)42-39/h13-15,26-30,33-35,41-44H,1,7-12,16-23H2,2-6H3 600.45424578,600.45424578,600.45424578,600.45022302,600.45424578,600.46547916,600.45424578,600.45424578,600.46547916 CNP0196739,CNP0279760,CNP0305530,CNP0354768,CNP0017559,CNP0423638,CNP0347829,CNP0189812,CNP0099271 C41H60O3,C41H60O3,C41H60O3,C36H60N2O5,C41H60O3,C40H60N2O2,C41H60O3,C41H60O3,C40H60N2O2 nan,nan,nan,nan,nan,nan,nan,nan,nan 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CNP0258670,CNP0241978,CNP0353387,CNP0164976,CNP0230822,CNP0331412,CNP0318812,CNP0221445,CNP0350211,CNP0268714,CNP0369481,CNP0327530,CNP0425025,CNP0126300,CNP0219652,CNP0153667,CNP0329210,CNP0029321,CNP0175612,CNP0388243,CNP0121928,CNP0176391,CNP0086552,CNP0347292,CNP0320465,CNP0431623,CNP0135274,CNP0227574,CNP0165501,CNP0189485,CNP0303092,CNP0068136,CNP0111513,CNP0214222,CNP0263517,CNP0205791,CNP0433440,CNP0102042,CNP0265973,CNP0048431,CNP0381270,CNP0104828,CNP0416167,CNP0005087,CNP0010654,CNP0314422,CNP0140702,CNP0346780,CNP0142123,CNP0163939,CNP0264389,CNP0273588,CNP0248615,CNP0322899,CNP0313771,CNP0312624 C20H36O4,C20H36O4,C20H36O4,C20H36O4,C20H36O4,C20H36O4,C20H36O4,C20H36O4,C20H36O4,C20H36O4,C18H34N3O3+,C20H36O4,C20H36O4,C20H36O4,C20H36O4,C20H36O4,C20H36O4,C20H36O4-2,C20H36O4,C20H36O4,C20H36O4,C20H36O4,C20H36O4,C20H36O4,C20H36O4,C20H36O4,C20H36O4,C20H36O4,C20H36O4,C20H36O4,C20H36O4,C20H36O4,C20H36O4,C20H36O4,C20H36O4,C20H36O4,C20H36O4,C20H36O4,C20H36O4,C20H36O4,C20H36O4,C20H36O4,C20H36O4,C21H32N4,C21H32N4,C20H36O4,C20H36O4,C20H36O4,C20H36O4,C20H36O4,C20H36O4,C20H36O4,C20H36O4,C20H36O4,C20H36O4,C20H36O4 nan,nan,nan,nan,nan,nan,nan,nan,Fatty Acyls,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,Fatty Acyls,Fatty Acyls,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan O=C1OC(OC)(C)C(O)C1=CCCCCCCCCCCCCC,O=C(OC)C(=CCCCCCCCCCCCCC)C(O)C(=O)C,O=C(O)CC1OOC(C=C(C)CC(C)CCCC)(CC)CC1CC,O=C(O)CC1OOC(CC)(CCCC(C=CCC)CC)CC1CC,O=C(O)CC1OOC(CC)(CC(C)CC(C=CC)CC)CC1CC,O=C(O)CC1OOC(CC)(CC(C)CC(C=CCC)CC)CC1C,O=C1OC(O)C(O)C1CCCCCCC=CCCCCCCCC,O=C1CC(O)C(C=CC(O)CCCCC)C1CCCCCCCO,O=C(O)CCCCCCC1C(O)CCC1C=CC(O)CCCCC,O=C(OC)CCCCCCC(=O)C=C(OC)CCCCCCCC,O=C(NCC1CC2CC[NH+]1CC2CN3CCCC3COC)COC,O=C(O)CC(C)CCC1C(O)(C)CCC2C(C)(C)C(O)CCC12C,O=C(O)CC(C)CCC1C(O)(C)C(O)CC2C(C)(C)CCCC12C,O=C1C=CC(O)C1(O)C(O)CCCCCCCCCCCCCC,O=C(O)CCCCCCCC=CCC(OC(=O)C)CCCCCC,O=C(O)CC(C)CCC1C(O)(C)CC(O)C2C(C)(C)CCCC12C,O=C1CCC2CC(C)(CCC2(C)C1CCCC(O)(C)C)C(O)CO,O=C([O-])CCCCCCCCCCCCCCCCCCC(=O)[O-],O=C(OCC(C)CCCC(C)CC(=O)O)C=C(C)CCCCCC,O=C(OC)CCCCCCCC=CCCCCCCCC(=O)OC,O=C(O)CC(C)CCC1(C)C(C)CCC2(C)C1CCC(O)C2(O)C,O=C(OC)CC(O)C(CC(=CC(=O)CC(CC)CCCC)C)CC,O=C(OCCCCCCCC)C=CC(=O)OCCCCCCCC,OCCCCC=CCC1C(O)CC(O)C1C=CC(O)CCCCC,O=C(OC)C(C)C(O)CCC(O)(C)CCC1C(=C)CCCC1(C)C,O=C(OC)C(C)C(O)CCC(O)(C)CCC1=C(C)CCCC1(C)C,OC1CCC(O)(C=CCC(O)(C=CC(CCC1(O)C)C(C)C)C)C,O=C(OCC(O)CO)CCCCCCCC=CC=CCCCCC,OCC(O)C1(OC2(C)CC(O)C3C(C)(C)CCCC3(C)C2CC1)C,OCC(O)C1(OC2(C)CCC3C(C)(CO)CCCC3(C)C2CC1)C,OC1CC2C(C)(CCC(O)(C=C)C)C(C)CCC2(C)C(O)(C)C1O,OCC(O)C(=C)CCC1C(O)(C)CCC2C(C)(C)C(O)CCC12C,OCC(O)C1(C)CCC2C(O)(CCC3C(C)(C)C(O)CCC23C)C1,OCC(O)C(O)(C)CCC1C(=C)C(O)CC2C(C)(C)CCCC12C,OCC(O)C1(OC2(C)C(O)CC3C(C)(C)CCCC3(C)C2CC1)C,OC1(C)CCCC(O)(C)C2OC(C1)C3C2C(CCC3(O)C)C(C)C,OC1(C)CCCCC(O)(C)C2OC1C3C(CCC(O)(C)C23)C(C)C,OC1CCC(=CCC2(OC(C)(CC2)C(O)CCC1(O)C)C(C)C)C,OCCC1(OC2(CC1)C(C)CC(O)C3C(C)(C)CCCC32C)CO,OCCC1(OC2(CC1)C(C)CCC3C(C)(CO)CCCC32C)CO,O=C(C)C1(CCC(C)CCO)C(O)CC2C(C)(C)C(O)CCC21C,OCC(O)C1(OC2(C)CCC3C(C)(C)CCCC3(C)C2CC1O)C,OCC(O)C1(OC2(C)CCC3C(C)(C)CCCC3(C)C2C(O)C1)C,N1=CC=CC=2N=C(NC12)CC3C(=CC(CNC(C)C)C(C3)C(C)C)C,N=1C=CC=2N=C(NC2C1)CC3C(=CC(CNC(C)C)C(C3)C(C)C)C,OC(C(=CCCC(O)(C=C)C)C)CC=C(C)CCC(O)C(O)(C)C,OCC=C(C)CCC1C(O)(C)CCC2C(C)(C)C(O)C(O)CC12C,O=C(O)CCCCCCCCCC=CC=CC(OO)CCCCC,O=C(OC)C=C(C)CCC=C(C)CCC(O)C(OCCCC)(C)C,OCC=C(CO)CCC=C(C)CCC=C(C)CCC(O)C(O)(C)C,OC(C=C(C)CCC=C(C)CCC(O)C(O)(C)C)CC(O)(C=C)C,OCC=C(C)C(O)CC=C(C)CCC=C(C)CCC(O)C(O)(C)C,OC(CCC1(C)CC2C1CCC3(C)CC2(O)CCC3O)C(O)(C)C,OCC(O)C(=C)CCC1(C)C(C)CCC2(C)C1CCC(O)C2(O)C,O=C(O)CC(C)CCC1(C)C(C)CCC2(C)C1CCCC2(O)CO,OCCC(CO)CCC1C(C)CC=C2C(CO)(CO)CCCC21C 1270,1270,1270,1270,1270,1270,1270,1270,1270,1270,1270,1270,1270,1270,1270,1270,1270,1270,1270,1270,1270,1270,1270,1270,1270,1270,1270,1270,1270,1270,1270,1270,1270,1270,1270,1270,1270,1270,1270,1270,1270,1270,1270,1270,1270,1270,1270,1270,1270,1270,1270,1270,1270,1270,1270,1270 1.0,0.9975604033924367,0.9419339701159,0.8893254420915117,0.8893254420915117,0.8743332524357256,0.9194253490583628,0.9036069664636611,0.8979639636355052,0.8913448098225801,0.8174934433085403,0.9193490906241235,0.9123362499695971,0.8498328894329478,0.876380985025792,0.8610176822992228,0.8584416199664968,0.855831878269266,0.8242604969647476,0.8009048942690301,0.7962123727125768,0.7459088086222275,0.7058961021864997,0.668919133014619,0.6865809398948809,0.6858259007643744,0.6568273020749464,0.6712309764676861,0.6554313865602363,0.6541637014194654,0.6730858734620803,0.6698139676253397,0.7107727343890766,0.669943022831399,0.6466309555667108,0.6428539942834147,0.6406020151458404,0.6571820914847721,0.6419076112698757,0.6413274404801679,0.6604181044281278,0.6311969299075868,0.6300739657609101,0.5275325390271675,0.5278026482011907,0.56354496915336,0.57427622809951,0.5353080316772207,0.5596558440444731,0.5360151711703752,0.53627488262767,0.5359001877182992,0.6097646122895868,0.571165333451951,0.5921294566072183,0.5442024854807744 1.0,0.8552094918195643,0.7562772064065245,0.7562772064065245,0.7436993408441188,0.7066224333505002,0.6784703600217399,0.6784703600217399,0.6721107589517611,0.6721107589517611,0.6710836341389508,0.6668486354417577,0.651889599242218,0.6319329608884685,0.6291342794160422,0.6226308494512626,0.6201475770183298,0.6183273306219055,0.6040229928177042,0.5786630638757587,0.5776587947149029,0.57726942988852,0.5758643824033322,0.5755002854809665,0.5755002854809665,0.5735449823594664,0.5735449823594664,0.5733595327691172,0.5715539741341279,0.570723933440793,0.5702855748753061,0.569680714266093,0.5652114542462845,0.563484653639562,0.5634081878081758,0.5602918981162801,0.5570764616722934,0.5559996711613199,0.4495821386150378,0.4110487321239593 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CNP0053443,CNP0153576,CNP0276130,CNP0317656,CNP0429152,CNP0282445,CNP0184363,CNP0299628,CNP0018469,CNP0189076,CNP0078158,CNP0356558,CNP0303195,CNP0427984,CNP0199361,CNP0394537,CNP0124334,CNP0250832,CNP0156038,CNP0018049,CNP0330250,CNP0158088,CNP0431583,CNP0144826,CNP0252176,CNP0398888,CNP0430643,CNP0307592,CNP0430813,CNP0204072,CNP0116860,CNP0276987,CNP0284610,CNP0208809,CNP0234485,CNP0244696,CNP0427428,CNP0276624,CNP0357914,CNP0051167 C24H44N6O2,C24H44N6O2,C28H48O4,C28H48O4,C28H48O4,C28H48O4,C28H48O4,C28H48O4,C28H48O4,C28H48O4,C28H48O4,C28H48O4,C28H48O4,C28H48O4,C28H48O4,C28H48O4,C28H48O4,C28H48O4,C28H48O4,C28H48O4,C28H48O4,C28H48O4,C28H48O4,C28H48O4,C28H48O4,C28H48O4,C28H48O4,C28H48O4,C28H48O4,C28H48O4,C28H48O4,C28H48O4,C28H48O4,C28H48O4,C28H48O4,C28H48O4,C28H48O4,C28H48O4,C28H48O4,C26H46N3O3+ nan,nan,nan,nan,nan,Steroids and steroid derivatives,nan,nan,nan,nan,nan,Steroids and steroid derivatives,nan,nan,nan,Steroids and steroid derivatives,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan 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CNP0270608,CNP0319619,CNP0012462,CNP0433185,CNP0436740,CNP0132024,CNP0381673,CNP0391865,CNP0115571,CNP0132036,CNP0055312,CNP0272110,CNP0253965,CNP0118741,CNP0233162,CNP0333611,CNP0268284,CNP0394111,CNP0326833,CNP0226560,CNP0213406,CNP0301006,CNP0118960,CNP0378355,CNP0196140,CNP0230324,CNP0282884,CNP0253442,CNP0094695,CNP0082998,CNP0201207,CNP0352110,CNP0263024,CNP0143376,CNP0206895,CNP0421712,CNP0243357,CNP0264723,CNP0134787,CNP0113885,CNP0434891,CNP0225778,CNP0357157,CNP0204785,CNP0200506,CNP0101614 C30H48O7,C30H48O7,C26H51NO7P+,C30H48O7,C30H48O7,C30H48O7,C30H48O7,C30H48O7,C30H48O7,C30H48O7,C30H48O7,C30H48O7,C30H48O7,C30H48O7,C30H48O7,C30H48O7,C30H48O7,C32H44N2O4,C30H48O7,C30H48O7,C30H48O7,C30H48O7,C30H48O7,C30H48O7,C32H44N2O4,C30H48O7,C30H48O7,C32H44N2O4,C31H44N4O3,C30H48O7,C30H48O7,C26H44N6O5,C30H48O7,C30H48O7,C32H44N2O4,C32H44N2O4,C30H48O7,C30H48O7,C30H48O7,C30H48O7,C30H48O7,C30H48O7,C30H48O7,C30H48O7,C30H48O7,C30H48O7 nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,Steroids and steroid derivatives,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Steroids and steroid derivatives,nan,nan,nan,nan 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InChI=1S/C28H41NO5/c1-15(2)7-6-8-21(30)24-18-9-11-19-12-14-22-23(20(13-10-18)29(19)24)16(3)26(33-22)27-25(32-5)17(4)28(31)34-27/h14-16,18-21,23-24,30H,6-13H2,1-5H3,InChI=1S/C28H41NO5/c1-16(2)8-7-14-28(31)15-13-19-11-12-21-23(20-9-6-10-22(28)29(19)20)17(3)25(33-21)26-24(32-5)18(4)27(30)34-26/h12,16-17,19-20,22-23,31H,6-11,13-15H2,1-5H3,InChI=1S/C28H41NO5/c1-6-21(14-22-11-12-29-18-22)7-9-26(34-20(4)30)17-25(31)15-24(13-19(2)3)23-8-10-27(32)28(16-23)33-5/h8,10-12,16,18-19,21,24,26,29,32H,6-7,9,13-15,17H2,1-5H3,InChI=1S/C28H41NO5/c1-6-7-8-23(14-21-11-12-29-18-21)27(34-20(4)30)17-25(31)15-24(13-19(2)3)22-9-10-26(32)28(16-22)33-5/h9-12,16,18-19,23-24,27,29,32H,6-8,13-15,17H2,1-5H3,InChI=1S/C28H41NO5/c1-2-3-6-9-23(30)15-13-22-14-16-25(31)24(22)10-7-4-5-8-11-28(32)29-19-21-12-17-26-27(18-21)34-20-33-26/h12-13,15,17-18,22-24,30H,2-11,14,16,19-20H2,1H3,(H,29,32),InChI=1S/C23H41N3O7/c1-7-13(2)17(26-22(32)33-23(4,5)6)20(29)24-12-15-8-10-16(11-9-15)19(28)25-18(14(3)27)21(30)31/h13-18,27H,7-12H2,1-6H3,(H,24,29)(H,25,28)(H,26,32)(H,30,31),InChI=1S/C29H37N5O/c30-18-24-7-4-8-27(16-24)32-29(35)31-19-28-17-25-11-14-34(28)21-26(25)20-33-12-9-23(10-13-33)15-22-5-2-1-3-6-22/h1-8,16,23,25-26,28H,9-15,17,19-21H2,(H2,31,32,35),InChI=1S/C30H37N3O2/c1-30(2,3)26-10-8-22(9-11-26)28-18-27(32-35-28)16-25-19-31-14-12-23(25)17-29(34)33-15-13-21-6-4-5-7-24(21)20-33/h4-11,18,23,25,31H,12-17,19-20H2,1-3H3,InChI=1S/C28H41NO5/c1-7-16(2)12-17(3)13-19(5)25-18(4)8-9-22(33-25)24-26-21(15-29(6)27(24)31)28(32)11-10-20(30)14-23(28)34-26/h13,15-18,22-23,25,32H,7-12,14H2,1-6H3,InChI=1S/C24H45NO6Si/c1-13-18(30-32(11,12)22(5,6)7)24(10)19(29-23(8,9)31-24)16(4)20(26)25-17(15(2)3)14-28-21(25)27/h15-19H,13-14H2,1-12H3,InChI=1S/C28H41NO5/c1-10-19(4)26-28(7,34-26)25(31)20(5)16-18(3)13-11-12-17(2)14-15-22-21(6)23(30)24(32-8)27(29-22)33-9/h10-11,13-14,16,20,25-26,31H,12,15H2,1-9H3,(H,29,30),InChI=1S/C28H41NO5/c1-27-14-13-24-28(2,19-33-26(34-24)18-32-20-9-5-3-6-10-20)23(27)12-11-22(30)21(27)17-25(31)29-15-7-4-8-16-29/h3,5-6,9-10,21-24,26,30H,4,7-8,11-19H2,1-2H3,InChI=1S/C29H37N5O/c1-21(2)26-18-24(19-28-31-32-29(35-28)23-9-5-4-6-10-23)22(3)17-25(26)20-33-13-15-34(16-14-33)27-11-7-8-12-30-27/h4-12,17,21,24-26H,13-16,18-20H2,1-3H3 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CNP0356924,CNP0238006,CNP0127906,CNP0172889,CNP0173380,CNP0253896,CNP0393720,CNP0213759,CNP0111062,CNP0207380,CNP0323792,CNP0115032,CNP0419351,CNP0431693,CNP0279557,CNP0434564,CNP0055608,CNP0293626,CNP0265776,CNP0142057,CNP0319245,CNP0363516,CNP0295481,CNP0434789,CNP0369945,CNP0430626,CNP0433863,CNP0192891,CNP0193518,CNP0416002,CNP0078694,CNP0180733,CNP0411674,CNP0411839,CNP0171204,CNP0011601,CNP0078354,CNP0169470,CNP0055005,CNP0355151,CNP0079869,CNP0132101,CNP0079309,CNP0131246,CNP0073170,CNP0089416,CNP0152499,CNP0164669,CNP0179810,CNP0268185,CNP0125186,CNP0428348,CNP0033997,CNP0176701,CNP0235873,CNP0135069,CNP0221380,CNP0276238 C26H36O4,C21H36N2O6,C26H36O4,C26H36O4,C26H36O4,C26H36O4,C26H36O4,C26H36O4,C26H36O4,C26H36O4,C26H36O4,C26H36O4,C26H36O4,C26H36O4,C22H32N6O2,C26H36O4,C24H34N3O3+,C22H32N6O2,C22H32N6O2,C26H36O4,C26H36O4,C26H36O4,C26H36O4,C26H36O4,C26H36O4,C26H36O4,C26H36O4,C26H36O4,C26H36O4,C26H36O4,C26H36O4,C22H32N6O2,C22H32N6O2,C22H32N6O2,C23H34N5S+,C22H32N6O2,C26H36O4,C26H36O4,C22H32N6O2,C22H32N6O2,C26H36O4,C26H36O4,C26H36O4,C26H36O4,C26H36O4,C26H36O4,C26H36O4,C26H36O4,C26H36O4,C26H36O4,C26H36O4,C26H36O4,C24H34N3O3+,C26H36O4,C26H36O4,C26H36O4,C26H36O4,C26H36O4 nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,Fatty Acyls,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,Fatty Acyls,nan,nan,nan,nan,Benzene and substituted derivatives,nan,nan,nan,nan,nan,nan,nan 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CNP0253506,CNP0121640,CNP0210291,CNP0294173,CNP0234778,CNP0078038,CNP0372090,CNP0125262,CNP0017514,CNP0121254,CNP0268359,CNP0264151,CNP0104864,CNP0209781,CNP0417573,CNP0127031,CNP0425552,CNP0282118,CNP0228444,CNP0359229,CNP0161890,CNP0161851,CNP0258996,CNP0279263,CNP0245145,CNP0229232,CNP0094894,CNP0324884,CNP0394193,CNP0302893,CNP0232470,CNP0279487,CNP0326135,CNP0326682,CNP0323402,CNP0286021,CNP0231338,CNP0146949,CNP0233218,CNP0002791,CNP0278630,CNP0176650,CNP0227218,CNP0310733,CNP0121457,CNP0179635,CNP0381082,CNP0244092,CNP0260408,CNP0127810,CNP0086325,CNP0072273,CNP0432953,CNP0109835,CNP0151764,CNP0104123,CNP0226731,CNP0170605,CNP0352194,CNP0244506,CNP0209332,CNP0137542,CNP0137462,CNP0259459,CNP0274970,CNP0315568,CNP0110293,CNP0242091,CNP0203614,CNP0157835,CNP0114252,CNP0291680,CNP0378556,CNP0431013,CNP0392586,CNP0311556,CNP0215657,CNP0180281,CNP0170067,CNP0289524,CNP0170001,CNP0137182,CNP0331841,CNP0399316,CNP0107080,CNP0169505,CNP0143222,CNP0325693,CNP0131941,CNP0138739,CNP0279354,CNP0256646,CNP0114263,CNP0250370,CNP0258816,CNP0253771,CNP0248843,CNP0193510,CNP0131075,CNP0364617,CNP0274342,CNP0072274,CNP0180099,CNP0167947,CNP0304589,CNP0191367,CNP0250042,CNP0155966,CNP0215323,CNP0222261,CNP0211106,CNP0159192,CNP0282214,CNP0124050,CNP0240730,CNP0227111,CNP0291900,CNP0266934,CNP0245285,CNP0131406,CNP0295254,CNP0224014,CNP0343555,CNP0360576,CNP0232781,CNP0194240,CNP0147278,CNP0171867,CNP0142724,CNP0218103,CNP0120738,CNP0207814,CNP0203497,CNP0230727,CNP0329694,CNP0268346,CNP0425389,CNP0122006,CNP0242011,CNP0253092,CNP0297679,CNP0171791,CNP0265753,CNP0120534,CNP0366133,CNP0198045,CNP0356322,CNP0258244,CNP0144457,CNP0282717,CNP0072091,CNP0145370,CNP0141147,CNP0230751,CNP0279155,CNP0320641,CNP0108751,CNP0351673,CNP0246564,CNP0072979,CNP0136958,CNP0192242,CNP0189164,CNP0207793,CNP0235002,CNP0277513,CNP0315807,CNP0202391,CNP0138081,CNP0403633,CNP0112488,CNP0221735,CNP0073292,CNP0384100,CNP0188742,CNP0298143,CNP0283628,CNP0213042,CNP0206391,CNP0289185,CNP0176800,CNP0414376,CNP0210859,CNP0215936,CNP0210510,CNP0305111,CNP0198594,CNP0119745,CNP0306866,CNP0342234,CNP0110915,CNP0136011,CNP0334640,CNP0128254,CNP0205208,CNP0191834,CNP0203463,CNP0145068,CNP0258428,CNP0171433,CNP0382638,CNP0198978,CNP0434027,CNP0362760,CNP0276867,CNP0303121,CNP0128051,CNP0145423,CNP0328348,CNP0333559,CNP0191286,CNP0334893,CNP0318945,CNP0131663,CNP0166120,CNP0311721,CNP0124560,CNP0270107,CNP0255721,CNP0118266,CNP0231576,CNP0300782,CNP0229666,CNP0228364,CNP0168387,CNP0304652,CNP0321417,CNP0430159,CNP0240614,CNP0329459,CNP0119861,CNP0152704,CNP0194212,CNP0163963,CNP0243172,CNP0204779,CNP0109190,CNP0280431,CNP0182823,CNP0118687,CNP0245728,CNP0393724,CNP0242548,CNP0168227,CNP0232954,CNP0128446,CNP0174503,CNP0396635,CNP0285762,CNP0426482,CNP0297640,CNP0298620,CNP0125667,CNP0199356,CNP0368032,CNP0103077,CNP0075362,CNP0323063,CNP0103296,CNP0256309,CNP0286065,CNP0203061,CNP0183711,CNP0147126,CNP0202490,CNP0277725,CNP0313137,CNP0161955,CNP0269591,CNP0315946,CNP0165671,CNP0191787,CNP0295018,CNP0277011,CNP0323396,CNP0263143,CNP0265951,CNP0322890,CNP0176516,CNP0326589,CNP0293552,CNP0103566,CNP0164322,CNP0122575,CNP0129041,CNP0215298,CNP0219435,CNP0202579,CNP0357825,CNP0242903,CNP0177503,CNP0278288,CNP0195986,CNP0124061,CNP0247063,CNP0072686,CNP0429100,CNP0240386,CNP0269476,CNP0247116,CNP0434123,CNP0270855,CNP0196973,CNP0250458,CNP0256397,CNP0367657,CNP0156094,CNP0104375,CNP0314562,CNP0116130,CNP0106941,CNP0162912,CNP0218881,CNP0215077,CNP0278820,CNP0276131,CNP0185521,CNP0102757,CNP0423139,CNP0170410,CNP0311383,CNP0106445,CNP0313626,CNP0320795,CNP0173821,CNP0223204,CNP0350513,CNP0323748,CNP0310178,CNP0327606,CNP0169154,CNP0179514,CNP0017761,CNP0425655,CNP0067053,CNP0123971,CNP0173259,CNP0406230,CNP0181205,CNP0303701,CNP0224043,CNP0076927,CNP0217516,CNP0106003,CNP0180423,CNP0307842,CNP0117269,CNP0166006,CNP0320575,CNP0304264,CNP0357353,CNP0337992,CNP0221869,CNP0316166,CNP0214268,CNP0295257,CNP0110606,CNP0332694,CNP0164178,CNP0215633,CNP0333896,CNP0278815,CNP0282193,CNP0411324,CNP0278177,CNP0338292,CNP0264887,CNP0152263,CNP0202874,CNP0108064,CNP0243489,CNP0419738,CNP0150525,CNP0194976,CNP0258389,CNP0365250,CNP0426450,CNP0193646,CNP0242481,CNP0317476,CNP0356905,CNP0087190,CNP0346210,CNP0204339,CNP0211428,CNP0396468,CNP0220484,CNP0342255,CNP0237428,CNP0361856,CNP0208808,CNP0192811,CNP0136102,CNP0202335,CNP0103798,CNP0419367,CNP0130571,CNP0218507,CNP0209126,CNP0209597,CNP0205773,CNP0276056,CNP0169246,CNP0278226,CNP0325868,CNP0158073,CNP0367279,CNP0434905,CNP0417686,CNP0315984,CNP0226151,CNP0423784,CNP0285718,CNP0199215,CNP0434549,CNP0135346,CNP0223937,CNP0215353,CNP0267303,CNP0207430,CNP0193333,CNP0194332,CNP0122170,CNP0116838,CNP0356043,CNP0358488,CNP0232896,CNP0369606,CNP0283088,CNP0158901,CNP0267642,CNP0137232,CNP0206811,CNP0173400,CNP0146223,CNP0433299,CNP0163231,CNP0326201,CNP0273468,CNP0322564,CNP0360619,CNP0272102,CNP0231994,CNP0137447,CNP0176998,CNP0215648,CNP0288092,CNP0436052,CNP0306077,CNP0246011,CNP0191493,CNP0105961,CNP0300172,CNP0398027,CNP0126743,CNP0327767,CNP0287848,CNP0144315,CNP0273549,CNP0334810,CNP0231665,CNP0284548,CNP0171556,CNP0195655,CNP0124190,CNP0421565,CNP0425862,CNP0272572,CNP0331325,CNP0425668,CNP0263404,CNP0229120,CNP0283846,CNP0267771,CNP0222200,CNP0003065 C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C13H20N3O+,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2 nan,nan,nan,Fatty Acyls,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,Fatty Acyls,nan,nan,nan,nan,Prenol lipids,nan,nan,Phenol esters,nan,nan,nan,nan,nan,Benzene and substituted derivatives,Fatty Acyls,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Fatty Acyls,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,Organooxygen compounds,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,Prenol lipids,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,Oxanes,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Naphthofurans,nan,nan,Prenol lipids,Benzofurans,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,Prenol lipids,Lactones,nan,nan,nan,nan,nan,nan,nan,Organooxygen compounds,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Organooxygen compounds,nan,nan,nan,nan,nan,nan,nan,nan,nan,Carboxylic acids and derivatives,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,Prenol lipids,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan 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CNP0319009,CNP0297177,CNP0242405,CNP0223152,CNP0250252,CNP0420452,CNP0076352,CNP0285305,CNP0081575,CNP0003290,CNP0220792,CNP0275752,CNP0237481,CNP0074941,CNP0139868,CNP0427555,CNP0133536,CNP0213262,CNP0080722,CNP0231458,CNP0242217,CNP0305563,CNP0382450,CNP0246563,CNP0417563,CNP0328966,CNP0220144,CNP0141058,CNP0434616,CNP0277961,CNP0372639,CNP0292145,CNP0418736,CNP0261941,CNP0356621,CNP0230354,CNP0256722,CNP0218853,CNP0314032,CNP0261693,CNP0262257,CNP0368363,CNP0018057,CNP0240306,CNP0208920,CNP0283978,CNP0241219,CNP0298702,CNP0149087,CNP0226895,CNP0267735,CNP0436697,CNP0427147,CNP0017876,CNP0348180,CNP0135298,CNP0351862,CNP0313363,CNP0305330,CNP0160188,CNP0226190,CNP0231287,CNP0081576,CNP0262545,CNP0325691,CNP0321355,CNP0374596,CNP0289224,CNP0425554,CNP0380966,CNP0336216,CNP0338539,CNP0121318,CNP0270729,CNP0097190,CNP0072621,CNP0096660,CNP0072474,CNP0166309,CNP0276339,CNP0330817,CNP0142230 C16H24O2,C16H24O2,C16H24O2,C16H24O2,C16H24O2,C16H24O2,C16H24O2,C16H24O2,C16H24O2,C16H24O2,C16H24O2,C16H24O2,C16H24O2,C16H24O2,C16H24O2,C16H24O2,C16H24O2,C16H24O2,C16H24O2,C16H24O2,C16H24O2,C16H24O2,C16H24O2,C16H24O2,C16H24O2,C16H24O2,C16H24O2,C16H24O2,C16H24O2,C16H24O2,C16H24O2,C16H24O2,C16H24O2,C16H24O2,C16H24O2,C16H24O2,C16H24O2,C16H24O2,C16H24O2,C16H24O2,C16H24O2,C16H24O2,C16H24O2,C16H24O2,C16H24O2,C16H24O2,C16H24O2,C16H24O2,C16H24O2,C16H24O2,C16H24O2,C16H24O2,C16H24O2,C16H24O2,C16H24O2,C16H24O2,C16H24O2,C16H24O2,C16H24O2,C16H24O2,C16H24O2,C16H24O2,C16H24O2,C16H24O2,C16H24O2,C16H24O2,C16H24O2,C16H24O2,C16H24O2,C16H24O2,C12H28O3Si,C16H24O2,C16H24O2,C16H24O2,C16H24O2,C16H24O2,C16H24O2,C16H24O2,C16H24O2,C16H24O2,C16H24O2,C16H24O2 nan,nan,Fatty Acyls,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Fatty Acyls,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Fatty Acyls,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan OCCOCC#CC#CCCCCCCCC=C,OC1=CC=C(C=C1CCC(O)(C)C)CC=C(C)C,O=C(O)CCC=CCCC=CCC=CCC=CC,O=C1C=CC(O)CC1(CC=C(C)C)CC=C(C)C,O=C(O)CCC=CCC=CCC=CCC=CCC,O(CC=1C=CC=CC1)C2OC(CCCCC)CC2,O=C(OCCCCCCCC)CC=1C=CC=CC1,O=C(OCCCCCCCCC)C=1C=CC=CC1,OC=1C=C(C=C(O)C1C)CCCCC=CCCC,O=C(OC(C)(C)CC=1C=CC=CC1)CCCCC,O(C)C(OC)C(=CC=1C=CC=CC1)CCCCC,O=CC=1C=C(C=C(C1O)C)C(C)(C)CC(C)(C)C,O=C(OCCC=1C=CC=CC1)CCCCCCC,O=C1C(=CCCC(=C)C2CC(C)(CC)C2C1)CO,O=C1C=C2C(=CCC(C(C)C)C2CC1(OC)C)C,OC1=CC=C(C=C1)CCC(O)C=CCCCCC,O=C1C(=CCCC(=C)C2CC(C)(C)C2C1)COC,O=C1OCCC=CCC=CCC=CCCCCC1,O=C(OC)C(=C)C1CC2=C(C)CCC2C(C)CC1,OC=1C=C(C(OC)=CC1C2(C)CCCC2(C)C)C,O=C1C(=C)C(OC)CCC(=C)C2CC(C)(C)C2C1,O1C(=C)C(=C2CC3CCCCC3(C)CC12OC)C,O=C(OC1CC(=C)C2C(=C(C)CC2)CC1(C)C)C,OC=1C=C(C=C(OC)C1C)C2(C)CCCC2(C)C,O=C(OC)C1=C2CCC(C)C2CC(C(=C)C)CC1,O=C(OC)C1=C2CC(C(=C)C)CCC2(C)CCC1,O=C(OC)C(=C)C1CCC(C)C2CCC(=CC12)C,O=C(OC)C1=CCCC2(C)CCC(C(=C)C)CC12,O=C(OC1C(=CC2C(C=CCC2C(C)C)C1)C)C,O=C(OC)C1=CCC2(C(=C)CCCC2(C)C)CC1,O=C(OC)C(=C)C1CC=C2CCCC(C)C2(C)C1,O=C(OC)C(=CCCC=1C=CC(CC1)C(C)C)C,O=CC1=CC2C(CCC(=CCCC1)C)C2(C)CO,O=CC1=CC(OC)CC(=CCCC(=CCC1)C)C,O(C)C1OCC2=CC3CC(C)(C)CC3C4(C)CC214,OC=1C(=CC(OC)=C2C1C(CCC2C)C(C)C)C,O1C2=C(C(C)C1OC)C3(C(=CCCC3C)CC2)C,O=C(O)CCCCC=CCC=CCC=CCC=C,O=C(OC)C=C(C)CCC=C(C)CC=CC(=C)C,O1C=C(C2=C1CC3CCCC(C)C3(C)C2OC)C,O=C(O)CC=CCC=CCC=CCC=CCCC,O=CC12CCC(C(=C)C1(C)C3CCCC3)C2OC,O=C(O)C=CC=CC=CC=CCCCCCCC,O=C1OCC2=CCC3C(C)(C)CCCC3(C)C2C1,O=C(OCC1=CCCC=CC2C(CC1)C2(C)C)C,O=C(OC)C(=C1CCC2=CCCC(C)C2(C)C1)C,O=CC(=C)C1C(=CCCC1(C=C)C)CC(OC)C,O=C1OCCC2C1=CCC3C(C)(C)CCCC23C,O=C(OC)C=C(C=CC1C(=C)CCCC1(C)C)C,O=C(OC)C=C(C=CC1C(=CCCC1(C)C)C)C,O1C=CC2(CC3C=C(C)CCC3C2(C)C)C1OC,O=C1C=CC2(CO)CCC(C(=C)C)CC2(C)C1C,O=C(OC1C(=C)C2C(C1)CC3CCC(C)(C)C23)C,O=C1C(=C2CCC(=CCC2(C)C(C)C1OC)C)C,O=C1OC23C=C(C)CCC3(C)C(C)CCC2C1C,O=C1C(=C(C)C)CC2OC2(C)CCC3CC3(C)C1,O=C1OC2C3C1=CCC(C)C3(C)CCC2C(C)C,O1OC2(C)C3CC=C(C)C4C1CC2(C)C(C)CC43,OC1(C2=CC(=C(OC)C=C2C(C)CC1)C)C(C)C,O=C(O)C1=C2CC3(C)CCC(C)C2(CC1)C3(C)C,O=C(O)C1=C2CCC3CCC(C)C2(CC1)C3(C)C,O=C(OC)C12C(=CC3(C)CCCC32C(C)CC1)C,OC=1C=C(O)C=C(C1)C2(CC)CCCCCCC2,OC1CC(C2=CC(OC)=C(C=C2C1C(C)C)C)C,O=C(OC)C1=CC2CCCC(C)(C)C32CCC1C3,O=C(OC)C(=C)C1CCC2(C)CCCC(=C)C2C1,OC1CC=C(C)C2C3OC(=C)C(C)C3CCC12C,O=C(OC)C(=CCCC1(C(=C)C2CCC1C2)C)C,O=C(OC)C(=C)C1CC2=C(C)CCCC2(C)CC1,O=C(OC)C1(C)CCCC2(C)C3C(=CCC2C31)C,OC(C)C(O)C(C)CO[Si](C)(C)C(C)(C)C,O=C1C=C(CC)C(C)(C1)C2(C=CC(O)(C)CC2)C,O=C(OC)C(=CCCC1(C)C2CC3C(C2)C31C)C,O=C(OC)C1CCC2C(=C)C(C)(C)C3CCC12C3,O=C1C(=C2CC3CC(CO)C(C)C2(C1)C3(C)C)C,OC(C)CC=1C=C2C(=CC1C)CC(C)C(O)C2C,OC12C(OC)C=CC2C3C4CCCC3(C)C1(C)C4,OCC=C(C)C1C=C2C(=CCC(O)C2(C)C)CC1,O=C(OC)CCCCCCCCC=1C=CC=CC1,OC12C(OC)C=CC2C3CC4CCCC3(C)C41C,OCC12CCC2C3(O)CC4C=CC(C1)C(C)(C4)C3,O=C(O)CCCCCCCCCC=1C=CC=CC1 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0.6474215781969651,0.6459546426682539,0.7321374537397588,0.8953685971133719,0.699944062936507,0.5905522431937953,0.6016075402592393,0.6012234957349466,0.6166315978928232,0.597145190370705,0.5854731205080989,0.5947987600943149,0.6014657226305277,1.0,0.7816130224782,0.6038411585146493,0.8913250335241877,0.7492773205551668,0.8525647472410353,0.594697589838417,0.730024852000407,0.6320535798054955,0.7027381528848597,0.5853701839851242,0.8950212726491656,0.9051808408972112,0.8762403446998239,0.9192709076571324,0.7201777034106581,0.9047658638451253,0.868862855869996,0.6714307675351353,0.9428575189583764,0.7308212018887532,0.6517752728465145,0.5825244754696545,0.6021893992532904,0.722189658696831,0.6333992434014867,0.556451027715478,0.6153789415790909,0.7096416969680477,0.6371149835789737,0.7634268906812024,0.7066425226846396,0.7867735253908831,0.8578408017051018,0.7923543038155622,0.6328580287828477,0.6184603363276424,0.6186050849765091,0.9559661204909871,0.6454943068142609,0.8386221848523411,0.7632429486525181,0.7585657078660146,0.7954949792913953,0.590708400168689,0.5615792188936981,0.9446825915539644,0.944367995311849,0.8000669261982611,0.5688296375567441,0.5554781041188902,0.876046812054829,0.7174618448639712,0.6345970783008029,0.7416184208617779,0.832192217347861,0.7983153767289045,0.4988040301913952,0.93569567304597,0.7197397314066526,0.6747988728108736,0.8962945920707106,0.5025167133838755,0.6100327577790975,0.6388343694863545,0.5236081506199299,0.6001610391808663,0.6351010463736267,0.3782337318917994 1.0,1.0 InChI=1S/C14H30O4S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-19(15,16)17;/h2-14H2,1H3,(H,15,16,17);/q;+1/p-1,InChI=1S/C14H30O4S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-19(15,16)17;/h2-14H2,1H3,(H,15,16,17);/q;+1/p-1 , CCMSLIB00004716391,CCMSLIB00004716391 , Organic sulfuric acids and derivatives,Organic sulfuric acids and derivatives CCCCCCCCCCCCCCOS(=O)(=O)[O-].[Na+],CCCCCCCCCCCCCCOS(=O)(=O)[O-].[Na+] 964,964 1.0,1.0 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1.0 InChI=1S/C27H30O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-8,10,18,20-30,32-36H,9H2,1H3 CCMSLIB00006580699 Flavonoids O=C1C=C(OC2=CC(OC3OC(CO)C(O)C(O)C3OC4OC(C)C(O)C(O)C4O)=CC(O)=C12)C=5C=CC(O)=CC5 1035 1.0 1.0,0.9996961217197536,0.9765258220006522,0.9469246749636426,0.939909965350208,0.926042499772971,0.9218892698722624,0.909470233791536,0.9044573966991866,0.9035819513119274,0.9009390283053308,0.8940559360167857,0.8619796762593609,0.8244841120353368,0.8066226414503735,0.8058066300965345,0.7445824316510876,0.711395482085045,0.4942526082603308,0.1929851910751598,0.1381921264768568 InChI=1S/C34H50O8/c1-19-9-7-10-24(29(19)21(3)31(36)30-32(37)23(5)40-34(30)38)17-25(18-35)33-20(2)13-14-27(42-33)12-8-11-26-15-16-28(41-26)22(4)39-6/h8,12,17,19-22,24,26-30,33,35H,5,7,9-11,13-16,18H2,1-4,6H3,InChI=1S/C34H50O8/c1-19-9-7-10-24(29(19)21(3)31(36)30-32(37)23(5)40-34(30)38)17-25(18-35)33-20(2)13-14-27(42-33)12-8-11-26-15-16-28(41-26)22(4)39-6/h8,12,17,19-22,24,26-29,33,35,37H,5,7,9-11,13-16,18H2,1-4,6H3,InChI=1S/C34H50O8/c1-19-9-7-10-24(29(19)21(3)31(36)30-32(37)23(5)40-34(30)38)17-25(18-35)33-20(2)13-14-27(42-33)12-8-11-26-15-16-28(41-26)22(4)39-6/h8,12,17,19-22,24,26-29,33,35-36H,5,7,9-11,13-16,18H2,1-4,6H3,InChI=1S/C34H50O8/c1-8-19(2)31-24(7)29(36)17-33(42-31)16-26-15-25(41-33)13-12-21(4)30(37)20(3)10-9-11-23(6)34(39)18-28(35)22(5)14-27(34)32(38)40-26/h9-12,14,19-20,24-27,29-31,36-37,39H,8,13,15-18H2,1-7H3,InChI=1S/C34H50O8/c1-18(2)14-21-15-22(30(41-21)40-20(4)36)23-10-11-24-32(23,7)13-12-25-33(24,8)27(37)16-26-31(5,6)42-29(38)17-28(34(25,26)9)39-19(3)35/h11,14,21-23,25-28,30,37H,10,12-13,15-17H2,1-9H3,InChI=1S/C34H50O8/c1-18(15-24(35)19(2)20(3)30(40)41)21-11-14-33(7)22-9-10-25-31(4,5)27(42-29(39)17-28(37)38)12-13-32(25,6)23(22)16-26(36)34(21,33)8/h18,20-21,25-27,36H,2,9-17H2,1,3-8H3,(H,37,38)(H,40,41),InChI=1S/C35H46N4O4/c1-33(42)23-8-10-27-31-28(33)17-30(41)35(31,43)19-25(39-32(36)37-2)9-7-22-13-20(11-12-40)14-24(34(22,27)18-23)16-26-15-21-5-3-4-6-29(21)38-26/h3-6,14-15,20,22-23,25,27-28,30-31,38,40-43H,8,10-13,16-19H2,1-2H3,(H3,36,37,39),InChI=1S/C34H50O8/c1-18(30(39)40)10-11-24(41-20(3)35)19(2)23-16-28(38)34(9)29-22(12-15-33(23,34)8)32(7)14-13-27(37)31(5,6)26(32)17-25(29)42-21(4)36/h10,19,23-26,28,38H,11-17H2,1-9H3,(H,39,40),InChI=1S/C34H50O8/c1-17(15-35)18(2)29(40)30(42-22(6)37)20(4)28-25(41-21(5)36)14-32(8)26-10-9-23-19(3)24(38)13-27(39)34(23)16-33(26,34)12-11-31(28,32)7/h17,19-20,23,25-28,30,35,39H,2,9-16H2,1,3-8H3,InChI=1S/C34H50O8/c1-18(30(39)40)10-11-25(41-20(3)35)19(2)23-16-28(42-21(4)36)34(9)29-22(12-15-33(23,34)8)32(7)14-13-27(38)31(5,6)26(32)17-24(29)37/h10,19,23-26,28,37H,11-17H2,1-9H3,(H,39,40),InChI=1S/C34H50O8/c1-18(11-10-12-19(2)30(39)40)23-17-26(41-20(3)35)33(8)22-13-14-24-31(5,6)25(37)15-16-32(24,7)27(22)28(38)29(34(23,33)9)42-21(4)36/h12,18,23-26,29,37H,10-11,13-17H2,1-9H3,(H,39,40),InChI=1S/C34H50O8/c1-10-41-30(40)19(3)14-21(36)13-18(2)22-15-26(39)34(9)29-23(37)16-25-31(5,6)27(42-20(4)35)11-12-32(25,7)28(29)24(38)17-33(22,34)8/h18-19,22-23,25,27,37H,10-17H2,1-9H3,InChI=1S/C34H50O8/c1-6-7-8-9-10-11-14-24(36)15-12-13-16-27(37)42-32-19-22(3)33(40)25(28(32)31(32,4)5)18-23(20-35)30(39)34(41)26(33)17-21(2)29(34)38/h12-13,15-18,22,24-26,28,30,35-36,39-41H,6-11,14,19-20H2,1-5H3,InChI=1S/C34H50O8/c1-19(35)39-24-13-15-30(7)22-18-26(40-20(2)36)34-27(37)42-32(9,25-12-14-28(3,4)41-25)33(34,38)17-16-31(34,8)21(22)10-11-23(30)29(24,5)6/h18,21,23-26,38H,10-17H2,1-9H3,InChI=1S/C32H49N3O7/c1-6-7-8-26(29(39)40)34-28(38)19(2)33-27(37)18-42-35-22-11-14-30(4)21(17-22)9-10-23-24(30)12-15-31(5)25(23)13-16-32(31,41)20(3)36/h17,19,23-26,41H,6-16,18H2,1-5H3,(H,33,37)(H,34,38)(H,39,40)/p-1,InChI=1S/C34H50O8/c1-6-7-8-9-10-11-12-13-14-15-16-17-24(36)41-32-19-22(3)33(39)23-18-21(2)27(37)34(23,40)29(38)31(20-35)28(42-31)25(33)26(32)30(32,4)5/h14-18,22-23,25-26,28-29,35,38-40H,6-13,19-20H2,1-5H3,InChI=1S/C36H46N2O5/c1-3-4-5-6-7-13-32(40)24-33(41)17-16-28-22-35(43-2)34(42)21-30(28)20-31-25-38-36(37)23-29(31)15-14-27-11-8-10-26(19-27)12-9-18-39/h8,10-11,16-17,19,21-23,25,39,42H,3-7,9,12-15,18,20,24H2,1-2H3,(H2,37,38),InChI=1S/C34H50O8/c1-13-26(36)18(5)32-23(10)30(39)21(8)31(42-32)17(4)15-16(3)28(37)20(7)33(40-25(12)35)24(11)34-22(9)29(38)19(6)27(14-2)41-34/h15,17-18,20,24,26,28,33,36-37H,13-14H2,1-12H3,InChI=1S/C35H46N4O4/c1-2-3-4-10-27(40)19-28(41)13-11-24-12-14-32(42)33(17-24)43-23-39-21-29-30(20-38-31(29)22-39)35(15-5-6-16-35)26-9-7-8-25(18-26)34(36)37/h7-9,12,14,17-18,20-22,27,34,38,40,42H,2-6,10-11,13,15-16,19,23,36-37H2,1H3,InChI=1S/C34H50O8/c1-3-5-7-9-11-13-15-17-19-21-23-27(35)31(39)25(32(40)28(23)36)26-33(41)29(37)24(30(38)34(26)42)22-20-18-16-14-12-10-8-6-4-2/h35,37,40,42H,3-22H2,1-2H3,InChI=1S/C37H49NO5/c1-22(2)26-13-16-37(32(40)41)18-17-35(6)27(30(26)37)11-12-29-34(5)21-24(19-23-9-8-10-25(20-23)38(42)43)31(39)33(3,4)28(34)14-15-36(29,35)7/h8-10,19-20,26-30H,1,11-18,21H2,2-7H3,(H,40,41)/p-1 586.35056856,586.35056856,586.35056856,586.35056856,586.3505685599998,586.3505685599999,586.351905952,586.35056856,586.35056856,586.35056856,586.3505685599999,586.3505685599999,586.35056856,586.3505685599999,586.3497744559099,586.35056856,586.340672572,586.35056856,586.351905952,586.35056856,586.3537972159099 CNP0322893,CNP0343481,CNP0181255,CNP0052701,CNP0321939,CNP0213176,CNP0102258,CNP0293544,CNP0079477,CNP0198546,CNP0343821,CNP0212409,CNP0121244,CNP0117392,CNP0106290,CNP0222260,CNP0060592,CNP0290537,CNP0094834,CNP0316109,CNP0188821 C34H50O8,C34H50O8,C34H50O8,C34H50O8,C34H50O8,C34H50O8,C35H46N4O4,C34H50O8,C34H50O8,C34H50O8,C34H50O8,C34H50O8,C34H50O8,C34H50O8,C32H48N3O7-,C34H50O8,C36H46N2O5,C34H50O8,C35H46N4O4,C34H50O8,C37H48NO5- Prenol lipids,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,Organooxygen compounds,nan O=C1OC(=C)C(=O)C1C(=O)C(C)C2C(C=C(CO)C3OC(C=CCC4OC(CC4)C(OC)C)CCC3C)CCCC2C,O=C1OC(=C)C(O)=C1C(=O)C(C)C2C(C=C(CO)C3OC(C=CCC4OC(CC4)C(OC)C)CCC3C)CCCC2C,O=C1OC(=C)C(=O)C1=C(O)C(C)C2C(C=C(CO)C3OC(C=CCC4OC(CC4)C(OC)C)CCC3C)CCCC2C,O=C1OC2CC(OC3(OC(C(C)CC)C(C)C(O)C3)C2)CC=C(C)C(O)C(C=CC=C(C)C4(O)CC(=O)C(=CC14)C)C,O=C(OC1OC(C=C(C)C)CC1C2CC=C3C2(C)CCC4C3(C)C(O)CC5C(OC(=O)CC(OC(=O)C)C54C)(C)C)C,O=C(O)CC(=O)OC1CCC2(C3=C(CCC2C1(C)C)C4(C)CCC(C(C)CC(=O)C(=C)C(C(=O)O)C)C4(C)C(O)C3)C,N=C(NC)NC1C#CC2CC(C=C(CC3=CC=4C=CC=CC4N3)C52CC6CCC5C7C(CC(O)C7(O)C1)C6(O)C)CCO,O=C(O)C(=CCC(OC(=O)C)C(C)C1CC(O)C2(C3=C(CCC12C)C4(C)CCC(=O)C(C)(C)C4CC3OC(=O)C)C)C,O=C(OC(C(=O)C(=C)C(C)CO)C(C)C1C(OC(=O)C)CC2(C)C3CCC4C(C(=O)CC(O)C54CC35CCC12C)C)C,O=C(O)C(=CCC(OC(=O)C)C(C)C1CC(OC(=O)C)C2(C3=C(CCC12C)C4(C)CCC(=O)C(C)(C)C4CC3O)C)C,O=C(O)C(=CCCC(C)C1CC(OC(=O)C)C2(C3=C(C(=O)C(OC(=O)C)C12C)C4(C)CCC(O)C(C)(C)C4CC3)C)C,O=C(OC1CCC2(C=3C(=O)CC4(C)C(CC(=O)C4(C3C(O)CC2C1(C)C)C)C(C)CC(=O)CC(C(=O)OCC)C)C)C,O=C(OC12CC(C)C3(O)C(C=C(CO)C(O)C4(O)C(=O)C(=CC43)C)C1C2(C)C)C=CC=CC(O)CCCCCCCC,O=C(OC1C=C2C(CCC3C2(C)CCC(OC(=O)C)C3(C)C)C4(C)CCC5(O)C(OC(=O)C154)(C)C6OC(C)(C)CC6)C,O=C([O-])C(NC(=O)C(NC(=O)CON=C1C=C2CCC3C(CCC4(C)C3CCC4(O)C(=O)C)C2(C)CC1)C)CCCC,O=C(OC12CC(C)C3(O)C4C=C(C(=O)C4(O)C(O)C5(OC5C3C1C2(C)C)CO)C)C=CC=CCCCCCCCCC,O=C(C=CC1=CC(OC)=C(O)C=C1CC2=CN=C(N)C=C2CCC3=CC=CC(=C3)CCCO)CC(=O)CCCCCCC,O=C1C(=C(OC(=C1C)C(C)C(OC(=O)C)C(C)C(O)C(=CC(C=2OC(=C(C(=O)C2C)C)C(C)C(O)CC)C)C)CC)C,O=C(CCC1=CC=C(O)C(OCN2C=C3NC=C(C3=C2)C4(C=5C=CC=C(C5)C(N)N)CCCC4)=C1)CC(O)CCCCC,O=C1C(O)=C(C(=O)C(O)=C1C=2C(=O)C(O)=C(C(=O)C2O)CCCCCCCCCCC)CCCCCCCCCCC,O=C([O-])C12CCC(C(=C)C)C2C3CCC4C5(C)CC(=CC6=CC=CC(=C6)[N+](=O)[O-])C(=O)C(C)(C)C5CCC4(C)C3(C)CC1 1527,1527,1527,1527,1527,1527,1527,1527,1527,1527,1527,1527,1527,1527,1527,1527,1527,1527,1527,1527,1527 0.8873100713932907,0.8744887500273658,0.8712381846952351,0.8477985182392201,0.8495158483138734,0.938879816853303,0.7825443531516405,0.9107077792465434,0.8355894064457513,0.9311680645441843,0.9206352539297165,1.0,0.8465534130666054,0.8272485968657947,0.7317592928434599,0.818237201009097,0.6989095945517874,0.6897276844116355,0.5881528227394098,0.5324092746183569,0.4474107901750269 1.0,0.9999673357846924,0.9858781640139402,0.9837987131552952,0.9837660489399876,0.9834020462452312,0.9769801412471408,0.9769474770318332,0.9672417665994512,0.9672091023841438,0.9471404056578222,0.9471404056578222,0.9404704034595204,0.9266700152215366,0.9069719873529736,0.8850537387657802,0.8800550005678138,0.8790259361659181,0.7756575111726611,0.7605861598821024,0.7530336996388551,0.7526304120025594,0.7393533086284196,0.7313128180284609,0.68508062716641,0.6100938710118149 InChI=1S/C23H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)27-21-22(25)20-24/h3-4,6-7,9-10,22,24-25H,2,5,8,11-21H2,1H3,InChI=1S/C23H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)27-22(20-24)21-25/h3-4,6-7,9-10,22,24-25H,2,5,8,11-21H2,1H3,InChI=1S/C23H40O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(26)19-23(20-24)27-21(2)25/h7-8,10-11,23-24H,3-6,9,12-20H2,1-2H3,InChI=1S/C23H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)27-21-22(25)20-24/h6-7,9-10,12-13,22,24-25H,2-5,8,11,14-21H2,1H3,InChI=1S/C23H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)27-22(20-24)21-25/h6-7,9-10,12-13,22,24-25H,2-5,8,11,14-21H2,1H3,InChI=1S/C23H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)27-21-22(25)20-24/h6-7,9-10,14-15,22,24-25H,2-5,8,11-13,16-21H2,1H3,InChI=1S/C23H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)27-21-22(25)20-24/h6-7,9-10,15-16,22,24-25H,2-5,8,11-14,17-21H2,1H3,InChI=1S/C23H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)27-22(20-24)21-25/h6-7,9-10,15-16,22,24-25H,2-5,8,11-14,17-21H2,1H3,InChI=1S/C23H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)27-21-22(25)20-24/h9-10,12-13,15-16,22,24-25H,2-8,11,14,17-21H2,1H3,InChI=1S/C23H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)27-22(20-24)21-25/h9-10,12-13,15-16,22,24-25H,2-8,11,14,17-21H2,1H3,InChI=1S/C23H40O4/c1-16(13-21(26)27-18(14-24)15-25)10-12-23(5)17(2)8-9-19-20(23)7-6-11-22(19,3)4/h7,16-19,24-25H,6,8-15H2,1-5H3,InChI=1S/C23H40O4/c1-16(13-21(26)27-15-18(25)14-24)10-12-23(5)17(2)8-9-19-20(23)7-6-11-22(19,3)4/h7,16-19,24-25H,6,8-15H2,1-5H3,InChI=1S/C23H40O4/c1-7-12-13-18(8-2)14-19(9-3)16-23(11-5)17-20(10-4)21(26-27-23)15-22(24)25-6/h12-13,16,18,20-21H,7-11,14-15,17H2,1-6H3,InChI=1S/C23H40O4/c1-5-6-14-17-23(26)19(3)18(2)22(25)20(23)15-12-10-8-7-9-11-13-16-21(24)27-4/h20,26H,5-17H2,1-4H3,InChI=1S/C23H40O4/c1-16(15-20(25)26-7)9-10-19-22(5)13-8-12-21(3,4)18(22)11-14-23(19,6)27-17(2)24/h16,18-19H,8-15H2,1-7H3,InChI=1S/C23H40O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-23(26)19-17-20(24)21(23)22(25)27-2/h17,19,21,26H,3-16,18H2,1-2H3,InChI=1S/C23H40O4/c1-3-4-5-6-7-8-9-10-11-12-20(24)18-21(25)15-13-19-14-16-22(26)23(17-19)27-2/h14,16-17,20-21,24-26H,3-13,15,18H2,1-2H3,InChI=1S/C23H40O4/c1-5-6-15-20-22(25)18(2)19(3)23(20,26)17-14-12-10-8-7-9-11-13-16-21(24)27-4/h20,26H,5-17H2,1-4H3,InChI=1S/C23H40O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(25)19-23(26)20-27-21(2)24/h7-8,10-11,23,26H,3-6,9,12-20H2,1-2H3,InChI=1S/C23H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(24)18-23(27)19-21(25)16-17-22(23)26/h7-8,16-17,20-21,24-25,27H,2-6,9-15,18-19H2,1H3,InChI=1S/C23H40O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(25)19-23(26)20-27-21(2)24/h10-11,17-18,23,26H,3-9,12-16,19-20H2,1-2H3,InChI=1S/C23H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-23(27)21(25)18-17-20(24)22(23)26/h9-10,17-18,20,22,24,26-27H,2-8,11-16,19H2,1H3,InChI=1S/C23H40O4/c1-9-11-13(3)12-14(4)20(25)16(6)23-18(8)21(26)17(7)22(27-23)15(5)19(24)10-2/h12,14-18,21-23,26H,9-11H2,1-8H3,InChI=1S/C23H40O4/c1-19(27-21(3)24)16-14-12-10-8-6-4-5-7-9-11-13-15-17-22-18-26-23(25)20(22)2/h19H,4-18H2,1-3H3,InChI=1S/C26H37NO/c1-22(2)27(20-24-13-9-6-10-14-24)17-15-26(16-18-28-25(3,4)21-26)19-23-11-7-5-8-12-23/h5-14,22H,15-21H2,1-4H3/p+1,InChI=1S/C23H40O4/c1-6-7-8-9-10-11-12-13-14-21-15-20(23(24)27-21)16-22(26-19(4)5)17-25-18(2)3/h1,18-22H,7-17H2,2-5H3 380.29265976,380.29265976,380.29265976,380.29265976,380.29265976,380.29265976,380.29265976,380.29265976,380.29265976,380.29265976,380.29265976,380.29265976,380.29265976,380.29265976,380.29265976,380.29265976,380.29265976,380.29265976,380.29265976,380.29265976,380.29265976,380.29265976,380.29265976,380.29265976,380.29479125609,380.29265976 CNP0216489,CNP0124467,CNP0185908,CNP0009484,CNP0001931,CNP0324584,CNP0268751,CNP0271983,CNP0054835,CNP0001932,CNP0174907,CNP0244134,CNP0108331,CNP0316518,CNP0069944,CNP0277713,CNP0413121,CNP0104069,CNP0210654,CNP0305190,CNP0244294,CNP0298823,CNP0429568,CNP0377863,CNP0203796,CNP0080361 C23H40O4,C23H40O4,C23H40O4,C23H40O4,C23H40O4,C23H40O4,C23H40O4,C23H40O4,C23H40O4,C23H40O4,C23H40O4,C23H40O4,C23H40O4,C23H40O4,C23H40O4,C23H40O4,C23H40O4,C23H40O4,C23H40O4,C23H40O4,C23H40O4,C23H40O4,C23H40O4,C23H40O4,C26H38NO+,C23H40O4 nan,nan,nan,nan,nan,nan,nan,nan,nan,Endocannabinoids,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan O=C(OCC(O)CO)CCCCCCCCCC=CCC=CCC=CCC,O=C(OC(CO)CO)CCCCCCCCCC=CCC=CCC=CCC,O=C(OC(CO)CC(=O)CCCCCCCC=CCC=CCCCCC)C,O=C(OCC(O)CO)CCCCCCC=CCC=CCC=CCCCCC,O=C(OC(CO)CO)CCCCCCC=CCC=CCC=CCCCCC,O=C(OCC(O)CO)CCCCC=CCCCC=CCC=CCCCCC,O=C(OCC(O)CO)CCCC=CCCCCC=CCC=CCCCCC,O=C(OC(CO)CO)CCCC=CCCCCC=CCC=CCCCCC,O=C(OCC(O)CO)CCCC=CCC=CCC=CCCCCCCCC,O=C(OC(CO)CO)CCCC=CCC=CCC=CCCCCCCCC,O=C(OC(CO)CO)CC(C)CCC1(C2=CCCC(C)(C)C2CCC1C)C,O=C(OCC(O)CO)CC(C)CCC1(C2=CCCC(C)(C)C2CCC1C)C,O=C(OC)CC1OOC(C=C(CC)CC(C=CCC)CC)(CC)CC1CC,O=C(OC)CCCCCCCCCC1C(=O)C(=C(C)C1(O)CCCCC)C,O=C(OC1(C)CCC2C(C)(C)CCCC2(C)C1CCC(C)CC(=O)OC)C,O=C(OC)C1C(=O)C=CC1(O)CCCCCCCCCCCCCCCC,OC1=CC=C(C=C1OC)CCC(O)CC(O)CCCCCCCCCCC,O=C(OC)CCCCCCCCCCC1(O)C(=C(C(=O)C1CCCC)C)C,O=C(OCC(O)CC(=O)CCCCCCCC=CCC=CCCCCC)C,O=C1C=CC(O)CC1(O)CC(O)CCCCCCCC=CCCCCCC,O=C(OCC(O)CC(=O)C=CCCCCCC=CCCCCCCCC)C,O=C1C=CC(O)C(O)C1(O)CCCCCCCC=CCCCCCCCC,O=C(CC)C(C)C1OC(C(C(=O)C(C=C(C)CCC)C)C)C(C)C(O)C1C,O=C1OCC(=C1C)CCCCCCCCCCCCCCC(OC(=O)C)C,O1CCC(CC=2C=CC=CC2)(CC[NH+](CC=3C=CC=CC3)C(C)C)CC1(C)C,O=C1OC(CCCCCCCCC#C)CC1CC(OC(C)C)COC(C)C 1460,1460,1460,1460,1460,1460,1460,1460,1460,1460,1460,1460,1460,1460,1460,1460,1460,1460,1460,1460,1460,1460,1460,1460,1460,1460 0.9723779394560457,0.9749502734378189,0.9752568712341614,0.9647667301871308,0.9673390641689043,0.9349806897106081,0.9230949665474276,0.9233424784977157,0.932070946729328,0.933024452309379,0.9744898454836695,0.9699135149862556,1.0,0.9784347842143627,0.980297660053029,0.9340584324524012,0.8344975801822845,0.956052052546628,0.8746017612476202,0.9350411789828622,0.8527032150414167,0.9491989225557987,0.8485923347334069,0.8758628378205477,0.7413175331587768,0.7574344372913562 1.0,0.977246029764988,0.972305524016783,0.9653637868930666,0.9545270093878736,0.9520405560229896,0.9187932670313104,0.8530674347434106,0.8254446272377759,0.7777837283926986,0.6879562149304538,0.5824243406180223,0.5824243406180223,0.5775918883027943,0.5749754608665886,0.5541526547757027,0.5422754502815572,0.5311900469118096,0.5178668160417327,0.4385747740746607,0.4385747740746607,0.3734387844482722 InChI=1S/C27H48O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-27(31)25(29)22-21-24(28)26(27)30/h9-10,21-22,24,26,28,30-31H,2-8,11-20,23H2,1H3,InChI=1S/C27H48O4/c1-16(15-28)5-8-23(30)17(2)25-24(31)14-22-20-7-6-18-13-19(29)9-11-26(18,3)21(20)10-12-27(22,25)4/h16-25,28-31H,5-15H2,1-4H3,InChI=1S/C27H48O4/c1-16(15-28)6-5-7-17(2)25-23(31)14-21-24-20(9-11-27(21,25)4)26(3)10-8-19(29)12-18(26)13-22(24)30/h16-25,28-31H,5-15H2,1-4H3,InChI=1S/C27H48O4/c1-16(5-8-23(30)17(2)15-28)20-6-7-21-25-22(10-12-27(20,21)4)26(3)11-9-19(29)13-18(26)14-24(25)31/h16-25,28-31H,5-15H2,1-4H3,InChI=1S/C27H48O4/c1-17(16-28)6-5-7-18(2)21-8-9-22-20-14-24(30)27(31)15-19(29)10-13-26(27,4)23(20)11-12-25(21,22)3/h17-24,28-31H,5-16H2,1-4H3,InChI=1S/C27H48O4/c1-17(6-5-11-25(2,31)16-28)20-7-8-21-24-22(10-13-27(20,21)4)26(3)12-9-19(29)14-18(26)15-23(24)30/h17-24,28-31H,5-16H2,1-4H3,InChI=1S/C27H48O4/c1-2-3-6-11-22-14-16-23(17-15-22)12-7-4-8-13-24(26(29)30)25(28)18-21-27(31)19-9-5-10-20-27/h14,16,22-25,28,31H,2-13,15,17-21H2,1H3,(H,29,30),InChI=1S/C27H48O4/c1-15(2)22(29)7-6-16(3)20-14-24(31)25-18-13-23(30)21-12-17(28)8-10-26(21,4)19(18)9-11-27(20,25)5/h15-25,28-31H,6-14H2,1-5H3,InChI=1S/C27H48O4/c1-16(2)7-6-8-17(3)19-9-10-20-22-21(12-13-25(19,20)4)26(5)14-11-18(28)15-27(26,31)24(30)23(22)29/h16-24,28-31H,6-15H2,1-5H3,InChI=1S/C27H48O4/c1-17(2)7-6-8-18(3)21-9-10-22(26(21,4)13-14-28)20-16-24(30)23-15-19(29)11-12-27(23,5)25(20)31/h17-24,28-30H,6-16H2,1-5H3,InChI=1S/C27H48O4/c1-16(15-28)6-5-7-17(2)20-8-9-21-25-22(14-24(31)27(20,21)4)26(3)11-10-19(29)12-18(26)13-23(25)30/h16-25,28-31H,5-15H2,1-4H3,InChI=1S/C27H48O4/c1-16(7-6-11-25(2,3)31)19-8-9-20-24-21(15-23(30)27(19,20)5)26(4)12-10-18(28)13-17(26)14-22(24)29/h16-24,28-31H,6-15H2,1-5H3,InChI=1S/C27H48O4/c1-15(2)22(29)9-6-16(3)19-7-8-20-25-21(14-24(31)27(19,20)5)26(4)11-10-18(28)12-17(26)13-23(25)30/h15-25,28-31H,6-14H2,1-5H3,InChI=1S/C27H48O4/c1-15(2)10-19(29)11-16(3)20-6-7-21-25-22(14-24(31)27(20,21)5)26(4)9-8-18(28)12-17(26)13-23(25)30/h15-25,28-31H,6-14H2,1-5H3,InChI=1S/C27H48O4/c1-16(2)6-5-7-17(15-28)19-10-11-20-18-8-9-21-25(31)22(29)12-13-26(21,3)24(18)23(30)14-27(19,20)4/h16-25,28-31H,5-15H2,1-4H3,InChI=1S/C27H48O4/c1-15(2)10-18(29)11-16(3)20-6-7-21-19-13-24(30)23-12-17(28)8-9-26(23,4)22(19)14-25(31)27(20,21)5/h15-25,28-31H,6-14H2,1-5H3,InChI=1S/C27H48O4/c1-17(2)6-5-7-18(3)21-8-9-22-20-14-24(30)27(31)15-19(29)10-13-26(27,16-28)23(20)11-12-25(21,22)4/h17-24,28-31H,5-16H2,1-4H3,InChI=1S/C27H48O4/c1-16(2)7-6-8-17(3)20-9-10-21-19-13-23(30)27(31)14-18(28)11-12-26(27,5)24(19)22(29)15-25(20,21)4/h16-24,28-31H,6-15H2,1-5H3,InChI=1S/C27H48O4/c1-17(2)7-6-8-18(3)20-9-10-21-24(20,4)13-12-22-25(21,5)16-23(29)27(31)15-19(28)11-14-26(22,27)30/h17-23,28-31H,6-16H2,1-5H3,InChI=1S/C27H48O4/c1-17(2)7-6-8-18(3)20-9-10-21-22-15-23(29)27(31)16-19(28)11-12-25(27,5)26(22,30)14-13-24(20,21)4/h17-23,28-31H,6-16H2,1-5H3,InChI=1S/C27H48O4/c1-16(2)7-6-8-17(3)20-9-10-21-19-14-24(30)27(31)15-18(28)13-23(29)26(27,5)22(19)11-12-25(20,21)4/h16-24,28-31H,6-15H2,1-5H3,InChI=1S/C27H48O4/c1-15(2)12-23(29)25(31)16(3)19-8-9-20-18-7-6-17-13-22(28)24(30)14-27(17,5)21(18)10-11-26(19,20)4/h15-25,28-31H,6-14H2,1-5H3 436.355260016,436.35526001599993,436.35526001599993,436.35526001599993,436.35526001599993,436.35526001599993,436.35526001599993,436.35526001599993,436.35526001599993,436.35526001599993,436.35526001599993,436.35526001599993,436.35526001599993,436.35526001599993,436.35526001599993,436.35526001599993,436.355260016,436.35526001599993,436.35526001599993,436.35526001599993,436.35526001599993,436.35526001599993 CNP0376716,CNP0258267,CNP0148010,CNP0233040,CNP0157904,CNP0290900,CNP0090060,CNP0211853,CNP0368310,CNP0433237,CNP0274610,CNP0119177,CNP0181151,CNP0002361,CNP0018700,CNP0387080,CNP0236991,CNP0218132,CNP0211967,CNP0227199,CNP0275692,CNP0245351 C27H48O4,C27H48O4,C27H48O4,C27H48O4,C27H48O4,C27H48O4,C27H48O4,C27H48O4,C27H48O4,C27H48O4,C27H48O4,C27H48O4,C27H48O4,C27H48O4,C27H48O4,C27H48O4,C27H48O4,C27H48O4,C27H48O4,C27H48O4,C27H48O4,C27H48O4 nan,nan,nan,Steroids and steroid derivatives,nan,nan,nan,nan,nan,nan,Steroids and steroid derivatives,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan O=C1C=CC(O)C(O)C1(O)CCCCCCCCCCCC=CCCCCCCCC,OCC(C)CCC(O)C(C)C1C(O)CC2C3CCC4CC(O)CCC4(C)C3CCC21C,OCC(C)CCCC(C)C1C(O)CC2C3C(O)CC4CC(O)CCC4(C)C3CCC21C,OCC(C)C(O)CCC(C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C,OCC(C)CCCC(C)C1CCC2C3CC(O)C4(O)CC(O)CCC4(C)C3CCC12C,OCC(O)(C)CCCC(C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C,O=C(O)C(CCCCCC1C=CC(CCCCC)CC1)C(O)CCC2(O)CCCCC2,OC1CCC2(C)C3CCC4(C)C(CC(O)C4C3CC(O)C2C1)C(C)CCC(O)C(C)C,OC1CCC2(C)C3CCC4(C)C(CCC4C3C(O)C(O)C2(O)C1)C(C)CCCC(C)C,O=C1C(CC(O)C2CC(O)CCC12C)C3CCC(C(C)CCCC(C)C)C3(C)CCO,OCC(C)CCCC(C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C,OC1CCC2(C)C(C1)CC(O)C3C4CCC(C(C)CCCC(O)(C)C)C4(C)C(O)CC32,OC1CCC2(C)C(C1)CC(O)C3C4CCC(C(C)CCC(O)C(C)C)C4(C)C(O)CC32,OC1CCC2(C)C(C1)CC(O)C3C4CCC(C(C)CC(O)CC(C)C)C4(C)C(O)CC32,OCC(CCCC(C)C)C1CCC2C3CCC4C(O)C(O)CCC4(C)C3C(O)CC12C,OC1CCC2(C)C(C1)C(O)CC3C4CCC(C(C)CC(O)CC(C)C)C4(C)C(O)CC32,OCC12CCC(O)CC2(O)C(O)CC3C4CCC(C(C)CCCC(C)C)C4(C)CCC31,OC1CCC2(C)C3C(O)CC4(C)C(CCC4C3CC(O)C2(O)C1)C(C)CCCC(C)C,OC1CCC2(O)C3CCC4(C)C(CCC4C3(C)CC(O)C2(O)C1)C(C)CCCC(C)C,OC1CCC2(C)C3(O)CCC4(C)C(CCC4C3CC(O)C2(O)C1)C(C)CCCC(C)C,OC1CC(O)C2(C)C3CCC4(C)C(CCC4C3CC(O)C2(O)C1)C(C)CCCC(C)C,OC1CC2CCC3C4CCC(C(C)C(O)C(O)CC(C)C)C4(C)CCC3C2(C)CC1O 1889,1889,1889,1889,1889,1889,1889,1889,1889,1889,1889,1889,1889,1889,1889,1889,1889,1889,1889,1889,1889,1889 0.5896324004171671,0.9922630201972549,0.9912601708178179,0.989572627643367,0.8972443969934065,1.0,0.8530687961186411,0.9277513285855294,0.8656217427301022,0.6271444627834883,0.984009215280658,0.9581559739664408,0.9581559739664408,0.9308840639386541,0.8739522703758221,0.8530456145333679,0.7962508430631084,0.7935351364555013,0.7902712059604416,0.7708462094025041,0.7708462094025041,0.8015019153417154 1.0,0.9551780331477404,0.9054979074284176,0.8569644344451138,0.8361180389287318,0.8003195432984752,0.7857854893084832,0.7591821290701543,0.7591821290701543,0.7451102967025119,0.6551500514534888,0.6310431619683068,0.5888240604411751,0.0 InChI=1S/C34H47N3O5/c1-4-6-7-8-9-10-28(39)21-29(40)14-11-23-17-30(34(41)31(18-23)42-3)33(24-15-16-36-32(35)20-24)25(22-38)19-27-13-12-26(5-2)37-27/h12-13,15-18,20,25,33,37-38,41H,4-11,14,19,21-22H2,1-3H3,(H2,35,36)/p+1,InChI=1S/C33H46N4O5/c1-35-22-33(16-8-9-17-33)42-28-19-23(18-25(30(28)40)37-31(34)36-2)10-4-5-11-29(39)32(14-6-7-15-32)21-24-12-13-26(38)27(20-24)41-3/h5,11-13,18-20,35,38,40H,4,6-10,14-17,21-22H2,1-3H3,(H3,34,36,37),InChI=1S/C33H46N4O5/c1-22(2)28(36-32(41)42-33(4,5)6)31(40)37-18-16-26(17-19-37)29(38)35-27(20-24-10-8-7-9-11-24)30(39)34-21-25-14-12-23(3)13-15-25/h7-15,22,26-28H,16-21H2,1-6H3,(H,34,39)(H,35,38)(H,36,41),InChI=1S/C34H48N3O5/c1-2-23-5-3-6-25(11-8-23)32(41)21-29(39)12-9-24-10-13-31(40)33(17-24)42-30(22-38)19-27(18-28-7-4-15-36-28)26-14-16-37-34(35)20-26/h4,7,10,13-17,20,23,25,27,29-30,32,38-41H,2-3,5-6,8-9,11-12,18-19,21-22H2,1H3,(H2,35,37)/q-1,InChI=1S/C33H46N4O5/c1-7-23-13-15-26(16-14-23)34-30(39)28(22(2)3)36-29(38)25-17-19-37(20-18-25)31(40)27(21-24-11-9-8-10-12-24)35-32(41)42-33(4,5)6/h8-16,22,25,27-28H,7,17-21H2,1-6H3,(H,34,39)(H,35,41)(H,36,38),InChI=1S/C36H50O6/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-36(39)40-28-27-34(29-41-32(5)37)35(42-33(6)38)26-25-31(4)23-21-22-30(2)3/h8-9,11-12,14-15,17-18,22,25,29,35H,7,10,13,16,19-20,24,26-28H2,1-6H3,InChI=1S/C36H50O6/c1-31-11-6-5-9-26(39)35(15-14-31)23(18-31)22-17-24(38)30-32(2,33(22,3)19-28(35)41)13-10-25-34(30,4)21-8-7-12-36(25,27(40)16-21)29(42)20-37/h7-8,17,21,23,25-30,37,39-42H,6,10-16,18-20H2,1-4H3,InChI=1S/C33H46N4O5/c1-22(2)28(30(39)34-23(3)25-15-11-8-12-16-25)36-29(38)26-17-19-37(20-18-26)31(40)27(21-24-13-9-7-10-14-24)35-32(41)42-33(4,5)6/h7-16,22-23,26-28H,17-21H2,1-6H3,(H,34,39)(H,35,41)(H,36,38),InChI=1S/C33H46N4O5/c1-22(2)28(30(39)34-21-25-14-12-23(3)13-15-25)36-29(38)26-16-18-37(19-17-26)31(40)27(20-24-10-8-7-9-11-24)35-32(41)42-33(4,5)6/h7-15,22,26-28H,16-21H2,1-6H3,(H,34,39)(H,35,41)(H,36,38),InChI=1S/C36H50O6/c1-9-22(2)31-26(17-13-14-23(3)32-24(4)21-39-34(5,6)41-32)27-19-29(40-30(37)18-25-15-11-10-12-16-25)35(7,38)20-28(27)33-36(31,8)42-33/h9-17,24,26-29,31-33,38H,18-21H2,1-8H3,InChI=1S/C36H50O6/c1-19(14-24(38)31-33(4,5)42-31)28-23-12-13-27-34(6)16-22(20-10-9-11-21(37)15-20)30(41)32(2,3)29(34)26(40)18-36(27,8)35(23,7)17-25(28)39/h9-11,15,19,22,24,26-27,29,31,37-38,40H,12-14,16-18H2,1-8H3,InChI=1S/C33H46N4O5/c1-22(2)20-28(36-32(41)42-33(4,5)6)31(40)37-18-16-25(17-19-37)29(38)35-27(21-24-10-8-7-9-11-24)30(39)34-26-14-12-23(3)13-15-26/h7-15,22,25,27-28H,16-21H2,1-6H3,(H,34,39)(H,35,38)(H,36,41),InChI=1S/C36H50O6/c1-30(2)19-10-9-18-25(33(19,6)15-13-23(30)38)27-29(40)35(8,42)26(18)28-34(7,41)24(39)17-21-32(5)14-12-22(37)31(3,4)20(32)11-16-36(21,27)28/h17,19-20,22,26-28,37,41-42H,9-16H2,1-8H3,InChI=1S/C35H47NO6/c1-20(37)42-23-10-13-34(2)22(17-23)6-7-24-25-8-9-27(35(25,3)14-11-26(24)34)29(38)18-28-31-21(12-15-36(28)4)16-30-32(33(31)39-5)41-19-40-30/h6,16,23-28H,7-15,17-19H2,1-5H3/p+1 578.35884805609,578.3468205720001,578.3468205720001,578.35994521591,578.3468205720001,578.36073932,578.36073932,578.3468205720001,578.3468205720001,578.36073932,578.36073932,578.3468205720001,578.36073932,578.34761467609 CNP0264221,CNP0091302,CNP0378083,CNP0006600,CNP0245651,CNP0433894,CNP0097859,CNP0111384,CNP0182950,CNP0073598,CNP0165173,CNP0379020,CNP0080698,CNP0062528 C34H48N3O5+,C33H46N4O5,C33H46N4O5,C34H48N3O5-,C33H46N4O5,C36H50O6,C36H50O6,C33H46N4O5,C33H46N4O5,C36H50O6,C36H50O6,C33H46N4O5,C36H50O6,C35H48NO6+ Phenols,Diarylheptanoids,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan 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derivatives,nan,nan,nan,nan,nan,nan,Coumarins and derivatives,nan,nan,Coumarins and derivatives,Coumarins and derivatives,nan,nan,nan,Coumarins and derivatives,nan,nan,nan,nan,nan,nan,Coumarins and derivatives,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Linear 1,3-diarylpropanoids,nan,nan,nan,nan,nan,Benzene and substituted derivatives,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan 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CNP0105610,CNP0266222,CNP0147374,CNP0173575,CNP0284288,CNP0164776,CNP0175561,CNP0124147,CNP0345908,CNP0109165,CNP0383935,CNP0204264,CNP0436260,CNP0220563,CNP0256357,CNP0018503,CNP0302513,CNP0313621,CNP0255906,CNP0077723,CNP0274877,CNP0167574,CNP0140375,CNP0188144,CNP0260229,CNP0081824,CNP0115850,CNP0358417,CNP0212610,CNP0245889,CNP0017999,CNP0216809,CNP0122119,CNP0017567,CNP0360850,CNP0411548,CNP0073215,CNP0220007,CNP0284923,CNP0042618,CNP0018621,CNP0239882,CNP0186685,CNP0241540,CNP0327278,CNP0112848,CNP0083475,CNP0256562,CNP0250432,CNP0209090,CNP0015790,CNP0056880,CNP0285361,CNP0424568,CNP0071412,CNP0064914,CNP0309009,CNP0040014,CNP0044799,CNP0269732,CNP0031650,CNP0056442,CNP0144673,CNP0352252,CNP0291925,CNP0328354,CNP0075656,CNP0305088,CNP0147475,CNP0285891,CNP0119362,CNP0248421,CNP0270237,CNP0017768,CNP0197456,CNP0263284,CNP0372338,CNP0004931,CNP0414183,CNP0102497 C20H34O5,C20H34O5,C20H34O5,C20H34O5,C20H34O5,C20H34O5,C20H34O5,C20H34O5,C20H34O5,C20H34O5,C20H34O5,C20H34O5,C20H34O5,C21H30N4O,C20H34O5,C20H34O5,C20H34O5,C20H34O5,C20H34O5,C20H34O5,C20H34O5,C20H34O5,C20H34O5,C21H30N4O,C20H34O5,C20H34O5,C20H34O5,C20H34O5,C20H34O5,C20H34O5,C20H34O5,C20H34O5,C20H34O5,C20H34O5,C20H34O5,C20H34O5,C20H34O5,C20H34O5,C20H34O5,C20H34O5,C20H34O5,C20H34O5,C20H34O5,C20H34O5,C20H34O5,C20H34O5,C20H34O5,C20H34O5,C20H34O5,C20H34O5,C21H30N4O,C21H30N4O,C20H34O5,C20H34O5,C20H34O5,C23H32NO2+,C23H32NO2+,C23H32NO2+,C23H32NO2+,C20H34O5,C23H32NO2+,C23H32NO2+,C21H32F2O2,C20H34O5,C20H34O5,C20H34O5,C20H34O5,C20H34O5,C20H34O5,C20H34O5,C20H34O5,C20H34O5,C20H34O5,C20H34O5,C20H34O5,C20H34O5,C20H34O5,C21H30N4O,C20H34O5,C21H30N4O nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,Steroids and steroid derivatives,nan,Fatty Acyls,nan,nan,nan,nan,nan,nan,Fatty Acyls,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Fatty Acyls,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Tetrahydroisoquinolines,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan 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-15H2,1-4H3,InChI=1S/C26H40O5/c1-16(9-10-22(29-7)30-8)23-18(28)15-20-25(5)14-12-21(31-17(2)27)24(3,4)19(25)11-13-26(20,23)6/h9-10,19-22H,11-15H2,1-8H3,InChI=1S/C26H40O5/c1-22(2)10-6-11-26(14-27)16(22)9-12-23(3)17-8-7-15-20(21(29)31-25(15,5)30)24(17,4)19(28)13-18(23)26/h16-19,27-28,30H,6-14H2,1-5H3,InChI=1S/C26H40O5/c1-14(28)20-15(29)11-17-24(4)10-7-16-23(2,3)8-6-9-26(16,13-27)18(24)12-19-25(17,5)21(20)22(30)31-19/h15-21,27,29H,6-13H2,1-5H3,InChI=1S/C26H40O5/c1-23(14-27)8-4-9-25(3)18(23)7-10-24(2)16-11-20(28)26-13-22(29)30-21(26)12-17(31-26)15(16)5-6-19(24)25/h15-21,27-28H,4-14H2,1-3H3,InChI=1S/C27H36N4O/c1-29(2)25-9-7-21(8-10-25)27(32)28-16-26-15-22-12-14-31(26)19-24(22)18-30-13-11-20-5-3-4-6-23(20)17-30/h3-10,22,24,26H,11-19H2,1-2H3,(H,28,32),InChI=1S/C26H40O5/c1-4-15-6-8-19-18-7-5-16-13-17(31-24-23(29)22(28)21(27)14-30-24)9-11-26(16,3)20(18)10-12-25(15,19)2/h4-5,15,17-24,27-29H,1,6-14H2,2-3H3,InChI=1S/C29H38NO2/c1-22(2)30(6,21-23-13-8-7-9-14-23)20-12-18-29(5)19-17-25-27(32-29)24-15-10-11-16-26(24)31-28(25,3)4/h7-11,13-16,22,25,27H,17,19-21H2,1-6H3/q+1,InChI=1S/C26H40O5/c1-23-9-7-17-25(3,16(23)6-5-15(23)14-8-10-30-12-14)22(29)20-21-24(2,13-31-20)18(27)11-19(28)26(17,21)4/h6,14-15,17-22,27-29H,5,7-13H2,1-4H3 432.28757438,432.28568311609,432.28568311609,432.28757438,432.28970587609,432.27915825609,432.2875743799999,432.2875743799999,432.28757438,432.2875743799999,432.28757438,432.28757438,432.28757438,432.2875743799999,432.28757438,432.2875743799999,432.2875743799999,432.28757438,432.28757438,432.28757438,432.28757438,432.28757438,432.28757438,432.2875743799999,432.28757438,432.2875743799999,432.28757438,432.28757438,432.28757438,432.2875743799999,432.2875743799999,432.2875743799999,432.28757438,432.28757438,432.28757438,432.2875743799999,432.28757438,432.288911772,432.2875743799999,432.28970587609,432.2875743799999 CNP0191967,CNP0307640,CNP0352630,CNP0079187,CNP0223074,CNP0042575,CNP0187795,CNP0217352,CNP0010422,CNP0420897,CNP0095709,CNP0430126,CNP0428688,CNP0433160,CNP0300483,CNP0018523,CNP0099835,CNP0144291,CNP0427442,CNP0134986,CNP0166670,CNP0346101,CNP0159738,CNP0242299,CNP0355791,CNP0203746,CNP0216139,CNP0217486,CNP0074559,CNP0140779,CNP0154080,CNP0250230,CNP0366093,CNP0433609,CNP0380832,CNP0298710,CNP0428807,CNP0011203,CNP0219660,CNP0369858,CNP0435911 C26H40O5,C24H38N3O4+,C24H38N3O4+,C26H40O5,C29H38NO2+,C23H38N5OS+,C26H40O5,C26H40O5,C26H40O5,C26H40O5,C26H40O5,C26H40O5,C26H40O5,C26H40O5,C26H40O5,C26H40O5,C26H40O5,C26H40O5,C26H40O5,C26H40O5,C26H40O5,C26H40O5,C26H40O5,C26H40O5,C26H40O5,C26H40O5,C26H40O5,C26H40O5,C26H40O5,C26H40O5,C26H40O5,C26H40O5,C26H40O5,C26H40O5,C26H40O5,C26H40O5,C26H40O5,C27H36N4O,C26H40O5,C29H38NO2+,C26H40O5 nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,Benzene and substituted derivatives,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Steroids and steroid derivatives,nan,nan O=C(OC1C2=CC(=O)C3(OC3C2(C)C(C)CC1)C(=C)CO)C(C)CC(C)CC(C)CC,O=C(N1CCN(C=2C=CC=CC2OC)CC1)C3OC(CCC3O)CC[NH+]4CCCCC4,OC1C(N2CCN(C=3C=CC=CC3OC)CC2)C4OCC(O4)C1[NH2+]CC5CCCCC5,O=C1C2=CC(O)C(O)CC2(C)C3CCC4(C)C(CCC(=O)C34C1)C(C)CCC(O)(C)C,O(C=1C=CC(=CC1)C2=CC(C=3C=CC(OCCC(C)C)=CC3)=[N+](C(=C2)C)C)CCC(C)C,S=C(NCCN1CCOCC1)NCC2CC3CC[NH+]2CC3CN(C=4C=CC=CC4)C,O=C1OC(C(=CC=CC(CO)CCCC)C)C(C)C1C=C(C=CC(O)C(C(=O)C)C)C,O=C1OC(C(=CC=CC(C)CCC(O)C)C)C(C)C1C=C(C=CC(O)C(C(=O)C)C)C,O=C(OC1C(=C)C2CCC3C4(C)CCCC(C(=O)O)(C)C4CCC13C2)CC(OC)(C)C,O=C(CCC1=CC=C(O)C(OC2CCCC3(CCCC3)C2)=C1)CC(O)CC(O)CCC,O=C1OCC(=C1)CCC2(O)C(C)CC(OC(=O)C)C3C(C)(CCCC32C)C4CCCC4,O=C(OC1OC2OC(=O)CC1C2CC3(C)CCC4C3C(=C)CCCC4(C)C)CC(C)C,OC1=CC=C(O)C(=C1)C(O)C2OC(C)(CCC=C2C)CCC3C(O)(C)CCCC3(C)C,O=C1OC(C2=C1C3(C)C(O)CC4C(C)(CCC5C(C)(C)CCCC54CO)C3CC2O)C,O=C(OC)C=C(C(=O)OCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CO)C,O=C(OC1C(=C)CC2OC(C3C2C(=C)CCC3C(C)C)C(OC(=O)CCC)(C)CC1)C,O=CC(C)CCCCCC(CC1=CC=C(O)C=C1)CCCC(C=CC(=O)O)CCCO,O=C(OC)C=C(C)CCC1(C)C(C)CC(OC(=O)C(=CC)C)C2(C)C1CCC3OC32C,O=CC1C(C(=O)C)C(O)CC2C1(C(=O)CC3C2(C)CCC4C(C)(C)CCCC43CO)C,O=C1OC(OC)(C=CC2(OC3(C)CCC4C(C)(C)C(O)CCC4(C)C3CC2)C)C(=C1)C,O=C1OC2(C)CC(OOC2C1)(C)CCCCCCCCCCCCC3=CC=C(O)C=C3,O=C(OCC(O)(C)C1CCC2C3CC=C4CC(OC(=O)C)CCC4(C)C3CCC21C)C,O=C(OC1CC2C(CC=C3CC(O)CCC32C)C4(O)CCC(C(O)C)C14C)C(=CC)C,O=CC1=CCC2C(CCC2(C)CC3C1C(=O)CC3(O)C)C(C=CC(OC)C(O)(C)C)C,O=C(OC1C=CC(C)(CC=CC(OC)(C)C)CC=C(CO)CCC2OC12C)C=C(C)C,O=C1OC2(CCC3(C4=C(CCC32C)C5(C)CCC(O)C(C)(CO)C5CC4)C)C(C)C1O,O=C(OCC1(C(=O)O)CCCC2(C)C1CCC34CC(CC(=O)C(C)C)C(CCC32)C4)C,O=C(OC)CC1(O)OOC(C)(CC(C)CCCCCCC=CC=2C=CC=CC2)CC1C,O=C(OC(C)C)CCCC=CCC1C(O)CC(O)C1CCC(O)CCC=2C=CC=CC2,OC1C2=CCC3C4(C)COC(OC4CCC3(C)C25CCC6(OC(OC6)(C)C)C1C5)(C)C,O=C(OC1CCC2(C)C(CCC3C4CC(C)C(C(=O)C)C4(C)CC(OC(=O)C)C32)C1)C,O=C(OC1CC=C(C)C(O)CC2C(=C)C3C(CCC3(C)C(OC(=O)CC)C2)C1C)CC,O=C(OCC(=O)CC1CCC2C3CCC4CC(OC(=O)C)CCC4(C)C3CCC12C)C,O=C(OC1CCC2(C)C3CC(=O)C(=C(C=CC(OC)OC)C)C3(C)CCC2C1(C)C)C,O=C1OC(O)(C2=C1C3(C)C(O)CC4C(C)(CCC5C(C)(C)CCCC54CO)C3CC2)C,O=C1OC2CC3C(C)(CCC4C(C)(C)CCCC43CO)C5CC(O)C(C(=O)C)C1C25C,O=C1OC2CC3OC2(C1)C(O)CC4C3CCC5C4(C)CCC6C(C)(CO)CCCC65C,O=C(NCC1N2CCC(C1)C(CN3CC=4C=CC=CC4CC3)C2)C5=CC=C(C=C5)N(C)C,OC1COC(OC2CC3=CCC4C(CCC5(C)C(C=C)CCC45)C3(C)CC2)C(O)C1O,C(#CC1(OC2C=3C=CC=CC3OC(C)(C)C2CC1)C)C[N+](C)(CC=4C=CC=CC4)C(C)C,OC1CC(O)C2(C)C3CCC4(C(=CCC4C5COCC5)C3(C)C(O)C6OCC1(C)C62)C 1257,1257,1257,1257,1257,1257,1257,1257,1257,1257,1257,1257,1257,1257,1257,1257,1257,1257,1257,1257,1257,1257,1257,1257,1257,1257,1257,1257,1257,1257,1257,1257,1257,1257,1257,1257,1257,1257,1257,1257,1257 1.0,0.8657388098108602,0.7667273120898325,0.773657169018564,0.7177068037577309,0.7180449297060937,0.7251374388286514,0.7251374388286514,0.7323887317259952,0.7123442372215165,0.7057304959885277,0.6799063637974507,0.6215647315142747,0.549371459580747,0.5418737013026519,0.5561592259810069,0.5497467922071746,0.5517909880430606,0.6236575398308541,0.5506192526619437,0.5418193095066286,0.5587956085393291,0.5506529284349939,0.5562818846729505,0.5445252244166685,0.5495730141910148,0.5722774449663383,0.540814988959579,0.5434931610133399,0.5472033286020807,0.5762181670961829,0.5509529387559615,0.5780759442504577,0.5491539589631121,0.542868003314953,0.5649961385690876,0.5515947575647143,0.501049485767857,0.5250520331542808,0.5043658529252185,0.5289829387047187 1.0,0.8357894855290047,0.830829695036902,0.7303074973772131,0.6455889471820407,0.4831346388206666,0.3875211925737811 InChI=1S/C24H44O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(25)24(2,27-3)28-23(21)26/h20,22,25H,4-19H2,1-3H3,InChI=1S/C24H44O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(2)20-24(3)21(27-28-23)19-22(25)26-24/h21H,4-20H2,1-3H3,InChI=1S/C24H44O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(24(27)28-3)23(26)21(2)25/h20,23,26H,4-19H2,1-3H3,InChI=1S/C24H44O4/c1-18(2)11-8-12-19(3)13-9-14-20(4)15-10-16-21(5)24(28-23(7)26)17-27-22(6)25/h18-20,24H,5,8-17H2,1-4,6-7H3,InChI=1S/C24H44O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-23(26)28-21-20-24(27)18-16-22(25)17-19-24/h27H,2-21H2,1H3,InChI=1S/C25H38N4/c1-27-16-9-18-29(23-25-12-6-3-7-13-25)21-20-28(17-8-14-26-15-19-27)22-24-10-4-2-5-11-24/h2-7,10-13,26H,8-9,14-23H2,1H3/p+2,InChI=1S/C24H44O4/c1-7-19(25)21(27)16-24(6,28)15-8-10-17(2)12-13-20(26)22-18(3)11-9-14-23(22,4)5/h9,11-12,18-22,25-28H,7-8,10,13-16H2,1-6H3 396.323959888,396.323959888,396.32395988799993,396.323959888,396.323959888,396.32420012018,396.323959888 CNP0193009,CNP0079571,CNP0167308,CNP0368370,CNP0237183,CNP0389012,CNP0218807 C24H44O4,C24H44O4,C24H44O4,C24H44O4,C24H44O4,C25H40N4+2,C24H44O4 nan,nan,nan,nan,nan,nan,nan O=C1OC(OC)(C)C(O)C1=CCCCCCCCCCCCCCCCCC,O=C1OC2(C)CC(OOC2C1)(C)CCCCCCCCCCCCCCCC,O=C(OC)C(=CCCCCCCCCCCCCCCCCC)C(O)C(=O)C,O=C(OCC(OC(=O)C)C(=C)CCCC(C)CCCC(C)CCCC(C)C)C,O=C(OCCC1(O)CCC(=O)CC1)CCCCCCCCCCCCCCC,C=1C=CC(=CC1)CN2CCC[NH2+]CCN(C)CCC[NH+](CC=3C=CC=CC3)CC2,OC(CC=C(C)CCCC(O)(C)CC(O)C(O)CC)C1C(C=CCC1(C)C)C 1609,1609,1609,1609,1609,1609,1609 0.797141812748006,0.7508151610261374,1.0,0.661099374105884,0.6662116187393661,0.41545491550997105,0.6249469802998577 1.0,1.0,0.8105520116801358,0.8086753264580666,0.7387711810942669,0.7169123366925516,0.7007836682868757,0.6766081663222886,0.6458534985387138,0.6351243563868013,0.6074524308138314,0.6069002839935769,0.6045027170068983,0.5982277940372036 InChI=1S/C26H48O6/c1-22-23(27)21-24(28)26(32-22)31-20-18-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-19-25(29)30/h17,19,22-24,26-28H,2-16,18,20-21H2,1H3,(H,29,30),InChI=1S/C26H48O6/c1-21(31-26-24(28)20-23(27)22(2)32-26)18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-25(29)30/h17,19,21-24,26-28H,3-16,18,20H2,1-2H3,(H,29,30),InChI=1S/C29H46NO3/c1-21-11-14-26-28(3,16-9-17-29(26,4)27(31)32-6)24(21)13-12-23-15-19-33-25(23)20-30(5)18-8-7-10-22(30)2/h15,19,22,24,26H,1,7-14,16-18,20H2,2-6H3/q+1,InChI=1S/C28H44N2O3/c1-18(26(33)29-17-20-10-8-7-9-11-20)21-12-14-28(6)15-13-22(19(2)24(28)25(21)32)30-23(31)16-27(3,4)5/h7-11,18-19,21-22,24-25,32H,12-17H2,1-6H3,(H,29,33)(H,30,31),InChI=1S/C26H48O6/c1-2-3-4-5-6-7-8-9-10-13-21(27)14-11-15-22(28)18-23(29)19-24(30)20-25-16-12-17-26(31)32-25/h12,17,21-25,27-30H,2-11,13-16,18-20H2,1H3,InChI=1S/C29H45NO3/c1-17-8-13-29(30-16-17)18(2)26-25(33-29)15-24-22-7-6-20-14-21(32-19(3)31)9-11-27(20,4)23(22)10-12-28(24,26)5/h6,17-18,21-26,30H,7-16H2,1-5H3/p+1,InChI=1S/C26H48O6/c1-6-16(2)8-10-18-17(9-11-20-25(3,4)12-7-13-26(18,20)5)15-31-24-22(30)21(29)23(32-24)19(28)14-27/h16-24,27-30H,6-15H2,1-5H3,InChI=1S/C29H45NO3/c1-16-5-8-27-17(2)20-6-7-21-22(24(20)15-30(27)14-16)12-25-23(21)13-28(32)26-11-19(33-18(3)31)9-10-29(25,26)4/h16-17,19-27H,5-15H2,1-4H3/p+1,InChI=1S/C28H44N2O3/c1-16(2)14-24(32)29-22-11-13-28(5)20-10-12-27(4)18(17(3)30(6)7)8-9-19(27)25(20)23(31)15-21(28)26(22)33/h11,14,17-21,23,25,31H,8-10,12-13,15H2,1-7H3,(H,29,32),InChI=1S/C28H44N2O3/c1-16(2)14-24(32)29-22-11-13-27(4)19-10-12-28(5)21(18(19)8-9-20(27)26(22)33)15-23(31)25(28)17(3)30(6)7/h11,14,17-21,23,25,31H,8-10,12-13,15H2,1-7H3,(H,29,32),InChI=1S/C29H45NO3/c1-27(2)13-5-16-30(19-27)17-12-26(32)33-21-10-14-28(3)20(18-21)6-7-22-23-8-9-25(31)29(23,4)15-11-24(22)28/h6,21-24H,5,7-19H2,1-4H3/p+1,InChI=1S/C33H44O/c1-26(16-11-18-28(3)21-23-31(6)34)14-9-10-15-27(2)17-12-19-29(4)22-24-32-30(5)20-13-25-33(32,7)8/h9-12,14-19,21-24H,13,20,25H2,1-8H3,InChI=1S/C28H44N2O3/c1-3-4-7-13-25(31)18-16-23-17-19-27(32)26(23)14-8-5-6-9-15-28(33)30(2)22-20-24-12-10-11-21-29-24/h10-12,16,18,21,23,25-26,31H,3-9,13-15,17,19-20,22H2,1-2H3,InChI=1S/C27H44N4O2/c1-25(2)17-23(30-21-8-14-31(4)15-9-21)27(12-11-26(3,33)16-22(25)27)10-7-24(32)29-19-20-6-5-13-28-18-20/h5-6,13,18,21-23,30,33H,7-12,14-17,19H2,1-4H3,(H,29,32) 456.3450892559999,456.3450892559999,456.34722075209,456.335193268,456.345089256,456.34722075209,456.345089256,456.34722075209,456.335193268,456.335193268,456.34722075209,456.339216028,456.335193268,456.346426648 CNP0083110,CNP0112628,CNP0221108,CNP0062123,CNP0158746,CNP0037493,CNP0412063,CNP0065848,CNP0418641,CNP0168461,CNP0055942,CNP0198762,CNP0366624,CNP0180092 C26H48O6,C26H48O6,C29H46NO3+,C28H44N2O3,C26H48O6,C29H46NO3+,C26H48O6,C29H46NO3+,C28H44N2O3,C28H44N2O3,C29H46NO3+,C33H44O,C28H44N2O3,C27H44N4O2 nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Fatty Acyls,nan O=C(O)C=CCCCCCCCCCCCCCCCCCOC1OC(C)C(O)CC1O,O=C(O)C=CCCCCCCCCCCCCCCCC(OC1OC(C)C(O)CC1O)C,O=C(OC)C1(C)CCCC2(C)C(C(=C)CCC12)CCC=3C=COC3C[N+]4(C)CCCCC4C,O=C(NC1CCC2(C)CCC(C(O)C2C1C)C(C(=O)NCC=3C=CC=CC3)C)CC(C)(C)C,O=C1OC(CC=C1)CC(O)CC(O)CC(O)CCCC(O)CCCCCCCCCCC,O=C(OC1CC2=CCC3C(CCC4(C)C3CC5OC6(CCC(C)C[NH2+]6)C(C)C54)C2(C)CC1)C,OCC(O)C1OC(OCC2CCC3C(C)(C)CCCC3(C)C2CCC(C)CC)C(O)C1O,O=C(OC1CCC2(C)C(C(=O)CC3C4CCC5C(C)C6CCC(C)C[NH+]6CC5C4CC32)C1)C,O=C(C=C(C)C)NC1=CCC2(C)C(C1=O)CC(O)C3C4CCC(C(N(C)C)C)C4(C)CCC32,O=C(C=C(C)C)NC1=CCC2(C)C(C1=O)CCC3C2CCC4(C)C3CC(O)C4C(N(C)C)C,O=C(OC1CC2=CCC3C4CCC(=O)C4(C)CCC3C2(C)CC1)CC[NH+]5CCCC(C)(C)C5,O=C(C=CC(=CC=CC(=CC=CC=C(C=CC=C(C=CC1=C(C)CCCC1(C)C)C)C)C)C)C,O=C(N(C)CCC1=NC=CC=C1)CCCCCCC2C(=O)CCC2C=CC(O)CCCCC,O=C(NCC=1C=NC=CC1)CCC23CCC(O)(C)CC3C(C)(C)CC2NC4CCN(C)CC4 1399,1399,1399,1399,1399,1399,1399,1399,1399,1399,1399,1399,1399,1399 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(3)20-9-10-21-19-13-23(30)27(31)14-18(28)11-12-26(27,5)24(19)22(29)15-25(20,21)4/h7,17-24,28-31H,6,8-15H2,1-5H3,InChI=1S/C27H46O4/c1-17(2)7-6-8-18(3)20-11-12-21-19-9-10-23(25(30)31)27(5,16-14-24(28)29)22(19)13-15-26(20,21)4/h17-23H,6-16H2,1-5H3,(H,28,29)(H,30,31),InChI=1S/C27H46O4/c1-16(2)7-6-8-17(3)20-9-10-21-19-14-24(30)27(31)15-18(28)13-23(29)26(27,5)22(19)11-12-25(20,21)4/h7,17-24,28-31H,6,8-15H2,1-5H3,InChI=1S/C27H46O4/c1-16(2)7-6-8-17(3)19-9-10-20-22-21(12-13-25(19,20)4)26(5)14-11-18(28)15-27(26,31)24(30)23(22)29/h6,8,16-24,28-31H,7,9-15H2,1-5H3,InChI=1S/C27H46O4/c1-16(2)7-6-8-17(3)20-9-10-21-19-14-24(30)27(31)15-18(28)13-23(29)26(27,5)22(19)11-12-25(20,21)4/h6,8,16-24,28-31H,7,9-15H2,1-5H3,InChI=1S/C27H46O4/c1-16(2)6-5-7-17(15-28)19-10-11-20-18-8-9-22-24(30)25(31)23(29)14-27(22,4)21(18)12-13-26(19,20)3/h17-25,28-31H,1,5-15H2,2-4H3,InChI=1S/C27H46O4/c1-17(2)6-5-7-18(16-28)20-8-9-21-19-10-15-27(31)24(30)23(29)12-14-26(27,4)22(19)11-13-25(20,21)3/h18-24,28-31H,1,5-16H2,2-4H3,InChI=1S/C27H46O4/c1-16(2)5-8-23(29)17(3)20-6-7-21-19-13-24-27(30)14-18(28)9-12-26(27,15-31-24)22(19)10-11-25(20,21)4/h16-24,28-30H,5-15H2,1-4H3,InChI=1S/C27H46O4/c1-17(7-6-12-24(2,3)30)20-8-9-21-19-15-23(29)27(31)16-18(28)10-14-26(27,5)22(19)11-13-25(20,21)4/h17-18,20,22-23,28-31H,6-16H2,1-5H3,InChI=1S/C27H46O4/c1-15(14-28)5-8-23-16(2)25-24(31-23)12-20-18-7-6-17-11-21(29)22(30)13-27(17,4)19(18)9-10-26(20,25)3/h15-25,28-30H,5-14H2,1-4H3,InChI=1S/C27H46O4/c1-15(14-28)5-8-22-16(2)25-23(31-22)13-21-19-7-6-17-11-18(29)12-24(30)27(17,4)20(19)9-10-26(21,25)3/h15-25,28-30H,5-14H2,1-4H3,InChI=1S/C27H46O4/c1-17(2)7-6-8-18(3)21-9-10-22(25(21,4)13-14-28)20-15-23-27(31-23)16-19(29)11-12-26(27,5)24(20)30/h17-23,28-29H,6-16H2,1-5H3,InChI=1S/C27H46O4/c1-15(2)6-9-22(29)16(3)25-23(30)14-21-19-8-7-17-12-18(28)13-24(31)27(17,5)20(19)10-11-26(21,25)4/h7,15-16,18-25,28-31H,6,8-14H2,1-5H3 434.339609952,434.339609952,434.33960995199993,434.33960995199993,434.33960995199993,434.33960995199993,434.339609952,434.339609952,434.33960995199993,434.339609952,434.33960995199993,434.33960995199993,434.33960995199993,434.339609952,434.33960995199993,434.336924584,434.339609952,434.33960995199993,434.33960995199993,434.33960995199993,434.33960995199993,434.339609952,434.33960995199993,434.33960995199993,434.339609952,434.33960995199993,434.339609952,434.33960995199993,434.339609952,434.33960995199993,434.33960995199993,434.33960995199993,434.33960995199993,434.33960995199993,434.33960995199993,434.339609952,434.33960995199993,434.33960995199993,434.33960995199993,434.33960995199993,434.33960995199993,434.33960995199993,434.33960995199993,434.339609952,434.339609952,434.33960995199993,434.33960995199993 CNP0228904,CNP0248023,CNP0370768,CNP0260359,CNP0082935,CNP0318063,CNP0316400,CNP0328982,CNP0228519,CNP0026951,CNP0255511,CNP0160955,CNP0220153,CNP0212075,CNP0219502,CNP0429360,CNP0272302,CNP0135293,CNP0079994,CNP0108317,CNP0301708,CNP0239271,CNP0167351,CNP0390350,CNP0160485,CNP0242030,CNP0118807,CNP0017691,CNP0138241,CNP0144174,CNP0290115,CNP0418038,CNP0180736,CNP0431650,CNP0435076,CNP0157991,CNP0128325,CNP0428039,CNP0431513,CNP0018642,CNP0018643,CNP0428185,CNP0126455,CNP0075095,CNP0290442,CNP0103561,CNP0105362 C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C23H42N6O2,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4 nan,nan,Steroids and steroid derivatives,nan,nan,nan,nan,Benzofurans,Steroids and steroid derivatives,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Steroids and steroid derivatives,nan,nan,nan,Steroids and steroid derivatives 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434.339609952,434.33960995199993,434.33960995199993,434.339609952,434.33960995199993,434.33960995199993,434.33960995199993,434.33960995199993,434.33960995199993,434.339609952,434.33960995199993,434.33960995199993,434.33960995199993,434.33960995199993,434.33960995199993,434.33960995199993,434.339609952,434.33960995199993,434.33960995199993,434.33960995199993,434.339609952,434.33960995199993,434.33960995199993,434.339609952,434.339609952,434.339609952,434.339609952,434.33960995199993,434.33960995199993,434.339609952,434.33960995199993,434.33960995199993,434.33960995199993,434.33960995199993,434.33960995199993,434.336924584,434.33960995199993,434.33960995199993,434.33960995199993,434.33960995199993,434.33960995199993,434.33960995199993,434.339609952,434.339609952,434.339609952,434.33960995199993,434.339609952 CNP0228904,CNP0260359,CNP0428039,CNP0157991,CNP0370768,CNP0135293,CNP0180736,CNP0431513,CNP0255511,CNP0212075,CNP0105362,CNP0290115,CNP0160955,CNP0418038,CNP0428185,CNP0017691,CNP0138241,CNP0318063,CNP0018642,CNP0018643,CNP0272302,CNP0167351,CNP0079994,CNP0075095,CNP0026951,CNP0328982,CNP0316400,CNP0128325,CNP0431650,CNP0248023,CNP0219502,CNP0220153,CNP0144174,CNP0242030,CNP0103561,CNP0429360,CNP0435076,CNP0126455,CNP0390350,CNP0082935,CNP0108317,CNP0301708,CNP0239271,CNP0290442,CNP0160485,CNP0228519,CNP0118807 C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C23H42N6O2,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4,C27H46O4 nan,nan,nan,nan,Steroids and steroid derivatives,nan,nan,nan,nan,nan,Steroids and steroid derivatives,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Benzofurans,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Steroids and steroid derivatives,nan,nan,nan,nan,nan,nan,nan,Steroids and steroid derivatives,nan 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424.282489,424.282489,424.283826392,424.282489,424.282489,424.282489,424.282489,424.283826392,424.283826392,424.282489,424.283826392,424.283826392,424.282489,424.282489,424.282489,424.282489,424.283826392,424.282489,424.283826392,424.282489,424.282489,424.28462049608993,424.282489,424.282489,424.282489,424.282489,424.282489,424.282489,424.282489,424.282489,424.282489,424.28462049609,424.283826392,424.282489,424.282489,424.282489,424.283826392,424.282489,424.283826392,424.283826392,424.282489,424.276615772,424.282489 CNP0277091,CNP0259741,CNP0015586,CNP0331587,CNP0194639,CNP0365314,CNP0158669,CNP0040511,CNP0015460,CNP0081579,CNP0420840,CNP0010772,CNP0136409,CNP0157538,CNP0308407,CNP0377866,CNP0004109,CNP0217299,CNP0238865,CNP0127106,CNP0152476,CNP0058556,CNP0340863,CNP0079264,CNP0268622,CNP0413162,CNP0066782,CNP0164508,CNP0099608,CNP0216165,CNP0194238,CNP0060376,CNP0013367,CNP0232095,CNP0335256,CNP0310289,CNP0394155,CNP0429006,CNP0013347,CNP0015789,CNP0001614,CNP0428751,CNP0220366 C24H40O6,C24H40O6,C25H36N4O2,C24H40O6,C24H40O6,C24H40O6,C24H40O6,C25H36N4O2,C25H36N4O2,C24H40O6,C25H36N4O2,C25H36N4O2,C24H40O6,C24H40O6,C24H40O6,C24H40O6,C25H36N4O2,C24H40O6,C25H36N4O2,C24H40O6,C24H40O6,C27H38NO3+,C24H40O6,C24H40O6,C24H40O6,C24H40O6,C24H40O6,C24H40O6,C24H40O6,C24H40O6,C24H40O6,C27H38NO3+,C25H36N4O2,C24H40O6,C24H40O6,C24H40O6,C25H36N4O2,C24H40O6,C25H36N4O2,C25H36N4O2,C24H40O6,C31H36O,C24H40O6 nan,nan,Prenol lipids,nan,Prenol lipids,nan,nan,nan,nan,Fatty Acyls,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan 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C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C21H26N4O2,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C21H26N4O2,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C21H28F2O3,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C21H26N4O2,C21H26N4O2,C21H26N4O2,C21H26N4O2,C20H30O6,C20H30O6,C20H30O6,C21H26N4O2,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C19H30N2O3S,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C21H26N4O2,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C21H26N4O2,C20H30O6,C20H30O6,C20H30O6,C21H26N4O2,C20H30O6,C20H30O6,C21H26N4O2,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C21H26N4O2,C19H30N2O3S,C20H30O6,C20H30O6 nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Carboxylic acids and derivatives,nan,nan,Phenols,nan,nan,nan,nan,Heteroaromatic compounds,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Fatty Acyls 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CNP0321985,CNP0016176,CNP0272500,CNP0404657,CNP0229109,CNP0005968,CNP0240128,CNP0339940,CNP0241128,CNP0295022,CNP0306794,CNP0103200,CNP0243482,CNP0285635,CNP0287447,CNP0236123,CNP0157813,CNP0125232,CNP0160291,CNP0216385,CNP0286995,CNP0370611,CNP0229627,CNP0393673,CNP0006049,CNP0311785,CNP0394506,CNP0125912,CNP0206516,CNP0308400,CNP0144452,CNP0426316,CNP0252993,CNP0005286,CNP0138646,CNP0279861,CNP0262224,CNP0190027,CNP0383233,CNP0092432,CNP0345852,CNP0411123,CNP0156882,CNP0256670,CNP0337420,CNP0016342,CNP0185204,CNP0388832,CNP0059731,CNP0008774,CNP0284492,CNP0097299,CNP0234297,CNP0212199,CNP0051843,CNP0371403,CNP0371833,CNP0411473,CNP0289534,CNP0347777,CNP0230122,CNP0235502,CNP0370394,CNP0213031,CNP0398263,CNP0112445,CNP0369182,CNP0011473,CNP0233877,CNP0268099,CNP0359139,CNP0214097,CNP0304048 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O=C1OC(CC(O)CC(O)CC(O)CC(O)CCCCCCCCCCCCCCC)C(O)C=C1,O=C1OCC2OC(OC(CCCCCCC1)CCCCCCCCCCCCC)C(O)C(O)C2O,O=C1OCC2OC(OC(CCCCCCCC1)CCCCCCCCCCCC)C(O)C(O)C2O,O=C1OCC2OC(OC(CCCCCCCCC1)CCCCCCCCCCC)C(O)C(O)C2O,O=C(OC(CC(O)CC(O)CCCCCCCCCCCCCCC)CC1OC(=O)CC(O)C1)C,O=C(OC1CC(=CC=C2CCCC3(C)C2CCC3C(C=CC(C)C(C)C)C)C(=C)CC1)C=4C=CC=CC4,O=C(OC1CCC2(C3=C(C4=CCC(C(C)CCC(=C)C(C)C)C4(C)CC3)CCC2C1)C)C=5C=CC=CC5,O=C(OC1CC2=CC=C3C(CCC4(C)C3CCC4C(C=CC(C)C(C)C)C)C2(C)CC1)C=5C=CC=CC5,O=C(OC1CC2=CCC3=C(CCC4(C)C3CCC4C(C=CC(C)C(C)C)C)C2(C)CC1)C=5C=CC=CC5,O=C(OC1CCC2(C)C3C(=CCC2C1)C4CCC(C(C=CC(=C(C)C)C)C)C4(C)CC3)C=5C=CC=CC5 1402,1402,1402,1402,1402,1402,1402,1402,1402,1402 1.0,0.9818176612790291,0.9537322067251971,0.9537322067251971,0.8934339031937583,0.8355585533120944,0.8314535863850816,0.8291629097994512,0.8334786013154414,0.7511541994042841 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InChI=1S/C11H12N2O2/c14-10-6-7-13(11(15)12-10)8-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,12,14,15),InChI=1S/C11H12N2O2/c14-11(15)7-12-10-6-5-8-3-1-2-4-9(8)13-10/h1-4H,5-7H2,(H,12,13)(H,14,15),InChI=1S/C11H12N2O2/c14-10-7-12-11(15)9(13-10)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,15)(H,13,14),InChI=1S/C11H12N2O2/c12-9-4-2-1-3-8(9)7-5-10(11(14)15)13-6-7/h1-4,6,10,13H,5,12H2,(H,14,15),InChI=1S/C11H12N2O2/c1-9(14)15-11-7-8-13(12-11)10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,InChI=1S/C11H12N2O2/c1-2-11(8-6-4-3-5-7-8)9(14)12-10(15)13-11/h3-7H,2H2,1H3,(H2,12,13,14,15),InChI=1S/C11H12N2O2/c14-10-5-6-12-7-8-3-1-2-4-9(8)13(15)11(10)12/h1-4,10,14H,5-7H2,InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15),InChI=1S/C11H12N2O2/c12-9(11(14)15)6-8-5-7-3-1-2-4-10(7)13-8/h1-5,9,13H,6,12H2,(H,14,15),InChI=1S/C11H12N2O2/c14-6-1-2-9-8(5-6)7-3-4-12-11(15)10(7)13-9/h1-2,5,7,10,13-14H,3-4H2,(H,12,15),InChI=1S/C11H12N2O2/c14-6-1-2-9-8(5-6)7-3-4-12-11(15)10(7)13-9/h1-2,5,11-15H,3-4H2,InChI=1S/C11H12N2O2/c1-8(14)13-10(11(12)15)7-9-5-3-2-4-6-9/h2-7H,1H3,(H2,12,15)(H,13,14),InChI=1S/C11H12N2O2/c1-15-10-6-8(11(14)13-10)7-4-2-3-5-9(7)12/h2-6,10H,12H2,1H3,(H,13,14),InChI=1S/C11H12N2O2/c1-13(2)6-9-8-5-7(14)3-4-10(8)12-11(9)15/h3-6,14H,1-2H3,(H,12,15),InChI=1S/C11H12N2O2/c1-15-13-7-9(6-12-8-14)10-4-2-3-5-11(10)13/h2-5,7-8H,6H2,1H3,(H,12,14),InChI=1S/C11H12N2O2/c14-10-3-1-2-9-7-4-8(6-13(9)10)11(15)12-5-7/h1-3,7-8H,4-6H2,(H,12,15),InChI=1S/C11H12N2O2/c1-13-3-2-6-5-12-10-9(6)7(13)4-8(14)11(10)15/h5,7,12H,2-4H2,1H3,InChI=1S/C11H12N2O2/c14-10-7-6-9(13-10)11(15)12-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,15)(H,13,14),InChI=1S/C11H12N2O2/c14-7-3-6-10-12-9-5-2-1-4-8(9)11(15)13-10/h1-2,4-5,14H,3,6-7H2,(H,12,13,15),InChI=1S/C11H12N2O2/c1-12(9-5-3-2-4-6-9)13-10(14)7-8-11(13)15/h2-6H,7-8H2,1H3,InChI=1S/C11H12N2O2/c14-8-1-2-9-7(5-8)6-13-4-3-10(15)11(13)12-9/h1-2,5,10,14-15H,3-4,6H2,InChI=1S/C11H12N2O2/c14-8-2-1-7-6-13-4-3-10(15)11(13)12-9(7)5-8/h1-2,5,10,14-15H,3-4,6H2,InChI=1S/C10H17ClO2/c1-6(2)7-4-5-10(3,13)9(11)8(7)12/h6-7,9,13H,4-5H2,1-3H3 204.089877624,204.089877624,204.089877624,204.089877624,204.089877624,204.089877624,204.089877624,204.089877624,204.089877624,204.089877624,204.089877624,204.089877624,204.089877624,204.089877624,204.089877624,204.089877624,204.089877624,204.089877624,204.089877624,204.089877624,204.089877624,204.089877624,204.091707464 CNP0271575,CNP0149292,CNP0129717,CNP0132187,CNP0150521,CNP0319387,CNP0054312,CNP0167976,CNP0071841,CNP0127831,CNP0390639,CNP0419094,CNP0434523,CNP0374419,CNP0161277,CNP0329987,CNP0269613,CNP0071003,CNP0199984,CNP0053686,CNP0187032,CNP0404792,CNP0352210 C11H12N2O2,C11H12N2O2,C11H12N2O2,C11H12N2O2,C11H12N2O2,C11H12N2O2,C11H12N2O2,C11H12N2O2,C11H12N2O2,C11H12N2O2,C11H12N2O2,C11H12N2O2,C11H12N2O2,C11H12N2O2,C11H12N2O2,C11H12N2O2,C11H12N2O2,C11H12N2O2,C11H12N2O2,C11H12N2O2,C11H12N2O2,C11H12N2O2,C10H17ClO2 nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Quinolines and derivatives,nan,nan,nan,nan,nan,nan O=C1NC(=O)CCN1CC=2C=CC=CC2,O=C(O)CN=C1NC=2C=CC=CC2CC1,O=C1NC(C(=O)NC1)CC=2C=CC=CC2,O=C(O)C1NC=C(C=2C=CC=CC2N)C1,O=C(OC1=NN(C=2C=CC=CC2)CC1)C,O=C1NC(=O)C(N1)(C=2C=CC=CC2)CC,[O-][N+]=1C=2C=CC=CC2CN3C1C(O)CC3,O=C(O)C(N)CC1=CNC=2C=CC=CC21,O=C(O)C(N)CC1=CC=2C=CC=CC2N1,O=C1NCCC2C3=CC(O)=CC=C3NC12,OC=1C=CC=2NC3=C(C2C1)CCNC3O,O=C(N)C(=CC=1C=CC=CC1)NC(=O)C,O=C1NC(OC)C=C1C=2C=CC=CC2N,O=C1NC2=CC=C(O)C=C2C1=CN(C)C,O=CNCC1=CN(OC)C=2C=CC=CC21,O=C1C=CC=C2N1CC3C(=O)NCC2C3,O=C1C(=O)CC2C3=C1NC=C3CCN2C,O=C1NC(C(=O)NC=2C=CC=CC2)CC1,O=C1N=C(NC=2C=CC=CC12)CCCO,O=C1N(C(=O)CC1)N(C=2C=CC=CC2)C,OC=1C=CC=2N=C3N(CC2C1)CCC3O,OC=1C=CC2=C(N=C3N(C2)CCC3O)C1,O=C1C(Cl)C(O)(C)CCC1C(C)C 301,301,301,301,301,301,301,301,301,301,301,301,301,301,301,301,301,301,301,301,301,301,301 0.5273532178734671,0.5336138534696705,1.0,0.49467841963085535,0.4825260528916823,0.534754396633482,0.46646780551659334,0.4895819874050194,0.47875128723724325,0.49620163939202744,0.4424590622707408,0.4397669206445938,0.4335929069717609,0.413362747219831,0.4124323202265037,0.4308012670201533,0.40958798074120384,0.41331312412332394,0.3926710003194124,0.36076693809220384,0.36618126103834714,0.36595140119619807,0.34804379430798466 1.0 InChI=1S/C15H20N2O2/c1-10(2)8-12-14(18)17-13(15(19)16-12)9-11-6-4-3-5-7-11/h3-7,10,12-13H,8-9H2,1-2H3,(H,16,19)(H,17,18) CCMSLIB00000211289 Carboxylic acids and derivatives CC(C)CC1C(=O)NC(C(=O)N1)CC2=CC=CC=C2 564 1.0 1.0,1.0,0.9790912135647286,0.9623381987886368,0.8971815858385315,0.8498126841591364,0.8403236253709128,0.8156460812088485,0.8147205596747661,0.7913561989724865,0.7897928709990305,0.7807306622960676,0.7785352650858113,0.777844752729682,0.7699825030994732,0.763991575028768,0.7572560524540893,0.7506210764522,0.7332450751955737,0.732780317081625,0.7315726128471606,0.7194489721974355,0.7149471264676436,0.7103725707799838,0.7063584675764472,0.6765481797974203,0.6762998750439709,0.6468038975107263,0.6462994773650879,0.6451742878039208,0.6258695122700338,0.6146234043307055,0.6070584229044772,0.6033489075393682,0.5890838125264446,0.5800631651622282,0.576325033479421,0.5745049155583168,0.5729599198084308,0.570156383999376,0.5672435979603601,0.5579347623475599,0.544979195496888,0.5170870039823194,0.513237511354976,0.4585646883993292,0.4212729628136382,0.4133329596105678,0.3959368361009926,0.3680337462587308,0.3467949535347485,0.2730352958944801 InChI=1S/C14H16N2O3/c17-11-6-7-16-12(11)13(18)15-10(14(16)19)8-9-4-2-1-3-5-9/h1-5,10-12,17H,6-8H2,(H,15,18),InChI=1S/C14H16N2O3/c17-10-7-12-13(18)15-11(14(19)16(12)8-10)6-9-4-2-1-3-5-9/h1-5,10-12,17H,6-8H2,(H,15,18),InChI=1S/C14H16N2O3/c17-12-7-6-11-13(18)15-10(14(19)16(11)12)8-9-4-2-1-3-5-9/h1-5,10-12,17H,6-8H2,(H,15,18),InChI=1S/C14H16N2O3/c17-12-11(9-10-5-2-1-3-6-10)15-13(18)14(19)7-4-8-16(12)14/h1-3,5-6,11,19H,4,7-9H2,(H,15,18),InChI=1S/C14H16N2O3/c1-10(17)15-7-6-12-9-19-14(18)16(12)13-5-3-2-4-11(13)8-15/h2-5,12H,6-9H2,1H3,InChI=1S/C14H16N2O3/c1-9(17)11-4-3-5-12(6-11)15-13-7-14(19)16(8-13)10(2)18/h3-7,9,15,17H,8H2,1-2H3,InChI=1S/C14H16N2O3/c1-3-19-13(17)11-9(2)15-14(18)16-12(11)10-7-5-4-6-8-10/h4-8,12H,3H2,1-2H3,(H2,15,16,18),InChI=1S/C14H16N2O3/c1-15-11-7-16(8-12(11)19-9-13(15)17)14(18)10-5-3-2-4-6-10/h2-6,11-12H,7-9H2,1H3,InChI=1S/C14H16N2O3/c17-12-11-7-4-8-16(11)13(18)14(19,15-12)9-10-5-2-1-3-6-10/h1-3,5-6,11,19H,4,7-9H2,(H,15,17),InChI=1S/C14H16N2O3/c1-10(2)9-16-12-6-4-3-5-11(12)13(18)15(7-8-17)14(16)19/h3-6,17H,1,7-9H2,2H3,InChI=1S/C14H16N2O3/c17-13(16-9-14(18)19)7-3-4-10-8-15-12-6-2-1-5-11(10)12/h1-2,5-6,8,15H,3-4,7,9H2,(H,16,17)(H,18,19),InChI=1S/C11H20N2O3S/c14-7-6-13-5-1-4-12-10(15)2-8-17-9-3-11(13)16/h14H,1-9H2,(H,12,15),InChI=1S/C14H16N2O3/c17-13(5-6-14(18)19)15-8-7-10-9-16-12-4-2-1-3-11(10)12/h1-4,9,16H,5-8H2,(H,15,17)(H,18,19),InChI=1S/C14H16N2O3/c1-9(17)16-13(14(18)19-2)7-10-8-15-12-6-4-3-5-11(10)12/h3-6,8,13,15H,7H2,1-2H3,(H,16,17),InChI=1S/C14H16N2O3/c1-9(17)16-8-10-7-12(16)14(18)15(2)11-5-3-4-6-13(11)19-10/h3-6,10,12H,7-8H2,1-2H3,InChI=1S/C14H16N2O3/c1-8(2)15-13(18)11-12(17)9-6-4-5-7-10(9)16(3)14(11)19/h4-8,17H,1-3H3,(H,15,18),InChI=1S/C14H16N2O3/c1-9(17)16-7-11-13(8-16)19-12-6-4-3-5-10(12)14(18)15(11)2/h3-6,11,13H,7-8H2,1-2H3,InChI=1S/C14H16N2O3/c1-19-8-2-3-11-10(6-8)9-4-5-15-12(7-13(17)18)14(9)16-11/h2-3,6,12,15-16H,4-5,7H2,1H3,(H,17,18),InChI=1S/C14H16N2O3/c1-9(2)16-14(18)11-7-5-4-6-10(11)12(15-16)8-13(17)19-3/h4-7,9H,8H2,1-3H3,InChI=1S/C14H16N2O3/c1-18-11-2-3-13-12(8-11)10(9-15-13)4-5-16-6-7-19-14(16)17/h2-3,8-9,15H,4-7H2,1H3,InChI=1S/C14H16N2O3/c1-8(15-9(2)17)7-11-10-5-3-4-6-12(10)16-13(11)14(18)19/h3-6,8,16H,7H2,1-2H3,(H,15,17)(H,18,19),InChI=1S/C14H16N2O3/c1-9(14(18)19-3)15-13(17)11-8-16(2)12-7-5-4-6-10(11)12/h4-9H,1-3H3,(H,15,17),InChI=1S/C14H16N2O3/c17-13(15-8-3-6-14(18)19)10-16-9-7-11-4-1-2-5-12(11)16/h1-2,4-5,7,9H,3,6,8,10H2,(H,15,17)(H,18,19),InChI=1S/C14H16N2O3/c1-3-14(4-2)11(17)15-13(19)16(12(14)18)10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3,(H,15,17,19),InChI=1S/C14H16N2O3/c1-9(14(18)19-3)15-13(17)11-4-5-12-10(8-11)6-7-16(12)2/h4-9H,1-3H3,(H,15,17),InChI=1S/C14H16N2O3/c1-9(14(18)19-3)15-13(17)11-5-4-6-12-10(11)7-8-16(12)2/h4-9H,1-3H3,(H,15,17),InChI=1S/C14H16N2O3/c1-9(14(18)19-3)15-13(17)11-5-4-10-6-7-16(2)12(10)8-11/h4-9H,1-3H3,(H,15,17),InChI=1S/C14H16N2O3/c15-14(9-17-10-14)7-11-6-13(19-16-11)8-18-12-4-2-1-3-5-12/h1-6H,7-10,15H2,InChI=1S/C14H16N2O3/c1-9(17)13-11(14(18)16(2)3)12(15-19-13)10-7-5-4-6-8-10/h4-9,17H,1-3H3,InChI=1S/C14H16N2O3/c1-10(2)14(18)19-8-7-16-9-15-12-6-4-3-5-11(12)13(16)17/h3-6,9-10H,7-8H2,1-2H3,InChI=1S/C14H16N2O3/c1-14-5-6-15-13(18)12(14)16(8-17)11-4-3-9(19-2)7-10(11)14/h3-4,7-8,12H,5-6H2,1-2H3,(H,15,18),InChI=1S/C14H16N2O3/c1-9(17)15-6-5-11-8-16-14-4-3-12(7-13(11)14)19-10(2)18/h3-4,7-8,16H,5-6H2,1-2H3,(H,15,17),InChI=1S/C19H16O/c20-19-17(13-15-7-3-1-4-8-15)11-12-18(19)14-16-9-5-2-6-10-16/h1-10,13-14H,11-12H2,InChI=1S/C14H16N2O3/c1-8(2)16-6-5-12-11(13(16)17)7-10(9(3)15-12)14(18)19-4/h5-8H,1-4H3,InChI=1S/C11H20N2O3S/c1-17-7-6-9(10(14)15)13-11(16)12-8-4-2-3-5-8/h8-9H,2-7H2,1H3,(H,14,15)(H2,12,13,16),InChI=1S/C14H16N2O3/c17-10-5-3-9(4-6-10)8-11-14(19)16-7-1-2-12(16)13(18)15-11/h3-6,11-12,17H,1-2,7-8H2,(H,15,18),InChI=1S/C14H16N2O3/c1-16-12(18)5-8-13-7-4-10(9-15)19-14(13,16)6-2-3-11(13)17/h4H,2-3,5-8H2,1H3,InChI=1S/C14H16N2O3/c1-16-6-4-9-7-11-13(19-8-18-11)14(17-2)12(9)10(16)3-5-15/h7,10H,3-4,6,8H2,1-2H3,InChI=1S/C14H16N2O3/c17-13-14(18,9-5-1-3-7-11(9)15-13)10-6-2-4-8-12(10)16-19/h1,3,5,7,10,18-19H,2,4,6,8H2,(H,15,17),InChI=1S/C14H16N2O3/c1-18-13-9-16(6-7-19-10-13)14(17)12-4-2-11(8-15)3-5-12/h2-5,13H,6-7,9-10H2,1H3,InChI=1S/C14H16N2O3/c1-14(2,3)19-13(18)16-11(8-17)7-9-6-10(15)4-5-12(9)16/h4-8H,15H2,1-3H3,InChI=1S/C14H16N2O3/c17-14(18)10-1-2-12-11(8-15-13(12)7-10)9-16-3-5-19-6-4-16/h1-2,7-8,15H,3-6,9H2,(H,17,18),InChI=1S/C14H16N2O3/c1-14(2,3)19-13(18)16-11-6-4-5-9-7-10(8-17)15-12(9)11/h4-8,15H,1-3H3,(H,16,18),InChI=1S/C14H16N2O3/c1-8(2)15-12(17)7-10-13(18)9-5-3-4-6-11(9)16-14(10)19/h3-6,8H,7H2,1-2H3,(H,15,17)(H2,16,18,19),InChI=1S/C14H16N2O3/c1-14-7-9(8-5-3-4-6-10(8)19-2)11(12(17)15-14)13(18)16-14/h3-6,9,11H,7H2,1-2H3,(H,15,17)(H,16,18),InChI=1S/C12H15F3N2O/c1-7-11(9-3-4-10(18)5-9)8(2)17(16-7)6-12(13,14)15/h3-4,9-10,18H,5-6H2,1-2H3,InChI=1S/C14H16N2O3/c1-9(2)7-16-8-15-11-6-13(19-4)12(18-3)5-10(11)14(16)17/h5-6,8H,1,7H2,2-4H3,InChI=1S/C14H16N2O3/c1-9-7-10(2)16(15-9)14(17)11-5-6-12(18-3)13(8-11)19-4/h5-8H,1-4H3,InChI=1S/C14H16N2O3/c1-4-5-6-16-9-15-11-8-13(19-3)12(18-2)7-10(11)14(16)17/h4-5,7-9H,6H2,1-3H3,InChI=1S/C19H16O/c1-2-14-20-19(13-12-16-8-4-3-5-9-16)15-17-10-6-7-11-18(17)19/h2-11H,1,14-15H2,InChI=1S/C14H16N2O3/c1-18-12-7-10-4-6-16(14(17)3-5-15)9-11(10)8-13(12)19-2/h7-8H,3-4,6,9H2,1-2H3,InChI=1S/C12H21O4P/c1-12(2)8-5-6-9(10(12)7-8)11(13)17(14,15-3)16-4/h6,8,10-11,13H,5,7H2,1-4H3 260.116092372,260.116092372,260.116092372,260.116092372,260.116092372,260.116092372,260.116092372,260.116092372,260.116092372,260.116092372,260.116092372,260.1194635,260.116092372,260.116092372,260.116092372,260.116092372,260.116092372,260.116092372,260.116092372,260.116092372,260.116092372,260.116092372,260.116092372,260.116092372,260.116092372,260.116092372,260.116092372,260.116092372,260.116092372,260.116092372,260.116092372,260.116092372,260.120115132,260.116092372,260.1194635,260.116092372,260.116092372,260.116092372,260.116092372,260.116092372,260.116092372,260.116092372,260.116092372,260.116092372,260.116092372,260.11364776,260.116092372,260.116092372,260.116092372,260.120115132,260.116092372,260.117745782 CNP0209345,CNP0228223,CNP0427340,CNP0206829,CNP0007225,CNP0230047,CNP0030777,CNP0004170,CNP0435163,CNP0207915,CNP0392276,CNP0257217,CNP0314489,CNP0071002,CNP0014820,CNP0345938,CNP0016107,CNP0274959,CNP0399999,CNP0363395,CNP0360934,CNP0270702,CNP0396898,CNP0071236,CNP0397970,CNP0398181,CNP0273154,CNP0015274,CNP0017307,CNP0396702,CNP0002062,CNP0269818,CNP0028599,CNP0397845,CNP0390129,CNP0320469,CNP0239006,CNP0121849,CNP0076421,CNP0070212,CNP0311350,CNP0397315,CNP0273871,CNP0422630,CNP0398626,CNP0010529,CNP0118004,CNP0287215,CNP0395894,CNP0205012,CNP0385298,CNP0025951 C14H16N2O3,C14H16N2O3,C14H16N2O3,C14H16N2O3,C14H16N2O3,C14H16N2O3,C14H16N2O3,C14H16N2O3,C14H16N2O3,C14H16N2O3,C14H16N2O3,C11H20N2O3S,C14H16N2O3,C14H16N2O3,C14H16N2O3,C14H16N2O3,C14H16N2O3,C14H16N2O3,C14H16N2O3,C14H16N2O3,C14H16N2O3,C14H16N2O3,C14H16N2O3,C14H16N2O3,C14H16N2O3,C14H16N2O3,C14H16N2O3,C14H16N2O3,C14H16N2O3,C14H16N2O3,C14H16N2O3,C14H16N2O3,C19H16O,C14H16N2O3,C11H20N2O3S,C14H16N2O3,C14H16N2O3,C14H16N2O3,C14H16N2O3,C14H16N2O3,C14H16N2O3,C14H16N2O3,C14H16N2O3,C14H16N2O3,C14H16N2O3,C12H15F3N2O,C14H16N2O3,C14H16N2O3,C14H16N2O3,C19H16O,C14H16N2O3,C12H21O4P nan,nan,nan,nan,nan,nan,nan,nan,Carboxylic acids and derivatives,nan,nan,nan,nan,nan,nan,Quinolines and derivatives,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Phenol ethers,nan,nan,nan,Carboxylic acids and derivatives,Benzene and substituted derivatives,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan O=C1NC(C(=O)N2CCC(O)C12)CC=3C=CC=CC3,O=C1NC(C(=O)N2CC(O)CC12)CC=3C=CC=CC3,O=C1NC(C(=O)N2C(O)CCC12)CC=3C=CC=CC3,O=C1NC(C(=O)N2CCCC12O)CC=3C=CC=CC3,O=C1OCC2N1C=3C=CC=CC3CN(C(=O)C)CC2,O=C1C=C(NC2=CC=CC(=C2)C(O)C)CN1C(=O)C,O=C(OCC)C1=C(NC(=O)NC1C=2C=CC=CC2)C,O=C(C=1C=CC=CC1)N2CC3OCC(=O)N(C)C3C2,O=C1NC(O)(C(=O)N2CCCC12)CC=3C=CC=CC3,O=C1C=2C=CC=CC2N(C(=O)N1CCO)CC(=C)C,O=C(O)CNC(=O)CCCC1=CNC=2C=CC=CC21,O=C1NCCCN(C(=O)CCSCC1)CCO,O=C(O)CCC(=O)NCCC1=CNC=2C=CC=CC21,O=C(OC)C(NC(=O)C)CC1=CNC=2C=CC=CC21,O=C(N1CC2OC=3C=CC=CC3N(C(=O)C1C2)C)C,O=C(NC(C)C)C=1C(=O)N(C=2C=CC=CC2C1O)C,O=C1C=2C=CC=CC2OC3CN(C(=O)C)CC3N1C,O=C(O)CC1NCCC=2C=3C=C(OC)C=CC3NC21,O=C(OC)CC1=NN(C(=O)C=2C=CC=CC21)C(C)C,O=C1OCCN1CCC2=CNC=3C=CC(OC)=CC32,O=C(O)C=1NC=2C=CC=CC2C1CC(NC(=O)C)C,O=C(OC)C(NC(=O)C1=CN(C=2C=CC=CC12)C)C,O=C(O)CCCNC(=O)CN1C=CC=2C=CC=CC21,O=C1NC(=O)C(C(=O)N1C=2C=CC=CC2)(CC)CC,O=C(OC)C(NC(=O)C=1C=CC2=C(C=CN2C)C1)C,O=C(OC)C(NC(=O)C1=CC=CC2=C1C=CN2C)C,O=C(OC)C(NC(=O)C=1C=CC=2C=CN(C2C1)C)C,N=1OC(=CC1CC2(N)COC2)COC=3C=CC=CC3,O=C(C=1C(=NOC1C(O)C)C=2C=CC=CC2)N(C)C,O=C(OCCN1C=NC=2C=CC=CC2C1=O)C(C)C,O=CN1C2=CC=C(OC)C=C2C3(C)CCNC(=O)C13,O=C(OC=1C=CC=2NC=C(C2C1)CCNC(=O)C)C,O=C1C(=CC=2C=CC=CC2)CCC1=CC=3C=CC=CC3,O=C(OC)C1=CC2=C(N=C1C)C=CN(C2=O)C(C)C,O=C(NC(C(=O)O)CCSC)NC1CCCC1,O=C1NC(C(=O)N2CCCC12)CC3=CC=C(O)C=C3,N#CC=1OC23N(C(=O)CCC3(C(=O)CCC2)CC1)C,N#CCC1C2=C(OC)C=3OCOC3C=C2CCN1C,O=C1NC=2C=CC=CC2C1(O)C3C(=NO)CCCC3,N#CC1=CC=C(C=C1)C(=O)N2CCOCC(OC)C2,O=CC1=CC=2C=C(N)C=CC2N1C(=O)OC(C)(C)C,O=C(O)C=1C=CC2=C(C1)NC=C2CN3CCOCC3,O=CC1=CC=2C=CC=C(NC(=O)OC(C)(C)C)C2N1,O=C1NC=2C=CC=CC2C(O)=C1CC(=O)NC(C)C,O=C1NC2(NC(=O)C1C(C=3C=CC=CC3OC)C2)C,FC(F)(F)CN1N=C(C(=C1C)C2C=CC(O)C2)C,O=C1C=2C=C(OC)C(OC)=CC2N=CN1CC(=C)C,O=C(C1=CC=C(OC)C(OC)=C1)N2N=C(C=C2C)C,O=C1C=2C=C(OC)C(OC)=CC2N=CN1CC=CC,C(#CC1(OCC=C)C=2C=CC=CC2C1)C=3C=CC=CC3,N#CCC(=O)N1CC2=CC(OC)=C(OC)C=C2CC1,O=P(OC)(OC)C(O)C1=CCC2CC1C2(C)C 385,385,385,385,385,385,385,385,385,385,385,385,385,385,385,385,385,385,385,385,385,385,385,385,385,385,385,385,385,385,385,385,385,385,385,385,385,385,385,385,385,385,385,385,385,385,385,385,385,385,385,385 0.9870322234135557,1.0,0.9748854765938417,0.9595792896410854,0.43143206782635085,0.41820834503311943,0.4222066634364879,0.41586636499799207,0.9511778115675956,0.39589791255188284,0.4263559667321036,0.40950054648225975,0.4421871060161683,0.4393463774653243,0.4027956634335819,0.39290232951796006,0.40230274451551845,0.3986373020587231,0.3862916131924607,0.39103361561926575,0.4054533679750766,0.3905811912576765,0.38780794698072263,0.395122196996853,0.3827194023186762,0.38094723466417085,0.3819495323471913,0.36952320788898935,0.36472167946746314,0.3639037400814142,0.40342371079110523,0.3779117291355852,0.3567660962261088,0.35733373572239613,0.3668630411246529,0.9064626320414422,0.35358006837396083,0.3593817919352819,0.35567047077112196,0.354855681576791,0.3482342923665622,0.3485333363319273,0.34378750738530567,0.3458135332374809,0.38418268119756804,0.32456538922358413,0.3155676832094817,0.31218646028357444,0.3095446864621925,0.30941384810127764,0.31098277163313737,0.2794077031919353 1.0,0.9712638802102628,0.9546269730664824,0.8823471296133273,0.8823471296133273,0.8507544959023026,0.8500755817142474,0.8487937245023386,0.8070236631807247,0.7519640980955826,0.7412389170515558,0.7217560846555489,0.7176245515105324,0.6323656727081672,0.6282008407239371,0.6093079349278699,0.5917964097710138,0.5729862199584009,0.5540230867015384,0.5429525993409646,0.539372592315883,0.5183813767729873,0.4848226774241798,0.3857766204885956,0.0374670822428756 InChI=1S/C15H20N2O3/c1-10(2)8-13-14(18)17(15(19)16-13)9-11-4-6-12(20-3)7-5-11/h4-7,10,13H,8-9H2,1-3H3,(H,16,19),InChI=1S/C15H20N2O3/c1-10(2)13-14(18)17(15(19)16-13)9-8-11-4-6-12(20-3)7-5-11/h4-7,10,13H,8-9H2,1-3H3,(H,16,19),InChI=1S/C15H20N2O3/c1-16-8-13-14(9-16)20-10-15(18)17(13)7-11-3-5-12(19-2)6-4-11/h3-6,13-14H,7-10H2,1-2H3,InChI=1S/C15H20N2O3/c1-9(2)7-12-14(19)17-13(15(20)16-12)8-10-3-5-11(18)6-4-10/h3-6,9,12-13,18H,7-8H2,1-2H3,(H,16,20)(H,17,19),InChI=1S/C15H20N2O3/c1-3-9(2)13-15(20)16-12(14(19)17-13)8-10-4-6-11(18)7-5-10/h4-7,9,12-13,18H,3,8H2,1-2H3,(H,16,20)(H,17,19),InChI=1S/C15H20N2O3/c1-3-16-7-6-12-10-20-15(18)17(12)14-5-4-13(19-2)8-11(14)9-16/h4-5,8,12H,3,6-7,9-10H2,1-2H3,InChI=1S/C15H20N2O3/c1-10(18)14(19)9-16-6-11-5-12(8-16)13-3-2-4-15(20)17(13)7-11/h2-4,10-12,18H,5-9H2,1H3,InChI=1S/C15H20N2O3/c1-2-20-15(19)10-16-7-11-6-12(9-16)13-4-3-5-14(18)17(13)8-11/h3-5,11-12H,2,6-10H2,1H3,InChI=1S/C15H20N2O3/c1-16-10-11-9-13(16)15(18)17(7-8-19-2)12-5-3-4-6-14(12)20-11/h3-6,11,13H,7-10H2,1-2H3,InChI=1S/C15H20N2O3/c1-5-20-15(18)14-12(9-17(2)3)11-8-10(19-4)6-7-13(11)16-14/h6-8,16H,5,9H2,1-4H3,InChI=1S/C15H20N2O3/c1-19-15-10-6-8-17(9-7-10)14(15)13(16-20-15)11-4-2-3-5-12(11)18/h2-5,10,13-14,16,18H,6-9H2,1H3,InChI=1S/C15H20N2O3/c1-9(2)7-17-14(15(18)19)12-8-16-13-5-4-10(20-3)6-11(12)13/h4-6,8-9,14,16-17H,7H2,1-3H3,(H,18,19),InChI=1S/C15H20N2O3/c1-16-14(18)13(10-11-6-3-2-4-7-11)17-9-5-8-12(17)15(19)20/h2-4,6-7,12-13H,5,8-10H2,1H3,(H,16,18)(H,19,20),InChI=1S/C15H20N2O3/c1-11-3-2-4-14(16-11)20-13-9-17(7-8-19-10-13)15(18)12-5-6-12/h2-4,12-13H,5-10H2,1H3,InChI=1S/C13H17N5O2/c1-8(2)18-7-9(19)5-11(18)13-16-12(17-20-13)10-6-14-3-4-15-10/h3-4,6,8-9,11,19H,5,7H2,1-2H3/p+1,InChI=1S/C15H20N2O3/c18-15(12-3-1-4-12)17-7-8-19-11-14(10-17)20-13-5-2-6-16-9-13/h2,5-6,9,12,14H,1,3-4,7-8,10-11H2,InChI=1S/C15H20N2O3/c18-15-10-20-14-9-16(7-12-2-1-5-19-12)8-13(14)17(15)6-11-3-4-11/h1-2,5,11,13-14H,3-4,6-10H2,InChI=1S/C15H20N2O3/c1-14(2)10-9(11(18)15(3,4)12(14)19)8-6-5-7-17(8)13(20)16-10/h8H,5-7H2,1-4H3,(H,16,20),InChI=1S/C15H20N2O3/c1-9(2)13(15(19)20)17-14(18)12-7-10-5-3-4-6-11(10)8-16-12/h3-6,9,12-13,16H,7-8H2,1-2H3,(H,17,18)(H,19,20),InChI=1S/C15H20N2O3/c1-10(2)13(14(18)19)16-15(20)17-8-7-11-5-3-4-6-12(11)9-17/h3-6,10,13H,7-9H2,1-2H3,(H,16,20)(H,18,19),InChI=1S/C15H20N2O3/c18-12-7-11(10-5-2-6-16-8-10)13(14(12)19)17-15(20)9-3-1-4-9/h2,5-6,8-9,11-14,18-19H,1,3-4,7H2,(H,17,20),InChI=1S/C15H20N2O3/c1-9(2)16-15(18)11-8-10-12(19-4)6-7-13(20-5)14(10)17(11)3/h6-9H,1-5H3,(H,16,18),InChI=1S/C15H20N2O3/c1-20-14(18)13(11-12-7-3-2-4-8-12)16-15(19)17-9-5-6-10-17/h2-4,7-8,13H,5-6,9-11H2,1H3,(H,16,19),InChI=1S/C20H20O/c1-16(21)17-12-14-20(15-13-17,18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-12H,13-15H2,1H3,InChI=1S/C12H23NO6/c1-11(2,8(16)10(18)19)5-13-9(17)7(15)12(3,4)6-14/h7-8,14-16H,5-6H2,1-4H3,(H,13,17)(H,18,19)/p-1 276.1473925,276.1473925,276.1473925,276.1473925,276.1473925,276.1473925,276.1473925,276.1473925,276.1473925,276.1473925,276.1473925,276.1473925,276.1473925,276.1473925,276.14550123609,276.1473925,276.1473925,276.1473925,276.1473925,276.1473925,276.1473925,276.1473925,276.1473925,276.15141526,276.14526100391004 CNP0168624,CNP0286925,CNP0004572,CNP0131591,CNP0187420,CNP0007334,CNP0283757,CNP0268617,CNP0185350,CNP0168896,CNP0361461,CNP0168108,CNP0342131,CNP0346595,CNP0038671,CNP0177448,CNP0004538,CNP0155692,CNP0233350,CNP0394137,CNP0252426,CNP0399116,CNP0204848,CNP0205907,CNP0108760 C15H20N2O3,C15H20N2O3,C15H20N2O3,C15H20N2O3,C15H20N2O3,C15H20N2O3,C15H20N2O3,C15H20N2O3,C15H20N2O3,C15H20N2O3,C15H20N2O3,C15H20N2O3,C15H20N2O3,C15H20N2O3,C13H18N5O2+,C15H20N2O3,C15H20N2O3,C15H20N2O3,C15H20N2O3,C15H20N2O3,C15H20N2O3,C15H20N2O3,C15H20N2O3,C20H20O,C12H22NO6- nan,nan,nan,nan,nan,Phenol ethers,nan,nan,nan,nan,nan,nan,Carboxylic acids and derivatives,nan,nan,nan,nan,nan,Carboxylic acids and derivatives,nan,Pyridines and derivatives,nan,nan,nan,nan O=C1NC(C(=O)N1CC2=CC=C(OC)C=C2)CC(C)C,O=C1NC(C(=O)N1CCC2=CC=C(OC)C=C2)C(C)C,O=C1N(CC2=CC=C(OC)C=C2)C3CN(C)CC3OC1,OC1=CC=C(C=C1)CC2N=C(O)C(N=C2O)CC(C)C,O=C1NC(C(=O)NC1CC2=CC=C(O)C=C2)C(C)CC,O=C1OCC2N1C3=CC=C(OC)C=C3CN(CC)CC2,O=C1C=CC=C2N1CC3CN(CC(=O)C(O)C)CC2C3,O=C(OCC)CN1CC2C3=CC=CC(=O)N3CC(C1)C2,O=C1N(C=2C=CC=CC2OC3CN(C)C1C3)CCOC,O=C(OCC)C=1NC=2C=CC(OC)=CC2C1CN(C)C,OC=1C=CC=CC1C2NOC3(OC)C4CCN(CC4)C23,O=C(O)C(NCC(C)C)C1=CNC=2C=CC(OC)=CC21,O=C(O)C1N(CCC1)C(C(=O)NC)CC=2C=CC=CC2,O=C(N1CCOCC(OC=2N=C(C=CC2)C)C1)C3CC3,OC1CC(C2=NC(=NO2)C=3N=CC=NC3)[NH+](C1)C(C)C,O=C(N1CCOCC(OC=2C=NC=CC2)C1)C3CCC3,O=C1N(CC2CC2)C3CN(CC=4OC=CC4)CC3OC1,O=C1NC2=C(C(=O)C(C(=O)C2(C)C)(C)C)C3N1CCC3,O=C(O)C(NC(=O)C1NCC=2C=CC=CC2C1)C(C)C,O=C(O)C(NC(=O)N1CC=2C=CC=CC2CC1)C(C)C,O=C(NC1C(O)C(O)CC1C=2C=NC=CC2)C3CCC3,O=C(NC(C)C)C1=CC=2C(OC)=CC=C(OC)C2N1C,O=C(OC)C(NC(=O)N1CCCC1)CC=2C=CC=CC2,O=C(C1=CCC(C=2C=CC=CC2)(C=3C=CC=CC3)CC1)C,O=C([O-])C(O)C(C)(C)CNC(=O)C(O)C(C)(C)CO 430,430,430,430,430,430,430,430,430,430,430,430,430,430,430,430,430,430,430,430,430,430,430,430,430 0.490946265673418,0.5010874413210796,0.4724452265553531,1.0,1.0,0.4441195149724013,0.45484066758065517,0.4538110302277683,0.4295662537860516,0.41706931662128893,0.42268902209298187,0.41706303256883387,0.4690731975053035,0.38567584073350275,0.3818502839347364,0.37930754281349655,0.3778511417340352,0.3715554968670659,0.4377348809374867,0.3814828328056746,0.42177864569274875,0.36175588654264723,0.4011234392524038,0.32846060590103243,0.24959863952573383 1.0 InChI=1S/C14H18N2O3/c17-13(11-7-4-8-15-11)16-12(14(18)19)9-10-5-2-1-3-6-10/h1-3,5-6,11-12,15H,4,7-9H2,(H,16,17)(H,18,19) CCMSLIB00000852168 Carboxylic acids and derivatives OC(=O)C(CC1=CC=CC=C1)NC(=O)C2CCCN2 441 1.0 1.0,0.900013529803137,0.833176597543729,0.8021101230619105,0.7833518894132846,0.7833518894132846 InChI=1S/C11H20N2O2/c1-8(2)7-9-11(15)12-6-4-3-5-10(14)13-9/h8-9H,3-7H2,1-2H3,(H,12,15)(H,13,14),InChI=1S/C11H20N2O2/c1-5-8(4)9-10(14)13(6-7(2)3)11(15)12-9/h7-9H,5-6H2,1-4H3,(H,12,15),InChI=1S/C11H20N2O2/c14-11(15)13-8-4-10(5-9-13)12-6-2-1-3-7-12/h10H,1-9H2,(H,14,15),InChI=1S/C11H20N2O2/c1-6(2)5-8-10(14)13-9(7(3)4)11(15)12-8/h6-9H,5H2,1-4H3,(H,12,15)(H,13,14),InChI=1S/C11H20N2O2/c1-6(2)7-9(14)13-8(10(15)12-7)11(3,4)5/h6-8H,1-5H3,(H,12,15)(H,13,14),InChI=1S/C11H20N2O2/c1-5-7(4)9-11(15)12-8(6(2)3)10(14)13-9/h6-9H,5H2,1-4H3,(H,12,15)(H,13,14) 212.15247788,212.15247788,212.15247788,212.15247788,212.15247788,212.15247788 CNP0431172,CNP0401878,CNP0036364,CNP0105788,CNP0314090,CNP0320790 C11H20N2O2,C11H20N2O2,C11H20N2O2,C11H20N2O2,C11H20N2O2,C11H20N2O2 nan,nan,nan,nan,nan,nan O=C1NC(C(=O)NCCCC1)CC(C)C,O=C1NC(C(=O)N1CC(C)C)C(C)CC,O=C(O)N1CCC(N2CCCCC2)CC1,O=C1NC(C(=O)NC1CC(C)C)C(C)C,OC1=NC(C(O)=NC1C(C)C)C(C)(C)C,O=C1NC(C(=O)NC1C(C)C)C(C)CC 495,495,495,495,495,495 0.9848955845847214,1.0,0.8169381751458957,0.9186244271562239,0.867348827305074,0.9105986107881638 1.0,0.955544068493712,0.9552119643304812,0.9274397303775016,0.9110279324659956,0.8922773354594694,0.8341586544734,0.7752870025783878,0.773182380317455,0.7545016588221632,0.7475280278442991,0.7297123484362679,0.6826258041941984,0.6471462784433117,0.6238289626030689,0.591692420925411,0.5779138230560135,0.5551482514810556,0.5449768512149434,0.5332288439412599,0.5197640336599814,0.516568677515084,0.4771678170023731,0.4739189012746406,0.4735627048841275,0.4451516542780325,0.4224098723390808,0.416000993081704,0.3833240367452838,0.3167198397919403,0.2864356404486654,0.2864349614285224,0.2864330079807684,0.0869261215016854 InChI=1S/C14H18N2O2/c17-14(18)9-4-10-15-13-8-3-6-11-5-1-2-7-12(11)16-13/h1-2,5,7H,3-4,6,8-10H2,(H,15,16)(H,17,18),InChI=1S/C14H18N2O2/c1-14(2)9-10-5-3-4-6-11(10)13(16-14)15-8-7-12(17)18/h3-6H,7-9H2,1-2H3,(H,15,16)(H,17,18),InChI=1S/C14H18N2O2/c1-9(13(17)18)15-12-11-7-5-4-6-10(11)8-14(2,3)16-12/h4-7,9H,8H2,1-3H3,(H,15,16)(H,17,18),InChI=1S/C14H18N2O2/c1-10-3-4-11-8-15(2)6-5-12-9-18-14(17)16(12)13(11)7-10/h3-4,7,12H,5-6,8-9H2,1-2H3,InChI=1S/C14H18N2O2/c1-15-12-8-16(7-11-5-3-2-4-6-11)9-13(12)18-10-14(15)17/h2-6,12-13H,7-10H2,1H3,InChI=1S/C14H18N2O2/c1-10(17)15-9-14-13-6-4-3-5-12(13)7-8-16(14)11(2)18/h3-6,14H,7-9H2,1-2H3,(H,15,17),InChI=1S/C14H18N2O2/c1-16(2)13(14(17)18-3)8-10-9-15-12-7-5-4-6-11(10)12/h4-7,9,13,15H,8H2,1-3H3,InChI=1S/C14H18N2O2/c17-12-4-5-15-7-9-6-10(14(12)15)8-16-11(9)2-1-3-13(16)18/h1-3,9-10,12,14,17H,4-8H2,InChI=1S/C14H18N2O2/c1-9-5-6-12-10(7-9)11(8-16(2)3)13(15-12)14(17)18-4/h5-7,15H,8H2,1-4H3,InChI=1S/C14H18N2O2/c1-9(2)12-14(18)15-11(13(17)16-12)8-10-6-4-3-5-7-10/h3-7,9,11-12H,8H2,1-2H3,(H,15,18)(H,16,17),InChI=1S/C14H18N2O2/c1-3-4-14(17)16-10-9-13(15-16)11-5-7-12(18-2)8-6-11/h5-8H,3-4,9-10H2,1-2H3,InChI=1S/C14H18N2O2/c1-4-15(2)13-9-12(17)10-7-5-6-8-11(10)14(18)16(13)3/h5-9,14,18H,4H2,1-3H3,InChI=1S/C14H18N2O2/c1-14-6-7-15-13(17)12(14)16(2)11-5-4-9(18-3)8-10(11)14/h4-5,8,12H,6-7H2,1-3H3,(H,15,17),InChI=1S/C14H18N2O2/c1-16(2,3)13(14(17)18)8-10-9-15-12-7-5-4-6-11(10)12/h4-7,9,13H,8H2,1-3H3,(H,17,18),InChI=1S/C14H18N2O2/c1-16(2)14(17)13(18-3)8-10-9-15-12-7-5-4-6-11(10)12/h4-7,9,13,15H,8H2,1-3H3,InChI=1S/C14H18N2O2/c1-10(2)15-13(17)9-16-8-7-11-5-4-6-12(18-3)14(11)16/h4-8,10H,9H2,1-3H3,(H,15,17),InChI=1S/C14H18N2O2/c1-10(17)15-7-6-12-8-11-4-5-13(18-3)9-14(11)16(12)2/h4-5,8-9H,6-7H2,1-3H3,(H,15,17),InChI=1S/C14H18N2O2/c1-9(2)7-13(18)15-12-8-11(17)14(4)6-5-10(3)16(12)14/h5-8,10H,1-4H3,(H,15,18),InChI=1S/C14H18N2O2/c1-9(2)15-8-11-6-10-7-12(18-3)4-5-13(10)16-14(11)17/h4-7,9,15H,8H2,1-3H3,(H,16,17),InChI=1S/C14H18N2O2/c1-3-14(17)15-7-6-10-9-16-13-5-4-11(18-2)8-12(10)13/h4-5,8-9,16H,3,6-7H2,1-2H3,(H,15,17),InChI=1S/C14H18N2O2/c1-16-9-7-11-12(5-3-6-13(11)16)14(17)15-8-4-10-18-2/h3,5-7,9H,4,8,10H2,1-2H3,(H,15,17),InChI=1S/C14H18N2O2/c1-8-14-9(4-5-15-8)10-6-12(17-2)13(18-3)7-11(10)16-14/h6-8,15-16H,4-5H2,1-3H3,InChI=1S/C14H18N2O2/c1-2-3-4-9-12-14(18)15-11-8-6-5-7-10(11)13(17)16-12/h5-8,12H,2-4,9H2,1H3,(H,15,18)(H,16,17),InChI=1S/C14H18N2O2/c1-12(17)15-10-5-11-16-14(18)9-8-13-6-3-2-4-7-13/h2-4,6-9H,5,10-11H2,1H3,(H,15,17)(H,16,18),InChI=1S/C14H18N2O2/c17-11-3-7-13(5-1-9-15(11)13)14-6-2-10-16(14)12(18)4-8-14/h3,7H,1-2,4-6,8-10H2,InChI=1S/C14H18N2O2/c1-10-12-9-14(18-3)13(17-2)8-11(12)4-6-16(10)7-5-15/h8-10H,4,6-7H2,1-3H3,InChI=1S/C14H18N2O2/c1-13-6-15-8-14(2,12(13)17)9-16(7-13)11(15)10-4-3-5-18-10/h3-5,11H,6-9H2,1-2H3,InChI=1S/C14H18N2O2/c1-4-12-11-7-18-13(8(2)3)5-9(11)10(6-15)14(17)16-12/h8,13H,4-5,7H2,1-3H3,(H,16,17),InChI=1S/C14H18N2O2/c1-13(2)9-14(7-8-18-13)15-11-6-4-3-5-10(11)12(17)16-14/h3-6,15H,7-9H2,1-2H3,(H,16,17),InChI=1S/C12H15N5O/c1-13-10-5-4-8(7-15-10)11-16-12(18-17-11)9-3-2-6-14-9/h4-5,7,9,14H,2-3,6H2,1H3,(H,13,15)/p+1,InChI=1S/C12H15N5O/c1-17-7-9(13)5-10(17)12-15-11(16-18-12)8-3-2-4-14-6-8/h2-4,6,9-10H,5,7,13H2,1H3/p+1,InChI=1S/C12H15N5O/c1-17-7-9(13)6-10(17)12-15-11(16-18-12)8-2-4-14-5-3-8/h2-5,9-10H,6-7,13H2,1H3/p+1,InChI=1S/C12H15N5O/c1-17-7-8(13)6-10(17)12-15-11(16-18-12)9-4-2-3-5-14-9/h2-5,8,10H,6-7,13H2,1H3/p+1,InChI=1S/C10H14N8/c1-17(2)9-13-7(5-11-15-9)8-6-12-16-10(14-8)18(3)4/h5-6H,1-4H3 246.136827816,246.136827816,246.136827816,246.136827816,246.136827816,246.136827816,246.136827816,246.136827816,246.136827816,246.136827816,246.136827816,246.136827816,246.136827816,246.136827816,246.136827816,246.136827816,246.136827816,246.136827816,246.136827816,246.136827816,246.136827816,246.136827816,246.136827816,246.136827816,246.136827816,246.136827816,246.136827816,246.136827816,246.136827816,246.13493655209,246.13493655209,246.13493655209,246.13493655209,246.134142448 CNP0223899,CNP0371467,CNP0374367,CNP0186932,CNP0093131,CNP0281166,CNP0159986,CNP0283036,CNP0370380,CNP0311162,CNP0040126,CNP0380467,CNP0000190,CNP0180835,CNP0341346,CNP0294576,CNP0245635,CNP0157013,CNP0380274,CNP0362105,CNP0280103,CNP0192173,CNP0399553,CNP0140227,CNP0166641,CNP0158171,CNP0364998,CNP0294924,CNP0402791,CNP0335121,CNP0031154,CNP0043558,CNP0067386,CNP0049769 C14H18N2O2,C14H18N2O2,C14H18N2O2,C14H18N2O2,C14H18N2O2,C14H18N2O2,C14H18N2O2,C14H18N2O2,C14H18N2O2,C14H18N2O2,C14H18N2O2,C14H18N2O2,C14H18N2O2,C14H18N2O2,C14H18N2O2,C14H18N2O2,C14H18N2O2,C14H18N2O2,C14H18N2O2,C14H18N2O2,C14H18N2O2,C14H18N2O2,C14H18N2O2,C14H18N2O2,C14H18N2O2,C14H18N2O2,C14H18N2O2,C14H18N2O2,C14H18N2O2,C12H16N5O+,C12H16N5O+,C12H16N5O+,C12H16N5O+,C10H14N8 nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Quinolines and derivatives,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Organonitrogen compounds,nan,nan,nan O=C(O)CCCN=C1NC=2C=CC=CC2CCC1,O=C(O)CCNC1=NC(C)(C)CC=2C=CC=CC12,O=C(O)C(NC1=NC(C)(C)CC=2C=CC=CC12)C,O=C1OCC2N1C3=CC(=CC=C3CN(C)CC2)C,O=C1N(C)C2CN(CC=3C=CC=CC3)CC2OC1,O=C(NCC1C=2C=CC=CC2CCN1C(=O)C)C,O=C(OC)C(N(C)C)CC1=CNC=2C=CC=CC21,O=C1C=CC=C2N1CC3CC2CN4CCC(O)C43,O=C(OC)C=1NC=2C=CC(=CC2C1CN(C)C)C,O=C1NC(C(=O)NC1CC=2C=CC=CC2)C(C)C,O=C(N1N=C(C=2C=CC(OC)=CC2)CC1)CCC,O=C1C=C(N(C)CC)N(C)C(O)C=2C=CC=CC12,O=C1NCCC2(C3=CC(OC)=CC=C3N(C)C12)C,O=C(O)C(CC1=CN=C2C=CC=C[C-]21)[N+](C)(C)C,O=C(N(C)C)C(OC)CC1=CNC=2C=CC=CC21,O=C(NC(C)C)CN1C=CC=2C=CC=C(OC)C21,O=C(NCCC1=CC=2C=CC(OC)=CC2N1C)C,O=C(C=C(C)C)NC1=CC(=O)C2(C=CC(N12)C)C,OC=1N=C2C=CC(OC)=CC2=CC1CNC(C)C,O=C(NCCC1=CNC=2C=CC(OC)=CC21)CC,O=C(NCCCOC)C1=CC=CC2=C1C=CN2C,O(C1=CC=2NC3=C(C2C=C1OC)CCNC3C)C,O=C1NC(C(=O)NC=2C=CC=CC12)CCCCC,O=C(C=CC=1C=CC=CC1)NCCCNC(=O)C,O=C1C=CC2(N1CCC2)C34N(C(=O)CC3)CCC4,N#CCN1CCC2=CC(OC)=C(OC)C=C2C1C,O=C1C2(C)CN3CC1(C)CN(C2)C3C=4OC=CC4,N#CC=1C(=O)NC(=C2C1CC(OC2)C(C)C)CC,O=C1NC2(NC=3C=CC=CC13)CCOC(C)(C)C2,N=1OC(=NC1C=2C=NC(=CC2)NC)C3CCC[NH2+]3,N=1C=CC=C(C1)C2=NOC(=N2)C3CC(N)C[NH+]3C,N=1C=CC(=CC1)C2=NOC(=N2)C3CC(N)C[NH+]3C,N=1OC(=NC1C=2N=CC=CC2)C3CC(N)C[NH+]3C,N1=NC(=NC(=C1)C2=NC(=NN=C2)N(C)C)N(C)C 510,510,510,510,510,510,510,510,510,510,510,510,510,510,510,510,510,510,510,510,510,510,510,510,510,510,510,510,510,510,510,510,510,510 0.4916727127845965,0.47444278283785096,0.4712037940044226,0.4527683172516824,0.45067497028420833,0.4680053103222746,0.4486170842903833,0.42344870591274514,0.4133895787734531,1.0,0.4167263227582718,0.4037070588905375,0.44055680479549514,0.4067494659017646,0.38708363716133054,0.37444429613548863,0.3930012218161332,0.3567800739973956,0.3633008253723582,0.41458317010412826,0.360743002822607,0.3601493453851348,0.3643058134010808,0.36460283432446594,0.3395029371281715,0.34572842646747626,0.3306565572899233,0.3302258023011,0.3307938631756712,0.3033498817684885,0.29615073851502427,0.2963985319331498,0.2956932346165542,0.2461689402291632 1.0,0.9993278326165816,0.9088500956551224,0.8989768910004935,0.8861670545000171 InChI=1S/C12H22N2O2/c1-8(2)13-5-10-11(6-13)16-7-12(15)14(10)9(3)4/h8-11H,5-7H2,1-4H3,InChI=1S/C12H22N2O2/c15-11-7-3-1-5-9-13-12(16)8-4-2-6-10-14-11/h1-10H2,(H,13,16)(H,14,15),InChI=1S/C12H22N2O2/c1-5-8(4)10-12(16)13-9(6-7(2)3)11(15)14-10/h7-10H,5-6H2,1-4H3,(H,13,16)(H,14,15),InChI=1S/C12H22N2O2/c1-7(2)5-9-11(15)14-10(6-8(3)4)12(16)13-9/h7-10H,5-6H2,1-4H3,(H,13,16)(H,14,15),InChI=1S/C12H22N2O2/c1-5-7(3)9-11(15)14-10(8(4)6-2)12(16)13-9/h7-10H,5-6H2,1-4H3,(H,13,16)(H,14,15) 226.168127944,226.168127944,226.168127944,226.168127944,226.168127944 CNP0003770,CNP0085830,CNP0166513,CNP0165802,CNP0278261 C12H22N2O2,C12H22N2O2,C12H22N2O2,C12H22N2O2,C12H22N2O2 nan,nan,nan,nan,nan O=C1N(C(C)C)C2CN(CC2OC1)C(C)C,O=C1NCCCCCC(=O)NCCCCC1,O=C1NC(C(=O)NC1CC(C)C)C(C)CC,O=C1NC(C(=O)NC1CC(C)C)CC(C)C,O=C1NC(C(=O)NC1C(C)CC)C(C)CC 552,552,552,552,552 0.9392590842705627,0.9787702108053871,1.0,0.9955778590462268,0.9898404207390666 1.0,0.910262209684493,0.8992226068923842,0.8689267638833754,0.8531086996243334,0.8149810758039084,0.7941348428866041,0.7941348428866041,0.7920065478912551,0.7887404139014088,0.7850847318744382,0.7167806417599476,0.7152499980244859,0.6949176456713095,0.627681816895785,0.627681816895785,0.6255882972308855,0.6194107832808136,0.606946706447964,0.5862590018513503,0.5835247622290484,0.5835247622290484,0.5815026295812923,0.5626438511767731,0.5142060543031128,0.5139706758261847,0.5134885365910662,0.5101180717348281,0.474818542750355,0.4531478803487511,0.4170941880650933,0.3828994956330999,0.3469260370606477 InChI=1S/C15H20N2O2/c1-16(2)13-8-9-14(18)17(15(13)19)11-10-12-6-4-3-5-7-12/h3-7,13H,8-11H2,1-2H3,InChI=1S/C15H20N2O2/c1-11(18)5-6-16-8-12-7-13(10-16)14-3-2-4-15(19)17(14)9-12/h2-4,12-13H,5-10H2,1H3,InChI=1S/C15H20N2O2/c1-11(2)16-8-7-13-10-19-15(18)17(13)14-6-4-3-5-12(14)9-16/h3-6,11,13H,7-10H2,1-2H3,InChI=1S/C15H20N2O2/c1-16-8-12(14-4-2-3-5-15(14)16)9-17-6-7-19-11-13(18)10-17/h2-5,8,13,18H,6-7,9-11H2,1H3,InChI=1S/C15H20N2O2/c18-12-4-5-16-8-10-6-11(14(16)7-12)9-17-13(10)2-1-3-15(17)19/h1-3,10-12,14,18H,4-9H2,InChI=1S/C15H20N2O2/c1-2-4-14(18)16-8-11-7-12(10-16)13-5-3-6-15(19)17(13)9-11/h3,5-6,11-12H,2,4,7-10H2,1H3,InChI=1S/C15H20N2O2/c1-3-10(2)13-15(19)16-12(14(18)17-13)9-11-7-5-4-6-8-11/h4-8,10,12-13H,3,9H2,1-2H3,(H,16,19)(H,17,18),InChI=1S/C15H20N2O2/c1-10(2)8-12-14(18)17-13(15(19)16-12)9-11-6-4-3-5-7-11/h3-7,10,12-13H,8-9H2,1-2H3,(H,16,19)(H,17,18),InChI=1S/C15H20N2O2/c1-11(2)13-14(18)17(15(19)16-13)10-6-9-12-7-4-3-5-8-12/h3-5,7-8,11,13H,6,9-10H2,1-2H3,(H,16,19),InChI=1S/C15H20N2O2/c1-11-5-7-12(8-6-11)13(18)17-15(14(16)19)9-3-2-4-10-15/h5-8H,2-4,9-10H2,1H3,(H2,16,19)(H,17,18),InChI=1S/C15H20N2O2/c18-12-1-3-16-8-10-5-11(14(16)6-12)9-17-4-2-13(19)7-15(10)17/h1,3,6,10-11,13,15,19H,2,4-5,7-9H2,InChI=1S/C15H20N2O2/c18-14-5-3-4-13-11-8-12(10-17(13)14)15(19)6-1-2-7-16(15)9-11/h3-5,11-12,19H,1-2,6-10H2,InChI=1S/C15H20N2O2/c1-10(2)7-8-16-14(15(18)19)12-9-17-13-6-4-3-5-11(12)13/h3-6,9-10,14,16-17H,7-8H2,1-2H3,(H,18,19),InChI=1S/C15H20N2O2/c1-17(19)12-6-5-9-14(17)15(18)16-11-10-13-7-3-2-4-8-13/h2-4,7-8,10-11,14H,5-6,9,12H2,1H3,(H,16,18),InChI=1S/C15H20N2O2/c1-3-8-17-9-12-14(10-17)19-13-7-5-4-6-11(13)15(18)16(12)2/h4-7,12,14H,3,8-10H2,1-2H3,InChI=1S/C15H20N2O2/c1-10(2)17-8-12-14(9-17)19-13-7-5-4-6-11(13)15(18)16(12)3/h4-7,10,12,14H,8-9H2,1-3H3,InChI=1S/C15H20N2O2/c18-13-6-1-5-12-15(19)7-3-9-16-8-2-4-11(14(15)16)10-17(12)13/h1,5-6,11,14,19H,2-4,7-10H2,InChI=1S/C15H20N2O2/c1-10(2)17-9-11-8-13(17)15(18)16(3)12-6-4-5-7-14(12)19-11/h4-7,10-11,13H,8-9H2,1-3H3,InChI=1S/C15H20N2O2/c1-11(2)9-16-14(18)10-17-8-7-12-5-4-6-13(19-3)15(12)17/h4-8,11H,9-10H2,1-3H3,(H,16,18),InChI=1S/C15H20N2O2/c1-2-11-10-17-6-5-12(11)8-13(17)9-16-15(18)14-4-3-7-19-14/h2-4,7,11-13H,1,5-6,8-10H2,(H,16,18),InChI=1S/C15H20N2O2/c1-10(2)15(18)16-7-6-11-9-17-14-5-4-12(19-3)8-13(11)14/h4-5,8-10,17H,6-7H2,1-3H3,(H,16,18),InChI=1S/C15H20N2O2/c1-10(2)15(18)16-7-6-11-9-17-14-8-12(19-3)4-5-13(11)14/h4-5,8-10,17H,6-7H2,1-3H3,(H,16,18),InChI=1S/C15H20N2O2/c1-9(2)7-13-15(5-6-16-13)11-4-3-10(18)8-12(11)17-14(15)19/h3-4,8-9,13,16,18H,5-7H2,1-2H3,(H,17,19),InChI=1S/C15H20N2O2/c1-3-9(2)13-15(6-7-16-13)11-5-4-10(18)8-12(11)17-14(15)19/h4-5,8-9,13,16,18H,3,6-7H2,1-2H3,(H,17,19),InChI=1S/C15H20N2O2/c18-14(17-13-9-5-2-6-10-13)11-16-15(19)12-7-3-1-4-8-12/h2,5-6,9-10,12H,1,3-4,7-8,11H2,(H,16,19)(H,17,18),InChI=1S/C15H20N2O2/c1-11-13-10-15(19-3)14(18-2)9-12(13)5-8-17(11)7-4-6-16/h9-11H,4-5,7-8H2,1-3H3,InChI=1S/C15H20N2O2/c18-14-10-9-11(13-6-2-4-8-17(13)14)15(19)16-7-3-1-5-12(10)16/h5,10-11,13H,1-4,6-9H2,InChI=1S/C15H20N2O2/c1-10-4-5-11(19-10)12-16-6-14(2)7-17(12)9-15(3,8-16)13(14)18/h4-5,12H,6-9H2,1-3H3,InChI=1S/C15H20N2O2/c1-11(2)10-19-15(18)16-8-7-12-9-17-14-6-4-3-5-13(12)14/h3-6,9,11,17H,7-8,10H2,1-2H3,(H,16,18),InChI=1S/C15H20N2O2/c1-10(2)8-18-14-11(7-16)5-12-9-19-15(3,4)6-13(12)17-14/h5,10H,6,8-9H2,1-4H3,InChI=1S/C15H20N2O2/c1-4-5-6-13-12-9-19-15(2,3)7-10(12)11(8-16)14(18)17-13/h4-7,9H2,1-3H3,(H,17,18),InChI=1S/C13H17N5O/c1-14-11-6-5-9(8-15-11)12-16-13(19-17-12)10-4-3-7-18(10)2/h5-6,8,10H,3-4,7H2,1-2H3,(H,14,15)/p+1,InChI=1S/C12H23NO5/c1-12(2,8-14)10(17)11(18)13-7-5-3-4-6-9(15)16/h10,14,17H,3-8H2,1-2H3,(H,13,18)(H,15,16)/p-1 260.15247788,260.15247788,260.15247788,260.15247788,260.15247788,260.15247788,260.15247788,260.15247788,260.15247788,260.15247788,260.15247788,260.15247788,260.15247788,260.15247788,260.15247788,260.15247788,260.15247788,260.15247788,260.15247788,260.15247788,260.15247788,260.15247788,260.15247788,260.15247788,260.15247788,260.15247788,260.15247788,260.15247788,260.15247788,260.15247788,260.15247788,260.15058661609,260.15034638391 CNP0375760,CNP0280587,CNP0419601,CNP0052522,CNP0211933,CNP0361876,CNP0076502,CNP0154526,CNP0387275,CNP0124698,CNP0109604,CNP0263503,CNP0396677,CNP0354747,CNP0016246,CNP0016820,CNP0301996,CNP0018999,CNP0304894,CNP0011560,CNP0130404,CNP0244783,CNP0150184,CNP0426155,CNP0208070,CNP0379023,CNP0282878,CNP0301000,CNP0008041,CNP0309273,CNP0401741,CNP0063841,CNP0027153 C15H20N2O2,C15H20N2O2,C15H20N2O2,C15H20N2O2,C15H20N2O2,C15H20N2O2,C15H20N2O2,C15H20N2O2,C15H20N2O2,C15H20N2O2,C15H20N2O2,C15H20N2O2,C15H20N2O2,C15H20N2O2,C15H20N2O2,C15H20N2O2,C15H20N2O2,C15H20N2O2,C15H20N2O2,C15H20N2O2,C15H20N2O2,C15H20N2O2,C15H20N2O2,C15H20N2O2,C15H20N2O2,C15H20N2O2,C15H20N2O2,C15H20N2O2,C15H20N2O2,C15H20N2O2,C15H20N2O2,C13H18N5O+,C12H22NO5- Carboxylic acids and derivatives,nan,nan,nan,nan,Lupin alkaloids,nan,nan,nan,Benzene and substituted derivatives,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Indoles and derivatives,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan O=C1N(C(=O)C(N(C)C)CC1)CCC=2C=CC=CC2,O=C1C=CC=C2N1CC3CN(CCC(=O)C)CC2C3,O=C1OCC2N1C=3C=CC=CC3CN(CC2)C(C)C,OC1COCCN(CC2=CN(C=3C=CC=CC32)C)C1,O=C1C=CC=C2N1CC3CC2CN4CCC(O)CC43,O=C1C=CC=C2N1CC3CN(C(=O)CCC)CC2C3,OC1=NC(C(O)=NC1CC=2C=CC=CC2)C(C)CC,O=C1NC(C(=O)NC1CC=2C=CC=CC2)CC(C)C,O=C1NC(C(=O)N1CCCC=2C=CC=CC2)C(C)C,O=C(N)C1(NC(=O)C2=CC=C(C=C2)C)CCCCC1,O=C1C=CN2C(=C1)C3CN4CCC(O)CC4C(C2)C3,O=C1C=CC=C2N1CC3CC2CN4CCCCC43O,O=C(O)C(NCCC(C)C)C1=CNC=2C=CC=CC21,[O-][N+]1(C)CCCCC1C(O)=NC=CC=2C=CC=CC2,O=C1C=2C=CC=CC2OC3CN(CCC)CC3N1C,O=C1C=2C=CC=CC2OC3CN(CC3N1C)C(C)C,O=C1C=CC=C2N1CC3CCCN4CCCC2(O)C43,O=C1N(C=2C=CC=CC2OC3CN(C1C3)C(C)C)C,O=C(NCC(C)C)CN1C=CC=2C=CC=C(OC)C21,O=C(NCC1N2CCC(C1)C(C=C)C2)C=3OC=CC3,O=C(NCCC1=CNC=2C=CC(OC)=CC21)C(C)C,O=C(NCCC1=CNC=2C=C(OC)C=CC21)C(C)C,O=C1NC2=CC(O)=CC=C2C13CCNC3CC(C)C,O=C1NC2=CC(O)=CC=C2C13CCNC3C(C)CC,O=C(NC=1C=CC=CC1)CNC(=O)C2CCCCC2,N#CCCN1CCC2=CC(OC)=C(OC)C=C2C1C,O=C1N2C(=CCCC2)C3C(=O)N4CCCCC4C1C3,O=C1C2(C)CN3CC1(C)CN(C2)C3C=4OC(=CC4)C,O=C(OCC(C)C)NCCC1=CNC=2C=CC=CC21,N#CC=1C=C2C(=NC1OCC(C)C)CC(OC2)(C)C,N#CC1=C(O)N=C(C2=C1CC(OC2)(C)C)CCCC,N=1OC(=NC1C=2C=NC(=CC2)NC)C3CCC[NH+]3C,O=C([O-])CCCCCNC(=O)C(O)C(C)(C)CO 576,576,576,576,576,576,576,576,576,576,576,576,576,576,576,576,576,576,576,576,576,576,576,576,576,576,576,576,576,576,576,576,576 0.6094828672751704,0.5899851048508257,0.5801595105361987,0.5606630504182096,0.5689102607768953,0.558891191658318,1.0,1.0,0.5674557620640519,0.5459425860772416,0.5432027917548137,0.5232693149054202,0.5269108323566293,0.523527230219692,0.4881696903070325,0.4880352965276428,0.496504912565742,0.486464797306598,0.4760825004200388,0.4660202723344938,0.5139066343021262,0.509089071519455,0.477898523143334,0.47204434358226005,0.46951313895490626,0.4562801510586655,0.438510857598129,0.4422011714216542,0.45727501647259944,0.42152104474349583,0.41094604545957736,0.40441461860724,0.41583279955537805 1.0,1.0,1.0,0.9956925334543608,0.9608861179347536,0.9111512383177384,0.9012863900175256,0.8887691760468948,0.8218240151140016,0.8150688890069607,0.7458825967245942 InChI=1S/C12H23NO5/c1-8(9(2)14)12(17)18-10(6-11(15)16)7-13(3,4)5/h8-10,14H,6-7H2,1-5H3,InChI=1S/C12H23NO5/c1-5-9(14)6-12(17)18-10(7-11(15)16)8-13(2,3)4/h9-10,14H,5-8H2,1-4H3,InChI=1S/C12H23NO5/c1-12(2,17)7-11(16)18-9(6-10(14)15)8-13(3,4)5/h9,17H,6-8H2,1-5H3,InChI=1S/C12H23NO5/c1-9(14)13-7-12(8-18-4-3-17-2)5-10(15)11(16)6-12/h10-11,15-16H,3-8H2,1-2H3,(H,13,14),InChI=1S/C12H23NO5/c1-6(15)2-3-7-4-9(16)10-12(18)11(17)8(5-14)13(7)10/h6-12,14-18H,2-5H2,1H3,InChI=1S/C16H23NS/c1-11(2)15(17-10-18)13-7-9-16(4)8-5-6-12(3)14(13)16/h13-14H,3,5-9H2,1-2,4H3,InChI=1S/C12H23NO5/c1-6(15)4-10(16)7-2-3-8-11(17)12(18)9(5-14)13(7)8/h6-12,14-18H,2-5H2,1H3,InChI=1S/C16H23NS/c1-11(2)13-7-9-16(4)8-5-6-12(3)14(16)15(13)17-10-18/h13-15H,1,3,5-9H2,2,4H3,InChI=1S/C16H23NS/c1-11(2)13-7-8-16(4,17-10-18)15-6-5-12(3)9-14(13)15/h9,11,15H,5-8H2,1-4H3,InChI=1S/C13H19N5O/c1-2-3-12-16-17-13(19-12)10-4-7-18(8-10)9-11-14-5-6-15-11/h5-6,10H,2-4,7-9H2,1H3,(H,14,15),InChI=1S/C13H19N5O/c1-9(2)18-5-4-10(7-18)12-15-16-13(19-12)11-6-14-8-17(11)3/h6,8-10H,4-5,7H2,1-3H3 261.15762283600003,261.15762283600003,261.15762283600003,261.15762283600003,261.15762283600003,261.155120736,261.15762283600003,261.155120736,261.155120736,261.158960228,261.158960228 CNP0026621,CNP0082214,CNP0082617,CNP0339725,CNP0294506,CNP0318317,CNP0247322,CNP0318337,CNP0278123,CNP0010695,CNP0321888 C12H23NO5,C12H23NO5,C12H23NO5,C12H23NO5,C12H23NO5,C16H23NS,C12H23NO5,C16H23NS,C16H23NS,C13H19N5O,C13H19N5O nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan O=C([O-])CC(OC(=O)C(C)C(O)C)C[N+](C)(C)C,O=C([O-])CC(OC(=O)CC(O)CC)C[N+](C)(C)C,O=C([O-])CC(OC(=O)CC(O)(C)C)C[N+](C)(C)C,O=C(NCC1(COCCOC)CC(O)C(O)C1)C,OCC1N2C(CCC(O)C)CC(O)C2C(O)C1O,S=C=NC(=C(C)C)C1CCC2(C)CCCC(=C)C12,OCC1N2C(CCC2C(O)C1O)C(O)CC(O)C,S=C=NC1C(C(=C)C)CCC2(C)CCCC(=C)C12,S=C=NC1(C)CCC(=C2C=C(C)CCC21)C(C)C,N=1N=C(OC1CCC)C2CN(CC3=NC=CN3)CC2,N=1N=C(OC1C2=CN=CN2C)C3CN(CC3)C(C)C 577,577,577,577,577,577,577,577,577,577,577 0.9815023553865997,0.9837648168735689,0.9815023553865997,1.0,0.9632703430635996,0.9337055190277744,0.9322879116201884,0.9220612261432658,0.8875458150457822,0.8849058153886182,0.8473563049931041 1.0,0.8915396753701906,0.8580953142537909,0.810184668573623,0.810184668573623,0.8090649290519919,0.7880095100491924,0.7651857824738666,0.754812457202557,0.7384288293017176,0.7364051629406624,0.7315654480142008,0.7292564908080315,0.720402988508746,0.7079381379904993,0.7031964451347502,0.7004660998798894,0.6422838651515934,0.6361479523663273,0.6326319177848742,0.6149715353160642,0.6149715353160642,0.6057661712626506,0.5907055288797842,0.5889001102106527,0.5559547288658726,0.543034448662557,0.5232398721881963,0.5091746586618116,0.5091746586618116,0.4963803260554055,0.4963625378542075,0.4821437721787657,0.4795107974269134,0.4638238849546774,0.4605407627945834,0.4596314368308358,0.4382333272850189,0.4382333272850189,0.3767837975683355,0.3410009239072216,0.2957964891465345,0.2957964891465345,0.2147022906573538,0.2121180775705838,0.1687482032282705,0.1687482032282705,0.1687482032282705,0.0919930110216616 InChI=1S/C18H18N2O2/c1-13-7-9-14(10-8-13)11-20-16-6-4-3-5-15(16)18(22)19(2)12-17(20)21/h3-10H,11-12H2,1-2H3,InChI=1S/C18H18N2O2/c1-2-18-9-7-15(21)19-14-6-4-3-5-12(14)13-8-10-20(17(13)18)16(22)11-18/h3-6,8,10H,2,7,9,11H2,1H3,(H,19,21),InChI=1S/C18H18N2O2/c21-18(22)14-7-5-13(6-8-14)11-19-10-9-15-12-20-17-4-2-1-3-16(15)17/h1-8,12,19-20H,9-11H2,(H,21,22),InChI=1S/C18H18N2O2/c1-22-13-6-4-5-12(11-13)16-18(9-10-19-16)14-7-2-3-8-15(14)20-17(18)21/h2-8,11,16,19H,9-10H2,1H3,(H,20,21),InChI=1S/C18H18N2O2/c1-22-13-8-6-12(7-9-13)16-18(10-11-19-16)14-4-2-3-5-15(14)20-17(18)21/h2-9,16,19H,10-11H2,1H3,(H,20,21),InChI=1S/C18H18N2O2/c1-22-16-7-8-17-14(10-16)9-15(18(21)20-17)12-19-11-13-5-3-2-4-6-13/h2-10,19H,11-12H2,1H3,(H,20,21),InChI=1S/C12H23ClN2O4/c1-18-11(16)14-9-6-10-19-12(17)15-8-5-3-2-4-7-13/h2-10H2,1H3,(H,14,16)(H,15,17),InChI=1S/C12H23ClN2O4/c1-10(9-15-11(16)18-2)19-12(17)14-8-6-4-3-5-7-13/h10H,3-9H2,1-2H3,(H,14,17)(H,15,16),InChI=1S/C18H18N2O2/c21-17-14-6-1-2-7-15(14)18(22)20(17)10-9-12-11-19-16-8-4-3-5-13(12)16/h1-5,8,11,14-15,19H,6-7,9-10H2,InChI=1S/C18H18N2O2/c1-12-10-15-17(16(22)11-12)18(13-4-6-14(21)7-5-13)20-9-3-2-8-19(15)20/h4-7,10-11,21H,2-3,8-9H2,1H3,InChI=1S/C18H18N2O2/c1-20-12-16(15-4-2-3-5-17(15)20)18(22)19-11-10-13-6-8-14(21)9-7-13/h2-9,12,21H,10-11H2,1H3,(H,19,22),InChI=1S/C18H18N2O2/c1-22-15-8-6-13(7-9-15)18(21)19-11-10-14-12-20-17-5-3-2-4-16(14)17/h2-9,12,20H,10-11H2,1H3,(H,19,21),InChI=1S/C13H18N4O4/c1-20-7-6-16-9-10-8-15(4-5-17(10)13(16)19)12(18)11-2-3-14-21-11/h2-3,10H,4-9H2,1H3,InChI=1S/C18H18N2O2/c1-12(2)11-17-19-16-6-4-3-5-15(16)18(22)20(17)13-7-9-14(21)10-8-13/h3-10,12,21H,11H2,1-2H3,InChI=1S/C18H18N2O2/c21-15-7-5-13(6-8-15)9-10-19-18(22)11-14-12-20-17-4-2-1-3-16(14)17/h1-8,12,20-21H,9-11H2,(H,19,22),InChI=1S/C17H23ClO2/c1-11-7-13-8-17(3,4)9-15(13)16(10-20-12(2)19)14(11)5-6-18/h7H,5-6,8-10H2,1-4H3,InChI=1S/C18H18N2O2/c1-22-16-10-11(6-7-15(16)21)17-18-13(8-9-19-17)12-4-2-3-5-14(12)20-18/h2-7,10,17,19-21H,8-9H2,1H3,InChI=1S/C18H18N2O2/c1-12-10-15-17(16(22)11-12)18(13-4-6-14(21)7-5-13)20-9-3-2-8-19(15)20/h4-7,10-11H,2-3,8-9H2,1H3,(H,21,22),InChI=1S/C18H18N2O2/c21-18-16-10-14(22-17-9-5-4-8-15(17)19-18)12-20(16)11-13-6-2-1-3-7-13/h1-9,14,16H,10-12H2,(H,19,21),InChI=1S/C18H18N2O2/c1-21-16-12-10-15(11-13-16)18-19-17(22-20-18)9-5-8-14-6-3-2-4-7-14/h2-4,6-7,10-13H,5,8-9H2,1H3,InChI=1S/C18H18N2O2/c1-22-11-6-7-15-14(10-11)12-8-9-19-17(18(12)20-15)13-4-2-3-5-16(13)21/h2-7,10,17,19-21H,8-9H2,1H3,InChI=1S/C18H18N2O2/c1-22-13-5-6-16-15(10-13)14-7-8-19-17(18(14)20-16)11-3-2-4-12(21)9-11/h2-6,9-10,17,19-21H,7-8H2,1H3,InChI=1S/C17H23ClO2/c1-4-6-8-9-10-12-13-16(18)17(20-15(3)19)14-11-7-5-2/h2,6-8,10-12,16-17H,4,9,13-14H2,1,3H3,InChI=1S/C18H18N2O2/c1-11(2)7-8-12-9-10-15(22-3)18-16(12)20-17-13(19-18)5-4-6-14(17)21/h4-7,9-10,21H,8H2,1-3H3,InChI=1S/C18H18N2O2/c21-17-15(11-13-7-3-1-4-8-13)19-18(22)16(20-17)12-14-9-5-2-6-10-14/h1-10,15-16H,11-12H2,(H,19,22)(H,20,21),InChI=1S/C18H18N2O2/c1-20-11-10-15-16(4-3-5-17(15)20)19-18(21)12-13-6-8-14(22-2)9-7-13/h3-11H,12H2,1-2H3,(H,19,21),InChI=1S/C17H23ClO2/c1-4-6-8-9-10-12-14-17(20-15(3)19)16(18)13-11-7-5-2/h2,6-8,10-12,16-17H,4,9,13-14H2,1,3H3,InChI=1S/C12H23ClN2O4/c1-2-18-11(16)15-9-10-19-12(17)14-8-6-4-3-5-7-13/h2-10H2,1H3,(H,14,17)(H,15,16),InChI=1S/C13H18N4O4/c1-3-5-10(6-4-2)14-15-12-8-7-11(16(18)19)9-13(12)17(20)21/h7-9,15H,3-6H2,1-2H3,InChI=1S/C13H18N4O4/c1-3-4-5-6-10(2)14-15-12-8-7-11(16(18)19)9-13(12)17(20)21/h7-9,15H,3-6H2,1-2H3,InChI=1S/C13H18N4O4/c1-2-4-14-13(19)16-9-8-7-20-12(21-8)10(11(9)18)17-6-3-5-15-17/h2-3,5-6,8-12,18H,1,4,7H2,(H2,14,16,19),InChI=1S/C13H18N4O4/c1-2-3-15-13(19)16-9-8-6-20-12(21-8)10(11(9)18)17-5-4-14-7-17/h2,4-5,7-12,18H,1,3,6H2,(H2,15,16,19),InChI=1S/C12H20F2N2O4/c1-19-6-10(17)15-8-5-20-9(11(8)18)4-16-3-2-12(13,14)7-16/h8-9,11,18H,2-7H2,1H3,(H,15,17),InChI=1S/C13H18N4O4/c14-13(15)16-7-1-2-10(12(20)21)17-11(19)8-3-5-9(18)6-4-8/h3-6,10,18H,1-2,7H2,(H,17,19)(H,20,21)(H4,14,15,16),InChI=1S/C18H18N2O2/c21-18(20-11-9-14-5-2-1-3-6-14)13-22-17-8-4-7-16-15(17)10-12-19-16/h1-8,10,12,19H,9,11,13H2,(H,20,21),InChI=1S/C18H18N2O2/c21-17(15-7-3-1-4-8-15)19-11-13-20(14-12-19)18(22)16-9-5-2-6-10-16/h1-10H,11-14H2,InChI=1S/C18H18N2O2/c1-22-16-9-7-15(8-10-16)17(21)18-19-11-12-20(18)13-14-5-3-2-4-6-14/h2-12,17,21H,13H2,1H3,InChI=1S/C18H18N2O2/c1-22-15-7-8-17-16(11-15)14(12-20-17)9-10-19-18(21)13-5-3-2-4-6-13/h2-8,11-12,20H,9-10H2,1H3,(H,19,21),InChI=1S/C18H18N2O2/c1-22-15-7-8-16-14(12-20-17(16)11-15)9-10-19-18(21)13-5-3-2-4-6-13/h2-8,11-12,20H,9-10H2,1H3,(H,19,21),InChI=1S/C18H18N2O2/c1-13(2)16-17(21)19(14-9-5-3-6-10-14)20(18(16)22)15-11-7-4-8-12-15/h3-13,16H,1-2H3,InChI=1S/C17H23ClO2/c1-3-5-6-7-10-13-16(18)17(20)14-11-8-9-12-15(19)4-2/h3-4,15-17,19-20H,1-2,5-7,10,13-14H2,InChI=1S/C18H18N2O2/c1-22-17-8-3-2-5-13(17)9-10-18(21)20-16-7-4-6-15-14(16)11-12-19-15/h2-8,11-12,19H,9-10H2,1H3,(H,20,21),InChI=1S/C18H18N2O2/c1-22-14-8-5-13(6-9-14)7-10-18(21)20-17-4-2-3-16-15(17)11-12-19-16/h2-6,8-9,11-12,19H,7,10H2,1H3,(H,20,21),InChI=1S/C18H18N2O2/c21-17(13-15-7-3-1-4-8-15)19-11-12-20-18(22)14-16-9-5-2-6-10-16/h1-12H,13-14H2,(H,19,21)(H,20,22),InChI=1S/C18H18N2O2/c21-17-15(11-13-7-3-1-4-8-13)19-18(22)16(20-17)12-14-9-5-2-6-10-14/h1-12,17-22H,InChI=1S/C18H18N2O2/c1-13(21)19-17-9-5-3-7-15(17)11-12-16-8-4-6-10-18(16)20-14(2)22/h3-12H,1-2H3,(H,19,21)(H,20,22),InChI=1S/C18H18N2O2/c1-13(21)19-17-11-8-15(9-12-17)7-10-16-5-3-4-6-18(16)20-14(2)22/h3-12H,1-2H3,(H,19,21)(H,20,22),InChI=1S/C18H18N2O2/c1-13(21)19-17-9-5-15(6-10-17)3-4-16-7-11-18(12-8-16)20-14(2)22/h3-12H,1-2H3,(H,19,21)(H,20,22),InChI=1S/C23H18/c1-3-11-19(12-4-1)21-15-7-9-18-10-8-16-22(23(21)17-18)20-13-5-2-6-14-20/h1-16H,17H2 294.136827816,294.136827816,294.136827816,294.136827816,294.136827816,294.136827816,294.134634896,294.134634896,294.136827816,294.136827816,294.136827816,294.136827816,294.132805056,294.136827816,294.136827816,294.138657656,294.136827816,294.136827816,294.136827816,294.136827816,294.136827816,294.136827816,294.138657656,294.136827816,294.136827816,294.136827816,294.138657656,294.134634896,294.13280505599994,294.13280505599994,294.13280505599994,294.13280505599994,294.13911356,294.13280505600005,294.136827816,294.136827816,294.136827816,294.136827816,294.136827816,294.136827816,294.138657656,294.136827816,294.136827816,294.136827816,294.136827816,294.136827816,294.136827816,294.136827816,294.140850576 CNP0392928,CNP0127051,CNP0394350,CNP0129136,CNP0397517,CNP0009829,CNP0055439,CNP0089569,CNP0319691,CNP0424553,CNP0241470,CNP0190352,CNP0035352,CNP0282093,CNP0353331,CNP0160156,CNP0367877,CNP0002443,CNP0007273,CNP0370918,CNP0352308,CNP0374197,CNP0210271,CNP0430997,CNP0216668,CNP0325324,CNP0268175,CNP0056834,CNP0039208,CNP0185296,CNP0006219,CNP0179175,CNP0241536,CNP0117973,CNP0361849,CNP0023898,CNP0368939,CNP0362917,CNP0385290,CNP0403020,CNP0103233,CNP0167790,CNP0396681,CNP0028493,CNP0079930,CNP0036949,CNP0064677,CNP0161195,CNP0127814 C18H18N2O2,C18H18N2O2,C18H18N2O2,C18H18N2O2,C18H18N2O2,C18H18N2O2,C12H23ClN2O4,C12H23ClN2O4,C18H18N2O2,C18H18N2O2,C18H18N2O2,C18H18N2O2,C13H18N4O4,C18H18N2O2,C18H18N2O2,C17H23ClO2,C18H18N2O2,C18H18N2O2,C18H18N2O2,C18H18N2O2,C18H18N2O2,C18H18N2O2,C17H23ClO2,C18H18N2O2,C18H18N2O2,C18H18N2O2,C17H23ClO2,C12H23ClN2O4,C13H18N4O4,C13H18N4O4,C13H18N4O4,C13H18N4O4,C12H20F2N2O4,C13H18N4O4,C18H18N2O2,C18H18N2O2,C18H18N2O2,C18H18N2O2,C18H18N2O2,C18H18N2O2,C17H23ClO2,C18H18N2O2,C18H18N2O2,C18H18N2O2,C18H18N2O2,C18H18N2O2,C18H18N2O2,C18H18N2O2,C23H18 nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Indoles and derivatives,nan,nan,nan,nan,Harmala alkaloids,nan,nan,nan,nan,Harmala alkaloids,nan,nan,nan,nan,nan,nan,nan,Benzene and substituted derivatives,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan 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592,592,592,592,592,592,592,592,592,592,592,592,592,592,592,592,592,592,592,592,592,592,592,592,592,592,592,592,592,592,592,592,592,592,592,592,592,592,592,592,592,592,592,592,592,592,592,592,592 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257.11642672,257.11642672,257.11642672,257.11642672,257.11642672,257.11642672,257.11642672,257.11642672,257.12044948,257.11642672,257.11642672,257.11642672 CNP0163616,CNP0291768,CNP0219293,CNP0046596,CNP0273275,CNP0269052,CNP0403046,CNP0010678,CNP0031249,CNP0396466,CNP0170054,CNP0014269 C14H15N3O2,C14H15N3O2,C14H15N3O2,C14H15N3O2,C14H15N3O2,C14H15N3O2,C14H15N3O2,C14H15N3O2,C19H15N,C14H15N3O2,C14H15N3O2,C14H15N3O2 nan,nan,nan,Indoles and derivatives,nan,nan,nan,Benzene and substituted derivatives,Benzene and substituted derivatives,nan,nan,nan O=C1NC(C(=O)NC1C)CC2=CNC=3C=CC=CC32,O=C1C=2NC3=CC=C(C=C3C2N=CN1CCCO)C,O=C1N=C(OC1C(C2=CNC=3C=CC=CC32)C)NC,O=[N+]([O-])C=CC=1C=2C=CC=CC2N3C1NCC(C)C3,O=C1C=2NC=3C=CC=CC3C2N=CN1CCCOC,O=C(N)C1N(C(=O)C2=CNC=3C=CC=CC32)CCC1,O=C1C=2C=CC=CC2N=CN1C(C(=O)NCC=C)C,O=C(C=1C=CC=CC1)N2CCC(C3=NN=C(O3)C)C2,N(C=1C=CC=CC1)=C(C=2C=CC=CC2)C=3C=CC=CC3,O=C1C=2OC3=NC(=CC(=C3C2N=CN1CCC)C)C,O=C(N1CCC(C2=NN=C(O2)C=3C=CC=CC3)C1)C,O=C(C=1OC=CC1)N2CCN(C3=NC=CC=C3)CC2 349,349,349,349,349,349,349,349,349,349,349,349 1.0,0.7194020945927433,0.7710876239344798,0.6885384275200327,0.6550327105170711,0.755028989551423,0.6226594008433257,0.6078569434485199,0.5748692202025374,0.5574833955941325,0.4801630588150362,0.45407723073245765 1.0 InChI=1S/C16H17N3O2/c20-15-14-6-3-7-19(14)16(21)13(18-15)8-10-9-17-12-5-2-1-4-11(10)12/h1-2,4-5,9,13-14,17H,3,6-8H2,(H,18,20) CCMSLIB00000848810 Carboxylic acids and derivatives O=C1NC(CC2=CNC3=C2C=CC=C3)C(=O)N4CCCC14 445 1.0 1.0,0.9404214249069112,0.8678409681051186,0.8376648088236155,0.8326408809152387,0.7647936983394125,0.7199122341580952,0.654484277568738,0.5953396207917045,0.5940442431685549,0.5920934638319084,0.5239370268239216,0.4816258263108233,0.4722856004207234,0.4678150854591899,0.4650932770109915,0.4599093820404732,0.4330607032074496,0.4153954453616363,0.3548365349860536,0.3046786509343256,0.2744195537400425,0.2430285807630689,0.1967304001668956 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291.08741177991004,291.08741177991004,291.092914404,291.08741177991004,291.08954327600003,291.090686148,291.08954327600003,291.08954327600003,291.092914404,291.08741177991004,291.08954327600003,291.08954327600003,291.08954327600003,291.08954327600003,291.08954327600003,291.08954327600003,291.08954327600003,291.08954327600003,291.08954327600003,291.08954327600003,291.087098664,291.08954327600003,291.08954327600003,291.092914404 CNP0287453,CNP0051315,CNP0367145,CNP0030042,CNP0106533,CNP0360486,CNP0297754,CNP0289274,CNP0363869,CNP0293817,CNP0254475,CNP0083801,CNP0424584,CNP0398971,CNP0143162,CNP0413927,CNP0141603,CNP0390817,CNP0112779,CNP0277374,CNP0053726,CNP0151099,CNP0126432,CNP0192464 C15H15O6-,C15H15O6-,C15H17NO3S,C15H15O6-,C18H13NO3,C15H14FNO4,C18H13NO3,C18H13NO3,C15H17NO3S,C15H15O6-,C18H13NO3,C18H13NO3,C18H13NO3,C18H13NO3,C18H13NO3,C18H13NO3,C18H13NO3,C18H13NO3,C18H13NO3,C18H13NO3,C16H12F3NO,C18H13NO3,C18H13NO3,C15H17NO3S nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Phenanthrenes and derivatives,nan,nan,nan,nan,nan,Flavonoids,nan,nan,nan,nan 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C11H19N3O5S,C14H15N3O5,C14H15N3O5,C14H15N3O5,C16H17O6-,C14H15N3O5,C14H15N3O5,C14H15N3O5,C19H15NO3,C19H15NO3,C14H15N3O5,C19H15NO3,C14H15N3O5,C19H15NO3,C19H15NO3,C16H19NO3S,C19H15NO3,C19H15NO3,C19H15NO3,C19H15NO3,C19H15NO3,C19H15NO3,C19H15NO3,C19H15NO3,C19H15NO3,C19H15NO3,C19H15NO3,C19H15NO3,C14H16ClN5O,C19H15NO3,C19H15NO3,C19H15NO3,C19H15NO3,C17H14F3NO,C19H15NO3,C19H15NO3 nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Benzene and substituted derivatives,nan,nan 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507,507,507,507,507,507,507,507,507,507,507,507,507,507,507,507,507,507,507,507,507,507,507,507,507,507,507,507,507,507,507,507,507,507,507,507 1.0,0.9388427290490783,0.9337655395572562,0.8778057630647339,0.8842365718055396,0.8860180759759434,0.857230364577552,0.8577091743007947,0.9075316129042432,0.7997973162780045,0.7997417363210685,0.8039130975013384,0.7962692700639926,0.8207331540915894,0.7908426263357756,0.7497111299679414,0.7802510893326795,0.8233952710167078,0.708703914635087,0.7251365996215227,0.7210111544749972,0.7211539045122851,0.7212354662055351,0.7228636820632232,0.7175210711532384,0.7575707363019523,0.7557909716194542,0.7827307866858282,0.6761191804743318,0.7246970814414683,0.7204171625414844,0.7145922895374998,0.7102970691969058,0.61168669404224,0.6004253571942281,0.5792655658169368 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InChI=1S/C11H19N3O5S/c1-16-6-18-9-5-7(11(15)17-2)4-8(13-14-12)10(9)19-20-3/h5,8-10H,4,6H2,1-3H3,(H2,12,13),InChI=1S/C14H15N3O5/c1-22-12(19)7-15-11(18)6-10-14(21)16-9-5-3-2-4-8(9)13(20)17-10/h2-5,10H,6-7H2,1H3,(H,15,18)(H,16,21)(H,17,20),InChI=1S/C14H15N3O5/c18-11(16-6-13(20)21)5-15-12(19)8-17-7-9-3-1-2-4-10(9)14(17)22/h1-4H,5-8H2,(H,15,19)(H,16,18)(H,20,21),InChI=1S/C14H15N3O5/c1-8(16-10(18)7-21-2)13-11(14(19)20)12(17-22-13)9-4-3-5-15-6-9/h3-6,8H,7H2,1-2H3,(H,16,18)(H,19,20),InChI=1S/C14H15N3O5/c1-8(13(20)21)15-11(18)6-7-17-12(19)9-4-2-3-5-10(9)16-14(17)22/h2-5,8H,6-7H2,1H3,(H,15,18)(H,16,22)(H,20,21),InChI=1S/C16H18O6/c1-7-14-8(4-9(22-7)6-13(19)20)5-10-11(17)2-3-12(18)15(10)16(14)21/h5,7,9,11,17,21H,2-4,6H2,1H3,(H,19,20)/p-1,InChI=1S/C14H15N3O5/c1-3-22-13(18)11-8(2)15-14(19)16-12(11)9-5-4-6-10(7-9)17(20)21/h4-7,12H,3H2,1-2H3,(H2,15,16,19),InChI=1S/C14H15N3O5/c1-3-22-13(18)11-8(2)15-14(19)16-12(11)9-6-4-5-7-10(9)17(20)21/h4-7,12H,3H2,1-2H3,(H2,15,16,19),InChI=1S/C14H15N3O5/c1-3-16(4-2)14(20)10(8-15)5-9-6-11(17(21)22)13(19)12(18)7-9/h5-7,18-19H,3-4H2,1-2H3,InChI=1S/C14H15N3O5/c18-12-4-3-8(7-11(12)17(21)22)6-9-14(20)16-5-1-2-10(16)13(19)15-9/h3-4,7,9-10,18H,1-2,5-6H2,(H,15,19),InChI=1S/C19H15NO3/c1-21-18-11-14(20-16-5-3-2-4-15(16)18)8-6-13-7-9-17-19(10-13)23-12-22-17/h2-11H,12H2,1H3,InChI=1S/C19H15NO3/c1-2-23-19(22)17-18(21)16-14-10-12-6-4-3-5-11(12)9-13(14)7-8-15(16)20-17/h3-10,17,20H,2H2,1H3,InChI=1S/C19H15NO3/c1-12(20-17-9-5-4-8-15(17)13(2)21)16-11-14-7-3-6-10-18(14)23-19(16)22/h3-11H,1-2H3,InChI=1S/C19H15NO3/c1-11(21)20-7-6-13-9-16-19(23-10-22-16)18-14-5-3-2-4-12(14)8-15(20)17(13)18/h2-5,8-9H,6-7,10H2,1H3,InChI=1S/C19H15NO3/c1-2-4-13-12(3-1)14-8-21-9-20-6-5-11-7-15-19(23-10-22-15)17(13)16(11)18(14)20/h1-4,7H,5-6,8-10H2,InChI=1S/C16H19NO3S/c1-3-4-5-11-6-13(16(20)8-14(11)18)15(19)7-12-9-21-10(2)17-12/h6,8-9,18,20H,3-5,7H2,1-2H3,InChI=1S/C19H15NO3/c21-11-5-10-20-17-13-7-2-3-8-14(13)18(22)16(17)12-6-1-4-9-15(12)19(20)23/h1-4,6-9,21H,5,10-11H2,InChI=1S/C19H15NO3/c1-20-11-12(14-5-3-4-6-16(14)20)9-18-19(21)15-8-7-13(22-2)10-17(15)23-18/h3-11H,1-2H3,InChI=1S/C19H15NO3/c1-13(11-14-7-3-2-4-8-14)19(22)20-16-12-18(21)23-17-10-6-5-9-15(16)17/h2-12H,1H3,(H,20,22),InChI=1S/C19H15NO3/c1-11(21)10-20-17-13-7-3-4-8-14(13)18(22)16(17)12-6-2-5-9-15(12)19(20)23/h2-9,11,21H,10H2,1H3,InChI=1S/C19H15NO3/c1-9-5-4-6-13-12(9)7-8-14-16(13)19-17(20-11(3)23-19)15(10(2)21)18(14)22/h4-8,22H,1-3H3,InChI=1S/C19H15NO3/c1-10-7-11(2)17-13(9-16(21)22-15(17)8-10)19-18(20)12-5-3-4-6-14(12)23-19/h3-9H,20H2,1-2H3,InChI=1S/C19H15NO3/c1-2-11-7-8-16-13(9-11)14(10-17(21)22-16)19-18(20)12-5-3-4-6-15(12)23-19/h3-10H,2,20H2,1H3,InChI=1S/C19H15NO3/c1-10-7-13-14(9-17(21)22-16(13)8-11(10)2)19-18(20)12-5-3-4-6-15(12)23-19/h3-9H,20H2,1-2H3,InChI=1S/C19H15NO3/c1-10-7-8-12-14(9-16(21)23-18(12)11(10)2)19-17(20)13-5-3-4-6-15(13)22-19/h3-9H,20H2,1-2H3,InChI=1S/C19H15NO3/c1-10-7-11(2)18-13(8-10)14(9-16(21)23-18)19-17(20)12-5-3-4-6-15(12)22-19/h3-9H,20H2,1-2H3,InChI=1S/C19H15NO3/c1-11-7-13(21)9-16-18(11)19(22)17(23-16)8-12-10-20(2)15-6-4-3-5-14(12)15/h3-10,21H,1-2H3,InChI=1S/C19H15NO3/c1-2-20-11-12(14-5-3-4-6-16(14)20)9-18-19(22)15-8-7-13(21)10-17(15)23-18/h3-11,21H,2H2,1H3,InChI=1S/C19H15NO3/c1-23-17-9-10-18-14(12-17)2-5-15(20-18)6-11-19(22)13-3-7-16(21)8-4-13/h2-12,21H,1H3,InChI=1S/C19H15NO3/c1-23-17-8-9-18-13(12-17)5-6-15(20-18)7-10-19(22)14-3-2-4-16(21)11-14/h2-12,21H,1H3,InChI=1S/C19H15NO3/c1-11-7-15(21)18-16(8-11)23-17(19(18)22)9-12-10-20(2)14-6-4-3-5-13(12)14/h3-10,21H,1-2H3,InChI=1S/C19H15NO3/c1-11-16(21)8-7-14-18(22)17(23-19(11)14)9-12-10-20(2)15-6-4-3-5-13(12)15/h3-10,21H,1-2H3,InChI=1S/C14H16ClN5O/c1-10-4-2-3-5-11(10)16-13-17-12(15)18-14(19-13)20-6-8-21-9-7-20/h2-5H,6-9H2,1H3,(H,16,17,18,19),InChI=1S/C17H14F3NO/c18-17(19,20)15-8-6-13(7-9-15)12-21-11-10-16(22)14-4-2-1-3-5-14/h1-11,21H,12H2,InChI=1S/C19H15NO3/c1-10(2)19(23)20-16-11(3)8-9-14-15(16)18(22)13-7-5-4-6-12(13)17(14)21/h4-9H,1H2,2-3H3,(H,20,23),InChI=1S/C19H15NO3/c21-18(17-11-14-3-1-2-4-16(14)23-17)12-7-9-15(10-8-12)20-19(22)13-5-6-13/h1-4,7-11,13H,5-6H2,(H,20,22) 305.10454170800006,305.10117058000003,305.10117058000003,305.10117058000003,305.10117058000003,305.10306184391004,305.10117058,305.10117058,305.10117058000003,305.10117058,305.10519334,305.10519334,305.10519334,305.10519334,305.10519334,305.108564468,305.10519334,305.10519334,305.10519334,305.10519334,305.10519334,305.10519334,305.10519334,305.10519334,305.10519334,305.10519334,305.10519334,305.10519334,305.10519334,305.10519334,305.10519334,305.10519334,305.104337812,305.102748728,305.10519334,305.10519334 CNP0153096,CNP0274251,CNP0395630,CNP0015431,CNP0121191,CNP0067669,CNP0031361,CNP0124145,CNP0021786,CNP0088407,CNP0211009,CNP0422609,CNP0043205,CNP0291345,CNP0290825,CNP0372731,CNP0227627,CNP0393837,CNP0204197,CNP0364154,CNP0332021,CNP0203482,CNP0387056,CNP0391568,CNP0248332,CNP0404777,CNP0035119,CNP0127275,CNP0173008,CNP0309683,CNP0058007,CNP0393917,CNP0033653,CNP0051987,CNP0061384,CNP0377730 C11H19N3O5S,C14H15N3O5,C14H15N3O5,C14H15N3O5,C14H15N3O5,C16H17O6-,C14H15N3O5,C14H15N3O5,C14H15N3O5,C14H15N3O5,C19H15NO3,C19H15NO3,C19H15NO3,C19H15NO3,C19H15NO3,C16H19NO3S,C19H15NO3,C19H15NO3,C19H15NO3,C19H15NO3,C19H15NO3,C19H15NO3,C19H15NO3,C19H15NO3,C19H15NO3,C19H15NO3,C19H15NO3,C19H15NO3,C19H15NO3,C19H15NO3,C19H15NO3,C19H15NO3,C14H16ClN5O,C17H14F3NO,C19H15NO3,C19H15NO3 nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Benzene and substituted derivatives,nan,nan O=C(OC)C1=CC(OCOC)C(OSC)C(N=NN)C1,O=C(OC)CNC(=O)CC1NC(=O)C=2C=CC=CC2NC1=O,O=C(O)CNC(=O)CNC(=O)CN1C(=O)C=2C=CC=CC2C1,O=C(O)C=1C(=NOC1C(NC(=O)COC)C)C=2C=NC=CC2,O=C(O)C(NC(=O)CCN1C(=O)NC=2C=CC=CC2C1=O)C,O=C([O-])CC1OC(C=2C(O)=C3C(=O)CCC(O)C3=CC2C1)C,O=C(OCC)C1=C(NC(=O)NC1C=2C=CC=C(C2)[N+](=O)[O-])C,O=C(OCC)C1=C(NC(=O)NC1C=2C=CC=CC2[N+](=O)[O-])C,N#CC(=CC1=CC(O)=C(O)C(=C1)[N+](=O)[O-])C(=O)N(CC)CC,O=C1NC(C(=O)N2CCCC12)CC3=CC=C(O)C(=C3)[N+](=O)[O-],N=1C(C=CC2=CC=C3OCOC3=C2)=CC(OC)=C4C=CC=CC14,O=C(OCC)C1NC=2C=CC3=CC=4C=CC=CC4C=C3C2C1=O,O=C1OC=2C=CC=CC2C=C1C(=NC=3C=CC=CC3C(=O)C)C,O=C(N1C2=CC=3C=CC=CC3C=4C=5OCOC5C=C(C24)CC1)C,O1C=2C=C3C=4C(C2OC1)=C5C=CC=CC5=C6C4N(COC6)CC3,O=C(C=1C=C(C(O)=CC1O)CCCC)CC=2N=C(SC2)C,O=C1C=2C=CC=CC2C3=C1C=4C=CC=CC4C(=O)N3CCCO,O=C1C(OC2=CC(OC)=CC=C21)=CC3=CN(C=4C=CC=CC34)C,O=C1OC=2C=CC=CC2C(=C1)NC(=O)C(=CC=3C=CC=CC3)C,O=C1C=2C=CC=CC2C3=C1C=4C=CC=CC4C(=O)N3CC(O)C,O=C(C1=C(O)C2=CC=C3C(C=CC=C3C)=C2C=4OC(=NC41)C)C,O=C1OC2=CC(=CC(=C2C(=C1)C=3OC=4C=CC=CC4C3N)C)C,O=C1OC=2C=CC(=CC2C(=C1)C=3OC=4C=CC=CC4C3N)CC,O=C1OC=2C=C(C(=CC2C(=C1)C=3OC=4C=CC=CC4C3N)C)C,O=C1OC2=C(C=CC(=C2C)C)C(=C1)C=3OC=4C=CC=CC4C3N,O=C1OC2=C(C=C(C=C2C)C)C(=C1)C=3OC=4C=CC=CC4C3N,O=C1C(OC2=CC(O)=CC(=C21)C)=CC3=CN(C=4C=CC=CC34)C,O=C1C(OC2=CC(O)=CC=C21)=CC3=CN(C=4C=CC=CC34)CC,O=C(C=CC=1N=C2C=CC(OC)=CC2=CC1)C3=CC=C(O)C=C3,O=C(C=CC=1N=C2C=CC(OC)=CC2=CC1)C=3C=CC=C(O)C3,O=C1C(OC2=CC(=CC(O)=C21)C)=CC3=CN(C=4C=CC=CC34)C,O=C1C(OC=2C1=CC=C(O)C2C)=CC3=CN(C=4C=CC=CC34)C,ClC=1N=C(N=C(N1)N2CCOCC2)NC=3C=CC=CC3C,O=C(C=CNCC1=CC=C(C=C1)C(F)(F)F)C=2C=CC=CC2,O=C(NC=1C(=CC=C2C(=O)C=3C=CC=CC3C(=O)C21)C)C(=C)C,O=C(C=1OC=2C=CC=CC2C1)C3=CC=C(C=C3)NC(=O)C4CC4 523,523,523,523,523,523,523,523,523,523,523,523,523,523,523,523,523,523,523,523,523,523,523,523,523,523,523,523,523,523,523,523,523,523,523,523 1.0,0.9618527236697101,0.9516424937911181,0.9246107396982515,0.90205455698913,0.9024258715477732,0.8948589146485783,0.8941635769090168,0.8541690572973476,0.8499838502443939,0.947336054111658,0.847469393570837,0.8345874392415356,0.8652431048989585,0.8361759184750929,0.8106855420371987,0.8992052450424114,0.8227380293171288,0.758877195906541,0.8665850335786355,0.7612064950607216,0.7547193775697313,0.7518309129930967,0.7538193852519152,0.7534594540804197,0.7529621276149219,0.7710904675926437,0.7667967720904829,0.7763322406334024,0.7738482111259539,0.7451829867517161,0.7422430430610454,0.680824967840089,0.6393751364890803,0.6479596470044728,0.6073748959953273 1.0,0.9864297128943844,0.9841064409355414,0.931038006527156,0.9309941645396476,0.8679188200734943,0.8661140213536225,0.7983896594659683,0.2750705745831539 InChI=1S/C15H15NO4/c1-2-20-15(19)11-13(17)10-7-3-5-9-6-4-8-16(12(9)10)14(11)18/h3,5,7,18H,2,4,6,8H2,1H3/p-1,InChI=1S/C18H12N2O/c21-18-15(14-5-1-2-6-17(14)20-18)11-12-7-8-16-13(10-12)4-3-9-19-16/h1-11H,(H,20,21),InChI=1S/C9H11N5O5/c10-9-13-5-4(7(17)14-9)12-6(16)2(11-5)1-3(15)8(18)19/h1,4-5,9,11,13H,10H2,(H,12,16)(H,14,17)(H,18,19)/p+3,InChI=1S/C16H17O2P/c17-19(18-13-14-11-12-14,15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-10,14H,11-13H2,InChI=1S/C15H16N2OS/c18-14-4-3-12(13-2-1-5-19-13)15-11-6-10(7-16-8-11)9-17(14)15/h1-5,10-11,16H,6-9H2,InChI=1S/C18H12N2O/c19-12-14-8-4-10-16-15(14)9-5-11-17(16)20-18(21)13-6-2-1-3-7-13/h1-11H,(H,20,21),InChI=1S/C18H12N2O/c21-18-13-6-2-4-8-15(13)20-10-9-12-11-5-1-3-7-14(11)19-16(12)17(18)20/h1-10,12,19H,InChI=1S/C15H16N2OS/c18-15(10-5-6-10)17-8-7-11(9-17)14-16-12-3-1-2-4-13(12)19-14/h1-4,10-11H,5-9H2,InChI=1S/C18H12N2O/c1-21-15-10-11-7-9-20-14-5-3-2-4-12(14)13-6-8-19-17(15)16(13)18(11)20/h2-10H,1H3 272.09283150791003,272.094963004,272.09784780827,272.09661641400004,272.098334132,272.094963004,272.094963004,272.098334132,272.094963004 CNP0027647,CNP0397795,CNP0101044,CNP0037815,CNP0006900,CNP0263137,CNP0018660,CNP0014161,CNP0287380 C15H14NO4-,C18H12N2O,C9H14N5O5+3,C16H17O2P,C15H16N2OS,C18H12N2O,C18H12N2O,C15H16N2OS,C18H12N2O Quinolines and derivatives,Quinolines and derivatives,nan,nan,Lupin alkaloids,nan,nan,nan,nan O=C(OCC)C=1C(=O)C2=CC=CC3=C2N(C1[O-])CCC3,O=C1NC=2C=CC=CC2C1=CC3=CC=C4N=CC=CC4=C3,O=C(O)C(=O)C=C1C(=O)[NH2+]C2C(=O)NC(N)[NH2+]C2[NH2+]1,O=P(OCC1CC1)(C=2C=CC=CC2)C=3C=CC=CC3,O=C1C=CC(C=2SC=CC2)=C3N1CC4CNCC3C4,N#CC1=CC=CC=2C(=CC=CC12)NC(=O)C=3C=CC=CC3,O=C1C=2C=CC=CC2N3C=CC4C=5C=CC=CC5NC4=C13,O=C(N1CCC(C2=NC=3C=CC=CC3S2)C1)C4CC4,N=1C=CC=2C=3C=CC=CC3N4C=CC=5C=C(OC)C1C2C54 572,572,572,572,572,572,572,572,572 1.0,0.9865222054767335,0.9716622197125429,0.9374526053545434,0.9481438882315453,0.9117580000606117,0.9151630673398766,0.8665320277436945,0.5729433411116447 1.0,0.9906715121881152,0.9866519139391412,0.986277022062973,0.9122296275644692,0.9085537167732924,0.8851604396254036,0.8851604396254036,0.8527397325750444,0.8407782477780986,0.7674050328050818,0.6270796902569974,0.4155152335741403,0.4125534617088436,0.3343135632370962 InChI=1S/C15H12O5/c1-7-3-8-4-9-5-10(19-2)6-11(16)12(9)14(17)13(8)15(18)20-7/h3-6,16-17H,1-2H3/p+1,InChI=1S/C13H11N3O4/c14-11-9(18)5-7(12(19)10(11)13(15)20)16-6-3-1-2-4-8(6)17/h1-5,16-17H,14H2,(H2,15,20),InChI=1S/C12H16ClNO4/c1-16-10-7-9(14)8(12(15)17-2)6-11(10)18-5-3-4-13/h6-7H,3-5,14H2,1-2H3,InChI=1S/C13H11N3O4/c14-11-9(18)5-7(12(19)10(11)13(15)20)16-6-3-1-2-4-8(6)17/h1-5,14,16-17,19H,(H2,15,20),InChI=1S/C15H14O5/c16-11-6-9(7-12(17)8-11)4-5-10-2-1-3-13(18)14(10)15(19)20/h1-3,6-8,16-18H,4-5H2,(H,19,20)/p-1,InChI=1S/C15H12O5/c1-7-3-10(16)14-12(20-7)5-8-4-9(19-2)6-11(17)13(8)15(14)18/h3-6,17-18H,1-2H3/p+1,InChI=1S/C13H11N3O4/c1-9-2-7-12(20-9)8-14-15-13(17)10-3-5-11(6-4-10)16(18)19/h2-8H,1H3,(H,15,17),InChI=1S/C13H11N3O4/c1-9-5-6-12(20-9)8-14-15-13(17)10-3-2-4-11(7-10)16(18)19/h2-8H,1H3,(H,15,17),InChI=1S/C13H11N3O4/c1-9-2-4-10(5-3-9)14-12-7-6-11(15(17)18)8-13(12)16(19)20/h2-8,14H,1H3,InChI=1S/C10H15N3O4S/c11-7-3-4-8-12-18(16,17)10-6-2-1-5-9(10)13(14)15/h1-2,5-6,12H,3-4,7-8,11H2,InChI=1S/C11H16NO5P/c12-11(10(13)14,6-7-18(15,16)17)8-9-4-2-1-3-5-9/h1-5H,6-8,12H2,(H,13,14)(H2,15,16,17),InChI=1S/C10H15N3O4S/c1-12-6-11-7-4-8(10(14)17-2)13(5-9(7)12)18(3,15)16/h6,8H,4-5H2,1-3H3,InChI=1S/C15H15NO2S/c1-3-10-8-9-13(19(2,17)18)14-11-6-4-5-7-12(11)16-15(10)14/h4-9,16H,3H2,1-2H3,InChI=1S/C15H15NO2S/c1-12-7-9-14(10-8-12)19(17,18)16-11-15(16)13-5-3-2-4-6-13/h2-10,15H,11H2,1H3,InChI=1S/C15H15NO2S/c16-14(17)11-19(18)15(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,15H,11H2,(H2,16,17) 273.07574993609,273.074955832,273.076785672,273.074955832,273.07684709591,273.07574993609,273.074955832,273.074955832,273.074955832,273.07832696,273.076609242,273.07832696,273.08234972,273.08234972,273.08234972 CNP0093785,CNP0151230,CNP0039289,CNP0074012,CNP0024240,CNP0094645,CNP0183876,CNP0271228,CNP0057007,CNP0138712,CNP0301648,CNP0210773,CNP0144966,CNP0044036,CNP0339865 C15H13O5+,C13H11N3O4,C12H16ClNO4,C13H11N3O4,C15H13O5-,C15H13O5+,C13H11N3O4,C13H11N3O4,C13H11N3O4,C10H15N3O4S,C11H16NO5P,C10H15N3O4S,C15H15NO2S,C15H15NO2S,C15H15NO2S nan,nan,nan,nan,nan,Naphthopyrans,nan,nan,nan,nan,nan,nan,nan,nan,nan O=C1[OH+]C(=CC=2C=C3C=C(OC)C=C(O)C3=C(O)C12)C,O=C(N)C=1C(=O)C(=CC(=O)C1N)NC=2C=CC=CC2O,O=C(OC)C1=CC(OCCCCl)=C(OC)C=C1N,O=C(N)C=1C(=N)C(=O)C=C(NC=2C=CC=CC2O)C1O,O=C([O-])C=1C(O)=CC=CC1CCC=2C=C(O)C=C(O)C2,O=C1C=C([OH+]C2=CC=3C=C(OC)C=C(O)C3C(O)=C12)C,O=C(NN=CC=1OC(=CC1)C)C2=CC=C(C=C2)[N+](=O)[O-],O=C(NN=CC=1OC(=CC1)C)C2=CC=CC(=C2)[N+](=O)[O-],O=[N+]([O-])C1=CC=C(NC2=CC=C(C=C2)C)C(=C1)[N+](=O)[O-],O=[N+]([O-])C=1C=CC=CC1S(=O)(=O)NCCCCN,O=C(O)C(N)(CC=1C=CC=CC1)CCP(=O)(O)O,O=C(OC)C1N(CC2=C(N=CN2C)C1)S(=O)(=O)C,O=S(=O)(C1=CC=C(C=2NC=3C=CC=CC3C12)CC)C,O=S(=O)(C1=CC=C(C=C1)C)N2CC2C=3C=CC=CC3,O=C(N)CS(=O)C(C=1C=CC=CC1)C=2C=CC=CC2 589,589,589,589,589,589,589,589,589,589,589,589,589,589,589 0.9959406267094356,0.9832510180695199,1.0,0.9799408503823253,0.9515629270923718,0.9487533056914048,0.9250280567465947,0.9250042535786372,0.9064980522663842,0.8962671220514034,0.8692353428494469,0.8002883168714188,0.7061613989154945,0.6854804029772165,0.6504584786433584 1.0 InChI=1S/C17H9NO3/c19-16-11-4-2-1-3-10(11)14-13-9(5-6-18-15(13)16)7-12-17(14)21-8-20-12/h1-7H,8H2 CCMSLIB00010007728 nan C1OC2=C(O1)C3=C4C(=C2)C=CN=C4C(=O)C5=CC=CC=C53 706 1.0 1.0,0.9331815061305364,0.9156321295517912,0.8886926247254254,0.8872801425774844,0.8781600986382845,0.8646354788698805,0.8646354788698805,0.8536034281708953,0.8532195029422207,0.8396632674302094,0.8104460136286057,0.8064376667828154,0.8035524948675707,0.8017882395626996,0.7952478281335685,0.7921267928182905,0.7882354420713635,0.7864779612267435,0.7775630140789709,0.7722838020576674,0.7686614141132495,0.7664526275738424,0.7655192515584363,0.7429235733100124,0.7429235733100124,0.7194975372839664,0.7189866128949615,0.714008272463116,0.714008272463116,0.6779617903636525,0.6775851557078292,0.6769484330201615,0.6723932991980335,0.6701192913175449,0.6603605633456698,0.6583965972421848,0.6518703077260969,0.6304560989287458,0.627373172039446,0.627373172039446,0.6248988302541235,0.6153532807691802,0.608619448047117,0.5898986627919276,0.5888549023650814,0.5881818215583446,0.5818875642962176,0.5792775004787053,0.5759942873722882,0.5699127868234056,0.552173603662714,0.552173603662714,0.5519763046812215,0.5494979455951792,0.5494979455951792,0.5313684900421701,0.5144417917318597,0.5085452509041924,0.5029495856089559,0.4990928458543304,0.4980619921669597,0.4980619921669597,0.496439375896412,0.4935907259319593,0.4920762086152234,0.4633337852275742,0.4586104921422606,0.4586104921422606,0.4561055152947445,0.4404155011848001,0.4404155011848001,0.4305776865549079,0.4178630123925441,0.410751522430496,0.3776617468433129,0.3592019527202472,0.3588101383369599,0.3241092402777377,0.2962125778742032,0.2946664706092866 InChI=1S/C21H21N3O5/c1-29-20(27)15-7-9-16(10-8-15)22-18(25)13-17-19(26)24(21(28)23-17)12-11-14-5-3-2-4-6-14/h2-10,17H,11-13H2,1H3,(H,22,25)(H,23,28),InChI=1S/C21H21N3O5/c25-19(22-12-15-6-7-17-18(10-15)29-13-28-17)11-16-20(26)24(21(27)23-16)9-8-14-4-2-1-3-5-14/h1-7,10,16H,8-9,11-13H2,(H,22,25)(H,23,27),InChI=1S/C21H21N3O5/c1-2-29-21(28)13-7-9-14(10-8-13)22-18(25)12-11-17-20(27)23-16-6-4-3-5-15(16)19(26)24-17/h3-10,17H,2,11-12H2,1H3,(H,22,25)(H,23,27)(H,24,26),InChI=1S/C21H21N3O5/c1-29-14-8-6-13(7-9-14)18(25)12-22-19(26)11-10-17-21(28)23-16-5-3-2-4-15(16)20(27)24-17/h2-9,17H,10-12H2,1H3,(H,22,26)(H,23,28)(H,24,27),InChI=1S/C21H21N3O5/c25-18(22-17(20(27)28)13-14-7-2-1-3-8-14)11-6-12-24-19(26)15-9-4-5-10-16(15)23-21(24)29/h1-5,7-10,17H,6,11-13H2,(H,22,25)(H,23,29)(H,27,28),InChI=1S/C23H22O6/c1-23(9-5-8-14-6-3-2-4-7-14)20(26)11-16-18(29-23)12-19-21(22(16)27)17(25)10-15(13-24)28-19/h2-8,10,12,20,24,26-27H,9,11,13H2,1H3/p+1,InChI=1S/C26H21NO3/c1-17-7-9-18(10-8-17)16-29-20-11-12-22-24(14-20)30-25(26(22)28)13-19-15-27(2)23-6-4-3-5-21(19)23/h3-15H,16H2,1-2H3,InChI=1S/C26H21NO3/c1-17-7-3-4-8-18(17)16-29-20-11-12-22-24(14-20)30-25(26(22)28)13-19-15-27(2)23-10-6-5-9-21(19)23/h3-15H,16H2,1-2H3,InChI=1S/C21H21N3O5/c25-19(22-11-15-6-8-17-18(10-15)29-13-28-17)9-7-16-20(26)24(21(27)23-16)12-14-4-2-1-3-5-14/h1-6,8,10,16H,7,9,11-13H2,(H,22,25)(H,23,27),InChI=1S/C21H21N3O5/c1-29-15-8-6-13(7-9-15)22-19(26)12-24-17-5-3-2-4-16(17)20(27)23-11-14(25)10-18(23)21(24)28/h2-9,14,18,25H,10-12H2,1H3,(H,22,26),InChI=1S/C21H21N3O5/c25-19(22-15-6-8-17-18(12-15)29-11-10-28-17)9-7-16-20(26)24(21(27)23-16)13-14-4-2-1-3-5-14/h1-6,8,12,16H,7,9-11,13H2,(H,22,25)(H,23,27),InChI=1S/C21H21N3O5/c1-27-20(25)17(10-13-12-22-16-5-3-2-4-15(13)16)24-21(26)23-14-6-7-18-19(11-14)29-9-8-28-18/h2-7,11-12,17,22H,8-10H2,1H3,(H2,23,24,26),InChI=1S/C23H23ClN2O2/c24-20-8-9-22-21(16-20)19(15-23(27)28-22)17-26-13-11-25(12-14-26)10-4-7-18-5-2-1-3-6-18/h1-9,15-16H,10-14,17H2/p+1,InChI=1S/C18H25N3O5S/c1-26-14-5-3-12(4-6-14)10-21-17(24)15(20-18(21)25)9-16(23)19-13(11-22)7-8-27-2/h3-6,13,15,22H,7-11H2,1-2H3,(H,19,23)(H,20,25),InChI=1S/C21H21N3O5/c1-28-19(25)15-8-4-6-10-17(15)23-21(27)24-18(20(26)29-2)11-13-12-22-16-9-5-3-7-14(13)16/h3-10,12,18,22H,11H2,1-2H3,(H2,23,24,27),InChI=1S/C21H21N3O5/c1-13-23-16-10-19(29-3)18(28-2)9-15(16)21(27)24(13)12-20(26)22-11-17(25)14-7-5-4-6-8-14/h4-10H,11-12H2,1-3H3,(H,22,26),InChI=1S/C21H21N3O5/c1-12(2)17(18(25)23-16(20(27)28)13-8-4-3-5-9-13)24-19(26)14-10-6-7-11-15(14)22-21(24)29/h3-12,16-17H,1-2H3,(H,22,29)(H,23,25)(H,27,28),InChI=1S/C23H24O6/c1-4-28-23(26)22(16(2)24)19(25)12-10-17-11-13-20(27-3)21(14-17)29-15-18-8-6-5-7-9-18/h5-14,26H,4,15H2,1-3H3/p-1,InChI=1S/C21H21N3O5/c25-20-18(22-8-12-5-6-15-16(7-12)28-11-27-15)17-9-26-21(29-17)19(20)24-10-23-13-3-1-2-4-14(13)24/h1-7,10,17-22,25H,8-9,11H2,InChI=1S/C18H25N3O5S/c1-25-11-17(22)19-9-15-10-26-8-7-21(15)18(12-19)13-20(14-18)27(23,24)16-5-3-2-4-6-16/h2-6,15H,7-14H2,1H3,InChI=1S/C18H25N3O5S/c1-27(23,24)20-9-15-10-25-8-7-21(15)18(14-20)12-19(13-18)17(22)11-26-16-5-3-2-4-6-16/h2-6,15H,7-14H2,1H3,InChI=1S/C21H21N3O5/c1-26-16-5-2-13(3-6-16)10-24-11-15(25)9-17(24)21-22-20(23-29-21)14-4-7-18-19(8-14)28-12-27-18/h2-8,15,17,25H,9-12H2,1H3,InChI=1S/C21H21N3O5/c1-28-17-8-6-14(7-9-17)19-22-20(29-23-19)18-10-16(25)12-24(18)11-13-2-4-15(5-3-13)21(26)27/h2-9,16,18,25H,10-12H2,1H3,(H,26,27),InChI=1S/C21H21N3O5/c1-29-21(28)17(11-13-7-3-2-4-8-13)22-18(25)12-16-20(27)23-15-10-6-5-9-14(15)19(26)24-16/h2-10,16-17H,11-12H2,1H3,(H,22,25)(H,23,27)(H,24,26),InChI=1S/C26H21NO3/c1-2-30-16-13-11-15(12-14-16)27-25(28)23-21-17-7-3-4-8-18(17)22(24(23)26(27)29)20-10-6-5-9-19(20)21/h3-14,21-24H,2H2,1H3,InChI=1S/C26H21NO3/c1-2-30-20-14-8-7-13-19(20)27-25(28)23-21-15-9-3-4-10-16(15)22(24(23)26(27)29)18-12-6-5-11-17(18)21/h3-14,21-24H,2H2,1H3,InChI=1S/C21H21N3O5/c1-14(25)15-5-4-6-16(11-15)22-21(26)28-17-12-24(9-10-27-13-17)20-23-18-7-2-3-8-19(18)29-20/h2-8,11,17H,9-10,12-13H2,1H3,(H,22,26),InChI=1S/C18H25N3O5S/c1-11-19-14-8-16(26-3)15(25-2)7-13(14)18(24)21(11)9-17(23)20-12(10-22)5-6-27-4/h7-8,12,22H,5-6,9-10H2,1-4H3,(H,20,23),InChI=1S/C21H21N3O5/c25-19(23-12-21(27)28)11-22-20(26)13-24-9-8-16-6-7-17(10-18(16)24)29-14-15-4-2-1-3-5-15/h1-10H,11-14H2,(H,22,26)(H,23,25)(H,27,28),InChI=1S/C21H21N3O5/c25-19(23-12-21(27)28)11-22-20(26)13-24-9-8-16-10-17(6-7-18(16)24)29-14-15-4-2-1-3-5-15/h1-10H,11-14H2,(H,22,26)(H,23,25)(H,27,28),InChI=1S/C19H18N6O4/c1-25-9-12(22-18(26)13-8-20-4-5-21-13)7-14(25)19-23-17(24-29-19)11-2-3-15-16(6-11)28-10-27-15/h2-6,8,12,14H,7,9-10H2,1H3,(H,22,26)/p+1,InChI=1S/C19H25NO8/c1-2-26-18(25)13(7-10-8-20-12-6-4-3-5-11(10)12)27-19-17(24)16(23)15(22)14(9-21)28-19/h3-6,8,13-17,19-24H,2,7,9H2,1H3,InChI=1S/C21H21N3O5/c1-23-19(26)14-6-4-5-7-15(14)24-18(25)10-11-21(23,24)20(27)22-13-8-9-16(28-2)17(12-13)29-3/h4-9,12H,10-11H2,1-3H3,(H,22,27),InChI=1S/C26H21NO3/c1-17-23(29-16-18-8-4-3-5-9-18)13-12-21-25(28)24(30-26(17)21)14-19-15-27(2)22-11-7-6-10-20(19)22/h3-15H,16H2,1-2H3,InChI=1S/C26H21NO3/c1-16-13-17-11-12-22(29)25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CNP0288123,CNP0403028,CNP0199991,CNP0400956,CNP0277881,CNP0159040,CNP0043938,CNP0287929,CNP0393234,CNP0248057,CNP0336847,CNP0397348,CNP0132505,CNP0406219,CNP0390322,CNP0407444,CNP0386989,CNP0300577,CNP0006379,CNP0005990,CNP0005903,CNP0013152,CNP0033261,CNP0241025,CNP0044700,CNP0316883,CNP0014550,CNP0408088,CNP0282913,CNP0389923,CNP0095738,CNP0305605,CNP0397655,CNP0131275,CNP0434673,CNP0400060,CNP0342855,CNP0140657,CNP0285826,CNP0054629,CNP0063277,CNP0345499,CNP0380168,CNP0173635,CNP0348383,CNP0400169,CNP0325196,CNP0257508,CNP0067535,CNP0381603,CNP0335808,CNP0182600,CNP0371668,CNP0394225,CNP0059232,CNP0284947,CNP0396574,CNP0294351,CNP0288496,CNP0403666,CNP0400732,CNP0311830,CNP0411828,CNP0016407,CNP0389905,CNP0394214,CNP0085289,CNP0302276,CNP0401135,CNP0394313,CNP0337394,CNP0341652,CNP0401004,CNP0015148,CNP0007465,CNP0093753,CNP0408772,CNP0233601,CNP0010198,CNP0096545,CNP0013228 C21H21N3O5,C21H21N3O5,C21H21N3O5,C21H21N3O5,C21H21N3O5,C23H23O6+,C26H21NO3,C26H21NO3,C21H21N3O5,C21H21N3O5,C21H21N3O5,C21H21N3O5,C23H24ClN2O2+,C18H25N3O5S,C21H21N3O5,C21H21N3O5,C21H21N3O5,C23H23O6-,C21H21N3O5,C18H25N3O5S,C18H25N3O5S,C21H21N3O5,C21H21N3O5,C21H21N3O5,C26H21NO3,C26H21NO3,C21H21N3O5,C18H25N3O5S,C21H21N3O5,C21H21N3O5,C19H19N6O4+,C19H25NO8,C21H21N3O5,C26H21NO3,C26H21NO3,C21H21N3O5,C26H21NO3,C21H21N3O5,C21H21N3O5,C26H21NO3,C26H21NO3,C21H21N3O5,C21H21N3O5,C21H21N3O5,C21H21N3O5,C23H22FNO4,C21H21N3O5,C21H21N3O5,C21H21N3O5,C20H26ClNO5,C23H22FNO4,C21H21N3O5,C21H21N3O5,C21H21N3O5,C21H21N3O5,C21H21N3O5,C21H21N3O5,C18H25N3O5S,C21H21N3O5,C21H21N3O5,C21H21N3O5,C21H21N3O5,C21H21N3O5,C18H25N3O5S,C21H21N3O5,C21H21N3O5,C26H21NO3,C21H21N3O5,C21H21N3O5,C21H21N3O5,C19H25NO8,C19H25NO8,C21H21N3O5,C18H25N3O5S,C18H25N3O5S,C19H25NO8,C21H22ClN5O,C15H21N7O6,C21H21N3O5,C18H25N3O5S,C23H23ClFN3 nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Diazanaphthalenes,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Aurone flavonoids,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Indoles and derivatives,nan,nan,Carboxylic acids and derivatives,nan 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InChI=1S/C13H13N3O2/c17-12-7-15-13(18)11(16-12)5-8-6-14-10-4-2-1-3-9(8)10/h1-4,6,11,14H,5,7H2,(H,15,18)(H,16,17),InChI=1S/C13H13N3O2/c1-7(11-12(17)16-13(14)18-11)9-6-15-10-5-3-2-4-8(9)10/h2-7,11,15H,1H3,(H2,14,16,17),InChI=1S/C13H13N3O2/c1-8-2-3-10-9(6-8)11-12(15-10)13(18)16(4-5-17)7-14-11/h2-3,6-7,15,17H,4-5H2,1H3,InChI=1S/C10H17N3O2S/c11-8(14)4-2-1-3-7-9-6(5-16-7)12-10(15)13-9/h6-7,9H,1-5H2,(H2,11,14)(H2,12,13,15),InChI=1S/C13H13N3O2/c1-2-10-11(18-7-17-10)5-8(1)12-13-9(3-4-14-12)15-6-16-13/h1-2,5-6,12,14H,3-4,7H2,(H,15,16),InChI=1S/C13H13N3O2/c1-13(2)7-8-5-3-4-6-9(8)10-14-11(17)15-12(18)16(10)13/h3-6H,7H2,1-2H3,(H,15,17,18),InChI=1S/C13H13N3O2/c1-9-2-4-10(5-3-9)15-13-7-6-11(16(17)18)8-12(13)14/h2-8,15H,14H2,1H3,InChI=1S/C10H17N3O2S/c1-6(12-13-9(11)16)4-7-5-10(2,3)15-8(7)14/h7H,4-5H2,1-3H3,(H3,11,13,16),InChI=1S/C18H13N/c1-2-7-13(8-3-1)14-10-6-11-16-15-9-4-5-12-17(15)19-18(14)16/h1-12,19H,InChI=1S/C13H13N3O2/c1-17-11-7-10(9-15-18-2)16-13(8-11)12-5-3-4-6-14-12/h3-9H,1-2H3,InChI=1S/C13H13N3O2/c1-9(17)15-8-10-6-11(18)7-13(16-10)12-4-2-3-5-14-12/h2-7H,8H2,1H3,(H,15,17)(H,16,18),InChI=1S/C18H13N/c19-18-11-14-9-12-5-1-2-6-13(12)10-17(14)15-7-3-4-8-16(15)18/h1-11H,19H2,InChI=1S/C13H13N3O2/c1-4-16-6-14-10-9-7(2)5-8(3)15-12(9)18-11(10)13(16)17/h5-6H,4H2,1-3H3,InChI=1S/C10H16N2O5/c13-8(14)4-3-7(10(16)17)12-9(15)6-2-1-5-11-6/h6-7,11H,1-5H2,(H,12,15)(H,13,14)(H,16,17)/p-1,InChI=1S/C13H13N3O2/c14-8-5-9-11-7(6-15-12(11)13(8)17)4-10-16(9)2-1-3-18-10/h5-6,10,14-15H,1-4H2,InChI=1S/C10H17N3O2S/c1-13(2,3)8(9(14)15)5-7-6-11-10(12-7)16-4/h6,8H,5H2,1-4H3,(H-,11,12,14,15),InChI=1S/C13H13N3O2/c1-18-8-2-3-11-9(6-8)12-10(7-16-11)13(17)15-5-4-14-12/h2-3,6-7,14H,4-5H2,1H3,(H,15,17),InChI=1S/C13H13N3O2/c1-18-8-2-3-9-11(6-8)16-7-10-12(9)14-4-5-15-13(10)17/h2-3,6-7,14H,4-5H2,1H3,(H,15,17),InChI=1S/C13H13N3O2/c1-18-10-4-2-3-8-11-9(7-16-12(8)10)13(17)15-6-5-14-11/h2-4,7,14H,5-6H2,1H3,(H,15,17),InChI=1S/C13H13N3O2/c1-15-9-7-14-16(2)12(9)13(17)8-5-4-6-10(18-3)11(8)15/h4-7H,1-3H3,InChI=1S/C15H16O3/c1-2-3-4-9-12-13(16)10-7-5-6-8-11(10)14(17)15(12)18/h5-8,18H,2-4,9H2,1H3/p-1,InChI=1S/C15H16O3/c1-9(2)7-8-12-13(16)10-5-3-4-6-11(10)14(17)15(12)18/h3-6,9,18H,7-8H2,1-2H3/p-1 243.100776656,243.100776656,243.100776656,243.104147784,243.100776656,243.100776656,243.100776656,243.104147784,243.104799416,243.100776656,243.100776656,243.104799416,243.100776656,243.09864515991,243.100776656,243.104147784,243.100776656,243.100776656,243.100776656,243.100776656,243.10266791991,243.10266791991 CNP0362548,CNP0082118,CNP0296088,CNP0318325,CNP0392674,CNP0369133,CNP0281878,CNP0164731,CNP0095267,CNP0077764,CNP0190832,CNP0277783,CNP0396599,CNP0036028,CNP0212303,CNP0417174,CNP0246814,CNP0398844,CNP0399314,CNP0246120,CNP0116489,CNP0143589 C13H13N3O2,C13H13N3O2,C13H13N3O2,C10H17N3O2S,C13H13N3O2,C13H13N3O2,C13H13N3O2,C10H17N3O2S,C18H13N,C13H13N3O2,C13H13N3O2,C18H13N,C13H13N3O2,C10H15N2O5-,C13H13N3O2,C10H17N3O2S,C13H13N3O2,C13H13N3O2,C13H13N3O2,C13H13N3O2,C15H15O3-,C15H15O3- nan,nan,Pyrrolopyrimidines,nan,nan,Triazines,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Quinolines and derivatives,nan,nan,nan,nan,nan O=C1NC(C(=O)NC1)CC2=CNC=3C=CC=CC32,O=C1N=C(OC1C(C2=CNC=3C=CC=CC32)C)N,O=C1C=2NC3=CC=C(C=C3C2N=CN1CCO)C,O=C1NC2CSC(CCCCC(=O)N)C2N1,N1=CNC2=C1CCNC2C3=CC=C4OCOC4=C3,O=C1N=C2C=3C=CC=CC3CC(N2C(=O)N1)(C)C,O=[N+]([O-])C1=CC=C(NC2=CC=C(C=C2)C)C(N)=C1,O=C1OC(C)(C)CC1CC(=NNC(=S)N)C,C=1C=CC(=CC1)C=2C=CC=C3C=4C=CC=CC4NC23,N(OC)=CC1=NC(=CC(OC)=C1)C2=NC=CC=C2,O=C(NCC1=NC(=CC(O)=C1)C2=NC=CC=C2)C,NC1=CC2=CC=3C=CC=CC3C=C2C=4C=CC=CC14,O=C1C=2OC3=NC(=CC(=C3C2N=CN1CC)C)C,O=C([O-])CCC(NC(=O)C1CCC[NH2+]1)C(=O)[O-],O=C1C(=N)C=C2C3=C1NC=C3CC4OCCCN24,O=C([O-])C(CC1=CN=C(SC)N1)[N+](C)(C)C,O=C1NCCNC=2C1=CN=C3C=CC(OC)=CC32,O=C1NCCNC=2C1=CN=C3C=C(OC)C=CC32,O=C1NCCNC=2C1=CN=C3C(OC)=CC=CC32,O=C1C=2C=CC=C(OC)C2N(C=3C=NN(C13)C)C,O=C1C([O-])=C(C(=O)C=2C=CC=CC12)CCCCC,O=C1C([O-])=C(C(=O)C=2C=CC=CC12)CCC(C)C 309,309,309,309,309,309,309,309,309,309,309,309,309,309,309,309,309,309,309,309,309,309 1.0,0.7664052545786083,0.7178164825797233,0.6331570484535773,0.6084490458526453,0.5985231658350209,0.5903824679477867,0.5687486783677302,0.5766221434248541,0.5668393022448592,0.5652041956785059,0.5273611550428208,0.5472525855155208,0.47565660231666,0.44399414312862145,0.43986266573415284,0.44374723112082903,0.44616435463617915,0.4433569989119705,0.4199520362126162,0.39130453590672076,0.3919077960727518 1.0,0.9870698164638386,0.9683949119124208,0.9683949119124208,0.8148141267020256,0.7401580440091345,0.7168922276432673,0.64256953209242,0.626840251618471,0.6151529368919374,0.5817256679325773,0.5793000180723827,0.5490610744155989,0.5320444475170264,0.3978468074777127,0.3315244845118693,0.2217560008392716,0.2130026626702757,0.2075747514462899,0.2006511478021199,0.197152600387415,0.1171968346724635,0.1171968346724635,0.1171968346724635,0.1156880497067345,0.0598135927306281 InChI=1S/C17H21N3O2/c1-11(20-17(22)14-6-4-8-18-16(14)21)9-12-10-19-15-7-3-2-5-13(12)15/h2-3,5,7,10-11,14,19H,4,6,8-9H2,1H3,(H,18,21)(H,20,22),InChI=1S/C17H21N3O2/c1-11(2)9-15-16(21)20(17(22)19-15)8-7-12-10-18-14-6-4-3-5-13(12)14/h3-6,10-11,15,18H,7-9H2,1-2H3,(H,19,22),InChI=1S/C17H21N3O2/c1-10(2)7-14-16(21)20-15(17(22)19-14)8-11-9-18-13-6-4-3-5-12(11)13/h3-6,9-10,14-15,18H,7-8H2,1-2H3,(H,19,22)(H,20,21),InChI=1S/C17H21N3O2/c1-3-10(2)15-17(22)19-14(16(21)20-15)8-11-9-18-13-7-5-4-6-12(11)13/h4-7,9-10,14-15,18H,3,8H2,1-2H3,(H,19,22)(H,20,21),InChI=1S/C17H21N3O2/c1-12(2)10-16(21)18-8-9-19-17(22)15-11-13-6-4-5-7-14(13)20(15)3/h4-7,10-11H,8-9H2,1-3H3,(H,18,21)(H,19,22),InChI=1S/C17H21N3O2/c1-11(2)18-17(22)19(3)10-14-9-13-6-4-5-12-7-8-20(15(12)13)16(14)21/h4-6,9,11H,7-8,10H2,1-3H3,(H,18,22),InChI=1S/C17H21N3O2/c1-20-8-6-17(7-9-20)15-12(10-14(19-17)16(21)22)11-4-2-3-5-13(11)18-15/h2-5,14,18-19H,6-10H2,1H3,(H,21,22),InChI=1S/C14H25N3O2S/c1-9(2)7-15-12(18)6-4-3-5-11-13-10(8-20-11)16-14(19)17-13/h9-11,13H,3-8H2,1-2H3,(H,15,18)(H2,16,17,19),InChI=1S/C17H21N3O2/c1-3-11-19-16(21)14-10-7-12-20(14)15(17(22)18-2)13-8-5-4-6-9-13/h1,4-6,8-9,14-15H,7,10-12H2,2H3,(H,18,22)(H,19,21),InChI=1S/C17H21N3O2/c1-11-4-2-3-5-13(11)9-20-10-14(21)8-15(20)17-18-16(19-22-17)12-6-7-12/h2-5,12,14-15,21H,6-10H2,1H3,InChI=1S/C17H21N3O2/c18-15-9-16(22)14(10-21)13(15)8-12-6-7-19-17(20-12)11-4-2-1-3-5-11/h1-7,13-16,21-22H,8-10,18H2,InChI=1S/C17H21N3O2/c1-11-3-2-4-13(7-11)16-18-17(22-19-16)15-8-14(21)10-20(15)9-12-5-6-12/h2-4,7,12,14-15,21H,5-6,8-10H2,1H3,InChI=1S/C17H21N3O2/c21-14-9-15(20(11-14)10-13-6-7-13)17-18-16(19-22-17)8-12-4-2-1-3-5-12/h1-5,13-15,21H,6-11H2,InChI=1S/C17H21N3O2/c1-17(2,3)16-19-18-14(22-16)13-9-10-20(11-13)15(21)12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3,InChI=1S/C17H21N3O2/c1-11-18-19-16-13-9-15(22-3)14(21-2)8-12(13)10-17(20(11)16)6-4-5-7-17/h8-9H,4-7,10H2,1-3H3,InChI=1S/C17H21N3O2/c1-11(2)7-8-18-16(21)12-5-6-13-14(10-12)19-15-4-3-9-20(15)17(13)22/h5-6,10-11H,3-4,7-9H2,1-2H3,(H,18,21),InChI=1S/C17H21N3O2/c1-11(2)18-16(21)12-7-8-13-14(10-12)19-15-6-4-3-5-9-20(15)17(13)22/h7-8,10-11H,3-6,9H2,1-2H3,(H,18,21),InChI=1S/C17H21N3O2/c1-17(2)9-14-16(15(21)10-17)11(18-22)8-13-12-4-3-5-19(12)6-7-20(13)14/h3-5,13,22H,6-10H2,1-2H3,InChI=1S/C19H22O3/c1-14(2)5-4-6-15(3)11-12-21-17-9-7-16-8-10-19(20)22-18(16)13-17/h5,7-11,13H,4,6,12H2,1-3H3/p+1,InChI=1S/C17H21N3O2/c1-12-15(13(2)22-19-12)10-17(21)20-9-4-3-7-16(20)14-6-5-8-18-11-14/h5-6,8,11,16H,3-4,7,9-10H2,1-2H3,InChI=1S/C17H21N3O2/c1-2-4-13(5-3-1)16-18-19-17(22-16)14-6-9-20(12-14)15-7-10-21-11-8-15/h1-5,14-15H,6-12H2,InChI=1S/C17H21N3O2/c1-21-15-7-5-12(6-8-15)16-18-19-17(22-16)13-9-10-20(11-13)14-3-2-4-14/h5-8,13-14H,2-4,9-11H2,1H3,InChI=1S/C17H21N3O2/c1-21-15-6-4-13(5-7-15)16-18-19-17(22-16)14-8-9-20(11-14)10-12-2-3-12/h4-7,12,14H,2-3,8-11H2,1H3,InChI=1S/C17H21N3O2/c1-21-15-5-3-2-4-14(15)17-19-18-16(22-17)13-8-9-20(11-13)10-12-6-7-12/h2-5,12-13H,6-11H2,1H3,InChI=1S/C17H21N3O2/c1-2-3-4-7-10-20-11-12-15(17(20)22)18-13-8-5-6-9-14(13)19-16(12)21/h5-6,8-9,18H,2-4,7,10-11H2,1H3,(H,19,21),InChI=1S/C14H25N3O2S/c1-4-6-16(2)10-13-11-17-7-5-12(13)8-14(17)9-15-20(3,18)19/h1,12-15H,5-11H2,2-3H3 299.163376912,299.163376912,299.163376912,299.163376912,299.16337691200005,299.163376912,299.163376912,299.1667480400001,299.163376912,299.163376912,299.163376912,299.163376912,299.163376912,299.163376912,299.163376912,299.163376912,299.163376912,299.163376912,299.16417101609,299.163376912,299.163376912,299.163376912,299.163376912,299.163376912,299.163376912,299.16674804 CNP0381671,CNP0354978,CNP0171392,CNP0400604,CNP0315986,CNP0394608,CNP0365183,CNP0415805,CNP0241191,CNP0013060,CNP0005913,CNP0384517,CNP0013068,CNP0013990,CNP0239663,CNP0278786,CNP0396818,CNP0288628,CNP0092476,CNP0406868,CNP0414364,CNP0055215,CNP0205468,CNP0373584,CNP0167188,CNP0012167 C17H21N3O2,C17H21N3O2,C17H21N3O2,C17H21N3O2,C17H21N3O2,C17H21N3O2,C17H21N3O2,C14H25N3O2S,C17H21N3O2,C17H21N3O2,C17H21N3O2,C17H21N3O2,C17H21N3O2,C17H21N3O2,C17H21N3O2,C17H21N3O2,C17H21N3O2,C17H21N3O2,C19H23O3+,C17H21N3O2,C17H21N3O2,C17H21N3O2,C17H21N3O2,C17H21N3O2,C17H21N3O2,C14H25N3O2S nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Diazanaphthalenes,nan,nan,nan,nan,nan,Phenol ethers,nan,nan,nan,nan O=C1NCCCC1C(=O)NC(C)CC2=CNC=3C=CC=CC32,O=C1NC(C(=O)N1CCC2=CNC=3C=CC=CC32)CC(C)C,O=C1NC(C(=O)NC1CC2=CNC=3C=CC=CC32)CC(C)C,O=C1NC(C(=O)NC1CC2=CNC=3C=CC=CC32)C(C)CC,O=C(C=C(C)C)NCCNC(=O)C1=CC=2C=CC=CC2N1C,O=C(NC(C)C)N(C)CC1=CC=2C=CC=C3C2N(C1=O)CC3,O=C(O)C1NC2(C=3NC=4C=CC=CC4C3C1)CCN(C)CC2,O=C1NC2CSC(CCCCC(=O)NCC(C)C)C2N1,O=C(NC)C(C=1C=CC=CC1)N2CCCC2C(=O)NCC#C,OC1CN(CC=2C=CC=CC2C)C(C3=NC(=NO3)C4CC4)C1,OCC1C(O)CC(N)C1CC2=NC(=NC=C2)C=3C=CC=CC3,OC1CN(CC2CC2)C(C3=NC(=NO3)C=4C=CC=C(C4)C)C1,OC1CN(CC2CC2)C(C3=NC(=NO3)CC=4C=CC=CC4)C1,O=C(C=1C=CC=CC1)N2CCC(C3=NN=C(O3)C(C)(C)C)C2,N=1N=C(N2C1C=3C=C(OC)C(OC)=CC3CC24CCCC4)C,O=C(NCCC(C)C)C=1C=CC2=C(N=C3N(C2=O)CCC3)C1,O=C(NC(C)C)C=1C=CC2=C(N=C3N(C2=O)CCCCC3)C1,O=C1C=2C(=NO)CC3C4=CC=CN4CCN3C2CC(C)(C)C1,O=C1C=CC=2C=CC(OCC=C(C)CCC=C(C)C)=CC2[OH+]1,O=C(N1CCCCC1C=2C=NC=CC2)CC=3C(=NOC3C)C,N=1N=C(OC1C=2C=CC=CC2)C3CN(CC3)C4CCOCC4,N=1N=C(OC1C=2C=CC(OC)=CC2)C3CN(CC3)C4CCC4,N=1N=C(OC1C=2C=CC(OC)=CC2)C3CN(CC3)CC4CC4,N=1N=C(OC1C=2C=CC=CC2OC)C3CN(CC3)CC4CC4,O=C1NC=2C=CC=CC2NC=3C(=O)N(CC13)CCCCCC,O=S(=O)(NCC1N2CCC(C1)C(CN(C)CC#C)C2)C 515,515,515,515,515,515,515,515,515,515,515,515,515,515,515,515,515,515,515,515,515,515,515,515,515,515 1.0,0.8957439262469509,0.9571379871376936,0.9571379871376936,0.6207845449731885,0.5908837138567176,0.6918547117281401,0.5527667325772128,0.5947271866236189,0.5315846243858857,0.5226833996496081,0.5230740911834226,0.5094937366445274,0.5039548970676704,0.45167876733750245,0.45416292684999915,0.41073264609095844,0.4050064284658558,0.37556303556333187,0.41611858804470253,0.39181569602854943,0.36341837829013846,0.36324434777208175,0.3631588659991578,0.36414999986405294,0.3245949300594267 1.0,0.9889688113963944,0.9747680136436848,0.9560266083896072,0.9072247470583178,0.8806505897147854,0.8806505897147854,0.7499476775355706,0.7424984100894806,0.7403107627909814,0.7324818329861575,0.7311157950423753,0.724134741052189,0.719196333550937,0.7157057320859017,0.701500325922771,0.665956087165767,0.6322003991686405,0.6294129277605605,0.6208829758955113,0.6138250657619178,0.6064725766219925,0.4768489304879726,0.40623231694911,0.351702847498807,0.2734529888743437,0.23969445881211,0.2304472805527072,0.2164378584844412,0.2143880955612735,0.1369083359819465 InChI=1S/C16H17N3O2/c17-14(16(20)19-10-12-4-3-7-21-12)8-11-9-18-15-6-2-1-5-13(11)15/h1-7,9,14,18H,8,10,17H2,(H,19,20),InChI=1S/C16H17N3O2/c1-3-14-15(20)18-13(16(21)19(14)2)8-10-9-17-12-7-5-4-6-11(10)12/h3-7,9,13,17H,8H2,1-2H3,(H,18,20),InChI=1S/C16H17N3O2/c1-3-12-16(21)19(2)14(15(20)18-12)8-10-9-17-13-7-5-4-6-11(10)13/h3-7,9,14,17H,8H2,1-2H3,(H,18,20),InChI=1S/C16H17N3O2/c20-15-14-6-3-7-19(14)16(21)13(18-15)8-10-9-17-12-5-2-1-4-11(10)12/h1-2,4-5,9,13-14,17H,3,6-8H2,(H,18,20),InChI=1S/C16H17N3O2/c1-16-7-10(13(14(20)17-16)15(21)18-16)11-8-19(2)12-6-4-3-5-9(11)12/h3-6,8,10,13H,7H2,1-2H3,(H,17,20)(H,18,21),InChI=1S/C21H17N/c1-16-7-12-21-13-20(15-22(21)14-16)19-10-8-18(9-11-19)17-5-3-2-4-6-17/h2-15H,1H3,InChI=1S/C21H17N/c1-16-11-12-22-15-20(14-21(22)13-16)19-9-7-18(8-10-19)17-5-3-2-4-6-17/h2-15H,1H3,InChI=1S/C16H17N3O2/c1-2-7-18-15(20)14-8-11-10-5-3-4-6-12(10)17-13(11)9-19(14)16(18)21/h3-6,14,17H,2,7-9H2,1H3,InChI=1S/C16H17N3O2/c1-18-15(20)8-14(16(18)21)19-7-6-11-10-4-2-3-5-12(10)17-13(11)9-19/h2-5,14,17H,6-9H2,1H3,InChI=1S/C16H17N3O2/c1-19-8-10(15(17)20)6-16(21)11-3-2-4-12-14(11)9(7-18-12)5-13(16)19/h2-4,6-7,13,18,21H,5,8H2,1H3,(H2,17,20),InChI=1S/C16H17N3O2/c1-9-15-11(10-5-3-4-6-12(10)17-15)7-13-16(21)18(2)8-14(20)19(9)13/h3-6,9,13,17H,7-8H2,1-2H3,InChI=1S/C16H17N3O2/c1-16-14-11(10-5-3-4-6-12(10)17-14)7-8-19(16)13(20)9-18(2)15(16)21/h3-6,17H,7-9H2,1-2H3,InChI=1S/C16H17N3O2/c1-16(2)14-10(9-5-3-4-6-11(9)18-14)7-12-15(21)17-8-13(20)19(12)16/h3-6,12,18H,7-8H2,1-2H3,(H,17,21),InChI=1S/C16H17N3O2/c1-10-4-5-13-12(7-10)14-15(18-13)16(20)19(9-17-14)8-11-3-2-6-21-11/h4-5,7,9,11,18H,2-3,6,8H2,1H3,InChI=1S/C16H17N3O2/c1-10(2)6-7-11-4-3-5-13-12(9-18-15(11)13)8-14(19-21)16(17)20/h3-7,9,18,21H,1,8H2,2H3,(H2,17,20),InChI=1S/C16H17N3O2/c1-19-8-16(21,15(17)20)6-11-10-3-2-4-12-14(10)9(7-18-12)5-13(11)19/h2-4,6-7,13,18,21H,5,8H2,1H3,(H2,17,20),InChI=1S/C21H17N/c1-17-12-14-20(15-13-17)22-16-21(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-15H,1H3,InChI=1S/C16H17N3O2/c17-15(20)13-8-4-5-9-14(13)19-16(21)18-11-10-12-6-2-1-3-7-12/h1-9H,10-11H2,(H2,17,20)(H2,18,19,21),InChI=1S/C13H21N3O2S/c17-11(14-8-5-6-8)4-2-1-3-10-12-9(7-19-10)15-13(18)16-12/h8-10,12H,1-7H2,(H,14,17)(H2,15,16,18),InChI=1S/C21H17N/c1-3-8-18(9-4-1)14-16-20-12-7-13-21(22-20)17-15-19-10-5-2-6-11-19/h1-17H,InChI=1S/C16H17N3O2/c1-10-15-12(11-5-2-3-6-13(11)19-15)9-14(18-10)16(21)17-7-4-8-20/h2-3,5-6,9,19-20H,4,7-8H2,1H3,(H,17,21),InChI=1S/C16H17N3O2/c1-15(2)16(20,13-8-4-3-5-9-13)19(21)14(18-15)12-7-6-10-17-11-12/h3-11,18,20H,1-2H3,InChI=1S/C16H17N3O2/c1-11-17-18-16(20-11)13-6-7-19(9-13)10-14-8-12-4-2-3-5-15(12)21-14/h2-5,8,13H,6-7,9-10H2,1H3,InChI=1S/C13H21N3O2S/c17-10-1-6-16(7-10)8-12-15-11(9-19-12)13(18)2-4-14-5-3-13/h9-10,14,17-18H,1-8H2,InChI=1S/C13H21N3O2S/c17-13(1-3-14-4-2-13)11-10-19-12(15-11)9-16-5-7-18-8-6-16/h10,14,17H,1-9H2,InChI=1S/C15H22ClNO2/c1-5-13-8-6-7-11(2)15(13)17(14(18)9-16)12(3)10-19-4/h6-8,12H,5,9-10H2,1-4H3,InChI=1S/C16H17N3O2/c20-16(12-6-7-12)19-9-8-13(10-19)15-18-17-14(21-15)11-4-2-1-3-5-11/h1-5,12-13H,6-10H2,InChI=1S/C14H14N6O/c1-2-11(16-5-1)14-18-13(19-21-14)10-3-4-12(17-8-10)20-7-6-15-9-20/h3-4,6-9,11,16H,1-2,5H2/p+1,InChI=1S/C18H20O3/c1-10-4-3-5-12-13-6-7-18(21)9-17(13,8-11(18)2)15(14(10)12)16(19)20/h3-5,13,15,21H,2,6-9H2,1H3,(H,19,20)/p-1,InChI=1S/C16H17N3O2/c1-12(20)17-14-8-10-16(11-9-14)19(13(2)21)18-15-6-4-3-5-7-15/h3-11,18H,1-2H3,(H,17,20),InChI=1S/C16H17N3O2/c1-9(2)7-18-11-8-19-15-13-10(4-5-17-14(11)13)6-12(21-3)16(15)20/h4-6,8-9,18H,7H2,1-3H3 283.132076784,283.132076784,283.132076784,283.132076784,283.132076784,283.136099544,283.136099544,283.132076784,283.132076784,283.132076784,283.132076784,283.132076784,283.132076784,283.132076784,283.132076784,283.132076784,283.136099544,283.132076784,283.135447912,283.136099544,283.132076784,283.132076784,283.132076784,283.135447912,283.135447912,283.133906624,283.132076784,283.13018552009004,283.13396804791006,283.132076784,283.132076784 CNP0353848,CNP0231235,CNP0256966,CNP0164818,CNP0407948,CNP0050716,CNP0127762,CNP0368413,CNP0400343,CNP0274203,CNP0379587,CNP0271524,CNP0192515,CNP0261539,CNP0310655,CNP0333616,CNP0264654,CNP0073675,CNP0358049,CNP0171350,CNP0382239,CNP0362771,CNP0010703,CNP0007640,CNP0007708,CNP0238339,CNP0343493,CNP0027441,CNP0086001,CNP0373844,CNP0121264 C16H17N3O2,C16H17N3O2,C16H17N3O2,C16H17N3O2,C16H17N3O2,C21H17N,C21H17N,C16H17N3O2,C16H17N3O2,C16H17N3O2,C16H17N3O2,C16H17N3O2,C16H17N3O2,C16H17N3O2,C16H17N3O2,C16H17N3O2,C21H17N,C16H17N3O2,C13H21N3O2S,C21H17N,C16H17N3O2,C16H17N3O2,C16H17N3O2,C13H21N3O2S,C13H21N3O2S,C15H22ClNO2,C16H17N3O2,C14H15N6O+,C18H19O3-,C16H17N3O2,C16H17N3O2 nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Benzofurans,nan,nan,nan,nan,nan,nan,nan,nan O=C(NCC=1OC=CC1)C(N)CC2=CNC=3C=CC=CC32,O=C1NC(C(=O)N(C1=CC)C)CC2=CNC=3C=CC=CC32,O=C1C(=CC)NC(=O)C(N1C)CC2=CNC=3C=CC=CC32,O=C1NC(C(=O)N2CCCC12)CC3=CNC=4C=CC=CC43,O=C1NC2(NC(=O)C1C(C3=CN(C=4C=CC=CC43)C)C2)C,C=1C=CC(=CC1)C=2C=CC(=CC2)C=3C=C4C=CC(=CN4C3)C,C=1C=CC(=CC1)C2=CC=C(C=C2)C=3C=C4C=C(C=CN4C3)C,O=C1N(C(=O)C2N1CC=3NC=4C=CC=CC4C3C2)CCC,O=C1N(C(=O)C(N2CC=3NC=4C=CC=CC4C3CC2)C1)C,O=C(N)C1=CC2(O)C=3C=CC=C4NC=C(C43)CC2N(C)C1,O=C1N2C(C=3NC=4C=CC=CC4C3CC2C(=O)N(C)C1)C,O=C1N2CCC=3C=4C=CC=CC4NC3C2(C(=O)N(C)C1)C,O=C1NCC(=O)N2C1CC=3C=4C=CC=CC4NC3C2(C)C,O=C1C=2NC3=CC=C(C=C3C2N=CN1CC4OCCC4)C,O=C(N)C(=NO)CC1=CNC=2C(=CC=CC12)C=CC(=C)C,N=C(O)C1(O)C=C2C=3C=CC=C4NC=C(C43)CC2N(C)C1,C(=NC1=CC=C(C=C1)C)=C(C=2C=CC=CC2)C=3C=CC=CC3,O=C(N)C=1C=CC=CC1NC(=O)NCCC=2C=CC=CC2,O=C1NC2CSC(CCCCC(=O)NC3CC3)C2N1,N=1C(=CC=CC1C=CC=2C=CC=CC2)C=CC=3C=CC=CC3,O=C(NCCCO)C=1N=C(C=2NC=3C=CC=CC3C2C1)C,[O-][N+]1=C(NC(C)(C)C1(O)C=2C=CC=CC2)C=3C=NC=CC3,N=1N=C(OC1C)C2CN(CC=3OC=4C=CC=CC4C3)CC2,OC1CN(CC2=NC(=CS2)C3(O)CCNCC3)CC1,OC1(C=2N=C(SC2)CN3CCOCC3)CCNCC1,O=C(N(C=1C(=CC=CC1CC)C)C(C)COC)CCl,O=C(N1CCC(C2=NN=C(O2)C=3C=CC=CC3)C1)C4CC4,N=1C=CN(C1)C=2N=CC(=CC2)C3=NOC(=N3)C4CCC[NH2+]4,O=C([O-])C1C=2C(=CC=CC2C3CCC4(O)C(=C)CC13C4)C,O=C(NC1=CC=C(C=C1)N(NC=2C=CC=CC2)C(=O)C)C,O=C1C(OC)=CC=2C=CN=C3C(=CN=C1C32)NCC(C)C 439,439,439,439,439,439,439,439,439,439,439,439,439,439,439,439,439,439,439,439,439,439,439,439,439,439,439,439,439,439,439 0.4576476617015446,0.83014716431059,0.5732026811963931,1.0,0.4599480711035334,0.37033652283937324,0.3698437322303842,0.4099826430709849,0.3941155467234008,0.3830224419432752,0.41701508314095737,0.37808279176268494,0.44660195396881086,0.3457447802607169,0.38730655917520357,0.37264564376568116,0.31552022861317014,0.32010957457275924,0.3302289790785047,0.3101875552767746,0.3249787567648514,0.3319222105498997,0.2895498551594914,0.26988180711612647,0.2591669718796085,0.24427933216589698,0.2504569363690205,0.23756968646135815,0.23244282833728175,0.2236032119079007,0.22013652207800213 1.0,0.873982154856152,0.8108063423774061,0.0862788914114857,0.0665491404232848,0.0595780565895772,0.058959668392851 InChI=1S/C14H30N2O2/c1-14(2)12-10-8-6-4-3-5-7-9-11-13-16(18)15-17/h14,18H,3-13H2,1-2H3,InChI=1S/C14H30N2O2/c1-15(2,17)13-9-5-7-11-14(16(3,4)18)12-8-6-10-13/h13-14H,5-12H2,1-4H3,InChI=1S/C14H30N2O2/c1-14(2)12-10-8-6-4-3-5-7-9-11-13-16(18)15-17/h14,17H,3-13H2,1-2H3,InChI=1S/C19H30/c1-3-5-7-9-11-13-15-17-19-18-16-14-12-10-8-6-4-2/h5,7-8,10-11,13-14,16-17,19H,3-4,6,9,12,15,18H2,1-2H3,InChI=1S/C19H30/c1-2-3-4-5-6-7-8-12-17-14-11-15-18-13-9-10-16-19(17)18/h9-10,13,16-17H,2-8,11-12,14-15H2,1H3,InChI=1S/C19H30/c1-13-5-4-9-18(3)16(13)8-10-19-11-14(2)15(12-19)6-7-17(18)19/h13,15-17H,2,4-12H2,1,3H3,InChI=1S/C19H30/c1-13-10-11-19-16(14-6-4-5-7-14)9-8-15(12-17(13)19)18(19,2)3/h14-16H,4-12H2,1-3H3 258.2307282,258.2307282,258.2307282,258.23475096,258.23475096,258.23475096,258.23475096 CNP0325141,CNP0192220,CNP0301149,CNP0286634,CNP0187538,CNP0254332,CNP0353278 C14H30N2O2,C14H30N2O2,C14H30N2O2,C19H30,C19H30,C19H30,C19H30 nan,nan,nan,nan,nan,Prenol lipids,nan O=NN(O)CCCCCCCCCCCC(C)C,[O-][N+](C)(C)C1CCCCC(CCCC1)[N+]([O-])(C)C,[O-][N+](=NO)CCCCCCCCCCCC(C)C,C(=CCC=CCC=CCCC)CC=CCC=CCC,C=1C=CC2=C(C1)CCCC2CCCCCCCCC,C=C1CC23CCC4C(C)CCCC4(C)C3CCC1C2,C1(=C2CC3CCC(C4CCCC4)C2(CC1)C3(C)C)C 456,456,456,456,456,456,456 1.0,0.9368903974948642,0.9027142861018339,0.5303194055421396,0.5352789091628616,0.5165710993708245,0.5168829898396261 1.0,0.9801111681524602,0.9726476762629684,0.9596057075721928,0.9499120783874344,0.9395192574513151,0.7834268329302807,0.6324407813684777,0.5949943805056885,0.5936425214376034,0.5822021510445071,0.553363034420804,0.5214717454942289,0.5106860513440212,0.4988998952748197,0.4982164895809212,0.4544814439445347,0.4505128312642844,0.2357837211873875,0.2178479483273872,0.2145318702717344,0.1974623445407345,0.1618507347775357,0.1604722276333023,0.1604722276333023,0.0522542335686731 InChI=1S/C16H19N3O2/c1-10(2)14-15(20)19(16(21)18-14)8-7-11-9-17-13-6-4-3-5-12(11)13/h3-6,9-10,14,17H,7-8H2,1-2H3,(H,18,21),InChI=1S/C16H19N3O2/c20-15-13(5-3-8-17-15)16(21)18-9-7-11-10-19-14-6-2-1-4-12(11)14/h1-2,4,6,10,13,19H,3,5,7-9H2,(H,17,20)(H,18,21),InChI=1S/C16H19N3O2/c1-9(2)14-16(21)18-13(15(20)19-14)7-10-8-17-12-6-4-3-5-11(10)12/h3-6,8-9,13-14,17H,7H2,1-2H3,(H,18,21)(H,19,20),InChI=1S/C16H19N3O2/c1-18-14-8-19(9-15(14)21-10-16(18)20)7-11-6-17-13-5-3-2-4-12(11)13/h2-6,14-15,17H,7-10H2,1H3,InChI=1S/C16H19N3O2/c1-10(20)18-15(16(21)19-12-6-7-12)8-11-9-17-14-5-3-2-4-13(11)14/h2-5,9,12,15,17H,6-8H2,1H3,(H,18,20)(H,19,21),InChI=1S/C16H19N3O2/c1-18-6-11(12-4-2-3-5-14(12)18)7-19-8-13-15(9-19)21-10-16(20)17-13/h2-6,13,15H,7-10H2,1H3,(H,17,20),InChI=1S/C16H19N3O2/c1-12-10-15(13-4-2-3-5-14(13)17-12)18-16(20)11-19-6-8-21-9-7-19/h2-5,10H,6-9,11H2,1H3,(H,17,18,20),InChI=1S/C16H19N3O2/c1-11-3-5-12(6-4-11)8-19-9-14-13(17-10-18-14)7-15(19)16(20)21-2/h3-6,10,15H,7-9H2,1-2H3,(H,17,18),InChI=1S/C16H19N3O2/c1-10-2-5-13-14(6-10)19-12(8-21-9-15(19)18-13)7-17-16(20)11-3-4-11/h2,5-6,11-12H,3-4,7-9H2,1H3,(H,17,20),InChI=1S/C16H19N3O2/c1-10-3-2-4-13-15(10)18-14-9-21-8-12(19(13)14)7-17-16(20)11-5-6-11/h2-4,11-12H,5-9H2,1H3,(H,17,20),InChI=1S/C21H19N/c1-15-12-13-19-18(14-15)20(16-8-4-2-5-9-16)21(22-19)17-10-6-3-7-11-17/h2-14,20-22H,1H3,InChI=1S/C16H19N3O2/c20-13-8-14(16-17-15(18-21-16)12-6-7-12)19(10-13)9-11-4-2-1-3-5-11/h1-5,12-14,20H,6-10H2,InChI=1S/C13H22N2O5/c1-8(11(17)18)14-10(16)9-6-5-7-15(9)20-12(19)13(2,3)4/h8-9H,5-7H2,1-4H3,(H,14,16)(H,17,18)/p-1,InChI=1S/C16H19N3O2/c1-2-6-14-17-18-15(21-14)13-9-10-19(11-13)16(20)12-7-4-3-5-8-12/h3-5,7-8,13H,2,6,9-11H2,1H3,InChI=1S/C16H19N3O2/c17-12-13-6-2-3-7-14(13)18-15(20)19-10-11-21-16(19)8-4-1-5-9-16/h2-3,6-7H,1,4-5,8-11H2,(H,18,20),InChI=1S/C16H19N3O2/c1-11(2)9-15(20)17-7-8-18-16(21)14-10-12-5-3-4-6-13(12)19-14/h3-6,9-10,19H,7-8H2,1-2H3,(H,17,20)(H,18,21),InChI=1S/C16H19N3O2/c1-9(2)5-6-19-8-17-13-12-7-10(3)11(4)18-15(12)21-14(13)16(19)20/h7-9H,5-6H2,1-4H3,InChI=1S/C16H19N3O2/c20-13-8-14(19(10-13)9-11-6-7-11)16-17-15(18-21-16)12-4-2-1-3-5-12/h1-5,11,13-14,20H,6-10H2,InChI=1S/C16H19N3O2/c20-16(18-7-5-14-10-17-11-19-14)4-2-12-1-3-15-13(9-12)6-8-21-15/h1,3,9-11H,2,4-8H2,(H,17,19)(H,18,20),InChI=1S/C16H19N3O2/c1-12(20)21-16-17-15(13-8-4-2-5-9-13)18-19(16)14-10-6-3-7-11-14/h3,6-7,10-11,13H,2,4-5,8-9H2,1H3,InChI=1S/C16H19N3O2/c1-10(2)7-19-9-17-14-12(15(19)20)5-11-8-21-16(3,4)6-13(11)18-14/h5,9H,1,6-8H2,2-4H3,InChI=1S/C16H19N3O2/c1-19-9-14(18-10-19)13-8-17-16(20)12(13)7-11-5-3-4-6-15(11)21-2/h3-6,9-10,12-13H,7-8H2,1-2H3,(H,17,20),InChI=1S/C16H19N3O2/c1-16(2,3)14-10-17-12(9-18-14)15(20)19-11-7-5-6-8-13(11)21-4/h5-10H,1-4H3,(H,19,20),InChI=1S/C16H19N3O2/c1-18-9-13(17-10-18)12-8-19(2)16(21)14(12)15(20)11-6-4-3-5-7-11/h3-7,9-10,12,14-15,20H,8H2,1-2H3,InChI=1S/C16H19N3O2/c1-18-9-12(13-8-17-10-19(13)2)14(16(18)21)15(20)11-6-4-3-5-7-11/h3-8,10,12,14-15,20H,9H2,1-2H3,InChI=1S/C14H18F3N3/c15-14(16,17)11-6-13(20-12(18)19-11)9-2-7-1-8(4-9)5-10(13)3-7/h6-10H,1-5H2,(H3,18,19,20) 285.147726848,285.147726848,285.147726848,285.147726848,285.147726848,285.147726848,285.147726848,285.147726848,285.147726848,285.147726848,285.151749608,285.147726848,285.14559535191006,285.147726848,285.147726848,285.14772684800005,285.147726848,285.147726848,285.147726848,285.147726848,285.147726848,285.147726848,285.147726848,285.147726848,285.147726848,285.145282236 CNP0380082,CNP0380601,CNP0202401,CNP0003728,CNP0042094,CNP0004542,CNP0320286,CNP0172635,CNP0070250,CNP0313224,CNP0233716,CNP0064370,CNP0039560,CNP0013943,CNP0025164,CNP0395369,CNP0396605,CNP0012805,CNP0401003,CNP0029191,CNP0394726,CNP0300216,CNP0091262,CNP0135417,CNP0177298,CNP0029879 C16H19N3O2,C16H19N3O2,C16H19N3O2,C16H19N3O2,C16H19N3O2,C16H19N3O2,C16H19N3O2,C16H19N3O2,C16H19N3O2,C16H19N3O2,C21H19N,C16H19N3O2,C13H21N2O5-,C16H19N3O2,C16H19N3O2,C16H19N3O2,C16H19N3O2,C16H19N3O2,C16H19N3O2,C16H19N3O2,C16H19N3O2,C16H19N3O2,C16H19N3O2,C16H19N3O2,C16H19N3O2,C14H18F3N3 nan,nan,nan,nan,nan,nan,nan,Carboxylic acids and derivatives,nan,Benzimidazoles,Stilbenes,nan,nan,Benzene and substituted derivatives,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Azoles,Organonitrogen compounds O=C1NC(C(=O)N1CCC2=CNC=3C=CC=CC32)C(C)C,O=C(NCCC1=CNC=2C=CC=CC21)C3C(=O)NCCC3,O=C1NC(C(=O)NC1CC2=CNC=3C=CC=CC32)C(C)C,O=C1N(C)C2CN(CC3=CNC=4C=CC=CC43)CC2OC1,O=C(NC(C(=O)NC1CC1)CC2=CNC=3C=CC=CC32)C,O=C1NC2CN(CC3=CN(C=4C=CC=CC43)C)CC2OC1,O=C(NC1=CC(=NC=2C=CC=CC21)C)CN3CCOCC3,O=C(OC)C1N(CC2=CC=C(C=C2)C)CC=3N=CNC3C1,O=C(NCC1N2C=3C=C(C=CC3N=C2COC1)C)C4CC4,O=C(NCC1N2C3=CC=CC(=C3N=C2COC1)C)C4CC4,C=1C=CC(=CC1)C2NC3=CC=C(C=C3C2C=4C=CC=CC4)C,OC1CN(CC=2C=CC=CC2)C(C3=NC(=NO3)C4CC4)C1,O=C([O-])C(NC(=O)C1N(OC(=O)C(C)(C)C)CCC1)C,O=C(C=1C=CC=CC1)N2CCC(C3=NN=C(O3)CCC)C2,N#CC=1C=CC=CC1NC(=O)N2CCOC23CCCCC3,O=C(C=C(C)C)NCCNC(=O)C1=CC=2C=CC=CC2N1,O=C1C=2OC3=NC(=C(C=C3C2N=CN1CCC(C)C)C)C,OC1CN(CC2CC2)C(C3=NC(=NO3)C=4C=CC=CC4)C1,O=C(NCCC=1N=CNC1)CCC2=CC=C3OCCC3=C2,O=C(OC1=NC(=NN1C=2C=CC=CC2)C3CCCCC3)C,O=C1C=2C=C3C(=NC2N=CN1CC(=C)C)CC(OC3)(C)C,O=C1NCC(C=2N=CN(C2)C)C1CC=3C=CC=CC3OC,O=C(NC=1C=CC=CC1OC)C2=NC=C(N=C2)C(C)(C)C,O=C1N(C)CC(C=2N=CN(C2)C)C1C(O)C=3C=CC=CC3,O=C1N(C)CC(C2=CN=CN2C)C1C(O)C=3C=CC=CC3,FC(F)(F)C=1N=C(N)NC2(C1)C3CC4CC(C3)CC2C4 491,491,491,491,491,491,491,491,491,491,491,491,491,491,491,491,491,491,491,491,491,491,491,491,491,491 0.9362070339333491,1.0,0.9814623292955534,0.7236352683411588,0.9374917856264325,0.7190964361519774,0.6292119254689369,0.5743110270143142,0.5599515952827523,0.5613915003875787,0.5312337824671352,0.5431824203159157,0.5599701224995457,0.5292095899539603,0.5143552571467788,0.5436555872161356,0.5040292905227329,0.507620973014256,0.45398973762455014,0.40651915298909524,0.4291976088313228,0.44575328405449255,0.3893236226483516,0.4467496471208613,0.4414807717920358,0.347049694220768 1.0,0.9696784858731532,0.9696784858731532,0.964355893848144,0.9077587191699245,0.733306067170632,0.6916856344069122,0.663196906384441,0.6274099258497761,0.5660570496542368,0.5522548788096839,0.5316121934128362,0.518543934569274,0.4853270803495336,0.4030979767929897,0.1759704744852833,0.1297746200390074,0.0839534190949268,0.0839534190949268,0.0839534190949268,0.0822558062293659,0.0818209375839652,0.0760010387054819,0.0594736566173895,0.0477752420678028,0.0 InChI=1S/C17H21N3O2/c1-12(2)10-16(21)18-8-9-19-17(22)15-11-13-6-4-5-7-14(13)20(15)3/h4-7,10-11H,8-9H2,1-3H3,(H,18,21)(H,19,22),InChI=1S/C17H21N3O2/c1-10(2)7-14-16(21)20-15(17(22)19-14)8-11-9-18-13-6-4-3-5-12(11)13/h3-6,9-10,14-15,18H,7-8H2,1-2H3,(H,19,22)(H,20,21),InChI=1S/C17H21N3O2/c1-3-10(2)15-17(22)19-14(16(21)20-15)8-11-9-18-13-7-5-4-6-12(11)13/h4-7,9-10,14-15,18H,3,8H2,1-2H3,(H,19,22)(H,20,21),InChI=1S/C17H21N3O2/c1-11(2)9-15-16(21)20(17(22)19-15)8-7-12-10-18-14-6-4-3-5-13(12)14/h3-6,10-11,15,18H,7-9H2,1-2H3,(H,19,22),InChI=1S/C17H21N3O2/c1-11(20-17(22)14-6-4-8-18-16(14)21)9-12-10-19-15-7-3-2-5-13(12)15/h2-3,5,7,10-11,14,19H,4,6,8-9H2,1H3,(H,18,21)(H,20,22),InChI=1S/C17H21N3O2/c1-11(2)18-17(22)19(3)10-14-9-13-6-4-5-12-7-8-20(15(12)13)16(14)21/h4-6,9,11H,7-8,10H2,1-3H3,(H,18,22),InChI=1S/C17H21N3O2/c1-20-8-6-17(7-9-20)15-12(10-14(19-17)16(21)22)11-4-2-3-5-13(11)18-15/h2-5,14,18-19H,6-10H2,1H3,(H,21,22),InChI=1S/C17H21N3O2/c1-3-11-19-16(21)14-10-7-12-20(14)15(17(22)18-2)13-8-5-4-6-9-13/h1,4-6,8-9,14-15H,7,10-12H2,2H3,(H,18,22)(H,19,21),InChI=1S/C14H25N3O2S/c1-9(2)7-15-12(18)6-4-3-5-11-13-10(8-20-11)16-14(19)17-13/h9-11,13H,3-8H2,1-2H3,(H,15,18)(H2,16,17,19),InChI=1S/C17H21N3O2/c1-11-3-2-4-13(7-11)16-18-17(22-19-16)15-8-14(21)10-20(15)9-12-5-6-12/h2-4,7,12,14-15,21H,5-6,8-10H2,1H3,InChI=1S/C17H21N3O2/c18-15-9-16(22)14(10-21)13(15)8-12-6-7-19-17(20-12)11-4-2-1-3-5-11/h1-7,13-16,21-22H,8-10,18H2,InChI=1S/C17H21N3O2/c1-11-4-2-3-5-13(11)9-20-10-14(21)8-15(20)17-18-16(19-22-17)12-6-7-12/h2-5,12,14-15,21H,6-10H2,1H3,InChI=1S/C17H21N3O2/c1-17(2,3)16-19-18-14(22-16)13-9-10-20(11-13)15(21)12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3,InChI=1S/C17H21N3O2/c21-14-9-15(20(11-14)10-13-6-7-13)17-18-16(19-22-17)8-12-4-2-1-3-5-12/h1-5,13-15,21H,6-11H2,InChI=1S/C17H21N3O2/c1-11-18-19-16-13-9-15(22-3)14(21-2)8-12(13)10-17(20(11)16)6-4-5-7-17/h8-9H,4-7,10H2,1-3H3,InChI=1S/C17H21N3O2/c1-11(2)7-8-18-16(21)12-5-6-13-14(10-12)19-15-4-3-9-20(15)17(13)22/h5-6,10-11H,3-4,7-9H2,1-2H3,(H,18,21),InChI=1S/C17H21N3O2/c1-12-15(13(2)22-19-12)10-17(21)20-9-4-3-7-16(20)14-6-5-8-18-11-14/h5-6,8,11,16H,3-4,7,9-10H2,1-2H3,InChI=1S/C17H21N3O2/c1-21-15-7-5-12(6-8-15)16-18-19-17(22-16)13-9-10-20(11-13)14-3-2-4-14/h5-8,13-14H,2-4,9-11H2,1H3,InChI=1S/C17H21N3O2/c1-21-15-6-4-13(5-7-15)16-18-19-17(22-16)14-8-9-20(11-14)10-12-2-3-12/h4-7,12,14H,2-3,8-11H2,1H3,InChI=1S/C17H21N3O2/c1-21-15-5-3-2-4-14(15)17-19-18-16(22-17)13-8-9-20(11-13)10-12-6-7-12/h2-5,12-13H,6-11H2,1H3,InChI=1S/C17H21N3O2/c1-2-3-4-7-10-20-11-12-15(17(20)22)18-13-8-5-6-9-14(13)19-16(12)21/h5-6,8-9,18H,2-4,7,10-11H2,1H3,(H,19,21),InChI=1S/C17H21N3O2/c1-11(2)18-16(21)12-7-8-13-14(10-12)19-15-6-4-3-5-9-20(15)17(13)22/h7-8,10-11H,3-6,9H2,1-2H3,(H,18,21),InChI=1S/C17H21N3O2/c1-2-4-13(5-3-1)16-18-19-17(22-16)14-6-9-20(12-14)15-7-10-21-11-8-15/h1-5,14-15H,6-12H2,InChI=1S/C17H21N3O2/c1-17(2)9-14-16(15(21)10-17)11(18-22)8-13-12-4-3-5-19(12)6-7-20(13)14/h3-5,13,22H,6-10H2,1-2H3,InChI=1S/C19H22O3/c1-14(2)5-4-6-15(3)11-12-21-17-9-7-16-8-10-19(20)22-18(16)13-17/h5,7-11,13H,4,6,12H2,1-3H3/p+1,InChI=1S/C14H25N3O2S/c1-4-6-16(2)10-13-11-17-7-5-12(13)8-14(17)9-15-20(3,18)19/h1,12-15H,5-11H2,2-3H3 299.16337691200005,299.163376912,299.163376912,299.163376912,299.163376912,299.163376912,299.163376912,299.163376912,299.1667480400001,299.163376912,299.163376912,299.163376912,299.163376912,299.163376912,299.163376912,299.163376912,299.163376912,299.163376912,299.163376912,299.163376912,299.163376912,299.163376912,299.163376912,299.163376912,299.16417101609,299.16674804 CNP0315986,CNP0171392,CNP0400604,CNP0354978,CNP0381671,CNP0394608,CNP0365183,CNP0241191,CNP0415805,CNP0384517,CNP0005913,CNP0013060,CNP0013990,CNP0013068,CNP0239663,CNP0278786,CNP0406868,CNP0055215,CNP0205468,CNP0373584,CNP0167188,CNP0396818,CNP0414364,CNP0288628,CNP0092476,CNP0012167 C17H21N3O2,C17H21N3O2,C17H21N3O2,C17H21N3O2,C17H21N3O2,C17H21N3O2,C17H21N3O2,C17H21N3O2,C14H25N3O2S,C17H21N3O2,C17H21N3O2,C17H21N3O2,C17H21N3O2,C17H21N3O2,C17H21N3O2,C17H21N3O2,C17H21N3O2,C17H21N3O2,C17H21N3O2,C17H21N3O2,C17H21N3O2,C17H21N3O2,C17H21N3O2,C17H21N3O2,C19H23O3+,C14H25N3O2S nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Diazanaphthalenes,nan,Phenol ethers,nan,nan,nan,nan,nan,nan,nan,nan O=C(C=C(C)C)NCCNC(=O)C1=CC=2C=CC=CC2N1C,O=C1NC(C(=O)NC1CC2=CNC=3C=CC=CC32)CC(C)C,O=C1NC(C(=O)NC1CC2=CNC=3C=CC=CC32)C(C)CC,O=C1NC(C(=O)N1CCC2=CNC=3C=CC=CC32)CC(C)C,O=C1NCCCC1C(=O)NC(C)CC2=CNC=3C=CC=CC32,O=C(NC(C)C)N(C)CC1=CC=2C=CC=C3C2N(C1=O)CC3,O=C(O)C1NC2(C=3NC=4C=CC=CC4C3C1)CCN(C)CC2,O=C(NC)C(C=1C=CC=CC1)N2CCCC2C(=O)NCC#C,O=C1NC2CSC(CCCCC(=O)NCC(C)C)C2N1,OC1CN(CC2CC2)C(C3=NC(=NO3)C=4C=CC=C(C4)C)C1,OCC1C(O)CC(N)C1CC2=NC(=NC=C2)C=3C=CC=CC3,OC1CN(CC=2C=CC=CC2C)C(C3=NC(=NO3)C4CC4)C1,O=C(C=1C=CC=CC1)N2CCC(C3=NN=C(O3)C(C)(C)C)C2,OC1CN(CC2CC2)C(C3=NC(=NO3)CC=4C=CC=CC4)C1,N=1N=C(N2C1C=3C=C(OC)C(OC)=CC3CC24CCCC4)C,O=C(NCCC(C)C)C=1C=CC2=C(N=C3N(C2=O)CCC3)C1,O=C(N1CCCCC1C=2C=NC=CC2)CC=3C(=NOC3C)C,N=1N=C(OC1C=2C=CC(OC)=CC2)C3CN(CC3)C4CCC4,N=1N=C(OC1C=2C=CC(OC)=CC2)C3CN(CC3)CC4CC4,N=1N=C(OC1C=2C=CC=CC2OC)C3CN(CC3)CC4CC4,O=C1NC=2C=CC=CC2NC=3C(=O)N(CC13)CCCCCC,O=C(NC(C)C)C=1C=CC2=C(N=C3N(C2=O)CCCCC3)C1,N=1N=C(OC1C=2C=CC=CC2)C3CN(CC3)C4CCOCC4,O=C1C=2C(=NO)CC3C4=CC=CN4CCN3C2CC(C)(C)C1,O=C1C=CC=2C=CC(OCC=C(C)CCC=C(C)C)=CC2[OH+]1,O=S(=O)(NCC1N2CCC(C1)C(CN(C)CC#C)C2)C 501,501,501,501,501,501,501,501,501,501,501,501,501,501,501,501,501,501,501,501,501,501,501,501,501,501 0.7135753845084462,0.9898762632454092,0.9898762632454092,0.9181087078753463,1.0,0.6140544368494679,0.7096658915462062,0.6321036087043657,0.5717994012549147,0.5418109194879027,0.5353221528065396,0.5255890466433079,0.5218890797271353,0.5097941993571424,0.47453071808010006,0.41982878529204654,0.41009976459946224,0.36957437438407403,0.36939910248925495,0.3693088891283328,0.36991537400519936,0.38052931732796486,0.36758844130432483,0.36931381691282616,0.3366362902346379,0.3194510831050798 1.0,0.9022089928057364,0.8901259982313442,0.7210301658287172,0.7210301658287172,0.7210301658287172 InChI=1S/C11H20N2O2/c1-8(2)7-9-11(15)12-6-4-3-5-10(14)13-9/h8-9H,3-7H2,1-2H3,(H,12,15)(H,13,14),InChI=1S/C11H20N2O2/c14-11(15)13-8-4-10(5-9-13)12-6-2-1-3-7-12/h10H,1-9H2,(H,14,15),InChI=1S/C11H20N2O2/c1-5-8(4)9-10(14)13(6-7(2)3)11(15)12-9/h7-9H,5-6H2,1-4H3,(H,12,15),InChI=1S/C11H20N2O2/c1-6(2)5-8-10(14)13-9(7(3)4)11(15)12-8/h6-9H,5H2,1-4H3,(H,12,15)(H,13,14),InChI=1S/C11H20N2O2/c1-6(2)7-9(14)13-8(10(15)12-7)11(3,4)5/h6-8H,1-5H3,(H,12,15)(H,13,14),InChI=1S/C11H20N2O2/c1-5-7(4)9-11(15)12-8(6(2)3)10(14)13-9/h6-9H,5H2,1-4H3,(H,12,15)(H,13,14) 212.15247788,212.15247788,212.15247788,212.15247788,212.15247788,212.15247788 CNP0431172,CNP0036364,CNP0401878,CNP0105788,CNP0314090,CNP0320790 C11H20N2O2,C11H20N2O2,C11H20N2O2,C11H20N2O2,C11H20N2O2,C11H20N2O2 nan,nan,nan,nan,nan,nan O=C1NC(C(=O)NCCCC1)CC(C)C,O=C(O)N1CCC(N2CCCCC2)CC1,O=C1NC(C(=O)N1CC(C)C)C(C)CC,O=C1NC(C(=O)NC1CC(C)C)C(C)C,OC1=NC(C(O)=NC1C(C)C)C(C)(C)C,O=C1NC(C(=O)NC1C(C)C)C(C)CC 492,492,492,492,492,492 1.0,0.8235860216907436,0.8271994771146817,0.932730946578071,0.9322036860002533,0.932730946578071 1.0,0.9935780299749192,0.9935780299749192,0.992359829850611,0.9555604031627613 InChI=1S/C12H22N2O2/c15-11-7-3-1-5-9-13-12(16)8-4-2-6-10-14-11/h1-10H2,(H,13,16)(H,14,15),InChI=1S/C12H22N2O2/c1-7(2)5-9-11(15)14-10(6-8(3)4)12(16)13-9/h7-10H,5-6H2,1-4H3,(H,13,16)(H,14,15),InChI=1S/C12H22N2O2/c1-5-8(4)10-12(16)13-9(6-7(2)3)11(15)14-10/h7-10H,5-6H2,1-4H3,(H,13,16)(H,14,15),InChI=1S/C12H22N2O2/c1-8(2)13-5-10-11(6-13)16-7-12(15)14(10)9(3)4/h8-11H,5-7H2,1-4H3,InChI=1S/C12H22N2O2/c1-5-7(3)9-11(15)14-10(8(4)6-2)12(16)13-9/h7-10H,5-6H2,1-4H3,(H,13,16)(H,14,15) 226.168127944,226.168127944,226.168127944,226.168127944,226.168127944 CNP0085830,CNP0165802,CNP0166513,CNP0003770,CNP0278261 C12H22N2O2,C12H22N2O2,C12H22N2O2,C12H22N2O2,C12H22N2O2 nan,nan,nan,nan,nan O=C1NCCCCCC(=O)NCCCCC1,O=C1NC(C(=O)NC1CC(C)C)CC(C)C,O=C1NC(C(=O)NC1CC(C)C)C(C)CC,O=C1N(C(C)C)C2CN(CC2OC1)C(C)C,O=C1NC(C(=O)NC1C(C)CC)C(C)CC 563,563,563,563,563 0.6861720481844301,1.0,1.0,0.5805634964140075,0.9909148273413522 1.0,0.7361144277200782,0.6454626895422649,0.6454626895422649,0.6405267993637062 InChI=1S/C12H22N2O2/c15-11-7-3-1-5-9-13-12(16)8-4-2-6-10-14-11/h1-10H2,(H,13,16)(H,14,15),InChI=1S/C12H22N2O2/c1-8(2)13-5-10-11(6-13)16-7-12(15)14(10)9(3)4/h8-11H,5-7H2,1-4H3,InChI=1S/C12H22N2O2/c1-7(2)5-9-11(15)14-10(6-8(3)4)12(16)13-9/h7-10H,5-6H2,1-4H3,(H,13,16)(H,14,15),InChI=1S/C12H22N2O2/c1-5-8(4)10-12(16)13-9(6-7(2)3)11(15)14-10/h7-10H,5-6H2,1-4H3,(H,13,16)(H,14,15),InChI=1S/C12H22N2O2/c1-5-7(3)9-11(15)14-10(8(4)6-2)12(16)13-9/h7-10H,5-6H2,1-4H3,(H,13,16)(H,14,15) 226.168127944,226.168127944,226.168127944,226.168127944,226.168127944 CNP0085830,CNP0003770,CNP0165802,CNP0166513,CNP0278261 C12H22N2O2,C12H22N2O2,C12H22N2O2,C12H22N2O2,C12H22N2O2 nan,nan,nan,nan,nan O=C1NCCCCCC(=O)NCCCCC1,O=C1N(C(C)C)C2CN(CC2OC1)C(C)C,O=C1NC(C(=O)NC1CC(C)C)CC(C)C,O=C1NC(C(=O)NC1CC(C)C)C(C)CC,O=C1NC(C(=O)NC1C(C)CC)C(C)CC 542,542,542,542,542 0.8405779052095611,0.6878930112339421,1.0,1.0,0.9986672698197642 1.0,0.9741985922991986,0.705849363667647,0.7050960130816445,0.7050960130816445,0.6986658521492758,0.5834408561015193,0.5305063157500869,0.5192293149390351,0.4770719422956608,0.4579478744742386,0.4573711653399604,0.4193622335922487,0.3190526963828504,0.3190526963828504 InChI=1S/C11H12N2O3/c1-11(9(14)12-10(15)13-11)7-3-5-8(16-2)6-4-7/h3-6H,1-2H3,(H2,12,13,14,15),InChI=1S/C11H12N2O3/c14-8-3-1-7(2-4-8)5-9-11(16)12-6-10(15)13-9/h1-4,9,14H,5-6H2,(H,12,16)(H,13,15),InChI=1S/C11H12N2O3/c12-7(11(15)16)4-6-5-13-8-2-1-3-9(14)10(6)8/h1-3,5,7,13-14H,4,12H2,(H,15,16),InChI=1S/C11H12N2O3/c12-9(11(15)16)3-6-5-13-10-4-7(14)1-2-8(6)10/h1-2,4-5,9,13-14H,3,12H2,(H,15,16),InChI=1S/C11H12N2O3/c12-9(11(15)16)3-6-5-13-10-2-1-7(14)4-8(6)10/h1-2,4-5,9,13-14H,3,12H2,(H,15,16),InChI=1S/C11H12N2O3/c1-15-7-5-3-4-6-8(7)9(12)10(13-6)11(14)16-2/h3-5,13H,12H2,1-2H3,InChI=1S/C11H12N2O3/c1-6-8-4-12-5-9(11(15)16-2)7(8)3-10(14)13-6/h4-6H,3H2,1-2H3,(H,13,14),InChI=1S/C11H12N2O3/c12-8(11(15)16)5-7-6-3-1-2-4-9(6)13-10(7)14/h1-4,7-8H,5,12H2,(H,13,14)(H,15,16),InChI=1S/C11H12N2O3/c1-13-7-5-9-8(15-2-3-16-9)4-6(7)10(12)11(13)14/h4-5,10H,2-3,12H2,1H3,InChI=1S/C11H12N2O3/c1-13-6-12-8-5-10(16-3)9(15-2)4-7(8)11(13)14/h4-6H,1-3H3,InChI=1S/C11H12N2O3/c1-12-9-5-3-2-4-8(9)10(15)13(6-7-14)11(12)16/h2-5,14H,6-7H2,1H3,InChI=1S/C11H12N2O3/c1-15-9-3-6-7(4-10(9)16-2)13-5-8(14)11(6)12/h3-5,14H,1-2H3,(H2,12,13),InChI=1S/C11H12N2O3/c1-7(8(2)14)12-13-10-6-4-3-5-9(10)11(15)16/h3-6,13H,1-2H3,(H,15,16),InChI=1S/C11H12N2O3/c1-8(7-9(2)14)12-10-3-5-11(6-4-10)13(15)16/h3-7,12H,1-2H3,InChI=1S/C11H12N2O3/c1-8(6-9(2)14)12-10-4-3-5-11(7-10)13(15)16/h3-7,12H,1-2H3 220.084792244,220.084792244,220.084792244,220.084792244,220.084792244,220.084792244,220.084792244,220.084792244,220.084792244,220.084792244,220.084792244,220.084792244,220.084792244,220.084792244,220.084792244 CNP0154490,CNP0194128,CNP0199786,CNP0230530,CNP0403850,CNP0376144,CNP0191500,CNP0326185,CNP0261407,CNP0395684,CNP0398652,CNP0217877,CNP0183420,CNP0067609,CNP0194396 C11H12N2O3,C11H12N2O3,C11H12N2O3,C11H12N2O3,C11H12N2O3,C11H12N2O3,C11H12N2O3,C11H12N2O3,C11H12N2O3,C11H12N2O3,C11H12N2O3,C11H12N2O3,C11H12N2O3,C11H12N2O3,C11H12N2O3 nan,nan,Indoles and derivatives,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Benzene and substituted derivatives O=C1NC(=O)C(N1)(C2=CC=C(OC)C=C2)C,O=C1NC(C(=O)NC1)CC2=CC=C(O)C=C2,O=C(O)C(N)CC1=CNC=2C=CC=C(O)C21,O=C(O)C(N)CC1=CNC=2C=C(O)C=CC21,O=C(O)C(N)CC1=CNC=2C=CC(O)=CC21,O=C(OC)C=1NC=2C=CC=C(OC)C2C1N,O=C(OC)C1=CN=CC2=C1CC(=O)NC2C,O=C(O)C(N)CC1C(=O)NC=2C=CC=CC21,O=C1N(C2=CC=3OCCOC3C=C2C1N)C,O=C1C=2C=C(OC)C(OC)=CC2N=CN1C,O=C1C=2C=CC=CC2N(C(=O)N1CCO)C,OC1=CN=C2C=C(OC)C(OC)=CC2=C1N,O=C(O)C=1C=CC=CC1NN=C(C(=O)C)C,O=C(C=C(NC1=CC=C(C=C1)[N+](=O)[O-])C)C,O=C(C=C(NC1=CC=CC(=C1)[N+](=O)[O-])C)C 167,167,167,167,167,167,167,167,167,167,167,167,167,167,167 0.7557077184535012,1.0,0.6036717957125685,0.6043486436414917,0.6093845546325913,0.5889666666888504,0.5479455017300787,0.5473824530247399,0.538847739306891,0.5103203524989184,0.4980429056685643,0.5034578807689226,0.493382670678787,0.4522627887675734,0.45166670197559383 1.0,1.0 InChI=1S/C15H20N2O3/c1-9(2)7-12-14(19)17-13(15(20)16-12)8-10-3-5-11(18)6-4-10/h3-6,9,12-13,18H,7-8H2,1-2H3,(H,16,20)(H,17,19),InChI=1S/C15H20N2O3/c1-9(2)7-12-14(19)17-13(15(20)16-12)8-10-3-5-11(18)6-4-10/h3-6,9,12-13,18H,7-8H2,1-2H3,(H,16,20)(H,17,19) , CCMSLIB00000211284,CCMSLIB00000211284 , Carboxylic acids and derivatives,Carboxylic acids and derivatives CC(C)CC1C(=O)NC(C(=O)N1)CC2=CC=C(C=C2)O,CC(C)CC1C(=O)NC(C(=O)N1)CC2=CC=C(C=C2)O 388,388 1.0,1.0 1.0,0.7637298759586976,0.7450540605992078,0.719724309351853,0.6934964115877236,0.6846552911049435,0.6532543502141274,0.5986967181526964,0.5716841830754775,0.5646481170464963,0.0 InChI=1S/C12H14N2O3/c1-7-11(16)14-10(12(17)13-7)6-8-2-4-9(15)5-3-8/h2-5,7,10,15H,6H2,1H3,(H,13,17)(H,14,16),InChI=1S/C12H14N2O3/c1-17-8-2-3-11-9(5-8)7(6-14-11)4-10(13)12(15)16/h2-3,5-6,10,14H,4,13H2,1H3,(H,15,16),InChI=1S/C12H14N2O3/c1-2-7-12(8-5-3-4-6-8)9(15)13-11(17)14-10(12)16/h2-3,5,8H,1,4,6-7H2,(H2,13,14,15,16,17),InChI=1S/C12H14N2O3/c15-7-10-12(17)13-9(11(16)14-10)6-8-4-2-1-3-5-8/h1-5,9-10,15H,6-7H2,(H,13,17)(H,14,16),InChI=1S/C12H14N2O3/c1-17-7-2-3-10-9(6-7)8(4-5-13)11(14-10)12(15)16/h2-3,6,14H,4-5,13H2,1H3,(H,15,16),InChI=1S/C9H18N2O3S/c1-9(2,3)8(14)11-5-15-4-6(10)7(12)13/h6H,4-5,10H2,1-3H3,(H,11,14)(H,12,13),InChI=1S/C12H14N2O3/c1-2-17-12-13-10-6-4-3-5-9(10)11(16)14(12)7-8-15/h3-6,15H,2,7-8H2,1H3,InChI=1S/C12H14N2O3/c15-11(16)7-14-12(17)10-5-8-3-1-2-4-9(8)6-13-10/h1-4,10,13H,5-7H2,(H,14,17)(H,15,16),InChI=1S/C12H14N2O3/c15-9-7-14(5-6-16-8-9)12-13-10-3-1-2-4-11(10)17-12/h1-4,9,15H,5-8H2,InChI=1S/C12H14N2O3/c1-8(15)13-7-6-12(17)9-4-2-3-5-10(9)14-11(12)16/h2-5,17H,6-7H2,1H3,(H,13,15)(H,14,16),InChI=1S/C10H19O4P/c1-9(2)5-4-6-10(3)7-8-14-15(11,12)13/h5,7H,4,6,8H2,1-3H3,(H2,11,12,13) 234.100442308,234.100442308,234.100442308,234.100442308,234.100442308,234.103813436,234.100442308,234.100442308,234.100442308,234.100442308,234.102095718 CNP0302742,CNP0002348,CNP0367180,CNP0365616,CNP0263852,CNP0325814,CNP0063334,CNP0388942,CNP0009362,CNP0433000,CNP0419716 C12H14N2O3,C12H14N2O3,C12H14N2O3,C12H14N2O3,C12H14N2O3,C9H18N2O3S,C12H14N2O3,C12H14N2O3,C12H14N2O3,C12H14N2O3,C10H19O4P nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan O=C1NC(C(=O)NC1C)CC2=CC=C(O)C=C2,O=C(O)C(N)CC1=CNC=2C=CC(OC)=CC21,O=C1NC(=O)C(C(=O)N1)(CC=C)C2C=CCC2,O=C1NC(C(=O)NC1CO)CC=2C=CC=CC2,O=C(O)C=1NC=2C=CC(OC)=CC2C1CCN,O=C(O)C(N)CSCNC(=O)C(C)(C)C,O=C1C=2C=CC=CC2N=C(OCC)N1CCO,O=C(O)CNC(=O)C1NCC=2C=CC=CC2C1,OC1COCCN(C2=NC=3C=CC=CC3O2)C1,O=C(NCCC1(O)C(=O)NC=2C=CC=CC21)C,O=P(O)(O)OCC=C(C)CCC=C(C)C 207,207,207,207,207,207,207,207,207,207,207 1.0,0.39604255061640137,0.37686928541018716,0.7355369463024352,0.3697252438006917,0.3590285393964166,0.35077508862580464,0.38890540911311977,0.3353225489470381,0.35169812571404385,0.21332789757788656 1.0,1.0 InChI=1S/C15H20N2O3/c1-9(2)7-12-14(19)17-13(15(20)16-12)8-10-3-5-11(18)6-4-10/h3-6,9,12-13,18H,7-8H2,1-2H3,(H,16,20)(H,17,19),InChI=1S/C15H20N2O3/c1-9(2)7-12-14(19)17-13(15(20)16-12)8-10-3-5-11(18)6-4-10/h3-6,9,12-13,18H,7-8H2,1-2H3,(H,16,20)(H,17,19) , CCMSLIB00000211284,CCMSLIB00000211284 , Carboxylic acids and derivatives,Carboxylic acids and derivatives CC(C)CC1C(=O)NC(C(=O)N1)CC2=CC=C(C=C2)O,CC(C)CC1C(=O)NC(C(=O)N1)CC2=CC=C(C=C2)O 237,237 1.0,1.0 1.0 InChI=1S/C14H16N2O3/c17-10-5-3-9(4-6-10)8-11-14(19)16-7-1-2-12(16)13(18)15-11/h3-6,11-12,17H,1-2,7-8H2,(H,15,18) CCMSLIB00000850450 Carboxylic acids and derivatives OC1=CC=C(CC2NC(=O)C3CCCN3C2=O)C=C1 308 1.0 1.0 InChI=1S/C14H18N2O3/c1-8(2)12-14(19)15-11(13(18)16-12)7-9-3-5-10(17)6-4-9/h3-6,8,11-12,17H,7H2,1-2H3,(H,15,19)(H,16,18) CCMSLIB00000211295 Carboxylic acids and derivatives CC(C)C1C(=O)NC(C(=O)N1)CC2=CC=C(C=C2)O 395 1.0 1.0,0.9935844383018752,0.939763374470524,0.8671198782230711,0.8671198782230711,0.858053372002371,0.8433445945664334,0.8311760323893413,0.8101473968041539,0.7932343170255242,0.78890004379572,0.7785411274112751,0.7648437265291116,0.742768178924432,0.7419733036443609,0.7300933480522968,0.7300933480522968,0.7300933480522968,0.7294538164400173,0.7242245905472438,0.6870681214896907,0.6541182542136121,0.6479964145298345,0.6411469515546475,0.6360761178906257,0.6220443082335275,0.6200136492734605,0.6129801125012225,0.5620685993002942,0.5569920661880706,0.5557909097611191,0.5197442019892249,0.5009772009995968,0.4817204288442051,0.4740555314387227,0.4604873504055839,0.4463630169038686,0.3887564731882569,0.3401772977208372,0.2594883489406461 InChI=1S/C18H18N2O3/c1-19-16-6-4-3-5-15(16)17(21)20(18(19)22)12-11-13-7-9-14(23-2)10-8-13/h3-10H,11-12H2,1-2H3,InChI=1S/C18H18N2O3/c1-20-16(11-12-7-9-13(23-2)10-8-12)17(21)19-15-6-4-3-5-14(15)18(20)22/h3-10,16H,11H2,1-2H3,(H,19,21),InChI=1S/C18H18N2O3/c1-20-16(10-12-6-4-3-5-7-12)17(21)19-15-9-8-13(23-2)11-14(15)18(20)22/h3-9,11,16H,10H2,1-2H3,(H,19,21),InChI=1S/C18H18N2O3/c19-14-8-5-7-13(12-14)6-3-1-2-4-9-17(23)20-18-15(21)10-11-16(18)22/h1-9,12,21H,10-11,19H2,(H,20,23),InChI=1S/C18H18N2O3/c19-14-9-7-13(8-10-14)5-3-1-2-4-6-17(23)20-18-15(21)11-12-16(18)22/h1-10,21H,11-12,19H2,(H,20,23),InChI=1S/C18H18N2O3/c19-16(18(21)22)8-13-10-20-17-7-6-14(9-15(13)17)23-11-12-4-2-1-3-5-12/h1-7,9-10,16,20H,8,11,19H2,(H,21,22),InChI=1S/C18H18N2O3/c21-14-8-6-13(7-9-14)11-16-18(23)19-15(17(22)20-16)10-12-4-2-1-3-5-12/h1-9,15-16,21H,10-11H2,(H,19,23)(H,20,22),InChI=1S/C18H18N2O3/c1-23-15-10-11(6-7-14(15)21)16-18(8-9-19-16)12-4-2-3-5-13(12)20-17(18)22/h2-7,10,16,19,21H,8-9H2,1H3,(H,20,22),InChI=1S/C18H18N2O3/c1-13(21)19-15-6-8-16(9-7-15)20-18(22)12-5-14-3-10-17(23-2)11-4-14/h3-12H,1-2H3,(H,19,21)(H,20,22),InChI=1S/C18H18N2O3/c1-22-16-8-7-13(11-17(16)23-2)9-10-20-12-19-15-6-4-3-5-14(15)18(20)21/h3-8,11-12H,9-10H2,1-2H3,InChI=1S/C15H22N2O3S/c1-2-21(19,20)7-6-16-9-12-8-13(11-16)14-4-3-5-15(18)17(14)10-12/h3-5,12-13H,2,6-11H2,1H3,InChI=1S/C18H18N2O3/c1-21-14-3-4-16-15(7-14)13(10-20-16)9-19-8-12-2-5-17-18(6-12)23-11-22-17/h2-7,10,19-20H,8-9,11H2,1H3,InChI=1S/C18H18N2O3/c21-17(7-6-15-3-2-8-23-15)19-10-13-9-14(12-19)16-4-1-5-18(22)20(16)11-13/h1-8,13-14H,9-12H2,InChI=1S/C18H18N2O3/c21-17-8-4-7-16-14-9-13(11-20(16)17)10-19(12-14)18(22)23-15-5-2-1-3-6-15/h1-8,13-14H,9-12H2,InChI=1S/C15H22N2O3S/c1-11(12-7-5-4-6-8-12)16-15(19)17-13(9-10-21-3)14(18)20-2/h4-8,11,13H,9-10H2,1-3H3,(H2,16,17,19),InChI=1S/C18H18N2O3/c1-22-17-9-12-6-8-20-15(13(12)10-18(17)23-2)11-16(21)14-5-3-4-7-19-14/h3-5,7,9-11,20H,6,8H2,1-2H3,InChI=1S/C18H18N2O3/c1-22-17-9-13-5-8-20-15(14(13)10-18(17)23-2)11-16(21)12-3-6-19-7-4-12/h3-4,6-7,9-11,20H,5,8H2,1-2H3,InChI=1S/C18H18N2O3/c1-22-17-8-12-5-7-20-15(14(12)9-18(17)23-2)10-16(21)13-4-3-6-19-11-13/h3-4,6,8-11,20H,5,7H2,1-2H3,InChI=1S/C18H18N2O3/c1-2-14(20-15-6-4-3-5-12(15)18(22)23)13-10-19-9-11-7-8-16(21)17(11)13/h3-6,9-10,14,20H,2,7-8H2,1H3,(H,22,23),InChI=1S/C15H22N2O3S/c1-20-14(18)13(9-11-21-2)17-15(19)16-10-8-12-6-4-3-5-7-12/h3-7,13H,8-11H2,1-2H3,(H2,16,17,19),InChI=1S/C18H18N2O3/c1-18-11-14(12-7-3-2-4-8-12)16(20(21)22)17(23-18)13-9-5-6-10-15(13)19-18/h2-10,14,16-17,19H,11H2,1H3,InChI=1S/C18H18N2O3/c1-9-6-7-12-11(8-9)14-10-4-3-5-13(22-2)16(10)23-18(21)15(14)17(19)20-12/h3-5,9H,6-8H2,1-2H3,(H2,19,20),InChI=1S/C15H22N2O3S/c18-14-11(17-10-4-1-2-5-10)9-20-12(14)8-16-15(19)13-6-3-7-21-13/h3,6-7,10-12,14,17-18H,1-2,4-5,8-9H2,(H,16,19),InChI=1S/C15H19FN2O4/c16-10-3-1-9(2-4-10)15(20)17-5-13-14(19)12(8-22-13)18-11-6-21-7-11/h1-4,11-14,18-19H,5-8H2,(H,17,20),InChI=1S/C15H22N2O3S/c1-21-11-9-13(14(18)19)17-15(20)16-10-5-8-12-6-3-2-4-7-12/h2-4,6-7,13H,5,8-11H2,1H3,(H,18,19)(H2,16,17,20),InChI=1S/C18H18N2O3/c21-17(15-10-13-8-4-5-9-14(13)11-19-15)20-16(18(22)23)12-6-2-1-3-7-12/h1-9,15-16,19H,10-11H2,(H,20,21)(H,22,23),InChI=1S/C14H14N8O/c15-11-9(7-16-8-19-11)12-20-13(23-21-12)10-3-1-6-22(10)14-17-4-2-5-18-14/h2,4-5,7-8,10H,1,3,6H2,(H2,15,16,19),InChI=1S/C18H18N2O3/c1-3-11-8-12(16(22)9-15(11)21)17(23)10-18-19-13-6-4-5-7-14(13)20(18)2/h4-9,21-22H,3,10H2,1-2H3,InChI=1S/C15H22N2O3S/c1-11-7-9-13(10-8-11)21(19,20)17-15-6-4-3-5-14(15)16-12(2)18/h7-10,14-15,17H,3-6H2,1-2H3,(H,16,18),InChI=1S/C13H18N4O5/c1-2-7-8(18)3-6(4-9(7)19)11(17-13(14)15)12(22)16-5-10(20)21/h3-4,11,18-19H,2,5H2,1H3,(H,16,22)(H,20,21)(H4,14,15,17),InChI=1S/C18H18N2O3/c1-3-22-14-6-7-16-15(9-14)17(12(2)23-16)18(21)20-11-13-5-4-8-19-10-13/h4-10H,3,11H2,1-2H3,(H,20,21),InChI=1S/C18H18N2O3/c1-23-17-14(21)9-11-6-7-20(18(19)22)13-8-10-4-2-3-5-12(10)16(17)15(11)13/h2-5,9,13,21H,6-8H2,1H3,(H2,19,22),InChI=1S/C18H18N2O3/c1-3-17(21)13-9-5-7-11-15(13)19-20(23)16-12-8-6-10-14(16)18(22)4-2/h5-12H,3-4H2,1-2H3,InChI=1S/C15H22N2O3S/c1-11(2)7-8-17-9-12-14(10-17)20-13-5-3-4-6-15(13)21(18,19)16-12/h3-6,11-12,14,16H,7-10H2,1-2H3,InChI=1S/C18H18N2O3/c1-11-7-14-15(8-12(11)2)20(10-19-14)18(21)13-5-6-16(22-3)17(9-13)23-4/h5-10H,1-4H3,InChI=1S/C18H18N2O3/c1-2-12-23-18(22)16(13-14-8-10-19-11-9-14)20-17(21)15-6-4-3-5-7-15/h3-11,13H,2,12H2,1H3,(H,20,21),InChI=1S/C23H18O/c24-23-14-8-7-13-20(23)19-15-21(17-9-3-1-4-10-17)22(16-19)18-11-5-2-6-12-18/h1-15,24H,16H2,InChI=1S/C15H21NO6/c1-8(2)12(15(18)19)16-14(17)9-6-10(20-3)13(22-5)11(7-9)21-4/h6-8,12H,1-5H3,(H,16,17)(H,18,19)/p-1,InChI=1S/C13H18N4O5/c1-8(2)15(9(3)4)13(18)14-10-5-11(16(19)20)7-12(6-10)17(21)22/h5-9H,1-4H3,(H,14,18),InChI=1S/C13H18N4O5/c1-6(18)16-9-4-7(5-10(19)11(9)20)13(22)17-8(2-3-14)12(15)21/h4,8-11,19-20H,2,5H2,1H3,(H2,15,21)(H,16,18)(H,17,22) 310.131742436,310.131742436,310.131742436,310.131742436,310.131742436,310.131742436,310.131742436,310.131742436,310.131742436,310.131742436,310.135113564,310.131742436,310.131742436,310.131742436,310.135113564,310.131742436,310.131742436,310.131742436,310.131742436,310.135113564,310.131742436,310.131742436,310.135113564,310.132885308,310.135113564,310.131742436,310.129057068,310.131742436,310.135113564,310.127719676,310.131742436,310.131742436,310.131742436,310.135113564,310.131742436,310.131742436,310.135765196,310.12961093991,310.127719676,310.127719676 CNP0207502,CNP0291376,CNP0427111,CNP0325053,CNP0369301,CNP0181108,CNP0248446,CNP0398376,CNP0108770,CNP0230257,CNP0368103,CNP0368187,CNP0362050,CNP0382148,CNP0378055,CNP0333162,CNP0390563,CNP0390997,CNP0081061,CNP0377644,CNP0059371,CNP0375464,CNP0276914,CNP0291691,CNP0154981,CNP0387918,CNP0229483,CNP0423147,CNP0053500,CNP0226043,CNP0037600,CNP0109856,CNP0206117,CNP0247379,CNP0010902,CNP0070446,CNP0053470,CNP0210743,CNP0029251,CNP0142302 C18H18N2O3,C18H18N2O3,C18H18N2O3,C18H18N2O3,C18H18N2O3,C18H18N2O3,C18H18N2O3,C18H18N2O3,C18H18N2O3,C18H18N2O3,C15H22N2O3S,C18H18N2O3,C18H18N2O3,C18H18N2O3,C15H22N2O3S,C18H18N2O3,C18H18N2O3,C18H18N2O3,C18H18N2O3,C15H22N2O3S,C18H18N2O3,C18H18N2O3,C15H22N2O3S,C15H19FN2O4,C15H22N2O3S,C18H18N2O3,C14H14N8O,C18H18N2O3,C15H22N2O3S,C13H18N4O5,C18H18N2O3,C18H18N2O3,C18H18N2O3,C15H22N2O3S,C18H18N2O3,C18H18N2O3,C23H18O,C15H20NO6-,C13H18N4O5,C13H18N4O5 nan,nan,nan,nan,Benzene and substituted derivatives,Indoles and derivatives,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Tetrahydroisoquinolines,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Benzene and substituted derivatives,nan,nan,nan,nan,nan 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292.121177752,292.121177752,292.121177752,292.121177752,292.121177752,292.12265761608995,292.1158176,292.1158176,292.1158176,292.11904625591,292.1158176,292.1158176,292.1158176,292.1158176,292.1158176,292.121177752,292.121177752,292.11904625591,292.121177752,292.121177752,292.121177752,292.121177752,292.12117775200005,292.121177752,292.121177752,292.121177752,292.121177752,292.121177752,292.121177752,292.121177752,292.121177752,292.121177752,292.121177752,292.121177752,292.122320624,292.12117775200005,292.121177752,292.1158176,292.1158176,292.121177752,292.121177752,292.1158176,292.1158176,292.121177752,292.121177752,292.121177752,292.121177752,292.1158176,292.122320624,292.121177752,292.117154992,292.121177752,292.12232062400005,292.121177752,292.121177752,292.121177752,292.11904625591,292.117154992,292.12232062400005,292.121177752,292.122320624,292.123007592,292.121177752,292.11715499199994 CNP0039290,CNP0406891,CNP0070986,CNP0224521,CNP0319463,CNP0060668,CNP0302336,CNP0089028,CNP0425353,CNP0230628,CNP0204837,CNP0339045,CNP0180175,CNP0304546,CNP0385914,CNP0371544,CNP0305886,CNP0058218,CNP0346948,CNP0043947,CNP0229370,CNP0157132,CNP0010088,CNP0385826,CNP0316576,CNP0372112,CNP0362631,CNP0319280,CNP0373380,CNP0366885,CNP0072137,CNP0122942,CNP0271721,CNP0321956,CNP0007739,CNP0408227,CNP0369682,CNP0262875,CNP0161427,CNP0365508,CNP0073710,CNP0420390,CNP0334891,CNP0112579,CNP0299369,CNP0355935,CNP0082969,CNP0216236,CNP0007586,CNP0025141,CNP0035793,CNP0310376,CNP0004084,CNP0318062,CNP0303982,CNP0266588,CNP0188947,CNP0047937,CNP0088924,CNP0195508,CNP0016221,CNP0317038,CNP0068890,CNP0387882 C18H16N2O2,C18H16N2O2,C18H16N2O2,C18H16N2O2,C18H16N2O2,C13H18N5OS+,C12H20O8,C12H20O8,C12H20O8,C15H18NO5-,C12H20O8,C12H20O8,C12H20O8,C12H20O8,C12H20O8,C18H16N2O2,C18H16N2O2,C15H18NO5-,C18H16N2O2,C18H16N2O2,C18H16N2O2,C18H16N2O2,C18H16N2O2,C18H16N2O2,C18H16N2O2,C18H16N2O2,C18H16N2O2,C18H16N2O2,C18H16N2O2,C18H16N2O2,C18H16N2O2,C18H16N2O2,C18H16N2O2,C18H16N2O2,C15H17FN2O3,C18H16N2O2,C18H16N2O2,C12H20O8,C12H20O8,C18H16N2O2,C18H16N2O2,C12H20O8,C12H20O8,C18H16N2O2,C18H16N2O2,C18H16N2O2,C18H16N2O2,C12H20O8,C15H17FN2O3,C18H16N2O2,C13H16N4O4,C18H16N2O2,C15H17FN2O3,C18H16N2O2,C18H16N2O2,C18H16N2O2,C15H18NO5-,C13H16N4O4,C15H17FN2O3,C18H16N2O2,C15H17FN2O3,C17H21ClO2,C18H16N2O2,C13H16N4O4 nan,nan,nan,nan,Indoles and derivatives,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Phenols,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Lactones,nan,nan,nan,nan,Organooxygen compounds,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Diazanaphthalenes,nan,nan,nan,Benzene and substituted derivatives,nan,nan,nan,Naphthopyrans,nan O=C(NC1=CC=C(C#CC2=CC=C(C=C2)NC(=O)C)C=C1)C,O=C(NC=1C=CC=2NC=CC2C1)CC3=CC=C4C(OCC4)=C3,O=C1C=CN(C(=O)N1CC=2C=CC=CC2)CC=3C=CC=CC3,O=C1N(C=2C=CC=CC2C1(O)C3=CNC=4C=CC=CC43)CC,O=C1OC(NC2=CC=C(C=C2)C)C=3C=4C=CC=CC4N(C13)C,O=C1N(C(=S)NC1CCCNC(N)=[NH2+])C=2C=CC=CC2,O=C1OC(CC1)C(OC2OC(CO)C(O)C(O)C2O)C,O=C1OCCC(OC2OC(CO)C(O)C(O)C2O)(C)C1,OCC1OC(OC2(C)CC3OC3C2O)C(O)C(O)C1O,O=C1C=C([O-])N(C=2C(OCC(O)C(O)(C)C)=CC=CC12)C,O=C1OC(C)CC(OC2OC(CO)C(O)C(O)C2O)C1,O=C1OCC(C)(C)C1OC2OC(CO)C(O)C(O)C2O,OCC1OC(OC2C=COC(C)C2O)C(O)C(O)C1O,OCC1OC(OC2C=CC(O)CC2O)C(O)C(O)C1O,OCC1OC(OC2C=CCC(O)C2O)C(O)C(O)C1O,O=C1OC(=NC1=CNC(C=2C=CC=CC2)C)C=3C=CC=CC3,O=C1NC(=CN=C1CC=2C=CC=CC2)CC3=CC=C(O)C=C3,O=C([O-])CCC(=O)N1CC2=CC(OC)=C(OC)C=C2CC1,O=C1C=2C=CC=CC2N(C(=O)C3N1C=4C=CC=CC4C3)CC,O=C1OC=2C=CC=CC2C=C1C(=NCCC3=NC=CC=C3)C,O=C1NC2=CC=C(C=C2C1(O)C=3C=4C=CC=CC4NC3C)C,O=C1OC(=NC1=CC2=CC=C(C=C2)N(C)C)C=3C=CC=CC3,O=C(NC1=CC=C(C(=C1)C)C)C2=CC=3C=CC=CC3OC2=N,O=C1N(C=2C=CC=CC2C1(O)C=3C=4C=CC=CC4NC3C)C,O=C1C=C(NCCNC=2C=CC=CC2)C(=O)C=3C=CC=CC13,O=C1N(C2=CC=CC(=C2)C)C(=O)C3N1CC=4C=CC=CC4C3,O=C1C=2C=CC=CC2C(=O)N1CNC=3C=CC=CC3C4CC4,OC1=NC(C(O)=NC1=CC=2C=CC=CC2)CC=3C=CC=CC3,O=C1N(C(=O)C2N1CC=3C=CC=CC3C2)CC=4C=CC=CC4,O=C(OC1C2=NC=3C=CC=CC3CN2CC1)C=4C=CC=CC4,O=C1C(C(=O)N(C=2C=CC=CC2)N1C=3C=CC=CC3)=C(C)C,O=C1NCCC=2C=3C=C(OCC=4C=CC=CC4)C=CC3NC12,O=C(NC(C=1C=CC=CC1)C)C(=O)C2=CNC=3C=CC=CC32,O=C1C=2C=C(OCC=3C=CC=CC3)C=CC2N=C4N1CCC4,O=C1OCC2N1C3=CC(F)=CC=C3CN(CC2)C4COC4,N#CC1=C(OC2=CC(O)=CC=C2C1C3=CC=C(C=C3)CC)N,N1=CC=2C=CC=CC2C=3C=4OCOC4C=C5C3C1N(C)CC5,O=C1OCC(C)(C)C1OCC2OC(O)C(O)C(O)C2O,OCC1OC2OC3CC(O)OC(C)C3OC2C(O)C1O,O=C(O)C1NC(C=2C=CC=CC2)C=3NC=4C=CC=CC4C3C1,OC=1C=C(OCC)C=CC1C=2N=CN=CC2C=3C=CC=CC3,O=C(OC1(C)CC(O)C2(O)CC(O)OC(OC)C21O)C,O=C(O)C1OC(OC(=O)C(CC)CC)C(O)C(O)C1O,O=C(O)C=1C=C(N=C2C=CC(=CC21)C(C)C)C3=NC=CC=C3,O=C(O)C=1C=C(N=C2C=CC(=CC21)C(C)C)C=3C=CN=CC3,OC1=CC=C(C=C1)CC2=NC=C(N=C2)CC3=CC=C(O)C=C3,O=C(NC=1C=CC=2C=CC=CC2C1)NC=3C=CC=CC3OC,O=C(O)C1OC(OC2CCCCC2O)C(O)C(O)C1O,O=C(NC(C)C)C=1ON=C(C=2C=CC(F)=CC2)C1C(O)C,O=C(C1=CC2=CC3=CC(C(=O)C)=C(N=C3C=C2N=C1C)C)C,O=C(NC1CCN(C(=O)C)C1C(=O)OC)C2=NC=CN=C2,O=C([O-])C1=CC=2C=3NC=4C=CC=CC4C3CC[N+]2C=C1CC,O=C(N1CC2OCC(=O)N(CC3=CC=C(F)C=C3)C2C1)C,O=C(O)C1=CC=CC=2N=C3C=CC=C(C3=NC21)CC=C(C)C,O=C(O)C1=CC=CC2=NC=3C(N=C21)=CC=CC3CC=C(C)C,O=C(C=CC=1OC=CC1)N2CC=3C=4C=CC=CC4NC3CC2,O=C([O-])C1CC(=O)N(CCOC)C1C=2C=CC=C(OC)C2,O=C(O)C=1C(=NOC1C(NC(=O)C2=NN(C(=C2)C)C)C)C,O=C(NC(C)C)C=1C(=NOC1C(O)C)C=2C=CC(F)=CC2,O1C2=CC=C(C=C2OC1)C3NCCC=4C=5C=CC=CC5NC43,O=C1C2=CC=C(F)C=C2OC3CN(CC3N1C)C4COC4,ClC=1C=2OC(C=CC2C(O)=CC1C)(C)CCC=C(C)C,N#CCCN(C)CC1=CC(=O)OC2=CC=C3C=CC=CC3=C21,O=[N+]([O-])C1=CC=C(NN=CC=CCCCC)C(=C1)[N+](=O)[O-] 267,267,267,267,267,267,267,267,267,267,267,267,267,267,267,267,267,267,267,267,267,267,267,267,267,267,267,267,267,267,267,267,267,267,267,267,267,267,267,267,267,267,267,267,267,267,267,267,267,267,267,267,267,267,267,267,267,267,267,267,267,267,267,267 1.0,0.9689079830046691,0.8727362829805614,0.869599463673606,0.8537214516608588,0.8427126561296087,0.8160736557726471,0.8117947006099007,0.8086255711925144,0.8295793722490081,0.8108146805022578,0.809420121081672,0.8092769055376523,0.8078492105024844,0.8076794519165003,0.8215171913827858,0.8119205635442087,0.8388749506556209,0.8214443985655998,0.831865960018107,0.8217386967720174,0.8098407612955507,0.8087330377607681,0.8193095621097362,0.8071617534303807,0.8057782643601767,0.800375667135198,0.8009334472375043,0.8074486891858851,0.7945244974093528,0.7801418048739218,0.8276684650773819,0.8150827976709858,0.828276819472351,0.7776040947047694,0.7790101691612346,0.7582830371667618,0.7376402098573028,0.7349351756922844,0.7874228534858358,0.735654074489937,0.7139107910442669,0.7131239212480395,0.7232129654048881,0.7229707927504445,0.7024022913679545,0.7067749602076238,0.6945090943561211,0.68920590979803,0.7051490939597245,0.6787010825889312,0.6604431607572046,0.662149467677026,0.6772187132328844,0.6778800244393522,0.6821569825311221,0.5533259249042536,0.5167527798529099,0.4738957538942584,0.4852553106585967,0.4624777638078138,0.46127093942505976,0.4666183553987749,0.37346991724949635 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C16H15N3OS,C17H15NO4,C17H15NO4,C17H15NO4,C17H15NO4,C17H15NO4,C17H15NO4,C17H15NO4,C17H15NO4,C17H15NO4,C17H15NO4,C17H15NO4,C17H15NO4,C17H15NO4,C17H15NO4,C17H15NO4,C17H15NO4,C17H15NO4,C17H15NO4,C17H15NO4,C17H15NO4,C17H15NO4,C17H15NO4,C17H15NO4,C17H15NO4,C17H15NO4,C16H15N3OS,C17H15NO4,C17H15NO4,C17H15NO4,C17H15NO4,C17H15NO4,C17H15NO4,C17H15NO4,C17H15NO4,C17H15NO4,C12H15N3O6,C17H15NO4,C17H15NO4,C16H15N3OS,C17H15NO4,C17H15NO4,C17H15NO4,C17H15NO4,C17H15NO4,C17H15NO4,C17H15NO4,C12H15N3O6,C17H15NO4,C17H15NO4,C17H15NO4,C12H15N3O6,C10H14F7NO nan,nan,nan,nan,nan,nan,nan,Indanes,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Isoquinolines and derivatives,nan,nan,nan,nan,nan,nan,nan,nan,Benzene and substituted derivatives,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan 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280,280,280,280,280,280,280,280,280,280,280,280,280,280,280,280,280,280,280,280,280,280,280,280,280,280,280,280,280,280,280,280,280,280,280,280,280,280,280,280,280,280,280,280,280,280,280,280,280,280,280,280,280 0.9830254943773067,0.991112289293253,0.9968162977647164,0.9915738763951938,0.991044870880897,0.9912658998856567,0.968598161115522,0.9674324723968882,0.9430040694634295,0.9265713795380262,0.9397374374696951,1.0,0.9326593911388464,0.9262339160415949,0.9210798002434012,0.8913593035123734,0.8927722896616365,0.8664636446082512,0.8826927169811835,0.868711190208791,0.8704748962966553,0.8764183623299621,0.8833972943726576,0.8596304982592915,0.8343479080341788,0.8472351714085927,0.8316700454511052,0.8397534428857618,0.8342018823365849,0.8612619928904899,0.8244385707569499,0.8248196661264733,0.8113355362443934,0.8136212431169393,0.8138166951143445,0.8159195583437283,0.7944422265599678,0.7937947743204108,0.800548056260266,0.7715489096258762,0.6853288388252584,0.6827996749640411,0.6830108194447193,0.6528897488528345,0.6291185633249315,0.5717464970000052,0.5071185760815745,0.4964279683519385,0.513363081055799,0.4877563605925767,0.48816807700395104,0.4457833199908263,0.3554459401454446 1.0,0.9445948628453948,0.69762565273711,0.6580218726110729,0.641897830016299,0.5885279381103947,0.5733620236126161,0.567304957118365,0.5669428086651953,0.5270204982569151,0.5094378591510148,0.4724038313398574,0.3079517023545118 InChI=1S/C19H15NO2/c1-13-18(17(21)12-11-14-7-3-2-4-8-14)19(22)15-9-5-6-10-16(15)20-13/h2-12H,1H3,(H,20,22),InChI=1S/C19H15NO2/c21-16(12-19(22)14-6-2-1-3-7-14)11-10-15-13-20-18-9-5-4-8-17(15)18/h1-13,20,22H,InChI=1S/C16H18O5/c1-4-5-11-8-14(17)21-15-9(2)13(7-6-12(11)15)20-10(3)16(18)19/h6-8,10H,4-5H2,1-3H3,(H,18,19)/p-1,InChI=1S/C16H18O5/c1-3-4-5-11-8-15(19)21-16-10(2)13(7-6-12(11)16)20-9-14(17)18/h6-8H,3-5,9H2,1-2H3,(H,17,18)/p-1,InChI=1S/C16H18O5/c1-4-5-13-9(2)12-7-6-11(20-10(3)15(17)18)8-14(12)21-16(13)19/h6-8,10H,4-5H2,1-3H3,(H,17,18)/p-1,InChI=1S/C16H18O5/c1-3-4-5-11-8-15(17)21-14-9-12(6-7-13(11)14)20-10(2)16(18)19/h6-10H,3-5H2,1-2H3,(H,18,19)/p-1,InChI=1S/C16H18O5/c1-4-20-13-7-5-11-9(2)12(6-8-14(17)18)16(19)21-15(11)10(13)3/h5,7H,4,6,8H2,1-3H3,(H,17,18)/p-1,InChI=1S/C16H18O5/c1-3-8-20-11-4-5-12-10(2)13(6-7-15(17)18)16(19)21-14(12)9-11/h4-5,9H,3,6-8H2,1-2H3,(H,17,18)/p-1,InChI=1S/C16H18O5/c1-9(2)20-11-4-5-12-10(3)13(6-7-15(17)18)16(19)21-14(12)8-11/h4-5,8-9H,6-7H2,1-3H3,(H,17,18)/p-1,InChI=1S/C19H15NO2/c21-18-16-12-8-9-13(10-12)17(16)19(22)20(18)15-7-3-5-11-4-1-2-6-14(11)15/h1-9,12-13,16-17H,10H2,InChI=1S/C16H18O5/c1-4-7-20-13-6-5-11-9(2)12(8-14(17)18)16(19)21-15(11)10(13)3/h5-6H,4,7-8H2,1-3H3,(H,17,18)/p-1,InChI=1S/C16H18O5/c1-8(2)20-13-6-5-11-9(3)12(7-14(17)18)16(19)21-15(11)10(13)4/h5-6,8H,7H2,1-4H3,(H,17,18)/p-1,InChI=1S/C10H18N4O6/c11-5(8(17)18)2-1-3-13-10(12)14-6(9(19)20)4-7(15)16/h5-6H,1-4,11H2,(H,15,16)(H,17,18)(H,19,20)(H3,12,13,14)/p-1 289.11027872000005,289.11027872000005,289.10814722391,289.10814722391,289.10814722391,289.10814722391,289.10814722391,289.10814722391,289.10814722391,289.11027872000005,289.10814722391,289.10814722391,289.11535784391003 CNP0265283,CNP0284817,CNP0222590,CNP0170025,CNP0068367,CNP0054226,CNP0303142,CNP0254551,CNP0052706,CNP0058447,CNP0037108,CNP0023271,CNP0083354 C19H15NO2,C19H15NO2,C16H17O5-,C16H17O5-,C16H17O5-,C16H17O5-,C16H17O5-,C16H17O5-,C16H17O5-,C19H15NO2,C16H17O5-,C16H17O5-,C10H17N4O6- Quinolines and derivatives,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan O=C(C=CC=1C=CC=CC1)C=2C(=O)C=3C=CC=CC3NC2C,O=C(C=CC1=CNC=2C=CC=CC12)C=C(O)C=3C=CC=CC3,O=C1OC2=C(C=CC(OC(C(=O)[O-])C)=C2C)C(=C1)CCC,O=C1OC2=C(C=CC(OCC(=O)[O-])=C2C)C(=C1)CCCC,O=C1OC=2C=C(OC(C(=O)[O-])C)C=CC2C(=C1CCC)C,O=C1OC=2C=C(OC(C(=O)[O-])C)C=CC2C(=C1)CCCC,O=C1OC2=C(C=CC(OCC)=C2C)C(=C1CCC(=O)[O-])C,O=C1OC=2C=C(OCCC)C=CC2C(=C1CCC(=O)[O-])C,O=C1OC=2C=C(OC(C)C)C=CC2C(=C1CCC(=O)[O-])C,O=C1N(C(=O)C2C3C=CC(C3)C12)C4=CC=CC=5C=CC=CC54,O=C1OC2=C(C=CC(OCCC)=C2C)C(=C1CC(=O)[O-])C,O=C1OC2=C(C=CC(OC(C)C)=C2C)C(=C1CC(=O)[O-])C,O=C([O-])CC(NC(=[NH2+])NCCCC(C(=O)[O-])[NH3+])C(=O)[O-] 279,279,279,279,279,279,279,279,279,279,279,279,279 1.0,0.957271914227056,0.7724785786086281,0.7423819640368104,0.7316856179998723,0.6920341001683006,0.6782803674578384,0.6740912226856558,0.6737722489173866,0.64484408392516,0.6309570567766686,0.6028066891235482,0.4792580613026137 1.0,1.0,0.8302988054202178,0.8296262127897871,0.5514738911195152,0.5363243404168745,0.5331696739860818,0.5266172972290164,0.5155359752145618,0.5155359752145618,0.5079006804858649,0.4608397967545483,0.4569683732934541,0.4476163356812395,0.4404015691698265,0.4275225174654437,0.4185875419028668,0.3547551099017766,0.3508762397411584,0.3470092759624706,0.3344671244883882,0.3254404115927284,0.3203407015515059,0.3160966374603283,0.2952255524795352,0.284418357184918,0.2668628607558281,0.2518183191891182,0.2416568923619662,0.1310084650062643,0.0361165234166122,0.0237297040447105 InChI=1S/C16H18N2O2/c1-18(14-8-10-15(20-2)11-9-14)17-16(19)12-13-6-4-3-5-7-13/h3-11H,12H2,1-2H3,(H,17,19),InChI=1S/C16H18N2O2/c1-18(14-9-6-10-15(12-14)20-2)17-16(19)11-13-7-4-3-5-8-13/h3-10,12H,11H2,1-2H3,(H,17,19),InChI=1S/C16H18N2O2/c1-20-15-9-7-14(8-10-15)12-18-16(19)17-11-13-5-3-2-4-6-13/h2-10H,11-12H2,1H3,(H2,17,18,19),InChI=1S/C16H18N2O2/c1-2-20-15-11-7-6-10-14(15)18-16(19)17-12-13-8-4-3-5-9-13/h3-11H,2,12H2,1H3,(H2,17,18,19),InChI=1S/C16H18N2O2/c19-16(15-7-4-12-20-15)18-10-8-17(9-11-18)13-14-5-2-1-3-6-14/h1-7,12H,8-11,13H2,InChI=1S/C16H18N2O2/c1-11-8-9-16(2)13(19)10-14(18(11)16)17-15(20)12-6-4-3-5-7-12/h3-7,10-11H,8-9H2,1-2H3,(H,17,20),InChI=1S/C16H18N2O2/c1-11(2)9-13-16(20)18(3)14(15(19)17-13)10-12-7-5-4-6-8-12/h4-11H,1-3H3,(H,17,19),InChI=1S/C16H18N2O2/c1-11(2)9-14-15(19)17-13(16(20)18(14)3)10-12-7-5-4-6-8-12/h4-11H,1-3H3,(H,17,19),InChI=1S/C16H18N2O2/c1-9(2)8-11-14-13(16(20)17-11)15(19)10-6-4-5-7-12(10)18(14)3/h4-7,9,11H,8H2,1-3H3,(H,17,20),InChI=1S/C16H18N2O2/c1-4-9(2)13-14-12(16(20)17-13)15(19)10-7-5-6-8-11(10)18(14)3/h5-9,13H,4H2,1-3H3,(H,17,20),InChI=1S/C16H18N2O2/c1-11(19)15-13(12-7-5-4-6-8-12)9-14(20)18(3)16(15,2)10-17/h4-8,13,15H,9H2,1-3H3,InChI=1S/C16H18N2O2/c1-9(2)14-12-7-6-11(5-4-10(3)15(17)19)8-13(12)18-16(14)20/h4,6-8H,5H2,1-3H3,(H2,17,19)(H,18,20),InChI=1S/C16H18N2O2/c1-18-8-16(20,9-19)6-12-11-3-2-4-13-15(11)10(7-17-13)5-14(12)18/h2-4,6-7,14,17,19-20H,5,8-9H2,1H3,InChI=1S/C16H18N2O2/c1-10-2-5-14-13(8-10)17-15(20-14)12-6-7-18(9-12)16(19)11-3-4-11/h2,5,8,11-12H,3-4,6-7,9H2,1H3,InChI=1S/C16H18N2O2/c1-10-5-6-11-3-2-4-13-15(11)12(9-18-13)7-14(16(19)20)17-8-10/h2-5,9,14,17-18H,6-8H2,1H3,(H,19,20),InChI=1S/C16H18N2O2/c1-9(2)6-13-11-4-3-5-12-15(11)10(8-17-12)7-14(18-13)16(19)20/h3-6,8,13-14,17-18H,7H2,1-2H3,(H,19,20),InChI=1S/C16H18N2O2/c1-2-6-11-13(19)9-8-12-15(11)16(20)18-10-5-3-4-7-14(18)17-12/h2,8-9,19H,1,3-7,10H2,InChI=1S/C13H22N2O2S/c1-3-7-18(16,17)14-9-13-8-12-5-6-15(13)10-11(12)4-2/h2,11-14H,3,5-10H2,1H3,InChI=1S/C16H18N2O2/c1-18-7-10(8-19)16(20)15-11-3-2-4-12-14(11)9(6-17-12)5-13(15)18/h2-4,6,13,15,17,19-20H,5,7-8H2,1H3,InChI=1S/C16H18N2O2/c1-9(16(19)20)6-12-11-4-3-5-13-15(11)10(8-18-13)7-14(12)17-2/h3-6,8,12,14,17-18H,7H2,1-2H3,(H,19,20),InChI=1S/C16H18N2O2/c1-10(20)11-5-6-14-13(9-11)12-3-2-4-15(16(12)18-14)17-7-8-19/h5-6,9,18-19H,2-4,7-8H2,1H3,InChI=1S/C15H23ClO2/c1-14(2)12-5-4-10(6-7-17)8-15(12,3)9-11(18)13(14)16/h6-7,11-13,18H,4-5,8-9H2,1-3H3,InChI=1S/C15H23ClO2/c1-10-6-13(17)7-11-4-5-12(8-14(10,11)2)15(3,18)9-16/h7,10,12,18H,4-6,8-9H2,1-3H3,InChI=1S/C15H23ClO2/c1-10-7-11(17)8-13(2,3)15(10)6-5-14(4,18)12(16)9-15/h7,12,18H,5-6,8-9H2,1-4H3,InChI=1S/C16H18N2O2/c1-16-7-5-14(19)18(16)8-6-11-12-9-10(20-2)3-4-13(12)17-15(11)16/h3-4,9,17H,5-8H2,1-2H3,InChI=1S/C16H18N2O2/c1-20-11-4-5-14-12(8-11)13-9-18(7-6-15(13)17-14)16(19)10-2-3-10/h4-5,8,10,17H,2-3,6-7,9H2,1H3,InChI=1S/C16H18N2O2/c1-9(18-15(20)11-6-4-5-7-17-11)13-12(19)8-10-14(13)16(10,2)3/h4-7,10,14H,8H2,1-3H3,(H,18,20),InChI=1S/C21H18/c1-4-10-18(11-5-1)16-21(20-14-8-3-9-15-20)17-19-12-6-2-7-13-19/h1-16H,17H2,InChI=1S/C16H18N2O2/c1-11(2)7-9-20-12-5-6-14-13(10-12)16(19)18-8-3-4-15(18)17-14/h5-7,10H,3-4,8-9H2,1-2H3,InChI=1S/C21H18/c1-14(2)19-13-17-9-5-6-10-18(17)20-11-15-7-3-4-8-16(15)12-21(19)20/h3-14H,1-2H3,InChI=1S/C15H23ClO2/c1-12(2)7-10(17)8-14(4)15(12)6-5-13(3,18-14)11(16)9-15/h11H,5-9H2,1-4H3,InChI=1S/C15H23ClO2/c1-10(6-5-7-15(3,4)18)12-9-13(16)11(2)8-14(12)17/h8-10,17-18H,5-7H2,1-4H3 270.136827816,270.136827816,270.136827816,270.136827816,270.136827816,270.136827816,270.136827816,270.136827816,270.136827816,270.136827816,270.136827816,270.136827816,270.136827816,270.136827816,270.136827816,270.136827816,270.136827816,270.140198944,270.136827816,270.136827816,270.136827816,270.138657656,270.138657656,270.138657656,270.136827816,270.136827816,270.136827816,270.140850576,270.136827816,270.140850576,270.138657656,270.138657656 CNP0051169,CNP0061922,CNP0152378,CNP0062535,CNP0176524,CNP0190173,CNP0428911,CNP0231365,CNP0015598,CNP0186650,CNP0062822,CNP0293204,CNP0331035,CNP0067106,CNP0102506,CNP0185866,CNP0387555,CNP0150378,CNP0206306,CNP0319969,CNP0421655,CNP0283565,CNP0232374,CNP0205226,CNP0371253,CNP0363359,CNP0369410,CNP0023601,CNP0327490,CNP0306023,CNP0295777,CNP0296221 C16H18N2O2,C16H18N2O2,C16H18N2O2,C16H18N2O2,C16H18N2O2,C16H18N2O2,C16H18N2O2,C16H18N2O2,C16H18N2O2,C16H18N2O2,C16H18N2O2,C16H18N2O2,C16H18N2O2,C16H18N2O2,C16H18N2O2,C16H18N2O2,C16H18N2O2,C13H22N2O2S,C16H18N2O2,C16H18N2O2,C16H18N2O2,C15H23ClO2,C15H23ClO2,C15H23ClO2,C16H18N2O2,C16H18N2O2,C16H18N2O2,C21H18,C16H18N2O2,C21H18,C15H23ClO2,C15H23ClO2 nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,Prenol lipids,nan,nan,nan,Linear 1,3-diarylpropanoids,nan,nan,nan,nan O=C(NN(C1=CC=C(OC)C=C1)C)CC=2C=CC=CC2,O=C(NN(C=1C=CC=C(OC)C1)C)CC=2C=CC=CC2,O=C(NCC=1C=CC=CC1)NCC2=CC=C(OC)C=C2,O=C(NC=1C=CC=CC1OCC)NCC=2C=CC=CC2,O=C(C=1OC=CC1)N2CCN(CC=3C=CC=CC3)CC2,O=C1C=C(NC(=O)C=2C=CC=CC2)N3C(C)CCC13C,O=C1NC(=CC(C)C)C(=O)N(C1=CC=2C=CC=CC2)C,O=C1NC(=CC=2C=CC=CC2)C(=O)N(C1=CC(C)C)C,O=C1NC(C2=C1C(=O)C=3C=CC=CC3N2C)CC(C)C,O=C1NC(C2=C1C(=O)C=3C=CC=CC3N2C)C(C)CC,N#CC1(N(C(=O)CC(C=2C=CC=CC2)C1C(=O)C)C)C,O=C(N)C(=CCC1=CC=C2C(=C1)NC(=O)C2=C(C)C)C,OCC1(O)C=C2C=3C=CC=C4NC=C(C43)CC2N(C)C1,O=C(N1CCC(C2=NC=3C=C(C=CC3O2)C)C1)C4CC4,O=C(O)C1NCC(=CCC=2C=CC=C3NC=C(C32)C1)C,O=C(O)C1NC(C=C(C)C)C=2C=CC=C3NC=C(C32)C1,O=C1C2=C(N=C3N1CCCCC3)C=CC(O)=C2CC=C,O=S(=O)(NCC1N2CCC(C1)C(C#C)C2)CCC,OC1=C(CO)CN(C)C2CC3=CNC4=CC=CC(=C43)C12,O=C(O)C(=CC1C=2C=CC=C3NC=C(C32)CC1NC)C,O=C(C=1C=CC=2NC=3C(=NCCO)CCCC3C2C1)C,O=CC=C1CCC2C(C)(C)C(Cl)C(O)CC2(C)C1,O=C1C=C2CCC(CC2(C)C(C)C1)C(O)(C)CCl,O=C1C=C(C)C2(CCC(O)(C)C(Cl)C2)C(C)(C)C1,O=C1N2CCC=3C=4C=C(OC)C=CC4NC3C2(C)CC1,O=C(N1CC=2C=3C=C(OC)C=CC3NC2CC1)C4CC4,O=C(NC(=C1C(=O)CC2C1C2(C)C)C)C3=NC=CC=C3,C=1C=CC(=CC1)C=C(C=2C=CC=CC2)CC=3C=CC=CC3,O=C1C=2C=C(OCC=C(C)C)C=CC2N=C3N1CCC3,C=1C=CC=2C=C3C(=CC2C1)C=4C=CC=CC4C=C3C(C)C,O=C1CC2(OC3(C)CCC2(CC3Cl)C(C)(C)C1)C,ClC1=CC(=C(O)C=C1C)C(C)CCCC(O)(C)C 285,285,285,285,285,285,285,285,285,285,285,285,285,285,285,285,285,285,285,285,285,285,285,285,285,285,285,285,285,285,285,285 0.9994500442180432,1.0,0.8691860619090334,0.8703549297215638,0.6614024400722479,0.6565179549242622,0.647692855286924,0.6427582106371447,0.6378413593460563,0.6378413593460563,0.6362333727394632,0.596883043169745,0.5948979316048593,0.5885866454905991,0.5843834581273902,0.5737914417844256,0.5651363315108505,0.5263743422395712,0.5155397752585602,0.5151975187999163,0.5069165192724446,0.4911752692080484,0.48904918919718054,0.4855511395517713,0.4733304725472956,0.4678880145582449,0.4550937570397147,0.4367429702133013,0.430187143722843,0.3488792758665258,0.27924722835653504,0.2708560012061037 1.0,0.5520291610861705,0.5520291610861705,0.5345810779637902,0.4752533193696356,0.1408689288330626,0.1307057402178678,0.0,0.0,0.0 InChI=1S/C18H17BrO3/c1-12-4-7-14(8-5-12)16(20)9-6-13-10-15(19)18(22-3)17(11-13)21-2/h4-11H,1-3H3,InChI=1S/C19H14Cl2O3/c1-11(2)10-23-13-4-5-14-17(9-13)24-18(19(14)22)8-12-3-6-15(20)16(21)7-12/h3-9H,1,10H2,2H3,InChI=1S/C19H14Cl2O3/c1-11(2)10-23-14-5-6-15-17(9-14)24-18(19(15)22)7-12-3-4-13(20)8-16(12)21/h3-9H,1,10H2,2H3,InChI=1S/C18H17BrO3/c1-10-8-13(19)9-14(18(10)20)17(15-6-4-11(2)21-15)16-7-5-12(3)22-16/h4-9,17,20H,1-3H3,InChI=1S/C19H14Cl2O3/c1-11(2)10-23-12-6-7-13-17(8-12)24-18(19(13)22)9-14-15(20)4-3-5-16(14)21/h3-9H,1,10H2,2H3,InChI=1S/C14H13BrF3N3/c15-9-1-2-11-10(7-9)12(21-5-3-19-4-6-21)8-13(20-11)14(16,17)18/h1-2,7-8,19H,3-6H2/p+1,InChI=1S/C17H12O7S/c1-25(19,20)24-11-3-4-12-14(8-11)23-16(17(12)18)7-10-2-5-13-15(6-10)22-9-21-13/h2-8H,9H2,1H3,InChI=1S/C18H16O2S3/c1-3-12(2)18(19)20-11-13-6-7-16(22-13)17-9-8-15(23-17)14-5-4-10-21-14/h3-10H,11H2,1-2H3,InChI=1S/C18H16O2S3/c1-12(2)10-18(19)20-11-13-5-6-16(22-13)17-8-7-15(23-17)14-4-3-9-21-14/h3-10H,11H2,1-2H3,InChI=1S/C18H16O2S3/c19-15(17-3-1-11-21-17)9-7-13-5-6-14(23-13)8-10-16(20)18-4-2-12-22-18/h1-6,11-12H,7-10H2 360.03610650400003,360.031999668,360.031999668,360.036106504,360.031999668,360.03177062809004,360.030373724,360.031242752,360.031242752,360.031242752 CNP0119967,CNP0048295,CNP0142658,CNP0039913,CNP0052128,CNP0045876,CNP0181232,CNP0139838,CNP0269257,CNP0289019 C18H17BrO3,C19H14Cl2O3,C19H14Cl2O3,C18H17BrO3,C19H14Cl2O3,C14H14BrF3N3+,C17H12O7S,C18H16O2S3,C18H16O2S3,C18H16O2S3 nan,nan,nan,nan,nan,nan,nan,Bi- and oligothiophenes,Bi- and oligothiophenes,nan O=C(C=CC=1C=C(Br)C(OC)=C(OC)C1)C2=CC=C(C=C2)C,O=C1C(OC2=CC(OCC(=C)C)=CC=C12)=CC3=CC=C(Cl)C(Cl)=C3,O=C1C(OC2=CC(OCC(=C)C)=CC=C12)=CC3=CC=C(Cl)C=C3Cl,BrC=1C=C(C(O)=C(C1)C(C=2OC(=CC2)C)C=3OC(=CC3)C)C,O=C1C(OC2=CC(OCC(=C)C)=CC=C12)=CC=3C(Cl)=CC=CC3Cl,FC(F)(F)C1=NC=2C=CC(Br)=CC2C(=C1)N3CC[NH2+]CC3,O=C1C(OC2=CC(OS(=O)(=O)C)=CC=C12)=CC3=CC=C4OCOC4=C3,O=C(OCC=1SC(=CC1)C=2SC(=CC2)C=3SC=CC3)C(=CC)C,O=C(OCC=1SC(=CC1)C=2SC(=CC2)C=3SC=CC3)C=C(C)C,O=C(C=1SC=CC1)CCC=2SC(=CC2)CCC(=O)C=3SC=CC3 291,291,291,291,291,291,291,291,291,291 1.0,0.6658936465140629,0.6659025569203207,0.6442404670692905,0.6082472676060535,0.35058903825392024,0.3465769898233602,0.25248171917037354,0.24949333505845628,0.25001613196902556 1.0,0.9962156554224936,0.9948943234463214,0.9904822341772782,0.835062359448737,0.7888494111193698,0.764494879391786,0.7331651980980779,0.72493157144925,0.7148990142322926,0.6906761771835838,0.6850622643408458,0.6511760021770411,0.6511760021770411,0.6409287304810652,0.6196467090287415,0.6109808976117376,0.6099754735176106,0.6059331240598059,0.6050199559866934,0.5949893547440978,0.5945109783363265,0.5729059599937651,0.5482270038790414,0.5474776166356671,0.5474711838999032,0.5457870900643722,0.540683713106158,0.5046324707761093,0.488443468720187,0.4787479776664506 InChI=1S/C17H17N3O2/c21-17(14-7-2-1-3-8-14)18-12-16-15-9-5-4-6-13(15)10-11-20(16)19-22/h1-9,16H,10-12H2,(H,18,21),InChI=1S/C17H17N3O2/c1-2-5-13(6-3-1)11-20-9-8-14(12-20)16-18-19-17(22-16)15-7-4-10-21-15/h1-7,10,14H,8-9,11-12H2,InChI=1S/C17H17N3O2/c1-12(2)13-5-7-15(8-6-13)21-11-16-19-17(20-22-16)14-4-3-9-18-10-14/h3-10,12H,11H2,1-2H3,InChI=1S/C17H17N3O2/c1-20-14-9-19-10-16(14)22-15-7-11(4-5-13(15)17(20)21)12-3-2-6-18-8-12/h2-8,14,16,19H,9-10H2,1H3,InChI=1S/C17H17N3O2/c1-22-13-7-5-12(6-8-13)11-19-17(21)20-16-4-2-3-15-14(16)9-10-18-15/h2-10,18H,11H2,1H3,(H2,19,20,21),InChI=1S/C17H17N3O2/c1-19-12-15(13-6-2-3-7-14(13)17(19)22)16(21)18-8-11-20-9-4-5-10-20/h2-7,9-10,12H,8,11H2,1H3,(H,18,21),InChI=1S/C17H17N3O2/c1-22-15-6-2-5-14-7-9-20(17(14)15)12-16(21)19-11-13-4-3-8-18-10-13/h2-10H,11-12H2,1H3,(H,19,21),InChI=1S/C17H17N3O2/c18-17-19-14(9-12-1-5-15(21)6-2-12)11-20(17)10-13-3-7-16(22)8-4-13/h1-8,11,21-22H,9-10H2,(H2,18,19),InChI=1S/C12H17N5O4/c1-16(2)10-7-11(14-4-13-10)17(5-15-7)12-9(20)8(19)6(3-18)21-12/h4-6,8-9,12,18-20H,3H2,1-2H3,InChI=1S/C17H17N3O2/c1-10-6-12-7-15-16(22-9-21-15)8-14(12)17(20-19-10)11-2-4-13(18)5-3-11/h2-5,7-8,10,19H,6,9,18H2,1H3,InChI=1S/C12H17N5O4/c1-5-15-10(13-2)7-11(16-5)17(4-14-7)12-9(20)8(19)6(3-18)21-12/h4,6,8-9,12,18-20H,3H2,1-2H3,(H,13,15,16),InChI=1S/C14H20N2O5/c1-9(13(17)18)16-14(19)15-7-6-10-4-5-11(20-2)12(8-10)21-3/h4-5,8-9H,6-7H2,1-3H3,(H,17,18)(H2,15,16,19)/p-1,InChI=1S/C17H17N3O2/c1-2-7-19-10-16(21)20-9-14-12(8-15(20)17(19)22)11-5-3-4-6-13(11)18-14/h2-6,15,18H,1,7-10H2,InChI=1S/C17H17N3O2/c21-16-9-19(10-5-6-10)17(22)15-7-12-11-3-1-2-4-13(11)18-14(12)8-20(15)16/h1-4,10,15,18H,5-9H2,InChI=1S/C17H17N3O2/c1-9-14-13(8-12-15(14)17(12,2)3)19-16(18-9)10-4-6-11(7-5-10)20(21)22/h4-7,12,15H,8H2,1-3H3,InChI=1S/C17H17N3O2/c1-22-11-10-20-9-7-14-15(5-2-6-16(14)20)19-17(21)13-4-3-8-18-12-13/h2-9,12H,10-11H2,1H3,(H,19,21),InChI=1S/C17H17N3O2/c1-10-16(11(2)22-19-10)17(21)20-8-7-13-12-5-3-4-6-14(12)18-15(13)9-20/h3-6,18H,7-9H2,1-2H3,InChI=1S/C17H17N3O2/c1-20-11-12(14-5-3-4-6-15(14)20)9-16(21)19-13-7-8-17(22-2)18-10-13/h3-8,10-11H,9H2,1-2H3,(H,19,21),InChI=1S/C11H21NO8/c13-2-4-7(15)5(1-12-4)19-11-10(18)9(17)8(16)6(3-14)20-11/h4-18H,1-3H2,InChI=1S/C12H17N5O4/c1-2-3-14-12(19)16-8-7-4-20-11(21-7)9(10(8)18)17-6-13-5-15-17/h2,5-11,18H,1,3-4H2,(H2,14,16,19),InChI=1S/C17H17N3O2/c1-22-16-6-2-5-15-14(16)7-10-20(15)11-9-19-17(21)13-4-3-8-18-12-13/h2-8,10,12H,9,11H2,1H3,(H,19,21),InChI=1S/C17H17N3O2/c21-17(19-9-11-4-3-7-22-11)15-8-13-12-5-1-2-6-14(12)20-16(13)10-18-15/h1-2,5-6,8,10-11,20H,3-4,7,9H2,(H,19,21),InChI=1S/C17H17N3O2/c1-2-5-13(6-3-1)16-18-19-17(22-16)14-8-9-20(11-14)12-15-7-4-10-21-15/h1-7,10,14H,8-9,11-12H2,InChI=1S/C12H17N5O4/c18-2-1-13-11-10-12(15-5-14-11)17(6-16-10)9-3-7(20)8(4-19)21-9/h5-9,18-20H,1-4H2,(H,13,14,15),InChI=1S/C17H17N3O2/c21-17-15-8-13(22-16-6-2-1-5-14(16)19-17)11-20(15)10-12-4-3-7-18-9-12/h1-7,9,13,15H,8,10-11H2,(H,19,21),InChI=1S/C17H17N3O2/c21-17-15-9-13(22-16-7-2-1-6-14(16)19-17)11-20(15)10-12-5-3-4-8-18-12/h1-8,13,15H,9-11H2,(H,19,21),InChI=1S/C17H17N3O2/c1-11-13(14-4-2-3-5-15(14)20-11)8-9-18-17(22)12-6-7-16(21)19-10-12/h2-7,10,20H,8-9H2,1H3,(H,18,22)(H,19,21),InChI=1S/C11H21NO8/c13-2-6-8(16)9(17)10(18)11(20-6)19-3-4-7(15)5(14)1-12-4/h4-18H,1-3H2,InChI=1S/C11H21NO8/c1-5(15)12-8-6(16)2-11(19,4-14)20-10(8)9(18)7(17)3-13/h6-10,13-14,16-19H,2-4H2,1H3,(H,12,15),InChI=1S/C17H17N3O2/c1-21-15-8-7-12(9-16(15)22-2)10-18-17-13-5-3-4-6-14(13)19-11-20-17/h3-9,11H,10H2,1-2H3,(H,18,19,20),InChI=1S/C17H17N3O2/c1-9(2)6-12-13-8-18-20(3)17(13)19-15-11-5-4-10(21)7-14(11)22-16(12)15/h4-5,7-9,21H,6H2,1-3H3 295.132076784,295.132076784,295.132076784,295.132076784,295.132076784,295.132076784,295.132076784,295.132076784,295.128054024,295.132076784,295.128054024,295.12994528791006,295.132076784,295.132076784,295.132076784,295.132076784,295.132076784,295.132076784,295.126716632,295.128054024,295.132076784,295.132076784,295.132076784,295.128054024,295.132076784,295.132076784,295.132076784,295.126716632,295.126716632,295.132076784,295.132076784 CNP0039935,CNP0135591,CNP0370922,CNP0016388,CNP0410520,CNP0134249,CNP0396135,CNP0173175,CNP0275667,CNP0070298,CNP0112738,CNP0068523,CNP0372030,CNP0423379,CNP0412681,CNP0399296,CNP0401158,CNP0399390,CNP0241448,CNP0006304,CNP0399359,CNP0238963,CNP0013955,CNP0343586,CNP0131548,CNP0007272,CNP0252151,CNP0157452,CNP0293467,CNP0407839,CNP0408101 C17H17N3O2,C17H17N3O2,C17H17N3O2,C17H17N3O2,C17H17N3O2,C17H17N3O2,C17H17N3O2,C17H17N3O2,C12H17N5O4,C17H17N3O2,C12H17N5O4,C14H19N2O5-,C17H17N3O2,C17H17N3O2,C17H17N3O2,C17H17N3O2,C17H17N3O2,C17H17N3O2,C11H21NO8,C12H17N5O4,C17H17N3O2,C17H17N3O2,C17H17N3O2,C12H17N5O4,C17H17N3O2,C17H17N3O2,C17H17N3O2,C11H21NO8,C11H21NO8,C17H17N3O2,C17H17N3O2 nan,nan,Benzene and substituted derivatives,nan,nan,nan,nan,nan,Purine nucleosides,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Pyrazolopyridines O=NN1CCC=2C=CC=CC2C1CNC(=O)C=3C=CC=CC3,N=1N=C(OC1C=2OC=CC2)C3CN(CC=4C=CC=CC4)CC3,N=1C=CC=C(C1)C2=NOC(=N2)COC3=CC=C(C=C3)C(C)C,O=C1C2=CC=C(C=C2OC3CNCC3N1C)C4=CN=CC=C4,O=C(NC=1C=CC=C2NC=CC21)NCC3=CC=C(OC)C=C3,O=C(NCCN1C=CC=C1)C2=CN(C(=O)C=3C=CC=CC32)C,O=C(NCC=1C=NC=CC1)CN2C=CC=3C=CC=C(OC)C32,OC1=CC=C(C=C1)CC=2N=C(N)N(C2)CC3=CC=C(O)C=C3,OCC1OC(N2C=NC=3C2=NC=NC3N(C)C)C(O)C1O,N=1NC(C)CC=2C=C3OCOC3=CC2C1C=4C=CC(N)=CC4,OCC1OC(N2C=NC=3C(=NC(=NC32)C)NC)C(O)C1O,O=C([O-])C(NC(=O)NCCC1=CC=C(OC)C(OC)=C1)C,O=C1N2CC=3NC=4C=CC=CC4C3CC2C(=O)N(CC=C)C1,O=C1N2CC=3NC=4C=CC=CC4C3CC2C(=O)N(C1)C5CC5,O=[N+]([O-])C=1C=CC(=CC1)C=2N=C(C3=C(N2)CC4C3C4(C)C)C,O=C(NC1=CC=CC2=C1C=CN2CCOC)C=3C=NC=CC3,O=C(C=1C(=NOC1C)C)N2CC=3NC=4C=CC=CC4C3CC2,O=C(NC1=CN=C(OC)C=C1)CC2=CN(C=3C=CC=CC32)C,OCC1OC(OC2CNC(CO)C2O)C(O)C(O)C1O,O=C(NCC=C)NC1C(O)C(N2N=CN=C2)C3OCC1O3,O=C(NCCN1C=CC=2C(OC)=CC=CC21)C=3C=NC=CC3,O=C(NCC1OCCC1)C2=NC=C3NC=4C=CC=CC4C3=C2,N=1N=C(OC1C=2C=CC=CC2)C3CN(CC=4OC=CC4)CC3,OCCNC1=NC=NC2=C1N=CN2C3OC(CO)C(O)C3,O=C1NC=2C=CC=CC2OC3CN(CC=4C=NC=CC4)C1C3,O=C1NC=2C=CC=CC2OC3CN(CC4=NC=CC=C4)C1C3,O=C1C=CC(=CN1)C(=O)NCCC=2C=3C=CC=CC3NC2C,OCC1OC(OCC2NCC(O)C2O)C(O)C(O)C1O,O=C(NC1C(O)CC(O)(OC1C(O)C(O)CO)CO)C,N=1C=NC(NCC2=CC=C(OC)C(OC)=C2)=C3C=CC=CC13,OC=1C=CC2=C(OC3=C2N=C4C(C=NN4C)=C3CC(C)C)C1 292,292,292,292,292,292,292,292,292,292,292,292,292,292,292,292,292,292,292,292,292,292,292,292,292,292,292,292,292,292,292 0.9908271648280303,0.9853666571960387,0.9958008554715856,1.0,0.9116954898433608,0.8755841914665311,0.8692701163335421,0.8406785384383139,0.8284661097594959,0.855477581361812,0.8097760330605623,0.8318498684183087,0.8250795244935142,0.8211419584611821,0.7887515219926007,0.7807063041855442,0.7827767172080485,0.785745071402872,0.7541763369714156,0.7607554826927964,0.7771122198827781,0.7704169915369382,0.7478614479767535,0.7305854660796942,0.7447519834127694,0.7461095642587585,0.7480456725127917,0.7176881986585614,0.6981714268998287,0.7141261959292514,0.711748602584706 1.0,0.7211608909795243,0.720488391296279,0.4882163824766449,0.4764129418190577,0.4721706928295774 InChI=1S/C13H24N2O/c16-13(14-11-7-3-1-4-8-11)15-12-9-5-2-6-10-12/h11-12H,1-10H2,(H2,14,15,16),InChI=1S/C13H24N2O/c1-15-8-4-6-12(15)10-13(16)9-11-5-2-3-7-14-11/h11-12,14H,2-10H2,1H3,InChI=1S/C13H24N2O/c16-13(9-11-5-1-3-7-14-11)10-12-6-2-4-8-15-12/h11-12,14-15H,1-10H2,InChI=1S/C13H24N2O/c1-14-7-3-5-11(14)9-13(16)10-12-6-4-8-15(12)2/h11-12H,3-10H2,1-2H3,InChI=1S/C13H24N2O/c1-5-13-8-14-6-12(4,10(13)16)7-15(9-13)11(14,2)3/h10,16H,5-9H2,1-4H3,InChI=1S/C13H24N2O/c1-10(16)7-12-8-11(9-15(12)3)13-5-4-6-14(13)2/h11-13H,4-9H2,1-3H3 224.188863388,224.188863388,224.188863388,224.188863388,224.188863388,224.188863388 CNP0081659,CNP0267801,CNP0269117,CNP0306428,CNP0112769,CNP0139978 C13H24N2O,C13H24N2O,C13H24N2O,C13H24N2O,C13H24N2O,C13H24N2O Organic carbonic acids and derivatives,nan,nan,nan,nan,nan O=C(NC1CCCCC1)NC2CCCCC2,O=C(CC1NCCCC1)CC2N(C)CCC2,O=C(CC1NCCCC1)CC2NCCCC2,O=C(CC1N(C)CCC1)CC2N(C)CCC2,OC1C2(C)CN3CC1(CN(C2)C3(C)C)CC,O=C(C)CC1N(C)CC(C1)C2N(C)CCC2 710,710,710,710,710,710 1.0,0.8464487378508023,0.8476083337112592,0.7148088900690833,0.6982462867430366,0.6944582576883407 1.0,0.8904388786005609,0.8659968005243511,0.7837393591946349,0.7185601083570936,0.6090673291646911,0.5488226594066552,0.5339195186675614,0.5179095151046387,0.3804737146956239,0.3306846696997932,0.1109933488630036 InChI=1S/C16H20N2/c1-4-9-16(10-5-1)15-13(8-11-17-16)12-6-2-3-7-14(12)18-15/h2-3,6-7,17-18H,1,4-5,8-11H2,InChI=1S/C16H20N2/c1-14(2)7-6-12-18-11-4-3-9-16(18)15-8-5-10-17-13-15/h5,8,10,13,16H,1,3-4,9,11-12H2,2H3,InChI=1S/C16H20N2/c1-11-10-18(3)12(2)8-14(11)15-9-17-16-7-5-4-6-13(15)16/h4-7,9,12,17H,8,10H2,1-3H3,InChI=1S/C16H20N2/c1-11(2)10-15-16-13(8-9-18(15)3)12-6-4-5-7-14(12)17-16/h4-7,15,17H,1,8-10H2,2-3H3,InChI=1S/C16H20N2/c1-10-6-13-12-4-3-5-14-16(12)11(8-17-14)7-15(13)18(2)9-10/h3-5,8,10,13,15,17H,6-7,9H2,1-2H3,InChI=1S/C16H20N2/c1-10(2)7-13-12-5-4-6-14-16(12)11(9-18-14)8-15(13)17-3/h4-7,9,13,15,17-18H,8H2,1-3H3,InChI=1S/C16H20N2/c1-11(2)10-15-16-13(8-9-18(15)3)12-6-4-5-7-14(12)17-16/h4-7,10,15,17H,8-9H2,1-3H3,InChI=1S/C16H20N2/c17-15-11-5-3-9-13(15)7-1-2-8-14-10-4-6-12-16(14)18/h3-6,9-12H,1-2,7-8,17-18H2,InChI=1S/C15H25Cl/c1-10(2)12-7-9-15(4)8-5-6-11(3)13(15)14(12)16/h10,12-14H,3,5-9H2,1-2,4H3,InChI=1S/C16H20N2/c1-17(2)15-9-5-13(6-10-15)14-7-11-16(12-8-14)18(3)4/h5-12H,1-4H3,InChI=1S/C16H20N2/c1-13-7-3-5-9-15(13)17-11-12-18-16-10-6-4-8-14(16)2/h3-10,17-18H,11-12H2,1-2H3,InChI=1S/C16H20N2/c1-3-7-15(8-4-1)13-17-11-12-18-14-16-9-5-2-6-10-16/h1-10,17-18H,11-14H2 240.16264864,240.16264864,240.16264864,240.16264864,240.16264864,240.16264864,240.16264864,240.16264864,240.16447848,240.16264864,240.16264864,240.16264864 CNP0188829,CNP0108912,CNP0361448,CNP0239786,CNP0287414,CNP0256541,CNP0240127,CNP0051418,CNP0331541,CNP0101259,CNP0152923,CNP0074745 C16H20N2,C16H20N2,C16H20N2,C16H20N2,C16H20N2,C16H20N2,C16H20N2,C16H20N2,C15H25Cl,C16H20N2,C16H20N2,C16H20N2 Harmala alkaloids,nan,nan,nan,nan,Ergoline and derivatives,nan,nan,nan,nan,nan,Benzene and substituted derivatives C=1C=CC2=C(C1)NC3=C2CCNC34CCCCC4,C(#CCN1CCCCC1C=2C=NC=CC2)C(=C)C,C=1C=CC2=C(C1)NC=C2C3=C(C)CN(C)C(C)C3,C=C(C)CC1C=2NC=3C=CC=CC3C2CCN1C,C=1C=C2NC=C3C2=C(C1)C4CC(C)CN(C)C4C3,C=1C=C2NC=C3C2=C(C1)C(C=C(C)C)C(NC)C3,C=1C=CC2=C(C1)NC3=C2CCN(C)C3C=C(C)C,NC=1C=CC=CC1CCCCC=2C=CC=CC2N,ClC1C2C(=C)CCCC2(C)CCC1C(C)C,C=1C=C(C=CC1C=2C=CC(=CC2)N(C)C)N(C)C,C=1C=CC(=C(C1)NCCNC=2C=CC=CC2C)C,C=1C=CC(=CC1)CNCCNCC=2C=CC=CC2 804,804,804,804,804,804,804,804,804,804,804,804 1.0,0.9354505931482684,0.9130248102233294,0.8650902412696648,0.8365954102760971,0.7595241353401193,0.7222248138794597,0.7135514654031199,0.7134912249993168,0.6205820579302196,0.5949460530051776,0.467647581961447 1.0 InChI=1S/C12H17NO3/c1-2-3-8-16-11-6-4-10(5-7-11)9-12(14)13-15/h4-7,15H,2-3,8-9H2,1H3,(H,13,14) CCMSLIB00005732498 Benzene and substituted derivatives CCCCOC1=CC=C(C=C1)CC(=O)NO 973 1.0 1.0 InChI=1S/C12H17NO3/c1-2-3-8-16-11-6-4-10(5-7-11)9-12(14)13-15/h4-7,15H,2-3,8-9H2,1H3,(H,13,14) CCMSLIB00000569935 Benzene and substituted derivatives CCCCOc1ccc(CC(O)=NO)cc1 661 1.0 1.0,0.9174807465894604,0.7184671092054321,0.490864711400848,0.4466985218468302,0.279343850363291,0.2775878186229823,0.2775878186229823,0.2773915551906125,0.2773915551906125,0.2615601470669842,0.260442950575427,0.260442950575427,0.2600098481932602,0.2150354304546127,0.2150354304546127,0.2150354304546127,0.1923121756473364,0.1901140451125178,0.0434819726703637 InChI=1S/C13H21NO3/c1-14(2)9-13(17-5)10-6-7-11(15-3)12(8-10)16-4/h6-8,13H,9H2,1-5H3,InChI=1S/C13H21NO3/c1-14(2)7-6-10-8-11(15-3)13(17-5)12(9-10)16-4/h8-9H,6-7H2,1-5H3,InChI=1S/C13H21NO3/c1-8(7-15)14-9(2)12-10(16)5-13(3,4)6-11(12)17/h8,14-15H,5-7H2,1-4H3,InChI=1S/C16H18N2/c1-12(2)8-9-14(17)10-13-11-18(3)16-7-5-4-6-15(13)16/h4-11H,1,17H2,2-3H3/p+1,InChI=1S/C13H21NO3/c1-7-9(5-15)8-3-12-13(16)4-11(14(12)2)10(8)6-17-7/h7-12,15H,3-6H2,1-2H3,InChI=1S/C13H21NO3/c1-3-4-5-6-7-8-9-12(10-13(16)17)14-11(2)15/h5-8,12H,3-4,9-10H2,1-2H3,(H,14,15)(H,16,17),InChI=1S/C13H21NO3/c1-4-8(2)13(16)17-12-6-9-5-10(15)7-11(12)14(9)3/h4,9-12,15H,5-7H2,1-3H3,InChI=1S/C13H21NO3/c1-8(2)4-13(16)17-12-6-9-5-10(15)7-11(12)14(9)3/h4,9-12,15H,5-7H2,1-3H3,InChI=1S/C13H21NO3/c1-3-9(2)13(16)17-11-5-7-14-6-4-10(8-15)12(11)14/h4,9,11-12,15H,3,5-8H2,1-2H3,InChI=1S/C13H21NO3/c1-9(2)7-12(16)17-11-4-6-14-5-3-10(8-15)13(11)14/h3,9,11,13,15H,4-8H2,1-2H3,InChI=1S/C13H21NO3/c1-9(2)6-13(16)17-8-10-11-4-3-5-14(11)7-12(10)15/h6,10-12,15H,3-5,7-8H2,1-2H3,InChI=1S/C13H21NO3/c1-3-9(2)13(16)17-12-7-14-6-4-5-11(14)10(12)8-15/h3,10-12,15H,4-8H2,1-2H3,InChI=1S/C13H21NO3/c1-9(2)6-13(16)17-12-7-14-5-3-4-11(14)10(12)8-15/h6,10-12,15H,3-5,7-8H2,1-2H3,InChI=1S/C13H21NO3/c1-9(2)7-12(16)17-11-4-6-14-5-3-10(8-15)13(11)14/h7,10-11,13,15H,3-6,8H2,1-2H3,InChI=1S/C13H21NO3/c1-4-8(2)13(16)17-10-5-9-6-12(15)11(7-10)14(9)3/h4,9-12,15H,5-7H2,1-3H3,InChI=1S/C13H21NO3/c1-4-9(2)13(15)17-12-7-10-5-6-11(8-12)14(10,3)16/h4,10-12H,5-8H2,1-3H3,InChI=1S/C13H21NO3/c1-8(2)4-13(16)17-10-5-9-6-12(15)11(7-10)14(9)3/h4,9-12,15H,5-7H2,1-3H3,InChI=1S/C13H21NO3/c1-9(2)7-12(16)17-8-10-3-5-14-6-4-11(15)13(10)14/h7,10-11,13,15H,3-6,8H2,1-2H3,InChI=1S/C13H21NO3/c1-3-9(2)13(16)17-8-10-4-6-14-7-5-11(15)12(10)14/h3,10-12,15H,4-8H2,1-2H3,InChI=1S/C13H21NO3/c1-10-9-11(17-13(10)16)5-2-3-7-14-8-4-6-12(14)15/h10-11H,2-9H2,1H3 239.152143532,239.152143532,239.152143532,239.15427502809,239.152143532,239.152143532,239.152143532,239.152143532,239.152143532,239.152143532,239.152143532,239.152143532,239.152143532,239.152143532,239.152143532,239.152143532,239.152143532,239.152143532,239.152143532,239.152143532 CNP0382666,CNP0207102,CNP0175787,CNP0426527,CNP0172293,CNP0348328,CNP0171339,CNP0176685,CNP0175245,CNP0325001,CNP0262345,CNP0171937,CNP0235073,CNP0160492,CNP0129861,CNP0170150,CNP0236955,CNP0203486,CNP0234053,CNP0247079 C13H21NO3,C13H21NO3,C13H21NO3,C16H19N2+,C13H21NO3,C13H21NO3,C13H21NO3,C13H21NO3,C13H21NO3,C13H21NO3,C13H21NO3,C13H21NO3,C13H21NO3,C13H21NO3,C13H21NO3,C13H21NO3,C13H21NO3,C13H21NO3,C13H21NO3,C13H21NO3 Benzene and substituted derivatives,nan,nan,nan,nan,nan,nan,Tropane alkaloids,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan O(C1=CC=C(C=C1OC)C(OC)CN(C)C)C,O(C=1C=C(C=C(OC)C1OC)CCN(C)C)C,O=C1C(C(=O)CC(C)(C)C1)=C(NC(C)CO)C,C=C(C=CC(=CC1=CN(C=2C=CC=CC12)C)[NH3+])C,O=C1CC2N(C)C1CC3C(CO)C(OCC23)C,O=C(O)CC(NC(=O)C)CC=CC=CCCC,O=C(OC1CC2N(C)C1CC(O)C2)C(=CC)C,O=C(OC1CC2N(C)C1CC(O)C2)C=C(C)C,O=C(OC1CCN2CC=C(CO)C21)C(C)CC,O=C(OC1CCN2CC=C(CO)C21)CC(C)C,O=C(OCC1C(O)CN2CCCC21)C=C(C)C,O=C(OC1CN2CCCC2C1CO)C(=CC)C,O=C(OC1CN2CCCC2C1CO)C=C(C)C,O=C(OC1CCN2CCC(CO)C21)C=C(C)C,O=C(OC1CC2N(C)C(C1)C(O)C2)C(=CC)C,O=C(OC1CC2CCC(C1)N2(=O)C)C(=CC)C,O=C(OC1CC2N(C)C(C1)C(O)C2)C=C(C)C,O=C(OCC1CCN2CCC(O)C21)C=C(C)C,O=C(OCC1CCN2CCC(O)C21)C(=CC)C,O=C1N(CCC1)CCCCC2OC(=O)C(C)C2 669,669,669,669,669,669,669,669,669,669,669,669,669,669,669,669,669,669,669,669 1.0,0.9832136472224915,0.7897419908349016,0.6880659486000327,0.6722163647985316,0.5901902222265566,0.5897367712108746,0.5896785293442244,0.5879123004439253,0.5879123004439253,0.5821589751600317,0.5804120358498399,0.580531284128631,0.581320920190372,0.5629205553908202,0.5630286202103413,0.562816646427516,0.5513580358714185,0.5507607860975874,0.5021148345595653 1.0,0.8202456705275334,0.6437213377294387,0.2822292945557747,0.2501130040541858,0.2208003466499161,0.1987544803924916,0.1232661781625321,0.0576937929555556 InChI=1S/C15H26N4O2/c1-10(2)14-16-15(21-17-14)13-8-12(20)9-19(13)11-4-6-18(3)7-5-11/h10-13,20H,4-9H2,1-3H3/p+1,InChI=1S/C17H29NO3/c1-2-3-13(10-11-19)4-8-16(20)9-6-14-5-7-15(18)12-17(14)21/h5,13,15,19H,2-4,6-12,18H2,1H3,InChI=1S/C20H26N2/c1-16(14-21(2)3)15-22-19-10-6-4-8-17(19)12-13-18-9-5-7-11-20(18)22/h4-11,16H,12-15H2,1-3H3/p+1,InChI=1S/C17H29NO3/c1-13(8-4-3-7-11-19)12-14-16(20)17(2,21)15-9-5-6-10-18(14)15/h3-4,8,14-16,19-21H,5-7,9-12H2,1-2H3,InChI=1S/C17H29NO3/c1-4-5-6-7-8-9-10-11-12-13-17(21-16(3)20)14-18-15(2)19/h4,11-12,17H,1,5-10,13-14H2,2-3H3,(H,18,19),InChI=1S/C17H29NO3/c1-13(2)15(20)8-11-17(4,21-5)14-6-9-16(3,10-7-14)18-12-19/h8,11-14H,6-7,9-10H2,1-5H3,(H,18,19),InChI=1S/C17H29NO3/c1-5-16(4)12-17(13(2)3,9-11-21-16)8-10-18-14(19)6-7-15(18)20/h13H,5-12H2,1-4H3,InChI=1S/C17H29NO3/c1-9(2)12-13(16(20)21-5)11-7-6-10-8-18(4)15(14(12)19)17(10,11)3/h9-15,19H,6-8H2,1-5H3,InChI=1S/C17H29NO3/c1-12(10-14-11-13(2)17(19)21-14)15-6-3-4-8-18(20)9-5-7-16(15)18/h12-16H,3-11H2,1-2H3 295.21285252409,295.214743788,295.21687528409,295.214743788,295.214743788,295.214743788,295.214743788,295.214743788,295.214743788 CNP0050734,CNP0436787,CNP0052190,CNP0073032,CNP0018804,CNP0433005,CNP0279970,CNP0212069,CNP0064411 C15H27N4O2+,C17H29NO3,C20H27N2+,C17H29NO3,C17H29NO3,C17H29NO3,C17H29NO3,C17H29NO3,C17H29NO3 nan,nan,nan,Indolizidines,nan,nan,nan,Indoles and derivatives,nan OC1CN(C(C2=NC(=NO2)C(C)C)C1)C3CC[NH+](C)CC3,O=C1C(=CCC(N)C1)CCC(=O)CCC(CCO)CCC,C=1C=CC2=C(C1)N(C=3C=CC=CC3CC2)CC(C)C[NH+](C)C,OCCC=CC=C(C)CC1N2CCCCC2C(O)(C)C1O,O=C(OC(CC=CCCCCCCC=C)CNC(=O)C)C,O=CNC1(C)CCC(CC1)C(OC)(C=CC(=O)C(C)C)C,O=C1N(C(=O)CC1)CCC2(CCOC(C)(CC)C2)C(C)C,O=C(OC)C1C(C(O)C2N(C)CC3CCC1C23C)C(C)C,O=C1OC(CC1C)CC(C)C2CCCCN3(=O)CCCC23 974,974,974,974,974,974,974,974,974 1.0,0.9137806755345771,0.8128292410870233,0.6317374347185162,0.6079300036353388,0.5891839021332433,0.617972576602656,0.5730793550893365,0.56606260470846 1.0,0.9763570952189616,0.9428054444192082,0.9281819500403704,0.9136028012816454,0.9086986323310908,0.9067138624647966,0.8913417676299098,0.8855266762417006,0.8844101003008294,0.88375859368398,0.8771526546251802,0.87382622976662,0.873442424303559,0.8672988578939759,0.8647331500279758,0.864666291516901,0.8645132203691965,0.8566720563143253,0.8525433875670256,0.8525432607127963,0.852414979101674,0.8515527577527466,0.850924692420216,0.8505186553008647,0.8461497372743999,0.8438442744135469,0.8387567169782224,0.8359862752111795,0.8312065661135147,0.8299136519239855,0.8282730317689398,0.8267633284669551,0.8249743417980716,0.8207216272924713,0.8198567560101628,0.8105385221455906,0.8090670618198009,0.8053818137909746,0.8028080338343474,0.8020329986270411,0.80192918720253,0.8018289462326165,0.8011901399945051,0.8002233781775385,0.7955340290923704,0.7937355093414138,0.7933613766276196,0.792925403842595,0.7922628471321057,0.7913724106663163,0.7887083527911045,0.7882480374263661,0.7881485519097361,0.7867319580555006,0.7846153454147508,0.7821553999754481,0.7820773745643977,0.7815907844068603,0.7801065632267075,0.7744443540325723,0.7731420248303214,0.7712296680615046,0.7708339328045997,0.7685180019896002,0.7671180791865873,0.7643633441050731,0.7642043260900547,0.7543104937670128,0.7531830783761998,0.7528699553681922,0.7521793282311028,0.7517154887149696,0.749359346259127,0.7466000495197525,0.7450625421686792,0.7433712042729631,0.7406921587890863,0.7405912467515866,0.7398392452701352,0.7372017624416867,0.7353044828005748,0.7329356172254887,0.7273928703438567,0.7267110136720434,0.7192674239598554,0.7188539455269137,0.718772375753334,0.7167380698089234,0.7165181529603588,0.7163303692011276,0.7146400132324183,0.7118600866874292,0.7117538480218867,0.7113207428718413,0.7069467129305,0.706534870816329,0.7034614466607851,0.703311865416461,0.7003638058909324,0.6928018761122481,0.6893551122083642,0.687186715815061,0.684791514896461,0.6832116627858618,0.682003181944585,0.6800393568392548,0.6782872333789927,0.6766299882238829,0.6528483686908433,0.649180436356223,0.6270212141720857,0.6030259108233449,0.5032374887735094,0.451267569500519,0.3545416342918756 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CNP0157312,CNP0347048,CNP0133636,CNP0254729,CNP0281571,CNP0104438,CNP0181847,CNP0150982,CNP0196982,CNP0175882,CNP0161745,CNP0192271,CNP0372897,CNP0341755,CNP0317424,CNP0236791,CNP0288517,CNP0275464,CNP0185408,CNP0109189,CNP0226041,CNP0251147,CNP0139049,CNP0321285,CNP0084722,CNP0188438,CNP0245260,CNP0102909,CNP0285648,CNP0281207,CNP0210727,CNP0174487,CNP0106362,CNP0096627,CNP0198126,CNP0390483,CNP0299018,CNP0229675,CNP0264592,CNP0228089,CNP0074933,CNP0061029,CNP0169468,CNP0406016,CNP0302614,CNP0164954,CNP0139165,CNP0077897,CNP0436693,CNP0347866,CNP0123705,CNP0249128,CNP0327282,CNP0255167,CNP0131689,CNP0355548,CNP0299372,CNP0287241,CNP0245337,CNP0134925,CNP0311929,CNP0392430,CNP0261672,CNP0299380,CNP0301423,CNP0362349,CNP0357820,CNP0030036,CNP0134820,CNP0169227,CNP0413344,CNP0212434,CNP0274477,CNP0361547,CNP0216890,CNP0073131,CNP0251477,CNP0209163,CNP0144400,CNP0310033,CNP0138761,CNP0183517,CNP0179106,CNP0388641,CNP0249112,CNP0025916,CNP0168478,CNP0156315,CNP0120144,CNP0116719,CNP0419111,CNP0115474,CNP0139428,CNP0257147,CNP0430438,CNP0393581,CNP0386001,CNP0292321,CNP0283469,CNP0170157,CNP0116809,CNP0235024,CNP0250464,CNP0228575,CNP0077398,CNP0395578,CNP0073066,CNP0189652,CNP0140252,CNP0278199,CNP0100824,CNP0079555,CNP0095604,CNP0115638,CNP0090786,CNP0027265 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nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Dihydrofurans,Prenol lipids,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Organooxygen compounds,Dibenzocycloheptenes 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CNP0289038,CNP0398327,CNP0196495,CNP0302257,CNP0184195,CNP0306558,CNP0281085,CNP0187274,CNP0316413,CNP0239646,CNP0132340,CNP0294621,CNP0140509,CNP0177636,CNP0290094,CNP0295195,CNP0141957,CNP0113184,CNP0221645,CNP0220832,CNP0282210,CNP0259234,CNP0114905,CNP0209783,CNP0148557,CNP0264659,CNP0072259,CNP0320094,CNP0407028,CNP0203408,CNP0190857,CNP0278335,CNP0338069,CNP0183843,CNP0262858,CNP0044082,CNP0356696,CNP0046751,CNP0205371,CNP0055687,CNP0221792,CNP0406597,CNP0412434,CNP0169644,CNP0432982,CNP0376200,CNP0080005 C15H18N2O6S,C18H14N2O6,C16H18O9,C16H18O9,C16H18O9,C16H18O9,C16H18O9,C16H18O9,C16H18O9,C16H18O9,C16H18O9,C16H18O9,C16H18O9,C12H14N6O7,C16H18O9,C16H18O9,C16H18O9,C16H18O9,C16H18O9,C16H18O9,C16H18O9,C16H18O9,C16H18O9,C16H18O9,C16H18O9,C18H14N2O6,C18H14N2O6,C16H18O9,C18H14N2O6,C16H18O9,C16H18O9,C16H18O9,C16H18O9,C18H14N2O6,C18H14N2O6,C18H14N2O6-2,C15H16ClFN4O3,C15H18N2O6S,C16H18O9,C20H18O4S,C16H18O9,C15H18N2O6S,C18H14N2O6,C17H19ClO6,C18H14N2O6,C18H14N2O6,C18H16N3O3S+ nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Organooxygen compounds,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan N#COC([S-])=[NH+]CC1=CC=C(OC2OC(C)C(O)C(O)C2O)C=C1,O=C1C=2C=CC=CC2OC=3C=C(OCC(=O)N4C(=O)NCC4)C=C(O)C13,O=C(O)C1(OC(OC(=O)C=CC2=CC=C(O)C(O)=C2)C(O)C(O)C1)C,O=C1OC2=CC(O)=CC(=C2C(OC3OC(CO)C(O)C(O)C3O)=C1)C,O=C1OC2=CC=C(O)C(=C2C(OC3OC(CO)C(O)C(O)C3O)=C1)C,O=C1C=C(OC=2C(OC3OC(CO)C(O)C(O)C3O)=CC(O)=CC12)C,O=C1OC(=CC=2C=C(O)C=C(OC3OC(CO)C(O)C(O)C3O)C12)C,O=C1C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3O)C=C2OC=C1C,O=C1C=2C(OC=C1C)=CC(O)=CC2OC3OC(CO)C(O)C(O)C3O,O=C1C=C(OC2=CC(O)=CC(OC3OC(CO)C(O)C(O)C3O)=C12)C,O=C1OC=2C(OC3OC(CO)C(O)C(O)C3O)=C(OC)C=CC2C=C1,O=C1C=C(OC2=CC(OC3OC(CO)C(O)C(O)C3O)=C(O)C=C12)C,O=C1OC=2C(OC)=C(OC3OC(CO)C(O)C(O)C3O)C=CC2C=C1,O=C1N=C2C(=NC=3C(=O)NC(=O)NC3N2CC(O)C(O)C(O)CO)N1,O=C1OC(=CC=2C=C(OC3OC(CO)C(O)C(O)C3O)C=C(O)C12)C,O=C1C=C(OC2=CC(OC3OC(CO)C(O)C(O)C3O)=CC(O)=C12)C,O=C1OC=2C=C(OC)C(OC3OC(CO)C(O)C(O)C3O)=CC2C=C1,O=C1OC=2C=C(OC3OC(CO)C(O)C(O)(CO)C3O)C=CC2C=C1,O=C1C=C(OC=2C1=C(O)C=C(O)C2C3OC(CO)C(O)C(O)C3O)C,O=C1C=COC=2C=C(OC3OC(CO)C(O)C(O)C3O)C(OC)=CC12,O=C(OCC(O)C1OC(=O)C(O)C1O)C=CC2=CC=C(O)C(OC)=C2,O=C1OC=2C=C(O)C(OC3C(O)C(O)C(O)C(O)C3CO)=CC2C=C1,O=C(O)C1CC(OC(=O)C=CC2=CC=C(O)C(O)=C2)C(O)C(O)C1O,O=C(OC(C(=O)O)CC(=O)OC)C=CC1=CC(OC)=C(O)C(OC)=C1,O=C(O)C1(O)CC(O)C(O)C(OC(=O)C=CC2=CC=C(O)C(O)=C2)C1,O=C(O)C(C(=O)O)C1C(=O)N(C=2C=CC=CC2)N(C1=O)C=3C=CC=CC3,O=C1C=2C=CC=C(O)C2C=3C(O)=C4NN=C5C4=C(C13)C(O)C(O)C5(O)C,O=C(OC(C(=O)OC)CC(=O)O)C=CC1=CC(OC)=C(O)C(OC)=C1,O=C1C(OC2=CC(OCC(=O)N3C(=O)NCC3)=CC=C12)=CC=4OC=CC4,O=C(OC)C1=CC=C2OC3(O)C(C(=O)C2=C1O)C(O)(C)C(O)C3(O)C,O=C1C2=CC(OC)=CC(O)=C2C(=O)C3(O)C(O)C(O)C(O)(C)CC13O,O=C1C=2C=C(O)C=C(OC)C2C(=O)C3(O)C(O)C(O)C(O)(C)CC13O,O=C(O)C1(O)CC(O)C(O)C(C(=O)C(=O)CC2=CC=C(O)C(O)=C2)C1,O=C(OC1=CC=C2C(=O)C(OC2=C1)=CC3=CC=C(C=C3)[N+](=O)[O-])N(C)C,O=C(OC1=CC=C2C(=O)C(OC2=C1)=CC3=CC=CC(=C3)[N+](=O)[O-])N(C)C,O=C([O-])CC(NC(=O)C=1C=CC=CC1NC(=O)C=2C=CC=CC2)C(=O)[O-],FC=1C=NC=CC1CNC2C(O)C(N3N=CC(Cl)=C3)C4OCC2O4,O=C(O)CNC(=O)C1N(O)C(CS)C(C2=CC=C3OCOC3=C2)C1,O=C(O)C1(O)CC(O)C(OC(=O)C=CC=2C=CC=C(O)C2O)C(O)C1,O=C(OC1=CC=C2C(OC(=CC=3SC=CC3)C2=O)=C1)C4CCCCC4,O=C(O)C1(O)CC(O)C(O)C(OC(=O)C=CC=2C=C(O)C=C(O)C2)C1,O=C1C2=C(OC)C=3OCOC3C(=C2CCN1C)S(=O)(=O)NC4CC4,O=C(OC)C=1C=CC=C2N=C3C(=NC21)C(OC(=O)C)=CC=C3C(=O)OC,O=C1C=2C(OC)=CC(OC)=C(Cl)C2OC13C(OC)CC(=O)CC3C,O=C(O)C=1C=CC=CC1NC(=O)C=CC(=O)NC=2C=CC=CC2C(=O)O,O=CNC=1C=C2C=C(O)C(O)=CC2=C(C=3C=CC(O)=C(O)C3)C1NC=O,O=C1C=2[N-]C=C3C2C4=C5C1=[NH+]C6SC7=CC(O)C(C(O)C75C6)[NH+]4CC3 288,288,288,288,288,288,288,288,288,288,288,288,288,288,288,288,288,288,288,288,288,288,288,288,288,288,288,288,288,288,288,288,288,288,288,288,288,288,288,288,288,288,288,288,288,288,288 1.0,0.9628285037822013,0.883066113138548,0.9985890516941895,0.9865583893151839,0.9204279396435319,0.9688149860457398,0.9822737050920813,0.9707566208365414,0.9563117313721097,0.9198487082800018,0.9471884454542561,0.9363343557942173,0.8339700146929508,0.9483429273891336,0.9458431752248893,0.9255648819318614,0.9561076509240543,0.9204864753717833,0.9011378989295318,0.8335460771864944,0.9287896572276605,0.8135122419537353,0.818649045875566,0.8050549228827624,0.7911523741686313,0.7976325485279083,0.8054557527522368,0.809178423996978,0.8088791347686187,0.8090657812031407,0.8084757333023235,0.7950095371419725,0.7812607061177399,0.7794208645546936,0.7597950365670556,0.7480708660739591,0.7600610519583807,0.7562146441340849,0.7541771690859826,0.7416954827260315,0.6645823872577581,0.6671026892054303,0.6658678423780212,0.6213709299283952,0.5952708791399176,0.4473493241822666 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CNP0306646,CNP0407109,CNP0428810,CNP0233198,CNP0308010,CNP0343619,CNP0300645,CNP0403107,CNP0017601,CNP0139946,CNP0218693,CNP0275449,CNP0316997,CNP0053733,CNP0114795,CNP0145869,CNP0305639,CNP0273065,CNP0155444,CNP0040895,CNP0129625,CNP0312260,CNP0207098,CNP0351150,CNP0108782,CNP0396277,CNP0340986,CNP0048639,CNP0178691,CNP0239507,CNP0111409,CNP0423822,CNP0167581,CNP0361370,CNP0123041,CNP0199089,CNP0145961,CNP0188717,CNP0104239,CNP0130362,CNP0215079,CNP0028008,CNP0269169,CNP0352084,CNP0140238,CNP0173706,CNP0347534,CNP0138974,CNP0205660,CNP0156797,CNP0068469,CNP0365023,CNP0282323,CNP0434770,CNP0359289,CNP0343774,CNP0184417,CNP0340681,CNP0174253,CNP0179349,CNP0095832,CNP0003420,CNP0293084,CNP0197012,CNP0089552,CNP0273182,CNP0278462,CNP0133015,CNP0171293,CNP0358295,CNP0362463,CNP0370971 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CNP0347048,CNP0275464,CNP0157312,CNP0192271,CNP0150982,CNP0168478,CNP0254729,CNP0226041,CNP0139165,CNP0229675,CNP0181847,CNP0288517,CNP0061029,CNP0302614,CNP0196982,CNP0228089,CNP0406016,CNP0074933,CNP0139428,CNP0133636,CNP0073131,CNP0317424,CNP0109189,CNP0131689,CNP0139049,CNP0311929,CNP0188438,CNP0321285,CNP0161745,CNP0096627,CNP0281207,CNP0134925,CNP0104438,CNP0245337,CNP0285648,CNP0283469,CNP0164954,CNP0419111,CNP0116719,CNP0102909,CNP0281571,CNP0347866,CNP0174487,CNP0299380,CNP0299018,CNP0251477,CNP0341755,CNP0175882,CNP0123705,CNP0245260,CNP0436693,CNP0287241,CNP0138761,CNP0310033,CNP0372897,CNP0390483,CNP0169468,CNP0301423,CNP0077897,CNP0169227,CNP0355548,CNP0210727,CNP0362349,CNP0106362,CNP0120144,CNP0212434,CNP0393581,CNP0361547,CNP0249112,CNP0236791,CNP0261672,CNP0198126,CNP0025916,CNP0115474,CNP0185408,CNP0170157,CNP0299372,CNP0228575,CNP0255167,CNP0077398,CNP0274477,CNP0073066,CNP0250464,CNP0357820,CNP0392430,CNP0249128,CNP0134820,CNP0156315,CNP0251147,CNP0183517,CNP0264592,CNP0292321,CNP0235024,CNP0140252,CNP0084722,CNP0179106,CNP0395578,CNP0327282,CNP0430438,CNP0386001,CNP0257147,CNP0189652,CNP0144400,CNP0079555,CNP0090786,CNP0278199,CNP0413344,CNP0388641,CNP0095604,CNP0216890,CNP0209163,CNP0116809,CNP0100824,CNP0030036,CNP0115638,CNP0027265 C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C16H24O3,C19H22N+ nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Dihydrofurans,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,Organooxygen compounds,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Dibenzocycloheptenes 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InChI=1S/C11H18N2O3/c1-8(2)6-9(12-7-14)11(16)13-5-3-4-10(13)15/h7-9H,3-6H2,1-2H3,(H,12,14),InChI=1S/C11H18N2O3/c1-3-6(2)10-8(14)4-7(5-9(12)15)11(16)13-10/h6-7,10H,3-5H2,1-2H3,(H2,12,15)(H,13,16),InChI=1S/C11H18N2O3/c1-3-7(2)9-11(15)12-6-4-5-8(12)10(14)13(9)16/h7-9,16H,3-6H2,1-2H3,InChI=1S/C11H18N2O3/c1-6(2)3-8-11(16)13-5-7(14)4-9(13)10(15)12-8/h6-9,14H,3-5H2,1-2H3,(H,12,15),InChI=1S/C11H18N2O3/c1-7(2)6-8-9(14)13-5-3-4-11(13,16)10(15)12-8/h7-8,16H,3-6H2,1-2H3,(H,12,15),InChI=1S/C11H18N2O3/c1-3-6(2)9-11(16)13-5-7(14)4-8(13)10(15)12-9/h6-9,14H,3-5H2,1-2H3,(H,12,15),InChI=1S/C11H18N2O3/c1-3-7(2)8-9(14)13-6-4-5-11(13,16)10(15)12-8/h7-8,16H,3-6H2,1-2H3,(H,12,15),InChI=1S/C11H18N2O3/c1-6(2)5-7-11(16)13-8(10(15)12-7)3-4-9(13)14/h6-9,14H,3-5H2,1-2H3,(H,12,15),InChI=1S/C11H18N2O3/c1-7(2)5-8-6-12-9(11(3,4)15)10(14)13(8)16/h6-7,15-16H,5H2,1-4H3,InChI=1S/C11H18N2O3/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16),InChI=1S/C11H18N2O3/c1-5-11(6-2)8(14)12-10(16)13(7(3)4)9(11)15/h7H,5-6H2,1-4H3,(H,12,14,16),InChI=1S/C11H18N2O3/c1-2-3-12-11(7-15-8-11)5-9-4-10(6-14)16-13-9/h4,12,14H,2-3,5-8H2,1H3,InChI=1S/C11H18N2O3/c1-7(2)5-8-10(14)13(16)9(6-12-8)11(3,4)15/h6-7,15-16H,5H2,1-4H3,InChI=1S/C11H18N2O3/c14-11-13-4-3-12(7-10(13)8-16-11)9-1-5-15-6-2-9/h9-10H,1-8H2,InChI=1S/C11H18N2O3/c1-11(2,16)6-7-10(15)13-5-3-4-8(13)9(14)12-7/h7-8,16H,3-6H2,1-2H3,(H,12,14),InChI=1S/C11H18N2O3/c1-13(2)11(7-15-8-11)6-9-5-10(3-4-14)16-12-9/h5,14H,3-4,6-8H2,1-2H3,InChI=1S/C14H15N3/c15-11-5-3-10(4-6-11)13-8-7-12-2-1-9-17(12)14(13)16/h3-8,16H,1-2,9,15H2/p+1 226.131742436,226.131742436,226.131742436,226.131742436,226.131742436,226.131742436,226.131742436,226.131742436,226.131742436,226.131742436,226.131742436,226.131742436,226.131742436,226.131742436,226.131742436,226.131742436,226.13387393209 CNP0433614,CNP0384228,CNP0161635,CNP0237425,CNP0130982,CNP0262476,CNP0353035,CNP0292997,CNP0332178,CNP0254987,CNP0089413,CNP0244564,CNP0224945,CNP0044804,CNP0383990,CNP0240530,CNP0429688 C11H18N2O3,C11H18N2O3,C11H18N2O3,C11H18N2O3,C11H18N2O3,C11H18N2O3,C11H18N2O3,C11H18N2O3,C11H18N2O3,C11H18N2O3,C11H18N2O3,C11H18N2O3,C11H18N2O3,C11H18N2O3,C11H18N2O3,C11H18N2O3,C14H16N3+ nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan O=CNC(C(=O)N1C(=O)CCC1)CC(C)C,O=C(N)CC1C(=O)NC(C(=O)C1)C(C)CC,O=C1N(O)C(C(=O)N2CCCC12)C(C)CC,O=C1NC(C(=O)N2CC(O)CC12)CC(C)C,O=C1NC(C(=O)N2CCCC12O)CC(C)C,O=C1NC(C(=O)N2CC(O)CC12)C(C)CC,O=C1NC(C(=O)N2CCCC12O)C(C)CC,O=C1NC(C(=O)N2C(O)CCC12)CC(C)C,O=C1C(=NC=C(N1O)CC(C)C)C(O)(C)C,O=C1NC(=O)C(C(=O)N1)(CC)C(C)CCC,O=C1NC(=O)C(C(=O)N1C(C)C)(CC)CC,OCC=1ON=C(C1)CC2(NCCC)COC2,O=C1C(=NC=C(N1O)C(O)(C)C)CC(C)C,O=C1OCC2N1CCN(C2)C3CCOCC3,O=C1NC(C(=O)N2CCCC12)CC(O)(C)C,OCCC=1ON=C(C1)CC2(N(C)C)COC2,NC=1C=CC(=CC1)C2=CC=C3[N+](=C2N)CCC3 340,340,340,340,340,340,340,340,340,340,340,340,340,340,340,340,340 0.6010611316993143,0.49535917123404366,0.4751925912594045,1.0,0.977380586991048,0.9983640122012734,0.9772110134474814,0.9881402941606824,0.44789473316599554,0.456085352688427,0.518359503131761,0.4426757270294943,0.4369961265295755,0.43440993964006414,0.984572575167356,0.4153621648479473,0.29429189765833763 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210.089208928,210.089208928,210.089208928,210.089208928,210.089208928,210.089208928,210.089208928,210.089208928,210.089208928,210.089208928,210.089208928,210.089208928,210.089208928,210.089208928,210.089208928,210.089208928,210.08841482391,210.089208928,210.089208928,210.089208928,210.089208928,210.089208928,210.089208928,210.089208928,210.089208928,210.089208928,210.089208928,210.089208928,210.089208928,210.089208928,210.089208928,210.089208928,210.089208928,210.089208928,210.089208928,210.089208928,210.089208928,210.089208928,210.089208928,210.089208928,210.089208928,210.089208928,210.089208928,210.089208928,210.089208928,210.089208928,210.089208928,210.089208928,210.089208928,210.089208928,210.089208928,210.089208928,210.089208928,210.089208928,210.089208928,210.089208928,210.089208928,210.089208928,210.089208928,210.089208928,210.089208928,210.089208928,210.089208928,210.089208928,210.089208928,210.089208928,210.089208928,210.089208928,210.089208928,210.089208928,210.089208928,210.089208928,210.089208928,210.089208928,210.089208928,210.089208928,210.089208928,210.089208928,210.089208928,210.089208928,210.089208928,210.089208928,210.089208928,210.089208928,210.089208928,210.089208928,210.089208928,210.089208928,210.089208928,210.089208928,210.089208928,210.089208928,210.089208928,210.089208928,210.089208928,210.089208928,210.089208928,210.089208928,210.089208928,210.089208928,210.089208928,210.089208928,210.089208928,210.089208928,210.089208928,210.089208928,210.089208928,210.089208928,210.089208928,210.089208928,210.089208928,210.089208928,210.089208928,210.089208928,210.089208928,210.089208928,210.089208928,210.089208928,210.089208928,210.089208928,210.089208928,210.089208928,210.089208928,210.089208928,210.089208928,210.089208928,210.089208928,210.089208928 CNP0301191,CNP0352277,CNP0178976,CNP0357836,CNP0220735,CNP0102876,CNP0288785,CNP0382661,CNP0148275,CNP0130282,CNP0202737,CNP0319860,CNP0247993,CNP0314340,CNP0146016,CNP0257784,CNP0081900,CNP0312359,CNP0245420,CNP0226577,CNP0276280,CNP0174750,CNP0310697,CNP0072471,CNP0088314,CNP0256491,CNP0071873,CNP0163907,CNP0166292,CNP0284122,CNP0302375,CNP0325841,CNP0125109,CNP0230079,CNP0291449,CNP0212102,CNP0285328,CNP0076257,CNP0076257,CNP0076072,CNP0272972,CNP0434930,CNP0194275,CNP0226545,CNP0072855,CNP0355189,CNP0111817,CNP0428823,CNP0089238,CNP0355991,CNP0136785,CNP0059128,CNP0305972,CNP0307249,CNP0308769,CNP0314771,CNP0325556,CNP0165012,CNP0185615,CNP0381789,CNP0196941,CNP0229031,CNP0281185,CNP0203533,CNP0382473,CNP0207166,CNP0075877,CNP0315418,CNP0207998,CNP0148942,CNP0188116,CNP0417601,CNP0120530,CNP0240804,CNP0173691,CNP0309389,CNP0429666,CNP0151252,CNP0354993,CNP0266121,CNP0136255,CNP0436230,CNP0210081,CNP0177223,CNP0128246,CNP0284915,CNP0181966,CNP0111416,CNP0106120,CNP0144650,CNP0400105,CNP0075612,CNP0113706,CNP0211443,CNP0321188,CNP0098151,CNP0211567,CNP0134115,CNP0391240,CNP0306409,CNP0216363,CNP0206618,CNP0228435,CNP0220302,CNP0223641,CNP0309281,CNP0367835,CNP0167502,CNP0030736,CNP0127369,CNP0252178,CNP0199132,CNP0108868,CNP0215751,CNP0426744,CNP0201827,CNP0186370,CNP0341725,CNP0219258,CNP0278939,CNP0354838,CNP0048610,CNP0164119,CNP0317589,CNP0354840,CNP0228786,CNP0126175,CNP0225671 C11H14O4,C11H14O4,C11H14O4,C11H14O4,C11H14O4,C11H14O4,C11H14O4,C11H14O4,C11H14O4,C11H14O4,C11H14O4,C11H14O4,C11H14O4,C11H14O4,C11H14O4,C11H14O4,C9H12N3O3-,C11H14O4,C11H14O4,C11H14O4,C11H14O4,C11H14O4,C11H14O4,C11H14O4,C11H14O4,C11H14O4,C11H14O4,C11H14O4,C11H14O4,C11H14O4,C11H14O4,C11H14O4,C11H14O4,C11H14O4,C11H14O4,C11H14O4,C11H14O4,C11H14O4,C11H14O4,C11H14O4,C11H14O4,C11H14O4,C11H14O4,C11H14O4,C11H14O4,C11H14O4,C11H14O4,C11H14O4,C11H14O4,C11H14O4,C11H14O4,C11H14O4,C11H14O4,C11H14O4,C11H14O4,C11H14O4,C11H14O4,C11H14O4,C11H14O4,C11H14O4,C11H14O4,C11H14O4,C11H14O4,C11H14O4,C11H14O4,C11H14O4,C11H14O4,C11H14O4,C11H14O4,C11H14O4,C11H14O4,C11H14O4,C11H14O4,C11H14O4,C11H14O4,C11H14O4,C11H14O4,C11H14O4,C11H14O4,C11H14O4,C11H14O4,C11H14O4,C11H14O4,C11H14O4,C11H14O4,C11H14O4,C11H14O4,C11H14O4,C11H14O4,C11H14O4,C11H14O4,C11H14O4,C11H14O4,C11H14O4,C11H14O4,C11H14O4,C11H14O4,C11H14O4,C11H14O4,C11H14O4,C11H14O4,C11H14O4,C11H14O4,C11H14O4,C11H14O4,C11H14O4,C11H14O4,C11H14O4,C11H14O4,C11H14O4,C11H14O4,C11H14O4,C11H14O4,C11H14O4,C11H14O4,C11H14O4,C11H14O4,C11H14O4,C11H14O4,C11H14O4,C11H14O4,C11H14O4,C11H14O4,C11H14O4,C11H14O4,C11H14O4,C11H14O4,C11H14O4 nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Benzene and substituted derivatives,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Organooxygen compounds,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Pyrans,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Benzene and substituted derivatives,nan,nan,nan,nan,nan,nan,nan,nan,Dihydrofurans,nan,nan,nan,nan,nan,nan,Benzene and substituted derivatives,nan,nan,nan,nan,nan,nan,nan,nan O=C(OC)C=CC=1OC(CC(=O)C1)CC,O=C1OC(=CC(OC)=C1)C2OC2CCC,O=C1OC2=C(C(OC)=C1)COC(C2)CC,O=C1OC(=C)C(=CC(O)CC)C(OC)=C1,O=C1OC(=C(C(OC)=C1)CC(=O)CC)C,O=C1C=C(C(=O)C(OC)=C1OC)CCC,O=C(C1=CC(OC)=C(O)C(OC)=C1)CC,OC=1C=C2C(=C(O)C1OC)COC(C)C2,O=C(C1=C(O)C=C(OC)C(=C1O)C)CC,O=C(O)C=CC=CC=CC(O)C1(OC1)C,O=C(O)C1=CC=C(C(O)=C1OC)C(C)C,O=C(O)C1=C(O)C=C(OC)C=C1CCC,O=C1OC(=C(C(OC)=C1)C2OC2CC)C,O=C1OC(=C(C(OC)=C1)C(=O)CCC)C,O=C(OC)C=1C(O)=CC(O)=CC1CCC,O=C(OC)C1=CC=C(O)C(=C1O)C(C)C,O=C([O-])C(NC(=O)C)CC=1N=CN(C1)C,O=C1OC(=CC(OC)=C1)C(=O)CC(C)C,O=CC1=C(O)C=C(C(O)=C1OC)CCC,O=C1OC(C=2OC(=CC2)C(OC)C)CC1,O=C1C=C(O)C(C(O)=C1C(=O)CC)(C)C,O=C1OC(C(=O)C1=C2OC(CC)CC2)C,O=C1OC(C=CCCCO)=CC(O)=C1C,O=C(C1=C(O)C(=C(O)C=C1OC)CC)C,O=C1C(OC)=C(OC)C=C(C1)CC(=O)C,O=C1OC(C=2OC(CC)CCC(=O)C12)C,O=C1OC(=CC(OC)=C1CO)C(=CC)C,O=C(C1=C(O)C=C(OC)C=C1O)C(C)C,O=C(C1=C(O)C=C(OC)C=C1O)CCC,O=C(C=1C(O)=CC(O)=CC1OC)C(C)C,O=C(C1=C(O)C=C(O)C(=C1O)C)CCC,O=C(C=1C(O)=CC(O)=CC1OC)CCC,OC(C1=CC(OC)=C2OCOC2=C1)CC,O=C(C)CCC1=CC(O)=C(O)C(OC)=C1,O=CCCC1=CC(O)=C(OC)C(OC)=C1,OC=1C=C(C=CCO)C=C(OC)C1OC,O=CCCC1=CC(OC)=C(O)C(OC)=C1,OC=1C(OC)=CC(C=CCO)=CC1OC,OC=1C(OC)=CC(C=CCO)=CC1OC,OC1=C(OC)C=C(C=C1OC)C(O)C=C,O=C(C)CC1=CC(OC)=C(O)C(OC)=C1,O=C1C2=C(C=C(OC2)C)CC(O)C1(O)C,O=C(OC)CCOC1=CC=C(OC)C=C1,O=C(OCC=CC1=C(O)C=C(O)CC1)C,O=C1C=C2C=C(OCC2C(O)C1(O)C)C,O=C1OC(=C(C(OC)=C1)CCC(=O)C)C,O=C1C=C(OC)C(=O)C(=C1C)CC(O)C,O=C1C=CC(O)(C1=C(C=CC)CO)CO,O=C(OCCC1=CC=C(O)C(OC)=C1)C,O=C1OC(=C(C=CC(O)C)C(OC)=C1)C,OC1=CC=C(C=C1OC)C2OCCC2O,OC1=CC=C(C=C1OC)C2OCC(O2)C,O=C(O)C(OC)CC1=CC=C(OC)C=C1,O=C(OCC)C(O)C1=CC=C(OC)C=C1,O=C(OC)C(O)CC1=CC=C(OC)C=C1,O=C(O)C(OC)CC=1C=CC=CC1OC,O=C1C=C(OC)C(O)(C=C1OC)CC=C,O=C1C2=C(OC(C)(C)C1)C(O)C3OC3C2,O=C1C2=C(COC3OCCC(O)C23)CC1,O=C1OC(C=C1C=CC)=CC(O)C(O)C,O=C1OC(C=CC)=C(C(OC)=C1C)CO,O=C(O)CC(O)CCC1=CC=C(O)C=C1,O=C1C=C(C=CC(O)(C)C)C(O)C2OC12,O=C(OCC)C(O)CC1=CC=C(O)C=C1,O=C(OCCC1=CC=C(O)C=C1)C(O)C,O=C1C2=C(OC(C)(C)C1)C3OC3C(O)C2,O=C(O)CCCC1=CC=C(O)C(OC)=C1,O=C(OC)CCC1=CC=C(O)C(OC)=C1,O=C1OC(C)C2OC(C=CC)C(O)C=C12,O=C(O)C(C)CC1=CC=C(O)C(OC)=C1,O=C(OC)CCC1=CC=C(OC)C=C1O,O=C(OC)CCC1=CC=C(OC)C(O)=C1,O=C(OC)C(C=1C=C(O)C(=CC1O)C)C,O=C1C=COC2=CCC(CC)C(O)C12O,O=C(O)CCCCC1=CC=C(O)C(O)=C1,O=C1OC(=CC(OC)=C1C)C(=CCO)C,O=C1OC(=CC(OC)=C1C)C(=CC)CO,O=C(CC=1C=C(O)C=C(O)C1)CC(O)C,O=C1OC(=CC(OC)=C1C)C2(OC2C)C,O=C(OC(C)C)C1=CC=C(O)C(OC)=C1,O=C(C=1C=C(C(O)=C(C1O)COC)C)C,O=C(C=1C=C(C(OC)=C(C1O)CO)C)C,O=C(C=1C(O)=CC(O)=CC1O)CC(C)C,O=C(C1=CC=C(OCC(O)C)C=C1O)C,O=C(OC(C)C)C=1C(O)=CC(O)=CC1C,O=C(C=1C(O)=C(C(OC)=C(C1O)C)C)C,O=C(C1=C(O)C(=C(O)C=C1COC)C)C,O=C1OC(=C(C(OC)=C1)C(O)C=CC)C,O=C(C1=C(O)C=C(OC)C(=C1OC)C)C,O=C(C1=CC(OC)=C(OC)C(OC)=C1)C,O=C1C=CC(O)(CO)C1C(=CC=C)CO,O=C(O)C1=COC(C)C2C(=CCC12)CO,O=C(OCC)C=1C(O)=CC(OC)=CC1C,O=C(OCC)C1=C(O)C(=C(O)C=C1C)C,O=C(OCC)C1=C(O)C=C(O)C(=C1C)C,O=C(C1=CC(O)=CC=C1O)CC(OC)C,O=C1C(=CC(O)C2OC12)C(O)C=C(C)C,O=C(OC=1C=C(O)C=C(O)C1)C(C)CC,O=C(OC)CC1=CC=C(OC)C(OC)=C1,O=C(OC)C1=C(OC)C(=C(O)C=C1C)C,O=C(OC)C=1C(OC)=CC(OC)=CC1C,O=C1C(=CC=C(C)C)C(O)C(O)C2OC12,O=C(O)CCC1=CC=C(OC)C(OC)=C1,O=C(OCC)C=1C(O)=CC(O)=CC1CC,O=C(OC)CC1=CC(OC)=CC=C1OC,O=C(O)CCC1=CC=C(OC)C=C1OC,O=C(OC)C1=C(O)C(=C(OC)C=C1C)C,O=C(C1=CC=C(OC)C(OC)=C1)COC,O=C(OCC)C1=CC=C(OC)C(OC)=C1,O=C(O)C1=C(OC)C(=C(OC)C=C1C)C,O=C(O)C1=CC=C(OCC)C(OCC)=C1,OC(C)CC1=CC(OC)=C2OCOC2=C1,O=C1OCC(=C1C=CC=CC)C(O)(O)C,O=C1C(O)=C(CC=C)C2C(O)CCC12O,O=C(OC)C1=CC=C(C=C1)C(OC)OC,O=C(C=1C(O)=C(C(OC)=CC1OC)C)C,O=C(C=1C(OC)=CC(OC)=CC1OC)C,O=C1OC2C(OC(=O)C2C1=C)CCCC,O=C(OC)C=1C(O)=C(C(O)=C(C1C)C)C,O=C(OC)C1=C(OC)C=C(C=C1OC)C,OC1=CC=CC2=C1C(OC)C(O)CC2O,O=C(OC)C1=CC(OC)=C(C(OC)=C1)C,O=C(OC)C=CC#CCCCC(=O)OC,O=C(OCC)C=1C(OC)=CC=CC1OC,OC1C=2C=CC=C(OC)C2C(O)C(O)C1,O=C(OCC(O)CO)CC=1C=CC=CC1,O=C(C=1C(O)=CC(O)=CC1O)C(C)CC,O=C(OCCOCCO)C=1C=CC=CC1 550,550,550,550,550,550,550,550,550,550,550,550,550,550,550,550,550,550,550,550,550,550,550,550,550,550,550,550,550,550,550,550,550,550,550,550,550,550,550,550,550,550,550,550,550,550,550,550,550,550,550,550,550,550,550,550,550,550,550,550,550,550,550,550,550,550,550,550,550,550,550,550,550,550,550,550,550,550,550,550,550,550,550,550,550,550,550,550,550,550,550,550,550,550,550,550,550,550,550,550,550,550,550,550,550,550,550,550,550,550,550,550,550,550,550,550,550,550,550,550,550,550,550,550,550,550,550,550 1.0,0.9808387821142414,0.9786384586012064,0.973166041035334,0.9575087149076295,0.9623370967038697,0.9338922712586484,0.9345158188554052,0.9300629284940956,0.9218195216347893,0.906556016985141,0.9062960567882294,0.9091165000441478,0.9077655025169314,0.9031613893831941,0.8985730574366004,0.9103595632467195,0.8965563122164705,0.8906484877889954,0.8942355948931128,0.88962575764455,0.887819782233944,0.8762050097821046,0.8714232529434022,0.8791421353079836,0.8713239103947318,0.8644046011207942,0.849134142551416,0.8508293413396298,0.8490534210818171,0.8494615889313558,0.8502713927048353,0.8463535729266715,0.8438336367357613,0.837268174400694,0.8357491666094129,0.8355443589970646,0.8330353780290041,0.8330353780290041,0.832316404893428,0.8334889995325763,0.8333375565190329,0.8234707812159298,0.8248899806633935,0.8252309016071965,0.8160620205882652,0.815621195772799,0.8170676180334769,0.8066647542645018,0.8058302761258544,0.8080965491688501,0.8027990905993284,0.8017319390787249,0.8002171897017538,0.8018103530261484,0.8020338915769708,0.8018733893630706,0.8053396627086946,0.8053809123239879,0.8004151970387778,0.793667106220828,0.8010680935936655,0.8034171868382629,0.793284636322598,0.793039117803087,0.7957366418105879,0.7913256926023109,0.7875138809347396,0.7929981512033055,0.786682983967933,0.7872152342994259,0.7869307121964115,0.7854895079100459,0.7915035506330558,0.7910281254725999,0.780602516535471,0.7809752149248134,0.7872270000381644,0.7818954009941739,0.780384029530865,0.7785836569767812,0.7797146808307116,0.7799795734964632,0.7764861851825668,0.7755185774252412,0.7715193589866821,0.7719476213040942,0.771479410245792,0.7673983593518385,0.7659103209746964,0.7728833423413514,0.7699288971032622,0.7565727689865563,0.7557793531173012,0.7558187071724509,0.7585412536090993,0.7620379933078688,0.7584935512667751,0.7526013219266785,0.7508138426242049,0.7511307088123534,0.7613406655508775,0.7537022736982117,0.7518928778657658,0.7502762845402742,0.7529688693144994,0.7488576000919406,0.7472970865346585,0.7477828442692739,0.7459827941230227,0.7464390339873828,0.7460661421332269,0.7505126795033208,0.752590619265016,0.7334939088682103,0.7229604973137246,0.7198507515794017,0.7263403921916423,0.7156215433064168,0.7156313366286261,0.7193826136971699,0.7095948858866388,0.7163576740791399,0.7045045224770351,0.708282629040184,0.696693647727499,0.679006879633664,0.6686056812283792 1.0,1.0,1.0 InChI=1S/C11H18N2O2/c1-7(2)6-8-11(15)13-5-3-4-9(13)10(14)12-8/h7-9H,3-6H2,1-2H3,(H,12,14),InChI=1S/C11H18N2O2/c1-7(2)6-8-11(15)13-5-3-4-9(13)10(14)12-8/h7-9H,3-6H2,1-2H3,(H,12,14),InChI=1S/C11H18N2O2/c1-7(2)6-8-11(15)13-5-3-4-9(13)10(14)12-8/h7-9H,3-6H2,1-2H3,(H,12,14) ,, CCMSLIB00000846242,CCMSLIB00000846242,CCMSLIB00000846242 ,, Carboxylic acids and derivatives,Carboxylic acids and derivatives,Carboxylic acids and derivatives CC(C)CC1NC(=O)C2CCCN2C1=O,CC(C)CC1NC(=O)C2CCCN2C1=O,CC(C)CC1NC(=O)C2CCCN2C1=O 397,397,397 1.0,1.0,1.0 1.0,1.0,0.998851640088216,0.998851640088216,0.7967915393017582,0.7028673833521948,0.5177353042191102,0.0694949687988774 InChI=1S/C22H36N4O4/c1-5-14(4)18-22(30)26-11-7-8-16(26)19(27)23-15(12-13(2)3)21(29)25-10-6-9-17(25)20(28)24-18/h13-18H,5-12H2,1-4H3,(H,23,27)(H,24,28),InChI=1S/C22H36N4O4/c1-13(2)11-15-21(29)25-9-5-8-18(25)20(28)24-16(12-14(3)4)22(30)26-10-6-7-17(26)19(27)23-15/h13-18H,5-12H2,1-4H3,(H,23,27)(H,24,28),InChI=1S/C22H36N4O4/c1-5-13(3)17-20(28)24-18(14(4)6-2)22(30)26-12-8-10-16(26)21(29)25-11-7-9-15(25)19(27)23-17/h13-18H,5-12H2,1-4H3,(H,23,27)(H,24,28),InChI=1S/C22H36N4O4/c1-5-14(4)18-22(30)26-11-7-9-17(26)21(29)25-10-6-8-16(25)20(28)23-15(12-13(2)3)19(27)24-18/h13-18H,5-12H2,1-4H3,(H,23,28)(H,24,27),InChI=1S/C27H36N2O2/c1-27(31)18-20-29(19-10-13-21-11-4-2-5-12-21)24(22-14-6-3-7-15-22)25(27)28-26(30)23-16-8-9-17-23/h2-7,11-12,14-15,23-25,31H,8-10,13,16-20H2,1H3,(H,28,30),InChI=1S/C27H36N2O2/c1-18-7-5-9-21(13-18)29-12-11-28(16-20(29)3)17-23-22-14-24-19(2)8-6-10-27(24,4)15-25(22)31-26(23)30/h5,7-9,13-14,20,22-23,25H,6,10-12,15-17H2,1-4H3,InChI=1S/C27H36N2O2/c1-18-7-5-9-24(20(18)3)29-13-11-28(12-14-29)17-22-21-15-23-19(2)8-6-10-27(23,4)16-25(21)31-26(22)30/h5,7-9,15,21-22,25H,6,10-14,16-17H2,1-4H3,InChI=1S/C27H36N2O2/c1-7-24(31)29-21-11-9-8-10-19(21)28-20-15-26(3,4)16-23(30)25(20)22(29)14-18-13-12-17(2)27(18,5)6/h8-12,18,22,28H,7,13-16H2,1-6H3 420.273655632,420.273655632,420.273655632,420.273655632,420.2776783919999,420.277678392,420.277678392,420.277678392 CNP0179993,CNP0331451,CNP0292958,CNP0377178,CNP0278567,CNP0415816,CNP0367699,CNP0118069 C22H36N4O4,C22H36N4O4,C22H36N4O4,C22H36N4O4,C27H36N2O2,C27H36N2O2,C27H36N2O2,C27H36N2O2 nan,nan,nan,nan,nan,nan,Prenol lipids,Benzodiazepines O=C1NC(C(=O)N2CCCC2C(=O)NC(C(=O)N3CCCC13)C(C)CC)CC(C)C,O=C1NC(C(=O)N2CCCC2C(=O)NC(C(=O)N3CCCC13)CC(C)C)CC(C)C,O=C1NC(C(=O)N2CCCC2C(=O)N3CCCC3C(=O)NC1C(C)CC)C(C)CC,O=C1NC(C(=O)N2CCCC2C(=O)N3CCCC3C(=O)NC1CC(C)C)C(C)CC,O=C(NC1C(C=2C=CC=CC2)N(CCCC=3C=CC=CC3)CCC1(O)C)C4CCCC4,O=C1OC2CC3(C(=CC2C1CN4CCN(C5=CC=CC(=C5)C)C(C)C4)C(=CCC3)C)C,O=C1OC2CC3(C(=CC2C1CN4CCN(C5=CC=CC(=C5C)C)CC4)C(=CCC3)C)C,O=C1C2=C(NC=3C=CC=CC3N(C(=O)CC)C2CC4CC=C(C)C4(C)C)CC(C)(C)C1 412,412,412,412,412,412,412,412 1.0,1.0,0.7236137364521584,0.7236137364521584,0.3832992343932904,0.3377803746530331,0.3003488648592972,0.21022747206922562 1.0,1.0,1.0 InChI=1S/C11H18N2O2/c1-7(2)6-8-11(15)13-5-3-4-9(13)10(14)12-8/h7-9H,3-6H2,1-2H3,(H,12,14),InChI=1S/C11H18N2O2/c1-7(2)6-8-11(15)13-5-3-4-9(13)10(14)12-8/h7-9H,3-6H2,1-2H3,(H,12,14),InChI=1S/C11H18N2O2/c1-7(2)6-8-11(15)13-5-3-4-9(13)10(14)12-8/h7-9H,3-6H2,1-2H3,(H,12,14) ,, CCMSLIB00000846242,CCMSLIB00000846242,CCMSLIB00000846242 ,, Carboxylic acids and derivatives,Carboxylic acids and derivatives,Carboxylic acids and derivatives CC(C)CC1NC(=O)C2CCCN2C1=O,CC(C)CC1NC(=O)C2CCCN2C1=O,CC(C)CC1NC(=O)C2CCCN2C1=O 402,402,402 1.0,1.0,1.0 1.0,1.0,1.0 InChI=1S/C11H18N2O2/c1-7(2)6-8-11(15)13-5-3-4-9(13)10(14)12-8/h7-9H,3-6H2,1-2H3,(H,12,14),InChI=1S/C11H18N2O2/c1-7(2)6-8-11(15)13-5-3-4-9(13)10(14)12-8/h7-9H,3-6H2,1-2H3,(H,12,14),InChI=1S/C11H18N2O2/c1-7(2)6-8-11(15)13-5-3-4-9(13)10(14)12-8/h7-9H,3-6H2,1-2H3,(H,12,14) ,, CCMSLIB00000846242,CCMSLIB00000846242,CCMSLIB00000846242 ,, Carboxylic acids and derivatives,Carboxylic acids and derivatives,Carboxylic acids and derivatives CC(C)CC1NC(=O)C2CCCN2C1=O,CC(C)CC1NC(=O)C2CCCN2C1=O,CC(C)CC1NC(=O)C2CCCN2C1=O 411,411,411 1.0,1.0,1.0 1.0,0.9993065768664546,0.9717557200178316,0.9705528249140688,0.9471037434815264,0.8298242990439769,0.7941098655164509,0.6520783550603957,0.6506611905633416,0.6490851372532355,0.6216960621677461,0.6182825656571772,0.5980581902534792,0.5921408713367258,0.588775609247247,0.5871142258781217,0.5856744770823333,0.584067130729773,0.5719349474066188,0.5667710178705003,0.5576852903428581,0.5514896117932289,0.5507445412972329,0.5367017376877032,0.5340041002621578,0.5242044724191997,0.5209918364565991,0.5205588687098588,0.5154623147352355,0.488800437512173,0.4882262332225966,0.4758499880791899,0.4740796911035899,0.4740041550266805,0.4567931247731206,0.4544250851202407 InChI=1S/C13H12N4O2/c1-6-4-8-9(5-7(6)2)15-11-10(14-8)12(18)17(3)13(19)16-11/h4-5H,1-3H3,(H,15,16,19),InChI=1S/C13H12N4O2/c1-8(18)19-16-13-15-12-9-4-3-7-14-10(9)5-6-11(12)17(13)2/h3-7H,1-2H3,(H,15,16),InChI=1S/C13H12N4O2/c1-6-4-8-9(5-7(6)2)17(3)11-10(14-8)12(18)16-13(19)15-11/h4-5H,1-3H3,(H,16,18,19),InChI=1S/C13H12N4O2/c1-17(2)12-15-11(19-13(18)16-12)9-7-14-10-6-4-3-5-8(9)10/h3-7,14H,1-2H3,InChI=1S/C13H12N4O2/c1-7-10-11(14-13(19)16-15-7)8-5-3-4-6-9(8)17(2)12(10)18/h3-6H,1-2H3,(H2,14,16,19),InChI=1S/C13H12N4O2/c18-12-10-11(15-8-14-10)17(13(19)16-12)7-6-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H,14,15)(H,16,18,19),InChI=1S/C15H15NO3/c1-10-3-5-11(6-4-10)15(19)13-8-7-12(16(13)2)9-14(17)18/h3-8H,9H2,1-2H3,(H,17,18)/p-1,InChI=1S/C12H16O6/c1-6-5-10(17-7(2)13)8(14)3-4-9-11(18-9)12(15)16-6/h3-4,6,8-11,14H,5H2,1-2H3,InChI=1S/C12H16O6/c1-6-5-8(14)9(17-7(2)13)3-4-10-11(18-10)12(15)16-6/h3-4,6,8-11,14H,5H2,1-2H3,InChI=1S/C12H16O6/c1-6(13)12-9(5-11(15)18-12)17-8-3-4-10(14)16-7(8)2/h3-4,6-9,12-13H,5H2,1-2H3,InChI=1S/C13H12N4O2/c18-12(10-6-8-14-9-7-10)16-17-13(19)15-11-4-2-1-3-5-11/h1-9H,(H,16,18)(H2,15,17,19),InChI=1S/C12H16O6/c1-3-4-7-5-8(14)9(12(17)18-7)11(16)10(15)6(2)13/h3-6,10-11,13-16H,1-2H3,InChI=1S/C12H16O6/c1-4(13)9-11-8(12(15)18-9)6-3-7(14)16-5(2)10(6)17-11/h4-6,8-11,13H,3H2,1-2H3,InChI=1S/C12H16O6/c1-15-9(13)7-6-3-4-12(14)5-17-11(8(6)12)18-10(7)16-2/h3-4,6-8,10-11,14H,5H2,1-2H3,InChI=1S/C12H16O6/c1-6-9(14)10(15)11(16)12(17-6)18-8-4-2-7(13)3-5-8/h2-6,9-16H,1H3,InChI=1S/C12H16O6/c1-5-7-4-6(13)8(14)12(5)9(17-7)11(2,16-3)18-10(12)15/h5,7-9,14H,4H2,1-3H3,InChI=1S/C12H16O6/c1-7-9(13)3-5-12(16)18-8(2)10(14)4-6-11(15)17-7/h3-10,13-14H,1-2H3,InChI=1S/C12H16O6/c1-3-4-7(14)10-8(15)5-9(18-12(10)17)11(16)6(2)13/h5-6,11,13,15-16H,3-4H2,1-2H3,InChI=1S/C12H16O6/c1-6-2-7(13)4-8(3-6)18-12-11(16)10(15)9(14)5-17-12/h2-4,9-16H,5H2,1H3,InChI=1S/C12H16O6/c1-4-7-8(5-10(13)16-2)9(11(14)17-3)6-18-12(7)15/h4,8-9H,5-6H2,1-3H3,InChI=1S/C12H16O6/c1-5-8-4-7(14)9(15)12(5,11(16)17-3)10(18-8)6(2)13/h5,8-10,15H,4H2,1-3H3,InChI=1S/C12H16O6/c1-3-15-10(13)9-6(2)18-12(14)4-7(9)8-5-16-11(12)17-8/h7-8,11,14H,3-5H2,1-2H3,InChI=1S/C12H16O6/c1-2-3-4-7(13)5-6(12(16)17-4)9(15)11-10(18-11)8(5)14/h4,7-11,13-15H,2-3H2,1H3,InChI=1S/C12H16O6/c13-8-3-1-7(2-4-8)5-12(17)11(16)10(15)9(14)6-18-12/h1-4,9-11,13-17H,5-6H2,InChI=1S/C12H16O6/c1-16-9-4-7(5-10(17-2)11(9)14)8(6-13)12(15)18-3/h4-5,8,13-14H,6H2,1-3H3,InChI=1S/C12H16O6/c1-3-17-11(15)7-5-10(14)8(6-9(7)13)12(16)18-4-2/h7,14H,3-6H2,1-2H3,InChI=1S/C12H16O6/c1-15-9-4-7(3-8(14)5-13)10(16-2)12-11(9)17-6-18-12/h4,8,13-14H,3,5-6H2,1-2H3,InChI=1S/C12H16O6/c1-10(2)8(15)7(14)5-4-6(13)11(3)9(17-11)12(5,16)18-10/h4,7-9,14-16H,1-3H3,InChI=1S/C12H16O6/c13-6-8-9(14)10(15)11(16)12(18-8)17-7-4-2-1-3-5-7/h1-5,8-16H,6H2,InChI=1S/C12H16O6/c1-6(13)7-8(14)10(16-3)12(18-5)11(17-4)9(7)15-2/h14H,1-5H3,InChI=1S/C12H16O6/c1-7-9(5-13)8(4-11(14)16-2)10(6-18-7)12(15)17-3/h5-9H,4H2,1-3H3,InChI=1S/C12H16O6/c13-6-10(16)12(18)11(17)9(15)5-7-1-3-8(14)4-2-7/h1-4,10-14,16-18H,5-6H2,InChI=1S/C12H16O6/c1-3-7(13)11-6(2)10(12(16)17)8(18-11)4-5-9(14)15/h7,13H,3-5H2,1-2H3,(H,14,15)(H,16,17),InChI=1S/C12H16O6/c1-3-8(11(15)16)5-4-6-9(12(17)18)7(2)10(13)14/h4-7,9H,3H2,1-2H3,(H,13,14)(H,15,16)(H,17,18),InChI=1S/C12H16O6/c1-12(2)8(10(15)17-3)6(13)5-7(14)9(12)11(16)18-4/h8-9H,5H2,1-4H3,InChI=1S/C12H16O6/c1-2-3-4-5-7(13)10-11(16)8(6-9(14)15)18-12(10)17/h8,16H,2-6H2,1H3,(H,14,15) 256.096025624,256.096025624,256.096025624,256.096025624,256.096025624,256.096025624,256.09791688791,256.094688232,256.094688232,256.094688232,256.096025624,256.094688232,256.094688232,256.094688232,256.094688232,256.094688232,256.094688232,256.094688232,256.094688232,256.094688232,256.094688232,256.094688232,256.094688232,256.094688232,256.094688232,256.094688232,256.094688232,256.094688232,256.094688232,256.094688232,256.094688232,256.094688232,256.094688232,256.094688232,256.094688232,256.094688232 CNP0313530,CNP0256545,CNP0302507,CNP0294777,CNP0060720,CNP0380305,CNP0341581,CNP0211225,CNP0240047,CNP0185565,CNP0032477,CNP0353476,CNP0297432,CNP0294755,CNP0192204,CNP0356216,CNP0296829,CNP0260378,CNP0300597,CNP0171689,CNP0123538,CNP0280707,CNP0210467,CNP0200472,CNP0145245,CNP0352647,CNP0330060,CNP0106612,CNP0150605,CNP0217029,CNP0304236,CNP0425660,CNP0272047,CNP0203122,CNP0179843,CNP0310681 C13H12N4O2,C13H12N4O2,C13H12N4O2,C13H12N4O2,C13H12N4O2,C13H12N4O2,C15H14NO3-,C12H16O6,C12H16O6,C12H16O6,C13H12N4O2,C12H16O6,C12H16O6,C12H16O6,C12H16O6,C12H16O6,C12H16O6,C12H16O6,C12H16O6,C12H16O6,C12H16O6,C12H16O6,C12H16O6,C12H16O6,C12H16O6,C12H16O6,C12H16O6,C12H16O6,C12H16O6,C12H16O6,C12H16O6,C12H16O6,C12H16O6,C12H16O6,C12H16O6,C12H16O6 nan,nan,nan,nan,nan,nan,Organooxygen compounds,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Benzodioxoles,nan,nan,Organooxygen compounds,nan,nan,nan,nan,nan,nan O=C1NC2=NC=3C=C(C(=CC3N=C2C(=O)N1C)C)C,O=C(ONC1=NC=2C=3C=CC=NC3C=CC2N1C)C,O=C1N=C(O)C2=NC3=CC(=C(C=C3N(C2=N1)C)C)C,O=C1N=C(N=C(O1)C2=CNC=3C=CC=CC32)N(C)C,O=C1NN=C(C=2C(=O)N(C=3C=CC=CC3C2N1)C)C,O=C1NC(=O)N(C=2N=CNC12)CCC=3C=CC=CC3,O=C([O-])CC1=CC=C(C(=O)C2=CC=C(C=C2)C)N1C,O=C(OC1CC(OC(=O)C2OC2C=CC1O)C)C,O=C(OC1C=CC2OC2C(=O)OC(C)CC1O)C,O=C1OC(C)C(OC2CC(=O)OC2C(O)C)C=C1,O=C(NNC(=O)C=1C=CN=CC1)NC=2C=CC=CC2,O=C1OC(C=CC)=CC(O)=C1C(O)C(O)C(O)C,O=C1OC(C)C2OC3C(OC(=O)C3C2C1)C(O)C,O=C(OC)C1C(OC)OC2OCC3(O)C=CC1C23,OC1=CC=C(OC2OC(C)C(O)C(O)C2O)C=C1,O=C1OC(OC)(C)C2OC3CC(=O)C(O)C12C3C,O=C1OC(C)C(O)C=CC(=O)OC(C)C(O)C=C1,O=C1OC(=CC(O)=C1C(=O)CCC)C(O)C(O)C,OC=1C=C(OC2OCC(O)C(O)C2O)C=C(C1)C,O=C1OCC(C(=O)OC)C(C1=CC)CC(=O)OC,O=C(OC)C12C(O)C(=O)CC(OC1C(=O)C)C2C,O=C(OCC)C1=C(OC2(O)CC1C3OC2OC3)C,O=C1OC(CCC)C(O)C2=C1C(O)C3OC3C2O,OC1=CC=C(C=C1)CC2(O)OCC(O)C(O)C2O,O=C(OC)C(C1=CC(OC)=C(O)C(OC)=C1)CO,O=C(OCC)C1=C(O)CC(C(=O)OCC)C(=O)C1,OCC(O)CC1=CC(OC)=C2OCOC2=C1OC,O=C1C=C2C(O)C(O)C(OC2(O)C3OC13C)(C)C,OCC1OC(OC=2C=CC=CC2)C(O)C(O)C1O,O=C(C1=C(O)C(OC)=C(OC)C(OC)=C1OC)C,O=CC1C(OC=C(C(=O)OC)C1CC(=O)OC)C,O=C(CC1=CC=C(O)C=C1)C(O)C(O)C(O)CO,O=C(O)C=1C(=C(OC1CCC(=O)O)C(O)CC)C,O=C(O)C(=CC=CC(C(=O)O)C(C(=O)O)C)CC,O=C(OC)C1C(=O)CC(=O)C(C(=O)OC)C1(C)C,O=C1OC(C(O)=C1C(=O)CCCCC)CC(=O)O 574,574,574,574,574,574,574,574,574,574,574,574,574,574,574,574,574,574,574,574,574,574,574,574,574,574,574,574,574,574,574,574,574,574,574,574 1.0,0.5627172068671868,0.6444179719050362,0.5252645304269242,0.5184254117732374,0.5523851766923068,0.4775947156013361,0.4316464549293115,0.4315916399999784,0.43057196750914956,0.43275749156029664,0.4275170512979085,0.41773105117502624,0.416135486793052,0.4178105095300135,0.41479119123238417,0.41368195285688086,0.4182228019559613,0.41680118325283244,0.40884841206466954,0.40673970422545935,0.40607664695010837,0.40572087437180276,0.41001545874471274,0.40834785778590854,0.39818167304793023,0.40394906521216495,0.3976587808272036,0.3988733421704248,0.39562781821077225,0.3888330475767238,0.3945799599606025,0.3879105319712862,0.38487873500135705,0.38063773105517684,0.3809794932703506 1.0,0.9496432321293472,0.9278534522519007,0.913253726324326,0.911225379479459,0.9038206874713984,0.8820202124063903,0.8812651189817057,0.8696133693209209,0.8637316547912236,0.8525517911256016,0.809298898856862,0.8053036171967414,0.8031004922973544,0.780359837158011,0.7583347305335171,0.3476125086585459 InChI=1S/C11H18N2O3/c1-3-6(2)10-8(14)4-7(5-9(12)15)11(16)13-10/h6-7,10H,3-5H2,1-2H3,(H2,12,15)(H,13,16),InChI=1S/C11H18N2O3/c1-3-6(2)9-11(16)13-5-7(14)4-8(13)10(15)12-9/h6-9,14H,3-5H2,1-2H3,(H,12,15),InChI=1S/C11H18N2O3/c1-3-7(2)9-11(15)12-6-4-5-8(12)10(14)13(9)16/h7-9,16H,3-6H2,1-2H3,InChI=1S/C11H18N2O3/c1-3-7(2)8-9(14)13-6-4-5-11(13,16)10(15)12-8/h7-8,16H,3-6H2,1-2H3,(H,12,15),InChI=1S/C11H18N2O3/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16),InChI=1S/C11H18N2O3/c1-8(2)6-9(12-7-14)11(16)13-5-3-4-10(13)15/h7-9H,3-6H2,1-2H3,(H,12,14),InChI=1S/C11H18N2O3/c1-7(2)6-8-9(14)13-5-3-4-11(13,16)10(15)12-8/h7-8,16H,3-6H2,1-2H3,(H,12,15),InChI=1S/C11H18N2O3/c1-6(2)5-7-11(16)13-8(10(15)12-7)3-4-9(13)14/h6-9,14H,3-5H2,1-2H3,(H,12,15),InChI=1S/C11H18N2O3/c1-5-11(6-2)8(14)12-10(16)13(7(3)4)9(11)15/h7H,5-6H2,1-4H3,(H,12,14,16),InChI=1S/C11H18N2O3/c1-6(2)3-8-11(16)13-5-7(14)4-9(13)10(15)12-8/h6-9,14H,3-5H2,1-2H3,(H,12,15),InChI=1S/C11H18N2O3/c1-7(2)5-8-6-12-9(11(3,4)15)10(14)13(8)16/h6-7,15-16H,5H2,1-4H3,InChI=1S/C11H18N2O3/c14-11-13-4-3-12(7-10(13)8-16-11)9-1-5-15-6-2-9/h9-10H,1-8H2,InChI=1S/C11H18N2O3/c1-2-3-12-11(7-15-8-11)5-9-4-10(6-14)16-13-9/h4,12,14H,2-3,5-8H2,1H3,InChI=1S/C11H18N2O3/c1-7(2)5-8-10(14)13(16)9(6-12-8)11(3,4)15/h6-7,15-16H,5H2,1-4H3,InChI=1S/C11H18N2O3/c1-11(2,16)6-7-10(15)13-5-3-4-8(13)9(14)12-7/h7-8,16H,3-6H2,1-2H3,(H,12,14),InChI=1S/C11H18N2O3/c1-13(2)11(7-15-8-11)6-9-5-10(3-4-14)16-12-9/h5,14H,3-4,6-8H2,1-2H3,InChI=1S/C14H15N3/c15-11-5-3-10(4-6-11)13-8-7-12-2-1-9-17(12)14(13)16/h3-8,16H,1-2,9,15H2/p+1 226.131742436,226.131742436,226.131742436,226.131742436,226.131742436,226.131742436,226.131742436,226.131742436,226.131742436,226.131742436,226.131742436,226.131742436,226.131742436,226.131742436,226.131742436,226.131742436,226.13387393209 CNP0384228,CNP0262476,CNP0161635,CNP0353035,CNP0254987,CNP0433614,CNP0130982,CNP0292997,CNP0089413,CNP0237425,CNP0332178,CNP0044804,CNP0244564,CNP0224945,CNP0383990,CNP0240530,CNP0429688 C11H18N2O3,C11H18N2O3,C11H18N2O3,C11H18N2O3,C11H18N2O3,C11H18N2O3,C11H18N2O3,C11H18N2O3,C11H18N2O3,C11H18N2O3,C11H18N2O3,C11H18N2O3,C11H18N2O3,C11H18N2O3,C11H18N2O3,C11H18N2O3,C14H16N3+ nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan O=C(N)CC1C(=O)NC(C(=O)C1)C(C)CC,O=C1NC(C(=O)N2CC(O)CC12)C(C)CC,O=C1N(O)C(C(=O)N2CCCC12)C(C)CC,O=C1NC(C(=O)N2CCCC12O)C(C)CC,O=C1NC(=O)C(C(=O)N1)(CC)C(C)CCC,O=CNC(C(=O)N1C(=O)CCC1)CC(C)C,O=C1NC(C(=O)N2CCCC12O)CC(C)C,O=C1NC(C(=O)N2C(O)CCC12)CC(C)C,O=C1NC(=O)C(C(=O)N1C(C)C)(CC)CC,O=C1NC(C(=O)N2CC(O)CC12)CC(C)C,O=C1C(=NC=C(N1O)CC(C)C)C(O)(C)C,O=C1OCC2N1CCN(C2)C3CCOCC3,OCC=1ON=C(C1)CC2(NCCC)COC2,O=C1C(=NC=C(N1O)C(O)(C)C)CC(C)C,O=C1NC(C(=O)N2CCCC12)CC(O)(C)C,OCCC=1ON=C(C1)CC2(N(C)C)COC2,NC=1C=CC(=CC1)C2=CC=C3[N+](=C2N)CCC3 337,337,337,337,337,337,337,337,337,337,337,337,337,337,337,337,337 0.4828794866600757,1.0,0.4503634324193954,0.9677287062002169,0.4351651175235639,0.5476647621524039,0.9607865209125788,0.974209272837363,0.4892978936664674,0.9809046753496379,0.4097835576561155,0.41139042334106757,0.4024949871647705,0.3988961720192951,0.9814969916914339,0.39023774698362473,0.29704716049221763 1.0,0.9541056942460716,0.9432137071869466,0.8475094088998252,0.8470550419732492,0.8360010098760892,0.7751729354853458,0.7456824488984638,0.7439677387344726,0.7253623952619974,0.669984034294828,0.6510024467318053,0.6510024467318053,0.6485893878275736,0.4685757681770519,0.2077026291233398,0.1852312350982042,0.1852312350982042,0.1837794522318304,0.1767157039228263,0.1560541206707373,0.1413062806235814,0.137587188679339,0.134311751882227,0.1297391115247065,0.1209074794093139,0.117267665815806,0.1169845761218831,0.1141804640661117,0.1125358203953266,0.0938628066552941,0.0770445651272428,0.0489568659208775,0.0489568659208775,0.048833597953151,0.048833597953151 InChI=1S/C22H36N4O6/c1-11(2)5-15-21(31)25-9-13(27)8-18(25)20(30)24-16(6-12(3)4)22(32)26-10-14(28)7-17(26)19(29)23-15/h11-18,27-28H,5-10H2,1-4H3,(H,23,29)(H,24,30),InChI=1S/C22H36N4O6/c1-12(2)21(28)23-17-9-10-26(22(29)24-17)18-8-7-16(13(3)30-18)32-19-11-15(27)20(25(5)6)14(4)31-19/h9-10,12-16,18-20,27H,7-8,11H2,1-6H3,(H,23,24,28,29),InChI=1S/C22H36N4O6/c1-15(7-11-27)13-19(29)23-9-3-5-17-21(31)26-18(22(32)25-17)6-4-10-24-20(30)14-16(2)8-12-28/h13-14,17-18,27-28H,3-12H2,1-2H3,(H,23,29)(H,24,30)(H,25,32)(H,26,31),InChI=1S/C27H36N2O4/c1-17(25(31)28-16-20-10-7-15-33-20)21-11-13-27(3)14-12-22(18(2)23(27)24(21)30)29-26(32)19-8-5-4-6-9-19/h4-10,15,17-18,21-24,30H,11-14,16H2,1-3H3,(H,28,31)(H,29,32),InChI=1S/C22H36N4O6/c1-13(2)23-20(27)26(29)19-22(5,6)24(21(28)25(19)14(3)4)12-15-10-16(30-7)18(32-9)17(11-15)31-8/h10-11,13-14,19,29H,12H2,1-9H3,(H,23,27),InChI=1S/C26H33FN4O2/c1-18-3-5-20(6-4-18)17-31-14-13-23-25(31)26(33)29-16-22(30(23)2)11-12-24(32)28-15-19-7-9-21(27)10-8-19/h3-10,22-23,25H,11-17H2,1-2H3,(H,28,32)(H,29,33),InChI=1S/C27H36N2O4/c1-4-16-15-29-8-6-18-12-26(32-2)25(31)13-21(18)23(29)10-19(16)9-22-20-14-27(33-3)24(30)11-17(20)5-7-28-22/h11-14,16,19,22-23,28,30-31H,4-10,15H2,1-3H3,InChI=1S/C24H33N7S/c32-24(28-21-5-2-1-3-6-21)27-16-22-15-19-7-10-31(22)18-20(19)17-29-11-13-30(14-12-29)23-25-8-4-9-26-23/h1-6,8-9,19-20,22H,7,10-18H2,(H2,27,28,32)/p+1,InChI=1S/C27H36N2O4/c1-25(2)17-22(29-24(31)19-8-5-4-6-9-19)27(14-13-26(3,32)16-21(25)27)12-11-23(30)28-18-20-10-7-15-33-20/h4-10,15,21-22,32H,11-14,16-18H2,1-3H3,(H,28,30)(H,29,31),InChI=1S/C27H36N2O4/c1-17-5-4-6-20-15-23-24(25(31)27(17,20)3)22(26(32)33-23)16-28-11-13-29(14-12-28)21-9-7-19(8-10-21)18(2)30/h6-10,17,22-25,31H,4-5,11-16H2,1-3H3,InChI=1S/C29H32N4O/c1-2-18-17-33-14-12-29(22-8-4-6-10-24(22)32-28(29)34)26(33)16-19(18)15-25-27-21(11-13-30-25)20-7-3-5-9-23(20)31-27/h2-10,19,25-26,30-31H,11-17H2,1H3,(H,32,34),InChI=1S/C29H32N4O/c1-20(2)14-25-24-11-6-12-27-28(24)23(19-33(27)18-22-10-7-13-30-16-22)15-26(32-25)29(34)31-17-21-8-4-3-5-9-21/h3-13,16,19-20,25-26,32H,14-15,17-18H2,1-2H3,(H,31,34),InChI=1S/C29H32N4O/c1-20(2)15-25-24-9-6-10-27-28(24)23(19-33(27)18-22-11-13-30-14-12-22)16-26(32-25)29(34)31-17-21-7-4-3-5-8-21/h3-14,19-20,25-26,32H,15-18H2,1-2H3,(H,31,34),InChI=1S/C27H36N2O4/c1-4-16-15-29-8-6-18-12-26(32-2)27(33-3)14-21(18)23(29)10-19(16)9-22-20-13-25(31)24(30)11-17(20)5-7-28-22/h11-14,16,19,22-23,28,30-31H,4-10,15H2,1-3H3,InChI=1S/C25H33FN6O/c26-21-4-3-5-22(15-21)29-25(33)28-16-23-14-19-7-9-32(23)18-20(19)17-30-10-12-31(13-11-30)24-6-1-2-8-27-24/h1-6,8,15,19-20,23H,7,9-14,16-18H2,(H2,28,29,33),InChI=1S/C25H33N5O3/c1-29-20(7-10-23(31)27-15-19-4-3-12-26-14-19)16-28-25(32)24-22(29)11-13-30(24)17-18-5-8-21(33-2)9-6-18/h3-6,8-9,12,14,20,22,24H,7,10-11,13,15-17H2,1-2H3,(H,27,31)(H,28,32)/p+1,InChI=1S/C27H36N2O4/c1-18-13-19(2)15-20(14-18)28-25(30)17-29-12-11-27(31)10-6-5-7-23(27)26(29)22-9-8-21(32-3)16-24(22)33-4/h8-9,13-16,23,26,31H,5-7,10-12,17H2,1-4H3,(H,28,30),InChI=1S/C27H36N2O4/c1-18-13-19(2)15-21(14-18)28-25(30)17-29-12-11-27(31)10-6-5-7-22(27)26(29)20-8-9-23(32-3)24(16-20)33-4/h8-9,13-16,22,26,31H,5-7,10-12,17H2,1-4H3,(H,28,30),InChI=1S/C22H36N4O6/c1-4-13(2)19(24-3)21(30)25-16(10-7-14-5-8-15(23)9-6-14)20(29)26-17(22(31)32)11-12-18(27)28/h5-6,8-9,13-17,19,24H,4,7,10-12,23H2,1-3H3,(H,25,30)(H,26,29)(H,27,28)(H,31,32),InChI=1S/C26H36N4OS/c31-26(28-24-9-13-32-19-24)27-16-25-15-22-8-12-30(25)18-23(22)17-29-10-6-21(7-11-29)14-20-4-2-1-3-5-20/h1-5,9,13,19,21-23,25H,6-8,10-12,14-18H2,(H2,27,28,31),InChI=1S/C27H36N2O4/c1-18(2)17-32-21-9-10-22-19(3)23(27(31)33-25(22)15-21)11-12-26(30)28-16-20-7-6-14-29-13-5-4-8-24(20)29/h9-10,15,20,24H,1,4-8,11-14,16-17H2,2-3H3,(H,28,30),InChI=1S/C26H33FN4O2/c1-17(2)24-11-20(12-25(32)29-15-19-6-5-9-28-14-19)18(3)10-21(24)16-30-26(33)31-23-8-4-7-22(27)13-23/h4-10,13-14,17,20-21,24H,11-12,15-16H2,1-3H3,(H,29,32)(H2,30,31,33),InChI=1S/C29H32N4O/c1-2-17-16-33-12-10-22-20-5-3-4-6-24(20)32-29(22)27(33)14-18(17)13-26-28-21(9-11-30-26)23-15-19(34)7-8-25(23)31-28/h2-8,15,18,26-27,30-32,34H,9-14,16H2,1H3,InChI=1S/C29H32N4O/c1-16-23-15-32-11-9-20-22-14-18(34)6-7-24(22)31-28(20)27(32)13-17(23)12-25-29-21(8-10-30-25)19-4-2-3-5-26(19)33(16)29/h2-7,14-17,21,25,27,29-31,34H,8-13H2,1H3,InChI=1S/C25H33N5O3/c1-28-11-9-19(10-12-28)29-14-17-13-18(16-29)22-8-7-21(24(31)30(22)15-17)27-25(32)26-20-5-3-4-6-23(20)33-2/h3-8,17-19H,9-16H2,1-2H3,(H2,26,27,32)/p+1,InChI=1S/C25H33N5O3/c1-28-11-9-19(10-12-28)29-14-17-13-18(16-29)24-21(7-8-23(31)30(24)15-17)27-25(32)26-20-5-3-4-6-22(20)33-2/h3-8,17-19H,9-16H2,1-2H3,(H2,26,27,32)/p+1,InChI=1S/C27H36N2O4/c1-27(11-2-3-12-27)13-4-5-22(30)16-23(31)8-6-20-7-9-25(32)26(15-20)33-19-29-17-21-10-14-28-24(21)18-29/h7,9-10,14-15,17-18,22,28,30,32H,2-6,8,11-13,16,19H2,1H3,InChI=1S/C27H36N2O4/c1-18-4-3-7-27(2)14-25-20(13-22(18)27)21(26(30)33-25)16-29-10-8-28(9-11-29)15-19-5-6-23-24(12-19)32-17-31-23/h5-6,12-13,18,20-21,25H,3-4,7-11,14-17H2,1-2H3,InChI=1S/C27H36N2O4/c1-18-4-3-7-27(2)14-25-20(13-22(18)27)21(26(30)33-25)16-29-10-8-28(9-11-29)15-19-5-6-23-24(12-19)32-17-31-23/h5-6,12,20-22,25H,1,3-4,7-11,13-17H2,2H3,InChI=1S/C27H36N2O4/c1-18-4-3-7-27(2)14-25-20(13-22(18)27)21(26(30)33-25)16-29-10-8-28(9-11-29)15-19-5-6-23-24(12-19)32-17-31-23/h5-6,12,20-21,25H,3-4,7-11,13-17H2,1-2H3,InChI=1S/C27H36N2O4/c1-17(2)21-9-7-18(3)22-14-24(32-25(30)10-8-20-15-29(6)16-28-20)26(5)11-12-27(31,33-26)19(4)13-23(21)22/h7-8,10-13,15-17,21-24,31H,9,14H2,1-6H3,InChI=1S/C27H36N2O4/c1-17(2)21-9-7-18(3)22-14-24(32-25(30)10-8-20-15-29(6)16-28-20)26(5)11-12-27(31,33-26)19(4)13-23(21)22/h7-13,15-18,21-24,31H,14H2,1-6H3,InChI=1S/C25H40O5S/c1-20(13-14-24-21(2)9-7-16-25(24,3)4)8-5-10-22(19-30-31(26,27)28)11-6-12-23-15-17-29-18-23/h8-9,15,17-18,22,24H,5-7,10-14,16,19H2,1-4H3,(H,26,27,28),InChI=1S/C25H40O5S/c1-19-10-11-22-23(9-6-14-24(22,2)3)25(19,4)15-12-20(18-30-31(26,27)28)7-5-8-21-13-16-29-17-21/h13,16-17,19-20H,5-12,14-15,18H2,1-4H3,(H,26,27,28),InChI=1S/C25H40O5S/c1-18-10-11-23-24(3,4)13-7-14-25(23,5)21(18)16-22(30-31(26,27)28)19(2)8-6-9-20-12-15-29-17-20/h10,12,15,17,19,21-23H,6-9,11,13-14,16H2,1-5H3,(H,26,27,28),InChI=1S/C25H40O5S/c1-18-10-11-23-24(3,4)13-7-14-25(23,5)21(18)16-22(30-31(26,27)28)19(2)8-6-9-20-12-15-29-17-20/h12,15,17,19,22-23H,6-11,13-14,16H2,1-5H3,(H,26,27,28) 452.263484872,452.263484872,452.263484872,452.267507632,452.263484872,452.258754516,452.267507632,452.2590915080901,452.267507632,452.267507632,452.257611644,452.257611644,452.257611644,452.267507632,452.2699878960001,452.26561636809,452.26750763199993,452.26750763199993,452.263484872,452.260982772,452.2675076320001,452.25875451600007,452.257611644,452.257611644,452.2656163680901,452.2656163680901,452.267507632,452.26750763199993,452.26750763199993,452.26750763199993,452.2675076320001,452.2675076320001,452.25964538,452.25964538,452.25964538,452.25964538 CNP0416892,CNP0432827,CNP0306634,CNP0053025,CNP0180282,CNP0352823,CNP0247847,CNP0045098,CNP0069901,CNP0377313,CNP0078922,CNP0014090,CNP0141443,CNP0176690,CNP0012537,CNP0114281,CNP0291026,CNP0381947,CNP0156502,CNP0011441,CNP0171702,CNP0035527,CNP0216971,CNP0178577,CNP0184097,CNP0311544,CNP0095566,CNP0388865,CNP0421660,CNP0243774,CNP0197220,CNP0425801,CNP0135871,CNP0377032,CNP0331056,CNP0426663 C22H36N4O6,C22H36N4O6,C22H36N4O6,C27H36N2O4,C22H36N4O6,C26H33FN4O2,C27H36N2O4,C24H34N7S+,C27H36N2O4,C27H36N2O4,C29H32N4O,C29H32N4O,C29H32N4O,C27H36N2O4,C25H33FN6O,C25H34N5O3+,C27H36N2O4,C27H36N2O4,C22H36N4O6,C26H36N4OS,C27H36N2O4,C26H33FN4O2,C29H32N4O,C29H32N4O,C25H34N5O3+,C25H34N5O3+,C27H36N2O4,C27H36N2O4,C27H36N2O4,C27H36N2O4,C27H36N2O4,C27H36N2O4,C25H40O5S,C25H40O5S,C25H40O5S,C25H40O5S nan,nan,nan,nan,nan,nan,nan,nan,Benzene and substituted derivatives,nan,Harmala alkaloids,nan,nan,nan,Diazinanes,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Lupin alkaloids,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids O=C1NC(C(=O)N2CC(O)CC2C(=O)NC(C(=O)N3CC(O)CC13)CC(C)C)CC(C)C,O=C1N=C(C=CN1C2OC(C)C(OC3OC(C)C(N(C)C)C(O)C3)CC2)NC(=O)C(C)C,O=C(C=C(C)CCO)NCCCC1NC(=O)C(NC1=O)CCCNC(=O)C=C(C)CCO,O=C(NC1CCC2(C)CCC(C(O)C2C1C)C(C(=O)NCC=3OC=CC3)C)C=4C=CC=CC4,O=C(NC(C)C)N(O)C1N(C(=O)N(CC2=CC(OC)=C(OC)C(OC)=C2)C1(C)C)C(C)C,O=C(NCC1=CC=C(F)C=C1)CCC2N(C)C3CCN(CC4=CC=C(C=C4)C)C3C(=O)NC2,OC=1C=C2C(=CC1OC)C(NCC2)CC3CC4C5=CC(O)=C(OC)C=C5CCN4CC3CC,S=C(NC=1C=CC=CC1)NCC2CC3CC[NH+]2CC3CN4CCN(C5=NC=CC=N5)CC4,O=C(NC1CC(C)(C)C2CC(O)(C)CCC12CCC(=O)NCC=3OC=CC3)C=4C=CC=CC4,O=C1OC2CC3=CCCC(C)C3(C)C(O)C2C1CN4CCN(C5=CC=C(C=C5)C(=O)C)CC4,OC1=NC=2C=CC=CC2C13CCN4CC(=CC)C(CC5NCCC=6C=7C=CC=CC7NC65)CC43,O=C(NCC=1C=CC=CC1)C2NC(C=3C=CC=C4C3C(=CN4CC=5C=NC=CC5)C2)CC(C)C,O=C(NCC=1C=CC=CC1)C2NC(C=3C=CC=C4C3C(=CN4CC=5C=CN=CC5)C2)CC(C)C,OC=1C=C2C(=CC1O)C(NCC2)CC3CC4C5=CC(OC)=C(OC)C=C5CCN4CC3CC,O=C(NC=1C=CC=C(F)C1)NCC2N3CCC(C2)C(CN4CCN(C5=NC=CC=C5)CC4)C3,O=C(NCC=1C=NC=CC1)CCC2CNC(=O)C3N(CC4=CC=C(OC)C=C4)CCC3[NH+]2C,O=C(NC=1C=C(C=C(C1)C)C)CN2CCC3(O)CCCCC3C2C4=CC=C(OC)C=C4OC,O=C(NC=1C=C(C=C(C1)C)C)CN2CCC3(O)CCCCC3C2C4=CC=C(OC)C(OC)=C4,O=C(O)CCC(N=C(O)C(N=C(O)C(NC)C(C)CC)CCC1C=CC(N)C=C1)C(=O)O,O=C(NC1=CSC=C1)NCC2N3CCC(C2)C(CN4CCC(CC=5C=CC=CC5)CC4)C3,O=C1OC=2C=C(OCC(=C)C)C=CC2C(=C1CCC(=O)NCC3CCCN4CCCCC43)C,O=C(NC=1C=CC=C(F)C1)NCC2C=C(C)C(CC(=O)NCC=3C=NC=CC3)CC2C(C)C,OC=1C=CC=2NC3=C(C2C1)CCNC3CC4C(=CC)CN5CCC=6C=7C=CC=CC7NC6C5C4,OC=1C=CC=2NC3=C(C2C1)CCN4C=C5C(N6C=7C=CC=CC7C8CCNC(CC5CC34)C68)C,O=C(NC=1C=CC=CC1OC)NC2=CC=C3N(C2=O)CC4CN(CC3C4)C5CC[NH+](C)CC5,O=C1C=CC(NC(=O)NC=2C=CC=CC2OC)=C3N1CC4CN(CC3C4)C5CC[NH+](C)CC5,O=C(CCC1=CC=C(O)C(OCN2C=C3C=CNC3=C2)=C1)CC(O)CCCC4(C)CCCC4,O=C1OC2CC3(C(=CC2C1CN4CCN(CC5=CC=C6OCOC6=C5)CC4)C(C)CCC3)C,O=C1OC2CC3(C)CCCC(=C)C3CC2C1CN4CCN(CC5=CC=C6OCOC6=C5)CC4,O=C1OC2CC3(C(=C(C)CCC3)CC2C1CN4CCN(CC5=CC=C6OCOC6=C5)CC4)C,O=C(OC1CC2C(=CCC(C2C=C(C)C3(O)OC1(C=C3)C)C(C)C)C)C=CC=4N=CN(C4)C,O=C(OC1CC2C(C=CC(C2C=C(C)C3(O)OC1(C=C3)C)C(C)C)C)C=CC=4N=CN(C4)C,O=S(=O)(O)OCC(CCC=C(C)CCC1C(=CCCC1(C)C)C)CCCC2=COC=C2,O=S(=O)(O)OCC(CCCC1=COC=C1)CCC2(C3=C(CCC2C)C(C)(C)CCC3)C,O=S(=O)(O)OC(CC1C(=CCC2C(C)(C)CCCC12C)C)C(C)CCCC3=COC=C3,O=S(=O)(O)OC(CC1=C(C)CCC2C1(C)CCCC2(C)C)C(C)CCCC3=COC=C3 339,339,339,339,339,339,339,339,339,339,339,339,339,339,339,339,339,339,339,339,339,339,339,339,339,339,339,339,339,339,339,339,339,339,339,339 1.0,0.6049287125134628,0.6211248779133787,0.5931707225332988,0.5741309052236144,0.6298608124414393,0.575105249439087,0.5473597355526397,0.5573763032232237,0.5466247160313289,0.5299127587312822,0.5258723656683741,0.5267050431962339,0.5310883228694875,0.45718102019415374,0.4008630470818306,0.3698446117624389,0.37612884730235185,0.3884773732866636,0.35433123324151894,0.3420951569203518,0.3352571517625773,0.34666447448025184,0.3397475041636654,0.34122404537427975,0.3382282898956939,0.3186397329342232,0.35983595483005903,0.35879958768099024,0.35979673678563906,0.3219147437968209,0.3158782139596195,0.3307385121551265,0.33236361787236157,0.33222897108439225,0.3313518990367839 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InChI=1S/C22H36N4O6/c1-11(2)5-15-21(31)25-9-13(27)8-18(25)20(30)24-16(6-12(3)4)22(32)26-10-14(28)7-17(26)19(29)23-15/h11-18,27-28H,5-10H2,1-4H3,(H,23,29)(H,24,30),InChI=1S/C22H36N4O6/c1-15(7-11-27)13-19(29)23-9-3-5-17-21(31)26-18(22(32)25-17)6-4-10-24-20(30)14-16(2)8-12-28/h13-14,17-18,27-28H,3-12H2,1-2H3,(H,23,29)(H,24,30)(H,25,32)(H,26,31),InChI=1S/C22H36N4O6/c1-12(2)21(28)23-17-9-10-26(22(29)24-17)18-8-7-16(13(3)30-18)32-19-11-15(27)20(25(5)6)14(4)31-19/h9-10,12-16,18-20,27H,7-8,11H2,1-6H3,(H,23,24,28,29),InChI=1S/C26H33FN4O2/c1-18-3-5-20(6-4-18)17-31-14-13-23-25(31)26(33)29-16-22(30(23)2)11-12-24(32)28-15-19-7-9-21(27)10-8-19/h3-10,22-23,25H,11-17H2,1-2H3,(H,28,32)(H,29,33),InChI=1S/C24H33N7S/c32-24(28-21-5-2-1-3-6-21)27-16-22-15-19-7-10-31(22)18-20(19)17-29-11-13-30(14-12-29)23-25-8-4-9-26-23/h1-6,8-9,19-20,22H,7,10-18H2,(H2,27,28,32)/p+1,InChI=1S/C27H36N2O4/c1-17(25(31)28-16-20-10-7-15-33-20)21-11-13-27(3)14-12-22(18(2)23(27)24(21)30)29-26(32)19-8-5-4-6-9-19/h4-10,15,17-18,21-24,30H,11-14,16H2,1-3H3,(H,28,31)(H,29,32),InChI=1S/C27H36N2O4/c1-17-5-4-6-20-15-23-24(25(31)27(17,20)3)22(26(32)33-23)16-28-11-13-29(14-12-28)21-9-7-19(8-10-21)18(2)30/h6-10,17,22-25,31H,4-5,11-16H2,1-3H3,InChI=1S/C27H36N2O4/c1-4-16-15-29-8-6-18-12-26(32-2)25(31)13-21(18)23(29)10-19(16)9-22-20-14-27(33-3)24(30)11-17(20)5-7-28-22/h11-14,16,19,22-23,28,30-31H,4-10,15H2,1-3H3,InChI=1S/C22H36N4O6/c1-13(2)23-20(27)26(29)19-22(5,6)24(21(28)25(19)14(3)4)12-15-10-16(30-7)18(32-9)17(11-15)31-8/h10-11,13-14,19,29H,12H2,1-9H3,(H,23,27),InChI=1S/C27H36N2O4/c1-25(2)17-22(29-24(31)19-8-5-4-6-9-19)27(14-13-26(3,32)16-21(25)27)12-11-23(30)28-18-20-10-7-15-33-20/h4-10,15,21-22,32H,11-14,16-18H2,1-3H3,(H,28,30)(H,29,31),InChI=1S/C27H36N2O4/c1-4-16-15-29-8-6-18-12-26(32-2)27(33-3)14-21(18)23(29)10-19(16)9-22-20-13-25(31)24(30)11-17(20)5-7-28-22/h11-14,16,19,22-23,28,30-31H,4-10,15H2,1-3H3,InChI=1S/C29H32N4O/c1-2-18-17-33-14-12-29(22-8-4-6-10-24(22)32-28(29)34)26(33)16-19(18)15-25-27-21(11-13-30-25)20-7-3-5-9-23(20)31-27/h2-10,19,25-26,30-31H,11-17H2,1H3,(H,32,34),InChI=1S/C29H32N4O/c1-20(2)14-25-24-11-6-12-27-28(24)23(19-33(27)18-22-10-7-13-30-16-22)15-26(32-25)29(34)31-17-21-8-4-3-5-9-21/h3-13,16,19-20,25-26,32H,14-15,17-18H2,1-2H3,(H,31,34),InChI=1S/C29H32N4O/c1-20(2)15-25-24-9-6-10-27-28(24)23(19-33(27)18-22-11-13-30-14-12-22)16-26(32-25)29(34)31-17-21-7-4-3-5-8-21/h3-14,19-20,25-26,32H,15-18H2,1-2H3,(H,31,34),InChI=1S/C25H33FN6O/c26-21-4-3-5-22(15-21)29-25(33)28-16-23-14-19-7-9-32(23)18-20(19)17-30-10-12-31(13-11-30)24-6-1-2-8-27-24/h1-6,8,15,19-20,23H,7,9-14,16-18H2,(H2,28,29,33),InChI=1S/C26H36N4OS/c31-26(28-24-9-13-32-19-24)27-16-25-15-22-8-12-30(25)18-23(22)17-29-10-6-21(7-11-29)14-20-4-2-1-3-5-20/h1-5,9,13,19,21-23,25H,6-8,10-12,14-18H2,(H2,27,28,31),InChI=1S/C27H36N2O4/c1-18(2)17-32-21-9-10-22-19(3)23(27(31)33-25(22)15-21)11-12-26(30)28-16-20-7-6-14-29-13-5-4-8-24(20)29/h9-10,15,20,24H,1,4-8,11-14,16-17H2,2-3H3,(H,28,30),InChI=1S/C27H36N2O4/c1-18-4-3-7-27(2)14-25-20(13-22(18)27)21(26(30)33-25)16-29-10-8-28(9-11-29)15-19-5-6-23-24(12-19)32-17-31-23/h5-6,12,20-22,25H,1,3-4,7-11,13-17H2,2H3,InChI=1S/C25H33N5O3/c1-29-20(7-10-23(31)27-15-19-4-3-12-26-14-19)16-28-25(32)24-22(29)11-13-30(24)17-18-5-8-21(33-2)9-6-18/h3-6,8-9,12,14,20,22,24H,7,10-11,13,15-17H2,1-2H3,(H,27,31)(H,28,32)/p+1,InChI=1S/C27H36N2O4/c1-18-4-3-7-27(2)14-25-20(13-22(18)27)21(26(30)33-25)16-29-10-8-28(9-11-29)15-19-5-6-23-24(12-19)32-17-31-23/h5-6,12,20-21,25H,3-4,7-11,13-17H2,1-2H3,InChI=1S/C27H36N2O4/c1-27(11-2-3-12-27)13-4-5-22(30)16-23(31)8-6-20-7-9-25(32)26(15-20)33-19-29-17-21-10-14-28-24(21)18-29/h7,9-10,14-15,17-18,22,28,30,32H,2-6,8,11-13,16,19H2,1H3,InChI=1S/C27H36N2O4/c1-18-4-3-7-27(2)14-25-20(13-22(18)27)21(26(30)33-25)16-29-10-8-28(9-11-29)15-19-5-6-23-24(12-19)32-17-31-23/h5-6,12-13,18,20-21,25H,3-4,7-11,14-17H2,1-2H3,InChI=1S/C25H40O5S/c1-20(13-14-24-21(2)9-7-16-25(24,3)4)8-5-10-22(19-30-31(26,27)28)11-6-12-23-15-17-29-18-23/h8-9,15,17-18,22,24H,5-7,10-14,16,19H2,1-4H3,(H,26,27,28),InChI=1S/C25H40O5S/c1-19-10-11-22-23(9-6-14-24(22,2)3)25(19,4)15-12-20(18-30-31(26,27)28)7-5-8-21-13-16-29-17-21/h13,16-17,19-20H,5-12,14-15,18H2,1-4H3,(H,26,27,28),InChI=1S/C25H40O5S/c1-18-10-11-23-24(3,4)13-7-14-25(23,5)21(18)16-22(30-31(26,27)28)19(2)8-6-9-20-12-15-29-17-20/h10,12,15,17,19,21-23H,6-9,11,13-14,16H2,1-5H3,(H,26,27,28),InChI=1S/C25H40O5S/c1-18-10-11-23-24(3,4)13-7-14-25(23,5)21(18)16-22(30-31(26,27)28)19(2)8-6-9-20-12-15-29-17-20/h12,15,17,19,22-23H,6-11,13-14,16H2,1-5H3,(H,26,27,28),InChI=1S/C26H33FN4O2/c1-17(2)24-11-20(12-25(32)29-15-19-6-5-9-28-14-19)18(3)10-21(24)16-30-26(33)31-23-8-4-7-22(27)13-23/h4-10,13-14,17,20-21,24H,11-12,15-16H2,1-3H3,(H,29,32)(H2,30,31,33),InChI=1S/C22H36N4O6/c1-4-13(2)19(24-3)21(30)25-16(10-7-14-5-8-15(23)9-6-14)20(29)26-17(22(31)32)11-12-18(27)28/h5-6,8-9,13-17,19,24H,4,7,10-12,23H2,1-3H3,(H,25,30)(H,26,29)(H,27,28)(H,31,32),InChI=1S/C27H36N2O4/c1-17(2)21-9-7-18(3)22-14-24(32-25(30)10-8-20-15-29(6)16-28-20)26(5)11-12-27(31,33-26)19(4)13-23(21)22/h7-8,10-13,15-17,21-24,31H,9,14H2,1-6H3,InChI=1S/C27H36N2O4/c1-17(2)21-9-7-18(3)22-14-24(32-25(30)10-8-20-15-29(6)16-28-20)26(5)11-12-27(31,33-26)19(4)13-23(21)22/h7-13,15-18,21-24,31H,14H2,1-6H3,InChI=1S/C27H36N2O4/c1-18-13-19(2)15-20(14-18)28-25(30)17-29-12-11-27(31)10-6-5-7-23(27)26(29)22-9-8-21(32-3)16-24(22)33-4/h8-9,13-16,23,26,31H,5-7,10-12,17H2,1-4H3,(H,28,30),InChI=1S/C27H36N2O4/c1-18-13-19(2)15-21(14-18)28-25(30)17-29-12-11-27(31)10-6-5-7-22(27)26(29)20-8-9-23(32-3)24(16-20)33-4/h8-9,13-16,22,26,31H,5-7,10-12,17H2,1-4H3,(H,28,30),InChI=1S/C25H33N5O3/c1-28-11-9-19(10-12-28)29-14-17-13-18(16-29)22-8-7-21(24(31)30(22)15-17)27-25(32)26-20-5-3-4-6-23(20)33-2/h3-8,17-19H,9-16H2,1-2H3,(H2,26,27,32)/p+1,InChI=1S/C25H33N5O3/c1-28-11-9-19(10-12-28)29-14-17-13-18(16-29)24-21(7-8-23(31)30(24)15-17)27-25(32)26-20-5-3-4-6-22(20)33-2/h3-8,17-19H,9-16H2,1-2H3,(H2,26,27,32)/p+1,InChI=1S/C29H32N4O/c1-2-17-16-33-12-10-22-20-5-3-4-6-24(20)32-29(22)27(33)14-18(17)13-26-28-21(9-11-30-26)23-15-19(34)7-8-25(23)31-28/h2-8,15,18,26-27,30-32,34H,9-14,16H2,1H3,InChI=1S/C29H32N4O/c1-16-23-15-32-11-9-20-22-14-18(34)6-7-24(22)31-28(20)27(32)13-17(23)12-25-29-21(8-10-30-25)19-4-2-3-5-26(19)33(16)29/h2-7,14-17,21,25,27,29-31,34H,8-13H2,1H3 452.263484872,452.263484872,452.263484872,452.258754516,452.2590915080901,452.267507632,452.267507632,452.267507632,452.263484872,452.267507632,452.267507632,452.257611644,452.257611644,452.257611644,452.2699878960001,452.260982772,452.2675076320001,452.26750763199993,452.26561636809,452.26750763199993,452.267507632,452.26750763199993,452.25964538,452.25964538,452.25964538,452.25964538,452.25875451600007,452.263484872,452.2675076320001,452.2675076320001,452.26750763199993,452.26750763199993,452.2656163680901,452.2656163680901,452.257611644,452.257611644 CNP0416892,CNP0306634,CNP0432827,CNP0352823,CNP0045098,CNP0053025,CNP0377313,CNP0247847,CNP0180282,CNP0069901,CNP0176690,CNP0078922,CNP0014090,CNP0141443,CNP0012537,CNP0011441,CNP0171702,CNP0421660,CNP0114281,CNP0243774,CNP0095566,CNP0388865,CNP0135871,CNP0377032,CNP0331056,CNP0426663,CNP0035527,CNP0156502,CNP0197220,CNP0425801,CNP0291026,CNP0381947,CNP0184097,CNP0311544,CNP0216971,CNP0178577 C22H36N4O6,C22H36N4O6,C22H36N4O6,C26H33FN4O2,C24H34N7S+,C27H36N2O4,C27H36N2O4,C27H36N2O4,C22H36N4O6,C27H36N2O4,C27H36N2O4,C29H32N4O,C29H32N4O,C29H32N4O,C25H33FN6O,C26H36N4OS,C27H36N2O4,C27H36N2O4,C25H34N5O3+,C27H36N2O4,C27H36N2O4,C27H36N2O4,C25H40O5S,C25H40O5S,C25H40O5S,C25H40O5S,C26H33FN4O2,C22H36N4O6,C27H36N2O4,C27H36N2O4,C27H36N2O4,C27H36N2O4,C25H34N5O3+,C25H34N5O3+,C29H32N4O,C29H32N4O nan,nan,nan,nan,nan,nan,nan,nan,nan,Benzene and substituted derivatives,nan,Harmala alkaloids,nan,nan,Diazinanes,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,Lupin alkaloids,nan,nan O=C1NC(C(=O)N2CC(O)CC2C(=O)NC(C(=O)N3CC(O)CC13)CC(C)C)CC(C)C,O=C(C=C(C)CCO)NCCCC1NC(=O)C(NC1=O)CCCNC(=O)C=C(C)CCO,O=C1N=C(C=CN1C2OC(C)C(OC3OC(C)C(N(C)C)C(O)C3)CC2)NC(=O)C(C)C,O=C(NCC1=CC=C(F)C=C1)CCC2N(C)C3CCN(CC4=CC=C(C=C4)C)C3C(=O)NC2,S=C(NC=1C=CC=CC1)NCC2CC3CC[NH+]2CC3CN4CCN(C5=NC=CC=N5)CC4,O=C(NC1CCC2(C)CCC(C(O)C2C1C)C(C(=O)NCC=3OC=CC3)C)C=4C=CC=CC4,O=C1OC2CC3=CCCC(C)C3(C)C(O)C2C1CN4CCN(C5=CC=C(C=C5)C(=O)C)CC4,OC=1C=C2C(=CC1OC)C(NCC2)CC3CC4C5=CC(O)=C(OC)C=C5CCN4CC3CC,O=C(NC(C)C)N(O)C1N(C(=O)N(CC2=CC(OC)=C(OC)C(OC)=C2)C1(C)C)C(C)C,O=C(NC1CC(C)(C)C2CC(O)(C)CCC12CCC(=O)NCC=3OC=CC3)C=4C=CC=CC4,OC=1C=C2C(=CC1O)C(NCC2)CC3CC4C5=CC(OC)=C(OC)C=C5CCN4CC3CC,OC1=NC=2C=CC=CC2C13CCN4CC(=CC)C(CC5NCCC=6C=7C=CC=CC7NC65)CC43,O=C(NCC=1C=CC=CC1)C2NC(C=3C=CC=C4C3C(=CN4CC=5C=NC=CC5)C2)CC(C)C,O=C(NCC=1C=CC=CC1)C2NC(C=3C=CC=C4C3C(=CN4CC=5C=CN=CC5)C2)CC(C)C,O=C(NC=1C=CC=C(F)C1)NCC2N3CCC(C2)C(CN4CCN(C5=NC=CC=C5)CC4)C3,O=C(NC1=CSC=C1)NCC2N3CCC(C2)C(CN4CCC(CC=5C=CC=CC5)CC4)C3,O=C1OC=2C=C(OCC(=C)C)C=CC2C(=C1CCC(=O)NCC3CCCN4CCCCC43)C,O=C1OC2CC3(C)CCCC(=C)C3CC2C1CN4CCN(CC5=CC=C6OCOC6=C5)CC4,O=C(NCC=1C=NC=CC1)CCC2CNC(=O)C3N(CC4=CC=C(OC)C=C4)CCC3[NH+]2C,O=C1OC2CC3(C(=C(C)CCC3)CC2C1CN4CCN(CC5=CC=C6OCOC6=C5)CC4)C,O=C(CCC1=CC=C(O)C(OCN2C=C3C=CNC3=C2)=C1)CC(O)CCCC4(C)CCCC4,O=C1OC2CC3(C(=CC2C1CN4CCN(CC5=CC=C6OCOC6=C5)CC4)C(C)CCC3)C,O=S(=O)(O)OCC(CCC=C(C)CCC1C(=CCCC1(C)C)C)CCCC2=COC=C2,O=S(=O)(O)OCC(CCCC1=COC=C1)CCC2(C3=C(CCC2C)C(C)(C)CCC3)C,O=S(=O)(O)OC(CC1C(=CCC2C(C)(C)CCCC12C)C)C(C)CCCC3=COC=C3,O=S(=O)(O)OC(CC1=C(C)CCC2C1(C)CCCC2(C)C)C(C)CCCC3=COC=C3,O=C(NC=1C=CC=C(F)C1)NCC2C=C(C)C(CC(=O)NCC=3C=NC=CC3)CC2C(C)C,O=C(O)CCC(N=C(O)C(N=C(O)C(NC)C(C)CC)CCC1C=CC(N)C=C1)C(=O)O,O=C(OC1CC2C(=CCC(C2C=C(C)C3(O)OC1(C=C3)C)C(C)C)C)C=CC=4N=CN(C4)C,O=C(OC1CC2C(C=CC(C2C=C(C)C3(O)OC1(C=C3)C)C(C)C)C)C=CC=4N=CN(C4)C,O=C(NC=1C=C(C=C(C1)C)C)CN2CCC3(O)CCCCC3C2C4=CC=C(OC)C=C4OC,O=C(NC=1C=C(C=C(C1)C)C)CN2CCC3(O)CCCCC3C2C4=CC=C(OC)C(OC)=C4,O=C(NC=1C=CC=CC1OC)NC2=CC=C3N(C2=O)CC4CN(CC3C4)C5CC[NH+](C)CC5,O=C1C=CC(NC(=O)NC=2C=CC=CC2OC)=C3N1CC4CN(CC3C4)C5CC[NH+](C)CC5,OC=1C=CC=2NC3=C(C2C1)CCNC3CC4C(=CC)CN5CCC=6C=7C=CC=CC7NC6C5C4,OC=1C=CC=2NC3=C(C2C1)CCN4C=C5C(N6C=7C=CC=CC7C8CCNC(CC5CC34)C68)C 353,353,353,353,353,353,353,353,353,353,353,353,353,353,353,353,353,353,353,353,353,353,353,353,353,353,353,353,353,353,353,353,353,353,353,353 1.0,0.872562170501874,0.8456918845887217,0.8421050822320891,0.8248401476334462,0.8334848626791131,0.8252587580548069,0.8233216068338983,0.7980144321697618,0.7970610273357313,0.7613486380094232,0.742028680429937,0.7331389864502873,0.7335104140775481,0.710634739800554,0.5430041484658172,0.5919236122047152,0.5259269427291129,0.5265552995128502,0.5221463638489703,0.5243454664190064,0.5204424237872213,0.5280290913685842,0.5282307415900809,0.5290960961182783,0.5258138519148324,0.5080389490017319,0.5162920218959174,0.4977359742084606,0.4956728690465287,0.5112925639606722,0.5074422808339525,0.4981383384639281,0.4982282617057498,0.4681938871421511,0.45341047308201193 1.0 InChI=1S/C11H14O5/c1-6(12)4-8(13)11-7(2)16-10(14)5-9(11)15-3/h5-6,12H,4H2,1-3H3 CCMSLIB00005435769 Organooxygen compounds CC1=C(C(=CC(=O)O1)OC)C(=O)CC(C)O 354 1.0 1.0,0.9755435315266814,0.9590349933543304,0.9237027155748104,0.9237027155748104,0.9113211259400908,0.9113211259400908,0.8696780518373697,0.8619953107335724,0.8510911554183379,0.8389726139715866,0.835586685379527,0.8216855980252377,0.8182214510542378,0.8151142256499374,0.8099247254798632,0.8087791324345579,0.7907863235658673,0.7686778879602127,0.7370327944005678,0.7358831299827329,0.7239129021277808,0.7124577074985471,0.7031805473950338,0.6982529193331243,0.6945274802092805,0.6770819434522796,0.6485063244806976,0.6457696823590366,0.630309067326998,0.6295472469328918,0.6127125301621313,0.6125728520470018,0.6024769356509365,0.6024769356509365,0.5992244710092075,0.589308185041721,0.5806926062185229,0.5651183629212289,0.563623204178946,0.5589581110852527,0.5584450127167006,0.5377537827427811,0.4556815568009239,0.433876205272293,0.4249569045108641,0.4032294309603462,0.3780423533402081,0.3730428084571141,0.3458138253673708,0.3128575093446494,0.2202865570786995 InChI=1S/C14H16N2O3/c1-10(17)15-7-6-12-9-19-14(18)16(12)13-5-3-2-4-11(13)8-15/h2-5,12H,6-9H2,1H3,InChI=1S/C14H16N2O3/c1-8(15-9(2)17)7-11-10-5-3-4-6-12(10)16-13(11)14(18)19/h3-6,8,16H,7H2,1-2H3,(H,15,17)(H,18,19),InChI=1S/C14H16N2O3/c17-13(16-9-14(18)19)7-3-4-10-8-15-12-6-2-1-5-11(10)12/h1-2,5-6,8,15H,3-4,7,9H2,(H,16,17)(H,18,19),InChI=1S/C14H16N2O3/c17-12-11(9-10-5-2-1-3-6-10)15-13(18)14(19)7-4-8-16(12)14/h1-3,5-6,11,19H,4,7-9H2,(H,15,18),InChI=1S/C14H16N2O3/c17-12-7-6-11-13(18)15-10(14(19)16(11)12)8-9-4-2-1-3-5-9/h1-5,10-12,17H,6-8H2,(H,15,18),InChI=1S/C14H16N2O3/c17-11-6-7-16-12(11)13(18)15-10(14(16)19)8-9-4-2-1-3-5-9/h1-5,10-12,17H,6-8H2,(H,15,18),InChI=1S/C14H16N2O3/c17-10-7-12-13(18)15-11(14(19)16(12)8-10)6-9-4-2-1-3-5-9/h1-5,10-12,17H,6-8H2,(H,15,18),InChI=1S/C14H16N2O3/c17-13(5-6-14(18)19)15-8-7-10-9-16-12-4-2-1-3-11(10)12/h1-4,9,16H,5-8H2,(H,15,17)(H,18,19),InChI=1S/C14H16N2O3/c1-15-11-7-16(8-12(11)19-9-13(15)17)14(18)10-5-3-2-4-6-10/h2-6,11-12H,7-9H2,1H3,InChI=1S/C14H16N2O3/c17-13(15-8-3-6-14(18)19)10-16-9-7-11-4-1-2-5-12(11)16/h1-2,4-5,7,9H,3,6,8,10H2,(H,15,17)(H,18,19),InChI=1S/C14H16N2O3/c1-10(2)9-16-12-6-4-3-5-11(12)13(18)15(7-8-17)14(16)19/h3-6,17H,1,7-9H2,2H3,InChI=1S/C14H16N2O3/c1-9(17)11-4-3-5-12(6-11)15-13-7-14(19)16(8-13)10(2)18/h3-7,9,15,17H,8H2,1-2H3,InChI=1S/C14H16N2O3/c1-18-11-2-3-13-12(8-11)10(9-15-13)4-5-16-6-7-19-14(16)17/h2-3,8-9,15H,4-7H2,1H3,InChI=1S/C14H16N2O3/c17-14(18)10-1-2-12-11(8-15-13(12)7-10)9-16-3-5-19-6-4-16/h1-2,7-8,15H,3-6,9H2,(H,17,18),InChI=1S/C14H16N2O3/c1-19-8-2-3-11-10(6-8)9-4-5-15-12(7-13(17)18)14(9)16-11/h2-3,6,12,15-16H,4-5,7H2,1H3,(H,17,18),InChI=1S/C14H16N2O3/c1-3-19-13(17)11-9(2)15-14(18)16-12(11)10-7-5-4-6-8-10/h4-8,12H,3H2,1-2H3,(H2,15,16,18),InChI=1S/C14H16N2O3/c1-9(2)16-14(18)11-7-5-4-6-10(11)12(15-16)8-13(17)19-3/h4-7,9H,8H2,1-3H3,InChI=1S/C11H20N2O3S/c14-7-6-13-5-1-4-12-10(15)2-8-17-9-3-11(13)16/h14H,1-9H2,(H,12,15),InChI=1S/C14H16N2O3/c17-12-11-7-4-8-16(11)13(18)14(19,15-12)9-10-5-2-1-3-6-10/h1-3,5-6,11,19H,4,7-9H2,(H,15,17),InChI=1S/C11H20N2O3S/c1-17-7-6-9(10(14)15)13-11(16)12-8-4-2-3-5-8/h8-9H,2-7H2,1H3,(H,14,15)(H2,12,13,16),InChI=1S/C14H16N2O3/c1-8(2)15-13(18)11-12(17)9-6-4-5-7-10(9)16(3)14(11)19/h4-8,17H,1-3H3,(H,15,18),InChI=1S/C14H16N2O3/c1-9(17)16-7-11-13(8-16)19-12-6-4-3-5-10(12)14(18)15(11)2/h3-6,11,13H,7-8H2,1-2H3,InChI=1S/C14H16N2O3/c1-9(14(18)19-3)15-13(17)11-4-5-12-10(8-11)6-7-16(12)2/h4-9H,1-3H3,(H,15,17),InChI=1S/C14H16N2O3/c1-8(2)16-6-5-12-11(13(16)17)7-10(9(3)15-12)14(18)19-4/h5-8H,1-4H3,InChI=1S/C14H16N2O3/c1-9(17)16-8-10-7-12(16)14(18)15(2)11-5-3-4-6-13(11)19-10/h3-6,10,12H,7-8H2,1-2H3,InChI=1S/C14H16N2O3/c17-13-14(18,9-5-1-3-7-11(9)15-13)10-6-2-4-8-12(10)16-19/h1,3,5,7,10,18-19H,2,4,6,8H2,(H,15,17),InChI=1S/C14H16N2O3/c1-3-14(4-2)11(17)15-13(19)16(12(14)18)10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3,(H,15,17,19),InChI=1S/C14H16N2O3/c1-9(17)16-13(14(18)19-2)7-10-8-15-12-6-4-3-5-11(10)12/h3-6,8,13,15H,7H2,1-2H3,(H,16,17),InChI=1S/C14H16N2O3/c1-10(2)14(18)19-8-7-16-9-15-12-6-4-3-5-11(12)13(16)17/h3-6,9-10H,7-8H2,1-2H3,InChI=1S/C14H16N2O3/c1-9(14(18)19-3)15-13(17)11-8-16(2)12-7-5-4-6-10(11)12/h4-9H,1-3H3,(H,15,17),InChI=1S/C14H16N2O3/c1-14(2,3)19-13(18)16-11-6-4-5-9-7-10(8-17)15-12(9)11/h4-8,15H,1-3H3,(H,16,18),InChI=1S/C14H16N2O3/c1-14-5-6-15-13(18)12(14)16(8-17)11-4-3-9(19-2)7-10(11)14/h3-4,7-8,12H,5-6H2,1-2H3,(H,15,18),InChI=1S/C14H16N2O3/c17-10-5-3-9(4-6-10)8-11-14(19)16-7-1-2-12(16)13(18)15-11/h3-6,11-12,17H,1-2,7-8H2,(H,15,18),InChI=1S/C14H16N2O3/c1-9(14(18)19-3)15-13(17)11-5-4-10-6-7-16(2)12(10)8-11/h4-9H,1-3H3,(H,15,17),InChI=1S/C14H16N2O3/c1-9(14(18)19-3)15-13(17)11-5-4-6-12-10(11)7-8-16(12)2/h4-9H,1-3H3,(H,15,17),InChI=1S/C14H16N2O3/c1-16-6-4-9-7-11-13(19-8-18-11)14(17-2)12(9)10(16)3-5-15/h7,10H,3-4,6,8H2,1-2H3,InChI=1S/C14H16N2O3/c1-14(2,3)19-13(18)16-11(8-17)7-9-6-10(15)4-5-12(9)16/h4-8H,15H2,1-3H3,InChI=1S/C14H16N2O3/c1-18-13-9-16(6-7-19-10-13)14(17)12-4-2-11(8-15)3-5-12/h2-5,13H,6-7,9-10H2,1H3,InChI=1S/C14H16N2O3/c1-9(17)15-6-5-11-8-16-14-4-3-12(7-13(11)14)19-10(2)18/h3-4,7-8,16H,5-6H2,1-2H3,(H,15,17),InChI=1S/C14H16N2O3/c1-16-12(18)5-8-13-7-4-10(9-15)19-14(13,16)6-2-3-11(13)17/h4H,2-3,5-8H2,1H3,InChI=1S/C14H16N2O3/c15-14(9-17-10-14)7-11-6-13(19-16-11)8-18-12-4-2-1-3-5-12/h1-6H,7-10,15H2,InChI=1S/C14H16N2O3/c1-9(17)13-11(14(18)16(2)3)12(15-19-13)10-7-5-4-6-8-10/h4-9,17H,1-3H3,InChI=1S/C14H16N2O3/c1-8(2)15-12(17)7-10-13(18)9-5-3-4-6-11(9)16-14(10)19/h3-6,8H,7H2,1-2H3,(H,15,17)(H2,16,18,19),InChI=1S/C14H16N2O3/c1-14-7-9(8-5-3-4-6-10(8)19-2)11(12(17)15-14)13(18)16-14/h3-6,9,11H,7H2,1-2H3,(H,15,17)(H,16,18),InChI=1S/C19H16O/c20-19-17(13-15-7-3-1-4-8-15)11-12-18(19)14-16-9-5-2-6-10-16/h1-10,13-14H,11-12H2,InChI=1S/C14H16N2O3/c1-9(2)7-16-8-15-11-6-13(19-4)12(18-3)5-10(11)14(16)17/h5-6,8H,1,7H2,2-4H3,InChI=1S/C14H16N2O3/c1-4-5-6-16-9-15-11-8-13(19-3)12(18-2)7-10(11)14(16)17/h4-5,7-9H,6H2,1-3H3,InChI=1S/C12H15F3N2O/c1-7-11(9-3-4-10(18)5-9)8(2)17(16-7)6-12(13,14)15/h3-4,9-10,18H,5-6H2,1-2H3,InChI=1S/C14H16N2O3/c1-9-7-10(2)16(15-9)14(17)11-5-6-12(18-3)13(8-11)19-4/h5-8H,1-4H3,InChI=1S/C14H16N2O3/c1-18-12-7-10-4-6-16(14(17)3-5-15)9-11(10)8-13(12)19-2/h7-8H,3-4,6,9H2,1-2H3,InChI=1S/C12H21O4P/c1-12(2)8-5-6-9(10(12)7-8)11(13)17(14,15-3)16-4/h6,8,10-11,13H,5,7H2,1-4H3,InChI=1S/C19H16O/c1-2-14-20-19(13-12-16-8-4-3-5-9-16)15-17-10-6-7-11-18(17)19/h2-11H,1,14-15H2 260.116092372,260.116092372,260.116092372,260.116092372,260.116092372,260.116092372,260.116092372,260.116092372,260.116092372,260.116092372,260.116092372,260.116092372,260.116092372,260.116092372,260.116092372,260.116092372,260.116092372,260.1194635,260.116092372,260.1194635,260.116092372,260.116092372,260.116092372,260.116092372,260.116092372,260.116092372,260.116092372,260.116092372,260.116092372,260.116092372,260.116092372,260.116092372,260.116092372,260.116092372,260.116092372,260.116092372,260.116092372,260.116092372,260.116092372,260.116092372,260.116092372,260.116092372,260.116092372,260.116092372,260.120115132,260.116092372,260.116092372,260.11364776,260.116092372,260.116092372,260.117745782,260.120115132 CNP0007225,CNP0360934,CNP0392276,CNP0206829,CNP0427340,CNP0209345,CNP0228223,CNP0314489,CNP0004170,CNP0396898,CNP0207915,CNP0230047,CNP0363395,CNP0397315,CNP0274959,CNP0030777,CNP0399999,CNP0257217,CNP0435163,CNP0390129,CNP0345938,CNP0016107,CNP0397970,CNP0397845,CNP0014820,CNP0076421,CNP0071236,CNP0071002,CNP0396702,CNP0270702,CNP0273871,CNP0002062,CNP0320469,CNP0273154,CNP0398181,CNP0121849,CNP0311350,CNP0070212,CNP0269818,CNP0239006,CNP0015274,CNP0017307,CNP0422630,CNP0398626,CNP0028599,CNP0118004,CNP0395894,CNP0010529,CNP0287215,CNP0385298,CNP0025951,CNP0205012 C14H16N2O3,C14H16N2O3,C14H16N2O3,C14H16N2O3,C14H16N2O3,C14H16N2O3,C14H16N2O3,C14H16N2O3,C14H16N2O3,C14H16N2O3,C14H16N2O3,C14H16N2O3,C14H16N2O3,C14H16N2O3,C14H16N2O3,C14H16N2O3,C14H16N2O3,C11H20N2O3S,C14H16N2O3,C11H20N2O3S,C14H16N2O3,C14H16N2O3,C14H16N2O3,C14H16N2O3,C14H16N2O3,C14H16N2O3,C14H16N2O3,C14H16N2O3,C14H16N2O3,C14H16N2O3,C14H16N2O3,C14H16N2O3,C14H16N2O3,C14H16N2O3,C14H16N2O3,C14H16N2O3,C14H16N2O3,C14H16N2O3,C14H16N2O3,C14H16N2O3,C14H16N2O3,C14H16N2O3,C14H16N2O3,C14H16N2O3,C19H16O,C14H16N2O3,C14H16N2O3,C12H15F3N2O,C14H16N2O3,C14H16N2O3,C12H21O4P,C19H16O nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Carboxylic acids and derivatives,nan,Quinolines and derivatives,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Carboxylic acids and derivatives,nan,Phenol ethers,nan,nan,nan,Benzene and substituted derivatives,nan,nan,nan,nan,nan,nan,nan O=C1OCC2N1C=3C=CC=CC3CN(C(=O)C)CC2,O=C(O)C=1NC=2C=CC=CC2C1CC(NC(=O)C)C,O=C(O)CNC(=O)CCCC1=CNC=2C=CC=CC21,O=C1NC(C(=O)N2CCCC12O)CC=3C=CC=CC3,O=C1NC(C(=O)N2C(O)CCC12)CC=3C=CC=CC3,O=C1NC(C(=O)N2CCC(O)C12)CC=3C=CC=CC3,O=C1NC(C(=O)N2CC(O)CC12)CC=3C=CC=CC3,O=C(O)CCC(=O)NCCC1=CNC=2C=CC=CC21,O=C(C=1C=CC=CC1)N2CC3OCC(=O)N(C)C3C2,O=C(O)CCCNC(=O)CN1C=CC=2C=CC=CC21,O=C1C=2C=CC=CC2N(C(=O)N1CCO)CC(=C)C,O=C1C=C(NC2=CC=CC(=C2)C(O)C)CN1C(=O)C,O=C1OCCN1CCC2=CNC=3C=CC(OC)=CC32,O=C(O)C=1C=CC2=C(C1)NC=C2CN3CCOCC3,O=C(O)CC1NCCC=2C=3C=C(OC)C=CC3NC21,O=C(OCC)C1=C(NC(=O)NC1C=2C=CC=CC2)C,O=C(OC)CC1=NN(C(=O)C=2C=CC=CC21)C(C)C,O=C1NCCCN(C(=O)CCSCC1)CCO,O=C1NC(O)(C(=O)N2CCCC12)CC=3C=CC=CC3,O=C(NC(C(=O)O)CCSC)NC1CCCC1,O=C(NC(C)C)C=1C(=O)N(C=2C=CC=CC2C1O)C,O=C1C=2C=CC=CC2OC3CN(C(=O)C)CC3N1C,O=C(OC)C(NC(=O)C=1C=CC2=C(C=CN2C)C1)C,O=C(OC)C1=CC2=C(N=C1C)C=CN(C2=O)C(C)C,O=C(N1CC2OC=3C=CC=CC3N(C(=O)C1C2)C)C,O=C1NC=2C=CC=CC2C1(O)C3C(=NO)CCCC3,O=C1NC(=O)C(C(=O)N1C=2C=CC=CC2)(CC)CC,O=C(OC)C(NC(=O)C)CC1=CNC=2C=CC=CC21,O=C(OCCN1C=NC=2C=CC=CC2C1=O)C(C)C,O=C(OC)C(NC(=O)C1=CN(C=2C=CC=CC12)C)C,O=CC1=CC=2C=CC=C(NC(=O)OC(C)(C)C)C2N1,O=CN1C2=CC=C(OC)C=C2C3(C)CCNC(=O)C13,O=C1NC(C(=O)N2CCCC12)CC3=CC=C(O)C=C3,O=C(OC)C(NC(=O)C=1C=CC=2C=CN(C2C1)C)C,O=C(OC)C(NC(=O)C1=CC=CC2=C1C=CN2C)C,N#CCC1C2=C(OC)C=3OCOC3C=C2CCN1C,O=CC1=CC=2C=C(N)C=CC2N1C(=O)OC(C)(C)C,N#CC1=CC=C(C=C1)C(=O)N2CCOCC(OC)C2,O=C(OC=1C=CC=2NC=C(C2C1)CCNC(=O)C)C,N#CC=1OC23N(C(=O)CCC3(C(=O)CCC2)CC1)C,N=1OC(=CC1CC2(N)COC2)COC=3C=CC=CC3,O=C(C=1C(=NOC1C(O)C)C=2C=CC=CC2)N(C)C,O=C1NC=2C=CC=CC2C(O)=C1CC(=O)NC(C)C,O=C1NC2(NC(=O)C1C(C=3C=CC=CC3OC)C2)C,O=C1C(=CC=2C=CC=CC2)CCC1=CC=3C=CC=CC3,O=C1C=2C=C(OC)C(OC)=CC2N=CN1CC(=C)C,O=C1C=2C=C(OC)C(OC)=CC2N=CN1CC=CC,FC(F)(F)CN1N=C(C(=C1C)C2C=CC(O)C2)C,O=C(C1=CC=C(OC)C(OC)=C1)N2N=C(C=C2C)C,N#CCC(=O)N1CC2=CC(OC)=C(OC)C=C2CC1,O=P(OC)(OC)C(O)C1=CCC2CC1C2(C)C,C(#CC1(OCC=C)C=2C=CC=CC2C1)C=3C=CC=CC3 376,376,376,376,376,376,376,376,376,376,376,376,376,376,376,376,376,376,376,376,376,376,376,376,376,376,376,376,376,376,376,376,376,376,376,376,376,376,376,376,376,376,376,376,376,376,376,376,376,376,376,376 0.8516629995191018,0.8567572326900295,0.8595506485220054,0.9934969083356942,0.9856810429502918,0.9849110135816994,1.0,0.8303642094704436,0.7969774066210383,0.7875457771006519,0.7740939703318058,0.7793294452693664,0.7771356684645921,0.7723637201658322,0.7823894787554556,0.7779470906309959,0.7653051421763366,0.7620141175600487,0.9373965076779591,0.7405391934106932,0.7374253257798339,0.7394503440936919,0.7290334396316206,0.7254086684464592,0.7216923304755876,0.7209369269057632,0.7153273523531014,0.7422449808065539,0.6939110395270599,0.7002824217069401,0.6899492444307131,0.7139190970177623,0.8616060634885652,0.689972099140142,0.6890161917846661,0.6893562276134105,0.6721756580013013,0.6734041888164142,0.6811258739894976,0.658765874054881,0.6683305339255677,0.657686263628149,0.6573787980906416,0.6589381750165573,0.6038811851111943,0.6029404155998511,0.5926932995869613,0.5825325449988688,0.5777230812141315,0.5807855563061685,0.5445809170304221,0.519839943988517 1.0,0.7807144775085636,0.7733275664036001,0.7369708827382343,0.7298061697989248,0.6701635451663178,0.5506185888326998,0.5285702072948746,0.5285702072948746,0.5285702072948746,0.5082871285998262,0.3542867124505531 InChI=1S/C14H14N2/c1-3-16-13-7-5-4-6-11(13)12-8-9-15-10(2)14(12)16/h4-9H,3H2,1-2H3,InChI=1S/C14H14N2/c1-2-7-13-11(4-1)5-3-6-12(13)10-14-15-8-9-16-14/h1-7H,8-10H2,(H,15,16),InChI=1S/C14H14N2/c1-2-4-13-11(3-1)7-10-16-14(13)12-5-8-15-9-6-12/h1-6,8-9,14,16H,7,10H2,InChI=1S/C14H14N2/c1-9-14(2,3)11-7-6-10-5-4-8-15-12(10)13(11)16-9/h4-8H,1-3H3,InChI=1S/C14H14N2/c1-11-10-15-12(2)14(16-11)9-8-13-6-4-3-5-7-13/h3-10H,1-2H3,InChI=1S/C11H17NO3/c1-9(2)10(3)4-5-11(9,8(13)14)6-7(10)12-15/h15H,4-6H2,1-3H3,(H,13,14)/p-1,InChI=1S/C14H14N2/c15-13-9-8-12(14(16)10-13)7-6-11-4-2-1-3-5-11/h1-10H,15-16H2,InChI=1S/C14H14N2/c15-13-9-6-11(7-10-13)5-8-12-3-1-2-4-14(12)16/h1-10H,15-16H2,InChI=1S/C14H14N2/c15-13-8-6-11(7-9-13)4-5-12-2-1-3-14(16)10-12/h1-10H,15-16H2,InChI=1S/C14H14N2/c15-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)16/h1-10H,15-16H2,InChI=1S/C14H14N2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h1-10H,15-16H2,InChI=1S/C14H14N2/c15-13-7-3-11(4-8-13)1-2-12-5-9-14(16)10-6-12/h1-10H,15-16H2 210.115698448,210.115698448,210.115698448,210.115698448,210.115698448,210.11356695191,210.115698448,210.115698448,210.115698448,210.115698448,210.115698448,210.115698448 CNP0105090,CNP0260328,CNP0219663,CNP0365278,CNP0227191,CNP0046260,CNP0253120,CNP0047352,CNP0048213,CNP0059956,CNP0066496,CNP0116126 C14H14N2,C14H14N2,C14H14N2,C14H14N2,C14H14N2,C11H16NO3-,C14H14N2,C14H14N2,C14H14N2,C14H14N2,C14H14N2,C14H14N2 nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan N=1C=CC=2C=3C=CC=CC3N(C2C1C)CC,N1=C(NCC1)CC2=CC=CC=3C=CC=CC32,N=1C=CC(=CC1)C2NCCC=3C=CC=CC32,N1=CC=CC=2C=CC3=C(N=C(C)C3(C)C)C12,N=1C=C(N=C(C=CC=2C=CC=CC2)C1C)C,O=C([O-])C12CC(=NO)C(C)(CC1)C2(C)C,NC1=CC=C(C=CC=2C=CC=CC2)C(N)=C1,NC1=CC=C(C=C1)C=CC=2C=CC=CC2N,NC1=CC=C(C=C1)C=CC=2C=CC=C(N)C2,NC=1C=CC=CC1C=CC=2C=CC=CC2N,NC(C=1C=CC=CC1)=C(N)C=2C=CC=CC2,NC1=CC=C(C=C1)C=CC2=CC=C(N)C=C2 475,475,475,475,475,475,475,475,475,475,475,475 1.0,0.8919808551181784,0.8804363723236714,0.8630589587030107,0.8552832154212459,0.8354396250909034,0.7576835527842846,0.7458491325276436,0.7462247765637774,0.7453236753616196,0.7353773077015499,0.6531100546241204 1.0,0.9717854928060542,0.9501803658150284,0.8174831699604755,0.7648812667489082,0.7296769585520174,0.6784464025718078,0.6784464025718078,0.4292546489064532,0.3666983920860419,0.352872001031333 InChI=1S/C18H31NO3/c1-4-5-6-7-8-9-10-11-12-13-15(20)16-17(21)14(2)19(3)18(16)22/h14,20H,4-13H2,1-3H3,InChI=1S/C18H31NO3/c1-5-6-7-8-9-10-11-12-13-14-18(22-17(4)21)15(2)19-16(3)20/h10-13,15,18H,5-9,14H2,1-4H3,(H,19,20),InChI=1S/C18H31NO3/c1-4-5-6-9-12-16(20)13-10-7-8-11-14-17(21)19-15-18(2,3)22/h7-8,11,14,22H,4-6,9-10,12-13,15H2,1-3H3,(H,19,21),InChI=1S/C18H31NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-17(20)19-16-14-15-22-18(16)21/h7-8,16H,2-6,9-15H2,1H3,(H,19,20),InChI=1S/C18H31NO3/c1-5-6-7-8-9-10-11-12-13-14-18(22-17(4)21)15(2)19-16(3)20/h5,12-13,15,18H,1,6-11,14H2,2-4H3,(H,19,20),InChI=1S/C18H31NO3/c1-14(2)7-8-18(10-12-22-17(3,4)13-18)9-11-19-15(20)5-6-16(19)21/h14H,5-13H2,1-4H3,InChI=1S/C18H31NO3/c1-15-18(22)13-12-16(19-15)9-5-2-3-6-10-17(21)11-7-4-8-14-20/h12-13,17,20-22H,2-11,14H2,1H3,InChI=1S/C18H31NO3/c1-15-18(22)13-12-16(19-15)9-5-3-2-4-6-10-17(21)11-7-8-14-20/h12-13,17,20-22H,2-11,14H2,1H3,InChI=1S/C18H31NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-17(20)19-16-14-15-22-18(16)21/h5-6,16H,2-4,7-15H2,1H3,(H,19,20),InChI=1S/C18H31NO3/c1-13-9-17(3)10-14(2)18(13,12-22-17)11-21-16(20)19-15-7-5-4-6-8-15/h13-15H,4-12H2,1-3H3,(H,19,20),InChI=1S/C21H29N2/c1-22-19(14-12-18-7-5-6-8-21(18)22)13-9-17-10-15-20(16-11-17)23(2,3)4/h5-8,10-11,15-16,19H,9,12-14H2,1-4H3/q+1 309.230393852,309.230393852,309.230393852,309.230393852,309.230393852,309.230393852,309.230393852,309.230393852,309.230393852,309.230393852,309.23252534809 CNP0102999,CNP0256586,CNP0239701,CNP0300101,CNP0018826,CNP0361168,CNP0129718,CNP0364807,CNP0195844,CNP0290771,CNP0170142 C18H31NO3,C18H31NO3,C18H31NO3,C18H31NO3,C18H31NO3,C18H31NO3,C18H31NO3,C18H31NO3,C18H31NO3,C18H31NO3,C21H29N2+ nan,nan,nan,nan,nan,Oxanes,Pyridines and derivatives,nan,nan,nan,nan O=C1C(C(=O)C(N1C)C)=C(O)CCCCCCCCCCC,O=C(OC(CC=CC=CCCCCCC)C(NC(=O)C)C)C,O=C(C=CC=CCCC(=O)CCCCCC)NCC(O)(C)C,O=C(NC1C(=O)OCC1)CCCCCC=CCCCCCC,O=C(OC(CC=CCCCCCCC=C)C(NC(=O)C)C)C,O=C1N(C(=O)CC1)CCC2(CCOC(C)(C)C2)CCC(C)C,OC1=CC=C(N=C1C)CCCCCCC(O)CCCCCO,OC1=CC=C(N=C1C)CCCCCCCC(O)CCCCO,O=C(NC1C(=O)OCC1)CCCCCCCC=CCCCC,O=C(OCC12COC(C)(CC1C)CC2C)NC3CCCCC3,C=1C=CC2=C(C1)N(C)C(CCC3=CC=C(C=C3)[N+](C)(C)C)CC2 1100,1100,1100,1100,1100,1100,1100,1100,1100,1100,1100 0.9197786859116475,0.9988037445670426,0.8584182600649211,0.8082671779628792,0.9563675114429236,1.0,0.6624864123618734,0.6625516534984924,0.5835673535298997,0.5149907426326384,0.49136767984496266 1.0,0.2863235687481449,0.0245163754131989 InChI=1S/C10H15NO2S/c1-7(2)10(12)13-5-4-9-8(3)14-6-11-9/h6-7H,4-5H2,1-3H3,InChI=1S/C10H15NO2S/c1-3-4-10(12)13-6-5-9-8(2)11-7-14-9/h7H,3-6H2,1-2H3,InChI=1S/C10H15NO2S/c1-2-3-9-11-14(12,13)10-7-5-4-6-8-10/h4-8,11H,2-3,9H2,1H3 213.08234972,213.08234972,213.08234972 CNP0249585,CNP0421538,CNP0249531 C10H15NO2S,C10H15NO2S,C10H15NO2S nan,nan,nan O=C(OCCC=1N=CSC1C)C(C)C,O=C(OCCC=1SC=NC1C)CCC,O=S(=O)(NCCCC)C=1C=CC=CC1 295,295,295 1.0,0.9994571609735587,0.9992500443051872 1.0 InChI=1S/C17H37NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17(19)16-18/h17,19H,2-16,18H2,1H3 271.287514804 CNP0275256 C17H37NO Organonitrogen compounds OC(CN)CCCCCCCCCCCCCCC 960 1.0 1.0,0.9688829332037614,0.6952696686013851,0.6150004944506614,0.5998355554623053,0.551861295816664,0.5154930336444633,0.4794886854070215,0.4712636118280982,0.2150248151423061,0.0532909159629975 InChI=1S/C12H14N2O3/c15-11(16)7-14-12(17)10-5-8-3-1-2-4-9(8)6-13-10/h1-4,10,13H,5-7H2,(H,14,17)(H,15,16),InChI=1S/C12H14N2O3/c15-7-10-12(17)13-9(11(16)14-10)6-8-4-2-1-3-5-8/h1-5,9-10,15H,6-7H2,(H,13,17)(H,14,16),InChI=1S/C12H14N2O3/c1-2-17-12-13-10-6-4-3-5-9(10)11(16)14(12)7-8-15/h3-6,15H,2,7-8H2,1H3,InChI=1S/C12H14N2O3/c1-7-11(16)14-10(12(17)13-7)6-8-2-4-9(15)5-3-8/h2-5,7,10,15H,6H2,1H3,(H,13,17)(H,14,16),InChI=1S/C12H14N2O3/c1-17-8-2-3-11-9(5-8)7(6-14-11)4-10(13)12(15)16/h2-3,5-6,10,14H,4,13H2,1H3,(H,15,16),InChI=1S/C12H14N2O3/c1-17-7-2-3-10-9(6-7)8(4-5-13)11(14-10)12(15)16/h2-3,6,14H,4-5,13H2,1H3,(H,15,16),InChI=1S/C12H14N2O3/c1-2-7-12(8-5-3-4-6-8)9(15)13-11(17)14-10(12)16/h2-3,5,8H,1,4,6-7H2,(H2,13,14,15,16,17),InChI=1S/C12H14N2O3/c1-8(15)13-7-6-12(17)9-4-2-3-5-10(9)14-11(12)16/h2-5,17H,6-7H2,1H3,(H,13,15)(H,14,16),InChI=1S/C12H14N2O3/c15-9-7-14(5-6-16-8-9)12-13-10-3-1-2-4-11(10)17-12/h1-4,9,15H,5-8H2,InChI=1S/C9H18N2O3S/c1-9(2,3)8(14)11-5-15-4-6(10)7(12)13/h6H,4-5,10H2,1-3H3,(H,11,14)(H,12,13),InChI=1S/C10H19O4P/c1-9(2)5-4-6-10(3)7-8-14-15(11,12)13/h5,7H,4,6,8H2,1-3H3,(H2,11,12,13) 234.100442308,234.100442308,234.100442308,234.100442308,234.100442308,234.100442308,234.100442308,234.100442308,234.100442308,234.103813436,234.102095718 CNP0388942,CNP0365616,CNP0063334,CNP0302742,CNP0002348,CNP0263852,CNP0367180,CNP0433000,CNP0009362,CNP0325814,CNP0419716 C12H14N2O3,C12H14N2O3,C12H14N2O3,C12H14N2O3,C12H14N2O3,C12H14N2O3,C12H14N2O3,C12H14N2O3,C12H14N2O3,C9H18N2O3S,C10H19O4P nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan O=C(O)CNC(=O)C1NCC=2C=CC=CC2C1,O=C1NC(C(=O)NC1CO)CC=2C=CC=CC2,O=C1C=2C=CC=CC2N=C(OCC)N1CCO,O=C1NC(C(=O)NC1C)CC2=CC=C(O)C=C2,O=C(O)C(N)CC1=CNC=2C=CC(OC)=CC21,O=C(O)C=1NC=2C=CC(OC)=CC2C1CCN,O=C1NC(=O)C(C(=O)N1)(CC=C)C2C=CCC2,O=C(NCCC1(O)C(=O)NC=2C=CC=CC21)C,OC1COCCN(C2=NC=3C=CC=CC3O2)C1,O=C(O)C(N)CSCNC(=O)C(C)(C)C,O=P(O)(O)OCC=C(C)CCC=C(C)C 255,255,255,255,255,255,255,255,255,255,255 0.9389881632264128,1.0,0.7435974345868053,0.8007003891323229,0.7605862124028727,0.7204491147712502,0.6389628191684584,0.6485937283299393,0.6183463722525646,0.46915469054373576,0.3747783336031756 1.0,0.998811139716055,0.9851094573069804,0.6037185574755177,0.5779661783278742,0.5779661783278742,0.5721602143814886 InChI=1S/C28H48/c1-19(2)20(3)10-11-21(4)24-14-15-25-23-13-12-22-9-7-8-17-27(22,5)26(23)16-18-28(24,25)6/h7-8,19-26H,9-18H2,1-6H3,InChI=1S/C28H48/c1-19(2)20(3)10-11-21(4)24-14-17-28(22(24)5)18-15-25-26(28)13-12-23-9-7-8-16-27(23,25)6/h19-21,23,25-26H,7-18H2,1-6H3,InChI=1S/C28H48/c1-19(2)9-7-10-20(3)24-14-15-25-22-12-13-23-21(4)11-8-17-27(23,5)26(22)16-18-28(24,25)6/h8,11,19-26H,7,9-10,12-18H2,1-6H3,InChI=1S/C28H48/c1-7-19-9-10-21-20(19)13-17-27(5)22(21)11-12-24-26(4)16-8-15-25(2,3)23(26)14-18-28(24,27)6/h19-24H,7-18H2,1-6H3,InChI=1S/C28H48/c1-7-19-10-11-23-24-13-12-22-20-9-8-15-25(2,3)21(20)14-16-27(22,5)28(24,6)18-17-26(19,23)4/h19-24H,7-18H2,1-6H3,InChI=1S/C28H48/c1-7-19-12-16-26(4)21(19)13-18-28(6)24(26)11-10-23-20-9-8-15-25(2,3)22(20)14-17-27(23,28)5/h19-24H,7-18H2,1-6H3,InChI=1S/C28H48/c1-19-8-7-14-26(4)22(19)13-17-28(6)24(26)10-9-23-21-18-25(2,3)15-11-20(21)12-16-27(23,28)5/h19-24H,7-18H2,1-6H3 384.375601536,384.375601536,384.375601536,384.375601536,384.375601536,384.375601536,384.375601536 CNP0342960,CNP0263831,CNP0235760,CNP0220263,CNP0221851,CNP0401401,CNP0293414 C28H48,C28H48,C28H48,C28H48,C28H48,C28H48,C28H48 nan,nan,nan,nan,nan,nan,nan C1=CCC2(C)C(C1)CCC3C4CCC(C(C)CCC(C)C(C)C)C4(C)CCC32,C1(=C(CCC12CCC3C2CCC4CCCCC43C)C(C)CCC(C)C(C)C)C,C1=CC(C)C2CCC3C4CCC(C(C)CCCC(C)C)C4(C)CCC3C2(C)C1,CCC1CCC2C1CCC3(C)C2CCC4C5(C)CCCC(C)(C)C5CCC43C,CCC1CCC2C3CCC4C5CCCC(C)(C)C5CCC4(C)C3(C)CCC12C,CCC1CCC2(C)C1CCC3(C)C2CCC4C5CCCC(C)(C)C5CCC43C,CC1CCCC2(C)C1CCC3(C)C2CCC4C5CC(C)(C)CCC5CCC43C 1155,1155,1155,1155,1155,1155,1155 1.0,0.9993876183468059,0.9926549365972759,0.8027406470687356,0.790037761652806,0.790037761652806,0.787001904943477 1.0 InChI=1S/C24H26O7/c1-7-13(3)22(26)30-20-18-16(11-9-15-10-12-17(25)29-19(15)18)28-21(20)24(5,6)31-23(27)14(4)8-2/h7-12,20-21H,1-6H3/b13-7-,14-8-/t20-,21+/m1/s1 CCMSLIB00004696257 Coumarins and derivatives C/C=C(/C)C(=O)O[C@@H]1c2c(ccc3ccc(=O)oc23)O[C@@H]1C(C)(C)OC(=O)/C(C)=C\C 1342 1.0 1.0,0.9989078848448572,0.8693546063871094,0.8416121800210377,0.8047552232500705 InChI=1S/C15H29NO/c1-3-5-7-8-9-11-13-16-14-15(17)12-10-6-4-2/h7-9,11,15-17H,3-6,10,12-14H2,1-2H3,InChI=1S/C15H29NO/c1-2-3-6-14-10-11-15-8-4-7-13(16(14)15)9-5-12-17/h13-15,17H,2-12H2,1H3,InChI=1S/C15H29NO/c1-12-8-9-15-11-10-14(16(12)15)7-5-3-4-6-13(2)17/h12-15,17H,3-11H2,1-2H3,InChI=1S/C15H29NO/c1-2-6-13-8-5-9-15-11-10-14(16(13)15)7-3-4-12-17/h13-15,17H,2-12H2,1H3,InChI=1S/C15H29NO/c17-16-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-15/h17H,1-14H2 239.224914548,239.224914548,239.224914548,239.224914548,239.224914548 CNP0283675,CNP0163121,CNP0094346,CNP0183266,CNP0236947 C15H29NO,C15H29NO,C15H29NO,C15H29NO,C15H29NO nan,nan,nan,nan,nan OC(CNCC=CC=CCCC)CCCCC,OCCCC1N2C(CCCC)CCC2CCC1,OC(C)CCCCCC1N2C(C)CCC2CC1,OCCCCC1N2C(CCC)CCCC2CC1,ON=C1CCCCCCCCCCCCCC1 922,922,922,922,922 0.9899913827115009,1.0,0.9400420165934404,0.921448909066616,0.8792828025603047 1.0 InChI=1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24) CCMSLIB00000077206 Carboxylic acids and derivatives CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(=O)[O-] 921 1.0 1.0,1.0,0.9019322222567228,0.8757148013374617,0.7759714859932819,0.2549065273135182,0.2549065273135182,0.249318246308474 InChI=1S/C14H29NO/c1-12(2)5-6-14(7-9-15)8-10-16-13(3,4)11-14/h12H,5-11,15H2,1-4H3,InChI=1S/C14H29NO/c1-4-5-6-7-14(8-10-15)9-11-16-13(2,3)12-14/h4-12,15H2,1-3H3,InChI=1S/C14H29NO/c1-3-4-5-6-7-8-9-10-11-12-14(16)13(2)15/h10-11,13-14,16H,3-9,12,15H2,1-2H3,InChI=1S/C14H29NO/c1-3-4-5-6-7-8-9-10-11-12-14(16)13(2)15/h4-5,13-14,16H,3,6-12,15H2,1-2H3,InChI=1S/C14H29NO/c1-3-4-5-6-7-8-9-10-11-12-14(16)13(2)15/h3,13-14,16H,1,4-12,15H2,2H3,InChI=1S/C14H29NO/c1-3-5-6-7-8-9-10-11-12-13-14(16)15-4-2/h3-13H2,1-2H3,(H,15,16),InChI=1S/C14H29NO/c1-4-5-6-7-8-9-10-11-14(16)15-12-13(2)3/h13H,4-12H2,1-3H3,(H,15,16),InChI=1S/C14H29NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h2-13H2,1H3,(H2,15,16) 227.224914548,227.224914548,227.224914548,227.224914548,227.224914548,227.224914548,227.224914548,227.224914548 CNP0331642,CNP0401968,CNP0214968,CNP0203668,CNP0268996,CNP0001305,CNP0308804,CNP0178369 C14H29NO,C14H29NO,C14H29NO,C14H29NO,C14H29NO,C14H29NO,C14H29NO,C14H29NO nan,nan,nan,nan,nan,nan,nan,nan O1CCC(CCN)(CCC(C)C)CC1(C)C,O1CCC(CCN)(CCCCC)CC1(C)C,OC(CC=CCCCCCCCC)C(N)C,OC(CCCCCCCC=CCC)C(N)C,OC(CCCCCCCCCC=C)C(N)C,O=C(NCC)CCCCCCCCCCC,O=C(NCC(C)C)CCCCCCCCC,O=C(N)CCCCCCCCCCCCC 1161,1161,1161,1161,1161,1161,1161,1161 1.0,1.0,0.8717867478795609,0.9622673104478079,0.9585531894786761,0.5871019975005567,0.5873308289052828,0.6351175216027822 1.0,0.980562027870434,0.9794977956973694,0.9757703943891468,0.974037833056652,0.9000383300202661,0.8952756706938815,0.8407951536470674,0.825467920831709,0.8185653571913111,0.8185653571913111,0.8185653571913111,0.7780856126909168,0.7714504062934352,0.7615277779091882,0.7587803694490811,0.7578901712209316,0.7537809545510356,0.7537809545510356,0.711973245440519,0.6376593580625012,0.6356104761056631,0.6345360441146775,0.4807556648759064,0.326216809340022,0.2830877685104962,0.231020713236083,0.1908776949693902,0.1589935641218343,0.1285912358762525,0.1041620233032525,0.0957180501974,0.0856161463633768,0.0779217872689686,0.0591007734807625,0.0485425745486355,0.0195826896999383 InChI=1S/C30H40N4O4/c1-19(2)25-29(37)33(5)24(18-22-15-11-8-12-16-22)28(36)32-26(20(3)4)30(38)34(6)23(27(35)31-25)17-21-13-9-7-10-14-21/h7-16,19-20,23-26H,17-18H2,1-6H3,(H,31,35)(H,32,36),InChI=1S/C30H40N4O4/c1-19(2)17-25-28(35)32-16-15-21-11-13-23(14-12-21)38-27(20(3)4)26(30(37)33-25)34-29(36)24(31-5)18-22-9-7-6-8-10-22/h6-16,19-20,24-27,31H,17-18H2,1-5H3,(H,32,35)(H,33,37)(H,34,36),InChI=1S/C30H40N4O4/c1-6-20(4)25-29(36)32-17-16-21-12-14-23(15-13-21)38-27(19(2)3)26(30(37)33-25)34-28(35)24(31-5)18-22-10-8-7-9-11-22/h7-17,19-20,24-27,31H,6,18H2,1-5H3,(H,32,36)(H,33,37)(H,34,35),InChI=1S/C30H40N4O4/c1-6-20(4)25(31-5)29(36)34-26-27(22-10-8-7-9-11-22)38-23-14-12-21(13-15-23)16-17-32-28(35)24(18-19(2)3)33-30(26)37/h7-17,19-20,24-27,31H,6,18H2,1-5H3,(H,32,35)(H,33,37)(H,34,36),InChI=1S/C30H40N4O4/c1-19(2)18-24-28(35)31-17-16-21-12-14-23(15-13-21)38-27(22-10-8-7-9-11-22)25(29(36)32-24)33-30(37)26(20(3)4)34(5)6/h7-17,19-20,24-27H,18H2,1-6H3,(H,31,35)(H,32,36)(H,33,37),InChI=1S/C29H44O8/c1-16-25(32)22(30)13-24(36-16)37-18-4-8-26(2)20-5-9-27(3)19(17-12-23(31)35-15-17)7-11-29(27,34)21(20)6-10-28(26,33)14-18/h12,16,18-22,24-25,30,32-34H,4-11,13-15H2,1-3H3,InChI=1S/C29H44O8/c1-18-16-17-24(34-5)23(33-4)15-11-10-14-22(21-12-8-7-9-13-21)36-28(31)20(3)29(32)27(35-6)25(30)19(2)26(18)37-29/h7-9,12-13,16-20,22-27,30,32H,10-11,14-15H2,1-6H3,InChI=1S/C29H44O8/c1-15-26(33)22(30)13-25(36-15)37-18-11-17-4-5-21-20(28(17,3)23(31)12-18)6-8-27(2)19(7-9-29(21,27)34)16-10-24(32)35-14-16/h10,15,17-23,25-26,30-31,33-34H,4-9,11-14H2,1-3H3,InChI=1S/C30H40N4O4/c1-7-20(4)26(34(5)6)30(37)33-25-27(22-11-9-8-10-12-22)38-23-15-13-21(14-16-23)17-18-31-28(35)24(19(2)3)32-29(25)36/h8-20,24-27H,7H2,1-6H3,(H,31,35)(H,32,36)(H,33,37),InChI=1S/C29H44O8/c1-15-10-21(30)25(33)26(36-15)37-18-6-8-27(2)17(12-18)4-5-20-24(27)22(31)13-28(3)19(7-9-29(20,28)34)16-11-23(32)35-14-16/h11,15,17-22,24-26,30-31,33-34H,4-10,12-14H2,1-3H3,InChI=1S/C29H44O8/c1-15-26(33)21(30)12-24(36-15)37-18-6-8-27(2)17(11-18)4-5-20-19(27)7-9-28(3)25(16-10-23(32)35-14-16)22(31)13-29(20,28)34/h10,15,17-22,24-26,30-31,33-34H,4-9,11-14H2,1-3H3,InChI=1S/C29H44O8/c1-15-26(33)22(30)13-25(36-15)37-18-6-8-27(2)17(11-18)4-5-20-21(27)12-23(31)28(3)19(7-9-29(20,28)34)16-10-24(32)35-14-16/h10,15,17-23,25-26,30-31,33-34H,4-9,11-14H2,1-3H3,InChI=1S/C29H44O8/c1-15-23(31)24(32)25(33)26(36-15)37-18-6-9-27(2)17(13-18)4-5-21-20(27)7-10-28(3)19(8-11-29(21,28)34)16-12-22(30)35-14-16/h12,15,17-21,23-26,31-34H,4-11,13-14H2,1-3H3,InChI=1S/C29H44O8/c1-14-24(32)25(33)26(34)27(36-14)37-17-8-9-28(2)16(11-17)4-5-18-20-7-6-19(15-10-22(31)35-13-15)29(20,3)12-21(30)23(18)28/h10,14,16-21,23-27,30,32-34H,4-9,11-13H2,1-3H3,InChI=1S/C29H44O8/c1-15-16(7-10-30)11-24(37-25(15)34)28(4,35)23-6-9-29(36)18-12-20(31)19-13-21(32)22(33)14-26(19,2)17(18)5-8-27(23,29)3/h12,15-17,19,21-24,30,32-33,35-36H,5-11,13-14H2,1-4H3,InChI=1S/C29H44O8/c1-14-16(15(2)30)10-24(37-25(14)34)28(5,35)23-7-9-29(36)18-11-20(31)19-12-21(32)22(33)13-26(19,3)17(18)6-8-27(23,29)4/h11,14-17,19,21-24,30,32-33,35-36H,6-10,12-13H2,1-5H3,InChI=1S/C29H44O8/c1-6-15-14(2)25(34)37-23(15)24(33)28(5,35)22-8-10-29(36)17-11-19(30)18-12-20(31)21(32)13-26(18,3)16(17)7-9-27(22,29)4/h11,14-16,18,20-24,31-33,35-36H,6-10,12-13H2,1-5H3,InChI=1S/C29H44O8/c1-14-16(15(2)37-25(14)34)10-24(33)28(5,35)23-7-9-29(36)18-11-20(30)19-12-21(31)22(32)13-26(19,3)17(18)6-8-27(23,29)4/h11,14-17,19,21-24,31-33,35-36H,6-10,12-13H2,1-5H3,InChI=1S/C29H44O8/c1-15-16(7-10-37-25(15)34)11-24(33)28(4,35)23-6-9-29(36)18-12-20(30)19-13-21(31)22(32)14-26(19,2)17(18)5-8-27(23,29)3/h12,15-17,19,21-24,31-33,35-36H,5-11,13-14H2,1-4H3,InChI=1S/C29H44O8/c1-13-9-21(36-25(33)14(13)2)28(5,34)23-18(30)11-17-15-10-22-29(37-22)24(32)19(35-6)12-20(31)27(29,4)16(15)7-8-26(17,23)3/h13-19,21-24,30,32,34H,7-12H2,1-6H3,InChI=1S/C29H44O8/c1-10-17(3)26(33)37-23-15-29(16-35-19(5)30)21(12-13-28(9,34)11-2)18(4)22(32)14-24(29)27(7,8)25(23)36-20(6)31/h10-11,22-25,32,34H,2,12-16H2,1,3-9H3,InChI=1S/C29H44O8/c1-10-17(3)26(33)37-23-15-29(16-35-19(5)30)21(12-13-28(9,34)11-2)18(4)22(32)14-24(29)27(7,8)25(23)36-20(6)31/h10-11,21-25,32,34H,2,4,12-16H2,1,3,5-9H3,InChI=1S/C29H44O8/c1-16(2)6-7-20(30)26(5,33)19-9-11-28(35)18-12-21(31)29(36)13-22-27(34,14-23(32)37-22)15-25(29,4)17(18)8-10-24(19,28)3/h12,16-17,19-20,22,30,33-36H,6-11,13-15H2,1-5H3,InChI=1S/C29H44O8/c1-14-12-22(37-27(34)15(2)17(4)30)25-26(36-19(6)32)24-16(3)21(35-18(5)31)10-11-29(24,9)13-20(33)23(14)28(25,7)8/h15,17,20-22,24-26,30,33H,3,10-13H2,1-2,4-9H3,InChI=1S/C29H44O8/c1-15(2)19(30)12-22(32)27(5,34)21-7-9-29(36)17-10-20(31)18-11-23-28(35,13-24(33)37-23)14-25(18,3)16(17)6-8-26(21,29)4/h10,15-16,18-19,21-23,30,32,34-36H,6-9,11-14H2,1-5H3,InChI=1S/C29H40N6OS/c1-32(2)25-8-6-24(7-9-25)31-29(37)30-14-26-13-21-10-11-34(26)19-23(21)18-33-15-20-12-22(17-33)27-4-3-5-28(36)35(27)16-20/h3-9,20-23,26H,10-19H2,1-2H3,(H2,30,31,37),InChI=1S/C29H44O8/c1-24(2,33)9-8-21(31)27(5,34)20-7-11-29(36)17-12-19(30)18-13-22-28(35,14-23(32)37-22)15-25(18,3)16(17)6-10-26(20,29)4/h12,16,18,20-22,31,33-36H,6-11,13-15H2,1-5H3,InChI=1S/C29H44O8/c1-14-12-21(37-27(34)15(2)17(4)30)25-26(36-19(6)32)24-16(3)20(33)10-11-29(24,9)13-22(35-18(5)31)23(14)28(25,7)8/h15,17,20-22,24-26,30,33H,3,10-13H2,1-2,4-9H3,InChI=1S/C29H44O8/c1-11-21-13(3)22(30)15(5)25(34-21)16(6)23(31)14(4)24(32)17(7)29-20(10)28(33)19(9)26(35-29)18(8)27(12-2,36-28)37-29/h14,16-20,24,26,32-33H,11-12H2,1-10H3,InChI=1S/C29H44O8/c1-8-10-11-12-23(31)36-20-15-21-26(34-7)37-27(35-19(5)30)29(21)22(16-20)28(6,14-13-17(3)9-2)18(4)24(32)25(29)33/h9,13,15,18,20,22,24-27,32-33H,2,8,10-12,14,16H2,1,3-7H3,InChI=1S/C29H44O8/c1-16(2)13-21(33)34-15-29-12-9-20-27(5,6)10-8-11-28(20,7)25(29)24-23(35-17(3)31)22(19(29)14-30)26(37-24)36-18(4)32/h14,16,19-20,22-26H,8-13,15H2,1-7H3,InChI=1S/C29H44O8/c1-11-21(30)13(3)26-16(6)24(32)18(8)29(36-26)19(9)25(33)17(7)28(34,37-29)20(10)27-15(5)23(31)14(4)22(12-2)35-27/h13,16-20,25-26,33-34H,11-12H2,1-10H3,InChI=1S/C29H44O8/c1-11-21-13(3)22(30)15(5)26(36-21)16(6)23(31)14(4)24(32)18(8)28(34)37-27-17(7)25(33)19(9)29(35,12-2)20(27)10/h14,16-20,24,27,32,35H,11-12H2,1-10H3,InChI=1S/C29H44O8/c1-11-21(30)14(4)27(15(5)22(31)12-2)37-29(35)20(10)26(34)17(7)25(33)19(9)28-18(8)24(32)16(6)23(13-3)36-28/h14-15,17,19-20,26-27,34H,11-13H2,1-10H3,InChI=1S/C29H44O8/c1-17(30)35-16-29(34)13-9-22-27(5)11-7-10-26(3,4)21(27)8-12-28(22,6)23(29)15-20(32)19-14-24(33)37-25(19)36-18(2)31/h14,20-23,25,32,34H,7-13,15-16H2,1-6H3,InChI=1S/C29H44O8/c1-9-16(3)11-12-28(8)18(5)13-24(32)29-22(26(34-19(6)30)37-27(29)35-20(7)31)14-21(15-23(28)29)36-25(33)17(4)10-2/h9,11,17-18,21-24,26-27,32H,1,10,12-15H2,2-8H3,InChI=1S/C29H44O8/c1-16(30)34-22-14-19-18(24-36-25(35-17(2)31)29(22,37-24)15-23(32)33)8-9-21-27(19,5)13-10-20-26(3,4)11-7-12-28(20,21)6/h18-22,24-25H,7-15H2,1-6H3,(H,32,33) 520.30495576,520.30495576,520.30495576,520.30495576,520.30495576,520.303618368,520.3036183679999,520.3036183679999,520.30495576,520.3036183679999,520.303618368,520.3036183679999,520.3036183679999,520.3036183679999,520.303618368,520.303618368,520.303618368,520.303618368,520.303618368,520.3036183679999,520.3036183679999,520.303618368,520.3036183679999,520.303618368,520.3036183679999,520.2984309000001,520.3036183679999,520.303618368,520.303618368,520.303618368,520.303618368,520.303618368,520.303618368,520.303618368,520.303618368,520.3036183679999,520.303618368 CNP0079429,CNP0309547,CNP0329137,CNP0242349,CNP0157956,CNP0280723,CNP0191880,CNP0345948,CNP0153207,CNP0183956,CNP0196406,CNP0300375,CNP0245553,CNP0093700,CNP0230857,CNP0177684,CNP0148429,CNP0228493,CNP0325394,CNP0275075,CNP0180940,CNP0147212,CNP0433501,CNP0097863,CNP0434437,CNP0004114,CNP0430830,CNP0085005,CNP0241161,CNP0199153,CNP0436312,CNP0229131,CNP0260641,CNP0246034,CNP0135854,CNP0299697,CNP0138244 C30H40N4O4,C30H40N4O4,C30H40N4O4,C30H40N4O4,C30H40N4O4,C29H44O8,C29H44O8,C29H44O8,C30H40N4O4,C29H44O8,C29H44O8,C29H44O8,C29H44O8,C29H44O8,C29H44O8,C29H44O8,C29H44O8,C29H44O8,C29H44O8,C29H44O8,C29H44O8,C29H44O8,C29H44O8,C29H44O8,C29H44O8,C29H40N6OS,C29H44O8,C29H44O8,C29H44O8,C29H44O8,C29H44O8,C29H44O8,C29H44O8,C29H44O8,C29H44O8,C29H44O8,C29H44O8 nan,nan,nan,nan,nan,Steroids and steroid derivatives,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,Pyrans,nan,nan,nan 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569,569,569,569,569,569,569,569,569,569,569,569,569,569,569,569,569,569,569,569,569,569,569,569,569,569,569,569,569,569,569,569,569,569,569,569,569 1.0,0.9223014647975809,0.9217547194713248,0.9268711834278139,0.9251996645044802,0.8502351220262946,0.8637661563719885,0.8197991601991771,0.8491363228775232,0.808230580278797,0.8091399819368494,0.808334002785285,0.7875823664419632,0.7838945273480121,0.7777421201320249,0.776931680760567,0.7768183868658225,0.773558738665109,0.772436252850526,0.7501708426118068,0.7183874683896122,0.7141489337982846,0.7156489987156898,0.6386943974058282,0.5559368987088645,0.5550925792018565,0.5070302579025334,0.49040595450309893,0.47522144224795265,0.45804671204339825,0.43922081609558583,0.4433350672545292,0.4376270338144641,0.4330029054624803,0.4170926747422824,0.4111637537748055,0.39527218626330507 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(2)15-21(27(36)37)29-24(33)22-13-8-14-31(22)26(35)23(16-18-9-4-3-5-10-18)32-25(34)19-11-6-7-12-20(19)30-28(32)38/h3-7,9-12,17,21-23H,8,13-16H2,1-2H3,(H,29,33)(H,30,38)(H,36,37),InChI=1S/C28H32N4O6/c1-3-17(2)23(27(36)37)30-24(33)21-14-9-15-31(21)26(35)22(16-18-10-5-4-6-11-18)32-25(34)19-12-7-8-13-20(19)29-28(32)38/h4-8,10-13,17,21-23H,3,9,14-16H2,1-2H3,(H,29,38)(H,30,33)(H,36,37),InChI=1S/C27H36O10/c1-34-25-18-12-15(5-3-4-6-16(29)9-7-14-8-10-19(30)17(18)11-14)24(26(25)35-2)37-27-23(33)22(32)21(31)20(13-28)36-27/h8,10-12,16,20-23,27-33H,3-7,9,13H2,1-2H3,InChI=1S/C27H36O10/c1-23(2,33)15-9-17(30)26(5)19(25(15,4)16(29)10-18(31)34-6)14(28)11-24(3)20(13-7-8-35-12-13)36-22(32)21-27(24,26)37-21/h7-8,12,14-16,19-21,28-29,33H,9-11H2,1-6H3,InChI=1S/C33H32N2O4/c1-19(2)17-21-9-11-22(12-10-21)31(37)29-30(20(3)36)35-27-15-14-24(39-4)18-23(27)13-16-28(35)33(29)25-7-5-6-8-26(25)34-32(33)38/h5-16,18-19,28-30H,17H2,1-4H3,(H,34,38),InChI=1S/C27H36O10/c1-14-8-10-20(34-16(3)28)26(6)21(35-17(4)29)11-9-19(13-33-7)12-22-27(32,15(2)25(31)37-22)24(23(14)26)36-18(5)30/h9,11-12,15,20-24,32H,1,8,10,13H2,2-7H3,InChI=1S/C28H32N4O6/c1-17(2)23(26(35)31-14-12-19(13-15-31)27(36)37)30-24(33)22(16-18-8-4-3-5-9-18)32-25(34)20-10-6-7-11-21(20)29-28(32)38/h3-11,17,19,22-23H,12-16H2,1-2H3,(H,29,38)(H,30,33)(H,36,37),InChI=1S/C28H32N4O6/c1-17(2)15-21(26(35)31-14-8-13-22(31)27(36)37)29-24(33)23(16-18-9-4-3-5-10-18)32-25(34)19-11-6-7-12-20(19)30-28(32)38/h3-7,9-12,17,21-23H,8,13-16H2,1-2H3,(H,29,33)(H,30,38)(H,36,37),InChI=1S/C28H32N4O6/c1-3-17(2)23(26(35)31-15-9-14-21(31)27(36)37)30-24(33)22(16-18-10-5-4-6-11-18)32-25(34)19-12-7-8-13-20(19)29-28(32)38/h4-8,10-13,17,21-23H,3,9,14-16H2,1-2H3,(H,29,38)(H,30,33)(H,36,37),InChI=1S/C27H36O10/c1-11-16-15-10-26(2,3)5-6-27(11,4)17(15)18(30)22(16)36-24(34)23-20(32)19(31)21(33)25(37-23)35-14-8-12(28)7-13(29)9-14/h7-9,11,15-17,19-23,25,28-29,31-33H,5-6,10H2,1-4H3,InChI=1S/C30H36N2O4S/c1-29-14-13-25(34)30(2,18-33)24(29)16-23-27(32-28(37-23)19-9-5-4-6-10-19)21(29)15-26(35)31-17-20-11-7-8-12-22(20)36-3/h4-12,21,24-25,33-34H,13-18H2,1-3H3,(H,31,35),InChI=1S/C27H39NO7S/c1-13(2)8-18-23-16(5)15(4)10-17-9-14(3)6-7-19(29)24(32)21(36-12-20(30)25(33)34)11-22(31)27(17,23)26(35)28-18/h9-10,13,16-21,23,29-30H,6-8,11-12H2,1-5H3,(H,28,35)(H,33,34)/p-1,InChI=1S/C27H36O10/c1-14-10-11-22(31)20(3)13-23(32)21(4)24(33,15(2)12-28)19(36-18(30)16-8-6-5-7-9-16)25(20,34)27(21,35)26(22,37-23)17(14)29/h5-9,14-15,17,19,28-29,31-35H,10-13H2,1-4H3,InChI=1S/C27H36O10/c1-13(28)35-19-8-10-25(4,5)27(32)23(37-15(3)30)22(36-14(2)29)21-17(26(19,27)6)12-18-16(9-11-34-18)20(21)24(31)33-7/h9,11,17,19-23,32H,8,10,12H2,1-7H3 520.232184744,520.2321847439999,520.2321847439999,520.2321847439999,520.2321847439999,520.2321847439999,520.232184744,520.2308473519998,520.2376873680901,520.232184744,520.230847352,520.230847352,520.230847352,520.230847352,520.230847352,520.230847352,520.236207504,520.2308473519998,520.2321847439999,520.2321847439999,520.2272598679999,520.230847352,520.230847352,520.2308473519998,520.2321847439999,520.2321847439999,520.230847352,520.232184744,520.232184744,520.230847352,520.230847352,520.236207504,520.230847352,520.232184744,520.232184744,520.232184744,520.2308473519998,520.239578632,520.23744713591,520.230847352,520.230847352 CNP0351328,CNP0414451,CNP0150656,CNP0427415,CNP0413185,CNP0434089,CNP0349598,CNP0309371,CNP0313008,CNP0292926,CNP0168710,CNP0173180,CNP0155679,CNP0102463,CNP0177167,CNP0273159,CNP0371114,CNP0165949,CNP0290988,CNP0369546,CNP0074315,CNP0213515,CNP0282934,CNP0285177,CNP0133390,CNP0389296,CNP0347071,CNP0387916,CNP0389227,CNP0270972,CNP0077691,CNP0287750,CNP0198927,CNP0102961,CNP0187146,CNP0254977,CNP0234174,CNP0193438,CNP0036673,CNP0141131,CNP0262167 C28H32N4O6,C28H32N4O6,C28H32N4O6,C28H32N4O6,C28H32N4O6,C28H32N4O6,C28H32N4O6,C27H36O10,C28H34N5O3S+,C28H32N4O6,C27H36O10,C27H36O10,C27H36O10,C27H36O10,C27H36O10,C27H36O10,C33H32N2O4,C27H36O10,C28H32N4O6,C28H32N4O6,C28H34F2O7,C27H36O10,C27H36O10,C27H36O10,C28H32N4O6,C28H32N4O6,C27H36O10,C28H32N4O6,C28H32N4O6,C27H36O10,C27H36O10,C33H32N2O4,C27H36O10,C28H32N4O6,C28H32N4O6,C28H32N4O6,C27H36O10,C30H36N2O4S,C27H38NO7S-,C27H36O10,C27H36O10 nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Lupin alkaloids,nan,nan,nan,nan,nan,nan,Organooxygen compounds,Carboxylic acids and derivatives,Carboxylic acids and derivatives,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan 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C18H20O5,C18H20O5,C18H20O5,C18H20O5,C18H20O5,C18H20O5,C18H20O5,C13H21ClN4O3,C16H18N3O4-,C16H18N3O4-,C17H20N2O2S,C17H20N2O2S,C18H20O5,C18H20O5,C18H20O5,C18H20O5,C18H20O5,C11H19ClN7O2+,C18H20O5,C18H20O5,C18H20O5,C18H20O5,C18H20O5,C18H20O5,C18H20O5,C18H20O5,C18H20O5,C18H20O5,C17H20N2O2S,C14H16N6O3,C18H20O5,C17H20N2O2S,C18H20O5,C18H20O5,C18H20O5,C18H20O5,C18H20O5,C18H20O5,C18H20O5,C17H20N2O2S,C18H20O5,C18H20O5,C19H16N4O,C18H20O5,C18H20O5,C18H20O5,C18H20O5,C18H20O5,C19H16N4O,C17H20N2O2S,C18H20O5,C18H20O5,C17H20N2O2S,C18H20O5,C18H20O5,C18H20O5,C18H20O5,C19H16N4O,C18H20O5,C18H20O5,C18H20O5,C18H20O5,C18H20O5,C18H20O5,C19H16N4O,C19H16N4O,C18H20O5,C18H20O5,C18H20O5,C18H20O5,C18H20O5,C18H20O5,C18H20O5,C18H20O5,C19H16N4O,C18H20O5,C18H20O5,C17H20N2O2S,C18H20O5,C14H16N6O3,C18H20O5,C18H20O5,C18H20O5,C17H20N2O2S,C18H20O5,C18H20O5,C14H16N6O3,C18H20O5,C18H20O5,C16H18N3O4-,C19H16N4O,C18H20O5,C18H20O5,C18H20O5,C18H20O5,C18H20O5,C18H20O5,C18H20O5,C18H20O5,C18H20O5,C18H20O5,C18H20O5,C18H20O5,C18H20O5,C18H20O5,C17H20N2O2S,C18H20O5,C18H20O5,C18H20O5,C18H20O5,C18H20O5,C18H20O5,C18H20O5,C18H20O5,C18H20O5,C18H20O5,C18H20O5,C18H20O5,C18H20O5,C18H20O5,C18H20O5,C18H20O5,C18H20O5,C18H20O5,C18H20O5,C18H20O5,C18H20O5,C18H20O5,C13H20N2O7,C18H20O5,C18H20O5,C18H20O5,C18H20O5,C18H20O5,C18H20O5,C18H20O5,C18H20O5,C18H20O5,C18H20O5,C18H20O5,C18H20O5,C18H20O5,C18H20O5,C18H20O5,C18H20O5,C18H20O5,C18H20O5,C18H20O5,C18H20O5,C18H20O5,C18H20O5,C18H20O5,C18H20O5,C18H20O5,C18H20O5,C18H20O5,C19H16N4O nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Macrolides and analogues,Macrolides and analogues,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,Harmala alkaloids,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Benzene and substituted derivatives,nan,nan,nan,nan,nan,Benzothiazines,nan,Benzene and substituted derivatives,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Anthracenes,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Benzodioxoles,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Benzodioxoles,nan,nan,Carboxylic acids and derivatives,nan,nan,nan,nan,nan,nan,nan,Stilbenes,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Linear 1,3-diarylpropanoids,nan 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1.0 InChI=1S/C21H42N2O3/c1-4-5-6-7-8-9-10-11-12-13-14-16-20(24)22-17-15-18-23(2,3)19-21(25)26/h4-19H2,1-3H3,(H-,22,24,25,26)/p+1 CCMSLIB00005726170 Carboxylic acids and derivatives CCCCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O 1113 1.0 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CNP0345214,CNP0173002,CNP0256117,CNP0272634,CNP0141575,CNP0211064,CNP0292655,CNP0198507,CNP0402333,CNP0156981,CNP0196892,CNP0206065,CNP0309558,CNP0150048,CNP0264359,CNP0229202,CNP0215345,CNP0257496,CNP0296806,CNP0131867,CNP0186089,CNP0125519,CNP0271871,CNP0213230,CNP0194763,CNP0359973,CNP0298970,CNP0308017,CNP0279801,CNP0313512,CNP0296331,CNP0307079,CNP0059682,CNP0285705,CNP0305726,CNP0434081,CNP0390501,CNP0142342,CNP0151383,CNP0237247,CNP0278230,CNP0196477,CNP0285721,CNP0291023,CNP0190066,CNP0215364,CNP0152026,CNP0191663,CNP0213215,CNP0331199,CNP0144398,CNP0153371,CNP0018595,CNP0104138,CNP0124109,CNP0155303,CNP0224185,CNP0230123,CNP0307583,CNP0431034,CNP0001734,CNP0147369,CNP0297172,CNP0278457,CNP0142544,CNP0222208,CNP0244203,CNP0096180,CNP0234257,CNP0402242,CNP0080728,CNP0129575,CNP0137679,CNP0324719 C28H46O,C28H46O,C28H46O,C28H46O,C28H46O,C28H46O,C28H46O,C28H46O,C28H46O,C28H46O,C28H46O,C28H46O,C28H46O,C28H46O,C28H46O,C28H46O,C28H46O,C28H46O,C28H46O,C28H46O,C28H46O,C28H46O,C28H46O,C28H46O,C28H46O,C28H46O,C28H46O,C28H46O,C28H46O,C28H46O,C28H46O,C28H46O,C28H46O,C28H46O,C28H46O,C28H46O,C28H46O,C28H46O,C28H46O,C28H46O,C28H46O,C28H46O,C28H46O,C28H46O,C28H46O,C28H46O,C28H46O,C28H46O,C28H46O,C28H46O,C28H46O,C28H46O,C28H46O,C28H46O,C28H46O,C28H46O,C28H46O,C28H46O,C28H46O,C28H46O,C28H46O,C28H46O,C28H46O,C28H46O,C28H46O,C28H46O,C28H46O,C28H46O,C28H46O,C28H46O,C28H46O,C28H46O,C28H46O,C28H46O nan,nan,nan,Steroids and steroid derivatives,nan,nan,Steroids and steroid derivatives,nan,nan,nan,Steroids and steroid derivatives,nan,nan,nan,Steroids and steroid derivatives,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Steroids and steroid derivatives,nan,nan,nan,nan,nan,nan,nan,Steroids and steroid derivatives,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan 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CNP0306646,CNP0300645,CNP0017601,CNP0316997,CNP0403107,CNP0233198,CNP0139946,CNP0145869,CNP0407109,CNP0114795,CNP0396277,CNP0423822,CNP0308010,CNP0199089,CNP0188717,CNP0167581,CNP0111409,CNP0130362,CNP0178691,CNP0312260,CNP0123041,CNP0140238,CNP0129625,CNP0273065,CNP0343619,CNP0040895,CNP0145961,CNP0428810,CNP0361370,CNP0239507,CNP0351150,CNP0155444,CNP0207098,CNP0293084,CNP0028008,CNP0273182,CNP0215079,CNP0179349,CNP0089552,CNP0053733,CNP0269169,CNP0205660,CNP0347534,CNP0104239,CNP0108782,CNP0218693,CNP0275449,CNP0282323,CNP0138974,CNP0156797,CNP0003420,CNP0359289,CNP0305639,CNP0048639,CNP0184417,CNP0174253,CNP0173706,CNP0340986,CNP0171293,CNP0197012,CNP0068469,CNP0362463,CNP0352084,CNP0095832,CNP0343774,CNP0133015,CNP0340681,CNP0278462,CNP0370971,CNP0365023,CNP0358295,CNP0434770 C13H20O2,C13H20O2,C13H20O2,C13H20O2,C13H20O2,C13H20O2,C13H20O2,C13H20O2,C13H20O2,C13H20O2,C13H20O2,C13H20O2,C13H20O2,C13H20O2,C13H20O2,C13H20O2,C13H20O2,C13H20O2,C13H20O2,C13H20O2,C13H20O2,C13H20O2,C13H20O2,C13H20O2,C13H20O2,C13H20O2,C13H20O2,C13H20O2,C13H20O2,C13H20O2,C13H20O2,C13H20O2,C13H20O2,C13H20O2,C13H20O2,C13H20O2,C13H20O2,C13H20O2,C13H20O2,C13H20O2,C13H20O2,C13H20O2,C13H20O2,C13H20O2,C13H20O2,C13H20O2,C13H20O2,C13H20O2,C13H20O2,C13H20O2,C13H20O2,C13H20O2,C13H20O2,C13H20O2,C13H20O2,C13H20O2,C13H20O2,C13H20O2,C13H20O2,C13H20O2,C13H20O2,C13H20O2,C13H20O2,C13H20O2,C13H20O2,C13H20O2,C13H20O2,C13H20O2,C13H20O2,C13H20O2,C13H20O2,C9H16N6 nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,Organooxygen compounds,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,Dihydrofurans,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan 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CNP0352409,CNP0366972,CNP0257729,CNP0173300,CNP0400792,CNP0332932,CNP0154036,CNP0257732,CNP0011093,CNP0011392,CNP0386365,CNP0152492,CNP0206656,CNP0386926,CNP0386965,CNP0219092,CNP0011395,CNP0127252,CNP0316305,CNP0066512,CNP0085277,CNP0071455,CNP0145671,CNP0129175,CNP0182171,CNP0417672,CNP0011327,CNP0259339,CNP0127061,CNP0109125,CNP0180501,CNP0103194,CNP0426140,CNP0430286,CNP0228262,CNP0081726,CNP0101667,CNP0212476,CNP0142533,CNP0191038,CNP0339344,CNP0284859,CNP0136792,CNP0301579,CNP0147683,CNP0381129,CNP0382037,CNP0103992,CNP0264700,CNP0192772,CNP0171137,CNP0178829,CNP0386410,CNP0151981,CNP0361922,CNP0147594,CNP0143073,CNP0289912,CNP0381236,CNP0127474,CNP0143491,CNP0381889,CNP0156651,CNP0389870,CNP0390143,CNP0040927,CNP0186474,CNP0275662,CNP0351896,CNP0187381,CNP0325039,CNP0236655,CNP0348593,CNP0240365,CNP0240648,CNP0347807,CNP0102072 C28H32N4O4,C28H32N4O4,C28H32N4O4,C21H36N4O9,C28H32N4O4,C22H32N8O5,C22H32N8O5,C28H32N4O4,C28H32N4O4,C28H32N4O4,C27H36O8,C28H32N4O4,C28H32N4O4,C28H32N4O4,C28H32N4O4,C26H31F3N4O2,C26H31F3N4O2,C27H36O8,C27H36O8,C22H38N3O7S-,C27H36O8,C24H40O8S,C28H32N4O4,C27H36O8,C27H36O8,C27H36O8,C25H36N4O4S,C27H36O8,C27H36O8,C27H36O8,C27H36O8,C27H36O8,C27H36O8,C27H36O8,C27H36O8,C27H36O8,C27H36O8,C27H36O8,C27H36O8,C27H36O8,C28H32N4O4,C27H36O8,C27H36O8,C27H36O8,C28H32N4O4,C28H32N4O4,C28H32N4O4,C28H32N4O4,C28H32N4O4,C27H36O8,C27H36O8,C21H36N4O9,C27H36O8,C27H36O8,C27H36O8,C27H36O8,C27H36O8,C27H36O8,C28H32N4O4,C28H32N4O4,C28H32N4O4,C28H32N4O4,C28H32N4O4,C28H32N4O4,C28H32N4O4,C25H36N4O4S,C27H36O8,C27H36O8,C27H37ClN2O4,C27H36O8,C27H36O8,C27H36O8,C27H36O8,C27H36O8,C27H36O8,C27H37ClN2O4,C24H40O8S nan,nan,nan,nan,nan,nan,nan,nan,nan,Organooxygen compounds,Steroids and steroid derivatives,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Benzene and substituted derivatives,nan,nan,nan,nan,Benzene and substituted derivatives,nan,nan,nan,nan,nan,nan,Benzofurans,nan,nan,nan,nan,nan,nan,nan,nan,nan,Tannins,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Carboxylic acids and derivatives,Prenol lipids,nan,nan,nan,Prenol lipids,nan,nan,nan 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0.5619529252065298,0.7555646491226368,1.0,0.5407795572327009,0.5348063733775041,0.6286692254283308,0.7858775045660071,0.5325611205460492,0.5232277587417189,0.5229966310720994,0.5107353824493895,0.5246385888700298,0.5250834020349545,0.5256263572091302,0.5373805017074155,0.5683000545973852,0.5108425943835143,0.49409340902634,0.4941001948945986,0.5167376996165587,0.47463064115685194,0.488862581176856,0.49181689997384076,0.46613669609091074,0.4603239570289375,0.4626856555699827,0.4543748879538114,0.4524972882021891,0.4484227423568572,0.45946023107517675,0.446095625228306,0.44904403913661234,0.4495862047871235,0.44724510614727714,0.4346372875973879,0.44131260523935256,0.44038766581184896,0.4294826045798161,0.4256164340870388,0.42413151860833936,0.4410855174425059,0.4316509825073763,0.4189491264570285,0.43054746008072226,0.4224843580043823,0.42071233242126826,0.4169552472737845,0.4170831647406038,0.41038471281640204,0.37067296642520786,0.3691916786268496,0.39007873713710023,0.35419086109211045,0.3587963621054786,0.3656311934531243,0.3412540116472512,0.33960005605730337,0.335903582902509,0.33915128367866376,0.3419451215203832,0.3421536193488659,0.342263788755574,0.3408206180146953,0.35895190048477466,0.35895190048477466,0.34075212567379654,0.32703338270407517,0.32335933790834054,0.33075582689461,0.31526202597380953,0.30389029475191887,0.30425039153049044,0.30404110551784747,0.2992307808554638,0.2944221334772195,0.2924421182588758,0.27867236299376164 1.0 InChI=1S/C14H16N2O2/c17-13-12-7-4-8-16(12)14(18)11(15-13)9-10-5-2-1-3-6-10/h1-3,5-6,11-12H,4,7-9H2,(H,15,17)/t11-,12-/m0/s1 CCMSLIB00000211301 Carboxylic acids and derivatives C1C[C@H]2C(=O)N[C@H](C(=O)N2C1)CC3=CC=CC=C3 447 1.0 1.0 InChI=1S/C12H10N4O2/c1-5-3-7-8(4-6(5)2)14-10-9(13-7)11(17)16-12(18)15-10/h3-4H,1-2H3,(H2,14,15,16,17,18) CCMSLIB00005883215 Pteridines and derivatives CC1=CC2=C(C=C1C)N=C3C(=N2)C(=O)NC(=O)N3 512 1.0 1.0,0.9390135138841784,0.9260339081686026,0.9095141447882276,0.8681907300887998,0.8549108658828296,0.8228053775148532,0.8126541802070381,0.791346701525627,0.7837175325671449,0.7675831045421793,0.7067333316993263,0.6753795534586453,0.6335213172748017,0.6324108434188761,0.5920844159783248,0.5450997895967321 InChI=1S/C27H31N5O4/c1-3-29(4-2)13-8-14-30-17-24(33)31-23(27(30)34)16-21-20-11-5-6-12-22(20)28-25(21)26(31)18-9-7-10-19(15-18)32(35)36/h5-7,9-12,15,23,26,28H,3-4,8,13-14,16-17H2,1-2H3,InChI=1S/C25H35N3O7/c1-25(2,3)35-24(34)26-19(13-16-7-5-4-6-8-16)22(31)27-11-9-17(10-12-27)21(30)28-15-18(29)14-20(28)23(32)33/h4-8,17-20,29H,9-15H2,1-3H3,(H,26,34)(H,32,33),InChI=1S/C24H34N4O7/c1-15(19(30)27-17(20(31)32)14-18(25)29)26-21(33)24(16-8-6-5-7-9-16)10-12-28(13-11-24)22(34)35-23(2,3)4/h5-9,15,17H,10-14H2,1-4H3,(H2,25,29)(H,26,33)(H,27,30)(H,31,32)/p-1,InChI=1S/C24H34N4O7/c1-24(2,3)35-23(34)27-18(13-16-7-5-4-6-8-16)22(33)28-11-9-17(10-12-28)21(32)26-14-19(29)25-15-20(30)31/h4-8,17-18H,9-15H2,1-3H3,(H,25,29)(H,26,32)(H,27,34)(H,30,31)/p-1,InChI=1S/C27H31N5O4/c1-15(2)21-25(35)31(17-10-6-5-7-11-17)26(30-21)27(4,36)14-20-23(33)28-16(3)22-29-19-13-9-8-12-18(19)24(34)32(20)22/h5-13,15-16,20-21,26,30,36H,14H2,1-4H3,(H,28,33),InChI=1S/C27H31N5O4/c1-27-23-18(20-16-17(36-4)10-11-21(20)29-23)12-15-31(27)26(35)32(25(27)34)22-9-6-5-8-19(22)24(33)28-13-7-14-30(2)3/h5-6,8-11,16,29H,7,12-15H2,1-4H3,(H,28,33),InChI=1S/C26H35NO8/c1-11-4-6-15-17-9-14-10-25(15,35-12(2)28)23-20(24(33)34-3)22(32)19-16(26(14,23)27(11)17)7-5-13(21(19)31)8-18(29)30/h11,13-17,19,21-22,31-32H,4-10H2,1-3H3,(H,29,30),InChI=1S/C27H31N5O4/c1-27(2,3)36-26(35)30-22(15-18-16-31(4)23-12-8-6-9-19(18)23)24(33)28-13-14-32-17-29-21-11-7-5-10-20(21)25(32)34/h5-12,16-17,22H,13-15H2,1-4H3,(H,28,33)(H,30,35),InChI=1S/C29H35N3O2S/c1-18(28(34)32(4)17-20-9-6-5-7-10-20)22-12-13-29(3)15-23-25(19(2)24(29)26(22)33)31-27(35-23)21-11-8-14-30-16-21/h5-11,14,16,18-19,22,24,26,33H,12-13,15,17H2,1-4H3,InChI=1S/C27H31N5O4/c33-26(31-13-11-30(12-14-31)16-19-5-6-24-25(15-19)36-18-35-24)7-9-28-27(34)32-10-8-21-20-3-1-2-4-22(20)29-23(21)17-32/h1-6,15,29H,7-14,16-18H2,(H,28,34),InChI=1S/C25H35N3O7/c1-25(2,32)19-11-15-17(34-19)12-18-20(23(15)33-13-5-3-4-6-13)21(31)14(8-10-29)22(35-18)16(30)7-9-28-24(26)27/h12-13,16,19,29-30,32H,3-11H2,1-2H3,(H4,26,27,28),InChI=1S/C25H28N8O3/c1-31(2)18-5-3-17(4-6-18)13-27-21-14-34-24-22(15-35-23(21)24)33-25(28-29-30-33)36-20-9-7-19(8-10-20)32-12-11-26-16-32/h3-12,16,21-24,27H,13-15H2,1-2H3/p+1,InChI=1S/C24H35N5O4S/c1-14(2)9-19(22(25)31)28-23(32)20-12-17(13-29(20)21(30)10-15(3)4)27-24(33)26-16-7-6-8-18(11-16)34-5/h6-8,10-11,14,17,19-20H,9,12-13H2,1-5H3,(H2,25,31)(H,28,32)(H2,26,27,33),InChI=1S/C24H35N5O4S/c1-34-15-20(30)29-13-12-18(28-24(33)26-17-10-6-3-7-11-17)21(29)23(32)27-19(22(25)31)14-16-8-4-2-5-9-16/h2,4-5,8-9,17-19,21H,3,6-7,10-15H2,1H3,(H2,25,31)(H,27,32)(H2,26,28,33),InChI=1S/C24H35N5O4S/c1-34-15-21(30)29-14-18(27-24(33)26-17-10-6-3-7-11-17)13-20(29)23(32)28-19(22(25)31)12-16-8-4-2-5-9-16/h2,4-5,8-9,17-20H,3,6-7,10-15H2,1H3,(H2,25,31)(H,28,32)(H2,26,27,33),InChI=1S/C26H35NO8/c1-14-21(28)22(29)23(30)26(34-14)35-16-8-6-15(7-9-16)12-19-18-13-20(31-3)25(33-5)24(32-4)17(18)10-11-27(19)2/h6-9,13-14,19,21-23,26,28-30H,10-12H2,1-5H3,InChI=1S/C25H30F3N5O2/c1-16-30-22(17-2-4-19(5-3-17)25(26,27)28)13-23(31-16)21-15-33-7-6-18(21)12-20(33)14-29-24(34)32-8-10-35-11-9-32/h2-5,13,18,20-21H,6-12,14-15H2,1H3,(H,29,34) 489.237604472,489.24750046,489.23547297591,489.23547297591,489.237604472,489.237604472,489.2362670799999,489.237604472,489.24499836000007,489.2376044720001,489.24750046,489.23571320809,489.2409756,489.2409756,489.2409756,489.23626708,489.23515986 CNP0374437,CNP0245097,CNP0046723,CNP0058305,CNP0305405,CNP0239419,CNP0251542,CNP0404180,CNP0271141,CNP0335331,CNP0008470,CNP0364788,CNP0411487,CNP0049431,CNP0172532,CNP0161846,CNP0030927 C27H31N5O4,C25H35N3O7,C24H33N4O7-,C24H33N4O7-,C27H31N5O4,C27H31N5O4,C26H35NO8,C27H31N5O4,C29H35N3O2S,C27H31N5O4,C25H35N3O7,C25H29N8O3+,C24H35N5O4S,C24H35N5O4S,C24H35N5O4S,C26H35NO8,C25H30F3N5O2 nan,nan,nan,nan,nan,Indoles and derivatives,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan O=C1N2C(C=3C=CC=C(C3)[N+](=O)[O-])C=4NC=5C=CC=CC5C4CC2C(=O)N(C1)CCCN(CC)CC,O=C(OC(C)(C)C)NC(C(=O)N1CCC(C(=O)N2CC(O)CC2C(=O)O)CC1)CC=3C=CC=CC3,O=C(OC(C)(C)C)N1CCC(C(=O)NC(C(=O)NC(C(=O)[O-])CC(=O)N)C)(C=2C=CC=CC2)CC1,O=C(OC(C)(C)C)NC(C(=O)N1CCC(C(=O)NCC(=O)NCC(=O)[O-])CC1)CC=2C=CC=CC2,O=C1C=2C=CC=CC2N=C3N1C(C(=O)NC3C)CC(O)(C)C4NC(C(=O)N4C=5C=CC=CC5)C(C)C,O=C(NCCCN(C)C)C=1C=CC=CC1N2C(=O)N3CCC=4C=5C=C(OC)C=CC5NC4C3(C2=O)C,O=C(OC)C1=C2C3(OC(=O)C)CC4CC5N(C(C)CCC53)C24C6CCC(CC(=O)O)C(O)C6C1O,O=C(OC(C)(C)C)NC(C(=O)NCCN1C=NC=2C=CC=CC2C1=O)CC3=CN(C=4C=CC=CC43)C,O=C(N(C)CC=1C=CC=CC1)C(C)C2CCC3(C)CC=4SC(=NC4C(C)C3C2O)C=5C=NC=CC5,O=C(NCCC(=O)N1CCN(CC2=CC=C3OCOC3=C2)CC1)N4CC=5NC=6C=CC=CC6C5CC4,O=C1C2=C(OC(=C1CCO)C(O)CCN=C(N)N)C=C3OC(CC3=C2OC4CCCC4)C(O)(C)C,N=1N=C(OC2=CC=C(C=C2)N3C=NC=C3)N(N1)C4COC5C4OCC5[NH2+]CC6=CC=C(C=C6)N(C)C,O=C(C=C(C)C)N1CC(NC(=O)NC=2C=CC=C(SC)C2)CC1C(=O)NC(C(=O)N)CC(C)C,O=C(NC1CCCCC1)NC2CCN(C(=O)CSC)C2C(=O)NC(C(=O)N)CC=3C=CC=CC3,O=C(NC1CCCCC1)NC2CN(C(=O)CSC)C(C(=O)NC(C(=O)N)CC=3C=CC=CC3)C2,OC1C(OC2=CC=C(C=C2)CC3C4=CC(OC)=C(OC)C(OC)=C4CCN3C)OC(C)C(O)C1O,O=C(NCC1N2CCC(C1)C(C=3N=C(N=C(C3)C=4C=CC(=CC4)C(F)(F)F)C)C2)N5CCOCC5 755,755,755,755,755,755,755,755,755,755,755,755,755,755,755,755,755 1.0,0.015546003799574402,0.015657309240022663,0.015424641316652853,0.01496700500842443,0.014924274307688978,0.016939801827663522,0.014386271565390848,0.014347508000188292,0.014321575444951723,0.014040993656469325,0.01361733216218878,0.013614900166453687,0.013223436793263113,0.013227379143342273,0.012824195720485687,0.012369876963991704 1.0,0.9925173615100134,0.9925173615100134,0.9364397676523876,0.8972163355740047,0.8714206859050861,0.8196111079071564,0.758274728101309,0.7565113012933916,0.7430818799484485,0.7280188137989422,0.6790755506928119,0.6374302143358479,0.6267780492726519,0.6261222259582969,0.5795817628671555,0.5543023463064436,0.5436809472972997 InChI=1S/C26H37NO8/c1-15(21(30)14-19(28)11-18-12-22(31)27-23(32)13-18)10-16(2)26-17(3)25(34)20(29)8-6-4-5-7-9-24(33)35-26/h6-10,15,17-20,25-26,28-29,34H,4-5,11-14H2,1-3H3,(H,27,31,32),InChI=1S/C26H37NO8/c1-16(9-5-3-4-6-10-18(28)13-24(30)31)33-26-22(29)14-23(17(2)34-26)35-25(32)20-15-27-21-12-8-7-11-19(20)21/h7-8,11-12,15-18,22-23,26-29H,3-6,9-10,13-14H2,1-2H3,(H,30,31),InChI=1S/C26H37NO8/c1-17-23(35-25(32)20-16-27-21-12-8-7-11-19(20)21)15-22(29)26(34-17)33-13-9-5-3-2-4-6-10-18(28)14-24(30)31/h7-8,11-12,16-18,22-23,26-29H,2-6,9-10,13-15H2,1H3,(H,30,31),InChI=1S/C26H37NO8/c1-6-27-11-22(3)8-7-16(32-5)25-19(22)20(29)26(21(25)27)24(33-12-34-26)10-15(31-4)14-9-23(25,30)18(24)17(14)35-13(2)28/h14-19,21,30H,6-12H2,1-5H3,InChI=1S/C26H37NO8/c1-6-27-11-22(3)8-7-16(31-4)25-19(22)20(35-13(2)28)26(21(25)27)24(33-12-34-26)10-15(29)14-9-23(25,30)18(24)17(14)32-5/h7-8,14-21,29-30H,6,9-12H2,1-5H3,InChI=1S/C29H34N2O5/c1-19-15-26(33)35-28-22-9-12-29(2,3)36-23(22)16-24(27(19)28)34-18-25(32)30-21-10-13-31(14-11-21)17-20-7-5-4-6-8-20/h4-8,15-16,21H,9-14,17-18H2,1-3H3,(H,30,32)/p+1,InChI=1S/C26H37NO8/c1-12-14-7-8-15-24-16-9-10-23(3,4)18(24)21(31)26(32,25(15,19(12)29)20(14)30)35-22(24)34-17(33-16)6-5-11-27-13(2)28/h14-18,20-22,30-32H,1,5-11H2,2-4H3,(H,27,28),InChI=1S/C32H33N3O2/c1-3-22-15-17-24(18-16-22)26-20-35-28(36)21-34(19-9-12-23-10-5-4-6-11-23)31(37)32(35,2)30-29(26)25-13-7-8-14-27(25)33-30/h4-8,10-11,13-18,26,33H,3,9,12,19-21H2,1-2H3,InChI=1S/C32H33N3O2/c1-22(16-17-23-10-4-2-5-11-23)34-21-30(36)35-28(19-18-24-12-6-3-7-13-24)31-26(20-29(35)32(34)37)25-14-8-9-15-27(25)33-31/h2-15,22,28-29,33H,16-21H2,1H3,InChI=1S/C27H33N5O4/c1-17(33)19-7-9-22(10-8-19)28-26(35)30-23-11-12-24-20-13-18(15-32(24)25(23)34)14-31(16-20)27(36)29-21-5-3-2-4-6-21/h7-12,18,20-21H,2-6,13-16H2,1H3,(H,29,36)(H2,28,30,35),InChI=1S/C29H34N2O5/c1-30-22-12-10-19-16-26(34-3)28(35-4)29(36-5)27(19)20-11-13-23(24(32)17-21(20)22)31-15-14-18-8-6-7-9-25(18)33-2/h6-9,11,13,16-17,22,30H,10,12,14-15H2,1-5H3,(H,31,32)/p+1,InChI=1S/C20H37N5O9/c1-7(26)25-17-14(29)19(31-6-20(17,2)30)34-16-11(24)12(27)10(23)15(13(16)28)33-18-9(22)4-3-8(5-21)32-18/h3,9-19,27-30H,4-6,21-24H2,1-2H3,(H,25,26),InChI=1S/C26H37NO8/c1-12(28)34-19-14-9-15-18(19)24(32-5,10-16(14)31-4)26(33-6)21(35-13(2)29)20-23(3)8-7-17(30)25(15,20)22(26)27-11-23/h14-16,18-22,27H,7-11H2,1-6H3,InChI=1S/C29H34N2O5/c1-30-23-12-8-19-16-26(34-3)28(35-4)29(36-5)27(19)21-11-13-24(25(32)17-22(21)23)31-15-14-18-6-9-20(33-2)10-7-18/h6-7,9-11,13,16-17,23,30H,8,12,14-15H2,1-5H3,(H,31,32)/p+1,InChI=1S/C26H37NO8/c1-6-27-11-23(4)8-7-17(30)25-15-9-14-16(33-5)10-24(31,18(15)19(14)34-12(2)28)26(32,22(25)27)21(20(23)25)35-13(3)29/h7-8,14-22,30-32H,6,9-11H2,1-5H3,InChI=1S/C26H37NO8/c1-15(2)5-6-16-12-18(34-26-24(31)23(30)22(29)21(13-28)35-26)7-8-19(16)25(32)33-14-17-9-11-27-10-3-4-20(17)27/h5,7-8,12,17,20-24,26,28-31H,3-4,6,9-11,13-14H2,1-2H3,InChI=1S/C26H37NO8/c1-14(2)4-5-15-10-16(25(32)33-19-11-17-7-8-18(12-19)27(17)3)6-9-20(15)34-26-24(31)23(30)22(29)21(13-28)35-26/h4,6,9-10,17-19,21-24,26,28-31H,5,7-8,11-13H2,1-3H3,InChI=1S/C26H37NO8/c1-16-23(29)24(30)25(31)26(34-16)35-20-10-8-17(14-21(20)32-2)9-11-22(28)33-15-18-6-5-13-27-12-4-3-7-19(18)27/h8-11,14,16,18-19,23-26,29-31H,3-7,12-13,15H2,1-2H3 491.251917144,491.251917144,491.251917144,491.251917144,491.2519171439999,491.25404864009,491.251917144,491.257277296,491.257277296,491.253254536,491.25404864009,491.2591277640001,491.251917144,491.25404864009,491.251917144,491.2519171439999,491.2519171439999,491.2519171439999 CNP0254496,CNP0083082,CNP0125443,CNP0234885,CNP0424730,CNP0333513,CNP0152605,CNP0218777,CNP0150523,CNP0382833,CNP0054581,CNP0123714,CNP0231482,CNP0023437,CNP0425986,CNP0273441,CNP0210959,CNP0219172 C26H37NO8,C26H37NO8,C26H37NO8,C26H37NO8,C26H37NO8,C29H35N2O5+,C26H37NO8,C32H33N3O2,C32H33N3O2,C27H33N5O4,C29H35N2O5+,C20H37N5O9,C26H37NO8,C29H35N2O5+,C26H37NO8,C26H37NO8,C26H37NO8,C26H37NO8 nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan O=C1OC(C(=CC(C(=O)CC(O)CC2CC(=O)NC(=O)C2)C)C)C(C)C(O)C(O)C=CCCC=C1,O=C(O)CC(O)CCCCCCC(OC1OC(C)C(OC(=O)C2=CNC=3C=CC=CC32)CC1O)C,O=C(O)CC(O)CCCCCCCCOC1OC(C)C(OC(=O)C2=CNC=3C=CC=CC32)CC1O,O=C(OC1C2CC3(O)C1C4(OCOC54C(=O)C6C7(C)CN(CC)C5C63C(OC)CC7)CC2OC)C,O=C(OC1C2C3(C=CC(OC)C42C(N(CC)C3)C51OCOC65CC(O)C7CC4(O)C6C7OC)C)C,O=C1OC2=C(C(OCC(=O)NC3CC[NH+](CC=4C=CC=CC4)CC3)=CC=5OC(C)(C)CCC52)C(=C1)C,O=C(NCCCC1OC2OC3(O)C(O)C4C(C)(C)CCC(O1)C24C5CCC6C(=C)C(=O)C53C6O)C,O=C1N2CC(C3=CC=C(C=C3)CC)C=4C=5C=CC=CC5NC4C2(C(=O)N(C1)CCCC=6C=CC=CC6)C,O=C1N2C(C(=O)N(C1)C(C)CCC=3C=CC=CC3)CC=4C=5C=CC=CC5NC4C2CCC=6C=CC=CC6,O=C(NC1=CC=C(C=C1)C(=O)C)NC2=CC=C3N(C2=O)CC4CN(C(=O)NC5CCCCC5)CC3C4,O=C1C=C2C(=CC=C1NCCC=3C=CC=CC3OC)C4=C(OC)C(OC)=C(OC)C=C4CCC2[NH2+]C,OC(=NC1C(O)C(OCC1(O)C)OC2C(O)C(OC3OC(=CCC3N)CN)C(N)C(O)C2N)C,O=C(OC1C2CC3C1C(OC)(CC2OC)C4(OC)C(OC(=O)C)C5C6(C)CNC4C35C(=O)CC6)C,O=C1C=C2C(=CC=C1NCCC3=CC=C(OC)C=C3)C4=C(OC)C(OC)=C(OC)C=C4CCC2[NH2+]C,O=C(OC1C2CC3C1C(O)(CC2OC)C4(O)C(OC(=O)C)C5C6(C=CC(O)C35C4N(CC)C6)C)C,O=C(OCC1CCN2CCCC21)C3=CC=C(OC4OC(CO)C(O)C(O)C4O)C=C3CC=C(C)C,O=C(OC1CC2N(C)C(CC2)C1)C3=CC=C(OC4OC(CO)C(O)C(O)C4O)C(=C3)CC=C(C)C,O=C(OCC1CCCN2CCCCC21)C=CC3=CC=C(OC4OC(C)C(O)C(O)C4O)C(OC)=C3 937,937,937,937,937,937,937,937,937,937,937,937,937,937,937,937,937,937 1.0,0.014015277994319631,0.014015277994319631,0.013454087636492288,0.013304782400170816,0.01346110473360432,0.012593540223131715,0.023377935374926873,0.023579602840135126,0.012841631559391433,0.012447753956333525,0.011648047918377612,0.011423349494715612,0.01174450000098836,0.01144110554824614,0.011268398108834043,0.011070119659532793,0.010934666643839613 1.0,0.9673465803143692,0.93445619084109,0.8731376053308165,0.6877515416810376 InChI=1S/C15H13N5O/c16-13-11-3-1-2-4-12(11)19-15(20-13)18-10-7-5-9(6-8-10)14(17)21/h1-8H,(H2,17,21)(H3,16,18,19,20),InChI=1S/C11H21NO5S/c1-3-5(2)10(12)18-11-9(16)8(15)7(14)6(4-13)17-11/h5-9,11-16H,3-4H2,1-2H3,InChI=1S/C15H13N5O/c21-15-14-13(11-3-1-2-4-12(11)19-14)18-9-20(15)6-5-10-7-16-8-17-10/h1-4,7-9,19H,5-6H2,(H,16,17),InChI=1S/C14H15F2N3O/c1-19-4-5-20-8-13(19)14-17-7-12(18-14)10-3-2-9(15)6-11(10)16/h2-3,6-7,13H,4-5,8H2,1H3,(H,17,18),InChI=1S/C11H21NO5S/c1-11(2,3)17-10(15)12(4)8(9(13)14)6-7-18(5)16/h8H,6-7H2,1-5H3,(H,13,14) 279.112010036,279.11404377200006,279.112010036,279.11831854,279.11404377200006 CNP0242863,CNP0358681,CNP0366522,CNP0338524,CNP0361724 C15H13N5O,C11H21NO5S,C15H13N5O,C14H15F2N3O,C11H21NO5S nan,nan,nan,nan,nan O=C(N)C1=CC=C(C=C1)NC=2N=C(N)C=3C=CC=CC3N2,N=C(SC1OC(CO)C(O)C(O)C1O)C(C)CC,O=C1C=2NC=3C=CC=CC3C2N=CN1CCC=4N=CNC4,FC=1C=CC(=C(F)C1)C=2N=C(NC2)C3N(C)CCOC3,O=C(OC(C)(C)C)N(C)C(C(=O)O)CCS(=O)C 427,427,427,427,427 1.0,0.04102244785803604,0.041248530432468164,0.03939884086477168,0.03532856302399739 1.0,0.3275903896105211,0.2994742813418076 InChI=1S/C15H13N5/c16-15-18-8-6-12(20-15)14-13-10(5-7-17-14)9-3-1-2-4-11(9)19-13/h1-4,6,8,19H,5,7H2,(H2,16,18,20),InChI=1S/C11H21NO4S/c1-2-4-8(13)10(15)11(16)9(14)5-3-6-12-7-17/h8-11,13-16H,2-6H2,1H3,InChI=1S/C11H21NO4S/c1-8(13)10(11(15)16)12-9(14)6-4-2-3-5-7-17/h8,10,13,17H,2-7H2,1H3,(H,12,14)(H,15,16) 263.117095416,263.119129152,263.119129152 CNP0425330,CNP0270019,CNP0186456 C15H13N5,C11H21NO4S,C11H21NO4S nan,nan,nan N1=CC=C(N=C1N)C2=NCCC=3C=4C=CC=CC4NC23,S=C=NCCCC(O)C(O)C(O)C(O)CCC,O=C(O)C(NC(=O)CCCCCCS)C(O)C 502,502,502 1.0,0.12547095531516048,0.11984471083451598 1.0,0.9977204362098084,0.8266746353856952,0.7831011325498635,0.6364571915592455 InChI=1S/C15H13N5O/c16-13-11-3-1-2-4-12(11)19-15(20-13)18-10-7-5-9(6-8-10)14(17)21/h1-8H,(H2,17,21)(H3,16,18,19,20),InChI=1S/C14H15F2N3O/c1-19-4-5-20-8-13(19)14-17-7-12(18-14)10-3-2-9(15)6-11(10)16/h2-3,6-7,13H,4-5,8H2,1H3,(H,17,18),InChI=1S/C15H13N5O/c21-15-14-13(11-3-1-2-4-12(11)19-14)18-9-20(15)6-5-10-7-16-8-17-10/h1-4,7-9,19H,5-6H2,(H,16,17),InChI=1S/C11H21NO5S/c1-3-5(2)10(12)18-11-9(16)8(15)7(14)6(4-13)17-11/h5-9,11-16H,3-4H2,1-2H3,InChI=1S/C11H21NO5S/c1-11(2,3)17-10(15)12(4)8(9(13)14)6-7-18(5)16/h8H,6-7H2,1-5H3,(H,13,14) 279.112010036,279.11831854,279.112010036,279.11404377200006,279.11404377200006 CNP0242863,CNP0338524,CNP0366522,CNP0358681,CNP0361724 C15H13N5O,C14H15F2N3O,C15H13N5O,C11H21NO5S,C11H21NO5S nan,nan,nan,nan,nan O=C(N)C1=CC=C(C=C1)NC=2N=C(N)C=3C=CC=CC3N2,FC=1C=CC(=C(F)C1)C=2N=C(NC2)C3N(C)CCOC3,O=C1C=2NC=3C=CC=CC3C2N=CN1CCC=4N=CNC4,N=C(SC1OC(CO)C(O)C(O)C1O)C(C)CC,O=C(OC(C)(C)C)N(C)C(C(=O)O)CCS(=O)C 562,562,562,562,562 1.0,0.02911113908289189,0.02720594528902439,0.02601175284892364,0.02401861374524362 1.0,0.7266237213037194,0.6859885692891966,0.6859885692891966,0.6139468135282302,0.6133953260288968,0.6133953260288968,0.6091235204968366,0.5913160198653711,0.5776013441444118,0.5747879638724922,0.5596780465538898,0.5558602113052716,0.5531942456824969,0.5480797621762724,0.5453480531261031,0.5453374804017994,0.5423843499034637,0.5423843499034637,0.5423843499034637,0.5402428731616725,0.5362739784480577,0.5294136272424573,0.5276514721743945,0.5231975495113387,0.5220451498136209,0.5161401528609322,0.5117368229434526,0.5076583943798201,0.5076583943798201,0.4825941042064255,0.4818543715697374,0.4809168001414445,0.470497920354985,0.3126946057946129 InChI=1S/C9H10F6O2/c10-8(11,12)6(9(13,14)15)7(16)17-5-3-1-2-4-5/h5-6H,1-4H2,InChI=1S/C9H8N6O4/c10-2(8(18)19)1-3-6(16)13-4-5(12-3)14-9(11)15-7(4)17/h1,4,10H,(H,13,16)(H,18,19)(H3,11,12,14,15,17),InChI=1S/C13H12O6/c1-7(14)18-13-10(16-2)6-9-8(12(13)17-3)4-5-11(15)19-9/h4-6H,1-3H3,InChI=1S/C13H12O6/c1-7(14)18-10-6-9-8(4-5-11(15)19-9)12(16-2)13(10)17-3/h4-6H,1-3H3,InChI=1S/C13H12O6/c1-17-8-5-9(18-2)13(19-3)11-10(8)6(14)4-7(15)12(11)16/h4-5,15H,1-3H3,InChI=1S/C13H12O6/c14-9-10(15)12(16)19-11(9)8-6-17-13(18-8)7-4-2-1-3-5-7/h1-5,8,11,13-15H,6H2,InChI=1S/C13H12O6/c14-9-10(15)12(16)19-11(9)8-6-17-13(18-8)7-4-2-1-3-5-7/h1-5,8,11,13-15H,6H2,InChI=1S/C13H12O6/c1-6-10(5-18-7(2)14)9-3-8(15)4-11(16)12(9)13(17)19-6/h3-4,15-16H,5H2,1-2H3,InChI=1S/C13H12O6/c1-17-11(15)13(12(16)18-2)7-8-5-3-4-6-9(8)10(14)19-13/h3-6H,7H2,1-2H3,InChI=1S/C13H12O6/c1-6(12(15)16)10-4-7-3-8(18-2)5-9(14)11(7)13(17)19-10/h3-6,14H,1-2H3,(H,15,16),InChI=1S/C13H12O6/c1-6-4-8-5-7(2-3-9(14)15)11(16)12(17)10(8)13(18)19-6/h4-5,16-17H,2-3H2,1H3,(H,14,15),InChI=1S/C13H12O6/c1-5-7-4-8(12(16)18-3)19-13(17)9(7)11(15)6(2)10(5)14/h4,14-15H,1-3H3,InChI=1S/C13H12O6/c1-5-9(14)6-4-7(18-2)10(15)11(16)8(6)12(17)13(5)19-3/h4,15-16H,1-3H3,InChI=1S/C13H12O6/c1-6-3-10(14)8(12(16)18-6)5-9-11(15)4-7(2)19-13(9)17/h3-4,14,17H,5H2,1-2H3,InChI=1S/C13H12O6/c1-5-4-6(14)7-8(12(5)18-2)9(15)11(17)13(19-3)10(7)16/h4,14,17H,1-3H3,InChI=1S/C13H12O6/c1-5-3-7(15)8-9(10(5)16)12(18)13(19,11(8)17)4-6(2)14/h3,15-16,19H,4H2,1-2H3,InChI=1S/C13H12O6/c1-8(14)18-11-5-3-10(4-6-13(16)17)7-12(11)19-9(2)15/h3-7H,1-2H3,(H,16,17),InChI=1S/C13H12O6/c1-6-7-3-4-9(14)11(16)12(7)19-13(17)8(6)5-10(15)18-2/h3-4,14,16H,5H2,1-2H3,InChI=1S/C13H12O6/c1-6-7-3-9(14)10(15)5-11(7)19-13(17)8(6)4-12(16)18-2/h3,5,14-15H,4H2,1-2H3,InChI=1S/C13H12O6/c1-6-8(5-11(16)18-2)13(17)19-10-4-7(14)3-9(15)12(6)10/h3-4,14-15H,5H2,1-2H3,InChI=1S/C13H12O6/c1-16-8-5-4-7(6-14)9-10(8)19-13(15)12(18-3)11(9)17-2/h4-6H,1-3H3,InChI=1S/C13H12O6/c1-5-9(14)6-3-7-12(19-4-18-7)13(17-2)8(6)11(16)10(5)15/h3,5,10,15H,4H2,1-2H3,InChI=1S/C13H12O6/c1-4-8-6-2-5(14)3-7(15)9(6)13(18)19-12(8)11(17)10(4)16/h2-4,10-11,14-17H,1H3,InChI=1S/C13H12O6/c1-6-3-10(14)8(12(16)18-6)5-9-11(15)4-7(2)19-13(9)17/h3-4,14-15H,5H2,1-2H3,InChI=1S/C13H12O6/c1-5-2-10-11(13(17)18-5)12(16)6-3-7(14)8(15)4-9(6)19-10/h3-5,13-15,17H,2H2,1H3,InChI=1S/C13H12O6/c1-13(17)4-11-7(5-18-13)12(16)6-2-8(14)9(15)3-10(6)19-11/h2-3,14-15,17H,4-5H2,1H3,InChI=1S/C13H12O6/c1-17-6-2-7-9(8(14)3-6)11(16)13-5-18-4-12(13,19-13)10(7)15/h2-3,10,14-15H,4-5H2,1H3,InChI=1S/C13H12O6/c1-3-5-10(15)8-6(14)4-7(19-2)12(17)9(8)13(18)11(5)16/h4,14,16-17H,3H2,1-2H3,InChI=1S/C13H12O6/c1-3-5-10(15)8-6(14)4-7(19-2)12(17)9(8)13(18)11(5)16/h4,15-16,18H,3H2,1-2H3,InChI=1S/C13H12O6/c1-19-10-3-9(16)11-7(12(10)17)2-6(4-14)8(5-15)13(11)18/h2-3,14-15,18H,4-5H2,1H3,InChI=1S/C13H12O6/c14-6-3-9(16)11-10(4-6)19-5-7(12(11)17)13-8(15)1-2-18-13/h3-5,8,13-16H,1-2H2,InChI=1S/C13H12O6/c1-13-5-9(15)18-11(13)7-3-6(17-2)4-8(14)10(7)12(16)19-13/h3-4,11,14H,5H2,1-2H3,InChI=1S/C13H12O6/c14-5-3-8(17)10-9(4-5)19-13-7(16)2-1-6(15)11(13)12(10)18/h3-4,6-7,14-17H,1-2H2,InChI=1S/C13H12O6/c1-5-10(15)8-6(14)4-7(18-2)13(19-3)9(8)12(17)11(5)16/h4,14,16H,1-3H3,InChI=1S/C14H16OS2/c1-11-4-6-12(7-5-11)13(15)10-14-16-8-2-3-9-17-14/h4-7,10H,2-3,8-9H2,1H3 264.05849888,264.060702736,264.063388104,264.063388104,264.063388104,264.063388104,264.063388104,264.063388104,264.063388104,264.063388104,264.063388104,264.063388104,264.063388104,264.063388104,264.063388104,264.063388104,264.063388104,264.063388104,264.063388104,264.063388104,264.063388104,264.063388104,264.063388104,264.063388104,264.063388104,264.063388104,264.063388104,264.063388104,264.063388104,264.063388104,264.063388104,264.063388104,264.063388104,264.063388104,264.064257132 CNP0069545,CNP0204715,CNP0131687,CNP0310469,CNP0322778,CNP0074438,CNP0074438,CNP0107139,CNP0054304,CNP0338211,CNP0147486,CNP0072955,CNP0131182,CNP0330439,CNP0325778,CNP0196025,CNP0326284,CNP0393333,CNP0393366,CNP0393455,CNP0200480,CNP0346450,CNP0429304,CNP0349058,CNP0404108,CNP0336385,CNP0215829,CNP0116204,CNP0302835,CNP0355090,CNP0411897,CNP0357553,CNP0120629,CNP0235436,CNP0107420 C9H10F6O2,C9H8N6O4,C13H12O6,C13H12O6,C13H12O6,C13H12O6,C13H12O6,C13H12O6,C13H12O6,C13H12O6,C13H12O6,C13H12O6,C13H12O6,C13H12O6,C13H12O6,C13H12O6,C13H12O6,C13H12O6,C13H12O6,C13H12O6,C13H12O6,C13H12O6,C13H12O6,C13H12O6,C13H12O6,C13H12O6,C13H12O6,C13H12O6,C13H12O6,C13H12O6,C13H12O6,C13H12O6,C13H12O6,C13H12O6,C14H16OS2 nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Naphthalenes,nan,nan,nan,nan,nan,nan,nan,nan,Naphthalenes,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan O=C(OC1CCCC1)C(C(F)(F)F)C(F)(F)F,O=C(O)C(=N)C=C1N=C2N=C(N)NC(=O)C2NC1=O,O=C1OC2=CC(OC)=C(OC(=O)C)C(OC)=C2C=C1,O=C1OC2=CC(OC(=O)C)=C(OC)C(OC)=C2C=C1,O=C1C=C(O)C(=O)C=2C(OC)=C(OC)C=C(OC)C12,O=C1OC(C(O)=C1O)C2OC(OC2)C=3C=CC=CC3,O=C1OC(C(O)=C1O)C2OC(OC2)C=3C=CC=CC3,O=C1OC(=C(C=2C=C(O)C=C(O)C12)COC(=O)C)C,O=C1OC(C(=O)OC)(C(=O)OC)CC=2C=CC=CC12,O=C1OC(=CC=2C=C(OC)C=C(O)C12)C(C(=O)O)C,O=C(O)CCC1=CC=2C=C(OC(=O)C2C(O)=C1O)C,O=C1OC(=CC=2C1=C(O)C(=C(O)C2C)C)C(=O)OC,O=C1C(OC)=C(C(=O)C2=CC(OC)=C(O)C(O)=C12)C,O=C1OC(=CC(O)=C1CC=2C(=O)C=C(OC2O)C)C,O=C1C(O)=C(OC)C(=O)C2=C(O)C=C(C(OC)=C12)C,O=C1C2=C(O)C=C(C(O)=C2C(=O)C1(O)CC(=O)C)C,O=C(O)C=CC1=CC=C(OC(=O)C)C(OC(=O)C)=C1,O=C1OC=2C(O)=C(O)C=CC2C(=C1CC(=O)OC)C,O=C1OC=2C=C(O)C(O)=CC2C(=C1CC(=O)OC)C,O=C1OC=2C=C(O)C=C(O)C2C(=C1CC(=O)OC)C,O=CC=1C=CC(OC)=C2OC(=O)C(OC)=C(OC)C21,O=C1C2=CC=3OCOC3C(OC)=C2C(=O)C(O)C1C,O=C1OC2=C(C=3C=C(O)C=C(O)C13)C(C)C(O)C2O,O=C1OC(=CC(O)=C1CC=2C(=O)OC(=CC2O)C)C,O=C1C2=CC(O)=C(O)C=C2OC3=C1C(O)OC(C)C3,O=C1C2=CC(O)=C(O)C=C2OC3=C1COC(O)(C)C3,O=C1C2=C(O)C=C(OC)C=C2C(O)C34OC14COC3,O=C1C(O)=C(C(=O)C2=C(O)C=C(OC)C(O)=C12)CC,O=C1C=C(OC)C(=O)C2=C(O)C(O)=C(C(O)=C12)CC,O=C1C=C(OC)C(=O)C=2C=C(C(=C(O)C12)CO)CO,O=C1C=2C(O)=CC(O)=CC2OC=C1C3OCCC3O,O=C1OC2(C)CC(=O)OC2C3=CC(OC)=CC(O)=C13,O=C1C=2C(O)=CC(O)=CC2OC3=C1C(O)CCC3O,O=C1C(O)=C(C(=O)C2=C(O)C=C(OC)C(OC)=C12)C,O=C(C=C1SCCCCS1)C2=CC=C(C=C2)C 513,513,513,513,513,513,513,513,513,513,513,513,513,513,513,513,513,513,513,513,513,513,513,513,513,513,513,513,513,513,513,513,513,513,513 1.0,0.006451952016984326,0.006274256503614839,0.006280101908902368,0.006003251801433455,0.005987959342918406,0.005987959342918406,0.005968915971776251,0.005902628052736814,0.005863332120862113,0.005845957395861986,0.0057593630789889326,0.005773054928908654,0.005737346558869482,0.0057300650843068925,0.005712699170251118,0.005687074188639198,0.005715242944331285,0.005713018532608287,0.005713980641019252,0.005693426489125276,0.005684645477188885,0.005661772159386148,0.005626777734066499,0.005638796206158619,0.005633456646896504,0.005608398772679251,0.005592866221672704,0.005562611809039748,0.005556389940946606,0.005461526637722539,0.005471836029419875,0.005456582430651224,0.0054202153907550185,0.004758337407134897 1.0,0.7095192477118194,0.6364643532799722,0.5502961213642,0.3466154407746677,0.346347993090786,0.2062910996412975,0.1934739848126988,0.1839415236657413,0.17640545728693,0.17640545728693,0.1601846039289181,0.1297505382718863,0.0619979522839791 InChI=1S/C10H19NO4/c1-2-3-4-6-8(13)10(15)9(14)7(5-12)11-6/h2,6-15H,1,3-5H2,InChI=1S/C13H17N2O/c1-10-7-12-11(13(8-10)16-2)9-14-5-3-4-6-15(12)14/h7-9H,3-6H2,1-2H3/q+1,InChI=1S/C11H15N5/c1-2-4-8-15(7-3-1)10-5-6-11-12-13-14-16(11)9-10/h5-6,9H,1-4,7-8H2,InChI=1S/C13H16N2O/c1-2-13(12-14-7-8-15-12)9-10-5-3-4-6-11(10)16-13/h3-6H,2,7-9H2,1H3,(H,14,15)/p+1,InChI=1S/C10H19NO4/c1-6-10(11-7(2)12)8(13-3)5-9(14-4)15-6/h6,8-10H,5H2,1-4H3,(H,11,12),InChI=1S/C10H19NO4/c1-9(12)11-3-4-14-8-10(7-11)15-6-5-13-2/h10H,3-8H2,1-2H3,InChI=1S/C10H19NO4/c1-5(2)7(12)10(14)15-8(6(3)4)9(11)13/h5-8,12H,1-4H3,(H2,11,13),InChI=1S/C10H19NO4/c1-8(12)10(14)15-7-5-3-4-6-11-9(2)13/h8,12H,3-7H2,1-2H3,(H,11,13),InChI=1S/C10H19NO4/c1-5-7(8(12)13)6-11-9(14)15-10(2,3)4/h7H,5-6H2,1-4H3,(H,11,14)(H,12,13),InChI=1S/C10H19NO4/c1-6(2)7(8(12)13)11-9(14)15-10(3,4)5/h6-7H,1-5H3,(H,11,14)(H,12,13),InChI=1S/C10H19NO4/c1-5-6-7(8(12)13)11-9(14)15-10(2,3)4/h7H,5-6H2,1-4H3,(H,11,14)(H,12,13),InChI=1S/C10H19NO4/c1-5(2)7(10(14)15)11-9(13)8(12)6(3)4/h5-8,12H,1-4H3,(H,11,13)(H,14,15),InChI=1S/C10H19NO4/c1-5-14-9(12)7(3)11-8(4)10(13)15-6-2/h7-8,11H,5-6H2,1-4H3,InChI=1S/C10H19NO4/c1-5-10(14)15-8(6-9(12)13)7-11(2,3)4/h8H,5-7H2,1-4H3 217.131408088,217.13353958409,217.13274548,217.13353958409,217.131408088,217.131408088,217.131408088,217.131408088,217.131408088,217.131408088,217.131408088,217.131408088,217.131408088,217.131408088 CNP0131976,CNP0080055,CNP0294600,CNP0180007,CNP0256206,CNP0015334,CNP0073685,CNP0355312,CNP0061729,CNP0051590,CNP0144154,CNP0147044,CNP0017592,CNP0082874 C10H19NO4,C13H17N2O+,C11H15N5,C13H17N2O+,C10H19NO4,C10H19NO4,C10H19NO4,C10H19NO4,C10H19NO4,C10H19NO4,C10H19NO4,C10H19NO4,C10H19NO4,C10H19NO4 nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan OCC1NC(CCC=C)C(O)C(O)C1O,O(C1=CC(=CC=2C1=CN3[N+]2CCCC3)C)C,N=1N=C2C=CC(=CN2N1)N3CCCCCC3,O1C=2C=CC=CC2CC1(C=3NCC[NH+]3)CC,O=C(NC1C(OC(OC)CC1OC)C)C,O=C(N1CCOCC(OCCOC)C1)C,O=C(OC(C(=O)N)C(C)C)C(O)C(C)C,O=C(NCCCCCOC(=O)C(O)C)C,O=C(OC(C)(C)C)NCC(C(=O)O)CC,O=C(OC(C)(C)C)NC(C(=O)O)C(C)C,O=C(OC(C)(C)C)NC(C(=O)O)CCC,O=C(O)C(NC(=O)C(O)C(C)C)C(C)C,O=C(OCC)C(NC(C(=O)OCC)C)C,O=C([O-])CC(OC(=O)CC)C[N+](C)(C)C 374,374,374,374,374,374,374,374,374,374,374,374,374,374 1.0,0.0064058823059644065,0.006084733667315196,0.005759785808425444,0.004964241682685779,0.004846687322002002,0.0042834388466447245,0.0043999264773930515,0.004277294354339745,0.004275540821553827,0.004313038541634362,0.004736599540670714,0.003956322576981406,0.003693773215675467 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CNP0330036,CNP0144924,CNP0395393,CNP0272899,CNP0175607,CNP0400127,CNP0183243,CNP0139812,CNP0339923,CNP0166484,CNP0433566,CNP0111709,CNP0391849,CNP0109213,CNP0146603,CNP0399688,CNP0237595,CNP0290622,CNP0292630,CNP0428890,CNP0154827,CNP0114705,CNP0188710,CNP0181098,CNP0310170,CNP0290595,CNP0126237,CNP0306523,CNP0369113,CNP0194072,CNP0262175,CNP0087280,CNP0308375,CNP0299505,CNP0186867,CNP0308639,CNP0423484,CNP0192657,CNP0323475,CNP0347316,CNP0257423,CNP0251224,CNP0262629,CNP0360333,CNP0252985,CNP0180850,CNP0140337,CNP0275711,CNP0105269,CNP0247766,CNP0256961,CNP0304838,CNP0181540,CNP0147523,CNP0086900,CNP0063054,CNP0031264,CNP0311059,CNP0435833,CNP0144600,CNP0275058,CNP0176789,CNP0361796,CNP0210689,CNP0143283,CNP0416064,CNP0081386,CNP0215738,CNP0113746,CNP0093144,CNP0273245,CNP0333234,CNP0236500,CNP0254829,CNP0215030,CNP0403648,CNP0204929,CNP0199704,CNP0338835,CNP0086877,CNP0308382,CNP0029636,CNP0222355,CNP0385342,CNP0433373,CNP0184938 C18H28O3,C18H28O3,C18H28O3,C18H28O3,C18H28O3,C18H28O3,C18H28O3,C18H28O3,C18H28O3,C18H28O3,C18H28O3,C18H28O3,C18H28O3,C18H28O3,C18H28O3,C18H28O3,C18H28O3,C18H28O3,C18H28O3,C18H28O3,C18H28O3,C18H28O3,C18H28O3,C18H28O3,C18H28O3,C18H28O3,C18H28O3,C18H28O3,C18H28O3,C18H28O3,C18H28O3,C18H28O3,C18H28O3,C18H28O3,C18H28O3,C18H28O3,C18H28O3,C18H28O3,C18H28O3,C18H28O3,C18H28O3,C18H28O3,C18H28O3,C18H28O3,C18H28O3,C18H28O3,C18H28O3,C18H28O3,C18H28O3,C18H28O3,C18H28O3,C18H28O3,C18H28O3,C18H28O3,C18H28O3,C21H26N+,C18H28O3,C18H28O3,C18H28O3,C18H28O3,C18H28O3,C18H28O3,C18H28O3,C18H28O3,C18H28O3,C18H28O3,C18H28O3,C18H28O3,C18H28O3,C18H28O3,C18H28O3,C18H28O3,C18H28O3,C18H28O3,C18H28O3,C18H28O3,C18H28O3,C18H28O3,C18H28O3,C18H28O3,C18H28O3,C18H28O3,C18H28O3,C18H28O3,C18H28O3,C18H28O3 nan,Pyrans,nan,nan,nan,Fatty Acyls,Fatty Acyls,Fatty Acyls,nan,nan,nan,nan,Fatty Acyls,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,Oxanes,Prenol lipids,nan,nan,Organooxygen compounds,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Oxanes,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Fatty Acyls,nan,nan,Prenol lipids,nan,nan,Fatty Acyls,nan,Fatty Acyls,nan,nan,nan 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CNP0415930,CNP0228945,CNP0254869,CNP0284656,CNP0214546,CNP0164636,CNP0201937,CNP0297230,CNP0121137,CNP0147261,CNP0136063,CNP0433949,CNP0087376,CNP0126074,CNP0081641,CNP0299819,CNP0371578,CNP0121028,CNP0235755,CNP0333541,CNP0275972,CNP0305044,CNP0072014,CNP0244491,CNP0290503,CNP0293564,CNP0199008,CNP0261109,CNP0053932,CNP0179416,CNP0197032,CNP0372367,CNP0423807,CNP0428733,CNP0428961,CNP0433737,CNP0084953,CNP0129495,CNP0182809,CNP0186441,CNP0192749,CNP0234143,CNP0247023,CNP0149502,CNP0266951,CNP0231851,CNP0323391,CNP0307846,CNP0081213,CNP0256388,CNP0198017,CNP0144469,CNP0211093,CNP0386724,CNP0426090,CNP0222610,CNP0183394,CNP0214249,CNP0287815,CNP0243521,CNP0213443,CNP0139288,CNP0137910,CNP0346606,CNP0251570,CNP0304800,CNP0204739,CNP0092342,CNP0416849,CNP0220717,CNP0252024,CNP0338839,CNP0371682,CNP0347650,CNP0089288,CNP0104006,CNP0093163,CNP0156398 C18H30O3,C18H30O3,C18H30O3,C18H30O3,C18H30O3,C18H30O3,C18H30O3,C18H30O3,C18H30O3,C18H30O3,C18H30O3,C18H30O3,C18H30O3,C18H30O3,C18H30O3,C18H30O3,C18H30O3,C18H30O3,C18H30O3,C18H30O3,C18H30O3,C18H30O3,C18H30O3,C18H30O3,C18H30O3,C18H30O3,C18H30O3,C18H30O3,C18H30O3,C18H30O3,C18H30O3,C18H30O3,C18H30O3,C18H30O3,C18H30O3,C18H30O3,C18H30O3,C18H30O3,C18H30O3,C18H30O3,C18H30O3,C18H30O3,C18H30O3,C18H30O3,C18H30O3,C18H30O3,C18H30O3,C18H30O3,C18H30O3,C18H30O3,C18H30O3,C18H30O3,C18H30O3,C18H30O3,C18H30O3,C18H30O3,C18H30O3,C18H30O3,C18H30O3,C18H30O3,C18H30O3,C18H30O3,C18H30O3,C18H30O3,C18H30O3,C18H30O3,C18H30O3,C18H30O3,C18H30O3,C18H30O3,C18H30O3,C18H30O3,C18H30O3,C18H30O3,C18H30O3,C18H30O3,C18H30O3,C17H30N2S nan,nan,nan,nan,nan,Fatty Acyls,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,Prenol lipids,nan,nan 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InChI=1S/C21H23NO3/c1-4-22(5-2)13-17-18(23)11-10-16-20(24)19(25-21(16)17)12-15-9-7-6-8-14(15)3/h6-12,23H,4-5,13H2,1-3H3/p+1,InChI=1S/C21H23NO3/c1-4-22(5-2)13-17-18(23)12-11-16-14(3)19(21(24)25-20(16)17)15-9-7-6-8-10-15/h6-12,23H,4-5,13H2,1-3H3/p+1,InChI=1S/C21H23NO3/c1-3-4-12-22(2)14-17-18(23)11-10-16-20(24)19(25-21(16)17)13-15-8-6-5-7-9-15/h5-11,13,23H,3-4,12,14H2,1-2H3/p+1,InChI=1S/C21H23NO3/c1-3-4-12-22(2)14-18-19(23)11-10-16-17(13-20(24)25-21(16)18)15-8-6-5-7-9-15/h5-11,13,23H,3-4,12,14H2,1-2H3/p+1,InChI=1S/C19H22N4O2/c1-22(2)16-7-5-14(6-8-16)12-23-10-9-15(13-23)18-20-21-19(25-18)17-4-3-11-24-17/h3-8,11,15H,9-10,12-13H2,1-2H3,InChI=1S/C19H22N4O2/c1-22(2)16-7-5-14(6-8-16)18-20-21-19(25-18)15-9-10-23(12-15)13-17-4-3-11-24-17/h3-8,11,15H,9-10,12-13H2,1-2H3,InChI=1S/C19H22N4O2/c24-17-7-3-6-16-13-8-12(10-23(16)17)9-22(11-13)19(25)18-14-4-1-2-5-15(14)20-21-18/h3,6-7,12-13H,1-2,4-5,8-11H2,(H,20,21),InChI=1S/C21H23NO3/c1-4-22(5-2)13-17-18(23)11-10-16-20(24)19(25-21(16)17)12-15-8-6-14(3)7-9-15/h6-12,23H,4-5,13H2,1-3H3/p+1,InChI=1S/C21H23NO3/c1-4-22(5-2)13-17-18(23)10-9-16-20(24)19(25-21(16)17)12-15-8-6-7-14(3)11-15/h6-12,23H,4-5,13H2,1-3H3/p+1,InChI=1S/C18H26O6/c1-3-4-5-6-7-8-13-11-14(19)16(21)18(24,15(13)20)10-9-12(2)17(22)23/h7-9,11,15-16,20-21,24H,3-6,10H2,1-2H3,(H,22,23),InChI=1S/C18H26O6/c1-4-5-6-7-8-9-14-10-16(21)18(24-13(3)20)17(22)15(14)11-23-12(2)19/h6-9,14-16,18,21H,4-5,10-11H2,1-3H3,InChI=1S/C18H26O6/c1-11(2)16(20)23-9-13-6-7-14(15(19)8-13)18(5,22)10-24-17(21)12(3)4/h6-8,11-12,19,22H,9-10H2,1-5H3,InChI=1S/C18H26O6/c1-3-5-6-12-16(20)23-15-11-8-7-10-13(19)17(21)14(9-4-2)24-18(15)22/h3,5-7,10,12-15,17,19,21H,4,8-9,11H2,1-2H3,InChI=1S/C18H26O6/c1-4-5-6-7-8-9-13-10-12-11-14(19)24-15(12)17(2,21)18(13,22)16(20)23-3/h10-11,15,21-22H,4-9H2,1-3H3,InChI=1S/C18H26O6/c1-11(2)16(20)23-9-18(22,10-24-17(21)12(3)4)14-7-6-13(5)8-15(14)19/h6-8,11-12,19,22H,9-10H2,1-5H3,InChI=1S/C17H26N2O3S/c1-3-5-11-18(12-6-4-2)13-14-19-17(20)15-9-7-8-10-16(15)23(19,21)22/h7-10H,3-6,11-14H2,1-2H3,InChI=1S/C18H26O6/c1-3-13(19)7-5-6-8-15(21)18-12(10-17(23)24-4-2)9-14(20)11-16(18)22/h9,11,13,19-20,22H,3-8,10H2,1-2H3,InChI=1S/C20H23N3S/c1-14-8-9-18-16(12-14)17-13-22(2)11-10-19(17)23(18)20(24)21-15-6-4-3-5-7-15/h3-9,12,17,19H,10-11,13H2,1-2H3,(H,21,24)/p+1,InChI=1S/C13H26N2O8/c1-15-5-2-4(14)7(17)12(8(5)18)23-13-11(21)10(20)9(19)6(3-16)22-13/h4-13,15-21H,2-3,14H2,1H3,InChI=1S/C17H26N2O3S/c1-3-13-12-19-9-8-14(13)10-15(19)11-18-23(20,21)17-6-4-16(22-2)5-7-17/h4-7,13-15,18H,3,8-12H2,1-2H3,InChI=1S/C16H25N3O5/c1-9(2)7-11-16(24)19-6-5-10(8-12(19)15(23)18-11)17-13(20)3-4-14(21)22/h9-12H,3-8H2,1-2H3,(H,17,20)(H,18,23)(H,21,22)/p-1,InChI=1S/C18H26O6/c1-11-4-2-5-13(19)6-3-7-14(20)8-12-9-15(21)10-16(22)17(12)18(23)24-11/h9-11,13-14,19-22H,2-8H2,1H3,InChI=1S/C18H26O6/c1-10(19)24-18(4)9-11-14-16(2,12(18)8-13(20)21)6-5-7-17(14,3)15(22)23-11/h11-12,14H,5-9H2,1-4H3,(H,20,21),InChI=1S/C19H22N4O2/c1-25-13-6-7-16-15(10-13)12(11-21-16)8-9-20-19(24)18-14-4-2-3-5-17(14)22-23-18/h6-7,10-11,21H,2-5,8-9H2,1H3,(H,20,24)(H,22,23),InChI=1S/C18H26O6/c1-9-11(13(19)23-15(9,3)4)17(7,21)18(8,22)12-10(2)16(5,6)24-14(12)20/h21-22H,1-8H3,InChI=1S/C19H22N4O2/c1-25-18-9-5-6-15(20-18)12-21-10-11-22-17(13-21)14-23(19(22)24)16-7-3-2-4-8-16/h2-9,17H,10-14H2,1H3,InChI=1S/C19H22N4O2/c1-25-18-8-7-15(11-20-18)12-21-9-10-22-17(13-21)14-23(19(22)24)16-5-3-2-4-6-16/h2-8,11,17H,9-10,12-14H2,1H3,InChI=1S/C19H22N4O2/c24-19-16-9-14(11-22(16)12-18-20-7-8-21-18)25-17-4-2-1-3-15(17)23(19)10-13-5-6-13/h1-4,7-8,13-14,16H,5-6,9-12H2,(H,20,21),InChI=1S/C19H22N4O2/c1-22-8-10-23(11-9-22)17-16(18(24)19(17)25)20-7-6-13-12-21-15-5-3-2-4-14(13)15/h2-5,12,20-21H,6-11H2,1H3,InChI=1S/C21H23NO3/c1-13-14(2)21(24)25-20-15(3)19(23)17(10-18(13)20)12-22(4)11-16-8-6-5-7-9-16/h5-10,23H,11-12H2,1-4H3/p+1,InChI=1S/C19H22N4O2/c1-13-5-6-17-16(8-13)22-18-12-25-11-15(23(17)18)10-20-9-14-4-3-7-21-19(14)24-2/h3-8,15,20H,9-12H2,1-2H3,InChI=1S/C19H22N4O2/c1-13-5-6-16-17(8-13)23-15(11-25-12-18(23)22-16)10-20-9-14-4-3-7-21-19(14)24-2/h3-8,15,20H,9-12H2,1-2H3,InChI=1S/C19H22N4O2/c1-13-3-5-17-16(7-13)22-18-12-25-11-15(23(17)18)10-20-8-14-4-6-19(24-2)21-9-14/h3-7,9,15,20H,8,10-12H2,1-2H3,InChI=1S/C17H26N2O3S/c1-17(21)7-8-19(10-12-5-6-12)15(13-4-3-9-23-13)16(17)18-14(20)11-22-2/h3-4,9,12,15-16,21H,5-8,10-11H2,1-2H3,(H,18,20),InChI=1S/C18H26O6/c1-10-6-5-7-18(3)16(24-18)15-14(13(8-10)22-11(2)19)12(9-21-4)17(20)23-15/h6,12-16H,5,7-9H2,1-4H3,InChI=1S/C19H22N4O2/c1-13-6-7-16-17(8-13)23-15(11-25-12-18(23)22-16)10-20-9-14-4-3-5-19(21-14)24-2/h3-8,15,20H,9-12H2,1-2H3,InChI=1S/C18H26O6/c1-9-5-14-11(12(8-22-4)17(20)24-14)6-13-16(9)15(23-10(2)19)7-18(13,3)21/h11-16,21H,1,5-8H2,2-4H3,InChI=1S/C18H26O6/c1-9-6-7-13(20)18(4)8-12(24-11(3)19)14(16(21)15(9)18)10(2)17(22)23-5/h6,12-16,20-21H,2,7-8H2,1,3-5H3,InChI=1S/C18H26O6/c19-15(11-6-3-7-13-17(21)22)9-4-1-2-5-10-16(20)12-8-14-18(23)24/h1-6,9-10,15-16,19-20H,7-8,11-14H2,(H,21,22)(H,23,24),InChI=1S/C18H26O6/c1-2-24-17(23)11-13-10-14(20)12-16(22)18(13)15(21)8-6-4-3-5-7-9-19/h10,12,19-20,22H,2-9,11H2,1H3,InChI=1S/C18H26O6/c1-10-5-6-17(8-19)15(3,7-10)24-14-12(21)13(23-11(2)20)16(17,4)18(14)9-22-18/h7,12-14,19,21H,5-6,8-9H2,1-4H3,InChI=1S/C18H26O6/c1-3-24-17(23)10-13-9-14(20)11-16(22)18(13)15(21)8-6-4-5-7-12(2)19/h9,11-12,19-20,22H,3-8,10H2,1-2H3,InChI=1S/C19H22N4O2/c1-13-6-7-17-16(8-13)22-18-12-25-11-15(23(17)18)10-20-9-14-4-3-5-19(21-14)24-2/h3-8,15,20H,9-12H2,1-2H3,InChI=1S/C21H23NO3/c23-19(17-6-7-20-21(14-17)25-13-12-24-20)9-11-22-10-8-18(15-22)16-4-2-1-3-5-16/h1-7,14,18H,8-13,15H2/p+1,InChI=1S/C19H22N4O2/c1-13-4-3-7-21-17(13)10-20-9-14-11-25-12-19-22-16-8-15(24-2)5-6-18(16)23(14)19/h3-8,14,20H,9-12H2,1-2H3,InChI=1S/C17H26N2O3S/c1-13(9-10-14-7-5-4-6-8-14)18-17(21)19-15(11-12-23-3)16(20)22-2/h4-8,13,15H,9-12H2,1-3H3,(H2,18,19,21),InChI=1S/C18H26O6/c1-7-13-8(2)14(19)10(4)17(24-13)11(5)15(20)9(3)16(21)12(6)18(22)23/h9,11-12,16,21H,7H2,1-6H3,(H,22,23),InChI=1S/C18H26O6/c1-4-11(2)18(23)12(3)5-6-13(19)7-14(20)8-16-9-15(21)10-17(22)24-16/h4-6,9-10,12-14,18-21,23H,7-8H2,1-3H3,InChI=1S/C18H26O6/c1-16(10-15(23)24)11-4-5-13(20)18(3,9-7-14(21)22)17(11,2)8-6-12(16)19/h11H,4-10H2,1-3H3,(H,21,22)(H,23,24),InChI=1S/C18H26O6/c1-10-5-6-17(8-22-11(2)19)15(3,7-10)24-14-12(20)13(21)16(17,4)18(14)9-23-18/h7,12-14,20-21H,5-6,8-9H2,1-4H3,InChI=1S/C19H22N4O2/c24-19(20-6-3-7-23-8-10-25-11-9-23)17-12-15-14-4-1-2-5-16(14)22-18(15)13-21-17/h1-2,4-5,12-13,22H,3,6-11H2,(H,20,24),InChI=1S/C18H26O6/c1-8-18(9-22-15(19)12(2)3,10-23-16(20)13(4)5)11-24-17(21)14(6)7/h2,4,6,8-11H2,1,3,5,7H3,InChI=1S/C19H22N4O2/c1-25-15-8-6-14(7-9-15)10-11-21-19-22-17-5-3-2-4-16(17)18(23-19)20-12-13-24/h2-9,24H,10-13H2,1H3,(H2,20,21,22,23),InChI=1S/C19H22N4O2/c24-14-16(13-15-7-2-1-3-8-15)20-19(25)11-6-10-18-22-21-17-9-4-5-12-23(17)18/h1-5,7-9,12,16,24H,6,10-11,13-14H2,(H,20,25) 338.17507004809,338.17507004809,338.17507004809,338.17507004809,338.174275944,338.174275944,338.174275944,338.17507004809,338.17507004809,338.172938552,338.172938552,338.172938552,338.172938552,338.17293855199995,338.172938552,338.166413692,338.172938552,338.16854518809,338.16891579199995,338.166413692,338.17214444791,338.17293855199995,338.17293855199995,338.174275944,338.172938552,338.174275944,338.174275944,338.174275944,338.174275944,338.17507004809,338.174275944,338.174275944,338.174275944,338.166413692,338.172938552,338.174275944,338.172938552,338.17293855199995,338.17293855199995,338.172938552,338.172938552,338.172938552,338.174275944,338.17507004809,338.174275944,338.16641369200005,338.172938552,338.172938552,338.17293855199995,338.172938552,338.174275944,338.172938552,338.174275944,338.174275944 CNP0229600,CNP0221062,CNP0023257,CNP0117842,CNP0049719,CNP0010641,CNP0383952,CNP0043896,CNP0206750,CNP0072426,CNP0113053,CNP0185794,CNP0227901,CNP0239035,CNP0331517,CNP0369889,CNP0193938,CNP0147764,CNP0304396,CNP0011364,CNP0289028,CNP0104108,CNP0208557,CNP0106365,CNP0301720,CNP0124435,CNP0359844,CNP0105628,CNP0397987,CNP0033921,CNP0014274,CNP0014349,CNP0014389,CNP0016135,CNP0086838,CNP0113911,CNP0116246,CNP0140811,CNP0162304,CNP0180779,CNP0184373,CNP0206194,CNP0229588,CNP0237670,CNP0239514,CNP0282329,CNP0297408,CNP0304721,CNP0330099,CNP0331098,CNP0375936,CNP0384882,CNP0396406,CNP0410038 C21H24NO3+,C21H24NO3+,C21H24NO3+,C21H24NO3+,C19H22N4O2,C19H22N4O2,C19H22N4O2,C21H24NO3+,C21H24NO3+,C18H26O6,C18H26O6,C18H26O6,C18H26O6,C18H26O6,C18H26O6,C17H26N2O3S,C18H26O6,C20H24N3S+,C13H26N2O8,C17H26N2O3S,C16H24N3O5-,C18H26O6,C18H26O6,C19H22N4O2,C18H26O6,C19H22N4O2,C19H22N4O2,C19H22N4O2,C19H22N4O2,C21H24NO3+,C19H22N4O2,C19H22N4O2,C19H22N4O2,C17H26N2O3S,C18H26O6,C19H22N4O2,C18H26O6,C18H26O6,C18H26O6,C18H26O6,C18H26O6,C18H26O6,C19H22N4O2,C21H24NO3+,C19H22N4O2,C17H26N2O3S,C18H26O6,C18H26O6,C18H26O6,C18H26O6,C19H22N4O2,C18H26O6,C19H22N4O2,C19H22N4O2 nan,nan,nan,nan,nan,nan,nan,nan,nan,Fatty Acyls,nan,nan,nan,nan,nan,Benzothiazoles,nan,nan,nan,nan,nan,nan,Carboxylic acids and derivatives,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Carboxylic acids and derivatives,nan,Fatty Acyls,nan,nan,nan,nan,nan,nan O=C1C(OC=2C1=CC=C(O)C2C[NH+](CC)CC)=CC=3C=CC=CC3C,O=C1OC2=C(C=CC(O)=C2C[NH+](CC)CC)C(=C1C=3C=CC=CC3)C,O=C1C(OC=2C1=CC=C(O)C2C[NH+](C)CCCC)=CC=3C=CC=CC3,O=C1OC2=C(C=CC(O)=C2C[NH+](C)CCCC)C(=C1)C=3C=CC=CC3,N=1N=C(OC1C=2OC=CC2)C3CN(CC4=CC=C(C=C4)N(C)C)CC3,N=1N=C(OC1C=2C=CC(=CC2)N(C)C)C3CN(CC=4OC=CC4)CC3,O=C1C=CC=C2N1CC3CN(C(=O)C4=NNC5=C4CCCC5)CC2C3,O=C1C(OC=2C1=CC=C(O)C2C[NH+](CC)CC)=CC3=CC=C(C=C3)C,O=C1C(OC=2C1=CC=C(O)C2C[NH+](CC)CC)=CC3=CC=CC(=C3)C,O=C(O)C(=CCC1(O)C(O)C(=O)C=C(C=CCCCCC)C1O)C,O=C(OCC1C(=O)C(OC(=O)C)C(O)CC1C=CC=CCCC)C,O=C(OCC1=CC=C(C(O)=C1)C(O)(C)COC(=O)C(C)C)C(C)C,O=C(OC1C(=O)OC(CCC)C(O)C(O)C=CCC1)C=CC=CC,O=C1OC2C(=C1)C=C(CCCCCCC)C(O)(C(=O)OC)C2(O)C,O=C(OCC(O)(C1=CC=C(C=C1O)C)COC(=O)C(C)C)C(C)C,O=C1C=2C=CC=CC2S(=O)(=O)N1CCN(CCCC)CCCC,O=C(OCC)CC=1C=C(O)C=C(O)C1C(=O)CCCCC(O)CC,S=C(NC=1C=CC=CC1)N2C3=CC=C(C=C3C4C[NH+](C)CCC24)C,OCC1OC(OC2C(O)C(N)CC(NC)C2O)C(O)C(O)C1O,O=S(=O)(NCC1N2CCC(C1)C(C2)CC)C3=CC=C(OC)C=C3,O=C([O-])CCC(=O)NC1CCN2C(=O)C(NC(=O)C2C1)CC(C)C,O=C1OC(C)CCCC(O)CCCC(O)CC=2C=C(O)C=C(O)C12,O=C(OC1(C)CC2OC(=O)C3(C)CCCC(C)(C1CC(=O)O)C23)C,O=C(NCCC1=CNC=2C=CC(OC)=CC21)C3=NNC4=C3CCCC4,O=C1OC(C(=C1C(O)(C)C(O)(C=2C(=O)OC(C2C)(C)C)C)C)(C)C,O=C1N(C=2C=CC=CC2)CC3N1CCN(CC4=NC(OC)=CC=C4)C3,O=C1N(C=2C=CC=CC2)CC3N1CCN(CC4=CN=C(OC)C=C4)C3,O=C1N(C=2C=CC=CC2OC3CN(CC4=NC=CN4)C1C3)CC5CC5,O=C1C(=O)C(=C1NCCC2=CNC=3C=CC=CC32)N4CCN(C)CC4,O=C1OC2=C(C=C(C(O)=C2C)C[NH+](C)CC=3C=CC=CC3)C(=C1C)C,N=1C=CC=C(C1OC)CNCC2N3C(=NC=4C=C(C=CC43)C)COC2,N=1C=CC=C(C1OC)CNCC2N3C(=NC=4C=CC(=CC43)C)COC2,N=1C=C(C=CC1OC)CNCC2N3C(=NC=4C=C(C=CC43)C)COC2,O=C(NC1C(C=2SC=CC2)N(CCC1(O)C)CC3CC3)COC,O=C(OC1CC(=CCCC2(OC2C3OC(=O)C(COC)C13)C)C)C,N=1C(OC)=CC=CC1CNCC2N3C(=NC=4C=CC(=CC43)C)COC2,O=C(OC1CC(O)(C)C2CC3C(OC(=O)C3COC)CC(=C)C12)C,O=C(OC)C(=C)C1C(O)C2C(=CCC(O)C2(C)CC1OC(=O)C)C,O=C(O)CCC=CCC(O)C=CC=CC=CC(O)CCCC(=O)O,O=C(OCC)CC=1C=C(O)C=C(O)C1C(=O)CCCCCCCO,O=C(OC1C(O)C2OC3(C=C(C)CCC3(CO)C1(C)C42OC4)C)C,O=C(OCC)CC=1C=C(O)C=C(O)C1C(=O)CCCCCC(O)C,N=1C(OC)=CC=CC1CNCC2N3C(=NC=4C=C(C=CC43)C)COC2,O=C(C1=CC=C2OCCOC2=C1)CC[NH+]3CCC(C=4C=CC=CC4)C3,N=1C=CC=C(C1CNCC2N3C(=NC=4C=C(OC)C=CC43)COC2)C,O=C(OC)C(NC(=O)NC(C)CCC=1C=CC=CC1)CCSC,O=C1C(=C(OC(=C1C)C(C(=O)C(C)C(O)C(C(=O)O)C)C)CC)C,O=C1OC(=CC(O)=C1)CC(O)CC(O)C=CC(C)C(O)C(=CC)C,O=C(O)CCC1(C(=O)CCC2C(C(=O)CCC21C)(C)CC(=O)O)C,O=C(OCC12CCC(=CC2(OC3C(O)C(O)C1(C)C43OC4)C)C)C,O=C(NCCCN1CCOCC1)C2=NC=C3NC=4C=CC=CC4C3=C2,O=C(OCC(COC(=O)C(=C)C)(COC(=O)C(=C)C)CC)C(=C)C,OCCNC=1N=C(N=C2C=CC=CC21)NCCC3=CC=C(OC)C=C3,O=C(NC(CO)CC=1C=CC=CC1)CCCC2=NN=C3C=CC=CN32 830,830,830,830,830,830,830,830,830,830,830,830,830,830,830,830,830,830,830,830,830,830,830,830,830,830,830,830,830,830,830,830,830,830,830,830,830,830,830,830,830,830,830,830,830,830,830,830,830,830,830,830,830,830 1.0,0.011757908473452944,0.011707470972960276,0.011658817024140917,0.011462499503308812,0.011261422875982424,0.010703640727121494,0.009782507002001218,0.009788196467793683,0.011491803481737709,0.011616236978136346,0.009644551275426929,0.012833054441528538,0.012901427180159483,0.00968039678432664,0.00952950738363933,0.009732246237998841,0.008993152571682001,0.009177790176957783,0.008867777754926599,0.008955007917527374,0.008963513953120473,0.009888986156534106,0.008801024111144595,0.011887649806934759,0.007705915725822458,0.007694634299596067,0.007732542104351231,0.007656837136496307,0.007645427306751555,0.005664435045882302,0.0056670905240706095,0.005661866965025263,0.005702051858309006,0.008142107747736224,0.005668420332275681,0.007676920193423465,0.008989175877020483,0.006986379704586335,0.005887864403408013,0.007770688878939535,0.005887864403408013,0.005665774406271886,0.005685988722555169,0.00568271936850739,0.005766790898540651,0.005819338683126695,0.005854842831980474,0.006173058516651868,0.007751367248513924,0.005679945020894356,0.006485499016050512,0.005643782023972672,0.00567938732200325 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C22H28O4,C22H28O4,C22H28O4,C22H28O4,C22H28O4,C22H28O4,C22H28O4,C22H28O4,C22H28O4,C22H28O4,C22H28O4,C22H28O4,C22H28O4,C22H28O4,C22H28O4,C22H28O4,C22H28O4,C22H28O4,C22H28O4,C22H28O4,C22H28O4,C22H28O4,C22H28O4,C22H28O4,C22H28O4,C22H28O4,C22H28O4,C22H28O4,C22H28O4,C22H28O4,C22H28O4,C22H28O4,C22H28O4,C22H28O4,C22H28O4,C22H28O4,C22H28O4,C22H28O4,C22H28O4,C22H28O4,C20H26N3O3+,C20H26N3O3+,C22H28O4,C22H28O4,C22H28O4,C20H26N3O3+,C22H28O4,C22H28O4,C18H24N6O2,C18H24N6O2,C22H28O4,C22H28O4,C22H28O4,C22H28O4,C22H28O4,C22H28O4,C22H28O4,C22H28O4,C17H28N2O6,C17H28N2O6,C23H24N4,C17H28N2O6,C22H28O4,C22H28O4,C18H32N2OS2,C22H28O4,C22H28O4,C22H28O4,C18H32N2OS2 nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Steroids and steroid derivatives,Benzofurans,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Flavonoids,nan,nan,nan,Stilbenes,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan 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1.0 InChI=1S/C12H14O4/c1-3-15-11(13)9-7-5-6-8-10(9)12(14)16-4-2/h5-8H,3-4H2,1-2H3 CCMSLIB00003135032 Benzene and substituted derivatives CCOC(=O)C1=CC=CC=C1C(=O)OCC 629 1.0 1.0,1.0 InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3,InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3 , CCMSLIB00003138626,CCMSLIB00003138626 , Benzene and substituted derivatives,Benzene and substituted derivatives CCCCOC(=O)C1=CC=CC=C1C(=O)OCCCC,CCCCOC(=O)C1=CC=CC=C1C(=O)OCCCC 1353,1353 1.0,1.0 1.0 InChI=1S/C12H14O4/c1-3-15-11(13)9-7-5-6-8-10(9)12(14)16-4-2/h5-8H,3-4H2,1-2H3 CCMSLIB00003135405 Benzene and substituted derivatives CCOC(=O)C1=CC=CC=C1C(=O)OCC 636 1.0 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294.146723804,294.14672380400003,294.14672380400003,294.14672380400003,294.14672380400003,294.146723804,294.146723804,294.146723804,294.146723804,294.146723804,294.14672380400003,294.14672380400003,294.144038436,294.146723804,294.14672380400003,294.14672380400003,294.146723804,294.14672380400003,294.14672380400003,294.146723804,294.14672380400003,294.14483254009,294.14672380400003,294.14672380400003,294.14672380400003,294.14672380400003,294.144279192,294.14672380400003,294.14672380400003,294.14672380400003,294.146723804,294.146723804,294.14995245991,294.14672380400003,294.14672380400003,294.146723804,294.14672380400003,294.14672380400003,294.14672380400003,294.14672380400003,294.14672380400003,294.14672380400003,294.14885530009,294.146723804,294.146723804,294.14672380400003,294.14672380400003,294.146723804,294.14672380400003,294.148061196,294.14672380400003,294.146723804,294.14672380400003,294.148061196,294.14672380400003,294.144038436,294.14672380400003,294.146723804,294.14672380400003,294.146723804,294.14672380400003,294.14672380400003,294.14885530009,294.14885530009,294.146723804,294.146723804,294.14672380400003,294.146723804,294.14672380400003,294.14672380400003,294.14995245991,294.148061196,294.146723804,294.14672380400003,294.146723804,294.144038436,294.146723804,294.14672380400003,294.14672380400003,294.146723804,294.148061196,294.14672380400003,294.14672380400003,294.148061196,294.148061196,294.148061196,294.146723804,294.14672380400003,294.14672380400003 CNP0081922,CNP0325495,CNP0307523,CNP0304616,CNP0137791,CNP0177602,CNP0187963,CNP0188450,CNP0257975,CNP0280917,CNP0292395,CNP0306464,CNP0152354,CNP0313958,CNP0078023,CNP0104614,CNP0357057,CNP0079688,CNP0131672,CNP0313383,CNP0103776,CNP0218362,CNP0122197,CNP0228005,CNP0311739,CNP0351291,CNP0177469,CNP0155963,CNP0333545,CNP0075050,CNP0113863,CNP0421603,CNP0067700,CNP0426075,CNP0214452,CNP0136718,CNP0148013,CNP0203322,CNP0116724,CNP0408945,CNP0276040,CNP0103300,CNP0408300,CNP0318967,CNP0429592,CNP0258249,CNP0074082,CNP0198154,CNP0272374,CNP0294277,CNP0162107,CNP0321148,CNP0157421,CNP0158031,CNP0156344,CNP0357950,CNP0121761,CNP0135606,CNP0212974,CNP0297494,CNP0369371,CNP0372189,CNP0277663,CNP0046040,CNP0328304,CNP0245868,CNP0184183,CNP0367438,CNP0136113,CNP0110622,CNP0274296,CNP0197426,CNP0432946,CNP0138737,CNP0169189,CNP0172708,CNP0319799,CNP0181461,CNP0114378,CNP0272398,CNP0423225,CNP0280823,CNP0194187,CNP0111576,CNP0398479,CNP0422806,CNP0215743,CNP0179836,CNP0299797 C16H22O5,C16H22O5,C16H22O5,C16H22O5,C16H22O5,C16H22O5,C16H22O5,C16H22O5,C16H22O5,C16H22O5,C16H22O5,C16H22O5,C12H18N6O3,C16H22O5,C16H22O5,C16H22O5,C16H22O5,C16H22O5,C16H22O5,C16H22O5,C16H22O5,C14H20N3O4+,C16H22O5,C16H22O5,C16H22O5,C16H22O5,C14H21F3O3,C16H22O5,C16H22O5,C16H22O5,C16H22O5,C16H22O5,C19H20NO2-,C16H22O5,C16H22O5,C16H22O5,C16H22O5,C16H22O5,C16H22O5,C16H22O5,C16H22O5,C16H22O5,C19H20NO2+,C16H22O5,C16H22O5,C16H22O5,C16H22O5,C16H22O5,C16H22O5,C17H18N4O,C16H22O5,C16H22O5,C16H22O5,C17H18N4O,C16H22O5,C12H18N6O3,C16H22O5,C16H22O5,C16H22O5,C16H22O5,C16H22O5,C16H22O5,C19H20NO2+,C19H20NO2+,C16H22O5,C16H22O5,C16H22O5,C16H22O5,C16H22O5,C16H22O5,C19H20NO2-,C17H18N4O,C16H22O5,C16H22O5,C16H22O5,C12H18N6O3,C16H22O5,C16H22O5,C16H22O5,C16H22O5,C17H18N4O,C16H22O5,C16H22O5,C17H18N4O,C17H18N4O,C17H18N4O,C16H22O5,C16H22O5,C16H22O5 nan,Organooxygen compounds,nan,nan,nan,nan,nan,nan,nan,nan,nan,Organooxygen compounds,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,Organooxygen compounds,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Oxepanes,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan O=C(O)C=1C=CC=CC1C(=O)OCC(CC)CCC(O)C,O=C(O)CC=1C=C(O)C=C(O)C1C(=O)CCCCCCC,O=C1OC(C2=C(O)C(O)=C(O)C=C2C1)CCCCCCC,O=C(OCC)CC=1C=C(O)C=C(O)C1C(=O)CCCCC,O=C1OC(C=2C(O)=CC(O)=CC2C1)CCCCC(O)CC,O=C1OC(C)CCC(O)CCCCC=2C=C(O)C=C(O)C12,O=C1OC(C=2C(O)=CC(O)=CC2C1)CCCCCC(O)C,O=C1OC(C)CC(O)CCCCCC=2C=C(O)C=C(O)C12,O=C1OC(C)C(O)CCCCCCC=2C=C(O)C=C(O)C12,O=C1OC(C)CCCC(O)CCCC=2C=C(O)C=C(O)C12,O=C1OC(C)CCCCCC(O)C=2C(O)=CC(O)=CC2C1,O=C(OC)C=1C=C(O)C=C(O)C1C(=O)CCCCCCC,O=C(NC1=CC=C(C=C1)[N+](=O)[O-])C(N)CCCNC(=N)N,O=C(O)C1=CCC2C(=CC(O)C(CC12)C(C)C)C(=O)OC,O=C1OC2C=C(C)CCC(OC)C(C(=O)C(O)C2C1=C)C,O=C1OC(CC2=C1C(O)=C(C(O)=C2C)C)CCC(O)CC,O=C1OC(CC2=C1C(O)=C(C(O)=C2C)C)CCCC(O)C,O=C1OC(CC=2C=C(OC)C=C(OC)C12)CC(O)CCC,O=C(OC)C1=CC(O)=C(C=C1O)C(C)CC(=O)CC(C)C,O=C1C2=COC(=C2C(OC)(C)C3CC(C)(C)C(O)C13)CO,O=C1C(=CC23OCOC3(OC(C2)C(OC)(C)C)C1)CC=C,O=C(N)NC1C2=C(OC)C=3OCOC3C=C2CC[N+]1(C)C,O=C1OC2(O)C(C(=O)CC(C)CC(OC)C=C(C)C2)=C1C,O=C(OCC=CC1=CC(OC)=C(O)C(OC)=C1)CC(C)C,O=CC=1C(=O)OC(=CC1OC)C(=O)CCCCCCCC,O=C(C=1C=C(C=2OC(O)(CC(O)C)C(C)CC2C1O)C)C,O=C(C(C(=O)CC(F)(F)F)=C(O)CCCCCCC)C,O=C1C2=C(OC(C)(C)C1)C3=CC(OC3C(O)C2)C(O)(C)C,O=C(C1=C(O)C=C(OCC=C(C)CO)C=C1O)C(C)CC,O=C(OC=CC1=CC(OC)=C(OC)C(OC)=C1)CC(C)C,O=C1OC2(OC)C(=C1C)C(O)C3(C)C(C)CCC4OC43C2,O=C1C=2C=C(C=C(C2CC(C1O)C(O)(C)C)CO)COC,O=C([O-])C1=CC=C(N=CC2=CC=C(C=C2)CCCCC)C=C1,O=C1OC2CC3(OC3CCC(=CC4OC(OC)C1C42)C)C,O=C1OC(C=CC=CCC)(C(OC)=C1C(=O)CC(O)C)C,O=C(C1=C(OC)OC(C=CC=CCC)(C1=O)C)CC(O)C,O=C1OC2CC(C)C3CCC(O)C3C(OC(=O)C)C2C1=C,O=C(C1=CC(OC)=C(OCC=C(C)C)C(OC)=C1O)CC,O=C(OC1=C(OC)C=C(C=CCO)C=C1OC)CC(C)C,O=C(OC1=C(OC)C=C(C=CCO)C=C1OC)C(C)CC,O=C1C2CC(O)C3OC3(CC=C(C)C)C2OC1(O)C(=C)C,O=C1OC2CC(C)C3C(OC)CC(=O)C3(C)C(O)C2C1=C,O=C(C1=CC=C(OC)C=C1)C[N+]2=C(C=3C=CC=CC3CC2)C,O=C1OC2C(CCC(C)C3(O)C=CC(=O)C23C)C1COC,O=C1C2=C(OC3(C)CCC(C(=O)C)C3C2)C(O)CC1OC,O=C1C(=C(OC(C(=CC(=C)C(OO)CC)C)=C1C)OC)C,O=C(C=C(O)C(C)CC1=C(OC)C(=C(O)C=C1CO)C)C,O=C(C=C(O)C)C(C)CC1=C(OC)C(=C(O)C=C1CO)C,OC(C1=C(OC)C(OC)=C(OC)C=2C=CC(OC21)(C)C)C,N1=CC=CC=2N=C3N(C12)C(COC3)CNCC=4C=CC=CC4,O=C1C(=C(C(=O)C(=C1C)CCC(O)(C)CCC(=O)O)C)C,O=C1C=2C(=CC=C(C2CC(C1O)C(O)(C)C)CO)COC,O=C1OC2CC(C)C3CCC(OC(=O)C)C3C(O)C2C1=C,O=C1C=2C=3C=CC=CC3N(C2CCN1CC=4N=CNC4C)C,O=C(OC)C1=CCCC(CO)CC2OC(=O)C(=C)C2CC1,OCC(O)CN1C=NC(N)=C2N=C(N=C21)N3CCOCC3,O=C1OC2CC(C)C3C4OC4C(O)C3(C)C(O)(C)C2C1=C,O=C(O)C1(C)CCCC2(C)C1C=CC3(OC(=O)CC32)CO,O=C(OC)C1(C)CC2CC3(O)C(=O)C(O)=C(C)C3(C)C2C1,O=C(O)C1(C)CCCC2(C)C1CC=C3COC(=O)CC32O,O=C(OC)C=C(C=CC1(O)C2(OCC1(C)CC(=O)C2)C)C,O=C(O)C1(C)CCCC2(C)C1C=CC3(O)COC(=O)CC32,O1C=2C=C3C4=C(C2OC1)C5=CC=CC=C5CC4[N+](C)(C)CC3,O1C=2C=C(C=3C=CC=4C=CC=CC4C3C2OC1)CC[NH+](C)C,O=C(OC)C(=C)C1CCC2(C(=O)C=CC(O)(C)C2C1O)C,O=C1OC2(OC)C(=C1C)C3C(C(=O)C)CCC3C(O)(C)C2,O=C(O)OC1C(=O)CCC23OC3CCC(C)C2(C=C1C)C,O=C1OCC23C1=CCCC2C(C)(CC(=O)O)C(C)C(O)C3,O=C(OC1C(O)CC2=CC(O)=C(C(=O)C)CC2(C)C1C)C,O=C(OC)C1=CCC2C(OC(=O)C2C)CC3(OC3CC1)C,O=C([O-])CC1=CC=C2C(=C1)C=3C=CC=CC3N2CCC(C)C,N=1N=C(OC1C)C2CN(CC3=CN=C4C=CC=CC4=C3)CC2,O=C(OC1OC=CC21CC3=CC(OO)CCC3C2(C)C)C,O=C1OC2C(=O)C(=C3CC(O)C(O)(C)C3C(C)C2C1C)C,O=C(OC)C=CC=1OC(=C(C1C)C)CCCCC(=O)OC,OCC1OC(N2C=NC=3C2=NC=NC3N(C)C)C(O)C1N,O=C1OC2(OC)C(=C1)C(C(=O)O)C3(C)CCC(C)C3(C)C2,O=C(OC1CC(C)C2(C)C(C(=O)C)C(=O)CCC32OC13)C,OC(C=1C(OC)=C(OC)C=2OC(C=CC2C1OC)(C)C)C,O=C1OC2(O)C(=C1C)CC3C(OC)(C)C4CC4C3(C)C2O,N=1C=CC=C(C1)CNCC2N3C(=NC=4C=CC=CC43)COC2,O=C1OCC(O)C1(C)C(O)CC(O)CCC=2C=CC=CC2,O=C1OC2C(C1=C)CCC(O)(C)C3(OC)C=CC(O)(C)C23,N=1C(=NC=2C=CC=CC2C1N)NCCC3=CC=C(OC)C=C3,N=1C(=NC=2C=CC=CC2C1N)NCCC=3C=CC=CC3OC,N=1C(=NC=2C=CC=CC2C1N)NCCC=3C=CC=C(OC)C3,O=C1OC2C3C(=C)C(O)CC3C(=C)CC(O)C2C1COC,O=C(O)C(=C1CC2(C)C(C(=O)C=CC2CC1(O)OC)C)C,O=C1OC2CC(C3=C(C(=O)CC3C(O)C2C1COC)C)C 763,763,763,763,763,763,763,763,763,763,763,763,763,763,763,763,763,763,763,763,763,763,763,763,763,763,763,763,763,763,763,763,763,763,763,763,763,763,763,763,763,763,763,763,763,763,763,763,763,763,763,763,763,763,763,763,763,763,763,763,763,763,763,763,763,763,763,763,763,763,763,763,763,763,763,763,763,763,763,763,763,763,763,763,763,763,763,763,763 1.0,0.5031371159709235,0.4755163783857591,0.4655840484584565,0.47860734365931457,0.526971676295114,0.4794334616273737,0.5251108770731652,0.5253077873312679,0.5254250122651698,0.47050944231179975,0.4866091944216672,0.43728161171038454,0.43805615623685906,0.43469047099848385,0.4641120112540977,0.4654421967826236,0.45751807860080107,0.4427615135319659,0.4244292842393955,0.4163720830593389,0.40877943563365016,0.4227506293719408,0.4176876455626755,0.4072002071561792,0.41053063579402693,0.3973927007771516,0.3938793290883725,0.3942975471268535,0.3836365621253714,0.37899874045302034,0.38731577072448503,0.3767320036529704,0.3652689159424613,0.3515664035376034,0.3502079654930216,0.348852174419892,0.34172058256498317,0.3323770790883469,0.3323770790883469,0.32592910672858255,0.33320246516428387,0.323504092008499,0.32888828929592073,0.3213589345817925,0.3110211894723097,0.3180204351116721,0.3179267461104622,0.3080468173835294,0.302728716352646,0.31575416150578056,0.32778375749454686,0.31572610797021733,0.2995363713584504,0.3192113958719124,0.2963284221683893,0.3131832060850872,0.3161454581358465,0.3127097440594824,0.31599749018594814,0.31093490297688897,0.3157950473244011,0.29724125848208266,0.29993604332732243,0.315207021839469,0.3076498543417976,0.308344760898426,0.31457012911022936,0.3086395134359763,0.309120274780362,0.29443976572558533,0.2831494980829047,0.2863895639087647,0.29462554843025773,0.28312199062992727,0.2752231230544723,0.2869126695467458,0.2817521199620958,0.274060410929871,0.28203545000443114,0.2673589990141927,0.2854421141969874,0.2751522163541149,0.2615180468263059,0.2616265304431855,0.2613905722151818,0.2722149624816048,0.2693984004899309,0.26762150372421273 1.0,1.0 InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3,InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3 , CCMSLIB00005738172,CCMSLIB00005738172 , Benzene and substituted derivatives,Benzene and substituted derivatives CCCCOC(=O)c1ccccc1C(=O)OCCCC,CCCCOC(=O)c1ccccc1C(=O)OCCCC 1030,1030 1.0,1.0 1.0,0.875226392811933,0.8048335705565349,0.479604146493401,0.4718319747652881,0.4407467322529033,0.3961861499482574,0.3679362136251033,0.3175857188080447,0.2898378582295928,0.2447375962001087,0.2083388562711618,0.1881640722866666,0.171159835645649,0.1537633861397132,0.1438848397990522,0.1438848397990522,0.1252576087353133,0.1069383650497676,0.1044489776413932,0.0369116523579151 InChI=1S/C16H25NO4/c1-2-3-4-5-6-7-8-9-13(18)12-15(19)17-14-10-11-21-16(14)20/h7-8,14H,2-6,9-12H2,1H3,(H,17,19),InChI=1S/C16H25NO4/c1-12(2)17-10-14(18)11-21-15-7-4-13(5-8-15)6-9-16(19)20-3/h4-5,7-8,12,14,17-18H,6,9-11H2,1-3H3,InChI=1S/C16H25NO4/c1-9-7-10(2)13(11(3)16(4,20)8-9)14-12(18)5-6-17(21)15(14)19/h5-6,9-11,13,18,20-21H,7-8H2,1-4H3,InChI=1S/C16H25NO4/c1-5-6-7-8-9-10(2)14(19)12-15(20)13(11(3)18)17(4)16(12)21/h5-6,10-11,13,18-19H,7-9H2,1-4H3,InChI=1S/C16H25NO4/c1-13-10-11-14(21-20-13)8-6-4-5-7-9-15(18)17-12-16(2,3)19/h6-11,13-14,19H,4-5,12H2,1-3H3,(H,17,18),InChI=1S/C16H25NO4/c1-7-20-15(18)13-10(5)17-11(6)14(12(13)9(3)4)16(19)21-8-2/h9,12,17H,7-8H2,1-6H3,InChI=1S/C17H21N5/c1-13(2)8-9-22-12-21-15-16(19-11-20-17(15)22)18-10-14-6-4-3-5-7-14/h3-7,11-13H,8-10H2,1-2H3,(H,18,19,20),InChI=1S/C16H25NO4/c1-13(18)8-4-5-9-14(19)10-6-7-11-15(20)17-12-16(2,3)21/h4-5,7-9,11,13,18,21H,6,10,12H2,1-3H3,(H,17,20),InChI=1S/C16H25NO4/c1-13(18)8-4-5-9-14(19)10-6-7-11-15(20)17-12-16(2,3)21/h4-5,7-9,11,14,19,21H,6,10,12H2,1-3H3,(H,17,20),InChI=1S/C16H25NO4/c1-3-11(18)10-5-6-12-14-13-9(2)15(19)21-16(13,20-12)7-4-8-17(10)14/h9-14,18H,3-8H2,1-2H3,InChI=1S/C16H25NO4/c1-5-10(3)16(19)20-12-7-11-8-14(21-15(18)6-2)13(9-12)17(11)4/h5,11-14H,6-9H2,1-4H3,InChI=1S/C16H25NO4/c1-10-9-15-11-4-2-6-17(15,21)7-3-5-16(15,20)12(14(10)19)8-13(11)18/h10-12,14,19-20H,2-9H2,1H3,InChI=1S/C16H25NO4/c1-10-9-16-14(20)4-2-6-17(16)7-3-5-15(16,21)12(18)8-11(14)13(10)19/h10-11,13,19-21H,2-9H2,1H3,InChI=1S/C16H25NO4/c1-11-8-12-9-13(18)15(20)5-3-7-17(21)6-2-4-14(12,19)16(15,17)10-11/h11-12,19-20H,2-10H2,1H3,InChI=1S/C16H25NO4/c1-10-8-12(18)15-4-2-6-17(21)7-3-5-16(15,17)13(19)9-11(15)14(10)20/h10-12,14,18,20H,2-9H2,1H3,InChI=1S/C16H25NO4/c1-20-11-16(7-14(18)15(19)8-16)10-17-9-12-3-5-13(21-2)6-4-12/h3-6,14-15,17-19H,7-11H2,1-2H3,InChI=1S/C16H25NO4/c1-20-11-16(7-14(18)15(19)8-16)10-17-9-12-4-3-5-13(6-12)21-2/h3-6,14-15,17-19H,7-11H2,1-2H3,InChI=1S/C16H25NO4/c1-18-9-10-21-16-12-17(7-8-20-13-16)11-14-3-5-15(19-2)6-4-14/h3-6,16H,7-13H2,1-2H3,InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2/p+1,InChI=1S/C16H25NO4/c1-14(21)9-12(19)15-4-2-6-17-7-3-5-16(15,17)11(18)8-10(15)13(14)20/h10,12-13,19-21H,2-9H2,1H3,InChI=1S/C19H23N2O/c1-3-13-12-21-10-8-15-14-6-4-5-7-16(14)20-17(15)18(21,2)19(13,22)9-11-21/h3-7,20,22H,8-12H2,1-2H3/q+1 295.17835828,295.17835828,295.17835828,295.17835828,295.17835828,295.17835828,295.179695672,295.17835828,295.17835828,295.17835828,295.17835828,295.17835828,295.17835828,295.17835828,295.17835828,295.17835828,295.17835828,295.17835828,295.18048977609004,295.17835828,295.18048977609004 CNP0436482,CNP0333120,CNP0230126,CNP0295563,CNP0128645,CNP0211975,CNP0378278,CNP0187183,CNP0251143,CNP0368003,CNP0165784,CNP0187148,CNP0230382,CNP0219834,CNP0347798,CNP0012540,CNP0167593,CNP0010860,CNP0085790,CNP0282142,CNP0426271 C16H25NO4,C16H25NO4,C16H25NO4,C16H25NO4,C16H25NO4,C16H25NO4,C17H21N5,C16H25NO4,C16H25NO4,C16H25NO4,C16H25NO4,C16H25NO4,C16H25NO4,C16H25NO4,C16H25NO4,C16H25NO4,C16H25NO4,C16H25NO4,C19H23N2O+,C16H25NO4,C19H23N2O+ nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan O=C(NC1C(=O)OCC1)CC(=O)CC=CCCCCCC,O=C(OC)CCC1=CC=C(OCC(O)CNC(C)C)C=C1,O=C1C(=C(O)C=CN1O)C2C(C)CC(C)CC(O)(C)C2C,O=C1C(C(=O)C(N1C)C(O)C)=C(O)C(C)CCCC=CC,OC(=NCC(O)(C)C)C=CCCC=CC1OOC(C=C1)C,O=C(OCC)C1=C(NC(=C(C(=O)OCC)C1C(C)C)C)C,N=1C=NC2=C(N=CN2CCC(C)C)C1NCC=3C=CC=CC3,O=C(C=CCCC(=O)C=CC=CC(O)C)NCC(O)(C)C,O=C(C=CCCC(O)C=CC=CC(=O)C)NCC(O)(C)C,O=C1OC23OC4CCC(N(CCC2)C4C3C1C)C(O)CC,O=C(OC1CC2N(C)C(C1)C(OC(=O)CC)C2)C(=CC)C,O=C1CC2C(O)C(C)CC34C1CCC[N+]4([O-])CCCC23O,O=C1CC2C(O)C(C)CC34N(CCCC13O)CCCC24O,O=C1CC2CC(C)CC34C1(O)CCCN4(=O)CCCC23O,O=C1CC2C(O)C(C)CC(O)C32CCCN4(=O)CCCC134,OC1CC(COC)(CNCC2=CC=C(OC)C=C2)CC1O,OC1CC(COC)(CNCC=2C=CC=C(OC)C2)CC1O,O(C1=CC=C(C=C1)CN2CCOCC(OCCOC)C2)C,OC(C1=CC=[NH+]C=2C=CC=CC21)C3N4CCC(C3)C(C=C)C4,O=C1CC2C(O)C(O)(C)CC(O)C32CCCN4CCCC143,OC12C(=CC)C[N+]3(CCC=4C=5C=CC=CC5NC4C13C)CC2 1031,1031,1031,1031,1031,1031,1031,1031,1031,1031,1031,1031,1031,1031,1031,1031,1031,1031,1031,1031,1031 1.0,0.9092919419444054,0.8567157447383538,0.6879156632714152,0.6786376195984044,0.6743428598557257,0.6378206153148491,0.6344856401594329,0.6097421754904379,0.5950496647875656,0.5766110523037972,0.548166831405802,0.5400330358078097,0.5287276080683543,0.5179156989211067,0.5260150916335876,0.5251247371210493,0.5077220988476882,0.5046217538783223,0.4951871885443861,0.4558485458596757 1.0 InChI=1S/C13H24N2O4/c1-2-3-4-5-6-7-12(17)15-10(13(18)19)8-9-11(14)16/h10H,2-9H2,1H3,(H2,14,16)(H,15,17)(H,18,19) CCMSLIB00011434967 Carboxylic acids and derivatives CCCCCCCC(NC(C(O)=O)CCC(N)=O)=O 1102 1.0 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InChI=1S/C18H26O4/c1-14(2)10-6-4-3-5-9-13-22-18(21)16-12-8-7-11-15(16)17(19)20/h7-8,11-12,14H,3-6,9-10,13H2,1-2H3,(H,19,20),InChI=1S/C18H26O4/c1-4-6-7-8-9-10-11-13(3)17(20)14-12-16(15(19)5-2)22-18(14)21/h11-12,21H,4-10H2,1-3H3,InChI=1S/C18H26O4/c1-4-6-7-8-9-10-11-13(3)17(20)14-12-16(15(19)5-2)22-18(14)21/h11-12,20H,4-10H2,1-3H3,InChI=1S/C18H26O4/c1-14(2)8-6-4-5-7-9-18(20)22-13-15-10-11-16(19)17(12-15)21-3/h6,8,10-12,14,19H,4-5,7,9,13H2,1-3H3,InChI=1S/C18H26O4/c1-13-9-7-5-3-2-4-6-8-10-14-11-15(19)12-16(20)17(14)18(21)22-13/h11-13,19-20H,2-10H2,1H3,InChI=1S/C18H26O4/c1-3-5-9-13-21-17(19)15-11-7-8-12-16(15)18(20)22-14-10-6-4-2/h7-8,11-12H,3-6,9-10,13-14H2,1-2H3,InChI=1S/C18H26O4/c1-5-13(3)11-21-17(19)15-9-7-8-10-16(15)18(20)22-12-14(4)6-2/h7-10,13-14H,5-6,11-12H2,1-4H3,InChI=1S/C18H26O4/c1-3-5-6-7-8-11-14-22-18(20)16-13-10-9-12-15(16)17(19)21-4-2/h9-10,12-13H,3-8,11,14H2,1-2H3,InChI=1S/C18H26O4/c1-4-7-12-21-17(19)15-10-8-9-11-16(15)18(20)22-13-14(5-2)6-3/h8-11,14H,4-7,12-13H2,1-3H3,InChI=1S/C18H26O4/c1-3-5-6-7-8-13-16-18(22-16)17(21)15(20)12-10-9-11-14(19)4-2/h4,14-21H,2-3,5-8,13H2,1H3,InChI=1S/C18H26O4/c1-13(2)9-11-21-17(19)15-7-5-6-8-16(15)18(20)22-12-10-14(3)4/h5-8,13-14H,9-12H2,1-4H3,InChI=1S/C18H26O4/c1-18(2)10-8-6-4-5-7-9-13-11-14(19)12-15(21-3)16(13)17(20)22-18/h11-12,19H,4-10H2,1-3H3,InChI=1S/C18H26O4/c1-12(2)6-5-7-13(3)8-9-16-17(20)11-15(10-14(4)19)22-18(16)21/h6,8,11,14,19-20H,5,7,9-10H2,1-4H3,InChI=1S/C18H26O4/c1-3-5-7-8-13-10-12-11-15(19)14(9-6-4-2)17(20)16(12)18(21)22-13/h11,13,19-20H,3-10H2,1-2H3,InChI=1S/C18H26O4/c1-13(2)6-5-7-14(3)10-11-18(17(21)22-4)12-15(19)8-9-16(18)20/h6,8-10,15,19H,5,7,11-12H2,1-4H3,InChI=1S/C18H26O4/c1-3-4-5-6-7-8-14(2)22-18(21)12-10-15-9-11-16(19)17(20)13-15/h9-14,19-20H,3-8H2,1-2H3,InChI=1S/C18H26O4/c1-3-4-5-6-7-8-13-22-18(20)12-10-15-9-11-17(21-2)16(19)14-15/h9-12,14,19H,3-8,13H2,1-2H3,InChI=1S/C18H26O4/c1-3-4-5-6-7-8-13-22-18(20)12-10-15-9-11-16(19)17(14-15)21-2/h9-12,14,19H,3-8,13H2,1-2H3,InChI=1S/C18H26O4/c1-13(2)5-4-6-14(3)9-10-18(12-17(21)22)11-15(19)7-8-16(18)20/h5,7-9,15,19H,4,6,10-12H2,1-3H3,(H,21,22),InChI=1S/C18H26O4/c1-11(2)4-5-13-6-7-15(20)14-10-22-17(12(3)19)9-8-16(21)18(13)14/h4,6-7,12,16-17,19-21H,5,8-10H2,1-3H3,InChI=1S/C18H26O4/c1-4-5-6-7-16(21-2)13-15(19)10-8-14-9-11-17(20)18(12-14)22-3/h8-12,16,20H,4-7,13H2,1-3H3,InChI=1S/C18H26O4/c1-11-8-12(2)17-14(9-11)15(19)10-13(3)18(17,22)7-5-4-6-16(20)21/h4-7,10-12,14-15,17,19,22H,8-9H2,1-3H3,(H,20,21),InChI=1S/C18H26O4/c1-10(2)13-7-6-11(3)14-9-17(22-12(4)19)16(8-15(13)14)18(20)21-5/h8,10,13,15,17H,6-7,9H2,1-5H3,InChI=1S/C18H26O4/c1-11-7-15(20)8-12(2)18(11,4)6-5-14-10-16(9-13(3)19)22-17(14)21/h7,10,12,15-16,20H,5-6,8-9H2,1-4H3,InChI=1S/C18H26O4/c1-2-3-4-5-6-9-16(20)17(21)11-18-13-8-7-10-15(19)14(13)12-22-18/h6-10,16-21H,2-5,11-12H2,1H3,InChI=1S/C18H26O4/c1-5-13-16-14(22-18(13)21)9-11(3)15(17(16)20)10(2)7-6-8-12(4)19/h5,10,14,16-17,20H,6-9H2,1-4H3,InChI=1S/C18H26O4/c1-13(15(3)19)7-6-8-14(2)16(21-5)9-11-18(4)12-10-17(20)22-18/h8-13,16H,6-7H2,1-5H3,InChI=1S/C18H26O4/c1-11-4-5-14-13(8-11)9-15-18(3,21)17(14,2)16(20)12(6-7-19)10-22-15/h6-7,11,13-15,21H,4-5,8-10H2,1-3H3,InChI=1S/C18H26O4/c1-10-6-7-14-11(2)8-17(22-13(4)19)16(9-15(10)14)12(3)18(20)21-5/h11,14,16-17H,3,6-9H2,1-2,4-5H3,InChI=1S/C18H26O4/c1-9-7-8-12-15(18(12,4)5)14-10(2)16(20-6)22-17(13(9)14)21-11(3)19/h12-17H,1-2,7-8H2,3-6H3,InChI=1S/C18H26O4/c1-12-10-13(2)16-14(11-12)7-9-17(3,21)18(16,22)8-5-4-6-15(19)20/h4-9,12-14,16,21-22H,10-11H2,1-3H3,(H,19,20),InChI=1S/C18H26O4/c1-12(7-6-8-13(2)19)15(21)11-18-16(3,4)9-14(20)10-17(18,5)22-18/h6-8,14,20H,9-11H2,1-5H3,InChI=1S/C18H26O4/c1-12(6-5-7-13(2)19)8-9-15-14(3)16(20)10-11-18(15,4)17(21)22/h6,8-9,13,19H,5,7,10-11H2,1-4H3,(H,21,22),InChI=1S/C18H26O4/c1-2-3-7-10-15-16(19)12-14-18(15,22)13-9-6-4-5-8-11-17(20)21/h3,7,10,12,14,22H,2,4-6,8-9,11,13H2,1H3,(H,20,21),InChI=1S/C18H26O4/c1-11-8-16(20)15-9-13(10-19)7-12(2)18(15)14(11)5-3-4-6-17(21)22/h3-6,8,12-16,18-20H,7,9-10H2,1-2H3,(H,21,22),InChI=1S/C18H26O4/c1-4-10-7-8-11-12-6-5-9-17(2,3)18(12,22)16(21)15(20)13(11)14(10)19/h4,10,12,14-15,19-20,22H,1,5-9H2,2-3H3,InChI=1S/C18H26O4/c1-6-14(5)20-10-18(11-21-18)15-8-7-13(4)9-16(15)22-17(19)12(2)3/h7-9,12,14H,6,10-11H2,1-5H3,InChI=1S/C18H26O4/c1-12(2)9-20-10-18(11-21-18)15-7-6-14(5)8-16(15)22-17(19)13(3)4/h6-8,12-13H,9-11H2,1-5H3,InChI=1S/C18H26O4/c1-11(2)6-7-13-8-14(12(3)19)9-15(17(13)21)10-16(20)18(4,5)22/h6,8-9,16,20-22H,7,10H2,1-5H3,InChI=1S/C18H26O4/c1-12-10-17(3,21)11-14-8-7-13(2)18(22,16(12)14)9-5-4-6-15(19)20/h4-9,12-14,16,21-22H,10-11H2,1-3H3,(H,19,20),InChI=1S/C14H22N6O2/c1-3-15-13(21)18-6-7-20-11(8-18)9-19(14(20)22)10-12-16-4-5-17(12)2/h4-5,11H,3,6-10H2,1-2H3,(H,15,21),InChI=1S/C18H26O4/c1-10(2)15-9-17(22-12(4)19)11(3)14-7-6-13(8-16(14)15)18(20)21-5/h8,10,15-17H,6-7,9H2,1-5H3,InChI=1S/C18H26O4/c1-12(19)5-6-14-16(2)8-4-9-17(3,15(20)21)13(16)7-10-18(14)11-22-18/h5-6,13-14H,4,7-11H2,1-3H3,(H,20,21),InChI=1S/C18H26O4/c1-11(17(20)21)6-5-8-18(4)9-7-14-10-15(19)12(2)13(3)16(14)22-18/h10-11,19H,5-9H2,1-4H3,(H,20,21),InChI=1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CNP0081924,CNP0074062,CNP0352851,CNP0324293,CNP0393024,CNP0162217,CNP0144027,CNP0201181,CNP0283748,CNP0217774,CNP0155945,CNP0081567,CNP0232345,CNP0266374,CNP0129569,CNP0263889,CNP0150558,CNP0156979,CNP0330245,CNP0429776,CNP0402836,CNP0242634,CNP0229834,CNP0160663,CNP0339267,CNP0089689,CNP0319980,CNP0073070,CNP0307742,CNP0393400,CNP0385781,CNP0017594,CNP0376815,CNP0186914,CNP0131044,CNP0073811,CNP0249030,CNP0298288,CNP0340987,CNP0072607,CNP0033795,CNP0205841,CNP0206319,CNP0001652,CNP0167328,CNP0253279,CNP0236089,CNP0173187,CNP0055645,CNP0300907,CNP0214571,CNP0180024,CNP0316504,CNP0194542,CNP0288375,CNP0037870,CNP0304425,CNP0356737,CNP0292228,CNP0240882,CNP0240149,CNP0347221,CNP0172621,CNP0233412,CNP0082031,CNP0323942,CNP0078677,CNP0285910,CNP0304634,CNP0360751,CNP0085495,CNP0047778 C18H26O4,C18H26O4,C18H26O4,C18H26O4,C18H26O4,C18H26O4,C18H26O4,C18H26O4,C18H26O4,C18H26O4,C18H26O4,C18H26O4,C18H26O4,C18H26O4,C18H26O4,C18H26O4,C18H26O4,C18H26O4,C18H26O4,C18H26O4,C18H26O4,C18H26O4,C18H26O4,C18H26O4,C18H26O4,C18H26O4,C18H26O4,C18H26O4,C18H26O4,C18H26O4,C18H26O4,C18H26O4,C18H26O4,C18H26O4,C18H26O4,C18H26O4,C18H26O4,C18H26O4,C18H26O4,C18H26O4,C14H22N6O2,C18H26O4,C18H26O4,C18H26O4,C18H26O4,C18H26O4,C18H26O4,C18H26O4,C18H26O4,C18H26O4,C18H26O4,C18H26O4,C18H26O4,C18H26O4,C18H26O4,C16H24N3O3+,C16H24N3O3+,C13H26N2O6,C18H26O4,C18H26O4,C18H26O4,C18H26O4,C18H26O4,C18H26O4,C18H26O4,C18H26O4,C18H26O4,C18H26O4,C18H26O4,C21H24NO+,C19H22N4,C19H22N4 nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Benzene and substituted derivatives,nan,nan,nan,nan,nan,Oxocins,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan O=C(O)C=1C=CC=CC1C(=O)OCCCCCCCC(C)C,O=C(C=1C=C(OC1O)C(=O)CC)C(=CCCCCCCC)C,O=C1OC(=CC1=C(O)C(=CCCCCCCC)C)C(=O)CC,O=C(OCC1=CC=C(O)C(OC)=C1)CCCCC=CC(C)C,O=C1OC(C)CCCCCCCCCC=2C=C(O)C=C(O)C12,O=C(OCCCCC)C=1C=CC=CC1C(=O)OCCCCC,O=C(OCC(C)CC)C=1C=CC=CC1C(=O)OCC(C)CC,O=C(OCC)C=1C=CC=CC1C(=O)OCCCCCCCC,O=C(OCCCC)C=1C=CC=CC1C(=O)OCC(CC)CC,OC(C#CC#CC(O)C(O)C1OC1CCCCCCC)C=C,O=C(OCCC(C)C)C=1C=CC=CC1C(=O)OCCC(C)C,O=C1OC(C)(C)CCCCCCCC=2C=C(O)C=C(OC)C12,O=C1OC(=CC(O)=C1CC=C(C)CCC=C(C)C)CC(O)C,O=C1OC(CC2=CC(O)=C(C(O)=C12)CCCC)CCCCC,O=C(OC)C1(C(=O)C=CC(O)C1)CC=C(C)CCC=C(C)C,O=C(OC(C)CCCCCCC)C=CC1=CC=C(O)C(O)=C1,O=C(OCCCCCCCC)C=CC1=CC=C(OC)C(O)=C1,O=C(OCCCCCCCC)C=CC1=CC=C(O)C(OC)=C1,O=C(O)CC1(C(=O)C=CC(O)C1)CC=C(C)CCC=C(C)C,OC1=CC=C(C2=C1COC(CCC2O)C(O)C)CC=C(C)C,O=C(C=CC1=CC=C(O)C(OC)=C1)CC(OC)CCCCC,O=C(O)C=CC=CC1(O)C(=CC(O)C2CC(C)CC(C)C21)C,O=C(OC)C1=CC2C(=C(C)CCC2C(C)C)CC1OC(=O)C,O=C1OC(C=C1CCC2(C(=CC(O)CC2C)C)C)CC(=O)C,OC1=CC=CC2=C1COC2CC(O)C(O)C=CCCCCC,O=C1OC2CC(=C(C(O)C2C1=CC)C(C)CCCC(=O)C)C,O=C1OC(C=C1)(C=CC(OC)C(=CCCC(C(=O)C)C)C)C,O=CC=C1C(=O)C2(C)C3CCC(C)CC3CC(OC1)C2(O)C,O=C(OC)C(=C)C1CC2=C(C)CCC2C(C)CC1OC(=O)C,O=C(OC1OC(OC)C(=C)C2C1C(=C)CCC3C2C3(C)C)C,O=C(O)C=CC=CC1(O)C2C(C=CC1(O)C)CC(C)CC2C,O=C(C=CC=C(C(=O)CC12OC2(C)CC(O)CC1(C)C)C)C,O=C(O)C1(C(C=CC(=CCCC(O)C)C)=C(C(=O)CC1)C)C,O=C(O)CCCCCCCC1(O)C=CC(=O)C1=CC=CCC,O=C(O)C=CC=CC1C(=CC(O)C2CC(CO)CC(C)C12)C,O=C1C(O)C2=C(CCC(C=C)C2O)C3CCCC(C)(C)C13O,O=C(OC1=CC(=CC=C1C2(OC2)COC(C)CC)C)C(C)C,O=C(OC1=CC(=CC=C1C2(OC2)COCC(C)C)C)C(C)C,O=C(C=1C=C(C(O)=C(C1)CC(O)C(O)(C)C)CC=C(C)C)C,O=C(O)C=CC=CC1(O)C(C=CC2CC(O)(C)CC(C)C21)C,O=C(NCC)N1CCN2C(=O)N(CC3=NC=CN3C)CC2C1,O=C(OC)C1=CC2C(=C(C)C(OC(=O)C)CC2C(C)C)CC1,O=C(C=CC1C2(OC2)CCC3C(C(=O)O)(C)CCCC13C)C,O=C(O)C(C)CCCC1(OC2=C(C(=C(O)C=C2CC1)C)C)C,O=C(O)C=CC=CC1C(C=CC2CC(O)(CO)CC(C)C21)C,O=C(OC1C=CC2(OC(=O)CC2C1(C)C)C)CC(=C(C)C)C,O=C(O)CC1C(C(=O)CCC2=COC=C2)(C)CCCC1(C)C,O=C(OC1=CC(=CC=C1C(C)COC(=O)C(C)C)C)C(C)C,O=C(OCC)C=1C2=CC=C(C1C(O)OCC)CCCCCC2,O=C(O)C1(C)CCCC2(C)C3CC=C(O)C(=O)C3(C)CCC12,O=C(OC1CCC2(O)CC(=O)C(=CC2(C)C1C)C)C(=CC)C,O=C(OC=1C=C(C(OC(=O)C)=C(C1)C(C)(C)C)C(C)(C)C)C,O=C(O)C(=C)C1CCC2(C)CCC=C(COC(=O)CC)C2C1,O=C1OC(CCC2C(C=CC3=CCCC(O)C32)C)CC(O)C1,O=C1OC(CCC2C(C(=O)C=C3CCCCC32)C)CC(O)C1,OC1C(NCC2=NC=CC=C2)C3OC(OC3)C1[NH+]4CCCC4,OC1C(NCC=2C=CN=CC2)C3OC(OC3)C1[NH+]4CCCC4,O=C(O)C(C)CCNC(=O)C(O)C(O)C(N(C)C)COC,O=C(OC)C(=C)C1CC2=C(C)C(OC(=O)C)CCC2(C)CC1,O=C(OC)C1=CC2(C)CCC3C(C)CC(OC(=O)C)C32C1C,O=C1OC2(CCC1)C(C)CC3OC(=O)C4(C)CCCC2(C)C34,O=C(O)CCCCCCCC(=O)C=CC=CC=CC(=O)CC,O=C(OCC1(C)CC2C(=C)CCC(OC)C(=C)C(=O)CC21)C,O=C(OCC1(C)CC2C(=C)CCC=C(C(=O)CC21)COC)C,O=C1OC2CC3(C)C(CCC(OC(=O)C)C)C3(C)CC2C1=C,O=C(O)CC1(C(=O)CCC2(C)C1CCC3C(=O)CCC32C)C,O=C1C=CC2(C)C(C1)CCC34CC(O)(CO)C(O)(CCC23)C4,O=C(O)C1(C)CCCC2(C)C1CCC34OC(=O)C(CCC32)C4,O=C(OC(C)CCC1=CC=C(C=C1)CCC(OC(=O)C)C)C,O1CC2CC=C(C)C(C2)C1C3=CC=C[N+](=C3)CC=4C=CC=CC4,N1=C2C=C3N=C(C=C4NC(CC4)C5N=C(C=C1CC2)CC5)CC3,N=1C2=CC3=NC(CC3)C4N=C(C=C5NC(=CC1CC2)CC5)CC4 1164,1164,1164,1164,1164,1164,1164,1164,1164,1164,1164,1164,1164,1164,1164,1164,1164,1164,1164,1164,1164,1164,1164,1164,1164,1164,1164,1164,1164,1164,1164,1164,1164,1164,1164,1164,1164,1164,1164,1164,1164,1164,1164,1164,1164,1164,1164,1164,1164,1164,1164,1164,1164,1164,1164,1164,1164,1164,1164,1164,1164,1164,1164,1164,1164,1164,1164,1164,1164,1164,1164,1164 0.9426298977009916,0.4652022541354326,0.46526621985674116,0.5005668649775749,0.5531684222053288,0.950017485152091,1.0,0.8908344882456845,0.9884105252258736,0.4492656886415473,0.9930862381574905,0.5181115626467035,0.42918417470491743,0.4716284193188045,0.42643174050352184,0.4302282444546681,0.42734006109081446,0.4272044660819683,0.4150248479632691,0.42637230254840874,0.3995008969098034,0.3780043796505584,0.34131253519966476,0.33622244244673105,0.34163567691577945,0.3367370008064931,0.3123579890094841,0.3237852061535428,0.326361644451291,0.312414342213129,0.3106076014271935,0.31843366804134904,0.30998240928795573,0.3078205357539258,0.3053485292517046,0.30698741013218533,0.31016592131946685,0.30942030854790464,0.3042713389302396,0.2997499168034965,0.2860094846006624,0.30727067401139235,0.30705050943263607,0.2948067596976307,0.29089660114585647,0.2973724261684525,0.28532969884275017,0.2914695221468469,0.3847246369745987,0.2899397042952999,0.30094098391295654,0.28144686965101795,0.2924877613278031,0.28669577057948814,0.2866677872503884,0.2691184612687657,0.26708333219031466,0.29738806487772296,0.285413350614508,0.2855043033775079,0.2770246330901142,0.2737840115966743,0.2783195608633309,0.2826704434304692,0.28126036505765234,0.26250588634240746,0.26819919550422167,0.27023205596112615,0.2739082543581056,0.25976227048568595,0.244397114410657,0.24453122148872947 1.0,1.0 InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3,InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3 , CCMSLIB00000569109,CCMSLIB00000569109 , Benzene and substituted derivatives,Benzene and substituted derivatives CCCCOC(=O)c1ccccc1C(=O)OCCCC,CCCCOC(=O)c1ccccc1C(=O)OCCCC 1438,1438 1.0,1.0 1.0 InChI=1S/C24H38O4/c1-3-5-7-9-11-15-19-27-23(25)21-17-13-14-18-22(21)24(26)28-20-16-12-10-8-6-4-2/h13-14,17-18H,3-12,15-16,19-20H2,1-2H3 CCMSLIB00003140109 Benzene and substituted derivatives CCCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCCC 1519 1.0 1.0,0.9324909565600344,0.9037431849265896,0.6096233654887937,0.5655015596034069,0.5652604393982845,0.562983921242385,0.5568971634334093,0.5515543401697259,0.5443352496337287,0.5296203300769107,0.5288827387186061,0.508422722196332,0.498021251313859,0.4891129602542725,0.4888873854680809,0.4866656075272419,0.4651185630101081,0.4603249594074601,0.359552703574543,0.3342095598784193,0.3325678003197032,0.3066341272509552,0.2962348488155016,0.2900969961371611,0.2258280086085484 InChI=1S/C27H36O3/c1-20(2)8-5-9-21(3)10-6-11-22(4)12-7-13-23-14-15-24-18-25(27(28)29)16-17-26(24)30-19-23/h8,10,12,14,16-18H,5-7,9,11,13,15,19H2,1-4H3,(H,28,29),InChI=1S/C22H36N2O5/c1-2-3-4-5-6-7-8-9-10-12-17(25)15-20(26)23-21(27)16-19-18-13-11-14-24(18)22(28)29-19/h16-18,25H,2-15H2,1H3,(H,23,26,27),InChI=1S/C27H36O3/c1-19(10-12-23-20(2)9-7-15-26(23,3)4)8-6-16-27(5)17-14-21-18-22(25(28)29)11-13-24(21)30-27/h6,8,11,13,16,18H,7,9-10,12,14-15,17H2,1-5H3,(H,28,29),InChI=1S/C27H36O3/c1-20(2)9-6-12-23(19-28)13-7-10-21(3)11-8-15-27(5)16-14-24-18-25(29)17-22(4)26(24)30-27/h9,11,13-14,16-19,29H,6-8,10,12,15H2,1-5H3,InChI=1S/C27H36O3/c1-6-20-17-26(8-3,16-15-19-13-11-10-12-14-19)27(9-4,25(29)30)23-21(7-2)24(28)18(5)22(20)23/h10-18,21-23H,6-9H2,1-5H3,(H,29,30),InChI=1S/C27H36O3/c1-6-20-17-26(8-3,16-15-19-13-11-10-12-14-19)27(9-4,25(29)30)23-18(5)24(28)21(7-2)22(20)23/h10-18,21-23H,6-9H2,1-5H3,(H,29,30),InChI=1S/C27H36O3/c1-17(2)12-24-22(14-19(4)25(24)29)13-18(3)8-7-10-27(6)11-9-21-16-23(28)15-20(5)26(21)30-27/h8,12,14-16,22,24,28H,7,9-11,13H2,1-6H3,InChI=1S/C27H36O3/c1-4-27(30-18(2)28)16-14-25-24-11-9-19-17-21(29-20-7-5-6-8-20)10-12-22(19)23(24)13-15-26(25,27)3/h1,9,17,20,22-25H,5-8,10-16H2,2-3H3,InChI=1S/C23H32N6O/c24-18-6-4-5-17(11-18)22-15-29(27-26-22)13-20-12-16-9-10-28(20)14-21(16)23(30)25-19-7-2-1-3-8-19/h4-6,11,15-16,19-21H,1-3,7-10,12-14,24H2,(H,25,30),InChI=1S/C27H36O3/c1-18(2)22-10-9-20-11-12-24-23(13-14-29-26(24)25(20)16-22)15-19(3)17-30-27(28)21-7-5-4-6-8-21/h4-9,13,18-19,22,24-26H,10-12,14-17H2,1-3H3,InChI=1S/C27H36O3/c1-20(2)9-6-13-24(19-28)14-8-12-21(3)10-7-11-22(4)15-16-25-18-26(29)17-23(5)27(25)30/h9-10,14-15,17-19H,6-8,11-13,16H2,1-5H3,InChI=1S/C27H36O3/c1-24(2)20-11-13-27-12-10-18(26(4,30)16-27)14-21(27)25(20,3)15-19(23(24)29)22(28)17-8-6-5-7-9-17/h5-10,12,18-22,28,30H,11,13-16H2,1-4H3,InChI=1S/C27H36O3/c1-3-26(28)30-20-10-12-21-18(17-20)9-11-23-22(21)15-16-27(2)24(23)13-14-25(27)29-19-7-5-4-6-8-19/h7,10,12,17,22-25H,3-6,8-9,11,13-16H2,1-2H3,InChI=1S/C27H36O3/c1-21(11-7-8-12-22(2)15-10-18-28)13-9-14-23(3)16-17-25-26(4,5)19-24(29)20-27(25,6)30/h7-16,18,24,29-30H,19-20H2,1-6H3,InChI=1S/C27H36O3/c1-17-16-27(3)19(15-23(17)30-25(29)18-7-5-4-6-8-18)9-10-20-21-11-12-24(28)26(21,2)14-13-22(20)27/h4-8,17,19-23H,9-16H2,1-3H3,InChI=1S/C27H36O3/c1-15-13-17(28)22-16(23(15)30)14-20-26(5)10-7-18-24(2,3)21(29)9-12-25(18,4)19(26)8-11-27(20,22)6/h13,18-20H,7-12,14H2,1-6H3,InChI=1S/C27H36O3/c1-21(11-7-8-12-22(2)15-10-18-28)13-9-14-23(3)16-17-27-25(4,5)19-24(29)20-26(27,6)30-27/h7-18,24,29H,19-20H2,1-6H3,InChI=1S/C22H36N2O5/c1-15-8-9-16(2)24(15)14-19(25)23-11-10-17-12-18(28-22(6,7)27-17)13-20(26)29-21(3,4)5/h8-9,17-18H,10-14H2,1-7H3,(H,23,25),InChI=1S/C22H36N2O5/c1-21(2,3)29-20(26)16-18-15-17(27-22(4,5)28-18)10-11-23-19(25)9-8-14-24-12-6-7-13-24/h6-7,12-13,17-18H,8-11,14-16H2,1-5H3,(H,23,25),InChI=1S/C27H36O3/c1-22(12-7-8-13-23(2)16-11-21-28)14-9-15-24(3)18-19-26(30)27(5,6)20-10-17-25(4)29/h7-9,11-16,18-19,21H,10,17,20H2,1-6H3,InChI=1S/C27H36O3/c1-24-16-19-10-12-26(11-9-18(15-26)13-17-7-5-4-6-8-17)25(24,2)22(19)23-20(28)14-21(30-3)27(23,24)29/h4-8,14,18-19,21-23,28-29H,9-13,15-16H2,1-3H3,InChI=1S/C27H36O3/c1-24-19-10-12-26(11-9-18(16-26)13-17-7-5-4-6-8-17)25(24,2)20(14-19)23-21(28)15-22(30-3)27(23,24)29/h4-8,15,18-20,22-23,28-29H,9-14,16H2,1-3H3,InChI=1S/C27H36O3/c1-22-23(18-14-20-25(22)28)16-12-10-8-6-4-2-3-5-7-9-11-13-17-24-19-15-21-26(29)27(24)30/h2,4,8,10,14-15,18-21,28-30H,3,5-7,9,11-13,16-17H2,1H3,InChI=1S/C27H36O3/c1-19(9-7-11-21(3)14-26-15-22(4)18-30-26)8-6-10-20(2)12-13-24-17-25(28)16-23(5)27(24)29/h8,11-12,15-18,28-29H,6-7,9-10,13-14H2,1-5H3,InChI=1S/C27H36O3/c1-19(25-21(3)18-27(7,29)23(5)30-25)15-13-11-9-8-10-12-14-16-26(6)17-20(2)24(28)22(26)4/h8-18,22-23,25,29H,1-7H3,InChI=1S/C23H32N6O/c1-27(12-17-5-3-2-4-6-17)13-20-14-29(26-25-20)15-21-11-18-9-10-28(21)16-22(18)23(30)24-19-7-8-19/h2-6,14,18-19,21-22H,7-13,15-16H2,1H3,(H,24,30) 408.266445012,408.262422252,408.266445012,408.266445012,408.266445012,408.266445012,408.266445012,408.266445012,408.263759644,408.266445012,408.266445012,408.266445012,408.266445012,408.266445012,408.266445012,408.266445012,408.266445012,408.262422252,408.262422252,408.266445012,408.266445012,408.266445012,408.266445012,408.266445012,408.266445012,408.263759644 CNP0170391,CNP0262725,CNP0265961,CNP0255468,CNP0420507,CNP0324606,CNP0205687,CNP0170168,CNP0011527,CNP0430124,CNP0398528,CNP0312375,CNP0074479,CNP0107512,CNP0386785,CNP0249061,CNP0232440,CNP0409087,CNP0321371,CNP0344117,CNP0097039,CNP0097052,CNP0155847,CNP0084381,CNP0283409,CNP0080791 C27H36O3,C22H36N2O5,C27H36O3,C27H36O3,C27H36O3,C27H36O3,C27H36O3,C27H36O3,C23H32N6O,C27H36O3,C27H36O3,C27H36O3,C27H36O3,C27H36O3,C27H36O3,C27H36O3,C27H36O3,C22H36N2O5,C22H36N2O5,C27H36O3,C27H36O3,C27H36O3,C27H36O3,C27H36O3,C27H36O3,C23H32N6O nan,nan,nan,nan,Benzene and substituted derivatives,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,Organooxygen compounds,nan,nan,nan,nan,nan,nan,nan O=C(O)C1=CC=C2OCC(=CCC2=C1)CCC=C(C)CCC=C(C)CCC=C(C)C,O=C(C=C1OC(=O)N2CCCC12)NC(=O)CC(O)CCCCCCCCCCC,O=C(O)C1=CC=C2OC(C=CC=C(C)CCC3=C(C)CCCC3(C)C)(C)CCC2=C1,O=CC(=CCCC(=CCCC1(OC2=C(C=C1)C=C(O)C=C2C)C)C)CCC=C(C)C,O=C(O)C1(CC)C2C(C(=O)C(C)C2C(=CC1(C=CC=3C=CC=CC3)CC)CC)CC,O=C(O)C1(CC)C2C(C(=O)C(CC)C2C(=CC1(C=CC=3C=CC=CC3)CC)CC)C,O=C1C(=CC(CC(=CCCC2(OC=3C(=CC(O)=CC3CC2)C)C)C)C1C=C(C)C)C,O=C(OC1(C#C)CCC2C3CC=C4C=C(OC5CCCC5)CCC4C3CCC21C)C,O=C(NC1CCCCC1)C2CN3CCC2CC3CN4N=NC(=C4)C=5C=CC=C(N)C5,O=C(OCC(C)CC1=CCOC2C1CCC3=CCC(CC32)C(C)C)C=4C=CC=CC4,O=CC(=CCCC(=CCCC(=CCC1=CC(=O)C=C(C1=O)C)C)C)CCC=C(C)C,O=C1C(CC2(C)C(CCC34C=CC(CC32)C(O)(C)C4)C1(C)C)C(O)C=5C=CC=CC5,O=C(OC1=CC=C2C(=C1)CCC3C2CCC4(C)C(OC5=CCCCC5)CCC34)CC,O=CC=CC(=CC=CC=C(C=CC=C(C=C=C1C(O)(C)CC(O)CC1(C)C)C)C)C,O=C(OC1CC2CCC3C4CCC(=O)C4(C)CCC3C2(C)CC1C)C=5C=CC=CC5,O=C1C=C(C(=O)C2=C1C3(C)CCC4C5(C)CCC(=O)C(C)(C)C5CCC4(C)C3C2)C,O=CC=CC(=CC=CC=C(C=CC=C(C=CC12OC2(C)CC(O)CC1(C)C)C)C)C,O=C(OC(C)(C)C)CC1OC(OC(CCNC(=O)CN2C(=CC=C2C)C)C1)(C)C,O=C(OC(C)(C)C)CC1OC(OC(CCNC(=O)CCCN2C=CC=C2)C1)(C)C,O=CC=CC(=CC=CC=C(C=CC=C(C=CC(=O)C(C)(C)CCCC(=O)C)C)C)C,OC1=CC(OC)C2(O)C1C3C4CCC5(CCC(CC=6C=CC=CC6)C5)C3(C)C2(C)C4,OC1=CC(OC)C2(O)C1C3CC4CCC5(CCC(CC=6C=CC=CC6)C5)C3(C)C42C,OC1=CC=CC(=C1O)CCCCCCCC=CCC=CCCC=2C=CC=C(O)C2C,OC=1C=C(C(O)=C(C1)CC=C(C)CCC=C(C)CCC=C(C)CC=2OC=C(C2)C)C,O=C1C(=CC(C=CC=CC=CC=CC=C(C)C2OC(C)C(O)(C=C2C)C)(C)C1C)C,O=C(NC1CC1)C2CN3CCC2CC3CN4N=NC(=C4)CN(C)CC=5C=CC=CC5 1535,1535,1535,1535,1535,1535,1535,1535,1535,1535,1535,1535,1535,1535,1535,1535,1535,1535,1535,1535,1535,1535,1535,1535,1535,1535 1.0,0.9276243256763667,0.9403864668906304,0.7938513291124658,0.7588878110167574,0.7587714047176449,0.7741193718756972,0.7493325246948834,0.7415429625635235,0.8149689145038228,0.7263675664067734,0.7553783506384011,0.7569472207393062,0.716073053117286,0.9123565311527798,0.7079287266016204,0.7188599648460658,0.7134486518002275,0.7102593594097164,0.6470129236726201,0.6553288201901984,0.6545362231775748,0.6328731709540655,0.6250952101912176,0.6166124203738859,0.5854684461970695 1.0,0.9041344427377856,0.8739225530469571,0.8688901518989534,0.6986589792738772,0.6971273517997056,0.6934754966857578,0.6696561444800077,0.6618083409516868,0.633534186436216 InChI=1S/C17H29NO5/c1-12(2)9-17(21,16(20)22-3)10-15(19)23-11-13-6-8-18-7-4-5-14(13)18/h12-14,21H,4-11H2,1-3H3,InChI=1S/C17H29NO5/c1-10(2)12-7-6-11(3)8-13(12)16(20)18-14(17(21)23-5)9-15(19)22-4/h10-14H,6-9H2,1-5H3,(H,18,20),InChI=1S/C20H26N2O2/c1-23-18-8-4-9-19(15-18)24-14-6-13-22-12-3-2-10-20(22)17-7-5-11-21-16-17/h4-5,7-9,11,15-16,20H,2-3,6,10,12-14H2,1H3/p+1,InChI=1S/C20H26N2O2/c1-23-19-10-2-3-11-20(19)24-15-7-14-22-13-5-4-9-18(22)17-8-6-12-21-16-17/h2-3,6,8,10-12,16,18H,4-5,7,9,13-15H2,1H3/p+1,InChI=1S/C18H25N5O/c1-22-7-4-15(5-8-22)23-9-10-24-13-17(23)18-20-12-16(21-18)14-3-2-6-19-11-14/h2-3,6,11-12,15,17H,4-5,7-10,13H2,1H3,(H,20,21),InChI=1S/C18H25N5O/c1-22-8-4-15(5-9-22)23-10-11-24-13-17(23)18-20-12-16(21-18)14-2-6-19-7-3-14/h2-3,6-7,12,15,17H,4-5,8-11,13H2,1H3,(H,20,21),InChI=1S/C20H26N2O2/c1-4-17(16-8-6-5-7-9-16)20(21)22-13-12-15-10-11-18(23-2)19(14-15)24-3/h5-11,14,17H,4,12-13H2,1-3H3,(H2,21,22)/p+1,InChI=1S/C18H25N5O/c1-13-15(12-19-17-7-8-21-23(13)17)18(24)20-11-14-5-4-10-22-9-3-2-6-16(14)22/h7-8,12,14,16H,2-6,9-11H2,1H3,(H,20,24),InChI=1S/C17H29NO5/c1-11(2)17(21,12(3)23-13(4)19)16(20)22-10-14-7-9-18-8-5-6-15(14)18/h11-12,14-15,21H,5-10H2,1-4H3,InChI=1S/C18H25N5O/c1-19-16-10-9-13(12-20-16)17-21-18(24-22-17)15-8-5-11-23(15)14-6-3-2-4-7-14/h9-10,12,14-15H,2-8,11H2,1H3,(H,19,20) 327.204573028,327.204573028,327.20670452409,327.20670452409,327.20591042,327.20591042,327.20670452409,327.20591042000007,327.204573028,327.20591042 CNP0142989,CNP0169230,CNP0051905,CNP0065698,CNP0004813,CNP0422783,CNP0048340,CNP0105041,CNP0277644,CNP0016053 C17H29NO5,C17H29NO5,C20H27N2O2+,C20H27N2O2+,C18H25N5O,C18H25N5O,C20H27N2O2+,C18H25N5O,C17H29NO5,C18H25N5O nan,nan,nan,nan,nan,nan,nan,nan,nan,nan O=C(OCC1CCN2CCCC21)CC(O)(C(=O)OC)CC(C)C,O=C(OC)CC(NC(=O)C1CC(C)CCC1C(C)C)C(=O)OC,N=1C=CC=C(C1)C2CCCC[NH+]2CCCOC=3C=CC=C(OC)C3,N=1C=CC=C(C1)C2CCCC[NH+]2CCCOC=3C=CC=CC3OC,N=1C=CC=C(C1)C=2N=C(NC2)C3N(CCOC3)C4CCN(C)CC4,N=1C=CC(=CC1)C=2N=C(NC2)C3N(CCOC3)C4CCN(C)CC4,O(C1=CC=C(C=C1OC)CCNC(=[NH2+])C(C=2C=CC=CC2)CC)C,O=C(NCC1CCCN2CCCCC21)C=3C=NC4=CC=NN4C3C,O=C(OC(C)C(O)(C(=O)OCC1CCN2CCCC21)C(C)C)C,N=1OC(=NC1C=2C=NC(=CC2)NC)C3N(CCC3)C4CCCCC4 793,793,793,793,793,793,793,793,793,793 1.0,0.9521683077276867,0.9494014580972961,0.945337764509508,0.8626520142958528,0.860561793219427,0.8589645534638158,0.8428428118292608,0.8328354476803357,0.8297017713023815 1.0 InChI=1S/C19H12O3/c20-16-8-4-3-7-14(16)18-11-17(21)15-10-9-12-5-1-2-6-13(12)19(15)22-18/h1-11,20H CCMSLIB00010115016 Flavonoids O=c1cc(-c2ccccc2O)oc2c1ccc1ccccc12 797 1.0 1.0 InChI=1S/C15H24O4/c1-9-5-11(18)12-13(2,3)6-10(17)7-14(12,4)15(9,19)8-16/h5,10,12,16-17,19H,6-8H2,1-4H3 CCMSLIB00004700208 Organooxygen compounds CC1=CC(=O)C2C(C)(C)CC(O)CC2(C)C1(O)CO 1108 1.0 1.0 InChI=1S/C17H18O9/c18-6-11-13(20)14(21)15(22)17(26-11)25-10-5-9(16(23)24)12(19)8-4-2-1-3-7(8)10/h1-5,11,13-15,17-22H,6H2,(H,23,24)/t11-,13-,14+,15-,17-/m1/s1 CCMSLIB00004698143 Organooxygen compounds O=C(O)c1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2ccccc2c1O 1533 1.0 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derivatives,nan,nan,nan,nan,nan,Steroids and steroid derivatives,nan,nan,nan,nan,nan,nan,nan,nan,nan,Steroids and steroid derivatives,nan,Steroids and steroid derivatives,nan,Steroids and steroid derivatives,nan,nan,nan,nan,nan,Steroids and steroid derivatives,nan,Steroids and steroid derivatives,nan,nan,nan,nan,nan,Steroids and steroid derivatives,nan,nan,nan,nan 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254.115423676,254.115423676,254.115423676,254.11755517209,254.115423676,254.115423676,254.115423676,254.115423676,254.115423676,254.115423676,254.115423676,254.115423676,254.115423676,254.115423676,254.115423676,254.115423676,254.115423676,254.115423676,254.115423676,254.115423676,254.115423676,254.115423676,254.115423676,254.115423676,254.115423676,254.115423676,254.11755517209,254.115423676,254.115423676,254.116761068,254.116761068,254.116761068,254.116761068,254.116761068,254.116761068,254.116761068,254.116761068,254.115423676,254.116761068,254.116761068,254.116761068,254.116761068,254.116761068 CNP0234362,CNP0363181,CNP0076962,CNP0371706,CNP0354796,CNP0427008,CNP0387003,CNP0329033,CNP0156629,CNP0253411,CNP0048043,CNP0235328,CNP0281144,CNP0291941,CNP0152557,CNP0235257,CNP0131844,CNP0432533,CNP0247255,CNP0192794,CNP0303613,CNP0297563,CNP0319318,CNP0363267,CNP0411619,CNP0326784,CNP0378484,CNP0135900,CNP0222653,CNP0108481,CNP0315319,CNP0295857,CNP0142370,CNP0401656,CNP0051641,CNP0165098,CNP0401435,CNP0348309,CNP0010630,CNP0249631,CNP0392870,CNP0401553,CNP0029649 C13H18O5,C13H18O5,C13H18O5,C16H16NO2+,C13H18O5,C13H18O5,C13H18O5,C13H18O5,C13H18O5,C13H18O5,C13H18O5,C13H18O5,C13H18O5,C13H18O5,C13H18O5,C13H18O5,C13H18O5,C13H18O5,C13H18O5,C13H18O5,C13H18O5,C13H18O5,C13H18O5,C13H18O5,C13H18O5,C13H18O5,C16H16NO2+,C13H18O5,C13H18O5,C14H14N4O,C14H14N4O,C14H14N4O,C14H14N4O,C14H14N4O,C14H14N4O,C14H14N4O,C14H14N4O,C13H18O5,C14H14N4O,C14H14N4O,C14H14N4O,C14H14N4O,C14H14N4O nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Pyrans,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan 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CNP0210932,CNP0169160,CNP0165801,CNP0159378,CNP0136542,CNP0279141,CNP0264849,CNP0409254,CNP0342569,CNP0268068,CNP0122200,CNP0411670,CNP0227862,CNP0205704,CNP0400501,CNP0232583,CNP0151149,CNP0087104,CNP0395308,CNP0394643,CNP0312081,CNP0250646,CNP0343736,CNP0192888,CNP0332140,CNP0120364,CNP0347881,CNP0120218,CNP0120200,CNP0130060,CNP0228836,CNP0302796,CNP0327908,CNP0071639,CNP0176556,CNP0110971,CNP0190811,CNP0294782,CNP0314204,CNP0433074,CNP0399974,CNP0250923,CNP0237037,CNP0399928,CNP0231594,CNP0293067,CNP0086506,CNP0144655,CNP0234168,CNP0257980,CNP0133635,CNP0323972,CNP0331512,CNP0259804,CNP0254534,CNP0120347,CNP0384840,CNP0265066,CNP0351070,CNP0266031,CNP0246932,CNP0310683,CNP0282970,CNP0225552,CNP0314980,CNP0075234,CNP0197689,CNP0086528,CNP0196762,CNP0371724,CNP0128713,CNP0072307,CNP0436383,CNP0169658,CNP0196414,CNP0435994,CNP0429491,CNP0333708,CNP0157601,CNP0314460,CNP0238116,CNP0428493,CNP0292596,CNP0257040,CNP0356636,CNP0202552,CNP0429926,CNP0270914,CNP0111302,CNP0106303,CNP0338342,CNP0087310,CNP0252938,CNP0425778,CNP0183750,CNP0015970,CNP0284901,CNP0408810,CNP0110250,CNP0291649,CNP0203365,CNP0112275,CNP0164373,CNP0233507,CNP0322700,CNP0161618,CNP0250602,CNP0092470,CNP0413017,CNP0302863,CNP0289502,CNP0164156,CNP0108561,CNP0175059,CNP0198169,CNP0327528,CNP0155504,CNP0156990,CNP0248887,CNP0108153,CNP0272542,CNP0111076,CNP0189549 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nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,Benzene and substituted derivatives,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Dihydrofurans,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan 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418.308309824,418.308309824,418.308309824,418.308309824,418.308309824,418.30830982399993,418.30830982399993,418.30830982399993,418.30830982399993,418.30830982399993,418.308309824,418.308309824,418.30830982399993,418.308309824,418.30830982399993,418.30830982399993,418.30830982399993,418.30830982399993,418.30830982399993,418.3056244560001,418.308309824,418.30830982399993,418.308309824,418.30830982399993,418.30830982399993,418.308309824,418.30830982399993,418.30830982399993,418.30830982399993,418.308309824,418.308309824,418.308309824,418.308309824,418.3064185600901,418.30830982399993,418.30830982399993,418.30830982399993,418.30830982399993,418.30830982399993,418.30830982399993,418.30830982399993,418.30830982399993 CNP0261740,CNP0258076,CNP0376016,CNP0143078,CNP0174112,CNP0182183,CNP0372200,CNP0246605,CNP0286627,CNP0216958,CNP0182300,CNP0230212,CNP0416759,CNP0292472,CNP0149211,CNP0214932,CNP0427627,CNP0177768,CNP0434403,CNP0396203,CNP0131259,CNP0427420,CNP0322322,CNP0226753,CNP0191252,CNP0312985,CNP0074715,CNP0244569,CNP0205198,CNP0181677,CNP0189478,CNP0329889,CNP0319242,CNP0109015,CNP0362038,CNP0075094,CNP0358407,CNP0318645,CNP0063972,CNP0001675,CNP0197424,CNP0405133 C26H42O4,C26H42O4,C26H42O4,C26H42O4,C26H42O4,C26H42O4,C26H42O4,C26H42O4,C26H42O4,C26H42O4,C26H42O4,C26H42O4,C26H42O4,C26H42O4,C26H42O4,C26H42O4,C26H42O4,C26H42O4,C26H42O4,C22H38N6O2,C26H42O4,C26H42O4,C26H42O4,C26H42O4,C26H42O4,C26H42O4,C26H42O4,C26H42O4,C26H42O4,C26H42O4,C26H42O4,C26H42O4,C26H42O4,C24H40N3O3+,C26H42O4,C26H42O4,C26H42O4,C26H42O4,C26H42O4,C26H42O4,C26H42O4,C26H42O4 nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,Dioxanes,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan 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CNP0210932,CNP0169160,CNP0409254,CNP0264849,CNP0165801,CNP0268068,CNP0279141,CNP0159378,CNP0136542,CNP0122200,CNP0342569,CNP0205704,CNP0400501,CNP0411670,CNP0227862,CNP0151149,CNP0232583,CNP0395308,CNP0394643,CNP0087104,CNP0312081,CNP0250646,CNP0192888,CNP0347881,CNP0343736,CNP0071639,CNP0332140,CNP0228836,CNP0120364,CNP0110971,CNP0190811,CNP0130060,CNP0327908,CNP0234168,CNP0302796,CNP0294782,CNP0314204,CNP0250923,CNP0120218,CNP0144655,CNP0133635,CNP0231594,CNP0433074,CNP0323972,CNP0310683,CNP0176556,CNP0254534,CNP0293067,CNP0399974,CNP0197689,CNP0237037,CNP0399928,CNP0257980,CNP0351070,CNP0246932,CNP0086506,CNP0120347,CNP0384840,CNP0225552,CNP0314980,CNP0265066,CNP0331512,CNP0266031,CNP0428493,CNP0111302,CNP0075234,CNP0259804,CNP0408810,CNP0338342,CNP0314460,CNP0270914,CNP0429491,CNP0112275,CNP0087310,CNP0371724,CNP0202552,CNP0429926,CNP0169658,CNP0436383,CNP0282970,CNP0128713,CNP0435994,CNP0333708,CNP0164156,CNP0120200,CNP0196762,CNP0110250,CNP0292596,CNP0157601,CNP0302863,CNP0238116,CNP0086528,CNP0356636,CNP0196414,CNP0106303,CNP0072307,CNP0092470,CNP0161618,CNP0257040,CNP0203365,CNP0183750,CNP0284901,CNP0425778,CNP0252938,CNP0015970,CNP0291649,CNP0250602,CNP0272542,CNP0233507,CNP0322700,CNP0108153,CNP0164373,CNP0413017,CNP0175059,CNP0108561,CNP0289502,CNP0198169,CNP0156990,CNP0155504,CNP0111076,CNP0248887,CNP0327528,CNP0189549 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nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Benzene and substituted derivatives,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,Dihydrofurans,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan 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InChI=1S/C12H26N2O4S/c1-4-7-19(16,17)13-10-9-18-11(12(10)15)8-14(5-2)6-3/h10-13,15H,4-9H2,1-3H3,InChI=1S/C15H22N2O4/c1-20-12-9-11(10-13(21-2)15(12)19)5-6-14(18)17-8-4-3-7-16/h5-6,9-10,19H,3-4,7-8,16H2,1-2H3,(H,17,18),InChI=1S/C20H22O2/c1-15(2)8-10-17-14-18(11-13-20(17)22)19(21)12-9-16-6-4-3-5-7-16/h3-8,11,13-14,22H,9-10,12H2,1-2H3,InChI=1S/C20H22O2/c1-14(2)18-13-17-19(21-3)11-16(12-20(17)22-18)10-9-15-7-5-4-6-8-15/h4-8,11-12,18H,1,9-10,13H2,2-3H3,InChI=1S/C20H22O2/c1-15-8-11-18-19(21-2)12-17(13-20(18)22-14-15)10-9-16-6-4-3-5-7-16/h3-8,12-13H,9-11,14H2,1-2H3,InChI=1S/C20H22O2/c1-20(2)12-11-18-16(10-9-15-7-5-4-6-8-15)13-17(21-3)14-19(18)22-20/h4-8,11-14H,9-10H2,1-3H3,InChI=1S/C20H22O2/c1-20-12-16(20)19-17(21-2)10-15(11-18(19)22-13-20)9-8-14-6-4-3-5-7-14/h3-7,10-11,16H,8-9,12-13H2,1-2H3,InChI=1S/C20H22O2/c1-15(2)11-12-18-13-17(19(21)14-20(18)22)10-6-9-16-7-4-3-5-8-16/h3-9,11,13-14,21-22H,10,12H2,1-2H3,InChI=1S/C15H22N2O4/c1-9(2)7-12(16)14(19)17-13(15(20)21)8-10-3-5-11(18)6-4-10/h3-6,9,12-13,18H,7-8,16H2,1-2H3,(H,17,19)(H,20,21),InChI=1S/C20H22O2/c1-15(2)9-12-18-19(21)13-17(14-20(18)22-3)11-10-16-7-5-4-6-8-16/h4-11,13-14,21H,12H2,1-3H3,InChI=1S/C20H22O2/c1-15(2)9-12-19-17(13-18(21)14-20(19)22-3)11-10-16-7-5-4-6-8-16/h4-11,13-14,21H,12H2,1-3H3,InChI=1S/C20H22O2/c1-5-6-16-12-18-14(3)20(22-19(18)11-13(16)2)15-7-9-17(21-4)10-8-15/h5,7-12,14,20H,1,6H2,2-4H3,InChI=1S/C15H22N2O4/c1-3-6-21-10-4-5-16-12(7-10)15(19)17-9-11(20-2)8-13(17)14(16)18/h3,10-13H,1,4-9H2,2H3,InChI=1S/C20H22O2/c1-14(2)7-6-8-15(3)11-12-16-13-19(21)17-9-4-5-10-18(17)20(16)22/h4-5,7,9-11,13H,6,8,12H2,1-3H3,InChI=1S/C20H22O2/c1-5-6-15-8-10-18-17(11-15)14(3)20(22-18)16-9-7-13(2)19(12-16)21-4/h5-12,14,20H,1-4H3,InChI=1S/C15H22N2O4/c1-10(2)13(14(18)21-4)17-15(19)16-9-11-5-7-12(20-3)8-6-11/h5-8,10,13H,9H2,1-4H3,(H2,16,17,19),InChI=1S/C20H22O2/c1-12(15-2-4-17(21-15)13-10-19(13)6-7-19)16-3-5-18(22-16)14-11-20(14)8-9-20/h2-5,12-14H,6-11H2,1H3,InChI=1S/C20H22O2/c1-4-5-11-18-15-16(2)13-14-19(18)17(3)10-8-6-7-9-12-20(21)22/h4-11,13-15H,1,12H2,2-3H3,(H,21,22),InChI=1S/C20H22O2/c1-13(2)9-11-17-18(12-10-14(3)4)20(22)16-8-6-5-7-15(16)19(17)21/h5-10H,11-12H2,1-4H3,InChI=1S/C15H22N2O4/c1-10(2)13(14(18)19)17-15(20)16-9-8-11-4-6-12(21-3)7-5-11/h4-7,10,13H,8-9H2,1-3H3,(H,18,19)(H2,16,17,20),InChI=1S/C15H22N2O4/c1-17(13(14(18)19)9-5-6-10-16)15(20)21-11-12-7-3-2-4-8-12/h2-4,7-8,13H,5-6,9-11,16H2,1H3,(H,18,19),InChI=1S/C15H22N2O4/c1-16-13(14(18)19)9-5-6-10-17-15(20)21-11-12-7-3-2-4-8-12/h2-4,7-8,13,16H,5-6,9-11H2,1H3,(H,17,20)(H,18,19),InChI=1S/C15H22N2O4/c1-9(2)7-13(15(20)21)17-14(19)12(16)8-10-3-5-11(18)6-4-10/h3-6,9,12-13,18H,7-8,16H2,1-2H3,(H,17,19)(H,20,21),InChI=1S/C15H22N2O4/c1-3-4-5-8-12(18)16-14-10(2)13(19)11-7-6-9-17(11)15(20)21-14/h11H,3-9H2,1-2H3,(H,16,18),InChI=1S/C20H22O2/c1-5-6-16-9-12-20(22-4)19(14-16)15(2)13-17-7-10-18(21-3)11-8-17/h5-12,14H,2,13H2,1,3-4H3,InChI=1S/C20H22O2/c1-5-6-16-9-12-20(22-4)19(14-16)15(2)13-17-7-10-18(21-3)11-8-17/h5,7-12,14H,1-2,6,13H2,3-4H3,InChI=1S/C20H22O2/c1-21-19-13-9-17(10-14-19)7-5-3-4-6-8-18-11-15-20(22-2)16-12-18/h5-16H,3-4H2,1-2H3,InChI=1S/C15H22N2O4/c1-19-10-4-2-9(3-5-10)6-7-17-13-14(18)12(16)11-8-20-15(13)21-11/h2-5,11-15,17-18H,6-8,16H2,1H3,InChI=1S/C15H22N2O4/c1-10(18)16-8-14-15(19)13(9-21-14)17-7-11-3-5-12(20-2)6-4-11/h3-6,13-15,17,19H,7-9H2,1-2H3,(H,16,18),InChI=1S/C20H22O2/c1-4-5-15-10-17(22-3)11-19-13(2)18(12-20(15)19)14-6-8-16(21)9-7-14/h4,6-11,13,18,21H,1,5,12H2,2-3H3,InChI=1S/C20H22O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,8,10,12,17-18,22H,4-7,9,11H2,2H3,InChI=1S/C20H22O2/c1-5-7-15-9-11-20(22-4)18(13-15)16-10-12-19(21-3)17(14-16)8-6-2/h5-6,9-14H,1-2,7-8H2,3-4H3,InChI=1S/C15H22N2O4/c16-4-3-11-8-17-15-2-1-13(7-14(11)15)21-10-12(19)9-20-6-5-18/h1-2,7-8,12,17-19H,3-6,9-10,16H2,InChI=1S/C15H22N2O4/c1-11-7-13(18)14(20-2)9-17(11)10-15(19)16-8-12-3-5-21-6-4-12/h7,9,12H,3-6,8,10H2,1-2H3,(H,16,19),InChI=1S/C15H22N2O4/c1-3-4-5-6-10-17(16-12(2)18)14(19)8-7-13-9-11-21-15(13)20/h6,9-10H,3-5,7-8,11H2,1-2H3,(H,16,18),InChI=1S/C15H22N2O4/c1-9(2)12(15(20)21)17-14(19)13(18)11(16)8-10-6-4-3-5-7-10/h3-7,9,11-13,18H,8,16H2,1-2H3,(H,17,19)(H,20,21),InChI=1S/C20H22O2/c1-15(21)18-12-13-20(14-19(18)22,16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,18-19,22H,12-14H2,1H3,InChI=1S/C15H22N2O4/c1-10-4-3-5-14(17-10)21-9-15(8-16-11(2)18)6-12(19)13(20)7-15/h3-5,12-13,19-20H,6-9H2,1-2H3,(H,16,18),InChI=1S/C17H25ClNO/c18-16-8-6-14(7-9-16)12-19-10-2-1-5-17(19)15(13-20)4-3-11-19/h6-9,15,17,20H,1-5,10-13H2/q+1,InChI=1S/C15H22N2O4/c18-12-5-2-8-16-9-3-7-15(21,14(16)20)10-17-11(12)4-1-6-13(17)19/h11,21H,1-10H2 294.161328312,294.157957184,294.161979944,294.161979944,294.161979944,294.161979944,294.161979944,294.161979944,294.157957184,294.161979944,294.161979944,294.161979944,294.157957184,294.161979944,294.161979944,294.157957184,294.161979944,294.161979944,294.161979944,294.157957184,294.157957184,294.157957184,294.157957184,294.157957184,294.161979944,294.161979944,294.161979944,294.157957184,294.157957184,294.161979944,294.161979944,294.161979944,294.157957184,294.157957184,294.157957184,294.157957184,294.161979944,294.157957184,294.16191852009,294.157957184 CNP0220440,CNP0155452,CNP0358810,CNP0108045,CNP0397017,CNP0145417,CNP0340076,CNP0103155,CNP0140832,CNP0172757,CNP0273316,CNP0135666,CNP0151778,CNP0140754,CNP0354654,CNP0312886,CNP0318090,CNP0350849,CNP0351246,CNP0197848,CNP0246691,CNP0041433,CNP0356676,CNP0212336,CNP0162551,CNP0192363,CNP0327131,CNP0163445,CNP0065084,CNP0400680,CNP0284252,CNP0136742,CNP0365066,CNP0296257,CNP0119530,CNP0262310,CNP0069558,CNP0012550,CNP0386871,CNP0209251 C12H26N2O4S,C15H22N2O4,C20H22O2,C20H22O2,C20H22O2,C20H22O2,C20H22O2,C20H22O2,C15H22N2O4,C20H22O2,C20H22O2,C20H22O2,C15H22N2O4,C20H22O2,C20H22O2,C15H22N2O4,C20H22O2,C20H22O2,C20H22O2,C15H22N2O4,C15H22N2O4,C15H22N2O4,C15H22N2O4,C15H22N2O4,C20H22O2,C20H22O2,C20H22O2,C15H22N2O4,C15H22N2O4,C20H22O2,C20H22O2,C20H22O2,C15H22N2O4,C15H22N2O4,C15H22N2O4,C15H22N2O4,C20H22O2,C15H22N2O4,C17H25ClNO+,C15H22N2O4 nan,nan,nan,nan,Stilbenes,Stilbenes,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan O=S(=O)(NC1COC(CN(CC)CC)C1O)CCC,O=C(C=CC1=CC(OC)=C(O)C(OC)=C1)NCCCCN,O=C(C1=CC=C(O)C(=C1)CC=C(C)C)CCC=2C=CC=CC2,O(C=1C=C(C=C2OC(C(=C)C)CC12)CCC=3C=CC=CC3)C,O(C=1C=C(C=C2OCC(=CCC12)C)CCC=3C=CC=CC3)C,O(C=1C=C2OC(C=CC2=C(C1)CCC=3C=CC=CC3)(C)C)C,O(C=1C=C(C=C2OCC3(C)CC3C12)CCC=4C=CC=CC4)C,OC=1C=C(O)C(=CC1CC=CC=2C=CC=CC2)CC=C(C)C,O=C(O)C(NC(=O)C(N)CC(C)C)CC1=CC=C(O)C=C1,OC1=CC(C=CC=2C=CC=CC2)=CC(OC)=C1CC=C(C)C,OC=1C=C(OC)C(=C(C=CC=2C=CC=CC2)C1)CC=C(C)C,O(C1=CC=C(C=C1)C2OC=3C=C(C(=CC3C2C)CC=C)C)C,O=C1N2CCC(OCC=C)CC2C(=O)N3CC(OC)CC13,O=C1C=C(C(=O)C=2C=CC=CC12)CC=C(C)CCC=C(C)C,O(C1=CC(=CC=C1C)C2OC3=CC=C(C=CC)C=C3C2C)C,O=C(OC)C(NC(=O)NCC1=CC=C(OC)C=C1)C(C)C,O1C(=CC=C1C2CC32CC3)C(C=4OC(=CC4)C5CC65CC6)C,O=C(O)CC=CC=CC=C(C1=CC=C(C=C1C=CC=C)C)C,O=C1C=2C=CC=CC2C(=O)C(=C1CC=C(C)C)CC=C(C)C,O=C(O)C(NC(=O)NCCC1=CC=C(OC)C=C1)C(C)C,O=C(OCC=1C=CC=CC1)N(C)C(C(=O)O)CCCCN,O=C(OCC=1C=CC=CC1)NCCCCC(NC)C(=O)O,O=C(O)C(NC(=O)C(N)CC1=CC=C(O)C=C1)CC(C)C,O=C1OC(NC(=O)CCCCC)=C(C(=O)C2N1CCC2)C,O(C1=CC=C(C=C1)CC(=C)C2=CC(=CC=C2OC)C=CC)C,O(C1=CC=C(C=C1)CC(=C)C2=CC(=CC=C2OC)CC=C)C,O(C1=CC=C(C=C1)C=CCCC=CC2=CC=C(OC)C=C2)C,OC1C(N)C2OC(OC2)C1NCCC3=CC=C(OC)C=C3,O=C(NCC1OCC(NCC2=CC=C(OC)C=C2)C1O)C,OC1=CC=C(C=C1)C2CC=3C(=CC(OC)=CC3C2C)CC=C,O=C1C=C2C(=C3C=CC4(C)C(CCC4(O)C#C)C3CC2)CC1,O(C1=CC=C(C=C1C=2C=CC(OC)=C(C2)CC=C)CC=C)C,OCCOCC(O)COC=1C=CC=2NC=C(C2C1)CCN,O=C1C=C(N(C=C1OC)CC(=O)NCC2CCOCC2)C,O=C1OCC=C1CCC(=O)N(C=CCCCC)NC(=O)C,O=C(O)C(NC(=O)C(O)C(N)CC=1C=CC=CC1)C(C)C,O=C(C)C1CCC(C=2C=CC=CC2)(C=3C=CC=CC3)CC1O,O=C(NCC1(COC=2N=C(C=CC2)C)CC(O)C(O)C1)C,ClC1=CC=C(C=C1)C[N+]23CCCCC3C(CO)CCC2,O=C1N2CC3(O)C(=O)N(CCCC(=O)C2CCC1)CCC3 1075,1075,1075,1075,1075,1075,1075,1075,1075,1075,1075,1075,1075,1075,1075,1075,1075,1075,1075,1075,1075,1075,1075,1075,1075,1075,1075,1075,1075,1075,1075,1075,1075,1075,1075,1075,1075,1075,1075,1075 1.0,0.8851283647927257,0.6656357907918022,0.6457203157917477,0.6236087524451079,0.6181528565984692,0.6240209440630715,0.6022958834757026,0.6143131093155411,0.6041071190730896,0.6019112623864241,0.6057303327128799,0.6050590862361438,0.5847310324853393,0.5684707577752734,0.5583063772381197,0.523540987851277,0.49847902890919954,0.4977313813637913,0.4907332349029365,0.48721075087380517,0.48062929764625756,0.47788015334705375,0.4477802722706767,0.4368652573421344,0.43674075852076466,0.4362456356947479,0.4371255607848255,0.4259243199863633,0.42182259188340426,0.5094410509700905,0.408552171015887,0.3978998931829949,0.3935762573986654,0.40382773454546905,0.35331667733723615,0.3868095490885434,0.3317668831113429,0.3282272416746393,0.3038105162448453 1.0 InChI=1S/C12H14O4/c1-3-15-11(13)9-7-5-6-8-10(9)12(14)16-4-2/h5-8H,3-4H2,1-2H3 CCMSLIB00003135966 Benzene and substituted derivatives CCOC(=O)C1=CC=CC=C1C(=O)OCC 1026 1.0 1.0,0.970340758785218,0.2498634724706875,0.1228595574041752,0.1174063234790319,0.0,0.0,0.0,0.0 InChI=1S/C28H42N2O4/c1-3-4-9-21-18-27(32)34-28-23(21)12-13-26(31)24(28)20-29(14-8-17-33-2)19-22-10-7-16-30-15-6-5-11-25(22)30/h12-13,18,22,25,31H,3-11,14-17,19-20H2,1-2H3,InChI=1S/C28H42N2O4/c1-4-9-21-17-26(31)34-28-20(2)27(32)23(16-24(21)28)19-29(12-8-15-33-3)18-22-10-7-14-30-13-6-5-11-25(22)30/h16-17,22,25,32H,4-15,18-19H2,1-3H3,InChI=1S/C28H42N2O4/c1-19(2)24-13-22(14-26(32)30(6)18-21-10-8-7-9-11-21)20(3)12-23(24)17-29-25(31)15-28(4,5)16-27(33)34/h7-12,19,22-24H,13-18H2,1-6H3,(H,29,31)(H,33,34),InChI=1S/C28H42N2O4/c1-18(27(33)30-15-11-20-7-5-6-8-21(20)17-30)22-9-13-28(3)14-10-23(19(2)25(28)26(22)32)29-24(31)12-16-34-4/h5-8,18-19,22-23,25-26,32H,9-17H2,1-4H3,(H,29,31),InChI=1S/C28H42N2O4/c1-18(2)10-11-19(20-13-15-33-27(3,4)16-20)12-14-30-26(32)24(25(29)31)22-17-28(30,5)34-23-9-7-6-8-21(22)23/h6-9,18-20,22,24H,10-17H2,1-5H3,(H2,29,31),InChI=1S/C28H42N2O4/c1-17(26(32)29-20-7-5-6-8-20)22-13-15-28(3)16-14-23(18(2)24(28)25(22)31)30-27(33)19-9-11-21(34-4)12-10-19/h9-12,17-18,20,22-25,31H,5-8,13-16H2,1-4H3,(H,29,32)(H,30,33),InChI=1S/C28H42N2O4/c1-18(27(33)29-20-9-7-8-10-20)22-13-15-28(3)16-14-23(19(2)25(28)26(22)32)30-24(31)17-34-21-11-5-4-6-12-21/h4-6,11-12,18-20,22-23,25-26,32H,7-10,13-17H2,1-3H3,(H,29,33)(H,30,31),InChI=1S/C29H38N6/c1-33(2)27-30-28(34(23-15-7-3-8-16-23)24-17-9-4-10-18-24)32-29(31-27)35(25-19-11-5-12-20-25)26-21-13-6-14-22-26/h3-4,7-10,15-18,25-26H,5-6,11-14,19-22H2,1-2H3,InChI=1S/C28H42N2O4/c1-18(27(33)30-16-6-5-7-17-30)22-12-14-28(3)15-13-23(19(2)24(28)25(22)31)29-26(32)20-8-10-21(34-4)11-9-20/h8-11,18-19,22-25,31H,5-7,12-17H2,1-4H3,(H,29,32) 470.314457824,470.314457824,470.314457824,470.314457824,470.314457824,470.314457824,470.314457824,470.315795216,470.314457824 CNP0412186,CNP0411533,CNP0015482,CNP0262083,CNP0411122,CNP0029359,CNP0034635,CNP0070810,CNP0337058 C28H42N2O4,C28H42N2O4,C28H42N2O4,C28H42N2O4,C28H42N2O4,C28H42N2O4,C28H42N2O4,C29H38N6,C28H42N2O4 nan,nan,nan,nan,nan,nan,nan,nan,nan O=C1OC2=C(C=CC(O)=C2CN(CCCOC)CC3CCCN4CCCCC43)C(=C1)CCCC,O=C1OC2=C(C=C(C(O)=C2C)CN(CCCOC)CC3CCCN4CCCCC43)C(=C1)CCC,O=C(O)CC(C)(C)CC(=O)NCC1C=C(C)C(CC(=O)N(C)CC=2C=CC=CC2)CC1C(C)C,O=C(NC1CCC2(C)CCC(C(O)C2C1C)C(C(=O)N3CC=4C=CC=CC4CC3)C)CCOC,O=C(N)C1C(=O)N(CCC(CCC(C)C)C2CCOC(C)(C)C2)C3(OC=4C=CC=CC4C1C3)C,O=C(NC1CCC2(C)CCC(C(O)C2C1C)C(C(=O)NC3CCCC3)C)C4=CC=C(OC)C=C4,O=C(NC1CCC2(C)CCC(C(O)C2C1C)C(C(=O)NC3CCCC3)C)COC=4C=CC=CC4,N=1C(=NC(=NC1N(C)C)N(C2CCCCC2)C3CCCCC3)N(C=4C=CC=CC4)C=5C=CC=CC5,O=C(NC1CCC2(C)CCC(C(O)C2C1C)C(C(=O)N3CCCCC3)C)C4=CC=C(OC)C=C4 1061,1061,1061,1061,1061,1061,1061,1061,1061 1.0,0.9800255267436416,0.5194333063898106,0.4268830570287451,0.4168270878138696,0.3463551407209261,0.3508727884947437,0.3311901106599689,0.3536973232614075 1.0,0.9771316139380736,0.9494630773853726,0.8941691580614219,0.8662141077092469,0.8633630459267131,0.8453807787615198,0.8373873168875233,0.8373873168875233,0.8372470189701032,0.8274963036325629,0.8109567133241995,0.7860272235333422,0.7378594153755388,0.7310258115037805,0.7152896900496265,0.7120108822164317,0.6925737589485688,0.6756937835529262,0.6697382207830544,0.6451588560575284,0.639808734861578,0.5765859984507783,0.5600227246617305,0.5418041494693019,0.4966371517599884,0.449578921596012,0.1298997440451 InChI=1S/C13H24O4/c1-17-13(16)11-9-7-5-3-2-4-6-8-10-12(14)15/h2-11H2,1H3,(H,14,15),InChI=1S/C13H24O4/c1-9-7-13(16,17)8-11(2,3)10(9)5-6-12(4,14)15/h7,10,14-17H,5-6,8H2,1-4H3,InChI=1S/C13H24O4/c1-11(14)8-6-4-3-5-7-9-12(15)10-13(16)17-2/h12,15H,3-10H2,1-2H3,InChI=1S/C13H24O4/c1-3-6-11(14)7-4-8-12(15)9-5-10-13(16)17-2/h4,8,11-12,14-15H,3,5-7,9-10H2,1-2H3,InChI=1S/C13H24O4/c1-9(2)11-5-4-10(3)8-12(11)17-13(15)16-7-6-14/h9-12,14H,4-8H2,1-3H3,InChI=1S/C13H24O4/c1-4-5-10(14)8(2)11-6-7-12(17-11)9(3)13(15)16/h8-12,14H,4-7H2,1-3H3,(H,15,16),InChI=1S/C13H24O4/c1-2-3-4-5-6-7-11(15)12-10(8-14)9-17-13(12)16/h10-12,14-15H,2-9H2,1H3,InChI=1S/C13H24O4/c1-9(2)5-3-4-6-11(15)12-10(7-14)8-17-13(12)16/h9-12,14-15H,3-8H2,1-2H3,InChI=1S/C13H24O4/c1-9(2)5-3-4-6-12(15)11-7-10(8-14)17-13(11)16/h9-12,14-15H,3-8H2,1-2H3,InChI=1S/C13H24O4/c1-11(14)7-4-3-5-8-12(15)9-6-10-13(16)17-2/h6,10-12,14-15H,3-5,7-9H2,1-2H3,InChI=1S/C13H24O4/c1-9(2)6-4-5-7-10(14)12-11(16-3)8-17-13(12)15/h9-12,14H,4-8H2,1-3H3,InChI=1S/C13H24O4/c1-16-12(14)10-8-6-4-3-5-7-9-11-13(15)17-2/h3-11H2,1-2H3,InChI=1S/C13H24O4/c1-11(2)9(10(14)16-6)7-8-13(5,17-11)12(3,4)15/h9,15H,7-8H2,1-6H3,InChI=1S/C13H24O4/c1-8(15)4-5-10-9(2)11(16)6-12(17)13(10,3)7-14/h4-5,8-12,14-17H,6-7H2,1-3H3,InChI=1S/C13H24O4/c1-5-7(2)12(15)11-10(6-14)8(3)9(4)17-13(11)16/h7-11,13-14,16H,5-6H2,1-4H3,InChI=1S/C13H24O4/c1-4-10(14)8-11-6-7-12(17-11)9(3)13(15)16-5-2/h9-12,14H,4-8H2,1-3H3,InChI=1S/C13H24O4/c1-5-16-12(15)9(2)11(14)10-6-7-17-13(3,4)8-10/h9-11,14H,5-8H2,1-4H3,InChI=1S/C13H24O4/c1-8(14)5-6-9-12(2,3)10(15)7-11(16)13(9,4)17/h5-6,8-11,14-17H,7H2,1-4H3,InChI=1S/C13H24O4/c1-2-3-4-5-6-8-11(13(16)17)9-7-10-12(14)15/h11H,2-10H2,1H3,(H,14,15)(H,16,17),InChI=1S/C13H24O4/c1-5-8(3)10(12(14)15)7-11(13(16)17)9(4)6-2/h8-11H,5-7H2,1-4H3,(H,14,15)(H,16,17),InChI=1S/C13H24O4/c1-8(14)10(16)5-11-12(2,3)6-9(15)7-13(11,4)17/h5,8-10,14-17H,6-7H2,1-4H3,InChI=1S/C13H24O4/c1-9(14)5-6-13(17)11(2,3)7-10(15)8-12(13,4)16/h5-6,9-10,14-17H,7-8H2,1-4H3,InChI=1S/C13H24O4/c1-4-5-6-8-13(17-12(3)15)9-7-10-16-11(2)14/h13H,4-10H2,1-3H3,InChI=1S/C13H24O4/c1-3-16-12(14)10-8-6-5-7-9-11-13(15)17-4-2/h3-11H2,1-2H3,InChI=1S/C13H24O4/c1-8(14)5-6-13(17)9(2)11(16)10(15)7-12(13,3)4/h5-6,8-11,14-17H,7H2,1-4H3,InChI=1S/C13H24O4/c1-3-4-5-6-7-8-9-11(13(16)17)10(2)12(14)15/h10-11H,3-9H2,1-2H3,(H,14,15)(H,16,17),InChI=1S/C13H24O4/c1-6-10(4)16-12(14)8-9(3)13(15)17-11(5)7-2/h9-11H,6-8H2,1-5H3,InChI=1S/C14H20N4/c1-10(2)8-18-7-5-11(9-18)13-16-12-4-3-6-15-14(12)17-13/h3-4,6,10-11H,5,7-9H2,1-2H3,(H,15,16,17) 244.167459248,244.167459248,244.167459248,244.167459248,244.167459248,244.167459248,244.167459248,244.167459248,244.167459248,244.167459248,244.167459248,244.167459248,244.167459248,244.167459248,244.167459248,244.167459248,244.167459248,244.167459248,244.167459248,244.167459248,244.167459248,244.167459248,244.167459248,244.167459248,244.167459248,244.167459248,244.167459248,244.16879664 CNP0162114,CNP0103338,CNP0281589,CNP0102423,CNP0293651,CNP0131196,CNP0169634,CNP0198454,CNP0247654,CNP0436213,CNP0339550,CNP0276425,CNP0191221,CNP0223028,CNP0083932,CNP0352000,CNP0191183,CNP0249497,CNP0004933,CNP0277444,CNP0103276,CNP0382213,CNP0388536,CNP0174241,CNP0261615,CNP0179461,CNP0076707,CNP0422768 C13H24O4,C13H24O4,C13H24O4,C13H24O4,C13H24O4,C13H24O4,C13H24O4,C13H24O4,C13H24O4,C13H24O4,C13H24O4,C13H24O4,C13H24O4,C13H24O4,C13H24O4,C13H24O4,C13H24O4,C13H24O4,C13H24O4,C13H24O4,C13H24O4,C13H24O4,C13H24O4,C13H24O4,C13H24O4,C13H24O4,C13H24O4,C14H20N4 Fatty Acyls,nan,Fatty Acyls,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Fatty Acyls,nan O=C(O)CCCCCCCCCCC(=O)OC,OC1(O)C=C(C)C(CCC(O)(O)C)C(C)(C)C1,O=C(OC)CC(O)CCCCCCCC(=O)C,O=C(OC)CCCC(O)C=CCC(O)CCC,O=C(OCCO)OC1CC(C)CCC1C(C)C,O=C(O)C(C)C1OC(CC1)C(C)C(O)CCC,O=C1OCC(CO)C1C(O)CCCCCCC,O=C1OCC(CO)C1C(O)CCCCC(C)C,O=C1OC(CO)CC1C(O)CCCCC(C)C,O=C(OC)C=CCC(O)CCCCCC(O)C,O=C1OCC(OC)C1C(O)CCCCC(C)C,O=C(OC)CCCCCCCCCC(=O)OC,O=C(OC)C1CCC(OC1(C)C)(C)C(O)(C)C,OCC1(C)C(O)CC(O)C(C)C1C=CC(O)C,O=C(C(C)CC)C1C(O)OC(C)C(C)C1CO,O=C(OCC)C(C)C1OC(CC1)CC(O)CC,O=C(OCC)C(C)C(O)C1CCOC(C)(C)C1,OC(C=CC1C(O)(C)C(O)CC(O)C1(C)C)C,O=C(O)CCCC(C(=O)O)CCCCCCC,O=C(O)C(CC(C(=O)O)C(C)CC)C(C)CC,OC(C=C1C(O)(C)CC(O)CC1(C)C)C(O)C,OC(C=CC1(O)C(O)(C)CC(O)CC1(C)C)C,O=C(OCCCC(OC(=O)C)CCCCC)C,O=C(OCC)CCCCCCCC(=O)OCC,OC(C=CC1(O)C(C)C(O)C(O)CC1(C)C)C,O=C(O)C(C)C(C(=O)O)CCCCCCCC,O=C(OC(C)CC)CC(C(=O)OC(C)CC)C,N1=CC=CC=2NC(=NC12)C3CN(CC3)CC(C)C 1056,1056,1056,1056,1056,1056,1056,1056,1056,1056,1056,1056,1056,1056,1056,1056,1056,1056,1056,1056,1056,1056,1056,1056,1056,1056,1056,1056 1.0,0.004051999473387396,0.004006532289412187,0.003913215037488672,0.0038202328374986475,0.0038377015334030433,0.003805874730174641,0.0037886370551560573,0.003788240188856616,0.0037922173568104324,0.003765053326666689,0.003707877816241788,0.003671494183906746,0.0035360618417952646,0.0035500046355814298,0.0035206987202891613,0.0035034207496242517,0.0034393109810798043,0.003397358294119727,0.003385277149608433,0.0033356218628894613,0.0033259551133240275,0.003206316486428965,0.0031803582241598043,0.0031145635611428313,0.003012399943404973,0.002922249879258345,0.002223517852778763 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244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.105921612,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.105921612,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.105921612,244.109944372,244.109944372,244.109944372,244.109944372,244.105921612,244.109944372,244.109944372,244.105921612,244.109944372,244.109944372,244.105921612,244.10915026791 CNP0180117,CNP0123158,CNP0318016,CNP0151467,CNP0073576,CNP0116152,CNP0425899,CNP0277054,CNP0311281,CNP0262478,CNP0078620,CNP0333138,CNP0108472,CNP0232663,CNP0195899,CNP0185184,CNP0211641,CNP0165661,CNP0105055,CNP0112482,CNP0424997,CNP0236321,CNP0144976,CNP0331261,CNP0262868,CNP0329262,CNP0315904,CNP0170056,CNP0264795,CNP0330810,CNP0385409,CNP0338903,CNP0261307,CNP0169280,CNP0232985,CNP0248851,CNP0132885,CNP0294295,CNP0256256,CNP0420585,CNP0337105,CNP0122701,CNP0322719,CNP0257928,CNP0085679,CNP0253074,CNP0138341,CNP0318476,CNP0280472,CNP0116552,CNP0315802,CNP0320520,CNP0347505,CNP0263043,CNP0324687,CNP0195592,CNP0230724,CNP0262498,CNP0071425,CNP0131422,CNP0227950,CNP0245688,CNP0158567,CNP0395722,CNP0255189,CNP0310810,CNP0333421,CNP0279808,CNP0210858,CNP0325203,CNP0181955,CNP0155068,CNP0273440,CNP0311590,CNP0408686,CNP0280304,CNP0290223,CNP0353623,CNP0323701,CNP0125024,CNP0290506,CNP0139736,CNP0364053,CNP0314626,CNP0169262,CNP0179755,CNP0413219,CNP0000092,CNP0238243,CNP0252483,CNP0266325,CNP0412941,CNP0166108,CNP0434829,CNP0105929,CNP0312956,CNP0326783,CNP0219738,CNP0195309,CNP0356607,CNP0410094,CNP0188996,CNP0131983,CNP0077048,CNP0117092,CNP0224910,CNP0191765,CNP0268551,CNP0285611,CNP0285815,CNP0312028,CNP0430416,CNP0158688,CNP0113327,CNP0265886,CNP0279185,CNP0154404,CNP0309212,CNP0180744,CNP0240973,CNP0168587,CNP0182019,CNP0108036,CNP0317380,CNP0296817,CNP0291237,CNP0177458,CNP0252054,CNP0318359,CNP0210548,CNP0323385,CNP0381902,CNP0175031,CNP0233304,CNP0235234,CNP0316812,CNP0407369,CNP0090495,CNP0356213,CNP0184896,CNP0384771,CNP0037472,CNP0254590,CNP0059183,CNP0415627,CNP0353275,CNP0135309,CNP0122278,CNP0276207 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nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Coumarins and derivatives,nan,nan,nan,nan,nan,Stilbenes,nan,nan,nan,nan,Benzofurans,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Naphthopyrans,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Coumarins and derivatives,nan,nan,nan,Benzene and substituted derivatives,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Stilbenes,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Benzene and substituted derivatives,nan,nan,Stilbenes,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Carboxylic acids and derivatives,nan 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244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.105921612,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.10915026791,244.109944372,244.109944372,244.109944372,244.105921612,244.105921612,244.105921612,244.105921612,244.109944372,244.105921612 CNP0180117,CNP0318016,CNP0262478,CNP0331261,CNP0151467,CNP0425899,CNP0170056,CNP0420585,CNP0277054,CNP0116152,CNP0232663,CNP0073576,CNP0123158,CNP0311281,CNP0132885,CNP0353623,CNP0108472,CNP0315904,CNP0185184,CNP0322719,CNP0078620,CNP0385409,CNP0424997,CNP0337105,CNP0085679,CNP0330810,CNP0238243,CNP0261307,CNP0144976,CNP0294295,CNP0333421,CNP0169280,CNP0232985,CNP0131422,CNP0280304,CNP0165661,CNP0253074,CNP0211641,CNP0138341,CNP0257928,CNP0333138,CNP0112482,CNP0256256,CNP0071425,CNP0312028,CNP0262868,CNP0329262,CNP0315802,CNP0265886,CNP0155068,CNP0255189,CNP0310810,CNP0262498,CNP0273440,CNP0105055,CNP0252483,CNP0158567,CNP0290506,CNP0311590,CNP0264795,CNP0263043,CNP0195899,CNP0434829,CNP0320520,CNP0347505,CNP0395722,CNP0279808,CNP0139736,CNP0195592,CNP0166108,CNP0227950,CNP0177458,CNP0125024,CNP0325203,CNP0324687,CNP0116552,CNP0280472,CNP0430416,CNP0236321,CNP0230724,CNP0122701,CNP0338903,CNP0408686,CNP0188996,CNP0181955,CNP0266325,CNP0169262,CNP0314626,CNP0248851,CNP0210858,CNP0364053,CNP0318476,CNP0317380,CNP0326783,CNP0323701,CNP0240973,CNP0219738,CNP0410094,CNP0356607,CNP0312956,CNP0113327,CNP0131983,CNP0279185,CNP0117092,CNP0290223,CNP0191765,CNP0268551,CNP0285611,CNP0285815,CNP0195309,CNP0413219,CNP0179755,CNP0158688,CNP0154404,CNP0309212,CNP0245688,CNP0000092,CNP0412941,CNP0291237,CNP0105929,CNP0381902,CNP0224910,CNP0233304,CNP0108036,CNP0175031,CNP0323385,CNP0356213,CNP0077048,CNP0168587,CNP0180744,CNP0090495,CNP0318359,CNP0182019,CNP0252054,CNP0184896,CNP0254590,CNP0384771,CNP0296817,CNP0059183,CNP0276207,CNP0353275,CNP0235234,CNP0316812,CNP0210548,CNP0407369,CNP0037472,CNP0122278,CNP0135309,CNP0415627 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nan,nan,nan,nan,nan,nan,Benzofurans,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Naphthopyrans,nan,nan,nan,Stilbenes,nan,nan,nan,nan,nan,nan,nan,nan,Coumarins and derivatives,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Coumarins and derivatives,nan,nan,nan,nan,nan,nan,Benzene and substituted derivatives,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Benzene and substituted derivatives,nan,nan,nan,nan,nan,nan,nan,Stilbenes,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Stilbenes,nan,nan,nan,nan,Carboxylic acids and derivatives,nan,nan 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244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.105921612,244.109944372,244.105921612,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.105921612,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.105921612,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.105921612,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.105921612,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.10915026791,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372 CNP0264795,CNP0338903,CNP0182019,CNP0296817,CNP0144976,CNP0224910,CNP0330810,CNP0037472,CNP0290223,CNP0262868,CNP0329262,CNP0320520,CNP0347505,CNP0000092,CNP0195899,CNP0180744,CNP0407369,CNP0324687,CNP0263043,CNP0122701,CNP0331261,CNP0073576,CNP0168587,CNP0252483,CNP0181955,CNP0238243,CNP0236321,CNP0311590,CNP0085679,CNP0318016,CNP0180117,CNP0318476,CNP0211641,CNP0123158,CNP0430416,CNP0078620,CNP0165661,CNP0253074,CNP0311281,CNP0151467,CNP0315904,CNP0210858,CNP0294295,CNP0108472,CNP0105055,CNP0232985,CNP0116152,CNP0139736,CNP0138341,CNP0158688,CNP0385409,CNP0261307,CNP0277054,CNP0122278,CNP0312028,CNP0280472,CNP0185184,CNP0248851,CNP0257928,CNP0425899,CNP0166108,CNP0240973,CNP0112482,CNP0333138,CNP0195592,CNP0169280,CNP0232663,CNP0158567,CNP0219738,CNP0415627,CNP0314626,CNP0170056,CNP0262498,CNP0131983,CNP0108036,CNP0116552,CNP0315802,CNP0353623,CNP0155068,CNP0255189,CNP0210548,CNP0256256,CNP0395722,CNP0424997,CNP0337105,CNP0230724,CNP0412941,CNP0265886,CNP0105929,CNP0325203,CNP0113327,CNP0177458,CNP0191765,CNP0268551,CNP0285611,CNP0285815,CNP0310810,CNP0059183,CNP0188996,CNP0434829,CNP0125024,CNP0273440,CNP0131422,CNP0420585,CNP0169262,CNP0077048,CNP0356607,CNP0090495,CNP0252054,CNP0291237,CNP0184896,CNP0254590,CNP0384771,CNP0353275,CNP0154404,CNP0309212,CNP0410094,CNP0195309,CNP0227950,CNP0413219,CNP0071425,CNP0245688,CNP0233304,CNP0312956,CNP0364053,CNP0356213,CNP0279808,CNP0408686,CNP0333421,CNP0290506,CNP0322719,CNP0276207,CNP0117092,CNP0323701,CNP0279185,CNP0175031,CNP0317380,CNP0381902,CNP0280304,CNP0179755,CNP0318359,CNP0132885,CNP0262478,CNP0235234,CNP0316812,CNP0323385,CNP0326783,CNP0266325,CNP0135309 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nan,nan,nan,nan,Stilbenes,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Stilbenes,Coumarins and derivatives,nan,nan,nan,nan,Naphthopyrans,nan,nan,nan,Coumarins and derivatives,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Carboxylic acids and derivatives,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Benzofurans,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Benzene and substituted derivatives,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,Benzene and substituted derivatives,nan,nan,nan,nan,nan,Stilbenes,nan,nan,nan,nan,nan 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InChI=1S/C15H20NO/c1-11-5-6-12-8-14(11)15(17-10-12)13-4-3-7-16(2)9-13/h3-5,7,9,12,14-15H,6,8,10H2,1-2H3/q+1,InChI=1S/C12H22O4/c1-9(2)12(16-14)6-5-10(3)7-8-15-11(4)13/h10,12,14H,1,5-8H2,2-4H3,InChI=1S/C12H22O4/c1-9-6-4-2-3-5-7-10(13)11(14)8-12(15)16-9/h9-11,13-14H,2-8H2,1H3,InChI=1S/C12H22O4/c1-2-3-4-5-11-7-9(12(15)16-11)6-10(14)8-13/h9-11,13-14H,2-8H2,1H3,InChI=1S/C12H22O4/c1-11(13)16-10-8-6-4-2-3-5-7-9-12(14)15/h2-10H2,1H3,(H,14,15),InChI=1S/C12H22O4/c1-8(2)4-3-5-11(14)10-6-9(7-13)16-12(10)15/h8-11,13-14H,3-7H2,1-2H3,InChI=1S/C12H22O4/c1-3-8(2)4-5-11(14)10-6-9(7-13)16-12(10)15/h8-11,13-14H,3-7H2,1-2H3,InChI=1S/C12H22O4/c1-10(13)9-11(14)7-5-3-2-4-6-8-12(15)16/h6,8,10-11,13-14H,2-5,7,9H2,1H3,(H,15,16),InChI=1S/C8H18N6O2/c1-5(11-12-6(9)15)4-8(2,3)14-13-7(10)16/h14H,4H2,1-3H3,(H3,9,12,15)(H3,10,13,16),InChI=1S/C12H22O4/c1-2-5-10(13)6-3-7-11(14)8-4-9-12(15)16/h3,7,10-11,13-14H,2,4-6,8-9H2,1H3,(H,15,16),InChI=1S/C12H22O4/c1-10(16-11(2)13)8-6-4-3-5-7-9-12(14)15/h10H,3-9H2,1-2H3,(H,14,15),InChI=1S/C12H22O4/c1-15-11(13)9-7-5-3-4-6-8-10-12(14)16-2/h3-10H2,1-2H3,InChI=1S/C12H22O4/c1-9(2)10(8-12(14)16-4)6-5-7-11(13)15-3/h9-10H,5-8H2,1-4H3,InChI=1S/C12H22O4/c1-3-4-5-6-10(14)7-8-11(15)12(16)9(2)13/h9,12-13,16H,3-8H2,1-2H3,InChI=1S/C12H22O4/c1-10(13)6-3-2-4-7-11(14)8-5-9-12(15)16/h5,9-11,13-14H,2-4,6-8H2,1H3,(H,15,16),InChI=1S/C12H22O4/c1-8(13)12(2,16)5-3-4-9-6-10(9)7-11(14)15/h8-10,13,16H,3-7H2,1-2H3,(H,14,15),InChI=1S/C12H22O4/c1-2-9-3-4-12(15-7-9)5-11(14)10(6-13)8-16-12/h9-11,13-14H,2-8H2,1H3,InChI=1S/C12H22O4/c1-10(13)6-4-2-3-5-7-11(14)8-9-12(15)16/h8-11,13-14H,2-7H2,1H3,(H,15,16),InChI=1S/C12H22O4/c1-8(2)4-3-5-10(14)11-9(6-13)7-16-12(11)15/h8-11,13-14H,3-7H2,1-2H3,InChI=1S/C12H22O4/c1-2-3-4-5-6-10(14)11-9(7-13)8-16-12(11)15/h9-11,13-14H,2-8H2,1H3,InChI=1S/C12H22O4/c1-3-8(2)4-5-10(14)11-9(6-13)7-16-12(11)15/h8-11,13-14H,3-7H2,1-2H3,InChI=1S/C15H20NO/c1-12-15(17,13-6-4-3-5-7-13)14-8-10-16(12,2)11-9-14/h3-7,14,17H,1,8-11H2,2H3/q+1,InChI=1S/C12H22O4/c1-5-6-11(3,15)10(14)12(4)7-8(2)9(13)16-12/h8,10,14-15H,5-7H2,1-4H3,InChI=1S/C12H22O4/c1-5-9(13)8(3)10(14)12(4)6-7(2)11(15)16-12/h7-10,13-14H,5-6H2,1-4H3,InChI=1S/C12H22O4/c1-4-15-12(14)9(3)11-6-5-10(16-11)7-8(2)13/h8-11,13H,4-7H2,1-3H3,InChI=1S/C12H22O4/c1-3-9(13)5-4-6-11-8(2)10(14)7-12(15)16-11/h8-11,13-14H,3-7H2,1-2H3,InChI=1S/C12H22O4/c1-9(13)6-4-2-3-5-7-11-10(14)8-12(15)16-11/h9-11,13-14H,2-8H2,1H3,InChI=1S/C12H22O4/c1-3-9-15-11(13)7-5-6-8-12(14)16-10-4-2/h3-10H2,1-2H3,InChI=1S/C12H22O4/c1-10(14)5-3-2-4-6-11(9-13)7-8-12(15)16/h7-8,10-11,13-14H,2-6,9H2,1H3,(H,15,16),InChI=1S/C15H19NO/c1-11(2)16-10-15(17)14-8-7-12-5-3-4-6-13(12)9-14/h3-9,11,15-17H,10H2,1-2H3/p+1,InChI=1S/C12H22O4/c1-3-15-11(13)9-7-5-6-8-10-12(14)16-4-2/h3-10H2,1-2H3,InChI=1S/C12H22O4/c1-4-15-11(13)8-6-7-10(3)9-12(14)16-5-2/h10H,4-9H2,1-3H3,InChI=1S/C13H18N4/c1-9(2)17-7-5-10(8-17)12-15-11-4-3-6-14-13(11)16-12/h3-4,6,9-10H,5,7-8H2,1-2H3,(H,14,15,16),InChI=1S/C12H22O4/c1-4-9(13)7-10-5-6-11(16-10)8(2)12(14)15-3/h8-11,13H,4-7H2,1-3H3,InChI=1S/C12H22O4/c1-2-3-8-6-11(15)12(16-8)10(14)5-7-4-9(7)13/h7-15H,2-6H2,1H3,InChI=1S/C12H22O4/c1-9(2)15-11(13)7-5-6-8-12(14)16-10(3)4/h9-10H,5-8H2,1-4H3,InChI=1S/C12H22O4/c1-9(2)7-15-11(13)5-6-12(14)16-8-10(3)4/h9-10H,5-8H2,1-4H3,InChI=1S/C12H22O4/c1-11(2,3)15-9(13)7-8-10(14)16-12(4,5)6/h7-8H2,1-6H3,InChI=1S/C15H22Si/c1-16(2,3)15(14-11-7-8-12-14)13-9-5-4-6-10-13/h4-6,9-10H,7-8,11-12H2,1-3H3 230.15394068009,230.151809184,230.151809184,230.151809184,230.151809184,230.151809184,230.151809184,230.151809184,230.149123816,230.151809184,230.151809184,230.151809184,230.151809184,230.151809184,230.151809184,230.151809184,230.151809184,230.151809184,230.151809184,230.151809184,230.151809184,230.15394068009,230.151809184,230.151809184,230.151809184,230.151809184,230.151809184,230.151809184,230.151809184,230.15394068009,230.151809184,230.151809184,230.153146576,230.151809184,230.151809184,230.151809184,230.151809184,230.151809184,230.149077234 CNP0352939,CNP0299288,CNP0369043,CNP0364391,CNP0256330,CNP0087343,CNP0087354,CNP0433239,CNP0238673,CNP0115175,CNP0118107,CNP0302547,CNP0337164,CNP0162328,CNP0427333,CNP0435158,CNP0408372,CNP0236951,CNP0228048,CNP0301867,CNP0326697,CNP0208178,CNP0102493,CNP0418281,CNP0352005,CNP0289167,CNP0214058,CNP0002393,CNP0430634,CNP0112529,CNP0110680,CNP0240427,CNP0010629,CNP0430567,CNP0273203,CNP0183610,CNP0252399,CNP0299759,CNP0414080 C15H20NO+,C12H22O4,C12H22O4,C12H22O4,C12H22O4,C12H22O4,C12H22O4,C12H22O4,C8H18N6O2,C12H22O4,C12H22O4,C12H22O4,C12H22O4,C12H22O4,C12H22O4,C12H22O4,C12H22O4,C12H22O4,C12H22O4,C12H22O4,C12H22O4,C15H20NO+,C12H22O4,C12H22O4,C12H22O4,C12H22O4,C12H22O4,C12H22O4,C12H22O4,C15H20NO+,C12H22O4,C12H22O4,C13H18N4,C12H22O4,C12H22O4,C12H22O4,C12H22O4,C12H22O4,C15H22Si nan,Fatty Acyls,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Fatty Acyls,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan 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244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.105921612,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.105921612,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.105921612,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.105921612,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.105921612,244.109944372,244.109944372,244.109944372,244.109944372,244.105921612,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.109944372,244.10915026791,244.109944372,244.109944372,244.109944372 CNP0330810,CNP0264795,CNP0232663,CNP0195899,CNP0329262,CNP0144976,CNP0311281,CNP0338903,CNP0318016,CNP0085679,CNP0182019,CNP0180117,CNP0211641,CNP0108472,CNP0263043,CNP0262868,CNP0238243,CNP0296817,CNP0078620,CNP0425899,CNP0311590,CNP0320520,CNP0347505,CNP0262478,CNP0322719,CNP0324687,CNP0224910,CNP0181955,CNP0261307,CNP0232985,CNP0331261,CNP0236321,CNP0139736,CNP0315904,CNP0151467,CNP0073576,CNP0116152,CNP0170056,CNP0037472,CNP0132885,CNP0185184,CNP0318476,CNP0158688,CNP0290223,CNP0248851,CNP0240973,CNP0430416,CNP0252483,CNP0123158,CNP0420585,CNP0000092,CNP0407369,CNP0122701,CNP0165661,CNP0112482,CNP0333138,CNP0131422,CNP0253074,CNP0314626,CNP0169262,CNP0395722,CNP0277054,CNP0385409,CNP0169280,CNP0230724,CNP0154404,CNP0309212,CNP0337105,CNP0122278,CNP0412941,CNP0210858,CNP0333421,CNP0116552,CNP0252054,CNP0315802,CNP0191765,CNP0255189,CNP0268551,CNP0285815,CNP0310810,CNP0180744,CNP0285611,CNP0312028,CNP0364053,CNP0410094,CNP0353623,CNP0138341,CNP0424997,CNP0265886,CNP0280472,CNP0294295,CNP0257928,CNP0179755,CNP0077048,CNP0168587,CNP0059183,CNP0323701,CNP0195592,CNP0166108,CNP0356607,CNP0434829,CNP0131983,CNP0262498,CNP0233304,CNP0245688,CNP0184896,CNP0254590,CNP0291237,CNP0384771,CNP0155068,CNP0356213,CNP0125024,CNP0105055,CNP0381902,CNP0188996,CNP0105929,CNP0090495,CNP0175031,CNP0266325,CNP0280304,CNP0279808,CNP0177458,CNP0325203,CNP0408686,CNP0108036,CNP0312956,CNP0256256,CNP0326783,CNP0318359,CNP0290506,CNP0219738,CNP0071425,CNP0279185,CNP0415627,CNP0113327,CNP0158567,CNP0117092,CNP0323385,CNP0210548,CNP0317380,CNP0273440,CNP0195309,CNP0227950,CNP0413219,CNP0353275,CNP0276207,CNP0235234,CNP0316812,CNP0135309 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nan,nan,nan,nan,nan,Stilbenes,nan,nan,nan,Naphthopyrans,nan,nan,Coumarins and derivatives,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Benzofurans,nan,nan,nan,nan,nan,nan,nan,nan,nan,Coumarins and derivatives,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Carboxylic acids and derivatives,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Stilbenes,nan,nan,nan,nan,Prenol lipids,Benzene and substituted derivatives,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Benzene and substituted derivatives,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,nan,Stilbenes,nan,nan 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InChI=1S/C39H59N3O4/c1-27(2)19-24-35-30(26-45-3)20-22-31(42-39(40)41)14-10-18-34-29(21-23-32(43)15-7-6-13-28-11-4-5-12-28)25-36(38(44)37(34)35)46-33-16-8-9-17-33/h7,15,25,27-28,30-31,33,35,44H,4-6,8-9,11-14,16-17,19-24,26H2,1-3H3,(H4,40,41,42),InChI=1S/C40H59NO5/c1-29(2)12-9-13-30(3)14-10-17-34(37(44)20-19-32-15-7-6-8-16-32)35-22-24-40(38(35)45)36(18-11-27-42)33(31(4)28-43)21-23-39(40,46)25-26-41-5/h6-8,10,12,14-17,28,35-38,41-42,44-46H,3,9,11,13,18-27H2,1-2,4-5H3,InChI=1S/C40H59NO5/c1-10-11-24(19-29(43)35-37(4,5)46-35)33-28-12-13-32-38(6)20-27(25-16-23(22-41-9)17-26(42)18-25)34(45)36(2,3)31(38)14-15-39(32,7)40(28,8)21-30(33)44/h16-18,24,27,29,31-32,35,41-43H,10-15,19-22H2,1-9H3,InChI=1S/C40H59NO5/c1-9-28(4)23-29(5)14-10-11-15-38(44)35(24-32-17-19-33(42)20-18-32)41(8)36-26-40(46-39(36)45)22-21-30(6)34(25-40)31(7)37(43)16-12-13-27(2)3/h10,13-14,17-20,26,28-29,31,34-35,38,42,44H,6,9,11-12,15-16,21-25H2,1-5,7-8H3,InChI=1S/C39H59N3O4/c1-26-15-17-29-24-30(19-20-42-39(40)41)35(25-45-2)37(33(29)21-26)34-22-28(23-36(38(34)44)46-32-13-7-8-14-32)16-18-31(43)12-6-5-11-27-9-3-4-10-27/h6,12,22-24,26-27,30,32-33,35,37,44H,3-5,7-11,13-21,25H2,1-2H3,(H4,40,41,42),InChI=1S/C33H64NO8P/c1-3-5-7-9-11-13-14-15-16-17-18-20-21-23-25-32(35)39-29-31(30-41-43(37,38)40-28-27-34)42-33(36)26-24-22-19-12-10-8-6-4-2/h4,6,31H,3,5,7-30,34H2,1-2H3,(H,37,38),InChI=1S/C33H64NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-32(35)39-29-31(30-41-43(37,38)40-28-27-34)42-33(36)26-24-22-20-18-16-14-12-10-8-6-4-2/h9,11,31H,3-8,10,12-30,34H2,1-2H3,(H,37,38),InChI=1S/C33H64NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-32(35)39-29-31(30-41-43(37,38)40-28-27-34)42-33(36)26-24-22-20-18-16-14-12-10-8-6-4-2/h10,12,31H,3-9,11,13-30,34H2,1-2H3,(H,37,38) 633.4505573680001,633.4393239880001,633.4393239880001,633.4393239880001,633.4505573680001,633.4369546379999,633.4369546379999,633.4369546379999 CNP0423597,CNP0367291,CNP0088525,CNP0396875,CNP0420806,CNP0077013,CNP0037237,CNP0022980 C39H59N3O4,C40H59NO5,C40H59NO5,C40H59NO5,C39H59N3O4,C33H64NO8P,C33H64NO8P,C33H64NO8P nan,nan,nan,nan,nan,nan,nan,nan O=C(C=CCCC1CCCC1)CCC2=CC(OC3CCCC3)=C(O)C4=C2C#CCC(N=C(N)N)CCC(COC)C4CCC(C)C,O=CC(=C1CCC(O)(CCNC)C2(CCC(C(=CC=CC(=C)CCC=C(C)C)C(O)CCC=3C=CC=CC3)C2O)C1CCCO)C,O=C1C(=C2CCC3C4(C)CC(C=5C=C(O)C=C(C5)CNC)C(=O)C(C)(C)C4CCC3(C)C2(C)C1)C(CCC)CC(O)C6OC6(C)C,O=C1OC2(C=C1N(C)C(CC3=CC=C(O)C=C3)C(O)CCC=CC(C)CC(C)CC)CCC(=C)C(C2)C(C(=O)CCC=C(C)C)C,O=C(C=CCCC1CCCC1)CCC2=CC(OC3CCCC3)=C(O)C(=C2)C4C5C(=CC(CCN=C(N)N)C4COC)CCC(C)C5,O=C(OCC(OC(=O)CCCCCCCC=CC)COP(=O)(O)OCCN)CCCCCCCCCCCCCCCC,O=C(OCC(OC(=O)CCCCCCCCCCCCC)COP(=O)(O)OCCN)CCCCCCCC=CCCCC,O=C(OCC(OC(=O)CCCCCCCC=CCCCC)COP(=O)(O)OCCN)CCCCCCCCCCCCC 1235,1235,1235,1235,1235,1235,1235,1235 1.0,0.05557124300624126,0.05043311976802248,0.049808838945004576,0.0496244547311893,0.04644945342421155,0.046184128864091914,0.045810616523676455 1.0 InChI=1S/C42H82NO6P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-42(45)43-40(39-49-50(46,47)48)41(44)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2/h17-18,35,37,40-41,44H,3-16,19-34,36,38-39H2,1-2H3,(H,43,45)(H2,46,47,48) 727.5879759740001 CNP0081829 C42H82NO6P nan O=C(NC(COP(=O)(O)O)C(O)C=CCCCCCCCCCCCCC)CCCCCCCCCCCCCC=CCCCCCCCC 1799 1.0 1.0,0.9440274168082888,0.8857980770438538,0.8327397907076244,0.7090295759690229 InChI=1S/C40H60N4O5/c1-3-43-37(36-22-33-34(24-42-23-27(2)46)32-11-9-10-29(32)15-17-35(33)44-36)26-48-40-20-28(14-18-38(40)47)13-16-31-21-30(25-45)39(49-31)12-7-5-4-6-8-19-41/h14,18,20-22,27,29,32,34,37,42-43,45-46H,3-13,15-17,19,23-26,41H2,1-2H3/p+1,InChI=1S/C41H63N3O5/c1-26-22-40(17-11-28(23-40)12-18-41(48)15-5-8-32(46)24-41)36-39(3,49-36)16-13-34-33(26)25-38(34,2)30-10-9-29(21-30)35(47)44-37(42)43-19-14-27-6-4-7-31(45)20-27/h4,6-7,20,28-30,32-36,45-48H,1,5,8-19,21-25H2,2-3H3,(H3,42,43,44),InChI=1S/C41H63N3O5/c1-25-21-40(16-11-27(22-40)12-17-41(48)14-5-6-31(46)23-41)36-39(3,49-36)15-13-33-32(25)24-38(33,2)34-20-29(35(47)44-37(42)43-4)19-28(34)18-26-7-9-30(45)10-8-26/h7-10,27-29,31-36,45-48H,1,5-6,11-24H2,2-4H3,(H3,42,43,44),InChI=1S/C43H66O6/c1-8-9-32-42-16-14-31-38(4)20-19-36(2)17-18-37(3,35(45)46)27-33(36)39(38,5)21-22-40(31,6)41(42,28-44)23-24-43(32,47)49-34(42)26-30-12-10-29(11-13-30)15-25-48-7/h10-13,31-34,44,47H,8-9,14-28H2,1-7H3,(H,45,46)/p-1,InChI=1S/C43H66O6/c1-7-8-9-13-17-40-24-23-39(6)31(38(40,5)22-21-36(3)19-20-37(4,35(46)47)26-32(36)40)16-18-41-29(2)43(48,27-33(45)42(39,41)28-44)49-34(41)25-30-14-11-10-12-15-30/h10-12,14-15,29,31-34,44-45,48H,7-9,13,16-28H2,1-6H3,(H,46,47)/p-1 677.46364747209,677.4767721159999,677.4767721159999,677.47866337991,677.4786633799099 CNP0006615,CNP0093809,CNP0256826,CNP0053087,CNP0060763 C40H61N4O5+,C41H63N3O5,C41H63N3O5,C43H65O6-,C43H65O6- nan,nan,nan,nan,nan OC1=CC=C(C=C1OCC(NCC)[C+]2N=C3C(=C2)C(CNCC(O)C)C4CCCC4CC3)CCC=5[O+]=C([C-](C5)CO)CCCCCCCN,N=C(NCCC=1C=CC=C(O)C1)NC(O)C2CCC(C2)C3(C)CC4C(=C)CC5(CCC(CCC6(O)CCCC(O)C6)C5)C7OC7(C)CCC43,N=C(NC)NC(O)C1CC(CC2=CC=C(O)C=C2)C(C1)C3(C)CC4C(=C)CC5(CCC(CCC6(O)CCCC(O)C6)C5)C7OC7(C)CCC43,O=C([O-])C1(C)CCC2(C)CCC3(C)C4CCC56C(OC(O)(CCC5(CO)C4(C)CCC3(C)C2C1)C6CCC)CC7=CC=C(C=C7)CCOC,O=C([O-])C1(C)CCC2(C)CCC3(C)C4CCC56C(OC(O)(CC(O)C5(CO)C4(C)CCC3(CCCCCC)C2C1)C6C)CC=7C=CC=CC7 1241,1241,1241,1241,1241 1.0,0.04909356275868723,0.04941929696311508,0.04658538724109907,0.0437298379436579 1.0,0.9990695431501636,0.9850104696694814,0.9377343871250138,0.9368039302751772,0.7974660339244997,0.6686219308546761,0.668189649351186 InChI=1S/C41H72NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-46-40(39-49-50(44,45)48-37-35-42)38-47-41(43)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12-15,18,20,24,26,33,36,40H,3-5,7,9-11,16-17,19,21-23,25,27-32,34-35,37-39,42H2,1-2H3,(H,44,45),InChI=1S/C41H72NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-46-40(39-49-50(44,45)48-37-35-42)38-47-41(43)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,17-20,24,26,33,36,40H,3-5,7,9-11,13,15-16,21-23,25,27-32,34-35,37-39,42H2,1-2H3,(H,44,45),InChI=1S/C43H67N3O6/c1-3-4-5-9-30(20-21-44)10-6-7-13-42-33(27-47)23-34(52-42)17-14-31-15-19-40(49)43(22-31)51-28-41(50)39-24-36-37(26-45-25-29(2)48)35-12-8-11-32(35)16-18-38(36)46-39/h15,19,22-24,29-30,32,35,37,41,45-50H,3-14,16-18,20-21,25-28,44H2,1-2H3,InChI=1S/C41H72NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-46-38-40(39-48-50(44,45)47-37-35-42)49-41(43)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12-15,18,20,24,26,33,36,40H,3-5,7,9-11,16-17,19,21-23,25,27-32,34-35,37-39,42H2,1-2H3,(H,44,45),InChI=1S/C41H72NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-46-38-40(39-48-50(44,45)47-37-35-42)49-41(43)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,17-20,24,26,33,36,40H,3-5,7,9-11,13,15-16,21-23,25,27-32,34-35,37-39,42H2,1-2H3,(H,44,45),InChI=1S/C44H67NO7/c1-3-4-9-18-37(47)26-23-35(22-21-34-16-10-7-11-17-34)40(31-39(49)32-46)41(19-12-5-6-13-20-42(50)51)45-33-43(2,52)44(29-14-8-15-30-44)36-24-27-38(48)28-25-36/h7,10-11,16-17,23-28,37,39,41,45-49,52H,3-6,8-9,12-15,18-22,29-33H2,1-2H3,(H,50,51),InChI=1S/C41H72NO7P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-41(43)47-38-40(39-49-50(44,45)48-37-35-42)46-36-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,26,28,33,36,40H,3-4,6,8-10,12,14-16,18,20,23-25,27,29-32,34-35,37-39,42H2,1-2H3,(H,44,45),InChI=1S/C41H72NO7P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-41(43)49-40(39-48-50(44,45)47-37-35-42)38-46-36-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,26,28,33,36,40H,3-4,6,8-10,12,14-16,18,20,23-25,27,29-32,34-35,37-39,42H2,1-2H3,(H,44,45) 721.5046402739999,721.5046402739999,721.5029868639999,721.5046402739999,721.5046402739999,721.4917534840001,721.5046402739999,721.5046402739999 CNP0194192,CNP0099821,CNP0127283,CNP0015163,CNP0180602,CNP0102316,CNP0168307,CNP0302299 C41H72NO7P,C41H72NO7P,C43H67N3O6,C41H72NO7P,C41H72NO7P,C44H67NO7,C41H72NO7P,C41H72NO7P nan,nan,nan,nan,nan,nan,nan,nan O=C(OCC(OC=CCCCCCCCCC=CCCCCCC)COP(=O)(O)OCCN)CCCCC=CCC=CCC=CCC=CCC,O=C(OCC(OC=CCCCCCCC=CCCCCCCCC)COP(=O)(O)OCCN)CCCCC=CCC=CCC=CCC=CCC,OC1=CC=C(C=C1OCC(O)C2=CC3=C(N2)CCC4CCCC4C3CNCC(O)C)CCC=5OC(=C(C5)CO)CCCCC(CCN)CCCCC,O=C(OC(COC=CCCCCCCCCC=CCCCCCC)COP(=O)(O)OCCN)CCCCC=CCC=CCC=CCC=CCC,O=C(OC(COC=CCCCCCCC=CCCCCCCCC)COP(=O)(O)OCCN)CCCCC=CCC=CCC=CCC=CCC,O=C(O)CCCCCCC(NCC(O)(C)C1(C2=CC=C(O)C=C2)CCCCC1)C(=C(C=CC(O)CCCCC)CCC=3C=CC=CC3)CC(O)CO,O=C(OCC(OC=CCCCCCCCCCCCCCC)COP(=O)(O)OCCN)CCCC=CCC=CCC=CCC=CCC=CCC,O=C(OC(COC=CCCCCCCCCCCCCCC)COP(=O)(O)OCCN)CCCC=CCC=CCC=CCC=CCC=CCC 1245,1245,1245,1245,1245,1245,1245,1245 1.0,0.05948259859122319,0.05697493187591245,0.05852086685284209,0.058496666294937265,0.05094179944311557,0.05009101200375471,0.0506725163161716 1.0 InChI=1S/C34H57N3O3/c1-22-17-33(14-9-23(18-33)10-15-34(39)12-5-6-26(38)19-34)29-32(3,40-29)13-11-28-27(22)20-31(28,2)25-8-7-24(16-25)21-37-30(35)36-4/h23-29,38-39H,1,5-21H2,2-4H3,(H3,35,36,37) 555.4399926839999 CNP0134071 C34H57N3O3 nan N=C(NC)NCC1CCC(C1)C2(C)CC3C(=C)CC4(CCC(CCC5(O)CCCC(O)C5)C4)C6OC6(C)CCC32 1285 1.0 1.0,0.952379934684832,0.9358263542348232 InChI=1S/C37H61NO5/c1-27(2)11-7-12-28(3)13-8-14-29(4)15-9-16-31(26-41)33-19-21-37(35(33)42)34(17-10-24-39)32(30(5)25-40)18-20-36(37,43)22-23-38-6/h9,13,15-16,25,27,33-35,38-39,41-43H,4,7-8,10-12,14,17-24,26H2,1-3,5-6H3,InChI=1S/C37H61NO5/c1-7-8-9-18-34(41)31(16-11-15-28(4)14-10-13-27(2)3)32-20-22-37(35(32)42)33(17-12-25-39)30(29(5)26-40)19-21-36(37,43)23-24-38-6/h11,13,15-16,26,32-35,38-39,41-43H,4,7-10,12,14,17-25H2,1-3,5-6H3,InChI=1S/C38H64O5/c1-7-9-10-11-14-35-21-20-34(6)27(33(35,5)19-18-31(3)16-17-32(4,30(40)41)24-29(31)35)13-15-36-26-43-38(42,28(36)12-8-2)23-22-37(34,36)25-39/h27-29,39,42H,7-26H2,1-6H3,(H,40,41)/p-1 599.454974052,599.454974052,599.4680986959099 CNP0419720,CNP0373846,CNP0155293 C37H61NO5,C37H61NO5,C38H63O5- Prenol lipids,nan,nan O=CC(=C1CCC(O)(CCNC)C2(CCC(C(=CC=CC(=C)CCC=C(C)CCCC(C)C)CO)C2O)C1CCCO)C,O=CC(=C1CCC(O)(CCNC)C2(CCC(C(=CC=CC(=C)CCC=C(C)C)C(O)CCCCC)C2O)C1CCCO)C,O=C([O-])C1(C)CCC2(C)CCC3(C)C4CCC56COC(O)(CCC5(CO)C4(C)CCC3(CCCCCC)C2C1)C6CCC 1292,1292,1292 1.0,0.062630682659432,0.060991665025842766 1.0,0.8657262301336099,0.8615696236581943,0.7822437069300265,0.7818992224593851,0.7720637353862999,0.7661414526750121,0.765954089273774,0.7516348306428892,0.7514474672416509,0.6913058692169458,0.6913058692169458,0.6877281496093633,0.6875407862081252,0.6875407862081252 InChI=1S/C46H82N6O6/c1-3-39-23-17-18-28-45(58-39)34-37-25-26-40-42(46(29-20-22-36(2)57-46)50-44(49-45)52(37)40)43(55)56-33-19-15-13-11-9-7-5-4-6-8-10-12-14-16-24-41(54)51(32-21-30-47)35-38(53)27-31-48/h17,23,36-40,42,53H,3-16,18-22,24-35,47-48H2,1-2H3,(H,49,50)/p+1,InChI=1S/C46H90NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2/h17,19,44H,6-16,18,20-43H2,1-5H3,InChI=1S/C46H90NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-28-30-32-34-36-38-45(48)52-42-44(43-54-56(50,51)53-41-40-47(3,4)5)55-46(49)39-37-35-33-31-29-26-19-17-15-13-11-9-7-2/h17,19,44H,6-16,18,20-43H2,1-5H3,InChI=1S/C46H90NO8P/c1-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-29-30-32-34-36-38-45(48)52-42-44(43-54-56(50,51)53-41-40-47(3,4)5)55-46(49)39-37-35-33-31-28-17-15-13-11-9-7-2/h13,15,44H,6-12,14,16-43H2,1-5H3,InChI=1S/C46H90NO8P/c1-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-17-15-13-11-9-7-2/h13,15,44H,6-12,14,16-43H2,1-5H3,InChI=1S/C46H90NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2/h20-21,44H,6-19,22-43H2,1-5H3,InChI=1S/C46H90NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-26-28-30-32-34-36-38-45(48)52-42-44(43-54-56(50,51)53-41-40-47(3,4)5)55-46(49)39-37-35-33-31-29-27-24-21-19-17-15-13-11-9-7-2/h17,19,44H,6-16,18,20-43H2,1-5H3,InChI=1S/C46H90NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h17,19,44H,6-16,18,20-43H2,1-5H3,InChI=1S/C46H90NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-26-28-30-32-34-36-38-45(48)52-42-44(43-54-56(50,51)53-41-40-47(3,4)5)55-46(49)39-37-35-33-31-29-27-24-21-19-17-15-13-11-9-7-2/h21,24,44H,6-20,22-23,25-43H2,1-5H3,InChI=1S/C46H90NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h21,24,44H,6-20,22-23,25-43H2,1-5H3,InChI=1S/C46H90NO8P/c1-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-29-30-32-34-36-38-45(48)52-42-44(43-54-56(50,51)53-41-40-47(3,4)5)55-46(49)39-37-35-33-31-28-17-15-13-11-9-7-2/h19-20,44H,6-18,21-43H2,1-5H3,InChI=1S/C46H90NO8P/c1-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-17-15-13-11-9-7-2/h19-20,44H,6-18,21-43H2,1-5H3,InChI=1S/C46H90NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h20,22,44H,6-19,21,23-43H2,1-5H3,InChI=1S/C46H90NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-28-30-32-34-36-38-45(48)52-42-44(43-54-56(50,51)53-41-40-47(3,4)5)55-46(49)39-37-35-33-31-29-26-19-17-15-13-11-9-7-2/h20-21,44H,6-19,22-43H2,1-5H3,InChI=1S/C46H90NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-26-28-30-32-34-36-38-45(48)52-42-44(43-54-56(50,51)53-41-40-47(3,4)5)55-46(49)39-37-35-33-31-29-27-24-21-19-17-15-13-11-9-7-2/h20,22,44H,6-19,21,23-43H2,1-5H3 815.6368607960901,815.6404054699999,815.6404054699999,815.6404054699999,815.6404054699999,815.6404054699999,815.6404054699999,815.6404054699999,815.6404054699999,815.6404054699999,815.6404054699999,815.6404054699999,815.6404054699999,815.6404054699999,815.6404054699999 CNP0435770,CNP0374391,CNP0002153,CNP0394016,CNP0090370,CNP0337641,CNP0196631,CNP0065215,CNP0002224,CNP0384384,CNP0098068,CNP0374674,CNP0008879,CNP0050094,CNP0257174 C46H83N6O6+,C46H90NO8P,C46H90NO8P,C46H90NO8P,C46H90NO8P,C46H90NO8P,C46H90NO8P,C46H90NO8P,C46H90NO8P,C46H90NO8P,C46H90NO8P,C46H90NO8P,C46H90NO8P,C46H90NO8P,C46H90NO8P nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan O=C(OCCCCCCCCCCCCCCCCC(=O)N(CCCN)CC(O)CCN)C1C2[N+]3=C(NC4(OC(C=CCC4)CC)CC3CC2)NC51OC(C)CCC5,O=C(OCC(OC(=O)CCCCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C)CCCCCCCC=CCCCCCC,O=C(OCC(OC(=O)CCCCCCCC=CCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C)CCCCCCCCCCCCCCCCCCCCC,O=C(OCC(OC(=O)CCCCCCCC=CCCCC)COP(=O)([O-])OCC[N+](C)(C)C)CCCCCCCCCCCCCCCCCCCCCCC,O=C(OCC(OC(=O)CCCCCCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C)CCCCCCCC=CCCCC,O=C(OCC(OC(=O)CCCCCCCCCCCC=CCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C)CCCCCCCCCCCCCCC,O=C(OCC(OC(=O)CCCCCCCCCC=CCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C)CCCCCCCCCCCCCCCCCCC,O=C(OCC(OC(=O)CCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C)CCCCCCCCCC=CCCCCCC,O=C(OCC(OC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C)CCCCCCCCCCCCCCCCCCC,O=C(OCC(OC(=O)CCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C)CCCCCCCC=CCCCCCCCC,O=C(OCC(OC(=O)CCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C)CCCCCCCCCCCCCC=CCCCCCCCC,O=C(OCC(OC(=O)CCCCCCCCCCCCCC=CCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C)CCCCCCCCCCCCC,O=C(OCC(OC(=O)CCCCCCCCCC=CCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C)CCCCCCCCCCCCCCCCC,O=C(OCC(OC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C)CCCCCCCCCCCC=CCCCCCCCC,O=C(OCC(OC(=O)CCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C)CCCCCCCCCC=CCCCCCCCC 1789,1789,1789,1789,1789,1789,1789,1789,1789,1789,1789,1789,1789,1789,1789 1.0,0.022963632836938693,0.022938606895022143,0.022461004361258627,0.022458930301949814,0.022399713166609284,0.022364056506778075,0.022362928436169414,0.022276715575533203,0.022275587504924543,0.021913489204824013,0.021913489204824013,0.021891948603465043,0.02189082053285638,0.02189082053285638 1.0,0.9146821098813176,0.9128769830412646,0.9063044800094816,0.9044993531694292,0.9006015013990534,0.8919138956129196,0.8913264343841083,0.8700594087640602,0.8694719475352489,0.8621227047978723,0.8615352435690611 InChI=1S/C44H86NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-39-49-41-43(42-51-53(47,48)50-40-38-45(3,4)5)52-44(46)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h15,17,21,23,43H,6-14,16,18-20,22,24-42H2,1-5H3,InChI=1S/C44H86NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-39-49-43(42-52-53(47,48)51-40-38-45(3,4)5)41-50-44(46)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h17,19,36,39,43H,6-16,18,20-35,37-38,40-42H2,1-5H3,InChI=1S/C44H86NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-39-49-41-43(42-51-53(47,48)50-40-38-45(3,4)5)52-44(46)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h17,19,36,39,43H,6-16,18,20-35,37-38,40-42H2,1-5H3,InChI=1S/C44H86NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-39-49-43(42-52-53(47,48)51-40-38-45(3,4)5)41-50-44(46)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h21,23,36,39,43H,6-20,22,24-35,37-38,40-42H2,1-5H3,InChI=1S/C44H86NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-39-49-41-43(42-51-53(47,48)50-40-38-45(3,4)5)52-44(46)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h21,23,36,39,43H,6-20,22,24-35,37-38,40-42H2,1-5H3,InChI=1S/C44H86NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-39-49-41-43(42-51-53(47,48)50-40-38-45(3,4)5)52-44(46)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h17,19-20,22,43H,6-16,18,21,23-42H2,1-5H3,InChI=1S/C44H86NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-44(46)50-41-43(42-52-53(47,48)51-40-38-45(3,4)5)49-39-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h20,22,36,39,43H,6-19,21,23-35,37-38,40-42H2,1-5H3,InChI=1S/C44H86NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-44(46)52-43(42-51-53(47,48)50-40-38-45(3,4)5)41-49-39-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h20,22,36,39,43H,6-19,21,23-35,37-38,40-42H2,1-5H3,InChI=1S/C44H86NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-39-49-43(42-52-53(47,48)51-40-38-45(3,4)5)41-50-44(46)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h16,18,36,39,43H,6-15,17,19-35,37-38,40-42H2,1-5H3,InChI=1S/C44H86NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-39-49-41-43(42-51-53(47,48)50-40-38-45(3,4)5)52-44(46)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h16,18,36,39,43H,6-15,17,19-35,37-38,40-42H2,1-5H3,InChI=1S/C44H86NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-39-49-43(42-52-53(47,48)51-40-38-45(3,4)5)41-50-44(46)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h20,22,36,39,43H,6-19,21,23-35,37-38,40-42H2,1-5H3,InChI=1S/C44H86NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-39-49-41-43(42-51-53(47,48)50-40-38-45(3,4)5)52-44(46)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h20,22,36,39,43H,6-19,21,23-35,37-38,40-42H2,1-5H3 771.614190722,771.614190722,771.614190722,771.614190722,771.614190722,771.614190722,771.614190722,771.614190722,771.614190722,771.614190722,771.614190722,771.614190722 CNP0084089,CNP0380285,CNP0084041,CNP0084232,CNP0357347,CNP0247983,CNP0084560,CNP0084040,CNP0104241,CNP0179713,CNP0084189,CNP0145862 C44H86NO7P,C44H86NO7P,C44H86NO7P,C44H86NO7P,C44H86NO7P,C44H86NO7P,C44H86NO7P,C44H86NO7P,C44H86NO7P,C44H86NO7P,C44H86NO7P,C44H86NO7P nan,nan,nan,nan,nan,nan,Glycerophospholipids,nan,Glycerophospholipids,nan,Glycerophospholipids,nan O=C(OC(COCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C)CCCCCCCC=CCC=CCCCCC,O=C(OCC(OC=CCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C)CCCCCCCCCC=CCCCCCC,O=C(OC(COC=CCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C)CCCCCCCCCC=CCCCCCC,O=C(OCC(OC=CCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C)CCCCCCCC=CCCCCCCCC,O=C(OC(COC=CCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C)CCCCCCCC=CCCCCCCCC,O=C(OC(COCCCCCCCCC=CCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C)CCCCCCCCCC=CCCCCCC,O=C(OCC(OC=CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C)CCCCCCCCCC=CCCCCCCCC,O=C(OC(COC=CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C)CCCCCCCCCC=CCCCCCCCC,O=C(OCC(OC=CCCCCCCCCC=CCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C)CCCCCCCCCCCCCCCCC,O=C(OC(COC=CCCCCCCCCC=CCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C)CCCCCCCCCCCCCCCCC,O=C(OCC(OC=CCCCCCCC=CCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C)CCCCCCCCCCCCCCCCC,O=C(OC(COC=CCCCCCCC=CCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C)CCCCCCCCCCCCCCCCC 1793,1793,1793,1793,1793,1793,1793,1793,1793,1793,1793,1793 1.0,0.03629729441269148,0.035508945898177026,0.03617776810756815,0.03538941959305367,0.03399971484628226,0.03597245307123917,0.035201477378586477,0.03566064816897289,0.03488967247632021,0.035547412693731205,0.034776437001078526 1.0,0.1382444213923803 InChI=1S/C21H38N2O/c1-17(2)9-7-10-20-11-12-21(18(3)15-20)16-23(19(4)24)14-8-13-22(5)6/h9,11,18,21H,7-8,10,12-16H2,1-6H3/p+1,InChI=1S/C19H35N5/c1-22-12-5-9-20-11-16-24(14-6-13-23(2)18-17-22)15-8-19-7-3-4-10-21-19/h3-4,7,10,20H,5-6,8-9,11-18H2,1-2H3/p+2 335.30569028809003,335.30379902418 CNP0063178,CNP0044765 C21H39N2O+,C19H37N5+2 nan,nan O=C(N(CCC[NH+](C)C)CC1CC=C(CCC=C(C)C)CC1C)C,N=1C=CC=CC1CCN2CCC[NH+](C)CCN(C)CCC[NH2+]CC2 1175,1175 1.0,0.018747618897277482 1.0,0.7876452171223169 InChI=1S/C21H38N2O/c1-17(2)9-7-10-20-11-12-21(18(3)15-20)16-23(19(4)24)14-8-13-22(5)6/h9,11,18,21H,7-8,10,12-16H2,1-6H3/p+1,InChI=1S/C19H35N5/c1-22-12-5-9-20-11-16-24(14-6-13-23(2)18-17-22)15-8-19-7-3-4-10-21-19/h3-4,7,10,20H,5-6,8-9,11-18H2,1-2H3/p+2 335.30569028809003,335.30379902418 CNP0063178,CNP0044765 C21H39N2O+,C19H37N5+2 nan,nan O=C(N(CCC[NH+](C)C)CC1CC=C(CCC=C(C)C)CC1C)C,N=1C=CC=CC1CCN2CCC[NH+](C)CCN(C)CCC[NH2+]CC2 1269,1269 1.0,0.20763230262790994 1.0,0.988305719855636,0.9286773202606232,0.9274568075617752,0.9170289500668752,0.9158388387266054,0.8911751540310997,0.8629016259701373,0.8586941230447012,0.8273782200191052,0.8102436479968739,0.7888226838395542,0.756994939599124,0.7563157064784464,0.7276539968320175,0.6650701280371766,0.5910593552377815,0.5752326147224408,0.5546453917637043,0.5238272402100149 InChI=1S/C23H40O5/c1-7-15(2)8-16(3)10-20(14-24)11-17(4)9-18(5)12-21(23(27)28)13-19(6)22(25)26/h9,12,15-17,19-20,24H,7-8,10-11,13-14H2,1-6H3,(H,25,26)(H,27,28),InChI=1S/C23H40O5/c1-16(13-20(26)28-15-17(25)14-24)7-8-19-22(4)11-6-10-21(2,3)18(22)9-12-23(19,5)27/h13,17-19,24-25,27H,6-12,14-15H2,1-5H3,InChI=1S/C23H40O5/c1-6-7-8-9-10-11-14-18(3)21(25)16-17(2)13-12-15-20(23(27)28-5)22(26)19(4)24/h15-18,22,25-26H,6-14H2,1-5H3,InChI=1S/C23H40O5/c1-15(25)28-14-23(27,19(26)13-24)16-11-18-21(4,12-16)10-7-17-20(2,3)8-6-9-22(17,18)5/h16-19,24,26-27H,6-14H2,1-5H3,InChI=1S/C23H40O5/c1-9-11-13(3)12-14(4)20(25)17(7)23(27)18(8)21(26)16(6)22(28-23)15(5)19(24)10-2/h11,14-18,21-22,26-27H,9-10,12H2,1-8H3,InChI=1S/C23H40O5/c1-9-11-13(3)12-14(4)20(25)17(7)23(27)18(8)21(26)16(6)22(28-23)15(5)19(24)10-2/h12,14-18,21-22,26-27H,9-11H2,1-8H3,InChI=1S/C23H40O5/c1-6-7-8-9-10-11-14-18(3)21(25)16-17(2)13-12-15-20(23(27)28-5)22(26)19(4)24/h15,17-18,22,26H,6-14,16H2,1-5H3,InChI=1S/C23H40O5/c1-15(25)28-13-19(26)23(27,14-24)16-11-18-21(4,12-16)10-7-17-20(2,3)8-6-9-22(17,18)5/h16-19,24,26-27H,6-14H2,1-5H3,InChI=1S/C24H36N4O/c1-16(2)21-12-19(13-22-27-28-23(29-22)24(4,5)6)17(3)11-20(21)15-26-14-18-7-9-25-10-8-18/h7-11,16,19-21,26H,12-15H2,1-6H3,InChI=1S/C23H40O5/c1-15(13-19(25)27-7)9-10-18-22(5)12-8-11-21(3,4)20(22)17(28-16(2)24)14-23(18,6)26/h15,17-18,20,26H,8-14H2,1-7H3,InChI=1S/C24H36N4O/c1-17(2)22-14-20(18(3)13-21(22)16-25-11-12-28(4)5)15-23-26-27-24(29-23)19-9-7-6-8-10-19/h6-10,13,17,20-22,25H,11-12,14-16H2,1-5H3,InChI=1S/C24H36N4O/c1-24(2)18(15-23(24)25-19-10-12-27(3)13-11-19)14-20-16-22(29-26-20)17-28(4)21-8-6-5-7-9-21/h5-9,16,18-19,23,25H,10-15,17H2,1-4H3,InChI=1S/C24H36N4O/c1-6-10-25-24(29)26-14-19-11-17(5)18(12-20(19)15(2)3)13-22-27-21-9-7-8-16(4)23(21)28-22/h7-9,11,15,18-20H,6,10,12-14H2,1-5H3,(H,27,28)(H2,25,26,29),InChI=1S/C23H40O5/c1-4-5-6-16(2)11-19(24)7-8-20-21-13-17(12-18(21)14-22(20)25)9-10-28-15-23(26)27-3/h7-8,16-22,24-25H,4-6,9-15H2,1-3H3,InChI=1S/C23H40O5/c1-4-5-8-11-18(24)14-15-20-19(21(25)16-22(20)26)12-9-6-7-10-13-23(27)28-17(2)3/h6,9,17,19-22,25-26H,4-5,7-8,10-16H2,1-3H3,InChI=1S/C24H36N4O/c1-16(2)8-9-20-14-21(26-25-20)24(29)28-11-5-6-17-12-18-13-19(23(17)28)15-27-10-4-3-7-22(18)27/h12,14,16,18-19,22-23H,3-11,13,15H2,1-2H3,(H,25,26),InChI=1S/C23H40O5/c1-17(2)19(4)14-23(27)18(3)8-6-10-22(16-28-20(5)26)11-7-9-21(15-25)12-13-24/h8,12,17,22-25,27H,4,6-7,9-11,13-16H2,1-3,5H3,InChI=1S/C26H37NO2/c1-5-27(20-23-11-13-24(28-4)14-12-23)17-15-26(16-18-29-25(2,3)21-26)19-22-9-7-6-8-10-22/h6-14H,5,15-21H2,1-4H3/p+1,InChI=1S/C21H37N3O4/c1-16-20(26)14-19(24-12-11-22-15-24)18(23-16)10-8-6-4-2-3-5-7-9-17(25)13-21(27)28/h11-12,15-20,23,25-26H,2-10,13-14H2,1H3,(H,27,28)/p+1,InChI=1S/C23H40O5/c1-16-6-7-17-20(4)15-26-19(2,3)27-18(20)8-9-21(17,5)23(16)11-10-22(14-25,28-23)12-13-24/h16-18,24-25H,6-15H2,1-5H3 396.2875743799999,396.28757438,396.2875743799999,396.28757438,396.28757438,396.28757438,396.2875743799999,396.28757438,396.288911772,396.28757438,396.288911772,396.288911772,396.288911772,396.28757438,396.28757438,396.288911772,396.2875743799999,396.28970587609,396.28568311609,396.28757438 CNP0142477,CNP0137809,CNP0081623,CNP0265989,CNP0291621,CNP0429559,CNP0335389,CNP0114928,CNP0015486,CNP0113148,CNP0070618,CNP0069335,CNP0004586,CNP0074804,CNP0177615,CNP0128077,CNP0426034,CNP0041305,CNP0375073,CNP0321927 C23H40O5,C23H40O5,C23H40O5,C23H40O5,C23H40O5,C23H40O5,C23H40O5,C23H40O5,C24H36N4O,C23H40O5,C24H36N4O,C24H36N4O,C24H36N4O,C23H40O5,C23H40O5,C24H36N4O,C23H40O5,C26H38NO2+,C21H38N3O4+,C23H40O5 nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,Organonitrogen compounds,nan,nan,nan,nan,nan,nan,nan,nan O=C(O)C(=CC(=CC(C)CC(CO)CC(C)CC(C)CC)C)CC(C(=O)O)C,O=C(OCC(O)CO)C=C(C)CCC1C(O)(C)CCC2C(C)(C)CCCC12C,O=C(OC)C(=CCCC(C=C(O)C(C)CCCCCCCC)C)C(O)C(=O)C,O=C(OCC(O)(C(O)CO)C1CC2C(C)(CCC3C(C)(C)CCCC32C)C1)C,O=C(CC)C(C)C1OC(O)(C(C(=O)C(C)CC(=CCC)C)C)C(C)C(O)C1C,O=C(CC)C(C)C1OC(O)(C(C(=O)C(C=C(C)CCC)C)C)C(C)C(O)C1C,O=C(OC)C(=CCCC(C)CC(=O)C(C)CCCCCCCC)C(O)C(=O)C,O=C(OCC(O)C(O)(CO)C1CC2C(C)(CCC3C(C)(C)CCCC32C)C1)C,N=1N=C(OC1CC2C(=CC(CNCC=3C=CN=CC3)C(C2)C(C)C)C)C(C)(C)C,O=C(OC1CC(O)(C)C(CCC(C)CC(=O)OC)C2(C)CCCC(C)(C)C12)C,N=1N=C(OC1C=2C=CC=CC2)CC3C(=CC(CNCCN(C)C)C(C3)C(C)C)C,N=1OC(=CC1CC2CC(NC3CCN(C)CC3)C2(C)C)CN(C=4C=CC=CC4)C,O=C(NCCC)NCC1C=C(C)C(CC2=NC=3C(=CC=CC3C)N2)CC1C(C)C,O=C(OC)COCCC1CC2CC(O)C(C=CC(O)CC(C)CCCC)C2C1,O=C(OC(C)C)CCCC=CCC1C(O)CC(O)C1CCC(=O)CCCCC,O=C(C1=CC(=NN1)CCC(C)C)N2CCCC3=CC4CC(CN5CCCCC54)C32,O=C(OCC(CCC=C(C)C(O)CC(=C)C(C)C)CCCC(=CCO)CO)C,O(C1=CC=C(C=C1)C[NH+](CC)CCC2(CC=3C=CC=CC3)CCOC(C)(C)C2)C,O=C(O)CC(O)CCCCCCCCCC1[NH2+]C(C)C(O)CC1N2C=NC=C2,OCCC1(OC2(CC1)C(C)CCC3C4(C)COC(OC4CCC32C)(C)C)CO 1202,1202,1202,1202,1202,1202,1202,1202,1202,1202,1202,1202,1202,1202,1202,1202,1202,1202,1202,1202 1.0,0.028056402247248754,0.027711732786042425,0.028163822800959616,0.029028951184038525,0.02853808785507724,0.02744844657188417,0.027276497740245462,0.0249695563941964,0.027627919113860828,0.024094751377703057,0.023631277227747636,0.0242183085945941,0.025776521639874882,0.0266606084153747,0.0221914762428772,0.0234883634268608,0.02114991346779064,0.020854813682963082,0.021304274465236413 1.0,0.421558955763604 InChI=1S/C23H43NO5/c1-5-6-7-8-9-10-11-12-13-14-15-16-20(25)19-23(28)29-21(24(2,3)4)17-18-22(26)27/h10-11,20-21,25H,5-9,12-19H2,1-4H3,InChI=1S/C23H43NO5/c1-3-5-6-13-21(26)14-9-11-19(17-22(27)18-25)10-7-8-12-20(24-4-2)15-16-23(28)29/h9,11,14,20-22,24-27H,3-8,10,12-13,15-18H2,1-2H3,(H,28,29) 413.314123476,413.314123476 CNP0001592,CNP0100003 C23H43NO5,C23H43NO5 Hydroxy acids and derivatives,nan O=C([O-])CCC(OC(=O)CC(O)CCCCCC=CCCCCCC)[N+](C)(C)C,O=C(O)CCC(NCC)CCCCC(=CC=CC(O)CCCCC)CC(O)CO 1208,1208 1.0,0.09569087146570421 1.0,0.8264850610979394,0.8041047101965606,0.7752453483697923,0.7724031964408004,0.6943414876174995,0.6941827737625021,0.6616535342645314,0.5262463816011249,0.4172799756648117,0.4115587007571451,0.3260269122641198,0.2768364084840433,0.2181626529278978,0.1414640974845933 InChI=1S/C26H40N4O2/c1-18(2)24-13-21(14-25(31)28-16-20-8-7-11-27-15-20)19(3)12-22(24)17-29-26(32)30-23-9-5-4-6-10-23/h7-8,11-12,15,18,21-24H,4-6,9-10,13-14,16-17H2,1-3H3,(H,28,31)(H2,29,30,32),InChI=1S/C25H44O6/c1-7-23(4,31-21-20(28)19(27)16(26)15-30-21)13-9-18-24(5)12-8-11-22(2,3)17(24)10-14-25(18,6)29/h7,16-21,26-29H,1,8-15H2,2-6H3,InChI=1S/C25H44O6/c1-16(10-14-26)7-8-19-24(4)12-6-11-23(2,3)18(24)9-13-25(19,5)31-22-21(29)20(28)17(27)15-30-22/h10,17-22,26-29H,6-9,11-15H2,1-5H3,InChI=1S/C26H40N4O2/c1-17-8-9-18-14-22-21(23(31)32)10-12-25(17,22)26(18)16-30(13-11-19(26)15-28-2)24(27)29-20-6-4-3-5-7-20/h11,13,17-20,28H,3-10,12,14-16H2,1-2H3,(H2,27,29)(H,31,32),InChI=1S/C28H41NO3/c1-26-14-5-4-8-20(26)10-11-21-22(26)12-15-27(2)23(21)13-16-28(27,31)18-29-17-19-7-6-9-24(32-3)25(19)30/h6-7,9,17,20-23,30-31H,4-5,8,10-16,18H2,1-3H3/p+1,InChI=1S/C25H44O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(28)30-21-24(31-23(3)27)20-29-22(2)26/h11-12,24H,4-10,13-21H2,1-3H3,InChI=1S/C25H44O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(28)31-24(20-29-22(2)26)21-30-23(3)27/h11-12,24H,4-10,13-21H2,1-3H3,InChI=1S/C26H40N4O2/c1-19(2)24-15-22(16-25(31)30-12-10-29(4)11-13-30)20(3)14-23(24)18-28-26(32)27-17-21-8-6-5-7-9-21/h5-9,14,19,22-24H,10-13,15-18H2,1-4H3,(H2,27,28,32),InChI=1S/C25H44O6/c1-8-16(2)9-17(3)11-22(15-31-21(7)26)12-18(4)10-19(5)13-23(25(29)30)14-20(6)24(27)28/h10,16-18,20,22-23H,8-9,11-15H2,1-7H3,(H,27,28)(H,29,30),InChI=1S/C25H44O6/c1-17(2)13-21(29)30-16-22(3)9-6-10-23(4)18(22)7-11-24(5)19(23)8-12-25(15-27,31-24)20(28)14-26/h17-20,26-28H,6-16H2,1-5H3,InChI=1S/C28H41NO3/c1-19(30)23-8-9-24-22-7-6-20-18-21(32-26(31)12-17-29-15-4-5-16-29)10-13-27(20,2)25(22)11-14-28(23,24)3/h8,18,20,22,24-25H,4-7,9-17H2,1-3H3/p+1,InChI=1S/C21H40N6O4/c1-4-7-11-16(26-18(29)6-3)20(31)27-17(12-8-5-2)19(30)25-15(14-28)10-9-13-24-21(22)23/h14-17H,4-13H2,1-3H3,(H,25,30)(H,26,29)(H,27,31)(H4,22,23,24),InChI=1S/C21H40N6O4/c1-6-18(29)26-16(10-13(2)3)20(31)27-17(11-14(4)5)19(30)25-15(12-28)8-7-9-24-21(22)23/h12-17H,6-11H2,1-5H3,(H,25,30)(H,26,29)(H,27,31)(H4,22,23,24),InChI=1S/C32H40O/c1-30(22-33)17-9-18-31(2)27(30)16-19-32-20-25(14-15-28(31)32)26(21-32)29(23-10-5-3-6-11-23)24-12-7-4-8-13-24/h3-8,10-13,25,27-28,33H,9,14-22H2,1-2H3,InChI=1S/C32H40O/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32(31-33)29-27-25-23-21-19-16-14-12-10-8-6-4-2/h3-6,17-19,21,30,33H,15-16,20,22-29,31H2,1-2H3 440.31512652,440.313789128,440.313789128,440.3151265200001,440.31592062409,440.313789128,440.313789128,440.31512652,440.313789128,440.3137891279999,440.31592062409,440.3111037600001,440.3111037600001,440.3079159,440.3079159 CNP0059493,CNP0163673,CNP0244013,CNP0153357,CNP0157333,CNP0003311,CNP0115780,CNP0147117,CNP0132107,CNP0188568,CNP0055035,CNP0157416,CNP0329880,CNP0208840,CNP0247440 C26H40N4O2,C25H44O6,C25H44O6,C26H40N4O2,C28H42NO3+,C25H44O6,C25H44O6,C26H40N4O2,C25H44O6,C25H44O6,C28H42NO3+,C21H40N6O4,C21H40N6O4,C32H40O,C32H40O Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan O=C(NCC1C=C(C)C(CC(=O)NCC=2C=NC=CC2)CC1C(C)C)NC3CCCCC3,OC1COC(OC(C=C)(C)CCC2C(O)(C)CCC3C(C)(C)CCCC23C)C(O)C1O,OCC=C(C)CCC1C(OC2OCC(O)C(O)C2O)(C)CCC3C(C)(C)CCCC13C,O=C(O)C1=C2CC3CCC(C)C2(CC1)C43CN(C=CC4CNC)C(=N)NC5CCCCC5,OC=1C(OC)=CC=CC1C=[NH+]CC2(O)CCC3C4CCC5CCCCC5(C)C4CCC32C,O=C(OCC(OC(=O)C)COC(=O)CCCCCCCC=CCCCCCCCC)C,O=C(OCC(OC(=O)CCCCCCCC=CCCCCCCCC)COC(=O)C)C,O=C(NCC=1C=CC=CC1)NCC2C=C(C)C(CC(=O)N3CCN(C)CC3)CC2C(C)C,O=C(OCC(CC(C=C(C)CC(C(=O)O)CC(C(=O)O)C)C)CC(C)CC(C)CC)C,O=C(OCC1(C)CCCC2(C)C3CCC(OC3(C)CCC12)(CO)C(O)CO)CC(C)C,O=C(OC1=CC2CCC3C4CC=C(C(=O)C)C4(C)CCC3C2(C)CC1)CC[NH+]5CCCC5,O=CC(NC(=O)C(NC(=O)C(NC(=O)CC)CCCC)CCCC)CCCNC(=N)N,O=CC(NC(=O)C(NC(=O)C(NC(=O)CC)CC(C)C)CC(C)C)CCCNC(=N)N,OCC1(C)CCCC2(C)C1CCC34CC(=C(C=5C=CC=CC5)C=6C=CC=CC6)C(CCC32)C4,OCC(=CCCCCCC=CCC#CC#CC=CC)CCCCC=CCC#CC#CC=CC 1210,1210,1210,1210,1210,1210,1210,1210,1210,1210,1210,1210,1210,1210,1210 1.0,0.02874533749907609,0.029260689318477008,0.027606404867758456,0.02700684414963492,0.02831703128270185,0.02831459556056825,0.02554989787955424,0.027761737023538808,0.023903935392091836,0.02281116350962843,0.020637140558156814,0.019692809358007234,0.01904762934406869,0.018301628118877155 1.0,0.8339700271560279,0.6912330323618501,0.556247562854677,0.3462214346725819,0.3427343581778498,0.3116045425063649,0.292297161159972,0.2859334603749526,0.284146166484387,0.2748756332672649,0.23600834138659,0.1986304367387343 InChI=1S/C27H48O7/c1-15(2)6-5-7-16(3)18-8-9-19(26(18,4)10-11-28)17-12-20(30)22-24(33)23(32)21(31)13-27(22,14-29)25(17)34/h15-24,28-33H,5-14H2,1-4H3,InChI=1S/C28H44N4O3/c1-4-30(5-2)21-31(28(35)23-16-18-24(19-17-23)29-22(3)33)20-27(34)32(25-12-8-6-9-13-25)26-14-10-7-11-15-26/h16-19,25-26H,4-15,20-21H2,1-3H3,(H,29,33),InChI=1S/C34H44O2/c1-23(2)10-9-11-24(3)29-16-17-30-28-15-14-26-22-27(36-32(35)25-12-7-6-8-13-25)18-20-33(26,4)31(28)19-21-34(29,30)5/h6-15,24,27,29-31H,16-22H2,1-5H3,InChI=1S/C33H44N2O/c1-19-14-26-20(2)8-12-29-32(28(26)15-19)33(29,31(34)18-36)22-9-10-24-21(16-22)17-27-25(24)11-13-30(27)35-23-6-4-3-5-7-23/h3-7,9-10,18-19,21-22,24-32,35H,2,8,11-17,34H2,1H3,InChI=1S/C27H48O7/c1-14(13-28)6-5-7-15(2)19-22(31)23(32)20-18-17(9-10-25(19,20)3)26(4)11-8-16(29)12-27(26,34)24(33)21(18)30/h14-24,28-34H,5-13H2,1-4H3,InChI=1S/C27H48O7/c1-15(6-5-9-24(2,33)14-28)20-22(31)23(32)21-17-12-19(30)27(34)13-16(29)7-11-26(27,4)18(17)8-10-25(20,21)3/h15-23,28-34H,5-14H2,1-4H3,InChI=1S/C27H48O7/c1-14(6-7-20(31)24(2,3)33)15-12-17(29)23-25(15,4)11-9-19-26(5)10-8-16(28)22(32)21(26)18(30)13-27(19,23)34/h14-23,28-34H,6-13H2,1-5H3,InChI=1S/C27H48O7/c1-14(13-28)6-5-7-15(2)19-21(31)22(32)23-26(19,4)11-9-18-25(3)10-8-16(29)12-17(25)20(30)24(33)27(18,23)34/h14-24,28-34H,5-13H2,1-4H3,InChI=1S/C27H48O7/c1-14(9-12-28)5-6-15(2)19-22(32)23(33)24-26(19,4)11-8-18-25(3)10-7-16(29)21(31)20(25)17(30)13-27(18,24)34/h14-24,28-34H,5-13H2,1-4H3,InChI=1S/C27H48O7/c1-14(13-28)6-5-7-15(2)19-22(32)23(33)24-26(19,4)11-9-18-25(3)10-8-16(29)21(31)20(25)17(30)12-27(18,24)34/h14-24,28-34H,5-13H2,1-4H3,InChI=1S/C34H44O2/c1-26(16-11-18-28(3)20-13-21-31(6)35)14-9-10-15-27(2)17-12-19-29(4)22-23-33-30(5)24-32(36)25-34(33,7)8/h9-24,32,36H,25H2,1-8H3,InChI=1S/C27H48O7/c1-13(2)22(32)17(29)10-14(3)15-11-18(30)24-25(15,4)9-7-20-26(5)8-6-16(28)23(33)21(26)19(31)12-27(20,24)34/h13-24,28-34H,6-12H2,1-5H3,InChI=1S/C27H48O7/c1-15(14-28)6-5-7-16(2)21-22(31)23(32)27(34)25(21,4)11-9-20-24(3)10-8-17(29)12-18(24)19(30)13-26(20,27)33/h15-23,28-34H,5-14H2,1-4H3 484.340003876,484.341341268,484.334130648,484.345364028,484.3400038759999,484.3400038759999,484.3400038759999,484.340003876,484.3400038759999,484.3400038759999,484.334130648,484.3400038759999,484.340003876 CNP0159615,CNP0198811,CNP0361912,CNP0097220,CNP0231178,CNP0210486,CNP0105015,CNP0190840,CNP0428527,CNP0274569,CNP0343928,CNP0258009,CNP0018559 C27H48O7,C28H44N4O3,C34H44O2,C33H44N2O,C27H48O7,C27H48O7,C27H48O7,C27H48O7,C27H48O7,C27H48O7,C34H44O2,C27H48O7,C27H48O7 nan,nan,Steroids and steroid derivatives,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan O=C1C(CC(O)C2C(O)C(O)C(O)CC12CO)C3CCC(C(C)CCCC(C)C)C3(C)CCO,O=C(C1=CC=C(C=C1)NC(=O)C)N(CC(=O)N(C2CCCCC2)C3CCCCC3)CN(CC)CC,O=C(OC1CC2=CC=C3C(CCC4(C)C3CCC4C(C=CC=C(C)C)C)C2(C)CC1)C=5C=CC=CC5,O=CC(N)C1(C2C=CC3C(C2)CC4C(NC=5C=CC=CC5)CCC34)C6CCC(=C)C7CC(C)CC7C61,OCC(C)CCCC(C)C1C(O)C(O)C2C3C(O)C(O)C4(O)CC(O)CCC4(C)C3CCC12C,OCC(O)(C)CCCC(C)C1C(O)C(O)C2C3CC(O)C4(O)CC(O)CCC4(C)C3CCC12C,OC1CCC2(C)C3CCC4(C)C(CC(O)C4C3(O)CC(O)C2C1O)C(C)CCC(O)C(O)(C)C,OCC(C)CCCC(C)C1C(O)C(O)C2C3(O)C(O)C(O)C4CC(O)CCC4(C)C3CCC12C,OCCC(C)CCC(C)C1C(O)C(O)C2C3(O)CC(O)C4C(O)C(O)CCC4(C)C3CCC12C,OCC(C)CCCC(C)C1C(O)C(O)C2C3(O)CC(O)C4C(O)C(O)CCC4(C)C3CCC12C,O=C(C=CC=C(C=CC=C(C=CC=CC(=CC=CC(=CC=C1C(=CC(O)CC1(C)C)C)C)C)C)C)C,OC1CCC2(C)C(C(O)CC3(O)C2CCC4(C)C(CC(O)C34)C(C)CC(O)C(O)C(C)C)C1O,OCC(C)CCCC(C)C1C(O)C(O)C2(O)C3(O)CC(O)C4CC(O)CCC4(C)C3CCC12C 1216,1216,1216,1216,1216,1216,1216,1216,1216,1216,1216,1216,1216 1.0,0.025730766702224624,0.02412229494579125,0.021719226643024364,0.018639976447158733,0.018591242079827597,0.01814435265278437,0.017874518304108983,0.017785581071986026,0.0177606023721717,0.02003763337936549,0.017087842123183296,0.016565459394290407 1.0,0.7892934125093212,0.6512876071503223,0.3832773978680264 InChI=1S/C30H48N4O4/c1-28(2)21-25(32-27(36)22-6-8-23(9-7-22)33(4)5)30(13-12-29(3,37)20-24(28)30)11-10-26(35)31-14-15-34-16-18-38-19-17-34/h6-9,24-25,37H,10-21H2,1-5H3,(H,31,35)(H,32,36),InChI=1S/C36H48O3/c1-23(14-15-28(24-10-6-4-7-11-24)25-12-8-5-9-13-25)29-16-17-30-34-31(22-33(39)36(29,30)3)35(2)19-18-27(37)20-26(35)21-32(34)38/h4-13,15,23,26-27,29-34,37-39H,14,16-22H2,1-3H3,InChI=1S/C29H52O8/c1-3-5-8-12-22(30)16-26(34)20-28(36)18-24(32)14-10-7-11-15-25(33)19-29(37)21-27(35)17-23(31)13-9-6-4-2/h22-23,28-31,36-37H,3-21H2,1-2H3,InChI=1S/C36H48O3/c1-9-35(7,24-11-12-28(3)4)25-21-30-15-19-32(20-16-30)39-34(5,6)33(38)23-27-36(8,10-2)26-22-29-13-17-31(37)18-14-29/h9-10,12-22,25-26,33,37-38H,1-2,11,23-24,27H2,3-8H3 528.3675560160001,528.360345396,528.366218624,528.360345396 CNP0205803,CNP0274975,CNP0334616,CNP0119568 C30H48N4O4,C36H48O3,C29H52O8,C36H48O3 nan,nan,nan,nan O=C(NC1CC(C)(C)C2CC(O)(C)CCC12CCC(=O)NCCN3CCOCC3)C4=CC=C(C=C4)N(C)C,OC1CCC2(C)C(C1)CC(O)C3C4CCC(C(C)CC=C(C=5C=CC=CC5)C=6C=CC=CC6)C4(C)C(O)CC32,O=C(CCCCCC(=O)CC(O)CC(=O)CC(O)CCCCC)CC(O)CC(=O)CC(O)CCCCC,OC1=CC=C(C=C1)C=CC(C=C)(C)CCC(O)C(OC2=CC=C(C=C2)C=CC(C=C)(C)CCC=C(C)C)(C)C 1222,1222,1222,1222 1.0,0.044931128671403336,0.045786406847413495,0.03449233176871201 1.0 InChI=1S/C23H43N2O/c1-24-20-17-19-23(22-24)18-15-13-11-9-7-5-4-6-8-10-12-14-16-21-25(2)26-3/h17,19-20,22H,4-16,18,21H2,1-3H3/q+1 363.33699041609 CNP0434444 C23H43N2O+ nan O(N(C)CCCCCCCCCCCCCCCC1=CC=C[N+](=C1)C)C 1390 1.0 1.0,0.9991106331970536,0.9909206441800608,0.3851719028877201 InChI=1S/C30H49N3O/c1-18-11-22-16-28-25(23-15-27(22)29(12-18)32(4)17-23)8-7-24(31-28)14-21-10-19(2)13-30-26(21)6-5-9-33(30)20(3)34/h18-19,21-27,29-30H,5-17H2,1-4H3,InChI=1S/C30H49N3O/c1-20-14-23(27-10-6-12-32(4)29(27)16-20)18-25-8-5-9-26(31-25)19-24-15-21(2)17-30-28(24)11-7-13-33(30)22(3)34/h20-21,25-26,29-31H,5-19H2,1-4H3,InChI=1S/C30H49N3O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(32-33-28(31)34)14-16-29(22,5)27(24)15-17-30(25,26)6/h8-9,18-21,24-27H,7,10-17H2,1-6H3,(H3,31,33,34),InChI=1S/C31H49NO2/c1-20(2)22-12-16-31(27(33)34-8)18-17-29(6)24(26(22)31)10-11-25-28(5,14-9-19-32)23(21(3)4)13-15-30(25,29)7/h20,22-26H,3,9-18H2,1-2,4-8H3 467.387563188,467.387563188,467.387563188,467.3763298079999 CNP0275854,CNP0178655,CNP0110961,CNP0345920 C30H49N3O,C30H49N3O,C30H49N3O,C31H49NO2 Quinolidines,nan,nan,nan O=C(N1CCCC2C1CC(C)CC2CC3N=C4CC5CC(C)CC6N(C)CC(CC65)C4CC3)C,O=C(N1CCCC2=C(CC3NC(CC4=C5CCCN(C)C5CC(C)C4)CCC3)CC(C)CC21)C,O=C(N)NN=C1C=C2CCC3C(CCC4(C)C(CCC34)C(C=CC(CC)C(C)C)C)C2(C)CC1,N#CCCC1(C)C(C(=C)C)CCC2(C)C1CCC3C4C(CCC4(C(=O)OC)CCC32C)C(C)C 1279,1279,1279,1279 1.0,0.07107424710612571,0.06176452074620959,0.04493488119106027 1.0,0.948244484656439,0.8768866145118328,0.7360619585295928 InChI=1S/C26H49NOS/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-29-26-25(28-3)24(2)23-27-26/h27H,2,4-23H2,1,3H3,InChI=1S/C25H46N2O3/c1-23(2)17-21(27-18-19-8-6-5-7-9-19)25(11-10-22(28)26-14-15-30-4)13-12-24(3,29)16-20(23)25/h19-21,27,29H,5-18H2,1-4H3,(H,26,28)/p+1,InChI=1S/C25H46N2O3/c1-4-5-8-12-22(28)17-15-21-16-18-24(29)23(21)13-9-6-7-10-14-25(30)26-19-11-20-27(2)3/h15,17,21-23,28H,4-14,16,18-20H2,1-3H3,(H,26,30)/p+1,InChI=1S/C29H45NO/c1-18(2)21-10-12-28(4)17-23(14-19(3)25(28)16-21)26-9-8-24-15-22-7-6-20(11-13-31)27(22)29(24,5)30-26/h14,20-22,24,26-27,30-31H,1,6-13,15-17H2,2-5H3 423.353486188,423.3581197840901,423.35811978409,423.35011506 CNP0359298,CNP0232423,CNP0033740,CNP0196976 C26H49NOS,C25H47N2O3+,C25H47N2O3+,C29H45NO Pyrrolines,nan,nan,Prenol lipids O(C1=C(SCCCCCCCCCCCCCCCCCCCC)NCC1=C)C,O=C(NCCOC)CCC12CCC(O)(C)CC2C(C)(C)CC1[NH2+]CC3CCCCC3,O=C(NCCC[NH+](C)C)CCCCCCC1C(=O)CCC1C=CC(O)CCCCC,OCCC1CCC2CC3CCC(NC3(C)C12)C4=CC(=C5CC(C(=C)C)CCC5(C)C4)C 1276,1276,1276,1276 1.0,0.05430350846772323,0.04874889435185042,0.04662628804789301 1.0,0.8657115672277022,0.4987478248978899,0.4921049875575028 InChI=1S/C32H52N2O5/c1-2-3-5-8-23-11-12-26(29(36)20-23)9-6-4-7-10-27(31(37)38)28(35)14-17-32(39)16-13-25(22-32)19-24-15-18-34-30(33)21-24/h11-12,15,18,21,23,25-29,35-36,39H,2-10,13-14,16-17,19-20,22H2,1H3,(H2,33,34)(H,37,38)/p+1,InChI=1S/C36H51NO3/c1-33(28-9-3-2-4-10-28)31-14-17-36(40-33)29-21-25(23-34(24-29)15-5-6-16-34)20-27-12-13-30(39)22-26(27)8-7-11-32(36)35(31,37)18-19-38/h12-13,22,25,28-29,31-32,38-39H,2-6,8-10,14-21,23-24,37H2,1H3,InChI=1S/C36H51NO3/c1-24(2)25(3)12-13-26(4)29-14-15-30-33(29,5)18-17-31-34(6)19-16-28(38)23-35(34)20-21-36(30,31)40-37(35)32(39)22-27-10-8-7-9-11-27/h7-13,20-21,24-26,28-31,38H,14-19,22-23H2,1-6H3,InChI=1S/C36H51NO3/c1-23(2)25(4)10-11-26(5)29-14-15-30-33(29,6)18-17-31-34(7)19-16-28(38)22-35(34)20-21-36(30,31)40-37(35)32(39)27-12-8-24(3)9-13-27/h8-13,20-21,23,25-26,28-31,38H,14-19,22H2,1-7H3 545.3948992160899,545.386894492,545.386894492,545.386894492 CNP0091949,CNP0096761,CNP0071263,CNP0071260 C32H53N2O5+,C36H51NO3,C36H51NO3,C36H51NO3 nan,nan,nan,nan O=C(O)C(CCCCCC1C=CC(CCCCC)CC1O)C(O)CCC2(O)CCC(CC3=CC=[NH+]C(N)=C3)C2,OC1=CC=C2C(=C1)CC#CC3C4(OC(C)(C5CCCCC5)C(CC4)C3(N)CCO)C6CC(C2)CC7(CCCC7)C6,O=C(N1OC23C=CC14CC(O)CCC4(C)C3CCC5(C)C(CCC25)C(C=CC(C)C(C)C)C)CC=6C=CC=CC6,O=C(C1=CC=C(C=C1)C)N2OC34C=CC25CC(O)CCC5(C)C4CCC6(C)C(CCC36)C(C=CC(C)C(C)C)C 1218,1218,1218,1218 1.0,0.06411855976810019,0.04393459505456373,0.043476642475747326 1.0,0.8079059394611184 InChI=1S/C37H55N3O3/c1-25-23-40(5)26(2)22-37(25,27-9-7-6-8-10-27)19-20-38-34(42)24-43-39-29-15-17-35(3)28(21-29)11-12-30-31-13-14-33(41)36(31,4)18-16-32(30)35/h6-10,21,25-26,30-33,41H,11-20,22-24H2,1-5H3,(H,38,42),InChI=1S/C39H58O4/c1-7-11-29-38-16-14-27-35(4,28(38)15-17-39(29,42)43-31(38)24-26-12-9-8-10-13-26)21-23-37(6)30-25-34(3,32(40)41)19-18-33(30,2)20-22-36(27,37)5/h8-10,12-13,27-31,42H,7,11,14-25H2,1-6H3,(H,40,41)/p-1 589.4243426199998,589.4262338839101 CNP0387088,CNP0042926 C37H55N3O3,C39H57O4- nan,nan O=C(NCCC1(C=2C=CC=CC2)CC(N(C)CC1C)C)CON=C3C=C4CCC5C(CCC6(C)C(O)CCC56)C4(C)CC3,O=C([O-])C1(C)CCC2(C)CCC3(C)C4CCC56C(OC(O)(CCC5C4(C)CCC3(C)C2C1)C6CCC)CC=7C=CC=CC7 1228,1228 1.0,0.051260294697314863 1.0,0.6918280433409936 InChI=1S/C34H47NO2/c1-32(26-9-3-2-4-10-26)29-14-17-34(37-32)27-19-23(21-33(22-27)15-5-6-16-33)18-25-12-13-28(36)20-24(25)8-7-11-30(34)31(29)35/h12-13,20,23,26-27,29-31,36H,2-6,8-10,14-19,21-22,35H2,1H3,InChI=1S/C34H47NO2/c1-21-13-28-32(4)29-25(8-11-34(32)30(21)31(34,2)3)5-6-26(20-37)27(29)17-33(28)10-7-22(16-33)14-24(19-36)15-23-9-12-35-18-23/h8-9,11-13,18,22,24-27,29-30,35-37H,1,5-7,10,14-17,19-20H2,2-4H3 501.360679744,501.360679744 CNP0201135,CNP0096289 C34H47NO2,C34H47NO2 nan,nan OC1=CC=C2C(=C1)CC#CC3C(N)C4CCC3(OC4(C)C5CCCCC5)C6CC(C2)CC7(CCCC7)C6,OCC(CC=1C=CNC1)CC2CCC3(C4=CC(=C)C5C6(C=CC7CCC(CO)C(C3)C7C46C)C5(C)C)C2 1214,1214 1.0,0.04882249786781106 1.0,0.9622978899922002,0.9429400198774188,0.6656035063631739,0.6017845893960264,0.2972841101931685,0.1019446642545225 InChI=1S/C22H32N2/c1-2-3-4-5-6-7-8-11-17-24-20-15-10-9-13-18(20)22(23)19-14-12-16-21(19)24/h9-10,13,15,23H,2-8,11-12,14,16-17H2,1H3/p+1,InChI=1S/C19H35NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18(21)20-17-15-16-23-19(17)22/h17H,2-16H2,1H3,(H,20,21),InChI=1S/C19H35NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)20-16-17(2)19(22)23/h2-16H2,1H3,(H,20,21)(H,22,23),InChI=1S/C19H35NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(21)20-17-19(22)23-2/h8-9H,3-7,10-17H2,1-2H3,(H,20,21),InChI=1S/C19H35NO3/c1-4-15-9-7-12-19(23,6-3)13-8-14-20-18(22)16(5-2)17(21)11-10-15/h15-16,23H,4-14H2,1-3H3,(H,20,22),InChI=1S/C19H35NO3/c1-5-16(21)14(3)9-8-13(2)11-15-12-20-10-6-7-17(20)19(4,23)18(15)22/h11,13-14,16-18,21-23H,5-10,12H2,1-4H3,InChI=1S/C19H35NO3/c1-6-8-19(9-11-23-18(4,5)14-19)13-16(21)20-15-7-10-22-17(2,3)12-15/h15H,6-14H2,1-5H3,(H,20,21) 325.26382547609,325.26169398,325.26169398,325.26169398,325.26169398,325.26169398,325.26169398 CNP0053563,CNP0227513,CNP0434514,CNP0436741,CNP0433474,CNP0178096,CNP0340183 C22H33N2+,C19H35NO3,C19H35NO3,C19H35NO3,C19H35NO3,C19H35NO3,C19H35NO3 nan,nan,nan,nan,nan,Pumiliotoxins, homopumiliotoxins, and allopumiliotoxins,nan [NH2+]=C1C=2C=CC=CC2N(C3=C1CCC3)CCCCCCCCCC,O=C(NC1C(=O)OCC1)CCCCCCCCCCCCCC,O=C(O)C(=C)CNC(=O)CCCCCCCCCCCCCC,O=C(OC)CNC(=O)CCCCCCCC=CCCCCCC,O=C1NCCCC(O)(CC)CCCC(CC)CCC(=O)C1CC,OC1C(=CC(C)CCC(C)C(O)CC)CN2CCCC2C1(O)C,O=C(NC1CCOC(C)(C)C1)CC2(CCOC(C)(C)C2)CCC 1192,1192,1192,1192,1192,1192,1192 1.0,0.008297231972063966,0.008119215735516782,0.007158174250469977,0.0068351401729838165,0.005724759701764291,0.004659264577950275 1.0,0.4849773967992479 InChI=1S/C25H47NO6/c1-4-6-8-9-10-11-12-14-16-24(30)25(31)26-22(19-32-20(3)27)23(29)18-17-21(28)15-13-7-5-2/h17-18,21-24,28-30H,4-16,19H2,1-3H3,(H,26,31),InChI=1S/C28H45N2O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-27(31)29-21-18-22-30-23-20-26(28(32)33)25(2)24-30/h7-8,10-11,20,23-24H,3-6,9,12-19,21-22H2,1-2H3,(H,29,31)(H,32,33) 457.340338224,457.3430183 CNP0240609,CNP0025872 C25H47NO6,C28H45N2O3 nan,nan O=C(OCC(NC(=O)C(O)CCCCCCCCCC)C(O)C=CC(O)CCCCC)C,O=C([O-])[C]1[CH][CH][NH+]([CH][C]1C)CCCNC(=O)CCCCCCCC=CCC=CCCCCC 1212,1212 1.0,0.026427572949984733 1.0,0.643652337900255,0.5886453733439878 InChI=1S/C18H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16(20)18(22)17(21)15-19/h16-22H,2-15H2,1H3,InChI=1S/C21H35NO/c1-13(23)17-6-7-18-16-5-4-14-12-15(22)8-10-20(14,2)19(16)9-11-21(17,18)3/h14-19H,4-12,22H2,1-3H3/p+1,InChI=1S/C21H36NO/c1-4-22(5-2,6-3)18-17-21(23,19-13-9-7-10-14-19)20-15-11-8-12-16-20/h7,9-10,13-14,20,23H,4-6,8,11-12,15-18H2,1-3H3/q+1 318.277009696,318.27914119209,318.27914119209 CNP0246936,CNP0030361,CNP0118155 C18H38O4,C21H36NO+,C21H36NO+ nan,nan,nan OCC(O)C(O)C(O)CCCCCCCCCCCCCC,O=C(C)C1CCC2C3CCC4CC([NH3+])CCC4(C)C3CCC12C,OC(C=1C=CC=CC1)(CC[N+](CC)(CC)CC)C2CCCCC2 1268,1268,1268 1.0,0.017566951100129714,0.017107083407884142 1.0 InChI=1S/C24H36O5/c1-13(4-7-19(26)27)15-5-6-16-20-17(9-11-23(15,16)2)24(3)10-8-14(25)12-18(24)21(28)22(20)29/h13-18,20,25H,4-12H2,1-3H3,(H,26,27)/t13-,14-,15-,16+,17+,18+,20+,23-,24-/m1/s1 CCMSLIB00005738179 Steroids and steroid derivatives C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C(=O)C(=O)[C@H]4[C@@]3(CC[C@H](C4)O)C)C 647 1.0 1.0,0.9981830795738362,0.966608921256756,0.9645336123042844,0.8987484065722684,0.8525377131950761,0.7807299141996201,0.7546834430484399,0.7509291517641474,0.6716779973266478,0.6325153284468743,0.5815658916887885,0.5756472348805795,0.5749690112736942,0.545502497802365,0.5003348131682926 InChI=1S/C19H35N3O4/c1-11(2)9-15(19(25)26)22-17(23)14-7-5-13(6-8-14)10-21-18(24)16(20)12(3)4/h11-16H,5-10,20H2,1-4H3,(H,21,24)(H,22,23)(H,25,26),InChI=1S/C19H35N3O4/c1-5-12(4)16(19(25)26)22-17(23)14-8-6-13(7-9-14)10-21-18(24)15(20)11(2)3/h11-16H,5-10,20H2,1-4H3,(H,21,24)(H,22,23)(H,25,26),InChI=1S/C19H35N3O4/c1-5-12(4)15(20)18(24)21-10-13-6-8-14(9-7-13)17(23)22-16(11(2)3)19(25)26/h11-16H,5-10,20H2,1-4H3,(H,21,24)(H,22,23)(H,25,26),InChI=1S/C19H35N3O4/c1-11(2)9-15(20)18(24)21-10-13-5-7-14(8-6-13)17(23)22-16(12(3)4)19(25)26/h11-16H,5-10,20H2,1-4H3,(H,21,24)(H,22,23)(H,25,26),InChI=1S/C24H35NO2/c1-15(2)12-20-22-18(5)17(4)14-19-13-16(3)10-8-6-7-9-11-21(26)24(19,22)23(27)25-20/h9,11,13-15,18-20,22H,6-8,10,12H2,1-5H3,(H,25,27),InChI=1S/C24H35NO2/c1-22(2)11-5-12-24(4)19(22)10-13-23(3)18-14-17(7-9-21(26)27)25-15-16(18)6-8-20(23)24/h14-15,19-20H,5-13H2,1-4H3,(H,26,27),InChI=1S/C24H35NO2/c1-8-23(26)25(21-13-10-14-22(17-21)27-7)18-24(5,6)16-15-20(4)12-9-11-19(2)3/h10-11,13-14,16-17H,8-9,12,18H2,1-7H3,InChI=1S/C24H35NO2/c1-23-11-3-5-18-14-24(27-23,15-21(25)22(18)23)19-6-2-4-17(13-19)12-16-7-9-20(26)10-8-16/h7-10,17-19,21-22,26H,2-6,11-15,25H2,1H3,InChI=1S/C22H32N4O/c1-4-6-13-26(14-7-5-2)16-20(27)24-21-17-10-8-9-11-19(17)23-22-18(21)12-15-25(22)3/h8-11H,4-7,12-16H2,1-3H3,(H,23,24,27)/p+1,InChI=1S/C24H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-25-23(26)20-21-24(25)27/h6-7,9-10,12-13,15-16,20-21H,2-5,8,11,14,17-19,22H2,1H3,InChI=1S/C24H35NO2/c1-4-27-22(26)18(15-25)20-11-10-19-17-9-8-16-7-5-6-13-23(16,2)21(17)12-14-24(19,20)3/h16-17,19,21H,4-14H2,1-3H3,InChI=1S/C24H35NO2/c1-20(2)9-5-10-21(3)11-6-12-22(4)13-7-14-23(18-26)15-8-16-24(17-25)19-27/h8-9,11,13,15-19H,5-7,10,12,14,25H2,1-4H3,InChI=1S/C24H35NO2/c1-18(2)8-5-9-19(3)10-6-11-20(4)12-7-13-21-14-15-23-22(17-26)16-25-24(21)27-23/h8,10,12,14,16-17,23-25H,5-7,9,11,13,15H2,1-4H3,InChI=1S/C24H35NO2/c26-23-21(14-7-10-18-25-19-11-3-1-4-12-19)24(16-8-2-9-17-24)20-13-5-6-15-22(20)27-23/h1,3-4,11-12,20-22,25H,2,5-10,13-18H2,InChI=1S/C21H38O5/c1-2-3-7-13-19(23)14-10-12-18(16-20(24)17-22)11-8-5-4-6-9-15-21(25)26/h10,12,14,19-20,22-24H,2-9,11,13,15-17H2,1H3,(H,25,26)/p-1,InChI=1S/C22H32N4O/c1-15(2)21-10-19(11-22-25-24-17(4)27-22)16(3)9-20(21)14-26(5)13-18-7-6-8-23-12-18/h6-9,12,15,19-21H,10-11,13-14H2,1-5H3/p+1 369.2627566000001,369.2627566000001,369.2627566000001,369.2627566000001,369.26677936,369.26677936,369.26677936,369.26677936,369.26488809609,369.26677936,369.26677936,369.26677936,369.26677936,369.26677936,369.26464786391,369.26488809609 CNP0316154,CNP0286723,CNP0337324,CNP0339233,CNP0191511,CNP0250502,CNP0236554,CNP0195292,CNP0025155,CNP0347548,CNP0360189,CNP0436109,CNP0431792,CNP0389942,CNP0049259,CNP0030295 C19H35N3O4,C19H35N3O4,C19H35N3O4,C19H35N3O4,C24H35NO2,C24H35NO2,C24H35NO2,C24H35NO2,C22H33N4O+,C24H35NO2,C24H35NO2,C24H35NO2,C24H35NO2,C24H35NO2,C21H37O5-,C22H33N4O+ nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Steroids and steroid derivatives,nan,nan,nan,nan,nan O=C(O)C(NC(=O)C1CCC(CNC(=O)C(N)C(C)C)CC1)CC(C)C,O=C(O)C(NC(=O)C1CCC(CNC(=O)C(N)C(C)C)CC1)C(C)CC,O=C(O)C(N=C(O)C1CCC(CN=C(O)C(N)C(C)CC)CC1)C(C)C,O=C(O)C(N=C(O)C1CCC(CN=C(O)C(N)CC(C)C)CC1)C(C)C,O=C1C=CCCCCC(=CC2C=C(C)C(C)C3C(NC(=O)C123)CC(C)C)C,O=C(O)CCC1=NC=C2C(=C1)C3(C)CCC4C(C)(C)CCCC4(C)C3CC2,O=C(N(C=1C=CC=C(OC)C1)CC(C=C=C(C)CCC=C(C)C)(C)C)CC,OC1=CC=C(C=C1)CC2CCCC(C2)C34OC5(C)CCCC(C3)C5C(N)C4,O=C(NC=1C=2C=CC=CC2N=C3C1CCN3C)C[NH+](CCCC)CCCC,O=C1C=CC(=O)N1CCCCC=CCC=CCC=CCC=CCCCCC,N#CC(C(=O)OCC)=C1CCC2C3CCC4CCCCC4(C)C3CCC12C,O=CC(=CN)C=CC=C(C=O)CCC=C(C)CCC=C(C)CCC=C(C)C,O=CC1=CNC2OC1CC=C2CCC=C(C)CCC=C(C)CCC=C(C)C,O=C1OC2CCCCC2C3(CCCCC3)C1CCCCNC=4C=CC=CC4,O=C([O-])CCCCCCCC(=CC=CC(O)CCCCC)CC(O)CO,N=1N=C(OC1C)CC2C(=CC(C[NH+](C)CC=3C=NC=CC3)C(C2)C(C)C)C 734,734,734,734,734,734,734,734,734,734,734,734,734,734,734,734 1.0,0.9991127604267949,0.978316727971641,0.9773033119723794,0.933705138461777,0.8836135438401419,0.8442026190691084,0.8570525023726302,0.8239319127060035,0.7983312021173102,0.8221429660403164,0.7609365317537868,0.7537804416959392,0.8048505968926835,0.8672581614324075,0.7046528489330416 1.0,0.9739486322002536,0.9394117267599876,0.9316769660883868,0.9171322529441162,0.902332630452519,0.8352112007354467,0.7759024192593336,0.7734986823634963,0.7692551548295116,0.7629364988794556,0.7514833088224737,0.711207368610219,0.6883336960552083,0.6837658589117814,0.6784623013155537,0.6780651299677356,0.6535968484177659,0.5664876923541262,0.5020459543922623,0.4532599113949274 InChI=1S/C24H35NO3/c1-16(2)25-23(26)28-15-24-14-27-21(12-11-20-9-7-6-8-10-20)22(19(24)5)17(3)13-18(24)4/h6-10,13,16,18-19,21-22H,11-12,14-15H2,1-5H3,(H,25,26),InChI=1S/C22H32N4O2/c1-15(2)25-13-11-19-21(25)22(28)23-14-17(24(19)3)8-9-20(27)26-12-10-16-6-4-5-7-18(16)26/h4-7,15,17,19,21H,8-14H2,1-3H3,(H,23,28)/p+1,InChI=1S/C24H35NO3/c1-8-18(4)24(27)19(5)14-17(3)11-9-10-16(2)12-13-21-20(6)22(26)15-23(25-21)28-7/h8-9,11-12,14-15,19,24,27H,10,13H2,1-7H3,(H,25,26),InChI=1S/C24H35NO3/c1-14(2)11-20-22-17(5)16(4)13-18-12-15(3)7-6-8-19(26)9-10-21(27)24(18,22)23(28)25-20/h12-14,17-18,20,22H,6-11H2,1-5H3,(H,25,28),InChI=1S/C24H35NO3/c1-14(2)11-20-22-17(5)16(4)13-18-12-15(3)7-6-8-19(26)9-10-21(27)24(18,22)23(28)25-20/h9-10,12-14,17-20,22,26H,6-8,11H2,1-5H3,(H,25,28),InChI=1S/C19H35N3O5/c1-4-5-6-8-14(11-16(24)21-27)18(25)20-17(13(2)3)19(26)22-10-7-9-15(22)12-23/h13-15,17,23,27H,4-12H2,1-3H3,(H,20,25)(H,21,24),InChI=1S/C24H35NO3/c1-8-14(3)19-16(5)11-17-10-13(2)9-15(4)20(17)21(19)22(26)18-12-24(6,28-7)25-23(18)27/h8,11-13,15,17,19-21H,9-10H2,1-7H3,(H,25,27),InChI=1S/C20H29N7O/c1-25(2)11-17-12-27(24-23-17)13-18-8-16-5-7-26(18)14-19(16)20(28)22-10-15-4-3-6-21-9-15/h3-4,6,9,12,16,18-19H,5,7-8,10-11,13-14H2,1-2H3,(H,22,28)/p+2,InChI=1S/C24H35NO3/c1-15-8-11-25(14-23(3,4)12-15)13-18-17-6-9-24(5)10-7-19(26)16(2)20(24)21(17)28-22(18)27/h7,10,15,17-18,21H,6,8-9,11-14H2,1-5H3,InChI=1S/C24H35NO3/c1-15(2)12-25-13-18-17(21(25)26)8-9-19(20(18)16(3)22(27)28)24(6)11-7-10-23(4,5)14-24/h8-9,15-16H,7,10-14H2,1-6H3,(H,27,28),InChI=1S/C24H35NO3/c1-15(2)20-9-10-23(14-28-20)17-7-5-16-6-8-18-19(22(26)27-4)11-24(23,21(16)18)13-25(3)12-17/h9,15,17-19H,5-8,10-14H2,1-4H3,InChI=1S/C22H32N4O2/c27-21(25-11-5-2-6-12-25)10-9-19-15-24-22(28)20-13-18(16-26(19)20)23-14-17-7-3-1-4-8-17/h1,3-4,7-8,18-20,23H,2,5-6,9-16H2,(H,24,28)/p+1,InChI=1S/C24H35NO3/c1-20(2)18-25-24(26)14-12-10-8-6-4-3-5-7-9-11-13-21-15-16-22-23(17-21)28-19-27-22/h11-17,20H,3-10,18-19H2,1-2H3,(H,25,26),InChI=1S/C24H35NO3/c1-17(2)22(20-8-10-21(11-9-20)28-18(3)4)13-14-25-16-19-7-12-23(26-5)24(15-19)27-6/h7-12,15,17-18,22,25H,13-14,16H2,1-6H3,InChI=1S/C19H35N3O5/c1-8-14(2)17(21(5)15(3)24)18(25)22(6)16(19(26)27-7)11-9-10-12-20(4)13-23/h13-14,16-17H,8-12H2,1-7H3,InChI=1S/C24H35NO3/c1-5-25-12-22(4)8-6-9-24-17(22)11-16(20(24)25)23-10-7-15(18(27)19(23)24)13(2)21(23)28-14(3)26/h15-21,27H,2,5-12H2,1,3-4H3,InChI=1S/C24H35NO3/c1-5-25-12-22(4)8-6-9-24-18(22)16(20(24)25)11-23-10-7-15(17(27)19(23)24)13(2)21(23)28-14(3)26/h15-21,27H,2,5-12H2,1,3-4H3,InChI=1S/C22H32N4O2/c1-15(2)20-12-18(16(3)11-19(20)14-24-9-10-27-4)13-21-25-26-22(28-21)17-5-7-23-8-6-17/h5-8,11,15,18-20,24H,9-10,12-14H2,1-4H3/p+1,InChI=1S/C20H31N7O/c1-24(2)19-18-20(22-13-21-19)27(14-23-18)12-17(28)25(3)11-15-7-6-10-26-9-5-4-8-16(15)26/h13-16H,4-12H2,1-3H3,InChI=1S/C24H35NO3/c1-15-17-5-6-19-23(13-17,20(15)28-16(2)26)10-7-18-22(3)8-4-9-24(18,19)21-25(14-22)11-12-27-21/h17-21H,1,4-14H2,2-3H3,InChI=1S/C21H38O6/c1-2-3-12-19(24)20(25)13-9-11-17(15-18(23)16-22)10-7-5-4-6-8-14-21(26)27/h9,11,13,18-20,22-25H,2-8,10,12,14-16H2,1H3,(H,26,27)/p-1 385.26169398,385.25980271609006,385.26169398,385.26169398,385.26169398,385.25767122,385.26169398,385.25791145218005,385.26169398,385.26169398,385.26169398,385.25980271609,385.26169398,385.26169398,385.25767122,385.26169398,385.26169398,385.25980271609,385.2590086120001,385.26169398,385.25956248391 CNP0210178,CNP0153392,CNP0316240,CNP0208091,CNP0141537,CNP0304567,CNP0314539,CNP0025341,CNP0365159,CNP0432127,CNP0306936,CNP0027222,CNP0210755,CNP0373523,CNP0289486,CNP0425105,CNP0256027,CNP0142376,CNP0414198,CNP0357270,CNP0068840 C24H35NO3,C22H33N4O2+,C24H35NO3,C24H35NO3,C24H35NO3,C19H35N3O5,C24H35NO3,C20H31N7O+2,C24H35NO3,C24H35NO3,C24H35NO3,C22H33N4O2+,C24H35NO3,C24H35NO3,C19H35N3O5,C24H35NO3,C24H35NO3,C22H33N4O2+,C20H31N7O,C24H35NO3,C21H37O6- nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Benzodioxoles,nan,nan,Prenol lipids,nan,nan,nan,nan,nan O=C(OCC12COC(CCC=3C=CC=CC3)C(C(=CC1C)C)C2C)NC(C)C,O=C1NCC(CCC(=O)N2C=3C=CC=CC3CC2)[NH+](C)C4CCN(C(C)C)C14,OC=1C=C(N=C(C1C)CC=C(C)CC=CC(=CC(C)C(O)C(=CC)C)C)OC,O=C1NC(CC(C)C)C2C(C(=CC3C=C(C)CCCC(=O)CCC(=O)C132)C)C,O=C1C=CC(O)CCCC(=CC2C=C(C)C(C)C3C(NC(=O)C123)CC(C)C)C,O=C(NO)CC(C(=O)NC(C(=O)N1CCCC1CO)C(C)C)CCCCC,O=C1NC(OC)(C=C1C(=O)C2C(C(=CC)C)C(=CC3CC(C)CC(C)C32)C)C,O=C(NCC=1C=NC=CC1)C2C[NH+]3CCC2CC3CN4N=NC(=C4)C[NH+](C)C,O=C1C=CC2(C(=C1C)C3OC(=O)C(CN4CCC(C)CC(C)(C)C4)C3CC2)C,O=C1C2=CC=C(C(=C2CN1CC(C)C)C(C(=O)O)C)C3(C)CCCC(C)(C)C3,O=C(OC)C1CC23C4=C(CCC41)CCC(CN(C)C2)C53COC(=CC5)C(C)C,O=C(N1CCCCC1)CCC2CNC(=O)C3CC(NCC=4C=CC=CC4)C[NH+]32,OC(=NCC(C)C)C=CCCCCCCCCC=CC1=CC=C2OCOC2=C1,O(C1=CC=C(C=C1OC)CNCCC(C2=CC=C(OC(C)C)C=C2)C(C)C)C,O=CN(C)CCCCC(C(=O)OC)N(C(=O)C(N(C(=O)C)C)C(C)CC)C,O=C(OC1C(=C)C2CCC13C4CC5C6(C)CN(CC)C4C5(CCC6)C3C2O)C,O=C(OC1C(=C)C2CCC31CC4C5N(CC)CC6(C)CCCC5(C3C2O)C46)C,N=1N=C(OC1C=2C=CN=CC2)CC3C(=CC(C[NH2+]CCOC)C(C3)C(C)C)C,O=C(N(C)CC1CCCN2CCCCC21)CN3C=NC=4C3=NC=NC4N(C)C,O=C(OC1C(=C)C2CCC3C1(CCC4C5(C)CN6CCOC6C43CCC5)C2)C,O=C([O-])CCCCCCCC(=CC=CC(O)C(O)CCCC)CC(O)CO 649,649,649,649,649,649,649,649,649,649,649,649,649,649,649,649,649,649,649,649,649 1.0,0.9832239162934793,0.9594852242739873,0.9929454692676142,0.9823351644622478,0.966220240696693,0.9286708442224844,0.8775254783647455,0.9006090188781278,0.8786774843548785,0.8950592559767268,0.8747982173032364,0.8454916159321628,0.8372445278348813,0.864337250887158,0.8560810877521113,0.8590284169463197,0.8179550874571732,0.7717434941378248,0.7650072785176284,0.8148131856444696 1.0,0.9464651877794222,0.879734695416251,0.8680713466360359,0.8386787887449586,0.8375557777089079,0.8300668855337447,0.7933388441684852,0.7780040870997679,0.7699049325343237,0.7686547996241894,0.7645647287009882,0.720170673526777,0.7129762162015085,0.7058115008917455,0.6790867891380739,0.6780773018630667,0.5637721457241522,0.2915060892184222 InChI=1S/C19H33N3O3/c23-18(24)13-16-6-10-22(19(25)15-3-1-2-4-15)14-17(16)5-9-21-11-7-20-8-12-21/h15-17,20H,1-14H2,(H,23,24),InChI=1S/C19H33N3O3/c1-3-18(24)10-5-4-9-17-15-19(25)21-12-8-14-22(16(2)23)13-7-6-11-20-17/h4-5,9-10,17-18,20,24H,3,6-8,11-15H2,1-2H3,(H,21,25),InChI=1S/C24H33NO/c1-3-4-5-6-7-8-9-10-11-21-14-18-23(19-15-21)25-24(26)22-16-12-20(2)13-17-22/h12-19H,3-11H2,1-2H3,(H,25,26),InChI=1S/C19H33N3O3/c1-14(2)20-12-19-18(23)7-6-16(24-19)10-15-11-17(25-21-15)13-22-8-4-3-5-9-22/h11,14,16,18-20,23H,3-10,12-13H2,1-2H3,InChI=1S/C19H32N3O3/c1-19(2,3)18-17(23)15(13-21-4-8-24-9-5-21)12-16(20-18)14-22-6-10-25-11-7-22/h12,20,23H,4-11,13-14H2,1-3H3/p+1,InChI=1S/C19H33N3O3/c1-13(2)4-7-20-17-11-18(24)16(12-23)15(17)10-14-5-8-21-19(22-14)6-9-25-3/h5,8,13,15-18,20,23-24H,4,6-7,9-12H2,1-3H3,InChI=1S/C19H33N3O3/c1-19(2,3)12-21-16-10-17(24)15(11-23)14(16)9-13-5-7-20-18(22-13)6-8-25-4/h5,7,14-17,21,23-24H,6,8-12H2,1-4H3,InChI=1S/C19H33N3O3/c1-22-13-17(20-12-14-5-6-14)4-2-3-15(11-18(22)23)19(24)21-16-7-9-25-10-8-16/h14-17,20H,2-13H2,1H3,(H,21,24),InChI=1S/C19H33N3O3/c1-25-12-11-21-9-8-16-14-22(10-7-15(16)13-18(21)23)19(24)20-17-5-3-2-4-6-17/h15-17H,2-14H2,1H3,(H,20,24),InChI=1S/C19H33N3O3/c1-3-18(24)17-9-6-8-16-14-19(25)20-10-4-5-11-21(15(2)23)12-7-13-22(16)17/h6,8,16-18,24H,3-5,7,9-14H2,1-2H3,(H,20,25),InChI=1S/C24H33NO/c1-4-23(3)19-24(15-17-26-23,22-12-10-20(2)11-13-22)14-16-25-18-21-8-6-5-7-9-21/h5-13,25H,4,14-19H2,1-3H3,InChI=1S/C24H33NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-21-20-24(26)22-18-15-16-19-23(22)25-21/h6-7,9-10,15-16,18-20H,2-5,8,11-14,17H2,1H3,(H,25,26),InChI=1S/C24H33NO/c1-3-5-6-7-8-9-10-19-26-24-17-13-22(14-18-24)20-25-23-15-11-21(4-2)12-16-23/h11-18,20H,3-10,19H2,1-2H3,InChI=1S/C19H33N3O3/c1-2-15-14-22(19(24)16-3-4-16)7-5-17(15)13-18(23)20-6-8-21-9-11-25-12-10-21/h15-17H,2-14H2,1H3,(H,20,23),InChI=1S/C24H33NO/c1-19(20-10-6-4-7-11-20)25-16-14-23(21-12-8-5-9-13-21)22-15-17-26-24(2,3)18-22/h4-13,19,22-23,25H,14-18H2,1-3H3,InChI=1S/C19H33N3O3/c1-14(23)20-7-10-21-8-6-16-13-22(18(25)12-19(2,3)4)9-5-15(16)11-17(21)24/h15-16H,5-13H2,1-4H3,(H,20,23),InChI=1S/C24H33NO/c1-20(22-12-8-5-9-13-22)25-16-14-24(15-17-26-23(2,3)19-24)18-21-10-6-4-7-11-21/h4-13,20,25H,14-19H2,1-3H3,InChI=1S/C19H33N3O3/c1-15(2)18(23)21-10-17-11-25-8-5-22(17)19(14-21)12-20(13-19)9-16-3-6-24-7-4-16/h15-17H,3-14H2,1-2H3,InChI=1S/C21H36O4/c1-15(13-18(23)24)7-8-17-20(4)11-6-10-19(2,3)16(20)9-12-21(17,5)25-14-22/h14-17H,6-13H2,1-5H3,(H,23,24)/p-1 351.252191916,351.252191916,351.256214676,351.252191916,351.25164333609,351.252191916,351.252191916,351.252191916,351.252191916,351.252191916,351.256214676,351.256214676,351.256214676,351.252191916,351.256214676,351.252191916,351.256214676,351.252191916,351.25408317991 CNP0052426,CNP0251539,CNP0022616,CNP0261682,CNP0055393,CNP0011493,CNP0348928,CNP0306410,CNP0158327,CNP0080267,CNP0338901,CNP0268038,CNP0022311,CNP0023636,CNP0120771,CNP0028923,CNP0362961,CNP0148509,CNP0041037 C19H33N3O3,C19H33N3O3,C24H33NO,C19H33N3O3,C19H33N3O3+,C19H33N3O3,C19H33N3O3,C19H33N3O3,C19H33N3O3,C19H33N3O3,C24H33NO,C24H33NO,C24H33NO,C19H33N3O3,C24H33NO,C19H33N3O3,C24H33NO,C19H33N3O3,C21H35O4- nan,Carboxylic acids and derivatives,nan,nan,nan,Organonitrogen compounds,nan,nan,nan,nan,nan,Quinolines and derivatives,nan,nan,nan,nan,nan,nan,nan O=C([O-])CC1CCN(C(=O)C2CCCC2)CC1CCN3CC[NH2+]CC3,O=C1NCCCN(C(=O)C)CCCCNC(C=CC=CC(O)CC)C1,O=C(NC1=CC=C(C=C1)CCCCCCCCCC)C2=CC=C(C=C2)C,OC1CCC(OC1CNC(C)C)CC2=NOC(=C2)CN3CCCCC3,O[C]1[C]([CH][C](CN2CCOCC2)[NH2+][C]1C(C)(C)C)CN3CCOCC3,OCC1C(O)CC(NCCC(C)C)C1CC2=NC(=NC=C2)CCOC,OCC1C(O)CC(NCC(C)(C)C)C1CC2=NC(=NC=C2)CCOC,O=C1N(C)CC(NCC2CC2)CCCC(C(=O)NC3CCOCC3)C1,O=C(NC1CCCCC1)N2CCC3CC(=O)N(CCOC)CCC3C2,O=C1NCCCCN(C(=O)C)CCCN2C(C=CCC2C(O)CC)C1,O1CCC(C2=CC=C(C=C2)C)(CCNCC=3C=CC=CC3)CC1(C)CC,O=C1C=C(NC=2C=CC=CC12)CCCCCC=CCC=CCCCCC,N(=CC1=CC=C(OCCCCCCCCC)C=C1)C2=CC=C(C=C2)CC,O=C(NCCN1CCOCC1)CC2CCN(C(=O)C3CC3)CC2CC,O1CCC(CC1(C)C)C(C=2C=CC=CC2)CCNC(C=3C=CC=CC3)C,O=C(NCCN1C(=O)CC2CCN(C(=O)CC(C)(C)C)CC2CC1)C,O1CCC(CC=2C=CC=CC2)(CCNC(C=3C=CC=CC3)C)CC1(C)C,O=C(N1CC2N(CCOC2)C3(C1)CN(CC4CCOCC4)C3)C(C)C,O=COC1(C)CCC2C(C)(C)CCCC2(C)C1CCC(C)CC(=O)[O-] 733,733,733,733,733,733,733,733,733,733,733,733,733,733,733,733,733,733,733 0.9422744968275989,0.887419434182138,0.8560170009115475,0.8504629808482904,0.8345649211782342,0.8382775643894116,0.8348707852984226,0.8365956915892282,0.8186418503586786,0.8103008998978907,0.8125032340451495,0.8016164187413604,0.7888553863692335,0.7916092261975743,0.782930789121381,0.7754636453306161,0.7692149893011482,0.7185791234754355,1.0 1.0 InChI=1S/C24H40O6/c1-12(4-7-19(27)28)14-5-6-15-20-16(11-18(26)24(14,15)3)23(2)9-8-13(25)10-17(23)21(29)22(20)30/h12-18,20-22,25-26,29-30H,4-11H2,1-3H3,(H,27,28)/t12-,13-,14-,15+,16+,17+,18+,20+,21+,22-,23-,24-/m1/s1 CCMSLIB00005465409 Steroids and steroid derivatives [H][C@]12[C@@]3([C@@H](O)[C@@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]1(C)[C@@H]([C@@H](CCC(O)=O)C)CC2)[H] 735 1.0 1.0,1.0,1.0 InChI=1S/C24H38O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-18,20,22,25,27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,20+,22+,23+,24-/m1/s1,InChI=1S/C24H38O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-18,20,22,25,27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,20+,22+,23+,24-/m1/s1,InChI=1S/C24H38O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-18,20,22,25,27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,20+,22+,23+,24-/m1/s1 ,, CCMSLIB00005738651,CCMSLIB00005738651,CCMSLIB00005738651 ,, Steroids and steroid derivatives,Steroids and steroid derivatives,Steroids and steroid derivatives C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2C(=O)C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C,C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2C(=O)C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C,C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2C(=O)C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C 736,736,736 1.0,1.0,1.0 1.0,0.966886141357962,0.955287314344452,0.8239010483327859,0.8238638792036077,0.7940489892749044,0.7879196957190173,0.7241246243073105,0.6745398670377615,0.6423958236745563,0.5513801484713958,0.5287512064016203,0.5238127646847941 InChI=1S/C24H42N2O4/c1-15(23(29)25-17-7-5-6-8-17)18-9-12-24(3)13-10-19(16(2)21(24)22(18)28)26-20(27)11-14-30-4/h15-19,21-22,28H,5-14H2,1-4H3,(H,25,29)(H,26,27),InChI=1S/C24H42N2O4/c1-16(23(29)26-13-6-5-7-14-26)18-8-11-24(3)12-9-19(17(2)21(24)22(18)28)25-20(27)10-15-30-4/h16-19,21-22,28H,5-15H2,1-4H3,(H,25,27),InChI=1S/C24H42N2O4/c1-15(23(29)25-17-8-6-5-7-9-17)18-10-12-24(3)13-11-19(26-20(27)14-30-4)16(2)21(24)22(18)28/h15-19,21-22,28H,5-14H2,1-4H3,(H,25,29)(H,26,27),InChI=1S/C29H42O2/c1-18-7-8-20-11-15-28(5)21(25(20)19(18)2)9-10-23-26(3)14-13-24(31)27(4,17-30)22(26)12-16-29(23,28)6/h7-9,22-24,30-31H,10-17H2,1-6H3,InChI=1S/C24H42N2O4/c1-22(2)17-20(25-18-5-12-29-13-6-18)24(9-8-23(3,28)16-19(22)24)7-4-21(27)26-10-14-30-15-11-26/h18-20,25,28H,4-17H2,1-3H3,InChI=1S/C29H42O2/c1-25(2)17-19-18(16-24(25)31)10-14-28(6)20(19)8-9-22-27(5)13-12-23(30)26(3,4)21(27)11-15-29(22,28)7/h8-9,16,21-23,30H,10-15,17H2,1-7H3,InChI=1S/C29H42O2/c1-17-8-9-19-12-14-28(6)20(24(19)18(17)2)10-11-23-27(5)16-21(30)25(31)26(3,4)22(27)13-15-29(23,28)7/h8-10,21-23,25,30-31H,11-16H2,1-7H3,InChI=1S/C24H42N2O4/c1-17-21-15-13-19(25-17)9-5-3-8-12-24(28)30-22-16-14-20(26-18(22)2)10-6-4-7-11-23(27)29-21/h17-22,25-26H,3-16H2,1-2H3,InChI=1S/C29H42O2/c1-26(2,3)20-14-18(15-21(24(20)30)27(4,5)6)13-19-16-22(28(7,8)9)25(31)23(17-19)29(10,11)12/h13-17,30H,1-12H3,InChI=1S/C29H42O2/c1-20(2)13-15-24(16-14-21(3)4)27(23(7)8)29(9,18-17-22(5)6)28(31)25-11-10-12-26(30)19-25/h10-12,14,17,19,24,27,30H,1,7,13,15-16,18H2,2-6,8-9H3,InChI=1S/C29H42O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-22-17-27(31)26-16-21(30)12-14-29(26,6)25(22)13-15-28(23,24)5/h8-9,16-20,23-25H,7,10-15H2,1-6H3,InChI=1S/C29H42O2/c1-17(2)18-8-9-19-21-16-29(24(30)31-21)20(23(18)19)10-11-22-26(5)13-12-25(3,4)28(26,7)15-14-27(22,29)6/h18,20-22H,1,8-16H2,2-7H3,InChI=1S/C29H42O2/c1-18(2)15-21(30)16-19(3)22-9-11-27(6)25-8-7-23-20(4)24(31)10-12-28(23)17-29(25,28)14-13-26(22,27)5/h10,12,15,19-20,22-23,25H,7-9,11,13-14,16-17H2,1-6H3 422.31445782399993,422.31445782399993,422.31445782399993,422.318480584,422.314457824,422.318480584,422.318480584,422.314457824,422.318480584,422.318480584,422.318480584,422.318480584,422.318480584 CNP0222364,CNP0287988,CNP0069388,CNP0314448,CNP0168254,CNP0404269,CNP0130933,CNP0219883,CNP0360829,CNP0180799,CNP0209817,CNP0255593,CNP0427188 C24H42N2O4,C24H42N2O4,C24H42N2O4,C29H42O2,C24H42N2O4,C29H42O2,C29H42O2,C24H42N2O4,C29H42O2,C29H42O2,C29H42O2,C29H42O2,C29H42O2 nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan O=C(NC1CCC2(C)CCC(C(C(=O)NC3CCCC3)C)C(O)C2C1C)CCOC,O=C(NC1CCC2(C)CCC(C(C(=O)N3CCCCC3)C)C(O)C2C1C)CCOC,O=C(NC1CCC2(C)CCC(C(C(=O)NC3CCCCC3)C)C(O)C2C1C)COC,OCC1(C)C(O)CCC2(C)C1CCC3(C)C2CC=C4C=5C(=CC=C(C5C)C)CCC43C,O=C(N1CCOCC1)CCC23CCC(O)(C)CC3C(C)(C)CC2NC4CCOCC4,O=C1C=C2C(=C3C=CC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CC2)CC1(C)C,OC1CC2(C)C(CCC3(C)C2CC=C4C=5C(=CC=C(C5C)C)CCC43C)C(C)(C)C1O,O=C1OC2CCC(NC2C)CCCCCC(=O)OC3CCC(NC3C)CCCCC1,O=C1C(=CC(=CC=2C=C(C(O)=C(C2)C(C)(C)C)C(C)(C)C)C=C1C(C)(C)C)C(C)(C)C,O=C(C=1C=CC=C(O)C1)C(C)(CC=C(C)C)C(C(=C)C)C(CC=C(C)C)CCC(=C)C,O=C1C=C2C(CCC3(C)C2CCC3C(C=CC(CC)C(C)C)C)C4(C1=CC(=O)CC4)C,O=C1OC2C3=C(C(C(=C)C)CC3)C4CCC5C(C)(CCC6(C)C(C)(C)CCC56C)C14C2,O=C(C=C(C)C)CC(C)C1CCC2(C)C3CCC4C(C(=O)C=CC54CC35CCC12C)C 750,750,750,750,750,750,750,750,750,750,750,750,750 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388.261359632,388.261359632,388.261359632,388.261359632,388.261359632,388.261359632,388.25946836809,388.261359632,388.261359632,388.261359632,388.261359632,388.261359632,388.25946836809,388.261359632,388.261359632,388.261359632,388.261359632,388.261359632,388.261359632,388.261359632,388.261359632,388.261359632,388.261359632,388.261359632,388.261359632,388.261359632,388.25946836809,388.261359632,388.261359632,388.261359632,388.261359632,388.261359632,388.258674264,388.261359632,388.261359632,388.261359632,388.261359632,388.261359632,388.261359632,388.261359632,388.261359632,388.261359632,388.261359632,388.261359632,388.261359632,388.261359632,388.261359632,388.261359632,388.261359632,388.261359632,388.261359632,388.261359632,388.261359632,388.261359632,388.261359632,388.261359632,388.261359632,388.261359632,388.261359632,388.261359632,388.261359632,388.261359632,388.261359632,388.261359632,388.261359632,388.261359632,388.261359632,388.261359632,388.26245679182,388.261359632,388.261359632,388.261359632,388.261359632,388.261359632,388.261359632 CNP0172000,CNP0287370,CNP0354661,CNP0130505,CNP0320908,CNP0227085,CNP0345313,CNP0166893,CNP0357708,CNP0248566,CNP0238246,CNP0345957,CNP0036894,CNP0435081,CNP0212431,CNP0238421,CNP0318229,CNP0236354,CNP0288073,CNP0338071,CNP0113947,CNP0091100,CNP0322597,CNP0071504,CNP0018151,CNP0434134,CNP0056322,CNP0227567,CNP0324636,CNP0126158,CNP0353512,CNP0120232,CNP0004191,CNP0269230,CNP0226457,CNP0267081,CNP0331531,CNP0151925,CNP0174377,CNP0157680,CNP0299330,CNP0226058,CNP0200058,CNP0370008,CNP0321031,CNP0116140,CNP0322330,CNP0318728,CNP0153806,CNP0226815,CNP0242036,CNP0129553,CNP0281108,CNP0413501,CNP0148661,CNP0354416,CNP0175427,CNP0074627,CNP0292756,CNP0090943,CNP0235833,CNP0285785,CNP0326013,CNP0200491,CNP0158796,CNP0329435,CNP0295996,CNP0159665,CNP0090066,CNP0144861,CNP0232355,CNP0407146,CNP0333331,CNP0196971,CNP0306710 C24H36O4,C24H36O4,C24H36O4,C24H36O4,C24H36O4,C24H36O4,C22H34N3O3+,C24H36O4,C24H36O4,C24H36O4,C24H36O4,C24H36O4,C22H34N3O3+,C24H36O4,C24H36O4,C24H36O4,C24H36O4,C24H36O4,C24H36O4,C24H36O4,C24H36O4,C24H36O4,C24H36O4,C24H36O4,C24H36O4,C24H36O4,C22H34N3O3+,C24H36O4,C24H36O4,C24H36O4,C24H36O4,C24H36O4,C20H32N6O2,C24H36O4,C24H36O4,C24H36O4,C24H36O4,C24H36O4,C24H36O4,C24H36O4,C24H36O4,C24H36O4,C24H36O4,C24H36O4,C24H36O4,C24H36O4,C24H36O4,C24H36O4,C24H36O4,C24H36O4,C24H36O4,C24H36O4,C24H36O4,C24H36O4,C24H36O4,C24H36O4,C24H36O4,C24H36O4,C24H36O4,C24H36O4,C24H36O4,C24H36O4,C24H36O4,C24H36O4,C24H36O4,C24H36O4,C24H36O4,C24H36O4,C24H36O4-2,C24H36O4,C24H36O4,C24H36O4,C24H36O4,C24H36O4,C24H36O4 nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Lupin alkaloids,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,Prenol lipids,nan,nan,nan,Dioxanes,nan,nan,nan 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1.0 InChI=1S/C24H38O4/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/h14-20,25H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16+,17-,18+,19+,20+,23-,24-/m1/s1 CCMSLIB00005464731 Steroids and steroid derivatives C[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)CC[C@@]3([H])[C@@]2([H])CC([C@@]4([H])[C@]3(C)CC[C@@H](O)C4)=O)CCC(O)=O 932 1.0 1.0,0.9244135123243432 InChI=1S/C29H40O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-28-26-27(2)31-29(28)30/h4-5,7-8,10-11,13-14,16-17,19-20,26H,2-3,6,9,12,15,18,21-25H2,1H3,InChI=1S/C29H40O2/c1-25(2)17-19-18(16-24(25)31)10-14-28(6)20(19)8-9-22-27(5)13-12-23(30)26(3,4)21(27)11-15-29(22,28)7/h8-9,16,21-22H,10-15,17H2,1-7H3 420.30283052,420.30283052 CNP0169582,CNP0326856 C29H40O2,C29H40O2 nan,nan O=C1OC(=C)C=C1CCCCCC=CCC=CCC=CCC=CCC=CCC=CCC,O=C1C=C2C(=C3C=CC4C5(C)CCC(=O)C(C)(C)C5CCC4(C)C3(C)CC2)CC1(C)C 646,646 1.0,0.9641653471999786 1.0 InChI=1S/C24H40O5/c1-13(4-7-19(26)27)15-5-6-16-20-17(9-11-23(15,16)2)24(3)10-8-14(25)12-18(24)21(28)22(20)29/h13-18,20-22,25,28-29H,4-12H2,1-3H3,(H,26,27)/t13-,14+,15-,16+,17+,18+,20+,21+,22+,23-,24-/m1/s1 CCMSLIB00005465672 Steroids and steroid derivatives [H][C@@]12[C@H](O)[C@@H](O)[C@]3([H])C[C@@H](O)CC[C@]3(C)[C@H]1CC[C@@]4(C)[C@H]2CC[C@@H]4[C@@H](CCC(O)=O)C 933 1.0 1.0 InChI=1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16+,17-,18-,19+,20+,21-,24+,25+,26-/m1/s1 CCMSLIB00006112917 Steroids and steroid derivatives C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C 1060 1.0 1.0 InChI=1S/C26H43NO5/c1-15(4-9-23(30)27-14-24(31)32)19-7-8-20-18-6-5-16-12-17(28)10-11-25(16,2)21(18)13-22(29)26(19,20)3/h15-22,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16?,17-,18+,19-,20+,21+,22+,25+,26-/m1/s1 CCMSLIB00005738117 Steroids and steroid derivatives C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CCC4[C@@]3(CC[C@H](C4)O)C)O)C 1082 1.0 1.0,0.8777434842982652,0.8762311391961609,0.7693953702373368,0.7599666628924832,0.7195203304422426,0.6756571756188735,0.6636932874489093,0.6572445414514033,0.6135483952966033,0.6049436227392307,0.603103761547744,0.5809755592148549,0.5808111435909372,0.5747629567476907,0.5733142089023299,0.5685891057123722,0.56252227974302,0.5510512417977117,0.5479376125695584,0.5324422940475477,0.5289090622548155,0.525211272433384,0.5237026078253052,0.5199097191951569,0.5196486649904812,0.5013186863160404,0.4925941950330635,0.4481670241050579,0.4456969003099099,0.4339707156492625,0.4156989100094173,0.4123854634060291,0.3741549183014408,0.369378128308532,0.3171171114781743,0.2960342752123605 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424.261359632,424.261359632,424.25757710418,424.261359632,424.261359632,424.261359632,424.261359632,424.261359632,424.261359632,424.257336872,424.261359632,424.261359632,424.2594683680899,424.261359632,424.261359632,424.261359632,424.261359632,424.261359632,424.261359632,424.261359632,424.261359632,424.261359632,424.258674264,424.261359632,424.261359632,424.261359632,424.261359632,424.261359632,424.261359632,424.261359632,424.261359632,424.261359632,424.261359632,424.261359632,424.261359632,424.261359632,424.2672328599999 CNP0395497,CNP0130951,CNP0060304,CNP0244278,CNP0135176,CNP0177974,CNP0103555,CNP0427406,CNP0227355,CNP0280569,CNP0116987,CNP0184893,CNP0305905,CNP0297397,CNP0146577,CNP0120806,CNP0143533,CNP0247396,CNP0181075,CNP0172089,CNP0108110,CNP0276089,CNP0377161,CNP0147775,CNP0161457,CNP0338048,CNP0125172,CNP0430999,CNP0187851,CNP0316481,CNP0150198,CNP0256525,CNP0184973,CNP0140455,CNP0193071,CNP0111393,CNP0347764 C27H36O4,C27H36O4,C23H32N6O2+2,C27H36O4,C27H36O4,C27H36O4,C27H36O4,C27H36O4,C27H36O4,C22H36N2O6,C27H36O4,C27H36O4,C25H34N3O3+,C27H36O4,C27H36O4,C27H36O4,C27H36O4,C27H36O4,C27H36O4,C27H36O4,C27H36O4,C27H36O4,C23H32N6O2,C27H36O4,C27H36O4,C27H36O4,C27H36O4,C27H36O4,C27H36O4,C27H36O4,C27H36O4,C27H36O4,C27H36O4,C27H36O4,C27H36O4,C27H36O4,C20H40O9 nan,nan,Carboxylic acids and derivatives,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Organooxygen compounds,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan 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753,753,753,753,753,753,753,753,753,753,753,753,753,753,753,753,753,753,753,753,753,753,753,753,753,753,753,753,753,753,753,753,753,753,753,753,753 1.0,0.9862394667295303,0.9016873748021209,0.9156345603056676,0.8753560050029147,0.837603372266738,0.8432989620974984,0.8053442182663917,0.8334474660512552,0.7795132510779185,0.8658511339865517,0.8305898059493813,0.7525969454359448,0.8070458161961337,0.7823801533157241,0.8858376059100103,0.7990363293595131,0.8402484493415113,0.7616215426050429,0.7442806497107763,0.7378589480350274,0.7365956243628788,0.7084023951528349,0.732848188145155,0.7304770050524928,0.8029404602901152,0.7442649705392578,0.7266232187138152,0.6805398854943223,0.6816189156540978,0.6884879736582484,0.6836588762639911,0.6669982405546766,0.6397997068965918,0.6700941700112137,0.7368819089547991,0.5916358997115179 1.0 InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1 CCMSLIB00003137151 Steroids and steroid derivatives C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C 935 1.0 1.0,0.9961484827169976,0.925019473889209,0.8838080747509659,0.7678340872610127,0.7603469027748501,0.6608616211823448,0.5863239384517732,0.5623214330841357 InChI=1S/C24H41NO4/c1-5-6-9-19(3)22-12-7-10-20(28-4)15-13-18(2)14-16-23(26)25-17-8-11-21(25)24(27)29-22/h14,16,18-22H,5-13,15,17H2,1-4H3,InChI=1S/C24H41NO4/c1-5-14-23-18(2)19(3)24(29-23)16-13-11-9-7-6-8-10-12-15-22(28)21(17-26)25-20(4)27/h21,26H,5-17H2,1-4H3,(H,25,27),InChI=1S/C24H41NO4/c1-10-11-21(26-6)15-22(27-7)16-23(28-8)17-24(29-9)19(3)14-18(2)12-13-20(4)25-5/h10,12,14,20-24H,1,11,13,15-17H2,2-4,6-9H3,InChI=1S/C22H38N4O3/c1-24-17(7-8-20(28)25-12-9-18(27)10-13-25)15-23-22(29)21-19(24)11-14-26(21)16-5-3-2-4-6-16/h16-19,21,27H,2-15H2,1H3,(H,23,29)/p+1,InChI=1S/C24H41NO4/c1-10-11-21(26-6)15-22(27-7)16-23(28-8)17-24(29-9)19(3)14-18(2)12-13-20(4)25-5/h10,13-14,21-24H,1,3,5,11-12,15-17H2,2,4,6-9H3,InChI=1S/C24H41NO4/c1-10-11-21(26-6)15-22(27-7)16-23(28-8)17-24(29-9)19(3)14-18(2)12-13-20(4)25-5/h10,12-14,21-24H,1,5,11,15-17H2,2-4,6-9H3,InChI=1S/C25H37N5/c1-17-7-6-8-19-24(17,4)10-9-18(2)25(19,5)12-11-23(3)13-14-30-16-28-21-20(30)22(29-23)27-15-26-21/h15-16,18-19H,1,6-14H2,2-5H3,(H,26,27,29),InChI=1S/C24H41NO4/c25-16-15-20-13-14-22(18-20)23(19-27)11-8-6-4-2-1-3-5-7-10-21(24(28)29)12-9-17-26/h5,7,18-19,21-23,26H,1-4,6,8-17,25H2,(H,28,29),InChI=1S/C25H37N5/c1-17-7-9-25-14-22(25,2)8-5-6-18(25)24(17,4)11-10-23(3)12-13-30-16-28-20-19(30)21(29-23)27-15-26-20/h15-18H,5-14H2,1-4H3,(H,26,27,29) 407.3035587920001,407.303558792,407.303558792,407.3016675280901,407.303558792,407.303558792,407.304896184,407.3035587920001,407.304896184 CNP0072654,CNP0315214,CNP0338405,CNP0087609,CNP0236684,CNP0259882,CNP0134615,CNP0387801,CNP0134616 C24H41NO4,C24H41NO4,C24H41NO4,C22H39N4O3+,C24H41NO4,C24H41NO4,C25H37N5,C24H41NO4,C25H37N5 nan,nan,Organonitrogen compounds,nan,Organooxygen compounds,nan,nan,nan,nan O=C1C=CC(C)CCC(OC)CCCC(OC(=O)C2N1CCC2)C(C)CCCC,O=C(NC(C(=O)CCCCCCCCCCC=1OC(=C(C1C)C)CCC)CO)C,[C-]#[N+]C(C)CC=C(C=C(C)C(OC)CC(OC)CC(OC)CC(OC)CC=C)C,O=C(N1CCC(O)CC1)CCC2CNC(=O)C3N(CCC3[NH+]2C)C4CCCCC4,N(=C)C(=CCC(=CC(=C)C(OC)CC(OC)CC(OC)CC(OC)CC=C)C)C,N(=C)C(=CC=C(C=C(C)C(OC)CC(OC)CC(OC)CC(OC)CC=C)C)C,N1=CN=C2NC(C)(CCN3C=NC1=C23)CCC4(C)C(C)CCC5(C(=C)CCCC54)C,O=CC(CCCCCCCC=CCC(C(=O)O)CCCO)C1C=C(CCN)CC1,N1=CN=C2NC(C)(CCN3C=NC1=C23)CCC4(C)C(C)CCC56CC6(C)CCCC45 690,690,690,690,690,690,690,690,690 1.0,0.9883199395705413,0.975191417737422,0.9229762282606425,0.8943199888671182,0.8904838864362491,0.8138864460023983,0.8937867652785179,0.7658323894520096 1.0,1.0,1.0 InChI=1S/C24H38O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-18,20,22,25,27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,20+,22+,23+,24-/m1/s1,InChI=1S/C24H38O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-18,20,22,25,27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,20+,22+,23+,24-/m1/s1,InChI=1S/C24H38O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-18,20,22,25,27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,20+,22+,23+,24-/m1/s1 ,, CCMSLIB00005738651,CCMSLIB00005738651,CCMSLIB00005738651 ,, Steroids and steroid derivatives,Steroids and steroid derivatives,Steroids and steroid derivatives 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388.261359632,388.25946836809,388.25946836809,388.261359632,388.25946836809,388.261359632,388.261359632,388.261359632,388.261359632,388.261359632,388.261359632,388.261359632,388.261359632,388.261359632,388.261359632,388.258674264,388.261359632,388.261359632,388.261359632,388.261359632,388.261359632,388.261359632,388.261359632,388.261359632,388.261359632,388.261359632,388.261359632,388.261359632,388.261359632,388.261359632,388.261359632,388.261359632,388.261359632,388.261359632,388.261359632,388.261359632,388.261359632,388.261359632,388.261359632,388.261359632,388.261359632,388.261359632,388.261359632,388.261359632,388.261359632,388.261359632,388.261359632,388.261359632,388.261359632,388.261359632,388.261359632,388.261359632,388.261359632,388.261359632,388.261359632,388.261359632,388.261359632,388.261359632,388.261359632,388.261359632,388.261359632,388.261359632,388.261359632,388.261359632,388.261359632,388.261359632,388.261359632,388.261359632,388.261359632,388.261359632,388.261359632,388.26245679182,388.261359632,388.261359632,388.261359632 CNP0172000,CNP0345313,CNP0056322,CNP0357708,CNP0036894,CNP0354661,CNP0338071,CNP0130505,CNP0238246,CNP0238421,CNP0320908,CNP0113947,CNP0287370,CNP0071504,CNP0227085,CNP0004191,CNP0212431,CNP0248566,CNP0236354,CNP0166893,CNP0345957,CNP0018151,CNP0288073,CNP0120232,CNP0227567,CNP0353512,CNP0322597,CNP0091100,CNP0435081,CNP0434134,CNP0324636,CNP0269230,CNP0318229,CNP0267081,CNP0226058,CNP0174377,CNP0151925,CNP0129553,CNP0153806,CNP0292756,CNP0157680,CNP0175427,CNP0331531,CNP0281108,CNP0226815,CNP0226457,CNP0299330,CNP0200058,CNP0116140,CNP0413501,CNP0235833,CNP0370008,CNP0321031,CNP0354416,CNP0329435,CNP0322330,CNP0126158,CNP0074627,CNP0090943,CNP0242036,CNP0148661,CNP0318728,CNP0295996,CNP0158796,CNP0200491,CNP0326013,CNP0159665,CNP0285785,CNP0144861,CNP0333331,CNP0232355,CNP0090066,CNP0407146,CNP0306710,CNP0196971 C24H36O4,C22H34N3O3+,C22H34N3O3+,C24H36O4,C22H34N3O3+,C24H36O4,C24H36O4,C24H36O4,C24H36O4,C24H36O4,C24H36O4,C24H36O4,C24H36O4,C24H36O4,C24H36O4,C20H32N6O2,C24H36O4,C24H36O4,C24H36O4,C24H36O4,C24H36O4,C24H36O4,C24H36O4,C24H36O4,C24H36O4,C24H36O4,C24H36O4,C24H36O4,C24H36O4,C24H36O4,C24H36O4,C24H36O4,C24H36O4,C24H36O4,C24H36O4,C24H36O4,C24H36O4,C24H36O4,C24H36O4,C24H36O4,C24H36O4,C24H36O4,C24H36O4,C24H36O4,C24H36O4,C24H36O4,C24H36O4,C24H36O4,C24H36O4,C24H36O4,C24H36O4,C24H36O4,C24H36O4,C24H36O4,C24H36O4,C24H36O4,C24H36O4,C24H36O4,C24H36O4,C24H36O4,C24H36O4,C24H36O4,C24H36O4,C24H36O4,C24H36O4,C24H36O4,C24H36O4,C24H36O4,C24H36O4,C24H36O4,C24H36O4,C24H36O4-2,C24H36O4,C24H36O4,C24H36O4 nan,nan,nan,nan,Lupin alkaloids,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,Prenol lipids,nan,nan,nan,nan,nan,Dioxanes,nan,nan 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1.0 InChI=1S/C24H40O6/c1-12(4-7-21(29)30)14-5-6-15-22-16(10-20(28)24(14,15)3)23(2)11-19(27)17(25)8-13(23)9-18(22)26/h12-20,22,25-28H,4-11H2,1-3H3,(H,29,30)/t12-,13+,14-,15+,16+,17+,18-,19+,20+,22+,23+,24-/m1/s1 CCMSLIB00005465008 Steroids and steroid derivatives [H][C@@]1([C@H](O)C[C@H]2[C@]3(C)C[C@H](O)[C@@H](O)C2)[C@@H]3C[C@H](O)[C@@]4(C)[C@H]1CC[C@@H]4[C@@H](CCC(O)=O)C 863 1.0 1.0,0.8891585177116417,0.8480987480839796,0.6547562177109671,0.5435977519170019,0.5080345688224109,0.503975955775782,0.4796439019827951,0.4404589681179497,0.3978325588626051,0.3863249334992749,0.369584296777241,0.3463408453057654,0.3262775315869236,0.3159491603007364,0.30415843094095 InChI=1S/C19H32N2O4/c1-5-7-14(2)8-6-9-15(3)12-18(24)19(25)20-11-10-17(23)13-21-16(4)22/h6-8,12,17-18,23-24H,5,9-11,13H2,1-4H3,(H,20,25)(H,21,22),InChI=1S/C19H32N2O4/c1-18(2,3)25-17(23)21-11-6-8-15(21)16(22)20-12-10-19(24)9-5-4-7-14(19)13-20/h14-15,24H,4-13H2,1-3H3,InChI=1S/C19H32N2O4/c22-9-3-4-12-10-15-13-5-1-7-20-8-2-6-14(17(13)20)18(19(24)25)21(15)16(23)11-12/h12-15,17-19,22,24-25H,1-11H2,InChI=1S/C19H32N2O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15(22)16-17(23)20-19(25)21(2)18(16)24/h24H,3-14H2,1-2H3,(H,20,23,25),InChI=1S/C24H32O2/c1-23-13-11-17(25)15-16(23)7-8-19-20-9-10-22(26-18-5-3-4-6-18)24(20,2)14-12-21(19)23/h5,11,13,15,19-22H,3-4,6-10,12,14H2,1-2H3,InChI=1S/C24H32O2/c1-18(2)22-15-13-19(3)9-8-10-20(4)17-23(22)26-24(25)16-14-21-11-6-5-7-12-21/h5-7,9,11-12,14,16-18,22-23H,8,10,13,15H2,1-4H3,InChI=1S/C24H32O2/c1-17-20-15-16-24(22(20)26-3,23(17,2)19-11-7-8-12-19)21(25)14-13-18-9-5-4-6-10-18/h4-6,9-10,19-20,22H,1,7-8,11-16H2,2-3H3,InChI=1S/C24H32O2/c1-17(2)20-14-16-24(4)15-8-9-18(3)22(24)23(20)26-21(25)13-12-19-10-6-5-7-11-19/h5-7,9-13,17,20,22-23H,8,14-16H2,1-4H3,InChI=1S/C22H29N3O/c1-5-22-13-23-11-21(4,20(22)26)12-24(14-22)19(23)18-15(3)25(6-2)17-10-8-7-9-16(17)18/h7-10,19H,5-6,11-14H2,1-4H3/p+1,InChI=1S/C22H29N3O/c1-5-10-22-13-24-11-21(3,20(22)26)12-25(14-22)19(24)18-15(2)23(4)17-9-7-6-8-16(17)18/h6-9,19H,5,10-14H2,1-4H3/p+1,InChI=1S/C22H29N3O/c1-5-21-11-24-13-22(6-2,20(21)26)14-25(12-21)19(24)18-15(3)23(4)17-10-8-7-9-16(17)18/h7-10,19H,5-6,11-14H2,1-4H3/p+1,InChI=1S/C22H29N3O/c1-4-21-12-24-14-22(5-2,20(21)26)15-25(13-21)19(24)17-11-23(6-3)18-10-8-7-9-16(17)18/h7-11,19H,4-6,12-15H2,1-3H3/p+1,InChI=1S/C24H32O2/c25-23-18-22(19-24(26)20-23)17-11-8-6-4-2-1-3-5-7-10-14-21-15-12-9-13-16-21/h3,5,9,12-13,15-16,18-20,25-26H,1-2,4,6-8,10-11,14,17H2,InChI=1S/C20H28N6/c1-24(17-11-5-2-6-12-17)18-21-19(25-13-7-3-8-14-25)23-20(22-18)26-15-9-4-10-16-26/h2,5-6,11-12H,3-4,7-10,13-16H2,1H3,InChI=1S/C24H32O2/c25-23(19-22-16-12-18-24(26)20-22)17-11-6-4-2-1-3-5-8-13-21-14-9-7-10-15-21/h7,9-10,12,14-16,18,20,26H,1-6,8,11,13,17,19H2,InChI=1S/C20H28N6/c1-15-11-17(3)25(21-15)13-24(14-26-18(4)12-16(2)22-26)20-9-7-19(8-10-20)23(5)6/h7-12H,13-14H2,1-6H3 352.236207504,352.236207504,352.23620750399994,352.236207504,352.240230264,352.240230264,352.240230264,352.240230264,352.23833900009004,352.23833900009004,352.23833900009,352.23833900009,352.240230264,352.237544896,352.240230264,352.237544896 CNP0210325,CNP0381212,CNP0291235,CNP0236169,CNP0181548,CNP0329653,CNP0149448,CNP0114392,CNP0023937,CNP0292105,CNP0035009,CNP0217966,CNP0316257,CNP0262099,CNP0186587,CNP0068500 C19H32N2O4,C19H32N2O4,C19H32N2O4,C19H32N2O4,C24H32O2,C24H32O2,C24H32O2,C24H32O2,C22H30N3O+,C22H30N3O+,C22H30N3O+,C22H30N3O+,C24H32O2,C20H28N6,C24H32O2,C20H28N6 nan,nan,nan,nan,nan,nan,nan,nan,Indoles and derivatives,nan,nan,nan,nan,nan,nan,nan O=C(NCC(O)CCNC(=O)C(O)C=C(C)CC=CC(=CCC)C)C,O=C(OC(C)(C)C)N1CCCC1C(=O)N2CCC3(O)CCCCC3C2,O=C1N2C(CC(C1)CCCO)C3CCCN4CCCC(C2C(O)O)C43,O=C1NC(=O)N(C(O)=C1C(=O)CCCCCCCCCCCCC)C,O=C1C=CC2(C(=C1)CCC3C2CCC4(C)C(OC5=CCCC5)CCC34)C,O=C(OC1C=C(C)CCC=C(C)CCC1C(C)C)C=CC=2C=CC=CC2,O=C(CCC=1C=CC=CC1)C23CCC(C(=C)C2(C)C4CCCC4)C3OC,O=C(OC1C2C(=CCCC2(C)CCC1C(C)C)C)C=CC=3C=CC=CC3,O=C1C2(C)CN3CC1(CC)C[NH+](C2)C3C=4C=5C=CC=CC5N(C4C)CC,O=C1C2(C)CN3CC1(CCC)C[NH+](C2)C3C=4C=5C=CC=CC5N(C4C)C,O=C1C2(CN3CC1(CC)C[NH+](C2)C3C=4C=5C=CC=CC5N(C4C)C)CC,O=C1C2(CN3CC1(CC)C[NH+](C2)C3C4=CN(C=5C=CC=CC54)CC)CC,OC=1C=C(O)C=C(C1)CCCCCCCC=CCCCC=2C=CC=CC2,N=1C(=NC(=NC1N2CCCCC2)N3CCCCC3)N(C=4C=CC=CC4)C,O=C(CC=1C=CC=C(O)C1)CCCCCCCCCCC=2C=CC=CC2,N1=C(C=C(N1CN(C2=CC=C(C=C2)N(C)C)CN3N=C(C=C3C)C)C)C 869,869,869,869,869,869,869,869,869,869,869,869,869,869,869,869 1.0,0.9538954218317645,0.9348683322578657,0.8025094655605017,0.8426795212875734,0.7977557081702473,0.7747589279716044,0.7963083899762837,0.6837081223408531,0.6615218351836172,0.6549884991430672,0.6453820000312659,0.6608250046897034,0.6159481964646937,0.6355626362780005,0.5991800659182361 1.0,0.9158077015736577,0.7963448326861163,0.7934261805042923 InChI=1S/C31H42O2/c1-23(13-9-10-14-24(2)17-12-18-26(4)28(6)32)15-11-16-25(3)19-20-30-27(5)21-29(33)22-31(30,7)8/h9-20,29,33H,21-22H2,1-8H3,InChI=1S/C26H42N2O4/c1-16(24(31)27-15-18-8-7-13-32-18)19-9-11-26(6)12-10-20(17(2)22(26)23(19)30)28-21(29)14-25(3,4)5/h7-8,13,16-17,19-20,22-23,30H,9-12,14-15H2,1-6H3,(H,27,31)(H,28,29),InChI=1S/C31H42O2/c1-24(14-9-10-15-25(2)18-12-19-28(5)30(32)33-8)16-11-17-26(3)21-22-29-27(4)20-13-23-31(29,6)7/h9-12,14-19,21-22H,13,20,23H2,1-8H3,InChI=1S/C31H42O2/c1-25(2)15-11-18-28(5)20-13-22-29(6)21-12-19-26(3)16-9-10-17-27(4)23-14-24-30(7)31(32)33-8/h9-10,12-17,19-24H,11,18H2,1-8H3 446.318480584,446.314457824,446.318480584,446.318480584 CNP0407150,CNP0197126,CNP0421290,CNP0281297 C31H42O2,C26H42N2O4,C31H42O2,C31H42O2 nan,Prenol lipids,nan,nan O=C(C(=CC=CC(=CC=CC=C(C=CC=C(C=CC1=C(C)CC(O)CC1(C)C)C)C)C)C)C,O=C(NC1CCC2(C)CCC(C(O)C2C1C)C(C(=O)NCC=3OC=CC3)C)CC(C)(C)C,O=C(OC)C(=CC=CC(=CC=CC=C(C=CC=C(C=CC1=C(C)CCCC1(C)C)C)C)C)C,O=C(OC)C(=CC=CC(=CC=CC=C(C=CC=C(C=CC=C(C)CCC=C(C)C)C)C)C)C 837,837,837,837 0.9853229610914479,1.0,0.8845383987584253,0.8766125476238499 1.0,0.9379038363759606,0.6973207625617095,0.6827049593027615,0.5886527575181028 InChI=1S/C26H41NO5/c1-14(2)7-20-24-17(5)16(4)10-19-9-15(3)8-18(13-28)11-21(29)22(32-6)12-23(30)26(19,24)25(31)27-20/h9-10,14,17-22,24,28-29H,7-8,11-13H2,1-6H3,(H,27,31),InChI=1S/C26H41NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-20,24,28H,4-14H2,1-3H3,(H,27,30)(H,31,32),InChI=1S/C26H41NO5/c1-4-6-7-8-9-10-13-16-22-23(31-22)17-14-11-12-15-20(28)18-24(29)27-21-19-26(3,5-2)32-25(21)30/h11-12,14-15,19-20,22-23,28H,4-10,13,16-18H2,1-3H3,(H,27,29),InChI=1S/C27H35N5O/c1-3-19(4-2)25-15-26(31-27(30-25)20-7-10-28-11-8-20)24-18-32-12-9-21(24)14-22(32)16-29-17-23-6-5-13-33-23/h5-8,10-11,13,15,19,21-22,24,29H,3-4,9,12,14,16-18H2,1-2H3/p+2,InChI=1S/C26H41NO5/c1-7-27-13-24(3)9-8-20(30-5)26-16-10-15-18(29-4)12-25(31-6,17(23(26)27)11-19(24)26)21(16)22(15)32-14(2)28/h15-23H,7-13H2,1-6H3 447.298473412,447.298473412,447.298473412,447.29871364418,447.298473412 CNP0430103,CNP0154397,CNP0396608,CNP0048308,CNP0228129 C26H41NO5,C26H41NO5,C26H41NO5,C27H37N5O+2,C26H41NO5 nan,nan,Carboxylic acids and derivatives,nan,nan O=C1NC(CC(C)C)C2C(C(=CC3C=C(C)CC(CO)CC(O)C(OC)CC(=O)C132)C)C,O=C(O)CNC(=O)CCC(C)C1CCC2C3C(=O)CC4CC(O)CCC4(C)C3CCC12C,O=C1OC(C=C1NC(=O)CC(O)C=CC=CCC2OC2CCCCCCCCC)(C)CC,N=1C=CC(=CC1)C=2N=C(C=C(N2)C3C[NH+]4CCC3CC4C[NH2+]CC=5OC=CC5)C(CC)CC,O=C(OC1C2CC3C1C(OC)(CC2OC)C4CC5C6(C)CN(CC)C4C35C(OC)CC6)C 866,866,866,866,866 0.5680172294261444,1.0,0.4800379501307642,0.4547533081043433,0.4435439614523086 1.0 InChI=1S/C26H43NO5/c1-15(4-9-23(30)27-14-24(31)32)19-7-8-20-18-6-5-16-12-17(28)10-11-25(16,2)21(18)13-22(29)26(19,20)3/h15-22,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16-,17-,18+,19-,20+,21+,22+,25+,26-/m1/s1 CCMSLIB00000221447 Steroids and steroid derivatives C(C2([H])3)CC([H])(C1)C(C)(C(CC([H])(O)C(C(C([H])(C)CCC(=O)NCC(O)=O)([H])4)(C)C(CC4)3[H])([H])2)CCC1([H])O 1004 1.0 1.0,0.994529650462451,0.9944016646155076,0.9718456852400176,0.9533744828368582,0.9508299908707638,0.9440082921907312,0.9376633410317724,0.911321674309097,0.9112171564631236,0.9086082495148726,0.906294395069032,0.902379235299126,0.899982778032754,0.8962479536469249,0.8932105437548017,0.8893123456628957,0.8808243481375223,0.8662790221292972,0.8662721076565538,0.8648337724333205,0.8554855986313857,0.8380359571824262,0.8335607474465718,0.8286683356696779,0.8279402032522568,0.8264749618681924,0.8242110085805586,0.8241745902799976,0.8064353162806764,0.8018926807401588,0.7980244580090399,0.7949328628870103,0.7915604035886771,0.7830259366665517,0.7814940896855865,0.7552548553096653,0.72888896537175,0.6992402159937223,0.6983200569731138,0.6982604375647025,0.6918317749912403,0.6764751829779044,0.669856720577637,0.57620639688752,0.5603340279059392,0.5482430279882482,0.5248782657609212,0.5240062860679263,0.5238540778212979,0.5191177728737972,0.5178739347321698,0.5178739347321698,0.517328819113181,0.5168874941009819,0.5153958247223772,0.5147923858327041,0.5142204853681239,0.5125150567903652,0.5123995921234774,0.5122033412304822,0.5100828033795226,0.4976944190208754,0.4976944190208754,0.4891550773411209,0.4873805630153847,0.4818297857503705,0.4772892042298413,0.476643267347935,0.4710833608221466,0.4692229790345441,0.469074539979152,0.4677804578481714,0.4646661575792137,0.4635297539027819,0.4566429779294622,0.4552232036902046,0.4392256166031368,0.4258915613151834,0.4224288672123207,0.4124627342717584,0.4106881970524296,0.3940254270270559,0.3895331150557505,0.3888571231551699,0.3825676434124711,0.358141601755031,0.326860892644593,0.3242135831686464,0.3226083495050127,0.3226083495050127,0.3226083495050127,0.3226083495050127,0.3200454987847305,0.3200454987847305,0.3054773265711762,0.3054773265711762,0.2903316215093868,0.2903316215093868,0.2842936312220058,0.2732694726499468,0.2732694726499468 InChI=1S/C24H38O4/c1-17(2)22(25)14-12-19(4)9-6-8-18(3)10-7-11-21-13-15-23(28-16-21)20(5)24(26)27/h9-10,21-23,25H,1,5-8,11-16H2,2-4H3,(H,26,27),InChI=1S/C24H38O4/c1-6-7-8-12-19(4)24-22(26)15-14-18(3)21(25)13-10-9-11-17(2)20(5)16-23(27)28-24/h8,10,12-15,18-22,24-26H,2,6-7,9,11,16H2,1,3-5H3,InChI=1S/C24H38O4/c1-6-7-8-12-19(4)24(27)22-15-14-18(3)21(25)13-10-9-11-17(2)20(5)16-23(26)28-22/h8,10,12-15,18-22,24-25,27H,2,6-7,9,11,16H2,1,3-5H3,InChI=1S/C20H42O5Si/c1-12-15(25-26(10,11)19(6,7)8)20(9,23)16(21)14(2)13-24-17(22)18(3,4)5/h14-16,21,23H,12-13H2,1-11H3,InChI=1S/C24H38O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h5-6,14-21,25-26H,4,7-13H2,1-3H3,(H,27,28),InChI=1S/C24H38O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h6,14-16,18-21,25-26H,4-5,7-13H2,1-3H3,(H,27,28),InChI=1S/C24H38O4/c1-17(2)8-6-10-19(4)22(25)14-12-18(3)9-7-11-21-13-15-23(28-16-21)20(5)24(26)27/h8-9,21-23,25H,4-7,10-16H2,1-3H3,(H,26,27),InChI=1S/C24H38O4/c1-15(9-7-11-16(2)23(26)27)10-8-13-24(6)14-12-20-19(5)21(25)17(3)18(4)22(20)28-24/h15-16,25H,7-14H2,1-6H3,(H,26,27),InChI=1S/C24H38O4/c1-17(2)8-6-9-18(3)10-7-11-19(4)22(25)14-12-21-13-15-23(28-16-21)20(5)24(26)27/h8,10,21-23,25H,4-7,9,11-16H2,1-3H3,(H,26,27),InChI=1S/C24H38O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h13-14,16-20,22,25-26H,4-12H2,1-3H3,(H,27,28),InChI=1S/C24H38O4/c1-15-7-8-20-18(13-15)14-16(2)19(23(20,4)5)9-11-24(6)12-10-21(27-28-24)17(3)22(25)26/h17-21H,1-2,7-14H2,3-6H3,(H,25,26),InChI=1S/C24H38O4/c1-15-7-8-20-18(13-15)14-16(2)19(23(20,4)5)9-11-24(6)12-10-21(27-28-24)17(3)22(25)26/h13,17-18,20-21H,7-12,14H2,1-6H3,(H,25,26),InChI=1S/C24H38O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h12,14,16-20,22,25-26H,4-11,13H2,1-3H3,(H,27,28),InChI=1S/C24H38O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-19,22,25H,4-13H2,1-3H3,(H,27,28),InChI=1S/C24H38O4/c25-24(26)16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-21-17-18-22-23(19-21)28-20-27-22/h17-19H,1-16,20H2,(H,25,26),InChI=1S/C24H38O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-20,25H,4-13H2,1-3H3,(H,27,28),InChI=1S/C24H38O4/c1-15(2)20(25)28-14-17-13-24-11-8-18-22(3,19(24)7-6-16(17)12-24)9-5-10-23(18,4)21(26)27/h15-19H,5-14H2,1-4H3,(H,26,27),InChI=1S/C24H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-18-21(25)19-22(26)23(20)24(27)28/h7-8,18-19,25-26H,2-6,9-17H2,1H3,(H,27,28),InChI=1S/C24H38O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-15,17-20,22,26H,4-13H2,1-3H3,(H,27,28),InChI=1S/C24H38O4/c1-20(17-23(2)19-24(3,28-27-23)18-22(25)26)13-9-6-4-5-7-10-14-21-15-11-8-12-16-21/h8,11-12,15-16,20H,4-7,9-10,13-14,17-19H2,1-3H3,(H,25,26),InChI=1S/C24H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(25)23-21(26)18-19-22(27)24(23)28/h9-12,22,26-27H,2-8,13-19H2,1H3,InChI=1S/C24H38O4/c1-23(27,19-24(2)21(25)18-22(26)28-24)17-13-8-6-4-3-5-7-10-14-20-15-11-9-12-16-20/h9,11-12,15-16,21,25,27H,3-8,10,13-14,17-19H2,1-2H3,InChI=1S/C24H38O4/c1-22(2)17-8-6-14-15-7-5-13-12-28-21(27)20(13)24(15,4)19(26)11-16(14)23(17,3)10-9-18(22)25/h5,14-21,25-27H,6-12H2,1-4H3,InChI=1S/C24H38O4/c1-4-5-11-17-21(25)18-13-10-8-6-7-9-12-15-20-16-14-19-22(27-2)23(20)24(26)28-3/h13-14,16,18-19,21,25H,4-12,15,17H2,1-3H3,InChI=1S/C24H38O4/c1-17(13-16-28-22(27)12-11-21(25)26)7-9-19-18(2)8-10-20-23(3,4)14-6-15-24(19,20)5/h13,19-20H,2,6-12,14-16H2,1,3-5H3,(H,25,26),InChI=1S/C24H38O4/c1-7-8-20(26)28-24(6)12-11-18(25)16(5)13-19-21-15(4)9-10-17(14(2)3)22(21)23(24)27-19/h14,17-19,21-23,25H,4-5,7-13H2,1-3,6H3,InChI=1S/C24H38O4/c1-16(2)22(27)28-15-18(14-21(25)26)9-10-19-17(3)8-11-20-23(4,5)12-7-13-24(19,20)6/h14,16,19-20H,3,7-13,15H2,1-2,4-6H3,(H,25,26),InChI=1S/C24H38O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-18-22(26)19-23(27-3)24(21)28-20(2)25/h9-10,18-19,26H,4-8,11-17H2,1-3H3,InChI=1S/C24H38O4/c1-6-7-10-17(2)15-18(3)16-22(26)23-12-9-8-11-19(4)21(25)14-13-20(5)24(27)28-23/h7,9-10,12,15,18-20,22-23,26H,6,8,11,13-14,16H2,1-5H3,InChI=1S/C24H38O4/c1-16(2)22(27)28-15-12-17(3)8-10-19-18(21(25)26)9-11-20-23(4,5)13-7-14-24(19,20)6/h9,12,16,19-20H,7-8,10-11,13-15H2,1-6H3,(H,25,26),InChI=1S/C24H38O4/c1-14(25)24-20(27-21(2,3)28-24)13-19-17-7-6-15-12-16(26)8-10-22(15,4)18(17)9-11-23(19,24)5/h15-20,26H,6-13H2,1-5H3,InChI=1S/C24H38O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-18-22(26)19-23(27-3)24(21)28-20(2)25/h7-8,18-19,26H,4-6,9-17H2,1-3H3,InChI=1S/C24H38O4/c1-6-28-23(5)14-24-13-17(23)8-9-18(24)22(4)11-7-10-21(3,15-27-16(2)25)19(22)12-20(24)26/h8-9,17-20,26H,6-7,10-15H2,1-5H3,InChI=1S/C24H38O4/c1-16(2)10-8-11-17(3)12-9-13-18(4)14-15-20-19(5)21(25)23(27-6)24(28-7)22(20)26/h10,12,14,19-20,22,26H,8-9,11,13,15H2,1-7H3,InChI=1S/C24H38O4/c1-7-9-20(26)28-24(6)11-8-10-15(4)12-19-21-16(5)18(25)13-17(14(2)3)22(21)23(24)27-19/h10,14,17-19,21-23,25H,5,7-9,11-13H2,1-4,6H3,InChI=1S/C24H38O4/c1-6-2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C24H38O4,C24H38O4,C24H38O4,C20H42O5Si,C24H38O4,C24H38O4,C24H38O4,C24H38O4,C24H38O4,C24H38O4,C24H38O4,C24H38O4,C24H38O4,C24H38O4,C24H38O4,C24H38O4,C24H38O4,C24H38O4,C24H38O4,C24H38O4,C24H38O4,C24H38O4,C24H38O4,C24H38O4,C24H38O4,C24H38O4,C24H38O4,C24H38O4,C24H38O4,C24H38O4,C24H38O4,C24H38O4,C24H38O4,C24H38O4,C24H38O4,C24H38O4,C24H38O4,C24H38O4,C24H38O4,C24H38O4,C24H38O4,C24H38O4,C24H38O4,C24H38O4,C24H38O4,C24H38O4,C24H38O4,C24H38O4,C24H38O4,C24H38O4,C24H38O4,C24H38O4,C24H38O4,C24H38O4,C24H38O4,C24H38O4,C24H38O4,C24H38O4,C24H38O4,C24H38O4,C24H38O4,C24H38O4,C24H38O4,C24H38O4,C24H38O4,C24H38O4,C20H34N6O2,C20H34N6O2,C24H38O4,C24H38O4,C24H38O4,C24H38O4,C24H38O4,C24H38O4,C24H38O4,C24H38O4,C24H38O4,C24H38O4,C24H38O4,C24H38O4,C24H38O4,C24H38O4,C24H38O4,C24H38O4,C24H38O4,C24H38O4,C24H38O4,C24H38O4,C24H38O4,C24H38O4,C24H38O4,C24H38O4,C24H38O4,C24H38O4,C24H38O4,C24H38O4,C24H38O4,C24H38O4,C24H38O4,C24H38O4,C24H38O4,C24H38O4 nan,nan,Macrolides and analogues,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Benzene and substituted derivatives,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Cinnamic acids and derivatives,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,Benzene and substituted derivatives,nan,nan,nan,nan,nan,nan,nan,nan 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InChI=1S/C24H36N4O2/c1-27-20(12-13-22(29)25-16-18-8-4-2-5-9-18)17-26-24(30)23-21(27)14-15-28(23)19-10-6-3-7-11-19/h2,4-5,8-9,19-21,23H,3,6-7,10-17H2,1H3,(H,25,29)(H,26,30)/p+1,InChI=1S/C26H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(30)27-22-25(29)23-18-20-24(28)21-19-23/h6-7,9-10,18-21,28H,2-5,8,11-17,22H2,1H3,(H,27,30),InChI=1S/C26H39NO3/c1-15-10-20-16(2)6-7-22-25(21(20)11-15)26(22,24(27)14-28)18-5-3-4-17(12-18)23-13-19(29)8-9-30-23/h8-9,14-15,17-25,29H,2-7,10-13,27H2,1H3,InChI=1S/C26H39NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-26(29)27-22-23-19-20-24(28)25(21-23)30-2/h4-5,7-8,10-11,19-21,28H,3,6,9,12-18,22H2,1-2H3,(H,27,29),InChI=1S/C26H39NO3/c1-17(2)14-20(5)26(29)21(6)15-19(4)11-9-10-18(3)12-13-23-22(7)24(28)16-25(27-23)30-8/h9,11-12,14-17,21,26,29H,10,13H2,1-8H3,(H,27,28),InChI=1S/C26H39NO3/c1-19-8-11-23-25(2,13-7-14-26(23,3)24(28)29-4)21(19)10-9-20-12-17-30-22(20)18-27-15-5-6-16-27/h12,17,21,23H,1,5-11,13-16,18H2,2-4H3,InChI=1S/C26H39NO3/c1-16(2)8-7-9-17(3)18-12-13-24(4)14-21-22-19(10-11-20(18)24)23(28)27-26(22,30-6)15-25(21,5)29/h7-10,17-18,20-22,29H,11-15H2,1-6H3,(H,27,28),InChI=1S/C26H39NO3/c1-8-14(3)19-17(6)13-18-12-10-11-16(5)20(18)21(19)24(28)22-25(29)23(15(4)9-2)27(7)26(22)30/h8,13,15-16,18-21,23,28H,9-12H2,1-7H3,InChI=1S/C26H39NO3/c1-22(2)20-27-26(28)16-14-12-10-8-6-4-3-5-7-9-11-13-15-23-17-18-24-25(19-23)30-21-29-24/h10,12,14,16-19,22H,3-9,11,13,15,20-21H2,1-2H3,(H,27,28),InChI=1S/C26H39NO3/c1-17(2)12-15-27-22-16-23(28)25(30)21(24(22)29)10-9-18(3)11-14-26(6)13-7-8-19(4)20(26)5/h9,16-17,19,27,30H,5,7-8,10-15H2,1-4,6H3,InChI=1S/C26H39NO3/c1-17(2)12-15-27-22-16-23(28)25(30)21(24(22)29)10-9-18(3)11-14-26(6)13-7-8-19(4)20(26)5/h8-9,16-17,20,27,30H,7,10-15H2,1-6H3,InChI=1S/C29H37N2/c1-9-30-24-16-14-20(3)18-22(24)28(5,6)26(30)12-11-13-27-29(7,8)23-19-21(4)15-17-25(23)31(27)10-2/h11-19H,9-10H2,1-8H3/q+1,InChI=1S/C26H39NO3/c1-16(2)11-13-27-20-14-21(28)24(30)19(23(20)29)15-26(6)18(4)10-12-25(5)17(3)8-7-9-22(25)26/h14,16,18,22,27,30H,3,7-13,15H2,1-2,4-6H3,InChI=1S/C26H39NO3/c1-7-16(2)15-27-20-13-21(28)24(30)19(23(20)29)14-26(6)18(4)11-12-25(5)17(3)9-8-10-22(25)26/h13,16,18,22,27,30H,3,7-12,14-15H2,1-2,4-6H3,InChI=1S/C26H39NO3/c1-6-7-8-14-27-20-15-21(28)24(30)19(23(20)29)16-26(5)18(3)12-13-25(4)17(2)10-9-11-22(25)26/h15,18,22,27,30H,2,6-14,16H2,1,3-5H3,InChI=1S/C26H39NO3/c1-16(2)11-13-27-20-14-21(28)24(30)19(23(20)29)15-26(6)18(4)10-12-25(5)17(3)8-7-9-22(25)26/h8,14,16,18,22,27,30H,7,9-13,15H2,1-6H3,InChI=1S/C26H39NO3/c1-7-16(2)15-27-20-13-21(28)24(30)19(23(20)29)14-26(6)18(4)11-12-25(5)17(3)9-8-10-22(25)26/h9,13,16,18,22,27,30H,7-8,10-12,14-15H2,1-6H3,InChI=1S/C26H39NO3/c1-6-7-8-14-27-20-15-21(28)24(30)19(23(20)29)16-26(5)18(3)12-13-25(4)17(2)10-9-11-22(25)26/h10,15,18,22,27,30H,6-9,11-14,16H2,1-5H3,InChI=1S/C26H39NO3/c1-7-16(2)15-27-21-13-22(28)24(30)18(23(21)29)14-26(6)17(3)10-11-19-20(26)9-8-12-25(19,4)5/h11,13,16-17,20,27,30H,7-10,12,14-15H2,1-6H3,InChI=1S/C26H39NO3/c1-16(2)11-13-27-21-14-22(28)24(30)18(23(21)29)15-26(6)17(3)9-10-19-20(26)8-7-12-25(19,4)5/h10,14,16-17,20,27,30H,7-9,11-13,15H2,1-6H3,InChI=1S/C24H36N4O2/c1-26-11-9-20(10-12-26)27-14-17-13-19(16-27)23-21(7-8-22(29)28(23)15-17)25-24(30)18-5-3-2-4-6-18/h7-8,17-20H,2-6,9-16H2,1H3,(H,25,30)/p+1,InChI=1S/C26H39NO3/c1-7-9-12-30-26(6)15-21(25(29)27-26)24(28)23-20(17(4)8-2)11-10-19-14-16(3)13-18(5)22(19)23/h8,10-11,15-16,18-20,22-23H,7,9,12-14H2,1-6H3,(H,27,29),InChI=1S/C26H39NO3/c1-8-17(5)21-18(6)13-25(7)12-16(4)9-10-20(25)22(21)23(28)19-14-26(30,11-15(2)3)27-24(19)29/h8,13-16,20-22,30H,9-12H2,1-7H3,(H,27,29),InChI=1S/C24H36N4O2/c1-26-11-9-20(10-12-26)27-14-17-13-19(16-27)22-8-7-21(24(30)28(22)15-17)25-23(29)18-5-3-2-4-6-18/h7-8,17-20H,2-6,9-16H2,1H3,(H,25,29)/p+1 413.29110284409,413.292994108,413.292994108,413.292994108,413.292994108,413.292994108,413.292994108,413.292994108,413.292994108,413.292994108,413.292994108,413.29512560409,413.292994108,413.292994108,413.292994108,413.292994108,413.292994108,413.292994108,413.292994108,413.292994108,413.29110284409,413.292994108,413.292994108,413.29110284409 CNP0134513,CNP0187085,CNP0096513,CNP0159693,CNP0320618,CNP0238468,CNP0142548,CNP0367819,CNP0200260,CNP0157567,CNP0238395,CNP0033015,CNP0169672,CNP0252306,CNP0395867,CNP0116312,CNP0130451,CNP0435375,CNP0143584,CNP0404961,CNP0023242,CNP0079686,CNP0233006,CNP0245983 C24H37N4O2+,C26H39NO3,C26H39NO3,C26H39NO3,C26H39NO3,C26H39NO3,C26H39NO3,C26H39NO3,C26H39NO3,C26H39NO3,C26H39NO3,C29H37N2+,C26H39NO3,C26H39NO3,C26H39NO3,C26H39NO3,C26H39NO3,C26H39NO3,C26H39NO3,C26H39NO3,C24H37N4O2+,C26H39NO3,C26H39NO3,C24H37N4O2+ nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan O=C(NCC=1C=CC=CC1)CCC2CNC(=O)C3N(CCC3[NH+]2C)C4CCCCC4,O=C(NCC(=O)C1=CC=C(O)C=C1)CCCCCCCC=CCC=CCCCCC,O=CC(N)C1(C2CCCC(C2)C3OC=CC(O)C3)C4CCC(=C)C5CC(C)CC5C41,OC(=NCC1=CC=C(O)C(OC)=C1)CCCCCCCC=CCC=CCC=CCC,OC=1C=C(N=C(C1C)CC=C(C)CC=CC(=CC(C)C(O)C(=CC(C)C)C)C)OC,O=C(OC)C1(C)CCCC2(C)C(C(=C)CCC12)CCC=3C=COC3CN4CCCC4,O=C1NC2(OC)CC(O)(C)C3CC4(C)CCC(C(C=CC=C(C)C)C)C4CC=C1C32,O=C1C(C(=O)C(N1C)C(C)CC)=C(O)C2C(C(=CC)C)C(=CC3CCCC(C)C32)C,O=C(C=CC=CCCCCCCCCCCC1=CC=C2OCOC2=C1)NCC(C)C,O=C1C=C(NCCC(C)C)C(=O)C(=C1O)CC=C(C)CCC2(C(=C)C(C)CCC2)C,O=C1C=C(NCCC(C)C)C(=O)C(=C1O)CC=C(C)CCC2(C)CCC=C(C)C2C,C(C=C1N(C2=CC=C(C=C2C1(C)C)C)CC)=CC3=[N+](C=4C=CC(=CC4C3(C)C)C)CC,O=C1C=C(NCCC(C)C)C(=O)C(=C1O)CC2(C)C(C)CCC3(C(=C)CCCC32)C,O=C1C=C(NCC(C)CC)C(=O)C(=C1O)CC2(C)C(C)CCC3(C(=C)CCCC32)C,O=C1C=C(NCCCCC)C(=O)C(=C1O)CC2(C)C(C)CCC3(C(=C)CCCC32)C,O=C1C=C(NCCC(C)C)C(=O)C(=C1O)CC2(C)C(C)CCC3(C(=CCCC32)C)C,O=C1C=C(NCC(C)CC)C(=O)C(=C1O)CC2(C)C(C)CCC3(C(=CCCC32)C)C,O=C1C=C(NCCCCC)C(=O)C(=C1O)CC2(C)C(C)CCC3(C(=CCCC32)C)C,O=C1C=C(NCC(C)CC)C(=O)C(=C1O)CC2(C)C3C(=CCC2C)C(C)(C)CCC3,O=C1C=C(NCCC(C)C)C(=O)C(=C1O)CC2(C)C3C(=CCC2C)C(C)(C)CCC3,O=C1C=CC(NC(=O)C2CCCCC2)=C3N1CC4CN(CC3C4)C5CC[NH+](C)CC5,O=C(C1=CC(N=C1O)(OCCCC)C)C2C(C=CC3CC(C)CC(C)C32)C(=CC)C,O=C1NC(O)(C=C1C(=O)C2C(C(=CC)C)C(=CC3(C)CC(C)CCC23)C)CC(C)C,O=C1C(=CC=C2N1CC3CN(CC2C3)C4CC[NH+](C)CC4)NC(=O)C5CCCCC5 1079,1079,1079,1079,1079,1079,1079,1079,1079,1079,1079,1079,1079,1079,1079,1079,1079,1079,1079,1079,1079,1079,1079,1079 0.99690347517503,1.0,0.9631114771542955,0.9379081677459115,0.8983040639924073,0.895740761332563,0.9137065165627295,0.8941402889843894,0.8796464141880247,0.8276845135947662,0.825280918392051,0.798572485240675,0.8106698568829315,0.8106698568829315,0.8106698568829315,0.8008715221626944,0.8008715221626944,0.8008715221626944,0.7951946021640472,0.7951946021640472,0.7485023090090959,0.7629412939317556,0.7591638855793509,0.6163022725363804 1.0,0.8930482913860789,0.8603512809560541,0.8346171278640488,0.7825668377303201,0.7697430325276509,0.727714392650458,0.6995683828921945,0.6961408538363318,0.6759691084670063,0.5836853254855532 InChI=1S/C26H41NO4/c1-9-11-23(30-8)25(28)27-22(7)15-18(3)14-17(2)12-10-13-19(4)24-20(5)16-21(6)26(29)31-24/h10-12,14-15,19-22,24H,9,13,16H2,1-8H3,(H,27,28),InChI=1S/C24H38N4O3/c1-15(2)14-21(25)24(31)28-12-10-19(11-13-28)23(30)26-17(5)22(29)27-20-8-6-18(7-9-20)16(3)4/h6-9,15-17,19,21H,10-14,25H2,1-5H3,(H,26,30)(H,27,29)/p+1,InChI=1S/C26H41NO4/c1-19(9-8-10-20(2)23(28)13-15-26(3,4)30)11-12-21-17-24(29)25(31-7)18-22(21)14-16-27(5)6/h11,13,15,17-18,20,29-30H,8-10,12,14,16H2,1-7H3,InChI=1S/C26H41NO4/c1-5-6-7-10-13-22-16-18-23(19-17-22)27-21-20-26(30-3,31-4)24(27)14-11-8-9-12-15-25(28)29-2/h8,11,16-19,24H,5-7,9-10,12-15,20-21H2,1-4H3,InChI=1S/C26H41NO4/c1-20(2)9-8-11-22(19-27-3)10-6-5-7-12-23(28)18-24(29)15-13-21-14-16-25(30)26(17-21)31-4/h13-17,20,22,27,30H,5-12,18-19H2,1-4H3,InChI=1S/C26H41NO4/c1-5-6-7-8-10-13-22(30-4)14-11-9-12-15-24(28)27-19-18-21(3)26-23(31-26)17-16-20(2)25(26)29/h9,11,16,22-23H,3,5-8,10,12-15,17-19H2,1-2,4H3,(H,27,28),InChI=1S/C26H41NO4/c1-25-10-7-19(31-24(29)9-12-27-13-15-30-16-14-27)17-18(25)3-4-20-21-5-6-23(28)26(21,2)11-8-22(20)25/h18-22H,3-17H2,1-2H3,InChI=1S/C21H41N3O6/c1-2-3-4-9-12-15(25)13-10-7-5-6-8-11-14-16(26)18(27)19(28)17(20(29)30)24-21(22)23/h11,14-19,25-28H,2-10,12-13H2,1H3,(H,29,30)(H4,22,23,24),InChI=1S/C21H41N3O6/c1-3-4-5-10-13-16(25)14-11-8-6-7-9-12-15-17(26)19(27)20(28)18(21(29)30)23-24-22-2/h12,15-20,23,25-28H,3-11,13-14H2,1-2H3,(H,29,30)/q+2,InChI=1S/C26H41NO4/c1-25-10-7-19(28)17-18(25)3-4-20-21-5-6-23(26(21,2)11-8-22(20)25)31-24(29)9-12-27-13-15-30-16-14-27/h18,20-23H,3-17H2,1-2H3,InChI=1S/C26H41NO4/c1-8-23(28)27(17-21-9-11-22(12-10-21)31-20(4)5)24(29)13-14-26(19(2)3)15-16-30-25(6,7)18-26/h9-12,19-20H,8,13-18H2,1-7H3 431.303558792,431.30166752809,431.303558792,431.303558792,431.3035587920001,431.303558792,431.303558792,431.299536032,431.29843887218,431.303558792,431.303558792 CNP0129164,CNP0207412,CNP0436039,CNP0344655,CNP0094989,CNP0111567,CNP0386137,CNP0335059,CNP0033469,CNP0291495,CNP0150451 C26H41NO4,C24H39N4O3+,C26H41NO4,C26H41NO4,C26H41NO4,C26H41NO4,C26H41NO4,C21H41N3O6,C21H41N3O6+2,C26H41NO4,C26H41NO4 nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan O=C1OC(C(C)CC=CC(=CC(=CC(NC(=O)C(OC)=CCC)C)C)C)C(C)CC1C,O=C(NC1=CC=C(C=C1)C(C)C)C(NC(=O)C2CCN(C(=O)C([NH3+])CC(C)C)CC2)C,O=C(C=CC(O)(C)C)C(C)CCCC(=CCC1=CC(O)=C(OC)C=C1CCN(C)C)C,O=C(OC)CCCC=CCC1N(C2=CC=C(C=C2)CCCCCC)CCC1(OC)OC,O=C(C=CC1=CC=C(O)C(OC)=C1)CC(=O)CCCCCC(CNC)CCCC(C)C,O=C1C(=CCC2OC12C(=C)CCN=C(O)CCC=CCC(OC)CCCCCCC)C,O=C(OC1CCC2(C)C(CCC3C4CCC(=O)C4(C)CCC32)C1)CCN5CCOCC5,O=C(O)C(NC(=N)N)C(O)C(O)C(O)C=CCCCCCCC(O)CCCCCC,O=C(O)C(N[N+]#[N+]C)C(O)C(O)C(O)C=CCCCCCCC(O)CCCCCC,O=C(OC1CCC2C3CCC4CC(=O)CCC4(C)C3CCC12C)CCN5CCOCC5,O=C(N(C(=O)CCC1(CCOC(C)(C)C1)C(C)C)CC2=CC=C(OC(C)C)C=C2)CC 1081,1081,1081,1081,1081,1081,1081,1081,1081,1081,1081 1.0,0.9464238489462463,0.9118515208988411,0.9003235562066843,0.8735528576039328,0.9023733799374469,0.8725388255995203,0.850954713323649,0.8456054257820161,0.8434947399176179,0.7799273493090172 1.0,0.9217903375698416,0.9149176571023976,0.8475901850913083,0.7971894011453523,0.7951722548324687,0.6354549071258078,0.5638851009795776,0.489009287911448 InChI=1S/C24H41NO4/c1-5-6-9-19(3)22-12-7-10-20(28-4)15-13-18(2)14-16-23(26)25-17-8-11-21(25)24(27)29-22/h14,16,18-22H,5-13,15,17H2,1-4H3,InChI=1S/C24H41NO4/c1-10-11-21(26-6)15-22(27-7)16-23(28-8)17-24(29-9)19(3)14-18(2)12-13-20(4)25-5/h10,12,14,20-24H,1,11,13,15-17H2,2-4,6-9H3,InChI=1S/C24H41NO4/c1-5-14-23-18(2)19(3)24(29-23)16-13-11-9-7-6-8-10-12-15-22(28)21(17-26)25-20(4)27/h21,26H,5-17H2,1-4H3,(H,25,27),InChI=1S/C22H38N4O3/c1-24-17(7-8-20(28)25-12-9-18(27)10-13-25)15-23-22(29)21-19(24)11-14-26(21)16-5-3-2-4-6-16/h16-19,21,27H,2-15H2,1H3,(H,23,29)/p+1,InChI=1S/C24H41NO4/c1-10-11-21(26-6)15-22(27-7)16-23(28-8)17-24(29-9)19(3)14-18(2)12-13-20(4)25-5/h10,13-14,21-24H,1,3,5,11-12,15-17H2,2,4,6-9H3,InChI=1S/C24H41NO4/c1-10-11-21(26-6)15-22(27-7)16-23(28-8)17-24(29-9)19(3)14-18(2)12-13-20(4)25-5/h10,12-14,21-24H,1,5,11,15-17H2,2-4,6-9H3,InChI=1S/C24H41NO4/c25-16-15-20-13-14-22(18-20)23(19-27)11-8-6-4-2-1-3-5-7-10-21(24(28)29)12-9-17-26/h5,7,18-19,21-23,26H,1-4,6,8-17,25H2,(H,28,29),InChI=1S/C25H37N5/c1-17-7-6-8-19-24(17,4)10-9-18(2)25(19,5)12-11-23(3)13-14-30-16-28-21-20(30)22(29-23)27-15-26-21/h15-16,18-19H,1,6-14H2,2-5H3,(H,26,27,29),InChI=1S/C25H37N5/c1-17-7-9-25-14-22(25,2)8-5-6-18(25)24(17,4)11-10-23(3)12-13-30-16-28-20-19(30)21(29-23)27-15-26-20/h15-18H,5-14H2,1-4H3,(H,26,27,29) 407.3035587920001,407.303558792,407.303558792,407.3016675280901,407.303558792,407.303558792,407.3035587920001,407.304896184,407.304896184 CNP0072654,CNP0338405,CNP0315214,CNP0087609,CNP0236684,CNP0259882,CNP0387801,CNP0134615,CNP0134616 C24H41NO4,C24H41NO4,C24H41NO4,C22H39N4O3+,C24H41NO4,C24H41NO4,C24H41NO4,C25H37N5,C25H37N5 nan,Organonitrogen compounds,nan,nan,Organooxygen compounds,nan,nan,nan,nan O=C1C=CC(C)CCC(OC)CCCC(OC(=O)C2N1CCC2)C(C)CCCC,[C-]#[N+]C(C)CC=C(C=C(C)C(OC)CC(OC)CC(OC)CC(OC)CC=C)C,O=C(NC(C(=O)CCCCCCCCCCC=1OC(=C(C1C)C)CCC)CO)C,O=C(N1CCC(O)CC1)CCC2CNC(=O)C3N(CCC3[NH+]2C)C4CCCCC4,N(=C)C(=CCC(=CC(=C)C(OC)CC(OC)CC(OC)CC(OC)CC=C)C)C,N(=C)C(=CC=C(C=C(C)C(OC)CC(OC)CC(OC)CC(OC)CC=C)C)C,O=CC(CCCCCCCC=CCC(C(=O)O)CCCO)C1C=C(CCN)CC1,N1=CN=C2NC(C)(CCN3C=NC1=C23)CCC4(C)C(C)CCC5(C(=C)CCCC54)C,N1=CN=C2NC(C)(CCN3C=NC1=C23)CCC4(C)C(C)CCC56CC6(C)CCCC45 934,934,934,934,934,934,934,934,934 1.0,0.9722070591770889,0.9491233833271574,0.905715726755012,0.9074771203290396,0.906199144849396,0.9245681865769221,0.7655782576581047,0.729297529691684 1.0,0.8685046667359427,0.8231420809182627,0.6593385104687989,0.6050208071360921,0.5763559008291439,0.5261664320873882,0.4835421579791494,0.4739203292690949 InChI=1S/C24H41NO4/c1-5-14-23-18(2)19(3)24(29-23)16-13-11-9-7-6-8-10-12-15-22(28)21(17-26)25-20(4)27/h21,26H,5-17H2,1-4H3,(H,25,27),InChI=1S/C24H41NO4/c1-5-6-9-19(3)22-12-7-10-20(28-4)15-13-18(2)14-16-23(26)25-17-8-11-21(25)24(27)29-22/h14,16,18-22H,5-13,15,17H2,1-4H3,InChI=1S/C22H38N4O3/c1-24-17(7-8-20(28)25-12-9-18(27)10-13-25)15-23-22(29)21-19(24)11-14-26(21)16-5-3-2-4-6-16/h16-19,21,27H,2-15H2,1H3,(H,23,29)/p+1,InChI=1S/C24H41NO4/c25-16-15-20-13-14-22(18-20)23(19-27)11-8-6-4-2-1-3-5-7-10-21(24(28)29)12-9-17-26/h5,7,18-19,21-23,26H,1-4,6,8-17,25H2,(H,28,29),InChI=1S/C24H41NO4/c1-10-11-21(26-6)15-22(27-7)16-23(28-8)17-24(29-9)19(3)14-18(2)12-13-20(4)25-5/h10,12,14,20-24H,1,11,13,15-17H2,2-4,6-9H3,InChI=1S/C25H37N5/c1-17-7-6-8-19-24(17,4)10-9-18(2)25(19,5)12-11-23(3)13-14-30-16-28-21-20(30)22(29-23)27-15-26-21/h15-16,18-19H,1,6-14H2,2-5H3,(H,26,27,29),InChI=1S/C25H37N5/c1-17-7-9-25-14-22(25,2)8-5-6-18(25)24(17,4)11-10-23(3)12-13-30-16-28-20-19(30)21(29-23)27-15-26-20/h15-18H,5-14H2,1-4H3,(H,26,27,29),InChI=1S/C24H41NO4/c1-10-11-21(26-6)15-22(27-7)16-23(28-8)17-24(29-9)19(3)14-18(2)12-13-20(4)25-5/h10,13-14,21-24H,1,3,5,11-12,15-17H2,2,4,6-9H3,InChI=1S/C24H41NO4/c1-10-11-21(26-6)15-22(27-7)16-23(28-8)17-24(29-9)19(3)14-18(2)12-13-20(4)25-5/h10,12-14,21-24H,1,5,11,15-17H2,2-4,6-9H3 407.303558792,407.3035587920001,407.3016675280901,407.3035587920001,407.303558792,407.304896184,407.304896184,407.303558792,407.303558792 CNP0315214,CNP0072654,CNP0087609,CNP0387801,CNP0338405,CNP0134615,CNP0134616,CNP0236684,CNP0259882 C24H41NO4,C24H41NO4,C22H39N4O3+,C24H41NO4,C24H41NO4,C25H37N5,C25H37N5,C24H41NO4,C24H41NO4 nan,nan,nan,nan,Organonitrogen compounds,nan,nan,Organooxygen compounds,nan O=C(NC(C(=O)CCCCCCCCCCC=1OC(=C(C1C)C)CCC)CO)C,O=C1C=CC(C)CCC(OC)CCCC(OC(=O)C2N1CCC2)C(C)CCCC,O=C(N1CCC(O)CC1)CCC2CNC(=O)C3N(CCC3[NH+]2C)C4CCCCC4,O=CC(CCCCCCCC=CCC(C(=O)O)CCCO)C1C=C(CCN)CC1,[C-]#[N+]C(C)CC=C(C=C(C)C(OC)CC(OC)CC(OC)CC(OC)CC=C)C,N1=CN=C2NC(C)(CCN3C=NC1=C23)CCC4(C)C(C)CCC5(C(=C)CCCC54)C,N1=CN=C2NC(C)(CCN3C=NC1=C23)CCC4(C)C(C)CCC56CC6(C)CCCC45,N(=C)C(=CCC(=CC(=C)C(OC)CC(OC)CC(OC)CC(OC)CC=C)C)C,N(=C)C(=CC=C(C=C(C)C(OC)CC(OC)CC(OC)CC(OC)CC=C)C)C 991,991,991,991,991,991,991,991,991 1.0,0.9403646807666733,0.9083674811696075,0.9115086602781007,0.8290848007683012,0.8066685736439647,0.7830108200130043,0.7700339794923914,0.7659709061395976 1.0,0.764523758910286,0.7478147463939623,0.5820869973582908,0.4739266856911767,0.4629783399014576 InChI=1S/C36H56N4O4/c1-24-32(41)15-14-29(39-24)13-12-26-8-3-6-25-7-4-11-31-27(18-26)9-5-10-28(31)19-30-20-35(2,21-33(37)40-30)38-23-36(44,17-16-25)22-34(42)43/h5,9-10,24-26,29-30,32-33,38-41,44H,3,6-8,12-23,37H2,1-2H3,(H,42,43),InChI=1S/C35H60O8/c1-8-22(17(2)3)25(37)15-18(4)26-32(43-33-31(41)30(40)28(38)19(5)42-33)29(39)27-23-10-9-20-16-21(36)11-13-34(20,6)24(23)12-14-35(26,27)7/h9,17-19,21-33,36-41H,8,10-16H2,1-7H3,InChI=1S/C35H60O8/c1-11-21(2)18-34(9)19-26(7)32(40)35(10,43-34)20-25(6)31(39)24(5)14-16-29(37)22(3)12-15-28(36)23(4)13-17-30(38)27(8)33(41)42/h12-17,20-24,26-32,36-40H,11,18-19H2,1-10H3,(H,41,42),InChI=1S/C35H60O8/c1-9-10-11-12-13-14-15-16-17-29(38)41-28-19-21-35(8,43-25(5)37)32-30-26(23(2)3)18-20-34(7,42-24(4)36)31(30)27(40-32)22-33(28,6)39/h23,26-28,30-32,39H,9-22H2,1-8H3,InChI=1S/C35H60O8/c1-19(2)9-8-14-35(7,43-31-30(41)29(40)28(39)25(18-36)42-31)22-13-16-34(6)27(22)24(37)17-23-20-10-11-26(38)32(3,4)21(20)12-15-33(23,34)5/h9,20-31,36-41H,8,10-18H2,1-7H3,InChI=1S/C35H60O8/c1-7-21(19(2)3)9-8-20(4)24-10-11-25-23-16-28(37)35(41)17-22(12-15-34(35,6)26(23)13-14-33(24,25)5)42-32-31(40)30(39)29(38)27(18-36)43-32/h20-32,36-41H,2,7-18H2,1,3-6H3 608.430156272,608.4288188799999,608.42881888,608.4288188799999,608.4288188799999,608.4288188799999 CNP0006979,CNP0411103,CNP0356101,CNP0430039,CNP0416484,CNP0335425 C36H56N4O4,C35H60O8,C35H60O8,C35H60O8,C35H60O8,C35H60O8 nan,Steroids and steroid derivatives,nan,nan,nan,nan O=C(O)CC1(O)CNC2(C)CC(N)NC(CC3=CC=CC4=C3C#CCC(CCCC(C4)CCC5NC(C)C(O)CC5)CC1)C2,OC1CC2=CCC3C(CCC4(C)C3C(O)C(OC5OC(C)C(O)C(O)C5O)C4C(C)CC(O)C(CC)C(C)C)C2(C)CC1,O=C(O)C(C)C(O)C=CC(C)C(O)C=CC(C)C(O)C=CC(C)C(O)C(=CC1(OC(C)(CC(C)CC)CC(C)C1O)C)C,O=C(OC1(C)CCC(OC(=O)CCCCCCCCCC)C(O)(C)CC2OC1C3C(CCC(OC(=O)C)(C)C23)C(C)C)C,OCC1OC(OC(C)(CCC=C(C)C)C2CCC3(C)C2C(O)CC4C5CCC(O)C(C)(C)C5CCC43C)C(O)C(O)C1O,OCC1OC(OC2CCC3(C)C4CCC5(C)C(CCC5C4CC(O)C3(O)C2)C(C)CCC(C(=C)C)CC)C(O)C(O)C1O 744,744,744,744,744,744 1.0,0.9066778387895476,0.9073159397045047,0.8517802537809491,0.7938816878394249,0.7858819138062225 1.0,0.8528561815265754,0.5367634909316455,0.245511279723999 InChI=1S/C53H78O6/c1-10-11-12-13-14-15-16-17-18-19-20-21-24-27-34-58-47-36-43(4)48(50(5,6)40-47)31-30-41(2)28-25-22-23-26-29-42(3)35-46-37-44(49(55)59-46)32-33-53(57)51(7,8)38-45(54)39-52(53,9)56/h22-23,25-29,32-35,37,45,47,54,56-57H,10-21,24,36,38-40H2,1-9H3,InChI=1S/C47H75N3O8/c1-5-6-7-9-12-31-27-58-42(29(31)3)43(55)44(4,56)37-19-22-47(57)39-33(18-21-46(37,47)32-13-10-8-11-14-32)45(20-17-30-15-16-38(48)49-26-30)24-36(53)35(52)23-34(45)41(54)40(39)50-25-28(2)51/h15-16,26,28-29,31-37,42-43,50-53,55-57H,5-14,17-25,27H2,1-4H3,(H2,48,49)/p+1,InChI=1S/C53H78O6/c1-6-14-40-51-32-31-50-23-13-19-38(21-20-37-15-9-7-10-16-37)22-24-49(41-34-46(3,44(56)57)26-25-45(41,2)27-28-47(49,50)4)30-29-48(50,5)52(51,36-54)42(55)35-53(40,58)59-43(51)33-39-17-11-8-12-18-39/h8,11-12,17-18,37-38,40-43,54-55,58H,6-7,9-10,14-16,19-22,24-36H2,1-5H3,(H,56,57),InChI=1S/C53H78O6/c1-8-11-36-13-10-22-50-28-29-51-41(12-9-2)53(57,59-43(51)31-38-16-14-37(15-17-38)21-30-58-7)33-40-19-18-39(48(50,6)52(40,51)35-54)32-49(23-20-36)42-34-46(4,44(55)56)25-24-45(42,3)26-27-47(49,50)5/h14-17,36,39-43,54,57H,8-9,11-13,18-21,23-35H2,1-7H3,(H,55,56) 810.579840216,810.56269281209,810.579840216,810.579840216 CNP0433831,CNP0147809,CNP0091480,CNP0197263 C53H78O6,C47H76N3O8+,C53H78O6,C53H78O6 nan,nan,nan,nan O=C1OC(C=C1C=CC2(O)C(O)(C)CC(O)CC2(C)C)=CC(=CC=CC=CC=C(C#CC3=C(C)CC(OC=CCCCCCCCCCCCCCC)CC3(C)C)C)C,O=C1C(NCC(O)C)=C2C(CCC3(C4CCCCC4)C(CCC23O)C(O)(C)C(O)C5OCC(CCCCCC)C5C)C6(CCC7=CC=C(N)[NH+]=C7)CC(O)C(O)CC16,O=C(O)C1(C)CCC2(C)CCC3(C)C45C#CCC(CCC6CCCCC6)CCC3(CCC4(C)C7(CO)C(O)CC8(O)OC(CC=9C=CC=CC9)C7(CC5)C8CCC)C2C1,O=C(O)C1(C)CCC2(C)CCC3(C)C45C#CCC(CCC)CCC3(CC6CCC7CC8(O)OC(CC9=CC=C(C=C9)CCOC)C(CC4)(C8CCC)C7(CO)C65C)C2C1 747,747,747,747 1.0,0.9257005202904944,0.7581983047111699,0.6056115639340723 1.0,0.982933192254775,0.8769712592307546,0.8712745611166364,0.8143166693823081,0.8143166693823081,0.8143166693823081,0.7985796985141554,0.7493569959939617,0.7184407064124483,0.7169069009112895,0.7138286727035041,0.6515881173240078,0.5461656142486632,0.37211259665882,0.3244685321029475,0.2985606181289393,0.0644708684565501 InChI=1S/C24H34O2/c1-16(7-12-22(25)26)19-10-11-20-18-9-8-17-6-4-5-14-23(17,2)21(18)13-15-24(19,20)3/h4,6,9,13,15-17,19-21H,5,7-8,10-12,14H2,1-3H3,(H,25,26),InChI=1S/C24H34O2/c1-16(7-12-22(25)26)19-10-11-20-18-9-8-17-6-4-5-14-23(17,2)21(18)13-15-24(19,20)3/h4,6,13,15-17,19,21H,5,7-12,14H2,1-3H3,(H,25,26),InChI=1S/C24H34O2/c1-15(2)6-5-7-16(3)20-10-8-18-13-22-17(4)12-23(26)24(22)19(14-25)9-11-21(18)20/h5-7,9,12,16,18,20-22,24-25H,8,10-11,13-14H2,1-4H3,InChI=1S/C24H34O2/c1-2-3-4-5-6-7-8-9-10-17-18-13-14-19-20(24(25)26)12-11-16-15-21(17)23(18)22(16)19/h2-3,11-14,16-23H,4-10,15H2,1H3,(H,25,26),InChI=1S/C24H34O2/c25-23-18-22(19-24(26)20-23)17-11-8-6-4-2-1-3-5-7-10-14-21-15-12-9-13-16-21/h9,12-13,15-16,18-20,25-26H,1-8,10-11,14,17H2,InChI=1S/C24H34O2/c25-23-20-14-19-22(24(23)26)18-13-8-6-4-2-1-3-5-7-10-15-21-16-11-9-12-17-21/h9,11-12,14,16-17,19-20,25-26H,1-8,10,13,15,18H2,InChI=1S/C24H34O2/c25-23-19-18-22(20-24(23)26)17-11-8-6-4-2-1-3-5-7-10-14-21-15-12-9-13-16-21/h9,12-13,15-16,18-20,25-26H,1-8,10-11,14,17H2,InChI=1S/C19H34N2O4/c1-13(2)17-9-15(10-18(22)20-6-7-24-4)14(3)8-16(17)11-21-19(23)12-25-5/h8,13,15-17H,6-7,9-12H2,1-5H3,(H,20,22)(H,21,23),InChI=1S/C24H34O2/c1-18(2)8-9-20(4)11-10-19(3)7-6-15-24(5)16-14-21-17-22(25)12-13-23(21)26-24/h7-8,11-13,17,25H,6,9-10,14-16H2,1-5H3,InChI=1S/C24H34O2/c1-22(2)11-5-12-24(4)19-10-13-23(3)18(17(19)7-9-21(22)24)8-6-16(14-25)20(23)15-26/h6-7,14-15,18-21H,5,8-13H2,1-4H3,InChI=1S/C24H34O2/c1-22(2)11-5-12-23(3)18-10-13-24(4)17(16(18)7-9-19(22)23)8-6-15-14-26-21(25)20(15)24/h7,17-19H,5-6,8-14H2,1-4H3,InChI=1S/C24H34O2/c1-22(2)11-5-12-23(3)18-10-13-24(4)17(16(18)7-9-19(22)23)8-6-15-14-26-21(25)20(15)24/h6-7,17-20H,5,8-14H2,1-4H3,InChI=1S/C24H34O2/c1-7-24(6,16-10-13-19(4)12-8-11-18(2)3)17-22(26)23-20(5)14-9-15-21(23)25/h7,9,11,13-15,25H,1,8,10,12,16-17H2,2-6H3,InChI=1S/C24H34O2/c1-25-23-18-22(19-24(20-23)26-2)17-11-8-6-4-3-5-7-10-14-21-15-12-9-13-16-21/h9,12-13,15-16,18-20H,3-8,10-11,14,17H2,1-2H3,InChI=1S/C22H31N3O/c1-16(2)25-14-11-18-19(8-5-10-21(18)25)22(26)23-15-17-7-6-13-24-12-4-3-9-20(17)24/h5,8,10-11,14,16-17,20H,3-4,6-7,9,12-13,15H2,1-2H3,(H,23,26)/p+1,InChI=1S/C24H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-20-24(25)26-23-19-15-17-21-16-13-14-18-22(21)23/h13-19H,2-12,20H2,1H3,InChI=1S/C22H31N3O/c1-16(2)25-13-10-17-14-18(8-9-21(17)25)22(26)23-15-19-6-5-12-24-11-4-3-7-20(19)24/h8-10,13-14,16,19-20H,3-7,11-12,15H2,1-2H3,(H,23,26)/p+1,InChI=1S/C24H34O2/c1(3-5-7-15-21-25-23-17-11-9-12-18-23)2-4-6-8-16-22-26-24-19-13-10-14-20-24/h9-14,17-20H,1-8,15-16,21-22H2 354.255880328,354.255880328,354.255880328,354.255880328,354.255880328,354.255880328,354.255880328,354.251857568,354.255880328,354.255880328,354.255880328,354.255880328,354.255880328,354.255880328,354.25398906409004,354.255880328,354.25398906409004,354.255880328 CNP0311349,CNP0280387,CNP0267674,CNP0081364,CNP0247872,CNP0289376,CNP0326836,CNP0352644,CNP0430975,CNP0182552,CNP0431564,CNP0431655,CNP0202916,CNP0292619,CNP0058711,CNP0081945,CNP0044094,CNP0192676 C24H34O2,C24H34O2,C24H34O2,C24H34O2,C24H34O2,C24H34O2,C24H34O2,C19H34N2O4,C24H34O2,C24H34O2,C24H34O2,C24H34O2,C24H34O2,C24H34O2,C22H32N3O+,C24H34O2,C22H32N3O+,C24H34O2 nan,nan,nan,Carboxylic acids and derivatives,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan O=C(O)CCC(C)C1CCC2C3=CCC4C=CCCC4(C)C3C=CC21C,O=C(O)CCC(C)C1CCC2=C3CCC4C=CCCC4(C)C3C=CC21C,O=C1C=C(C)C2CC3CCC(C(C=CC=C(C)C)C)C3CC=C(CO)C12,O=C(O)C1C=CC2CC3C(CCCCCCCC=CC)C4C=CC1C2C43,OC=1C=C(O)C=C(C1)CCCCCCCCCCCCC=2C=CC=CC2,OC1=CC=CC(=C1O)CCCCCCCCCCCCC=2C=CC=CC2,OC1=CC=C(C=C1O)CCCCCCCCCCCCC=2C=CC=CC2,O=C(NCC1C=C(C)C(CC(=O)NCCOC)CC1C(C)C)COC,OC1=CC=C2OC(C)(CCC=C(C)CC=C(C)CC=C(C)C)CCC2=C1,O=CC1=CCC2C3=CCC4C(C)(C)CCCC4(C)C3CCC2(C)C1C=O,O=C1OCC2=C1C3(C)CCC4C(=CCC5C(C)(C)CCCC45C)C3CC2,O=C1OCC2=CCC3C4=CCC5C(C)(C)CCCC5(C)C4CCC3(C)C12,O=C(C=1C(O)=CC=CC1C)CC(C=C)(C)CCC=C(C)CCC=C(C)C,O(C=1C=C(OC)C=C(C1)CCCCCCCCCCC=2C=CC=CC2)C,O=C(NCC1CCC[NH+]2CCCCC12)C3=CC=CC4=C3C=CN4C(C)C,O=C(OC1=CC=CC=2C=CC=CC12)CCCCCCCCCCCCC,O=C(NCC1CCC[NH+]2CCCCC12)C=3C=CC4=C(C=CN4C(C)C)C3,O(C=1C=CC=CC1)CCCCCCCCCCCCOC=2C=CC=CC2 1086,1086,1086,1086,1086,1086,1086,1086,1086,1086,1086,1086,1086,1086,1086,1086,1086,1086 0.9347163292673583,0.9253628412564019,0.8575486227826424,0.8790511980077755,0.7531317104709806,0.7548091049357023,0.7529396477197549,0.7421371058505755,0.7308366562207164,0.7457587966446293,0.9913838955426155,1.0,0.686108676357729,0.6277753598932898,0.5075990176312692,0.5114040102222862,0.4723410861231569,0.36886184769118885 1.0,0.9700745247990812,0.9413344846360328,0.9058173749989537,0.8772205932664388,0.8165087584474143,0.7958221653213318,0.7420541078103516,0.7315935141682094,0.6498356908015723,0.6318058810504497,0.6284529223973623,0.6163155543726143 InChI=1S/C24H42N2O4/c1-15(23(29)25-17-7-5-6-8-17)18-9-12-24(3)13-10-19(16(2)21(24)22(18)28)26-20(27)11-14-30-4/h15-19,21-22,28H,5-14H2,1-4H3,(H,25,29)(H,26,27),InChI=1S/C24H42N2O4/c1-16(23(29)26-13-6-5-7-14-26)18-8-11-24(3)12-9-19(17(2)21(24)22(18)28)25-20(27)10-15-30-4/h16-19,21-22,28H,5-15H2,1-4H3,(H,25,27),InChI=1S/C24H42N2O4/c1-15(23(29)25-17-8-6-5-7-9-17)18-10-12-24(3)13-11-19(26-20(27)14-30-4)16(2)21(24)22(18)28/h15-19,21-22,28H,5-14H2,1-4H3,(H,25,29)(H,26,27),InChI=1S/C29H42O2/c1-18-7-8-20-11-15-28(5)21(25(20)19(18)2)9-10-23-26(3)14-13-24(31)27(4,17-30)22(26)12-16-29(23,28)6/h7-9,22-24,30-31H,10-17H2,1-6H3,InChI=1S/C29H42O2/c1-17-8-9-19-12-14-28(6)20(24(19)18(17)2)10-11-23-27(5)16-21(30)25(31)26(3,4)22(27)13-15-29(23,28)7/h8-10,21-23,25,30-31H,11-16H2,1-7H3,InChI=1S/C29H42O2/c1-25(2)17-19-18(16-24(25)31)10-14-28(6)20(19)8-9-22-27(5)13-12-23(30)26(3,4)21(27)11-15-29(22,28)7/h8-9,16,21-23,30H,10-15,17H2,1-7H3,InChI=1S/C24H42N2O4/c1-22(2)17-20(25-18-5-12-29-13-6-18)24(9-8-23(3,28)16-19(22)24)7-4-21(27)26-10-14-30-15-11-26/h18-20,25,28H,4-17H2,1-3H3,InChI=1S/C29H42O2/c1-20(2)13-15-24(16-14-21(3)4)27(23(7)8)29(9,18-17-22(5)6)28(31)25-11-10-12-26(30)19-25/h10-12,14,17,19,24,27,30H,1,7,13,15-16,18H2,2-6,8-9H3,InChI=1S/C24H42N2O4/c1-17-21-15-13-19(25-17)9-5-3-8-12-24(28)30-22-16-14-20(26-18(22)2)10-6-4-7-11-23(27)29-21/h17-22,25-26H,3-16H2,1-2H3,InChI=1S/C29H42O2/c1-26(2,3)20-14-18(15-21(24(20)30)27(4,5)6)13-19-16-22(28(7,8)9)25(31)23(17-19)29(10,11)12/h13-17,30H,1-12H3,InChI=1S/C29H42O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-22-17-27(31)26-16-21(30)12-14-29(26,6)25(22)13-15-28(23,24)5/h8-9,16-20,23-25H,7,10-15H2,1-6H3,InChI=1S/C29H42O2/c1-17(2)18-8-9-19-21-16-29(24(30)31-21)20(23(18)19)10-11-22-26(5)13-12-25(3,4)28(26,7)15-14-27(22,29)6/h18,20-22H,1,8-16H2,2-7H3,InChI=1S/C29H42O2/c1-18(2)15-21(30)16-19(3)22-9-11-27(6)25-8-7-23-20(4)24(31)10-12-28(23)17-29(25,28)14-13-26(22,27)5/h10,12,15,19-20,22-23,25H,7-9,11,13-14,16-17H2,1-6H3 422.31445782399993,422.31445782399993,422.31445782399993,422.318480584,422.318480584,422.318480584,422.314457824,422.318480584,422.314457824,422.318480584,422.318480584,422.318480584,422.318480584 CNP0222364,CNP0287988,CNP0069388,CNP0314448,CNP0130933,CNP0404269,CNP0168254,CNP0180799,CNP0219883,CNP0360829,CNP0209817,CNP0255593,CNP0427188 C24H42N2O4,C24H42N2O4,C24H42N2O4,C29H42O2,C29H42O2,C29H42O2,C24H42N2O4,C29H42O2,C24H42N2O4,C29H42O2,C29H42O2,C29H42O2,C29H42O2 nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan 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CNP0193223,CNP0216926,CNP0282257,CNP0324444,CNP0309585,CNP0359244,CNP0168760,CNP0209227,CNP0210807,CNP0329501,CNP0427524,CNP0067855,CNP0213947,CNP0160513,CNP0321461,CNP0000098,CNP0116997,CNP0278030,CNP0339179,CNP0357130,CNP0114783,CNP0181918,CNP0242681,CNP0363323,CNP0305552,CNP0209618,CNP0005728,CNP0007479,CNP0162446,CNP0086899,CNP0124271,CNP0139214,CNP0121277,CNP0309608,CNP0248626,CNP0147259,CNP0295221,CNP0358351,CNP0262828,CNP0143168,CNP0363302,CNP0173271,CNP0135249,CNP0325380,CNP0415409,CNP0138890,CNP0325600,CNP0209953,CNP0148760,CNP0335635,CNP0205566,CNP0179086,CNP0335460,CNP0045440,CNP0268232,CNP0238538,CNP0193973,CNP0308668,CNP0289129,CNP0007455,CNP0224127,CNP0267953,CNP0371397,CNP0289728,CNP0024229,CNP0097216,CNP0395250,CNP0202812,CNP0247760,CNP0278198,CNP0249473,CNP0131838,CNP0199542,CNP0274835,CNP0023347,CNP0065022 C17H22O2,C17H22O2,C17H22O2,C17H22O2,C17H22O2,C17H22O2,C17H22O2,C17H22O2,C17H22O2,C17H22O2,C17H22O2,C12H22N2O4,C17H22O2,C12H22N2O4,C17H22O2,C17H22O2,C17H22O2,C17H22O2,C17H22O2,C12H22N2O4,C17H22O2,C12H22N2O4,C12H22N2O4,C17H22O2,C17H22O2,C12H22N2O4,C12H22N2O4,C12H22N2O4,C17H22O2,C17H22O2,C12H22N2O4,C17H22O2,C17H22O2,C17H22O2,C17H22O2,C17H22O2,C17H22O2,C17H22O2,C17H22O2,C17H22O2,C17H22O2,C17H22O2,C17H22O2,C17H22O2,C17H22O2,C17H22O2,C17H22O2,C17H22O2,C17H22O2,C17H22O2,C17H22O2,C17H22O2,C12H22N2O4,C17H22O2,C17H22O2,C17H22O2,C17H22O2,C17H22O2,C12H22N2O4,C12H22N2O4,C17H22O2,C17H22O2,C17H22O2,C17H22O2,C17H22O2,C17H22O2,C17H22O2,C17H22O2,C17H22O2,C17H22O2,C17H22O2,C17H22O2,C17H22O2,C17H22O2,C15H20N3O+,C15H20N3O+ nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Carboxylic acids and derivatives,nan,nan,nan,nan,nan,Benzopyrans,nan,nan,nan,nan,Carboxylic acids and derivatives,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Fatty Acyls,nan,nan,nan,nan,nan,nan,Fatty Acyls,Tetrahydrofurans,nan,Fatty Acyls,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan 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InChI=1S/C14H20N2O6S/c1-7(17)15-4-5-23(22)9-6-8-10(14(2,3)21)12(18)16(8)11(9)13(19)20/h8,10,21H,4-6H2,1-3H3,(H,15,17)(H,19,20),InChI=1S/C19H18ClNO3/c1-12-8-17(22)24-19-14(12)9-16(20)18(23)15(19)11-21(2)10-13-6-4-3-5-7-13/h3-9,23H,10-11H2,1-2H3/p+1,InChI=1S/C17H16N2O6/c1-23-12-8-7-10-13(14(12)24-2)17(22)25-15(10)19-18-11-6-4-3-5-9(11)16(20)21/h3-8,15,18-19H,1-2H3,(H,20,21),InChI=1S/C20H15N3O3/c1-23-15-10-6-5-9-13(15)18(24)16(20(23)26)17-14(19(25)22-21-17)11-12-7-3-2-4-8-12/h2-11,26H,1H3,(H,22,25)/p-1,InChI=1S/C19H18ClNO3/c1-11-14-8-9-16(22)15(10-21(2)3)18(14)24-19(23)17(11)12-4-6-13(20)7-5-12/h4-9,22H,10H2,1-3H3/p+1,InChI=1S/C14H20N2O6S/c1-23(20,21)16-7-12-13(17)11(8-22-12)15-6-9-2-4-10(5-3-9)14(18)19/h2-5,11-13,15-17H,6-8H2,1H3,(H,18,19),InChI=1S/C22H16O4/c23-18-13-16(25-12-6-9-15-7-2-1-3-8-15)14-20-21(18)22(24)17-10-4-5-11-19(17)26-20/h1-11,13-14,23H,12H2,InChI=1S/C19H18ClNO3/c1-11-17(12-4-6-13(20)7-5-12)18(23)14-8-9-16(22)15(10-21(2)3)19(14)24-11/h4-9,22H,10H2,1-3H3/p+1,InChI=1S/C22H16O4/c1-2-14-7-9-15(10-8-14)13-25-16-11-18(23)21-20(12-16)26-19-6-4-3-5-17(19)22(21)24/h2-12,23H,1,13H2,InChI=1S/C17H18N2O6/c20-14-2-1-10(9-15(14)21)3-5-18-6-4-11-7-12(16(22)23)19-13(8-11)17(24)25/h1-2,4,6-7,9,13,18,20-21H,3,5,8H2,(H,22,23)(H,24,25)/p-2,InChI=1S/C22H16O4/c23-18-11-17(25-14-15-7-3-1-4-8-15)12-21-22(18)19(24)13-20(26-21)16-9-5-2-6-10-16/h1-13,23H,14H2,InChI=1S/C22H16O4/c1-25-17-10-7-15(8-11-17)21-20(14-5-3-2-4-6-14)18-12-9-16(23)13-19(18)26-22(21)24/h2-13,23H,1H3,InChI=1S/C17H16N2O6/c1-2-23-17(22)13-12(9-3-5-19-6-4-9)15-14(25-16(13)18)11(21)7-10(8-20)24-15/h3-7,12,20H,2,8,18H2,1H3,InChI=1S/C17H16N2O6/c1-2-23-17(22)13-12(9-4-3-5-19-7-9)15-14(25-16(13)18)11(21)6-10(8-20)24-15/h3-7,12,20H,2,8,18H2,1H3,InChI=1S/C17H16N2O6/c20-14-7-10-2-4-19(13(10)8-15(14)21)3-1-9-5-11(16(22)23)18-12(6-9)17(24)25/h1,3,5,7-8,12H,2,4,6H2,(H4,20,21,22,23,24,25),InChI=1S/C22H16O4/c1-14(21(23)15-7-3-2-4-8-15)25-16-11-12-18-17-9-5-6-10-19(17)22(24)26-20(18)13-16/h2-14H,1H3,InChI=1S/C17H16N2O6/c1-19-5-4-9-10(7-18-16(21)11-3-2-6-23-11)14-15(25-8-24-14)13(20)12(9)17(19)22/h2-3,6,20H,4-5,7-8H2,1H3,(H,18,21),InChI=1S/C22H16O4/c23-22-19-11-10-18(25-12-4-8-16-6-2-1-3-7-16)14-20(19)26-21(22)15-17-9-5-13-24-17/h1-11,13-15H,12H2,InChI=1S/C22H16O4/c23-18-9-6-16(7-10-18)20-12-17-8-11-19(13-21(17)26-22(20)24)25-14-15-4-2-1-3-5-15/h1-13,23H,14H2,InChI=1S/C22H16O4/c1-2-15-5-7-16(8-6-15)14-25-18-9-10-19-20(12-18)26-21(22(19)23)13-17-4-3-11-24-17/h2-13H,1,14H2,InChI=1S/C17H16N2O6/c1-25-12-6-5-9(7-20)16-15(12)18-14-10(17(23)24)3-2-4-11(14)19(16)13(22)8-21/h2-6,18,20-21H,7-8H2,1H3,(H,23,24),InChI=1S/C14H20N2O6S/c1-16-5-3-9-10(7-16)11(20-2)12-13(22-8-21-12)14(9)23(18,19)15-4-6-17/h15,17H,3-8H2,1-2H3,InChI=1S/C17H16N2O6/c1-24-12-6-5-9(8-25-13(21)7-20)14-16(12)19-15-10(17(22)23)3-2-4-11(15)18-14/h2-6,13,20-21H,7-8H2,1H3,(H,22,23),InChI=1S/C17H16N2O6/c1-9(22)18-12-5-13-15(6-16(12)25-17(23)8-21)24-14-3-2-10(7-20)4-11(14)19-13/h2-6,19-21H,7-8H2,1H3,(H,18,22),InChI=1S/C22H16O4/c1-22(2)10-8-14-18-16(23)12-17(13-6-4-3-5-7-13)25-19(18)15-9-11-24-20(15)21(14)26-22/h3-12H,1-2H3,InChI=1S/C17H16N2O6/c1-23-12-6-10-11(7-13(12)24-2)19-17(22)14(15(10)20)16(21)18-8-9-4-3-5-25-9/h3-7H,8H2,1-2H3,(H,18,21)(H2,19,20,22),InChI=1S/C17H16N2O6/c20-7-12-15(22)16(23)17(25-12)24-11-6-2-4-9-14(11)19-8-3-1-5-10(21)13(8)18-9/h1-6,12,15-17,20-23H,7H2,InChI=1S/C14H20N2O6S/c1-23(20,21)15-8-11-14(19)13(18)10(22-11)7-12(17)16-9-5-3-2-4-6-9/h2-6,10-11,13-15,18-19H,7-8H2,1H3,(H,16,17),InChI=1S/C19H20O4S/c1-19(2,3)18(20)23-15-11-12(9-10-13(15)21-4)17-22-14-7-5-6-8-16(14)24-17/h5-11,17H,1-4H3,InChI=1S/C14H20N2O6S/c1-10(2)22-13(17)15-8-9-21-14(18)16-23(19,20)12-6-4-11(3)5-7-12/h4-7,10H,8-9H2,1-3H3,(H,15,17)(H,16,18),InChI=1S/C17H17ClN4O2/c1-21-14-9-22(8-11-4-6-19-7-13(11)18)10-15(14)24-16-12(17(21)23)3-2-5-20-16/h2-7,14-15H,8-10H2,1H3,InChI=1S/C22H16O4/c1-2-16-13-14-19(25-21(23)17-9-5-3-6-10-17)20(15-16)26-22(24)18-11-7-4-8-12-18/h2-15H,1H2,InChI=1S/C22H17ClN2/c23-21-15-8-7-14-20(21)22(25-17-9-16-24-25,18-10-3-1-4-11-18)19-12-5-2-6-13-19/h1-17H,InChI=1S/C22H17ClN2/c23-21-14-8-7-13-20(21)22(25-16-15-24-17-25,18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-17H 344.10420736,344.10479756809,344.10083623199995,344.10406488791,344.10479756809,344.1042073599999,344.10485899199995,344.1047975680901,344.10485899199995,344.10193339181995,344.104858992,344.10485899199995,344.100836232,344.100836232,344.100836232,344.104858992,344.10083623199995,344.10485899199995,344.10485899199995,344.10485899199995,344.10083623199995,344.10420736000003,344.10083623199995,344.10083623199995,344.104858992,344.10083623199995,344.10083623199995,344.1042073599999,344.10823012000003,344.10420736000003,344.1040034640001,344.104858992,344.10802622400007,344.10802622400007 CNP0110875,CNP0022235,CNP0389346,CNP0187005,CNP0064072,CNP0005145,CNP0387476,CNP0023283,CNP0110256,CNP0229615,CNP0361193,CNP0047908,CNP0321563,CNP0321955,CNP0071641,CNP0366476,CNP0413755,CNP0330873,CNP0154380,CNP0117293,CNP0144696,CNP0397320,CNP0229757,CNP0351023,CNP0330999,CNP0373471,CNP0357487,CNP0058189,CNP0356092,CNP0030860,CNP0126513,CNP0283327,CNP0055707,CNP0269640 C14H20N2O6S,C19H19ClNO3+,C17H16N2O6,C20H14N3O3-,C19H19ClNO3+,C14H20N2O6S,C22H16O4,C19H19ClNO3+,C22H16O4,C17H16N2O6-2,C22H16O4,C22H16O4,C17H16N2O6,C17H16N2O6,C17H16N2O6,C22H16O4,C17H16N2O6,C22H16O4,C22H16O4,C22H16O4,C17H16N2O6,C14H20N2O6S,C17H16N2O6,C17H16N2O6,C22H16O4,C17H16N2O6,C17H16N2O6,C14H20N2O6S,C19H20O4S,C14H20N2O6S,C17H17ClN4O2,C22H16O4,C22H17ClN2,C22H17ClN2 Lactams,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Diazanaphthalenes,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan O=C(O)C1=C(S(=O)CCNC(=O)C)CC2N1C(=O)C2C(O)(C)C,O=C1OC2=C(C=C(Cl)C(O)=C2C[NH+](C)CC=3C=CC=CC3)C(=C1)C,O=C(O)C=1C=CC=CC1NNC2OC(=O)C3=C(OC)C(OC)=CC=C32,O=C1NN=C(C1=CC=2C=CC=CC2)C=3C(=O)C=4C=CC=CC4N(C3[O-])C,O=C1OC=2C(=CC=C(O)C2C[NH+](C)C)C(=C1C=3C=CC(Cl)=CC3)C,O=C(O)C1=CC=C(C=C1)CNC2COC(CNS(=O)(=O)C)C2O,O=C1C=2C=CC=CC2OC=3C=C(OCC=CC=4C=CC=CC4)C=C(O)C31,O=C1C2=CC=C(O)C(=C2OC(=C1C=3C=CC(Cl)=CC3)C)C[NH+](C)C,O=C1C=2C=CC=CC2OC=3C=C(OCC4=CC=C(C=C)C=C4)C=C(O)C31,O=C(O)C1=NC(C(=O)O)CC(C=CNCCC2=CC=C([O-])C([O-])=C2)=C1,O=C1C=C(OC=2C=C(OCC=3C=CC=CC3)C=C(O)C12)C=4C=CC=CC4,O=C1OC2=CC(O)=CC=C2C(C=3C=CC=CC3)=C1C=4C=CC(OC)=CC4,O=C(OCC)C1=C(OC=2C(=O)C=C(OC2C1C=3C=CN=CC3)CO)N,O=C(OCC)C1=C(OC=2C(=O)C=C(OC2C1C=3C=NC=CC3)CO)N,O=C(O)C1=CC(=CC=[N+]2C3=CC(O)=C(O)C=C3CC2)CC(N1)C(=O)[O-],O=C1OC=2C=C(OC(C(=O)C=3C=CC=CC3)C)C=CC2C=4C=CC=CC14,O=C(NCC=1C=2OCOC2C(O)=C3C(=O)N(C)CCC31)C=4OC=CC4,O=C1C(OC2=CC(OCC=CC=3C=CC=CC3)=CC=C21)=CC=4OC=CC4,O=C1OC2=CC(OCC=3C=CC=CC3)=CC=C2C=C1C=4C=CC(O)=CC4,O=C1C(OC2=CC(OCC3=CC=C(C=C)C=C3)=CC=C21)=CC=4OC=CC4,O=C(O)C1=CC=CC2=C1NC=3C(OC)=CC=C(C3N2C(=O)CO)CO,O=S(=O)(NCCO)C=1C=2OCOC2C(OC)=C3C1CCN(C)C3,O=C(O)C=1C=CC=C2N=C3C(=NC21)C(OC)=CC=C3COC(O)CO,O=C(OC=1C=C2OC3=CC=C(C=C3NC2=CC1NC(=O)C)CO)CO,O=C1C=C(OC2=C3C=COC3=C4OC(C=CC4=C12)(C)C)C=5C=CC=CC5,O=C1NC=2C=C(OC)C(OC)=CC2C(O)=C1C(=O)NCC=3OC=CC3,OC1=CC=CC2=NC3=C(N=C12)C=CC=C3OC4OC(CO)C(O)C4O,O=C(NC=1C=CC=CC1)CC2OC(CNS(=O)(=O)C)C(O)C2O,O=C(OC1=CC(=CC=C1OC)C2OC=3C=CC=CC3S2)C(C)(C)C,O=C(OCCNC(=O)OC(C)C)NS(=O)(=O)C1=CC=C(C=C1)C,O=C1C2=CC=CN=C2OC3CN(CC=4C=CN=CC4Cl)CC3N1C,O=C(OC1=CC=C(C=C)C=C1OC(=O)C=2C=CC=CC2)C=3C=CC=CC3,ClC=1C=CC=CC1C(C=2C=CC=CC2)(C=3C=CC=CC3)N4N=CC=C4,ClC=1C=CC=CC1C(C=2C=CC=CC2)(C=3C=CC=CC3)N4C=NC=C4 566,566,566,566,566,566,566,566,566,566,566,566,566,566,566,566,566,566,566,566,566,566,566,566,566,566,566,566,566,566,566,566,566,566 1.0,0.9921094013652322,0.9583393507037693,0.9410805186667444,0.9214467981785467,0.9258913977416197,0.9118286802494858,0.9007375025394765,0.9017262340817992,0.9022893867583626,0.8884082314172002,0.8769191055964254,0.8839479211566418,0.8843268899429813,0.8872926114683947,0.8761069437379606,0.8890652500331244,0.8635498284083815,0.8569980700424447,0.8625482316313945,0.8600133157747584,0.8700055558678539,0.8433361026522899,0.8261363969686507,0.821900434790722,0.7714672555369296,0.774651597282183,0.7589309370088625,0.7492993997157027,0.7302388170213444,0.729259089504996,0.653204558765008,0.4142235517490323,0.41507613844438385 1.0,0.9376762650090582,0.9174528813115514,0.9021775451135552,0.8967274806662267,0.8864186391975488,0.8864186391975488,0.8859722787675841,0.8833807276853695,0.8823732553866451,0.8815971769459684,0.8775430318006037,0.8740095163736501,0.8698662665734734,0.8698662665734734,0.8635293642114751,0.8361212388666452,0.8020280983001002,0.7953804353757243,0.755544823345496,0.7208777067031913,0.7094230396908979,0.6766301543546276,0.6447164509531265,0.6327772958400737 InChI=1S/C18H14N2O4/c21-16-15-9-11-4-1-2-5-13(11)10-19(15)18(24)20(16)14-7-3-6-12(8-14)17(22)23/h1-8,15H,9-10H2,(H,22,23),InChI=1S/C18H14N2O4/c1-11-9-15-17(18(22)23-11)14(10-16(21)24-15)12-3-5-13(6-4-12)20-8-2-7-19-20/h2-9,14H,10H2,1H3,InChI=1S/C18H14N2O4/c1-9-6-14-16(18(23)19-9)11(8-15(21)24-14)12-7-10-4-2-3-5-13(10)20-17(12)22/h2-7,11H,8H2,1H3,(H,19,23)(H,20,22),InChI=1S/C18H14N2O4/c1-24-15(21)10-18(23)12-7-3-5-9-14(12)20-16(22)11-6-2-4-8-13(11)19-17(18)20/h2-9,23H,10H2,1H3,InChI=1S/C18H14N2O4/c1-23-16-11-9-6-4-3-5-8(9)7-10-12(11)13(14(19)18(22)20-10)15(21)17(16)24-2/h3-7H,19H2,1-2H3,(H,20,22),InChI=1S/C18H14N2O4/c21-16(13-9-5-2-6-10-13)15-18(23)20(24)17(22)14(19-15)11-12-7-3-1-4-8-12/h1-10,21,24H,11H2,InChI=1S/C18H14N2O4/c21-16(13-9-5-2-6-10-13)15-18(23)20(24)17(22)14(19-15)11-12-7-3-1-4-8-12/h1-10,23-24H,11H2,InChI=1S/C18H14N2O4/c1-23-9-10-6-7-15(24-10)17-16-12(8-14(20-17)18(21)22)11-4-2-3-5-13(11)19-16/h2-8,19H,9H2,1H3,(H,21,22),InChI=1S/C18H14N2O4/c21-15(12-5-6-16-17(9-12)24-8-7-23-16)10-20-11-19-14-4-2-1-3-13(14)18(20)22/h1-6,9,11H,7-8,10H2,InChI=1S/C18H14N2O4/c21-13-5-1-3-9-7-11-17(23)20-12(18(24)19(11)15(9)13)8-10-4-2-6-14(22)16(10)20/h1-6,11-12,21-22H,7-8H2,InChI=1S/C18H14N2O4/c1-24-18(23)12-7-3-5-9-15(12)20-17(22)13-10-19-14-8-4-2-6-11(14)16(13)21/h2-10H,1H3,(H,19,21)(H,20,22),InChI=1S/C18H14N2O4/c21-15-18(16(22)20-17(23)19-15)10-12-8-4-5-9-13(12)24-14(18)11-6-2-1-3-7-11/h1-9,14H,10H2,(H2,19,20,21,22,23),InChI=1S/C18H14N2O4/c1-23-16-11-9-6-4-3-5-8(9)7-10-12(11)13(14(19)17(16)24-2)15(21)18(22)20-10/h3-7H,19H2,1-2H3,(H,20,22),InChI=1S/C18H14N2O4/c1-20-15-13-11(16(21)18(20)22)6-7-19-14(13)12-8-9(23-2)4-5-10(12)17(15)24-3/h4-8H,1-3H3,InChI=1S/C18H14N2O4/c1-20-15-13-11(16(21)18(20)22)6-7-19-14(13)10-5-4-9(23-2)8-12(10)17(15)24-3/h4-8H,1-3H3,InChI=1S/C18H14N2O4/c1-23-12-8-7-11-13-15(9-5-3-4-6-10(9)16(13)21)20(19)18(22)14(11)17(12)24-2/h3-8H,19H2,1-2H3,InChI=1S/C18H14N2O4/c1-24-18(23)11-6-8-12(9-7-11)20-17(22)14-10-19-15-5-3-2-4-13(15)16(14)21/h2-10H,1H3,(H,19,21)(H,20,22),InChI=1S/C12H18O10/c1-2-3(13)4(14)8-11(19-2)21-9-6(16)5(15)7(10(17)18)20-12(9)22-8/h2-9,11-16H,1H3,(H,17,18),InChI=1S/C18H14N2O4/c1-19-17-13(3-2-4-15(17)22)11-16(23)18(24)20-10-9-12-5-7-14(21)8-6-12/h2-11,21-23H,(H,20,24),InChI=1S/C18H14N2O4/c21-14-7-3-1-5-11(14)9-13-16(22)20-18(17(23)19-13)10-12-6-2-4-8-15(12)24-18/h1-9,21H,10H2,(H,19,23)(H,20,22),InChI=1S/C18H14N2O4/c1-24-18(23)11-6-8-12(9-7-11)19-17(22)14-10-16(21)20-15-5-3-2-4-13(14)15/h2-10H,1H3,(H,19,22)(H,20,21),InChI=1S/C18H14N2O4/c1-23-18(22)14-8-12-11-4-2-3-5-13(11)19-16(12)17(20-14)15-7-6-10(9-21)24-15/h2-8,19,21H,9H2,1H3,InChI=1S/C18H20Cl2O/c1-17(2)13-9-15(17)18(3,4)16(21)12(13)7-10-5-6-11(19)8-14(10)20/h5-8,13,15H,9H2,1-4H3,InChI=1S/C18H14N2O4/c21-12-6-4-11(5-7-12)8-9-19-18(24)14-10-16(23)13-2-1-3-15(22)17(13)20-14/h1-10,21-22H,(H,19,24)(H,20,23),InChI=1S/C18H14N2O4/c1-24-18(23)11-6-8-12(9-7-11)20-17(22)16(21)14-10-19-15-5-3-2-4-13(14)15/h2-10,19H,1H3,(H,20,22) 322.095356928,322.095356928,322.095356928,322.095356928,322.095356928,322.095356928,322.095356928,322.095356928,322.095356928,322.095356928,322.095356928,322.095356928,322.095356928,322.095356928,322.095356928,322.095356928,322.095356928,322.089996776,322.095356928,322.095356928,322.095356928,322.095356928,322.08912062,322.095356928,322.095356928 CNP0420651,CNP0406300,CNP0322184,CNP0263688,CNP0342374,CNP0248066,CNP0395602,CNP0018342,CNP0010230,CNP0244157,CNP0205699,CNP0319263,CNP0132928,CNP0209803,CNP0239946,CNP0409851,CNP0159020,CNP0224406,CNP0025454,CNP0339930,CNP0158593,CNP0342319,CNP0209986,CNP0401360,CNP0387557 C18H14N2O4,C18H14N2O4,C18H14N2O4,C18H14N2O4,C18H14N2O4,C18H14N2O4,C18H14N2O4,C18H14N2O4,C18H14N2O4,C18H14N2O4,C18H14N2O4,C18H14N2O4,C18H14N2O4,C18H14N2O4,C18H14N2O4,C18H14N2O4,C18H14N2O4,C12H18O10,C18H14N2O4,C18H14N2O4,C18H14N2O4,C18H14N2O4,C18H20Cl2O,C18H14N2O4,C18H14N2O4 nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Carboxylic acids and derivatives,nan,nan,nan,nan,nan O=C(O)C1=CC=CC(=C1)N2C(=O)N3CC=4C=CC=CC4CC3C2=O,O=C1OC(=CC=2OC(=O)CC(C3=CC=C(C=C3)N4N=CC=C4)C12)C,O=C1OC=2C=C(NC(=O)C2C(C3=CC=4C=CC=CC4NC3=O)C1)C,O=C(OC)CC1(O)C=2C=CC=CC2N3C(=O)C=4C=CC=CC4N=C31,O=C1NC2=CC=3C=CC=CC3C=4C(OC)=C(OC)C(=O)C(=C1N)C24,O=C1C(N=C(C(=O)N1O)CC=2C=CC=CC2)=C(O)C=3C=CC=CC3,O=C(C=1C=CC=CC1)C=2N=C(C(=O)N(O)C2O)CC=3C=CC=CC3,O=C(O)C1=NC(C=2OC(=CC2)COC)=C3NC=4C=CC=CC4C3=C1,O=C1C=2C=CC=CC2N=CN1CC(=O)C3=CC=C4OCCOC4=C3,O=C1N2C=3C(O)=CC=CC3CC2C(=O)N4C=5C(O)=CC=CC5CC14,O=C(OC)C=1C=CC=CC1NC(=O)C2=CNC=3C=CC=CC3C2=O,O=C1NC(=O)C2(C(=O)N1)CC=3C=CC=CC3OC2C=4C=CC=CC4,O=C1NC2=CC=3C=CC=CC3C=4C(OC)=C(OC)C(N)=C(C1=O)C24,O=C1C(=O)N(C=2C(OC)=C3C=CC(OC)=CC3=C4N=CC=C1C42)C,O=C1C(=O)N(C=2C(OC)=C3C=C(OC)C=CC3=C4N=CC=C1C42)C,O=C1C=2C=CC=CC2C3=C1C=4C=CC(OC)=C(OC)C4C(=O)N3N,O=C(OC)C1=CC=C(C=C1)NC(=O)C2=CN=C3C=CC=CC3=C2O,O=C(O)C1OC2OC3C(O)C(O)C(OC3OC2C(O)C1O)C,[C-]#[N+]C=1C(O)=CC=CC1C=C(O)C(=O)NC=CC2=CC=C(O)C=C2,O=C1NC2(OC=3C=CC=CC3C2)C(=O)NC1=CC=4C=CC=CC4O,O=C1C=C(C(=O)NC2=CC=C(C=C2)C(=O)OC)C=3C=CC=CC3N1,O=C(OC)C1=NC(C=2OC(=CC2)CO)=C3NC=4C=CC=CC4C3=C1,O=C1C(=CC2=CC=C(Cl)C=C2Cl)C3CC(C1(C)C)C3(C)C,O=C(NC=CC1=CC=C(O)C=C1)C=2N=C3C(O)=CC=CC3=C(O)C2,O=C(OC)C1=CC=C(C=C1)NC(=O)C(=O)C2=CNC=3C=CC=CC32 924,924,924,924,924,924,924,924,924,924,924,924,924,924,924,924,924,924,924,924,924,924,924,924,924 1.0,0.9698555778524274,0.959365334616159,0.9455628581008072,0.9505331061382262,0.9332152259265761,0.9309924629477856,0.9381424382177435,0.940094705217145,0.9329889258256832,0.9343417803490252,0.9364705716109787,0.9350511040287355,0.9325508829848554,0.9322631952517977,0.928934217035554,0.9097729728116593,0.8741684120638259,0.8853829308164408,0.868819215582091,0.847860842634899,0.8406770221505155,0.8114432392345433,0.8057906115360048,0.7964067929987676 1.0,0.9759101978340696,0.9512132413149784,0.836493327894098,0.8245747931737928,0.8234147874810943,0.8201776584306155,0.8182344885289081,0.8126209576684631,0.7887320274655846,0.7873365918823948,0.7785789221144752,0.7733352551447565,0.7509994733574665,0.7013555495535679,0.6855491411221726,0.6537694590755244,0.6239984928215055,0.6229607761975752,0.6046439111809544,0.5992477122059797,0.5992477122059797,0.5979213367198385,0.5799909057214961,0.5781488548264595,0.5748691091053058,0.5581402545410107,0.5526848585936301,0.549847810066624,0.5211131285614728,0.5101785338296206,0.5048159106273782,0.3799592798658245,0.3317710368167059,0.312754699126984,0.2827497590129206,0.1150499331399132,0.1148478443650061,0.1025137035190536,0.0933515990257064,0.0839855550714903,0.0573187556269825,0.0521637430622,0.0521637430622,0.0512882033384433,0.0292659170151577,0.011661351465334,0.0045301859836096 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(13)11-21/h2-6,20H,1,7-11H2,(H,18,22)(H,19,23),InChI=1S/C17H20N4O2/c22-16(19-11-5-6-11)9-18-17(23)21-8-7-13-12-3-1-2-4-14(12)20-15(13)10-21/h1-4,11,20H,5-10H2,(H,18,23)(H,19,22),InChI=1S/C22H20N2/c1-22(18-12-6-3-7-13-18)16-21(17-10-4-2-5-11-17)23-19-14-8-9-15-20(19)24-22/h2-15,24H,16H2,1H3,InChI=1S/C22H20N2/c23-20-15-22-19(14-21(24-22)17-9-5-2-6-10-17)13-18(20)12-11-16-7-3-1-4-8-16/h1-13,15,21,24H,14,23H2,InChI=1S/C22H20N2/c23-21-16-22(24)20(14-12-18-9-5-2-6-10-18)15-19(21)13-11-17-7-3-1-4-8-17/h1-16H,23-24H2,InChI=1S/C19H24N2S/c1-4-20(5-2)15(3)14-21-16-10-6-8-12-18(16)22-19-13-9-7-11-17(19)21/h6-13,15H,4-5,14H2,1-3H3 312.157288488,312.157288488,312.157288488,312.157288488,312.15862588,312.157288488,312.157288488,312.157288488,312.157288488,312.157288488,312.157288488,312.157288488,312.15728848799995,312.15862588,312.15862588,312.157288488,312.15941998409,312.15941998409,312.157288488,312.157288488,312.15728848799995,312.15728848799995,312.15728848799995,312.15862588,312.15728848799995,312.157288488,312.15862588,312.15941998409,312.15941998409,312.15862588,312.15862588,312.15862588,312.157288488,312.15862588,312.15728848799995,312.15862588,312.166019768,312.15862588,312.15862588,312.166019768,312.15862588,312.157288488,312.15862588,312.15862588,312.16264864,312.16264864,312.16264864,312.166019768 CNP0355357,CNP0248875,CNP0354809,CNP0078132,CNP0354650,CNP0355347,CNP0229674,CNP0288221,CNP0280866,CNP0160364,CNP0192155,CNP0253188,CNP0094410,CNP0416114,CNP0152364,CNP0353944,CNP0061565,CNP0057412,CNP0433716,CNP0086519,CNP0175608,CNP0330489,CNP0319768,CNP0016072,CNP0112460,CNP0086632,CNP0369573,CNP0420172,CNP0093737,CNP0381309,CNP0372654,CNP0014391,CNP0087290,CNP0370342,CNP0306622,CNP0312757,CNP0408652,CNP0341527,CNP0401219,CNP0371331,CNP0378147,CNP0394806,CNP0354294,CNP0394793,CNP0245045,CNP0123364,CNP0029284,CNP0340366 C16H24O6,C16H24O6,C16H24O6,C16H24O6,C17H20N4O2,C16H24O6,C16H24O6,C16H24O6,C16H24O6,C16H24O6,C16H24O6,C16H24O6,C16H24O6,C17H20N4O2,C17H20N4O2,C16H24O6,C19H22NO3+,C19H22NO3+,C16H24O6,C16H24O6,C16H24O6,C16H24O6,C16H24O6,C17H20N4O2,C16H24O6,C16H24O6,C17H20N4O2,C19H22NO3+,C19H22NO3+,C17H20N4O2,C17H20N4O2,C17H20N4O2,C16H24O6,C17H20N4O2,C16H24O6,C17H20N4O2,C19H24N2S,C17H20N4O2,C17H20N4O2,C19H24N2S,C17H20N4O2,C16H24O6,C17H20N4O2,C17H20N4O2,C22H20N2,C22H20N2,C22H20N2,C19H24N2S nan,nan,nan,nan,nan,nan,nan,Macrolides and analogues,nan,Prenol lipids,nan,nan,nan,Organonitrogen compounds,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Organooxygen compounds,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Indoles and derivatives,nan,nan,nan,nan,nan 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nan,nan,nan,Fatty Acyls,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Macrolides and analogues,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Oxazinanes,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,Prenol lipids,Organooxygen compounds,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Azoles,nan,nan,nan,nan 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1.0 InChI=1S/C19H18O6/c1-21-12-5-4-11-6-14-13-8-17(22-2)18(23-3)9-16(13)24-10-19(14,20)25-15(11)7-12/h4-9,20H,10H2,1-3H3 CCMSLIB00004720903 Isoflavonoids COc1ccc2c(c1)OC1(O)COc3cc(OC)c(OC)cc3C1=C2 1355 1.0 1.0,0.8508968496252363,0.8008705835882083,0.7900790440899947,0.7756212873298306,0.7490117700778818,0.7131214767117758,0.6968219525806555,0.6643908454206858,0.4392009464886035,0.2129032298965976 InChI=1S/C15H25N5O4/c1-4-18(5-2)6-7-20-14(23)12-13(17(3)15(20)24)16-10-19(12)8-11(22)9-21/h10-11,21-22H,4-9H2,1-3H3/p+1,InChI=1S/C18H24N6O/c25-18(15-7-1-2-9-17(15)24-13-20-21-22-24)19-12-14-6-5-11-23-10-4-3-8-16(14)23/h1-2,7,9,13-14,16H,3-6,8,10-12H2,(H,19,25),InChI=1S/C17H28N2O5/c1-3-6-12(16(21)22)18-10(2)15(20)19-13-8-5-4-7-11(13)9-14(19)17(23)24/h10-14,18H,3-9H2,1-2H3,(H,21,22)(H,23,24),InChI=1S/C17H28N2O5/c1-5-23-13(20)7-16-9-18(3)11-17(15(16)22,12-19(4)10-16)8-14(21)24-6-2/h5-12H2,1-4H3,InChI=1S/C18H24N6O/c25-18(14-6-8-16(9-7-14)24-13-20-21-22-24)19-12-15-4-3-11-23-10-2-1-5-17(15)23/h6-9,13,15,17H,1-5,10-12H2,(H,19,25),InChI=1S/C17H28N2O5/c1-17(2,3)16(21)18-9-15-14(20)6-5-12(23-15)7-11-8-13(10-22-4)24-19-11/h8,12,14-15,20H,5-7,9-10H2,1-4H3,(H,18,21),InChI=1S/C18H24N6O/c1-22(2)18(25)15-11-23-8-6-13(15)9-14(23)10-24-12-17(20-21-24)16-5-3-4-7-19-16/h3-5,7,12-15H,6,8-11H2,1-2H3,InChI=1S/C17H28N2O5/c20-15(19-11-1-2-11)8-12-7-13-17(23-12)16(21)14(24-13)9-18-10-3-5-22-6-4-10/h10-14,16-18,21H,1-9H2,(H,19,20),InChI=1S/C17H28N2O5/c20-15(19-4-6-22-7-5-19)9-12-8-13-17(23-12)16(21)14(24-13)10-18-11-2-1-3-11/h11-14,16-18,21H,1-10H2,InChI=1S/C22H29OP/c1-17(2)21-15-14-18(3)16-22(21)24(23,19-10-6-4-7-11-19)20-12-8-5-9-13-20/h4-13,17-18,21-22H,14-16H2,1-3H3,InChI=1S/C24H24N2/c1-17-8-12-19(13-9-17)23-16-24(3,20-14-10-18(2)11-15-20)26-22-7-5-4-6-21(22)25-23/h4-15,26H,16H2,1-3H3 340.19793073209,340.20115938800006,340.199821996,340.199821996,340.20115938800006,340.199821996,340.201159388,340.199821996,340.199821996,340.195602178,340.193948768 CNP0061399,CNP0257007,CNP0383397,CNP0363276,CNP0394917,CNP0059323,CNP0013447,CNP0005781,CNP0007940,CNP0348522,CNP0100013 C15H26N5O4+,C18H24N6O,C17H28N2O5,C17H28N2O5,C18H24N6O,C17H28N2O5,C18H24N6O,C17H28N2O5,C17H28N2O5,C22H29OP,C24H24N2 nan,nan,nan,nan,nan,Organooxygen compounds,nan,nan,nan,nan,nan O=C1C2=C(N=CN2CC(O)CO)N(C(=O)N1CC[NH+](CC)CC)C,O=C(NCC1CCCN2CCCCC21)C=3C=CC=CC3N4N=NN=C4,O=C(O)C(NC(C(=O)N1C(C(=O)O)CC2CCCCC12)C)CCC,O=C(OCC)CC12C(=O)C(CC(=O)OCC)(CN(C)C1)CN(C)C2,O=C(NCC1CCCN2CCCCC21)C3=CC=C(C=C3)N4N=NN=C4,O=C(NCC1OC(CC2=NOC(=C2)COC)CCC1O)C(C)(C)C,O=C(N(C)C)C1CN2CCC1CC2CN3N=NC(=C3)C=4N=CC=CC4,O=C(NC1CC1)CC2OC3C(OC(CNC4CCOCC4)C3O)C2,O=C(N1CCOCC1)CC2OC3C(OC(CNC4CCC4)C3O)C2,O=P(C=1C=CC=CC1)(C=2C=CC=CC2)C3CC(C)CCC3C(C)C,N=1C=2C=CC=CC2NC(C3=CC=C(C=C3)C)(C)CC1C=4C=CC(=CC4)C 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CNP0155554,CNP0350213,CNP0104008,CNP0113330,CNP0435541,CNP0275079,CNP0258453,CNP0113490,CNP0122904,CNP0138652,CNP0253891,CNP0231255,CNP0184495,CNP0223027,CNP0264573,CNP0147756,CNP0217824,CNP0211287,CNP0144277,CNP0432544,CNP0196658,CNP0006156,CNP0159160,CNP0436048,CNP0160815,CNP0433623,CNP0379263,CNP0228064,CNP0258071,CNP0318655,CNP0267032,CNP0266269,CNP0326915,CNP0238312,CNP0166822,CNP0228658,CNP0290922,CNP0246889,CNP0274110,CNP0242532,CNP0296478,CNP0298008,CNP0429822,CNP0266200,CNP0389889,CNP0115027,CNP0209637,CNP0306804,CNP0013883,CNP0144350,CNP0296140,CNP0079260,CNP0248327,CNP0271414,CNP0250874,CNP0233305,CNP0271012,CNP0192548,CNP0315660,CNP0398639,CNP0061354,CNP0186723,CNP0102654,CNP0431107,CNP0310647,CNP0135540,CNP0239744,CNP0074946,CNP0134271,CNP0321619,CNP0150173,CNP0140749,CNP0243308,CNP0255074,CNP0225679,CNP0086589,CNP0086590,CNP0206287,CNP0138086,CNP0225860,CNP0149088,CNP0260933,CNP0193827,CNP0424028,CNP0161122,CNP0214150,CNP0342065,CNP0329512,CNP0147122,CNP0272928,CNP0111838,CNP0241651,CNP0248933,CNP0195864,CNP0220986,CNP0016505,CNP0099893,CNP0430115,CNP0426762,CNP0071415,CNP0272696,CNP0324532,CNP0281409,CNP0257375,CNP0419005,CNP0127085,CNP0316060,CNP0241633,CNP0098431,CNP0303143,CNP0012490,CNP0144530,CNP0240085,CNP0007099,CNP0358415,CNP0148094,CNP0176746,CNP0175783,CNP0118669,CNP0358962,CNP0011368,CNP0191975,CNP0101009,CNP0025920,CNP0129924,CNP0207428,CNP0419576,CNP0257596,CNP0080603,CNP0269793,CNP0324917,CNP0155377,CNP0134529,CNP0230002,CNP0247087,CNP0362340,CNP0289793,CNP0235714,CNP0305166,CNP0214788,CNP0005662 C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C21H26N4O2,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C21H26N4O2,C21H26N4O2,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C21H26N4O2,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C21H26N4O2,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C21H26N4O2,C20H30O6,C20H30O6,C18H30N4O2S,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C20H30O6,C18H30N4O2S,C21H26N4O2,C21H26N4O2,C20H30O6,C20H30O6,C20H30O6,C26H26N2,C26H26N2,C26H26N2,C26H26N2,C26H26N2,C26H26N2,C14H30N4O7,C20H30O6,C20H30O6,C20H30O6,C21H26N4O2,C21H26N4O2,C21H26N4O2,C19H36Cl2O2,C21H26N4O2 nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,Prenol lipids,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Fatty Acyls,nan,nan,nan,nan,nan,nan,nan,nan,Heteroaromatic compounds,nan,nan,Phenols,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Carboxylic acids and derivatives,nan,nan,nan,nan 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InChI=1S/C20H34O7/c1-5-13(2)19(24)27-17-12-16(21)20(26-15(17)4)25-14(3)10-8-6-7-9-11-18(22)23/h5,14-17,20-21H,6-12H2,1-4H3,(H,22,23),InChI=1S/C20H34O7/c1-18(2)13-9-16(24)20(26,10-21)14(19(13,3)6-4-15(18)23)8-12(22)11-5-7-27-17(11)25/h11-16,21-24,26H,4-10H2,1-3H3,InChI=1S/C20H34O7/c1-9-7-20(8-26-20)18(24)12(4)16(22)10(2)14(6)27-19(25)13(5)17(23)11(3)15(9)21/h9-17,21-23H,7-8H2,1-6H3,InChI=1S/C21H30N4O3/c1-14(2)19(20(22)27)25-11-9-16-13-24(10-8-15(16)12-18(25)26)21(28)23-17-6-4-3-5-7-17/h3-7,14-16,19H,8-13H2,1-2H3,(H2,22,27)(H,23,28),InChI=1S/C23H31NO4/c1-14-7-6-10-22(2)11-18-19(20-23(14,22)28-20)16(21(25)27-18)13-24-12-15-8-4-5-9-17(15)26-3/h4-5,8-9,14,16,18-20,24H,6-7,10-13H2,1-3H3/p+1,InChI=1S/C23H31NO4/c1-14-5-4-10-22(2)11-18-19(20-23(14,22)28-20)17(21(25)27-18)13-24-12-15-6-8-16(26-3)9-7-15/h6-9,14,17-20,24H,4-5,10-13H2,1-3H3/p+1,InChI=1S/C23H32NO4/c1-22(2)10-7-11-23(3,28-22)12-8-17-19-16(9-13-24(17,4)5)14-18-20(21(19)25-6)27-15-26-18/h14,17H,7,9-11,13,15H2,1-6H3/q+1,InChI=1S/C20H34O7/c1-11-7-14(22)9-19(3,4)20(11,26)6-5-12(2)27-15-8-13(10-21)16(23)18(25)17(15)24/h7,12-13,15-18,21,23-26H,5-6,8-10H2,1-4H3,InChI=1S/C21H30N4O3/c1-24(2)8-9-25(3)19-20(26)18(17-13-27-21(19)28-17)23-12-14-10-15-6-4-5-7-16(15)22-11-14/h4-7,10-11,17-21,23,26H,8-9,12-13H2,1-3H3,InChI=1S/C21H30N4O3/c1-16(26)22-9-7-18(8-10-22)23-11-12-25-19(14-23)15-24(21(25)27)13-17-3-5-20(28-2)6-4-17/h3-6,18-19H,7-15H2,1-2H3,InChI=1S/C23H33NO4/c1-14(25)18-6-7-19-17-5-4-15-12-16(24-28-13-21(26)27)8-10-22(15,2)20(17)9-11-23(18,19)3/h12,17-20H,4-11,13H2,1-3H3,(H,26,27)/p-1,InChI=1S/C21H30N4O3/c1-4-16-15-25(21(27)23-18-7-5-8-19(14-18)28-3)12-9-17(16)13-20(26)24(2)11-6-10-22/h5,7-8,14,16-17H,4,6,9,11-13,15H2,1-3H3,(H,23,27),InChI=1S/C20H34O7/c21-17(11-6-2-1-5-9-16-20(25,26)27)12-7-3-4-8-13-18(22)14-10-15-19(23)24/h2-4,6,8,13,17-18,21-22,25-27H,1,5,7,9-12,14-16H2,(H,23,24),InChI=1S/C21H30N4O3/c1-27-13-11-25(15-16-6-4-10-24-9-3-2-7-19(16)24)21(26)18-14-17(22-23-18)20-8-5-12-28-20/h5,8,12,14,16,19H,2-4,6-7,9-11,13,15H2,1H3,(H,22,23),InChI=1S/C21H30N4O3/c1-26-12-13-27-19-10-9-17(14-22-19)20-23-21(28-24-20)18-8-5-11-25(18)15-16-6-3-2-4-7-16/h9-10,14,16,18H,2-8,11-13,15H2,1H3,InChI=1S/C21H30N4O3/c1-16(26)22-8-7-20(28)24-14-21(15-24)13-23(10-17-5-3-2-4-6-17)11-18-9-19(27)12-25(18)21/h2-6,18-19,27H,7-15H2,1H3,(H,22,26),InChI=1S/C21H30N4O3/c1-20(2,3)18(26)24-14-21(15-24)13-23(11-17-12-28-10-9-25(17)21)19(27)22-16-7-5-4-6-8-16/h4-8,17H,9-15H2,1-3H3,(H,22,27),InChI=1S/C21H30N4O3/c1-26-12-13-27-19-14-17(9-10-22-19)20-23-21(28-24-20)18-8-5-11-25(18)15-16-6-3-2-4-7-16/h9-10,14,16,18H,2-8,11-13,15H2,1H3,InChI=1S/C21H30N4O3/c1-26-13-14-27-20-17(9-5-11-22-20)19-23-21(28-24-19)18-10-6-12-25(18)15-16-7-3-2-4-8-16/h5,9,11,16,18H,2-4,6-8,10,12-15H2,1H3,InChI=1S/C21H30N4O3/c1-16(26)22-8-7-20(28)24-11-18-9-19(27)12-25(18)21(15-24)13-23(14-21)10-17-5-3-2-4-6-17/h2-6,18-19,27H,7-15H2,1H3,(H,22,26),InChI=1S/C21H30N4O3/c26-20(23-6-9-27-10-7-23)24-16-21(17-24)15-22(12-18-4-2-1-3-5-18)13-19-14-28-11-8-25(19)21/h1-5,19H,6-17H2,InChI=1S/C21H30N4O3/c26-20(22-17-4-2-1-3-5-17)23-12-19-13-28-11-8-25(19)21(14-23)15-24(16-21)18-6-9-27-10-7-18/h1-5,18-19H,6-16H2,(H,22,26),InChI=1S/C20H34O7/c1-10-6-11(2)15(20(4,5)8-10)13(22)7-12(3)26-19-18(25)17(24)16(23)14(9-21)27-19/h6,12-19,21-25H,1,7-9H2,2-5H3,InChI=1S/C26H30N2O/c1-9-24(7)14-13-18-23(5,6)16-11-10-12-17-19(16)20-21(28-17)22(3,4)15(2)26(24,27-8)25(18,20)29/h9-12,18,28-29H,1-2,13-14H2,3-7H3,InChI=1S/C26H30N2O/c1-8-24(6)13-12-18-23(4,5)16-10-9-11-17-19(16)20-21(28-17)22(2,3)14-15-25(24,27-7)26(18,20)29/h8-11,14-15,18,28-29H,1,12-13H2,2-6H3,InChI=1S/C21H30N4O3/c1-2-15-14-25(21(28)18-4-3-8-23-13-18)11-7-17(15)12-19(26)24-9-5-16(6-10-24)20(22)27/h3-4,8,13,15-17H,2,5-7,9-12,14H2,1H3,(H2,22,27),InChI=1S/C21H30N4O3/c1-5-24(6-2)10-7-9-22-20-14-17-16-13-19(28-4)18(27-3)12-15(16)8-11-25(17)21(26)23-20/h12-14H,5-11H2,1-4H3,(H,22,23,26),InChI=1S/C21H30N4O3/c1-3-16-13-25(21(28)18-5-4-8-22-12-18)9-6-17(16)11-20(27)24-10-7-19(14-24)23-15(2)26/h4-5,8,12,16-17,19H,3,6-7,9-11,13-14H2,1-2H3,(H,23,26),InChI=1S/C20H34O7/c1-5-6-7-8-9-10-11-12-13-16(18(22)26-3)20(24,19(23)27-4)15-14-17(21)25-2/h5,16,24H,1,6-15H2,2-4H3,InChI=1S/C20H34O7/c1-16(2)12(21)7-11-18(4,26)10-6-5-9-13(22)19(10,8-17(9,3)25)14(23)15(24)20(11,16)27/h9-15,21-27H,5-8H2,1-4H3,InChI=1S/C20H34O7/c1-16(2)15(23)13(22)14-18(4,25)10-6-5-9-12(10)19(26,8-17(9,3)24)7-11(21)20(14,16)27/h9-15,21-27H,5-8H2,1-4H3,InChI=1S/C20H34O7/c1-16(2)15(24)12(22)13-18(4,26)10-6-5-9-14(23)19(10,8-17(9,3)25)7-11(21)20(13,16)27/h9-15,21-27H,5-8H2,1-4H3 386.230453428,386.230453428,386.230453428,386.23179082,386.23258492409,386.23258492409,386.23258492409,386.230453428,386.23179082000007,386.23179082,386.23368208391,386.23179082,386.2304534279999,386.23179082,386.23179082,386.23179082,386.23179082,386.23179082,386.23179082,386.23179082,386.23179082,386.23179082,386.2304534279999,386.23581358,386.23581358,386.23179082,386.23179082,386.23179082,386.230453428,386.2304534279999,386.230453428,386.230453428 CNP0083131,CNP0129342,CNP0070143,CNP0049447,CNP0116892,CNP0046074,CNP0369381,CNP0218975,CNP0124644,CNP0331622,CNP0219739,CNP0078642,CNP0041127,CNP0365261,CNP0015842,CNP0016882,CNP0005626,CNP0016044,CNP0015685,CNP0016743,CNP0012906,CNP0005860,CNP0136232,CNP0215498,CNP0352737,CNP0029353,CNP0106085,CNP0034401,CNP0134470,CNP0150182,CNP0185589,CNP0375488 C20H34O7,C20H34O7,C20H34O7,C21H30N4O3,C23H32NO4+,C23H32NO4+,C23H32NO4+,C20H34O7,C21H30N4O3,C21H30N4O3,C23H32NO4-,C21H30N4O3,C20H34O7,C21H30N4O3,C21H30N4O3,C21H30N4O3,C21H30N4O3,C21H30N4O3,C21H30N4O3,C21H30N4O3,C21H30N4O3,C21H30N4O3,C20H34O7,C26H30N2O,C26H30N2O,C21H30N4O3,C21H30N4O3,C21H30N4O3,C20H34O7,C20H34O7,C20H34O7,C20H34O7 nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Phenanthrenes and derivatives,nan,nan,nan,nan,nan,nan,nan,nan O=C(OC1CC(O)C(OC(C)CCCCCCC(=O)O)OC1C)C(=CC)C,O=C1OCCC1C(O)CC2C(O)(CO)C(O)CC3C(C)(C)C(O)CCC23C,O=C1OC(C)C(C)C(O)C(C(=O)C2(OC2)CC(C)C(O)C(C)C(O)C1C)C,O=C(N)C(N1C(=O)CC2CCN(C(=O)NC=3C=CC=CC3)CC2CC1)C(C)C,O=C1OC2CC3(C)CCCC(C)C43OC4C2C1C[NH2+]CC=5C=CC=CC5OC,O=C1OC2CC3(C)CCCC(C)C43OC4C2C1C[NH2+]CC5=CC=C(OC)C=C5,C(#CC1(OC(C)(C)CCC1)C)C2C3=C(OC)C=4OCOC4C=C3CC[N+]2(C)C,O=C1C=C(C)C(O)(CCC(OC2CC(CO)C(O)C(O)C2O)C)C(C)(C)C1,OC1C(NCC2=CN=C3C=CC=CC3=C2)C4OC(OC4)C1N(C)CCN(C)C,O=C1N(CC2=CC=C(OC)C=C2)CC3N1CCN(C3)C4CCN(C(=O)C)CC4,O=C([O-])CON=C1C=C2CCC3C(CCC4(C)C(C(=O)C)CCC34)C2(C)CC1,N#CCCN(C(=O)CC1CCN(C(=O)NC=2C=CC=C(OC)C2)CC1CC)C,O=C(O)CCCC(O)C=CC=CCCC(O)CC=CCCCCC(O)(O)O,O=C(C1=CC(=NN1)C=2OC=CC2)N(CCOC)CC3CCCN4CCCCC43,N=1OC(=NC1C=2C=NC(OCCOC)=CC2)C3N(CCC3)CC4CCCCC4,O=C(NCCC(=O)N1CC2(N3CC(O)CC3CN(CC=4C=CC=CC4)C2)C1)C,O=C(NC=1C=CC=CC1)N2CC3N(CCOC3)C4(C2)CN(C(=O)C(C)(C)C)C4,N=1OC(=NC1C=2C=CN=C(OCCOC)C2)C3N(CCC3)CC4CCCCC4,N=1OC(=NC1C=2C=CC=NC2OCCOC)C3N(CCC3)CC4CCCCC4,O=C(NCCC(=O)N1CC2N(CC(O)C2)C3(C1)CN(CC=4C=CC=CC4)C3)C,O=C(N1CCOCC1)N2CC3(N4CCOCC4CN(CC=5C=CC=CC5)C3)C2,O=C(NC=1C=CC=CC1)N2CC3N(CCOC3)C4(C2)CN(C4)C5CCOCC5,OCC1OC(OC(C)CC(O)C2C(=CC(=C)CC2(C)C)C)C(O)C(O)C1O,[C-]#[N+]C12C(=C)C(C=3NC4=CC=CC5=C4C3C2(O)C(CCC1(C=C)C)C5(C)C)(C)C,[C-]#[N+]C12C=CC(C=3NC4=CC=CC5=C4C3C2(O)C(CCC1(C=C)C)C5(C)C)(C)C,O=C(N)C1CCN(C(=O)CC2CCN(C(=O)C=3C=NC=CC3)CC2CC)CC1,O=C1N=C(C=C2C=3C=C(OC)C(OC)=CC3CCN12)NCCCN(CC)CC,O=C(C=1C=NC=CC1)N2CCC(CC(=O)N3CCC(NC(=O)C)C3)C(C2)CC,O=C(OC)CCC(O)(C(=O)OC)C(C(=O)OC)CCCCCCCCC=C,OC1CC2C(O)(C)C3CCC4C(O)C3(CC4(O)C)C(O)C(O)C2(O)C1(C)C,OC1C(O)C(C)(C)C2(O)C(O)CC3(O)CC(O)(C)C4CCC(C43)C(O)(C)C12,OC1C(O)C(C)(C)C2(O)C(O)CC34CC(O)(C)C(CCC3C(O)(C)C12)C4O 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nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Steroids and steroid derivatives,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Steroids and steroid derivatives,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Steroids and steroid derivatives,nan,nan,nan,nan 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1.0,0.3945036431583458 InChI=1S/C32H48O/c1-23(2)25-10-16-28(4)27(21-25)24(3)9-17-31(28)18-11-26(22-31)32(33)29(12-5-6-13-29)19-20-30(32)14-7-8-15-30/h9,17,25-26,33H,1,5-8,10-16,18-22H2,2-4H3,InChI=1S/C27H48N2O3/c1-17(25(32)28-19-10-8-7-9-11-19)20-12-14-27(6)15-13-21(18(2)23(27)24(20)31)29-22(30)16-26(3,4)5/h17-21,23-24,31H,7-16H2,1-6H3,(H,28,32)(H,29,30) 448.370516156,448.366493396 CNP0088440,CNP0308109 C32H48O,C27H48N2O3 nan,nan OC1(C2CCC3(C=CC(=C4CC(C(=C)C)CCC43C)C)C2)C5(CCCC5)CCC61CCCC6,O=C(NC1CCC2(C)CCC(C(C(=O)NC3CCCCC3)C)C(O)C2C1C)CC(C)(C)C 1954,1954 1.0,0.6454692506776651 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InChI=1S/C18H30O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-16(21)25-14(15(19)20)18(13,24)17(22)23/h13-14,24H,2-12H2,1H3,(H,19,20)(H,22,23),InChI=1S/C19H26N4O3/c1-12(2)20-19(26)23-8-7-13(10-18(24)25)14(11-23)9-17-21-15-5-3-4-6-16(15)22-17/h3-6,12-14H,7-11H2,1-2H3,(H,20,26)(H,21,22)(H,24,25),InChI=1S/C18H30O7/c1-9(2)7-13(21)25-17-14(10(3)4)18(24-11(5)20)16(23-6)12(8-19)15(17)22/h9-10,12,14,16-19H,7-8H2,1-6H3,InChI=1S/C18H30O7/c1-12-10-17(20,23-14(12)3)7-6-8-18(22-5)11-13(2)15(24-25-18)9-16(19)21-4/h10,13-15,20H,6-9,11H2,1-5H3,InChI=1S/C19H26N4O3/c1-12(2)7-18(24)23-6-4-13(9-19(25)26)14(11-23)8-17-21-15-3-5-20-10-16(15)22-17/h3,5,10,12-14H,4,6-9,11H2,1-2H3,(H,21,22)(H,25,26),InChI=1S/C19H26N4O3/c1-19(2,3)18(26)23-7-5-12(9-17(24)25)13(11-23)8-16-21-14-4-6-20-10-15(14)22-16/h4,6,10,12-13H,5,7-9,11H2,1-3H3,(H,21,22)(H,24,25),InChI=1S/C19H26N4O3/c1-13(2)8-21-11-19(12-21)18(26)22(9-14-4-3-5-20-7-14)17(25)16-6-15(24)10-23(16)19/h3-5,7,13,15-16,24H,6,8-12H2,1-2H3,InChI=1S/C19H26N4O3/c24-19(25)10-13-2-6-23(15-3-7-26-8-4-15)12-14(13)9-18-21-16-1-5-20-11-17(16)22-18/h1,5,11,13-15H,2-4,6-10,12H2,(H,21,22)(H,24,25),InChI=1S/C19H26N4O3/c1-22-7-5-14(6-8-22)20-10-15-11-26-12-18-21-16-9-13(19(24)25-2)3-4-17(16)23(15)18/h3-4,9,14-15,20H,5-8,10-12H2,1-2H3,InChI=1S/C19H26N4O3/c1-2-3-8-22-17(25)16-9-15(24)11-23(16)19(18(22)26)12-21(13-19)10-14-6-4-5-7-20-14/h4-7,15-16,24H,2-3,8-13H2,1H3,InChI=1S/C19H26N4O3/c1-2-3-7-22-17(25)16-8-15(24)11-23(16)19(18(22)26)12-21(13-19)10-14-5-4-6-20-9-14/h4-6,9,15-16,24H,2-3,7-8,10-13H2,1H3,InChI=1S/C19H26N4O3/c1-2-3-8-22-17(25)16-9-15(24)11-23(16)19(18(22)26)12-21(13-19)10-14-4-6-20-7-5-14/h4-7,15-16,24H,2-3,8-13H2,1H3,InChI=1S/C24H26N2O/c1-15-9-10-17(16(2)11-15)14-25-23-18-7-5-6-8-19(18)26-20-12-24(3,4)13-21(27)22(20)23/h5-11H,12-14H2,1-4H3,(H,25,26),InChI=1S/C19H26N4O3/c1-22-8-6-12(7-9-22)21-16-15-10-25-19(26-15)17(18(16)24)23-11-20-13-4-2-3-5-14(13)23/h2-5,11-12,15-19,21,24H,6-10H2,1H3,InChI=1S/C19H26N4O3/c1-13(24)22-7-5-14(6-8-22)20-10-15-11-26-12-19-21-17-9-16(25-2)3-4-18(17)23(15)19/h3-4,9,14-15,20H,5-8,10-12H2,1-2H3,InChI=1S/C19H26N4O3/c1-14(24)21-8-5-16(6-9-21)22-11-17-18(12-22)26-13-19(25)23(17)10-15-4-2-3-7-20-15/h2-4,7,16-18H,5-6,8-13H2,1H3,InChI=1S/C21H27FN2O2/c1-21(2)15(12-20(21)23-17-7-9-25-10-8-17)11-18-13-19(26-24-18)14-3-5-16(22)6-4-14/h3-6,13,15,17,20,23H,7-12H2,1-2H3,InChI=1S/C19H26N4O3/c1-2-23-11-5-6-13(23)12-20-17(24)10-9-16-19(26)21-15-8-4-3-7-14(15)18(25)22-16/h3-4,7-8,13,16H,2,5-6,9-12H2,1H3,(H,20,24)(H,21,26)(H,22,25),InChI=1S/C19H26N4O3/c1-19(2)18(25)21-8-11-23(19)13-17(24)20-7-10-22-9-6-14-12-15(26-3)4-5-16(14)22/h4-6,9,12H,7-8,10-11,13H2,1-3H3,(H,20,24)(H,21,25),InChI=1S/C18H30O7/c1-2-3-4-5-6-7-8-9-10-11-12-14(16(21)22)18(25,17(23)24)13-15(19)20/h2,14,25H,1,3-13H2,(H,19,20)(H,21,22)(H,23,24),InChI=1S/C21H27FN2O2/c1-4-5-9-18-13-17(24-26-18)11-15-12-19(21(15,2)3)23-20(25)14-7-6-8-16(22)10-14/h6-8,10,13,15,19H,4-5,9,11-12H2,1-3H3,(H,23,25),InChI=1S/C21H27FN2O2/c1-13(2)8-18-12-17(24-26-18)10-15-11-19(21(15,3)4)23-20(25)14-6-5-7-16(22)9-14/h5-7,9,12-13,15,19H,8,10-11H2,1-4H3,(H,23,25),InChI=1S/C21H27FN2O2/c1-20(2,3)18-12-16(24-26-18)10-14-11-17(21(14,4)5)23-19(25)13-7-6-8-15(22)9-13/h6-9,12,14,17H,10-11H2,1-5H3,(H,23,25),InChI=1S/C18H30O7/c1-6-18(5,9-7-8-11(2)3)25-17-16(23-12(4)20)15(22)14(21)13(10-19)24-17/h6,8,13-17,19,21-22H,1,7,9-10H2,2-5H3,InChI=1S/C19H26N4O3/c1-22-17(9-16(21-22)18-4-3-7-26-18)15-11-23-6-5-13(15)8-14(23)10-20-19(24)12-25-2/h3-4,7,9,13-15H,5-6,8,10-12H2,1-2H3,(H,20,24),InChI=1S/C19H26N4O3/c1-14(24)21-16-6-4-15(5-7-16)10-20-19(12-25-13-19)9-17-8-18(26-22-17)11-23(2)3/h4-8,20H,9-13H2,1-3H3,(H,21,24),InChI=1S/C18H30O7/c1-9-7-11(21)13-16(3,4)15(25-10(2)20)17(5,8-19)18(13,23)12(9)14(22)24-6/h9,11-13,15,19,21,23H,7-8H2,1-6H3,InChI=1S/C16H30N4O3S/c1-17-5-3-14(4-6-17)18-11-16(12-18)13-19(24(2,21)22)9-15-10-23-8-7-20(15)16/h14-15H,3-13H2,1-2H3,InChI=1S/C24H26N2O/c27-23-14-19(18-10-5-2-6-11-18)20-16-26(15-17-8-3-1-4-9-17)22-13-7-12-21(25-23)24(20)22/h1,3-4,7-9,12-13,16,18-19H,2,5-6,10-11,14-15H2,(H,25,27),InChI=1S/C19H26N4O3/c1-13(2)17(25)22-11-19(12-22)10-21(8-15-6-16(24)9-23(15)19)18(26)14-4-3-5-20-7-14/h3-5,7,13,15-16,24H,6,8-12H2,1-2H3,InChI=1S/C18H30O7/c19-15(20)11-7-3-1-5-9-13-17(23)25-18(24)14-10-6-2-4-8-12-16(21)22/h1-14H2,(H,19,20)(H,21,22),InChI=1S/C18H30O7/c1-16-4-3-5-18(6-9(16)10(20)7-17(16,18)2)25-15-14(23)13(22)12(21)11(8-19)24-15/h9-15,19-23H,3-8H2,1-2H3,InChI=1S/C21H27NO4/c1-22(2)11-10-15-13-18(25-4)21(26-5)20(23)19(15)17(22)12-14-6-8-16(24-3)9-7-14/h6-9,13,17H,10-12H2,1-5H3/p+1,InChI=1S/C21H27NO4/c1-22(2)9-8-15-12-18(23)20(25-4)13-16(15)17(22)10-14-6-7-19(24-3)21(11-14)26-5/h6-7,11-13,17H,8-10H2,1-5H3/p+1,InChI=1S/C21H27NO4/c1-15-19-12-21(25-3)20(24-2)11-16(19)9-10-22(15)13-17(23)14-26-18-7-5-4-6-8-18/h4-8,11-12,15,17,23H,9-10,13-14H2,1-3H3/p+1,InChI=1S/C21H27NO4/c1-14-18(23-2)7-6-16(21(14)26-5)12-22-9-8-15-10-19(24-3)20(25-4)11-17(15)13-22/h6-7,10-11H,8-9,12-13H2,1-5H3/p+1,InChI=1S/C21H27NO4/c1-22-9-8-15-12-20(25-4)21(26-5)13-16(15)17(22)10-14-6-7-18(23-2)19(11-14)24-3/h6-7,11-13,17H,8-10H2,1-5H3/p+1,InChI=1S/C21H27NO4/c1-22-8-6-14-10-20(25-4)21(26-5)13-17(14)18-11-15(23-2)12-19(24-3)16(18)7-9-22/h10-13H,6-9H2,1-5H3/p+1 358.1991532999999,358.200490692,358.1991533,358.1991533,358.2004906920001,358.2004906920001,358.200490692,358.200490692,358.200490692,358.200490692,358.200490692,358.200490692,358.204513452,358.200490692,358.200490692,358.200490692,358.205656324,358.200490692,358.200490692,358.1991533,358.205656324,358.205656324,358.205656324,358.1991533,358.200490692,358.200490692,358.1991533,358.20386182,358.204513452,358.200490692,358.1991533,358.1991532999999,358.20128479609,358.20128479609,358.20128479609,358.20128479609,358.20128479609,358.20128479609 CNP0357466,CNP0016797,CNP0294938,CNP0120707,CNP0105030,CNP0016070,CNP0317657,CNP0016942,CNP0014294,CNP0070277,CNP0304340,CNP0007724,CNP0322787,CNP0006365,CNP0309514,CNP0214845,CNP0004269,CNP0402951,CNP0315274,CNP0182657,CNP0004481,CNP0003939,CNP0143181,CNP0359875,CNP0010996,CNP0095058,CNP0355233,CNP0074809,CNP0307578,CNP0336063,CNP0307257,CNP0199677,CNP0082400,CNP0395560,CNP0050374,CNP0037038,CNP0123663,CNP0043593 C18H30O7,C19H26N4O3,C18H30O7,C18H30O7,C19H26N4O3,C19H26N4O3,C19H26N4O3,C19H26N4O3,C19H26N4O3,C19H26N4O3,C19H26N4O3,C19H26N4O3,C24H26N2O,C19H26N4O3,C19H26N4O3,C19H26N4O3,C21H27FN2O2,C19H26N4O3,C19H26N4O3,C18H30O7,C21H27FN2O2,C21H27FN2O2,C21H27FN2O2,C18H30O7,C19H26N4O3,C19H26N4O3,C18H30O7,C16H30N4O3S,C24H26N2O,C19H26N4O3,C18H30O7,C18H30O7,C21H28NO4+,C21H28NO4+,C21H28NO4+,C21H28NO4+,C21H28NO4+,C21H28NO4+ nan,nan,nan,nan,Piperidines,nan,nan,nan,Benzimidazoles,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Diazinanes,Benzazepines,nan,nan,nan,nan,Isoquinolines and derivatives,nan,Isoquinolines and derivatives,nan,nan O=C(O)C1OC(=O)C(CCCCCCCCCCCC)C1(O)C(=O)O,O=C(O)CC1CCN(C(=O)NC(C)C)CC1CC2=NC=3C=CC=CC3N2,O=C(OC1C(OC)C(C(=O)C(OC(=O)CC(C)C)C1C(C)C)CO)C,O=C(OC)CC1OOC(OC)(CCCC2(O)OC(C(=C2)C)C)CC1C,O=C(O)CC1CCN(C(=O)CC(C)C)CC1CC2=NC=3C=NC=CC3N2,O=C(O)CC1CCN(C(=O)C(C)(C)C)CC1CC2=NC=3C=NC=CC3N2,O=C1N(C(=O)C2(N3CC(O)CC13)CN(CC(C)C)C2)CC=4C=NC=CC4,O=C(O)CC1CCN(CC1CC2=NC=3C=NC=CC3N2)C4CCOCC4,O=C(OC)C=1C=CC2=C(N=C3N2C(COC3)CNC4CCN(C)CC4)C1,O=C1N(C(=O)C2(N3CC(O)CC13)CN(CC4=NC=CC=C4)C2)CCCC,O=C1N(C(=O)C2(N3CC(O)CC13)CN(CC=4C=NC=CC4)C2)CCCC,O=C1N(C(=O)C2(N3CC(O)CC13)CN(CC=4C=CN=CC4)C2)CCCC,O=C1C=2C(=NC=3C=CC=CC3C2NCC4=CC=C(C=C4C)C)CC(C)(C)C1,OC1C(NC2CCN(C)CC2)C3OC(OC3)C1N4C=NC=5C=CC=CC54,O=C(N1CCC(NCC2N3C(=NC=4C=C(OC)C=CC43)COC2)CC1)C,O=C(N1CCC(N2CC3OCC(=O)N(CC4=NC=CC=C4)C3C2)CC1)C,FC=1C=CC(=CC1)C=2ON=C(C2)CC3CC(NC4CCOCC4)C3(C)C,O=C1NC(C(=O)NC=2C=CC=CC12)CCC(=O)NCC3N(CC)CCC3,O=C(NCCN1C=CC=2C=C(OC)C=CC21)CN3CCNC(=O)C3(C)C,O=C(O)CC(O)(C(=O)O)C(C(=O)O)CCCCCCCCCCC=C,O=C(NC1CC(CC2=NOC(=C2)CCCC)C1(C)C)C=3C=CC=C(F)C3,O=C(NC1CC(CC2=NOC(=C2)CC(C)C)C1(C)C)C=3C=CC=C(F)C3,O=C(NC1CC(CC2=NOC(=C2)C(C)(C)C)C1(C)C)C=3C=CC=C(F)C3,O=C(OC1C(OC(CO)C(O)C1O)OC(C=C)(C)CCC=C(C)C)C,O=C(NCC1N2CCC(C1)C(C3=CC(=NN3C)C=4OC=CC4)C2)COC,O=C(NC1=CC=C(C=C1)CNC2(COC2)CC3=NOC(=C3)CN(C)C)C,O=C(OC1C(C)(C)C2C(O)CC(C)C(C(=O)OC)C2(O)C1(C)CO)C,O=S(=O)(N1CC2N(CCOC2)C3(CN(C3)C4CCN(C)CC4)C1)C,O=C1NC2=CC=CC3=C2C(=CN3CC=4C=CC=CC4)C(C1)C5CCCCC5,O=C(C=1C=NC=CC1)N2CC3N(CC(O)C3)C4(C2)CN(C(=O)C(C)C)C4,O=C(O)CCCCCCCC(=O)OC(=O)CCCCCCCC(=O)O,OCC1OC(OC23CCCC4(C)C(C2)C(O)CC34C)C(O)C(O)C1O,OC=1C(OC)=C(OC)C=C2C1C(CC3=CC=C(OC)C=C3)[N+](C)(C)CC2,OC=1C=C2C(=CC1OC)C(CC3=CC=C(OC)C(OC)=C3)[N+](C)(C)CC2,OC(COC=1C=CC=CC1)C[NH+]2CCC3=CC(OC)=C(OC)C=C3C2C,O(C=1C=C2C(=CC1OC)C[NH+](CC3=CC=C(OC)C(=C3OC)C)CC2)C,O(C1=CC=C(C=C1OC)CC2C3=CC(OC)=C(OC)C=C3CC[NH+]2C)C,O(C=1C=C(OC)C2=C(C1)C=3C=C(OC)C(OC)=CC3CC[NH+](C)CC2)C 1439,1439,1439,1439,1439,1439,1439,1439,1439,1439,1439,1439,1439,1439,1439,1439,1439,1439,1439,1439,1439,1439,1439,1439,1439,1439,1439,1439,1439,1439,1439,1439,1439,1439,1439,1439,1439,1439 0.844784691321273,0.5772960087786333,0.7587546964927269,0.6257284872285531,0.5528753193276303,0.5528172897542579,0.5494488978224571,0.5486024231473863,0.5392985133357412,0.5400051176633222,0.5401790770849811,0.5402205195177747,0.5348091360858943,0.5344037049745608,0.5292219742288596,0.5276707194374923,0.5257955263472782,0.5204015639811923,0.5172328489134096,0.6409872930526668,0.5075482537691088,0.5036227856566906,0.5026293450898792,0.5581014306834732,0.4908734550639879,0.4861001228002187,0.7487336386346064,0.47671108464221007,0.4706688207234653,0.46522596378509534,1.0,0.5047443380236467,0.3829865406395566,0.36210456926908946,0.3293482134900638,0.3238290128654208,0.2908890162666238,0.28941906673329176 1.0,0.7492665692435614,0.7332017878228996,0.715763376938109,0.6647996686655673,0.5479079590097828,0.5404022601307636,0.3382652249524748 InChI=1S/C23H44O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(2)21(25)20(19-24)22(26)27-23/h20-21,24-25H,3-19H2,1-2H3,InChI=1S/C23H44O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(25)19-23(26)20-27-21(2)24/h23,26H,3-20H2,1-2H3,InChI=1S/C23H44O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(23(25)26-3)27-21(2)24/h22H,4-20H2,1-3H3,InChI=1S/C23H44O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)27-21-22(25)20-24/h9-10,22,24-25H,2-8,11-21H2,1H3,InChI=1S/C23H44O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)27-22(20-24)21-25/h9-10,22,24-25H,2-8,11-21H2,1H3,InChI=1S/C23H44O4/c1-6-7-8-9-10-11-12-13-14-21-15-20(23(24)27-21)16-22(26-19(4)5)17-25-18(2)3/h18-22H,6-17H2,1-5H3,InChI=1S/C23H44O4/c24-22(25)20-18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19-21-23(26)27/h1-21H2,(H,24,25)(H,26,27),InChI=1S/C23H44O4/c1-22(24)27-21-19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-23(25)26-2/h3-21H2,1-2H3 384.32395988799993,384.323959888,384.323959888,384.323959888,384.323959888,384.32395988799993,384.32395988799993,384.32395988799993 CNP0188902,CNP0267677,CNP0213177,CNP0083988,CNP0001933,CNP0199049,CNP0291311,CNP0312548 C23H44O4,C23H44O4,C23H44O4,C23H44O4,C23H44O4,C23H44O4,C23H44O4,C23H44O4 nan,nan,nan,nan,nan,nan,nan,nan O=C1OC(C)(CCCCCCCCCCCCCCCCC)C(O)C1CO,O=C(OCC(O)CC(=O)CCCCCCCCCCCCCCCCC)C,O=C(OC(C(=O)OC)CCCCCCCCCCCCCCCCCC)C,O=C(OCC(O)CO)CCCCCCCCCC=CCCCCCCCC,O=C(OC(CO)CO)CCCCCCCCCC=CCCCCCCCC,O=C1OC(CCCCCCCCCC)CC1CC(OC(C)C)COC(C)C,O=C(O)CCCCCCCCCCCCCCCCCCCCCC(=O)O,O=C(OCCCCCCCCCCCCCCCCCCCC(=O)OC)C 1682,1682,1682,1682,1682,1682,1682,1682 1.0,0.8863204539984676,0.8739154396218761,0.8640865034725052,0.840353023015624,0.7821690486189486,0.7924173509437727,0.6927396814045639 1.0,0.9645031519817056,0.9014775841321736,0.8776266010603208,0.847001791672898,0.809916950717464,0.7666793749219244,0.7666793749219244,0.759673783967622,0.3320867660231932,0.311411628244825,0.2494446193054061 InChI=1S/C22H42O4/c1-6-11-12-17(7-2)13-18(8-3)15-22(10-5)16-19(9-4)20(25-26-22)14-21(23)24/h17-20H,6-16H2,1-5H3,(H,23,24),InChI=1S/C22H42O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(19-22(24)25)26-20(2)23/h21H,3-19H2,1-2H3,(H,24,25),InChI=1S/C22H42O4/c1-7-11-12-17(5)13-18(8-2)15-22(10-4)16-19(9-3)20(25-26-22)14-21(23)24-6/h17-20H,7-16H2,1-6H3,InChI=1S/C22H42O4/c1-3-4-5-6-9-12-15-20(2)16-13-10-7-8-11-14-17-22(25)26-19-21(24)18-23/h16,21,23-24H,3-15,17-19H2,1-2H3,InChI=1S/C22H42O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(22(24)25-3)26-20(2)23/h21H,4-19H2,1-3H3,InChI=1S/C22H42O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20(23)17-24-18-21-19-25-22(2,3)26-21/h14-15,20-21,23H,4-13,16-19H2,1-3H3,InChI=1S/C22H42O4/c1-19(2)13-7-5-11-17-25-21(23)15-9-10-16-22(24)26-18-12-6-8-14-20(3)4/h19-20H,5-18H2,1-4H3,InChI=1S/C22H42O4/c1-3-5-7-9-11-15-19-25-21(23)17-13-14-18-22(24)26-20-16-12-10-8-6-4-2/h3-20H2,1-2H3,InChI=1S/C22H42O4/c1-5-9-13-19(7-3)17-25-21(23)15-11-12-16-22(24)26-18-20(8-4)14-10-6-2/h19-20H,5-18H2,1-4H3,InChI=1S/C22H42O4/c1-21(23)26-20-18-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-19-22(24)25/h2-20H2,1H3,(H,24,25),InChI=1S/C22H42O4/c23-21(24)19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22(25)26/h1-20H2,(H,23,24)(H,25,26),InChI=1S/C22H42O4/c1-25-21(23)19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-22(24)26-2/h3-20H2,1-2H3 370.308309824,370.308309824,370.308309824,370.308309824,370.308309824,370.308309824,370.308309824,370.308309824,370.308309824,370.30830982399993,370.30830982399993,370.30830982399993 CNP0175441,CNP0368273,CNP0200441,CNP0339158,CNP0127477,CNP0225009,CNP0341571,CNP0343302,CNP0163215,CNP0381051,CNP0104073,CNP0158561 C22H42O4,C22H42O4,C22H42O4,C22H42O4,C22H42O4,C22H42O4,C22H42O4,C22H42O4,C22H42O4,C22H42O4,C22H42O4,C22H42O4 nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan O=C(O)CC1OOC(CC)(CC(CC)CC(CC)CCCC)CC1CC,O=C(O)CC(OC(=O)C)CCCCCCCCCCCCCCCCC,O=C(OC)CC1OOC(CC)(CC(CC)CC(C)CCCC)CC1CC,O=C(OCC(O)CO)CCCCCCCC=C(C)CCCCCCCC,O=C(OC(C(=O)OC)CCCCCCCCCCCCCCCCC)C,OC(COCC1OC(OC1)(C)C)CC=CCCCCCCCCCCC,O=C(OCCCCCC(C)C)CCCCC(=O)OCCCCCC(C)C,O=C(OCCCCCCCC)CCCCC(=O)OCCCCCCCC,O=C(OCC(CC)CCCC)CCCCC(=O)OCC(CC)CCCC,O=C(O)CCCCCCCCCCCCCCCCCCCOC(=O)C,O=C(O)CCCCCCCCCCCCCCCCCCCCC(=O)O,O=C(OC)CCCCCCCCCCCCCCCCCCC(=O)OC 1532,1532,1532,1532,1532,1532,1532,1532,1532,1532,1532,1532 1.0,0.9976020298722429,0.9482496877633242,0.9583008208031067,0.9428254031280924,0.8845585655030943,0.9038727310963741,0.9104381267150184,0.89447856152293,0.7095660361433425,0.7191932363515713,0.6807171738525093 1.0 InChI=1S/C22H41NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(24)23-19(22(27)28)17-18-21(25)26/h19H,2-18H2,1H3,(H,23,24)(H,25,26)(H,27,28) CCMSLIB00010010776 Carboxylic acids and derivatives CCCCCCCCCCCCCCCCC(NC(C(O)=O)CCC(O)=O)=O 1826 1.0 1.0 InChI=1S/C24H45NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(26)25-21(24(29)30)19-20-23(27)28/h21H,2-20H2,1H3,(H,25,26)(H,27,28)(H,29,30) CCMSLIB00010010805 Carboxylic acids and derivatives CCCCCCCCCCCCCCCCCCC(NC(C(O)=O)CCC(O)=O)=O 1905 1.0 1.0,0.960964490143534,0.957373962700005,0.9407675678140892,0.9281767221557288,0.9246628225784674,0.9143025500080532,0.9141847915011454,0.9114369361151148,0.9057044580747258,0.870804953241503,0.8628336617657079,0.8496451633243172,0.8412813292663213,0.8397705329598043,0.8397705329598043,0.8350906593731569,0.8349766179383634,0.8311333589787578,0.8166090317208003,0.7871000002699603,0.7777044882995107,0.7713143126958386,0.7689009343679922,0.7365138121344287,0.7365138121344287,0.7348922652859733,0.7328488789812432,0.723762123648437,0.7102093679411549,0.7088360893699955,0.6952965357260057,0.6904745565988062,0.6899346537579313,0.6844043646774463,0.678726098083917,0.6737976307350066,0.6732530637393547,0.6715182586083114,0.6712419804173093,0.6689427368148345,0.6688390145951922,0.6671620740899566,0.6561208068895774,0.6561208068895774,0.654821180420412,0.6447978441793585,0.639005953155594,0.6387677765398707,0.6345953910388984,0.6327186016622939,0.6313292491755066,0.6285871248746728,0.628500949220496,0.628500949220496,0.626277151770628,0.6104888059729785,0.6083198413374269,0.6076684115442795,0.5997162530827407,0.5994572824398269,0.589774376613391,0.5752676639835452,0.5752620234784627,0.5666084959454674,0.5616713478302674,0.5514598526725111,0.5473398744490356,0.5442098967318887,0.5399155443997566,0.525600586292912,0.4966186728740367,0.4909137048676207,0.4871271649999544,0.4830994155094607,0.4825888351177601,0.4821472232964065,0.4770310444990397,0.4710272668173249,0.468008941608779,0.4603997221263166,0.4592150897267382,0.4530124886034468,0.4152730546299489,0.3955924982156299,0.3521942229223402 InChI=1S/C25H30O7/c1-6-13(2)23(27)30-12-17(9-10-26)25(29)31-19-11-15(4)18-8-7-14(3)20(18)22-21(19)16(5)24(28)32-22/h6-7,9,18-22,26H,4-5,8,10-12H2,1-3H3,InChI=1S/C23H27FN4O4/c24-15-6-8-16(9-7-15)25-23(30)26-19-18-14-31-22(32-18)20(21(19)29)28-12-10-27(11-13-28)17-4-2-1-3-5-17/h1-9,18-22,29H,10-14H2,(H2,25,26,30),InChI=1S/C25H30O7/c1-14(2)6-7-16-8-9-19(27)18(12-26)22(16)24(30)17-10-15(3)11-20(23(17)29)32-13-21(28)25(4,5)31/h6,8-12,21,27-29,31H,7,13H2,1-5H3,InChI=1S/C26H26N4O3/c1-26-24-19(20-13-17(33-2)7-8-22(20)28-24)10-12-30(26)23(31)15-29(25(26)32)11-9-16-14-27-21-6-4-3-5-18(16)21/h3-8,13-14,27-28H,9-12,15H2,1-2H3,InChI=1S/C25H30O7/c1-5-7-16-9-20-21(28-14-27-20)10-19(16)31-23(3,4)22-13-24-11-17(8-6-2)18(26)12-25(24,32-22)30-15-29-24/h5-6,9-10,17,22H,1-2,7-8,11-15H2,3-4H3,InChI=1S/C25H30O7/c1-6-18(4)23(26)31-16-21(8-3)25(28)32-17-20(7-2)24(27)30-15-9-10-19-11-13-22(29-5)14-12-19/h6-14H,15-17H2,1-5H3,InChI=1S/C26H26N4O3/c1-2-3-12-30-23(31)21-20(13-15-14-27-18-10-6-4-8-16(15)18)29-26(22(21)24(30)32)17-9-5-7-11-19(17)28-25(26)33/h4-11,14,20-22,27,29H,2-3,12-13H2,1H3,(H,28,33),InChI=1S/C25H30O7/c1-6-11(2)22(27)32-19-18-14(5)21(26)25(29)20-17-13(4)8-7-12(3)15(17)9-16(31-23(19)28)24(18,20)10-30-25/h7-8,11,16,18-21,26,29H,5-6,9-10H2,1-4H3,InChI=1S/C26H26N4O3/c31-25(29-16-20-8-5-11-33-20)24(13-19-15-27-22-10-4-3-9-21(19)22)30-26(32)23-12-17-6-1-2-7-18(17)14-28-23/h1-11,15,23-24,27-28H,12-14,16H2,(H,29,31)(H,30,32),InChI=1S/C26H26N4O3/c1-3-14(2)30-23(31)21-20(12-15-13-27-18-10-6-4-8-16(15)18)29-26(22(21)24(30)32)17-9-5-7-11-19(17)28-25(26)33/h4-11,13-14,20-22,27,29H,3,12H2,1-2H3,(H,28,33),InChI=1S/C26H26N4O3/c31-24(16-23-26(33)27-22-11-4-3-10-21(22)25(32)28-23)30-14-12-29(13-15-30)17-19-8-5-7-18-6-1-2-9-20(18)19/h1-11,23H,12-17H2,(H,27,33)(H,28,32),InChI=1S/C25H30O7/c1-16-14-29-25(13-21(16)31-22(26)11-8-17-6-4-3-5-7-17)24(15-30-24)19-10-9-18(23(27)28-2)12-20(19)32-25/h3-8,11,16,18-21H,9-10,12-15H2,1-2H3,InChI=1S/C26H26N4O3/c1-15-23-19(17-10-4-6-12-20(17)28-23)14-22-25(32)30(26(33)29(15)22)21-13-7-5-11-18(21)24(31)27-16-8-2-3-9-16/h4-7,10-13,15-16,22,28H,2-3,8-9,14H2,1H3,(H,27,31),InChI=1S/C26H26N4O3/c1-30-16-21(27-24(31)13-17-7-11-22(32-2)12-8-17)15-23(30)26-28-25(29-33-26)20-10-9-18-5-3-4-6-19(18)14-20/h3-12,14,21,23H,13,15-16H2,1-2H3,(H,27,31),InChI=1S/C26H26N4O3/c1-26-22-18(17-10-4-6-12-20(17)28-22)14-15-29(26)25(33)30(24(26)32)21-13-7-5-11-19(21)23(31)27-16-8-2-3-9-16/h4-7,10-13,16,28H,2-3,8-9,14-15H2,1H3,(H,27,31),InChI=1S/C26H26N4O3/c1-26-22-20(19-11-4-5-12-21(19)28-22)13-14-29(26)25(33)30(24(26)32)18-10-6-7-16(15-18)23(31)27-17-8-2-3-9-17/h4-7,10-12,15,17,28H,2-3,8-9,13-14H2,1H3,(H,27,31),InChI=1S/C24H30N2O4S/c1-24(28)10-11-26(14-16-8-9-18-19(13-16)30-15-29-18)21(20-7-4-12-31-20)22(24)25-23(27)17-5-2-3-6-17/h4,7-9,12-13,17,21-22,28H,2-3,5-6,10-11,14-15H2,1H3,(H,25,27),InChI=1S/C26H26N4O3/c1-26-22-20(19-8-4-5-9-21(19)28-22)14-15-29(26)25(33)30(24(26)32)18-12-10-16(11-13-18)23(31)27-17-6-2-3-7-17/h4-5,8-13,17,28H,2-3,6-7,14-15H2,1H3,(H,27,31),InChI=1S/C25H30O7/c1-14-18-5-7-23(2)22(15-6-8-30-13-15)31-21(28)12-25(14,23)32-19-11-17(26)9-16(24(18,19)3)10-20(27)29-4/h6,8,13,16,18-19,22H,1,5,7,9-12H2,2-4H3,InChI=1S/C23H28ClN5O2/c24-18-5-1-3-16(9-18)12-26-19-10-21-23(31)28-14-20(29(21)15-19)6-7-22(30)27-13-17-4-2-8-25-11-17/h1-5,8-9,11,19-21,26H,6-7,10,12-15H2,(H,27,30)(H,28,31)/p+1,InChI=1S/C26H26N4O3/c1-17(31)27-22-9-7-19(8-10-22)23-11-12-24-20-13-18(15-30(24)25(23)32)14-29(16-20)26(33)28-21-5-3-2-4-6-21/h2-12,18,20H,13-16H2,1H3,(H,27,31)(H,28,33),InChI=1S/C23H30N4O3S/c1-30-13-9-10-16-15(11-13)14-5-4-6-17(21(14)25-16)24-20(28)8-3-2-7-19-22-18(12-31-19)26-23(29)27-22/h9-11,17-19,22,25H,2-8,12H2,1H3,(H,24,28)(H2,26,27,29),InChI=1S/C24H36Cl2O3/c1-13-10-19-17-11-20(25)24(26)12-16(29-15(3)28)6-9-23(24,5)18(17)7-8-22(19,4)21(13)14(2)27/h13,16-21H,6-12H2,1-5H3,InChI=1S/C25H30O7/c1-13(2)5-10-16-22(29)17(11-20(28)25(3,4)31)24-21(23(16)30)18(27)12-19(32-24)14-6-8-15(26)9-7-14/h5-9,19-20,26,28-31H,10-12H2,1-4H3,InChI=1S/C25H30O7/c1-8-12(3)22(27)30-17-11-15(6)18-16(26)10-14(5)19(18)21-20(17)25(7,24(29)31-21)32-23(28)13(4)9-2/h8-10,17,19-21H,11H2,1-7H3,InChI=1S/C25H30O7/c1-8-13(4)23(28)32-25(7)21-17(30-18(27)9-12(2)3)11-15(6)19-16(26)10-14(5)20(19)22(21)31-24(25)29/h8-10,17,20-22H,11H2,1-7H3,InChI=1S/C26H26N4O3/c31-25(19-10-11-19)28-21-14-32-24-22(15-33-23(21)24)30-26-27-13-12-20(29-26)18-8-6-17(7-9-18)16-4-2-1-3-5-16/h1-9,12-13,19,21-24H,10-11,14-15H2,(H,28,31)(H,27,29,30),InChI=1S/C25H30O7/c1-13-16-12-22(7)14(2)24(18(27)30-15(3)25(24,29)19(28)32-22)21(16,6)10-11-23(13)9-8-17(26)31-20(23,4)5/h8-9,15,29H,2,10-12H2,1,3-7H3,InChI=1S/C23H27FN4O4/c24-15-7-3-6-14(10-15)22(31)27-9-8-17-19(27)23(32)28-12-16(11-18(28)21(30)26-17)25-20(29)13-4-1-2-5-13/h3,6-7,10,13,16-19H,1-2,4-5,8-9,11-12H2,(H,25,29)(H,26,30),InChI=1S/C20H30N2O9/c1-9(2)6-12(22-19(29)18(28)17(27)11(21)8-15(25)26)14(24)7-10-4-3-5-13(23)16(10)20(30)31/h3-5,9,11-12,14,17-18,23-24,27-28H,6-8,21H2,1-2H3,(H,22,29)(H,25,26)(H,30,31),InChI=1S/C26H26N4O3/c31-23(27-16-17-6-5-15-33-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1.0,0.9993922200521542,0.9092171004118962,0.8235184401323199,0.5163031847892556,0.4956271761309505 InChI=1S/C27H52O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27(30)31-25-26(29)24-28/h9-10,26,28-29H,2-8,11-25H2,1H3,InChI=1S/C27H52O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27(30)31-26(24-28)25-29/h9-10,26,28-29H,2-8,11-25H2,1H3,InChI=1S/C27H52O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25(28)26(29)27(30)31-24/h24-26,28-29H,2-23H2,1H3,InChI=1S/C27H52O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-26(27(29)30-3)31-25(2)28/h26H,4-24H2,1-3H3,InChI=1S/C27H52O4/c1-3-30-26(28)24-22-20-18-16-14-12-10-8-6-5-7-9-11-13-15-17-19-21-23-25-27(29)31-4-2/h3-25H2,1-2H3,InChI=1S/C27H52O4/c1-5-7-9-11-12-13-14-15-16-17-19-20-22-25(27(29)30-4)26(31-24(3)28)23-21-18-10-8-6-2/h25-26H,5-23H2,1-4H3 440.386560144,440.386560144,440.38656014399993,440.386560144,440.38656014399993,440.386560144 CNP0347112,CNP0001928,CNP0227935,CNP0275250,CNP0298974,CNP0156296 C27H52O4,C27H52O4,C27H52O4,C27H52O4,C27H52O4,C27H52O4 nan,nan,nan,nan,nan,nan O=C(OCC(O)CO)CCCCCCCCCCCCCC=CCCCCCCCC,O=C(OC(CO)CO)CCCCCCCCCCCCCC=CCCCCCCCC,O=C1OC(CCCCCCCCCCCCCCCCCCCCCCC)C(O)C1O,O=C(OC(C(=O)OC)CCCCCCCCCCCCCCCCCCCCCC)C,O=C(OCC)CCCCCCCCCCCCCCCCCCCCCC(=O)OCC,O=C(OC(CCCCCCC)C(C(=O)OC)CCCCCCCCCCCCCC)C 1929,1929,1929,1929,1929,1929 0.9997170492145344,1.0,0.9492781841853416,0.9078063826215591,0.761685843179549,0.745364280389418 1.0,0.9988494497878244,0.9454138507722776,0.9422916233020148,0.9161452125802124,0.906957276496018,0.8966956536685897,0.8805538537985519,0.8732872666124081,0.8728801779792414,0.8653328452771315,0.8536668496317121,0.8411944939797547,0.8356807228006724,0.8281613161559015,0.8268220626615398,0.8210766864291579,0.8203340254041487,0.8019077384092954,0.8015115280107046,0.7855152191903396,0.7810868128798799,0.7778001931323856,0.7570039799310717,0.7556229239074702,0.7550383388047751,0.7493409949704563,0.7460700920631327,0.7445892577900943,0.7410086345954906,0.7382252385640012,0.7373179929406507,0.7352067696659829,0.7310883693458943,0.7275867299409208,0.7244170235262994,0.7230133173366854,0.7186753770320602,0.7102392444112112,0.7069234031102246,0.6764515872384789,0.659275146672999,0.6492307809217578,0.6376295829317966,0.6359614970092796,0.6164255074763769,0.6102863280314663,0.6085757230642419,0.6041743207928434,0.6006773864108114,0.5967568753481974,0.5644230315977282,0.5545760576539395,0.4596535845613007 InChI=1S/C15H15ClN2O3/c1-2-5-21-10-7-13-14(19)17-12-6-9(16)3-4-11(12)15(20)18(13)8-10/h2-4,6,10,13H,1,5,7-8H2,(H,17,19),InChI=1S/C15H15ClN2O3/c1-2-7-21-12-5-6-18-13(12)14(19)17-11-8-9(16)3-4-10(11)15(18)20/h2-4,8,12-13H,1,5-7H2,(H,17,19),InChI=1S/C15H14O7/c1-15(19)13(17)12(22-14(15)18)8-5-7-3-4-11(16)21-9(7)6-10(8)20-2/h3-6,12-13,17,19H,1-2H3,InChI=1S/C15H15ClN2O3/c1-15(14(20)21)13-10(6-7-18(15)12(19)8-16)9-4-2-3-5-11(9)17-13/h2-5,17H,6-8H2,1H3,(H,20,21),InChI=1S/C15H14O7/c1-7(16)13-9-5-8(3-4-12(18)19)22-15(20)14(9)10(17)6-11(13)21-2/h3-4,6,8,17H,5H2,1-2H3,(H,18,19),InChI=1S/C15H14O7/c1-22-12(19)6-11(18)15(21)8-5-10(17)13-7(14(8)20)3-2-4-9(13)16/h2-5,11,15-16,18,21H,6H2,1H3,InChI=1S/C15H14O7/c1-22-11(18)6-7(16)5-9-13(19)8-3-2-4-10(17)12(8)15(21)14(9)20/h2-4,7,16-17,20H,5-6H2,1H3,InChI=1S/C15H14O7/c1-15(21)6-12(18)10(16)5-9(15)8-3-7(22-2)4-11(17)13(8)14(19)20/h3-6,17-18,21H,1-2H3,(H,19,20),InChI=1S/C15H14O7/c1-6-3-8(16)7-5-21-10-4-9(17)14(20-2)12(15(18)19)11(10)13(7)22-6/h4,6,17H,3,5H2,1-2H3,(H,18,19),InChI=1S/C15H14O7/c1-6-12-10(15(20,13(6)18)14(19)21-2)11(17)9-7(16)4-3-5-8(9)22-12/h3-6,10,12,16,20H,1-2H3,InChI=1S/C15H14O7/c1-21-14(19)15(20)10(17)6-5-9-12(15)13(18)11-7(16)3-2-4-8(11)22-9/h2-4,10,16-17,20H,5-6H2,1H3,InChI=1S/C15H14O7/c1-6-3-7-4-8(16)12(13(17)11(7)15(19)21-6)9-5-10(20-2)14(18)22-9/h3-4,9-10,16-17H,5H2,1-2H3,InChI=1S/C15H14O7/c1-3-6-10-15(22-11(6)16)5-4-7-8(12(17)19-2)13(18)21-14(20-10)9(7)15/h3-5,7,9-10,14,18H,1-2H3,InChI=1S/C15H15ClN2O3/c1-9(19)14-12(15(20)18-7-2-8-18)13(17-21-14)10-3-5-11(16)6-4-10/h3-6,9,19H,2,7-8H2,1H3,InChI=1S/C15H15ClN2O3/c1-9(19)12-13(10-3-5-11(16)6-4-10)17-21-14(12)15(20)18-7-2-8-18/h3-6,9,19H,2,7-8H2,1H3,InChI=1S/C15H14O7/c1-7(14(19)21-2)5-11(17)9-6-8-3-4-10(16)12(18)13(8)22-15(9)20/h3-6,11,16-18H,1-2H3,InChI=1S/C15H14O7/c1-6-3-7(16)10-9(4-6)22-13-8(17)5-15(20,14(19)21-2)11(13)12(10)18/h3-4,8,16-17,20H,5H2,1-2H3,InChI=1S/C15H14O7/c1-15(2,18)11(16)6-19-13-8-3-4-12(17)22-9(8)5-10-14(13)21-7-20-10/h3-5,18H,6-7H2,1-2H3,InChI=1S/C15H14O7/c16-8-3-1-7(2-4-8)5-9-11-12(21-13(9)17)10-6-20-14(18)15(11,19)22-10/h1-5,10-12,14,16,18-19H,6H2,InChI=1S/C13H14N4O3S/c1-8(14-10-11(18)15-13(21)17-16-10)12(19)20-7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,14,16)(H2,15,17,18,21),InChI=1S/C15H14O7/c1-7-5-10(18)20-13(7)14(6-16)15(22-14)12(19)11-8(17)3-2-4-9(11)21-15/h2-4,7,13,16-17H,5-6H2,1H3,InChI=1S/C15H15ClN2O3/c1-8(19)14-12(15(20)17-11-6-7-11)13(18-21-14)9-2-4-10(16)5-3-9/h2-5,8,11,19H,6-7H2,1H3,(H,17,20),InChI=1S/C19H15O2P/c20-14-15-8-7-13-18(19(15)21)22(16-9-3-1-4-10-16)17-11-5-2-6-12-17/h1-14,21H,InChI=1S/C15H14O7/c16-7-1-2-8(17)12-11(7)9(18)5-14(13(19)20)4-3-10-21-6-15(12,14)22-10/h1-2,10,16-17H,3-6H2,(H,19,20),InChI=1S/C15H14O7/c1-7(16)9(5-14(20)21-2)12-6-11(19)15-10(18)3-8(17)4-13(15)22-12/h3-4,6,9,17-18H,5H2,1-2H3,InChI=1S/C15H14O7/c1-17-10-6-11(16)22-13(14(10)19-3)8-4-5-9-15(12(8)18-2)21-7-20-9/h4-6H,7H2,1-3H3,InChI=1S/C15H14O7/c1-6(16)4-7-12(18)11-10(14(20)15(7)22-3)8(17)5-9(21-2)13(11)19/h5,18,20H,4H2,1-3H3,InChI=1S/C15H15ClN2O3/c1-8(19)12-13(9-2-4-10(16)5-3-9)18-21-14(12)15(20)17-11-6-7-11/h2-5,8,11,19H,6-7H2,1H3,(H,17,20),InChI=1S/C15H14O7/c1-6-9(16)7-8(10(17)11(6)18-2)13(20-4)15-14(12(7)19-3)21-5-22-15/h5H2,1-4H3,InChI=1S/C15H14O7/c1-20-14-6-3-8(17)15(21-2)13(19)11(6)12(18)10-7(14)5-22-9(10)4-16/h3,5,14,16-17,19H,4H2,1-2H3,InChI=1S/C18H13NO4/c1-11(19-14-7-4-6-13(9-14)17(20)21)15-10-12-5-2-3-8-16(12)23-18(15)22/h2-10H,1H3,(H,20,21)/p-1,InChI=1S/C15H14O7/c1-6(17)3-7-8(5-16)14(20)11-9(18)4-10(22-2)15(21)12(11)13(7)19/h3-4,8,16,19-20H,5H2,1-2H3,InChI=1S/C15H14O7/c1-6(17)8(5-16)7-3-9(18)12-10(19)4-11(22-2)15(21)13(12)14(7)20/h3-4,8,16,19,21H,5H2,1-2H3,InChI=1S/C15H14O7/c1-15(20)4-6-7(5-22-15)13(18)10-8(16)3-9(21-2)14(19)11(10)12(6)17/h3,17-18,20H,4-5H2,1-2H3,InChI=1S/C18H13NO4/c20-17(21)9-8-12-4-3-5-13(10-12)19-15-11-18(22)23-16-7-2-1-6-14(15)16/h1-11,19H,(H,20,21)/p-1,InChI=1S/C15H14O7/c1-6(16)4-7-12(17)11-10(15(20)13(7)18)8(21-2)5-9(22-3)14(11)19/h5,18-19H,4H2,1-3H3,InChI=1S/C15H14O7/c1-6-3-10(17)14-13(19)11-8(4-7(20-2)5-9(11)16)12(18)15(14,21-6)22-14/h3-5,12-13,16,18-19H,1-2H3,InChI=1S/C15H14O7/c1-7-6-20-13(11(7)17)3-4-14-8(2)5-9(16)21-15(14,19)10(13)12(18)22-14/h5-6,10,19H,3-4H2,1-2H3,InChI=1S/C15H14O7/c1-6(17)3-7-8(5-16)14(20)11-9(18)4-10(22-2)15(21)12(11)13(7)19/h4,16,18,21H,3,5H2,1-2H3,InChI=1S/C15H14O7/c1-15(20)4-6-7(5-22-15)13(18)10-8(16)3-9(21-2)14(19)11(10)12(6)17/h3,16,19-20H,4-5H2,1-2H3,InChI=1S/C15H14O7/c1-6(16)10-13(18)11-8(12(17)14(10)19)4-7(15(20)22-3)5-9(11)21-2/h4-5,17-19H,1-3H3,InChI=1S/C15H14O7/c16-7-1-2-8-11(5-7)22-15(14(21)12(8)19)6-3-9(17)13(20)10(18)4-6/h1-5,12,14-21H,InChI=1S/C13H14N4O3S/c18-10-7-20-11-9(6-19-12(10)11)17-13(14-15-16-17)21-8-4-2-1-3-5-8/h1-5,9-12,18H,6-7H2,InChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/p-1,InChI=1S/C12H18O7S/c13-11-6-5-9(8-12(14)15)10(11)4-2-1-3-7-19-20(16,17)18/h1-2,9-10H,3-8H2,(H,14,15)(H,16,17,18),InChI=1S/C15H14O7/c1-2-21-15(20)13-4-3-9(22-13)7-12(19)14-10(17)5-8(16)6-11(14)18/h3-6,16-18H,2,7H2,1H3,InChI=1S/C15H14O7/c16-8-1-6-4-11(19)15(22-14(6)12(20)5-8)7-2-9(17)13(21)10(18)3-7/h1-3,5,11,15-21H,4H2,InChI=1S/C15H14O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,13-21H,InChI=1S/C15H14O7/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6/h1-4,12,15-21H,5H2,InChI=1S/C15H14O7/c16-6-1-9(17)7-3-13(21)15(22-14(7)2-6)8-4-11(19)12(20)5-10(8)18/h1-2,4-5,13,15-21H,3H2,InChI=1S/C15H14O7/c16-8-3-1-6(5-10(8)18)14-13(21)11(19)7-2-4-9(17)12(20)15(7)22-14/h1-5,11,13-14,16-21H,InChI=1S/C15H14O7/c16-8-3-1-7(2-4-8)13(20)15(22)14(21)12-10(18)5-9(17)6-11(12)19/h1-6,13,15-20,22H,InChI=1S/C15H14O7/c16-8-2-3-9(11(18)6-8)14(21)15(22)13(20)7-1-4-10(17)12(19)5-7/h1-6,13,15-20,22H,InChI=1S/C13H14N4O3S/c1-9-7-8-14-13(15-9)17-21(19,20)12-5-3-11(4-6-12)16-10(2)18/h3-8H,1-2H3,(H,16,18)(H,14,15,17) 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CNP0038487,CNP0405532,CNP0124968,CNP0393980,CNP0143282,CNP0351433,CNP0288812,CNP0350954,CNP0201478,CNP0266175,CNP0321290,CNP0109033,CNP0281242,CNP0017206,CNP0017231,CNP0132574,CNP0253013,CNP0296324,CNP0263727,CNP0008963,CNP0424440,CNP0007998,CNP0065525,CNP0329081,CNP0204060,CNP0171196,CNP0334787,CNP0356859,CNP0316048,CNP0073669,CNP0053721,CNP0234286,CNP0137510,CNP0298955,CNP0039317,CNP0137736,CNP0339794,CNP0077872,CNP0239802,CNP0227325,CNP0435447,CNP0187399,CNP0041934,CNP0083313,CNP0112447,CNP0141540,CNP0402889,CNP0295674,CNP0162539,CNP0131445,CNP0144958,CNP0409593,CNP0132004,CNP0348434 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CNP0326913,CNP0206602,CNP0268334,CNP0200597,CNP0263020,CNP0292876,CNP0311627,CNP0183179,CNP0195575,CNP0159732,CNP0239761,CNP0182516,CNP0316772,CNP0103181,CNP0167535,CNP0144305,CNP0228781,CNP0124638,CNP0272505,CNP0361595,CNP0106080,CNP0420454,CNP0072077,CNP0178591,CNP0072826,CNP0276789,CNP0259985,CNP0196001,CNP0307952,CNP0322767,CNP0313082,CNP0140737,CNP0160014,CNP0268912,CNP0301095,CNP0379341,CNP0425536,CNP0251492,CNP0118558,CNP0157736,CNP0384113,CNP0195215,CNP0197568,CNP0376328,CNP0309930,CNP0265772,CNP0176924,CNP0386891,CNP0153898,CNP0089950,CNP0223961,CNP0267054,CNP0195404,CNP0277194,CNP0269056,CNP0188320,CNP0065337,CNP0294542,CNP0040660,CNP0177820,CNP0402220,CNP0423853,CNP0235644,CNP0303240,CNP0426746,CNP0140545,CNP0331202,CNP0424507,CNP0425794,CNP0397423,CNP0170124,CNP0219775,CNP0162959,CNP0186583,CNP0241021,CNP0398129,CNP0394775,CNP0224109,CNP0310817,CNP0214695,CNP0086662,CNP0382250,CNP0053821,CNP0143849,CNP0283464,CNP0027650,CNP0181811,CNP0142508,CNP0208224,CNP0399089,CNP0282507,CNP0115544,CNP0301746,CNP0361407,CNP0061553,CNP0077324,CNP0280425,CNP0133755,CNP0216349,CNP0062702,CNP0403051,CNP0392624,CNP0161502,CNP0313381,CNP0112870,CNP0215709,CNP0103396,CNP0026444,CNP0431325,CNP0157734,CNP0014989,CNP0179691,CNP0005140,CNP0390587,CNP0282123,CNP0325400,CNP0354550,CNP0006221,CNP0006224,CNP0078967,CNP0117734,CNP0265921,CNP0225174,CNP0398098,CNP0394141,CNP0014279,CNP0262143,CNP0184405,CNP0331402,CNP0202076,CNP0310281,CNP0078242,CNP0285847,CNP0201239,CNP0248261,CNP0334826,CNP0240857,CNP0197133,CNP0267299,CNP0416342,CNP0359700,CNP0166008,CNP0240667,CNP0146556,CNP0104565,CNP0308766,CNP0014691,CNP0109758,CNP0149053 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nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,Carboxylic acids and derivatives,nan,nan,nan,nan,Carboxylic acids and derivatives,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Coumarins and derivatives,nan,nan,nan,nan,nan,nan,Lactones,Piperazinopiperidines,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Lactones,nan,nan,nan,nan,Carboxylic acids and derivatives,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Diazanaphthalenes,nan,nan,nan,nan,nan,Naphthopyrans,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Organooxygen compounds,Lupin alkaloids,nan,nan,nan,nan,nan,Indoles and derivatives,nan,nan,nan,nan,nan,Benzodiazepines,nan,nan,nan,nan,Benzofurans,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Benzene and substituted derivatives,nan,nan,nan,nan,nan,nan,nan,nan 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CNP0118552,CNP0168380,CNP0058266,CNP0307928,CNP0351779,CNP0373388,CNP0022145,CNP0025572,CNP0427864,CNP0053344,CNP0027546,CNP0025143,CNP0046550,CNP0304347,CNP0142894,CNP0168651,CNP0052941,CNP0044304,CNP0029692,CNP0040957,CNP0163983,CNP0067686,CNP0047683,CNP0193441,CNP0337002,CNP0399338,CNP0277833,CNP0045102,CNP0059989,CNP0188639,CNP0040047,CNP0345027,CNP0177323,CNP0425385,CNP0074197,CNP0138706,CNP0399191,CNP0401683,CNP0179821,CNP0078581,CNP0311701,CNP0133157,CNP0149055,CNP0011961,CNP0191713,CNP0244111,CNP0145574,CNP0392869,CNP0404536,CNP0405585,CNP0012668,CNP0110775,CNP0364541,CNP0298012,CNP0389330,CNP0336311 C22H20NO6-,C22H20NO6-,C22H20NO6-,C19H22O9,C19H22O9,C17H22N4O5S,C22H20NO6-,C22H20NO6-,C19H22O9,C22H20NO6-,C22H20NO6-,C22H20NO6-,C22H20NO6-,C19H22O9,C19H22O9,C22H20NO6-,C22H20NO6-,C22H20NO6-,C22H20NO6-,C22H20NO6-,C19H22O9,C22H20NO6-,C22H20NO6-,C19H22O9,C22H20NO6-,C19H22O9,C20H18N4O5,C22H20NO6-,C22H20NO6-,C19H22O9,C20H18N4O5,C25H18N2O3,C19H22O9,C19H22O9,C19H22O9,C19H22O9,C19H22O9,C19H22O9,C19H22O9,C19H22O9,C20H18N4O5,C19H22O9,C19H22O9,C20H18F4N2O2,C19H22O9,C19H22O9,C19H22O9,C25H18N2O3,C20H18N4O5,C20H18N4O5,C17H22N4O5S,C22H20NO6+,C19H22O9,C20H19ClN6O,C16H26O9S,C23H23O4P nan,nan,nan,nan,nan,nan,nan,Carboxylic acids and derivatives,nan,Carboxylic acids and derivatives,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Coumarins and derivatives,nan,nan,nan,nan,nan,nan,nan,nan,nan,Naphthopyrans,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan 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594.3184743279099,594.319268432,594.330501812,594.316583064,594.3192684320001,594.330501812,594.3192684320001,594.318868808,594.3188688079999,594.319268432,594.3192684320001,594.3192684320001,594.3192684320001,594.324628584,594.3192684320001,594.3192684320001,594.3192684320001,594.320605824,594.3192684320001,594.3188688079999,594.318868808,594.320605824,594.3251416599999,594.32263956,594.32263956 CNP0008447,CNP0365410,CNP0273823,CNP0310086,CNP0127393,CNP0369569,CNP0227753,CNP0430264,CNP0429170,CNP0218517,CNP0090203,CNP0168582,CNP0256147,CNP0237601,CNP0079674,CNP0241178,CNP0108113,CNP0426986,CNP0270113,CNP0426978,CNP0433156,CNP0077778,CNP0169887,CNP0271034,CNP0294482 C33H44N3O7-,C35H46O8,C34H46N2O7,C31H42N6O6,C35H46O8,C34H46N2O7,C35H46O8,C25H44F2N6O8,C25H44F2N6O8,C35H46O8,C35H46O8,C35H46O8,C35H46O8,C41H42N2O2,C35H46O8,C35H46O8,C35H46O8,C36H42N4O4,C35H46O8,C25H44F2N6O8,C25H44F2N6O8,C36H42N4O4,C28H50O13,C32H50O8S,C32H50O8S nan,nan,nan,nan,nan,nan,nan,nan,Fatty Acyls,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,nan 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352.16343648799995,352.16343648799995,352.16343648799995,352.16666514391,352.16556798409,352.16343648799995,352.16556798409,352.16477388,352.16477388,352.16343648799995,352.16477388,352.160934388,352.16556798409,352.156911628,352.16556798409,352.16477388000004,352.16343648799995,352.15756326,352.15756326,352.158706132,352.158706132,352.158706132,352.158706132,352.158706132,352.16343648799995,352.16343648799995,352.15756326,352.15756326,352.162699056 CNP0219361,CNP0038318,CNP0382538,CNP0376039,CNP0107398,CNP0072832,CNP0023930,CNP0396443,CNP0012352,CNP0272283,CNP0220111,CNP0281682,CNP0411117,CNP0215519,CNP0050980,CNP0381626,CNP0272415,CNP0055430,CNP0135476,CNP0049834,CNP0023316,CNP0089061,CNP0055846,CNP0388784,CNP0062344,CNP0014893,CNP0362908,CNP0057851,CNP0086206 C17H24N2O6,C17H24N2O6,C17H24N2O6,C20H22N3O3-,C20H22N3O3+,C17H24N2O6,C20H22N3O3+,C18H20N6O2,C18H20N6O2,C17H24N2O6,C18H20N6O2,C21H24N2OS,C20H22N3O3+,C16H24N4O3S,C20H22N3O3+,C18H20N6O2,C17H24N2O6,C24H20N2O,C24H20N2O,C21H21FN2O2,C21H21FN2O2,C21H21FN2O2,C21H21FN2O2,C21H21FN2O2,C17H24N2O6,C17H24N2O6,C24H20N2O,C24H20N2O,C16H33I nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Diazinanes,nan,nan,nan,Benzodioxoles,nan,nan,nan O=C(OCC=1C=CC=CC1)NCCC(NC(=O)OC(C)(C)C)C(=O)O,O=C(OCC=1C=CC=CC1)NC(C(=O)O)CCNC(=O)OC(C)(C)C,O=C(OCC=1C=CC=CC1)NC(CNC(=O)OC(C)(C)C)CC(=O)O,O=C1C(=NC(OC)=C(N1[O-])CC2=CNC3=C2C=CC=C3CC=C(C)C)C,O=C1OC2=C(C=CC(O)=C2CN3CC[NH+](C)CC3)C=C1C4=NC=CC=C4,O=C1NC(OC)(C(=NC1(OC)C(C)C)OC)C(O)C2=CC=C(O)C=C2,O=C1N(C2=CC=C(OC)C=C2)C(=O)C3[NH2+]CCC3N1CC=4C=CC=CC4,N=1C=NC(N)=C(C1)C2=NOC(=N2)C3N(CC4=CC=C(OC)C=C4)CCC3,O=C(NC(C)C)N1CC=2N=CNC2CC1C3=NC(=NO3)C=4C=CC=CC4,O=C1C=C(OC(=C1O)C2(CC(=O)NCCNC(=O)C)CCOCC2)C,O=C(NC=1C=CC=CC1)N2CC=3N=CNC3CC2C4=NC(=NO4)C(C)C,S=C=NC1C2C3=CNC4=CC=CC(=C43)C(C)(C)C2CC(O)C1(C=C)C,O=C1C2=CC(=CC=C2NC(=O)C3N1CCC([NH3+])C3)C=4C=CC(OC)=CC4,O=S(=O)(N1CC2N(CCOC2)C3(CN(CC=4C=NC=CC4)C3)C1)C,OC=1C=CC=CC1C[NH+]2CC(O)CC2C3=NC(=NO3)CC=4C=CC=CC4,O=C1C=CC=2C(=NC(=NC2N1C)NC)C=[N+]([O-])C3=CC=C(C=C3)N(C)C,OCC1OC(OC=2C=CC=3NC=C(C3C2)CCNC)C(O)C(O)C1O,N(NC=1C=CC=2C=CC=CC2C1)=C(C=3C=CC=CC3)C4=CC=C(OC)C=C4,N(NC1=CC=CC=2C=CC=CC21)=C(C=3C=CC=CC3)C4=CC=C(OC)C=C4,O=C1C=CC(C=CC)=C2N1CC3CN(C(=O)C4=CC=C(F)C=C4)CC2C3,O=C1OC=2C=C(C=CC2C(=C1)CN3CCN(C=4C=CC=CC4F)CC3)C,O=C1OC=2C=CC(=CC2C(=C1)CN3CCN(C=4C=CC=CC4F)CC3)C,O=C1OC=2C=C(C=CC2C(=C1)CN3CCN(C4=CC=C(F)C=C4)CC3)C,O=C1OC=2C=CC(=CC2C(=C1)CN3CCN(C4=CC=C(F)C=C4)CC3)C,O=C(NCC1OC(CC(=O)NCC2=CC=C(OC)C=C2)C(O)C1O)C,OC1C(NCCOC)C2OCC(O2)C1NCC3=CC=C4OCOC4=C3,O=C1C2=C(C=3C=CC=CC3N2CC=4C=CC=CC4)CCN1C=5C=CC=CC5,O=C(NC1=CC(=NC=2C=CC=CC21)C)C(C=3C=CC=CC3)C=4C=CC=CC4,ICCCCCCCCCCCCCCCC 672,672,672,672,672,672,672,672,672,672,672,672,672,672,672,672,672,672,672,672,672,672,672,672,672,672,672,672,672 1.0,0.9866256659723206,0.9855920944312148,0.9794668161409005,0.9768511096894675,0.9473396019617247,0.9145484401206065,0.9038434890361172,0.8930153541508158,0.9045837642929782,0.8885992755043421,0.8945219518806387,0.8906928392350871,0.8609245985313547,0.8022833232066866,0.788563547363961,0.7782816461993312,0.7449917018743276,0.7449917018743276,0.7399692516122065,0.730979028506672,0.7313659738866798,0.7273949324597481,0.727821676707242,0.7317280862651563,0.6870454475500336,0.6523138332391767,0.6419864355046728,0.6156535207011996 1.0,0.9697093460354768,0.9563954573183308,0.9301492163095192,0.68862080582113,0.5654056417894812,0.552724534871541,0.4228424494475941 InChI=1S/C24H35NO/c1-19(2)24(26,20-11-7-6-8-12-20)13-9-10-14-25-18-23(5)16-21(25)15-22(3,4)17-23/h6-8,11-12,19,21,26H,13-18H2,1-5H3,InChI=1S/C24H35NO/c1-14-10-19-15(2)6-9-21-23(20(19)11-14)24(21,22(25)13-26)18-8-7-16-4-3-5-17(16)12-18/h7-8,13-14,16-23H,2-6,9-12,25H2,1H3,InChI=1S/C24H35NO/c1-6-16-19(26)13-22(4)20-8-7-17-15(2)18(25-5)9-10-23(17)14-24(20,23)12-11-21(16,22)3/h6,17-18,20,25H,2,7-14H2,1,3-5H3,InChI=1S/C24H35NO/c1-3-4-5-6-7-8-9-10-11-12-13-14-17-21-20-24(26)22-18-15-16-19-23(22)25(21)2/h7-8,15-16,18-20H,3-6,9-14,17H2,1-2H3,InChI=1S/C19H35N3O3/c1-19(2,3)13-17(23)22-9-5-15(12-18(24)25)16(14-22)4-8-21-10-6-20-7-11-21/h15-16,20H,4-14H2,1-3H3,(H,24,25),InChI=1S/C19H35N3O3/c1-6-20-19(24)22-12-16-9-14(4)15(10-17(16)13(2)3)11-18(23)21-7-8-25-5/h9,13,15-17H,6-8,10-12H2,1-5H3,(H,21,23)(H2,20,22,24),InChI=1S/C19H35N3O3/c1-14(2)12-15(13-23)21-17(24)16-8-7-11-22(16)19(18(25)20-3)9-5-4-6-10-19/h14-16,23H,4-13H2,1-3H3,(H,20,25)(H,21,24),InChI=1S/C19H35N3O3/c1-4-22(5-2)19(24)15-7-6-8-17(14-21(3)18(23)13-15)20-16-9-11-25-12-10-16/h15-17,20H,4-14H2,1-3H3 353.27186474,353.27186474,353.27186474,353.27186474,353.26784198000007,353.26784198,353.26784198,353.26784198 CNP0366308,CNP0272117,CNP0255981,CNP0180263,CNP0053808,CNP0024913,CNP0151243,CNP0366328 C24H35NO,C24H35NO,C24H35NO,C24H35NO,C19H35N3O3,C19H35N3O3,C19H35N3O3,C19H35N3O3 nan,nan,nan,nan,nan,nan,nan,nan OC(C=1C=CC=CC1)(CC#CCN2CC3(C)CC2CC(C)(C)C3)C(C)C,O=CC(N)C1(C2C=CC3CCCC3C2)C4CCC(=C)C5CC(C)CC5C41,O=C1C(=CC)C2(C)CCC34CC54CCC(NC)C(=C)C5CCC3C2(C)C1,O=C1C=C(N(C=2C=CC=CC12)C)CCCCCCCC=CCCCCC,O=C(O)CC1CCN(C(=O)CC(C)(C)C)CC1CCN2CCNCC2,O=C(NCC)NCC1C=C(C)C(CC(=O)NCCOC)CC1C(C)C,O=C(NC(CO)CC(C)C)C1N(CCC1)C2(C(=O)NC)CCCCC2,O=C1N(C)CC(NC2CCOCC2)CCCC(C(=O)N(CC)CC)C1 692,692,692,692,692,692,692,692 1.0,0.9694955408284044,0.9625285101627411,0.9661700672172889,0.8113008431001973,0.7452510785749615,0.7381884344534586,0.6605077825068217 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CNP0399149,CNP0402475,CNP0080412,CNP0017016,CNP0389405,CNP0376866,CNP0130009,CNP0260931,CNP0296145,CNP0123865,CNP0052735,CNP0012990,CNP0016680,CNP0339441,CNP0268819,CNP0432245,CNP0251739,CNP0266378,CNP0354461,CNP0097432,CNP0432840,CNP0346366,CNP0371810,CNP0279956,CNP0016302,CNP0296275,CNP0374963,CNP0015623,CNP0038855,CNP0333862,CNP0064658,CNP0349569,CNP0027351,CNP0015755,CNP0108118,CNP0017865,CNP0303078,CNP0190311,CNP0279104,CNP0336186,CNP0277213,CNP0307834,CNP0344012,CNP0368679,CNP0251566,CNP0236954,CNP0014548,CNP0368498,CNP0183013,CNP0172464,CNP0134446,CNP0350687,CNP0217577,CNP0117996,CNP0403319,CNP0326992,CNP0252710,CNP0292799,CNP0127770,CNP0140889,CNP0214538,CNP0321751,CNP0219626,CNP0125151,CNP0307679,CNP0391883,CNP0119937,CNP0148346,CNP0201779,CNP0170651,CNP0277757,CNP0291543,CNP0231716,CNP0212592,CNP0346316,CNP0089782,CNP0167189,CNP0433153,CNP0163639,CNP0295982,CNP0336199,CNP0125981,CNP0122367,CNP0147392,CNP0075834,CNP0198693,CNP0234693,CNP0030623 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1,3-diarylpropanoids,nan,nan,nan,nan,nan,nan,Benzene and substituted derivatives,nan,nan,nan,nan,nan,nan,Benzene and substituted derivatives,nan,nan,Fatty Acyls,Organooxygen compounds,nan,nan,nan,nan,Coumarins and derivatives,Flavonoids,nan,Benzene and substituted derivatives,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Piperidines,nan,nan,nan,nan,nan,nan,nan,nan,nan,Anthracenes,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,Prenol lipids,nan,nan,nan 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CNP0232150,CNP0034586,CNP0031678,CNP0295966,CNP0171770,CNP0064571,CNP0365150,CNP0018514,CNP0267920,CNP0370747,CNP0280713,CNP0132417,CNP0122790,CNP0003126,CNP0400520,CNP0260738,CNP0298818,CNP0154323,CNP0315263,CNP0145521,CNP0162412,CNP0135121,CNP0143852,CNP0163082,CNP0163133,CNP0391864,CNP0378770,CNP0383980,CNP0241427,CNP0066887,CNP0407137,CNP0270752,CNP0432256,CNP0145294,CNP0004950,CNP0018340,CNP0031968,CNP0070169,CNP0313159,CNP0139220,CNP0087804,CNP0086642,CNP0007169,CNP0202557,CNP0127992,CNP0036634,CNP0138449,CNP0404569,CNP0330165,CNP0007929,CNP0007981,CNP0011892,CNP0007508,CNP0016956,CNP0120205,CNP0042310,CNP0399275 C21H34O8,C22H30N4O4,C24H32NO5+,C21H34O8,C22H30N4O4,C24H32NO5+,C24H32NO5+,C21H34O8,C21H34O8,C21H34O8,C21H34O8,C21H34O8,C21H34O8,C21H34O8,C21H34O8,C21H34O8,C21H34O8,C21H34O8,C24H32NO5+,C21H34O8,C21H34O8,C24H31FN2O3,C22H30N4O4,C22H30N4O4,C22H30N4O4,C22H30N4O4,C22H30N4O4,C22H30N4O4,C27H30N2O2,C22H30N4O4,C22H30N4O4,C21H34O8,C22H30N4O4,C22H30N4O4,C22H30N4O4,C22H30N4O4,C22H30N4O4,C22H30N4O4,C21H34O8,C21H34O8,C24H32NO5+,C21H34O8,C22H30N4O4,C21H34O8,C21H34O8,C25H28N5O+,C22H30N4O4,C22H30N4O4,C22H30N4O4,C22H30N4O4,C22H30N4O4,C24H34N2O2S,C20H32F2N4OS,C22H30N4O4,C22H30N4O4,C32H30,C22H30N4O4 nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Benzene and substituted derivatives,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan 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1.0,0.7342898857551997 InChI=1S/C32H58N2O5/c1-3-5-6-7-10-13-28(35)14-11-8-9-12-15-29(31(37)38)30(36)16-18-32(39)21-26(20-25-17-19-34-23-25)27(22-32)24-33-4-2/h17,19,23,26-30,33-36,39H,3-16,18,20-22,24H2,1-2H3,(H,37,38),InChI=1S/C33H58O6/c1-3-4-5-6-7-8-9-10-11-12-13-15-19-29(35)25-31(36)32-22-21-30(39-32)20-17-14-16-18-28(34)24-27-23-26(2)38-33(27)37/h15,19,23,26,28-32,34-36H,3-14,16-18,20-22,24-25H2,1-2H3 550.434572956,550.423339576 CNP0094796,CNP0411873 C32H58N2O5,C33H58O6 nan,nan O=C(O)C(CCCCCCC(O)CCCCCCC)C(O)CCC1(O)CC(CNCC)C(CC=2C=CNC2)C1,O=C1OC(C=C1CC(O)CCCCCC2OC(CC2)C(O)CC(O)C=CCCCCCCCCCCCC)C 1442,1442 1.0,0.9092594977733179 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CNP0420151,CNP0151891,CNP0277535,CNP0323170,CNP0380132,CNP0264404,CNP0043186,CNP0205840,CNP0367767,CNP0382411,CNP0419015,CNP0277352,CNP0375912,CNP0367459,CNP0374057,CNP0374101,CNP0319450,CNP0127536,CNP0127919,CNP0199799,CNP0261177,CNP0366795,CNP0367051,CNP0111641,CNP0373526,CNP0119315,CNP0131634,CNP0335056,CNP0379924,CNP0204666,CNP0376899,CNP0086447,CNP0111765,CNP0158504,CNP0270826,CNP0356018,CNP0323437,CNP0368600,CNP0280201,CNP0015304,CNP0111367,CNP0346997,CNP0248406,CNP0129800,CNP0308754,CNP0115941,CNP0207906,CNP0125237,CNP0115989,CNP0382175,CNP0331482,CNP0012807,CNP0077141,CNP0007873,CNP0136065,CNP0087433,CNP0247371,CNP0273781,CNP0033333,CNP0004048,CNP0251810,CNP0062184,CNP0324501,CNP0152886,CNP0300366,CNP0205173,CNP0394250,CNP0070470,CNP0167302,CNP0144042,CNP0100214,CNP0128279,CNP0157605,CNP0351190,CNP0361115 C22H20O4,C22H20O4,C22H20O4,C22H20O4,C22H20O4,C22H20O4,C22H20O4,C22H20O4,C22H20O4,C22H20O4,C22H20O4,C22H20O4,C15H20N6O2S,C22H20O4,C22H20O4,C22H20O4,C22H20O4,C22H20O4,C22H20O4,C22H20O4,C22H20O4,C22H20O4,C22H20O4,C22H20O4,C22H20O4,C22H20O4,C22H20O4,C22H20O4,C22H20O4,C22H20O4,C22H20O4,C18H21FN2O2S,C22H20O4,C22H20O4,C22H20O4,C22H20O4,C17H20N2O6,C17H20N2O6,C17H20N2O6,C17H21ClN4O2,C22H20O4,C22H20O4,C17H20N2O6,C22H20O4,C22H20O4,C17H20N2O6,C17H20N2O6,C17H20N2O6,C17H20N2O6,C22H20O4,C22H20O4,C18H16N6O2,C17H20N2O6,C15H19F3N2O4,C17H20N2O6,C18H16N6O2,C16H25ClO6,C22H20O4,C18H16N6O2,C17H20N2O6,C17H20N2O6,C17H20N2O6,C18H24N2OS2,C22H20O4,C22H20O4,C20H17FN4O,C17H20N2O6,C15H19F3N2O4,C15H19F3N2O4,C18H16N6O2,C22H20O4,C20H18N3O3+,C20H18N3O3+,C22H20O4,C14H24N2O6S nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Fluorenes,Flavonoids,nan,nan,nan,Benzofurans,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Organooxygen compounds,nan,nan,nan,nan,nan,nan,nan,nan,nan,Naphthalenes,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan O=C1OC(=CC2=CC=C(O)C(=C2)CC=C(C)C)C(=C1)C=3C=CC(O)=CC3,OC1=CC=C2C(OC3C4=CC=C5OC=CC5=C4OCC23)=C1CC=C(C)C,OC1=CC=C2C(OCC3C4=CC=5C=COC5C=C4OC23)=C1CC=C(C)C,OC1=CC=C2C(OC3C4=CC=5C=COC5C=C4OCC23)=C1CC=C(C)C,O=C1C(OC2=CC(OCC(=C)C)=CC=C21)=CC=CC=3C=CC=CC3OC,O=C1OC2=C(C=CC(OC3C(=O)CCCC3)=C2C)C(=C1)C=4C=CC=CC4,O=C(OC1=CC=C2C(OC(=CC=CC=3C=CC=CC3)C2=O)=C1)C(C)(C)C,O=C1OC2=CC=3OC=C(C3C=C2C(=C1)C=4C=CC(OC)=CC4)C(C)(C)C,O=C1OC2=CC=3OC=C(C=4C=CC(OC)=CC4)C3C=C2C(=C1)CCCC,O=C1OC=2C=CC(=CC2C(=C1)C=3OC=4C(OC)=CC=CC4C3)C(C)(C)C,O=C1OC2=CC=3OC=C(C=4C=CC=C(OC)C4)C3C=C2C(=C1)CCCC,O=C1OC2=CC=C3C(=O)C(OC3=C2C(C1)CC(C)C)=CC=4C=CC=CC4,O=C(NC1=NC=CS1)C2CN3CCC2CC3CN4N=NC(=C4)CO,O=C1OC=2C(=CC3=C(OC=C3C=4C=CC(OC)=CC4)C2C)C(=C1)CCC,O=C1OC=2C=C(C3=C(OC=C3C=4C=CC=C(OC)C4)C2C(=C1)CCC)C,O=C1OC=2C(=CC3=C(OC=C3C=4C=CC=C(OC)C4)C2C)C(=C1)CCC,O=C1OC(=CC2=CC=C3OC(C)(C)CCC3=C2)C(=C1)C=4C=CC(O)=CC4,O=C1C=CC(=O)C2(C=CC(=C)C)C3C=C(C)CC12OC4=CC=C(O)C=C43,O=C(C=CC1=CC=C(O)C=C1)CC(=O)C2=CC=C3OC(C(=C)C)CC3=C2,O=C1C=CC(=O)C23C=4C(O)=CC=C(O)C4C(C=C(C)C2)C13C=CC(=C)C,O=C1C=C(OC=2C(C=CC(=C)C)=C(OC)C=C(OC)C12)C=3C=CC=CC3,O=C1OC2=C(C=CC(OC(C(=O)C=3C=CC=CC3)C)=C2C)C4=C1CCC4,O=C1OC2=CC(=CC(OC(C(=O)C=3C=CC=CC3)C)=C2C4=C1CCC4)C,O=C1OC2=C(C=C3C(OC=C3C=4C=CC=C(OC)C4)=C2C)C(=C1CC)C,O=C1OC2=C(C=C3C(OC=C3C=4C=CC(OC)=CC4)=C2C)C(=C1CC)C,O=C1OC=2C=C3OC=C(C=4C=CC(OC)=CC4)C3=CC2C(=C1C(C)C)C,O=C(OC=1C(=CC=C2OC(C=CC21)(C)C)C(=O)C=CC=3C=CC=CC3)C,O=C1OC2=C(C=CC=3OC(=O)CC(C4=CC=C(C=C4)C(C)C)C32)C(=C1)C,O=C1OC=2C=CC(=CC2C(=C1)C=3OC=4C(OCC)=CC=CC4C3)C(C)C,O=C1C=2OC=C3C2C(C4=CC=5C(OC)=CC=C(OC)C5C=C14)(C)CCC3,O=C1C=2C=C(C(OC)=CC2OC(=C1C=3OC=4C=CC=CC4C3)C)CCC,O=C(NC1C(C=2SC=CC2)N(C)CCC1(O)C)C3=CC=C(F)C=C3,OC1=CC=C(C=C1)CC=2C(OC)=CC(O)=CC2C=CC=3C=CC=CC3O,OC1=CC=C(C=C1)CC=2C(O)=CC(OC)=CC2C=CC=3C=CC=CC3O,OC1=CC=C(C=C1)CC2=C(OC)C=C(O)C=3C=4C(O)=CC=CC4CCC32,OC1=CC=C(C=C1)CC2=C(O)C3=C(C=C2OC)CCC=4C=CC=C(O)C43,O=C1NC=2C=C(OC)C(OC)=CC2C(O)=C1C(=O)NCC3OCCC3,O=C1C2=C(O)C=3OCOC3C(=C2CCN1C)CNC(=O)C4OCCC4,O=C1OC=2C(O)=C(O)C=CC2C(=C1)CN3CCN(C(=O)OCC)CC3,O=C(NCC1OCC2=NC=C(C=3C=CC(Cl)=CC3)N2C1)NC(C)C,OC1=CC=C(C=C1)CC2=C(O)C=C3C(=C2OC)C=4C=CC(O)=CC4CC3,OC1=CC=C(C=C1)C2C3=CC=C(O)C=C3CCC4=CC(O)=C(OC)C=C42,O=C(OCC=1C=CC=CC1)NC(C(=O)ON2C(=O)CCC2=O)C(C)C,OC=1C=C(C=CC1C2=CC=C(C=3OC4=CC(OC)=C(OC)C=C4C32)C)C,O=C(OC=1C=CC=2C(=CC=C3C=C(OC(=O)C)C(=C(C=C)C32)C)C1C)C,O=C1C2=C(OCC(=O)N3CCOCC3)C=4OCOC4C=C2CCN1C,O=C(NC1C(OC=2C=CC=C3C=CC=NC23)OC(CO)C(O)C1O)C,O=C(O)CC(O)(C)CC(=O)NC(C(=O)O)CC1=CNC=2C=CC=CC21,O=C(OC)C1OC(N2C=C(C=3C=CC=CC32)CC(=N)O)C(O)C(O)C1,O=C(OC)C=1C=C(OCC=2C=CC=CC2)C=C(OCC=3C=CC=CC3)C1,O=C1C(=C(OC)C=C(C=2C=CC=CC2)C1(O)CC(=O)C)C=3C=CC=CC3,N#CC1=CC=CC(=C1)CN2CC(O)CC2C3=NC(=NO3)C=4N=CC=NC4,O=C1OCC2N1C3=CC=C(OC)C=C3CN(C(=O)CCC(=O)O)CC2,O=C(NC1=CC=CC(=C1)C(F)(F)F)NC2CC(COC)C(O)C2O,N#CCC=1C=2C=CC=CC2N(OC)C1C3OC(CO)C(O)C(O)C3O,O=C1C=C(NCCNC2=NC=NC3=C2C=NN3C)C(=O)C=4C=CC=CC14,O=C(OC)C(=CC1C(C(=O)O)C(O)(CCl)CCC1C(C)C)CO,O=C(OC1=CC=C2C(OC=C(C2=O)C=3C=CC=CC3)=C1)C4CCCCC4,O=C1C=C(NCCC2=NN(C=3N=CN=C(N)C32)C)C(=O)C=4C=CC=CC14,O=C(O)COCC(=O)N1CC2OCC(=O)N(CC=3C=CC=CC3)C2C1,O=C(OC)C=1N=C(C=C(C=CN2CCCC2C(=O)OC)C1)C(=O)OC,O=C(OCC1C2CCC(C2)C1(C)C)C=3C=C(C=C(C3)[N+](=O)[O-])[N+](=O)[O-],O=C(NCCC1=CNC=2C=CC=CC21)CCCCC3SSCC3,OC1=CC=C(C=C1)CC=2C(OC)=CC(O)=C3C=4C=CC(O)=CC4CCC32,OC1=CC=C(C=C1)CC=2C(O)=CC(OC)=C3C=4C=CC(O)=CC4CCC32,N#CC1=CC=C(C=C1)CN2CCC(C3=NN=C(O3)C=4C=CC=CC4F)C2,O=C(OC)CCN1C(=O)N2CC3=CC(OC)=C(OC)C=C3CC2C1=O,O=C(NCC1(COC2=NC=C(C=C2)C(F)(F)F)CC(O)C(O)C1)C,O=C(NC1=CC=C(C=C1)C(F)(F)F)NC2CC(COC)C(O)C2O,O=C1C=C(NCCCN2C=NC=3C(=NC=NC32)N)C(=O)C=4C=CC=CC14,OC1=CC=C(C=CC2=CC=C(O)C(O)=C2CCC=3C=CC=CC3)C=C1O,O=C(C1=CC=CC(=C1)[N+](=O)[O-])CN2C=CC(C=C2)=[NH+]CC=3C=CC=CC3,O=C(C1=CC=C(C=C1)[N+](=O)[O-])CN2C=CC(C=C2)=[NH+]CC=3C=CC=CC3,O=C1C=CC(=O)C2CC3=C(CC4=C(C3)CC5C(=O)C=CC(=O)C5C4)CC12,O=C(OC)NC1CSC(CCCCC(=O)OC)C1NC(=O)OC 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InChI=1S/C18H29NO4/c1-11-5-3-6-17(2)9-13-14(15-18(11,17)23-15)12(16(21)22-13)10-19-7-4-8-20/h11-15,19-20H,3-10H2,1-2H3,InChI=1S/C18H29NO4/c1-6-13(2)11-14(3)9-7-8-10-17(22)19-16(12-20)18(5,23)15(4)21/h7-11,13,16,20,23H,6,12H2,1-5H3,(H,19,22),InChI=1S/C18H29NO4/c1-5-22-16-10-14(6-7-15(16)21-4)11-19-13-18(20)8-9-23-17(2,3)12-18/h6-7,10,19-20H,5,8-9,11-13H2,1-4H3,InChI=1S/C18H29NO4/c1-17-4-2-5-18(11-22-18)15(17)8-12-13(10-19-6-3-7-20)16(21)23-14(12)9-17/h12-15,19-20H,2-11H2,1H3,InChI=1S/C18H29NO4/c1-18(2)7-5-6-12-10-13(16(20)21)14(11-15(12)18)17(22)23-9-8-19(3)4/h13-14H,5-11H2,1-4H3,(H,20,21),InChI=1S/C18H29NO4/c1-18(2)7-5-6-12-10-14(13(16(20)21)11-15(12)18)17(22)23-9-8-19(3)4/h13-14H,5-11H2,1-4H3,(H,20,21),InChI=1S/C18H29NO4/c1-12(13(2)8-9-20)6-5-7-17-14(3)10-16(22)18(23-17)11-19-15(4)21/h6,8-9,14,16-18,22H,5,7,10-11H2,1-4H3,(H,19,21),InChI=1S/C21H27N2O/c1-4-13-11-23(3)19-10-16-14-7-5-6-8-18(14)22(2)21(16)20(23)9-15(13)17(19)12-24/h4-8,15,17,19-20,24H,9-12H2,1-3H3/q+1,InChI=1S/C18H29NO4/c1-10-12-5-7-18(3)8-6-13(19-14(20)9-22-4)11(2)15(18)16(12)23-17(10)21/h10-13,15-16H,5-9H2,1-4H3,(H,19,20),InChI=1S/C18H29NO4/c1-13(2)6-5-7-14-8-9-15(17(20)21)16(12-14)18(22)23-11-10-19(3)4/h6-7,15-16H,5,8-12H2,1-4H3,(H,20,21),InChI=1S/C18H29NO4/c1-11-10-17-13-5-3-7-19(17)8-4-6-18(17,22)14(16(11)21)9-15(13)23-12(2)20/h11,13-16,21-22H,3-10H2,1-2H3,InChI=1S/C21H26N2O/c1-2-12-23(21(8-1)19-7-4-11-22-16-19)13-14-24-20-10-9-17-5-3-6-18(17)15-20/h4,7,9-11,15-16,21H,1-3,5-6,8,12-14H2/p+1,InChI=1S/C18H29NO4/c1-4-10(3)16(18(22)23)19-17(21)14-9-11(5-2)8-13-12(14)6-7-15(13)20/h9-13,15-16,20H,4-8H2,1-3H3,(H,19,21)(H,22,23),InChI=1S/C18H29NO4/c1-2-3-4-5-6-7-8-9-10-11-15(20)14-17(21)19-16-12-13-23-18(16)22/h7-8,16H,2-6,9-14H2,1H3,(H,19,21),InChI=1S/C18H29NO4/c1-18(2)12-8-13(18)15(20)16(21)14(12)17(22)23-11-6-9-4-5-10(7-11)19(9)3/h9-16,20-21H,4-8H2,1-3H3,InChI=1S/C18H29NO4/c1-11(2)13-9-14(20)17(3)12(10-19(4)5)7-8-18(17,22)15(13)16(21)23-6/h9,11-12,15,22H,7-8,10H2,1-6H3,InChI=1S/C18H29NO4/c1-11(2)9-14-10-12(3)13(4)15(17(20)21)16(14)18(22)23-8-7-19(5)6/h9-10,13-16H,7-8H2,1-6H3,(H,20,21),InChI=1S/C18H29NO4/c1-4-13(16(20)11-12(2)18(22)23-3)14-7-5-6-10-19-15(14)8-9-17(19)21/h12-15H,4-11H2,1-3H3,InChI=1S/C18H29NO4/c1-4-5-6-7-14-13(8-9-16(14)20)11-17(21)19-15(18(22)23)10-12(2)3/h5-6,12-15H,4,7-11H2,1-3H3,(H,19,21)(H,22,23),InChI=1S/C18H29NO4/c1-6-8-16(20)22-18(23-17(21)12(3)7-2)10-14-9-13(4)15(11-18)19(14)5/h7,13-15H,6,8-11H2,1-5H3,InChI=1S/C18H29NO4/c1-6-11(3)17(20)22-14-8-13-9-16(15(10-14)19(13)5)23-18(21)12(4)7-2/h6,12-16H,7-10H2,1-5H3,InChI=1S/C18H29NO4/c1-12-10-14(22-17(12)20)6-3-4-8-19-9-5-7-15(19)16-11-13(2)18(21)23-16/h12-16H,3-11H2,1-2H3,InChI=1S/C18H29NO4/c1-10-13(15(20)22-17(4,5)6)11(2)19-12(3)14(10)16(21)23-18(7,8)9/h10,19H,1-9H3,InChI=1S/C19H25N5/c1-15-10-17(3)23(20-15)13-22(12-19-8-6-5-7-9-19)14-24-18(4)11-16(2)21-24/h5-11H,12-14H2,1-4H3 323.209658408,323.209658408,323.209658408,323.209658408,323.209658408,323.20965840800005,323.209658408,323.21178990409004,323.209658408,323.20965840800005,323.209658408,323.21178990409004,323.209658408,323.209658408,323.209658408,323.209658408,323.209658408,323.209658408,323.209658408,323.209658408,323.209658408,323.209658408,323.209658408,323.2109958 CNP0367408,CNP0227846,CNP0121492,CNP0182213,CNP0161491,CNP0361829,CNP0399328,CNP0180404,CNP0030416,CNP0150918,CNP0239289,CNP0044269,CNP0431483,CNP0370201,CNP0328560,CNP0307321,CNP0068347,CNP0145562,CNP0346884,CNP0075129,CNP0075130,CNP0154114,CNP0022112,CNP0262781 C18H29NO4,C18H29NO4,C18H29NO4,C18H29NO4,C18H29NO4,C18H29NO4,C18H29NO4,C21H27N2O+,C18H29NO4,C18H29NO4,C18H29NO4,C21H27N2O+,C18H29NO4,C18H29NO4,C18H29NO4,C18H29NO4,C18H29NO4,C18H29NO4,C18H29NO4,C18H29NO4,C18H29NO4,C18H29NO4,C18H29NO4,C19H25N5 nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Benzene and substituted derivatives O=C1OC2CC3(C)CCCC(C)C43OC4C2C1CNCCCO,O=C(C=CC=CC(=CC(C)CC)C)NC(CO)C(O)(C(=O)C)C,OC1(CNCC2=CC=C(OC)C(OCC)=C2)CCOC(C)(C)C1,O=C1OC2CC3(C)CCCC4(OC4)C3CC2C1CNCCCO,O=C([O-])C1CC2=C(CC1C(=O)OCC[NH+](C)C)C(C)(C)CCC2,O=C(O)C1CC2=C(CCCC2(C)C)CC1C(=O)OCCN(C)C,O=CC=C(C(=CCCC1OC(CNC(=O)C)C(O)CC1C)C)C,OCC1C2C(=CC)C[N+]3(C)C(C4=C(C=5C=CC=CC5N4C)CC13)C2,O=C1OC2C(CCC3(C)CCC(NC(=O)COC)C(C)C23)C1C,O=C(O)C1CCC(=CCC=C(C)C)CC1C(=O)OCCN(C)C,O=C(OC1CC2C(O)C(C)CC34N(CCCC13)CCCC24O)C,N=1C=CC=C(C1)C2CCCC[NH+]2CCOC3=CC=C4C(=C3)CCC4,O=C(NC(C(=O)O)C(C)CC)C1=CC(CC)CC2C(O)CCC12,O=C(NC1C(=O)OCC1)CC(=O)CCCC=CCCCCCC,O=C(OC1CC2N(C)C(CC2)C1)C3C(O)C(O)C4CC3C4(C)C,O=C(OC)C1C(=CC(=O)C2(C)C(CN(C)C)CCC12O)C(C)C,O=C([O-])C1C(C(=CC(C=C(C)C)C1C(=O)OCC[NH+](C)C)C)C,O=C(OC)C(C)CC(=O)C(CC)C1CCCCN2C(=O)CCC21,O=C(O)C(NC(=O)CC1CCC(=O)C1CC=CCC)CC(C)C,O=C(OC1(OC(=O)CCC)CC2N(C)C(C1)C(C)C2)C(=CC)C,O=C(OC1CC2N(C)C(C1)C(OC(=O)C(C)CC)C2)C(=CC)C,O=C1OC(CCCCN2CCCC2C3OC(=O)C(C)C3)CC1C,O=C(OC(C)(C)C)C1=C(NC(=C(C(=O)OC(C)(C)C)C1C)C)C,N1=C(C=C(N1CN(CC=2C=CC=CC2)CN3N=C(C=C3C)C)C)C 943,943,943,943,943,943,943,943,943,943,943,943,943,943,943,943,943,943,943,943,943,943,943,943 1.0,0.914271473561514,0.9228100292763589,0.8917693615324148,0.8874534315799939,0.8874534315799939,0.8435301991438456,0.8272512938687369,0.7854011374317007,0.7841759769803968,0.7453964739733479,0.7260424065060598,0.6958450264043854,0.6944812664651576,0.6879134039011485,0.6737607089683871,0.6725461183437847,0.6672787709336373,0.6682357983466249,0.6535182349403432,0.6529773973264871,0.6463208953859281,0.6285308043230993,0.616424940986414 1.0,0.9571332747346516,0.9431305754886812,0.9377867798635054,0.8945830215936547,0.8086717672297316,0.7820367242761573,0.7427552217601244,0.5866726747740051,0.5617417496967876,0.5341160000340639,0.4302057931113827,0.4194403797582069,0.2630926221530338 InChI=1S/C20H38O4/c1-7-10-17(8-2)11-15(4)13-20(9-3)14-16(5)18(23-24-20)12-19(21)22-6/h15-18H,7-14H2,1-6H3,InChI=1S/C20H38O4/c1-6-10-16(7-2)11-15(5)13-20(9-4)14-17(8-3)18(23-24-20)12-19(21)22/h15-18H,6-14H2,1-5H3,(H,21,22),InChI=1S/C20H38O4/c1-7-10-16(8-2)11-15(4)13-20(5)14-17(9-3)18(23-24-20)12-19(21)22-6/h15-18H,7-14H2,1-6H3,InChI=1S/C20H38O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19(17-20(22)23)24-18(2)21/h19H,3-17H2,1-2H3,(H,22,23),InChI=1S/C20H38O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(20(22)23-3)24-18(2)21/h19H,4-17H2,1-3H3,InChI=1S/C20H38O4/c1-2-3-4-5-8-11-17-14-18(17)12-9-6-7-10-13-20(23)24-16-19(22)15-21/h17-19,21-22H,2-16H2,1H3,InChI=1S/C20H38O4/c1-5-9-11-16(6-2)12-10-13-20(24,8-4)15-17(7-3)18(21)14-19(22)23/h10,13,16-18,21,24H,5-9,11-12,14-15H2,1-4H3,(H,22,23),InChI=1S/C20H38O4/c1-17(2)14-12-10-8-6-4-5-7-9-11-13-15-19(16-20(22)23)24-18(3)21/h17,19H,4-16H2,1-3H3,(H,22,23),InChI=1S/C20H38O4/c1-13(8-11-21)6-9-18(3)14(2)7-10-19(4)16(18)12-15(22)17(23)20(19,5)24/h13-17,21-24H,6-12H2,1-5H3,InChI=1S/C20H38O4/c1-3-23-19(21)17-15-13-11-9-7-5-6-8-10-12-14-16-18-20(22)24-4-2/h3-18H2,1-2H3,InChI=1S/C20H38O4/c1-2-3-7-10-16(22)12-13-18-17(19(23)15-20(18)24)11-8-5-4-6-9-14-21/h12-13,16-24H,2-11,14-15H2,1H3,InChI=1S/C20H38O4/c21-18-14-10-9-12-16-19(22)15-11-7-5-3-1-2-4-6-8-13-17-20(23)24/h2,4,19,21-22H,1,3,5-18H2,(H,23,24),InChI=1S/C20H38O4/c1-23-19(21)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20(22)24-2/h3-18H2,1-2H3,InChI=1S/C20H38O4/c1-19(2,15-17(21)22)13-11-9-7-5-6-8-10-12-14-20(3,4)16-18(23)24/h5-16H2,1-4H3,(H,21,22)(H,23,24) 342.277009696,342.277009696,342.277009696,342.277009696,342.277009696,342.277009696,342.277009696,342.277009696,342.27700969599994,342.27700969599994,342.277009696,342.27700969599994,342.27700969599994,342.27700969599994 CNP0435029,CNP0214187,CNP0428795,CNP0404311,CNP0107022,CNP0435493,CNP0427953,CNP0290480,CNP0025240,CNP0255397,CNP0346696,CNP0332093,CNP0374379,CNP0346711 C20H38O4,C20H38O4,C20H38O4,C20H38O4,C20H38O4,C20H38O4,C20H38O4,C20H38O4,C20H38O4,C20H38O4,C20H38O4,C20H38O4,C20H38O4,C20H38O4 Dioxanes,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan O=C(OC)CC1OOC(CC)(CC(C)CC(CC)CCC)CC1C,O=C(O)CC1OOC(CC)(CC(C)CC(CC)CCC)CC1CC,O=C(OC)CC1OOC(C)(CC(C)CC(CC)CCC)CC1CC,O=C(O)CC(OC(=O)C)CCCCCCCCCCCCCCC,O=C(OC(C(=O)OC)CCCCCCCCCCCCCCC)C,O=C(OCC(O)CO)CCCCCCC1CC1CCCCCCC,O=C(O)CC(O)C(CC)CC(O)(C=CCC(CC)CCCC)CC,O=C(OC(CC(=O)O)CCCCCCCCCCCCC(C)C)C,OCCC(C)CCC1(C)C(C)CCC2(C)C1CC(O)C(O)C2(O)C,O=C(OCC)CCCCCCCCCCCCCCC(=O)OCC,OCCCCCCCC1C(O)CC(O)C1C=CC(O)CCCCC,O=C(O)CCCCC=CCCCCCCC(O)CCCCCCO,O=C(OC)CCCCCCCCCCCCCCCCC(=O)OC,O=C(O)CC(C)(C)CCCCCCCCCCC(C)(C)CC(=O)O 1432,1432,1432,1432,1432,1432,1432,1432,1432,1432,1432,1432,1432,1432 0.8507847165448799,0.8100071809928229,0.8306402642462172,1.0,0.9376186859100765,0.8908644983434549,0.6296778105006736,0.9309153564906308,0.5208104848444687,0.9185296952589888,0.4831223884786289,0.5233658124470839,0.7828523115935705,0.602050204782956 1.0,0.990159510884717,0.9888358162711716,0.9851257660941536,0.9694935284896008,0.9576423329339934,0.909011233170236,0.8791669982652561,0.8430716430284426,0.8385633248735056,0.7862908651246167,0.7724705998015851,0.7256409983715397,0.7156469001268736,0.70679910545834,0.70679910545834,0.508549112568416 InChI=1S/C18H12O2/c1-15-7-3-4-8-16(2)10-6-12-18(20)14-13-17(19)11-5-9-15/h5-6,9-12H,1-2H3,InChI=1S/C13H12N2O4/c1-14-9(6-16)13(19)15-8(12(14)18)5-7-3-2-4-10(17)11(7)15/h2-5,9,16-17H,6H2,1H3,InChI=1S/C13H12N2O4/c1-7-12(8(2)16)15(17)13(14-7)9-3-4-10-11(5-9)19-6-18-10/h3-5,17H,6H2,1-2H3,InChI=1S/C12H17ClO4/c1-11(2,16)5-4-7-6-8(14)12(3,17)10(13)9(7)15/h4-6,9-10,15-17H,1-3H3,InChI=1S/C13H12N2O4/c1-19-11(16)7-15-13(18)10-6-14-12(17)9-5-3-2-4-8(9)10/h2-6H,7H2,1H3,(H,14,17)(H,15,18),InChI=1S/C10H13FN2O5/c1-4-2-13(10(17)12-8(4)16)9-6(11)7(15)5(3-14)18-9/h2,5-7,9,14-15H,3H2,1H3,(H,12,16,17),InChI=1S/C13H12N2O4/c16-12(17)9-5-7-6-3-1-2-4-8(6)14-10(7)11(15-9)13(18)19/h1-4,9,11,14-15H,5H2,(H,16,17)(H,18,19),InChI=1S/C13H12N2O4/c1-2-15-11(16)7-10(12(15)17)14-9-6-4-3-5-8(9)13(18)19/h3-7,14H,2H2,1H3,(H,18,19),InChI=1S/C13H12N2O4/c1-19-11-7-3-5-9-13(11)15(18)8-4-2-6-10(16)12(8)14(9)17/h2-7,14-16H,1H3,InChI=1S/C13H12N2O4/c1-17-11-7-4-6-19-12(7)13(18-2)10(16)9(11)8-3-5-14-15-8/h3-6,16H,1-2H3,(H,14,15),InChI=1S/C13H12N2O4/c1-8(16)15-7-11(6-12(15)17)14-10-4-2-9(3-5-10)13(18)19/h2-6,14H,7H2,1H3,(H,18,19),InChI=1S/C18H12O2/c1-10-6-7-11-8-15-16(9-14(10)11)18(20)13-5-3-2-4-12(13)17(15)19/h2-6,8-9H,7H2,1H3,InChI=1S/C10H16N2O4S/c1-17-5-4-7(10(15)16)12-9(14)6-2-3-8(13)11-6/h6-7H,2-5H2,1H3,(H,11,13)(H,12,14)(H,15,16),InChI=1S/C11H11F3N2O2/c1-6-3-4-8(7(2)5-6)15-10(18)16-9(17)11(12,13)14/h3-5H,1-2H3,(H2,15,16,17,18),InChI=1S/C10H16N2O4S/c13-8(14)4-2-1-3-7-9-6(5-17(7)16)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15),InChI=1S/C10H16N2O4S/c13-8(14)4-2-1-3-7-10(16)6(5-17-7)11-9(15)12-10/h6-7,16H,1-5H2,(H,13,14)(H2,11,12,15),InChI=1S/C18H12O2/c19-17(14-8-2-1-3-9-14)18(20)16-12-6-10-13-7-4-5-11-15(13)16/h1-12H 260.083729624,260.079706864,260.079706864,260.08153670400003,260.079706864,260.080849736,260.079706864,260.079706864,260.079706864,260.079706864,260.079706864,260.083729624,260.083077992,260.077262252,260.083077992,260.083077992,260.083729624 CNP0115810,CNP0163580,CNP0140697,CNP0171870,CNP0323820,CNP0074373,CNP0003318,CNP0245281,CNP0085926,CNP0394116,CNP0388815,CNP0310452,CNP0366156,CNP0258640,CNP0164352,CNP0364178,CNP0046427 C18H12O2,C13H12N2O4,C13H12N2O4,C12H17ClO4,C13H12N2O4,C10H13FN2O5,C13H12N2O4,C13H12N2O4,C13H12N2O4,C13H12N2O4,C13H12N2O4,C18H12O2,C10H16N2O4S,C11H11F3N2O2,C10H16N2O4S,C10H16N2O4S,C18H12O2 nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Anthracenes,Carboxylic acids and derivatives,nan,nan,nan,nan O=C1C#CC(=O)C=CC=C(C#CC#CC(=CC=C1)C)C,O=C1C2=CC=3C=CC=C(O)C3N2C(=O)C(N1C)CO,O=C(C1=C(N=C(C=2C=CC=3OCOC3C2)N1O)C)C,O=C1C=C(C=CC(O)(C)C)C(O)C(Cl)C1(O)C,O=C(OC)CNC(=O)C1=CNC(=O)C=2C=CC=CC21,O=C1NC(=O)N(C=C1C)C2OC(CO)C(O)C2F,O=C(O)C1NC(C(=O)O)CC=2C=3C=CC=CC3NC21,O=C(O)C=1C=CC=CC1NC2=CC(=O)N(C2=O)CC,[O-][NH+]1C=2C=CC=C(OC)C2[NH+]([O-])C=3C=CC=C(O)C31,OC1=C(OC)C=2OC=CC2C(OC)=C1C3=NNC=C3,O=C(O)C1=CC=C(C=C1)NC2=CC(=O)N(C(=O)C)C2,O=C1C=2C=CC=CC2C(=O)C3=CC4=C(C=C13)C(=CC4)C,O=C(O)C(NC(=O)C1NC(=O)CC1)CCSC,O=C(NC(=O)C(F)(F)F)NC1=CC=C(C=C1C)C,O=C1NC2CS(=O)C(CCCCC(=O)O)C2N1,O=C(O)CCCCC1SCC2NC(=O)NC12O,O=C(C=1C=CC=CC1)C(=O)C2=CC=CC=3C=CC=CC32 665,665,665,665,665,665,665,665,665,665,665,665,665,665,665,665,665 0.9861819698063766,1.0,0.9959469465940353,0.9923653591822654,0.9869810990758264,0.9748359527284622,0.979058390118835,0.9323855084381365,0.9044203553966712,0.9154579951483102,0.8799178560988621,0.8763310407077053,0.8508289272965777,0.8337844507162208,0.8306483899411226,0.8305852388399341,0.7236161076337935 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C26H30N2O7,C25H29F3O6,C28H26N4O4,C28H26N4O4,C28H26N4O4,C26H30N2O7,C25H27FN4O5,C26H30N2O7,C25H28N3O7-,C27H30O8,C27H30O8,C27H30O8,C27H30O8,C28H26N4O4,C27H30O8,C28H26N4O4,C27H30O8,C26H30N2O7,C27H30O8,C25H28N3O7-,C28H26N4O4,C28H26N4O4,C28H26N4O4,C28H26N4O4,C25H28N3O7-,C27H30O8,C27H30O8,C28H26N4O4,C28H26N4O4,C27H30O8,C26H30N2O7,C26H30N2O7,C28H26N4O4,C27H30O8,C28H26N4O4,C27H30O8,C22H32N3O7S-,C30H30N2O2S,C27H30O8,C27H30O8,C27H30O8,C27H30O8,C27H30O8,C26H30N2O7,C28H26N4O4,C28H26N4O4,C27H30O8,C28H26N4O4,C27H30O8,C27H30O8,C27H30O8,C28H26N4O4,C27H30O8,C28H26N4O4,C28H26N4O4,C27H30O8,C27H30O8,C26H30N2O7,C24H34O8S,C24H34O8S,C28H26N4O4,C27H30O8,C27H31ClN2O4,C27H30O8,C20H34O13,C24H34O8S,C24H34O8S,C25H32F2O5S,C26H30N2O7 nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Benzopyrans,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Carboxylic acids and derivatives,Tannins,nan,nan,nan,Phenanthrenes and derivatives,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Furopyrans,nan,nan,nan,nan,Diazanaphthalenes,nan,nan,nan,nan,nan,nan,nan,nan 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InChI=1S/C35H48N2O13/c1-5-6-7-8-9-16-29(43)47-20-13-12-14-25(40)31(45)33-34(50-35(46)36-23(3)38)32-26(48-32)19-18-22(2)21-28(42)37(24(4)39)27(41)15-10-11-17-30(44)49-33/h10-12,14-15,17,21,25-26,31-34,40,45H,5-9,13,16,18-20H2,1-4H3,(H,36,38,46),InChI=1S/C35H48N2O13/c1-5-6-7-8-9-13-30(44)47-20-19-25(40)16-17-26(41)32-34(50-35(46)36-23(3)38)33-27(48-33)18-15-22(2)21-29(43)37(24(4)39)28(42)12-10-11-14-31(45)49-32/h10-12,14,16-17,21,25-27,32-34,40-41H,5-9,13,15,18-20H2,1-4H3,(H,36,38,46),InChI=1S/C35H44N8O8/c1-18(2)29(36)34(49)42-27(13-21-15-38-25-7-5-4-6-24(21)25)32(47)40-26(12-20-8-10-23(45)11-9-20)31(46)41-28(14-22-16-37-17-39-22)33(48)43-30(19(3)44)35(50)51/h4-11,15-19,26-30,38,44-45H,12-14,36H2,1-3H3,(H,37,39)(H,40,47)(H,41,46)(H,42,49)(H,43,48)(H,50,51),InChI=1S/C40H48O11/c1-21-22(2)40(28-12-16-33(36(20-28)48-8)50-24(4)38(44)26-10-14-31(45-5)34(18-26)46-6)51-39(21)27-11-15-32(35(19-27)47-7)49-23(3)37(43)25-9-13-29(41)30(42)17-25/h9-24,37-44H,1-8H3,InChI=1S/C39H48N2O10/c1-16-11-21-31(36-28(16)24(42)14-27(50-36)39(6)19(4)51-39)35(46)30-22(33(21)44)12-20(25-13-23(40(7)8)32(43)17(2)48-25)29(34(30)45)26-15-38(5,41(9)10)37(47)18(3)49-26/h11-12,14,17-19,23,25-26,32,37,43,45,47H,13,15H2,1-10H3,InChI=1S/C39H48N2O10/c1-16-11-21-30(36-28(16)24(43)14-27(50-36)39(6)19(4)51-39)35(46)31-23(42)12-20(26-15-38(5,41(9)10)37(47)18(3)49-26)29(32(31)34(21)45)25-13-22(40(7)8)33(44)17(2)48-25/h11-12,14,17-19,22,25-26,33,37,42,44,47H,13,15H2,1-10H3,InChI=1S/C39H48N2O10/c1-16-11-22-30(36-28(16)24(42)14-27(50-36)39(6)19(4)51-39)35(46)31-29(34(22)45)20(25-13-23(40(7)8)32(43)17(2)48-25)12-21(33(31)44)26-15-38(5,41(9)10)37(47)18(3)49-26/h11-12,14,17-19,23,25-26,32,37,43-44,47H,13,15H2,1-10H3,InChI=1S/C33H52O16/c1-16-9-19(34)12-31(3,4)33(16,42)8-7-17(2)48-29-26(38)25(37)24(36)22(49-29)13-45-30-27(39)32(41,15-47-30)14-46-28(40)18-10-20(43-5)23(35)21(11-18)44-6/h10-11,16-17,19,22,24-27,29-30,34-39,41-42H,7-9,12-15H2,1-6H3,InChI=1S/C34H56O11S2/c1-8-12-34-41-26-15-24-22-10-9-21-14-25(43-46(35,36)37)27(44-47(38,39)40)17-31(21,6)23(22)11-13-30(24,5)29(26)32(7,45-34)28(42-34)18-33(19(2)3)16-20(33)4/h19-29H,8-18H2,1-7H3,(H,35,36,37)(H,38,39,40) 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C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O,C15H22O nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,Organooxygen compounds,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,Organooxygen compounds,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Oxanes,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids 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CNP0165671,CNP0114252,CNP0300172,CNP0280431,CNP0258816,CNP0272572,CNP0304264,CNP0421565,CNP0152263,CNP0327767,CNP0263143,CNP0419367,CNP0003065,CNP0209126,CNP0434027,CNP0331325,CNP0116130,CNP0086325,CNP0240730,CNP0243489,CNP0120534,CNP0205208,CNP0158901,CNP0193333,CNP0274342,CNP0138739,CNP0122170,CNP0315984,CNP0137447,CNP0285718,CNP0202335,CNP0358488,CNP0231576,CNP0204779,CNP0315807,CNP0174503,CNP0396635,CNP0131075,CNP0157835,CNP0284548,CNP0180099,CNP0143222,CNP0414376,CNP0207814,CNP0155966,CNP0436052,CNP0250370,CNP0384100,CNP0215936,CNP0163231,CNP0227111,CNP0072274,CNP0232954,CNP0325693,CNP0392586,CNP0279354,CNP0287848,CNP0306866,CNP0294173,CNP0297679,CNP0222261,CNP0128446,CNP0253092,CNP0250042,CNP0192242,CNP0213042,CNP0176800,CNP0156094,CNP0272102,CNP0170001,CNP0164178,CNP0208808,CNP0207793,CNP0244506,CNP0215323,CNP0104123,CNP0298143,CNP0188742,CNP0278288,CNP0137232,CNP0333559,CNP0317476,CNP0242481,CNP0270855,CNP0199356,CNP0173400,CNP0351673,CNP0215648,CNP0215353,CNP0136958,CNP0282193,CNP0318945,CNP0108751,CNP0343555,CNP0176516,CNP0231665,CNP0298620,CNP0311556,CNP0291900,CNP0222200,CNP0253771,CNP0288092,CNP0144315,CNP0425668,CNP0218103,CNP0124560,CNP0176998,CNP0135346,CNP0434123,CNP0342234,CNP0276867,CNP0256646,CNP0291680,CNP0378556,CNP0360619,CNP0072273,CNP0322564,CNP0211106,CNP0356043,CNP0124190,CNP0109835,CNP0361856,CNP0073292,CNP0431013,CNP0295254,CNP0323396,CNP0119745,CNP0337992,CNP0191493,CNP0352194,CNP0215633,CNP0169154,CNP0181205,CNP0103566,CNP0147126,CNP0122575,CNP0267771,CNP0204339,CNP0198594,CNP0306077,CNP0128254,CNP0382638,CNP0311383,CNP0130571,CNP0214268,CNP0295018,CNP0170067,CNP0364617,CNP0356905,CNP0191367,CNP0121640,CNP0226731,CNP0217516,CNP0159192,CNP0303121,CNP0320575,CNP0357825,CNP0329694,CNP0393724,CNP0110293,CNP0223937,CNP0334810,CNP0207430,CNP0278815,CNP0122006,CNP0315946,CNP0220484,CNP0151764,CNP0180281,CNP0305111,CNP0142724,CNP0128051,CNP0118266,CNP0396468,CNP0259459,CNP0103296,CNP0274970,CNP0124050,CNP0246011,CNP0264151,CNP0362760,CNP0215657,CNP0110915,CNP0146949,CNP0138081,CNP0286021,CNP0125262,CNP0192811,CNP0226151,CNP0423784,CNP0304589,CNP0218507,CNP0182823,CNP0209781,CNP0320641,CNP0119861,CNP0087190,CNP0273468,CNP0205773,CNP0248843,CNP0230751,CNP0106445,CNP0147278,CNP0210291,CNP0189164,CNP0228364,CNP0304652,CNP0433299,CNP0434549,CNP0078038,CNP0324884,CNP0120738,CNP0329459,CNP0124061,CNP0121254,CNP0146223,CNP0235002,CNP0171556,CNP0283846,CNP0224014,CNP0425389,CNP0289524,CNP0417573,CNP0356322,CNP0193510,CNP0334640,CNP0331841,CNP0232470,CNP0158073,CNP0114263,CNP0127031,CNP0282214,CNP0268346,CNP0245145,CNP0118687,CNP0282118,CNP0117269,CNP0137462,CNP0203614,CNP0278177,CNP0209597,CNP0278226,CNP0232896,CNP0161890,CNP0203463,CNP0221869,CNP0104864,CNP0276056,CNP0105961,CNP0369606,CNP0233218,CNP0169505,CNP0170605,CNP0171791,CNP0334893,CNP0112488,CNP0166120,CNP0430159,CNP0191834,CNP0194212,CNP0245285,CNP0300782,CNP0107080,CNP0372090,CNP0258996,CNP0232781,CNP0255721,CNP0323402,CNP0279155,CNP0136102,CNP0202874,CNP0131663,CNP0367279,CNP0194240,CNP0126743,CNP0242903,CNP0198045,CNP0198978,CNP0283088,CNP0224043,CNP0283628,CNP0210859,CNP0103798,CNP0316166,CNP0131406,CNP0269591,CNP0246564,CNP0168387,CNP0072979,CNP0191787,CNP0017514,CNP0072091,CNP0144457,CNP0320795,CNP0109190,CNP0357353,CNP0215298,CNP0332694,CNP0285762,CNP0215077,CNP0279263,CNP0273549,CNP0278820,CNP0196973,CNP0171433,CNP0102757,CNP0202391,CNP0411324,CNP0199215,CNP0229232,CNP0366133,CNP0282717,CNP0266934,CNP0326589,CNP0247063,CNP0240386,CNP0268359,CNP0350513,CNP0327606,CNP0209332,CNP0267303,CNP0075362,CNP0277513,CNP0202490,CNP0323063,CNP0218881,CNP0137542,CNP0250458,CNP0173821,CNP0131941,CNP0313137,CNP0123971,CNP0017761,CNP0067053,CNP0167947,CNP0173259,CNP0150525,CNP0267642,CNP0425552,CNP0193646,CNP0206811,CNP0145423,CNP0253506,CNP0206391,CNP0399316,CNP0229666,CNP0145370,CNP0108064,CNP0103077,CNP0210510,CNP0183711,CNP0367657,CNP0245728,CNP0313626,CNP0242011,CNP0168227,CNP0231338,CNP0258244,CNP0303701,CNP0141147,CNP0072686,CNP0295257,CNP0258428,CNP0162912,CNP0423139,CNP0403633,CNP0321417,CNP0179514,CNP0326135,CNP0342255,CNP0166006,CNP0169246,CNP0289185,CNP0310178,CNP0137182,CNP0180423,CNP0194976,CNP0258389,CNP0106003,CNP0406230,CNP0302893,CNP0243172,CNP0264887,CNP0360576,CNP0365250,CNP0277011,CNP0368032,CNP0315568,CNP0223204,CNP0278630,CNP0277725,CNP0152704,CNP0164322,CNP0211428,CNP0171867,CNP0242548,CNP0145068,CNP0104375,CNP0256309,CNP0419738,CNP0228444,CNP0242091,CNP0263404,CNP0333896,CNP0219435,CNP0417686,CNP0194332,CNP0425655,CNP0191286,CNP0322890,CNP0161955,CNP0247116,CNP0230727,CNP0240614,CNP0256397,CNP0161851,CNP0195986,CNP0429100,CNP0269476,CNP0359229,CNP0163963,CNP0297640,CNP0125667,CNP0279487,CNP0326201,CNP0346210,CNP0326682,CNP0136011,CNP0203497,CNP0293552,CNP0425862,CNP0076927,CNP0094894,CNP0325868,CNP0398027,CNP0231994,CNP0265753,CNP0227218,CNP0265951,CNP0426450,CNP0286065,CNP0229120,CNP0310733,CNP0244092,CNP0260408,CNP0110606,CNP0185521,CNP0381082,CNP0203061,CNP0106941,CNP0328348,CNP0426482,CNP0202579,CNP0237428,CNP0314562,CNP0311721,CNP0177503,CNP0129041,CNP0394193,CNP0195655,CNP0338292,CNP0170410,CNP0323748,CNP0116838,CNP0307842,CNP0234778,CNP0176650,CNP0221735,CNP0270107,CNP0276131,CNP0002791,CNP0432953,CNP0121457,CNP0179635,CNP0127810,CNP0434905 C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C13H20N3O+,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2,C15H22O2 nan,nan,nan,nan,Fatty Acyls,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,Fatty Acyls,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,Prenol lipids,nan,nan,Organooxygen compounds,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Organooxygen compounds,Prenol lipids,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,Prenol lipids,nan,Organooxygen compounds,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,Prenol lipids,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,Carboxylic acids and derivatives,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Lactones,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Fatty Acyls,nan,nan,nan,nan,nan,Oxanes,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Fatty Acyls,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Benzofurans,nan,nan,nan,nan,nan,nan,nan,Naphthofurans,Phenol esters,nan,nan,Benzene and substituted derivatives,nan,nan 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1.0 InChI=1S/C11H6O4/c12-10-2-1-6-9(15-10)5-8-7(11(6)13)3-4-14-8/h1-5,13H CCMSLIB00003135515 Coumarins and derivatives C1=CC(=O)OC2=CC3=C(C=CO3)C(=C21)O 799 1.0 1.0 InChI=1S/C14H22O3/c1-13(2)5-4-6-14(3)8-9(12(16)17)10(15)7-11(13)14/h8,10-11,15H,4-7H2,1-3H3,(H,16,17) CCMSLIB00000854569 Hydroxy acids and derivatives CC1(C)CCCC2(C)\C=C(/C(O)CC12)C(O)=O 800 1.0 1.0 InChI=1S/C9H10O4/c1-5-3-6(10)4-7(11)8(5)9(12)13-2/h3-4,10-11H,1-2H3 CCMSLIB00004694549 Benzene and substituted derivatives COC(=O)c1c(C)cc(O)cc1O 895 1.0 1.0 InChI=1S/C13H16O2/c1-9(2)4-5-12-8-11(10(3)14)6-7-13(12)15/h4,6-8,15H,5H2,1-3H3 CCMSLIB00004692173 Organooxygen compounds CC(=O)c1ccc(O)c(CC=C(C)C)c1 1095 1.0 1.0,0.9627994287624364,0.9537606721690964,0.9019063177333974,0.8991388641071525,0.8908458233713564,0.8793315600097635,0.8778366066626876,0.8774249236688327,0.8688661777243913,0.8492493500090137,0.8432289107071806,0.838553967725198,0.8384856910418309,0.8373628643177644,0.8354226297064136,0.8353036497837546,0.8272840899653827,0.8269078319782868,0.8236987855821827,0.8230008885663775,0.8196915273380249,0.8073469309468189,0.8065080764140202,0.8064759295426107,0.7922567433030544,0.7762825317383905,0.7761064648594534,0.7623556422143409,0.7595378989478484,0.752182139606628,0.7486495224907685,0.7423434072675499,0.7414064425593738,0.7289475279041365,0.7247310733737697,0.7122041413663978,0.7090391010830775,0.6968305016344987,0.695374620356903,0.6945923317146374,0.6907468400688319,0.6900268221928659,0.6898466897036568,0.6687819108366118,0.6686238207197468,0.6483694620289023,0.6306848749823324,0.623807629002036,0.6141092856819066,0.6025849271028855,0.5994900543378785,0.5971465003619307,0.551243808945956,0.5470760783188179,0.4760601501519209,0.4291342530083343 InChI=1S/C13H18O3/c1-9(2)8-11-4-5-12(16-13(11)15)10(3)6-7-14/h4-6,9,14H,7-8H2,1-3H3,InChI=1S/C13H18O3/c1-7-3-4-9(13(15)16)5-11-8(2)12(14)6-10(7)11/h7,9-10H,3-6H2,1-2H3,(H,15,16),InChI=1S/C13H18O3/c1-8-2-3-9-6-11(9)7-10(13(15)16)4-5-12(8)14/h7,9,11-12,14H,1-6H2,(H,15,16),InChI=1S/C13H18O3/c1-9(2)12(8-13(14)15)10-4-6-11(16-3)7-5-10/h4-7,9,12H,8H2,1-3H3,(H,14,15),InChI=1S/C13H18O3/c1-10(2)9-16-12-6-3-11(4-7-12)5-8-13(14)15/h3-4,6-7,10H,5,8-9H2,1-2H3,(H,14,15),InChI=1S/C13H18O3/c1-9(12(14)15)11-6-4-10(5-7-11)8-13(2,3)16/h4-7,9,16H,8H2,1-3H3,(H,14,15),InChI=1S/C13H18O3/c1-2-3-4-8-7-11(15)12-9(8)5-6-10(14)13(12)16/h4,10,13-14,16H,2-3,5-7H2,1H3,InChI=1S/C13H18O3/c1-3-4-5-6-7-11-9-16-13(15)12(11)8-10(2)14/h3-6,10,14H,7-9H2,1-2H3,InChI=1S/C13H18O3/c1-3-4-5-6-7-8-9-11-10(2)12(14)16-13(11)15/h8-9H,3-7H2,1-2H3,InChI=1S/C13H18O3/c1-3-4-5-6-11-10(7-8-12(11)14)9-13(15)16-2/h4-5,7-8,10-11H,3,6,9H2,1-2H3,InChI=1S/C13H18O3/c1-8-10-7-9(12(15)16)3-5-13(10,2)6-4-11(8)14/h9H,3-7H2,1-2H3,(H,15,16),InChI=1S/C13H18O3/c1-5-9(2)6-7-11-10(3)12(15-4)8-13(14)16-11/h6-9H,5H2,1-4H3,InChI=1S/C13H18O3/c1-4-5-6-7-11-9(2)13(8-12(11)15)16-10(3)14/h5-6,13H,4,7-8H2,1-3H3,InChI=1S/C13H18O3/c1-4-5-6-11(14)10-7-12(15)9(2)13(8-10)16-3/h7-8,15H,4-6H2,1-3H3,InChI=1S/C13H18O3/c1-5-6-7-9(2)11-8-12(15-4)10(3)13(14)16-11/h7-8H,5-6H2,1-4H3,InChI=1S/C13H18O3/c1-8(2)6-9(3)11-7-12(15-5)10(4)13(14)16-11/h6-8H,1-5H3,InChI=1S/C13H18O3/c1-2-3-6-10-9-13(12(15)11(10)14)7-4-5-8-16-13/h6,11-12,14-15H,4-5,7-9H2,1H3,InChI=1S/C13H18O3/c1-10(8-14)3-2-4-11-5-6-12-13(7-11)16-9-15-12/h5-7,10,14H,2-4,8-9H2,1H3,InChI=1S/C13H18O3/c1-9(2)4-5-11-6-10(8-14)7-12(16-3)13(11)15/h4,6-7,14-15H,5,8H2,1-3H3,InChI=1S/C13H18O3/c1-9(2)12-6-5-11(7-13(12)15-4)8-16-10(3)14/h5-7,9H,8H2,1-4H3,InChI=1S/C13H18O3/c1-8-9(2)15-10(3)16-13(8)11-6-4-5-7-12(11)14/h4-10,13-14H,1-3H3,InChI=1S/C13H18O3/c1-8(14)5-6-10-9(2)12(16)11(15)7-13(10,3)4/h5-6,11,15H,7H2,1-4H3,InChI=1S/C13H18O3/c1-2-3-4-5-10-16-12-8-6-11(7-9-12)13(14)15/h6-9H,2-5,10H2,1H3,(H,14,15),InChI=1S/C13H18O3/c1-10(14)4-2-3-5-11-6-7-12-13(8-11)16-9-15-12/h6-8,10,14H,2-5,9H2,1H3,InChI=1S/C13H18O3/c1-3-4-5-9-16-13(14)11-7-6-8-12(10-11)15-2/h6-8,10H,3-5,9H2,1-2H3,InChI=1S/C13H18O3/c1-8(2)6-13(16)11-7-10(9(3)14)4-5-12(11)15/h4-5,7-9,14-15H,6H2,1-3H3,InChI=1S/C13H18O3/c1-9(2)7-12-8-11(13(15)16-12)6-4-5-10(3)14/h6-7,12H,4-5,8H2,1-3H3,InChI=1S/C13H18O3/c1-10(2)8-9-16-13(14)11-4-6-12(15-3)7-5-11/h4-7,10H,8-9H2,1-3H3,InChI=1S/C13H18O3/c1-9-5-6-10(11(14)7-9)13(4)8-15-12(2,3)16-13/h5-7,14H,8H2,1-4H3,InChI=1S/C13H18O3/c1-9(14)5-6-10-7-11(15)8-12(2,3)13(10,4)16/h5-7,16H,8H2,1-4H3,InChI=1S/C13H18O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h5-7,16H,8H2,1-4H3,InChI=1S/C13H18O3/c1-9(15)12-5-4-11-3-2-10(6-7-14)8-13(11)16-12/h2-3,8-9,12,14-15H,4-7H2,1H3,InChI=1S/C13H18O3/c1-6-9(4)16-5-10-11(6)7(2)12(14)8(3)13(10)15/h6,9,14-15H,5H2,1-4H3,InChI=1S/C13H18O3/c1-8(2)11-7-12(15-5)9(3)6-13(11)16-10(4)14/h6-8H,1-5H3,InChI=1S/C13H18O3/c1-8-6-11(7-9(2)13(8)16)10(3)12(15)4-5-14/h6-7,10,14,16H,4-5H2,1-3H3,InChI=1S/C13H18O3/c1-9(2)7-12(15)13(16)8-10-3-5-11(14)6-4-10/h3-6,9,12,14-15H,7-8H2,1-2H3,InChI=1S/C13H18O3/c1-4-6-10(2)16-13(14)11-7-5-8-12(9-11)15-3/h5,7-10H,4,6H2,1-3H3,InChI=1S/C13H18O3/c14-10-5-4-8-13(15)16-11-9-12-6-2-1-3-7-12/h1-3,6-7,14H,4-5,8-11H2,InChI=1S/C13H18O3/c1-9(2)5-6-10-7-11(15-3)8-12(16-4)13(10)14/h5,7-8,14H,6H2,1-4H3,InChI=1S/C13H18O3/c1-9(2)5-6-10-7-11(14)8-12(15-3)13(10)16-4/h5,7-8,14H,6H2,1-4H3,InChI=1S/C13H18O3/c1-9(2)7-12(15)13(16)8-10-3-5-11(14)6-4-10/h3-6,9,13-14,16H,7-8H2,1-2H3,InChI=1S/C13H18O3/c1-9-5-6-11(15)12(3,4)13(9,16)8-7-10(2)14/h5,7-8,16H,6H2,1-4H3,InChI=1S/C13H18O3/c1-9(14)4-5-11-12(2,3)6-10(15)7-13(11)8-16-13/h4-5,11H,6-8H2,1-3H3,InChI=1S/C13H18O3/c1-9(14)16-12-5-3-4-10-8-11(15)6-7-13(10,12)2/h8,12H,3-7H2,1-2H3,InChI=1S/C13H18O3/c1-9(14)10-4-5-12(15)11(8-10)6-7-13(2,3)16/h4-5,8,15-16H,6-7H2,1-3H3,InChI=1S/C13H18O3/c1-16-13(15)11-9-7-5-3-2-4-6-8-10-12-14/h3-6,8,10,12H,2,7,9,11H2,1H3,InChI=1S/C13H18O3/c1-2-3-4-5-6-13(16)10-7-11(14)9-12(15)8-10/h7-9,14-15H,2-6H2,1H3,InChI=1S/C13H18O3/c1-2-3-4-7-10-16-13(15)11-8-5-6-9-12(11)14/h5-6,8-9,14H,2-4,7,10H2,1H3,InChI=1S/C13H18O3/c1-7-5-11(14)13(15)10-4-8(2)12(16-3)6-9(7)10/h4,6-7,11,13-15H,5H2,1-3H3,InChI=1S/C13H18O3/c1-11(2)8-4-6-12(11,3)10(15)13(8)7-5-9(14)16-13/h8H,4-7H2,1-3H3,InChI=1S/C13H18O3/c1-10(2)13(15)9-16-12-5-3-11(4-6-12)7-8-14/h3-6,13-15H,1,7-9H2,2H3,InChI=1S/C13H18O3/c1-2-3-4-5-10-16-13(15)11-6-8-12(14)9-7-11/h6-9,14H,2-5,10H2,1H3,InChI=1S/C13H18O3/c1-3-8-16-12-9-4-5-11(15)13(9,2)7-6-10(12)14/h3,9,12H,1,4-8H2,2H3,InChI=1S/C13H18O3/c1-6-4-9-11(7(2)10(6)5-14)13(16)8(3)12(9)15/h4,8,12-16H,5H2,1-3H3,InChI=1S/C13H18O3/c1-5-6-7-10-8-12(15-3)13(16-4)9-11(10)14-2/h6-9H,5H2,1-4H3,InChI=1S/C13H18O3/c1-9(14)4-5-11-12(2)6-10(15)7-13(11,3)16-8-12/h4-5,11H,6-8H2,1-3H3,InChI=1S/C13H18O3/c1-4-16-9-5-6-11-7-8-12(14-2)13(10-11)15-3/h5-8,10H,4,9H2,1-3H3 222.125594436,222.125594436,222.125594436,222.125594436,222.125594436,222.125594436,222.125594436,222.125594436,222.125594436,222.125594436,222.125594436,222.125594436,222.125594436,222.125594436,222.125594436,222.125594436,222.125594436,222.125594436,222.125594436,222.125594436,222.125594436,222.125594436,222.125594436,222.125594436,222.125594436,222.125594436,222.125594436,222.125594436,222.125594436,222.125594436,222.125594436,222.125594436,222.125594436,222.125594436,222.125594436,222.125594436,222.125594436,222.125594436,222.125594436,222.125594436,222.125594436,222.125594436,222.125594436,222.125594436,222.125594436,222.125594436,222.125594436,222.125594436,222.125594436,222.125594436,222.125594436,222.125594436,222.125594436,222.125594436,222.125594436,222.125594436,222.125594436 CNP0429339,CNP0389356,CNP0257540,CNP0373529,CNP0397899,CNP0346806,CNP0090056,CNP0160087,CNP0357523,CNP0246050,CNP0243435,CNP0221759,CNP0154041,CNP0317860,CNP0104190,CNP0211128,CNP0196318,CNP0384415,CNP0301293,CNP0154899,CNP0219720,CNP0279890,CNP0071075,CNP0290135,CNP0142994,CNP0310024,CNP0206050,CNP0002672,CNP0284090,CNP0124571,CNP0276619,CNP0116336,CNP0184386,CNP0376492,CNP0355822,CNP0174079,CNP0050705,CNP0202563,CNP0176948,CNP0132724,CNP0109697,CNP0134682,CNP0154217,CNP0115610,CNP0374711,CNP0197244,CNP0357278,CNP0084718,CNP0266344,CNP0061532,CNP0169753,CNP0058720,CNP0219730,CNP0177904,CNP0185724,CNP0215152,CNP0237791 C13H18O3,C13H18O3,C13H18O3,C13H18O3,C13H18O3,C13H18O3,C13H18O3,C13H18O3,C13H18O3,C13H18O3,C13H18O3,C13H18O3,C13H18O3,C13H18O3,C13H18O3,C13H18O3,C13H18O3,C13H18O3,C13H18O3,C13H18O3,C13H18O3,C13H18O3,C13H18O3,C13H18O3,C13H18O3,C13H18O3,C13H18O3,C13H18O3,C13H18O3,C13H18O3,C13H18O3,C13H18O3,C13H18O3,C13H18O3,C13H18O3,C13H18O3,C13H18O3,C13H18O3,C13H18O3,C13H18O3,C13H18O3,C13H18O3,C13H18O3,C13H18O3,C13H18O3,C13H18O3,C13H18O3,C13H18O3,C13H18O3,C13H18O3,C13H18O3,C13H18O3,C13H18O3,C13H18O3,C13H18O3,C13H18O3,C13H18O3 nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Organooxygen compounds,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Phenols,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Phenol ethers,nan,nan O=C1OC(=CC=C1CC(C)C)C(=CCO)C,O=C(O)C1CC2=C(C(=O)CC2C(C)CC1)C,O=C(O)C1=CC2CC2CCC(=C)C(O)CC1,O=C(O)CC(C1=CC=C(OC)C=C1)C(C)C,O=C(O)CCC1=CC=C(OCC(C)C)C=C1,O=C(O)C(C1=CC=C(C=C1)CC(O)(C)C)C,O=C1C2=C(C(=CCCC)C1)CCC(O)C2O,O=C1OCC(=C1CC(O)C)CC=CC=CC,O=C1OC(=O)C(=C1C=CCCCCCC)C,O=C(OC)CC1C=CC(=O)C1CC=CCC,O=C1C(=C2CC(C(=O)O)CCC2(C)CC1)C,O=C1OC(C=CC(C)CC)=C(C(OC)=C1)C,O=C(OC1C(=C(C(=O)C1)CC=CCC)C)C,O=C(C1=CC(O)=C(C(OC)=C1)C)CCCC,O=C1OC(=CC(OC)=C1C)C(=CCCC)C,O=C1OC(=CC(OC)=C1C)C(=CC(C)C)C,OC1C(=CC#CC)CC2(OCCCC2)C1O,OCC(C)CCCC1=CC=C2OCOC2=C1,OC1=C(OC)C=C(C=C1CC=C(C)C)CO,O=C(OCC1=CC=C(C(OC)=C1)C(C)C)C,OC=1C=CC=CC1C2OC(OC(C)C2C)C,O=C(C=CC1=C(C(=O)C(O)CC1(C)C)C)C,O=C(O)C1=CC=C(OCCCCCC)C=C1,OC(C)CCCCC1=CC=C2OCOC2=C1,O=C(OCCCCC)C=1C=CC=C(OC)C1,O=C(C1=CC(=CC=C1O)C(O)C)CC(C)C,O=C1OC(C=C(C)C)CC1=CCCC(=O)C,O=C(OCCC(C)C)C1=CC=C(OC)C=C1,OC1=CC(=CC=C1C2(OC(OC2)(C)C)C)C,O=C(C=CC1=CC(=O)CC(C)(C)C1(O)C)C,O=C(C=CC1(O)C(=CC(=O)CC1(C)C)C)C,OCCC1=CC=C2C(OC(CC2)C(O)C)=C1,OC=1C(=C(O)C2=C(C1C)C(C)C(OC2)C)C,O=C(OC=1C=C(C(OC)=CC1C(C)C)C)C,O=C(CCO)C(C1=CC(=C(O)C(=C1)C)C)C,O=C(CC1=CC=C(O)C=C1)C(O)CC(C)C,O=C(OC(C)CCC)C=1C=CC=C(OC)C1,O=C(OCCC=1C=CC=CC1)CCCCO,OC=1C(OC)=CC(OC)=CC1CC=C(C)C,OC=1C=C(OC)C(OC)=C(C1)CC=C(C)C,O=C(CC(C)C)C(O)CC1=CC=C(O)C=C1,O=C(C=CC1(O)C(=CCC(=O)C1(C)C)C)C,O=C(C=CC1C2(OC2)CC(=O)CC1(C)C)C,O=C(OC1CCCC2=CC(=O)CCC21C)C,O=C(C1=CC=C(O)C(=C1)CCC(O)(C)C)C,O=CC=CC=CCC=CCCCC(=O)OC,O=C(C=1C=C(O)C=C(O)C1)CCCCCC,O=C(OCCCCCC)C=1C=CC=CC1O,OC1C2=CC(=C(OC)C=C2C(C)CC1O)C,O=C1OC2(C(=O)C3(C)CCC2C3(C)C)CC1,OCCC1=CC=C(OCC(O)C(=C)C)C=C1,O=C(OCCCCCC)C1=CC=C(O)C=C1,O=C1CCC2(C(=O)CCC2C1OCC=C)C,OCC1=C(C=C2C(=C1C)C(O)C(C)C2O)C,O(C=1C=C(OC)C(C=CCC)=CC1OC)C,O=C(C=CC1C2(OCC1(C)CC(=O)C2)C)C,O(C1=CC=C(C=CCOCC)C=C1OC)C 697,697,697,697,697,697,697,697,697,697,697,697,697,697,697,697,697,697,697,697,697,697,697,697,697,697,697,697,697,697,697,697,697,697,697,697,697,697,697,697,697,697,697,697,697,697,697,697,697,697,697,697,697,697,697,697,697 0.8086361472927345,1.0,0.9643115320828903,0.7789370977762073,0.7685111951668108,0.7692688698587641,0.8529351967340864,0.7780041467951153,0.8051450908353069,0.8422632203942281,0.9592322050201951,0.7334879767083728,0.7943891141298053,0.7510713501761314,0.7324891258794588,0.7299619156882219,0.761840274294109,0.7371254372307677,0.7303952837483438,0.7272846167485417,0.7287670142708761,0.8798423835417395,0.7192324030567221,0.7296194899311291,0.7183234649389458,0.7266800747659898,0.7571486592029415,0.7039316658137578,0.6961336624040972,0.839062645085719,0.8501737542124368,0.6978152553441418,0.6903789583068122,0.6902079249245832,0.7033995011696298,0.7083005604871989,0.6739065892757713,0.6786511732774271,0.66920126858266,0.667745265307803,0.693065311077089,0.7906776303244489,0.7543278113398519,0.7475223006990899,0.6704547932112133,0.72977054342619,0.6768348907850248,0.6376782568662445,0.6466062692579777,0.6474850537483913,0.6264795489374688,0.6236119488635727,0.6449573046467545,0.6071914859854516,0.5944589255056546,0.6306728868629969,0.5387138161516576 1.0 InChI=1S/C36H75N/c1-4-7-10-13-16-19-22-25-28-31-34-37(35-32-29-26-23-20-17-14-11-8-5-2)36-33-30-27-24-21-18-15-12-9-6-3/h4-36H2,1-3H3 521.5899514 CNP0081825 C36H75N nan N(CCCCCCCCCCCC)(CCCCCCCCCCCC)CCCCCCCCCCCC 1392 1.0 1.0 InChI=1S/C29H38N2O4/c1-6-18-17-31-10-8-20-14-27(33-3)29(35-5)16-23(20)25(31)12-21(18)11-24-22-15-28(34-4)26(32-2)13-19(22)7-9-30-24/h13-16,18,21,25H,6-12,17H2,1-5H3 CCMSLIB00004714032 nan CCC1CN2CCc3cc(OC)c(OC)cc3C2CC1CC1=NCCc2cc(OC)c(OC)cc21 1376 1.0 1.0,0.8613838747383193,0.842533370959559,0.604187324968375,0.4931890651036844,0.2849139376622959 InChI=1S/C39H68O6/c1-4-6-8-10-12-14-16-18-19-21-23-25-27-29-31-33-39(42)45-37(34-43-36(3)40)35-44-38(41)32-30-28-26-24-22-20-17-15-13-11-9-7-5-2/h6,8,12,14,18-19,37H,4-5,7,9-11,13,15-17,20-35H2,1-3H3,InChI=1S/C34H68N2O8/c1-25(35)28(39)22-18-14-11-13-17-21-27(38)20-16-12-9-7-5-3-4-6-8-10-15-19-23-29(26(2)36)43-34-33(42)32(41)31(40)30(24-37)44-34/h25-26,28-34,37,39-42H,3-24,35-36H2,1-2H3,InChI=1S/C34H68N2O8/c1-25(35)28(39)22-18-14-10-8-6-4-3-5-7-9-12-16-20-27(38)21-17-13-11-15-19-23-29(26(2)36)43-34-33(42)32(41)31(40)30(24-37)44-34/h25-26,28-34,37,39-42H,3-24,35-36H2,1-2H3,InChI=1S/C39H68O6/c1-24(2)25(3)12-13-26(4)30-16-17-31-29-15-14-27-22-28(18-20-33(27,5)32(29)19-21-34(30,31)6)44-38(10)35(7,23-40)45-39(11,43)37(9,42)36(38,8)41/h14,24-26,28-32,40-43H,12-13,15-23H2,1-11H3,InChI=1S/C39H68O6/c1-4-7-10-13-16-19-22-25-28-31-37(40)43-34-36(45-39(42)33-30-27-24-21-18-15-12-9-6-3)35-44-38(41)32-29-26-23-20-17-14-11-8-5-2/h7-12,36H,4-6,13-35H2,1-3H3,InChI=1S/C34H69N2O6P/c1-30(2)23-19-15-11-7-5-9-13-17-21-25-33(37)32(29-42-43(39,40)41-28-27-35)36-34(38)26-22-18-14-10-6-8-12-16-20-24-31(3)4/h21,25,30-33,37H,5-20,22-24,26-29,35H2,1-4H3,(H,36,38)(H,39,40) 632.5015898959999,632.4975671359998,632.4975671359998,632.5015898959999,632.5015898959999,632.489324558 CNP0151440,CNP0147382,CNP0431321,CNP0314190,CNP0235352,CNP0171000 C39H68O6,C34H68N2O8,C34H68N2O8,C39H68O6,C39H68O6,C34H69N2O6P Glycerolipids,Fatty Acyls,nan,nan,nan,nan O=C(OCC(OC(=O)CCCCCCCC=CCC=CCC=CCC)COC(=O)CCCCCCCCCCCCCCC)C,O=C(CCCCCCCCCCCCCCC(OC1OC(CO)C(O)C(O)C1O)C(N)C)CCCCCCCC(O)C(N)C,O=C(CCCCCCCCCCCCCCC(O)C(N)C)CCCCCCCC(OC1OC(CO)C(O)C(O)C1O)C(N)C,OCC1(OC(O)(C)C(O)(C)C(O)(C)C1(OC2CC3=CCC4C(CCC5(C)C(CCC45)C(C)CCC(C)C(C)C)C3(C)CC2)C)C,O=C(OCC(OC(=O)CCCCCCCC=CCC)COC(=O)CCCCCCCC=CCC)CCCCCCCC=CCC,O=C(NC(COP(=O)(O)OCCN)C(O)C=CCCCCCCCCCC(C)C)CCCCCCCCCCCC(C)C 1832,1832,1832,1832,1832,1832 1.0,0.07063957112332758,0.06999502344152644,0.06933763407175372,0.07541530553485583,0.04472169182150679 1.0,0.7349618228711572,0.600558843491179,0.5406844626110054 InChI=1S/C37H64O6/c1-3-4-5-15-19-30-20-17-22-33(41-30)34-25-26-36(43-34)35-24-23-32(42-35)31(38)21-16-13-11-9-7-6-8-10-12-14-18-29-27-28(2)40-37(29)39/h27-28,30-36,38H,3-26H2,1-2H3,InChI=1S/C37H64O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-33(39)34-25-26-36(43-34)35-24-23-32(42-35)21-18-16-17-20-31(38)28-30-27-29(2)41-37(30)40/h14-15,27,29,31-36,38-39H,3-13,16-26,28H2,1-2H3,InChI=1S/C37H64O6/c1-7-22(3)24(8-2)13-12-23(4)28-10-9-11-29-27-15-14-25-20-26(16-18-36(25,5)30(27)17-19-37(28,29)6)42-35-34(41)33(40)32(39)31(21-38)43-35/h14,22-24,26-35,38-41H,7-13,15-21H2,1-6H3,InChI=1S/C37H64O6/c1-9-23(21(2)3)11-10-22(4)25-13-14-26-24-12-15-29-35(5,6)30(17-19-37(29,8)27(24)16-18-36(25,26)7)43-34-33(41)32(40)31(39)28(20-38)42-34/h15,21-28,30-34,38-41H,9-14,16-20H2,1-8H3 604.4702897679999,604.4702897679999,604.4702897679999,604.4702897679999 CNP0150614,CNP0365230,CNP0419149,CNP0284738 C37H64O6,C37H64O6,C37H64O6,C37H64O6 nan,nan,nan,nan O=C1OC(C=C1CCCCCCCCCCCCC(O)C2OC(CC2)C3OC(CC3)C4OC(CCCCCC)CCC4)C,O=C1OC(C=C1CC(O)CCCCCC2OC(CC2)C3OC(CC3)C(O)CCC=CCCCCCCCCCCCC)C,OCC1OC(OC2CC3=CCC4C(CCC5(C)C(CCCC45)C(C)CCC(CC)C(C)CC)C3(C)CC2)C(O)C(O)C1O,OCC1OC(OC2CCC3(C(=CCC4C3CCC5(C)C(CCC45)C(C)CCC(CC)C(C)C)C2(C)C)C)C(O)C(O)C1O 1896,1896,1896,1896 1.0,0.015230796486129058,0.01317401901500252,0.012749987116071233 1.0,0.950745796948541,0.9449472011407108,0.9244469652357744,0.8514621116947244,0.8514621116947244,0.8390969493989343,0.8390969493989343,0.7586094013390543,0.745823838641217,0.6001755110686909,0.56659380310604,0.4883507098100252,0.4751058500774076,0.3874059166792864,0.3778477374648534,0.3573961532231962,0.3442613418030398,0.2712986252345203,0.2662999929365382,0.2464312059252616 InChI=1S/C36H56NO6/c1-2-3-4-5-8-13-31(38)14-9-6-7-10-15-33(35(41)42)34(40)20-22-36(43)21-11-12-29(36)25-30-24-28(26-37-30)23-27-16-18-32(39)19-17-27/h16-19,24,26,29,31,33-34,38-40,43H,2-15,20-23,25H2,1H3,(H,41,42)/q-1,InChI=1S/C37H58O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-36(40)43-28-31-26-35(42-5)33(37(41)34(31)27-38)23-22-30(4)25-32(39)24-29(2)3/h22,24,26-27,41H,6-21,23,25,28H2,1-5H3,InChI=1S/C37H58O6/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-37(40)41-29-28-35(30-42-33(5)38)36(43-34(6)39)27-26-32(4)24-22-23-31(2)3/h14-15,23,26,28,36H,7-13,16-21,25,27,29-30H2,1-6H3,InChI=1S/C37H58O6/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-37(40)41-29-28-35(30-42-33(5)38)36(43-34(6)39)27-26-32(4)24-22-23-31(2)3/h14-15,23,26,30,36H,7-13,16-21,25,27-29H2,1-6H3,InChI=1S/C32H58N2O8/c1-22(2)15-13-11-9-7-8-10-12-14-16-27(36)42-24-18-19-25(32(40)34(5)21-24)33-31(39)30(41-6)29(38)28(37)26(35)20-17-23(3)4/h17,20,22-26,28-30,35,37-38H,7-16,18-19,21H2,1-6H3,(H,33,39),InChI=1S/C32H58N2O8/c1-6-7-8-9-10-11-12-13-14-15-16-17-27(36)42-24-19-20-25(32(40)34(4)22-24)33-31(39)30(41-5)29(38)28(37)26(35)21-18-23(2)3/h18,21,23-26,28-30,35,37-38H,6-17,19-20,22H2,1-5H3,(H,33,39),InChI=1S/C32H58N2O8/c1-22(2)15-13-11-9-7-6-8-10-12-14-16-27(36)42-24-18-19-25(31(39)33-21-24)34-32(40)30(41-5)29(38)28(37)26(35)20-17-23(3)4/h17,20,22-26,28-30,35,37-38H,6-16,18-19,21H2,1-5H3,(H,33,39)(H,34,40),InChI=1S/C32H58N2O8/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-27(36)42-24-19-20-25(31(39)33-22-24)34-32(40)30(41-4)29(38)28(37)26(35)21-18-23(2)3/h18,21,23-26,28-30,35,37-38H,5-17,19-20,22H2,1-4H3,(H,33,39)(H,34,40),InChI=1S/C33H54N6O4/c1-19(2)17-26(37-31(41)27(34-9)20(3)4)30(40)38-28(21(5)6)33(43)39(10)29(22(7)8)32(42)35-16-15-23-18-36-25-14-12-11-13-24(23)25/h11-14,18-22,26-29,34,36H,15-17H2,1-10H3,(H,35,42)(H,37,41)(H,38,40),InChI=1S/C37H58O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-35(40)42-28-30-25-34(41-5)32-22-23-37(4,26-31(39)24-29(2)3)43-36(32)33(30)27-38/h24-25,27H,6-23,26,28H2,1-5H3,InChI=1S/C35H56N3O5/c1-2-3-4-5-8-13-30(39)14-9-6-7-10-15-31(34(41)42)32(40)16-18-35(43)25-27(21-26-17-20-38-33(36)23-26)22-28(35)24-29-12-11-19-37-29/h11-12,17,19-20,23,27-28,30-32,39-40,43H,2-10,13-16,18,21-22,24-25H2,1H3,(H2,36,38)(H,41,42)/q-1,InChI=1S/C37H58O6/c1-8-9-10-11-12-13-14-15-16-17-18-19-29(38)42-32-24(2)22-36-25(3)20-28-30(34(28,4)5)27(31(36)39)21-26-23-41-35(6,7)43-33(26)37(32,36)40/h21-22,25,27-28,30,32-33,40H,8-20,23H2,1-7H3,InChI=1S/C37H58O6/c1-23(2)25-14-19-37(22-42-31(40)13-12-30(39)41-9)21-20-35(7)26(32(25)37)10-11-28-34(6)17-16-29(43-24(3)38)33(4,5)27(34)15-18-36(28,35)8/h25-29,32H,1,10-22H2,2-9H3,InChI=1S/C37H58O6/c1-11-20-41-31(40)37-18-16-32(4,5)21-26(37)25-12-13-29-34(8)22-27(42-23(2)38)30(43-24(3)39)33(6,7)28(34)14-15-36(29,10)35(25,9)17-19-37/h12,26-30H,11,13-22H2,1-10H3,InChI=1S/C37H58O6/c1-10-11-12-13-29(40)43-33-31(41)30-22(4)26(39)16-18-35(30,7)32-27(42-23(5)38)20-28-34(6)17-14-24(21(2)3)25(34)15-19-36(28,8)37(32,33)9/h24-28,30-33,39,41H,2,4,10-20H2,1,3,5-9H3,InChI=1S/C37H58O6/c1-23(2)25-14-19-37(22-42-24(3)38)21-20-35(7)26(32(25)37)10-11-28-34(6)17-16-29(43-31(40)13-12-30(39)41-9)33(4,5)27(34)15-18-36(28,35)8/h25-29,32H,1,10-22H2,2-9H3,InChI=1S/C37H58O6/c1-22(2)25(24-8-7-13-35(19-24)11-5-6-12-35)16-30(39)23(3)26-10-15-37(43)28-17-31(40)29-18-32(41)33(42)20-34(29,4)27(28)9-14-36(26,37)21-38/h17,22-23,26-27,29-30,32-33,38-39,41-43H,5-16,18-21H2,1-4H3,InChI=1S/C37H58O6/c1-4-7-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-28-31-37(40)43-34(32-41-35(38)29-26-8-5-2)33-42-36(39)30-27-9-6-3/h10-11,13-14,16-17,19-20,22-23,25,28,34H,4-9,12,15,18,21,24,26-27,29-33H2,1-3H3,InChI=1S/C37H58O6/c1-27(2)11-8-14-30(29-12-6-5-7-13-29)15-9-16-31(26-43-24-23-39)33-19-21-37(35(33)41)34(17-10-22-38)32(28(3)25-40)18-20-36(37,4)42/h9,11,15-16,25,33-35,38-39,41-42H,5-8,10,12-14,17-24,26H2,1-4H3,InChI=1S/C37H58O6/c1-31(2)18-24-23-17-25(40)30-35-13-7-8-14-36(30,16-9-26(35)33(4,29(43)20-38)27(41)10-15-35)32(23,3)19-28(42)37(24,22-39)34(21-31)11-5-6-12-34/h17,24,26-30,38-39,41-43H,5-16,18-22H2,1-4H3,InChI=1S/C37H58O6/c1-11-22(2)31(41)43-29-19-32(4,5)18-25-24-12-13-27-34(8)16-15-28(40)33(6,7)26(34)14-17-35(27,9)36(24,10)20-30(42-23(3)39)37(25,29)21-38/h11-12,25-30,38,40H,13-21H2,1-10H3 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CNP0001927,CNP0283288,CNP0142758,CNP0188057,CNP0181055,CNP0340669,CNP0297319,CNP0426234,CNP0223602,CNP0149025,CNP0391151,CNP0282624,CNP0104136,CNP0071501,CNP0216730,CNP0299597,CNP0151222,CNP0222608,CNP0332643,CNP0322314,CNP0293129,CNP0393153,CNP0156102,CNP0056159,CNP0197129,CNP0264446,CNP0173450,CNP0122270,CNP0201264,CNP0125193,CNP0193360,CNP0199477,CNP0396091,CNP0386780,CNP0331932,CNP0259219,CNP0323283,CNP0194235,CNP0092306,CNP0327739,CNP0352733,CNP0078172,CNP0288883,CNP0414351,CNP0295896,CNP0391784,CNP0117906,CNP0264393,CNP0085858 C23H38O4,C23H38O4,C23H38O4,C23H38O4,C23H38O4,C23H38O4,C23H38O4,C23H38O4,C23H38O4,C23H38O4,C23H38O4,C23H38O4,C23H38O4,C23H38O4,C23H38O4,C23H38O4,C23H38O4,C23H38O4,C23H38O4,C23H38O4,C23H38O4,C19H34N6O2,C23H38O4,C23H38O4,C23H38O4,C23H38O4,C23H38O4,C23H38O4,C23H38O4,C23H38O4,C23H38O4,C23H38O4,C23H38O4,C23H38O4,C23H38O4,C23H38O4,C23H38O4,C23H38O4,C23H38O4,C23H38O4,C23H38O4,C23H38O4,C23H38O4,C23H38O4,C23H38O4,C23H38O4,C23H38O4,C23H38O4,C20H42O4S nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Steroids and steroid derivatives,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,Dioxanes,nan,nan,nan,nan,nan,nan,nan O=C(OCC(O)CO)CCCCCCC=CCC=CCC=CCC=CCC,O=C(OC=1C(O)=CC(O)=CC1CCCCCCCCCCCCCCC)C,O=C(OCC(O)CO)CCCC=CCC=CCC=CCC=CCCCCC,O=C(OCC(O)CC(=O)C=CCCCCCC=CCC=CCCCCC)C,O=C(O)CC1(OOC(C)(CCCCCCCCC=CC=CC=CCC)C1)C,O=C(O)CCCC=CCC1C(=C)CC(O)C1C=CC(O)C(C)(C)CCCC,O=C(OC)CC1(OOC(C)(CCCCCCC=CC=CCC=CCC)C1)C,O=C(OC)C1=CCC2C(C)(C)CCCC2(C)C1CCC(C)CCOC(=O)C,O=C(OC1C(=C)C(CCC(C)CC(=O)OC)C2(C)CCCC(C)(C)C2C1)C,O=C(OCC1=CCC2C(C)(C)CCCC2(C)C1CCC(C)CC(=O)OC)C,O=C(O)CCCC=CCC1C(=O)CC(C)C1C=CC(O)C(C)(C)CCCC,O=C(OCC(O)CO)C=C(C)CCC1(C)C(C)CCC2(C(=C)CCCC21)C,O=C(OCC(O)CO)C=C(C)CCC1C(=C)CCC2C(C)(C)CCCC12C,OC1C=C(C(OC)OC)C(OC)CC2C3=C(CCC3(C)CCC12C)C(C)C,O=C(OCC(O)CO)C1C(=CCC2C1(C)CCC3C(C)(C)CCCC23C)C,O=C(OCC=C(C)CCC1OC1(C)CCC=C(C)C(O)CC(=C)C(C)C)C,O=C(OCCC(C)CCC1(C2=CCCC(C(=O)OC)(C)C2CCC1C)C)C,O=C(OCC1=CCCC2C1(C)CCC(C)C2(C)CCC3COC(OC)C3)C,O=C(OCCC(C)CCC1C(=C)CCC2C(C(=O)OC)(C)CCCC12C)C,O=C(OCC1(C)CCCC2(C)C(C(=C)CCC12)CCC(C)CC(=O)OC)C,O=C(OC1C=C(C)C2(C)CCC(C)C(C)(CCC(C)CC(=O)OC)C2C1)C,O=C(N(CCCOC)CC1CCCN2CCCCC21)CCCN3N=NN=C3,O=C(O)CC(O)(C)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC21C,O=C(OC1CCC2C3CCC4CC(OC)(OC)CCC4(C)C3CCC12C)C,O=C(OCCC)C1C(=CCC2C1(C)CCC3C(C)(C)C(O)C(O)CC23C)C,O=C(OC1CCC2(C)C(CCC34CC(CCC23)C(OC)(CO)C4)C1(C)C)C,O=C(OC1CCC2(C)C(CCC3C2CCC4(C)C(CCC34O)C(O)C)C1)C,O=C1OC2(C)CC(OOC2C1)(C)CCCCCCCCC=CC=CCCC,O=C1CCC2C(C)(C)CCCC2(C)C3(O)CCC(C)(C4OC(OC4)(C)C)C13,O=C1C=C(OC)C(=O)C(=C1O)CCCCCCCCCCCCCCCC,O=C1C(C)C2C(C)(C)CCCC2(C)C3(OC4(COC(OCC)C4)CC3)C1C,O=C1C=C(C(=O)C(O)=C1O)CCCCCCCCCCCCCCCCC,OC1C2=CC(C)(CCC2C3(C)CCC(O)C(C)(C)C3C1)C4OC(OC4)(C)C,O1CCC2(OC3(CC2)C(C)CCC4C5(C)COC(OC5CCC43C)(C)C)C1,O=C(OC)C1(C)CCCC2(C)C1(C)CCC34CCC(CC32C)C(O)(CO)C4,O=C1C(O)=C(C(=O)C(OC)=C1C)CCCCCCCCCCCCCCC,O=C(O)C1=CCC2C(C)(C)CCCC2(C)C1CCC(C)COC(=O)C(C)C,O=C(CCC1=CC=C(O)C(OC)=C1)CC(OCC)CCCCCCCCC,O=C(O)C1=C(O)C=C(O)C(=C1CCCCCCCCCCCCC(C)C)C,OCC1(C)CC(O)CC2(C)C3C(=CC(C)(CC3)C4OC(OC4)(C)C)CCC12,O=C(OC(CO)CO)CCCCCCC=CCC=CCC=CCC=CCC,O=C(O)C(C)C1OOC(C)(CC1)CCC2C(C)CCC3(C(=C)CCCC23)C,O=C(OC(CO)CO)CCCC=CCC=CCC=CCC=CCCCCC,OC1=C(OC)C=C(OC)C(O)=C1CCCCCCCCCC=CCCCC,O=C(OC(CO)CO)C=C(C)CCC1(C)C(C)CCC2(C(=C)CCCC21)C,O=C(OC(CO)CO)C=C(C)CCC1C(=C)CCC2C(C)(C)CCCC12C,O=C(CCC1=CC=C(O)C(OC)=C1)CC(O)CCCCCCCCCCC,O=C1C=C(O)C(=O)C(=C1O)CCCCCCCCCCCCCCCCC,O=S(=O)(O)OCCCCCCCCCCCCCCCCCCCC 1413,1413,1413,1413,1413,1413,1413,1413,1413,1413,1413,1413,1413,1413,1413,1413,1413,1413,1413,1413,1413,1413,1413,1413,1413,1413,1413,1413,1413,1413,1413,1413,1413,1413,1413,1413,1413,1413,1413,1413,1413,1413,1413,1413,1413,1413,1413,1413,1413 1.0,0.0047903713077792655,0.0056462011410712745,0.005336184359857266,0.004965795267166503,0.0051114580869351224,0.005084393289028851,0.005646840768114475,0.005492175787946635,0.005687340801199271,0.005056859545513929,0.005429618260725605,0.005354396766247338,0.005509372990451132,0.00601395874673905,0.005287498917383406,0.00559582236232276,0.0063057464099019675,0.00525791921885353,0.005247627795777766,0.005534909349930362,0.004531599851612989,0.004668169752601911,0.004943101787153171,0.00540476113328091,0.004924411044366955,0.004894946412100844,0.004819453111591269,0.005085262085369171,0.00466152750428135,0.005280383889644042,0.0045882168199104885,0.006452064974701933,0.005313745946112627,0.004718608446725897,0.004549070079153033,0.005206116877962748,0.004347410045539495,0.004269843927732152,0.006601923983490582,0.005322415269515511,0.004383677379074638,0.004978178924526859,0.0042032834368124425,0.004563160551950397,0.00449936757128591,0.004000157756861556,0.004157954900216766,0.002772676645337672 1.0,1.0,0.9634839008921589,0.9601802540608776,0.959886941619083,0.9460095211308366,0.943528638397634,0.9395533253517684,0.9388120147478778,0.9182938876141864,0.9177232601477668,0.9177232601477668,0.886025604188663,0.8833613932664894,0.8770875099455796,0.8759733941044824,0.86906756443194,0.8627825734693981,0.8256435165233541,0.8229511793553059,0.8171826467123587,0.8161204392048138,0.8041500794119032,0.8007970582762751,0.7744484579869874,0.756273767279721,0.756273767279721,0.7556755768590901,0.7493892387220727,0.643676606350975,0.626962631857755,0.6255481316125239,0.6169734439002393,0.6137763307393996,0.532630368521224,0.4776350097242257 InChI=1S/C25H42O5/c1-7-24(5,30-22-21(28)20(27)18(26)15-29-22)14-11-17-16(2)9-10-19-23(3,4)12-8-13-25(17,19)6/h7,9,17-22,26-28H,1,8,10-15H2,2-6H3,InChI=1S/C25H42O5/c1-7-24(5,30-22-21(28)20(27)18(26)15-29-22)14-11-17-16(2)9-10-19-23(3,4)12-8-13-25(17,19)6/h7,17-22,26-28H,1-2,8-15H2,3-6H3,InChI=1S/C25H42O5/c1-8-9-20(26)30-25(6)13-12-19(28-7)24(5,27)14-18-21-16(4)10-11-17(15(2)3)22(21)23(25)29-18/h15,17-19,21-23,27H,4,8-14H2,1-3,5-7H3,InChI=1S/C25H42O5/c1-8-22(27)30-21(16-29-18(3)26)25(7,28)15-12-19-17(2)10-11-20-23(4,5)13-9-14-24(19,20)6/h19-21,28H,2,8-16H2,1,3-7H3,InChI=1S/C25H42O5/c1-17(14-23(28)29-16-20(15-26)30-19(3)27)8-10-21-18(2)9-11-22-24(4,5)12-7-13-25(21,22)6/h17,20,22,26H,7-16H2,1-6H3,InChI=1S/C25H42O5/c1-17(14-23(28)30-20(15-26)16-29-19(3)27)8-10-21-18(2)9-11-22-24(4,5)12-7-13-25(21,22)6/h17,20,22,26H,7-16H2,1-6H3,InChI=1S/C25H42O5/c1-6-9-20-13-16(2)12-19(5)24(27)22(26)15-21-14-18(4)23(29-21)11-8-7-10-17(3)25(28)30-20/h17-21,23-24,27H,2,6-15H2,1,3-5H3,InChI=1S/C25H42O5/c1-6-9-20-13-16(2)12-19(5)24(27)22(26)15-21-14-18(4)23(29-21)11-8-7-10-17(3)25(28)30-20/h17-23,26H,2,6-15H2,1,3-5H3,InChI=1S/C25H42O5/c1-17(14-23(28)30-16-20(27)15-29-19(3)26)8-10-21-18(2)9-11-22-24(4,5)12-7-13-25(21,22)6/h17,20,22,27H,7-16H2,1-6H3,InChI=1S/C25H42O5/c1-20(26)16-14-12-10-8-6-5-7-9-11-13-15-17-21-18-22(28-2)19-23(29-3)24(21)25(27)30-4/h18-20,26H,5-17H2,1-4H3,InChI=1S/C25H42O5/c1-18(12-17-25(27)19(2)11-9-14-23(25,4)5)10-8-15-24(6)16-13-21(29-30-24)20(3)22(26)28-7/h20-21,27H,1-2,8-17H2,3-7H3,InChI=1S/C25H42O5/c1-18(12-17-25(27)19(2)11-9-14-23(25,4)5)10-8-15-24(6)16-13-21(29-30-24)20(3)22(26)28-7/h10,20-21,27H,2,8-9,11-17H2,1,3-7H3,InChI=1S/C25H42O5/c1-17(14-23(28)29-16-20(15-26)30-19(3)27)11-13-25(6)18(2)9-10-21-22(25)8-7-12-24(21,4)5/h8,17-18,20-21,26H,7,9-16H2,1-6H3,InChI=1S/C25H42O5/c1-17(14-23(28)30-20(15-26)16-29-19(3)27)11-13-25(6)18(2)9-10-21-22(25)8-7-12-24(21,4)5/h8,17-18,20-21,26H,7,9-16H2,1-6H3,InChI=1S/C25H42O5/c1-8-21(28-7)19(5)24-25(6,30-24)15-16(2)10-9-11-17(3)23-18(4)12-13-20(29-23)14-22(26)27/h9-11,16,18-21,23-24H,8,12-15H2,1-7H3,(H,26,27),InChI=1S/C25H42O5/c1-17(14-23(28)30-21(15-26)16-29-20(4)27)10-12-24(5)19(3)11-13-25(6)18(2)8-7-9-22(24)25/h17,19,21-22,26H,2,7-16H2,1,3-6H3,InChI=1S/C25H42O5/c1-17(14-23(28)30-16-20(27)15-29-19(3)26)11-13-25(6)18(2)9-10-21-22(25)8-7-12-24(21,4)5/h8,17-18,20-21,27H,7,9-16H2,1-6H3,InChI=1S/C25H42O5/c1-17(13-10-16-25(4,5)30-8)11-9-12-18(2)14-15-20-19(3)21(26)23(28-6)24(29-7)22(20)27/h11,14,19-20,22,27H,9-10,12-13,15-16H2,1-8H3,InChI=1S/C25H42O5/c1-7-23(4,30-22-21(28)20(27)18(26)15-29-22)13-14-25(6)17(3)11-12-24(5)16(2)9-8-10-19(24)25/h7,9,17-22,26-28H,1,8,10-15H2,2-6H3,InChI=1S/C25H42O5/c1-10-23(7,28)14-15-24(8)16(2)19(29-17(3)26)20(30-18(4)27)21-22(5,6)12-11-13-25(21,24)9/h10,16,19-21,28H,1,11-15H2,2-9H3,InChI=1S/C25H42O5/c1-14(5-8-20(27)30-4)16-6-7-17-21-18(10-12-24(16,17)2)25(3)11-9-15(26)13-19(25)22(28)23(21)29/h14-19,21-23,26,28-29H,5-13H2,1-4H3,InChI=1S/C26H38N4O/c1-17(2)23-14-20(15-26-28-24-7-5-6-8-25(24)29-26)18(3)13-21(23)16-27-22-9-11-30(12-10-22)19(4)31/h5-8,13,17,20-23,27H,9-12,14-16H2,1-4H3,(H,28,29),InChI=1S/C23H39N3O4/c1-16-21(28)14-20(26-12-11-24-15-26)23(25-16)18-9-7-17(8-10-18)5-3-2-4-6-19(27)13-22(29)30/h11-12,15-21,23,25,27-28H,2-10,13-14H2,1H3,(H,29,30)/p+1,InChI=1S/C25H42O5/c1-14(5-8-22(29)30-4)23-20(27)12-19-17-7-6-15-11-16(26)9-10-24(15,2)18(17)13-21(28)25(19,23)3/h14-21,23,26-28H,5-13H2,1-4H3,InChI=1S/C25H42O5/c1-8-17(3)22(28)30-20-15-18(4)23(5,13-11-16(2)14-21(26)27)19-10-9-12-24(6,29)25(19,20)7/h8,16,18-20,29H,9-15H2,1-7H3,(H,26,27),InChI=1S/C25H42O5/c1-17(2)14-22(28)30-16-23(4)11-7-12-24(5)19(23)10-13-25(6,29)20(24)9-8-18(3)15-21(26)27/h14,18-20,29H,7-13,15-16H2,1-6H3,(H,26,27),InChI=1S/C25H42O5/c1-7-18(3)22(28)30-16-23(4)12-8-13-24(5)19(23)11-14-25(6,29)20(24)10-9-17(2)15-21(26)27/h7,17,19-20,29H,8-16H2,1-6H3,(H,26,27),InChI=1S/C26H38N4O/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-15-23(5)16-17-30-19-27-25-24(30)26(31)28-18-29(25)6/h10,12,14,16,18-19H,7-9,11,13,15,17H2,1-6H3,InChI=1S/C25H42O5/c1-14(5-8-22(29)30-4)17-6-7-18-23-19(13-21(28)25(17,18)3)24(2)10-9-16(26)11-15(24)12-20(23)27/h14-21,23,26-28H,5-13H2,1-4H3,InChI=1S/C25H42O5/c1-16(12-14-29-18(3)26)9-10-20-17(2)21(30-19(4)27)15-22-24(5,6)23(28-8)11-13-25(20,22)7/h16,21-23H,9-15H2,1-8H3,InChI=1S/C25H42O5/c1-16(12-14-29-18(3)26)9-10-20-17(2)21(28-8)15-22-24(5,6)23(30-19(4)27)11-13-25(20,22)7/h16,21-23H,9-15H2,1-8H3,InChI=1S/C26H36N4O/c1-27(2)17-20-6-4-5-7-23(20)24-8-9-25-21-14-19(16-30(25)26(24)31)15-29(18-21)22-10-12-28(3)13-11-22/h4-9,19,21-22H,10-18H2,1-3H3/p+2,InChI=1S/C26H38N4O/c1-29-26(15-25(28-29)20-6-4-3-5-7-20)24-18-30-13-12-21(24)14-22(30)17-27-16-19-8-10-23(31-2)11-9-19/h8-11,15,20-22,24,27H,3-7,12-14,16-18H2,1-2H3,InChI=1S/C23H39N3O4/c1-17-22(28)15-20(25-12-10-24-16-25)21-13-18(9-11-26(17)21)7-5-3-2-4-6-8-19(27)14-23(29)30/h10,12,16-22,27-28H,2-9,11,13-15H2,1H3,(H,29,30)/p+1,InChI=1S/C25H42O5/c1-14-10-19(28)25-15(2)6-7-16(25)20-22(3,11-17(14)25)8-9-23(20,4)12-18(27)21(29)24(5,30)13-26/h11,14-16,18-21,26-30H,6-10,12-13H2,1-5H3,InChI=1S/C25H42O5/c1-14-6-7-25-15(2)18(27)10-16(25)20-22(3,11-17(14)25)8-9-23(20,4)12-19(28)21(29)24(5,30)13-26/h11,14-16,18-21,26-30H,6-10,12-13H2,1-5H3 422.3032244439999,422.3032244439999,422.303224444,422.303224444,422.303224444,422.303224444,422.303224444,422.303224444,422.303224444,422.303224444,422.303224444,422.303224444,422.303224444,422.303224444,422.303224444,422.303224444,422.303224444,422.303224444,422.3032244439999,422.303224444,422.303224444,422.304561836,422.30133318009,422.303224444,422.303224444,422.303224444,422.303224444,422.304561836,422.303224444,422.303224444,422.3032244439999,422.30346467618,422.304561836,422.30133318009,422.303224444,422.303224444 CNP0248475,CNP0256439,CNP0253129,CNP0275533,CNP0356784,CNP0216082,CNP0294218,CNP0317172,CNP0137802,CNP0100383,CNP0185522,CNP0215793,CNP0310262,CNP0240662,CNP0081151,CNP0434385,CNP0317518,CNP0197673,CNP0223255,CNP0085776,CNP0188339,CNP0127627,CNP0089121,CNP0127328,CNP0267108,CNP0293742,CNP0315745,CNP0183364,CNP0398731,CNP0401666,CNP0104207,CNP0099942,CNP0251321,CNP0096148,CNP0385091,CNP0242330 C25H42O5,C25H42O5,C25H42O5,C25H42O5,C25H42O5,C25H42O5,C25H42O5,C25H42O5,C25H42O5,C25H42O5,C25H42O5,C25H42O5,C25H42O5,C25H42O5,C25H42O5,C25H42O5,C25H42O5,C25H42O5,C25H42O5,C25H42O5,C25H42O5,C26H38N4O,C23H40N3O4+,C25H42O5,C25H42O5,C25H42O5,C25H42O5,C26H38N4O,C25H42O5,C25H42O5,C25H42O5,C26H38N4O+2,C26H38N4O,C23H40N3O4+,C25H42O5,C25H42O5 nan,Prenol lipids,nan,Prenol lipids,nan,nan,Macrolides and analogues,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Steroids and steroid derivatives,Prenol lipids,nan,nan,nan,nan,nan,nan OC1COC(OC(C=C)(C)CCC2C(=CCC3C(C)(C)CCCC23C)C)C(O)C1O,OC1COC(OC(C=C)(C)CCC2C(=C)CCC3C(C)(C)CCCC23C)C(O)C1O,O=C(OC1(C)CCC(OC)C(O)(C)CC2OC1C3C2C(=C)CCC3C(C)C)CCC,O=C(OCC(OC(=O)CC)C(O)(C)CCC1C(=C)CCC2C(C)(C)CCCC12C)C,O=C(OC(CO)COC(=O)CC(C)CCC1=C(C)CCC2C1(C)CCCC2(C)C)C,O=C(OCC(OC(=O)CC(C)CCC1=C(C)CCC2C1(C)CCCC2(C)C)CO)C,O=C1OC(CC(=C)CC(C)C(O)C(=O)CC2OC(CCCCC1C)C(C)C2)CCC,O=C1OC(CC(=C)CC(C(=O)C(O)CC2OC(CCCCC1C)C(C)C2)C)CCC,O=C(OCC(O)COC(=O)CC(C)CCC1=C(C)CCC2C1(C)CCCC2(C)C)C,O=C(OC)C=1C(OC)=CC(OC)=CC1CCCCCCCCCCCCCC(O)C,O=C(OC)C(C)C1OOC(C)(CCCC(=C)CCC2(O)C(=C)CCCC2(C)C)CC1,O=C(OC)C(C)C1OOC(C)(CCC=C(C)CCC2(O)C(=C)CCCC2(C)C)CC1,O=C(OC(CO)COC(=O)CC(C)CCC1(C2=CCCC(C)(C)C2CCC1C)C)C,O=C(OCC(OC(=O)CC(C)CCC1(C2=CCCC(C)(C)C2CCC1C)C)CO)C,O=C(O)CC1OC(C(=CC=CC(C)CC2(OC2C(C)C(OC)CC)C)C)C(C)CC1,O=C(OCC(OC(=O)CC(C)CCC1(C)C(C)CCC2(C(=C)CCCC21)C)CO)C,O=C(OCC(O)COC(=O)CC(C)CCC1(C2=CCCC(C)(C)C2CCC1C)C)C,O=C1C(OC)=C(OC)C(O)C(CC=C(C)CCC=C(C)CCCC(OC)(C)C)C1C,OC1COC(OC(C=C)(C)CCC2(C)C(C)CCC3(C(=CCCC32)C)C)C(O)C1O,O=C(OC1C(OC(=O)C)C2C(C)(C)CCCC2(C)C(C)(CCC(O)(C=C)C)C1C)C,O=C(OC)CCC(C)C1CCC2C3C(O)C(O)C4CC(O)CCC4(C)C3CCC12C,O=C(N1CCC(NCC2C=C(C)C(CC3=NC=4C=CC=CC4N3)CC2C(C)C)CC1)C,O=C(O)CC(O)CCCCCC1CCC(CC1)C2[NH2+]C(C)C(O)CC2N3C=NC=C3,O=C(OC)CCC(C)C1C(O)CC2C3CCC4CC(O)CCC4(C)C3CC(O)C21C,O=C(OC1CC(C)C(C)(CCC(C)CC(=O)O)C2CCCC(O)(C)C12C)C(=CC)C,O=C(OCC1(C)CCCC2(C)C(CCC(C)CC(=O)O)C(O)(C)CCC12)C=C(C)C,O=C(OCC1(C)CCCC2(C)C(CCC(C)CC(=O)O)C(O)(C)CCC12)C(=CC)C,O=C1N=CN(C=2N=CN(C12)CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)C,O=C(OC)CCC(C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C,O=C(OCCC(C)CCC1=C(C)C(OC(=O)C)CC2C1(C)CCC(OC)C2(C)C)C,O=C(OCCC(C)CCC1=C(C)C(OC)CC2C1(C)CCC(OC(=O)C)C2(C)C)C,O=C1C(=CC=C2N1CC3CN(CC2C3)C4CC[NH+](C)CC4)C=5C=CC=CC5C[NH+](C)C,N1=C(C=C(N1C)C2CN3CCC2CC3CNCC4=CC=C(OC)C=C4)C5CCCCC5,O=C(O)CC(O)CCCCCCCC1CC[NH+]2C(C)C(O)CC(N3C=NC=C3)C2C1,OCC(O)(C)C(O)C(O)CC1(C)CCC2(C=C3C(C)CC(O)C34C(C)CCC4C21)C,OCC(O)(C)C(O)C(O)CC1(C)CCC2(C=C3C(C)CCC34C(C)C(O)CC4C21)C 1468,1468,1468,1468,1468,1468,1468,1468,1468,1468,1468,1468,1468,1468,1468,1468,1468,1468,1468,1468,1468,1468,1468,1468,1468,1468,1468,1468,1468,1468,1468,1468,1468,1468,1468,1468 1.0,0.006388309139395536,0.006994051585445731,0.00792180311634383,0.010162921781004015,0.010123906327214861,0.00760172117489784,0.008018336925460088,0.010894891114308566,0.005478010136388141,0.006085790045670774,0.006360696378752755,0.010138385757830845,0.01013089550427784,0.007033395804689442,0.009215610609578422,0.01090647607771584,0.005844120976665442,0.006282439466373525,0.006973952571112628,0.006176364691920925,0.00513996571102096,0.0051328346403443055,0.0060068912894494335,0.0070129804236191496,0.0064045623596712285,0.0064045623596712285,0.004957893758964712,0.0059947329454941205,0.006139212560623297,0.006312744659927767,0.004544470907422609,0.004519393572402744,0.004594998299624995,0.0049444577507643216,0.004829923338805078 1.0 InChI=1S/C19H38O4/c1-2-3-4-5-6-7-8-10-13-18(21)14-11-9-12-15-23-17-19(22)16-20/h11,14,18-22H,2-10,12-13,15-17H2,1H3/b14-11+ CCMSLIB00005436457 Fatty Acyls CCCCCCCCCCC(O)/C=C/CCCOCC(O)CO 1370 1.0 1.0,1.0,0.9998607394179272,0.9392864872911136,0.9176963329140424,0.8695759557072508 InChI=1S/C21H42O4/c1-19(2)15-13-11-9-7-5-3-4-6-8-10-12-14-16-21(24)25-18-20(23)17-22/h19-20,22-23H,3-18H2,1-2H3,InChI=1S/C21H42O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h20,22-23H,2-19H2,1H3,InChI=1S/C21H42O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-20(18-22)19-23/h20,22-23H,2-19H2,1H3,InChI=1S/C21H42O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24-19-21(18-22)25-20(2)23/h21-22H,3-19H2,1-2H3,InChI=1S/C21H42O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(23)21-24-18-19(17-22)25-21/h19-23H,2-18H2,1H3,InChI=1S/C21H42O4/c1-3-4-5-6-10-13-16-19(22)20(23)17-14-11-8-7-9-12-15-18-21(24)25-2/h19-20,22-23H,3-18H2,1-2H3 358.308309824,358.308309824,358.308309824,358.308309824,358.308309824,358.308309824 CNP0184914,CNP0209220,CNP0260693,CNP0105234,CNP0184818,CNP0241653 C21H42O4,C21H42O4,C21H42O4,C21H42O4,C21H42O4,C21H42O4 nan,nan,nan,nan,nan,nan O=C(OCC(O)CO)CCCCCCCCCCCCCCC(C)C,O=C(OCC(O)CO)CCCCCCCCCCCCCCCCC,O=C(OC(CO)CO)CCCCCCCCCCCCCCCCC,O=C(OC(CO)COCCCCCCCCCCCCCCCC)C,OCC1OC(OC1)C(O)CCCCCCCCCCCCCCCC,O=C(OC)CCCCCCCCCC(O)C(O)CCCCCCCC 1497,1497,1497,1497,1497,1497 1.0,1.0,0.9988899112692664,0.9799454719390301,0.9758561099056359,0.840419344295602 1.0 InChI=1S/C19H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(22)23-17-18(21)16-20/h18,20-21H,2-17H2,1H3 CCMSLIB00000849057 Glycerolipids CCCCCCCCCCCCCCCC(=O)OCC(O)CO 1363 1.0 1.0,1.0,0.9979219099666976,0.997240805339796,0.9952302693740548,0.970598104426952,0.967396596992297,0.9624182576332952,0.9541435316291308,0.950500476529591,0.9443924118582028,0.9322566477811012,0.8635676438865608,0.8329499455224384,0.8329499455224384,0.8259128742927481,0.7808267121360238,0.7763562682596045,0.7608874689624165,0.7393493061366261,0.6892361355598309,0.6598779342047058,0.5817174354551321,0.5658756825241179,0.544900677880031,0.5394709626289197,0.5373698188784755,0.5202772987350546,0.5122035150533408,0.4846047097957241,0.4801876719690324,0.4290906928582502,0.3729245482866298,0.3656323220178351,0.3555987601138641,0.3512180257310604,0.3463139832985913,0.3426415281402925,0.311435067054523,0.2383211063177306,0.2368110039053773,0.2348923695317302,0.2218416268665381,0.2202382782063782,0.2190144212571508,0.1733408492516422,0.1451429795998589,0.124243085374628,0.0868104897738931,0.0249408972758702 InChI=1S/C22H29NO5/c1-6-7-10-23-18(24)11-15-13(2)19-17(26-5)12-16-14(20(19)27-21(15)25)8-9-22(3,4)28-16/h12H,6-11H2,1-5H3,(H,23,24),InChI=1S/C22H29NO5/c1-12(2)11-23-18(24)9-15-13(3)19-17(26-6)10-16-14(20(19)27-21(15)25)7-8-22(4,5)28-16/h10,12H,7-9,11H2,1-6H3,(H,23,24),InChI=1S/C22H29NO5/c1-12(2)23-18(24)8-7-14-13(3)19-17(26-6)11-16-15(20(19)27-21(14)25)9-10-22(4,5)28-16/h11-12H,7-10H2,1-6H3,(H,23,24),InChI=1S/C22H29NO5/c1-7-12(2)23-18(24)10-15-13(3)19-17(26-6)11-16-14(20(19)27-21(15)25)8-9-22(4,5)28-16/h11-12H,7-10H2,1-6H3,(H,23,24),InChI=1S/C22H29NO5/c1-14(2)11-17(13-20(26)28-4)21-19(25)12-15(3)23(22(21)27)10-9-16-5-7-18(24)8-6-16/h5-8,12,14,17,24-25H,9-11,13H2,1-4H3,InChI=1S/C22H29NO5/c1-7-12(2)23-18(24)11-26-17-10-16-15(8-9-22(5,6)28-16)20-19(17)13(3)14(4)21(25)27-20/h10,12H,7-9,11H2,1-6H3,(H,23,24),InChI=1S/C22H30ClN3O/c1-15(2)26-20-9-8-18(23)12-17(20)13-21(26)22(27)24-14-16-6-5-11-25-10-4-3-7-19(16)25/h8-9,12-13,15-16,19H,3-7,10-11,14H2,1-2H3,(H,24,27),InChI=1S/C22H29NO5/c1-12(2)10-23-18(24)11-26-17-9-16-15(7-8-22(5,6)28-16)20-19(17)13(3)14(4)21(25)27-20/h9,12H,7-8,10-11H2,1-6H3,(H,23,24),InChI=1S/C22H29NO5/c1-14(2)10-13-27-19-8-6-17-15(3)18(22(26)28-21(17)16(19)4)7-9-20(25)23-11-5-12-24/h6,8,10,24H,5,7,9,11-13H2,1-4H3,(H,23,25),InChI=1S/C22H29NO5/c1-13-19-15(24)11-22(2,3)12-18(19)28-20(13)21(25)23-9-8-14-6-7-16(26-4)17(10-14)27-5/h6-7,10,15,24H,8-9,11-12H2,1-5H3,(H,23,25),InChI=1S/C20H26FN5O2/c1-26-12-16(23-20(27)22-15-5-3-2-4-6-15)11-17(26)19-24-18(25-28-19)13-7-9-14(21)10-8-13/h7-10,15-17H,2-6,11-12H2,1H3,(H2,22,23,27),InChI=1S/C22H29NO5/c1-5-6-7-14-16-9-15-18-11(2)20(21-19(25-4)12(3)22(24)28-21)27-17(18)8-13(26-16)10-23(14)15/h8,11,13-16,18H,5-7,9-10H2,1-4H3,InChI=1S/C22H29NO5/c1-13(9-11-18(24)23-15-6-4-5-7-15)8-10-16-20(25)19-17(12-28-22(19)26)14(2)21(16)27-3/h8,15,25H,4-7,9-12H2,1-3H3,(H,23,24),InChI=1S/C22H29NO5/c1-13(20(27)28)17-15(22(4)9-5-8-21(2,3)12-22)7-6-14-10-23(11-16(24)25)19(26)18(14)17/h6-7,13H,5,8-12H2,1-4H3,(H,24,25)(H,27,28),InChI=1S/C22H29NO5/c1-13(20(27)28)18-15-10-23(11-17(24)25)19(26)14(15)6-7-16(18)22(4)9-5-8-21(2,3)12-22/h6-7,13H,5,8-12H2,1-4H3,(H,24,25)(H,27,28),InChI=1S/C22H29NO5/c1-12(2)17(11-24)23-20(25)9-16-13(3)15-8-14-6-7-22(4,5)28-18(14)10-19(15)27-21(16)26/h8,10,12,17,24H,6-7,9,11H2,1-5H3,(H,23,25),InChI=1S/C22H29NO5/c1-6-14(2)12-13-19(24)23-20(16(4)18-10-8-7-9-11-18)22(27)28-17(5)15(3)21(25)26/h6-13,15-17,20H,1-5H3,(H,23,24)(H,25,26),InChI=1S/C20H29N5OS/c1-2-23-9-6-20(26,7-10-23)17-16-27-19(22-17)15-24-11-13-25(14-12-24)18-5-3-4-8-21-18/h3-5,8,16,26H,2,6-7,9-15H2,1H3,InChI=1S/C20H26N4O4/c1-20(2,3)9-17(25)21-13-8-14(24(4)10-13)19-22-18(23-28-19)12-5-6-15-16(7-12)27-11-26-15/h5-7,13-14H,8-11H2,1-4H3,(H,21,25)/p+1,InChI=1S/C22H29NO5/c1-5-6-8-21-14-7-9-23(21)13-10-15(21)27-22(14)16(13)11(2)18(28-22)19-17(25-4)12(3)20(24)26-19/h11,13-16H,5-10H2,1-4H3,InChI=1S/C22H29NO5/c1-11(2)14-18(25)22(27)17-16-15-13(19(26)23(16)9-10-28-22)12(24)5-6-20(15,3)7-8-21(14,17)4/h11,14,18,25,27H,5-10H2,1-4H3,InChI=1S/C20H29N5OS/c1-23-10-12-25(13-11-23)15-19-22-18(16-27-19)20(26)5-8-24(9-6-20)14-17-4-2-3-7-21-17/h2-4,7,16,26H,5-6,8-15H2,1H3,InChI=1S/C22H29NO5/c1-13-16-6-8-18(26-5)14(2)20(16)28-21(25)17(13)7-9-19(24)23-15-10-11-27-22(3,4)12-15/h6,8,15H,7,9-12H2,1-5H3,(H,23,24),InChI=1S/C22H29NO5/c1-28-22-20(27)11-9-17(8-10-19(26)13-18(25)3-2-12-24)21(22)16-6-4-15(14-23)5-7-16/h4-7,9,11,18,24-25,27H,2-3,8,10,12-14,23H2,1H3,InChI=1S/C22H29NO5/c1-4-14(2)21(25)28-20-11-16-10-17(12-19(20)23(16)3)27-22(26)18(13-24)15-8-6-5-7-9-15/h4-9,16-20,24H,10-13H2,1-3H3,InChI=1S/C17H29N3O7/c1-24-5-2-18-17(23)19-10-13-15(22)16-12(27-13)8-11(26-16)9-14(21)20-3-6-25-7-4-20/h11-13,15-16,22H,2-10H2,1H3,(H2,18,19,23),InChI=1S/C22H29NO5/c1-12(6-8-16(24)19-17(25)11-23-21(19)26)10-13(2)20-15(4)18-9-7-14(3)22(5,27-18)28-20/h6-8,10,13,15,18,20,24H,9,11H2,1-5H3,(H,23,26),InChI=1S/C22H29NO5/c1-7-22(23(2)3,17-11-9-8-10-12-17)15-28-21(24)16-13-18(25-4)20(27-6)19(14-16)26-5/h8-14H,7,15H2,1-6H3,InChI=1S/C20H29N5OS/c1-13(2)22-20(26)21-11-15-9-14-6-7-25(15)12-16(14)18-10-17(23-24(18)3)19-5-4-8-27-19/h4-5,8,10,13-16H,6-7,9,11-12H2,1-3H3,(H2,21,22,26),InChI=1S/C22H29NO5/c1-4-13-19-18(12(3)21(26)28-19)14-10-15(16-9-11(2)20(25)27-16)23-8-6-5-7-17(24)22(13,14)23/h11-13,15-16,19H,4-10H2,1-3H3,InChI=1S/C22H29NO5/c1-4-13-14-7-5-6-8-23-15(16-9-11(2)20(25)27-16)10-17(24)22(18(14)23)12(3)21(26)28-19(13)22/h11-13,15-16,19H,4-10H2,1-3H3,InChI=1S/C22H29NO5/c1-23-9-8-22-12-18(26-3)16(24)11-14(22)15(23)7-6-13-10-17(25-2)20(27-4)21(28-5)19(13)22/h10-12,15-16,24H,6-9H2,1-5H3,InChI=1S/C22H29NO5/c1-14-15(7-8-19(25-3)22(14)28-6)11-18(24)17-13-21(27-5)20(26-4)12-16(17)9-10-23-2/h7-8,12-13,23H,9-11H2,1-6H3,InChI=1S/C23H25N5O/c1-16-7-9-17(10-8-16)19-13-24-23(26-19)21-15-29-12-11-28(21)14-22-25-18-5-3-4-6-20(18)27(22)2/h3-10,13,21H,11-12,14-15H2,1-2H3,(H,24,26),InChI=1S/C17H29N3O7/c1-24-5-2-18-14(21)9-11-8-12-16(26-11)15(22)13(27-12)10-19-17(23)20-3-6-25-7-4-20/h11-13,15-16,22H,2-10H2,1H3,(H,18,21)(H,19,23),InChI=1S/C22H29NO5/c1-13-9-18(24-2)19(25-3)11-14(13)10-17-16-12-20(26-4)22(28-6)21(27-5)15(16)7-8-23-17/h9,11-12,17,23H,7-8,10H2,1-6H3,InChI=1S/C22H29NO5/c1-11-9-23-10-12-7-17(24)14-4-3-13-15(19(25)28-2)8-20(18(13)14)21(12,26)6-5-16(11)22(20,23)27/h5-6,11-13,15-17,24,26-27H,3-4,7-10H2,1-2H3,InChI=1S/C23H25N5O/c1-27(2)19-9-7-16(8-10-19)22-25-26-23(29-22)17-11-12-28(14-17)15-18-13-24-21-6-4-3-5-20(18)21/h3-10,13,17,24H,11-12,14-15H2,1-2H3,InChI=1S/C20H26FN5O2/c1-28-9-7-22-20(27)18-12-25-8-6-15(18)10-17(25)11-26-13-19(23-24-26)14-2-4-16(21)5-3-14/h2-5,13,15,17-18H,6-12H2,1H3,(H,22,27),InChI=1S/C20H26FN5O2/c1-28-13-17-10-26(24-23-17)11-18-8-15-6-7-25(18)12-19(15)20(27)22-9-14-2-4-16(21)5-3-14/h2-5,10,15,18-19H,6-9,11-13H2,1H3,(H,22,27),InChI=1S/C20H26FN5O2/c21-16-3-1-14(2-4-16)10-22-20(28)19-13-25-7-5-15(19)9-18(25)12-26-11-17(6-8-27)23-24-26/h1-4,11,15,18-19,27H,5-10,12-13H2,(H,22,28),InChI=1S/C22H29NO5/c1-15(6-8-17-9-10-18(25-2)14-20(17)27-4)23-22(24)13-16-7-11-19(26-3)21(12-16)28-5/h7,9-12,14-15H,6,8,13H2,1-5H3,(H,23,24),InChI=1S/C22H29NO5/c1-9-6-20-7-22(27)18-19(3)8-23(22)17-13(20)15(28-10(2)24)12(9)14(26)16(20)21(17,18)5-4-11(19)25/h11-18,25-27H,1,4-8H2,2-3H3,InChI=1S/C22H29NO5/c1-12-6-10-20(2)8-4-5-9-21(20,3)15(12)16(24)14-17-22(27)13(19(26)28-17)7-11-23(22)18(14)25/h6,10,12-15,17,27H,4-5,7-9,11H2,1-3H3,InChI=1S/C23H25N5O/c1-16-22(17(2)28(27-16)21-10-6-7-13-24-21)19-11-12-20(14-19)26-23(29)25-15-18-8-4-3-5-9-18/h3-13,19-20H,14-15H2,1-2H3,(H2,25,26,29),InChI=1S/C25H26N2O2/c1-29-22-9-7-18(8-10-22)14-26-15-19-13-21(17-26)25-23(20-5-3-2-4-6-20)11-12-24(28)27(25)16-19/h2-12,19,21H,13-17H2,1H3/p+1,InChI=1S/C22H29NO5/c1-9-5-20-7-13-15-19(3)8-14(28-10(2)24)17(25)22(15)16(23(13)18(19)26)12(20)4-11(9)6-21(20,22)27/h11-18,25-27H,1,4-8H2,2-3H3,InChI=1S/C23H25N5O/c29-23(24-19-9-5-2-6-10-19)21-15-27-12-11-18(21)13-20(27)14-28-16-22(25-26-28)17-7-3-1-4-8-17/h1-10,16,18,20-21H,11-15H2,(H,24,29),InChI=1S/C22H29NO5/c1-4-16-19-17-10-9-15(8-7-13(2)20(24)25)23(17)11-5-6-18(19)27-22(16)12-14(3)21(26)28-22/h9-10,12-13,16,18-19H,4-8,11H2,1-3H3,(H,24,25),InChI=1S/C22H29NO5/c1-8-4-21-7-11-16-20(3)5-10(25)6-22(16)17(21)14(26)12(8)15(28-9(2)24)13(21)18(22)23(11)19(20)27/h10-19,25-27H,1,4-7H2,2-3H3 387.204573028,387.204573028,387.204573028,387.204573028,387.204573028,387.204573028,387.20774026,387.204573028,387.204573028,387.204573028,387.207053292,387.204573028,387.204573028,387.204573028,387.204573028,387.204573028,387.204573028,387.209281548,387.2026817640901,387.204573028,387.204573028,387.209281548,387.204573028,387.204573028,387.204573028,387.200550268,387.204573028,387.204573028,387.209281548,387.204573028,387.204573028,387.204573028,387.204573028,387.20591042,387.200550268,387.204573028,387.204573028,387.20591042,387.207053292,387.207053292,387.207053292,387.204573028,387.204573028,387.204573028,387.20591042,387.20670452409,387.204573028,387.20591042,387.204573028,387.204573028 CNP0394436,CNP0394639,CNP0256044,CNP0286858,CNP0405265,CNP0414511,CNP0401312,CNP0356221,CNP0108979,CNP0223691,CNP0013262,CNP0173855,CNP0188927,CNP0431871,CNP0434158,CNP0222634,CNP0120867,CNP0007502,CNP0067401,CNP0122356,CNP0246639,CNP0391165,CNP0311905,CNP0092523,CNP0075119,CNP0412620,CNP0296943,CNP0113022,CNP0415972,CNP0315436,CNP0418534,CNP0143669,CNP0384297,CNP0127726,CNP0007513,CNP0152433,CNP0236222,CNP0259572,CNP0253780,CNP0367646,CNP0137617,CNP0360790,CNP0424947,CNP0364212,CNP0054479,CNP0219443,CNP0263198,CNP0074964,CNP0335037,CNP0424784 C22H29NO5,C22H29NO5,C22H29NO5,C22H29NO5,C22H29NO5,C22H29NO5,C22H30ClN3O,C22H29NO5,C22H29NO5,C22H29NO5,C20H26FN5O2,C22H29NO5,C22H29NO5,C22H29NO5,C22H29NO5,C22H29NO5,C22H29NO5,C20H29N5OS,C20H27N4O4+,C22H29NO5,C22H29NO5,C20H29N5OS,C22H29NO5,C22H29NO5,C22H29NO5,C17H29N3O7,C22H29NO5,C22H29NO5,C20H29N5OS,C22H29NO5,C22H29NO5,C22H29NO5,C22H29NO5,C23H25N5O,C17H29N3O7,C22H29NO5,C22H29NO5,C23H25N5O,C20H26FN5O2,C20H26FN5O2,C20H26FN5O2,C22H29NO5,C22H29NO5,C22H29NO5,C23H25N5O,C25H27N2O2+,C22H29NO5,C23H25N5O,C22H29NO5,C22H29NO5 nan,nan,nan,nan,nan,Coumarins and derivatives,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Azaspirodecane derivatives,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Pyrrolizidines,Pyridines and derivatives,Lupin alkaloids,nan,nan,Pyrroloazepines,nan 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nan,Benzene and substituted derivatives,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Fatty Acyls,nan,Prenol lipids,nan,nan,nan,nan,Linear 1,3-diarylpropanoids,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Linear 1,3-diarylpropanoids,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Coumarins and derivatives,nan,nan,nan,nan,Linear 1,3-diarylpropanoids,Linear 1,3-diarylpropanoids,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Flavonoids,nan,nan,Naphthofurans,nan,nan,nan,nan,nan 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CNP0171429,CNP0101737,CNP0107018,CNP0136229,CNP0393314,CNP0085953,CNP0353400,CNP0123079,CNP0322425,CNP0193711,CNP0227860,CNP0082161,CNP0192404,CNP0103897,CNP0141812,CNP0082152,CNP0084942,CNP0085406,CNP0137800,CNP0424964,CNP0329562,CNP0359852,CNP0284942,CNP0083399,CNP0381609,CNP0327825,CNP0032766,CNP0153431,CNP0417764,CNP0112105,CNP0389714,CNP0083469,CNP0346654,CNP0430628,CNP0082842,CNP0161178,CNP0170154,CNP0212492,CNP0241053,CNP0317460,CNP0423984,CNP0179680,CNP0236285,CNP0279621,CNP0254027,CNP0431919,CNP0431028,CNP0403661,CNP0229743,CNP0126239,CNP0216080,CNP0428435,CNP0220225,CNP0429429,CNP0197036,CNP0303344,CNP0347653,CNP0299861,CNP0239503,CNP0247953,CNP0183003,CNP0003057,CNP0121503,CNP0139869,CNP0245726,CNP0138935,CNP0432793,CNP0157947,CNP0271586,CNP0232029,CNP0436316,CNP0382684,CNP0211223,CNP0295529,CNP0429588,CNP0235231,CNP0276790,CNP0392807,CNP0110405,CNP0124563,CNP0125703,CNP0324025,CNP0425677,CNP0300016,CNP0162427,CNP0348021,CNP0177052,CNP0079714,CNP0306681,CNP0087451,CNP0217878,CNP0347217,CNP0108558,CNP0158153,CNP0069462,CNP0119196,CNP0286470,CNP0253711,CNP0190899,CNP0202453,CNP0223236,CNP0301938,CNP0210466,CNP0256158,CNP0249895,CNP0121302,CNP0110990,CNP0334188,CNP0354325,CNP0338355,CNP0293025,CNP0417016,CNP0358739,CNP0236847,CNP0147118,CNP0311549,CNP0284190,CNP0220870,CNP0132096,CNP0085037,CNP0294613,CNP0111938,CNP0186120,CNP0113387,CNP0077720,CNP0182860,CNP0430501,CNP0231232,CNP0293748,CNP0110285,CNP0278213,CNP0152480,CNP0261880,CNP0307772,CNP0328864,CNP0077721,CNP0071408,CNP0168196,CNP0427408,CNP0229033,CNP0235209,CNP0199964,CNP0327982,CNP0410622,CNP0166906,CNP0160873,CNP0106423,CNP0258839,CNP0263701,CNP0425555,CNP0161802,CNP0338795,CNP0245673,CNP0200527,CNP0111699,CNP0206480,CNP0149511,CNP0240970,CNP0250634,CNP0231875,CNP0348621,CNP0279945,CNP0078907,CNP0287203,CNP0183551,CNP0422584,CNP0125616,CNP0278978,CNP0203536,CNP0253961,CNP0269680,CNP0132498,CNP0105292,CNP0344157,CNP0348388,CNP0130974,CNP0099746,CNP0192034,CNP0108178,CNP0224055,CNP0225476,CNP0323966,CNP0344539,CNP0269574,CNP0259697,CNP0316610,CNP0306674,CNP0250476,CNP0406760,CNP0017666,CNP0281241,CNP0305248,CNP0138656,CNP0210812,CNP0313332,CNP0228362,CNP0319498,CNP0220946,CNP0231859,CNP0188849,CNP0139088,CNP0160805,CNP0326087,CNP0167303,CNP0138184,CNP0001651,CNP0001677,CNP0161060,CNP0431957,CNP0279887,CNP0298703,CNP0227899,CNP0419043,CNP0355480,CNP0135726,CNP0189366,CNP0318383,CNP0234781,CNP0361562,CNP0126271,CNP0180427,CNP0263959,CNP0110909,CNP0332540,CNP0319810,CNP0417996,CNP0262633,CNP0287143,CNP0363204,CNP0216812,CNP0287628,CNP0271584,CNP0239518,CNP0265720,CNP0249349,CNP0005549,CNP0149357,CNP0254600,CNP0367632,CNP0109478,CNP0418092,CNP0078607,CNP0158703,CNP0201667,CNP0306286,CNP0243614,CNP0122471,CNP0152501,CNP0211532,CNP0323506,CNP0179739,CNP0327187,CNP0152767,CNP0112970,CNP0408611,CNP0277449,CNP0267900,CNP0327590,CNP0329063,CNP0163722,CNP0151496,CNP0276446,CNP0393145,CNP0233272,CNP0271181,CNP0279772,CNP0211077,CNP0396630,CNP0259567,CNP0321295,CNP0301281,CNP0164587,CNP0292552,CNP0306997,CNP0329479,CNP0265451,CNP0315624,CNP0368478,CNP0185015,CNP0129168,CNP0359965,CNP0210549,CNP0109714,CNP0329679,CNP0289496,CNP0183226,CNP0211366,CNP0211845,CNP0100890,CNP0122059,CNP0227536,CNP0335737,CNP0247868,CNP0433856,CNP0355917,CNP0281008,CNP0128500,CNP0297989,CNP0146147,CNP0113185,CNP0167871,CNP0213210,CNP0315164,CNP0091914,CNP0112078,CNP0322760,CNP0328413,CNP0111213,CNP0291546,CNP0275946,CNP0284082,CNP0350225,CNP0119077,CNP0255909,CNP0329644,CNP0175772,CNP0167392,CNP0411422,CNP0183358,CNP0236414,CNP0314338,CNP0191507,CNP0168488,CNP0238739,CNP0056598,CNP0158100,CNP0166958,CNP0078610,CNP0405797,CNP0124826,CNP0281766,CNP0150303,CNP0334007,CNP0155986,CNP0263718,CNP0217309,CNP0115951,CNP0311800,CNP0148604,CNP0139728,CNP0154942,CNP0419387,CNP0308474,CNP0266181,CNP0124279,CNP0127018,CNP0139990,CNP0132371,CNP0208542,CNP0274417,CNP0131068,CNP0330911 C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C18H30N3O3+,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C16H28N6O2+2,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4,C20H32O4 Benzene and substituted derivatives,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Fatty Acyls,nan,nan,nan,nan,nan,nan,Prenol lipids,Fatty Acyls,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Fatty Acyls,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Fatty Acyls,nan,nan,nan,nan,nan,Prenol lipids,Fatty Acyls,nan,Fatty Acyls,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,Macrolides and analogues,nan,nan,nan,nan,nan,nan,Organooxygen compounds,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Fatty Acyls,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Organooxygen compounds,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,Prenol lipids,Prenol lipids,nan,nan,nan,nan,nan,Steroids and steroid derivatives,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Benzene and substituted derivatives,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Lactones,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan 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1.0,0.737205522187667,0.710075242602251,0.6280609007316875,0.5612880637212323,0.4015974383670918,0.38237892390236 InChI=1S/C15H22N2O4/c1-10(2)7-13(14(18)19)17-15(20)16-9-11-5-4-6-12(8-11)21-3/h4-6,8,10,13H,7,9H2,1-3H3,(H,18,19)(H2,16,17,20)/p-1,InChI=1S/C15H20N2O4/c1-9(18)16-6-11-10-4-5-17(2)7-12(10)13(19-3)15-14(11)20-8-21-15/h4-8H2,1-3H3,(H,16,18)/p+1,InChI=1S/C15H20N2O4/c1-9(16-18)6-11-13-10(4-5-17(11)2)7-12-14(15(13)19-3)21-8-20-12/h7,11,18H,4-6,8H2,1-3H3/p+1,InChI=1S/C13H19N5O3/c1-4-5-7-18-9-10(15-12(18)14-6-8-19)16(2)13(21)17(3)11(9)20/h4-5,19H,6-8H2,1-3H3,(H,14,15),InChI=1S/C13H19N5O3/c1-8(2)7-18-9-10(15-12(18)14-5-4-6-19)17(3)13(21)16-11(9)20/h19H,1,4-7H2,2-3H3,(H,14,15)(H,16,20,21),InChI=1S/C12H23NO7/c1-3-6(2)8(11(17)18)13-5-12(19)10(16)9(15)7(4-14)20-12/h6-10,13-16,19H,3-5H2,1-2H3,(H,17,18),InChI=1S/C12H23NO7/c1-6(2)3-7(11(17)18)13-5-12(19)10(16)9(15)8(4-14)20-12/h6-10,13-16,19H,3-5H2,1-2H3,(H,17,18) 293.15068073191003,293.14958357209,293.14958357209,293.148789468,293.148789468,293.14745207600004,293.14745207600004 CNP0201522,CNP0302275,CNP0054276,CNP0369758,CNP0180658,CNP0002613,CNP0090317 C15H21N2O4-,C15H21N2O4+,C15H21N2O4+,C13H19N5O3,C13H19N5O3,C12H23NO7,C12H23NO7 nan,nan,nan,nan,nan,Carboxylic acids and derivatives,nan O=C([O-])C(NC(=O)NCC=1C=CC=C(OC)C1)CC(C)C,O=C(NCC=1C=2OCOC2C(OC)=C3C1CC[NH+](C)C3)C,ON=C(C)CC1C2=C(OC)C=3OCOC3C=C2CC[NH+]1C,O=C1C2=C(N=C(NCCO)N2CC=CC)N(C(=O)N1C)C,O=C1NC(=O)N(C=2N=C(NCCCO)N(C12)CC(=C)C)C,O=C(O)C(NCC1(O)OC(CO)C(O)C1O)C(C)CC,O=C(O)C(NCC1(O)OC(CO)C(O)C1O)CC(C)C 483,483,483,483,483,483,483 1.0,0.034336645073709496,0.03381294105529243,0.032068956710995786,0.03075931000261449,0.028830106364981543,0.02844602353406135 1.0,0.7788875955798352,0.7408811243864646,0.7401382475767733,0.7024399380515943,0.6913382404707391,0.6586333345635356,0.5815374523555019,0.5375611236547742,0.4391555574738076,0.2865282823479015,0.2046209112596607 InChI=1S/C12H20O7/c1-7(13)4-11(16)19-9(3)6-12(17)18-8(2)5-10(14)15/h7-9,13H,4-6H2,1-3H3,(H,14,15),InChI=1S/C12H20O7/c1-6(13)19-11(2)4-7(14)12(16)5-8(15)18-10(17-3)9(11)12/h7-10,14-16H,4-5H2,1-3H3,InChI=1S/C12H20O7/c1-12(3-2-6(14)4-12)19-11-10(17)9(16)8(15)7(5-13)18-11/h2-3,6-11,13-17H,4-5H2,1H3,InChI=1S/C12H20O7/c13-5-8-9(15)10(16)11(17)12(19-8)18-7-4-2-1-3-6(7)14/h2,4,6-17H,1,3,5H2,InChI=1S/C12H20O7/c1-2-3-4-5-8(14)19-12-11(17)10(16)9(15)7(6-13)18-12/h4-5,7,9-13,15-17H,2-3,6H2,1H3,InChI=1S/C12H20O7/c1-4-17-9(13)7-12(16,11(15)19-6-3)8-10(14)18-5-2/h16H,4-8H2,1-3H3,InChI=1S/C15H17NO4/c1-9(17)12-7-11-10(4-5-16(12)2)6-13-15(14(11)18-3)20-8-19-13/h6-7H,4-5,8H2,1-3H3/p+1,InChI=1S/C12H20O7/c1-6-9(18-7(2)13)12(4,15)10(16-5)11(17-6)19-8(3)14/h6,9-11,15H,1-5H3,InChI=1S/C12H20O7/c1-6-9(15-4)10(16-5)11(18-7(2)13)12(17-6)19-8(3)14/h6,9-12H,1-5H3,InChI=1S/C13H16N4O3/c1-19-8-12(18)15-5-9-6-20-7-11-16-10-3-2-4-14-13(10)17(9)11/h2-4,9H,5-8H2,1H3,(H,15,18),InChI=1S/C15H17NO4/c1-16(2)7-8-6-11-9-4-3-5-10(9)15(19)20-14(11)13(18)12(8)17/h6,17-18H,3-5,7H2,1-2H3/p+1,InChI=1S/C15H19NO4/c17-13-12-11(14(18)19)10-6-7-15(12,20-10)8-16(13)9-4-2-1-3-5-9/h6-7,9-12H,1-5,8H2,(H,18,19)/p-1 276.12090298000004,276.12090298000004,276.12090298000004,276.12090298000004,276.12090298,276.12090298000004,276.12303447609,276.12090298000004,276.12090298000004,276.122240372,276.12303447609,276.12413163591003 CNP0308308,CNP0333964,CNP0426141,CNP0270307,CNP0174847,CNP0163954,CNP0062483,CNP0386041,CNP0237062,CNP0014965,CNP0029703,CNP0272601 C12H20O7,C12H20O7,C12H20O7,C12H20O7,C12H20O7,C12H20O7,C15H18NO4+,C12H20O7,C12H20O7,C13H16N4O3,C15H18NO4+,C15H18NO4- nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Coumarins and derivatives,nan O=C(O)CC(OC(=O)CC(OC(=O)CC(O)C)C)C,O=C(OC1(C)CC(O)C2(O)CC(O)OC(OC)C21)C,OCC1OC(OC2(C=CC(O)C2)C)C(O)C(O)C1O,OCC1OC(OC2C=CCCC2O)C(O)C(O)C1O,O=C(OC1OC(CO)C(O)C(O)C1O)C=CCCC,O=C(OCC)CC(O)(C(=O)OCC)CC(=O)OCC,O=C(C1=CC=2C(OC)=C3OCOC3=CC2CC[NH+]1C)C,O=C(OC1OC(C)C(OC(=O)C)C(O)(C)C1OC)C,O=C(OC1OC(C)C(OC)C(OC)C1OC(=O)C)C,O=C(NCC1N2C=3N=CC=CC3N=C2COC1)COC,O=C1OC=2C(O)=C(O)C(=CC2C3=C1CCC3)C[NH+](C)C,O=C([O-])C1C2OC3(C=C2)CN(C(=O)C13)C4CCCCC4 484,484,484,484,484,484,484,484,484,484,484,484 1.0,0.011707611257069038,0.011394901883911006,0.011397653643457954,0.011176680293855625,0.011147488621703214,0.011304906215357492,0.0103778813785617,0.010076224449659292,0.009480179511025954,0.008583656273726948,0.008070704915096288 1.0,0.7311157536502847,0.7311157536502847,0.7171439558032195,0.7101921293112107,0.7089067176599542,0.6827410904571971,0.6774784815672976,0.6561546903191281,0.6470028292009202,0.6453412854153266,0.6377255565543783,0.6359787339562587,0.6340539109883295,0.6258899264915527,0.6229445511173429,0.6163107802842966,0.6122733030411561,0.6035964414381115,0.593106922619778,0.593106922619778,0.5838282666284974,0.5739800749703635,0.559256842345856,0.5590084827306854,0.558818956776576,0.5521351910732489,0.5521351910732489,0.5521351910732489,0.5328639876019661,0.5191577368703997,0.5124349927408847,0.5045193742700014,0.4889260397091048,0.4888999483510826,0.4864615087048748,0.4846192546908229,0.4846192546908229,0.482952820931653,0.4681248718327955,0.4677003658590981,0.4471593315844381,0.4459715856927433,0.4298532408472478,0.423855262683468,0.4100026298240819,0.4070617684565313,0.3863519989747553,0.3765974129551591,0.3738998824285749,0.3714573597108572,0.3660430870412051,0.3402903914173618,0.3358795118714204,0.2955762152439799,0.2556665287954289,0.2463020838698559,0.222375860032593,0.2201741105075617,0.2153676783801765,0.2062514500916387,0.203400342465571,0.2028756017503691,0.1494558883202814,0.1439759750362497,0.1212670105560637,0.1175268823274091,0.1104772771758932,0.1104772771758932,0.1093591210013451,0.1093305324852473,0.1093305324852473,0.1093305324852473,0.1079789625995411,0.1003354129058789,0.1003354129058789 InChI=1S/C20H32O11/c1-11(21)6-17(24)29-13(3)8-19(26)31-15(5)10-20(27)30-14(4)9-18(25)28-12(2)7-16(22)23/h11-15,21H,6-10H2,1-5H3,(H,22,23),InChI=1S/C26H28N2O5/c1-4-5-17-12-25(30)33-26-16(2)23(9-7-20(17)26)32-15-24(29)27-11-10-18-14-28-22-8-6-19(31-3)13-21(18)22/h6-9,12-14,28H,4-5,10-11,15H2,1-3H3,(H,27,29),InChI=1S/C26H28N2O5/c1-4-5-17-12-25(30)33-23-11-16(2)10-22(26(17)23)32-15-24(29)27-9-8-18-14-28-21-7-6-19(31-3)13-20(18)21/h6-7,10-14,28H,4-5,8-9,15H2,1-3H3,(H,27,29),InChI=1S/C28H24N4O2/c1-34-20-12-10-19(11-13-20)28-22(15-29-31-28)21-14-26(33)30-24-8-5-9-25-27(24)23(21)17-32(25)16-18-6-3-2-4-7-18/h2-13,15,17,21H,14,16H2,1H3,(H,29,31)(H,30,33),InChI=1S/C26H28N2O5/c1-15-19-6-9-23(32-4)16(2)25(19)33-26(30)20(15)7-10-24(29)27-12-11-17-14-28-22-8-5-18(31-3)13-21(17)22/h5-6,8-9,13-14,28H,7,10-12H2,1-4H3,(H,27,29),InChI=1S/C24H27N5O4/c1-15(2)20(21(30)25-18(22(31)32)14-16-8-4-3-5-9-16)27-24(33)29-13-12-28-19-11-7-6-10-17(19)26-23(28)29/h3-11,15,18,20H,12-14H2,1-2H3,(H,25,30)(H,27,33)(H,31,32)/p-1,InChI=1S/C22H29FN4O3S/c1-30-14-18-6-3-9-27(18)13-20-25-19(15-31-20)22(29)7-10-26(11-8-22)21(28)24-17-5-2-4-16(23)12-17/h2,4-5,12,15,18,29H,3,6-11,13-14H2,1H3,(H,24,28),InChI=1S/C22H29FN4O3S/c1-30-14-18-3-2-10-27(18)13-20-25-19(15-31-20)22(29)8-11-26(12-9-22)21(28)24-17-6-4-16(23)5-7-17/h4-7,15,18,29H,2-3,8-14H2,1H3,(H,24,28),InChI=1S/C26H28N2O5/c1-32-20-10-6-17(7-11-20)16-19-4-3-5-22-25(19)27-28(23(29)14-15-24(30)31)26(22)18-8-12-21(33-2)13-9-18/h6-13,16,22,26H,3-5,14-15H2,1-2H3,(H,30,31),InChI=1S/C26H28N2O5/c1-15(9-11-22(29)27-20-6-5-7-21-17(20)12-13-28(21)3)8-10-18-24(30)23-19(14-33-26(23)31)16(2)25(18)32-4/h5-8,12-13,30H,9-11,14H2,1-4H3,(H,27,29),InChI=1S/C25H25FN4O3/c1-15(22(31)27-13-11-16-7-3-5-9-19(16)26)30-23(32)25(2)21-18(12-14-29(25)24(30)33)17-8-4-6-10-20(17)28-21/h3-10,15,28H,11-14H2,1-2H3,(H,27,31),InChI=1S/C26H28N2O5/c1-16-12-21(32-15-23(29)28-10-8-19(9-11-28)25(27)30)24-17(2)20(26(31)33-22(24)13-16)14-18-6-4-3-5-7-18/h3-7,12-13,19H,8-11,14-15H2,1-2H3,(H2,27,30),InChI=1S/C26H28N2O5/c1-16-20-8-9-22(32-15-23(29)28-12-10-19(11-13-28)25(27)30)17(2)24(20)33-26(31)21(16)14-18-6-4-3-5-7-18/h3-9,19H,10-15H2,1-2H3,(H2,27,30),InChI=1S/C25H25FN4O3/c1-15(22(31)27-13-11-16-7-9-17(26)10-8-16)30-23(32)25(2)21-19(12-14-29(25)24(30)33)18-5-3-4-6-20(18)28-21/h3-10,15,28H,11-14H2,1-2H3,(H,27,31),InChI=1S/C25H25FN4O3/c1-14(2)20(22(31)27-16-10-8-15(26)9-11-16)30-23(32)25(3)21-18(12-13-29(25)24(30)33)17-6-4-5-7-19(17)28-21/h4-11,14,20,28H,12-13H2,1-3H3,(H,27,31),InChI=1S/C26H28N2O5/c1-14(2)10-20-25(30)27-15(3)18-13-22(33-5)21(32-4)11-16(18)12-23(27)26(31)19-9-7-6-8-17(19)24(29)28(20)26/h6-9,11,13-14,20,23,31H,3,10,12H2,1-2,4-5H3,InChI=1S/C26H28N2O5/c1-17-8-6-10-20(12-17)26(30,21-11-7-9-18(2)13-21)25(29)28-27-16-19-14-22(31-3)24(33-5)23(15-19)32-4/h6-16,30H,1-5H3,(H,28,29),InChI=1S/C20H32O11/c1-27-13-7-15(14(28-2)6-11(13)4-3-5-21)30-12(8-22)10-29-20-19(26)18(25)17(24)16(9-23)31-20/h6-7,12,16-26H,3-5,8-10H2,1-2H3,InChI=1S/C21H28N4O7/c1-30-15-11-13(12-16(31-2)17(15)32-3)10-14-18(26)24-21(29)25(19(14)27)9-7-5-4-6-8-23-20(22)28/h10-12H,4-9H2,1-3H3,(H3,22,23,28)(H,24,26,29),InChI=1S/C26H28N2O5/c1-15(9-11-22(29)28-21-7-5-6-20-17(21)12-13-27-20)8-10-18-24(31-3)16(2)19-14-33-26(30)23(19)25(18)32-4/h5-8,12-13,27H,9-11,14H2,1-4H3,(H,28,29),InChI=1S/C26H28N2O5/c1-15(6-10-22(29)28-18-8-7-17-11-12-27-21(17)13-18)5-9-19-24(31-3)16(2)20-14-33-26(30)23(20)25(19)32-4/h5,7-8,11-13,27H,6,9-10,14H2,1-4H3,(H,28,29),InChI=1S/C25H25FN4O3/c26-20-7-3-1-5-16(20)12-29-23(32)22-9-18(31)13-30(22)25(24(29)33)14-28(15-25)11-17-10-27-21-8-4-2-6-19(17)21/h1-8,10,18,22,27,31H,9,11-15H2,InChI=1S/C26H28N2O5/c1-31-20-11-8-18(9-12-20)17-25(29)28-22-7-5-4-6-21(22)26(30)27-15-14-19-10-13-23(32-2)24(16-19)33-3/h4-13,16H,14-15,17H2,1-3H3,(H,27,30)(H,28,29),InChI=1S/C26H28N2O5/c1-26(2)10-7-19-20(33-26)13-21(31-15-22(29)28-14-16-8-11-27-12-9-16)23-17-5-3-4-6-18(17)25(30)32-24(19)23/h8-9,11-13H,3-7,10,14-15H2,1-2H3,(H,28,29),InChI=1S/C28H24N4O2/c33-25(29-16-14-19-8-2-1-3-9-19)18-32-24-13-7-5-10-20(24)21-15-17-31-27(26(21)32)30-23-12-6-4-11-22(23)28(31)34/h1-13H,14-18H2,(H,29,33),InChI=1S/C26H28N2O5/c1-26(2)10-9-19-20(33-26)12-21(31-15-22(29)28-14-16-6-5-11-27-13-16)23-17-7-3-4-8-18(17)25(30)32-24(19)23/h5-6,11-13H,3-4,7-10,14-15H2,1-2H3,(H,28,29),InChI=1S/C28H24N4O2/c1-18-9-5-6-12-20(18)16-29-31-17-25(33)32-24(28(31)34)15-22-21-13-7-8-14-23(21)30-26(22)27(32)19-10-3-2-4-11-19/h2-14,16,24,27,30H,15,17H2,1H3,InChI=1S/C28H24N4O2/c1-18-11-13-19(14-12-18)16-29-31-17-25(33)32-24(28(31)34)15-22-21-9-5-6-10-23(21)30-26(22)27(32)20-7-3-2-4-8-20/h2-14,16,24,27,30H,15,17H2,1H3,InChI=1S/C28H24N4O2/c33-25-18-31(29-16-15-19-9-3-1-4-10-19)28(34)24-17-22-21-13-7-8-14-23(21)30-26(22)27(32(24)25)20-11-5-2-6-12-20/h1-14,16,24,27,30H,15,17-18H2,InChI=1S/C26H28N2O5/c1-15(6-10-22(29)28-18-7-9-21-17(13-18)11-12-27-21)5-8-19-24(31-3)16(2)20-14-33-26(30)23(20)25(19)32-4/h5,7,9,11-13,27H,6,8,10,14H2,1-4H3,(H,28,29),InChI=1S/C22H26F2N4O4/c1-13-6-19(27-32-13)22(31)26-18-5-3-4-15(9-20(29)28(2)12-18)21(3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620.27656872,620.2712493639101,620.2668559999998,620.2668559999998,620.27338086,620.2634848719998,620.263484872,620.2634848719998,620.27338086,620.2668559999998,620.2668559999998,620.2668559999998,620.27338086,620.2621474799998,620.2621474799998,620.2653761359102,620.2621474799998,620.2621474800001,620.2621474799998,620.26214748,620.27283228009,620.2621474799998,620.2621474799998,620.2699868958198,620.2699868958199 CNP0367156,CNP0006974,CNP0407232,CNP0276328,CNP0234434,CNP0426489,CNP0359578,CNP0338773,CNP0006745,CNP0269319,CNP0408167,CNP0403505,CNP0160874,CNP0294263,CNP0362100,CNP0009583,CNP0148973,CNP0034230,CNP0086758,CNP0061780,CNP0158804,CNP0162360,CNP0259983,CNP0077364,CNP0118225 C23H40N8O12,C31H42NO12-,C33H40N4O6S,C33H40N4O6S,C34H40N2O9,C36H36N4O6,C36H36N4O6,C36H36N4O6,C34H40N2O9,C33H40N4O6S,C33H40N4O6S,C33H40N4O6S,C34H40N2O9,C35H40O10,C35H40O10,C38H38NO7-,C35H40O10,C35H40O10,C35H40O10,C35H40O10,C34H40N2O9+,C35H40O10,C35H40O10,C29H48O10S2-2,C29H48O10S2-2 nan,nan,nan,nan,nan,nan,nan,nan,Anthracenes,nan,nan,nan,Quinolines and derivatives,nan,nan,nan,nan,Coumarins and derivatives,nan,nan,nan,nan,nan,nan,nan 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3,35H,5-8,11,14-15H2,1-3H3,(H2,31,32),InChI=1S/C31H34O8/c1-4-17(2)30(36)38-24-15-22-27(35)26-23(34)14-21(16-32)37-29(26)25(18-9-8-12-20(33)13-18)28(22)39-31(24,3)19-10-6-5-7-11-19/h4,8-9,12-14,19,24,32-33,35H,5-7,10-11,15-16H2,1-3H3,InChI=1S/C30H34N2O7/c1-4-17(2)28(36)38-24-12-20-22(13-23-26(27(20)35)21(34)11-19(16-33)37-23)39-29(24,3)30(9-5-6-10-30)14-18-7-8-25(31)32-15-18/h4,7-8,11,13,15,24,33,35H,5-6,9-10,12,14,16H2,1-3H3,(H2,31,32),InChI=1S/C31H34O8/c1-36-25-15-24-21(20-10-8-16-12-17(32)9-11-19(16)27(20)25)13-23(33)30(39-24)22-14-26(29(35)31(37-2)28(22)34)38-18-6-4-3-5-7-18/h9,11-12,14-15,18,23,30,32-35H,3-8,10,13H2,1-2H3,InChI=1S/C29H39ClO7/c1-15-11-21(37-24(32)16(15)2)20-14-36-29(35-5)13-19-17(18-8-10-27(20,33)26(18,29)4)12-22(30)28(34)9-6-7-23(31)25(19,28)3/h6-7,17-22,33-34H,8-14H2,1-5H3,InChI=1S/C30H34N2O7/c1-20(2)13-9-5-3-4-6-10-14-24(35)31-21-19-30(38,29-28(39-29)27(21)37)18-12-8-7-11-15-25(36)32-26-22(33)16-17-23(26)34/h3-8,10-12,14-15,18-20,28-29,33,38H,9,13,16-17H2,1-2H3,(H,31,35)(H,32,36),InChI=1S/C31H34O8/c1-16(2)12-13-39-22-15-21(32)19(27(35)23(22)26(34)18-10-8-7-9-11-18)14-20-28(36)24(25(33)17(3)4)30(38)31(5,6)29(20)37/h7-12,15,17,32,35,37-38H,13-14H2,1-6H3,InChI=1S/C31H34O8/c1-17-14-20-15-23(36-4)30(37-5)28(34)25(20)26-21(16-22(35-3)27(33)31(26)38-6)29(18(17)2)39-24(32)13-12-19-10-8-7-9-11-19/h7-13,15-18,29,33-34H,14H2,1-6H3,InChI=1S/C28H38O8S/c1-15-25(30)35-23-13-27(15,3)34-14-19(23)21-8-7-20-18-6-5-16-11-17(36-37(31,32)33)12-24(29)28(16,4)22(18)9-10-26(20,21)2/h5,17-23H,1,6-14H2,2-4H3,(H,31,32,33),InChI=1S/C30H34N2O7/c1-19(16-28(10-5-2-6-11-28)21-9-12-32-24(31)15-21)20(18-34)17-29-25(35)22-7-3-4-8-23(22)26(36)30(29,39-29)27(37)38-14-13-33/h3-4,7-9,12,15,33-34H,2,5-6,10-11,13-14,16-18H2,1H3,(H2,31,32),InChI=1S/C31H34O8/c1-11-14-7-17(14)27(4)15(11)8-16-12(2)24(32)37-30(16)20(27)10-29(39-35)19-9-18(19)28(5)23(29)22(30)21-13(3)25(33)38-31(21,36-6)26(28)34/h14-15,17-20,26,34-35H,1,7-10H2,2-6H3,InChI=1S/C31H34O8/c1-11-14-7-17(14)28(4)15(11)8-16-12(2)27(35)38-31(16)20(28)10-30(39-36)19-9-18(19)29(5)24(30)22(31)21(23(32)25(29)33)13(3)26(34)37-6/h14-15,17-20,25,33,36H,1,7-10H2,2-6H3,InChI=1S/C31H34O8/c1-6-16(2)28(35)39-27-19-11-18-20(31(5,25(19)34)22-13-23(32)37-15-30(22,27)4)7-9-29(3)21(18)12-24(33)38-26(29)17-8-10-36-14-17/h6,8,10-12,14,19-20,22,26-27H,7,9,13,15H2,1-5H3,InChI=1S/C31H34O8/c1-16(2)8-12-30(13-9-17(3)4)23-25(34)22-21(14-20-19(24(22)33)10-11-29(6,7)39-20)38-26(23)27(35)31(37,28(30)36)15-18(5)32/h8-11,14,33,37H,12-13,15H2,1-7H3,InChI=1S/C30H34N2O7/c1-13-25(36)23(15(3)33)27-24(26(13)37)29(4)20(39-27)8-19(34)22(28(29)38)14(2)31-12-21(35)32-30-9-16-5-17(10-30)7-18(6-16)11-30/h8,16-18,31,36-37H,5-7,9-12H2,1-4H3,(H,32,35) 534.236601428,534.2267054399999,534.23424180009,534.236601428,534.2267054399999,534.2267054399999,534.236601428,534.2267054399999,534.2267054399999,534.236601428,534.236601428,534.2312412759999,534.226053808,534.22670544,534.22670544,534.22670544,534.2312412759999,534.236601428,534.22670544,534.224260828,534.2384312679999,534.2300765680001,534.2366014280001,534.2366014280001,534.2242608280001,534.2366014280001,534.225368048,534.2366014280001,534.225368048,534.2384312679999,534.236601428,534.225368048,534.225368048,534.228739176,534.2366014280001,534.225368048,534.225368048,534.225368048,534.225368048,534.2366014280001 CNP0153492,CNP0114605,CNP0118862,CNP0121043,CNP0180879,CNP0387339,CNP0180342,CNP0236680,CNP0266218,CNP0353300,CNP0375140,CNP0213226,CNP0164613,CNP0311387,CNP0316069,CNP0389154,CNP0260146,CNP0109238,CNP0209512,CNP0129562,CNP0186321,CNP0258281,CNP0010822,CNP0014610,CNP0003784,CNP0025476,CNP0073935,CNP0101500,CNP0365006,CNP0173496,CNP0304685,CNP0173606,CNP0255117,CNP0116440,CNP0067867,CNP0346000,CNP0077263,CNP0279876,CNP0150159,CNP0335004 C30H34N2O7,C32H30N4O4,C28H40NO5S2+,C30H34N2O7,C32H30N4O4,C32H30N4O4,C30H34N2O7,C32H30N4O4,C32H30N4O4,C30H34N2O7,C30H34N2O7,C24H38O13,C24H34N6O6S,C32H30N4O4,C32H30N4O4,C32H30N4O4,C24H38O13,C30H34N2O7,C32H30N4O4,C30H29F3N4O2,C29H39ClO7,C29H34N4O4S,C30H34N2O7,C30H34N2O7,C30H29F3N4O2,C30H34N2O7,C31H34O8,C30H34N2O7,C31H34O8,C29H39ClO7,C30H34N2O7,C31H34O8,C31H34O8,C28H38O8S,C30H34N2O7,C31H34O8,C31H34O8,C31H34O8,C31H34O8,C30H34N2O7 nan,nan,nan,nan,nan,nan,nan,nan,Indoles and derivatives,nan,nan,nan,nan,nan,nan,nan,Organooxygen compounds,nan,nan,nan,Steroids and steroid derivatives,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan O=C1OC2=C(C=CC(OC)=C2C)C(=C1CCC(=O)N3CCC(C(=O)NC(C(=O)O)CC=4C=CC=CC4)CC3)C,O=C1C=2C=CC=CC2N=C3C4=C(C=5C=CC=CC5N4CCC(=O)N6CC7=CC(OC)=C(OC)C=C7CC6)CCN13,O=C1OC(C(OC)=C1C)=C2OC3=CCC4CSSCC5CCCC5CC(O)C6CCCC(C3C2C)[NH+]46,O=C1C=C2C(=CC=C1NCC3=CC=C(OC)C(OC)=C3)C4=C(OC)C(OC)=C(OC)C=C4CCC2NC(=O)C,O=C(NC1CCCC1)C=2C=CC=CC2N3C(=O)N4C(C5=CC=C(OC)C=C5)C=6NC=7C=CC=CC7C6CC4C3=O,O=C(NC1CCCC1)C=2C=CC=CC2N3C(=O)N4C(C=5C=CC=C(OC)C5)C=6NC=7C=CC=CC7C6CC4C3=O,O=C1C=C2C(=CC=C1NCC=3C=CC=C(OC)C3OC)C4=C(OC)C(OC)=C(OC)C=C4CCC2NC(=O)C,O=C(NC1CCCC1)C2=CC=C(C=C2)N3C(=O)N4C(C=5C=CC=C(OC)C5)C=6NC=7C=CC=CC7C6CC4C3=O,O=C(NC1CCCC1)C2=CC=C(C=C2)N3C(=O)N4C(C5=CC=C(OC)C=C5)C=6NC=7C=CC=CC7C6CC4C3=O,O=C1C=C(OC(=C1O)C(C2=CC=C(OC(C)C)C=C2)CC(=O)OC)CN3CC4C5=CC=CC(=O)N5CC(C3)C4,O=C(NC1=CC=C(OC2OC(COCC=3C=CC=CC3)C(O)C(OCC=4C=CC=CC4)C2NC(=O)C)C=C1)C,O=C(C)CCC1C2(OC(=O)C1(C)CC(OC3OC(COC4OCC(O)(CO)C4O)C(O)C(O)C3O)C2)C,O=C1NC(C2=NC(=CS2)C(=O)NC(C(=O)NC(C(=O)NC(C3=NC1=CO3)C(C)C)C(O)C)C)C(C)CC,O=C(NCC1OCCC1)C2=CC=C(C=C2)N3C(=O)N4C(C5=CC=C(C=C5)C)C=6NC=7C=CC=CC7C6CC4C3=O,O=C(NCC1OCCC1)C=2C=CC=CC2N3C(=O)N4C(C=5C=CC=CC5C)C=6NC=7C=CC=CC7C6CC4C3=O,O=C(NCC1OCCC1)C=2C=CC=CC2N3C(=O)N4C(C5=CC=C(C=C5)C)C=6NC=7C=CC=CC7C6CC4C3=O,O=C(C=CC12OC(CC1(OC3OC(COC4OCC(O)(CO)C4O)C(O)C(O)C3O)C)C(O)C2(C)C)C,OC1=C(OC)C=C(C=C1OC)C2COC=3C=C4NCC=5C(OCNCC)=CC(OC)=C6C5C4=C(C3C2O)CC6,O=C1C2=CC3(O)C=4C=CC=CC4N5C(C)(C)C(CO)C53N2C(=O)C6=CC=7C=8C=CC=CC8NC7C(C=CN16)(C)C,O=C(OCC1N2CCC(C1)C(C3=CC(=NN3C)C=4C=CC=5C=CC=CC5C4)C2)NC6=CC=CC(=C6)C(F)(F)F,O=C1OC(CC(=C1C)C)C2(OC(OC)C34CCC5C(CC(Cl)C6(O)C(O)C=CC(=O)C56C)C4CCC23)C,O=C1C=2C=CC=CC2C3SC(C)(C)C(C(=O)NC(C(=O)NC(CO)C(C)C)CC4=CNC=5C=CC=CC54)N13,O=C1C=C(OC=2C=C3OC(C)(C)C(OC(=O)C4(OC4CC5(C=6C=CN=C(N)C6)CCCC5)C)CC3=C(O)C12)C,O=C1C=C(OC=2C=C3OC(C)(C)C4OC(=O)C5(OC5CC6=CC=CC(=C6)C(N)N)CCCCC4C3=C(O)C12)C,O=C(OC)C1N2C(C3=CC=C(C=C3)C(F)(F)F)CC(NCC=4C=NC=CC4)CC2C=5NC=6C=CC=CC6C5C1,O=C(OC1CC2=C(O)C=3C(=O)C=C(OC3C(=C2OC1(C)C)CC=4C=CN=C(N)C4)CO)C(=CC)C5CCCC5,O=C(OC1CC=2C(O)=C3C(=O)C=C(OC3=C(C4=CC=CC(O)=C4)C2OC1(C)C5CCCCC5)CO)C(=CC)C,O=C(OC1CC2=C(O)C=3C(=O)C=C(OC3C=C2OC1(C)C4(CC5=CN=C(N)C=C5)CCCC4)CO)C(=CC)C,OC=1C=CC=2C3=C(OC)C=C4OC(C5=CC(OC6CCCCC6)=C(O)C(OC)=C5O)C(O)CC4=C3CCC2C1,O=C1OC(CC(=C1C)C)C2COC3(OC)CC4C(CC(Cl)C5(O)CC=CC(=O)C45C)C6CCC2(O)C63C,O=C(C=CC=CC=CCCC(C)C)NC1=CC(O)(C=CC=CC=CC(=O)NC=2C(=O)CCC2O)C3OC3C1=O,O=C(C=1C=CC=CC1)C2=C(O)C(=C(O)C=C2OCC=C(C)C)CC=3C(=O)C(C(=O)C(C)C)=C(O)C(C3O)(C)C,O=C(OC1C2=CC(OC)=C(O)C(OC)=C2C=3C(O)=C(OC)C(OC)=CC3CC(C)C1C)C=CC=4C=CC=CC4,O=C1OC2CC(OCC2C3CCC4C5CC=C6CC(OS(=O)(=O)O)CC(=O)C6(C)C5CCC34C)(C1=C)C,O=C(OCCO)C12OC2(C(=O)C=3C=CC=CC3C1=O)CC(=C(C)CC4(C=5C=CN=C(N)C5)CCCCC4)CO,O=C1OC2(OC)C(=C1C)C3=C4C(OO)(CC5C63OC(=O)C(=C6CC7C(=C)C8CC8C75C)C)C9CC9C4(C)C2O,O=C(OC)C(=C1C(=O)C(O)C2(C3=C1C45OC(=O)C(=C5CC6C(=C)C7CC7C6(C)C4CC3(OO)C8CC82)C)C)C,O=C1OC(C2=COC=C2)C3(C(=C1)C4=CC5C(=O)C(C)(C4CC3)C6CC(=O)OCC6(C)C5OC(=O)C(=CC)C)C,O=C1C2=C(OC=3C(=O)C(O)(C(=O)C(C13)(CC=C(C)C)CC=C(C)C)CC(=O)C)C=C4OC(C=CC4=C2O)(C)C,O=C1C=C2OC3=C(C(=O)C)C(O)=C(C(O)=C3C2(C(=O)C1=C(NCC(=O)NC45CC6CC(CC(C6)C4)C5)C)C)C 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InChI=1S/C32H33N5O4/c1-20-29(32(41)37(36(20)5)23-11-7-6-8-12-23)33-25(21-15-17-22(18-16-21)34(2)3)19-27(38)28-30(39)24-13-9-10-14-26(24)35(4)31(28)40/h6-18,25,33,39H,19H2,1-5H3,InChI=1S/C32H33N5O4/c38-28(33-14-16-34-18-21-17-22(20-34)26-11-5-13-29(39)36(26)19-21)12-6-15-35-30-23-7-1-2-8-24(23)32(41)37(30)27-10-4-3-9-25(27)31(35)40/h1-5,7-11,13,21-22,30H,6,12,14-20H2,(H,33,38),InChI=1S/C31H37NO8/c32-19-39-28-15-20(8-11-26(28)36)6-9-24(34)18-25(35)10-7-21-14-27(37)30(38)29(16-21)40-31(12-1-2-13-31)22-4-3-5-23(33)17-22/h3-5,8,11,14-17,25,33,35-38H,1-2,6-7,9-10,12-13,18-19,32H2,InChI=1S/C31H37NO8/c1-18(2)24(34)28(36)39-25-26(40-27(35)21-10-8-14-32-16-21)31(6,37)29(4,13-12-20-15-23(33)38-17-20)22-11-7-9-19(3)30(22,25)5/h8-10,12-16,18,22,25-26,37H,7,11,17H2,1-6H3,InChI=1S/C29H37N5O4S/c1-33-26(15-25(32-33)19-6-7-27(37-4)28(11-19)38-5)24-17-34-9-8-18(24)10-21(34)16-30-29(39)31-20-12-22(35-2)14-23(13-20)36-3/h6-7,11-15,18,21,24H,8-10,16-17H2,1-5H3,(H2,30,31,39),InChI=1S/C32H33N5O4/c1-18(2)36-16-23-28(30-26(17-37(19(3)38)32(30)39)33-24-6-5-7-27(36)29(23)24)22-14-20-8-9-21(40-4)15-25(20)34-31(22)35-10-12-41-13-11-35/h5-9,14-16,18,28,33H,10-13,17H2,1-4H3,InChI=1S/C30H37N3O7/c1-19-15-26(35)29(37)30(40-19)23(21-7-10-25(34)27(16-21)39-4)17-28(36)31-18-24(33-13-11-32(2)12-14-33)20-5-8-22(38-3)9-6-20/h5-10,15-16,23-24,34,37H,11-14,17-18H2,1-4H3,(H,31,36),InChI=1S/C31H37NO8/c1-4-32-17-40-19-14-23-20-8-9-25-29(22(20)7-6-21(23)26(15-19)36-2)30(34)24(16-39-25)18-12-27(37-3)31(35)28(13-18)38-11-5-10-33/h8-9,12-15,24,30,32-35H,4-7,10-11,16-17H2,1-3H3,InChI=1S/C31H37NO8/c1-6-17-7-9-19(33)21(13-15(2)3)40-30(39)31(5)12-11-22(35)32-26-25(31)29(38)23-18(28(26)37)14-16(4)27(36)24(23)20(34)10-8-17/h7,9,11-14,17,19,21,28-29,33,36-38H,6,8,10H2,1-5H3,(H,32,35),InChI=1S/C31H37NO8/c1-6-18-7-9-21(33)24(11-15(2)3)40-30(38)17(5)13-20-29(37)32-25-14-23(35)26-19(31(20,25)39)12-16(4)28(36)27(26)22(34)10-8-18/h7,9,12-15,18,20-21,24,33,36,39H,6,8,10-11H2,1-5H3,(H,32,37) 551.253254536,551.253254536,551.2519171439999,551.251917144,551.256625664,551.253254536,551.263150524,551.251917144,551.251917144,551.251917144 CNP0121742,CNP0413938,CNP0088699,CNP0291610,CNP0341073,CNP0410298,CNP0307695,CNP0370871,CNP0431160,CNP0436739 C32H33N5O4,C32H33N5O4,C31H37NO8,C31H37NO8,C29H37N5O4S,C32H33N5O4,C30H37N3O7,C31H37NO8,C31H37NO8,C31H37NO8 nan,nan,nan,nan,nan,nan,nan,nan,nan,nan 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1H3,InChI=1S/C21H23NO3/c23-19(17-6-7-20-21(14-17)25-13-12-24-20)9-11-22-10-8-18(15-22)16-4-2-1-3-5-16/h1-7,14,18H,8-13,15H2/p+1,InChI=1S/C16H26N4O2S/c1-16(2)13-19(23(3,21)22)12-15-11-18(7-8-20(15)16)10-14-5-4-6-17-9-14/h4-6,9,15H,7-8,10-13H2,1-3H3,InChI=1S/C16H26N4O2S/c1-16(2)13-19(23(3,21)22)12-15-11-18(8-9-20(15)16)10-14-6-4-5-7-17-14/h4-7,15H,8-13H2,1-3H3,InChI=1S/C19H22N4O2/c24-14-16(13-15-7-2-1-3-8-15)20-19(25)11-6-10-18-22-21-17-9-4-5-12-23(17)18/h1-5,7-9,12,16,24H,6,10-11,13-14H2,(H,20,25),InChI=1S/C19H22N4O2/c1-13-4-3-7-21-17(13)10-20-9-14-11-25-12-19-22-16-8-15(24-2)5-6-18(16)23(14)19/h3-8,14,20H,9-12H2,1-2H3,InChI=1S/C18H26O6/c1-8-18(9-22-15(19)12(2)3,10-23-16(20)13(4)5)11-24-17(21)14(6)7/h2,4,6,8-11H2,1,3,5,7H3,InChI=1S/C19H22N4O2/c1-25-15-8-6-14(7-9-15)10-11-21-19-22-17-5-3-2-4-16(17)18(23-19)20-12-13-24/h2-9,24H,10-13H2,1H3,(H2,20,21,22,23),InChI=1S/C19H22N4O2/c1-13-3-5-17-16(7-13)22-18-12-25-11-15(23(17)18)10-20-8-14-4-6-19(24-2)21-9-14/h3-7,9,15,20H,8,10-12H2,1-2H3,InChI=1S/C19H22N4O2/c1-13-6-7-16-17(8-13)23-15(11-25-12-18(23)22-16)10-20-9-14-4-3-5-19(21-14)24-2/h3-8,15,20H,9-12H2,1-2H3,InChI=1S/C19H22N4O2/c1-13-6-7-17-16(8-13)22-18-12-25-11-15(23(17)18)10-20-9-14-4-3-5-19(21-14)24-2/h3-8,15,20H,9-12H2,1-2H3,InChI=1S/C19H22N4O2/c1-13-5-6-17-16(8-13)22-18-12-25-11-15(23(17)18)10-20-9-14-4-3-7-21-19(14)24-2/h3-8,15,20H,9-12H2,1-2H3,InChI=1S/C19H22N4O2/c1-13-5-6-16-17(8-13)23-15(11-25-12-18(23)22-16)10-20-9-14-4-3-7-21-19(14)24-2/h3-8,15,20H,9-12H2,1-2H3,InChI=1S/C19H22N4O2/c1-25-18-8-7-15(11-20-18)12-21-9-10-22-17(13-21)14-23(19(22)24)16-5-3-2-4-6-16/h2-8,11,17H,9-10,12-14H2,1H3,InChI=1S/C19H22N4O2/c1-25-18-9-5-6-15(20-18)12-21-10-11-22-17(13-21)14-23(19(22)24)16-7-3-2-4-8-16/h2-9,17H,10-14H2,1H3,InChI=1S/C18H26O6/c19-15(11-6-3-7-13-17(21)22)9-4-1-2-5-10-16(20)12-8-14-18(23)24/h1-6,9-10,15-16,19-20H,7-8,11-14H2,(H,21,22)(H,23,24) 338.172938552,338.17293855199995,338.177647072,338.172938552,338.17507004809,338.17507004809,338.172938552,338.17507004809,338.17507004809,338.17507004809,338.17293855199995,338.174275944,338.172938552,338.17507004809,338.17214444791,338.172938552,338.177647072,338.172938552,338.172938552,338.174275944,338.17293855199995,338.174275944,338.17293855199995,338.174275944,338.172938552,338.17507004809,338.172938552,338.172938552,338.174275944,338.172938552,338.172938552,338.172938552,338.174275944,338.17616720790994,338.177647072,338.172938552,338.172938552,338.17293855199995,338.174275944,338.179441576,338.17507004809,338.177647072,338.177647072,338.174275944,338.174275944,338.172938552,338.174275944,338.174275944,338.174275944,338.174275944,338.174275944,338.174275944,338.174275944,338.174275944,338.17293855199995 CNP0072426,CNP0239035,CNP0015119,CNP0113053,CNP0117842,CNP0023257,CNP0227901,CNP0043896,CNP0206750,CNP0229600,CNP0104108,CNP0397987,CNP0086838,CNP0221062,CNP0289028,CNP0304721,CNP0404124,CNP0331098,CNP0184373,CNP0375936,CNP0208557,CNP0049719,CNP0140811,CNP0010641,CNP0331517,CNP0033921,CNP0301720,CNP0185794,CNP0106365,CNP0180779,CNP0193938,CNP0206194,CNP0383952,CNP0006455,CNP0383283,CNP0297408,CNP0116246,CNP0330099,CNP0105628,CNP0060898,CNP0237670,CNP0017228,CNP0127518,CNP0410038,CNP0239514,CNP0384882,CNP0396406,CNP0014389,CNP0113911,CNP0229588,CNP0014274,CNP0014349,CNP0359844,CNP0124435,CNP0162304 C18H26O6,C18H26O6,C16H26N4O2S,C18H26O6,C21H24NO3+,C21H24NO3+,C18H26O6,C21H24NO3+,C21H24NO3+,C21H24NO3+,C18H26O6,C19H22N4O2,C18H26O6,C21H24NO3+,C16H24N3O5-,C18H26O6,C16H26N4O2S,C18H26O6,C18H26O6,C19H22N4O2,C18H26O6,C19H22N4O2,C18H26O6,C19H22N4O2,C18H26O6,C21H24NO3+,C18H26O6,C18H26O6,C19H22N4O2,C18H26O6,C18H26O6,C18H26O6,C19H22N4O2,C21H24NO3-,C16H26N4O2S,C18H26O6,C18H26O6,C18H26O6,C19H22N4O2,C21H23FN2O,C21H24NO3+,C16H26N4O2S,C16H26N4O2S,C19H22N4O2,C19H22N4O2,C18H26O6,C19H22N4O2,C19H22N4O2,C19H22N4O2,C19H22N4O2,C19H22N4O2,C19H22N4O2,C19H22N4O2,C19H22N4O2,C18H26O6 Fatty Acyls,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Fatty Acyls,Piperidines,nan,nan,nan,Carboxylic acids and derivatives,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan O=C(O)C(=CCC1(O)C(O)C(=O)C=C(C=CCCCCC)C1O)C,O=C1OC2C(=C1)C=C(CCCCCCC)C(O)(C(=O)OC)C2(O)C,O=C(NC1=NC(=CS1)C)C2CC(=O)N(C)CC(N(C)C)CCC2,O=C(OCC1C(=O)C(OC(=O)C)C(O)CC1C=CC=CCCC)C,O=C1OC2=C(C=CC(O)=C2C[NH+](C)CCCC)C(=C1)C=3C=CC=CC3,O=C1C(OC=2C1=CC=C(O)C2C[NH+](C)CCCC)=CC=3C=CC=CC3,O=C(OC1C(=O)OC(CCC)C(O)C(O)C=CCC1)C=CC=CC,O=C1C(OC=2C1=CC=C(O)C2C[NH+](CC)CC)=CC3=CC=C(C=C3)C,O=C1C(OC=2C1=CC=C(O)C2C[NH+](CC)CC)=CC3=CC=CC(=C3)C,O=C1C(OC=2C1=CC=C(O)C2C[NH+](CC)CC)=CC=3C=CC=CC3C,O=C1OC(C)CCCC(O)CCCC(O)CC=2C=C(O)C=C(O)C12,O=C1C(=O)C(=C1NCCC2=CNC=3C=CC=CC32)N4CCN(C)CC4,O=C(OC1CC(=CCCC2(OC2C3OC(=O)C(COC)C13)C)C)C,O=C1OC2=C(C=CC(O)=C2C[NH+](CC)CC)C(=C1C=3C=CC=CC3)C,O=C([O-])CCC(=O)NC1CCN2C(=O)C(NC(=O)C2C1)CC(C)C,O=C1OC(=CC(O)=C1)CC(O)CC(O)C=CC(C)C(O)C(=CC)C,O=C(NCCC)N1CCC(O)(C=2SC(=NC2)CN3CCC3)CC1,O=C(OCC12CCC(=CC2(OC3C(O)C(O)C1(C)C43OC4)C)C)C,O=C(OC1C(O)C2OC3(C=C(C)CCC3(CO)C1(C)C42OC4)C)C,O=C(NCCCN1CCOCC1)C2=NC=C3NC=4C=CC=CC4C3=C2,O=C(OC1(C)CC2OC(=O)C3(C)CCCC(C)(C1CC(=O)O)C23)C,N=1N=C(OC1C=2OC=CC2)C3CN(CC4=CC=C(C=C4)N(C)C)CC3,O=C(OC)C(=C)C1C(O)C2C(=CCC(O)C2(C)CC1OC(=O)C)C,N=1N=C(OC1C=2C=CC(=CC2)N(C)C)C3CN(CC=4OC=CC4)CC3,O=C(OCC(O)(C1=CC=C(C=C1O)C)COC(=O)C(C)C)C(C)C,O=C1OC2=C(C=C(C(O)=C2C)C[NH+](C)CC=3C=CC=CC3)C(=C1C)C,O=C1OC(C(=C1C(O)(C)C(O)(C=2C(=O)OC(C2C)(C)C)C)C)(C)C,O=C(OCC1=CC=C(C(O)=C1)C(O)(C)COC(=O)C(C)C)C(C)C,O=C(NCCC1=CNC=2C=CC(OC)=CC21)C3=NNC4=C3CCCC4,O=C(OCC)CC=1C=C(O)C=C(O)C1C(=O)CCCCCCCO,O=C(OCC)CC=1C=C(O)C=C(O)C1C(=O)CCCCC(O)CC,O=C(OCC)CC=1C=C(O)C=C(O)C1C(=O)CCCCCC(O)C,O=C1C=CC=C2N1CC3CN(C(=O)C4=NNC5=C4CCCC5)CC2C3,O=C(O)C1=C2CC3CCC4CCCC5(C=6[CH-]C=NC6CC3(C)C245)C1O,O=C(N1CCC(O)(C=2N=C(SC2)CN3CCN(C)CC3)CC1)C,O=C1C(=C(OC(=C1C)C(C(=O)C(C)C(O)C(C(=O)O)C)C)CC)C,O=C(OC1CC(O)(C)C2CC3C(OC(=O)C3COC)CC(=C)C12)C,O=C(O)CCC1(C(=O)CCC2C(C(=O)CCC21C)(C)CC(=O)O)C,O=C1N(C=2C=CC=CC2OC3CN(CC4=NC=CN4)C1C3)CC5CC5,O=C1C=CC(C=CC)=C2N1CC3CN(CC4=CC=C(F)C=C4)CC2C3,O=C(C1=CC=C2OCCOC2=C1)CC[NH+]3CCC(C=4C=CC=CC4)C3,O=S(=O)(N1CC2N(CCN(CC=3C=NC=CC3)C2)C(C)(C)C1)C,O=S(=O)(N1CC2N(CCN(CC3=NC=CC=C3)C2)C(C)(C)C1)C,O=C(NC(CO)CC=1C=CC=CC1)CCCC2=NN=C3C=CC=CN32,N=1C=CC=C(C1CNCC2N3C(=NC=4C=C(OC)C=CC43)COC2)C,O=C(OCC(COC(=O)C(=C)C)(COC(=O)C(=C)C)CC)C(=C)C,OCCNC=1N=C(N=C2C=CC=CC21)NCCC3=CC=C(OC)C=C3,N=1C=C(C=CC1OC)CNCC2N3C(=NC=4C=C(C=CC43)C)COC2,N=1C(OC)=CC=CC1CNCC2N3C(=NC=4C=CC(=CC43)C)COC2,N=1C(OC)=CC=CC1CNCC2N3C(=NC=4C=C(C=CC43)C)COC2,N=1C=CC=C(C1OC)CNCC2N3C(=NC=4C=C(C=CC43)C)COC2,N=1C=CC=C(C1OC)CNCC2N3C(=NC=4C=CC(=CC43)C)COC2,O=C1N(C=2C=CC=CC2)CC3N1CCN(CC4=CN=C(OC)C=C4)C3,O=C1N(C=2C=CC=CC2)CC3N1CCN(CC4=NC(OC)=CC=C4)C3,O=C(O)CCC=CCC(O)C=CC=CC=CC(O)CCCC(=O)O 1472,1472,1472,1472,1472,1472,1472,1472,1472,1472,1472,1472,1472,1472,1472,1472,1472,1472,1472,1472,1472,1472,1472,1472,1472,1472,1472,1472,1472,1472,1472,1472,1472,1472,1472,1472,1472,1472,1472,1472,1472,1472,1472,1472,1472,1472,1472,1472,1472,1472,1472,1472,1472,1472,1472 1.0,0.006901456008764227,0.006461176154822304,0.006565251048122852,0.0061711649037553525,0.0060672632214208285,0.006041977263319527,0.0057463244396105196,0.005741378638284354,0.005741804712693983,0.0069796480585877455,0.005546400638890318,0.005791694298963789,0.00552920599846228,0.005312307374346779,0.006057229529814883,0.00510178679248617,0.0053193500018440315,0.005287891679712559,0.004988817224627493,0.0052010754027559504,0.004880174082917074,0.005243254648068753,0.004854904570019052,0.005136450439185558,0.004927857402362885,0.005082099128259321,0.005374704532214528,0.004779401457278419,0.00520844830194978,0.005168288459829167,0.00520844830194978,0.004743750190762464,0.004743604215548876,0.00465861773677008,0.005044040244710051,0.0047471347638605894,0.004603089268153478,0.004440359223211176,0.004311449680848209,0.004351562063352423,0.00410920781735501,0.004114794334281447,0.004123687694746328,0.003976244446012556,0.004005462262695418,0.0038278842547877973,0.003770843347397546,0.003769602607045526,0.003767638763204113,0.0037391310725590167,0.003741166891206668,0.0036911289035909665,0.0036926770836990075,0.0036833246074005625 1.0,0.7273218126330719,0.6291181743469446,0.5922898969773503,0.5731554457038056,0.5711255535725253,0.5440483480280806,0.5041947878776505,0.5013063684243793,0.4437531462745075,0.426455755801626,0.4213347077945734,0.4204179517570988,0.4197985492475004,0.4114479009075718,0.4064355537764004,0.3979213389899573,0.3787469262199822,0.3752703457390985,0.3651529295143711,0.360499569636787,0.3494369088561554,0.3234938257896874,0.3129196615915027,0.3050664636566881,0.3005287273649278,0.2890674421824645,0.2837633179056252,0.2827909018801741,0.2811995315403447,0.2689944490924648,0.2660608681048156,0.2448149546781874,0.2328994122573512,0.1835859140753662,0.1630849823496418 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340.224974124,340.224974124,340.22418001991,340.2249741239999,340.224974124,340.224974124,340.224974124,340.226311516,340.224974124,340.224974124,340.226311516,340.226311516,340.226311516,340.2249741239999,340.224974124,340.224974124,340.226311516,340.224974124,340.2249741239999,340.224974124,340.224974124,340.224974124,340.224974124,340.229682644,340.22710562009,340.229682644,340.22521435618,340.22710562009,340.22710562009,340.22710562009,340.229682644,340.22710562009,340.22710562009,340.226311516,340.226311516,340.229682644 CNP0337003,CNP0160136,CNP0081096,CNP0365107,CNP0156327,CNP0145909,CNP0168562,CNP0058841,CNP0080498,CNP0330292,CNP0349914,CNP0023836,CNP0219760,CNP0262958,CNP0256070,CNP0086567,CNP0166823,CNP0276882,CNP0178309,CNP0290839,CNP0105982,CNP0255072,CNP0369674,CNP0258066,CNP0207181,CNP0013119,CNP0052097,CNP0108924,CNP0122717,CNP0043850,CNP0072372,CNP0025518,CNP0061800,CNP0061545,CNP0248743,CNP0004355 C19H32O5,C19H32O5,C17H30N3O4-,C19H32O5,C19H32O5,C19H32O5,C19H32O5,C20H28N4O,C19H32O5,C19H32O5,C20H28N4O,C20H28N4O,C20H28N4O,C19H32O5,C19H32O5,C19H32O5,C20H28N4O,C19H32O5,C19H32O5,C19H32O5,C19H32O5,C19H32O5,C19H32O5,C17H32N4OS,C22H30NO2+,C17H32N4OS,C20H28N4O+2,C22H30NO2+,C22H30NO2+,C22H30NO2+,C17H32N4OS,C22H30NO2+,C22H30NO2+,C20H28N4O,C20H28N4O,C17H32N4OS nan,nan,Piperidines,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Quinuclidines,nan,nan,nan,nan,nan 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CNP0125250,CNP0211695,CNP0330908,CNP0148516,CNP0132317,CNP0213791,CNP0284867,CNP0423492,CNP0266722,CNP0358047,CNP0042136,CNP0268893,CNP0297512,CNP0321316,CNP0096879,CNP0332102,CNP0214919,CNP0194195,CNP0186334,CNP0172773,CNP0317948,CNP0183671,CNP0195012,CNP0010579,CNP0044311,CNP0400758,CNP0319817,CNP0202613,CNP0432962,CNP0147276,CNP0342641,CNP0261108,CNP0105527,CNP0401912,CNP0064857,CNP0296273,CNP0282037,CNP0209816,CNP0117828,CNP0394742,CNP0317111,CNP0293773,CNP0348523,CNP0086568,CNP0047463,CNP0057740,CNP0321483,CNP0428089,CNP0274755,CNP0378645,CNP0237814,CNP0399971,CNP0299499 C19H30O5,C19H30O5,C19H30O5,C19H30O5,C19H30O5,C19H30O5,C19H30O5,C19H30O5,C19H30O5,C19H30O5,C17H30N4OS,C19H30O5,C19H30O5,C19H30O5,C19H30O5,C19H30O5,C19H30O5,C19H30O5,C19H30O5,C19H30O5,C19H30O5,C19H30O5,C19H30O5,C20H26N4O,C20H26N4O,C20H26N4O,C20H26N4O,C19H30O5,C19H30O5,C19H30O5,C19H30O5,C20H26N4O,C19H30O5,C19H30O5,C22H28NO2+,C19H30O5,C19H30O5,C19H30O5,C19H30O5,C19H30O5,C19H30O5,C19H30O5,C19H30O5,C19H30O5,C22H28NO2+,C20H26N4O,C19H30O5,C19H30O5,C19H30O5,C19H30O5,C19H30O5,C20H26N4O,C19H30O5 nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Indoles and derivatives,nan,nan,nan,nan,Lactones,nan,nan,nan,Oxepanes,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Dioxanes,nan,nan,nan,nan,nan 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18-17-8-4-5-9-19(17)25-20(18)15-26/h1-9,25H,10-15H2,(H,23,28)(H,24,27),InChI=1S/C21H28O6/c1-24-17-9-7-14(12-19(17)26-3)16(6-5-11-22)21(23)15-8-10-18(25-2)20(13-15)27-4/h7-10,12-13,16,21-23H,5-6,11H2,1-4H3,InChI=1S/C19H28N4O2S/c1-4-23(5-2)26(24,25)21-14-10-16-15-7-6-8-17-19(15)13(11-20-17)9-18(16)22(3)12-14/h6-8,11,14,16,18,20-21H,4-5,9-10,12H2,1-3H3,InChI=1S/C24H25NO3/c1-26-23-14-19-11-12-25(17-20(19)15-24(23)27-2)16-18-7-6-10-22(13-18)28-21-8-4-3-5-9-21/h3-10,13-15H,11-12,16-17H2,1-2H3/p+1,InChI=1S/C21H28O6/c1-8-24-19(23)17-14-11-13(25-12-16(22)27-21(5,6)7)9-10-15(14)26-18(17)20(2,3)4/h9-11H,8,12H2,1-7H3,InChI=1S/C25H28OS/c26-20-12-1-2-13-21-27-25(22-14-6-3-7-15-22,23-16-8-4-9-17-23)24-18-10-5-11-19-24/h3-11,14-19,26H,1-2,12-13,20-21H2 376.188588616,376.188588616,376.188588616,376.189926008,376.189926008,376.188588616,376.189926008,376.188588616,376.188588616,376.1885886159999,376.188588616,376.188588616,376.188588616,376.188588616,376.188588616,376.188588616,376.18590324799993,376.189926008,376.1910688800001,376.188588616,376.1910688800001,376.188588616,376.188588616,376.188588616,376.188588616,376.188588616,376.188588616,376.188588616,376.188588616,376.189926008,376.18669735208994,376.188588616,376.188588616,376.188588616,376.188588616,376.188588616,376.188588616,376.188588616,376.188588616,376.188588616,376.188588616,376.188588616,376.188588616,376.188588616,376.193297136,376.188588616,376.188588616,376.188588616,376.188588616,376.188588616,376.188588616,376.188588616,376.188588616,376.188588616,376.189926008,376.188588616,376.188588616,376.189926008,376.188588616,376.188588616,376.188588616,376.18590324799993,376.188588616,376.188588616,376.188588616,376.188588616,376.188588616,376.188588616,376.188588616,376.188588616,376.188588616,376.188588616,376.188588616,376.188588616,376.188588616,376.188588616,376.188588616,376.188588616,376.188588616,376.188588616,376.188588616,376.188588616,376.189926008,376.188588616,376.188588616,376.188588616,376.188588616,376.188588616,376.188588616,376.188588616,376.188588616,376.188588616,376.188588616,376.188588616,376.188588616,376.188588616,376.188588616,376.188588616,376.188588616,376.188588616,376.188588616,376.188588616,376.188588616,376.189926008,376.188588616,376.189926008,376.188588616,376.188588616,376.188588616,376.188588616,376.188588616,376.189926008,376.188588616,376.188588616,376.189926008,376.188588616,376.188588616,376.188588616,376.19072011209,376.188588616,376.188588616,376.188588616,376.188588616,376.188588616,376.188588616,376.189926008,376.189926008,376.188588616,376.19072011208993,376.188588616,376.188588616,376.19072011209,376.188588616,376.189926008,376.18992600799993,376.188588616,376.188588616,376.189926008,376.189926008,376.188588616,376.188588616,376.188588616,376.188588616,376.188588616,376.189926008,376.189926008,376.188588616,376.193297136,376.19072011208993,376.188588616,376.186086516 CNP0307110,CNP0129209,CNP0131102,CNP0368494,CNP0392965,CNP0288426,CNP0287561,CNP0294292,CNP0154513,CNP0282900,CNP0234716,CNP0073790,CNP0354680,CNP0348602,CNP0345426,CNP0145301,CNP0074449,CNP0387331,CNP0116730,CNP0247488,CNP0011715,CNP0144257,CNP0310578,CNP0184502,CNP0178470,CNP0333411,CNP0099057,CNP0033674,CNP0140770,CNP0260410,CNP0039681,CNP0209708,CNP0129027,CNP0162377,CNP0263719,CNP0385975,CNP0177146,CNP0243735,CNP0127176,CNP0350216,CNP0125931,CNP0299976,CNP0396978,CNP0207343,CNP0393924,CNP0332421,CNP0428939,CNP0107716,CNP0087921,CNP0211996,CNP0279047,CNP0249049,CNP0407265,CNP0086947,CNP0049298,CNP0325123,CNP0256896,CNP0076583,CNP0381704,CNP0178179,CNP0295446,CNP0023868,CNP0072487,CNP0150745,CNP0242845,CNP0212617,CNP0243873,CNP0240034,CNP0163999,CNP0126680,CNP0213365,CNP0288398,CNP0424027,CNP0209666,CNP0131300,CNP0227181,CNP0219915,CNP0092420,CNP0355222,CNP0204084,CNP0272051,CNP0201956,CNP0174627,CNP0318801,CNP0258957,CNP0270836,CNP0109542,CNP0368877,CNP0271761,CNP0245825,CNP0346239,CNP0177749,CNP0283938,CNP0079277,CNP0087169,CNP0135779,CNP0140198,CNP0340215,CNP0227470,CNP0295976,CNP0153292,CNP0145260,CNP0329637,CNP0004363,CNP0199883,CNP0377006,CNP0309417,CNP0005556,CNP0407368,CNP0331299,CNP0202010,CNP0308077,CNP0216954,CNP0109188,CNP0419524,CNP0184137,CNP0201733,CNP0102471,CNP0045978,CNP0131633,CNP0350196,CNP0128351,CNP0393609,CNP0108422,CNP0402051,CNP0263208,CNP0015309,CNP0251392,CNP0101969,CNP0194509,CNP0286974,CNP0320654,CNP0256290,CNP0023670,CNP0359837,CNP0159618,CNP0133179,CNP0012715,CNP0013246,CNP0216646,CNP0130482,CNP0207146,CNP0216449,CNP0135171,CNP0300881,CNP0370265,CNP0068226,CNP0074919,CNP0147742,CNP0039618,CNP0137739 C21H28O6,C21H28O6,C21H28O6,C22H24N4O2,C22H24N4O2,C21H28O6,C22H24N4O2,C21H28O6,C21H28O6,C21H28O6,C21H28O6,C21H28O6,C21H28O6,C21H28O6,C21H28O6,C21H28O6,C17H24N6O4,C22H24N4O2,C19H25FN4O3,C21H28O6,C19H25FN4O3,C21H28O6,C21H28O6,C21H28O6,C21H28O6,C21H28O6,C21H28O6,C21H28O6,C21H28O6,C22H24N4O2,C19H26N3O5+,C21H28O6,C21H28O6,C21H28O6,C21H28O6,C21H28O6,C21H28O6,C21H28O6,C21H28O6,C21H28O6,C21H28O6,C21H28O6,C21H28O6,C21H28O6,C19H28N4O2S,C21H28O6,C21H28O6,C21H28O6,C21H28O6,C21H28O6,C21H28O6,C21H28O6,C21H28O6,C21H28O6,C22H24N4O2,C21H28O6,C21H28O6,C22H24N4O2,C21H28O6,C21H28O6,C21H28O6,C17H24N6O4,C21H28O6,C21H28O6,C21H28O6,C21H28O6,C21H28O6,C21H28O6,C21H28O6,C21H28O6,C21H28O6,C21H28O6,C21H28O6,C21H28O6,C21H28O6,C21H28O6,C21H28O6,C21H28O6,C21H28O6,C21H28O6,C21H28O6,C21H28O6,C22H24N4O2,C21H28O6,C21H28O6,C21H28O6,C21H28O6,C21H28O6,C21H28O6,C21H28O6,C21H28O6,C21H28O6,C21H28O6,C21H28O6,C21H28O6,C21H28O6,C21H28O6,C21H28O6,C21H28O6,C21H28O6,C21H28O6,C21H28O6,C21H28O6,C22H24N4O2,C21H28O6,C22H24N4O2,C21H28O6,C21H28O6,C21H28O6,C21H28O6,C21H28O6,C22H24N4O2,C21H28O6,C21H28O6,C22H24N4O2,C21H28O6,C21H28O6,C21H28O6,C24H26NO3+,C21H28O6,C21H28O6,C21H28O6,C21H28O6,C21H28O6,C21H28O6,C22H24N4O2,C22H24N4O2,C21H28O6,C24H26NO3+,C21H28O6,C21H28O6,C24H26NO3+,C21H28O6,C22H24N4O2,C22H24N4O2,C21H28O6,C21H28O6,C22H24N4O2,C22H24N4O2,C21H28O6,C21H28O6,C21H28O6,C21H28O6,C21H28O6,C22H24N4O2,C22H24N4O2,C21H28O6,C19H28N4O2S,C24H26NO3+,C21H28O6,C25H28OS nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,Macrolides and analogues,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Lupin alkaloids,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Lactones,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,Furofurans,nan,nan,Prenol lipids,nan,nan,nan,nan,Benzene and substituted derivatives,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,Carboxylic acids and derivatives,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Diarylheptanoids,Phenol esters,nan,nan,nan,nan,nan,nan,nan,nan 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CNP0430177,CNP0042193,CNP0240615,CNP0375692,CNP0102454,CNP0322423,CNP0179922,CNP0173724,CNP0338688,CNP0379563,CNP0105266,CNP0199037,CNP0346018,CNP0429042,CNP0177588,CNP0407134,CNP0235777,CNP0149968,CNP0351041,CNP0159611,CNP0025696,CNP0138305,CNP0090663,CNP0011000,CNP0023587,CNP0308479,CNP0358578,CNP0280863,CNP0347008,CNP0254872,CNP0420359,CNP0077712,CNP0359108,CNP0431003,CNP0389790,CNP0140768,CNP0122785,CNP0127655,CNP0170837,CNP0349008,CNP0197567,CNP0375490,CNP0411886,CNP0241943,CNP0275320,CNP0412798,CNP0175152,CNP0274748,CNP0179831,CNP0415196,CNP0254436,CNP0016180,CNP0362564,CNP0348158,CNP0162792,CNP0285234,CNP0031989,CNP0290777,CNP0252783,CNP0327458,CNP0319323,CNP0114596,CNP0179024,CNP0132817,CNP0397216,CNP0266456,CNP0210896,CNP0310650,CNP0409535,CNP0129636,CNP0178333,CNP0132621,CNP0182110,CNP0294095,CNP0370873,CNP0236827,CNP0243749,CNP0010997,CNP0377938,CNP0124980,CNP0119551,CNP0398866,CNP0023096,CNP0370909,CNP0371047,CNP0302007,CNP0176977,CNP0359172,CNP0021862,CNP0264363,CNP0348444,CNP0085767,CNP0029538 C23H32O7,C23H32O7,C23H32O7,C23H32O7,C23H32O7,C24H28N4O3,C23H32O7,C23H32O7,C23H32O7,C26H30NO4-,C23H32O7,C23H32O7,C23H32O7,C23H32O7,C23H32O7,C24H28N4O3,C23H32O7,C23H32O7,C23H32O7,C23H32O7,C21H32N4O3S,C23H32O7,C24H28N4O3,C24H28N4O3,C24H28N4O3,C24H28N4O3,C24H28N4O3,C23H32O7,C24H28N4O3,C23H32O7,C23H32O7,C23H32O7,C24H28N4O3,C23H32O7,C24H28N4O3,C23H32O7,C23H32O7,C24H28N4O3,C24H28N4O3,C23H32O7,C23H32O7,C23H32O7,C21H32N4O3S,C23H32O7,C23H32O7,C24H28N4O3,C23H32O7,C24H28N4O3,C24H28N4O3,C24H28N4O3,C23H32O7,C24H28N4O3,C23H32O7,C23H32O7,C23H32O7,C23H32O7,C24H28N4O3,C24H28N4O3,C23H32O7,C23H32O7,C23H32O7,C24H28N4O3,C23H32O7,C26H30NO4+,C23H32O7,C23H32O7,C23H32O7,C24H28N4O3,C23H32O7,C24H28N4O3,C23H32O7,C23H32O7,C23H32O7,C23H32O7,C23H32O7,C23H32O7,C23H32O7,C24H28N4O3,C24H28N4O3,C23H32O7,C23H32O7,C23H32O7,C24H28N4O3,C23H32O7,C23H32O7,C23H32O7,C23H32O7,C23H32O7,C21H32N4O3S,C23H32O7,C26H29FN2O2,C24H28N4O3,C25H30N3OS+ nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,Benzodiazepines,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Phenol ethers,nan,nan,Pyrrolidines,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Steroids and steroid derivatives,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan 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464.241018112,464.241018112,464.2410181119999,464.2410181119999,464.241018112,464.2457266319999,464.242355504,464.24235550399993,464.2431496080901,464.2431496080901,464.24235550399993,464.241018112,464.2410181119999,464.2410181119999,464.241018112,464.2423555040001,464.2410181119999,464.2410181119999,464.2431496080901,464.242355504,464.241018112,464.241018112,464.2410181119999,464.2410181119999,464.2410181119999,464.242355504,464.241018112,464.241018112,464.234493252,464.241018112,464.242355504,464.2423555040001,464.241018112,464.241018112,464.2410181119999,464.2410181119999,464.241018112,464.2410181119999,464.242355504,464.242355504,464.2423555040001,464.2410181119999,464.2410181119999,464.242355504,464.242355504,464.2410181119999,464.241018112,464.241018112,464.246378264,464.241018112,464.242355504,464.24235550399993,464.24235550399993,464.244185344,464.24235550399993,464.241018112,464.241018112,464.241018112,464.2410181119999,464.236287756 CNP0422480,CNP0222503,CNP0141944,CNP0251294,CNP0320000,CNP0300256,CNP0022487,CNP0011925,CNP0102982,CNP0069053,CNP0026664,CNP0158899,CNP0274906,CNP0138599,CNP0118623,CNP0013204,CNP0129124,CNP0228000,CNP0284515,CNP0014631,CNP0153595,CNP0378805,CNP0214256,CNP0125577,CNP0097104,CNP0238962,CNP0181507,CNP0127352,CNP0208265,CNP0371312,CNP0253546,CNP0041263,CNP0181916,CNP0256529,CNP0093563,CNP0166585,CNP0264625,CNP0126803,CNP0335194,CNP0179132,CNP0395173,CNP0212785,CNP0087195,CNP0373725,CNP0360170,CNP0077711,CNP0398347,CNP0297658,CNP0000688,CNP0271345,CNP0367923,CNP0421982,CNP0391705,CNP0260725,CNP0077454,CNP0248837,CNP0430651,CNP0288731,CNP0101293,CNP0336750 C25H36O8,C25H36O8,C25H36O8,C25H36O8,C25H36O8,C23H36N4O4S,C26H32N4O4,C26H32N4O4,C28H34NO5+,C28H34NO5+,C26H32N4O4,C25H36O8,C25H36O8,C25H36O8,C25H36O8,C26H32N4O4,C25H36O8,C25H36O8,C28H34NO5+,C26H32N4O4,C25H36O8,C25H36O8,C25H36O8,C25H36O8,C25H36O8,C26H32N4O4,C25H36O8,C25H36O8,C24H36N2O5S,C25H36O8,C26H32N4O4,C26H32N4O4,C25H36O8,C25H36O8,C25H36O8,C25H36O8,C25H36O8,C25H36O8,C26H32N4O4,C26H32N4O4,C26H32N4O4,C25H36O8,C25H36O8,C26H32N4O4,C26H32N4O4,C25H36O8,C25H36O8,C25H36O8,C31H32N2O2,C25H36O8,C26H32N4O4,C26H32N4O4,C26H32N4O4,C25H37ClN2O4,C26H32N4O4,C25H36O8,C25H36O8,C25H36O8,C25H36O8,C29H33FO4 Steroids and steroid derivatives,nan,nan,Macrolides and analogues,nan,nan,nan,nan,Phenols,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Piperidines,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Benzene and substituted derivatives,nan,nan,nan,nan O=C(O)C1OC(OC2CC3=CCC4C5CCC(=O)C5(C)CCC4C3(C)CC2)C(O)C(O)C1O,O=C(O)C1OC(OC2CCC3C4CCC5=CC(=O)CCC5(C)C4CCC23C)C(O)C(O)C1O,O=C1OCC(=C1)CCC2(C)C(C)CCC3(C(=O)OC4OCC(O)C(O)C4O)C(=CCCC32)C,O=C(O)C1C(O)CC(O)C=CC=CC=CC=CC=CCC(OC(=O)CCCC(O)CC1O)C,O=C1OCC(=C1O)C2CCC3(O)C4CCC5CC(OC(=O)C)C(O)CC5(CO)C4CCC23C,O=C1NCC(N(C)C2CCN(CC3=CC=C(C=C3)S(=O)(=O)C)C12)CCC(=O)N(CC)CC,O=C(NC1CCCCC1)N2CC3C4=CC=C(NC(=O)COC=5C=CC=CC5)C(=O)N4CC(C2)C3,O=C(NC1=CC=C2N(C1=O)CC3CN(CC2C3)C4CCN(C(=O)C)CC4)C5=CC=C(OC)C=C5,O=C(OC(CC(=O)CCC1=CC=C(O)C(OC)=C1)CCC2(C=CC=CC2C)CC=3C=N[CH+]C3)C,O=C(OC(CC(=O)CCC1=CC=C(O)C(OC)=C1)C2C3C=CC(CC3CC)C2C=4C=N[CH+]C4)C,O=C1C=CC(NC(=O)C2CCCCC2)=C3N1CC4CN(C(=O)NC5=CC=C(OC)C=C5)CC3C4,O=C(OC(C)C1OC(=O)C(OC)CC2C=CC3C4OC2(C(=CC1C)C)C3C(O)C(C)C4O)C,O=CC=1C(O)=C(C=C(C1O)CC(C)C)C(=O)C(CCC)C2OC(O)C3(OC3CCC)C(O)C2,O=CC=1C(O)=C(C=C(C1O)CC(C)C)C(=O)C(CCCC)C2OC(O)C3(OC3CC)C(O)C2,O=C1C2=CC(=C(OC3OC(CO)C(O)C(O)C3O)C=C2C4CCC(O)C(C)(C)C4C1)C(C)C,O=C1C=CC(NC(=O)C=2C=CC=CC2OC)=C3N1CC4CN(CC3C4)C5CCN(C(=O)C)CC5,O=C(C=1C(O)=C(C=C(C1O)CC(C)C)C(=O)C(CCC)C2OC(O)C3(OC3CC)C(O)C2)C,O=CC=1C(O)=C(C=C(C1O)CC(C)C)C(=O)C(CC(C)C)C2OC(O)C3(OC3CC)C(O)C2,O=C(OC(CC(=O)CCC1=CC=C(O)C(OC)=C1)C(CC=2C=N[CH+]C2)CC3C=CC=CC3C)C,O=C(NC=1C=CC=CC1)NCC2OC(CC3=NOC(=C3)CN(C)CC=4C=CC=CC4)CCC2O,O=C(OC1C(=C)C2CC(OC(=O)C)C(C(OC(=O)C)C)C2C(C1O)C3(OC3)C)C=C(C)CC,O=C(OCC(O)(C1=CC=C(C=C1O)COC(=O)C(C)CC)COC(=O)C(C)CC)C(=CC)C,O=CCC1=CCCC(=CC2OC(=O)C(COCC)C2C(OC(=O)C(=CC)C)C1OCC)CO,O=C1OC2(OC)C(=C1)C(C)C3CCC4(O)C(C)(C)CC(OC(=O)C)C(OC(=O)C)C4(C)C3C2,OC1=CC=C(C=C1OC)CC(CC)C(OCO)CC(O)CCC2=CC(OC)=C(O)C(OC)=C2,O=C(NCCCN1CCOCC1)C2C3OC4(C=C3)CN(C(=O)C24)CCC5=CNC=6C=CC=CC65,O=C(OCC(C)C)C1C(=O)CC(O)(C)C(C(=O)OCC(C)C)C1C2=CC=C(O)C(OCC)=C2,O=C(OC(C(=C)C1CC2OC2(C(=O)C1OC(=O)C(=CC)C)C)CC(O)C(O)(C)C)C(=CC)C,O=C(OC1CCC2(C)C(CC(=O)NCC=3SC=CC3)C(O)CCC2C1(C)CO)NCC=C,O=C(OCC(C)C)C1C(=O)CC(O)(C)C(C(=O)OCC(C)C)C1C2=CC=C(OC)C(OC)=C2,O=C(NC1=CC=C2N(C1=O)CC3CN(C(=O)C4=CC=C(OC)C=C4)CC2C3)NC5CCCCC5,O=C(NC1=CC=C2N(C1=O)CC3CN(C(=O)COC=4C=CC=CC4)CC2C3)NC5CCCCC5,O=C(OC1C(C(=O)C23OC3(C=C(C)C(O)C(OC)C4C1C4(C)C)C(OC(=O)C)C(C)C2)C)C,O=C(OC1CC(OC(=O)CC(C)C)C2(C)C(O)C3C(=C)C(=O)OC3C(O)C(C)C12)C(=CC)C,OCCCC(O)C1OC(OC2=CC=C(C=C2)CC=C)C3(O)C(O)C1(O)CC4CCC(O)CC43,O=C1OCC(=C1)CCC2(C)C3CCCC4(OC4)C3(C(=O)O)C(OC(=O)C(C)CC)CC2(O)C,O=C(OC1C(=C2C(O)C(=O)C3(C)CC(=CC(OC(=O)C)C(C)(C1)C2(C)C)C(O)CC3O)C)C,O=C1OC(O)(C(=C1)C)CCC(C(=O)C2(O)C3C(C)CCC3C(C)C4(O)OCC(=CC42O)C)C,O=C(NC1=CC=C(OC)C=C1)N2CC3C4=CC=C(NC(=O)C5CCCCC5)C(=O)N4CC(C2)C3,O=C(C1=CC=C(OC)C=C1)N2CC3C4=CC=C(NC5CCN(C(=O)C)CC5)C(=O)N4CC(C2)C3,O=C(NCCCC(=O)NCCC1=CC=C(OC)C(OC)=C1)N2CC=3NC=4C=CC=CC4C3CC2,O=C1OC2(OC)C(=C1)C(C)C3C(O)C(OC(=O)C)C4C(C)(COC(=O)C)CCCC4(C)C3C2,O=C1OC2(OC)C(=C1)C(C)C3C(O)C(OC(=O)C)C4C(C)(C)C(OC(=O)C)CCC4(C)C3C2,O=C1C(=C(O)N(C(=O)N1C)C)C2N3C4CC(C2CC)C5C(O)C6(C=7C=CC=CC7N(C)C46)CC35,OC1C(NCC2=CNC=3C=CC=CC32)C4OC(OC4)C1N5CCN(C=6C=CC=CC6OC)CC5,O=C1OC2(OCC)C(=C1)C(C)C3CCC4C5(C(=O)OC)CCCC4(C(OC)OC5OC)C3C2,O=C(OC1C(OC(=O)C)C2(C)C(C(=O)C)CCC2(O)C3(O)CC=C4CC(O)CCC4(C)C13)C,OC=1C(OC2OC(CO)C(O)C(O)C2O)=C3C(=C4C1C(C)(C)CCC4)CCC(C=C)(C)C3O,O=C(C=CC=1C=CC(=CC1)C2=CC=C(O)C(=C2)C3C4CC5CC(C4)CC3C5)NC=6C=CC=CC6N,O=C(CCC1(C(=O)C2CC=C3C(O)C4(O)COC5OC(C3C5(O)C4O)C2(C)CC1)C)C(C)C,O=C1C=CC=C2N1CC3CN4C5=CC=C(C=C5CC(C(=O)NCCCOC)C4C2C3)NC(=O)C,O=C(NCCC1=CCCCC1)C(N2C(=O)N3CCC=4C=5C=C(OC)C=CC5NC4C3(C2=O)C)C,O=C1C=C2C(=CC=C1NCCCN3C=NC=C3)C4=C(OC)C(OC)=C(OC)C=C4CCC2NC,O=C(NC1CCC2(C)CCC(C(O)C2C1C)C(C(=O)NCC=3C=CC=CC3Cl)C)COC,O=C1C=CC(NC(=O)NC2CCCCC2)=C3N1CC4CN(C(=O)C5=CC=C(OC)C=C5)CC3C4,O=C(OC1C(O)C(OC)C(O)C(OC)C1O)C=2C=C(C(O)=C(C2)CC=C(C)C)CC=C(C)C,O=C(OCCC(C(=O)O)CC(OC)C=1OC(OCCCC(C)C)CCC1)C2=CC=C(O)C=C2,O=C(OC1CCC(C)(C)C2C(O)C3(O)OCC12C4CCC5C(O)C43C(=O)C5CCC(=O)C)C,OCCC1CCC2CC(CCO)C3(O)C(OC4=CC=C(C=C4)CC=C)OC(C1O)C2(O)C3O,O=C1C=CC2(C(=C1)CCC3C4CC5CC=6C=CC=CC6CC5(C(=O)CO)C4(C)CC(O)C32F)C 1952,1952,1952,1952,1952,1952,1952,1952,1952,1952,1952,1952,1952,1952,1952,1952,1952,1952,1952,1952,1952,1952,1952,1952,1952,1952,1952,1952,1952,1952,1952,1952,1952,1952,1952,1952,1952,1952,1952,1952,1952,1952,1952,1952,1952,1952,1952,1952,1952,1952,1952,1952,1952,1952,1952,1952,1952,1952,1952,1952 1.0,0.0034997555693846005,0.003989729047542874,0.003600964241619856,0.0033350947043021273,0.0026978211187578104,0.002678683776819279,0.0025883786663827694,0.0027458284068604772,0.0027290973255251244,0.0025251189300491317,0.0038678379256434966,0.002619328256923009,0.002598037548159069,0.0025219806306131425,0.002440076586273423,0.0025475664113700012,0.002546861637447379,0.002590668589606405,0.0023790671252587343,0.0033286320862532907,0.0024499815660694504,0.004411897179979234,0.0031772789190144058,0.002362832925768995,0.0023705438267566516,0.002412289050700568,0.0034915568785602777,0.0023156306548257157,0.0024112486593899055,0.00230189835131005,0.002296788222976963,0.003255585056178833,0.0033886132446388217,0.0022917885943408572,0.0032446080939638818,0.0032178346134636815,0.0031143519006898725,0.0022305819167134848,0.002214537352785618,0.002195136611913356,0.0030023564698495155,0.003002311089790176,0.002180064599681125,0.0021925338794735834,0.0031302284820586804,0.0030219503676395297,0.0021430049256697544,0.00209424417542561,0.003034468381366644,0.0020987514702776678,0.0020679820631631382,0.002040895636049843,0.0020421582724070553,0.00202307098488268,0.002021286159773875,0.0022707335489724595,0.002298275556820273,0.0018296877605256574,0.0018384714672329777 1.0,0.9299190528225524,0.8806539264217257,0.8477066347348864,0.8215769739173477,0.7906556155127569,0.778913197423352 InChI=1S/C27H41NO/c1-17-5-10-25(28-16-17)18(2)26(3)14-12-22-21-7-6-19-15-20(29)11-13-27(19,4)24(21)9-8-23(22)26/h6,8,15,17-18,21-22,24-25,28-29H,5,7,9-14,16H2,1-4H3,InChI=1S/C27H41NO/c1-3-4-5-6-7-8-9-10-11-12-13-14-16-19-25-22-23-28(24(25)2)27(29)26-20-17-15-18-21-26/h9-10,15,17-18,20-21H,3-8,11-14,16,19,22-23H2,1-2H3,InChI=1S/C27H41NO/c1-17-5-10-25(28-16-17)18(2)22-8-9-23-21-7-6-19-15-20(29)11-13-26(19,3)24(21)12-14-27(22,23)4/h15,17-18,21-24H,5-14,16H2,1-4H3,InChI=1S/C27H41NO/c1-17-10-14-27(28-16-17)18(2)24-23(29-27)15-22-20-9-8-19-7-5-6-12-25(19,3)21(20)11-13-26(22,24)4/h5,7-8,17-18,20-24,28H,6,9-16H2,1-4H3,InChI=1S/C27H41NO/c1-16-5-8-23-17(2)25-24(28(23)15-16)14-22-20-7-6-18-13-19(29)9-11-26(18,3)21(20)10-12-27(22,25)4/h6,16,19-25,29H,2,5,7-15H2,1,3-4H3,InChI=1S/C27H41NO/c1-16-13-23(29)25-17(2)24-22(28(25)15-16)14-21-19-9-8-18-7-5-6-11-26(18,3)20(19)10-12-27(21,24)4/h5,7-8,16-17,19-25,29H,6,9-15H2,1-4H3,InChI=1S/C22H41N3O3/c1-7-23-21(28)24-17-11-13-22(6)12-10-16(19(26)18(22)15(17)5)14(4)20(27)25(8-2)9-3/h14-19,26H,7-13H2,1-6H3,(H2,23,24,28) 395.31881493200007,395.318814932,395.318814932,395.31881493200007,395.318814932,395.318814932,395.314792172 CNP0309108,CNP0159038,CNP0386647,CNP0193400,CNP0276977,CNP0332121,CNP0123916 C27H41NO,C27H41NO,C27H41NO,C27H41NO,C27H41NO,C27H41NO,C22H41N3O3 Steroids and steroid derivatives,nan,Steroids and steroid derivatives,nan,nan,nan,nan OC1=CC2=CCC3C4C(=CCC3C2(C)CC1)C(C)(CC4)C(C)C5NCC(C)CC5,O=C(C=1C=CC=CC1)N2C(=C(CC2)CCCCCCC=CCCCCCCC)C,O=C1C=C2CCC3C(CCC4(C)C(CCC34)C(C5=NCC(C)CC5)C)C2(C)CC1,O1C2CC3C4CC=C5C=CCCC5(C)C4CCC3(C)C2C(C)C16NCC(C)CC6,OC1CC2=CCC3C(CCC4(C)C5C(=C)C6N(CC(C)CC6)C5CC34)C2(C)CC1,OC1CC(C)CN2C3CC4C5CC=C6C=CCCC6(C)C5CCC4(C)C3C(C)C21,O=C(NCC)NC1CCC2(C)CCC(C(C(=O)N(CC)CC)C)C(O)C2C1C 587,587,587,587,587,587,587 1.0,0.021596146054938353,0.02345899344779052,0.028265203964467592,0.052334932162242144,0.03687444893133027,0.021440588697890874 1.0,0.8137668096938762,0.760285347613397,0.5949885851213491,0.568675210886284,0.4694784443544436 InChI=1S/C27H45NO/c1-17-5-10-25(28-16-17)18(2)22-8-9-23-21-7-6-19-15-20(29)11-13-26(19,3)24(21)12-14-27(22,23)4/h6,17-18,20-25,28-29H,5,7-16H2,1-4H3,InChI=1S/C27H45NO/c1-17-5-10-25(28-16-17)18(2)22-8-9-23-21-7-6-19-15-20(29)11-13-26(19,3)24(21)12-14-27(22,23)4/h17-24,29H,5-16H2,1-4H3,InChI=1S/C27H45NO/c1-16-5-8-23-17(2)25-24(28(23)15-16)14-22-20-7-6-18-13-19(29)9-11-26(18,3)21(20)10-12-27(22,25)4/h16-25,29H,5-15H2,1-4H3,InChI=1S/C27H45NO/c1-17-10-14-27(28-16-17)18(2)24-23(29-27)15-22-20-9-8-19-7-5-6-12-25(19,3)21(20)11-13-26(22,24)4/h17-24,28H,5-16H2,1-4H3,InChI=1S/C27H45NO/c1-18(2)7-6-8-19(3)22-11-12-23-21-10-9-20-17-25(29)28-16-15-26(20,4)24(21)13-14-27(22,23)5/h17-19,21-24H,6-16H2,1-5H3,(H,28,29),InChI=1S/C27H45NO/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28-29)13-15-26(20,4)25(22)14-16-27(23,24)5/h17-19,22-25,29H,6-16H2,1-5H3 399.35011506,399.35011506,399.35011506,399.35011506000006,399.35011506000006,399.35011506 CNP0236404,CNP0224184,CNP0231101,CNP0085483,CNP0027969,CNP0192032 C27H45NO,C27H45NO,C27H45NO,C27H45NO,C27H45NO,C27H45NO nan,nan,nan,nan,nan,nan OC1CC2=CCC3C(CCC4(C)C(CCC34)C(C)C5NCC(C)CC5)C2(C)CC1,OC1CCC2(C)C(CCC3C4CCC(C(C5=NCC(C)CC5)C)C4(C)CCC32)C1,OC1CCC2(C)C(CCC3C2CCC4(C)C3CC5N6CC(C)CCC6C(C)C54)C1,O1C2CC3C4CCC5CCCCC5(C)C4CCC3(C)C2C(C)C16NCC(C)CC6,O=C1C=C2CCC3C(CCC4(C)C(CCC34)C(C)CCCC(C)C)C2(C)CCN1,ON=C1C=C2CCC3C(CCC4(C)C(CCC34)C(C)CCCC(C)C)C2(C)CC1 613,613,613,613,613,613 1.0,0.023234139555368915,0.03365784368090488,0.02279171405674437,0.021825231709835562,0.019135620871412348 1.0,0.9953245969138,0.9236304827115522,0.9042978679316084,0.8847083669877949,0.8811417232968806,0.8764482891541214,0.8215626161582522,0.7494909443038692,0.6543073750731696 InChI=1S/C27H43NO/c1-17-5-10-25(28-16-17)18(2)26(3)14-12-22-21-7-6-19-15-20(29)11-13-27(19,4)24(21)9-8-23(22)26/h6,8,17-18,20-22,24-25,28-29H,5,7,9-16H2,1-4H3,InChI=1S/C27H43NO/c1-16-5-10-26(28-15-16)18(3)21-8-9-22-23-7-6-19-13-20(29)11-12-27(19,4)25(23)14-24(22)17(21)2/h6,16,18,20-23,25-26,28-29H,5,7-15H2,1-4H3,InChI=1S/C27H43NO/c1-18(2)20-12-13-26(4)17-21(15-19(3)24(26)16-20)25-11-10-23-9-8-22(7-6-14-29)27(23,5)28-25/h15,20,22-23,25,28-29H,1,6-14,16-17H2,2-5H3,InChI=1S/C27H43NO/c1-17-5-10-25(28-16-17)18(2)22-8-9-23-21-7-6-19-15-20(29)11-13-26(19,3)24(21)12-14-27(22,23)4/h6,17-18,20-24,29H,5,7-16H2,1-4H3,InChI=1S/C27H43NO/c1-16-5-10-24-17(2)27(4)23-9-8-22-20(21(23)14-25(27)28(24)15-16)7-6-18-13-19(29)11-12-26(18,22)3/h6,16-17,19-25,29H,5,7-15H2,1-4H3,InChI=1S/C27H43NO/c1-17-4-9-25-18(2)22-7-8-24-21-6-5-19-14-20(29)10-12-26(19,3)23(21)11-13-27(22,24)16-28(25)15-17/h5,17-18,20-25,29H,4,6-16H2,1-3H3,InChI=1S/C27H43NO/c1-16-4-9-26-17(2)20-7-8-21-22-6-5-18-12-19(29)10-11-27(18,3)25(22)13-23(21)24(20)15-28(26)14-16/h5,16-17,19-26,29H,4,6-15H2,1-3H3,InChI=1S/C27H43NO/c1-18(2)9-8-10-19(3)21-12-13-22-25-23(14-16-27(21,22)5)26(4)15-7-6-11-20(26)17-24(25)28-29/h6,11,17-19,21-23,25,29H,7-10,12-16H2,1-5H3,InChI=1S/C27H43NO/c1-9-18-19(29)16-25(6)23(18,4)14-15-27-17-26(27)13-11-21(28(7)8)22(2,3)20(26)10-12-24(25,27)5/h9,20-21H,10-17H2,1-8H3,InChI=1S/C27H43NO/c1-18-11-12-24-26(23-16-21(15-22(18)23)20-9-3-2-4-10-20)27(24,25(28)17-29)14-13-19-7-5-6-8-19/h17,19-26H,1-16,28H2 397.33446499600007,397.334464996,397.334464996,397.334464996,397.334464996,397.334464996,397.334464996,397.334464996,397.334464996,397.334464996 CNP0238639,CNP0309945,CNP0132286,CNP0374053,CNP0234929,CNP0136224,CNP0248765,CNP0018174,CNP0299013,CNP0173468 C27H43NO,C27H43NO,C27H43NO,C27H43NO,C27H43NO,C27H43NO,C27H43NO,C27H43NO,C27H43NO,C27H43NO nan,nan,nan,nan,nan,nan,nan,nan,nan,nan OC1CC2=CCC3C4C(=CCC3C2(C)CC1)C(C)(CC4)C(C)C5NCC(C)CC5,OC1CC2=CCC3C4C(=C(C)C(CC4)C(C)C5NCC(C)CC5)CC3C2(C)CC1,OCCCC1CCC2CCC(NC12C)C3=CC(=C4CC(C(=C)C)CCC4(C)C3)C,OC1CC2=CCC3C(CCC4(C)C(CCC34)C(C5=NCC(C)CC5)C)C2(C)CC1,OC1CC2=CCC3C4CC5N6CC(C)CCC6C(C)C5(C)C4CCC3C2(C)CC1,OC1CC2=CCC3C(CCC45CN6CC(C)CCC6C(C)C5CCC34)C2(C)CC1,OC1CC2=CCC3C4CCC5C(C)C6N(CC(C)CC6)CC5C4CC3C2(C)CC1,ON=C1C=C2C=CCCC2(C)C3CCC4(C)C(CCC4C13)C(C)CCCC(C)C,O=C1C(=CC)C2(C)CCC34CC54CCC(N(C)C)C(C)(C)C5CCC3(C)C2(C)C1,O=CC(N)C1(CCC2CCCC2)C3CCC(=C)C4CC(CC4C31)C5CCCCC5 601,601,601,601,601,601,601,601,601,601 1.0,0.0502284744502859,0.030246013274782484,0.029087653522321105,0.04609644395895083,0.047179082836142604,0.047672577085995364,0.01935792741520199,0.02386211790218347,0.0179966960199312 1.0,0.6201992902555041,0.5871391444057998,0.5338337577344228,0.5306596518872904,0.4099749361531601 InChI=1S/C27H45NO/c1-17-5-10-25(28-16-17)18(2)22-8-9-23-21-7-6-19-15-20(29)11-13-26(19,3)24(21)12-14-27(22,23)4/h6,17-18,20-25,28-29H,5,7-16H2,1-4H3,InChI=1S/C27H45NO/c1-18(2)7-6-8-19(3)22-11-12-23-21-10-9-20-17-25(29)28-16-15-26(20,4)24(21)13-14-27(22,23)5/h17-19,21-24H,6-16H2,1-5H3,(H,28,29),InChI=1S/C27H45NO/c1-17-5-10-25(28-16-17)18(2)22-8-9-23-21-7-6-19-15-20(29)11-13-26(19,3)24(21)12-14-27(22,23)4/h17-24,29H,5-16H2,1-4H3,InChI=1S/C27H45NO/c1-16-5-8-23-17(2)25-24(28(23)15-16)14-22-20-7-6-18-13-19(29)9-11-26(18,3)21(20)10-12-27(22,25)4/h16-25,29H,5-15H2,1-4H3,InChI=1S/C27H45NO/c1-17-10-14-27(28-16-17)18(2)24-23(29-27)15-22-20-9-8-19-7-5-6-12-25(19,3)21(20)11-13-26(22,24)4/h17-24,28H,5-16H2,1-4H3,InChI=1S/C27H45NO/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28-29)13-15-26(20,4)25(22)14-16-27(23,24)5/h17-19,22-25,29H,6-16H2,1-5H3 399.35011506,399.35011506000006,399.35011506,399.35011506,399.35011506000006,399.35011506 CNP0236404,CNP0027969,CNP0224184,CNP0231101,CNP0085483,CNP0192032 C27H45NO,C27H45NO,C27H45NO,C27H45NO,C27H45NO,C27H45NO nan,nan,nan,nan,nan,nan OC1CC2=CCC3C(CCC4(C)C(CCC34)C(C)C5NCC(C)CC5)C2(C)CC1,O=C1C=C2CCC3C(CCC4(C)C(CCC34)C(C)CCCC(C)C)C2(C)CCN1,OC1CCC2(C)C(CCC3C4CCC(C(C5=NCC(C)CC5)C)C4(C)CCC32)C1,OC1CCC2(C)C(CCC3C2CCC4(C)C3CC5N6CC(C)CCC6C(C)C54)C1,O1C2CC3C4CCC5CCCCC5(C)C4CCC3(C)C2C(C)C16NCC(C)CC6,ON=C1C=C2CCC3C(CCC4(C)C(CCC34)C(C)CCCC(C)C)C2(C)CC1 642,642,642,642,642,642 1.0,0.0225103845297704,0.020787143316278886,0.03128338500861119,0.0221712324400328,0.018561003427249593 1.0 InChI=1S/C22H26O6/c1-23-17-7-5-13(9-19(17)25-3)21-15-11-28-22(16(15)12-27-21)14-6-8-18(24-2)20(10-14)26-4/h5-10,15-16,21-22H,11-12H2,1-4H3/t15-,16-,21+,22+/m0/s1 CCMSLIB00004694940 nan COc1ccc([C@H]2OC[C@@H]3[C@@H](c4ccc(OC)c(OC)c4)OC[C@H]23)cc1OC 1071 1.0 1.0 InChI=1S/C39H77NO5/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-37(43)39(45)40-35(34-41)38(44)36(42)32-30-28-26-24-22-16-14-12-10-8-6-4-2/h24,26,35-38,41-44H,3-23,25,27-34H2,1-2H3,(H,40,45) 639.580174564 CNP0129163 C39H77NO5 nan O=C(NC(CO)C(O)C(O)CCCC=CCCCCCCCCC)C(O)CCCCCCCCCCCCCCCCCCC 1382 1.0 1.0 InChI=1S/C33H24O13/c1-14-27(37)28(38)29(39)33(41-14)44-20-9-4-16-6-11-24(36)45-30(16)26(20)25-19(34)8-3-17-12-22(32(40)46-31(17)25)42-18-7-2-15-5-10-23(35)43-21(15)13-18/h2-14,27-29,33-34,37-39H,1H3/t14-,27-,28+,29+,33-/m0/s1 CCMSLIB00004713069 Coumarins and derivatives C[C@@H]1O[C@@H](Oc2ccc3ccc(=O)oc3c2-c2c(O)ccc3cc(Oc4ccc5ccc(=O)oc5c4)c(=O)oc23)[C@H](O)[C@H](O)[C@H]1O 1407 1.0 1.0,0.957985624632869 InChI=1S/C25H49NO4/c1-4-5-6-7-8-9-10-11-12-13-15-18-24(30-3)19-16-14-17-20-25(28)26-23(21-27)22-29-2/h14,16,23-24,27H,4-13,15,17-22H2,1-3H3,(H,26,28),InChI=1S/C25H49NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(29)30-23(21-24(27)28)22-26(2,3)4/h23H,5-22H2,1-4H3 427.366159048,427.366159048 CNP0370931,CNP0149553 C25H49NO4,C25H49NO4 nan,nan O=C(NC(CO)COC)CCC=CCC(OC)CCCCCCCCCCCCC,O=C([O-])CC(OC(=O)CCCCCCCCCCCCCCCCC)C[N+](C)(C)C 1099,1099 1.0,0.9781422629254425 1.0,0.75119193226639 InChI=1S/C26H47N5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-25-29-22-19-24-31(25)23-18-17-21-30-26(27)28/h9-10H,2-6,11-24H2,1H3,(H4,27,28,30),InChI=1S/C28H48N2O/c1-18(2)16-26(31)29-21-12-14-27(4)20(17-21)8-9-22-24-11-10-23(19(3)30(6)7)28(24,5)15-13-25(22)27/h16,19-25H,8-15,17H2,1-7H3,(H,29,31)/p+1 429.383146504,429.38394060809 CNP0268583,CNP0104380 C26H47N5,C28H49N2O+ nan,nan N=C(N)NCCCCN1C(=NCCC1)CCCCCCCC=CC#CCCCCCC,O=C(C=C(C)C)NC1CCC2(C)C(CCC3C4CCC(C(C)[NH+](C)C)C4(C)CCC32)C1 1157,1157 1.0,0.8838444799349608 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374.20932406,374.20932406,374.20932406,374.20932406,374.210661452,374.20932406,374.20932406,374.211804324,374.211804324,374.20932406,374.206638692,374.201713816,374.206170328,374.206170328,374.20932406,374.2093240599999,374.20932406,374.211804324,374.20932406,374.20932406,374.20932406,374.20932406,374.20932406,374.20932406,374.20932406,374.20932406,374.20932406,374.20932406,374.20932406,374.2093240599999,374.20932406,374.20932406,374.20932406,374.20932406,374.20932406,374.20932406,374.20932406,374.20932406,374.20932406,374.20932406,374.2093240599999,374.20932406,374.20932406,374.21259842809,374.201713816,374.212465338,374.2053013,374.20932406,374.2093240599999,374.20932406,374.20932406,374.20932406,374.20932406,374.20932406,374.2093240599999,374.20932406,374.20932406,374.20932406,374.20932406,374.20932406,374.20932406,374.20932406,374.20932406,374.20932406,374.20932406,374.20932406,374.20932406,374.20932406,374.20932406,374.20932406,374.20932406,374.20932406,374.20932406,374.2093240599999,374.20932406,374.20932406,374.20932406,374.20932406,374.20932406,374.20932406,374.20932406,374.20932406,374.20932406,374.20932406,374.20932406,374.20932406,374.20932406,374.20932406,374.20932406,374.20932406,374.20932406,374.20932406,374.20932406,374.20932406,374.2093240599999,374.20932406,374.20932406,374.20932406,374.20932406,374.20932406,374.20932406,374.20932406,374.2093240599999,374.20932406,374.2093240599999,374.20932406,374.20932406,374.2093240599999,374.2093240599999,374.20932406,374.20932406,374.20932406,374.20932406,374.20932406,374.20932406,374.20932406,374.20932406,374.20932406,374.20932406,374.20932406,374.20932406,374.20932406,374.20932406,374.20932406,374.20932406,374.20932406,374.20932406,374.20932406,374.20932406,374.20932406,374.20932406,374.20932406,374.20932406,374.2093240599999,374.2093240599999,374.20932406,374.2093240599999,374.20932406,374.20932406,374.20932406,374.20932406,374.20932406,374.20932406,374.20932406,374.20932406,374.20932406,374.20932406,374.2093240599999,374.20932406,374.20932406,374.20932406,374.20932406,374.20932406,374.20932406,374.20932406,374.20932406,374.20932406,374.20932406,374.20932406,374.2093240599999,374.20932406,374.20932406,374.20932406,374.20932406,374.20932406,374.20932406,374.20932406,374.20932406,374.20932406,374.20932406,374.20932406,374.20932406,374.20932406,374.20932406,374.20932406,374.20932406,374.2093240599999,374.20932406,374.20932406,374.20932406,374.20932406,374.20932406,374.20932406,374.20932406,374.2093240599999,374.20932406,374.2093240599999,374.2093240599999,374.2093240599999,374.20932406,374.20932406,374.20932406,374.20932406,374.211804324,374.20932406,374.20932406,374.2093240599999,374.20932406,374.20932406,374.20932406,374.20932406,374.20932406,374.21145555609,374.20932406,374.20932406,374.20932406,374.2093240599999,374.20932406,374.20932406,374.20932406,374.20932406,374.20932406,374.20932406,374.20932406 CNP0081914,CNP0183572,CNP0111906,CNP0318187,CNP0250357,CNP0209665,CNP0352133,CNP0219397,CNP0373510,CNP0203657,CNP0260763,CNP0005610,CNP0017684,CNP0042694,CNP0001918,CNP0245475,CNP0306461,CNP0145211,CNP0336131,CNP0315830,CNP0433489,CNP0374220,CNP0435411,CNP0139125,CNP0136272,CNP0204681,CNP0299493,CNP0164714,CNP0179348,CNP0317077,CNP0075936,CNP0310465,CNP0320560,CNP0423854,CNP0300462,CNP0330072,CNP0418600,CNP0154904,CNP0075871,CNP0213873,CNP0371057,CNP0173186,CNP0260482,CNP0229097,CNP0024577,CNP0168509,CNP0108350,CNP0116085,CNP0078259,CNP0081731,CNP0127583,CNP0139737,CNP0158419,CNP0169074,CNP0181770,CNP0203963,CNP0207692,CNP0247557,CNP0258793,CNP0277072,CNP0285990,CNP0291367,CNP0326997,CNP0346375,CNP0318380,CNP0078261,CNP0081732,CNP0089056,CNP0126948,CNP0146076,CNP0151850,CNP0156092,CNP0168244,CNP0177116,CNP0187625,CNP0204790,CNP0232500,CNP0234517,CNP0248948,CNP0292197,CNP0294029,CNP0295367,CNP0301418,CNP0302675,CNP0319712,CNP0320120,CNP0354039,CNP0365539,CNP0392039,CNP0406430,CNP0429932,CNP0131434,CNP0152319,CNP0189399,CNP0312729,CNP0328883,CNP0074915,CNP0079172,CNP0087330,CNP0236595,CNP0256942,CNP0392167,CNP0109410,CNP0120452,CNP0130145,CNP0142836,CNP0149939,CNP0186594,CNP0192062,CNP0193842,CNP0200109,CNP0216862,CNP0225095,CNP0239522,CNP0245441,CNP0253314,CNP0255735,CNP0280165,CNP0319976,CNP0339719,CNP0365605,CNP0416172,CNP0130082,CNP0134131,CNP0152266,CNP0207119,CNP0218315,CNP0283083,CNP0347733,CNP0357524,CNP0377836,CNP0388473,CNP0196876,CNP0430323,CNP0258746,CNP0308538,CNP0341769,CNP0239251,CNP0278889,CNP0370797,CNP0140185,CNP0143378,CNP0144863,CNP0163817,CNP0164257,CNP0176683,CNP0205799,CNP0227515,CNP0232917,CNP0276901,CNP0281623,CNP0346413,CNP0426680,CNP0192742,CNP0205741,CNP0212061,CNP0259044,CNP0275588,CNP0295505,CNP0297321,CNP0081523,CNP0149338,CNP0165527,CNP0210417,CNP0216807,CNP0265587,CNP0295186,CNP0335684,CNP0114400,CNP0146716,CNP0206915,CNP0097881,CNP0137951,CNP0159088,CNP0168026,CNP0264773,CNP0271434,CNP0291488,CNP0399799,CNP0265307,CNP0291020,CNP0318829,CNP0279212,CNP0286895,CNP0021875,CNP0071737,CNP0160174,CNP0283255,CNP0312519,CNP0360960,CNP0417013,CNP0187143,CNP0232577,CNP0111055,CNP0271642,CNP0423859,CNP0289683,CNP0080278,CNP0140672,CNP0228540,CNP0268640,CNP0118717,CNP0028031,CNP0085783,CNP0117798,CNP0176615,CNP0182698,CNP0201010,CNP0213322,CNP0215209,CNP0231280,CNP0377457,CNP0424875,CNP0434509 C22H30O5,C22H30O5,C22H30O5,C22H30O5,C23H26N4O,C22H30O5,C22H30O5,C20H27FN4O2,C20H27FN4O2,C22H30O5,C18H26N6O3,C18H28F2N2O4,C18H34N2O2S2,C18H34N2O2S2,C22H30O5,C22H30O5,C22H30O5,C20H27FN4O2,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H29FNO3+,C18H28F2N2O4,C18H34O6Si,C17H30N2O7,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C20H27FN4O2,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C25H28NO2+,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5,C22H30O5 nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Benzene and substituted derivatives,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,Naphthopyrans,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Fatty Acyls,nan,nan,nan,nan,nan,Macrolides and analogues,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Macrolides and analogues,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Lactones,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Oxepanes,nan,nan,nan,nan,Prenol lipids,nan,Prenol lipids,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,Prenol lipids,Prenol lipids,nan,Dibenzylbutane lignans,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,Benzene and substituted derivatives,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan 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InChI=1S/C21H42N6O9/c22-4-3-12(28)18(32)27-11-5-15(26)21(6-13(11)29,35-19-10(25)2-1-9(7-23)33-19)36-20-17(31)16(30)14(8-24)34-20/h9-17,19-20,28-31H,1-8,22-26H2,(H,27,32),InChI=1S/C32H42O6/c1-19(24-12-11-21(3)29(36)38-24)9-8-10-20(2)28-23(34)17-26-30(5)16-14-27(35)32(7,18-37-22(4)33)25(30)13-15-31(26,28)6/h8-12,25-27,35H,13-18H2,1-7H3,InChI=1S/C32H42O6/c1-18(33)37-32(6,27-21-16-22(17-21)28(35)36-27)25-12-14-30(4)24-9-8-23-19(7-10-26(34)38-29(23,2)3)15-20(24)11-13-31(25,30)5/h7,10,15,21-23,25,27H,8-9,11-14,16-17H2,1-6H3,InChI=1S/C32H42O6/c1-16-7-9-21-14-18(3)24(33)12-8-17(2)23-11-10-22-26(19(4)13-20(5)27(22)34)31(23,6)28(35)25-29(36)32(21,15-16)38-30(25)37/h7-11,14,16,19-24,26-27,33-34,36H,12-13,15H2,1-6H3,InChI=1S/C32H42O6/c1-6-30-22(4)12-13-32(38-30)18-26-16-25(37-32)11-10-21(3)14-20(2)8-7-9-24(19-33)27-17-29(34)23(5)15-28(27)31(35)36-26/h7-10,15,17,19-20,22,25-26,30,34H,6,11-14,16,18H2,1-5H3,InChI=1S/C32H42O6/c1-16-7-9-21-14-18(3)24(33)12-8-17(2)23-11-10-22-26(19(4)13-20(5)27(22)34)31(23,6)28(35)25-29(36)32(21,15-16)38-30(25)37/h7-11,14,16,19-24,26-27,33-35H,12-13,15H2,1-6H3,InChI=1S/C32H42O6/c1-18-8-12-26(37-29(18)35)19(2)25-17-27(36-20(3)33)32(7)24-11-10-23-21(9-13-28(34)38-30(23,4)5)16-22(24)14-15-31(25,32)6/h8-9,13,16,19,23,25-27H,10-12,14-15,17H2,1-7H3,InChI=1S/C32H42O6/c1-18-8-12-26(37-29(18)35)19(2)23-14-15-31(6)25-11-10-24-21(9-13-28(34)38-30(24,4)5)16-22(25)17-27(32(23,31)7)36-20(3)33/h8-9,13,16,19,23-24,26-27H,10-12,14-15,17H2,1-7H3,InChI=1S/C32H42O6/c1-17(2)8-10-31-26(35)22(14-24(33)27(31)37-31)21-13-20(7)15-30(23(21)12-19(5)6)16-25(34)28-32(38-28,29(30)36)11-9-18(3)4/h8-9,12-13,24-28,33-35H,5,10-11,14-16H2,1-4,6-7H3,InChI=1S/C32H42O6/c1-6-27-21(4)12-13-32(38-27)17-25-16-24(37-32)11-10-20(3)14-19(2)8-7-9-23-18-35-30-28(23)26(31(34)36-25)15-22(5)29(30)33/h7-10,15,19,21,24-25,27,33H,6,11-14,16-18H2,1-5H3,InChI=1S/C32H42O6/c1-29(2)24-18-27(38-28(36)12-8-19-7-9-21(37-6)20(33)17-19)32(5)22-10-11-26(35)31(22,4)15-13-23(32)30(24,3)16-14-25(29)34/h7-10,12,17,23-24,26-27,33,35H,11,13-16,18H2,1-6H3,InChI=1S/C32H42O6/c1-29(2)24-18-27(38-28(36)12-8-19-7-9-21(37-6)20(33)17-19)32(5)22-10-11-26(35)31(22,4)15-13-23(32)30(24,3)16-14-25(29)34/h7-9,12,14,16-17,22-24,26-27,33,35H,10-11,13,15,18H2,1-6H3,InChI=1S/C30H41N3O5/c1-37-28-9-7-24(8-10-28)21-29(34)33-14-11-25(22-30(35)36)26(23-33)12-13-32(27-5-3-2-4-6-27)16-15-31-17-19-38-20-18-31/h2-10,25-26H,11-23H2,1H3,(H,35,36)/p-1,InChI=1S/C28H38N6O4/c1-17(2)14-24(35)34-13-12-22(33-28(38)31-19-8-4-3-5-9-19)25(34)27(37)32-23(26(29)36)15-18-16-30-21-11-7-6-10-20(18)21/h6-7,10-11,14,16,19,22-23,25,30H,3-5,8-9,12-13,15H2,1-2H3,(H2,29,36)(H,32,37)(H2,31,33,38),InChI=1S/C28H38N6O4/c1-17(2)12-25(35)34-16-20(32-28(38)31-19-8-4-3-5-9-19)14-24(34)27(37)33-23(26(29)36)13-18-15-30-22-11-7-6-10-21(18)22/h6-7,10-12,15,19-20,23-24,30H,3-5,8-9,13-14,16H2,1-2H3,(H2,29,36)(H,33,37)(H2,31,32,38),InChI=1S/C32H42O6/c1-6-7-8-9-10-11-12-13-14-15-25(34)38-29-20(2)18-31-21(3)16-24-26(30(24,4)5)23(28(31)36)17-22(19-33)27(35)32(29,31)37/h8-15,17-18,21,23-24,26-27,29,33,35,37H,6-7,16,19H2,1-5H3,InChI=1S/C33H38N4O2/c1-8-30(3,4)32-18-24-27(39)37-25(26(38)36(24)28(32)34-22-16-12-10-14-20(22)32)19-33(31(5,6)9-2)21-15-11-13-17-23(21)35(7)29(33)37/h8-17,24-25,28-29,34H,1-2,18-19H2,3-7H3,InChI=1S/C32H42O6/c1-18-17-32-23(24(18)36-21(33)14-13-19-11-9-8-10-12-19)25(34)30(6)16-15-20-22(28(20,2)3)26(31(30,7)27(32)35)37-29(4,5)38-32/h8-14,18,20,22-26,34H,15-17H2,1-7H3,InChI=1S/C32H42O6/c1-8-10-16-36-24-18-26-29(30(33)22(24)14-12-20(3)4)31(34)28-23(15-13-21(5)6)32(35-7)27(19-25(28)38-26)37-17-11-9-2/h12-13,18-19,33H,8-11,14-17H2,1-7H3,InChI=1S/C32H42O6/c1-8-24(34)38-27-26-18(4)21(33)14-15-30(26,5)23-13-12-20-25-19(11-9-10-17(2)3)29(36)37-22(25)16-31(20,6)32(23,7)28(27)35/h10,14-15,18,20,22-23,26-27H,8-9,11-13,16H2,1-7H3,InChI=1S/C29H46O6S/c1-6-7-20(30)16-19(2)21-10-12-27(5)23-9-8-22-25(3,18-35-36(32,33)34)24(31)11-13-28(22)17-29(23,28)15-14-26(21,27)4/h6-7,19,21-24,31H,8-18H2,1-5H3,(H,32,33,34) 522.301326924,522.2981390639999,522.2981390639999,522.298139064,522.2981390639999,522.298139064,522.298139064,522.2981390639999,522.2981390639999,522.298139064,522.2981390639999,522.2981390639999,522.2973449599101,522.295453696,522.295453696,522.298139064,522.299476456,522.298139064,522.298139064,522.2981390639999,522.3015101919999 CNP0217191,CNP0429055,CNP0242207,CNP0429650,CNP0293689,CNP0073169,CNP0156852,CNP0184234,CNP0309635,CNP0416779,CNP0427298,CNP0425985,CNP0053863,CNP0262534,CNP0138512,CNP0132100,CNP0341078,CNP0120216,CNP0078224,CNP0359107,CNP0429217 C21H42N6O9,C32H42O6,C32H42O6,C32H42O6,C32H42O6,C32H42O6,C32H42O6,C32H42O6,C32H42O6,C32H42O6,C32H42O6,C32H42O6,C30H40N3O5-,C28H38N6O4,C28H38N6O4,C32H42O6,C33H38N4O2,C32H42O6,C32H42O6,C32H42O6,C29H46O6S nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Carboxylic acids and derivatives,Carboxylic acids and derivatives,nan,nan,nan,nan,nan,nan OC(=NC1CC(N)C(OC2OC(CN)C(O)C2O)(OC3OC(CN)CCC3N)CC1O)C(O)CCN,O=C1OC(=CC=C1C)C(=CC=CC(=C2C(=O)CC3C2(C)CCC4C(C)(COC(=O)C)C(O)CCC34C)C)C,O=C1OC(C)(C)C2C(C=C1)=CC3=C(CC2)C4(C)CCC(C(OC(=O)C)(C)C5OC(=O)C6CC5C6)C4(C)CC3,O=C1OC23C(O)=C1C(=O)C4(C)C(C=CC5C(O)C(C)CC(C)C54)C(=CCC(O)C(=CC3C=CC(C)C2)C)C,O=CC1=CC=CC(C)CC(=CCC2OC3(OC(CC)C(C)CC3)CC(OC(=O)C=4C=C(C(O)=CC14)C)C2)C,O=C1OC23C(=O)C1=C(O)C4(C)C(C=CC5C(O)C(C)CC(C)C54)C(=CCC(O)C(=CC3C=CC(C)C2)C)C,O=C1OC(C)(C)C2C(C=C1)=CC3=C(CC2)C4(C)C(OC(=O)C)CC(C(C)C5OC(=O)C(=CC5)C)C4(C)CC3,O=C1OC(C)(C)C2C(C=C1)=CC3=C(CC2)C4(C)CCC(C(C)C5OC(=O)C(=CC5)C)C4(C)C(OC(=O)C)C3,O=C1C2(OC2C(O)CC13C(=CC(=C)C)C(C=C(C)C3)=C4CC(O)C5OC5(CC=C(C)C)C4O)CC=C(C)C,O=C1OC2CC(OC3(OC(CC)C(C)CC3)C2)CC=C(C)CC(C=CC=C4C=5C(OC4)=C(O)C(=CC15)C)C,O=C(OC1CC2C(C(=O)CCC2(C)C3CCC4(C(=CCC4O)C13C)C)(C)C)C=CC5=CC=C(OC)C(O)=C5,O=C(OC1CC2C(C=CC(=O)C2(C)C)(C)C3CCC4(C)C(O)CCC4C13C)C=CC5=CC=C(OC)C(O)=C5,O=C([O-])CC1CCN(C(=O)CC2=CC=C(OC)C=C2)CC1CCN(C=3C=CC=CC3)CCN4CCOCC4,O=C(C=C(C)C)N1CCC(NC(=O)NC2CCCCC2)C1C(=O)NC(C(=O)N)CC3=CNC=4C=CC=CC43,O=C(C=C(C)C)N1CC(NC(=O)NC2CCCCC2)CC1C(=O)NC(C(=O)N)CC3=CNC=4C=CC=CC43,O=C(OC1C(=CC23C(=O)C(C=C(CO)C(O)C12O)C4C(CC3C)C4(C)C)C)C=CC=CC=CC=CCCC,O=C1N2C(C(=O)N3C1CC4(C=5C=CC=CC5N(C)C34)C(C=C)(C)C)CC6(C=7C=CC=CC7NC26)C(C=C)(C)C,O=C(OC1C(C)CC23OC(OC4C5C(CCC(C)(C(O)C12)C4(C3=O)C)C5(C)C)(C)C)C=CC=6C=CC=CC6,O=C1C2=C(OC=3C=C(OCCCC)C(OC)=C(C13)CC=C(C)C)C=C(OCCCC)C(=C2O)CC=C(C)C,O=C1OC2C(=C1CCC=C(C)C)C3CCC4C5(C=CC(=O)C(C)C5C(OC(=O)CC)C(=O)C4(C)C3(C)C2)C,O=C(C=CC)CC(C)C1CCC2(C)C3CCC4C(C)(COS(=O)(=O)O)C(O)CCC54CC35CCC12C 1217,1217,1217,1217,1217,1217,1217,1217,1217,1217,1217,1217,1217,1217,1217,1217,1217,1217,1217,1217,1217 1.0,0.02865439494898087,0.033304824078417825,0.03150374050709504,0.0284897602662256,0.030886154233797918,0.03157453228172465,0.03168415419175318,0.03118501239582031,0.026583669064912302,0.02674215437469214,0.02692190731961908,0.024612180608579715,0.023831156624168445,0.023751135546557268,0.02976600798416154,0.022911438264736086,0.025851916976667704,0.023235459626362993,0.02637487747029979,0.021909167583383595 1.0,0.9474686318343238,0.9471758857949164,0.8783864030201098,0.8762131054024015,0.8665033141724254,0.8433714659038811,0.8433714659038811,0.8365357126850586,0.732643925112479,0.681562739911968 InChI=1S/C34H46O7/c1-7-23(4)31-24(5)13-14-33(41-31)18-28-17-27(40-33)12-11-22(3)15-21(2)9-8-10-26(20-35)34(38)19-30(36)25(6)16-29(34)32(37)39-28/h7-11,16,20-21,24,27-29,31,38H,12-15,17-19H2,1-6H3,InChI=1S/C32H43N3O6/c1-3-4-5-6-7-10-26(37)32(40)27(38)12-11-21-16-25(31(39)28(17-21)41-2)30(22-13-15-35-29(33)19-22)23(20-36)18-24-9-8-14-34-24/h8-9,13-17,19,23,30,32,34,36,39-40H,3-7,10-12,18,20H2,1-2H3,(H2,33,35)/p+1,InChI=1S/C34H46O7/c1-18(16-35)19(2)29(39)30(41-23(6)37)21(4)28-26(40-22(5)36)15-32(8)27-10-9-24-20(3)25(38)11-12-33(24)17-34(27,33)14-13-31(28,32)7/h11-12,16,18,20-21,24,26-28,30H,2,9-10,13-15,17H2,1,3-8H3,InChI=1S/C34H46O7/c1-8-19(2)32-24(7)30(36)18-34(41-32)17-26-15-25(40-34)13-12-22(5)31(37)21(4)11-9-10-20(3)27-16-29(35)23(6)14-28(27)33(38)39-26/h9-12,14,16,19,21,24-26,31-32,35,37H,8,13,15,17-18H2,1-7H3,InChI=1S/C34H46O7/c1-7-22-23(36)17-32(6)30(41-26(38)15-21-13-11-10-12-14-21)28-31(5)19-40-25(31)16-24(37)34(28,18-35)29(39)20(4)27(22)33(32,8-2)9-3/h10-14,20,24-25,28,30,35,37H,7-9,15-19H2,1-6H3,InChI=1S/C34H46O7/c1-31(2)15-8-16-32(3)25(31)13-17-33(4)26(32)14-18-34(39,21-35)27(33)20-24(36)23-19-29(38)41-30(23)40-28(37)12-11-22-9-6-5-7-10-22/h5-7,9-12,19,24-27,30,35-36,39H,8,13-18,20-21H2,1-4H3,InChI=1S/C37H43NO4/c1-4-5-6-27(8-7-26(2)3)9-14-32(39)15-10-28-11-18-36(41)37(23-28)42-22-20-29-12-16-33(40)25-34(29)30-13-17-35-31(24-30)19-21-38-35/h9,11-14,16-19,21,23-27H,4-8,10,15,20,22H2,1-3H3,(H-,40,41)/p+1,InChI=1S/C37H43NO4/c1-3-4-6-9-27(2)10-7-5-8-11-32(39)16-12-28-13-19-36(41)37(24-28)42-23-21-29-14-17-33(40)26-34(29)30-15-18-35-31(25-30)20-22-38-35/h8,11,13-15,17-20,22,24-27H,3-7,9-10,12,16,21,23H2,1-2H3,(H-,40,41)/p+1,InChI=1S/C25H42N8O7/c1-15(2)20(34)24(38)32-18(9-5-13-28-32)22(36)30-16(7-3-11-26-30)21(35)31-17(8-4-12-27-31)23(37)33-19(25(39)40)10-6-14-29-33/h15-20,26-29,34H,3-14H2,1-2H3,(H,39,40),InChI=1S/C31H50O7S/c1-26(2)15-16-31(25(33)37-8)20(17-26)19-9-10-22-28(5)13-12-24(38-39(34,35)36)27(3,4)21(28)11-14-29(22,6)30(19,7)18-23(31)32/h9,20-24,32H,10-18H2,1-8H3,(H,34,35,36),InChI=1S/C35H42N4O3/c1-37-32(36)39-23-12-11-21-7-4-8-22(17-24-16-20-6-2-3-10-29(20)38-24)35(21)26-9-5-15-33(41)25(26)13-14-27(35)31-28(33)18-30(40)34(31,42)19-23/h2-3,5-6,8-10,16,21,23,25-28,30-31,38,40-42H,4,7,13-15,17-19H2,1H3,(H3,36,37,39) 566.3243538119999,566.3224625480899,566.324353812,566.324353812,566.3243538119999,566.324353812,566.3264853080899,566.3264853080899,566.3176456840001,566.3277249399999,566.325691204 CNP0162343,CNP0417722,CNP0079488,CNP0305313,CNP0081543,CNP0155363,CNP0008293,CNP0008579,CNP0435449,CNP0404979,CNP0422748 C34H46O7,C32H44N3O6+,C34H46O7,C34H46O7,C34H46O7,C34H46O7,C37H44NO4+,C37H44NO4+,C25H42N8O7,C31H50O7S,C35H42N4O3 nan,nan,nan,Macrolides and analogues,nan,nan,nan,nan,nan,nan,nan O=CC1=CC=CC(C)CC(=CCC2OC3(OC(C(=CC)C)C(C)CC3)CC(OC(=O)C4C=C(C(=O)CC14O)C)C2)C,O=C(CCC1=CC(OC)=C(O)C(=C1)C(C2=CC=[NH+]C(N)=C2)C(CO)CC3=CC=CN3)C(O)C(=O)CCCCCCC,O=CC(C(=C)C(=O)C(OC(=O)C)C(C)C1C(OC(=O)C)CC2(C)C3CCC4C(C(=O)C=CC54CC35CCC12C)C)C,O=C1OC2CC(OC3(OC(C(C(=O)C3)C)C(C)CC)C2)CC=C(C)C(O)C(C=CC=C(C=4C=C(O)C(=CC14)C)C)C,O=C(OC1C2C(C(=O)C(C3=C(C(=O)CC1(C)C3(CC)CC)CC)C)(CO)C(O)CC4OCC42C)CC=5C=CC=CC5,O=C(OC1OC(=O)C=C1C(O)CC2C(O)(CO)CCC3C4(C)CCCC(C)(C)C4CCC32C)C=CC=5C=CC=CC5,O=C(C=CC(CCCC)CCC(C)C)CCC1=CC=C(O)C(OCCC2=CC=C(O)C=C2C=3C=CC4=N[CH+]C=C4C3)=C1,O=C(C=CCCCC(C)CCCCC)CCC1=CC=C(O)C(OCCC2=CC=C(O)C=C2C=3C=CC4=N[CH+]C=C4C3)=C1,O=C(O)C1N(NCCC1)C(=O)C2N(NCCC2)C(=O)C3N(NCCC3)C(=O)C4N(NCCC4)C(=O)C(O)C(C)C,O=C(OC)C12CCC(C)(C)CC2C3=CCC4C5(C)CCC(OS(=O)(=O)O)C(C)(C)C5CCC4(C)C3(C)CC1O,N=C(NC)NC1C#CC2CCC=C(CC3=CC=4C=CC=CC4N3)C25C6C=CCC7(O)C6CCC5C8C7CC(O)C8(O)C1 1220,1220,1220,1220,1220,1220,1220,1220,1220,1220,1220 1.0,0.013391335251766855,0.013821963853773454,0.01352860893898495,0.013330151143609737,0.012975689562894412,0.012456037202348325,0.012450928201632351,0.011798792475446308,0.01178470005541507,0.011011125629905747 1.0,0.8961972716647627,0.8549950288972467,0.8540061300114253,0.8276393451127226,0.7445827069763971,0.7223189097243092,0.6697059540645467,0.6123336681937861,0.5992024967875537,0.5295910195724579 InChI=1S/C36H50O8/c1-4-5-6-9-25(16-24-10-11-29(38)33(17-24)41-3)31-20-28(42-23(2)37)21-32(44-31)26-18-30(39)35(40)34(19-26)43-27-12-15-36(22-27)13-7-8-14-36/h10-11,17-19,25,27-28,31-32,38-40H,4-9,12-16,20-22H2,1-3H3,InChI=1S/C36H50O8/c1-25-33(41-27(3)37)21-31(22-34(25)42-28(4)38)19-17-15-13-11-9-7-8-10-12-14-16-18-20-32-23-35(43-29(5)39)26(2)36(24-32)44-30(6)40/h21-24H,7-20H2,1-6H3,InChI=1S/C36H50O8/c1-20(2)13-24(6)33-25(7)30(37)18-35(44-33)17-27-16-26(43-35)12-11-22(4)14-21(3)9-8-10-31-36(40)28(34(39)42-27)15-23(5)32(38)29(36)19-41-31/h8-11,13,15,20-21,25-30,33,37,40H,12,14,16-19H2,1-7H3,InChI=1S/C34H47N3O7/c1-44-30-19-23(12-13-29(41)34(43)28(40)11-7-5-3-2-4-6-8-17-38)18-27(33(30)42)32(24-14-16-37-31(35)21-24)25(22-39)20-26-10-9-15-36-26/h9-10,14-16,18-19,21,25,32,34,36,38-39,42-43H,2-8,11-13,17,20,22H2,1H3,(H2,35,37)/p+1,InChI=1S/C36H50O8/c1-19(17-42-23(5)37)20(2)31(41)32(44-25(7)39)22(4)30-28(43-24(6)38)16-34(9)29-11-10-26-21(3)27(40)12-13-35(26)18-36(29,35)15-14-33(30,34)8/h12-13,19,21-22,26,28-30,32H,2,10-11,14-18H2,1,3-9H3,InChI=1S/C37H46N4O4/c38-37-22-26(12-16-41-37)27(20-29-5-2-15-39-29)14-18-45-36-19-24(7-11-34(36)43)6-9-30(42)23-35(44)28-4-1-3-25-8-10-33-31(13-17-40-33)32(25)21-28/h2,5,7,11-13,15-17,19,22,25,27-28,30,32,35,42-44H,1,3-4,6,8-10,14,18,20-21,23H2,(H2,38,41)/q-2,InChI=1S/C36H50O8/c1-32(2,41)16-15-30(39)35(5,42)29-14-18-36(43)24-19-26(37)25-20-27(38)28(21-33(25,3)23(24)13-17-34(29,36)4)44-31(40)12-11-22-9-7-6-8-10-22/h6-12,19,23,25,27-30,38-39,41-43H,13-18,20-21H2,1-5H3,InChI=1S/C36H50O8/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-34-42-29-27-30-33(22-37,41-30)31(39)35(40)26(20-24(4)28(35)38)36(27,44-34)25(5)21-32(29,43-34)23(2)3/h14-20,25-27,29-31,37,39-40H,2,6-13,21-22H2,1,3-5H3,InChI=1S/C38H46N2O5/c1-23(41)40-29-15-12-25-20-32(43-4)35(44-5)36(45-6)34(25)26-14-16-30(31(42)21-27(26)29)39-22-37(2)18-9-19-38(3)28-11-8-7-10-24(28)13-17-33(37)38/h7-8,10-11,14,16,20-21,29,33H,9,12-13,15,17-19,22H2,1-6H3,(H,39,42)(H,40,41),InChI=1S/C36H50O8/c1-32(2,44-31(41)12-11-22-9-7-6-8-10-22)16-15-30(40)35(5,42)29-14-18-36(43)24-19-26(37)25-20-27(38)28(39)21-33(25,3)23(24)13-17-34(29,36)4/h6-12,19,23,25,27-30,38-40,42-43H,13-18,20-21H2,1-5H3,InChI=1S/C31H50N2O10/c1-8-17(4)25(27(37)38)33-26(36)22(15-16(2)3)32-23(34)11-12-24(35)39-28-19(6)21-10-9-18(5)20-13-14-30(7)41-29(40-28)31(20,21)43-42-30/h16-22,25,28-29H,8-15H2,1-7H3,(H,32,34)(H,33,36)(H,37,38) 610.35056856,610.3505685599999,610.3505685599999,610.3486772960899,610.35056856,610.3530031118199,610.35056856,610.35056856,610.340672572,610.35056856,610.3465458 CNP0355495,CNP0264417,CNP0133221,CNP0099134,CNP0218626,CNP0404324,CNP0186684,CNP0194545,CNP0251868,CNP0270537,CNP0259846 C36H50O8,C36H50O8,C36H50O8,C34H48N3O7+,C36H50O8,C37H46N4O4-2,C36H50O8,C36H50O8,C38H46N2O5,C36H50O8,C31H50N2O10 nan,nan,nan,nan,nan,nan,nan,nan,nan,Steroids and steroid derivatives,nan O=C(OC1CC(OC(C1)C(CC2=CC=C(O)C(OC)=C2)CCCCC)C3=CC(O)=C(O)C(OC4CCC5(CCCC5)C4)=C3)C,O=C(OC=1C=C(C=C(OC(=O)C)C1C)CCCCCCCCCCCCCCC2=CC(OC(=O)C)=C(C(OC(=O)C)=C2)C)C,O=C1OC2CC(OC3(OC(C(=CC(C)C)C)C(C)C(O)C3)C2)CC=C(C)CC(C=CC=C4OCC5C(=O)C(=CC1C45O)C)C,O=C(CCC1=CC(OC)=C(O)C(=C1)C(C2=CC=[NH+]C(N)=C2)C(CO)CC3=CC=CN3)C(O)C(=O)CCCCCCCCCO,O=C(OCC(C(=C)C(=O)C(OC(=O)C)C(C)C1C(OC(=O)C)CC2(C)C3CCC4C(C(=O)C=CC54CC35CCC12C)C)C)C,OC1=CC=C(C=C1OCCC(C=2C=CN=C(N)C2)CC=3N=C[CH-]C3)CCC(O)CC(O)C4CCCC5CCC=6N=C[CH-]C6C5C4,O=C(OC1CC2(C)C3C(=CC(=O)C2CC1O)C4(O)CCC(C(O)(C)C(O)CCC(O)(C)C)C4(C)CC3)C=CC=5C=CC=CC5,O=C1C(=CC2C1(O)C(O)C3(OC3C4C5OC6(OC5(C(=C)C)CC(C)C24O6)C=CC=CC=CCCCCCCCCC)CO)C,O=C1C=C2C(=CC=C1NCC3(C)CCCC4(C=5C=CC=CC5CCC43)C)C6=C(OC)C(OC)=C(OC)C=C6CCC2NC(=O)C,O=C(OC(C)(C)CCC(O)C(O)(C)C1CCC2(O)C3=CC(=O)C4CC(O)C(O)CC4(C)C3CCC12C)C=CC=5C=CC=CC5,O=C(OC1OC2OC3(OOC24C(CC3)C(C)CCC4C1C)C)CCC(=O)NC(C(=O)NC(C(=O)O)C(C)CC)CC(C)C 1232,1232,1232,1232,1232,1232,1232,1232,1232,1232,1232 1.0,0.01109908077658315,0.01927730848716608,0.011089686898403306,0.012908711390898563,0.010265557818024289,0.011985981834817225,0.014669253374964428,0.009428418199128204,0.0112524195535029,0.009786329181534149 1.0,0.986801506420986,0.7053425476702494,0.6418642139517964,0.5956206058485742,0.5956206058485742,0.521435979430499,0.1604984407442836 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654.3826565359999,654.3826565359999,654.3767833080001,654.376783308,654.376783308,654.376783308,654.3778804678201,654.38142752 CNP0147239,CNP0073616,CNP0080998,CNP0351386,CNP0129768,CNP0420439,CNP0033270,CNP0083385 C31H58O14,C31H58O14,C38H54O9,C38H54O9,C38H54O9,C38H54O9,C38H54O9-2,C35H60O7P2 nan,nan,nan,nan,Steroids and steroid derivatives,nan,nan,Prenol lipids O=C(OCC(O)COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)CCCCCCCCCCCCCCC,O=C(O)C1OC(OCC(O)COCCCCCCCCCCCCCC(C)C)C(O)C(O)C1OC2OC(CO)C(O)C(O)C2O,O=C(OCC1=CC2C(=O)OC3CC(OC4(OC(C(C)C)C(C)CC4)C3)CC=C(C)CC(C=CC=C5COC(C1O)C52O)C)C=C(C)C,O=C1OC2CC(OC3(OC(C(=CC)C)C(C)CC3)C2)CC=C(C)C(OC(=O)C(C)C)C(C=CC=C4COC5C(O)C(=CC1C45O)C)C,O=C1C=C2C(C3(C)CC(O)C(O)C(C4=CC=C(O)C(O)=C4)C13)C5(CCCC5)CC6(C)C7C(OC(C(O)C(C)C(C)C)C7(O)C)CC26O,O=C1C=C2C(C3(C)CC(O)C(O)C(C=4C=C(O)C=C(O)C4)C13)C5(CCCC5)CC6(C)C7C(OC(C(O)C(C)C(C)C)C7(O)C)CC26O,O=C([O-])C1OC(OC2CCC3(C)C4CC=C5C67C=CCC(C)(CCC6(C(=O)[O-])CCC5(C)C4(C)CCC3C2(C)C)C7)C(O)C(O)C1O,O=P(O)(O)OP(=O)(O)OCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C 1238,1238,1238,1238,1238,1238,1238,1238 1.0,0.013499317941304979,0.01829835256652265,0.01808015846027681,0.011619704362236225,0.011563080639920094,0.012849020690704422,0.007219997857168695 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nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Dioxanes,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Steroids and steroid derivatives,nan,nan,nan,nan 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CNP0188057,CNP0001927,CNP0181055,CNP0297319,CNP0352733,CNP0142758,CNP0288883,CNP0071501,CNP0078172,CNP0414351,CNP0282624,CNP0295896,CNP0122270,CNP0340669,CNP0216730,CNP0199477,CNP0201264,CNP0391151,CNP0283288,CNP0092306,CNP0327739,CNP0223602,CNP0193360,CNP0104136,CNP0391784,CNP0393153,CNP0323283,CNP0396091,CNP0197129,CNP0149025,CNP0222608,CNP0299597,CNP0125193,CNP0259219,CNP0264393,CNP0426234,CNP0173450,CNP0117906,CNP0386780,CNP0322314,CNP0293129,CNP0056159,CNP0156102,CNP0264446,CNP0331932,CNP0151222,CNP0194235,CNP0332643,CNP0085858 C23H38O4,C23H38O4,C23H38O4,C23H38O4,C23H38O4,C23H38O4,C23H38O4,C23H38O4,C23H38O4,C23H38O4,C23H38O4,C23H38O4,C23H38O4,C23H38O4,C23H38O4,C23H38O4,C23H38O4,C23H38O4,C23H38O4,C23H38O4,C23H38O4,C23H38O4,C23H38O4,C23H38O4,C23H38O4,C19H34N6O2,C23H38O4,C23H38O4,C23H38O4,C23H38O4,C23H38O4,C23H38O4,C23H38O4,C23H38O4,C23H38O4,C23H38O4,C23H38O4,C23H38O4,C23H38O4,C23H38O4,C23H38O4,C23H38O4,C23H38O4,C23H38O4,C23H38O4,C23H38O4,C23H38O4,C23H38O4,C20H42O4S nan,nan,nan,nan,nan,nan,nan,nan,Dioxanes,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,Steroids and steroid derivatives,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan 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1.0,0.005669847779018664,0.005347932925590322,0.005361966240568178,0.005631732225253433,0.005471942981904688,0.005469715324988521,0.005332166429987512,0.0052464354425935285,0.005065413942884641,0.005357291692728834,0.0053471343585024585,0.005112896427603444,0.005154751260122352,0.005241303686724476,0.00507305482736777,0.004981559726895146,0.005082532676651515,0.004757311618477414,0.0047027454699943416,0.00497764707179962,0.005141190894997953,0.004827968386667832,0.004969208899343359,0.004959376591277317,0.0046280367813555864,0.005166191335835314,0.004858896820111475,0.0050295575689339855,0.004896110025034896,0.004715083226106841,0.004648015497955556,0.0045921345134246885,0.0045921345134246885,0.004613273949520765,0.004845716374103894,0.004633721632001403,0.004309141005020318,0.004349851530306547,0.0046311189843426,0.004576166955021581,0.004510824363393662,0.004450274995404979,0.004454384671991112,0.00448440293707935,0.004579556368427634,0.004154884720717157,0.004515195666215799,0.012454703904229918 1.0,1.0,0.9928954581860332,0.9823919554274504,0.94918023578444,0.9385206873962642,0.9087796060053224,0.8077527354982778,0.674441264954986 InChI=1S/C12H20N2O2/c1-5-9(4)11-7-13-10(6-8(2)3)12(15)14(11)16/h7-9,16H,5-6H2,1-4H3,InChI=1S/C12H20N2O2/c1-8(2)5-10-7-13-11(6-9(3)4)12(15)14(10)16/h7-9,16H,5-6H2,1-4H3,InChI=1S/C12H20N2O2/c1-8(2)5-10-11(15)14-9(7-13-10)6-12(3,4)16/h7-8,16H,5-6H2,1-4H3,(H,14,15),InChI=1S/C12H20N2O2/c1-7(2)5-9-6-13-10(12(16)14-9)11(15)8(3)4/h6-8,11,15H,5H2,1-4H3,(H,14,16),InChI=1S/C12H20N2O2/c1-3-5-6-13-7-8-14(11-13)9-10-16-12(15)4-2/h4,7-8H,2-3,5-6,9-11H2,1H3,InChI=1S/C12H20N2O2/c1-3-8(2)10-12(16)14-7-5-4-6-9(14)11(15)13-10/h8-10H,3-7H2,1-2H3,(H,13,15),InChI=1S/C12H20N2O2/c1-8(2)5-6-9-12(16)14-7-3-4-10(14)11(15)13-9/h8-10H,3-7H2,1-2H3,(H,13,15),InChI=1S/C12H20N2O2/c1-8(2)5-10-7-13-11(6-9(3)4)12(15)14(10)16/h7-9,15H,5-6H2,1-4H3,InChI=1S/C12H20N2O2/c1-12(2)8(5-11(12)13)4-9-6-10(7-15-3)16-14-9/h6,8,11H,4-5,7,13H2,1-3H3 224.15247788,224.15247788,224.15247788,224.15247788,224.15247788,224.15247788,224.15247788,224.15247788,224.15247788 CNP0168796,CNP0305836,CNP0351682,CNP0429564,CNP0345092,CNP0260790,CNP0272986,CNP0339961,CNP0005425 C12H20N2O2,C12H20N2O2,C12H20N2O2,C12H20N2O2,C12H20N2O2,C12H20N2O2,C12H20N2O2,C12H20N2O2,C12H20N2O2 nan,nan,nan,nan,nan,nan,nan,nan,nan O=C1C(=NC=C(N1O)C(C)CC)CC(C)C,O=C1C(=NC=C(N1O)CC(C)C)CC(C)C,O=C1NC(=CN=C1CC(C)C)CC(O)(C)C,O=C1NC(=CN=C1C(O)C(C)C)CC(C)C,O=C(OCCN1C=CN(C1)CCCC)C=C,O=C1NC(C(=O)N2CCCCC12)C(C)CC,O=C1NC(C(=O)N2CCCC12)CCC(C)C,O=N1=C(O)C(=NC=C1CC(C)C)CC(C)C,N=1OC(=CC1CC2CC(N)C2(C)C)COC 545,545,545,545,545,545,545,545,545 1.0,0.009663349283707023,0.01003438917243908,0.013665408850340092,0.006540094073563406,0.006585546298927889,0.006489622135158744,0.006748079405843571,0.005655519835713782 1.0,0.9992108212425254,0.9377327158413142,0.9302947822625928,0.921406417871231,0.8825965638432909,0.8724518325198027,0.8533103552067198,0.8290193671838593,0.7852770714594884,0.7598904839754534,0.7595761035333276,0.7469044092395447,0.7287414097390806,0.7196302840431071,0.7154551593853421,0.7049531795030619,0.6717602124199754,0.6304706900918107,0.629424501335489,0.6117096545093222,0.6022214233483671,0.5937532295032777,0.5934011373321089,0.5875829154909542,0.5871793905904588,0.5761887427805429,0.5690635349749492,0.5625078706062251,0.5621297536532274,0.546495118713101,0.5361283778537778,0.5283940744835198,0.526069441076443,0.5223428985878045,0.5051640801814394,0.3220006841613291,0.3086806820399719,0.305161391282728,0.3005216517438211,0.2838957500890439,0.2756420397167213,0.2074634304018417,0.1380395593425964 InChI=1S/C15H18N2O2/c18-14-11-16(10-8-12-5-2-1-3-6-12)15(19)13-7-4-9-17(13)14/h1-3,5-6,13H,4,7-11H2,InChI=1S/C15H18N2O2/c1-11-4-6-12(7-5-11)9-16-10-14(18)17-8-2-3-13(17)15(16)19/h4-7,13H,2-3,8-10H2,1H3,InChI=1S/C15H18N2O2/c1-10(2)15(19)16-7-11-6-12(9-16)13-4-3-5-14(18)17(13)8-11/h3-5,11-12H,1,6-9H2,2H3,InChI=1S/C15H18N2O2/c1-10(2)7-14-15(19)17-12(9-16-14)8-11-3-5-13(18)6-4-11/h3-6,9-10,18H,7-8H2,1-2H3,(H,17,19),InChI=1S/C15H18N2O2/c18-14-13-8-4-5-9-17(13)15(19)12(16-14)10-11-6-2-1-3-7-11/h1-3,6-7,12-13H,4-5,8-10H2,(H,16,18),InChI=1S/C15H18N2O2/c18-7-2-1-6-16-9-12-8-13(11-16)14-4-3-5-15(19)17(14)10-12/h3-5,12-13,18H,6-11H2,InChI=1S/C15H18N2O2/c1-11-2-3-13-12(9-15(18)19-14(13)8-11)10-17-6-4-16-5-7-17/h2-3,8-9,16H,4-7,10H2,1H3,InChI=1S/C15H18N2O2/c1-10(2)9-16-13-8-6-5-7-12(13)14(18)17(11(3)4)15(16)19/h5-8,11H,1,9H2,2-4H3,InChI=1S/C15H18N2O2/c1-10(2)8-16-14(18)13-9-17(3)15(19)12-7-5-4-6-11(12)13/h4-7,9-10H,8H2,1-3H3,(H,16,18),InChI=1S/C15H18N2O2/c1-4-5-12-9(2)16-14-7-6-11(17-10(3)18)8-13(14)15(12)19/h6-8H,4-5H2,1-3H3,(H,16,19)(H,17,18),InChI=1S/C15H18N2O2/c1-17-7-9(8-18)5-11-10-3-2-4-12(16)15(10)14(19)6-13(11)17/h2-5,11,13,18H,6-8,16H2,1H3,InChI=1S/C15H18N2O2/c1-2-19-15(18)14-8-13(9-16)11-17(14)10-12-6-4-3-5-7-12/h3-7,13-14H,2,8,10-11H2,1H3,InChI=1S/C15H18N2O2/c1-2-3-9-19-11-6-7-13-12(10-11)15(18)17-8-4-5-14(17)16-13/h6-7,10H,2-5,8-9H2,1H3,InChI=1S/C15H18N2O2/c1-10(2)7-14-17-9-13(19-14)8-11-3-5-12(6-4-11)15(16)18/h3-6,9-10H,7-8H2,1-2H3,(H2,16,18),InChI=1S/C15H18N2O2/c1-3-10-8-13-14(19-2)16-12-7-5-4-6-11(12)15(18)17(13)9-10/h3-7,13-14,16H,8-9H2,1-2H3,InChI=1S/C15H18N2O2/c1-3-10-7-11-8-16-14-12(15(18)17(11)9-10)5-4-6-13(14)19-2/h3-6,11,16H,7-9H2,1-2H3,InChI=1S/C15H18N2O2/c1-2-11-10-17-6-5-12(11)8-13(17)9-16-15(18)14-4-3-7-19-14/h1,3-4,7,11-13H,5-6,8-10H2,(H,16,18),InChI=1S/C15H18N2O2/c1-19-10-15(18)17(13-4-5-13)9-11-2-3-12-6-7-16-14(12)8-11/h2-3,6-8,13,16H,4-5,9-10H2,1H3,InChI=1S/C15H18N2O2/c18-15-9-13-8-14(19-11-17(13)10-16-15)7-6-12-4-2-1-3-5-12/h1-7,13-14H,8-11H2,(H,16,18),InChI=1S/C15H18N2O2/c1-3-15(18)17-7-6-14-12(9-17)11-8-10(19-2)4-5-13(11)16-14/h4-5,8,16H,3,6-7,9H2,1-2H3,InChI=1S/C15H18N2O2/c1-15(2,19)14(18)8-10-3-4-13-12(7-10)11(5-6-16)9-17-13/h3-4,7,9,14,17-19H,5,8H2,1-2H3,InChI=1S/C15H18N2O2/c1-3-19-15(18)17-7-6-14-12(9-17)11-8-10(2)4-5-13(11)16-14/h4-5,8,16H,3,6-7,9H2,1-2H3,InChI=1S/C14H23ClO2/c1-12(2)8-10-9(12)4-6-13(3,15)11-5-7-14(10,16)17-11/h9-11,16H,4-8H2,1-3H3,InChI=1S/C15H18N2O2/c1-3-10(2)13-15(19)16-12(14(18)17-13)9-11-7-5-4-6-8-11/h4-10,13H,3H2,1-2H3,(H,16,19)(H,17,18),InChI=1S/C15H18N2O2/c1-3-9-8-6-11-10(4-5-12(18)17-11)15(9,16)7-14(2)13(8)19-14/h3-5,8,13H,6-7,16H2,1-2H3,(H,17,18),InChI=1S/C15H18N2O2/c1-15(2)13-10(8-12(17-15)14(18)19-3)9-6-4-5-7-11(9)16-13/h4-7,12,16-17H,8H2,1-3H3,InChI=1S/C15H18N2O2/c1-3-19-15(18)13-8-11-10-6-4-5-7-12(10)17-14(11)9(2)16-13/h4-7,9,13,16-17H,3,8H2,1-2H3,InChI=1S/C15H18N2O2/c1-12(9-10-14-8-5-11-19-14)16-15(18)17-13-6-3-2-4-7-13/h2-8,11-12H,9-10H2,1H3,(H2,16,17,18),InChI=1S/C15H18N2O2/c18-14-10-17(5-6-19-11-14)9-12-7-13-3-1-2-4-15(13)16-8-12/h1-4,7-8,14,18H,5-6,9-11H2,InChI=1S/C15H18N2O2/c1-2-11-10-5-9(8-18)7-15(11,16)12-3-4-14(19)17-13(12)6-10/h2-5,10-11,18H,1,6-8,16H2,(H,17,19),InChI=1S/C15H18N2O2/c1-10(2)8-18-14-11(7-16)5-12-9-19-15(3,4)6-13(12)17-14/h5H,1,6,8-9H2,2-4H3,InChI=1S/C15H18N2O2/c1-8(2)13-14-10(7-12(17-13)15(18)19)9-5-3-4-6-11(9)16-14/h3-6,8,12-13,16-17H,7H2,1-2H3,(H,18,19),InChI=1S/C15H18N2O2/c1-9-6-10-7-13-12(2-3-14(19)17-13)15(16,8-9)11(10)4-5-18/h2-4,6,10,18H,5,7-8,16H2,1H3,(H,17,19),InChI=1S/C15H18N2O2/c1-5-6-18-14-12(8-16)11-7-15(3,4)19-9-13(11)10(2)17-14/h5H,1,6-7,9H2,2-4H3,InChI=1S/C15H18N2O2/c18-15-13-7-11(9-17(13)8-10-5-6-10)19-14-4-2-1-3-12(14)16-15/h1-4,10-11,13H,5-9H2,(H,16,18),InChI=1S/C15H18N2O2/c1-3-10-9-6-8(2)7-15(10,16)11-4-5-12(18)17-13(11)14(9)19/h3-6,9,14,19H,7,16H2,1-2H3,(H,17,18),InChI=1S/C15H18N2O2/c1-15(2,3)19-14(18)17-16-13-9-8-11-6-4-5-7-12(11)10-13/h4-10,16H,1-3H3,(H,17,18),InChI=1S/C15H18N2O2/c1-3-4-15(18)16-8-7-11-10-17-14-9-12(19-2)5-6-13(11)14/h3-6,9-10,17H,7-8H2,1-2H3,(H,16,18),InChI=1S/C15H18N2O2/c1-9(18)16-14-5-3-4-11-12-8-10(19-2)6-7-13(12)17-15(11)14/h6-8,14,17H,3-5H2,1-2H3,(H,16,18),InChI=1S/C15H18N2O2/c1-19-12-4-5-14-13(8-12)11(9-17-14)6-7-16-15(18)10-2-3-10/h4-5,8-10,17H,2-3,6-7H2,1H3,(H,16,18),InChI=1S/C15H18N2O2/c1-19-9-14(18)16-13-8-4-6-11-10-5-2-3-7-12(10)17-15(11)13/h2-3,5,7,13,17H,4,6,8-9H2,1H3,(H,16,18),InChI=1S/C15H18N2O2/c18-8-7-16-15(19)10-5-6-14-12(9-10)11-3-1-2-4-13(11)17-14/h5-6,9,17-18H,1-4,7-8H2,(H,16,19),InChI=1S/C15H18N2O2/c1-18-14-8-12(16)5-3-10(14)7-11-4-6-13(17)9-15(11)19-2/h3-6,8-9H,7,16-17H2,1-2H3,InChI=1S/C20H18/c1-4-10-17(11-5-1)16-20(18-12-6-2-7-13-18)19-14-8-3-9-15-19/h1-15,20H,16H2 258.136827816,258.136827816,258.136827816,258.136827816,258.136827816,258.136827816,258.136827816,258.136827816,258.136827816,258.136827816,258.136827816,258.136827816,258.136827816,258.136827816,258.136827816,258.136827816,258.136827816,258.136827816,258.136827816,258.136827816,258.136827816,258.136827816,258.138657656,258.136827816,258.136827816,258.136827816,258.136827816,258.136827816,258.136827816,258.136827816,258.136827816,258.136827816,258.136827816,258.136827816,258.136827816,258.136827816,258.136827816,258.136827816,258.136827816,258.136827816,258.136827816,258.136827816,258.136827816,258.140850576 CNP0369579,CNP0346886,CNP0369291,CNP0209042,CNP0353002,CNP0367538,CNP0194016,CNP0123952,CNP0233271,CNP0361761,CNP0304426,CNP0017766,CNP0394100,CNP0177330,CNP0110286,CNP0340520,CNP0013179,CNP0124157,CNP0119184,CNP0395229,CNP0073581,CNP0009832,CNP0104021,CNP0121139,CNP0247430,CNP0373609,CNP0340719,CNP0142164,CNP0010839,CNP0325461,CNP0396477,CNP0367426,CNP0370923,CNP0394413,CNP0196921,CNP0218316,CNP0067289,CNP0385842,CNP0405326,CNP0251398,CNP0331570,CNP0157706,CNP0052086,CNP0049190 C15H18N2O2,C15H18N2O2,C15H18N2O2,C15H18N2O2,C15H18N2O2,C15H18N2O2,C15H18N2O2,C15H18N2O2,C15H18N2O2,C15H18N2O2,C15H18N2O2,C15H18N2O2,C15H18N2O2,C15H18N2O2,C15H18N2O2,C15H18N2O2,C15H18N2O2,C15H18N2O2,C15H18N2O2,C15H18N2O2,C15H18N2O2,C15H18N2O2,C14H23ClO2,C15H18N2O2,C15H18N2O2,C15H18N2O2,C15H18N2O2,C15H18N2O2,C15H18N2O2,C15H18N2O2,C15H18N2O2,C15H18N2O2,C15H18N2O2,C15H18N2O2,C15H18N2O2,C15H18N2O2,C15H18N2O2,C15H18N2O2,C15H18N2O2,C15H18N2O2,C15H18N2O2,C15H18N2O2,C15H18N2O2,C20H18 Carboxylic acids and derivatives,nan,Lupin alkaloids,nan,nan,Lupin alkaloids,nan,Diazanaphthalenes,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Carboxylic acids and derivatives,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Carboxylic acids and derivatives,Quinolines and derivatives,nan,nan,nan,nan,nan,nan,nan,nan O=C1N2CCCC2C(=O)N(C1)CCC=3C=CC=CC3,O=C1N2CCCC2C(=O)N(CC3=CC=C(C=C3)C)C1,O=C1C=CC=C2N1CC3CN(C(=O)C(=C)C)CC2C3,O=C1NC(=CN=C1CC(C)C)CC2=CC=C(O)C=C2,O=C1NC(C(=O)N2CCCCC12)CC=3C=CC=CC3,O=C1C=CC=C2N1CC3CN(CC#CCO)CC2C3,O=C1OC=2C=C(C=CC2C(=C1)CN3CCNCC3)C,O=C1C=2C=CC=CC2N(C(=O)N1C(C)C)CC(=C)C,O=C(NCC(C)C)C1=CN(C(=O)C=2C=CC=CC21)C,O=C(NC=1C=CC=2N=C(C(=C(O)C2C1)CCC)C)C,O=C1C=2C(N)=CC=CC2C3C=C(CO)CN(C)C3C1,N#CC1CN(CC=2C=CC=CC2)C(C(=O)OCC)C1,O=C1C=2C=C(OCCCC)C=CC2N=C3N1CCC3,O=C(N)C1=CC=C(C=C1)CC=2OC(=NC2)CC(C)C,O=C1C=2C=CC=CC2NC(OC)C3N1CC(=CC)C3,O=C1C=2C=CC=C(OC)C2NCC3N1CC(=CC)C3,O=C(NCC1N2CCC(C1)C(C#C)C2)C=3OC=CC3,O=C(N(CC=1C=CC=2C=CNC2C1)C3CC3)COC,OC1=NCN2COC(C=CC=3C=CC=CC3)CC2C1,O=C(N1CC=2C=3C=C(OC)C=CC3NC2CC1)CC,N#CCC1=CNC=2C=CC(=CC21)CC(O)C(O)(C)C,O=C(OCC)N1CC=2C=3C=C(C=CC3NC2CC1)C,ClC1(C)CCC2C(CC2(C)C)C3(O)OC1CC3,O=C1NC(C(=O)NC1=CC=2C=CC=CC2)C(C)CC,O=C1C=CC2=C(N1)CC3C(=CC)C2(N)CC4(OC34)C,O=C(OC)C1NC(C=2NC=3C=CC=CC3C2C1)(C)C,O=C(OCC)C1NC(C=2NC=3C=CC=CC3C2C1)C,O=C(NC=1C=CC=CC1)NC(C)CCC=2OC=CC2,OC1COCCN(CC2=CN=C3C=CC=CC3=C2)C1,OC=1N=C2C(=CC1)C3(N)CC(=CC(C2)C3C=C)CO,N#CC=1C=C2C(=NC1OCC(=C)C)CC(OC2)(C)C,O=C(O)C1NC(C=2NC=3C=CC=CC3C2C1)C(C)C,O=C1C=CC2=C(N1)CC3C=C(C)CC2(N)C3=CCO,N#CC1=C(N=C(C2=C1CC(OC2)(C)C)C)OCC=C,O=C1NC=2C=CC=CC2OC3CN(CC4CC4)C1C3,OC=1N=C2C(=CC1)C3(N)C(=CC)C(C=C(C)C3)C2O,O=C(OC(C)(C)C)NNC=1C=CC=2C=CC=CC2C1,O=C(C=CC)NCCC1=CNC=2C=C(OC)C=CC21,O=C(NC1C=2NC=3C=CC(OC)=CC3C2CCC1)C,O=C(NCCC1=CNC=2C=CC(OC)=CC21)C3CC3,O=C(NC1C=2NC=3C=CC=CC3C2CCC1)COC,O=C(NCCO)C=1C=CC=2NC3=C(C2C1)CCCC3,O(C1=CC(N)=CC=C1CC2=CC=C(N)C=C2OC)C,C=1C=CC(=CC1)CC(C=2C=CC=CC2)C=3C=CC=CC3 615,615,615,615,615,615,615,615,615,615,615,615,615,615,615,615,615,615,615,615,615,615,615,615,615,615,615,615,615,615,615,615,615,615,615,615,615,615,615,615,615,615,615,615 1.0,0.011587068806388082,0.01127777945569163,0.013863783759918447,0.011512081388924804,0.010913747650468097,0.010711778512804549,0.010587466958839298,0.010540731867757717,0.010374172416457701,0.010179923662280408,0.010186110331698146,0.010223795685130157,0.009983499523222996,0.010202242286410057,0.010029415580619228,0.009793701350342673,0.009711264983945905,0.009379208278216651,0.009550321946190375,0.009339260130618749,0.009353342580233534,0.009013132803251125,0.009206245174614852,0.009226742722932871,0.009499296938376835,0.009418755103321078,0.00899188290058938,0.009079563200046574,0.009130320081495485,0.008951433224890771,0.009222469315407171,0.008920980555032692,0.008803224066360905,0.008748612945197824,0.008781535691964833,0.007475274123811566,0.007629148185670346,0.00765432361908955,0.007588857751807289,0.007520549949828998,0.007447796082461259,0.006870262413019798,0.0064776820939104664 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244.121177752,244.121177752,244.121177752,244.121177752,244.121177752,244.121177752,244.121177752,244.121177752,244.121177752,244.121177752,244.121177752,244.121177752,244.121177752,244.121177752,244.121177752,244.121177752,244.121177752,244.121177752,244.121177752,244.121177752,244.121177752,244.121177752,244.121177752,244.121177752,244.121177752,244.121177752,244.121177752,244.121177752,244.121177752,244.121177752,244.121177752,244.121177752,244.121177752,244.121177752,244.12454888,244.121177752 CNP0080870,CNP0315518,CNP0369825,CNP0348280,CNP0184686,CNP0067280,CNP0231441,CNP0332623,CNP0378936,CNP0109819,CNP0124964,CNP0366142,CNP0349907,CNP0369566,CNP0054836,CNP0204222,CNP0151285,CNP0403082,CNP0353231,CNP0341153,CNP0364698,CNP0063831,CNP0320444,CNP0394689,CNP0108818,CNP0166361,CNP0397473,CNP0189944,CNP0369161,CNP0014162,CNP0395528,CNP0280975,CNP0043147,CNP0349325,CNP0076178,CNP0054448 C14H16N2O2,C14H16N2O2,C14H16N2O2,C14H16N2O2,C14H16N2O2,C14H16N2O2,C14H16N2O2,C14H16N2O2,C14H16N2O2,C14H16N2O2,C14H16N2O2,C14H16N2O2,C14H16N2O2,C14H16N2O2,C14H16N2O2,C14H16N2O2,C14H16N2O2,C14H16N2O2,C14H16N2O2,C14H16N2O2,C14H16N2O2,C14H16N2O2,C14H16N2O2,C14H16N2O2,C14H16N2O2,C14H16N2O2,C14H16N2O2,C14H16N2O2,C14H16N2O2,C14H16N2O2,C14H16N2O2,C14H16N2O2,C14H16N2O2,C14H16N2O2,C11H20N2O2S,C14H16N2O2 nan,nan,Carboxylic acids and derivatives,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Benzodioxanes,nan,nan 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571,571,571,571,571,571,571,571,571,571,571,571,571,571,571,571,571,571,571,571,571,571,571,571,571,571,571,571,571,571,571,571,571,571,571,571 1.0,0.006083934872982894,0.005340566742596445,0.0043132087528814445,0.004145693693615762,0.0039409317260754965,0.003954729541263398,0.003978225543321563,0.003940458616486306,0.004069416287964226,0.003984992075077437,0.003964887709745447,0.004055149492984586,0.003777832255874791,0.003744014746111254,0.003744790221680224,0.003982866980766897,0.0040146931238615536,0.0038019243081788777,0.0038869764550170426,0.003988567232092488,0.0036783192359358913,0.0037653327515241998,0.003676500218434292,0.003684862980284132,0.0036839031837773138,0.003598736193469592,0.0035670312173868898,0.0036428187729662313,0.0034931571730162925,0.00351393119637844,0.0032174248928591607,0.003048515135918091,0.0030468852800679103,0.002956361666108859,0.0027814721127029296 1.0,0.9983729390927232,0.9634894219854098,0.9633604233180698,0.9567501223534388,0.9233930084073916,0.9104072368390158,0.8812990821932943,0.8799374599064461,0.8714336691859004,0.8594233721641585,0.857040977472282,0.8203745728403193,0.814153185755295,0.8051315308987316,0.7949472274936266,0.7805218627559956,0.7773583733702037,0.772926842939435,0.7724788677821898,0.769860081122941,0.7590154563864362,0.758561787032517,0.725465808178427,0.7139711428397739,0.7124044111379024,0.7022003014654791,0.7007272039163881,0.6878484857218811,0.6748879828680495,0.6629755402032037,0.6602211612773089,0.6468158546947698,0.6259761612375666,0.6083647518687534,0.6015999209013063,0.5299261017783808,0.5139016773824623,0.4610065281100954,0.4027437054841115,0.3841216934901018,0.3740535102850953,0.3481267644536771 InChI=1S/C15H18N2O2/c1-10(2)7-14-15(19)17-12(9-16-14)8-11-3-5-13(18)6-4-11/h3-6,9-10,18H,7-8H2,1-2H3,(H,17,19),InChI=1S/C15H18N2O2/c18-14-11-16(10-8-12-5-2-1-3-6-12)15(19)13-7-4-9-17(13)14/h1-3,5-6,13H,4,7-11H2,InChI=1S/C15H18N2O2/c1-11-4-6-12(7-5-11)9-16-10-14(18)17-8-2-3-13(17)15(16)19/h4-7,13H,2-3,8-10H2,1H3,InChI=1S/C15H18N2O2/c1-11-2-3-13-12(9-15(18)19-14(13)8-11)10-17-6-4-16-5-7-17/h2-3,8-9,16H,4-7,10H2,1H3,InChI=1S/C15H18N2O2/c18-14-13-8-4-5-9-17(13)15(19)12(16-14)10-11-6-2-1-3-7-11/h1-3,6-7,12-13H,4-5,8-10H2,(H,16,18),InChI=1S/C15H18N2O2/c1-10(2)8-16-14(18)13-9-17(3)15(19)12-7-5-4-6-11(12)13/h4-7,9-10H,8H2,1-3H3,(H,16,18),InChI=1S/C15H18N2O2/c18-7-2-1-6-16-9-12-8-13(11-16)14-4-3-5-15(19)17(14)10-12/h3-5,12-13,18H,6-11H2,InChI=1S/C15H18N2O2/c1-2-19-15(18)14-8-13(9-16)11-17(14)10-12-6-4-3-5-7-12/h3-7,13-14H,2,8,10-11H2,1H3,InChI=1S/C15H18N2O2/c1-10(2)15(19)16-7-11-6-12(9-16)13-4-3-5-14(18)17(13)8-11/h3-5,11-12H,1,6-9H2,2H3,InChI=1S/C15H18N2O2/c1-4-5-12-9(2)16-14-7-6-11(17-10(3)18)8-13(14)15(12)19/h6-8H,4-5H2,1-3H3,(H,16,19)(H,17,18),InChI=1S/C15H18N2O2/c1-10(2)9-16-13-8-6-5-7-12(13)14(18)17(11(3)4)15(16)19/h5-8,11H,1,9H2,2-4H3,InChI=1S/C15H18N2O2/c1-17-7-9(8-18)5-11-10-3-2-4-12(16)15(10)14(19)6-13(11)17/h2-5,11,13,18H,6-8,16H2,1H3,InChI=1S/C15H18N2O2/c1-8(2)13-14-10(7-12(17-13)15(18)19)9-5-3-4-6-11(9)16-14/h3-6,8,12-13,16-17H,7H2,1-2H3,(H,18,19),InChI=1S/C15H18N2O2/c18-15-9-13-8-14(19-11-17(13)10-16-15)7-6-12-4-2-1-3-5-12/h1-7,13-14H,8-11H2,(H,16,18),InChI=1S/C15H18N2O2/c1-15(2)13-10(8-12(17-15)14(18)19-3)9-6-4-5-7-11(9)16-13/h4-7,12,16-17H,8H2,1-3H3,InChI=1S/C15H18N2O2/c1-19-10-15(18)17(13-4-5-13)9-11-2-3-12-6-7-16-14(12)8-11/h2-3,6-8,13,16H,4-5,9-10H2,1H3,InChI=1S/C15H18N2O2/c18-14-10-17(5-6-19-11-14)9-12-7-13-3-1-2-4-15(13)16-8-12/h1-4,7-8,14,18H,5-6,9-11H2,InChI=1S/C15H18N2O2/c1-15(2,19)14(18)8-10-3-4-13-12(7-10)11(5-6-16)9-17-13/h3-4,7,9,14,17-19H,5,8H2,1-2H3,InChI=1S/C15H18N2O2/c1-3-19-15(18)17-7-6-14-12(9-17)11-8-10(2)4-5-13(11)16-14/h4-5,8,16H,3,6-7,9H2,1-2H3,InChI=1S/C15H18N2O2/c1-3-10-8-13-14(19-2)16-12-7-5-4-6-11(12)15(18)17(13)9-10/h3-7,13-14,16H,8-9H2,1-2H3,InChI=1S/C15H18N2O2/c1-10(2)7-14-17-9-13(19-14)8-11-3-5-12(6-4-11)15(16)18/h3-6,9-10H,7-8H2,1-2H3,(H2,16,18),InChI=1S/C15H18N2O2/c1-3-10(2)13-15(19)16-12(14(18)17-13)9-11-7-5-4-6-8-11/h4-10,13H,3H2,1-2H3,(H,16,19)(H,17,18),InChI=1S/C15H18N2O2/c1-3-19-15(18)13-8-11-10-6-4-5-7-12(10)17-14(11)9(2)16-13/h4-7,9,13,16-17H,3,8H2,1-2H3,InChI=1S/C15H18N2O2/c1-3-10-7-11-8-16-14-12(15(18)17(11)9-10)5-4-6-13(14)19-2/h3-6,11,16H,7-9H2,1-2H3,InChI=1S/C15H18N2O2/c1-2-3-9-19-11-6-7-13-12(10-11)15(18)17-8-4-5-14(17)16-13/h6-7,10H,2-5,8-9H2,1H3,InChI=1S/C14H23ClO2/c1-12(2)8-10-9(12)4-6-13(3,15)11-5-7-14(10,16)17-11/h9-11,16H,4-8H2,1-3H3,InChI=1S/C15H18N2O2/c1-2-11-10-5-9(8-18)7-15(11,16)12-3-4-14(19)17-13(12)6-10/h2-5,10-11,18H,1,6-8,16H2,(H,17,19),InChI=1S/C15H18N2O2/c1-3-9-8-6-11-10(4-5-12(18)17-11)15(9,16)7-14(2)13(8)19-14/h3-5,8,13H,6-7,16H2,1-2H3,(H,17,18),InChI=1S/C15H18N2O2/c1-3-15(18)17-7-6-14-12(9-17)11-8-10(19-2)4-5-13(11)16-14/h4-5,8,16H,3,6-7,9H2,1-2H3,InChI=1S/C15H18N2O2/c1-12(9-10-14-8-5-11-19-14)16-15(18)17-13-6-3-2-4-7-13/h2-8,11-12H,9-10H2,1H3,(H2,16,17,18),InChI=1S/C15H18N2O2/c1-2-11-10-17-6-5-12(11)8-13(17)9-16-15(18)14-4-3-7-19-14/h1,3-4,7,11-13H,5-6,8-10H2,(H,16,18),InChI=1S/C15H18N2O2/c1-9-6-10-7-13-12(2-3-14(19)17-13)15(16,8-9)11(10)4-5-18/h2-4,6,10,18H,5,7-8,16H2,1H3,(H,17,19),InChI=1S/C15H18N2O2/c18-15-13-7-11(9-17(13)8-10-5-6-10)19-14-4-2-1-3-12(14)16-15/h1-4,10-11,13H,5-9H2,(H,16,18),InChI=1S/C15H18N2O2/c1-3-10-9-6-8(2)7-15(10,16)11-4-5-12(18)17-13(11)14(9)19/h3-6,9,14,19H,7,16H2,1-2H3,(H,17,18),InChI=1S/C15H18N2O2/c1-5-6-18-14-12(8-16)11-7-15(3,4)19-9-13(11)10(2)17-14/h5H,1,6-7,9H2,2-4H3,InChI=1S/C15H18N2O2/c1-10(2)8-18-14-11(7-16)5-12-9-19-15(3,4)6-13(12)17-14/h5H,1,6,8-9H2,2-4H3,InChI=1S/C15H18N2O2/c1-19-9-14(18)16-13-8-4-6-11-10-5-2-3-7-12(10)17-15(11)13/h2-3,5,7,13,17H,4,6,8-9H2,1H3,(H,16,18),InChI=1S/C15H18N2O2/c18-8-7-16-15(19)10-5-6-14-12(9-10)11-3-1-2-4-13(11)17-14/h5-6,9,17-18H,1-4,7-8H2,(H,16,19),InChI=1S/C15H18N2O2/c1-15(2,3)19-14(18)17-16-13-9-8-11-6-4-5-7-12(11)10-13/h4-10,16H,1-3H3,(H,17,18),InChI=1S/C15H18N2O2/c1-9(18)16-14-5-3-4-11-12-8-10(19-2)6-7-13(12)17-15(11)14/h6-8,14,17H,3-5H2,1-2H3,(H,16,18),InChI=1S/C15H18N2O2/c1-3-4-15(18)16-8-7-11-10-17-14-9-12(19-2)5-6-13(11)14/h3-6,9-10,17H,7-8H2,1-2H3,(H,16,18),InChI=1S/C15H18N2O2/c1-19-12-4-5-14-13(8-12)11(9-17-14)6-7-16-15(18)10-2-3-10/h4-5,8-10,17H,2-3,6-7H2,1H3,(H,16,18),InChI=1S/C15H18N2O2/c1-18-14-8-12(16)5-3-10(14)7-11-4-6-13(17)9-15(11)19-2/h3-6,8-9H,7,16-17H2,1-2H3 258.136827816,258.136827816,258.136827816,258.136827816,258.136827816,258.136827816,258.136827816,258.136827816,258.136827816,258.136827816,258.136827816,258.136827816,258.136827816,258.136827816,258.136827816,258.136827816,258.136827816,258.136827816,258.136827816,258.136827816,258.136827816,258.136827816,258.136827816,258.136827816,258.136827816,258.138657656,258.136827816,258.136827816,258.136827816,258.136827816,258.136827816,258.136827816,258.136827816,258.136827816,258.136827816,258.136827816,258.136827816,258.136827816,258.136827816,258.136827816,258.136827816,258.136827816,258.136827816 CNP0209042,CNP0369579,CNP0346886,CNP0194016,CNP0353002,CNP0233271,CNP0367538,CNP0017766,CNP0369291,CNP0361761,CNP0123952,CNP0304426,CNP0367426,CNP0119184,CNP0373609,CNP0124157,CNP0010839,CNP0073581,CNP0009832,CNP0110286,CNP0177330,CNP0121139,CNP0340719,CNP0340520,CNP0394100,CNP0104021,CNP0325461,CNP0247430,CNP0395229,CNP0142164,CNP0013179,CNP0370923,CNP0196921,CNP0218316,CNP0394413,CNP0396477,CNP0331570,CNP0157706,CNP0067289,CNP0405326,CNP0385842,CNP0251398,CNP0052086 C15H18N2O2,C15H18N2O2,C15H18N2O2,C15H18N2O2,C15H18N2O2,C15H18N2O2,C15H18N2O2,C15H18N2O2,C15H18N2O2,C15H18N2O2,C15H18N2O2,C15H18N2O2,C15H18N2O2,C15H18N2O2,C15H18N2O2,C15H18N2O2,C15H18N2O2,C15H18N2O2,C15H18N2O2,C15H18N2O2,C15H18N2O2,C15H18N2O2,C15H18N2O2,C15H18N2O2,C15H18N2O2,C14H23ClO2,C15H18N2O2,C15H18N2O2,C15H18N2O2,C15H18N2O2,C15H18N2O2,C15H18N2O2,C15H18N2O2,C15H18N2O2,C15H18N2O2,C15H18N2O2,C15H18N2O2,C15H18N2O2,C15H18N2O2,C15H18N2O2,C15H18N2O2,C15H18N2O2,C15H18N2O2 nan,Carboxylic acids and derivatives,nan,nan,nan,nan,Lupin alkaloids,nan,Lupin alkaloids,nan,Diazanaphthalenes,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Carboxylic acids and derivatives,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Carboxylic acids and derivatives,Quinolines and derivatives,nan,nan,nan,nan,nan,nan,nan,nan,nan O=C1NC(=CN=C1CC(C)C)CC2=CC=C(O)C=C2,O=C1N2CCCC2C(=O)N(C1)CCC=3C=CC=CC3,O=C1N2CCCC2C(=O)N(CC3=CC=C(C=C3)C)C1,O=C1OC=2C=C(C=CC2C(=C1)CN3CCNCC3)C,O=C1NC(C(=O)N2CCCCC12)CC=3C=CC=CC3,O=C(NCC(C)C)C1=CN(C(=O)C=2C=CC=CC21)C,O=C1C=CC=C2N1CC3CN(CC#CCO)CC2C3,N#CC1CN(CC=2C=CC=CC2)C(C(=O)OCC)C1,O=C1C=CC=C2N1CC3CN(C(=O)C(=C)C)CC2C3,O=C(NC=1C=CC=2N=C(C(=C(O)C2C1)CCC)C)C,O=C1C=2C=CC=CC2N(C(=O)N1C(C)C)CC(=C)C,O=C1C=2C(N)=CC=CC2C3C=C(CO)CN(C)C3C1,O=C(O)C1NC(C=2NC=3C=CC=CC3C2C1)C(C)C,OC1=NCN2COC(C=CC=3C=CC=CC3)CC2C1,O=C(OC)C1NC(C=2NC=3C=CC=CC3C2C1)(C)C,O=C(N(CC=1C=CC=2C=CNC2C1)C3CC3)COC,OC1COCCN(CC2=CN=C3C=CC=CC3=C2)C1,N#CCC1=CNC=2C=CC(=CC21)CC(O)C(O)(C)C,O=C(OCC)N1CC=2C=3C=C(C=CC3NC2CC1)C,O=C1C=2C=CC=CC2NC(OC)C3N1CC(=CC)C3,O=C(N)C1=CC=C(C=C1)CC=2OC(=NC2)CC(C)C,O=C1NC(C(=O)NC1=CC=2C=CC=CC2)C(C)CC,O=C(OCC)C1NC(C=2NC=3C=CC=CC3C2C1)C,O=C1C=2C=CC=C(OC)C2NCC3N1CC(=CC)C3,O=C1C=2C=C(OCCCC)C=CC2N=C3N1CCC3,ClC1(C)CCC2C(CC2(C)C)C3(O)OC1CC3,OC=1N=C2C(=CC1)C3(N)CC(=CC(C2)C3C=C)CO,O=C1C=CC2=C(N1)CC3C(=CC)C2(N)CC4(OC34)C,O=C(N1CC=2C=3C=C(OC)C=CC3NC2CC1)CC,O=C(NC=1C=CC=CC1)NC(C)CCC=2OC=CC2,O=C(NCC1N2CCC(C1)C(C#C)C2)C=3OC=CC3,O=C1C=CC2=C(N1)CC3C=C(C)CC2(N)C3=CCO,O=C1NC=2C=CC=CC2OC3CN(CC4CC4)C1C3,OC=1N=C2C(=CC1)C3(N)C(=CC)C(C=C(C)C3)C2O,N#CC1=C(N=C(C2=C1CC(OC2)(C)C)C)OCC=C,N#CC=1C=C2C(=NC1OCC(=C)C)CC(OC2)(C)C,O=C(NC1C=2NC=3C=CC=CC3C2CCC1)COC,O=C(NCCO)C=1C=CC=2NC3=C(C2C1)CCCC3,O=C(OC(C)(C)C)NNC=1C=CC=2C=CC=CC2C1,O=C(NC1C=2NC=3C=CC(OC)=CC3C2CCC1)C,O=C(C=CC)NCCC1=CNC=2C=C(OC)C=CC21,O=C(NCCC1=CNC=2C=CC(OC)=CC21)C3CC3,O(C1=CC(N)=CC=C1CC2=CC=C(N)C=C2OC)C 632,632,632,632,632,632,632,632,632,632,632,632,632,632,632,632,632,632,632,632,632,632,632,632,632,632,632,632,632,632,632,632,632,632,632,632,632,632,632,632,632,632,632 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272.15247788,272.15247788,272.15247788,272.15247788,272.15247788,272.15247788,272.15247788,272.15247788,272.15247788,272.15247788,272.15247788,272.15247788,272.15247788,272.15247788,272.15247788,272.15247788,272.15247788,272.15430772,272.15247788,272.15247788,272.15247788,272.15247788,272.15247788,272.15247788,272.15247788,272.15247788,272.15247788,272.15247788,272.15247788,272.15247788,272.15247788,272.15247788,272.15247788,272.15247788,272.15247788,272.15247788,272.155849008,272.15650064,272.149792512,272.15650064,272.15650064 CNP0007222,CNP0351805,CNP0399806,CNP0378428,CNP0004012,CNP0351574,CNP0015013,CNP0016761,CNP0198842,CNP0014359,CNP0177443,CNP0179403,CNP0169814,CNP0373681,CNP0313711,CNP0394202,CNP0005338,CNP0257461,CNP0009812,CNP0383071,CNP0428610,CNP0131192,CNP0282919,CNP0316982,CNP0348960,CNP0369319,CNP0112824,CNP0394473,CNP0366027,CNP0123223,CNP0010665,CNP0302499,CNP0061163,CNP0305889,CNP0372489,CNP0065376,CNP0060236,CNP0302134,CNP0074910,CNP0056910,CNP0059034 C16H20N2O2,C16H20N2O2,C16H20N2O2,C16H20N2O2,C16H20N2O2,C16H20N2O2,C16H20N2O2,C16H20N2O2,C16H20N2O2,C16H20N2O2,C16H20N2O2,C16H20N2O2,C16H20N2O2,C16H20N2O2,C16H20N2O2,C16H20N2O2,C16H20N2O2,C15H25ClO2,C16H20N2O2,C16H20N2O2,C16H20N2O2,C16H20N2O2,C16H20N2O2,C16H20N2O2,C16H20N2O2,C16H20N2O2,C16H20N2O2,C16H20N2O2,C16H20N2O2,C16H20N2O2,C16H20N2O2,C16H20N2O2,C16H20N2O2,C16H20N2O2,C16H20N2O2,C16H20N2O2,C13H24N2O2S,C21H20,C12H16N8,C21H20,C21H20 nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Carboxylic acids and derivatives,nan,nan,nan,nan,Diazanaphthalenes,Quinolines and derivatives,nan,nan,nan,nan,Indoles and derivatives,nan,nan,nan,nan,Carboxylic acids and derivatives,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan 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InChI=1S/C15H15NO3/c1-10-8-12(17)15(2,19)14(18)13(10)16-9-11-6-4-3-5-7-11/h3-8,19H,9H2,1-2H3,InChI=1S/C15H15NO3/c17-14-7-13(19-10-15(14)18)9-16-6-5-11-3-1-2-4-12(11)8-16/h1-4,7,10,18H,5-6,8-9H2,InChI=1S/C10H15N3O5/c11-8-1-2-13(10(16)12-8)9-3-6(15)7(18-9)4-17-5-14/h1-2,6-7,9,14-15H,3-5H2,(H2,11,12,16),InChI=1S/C10H15N3O5/c11-7(10(16)17)1-2-8(14)12-4-6-13-5-3-9(15)18-13/h3,5,7H,1-2,4,6,11H2,(H,12,14)(H,16,17),InChI=1S/C10H15N3O5/c11-7(14)3-1-6(10(17)18)13-9(16)5-2-4-8(15)12-5/h5-6H,1-4H2,(H2,11,14)(H,12,15)(H,13,16)(H,17,18),InChI=1S/C10H15N3O5/c11-4-5-12-7(1-2-8(14)15)10(17)13-6-3-9(16)18-13/h3,6-7,12H,1-2,4-5,11H2,(H,14,15),InChI=1S/C10H15N3O5/c1-12-6(11)2-3-13(10(12)17)9-8(16)7(15)5(4-14)18-9/h2-3,5,7-9,11,14-16H,4H2,1H3,InChI=1S/C15H15NO3/c1-8-7-15(2,3)16-12-9(8)5-6-10(19-4)11(12)13(17)14(16)18/h5-7H,1-4H3,InChI=1S/C10H15N3O5/c1-4-2-13(10(17)12-8(4)11)9-7(16)6(15)5(3-14)18-9/h2,5-7,9,14-16H,3H2,1H3,(H2,11,12,17),InChI=1S/C15H15NO3/c1-8-7-15(2,3)16-12-10(8)5-9(19-4)6-11(12)13(17)14(16)18/h5-7H,1-4H3,InChI=1S/C15H15NO3/c1-8-13(19-3)12(17)11-9-6-4-5-7-10(9)16-14(11)15(8,2)18/h4-7,16,18H,1-3H3,InChI=1S/C15H15NO3/c1-15(2)13-12(14(18)19-15)10(8-11(17)16-13)9-6-4-3-5-7-9/h3-7,10H,8H2,1-2H3,(H,16,17),InChI=1S/C15H15NO3/c1-15(2)8-7-11-13(19-15)10-5-3-4-6-12(10)16(9-17)14(11)18/h3-8,17H,9H2,1-2H3,InChI=1S/C15H15NO3/c1-8-7-16-15(14-12(8)2-3-13(14)19)9-4-10(17)6-11(18)5-9/h4-7,13,17-19H,2-3H2,1H3,InChI=1S/C15H15NO3/c1-16-13-5-3-2-4-11(13)12-7-15-14(18-9-19-15)6-10(12)8-17/h2-7,16-17H,8-9H2,1H3,InChI=1S/C10H15N3O5/c11-9-5(3-14)2-13(10(17)12-9)8-1-6(16)7(4-15)18-8/h2,6-8,14-16H,1,3-4H2,(H2,11,12,17),InChI=1S/C15H15NO3/c1-3-4-5-6-7-11(2)8-9-12(17)14-13(18)10-16-15(14)19/h3-4,7-9,17H,10H2,1-2H3,(H,16,19),InChI=1S/C15H15NO3/c1-2-10-7-12(15(19)9-13(10)17)14(18)8-11-5-3-4-6-16-11/h3-7,9,17,19H,2,8H2,1H3,InChI=1S/C15H15NO3/c17-15(13-6-3-8-18-13)16-10-14-12-5-2-1-4-11(12)7-9-19-14/h1-6,8,14H,7,9-10H2,(H,16,17),InChI=1S/C10H15N3O5/c1-17-8-7(15)5(4-14)18-9(8)13-3-2-6(11)12-10(13)16/h2-3,5,7-9,14-15H,4H2,1H3,(H2,11,12,16),InChI=1S/C15H15NO3/c1-8(9-5-3-2-4-6-9)15(17)18-11-7-10-13-14(19-13)12(11)16-10/h2-6,10-14,16H,1,7H2,InChI=1S/C15H15NO3/c1-7-10-6-15(3)8(2)13(18)12(17)5-9(15)4-11(10)16-14(7)19/h4-5,18H,6H2,1-3H3,(H,16,19),InChI=1S/C15H15NO3/c16-14(10-15(17)18)11-5-4-8-13(9-11)19-12-6-2-1-3-7-12/h1-9,14H,10,16H2,(H,17,18),InChI=1S/C15H15NO3/c17-12-7-5-11(6-8-12)9-10-16-15(19)13-3-1-2-4-14(13)18/h1-8,17-18H,9-10H2,(H,16,19),InChI=1S/C15H15NO3/c17-15(16-8-2-1-3-9-16)7-5-12-4-6-13-14(10-12)19-11-18-13/h2,4-8,10H,1,3,9,11H2,InChI=1S/C15H15NO3/c1-15(2,17)12-8-10-13(18-3)9-6-4-5-7-11(9)16-14(10)19-12/h4-8,17H,1-3H3,InChI=1S/C15H15NO3/c1-8-7-16-15(10-3-5-13(19)14(8)10)11-6-9(17)2-4-12(11)18/h2,4,6-7,13,17-19H,3,5H2,1H3,InChI=1S/C15H15NO3/c1-8(2)15(18)14(17)11-5-4-10-6-9(3)16-7-12(10)13(11)19-15/h4-8,18H,1-3H3,InChI=1S/C15H15NO3/c1-15-11-8-7-10(19-11)12(15)13(17)16(14(15)18)9-5-3-2-4-6-9/h2-6,10-12H,7-8H2,1H3,InChI=1S/C15H15NO3/c1-9(2)13(17)8-11-14(19-3)10-6-4-5-7-12(10)16-15(11)18/h4-7H,1,8H2,2-3H3,(H,16,18),InChI=1S/C15H15NO3/c1-8-4-10-9-6-13(18-2)14(19-3)7-11(9)16-15(10)12(17)5-8/h4-7,16-17H,1-3H3,InChI=1S/C15H15NO3/c1-15(2)8-7-10-13(19-15)9-5-4-6-11(17)12(9)16(3)14(10)18/h4-8,17H,1-3H3,InChI=1S/C15H15NO3/c1-15(2)8-7-10-13(19-15)9-5-4-6-11(18-3)12(9)16-14(10)17/h4-8H,1-3H3,(H,16,17),InChI=1S/C15H15NO3/c1-15(2)7-6-11-13(19-15)10-5-4-9(18-3)8-12(10)16-14(11)17/h4-8H,1-3H3,(H,16,17),InChI=1S/C15H15NO3/c1-15(2)8-7-9-13(19-15)12-10(16-14(9)17)5-4-6-11(12)18-3/h4-8H,1-3H3,(H,16,17),InChI=1S/C15H15NO3/c1-15(2)7-6-10-13(19-15)11-8-9(18-3)4-5-12(11)16-14(10)17/h4-8H,1-3H3,(H,16,17),InChI=1S/C15H15NO3/c1-6(2)8-5-10(17)12-11-9(8)4-7(3)14(18)13(11)16-15(12)19/h4-6,17-18H,1-3H3,(H,16,19),InChI=1S/C15H15NO3/c1-18-13-7-6-11(9-14(13)19-2)15(17)10-4-3-5-12(16)8-10/h3-9H,16H2,1-2H3,InChI=1S/C15H15NO3/c1-18-13-8-5-11(9-14(13)19-2)15(17)10-3-6-12(16)7-4-10/h3-9H,16H2,1-2H3,InChI=1S/C15H15NO3/c17-15(18-11-13-7-3-1-4-8-13)16-19-12-14-9-5-2-6-10-14/h1-10H,11-12H2,(H,16,17) 257.10519334,257.10519334,257.10117058000003,257.10117058000003,257.10117058000003,257.10117058000003,257.10117058000003,257.10519334,257.10117058000003,257.10519334,257.10519334,257.10519334,257.10519334,257.10519334,257.10519334,257.10117058000003,257.10519334,257.10519334,257.10519334,257.10117058000003,257.10519334,257.10519334,257.10519334,257.10519334,257.10519334,257.10519334,257.10519334,257.10519334,257.10519334,257.10519334,257.10519334,257.10519334,257.10519334,257.10519334,257.10519334,257.10519334,257.10519334,257.10519334,257.10519334,257.10519334 CNP0268009,CNP0130370,CNP0271373,CNP0106116,CNP0311998,CNP0276962,CNP0163074,CNP0210593,CNP0135718,CNP0319701,CNP0292772,CNP0112236,CNP0205652,CNP0166705,CNP0155730,CNP0200401,CNP0353685,CNP0143873,CNP0363235,CNP0315498,CNP0344631,CNP0354094,CNP0396879,CNP0125065,CNP0310097,CNP0373892,CNP0355525,CNP0285810,CNP0189442,CNP0149767,CNP0259678,CNP0127957,CNP0347239,CNP0146732,CNP0163576,CNP0185612,CNP0230142,CNP0236020,CNP0398046,CNP0396591 C15H15NO3,C15H15NO3,C10H15N3O5,C10H15N3O5,C10H15N3O5,C10H15N3O5,C10H15N3O5,C15H15NO3,C10H15N3O5,C15H15NO3,C15H15NO3,C15H15NO3,C15H15NO3,C15H15NO3,C15H15NO3,C10H15N3O5,C15H15NO3,C15H15NO3,C15H15NO3,C10H15N3O5,C15H15NO3,C15H15NO3,C15H15NO3,C15H15NO3,C15H15NO3,C15H15NO3,C15H15NO3,C15H15NO3,C15H15NO3,C15H15NO3,C15H15NO3,C15H15NO3,C15H15NO3,C15H15NO3,C15H15NO3,C15H15NO3,C15H15NO3,C15H15NO3,C15H15NO3,C15H15NO3 nan,Tetrahydroisoquinolines,Diazines,nan,nan,nan,nan,Quinolines and derivatives,nan,Quinolines and derivatives,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Quinolines and derivatives,Pyridines and derivatives,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Benzene and substituted derivatives O=C1C=C(C(=NCC=2C=CC=CC2)C(=O)C1(O)C)C,O=C1C=C(OC=C1O)CN2CC=3C=CC=CC3CC2,O=C1N=C(N)C=CN1C2OC(COCO)C(O)C2,O=C1ON(C=C1)CCNC(=O)CCC(N)C(=O)O,O=C(N)CCC(NC(=O)C1NC(=O)CC1)C(=O)O,O=C1ON(C=C1)C(=O)C(NCCN)CCC(=O)O,O=C1N(C=CC(=N)N1C)C2OC(CO)C(O)C2O,O=C1C(=O)N2C3=C(C=CC(OC)=C13)C(=CC2(C)C)C,O=C1N=C(N)C(=CN1C2OC(CO)C(O)C2O)C,O=C1C(=O)N2C=3C1=CC(OC)=CC3C(=CC2(C)C)C,O=C1C(OC)=C(C)C(O)(C=2NC=3C=CC=CC3C12)C,O=C1OC(C=2NC(=O)CC(C=3C=CC=CC3)C12)(C)C,O=C1C=2C=CC(OC2C=3C=CC=CC3N1CO)(C)C,OC=1C=C(O)C=C(C1)C2=NC=C(C3=C2C(O)CC3)C,OCC=1C=C2OCOC2=CC1C=3C=CC=CC3NC,O=C1N=C(N)C(=CN1C2OC(CO)C(O)C2)CO,O=C1NCC(=O)C1=C(O)C=CC(=CC#CC=CC)C,O=C(C=1C=C(C(O)=CC1O)CC)CC2=NC=CC=C2,O=C(NCC1OCCC=2C=CC=CC21)C=3OC=CC3,O=C1N=C(N)C=CN1C2OC(CO)C(O)C2OC,O=C(OC1CC2NC1C3OC32)C(=C)C=4C=CC=CC4,O=C1C=C2C=C3NC(=O)C(=C3CC2(C(=C1O)C)C)C,O=C(O)CC(N)C=1C=CC=C(OC=2C=CC=CC2)C1,O=C(NCCC1=CC=C(O)C=C1)C=2C=CC=CC2O,O=C(C=CC1=CC=C2OCOC2=C1)N3C=CCCC3,OC(C=1OC2=NC=3C=CC=CC3C(OC)=C2C1)(C)C,OC=1C=CC(O)=C(C1)C2=NC=C(C3=C2CCC3O)C,O=C1C2=CC=C3C=C(N=CC3=C2OC1(O)C(C)C)C,O=C1N(C=2C=CC=CC2)C(=O)C3(C)C4OC(CC4)C13,O=C1NC=2C=CC=CC2C(OC)=C1CC(=O)C(=C)C,OC=1C=C(C=C2C=3C=C(OC)C(OC)=CC3NC12)C,O=C1C=2C=CC(OC2C=3C=CC=C(O)C3N1C)(C)C,O=C1NC=2C(OC)=CC=CC2C=3OC(C=CC13)(C)C,OC1=NC=2C=C(OC)C=CC2C=3OC(C=CC13)(C)C,O=C1NC=2C=CC=C(OC)C2C=3OC(C=CC13)(C)C,O=C1NC=2C=CC(OC)=CC2C=3OC(C=CC13)(C)C,O=C1NC2=C(O)C(=CC3=C2C1=C(O)C=C3C(C)C)C,O=C(C=1C=CC=C(N)C1)C2=CC=C(OC)C(OC)=C2,O=C(C1=CC=C(N)C=C1)C2=CC=C(OC)C(OC)=C2,O=C(OCC=1C=CC=CC1)NOCC=2C=CC=CC2 630,630,630,630,630,630,630,630,630,630,630,630,630,630,630,630,630,630,630,630,630,630,630,630,630,630,630,630,630,630,630,630,630,630,630,630,630,630,630,630 1.0,0.0018235008682752098,0.001805836888908294,0.0017922901719057938,0.0017583991020436102,0.0017531263470743582,0.0017306318085409964,0.0016957361339570909,0.0016791917450874208,0.0016601517284059828,0.0016637414185727496,0.0015923935841969902,0.0016072838151071694,0.001592085816737582,0.0015684740915234774,0.0015606054781299177,0.0015389314492711274,0.0015663495578538216,0.0015321210741572457,0.0015061263713926436,0.001502638397948366,0.0014855072610817247,0.0014702671184408532,0.0014503713885014604,0.0014380219343007178,0.0013632466194298386,0.0013569741154403944,0.0013629100278380682,0.0013297621700443319,0.0013562825814197824,0.0013343738430665805,0.0013308681777362116,0.001275575533647304,0.001262273506824404,0.001265057271252329,0.0012622421533734969,0.0012306190753130048,0.0012368351659761802,0.001238799833744993,0.0011462735235796368 1.0,0.9972400653452056,0.9848277610537168,0.9510991266241884,0.9458626091627022,0.9401160540663216,0.9166645492182864,0.8894430800121902,0.8756350440828071,0.8699370236978426,0.8454673250330963,0.830058474674015,0.8286566125618982,0.7883594734623949,0.7762858085011858,0.7716191199872111,0.7637713945703647,0.7592143141215025,0.7519992578366158,0.7505129452646111,0.7499666874326673,0.7481386929325435,0.7467809792598776,0.7209862073727449,0.7070135547922943,0.7060701981458736,0.7058853887023656,0.6935254686897464,0.692558766827347,0.6883533720200901,0.6676738711532054,0.6509851008471104,0.642944146455499,0.6333658987775134,0.6282624087019198,0.619262496553142,0.5617196564569383,0.5284843298441574,0.5178450843125895,0.5100033567521827,0.5095670802777762,0.450963108083367,0.3251706379749461 InChI=1S/C15H18N2O2/c18-14-11-16(10-8-12-5-2-1-3-6-12)15(19)13-7-4-9-17(13)14/h1-3,5-6,13H,4,7-11H2,InChI=1S/C15H18N2O2/c1-11-4-6-12(7-5-11)9-16-10-14(18)17-8-2-3-13(17)15(16)19/h4-7,13H,2-3,8-10H2,1H3,InChI=1S/C15H18N2O2/c18-14-13-8-4-5-9-17(13)15(19)12(16-14)10-11-6-2-1-3-7-11/h1-3,6-7,12-13H,4-5,8-10H2,(H,16,18),InChI=1S/C15H18N2O2/c1-10(2)15(19)16-7-11-6-12(9-16)13-4-3-5-14(18)17(13)8-11/h3-5,11-12H,1,6-9H2,2H3,InChI=1S/C15H18N2O2/c1-10(2)7-14-15(19)17-12(9-16-14)8-11-3-5-13(18)6-4-11/h3-6,9-10,18H,7-8H2,1-2H3,(H,17,19),InChI=1S/C15H18N2O2/c1-2-19-15(18)14-8-13(9-16)11-17(14)10-12-6-4-3-5-7-12/h3-7,13-14H,2,8,10-11H2,1H3,InChI=1S/C15H18N2O2/c1-10(2)9-16-13-8-6-5-7-12(13)14(18)17(11(3)4)15(16)19/h5-8,11H,1,9H2,2-4H3,InChI=1S/C15H18N2O2/c1-10(2)8-16-14(18)13-9-17(3)15(19)12-7-5-4-6-11(12)13/h4-7,9-10H,8H2,1-3H3,(H,16,18),InChI=1S/C15H18N2O2/c18-15-9-13-8-14(19-11-17(13)10-16-15)7-6-12-4-2-1-3-5-12/h1-7,13-14H,8-11H2,(H,16,18),InChI=1S/C15H18N2O2/c18-7-2-1-6-16-9-12-8-13(11-16)14-4-3-5-15(19)17(14)10-12/h3-5,12-13,18H,6-11H2,InChI=1S/C15H18N2O2/c1-3-10-8-13-14(19-2)16-12-7-5-4-6-11(12)15(18)17(13)9-10/h3-7,13-14,16H,8-9H2,1-2H3,InChI=1S/C15H18N2O2/c1-11-2-3-13-12(9-15(18)19-14(13)8-11)10-17-6-4-16-5-7-17/h2-3,8-9,16H,4-7,10H2,1H3,InChI=1S/C15H18N2O2/c1-4-5-12-9(2)16-14-7-6-11(17-10(3)18)8-13(14)15(12)19/h6-8H,4-5H2,1-3H3,(H,16,19)(H,17,18),InChI=1S/C15H18N2O2/c1-17-7-9(8-18)5-11-10-3-2-4-12(16)15(10)14(19)6-13(11)17/h2-5,11,13,18H,6-8,16H2,1H3,InChI=1S/C15H18N2O2/c1-19-10-15(18)17(13-4-5-13)9-11-2-3-12-6-7-16-14(12)8-11/h2-3,6-8,13,16H,4-5,9-10H2,1H3,InChI=1S/C15H18N2O2/c1-3-10-7-11-8-16-14-12(15(18)17(11)9-10)5-4-6-13(14)19-2/h3-6,11,16H,7-9H2,1-2H3,InChI=1S/C15H18N2O2/c1-8(2)13-14-10(7-12(17-13)15(18)19)9-5-3-4-6-11(9)16-14/h3-6,8,12-13,16-17H,7H2,1-2H3,(H,18,19),InChI=1S/C15H18N2O2/c1-3-19-15(18)13-8-11-10-6-4-5-7-12(10)17-14(11)9(2)16-13/h4-7,9,13,16-17H,3,8H2,1-2H3,InChI=1S/C15H18N2O2/c1-10(2)7-14-17-9-13(19-14)8-11-3-5-12(6-4-11)15(16)18/h3-6,9-10H,7-8H2,1-2H3,(H2,16,18),InChI=1S/C15H18N2O2/c1-3-19-15(18)17-7-6-14-12(9-17)11-8-10(2)4-5-13(11)16-14/h4-5,8,16H,3,6-7,9H2,1-2H3,InChI=1S/C15H18N2O2/c18-15-13-7-11(9-17(13)8-10-5-6-10)19-14-4-2-1-3-12(14)16-15/h1-4,10-11,13H,5-9H2,(H,16,18),InChI=1S/C15H18N2O2/c1-3-10(2)13-15(19)16-12(14(18)17-13)9-11-7-5-4-6-8-11/h4-10,13H,3H2,1-2H3,(H,16,19)(H,17,18),InChI=1S/C15H18N2O2/c1-15(2)13-10(8-12(17-15)14(18)19-3)9-6-4-5-7-11(9)16-13/h4-7,12,16-17H,8H2,1-3H3,InChI=1S/C15H18N2O2/c1-2-3-9-19-11-6-7-13-12(10-11)15(18)17-8-4-5-14(17)16-13/h6-7,10H,2-5,8-9H2,1H3,InChI=1S/C15H18N2O2/c1-12(9-10-14-8-5-11-19-14)16-15(18)17-13-6-3-2-4-7-13/h2-8,11-12H,9-10H2,1H3,(H2,16,17,18),InChI=1S/C15H18N2O2/c1-15(2,19)14(18)8-10-3-4-13-12(7-10)11(5-6-16)9-17-13/h3-4,7,9,14,17-19H,5,8H2,1-2H3,InChI=1S/C15H18N2O2/c1-10(2)8-18-14-11(7-16)5-12-9-19-15(3,4)6-13(12)17-14/h5H,1,6,8-9H2,2-4H3,InChI=1S/C15H18N2O2/c1-2-11-10-5-9(8-18)7-15(11,16)12-3-4-14(19)17-13(12)6-10/h2-5,10-11,18H,1,6-8,16H2,(H,17,19),InChI=1S/C15H18N2O2/c1-3-15(18)17-7-6-14-12(9-17)11-8-10(19-2)4-5-13(11)16-14/h4-5,8,16H,3,6-7,9H2,1-2H3,InChI=1S/C15H18N2O2/c18-14-10-17(5-6-19-11-14)9-12-7-13-3-1-2-4-15(13)16-8-12/h1-4,7-8,14,18H,5-6,9-11H2,InChI=1S/C15H18N2O2/c1-3-9-8-6-11-10(4-5-12(18)17-11)15(9,16)7-14(2)13(8)19-14/h3-5,8,13H,6-7,16H2,1-2H3,(H,17,18),InChI=1S/C15H18N2O2/c1-9-6-10-7-13-12(2-3-14(19)17-13)15(16,8-9)11(10)4-5-18/h2-4,6,10,18H,5,7-8,16H2,1H3,(H,17,19),InChI=1S/C15H18N2O2/c1-2-11-10-17-6-5-12(11)8-13(17)9-16-15(18)14-4-3-7-19-14/h1,3-4,7,11-13H,5-6,8-10H2,(H,16,18),InChI=1S/C15H18N2O2/c1-5-6-18-14-12(8-16)11-7-15(3,4)19-9-13(11)10(2)17-14/h5H,1,6-7,9H2,2-4H3,InChI=1S/C15H18N2O2/c1-3-10-9-6-8(2)7-15(10,16)11-4-5-12(18)17-13(11)14(9)19/h3-6,9,14,19H,7,16H2,1-2H3,(H,17,18),InChI=1S/C14H23ClO2/c1-12(2)8-10-9(12)4-6-13(3,15)11-5-7-14(10,16)17-11/h9-11,16H,4-8H2,1-3H3,InChI=1S/C15H18N2O2/c1-9(18)16-14-5-3-4-11-12-8-10(19-2)6-7-13(12)17-15(11)14/h6-8,14,17H,3-5H2,1-2H3,(H,16,18),InChI=1S/C15H18N2O2/c1-19-9-14(18)16-13-8-4-6-11-10-5-2-3-7-12(10)17-15(11)13/h2-3,5,7,13,17H,4,6,8-9H2,1H3,(H,16,18),InChI=1S/C15H18N2O2/c1-3-4-15(18)16-8-7-11-10-17-14-9-12(19-2)5-6-13(11)14/h3-6,9-10,17H,7-8H2,1-2H3,(H,16,18),InChI=1S/C15H18N2O2/c18-8-7-16-15(19)10-5-6-14-12(9-10)11-3-1-2-4-13(11)17-14/h5-6,9,17-18H,1-4,7-8H2,(H,16,19),InChI=1S/C15H18N2O2/c1-19-12-4-5-14-13(8-12)11(9-17-14)6-7-16-15(18)10-2-3-10/h4-5,8-10,17H,2-3,6-7H2,1H3,(H,16,18),InChI=1S/C15H18N2O2/c1-15(2,3)19-14(18)17-16-13-9-8-11-6-4-5-7-12(11)10-13/h4-10,16H,1-3H3,(H,17,18),InChI=1S/C15H18N2O2/c1-18-14-8-12(16)5-3-10(14)7-11-4-6-13(17)9-15(11)19-2/h3-6,8-9H,7,16-17H2,1-2H3 258.136827816,258.136827816,258.136827816,258.136827816,258.136827816,258.136827816,258.136827816,258.136827816,258.136827816,258.136827816,258.136827816,258.136827816,258.136827816,258.136827816,258.136827816,258.136827816,258.136827816,258.136827816,258.136827816,258.136827816,258.136827816,258.136827816,258.136827816,258.136827816,258.136827816,258.136827816,258.136827816,258.136827816,258.136827816,258.136827816,258.136827816,258.136827816,258.136827816,258.136827816,258.136827816,258.138657656,258.136827816,258.136827816,258.136827816,258.136827816,258.136827816,258.136827816,258.136827816 CNP0369579,CNP0346886,CNP0353002,CNP0369291,CNP0209042,CNP0017766,CNP0123952,CNP0233271,CNP0119184,CNP0367538,CNP0110286,CNP0194016,CNP0361761,CNP0304426,CNP0124157,CNP0340520,CNP0367426,CNP0340719,CNP0177330,CNP0009832,CNP0196921,CNP0121139,CNP0373609,CNP0394100,CNP0142164,CNP0073581,CNP0396477,CNP0325461,CNP0395229,CNP0010839,CNP0247430,CNP0370923,CNP0013179,CNP0394413,CNP0218316,CNP0104021,CNP0405326,CNP0331570,CNP0385842,CNP0157706,CNP0251398,CNP0067289,CNP0052086 C15H18N2O2,C15H18N2O2,C15H18N2O2,C15H18N2O2,C15H18N2O2,C15H18N2O2,C15H18N2O2,C15H18N2O2,C15H18N2O2,C15H18N2O2,C15H18N2O2,C15H18N2O2,C15H18N2O2,C15H18N2O2,C15H18N2O2,C15H18N2O2,C15H18N2O2,C15H18N2O2,C15H18N2O2,C15H18N2O2,C15H18N2O2,C15H18N2O2,C15H18N2O2,C15H18N2O2,C15H18N2O2,C15H18N2O2,C15H18N2O2,C15H18N2O2,C15H18N2O2,C15H18N2O2,C15H18N2O2,C15H18N2O2,C15H18N2O2,C15H18N2O2,C15H18N2O2,C14H23ClO2,C15H18N2O2,C15H18N2O2,C15H18N2O2,C15H18N2O2,C15H18N2O2,C15H18N2O2,C15H18N2O2 Carboxylic acids and derivatives,nan,nan,Lupin alkaloids,nan,nan,Diazanaphthalenes,nan,nan,Lupin alkaloids,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Carboxylic acids and derivatives,Carboxylic acids and derivatives,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Quinolines and derivatives,nan,nan,nan,nan,nan,nan,nan,nan O=C1N2CCCC2C(=O)N(C1)CCC=3C=CC=CC3,O=C1N2CCCC2C(=O)N(CC3=CC=C(C=C3)C)C1,O=C1NC(C(=O)N2CCCCC12)CC=3C=CC=CC3,O=C1C=CC=C2N1CC3CN(C(=O)C(=C)C)CC2C3,O=C1NC(=CN=C1CC(C)C)CC2=CC=C(O)C=C2,N#CC1CN(CC=2C=CC=CC2)C(C(=O)OCC)C1,O=C1C=2C=CC=CC2N(C(=O)N1C(C)C)CC(=C)C,O=C(NCC(C)C)C1=CN(C(=O)C=2C=CC=CC21)C,OC1=NCN2COC(C=CC=3C=CC=CC3)CC2C1,O=C1C=CC=C2N1CC3CN(CC#CCO)CC2C3,O=C1C=2C=CC=CC2NC(OC)C3N1CC(=CC)C3,O=C1OC=2C=C(C=CC2C(=C1)CN3CCNCC3)C,O=C(NC=1C=CC=2N=C(C(=C(O)C2C1)CCC)C)C,O=C1C=2C(N)=CC=CC2C3C=C(CO)CN(C)C3C1,O=C(N(CC=1C=CC=2C=CNC2C1)C3CC3)COC,O=C1C=2C=CC=C(OC)C2NCC3N1CC(=CC)C3,O=C(O)C1NC(C=2NC=3C=CC=CC3C2C1)C(C)C,O=C(OCC)C1NC(C=2NC=3C=CC=CC3C2C1)C,O=C(N)C1=CC=C(C=C1)CC=2OC(=NC2)CC(C)C,O=C(OCC)N1CC=2C=3C=C(C=CC3NC2CC1)C,O=C1NC=2C=CC=CC2OC3CN(CC4CC4)C1C3,O=C1NC(C(=O)NC1=CC=2C=CC=CC2)C(C)CC,O=C(OC)C1NC(C=2NC=3C=CC=CC3C2C1)(C)C,O=C1C=2C=C(OCCCC)C=CC2N=C3N1CCC3,O=C(NC=1C=CC=CC1)NC(C)CCC=2OC=CC2,N#CCC1=CNC=2C=CC(=CC21)CC(O)C(O)(C)C,N#CC=1C=C2C(=NC1OCC(=C)C)CC(OC2)(C)C,OC=1N=C2C(=CC1)C3(N)CC(=CC(C2)C3C=C)CO,O=C(N1CC=2C=3C=C(OC)C=CC3NC2CC1)CC,OC1COCCN(CC2=CN=C3C=CC=CC3=C2)C1,O=C1C=CC2=C(N1)CC3C(=CC)C2(N)CC4(OC34)C,O=C1C=CC2=C(N1)CC3C=C(C)CC2(N)C3=CCO,O=C(NCC1N2CCC(C1)C(C#C)C2)C=3OC=CC3,N#CC1=C(N=C(C2=C1CC(OC2)(C)C)C)OCC=C,OC=1N=C2C(=CC1)C3(N)C(=CC)C(C=C(C)C3)C2O,ClC1(C)CCC2C(CC2(C)C)C3(O)OC1CC3,O=C(NC1C=2NC=3C=CC(OC)=CC3C2CCC1)C,O=C(NC1C=2NC=3C=CC=CC3C2CCC1)COC,O=C(C=CC)NCCC1=CNC=2C=C(OC)C=CC21,O=C(NCCO)C=1C=CC=2NC3=C(C2C1)CCCC3,O=C(NCCC1=CNC=2C=CC(OC)=CC21)C3CC3,O=C(OC(C)(C)C)NNC=1C=CC=2C=CC=CC2C1,O(C1=CC(N)=CC=C1CC2=CC=C(N)C=C2OC)C 547,547,547,547,547,547,547,547,547,547,547,547,547,547,547,547,547,547,547,547,547,547,547,547,547,547,547,547,547,547,547,547,547,547,547,547,547,547,547,547,547,547,547 1.0,0.01431406038413651,0.01437890833658935,0.013912826311190748,0.016345575521476693,0.013863785431348719,0.013349951871344462,0.013308152237387929,0.013136344287388467,0.013277836002254097,0.013271096437989365,0.012778327298556704,0.012912025803867277,0.012709562105289325,0.012573433570428564,0.012625186267987658,0.01271966703252945,0.012611706918462326,0.012329708060072912,0.012365821111106585,0.012266454081658435,0.01222940278432536,0.012530995829627137,0.012214879022805228,0.01199064329776325,0.012101906409055662,0.012046470508938931,0.012033376607327301,0.012073044337448558,0.011945892921970094,0.011799276177767961,0.011703328380097654,0.011652601901418586,0.011493088091498897,0.011563763316580109,0.011203748481937323,0.011111717477288136,0.010857818558080035,0.010708757751506169,0.010729817616128522,0.010678109936499973,0.010035407795857298,0.009226266375816397 1.0,0.9883514453649608,0.9746727020681571,0.970039510716158,0.970039510716158,0.9677492299627672,0.8753004351992529,0.7590085751719655,0.6470920136934181 InChI=1S/C12H20N2O2/c1-7(2)5-9-6-13-10(12(16)14-9)11(15)8(3)4/h6-8,11,15H,5H2,1-4H3,(H,14,16),InChI=1S/C12H20N2O2/c1-8(2)5-6-9-12(16)14-7-3-4-10(14)11(15)13-9/h8-10H,3-7H2,1-2H3,(H,13,15),InChI=1S/C12H20N2O2/c1-3-8(2)10-12(16)14-7-5-4-6-9(14)11(15)13-10/h8-10H,3-7H2,1-2H3,(H,13,15),InChI=1S/C12H20N2O2/c1-5-9(4)11-7-13-10(6-8(2)3)12(15)14(11)16/h7-9,16H,5-6H2,1-4H3,InChI=1S/C12H20N2O2/c1-8(2)5-10-7-13-11(6-9(3)4)12(15)14(10)16/h7-9,16H,5-6H2,1-4H3,InChI=1S/C12H20N2O2/c1-8(2)5-10-11(15)14-9(7-13-10)6-12(3,4)16/h7-8,16H,5-6H2,1-4H3,(H,14,15),InChI=1S/C12H20N2O2/c1-3-5-6-13-7-8-14(11-13)9-10-16-12(15)4-2/h4,7-8H,2-3,5-6,9-11H2,1H3,InChI=1S/C12H20N2O2/c1-8(2)5-10-7-13-11(6-9(3)4)12(15)14(10)16/h7-9,15H,5-6H2,1-4H3,InChI=1S/C12H20N2O2/c1-12(2)8(5-11(12)13)4-9-6-10(7-15-3)16-14-9/h6,8,11H,4-5,7,13H2,1-3H3 224.15247788,224.15247788,224.15247788,224.15247788,224.15247788,224.15247788,224.15247788,224.15247788,224.15247788 CNP0429564,CNP0272986,CNP0260790,CNP0168796,CNP0305836,CNP0351682,CNP0345092,CNP0339961,CNP0005425 C12H20N2O2,C12H20N2O2,C12H20N2O2,C12H20N2O2,C12H20N2O2,C12H20N2O2,C12H20N2O2,C12H20N2O2,C12H20N2O2 nan,nan,nan,nan,nan,nan,nan,nan,nan O=C1NC(=CN=C1C(O)C(C)C)CC(C)C,O=C1NC(C(=O)N2CCCC12)CCC(C)C,O=C1NC(C(=O)N2CCCCC12)C(C)CC,O=C1C(=NC=C(N1O)C(C)CC)CC(C)C,O=C1C(=NC=C(N1O)CC(C)C)CC(C)C,O=C1NC(=CN=C1CC(C)C)CC(O)(C)C,O=C(OCCN1C=CN(C1)CCCC)C=C,O=N1=C(O)C(=NC=C1CC(C)C)CC(C)C,N=1OC(=CC1CC2CC(N)C2(C)C)COC 560,560,560,560,560,560,560,560,560 1.0,0.00709146163028589,0.007043063077515835,0.014053355783087806,0.01392564734453664,0.009992919345995568,0.006606740078942954,0.00814754755833159,0.005834181312781525 1.0,0.9819053695646096,0.9797927125004962,0.9344974536586904,0.8778806287841777,0.8613161719371161,0.8445361173490236,0.7981763513762918,0.7961663966747712,0.7880956005375928,0.7862213416272199,0.7785857136525358,0.7735125357801572,0.7724571517183184,0.7716244405582058,0.7296041642206832,0.7257847301309395,0.7173747361649538,0.71119553919492,0.6911894174169904,0.6655313561316005,0.6625806763154116,0.6538969383527173,0.646888635830725,0.6436340913764855,0.6427687599947383,0.6425414459885781,0.6034325066387176,0.5997809799850413,0.5100970507257618,0.3318499340181006,0.2782694933908005 InChI=1S/C16H18N2O2/c1-11(19)15-13(12-7-5-4-6-8-12)9-14(20)18(3)16(15,2)10-17/h4-8,13,15H,9H2,1-3H3,InChI=1S/C16H18N2O2/c1-11(2)9-14-15(19)17-13(16(20)18(14)3)10-12-7-5-4-6-8-12/h4-11H,1-3H3,(H,17,19),InChI=1S/C16H18N2O2/c1-11(2)9-13-16(20)18(3)14(15(19)17-13)10-12-7-5-4-6-8-12/h4-11H,1-3H3,(H,17,19),InChI=1S/C16H18N2O2/c1-11-8-9-16(2)13(19)10-14(18(11)16)17-15(20)12-6-4-3-5-7-12/h3-7,10-11H,8-9H2,1-2H3,(H,17,20),InChI=1S/C16H18N2O2/c1-9(2)8-11-14-13(16(20)17-11)15(19)10-6-4-5-7-12(10)18(14)3/h4-7,9,11H,8H2,1-3H3,(H,17,20),InChI=1S/C16H18N2O2/c1-4-9(2)13-14-12(16(20)17-13)15(19)10-7-5-6-8-11(10)18(14)3/h5-9,13H,4H2,1-3H3,(H,17,20),InChI=1S/C16H18N2O2/c1-10-2-5-14-13(8-10)17-15(20-14)12-6-7-18(9-12)16(19)11-3-4-11/h2,5,8,11-12H,3-4,6-7,9H2,1H3,InChI=1S/C16H18N2O2/c1-10(20)11-5-6-14-13(9-11)12-3-2-4-15(16(12)18-14)17-7-8-19/h5-6,9,18-19H,2-4,7-8H2,1H3,InChI=1S/C16H18N2O2/c1-9(2)14-12-7-6-11(5-4-10(3)15(17)19)8-13(12)18-16(14)20/h4,6-8H,5H2,1-3H3,(H2,17,19)(H,18,20),InChI=1S/C16H18N2O2/c1-18(14-9-6-10-15(12-14)20-2)17-16(19)11-13-7-4-3-5-8-13/h3-10,12H,11H2,1-2H3,(H,17,19),InChI=1S/C16H18N2O2/c1-18(14-8-10-15(20-2)11-9-14)17-16(19)12-13-6-4-3-5-7-13/h3-11H,12H2,1-2H3,(H,17,19),InChI=1S/C16H18N2O2/c1-20-15-9-7-14(8-10-15)12-18-16(19)17-11-13-5-3-2-4-6-13/h2-10H,11-12H2,1H3,(H2,17,18,19),InChI=1S/C16H18N2O2/c19-16(15-7-4-12-20-15)18-10-8-17(9-11-18)13-14-5-2-1-3-6-14/h1-7,12H,8-11,13H2,InChI=1S/C16H18N2O2/c1-20-11-4-5-14-12(8-11)13-9-18(7-6-15(13)17-14)16(19)10-2-3-10/h4-5,8,10,17H,2-3,6-7,9H2,1H3,InChI=1S/C16H18N2O2/c1-2-6-11-13(19)9-8-12-15(11)16(20)18-10-5-3-4-7-14(18)17-12/h2,8-9,19H,1,3-7,10H2,InChI=1S/C15H23ClO2/c1-14(2)12-5-4-10(6-7-17)8-15(12,3)9-11(18)13(14)16/h6-7,11-13,18H,4-5,8-9H2,1-3H3,InChI=1S/C16H18N2O2/c1-2-20-15-11-7-6-10-14(15)18-16(19)17-12-13-8-4-3-5-9-13/h3-11H,2,12H2,1H3,(H2,17,18,19),InChI=1S/C16H18N2O2/c1-10-5-6-11-3-2-4-13-15(11)12(9-18-13)7-14(16(19)20)17-8-10/h2-5,9,14,17-18H,6-8H2,1H3,(H,19,20),InChI=1S/C16H18N2O2/c1-9(16(19)20)6-12-11-4-3-5-13-15(11)10(8-18-13)7-14(12)17-2/h3-6,8,12,14,17-18H,7H2,1-2H3,(H,19,20),InChI=1S/C16H18N2O2/c1-16-7-5-14(19)18(16)8-6-11-12-9-10(20-2)3-4-13(12)17-15(11)16/h3-4,9,17H,5-8H2,1-2H3,InChI=1S/C13H22N2O2S/c1-3-7-18(16,17)14-9-13-8-12-5-6-15(13)10-11(12)4-2/h2,11-14H,3,5-10H2,1H3,InChI=1S/C16H18N2O2/c1-18-7-10(8-19)16(20)15-11-3-2-4-12-14(11)9(6-17-12)5-13(15)18/h2-4,6,13,15,17,19-20H,5,7-8H2,1H3,InChI=1S/C15H23ClO2/c1-10-7-11(17)8-13(2,3)15(10)6-5-14(4,18)12(16)9-15/h7,12,18H,5-6,8-9H2,1-4H3,InChI=1S/C15H23ClO2/c1-12(2)7-10(17)8-14(4)15(12)6-5-13(3,18-14)11(16)9-15/h11H,5-9H2,1-4H3,InChI=1S/C16H18N2O2/c1-9(2)6-13-11-4-3-5-12-15(11)10(8-17-12)7-14(18-13)16(19)20/h3-6,8,13-14,17-18H,7H2,1-2H3,(H,19,20),InChI=1S/C16H18N2O2/c1-11(2)7-9-20-12-5-6-14-13(10-12)16(19)18-8-3-4-15(18)17-14/h5-7,10H,3-4,8-9H2,1-2H3,InChI=1S/C15H23ClO2/c1-10-6-13(17)7-11-4-5-12(8-14(10,11)2)15(3,18)9-16/h7,10,12,18H,4-6,8-9H2,1-3H3,InChI=1S/C16H18N2O2/c1-9(18-15(20)11-6-4-5-7-17-11)13-12(19)8-10-14(13)16(10,2)3/h4-7,10,14H,8H2,1-3H3,(H,18,20),InChI=1S/C16H18N2O2/c1-18-8-16(20,9-19)6-12-11-3-2-4-13-15(11)10(7-17-13)5-14(12)18/h2-4,6-7,14,17,19-20H,5,8-9H2,1H3,InChI=1S/C15H23ClO2/c1-10(6-5-7-15(3,4)18)12-9-13(16)11(2)8-14(12)17/h8-10,17-18H,5-7H2,1-4H3,InChI=1S/C21H18/c1-14(2)19-13-17-9-5-6-10-18(17)20-11-15-7-3-4-8-16(15)12-21(19)20/h3-14H,1-2H3,InChI=1S/C21H18/c1-4-10-18(11-5-1)16-21(20-14-8-3-9-15-20)17-19-12-6-2-7-13-19/h1-16H,17H2 270.136827816,270.136827816,270.136827816,270.136827816,270.136827816,270.136827816,270.136827816,270.136827816,270.136827816,270.136827816,270.136827816,270.136827816,270.136827816,270.136827816,270.136827816,270.138657656,270.136827816,270.136827816,270.136827816,270.136827816,270.140198944,270.136827816,270.138657656,270.138657656,270.136827816,270.136827816,270.138657656,270.136827816,270.136827816,270.138657656,270.140850576,270.140850576 CNP0062822,CNP0231365,CNP0428911,CNP0190173,CNP0015598,CNP0186650,CNP0067106,CNP0421655,CNP0293204,CNP0061922,CNP0051169,CNP0152378,CNP0176524,CNP0363359,CNP0387555,CNP0283565,CNP0062535,CNP0102506,CNP0319969,CNP0371253,CNP0150378,CNP0206306,CNP0205226,CNP0295777,CNP0185866,CNP0327490,CNP0232374,CNP0369410,CNP0331035,CNP0296221,CNP0306023,CNP0023601 C16H18N2O2,C16H18N2O2,C16H18N2O2,C16H18N2O2,C16H18N2O2,C16H18N2O2,C16H18N2O2,C16H18N2O2,C16H18N2O2,C16H18N2O2,C16H18N2O2,C16H18N2O2,C16H18N2O2,C16H18N2O2,C16H18N2O2,C15H23ClO2,C16H18N2O2,C16H18N2O2,C16H18N2O2,C16H18N2O2,C13H22N2O2S,C16H18N2O2,C15H23ClO2,C15H23ClO2,C16H18N2O2,C16H18N2O2,C15H23ClO2,C16H18N2O2,C16H18N2O2,C15H23ClO2,C21H18,C21H18 nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,Linear 1,3-diarylpropanoids N#CC1(N(C(=O)CC(C=2C=CC=CC2)C1C(=O)C)C)C,O=C1NC(=CC=2C=CC=CC2)C(=O)N(C1=CC(C)C)C,O=C1NC(=CC(C)C)C(=O)N(C1=CC=2C=CC=CC2)C,O=C1C=C(NC(=O)C=2C=CC=CC2)N3C(C)CCC13C,O=C1NC(C2=C1C(=O)C=3C=CC=CC3N2C)CC(C)C,O=C1NC(C2=C1C(=O)C=3C=CC=CC3N2C)C(C)CC,O=C(N1CCC(C2=NC=3C=C(C=CC3O2)C)C1)C4CC4,O=C(C=1C=CC=2NC=3C(=NCCO)CCCC3C2C1)C,O=C(N)C(=CCC1=CC=C2C(=C1)NC(=O)C2=C(C)C)C,O=C(NN(C=1C=CC=C(OC)C1)C)CC=2C=CC=CC2,O=C(NN(C1=CC=C(OC)C=C1)C)CC=2C=CC=CC2,O=C(NCC=1C=CC=CC1)NCC2=CC=C(OC)C=C2,O=C(C=1OC=CC1)N2CCN(CC=3C=CC=CC3)CC2,O=C(N1CC=2C=3C=C(OC)C=CC3NC2CC1)C4CC4,O=C1C2=C(N=C3N1CCCCC3)C=CC(O)=C2CC=C,O=CC=C1CCC2C(C)(C)C(Cl)C(O)CC2(C)C1,O=C(NC=1C=CC=CC1OCC)NCC=2C=CC=CC2,O=C(O)C1NCC(=CCC=2C=CC=C3NC=C(C32)C1)C,O=C(O)C(=CC1C=2C=CC=C3NC=C(C32)CC1NC)C,O=C1N2CCC=3C=4C=C(OC)C=CC4NC3C2(C)CC1,O=S(=O)(NCC1N2CCC(C1)C(C#C)C2)CCC,OC1=C(CO)CN(C)C2CC3=CNC4=CC=CC(=C43)C12,O=C1C=C(C)C2(CCC(O)(C)C(Cl)C2)C(C)(C)C1,O=C1CC2(OC3(C)CCC2(CC3Cl)C(C)(C)C1)C,O=C(O)C1NC(C=C(C)C)C=2C=CC=C3NC=C(C32)C1,O=C1C=2C=C(OCC=C(C)C)C=CC2N=C3N1CCC3,O=C1C=C2CCC(CC2(C)C(C)C1)C(O)(C)CCl,O=C(NC(=C1C(=O)CC2C1C2(C)C)C)C3=NC=CC=C3,OCC1(O)C=C2C=3C=CC=C4NC=C(C43)CC2N(C)C1,ClC1=CC(=C(O)C=C1C)C(C)CCCC(O)(C)C,C=1C=CC=2C=C3C(=CC2C1)C=4C=CC=CC4C=C3C(C)C,C=1C=CC(=CC1)C=C(C=2C=CC=CC2)CC=3C=CC=CC3 827,827,827,827,827,827,827,827,827,827,827,827,827,827,827,827,827,827,827,827,827,827,827,827,827,827,827,827,827,827,827,827 1.0,0.0027265602939366487,0.0027231343013116465,0.002749430684934772,0.0026159065154122097,0.002592461032665594,0.002592746063425232,0.002520512205869649,0.002477366726111659,0.0024645991605158307,0.0024636190769615554,0.0024486694242606146,0.002485484594077114,0.0025742377111551275,0.0024645066436708254,0.0023553787142931316,0.002374148015863649,0.0024466976731408823,0.0024029747632536894,0.0024390356837500887,0.0022864532743762274,0.0023352246929497153,0.0022522082745998983,0.0022430175777387413,0.0023339841496446525,0.0022902769847433025,0.0022383038995713754,0.0022079972169891855,0.0022399945691036903,0.002084701934098388,0.0018356361662665351,0.0017416666966914122 1.0,0.9903743480176588,0.978732727294911,0.9376468612849136,0.9079570592060264,0.8762345145647866,0.643479796368762,0.5806722689169573,0.5781568810272824,0.3222480031358218,0.2824344507104656,0.2165082008911548,0.1620812884995507,0.1489464727062119,0.1217793814625087 InChI=1S/C12H18N2O2/c1-2-3-4-8-14-11(15)9-6-5-7-10(9)13-12(14)16/h2-8H2,1H3,(H,13,16),InChI=1S/C12H18N2O2/c1-10(14-8-3-5-12(14)16)6-9-13-7-2-4-11(13)15/h6,9-10H,2-5,7-8H2,1H3,InChI=1S/C12H18N2O2/c1-11(2)8-5-6-12(11,3)10(15)7-9(8)14(4)13-16/h7-8H,5-6H2,1-4H3,InChI=1S/C12H18N2O2/c1-4-12(2,3)14-10(15)8-6-5-7-9(8)13-11(14)16/h4-7H2,1-3H3,(H,13,16),InChI=1S/C12H18N2O2/c1-11(2)8-4-5-12(11,3)9(15)7(8)6-14-10(13)16/h6,8H,4-5H2,1-3H3,(H3,13,14,16),InChI=1S/C12H18N2O2/c1-11(16)13-7-3-2-4-8-14-9-5-6-12(14)10-15/h5-6,9-10H,2-4,7-8H2,1H3,(H,13,16),InChI=1S/C12H18N2O2/c1-4-13-10-6-9(12(15)16-3)7-11(8-10)14-5-2/h6-8,13-14H,4-5H2,1-3H3,InChI=1S/C12H18N2O2/c1-6-9-10-8(11(10,3)4)5-12(9,16)14(13-6)7(2)15/h8-10,16H,5H2,1-4H3,InChI=1S/C12H18N2O2/c1-14-6-9(8-15)5-10(7-14)11-3-2-4-12(16)13-11/h2-4,9-10,15H,5-8H2,1H3,(H,13,16),InChI=1S/C12H18N2O2/c1-4-5-6-7-11(15)14-10(3)8-9(2)12(13)16/h4-8,10H,1-3H3,(H2,13,16)(H,14,15),InChI=1S/C12H18N2O2/c13-8-4-5-9-14-12(15)16-10-11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-10,13H2,(H,14,15),InChI=1S/C12H18N2O2/c1-8-12(10-3-4-11(16)7-10)9(2)14(13-8)5-6-15/h3-4,10-11,15-16H,5-7H2,1-2H3,InChI=1S/C12H18N2O2/c1-9(14(3)4)10-6-5-7-11(8-10)16-12(15)13-2/h5-9H,1-4H3,(H,13,15),InChI=1S/C12H18N2O2/c15-9-13-11-5-1-2-6-12(14-10-16)8-4-3-7-11/h1-4,9-12H,5-8H2,(H,13,15)(H,14,16),InChI=1S/C10H23O3P/c1-4-7-8-9-10-14(11,12-5-2)13-6-3/h4-10H2,1-3H3 222.136827816,222.136827816,222.136827816,222.136827816,222.136827816,222.136827816,222.136827816,222.136827816,222.136827816,222.136827816,222.136827816,222.136827816,222.136827816,222.136827816,222.138481226 CNP0341883,CNP0270194,CNP0030410,CNP0371864,CNP0264946,CNP0353351,CNP0348728,CNP0111495,CNP0319154,CNP0351567,CNP0250690,CNP0087107,CNP0055201,CNP0044873,CNP0173940 C12H18N2O2,C12H18N2O2,C12H18N2O2,C12H18N2O2,C12H18N2O2,C12H18N2O2,C12H18N2O2,C12H18N2O2,C12H18N2O2,C12H18N2O2,C12H18N2O2,C12H18N2O2,C12H18N2O2,C12H18N2O2,C10H23O3P nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan O=C1NC2=C(C(=O)N1CCCCC)CCC2,O=C1N(C=CC(N2C(=O)CCC2)C)CCC1,O=NN(C1=CC(=O)C2(C)CCC1C2(C)C)C,O=C1NC2=C(C(=O)N1C(C)(C)CC)CCC2,O=C(N)NC=C1C(=O)C2(C)CCC1C2(C)C,O=CC1=CC=CN1CCCCCNC(=O)C,O=C(OC)C=1C=C(C=C(C1)NCC)NCC,O=C(N1N=C(C)C2C3C(CC12O)C3(C)C)C,O=C1C=CC=C(N1)C2CN(C)CC(CO)C2,O=C(N)C(=CC(NC(=O)C=CC=CC)C)C,O=C(OCC=1C=CC=CC1)NCCCCN,OCCN1N=C(C(=C1C)C2C=CC(O)C2)C,O=C(OC1=CC=CC(=C1)C(N(C)C)C)NC,O=CNC1CC=CCC(NC=O)CC=CC1,O=P(OCC)(OCC)CCCCCC 514,514,514,514,514,514,514,514,514,514,514,514,514,514,514 1.0,0.002305267060789107,0.0022854445658094746,0.002246834042113211,0.0021925804453725166,0.002171399942627528,0.001913722481205601,0.0018225906912736432,0.0018481944772859244,0.0014854831909710082,0.0014535320527654257,0.0013734786070578912,0.0013222982072994634,0.0012717805304108393,0.0012344881187497118 1.0,0.5460889376291971,0.4630156962229117,0.3985144448838285 InChI=1S/C27H44N4O3/c1-2-3-4-5-6-7-11-16-23(20-25(32)29-18-13-12-17-28)31-21-26(33)30-24(27(31)34)19-22-14-9-8-10-15-22/h8-10,14-15,23-24H,2-7,11-13,16-21,28H2,1H3,(H,29,32)(H,30,33),InChI=1S/C33H44O2/c1-27(2)15-11-18-30(5)21-13-23-31(6)22-12-19-28(3)16-9-10-17-29(4)20-14-24-32(7)25-26-33(34)35-8/h9-10,12-17,19-26H,11,18H2,1-8H3,InChI=1S/C33H44O2/c1-25(15-11-17-27(3)19-21-30(6)34)13-9-10-14-26(2)16-12-18-28(4)20-22-32-29(5)23-31(35)24-33(32,7)8/h9-22,31,35H,23-24H2,1-8H3,InChI=1S/C29H45NO4/c1-16-5-8-27-29(4,33)23-7-6-19-20(22(23)15-30(27)14-16)12-24-21(19)13-26(32)25-11-18(34-17(2)31)9-10-28(24,25)3/h16,18-25,27,33H,5-15H2,1-4H3/p+1 472.341341268,472.334130648,472.334130648,472.34213537209 CNP0436471,CNP0198482,CNP0250360,CNP0043997 C27H44N4O3,C33H44O2,C33H44O2,C29H46NO4+ Carboxylic acids and derivatives,nan,nan,Steroids and steroid derivatives O=C1NC(C(=O)N(C1)C(CC(=O)NCCCCN)CCCCCCCCC)CC=2C=CC=CC2,O=C(OC)C=CC(=CC=CC(=CC=CC=C(C=CC=C(C=CC=C(C)CCC=C(C)C)C)C)C)C,O=C(C=CC(=CC=CC(=CC=CC=C(C=CC=C(C=CC1=C(C)CC(O)CC1(C)C)C)C)C)C)C,O=C(OC1CCC2(C)C(C(=O)CC3C4CCC5C(C[NH+]6CC(C)CCC6C5(O)C)C4CC32)C1)C 1280,1280,1280,1280 1.0,0.05429323747134457,0.05548438912430539,0.0533366192022535 1.0,1.0,0.9384054145823928,0.9380669092423058,0.937422139682941 InChI=1S/C31H50NO5/c1-2-3-5-10-23-15-16-24(29(34)21-23)11-6-4-7-14-27(30(35)36)28(33)17-19-31(37)18-8-12-25(31)22-26-13-9-20-32-26/h9,13,15-16,20,23-25,27-29,33-34,37H,2-8,10-12,14,17-19,21-22H2,1H3,(H,35,36)/q-1,InChI=1S/C31H49NO5/c1-2-3-5-8-23-11-12-26(29(34)20-23)9-6-4-7-10-27(30(35)36)28(33)14-17-31(37)16-13-24(21-31)19-25-15-18-32-22-25/h11-12,15,18,22-24,26-29,33-34,37H,2-10,13-14,16-17,19-21H2,1H3/p+1,InChI=1S/C35H48O3/c1-31(23-36)17-18-32(2)19-20-34(4)28-12-11-25-21-26(38-30(37)24-9-7-6-8-10-24)13-15-33(25,3)27(28)14-16-35(34,5)29(32)22-31/h6-10,12,14,25-26,29,36H,11,13,15-23H2,1-5H3,InChI=1S/C31H49NO5/c1-17-6-7-28-18(2)22-9-11-31(35)24(23(22)16-32(28)15-17)13-25-26(31)14-29(37-20(4)34)27-12-21(36-19(3)33)8-10-30(25,27)5/h17-18,21-29,35H,6-16H2,1-5H3/p+1,InChI=1S/C30H48N2O5/c1-9-16(2)27(35)31-25-23(34)15-29(6)22-12-13-28(5)20(17(3)32(7)8)10-11-21(28)19(22)14-24-30(29,37-24)26(25)36-18(4)33/h9,17,19-26,34H,10-15H2,1-8H3,(H,31,35) 516.36944727991,516.36835012009,516.360345396,516.36835012009,516.356322636 CNP0006491,CNP0216067,CNP0249132,CNP0080674,CNP0145960 C31H50NO5-,C31H50NO5+,C35H48O3,C31H50NO5+,C30H48N2O5 nan,nan,Benzene and substituted derivatives,nan,nan O=C(O)C(CCCCCC1C=CC(CCCCC)CC1O)C(O)CCC2(O)CCCC2CC3=NC=C[CH-]3,O=C(O)C(CCCCCC1C=CC(CCCCC)CC1O)C(O)CCC2(O)CCC(CC=3C=N[CH+]C3)C2,O=C(OC1CCC2(C3=CCC4(C)C5CC(C)(CO)CCC5(C)CCC4(C3=CCC2C1)C)C)C=6C=CC=CC6,O=C(OC1CCC2(C)C(C1)C(OC(=O)C)CC3C2CC4C5C[NH+]6CC(C)CCC6C(C)C5CCC43O)C,O=C(NC1C(O)CC2(C)C3CCC4(C)C(CCC4C3CC5OC52C1OC(=O)C)C(N(C)C)C)C(=CC)C 1282,1282,1282,1282,1282 1.0,0.04768605709824004,0.04645047921890055,0.04930353422987687,0.047034035130648424 1.0,0.989489803265012,0.9477382942842792,0.9176669290581292,0.9002496896065739,0.7536111168234342,0.7420733740433554,0.7145745780879458,0.7041587732426554,0.6964941470071664,0.6948486392851358,0.6637861958258535,0.6536496513637292,0.6173230171587639,0.5991034140280289,0.5924513420583691,0.5618615967517272,0.5599781319174453,0.5599781319174453,0.5449046255191657,0.5308318430271485,0.5186697030757446,0.5186697030757446,0.4965490939195891,0.4941704389302725,0.3385290723343312,0.2128170208157249,0.1949738958335474,0.1909130492949519,0.190648293014389,0.1471155902621455,0.1288962470662377,0.1262518879445669,0.1113909982402019,0.1076367365357438,0.1076367365357438,0.0 InChI=1S/C16H13NO4/c1-17-11-6-4-3-5-9(11)14(18)10-7-12(19-2)15-16(13(10)17)21-8-20-15/h3-7H,8H2,1-2H3,InChI=1S/C16H13NO4/c1-17-10-6-4-3-5-9(10)14(18)13-11(17)7-12-15(16(13)19-2)21-8-20-12/h3-7H,8H2,1-2H3,InChI=1S/C13H17ClN2O3/c1-3-8(2)11(12(17)18)16-13(19)15-10-6-4-9(14)5-7-10/h4-8,11H,3H2,1-2H3,(H,17,18)(H2,15,16,19)/p-1,InChI=1S/C16H13NO4/c18-13(14-2-1-5-19-14)8-12-11-7-16-15(20-9-21-16)6-10(11)3-4-17-12/h1-2,5-8,17H,3-4,9H2,InChI=1S/C16H13NO4/c18-13-2-1-9(6-14(13)19)5-12-11-8-16(21)15(20)7-10(11)3-4-17-12/h1-4,6-8,18-21H,5H2,InChI=1S/C16H13NO4/c1-20-15(18)12-8-4-5-9-13(12)17-14-10-6-2-3-7-11(10)16(19)21-14/h2-9,14,17H,1H3,InChI=1S/C16H13NO4/c1-3-20-15(18)11-8-12-14(17-9(11)2)10-6-4-5-7-13(10)21-16(12)19/h4-8H,3H2,1-2H3,InChI=1S/C16H13NO4/c1-8-6-7-17-14-12(8)15(19)10-4-5-11(20-3)16(13(10)14)21-9(2)18/h4-7H,1-3H3,InChI=1S/C16H13NO4/c1-19-13-8-11-12(9-14(13)20-2)17-15(21-16(11)18)10-6-4-3-5-7-10/h3-9H,1-2H3,InChI=1S/C16H13NO4/c1-19-13-8-7-10(9-14(13)20-2)15-17-12-6-4-3-5-11(12)16(18)21-15/h3-9H,1-2H3,InChI=1S/C16H13NO4/c1-9(18)11-4-5-13-15(16(11)20)12(7-14(19)21-13)10-3-2-6-17-8-10/h2-6,8,12,20H,7H2,1H3,InChI=1S/C16H13NO4/c18-12-8-5-11(6-9-12)7-10-15(19)17-14-4-2-1-3-13(14)16(20)21/h1-10,18H,(H,17,19)(H,20,21),InChI=1S/C16H13NO4/c1-9(18)11-2-3-13-15(16(11)20)12(8-14(19)21-13)10-4-6-17-7-5-10/h2-7,12,20H,8H2,1H3,InChI=1S/C16H13NO4/c1-20-12-5-3-2-4-10(12)14-15(19)11-7-6-9(18)8-13(11)21-16(14)17/h2-8,18H,17H2,1H3,InChI=1S/C16H13NO4/c1-20-15-5-3-2-4-11(15)13-9-17-21-16(13)12-7-6-10(18)8-14(12)19/h2-9,18-19H,1H3,InChI=1S/C16H13NO4/c1-9-5-3-7-11(18)13(9)15-17-14-10(16(19)20-2)6-4-8-12(14)21-15/h3-8,18H,1-2H3,InChI=1S/C16H13NO4/c1-20-12-5-2-10(3-6-12)14-9-17-21-16(14)13-7-4-11(18)8-15(13)19/h2-9,18-19H,1H3,InChI=1S/C16H13NO4/c1-7-4-9-11(6-17-7)16(20)13-10(15(9)19)5-12(21-3)8(2)14(13)18/h4-6,18H,1-3H3,InChI=1S/C16H13NO4/c1-7-4-10-13(17-6-7)16(20)12-9(15(10)19)5-11(21-3)8(2)14(12)18/h4-6,18H,1-3H3,InChI=1S/C16H13NO4/c1-9-6-7-10(12(18)8-9)15-17-14-11(16(19)20-2)4-3-5-13(14)21-15/h3-8,18H,1-2H3,InChI=1S/C16H13NO4/c1-20-12-7-11-8(5-6-21-11)15-13(12)16(19)9-3-2-4-10(18)14(9)17-15/h2-7,9,14,17-18H,1H3,InChI=1S/C16H13NO4/c1-8-4-5-17-14-13(8)15(18)9-6-11(20-2)12(21-3)7-10(9)16(14)19/h4-7H,1-3H3,InChI=1S/C16H13NO4/c1-8-4-10-12(7-17-8)16(19)14-11(15(10)18)5-9(20-2)6-13(14)21-3/h4-7H,1-3H3,InChI=1S/C16H13NO4/c1-21-15-12(19)6-10-13-11(17-16(10)20)4-7-2-3-8(18)5-9(7)14(13)15/h2-3,5-6,11,18-19H,4H2,1H3,(H,17,20),InChI=1S/C16H13NO4/c1-21-15-12(19)6-9-13-10(17-16(9)20)5-8-7(14(13)15)3-2-4-11(8)18/h2-4,6,10,18-19H,5H2,1H3,(H,17,20),InChI=1S/C16H13NO4/c18-7-13(19)11-3-1-2-10-12-5-15-14(20-8-21-15)4-9(12)6-17-16(10)11/h1-6,13,18-19H,7-8H2,InChI=1S/C16H13NO4/c1-2-11-3-6-13(7-4-11)21-16(20)12-5-8-15(19)14(9-12)17-10-18/h2-10,19H,1H2,(H,17,18),InChI=1S/C16H13NO4/c1-21-15-8-6-13(7-9-15)16(18)10-5-12-3-2-4-14(11-12)17(19)20/h2-11H,1H3,InChI=1S/C16H13NO4/c1-9-7-12-14(16(20)17-9)11(8-13(18)19)15(21-12)10-5-3-2-4-6-10/h2-7H,8H2,1H3,(H,17,20)(H,18,19),InChI=1S/C13H17NO4S/c1-9(15)14-11(13(17)18)7-19-8-12(16)10-5-3-2-4-6-10/h2-6,11-12,16H,7-8H2,1H3,(H,14,15)(H,17,18),InChI=1S/C13H17NO4S/c1-13(2,18)10(16)4-7-3-8(15)5-9-12(7)14-11(17)6-19-9/h3,5,10,15-16,18H,4,6H2,1-2H3,(H,14,17),InChI=1S/C16H13NO4/c1-8-11-12(17(2)16(20)15(8)21-3)14(19)10-7-5-4-6-9(10)13(11)18/h4-7H,1-3H3,InChI=1S/C16H13NO4/c18-11(7-8-12-4-3-9-21-12)10-16(20)13-5-1-2-6-14(13)17-15(16)19/h1-9,20H,10H2,(H,17,19),InChI=1S/C16H13NO4/c1-21-14-9-17(12-3-2-4-13(19)15(12)14)16(20)10-5-7-11(18)8-6-10/h2-9,18-19H,1H3,InChI=1S/C16H13NO4/c18-11-5-1-9(2-6-11)13-14(16(21)17-15(13)20)10-3-7-12(19)8-4-10/h1-8,13-14,18-19H,(H,17,20,21),InChI=1S/C16H13NO4/c18-10-7-5-9(6-8-10)13-14(16(21)17-15(13)20)11-3-1-2-4-12(11)19/h1-8,13-14,18-19H,(H,17,20,21),InChI=1S/C9H12F7NO/c1-2-3-4-5-17-6(18)7(10,11)8(12,13)9(14,15)16/h2-5H2,1H3,(H,17,18) 283.084457896,283.084457896,283.08549363191,283.084457896,283.084457896,283.084457896,283.084457896,283.084457896,283.084457896,283.084457896,283.084457896,283.084457896,283.084457896,283.084457896,283.084457896,283.084457896,283.084457896,283.084457896,283.084457896,283.084457896,283.084457896,283.084457896,283.084457896,283.084457896,283.084457896,283.084457896,283.084457896,283.084457896,283.084457896,283.08782902400003,283.08782902400003,283.084457896,283.084457896,283.084457896,283.084457896,283.084457896,283.080711544 CNP0176278,CNP0279048,CNP0068427,CNP0415099,CNP0155081,CNP0206810,CNP0111550,CNP0413425,CNP0111989,CNP0402196,CNP0140315,CNP0107325,CNP0172012,CNP0064119,CNP0423159,CNP0430918,CNP0380436,CNP0242735,CNP0264910,CNP0436732,CNP0418265,CNP0103967,CNP0306283,CNP0272607,CNP0102868,CNP0160862,CNP0072501,CNP0107736,CNP0110310,CNP0148143,CNP0430911,CNP0270605,CNP0369408,CNP0407769,CNP0087158,CNP0338945,CNP0069524 C16H13NO4,C16H13NO4,C13H16ClN2O3-,C16H13NO4,C16H13NO4,C16H13NO4,C16H13NO4,C16H13NO4,C16H13NO4,C16H13NO4,C16H13NO4,C16H13NO4,C16H13NO4,C16H13NO4,C16H13NO4,C16H13NO4,C16H13NO4,C16H13NO4,C16H13NO4,C16H13NO4,C16H13NO4,C16H13NO4,C16H13NO4,C16H13NO4,C16H13NO4,C16H13NO4,C16H13NO4,C16H13NO4,C16H13NO4,C13H17NO4S,C13H17NO4S,C16H13NO4,C16H13NO4,C16H13NO4,C16H13NO4,C16H13NO4,C9H12F7NO Quinolines and derivatives,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Phenols,Isoquinolines and derivatives,nan,nan,nan,nan,nan,nan,Phenanthrenes and derivatives,nan,Depsides and depsidones,nan,nan,nan,nan,nan,nan,nan,Stilbenes,nan,nan 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244.121177752,244.121177752,244.121177752,244.121177752,244.121177752,244.121177752,244.121177752,244.121177752,244.121177752,244.121177752,244.121177752,244.121177752,244.121177752,244.121177752,244.121177752,244.121177752,244.121177752,244.121177752,244.121177752,244.121177752,244.121177752,244.121177752,244.121177752,244.121177752,244.121177752,244.121177752,244.121177752,244.121177752,244.121177752,244.121177752,244.121177752,244.121177752,244.121177752,244.121177752,244.121177752,244.12454888 CNP0353231,CNP0397473,CNP0369566,CNP0054448,CNP0315518,CNP0184686,CNP0080870,CNP0395528,CNP0124964,CNP0366142,CNP0109819,CNP0151285,CNP0067280,CNP0403082,CNP0341153,CNP0332623,CNP0014162,CNP0369825,CNP0054836,CNP0280975,CNP0320444,CNP0063831,CNP0204222,CNP0043147,CNP0231441,CNP0369161,CNP0378936,CNP0108818,CNP0166361,CNP0394689,CNP0349907,CNP0364698,CNP0189944,CNP0348280,CNP0349325,CNP0076178 C14H16N2O2,C14H16N2O2,C14H16N2O2,C14H16N2O2,C14H16N2O2,C14H16N2O2,C14H16N2O2,C14H16N2O2,C14H16N2O2,C14H16N2O2,C14H16N2O2,C14H16N2O2,C14H16N2O2,C14H16N2O2,C14H16N2O2,C14H16N2O2,C14H16N2O2,C14H16N2O2,C14H16N2O2,C14H16N2O2,C14H16N2O2,C14H16N2O2,C14H16N2O2,C14H16N2O2,C14H16N2O2,C14H16N2O2,C14H16N2O2,C14H16N2O2,C14H16N2O2,C14H16N2O2,C14H16N2O2,C14H16N2O2,C14H16N2O2,C14H16N2O2,C14H16N2O2,C11H20N2O2S nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Carboxylic acids and derivatives,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Benzodioxanes,nan O=C1NCC(O)CC1CC2=CNC=3C=CC=CC32,O=C(O)C=1C=CC=C2NC=C(C21)CN3CCCC3,O=C1C=C(C=2C=C(C(=CC2N1)NC(=O)CC)C)C,ON=C(C=CC1=CC=C(C=C1)C=CC(=NO)C)C,O=C1NC(=CN=C1C(C)C)CC2=CC=C(O)C=C2,O=C1NC(C(=O)N2CCCC12)CC=3C=CC=CC3,O=C1C(=CC)NC(=O)C(N1C)CC=2C=CC=CC2,O=C(N1CC=2C=3C=C(OC)C=CC3NC2CC1)C,O=C(N1CC=2C=3C=CC=CC3NC2CC1)COC,O=C(OCC)N1CC=2C=3C=CC=CC3NC2CC1,O=C(OCC)C1NCC=2NC=3C=CC=CC3C2C1,O=C(OC)C1N(C)CC=2NC=3C=CC=CC3C2C1,N#CC(=CC1=CC=C(C=C1)N(C)C)C(=O)OCC,O=C(OC)C1NC(C=2NC=3C=CC=CC3C2C1)C,O=C(OC)C1(NCCC=2C=3C=CC=CC3NC21)C,O=C(NC=1C=CC=2N=C(C(=C(O)C2C1)CC)C)C,O=C(N1CCC(C2=NC=3C=C(C=CC3O2)C)C1)C,O=C1N2CCCC2C(=O)N(CC=3C=CC=CC3)C1,O=C(OCC)C1=NN(C(=C1)C)CC=2C=CC=CC2,O=C(OC(C)(C)C)N1C=CC=C1C=2C=NC=CC2,O=C1C=2C=CC=CC2NC(O)C3N1CC(=CC)C3,O=C(OCC)C1=CN=CN1C(C=2C=CC=CC2)C,O=C(C)CC1=C2C=CC=CC2=NC3N1CCC3O,O(C=1C=C(C=CC1N)C2=CC=C(N)C(OC)=C2)C,O=C(C)CC1C=2C=CC=CC2N=C3N1CCC3O,O=C(N(C(=O)C)CCC1=CNC=2C=CC=CC21)C,O=C1C2=CC(N)=CC=C2NC(=C1CCC(=O)C)C,O=C1C=2C=C(OCCC)C=CC2N=C3N1CCC3,O=C1C=2C=C(OC(C)C)C=CC2N=C3N1CCC3,O=C1C=2C=C(OC)C=CC2N=C3N1CCCCC3,O=C(O)C1NC(C=2NC=3C=CC=CC3C2C1)CC,O=C(O)C1NC(C=2NC=3C=CC=CC3C2C1)(C)C,O=C1C=2C=CC=C(OC)C2N=C3N1CCCCC3,O=C(C=C)N1CC2C3=CC=CC(=O)N3CC(C1)C2,N=1C=CN(C1CC2OC=3C=CC=CC3OC2)CC,O=S(=O)(NCC1N2CCC(C1)C(C=C)C2)C 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284.12598836,284.127325752,284.12598836,284.12598836,284.12598836,284.12598836,284.127325752,284.127325752,284.12598836,284.127325752,284.12598835999995,284.12598836,284.12598836,284.12598836,284.12598836,284.12598836,284.12598836,284.12598836,284.12598836,284.12598835999995,284.12598836,284.12598836,284.12598836,284.12598836,284.12598836,284.12598836,284.12598836,284.12598836,284.12598836,284.12598836,284.131348512,284.12488114,284.131348512,284.131348512,284.131348512,284.131348512,284.131348512 CNP0186746,CNP0406576,CNP0000036,CNP0243725,CNP0197106,CNP0147693,CNP0134354,CNP0429543,CNP0197336,CNP0368115,CNP0355394,CNP0146670,CNP0212250,CNP0158079,CNP0206481,CNP0354211,CNP0336021,CNP0192192,CNP0116702,CNP0135392,CNP0238465,CNP0169366,CNP0239959,CNP0073173,CNP0204561,CNP0256389,CNP0254411,CNP0379747,CNP0323059,CNP0131391,CNP0415376,CNP0041738,CNP0124905,CNP0032249,CNP0242768,CNP0022903,CNP0247071 C14H20O6,C15H16N4O2,C14H20O6,C14H20O6,C14H20O6,C14H20O6,C15H16N4O2,C15H16N4O2,C14H20O6,C15H16N4O2,C14H20O6,C14H20O6,C14H20O6,C14H20O6,C14H20O6,C14H20O6,C14H20O6,C14H20O6,C14H20O6,C14H20O6,C14H20O6,C14H20O6,C14H20O6,C14H20O6,C14H20O6,C14H20O6,C14H20O6,C14H20O6,C14H20O6,C14H20O6,C20H16N2,C13H15F3N4,C20H16N2,C20H16N2,C20H16N2,C20H16N2,C20H16N2 nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Fatty Acyls,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Azoles,nan,nan,nan,nan,nan O=C1OC(C)CC(O)C(O)C=CC(=O)OC(C)CC=C1,O=C(NCCC=1N=CNC1)CN2C(=O)C=3C=CC=CC3C2,O=C(OC1C(=CC(=O)C(C)C1O)C2OC2C(O)(C)C)C,O=C(OC1C(O)C(=CC(=O)C1C)C2OC2C(O)(C)C)C,O=C1OC(C)CCC(O)C=CC(=O)OC(C)C(O)C=C1,O=C(OC1CC(=O)CCCC(O)C(=O)OC1C)C=CC,O=C(NCCC=1N=CNC1)C2=CC=3C=C(OC)C=CC3N2,O=C1NC(C(=O)NC1CC=2C=CC=CC2)CC3=CN=CN3,O=C(OC1C=CC(O)C(O)CCC(=O)OC1C)C=CC,N=1C=NC(=C2NC=3C=CC=CC3C12)N(C)CC4OCCO4,O=C(O)C1(OC(=O)C(O1)(C)CCC(=O)CCC=CC)C,O=C(OC1(C(=O)C=C(OC)C(O)(C1=O)C)C)C(C)CC,O=C1OC(CC=C1)CC(OC(=O)C)CC(OC(=O)C)C,O=C(OC(C(O)CO)C(O)CC1=CC=C(OC)C=C1)C,O=C1C=C(OC(=C1O)C(CC(=O)OCC)C(C)C)CO,OC=1C=C(C=C(OC2OC(C)C(O)C(O)C2O)C1C)C,O=C(OC(C(O)C1=CC=C(OC)C=C1)C(O)CCO)C,OC1C(OC2=CC(OC)=CC(=C2)C)OC(C)C(O)C1O,O=C(OC1C(=O)CC(O)CCC(=O)OC(C)C1)C=CC,O=C1OOC2(C)C(C)C3(O)OC42C(O)CC(C)C4(C1)C3,O=C1C2=C(CC(O)C1(O)C)C(OC)C3(OC2)OCCC3,OCC1OC(OC(C=2C=CC=CC2)C)C(O)C(O)C1O,O=C1C=C(OC(=C1O)C(CC(=O)OC)C(C)C)COC,O=C1OC(C(=O)O)CC(=O)C1=C(O)CCCCCCC,OCC1OC(OCCC=2C=CC=CC2)C(O)C(O)C1O,O=C1OC(=C(C(OC)=C1)CO)CC(OC(=O)C)CCC,OCC1OC(OC2=CC(=CC=C2C)C)C(O)C(O)C1O,OCC1OC(OC2=CC=C(C(=C2)C)C)C(O)C(O)C1O,O=C(OC(C)C(O)C1=CC(OC)=C(OC)C=C1OC)C,OCC=CC=1C=C(OC)C(OC(CO)CO)=C(OC)C1,N=1C=2C=CC=CC2C(=CC1C)C=3C=C(N=C4C=CC=CC43)C,FC(F)(F)C1=NN=NN1C=C2C3CC4CC2CC(C3)C4,N1=C(C=2C=CC=CC2)C3=CC=CC3=C(C=4C=CC=CC4)N1C,N=1C(=CN2C=CC=C(C12)C)C3=CC=C(C=C3)C=4C=CC=CC4,N=1C(=CN2C=C(C=CC12)C)C=3C=CC(=CC3)C=4C=CC=CC4,N=1C(=CN2C=CC(=CC12)C)C3=CC=C(C=C3)C=4C=CC=CC4,C=1C=CC2=C(C1)C3=CN2C(C3)C4N5C=C(C=6C=CC=CC65)C4 228,228,228,228,228,228,228,228,228,228,228,228,228,228,228,228,228,228,228,228,228,228,228,228,228,228,228,228,228,228,228,228,228,228,228,228,228 1.0,0.004619409651205614,0.004522785294619222,0.004525063130157441,0.004483183644639714,0.0044588310429297924,0.004652036528904635,0.004496470880430024,0.004428102435206767,0.0044989197169509245,0.004367060760539744,0.004268707991016348,0.004229043060273232,0.0043059046495888854,0.004235007943278445,0.004285399923227137,0.004253895623368021,0.004207989046976616,0.004011608797844309,0.003933487855829026,0.00392511718365021,0.0038798961525114534,0.003915353426854183,0.00381064143986098,0.0038284227316624842,0.0038200596533367174,0.0038136476254068425,0.003807093325258556,0.0037965484644149547,0.003644792875227956,0.0030166370630538603,0.0027078744856604037,0.0027562595877950137,0.002708735566556086,0.002704030777209705,0.002669175678788053,0.002437064610865276 1.0,0.9668805308174472,0.6464280704137256 InChI=1S/C38H65NO9/c1-7-8-9-10-11-23-20-48-33(22(23)3)34(45)37(6,46)28-13-16-38(47)29-24(12-15-35(28,38)4)36(5)25(14-17-40)31(43)27(42)18-26(36)32(44)30(29)39-19-21(2)41/h21-28,31,33-34,39-43,45-47H,7-20H2,1-6H3,InChI=1S/C38H65NO9/c1-9-22(19(2)3)11-10-20(4)30-27(47-36-31(39-21(5)41)34(45)35(46-8)28(18-40)48-36)17-25-29-24(13-15-38(25,30)7)37(6)14-12-23(42)16-26(37)32(43)33(29)44/h19-20,22-24,26-28,30-36,40,42-45H,9-18H2,1-8H3,(H,39,41),InChI=1S/C41H62N2O6/c1-6-16-40(47,35-34(49-35)38(5,46)36(2,3)17-11-25-15-21-43-33(42)22-25)32-14-20-41(48)29-24-31(45)30-23-27(44)12-19-39(30,26-9-7-8-10-26)28(29)13-18-37(32,41)4/h15,21-22,24,26-28,30,32,34-35,44,46-48H,6-14,16-20,23H2,1-5H3,(H2,42,43)/p+1 679.46593266,679.4659326599999,679.4680641560901 CNP0098089,CNP0433672,CNP0134823 C38H65NO9,C38H65NO9,C41H63N2O6+ nan,nan,nan O=C1C(NCC(O)C)=C2C(CCC3(C)C(CCC23O)C(O)(C)C(O)C4OCC(CCCCCC)C4C)C5(C)C1CC(O)C(O)C5CCO,O=C(NC1C(OC(CO)C(OC)C1O)OC2CC3=C4C(O)C(O)C5CC(O)CCC5(C)C4CCC3(C)C2C(C)CCC(CC)C(C)C)C,O=C1C=C2C(CCC3(C)C(CCC23O)C(O)(CCC)C4OC4C(O)(C)C(C)(C)CCC5=CC=[NH+]C(N)=C5)C6(CCC(O)CC16)C7CCCC7 1447,1447,1447 0.9618294962610676,1.0,0.803783428116883 1.0 InChI=1S/C34H48O13/c1-17-28(46-19(3)37)29(42-5)27(39)30(44-17)47-21-6-9-32(16-35)26-23(7-10-33(32,40)13-21)34(41)11-8-22(20-12-25(38)43-15-20)31(34,4)14-24(26)45-18(2)36/h12,16-17,21-24,26-30,39-41H,6-11,13-15H2,1-5H3/t17?,21-,22+,23?,24+,26?,27?,28?,29?,30?,31+,32-,33-,34-/m0/s1 CCMSLIB00004706026 Steroids and steroid derivatives COC1C(O)C(O[C@H]2CC[C@]3(C=O)C4C(CC[C@]3(O)C2)[C@@]2(O)CC[C@H](C3=CC(=O)OC3)[C@@]2(C)C[C@H]4OC(C)=O)OC(C)C1OC(C)=O 1451 1.0 1.0,0.969133608400817,0.9550016718052906,0.9358457539972308,0.917721911705805,0.9145178522578944,0.902700775415435,0.900748855561606,0.9001628246015109,0.8783497294107464,0.8734655302537089,0.8727899796150193,0.8703050379836955,0.8642354013808661,0.8607601897492771,0.853959897092348,0.8490320935776398,0.8476371126701057,0.847057899274011,0.8361225873585869,0.8200416981657727,0.8117925529166858,0.7387662062766174,0.6835184524130408,0.6769707327137777,0.6682019845618135,0.6682019845618135,0.6580754106558749,0.650761901237539,0.6466109427404748,0.6341727250355107,0.6129766706071132,0.5945253677236141,0.5932504330340074,0.590922398042161,0.5654860835286355,0.4289756268522187 InChI=1S/C11H16N2O2S/c1-6(2)7-4-11(3,15-9(7)14)8-5-16-10(12)13-8/h5-7H,4H2,1-3H3,(H2,12,13),InChI=1S/C14H12N2O2/c1-8(17)13-14-12(11(18-2)7-15-13)9-5-3-4-6-10(9)16-14/h3-7,16H,1-2H3,InChI=1S/C14H12N2O2/c1-2-8-7-16-13(15)12-11(8)9-5-3-4-6-10(9)18-14(12)17/h3-7H,2H2,1H3,(H2,15,16),InChI=1S/C14H12N2O2/c1-8-13-10(7-12(15-8)14(17)18-2)9-5-3-4-6-11(9)16-13/h3-7,16H,1-2H3,InChI=1S/C14H12N2O2/c1-8(17)13-14-11(5-6-15-13)10-4-3-9(18-2)7-12(10)16-14/h3-7,16H,1-2H3,InChI=1S/C14H12N2O2/c1-3-8-14-13(11(18-2)7-15-8)12-9(16-14)5-4-6-10(12)17/h3-7,16-17H,1H2,2H3,InChI=1S/C14H12N2O2/c1-3-9-14-12(10(17)7-15-9)8-5-4-6-11(18-2)13(8)16-14/h3-7,16-17H,1H2,2H3,InChI=1S/C14H12N2O2/c1-10-2-4-11(5-3-10)15-16-12-6-8-13(17)14(18)9-7-12/h2-9H,1H3,(H,17,18),InChI=1S/C14H12N2O2/c1-3-9-14-12(11(18-2)7-15-9)8-5-4-6-10(17)13(8)16-14/h3-7,16-17H,1H2,2H3,InChI=1S/C14H12N2O2/c1-2-10-13-9(7-12(15-10)14(17)18)8-5-3-4-6-11(8)16-13/h3-7,16H,2H2,1H3,(H,17,18),InChI=1S/C11H16N2O2S/c14-10-5-12(8-3-1-2-4-8)11(15)9-6-16-7-13(9)10/h8-9H,1-7H2,InChI=1S/C14H12N2O2/c17-8-1-2-9-10-5-6-15-11-3-4-13(18)16(14(10)11)12(9)7-8/h1-2,7,17H,3-6H2,InChI=1S/C14H12N2O2/c1-18-8-12(17)14-13-10(6-7-15-14)9-4-2-3-5-11(9)16-13/h2-7,16H,8H2,1H3,InChI=1S/C14H12N2O2/c1-10-2-3-13-12(6-10)11(7-14(17)18-13)8-16-5-4-15-9-16/h2-7,9H,8H2,1H3,InChI=1S/C14H12N2O2/c17-10-7-5-9(6-8-10)13-15-12-4-2-1-3-11(12)14(18)16-13/h1-8,13,15,17H,(H,16,18),InChI=1S/C14H12N2O2/c17-8-1-2-9-10-3-5-15-13-12(18)4-6-16(14(10)13)11(9)7-8/h1-2,7,17H,3-6H2,InChI=1S/C14H12N2O2/c1-2-18-14(17)12-7-10-9-5-3-4-6-11(9)16-13(10)8-15-12/h3-8,16H,2H2,1H3,InChI=1S/C14H12N2O2/c1-2-18-14(17)12-7-10-9-5-3-4-6-11(9)16-13(10)8-15-12/h3-8,15H,2H2,1H3,InChI=1S/C14H12N2O2/c1-2-18-14(17)12-8-10-11(16-12)6-5-9-4-3-7-15-13(9)10/h3-8,16H,2H2,1H3,InChI=1S/C14H12N2O2/c1-2-18-14(17)13-12-10(7-8-15-13)9-5-3-4-6-11(9)16-12/h3-8,16H,2H2,1H3,InChI=1S/C14H12N2O2/c1-17-11-7-3-5-9-13(11)14-10(16-15-9)6-4-8-12(14)18-2/h3-8H,1-2H3,InChI=1S/C14H12N2O2/c17-13(18)6-5-12-14-10(7-8-15-12)9-3-1-2-4-11(9)16-14/h1-4,7-8,16H,5-6H2,(H,17,18),InChI=1S/C14H12N2O2/c1-17-13-7-11-12(8-14(13)18-2)16-10-6-4-3-5-9(10)15-11/h3-8H,1-2H3,InChI=1S/C14H12N2O2/c17-10-12-1-5-13(6-2-12)16-15-9-11-3-7-14(18)8-4-11/h1-10,16,18H,InChI=1S/C14H12N2O2/c17-7-9-3-1-5-11-13(9)16-12-6-2-4-10(8-18)14(12)15-11/h1-6,17-18H,7-8H2,InChI=1S/C14H12N2O2/c1-17-9-3-5-11-13(7-9)15-12-6-4-10(18-2)8-14(12)16-11/h3-8H,1-2H3,InChI=1S/C14H12N2O2/c1-17-9-6-7-10-12(8-9)16-14-11(15-10)4-3-5-13(14)18-2/h3-8H,1-2H3,InChI=1S/C14H12N2O2/c1-17-11-7-3-5-9-13(11)15-10-6-4-8-12(18-2)14(10)16-9/h3-8H,1-2H3,InChI=1S/C14H12N2O2/c17-13(11-7-3-4-8-15-11)12-9-5-1-2-6-10(9)16-14(12)18/h1-8,12-13,17H,(H,16,18),InChI=1S/C14H12N2O2/c17-13-8-4-1-2-5-9(8)15-12-11(13)10-6-3-7-16(10)14(12)18/h1-2,4-5,10H,3,6-7H2,(H,15,17),InChI=1S/C14H12N2O2/c17-13-8-4-1-2-5-9(8)15-12-10-6-3-7-16(10)14(18)11(12)13/h1-2,4-5,10H,3,6-7H2,(H,15,17),InChI=1S/C14H12N2O2/c17-14(16-10-5-6-11(8-10)18-16)13-7-9-3-1-2-4-12(9)15-13/h1-7,10-11,15H,8H2,InChI=1S/C9H13ClN6/c1-4-12-7-13-6(10)14-8(15-7)16-9(2,3)5-11/h4H2,1-3H3,(H2,12,13,14,15,16),InChI=1S/C14H12N2O2/c15-14-10-13(16(17)18)9-8-12(14)7-6-11-4-2-1-3-5-11/h1-10H,15H2,InChI=1S/C14H12N2O2/c15-13-9-8-12(14(10-13)16(17)18)7-6-11-4-2-1-3-5-11/h1-10H,15H2,InChI=1S/C11H16N2O2S/c12-11-5-3-10(4-6-11)9-16(14,15)13-7-1-2-8-13/h3-6H,1-2,7-9,12H2,InChI=1S/C10H8N8/c1-17-9-7(4-15-17)10(14-5-13-9)18-8(12)6(2-11)3-16-18/h3-5H,12H2,1H3 240.093248752,240.089877624,240.089877624,240.089877624,240.089877624,240.089877624,240.089877624,240.089877624,240.089877624,240.089877624,240.093248752,240.089877624,240.089877624,240.089877624,240.089877624,240.089877624,240.089877624,240.089877624,240.089877624,240.089877624,240.089877624,240.089877624,240.089877624,240.089877624,240.089877624,240.089877624,240.089877624,240.089877624,240.089877624,240.089877624,240.089877624,240.089877624,240.089022096,240.089877624,240.089877624,240.093248752,240.087192256 CNP0369699,CNP0107516,CNP0062413,CNP0179829,CNP0171398,CNP0191190,CNP0079370,CNP0367968,CNP0191983,CNP0235882,CNP0210213,CNP0210195,CNP0410952,CNP0131794,CNP0364854,CNP0236091,CNP0326787,CNP0120660,CNP0392659,CNP0229326,CNP0385590,CNP0314622,CNP0142443,CNP0412864,CNP0229763,CNP0032799,CNP0216602,CNP0260396,CNP0062501,CNP0253138,CNP0359164,CNP0071200,CNP0174158,CNP0131173,CNP0080031,CNP0144433,CNP0196487 C11H16N2O2S,C14H12N2O2,C14H12N2O2,C14H12N2O2,C14H12N2O2,C14H12N2O2,C14H12N2O2,C14H12N2O2,C14H12N2O2,C14H12N2O2,C11H16N2O2S,C14H12N2O2,C14H12N2O2,C14H12N2O2,C14H12N2O2,C14H12N2O2,C14H12N2O2,C14H12N2O2,C14H12N2O2,C14H12N2O2,C14H12N2O2,C14H12N2O2,C14H12N2O2,C14H12N2O2,C14H12N2O2,C14H12N2O2,C14H12N2O2,C14H12N2O2,C14H12N2O2,C14H12N2O2,C14H12N2O2,C14H12N2O2,C9H13ClN6,C14H12N2O2,C14H12N2O2,C11H16N2O2S,C10H8N8 nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Diazanaphthalenes,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Stilbenes,nan,nan,nan O=C1OC(C=2N=C(SC2)N)(C)CC1C(C)C,O=C(C1=NC=C(OC)C=2C=3C=CC=CC3NC12)C,O=C1OC=2C=CC=CC2C=3C(=CN=C(N)C13)CC,O=C(OC)C=1N=C(C=2NC=3C=CC=CC3C2C1)C,O=C(C1=NC=CC=2C=3C=CC(OC)=CC3NC12)C,OC1=CC=CC=2NC=3C(=NC=C(OC)C3C12)C=C,OC1=CN=C(C=C)C=2NC=3C(OC)=CC=CC3C12,O=C1C=CC(N=NC2=CC=C(C=C2)C)=CC=C1O,OC1=CC=CC2=C1NC=3C(=NC=C(OC)C23)C=C,O=C(O)C=1N=C(C=2NC=3C=CC=CC3C2C1)CC,O=C1N2CSCC2C(=O)N(C1)C3CCCC3,O=C1N2C=3C=C(O)C=CC3C4=C2C(=NCC4)CC1,O=C(C1=NC=CC=2C=3C=CC=CC3NC12)COC,O=C1OC=2C=CC(=CC2C(=C1)CN3C=NC=C3)C,O=C1NC(NC=2C=CC=CC12)C3=CC=C(O)C=C3,O=C1C2=NCCC=3C=4C=CC(O)=CC4N(C23)CC1,O=C(OCC)C1=NC=C2NC=3C=CC=CC3C2=C1,O=C(OCC)C1=CC=2C(N=C3C=CC=CC32)=CN1,O=C(OCC)C1=CC=2C=3N=CC=CC3C=CC2N1,O=C(OCC)C1=NC=CC=2C=3C=CC=CC3NC12,N=1N=C2C=CC=C(OC)C2=C3C1C=CC=C3OC,O=C(O)CCC1=NC=CC=2C=3C=CC=CC3NC21,N1=C2C=CC=CC2=NC3=CC(OC)=C(OC)C=C13,O=CC1=CC=C(C=C1)NN=CC2=CC=C(O)C=C2,OCC1=CC=CC2=NC=3C(N=C21)=CC=CC3CO,N=1C2=CC=C(OC)C=C2N=C3C=CC(OC)=CC13,N=1C2=CC=C(OC)C=C2N=C3C1C=CC=C3OC,N=1C2=CC=CC(OC)=C2N=C3C=CC=C(OC)C13,O=C1NC=2C=CC=CC2C1C(O)C3=NC=CC=C3,O=C1C=2C=CC=CC2NC=3C(=O)N4CCCC4C13,O=C1C=2C=CC=CC2NC3=C1C(=O)N4CCCC34,O=C(C1=CC=2C=CC=CC2N1)N3OC4C=CC3C4,N#CC(NC=1N=C(Cl)N=C(N1)NCC)(C)C,O=[N+]([O-])C1=CC=C(C=CC=2C=CC=CC2)C(N)=C1,O=[N+]([O-])C1=CC(N)=CC=C1C=CC=2C=CC=CC2,O=S(=O)(N1CCCC1)CC2=CC=C(N)C=C2,N#CC=1C=NN(C2=NC=NC3=C2C=NN3C)C1N 497,497,497,497,497,497,497,497,497,497,497,497,497,497,497,497,497,497,497,497,497,497,497,497,497,497,497,497,497,497,497,497,497,497,497,497,497 0.6053740000549306,0.6494847220176372,0.6039858163902441,0.6553240189001739,0.6438214457426389,0.6145670958405731,0.6141938595326362,0.575955589804096,0.6108809512077271,0.6332539687826565,0.5631207499006754,0.5819529111487338,0.6265282127306594,0.5711116956827326,0.5731139672857997,0.5738469261189577,0.6261026279865631,1.0,0.595400689053294,0.6129677608820495,0.5528624742155936,0.5839431749985763,0.5434304767340598,0.5124222990049033,0.5422802910679337,0.5224899300055491,0.5252811107894657,0.5233778502857133,0.5063490483015616,0.5288940284955791,0.5233031352006271,0.5155935706751886,0.47924066749855904,0.48265515312441754,0.48248009777758,0.473255118447737,0.43604539431981637 1.0 InChI=1S/C13H11N3O/c1-14-13(17)11-6-9-8-4-2-3-5-10(8)16-12(9)7-15-11/h2-7,15H,1H3,(H,14,17) CCMSLIB00000084961 Indoles and derivatives CNC(=O)c1cc2c(c[nH]1)nc3ccccc32 508 1.0 1.0,0.9735746255273552,0.9650845913433856,0.9377462744143806,0.9131301990425166,0.9059019399382644,0.905361079687308,0.904605113687652,0.8879882604411319,0.8565310365537546,0.8541486727099847,0.8425778746493294,0.8412204539643848,0.8408621481669951,0.837657570092871,0.8287230307511925,0.8243021083604082,0.8242349253488942,0.8219588162307635,0.8124168284942983,0.7999500791962897,0.7885519512380275,0.787479669560817,0.7817744963792843,0.7776807767694627,0.7644690752275023,0.7612677878159848,0.7569149406318005,0.748540837036924,0.73572071668489,0.7346184739396173,0.7266837502208727,0.7132383444272884,0.7069330387697176,0.6965583178314992,0.6934885002609389,0.676967806442054,0.6657462472472511,0.6650737089770075,0.6640939059716997,0.6555530975514459,0.6098685335229193,0.5921744625070114,0.584057528008961,0.4632073259610368,0.4015533161026731 InChI=1S/C15H12N2O3/c1-20-14(18)8-13-15(19)17-12-7-10-5-3-2-4-9(10)6-11(12)16-13/h2-7H,8H2,1H3,(H,17,19),InChI=1S/C15H12N2O3/c1-8(18)13-14-10(7-12(17-13)15(19)20-2)9-5-3-4-6-11(9)16-14/h3-7,16H,1-2H3,InChI=1S/C15H12N2O3/c1-9(18)17-12-7-3-2-6-11(12)16-14-10(15(19)20)5-4-8-13(14)17/h2-8,16H,1H3,(H,19,20),InChI=1S/C15H12N2O3/c1-10(18)17-13-7-3-2-6-12(13)15(19)20-14(17)11-5-4-8-16-9-11/h2-9,14H,1H3,InChI=1S/C15H12N2O3/c1-20-15(19)12-13(11-7-4-8-16-11)17-10-6-3-2-5-9(10)14(12)18/h2-8,16H,1H3,(H,17,18),InChI=1S/C10H12N4O5/c15-1-3-7(16)8(17)9(19-3)5-4-6(14-13-5)10(18)12-2-11-4/h2-3,7-9,15-17H,1H2,(H,13,14)(H,11,12,18),InChI=1S/C15H12N2O3/c1-19-14(18)9-20-13-8-4-7-12-15(13)17-11-6-3-2-5-10(11)16-12/h2-8H,9H2,1H3,InChI=1S/C10H12N4O5/c11-1-4-2-14(10(18)13-8(4)12)9-7(17)6(16)5(3-15)19-9/h2,5-7,9,15-17H,3H2,(H2,12,13,18),InChI=1S/C15H12N2O3/c1-20-15(19)13-12(11-7-4-8-16-11)9-5-2-3-6-10(9)14(18)17-13/h2-8,16H,1H3,(H,17,18),InChI=1S/C15H12N2O3/c1-19-11-8-6-10(7-9-11)16-15-17-13-5-3-2-4-12(13)14(18)20-15/h2-9H,1H3,(H,16,17),InChI=1S/C15H12N2O3/c1-20-11-4-2-8-9-6-7-16-10-3-5-12(18)17(13(9)10)14(8)15(11)19/h2,4,6-7,19H,3,5H2,1H3,InChI=1S/C10H12N4O5/c15-2-5-4(16)1-6(19-5)14-3-11-8-7(14)9(17)13-10(18)12-8/h3-6,15-16H,1-2H2,(H2,12,13,17,18),InChI=1S/C15H12N2O3/c1-20-14-13(18)11-12-9(6-7-16-11)8-4-2-3-5-10(8)17(12)15(14)19/h2-7,13-14,18H,1H3,InChI=1S/C12H16N2O3S/c1-6-7(2)18-11(13-6)14-10(16)8-5-9(15)17-12(8,3)4/h8H,5H2,1-4H3,(H,13,14,16),InChI=1S/C15H12N2O3/c1-9-7-14(18)11(15(19)20-9)8-17-13-4-2-3-12-10(13)5-6-16-12/h2-8,16-17H,1H3,InChI=1S/C15H12N2O3/c1-19-12-8-7-11-14(13(12)15(18)20-2)17-10-6-4-3-5-9(10)16-11/h3-8H,1-2H3,InChI=1S/C15H12N2O3/c18-12-8-6-11(7-9-12)15(10-4-2-1-3-5-10)13(19)16-14(20)17-15/h1-9,18H,(H2,16,17,19,20),InChI=1S/C15H12N2O3/c1-19-12-8-7-9(15(18)20-2)13-14(12)17-11-6-4-3-5-10(11)16-13/h3-8H,1-2H3,InChI=1S/C15H12N2O3/c18-15-10-3-1-2-4-11(10)16-14(17-15)9-5-6-12-13(7-9)20-8-19-12/h1-7,14,16H,8H2,(H,17,18),InChI=1S/C15H12N2O3/c1-8-6-7-11(20-2)14-12(8)16-10-5-3-4-9(15(18)19)13(10)17-14/h3-7H,1-2H3,(H,18,19),InChI=1S/C10H12N4O5/c1-2-3-10(15)12-11-8-5-4-7(13(16)17)6-9(8)14(18)19/h4-6,11H,2-3H2,1H3,(H,12,15),InChI=1S/C10H12N4O5/c15-4-1-19-10(7(17)6(4)16)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-17H,1H2,(H,11,12,18),InChI=1S/C13H11N5O2/c1-18-12-10(6-16-18)11(14-7-15-12)17-9-4-2-3-8(5-9)13(19)20/h2-7H,1H3,(H,19,20)(H,14,15,17)/p-1,InChI=1S/C13H11N5O2/c1-18-12-10(6-16-18)11(14-7-15-12)17-9-4-2-8(3-5-9)13(19)20/h2-7H,1H3,(H,19,20)(H,14,15,17)/p-1,InChI=1S/C10H12N4O5/c15-1-4-5(2-16)19-9(4)14-3-11-6-7(14)12-10(18)13-8(6)17/h3-5,9,15-16H,1-2H2,(H2,12,13,17,18),InChI=1S/C15H12N2O3/c1-19-12-8-4-7-11-14(12)17-13-9(15(18)20-2)5-3-6-10(13)16-11/h3-8H,1-2H3,InChI=1S/C15H12N2O3/c1-19-12-8-4-7-11-14(12)17-10-6-3-5-9(13(10)16-11)15(18)20-2/h3-8H,1-2H3,InChI=1S/C15H12N2O3/c1-8(18)9-4-2-6-11-13(9)16-12-7-3-5-10(15(19)20)14(12)17-11/h2-8,18H,1H3,(H,19,20),InChI=1S/C12H15NO6/c14-8-5-19-11(10(16)9(8)15)13-7-3-1-6(2-4-7)12(17)18/h1-4,8-11,13-16H,5H2,(H,17,18)/p-1,InChI=1S/C15H12N2O3/c1-20-9-2-3-10-11-6-7-16(19)12-4-5-14(18)17(15(11)12)13(10)8-9/h2-3,6-8H,4-5H2,1H3,InChI=1S/C10H12N4O5/c15-2-5-6(16)7(17)9(19-5)14-3-12-4-1-11-10(18)13-8(4)14/h1,3,5-7,9,15-17H,2H2,(H,11,13,18),InChI=1S/C15H12N2O3/c1-20-8-2-3-9-11(6-8)17-13(19)5-4-10-15(17)14(9)12(18)7-16-10/h2-3,6-7,18H,4-5H2,1H3,InChI=1S/C15H12N2O3/c1-10-7-13(18)20-12-4-6-17(15(19)14(10)12)9-11-3-2-5-16-8-11/h2-8H,9H2,1H3,InChI=1S/C12H16N2O3S/c1-17-10-3-4-12-11(7-10)9(8-13-12)5-6-14-18(2,15)16/h3-4,7-8,13-14H,5-6H2,1-2H3,InChI=1S/C13H11F3N2O/c14-13(15,16)12(19)18-6-5-11-9(7-18)8-3-1-2-4-10(8)17-11/h1-4,17H,5-7H2,InChI=1S/C15H12N2O3/c1-20-11-5-2-9(3-6-11)14-16-13-7-4-10(18)8-12(13)15(19)17-14/h2-8,18H,1H3,(H,16,17,19),InChI=1S/C15H12N2O3/c1-9-6-15(18)20-14-7-10(2-3-11(9)14)19-13-4-5-17-8-12(13)16/h2-8H,16H2,1H3,InChI=1S/C10H12N4O5/c15-2-5-6(16)7(17)10(19-5)14-8-4(1-13-14)9(18)12-3-11-8/h1,3,5-7,10,15-17H,2H2,(H,11,12,18),InChI=1S/C12H16N2O3S/c15-8-14-11(7-18)12(17)13-6-5-9-1-3-10(16)4-2-9/h1-4,8,11,16,18H,5-7H2,(H,13,17)(H,14,15),InChI=1S/C12H16N2O3S/c13-9(7-18)11(15)14-10(12(16)17)6-8-4-2-1-3-5-8/h1-5,9-10,18H,6-7,13H2,(H,14,15)(H,16,17),InChI=1S/C10H12N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-17H,1H2,(H,11,12,18),InChI=1S/C15H12N2O3/c18-15(12-4-2-1-3-5-12)10-11-16-13-6-8-14(9-7-13)17(19)20/h1-11,16H,InChI=1S/C15H12N2O3/c1-2-9-20-11-7-8-14-15(10-11)17(19)13-6-4-3-5-12(13)16(14)18/h1,3-8,10,16-17H,9H2,InChI=1S/C12H16N2O3S/c1-13-5-4-10-7-14-12-3-2-9(6-11(10)12)8-18(15,16)17/h2-3,6-7,13-14H,4-5,8H2,1H3,(H,15,16,17),InChI=1S/C15H12N2O3/c1-4-12(18-7-1)10-16-15(14-6-3-9-20-14)17-11-13-5-2-8-19-13/h1-11,15H,InChI=1S/C15H12N2O3/c18-13(11-7-3-1-4-8-11)16-15(20)17-14(19)12-9-5-2-6-10-12/h1-10H,(H2,16,17,18,19,20) 268.084792244,268.084792244,268.084792244,268.084792244,268.084792244,268.08076948400003,268.084792244,268.08076948400003,268.084792244,268.084792244,268.084792244,268.08076948400003,268.084792244,268.088163372,268.084792244,268.084792244,268.084792244,268.084792244,268.084792244,268.084792244,268.08076948400003,268.08076948400003,268.08399813991,268.08399813991,268.08076948400003,268.084792244,268.084792244,268.084792244,268.08266074791004,268.084792244,268.08076948400003,268.084792244,268.084792244,268.088163372,268.082347632,268.084792244,268.084792244,268.08076948400003,268.088163372,268.088163372,268.08076948400003,268.084792244,268.084792244,268.088163372,268.084792244,268.084792244 CNP0000212,CNP0267452,CNP0228867,CNP0377059,CNP0241535,CNP0177990,CNP0018345,CNP0049127,CNP0160667,CNP0070613,CNP0170999,CNP0189568,CNP0177665,CNP0401534,CNP0104440,CNP0337234,CNP0397965,CNP0363364,CNP0365221,CNP0207830,CNP0127929,CNP0213536,CNP0025716,CNP0040275,CNP0288159,CNP0433634,CNP0247656,CNP0309991,CNP0328349,CNP0076608,CNP0293274,CNP0330846,CNP0415287,CNP0323872,CNP0366981,CNP0394265,CNP0251702,CNP0236254,CNP0237906,CNP0128256,CNP0330061,CNP0408049,CNP0247418,CNP0300743,CNP0259893,CNP0071021 C15H12N2O3,C15H12N2O3,C15H12N2O3,C15H12N2O3,C15H12N2O3,C10H12N4O5,C15H12N2O3,C10H12N4O5,C15H12N2O3,C15H12N2O3,C15H12N2O3,C10H12N4O5,C15H12N2O3,C12H16N2O3S,C15H12N2O3,C15H12N2O3,C15H12N2O3,C15H12N2O3,C15H12N2O3,C15H12N2O3,C10H12N4O5,C10H12N4O5,C13H10N5O2-,C13H10N5O2-,C10H12N4O5,C15H12N2O3,C15H12N2O3,C15H12N2O3,C12H14NO6-,C15H12N2O3,C10H12N4O5,C15H12N2O3,C15H12N2O3,C12H16N2O3S,C13H11F3N2O,C15H12N2O3,C15H12N2O3,C10H12N4O5,C12H16N2O3S,C12H16N2O3S,C10H12N4O5,C15H12N2O3,C15H12N2O3,C12H16N2O3S,C15H12N2O3,C15H12N2O3 nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Indoles and derivatives,nan,nan,nan,nan,nan,nan,Organooxygen compounds,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan 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0.9559722172305696,1.0,0.9146230496570661,0.9123656470970765,0.9616384129741382,0.8901256055673598,0.9101923839523135,0.8857857643872393,0.9638383991469243,0.8675787863498364,0.889920780833463,0.8566908528563053,0.878872906795215,0.8543805308922497,0.860653889528129,0.8920522404094283,0.8485738993491752,0.891779002042926,0.8553312735871698,0.8898950029247542,0.8331531018079441,0.8314794873884384,0.8368710012450103,0.834991285957064,0.8273645340127231,0.86545735434685,0.8658421100006822,0.8638460838687881,0.814245073145786,0.8328926312100206,0.8069155956192736,0.8321552711357555,0.8070330272383338,0.8130608702298103,0.8116406023661343,0.8276063348625466,0.7885793742468286,0.7765627133108265,0.7732298564851889,0.7738994764328522,0.7700478385829641,0.7503116287584228,0.7364698736955282,0.7566758653134396,0.6774850811234565,0.6507138262685165 1.0,0.9067062121023556,0.9005463345900613,0.8038592350998556,0.7414100457269439,0.6752370949170837,0.6180460613147079,0.6175198797092872,0.617386434162887,0.617386434162887,0.6065636728633691,0.5955954504432931,0.5115769608584649,0.5109114880752522,0.4641676410596271 InChI=1S/C12H9N3O/c1-8-11(9-2-4-14-5-3-9)6-10(7-13)12(16)15-8/h2-6H,1H3,(H,15,16),InChI=1S/C12H9N3O/c13-12(16)11-10-8(5-6-14-11)7-3-1-2-4-9(7)15-10/h1-6,15H,(H2,13,16),InChI=1S/C11H13FO3/c1-2-3-6-15-8-4-5-9(11(13)14)10(12)7-8/h4-5,7H,2-3,6H2,1H3,(H,13,14)/p-1,InChI=1S/C12H9N3O/c1-16-10-6-9(8-13)15-12(7-10)11-4-2-3-5-14-11/h2-7H,1H3,InChI=1S/C12H9N3O/c13-10-2-4-15-7-9-6-14-3-1-8(9)5-11(15)12(10)16/h1-6,13H,7H2,InChI=1S/C12H9N3O/c16-9-1-2-12-10(3-9)11(6-15-12)8-4-13-7-14-5-8/h1-7,15-16H,InChI=1S/C9H12N2O4/c1-10-5-6(3-4-7(12)13)8(14)11(2)9(10)15/h5H,3-4H2,1-2H3,(H,12,13)/p-1,InChI=1S/C14H12O2/c1-10(15)8-14(16)13-7-6-11-4-2-3-5-12(11)9-13/h2-9,15H,1H3/p-1,InChI=1S/C14H12O2/c1-10-2-4-11(5-3-10)12-6-8-13(9-7-12)14(15)16/h2-9H,1H3,(H,15,16)/p-1,InChI=1S/C14H12O2/c1-10-6-8-11(9-7-10)12-4-2-3-5-13(12)14(15)16/h2-9H,1H3,(H,15,16)/p-1,InChI=1S/C12H9N3O/c13-7-4-5-8-10(6-7)15-12-9(14-8)2-1-3-11(12)16/h1-6,16H,13H2,InChI=1S/C12H9N3O/c13-7-1-3-9-11(5-7)14-10-4-2-8(16)6-12(10)15-9/h1-6,16H,13H2,InChI=1S/C14H12O2/c15-14(16)13-9-5-4-8-12(13)10-11-6-2-1-3-7-11/h1-9H,10H2,(H,15,16)/p-1,InChI=1S/C11H14ClNO/c1-9(2)13(11(14)8-12)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3,InChI=1S/C14H12O2/c15-14(16)13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,13H,(H,15,16)/p-1 211.074561908,211.074561908,211.07759604391,211.074561908,211.074561908,211.074561908,211.07243041191,211.07645317191,211.07645317191,211.07645317191,211.074561908,211.074561908,211.07645317191,211.076391748,211.07645317191 CNP0158781,CNP0287687,CNP0055824,CNP0310828,CNP0121127,CNP0196516,CNP0124448,CNP0279229,CNP0055004,CNP0329981,CNP0354975,CNP0374177,CNP0253653,CNP0334543,CNP0259433 C12H9N3O,C12H9N3O,C11H12FO3-,C12H9N3O,C12H9N3O,C12H9N3O,C9H11N2O4-,C14H11O2-,C14H11O2-,C14H11O2-,C12H9N3O,C12H9N3O,C14H11O2-,C11H14ClNO,C14H11O2- nan,Harmala alkaloids,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan N#CC1=CC(C=2C=CN=CC2)=C(N=C1O)C,O=C(N)C1=NC=CC=2C=3C=CC=CC3NC12,O=C([O-])C1=CC=C(OCCCC)C=C1F,N#CC1=NC(=CC(OC)=C1)C2=NC=CC=C2,O=C1C(=N)C=CN2C1=CC=3C=CN=CC3C2,OC=1C=CC=2NC=C(C=3C=NC=NC3)C2C1,O=C([O-])CCC1=CN(C(=O)N(C1=O)C)C,O=C(C=C([O-])C)C=1C=CC=2C=CC=CC2C1,O=C([O-])C=1C=CC(=CC1)C2=CC=C(C=C2)C,O=C([O-])C=1C=CC=CC1C=2C=CC(=CC2)C,OC1=CC=CC2=NC3=CC=C(N)C=C3N=C12,OC=1C=CC2=NC3=CC(N)=CC=C3N=C2C1,O=C([O-])C=1C=CC=CC1CC=2C=CC=CC2,O=C(N(C=1C=CC=CC1)C(C)C)CCl,O=C([O-])C(C=1C=CC=CC1)C=2C=CC=CC2 593,593,593,593,593,593,593,593,593,593,593,593,593,593,593 0.9296196296686494,1.0,0.8337060724071447,0.8300611843746266,0.7725836875747693,0.8397618135532433,0.7110065040766442,0.7176679767969979,0.7253935377520988,0.728483484274906,0.7221819215902545,0.7171439090864808,0.6698252080484093,0.6607560713414875,0.6425722265529281 1.0,0.9752408483092204 InChI=1S/C10H22N2O2/c1-3-4-5-12(2)6-9-10(13)8(11)7-14-9/h8-10,13H,3-7,11H2,1-2H3,InChI=1S/C10H22N2O2/c1-10(2,3)14-9(13)12-8-6-4-5-7-11/h4-8,11H2,1-3H3,(H,12,13) 202.168127944,202.168127944 CNP0108568,CNP0332652 C10H22N2O2,C10H22N2O2 nan,nan OC1C(OCC1N)CN(C)CCCC,O=C(OC(C)(C)C)NCCCCCN 192,192 1.0,0.05692905255631368 1.0,0.9654670403907876 InChI=1S/C10H22N2O2/c1-3-4-5-12(2)6-9-10(13)8(11)7-14-9/h8-10,13H,3-7,11H2,1-2H3,InChI=1S/C10H22N2O2/c1-10(2,3)14-9(13)12-8-6-4-5-7-11/h4-8,11H2,1-3H3,(H,12,13) 202.168127944,202.168127944 CNP0108568,CNP0332652 C10H22N2O2,C10H22N2O2 nan,nan OC1C(OCC1N)CN(C)CCCC,O=C(OC(C)(C)C)NCCCCCN 209,209 1.0,0.0567525345638945 1.0,0.8841261706422039,0.7387479874555959,0.6666726827576186,0.6319022568063712,0.5019840635950135,0.4751957139771656,0.469190296952742,0.4276740909774327,0.4078806366794805,0.4078806366794805,0.1612451060529758 InChI=1S/C18H20Cl2O5/c1-17(18(23)5-3-4-6-18)8-10-7-11(25-9-12(21)24-2)14(19)15(20)13(10)16(17)22/h7,23H,3-6,8-9H2,1-2H3,InChI=1S/C18H20Cl2O5/c1-18(10-3-4-11(21)6-10)7-9-5-12(25-8-13(22)24-2)15(19)16(20)14(9)17(18)23/h5,10-11,21H,3-4,6-8H2,1-2H3,InChI=1S/C16H19ClN2O5S/c1-9(2)8-25(22,23)19-10(3)15-13(16(20)21)14(18-24-15)11-4-6-12(17)7-5-11/h4-7,9-10,19H,8H2,1-3H3,(H,20,21),InChI=1S/C18H20Cl2O5/c1-7-5-10(21)12-8(2)6-11(24-17(23)18(4,19)20)14-9(3)16(22)25-15(14)13(7)12/h5,9,11,13-15H,6H2,1-4H3,InChI=1S/C19H17NO6S/c1-27-10-15(18(22)23)20-17(21)9-25-11-6-7-13-12-4-2-3-5-14(12)19(24)26-16(13)8-11/h2-8,15H,9-10H2,1H3,(H,20,21)(H,22,23)/p-1,InChI=1S/C20H19O4PS/c1-17-12-14-20(15-13-17)26(22,23)24-16-25(21,18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-15H,16H2,1H3,InChI=1S/C24H15ClO3/c1-14-23-20(21(13-27-23)16-7-9-17(25)10-8-16)11-19-18(12-22(26)28-24(14)19)15-5-3-2-4-6-15/h2-13H,1H3,InChI=1S/C24H15ClO3/c1-14-11-20-23(18(12-21(26)28-20)15-5-3-2-4-6-15)24-22(14)19(13-27-24)16-7-9-17(25)10-8-16/h2-13H,1H3,InChI=1S/C17H23BrO5/c1-9(19)22-11-7-10-12(8-21-15(10)20)23-17(4)6-5-13(18)16(2,3)14(11)17/h7,11-14H,5-6,8H2,1-4H3,InChI=1S/C18H14N2O8/c21-14-6-9-5-13(18(27)28)20(12(9)7-15(14)22)2-1-8-3-10(16(23)24)19-11(4-8)17(25)26/h1-3,6-7,11,13H,4-5H2,(H,23,24)(H,25,26)(H,27,28),InChI=1S/C18H16N2O8/c21-14-6-9-5-13(18(27)28)20(12(9)7-15(14)22)2-1-8-3-10(16(23)24)19-11(4-8)17(25)26/h1-3,6-7,11,13,19,23-24H,4-5H2,(H,25,26)(H,27,28)/p-2,InChI=1S/C14H17N3O8S/c1-6(18)23-9-5-22-13(17-14(21)16-10(26)4-15-17)12(25-8(3)20)11(9)24-7(2)19/h4,9,11-13H,5H2,1-3H3,(H,16,21,26)/p-1 386.0687791,386.0687791,386.070320388,386.0687790999999,386.07038181191,386.074166718,386.07097202000006,386.07097202000006,386.072885936,386.075015408,386.0761125678199,386.06635905191 CNP0196828,CNP0227062,CNP0015414,CNP0380578,CNP0034041,CNP0044427,CNP0203866,CNP0366492,CNP0436228,CNP0285486,CNP0310848,CNP0034821 C18H20Cl2O5,C18H20Cl2O5,C16H19ClN2O5S,C18H20Cl2O5,C19H16NO6S-,C20H19O4PS,C24H15ClO3,C24H15ClO3,C17H23BrO5,C18H14N2O8,C18H14N2O8-2,C14H16N3O8S- Indanes,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan O=C(OC)COC=1C=C2C(=C(Cl)C1Cl)C(=O)C(C)(C2)C3(O)CCCC3,O=C(OC)COC=1C=C2C(=C(Cl)C1Cl)C(=O)C(C)(C2)C3CCC(O)C3,O=C(O)C=1C(=NOC1C(NS(=O)(=O)CC(C)C)C)C=2C=CC(Cl)=CC2,O=C1C=C(C)C2C1=C(C)CC(OC(=O)C(Cl)(Cl)C)C3C2OC(=O)C3C,O=C1OC=2C=C(OCC(=O)NC(C(=O)[O-])CSC)C=CC2C=3C=CC=CC13,O=P(C=1C=CC=CC1)(C=2C=CC=CC2)COS(=O)(=O)C3=CC=C(C=C3)C,O=C1OC=2C(=CC3=C(OC=C3C=4C=CC(Cl)=CC4)C2C)C(=C1)C=5C=CC=CC5,O=C1OC=2C=C(C3=C(OC=C3C=4C=CC(Cl)=CC4)C2C(=C1)C=5C=CC=CC5)C,O=C1OCC2OC3(C)CCC(Br)C(C)(C)C3C(OC(=O)C)C=C12,O=C(O)C1=NC(C(=O)O)CC(C=CN2C3=CC(=O)C(=O)C=C3CC2C(=O)O)=C1,O=C([O-])C1NC(C=C(C=CN2C3=CC(=O)C(=O)C=C3CC2C(=O)[O-])C1)=C(O)O,O=C(OC1COC(N2N=CC(=S)N=C2[O-])C(OC(=O)C)C1OC(=O)C)C 1034,1034,1034,1034,1034,1034,1034,1034,1034,1034,1034,1034 1.0,0.022068357237520052,0.018162985397204835,0.05196255594895818,0.01713920885508115,0.015645962627482097,0.015781213358263938,0.015737009282559923,0.020461166724731358,0.01569722923540573,0.015729145213300343,0.01259912220555534 1.0,0.9422028328314648,0.899076182895521,0.8634344801712507,0.8218252566018421,0.7019812429648479,0.7019812429648479,0.6831620702681805,0.5269510011497383,0.5167135520189726,0.4309250698708697,0.0628049858030045 InChI=1S/C18H20Cl2O5/c1-7-5-10(21)12-8(2)6-11(24-17(23)18(4,19)20)14-9(3)16(22)25-15(14)13(7)12/h5,9,11,13-15H,6H2,1-4H3,InChI=1S/C18H20Cl2O5/c1-18(10-3-4-11(21)6-10)7-9-5-12(25-8-13(22)24-2)15(19)16(20)14(9)17(18)23/h5,10-11,21H,3-4,6-8H2,1-2H3,InChI=1S/C16H19ClN2O5S/c1-9(2)8-25(22,23)19-10(3)15-13(16(20)21)14(18-24-15)11-4-6-12(17)7-5-11/h4-7,9-10,19H,8H2,1-3H3,(H,20,21),InChI=1S/C18H20Cl2O5/c1-17(18(23)5-3-4-6-18)8-10-7-11(25-9-12(21)24-2)14(19)15(20)13(10)16(17)22/h7,23H,3-6,8-9H2,1-2H3,InChI=1S/C19H17NO6S/c1-27-10-15(18(22)23)20-17(21)9-25-11-6-7-13-12-4-2-3-5-14(12)19(24)26-16(13)8-11/h2-8,15H,9-10H2,1H3,(H,20,21)(H,22,23)/p-1,InChI=1S/C18H14N2O8/c21-14-6-9-5-13(18(27)28)20(12(9)7-15(14)22)2-1-8-3-10(16(23)24)19-11(4-8)17(25)26/h1-3,6-7,11,13H,4-5H2,(H,23,24)(H,25,26)(H,27,28),InChI=1S/C18H16N2O8/c21-14-6-9-5-13(18(27)28)20(12(9)7-15(14)22)2-1-8-3-10(16(23)24)19-11(4-8)17(25)26/h1-3,6-7,11,13,19,23-24H,4-5H2,(H,25,26)(H,27,28)/p-2,InChI=1S/C20H19O4PS/c1-17-12-14-20(15-13-17)26(22,23)24-16-25(21,18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-15H,16H2,1H3,InChI=1S/C24H15ClO3/c1-14-23-20(21(13-27-23)16-7-9-17(25)10-8-16)11-19-18(12-22(26)28-24(14)19)15-5-3-2-4-6-15/h2-13H,1H3,InChI=1S/C24H15ClO3/c1-14-11-20-23(18(12-21(26)28-20)15-5-3-2-4-6-15)24-22(14)19(13-27-24)16-7-9-17(25)10-8-16/h2-13H,1H3,InChI=1S/C17H23BrO5/c1-9(19)22-11-7-10-12(8-21-15(10)20)23-17(4)6-5-13(18)16(2,3)14(11)17/h7,11-14H,5-6,8H2,1-4H3,InChI=1S/C14H17N3O8S/c1-6(18)23-9-5-22-13(17-14(21)16-10(26)4-15-17)12(25-8(3)20)11(9)24-7(2)19/h4,9,11-13H,5H2,1-3H3,(H,16,21,26)/p-1 386.0687790999999,386.0687791,386.070320388,386.0687791,386.07038181191,386.075015408,386.0761125678199,386.074166718,386.07097202000006,386.07097202000006,386.072885936,386.06635905191 CNP0380578,CNP0227062,CNP0015414,CNP0196828,CNP0034041,CNP0285486,CNP0310848,CNP0044427,CNP0203866,CNP0366492,CNP0436228,CNP0034821 C18H20Cl2O5,C18H20Cl2O5,C16H19ClN2O5S,C18H20Cl2O5,C19H16NO6S-,C18H14N2O8,C18H14N2O8-2,C20H19O4PS,C24H15ClO3,C24H15ClO3,C17H23BrO5,C14H16N3O8S- nan,nan,nan,Indanes,nan,nan,nan,nan,nan,nan,nan,nan O=C1C=C(C)C2C1=C(C)CC(OC(=O)C(Cl)(Cl)C)C3C2OC(=O)C3C,O=C(OC)COC=1C=C2C(=C(Cl)C1Cl)C(=O)C(C)(C2)C3CCC(O)C3,O=C(O)C=1C(=NOC1C(NS(=O)(=O)CC(C)C)C)C=2C=CC(Cl)=CC2,O=C(OC)COC=1C=C2C(=C(Cl)C1Cl)C(=O)C(C)(C2)C3(O)CCCC3,O=C1OC=2C=C(OCC(=O)NC(C(=O)[O-])CSC)C=CC2C=3C=CC=CC13,O=C(O)C1=NC(C(=O)O)CC(C=CN2C3=CC(=O)C(=O)C=C3CC2C(=O)O)=C1,O=C([O-])C1NC(C=C(C=CN2C3=CC(=O)C(=O)C=C3CC2C(=O)[O-])C1)=C(O)O,O=P(C=1C=CC=CC1)(C=2C=CC=CC2)COS(=O)(=O)C3=CC=C(C=C3)C,O=C1OC=2C(=CC3=C(OC=C3C=4C=CC(Cl)=CC4)C2C)C(=C1)C=5C=CC=CC5,O=C1OC=2C=C(C3=C(OC=C3C=4C=CC(Cl)=CC4)C2C(=C1)C=5C=CC=CC5)C,O=C1OCC2OC3(C)CCC(Br)C(C)(C)C3C(OC(=O)C)C=C12,O=C(OC1COC(N2N=CC(=S)N=C2[O-])C(OC(=O)C)C1OC(=O)C)C 1053,1053,1053,1053,1053,1053,1053,1053,1053,1053,1053,1053 1.0,0.045563794978137166,0.017402816170655696,0.04629129265514888,0.01685956701490835,0.01585988875958852,0.015916267532798758,0.015236981533308987,0.014364399716420737,0.014308376656691345,0.013703579981020609,0.009853548973080118 1.0,0.9730082455837058,0.9694996844065106,0.9524564655040122,0.9423895283628652,0.9190266733185384,0.9074012517587682,0.8869345329280458,0.8642805035323898,0.8590040602308201,0.8210383746990407,0.8181778709507369,0.8160483800831676,0.8101384143331423,0.8101384143331423,0.7533544065596985,0.745023942974322,0.73333378542979,0.73333378542979,0.7227389253491787,0.7039405122186844,0.6623064019356478 InChI=1S/C27H41NO6/c1-16-11-12-21-19(13-16)14-17(2)20(10-8-6-7-9-18(3)30)27(21,4)25(32)23(26(33)34-5)24(31)22(28)15-29/h6-8,10,14,16,18-22,29-30,32H,9,11-13,15,28H2,1-5H3,InChI=1S/C27H41NO6/c1-16-11-17(2)13-19(4)26(31)20(15-28)7-5-6-8-24(21-9-10-22(21)27(32)33)34-25(30)14-23(29)18(3)12-16/h5-7,16-19,21-24,26,29,31H,8-14H2,1-4H3,(H,32,33),InChI=1S/C27H41NO6/c1-7-14(2)10-15(3)11-17(5)26-16(4)8-9-21(34-26)22-23(30)19(13-28(6)27(22)33)18-12-20(29)25(32)24(18)31/h8,11,13-15,18,20-21,24-26,29-32H,7,9-10,12H2,1-6H3,InChI=1S/C27H41NO6/c1-16-10-17(2)12-19(4)25(31)20(15-28)8-6-7-9-23(21-14-27(21,5)26(32)33)34-24(30)13-22(29)18(3)11-16/h6-8,16-19,21-23,25,29,31H,9-14H2,1-5H3,(H,32,33),InChI=1S/C21H41N5O7/c1-9(25-3)13-6-5-10(22)19(31-13)32-16-11(23)7-12(24)17(14(16)27)33-20-15(28)18(26-4)21(2,29)8-30-20/h6,9-12,14-20,25-29H,5,7-8,22-24H2,1-4H3,InChI=1S/C27H41NO6/c1-16-9-8-10-17(2)25(31)19(4)26(32)27(6,7)23(29)14-24(30)34-22(12-11-16)18(3)13-21-15-33-20(5)28-21/h11,13,15,17,19,22-23,25,29,31H,8-10,12,14H2,1-7H3,InChI=1S/C21H41N5O7/c1-4-26-13-7-12(24)16(32-19-11(23)6-5-10(8-22)31-19)14(27)17(13)33-20-15(28)18(25-3)21(2,29)9-30-20/h5,11-20,25-29H,4,6-9,22-24H2,1-3H3,InChI=1S/C28H37N5O2/c1-19-13-28(15-20-14-27(20,2)21(19)16-28)18-30-26(35)23-7-6-8-24-31-22(17-33(23)24)25(34)29-9-12-32-10-4-3-5-11-32/h6-8,17,20-21H,1,3-5,9-16,18H2,2H3,(H,29,34)(H,30,35),InChI=1S/C27H41NO6/c1-16-10-20-13-21(15-22(29)14-20)28-27(32)17(2)8-7-9-23(33-5)25(30)18(3)12-19(4)26(31)24(11-16)34-6/h8,12-16,19,23-26,29-31H,7,9-11H2,1-6H3,(H,28,32),InChI=1S/C27H41NO6/c1-4-5-6-8-22(33-19(2)29)17-25(34-20(3)30)27(12-14-28-15-13-27)18-21-10-11-24(31)26-23(21)9-7-16-32-26/h10-11,22,25,28,31H,4-9,12-18H2,1-3H3,InChI=1S/C27H41NO6/c1-14(2)10-19-23-17(5)16(4)12-18-11-15(3)8-9-20(29)24-21(32-26(6,7)34-24)13-22(30)33-27(18,23)25(31)28-19/h11-12,14,17-21,23-24,29H,8-10,13H2,1-7H3,(H,28,31),InChI=1S/C27H41NO6/c1-5-28(6-2)15-23(32)34-16-22(31)27(33)12-10-20-19-8-7-17-13-18(29)9-11-25(17,3)24(19)21(30)14-26(20,27)4/h13,19-21,24,30,33H,5-12,14-16H2,1-4H3,InChI=1S/C28H37N5O2/c1-30(2)22-10-8-20(9-11-22)19-32-16-15-25-27(32)28(35)29-18-23(31(25)3)12-13-26(34)33-17-14-21-6-4-5-7-24(21)33/h4-11,23,25,27H,12-19H2,1-3H3,(H,29,35),InChI=1S/C28H37N5O2/c1-20(2)16-24-23-7-5-8-26-27(23)21(18-33(26)19-22-6-3-4-9-29-22)17-25(31-24)28(34)30-10-11-32-12-14-35-15-13-32/h3-9,18,20,24-25,31H,10-17,19H2,1-2H3,(H,30,34),InChI=1S/C28H37N5O2/c1-20(2)16-24-23-4-3-5-26-27(23)22(19-33(26)18-21-6-8-29-9-7-21)17-25(31-24)28(34)30-10-11-32-12-14-35-15-13-32/h3-9,19-20,24-25,31H,10-18H2,1-2H3,(H,30,34),InChI=1S/C28H37N5O2/c1-30-24(12-13-26(34)32-18-16-31(17-19-32)23-10-6-3-7-11-23)20-29-28(35)27-25(30)14-15-33(27)21-22-8-4-2-5-9-22/h2-11,24-25,27H,12-21H2,1H3,(H,29,35),InChI=1S/C28H37N5O2/c1-21(34)22-7-9-25(10-8-22)30-28(35)29-18-27-17-23-11-12-33(27)20-24(23)19-31-13-15-32(16-14-31)26-5-3-2-4-6-26/h2-10,23-24,27H,11-20H2,1H3,(H2,29,30,35),InChI=1S/C27H41NO6/c1-3-18(14-29)28-16-25-9-4-19(30)13-26(25,32)10-6-22-21(25)5-8-24(2)20(7-11-27(22,24)33)17-12-23(31)34-15-17/h12,16,18-22,29-30,32-33H,3-11,13-15H2,1-2H3,InChI=1S/C27H41NO6/c1-23(2,16-29)28-15-25-9-4-18(30)13-26(25,32)10-6-21-20(25)5-8-24(3)19(7-11-27(21,24)33)17-12-22(31)34-14-17/h12,15,18-21,29-30,32-33H,4-11,13-14,16H2,1-3H3,InChI=1S/C28H37N5O2/c1-20(2)25-16-23(21(3)15-24(25)19-31-28(35)22-7-6-9-29-18-22)17-27(34)33-13-11-32(12-14-33)26-8-4-5-10-30-26/h4-10,15,18,20,23-25H,11-14,16-17,19H2,1-3H3,(H,31,35),InChI=1S/C28H37N5O2/c1-20(2)24-17-22(21(3)16-23(24)19-31-28(35)25-8-4-6-10-29-25)18-27(34)33-14-12-32(13-15-33)26-9-5-7-11-30-26/h4-11,16,20,22-24H,12-15,17-19H2,1-3H3,(H,31,35),InChI=1S/C28H37N5O2/c1-20(2)25-17-23(21(3)16-24(25)19-31-28(35)22-7-10-29-11-8-22)18-27(34)33-14-12-32(13-15-33)26-6-4-5-9-30-26/h4-11,16,20,23-25H,12-15,17-19H2,1-3H3,(H,31,35) 475.293388032,475.293388032,475.29338803200005,475.293388032,475.300598652,475.293388032,475.3005986519999,475.294725424,475.293388032,475.293388032,475.293388032,475.29338803200005,475.294725424,475.294725424,475.294725424,475.294725424,475.294725424,475.29338803200005,475.29338803200005,475.294725424,475.294725424,475.294725424 CNP0087153,CNP0255653,CNP0337698,CNP0240014,CNP0287340,CNP0315582,CNP0148603,CNP0286234,CNP0198786,CNP0098184,CNP0396165,CNP0320812,CNP0382021,CNP0014134,CNP0343120,CNP0299255,CNP0011135,CNP0368809,CNP0385287,CNP0078309,CNP0015562,CNP0200188 C27H41NO6,C27H41NO6,C27H41NO6,C27H41NO6,C21H41N5O7,C27H41NO6,C21H41N5O7,C28H37N5O2,C27H41NO6,C27H41NO6,C27H41NO6,C27H41NO6,C28H37N5O2,C28H37N5O2,C28H37N5O2,C28H37N5O2,C28H37N5O2,C27H41NO6,C27H41NO6,C28H37N5O2,C28H37N5O2,C28H37N5O2 nan,nan,nan,nan,nan,nan,nan,nan,nan,Benzopyrans,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan O=C(OC)C(C(=O)C(N)CO)=C(O)C1(C)C(C=CC=CCC(O)C)C(=CC2CC(C)CCC21)C,N#CC1=CC=CCC(OC(=O)CC(O)C(C)CC(C)CC(C)CC(C)C1O)C2CCC2C(=O)O,O=C1C(=C(O)C(=CN1C)C2CC(O)C(O)C2O)C3OC(C(=CC3)C)C(=CC(C)CC(C)CC)C,N#CC1=CC=CCC(OC(=O)CC(O)C(C)CC(C)CC(C)CC(C)C1O)C2CC2(C(=O)O)C,OC1C(OC2OC(=CCC2N)C(NC)C)C(N)CC(N)C1OC3OCC(O)(C)C(NC)C3O,O=C1OC(C(=CC=2N=C(OC2)C)C)CC=C(C)CCCC(C)C(O)C(C(=O)C(C)(C)C(O)C1)C,OC1C(OC2OC(=CCC2N)CN)C(N)CC(NCC)C1OC3OCC(O)(C)C(NC)C3O,O=C(NCCN1CCCCC1)C=2N=C3C=CC=C(C(=O)NCC45CC(=C)C(C4)C6(C)CC6C5)N3C2,O=C1NC2=CC(O)=CC(=C2)CC(C)CC(OC)C(O)C(C=C(C)C(O)C(OC)CCC=C1C)C,O=C(OC(CCCCC)CC(OC(=O)C)C1(CC2=CC=C(O)C=3OCCCC32)CCNCC1)C,O=C1OC23C(=O)NC(CC(C)C)C3C(C(=CC2C=C(C)CCC(O)C4OC(OC4C1)(C)C)C)C,O=C(OCC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC21C)CN(CC)CC,O=C1NCC(N(C)C2CCN(CC3=CC=C(C=C3)N(C)C)C12)CCC(=O)N4C=5C=CC=CC5CC4,O=C(NCCN1CCOCC1)C2NC(C=3C=CC=C4C3C(=CN4CC5=NC=CC=C5)C2)CC(C)C,O=C(NCCN1CCOCC1)C2NC(C=3C=CC=C4C3C(=CN4CC=5C=CN=CC5)C2)CC(C)C,O=C(N1CCN(C=2C=CC=CC2)CC1)CCC3N(C)C4CCN(CC=5C=CC=CC5)C4C(=O)NC3,O=C(NC1=CC=C(C=C1)C(=O)C)NCC2N3CCC(C2)C(CN4CCN(C=5C=CC=CC5)CC4)C3,O=C1OCC(=C1)C2CCC3(O)C4CCC5(O)CC(O)CCC5(C=NC(CO)CC)C4CCC23C,O=C1OCC(=C1)C2CCC3(O)C4CCC5(O)CC(O)CCC5(C=NC(C)(C)CO)C4CCC23C,O=C(NCC1C=C(C)C(CC(=O)N2CCN(C3=NC=CC=C3)CC2)CC1C(C)C)C=4C=NC=CC4,O=C(NCC1C=C(C)C(CC(=O)N2CCN(C3=NC=CC=C3)CC2)CC1C(C)C)C4=NC=CC=C4,O=C(NCC1C=C(C)C(CC(=O)N2CCN(C3=NC=CC=C3)CC2)CC1C(C)C)C=4C=CN=CC4 1415,1415,1415,1415,1415,1415,1415,1415,1415,1415,1415,1415,1415,1415,1415,1415,1415,1415,1415,1415,1415,1415 1.0,0.012092304783765452,0.011963570257937808,0.01194585794658944,0.011668877588090308,0.011636243687498271,0.01144705594469559,0.011339162540265702,0.01129386386345766,0.011167931003654192,0.01149552114442259,0.011266248080958522,0.010980176107414178,0.010857248889207778,0.010859700899554844,0.010662857299566002,0.01049593240081298,0.011224351816155768,0.01113491572643236,0.01049152257401244,0.010382901425559615,0.010057440636102699 1.0,0.999263672527983,0.9214703490476504,0.9211130882038412,0.8814812594932857,0.8702764891727622,0.8691926880485628,0.7453394425072103,0.6052780484580532,0.5731590191271682,0.5180857639808658,0.4582913615924663,0.4496949817200373,0.4482275187987807,0.3793860418879678 InChI=1S/C27H42N2O5/c1-5-16(2)24(25(32)33)28-23(31)15-34-29-18-10-12-26(3)17(14-18)6-7-19-20-8-9-22(30)27(20,4)13-11-21(19)26/h14,16,19-22,24,30H,5-13,15H2,1-4H3,(H,28,31)(H,32,33)/p-1,InChI=1S/C27H42N2O5/c1-16(2)13-22(25(32)33)28-24(31)15-34-29-18-9-11-26(3)17(14-18)5-6-19-20-7-8-23(30)27(20,4)12-10-21(19)26/h14,16,19-23,30H,5-13,15H2,1-4H3,(H,28,31)(H,32,33)/p-1,InChI=1S/C27H42N2O5/c1-16(2)23(24(31)32)28-22(30)15-34-29-18-8-11-25(3)17(14-18)6-7-19-20(25)9-12-26(4)21(19)10-13-27(26,5)33/h14,16,19-21,23,33H,6-13,15H2,1-5H3,(H,28,30)(H,31,32)/p-1,InChI=1S/C27H40FN3O3/c1-17(25(33)31-14-5-4-6-15-31)21-10-12-27(3)13-11-22(18(2)23(27)24(21)32)30-26(34)29-20-9-7-8-19(28)16-20/h7-9,16-18,21-24,32H,4-6,10-15H2,1-3H3,(H2,29,30,34),InChI=1S/C28H36N6O/c1-20(2)25-17-23(18-27-31-32-28(35-27)22-7-10-29-11-8-22)21(3)16-24(25)19-33-12-14-34(15-13-33)26-6-4-5-9-30-26/h4-11,16,20,23-25H,12-15,17-19H2,1-3H3/p+1,InChI=1S/C28H43NO5/c1-7-17(2)14-18(3)15-20(5)26-19(4)8-9-23(34-26)24-25(31)22(16-29(6)27(24)32)28(33)12-10-21(30)11-13-28/h15-19,23,26,31,33H,7-14H2,1-6H3,InChI=1S/C28H36N6O/c1-20(2)25-17-23(18-26-31-32-27(35-26)22-8-5-4-6-9-22)21(3)16-24(25)19-33-12-14-34(15-13-33)28-29-10-7-11-30-28/h4-11,16,20,23-25H,12-15,17-19H2,1-3H3/p+1,InChI=1S/C28H43NO5/c1-15(30)34-20-14-18-26(4)11-8-10-25(2,3)17(26)9-12-27(18,5)19-13-16(33-7)21-22(28(19,20)6)24(32)29-23(21)31/h16-20,23,31H,8-14H2,1-7H3,(H,29,32),InChI=1S/C26H40N4O4/c1-3-20-19-30(26(33)28-23-10-8-9-22(17-23)25(32)34-4-2)15-11-21(20)18-24(31)27-12-16-29-13-6-5-7-14-29/h8-10,17,20-21H,3-7,11-16,18-19H2,1-2H3,(H,27,31)(H,28,33)/p+1,InChI=1S/C28H43NO5/c1-6-24-17(3)8-11-25(34-24)18(4)13-16(2)7-9-21-19(5)22(21)10-12-26-28(32)23(29)14-20(33-26)15-27(30)31/h7-10,12-13,16,19-26,28,32H,6,11,14-15,29H2,1-5H3,(H,30,31),InChI=1S/C26H40N4O4/c31-24-9-6-16-30(26(33)27-21-7-2-1-3-8-21)19-23(24)28-25(32)20-10-12-22(13-11-20)34-18-17-29-14-4-5-15-29/h10-13,21,23-24,31H,1-9,14-19H2,(H,27,33)(H,28,32)/p+1,InChI=1S/C26H40N4O4/c1-5-34-15-24(33)19-8-9-23(13-28-3)10-11-30(22(27)29-4)14-25(23)17-7-6-16(2)26(19,25)18(12-17)20(24)21(31)32/h11,16-17,19,28,33H,5-10,12-15H2,1-4H3,(H2-,27,29,31,32)/p+1,InChI=1S/C28H43NO5/c1-16(2)26-28(8,34-26)25(31)20(6)15-19(5)14-18(4)13-17(3)11-12-22-21(7)23(30)24(32-9)27(29-22)33-10/h11,14-16,20,25-26,31H,12-13H2,1-10H3,(H,29,30),InChI=1S/C28H43NO5/c1-17(2)25-28(7,34-25)26(32-9)20(5)16-19(4)13-11-12-18(3)14-15-22-21(6)23(30)24(31-8)27(29-22)33-10/h11,13-14,16-17,20,25-26H,12,15H2,1-10H3,(H,29,30),InChI=1S/C28H43NO5/c1-21(30)12-10-8-6-4-5-7-9-11-13-24-16-18-26(22(2)29-24)34-28(32)19-15-23-14-17-25(31)27(20-23)33-3/h14-15,17,19-20,22,24,26,29,31H,4-13,16,18H2,1-3H3 473.30209599191,473.30209599191,473.30209599191,473.30537036,473.30233622409,473.314123476,473.3023362240901,473.314123476,473.31223221209007,473.314123476,473.31223221209,473.31223221209,473.314123476,473.314123476,473.314123476 CNP0117348,CNP0058511,CNP0067630,CNP0045831,CNP0059637,CNP0388415,CNP0055062,CNP0436034,CNP0058291,CNP0255545,CNP0043567,CNP0120934,CNP0126574,CNP0376474,CNP0114953 C27H41N2O5-,C27H41N2O5-,C27H41N2O5-,C27H40FN3O3,C28H37N6O+,C28H43NO5,C28H37N6O+,C28H43NO5,C26H41N4O4+,C28H43NO5,C26H41N4O4+,C26H41N4O4+,C28H43NO5,C28H43NO5,C28H43NO5 nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan O=C([O-])C(NC(=O)CON=C1C=C2CCC3C(CCC4(C)C(O)CCC34)C2(C)CC1)C(C)CC,O=C([O-])C(NC(=O)CON=C1C=C2CCC3C(CCC4(C)C(O)CCC34)C2(C)CC1)CC(C)C,O=C([O-])C(NC(=O)CON=C1C=C2CCC3C(CCC4(C)C3CCC4(O)C)C2(C)CC1)C(C)C,O=C(NC=1C=CC=C(F)C1)NC2CCC3(C)CCC(C(O)C3C2C)C(C(=O)N4CCCCC4)C,N=1N=C(OC1C=2C=CN=CC2)CC3C(=CC(C[NH+]4CCN(C5=NC=CC=C5)CC4)C(C3)C(C)C)C,O=C1C(=C(O)C(=CN1C)C2(O)CCC(=O)CC2)C3OC(C(=CC(C)CC(C)CC)C)C(C)CC3,N=1N=C(OC1C=2C=CC=CC2)CC3C(=CC(C[NH+]4CCN(C5=NC=CC=N5)CC4)C(C3)C(C)C)C,O=C1NC(O)C2=C1C3(C)C(OC(=O)C)CC4C5(C)CCCC(C)(C)C5CCC4(C)C3CC2OC,O=C(OCC)C=1C=CC=C(C1)NC(=O)N2CCC(CC(=O)NCC[NH+]3CCCCC3)C(C2)CC,O=C(O)CC1OC(C=CC2C(C=CC(C=C(C)C3OC(C(=CC3)C)CC)C)C2C)C(O)C(N)C1,O=C(NC1CN(C(=O)NC2CCCCC2)CCCC1O)C3=CC=C(OCC[NH+]4CCCC4)C=C3,O=C([O-])C1=C2CC3CCC(C)C24C(CCC5(CC=[N+](C(=N)NC)CC354)C[NH2+]C)C1(O)COCC,OC=1C(OC)=C(N=C(C1C)CC=C(C)CC(=CC(=CC(C)C(O)C2(OC2C(C)C)C)C)C)OC,OC=1C(OC)=C(N=C(C1C)CC=C(C)CC=CC(=CC(C)C(OC)C2(OC2C(C)C)C)C)OC,O=C(OC1CCC(NC1C)CCCCCCCCCCC(=O)C)C=CC2=CC=C(O)C(OC)=C2 1475,1475,1475,1475,1475,1475,1475,1475,1475,1475,1475,1475,1475,1475,1475 1.0,0.018973781309191768,0.01822405710878796,0.017737927402382746,0.017390531367320983,0.01751616364432814,0.017263093239141318,0.0173702055741692,0.014846558338855197,0.017752785354954156,0.014023375864445475,0.014534295445623676,0.013758350243397983,0.013785911382011618,0.013097368336321523 1.0,0.9311604817185032,0.9216320817236718,0.9203728506117368,0.8889081727530316,0.8809874703454896,0.8731805018192055,0.8598817939950045,0.8470357422411354,0.8406888316501925,0.8177700566121155,0.816346908826585,0.8127510841657448,0.8074103994714168,0.7975854171562133,0.7914587232479865,0.7063296198182288,0.7063025876743136,0.7063010444134604,0.6856399523711443,0.6677418784605245,0.6417922053173188,0.637638589527782,0.5558026318312492,0.5518168447594809,0.5370645032721402,0.5370645032721402,0.513921197493227,0.3936954343484362,0.343383112927739,0.3382501404219333 InChI=1S/C16H17N3O2/c1-10(2)6-7-11-4-3-5-13-12(9-18-15(11)13)8-14(19-21)16(17)20/h3-7,9,18,21H,1,8H2,2H3,(H2,17,20),InChI=1S/C16H17N3O2/c1-10-15-12(11-5-2-3-6-13(11)19-15)9-14(18-10)16(21)17-7-4-8-20/h2-3,5-6,9,19-20H,4,7-8H2,1H3,(H,17,21),InChI=1S/C16H17N3O2/c1-12(20)17-14-8-10-16(11-9-14)19(13(2)21)18-15-6-4-3-5-7-15/h3-11,18H,1-2H3,(H,17,20),InChI=1S/C16H17N3O2/c1-19-8-16(21,15(17)20)6-11-10-3-2-4-12-14(10)9(7-18-12)5-13(11)19/h2-4,6-7,13,18,21H,5,8H2,1H3,(H2,17,20),InChI=1S/C16H17N3O2/c1-3-12-16(21)19(2)14(15(20)18-12)8-10-9-17-13-7-5-4-6-11(10)13/h3-7,9,14,17H,8H2,1-2H3,(H,18,20),InChI=1S/C16H17N3O2/c1-3-14-15(20)18-13(16(21)19(14)2)8-10-9-17-12-7-5-4-6-11(10)12/h3-7,9,13,17H,8H2,1-2H3,(H,18,20),InChI=1S/C16H17N3O2/c1-19-8-10(15(17)20)6-16(21)11-3-2-4-12-14(11)9(7-18-12)5-13(16)19/h2-4,6-7,13,18,21H,5,8H2,1H3,(H2,17,20),InChI=1S/C16H17N3O2/c1-16(2)14-10(9-5-3-4-6-11(9)18-14)7-12-15(21)17-8-13(20)19(12)16/h3-6,12,18H,7-8H2,1-2H3,(H,17,21),InChI=1S/C16H17N3O2/c17-14(16(20)19-10-12-4-3-7-21-12)8-11-9-18-15-6-2-1-5-13(11)15/h1-7,9,14,18H,8,10,17H2,(H,19,20),InChI=1S/C16H17N3O2/c17-15(20)13-8-4-5-9-14(13)19-16(21)18-11-10-12-6-2-1-3-7-12/h1-9H,10-11H2,(H2,17,20)(H2,18,19,21),InChI=1S/C16H17N3O2/c1-15(2)16(20,13-8-4-3-5-9-13)19(21)14(18-15)12-7-6-10-17-11-12/h3-11,18,20H,1-2H3,InChI=1S/C13H21N3O2S/c17-10-1-6-16(7-10)8-12-15-11(9-19-12)13(18)2-4-14-5-3-13/h9-10,14,17-18H,1-8H2,InChI=1S/C13H21N3O2S/c17-13(1-3-14-4-2-13)11-10-19-12(15-11)9-16-5-7-18-8-6-16/h10,14,17H,1-9H2,InChI=1S/C18H20O3/c1-10-4-3-5-12-13-6-7-18(21)9-17(13,8-11(18)2)15(14(10)12)16(19)20/h3-5,13,15,21H,2,6-9H2,1H3,(H,19,20)/p-1,InChI=1S/C13H21N3O2S/c17-11(14-8-5-6-8)4-2-1-3-10-12-9(7-19-10)15-13(18)16-12/h8-10,12H,1-7H2,(H,14,17)(H2,15,16,18),InChI=1S/C16H17N3O2/c1-16-7-10(13(14(20)17-16)15(21)18-16)11-8-19(2)12-6-4-3-5-9(11)12/h3-6,8,10,13H,7H2,1-2H3,(H,17,20)(H,18,21),InChI=1S/C16H17N3O2/c1-18-15(20)8-14(16(18)21)19-7-6-11-10-4-2-3-5-12(10)17-13(11)9-19/h2-5,14,17H,6-9H2,1H3,InChI=1S/C16H17N3O2/c1-16-14-11(10-5-3-4-6-12(10)17-14)7-8-19(16)13(20)9-18(2)15(16)21/h3-6,17H,7-9H2,1-2H3,InChI=1S/C16H17N3O2/c1-9-15-11(10-5-3-4-6-12(10)17-15)7-13-16(21)18(2)8-14(20)19(9)13/h3-6,9,13,17H,7-8H2,1-2H3,InChI=1S/C16H17N3O2/c1-10-4-5-13-12(7-10)14-15(18-13)16(20)19(9-17-14)8-11-3-2-6-21-11/h4-5,7,9,11,18H,2-3,6,8H2,1H3,InChI=1S/C16H17N3O2/c1-2-7-18-15(20)14-8-11-10-5-3-4-6-12(10)17-13(11)9-19(14)16(18)21/h3-6,14,17H,2,7-9H2,1H3,InChI=1S/C16H17N3O2/c1-11-17-18-16(20-11)13-6-7-19(9-13)10-14-8-12-4-2-3-5-15(12)21-14/h2-5,8,13H,6-7,9-10H2,1H3,InChI=1S/C16H17N3O2/c20-15-14-6-3-7-19(14)16(21)13(18-15)8-10-9-17-12-5-2-1-4-11(10)12/h1-2,4-5,9,13-14,17H,3,6-8H2,(H,18,20),InChI=1S/C16H17N3O2/c1-9(2)7-18-11-8-19-15-13-10(4-5-17-14(11)13)6-12(21-3)16(15)20/h4-6,8-9,18H,7H2,1-3H3,InChI=1S/C15H22ClNO2/c1-5-13-8-6-7-11(2)15(13)17(14(18)9-16)12(3)10-19-4/h6-8,12H,5,9-10H2,1-4H3,InChI=1S/C21H17N/c1-16-7-12-21-13-20(15-22(21)14-16)19-10-8-18(9-11-19)17-5-3-2-4-6-17/h2-15H,1H3,InChI=1S/C21H17N/c1-16-11-12-22-15-20(14-21(22)13-16)19-9-7-18(8-10-19)17-5-3-2-4-6-17/h2-15H,1H3,InChI=1S/C21H17N/c1-17-12-14-20(15-13-17)22-16-21(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-15H,1H3,InChI=1S/C16H17N3O2/c20-16(12-6-7-12)19-9-8-13(10-19)15-18-17-14(21-15)11-4-2-1-3-5-11/h1-5,12-13H,6-10H2,InChI=1S/C21H17N/c1-3-8-18(9-4-1)14-16-20-12-7-13-21(22-20)17-15-19-10-5-2-6-11-19/h1-17H,InChI=1S/C14H14N6O/c1-2-11(16-5-1)14-18-13(19-21-14)10-3-4-12(17-8-10)20-7-6-15-9-20/h3-4,6-9,11,16H,1-2,5H2/p+1 283.132076784,283.132076784,283.132076784,283.132076784,283.132076784,283.132076784,283.132076784,283.132076784,283.132076784,283.132076784,283.132076784,283.135447912,283.135447912,283.13396804791006,283.135447912,283.132076784,283.132076784,283.132076784,283.132076784,283.132076784,283.132076784,283.132076784,283.132076784,283.132076784,283.133906624,283.136099544,283.136099544,283.136099544,283.132076784,283.136099544,283.13018552009004 CNP0310655,CNP0382239,CNP0373844,CNP0333616,CNP0256966,CNP0231235,CNP0274203,CNP0192515,CNP0353848,CNP0073675,CNP0362771,CNP0007640,CNP0007708,CNP0086001,CNP0358049,CNP0407948,CNP0400343,CNP0271524,CNP0379587,CNP0261539,CNP0368413,CNP0010703,CNP0164818,CNP0121264,CNP0238339,CNP0050716,CNP0127762,CNP0264654,CNP0343493,CNP0171350,CNP0027441 C16H17N3O2,C16H17N3O2,C16H17N3O2,C16H17N3O2,C16H17N3O2,C16H17N3O2,C16H17N3O2,C16H17N3O2,C16H17N3O2,C16H17N3O2,C16H17N3O2,C13H21N3O2S,C13H21N3O2S,C18H19O3-,C13H21N3O2S,C16H17N3O2,C16H17N3O2,C16H17N3O2,C16H17N3O2,C16H17N3O2,C16H17N3O2,C16H17N3O2,C16H17N3O2,C16H17N3O2,C15H22ClNO2,C21H17N,C21H17N,C21H17N,C16H17N3O2,C21H17N,C14H15N6O+ nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Benzofurans,nan,nan,nan,nan,nan,nan,nan,nan,nan O=C(N)C(=NO)CC1=CNC=2C(=CC=CC12)C=CC(=C)C,O=C(NCCCO)C=1N=C(C=2NC=3C=CC=CC3C2C1)C,O=C(NC1=CC=C(C=C1)N(NC=2C=CC=CC2)C(=O)C)C,N=C(O)C1(O)C=C2C=3C=CC=C4NC=C(C43)CC2N(C)C1,O=C1C(=CC)NC(=O)C(N1C)CC2=CNC=3C=CC=CC32,O=C1NC(C(=O)N(C1=CC)C)CC2=CNC=3C=CC=CC32,O=C(N)C1=CC2(O)C=3C=CC=C4NC=C(C43)CC2N(C)C1,O=C1NCC(=O)N2C1CC=3C=4C=CC=CC4NC3C2(C)C,O=C(NCC=1OC=CC1)C(N)CC2=CNC=3C=CC=CC32,O=C(N)C=1C=CC=CC1NC(=O)NCCC=2C=CC=CC2,[O-][N+]1=C(NC(C)(C)C1(O)C=2C=CC=CC2)C=3C=NC=CC3,OC1CN(CC2=NC(=CS2)C3(O)CCNCC3)CC1,OC1(C=2N=C(SC2)CN3CCOCC3)CCNCC1,O=C([O-])C1C=2C(=CC=CC2C3CCC4(O)C(=C)CC13C4)C,O=C1NC2CSC(CCCCC(=O)NC3CC3)C2N1,O=C1NC2(NC(=O)C1C(C3=CN(C=4C=CC=CC43)C)C2)C,O=C1N(C(=O)C(N2CC=3NC=4C=CC=CC4C3CC2)C1)C,O=C1N2CCC=3C=4C=CC=CC4NC3C2(C(=O)N(C)C1)C,O=C1N2C(C=3NC=4C=CC=CC4C3CC2C(=O)N(C)C1)C,O=C1C=2NC3=CC=C(C=C3C2N=CN1CC4OCCC4)C,O=C1N(C(=O)C2N1CC=3NC=4C=CC=CC4C3C2)CCC,N=1N=C(OC1C)C2CN(CC=3OC=4C=CC=CC4C3)CC2,O=C1NC(C(=O)N2CCCC12)CC3=CNC=4C=CC=CC43,O=C1C(OC)=CC=2C=CN=C3C(=CN=C1C32)NCC(C)C,O=C(N(C=1C(=CC=CC1CC)C)C(C)COC)CCl,C=1C=CC(=CC1)C=2C=CC(=CC2)C=3C=C4C=CC(=CN4C3)C,C=1C=CC(=CC1)C2=CC=C(C=C2)C=3C=C4C=C(C=CN4C3)C,C(=NC1=CC=C(C=C1)C)=C(C=2C=CC=CC2)C=3C=CC=CC3,O=C(N1CCC(C2=NN=C(O2)C=3C=CC=CC3)C1)C4CC4,N=1C(=CC=CC1C=CC=2C=CC=CC2)C=CC=3C=CC=CC3,N=1C=CN(C1)C=2N=CC(=CC2)C3=NOC(=N3)C4CCC[NH2+]4 380,380,380,380,380,380,380,380,380,380,380,380,380,380,380,380,380,380,380,380,380,380,380,380,380,380,380,380,380,380,380 1.0,0.0090040852669505,0.009016500193713469,0.008895496071133283,0.008764741839737262,0.008711339121687063,0.008700075844006916,0.008605137605430638,0.008581913270572311,0.008912080240531911,0.008468967684182099,0.008383615946534528,0.008423206470004382,0.008467042501234204,0.008263594666949313,0.008372049772428036,0.007865883971019743,0.007853494196651769,0.007849715940593251,0.007907370983948371,0.007661803400005669,0.00755842733342747,0.007594753139620686,0.007394472528399117,0.007609566295877566,0.006997896397320541,0.0070027177729167405,0.0069939785286327345,0.006339831852119675,0.006087277043816801,0.006109547147476601 1.0,0.8955762352264243,0.875550041621267,0.87215419397349,0.87215419397349,0.8573776506459357,0.8461350121388556,0.8461350121388556,0.8037972768562771,0.7978742646961061,0.7795539649959362,0.7391722213690081,0.7391722213690081,0.7391722213690081,0.721489431011513,0.7177705974235544,0.7165812754358867,0.7165812754358867,0.6933826873538584,0.6767045702376633,0.6696606815357661,0.6683262764976836,0.6683262764976836,0.6683262764976836,0.6683262764976836,0.6554368651063623,0.6487345702455218,0.6388447525457382,0.6382478219651785,0.6372993944442727,0.6332379545702589,0.6212176988384515,0.6201361156281336,0.6151002797656818,0.5768228478148377,0.5640988980405931,0.5640988980405931,0.5545299779035165,0.5452160325184557,0.5406810250748483,0.5376350557060982,0.5283705636206333,0.5103210964205277,0.4984069052858632,0.4913589878544187,0.4432775761835704,0.4399680405305862,0.4221692912725668,0.4219322319773104,0.4060462503984004,0.3900482330587973,0.3562231207910423,0.2174684465249919,0.2084172688063453,0.0,0.0,0.0,0.0,0.0,0.0,0.0 InChI=1S/C13H17NO6/c1-6-9(15)10(16)11(17)12(20-6)14-8-4-2-7(3-5-8)13(18)19/h2-6,9-12,14-17H,1H3,(H,18,19)/p-1,InChI=1S/C15H19ClO3/c1-3-5-6-7-12-14-9-15(18-12)13(19-14)8-11(17)10(16)4-2/h1,4-6,10-15,17H,2,7-9H2,InChI=1S/C15H19ClO3/c1-2-3-4-7-12-14-10-15(18-12)13(19-14)9-11(17)6-5-8-16/h1,3-6,11-15,17H,7-10H2,InChI=1S/C10H18O9/c11-2-5-7(15)8(16)9(17)10(19-5)18-3-4(12)1-6(13)14/h4-5,7-12,15-17H,1-3H2,(H,13,14),InChI=1S/C10H18O9/c11-2-4(1-6(13)14)18-10-9(17)8(16)7(15)5(3-12)19-10/h4-5,7-12,15-17H,1-3H2,(H,13,14),InChI=1S/C16H14N2O3/c19-15-6-5-12(16(20)21)10-18(15)8-7-11-9-17-14-4-2-1-3-13(11)14/h1-6,9-10,17H,7-8H2,(H,20,21),InChI=1S/C11H14N4O5/c1-11(2,3)13-10(16)12-7-4-8(14(17)18)6-9(5-7)15(19)20/h4-6H,1-3H3,(H2,12,13,16),InChI=1S/C11H14N4O5/c1-3-7(2)12-11(16)13-8-4-9(14(17)18)6-10(5-8)15(19)20/h4-7H,3H2,1-2H3,(H2,12,13,16),InChI=1S/C10H18O9/c1-10(17,9(15)16)3-18-8-7(14)6(13)5(12)4(2-11)19-8/h4-8,11-14,17H,2-3H2,1H3,(H,15,16),InChI=1S/C16H14N2O3/c1-12(19)17-15-10-9-14(16(11-15)18(20)21)8-7-13-5-3-2-4-6-13/h2-11H,1H3,(H,17,19),InChI=1S/C15H19ClO3/c1-13(2)7-9(17)6-10-12(18)19-14(3)4-5-15(10,13)8-11(14)16/h6,11H,4-5,7-8H2,1-3H3,InChI=1S/C10H18O9/c11-1-3-5(12)8(15)10(19-3)17-2-4-6(13)7(14)9(16)18-4/h3-16H,1-2H2,InChI=1S/C10H18O9/c11-3-1-18-10(8(15)5(3)12)19-4-2-17-9(16)7(14)6(4)13/h3-16H,1-2H2,InChI=1S/C10H18O9/c11-3-1-18-10(6(14)5(3)13)19-8-4(12)2-17-9(16)7(8)15/h3-16H,1-2H2,InChI=1S/C10H18O9/c11-1-3-5(13)7(15)10(18-3)19-8-6(14)4(2-12)17-9(8)16/h3-16H,1-2H2,InChI=1S/C10H18O9/c11-3-2-18-10(7(15)5(3)13)19-8-6(14)4(12)1-17-9(8)16/h3-16H,1-2H2,InChI=1S/C10H18O9/c11-1-4-5(13)6(14)10(18-4)19-8-3(12)2-17-9(16)7(8)15/h3-16H,1-2H2,InChI=1S/C10H18O9/c11-1-3-5(13)6(14)10(18-3)19-8-4(2-12)17-9(16)7(8)15/h3-16H,1-2H2,InChI=1S/C16H14N2O3/c1-9(21-2)10-5-3-7-12-14(10)17-13-8-4-6-11(16(19)20)15(13)18-12/h3-9H,1-2H3,(H,19,20),InChI=1S/C16H14N2O3/c1-9(19)10-5-3-7-12-14(10)17-13-8-4-6-11(15(13)18-12)16(20)21-2/h3-9,19H,1-2H3,InChI=1S/C16H14N2O3/c1-2-21-16-7-6-12(10-15(16)18(19)20)13-9-14-5-3-4-8-17(14)11-13/h3-11H,2H2,1H3,InChI=1S/C10H18O9/c11-1-4(13)7(15)5(14)3-18-10-9(17)8(16)6(2-12)19-10/h1,4-10,12-17H,2-3H2,InChI=1S/C10H18O9/c11-1-4(13)7(15)6(2-12)19-10-9(17)8(16)5(14)3-18-10/h1,4-10,12-17H,2-3H2,InChI=1S/C10H18O9/c11-1-4(13)9(5(14)2-12)19-10-8(17)7(16)6(15)3-18-10/h1,4-10,12-17H,2-3H2,InChI=1S/C10H18O9/c11-1-4(14)9(5(15)2-12)19-10-8(17)7(16)6(3-13)18-10/h1,4-10,12-17H,2-3H2,InChI=1S/C11H14N4O5/c16-2-6-8(18)9(19)11(20-6)15-4-14-7-5(17)1-12-3-13-10(7)15/h3-4,6,8-9,11,16,18-19H,1-2H2,(H,12,13),InChI=1S/C10H18O9/c11-1-4(13)7(15)6(2-12)19-10-9(17)8(16)5(14)3-18-10/h2,4-11,13-17H,1,3H2,InChI=1S/C10H18O9/c11-3-1-17-10(8(15)5(3)12)18-2-4-6(13)7(14)9(16)19-4/h3-16H,1-2H2,InChI=1S/C13H15FN2O4/c14-7-2-1-3-8(4-7)16-13(17)20-10-6-19-11-9(15)5-18-12(10)11/h1-4,9-12H,5-6,15H2,(H,16,17),InChI=1S/C16H14N2O3/c1-2-21-15(19)9-14-16(20)18-13-8-11-6-4-3-5-10(11)7-12(13)17-14/h3-8H,2,9H2,1H3,(H,18,20),InChI=1S/C11H14N4O5/c1-14-5-2-3-7(17)15(10(5)12-13-14)11-9(19)8(18)6(4-16)20-11/h2-3,6,8-9,11,16,18-19H,4H2,1H3,InChI=1S/C16H14N2O3/c1-21-10-2-3-11-12-4-5-17-13-6-9(8-19)16(20)18(15(12)13)14(11)7-10/h2-5,7,9,19H,6,8H2,1H3,InChI=1S/C16H14N2O3/c1-18-13-5-3-2-4-12(13)17-16(18)9-15(21)11-7-6-10(19)8-14(11)20/h2-8,19-20H,9H2,1H3,InChI=1S/C16H14N2O3/c17-11-7-5-10(6-8-11)14(19)9-16(21)12-3-1-2-4-13(12)18-15(16)20/h1-8,21H,9,17H2,(H,18,20),InChI=1S/C11H14N4O5/c1-14-3-13-9-6(10(14)19)12-4-15(9)11-8(18)7(17)5(2-16)20-11/h3-5,7-8,11,16-18H,2H2,1H3,InChI=1S/C11H14N4O5/c1-19-8-7(17)5(2-16)20-11(8)15-4-14-6-9(15)12-3-13-10(6)18/h3-5,7-8,11,16-17H,2H2,1H3,(H,12,13,18),InChI=1S/C11H14N4O5/c1-19-8-5(2-16)20-11(7(8)17)15-4-14-6-9(15)12-3-13-10(6)18/h3-5,7-8,11,16-17H,2H2,1H3,(H,12,13,18),InChI=1S/C16H14N2O3/c1-17-6-5-11-10-4-3-9(21-2)7-12(10)18-15(11)13(17)8-14(19)16(18)20/h3-7,13H,8H2,1-2H3,InChI=1S/C16H14N2O3/c1-20-13-6-2-5-12-8-14(21-15(12)13)16(19)18-10-11-4-3-7-17-9-11/h2-9H,10H2,1H3,(H,18,19),InChI=1S/C16H14N2O3/c1-20-13-7-4-5-11-9-14(21-15(11)13)16(19)18-10-12-6-2-3-8-17-12/h2-9H,10H2,1H3,(H,18,19),InChI=1S/C11H14N4O5/c1-19-2-5-7(16)8(17)11(20-5)15-4-14-6-9(15)12-3-13-10(6)18/h3-5,7-8,11,16-17H,2H2,1H3,(H,12,13,18),InChI=1S/C16H14N2O3/c19-12-6-4-11(5-7-12)18-16(20)10-21-15-3-1-2-14-13(15)8-9-17-14/h1-9,17,19H,10H2,(H,18,20),InChI=1S/C16H14N2O3/c1-19-13-7-10-12(8-14(13)20-2)21-9-11-16(10)17-15-5-3-4-6-18(11)15/h3-8H,9H2,1-2H3,InChI=1S/C16H14N2O3/c1-20-14-12-13-10(7-8-17-12)9-5-3-4-6-11(9)18(13)16(19)15(14)21-2/h3-8,14-15H,1-2H3,InChI=1S/C16H14N2O3/c1-20-13-7-10-9-5-6-17-11-3-4-15(19)18(16(9)11)12(10)8-14(13)21-2/h5-8H,3-4H2,1-2H3,InChI=1S/C16H14N2O3/c1-17-11-8-7-10(14(17)19)12-13(11)16(21)18(15(12)20)9-5-3-2-4-6-9/h2-8,10-13H,1H3,InChI=1S/C16H14N2O3/c1-21-14-9-5-4-8-13(14)17-10-18-15(19)11-6-2-3-7-12(11)16(18)20/h2-9,17H,10H2,1H3,InChI=1S/C16H14N2O3/c1-10-17-15-8-5-12(19)9-14(15)16(20)18(10)11-3-6-13(21-2)7-4-11/h3-9,19H,1-2H3,InChI=1S/C16H14N2O3/c17-8-9-21-13-6-7-14(16(19)11-13)15(18-20)10-12-4-2-1-3-5-12/h1-7,11,19-20H,9-10H2,InChI=1S/C16H14N2O3/c1-8-4-12(19)17(3)14-10(8)6-11-9(2)5-13(20)18-7-21-16(14)15(11)18/h4-6H,7H2,1-3H3,InChI=1S/C16H14N2O3/c19-15-16(20,12-8-4-5-9-13(12)17-15)10-14(18-21)11-6-2-1-3-7-11/h1-9,20-21H,10H2,(H,17,19),InChI=1S/C12H18N4S2/c13-11(14)17-6-4-9-2-1-3-10(8-9)5-7-18-12(15)16/h1-3,8H,4-7H2,(H3,13,14)(H3,15,16),InChI=1S/C16H14N2O3/c1-19-13-8-6-11(7-9-13)15-17-16(21-18-15)12-4-3-5-14(10-12)20-2/h3-10H,1-2H3,InChI=1S/C16H14N2O3/c1-19-13-7-3-11(4-8-13)15-17-18-16(21-15)12-5-9-14(20-2)10-6-12/h3-10H,1-2H3,InChI=1S/C15H23Br/c1-6-11(2)7-9-13-12(3)8-10-14(16)15(13,4)5/h6-7,13-14H,1,3,8-10H2,2,4-5H3,InChI=1S/C15H23Br/c1-11-7-9-15(10-8-11)12(2)5-6-13(16)14(15,3)4/h5,7,13H,6,8-10H2,1-4H3,InChI=1S/C15H23Br/c1-11-7-9-15(10-8-11)12(2)5-6-13(16)14(15,3)4/h7,13H,2,5-6,8-10H2,1,3-4H3,InChI=1S/C15H23Br/c1-10(2)12-8-13-11(3)6-5-7-15(13,4)14(16)9-12/h12-14H,1,3,5-9H2,2,4H3,InChI=1S/C15H23Br/c1-8(2)12-10-7-15(4)11(16)6-5-9(3)14(15)13(10)12/h8,10-14H,3,5-7H2,1-2,4H3,InChI=1S/C15H23Br/c1-10(2)12-7-8-15(4)13(9-12)11(3)5-6-14(15)16/h5,12-14H,1,6-9H2,2-4H3,InChI=1S/C15H23Br/c1-10(2)12-7-8-15(4)13(9-12)11(3)5-6-14(15)16/h12-14H,1,3,5-9H2,2,4H3 282.09831081191,282.10227214800005,282.10227214800005,282.095082156,282.095082156,282.100442308,282.09641954800003,282.09641954800003,282.095082156,282.100442308,282.10227214800005,282.095082156,282.095082156,282.095082156,282.095082156,282.095082156,282.095082156,282.095082156,282.100442308,282.100442308,282.100442308,282.095082156,282.095082156,282.095082156,282.095082156,282.096419548,282.095082156,282.095082156,282.10158518000003,282.100442308,282.096419548,282.100442308,282.100442308,282.100442308,282.096419548,282.09641954800003,282.096419548,282.100442308,282.100442308,282.100442308,282.096419548,282.100442308,282.100442308,282.100442308,282.100442308,282.100442308,282.100442308,282.100442308,282.100442308,282.100442308,282.100442308,282.097288576,282.100442308,282.100442308,282.09831283600005,282.09831283600005,282.09831283600005,282.09831283600005,282.09831283600005,282.09831283600005,282.09831283600005 CNP0062144,CNP0018431,CNP0225488,CNP0164354,CNP0318799,CNP0111026,CNP0255676,CNP0310332,CNP0141457,CNP0057752,CNP0213309,CNP0148798,CNP0187943,CNP0250193,CNP0129435,CNP0106592,CNP0232787,CNP0237279,CNP0132370,CNP0187642,CNP0369243,CNP0148893,CNP0162810,CNP0218383,CNP0282480,CNP0027629,CNP0215109,CNP0202799,CNP0010528,CNP0279508,CNP0068308,CNP0240789,CNP0039353,CNP0365641,CNP0002345,CNP0193987,CNP0348864,CNP0373763,CNP0204946,CNP0300618,CNP0268094,CNP0171068,CNP0180160,CNP0277596,CNP0319118,CNP0197350,CNP0352815,CNP0119492,CNP0397788,CNP0304675,CNP0315931,CNP0109793,CNP0371295,CNP0038428,CNP0113468,CNP0181307,CNP0281312,CNP0429220,CNP0433883,CNP0435065,CNP0436643 C13H16NO6-,C15H19ClO3,C15H19ClO3,C10H18O9,C10H18O9,C16H14N2O3,C11H14N4O5,C11H14N4O5,C10H18O9,C16H14N2O3,C15H19ClO3,C10H18O9,C10H18O9,C10H18O9,C10H18O9,C10H18O9,C10H18O9,C10H18O9,C16H14N2O3,C16H14N2O3,C16H14N2O3,C10H18O9,C10H18O9,C10H18O9,C10H18O9,C11H14N4O5,C10H18O9,C10H18O9,C13H15FN2O4,C16H14N2O3,C11H14N4O5,C16H14N2O3,C16H14N2O3,C16H14N2O3,C11H14N4O5,C11H14N4O5,C11H14N4O5,C16H14N2O3,C16H14N2O3,C16H14N2O3,C11H14N4O5,C16H14N2O3,C16H14N2O3,C16H14N2O3,C16H14N2O3,C16H14N2O3,C16H14N2O3,C16H14N2O3,C16H14N2O3,C16H14N2O3,C16H14N2O3,C12H18N4S2,C16H14N2O3,C16H14N2O3,C15H23Br,C15H23Br,C15H23Br,C15H23Br,C15H23Br,C15H23Br,C15H23Br nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Organooxygen compounds,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Indolonaphthyridine alkaloids,nan,Pyrrolidines,nan,nan,nan,Quinolines and derivatives,nan,nan,Azoles,Phenol ethers,nan,nan,nan,nan,nan,nan,nan O=C([O-])C1=CC=C(C=C1)NC2OC(C)C(O)C(O)C2O,ClC(C=C)C(O)CC1OC2CC1OC2CC=CC#C,ClCC=CC(O)CC1OC2CC1OC2CC=CC#C,O=C(O)CC(O)COC1OC(CO)C(O)C(O)C1O,O=C(O)CC(OC1OC(CO)C(O)C(O)C1O)CO,O=C(O)C=1C=CC(=O)N(C1)CCC2=CNC=3C=CC=CC32,O=C(NC=1C=C(C=C(C1)[N+](=O)[O-])[N+](=O)[O-])NC(C)(C)C,O=C(NC=1C=C(C=C(C1)[N+](=O)[O-])[N+](=O)[O-])NC(C)CC,O=C(O)C(O)(C)COC1OC(CO)C(O)C(O)C1O,O=C(NC1=CC=C(C=CC=2C=CC=CC2)C(=C1)[N+](=O)[O-])C,O=C1OC2(C)CCC3(C1=CC(=O)CC3(C)C)CC2Cl,OCC1OC(OCC2OC(O)C(O)C2O)C(O)C1O,OC1OCC(OC2OCC(O)C(O)C2O)C(O)C1O,OC1OCC(O)C(OC2OCC(O)C(O)C2O)C1O,OCC1OC(O)C(OC2OC(CO)C(O)C2O)C1O,OC1OCC(O)C(O)C1OC2OCC(O)C(O)C2O,OCC1OC(OC2C(O)COC(O)C2O)C(O)C1O,OCC1OC(OC2C(O)C(O)OC2CO)C(O)C1O,O=C(O)C1=CC=CC2=NC=3C(N=C21)=CC=CC3C(OC)C,O=C(OC)C1=CC=CC2=NC=3C(N=C21)=CC=CC3C(O)C,O=[N+]([O-])C=1C=C(C=CC1OCC)C=2C=C3C=CC=CN3C2,O=CC(O)C(O)C(O)COC1OC(CO)C(O)C1O,O=CC(O)C(O)C(OC1OCC(O)C(O)C1O)CO,O=CC(O)C(OC1OCC(O)C(O)C1O)C(O)CO,O=CC(O)C(OC1OC(CO)C(O)C1O)C(O)CO,O=C1C=2N=CN(C2N=CNC1)C3OC(CO)C(O)C3O,O=CC(OC1OCC(O)C(O)C1O)C(O)C(O)CO,OC1OC(COC2OCC(O)C(O)C2O)C(O)C1O,O=C(OC1COC2C1OCC2N)NC=3C=CC=C(F)C3,O=C(OCC)CC1=NC=2C=C3C=CC=CC3=CC2NC1=O,O=C1C=CC2=C(N=NN2C)N1C3OC(CO)C(O)C3O,O=C1N2C=3C=C(OC)C=CC3C=4C=CN=C(C42)CC1CO,O=C(C1=CC=C(O)C=C1O)CC2=NC=3C=CC=CC3N2C,O=C1NC=2C=CC=CC2C1(O)CC(=O)C3=CC=C(N)C=C3,O=C1C=2N=CN(C2N=CN1C)C3OC(CO)C(O)C3O,OC1=NC=NC2=C1N=CN2C3OC(CO)C(O)C3OC,OC1=NC=NC2=C1N=CN2C3OC(CO)C(OC)C3O,O=C1C(=O)CC2C3=C(C=CN2C)C4=CC=C(OC)C=C4N13,O=C(NCC=1C=NC=CC1)C=2OC=3C(OC)=CC=CC3C2,O=C(NCC1=NC=CC=C1)C=2OC=3C(OC)=CC=CC3C2,OC1=NC=NC2=C1N=CN2C3OC(COC)C(O)C3O,O=C(NC1=CC=C(O)C=C1)COC2=CC=CC=3NC=CC23,N1=C2C=CC=CN2C3=C1C4=CC(OC)=C(OC)C=C4OC3,O=C1N2C=3C=CC=CC3C=4C=CN=C(C42)C(OC)C1OC,O=C1N2C=3C=C(OC)C(OC)=CC3C=4C=CN=C(C42)CC1,O=C1N(C=2C=CC=CC2)C(=O)C3C4C=CC(C(=O)N4C)C13,O=C1C=2C=CC=CC2C(=O)N1CNC=3C=CC=CC3OC,O=C1C=2C=C(O)C=CC2N=C(N1C3=CC=C(OC)C=C3)C,N#CCOC1=CC=C(C(O)=C1)C(=NO)CC=2C=CC=CC2,O=C1C=C(C=2C=C3C(=CC(=O)N4C3=C(OC4)C2N1C)C)C,O=C1NC=2C=CC=CC2C1(O)CC(=NO)C=3C=CC=CC3,N=C(SCCC1=CC=CC(=C1)CCSC(=N)N)N,N=1OC(=NC1C=2C=CC(OC)=CC2)C=3C=CC=C(OC)C3,N=1N=C(OC1C=2C=CC(OC)=CC2)C=3C=CC(OC)=CC3,BrC1CCC(=C)C(CC=C(C=C)C)C1(C)C,BrC1CC=C(C)C2(CC=C(C)CC2)C1(C)C,BrC1CCC(=C)C2(CC=C(C)CC2)C1(C)C,BrC1CC(C(=C)C)CC2C(=C)CCCC12C,BrC1CCC(=C)C2C3C(CC12C)C3C(C)C,BrC1CC=C(C)C2CC(C(=C)C)CCC12C,BrC1CCC(=C)C2CC(C(=C)C)CCC12C 382,382,382,382,382,382,382,382,382,382,382,382,382,382,382,382,382,382,382,382,382,382,382,382,382,382,382,382,382,382,382,382,382,382,382,382,382,382,382,382,382,382,382,382,382,382,382,382,382,382,382,382,382,382,382,382,382,382,382,382,382 1.0,0.004854835591279899,0.004802108080310052,0.004784096795628149,0.004783443263021227,0.005342983822084826,0.004751455219588143,0.004767042664723661,0.004602526966098004,0.00469549767829025,0.004560567413544094,0.004425554347279182,0.004424202424705642,0.004422618405064122,0.00438120698122649,0.0043687702411959834,0.004365325271601917,0.004368359580793802,0.004762351439807438,0.004706259087135007,0.004405272929812753,0.004254003080107424,0.004255762831930672,0.0042550899005534765,0.004257091148432213,0.004307276829744624,0.004203678044312283,0.004163623016770987,0.004221480779820623,0.004475764445351982,0.00423396380178567,0.004591524263478462,0.004342765421765124,0.004299258734574333,0.004108973821625803,0.0040581936188856926,0.004056492541262837,0.0043283151951421465,0.00413023325571896,0.00411551834855804,0.003986211397648599,0.004086891701380497,0.00394012485223149,0.004202296946978556,0.004258566321032394,0.003773736884882812,0.0037471949476037157,0.0037454948767794535,0.0037885581237420782,0.0037820413748313603,0.003686403071852087,0.003526854105619294,0.0030984625945347727,0.003075003918974228,0.0025178626041410957,0.002508808885655946,0.0025132868908697547,0.0025130895432730962,0.002513026300507299,0.0025113053601616593,0.0025130895432730962 1.0,0.9708439449332724,0.9702661474307716,0.9538258985552692,0.9469770467398798,0.9434120623426134,0.9333695722166706,0.9168305344290476,0.9168305344290476,0.8829829896335843,0.8695526764445811,0.8467540488279458,0.8386873963381025,0.8116929635141242,0.7841156798938782,0.7810677664313576,0.7715771664059746,0.7681385325833491,0.7676710598900437,0.7676710598900437,0.7625791110561948,0.7625791110561948,0.6877518047836194,0.685879951227153,0.5168963906711022,0.432658101024487,0.4185441647350673,0.4033079183527562,0.3980569357197818,0.3079380633199273,0.3036185871212403,0.3036185871212403,0.3005073913811432,0.2082208604696848,0.1310566192229006 InChI=1S/C33H32O8/c1-38-26-16-25-22(14-24(35)32(41-25)23-15-27(39-2)31(37)33(40-3)30(23)36)28-19(11-17-7-5-4-6-8-17)12-18-13-20(34)9-10-21(18)29(26)28/h4-10,13,15-16,19,24,32,34-37H,11-12,14H2,1-3H3,InChI=1S/C26H36O13/c1-25(8-15(28)12-6-7-37-11-12)14-5-3-4-13(22(32)36-2)18(14)16(9-26(25,35)24(33)34)38-23-21(31)20(30)19(29)17(10-27)39-23/h6-7,11,14-17,19-21,23,27-31,35H,3-5,8-10H2,1-2H3,(H,33,34),InChI=1S/C26H36O13/c1-2-3-4-5-10-35-24-22(32)21(31)20(30)18(39-24)12-36-25-23(33)26(34,14-38-25)13-37-19(29)9-7-15-6-8-16(27)17(28)11-15/h3-4,6-9,11,18,20-25,27-28,30-34H,2,5,10,12-14H2,1H3,InChI=1S/C32H32N2O7/c1-2-3-4-5-6-7-8-11-14-17-26(37)33-23-22-32(40,31-30(41-31)29(23)39)21-16-13-10-9-12-15-18-27(38)34-28-24(35)19-20-25(28)36/h2-18,21-22,30-31,35,40H,19-20H2,1H3,(H,33,37)(H,34,38),InChI=1S/C28H32N2O10/c1-4-13-15(9-19-22-16(10-21(32)30(19)2)14-7-5-6-8-18(14)29-22)17(26(36)37-3)12-38-27(13)40-28-25(35)24(34)23(33)20(11-31)39-28/h4-8,10,12-13,15,20,23-25,27-29,31,33-35H,1,9,11H2,2-3H3,InChI=1S/C34H28N4O4/c1-2-42-23-18-16-22(17-19-23)35-32(39)25-13-7-9-15-28(25)38-33(40)29-20-26-24-12-6-8-14-27(24)36-30(26)31(37(29)34(38)41)21-10-4-3-5-11-21/h3-19,29,31,36H,2,20H2,1H3,(H,35,39),InChI=1S/C28H32N2O10/c1-3-12-14-8-18-21-15(13-6-4-5-7-17(13)30-21)9-19(29-18)26(35)37-11-20-22(31)23(32)24(33)28(39-20)40-27(12)38-10-16(14)25(34)36-2/h3-7,10,12,14,18-20,22-24,27-33H,1,8-9,11H2,2H3,InChI=1S/C34H28N4O4/c1-42-23-17-15-21(16-18-23)20-35-32(39)25-12-6-8-14-28(25)38-33(40)29-19-26-24-11-5-7-13-27(24)36-30(26)31(37(29)34(38)41)22-9-3-2-4-10-22/h2-18,29,31,36H,19-20H2,1H3,(H,35,39),InChI=1S/C34H28N4O4/c1-42-29-18-10-5-13-22(29)20-35-32(39)24-15-7-9-17-27(24)38-33(40)28-19-25-23-14-6-8-16-26(23)36-30(25)31(37(28)34(38)41)21-11-3-2-4-12-21/h2-18,28,31,36H,19-20H2,1H3,(H,35,39),InChI=1S/C26H36O13/c1-11-10-16-26(35,25(7,34)22(32)39-16)21(38-14(4)29)19-23(5,9-8-15(30)24(19,6)33)20(37-13(3)28)17(31)18(11)36-12(2)27/h8-10,15-21,30-31,33-35H,1-7H3,InChI=1S/C34H28N4O4/c1-34-30-26(25-11-5-7-13-28(25)36-30)19-20-37(34)33(41)38(32(34)40)29-14-8-6-12-27(29)31(39)35-23-15-17-24(18-16-23)42-21-22-9-3-2-4-10-22/h2-18,36H,19-21H2,1H3,(H,35,39),InChI=1S/C26H36O13/c1-12-7-8-19-18(9-32-13(2)27)10-34-25(21(12)19)39-26-24(37-17(6)31)23(36-16(5)30)22(35-15(4)29)20(38-26)11-33-14(3)28/h10,12,19-26H,7-9,11H2,1-6H3,InChI=1S/C26H36O13/c1-11(28)36-22-14(29)7-15(37-23-21(32)20(31)19(30)17(9-27)38-23)13-3-5-26(34)24(33)39-16(12-4-6-35-10-12)8-25(26,2)18(13)22/h4,6,10,13-23,27,29-32,34H,3,5,7-9H2,1-2H3,InChI=1S/C27H37ClO10/c1-6-7-8-9-10-11-15-27(34)16-20(28)24(33)23(27)26(38-19(4)31)25(37-18(3)30)21(36-17(2)29)13-12-14-22(32)35-5/h7-8,10-11,16,21,23,25-26,34H,6,9,12-15H2,1-5H3,InChI=1S/C26H36O13/c1-12-9-18(34-14(3)28)10-26(7,8)20(12)24(32)39-25-23(37-17(6)31)22(36-16(5)30)21(35-15(4)29)19(38-25)11-33-13(2)27/h18-19,21-23,25H,9-11H2,1-8H3,InChI=1S/C26H36O13/c1-9-3-4-11-13(7-35-24(32)17(9)11)22(30)37-15-5-12-14(8-36-25(33)18(12)10(15)2)23(31)39-21-16(6-27)38-26(34)20(29)19(21)28/h7-12,15-21,24-29,32-34H,3-6H2,1-2H3,InChI=1S/C26H36O13/c1-9(2)12-5-11(36-25-22(34)20(32)18(30)15(7-27)37-25)6-14-13(12)4-10(3)24(17(14)29)39-26-23(35)21(33)19(31)16(8-28)38-26/h4-6,9,15-16,18-23,25-35H,7-8H2,1-3H3,InChI=1S/C28H36N4O4S2/c1-20-7-9-23(10-8-20)38(35,36)32-16-12-21(13-17-32)27(33)31-26(14-18-37-2)28(34)29-15-11-22-19-30-25-6-4-3-5-24(22)25/h3-10,19,21,26,30H,11-18H2,1-2H3,(H,29,34)(H,31,33),InChI=1S/C34H28N4O4/c1-42-23-17-15-22(16-18-23)31-30-26(24-11-5-7-13-27(24)36-30)19-29-33(40)38(34(41)37(29)31)28-14-8-6-12-25(28)32(39)35-20-21-9-3-2-4-10-21/h2-18,29,31,36H,19-20H2,1H3,(H,35,39),InChI=1S/C34H28N4O4/c1-42-23-13-9-12-22(18-23)31-30-26(24-14-5-7-16-27(24)36-30)19-29-33(40)38(34(41)37(29)31)28-17-8-6-15-25(28)32(39)35-20-21-10-3-2-4-11-21/h2-18,29,31,36H,19-20H2,1H3,(H,35,39),InChI=1S/C34H28N4O4/c1-42-25-11-7-10-23(18-25)31-30-27(26-12-5-6-13-28(26)36-30)19-29-33(40)37(34(41)38(29)31)24-16-14-22(15-17-24)32(39)35-20-21-8-3-2-4-9-21/h2-18,29,31,36H,19-20H2,1H3,(H,35,39),InChI=1S/C34H28N4O4/c1-42-25-17-13-22(14-18-25)31-30-27(26-9-5-6-10-28(26)36-30)19-29-33(40)37(34(41)38(29)31)24-15-11-23(12-16-24)32(39)35-20-21-7-3-2-4-8-21/h2-18,29,31,36H,19-20H2,1H3,(H,35,39),InChI=1S/C27H32N4O9/c1-6-28-21(32)17(22(33)29(7-2)25(28)36)18-16-14(12-15-19(20(16)38-5)40-13-39-15)10-11-27(18)23(34)30(8-3)26(37)31(9-4)24(27)35/h12,17-18H,6-11,13H2,1-5H3,InChI=1S/C33H32O8/c1-38-29-11-20(12-30(39-2)33(29)37)26-17-41-27-9-8-22-24(31(27)32(26)36)7-6-23-25(22)13-21(35)14-28(23)40-16-19-5-3-4-18(10-19)15-34/h3-5,8-14,26,32,34-37H,6-7,15-17H2,1-2H3,InChI=1S/C33H32O8/c1-40-28-18-26(36)30(24(34)15-13-20-9-5-3-6-10-20)32(38)22(28)17-23-29(41-2)19-27(37)31(33(23)39)25(35)16-14-21-11-7-4-8-12-21/h3-12,18-19,36-39H,13-17H2,1-2H3,InChI=1S/C33H32O8/c1-38-23-7-9-30-26(14-23)31(36)28(16-40-30)29-17-41-33-20(13-24(39-2)15-27(33)32(29)37)10-19-12-22(35)6-8-25(19)18-4-3-5-21(34)11-18/h3-9,11-15,28-29,31-32,34-37H,10,16-17H2,1-2H3,InChI=1S/C33H32O8/c1-14-6-15-8-16-9-23(41-5)29(31(38)25(16)30(37)24(15)20(34)7-14)26-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C33H32O8,C26H36O13,C26H36O13,C32H32N2O7,C28H32N2O10,C34H28N4O4,C28H32N2O10,C34H28N4O4,C34H28N4O4,C26H36O13,C34H28N4O4,C26H36O13,C26H36O13,C27H37ClO10,C26H36O13,C26H36O13,C26H36O13,C28H36N4O4S2,C34H28N4O4,C34H28N4O4,C34H28N4O4,C34H28N4O4,C27H32N4O9,C33H32O8,C33H32O8,C33H32O8,C33H32O8,C26H36O13,C33H32O8,C33H32O8,C33H32O8,C33H32O8,C33H32O8,C33H32O8,C27H38Cl2N2O6 nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Tetralins,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan 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642.257730796,642.257730796,642.2512059359999,642.257730796,642.2443044959998,642.2443044959998,642.2443044959998,642.2523706439999,642.2523706439999,642.2577307959999,642.246497416,642.247834808,642.2577307959999,642.2577307959999,642.2577307959999,642.257730796,642.2577307959999 CNP0239962,CNP0385335,CNP0152324,CNP0393736,CNP0425117,CNP0139055,CNP0298640,CNP0204961,CNP0335516,CNP0313471,CNP0227929,CNP0296544,CNP0179758,CNP0163917,CNP0311246,CNP0127373,CNP0172923 C36H38N2O9,C36H38N2O9,C35H38N4O6S,C36H38N2O9,C31H43ClO12,C31H43ClO12,C31H43ClO12,C30H42O15,C30H42O15,C36H38N2O9,C37H38O10,C38H34N4O6,C36H38N2O9,C36H38N2O9,C36H38N2O9,C36H38N2O9,C36H38N2O9 nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan O=C(C=CC=1C=C(OC)C=C(OC(C(=O)NCCC2=CC=C(O)C=C2)C(O)C3=CC=C(O)C(OC)=C3)C1)NCCC4=CC=C(O)C=C4,O=C(C=CC1=CC=C(OC(C(=O)NCCC2=CC=C(O)C=C2)C(O)C3=CC=C(O)C(OC)=C3)C(OC)=C1)NCCC4=CC=C(O)C=C4,O=C1C=C2C(=CC=C1NC(C(=O)NCCC3=NC(=CS3)C=4C=CC=CC4)C)C5=C(OC)C(OC)=C(OC)C=C5CCC2NC(=O)C,OC1=CC=C(C=C1)CCN=C(O)C(=CC=2C=C(OC)C(O)=C(OC)C2)C3=CC(O)=C(O)C=C3CCC(O)=NCCC4=CC=C(O)C=C4,O=C(OC1CCC(=C)C(Cl)C2OC(=O)C(C)C2(O)C(OC(=O)C)C3C4(OC4)C(OC(=O)C)CC(OC(=O)C(C)CC)C13C)C,O=C(OC1CCC(=C)C(Cl)C2OC(=O)C(C)C2(O)C(OC(=O)C)C3C4(OC4)C(OC(=O)C)CC(OC(=O)CC(C)C)C13C)C,O=C(OC1CCC(=C)C(Cl)C2OC(=O)C(C)C2(O)C(OC(=O)C)C3C4(OC4)C(OC(=O)CC(C)C)CC(OC(=O)C)C13C)C,O=C(O)CC(O)(C)CC(=O)OC(C(=O)O)C1=CC(=C(OC2OC(CO)C(O)C(O)C2O)C(O)=C1CC=C(C)CO)CC=C(C)C,O=C1OC(C)CCCC(=O)CCCC=CC=2C=C(OC3OC(CO)C(O)C(O)C3O)C=C(OC4OC(CO)C(O)C(O)C4O)C12,OC=1C=C(OC(C=2C=CC=C(C2)CO)CNC)C3=C4C=5C(=CC=6OCC(C7=CC(OC)=C(O)C(OC)=C7)C(O)C6C5CC3)NC(O)C14,O=C(O)C1=CC(OC2OC(CO)C(O)C(O)C2O)=C3C(O)=C(C(=O)CC4C=5C=CC=CC5C(CC=6C=CC=CC6)CC4)C(=CC3=C1)C,O=C(C=CC1=CC=C(O)C=C1)NCCC2=CNC3=CC=C(O)C(C=4C(O)=CC=C5NC=C(C54)CCNC(=O)C=CC6=CC=C(O)C=C6)=C32,O=C(OCC12C(OC(=O)C)CCC(C)C32OC(C)(C)C(C3)C(OC(=O)C=4C=CC=CC4)C1OC(=O)C=5C=NC=CC5)C=6C=NC=CC6,O=C(OC1CC(C)C23OC(C)(C)C(CC(OC(=O)C=4C=CC=CC4)C2(C)C1OC(=O)C)C3OC(=O)C=5C=NC=CC5)C=6C=NC=CC6,O=C(OCC12CC(OC(=O)C)CC(C)C32OC(C)(C)C(C3)C(OC(=O)C=4C=NC=CC4)C1OC(=O)C=5C=CC=CC5)C=6C=NC=CC6,O=C1N2CCC3=CC=4OCOC4C=C3C5C(O)C(OC)=CC25CC1C6N7CCC8=CC=9OCOC9C=C8C%10C(O)C(OC)=CC7%10CC6,O=C(N1CCCC1N=C(O)C=C(C)C)C2C(C=3C=CC=CC3)C4(OC5=CC=6OCOC6C(OC)=C5C2(O)C4O)C7=CC=C(OC)C=C7 719,719,719,719,719,719,719,719,719,719,719,719,719,719,719,719,719 1.0,0.01751583039199498,0.01681521197413285,0.015828380655182103,0.014497069031648829,0.014477956425465338,0.014475355404392896,0.015509780943373222,0.014170775758540116,0.01730614452016707,0.014885722819022106,0.013110294906350116,0.011846144895442673,0.011655038135366447,0.011361923945534027,0.011857913436750663,0.012493806155345264 1.0,0.740233090200914,0.0701197207627366 InChI=1S/C14H31NO/c1-3-4-5-6-7-8-9-10-11-12-14(16)13(2)15/h13-14,16H,3-12,15H2,1-2H3,InChI=1S/C14H31NO/c1-4-5-6-7-8-9-10-11-12-13-14-15(2,3)16/h4-14H2,1-3H3,InChI=1S/C12H28N4/c1-15-9-3-5-14-8-12-16(2)10-4-6-13-7-11-15/h13-14H,3-12H2,1-2H3/p+1 229.240564612,229.240564612,229.23867334809 CNP0291425,CNP0297830,CNP0168755 C14H31NO,C14H31NO,C12H29N4+ nan,nan,nan OC(CCCCCCCCCCC)C(N)C,[O-][N+](C)(C)CCCCCCCCCCCC,N1CCN(C)CCC[NH2+]CCN(C)CCC1 783,783,783 1.0,0.06023547723092589,0.10563760675750754 1.0 InChI=1S/C14H32N4/c1-13-5-9-17(3)12-8-16-14(2)6-10-18(4)11-7-15-13/h13-16H,5-12H2,1-4H3/p+1 257.26997347609 CNP0024717 C14H33N4+ nan N1CCN(C)CCC(C)[NH2+]CCN(C)CCC1C 926 1.0 nf_output/random_walk_output.tsv0000644000000000000000012554342614545340433016306 0ustar rootrootScore InChI FragmenterScore_Values MaximumTreeDepth SmilesOfExplPeaks MonoisotopicMass Identifier MolecularFormula FormulasOfExplPeaks InChIKey2 InChIKey1 FragmenterScore ExplPeaks NoExplPeaks NumberPeaksUsed cluster index uid chw_prob 1.0 InChI=1S/C21H21ClO5/c1-6-7-9(2)13-8-14(23)10(3)19-20(13)26-18-12(5)17(24)16(22)11(4)15(18)21(25)27-19/h6-9,23-24H,1-5H3 896.0;1562.0;1168.0;1684.0;1584.0;1168.0;1332.0;1056.0;2044.0;1772.0;1672.0;796.0;696.0;696.0;796.0 2 57.0697:[C](=[C])[C][C];95.0496:[c]([C])[c]c([c][C])[O];107.0491:c1([C])c([c][c][c][c]1)[O];107.0858:[C]([C])=[C][C]([C])[c][c][c];133.0971:[C]([C])=[C][C]([C])[c][c][c][c][C];135.0812:[C]([C])c1[c]c(c([C])[c][c]1)[O];147.0806:[C]([C])([C])c1[c]c(c([C])[c][c]1)[O];149.0226:c1([C])c([c][c][c]c1O[C]=O)[O];163.1114:[C]([C])=[C][C]([C])[c][c][c]c([C])[c][O];276.9866:c1([C])c2c(c([C])c(c1Cl)[O])O[c]c([c][c][O])OC2=O;277.9879:c1([C])c2c(c([C])c(c1Cl)[O])O[c]c([c][c][O])OC2=O;331.0493:c1([C])c([c]c([C])c2c1OC(c3c([C])c(c(c([C])c3O2)[O])Cl)=O)[O];332.0558:c1([C])c([c]c([C])c2c1OC(c3c([C])c(c(c([C])c3O2)[O])Cl)=O)[O];333.0498:c1([C])c([c]c([C])c2c1OC(c3c([C])c(c(c([C])c3O2)[O])Cl)=O)[O];334.0536:c1([C])c([c]c([C])c2c1OC(c3c([C])c(c(c([C])c3O2)[O])Cl)=O)[O] 388.107751452 CNP0436113 C21H21ClO5 57.0697:[C4H6+2H]+H+;95.0496:[C6H7O]+;107.0491:[C7H5O+H]+H+;107.0858:[C8H9+H]+H+;133.0971:[C10H12]+H+;135.0812:[C9H9O+H]+H+;147.0806:[C10H10O]+H+;149.0226:[C8H5O3]+;163.1114:[C11H13O+H]+H+;276.9866:[C13H8ClO5-2H]+;277.9879:[C13H8ClO5-H]+;331.0493:[C17H13ClO5-H]+;332.0558:[C17H13ClO5]+;333.0498:[C17H13ClO5]+H+;334.0536:[C17H13ClO5+H]+H+ UHFFFAOYSA YHFVEOLVMJRQPS 389.768982633344 57.0697_158.6;95.0496_72.9;107.0491_523.3;107.0858_66.6;133.0971_66.6;135.0812_63.4;147.0806_364.7;149.0226_76.1;163.1114_396.4;276.9866_412.3;277.9879_77.7;331.0493_112.6;332.0558_174.4;333.0498_999.0;334.0536_206.1 15 29 968 968_CNP0436113 1.0 0.9181600181907263 InChI=1S/C17H17ClN6O3/c1-22-6-8-23(9-7-22)17(26)27-16-14-13(19-4-5-20-14)15(25)24(16)12-3-2-11(18)10-21-12/h2-5,10,16H,6-9H2,1H3 1834.0;753.0;653.0;610.0;610.0;710.0;865.0;1213.0;1834.0;665.0;1786.0;1629.0 2 70.0653:[C][C]N([C])[C];71.0686:[C][C]N([C])[C];115.0859:[C]1[C][N][C][C]N1[C]=O;116.0905:[C]([C][N][C])N([C])[C]=O;149.0226:[c]1[c]nc2c([C]([N]C2=O)[O])n1;204.9686:[c]1[c]c([c]nc1N2C([c][c][C]2[O])=O)Cl;274.9906:[c]1[c]nc2c([C](N(c([c])n[c][c]Cl)C2=O)O[C]=O)n1;276.9866:[c]1[c]nc2c([C](N([c]n[c][c]Cl)C2=O)OC([N])=O)n1;331.0493:[c]1[c]c([c]nc1N2C(c3c([C]2OC([N][C][C])=O)n[c][c]n3)=O)Cl;332.0558:[c]1[c]c([c]nc1N2C(c3c([C]2OC([N][C][C])=O)n[c][c]n3)=O)Cl;333.0498:[c]1[c]c([c]nc1N2C(c3c([C]2OC([N][C][C])=O)n[c][c]n3)=O)Cl;334.0536:[c]1[c]nc2c([C](N([c]n[c][c]Cl)C2=O)OC([N][C][C][N][C])=O)n1 388.1050660840001 CNP0052217 C17H17ClN6O3 70.0653:[C4H9N-H]+;71.0686:[C4H9N]+;115.0859:[C5H8N2O+2H]+H+;116.0905:[C5H9N2O+2H]+H+;149.0226:[C6H3N3O2]+;204.9686:[C9H4ClN2O2-2H]+;274.9906:[C11H5ClN4O3-H]+;276.9866:[C10H4ClN5O3]+;331.0493:[C14H10ClN5O3]+;332.0558:[C14H10ClN5O3]+H+;333.0498:[C14H10ClN5O3+H]+H+;334.0536:[C13H11ClN6O3]+ UHFFFAOYSA GBBSUAFBMRNDJC 357.870296184812 70.0653_155.4;71.0686_63.4;115.0859_348.9;116.0905_65.0;149.0226_76.1;204.9686_63.4;274.9906_103.1;276.9866_412.3;331.0493_112.6;332.0558_174.4;333.0498_999.0;334.0536_206.1 12 29 968 968_CNP0052217 0.011674905715318555 0.8099714457913062 InChI=1S/C20H21ClN2O2S/c1-26-12-19(24)22-9-13-8-15(11-22)18-7-6-17(20(25)23(18)10-13)14-2-4-16(21)5-3-14/h2-7,13,15H,8-12H2,1H3 1549.0;1263.0;1363.0;2341.0;1363.0;1263.0;1263.0;1406.0;958.0;1322.0;960.0;1201.0 2 57.0697:[C]([C][C])[C];70.0653:[C]([C])([C])[C][n];71.0686:[C]([C])([C])[C][n];107.0491:[c][c]c(-c([c])[c])c=O;135.0812:[C]12[C][C]([C][N][C]1)c([c])n[C]2;147.0806:[c]([c])c1[C]2[C][C]([C][N][C]2)[C]n1;149.0226:[c]1[c]c([c][c]c1Cl)-[c][c][c];163.1114:[c]1[c][c]c(n2[C][C][C][C]([C])c12)=O;332.0558:[c]1[c]c([c][c]c1Cl)-c([c][c][c][C]([C])[C][N]C([C]S[C])=O)c=O;333.0498:[c]1[c]c([c][c]c1Cl)-c([c][c][c][C]([C])[C][N]C([C]S[C])=O)c=O;334.0536:[c]1[c]c([c][c]c1Cl)-c([c][c][c][C]([C])[C][N]C([C]S[C])=O)c=O;335.047:[c]1[c]c([c][c]c1Cl)-c([c])c(n[C][C]([C])[C][N]C([C]S[C])=O)=O 388.1012265920001 CNP0043683 C20H21ClN2O2S 57.0697:[C4H6+2H]+H+;70.0653:[C4H7N]+H+;71.0686:[C4H7N+H]+H+;107.0491:[C7H4O+2H]+H+;135.0812:[C8H11N2]+;147.0806:[C9H12N2-H]+;149.0226:[C9H6Cl]+;163.1114:[C10H10NO+2H]+H+;332.0558:[C17H16ClNO2S-H]+;333.0498:[C17H16ClNO2S]+;334.0536:[C17H16ClNO2S]+H+;335.047:[C16H17ClN2O2S-H]+ UHFFFAOYSA FNAOMYVDVAEQEO 315.70174638813614 57.0697_158.6;70.0653_155.4;71.0686_63.4;107.0491_523.3;135.0812_63.4;147.0806_364.7;149.0226_76.1;163.1114_396.4;332.0558_174.4;333.0498_999.0;334.0536_206.1;335.047_618.4 12 29 968 968_CNP0043683 0.011080532769705626 0.7552310281968692 InChI=1S/C20H21ClN2O2S/c1-26-12-19(25)22-9-13-8-15(11-22)20-17(6-7-18(24)23(20)10-13)14-2-4-16(21)5-3-14/h2-7,13,15H,8-12H2,1H3 1549.0;1263.0;1363.0;2341.0;1363.0;1263.0;1263.0;1570.0;960.0;1201.0 2 57.0697:[C]([C][C])[C];70.0653:[C]([C])([C])[C][n];71.0686:[C]([C])([C])[C][n];107.0491:[c]([c][c]-c([c])[c])c=O;149.0226:[c]1[c]c([c][c]c1Cl)-[c][c][c];163.1114:[c]1[c][c]c2[C]([C][C][C]n2c1=O)[C];332.0558:[c]1[c]c([c][c]c1Cl)-c([c][c]c=O)[c][C]([C])[C][N]C([C]S[C])=O;333.0498:[c]1[c]c([c][c]c1Cl)-c([c][c]c=O)[c][C]([C])[C][N]C([C]S[C])=O;334.0536:[c]1[c]c([c][c]c1Cl)-c([c][c]c=O)[c][C]([C])[C][N]C([C]S[C])=O;335.047:[c]1[c]c([c][c]c1Cl)-[c][c][c]c(n[C][C][C][N]C([C]S[C])=O)=O 388.101226592 CNP0038602 C20H21ClN2O2S 57.0697:[C4H6+2H]+H+;70.0653:[C4H7N]+H+;71.0686:[C4H7N+H]+H+;107.0491:[C7H4O+2H]+H+;149.0226:[C9H6Cl]+;163.1114:[C10H10NO+2H]+H+;332.0558:[C17H16ClNO2S-H]+;333.0498:[C17H16ClNO2S]+;334.0536:[C17H16ClNO2S]+H+;335.047:[C16H16ClN2O2S]+ UHFFFAOYSA JITBSRKXKSELRE 294.365629513428 57.0697_158.6;70.0653_155.4;71.0686_63.4;107.0491_523.3;149.0226_76.1;163.1114_396.4;332.0558_174.4;333.0498_999.0;334.0536_206.1;335.047_618.4 10 29 968 968_CNP0038602 0.01074087765891777 0.7248487737378124 InChI=1S/C21H16N4O2S/c1-15-9-11-16(12-10-15)19(26)20-24-25(17-6-3-2-4-7-17)21(28-20)23-22-14-18-8-5-13-27-18/h2-14H,1H3 1672.0;896.0;2200.0;1672.0;1324.0;1224.0;983.0;598.0 2 95.0496:[c]([c][c][C])[c][C]=O;107.0491:[c]1[c][c][c][c]c1[C]=O;147.0806:[c]1[c][c][c]c([c]1)-nc=NN=[C];149.0226:[c]1[c][c][c]c([c]1)-nc(=[N])s;332.0558:[c]1[c][c][c]c([c]1)-nc(=NN=[C]c2[c][c][c]o2)s[c]C(c([c])[c][c])=O;333.0498:[c]([c])[c]-n1c(=NN=[C]c2[c][c][c]o2)sc(C(c3[c][c][c][c][c]3)=O)n1;334.0536:[c]1[c][c][c]c([c]1)-n2c(=NN=[C]c3[c][c][c]o3)sc(C(c([c])[c])=O)n2;335.047:[c]1[c][c][c]c([c]1)-n2c(=NN=[C]c3[c][c][c]o3)sc(C(c([c])[c])=O)n2 388.099396752 CNP0105427 C21H16N4O2S 95.0496:[C6H5O+H]+H+;107.0491:[C7H4O+2H]+H+;147.0806:[C8H6N3+2H]+H+;149.0226:[C7H5N2S]+;332.0558:[C18H12N3O2S-2H]+;333.0498:[C17H10N4O2S-H]+;334.0536:[C17H11N4O2S-H]+;335.047:[C17H11N4O2S]+ UHFFFAOYSA RZWOWHKDQXCFDX 282.52356910281406 95.0496_72.9;107.0491_523.3;147.0806_364.7;149.0226_76.1;332.0558_174.4;333.0498_999.0;334.0536_206.1;335.047_618.4 8 29 968 968_CNP0105427 0.010441197567627836 0.6911329651132461 InChI=1S/C20H18ClFN2O3/c21-15-10-14-13(9-20(26)27-19(14)11-18(15)25)12-23-5-7-24(8-6-23)17-4-2-1-3-16(17)22/h1-4,9-11,25H,5-8,12H2 915.0;915.0;1629.0;1729.0;1934.0;2034.0;1137.0;1529.0;1629.0;1298.0;989.0;1934.0;1834.0;1324.0 2 70.0653:[C][C][N][C][C];71.0686:[C][C][N][C][C];95.0496:[C]1[C][N][C][C]N1[c];107.0491:[C]1[C][N][C][C]N1[c][c];115.0859:[C]([C])N([C][C])[c][c]F;116.0905:[C]([C])N([C][C])[c][c]F;133.0971:[c]1[c][c][c]c([c]1)N([C])[C][C];135.0812:[c]([c])[c][c]N1[C][C][N][C][C]1;147.0806:[c]([c][c])[c][c]N1[C][C][N][C][C]1;149.0226:[c]1[c][c]c([c]c1oc([c])=O)[O];163.1114:[c]1[c][c][c]c([c]1)N2[C][C][N][C][C]2;333.0498:[c]([c])c([c]F)[N][C][C][N][C]c1[c]c(=O)oc2[c]c(c([c]c12)Cl)[O];334.0536:[c]([c])c([c]F)[N][C][C][N][C]c1[c]c(=O)oc2[c]c(c([c]c12)Cl)[O];335.047:[C]1[C]N([C][C]N1[c][c]F)[C]c2[c]c(=O)oc3[c]c(c([c]c23)Cl)[O] 388.098998336 CNP0356906 C20H18ClFN2O3 70.0653:[C4H8N]+;71.0686:[C4H8N]+H+;95.0496:[C5H8N2-H]+;107.0491:[C6H9N2-2H]+;115.0859:[C6H8FN+H]+H+;116.0905:[C6H8FN+2H]+H+;133.0971:[C9H10N]+H+;135.0812:[C8H11N2]+;147.0806:[C9H12N2-H]+;149.0226:[C8H4O3]+H+;163.1114:[C10H12N2+2H]+H+;333.0498:[C16H12ClFN2O3-H]+;334.0536:[C16H12ClFN2O3]+;335.047:[C16H14ClFN2O3-H]+ UHFFFAOYSA HIWQYKORDZZMGD 269.3821926765563 70.0653_155.4;71.0686_63.4;95.0496_72.9;107.0491_523.3;115.0859_348.9;116.0905_65.0;133.0971_66.6;135.0812_63.4;147.0806_364.7;149.0226_76.1;163.1114_396.4;333.0498_999.0;334.0536_206.1;335.047_618.4 14 29 968 968_CNP0356906 0.01039550244679327 0.6667532104658395 InChI=1S/C20H18F2N2O2S/c1-2-27-17-7-8-24-18(17)19(25)23-16-6-3-11(9-14(16)20(24)26)13-5-4-12(21)10-15(13)22/h3-6,9-10,17-18H,2,7-8H2,1H3,(H,23,25) 1025.0;1125.0;925.0;925.0;1025.0;1125.0;1814.0;1877.0 2 70.0653:[C]1[C][C][C][N]1;71.0686:[C]1[C][C][C][N]1;147.0806:[C]([C])S[C][C]([C][O])[N][C];149.0226:c1([c])c([c])N=C([C][N]C1=O)[O];331.0493:[c]1[c]c([c]c(c1-c2[c][c]c3c([c]2)C([N][C]([C][S])C(=N3)[O])=O)F)F;332.0558:[c]1[c]c([c]c(c1-c2[c][c]c3c([c]2)C([N][C]([C][S])C(=N3)[O])=O)F)F;333.0498:[c]1[c]c([c]c(c1-c2[c][c]c3c([c]2)C([N][C]([C][S])C(=N3)[O])=O)F)F;334.0536:[c]1[c]c([c]c(c1-c2[c][c]c3c([c]2)C([N][C]([C][S])C(=N3)[O])=O)F)F 388.105705256 CNP0022957 C20H18F2N2O2S 70.0653:[C4H6N+H]+H+;71.0686:[C4H6N+2H]+H+;147.0806:[C6H10NOS+2H]+H+;149.0226:[C7H4N2O2]+H+;331.0493:[C16H9F2N2O2S]+;332.0558:[C16H9F2N2O2S]+H+;333.0498:[C16H9F2N2O2S+H]+H+;334.0536:[C16H9F2N2O2S+2H]+H+ UHFFFAOYSA CZXFUZRHCAYGIN 259.8797205107861 70.0653_155.4;71.0686_63.4;147.0806_364.7;149.0226_76.1;331.0493_112.6;332.0558_174.4;333.0498_999.0;334.0536_206.1 8 29 968 968_CNP0022957 0.010289950643448016 0.6530132984532674 InChI=1S/C19H20N2O5S/c1-20-16-5-3-4-6-18(16)26-14-11-17(19(20)22)21(12-14)27(23,24)15-9-7-13(25-2)8-10-15/h3-10,14,17H,11-12H2,1-2H3 1156.0;1256.0;832.0;272.0;2034.0;1729.0;1629.0;1529.0;1670.0;1263.0;980.0;1201.0 2 70.0653:[C]1[C][C][N][C]1;71.0686:[C]1[C][C][N][C]1;95.0496:[c]1[c]c([c][c][c]1)[O];107.0491:[c]1[c]c([c][c][c]1)O[C];135.0812:[c]([c])[c]c([c][c])O[C]([C])[C];147.0806:[c]1[c][c][c]c([c]1)O[C]([C][C])[C];149.0226:[C]1([C][C]N([C]1)[S](=O)=O)[O];163.1114:[c]1[c][c][c]c([c]1)O[C]2[C][C][N][C]2;331.0493:[c]([c])c([c])O[C]1[C][C]([C]=O)N([C]1)S(c2[c][c]c([c][c]2)O[C])(=O)=O;332.0558:[c]1[c]c([c][c]c1S(N2[C][C]3[C][C]2C([N]c([c])[c]O3)=O)(=O)=O)O[C];333.0498:[c]1[c]c([c][c]c1S(N2[C][C]3[C][C]2C([N]c([c])[c]O3)=O)(=O)=O)O[C];334.0536:[c]1[c]c([c][c]c1S(N2[C][C]3[C][C]2C([N]c([c])[c]O3)=O)(=O)=O)O[C] 388.10929274 CNP0368853 C19H20N2O5S 70.0653:[C4H6N+H]+H+;71.0686:[C4H6N+2H]+H+;95.0496:[C6H4O+2H]+H+;107.0491:[C7H7O]+;135.0812:[C9H9O+H]+H+;147.0806:[C10H10O]+H+;149.0226:[C4H6NO3S]+H+;163.1114:[C10H10NO+2H]+H+;331.0493:[C16H15NO5S-2H]+;332.0558:[C15H14N2O5S-2H]+;333.0498:[C15H14N2O5S-H]+;334.0536:[C15H14N2O5S]+ UHFFFAOYSA RKIISWKTSFKRLS 254.52432898417425 70.0653_155.4;71.0686_63.4;95.0496_72.9;107.0491_523.3;135.0812_63.4;147.0806_364.7;149.0226_76.1;163.1114_396.4;331.0493_112.6;332.0558_174.4;333.0498_999.0;334.0536_206.1 12 29 968 968_CNP0368853 0.010024875828730686 0.6514324153329315 InChI=1S/C19H20N2O5S/c1-11-8-19(15(22)25-11)10-18(2,26-16(19)23)14-9-27-17(21-14)20-12-5-4-6-13(7-12)24-3/h4-7,9,11H,8,10H2,1-3H3,(H,20,21) 865.0;305.0;1056.0;1056.0;1156.0;1256.0;937.0 2 95.0496:[c]1[c][c]c([c][c]1)[O];107.0491:[c]1[c][c]c([c][c]1)O[C];149.0226:[c]1[c][c][c][c]c1N=c([n])s;331.0493:[c]1[c][c]c([c]c1N=c2nc([c]s2)[C]3[C][C](C(=O)[O])C(=O)O3)O[C];332.0558:[c]1[c][c]c([c]c1N=c2nc([c]s2)[C]3[C][C](C(=O)[O])C(=O)O3)O[C];333.0498:[c]1[c][c]c([c]c1N=c2nc([c]s2)[C]3[C][C](C(=O)[O])C(=O)O3)O[C];334.0536:[c]1[c][c]c([c]c1N=c2nc([c]s2)[C]3[C][C](C(=O)[O])C(=O)O3)O[C] 388.10929274 CNP0288311 C19H20N2O5S 95.0496:[C6H4O+2H]+H+;107.0491:[C7H7O]+;149.0226:[C7H4N2S]+H+;331.0493:[C15H11N2O5S]+;332.0558:[C15H11N2O5S]+H+;333.0498:[C15H11N2O5S+H]+H+;334.0536:[C15H11N2O5S+2H]+H+ UHFFFAOYSA LAQJNCRUNZPDBE 253.90814977869871 95.0496_72.9;107.0491_523.3;149.0226_76.1;331.0493_112.6;332.0558_174.4;333.0498_999.0;334.0536_206.1 7 29 968 968_CNP0288311 0.010089476055733494 0.6514324153329315 InChI=1S/C19H20N2O5S/c1-11-8-19(15(22)25-11)10-18(2,26-16(19)23)14-9-27-17(21-14)20-12-6-4-5-7-13(12)24-3/h4-7,9,11H,8,10H2,1-3H3,(H,20,21) 865.0;305.0;1056.0;1056.0;1156.0;1256.0;937.0 2 95.0496:[c]1[c][c][c]c([c]1)[O];107.0491:[c]1[c][c][c]c([c]1)O[C];149.0226:[c]1[c][c]c([c][c]1)N=c([n])s;331.0493:[c]1[c][c]c(c([c]1)O[C])N=c2nc([c]s2)[C]3[C][C](C(=O)[O])C(=O)O3;332.0558:[c]1[c][c]c(c([c]1)O[C])N=c2nc([c]s2)[C]3[C][C](C(=O)[O])C(=O)O3;333.0498:[c]1[c][c]c(c([c]1)O[C])N=c2nc([c]s2)[C]3[C][C](C(=O)[O])C(=O)O3;334.0536:[c]1[c][c]c(c([c]1)O[C])N=c2nc([c]s2)[C]3[C][C](C(=O)[O])C(=O)O3 388.10929274 CNP0338382 C19H20N2O5S 95.0496:[C6H4O+2H]+H+;107.0491:[C7H7O]+;149.0226:[C7H4N2S]+H+;331.0493:[C15H11N2O5S]+;332.0558:[C15H11N2O5S]+H+;333.0498:[C15H11N2O5S+H]+H+;334.0536:[C15H11N2O5S+2H]+H+ UHFFFAOYSA BPDVNLRXMMCAFG 253.90814977869871 95.0496_72.9;107.0491_523.3;149.0226_76.1;331.0493_112.6;332.0558_174.4;333.0498_999.0;334.0536_206.1 7 29 968 968_CNP0338382 0.01009177775400628 0.6386393049940815 InChI=1S/C20H18ClFN2O3/c21-17-10-16-13(9-20(26)27-19(16)11-18(17)25)12-23-5-7-24(8-6-23)15-3-1-14(22)2-4-15/h1-4,9-11,25H,5-8,12H2 915.0;915.0;1629.0;1729.0;1934.0;1834.0;1137.0;1834.0;1529.0;1629.0;1298.0;989.0 2 70.0653:[C][C][N][C][C];71.0686:[C][C][N][C][C];95.0496:[C]1[C][N][C][C]N1[c];107.0491:[C]1[C][N][C][C]N1[c][c];133.0971:[c]1[c][c][c][c]c1N([C])[C][C];135.0812:[c]([c])c([c])N1[C][C][N][C][C]1;147.0806:[c]([c])c([c][c])N1[C][C][N][C][C]1;149.0226:[c]1[c][c]c([c]c1oc([c])=O)[O];163.1114:[c]1[c][c][c][c]c1N2[C][C][N][C][C]2;333.0498:[c]([c][c]F)[c][N][C][C][N][C]c1[c]c(=O)oc2[c]c(c([c]c12)Cl)[O];334.0536:[c]([c][c]F)[c][N][C][C][N][C]c1[c]c(=O)oc2[c]c(c([c]c12)Cl)[O];335.047:[c]([c][c]F)[c][N][C][C][N][C]c1[c]c(=O)oc2[c]c(c([c]c12)Cl)[O] 388.098998336 CNP0078387 C20H18ClFN2O3 70.0653:[C4H8N]+;71.0686:[C4H8N]+H+;95.0496:[C5H8N2-H]+;107.0491:[C6H9N2-2H]+;133.0971:[C9H10N]+H+;135.0812:[C8H11N2]+;147.0806:[C9H12N2-H]+;149.0226:[C8H4O3]+H+;163.1114:[C10H12N2+2H]+H+;333.0498:[C16H12ClFN2O3-H]+;334.0536:[C16H12ClFN2O3]+;335.047:[C16H12ClFN2O3]+H+ UHFFFAOYSA VNVJZZDWLDQIDT 248.92179217720903 70.0653_155.4;71.0686_63.4;95.0496_72.9;107.0491_523.3;133.0971_66.6;135.0812_63.4;147.0806_364.7;149.0226_76.1;163.1114_396.4;333.0498_999.0;334.0536_206.1;335.047_618.4 12 29 968 968_CNP0078387 0.010079509636380412 0.6345931546583644 InChI=1S/C17H16N4O7/c1-10-14(9-18)16(12-4-3-5-13(8-12)20(23)24)15(11(2)19-10)17(22)27-6-7-28-21(25)26/h3-5,8,16,19H,6-7H2,1-2H3 1224.0;1324.0;1101.0;960.0;1265.0;1265.0;1365.0;1365.0;896.0;1772.0;2284.0 2 70.0653:[C]([C])[N][C][C];71.0686:[C]([C])[N][C][C];95.0496:C([C])(=C(C#N)[C])[N];107.0491:C([C])(=[C]C#N)[N][C][C];135.0812:C1([C])=C(C#N)[C][C]=C([C])[N]1;147.0806:C1([C])=C(C#N)[C]([c])[C]=C([C])[N]1;149.0226:c([c])([c][c]N(=O)=O)[C][C]C#N;331.0493:[c]1[c][c]c([c]c1[C](C(C#N)=[C])[C]C(=O)O[C][C]ON(=O)=O)N(=O)=O;332.0558:[c]1[c][c]c([c]c1[C](C(C#N)=[C])[C]C(=O)O[C][C]ON(=O)=O)N(=O)=O;333.0498:[c]1[c][c]c([c]c1[C](C(C#N)=[C])[C]C(=O)O[C][C]ON(=O)=O)N(=O)=O;334.0536:[c]1[c][c]c([c]c1[C]([C])C(=C([C])[N])C(=O)O[C][C]ON(=O)=O)N(=O)=O 388.101898852 CNP0042971 C17H16N4O7 70.0653:[C4H7N]+H+;71.0686:[C4H7N+H]+H+;95.0496:[C5H5N2+H]+H+;107.0491:[C6H7N2]+;135.0812:[C8H8N2+2H]+H+;147.0806:[C9H8N2+2H]+H+;149.0226:[C7H3N2O2+H]+H+;331.0493:[C14H9N3O7]+;332.0558:[C14H9N3O7]+H+;333.0498:[C14H9N3O7+H]+H+;334.0536:[C14H13N3O7-H]+ UHFFFAOYSA IDSQDCOFSFXQJA 247.344728277275 70.0653_155.4;71.0686_63.4;95.0496_72.9;107.0491_523.3;135.0812_63.4;147.0806_364.7;149.0226_76.1;331.0493_112.6;332.0558_174.4;333.0498_999.0;334.0536_206.1 11 29 968 968_CNP0042971 0.010037865655649817 0.5978472719491632 InChI=1S/C22H16N2O5/c1-24-14(7-8-23-24)13-9-19(27)28-18-11-16(26)21-15(25)10-17(29-22(21)20(13)18)12-5-3-2-4-6-12/h2-8,10-11,13,26H,9H2,1H3 1570.0;1325.0;696.0;1325.0;796.0;1225.0;1326.0;1529.0;1404.0 2 70.0653:[c][c][c]n[C];71.0686:[c]([c])nn[C];95.0496:[c]1[c]c([C])n([C])n1;107.0491:[c]1[c]c([C][C])n([C])n1;149.0226:c1([c]c([c][c][c]1)OC([C])=O)[O];331.0493:[c]1[c][c][c]c([c]1)-c2[c]c(c3c([c]c4c([C]([C]C(=O)O4)[c][c])c3o2)[O])=O;332.0558:[c]1[c][c][c]c([c]1)-c2[c]c(c3c([c]c4c([C]([C]C(=O)O4)[c][c])c3o2)[O])=O;333.0498:[c]1[c][c][c]c([c]1)-c2[c]c(c3c([c]c4c([C]([C]C(=O)O4)[c][n])c3o2)[O])=O;334.0536:[c]([c])[c]-c1[c]c(c2c([c]c3c([C]([C]C(=O)O3)c4[c][c]nn4)c2o1)[O])=O 388.105921612 CNP0160592 C22H16N2O5 70.0653:[C4H5N+2H]+H+;71.0686:[C3H5N2+H]+H+;95.0496:[C5H6N2]+H+;107.0491:[C6H8N2-H]+;149.0226:[C8H4O3]+H+;331.0493:[C20H12O5-H]+;332.0558:[C20H12O5]+;333.0498:[C19H11NO5]+;334.0536:[C18H10N2O5]+ UHFFFAOYSA AVANTEYYBLFFBU 233.02232295774544 70.0653_155.4;71.0686_63.4;95.0496_72.9;107.0491_523.3;149.0226_76.1;331.0493_112.6;332.0558_174.4;333.0498_999.0;334.0536_206.1 9 29 968 968_CNP0160592 0.009760836430673225 0.5973899818916713 InChI=1S/C19H20N2O5S/c1-26-14-7-5-13(6-8-14)16-10-17(22)19(23)18(16)21-27(24,25)15-4-2-3-12(9-15)11-20/h2-9,16-19,21-23H,10H2,1H3 908.0;348.0;1784.0;1729.0;1684.0;1584.0;696.0;1001.0;2020.0;1044.0 2 95.0496:[c]1[c][c][c][c]c1[O];107.0491:[c]1[c][c][c][c]c1O[C];115.0859:[C]1([C][C]([C]([C]1)[O])[O])[c];135.0812:[c]1[c]c([c][c]c1O[C])[C][C];147.0806:[c]1[c]c([c][c]c1O[C])[C]([C])[C];149.0226:[c]([c])S([N][C][C][O])(=O)=O;163.1114:[c]1[c]c([c][c]c1O[C])[C]([C])[C][N];332.0558:[c]1[c]c([c][c]c1[O])[C]2[C][C]([C]([C]2[N]S([c][c][c]C#N)(=O)=O)[O])[O];333.0498:[c]1[c]c([c][c]c1[O])[C]2[C][C]([C]([C]2[N]S([c][c][c]C#N)(=O)=O)[O])[O];334.0536:[c]1[c]c([c][c]c1[O])[C]2[C][C]([C]([C]2[N]S([c][c][c]C#N)(=O)=O)[O])[O] 388.10929274 CNP0005245 C19H20N2O5S 95.0496:[C6H4O+2H]+H+;107.0491:[C7H7O]+;115.0859:[C6H8O2+2H]+H+;135.0812:[C9H10O]+H+;147.0806:[C10H11O]+;149.0226:[C4H5NO3S+H]+H+;163.1114:[C10H12NO]+H+;332.0558:[C15H14N2O5S-2H]+;333.0498:[C15H14N2O5S-H]+;334.0536:[C15H14N2O5S]+ UHFFFAOYSA CCSIREILMVQSIR 232.8440854772685 95.0496_72.9;107.0491_523.3;115.0859_348.9;135.0812_63.4;147.0806_364.7;149.0226_76.1;163.1114_396.4;332.0558_174.4;333.0498_999.0;334.0536_206.1 10 29 968 968_CNP0005245 0.00984087170032335 0.5899511888035639 InChI=1S/C20H15F3N2O3/c1-3-10-8-11-15(9-14(10)26)28-18(20(21,22)23)16(17(11)27)19-24-12-6-4-5-7-13(12)25(19)2/h4-9,26H,3H2,1-2H3 2649.0;1324.0;1156.0;1574.0;1674.0;1324.0;1224.0;1651.0;1056.0 2 70.0653:[c]([c])[c]n[C];95.0496:[C]([C])c([c])c([c])[O];107.0491:c1([C])[c][c][c][c]c1[O];135.0812:[C]([C])c1[c]c([c][c]c1[O])[c];149.0226:c1([C])[c]c(c([c]c1[O])o)c=O;331.0493:[c]1[c][c]c([c][c]1)n[c]-c2c(c3[c][c]c([c]c3oc2C(F)(F)F)[O])=O;332.0558:[c]1[c][c]c([c][c]1)n[c]-c2c(c3[c][c]c([c]c3oc2C(F)(F)F)[O])=O;333.0498:[c]1[c][c]c2c([c]1)n([C])c(-c3c([c]c([c][c][O])oc3C(F)(F)F)=O)n2;334.0536:[c]1[c][c]c2c([c]1)n([C])c(-c3c([c]c([c][c][O])oc3C(F)(F)F)=O)n2 388.10347700000005 CNP0043018 C20H15F3N2O3 70.0653:[C4H5N+2H]+H+;95.0496:[C6H8O-H]+;107.0491:[C7H5O+H]+H+;135.0812:[C9H8O+2H]+H+;149.0226:[C8H5O3]+;331.0493:[C17H7F3NO3]+H+;332.0558:[C17H7F3NO3+H]+H+;333.0498:[C16H9F3N2O3-H]+;334.0536:[C16H9F3N2O3]+ UHFFFAOYSA DSAJLEKUBMUVMP 229.9446746632969 70.0653_155.4;95.0496_72.9;107.0491_523.3;135.0812_63.4;149.0226_76.1;331.0493_112.6;332.0558_174.4;333.0498_999.0;334.0536_206.1 9 29 968 968_CNP0043018 0.009671792010664784 0.5730855631786668 InChI=1S/C22H16N2O5/c1-24-10-13(9-23-24)14-7-18(26)29-17-8-16(25)20-21(27)15(11-28-22(20)19(14)17)12-5-3-2-4-6-12/h2-6,8-11,14,25H,7H2,1H3 1570.0;1324.0;696.0;1325.0;796.0;1225.0;1629.0;1529.0;1404.0 2 70.0653:[c]([c])[c]n[C];71.0686:n([c])n([C])[c];95.0496:c1([c]nn([C])[c]1)[C];107.0491:c1([c]nn([C])[c]1)[C][C];149.0226:c1([c]c([c][c][c]1)OC([C])=O)[O];331.0493:[c]1[c][c][c]c([c]1)-c2[c]oc3c4[C]([C]C(=O)Oc4[c]c(c3c2=O)[O])[c][c];332.0558:[c]1[c][c][c]c([c]1)-c2[c]oc3c4[C]([C]C(=O)Oc4[c]c(c3c2=O)[O])[c][c];333.0498:[c]([c])[c]-c1[c]oc2c3[C]([C]C(=O)Oc3[c]c(c2c1=O)[O])c4[c]nn[c]4;334.0536:[c]([c])[c]-c1[c]oc2c3[C]([C]C(=O)Oc3[c]c(c2c1=O)[O])c4[c]nn[c]4 388.105921612 CNP0107502 C22H16N2O5 70.0653:[C4H5N+2H]+H+;71.0686:[C3H5N2+H]+H+;95.0496:[C5H6N2]+H+;107.0491:[C6H8N2-H]+;149.0226:[C8H4O3]+H+;331.0493:[C20H12O5-H]+;332.0558:[C20H12O5]+;333.0498:[C18H10N2O5-H]+;334.0536:[C18H10N2O5]+ UHFFFAOYSA NQZJQTDYCKICOZ 223.37097692200592 70.0653_155.4;71.0686_63.4;95.0496_72.9;107.0491_523.3;149.0226_76.1;331.0493_112.6;332.0558_174.4;333.0498_999.0;334.0536_206.1 9 29 968 968_CNP0107502 0.009621116580373847 0.5730855631786668 InChI=1S/C22H16N2O5/c1-24-11-13(10-23-24)14-7-19(27)28-18-9-16(26)21-15(25)8-17(29-22(21)20(14)18)12-5-3-2-4-6-12/h2-6,8-11,14,26H,7H2,1H3 1570.0;1324.0;696.0;1325.0;796.0;1225.0;1629.0;1529.0;1404.0 2 70.0653:[c]([c])[c]n[C];71.0686:n([c])n([C])[c];95.0496:c1([c]nn([C])[c]1)[C];107.0491:c1([c]nn([C])[c]1)[C][C];149.0226:c1([c]c([c][c][c]1)OC([C])=O)[O];331.0493:[c]1[c][c][c]c([c]1)-c2[c]c(c3c([c]c4c([C]([C]C(=O)O4)[c][c])c3o2)[O])=O;332.0558:[c]1[c][c][c]c([c]1)-c2[c]c(c3c([c]c4c([C]([C]C(=O)O4)[c][c])c3o2)[O])=O;333.0498:[c]([c])[c]-c1[c]c(c2c([c]c3c([C]([C]C(=O)O3)c4[c]nn[c]4)c2o1)[O])=O;334.0536:[c]([c])[c]-c1[c]c(c2c([c]c3c([C]([C]C(=O)O3)c4[c]nn[c]4)c2o1)[O])=O 388.105921612 CNP0285286 C22H16N2O5 70.0653:[C4H5N+2H]+H+;71.0686:[C3H5N2+H]+H+;95.0496:[C5H6N2]+H+;107.0491:[C6H8N2-H]+;149.0226:[C8H4O3]+H+;331.0493:[C20H12O5-H]+;332.0558:[C20H12O5]+;333.0498:[C18H10N2O5-H]+;334.0536:[C18H10N2O5]+ UHFFFAOYSA VGGWWVLQZNUTMR 223.37097692200592 70.0653_155.4;71.0686_63.4;95.0496_72.9;107.0491_523.3;149.0226_76.1;331.0493_112.6;332.0558_174.4;333.0498_999.0;334.0536_206.1 9 29 968 968_CNP0285286 0.00961243830435963 0.5512899053736041 InChI=1S/C22H16N2O5/c1-27-17-8-9-18-19(11-17)28-13-20(21(18)25)29-16-6-4-14(5-7-16)22(26)24-15-3-2-10-23-12-15/h2-13H,1H3,(H,24,26) 405.0;708.0;1784.0;1684.0;1584.0;1585.0;808.0 2 95.0496:[c]1[c][c]n[c]c1[N];107.0491:[c]1[c]c([c][c][c]1)O[C];149.0226:[c]1[c]c([c]c(c1c=O)o)O[C];331.0493:[c]([c])[c][N]C(c1[c][c]c([c][c]1)Oc2[c]oc3[c]c([c][c]c3c2=O)[O])=O;332.0558:[c]([c])[c][N]C(c1[c][c]c([c][c]1)Oc2[c]oc3[c]c([c][c]c3c2=O)[O])=O;333.0498:[c]([c])[c][N]C(c1[c][c]c([c][c]1)Oc2[c]oc3[c]c([c][c]c3c2=O)[O])=O;334.0536:[c]1[c]c([c][c]c1Oc2[c]oc3[c]c([c][c]c3c2=O)[O])C([N][c][c][n])=O 388.105921612 CNP0150732 C22H16N2O5 95.0496:[C5H5N2+H]+H+;107.0491:[C7H6O]+H+;149.0226:[C8H6O3-H]+;331.0493:[C19H11NO5-2H]+;332.0558:[C19H11NO5-H]+;333.0498:[C19H11NO5]+;334.0536:[C18H10N2O5]+ UHFFFAOYSA NKIFPGPKYQFNEV 214.87570555350212 95.0496_72.9;107.0491_523.3;149.0226_76.1;331.0493_112.6;332.0558_174.4;333.0498_999.0;334.0536_206.1 7 29 968 968_CNP0150732 0.009426849834731077 0.5372836855313718 InChI=1S/C19H20N2O5S/c1-27(22,23)16-8-6-14(7-9-16)25-15-12-21(10-11-24-13-15)19-20-17-4-2-3-5-18(17)26-19/h2-9,15H,10-13H2,1H3 2252.0;832.0;1068.0;1696.0;1596.0;1934.0;1496.0;2034.0;1037.0;2351.0;1989.0 2 71.0686:[n][c]N([C])[C];95.0496:[c]1[c]c([c][c][c]1)[O];107.0491:[c]1[c]c([c][c][c]1)O[C];115.0859:[C]([C])O[C][C]([C])O[c];116.0905:[C]([C])O[C][C]([C])O[c];135.0812:[c]1[c]c([c][c][c]1)O[C]([C])[C];147.0806:[c]1[c][c]c([c][c]1)n[c][N][C][C];149.0226:[c]([c])c1[c]nc([N][C][C][O])o1;332.0558:[c]1[c]c([c][c]c1[S](=O)=O)O[C]2[C]N([C][C]O[C]2)c3nc([c])[c]o3;333.0498:[c]1[c]c([c][c]c1[S](=O)=O)O[C]2[C]N([C][C]O[C]2)c3nc([c])[c]o3;334.0536:[c]1[c]c([c][c]c1[S](=O)=O)O[C]2[C]N([C][C]O[C]2)c3nc([c])[c]o3 388.10929274 CNP0134913 C19H20N2O5S 71.0686:[C3H4N2+2H]+H+;95.0496:[C6H4O+2H]+H+;107.0491:[C7H5O+H]+H+;115.0859:[C6H9O2+H]+H+;116.0905:[C6H9O2+2H]+H+;135.0812:[C9H9O+H]+H+;147.0806:[C9H8N2+2H]+H+;149.0226:[C7H6N2O2-H]+;332.0558:[C15H14N2O5S-2H]+;333.0498:[C15H14N2O5S-H]+;334.0536:[C15H14N2O5S]+ UHFFFAOYSA WZNPZOQOAOQFMR 209.4165154950563 71.0686_63.4;95.0496_72.9;107.0491_523.3;115.0859_348.9;116.0905_65.0;135.0812_63.4;147.0806_364.7;149.0226_76.1;332.0558_174.4;333.0498_999.0;334.0536_206.1 11 29 968 968_CNP0134913 0.009319138707159858 0.5261957304198467 InChI=1S/C19H20N2O5S/c1-25-16-7-8-18-14(11-16)12-20(10-9-15-13-26-19(22)21(15)18)27(23,24)17-5-3-2-4-6-17/h2-8,11,15H,9-10,12-13H2,1H3 1682.0;1275.0;1375.0;1834.0;653.0;1682.0;1582.0;1582.0;1001.0 2 57.0697:[C][C][C][C];70.0653:[C][C][C]([C])[N];71.0686:[C][C][C]([C])[N];95.0496:c([c][c]O[C])([C])[c];107.0491:[c]1[c]c([c][c][c]1)O[C];163.1114:[c]1[c]c([c]c([C][N][C][C])[c]1)O[C];332.0558:[c]([c])[c]c([c][c])S([N][C]c1[c]c([c][c]c1[N]C(=O)[O])O[C])(=O)=O;333.0498:[c]([c])[c]c([c][c])S([N][C]c1[c]c([c][c]c1[N]C(=O)[O])O[C])(=O)=O;334.0536:[c]([c])[c]c([c][c])S([N][C]c1[c]c([c][c]c1[N]C(=O)[O])O[C])(=O)=O 388.10929274 CNP0007763 C19H20N2O5S 57.0697:[C4H7+H]+H+;70.0653:[C4H7N]+H+;71.0686:[C4H7N+H]+H+;95.0496:[C6H6O]+H+;107.0491:[C7H6O]+H+;163.1114:[C10H12NO]+H+;332.0558:[C15H13N2O5S-H]+;333.0498:[C15H13N2O5S]+;334.0536:[C15H13N2O5S]+H+ UHFFFAOYSA VAYHYENNXRLCNT 205.09477451175292 57.0697_158.6;70.0653_155.4;71.0686_63.4;95.0496_72.9;107.0491_523.3;163.1114_396.4;332.0558_174.4;333.0498_999.0;334.0536_206.1 9 29 968 968_CNP0007763 0.009364027150162796 0.5128642581247872 InChI=1S/C22H16N2O5/c25-17-10-16(28-13-21(27)24-15-6-8-23-9-7-15)11-20-22(17)18(26)12-19(29-20)14-4-2-1-3-5-14/h1-12,25H,13H2,(H,23,24,27) 405.0;1072.0;2034.0;1060.0;2077.0;1013.0 2 95.0496:[c]1[c]c([c][c]n1)=[N];107.0491:[c]1[c][c][c]c([c]1)-[c]o;149.0226:c1([c]c([c][c][c]1)[O])O[C][C]=O;332.0558:[c]([c])[c]-c1[c]c(c2c([c]c([c]c2o1)O[C]C(N=c([c][c])[c][c])=O)[O])=O;333.0498:[c]1[c][c][c]c([c]1)-c2[c]c(c3c([c]c([c]c3o2)O[C]C(N=c[c])=O)[O])=O;334.0536:[c]([c])c([c])-c1[c]c(c2c([c]c([c]c2o1)O[C]C(N=c[c][c][n])=O)[O])=O 388.105921612 CNP0349055 C22H16N2O5 95.0496:[C5H5N2+H]+H+;107.0491:[C7H5O+H]+H+;149.0226:[C8H5O3]+;332.0558:[C19H12NO5-2H]+;333.0498:[C19H12NO5-H]+;334.0536:[C18H12N2O5-2H]+ UHFFFAOYSA MTKOFLIGMWFAHM 199.89858011830304 95.0496_72.9;107.0491_523.3;149.0226_76.1;332.0558_174.4;333.0498_999.0;334.0536_206.1 6 29 968 968_CNP0349055 0.00917401787019096 0.463617881522034 InChI=1S/C22H16N2O5/c1-27-16-9-8-12-17(20(16)28-2)21(25)24-15-7-5-4-6-11(15)13-10-14(22(26)29-3)23-18(12)19(13)24/h4-10H,1-3H3 2549.0;1256.0;1784.0;1684.0;1584.0;1013.0 2 95.0496:[c]([c][c][c])[c]O[C];107.0491:[c]1[c][c][c]c([c]1)O[C];149.0226:[c]1[c][c]c(c(c1[O])O[C])c=O;332.0558:[c]1[c]c2c(c(c1[O])O[C])c(n3[c]c([c])c4[c]c(C(=O)O[C])nc2c43)=O;333.0498:[c]1[c]c2c(c(c1[O])O[C])c(n3[c]c([c])c4[c]c(C(=O)O[C])nc2c43)=O;334.0536:[c]1[c]c2c(c(c1[O])O[C])c(n3[c]c([c])c4[c]c(C(=O)O[C])nc2c43)=O 388.105921612 CNP0397078 C22H16N2O5 95.0496:[C6H5O+H]+H+;107.0491:[C7H4O+2H]+H+;149.0226:[C8H5O3]+;332.0558:[C18H10N2O5-2H]+;333.0498:[C18H10N2O5-H]+;334.0536:[C18H10N2O5]+ UHFFFAOYSA QMOOGRLOGHKXIR 180.7038700114694 95.0496_72.9;107.0491_523.3;149.0226_76.1;332.0558_174.4;333.0498_999.0;334.0536_206.1 6 29 968 968_CNP0397078 0.00893737624030353 0.4632214877010669 InChI=1S/C22H16N2O5/c1-12-11-16(25)19(26)20(29-12)18-17(13-7-3-2-4-8-13)23-21(24-18)14-9-5-6-10-15(14)22(27)28/h2-11,26H,1H3,(H,23,24)(H,27,28) 2067.0;1191.0;1772.0;1672.0;1572.0;1574.0 2 95.0496:[c]([c][c])[c][c][C][O];107.0491:[c]1[c][c][c]c([c]1)[C][O];149.0226:c1([C])[c]c(c(c(-[c][c])o1)[O])=O;332.0558:[c]1[c][c]c(c([c]1)C(=O)[O])-c2nc(-[c][c][c])c(-c3c(c([c][c]o3)=O)[O])n2;333.0498:[c]1[c][c]c(c([c]1)C(=O)[O])-c2nc(-[c][c][c])c(-c3c(c([c][c]o3)=O)[O])n2;334.0536:[c]1[c][c]c(c([c]1)C(=O)[O])-c2nc(-[c][c][c])c(-c3c(c([c][c]o3)=O)[O])n2 388.1059216119999 CNP0415422 C22H16N2O5 95.0496:[C6H5O+H]+H+;107.0491:[C7H5O+H]+H+;149.0226:[C8H5O3]+;332.0558:[C18H10N2O5-2H]+;333.0498:[C18H10N2O5-H]+;334.0536:[C18H10N2O5]+ UHFFFAOYSA JUVKCGCNVOSMGR 180.5493679951489 95.0496_72.9;107.0491_523.3;149.0226_76.1;332.0558_174.4;333.0498_999.0;334.0536_206.1 6 29 968 968_CNP0415422 0.008886811869853352 0.4405466710820536 InChI=1S/C22H16N2O5/c1-11(25)29-12-4-6-16-15(10-12)13-8-9-23-19-14-5-7-17(27-2)21(28-3)18(14)22(26)24(16)20(13)19/h4-10H,1-3H3 1967.0;1773.0;1256.0;1673.0;1573.0;1013.0 2 95.0496:[c][c]c([c])O[C][C];107.0491:[c]1[c][c][c]c([c]1)O[C];149.0226:[c]1[c][c]c(c(c1[O])O[C])c=O;331.0493:[c]1[c]c([c]c2[c]c3[c]c4[c][c]c(c(c4c(n3c12)=O)O[C])O[C])O[C]=O;332.0558:[c]1[c]c([c]c2[c]c3[c]c4[c][c]c(c(c4c(n3c12)=O)O[C])O[C])O[C]=O;333.0498:[c]1[c]c([c]c2[c]c3[c]c4[c][c]c(c(c4c(n3c12)=O)O[C])O[C])O[C]=O 388.105921612 CNP0391806 C22H16N2O5 95.0496:[C6H6O]+H+;107.0491:[C7H4O+2H]+H+;149.0226:[C8H5O3]+;331.0493:[C19H11NO5-2H]+;332.0558:[C19H11NO5-H]+;333.0498:[C19H11NO5]+ UHFFFAOYSA FQPSZMQVMNFOIK 171.71142779015844 95.0496_72.9;107.0491_523.3;149.0226_76.1;331.0493_112.6;332.0558_174.4;333.0498_999.0 6 29 968 968_CNP0391806 0.00871852127808161 0.3550166053142226 InChI=1S/C22H16N2O5/c25-20(12-5-6-14-15(9-12)29-10-28-14)19-17-16(21(26)23-22(17)27)18-13-4-2-1-3-11(13)7-8-24(18)19/h1-9,16-19H,10H2,(H,23,26,27) 2044.0;1168.0;2144.0;2044.0;348.0 2 95.0496:[c]([c])[c]c([c])O[C];107.0491:[c]1[c][c][c]c([c]1)O[C];149.0226:[c]1[c]c([c]c2c1O[C]O2)[C]=O;333.0498:[c]1[c]c([c]c(c1[O])[O])C([C]2[C]3[C]([C]4[c]c([c])[C]=[C]N42)C(=NC3=O)[O])=O;334.0536:[c]1[c]c([c]c(c1[O])[O])C([C]2[C]3[C]([C]4[c]c([c])[C]=[C]N42)C(=NC3=O)[O])=O 388.105921612 CNP0232757 C22H16N2O5 95.0496:[C6H5O+H]+H+;107.0491:[C7H5O+H]+H+;149.0226:[C8H5O3]+;333.0498:[C18H11N2O5-2H]+;334.0536:[C18H11N2O5-H]+ UHFFFAOYSA JAQYPYBTODPTBD 138.37446107126794 95.0496_72.9;107.0491_523.3;149.0226_76.1;333.0498_999.0;334.0536_206.1 5 29 968 968_CNP0232757 0.008331475901214162 0.3547055534298653 InChI=1S/C22H16N2O5/c25-17-6-5-15-21(28)18(9-13-3-1-7-23-11-13)29-22(15)20(17)16(10-19(26)27)14-4-2-8-24-12-14/h1-9,11-12,16,25H,10H2,(H,26,27) 2650.0;2648.0;2648.0;1060.0 2 149.0226:[c]1[c]c2C([C]Oc2[c]c1[O])=O;332.0558:[c]([c])[c][C]=C1C(c2[c][c]c(c([C]([C]C(=O)[O])c([c][c][c])[c])c2O1)[O])=O;333.0498:[c]([c])[c][C]([C]C(=O)[O])c1c([c][c]c2C(C(=[C]c([c])[c]n[c])Oc21)=O)[O];334.0536:[c]1[c][c]n[c]c1[C]([C]C(=O)[O])c([c][O])c2[c]C(C(=[C][c][c]n[c])O2)=O 388.105921612 CNP0407116 C22H16N2O5 149.0226:[C8H3O3+H]+H+;332.0558:[C20H14O5-2H]+;333.0498:[C19H13NO5-2H]+;334.0536:[C18H12N2O5-2H]+ UHFFFAOYSA GVCQPKFYWVNIKS 138.25322269475583 149.0226_76.1;332.0558_174.4;333.0498_999.0;334.0536_206.1 4 29 968 968_CNP0407116 0.008259315200441361 0.3292280667655222 InChI=1S/C22H16N2O5/c25-17-9-16(28-13-21(27)24-15-7-4-8-23-12-15)10-20-22(17)18(26)11-19(29-20)14-5-2-1-3-6-14/h1-12,25H,13H2,(H,24,27) 2132.0;1072.0;2384.0;2384.0;1056.0 2 95.0496:[c]([c])c([c])-c([c])o;107.0491:[c]1[c][c][c]c([c]1)-[c]o;149.0226:c1([c]c(c(c=O)[c][c]1)[O])O[C];333.0498:[c]1[c][c][c]c([c]1)-[c]oc2[c]c([c]c(c2c=O)[O])O[C]C(=N[c][c][c])[O];334.0536:[c]([c])[c]-[c]oc1[c]c([c]c(c1c=O)[O])O[C]C(=Nc2[c][c][c]n[c]2)[O] 388.105921612 CNP0409631 C22H16N2O5 95.0496:[C6H4O+2H]+H+;107.0491:[C7H5O+H]+H+;149.0226:[C8H5O3]+;333.0498:[C19H13NO5-2H]+;334.0536:[C18H12N2O5-2H]+ UHFFFAOYSA SKVZNYLASNQZBU 128.32288863754025 95.0496_72.9;107.0491_523.3;149.0226_76.1;333.0498_999.0;334.0536_206.1 5 29 968 968_CNP0409631 0.008026016812462239 0.3193745917593484 InChI=1S/C22H16N2O5/c25-16-10-15(28-13-21(27)24-20-8-4-5-9-23-20)11-19-22(16)17(26)12-18(29-19)14-6-2-1-3-7-14/h1-12,25H,13H2,(H,23,24,27) 2132.0;1072.0;2649.0;2384.0;1056.0 2 95.0496:[c]([c])c([c])-c([c])o;107.0491:[c]1[c][c][c]c([c]1)-[c]o;149.0226:c1([c]c(c(c=O)[c][c]1)[O])O[C];333.0498:[c]([c])c([c][c])-c1[c]c(c2c([c]c([c]c2o1)O[C]C(=N[c][c][c])[O])[O])=O;334.0536:[c]1[c][c]c(n[c]1)N=C([C]Oc2[c]c(c(c=O)c([c]2)o[c]-[c][c][c])[O])[O] 388.105921612 CNP0218353 C22H16N2O5 95.0496:[C6H4O+2H]+H+;107.0491:[C7H5O+H]+H+;149.0226:[C8H5O3]+;333.0498:[C19H13NO5-2H]+;334.0536:[C18H12N2O5-2H]+ UHFFFAOYSA GYMXKFUFOSAHPS 124.48230970898078 95.0496_72.9;107.0491_523.3;149.0226_76.1;333.0498_999.0;334.0536_206.1 5 29 968 968_CNP0218353 0.007955959795024482 0.2976093604248581 InChI=1S/C21H16N4O2S/c26-19(22-16-10-4-1-5-11-16)23-20-24(17-12-6-2-7-13-17)21(27)25(28-20)18-14-8-3-9-15-18/h1-15H,(H,22,26) 2648.0;1324.0;915.0 2 149.0226:[c]1[c][c][c]c([c]1)-nsc=[N];334.0536:[c]1[c][c][c]c([c]1)-n2c(n(-[c][c][c])c(=NC(=Nc([c][c])[c][c])[O])s2)=O;335.047:[c]1[c][c][c]c([c]1)-n2c(=NC(=N[c][c])[O])sn(-c3[c][c][c][c][c]3)c2=O 388.099396752 CNP0024858 C21H16N4O2S 149.0226:[C7H5N2S]+;334.0536:[C17H12N4O2S-2H]+;335.047:[C17H12N4O2S-H]+ UHFFFAOYSA OLRDFCMFAFLVLE 115.99889763495712 149.0226_76.1;334.0536_206.1;335.047_618.4 3 29 968 968_CNP0024858 0.007780387447973254 0.2944738325190399 InChI=1S/C19H18ClFN4O2/c20-16-7-14(21)4-3-13(16)6-18-23-19(27-24-18)17-8-15(26)11-25(17)10-12-2-1-5-22-9-12/h1-5,7,9,15,17,26H,6,8,10-11H2 2077.0;1877.0;610.0;2077.0;2648.0;1101.0;1013.0;1772.0;1574.0 2 70.0653:[c]([c])[C][N][C];95.0496:[c]([c]n[c])[C][N][C];107.0491:[c]1[c][c]n[c]c1[C][N];135.0812:[c]1[c][c]n[c]c1[C][N][C][C];147.0806:[c]1[c][c]n[c]c1[C][N][C][C][C];149.0226:[c]([c][c][C]c1n[c]on1)[c]F;163.1114:[c]([c][c])c([c])[C]N1[C][C]([C][C]1)[O];332.0558:[c]([c])[c][C][N][C]([C][C][O])c1nc([C]c2[c][c]c([c]c2Cl)F)no1;334.0536:[c]([c]n[c])[C]N1[C][C]([C][C]1c2nc([C][c]c([c][c]F)Cl)no2)[O] 388.110231716 CNP0012204 C19H18ClFN4O2 70.0653:[C4H5N+2H]+H+;95.0496:[C5H6N2]+H+;107.0491:[C6H6N2]+H+;135.0812:[C8H9N2+H]+H+;147.0806:[C9H10N2]+H+;149.0226:[C7H4FN2O-2H]+;163.1114:[C10H13NO]+;332.0558:[C16H14ClFN3O2-2H]+;334.0536:[C15H14ClFN4O2-2H]+ UHFFFAOYSA FBEZEOLPHJRXSK 114.77676611308792 70.0653_155.4;95.0496_72.9;107.0491_523.3;135.0812_63.4;147.0806_364.7;149.0226_76.1;163.1114_396.4;332.0558_174.4;334.0536_206.1 9 29 968 968_CNP0012204 0.007897601708232822 0.1764716960981396 InChI=1S/C19H20N2O5S/c1-26-14-6-4-13(5-7-14)16-10-17(22)19(23)18(16)21-27(24,25)15-8-2-12(11-20)3-9-15/h2-9,16-19,21-23H,10H2,1H3 908.0;348.0;1729.0;696.0;1001.0;2020.0;1044.0 2 95.0496:[c]1[c][c][c][c]c1[O];107.0491:[c]1[c][c][c][c]c1O[C];115.0859:[C]1([C][C]([C]([C]1)[O])[O])[c];135.0812:[c]1[c]c([c][c]c1O[C])[C][C];147.0806:[c]1[c]c([c][c]c1O[C])[C]([C])[C];149.0226:[c]([c])S([N][C][C][O])(=O)=O;163.1114:[c]1[c]c([c][c]c1O[C])[C]([C])[C][N] 388.10929274 CNP0085087 C19H20N2O5S 95.0496:[C6H4O+2H]+H+;107.0491:[C7H7O]+;115.0859:[C6H8O2+2H]+H+;135.0812:[C9H10O]+H+;147.0806:[C10H11O]+;149.0226:[C4H5NO3S+H]+H+;163.1114:[C10H12NO]+H+ UHFFFAOYSA HZFGNHKKLNDUQQ 68.78319345175254 95.0496_72.9;107.0491_523.3;115.0859_348.9;135.0812_63.4;147.0806_364.7;149.0226_76.1;163.1114_396.4 7 29 968 968_CNP0085087 0.007244707538740934 0.0314259318325431 InChI=1S/C11H16N8O8/c20-2-18-4(6(22)16-10(18)26)14-8(24)12-1-13-9(25)15-5-7(23)17-11(27)19(5)3-21/h4-5,20-21H,1-3H2,(H2,12,14,24)(H2,13,15,25)(H,16,22,26)(H,17,23,27) 1466.0 2 147.0806:N([C][N])=C([N][C][N][C][O])[O] 388.109109472 CNP0061915 C11H16N8O8 147.0806:[C4H8N4O2+2H]+H+ UHFFFAOYSA ZCTXEAQXZGPWFG 12.248853478675176 147.0806_364.7 1 29 968 968_CNP0061915 0.006095613639316744 0.0223476089401677 InChI=1S/C16H22O11/c1-2-6-7(3-10(18)19)8(14(23)24)5-25-15(6)27-16-13(22)12(21)11(20)9(4-17)26-16/h2,5-7,9,11-13,15-17,20-22H,1,3-4H2,(H,18,19)(H,23,24)/p-2 1056.0;908.0 2 95.0496:[C](=[C])[C][C][C][C]=O;149.0226:[C](=[C])[C]1[C]C(=[C]O[C]1)C(=O)[O-] 388.10165861982 CNP0150568 C16H20O11-2 95.0496:[C6H7O]+;149.0226:[C8H7O3-2H]+ UHFFFAOYSA RGTONEMDTVVDMY 8.710404800897003 95.0496_72.9;149.0226_76.1 2 29 968 968_CNP0150568 0.006185666453966964 0.0195880090985233 InChI=1S/C16H20O11/c17-3-8-10(18)11(19)12(20)16(26-8)27-15-9-5(1-2-6(9)13(21)22)7(4-25-15)14(23)24/h4-5,8,10-12,15-20H,1-3H2,(H,21,22)(H,23,24) 1256.0;1256.0 2 95.0496:[C]1[C][C][C]=C1[C]=O;149.0226:[C]1[C][C](C(=[C][O])C(=O)[O])[C]=[C]1 388.1005614599999 CNP0251080 C16H20O11 95.0496:[C6H4O+2H]+H+;149.0226:[C8H7O3-2H]+ UHFFFAOYSA KBSHFBMEJDATRW 7.634798378144145 95.0496_72.9;149.0226_76.1 2 29 968 968_CNP0251080 0.0062086332912028456 0.0 InChI=1S/C16H20O11/c1-6(17)23-12-11(22)13(24-7(2)18)15(26-9(4)20)16(27-10(5)21)14(12)25-8(3)19/h12-16H,1-5H3 2 388.10056146 CNP0302679 C16H20O11 UHFFFAOYSA UWXFDTZZBAHDFP 0.0 0 29 968 968_CNP0302679 0.006213354311783385 1.0 InChI=1S/C18H15ClO2S/c1-4-6-7-8-16-11-12-17(22-16)10-9-15(19)13-21-18(20)14(3)5-2/h5,11-12,15H,13H2,1-3H3 448.0;360.0;1291.0;1594.0;348.0;348.0;786.0;1555.0;1645.0;808.0;360.0;708.0 2 57.0692:[C]([C])=[C][C];149.0597:[C]([C])=C([C])C(=O)O[C][C]C#[C];170.9766:C(#C[C]([C][O])Cl)c([c][c])s;214.9665:C(#[C])C#Cc1[c][c]c(C#C[C]([C])Cl)s1;230.9996:C([C])#CC#Cc1[c][c]c(C#C[C]([C])Cl)s1;232.9802:C(#[C])C#Cc1[c][c]c(C#C[C]([C][O])Cl)s1;246.9949:C([C])#CC#Cc1[c][c]c(C#C[C]([C][O])Cl)s1;256.9764:C([C])#CC#Cc1[c][c]c(C#C[C]([C]O[C])Cl)s1;261.0724:[C]([C])=C([C])C(=O)O[C][C](C#C[c][c][c][c]C#[C])Cl;274.9886:C([C])#CC#Cc1[c][c]c(C#C[C]([C]O[C]=O)Cl)s1;275.9923:C([C])#CC#Cc1[c][c]c(C#C[C]([C]O[C]=O)Cl)s1;289.039:C([C])#CC#Cc1[c][c]c(C#C[C]([C]O[C][C][C])Cl)s1 330.04812840000005 CNP0249037 C18H15ClO2S 57.0692:[C4H7+H]+H+;149.0597:[C9H10O2-H]+;170.9766:[C7H5ClOS-H]+;214.9665:[C12H5ClS-H]+;230.9996:[C13H8ClS]+;232.9802:[C12H5ClOS]+H+;246.9949:[C13H8ClOS]+;256.9764:[C14H8ClOS-2H]+;261.0724:[C15H12ClO2+H]+H+;274.9886:[C14H8ClO2S]+;275.9923:[C14H8ClO2S]+H+;289.039:[C16H11ClOS+2H]+H+ UHFFFAOYSA KCKLGAFEWGJTHI 342.6115934297666 57.0692_170.4;149.0597_188.0;170.9766_40.0;214.9665_70.5;230.9996_57.0;232.9802_51.7;246.9949_70.5;256.9764_30.0;261.0724_23.5;274.9886_763.9;275.9923_64.6;289.039_29.4 12 27 684 684_CNP0249037 1.0 0.8038756621206944 InChI=1S/C18H15ClO2S/c1-3-11-8-13-17(9-16(11)20-2)21-10-14(18(13)22)12-6-4-5-7-15(12)19/h4-10H,3H2,1-2H3 1498.0;1156.0;1256.0;1056.0;1156.0;1281.0;808.0;1932.0;2144.0;1944.0;1224.0;1224.0;1584.0;1897.0;1324.0;1224.0;1180.0;1324.0 2 91.054:[c]1[c][c]c(-[c])[c][c]1;107.0494:[c]1[c][c][c][c]c1O[C];108.0508:[c]1[c][c][c][c]c1O[C];119.0489:c1([C])[c][c][c][c]c1O[C];121.0653:c1([C])[c][c][c][c]c1O[C];147.0802:[C]([C])c1[c]c([c][c]c1O[C])[c];149.0597:[C]([C])c1[c][c]c([c]c1O[C])o;170.9766:[c]([c])c([c]-c([c]o)c=S)Cl;214.9665:[c]1[c][c]c(-c([c])c(c([c])[c])=S)c([c]1)Cl;230.9996:[c]1[c][c]c(-c([c])c(c([c])[c][c])=S)c([c]1)Cl;232.9802:[c]1[c][c]c(-c2[c]o[c]c([c])c2=S)c([c]1)Cl;246.9949:[c]1[c][c]c(-c2[c]oc([c])c([c])c2=S)c([c]1)Cl;256.9764:[c]1[c][c]c(-c2[c]oc([c][c])c([c])c2=S)c([c]1)Cl;261.0724:[C]([C])c1[c]c2c([c]c1O[C])o[c]c(-c([c])[c]Cl)[c]2;274.9886:[c]1[c][c]c(-c2[c]oc([c][c]O[C])[c]c2=S)c([c]1)Cl;275.9923:[c]1[c][c]c(-c2[c]oc([c][c]O[C])[c]c2=S)c([c]1)Cl;285.043:[C]([C])c1[c]c([c][c][c]1)c(c([c])-c2[c][c][c][c]c2Cl)=S;289.039:[C]([C])[c][c]c1c([c])o[c]c(-c2[c][c][c][c]c2Cl)c1=S 330.0481284 CNP0033020 C18H15ClO2S 91.054:[C7H4+2H]+H+;107.0494:[C7H5O+H]+H+;108.0508:[C7H5O+2H]+H+;119.0489:[C8H7O]+;121.0653:[C8H7O+H]+H+;147.0802:[C10H10O]+H+;149.0597:[C9H10O2-H]+;170.9766:[C7H3ClOS]+H+;214.9665:[C12H6ClS-2H]+;230.9996:[C13H7ClS]+H+;232.9802:[C12H6ClOS]+;246.9949:[C13H7ClOS]+H+;256.9764:[C14H6ClOS]+;261.0724:[C15H12ClO2+H]+H+;274.9886:[C14H9ClO2S-H]+;275.9923:[C14H9ClO2S]+;285.043:[C17H12ClS+H]+H+;289.039:[C16H12ClOS+H]+H+ UHFFFAOYSA WTXJWLVRQCLAJA 275.41712151857973 91.054_31.7;107.0494_999.0;108.0508_35.8;119.0489_38.8;121.0653_47.6;147.0802_528.9;149.0597_188.0;170.9766_40.0;214.9665_70.5;230.9996_57.0;232.9802_51.7;246.9949_70.5;256.9764_30.0;261.0724_23.5;274.9886_763.9;275.9923_64.6;285.043_26.4;289.039_29.4 18 27 684 684_CNP0033020 0.014787818512866806 0.7910974036747903 InChI=1S/C16H13NO5S/c1-3-8-4-9-11(5-10(8)18)22-14(16(20)21)12(13(9)19)15-17-7(2)6-23-15/h4-6,18H,3H2,1-2H3,(H,20,21)/p-1 1932.0;1256.0;1932.0;708.0;808.0;808.0;1784.0;1534.0;1572.0;2410.0;1324.0;1684.0;1673.0;1286.0;1224.0;348.0;1144.0 2 91.054:[C]([C])[c][c][c][c][c];107.0494:c1([C])[c][c][c][c]c1[O-];108.0508:[C]([C])[c][c][c]c([c])o;119.0489:[C]([C])c1[c][c][c][c]c1[O-];121.0653:[C]([C])c1[c][c][c][c]c1[O-];149.0597:[C]([C])c1[c]c([c][c]c1[O-])c=O;214.9665:c1([C])[c]sc(-c2c([c][c]oc2[C]=O)=O)n1;230.9996:[C]([C])c1[c]c2c([c]c1[O-])o[c]c(c2=O)-[c]s;232.9802:[c]1[c]sc(-c2c(c([c])[c]oc2C([O])=O)=O)n1;234.9761:c1([c])c([c][c][O-])oc(c(c1=O)-[c]s)C([O])=O;246.9949:c1([C])[c]sc(-c2c(c([c])[c]oc2C([O])=O)=O)n1;256.9764:c1([C])[c]sc(-c2c([c]c([c][c][O-])oc2[C]=O)=O)n1;258.9756:[c]1[c]c2c([c]c1[O-])oc(c(c2=O)-[c]s[c])C([O])=O;274.9886:[C]([C])c1[c]c2c([c]c1[O-])oc(c(c2=O)-[c]s)C([O])=O;275.9923:c1([C])[c]sc(-c2c([c]c([c][c][O-])oc2C([O])=O)=O)n1;285.043:[C]([C])c1[c]c2c([c]c1[O-])o[c]c(c2=O)-c3nc([C])[c]s3;289.039:c1([C])[c]sc(-[c]c(C([O])=O)oc2[c]c(c([C])[c][c]2)[O-])n1 330.04416706391 CNP0032241 C16H12NO5S- 91.054:[C7H7]+;107.0494:[C7H4O+2H]+H+;108.0508:[C7H7O]+H+;119.0489:[C8H7O]+;121.0653:[C8H7O+H]+H+;149.0597:[C9H7O2+H]+H+;214.9665:[C10H3NO3S-2H]+;230.9996:[C12H7O3S]+;232.9802:[C10H3NO4S]+;234.9761:[C10H3O5S]+;246.9949:[C11H6NO4S-H]+;256.9764:[C12H4NO4S-H]+;258.9756:[C12H4O5S-H]+;274.9886:[C13H8O5S-H]+;275.9923:[C12H6NO5S]+;285.043:[C15H10NO3S]+H+;289.039:[C14H9NO4S+H]+H+ UHFFFAOYSA PFGDGIBMAMLUQT 271.0391420311712 91.054_31.7;107.0494_999.0;108.0508_35.8;119.0489_38.8;121.0653_47.6;149.0597_188.0;214.9665_70.5;230.9996_57.0;232.9802_51.7;234.9761_47.0;246.9949_70.5;256.9764_30.0;258.9756_27.6;274.9886_763.9;275.9923_64.6;285.043_26.4;289.039_29.4 17 27 684 684_CNP0032241 0.014564228611409793 0.6771600505627527 InChI=1S/C15H15BrN4/c16-9-1-2-11-12-3-4-18-14(6-10-7-17-8-19-10)15(12)20-13(11)5-9/h1-2,5,7-8,14,18,20H,3-4,6H2,(H,17,19) 1773.0;753.0;1572.0;1672.0;1572.0;1325.0;1325.0;1058.0;753.0;1058.0;2077.0;1977.0;1877.0;1226.0 2 107.0494:[C]1[C][c]c([C]([C])[N]1)[n];108.0508:c1([C][C][N])[c]n[c]n1;119.0489:[C]1[C]c2[c][c]nc2[C][N]1;121.0653:[C]1[C]c2[c][c]nc2[C][N]1;147.0802:[C]1[C]c2c([c])[c]nc2[C]([C])[N]1;163.1113:[C]1[C][c][c][C]([C]c2[c]n[c]n2)[N]1;170.9766:[c]1[c]c([c]c([c]1)[n])Br;232.9802:[c]1[c]c([c]c2c1c([C][C])c([C])n2)Br;234.9761:[c]1[c]c([c]c2c1c([C][C][N])[c]n2)Br;246.9949:[c]1[c]c([c]c2c1c([C][C])c([C][C])n2)Br;258.9756:[c]([c]c1[c][c]c([C][C]c2[c]n[c]n2)n1)Br;274.9886:[c]([c]c1[c][c]c([C]([C]c2[c]n[c]n2)[N])n1)Br;275.9923:[c]([c]c1[c][c]c([C]([C]c2[c]n[c]n2)[N])n1)Br;289.039:[c]1[c]c([c]c2c1c3[C][C][N][C]([C][c][c])c3n2)Br 330.04800858000004 CNP0282926 C15H15BrN4 107.0494:[C6H9N2-2H]+;108.0508:[C5H7N3-H]+;119.0489:[C7H7N2]+;121.0653:[C7H7N2+H]+H+;147.0802:[C9H10N2]+H+;163.1113:[C9H11N3+H]+H+;170.9766:[C6H4BrN+H]+H+;232.9802:[C11H9BrN-H]+;234.9761:[C10H9BrN2-H]+;246.9949:[C12H11BrN-H]+;258.9756:[C11H8BrN3-2H]+;274.9886:[C11H9BrN4-H]+;275.9923:[C11H9BrN4]+;289.039:[C14H13BrN2]+H+ UHFFFAOYSA YEMKOGHBIUALJS 232.00288393028603 107.0494_999.0;108.0508_35.8;119.0489_38.8;121.0653_47.6;147.0802_528.9;163.1113_411.4;170.9766_40.0;232.9802_51.7;234.9761_47.0;246.9949_70.5;258.9756_27.6;274.9886_763.9;275.9923_64.6;289.039_29.4 14 27 684 684_CNP0282926 0.013029394909527097 0.6383549227785956 InChI=1S/C16H11ClN2O4/c17-9-3-1-2-8(4-9)13-11(6-18)16(19)23-14-12(21)5-10(7-20)22-15(13)14/h1-5,13,20H,7,19H2 1134.0;2132.0;2032.0;2132.0;1113.0;1113.0;2132.0;1156.0;1013.0;1529.0;1629.0;1056.0;753.0 2 91.054:[c]1[c][c][c][c]c1[C];107.0494:[c]([c])[C]C(C#N)=[C][N];119.0489:c([c])([c])[C]C(C#N)=[C][N];149.0597:[c]([c])c([c])[C]C(C#N)=C([N])[O];170.9766:[c]1[c][c]c([c]c1[C]C(C#N)=[C])Cl;230.9996:[c]1[c][c]c([c]c1[C]2C(C#N)=[C]O[c]c2o)Cl;232.9802:[c]([c][c]Cl)[C]1C(C#N)=C([N])Oc(c=O)c1o;246.9949:[c]1[c][c]c([c]c1[C]2[C]=C([N])Oc(c=O)c2o)Cl;256.9764:[c]1[c][c]c([c]c1[C]2C(C#N)=[C]Oc(c=O)c2o)Cl;274.9886:[c]([c][c]Cl)[C]1C(C#N)=[C]Oc2c([c]c([C][O])oc12)=O;275.9923:[c]([c][c]Cl)[C]1C(C#N)=[C]Oc2c([c]c([C][O])oc12)=O;285.043:[c]1[c][c]c([c]c1[C]2C(C#N)=C([N])O[c]c2oc([c])[C])Cl;289.039:[c]1[c][c]c([c]c1[C]2[C]=[C]Oc3c([c]c([C][O])oc23)=O)Cl 330.04073451200003 CNP0014266 C16H11ClN2O4 91.054:[C7H5+H]+H+;107.0494:[C6H4N2+2H]+H+;119.0489:[C7H5N2+H]+H+;149.0597:[C8H6N2O+2H]+H+;170.9766:[C10H3ClN-H]+;230.9996:[C12H4ClNO2+H]+H+;232.9802:[C10H4ClN2O3-2H]+;246.9949:[C12H7ClNO3-H]+;256.9764:[C13H4ClNO3]+;274.9886:[C13H5ClNO4]+H+;275.9923:[C13H5ClNO4+H]+H+;285.043:[C15H9ClN2O2]+H+;289.039:[C15H8ClO4+H]+H+ UHFFFAOYSA IXOMHPDEPRMKFN 218.70779726691023 91.054_31.7;107.0494_999.0;119.0489_38.8;149.0597_188.0;170.9766_40.0;230.9996_57.0;232.9802_51.7;246.9949_70.5;256.9764_30.0;274.9886_763.9;275.9923_64.6;285.043_26.4;289.039_29.4 13 27 684 684_CNP0014266 0.013094379882774967 0.6068133373542062 InChI=1S/C14H19BrO4/c1-12(2)10(15)8(17)5-13(6-18-13)14(12)4-3-7(16)9-11(14)19-9/h8-11,17H,3-6H2,1-2H3 1072.0;1392.0;1244.0;1592.0;1392.0;1492.0;1056.0;1516.0;696.0;1244.0;796.0 2 57.0692:[C]([C])([C])[C];108.0508:[C]1([C]O1)[C]([C])[C]([C])[C];149.0597:[C]1[C]C([C]2[C]([C]1[C]([C])[C])O2)=O;214.9665:[C]1([C]C2([C]O2)[C][C]([C])[C]1Br)[O];230.9996:[C]1([C]C2([C]O2)[C]C([C])([C])[C]1Br)[O];246.9949:[C]([C]C1([C]O1)[C]([C])[C]2[C]O2)([C]Br)[O];256.9764:[C]1[C]C([C]2[C]([C]1[C]([C])[C]([C][O])Br)O2)=O;274.9886:[C]([C]C1([C]O1)[C]([C])[C]2[C]([C]=O)O2)([C]Br)[O];275.9923:[C]([C]C1([C]O1)[C]([C])[C]2[C]([C]=O)O2)([C]Br)[O];285.043:[C]([C])C1([C]2[C]O2)C([C])([C])[C]([C][C]C31[C]O3)Br;289.039:[C]1([C]C2([C]O2)C([C])([C]3[C]O3)C([C])([C])[C]1Br)[O] 330.04667118800006 CNP0432032 C14H19BrO4 57.0692:[C4H7+H]+H+;108.0508:[C7H10O-2H]+;149.0597:[C9H10O2-H]+;214.9665:[C8H10BrO2-2H]+;230.9996:[C9H13BrO2-H]+;246.9949:[C9H11BrO3]+H+;256.9764:[C10H12BrO3-2H]+;274.9886:[C10H11BrO4]+H+;275.9923:[C10H11BrO4+H]+H+;285.043:[C13H17BrO2]+H+;289.039:[C12H17BrO3]+H+ UHFFFAOYSA NPINTMJCJIMFCQ 207.90128442535905 57.0692_170.4;108.0508_35.8;149.0597_188.0;214.9665_70.5;230.9996_57.0;246.9949_70.5;256.9764_30.0;274.9886_763.9;275.9923_64.6;285.043_26.4;289.039_29.4 11 27 684 684_CNP0432032 0.012364562633038525 0.385674630615462 InChI=1S/C11H8F6N2O3/c1-9(10(12,13)14,11(15,16)17)8(20)18-6-3-2-4-7(5-6)19(21)22/h2-5H,1H3,(H,18,20) 1012.0;1672.0;1572.0;1708.0;1784.0;1572.0 2 108.0508:[c]1[c][c]c([c][c]1)N=O;230.9996:c([c])([c])N=C([C](C(F)(F)F)C(F)(F)F)[O];274.9886:[c]([c][c]N(=O)=O)N=C([C](C(F)(F)F)C(F)(F)F)[O];275.9923:[c]([c][c]N(=O)=O)N=C([C](C(F)(F)F)C(F)(F)F)[O];285.043:c([c])([c][c]N(=O)=O)N=C(C([C])([C](F)F)C(F)(F)F)[O];289.039:c([c])([c][c]N(=O)=O)N=[C]C([C])(C(F)(F)F)C(F)(F)F 330.04391143600003 CNP0156466 C11H8F6N2O3 108.0508:[C6H4NO+H]+H+;230.9996:[C7H3F6NO]+;274.9886:[C7H2F6N2O3-H]+;275.9923:[C7H2F6N2O3]+;285.043:[C9H6F5N2O3]+;289.039:[C9H4F6N2O2+2H]+H+ UHFFFAOYSA AFJAOHMCWANYRF 132.13659974060008 108.0508_35.8;230.9996_57.0;274.9886_763.9;275.9923_64.6;285.043_26.4;289.039_29.4 6 27 684 684_CNP0156466 0.010351242207898041 0.2729223998355969 InChI=1S/C14H19IO/c15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16/h11,13,16H,1-3,5,7,9,12,14H2 696.0;696.0;686.0;348.0;348.0;348.0;348.0 2 57.0692:[C]([C])[C][C];91.054:[C]([C][C])C#CC#[C];95.0846:[C]([C])[C][C][C][C]=[C];107.0494:C([C])#CC#C[C][C][O];108.0508:C([C])#CC#C[C][C][O];121.0653:[C]([C])C#CC#C[C][C][O];163.1113:[C]([C][C][C][C])C#CC#C[C][C][O] 330.048063228 CNP0434691 C14H19IO 57.0692:[C4H8]+H+;91.054:[C7H6]+H+;95.0846:[C7H12-H]+;107.0494:[C7H7O]+;108.0508:[C7H7O]+H+;121.0653:[C8H9O]+;163.1113:[C11H15O]+ UHFFFAOYSA USDJMPOEDBMDSE 93.50637829034972 57.0692_170.4;91.054_31.7;95.0846_25.3;107.0494_999.0;108.0508_35.8;121.0653_47.6;163.1113_411.4 7 27 684 684_CNP0434691 0.009338586595143833 0.2162708767383233 InChI=1S/C15H10N2O7/c18-6-1-2-7-10(5-6)24-15(23)11(12(7)19)17-13(20)8-3-4-9(16-8)14(21)22/h1-5,16,18-19H,(H,17,20)(H,21,22) 2648.0;2648.0;348.0;1224.0;2384.0 2 230.9996:[c]1[c]c(C([N][c]c(=O)o[c][c])=O)nc1C([O])=O;246.9949:c1([c])[c]c(c(c(=O)o1)[N]C([c]n[c]C([O])=O)=O)[O];275.9923:[c]([c]c1[c]c(c(c(=O)o1)[N]C([c]n[c]C([O])=O)=O)[O])[O];285.043:[c]1[c]c([c]c2c1c(c(c(=O)o2)[N]C(c3[c][c][c]n3)=O)[O])[O];289.039:[c]1[c]c(C([N]c2c(c([c])c([c])oc2=O)[O])=O)nc1C([O])=O 330.04880066 CNP0156175 C15H10N2O7 230.9996:[C10H5N2O5-2H]+;246.9949:[C10H5N2O6-2H]+;275.9923:[C11H6N2O7-2H]+;285.043:[C14H8N2O5]+H+;289.039:[C13H8N2O6]+H+ UHFFFAOYSA CQPVSTSBYGSXSS 74.09690969176958 230.9996_57.0;246.9949_70.5;275.9923_64.6;285.043_26.4;289.039_29.4 5 27 684 684_CNP0156175 0.009301443784996965 1.0 InChI=1S/C20H19ClN2O4/c1-12(22-11-13-4-3-5-15(21)10-13)19-17(20(24)25)18(23-27-19)14-6-8-16(26-2)9-7-14/h3-10,12,22H,11H2,1-2H3,(H,24,25) 843.0;348.0;1672.0;348.0;1572.0;1572.0;1325.0;920.0;686.0;798.0;898.0;438.0;1767.0;2543.0;2549.0;1657.0;1757.0;1663.0;865.0;1772.0;1772.0;1672.0;1684.0;1224.0 2 93.0698:[c]1[c][c][c][c]c1[C];107.0492:[c]1[c][c][c][c]c1O[C];108.0527:[c]1[c][c][c][c]c1O[C];121.0654:[c]1[c]c([c][c]c1O[C])-[c];133.0857:[c]1[c][c][c][c]c1[C][N][C][C];147.0799:[c]1[c]c([c][c]c1O[C])-c([c])[n];148.0841:[c]([c][c])c([c])[C][N][C]([C])[c]o;149.06:[c]([c])c([c])[C][N][C]([C])[c]o[n];163.111:[c]1[c][c][c][c]c1[C][N][C]([C])[c]o;164.1146:[c]1[c][c][c][c]c1[C][N][C]([C])[c]o;177.111:[c]1[c][c][c][c]c1[C][N][C]([C])[c]o[n];225.0503:[c]1[c]c([c][c]c1O[C])-c2c(c([C][C])on2)[C]=O;243.0332:[c]1[c][c]c([c]c1[C][N][C]([C])c2[c]c(-[c])no2)Cl;261.0714:[c]1[c][c]c([c]c1[C][N][C]([C])c2[c]c(-[c][c])no2)Cl;279.1083:[c]([c])c([c])[C][N][C]([C])c1[c]c(-c2[c][c]c([c][c]2)O[C])no1;285.045:[c]1[c][c]c([c]c1[C][N][C]([C])c2c(c(-[c][c])no2)[C]=O)Cl;291.039:[c]1[c][c]c([c]c1[C][N][C]([C])c2c(c(-[c])no2)C(=O)[O])Cl;331.0518:[c]1[c]c([c][c]c1O[C])-c2c(c([C][N][C][c][c][c]Cl)on2)C(=O)[O];332.0556:[c]1[c]c([c][c]c1O[C])-c2c(c([C][N][C][c][c][c]Cl)on2)C(=O)[O];333.0493:[c]1[c]c([c][c]c1O[C])-c2c(c([C][N][C][c][c][c]Cl)on2)C(=O)[O];334.0508:[c]1[c][c]c([c]c1[C][N][C]([C])c2c(c(-c3[c][c][c][c][c]3)no2)[C]=O)Cl;335.1522:[c]1[c][c][c][c]c1[C][N][C]([C])c2c(c(-c3[c][c]c([c][c]3)O[C])no2)[C]=O;336.1567:[c]1[c][c][c][c]c1[C][N][C]([C])c2c(c(-c3[c][c]c([c][c]3)O[C])no2)[C]=O;353.162:[c]1[c][c][c][c]c1[C][N][C]([C])c2c(c(-c3[c][c]c([c][c]3)O[C])no2)C(=O)[O] 386.103334768 CNP0015380 C20H19ClN2O4 93.0698:[C7H6+2H]+H+;107.0492:[C7H7O]+;108.0527:[C7H7O]+H+;121.0654:[C8H7O+H]+H+;133.0857:[C9H11N]+;147.0799:[C9H6NO+2H]+H+;148.0841:[C9H11NO-H]+;149.06:[C8H10N2O-H]+;163.111:[C10H11NO+H]+H+;164.1146:[C10H11NO+2H]+H+;177.111:[C10H11N2O+H]+H+;225.0503:[C13H9NO3-2H]+;243.0332:[C13H10ClN2O-2H]+;261.0714:[C14H11ClN2O+2H]+H+;279.1083:[C17H16N2O2-H]+;285.045:[C15H11ClN2O2-H]+;291.039:[C14H12ClN2O3]+;331.0518:[C16H13ClN2O4-H]+;332.0556:[C16H13ClN2O4]+;333.0493:[C16H13ClN2O4]+H+;334.0508:[C19H13ClN2O2-2H]+;335.1522:[C20H17N2O3+H]+H+;336.1567:[C20H17N2O3+2H]+H+;353.162:[C20H19N2O4+H]+H+ UHFFFAOYSA OOGIIAPQPDUUCX 381.25242112698186 93.0698_18.5;107.0492_555.0;108.0527_31.8;121.0654_27.8;133.0857_16.7;147.0799_203.5;148.0841_40.7;149.06_81.4;163.111_236.8;164.1146_18.1;177.111_23.3;225.0503_15.9;243.0332_14.8;261.0714_51.8;279.1083_16.7;285.045_21.5;291.039_18.5;331.0518_999.0;332.0556_125.8;333.0493_444.0;334.0508_51.8;335.1522_66.6;336.1567_31.5;353.162_48.1 24 43 978 978_CNP0015380 1.0 0.9201331251505154 InChI=1S/C20H19ClN2O4/c1-26-17-6-7-18-14(10-17)11-22(9-8-16-12-27-20(25)23(16)18)19(24)13-2-4-15(21)5-3-13/h2-7,10,16H,8-9,11-12H2,1H3 1682.0;653.0;1582.0;753.0;1582.0;1682.0;610.0;1058.0;1058.0;438.0;991.0;958.0;958.0;1058.0;1418.0;1582.0;1070.0;1889.0;2077.0;1113.0;1977.0 2 57.0693:[C][C][C][C];107.0492:[c]1[c]c([c][c][c]1)O[C];108.0527:[c]1[c]c([c][c][c]1)O[C];121.0654:[c]1[c]c([c]c([C])[c]1)O[C];147.0799:[c]1[c]c([c][c][c]1)C([N][C][C])=O;148.0841:[c]1[c]c([c]c([C][N][C])[c]1)O[C];163.111:[c]1[c]c([c]c([C][N][C][C])[c]1)O[C];164.1146:[c]1[c]c([c]c([C][N][C][C])[c]1)O[C];177.111:[c]1[c]c([c]c([C])c1[N][C]([C])[C])O[C];225.0503:[c]([c]c([c])C([N][C][C][C][C][O])=O)c([c])Cl;243.0332:[c]1[c]c([c][c]c1Cl)C([N][C]c2[c][c][c][c][c]2)=O;261.0714:[c]1[c]c([c][c]c1Cl)C(N2[C][C][C]([C])[N][c][c][C]2)=O;279.1083:[c][c]c([c][c])C(N1[C][C][C][N]c2[c][c]c([c]c2[C]1)O[C])=O;285.045:[c]1[c]c([c][c]c1Cl)C(N([C][C])[C]c2[c]c([c][c][c]2)[O])=O;291.039:[c]1[c]c([c][c]c1Cl)C([N][C][c]c([c])N2[C][C]OC2=O)=O;331.0518:[c]([c]c([c])C([N][C]c1[c]c([c][c]c1[N]C(=O)[O])O[C])=O)c([c])Cl;332.0556:[c]([c]c([c])C([N][C]c1[c]c([c][c]c1[N]C(=O)[O])O[C])=O)c([c])Cl;333.0493:[c]([c]c([c])C([N][C]c1[c]c([c][c]c1[N]C(=O)[O])O[C])=O)c([c])Cl;335.1522:[c]1[c]c([c][c][c]1)C(N2[C][C][C]([C])N(c3[c][c]c([c]c3[C]2)O[C])[C]=O)=O;336.1567:[c]1[c]c([c][c][c]1)C(N2[C][C][C]([C])N(c3[c][c]c([c]c3[C]2)O[C])[C]=O)=O;353.162:[c]1[c]c([c][c][c]1)C(N2[C][C][C]3[C]OC(N3c4[c][c]c([c]c4[C]2)O[C])=O)=O 386.103334768 CNP0007762 C20H19ClN2O4 57.0693:[C4H7+H]+H+;107.0492:[C7H6O]+H+;108.0527:[C7H6O+H]+H+;121.0654:[C8H8O]+H+;147.0799:[C9H8NO]+H+;148.0841:[C9H10NO]+;163.111:[C10H12NO]+H+;164.1146:[C10H12NO+H]+H+;177.111:[C11H13NO+H]+H+;225.0503:[C11H11ClNO2]+H+;243.0332:[C14H8ClNO+H]+H+;261.0714:[C14H13ClN2O]+H+;279.1083:[C17H17N2O2-2H]+;285.045:[C16H13ClNO2-H]+;291.039:[C14H10ClN2O3+H]+H+;331.0518:[C16H12ClN2O4]+;332.0556:[C16H12ClN2O4]+H+;333.0493:[C16H12ClN2O4+H]+H+;335.1522:[C20H19N2O3]+;336.1567:[C20H19N2O3]+H+;353.162:[C20H19N2O4+H]+H+ UHFFFAOYSA LOEFSTZFXLQOFL 350.8029817227702 57.0693_92.5;107.0492_555.0;108.0527_31.8;121.0654_27.8;147.0799_203.5;148.0841_40.7;163.111_236.8;164.1146_18.1;177.111_23.3;225.0503_15.9;243.0332_14.8;261.0714_51.8;279.1083_16.7;285.045_21.5;291.039_18.5;331.0518_999.0;332.0556_125.8;333.0493_444.0;335.1522_66.6;336.1567_31.5;353.162_48.1 21 43 978 978_CNP0007762 0.024601403685860865 0.9012446970861124 InChI=1S/C20H19ClN2O4/c1-26-17-8-13-6-7-23(20(25)10-14(13)9-18(17)27-2)12-19(24)22-16-5-3-4-15(21)11-16/h3-9,11H,10,12H2,1-2H3,(H,22,24) 2077.0;1256.0;1684.0;1529.0;1584.0;1584.0;920.0;1256.0;798.0;898.0;438.0;1213.0;1672.0;796.0;653.0;1977.0;2384.0;2241.0 2 93.0698:[C]=[C]c([c])c([c])[C];107.0492:[c]1[c][c]c([c][c]1)O[C];108.0527:[c]([c])c([c])N=C([C])[O];121.0654:[c]1[c][c]c([c]c1[C])O[C];147.0799:[C]=[C]c1[c][c]c([c]c1[C])O[C];148.0841:[C]1=[C]c([c])c([c])[C]C(N1[C])=O;149.06:[c]1[c]c(c([c]c1[C])O[C])O[C];225.0503:[c]1[c][c]c([c]c1Cl)N=C([C][N]C([C])=O)[O];261.0714:[c]1[c][c]c([c]c1Cl)N=C([C][N][C]=[C][c]c([c])[C])[O];285.045:[c]1[c][c]c([c]c1Cl)N=C([C]N([C])C([C]c([c])[c][c])=O)[O];291.039:[c]([c])c([c]c([c])Cl)N=C([C][N]C([C][c][c][c]O[C])=O)[O];331.0518:[C]1=[C]c2[c]c(c([c]c2[C]C(N1[C]C(=N[c][c][c]Cl)[O])=O)O[C])[O];332.0556:[C]1=[C]c2[c]c(c([c]c2[C]C(N1[C]C(=N[c][c][c]Cl)[O])=O)O[C])[O];333.0493:[C]1=[C]c2[c]c(c([c]c2[C]C(N1[C]C(=N[c][c][c]Cl)[O])=O)O[C])[O];334.0508:[c]1[c][c]c([c]c1Cl)N=[C][C]N2[C]=[C]c3[c][c]c([c]c3[C]C2=O)O[C];335.1522:[c]1[c][c]c([c][c]1)N=[C][C]N2[C]=[C]c3[c]c(c([c]c3[C]C2=O)O[C])O[C];336.1567:[c]1[c][c]c([c][c]1)N=[C][C]N2[C]=[C]c3[c]c(c([c]c3[C]C2=O)O[C])O[C];353.162:[c]1[c][c]c([c][c]1)N=C([C]N2[C]=[C]c3[c]c(c([c]c3[C]C2=O)O[C])O[C])[O] 386.103334768 CNP0389576 C20H19ClN2O4 93.0698:[C7H6+2H]+H+;107.0492:[C7H4O+2H]+H+;108.0527:[C6H6NO]+;121.0654:[C8H6O+2H]+H+;147.0799:[C10H8O+2H]+H+;148.0841:[C9H8NO+H]+H+;149.06:[C9H10O2-H]+;225.0503:[C10H9ClN2O2]+H+;261.0714:[C14H12ClN2O+H]+H+;285.045:[C15H12ClN2O2-2H]+;291.039:[C14H13ClN2O3-H]+;331.0518:[C16H13ClN2O4-H]+;332.0556:[C16H13ClN2O4]+;333.0493:[C16H13ClN2O4]+H+;334.0508:[C19H13ClN2O2-2H]+;335.1522:[C20H17N2O3+H]+H+;336.1567:[C20H17N2O3+2H]+H+;353.162:[C20H19N2O4+H]+H+ UHFFFAOYSA IRPBBIQUQNEJLR 343.6017227919337 93.0698_18.5;107.0492_555.0;108.0527_31.8;121.0654_27.8;147.0799_203.5;148.0841_40.7;149.06_81.4;225.0503_15.9;261.0714_51.8;285.045_21.5;291.039_18.5;331.0518_999.0;332.0556_125.8;333.0493_444.0;334.0508_51.8;335.1522_66.6;336.1567_31.5;353.162_48.1 18 43 978 978_CNP0389576 0.024307181433787788 0.8589273691241095 InChI=1S/C20H19ClN2O4/c21-14-2-1-3-15(11-14)23-8-6-22(7-9-23)12-13-10-18(25)27-20-16(13)4-5-17(24)19(20)26/h1-5,10-11,24,26H,6-9,12H2 1729.0;1934.0;1834.0;1504.0;1834.0;1201.0;798.0;991.0;898.0;438.0;1629.0;1113.0;843.0;1932.0;808.0;1662.0;2034.0;2548.0 2 107.0492:[C]1[C][N][C][C]N1[c][c];108.0527:[c]([c]c=O)[C]N([C])[C];121.0654:[C]1[C]N([C][C][N]1)[C][c][c];133.0857:[c]1[c][c]c([c][c]1)N([C])[C][C];147.0799:[c][c][c]c([c])N1[C][C][N][C][C]1;149.06:[c]1[c]c(c([c])[C])[c]c(c1[O])[O];163.111:[c]1[c][c]c([c][c]1)N2[C][C][N][C][C]2;177.111:[C]1[C]N([C][C]N1[c][c])[C][c][c]c=O;261.0714:[c]1[c][c]c([c]c1Cl)N2[C][C]N([C][C]2)[C][c][c]c=O;279.1083:[c]1[c][c]c([c][c]1)N2[C][C]N([C][C]2)[C]c3[c]c(=O)o[c]c3[c];285.045:[c]1[c][c]c([c]c1Cl)[N][C][C][N][C]c2[c]c(=O)o[c]c2[c];291.039:[C]1[C]N([C][C]N1[c][c][c]Cl)[C]c2[c]c(=O)oc([c]2)[c][O];331.0518:[c]1[c]c2c([c]c(=O)oc2c(c1[O])[O])[C][N][C][C][N][c][c]c([c])Cl;332.0556:[c]1[c]c2c([c]c(=O)oc2c(c1[O])[O])[C][N][C][C][N][c][c]c([c])Cl;333.0493:[c]1[c]c2c([c]c(=O)oc2c(c1[O])[O])[C][N][C][C][N][c][c]c([c])Cl;335.1522:[c]1[c][c]c([c][c]1)N2[C][C]N([C][C]2)[C]c3[c]c(=O)oc4c3[c][c][c]c4[O];336.1567:[c]1[c][c]c([c][c]1)N2[C][C]N([C][C]2)[C]c3[c]c(=O)oc4c3[c][c][c]c4[O];353.162:[c]1[c][c]c([c][c]1)N2[C][C]N([C][C]2)[C]c3[c]c(=O)oc4c3[c][c]c(c4[O])[O] 386.103334768 CNP0384643 C20H19ClN2O4 107.0492:[C6H9N2-2H]+;108.0527:[C6H7NO-H]+;121.0654:[C7H11N2-2H]+;133.0857:[C9H10N]+H+;147.0799:[C9H12N2-H]+;149.06:[C9H7O2+H]+H+;163.111:[C10H12N2+2H]+H+;177.111:[C10H12N2O]+H+;261.0714:[C14H15ClN2O-H]+;279.1083:[C17H16N2O2-H]+;285.045:[C15H12ClN2O2-2H]+;291.039:[C14H13ClN2O3-H]+;331.0518:[C16H13ClN2O4-H]+;332.0556:[C16H13ClN2O4]+;333.0493:[C16H13ClN2O4]+H+;335.1522:[C20H17N2O3+H]+H+;336.1567:[C20H17N2O3+2H]+H+;353.162:[C20H19N2O4+H]+H+ UHFFFAOYSA IXFSHHDRVOOJGA 327.4681390507956 107.0492_555.0;108.0527_31.8;121.0654_27.8;133.0857_16.7;147.0799_203.5;149.06_81.4;163.111_236.8;177.111_23.3;261.0714_51.8;279.1083_16.7;285.045_21.5;291.039_18.5;331.0518_999.0;332.0556_125.8;333.0493_444.0;335.1522_66.6;336.1567_31.5;353.162_48.1 18 43 978 978_CNP0384643 0.024060262226380923 0.8405556272489056 InChI=1S/C20H19ClN2O4/c1-26-16-6-4-12(21)10-13(16)11-3-5-15-14(9-11)20(25)23-8-7-17(27-2)18(23)19(24)22-15/h3-6,9-10,17-18H,7-8H2,1-2H3,(H,22,24) 686.0;1977.0;786.0;1877.0;1877.0;920.0;1762.0;798.0;898.0;438.0;1762.0;2648.0;2077.0;710.0;1213.0;1977.0 2 107.0492:[c]1[c][c][c][c]c1O[C];108.0527:[c]1[c][c][c][c]c1O[C];121.0654:[c]1[c][c][c]c(-[c])c1O[C];147.0799:[c]1[c][c][c]c(-c([c])[c])c1O[C];148.0841:[c][c]c([c])-c([c])c([c][c])O[C];225.0503:[c]1[c]c([c]c(c1N=[C][O])[C]=O)-c([c])c([c])O[C];243.0332:[c]1[c]c([c]c([c]1)[C]=O)-c2[c]c([c][c]c2O[C])Cl;285.045:[c]1[c]c([c]c2c1N=C([C][N]C2=O)[O])-c3[c]c([c][c][c]3)Cl;291.039:[c]1[c]c([c]c2c1N=C([C]([C]O[C])[N]C2=O)[O])-[c][c][c]Cl;331.0518:[c]1[c]c([c]c(-[c][c]c2[c]N=C([C]([C]O[C])[N]C2=O)[O])c1O[C])Cl;332.0556:[c]1[c]c([c]c(-[c][c]c2[c]N=C([C]([C]O[C])[N]C2=O)[O])c1O[C])Cl;333.0493:[c]1[c]c([c]c(-[c][c]c2[c]N=C([C]([C]O[C])[N]C2=O)[O])c1O[C])Cl;334.0508:[c]1[c]c([c]c2c1N=[C][C]3[C]([C][C]N3C2=O)O[C])-c4[c]c([c][c][c]4)Cl;335.1522:[c]1[c]c([c]c2c1N=[C][C]3[C]([C][C]N3C2=O)O[C])-c4[c][c][c][c]c4O[C];336.1567:[c]1[c]c([c]c2c1N=[C][C]3[C]([C][C]N3C2=O)O[C])-c4[c][c][c][c]c4O[C];353.162:[c]1[c]c([c]c2c1N=C([C]3[C]([C][C]N3C2=O)O[C])[O])-c4[c][c][c][c]c4O[C] 386.103334768 CNP0159714 C20H19ClN2O4 107.0492:[C7H6O]+H+;108.0527:[C7H6O+H]+H+;121.0654:[C8H6O+2H]+H+;147.0799:[C10H8O+2H]+H+;148.0841:[C10H9O+2H]+H+;225.0503:[C13H9NO3-2H]+;243.0332:[C14H9ClO2-H]+;285.045:[C15H7ClN2O2+2H]+H+;291.039:[C14H10ClN2O3+H]+H+;331.0518:[C16H13ClN2O4-H]+;332.0556:[C16H13ClN2O4]+;333.0493:[C16H13ClN2O4]+H+;334.0508:[C19H13ClN2O2-2H]+;335.1522:[C20H17N2O3+H]+H+;336.1567:[C20H17N2O3+2H]+H+;353.162:[C20H19N2O4+H]+H+ UHFFFAOYSA PPFNTMIOWNOCGM 320.46386798055414 107.0492_555.0;108.0527_31.8;121.0654_27.8;147.0799_203.5;148.0841_40.7;225.0503_15.9;243.0332_14.8;285.045_21.5;291.039_18.5;331.0518_999.0;332.0556_125.8;333.0493_444.0;334.0508_51.8;335.1522_66.6;336.1567_31.5;353.162_48.1 16 43 978 978_CNP0159714 0.023558036989564695 0.7967274286687455 InChI=1S/C20H19ClN2O4/c21-10-19(24)23-18(20(25)26)8-14-11-22-17-9-15(6-7-16(14)17)27-12-13-4-2-1-3-5-13/h1-7,9,11,18,22H,8,10,12H2,(H,23,24)(H,25,26) 460.0;360.0;2549.0;360.0;2449.0;1324.0;1324.0;798.0;898.0;438.0;796.0;896.0;1684.0;1531.0;708.0 2 93.0698:[c]1[c][c][c]c([c]1)[C];107.0492:[c]1[c][c][c]c([c]1)[C][O];108.0527:[c]1[c][c][c]c([c]1)[C][O];121.0654:[c]1[c][c][c]c([c]1)[C]O[c];147.0799:[c]1[c]c([c]c2c1[c][c]n2)O[C];148.0841:[c]1[c]c([c]c2c1[c][c]n2)O[C];225.0503:c1([C][C](C(=O)[O])N=[C][C]Cl)[c]n[c]c1[c];279.1083:[c]1[c][c][c]c([c]1)[C]Oc2[c][c]c(c([C][C]C(=O)[O])[c])[c][c]2;291.039:[c]1[c]c([c]c2c1c([C][C](C(=O)[O])N=[C][C]Cl)[c]n2)O[C];331.0518:[c]([c])c([c])[C]Oc1[c][c]c([c][C][C](C(=O)[O])N=C([C]Cl)[O])[c][c]1;332.0556:[c]([c])c([c])[C]Oc1[c][c]c([c][C][C](C(=O)[O])N=C([C]Cl)[O])[c][c]1;333.0493:[c]1[c]c([c]c2c1c([C][C](C(=O)[O])N=C([C]Cl)[O])[c]n2)O[C][c][c];335.1522:[c]1[c][c][c]c([c]1)[C]Oc2[c][c]c3c([C][C](C(=O)[O])N=[C][C])[c]nc3[c]2;336.1567:[c]1[c][c][c]c([c]1)[C]Oc2[c][c]c3c([C][C](C(=O)[O])N=[C][C])[c]nc3[c]2;353.162:[c]1[c][c][c]c([c]1)[C]Oc2[c][c]c3c([C][C](C(=O)[O])N=C([C])[O])[c]nc3[c]2 386.103334768 CNP0008038 C20H19ClN2O4 93.0698:[C7H7+H]+H+;107.0492:[C7H7O]+;108.0527:[C7H7O]+H+;121.0654:[C8H7O+H]+H+;147.0799:[C9H7NO+H]+H+;148.0841:[C9H7NO+2H]+H+;225.0503:[C10H8ClN2O2+H]+H+;279.1083:[C18H15O3]+;291.039:[C14H12ClN2O3]+;331.0518:[C17H15ClNO4-H]+;332.0556:[C17H15ClNO4]+;333.0493:[C16H15ClN2O4-H]+;335.1522:[C20H17N2O3+H]+H+;336.1567:[C20H17N2O3+2H]+H+;353.162:[C20H19N2O4+H]+H+ UHFFFAOYSA AHLXYBMYSMXNBD 303.754261158234 93.0698_18.5;107.0492_555.0;108.0527_31.8;121.0654_27.8;147.0799_203.5;148.0841_40.7;225.0503_15.9;279.1083_16.7;291.039_18.5;331.0518_999.0;332.0556_125.8;333.0493_444.0;335.1522_66.6;336.1567_31.5;353.162_48.1 15 43 978 978_CNP0008038 0.023121029494230085 0.5607059825539277 InChI=1S/C15H16F6N2O3/c1-3-13(14(16,17)18,15(19,20)21)23-12(25)22-10-7-5-9(6-8-10)11(24)26-4-2/h5-8H,3-4H2,1-2H3,(H2,22,23,25) 865.0;908.0;853.0;1837.0;1572.0;1684.0;1967.0;1148.0;1048.0;305.0;696.0 2 107.0492:[c]1[c]c([c][c][c]1)[C]=O;108.0527:[c]([c])c([c][c])[N][C][O];121.0654:[C]([C])O[C]c([c][c])[c][c];147.0799:[C]([C])O[C]c1[c][c]c([c][c]1)[N];148.0841:[C]([C])O[C]c1[c][c]c([c][c]1)[N];149.06:[C]([C])OC(c1[c][c][c][c][c]1)=O;225.0503:C([C])(C(F)(F)F)(C(F)(F)F)N=C([N])[O];243.0332:[C]([C])C(C(F)(F)F)(C(F)(F)F)N=[C][N][c][c];285.045:[c]1[c][c][c][c]c1[N]C(=N[C](C(F)(F)F)C(F)(F)F)[O];331.0518:[c]1[c]c([c][c]c1[N]C(=N[C](C(F)(F)F)C(F)(F)F)[O])C(=O)[O];332.0556:[C]([C])OC([c][c][c][c][N]C(=N[C](C(F)(F)F)C(F)(F)F)[O])=O 386.106511692 CNP0201038 C15H16F6N2O3 107.0492:[C7H4O+2H]+H+;108.0527:[C6H6NO]+;121.0654:[C8H9O]+;147.0799:[C9H10NO-H]+;148.0841:[C9H10NO]+;149.06:[C9H9O2]+;225.0503:[C5H4F6N2O+2H]+H+;243.0332:[C8H6F6N2-H]+;285.045:[C10H6F6N2O]+H+;331.0518:[C11H6F6N2O3+2H]+H+;332.0556:[C11H9F6N2O3]+H+ UHFFFAOYSA WQHLKNWMDDNALL 213.77051338906816 107.0492_555.0;108.0527_31.8;121.0654_27.8;147.0799_203.5;148.0841_40.7;149.06_81.4;225.0503_15.9;243.0332_14.8;285.045_21.5;331.0518_999.0;332.0556_125.8 11 43 978 978_CNP0201038 0.019432624301167354 0.5207914261217153 InChI=1S/C19H18N2O7/c1-8-15(22)16(23)17(24)19(27-8)28-12-7-3-6-11-14(12)21-10-5-2-4-9(18(25)26)13(10)20-11/h2-8,15-17,19,22-24H,1H3,(H,25,26) 2550.0;2169.0;1672.0;1572.0;1268.0;1256.0;920.0;360.0;1922.0;1586.0;1932.0;2448.0;1932.0;1268.0 2 107.0492:[c]1[c][c][c][c]c1[C][O];108.0527:[C]([C][O])([C]([O])[O])[O];133.0857:[C]1([C])[C][C]([C]([C]O1)[O])[O];148.0841:[C]1([C])[C]([C]([C]([C]O1)[O])[O])[O];149.06:[c]1[c][c]c([c][c]1)O[C]O[C][C];225.0503:[c]1[c][c]c([c]c1C(=O)[O])nc2[c][c][c][c]c2[O];243.0332:[c]1[c][c]c(c2c1nc(c([c])C(=O)[O])[c]n2)O[C][O];279.1083:[c]([c])[c]n[c]c([c][c][c])O[C]1[C]([C]([C]([C]([C])O1)[O])[O])[O];285.045:[c]1[c][c]c(c2c1nc(c([c])C(=O)[O])c([c])n2)O[C]([C][O])[O];291.039:[c]1[c][c]c2c(c1C(=O)[O])nc3[c][c][c]c(c3n2)O[C][C]([C])[O];317.1382:[c][c][c]c([c])nc1[c][c][c][c]c1O[C]2[C]([C]([C]([C]([C])O2)[O])[O])[O];331.0518:[c]1[c][c]c(c2c1nc([c]C(=O)[O])[c]n2)O[C]3[C]([C]([C]([C]O3)[O])[O])[O];332.0556:[c]1[c][c]c(c2c1nc([c]C(=O)[O])[c]n2)O[C]3[C]([C]([C]([C]O3)[O])[O])[O];334.0508:[c]1[c][c]c2c(c1C(=O)[O])nc3[c][c][c]c(c3n2)O[C]([C][O])O[C]([C])[C] 386.1114009159999 CNP0348967 C19H18N2O7 107.0492:[C7H4O+2H]+H+;108.0527:[C3H5O4+2H]+H+;133.0857:[C6H10O3+2H]+H+;148.0841:[C6H11O4]+H+;149.06:[C9H8O2]+H+;225.0503:[C13H7NO3]+;243.0332:[C12H6N2O4]+H+;279.1083:[C14H16NO5]+H+;285.045:[C14H9N2O5]+;291.039:[C16H9N2O4-2H]+;317.1382:[C17H17NO5+H]+H+;331.0518:[C15H12N2O7-H]+;332.0556:[C15H12N2O7]+;334.0508:[C18H12N2O5-2H]+ UHFFFAOYSA RNQLDRYNCNBADM 198.55299211107769 107.0492_555.0;108.0527_31.8;133.0857_16.7;148.0841_40.7;149.06_81.4;225.0503_15.9;243.0332_14.8;279.1083_16.7;285.045_21.5;291.039_18.5;317.1382_17.4;331.0518_999.0;332.0556_125.8;334.0508_51.8 14 43 978 978_CNP0348967 0.019223036235687663 0.5098979888050014 InChI=1S/C23H18N2O2S/c1-16-13-22(27-20-12-11-17-7-5-6-10-19(17)14-20)25-23(24-16)28-15-21(26)18-8-3-2-4-9-18/h2-14H,15H2,1H3 448.0;1325.0;1303.0;1596.0;1572.0;372.0;808.0;460.0;1696.0;2649.0 2 107.0492:[c]1[c][c][c]c([c]1)[C]=O;108.0527:[c]([c])c([c][c])C([C])=O;121.0654:[c]1[c][c][c]c([c]1)C([C])=O;149.06:c1([C])[c]c(n[c]n1)Oc([c])[c];225.0503:[c]1[c][c][c]c([c]1)[C][C]Sc2nc([C])[c][c]n2;243.0332:[c]1[c][c][c]c([c]1)C([C]Sc2n[c][c]c(n2)[O])=O;261.0714:[c]1[c][c][c]c([c]1)C([C]Sc2nc([C])[c]c(n2)[O])=O;291.039:[c]1[c][c]c2[c][c]c([c]c2[c]1)O[c]n[c]S[C]C([c][c][c])=O;331.0518:[c]1[c][c][c]c([c]1)C([C]S[c]n[c]Oc2[c][c]c3[c][c][c][c]c3[c]2)=O;332.0556:[c]1[c][c]c2[c][c]c([c]c2[c]1)Oc3[c][c]nc(n3)S[C]C([c][c][c])=O 386.108898816 CNP0295341 C23H18N2O2S 107.0492:[C7H5O+H]+H+;108.0527:[C7H6O+H]+H+;121.0654:[C8H7O+H]+H+;149.06:[C8H6N2O+2H]+H+;225.0503:[C13H11N2S-2H]+;243.0332:[C12H8N2O2S-H]+;261.0714:[C13H11N2O2S+H]+H+;291.039:[C17H11NO2S-2H]+;331.0518:[C20H14NO2S-H]+;332.0556:[C19H12N2O2S]+ UHFFFAOYSA KDDXEPFKCPQIAW 194.39984275968544 107.0492_555.0;108.0527_31.8;121.0654_27.8;149.06_81.4;225.0503_15.9;243.0332_14.8;261.0714_51.8;291.039_18.5;331.0518_999.0;332.0556_125.8 10 43 978 978_CNP0295341 0.01895713620171808 0.4567120418175865 InChI=1S/C20H19ClN2O4/c1-26-13-9-17-19(24)22-16-5-3-11(7-15(16)20(25)23(17)10-13)14-8-12(21)4-6-18(14)27-2/h3-8,13,17H,9-10H2,1-2H3,(H,22,24) 686.0;786.0;2649.0;920.0;1762.0;798.0;898.0;438.0;1762.0;2648.0;2077.0;710.0;1213.0;2077.0 2 107.0492:[c]1[c][c][c][c]c1O[C];108.0527:[c]1[c][c][c][c]c1O[C];121.0654:[c]1[c][c][c]c(-[c])c1O[C];147.0799:[c]1[c][c][c]c(-c([c])[c])c1O[C];148.0841:[c][c]c([c])-c([c])c([c][c])O[C];225.0503:[c]1[c]c([c]c(c1N=[C][O])[C]=O)-c([c])c([c])O[C];243.0332:[c]1[c]c([c]c([c]1)[C]=O)-c2[c]c([c][c]c2O[C])Cl;285.045:[c]1[c]c([c]c2c1N=C([C][N]C2=O)[O])-c3[c]c([c][c][c]3)Cl;291.039:[c]1[c]c([c]c(-[c][c]c2[c]N=C([C][N]C2=O)[O])c1O[C])Cl;332.0556:[c]1[c]c([c]c(-[c][c][c]C(N2[C][C]([C][C]2[C][O])O[C])=O)c1O[C])Cl;334.0508:[c]1[c]c([c]c2c1N=[C][C]3[C][C][C]N3C2=O)-c4[c]c([c][c]c4O[C])Cl;335.1522:[c]1[c]c([c]c2c1N=[C][C]3[C][C]([C]N3C2=O)O[C])-c4[c][c][c][c]c4O[C];336.1567:[c]1[c]c([c]c2c1N=[C][C]3[C][C]([C]N3C2=O)O[C])-c4[c][c][c][c]c4O[C];353.162:[c]1[c]c([c]c2c1N=C([C]3[C][C]([C]N3C2=O)O[C])[O])-c4[c][c][c][c]c4O[C] 386.103334768 CNP0257062 C20H19ClN2O4 107.0492:[C7H6O]+H+;108.0527:[C7H6O+H]+H+;121.0654:[C8H6O+2H]+H+;147.0799:[C10H8O+2H]+H+;148.0841:[C10H9O+2H]+H+;225.0503:[C13H9NO3-2H]+;243.0332:[C14H9ClO2-H]+;285.045:[C15H7ClN2O2+2H]+H+;291.039:[C14H9ClN2O3+2H]+H+;332.0556:[C17H17ClNO4-2H]+;334.0508:[C19H13ClN2O2-2H]+;335.1522:[C20H17N2O3+H]+H+;336.1567:[C20H17N2O3+2H]+H+;353.162:[C20H19N2O4+H]+H+ UHFFFAOYSA QYQQERQDVBPPHP 174.12257170080227 107.0492_555.0;108.0527_31.8;121.0654_27.8;147.0799_203.5;148.0841_40.7;225.0503_15.9;243.0332_14.8;285.045_21.5;291.039_18.5;332.0556_125.8;334.0508_51.8;335.1522_66.6;336.1567_31.5;353.162_48.1 14 43 978 978_CNP0257062 0.018444120131033463 0.4254893440351013 InChI=1S/C18H15FN4O5/c1-10-15(16-8-12(19)2-3-17(16)21-10)4-5-20-18(24)11-6-13(22(25)26)9-14(7-11)23(27)28/h2-3,6-9,21H,4-5H2,1H3,(H,20,24) 2449.0;2448.0;1672.0;1837.0;1529.0;1837.0;2449.0;348.0;1672.0;348.0;1685.0;2032.0;1772.0 2 108.0527:[C]([C])N=C(c([c])[c])[O];121.0654:[C]([C]c1c([C])n[c][c]1)[N];133.0857:[C][C]c1c([C])nc([c])c1[c];147.0799:[C]([C]c1c([C])nc([c])c1[c])[N];148.0841:[C]([C][c][c][C])N=C(c([c])[c])[O];149.06:[c]1[c]c([c]c2[c]c([C])nc12)F;177.111:[C]([C]c1c([C])nc([c])c1[c])N=[C][O];225.0503:c1([c]c([c]c([c]1)N(=O)=O)N(=O)=O)C(=N[C])[O];261.0714:[C]([C][c][c][C])N=[C]c1[c]c([c]c([c]1)N(=O)=O)N(=O)=O;279.1083:[C]([C][c]c([C])[n])N=C(c1[c]c([c]c([c]1)N(=O)=O)N=O)[O];285.045:[c]1[c]c([c]c2c([C][C]N=C([c][c][c]N(=O)=O)[O])[c]nc12)F;331.0518:[C]([C][c]c([c][c]F)[c][c])N=C(c1[c]c([c]c([c]1)N(=O)=O)N(=O)=O)[O];332.0556:[c][c]c([c][c][c][C][C]N=C([c][c]c([c]c([c])N(=O)=O)N(=O)=O)[O])F 386.1026478 CNP0009003 C18H15FN4O5 108.0527:[C6H7NO-H]+;121.0654:[C7H8N2]+H+;133.0857:[C9H10N]+H+;147.0799:[C9H10N2]+H+;148.0841:[C9H10NO]+;149.06:[C9H7FN]+H+;177.111:[C10H11N2O+H]+H+;225.0503:[C8H6N3O5]+H+;261.0714:[C12H9N3O4+H]+H+;279.1083:[C12H12N4O4+2H]+H+;285.045:[C14H10FN3O3-2H]+;331.0518:[C15H10FN3O5]+;332.0556:[C15H11FN3O5]+ UHFFFAOYSA HROYKUUQJQTILM 162.21884257711372 108.0527_31.8;121.0654_27.8;133.0857_16.7;147.0799_203.5;148.0841_40.7;149.06_81.4;177.111_23.3;225.0503_15.9;261.0714_51.8;279.1083_16.7;285.045_21.5;331.0518_999.0;332.0556_125.8 13 43 978 978_CNP0009003 0.01772144614350359 0.4253744654182573 InChI=1S/C20H22N2O2S2/c1-25-19(13-15-9-5-3-6-10-15)17(23)22-20(26-2,18(24)21-19)14-16-11-7-4-8-12-16/h3-12H,13-14H2,1-2H3,(H,21,24)(H,22,23) 448.0;1596.0;1496.0;1572.0;720.0;882.0;982.0 2 93.0698:[c]1[c][c][c]c([c]1)[C];147.0799:[c]1[c][c][c]c([c]1)[C][C]C(=[N])[O];148.0841:[c]1[c][c][c]c([c]1)[C][C]C(=[N])[O];243.0332:[c]([c])[C]C1(C(=N[C](C(=N1)[O])S[C])[O])S[C];261.0714:[c]1[c][c][c]c([c]1)[C]C2(C(=N[C]([C])C(=N2)[O])[O])S[C];331.0518:[c]1[c][c][c]c([c]1)[C]C2(C(=NC([C][c][c][c])(C(=N2)[O])[S])[O])S[C];332.0556:[c]1[c][c][c]c([c]1)[C]C2(C(=NC([C][c][c][c])(C(=N2)[O])[S])[O])S[C] 386.112269944 CNP0399936 C20H22N2O2S2 93.0698:[C7H7+H]+H+;147.0799:[C9H8NO]+H+;148.0841:[C9H8NO+H]+H+;243.0332:[C9H11N2O2S2]+;261.0714:[C13H14N2O2S-H]+;331.0518:[C16H16N2O2S2-H]+;332.0556:[C16H16N2O2S2]+ UHFFFAOYSA JNYUWTYXFKBOOZ 162.17504482630622 93.0698_18.5;147.0799_203.5;148.0841_40.7;243.0332_14.8;261.0714_51.8;331.0518_999.0;332.0556_125.8 7 43 978 978_CNP0399936 0.017699692179073016 0.1840206638562849 InChI=1S/C15H14N8O5/c16-13-12-14(19-7-18-13)21(8-20-12)3-1-2-17-15(24)9-4-10(22(25)26)6-11(5-9)23(27)28/h4-8H,1-3H2,(H,17,24)(H2,16,18,19) 1530.0;2650.0;348.0;1226.0;1774.0;1530.0;1586.0;853.0;348.0;1631.0;1933.0;305.0 2 107.0492:[C][C][C]n1[c]n[c][c]1;108.0527:c1(c([c]n[c]n1)[n])[N];115.0875:[C]([C][C]n[c])N=[C][O];121.0654:[C][C][C]n1[c]n[c]c1[n];148.0841:[C]([C])n1[c]nc2[c]n[c]nc21;149.06:c1(c2c(n[c]n1)n([C])[c]n2)[N];164.1146:[C][C][C]n1[c]nc([c][N])c1n[c];177.111:[C][C][C]n1[c]nc2c([N])n[c]nc21;225.0503:c1([c]c([c]c([c]1)N(=O)=O)N(=O)=O)C(=N[C])[O];261.0714:[C]([C][C]n[c])N=[C]c1[c]c([c]c([c]1)N(=O)=O)N(=O)=O;279.1083:[C]([C][C]n[c][n])N=C(c1[c]c([c]c([c]1)N(=O)=O)N=O)[O];317.1382:[C]([C][C]n1[c]nc([c][N])c1n[c])N=C(c([c])[c]c([c])N(=O)=O)[O] 386.1087155479999 CNP0131846 C15H14N8O5 107.0492:[C6H7N2]+;108.0527:[C4H3N4]+H+;115.0875:[C5H8N2O+2H]+H+;121.0654:[C6H7N3]+;148.0841:[C7H5N4+2H]+H+;149.06:[C6H6N5]+H+;164.1146:[C8H10N4+H]+H+;177.111:[C8H10N5]+H+;225.0503:[C8H6N3O5]+H+;261.0714:[C11H9N4O4]+;279.1083:[C11H11N5O4+H]+H+;317.1382:[C14H14N6O3+2H]+H+ UHFFFAOYSA GMXSHYDSPCQJQB 70.15832363260313 107.0492_555.0;108.0527_31.8;115.0875_48.1;121.0654_27.8;148.0841_40.7;149.06_81.4;164.1146_18.1;177.111_23.3;225.0503_15.9;261.0714_51.8;279.1083_16.7;317.1382_17.4 12 43 978 978_CNP0131846 0.014471912771481748 0.1515559724856675 InChI=1S/C15H14N8O5/c1-21-14-12(13(16)18-7-19-14)11(20-21)2-3-17-15(24)8-4-9(22(25)26)6-10(5-8)23(27)28/h4-7H,2-3H2,1H3,(H,17,24)(H2,16,18,19) 1426.0;2446.0;348.0;1326.0;1530.0;853.0;348.0;1427.0;1932.0;305.0 2 107.0492:[c]1[c]c(n[c]n1)n[C];108.0527:c1([c]c(n[c]n1)[n])[N];121.0654:[C][C]c1[c]c([n])n([C])n1;148.0841:c1([C])c2[c]n[c]nc2n([C])n1;149.06:c12[c]nn([C])c1n[c]nc2[N];164.1146:[C][C][c]c1c([N])n[c]nc1n[C];177.111:[C][C]c1c2c([N])n[c]nc2n([C])n1;225.0503:c1([c]c([c]c([c]1)N(=O)=O)N(=O)=O)C(=N[C])[O];279.1083:[C]([C][c]nn[C])N=C(c1[c]c([c]c([c]1)N(=O)=O)N=O)[O];317.1382:[C]([C][c]c1c([N])n[c]nc1n[C])N=C(c([c])[c]c([c])N(=O)=O)[O] 386.1087155479999 CNP0056842 C15H14N8O5 107.0492:[C5H3N3+H]+H+;108.0527:[C4H3N4]+H+;121.0654:[C6H7N3]+;148.0841:[C7H5N4+2H]+H+;149.06:[C6H6N5]+H+;164.1146:[C8H10N4+H]+H+;177.111:[C8H10N5]+H+;225.0503:[C8H6N3O5]+H+;279.1083:[C11H11N5O4+H]+H+;317.1382:[C14H14N6O3+2H]+H+ UHFFFAOYSA RQQDRIOYQPSSOR 57.78108144641497 107.0492_555.0;108.0527_31.8;121.0654_27.8;148.0841_40.7;149.06_81.4;164.1146_18.1;177.111_23.3;225.0503_15.9;279.1083_16.7;317.1382_17.4 10 43 978 978_CNP0056842 0.014119673687129563 0.1498401097323516 InChI=1S/C14H18N4O9/c19-4-7(21)10(24)6(20)3-18-11-9(12(25)17-14(27)16-11)15-5(13(18)26)1-2-8(22)23/h6-7,10,19-21,24H,1-4H2,(H,22,23)(H2,16,17,25,27) 896.0;908.0;1158.0;1018.0;610.0;2387.0 2 121.0654:[C]([C][n])([C]([C][O])[O])[O];149.06:[C]([C][n])([C]([C]([C][O])[O])[O])[O];225.0503:[C]([C]n1c2c(c(nc(n2)[O])[O])n[c]c1=O)[O];261.0714:[C]([C][c]c(n[C][C]([C]([C]([C][O])[O])[O])[O])=O)C(=O)[O];285.045:[C]([C]n([c]c(c(n[c][O])[O])[n])c=O)([C]([C]([C][O])[O])[O])[O];334.0508:[C]([C]c1c(n([C][C][C]([C][O])[O])c2c(c(nc(n2)[O])[O])n1)=O)C(=O)[O] 386.1073781559999 CNP0201841 C14H18N4O9 121.0654:[C4H8NO3+2H]+H+;149.06:[C5H11NO4]+;225.0503:[C8H6N4O4+2H]+H+;261.0714:[C10H16NO7-H]+;285.045:[C10H13N3O7-2H]+;334.0508:[C13H12N4O7-2H]+ UHFFFAOYSA PTYCEIBBGGLADD 57.1269046173917 121.0654_27.8;149.06_81.4;225.0503_15.9;261.0714_51.8;285.045_21.5;334.0508_51.8 6 43 978 978_CNP0201841 0.014003677588456434 0.1071234221692334 InChI=1S/C13H22O13/c14-1-2(9-5(17)3(15)7(19)12(23)25-9)24-13-8(20)4(16)6(18)10(26-13)11(21)22/h2-10,12-20,23H,1H2,(H,21,22) 808.0;908.0;1168.0;1068.0 2 108.0527:[C]([C][O])([C]([O])[O])[O];148.0841:[C]([C][O])[C][C]([C]([C][O])[O])[O];261.0714:[C]([C])([C][C][O])O[C]1[C]([C]([C]([C](C(=O)[O])O1)[O])[O])[O];334.0508:[C]1([C][C]([C]([O])O[C]1[C]O[C]2[C]([C]([C]([C](C(=O)[O])O2)[O])[O])[O])[O])[O] 386.1060407639999 CNP0224048 C13H22O13 108.0527:[C3H6O4+H]+H+;148.0841:[C6H11O4]+H+;261.0714:[C10H14O8-H]+;334.0508:[C12H16O11-2H]+ UHFFFAOYSA DMKJXRLRPWAHAN 40.84106406142807 108.0527_31.8;148.0841_40.7;261.0714_51.8;334.0508_51.8 4 43 978 978_CNP0224048 0.013777194734809805 0.1070648289577762 InChI=1S/C12H23N2O10P/c13-6(12(18)19)3-1-2-4-14-11-10(17)9(16)8(15)7(24-11)5-23-25(20,21)22/h6-9,11,14-16H,1-5,13H2,(H,18,19)(H2,20,21,22) 653.0;1156.0;1044.0;865.0;405.0;1256.0;1256.0;1256.0 2 57.0693:[C]([C][C])[C];115.0875:[C]([C][C][C]([C]=O)[N])[C];147.0799:[C]([C])[N][C]C([C]([C][O])[O])=O;149.06:[C]([C][O])(C([C]([N][C])[O])=O)[O];177.111:[C]([C])[C][N][C](C([C]([C][O])[O])=O)[O];203.1433:[C]([C][C][C](C(=O)[O])[N])[C][N][C]O[C][C];225.0503:[C]([C])[N][C]([C]=O)O[C][C]OP([O])([O])=O;243.0332:[C]1([C]OP([O])([O])=O)[C]([C](C([C]O1)=O)[O])[O] 386.109031566 CNP0311923 C12H23N2O10P 57.0693:[C4H8]+H+;115.0875:[C6H10NO+2H]+H+;147.0799:[C6H10NO3+2H]+H+;149.06:[C5H8NO4+2H]+H+;177.111:[C7H12NO4+2H]+H+;203.1433:[C9H17N2O3+H]+H+;225.0503:[C6H11NO6P]+H+;243.0332:[C6H10O8P+H]+H+ UHFFFAOYSA BZFCRRVQZCIOBA 40.8187252576984 57.0693_92.5;115.0875_48.1;147.0799_203.5;149.06_81.4;177.111_23.3;203.1433_16.3;225.0503_15.9;243.0332_14.8 8 43 978 978_CNP0311923 0.013271229197674489 0.1054759677218855 InChI=1S/C19H18N2O7/c1-24-11-7-6-9-15(13(11)18(22)27-4)21-10-8-12(25-2)17(26-3)14(16(10)20-9)19(23)28-5/h6-8H,1-5H3 1674.0;1774.0;1684.0;2449.0;1969.0;2548.0;1584.0 2 107.0492:[c]1[c][c][c][c]c1O[C];108.0527:[c]1[c][c][c][c]c1O[C];149.06:[c]1[c][c][c]c(c1O[C])[C]O[C];243.0332:c1([c])[c]nc2[c]c(c(c(c2n1)C(=O)O[C])O[C])[O];261.0714:c([c])([c]c(c([c])O[C])C(=O)O[C])n[c][c]C(=O)O[C];279.1083:[c]([c])c(c([c]n[c][c]c([c]O[C])O[C])C(=O)O[C])O[C];285.045:c12[c][c]c(c(c1n[c]c([c]C(=O)O[C])n2)C(=O)O[C])O[C] 386.111400916 CNP0200931 C19H18N2O7 107.0492:[C7H5O+H]+H+;108.0527:[C7H5O+2H]+H+;149.06:[C9H8O2]+H+;243.0332:[C12H8N2O4-H]+;261.0714:[C13H11NO5]+;279.1083:[C14H15NO5+H]+H+;285.045:[C14H9N2O5]+ UHFFFAOYSA WSUXJSZDSVZUQU 40.21296806468026 107.0492_555.0;108.0527_31.8;149.06_81.4;243.0332_14.8;261.0714_51.8;279.1083_16.7;285.045_21.5 7 43 978 978_CNP0200931 0.013622175210628399 0.0627727136477627 InChI=1S/C13H22O13/c14-1-3(16)5(17)7(19)6(18)4(2-15)25-13-10(22)8(20)9(21)11(26-13)12(23)24/h1,3-11,13,15-22H,2H2,(H,23,24) 1268.0;908.0 2 108.0527:[C]([C][O])([C]([O])[O])[O];334.0508:[C]([C]=O)[C]([C]([C]([C]O[C]1[C]([C]([C]([C](C(=O)[O])O1)[O])[O])[O])[O])[O])[O] 386.106040764 CNP0113532 C13H22O13 108.0527:[C3H5O4+2H]+H+;334.0508:[C12H16O11-2H]+ UHFFFAOYSA JVRZYFGBUOAMSS 23.932249058920284 108.0527_31.8;334.0508_51.8 2 43 978 978_CNP0113532 0.013126837069787558 0.0627727136477627 InChI=1S/C13H22O13/c14-1-3(16)5(18)10(6(19)4(17)2-15)25-13-9(22)7(20)8(21)11(26-13)12(23)24/h1,3-11,13,15-22H,2H2,(H,23,24) 1268.0;908.0 2 108.0527:[C]([C][O])([C]([O])[O])[O];334.0508:[C]([C]=O)[C]([C]([C]([C][O])[O])O[C]1[C]([C]([C]([C](C(=O)[O])O1)[O])[O])[O])[O] 386.106040764 CNP0357429 C13H22O13 108.0527:[C3H5O4+2H]+H+;334.0508:[C12H16O11-2H]+ UHFFFAOYSA CTACCNONTMAGGQ 23.932249058920284 108.0527_31.8;334.0508_51.8 2 43 978 978_CNP0357429 0.013116480274482516 1.0 InChI=1S/C26H42O2/c1-3-5-6-7-8-9-11-15-23(4-2)18-14-19-25(22-26(27)28)21-20-24-16-12-10-13-17-24/h9-13,16-17,23,25H,3-8,14-15,18-22H2,1-2H3,(H,27,28) 448.0;348.0;796.0;696.0;896.0;796.0;696.0;696.0;696.0;1772.0;1191.0;1203.0;360.0;460.0 2 79.0541:[c]1[c][c][c][c][c]1;91.0543:[c]1[c][c][c]c([c]1)[C];109.1015:[C]([C])[C][C][C][C]=[C][C];115.0867:[C]([C])[C]([C])[C]C(=O)[O];116.0706:[c]1[c][c][c]c([c]1)[C][C][C];116.0899:[C]([C])[C]([C])[C]C(=O)[O];119.0865:[c]1[c][c][c]c([c]1)[C][C][C];131.0866:[c]1[c][c][c]c([c]1)[C][C][C][C];133.0979:[c]1[c][c][c]c([c]1)[C][C][C][C];149.0606:[c]([c])c([c])[C][C][C][C]C(=O)[O];163.1127:[c]1[c][c][c]c([c]1)[C][C][C][C][C][O];351.3002:[C]([C])[C][C][C][C][C]=[C][C][C]([C][C])[C][C][C][C]([C][C]c1[c][c][c][c][c]1)[C][C];369.3125:[C]([C])[C][C][C][C][C]=[C][C][C]([C][C])[C][C][C][C]([C][C]c1[c][c][c][c][c]1)[C][C]=O;370.3125:[C]([C])[C][C][C][C][C]=[C][C][C]([C][C])[C][C][C][C]([C][C]c1[c][c][c][c][c]1)[C][C]=O 386.318480584 CNP0087873 C26H42O2 79.0541:[C6H5+H]+H+;91.0543:[C7H7]+;109.1015:[C8H14-H]+;115.0867:[C6H10O2]+H+;116.0706:[C9H10-2H]+;116.0899:[C6H10O2+H]+H+;119.0865:[C9H10]+H+;131.0866:[C10H11]+;133.0979:[C10H12]+H+;149.0606:[C9H11O2-2H]+;163.1127:[C11H13O+H]+H+;351.3002:[C26H40-H]+;369.3125:[C26H40O]+H+;370.3125:[C26H40O+H]+H+ UHFFFAOYSA APKIEHGOXFERQX 260.86665053340295 79.0541_43.0;91.0543_45.0;109.1015_55.9;115.0867_999.0;116.0706_169.8;116.0899_74.9;119.0865_55.9;131.0866_48.0;133.0979_82.9;149.0606_75.9;163.1127_149.9;351.3002_119.9;369.3125_269.7;370.3125_85.9 14 32 986 986_CNP0087873 1.0 0.9667674330981434 InChI=1S/C26H42O2/c1-16(2)6-7-17(3)20-8-9-21-19-15-24(28)23-14-18(27)10-12-26(23,5)22(19)11-13-25(20,21)4/h6-7,15-18,20-24,27-28H,8-14H2,1-5H3 1244.0;1256.0;1044.0;1492.0;796.0;1392.0;1392.0;1492.0;1244.0;1056.0;720.0;360.0;460.0 2 79.0541:[C]1[C][C][C]([C])[C]1;91.0543:[C]1[C][C][C][C][C]1[C];97.0749:[C]1[C][C]([C][C][C]1)[O];107.0492:[C]1=[C][C]([C][C]([C])[C]1)[O];109.1015:[C](=[C][C]([C])[C])[C]([C])[C];115.0867:[C][C][C]([C][C][C][O])[O];116.0899:[C][C][C]([C][C][C][O])[O];121.0645:[C]1=[C][C]([C][C]([C])[C]1[C])[O];133.0979:[C](=[C])[C]([C])[C]1[C][C][C][C]1[C];163.1127:[C]1[C][C][C][C]2[C]([C]=[C][C]C12[C])[O];351.3002:[C](=[C][C]([C])[C])[C]([C])[C]1[C][C][C]2C3=[C][C][C]4[C][C][C][C]C4([C])[C]3[C][C]C12[C];369.3125:[C](=[C][C]([C])[C])[C]([C])[C]1[C][C][C]2C3=[C][C]([C]4[C][C][C][C]C4([C])[C]3[C][C]C12[C])[O];370.3125:[C](=[C][C]([C])[C])[C]([C])[C]1[C][C][C]2C3=[C][C]([C]4[C][C][C][C]C4([C])[C]3[C][C]C12[C])[O] 386.318480584 CNP0320564 C26H42O2 79.0541:[C6H9-2H]+;91.0543:[C7H9-2H]+;97.0749:[C6H9O]+;107.0492:[C7H8O-H]+;109.1015:[C8H14-H]+;115.0867:[C6H11O2]+;116.0899:[C6H11O2]+H+;121.0645:[C8H10O-H]+;133.0979:[C10H15-2H]+;163.1127:[C11H14O]+H+;351.3002:[C26H38]+H+;369.3125:[C26H40O]+H+;370.3125:[C26H40O+H]+H+ UHFFFAOYSA RIWBQNHUVYKGFB 252.1973821170884 79.0541_43.0;91.0543_45.0;97.0749_54.9;107.0492_189.8;109.1015_55.9;115.0867_999.0;116.0899_74.9;121.0645_88.9;133.0979_82.9;163.1127_149.9;351.3002_119.9;369.3125_269.7;370.3125_85.9 13 32 986 986_CNP0320564 0.009311809495726592 0.952844212591928 InChI=1S/C26H42O2/c1-16(2)6-7-17(3)20-8-9-21-24-22(11-13-26(20,21)5)25(4)12-10-19(27)14-18(25)15-23(24)28/h6-7,15-17,19-24,27-28H,8-14H2,1-5H3 1244.0;1056.0;1520.0;1308.0;1244.0;796.0;1492.0;1492.0;1244.0;720.0;360.0;460.0 2 79.0541:[C]1[C][C][C]([C])[C]1;91.0543:[C]1[C][C][C][C][C]1[C];97.0749:[C]1[C][C]([C][C][C]1)[O];107.0492:[C]1[C][C]([C]C(=[C])[C]1)[O];109.1015:[C](=[C][C]([C])[C])[C]([C])[C];115.0867:[C]([C][C]([C])[O])=[C][C][O];121.0645:[C]1=[C][C]([C][C]C1([C])[C])[O];133.0979:[C](=[C])[C]([C])[C]1[C][C][C][C]1[C];163.1127:[C]1[C][C][C]C2=[C][C]([C][C]C12[C])[O];351.3002:[C](=[C][C]([C])[C])[C]([C])[C]1[C][C][C]2[C]3[C]([C][C]C12[C])C4([C])[C][C][C][C]C4=[C][C]3;369.3125:[C](=[C][C]([C])[C])[C]([C])[C]1[C][C][C]2[C]3[C]([C][C]C12[C])C4([C])[C][C][C][C]C4=[C][C]3[O];370.3125:[C](=[C][C]([C])[C])[C]([C])[C]1[C][C][C]2[C]3[C]([C][C]C12[C])C4([C])[C][C][C][C]C4=[C][C]3[O] 386.318480584 CNP0434724 C26H42O2 79.0541:[C6H9-2H]+;91.0543:[C7H9-2H]+;97.0749:[C6H8O]+H+;107.0492:[C7H9O-2H]+;109.1015:[C8H14-H]+;115.0867:[C6H9O2+H]+H+;121.0645:[C8H10O-H]+;133.0979:[C10H15-2H]+;163.1127:[C11H14O]+H+;351.3002:[C26H38]+H+;369.3125:[C26H40O]+H+;370.3125:[C26H40O+H]+H+ UHFFFAOYSA UUMXUXMTDMAOSO 248.565278218994 79.0541_43.0;91.0543_45.0;97.0749_54.9;107.0492_189.8;109.1015_55.9;115.0867_999.0;121.0645_88.9;133.0979_82.9;163.1127_149.9;351.3002_119.9;369.3125_269.7;370.3125_85.9 12 32 986 986_CNP0434724 0.00924035378909224 0.9491078176531156 InChI=1S/C26H42O2/c1-25(2)21-17-14-12-10-8-6-4-3-5-7-9-11-13-15-18-22-26(28)23-19-16-20-24-27/h4,6,18,22,25-28H,3,5,7-15,17,21,24H2,1-2H3 348.0;796.0;796.0;796.0;796.0;796.0;720.0;360.0;460.0;796.0 2 97.0749:[C]([C])[C][C]=[C][C][O];107.0492:[C]([C])[C]=[C][C](C#[C])[O];109.1015:[C](=[C])[C][C][C][C][C][C];121.0645:[C]([C])[C][C]=[C][C](C#[C])[O];147.0796:[C]([C])[C][C]=[C][C](C#CC#[C])[O];149.0606:[C]([C])=[C][C](C#CC#C[C][O])[O];163.1127:[C]([C])[C][C][C][C][C]=[C][C](C#[C])[O];351.3002:[C]([C][C][C][C][C][C][C][C]=[C][C]C#CC#C[C])=[C][C][C][C][C][C][C][C]([C])[C];369.3125:[C]([C][C][C][C][C][C][C][C]=[C][C](C#CC#C[C])[O])=[C][C][C][C][C][C][C][C]([C])[C];370.3125:[C]([C][C][C][C][C][C][C][C]=[C][C](C#CC#C[C])[O])=[C][C][C][C][C][C][C][C]([C])[C] 386.318480584 CNP0320397 C26H42O2 97.0749:[C6H10O-H]+;107.0492:[C7H8O-H]+;109.1015:[C8H14-H]+;121.0645:[C8H10O-H]+;147.0796:[C10H9O+H]+H+;149.0606:[C9H9O2]+;163.1127:[C11H16O-H]+;351.3002:[C26H38]+H+;369.3125:[C26H40O]+H+;370.3125:[C26H40O+H]+H+ UHFFFAOYSA ZNJDMICQSJOUOY 247.590577386236 97.0749_54.9;107.0492_189.8;109.1015_55.9;121.0645_88.9;147.0796_68.9;149.0606_75.9;163.1127_149.9;351.3002_119.9;369.3125_269.7;370.3125_85.9 10 32 986 986_CNP0320397 0.009227485757572184 0.9199669915395638 InChI=1S/C26H42O2/c1-25(2)21-17-14-12-10-8-6-4-3-5-7-9-11-13-15-18-22-26(28)23-19-16-20-24-27/h25-28H,3,5,7-15,17-18,21-22,24H2,1-2H3 796.0;796.0;696.0;796.0;696.0;796.0;720.0;360.0;460.0;696.0 2 79.0541:C(#[C])[C][C][C][C];97.0749:[C]([C])[C][C](C#[C])[O];107.0492:C(C#[C])#C[C]([C][C])[O];109.1015:C(#[C])[C][C][C][C][C][C];121.0645:[C]([C])[C][C](C#CC#[C])[O];147.0796:[C]([C])[C][C][C][C](C#CC#[C])[O];163.1127:[C]([C])[C][C][C][C][C](C#CC#[C])[O];351.3002:C([C][C][C][C][C][C][C][C][C][C]C#CC#C[C])#C[C][C][C][C][C][C][C]([C])[C];369.3125:C([C][C][C][C][C][C][C][C][C][C](C#CC#C[C])[O])#C[C][C][C][C][C][C][C]([C])[C];370.3125:C([C][C][C][C][C][C][C][C][C][C](C#CC#C[C])[O])#C[C][C][C][C][C][C][C]([C])[C] 386.318480584 CNP0218381 C26H42O2 79.0541:[C6H8-H]+;97.0749:[C6H8O]+H+;107.0492:[C7H5O+H]+H+;109.1015:[C8H12]+H+;121.0645:[C8H7O+H]+H+;147.0796:[C10H11O]+;163.1127:[C11H13O+H]+H+;351.3002:[C26H38]+H+;369.3125:[C26H40O]+H+;370.3125:[C26H40O+H]+H+ UHFFFAOYSA RAXHFMNIGMNARH 239.98870768421747 79.0541_43.0;97.0749_54.9;107.0492_189.8;109.1015_55.9;121.0645_88.9;147.0796_68.9;163.1127_149.9;351.3002_119.9;369.3125_269.7;370.3125_85.9 10 32 986 986_CNP0218381 0.009062440682663214 0.9006053486667641 InChI=1S/C26H42O2/c1-17(6-5-7-18(2)27)22-10-11-23-21-9-8-19-16-20(28)12-14-25(19,3)24(21)13-15-26(22,23)4/h8,17,20-24,28H,5-7,9-16H2,1-4H3 1244.0;1520.0;796.0;1244.0;1044.0;1156.0;1244.0;1244.0;1244.0;796.0;1203.0;360.0;460.0 2 79.0541:[C]1[C][C][C]([C])[C]1;91.0543:[C]1[C][C][C][C][C]1[C];97.0749:[C]([C][C]C([C])=O)[C];107.0492:[C]1[C][C]([C]C(=[C])[C]1)[O];109.1015:[C]1[C][C]([C][C])[C]([C])[C]1;119.0865:[C][C]=C1[C][C][C][C][C]1[C];121.0645:[C][C]=C1[C][C]([C][C][C]1)[O];133.0979:[C]1[C][C]C2([C])[C][C][C][C][C]12;147.0796:[C]1[C]=C2[C][C]([C][C][C]2[C][C]1)[O];163.1127:[C]1[C]=C2[C][C]([C][C]C2([C])[C][C]1)[O];351.3002:[C]([C][C][C][C])[C]([C])[C]1[C][C][C]2[C]3[C][C]=C4[C][C][C][C]C4([C])[C]3[C][C]C12[C];369.3125:[C]([C][C]C([C])=O)[C]([C])[C]1[C][C][C]2[C]3[C][C]=C4[C][C][C][C]C4([C])[C]3[C][C]C12[C];370.3125:[C]([C][C]C([C])=O)[C]([C])[C]1[C][C][C]2[C]3[C][C]=C4[C][C][C][C]C4([C])[C]3[C][C]C12[C] 386.318480584 CNP0383085 C26H42O2 79.0541:[C6H9-2H]+;91.0543:[C7H9-2H]+;97.0749:[C6H10O-H]+;107.0492:[C7H9O-2H]+;109.1015:[C8H13]+;119.0865:[C9H12-H]+;121.0645:[C8H11O-2H]+;133.0979:[C10H15-2H]+;147.0796:[C10H13O-2H]+;163.1127:[C11H16O-H]+;351.3002:[C26H40-H]+;369.3125:[C26H40O]+H+;370.3125:[C26H40O+H]+H+ UHFFFAOYSA NYJPQNDSCIEILZ 234.93790075916627 79.0541_43.0;91.0543_45.0;97.0749_54.9;107.0492_189.8;109.1015_55.9;119.0865_55.9;121.0645_88.9;133.0979_82.9;147.0796_68.9;163.1127_149.9;351.3002_119.9;369.3125_269.7;370.3125_85.9 13 32 986 986_CNP0383085 0.00898136255697538 0.8755285836709611 InChI=1S/C21H42N2O4/c1-3-22-16-21(27,15-20(25)26)14-10-8-6-4-5-7-9-11-18-12-13-19(24)17(2)23-18/h17-19,22-24,27H,3-16H2,1-2H3,(H,25,26) 1001.0;1158.0;1201.0;908.0;853.0;720.0;360.0;348.0;460.0 2 70.0649:[C]([C])[C][C][N];97.0749:[C]([C][C])[C]([C][C])[O];109.1015:[C]([C])[C][C][C][C][C][C];131.0866:[C]([C])[N][C][C]([C][C]=O)[O];133.0979:[C]([C])C([C]C(=O)[O])([C])[O];147.0796:[C]([C])[N][C][C]([C]C(=O)[O])[O];351.3002:[C]([C])[N][C]C([C][C][C][C][C][C][C][C][C][C]1[C][C][C][C]([C])[N]1)([C][C]=O)[O];369.3125:[C]([C])[N][C]C([C][C][C][C][C][C][C][C][C][C]1[C][C][C][C]([C])[N]1)([C]C(=O)[O])[O];370.3125:[C]([C])[N][C]C([C][C][C][C][C][C][C][C][C][C]1[C][C][C][C]([C])[N]1)([C]C(=O)[O])[O] 386.314457824 CNP0008623 C21H42N2O4 70.0649:[C4H8N]+;97.0749:[C6H11O-2H]+;109.1015:[C8H15-2H]+;131.0866:[C6H10NO2+2H]+H+;133.0979:[C6H10O3+2H]+H+;147.0796:[C6H12NO3]+H+;351.3002:[C21H38N2O2]+H+;369.3125:[C21H40N2O3]+H+;370.3125:[C21H40N2O3+H]+H+ UHFFFAOYSA BBHSCULAZJXZJF 228.39620906849785 70.0649_169.8;97.0749_54.9;109.1015_55.9;131.0866_48.0;133.0979_82.9;147.0796_68.9;351.3002_119.9;369.3125_269.7;370.3125_85.9 9 32 986 986_CNP0008623 0.008853767272835513 0.8720320490152331 InChI=1S/C26H42O2/c1-17(10-15-27)18-8-11-24(5)20-7-6-19-22(2,3)21(28)9-12-25(19)16-26(20,25)14-13-23(18,24)4/h17-20,27H,6-16H2,1-5H3 1492.0;1392.0;796.0;1492.0;1044.0;1492.0;1492.0;1492.0;1303.0;360.0;460.0;1492.0 2 79.0541:[C]([C])[C]1[C][C]1[C];97.0749:[C][C]C([C]([C])[C])=O;107.0492:[C]([C][C]=O)[C]1[C][C]1[C];109.1015:[C]1[C][C]C([C])([C])[C]1[C];119.0865:[C]1[C][C]C2([C][C])[C][C]2[C]1;121.0645:[C]([C][C]=O)[C]1[C][C]1[C][C];133.0979:[C]1[C][C]C2([C])[C]C2([C][C])[C]1;147.0796:[C]1[C][C]C2([C][C][C]=O)[C][C]2[C]1;163.1127:[C]1[C]C(C([C])([C])[C]([C])C12[C][C]2)=O;351.3002:[C]1[C][C]2C([C])([C])[C][C][C]C32[C]C43[C][C]C5([C])[C]([C][C]C5([C])[C]14)[C]([C])[C][C];369.3125:[C]1[C][C]2C([C])([C])C([C][C]C32[C]C43[C][C]C5([C])[C]([C][C]C5([C])[C]14)[C]([C])[C][C])=O;370.3125:[C]1[C][C]2C([C])([C])C([C][C]C32[C]C43[C][C]C5([C])[C]([C][C]C5([C])[C]14)[C]([C])[C][C])=O 386.318480584 CNP0193557 C26H42O2 79.0541:[C6H8-H]+;97.0749:[C6H10O-H]+;107.0492:[C7H8O-H]+;109.1015:[C8H13]+;119.0865:[C9H12-H]+;121.0645:[C8H10O-H]+;133.0979:[C10H14-H]+;147.0796:[C10H12O-H]+;163.1127:[C11H15O]+;351.3002:[C26H41-2H]+;369.3125:[C26H40O]+H+;370.3125:[C26H40O+H]+H+ UHFFFAOYSA VZELZBPBFSGJNS 227.4840797843841 79.0541_43.0;97.0749_54.9;107.0492_189.8;109.1015_55.9;119.0865_55.9;121.0645_88.9;133.0979_82.9;147.0796_68.9;163.1127_149.9;351.3002_119.9;369.3125_269.7;370.3125_85.9 12 32 986 986_CNP0193557 0.008813662951900236 0.8700001358076576 InChI=1S/C26H42O2/c1-18-15-26(13-10-19(16-26)7-6-14-27)23-25(3,28-23)12-11-22-21(18)17-24(22,2)20-8-4-5-9-20/h19-23,27H,1,4-17H2,2-3H3 1244.0;1044.0;1244.0;1392.0;1492.0;796.0;1244.0;1244.0;1244.0;1280.0;360.0;460.0 2 79.0541:[C]1[C][C]([C])[C][C]1;91.0543:[C](=[C])[C]1[C][C]([C])[C]1;97.0749:[C]([C][C])C1([C])[C]O1;107.0492:[C](=[C])[C][C][C]1[C]([C])O1;109.1015:[C]1[C][C][C]([C]1)[C]([C])[C];119.0865:[C]1[C][C]([C])[C][C]1[C][C]=[C];121.0645:[C]1[C][C][C][C]1[C]2[C]([C])O2;133.0979:[C]([C])[C]1[C][C][C]([C][C]=[C])[C]1;163.1127:[C]1[C][C][C]C1([C][C]=[C])[C]2[C]([C])O2;351.3002:[C]1[C][C][C]([C]1)C2([C])[C][C]3C(=[C])[C]C4([C][C][C]([C][C][C])[C]4)[C][C]([C])[C][C][C]32;369.3125:[C]1[C][C][C]([C]1)C2([C])[C][C]3C(=[C])[C]C4([C][C][C]([C][C][C])[C]4)[C]5C([C])([C][C][C]32)O5;370.3125:[C]1[C][C][C]([C]1)C2([C])[C][C]3C(=[C])[C]C4([C][C][C]([C][C][C])[C]4)[C]5C([C])([C][C][C]32)O5 386.318480584 CNP0325278 C26H42O2 79.0541:[C6H9-2H]+;91.0543:[C7H9-2H]+;97.0749:[C6H9O]+;107.0492:[C7H8O-H]+;109.1015:[C8H14-H]+;119.0865:[C9H13-2H]+;121.0645:[C8H11O-2H]+;133.0979:[C10H15-2H]+;163.1127:[C11H15O]+;351.3002:[C26H41-2H]+;369.3125:[C26H40O]+H+;370.3125:[C26H40O+H]+H+ UHFFFAOYSA GIVMAFRVDUFMPC 226.9540213917493 79.0541_43.0;91.0543_45.0;97.0749_54.9;107.0492_189.8;109.1015_55.9;119.0865_55.9;121.0645_88.9;133.0979_82.9;163.1127_149.9;351.3002_119.9;369.3125_269.7;370.3125_85.9 12 32 986 986_CNP0325278 0.008818091177215135 0.8644821591937126 InChI=1S/C26H42O2/c1-18-14-26(12-11-25(17-26)10-7-19(15-25)6-5-13-27)22-24(4,28-22)9-8-21-20(18)16-23(21,2)3/h19-22,27H,1,5-17H2,2-4H3 1244.0;1392.0;1244.0;1392.0;1492.0;696.0;1244.0;1492.0;1244.0;1280.0;360.0;460.0 2 79.0541:[C]1[C][C]([C])[C][C]1;91.0543:[C](=[C])[C]1[C][C]([C])[C]1;97.0749:C1([C])([C])[C]([C][C])O1;107.0492:[C](=[C])[C][C][C]1[C]([C])O1;109.1015:[C](=[C])[C]1[C]C([C])([C])[C]1;119.0865:[C]1[C][C][C]C12[C][C][C][C]2;121.0645:[C](=[C])[C][C][C]1C([C])([C])O1;133.0979:[C]1[C][C]([C])[C]C12[C][C][C][C]2;163.1127:[C]1[C][C][C]C(=[C])[C][C][C]2C1([C])O2;351.3002:[C]([C][C])[C]1[C][C]C2([C][C]C3([C]C(=[C])[C]4[C]C([C])([C])[C]4[C][C][C]([C])[C]3)[C]2)[C]1;369.3125:[C]([C][C])[C]1[C][C]C2([C][C]C3([C]C(=[C])[C]4[C]C([C])([C])[C]4[C][C]C5([C])[C]3O5)[C]2)[C]1;370.3125:[C]([C][C])[C]1[C][C]C2([C][C]C3([C]C(=[C])[C]4[C]C([C])([C])[C]4[C][C]C5([C])[C]3O5)[C]2)[C]1 386.318480584 CNP0121774 C26H42O2 79.0541:[C6H9-2H]+;91.0543:[C7H9-2H]+;97.0749:[C6H8O]+H+;107.0492:[C7H8O-H]+;109.1015:[C8H12]+H+;119.0865:[C9H13-2H]+;121.0645:[C8H10O-H]+;133.0979:[C10H15-2H]+;163.1127:[C11H14O]+H+;351.3002:[C26H41-2H]+;369.3125:[C26H40O]+H+;370.3125:[C26H40O+H]+H+ UHFFFAOYSA YLTJBEGVSKACSO 225.51456531474784 79.0541_43.0;91.0543_45.0;97.0749_54.9;107.0492_189.8;109.1015_55.9;119.0865_55.9;121.0645_88.9;133.0979_82.9;163.1127_149.9;351.3002_119.9;369.3125_269.7;370.3125_85.9 12 32 986 986_CNP0121774 0.008790094710675942 0.8190414654523079 InChI=1S/C26H42O2/c1-17(6-5-15-27)18-7-8-19-20-9-10-21-23(2,3)22(28)11-12-26(21)16-25(20,26)14-13-24(18,19)4/h15,17-22,28H,5-14,16H2,1-4H3 1244.0;1244.0;796.0;1044.0;1492.0;1203.0;360.0;460.0 2 79.0541:[C]1[C][C][C]([C])[C]1;97.0749:[C]([C][C]=O)[C]([C])[C];109.1015:[C]1[C][C]([C][C])[C]([C])[C]1;133.0979:[C]1[C][C]C2([C])[C]C2([C][C])[C]1;163.1127:[C]([C][C]=O)[C][C]1[C][C][C]C1([C])[C];351.3002:[C]([C][C])[C]([C])[C]1[C][C][C]2[C]3[C][C][C]4C([C])([C])[C][C][C]C54[C]C35[C][C]C12[C];369.3125:[C]([C][C]=O)[C]([C])[C]1[C][C][C]2[C]3[C][C][C]4C([C])([C])[C][C][C]C54[C]C35[C][C]C12[C];370.3125:[C]([C][C]=O)[C]([C])[C]1[C][C][C]2[C]3[C][C][C]4C([C])([C])[C][C][C]C54[C]C35[C][C]C12[C] 386.318480584 CNP0236106 C26H42O2 79.0541:[C6H9-2H]+;97.0749:[C6H10O-H]+;109.1015:[C8H13]+;133.0979:[C10H14-H]+;163.1127:[C11H17O-2H]+;351.3002:[C26H40-H]+;369.3125:[C26H40O]+H+;370.3125:[C26H40O+H]+H+ UHFFFAOYSA LPMFTVSSVYMEIF 213.66060374051344 79.0541_43.0;97.0749_54.9;109.1015_55.9;133.0979_82.9;163.1127_149.9;351.3002_119.9;369.3125_269.7;370.3125_85.9 8 32 986 986_CNP0236106 0.008544806444675904 0.6510322069313308 InChI=1S/C26H42O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26(27)28-4-2/h5-6,8-9,11-12,14-15,17-18H,3-4,7,10,13,16,19-25H2,1-2H3 796.0;1160.0;808.0;348.0;348.0;348.0;796.0;1160.0;796.0;843.0;743.0 2 79.0541:[C]([C])=[C][C][C]=[C];91.0543:[C](=[C])[C][C]=[C][C][C];97.0749:[C]([C])[C][C][C][C]=O;109.1015:[C]([C])[C]=[C][C][C]=[C][C];115.0867:[C]([C])OC([C][C][C])=O;116.0899:[C]([C])OC([C][C][C])=O;119.0865:[C]([C])=[C][C][C]=[C][C][C]=[C];131.0866:[C](=[C])[C][C]=[C][C][C]=[C][C][C];133.0979:[C]([C])=[C][C][C]=[C][C][C]=[C][C];369.3125:[C]([C])[C]=[C][C][C]=[C][C][C]=[C][C][C]=[C][C][C]=[C][C][C][C][C][C][C][C][C]O[C][C];370.3125:[C]([C])[C]=[C][C][C]=[C][C][C]=[C][C][C]=[C][C][C]=[C][C][C][C][C][C][C][C][C]O[C][C] 386.318480584 CNP0435973 C26H42O2 79.0541:[C6H8-H]+;91.0543:[C7H9-2H]+;97.0749:[C6H10O-H]+;109.1015:[C8H13]+;115.0867:[C6H11O2]+;116.0899:[C6H11O2]+H+;119.0865:[C9H12-H]+;131.0866:[C10H13-2H]+;133.0979:[C10H14-H]+;369.3125:[C26H42O-H]+;370.3125:[C26H42O]+ UHFFFAOYSA XXKSDIYLKSLWPK 169.83259121154555 79.0541_43.0;91.0543_45.0;97.0749_54.9;109.1015_55.9;115.0867_999.0;116.0899_74.9;119.0865_55.9;131.0866_48.0;133.0979_82.9;369.3125_269.7;370.3125_85.9 11 32 986 986_CNP0435973 0.007726929158995192 0.6333773059240024 InChI=1S/C26H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-25(27)23-26(28)24-20-17-16-18-21-24/h16-18,20-21H,2-15,19,22-23H2,1H3 448.0;448.0;1191.0;796.0;448.0;896.0;448.0;843.0;743.0;1191.0 2 79.0541:[c]1[c][c][c][c][c]1;91.0543:[c]1[c][c][c]c([c]1)[C];97.0749:[C]([C])[C][C][C][C]=O;107.0492:[c]1[c][c][c]c([c]1)[C]=O;115.0867:[C]([C])[C]C([C][C]=O)=O;121.0645:[c]1[c][c][c]c([c]1)C([C])=O;147.0796:[c]1[c][c][c]c([c]1)C([C][C][C])=O;149.0606:[c]1[c][c][c]c([c]1)C([C][C]=O)=O;369.3125:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]C(c1[c][c][c][c][c]1)=O;370.3125:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]C(c1[c][c][c][c][c]1)=O 386.318480584 CNP0003157 C26H42O2 79.0541:[C6H5+H]+H+;91.0543:[C7H5+H]+H+;97.0749:[C6H10O-H]+;107.0492:[C7H5O+H]+H+;115.0867:[C6H8O2+2H]+H+;121.0645:[C8H7O+H]+H+;147.0796:[C10H9O+H]+H+;149.0606:[C9H7O2+H]+H+;369.3125:[C26H42O-H]+;370.3125:[C26H42O]+ UHFFFAOYSA LRQGFQDEQPZDQC 165.227016320265 79.0541_43.0;91.0543_45.0;97.0749_54.9;107.0492_189.8;115.0867_999.0;121.0645_88.9;147.0796_68.9;149.0606_75.9;369.3125_269.7;370.3125_85.9 10 32 986 986_CNP0003157 0.007729052996959304 0.6204176289423997 InChI=1S/C26H42O2/c1-20(2)11-10-14-21(3)12-8-9-13-22(4)15-17-24-23(5)16-18-25(28-19-27)26(24,6)7/h11-13,19,24-25H,5,8-10,14-18H2,1-4,6-7H3 1160.0;1291.0;1256.0;696.0;696.0;796.0;908.0;908.0;843.0;743.0 2 79.0541:[C][C][C]C([C])=[C];97.0749:[C]([C])[C]([C]([C])[C])[O];109.1015:[C]([C][C]C([C])=[C])=[C][C];115.0867:[C]([C])([C]([C])[C])O[C]=O;116.0899:[C]([C])([C]([C])[C])O[C]=O;119.0865:[C]1[C]C(=[C])[C]C([C])([C])[C]1;133.0979:[C]1[C]C(=[C])[C]([C])C([C])([C])[C]1;163.1127:[C]1[C]C(=[C])[C]([C])C([C])([C])[C]1O[C];369.3125:[C]([C][C]=C([C])[C][C][C]=C([C])[C])[C]=C([C])[C][C][C]1C(=[C])[C][C][C](C1([C])[C])O[C];370.3125:[C]([C][C]=C([C])[C][C][C]=C([C])[C])[C]=C([C])[C][C][C]1C(=[C])[C][C][C](C1([C])[C])O[C] 386.318480584 CNP0075076 C26H42O2 79.0541:[C6H9-2H]+;97.0749:[C6H11O-2H]+;109.1015:[C8H12]+H+;115.0867:[C6H10O2]+H+;116.0899:[C6H10O2+H]+H+;119.0865:[C9H13-2H]+;133.0979:[C10H15-2H]+;163.1127:[C11H17O-2H]+;369.3125:[C26H42O-H]+;370.3125:[C26H42O]+ UHFFFAOYSA BVBDSKMFBNDVTM 161.84626879407944 79.0541_43.0;97.0749_54.9;109.1015_55.9;115.0867_999.0;116.0899_74.9;119.0865_55.9;133.0979_82.9;163.1127_149.9;369.3125_269.7;370.3125_85.9 10 32 986 986_CNP0075076 0.007566352556238525 1.0 InChI=1S/C28H26O9/c1-13(2)14-4-6-15(7-5-14)17(11-22(33)36-3)23-20(31)12-21(32)24-25(34)26(35)27(37-28(23)24)16-8-9-18(29)19(30)10-16/h4-10,12-13,17,29-32,35H,11H2,1-3H3 1324.0;1672.0;1572.0;2548.0;1056.0;1772.0;1408.0;2648.0;1320.0;1168.0;708.0;1256.0;1156.0;808.0;1156.0;1168.0;1224.0;1324.0;1056.0;1772.0;908.0;808.0;708.0;1784.0;1684.0;1584.0;908.0;1224.0;1324.0;920.0;820.0 2 57.0705:[C]([C])([C])[c];149.0599:[c]([c])c([c][c])[C][C]C(=O)O[C];150.0624:[c]([c])c([c][c])[C][C]C(=O)O[C];167.067:c([c])([c])[C]([C]C(=O)O[C])[c][c][O];210.0423:[C]([C]C(=O)O[C])c1c([c]c([c]c1o)[O])[O];242.1063:[c]1[c]c([c][c]c1[C]([C]C(=O)O[C])[c]c([c])[O])[C][C];243.0335:[c]1[c]c([c]c(c1[O])[O])-[c]oc2[c]c([c]c([c]2)[O])[O];261.0114:[c]([c]c([c][O])[O])-c1c(c(c(c([c][c][O])[O])[c]o1)=O)[O];267.0384:[C]([C]C(=O)O[C])c1c([c]c(c(c([c][O])=O)c1o)[O])[O];279.0911:[c]1[c]c([c][c]c1[C]([C][C]=O)c2c([c]c([c][c]2)[O])[O])[C]([C])[C];283.0177:[c]1[c]c([c]c([c]1)[O])-c2c(c(c3c([c]c([c]c3o2)[O])[O])=O)[O];283.0704:[c]1[c][c][c][c]c1[C]([C]C(=O)O[C])c2c([c]c([c]c2o)[O])[O];284.0688:[c]1[c][c][c][c]c1[C]([C]C(=O)O[C])c2c([c]c([c]c2o)[O])[O];285.0482:[c]1[c]c([c]c([c]1)[O])-c2c(c(c3c([c]c([c]c3o2)[O])[O])=O)[O];285.1169:[c]1[c]c([c][c]c1[C]c2c([c]c(c(c=O)c2o)[O])[O])[C]([C])[C];287.0426:[c]1[c]c([c]c(c1[O])[O])-[c]c(c(c2c([c]c([c][c]2)[O])[O])=O)[O];288.1281:[c]1[c]c([c][c]c1[C]([C]C(=O)O[C])[c]c([c][c][O])[O])[C]([C])[C];291.0394:[c]1[c]c([c]c(c1[O])[O])-c2c(c(c(c([c][c][O])[O])[c]o2)=O)[O];297.1006:[c]1[c]c([c][c]c1[C]([C]C(=O)O[C])c2c([c]c([c][c]2)[O])[O])[C][C];337.0236:[c]1[c]c([c]c(c1[O])[O])-c2c(c(c3c([c]c(c([C][c][c])c3o2)[O])[O])=O)[O];353.0368:[c]1[c]c([c]c(c1[O])[O])-c2c(c(c3c([c]c(c([C][C][C]=O)c3o2)[O])[O])=O)[O];354.0386:[c]1[c]c([c]c(c1[O])[O])-c2c(c(c3c([c]c(c([C][C][C]=O)c3o2)[O])[O])=O)[O];355.033:[c]1[c]c([c]c(c1[O])[O])-c2c(c(c3c([c]c(c([C][C][C]=O)c3o2)[O])[O])=O)[O];395.0455:[c]1[c]c([c]c(c1[O])[O])-c2c(c(c3c([c]c(c([C]([C]C(=O)[O])[c][c])c3o2)[O])[O])=O)[O];396.0503:[c]1[c]c([c]c(c1[O])[O])-c2c(c(c3c([c]c(c([C]([C]C(=O)[O])[c][c])c3o2)[O])[O])=O)[O];397.0461:[c]1[c]c([c]c(c1[O])[O])-c2c(c(c3c([c]c(c([C]([C]C(=O)[O])[c][c])c3o2)[O])[O])=O)[O];451.1093:[c]1[c][c][c][c]c1[C]([C]C(=O)[O])c2c([c]c(c3c(c(c(-c4[c][c]c(c([c]4)[O])[O])oc23)[O])=O)[O])[O];452.1132:[c]([c])c([c][c])[C]([C]C(=O)O[C])c1c([c]c(c2c(c(c(-c3[c][c]c(c([c]3)[O])[O])oc12)[O])=O)[O])[O];453.1067:[c]([c])c([c][c])[C]([C]C(=O)O[C])c1c([c]c(c2c(c(c(-c3[c][c]c(c([c]3)[O])[O])oc12)[O])=O)[O])[O];454.1088:[c]1[c]c([c][c]c1[C]([C][C]=O)c2c([c]c(c3c(c(c(-c4[c][c][c]c([c]4)[O])oc23)[O])=O)[O])[O])[C]([C])[C];455.1073:[c]1[c]c([c][c]c1[C]([C][C]=O)c2c([c]c(c3c(c(c(-c4[c][c][c]c([c]4)[O])oc23)[O])=O)[O])[O])[C]([C])[C] 506.1576824119999 CNP0402789 C28H26O9 57.0705:[C4H7+H]+H+;149.0599:[C9H10O2-H]+;150.0624:[C9H10O2]+;167.067:[C9H9O3+H]+H+;210.0423:[C10H9O5]+H+;242.1063:[C15H16O3-2H]+;243.0335:[C13H8O5-H]+;261.0114:[C12H7O7-2H]+;267.0384:[C12H10O7]+H+;279.0911:[C18H16O3-H]+;283.0177:[C15H7O6]+;283.0704:[C16H13O5-2H]+;284.0688:[C16H13O5-H]+;285.0482:[C15H7O6+H]+H+;285.1169:[C17H15O4+H]+H+;287.0426:[C15H9O6+H]+H+;288.1281:[C17H20O4]+;291.0394:[C14H9O7+H]+H+;297.1006:[C18H17O4]+;337.0236:[C18H11O7-2H]+;353.0368:[C18H11O8-2H]+;354.0386:[C18H11O8-H]+;355.033:[C18H11O8]+;395.0455:[C20H13O9-2H]+;396.0503:[C20H13O9-H]+;397.0461:[C20H13O9]+;451.1093:[C24H16O9+2H]+H+;452.1132:[C24H19O9]+H+;453.1067:[C24H19O9+H]+H+;454.1088:[C27H20O7-2H]+;455.1073:[C27H20O7-H]+ UHFFFAOYSA IFYRJQZTJFYPFS 320.5996907284115 57.0705_64.9;149.0599_92.4;150.0624_13.2;167.067_13.0;210.0423_11.0;242.1063_17.5;243.0335_15.7;261.0114_10.0;267.0384_14.0;279.0911_17.7;283.0177_12.0;283.0704_25.0;284.0688_14.7;285.0482_30.0;285.1169_11.7;287.0426_25.0;288.1281_10.0;291.0394_10.0;297.1006_19.2;337.0236_25.0;353.0368_99.9;354.0386_23.5;355.033_64.9;395.0455_117.4;396.0503_13.0;397.0461_24.2;451.1093_299.7;452.1132_67.4;453.1067_147.4;454.1088_37.5;455.1073_15.7 31 52 671 671_CNP0402789 1.0 0.7444361413284283 InChI=1S/C28H26O9/c1-28(6-5-14-3-2-4-16(29)7-14)24(33)11-19-21(37-28)13-22-25(27(19)35)20(32)12-23(36-22)26(34)15-8-17(30)10-18(31)9-15/h2-4,7-10,12-13,24,26,29-31,33-35H,5-6,11H2,1H3 1156.0;348.0;348.0;348.0;808.0;708.0;1056.0;1056.0;1068.0;1168.0;1268.0;1932.0;1572.0;808.0;1784.0;1684.0;1584.0;2132.0;2032.0;1932.0;896.0;2132.0;1268.0;1551.0;1932.0;1156.0;1672.0;2132.0;808.0;1268.0;1672.0;1572.0;1572.0;1256.0 2 57.0705:[C]([C])[C][C];107.0492:[c]1[c][c]c([c]c1[C])[O];108.0524:[c]1[c][c]c([c]c1[C])[O];121.0648:[c]1[c][c]c([c]c1[C][C])[O];147.0806:[c]1[c][c]c([c]c1[C][C][C][C])[O];148.0826:[c]1[c][c]c([c]c1[C][C][C][C])[O];149.0599:[c]1[c][c]c([c]c1[C][C][C][O])[O];150.0624:[c]1[c][c]c([c]c1[C][C][C][O])[O];161.0962:[c]1[c][c][c][c]c1[C][C][C]([C])[C][O];162.1002:[c]1[c][c][c][c]c1[C][C][C]([C])[C][O];163.1117:[c]1[c][c][c][c]c1[C][C][C]([C])[C][O];164.1145:[c]([c][c])c([C][C][C]([C])[C]([C])[O])[c];167.067:c1([C][C](C([C])([C])Oc1[c])[O])[c][O];210.0423:c1([c]c([c]c([c]1)[O])[O])[C](c([c]c=O)o)[O];225.0237:c1([c][c][c]c([c]1)[O])[C](c2[c]c([c]c([c])o2)=O)[O];242.1063:[c]1[c][c][c][c]c1[C][C]C2([C])[C]([C]c([c]O2)[c][O])[O];243.0335:c1([c][c][c]c([c]1)[O])[C](c2[c]c(c([c]o2)[c][O])=O)[O];267.0384:c([c])([c]c([c])[O])[C](c1[c]c(c2c([c][c][c]c2[O])o1)=O)[O];268.0246:c([c])([c]c([c])[O])[C](c1[c]c(c2c([c][c][c]c2[O])o1)=O)[O];269.0328:c([c])([c]c([c])[O])[C](c1[c]c(c2c([c][c][c]c2[O])o1)=O)[O];279.0911:c12[C][C]([C]([C])Oc2[c]c3c(c([c]c([C][O])o3)=O)c1[O])[O];283.0177:[c]([c]c([c][c][O])[O])[C](c1[c]c(c2c([c][c][c]c2[O])o1)=O)[O];283.0704:c1([c][c][c]c([c]1)[O])[C](c2[c]c(c3c([c][c][c]c3[O])o2)=O)[O];284.0688:c1([c]c([c]c([c]1)[O])[O])[C](c2[c][c]c3c([c][c][c]c3[O])o2)[O];285.0482:[c]([c]c([c][c][O])[O])[C](c1[c]c(c2c([c][c][c]c2[O])o1)=O)[O];285.1169:[c]1[c][c]c([c]c1[C][C][C]2[C]([C]c3c([c][c][c]c3[O])O2)[O])[O];287.0426:c12[C][C]([C]([C])Oc2[c]c3c(c([c]c([C]([c])[O])o3)=O)c1[O])[O];288.1281:[C]([C]c([c])[c]c([c])[O])C1([C])[C]([C]c2c([c][c][c]c2[O])O1)[O];297.1006:[c]1[c][c]c([c]c1[C][C]C2([C])[C]([C]c3c([c][c][c]c3[O])O2)[O])[O];337.0236:c1([c][c][c]c([c]1)[O])[C](c2[c]c(c3c([c]c(c([C][C][O])c3[O])[O])o2)=O)[O];451.1093:[C]([C][c][c][c][O])[C]1[C]([C]c2c([c]c3c(c([c]c([C](c4[c]c([c]c([c]4)[O])[O])[O])o3)=O)c2[O])O1)[O];452.1132:[C]([C][c][c][c][O])[C]1[C]([C]c2c([c]c3c(c([c]c([C](c4[c]c([c]c([c]4)[O])[O])[O])o3)=O)c2[O])O1)[O];453.1067:[C]([C][c][c][c][O])[C]1[C]([C]c2c([c]c3c(c([c]c([C](c4[c]c([c]c([c]4)[O])[O])[O])o3)=O)c2[O])O1)[O];455.1073:[c]1[c][c][c][c]c1[C][C][C]([C])Oc2[c]c3c(c([c]c([C](c4[c]c([c]c([c]4)[O])[O])[O])o3)=O)c(c2[C])[O] 506.1576824119999 CNP0045283 C28H26O9 57.0705:[C4H7+H]+H+;107.0492:[C7H7O]+;108.0524:[C7H7O]+H+;121.0648:[C8H9O]+;147.0806:[C10H12O-H]+;148.0826:[C10H12O]+;149.0599:[C9H9O2]+;150.0624:[C9H9O2]+H+;161.0962:[C11H12O]+H+;162.1002:[C11H12O+H]+H+;163.1117:[C11H12O+2H]+H+;164.1145:[C11H15O]+H+;167.067:[C9H11O3]+;210.0423:[C10H8O5+H]+H+;225.0237:[C13H7O4-2H]+;242.1063:[C15H15O3-H]+;243.0335:[C13H7O5]+;267.0384:[C15H9O5-2H]+;268.0246:[C15H9O5-H]+;269.0328:[C15H9O5]+;279.0911:[C14H12O6+2H]+H+;283.0177:[C15H9O6-2H]+;283.0704:[C16H8O5+2H]+H+;284.0688:[C16H10O5+H]+H+;285.0482:[C15H9O6]+;285.1169:[C17H15O4+H]+H+;287.0426:[C15H12O6-H]+;288.1281:[C17H17O4+2H]+H+;297.1006:[C18H18O4-H]+;337.0236:[C18H11O7-2H]+;451.1093:[C24H20O9-H]+;452.1132:[C24H20O9]+;453.1067:[C24H20O9]+H+;455.1073:[C27H21O7-2H]+ UHFFFAOYSA ZTIDCWZOKHQRMT 238.6659966769461 57.0705_64.9;107.0492_549.5;108.0524_45.0;121.0648_37.5;147.0806_179.8;148.0826_11.0;149.0599_92.4;150.0624_13.2;161.0962_52.4;162.1002_12.2;163.1117_999.0;164.1145_89.9;167.067_13.0;210.0423_11.0;225.0237_24.7;242.1063_17.5;243.0335_15.7;267.0384_14.0;268.0246_16.0;269.0328_14.7;279.0911_17.7;283.0177_12.0;283.0704_25.0;284.0688_14.7;285.0482_30.0;285.1169_11.7;287.0426_25.0;288.1281_10.0;297.1006_19.2;337.0236_25.0;451.1093_299.7;452.1132_67.4;453.1067_147.4;455.1073_15.7 34 52 671 671_CNP0045283 0.006813416622504139 0.6692717454307463 InChI=1S/C28H26O9/c1-12-7-18(16-5-3-14(30)9-20(16)32)25(27(36)17-6-4-15(31)10-21(17)33)19(8-12)26-23(35)11-22(34)24(13(2)29)28(26)37/h3-6,8-11,18-19,25,30-35,37H,7H2,1-2H3 1572.0;1508.0;1044.0;1256.0;1772.0;1920.0;1256.0;1420.0;1420.0;1520.0;1044.0;1044.0;1256.0;1639.0;796.0;696.0;696.0;1572.0;2548.0;1244.0;1144.0;1244.0 2 57.0705:[C]([C])[C][C];107.0492:[c]1[c][c][c]c(c1[C])[O];108.0524:C([C])([C])=[C][C][c][c][O];121.0648:[c]1[c][c][c]c(c1[C][C])[O];147.0806:[c]1[c][c][c]c(c1[C][C][C][C])[O];148.0826:[c]1[c][c][c]c(c1[C][C][C][C])[O];149.0599:[c]1[c]c([c]c(c1[C]([C])[C])[O])[O];150.0624:[c]1[c]c([c]c(c1[C]([C])[C])[O])[O];161.0962:[c]1[c][c][c]c(c1[C][C]C([C])=[C])[O];167.067:[C]([C])c1c([c]c(c([C])c1[O])[O])[O];242.1063:[c]1[c]c([c]c(c1C([C]2[C][C]C([C])=[C][C]2[c])=O)[O])[O];279.0911:[c]([c])[c][C]1[C]C([C])=[C][C]([C]1C(c2[c][c]c([c]c2[O])[O])=O)[c];283.0704:[c]1[c]c([c]c(c1[C][C]([C])C(c2[c][c]c([c]c2[O])[O])=O)[O])[O];284.0688:[c]1[c]c([c]c(c1[C][C]([C])C(c2[c][c]c([c]c2[O])[O])=O)[O])[O];285.0482:[c]1[c]c([c]c(c1C([C][C]c2c([c]c([c]c2[O])[O])[O])=O)[O])[O];285.1169:[c]1[c]c([c]c(c1C([C]2[C][C]C([C])=[C][C]2[c]c([c])[O])=O)[O])[O];287.0426:[c]1[c]c([c]c(c1C([C][C]c2c([c]c([c]c2[O])[O])[O])=O)[O])[O];288.1281:C=1([C])[C][C]([c][c])[C][C]([C]1)c2c([c]c(c(C([C])=O)c2[O])[O])[O];297.1006:[c]1[c][c][c]c(c1[C]([C][C][C])[C]C(c2[c][c]c([c]c2[O])[O])=O)[O];451.1093:[c]1[c]c([c]c(c1[C][C]([C]c2c([c]c(c(C([C])=O)c2[O])[O])[O])C(c3[c][c]c([c]c3[O])[O])=O)[O])[O];452.1132:[c]1[c]c([c]c(c1[C][C]([C]c2c([c]c(c(C([C])=O)c2[O])[O])[O])C(c3[c][c]c([c]c3[O])[O])=O)[O])[O];453.1067:[c]1[c]c([c]c(c1[C][C]([C]c2c([c]c(c(C([C])=O)c2[O])[O])[O])C(c3[c][c]c([c]c3[O])[O])=O)[O])[O] 506.1576824119999 CNP0224175 C28H26O9 57.0705:[C4H6+2H]+H+;107.0492:[C7H4O+2H]+H+;108.0524:[C7H8O]+;121.0648:[C8H6O+2H]+H+;147.0806:[C10H9O+H]+H+;148.0826:[C10H9O+2H]+H+;149.0599:[C9H9O2]+;150.0624:[C9H9O2]+H+;161.0962:[C11H10O+2H]+H+;167.067:[C9H8O3+2H]+H+;242.1063:[C15H14O3]+;279.0911:[C18H16O3-H]+;283.0704:[C16H13O5-2H]+;284.0688:[C16H13O5-H]+;285.0482:[C15H11O6-2H]+;285.1169:[C17H16O4]+H+;287.0426:[C15H11O6]+;288.1281:[C17H17O4+2H]+H+;297.1006:[C18H15O4+H]+H+;451.1093:[C24H20O9-H]+;452.1132:[C24H20O9]+;453.1067:[C24H20O9]+H+ UHFFFAOYSA VJGCHFKPKXMBCC 214.56831459836135 57.0705_64.9;107.0492_549.5;108.0524_45.0;121.0648_37.5;147.0806_179.8;148.0826_11.0;149.0599_92.4;150.0624_13.2;161.0962_52.4;167.067_13.0;242.1063_17.5;279.0911_17.7;283.0704_25.0;284.0688_14.7;285.0482_30.0;285.1169_11.7;287.0426_25.0;288.1281_10.0;297.1006_19.2;451.1093_299.7;452.1132_67.4;453.1067_147.4 22 52 671 671_CNP0224175 0.006457670737135417 0.625974416630535 InChI=1S/C28H26O9/c1-32-17-11-9-16(10-12-17)28-21(15-7-5-4-6-8-15)20(26(30)34-3)25(29)27(28,31)22-18(37-28)13-19-23(24(22)33-2)36-14-35-19/h4-13,20-21,25,29,31H,14H2,1-3H3 1404.0;348.0;2020.0;348.0;1768.0;1056.0;1439.0;1539.0;1156.0;1256.0;1920.0;1244.0;1684.0;1584.0;1324.0;920.0;2120.0;820.0;2120.0;1056.0;1156.0;1256.0 2 107.0492:[c]1[c][c][c][c]c1O[C];108.0524:[c]1[c][c][c][c]c1O[C];121.0648:[c]1[c]c([c][c]c1O[C])[C];147.0806:[c]1[c][c][c]c([c]1)[C][C][C]O[C];148.0826:[c]1[c][c][c]c([c]1)[C][C][C]O[C];149.0599:[c]1[c][c][c]c([c]1)[C][C]C(=O)[O];150.0624:[c]1[c][c][c]c([c]1)[C][C]C(=O)[O];167.067:[c]([c])c([c])[C][C]([C][O])C(=O)O[C];210.0423:c12[c]c3c(c(c1[C]([C]O2)[O])O[C])O[C]O3;243.0335:c([c])([c])[C]1[C](c2c([c]c3c(c2O[C])O[C]O3)O1)[O];269.0328:[c][c]c([c][c])[C]1[C](c2c([c]c3c(c2O[C])O[C]O3)O1)[O];279.0911:[c]1[c]c([c][c]c1O[C])C2([C][C]([C]([C]2[O])[O])C(=O)O[C])[O];283.0704:[c]1[c]c([c][c][c]1)[C]2[C](c3c([c]c4c(c3O[C])O[C]O4)O2)[O];284.0688:[c]1[c]c([c][c][c]1)[C]2[C](c3c([c]c4c(c3O[C])O[C]O4)O2)[O];285.1169:[c]1[c][c][c]c([c]1)[C]C(c2[c][c]c([c][c]2)O[C])([C]([C][O])[O])[O];287.0426:[c][c]c([c])[C]1C(c2c([c]c3c(c2O[C])O[C]O3)O1)([C][O])[O];297.1006:[c]1[c][c][c]c([c]1)[C]2[C][C]([C](C2(c3[c][c]c([c][c]3)O[C])[O])[O])[O];451.1093:[c]([c])[c][C]1[C]([C](C2(c3c([c]c4c(c3O[C])O[C]O4)OC12c5[c][c]c([c][c]5)[O])[O])[O])C(=O)O[C];452.1132:[c]([c])[c][C]1[C]([C](C2(c3c([c]c4c(c3O[C])O[C]O4)OC12c5[c][c]c([c][c]5)[O])[O])[O])C(=O)O[C];453.1067:[c]1[c]c([c][c]c1O[C])C23[C]([c][c])[C]([C](C3(c4c([c]c5c(c4O[C])O[C]O5)O2)[O])[O])C(=O)O[C];454.1088:[c]1[c][c][c]c([c]1)[C]2[C]([C]C3(c4c([c]c5c(c4O[C])O[C]O5)OC23c6[c][c][c][c][c]6)[O])C(=O)O[C];455.1073:[c]1[c][c][c]c([c]1)[C]2[C]([C]C3(c4c([c]c5c(c4O[C])O[C]O5)OC23c6[c][c][c][c][c]6)[O])C(=O)O[C] 506.15768241199993 CNP0210976 C28H26O9 107.0492:[C7H7O]+;108.0524:[C7H7O]+H+;121.0648:[C8H7O+H]+H+;147.0806:[C10H10O]+H+;148.0826:[C10H10O+H]+H+;149.0599:[C9H7O2+H]+H+;150.0624:[C9H7O2+2H]+H+;167.067:[C9H10O3]+H+;210.0423:[C10H7O5+2H]+H+;243.0335:[C13H9O5-2H]+;269.0328:[C15H11O5-2H]+;279.0911:[C14H15O6]+;283.0704:[C16H9O5+H]+H+;284.0688:[C16H9O5+2H]+H+;285.1169:[C17H16O4]+H+;287.0426:[C15H12O6-H]+;297.1006:[C18H17O4]+;451.1093:[C24H20O9-H]+;452.1132:[C24H20O9]+;453.1067:[C24H22O9-H]+;454.1088:[C27H20O7-2H]+;455.1073:[C27H20O7-H]+ UHFFFAOYSA WMHYJLIVXJIYCQ 200.6872043756473 107.0492_549.5;108.0524_45.0;121.0648_37.5;147.0806_179.8;148.0826_11.0;149.0599_92.4;150.0624_13.2;167.067_13.0;210.0423_11.0;243.0335_15.7;269.0328_14.7;279.0911_17.7;283.0704_25.0;284.0688_14.7;285.1169_11.7;287.0426_25.0;297.1006_19.2;451.1093_299.7;452.1132_67.4;453.1067_147.4;454.1088_37.5;455.1073_15.7 22 52 671 671_CNP0210976 0.006331411448103489 0.6207182623318456 InChI=1S/C28H26O9/c1-33-18-11-9-17(10-12-18)28-23(16-7-5-4-6-8-16)22(26(30)31)25(36-15-29)27(28,32)24-20(35-3)13-19(34-2)14-21(24)37-28/h4-15,22-23,25,32H,1-3H3,(H,30,31) 1144.0;348.0;1572.0;348.0;1256.0;1768.0;1404.0;696.0;796.0;1768.0;2020.0;1684.0;1584.0;1324.0;920.0;820.0;1156.0;1256.0;1156.0;1772.0 2 107.0492:[c]1[c][c][c][c]c1O[C];108.0524:[c]1[c][c][c][c]c1O[C];121.0648:[c]1[c]c([c][c]c1O[C])[C];149.0599:[c]1[c][c][c]c([c]1)[C][C]C(=O)[O];150.0624:[c]1[c][c][c]c([c]1)[C][C]C(=O)[O];167.067:c1([c]c(c([c][c]1)[C][O])O[C])O[C];210.0423:c([c]c([c][C]([C]O[C]=O)[O])O[C])([c])O[C];279.0911:[c]1[c]c([c][c]c1O[C])[C]2[C][C]([C]([C]2[O])O[C]=O)C(=O)[O];283.0704:[c]1[c]c([c][c]c1[O])[C]2[C](c3c([c]c([c]c3O2)O[C])O[C])[O];284.0688:[c]1[c]c([c][c]c1[O])[C]2[C](c3c([c]c([c]c3O2)O[C])O[C])[O];285.0482:[c]1[c][c][c]c([c]1)[C]2[C]([C](C3([c][c]O[C]23)[O])O[C]=O)C(=O)[O];285.1169:[c]1[c][c][c]c([c]1)[C][C]2[C](c3c([c]c([c]c3O2)O[C])O[C])[O];287.0426:[c]1[c][c][c]c([c]1)[C]2[C]([C](C3([c][c]O[C]23)[O])O[C]=O)C(=O)[O];291.0394:[c]1[c]c([c][c]c1O[C])C2([C][C]([C]([C]2[O])O[C]=O)C(=O)[O])[O];297.1006:[c]1[c][c][c]c([c]1)[C][C](c2[c][c]c([c][c]2)O[C])[C]([C]O[C]=O)[O];451.1093:[c]([c])[c][C]1[C]([C](C2(c3c([c]c([c]c3OC12c4[c][c]c([c][c]4)[O])O[C])O[C])[O])O[C]=O)C(=O)[O];452.1132:[c]([c])[c][C]1[C]([C](C2(c3c([c]c([c]c3OC12c4[c][c]c([c][c]4)[O])O[C])O[C])[O])O[C]=O)C(=O)[O];453.1067:[c]1[c]c([c][c]c1O[C])C23[C]([c][c])[C]([C](C3(c4c([c]c([c]c4O2)O[C])O[C])[O])O[C]=O)C(=O)[O];454.1088:[c]1[c][c][c]c([c]1)[C]2[C]([C](C3(c4c([c]c([c]c4OC23c5[c][c][c][c][c]5)O[C])O[C])[O])O[C]=O)[C]=O;455.1073:[c]1[c][c][c]c([c]1)[C]2[C]([C](C3(c4c([c]c([c]c4OC23c5[c][c][c][c][c]5)O[C])O[C])[O])O[C]=O)[C]=O 506.15768241199993 CNP0289268 C28H26O9 107.0492:[C7H7O]+;108.0524:[C7H7O]+H+;121.0648:[C8H7O+H]+H+;149.0599:[C9H8O2]+H+;150.0624:[C9H8O2+H]+H+;167.067:[C9H9O3+H]+H+;210.0423:[C10H11O5-H]+;279.0911:[C14H13O6+H]+H+;283.0704:[C16H13O5-2H]+;284.0688:[C16H13O5-H]+;285.0482:[C15H11O6-2H]+;285.1169:[C17H15O4+H]+H+;287.0426:[C15H11O6]+;291.0394:[C14H13O7-2H]+;297.1006:[C18H16O4]+H+;451.1093:[C24H20O9-H]+;452.1132:[C24H20O9]+;453.1067:[C24H22O9-H]+;454.1088:[C27H20O7-2H]+;455.1073:[C27H20O7-H]+ UHFFFAOYSA SWAWBLUMMMXDHE 199.00208293306667 107.0492_549.5;108.0524_45.0;121.0648_37.5;149.0599_92.4;150.0624_13.2;167.067_13.0;210.0423_11.0;279.0911_17.7;283.0704_25.0;284.0688_14.7;285.0482_30.0;285.1169_11.7;287.0426_25.0;291.0394_10.0;297.1006_19.2;451.1093_299.7;452.1132_67.4;453.1067_147.4;454.1088_37.5;455.1073_15.7 20 52 671 671_CNP0289268 0.00631881087142417 0.614007728046468 InChI=1S/C28H26O9/c1-32-17-12-18-24(21(13-17)33-2)37-28(16-9-10-19-20(11-16)36-14-35-19)23(15-7-5-4-6-8-15)22(26(30)34-3)25(29)27(18,28)31/h4-13,22-23,25,29,31H,14H2,1-3H3 1144.0;1168.0;2020.0;1268.0;1256.0;1144.0;1439.0;1539.0;1156.0;1256.0;1768.0;1768.0;1684.0;1584.0;1324.0;920.0;2120.0;820.0;2120.0;1156.0;1156.0;1256.0 2 107.0492:[c]1[c][c][c]c([c]1)O[C];108.0524:[c]1[c][c][c]c([c]1)O[C];147.0806:[c]1[c][c][c]c([c]1)[C][C][C]O[C];148.0826:[c]1[c][c][c]c([c]1)[C][C][C]O[C];149.0599:[c]1[c][c][c]c([c]1)[C][C]C(=O)[O];150.0624:[c]1[c][c][c]c([c]1)[C][C]C(=O)[O];167.067:c1([c]c([c]c([c]1)O[C])[C][O])O[C];210.0423:c1([c]c(c(c([c]1)O[C])[O])[C]([C][O])[O])O[C];243.0335:[c]1[c]c([c]c2c1O[C]O2)[C]3C(c([c])[c]O3)([C][O])[O];269.0328:[c]1[c]c([c]c2c1O[C]O2)[C]3[C](c([c])c(c([c])O[C])O3)[O];279.0911:[c]1[c]c([c]c2c1O[C]O2)[C]3[C][C]([C]([C]3[O])[O])C(=O)O[C];283.0704:[c]1[c]c([c]c2c1O[C]O2)[C]3[C](c4[c][c][c]c(c4O3)O[C])[O];284.0688:[c]1[c]c([c]c2c1O[C]O2)[C]3[C](c4[c][c][c]c(c4O3)O[C])[O];285.1169:[c]1[c][c][c]c([c]1)[C][C]2[C](c3[c]c([c]c(c3O2)O[C])O[C])[O];287.0426:[c]([c]c1[c]O[C]O1)[C]2[C](c3[c]c([c]c(c3O2)O[C])O[C])[O];291.0394:[c]1[c]c([c]c2c1O[C]O2)C3([C][C]([C]([C]3[O])[O])C(=O)O[C])[O];297.1006:c1([c]c2c(c([c]1)O[C])O[C]C2([C]([C]C(=O)O[C])[O])[O])O[C];451.1093:[c]([c])[c][C]1[C]([C](C2(c3[c]c([c]c(c3OC12c4[c][c]c5c([c]4)O[C]O5)O[C])[O])[O])[O])C(=O)O[C];452.1132:[c]([c])[c][C]1[C]([C](C2(c3[c]c([c]c(c3OC12c4[c][c]c5c([c]4)O[C]O5)O[C])[O])[O])[O])C(=O)O[C];453.1067:[c]1[c]c([c]c2c1O[C]O2)C34[C]([c][c])[C]([C](C4(c5[c]c([c]c(c5O3)O[C])O[C])[O])[O])C(=O)O[C];454.1088:[c]1[c][c][c]c([c]1)[C]2[C]([C]C3(c4[c][c][c]c(c4OC23c5[c][c]c6c([c]5)O[C]O6)O[C])[O])C(=O)O[C];455.1073:[c]1[c][c][c]c([c]1)[C]2[C]([C]C3(c4[c][c][c]c(c4OC23c5[c][c]c6c([c]5)O[C]O6)O[C])[O])C(=O)O[C] 506.15768241199993 CNP0131397 C28H26O9 107.0492:[C7H5O+H]+H+;108.0524:[C7H5O+2H]+H+;147.0806:[C10H10O]+H+;148.0826:[C10H10O+H]+H+;149.0599:[C9H7O2+H]+H+;150.0624:[C9H7O2+2H]+H+;167.067:[C9H9O3+H]+H+;210.0423:[C10H11O5-H]+;243.0335:[C13H9O5-2H]+;269.0328:[C15H11O5-2H]+;279.0911:[C14H13O6+H]+H+;283.0704:[C16H9O5+H]+H+;284.0688:[C16H9O5+2H]+H+;285.1169:[C17H15O4+H]+H+;287.0426:[C15H12O6-H]+;291.0394:[C14H13O7-2H]+;297.1006:[C14H15O7+H]+H+;451.1093:[C24H20O9-H]+;452.1132:[C24H20O9]+;453.1067:[C24H22O9-H]+;454.1088:[C27H20O7-2H]+;455.1073:[C27H20O7-H]+ UHFFFAOYSA QBQNINHGQXIBPB 196.85068771655224 107.0492_549.5;108.0524_45.0;147.0806_179.8;148.0826_11.0;149.0599_92.4;150.0624_13.2;167.067_13.0;210.0423_11.0;243.0335_15.7;269.0328_14.7;279.0911_17.7;283.0704_25.0;284.0688_14.7;285.1169_11.7;287.0426_25.0;291.0394_10.0;297.1006_19.2;451.1093_299.7;452.1132_67.4;453.1067_147.4;454.1088_37.5;455.1073_15.7 22 52 671 671_CNP0131397 0.006282205443115146 0.614007728046468 InChI=1S/C28H26O9/c1-32-17-12-20(33-2)24-21(13-17)37-28(16-9-10-18-19(11-16)36-14-35-18)23(15-7-5-4-6-8-15)22(26(30)34-3)25(29)27(24,28)31/h4-13,22-23,25,29,31H,14H2,1-3H3 1144.0;1168.0;2020.0;1268.0;1256.0;1144.0;1439.0;1539.0;1156.0;1256.0;1768.0;1768.0;1684.0;1584.0;1324.0;920.0;2120.0;820.0;2120.0;1156.0;1156.0;1256.0 2 107.0492:[c]1[c][c][c]c([c]1)O[C];108.0524:[c]1[c][c][c]c([c]1)O[C];147.0806:[c]1[c][c][c]c([c]1)[C][C][C]O[C];148.0826:[c]1[c][c][c]c([c]1)[C][C][C]O[C];149.0599:[c]1[c][c][c]c([c]1)[C][C]C(=O)[O];150.0624:[c]1[c][c][c]c([c]1)[C][C]C(=O)[O];167.067:c1([c]c(c([c][c]1)[C][O])O[C])O[C];210.0423:c1([c]c(c(c([c]1)[O])[C]([C][O])[O])O[C])O[C];243.0335:[c]1[c]c([c]c2c1O[C]O2)[C]3C([c]c([c])O3)([C][O])[O];269.0328:[c]1[c]c([c]c2c1O[C]O2)[C]3[C](c(c([c])O[C])c([c])O3)[O];279.0911:[c]1[c]c([c]c2c1O[C]O2)[C]3[C][C]([C]([C]3[O])[O])C(=O)O[C];283.0704:[c]1[c]c([c]c2c1O[C]O2)[C]3[C](c4c([c][c][c]c4O3)O[C])[O];284.0688:[c]1[c]c([c]c2c1O[C]O2)[C]3[C](c4c([c][c][c]c4O3)O[C])[O];285.1169:[c]1[c][c][c]c([c]1)[C][C]2[C](c3c([c]c([c]c3O2)O[C])O[C])[O];287.0426:[c]([c]c1[c]O[C]O1)[C]2[C](c3c([c]c([c]c3O2)O[C])O[C])[O];291.0394:[c]1[c]c([c]c2c1O[C]O2)C3([C][C]([C]([C]3[O])[O])C(=O)O[C])[O];297.1006:c1([c]c(c2c([c]1)O[C]C2([C]([C]C(=O)O[C])[O])[O])O[C])O[C];451.1093:[c]([c])[c][C]1[C]([C](C2(c3c([c]c([c]c3OC12c4[c][c]c5c([c]4)O[C]O5)[O])O[C])[O])[O])C(=O)O[C];452.1132:[c]([c])[c][C]1[C]([C](C2(c3c([c]c([c]c3OC12c4[c][c]c5c([c]4)O[C]O5)[O])O[C])[O])[O])C(=O)O[C];453.1067:[c]1[c]c([c]c2c1O[C]O2)C34[C]([c][c])[C]([C](C4(c5c([c]c([c]c5O3)O[C])O[C])[O])[O])C(=O)O[C];454.1088:[c]1[c][c][c]c([c]1)[C]2[C]([C]C3(c4c([c][c][c]c4OC23c5[c][c]c6c([c]5)O[C]O6)O[C])[O])C(=O)O[C];455.1073:[c]1[c][c][c]c([c]1)[C]2[C]([C]C3(c4c([c][c][c]c4OC23c5[c][c]c6c([c]5)O[C]O6)O[C])[O])C(=O)O[C] 506.15768241199993 CNP0289868 C28H26O9 107.0492:[C7H5O+H]+H+;108.0524:[C7H5O+2H]+H+;147.0806:[C10H10O]+H+;148.0826:[C10H10O+H]+H+;149.0599:[C9H7O2+H]+H+;150.0624:[C9H7O2+2H]+H+;167.067:[C9H9O3+H]+H+;210.0423:[C10H11O5-H]+;243.0335:[C13H9O5-2H]+;269.0328:[C15H11O5-2H]+;279.0911:[C14H13O6+H]+H+;283.0704:[C16H9O5+H]+H+;284.0688:[C16H9O5+2H]+H+;285.1169:[C17H15O4+H]+H+;287.0426:[C15H12O6-H]+;291.0394:[C14H13O7-2H]+;297.1006:[C14H15O7+H]+H+;451.1093:[C24H20O9-H]+;452.1132:[C24H20O9]+;453.1067:[C24H22O9-H]+;454.1088:[C27H20O7-2H]+;455.1073:[C27H20O7-H]+ UHFFFAOYSA SAGBWAVFZFVBBQ 196.85068771655224 107.0492_549.5;108.0524_45.0;147.0806_179.8;148.0826_11.0;149.0599_92.4;150.0624_13.2;167.067_13.0;210.0423_11.0;243.0335_15.7;269.0328_14.7;279.0911_17.7;283.0704_25.0;284.0688_14.7;285.1169_11.7;287.0426_25.0;291.0394_10.0;297.1006_19.2;451.1093_299.7;452.1132_67.4;453.1067_147.4;454.1088_37.5;455.1073_15.7 22 52 671 671_CNP0289868 0.006283768296120714 0.5982321039954849 InChI=1S/C28H26O9/c1-33-28-24(37-27(32)20-15-9-4-10-16-20)22(29)23(36-26(31)19-13-7-3-8-14-19)21(35-28)17-34-25(30)18-11-5-2-6-12-18/h2-16,21-24,28-29H,17H2,1H3 1639.0;460.0;2132.0;1303.0;1191.0;2132.0;720.0;708.0;808.0;2032.0;1068.0;1684.0;1584.0;1324.0;920.0;820.0;820.0;1156.0;2020.0 2 107.0492:[c]1[c][c][c]c([c]1)[C]=O;108.0524:[c]1[c][c][c]c([c]1)[C][O];121.0648:[c]1[c][c][c]c([c]1)[C]O[C];149.0599:[c]1[c][c][c]c([c]1)C(=O)O[C][C];150.0624:[c]1[c][c][c]c([c]1)C(=O)O[C][C];167.067:[c]([c])c([c][c])C(=O)O[C][C]O[C];210.0423:[c]1[c][c][c]c([c]1)C(=O)O[C]([C][O])[C]([O])[O];279.0911:[c]1[c][c][c]c([c]1)C(=O)O[C]2[C]([C]([C]([C])O[C]2O[C])[O])[O];283.0704:[c]1[c][c][c]c([c]1)C(=O)O[C]([C]([C]O[C]=O)[O])[C](O[C])[O];284.0688:[c]1[c][c][c]c([c]1)C(=O)O[C][C]([C]OC(c([c][c])[c][c])=O)[O];285.1169:[c]1[c][c][c]c([c]1)[C]O[C][C]([C]OC(c2[c][c][c][c][c]2)=O)[O];287.0426:[c]1[c][c][c]c([c]1)C(=O)O[C]([C]([C]OC([c][c][c])=O)[O])[C][O];291.0394:[c]1[c][c][c]c([c]1)C(=O)O[C]([C]([C]OC([c])=O)[O])[C](O[C])[O];297.1006:[c]1[c][c][c]c([c]1)C(=O)O[C]2[C]([C]([C]([C][O])O[C]2O[C])[O])[O];451.1093:[c]1[c][c][c]c([c]1)C(=O)O[C]2[C]([C]OC([c][c][c])=O)O[C]([C]([C]2[O])OC(c3[c][c][c][c][c]3)=O)[O];452.1132:[c]1[c][c][c]c([c]1)C(=O)O[C]2[C]([C]OC([c][c][c])=O)O[C]([C]([C]2[O])OC(c3[c][c][c][c][c]3)=O)[O];453.1067:[c]1[c][c][c]c([c]1)C(=O)O[C]2[C]([C]OC([c][c])=O)O[C]([C]([C]2[O])OC(c3[c][c][c][c][c]3)=O)O[C];454.1088:[c]1[c][c][c]c([c]1)C(=O)O[C][C]2[C]([C][C]([C]O2)OC(c3[c][c][c][c][c]3)=O)OC(c4[c][c][c][c][c]4)=O;455.1073:[c]1[c][c][c]c([c]1)C(=O)O[C][C]2[C]([C][C]([C]O2)OC(c3[c][c][c][c][c]3)=O)OC(c4[c][c][c][c][c]4)=O 506.15768241199993 CNP0364134 C28H26O9 107.0492:[C7H5O+H]+H+;108.0524:[C7H5O+2H]+H+;121.0648:[C8H7O+H]+H+;149.0599:[C9H8O2]+H+;150.0624:[C9H8O2+H]+H+;167.067:[C9H9O3+H]+H+;210.0423:[C10H9O5]+H+;279.0911:[C14H16O6-H]+;283.0704:[C13H13O7+H]+H+;284.0688:[C16H13O5-H]+;285.1169:[C17H14O4+2H]+H+;287.0426:[C15H13O6-2H]+;291.0394:[C14H13O7-2H]+;297.1006:[C14H16O7]+H+;451.1093:[C24H20O9-H]+;452.1132:[C24H20O9]+;453.1067:[C24H22O9-H]+;454.1088:[C27H20O7-2H]+;455.1073:[C27H20O7-H]+ UHFFFAOYSA FAZUIGXOWOIOEH 191.7930275247593 107.0492_549.5;108.0524_45.0;121.0648_37.5;149.0599_92.4;150.0624_13.2;167.067_13.0;210.0423_11.0;279.0911_17.7;283.0704_25.0;284.0688_14.7;285.1169_11.7;287.0426_25.0;291.0394_10.0;297.1006_19.2;451.1093_299.7;452.1132_67.4;453.1067_147.4;454.1088_37.5;455.1073_15.7 19 52 671 671_CNP0364134 0.006224244771035723 0.596402878640208 InChI=1S/C28H26O9/c1-33-28-24(37-27(32)20-15-9-4-10-16-20)23(36-26(31)19-13-7-3-8-14-19)22(29)21(35-28)17-34-25(30)18-11-5-2-6-12-18/h2-16,21-24,28-29H,17H2,1H3 1639.0;460.0;2132.0;1303.0;1191.0;2132.0;720.0;708.0;808.0;2032.0;2120.0;1684.0;1584.0;1324.0;920.0;820.0;820.0;1156.0;2020.0 2 107.0492:[c]1[c][c][c]c([c]1)[C]=O;108.0524:[c]1[c][c][c]c([c]1)[C][O];121.0648:[c]1[c][c][c]c([c]1)[C]O[C];149.0599:[c]1[c][c][c]c([c]1)C(=O)O[C][C];150.0624:[c]1[c][c][c]c([c]1)C(=O)O[C][C];167.067:[c]([c])c([c][c])C(=O)O[C][C][C][O];210.0423:[c]([c])c([c])C(=O)O[C][C]([C][O])O[C]O[C];279.0911:[c]1[c][c][c]c([c]1)C(=O)O[C]2[C]([C]([C]([C])O[C]2O[C])[O])[O];283.0704:[c]1[c][c][c]c([c]1)C(=O)O[C]([C]([C][O])O[C]=O)[C](O[C])[O];284.0688:[c]1[c][c][c]c([c]1)C(=O)O[C][C]([C][O])OC(c([c][c])[c][c])=O;285.1169:[c]1[c][c][c]c([c]1)[C]O[C]([C][O])[C]OC(c2[c][c][c][c][c]2)=O;287.0426:[c]1[c][c][c]c([c]1)C(=O)O[C][C]([C]([C]OC([c][c][c])=O)[O])[O];291.0394:[c]1[c][c][c]c([c]1)C(=O)O[C]([C]([C][O])OC([c])=O)[C](O[C])[O];297.1006:[c]1[c][c][c]c([c]1)C(=O)O[C]2[C]([C]([C]([C][O])O[C]2O[C])[O])[O];451.1093:[c]1[c][c][c]c([c]1)C(=O)O[C]2[C]([C]([C]OC([c][c][c])=O)O[C]([C]2OC(c3[c][c][c][c][c]3)=O)[O])[O];452.1132:[c]1[c][c][c]c([c]1)C(=O)O[C]2[C]([C]([C]OC([c][c][c])=O)O[C]([C]2OC(c3[c][c][c][c][c]3)=O)[O])[O];453.1067:[c]1[c][c][c]c([c]1)C(=O)O[C]2[C]([C]([C]OC([c][c])=O)O[C]([C]2OC(c3[c][c][c][c][c]3)=O)O[C])[O];454.1088:[c]1[c][c][c]c([c]1)C(=O)O[C][C]2[C][C]([C]([C]O2)OC(c3[c][c][c][c][c]3)=O)OC(c4[c][c][c][c][c]4)=O;455.1073:[c]1[c][c][c]c([c]1)C(=O)O[C][C]2[C][C]([C]([C]O2)OC(c3[c][c][c][c][c]3)=O)OC(c4[c][c][c][c][c]4)=O 506.15768241199993 CNP0322981 C28H26O9 107.0492:[C7H5O+H]+H+;108.0524:[C7H5O+2H]+H+;121.0648:[C8H7O+H]+H+;149.0599:[C9H8O2]+H+;150.0624:[C9H8O2+H]+H+;167.067:[C9H9O3+H]+H+;210.0423:[C10H12O5-2H]+;279.0911:[C14H16O6-H]+;283.0704:[C13H13O7+H]+H+;284.0688:[C16H13O5-H]+;285.1169:[C17H14O4+2H]+H+;287.0426:[C15H13O6-2H]+;291.0394:[C14H13O7-2H]+;297.1006:[C14H16O7]+H+;451.1093:[C24H20O9-H]+;452.1132:[C24H20O9]+;453.1067:[C24H22O9-H]+;454.1088:[C27H20O7-2H]+;455.1073:[C27H20O7-H]+ UHFFFAOYSA WXFFEILSURAFKL 191.206578441585 107.0492_549.5;108.0524_45.0;121.0648_37.5;149.0599_92.4;150.0624_13.2;167.067_13.0;210.0423_11.0;279.0911_17.7;283.0704_25.0;284.0688_14.7;285.1169_11.7;287.0426_25.0;291.0394_10.0;297.1006_19.2;451.1093_299.7;452.1132_67.4;453.1067_147.4;454.1088_37.5;455.1073_15.7 19 52 671 671_CNP0322981 0.006212719317024132 0.5923519037496945 InChI=1S/C21H26N6O7S/c28-17(11-35-12-18(29)30)22-15-9-32-20-16(10-33-19(15)20)27-21(23-24-25-27)34-14-3-1-2-13(8-14)26-4-6-31-7-5-26/h1-3,8,15-16,19-20H,4-7,9-12H2,(H,22,28)(H,29,30) 1780.0;1731.0;1070.0;1013.0;1256.0;1025.0;2132.0;360.0;2032.0;460.0;777.0;1989.0;1889.0;1889.0;1516.0;1268.0;832.0;1482.0;1496.0;708.0;708.0;632.0 2 107.0492:[c]1[c][c]c([c][c]1)O[c];108.0524:[c]1[c][c]c([c]c1[N])[O];148.0826:[c]1[c][c][c][c]c1[N][C][C]O[C];149.0599:[C]([C][O])N=C([C]S[C])[O];150.0624:[c]1[c][c]c([c]c1[N][C][C][O])[O];162.1002:[c]1[c][c][c][c]c1N2[C][C]O[C][C]2;164.1145:[c]1[c][c][c][c]c1N2[C][C]O[C][C]2;167.067:[C]1([C]O[C]2[C][C]O[C]12)N=C([C])[O];242.1063:[c]1[c][c]c([c]c1N([C][C])[C][C])Oc2nnnn2[C];267.0384:[C]1([C]O[C]2[C]([C]O[C]12)n3[c]nnn3)N=C([C][S])[O];269.0328:[C]1([C]O[C]2[C]([C]O[C]12)n[n])N=[C][C]S[C]C(=O)[O];279.0911:[c]([c])Oc1nnnn1[C]2[C]O[C]3[C]([C]O[C]23)N=C([C])[O];283.0704:[C]1([C]O[C]2[C]([C]O[C]12)n3[c]nnn3)N=C([C]S[C])[O];284.0688:[C]1([C]O[C]2[C]([C]O[C]12)n3[c]nnn3)N=C([C]S[C])[O];285.0482:[C]1([C]O[C]2[C]([C]O[C]12)n3c(nnn3)[O])N=C([C][S])[O];285.1169:[c]([c])c([c]c([c])N1[C][C]O[C][C]1)Oc2nnnn2[C]([C])[C];353.0368:[c]([c])Oc1nnnn1[C]2[C]O[C]([C]N=C([C]S[C]C(=O)[O])[O])[C]2[O];354.0386:[c]([c])Oc1nnnn1[C]2[C]O[C]([C]N=C([C]S[C]C(=O)[O])[O])[C]2[O];451.1093:[C]([C][N]c([c])[c][c]Oc1nnnn1[C]2[C]O[C]3[C]([C]O[C]23)N=C([C]S[C]C(=O)[O])[O])[O];452.1132:[C]([C][N]c([c])[c][c]Oc1nnnn1[C]2[C]O[C]3[C]([C]O[C]23)N=C([C]S[C]C(=O)[O])[O])[O];453.1067:[C]([C][N]c([c])[c][c]Oc1nnnn1[C]2[C]O[C]3[C]([C]O[C]23)N=C([C]S[C]C(=O)[O])[O])[O];455.1073:[c]1[c][c]c([c]c1N([C])[C][C])Oc2nnnn2[C]3[C]O[C]4[C]([C]O[C]34)N=[C][C]S[C]C(=O)[O] 506.15836817200005 CNP0306518 C21H26N6O7S 107.0492:[C7H4O+2H]+H+;108.0524:[C6H4NO+H]+H+;148.0826:[C9H10NO]+;149.0599:[C5H8NO2S+2H]+H+;150.0624:[C8H8NO2]+;162.1002:[C10H12NO]+;164.1145:[C10H12NO+H]+H+;167.067:[C8H11NO3-2H]+;242.1063:[C12H13N5O-H]+;267.0384:[C9H11N5O3S-2H]+;269.0328:[C10H12N3O4S-H]+;279.0911:[C11H12N5O4]+H+;283.0704:[C10H13N5O3S]+;284.0688:[C10H13N5O3S]+H+;285.0482:[C9H11N5O4S]+;285.1169:[C14H16N5O2-H]+;353.0368:[C12H13N5O6S-2H]+;354.0386:[C12H13N5O6S-H]+;451.1093:[C17H20N6O7S-H]+;452.1132:[C17H20N6O7S]+;453.1067:[C17H20N6O7S]+H+;455.1073:[C20H21N6O5S-2H]+ UHFFFAOYSA LLNALGIWSQKEIK 189.9078371445378 107.0492_549.5;108.0524_45.0;148.0826_11.0;149.0599_92.4;150.0624_13.2;162.1002_12.2;164.1145_89.9;167.067_13.0;242.1063_17.5;267.0384_14.0;269.0328_14.7;279.0911_17.7;283.0704_25.0;284.0688_14.7;285.0482_30.0;285.1169_11.7;353.0368_99.9;354.0386_23.5;451.1093_299.7;452.1132_67.4;453.1067_147.4;455.1073_15.7 22 52 671 671_CNP0306518 0.0061674773484301105 0.5888378310127499 InChI=1S/C26H26N4O5S/c1-17(31)27-21-7-9-22(10-8-21)36(34,35)28-23-11-12-24-20-13-18(15-30(24)26(23)33)14-29(16-20)25(32)19-5-3-2-4-6-19/h2-12,18,20,28H,13-16H2,1H3,(H,27,31) 1549.0;405.0;1013.0;1101.0;1001.0;1322.0;1322.0;696.0;1365.0;1058.0;1670.0;1482.0;960.0;1263.0;1263.0;1324.0;1529.0;2341.0;1266.0;653.0;1934.0;1834.0;1977.0;1060.0 2 57.0705:[C]([C][C])[C];107.0492:[c]1[c][c][c]c([c]1)[C]=O;108.0524:[c]1[c][c]c(n([C])[c]1)=O;121.0648:[C]12[C][C]([C][N][C]1)[c]n[C]2;147.0806:[c]([c])c1[C]2[C][C]([C][N][C]2)[C]n1;148.0826:[c]1[c][c][c]c([c]1)C(N([C])[C])=O;149.0599:[C]12[C][C]([C][N][C]1)[c]n([C]2)c=O;162.1002:[c]1[c][c]c(n2[C][C][C][C]([C])c12)=O;164.1145:[c]([c])c1[C]([C][C]([C])[C]n1c=O)[C];210.0423:[c]1[c]c([c][c]c1S([N][c])=O)N=C([C])[O];225.0237:[c]1[c]c([c][c]c1S([N][c])(=O)=O)N=C([C])[O];242.1063:[c]1[c][c]c(n2[C][C]3[C][C]([C]N([C]3)C([c][c])=O)c12)=O;243.0335:[c]([c][c]N=C([C])[O])c([c])S([N][c]c=O)(=O)=O;261.0114:[c]1[c]c([c][c]c1S([N]c2[c][c][c]nc2=O)(=O)=O)[N];267.0384:[c]1[c]c([c][c]c1S([N]c([c])c=O)(=O)=O)N=C([C])[O];269.0328:[c]1[c]c([c][c]c1S([N][c]c([n])=O)(=O)=O)N=C([C])[O];279.0911:[c]1[c]c(c(n2[C][C]([C][C]([C])c12)[C])=O)[N]S([c][c])(=O)=O;283.0704:[c]1[c]c([c][c]c1S([N][c]c(n[C])=O)(=O)=O)N=C([C])[O];283.1508:[c]1[c][c][c]c([c]1)C(N2[C][C]3[C][C]([C]2)c([c][c])n([C]3)c=O)=O;287.0426:[c]1[c]c([c][c]c1S([N]c2[c][c][c]nc2=O)(=O)=O)N=[C][C];291.0394:[c]1[c]c([c][c]c1S([N]c2[c][c][c]nc2=O)(=O)=O)N=[C][O];451.1093:[c]1[c][c][c]c([c]1)C([N][C][C]([C])[c][c][c]c(c=O)[N]S(c2[c][c]c([c][c]2)N=C([C])[O])(=O)=O)=O;452.1132:[c]1[c][c][c]c([c]1)C([N][C][C]([C])[c][c][c]c(c=O)[N]S(c2[c][c]c([c][c]2)N=C([C])[O])(=O)=O)=O;453.1067:[c]1[c]c([c][c]c1S([N]c2[c][c]c3[C]4[C][C]([C]N([C]4)C([c][c])=O)[C]n3c2=O)(=O)=O)N=C([C])[O] 506.162390932 CNP0028788 C26H26N4O5S 57.0705:[C4H6+2H]+H+;107.0492:[C7H5O+H]+H+;108.0524:[C6H4NO+H]+H+;121.0648:[C7H10N2-H]+;147.0806:[C9H12N2-H]+;148.0826:[C9H9NO]+H+;149.0599:[C8H10N2O-H]+;162.1002:[C10H10NO+H]+H+;164.1145:[C10H12NO+H]+H+;210.0423:[C9H9N2O2S]+H+;225.0237:[C9H9N2O3S]+;242.1063:[C14H13N2O2]+H+;243.0335:[C9H8N2O4S+2H]+H+;261.0114:[C11H7N3O3S]+;267.0384:[C11H10N2O4S]+H+;269.0328:[C10H9N3O4S+H]+H+;279.0911:[C13H14N2O3S]+H+;283.0704:[C11H11N3O4S+H]+H+;283.1508:[C17H17N2O2+H]+H+;287.0426:[C13H9N3O3S]+;291.0394:[C12H8N3O4S]+H+;451.1093:[C23H21N3O5S]+;452.1132:[C23H21N3O5S]+H+;453.1067:[C22H22N4O5S-H]+ UHFFFAOYSA CJDDFXPXMZKHDZ 188.78122651187624 57.0705_64.9;107.0492_549.5;108.0524_45.0;121.0648_37.5;147.0806_179.8;148.0826_11.0;149.0599_92.4;162.1002_12.2;164.1145_89.9;210.0423_11.0;225.0237_24.7;242.1063_17.5;243.0335_15.7;261.0114_10.0;267.0384_14.0;269.0328_14.7;279.0911_17.7;283.0704_25.0;283.1508_10.7;287.0426_25.0;291.0394_10.0;451.1093_299.7;452.1132_67.4;453.1067_147.4 24 52 671 671_CNP0028788 0.006189131843450172 0.5709675050868065 InChI=1S/C28H26O9/c1-14-10-17-23(19(30)11-14)26(33)22-16(8-5-9-18(22)29)28(17,35)12-20-24(31)25(32)21(13-36-20)37-27(34)15-6-3-2-4-7-15/h2-11,20-21,24-25,29-32,35H,12-13H2,1H3 1392.0;460.0;2032.0;796.0;1639.0;1144.0;808.0;708.0;808.0;1256.0;2032.0;1144.0;1672.0;1324.0;1224.0;1044.0;2132.0;1256.0;2132.0;796.0;1056.0;1056.0 2 107.0492:[c]1[c][c][c]c([c]1)[C]=O;108.0524:c1([C])[c][c][c]c([c]1)[O];121.0648:[c]1[c][c][c]c([c]1)[C]O[C];148.0826:[C]1([C])[C]([C]([C]([C]O1)[O])[O])[O];149.0599:[c]1[c][c][c]c([c]1)C(=O)O[C][C];150.0624:[c]1[c][c][c]c([c]1)C(=O)O[C][C];162.1002:[C]1([C][C][O])[C]([C]([C][C]O1)[O])[O];167.067:[c]([c])c([c][c])C(=O)O[C]([C])[C][O];210.0423:[c]1[c][c]c(c([c]1)C(c2[c][c][c][c]c2[O])=O)[O];242.1063:[c]1[c][c]c([c]c1C([C])(c2[c]c([C])[c]c([c]2)[O])[O])[O];243.0335:[c]1[c][c]c(c2c1C([C][C][O])([c]c([c][O])C2=O)[O])[O];269.0328:[c]1[c][c]c(c2c1C([C][C][O])(c([c])c(c([c])[O])C2=O)[O])[O];279.0911:[c]1[c][c][c]c([c]1)C(=O)O[C]2[C]O[C]([C][C][O])[C]([C]2[O])[O];283.0704:[c]1[c][c]c(c2c1C([C][C][O])(c3[c][c][c]c(c3C2=O)[O])[O])[O];284.0688:[c]1[c][c]c(c2c1C([C][C][O])(c3[c][c][c]c(c3C2=O)[O])[O])[O];285.1169:[c]1[c][c]c([c]c1C([C][C]O[C])(c2[c]c([C])[c]c([c]2)[O])[O])[O];287.0426:[c]1[c][c]c(c2c1C([C][C]([C][O])[O])(c([c])c([c][O])C2=O)[O])[O];297.1006:[c]1[c][c]c([c]c1[C]([C][C]2[C]([C]([C]([C]O2)O[C]=O)[O])[O])[O])[O];451.1093:[c]1[c][c][c]c([c]1)C(=O)O[C]2[C]O[C]([C]C3([c]c([c][O])C(c4c3[c][c][c]c4[O])=O)[O])[C]([C]2[O])[O];452.1132:[c]1[c][c][c]c([c]1)C(=O)O[C]2[C]O[C]([C]C3(c4[c][c][c]c(c4C(c([c]3)[c][O])=O)[O])[O])[C]([C]2[O])[O];453.1067:[c]1[c][c][c]c([c]1)C(=O)O[C]2[C]O[C]([C]C3(c4[c][c][c]c(c4C(c([c]3)[c][O])=O)[O])[O])[C]([C]2[O])[O];455.1073:[c]1[c][c][c]c([c]1)C(=O)O[C]([C]O[C][C]C2(c3[c][c][c][c]c3C(c4c2[c]c([C])[c]c4[O])=O)[O])[C][O] 506.15768241199993 CNP0079771 C28H26O9 107.0492:[C7H5O+H]+H+;108.0524:[C7H6O+H]+H+;121.0648:[C8H6O+2H]+H+;148.0826:[C6H10O4+H]+H+;149.0599:[C9H8O2]+H+;150.0624:[C9H8O2+H]+H+;162.1002:[C7H11O4+2H]+H+;167.067:[C9H9O3+H]+H+;210.0423:[C13H7O3-H]+;242.1063:[C15H13O3]+H+;243.0335:[C13H9O5-2H]+;269.0328:[C15H11O5-2H]+;279.0911:[C14H16O6-H]+;283.0704:[C16H11O5]+;284.0688:[C16H11O5]+H+;285.1169:[C17H16O4]+H+;287.0426:[C15H12O6-H]+;297.1006:[C14H15O7+H]+H+;451.1093:[C24H20O9-H]+;452.1132:[C24H21O9-H]+;453.1067:[C24H21O9]+;455.1073:[C27H21O7-2H]+ UHFFFAOYSA DHPCXWBWRWPXDU 183.0520055468029 107.0492_549.5;108.0524_45.0;121.0648_37.5;148.0826_11.0;149.0599_92.4;150.0624_13.2;162.1002_12.2;167.067_13.0;210.0423_11.0;242.1063_17.5;243.0335_15.7;269.0328_14.7;279.0911_17.7;283.0704_25.0;284.0688_14.7;285.1169_11.7;287.0426_25.0;297.1006_19.2;451.1093_299.7;452.1132_67.4;453.1067_147.4;455.1073_15.7 22 52 671 671_CNP0079771 0.006127605195648017 0.5679456094329627 InChI=1S/C28H26O9/c1-6-35-28(30)24-20-15-19(11-12-21(20)37-25(24)16-7-9-18(31-2)10-8-16)36-27(29)17-13-22(32-3)26(34-5)23(14-17)33-4/h7-15H,6H2,1-5H3 1324.0;348.0;1715.0;348.0;1455.0;460.0;1803.0;1903.0;348.0;460.0;1584.0;1584.0;1784.0;1684.0;1672.0;2648.0;1772.0;1672.0;1103.0;720.0;820.0;1915.0 2 107.0492:[c]1[c][c][c][c]c1O[C];108.0524:[c]1[c][c][c][c]c1O[C];121.0648:[c]1[c]c([c][c]c1O[C])-[c];149.0599:[c]1[c]c([c][c]c1O[C])-c([c])o;150.0624:[c]1[c]c([c][c]c1O[C])-c([c])o;167.067:[c]1[c]c(c(c([c]1)O[C])O[C])O[C];210.0423:c1([c]c(c(c([c]1)O[C])O[C])O[C])C(=O)[O];242.1063:[C]([C])OC(c1c2[c][c][c][c]c2oc1-c([c])[c][c])=O;243.0335:[C]([C])OC(c1c2[c]c([c][c]c2oc1-[c])O[C]=O)=O;267.0384:[C]([C])OC(c1c2[c]c([c][c]c2oc1-[c][c])OC([c])=O)=O;268.0246:[C]([C])OC(c1c2[c]c([c][c]c2oc1-c([c])[c])O[C]=O)=O;269.0328:[C]([C])OC(c1c2[c]c([c][c]c2oc1-c([c])[c])O[C]=O)=O;279.0911:[C]([C])O[C]c1c2[c][c][c][c]c2oc1-c3[c][c]c([c][c]3)O[C];283.0704:[c]1[c]c([c][c]c1O[C])-c2c(c3[c]c([c][c]c3o2)[O])C(=O)[O];284.0688:[c]1[c]c([c][c]c1O[C])-c2c(c3[c]c([c][c]c3o2)[O])C(=O)[O];285.0482:[c]1[c]c([c][c]c1o)OC(c2[c]c(c(c([c]2)O[C])O[C])[O])=O;285.1169:[C]([C])OC(c1c([c])c([c][c])oc1-c2[c][c]c([c][c]2)O[C])=O;287.0426:[c]1[c]c([c][c]c1o)OC(c2[c]c(c(c([c]2)O[C])O[C])[O])=O;297.1006:[C]([C])OC(c1c2[c][c][c][c]c2oc1-c3[c][c]c([c][c]3)O[C])=O;451.1093:[c]([c][c]-c1c(c2[c]c([c][c]c2o1)OC(c3[c]c(c(c([c]3)O[C])O[C])O[C])=O)C(=O)[O])[c]O[C];452.1132:[c]([c][c]-c1c(c2[c]c([c][c]c2o1)OC(c3[c]c(c(c([c]3)O[C])O[C])O[C])=O)C(=O)[O])[c]O[C];453.1067:[c]([c][c]-c1c(c2[c]c([c][c]c2o1)OC(c3[c]c(c(c([c]3)O[C])O[C])O[C])=O)C(=O)[O])[c]O[C] 506.1576824119999 CNP0409654 C28H26O9 107.0492:[C7H7O]+;108.0524:[C7H7O]+H+;121.0648:[C8H7O+H]+H+;149.0599:[C9H7O2+H]+H+;150.0624:[C9H7O2+2H]+H+;167.067:[C9H11O3]+;210.0423:[C10H11O5-H]+;242.1063:[C15H11O3+2H]+H+;243.0335:[C13H8O5-H]+;267.0384:[C15H9O5-2H]+;268.0246:[C15H10O5-2H]+;269.0328:[C15H10O5-H]+;279.0911:[C18H15O3]+;283.0704:[C16H10O5]+H+;284.0688:[C16H10O5+H]+H+;285.0482:[C15H11O6-2H]+;285.1169:[C17H15O4+H]+H+;287.0426:[C15H11O6]+;297.1006:[C18H15O4+H]+H+;451.1093:[C24H19O9]+;452.1132:[C24H19O9]+H+;453.1067:[C24H19O9+H]+H+ UHFFFAOYSA AMVZGPPEBSPIDV 182.08318673476705 107.0492_549.5;108.0524_45.0;121.0648_37.5;149.0599_92.4;150.0624_13.2;167.067_13.0;210.0423_11.0;242.1063_17.5;243.0335_15.7;267.0384_14.0;268.0246_16.0;269.0328_14.7;279.0911_17.7;283.0704_25.0;284.0688_14.7;285.0482_30.0;285.1169_11.7;287.0426_25.0;297.1006_19.2;451.1093_299.7;452.1132_67.4;453.1067_147.4 22 52 671 671_CNP0409654 0.006161604355651498 0.5574105684058014 InChI=1S/C28H26O9/c29-13-19-25(33)26(34)27(35)28(37-19)36-18-12-15(11-10-14-6-2-1-3-7-14)20-21(24(18)32)23(31)17-9-5-4-8-16(17)22(20)30/h1-9,12,19,25-29,32-35H,10-11,13H2 1268.0;820.0;708.0;1784.0;1572.0;1684.0;1256.0;1932.0;1256.0;1056.0;1056.0;1156.0;2648.0;2132.0;1044.0;1256.0;1920.0;1392.0;1920.0;1324.0;1044.0;2648.0;1256.0;2648.0;1324.0;908.0;808.0 2 108.0524:[C]([C][O])([C]([O])[O])[O];148.0826:[C]1([C])[C]([C]([C]([C]O1)[O])[O])[O];150.0624:[C]([C][O])([C]([C]([C][O])[O])[O])[O];161.0962:[c]1[c][c][c]c([c]1)[C][C][c][c][c][O];210.0423:[c]1[c][c]c2c([c]1)C(c(c([c][c])C2=O)[c][O])=O;225.0237:[c]1[c][c]c2c([c]1)C(c([c]C2=O)c(c([c])[O])[O])=O;242.1063:[c]1[c][c][c]c([c]1)[C][C]c2[c]c(c([c]c2[C]=O)[O])[O];243.0335:[c]1[c][c]c2c([c]1)C(c([c]C2=O)c([c]O[C][O])[O])=O;265.0035:[c]1[c][c]c2c([c]1)C(c3c([c][c]c(c3[O])O[C][O])C2=O)=O;267.0384:[c]1[c][c]c2c([c]1)C(c3c([c][c]c(c3[O])O[C][O])C2=O)=O;268.0246:[c]1[c][c]c2c([c]1)C(c3c([c][c]c(c3[O])O[C][O])C2=O)=O;269.0328:[c]1[c][c]c2c([c]1)C(c3c([c][c]c(c3[O])O[C][O])C2=O)=O;279.0911:[c]1[c][c]c2c([c]1)C(c(c([c][C][C]c([c][c])[c])C2=O)[c][O])=O;283.0177:[c]1[c][c]c2c([c]1)C(c([c]C2=O)c(c([c])O[C]([C][O])[O])[O])=O;283.0704:c1([C])[c]c(c([c][c]1)[O])O[C]2[C]([C]([C]([C]([C][O])O2)[O])[O])[O];284.0688:[c]1[c][c]c2c([c]1)C(c3c(c([C])[c]c(c3[O])O[C][O])C2=O)=O;285.0482:c([c])(c([c][c][C]=O)[O])O[C]1[C]([C]([C]([C]([C][O])O1)[O])[O])[O];285.1169:[c]1[c][c][c]c([c]1)[C][C]c2[c]c(c([c][c]2)[O])O[C]O[C][C][O];287.0426:[c]1[c][c]c2c([c]1)C(c([c]C2=O)c([c]O[C]O[C][C][O])[O])=O;288.1281:[c]1[c][c][c]c([c]1)[C][C]c([c])c2[c]C(c3[c][c][c][c]c3C2=O)=O;297.1006:[C]([C])c1[c]c(c([c][c]1)[O])O[C]2[C]([C]([C]([C]([C][O])O2)[O])[O])[O];335.0264:c1([c])[c]C(c([c]C1=O)c([c]O[C]2[C]([C]([C]([C]([C][O])O2)[O])[O])[O])[O])=O;355.033:[c]1[c][c]c2c([c]1)C(c3c([c][c]c(c3[O])O[C]([C]([C]([C][O])[O])[O])[O])C2=O)=O;452.1132:[c]([c])c([c][c])[C][C]c1[c]c(c(c2c1C(c([c])[c]C2=O)=O)[O])O[C]3[C]([C]([C]([C]([C][O])O3)[O])[O])[O];453.1067:[c]1[c][c]c2c([c]1)C(c3c(c([C][C][c][c])[c]c(c3[O])O[C]4[C]([C]([C]([C]([C][O])O4)[O])[O])[O])C2=O)=O;454.1088:[c]1[c][c][c]c([c]1)[C][C]c2[c]c([c]c3c2C(c4[c][c][c][c]c4C3=O)=O)O[C]5[C]([C]([C]([C]O5)[O])[O])[O];455.1073:[c]1[c][c][c]c([c]1)[C][C]c2[c]c([c]c3c2C(c4[c][c][c][c]c4C3=O)=O)O[C]5[C]([C]([C]([C]O5)[O])[O])[O] 506.1576824119999 CNP0423431 C28H26O9 108.0524:[C3H5O4+2H]+H+;148.0826:[C6H10O4+H]+H+;150.0624:[C5H10O5]+;161.0962:[C11H10O+2H]+H+;210.0423:[C13H6O3]+;225.0237:[C13H6O4-H]+;242.1063:[C15H11O3+2H]+H+;243.0335:[C13H6O5]+H+;265.0035:[C15H7O5-2H]+;267.0384:[C15H7O5]+;268.0246:[C15H7O5]+H+;269.0328:[C15H7O5+H]+H+;279.0911:[C18H12O3+2H]+H+;283.0177:[C15H9O6-2H]+;283.0704:[C13H15O7]+;284.0688:[C16H9O5+2H]+H+;285.0482:[C12H13O8]+;285.1169:[C17H16O4]+H+;287.0426:[C15H10O6]+H+;288.1281:[C20H14O2+H]+H+;297.1006:[C14H17O7]+;335.0264:[C15H13O9-2H]+;355.033:[C18H13O8-2H]+;452.1132:[C24H22O9-2H]+;453.1067:[C24H22O9-H]+;454.1088:[C27H20O7-2H]+;455.1073:[C27H20O7-H]+ UHFFFAOYSA URROPCAHEBXDFB 178.705655839648 108.0524_45.0;148.0826_11.0;150.0624_13.2;161.0962_52.4;210.0423_11.0;225.0237_24.7;242.1063_17.5;243.0335_15.7;265.0035_25.0;267.0384_14.0;268.0246_16.0;269.0328_14.7;279.0911_17.7;283.0177_12.0;283.0704_25.0;284.0688_14.7;285.0482_30.0;285.1169_11.7;287.0426_25.0;288.1281_10.0;297.1006_19.2;335.0264_32.5;355.033_64.9;452.1132_67.4;453.1067_147.4;454.1088_37.5;455.1073_15.7 27 52 671 671_CNP0423431 0.006048256990511138 0.5554168840906643 InChI=1S/C28H26O9/c1-33-28-24(37-27(32)20-15-9-4-10-16-20)23(36-26(31)19-13-7-3-8-14-19)22(21(17-29)34-28)35-25(30)18-11-5-2-6-12-18/h2-16,21-24,28-29H,17H2,1H3 460.0;2132.0;1303.0;1639.0;720.0;1156.0;1256.0;2032.0;2120.0;1684.0;1584.0;1324.0;920.0;820.0;820.0;2132.0 2 107.0492:[c]1[c][c][c]c([c]1)[C]=O;108.0524:[c]1[c][c][c]c([c]1)[C][O];121.0648:[c]1[c][c][c]c([c]1)[C]O[C];149.0599:[c]1[c][c][c]c([c]1)C(=O)O[C][C];150.0624:[c]1[c][c][c]c([c]1)C(=O)O[C][C];167.067:[c]([c])c([c][c])C(=O)O[C][C][C][O];210.0423:[c]([c])c([c])C(=O)O[C][C]([C][O])O[C]O[C];279.0911:[c]1[c][c][c]c([c]1)C(=O)O[C]2[C]([C][C]([C][O])O[C]2O[C])[O];284.0688:[c]1[c][c][c]c([c]1)C(=O)O[C][C]([C][C][O])OC(c([c][c])[c])=O;287.0426:[c]1[c][c][c]c([c]1)C(=O)O[C][C]([C]([C][O])[O])OC([c][c][c])=O;297.1006:[c]1[c][c][c]c([c]1)C(=O)O[C]2[C]([C]([C]([C][O])O[C]2O[C])[O])[O];451.1093:[c]1[c][c][c]c([c]1)C(=O)O[C]2[C]([C]([C][O])O[C]([C]2OC(c3[c][c][c][c][c]3)=O)[O])OC([c][c][c])=O;452.1132:[c]1[c][c][c]c([c]1)C(=O)O[C]2[C]([C]([C][O])O[C]([C]2OC(c3[c][c][c][c][c]3)=O)[O])OC([c][c][c])=O;453.1067:[c]1[c][c][c]c([c]1)C(=O)O[C]2[C]([C]([C][O])O[C]([C]2OC(c3[c][c][c][c][c]3)=O)O[C])OC([c][c])=O;454.1088:[c]1[c][c][c]c([c]1)C(=O)O[C]2[C]([C])O[C][C]([C]2OC(c3[c][c][c][c][c]3)=O)OC(c4[c][c][c][c][c]4)=O;455.1073:[c]1[c][c][c]c([c]1)C(=O)O[C]2[C]([C])O[C][C]([C]2OC(c3[c][c][c][c][c]3)=O)OC(c4[c][c][c][c][c]4)=O 506.15768241199993 CNP0246510 C28H26O9 107.0492:[C7H5O+H]+H+;108.0524:[C7H5O+2H]+H+;121.0648:[C8H6O+2H]+H+;149.0599:[C9H7O2+H]+H+;150.0624:[C9H7O2+2H]+H+;167.067:[C9H9O3+H]+H+;210.0423:[C10H12O5-2H]+;279.0911:[C14H16O6-H]+;284.0688:[C16H14O5-2H]+;287.0426:[C15H13O6-2H]+;297.1006:[C14H16O7]+H+;451.1093:[C24H20O9-H]+;452.1132:[C24H20O9]+;453.1067:[C24H22O9-H]+;454.1088:[C27H20O7-2H]+;455.1073:[C27H20O7-H]+ UHFFFAOYSA BHQKQQXWEXIQMI 178.0664812648049 107.0492_549.5;108.0524_45.0;121.0648_37.5;149.0599_92.4;150.0624_13.2;167.067_13.0;210.0423_11.0;279.0911_17.7;284.0688_14.7;287.0426_25.0;297.1006_19.2;451.1093_299.7;452.1132_67.4;453.1067_147.4;454.1088_37.5;455.1073_15.7 16 52 671 671_CNP0246510 0.006045983705390264 0.5526772245413925 InChI=1S/C27H26N2O8/c1-12-23(33)21(14(3)30)25-22(24(12)34)27(4)18(37-25)10-16(31)20(26(27)35)13(2)28-11-19(32)29-15-8-6-7-9-17(15)36-5/h6-10,28,33-34H,11H2,1-5H3,(H,29,32) 1668.0;305.0;796.0;305.0;2132.0;765.0;865.0;348.0;1573.0;1672.0;1572.0;1320.0;1244.0;920.0;820.0;1256.0;1156.0;1160.0;753.0;653.0;960.0 2 107.0492:[c]1[c][c][c]c([c]1)O[C];108.0524:[c]1[c][c][c]c([c]1)O[C];148.0826:[c]1[c][c]c(c([c]1)O[C])N=[C][C];149.0599:[c]1[c][c]c([c][c]1)N=C([C][N])[O];150.0624:[c]1[c][c]c(c([c]1)O[C])N=[C][O];167.067:C([C])(=C(C([C])=O)[C]=O)[N][C][C][O];242.1063:[c]1[c][c]c(c([c]1)O[C])N=[C][C][N]C([C])=[C]C([C])=O;243.0335:C([C])(c1c([c]c(c2c1OC(=[C])C2([C])[C]=O)[O])[O])=O;268.0246:c1([C])[c]c(C([C])=O)c2c(c1[O])C([C])(C(=[C][C]=O)O2)[C]=O;269.0328:c1([C])[c]c(C([C])=O)c2c(c1[O])C([C])(C(=[C][C]=O)O2)[C]=O;283.0177:C([C])(c1c([c]c(c2c1OC3=[C]C([C]C(C32[C])=O)=O)[O])[O])=O;283.0704:c1([C])c([c]c2c(c1[O])C3([C])C(=[C]C(C(=[C][C])C3=O)=O)O2)[O];284.0688:c1([C])c([c]c2c(c1[O])C3([C])C(=[C]C(C(=[C][C])C3=O)=O)O2)[O];285.0482:C([C])(c1c([c]c(c2c1OC3=[C]C([C]C(C32[C])=O)=O)[O])[O])=O;285.1169:[c]1[c][c]c(c([c]1)O[C])N=C([C][N]C([C])=[C]C([C]([C])[C])=O)[O];287.0426:c1([C])c(c(C([C])=O)c2c(c1[O])C([C])(C(=[C][C]=O)O2)[C]=O)[O];297.1006:[c]([c][c][c]N=C([C][N]C([C])=C1C([C]=C([C]([C])C1=O)[O])=O)[O])[c];451.1093:C([C])(=C1C([C]=C2C([C])(c3c([c]c(c(C([C])=O)c3O2)[O])[O])C1=O)=O)[N][C]C(=Nc([c])[c]O[C])[O];452.1132:C([C])(=C1C([C]=C2C([C])(c3c([c]c(c(C([C])=O)c3O2)[O])[O])C1=O)=O)[N][C]C(=Nc([c])[c]O[C])[O];454.1088:[c]1[c][c]c([c][c]1)N=[C][C][N]C([C])=C2C([C]=C3C([C])(c4c(c([C])c(c(C([C])=O)c4O3)[O])[O])C2=O)=O;455.1073:[c]1[c][c]c([c][c]1)N=[C][C][N]C([C])=C2C([C]=C3C([C])(c4c(c([C])c(c(C([C])=O)c4O3)[O])[O])C2=O)=O 506.168915792 CNP0410093 C27H26N2O8 107.0492:[C7H7O]+;108.0524:[C7H7O]+H+;148.0826:[C9H8NO+H]+H+;149.0599:[C8H6N2O+2H]+H+;150.0624:[C8H8NO2]+;167.067:[C8H8NO3]+H+;242.1063:[C14H13N2O2]+H+;243.0335:[C13H9O5-2H]+;268.0246:[C15H10O5-2H]+;269.0328:[C15H10O5-H]+;283.0177:[C15H9O6-2H]+;283.0704:[C16H12O5-H]+;284.0688:[C16H12O5]+;285.0482:[C15H9O6]+;285.1169:[C16H17N2O3]+;287.0426:[C15H12O6-H]+;297.1006:[C16H15N2O4-2H]+;451.1093:[C23H20N2O8-H]+;452.1132:[C23H20N2O8]+;454.1088:[C26H20N2O6-2H]+;455.1073:[C26H20N2O6-H]+ UHFFFAOYSA HKEPJGYOLCFIIC 177.18814726060725 107.0492_549.5;108.0524_45.0;148.0826_11.0;149.0599_92.4;150.0624_13.2;167.067_13.0;242.1063_17.5;243.0335_15.7;268.0246_16.0;269.0328_14.7;283.0177_12.0;283.0704_25.0;284.0688_14.7;285.0482_30.0;285.1169_11.7;287.0426_25.0;297.1006_19.2;451.1093_299.7;452.1132_67.4;454.1088_37.5;455.1073_15.7 21 52 671 671_CNP0410093 0.0060307297097645365 0.5389985410268708 InChI=1S/C28H26O9/c1-15-18(37-28(30)24-19(31-2)8-7-9-20(24)32-3)11-10-17-25(29)21(36-26(15)17)12-16-13-22(33-4)27(35-6)23(14-16)34-5/h7-14H,1-6H3 1651.0;808.0;1836.0;908.0;2120.0;920.0;972.0;1072.0;348.0;1784.0;1772.0;1672.0;1572.0;1572.0;1784.0;1784.0;2648.0;1772.0;1256.0;1056.0;1056.0;2036.0 2 107.0492:[c]1[c][c]c([c][c]1)O[C];108.0524:[c]1[c][c]c([c][c]1)O[C];149.0599:c1([C])[c][c]c(c([c]1)O[C])O[C];150.0624:c1([C])[c][c]c(c([c]1)O[C])O[C];167.067:[c]1[c]c(c(c([c]1)O[C])O[C])O[C];210.0423:[c]1[c]c2C(C(=[C]c([c])[c])Oc2c([C])c1[O])=O;225.0237:[c]1[c]c2C(C(=[C][c][c])Oc2c([C])c1O[C]=O)=O;242.1063:[c]1[c]c2C(C(=[C]c([c])[c][c]O[C])Oc2c([C])[c]1)=O;243.0335:c1([C]=C2C([c][c]O2)=O)[c]c(c(c([c]1)O[C])O[C])[O];267.0384:[c]1[c]c2C(C(=[C][c])Oc2c([C])c1OC([c][c]O[C])=O)=O;268.0246:[c]1[c]c2C(C(=[C])Oc2c([C])c1OC([c]c([c])O[C])=O)=O;269.0328:[c]1[c][c]c(c(c1O[C])C(=O)Oc2[c][c][c]c([c]2)[O])O[C];283.0704:[c]1[c][c]c(c(c1O[C])C(=O)Oc2[c][c]c([C]=O)[c][c]2)O[C];284.0688:[c]1[c][c]c(c(c1O[C])C(=O)Oc2[c][c]c([C]=O)[c][c]2)O[C];285.0482:[c]1[c]c2C([C]Oc2c([C])c1OC(c([c]O[C])[c]O[C])=O)=O;285.1169:[c]1[c][c]c(c(c1O[C])C(=O)Oc2[c][c]c([C])[c]c2[C])O[C];287.0426:[c]1[c]c2C([C]Oc2c([C])c1OC(c([c]O[C])[c]O[C])=O)=O;288.1281:[c][c][c]c([c][C])O[C]=[C]c1[c]c(c(c([c]1)O[C])O[C])O[C];297.1006:[c]1[c]c2C(C(=[C]c3[c][c]c(c([c]3)O[C])O[C])Oc2c([C])[c]1)=O;451.1093:[c]1[c]c2C(C(=[C]c3[c]c(c(c([c]3)O[C])O[C])O[C])Oc2[c]c1OC(c([c]O[C])[c]O[C])=O)=O;452.1132:[c]1[c]c2C(C(=[C]c3[c]c(c(c([c]3)O[C])O[C])O[C])Oc2[c]c1OC(c([c]O[C])[c]O[C])=O)=O;453.1067:[c]1[c]c2C(C(=[C]c3[c]c(c(c([c]3)O[C])O[C])O[C])Oc2[c]c1OC(c([c]O[C])[c]O[C])=O)=O 506.15768241199993 CNP0321820 C28H26O9 107.0492:[C7H5O+H]+H+;108.0524:[C7H5O+2H]+H+;149.0599:[C9H8O2]+H+;150.0624:[C9H8O2+H]+H+;167.067:[C9H11O3]+;210.0423:[C13H8O3-2H]+;225.0237:[C13H7O4-2H]+;242.1063:[C15H11O3+2H]+H+;243.0335:[C13H9O5-2H]+;267.0384:[C15H9O5-2H]+;268.0246:[C15H10O5-2H]+;269.0328:[C15H11O5-2H]+;283.0704:[C16H11O5]+;284.0688:[C16H11O5]+H+;285.0482:[C15H11O6-2H]+;285.1169:[C17H14O4+2H]+H+;287.0426:[C15H11O6]+;288.1281:[C17H17O4+2H]+H+;297.1006:[C18H14O4+2H]+H+;451.1093:[C24H20O9-H]+;452.1132:[C24H20O9]+;453.1067:[C24H20O9]+H+ UHFFFAOYSA OIZPSMUSQTWBQZ 172.80276555627978 107.0492_549.5;108.0524_45.0;149.0599_92.4;150.0624_13.2;167.067_13.0;210.0423_11.0;225.0237_24.7;242.1063_17.5;243.0335_15.7;267.0384_14.0;268.0246_16.0;269.0328_14.7;283.0704_25.0;284.0688_14.7;285.0482_30.0;285.1169_11.7;287.0426_25.0;288.1281_10.0;297.1006_19.2;451.1093_299.7;452.1132_67.4;453.1067_147.4 22 52 671 671_CNP0321820 0.005942836246782264 0.5339978231571059 InChI=1S/C28H26O9/c1-33-22-10-16(11-23(34-2)27(22)36-4)17(12-24(32)35-3)25-18(29)13-19(30)26-20(31)14-21(37-28(25)26)15-8-6-5-7-9-15/h5-11,13-14,17,29-30H,12H2,1-4H3 1072.0;1572.0;2132.0;348.0;1056.0;1772.0;1684.0;1584.0;1324.0;1672.0;920.0;820.0;1584.0;1772.0 2 107.0492:[c]1[c][c][c]c([c]1)-[c]o;108.0524:[c]([c])c([c][c])-c([c])o;167.067:[c]1[c]c(c(c([c]1)O[C])O[C])O[C];210.0423:[C]([C]C(=O)O[C])c1c([c]c([c]c1o)[O])[O];225.0237:[c]([c])c([c])-c1[c]c(c2c([c]c([c]c2o1)[O])[O])=O;242.1063:[c]([c]c(c([c]O[C])O[C])O[C])[C][C]C(=O)O[C];279.0911:c1([c]c(c(c([c]1)O[C])O[C])[O])[C]([C]C(=O)O[C])[c][c][O];285.0482:[c]([c])-c1[c]c(c2c([c]c(c([C][C]C(=O)O[C])c2o1)[O])[O])=O;287.0426:[c]([c])-c1[c]c(c2c([c]c(c([C][C]C(=O)O[C])c2o1)[O])[O])=O;451.1093:[c]([c])[c]-c1[c]c(c2c([c]c(c([C]([C]C(=O)O[C])c3[c]c(c(c([c]3)O[C])O[C])[O])c2o1)[O])[O])=O;452.1132:[c]([c])[c]-c1[c]c(c2c([c]c(c([C]([C]C(=O)O[C])c3[c]c(c(c([c]3)O[C])O[C])[O])c2o1)[O])[O])=O;453.1067:[c]([c])-c1[c]c(c2c([c]c(c([C]([C]C(=O)O[C])c3[c]c(c(c([c]3)O[C])O[C])O[C])c2o1)[O])[O])=O;454.1088:[c]1[c][c][c]c([c]1)-c2[c]c(c3c([c][c]c([C]([C]C(=O)O[C])c4[c][c]c(c([c]4)O[C])O[C])c3o2)[O])=O;455.1073:[c]1[c][c][c]c([c]1)-c2[c]c(c3c([c][c]c([C]([C]C(=O)O[C])c4[c][c]c(c([c]4)O[C])O[C])c3o2)[O])=O 506.15768241199993 CNP0321655 C28H26O9 107.0492:[C7H5O+H]+H+;108.0524:[C7H5O+2H]+H+;167.067:[C9H11O3]+;210.0423:[C10H9O5]+H+;225.0237:[C13H7O4-2H]+;242.1063:[C12H16O5+H]+H+;279.0911:[C14H15O6]+;285.0482:[C15H11O6-2H]+;287.0426:[C15H11O6]+;451.1093:[C24H20O9-H]+;452.1132:[C24H20O9]+;453.1067:[C24H22O9-H]+;454.1088:[C27H20O7-2H]+;455.1073:[C27H20O7-H]+ UHFFFAOYSA BLPWODGCKVNVOC 171.1995369538131 107.0492_549.5;108.0524_45.0;167.067_13.0;210.0423_11.0;225.0237_24.7;242.1063_17.5;279.0911_17.7;285.0482_30.0;287.0426_25.0;451.1093_299.7;452.1132_67.4;453.1067_147.4;454.1088_37.5;455.1073_15.7 14 52 671 671_CNP0321655 0.005976959245773061 0.5339978231571059 InChI=1S/C28H26O9/c1-33-21-11-10-16(26(35-3)27(21)36-4)17(12-23(32)34-2)24-18(29)13-19(30)25-20(31)14-22(37-28(24)25)15-8-6-5-7-9-15/h5-11,13-14,17,29-30H,12H2,1-4H3 1072.0;1572.0;2132.0;348.0;1056.0;1772.0;1684.0;1584.0;1324.0;1672.0;920.0;820.0;1584.0;1772.0 2 107.0492:[c]1[c][c][c]c([c]1)-[c]o;108.0524:[c]([c])c([c][c])-c([c])o;167.067:[c]1[c][c]c(c(c1O[C])O[C])O[C];210.0423:[C]([C]C(=O)O[C])c1c([c]c([c]c1o)[O])[O];225.0237:[c]([c])c([c])-c1[c]c(c2c([c]c([c]c2o1)[O])[O])=O;242.1063:[C]([C]C(=O)O[C])[c]c(c(c([c])O[C])O[C])O[C];279.0911:[c]1[c]c([C]([C]C(=O)O[C])[c][c][O])c(c(c1[O])O[C])O[C];285.0482:[c]([c])-c1[c]c(c2c([c]c(c([C][C]C(=O)O[C])c2o1)[O])[O])=O;287.0426:[c]([c])-c1[c]c(c2c([c]c(c([C][C]C(=O)O[C])c2o1)[O])[O])=O;451.1093:[c]([c])[c]-c1[c]c(c2c([c]c(c([C]([C]C(=O)O[C])c3[c][c]c(c(c3O[C])O[C])[O])c2o1)[O])[O])=O;452.1132:[c]([c])[c]-c1[c]c(c2c([c]c(c([C]([C]C(=O)O[C])c3[c][c]c(c(c3O[C])O[C])[O])c2o1)[O])[O])=O;453.1067:[c]1[c]c([C]([C]C(=O)O[C])c2c([c]c(c3c([c]c(-[c][c])oc23)=O)[O])[O])c(c(c1O[C])O[C])O[C];454.1088:[c]1[c][c][c]c([c]1)-c2[c]c(c3c([c][c]c([C]([C]C(=O)O[C])c4[c][c][c]c(c4O[C])O[C])c3o2)[O])=O;455.1073:[c]1[c][c][c]c([c]1)-c2[c]c(c3c([c][c]c([C]([C]C(=O)O[C])c4[c][c][c]c(c4O[C])O[C])c3o2)[O])=O 506.15768241199993 CNP0401784 C28H26O9 107.0492:[C7H5O+H]+H+;108.0524:[C7H5O+2H]+H+;167.067:[C9H11O3]+;210.0423:[C10H9O5]+H+;225.0237:[C13H7O4-2H]+;242.1063:[C12H16O5+H]+H+;279.0911:[C14H15O6]+;285.0482:[C15H11O6-2H]+;287.0426:[C15H11O6]+;451.1093:[C24H20O9-H]+;452.1132:[C24H20O9]+;453.1067:[C24H22O9-H]+;454.1088:[C27H20O7-2H]+;455.1073:[C27H20O7-H]+ UHFFFAOYSA QNIJAOJFIQFZNC 171.1995369538131 107.0492_549.5;108.0524_45.0;167.067_13.0;210.0423_11.0;225.0237_24.7;242.1063_17.5;279.0911_17.7;285.0482_30.0;287.0426_25.0;451.1093_299.7;452.1132_67.4;453.1067_147.4;454.1088_37.5;455.1073_15.7 14 52 671 671_CNP0401784 0.005977667730598054 0.5339978231571059 InChI=1S/C28H26O9/c1-33-22-14-24(35-3)23(34-2)10-16(22)17(11-25(32)36-4)26-18(29)12-19(30)27-20(31)13-21(37-28(26)27)15-8-6-5-7-9-15/h5-10,12-14,17,29-30H,11H2,1-4H3 1072.0;1572.0;2132.0;348.0;1056.0;1772.0;1684.0;1584.0;1324.0;1672.0;920.0;820.0;1584.0;1772.0 2 107.0492:[c]1[c][c][c]c([c]1)-[c]o;108.0524:[c]([c])c([c][c])-c([c])o;167.067:[c]1[c]c(c([c]c1O[C])O[C])O[C];210.0423:[C]([C]C(=O)O[C])c1c([c]c([c]c1o)[O])[O];225.0237:[c]([c])c([c])-c1[c]c(c2c([c]c([c]c2o1)[O])[O])=O;242.1063:[C]([C]C(=O)O[C])[c]c([c]c([c]O[C])O[C])O[C];279.0911:c1([c]c(c([c]c1[O])O[C])O[C])[C]([C]C(=O)O[C])[c][c][O];285.0482:[c]([c])[C]([C]C(=O)O[C])c1c([c]c(c2c([c][c]oc12)=O)[O])[O];287.0426:[c]([c])[C]([C]C(=O)O[C])c1c([c]c(c2c([c][c]oc12)=O)[O])[O];451.1093:[c]([c])[c]-c1[c]c(c2c([c]c(c([C]([C]C(=O)O[C])c3[c]c(c([c]c3[O])O[C])O[C])c2o1)[O])[O])=O;452.1132:[c]([c])[c]-c1[c]c(c2c([c]c(c([C]([C]C(=O)O[C])c3[c]c(c([c]c3[O])O[C])O[C])c2o1)[O])[O])=O;453.1067:[c]([c])-c1[c]c(c2c([c]c(c([C]([C]C(=O)O[C])c3[c]c(c([c]c3O[C])O[C])O[C])c2o1)[O])[O])=O;454.1088:[c]1[c][c][c]c([c]1)-c2[c]c(c3c([c][c]c([C]([C]C(=O)O[C])c4[c]c(c([c][c]4)O[C])O[C])c3o2)[O])=O;455.1073:[c]1[c][c][c]c([c]1)-c2[c]c(c3c([c][c]c([C]([C]C(=O)O[C])c4[c]c(c([c][c]4)O[C])O[C])c3o2)[O])=O 506.15768241199993 CNP0401841 C28H26O9 107.0492:[C7H5O+H]+H+;108.0524:[C7H5O+2H]+H+;167.067:[C9H11O3]+;210.0423:[C10H9O5]+H+;225.0237:[C13H7O4-2H]+;242.1063:[C12H16O5+H]+H+;279.0911:[C14H15O6]+;285.0482:[C15H11O6-2H]+;287.0426:[C15H11O6]+;451.1093:[C24H20O9-H]+;452.1132:[C24H20O9]+;453.1067:[C24H22O9-H]+;454.1088:[C27H20O7-2H]+;455.1073:[C27H20O7-H]+ UHFFFAOYSA HNNWFYXKKDGTBC 171.1995369538131 107.0492_549.5;108.0524_45.0;167.067_13.0;210.0423_11.0;225.0237_24.7;242.1063_17.5;279.0911_17.7;285.0482_30.0;287.0426_25.0;451.1093_299.7;452.1132_67.4;453.1067_147.4;454.1088_37.5;455.1073_15.7 14 52 671 671_CNP0401841 0.005977138877530965 0.5303712437169382 InChI=1S/C27H26N2O8/c1-12-23(33)21(14(3)30)25-22(24(12)34)27(4)18(37-25)10-17(31)20(26(27)35)13(2)28-15-6-8-16(9-7-15)29-19(32)11-36-5/h6-10,28,33-34H,11H2,1-5H3,(H,29,32) 1668.0;796.0;610.0;1572.0;1056.0;1101.0;1048.0;765.0;665.0;2384.0;1651.0;2648.0;2548.0;1803.0;1244.0;920.0;820.0;1256.0;1156.0;1529.0;1160.0;753.0;653.0;960.0 2 107.0492:[c]1[c]c([c][c]c1[N])[N];108.0524:[c]([c])c([c][c])[N][C]=O;147.0806:[c]1[c]c([c][c]c1[N])[N]C([C])=[C];148.0826:[c]1[c][c][c][c]c1[N][C][C]O[C];149.0599:[c]1[c]c([c][c]c1[N]C([C])=O)[N];150.0624:[c]1[c][c][c][c]c1[N]C([C][O])=O;162.1002:[c][c]c([c][c])[N]C([C])=[C]C([C])=O;167.067:c1([C])c(c([C][C])c([c]c1[O])[O])[O];242.1063:[c]1[c]c([c][c]c1[N]C([C]O[C])=O)[N]C([C])=[C][C][C];243.0335:C([C])(c1c([c]c(c2c1OC(=[C])C2([C])[C]=O)[O])[O])=O;268.0246:c1([C])[c]c(C([C])=O)c2c(c1[O])C([C])(C(=[C][C]=O)O2)[C]=O;269.0328:c1([C])[c]c(C([C])=O)c2c(c1[O])C([C])(C(=[C][C]=O)O2)[C]=O;279.0911:[c]1[c]c([c][c][c]1)[N]C([C])=C2C([C]=C3C([C])([c][c]O3)C2=O)=O;283.0177:C([C])(c1c([c]c(c2c1OC3=[C]C([C]C(C32[C])=O)=O)[O])[O])=O;283.0704:c1([C])c([c]c2c(c1[O])C3([C])C(=[C]C(C(=[C][C])C3=O)=O)O2)[O];284.0688:c1([C])c([c]c2c(c1[O])C3([C])C(=[C]C(C(=[C][C])C3=O)=O)O2)[O];285.0482:C([C])(c1c([c]c(c2c1OC3=[C]C([C]C(C32[C])=O)=O)[O])[O])=O;285.1169:[c]1[c]c([c][c]c1[N]C([C]O[C])=O)[N]C([C])=[C]C([C]([C])[C])=O;287.0426:c1([C])c(c(C([C])=O)c2c(c1[O])C([C])(C(=[C][C]=O)O2)[C]=O)[O];297.1006:[c]1[c]c([c][c]c1[N][C]=O)[N]C([C])=C2C([C]=C([C]([C])C2=O)[O])=O;451.1093:[c]([c][c][N]C([C])=C1C([C]=C2C([C])(c([c][O])c(c(C([C])=O)[c][O])O2)C1=O)=O)[c][N]C([C]O[C])=O;452.1132:[c]([c][c][N]C([C])=C1C([C]=C2C([C])(c([c][O])c(c(C([C])=O)[c][O])O2)C1=O)=O)[c][N]C([C]O[C])=O;454.1088:[c]1[c]c([c][c]c1[N]C([C])=O)[N]C([C])=C2C([C]=C3C([C])(c4c(c([C])[c]c(C([C])=O)c4O3)[O])C2=O)=O;455.1073:[c]1[c]c([c][c]c1[N]C([C])=O)[N]C([C])=C2C([C]=C3C([C])(c4c(c([C])[c]c(C([C])=O)c4O3)[O])C2=O)=O 506.168915792 CNP0413281 C27H26N2O8 107.0492:[C6H6N2]+H+;108.0524:[C6H5NO]+H+;147.0806:[C9H9N2+H]+H+;148.0826:[C9H10NO]+;149.0599:[C8H7N2O+H]+H+;150.0624:[C8H7NO2]+H+;162.1002:[C10H9NO+2H]+H+;167.067:[C9H8O3+2H]+H+;242.1063:[C14H15N2O2-H]+;243.0335:[C13H9O5-2H]+;268.0246:[C15H10O5-2H]+;269.0328:[C15H10O5-H]+;279.0911:[C17H12NO3]+H+;283.0177:[C15H9O6-2H]+;283.0704:[C16H12O5-H]+;284.0688:[C16H12O5]+;285.0482:[C15H9O6]+;285.1169:[C16H17N2O3]+;287.0426:[C15H12O6-H]+;297.1006:[C16H13N2O4]+;451.1093:[C23H21N2O8-2H]+;452.1132:[C23H21N2O8-H]+;454.1088:[C26H20N2O6-2H]+;455.1073:[C26H20N2O6-H]+ UHFFFAOYSA ABZKSKVHBLDAPQ 170.03685670689333 107.0492_549.5;108.0524_45.0;147.0806_179.8;148.0826_11.0;149.0599_92.4;150.0624_13.2;162.1002_12.2;167.067_13.0;242.1063_17.5;243.0335_15.7;268.0246_16.0;269.0328_14.7;279.0911_17.7;283.0177_12.0;283.0704_25.0;284.0688_14.7;285.0482_30.0;285.1169_11.7;287.0426_25.0;297.1006_19.2;451.1093_299.7;452.1132_67.4;454.1088_37.5;455.1073_15.7 24 52 671 671_CNP0413281 0.005935406898809756 0.5295280215564099 InChI=1S/C23H30N4O5S2/c1-4-8-32-21(31)27-20-26-18-13(10-17(30)25-19-24-7-9-33-19)22(2)6-5-16(29)23(3,12-28)15(22)11-14(18)34-20/h4,7,9,13,15-16,28-29H,1,5-6,8,10-12H2,2-3H3,(H,24,25,30)(H,26,27,31) 1882.0;1756.0;1001.0;1392.0;796.0;1044.0;1882.0;708.0;808.0;908.0;808.0;1509.0;2021.0 2 57.0705:[C]([C])[C][C];210.0423:[C](=[C])[C]OC(=Nc1nc([C])c([C])s1)[O];225.0237:[c]1[c]nc(N=C([C][C][c]c([C])s)[O])s1;267.0384:[c]1[c]nc(N=C([C][C]c2c([C])sc(n2)[N])[O])s1;284.0688:[C](=[C])[C]OC(=Nc([n])s[c][C][C]C([C])([C][O])[C][O])[O];285.1169:[C]1[C][C](C([C])([C][O])[C]C1([C])[C][C]C(=Nc([n])s)[O])[O];291.0394:[c]1[c]nc(N=C([C][C]2c3c([C][C][C]2[C])s[c]n3)[O])s1;297.1006:[C](=[C])[C]OC(=Nc1n[c]c([C][C]C([C])([C][O])[C][O])s1)[O];335.0264:[C](=[C])[C]OC(=Nc1nc([C][C]C(=Nc2n[c][c]s2)[O])[c]s1)[O];451.1093:[C]1[C][C](C([C])([C][O])[C]2[C]c3c([C]([C]C(=Nc4n[c][c]s4)[O])[C]12)nc(N=C([O])[O])s3)[O];452.1132:[C]1[C][C](C([C])([C][O])[C]2[C]c3c([C]([C]C(=Nc4n[c][c]s4)[O])[C]12)nc(N=C([O])[O])s3)[O];454.1088:[C](=[C])[C]OC(=Nc1nc2[C]([C]C(=Nc3n[c][c]s3)[O])C4([C])[C][C][C][C]([C])[C]4[C]c2s1)[O];455.1073:[C](=[C])[C]OC(=Nc1nc2[C]([C]C(=Nc3n[c][c]s3)[O])C4([C])[C][C][C][C]([C])[C]4[C]c2s1)[O] 506.16576206 CNP0032132 C23H30N4O5S2 57.0705:[C4H7+H]+H+;210.0423:[C9H9N2O2S]+H+;225.0237:[C9H8N2OS2]+H+;267.0384:[C10H8N4OS2+2H]+H+;284.0688:[C12H17N2O4S-H]+;285.1169:[C13H20N2O3S]+H+;291.0394:[C13H12N3OS2]+H+;297.1006:[C13H17N2O4S]+;335.0264:[C13H12N4O3S2-H]+;451.1093:[C19H22N4O5S2]+H+;452.1132:[C19H22N4O5S2+H]+H+;454.1088:[C22H24N4O3S2-2H]+;455.1073:[C22H24N4O3S2-H]+ UHFFFAOYSA HHGPKFSSODVALX 169.7665199430126 57.0705_64.9;210.0423_11.0;225.0237_24.7;267.0384_14.0;284.0688_14.7;285.1169_11.7;291.0394_10.0;297.1006_19.2;335.0264_32.5;451.1093_299.7;452.1132_67.4;454.1088_37.5;455.1073_15.7 13 52 671 671_CNP0032132 0.005888524135137748 0.5235871484577649 InChI=1S/C28H26O9/c1-15-25(16-7-10-20(31-2)22(11-16)32-3)26(29)19-9-8-18(14-21(19)36-15)37-28(30)17-12-23(33-4)27(35-6)24(13-17)34-5/h7-14H,1-6H3 1156.0;808.0;1068.0;908.0;1520.0;460.0;1268.0;960.0;960.0;348.0;460.0;1772.0;2396.0;2296.0;1784.0;2196.0;1268.0;1168.0;1080.0;1068.0;1168.0;1268.0 2 107.0492:[c]1[c][c][c]c([c]1)O[C];108.0524:[c]1[c][c][c]c([c]1)O[C];121.0648:[c]1[c][c][c]c([c]1)o[c][C];147.0806:[c]1[c]c([c]c([c]1)O[C])-[c][c][C];149.0599:[c]1[c]c([c]c(c1O[C])O[C])-[c];150.0624:[c]1[c]c([c]c(c1O[C])O[C])-[c];167.067:[c]1[c]c(c(c([c]1)O[C])O[C])O[C];210.0423:c1([c]c(c(c([c]1)O[C])O[C])O[C])C(=O)[O];225.0237:[c]1[c]c([c]c2c1c(c(c([C])o2)-[c][c])=O)O[C]=O;242.1063:[c]1[c][c][c]c2c1c(c(c([C])o2)-c([c])[c][c]O[C])=O;268.0246:[c]1[c]c([c]c([c]1)o)OC(c2[c][c]c(c([c]2)O[C])O[C])=O;269.0328:[c]1[c]c([c]c([c]1)o)OC(c2[c][c]c(c([c]2)O[C])O[C])=O;279.0911:[c]1[c][c][c][c]c1c(c([c][C])-c2[c][c]c(c([c]2)O[C])O[C])=O;283.0704:[c]1[c]c([c][c]c1c=O)OC(c2[c][c]c(c([c]2)O[C])O[C])=O;284.0688:[c]1[c]c([c][c]c1c=O)OC(c2[c][c]c(c([c]2)O[C])O[C])=O;285.0482:[c]1[c]c([c]c([c]1)o)OC(c2[c]c(c(c([c]2)O[C])O[C])[O])=O;285.1169:[c]1[c]c([c]c([c]1)oc([C])[c]-c2[c][c]c(c([c]2)O[C])O[C])[O];287.0426:[c]1[c]c([c]c([c]1)o)OC(c2[c]c(c(c([c]2)O[C])O[C])[O])=O;297.1006:[c]1[c][c][c]c2c1c(c(c([C])o2)-c3[c][c]c(c([c]3)O[C])O[C])=O;451.1093:[c]1[c]c([c]c(c1c([c]-[c][c]c([c]O[C])O[C])=O)o)OC(c2[c]c(c(c([c]2)O[C])O[C])O[C])=O;452.1132:[c]1[c]c([c]c(c1c([c]-[c][c]c([c]O[C])O[C])=O)o)OC(c2[c]c(c(c([c]2)O[C])O[C])O[C])=O;453.1067:[c]1[c]c([c]c(c1c([c]-[c][c]c([c]O[C])O[C])=O)o)OC(c2[c]c(c(c([c]2)O[C])O[C])O[C])=O 506.1576824119999 CNP0405490 C28H26O9 107.0492:[C7H5O+H]+H+;108.0524:[C7H5O+2H]+H+;121.0648:[C8H6O+2H]+H+;147.0806:[C10H8O+2H]+H+;149.0599:[C9H9O2]+;150.0624:[C9H9O2]+H+;167.067:[C9H11O3]+;210.0423:[C10H11O5-H]+;225.0237:[C13H7O4-2H]+;242.1063:[C15H11O3+2H]+H+;268.0246:[C15H10O5-2H]+;269.0328:[C15H10O5-H]+;279.0911:[C18H15O3]+;283.0704:[C16H10O5]+H+;284.0688:[C16H10O5+H]+H+;285.0482:[C15H11O6-2H]+;285.1169:[C17H15O4+H]+H+;287.0426:[C15H11O6]+;297.1006:[C18H15O4+H]+H+;451.1093:[C24H21O9-2H]+;452.1132:[C24H21O9-H]+;453.1067:[C24H21O9]+ UHFFFAOYSA LIRUBZQHWQAHNX 167.86187786493028 107.0492_549.5;108.0524_45.0;121.0648_37.5;147.0806_179.8;149.0599_92.4;150.0624_13.2;167.067_13.0;210.0423_11.0;225.0237_24.7;242.1063_17.5;268.0246_16.0;269.0328_14.7;279.0911_17.7;283.0704_25.0;284.0688_14.7;285.0482_30.0;285.1169_11.7;287.0426_25.0;297.1006_19.2;451.1093_299.7;452.1132_67.4;453.1067_147.4 22 52 671 671_CNP0405490 0.0059365199220364675 0.5075784834727297 InChI=1S/C27H26N2O8/c1-12-23(33)21(14(3)30)25-22(24(12)34)27(4)18(37-25)10-17(31)20(26(27)35)13(2)28-11-19(32)29-15-6-8-16(36-5)9-7-15/h6-10,28,33-34H,11H2,1-5H3,(H,29,32) 1668.0;305.0;796.0;305.0;2132.0;1048.0;865.0;348.0;1365.0;2648.0;2548.0;1803.0;1244.0;920.0;820.0;1256.0;1156.0;1160.0;753.0;653.0;960.0 2 107.0492:[c]1[c][c][c][c]c1O[C];108.0524:[c]1[c][c][c][c]c1O[C];148.0826:[c]1[c]c([c][c]c1O[C])[N][C][C];149.0599:[c]1[c]c([c][c][c]1)[N]C([C][N])=O;150.0624:[c]1[c]c([c][c]c1O[C])[N][C]=O;167.067:C([C])(=C(C([C])=O)[C]=O)[N][C][C]=O;242.1063:[c]1[c]c([c][c]c1O[C])[N]C([C][N]C([C])=[C][C][C])=O;243.0335:C([C])(c1c([c]c(c2c1OC(=[C])C2([C])[C]=O)[O])[O])=O;268.0246:c1([C])[c]c(C([C])=O)c2c(c1[O])C([C])(C(=[C][C]=O)O2)[C]=O;269.0328:c1([C])[c]c(C([C])=O)c2c(c1[O])C([C])(C(=[C][C]=O)O2)[C]=O;283.0177:C([C])(c1c([c]c(c2c1OC3=[C]C([C]C(C32[C])=O)=O)[O])[O])=O;283.0704:c1([C])c([c]c2c(c1[O])C3([C])C(=[C]C(C(=[C][C])C3=O)=O)O2)[O];284.0688:c1([C])c([c]c2c(c1[O])C3([C])C(=[C]C(C(=[C][C])C3=O)=O)O2)[O];285.0482:C([C])(c1c([c]c(c2c1OC3=[C]C([C]C(C32[C])=O)=O)[O])[O])=O;285.1169:[c]1[c]c([c][c]c1O[C])[N]C([C][N]C([C])=[C]C([C]([C])[C])=O)=O;287.0426:c1([C])c(c(C([C])=O)c2c(c1[O])C([C])(C(=[C][C]=O)O2)[C]=O)[O];297.1006:[c][c]c([c][c])[N]C([C][N]C([C])=C1C([C]=C([C]([C])C1=O)[O])=O)=O;451.1093:[c]([c][c][N]C([C][N]C([C])=C1C([C]=C2C([C])(c([c][O])c(c(C([C])=O)[c][O])O2)C1=O)=O)=O)[c]O[C];452.1132:[c]([c][c][N]C([C][N]C([C])=C1C([C]=C2C([C])(c([c][O])c(c(C([C])=O)[c][O])O2)C1=O)=O)=O)[c]O[C];454.1088:[c]1[c]c([c][c][c]1)[N]C([C][N]C([C])=C2C([C]=C3C([C])(c4c(c([C])[c]c(C([C])=O)c4O3)[O])C2=O)=O)=O;455.1073:[c]1[c]c([c][c][c]1)[N]C([C][N]C([C])=C2C([C]=C3C([C])(c4c(c([C])[c]c(C([C])=O)c4O3)[O])C2=O)=O)=O 506.168915792 CNP0406464 C27H26N2O8 107.0492:[C7H7O]+;108.0524:[C7H7O]+H+;148.0826:[C9H10NO]+;149.0599:[C8H6N2O+2H]+H+;150.0624:[C8H8NO2]+;167.067:[C8H7NO3+H]+H+;242.1063:[C14H15N2O2-H]+;243.0335:[C13H9O5-2H]+;268.0246:[C15H10O5-2H]+;269.0328:[C15H10O5-H]+;283.0177:[C15H9O6-2H]+;283.0704:[C16H12O5-H]+;284.0688:[C16H12O5]+;285.0482:[C15H9O6]+;285.1169:[C16H17N2O3]+;287.0426:[C15H12O6-H]+;297.1006:[C16H15N2O4-2H]+;451.1093:[C23H21N2O8-2H]+;452.1132:[C23H21N2O8-H]+;454.1088:[C26H20N2O6-2H]+;455.1073:[C26H20N2O6-H]+ UHFFFAOYSA NJOLNJOQWCPPMF 162.72950482175327 107.0492_549.5;108.0524_45.0;148.0826_11.0;149.0599_92.4;150.0624_13.2;167.067_13.0;242.1063_17.5;243.0335_15.7;268.0246_16.0;269.0328_14.7;283.0177_12.0;283.0704_25.0;284.0688_14.7;285.0482_30.0;285.1169_11.7;287.0426_25.0;297.1006_19.2;451.1093_299.7;452.1132_67.4;454.1088_37.5;455.1073_15.7 21 52 671 671_CNP0406464 0.005850000021440186 0.5059652023086694 InChI=1S/C21H30O14/c1-6-3-7(23)4-8(32-2)10(6)20(31)34-18-9(5-22)33-21(17(30)16(18)29)35-19-14(27)12(25)11(24)13(26)15(19)28/h3-4,9,11-19,21-30H,5H2,1-2H3 1592.0;808.0;908.0;1784.0;808.0;708.0;820.0;720.0;696.0;460.0;1044.0;1584.0;1584.0;2132.0;908.0;808.0;1256.0;1068.0;808.0;1784.0 2 107.0492:c1([C])[c]c([c][c][c]1)[O];108.0524:c1([C])[c]c([c][c][c]1)[O];121.0648:c1([C])[c][c][c]c([c]1)O[C];148.0826:[C]1([C][C]([C]([C][C]1[O])[O])[O])[O];149.0599:c1([C])[c][c][c]c(c1[C]=O)O[C];150.0624:[C]([C]([C]([C][O])[O])[O])([C][O])[O];167.067:c1([C])[c]c([c]c(c1[C]=O)O[C])[O];210.0423:[c]1[c]c([c]c(c1C(=O)O[C][C][O])O[C])[O];242.1063:c([C])([c])c(c([c])O[C])C(=O)O[C]([C][C][O])[C][O];267.0384:[c]1[c]c([c]c(c1C(=O)O[C]([C]([C][O])[O])[C][O])O[C])[O];279.0911:c1([C])[c]c([c]c(c1C(=O)O[C]([C][C])[C]([C][O])[O])O[C])[O];283.0704:c1([C])[c]c([c]c(c1C(=O)O[C]([C]([C][O])[O])[C][O])O[C])[O];285.0482:[c]([c]c([c]C(=O)O[C]1[C]([C][O])O[C][C]([C]1[O])[O])O[C])[O];285.1169:[C]([C][O])O[C]([C]([C][O])[O])O[C]([C]([C][O])[O])[C]([C][O])[O];288.1281:[c]([C])c(c([c])O[C])C(=O)O[C]1[C]([C][O])O[C][C]([C]1[O])[O];297.1006:c1([C])[c]c([c]c(c1C(=O)O[C]2[C]O[C][C]([C]2[O])[O])O[C])[O];451.1093:[c]([c]c([c]C(=O)O[C]1[C]([C][O])O[C]([C]([C]1[O])[O])O[C]2[C]([C]([C]([C]([C]2[O])[O])[O])[O])[O])[O])[O];452.1132:[c]([c]c([c]C(=O)O[C]1[C]([C][O])O[C]([C]([C]1[O])[O])O[C]2[C]([C]([C]([C]([C]2[O])[O])[O])[O])[O])[O])[O];454.1088:c1([C])[c][c][c]c(c1C(=O)O[C]2[C]O[C]([C]([C]2[O])[O])O[C]3[C]([C]([C]([C]([C]3[O])[O])[O])[O])[O])O[C];455.1073:c1([C])[c][c][c]c(c1C(=O)O[C]2[C]O[C]([C]([C]2[O])[O])O[C]3[C]([C]([C]([C]([C]3[O])[O])[O])[O])[O])O[C] 506.1635556399999 CNP0154489 C21H30O14 107.0492:[C7H5O+H]+H+;108.0524:[C7H5O+2H]+H+;121.0648:[C8H7O+H]+H+;148.0826:[C6H10O4+H]+H+;149.0599:[C9H8O2]+H+;150.0624:[C5H10O5]+;167.067:[C9H9O3+H]+H+;210.0423:[C10H9O5]+H+;242.1063:[C12H15O5+2H]+H+;267.0384:[C12H13O7-2H]+;279.0911:[C14H15O6]+;283.0704:[C13H16O7-H]+;285.0482:[C12H15O8-2H]+;285.1169:[C10H18O9+2H]+H+;288.1281:[C13H17O7+2H]+H+;297.1006:[C14H16O7]+H+;451.1093:[C17H23O14]+;452.1132:[C17H23O14]+H+;454.1088:[C20H24O12-2H]+;455.1073:[C20H24O12-H]+ UHFFFAOYSA XJOKJGJIQOUXDC 162.21228737949755 107.0492_549.5;108.0524_45.0;121.0648_37.5;148.0826_11.0;149.0599_92.4;150.0624_13.2;167.067_13.0;210.0423_11.0;242.1063_17.5;267.0384_14.0;279.0911_17.7;283.0704_25.0;285.0482_30.0;285.1169_11.7;288.1281_10.0;297.1006_19.2;451.1093_299.7;452.1132_67.4;454.1088_37.5;455.1073_15.7 20 52 671 671_CNP0154489 0.005871232300976217 0.4935065449402768 InChI=1S/C28H27ClN2O5/c1-33-24-13-18-9-10-30-23(21(18)15-26(24)35-3)12-19-14-25(34-2)27(36-4)16-22(19)31-28(32)11-17-5-7-20(29)8-6-17/h5-10,13-16H,11-12H2,1-4H3,(H,31,32) 1672.0;908.0;1784.0;1529.0;1051.0;1630.0;1672.0;753.0;653.0;1772.0;1572.0;1784.0;1585.0;1585.0;1729.0;920.0;820.0;1784.0;2548.0;2448.0;808.0 2 107.0492:[c]1[c][c]c([c][c]1)O[C];108.0524:[c][c]c([c])[C]C(=[N])[O];121.0648:[c]1[c]c([c][c][c]1)[C][C][O];148.0826:[c]1[c]c([c][c]O[C])[c]c([C])n1;149.0599:c1([C])[c]c(c([c][c]1)O[C])O[C];150.0624:c1([C])[c]c(c([c][c]1)O[C])O[C];162.1002:[c]1[c]c([c])c([c][c]O[C])c([C])n1;167.067:[c]([c]c(c([c])O[C])O[C])N=[C][O];210.0423:[c]1[c]c2[c]c(c([c]c2c([C][c][c])n1)O[C])[O];242.1063:[c]1[c][c]c([c])c([C]c2[c]c(c([c][c]2)O[C])O[C])n1;279.0911:[c]1[c]c2[c][c]c([c]c2c([C][c][c]c([c]O[C])O[C])n1)O[C];283.0704:[c]1[c]c([c][c]c1Cl)[C]C(=Nc([c])c([C][c]n[c][c])[c])[O];284.0688:[c]1[c]c([c][c]c1Cl)[C]C(=Nc([c])c([C][c]n[c][c])[c])[O];285.0482:[c]1[c]c([c][c]c1Cl)[C][C]=Nc2[c]c(c([c][c]2)O[C])O[C];285.1169:[c]1[c][c][c]c([C]c2[c]c(c([c]c2N=C([C])[O])O[C])O[C])n1;287.0426:[c]1[c]c([c][c]c1Cl)[C]C(=Nc2[c]c(c([c][c]2)[O])O[C])[O];297.1006:[c]1[c]c(c([c]c1[c][C]c2[c]c(c([c][c]2)O[C])O[C])O[C])O[C];451.1093:[c]1[c]c([c][c]c1Cl)[C]C(=Nc2[c]c(c([c]c2[C][c]c3[c]c(c([c][c]3)[O])O[C])O[C])O[C])[O];452.1132:[c]1[c]c([c][c]c1Cl)[C]C(=Nc2[c]c(c([c]c2[C][c]c3[c]c(c([c][c]3)[O])O[C])O[C])O[C])[O];454.1088:[c]1[c]c([c][c]c1Cl)[C][C]=Nc2[c]c(c([c]c2[C]c3c4[c]c([c][c]c4[c][c]n3)O[C])O[C])O[C];455.1073:[c]1[c]c([c][c]c1Cl)[C][C]=Nc2[c]c(c([c]c2[C]c3c4[c]c([c][c]c4[c][c]n3)O[C])O[C])O[C] 506.160849644 CNP0337541 C28H27ClN2O5 107.0492:[C7H4O+2H]+H+;108.0524:[C6H6NO]+;121.0648:[C8H7O+H]+H+;148.0826:[C9H8NO+H]+H+;149.0599:[C9H10O2-H]+;150.0624:[C9H10O2]+;162.1002:[C10H9NO+2H]+H+;167.067:[C8H9NO3]+;210.0423:[C13H10NO2-2H]+;242.1063:[C15H13NO2+2H]+H+;279.0911:[C17H15NO3-2H]+;283.0704:[C16H13ClN2O-H]+;284.0688:[C16H13ClN2O]+;285.0482:[C16H13ClNO2-H]+;285.1169:[C16H15N2O3+H]+H+;287.0426:[C15H12ClNO3-2H]+;297.1006:[C18H18O4-H]+;451.1093:[C25H22ClNO5]+;452.1132:[C25H22ClNO5]+H+;454.1088:[C27H21ClN2O3-2H]+;455.1073:[C27H21ClN2O3-H]+ UHFFFAOYSA VVNHPLOFHCYVFK 158.21804568029964 107.0492_549.5;108.0524_45.0;121.0648_37.5;148.0826_11.0;149.0599_92.4;150.0624_13.2;162.1002_12.2;167.067_13.0;210.0423_11.0;242.1063_17.5;279.0911_17.7;283.0704_25.0;284.0688_14.7;285.0482_30.0;285.1169_11.7;287.0426_25.0;297.1006_19.2;451.1093_299.7;452.1132_67.4;454.1088_37.5;455.1073_15.7 21 52 671 671_CNP0337541 0.005774783213780135 0.4844223483171233 InChI=1S/C21H30O14/c1-2-8-18(31-5-9-17(28)30-4-3-21(8,9)29)35-20-16(27)14(25)13(24)11(34-20)7-33-19-15(26)12(23)10(22)6-32-19/h2,5,8,10-16,18-20,22-27,29H,1,3-4,6-7H2 1504.0;1244.0;1268.0;1056.0;820.0;1068.0;360.0;708.0;460.0;1056.0;1056.0;1256.0;1156.0;808.0;1256.0 2 107.0492:[C](=[C])[C]C([C])([C]=[C])[O];108.0524:[C]([C][O])([C]([O])[O])[O];148.0826:[C]1([C])[C]([C]([C]([C]O1)[O])[O])[O];149.0599:[C](=[C])[C][C]1[C][C]OC(C1=[C])=O;150.0624:[C]1([C]O[C]([C]([C]1[O])[O])[O])[O];167.067:[C](=[C])[C]C1([C][C]OC(C1=[C])=O)[O];210.0423:[C](=[C])[C]1[C](O[C]=C2C(=O)O[C][C]C12[O])[O];283.0704:[C](=[C])[C]1[C](O[C]=C2C(=O)O[C][C]C12[O])O[C][C]([C][O])[O];285.0482:[C]1[C]C2([C][C](O[C]=C2C(=O)O1)O[C][C]([C]([C][O])[O])[O])[O];288.1281:[C](=[C])[C]1[C](O[C]=[C]C1([C])[O])O[C]2[C]([C]([C]([C]O2)[O])[O])[O];297.1006:[C](=[C])[C]1[C](O[C]=C2C(=O)O[C][C]C12[O])O[C]([C][O])O[C][C];451.1093:C1(=[C]O[C]([C][C]1[O])O[C]2[C]([C]([C]([C]([C]O[C]3[C]([C]([C]([C]O3)[O])[O])[O])O2)[O])[O])[O])C(=O)[O];452.1132:C1(=[C]O[C]([C][C]1[O])O[C]2[C]([C]([C]([C]([C]O[C]3[C]([C]([C]([C]O3)[O])[O])[O])O2)[O])[O])[O])C(=O)[O];454.1088:[C](=[C])[C]1[C](O[C]=C2C(=O)O[C][C]C12[O])O[C]3[C]([C]([C]([C]([C]O[C]([C][O])O[C][C])O3)[O])[O])[O];455.1073:[C](=[C])[C]1[C](O[C]=C2C(=O)O[C][C]C12[O])O[C]3[C]([C]([C]([C]([C]O[C]([C][O])O[C][C])O3)[O])[O])[O] 506.1635556399999 CNP0355450 C21H30O14 107.0492:[C7H8O-H]+;108.0524:[C3H5O4+2H]+H+;148.0826:[C6H10O4+H]+H+;149.0599:[C9H8O2]+H+;150.0624:[C5H9O5]+H+;167.067:[C9H10O3]+H+;210.0423:[C10H11O5-H]+;283.0704:[C13H16O7-H]+;285.0482:[C12H15O8-2H]+;288.1281:[C13H17O7+2H]+H+;297.1006:[C14H17O7]+;451.1093:[C17H23O14]+;452.1132:[C17H23O14]+H+;454.1088:[C20H24O12-2H]+;455.1073:[C20H24O12-H]+ UHFFFAOYSA AQIOUKAPNHMCRS 155.30565505240054 107.0492_549.5;108.0524_45.0;148.0826_11.0;149.0599_92.4;150.0624_13.2;167.067_13.0;210.0423_11.0;283.0704_25.0;285.0482_30.0;288.1281_10.0;297.1006_19.2;451.1093_299.7;452.1132_67.4;454.1088_37.5;455.1073_15.7 15 52 671 671_CNP0355450 0.0057387337298423135 0.4796675255401513 InChI=1S/C29H22N4O5/c34-26-24-21(11-15-13-30-19-7-3-1-5-17(15)19)32-29(18-6-2-4-8-20(18)31-28(29)36)25(24)27(35)33(26)16-9-10-22-23(12-16)38-14-37-22/h1-10,12-13,21,24-25,30,32H,11,14H2,(H,31,36) 1757.0;1125.0;1225.0;1977.0;1363.0;1977.0;1573.0;1549.0;1158.0;1934.0;1834.0;1324.0;1158.0;1201.0;1877.0;1920.0;1920.0;1409.0 2 107.0492:[c]1[c][c][c]c([c]1)O[C];108.0524:[c]1[c][c][c]c([c]1)O[C];121.0648:c1([C][C][N])[c]n[c]c1[c];147.0806:[c]([c])c1c([c])c([C][C][N])[c]n1;150.0624:[c]1[c]c([c]c([c]1)O[C])[N][C]=O;167.067:[c]1[c][c]c2c([C][C][C][C])[c]nc2[c]1;225.0237:[c]1[c][c]c2c([c]1)N=C([C]2[C]3[C]C([N]C3=O)=O)[O];242.1063:[c]1[c][c]c2c([C][C][C]3[C]C([N]C3=O)=O)[c]nc2[c]1;243.0335:[c]1[c]c([c]c2c1O[C]O2)N3C([C]([C][N])[C]C3=O)=O;279.0911:[c]1[c][c]c2c([C][C]([C]3[C]C(N([c][c])C3=O)=O)[N])[c]nc2[c]1;283.0704:[c]1[c]c([c]c2c1O[C]O2)N3C([C]4[C]([C][c])[N][C][C]4C3=O)=O;284.0688:[c]1[c]c([c]c2c1O[C]O2)N3C([C]4[C]([C][c])[N][C][C]4C3=O)=O;285.0482:[c]1[c]c([c]c2c1O[C]O2)N3C([C]4[C][N][C]([C]4C3=O)[C][O])=O;285.1169:[c]1[c][c]c2c([C][C]3[C][C][C](c4[c][c][c][c]c4[N])[N]3)[c]nc2[c]1;297.1006:[c]1[c][c]c2c([C][C]3[C]([C]([C]=O)[C](C(=[N])[O])[N]3)[C]=O)[c]nc2[c]1;451.1093:[c]1[c][c]c2c([c]1)N=C([C]2[C]3[C]([C][C]c4[c]n[c]c4[c])C(N(c5[c][c]c6c([c]5)O[C]O6)C3=O)=O)[O];452.1132:[c]1[c][c]c2c([c]1)N=C([C]2[C]3[C]([C][C]c4[c]n[c]c4[c])C(N(c5[c][c]c6c([c]5)O[C]O6)C3=O)=O)[O];453.1067:[c]1[c][c]c2c([c]1)N=C(C23[C]4[C]([C]([C]c5[c]n[c][c]5)[N]3)C(N(c6[c][c]c7c([c]6)O[C]O7)C4=O)=O)[O] 506.1590198039999 CNP0376982 C29H22N4O5 107.0492:[C7H5O+H]+H+;108.0524:[C7H5O+2H]+H+;121.0648:[C7H7N2+H]+H+;147.0806:[C9H9N2+H]+H+;150.0624:[C8H5NO2+2H]+H+;167.067:[C12H11N-2H]+;225.0237:[C12H7N2O3-2H]+;242.1063:[C14H11N2O2+2H]+H+;243.0335:[C12H9N2O4-2H]+;279.0911:[C16H13N3O2]+;283.0704:[C15H11N2O4]+;284.0688:[C15H11N2O4]+H+;285.0482:[C14H10N2O5-H]+;285.1169:[C19H16N3-H]+;297.1006:[C16H13N3O3+H]+H+;451.1093:[C26H18N3O5-H]+;452.1132:[C26H18N3O5]+;453.1067:[C25H18N4O5-H]+ UHFFFAOYSA BLTYSATYRVZWPM 153.78126034063493 107.0492_549.5;108.0524_45.0;121.0648_37.5;147.0806_179.8;150.0624_13.2;167.067_13.0;225.0237_24.7;242.1063_17.5;243.0335_15.7;279.0911_17.7;283.0704_25.0;284.0688_14.7;285.0482_30.0;285.1169_11.7;297.1006_19.2;451.1093_299.7;452.1132_67.4;453.1067_147.4 18 52 671 671_CNP0376982 0.0057830574788808875 0.4726165375655001 InChI=1S/C27H27N2O6P/c1-20(36(33,34-21-12-4-2-5-13-21)35-22-14-6-3-7-15-22)28-25(30)18-10-11-19-29-26(31)23-16-8-9-17-24(23)27(29)32/h2-9,12-17,20H,10-11,18-19H2,1H3,(H,28,30) 653.0;765.0;896.0;970.0;1101.0;1572.0;1101.0;783.0;908.0;1672.0;1572.0;1324.0;883.0;1145.0;808.0 2 57.0705:[C]([C][C])[C];148.0826:[c]1[c][c][c]c([c]1)C([N][C][C])=O;150.0624:[C]([C])[C]N1C(c([c])[c]C1=O)=O;162.1002:[c]1[c][c][c]c([c]1)C([N][C][C][C])=O;210.0423:[c]1[c][c][c]c([c]1)O[P]([C]([C])N=[C][O])=O;225.0237:[c]1[c][c][c]c([c]1)OP([C]([C])N=[C][O])(=O)[O];242.1063:[c]1[c][c][c]c([c]1)O[P]([C]([C])N=C([C][C])[O])=O;279.0911:[c]1[c][c][c]c([c]1)O[P]([C]([C])N=C([C][C][C][C][N])[O])=O;285.0482:[c]1[c][c][c]c([c]1)OP([C]([C])N=[C])(=O)Oc2[c][c][c][c][c]2;285.1169:[c]1[c][c][c]c([c]1)OP([C]([C])N=C([C][C][C][C])[O])(=O)[O];287.0426:[c]1[c][c][c]c([c]1)OP([C]N=[C][O])(=O)Oc2[c][c][c][c][c]2;297.1006:[c]1[c][c][c]c([c]1)OP([C]([C])N=C([C][C][C][C][N])[O])(=O)[O];451.1093:[c]1[c][c][c]c([c]1)OP([C]N=C([C][C][C][C]N2C(c3[c][c][c][c]c3C2=O)=O)[O])(=O)O[c][c][c];452.1132:[c]1[c][c][c]c([c]1)OP([C]N=C([C][C][C][C]N2C(c3[c][c][c][c]c3C2=O)=O)[O])(=O)O[c][c][c];453.1067:[c]1[c][c][c]c([c]1)OP([C]([C])N=C([C][C][C][C]N2C(c3[c][c][c][c]c3C2=O)=O)[O])(=O)O[c][c] 506.1606732139999 CNP0030477 C27H27N2O6P 57.0705:[C4H8]+H+;148.0826:[C9H8NO+H]+H+;150.0624:[C8H7NO2]+H+;162.1002:[C10H10NO+H]+H+;210.0423:[C9H10NO3P-H]+;225.0237:[C9H10NO4P-2H]+;242.1063:[C11H14NO3P+2H]+H+;279.0911:[C13H18N2O3P-2H]+;285.0482:[C15H13NO3P-H]+;285.1169:[C13H18NO4P+H]+H+;287.0426:[C14H12NO4P-2H]+;297.1006:[C13H18N2O4P]+;451.1093:[C23H21N2O6P-H]+;452.1132:[C23H21N2O6P]+;453.1067:[C23H23N2O6P-H]+ UHFFFAOYSA NBVLEFIYPXNKHD 151.52071577663202 57.0705_64.9;148.0826_11.0;150.0624_13.2;162.1002_12.2;210.0423_11.0;225.0237_24.7;242.1063_17.5;279.0911_17.7;285.0482_30.0;285.1169_11.7;287.0426_25.0;297.1006_19.2;451.1093_299.7;452.1132_67.4;453.1067_147.4 15 52 671 671_CNP0030477 0.0057269364961253025 0.466368287317824 InChI=1S/C21H30O14/c1-7-4-10(24)21(35-20-17(30)15(28)13(26)9(6-23)33-20)2-3-31-18(11(7)21)34-19-16(29)14(27)12(25)8(5-22)32-19/h2-4,8-9,11-20,22-23,25-30H,5-6H2,1H3 1320.0;1268.0;1268.0;1168.0;708.0;820.0;720.0;708.0;920.0;1068.0;1856.0;1756.0;908.0;808.0;1268.0;1168.0;1056.0;1256.0 2 107.0492:C1([C])=[C]C([C]([C])[C]1)=O;108.0524:[C]([C][O])([C]([O])[O])[O];121.0648:[C]=[C][C]1C([C]=C([C])[C]1)=O;148.0826:[C]1([C])[C]([C]([C]([C]O1)[O])[O])[O];149.0599:[C]1=[C][C]2C([C]=C([C])[C]2[C]O1)=O;150.0624:[C]([C][O])([C]([C]([C][O])[O])[O])[O];167.067:[C]1=[C]C2(C([C]=C([C])[C]2[C]O1)=O)[O];210.0423:[C]1=[C]C2(C([C]=C([C])[C]2[C](O1)O[C][O])=O)[O];267.0384:[C]1=[C]C2(C([C]=C([C])[C]2[C](O1)O[C]([C]([C][O])[O])[O])=O)[O];279.0911:[C]=[C]C1(C([C]=C([C])[C]1)=O)O[C]2[C]([C]([C]([C]([C])O2)[O])[O])[O];283.0704:[C]=[C]C1(C([C]=[C][C]1)=O)O[C]2[C]([C]([C]([C]([C][O])O2)[O])[O])[O];285.0482:[C]1=[C]C([C]=O)([C][C]O1)O[C]2[C]([C]([C]([C]([C][O])O2)[O])[O])[O];288.1281:C1([C])=[C]C([C]([C]1[C])O[C]2[C]([C]([C]([C]([C][O])O2)[O])[O])[O])=O;297.1006:[C]1=[C][C]2C([C]=C([C])[C]2[C](O1)O[C]3[C]([C]([C]([C]O3)[O])[O])[O])=O;451.1093:[C](=[C][C]([C]=O)O[C]1[C]([C]([C]([C]([C][O])O1)[O])[O])[O])O[C]O[C]2[C]([C]([C]([C]([C][O])O2)[O])[O])[O];452.1132:[C](=[C][C]([C]=O)O[C]1[C]([C]([C]([C]([C][O])O1)[O])[O])[O])O[C]O[C]2[C]([C]([C]([C]([C][O])O2)[O])[O])[O];454.1088:[C]1=[C]C2(C([C]=C([C])[C]2[C](O1)O[C]3[C]([C]([C]([C]O3)[O])[O])[O])=O)O[C]4[C]([C]([C]([C]([C])O4)[O])[O])[O];455.1073:[C]1=[C]C2(C([C]=C([C])[C]2[C](O1)O[C]3[C]([C]([C]([C]O3)[O])[O])[O])=O)O[C]4[C]([C]([C]([C]([C])O4)[O])[O])[O] 506.1635556399998 CNP0121290 C21H30O14 107.0492:[C7H6O]+H+;108.0524:[C3H5O4+2H]+H+;121.0648:[C8H7O+H]+H+;148.0826:[C6H10O4+H]+H+;149.0599:[C9H8O2]+H+;150.0624:[C5H10O5]+;167.067:[C9H8O3+2H]+H+;210.0423:[C10H9O5]+H+;267.0384:[C12H13O7-2H]+;279.0911:[C14H16O6-H]+;283.0704:[C13H15O7]+;285.0482:[C12H15O8-2H]+;288.1281:[C13H17O7+2H]+H+;297.1006:[C14H16O7]+H+;451.1093:[C17H25O14-2H]+;452.1132:[C17H25O14-H]+;454.1088:[C20H24O12-2H]+;455.1073:[C20H24O12-H]+ UHFFFAOYSA VIEGIQFDBMKKSH 149.51752867963333 107.0492_549.5;108.0524_45.0;121.0648_37.5;148.0826_11.0;149.0599_92.4;150.0624_13.2;167.067_13.0;210.0423_11.0;267.0384_14.0;279.0911_17.7;283.0704_25.0;285.0482_30.0;288.1281_10.0;297.1006_19.2;451.1093_299.7;452.1132_67.4;454.1088_37.5;455.1073_15.7 18 52 671 671_CNP0121290 0.005654605986069103 0.4394644949895046 InChI=1S/C28H29NO6S/c1-15-18(4)34-25-17(3)26-22(12-21(15)25)16(2)20(28(33)35-26)10-11-24(30)29-23(27(31)32)14-36-13-19-8-6-5-7-9-19/h5-9,12,23H,10-11,13-14H2,1-4H3,(H,29,30)(H,31,32)/p-1 1161.0;1224.0;1101.0;1224.0;613.0;2032.0;2132.0;1572.0;1672.0;1044.0;1156.0;1455.0;1355.0;348.0;2296.0;1256.0;1060.0;1365.0;1256.0;1532.0 2 107.0492:c1([C])c([C])o[c]c1[c];108.0524:[C]([C][c][c][C])C(=[N])[O-];121.0648:c1([C])c([C])oc([c][C])[c]1;147.0806:c1([C])c([C])oc(c([C])[c][c])[c]1;148.0826:c1([C])c([C])oc(c([C])[c][c])[c]1;149.0599:c1([C])c([C])c(=O)oc([c][C])[c]1;150.0624:c1([C])c([C])c(=O)oc([c][C])[c]1;167.067:[C]([C][c][c][C])C(=N[C]C(=O)[O])[O-];210.0423:[C]([C]c([c][C])c(=O)o)C(=N[C]C(=O)[O])[O-];242.1063:c1([C])c([C])oc2c([C])c3c([c]c12)c([C])[c]c(=O)o3;268.0246:[C]([C][c]c(=O)o)C(=N[C]([C]S[C][c][c])C(=O)[O])[O-];269.0328:[C]([C]c([c][C])c(=O)o)C(=N[C]([C]S[C])C(=O)[O])[O-];279.0911:[c]1[c][c][c]c([c]1)[C]S[C][C](C(=O)[O])N=C([C][C][c])[O-];283.0704:[C]([C][c]c(=O)oc1c([C])c2c([c][c]1)c([C])c([C])o2)C(=[N])[O-];284.0688:[c]1[c][c][c]c([c]1)[C]S[C][C]([C]=O)N=C([C][C][c][c][C])[O-];285.0482:[c]1[c][c][c]c([c]1)[C]S[C][C]([C]=O)N=C([C][C][c]c=O)[O-];285.1169:[C]([C]c1c([C])c2[c]c3[c]c([C])oc3c([C])c2oc1=O)[C][O-];297.1006:[C]([C]c1c([C])c2[c]c3c([C])c([C])oc3c([C])c2oc1=O)[C][O-];451.1093:[c]1[c][c][c]c([c]1)[C]S[C][C](C(=O)[O])N=C([C][C]c2c([C])c3[c][c]c(c([C])c3oc2=O)o)[O-];452.1132:[c]1[c][c][c]c([c]1)[C]S[C][C](C(=O)[O])N=C([C][C]c2c([C])c3[c][c]c(c([C])c3oc2=O)o)[O-] 506.16428219591 CNP0042472 C28H28NO6S- 107.0492:[C7H7O]+;108.0524:[C6H7NO-H]+;121.0648:[C8H9O]+;147.0806:[C10H9O+H]+H+;148.0826:[C10H9O+2H]+H+;149.0599:[C9H8O2]+H+;150.0624:[C9H8O2+H]+H+;167.067:[C8H9NO3]+;210.0423:[C9H9NO5-H]+;242.1063:[C15H13O3]+H+;268.0246:[C11H11NO5S-H]+;269.0328:[C11H13NO5S-2H]+;279.0911:[C14H15NO3S+H]+H+;283.0704:[C16H14NO4-H]+;284.0688:[C16H16NO2S-2H]+;285.0482:[C15H13NO3S-2H]+;285.1169:[C17H14O4+2H]+H+;297.1006:[C18H17O4]+;451.1093:[C24H22NO6S-H]+;452.1132:[C24H22NO6S]+ UHFFFAOYSA ZQJVCDTZVBJKPI 140.8921811797527 107.0492_549.5;108.0524_45.0;121.0648_37.5;147.0806_179.8;148.0826_11.0;149.0599_92.4;150.0624_13.2;167.067_13.0;210.0423_11.0;242.1063_17.5;268.0246_16.0;269.0328_14.7;279.0911_17.7;283.0704_25.0;284.0688_14.7;285.0482_30.0;285.1169_11.7;297.1006_19.2;451.1093_299.7;452.1132_67.4 20 52 671 671_CNP0042472 0.005554017455094171 0.4385710448910542 InChI=1S/C27H26N2O8/c1-3-34-20(30)14-19-21(24(31)35-4-2)27(17-12-8-9-13-18(17)29-26(27)33)22(23(28)37-19)25(32)36-15-16-10-6-5-7-11-16/h5-13H,3-4,14-15,28H2,1-2H3,(H,29,33) 360.0;360.0;1191.0;796.0;1060.0;1932.0;1651.0;1551.0;1365.0;920.0;1572.0;1144.0;1256.0;960.0;796.0;696.0 2 107.0492:[c]1[c][c][c]c([c]1)[C][O];108.0524:[c]1[c][c][c]c([c]1)[C][O];121.0648:[c]1[c][c][c]c([c]1)[C]O[C];149.0599:[c]1[c][c][c]c([c]1)[C]OC([C])=O;150.0624:[c]([c])c([c])[C]OC([C]=[C][N])=O;162.1002:[c]1[c][c][c]c([c]1)[C]O[C][C]=[C][N];167.067:[C]([C])O[C][C][C]=[C]C(=O)O[C][C];210.0423:[C]([C])OC([C]C(=[C]C(=O)O[C][C])O[C])=O;242.1063:[C]([C])OC([C]C(=[C]C(=O)O[C][C])OC(=[C])[N])=O;243.0335:[c]1[c][c]c2c([c]1)N=C([C]2C(=C([N])[O])C(=O)O[C])[O];279.0911:[c]1[c][c][c]c([c]1)[C]OC([C][C]2c3[c][c][c][c]c3N=C2[O])=O;283.0704:[C]([C])OC(C1=[C]OC(=[C]C21c3[c][c][c][c]c3N=C2[O])[N])=O;284.0688:[C]([C])OC(C1=[C]OC(=[C]C21c3[c][c][c][c]c3N=C2[O])[N])=O;297.1006:[C]([C])OC(C1=C([C])OC(=[C]C21c3[c][c][c][c]c3N=C2[O])[N])=O;451.1093:[c]1[c][c][c]c([c]1)[C]OC(C2=C([N])OC([C]C(=O)[O])=C(C(=O)[O])C32c4[c][c][c][c]c4N=C3[O])=O;452.1132:[C]([C])OC(C1=C([C]C(=O)O[C])OC(=C(C(=O)O[C][c][c][c])C21c3[c][c][c][c]c3N=C2[O])[N])=O 506.168915792 CNP0371829 C27H26N2O8 107.0492:[C7H7O]+;108.0524:[C7H7O]+H+;121.0648:[C8H7O+H]+H+;149.0599:[C9H7O2+H]+H+;150.0624:[C8H7NO2]+H+;162.1002:[C10H9NO+2H]+H+;167.067:[C9H12O3-H]+;210.0423:[C10H11O5-H]+;242.1063:[C11H14NO5+H]+H+;243.0335:[C12H9N2O4-2H]+;279.0911:[C17H12NO3]+H+;283.0704:[C15H12N2O4-H]+;284.0688:[C15H12N2O4]+;297.1006:[C16H14N2O4-H]+;451.1093:[C23H16N2O8+2H]+H+;452.1132:[C23H20N2O8]+ UHFFFAOYSA QFPDVUSXTMCLDE 140.60574135450824 107.0492_549.5;108.0524_45.0;121.0648_37.5;149.0599_92.4;150.0624_13.2;162.1002_12.2;167.067_13.0;210.0423_11.0;242.1063_17.5;243.0335_15.7;279.0911_17.7;283.0704_25.0;284.0688_14.7;297.1006_19.2;451.1093_299.7;452.1132_67.4 16 52 671 671_CNP0371829 0.005574211760116488 0.393406427485324 InChI=1S/C28H26O9/c1-33-22-13-24(35-3)23(34-2)11-18(22)19(12-25(31)36-4)26-21(30)10-9-17-27(32)20(14-37-28(17)26)15-5-7-16(29)8-6-15/h5-11,13-14,19,29-30H,12H2,1-4H3 1056.0;1060.0;2132.0;1256.0;2132.0;1651.0;348.0;1672.0;1772.0;2648.0;2548.0;1672.0;920.0;820.0;2648.0;1772.0;1584.0;1672.0;1572.0 2 107.0492:[c]1[c]c([c][c]c1[O])-[c];108.0524:[c]([c][c]-[c][c])c([c])[O];149.0599:[c]1[c]c([c][c]c1[O])-c([c]o)[c];167.067:[c]1[c]c(c([c]c1O[C])O[C])O[C];210.0423:[c][c]c([c])-c1[c]oc2c([c][c]c([c]2)[O])c1=O;225.0237:[c]([c][c]-c1[c]oc2c([c][c]c([c]2)[O])c1=O)[c][O];242.1063:[C]([C]C(=O)O[C])[c]c([c]c([c]O[C])O[C])O[C];268.0246:[c]1[c]c2c(c([c]oc2c([C]([C]C(=O)O[C])[c])c1[O])-[c])=O;269.0328:[c]1[c]c2c([c][c]oc2c([C]([C]C(=O)O[C])[c][c])c1[O])=O;279.0911:c1([c]c(c([c]c1[O])O[C])O[C])[C]([C]C(=O)O[C])[c][c][O];283.0704:[c]1[c]c2c(c([c]oc2c([C][C]C(=O)O[C])c1[O])-c([c])[c])=O;284.0688:[c]1[c]c2c(c([c]oc2c([C][C]C(=O)O[C])c1[O])-c([c])[c])=O;285.1169:[c]1[c][c][c]c([C]([C])c2[c]c(c([c]c2O[C])O[C])O[C])c1[O];287.0426:[c]1[c]c(c=O)c(c([C]([C]C(=O)O[C])[c]c([c])O[C])c1[O])o;288.1281:[c]1[c][c][c]c([C]([C])c2[c]c(c([c]c2O[C])O[C])O[C])c1[O];452.1132:[c]([c][c]-c1[c]oc([c]c1=O)c([C]([C]C(=O)O[C])c2[c]c(c([c]c2O[C])O[C])O[C])[c][O])[c][O];453.1067:[c]([c][c]-c1[c]oc([c]c1=O)c([C]([C]C(=O)O[C])c2[c]c(c([c]c2O[C])O[C])O[C])[c][O])[c][O];454.1088:[c]1[c]c([c][c][c]1)-c2[c]oc3c([c][c]c(c3[C]([C]C(=O)O[C])c4[c]c(c([c][c]4)O[C])O[C])[O])c2=O;455.1073:[c]1[c]c([c][c][c]1)-c2[c]oc3c([c][c]c(c3[C]([C]C(=O)O[C])c4[c]c(c([c][c]4)O[C])O[C])[O])c2=O 506.15768241199993 CNP0189373 C28H26O9 107.0492:[C7H5O+H]+H+;108.0524:[C7H5O+2H]+H+;149.0599:[C9H6O2+2H]+H+;167.067:[C9H11O3]+;210.0423:[C13H7O3-H]+;225.0237:[C13H7O4-2H]+;242.1063:[C12H16O5+H]+H+;268.0246:[C15H10O5-2H]+;269.0328:[C15H11O5-2H]+;279.0911:[C14H15O6]+;283.0704:[C16H12O5-H]+;284.0688:[C16H12O5]+;285.1169:[C17H17O4]+;287.0426:[C15H13O6-2H]+;288.1281:[C17H17O4+2H]+H+;452.1132:[C24H22O9-2H]+;453.1067:[C24H22O9-H]+;454.1088:[C27H20O7-2H]+;455.1073:[C27H20O7-H]+ UHFFFAOYSA TYNYCSOSLCJTDP 126.1259789823641 107.0492_549.5;108.0524_45.0;149.0599_92.4;167.067_13.0;210.0423_11.0;225.0237_24.7;242.1063_17.5;268.0246_16.0;269.0328_14.7;279.0911_17.7;283.0704_25.0;284.0688_14.7;285.1169_11.7;287.0426_25.0;288.1281_10.0;452.1132_67.4;453.1067_147.4;454.1088_37.5;455.1073_15.7 19 52 671 671_CNP0189373 0.00541207309050319 0.3887476882867937 InChI=1S/C28H29NO6S/c1-15-19(10-11-23(30)29-22(27(31)32)12-13-36-4)28(33)35-25-16(2)26-21(14-20(15)25)24(17(3)34-26)18-8-6-5-7-9-18/h5-9,14,22H,10-13H2,1-4H3,(H,29,30)(H,31,32)/p-1 1161.0;1572.0;1068.0;1101.0;1672.0;653.0;2648.0;713.0;1672.0;1044.0;1156.0;1596.0;1496.0;796.0;1180.0;1508.0;1629.0 2 107.0492:[c]([C])c1[c][c]c([C])o1;108.0524:[C]([C][c][c][C])C(=[N])[O-];121.0648:[c]([C])c1c([c])[c]c([C])o1;147.0806:[c]([c])[c]-c1c([C])oc([c][C])[c]1;149.0599:[C]([C][C](C(=O)[O])[N])S[C];150.0624:c1([C])c([C])c(=O)oc([c][C])[c]1;167.067:[C]([C][c][c][C])C(=N[C]C(=O)[O])[O-];210.0423:[C]([C]c([c][C])c(=O)o)C(=N[C]C(=O)[O])[O-];242.1063:c1([C])c([C])c(=O)oc2c([C])c3c([c]c12)[c]c([C])o3;269.0328:[C]([C]c([c][C])c(=O)o)C(=N[C]([C][C][S])C(=O)[O])[O-];279.0911:[c]1[c][c][c]c([c]1)-c2c([C])oc3c([C])c(c([c]c23)[c])oc=O;283.0704:[C]([C]c1c([C])c2[c][c]c(c([C])c2oc1=O)o[c][C])C(=[N])[O-];285.1169:[C]([C]c1c([C])c2[c]c3[c]c([C])oc3c([C])c2oc1=O)[C][O-];288.1281:[c]1[c][c][c]c([c]1)-c2c([C])oc3c([C])[c]c([c]c23)c([C])[c]c=O;297.1006:[C]([C]c1c([C])c2[c]c3[c]c([C])oc3c([C])c2oc1=O)C(=[N])[O-];451.1093:[c]([c])[c]-c1c([C])oc2c([C])c3c([c]c12)c([C])c([C][C]C(=N[C]([C][C][S])C(=O)[O])[O-])c(=O)o3;452.1132:[c]([c])[c]-c1c([C])oc2c([C])c3c([c]c12)c([C])c([C][C]C(=N[C]([C][C][S])C(=O)[O])[O-])c(=O)o3 506.1642821959099 CNP0085774 C28H28NO6S- 107.0492:[C7H6O]+H+;108.0524:[C6H7NO-H]+;121.0648:[C8H7O+H]+H+;147.0806:[C10H8O+2H]+H+;149.0599:[C5H9NO2S+H]+H+;150.0624:[C9H8O2+H]+H+;167.067:[C8H9NO3]+;210.0423:[C9H9NO5-H]+;242.1063:[C15H12O3+H]+H+;269.0328:[C11H13NO5S-2H]+;279.0911:[C18H12O3+2H]+H+;283.0704:[C16H14NO4-H]+;285.1169:[C17H14O4+2H]+H+;288.1281:[C20H15O2]+H+;297.1006:[C17H14NO4]+H+;451.1093:[C24H22NO6S-H]+;452.1132:[C24H22NO6S]+ UHFFFAOYSA FPRHIGVMHOSUTH 124.63238863613098 107.0492_549.5;108.0524_45.0;121.0648_37.5;147.0806_179.8;149.0599_92.4;150.0624_13.2;167.067_13.0;210.0423_11.0;242.1063_17.5;269.0328_14.7;279.0911_17.7;283.0704_25.0;285.1169_11.7;288.1281_10.0;297.1006_19.2;451.1093_299.7;452.1132_67.4 17 52 671 671_CNP0085774 0.005377360958325412 0.3795702513592767 InChI=1S/C28H26O9/c1-33-22-12-10-17(27(35-3)28(22)36-4)19(13-23(31)34-2)24-21(30)11-9-18-25(32)20(14-37-26(18)24)15-5-7-16(29)8-6-15/h5-12,14,19,29-30H,13H2,1-4H3 1056.0;1060.0;1256.0;2132.0;1651.0;348.0;1672.0;1772.0;2648.0;1672.0;2548.0;920.0;820.0;2648.0;1772.0;1584.0;1672.0;1572.0 2 107.0492:[c]1[c]c([c][c]c1[O])-[c];108.0524:[c]([c][c]-[c][c])c([c])[O];149.0599:[c]1[c]c([c][c]c1[O])-c([c]o)[c];167.067:[c]1[c][c]c(c(c1O[C])O[C])O[C];210.0423:[c][c]c([c])-c1[c]oc2c([c][c]c([c]2)[O])c1=O;225.0237:[c]([c][c]-c1[c]oc2c([c][c]c([c]2)[O])c1=O)[c][O];242.1063:[C]([C]C(=O)O[C])[c]c(c(c([c])O[C])O[C])O[C];268.0246:[c]1[c]c2c(c([c]oc2c([C]([C]C(=O)O[C])[c])c1[O])-[c])=O;269.0328:[c]1[c]c2c(c([c]oc2c([C][C]C(=O)O[C])c1[O])-[c][c])=O;279.0911:[c]1[c]c([C]([C]C(=O)O[C])[c][c][O])c(c(c1[O])O[C])O[C];283.0704:[c]1[c]c2c([c][c]oc2c([C]([C]C(=O)O[C])[c][c][c])c1[O])=O;284.0688:[c]1[c]c2c([c][c]oc2c([C]([C]C(=O)O[C])[c][c][c])c1[O])=O;285.1169:[c]1[c][c][c]c([C]([C])c2[c][c]c(c(c2O[C])O[C])O[C])c1[O];288.1281:[c]1[c][c][c]c([C]([C])c2[c][c]c(c(c2O[C])O[C])O[C])c1[O];452.1132:[c]([c][c]-c1[c]oc2c([c][c]c(c2[C]([C]C(=O)O[C])[c]c(c([c]O[C])O[C])O[C])[O])c1=O)[c][O];453.1067:[c]([c][c]-c1[c]oc2c([c][c]c(c2[C]([C]C(=O)O[C])[c]c(c([c]O[C])O[C])O[C])[O])c1=O)[c][O];454.1088:[c]1[c]c([c][c][c]1)-c2[c]oc3c([c][c]c(c3[C]([C]C(=O)O[C])c4[c][c][c]c(c4O[C])O[C])[O])c2=O;455.1073:[c]1[c]c([c][c][c]1)-c2[c]oc3c([c][c]c(c3[C]([C]C(=O)O[C])c4[c][c][c]c(c4O[C])O[C])[O])c2=O 506.15768241199993 CNP0200269 C28H26O9 107.0492:[C7H5O+H]+H+;108.0524:[C7H5O+2H]+H+;149.0599:[C9H6O2+2H]+H+;167.067:[C9H11O3]+;210.0423:[C13H7O3-H]+;225.0237:[C13H7O4-2H]+;242.1063:[C12H16O5+H]+H+;268.0246:[C15H10O5-2H]+;269.0328:[C15H11O5-2H]+;279.0911:[C14H15O6]+;283.0704:[C16H12O5-H]+;284.0688:[C16H12O5]+;285.1169:[C17H17O4]+;288.1281:[C17H17O4+2H]+H+;452.1132:[C24H22O9-2H]+;453.1067:[C24H22O9-H]+;454.1088:[C27H20O7-2H]+;455.1073:[C27H20O7-H]+ UHFFFAOYSA FFYXULWMBMUDSM 121.69010519548952 107.0492_549.5;108.0524_45.0;149.0599_92.4;167.067_13.0;210.0423_11.0;225.0237_24.7;242.1063_17.5;268.0246_16.0;269.0328_14.7;279.0911_17.7;283.0704_25.0;284.0688_14.7;285.1169_11.7;288.1281_10.0;452.1132_67.4;453.1067_147.4;454.1088_37.5;455.1073_15.7 18 52 671 671_CNP0200269 0.005356384130469786 0.3795702513592767 InChI=1S/C28H26O9/c1-33-22-11-16(12-23(34-2)28(22)36-4)19(13-24(31)35-3)25-21(30)10-9-18-26(32)20(14-37-27(18)25)15-5-7-17(29)8-6-15/h5-12,14,19,29-30H,13H2,1-4H3 1056.0;1060.0;1256.0;2132.0;1651.0;348.0;1672.0;1772.0;2648.0;2548.0;1672.0;920.0;820.0;2648.0;1772.0;1584.0;1672.0;1572.0 2 107.0492:[c]1[c]c([c][c]c1[O])-[c];108.0524:[c]([c][c]-[c][c])c([c])[O];149.0599:[c]1[c]c([c][c]c1[O])-c([c]o)[c];167.067:[c]1[c]c(c(c([c]1)O[C])O[C])O[C];210.0423:[c][c]c([c])-c1[c]oc2c([c][c]c([c]2)[O])c1=O;225.0237:[c]([c][c]-c1[c]oc2c([c][c]c([c]2)[O])c1=O)[c][O];242.1063:[c]([c]c(c([c]O[C])O[C])O[C])[C][C]C(=O)O[C];268.0246:[c]1[c]c2c(c([c]oc2c([C]([C]C(=O)O[C])[c])c1[O])-[c])=O;269.0328:[c]1[c]c2c(c([c]oc2c([C][C]C(=O)O[C])c1[O])-[c][c])=O;279.0911:c1([c]c(c(c([c]1)O[C])O[C])[O])[C]([C]C(=O)O[C])[c][c][O];283.0704:[c]1[c]c2c([c][c]oc2c([C]([C]C(=O)O[C])c([c])[c])c1[O])=O;284.0688:[c]1[c]c2c([c][c]oc2c([C]([C]C(=O)O[C])c([c])[c])c1[O])=O;285.1169:[c]1[c][c][c]c([C]([C])c2[c]c(c(c([c]2)O[C])O[C])O[C])c1[O];288.1281:[c]1[c][c][c]c([C]([C])c2[c]c(c(c([c]2)O[C])O[C])O[C])c1[O];452.1132:[c]([c][c]-c1[c]oc([c]c1=O)c([C]([C]C(=O)O[C])c2[c]c(c(c([c]2)O[C])O[C])O[C])[c][O])[c][O];453.1067:[c]([c][c]-c1[c]oc([c]c1=O)c([C]([C]C(=O)O[C])c2[c]c(c(c([c]2)O[C])O[C])O[C])[c][O])[c][O];454.1088:[c]1[c]c([c][c][c]1)-c2[c]oc3c([c][c]c(c3[C]([C]C(=O)O[C])c4[c][c]c(c([c]4)O[C])O[C])[O])c2=O;455.1073:[c]1[c]c([c][c][c]1)-c2[c]oc3c([c][c]c(c3[C]([C]C(=O)O[C])c4[c][c]c(c([c]4)O[C])O[C])[O])c2=O 506.15768241199993 CNP0402678 C28H26O9 107.0492:[C7H5O+H]+H+;108.0524:[C7H5O+2H]+H+;149.0599:[C9H6O2+2H]+H+;167.067:[C9H11O3]+;210.0423:[C13H7O3-H]+;225.0237:[C13H7O4-2H]+;242.1063:[C12H16O5+H]+H+;268.0246:[C15H10O5-2H]+;269.0328:[C15H11O5-2H]+;279.0911:[C14H15O6]+;283.0704:[C16H12O5-H]+;284.0688:[C16H12O5]+;285.1169:[C17H17O4]+;288.1281:[C17H17O4+2H]+H+;452.1132:[C24H22O9-2H]+;453.1067:[C24H22O9-H]+;454.1088:[C27H20O7-2H]+;455.1073:[C27H20O7-H]+ UHFFFAOYSA KUIYBDKAPLJVQY 121.69010519548952 107.0492_549.5;108.0524_45.0;149.0599_92.4;167.067_13.0;210.0423_11.0;225.0237_24.7;242.1063_17.5;268.0246_16.0;269.0328_14.7;279.0911_17.7;283.0704_25.0;284.0688_14.7;285.1169_11.7;288.1281_10.0;452.1132_67.4;453.1067_147.4;454.1088_37.5;455.1073_15.7 18 52 671 671_CNP0402678 0.005356202260223362 0.3288094064306698 InChI=1S/C28H26O9/c1-15-19-14-18(36-27(29)17-12-23(33-4)26(35-6)24(13-17)34-5)8-10-20(19)37-28(30)25(15)16-7-9-21(31-2)22(11-16)32-3/h7-14H,1-6H3 1168.0;808.0;1068.0;908.0;1532.0;460.0;1256.0;960.0;960.0;348.0;460.0;1772.0;2548.0;1784.0;1268.0;1168.0;1080.0;1420.0;1320.0;1268.0 2 107.0492:[c]1[c][c][c]c([c]1)O[C];108.0524:[c]1[c][c][c]c([c]1)O[C];121.0648:[c]1[c]c([c]c([c][C])[c]1)[O];147.0806:[c]1[c]c([c]c([c]1)O[C])-[c][c][C];149.0599:[c]1[c]c([c]c(c1O[C])O[C])-[c];150.0624:[c]1[c]c([c]c(c1O[C])O[C])-[c];167.067:[c]1[c]c(c(c([c]1)O[C])O[C])O[C];210.0423:c1([c]c(c(c([c]1)O[C])O[C])O[C])C(=O)[O];225.0237:[c]1[c]c([c]c2c([C])c(-[c][c])c(=O)oc12)O[C]=O;242.1063:[c]1[c][c][c]c2c([C])c(-c([c])[c][c]O[C])c(=O)oc12;268.0246:[c]1[c]c([c][c]c1o)OC(c2[c][c]c(c([c]2)O[C])O[C])=O;269.0328:[c]1[c]c([c][c]c1o)OC(c2[c][c]c(c([c]2)O[C])O[C])=O;279.0911:[c]1[c]c([c]c(c1O[C])O[C])-c(c([C])c2[c][c][c][c][c]2)c=O;283.0704:[c]1[c]c([c]c(c1O[C])O[C])-[c]c(=O)oc2[c][c]c([c][c]2)[O];284.0688:[c]1[c]c([c]c(c1O[C])O[C])-[c]c(=O)oc2[c][c]c([c][c]2)[O];285.0482:[c]1[c]c([c][c]c1o)OC(c2[c]c(c(c([c]2)O[C])O[C])[O])=O;285.1169:[c]1[c]c([c]c(c1O[C])O[C])-[c]c([C])c2[c]c([c][c]c2o)[O];287.0426:[c]1[c]c([c][c]c1o)OC(c2[c]c(c(c([c]2)O[C])O[C])[O])=O;297.1006:[c]1[c]c([c]c(c1O[C])O[C])-c2c([C])c3[c][c][c][c]c3oc2=O;453.1067:[c]([c][c]OC(c1[c]c(c(c([c]1)O[C])O[C])O[C])=O)[c]oc([c]-c([c])[c]c(c([c])O[C])O[C])=O 506.15768241199993 CNP0384149 C28H26O9 107.0492:[C7H5O+H]+H+;108.0524:[C7H5O+2H]+H+;121.0648:[C8H6O+2H]+H+;147.0806:[C10H8O+2H]+H+;149.0599:[C9H9O2]+;150.0624:[C9H9O2]+H+;167.067:[C9H11O3]+;210.0423:[C10H11O5-H]+;225.0237:[C13H7O4-2H]+;242.1063:[C15H11O3+2H]+H+;268.0246:[C15H10O5-2H]+;269.0328:[C15H10O5-H]+;279.0911:[C18H15O3]+;283.0704:[C16H12O5-H]+;284.0688:[C16H12O5]+;285.0482:[C15H11O6-2H]+;285.1169:[C17H15O4+H]+H+;287.0426:[C15H11O6]+;297.1006:[C18H15O4+H]+H+;453.1067:[C24H22O9-H]+ UHFFFAOYSA YWBXZUALNKEKHI 105.41619401026531 107.0492_549.5;108.0524_45.0;121.0648_37.5;147.0806_179.8;149.0599_92.4;150.0624_13.2;167.067_13.0;210.0423_11.0;225.0237_24.7;242.1063_17.5;268.0246_16.0;269.0328_14.7;279.0911_17.7;283.0704_25.0;284.0688_14.7;285.0482_30.0;285.1169_11.7;287.0426_25.0;297.1006_19.2;453.1067_147.4 20 52 671 671_CNP0384149 0.005141730517107319 0.2999375983426817 InChI=1S/C28H26O9/c1-31-19-8-5-15(11-22(19)33-3)18-14-35-27-17(25(18)30)7-10-21-28(27)37-24(13-29)26(36-21)16-6-9-20(32-2)23(12-16)34-4/h5-12,14,24,26,29H,13H2,1-4H3 1268.0;808.0;1932.0;908.0;1268.0;808.0;708.0;708.0;1180.0;2044.0;2044.0;920.0;1672.0;820.0;2144.0;1772.0;1672.0;2196.0;1168.0;1068.0;2044.0 2 107.0492:[c]1[c][c][c]c([c]1)O[C];108.0524:[c]1[c][c][c]c([c]1)O[C];121.0648:[c]1[c]c([c]c([c]1)O[C])[C];149.0599:[c]1[c]c([c]c(c1O[C])O[C])[C];150.0624:[c]1[c]c([c]c(c1O[C])O[C])[C];167.067:[c]1[c]c([c]c(c1O[C])O[C])[C][O];210.0423:[c]1[c]c([c]c(c1[O])O[C])[C]([C]([C][O])[O])[O];225.0237:[c][c]c([c])-c1[c]oc2c([c][c]c(c2[O])[O])c1=O;242.1063:[c]1[c]c([c]c(c1O[C])O[C])-c([c])c(c([c][c])[c])=O;243.0335:[c]1[c]c2c(c([c]oc2c3c1O[C][C]([C][O])O3)-[c])=O;267.0384:[c][c]c([c][c]O[C])-c1[c]oc2c([c][c]c(c2[O])[O])c1=O;268.0246:[c]1[c]c2c(c([c]oc2c3c1O[C][C]([C][O])O3)-c([c])[c])=O;269.0328:[c]1[c]c2c(c([c]oc2c3c1O[C][C]([C][O])O3)-c([c])[c])=O;279.0911:[c]1[c]c([c]c(c1O[C])O[C])[C]2[C]([C][O])Oc([c]O2)[c]o;283.0704:[c]1[c]c([c]c([c]1)O[C])[C]2[C]([C][O])Oc3c([c][c][c]c3o)O2;284.0688:[c]1[c]c([c]c([c]1)O[C])[C]2[C]([C][O])Oc3c([c][c][c]c3o)O2;285.0482:[c]1[c]c2c(c([c]oc2c(c1[O])[O])-[c][c]c([c]O[C])O[C])=O;285.1169:[c]1[c]c([c]c(c1O[C])O[C])[C]2[C]([C])Oc3c([c][c][c][c]3)O2;287.0426:[c]1[c]c2c(c([c]oc2c(c1[O])O[C][C][O])-[c][c][c]O[C])=O;454.1088:[c]1[c]c([c]c([c]1)O[C])-c2[c]oc3c([c][c]c4c3O[C]([C])[C](c5[c][c]c(c([c]5)O[C])O[C])O4)c2=O;455.1073:[c]1[c]c([c]c([c]1)O[C])-c2[c]oc3c([c][c]c4c3O[C]([C])[C](c5[c][c]c(c([c]5)O[C])O[C])O4)c2=O 506.15768241199993 CNP0334501 C28H26O9 107.0492:[C7H5O+H]+H+;108.0524:[C7H5O+2H]+H+;121.0648:[C8H6O+2H]+H+;149.0599:[C9H10O2-H]+;150.0624:[C9H10O2]+;167.067:[C9H10O3]+H+;210.0423:[C10H11O5-H]+;225.0237:[C13H6O4-H]+;242.1063:[C15H12O3+H]+H+;243.0335:[C13H8O5-H]+;267.0384:[C15H9O5-2H]+;268.0246:[C15H10O5-2H]+;269.0328:[C15H10O5-H]+;279.0911:[C14H14O6]+H+;283.0704:[C16H12O5-H]+;284.0688:[C16H12O5]+;285.0482:[C15H10O6-H]+;285.1169:[C17H14O4+2H]+H+;287.0426:[C15H11O6]+;454.1088:[C27H20O7-2H]+;455.1073:[C27H20O7-H]+ UHFFFAOYSA MYABUOJSNVLJLD 96.15990126648624 107.0492_549.5;108.0524_45.0;121.0648_37.5;149.0599_92.4;150.0624_13.2;167.067_13.0;210.0423_11.0;225.0237_24.7;242.1063_17.5;243.0335_15.7;267.0384_14.0;268.0246_16.0;269.0328_14.7;279.0911_17.7;283.0704_25.0;284.0688_14.7;285.0482_30.0;285.1169_11.7;287.0426_25.0;454.1088_37.5;455.1073_15.7 21 52 671 671_CNP0334501 0.005024711860000182 0.2905660646404636 InChI=1S/C27H26N2O8/c1-14-19-6-8-23(35-15(2)30)26(36-16(3)31)25(19)37-27(33)20(14)12-24(32)28-10-9-17-13-29-22-7-5-18(34-4)11-21(17)22/h5-8,11,13,29H,9-10,12H2,1-4H3,(H,28,32) 1156.0;1225.0;865.0;1244.0;1773.0;1573.0;1530.0;1256.0;448.0;1572.0;1256.0;1631.0;448.0;1729.0;1156.0;808.0;1060.0;920.0;820.0;1772.0;1268.0 2 107.0492:[c]1[c]c([c][c][c]1)O[C];108.0524:[c]([C])[c][C]C(=N[C])[O];121.0648:[c]1[c]c([c]c([c])[c]1)O[C];147.0806:[c]1[c]c([c]c([c][C][C])[c]1)O[C];148.0826:[c]1[c]c([c]c2[c][c]nc12)O[C];149.0599:[C]([C]c1[c]n[c][c]1)N=C([C])[O];150.0624:[C]([C])N=C([C]c([c][C])c=O)[O];161.0962:[c]1[c]c([c]c(c([C][C])[c])[c]1)O[C];162.1002:[c]1[c]c([c]c2c([C])[c]nc12)O[C];164.1145:[C][C]c1[c]nc([c])c1[c][c]O[C];167.067:[C]([C])N=C([C]c([c][C])c(=O)o)[O];210.0423:[c]1[c][c]c(c(c1OC([C])=O)OC([C])=O)o;242.1063:[c]1[c]c([c]c2c([C][C]N=C([C][c])[O])[c]nc12)O[C];279.0911:c1([C])[c]c(c(c([c])OC([C])=O)OC([C])=O)oc(c1[C])=O;283.1508:[c]1[c]c([c]c2c([C][C]N=[C][C]c([c][C])c=O)[c]nc12)O[C];285.1169:[c]1[c]c([c]c2c([C][C]N=C([C]c([c])c=O)[O])[c]nc12)O[C];287.0426:[c]1[c]c2c([C])c([C]C(=[N])[O])c(=O)oc2c(c1[O])OC([C])=O;291.0394:[c]1[c][c]c(c(c1OC([C])=O)OC([C])=O)oc([c][C][C][O])=O;297.1006:[c]1[c]c([c]c2c([C][C]N=C([C]c([c])c(=O)o)[O])[c]nc12)O[C];454.1088:[c]1[c][c][c]c2c([C][C]N=[C][C]c3c([C])c4[c][c]c(c(c4oc3=O)OC([C])=O)OC([C])=O)[c]nc12;455.1073:[c]1[c][c][c]c2c([C][C]N=[C][C]c3c([C])c4[c][c]c(c(c4oc3=O)OC([C])=O)OC([C])=O)[c]nc12 506.168915792 CNP0141620 C27H26N2O8 107.0492:[C7H6O]+H+;108.0524:[C6H8NO-2H]+;121.0648:[C8H6O+2H]+H+;147.0806:[C10H10O]+H+;148.0826:[C9H8NO+H]+H+;149.0599:[C8H9N2O]+;150.0624:[C8H10NO2-2H]+;161.0962:[C11H11O+H]+H+;162.1002:[C10H10NO+H]+H+;164.1145:[C10H11NO+2H]+H+;167.067:[C8H10NO3-H]+;210.0423:[C10H8O5+H]+H+;242.1063:[C14H15N2O2-H]+;279.0911:[C14H12O6+2H]+H+;283.1508:[C17H16N2O2+2H]+H+;285.1169:[C16H15N2O3+H]+H+;287.0426:[C14H11NO6-2H]+;291.0394:[C14H11O7]+;297.1006:[C16H15N2O4-2H]+;454.1088:[C26H20N2O6-2H]+;455.1073:[C26H20N2O6-H]+ UHFFFAOYSA FVQRKANOYSQKLF 93.15539045990424 107.0492_549.5;108.0524_45.0;121.0648_37.5;147.0806_179.8;148.0826_11.0;149.0599_92.4;150.0624_13.2;161.0962_52.4;162.1002_12.2;164.1145_89.9;167.067_13.0;210.0423_11.0;242.1063_17.5;279.0911_17.7;283.1508_10.7;285.1169_11.7;287.0426_25.0;291.0394_10.0;297.1006_19.2;454.1088_37.5;455.1073_15.7 21 52 671 671_CNP0141620 0.004984741098773933 0.2905660646404636 InChI=1S/C27H26N2O8/c1-14-20(12-25(32)28-8-7-17-13-29-22-6-5-18(34-4)9-21(17)22)27(33)37-24-11-19(35-15(2)30)10-23(26(14)24)36-16(3)31/h5-6,9-11,13,29H,7-8,12H2,1-4H3,(H,28,32) 1156.0;1225.0;865.0;1244.0;1773.0;1573.0;1530.0;1256.0;448.0;1572.0;1256.0;1631.0;448.0;1729.0;1156.0;808.0;1060.0;920.0;820.0;1772.0;1268.0 2 107.0492:[c]1[c]c([c][c][c]1)O[C];108.0524:[c]([C])[c][C]C(=N[C])[O];121.0648:[c]1[c]c([c]c([c])[c]1)O[C];147.0806:[c]1[c]c([c]c([c][C][C])[c]1)O[C];148.0826:[c]1[c]c([c]c2[c][c]nc12)O[C];149.0599:[C]([C]c1[c]n[c][c]1)N=C([C])[O];150.0624:[C]([C])N=C([C]c([c][C])c=O)[O];161.0962:[c]1[c]c([c]c(c([C][C])[c])[c]1)O[C];162.1002:[c]1[c]c([c]c2c([C])[c]nc12)O[C];164.1145:[C][C]c1[c]nc([c])c1[c][c]O[C];167.067:[C]([C])N=C([C]c([c][C])c(=O)o)[O];210.0423:C([C])(=O)Oc1[c]c([c]c([c]1)o)OC([C])=O;242.1063:[c]1[c]c([c]c2c([C][C]N=C([C][c])[O])[c]nc12)O[C];279.0911:c1([C])c([C])c(=O)oc([c][c]OC([C])=O)c1[c]OC([C])=O;283.1508:[c]1[c]c([c]c2c([C][C]N=[C][C]c([c][C])c=O)[c]nc12)O[C];285.1169:[c]1[c]c([c]c2c([C][C]N=C([C]c([c])c=O)[O])[c]nc12)O[C];287.0426:c1([C])c([C]C(=[N])[O])c(=O)oc2[c]c([c]c(c12)OC([C])=O)[O];291.0394:C([C])(=O)Oc1[c]c([c]c([c]1)oc([c][C][C][O])=O)OC([C])=O;297.1006:[c]1[c]c([c]c2c([C][C]N=C([C]c([c])c(=O)o)[O])[c]nc12)O[C];454.1088:[c]1[c][c][c]c2c([C][C]N=[C][C]c3c([C])c4c([c]c([c]c4oc3=O)OC([C])=O)OC([C])=O)[c]nc12;455.1073:[c]1[c][c][c]c2c([C][C]N=[C][C]c3c([C])c4c([c]c([c]c4oc3=O)OC([C])=O)OC([C])=O)[c]nc12 506.168915792 CNP0392991 C27H26N2O8 107.0492:[C7H6O]+H+;108.0524:[C6H8NO-2H]+;121.0648:[C8H6O+2H]+H+;147.0806:[C10H10O]+H+;148.0826:[C9H8NO+H]+H+;149.0599:[C8H9N2O]+;150.0624:[C8H10NO2-2H]+;161.0962:[C11H11O+H]+H+;162.1002:[C10H10NO+H]+H+;164.1145:[C10H11NO+2H]+H+;167.067:[C8H10NO3-H]+;210.0423:[C10H8O5+H]+H+;242.1063:[C14H15N2O2-H]+;279.0911:[C14H12O6+2H]+H+;283.1508:[C17H16N2O2+2H]+H+;285.1169:[C16H15N2O3+H]+H+;287.0426:[C14H11NO6-2H]+;291.0394:[C14H11O7]+;297.1006:[C16H15N2O4-2H]+;454.1088:[C26H20N2O6-2H]+;455.1073:[C26H20N2O6-H]+ UHFFFAOYSA DJQHQJOIVTTZHI 93.15539045990424 107.0492_549.5;108.0524_45.0;121.0648_37.5;147.0806_179.8;148.0826_11.0;149.0599_92.4;150.0624_13.2;161.0962_52.4;162.1002_12.2;164.1145_89.9;167.067_13.0;210.0423_11.0;242.1063_17.5;279.0911_17.7;283.1508_10.7;285.1169_11.7;287.0426_25.0;291.0394_10.0;297.1006_19.2;454.1088_37.5;455.1073_15.7 21 52 671 671_CNP0392991 0.004987463590451657 0.276504809250267 InChI=1S/C21H30O14/c22-6-12(25)16(28)17(29)13(26)7-34-21-20(32)19(31)18(30)14(35-21)8-33-15(27)4-2-9-1-3-10(23)11(24)5-9/h1-5,12-14,16-26,28-32H,6-8H2 708.0;1172.0;1268.0;1268.0;708.0;720.0;920.0;448.0;1772.0;1932.0;808.0;908.0;808.0;2132.0;1168.0;708.0;1684.0 2 107.0492:[c]1[c]c([C])[c]c([c]1)[O];108.0524:[C]([C][O])([C]([O])[O])[O];148.0826:[C]([C])([C]([C]([C]([C])[O])[O])[O])[O];149.0599:[c]1[c]c([C]=[C][C]=O)[c]c([c]1)[O];150.0624:[C]([C][O])([C]([C]([C][O])[O])[O])[O];167.067:[c][c]c([C]=[C]C(=O)O[C])[c][c][O];210.0423:[C](=[C][c][c]c(c([c])[O])[O])C(=O)O[C][C][O];242.1063:[C]([C][O])([C]([C]([C]([C]O[C]([C][O])[O])[O])[O])[O])[O];267.0384:[C](=[C][c][c]c(c([c])[O])[O])C(=O)O[C][C]([C]([C][O])[O])[O];279.0911:[c]1[c]c([C]=[C]C(=O)O[C][C][C]([C]([C][O])[O])[O])[c]c([c]1)[O];283.0704:[c]1[c]c([C]=[C]C(=O)O[C][C]([C]([C][O])[O])[O])[c]c(c1[O])[O];285.0482:[C](=[C][c][c][c][O])C(=O)O[C][C]1[C]([C]([C]([C]([O])O1)[O])[O])[O];285.1169:[C]([C][O])([C]([C]([C]([C]O[C][C]([C]([C][O])[O])[O])[O])[O])[O])[O];291.0394:[c]1[c]c([C]=[C]C(=O)O[C][C]([C]([C]([C][O])[O])[O])[O])[c]c([c]1)[O];297.1006:[c]1[c]c([C]=[C]C(=O)O[C][C][C]([C]([C][O])[O])[O])[c]c(c1[O])[O];454.1088:[c]1[c]c([C]=[C]C(=O)O[C][C]2[C]([C]([C]([C](O[C][C]([C]([C]([C][O])[O])[O])[O])O2)[O])[O])[O])[c]c([c]1)[O];455.1073:[c]1[c]c([C]=[C]C(=O)O[C][C]2[C]([C]([C]([C](O[C][C]([C]([C]([C][O])[O])[O])[O])O2)[O])[O])[O])[c]c([c]1)[O] 506.1635556399999 CNP0225352 C21H30O14 107.0492:[C7H4O+2H]+H+;108.0524:[C3H5O4+2H]+H+;148.0826:[C6H12O4]+;149.0599:[C9H6O2+2H]+H+;150.0624:[C5H11O5-H]+;167.067:[C9H8O3+2H]+H+;210.0423:[C10H9O5]+H+;242.1063:[C8H16O8+H]+H+;267.0384:[C12H13O7-2H]+;279.0911:[C14H13O6+H]+H+;283.0704:[C13H14O7]+H+;285.0482:[C12H14O8-H]+;285.1169:[C10H20O9]+H+;291.0394:[C14H13O7-2H]+;297.1006:[C14H16O7]+H+;454.1088:[C20H24O12-2H]+;455.1073:[C20H24O12-H]+ UHFFFAOYSA NKNIPRJKUBSJDO 88.647356330554 107.0492_549.5;108.0524_45.0;148.0826_11.0;149.0599_92.4;150.0624_13.2;167.067_13.0;210.0423_11.0;242.1063_17.5;267.0384_14.0;279.0911_17.7;283.0704_25.0;285.0482_30.0;285.1169_11.7;291.0394_10.0;297.1006_19.2;454.1088_37.5;455.1073_15.7 17 52 671 671_CNP0225352 0.004938793295835829 0.2481216765163731 InChI=1S/C21H30O14/c1-7-10(24)2-8-9(17(28)29)4-31-18(12(7)8)35-19-15(14(26)13(25)11(3-22)33-19)34-20-16(27)21(30,5-23)6-32-20/h4,8,10-16,18-20,22-27,30H,1-3,5-6H2,(H,28,29) 1268.0;1068.0;1168.0;1056.0;1044.0;820.0;808.0;360.0;708.0;460.0;908.0;808.0;1268.0;796.0;1256.0 2 107.0492:C1(=[C])[C]([C][C][C]1[C])[O];108.0524:C1(=[C])[C]([C][C][C]1[C])[O];121.0648:C1(=[C])[C]([C][C]([C]=[C])[C]1)[O];148.0826:[C]1([C][O])[C]([C]([C][C]O1)[O])[O];149.0599:C1(=[C])[C]([C][C]2[C]=[C]O[C][C]12)[O];150.0624:[C]1([C](C([C][O])([C]O1)[O])[O])[O];167.067:C1(=[C])[C]([C][C](C(=[C])C(=O)[O])[C]1)[O];210.0423:C1(=[C])[C]([C][C]2C(=[C]O[C]([C]12)[O])C(=O)[O])[O];267.0384:C1(=[C])[C]([C][C]2C(=[C]O[C]([C]12)O[C]([C][O])[O])C(=O)[O])[O];283.0704:C1(=[C])[C]([C][C]2C(=[C]O[C]([C]12)O[C]O[C][C][O])C(=O)[O])[O];285.0482:C1(=[C]O[C]([C][C]1)O[C]2[C][C]([C]([C]([C][O])O2)[O])[O])C(=O)[O];288.1281:C1(=[C])[C]([C][C][C]1[C]([O])O[C]2[C][C]([C]([C]([C][O])O2)[O])[O])[O];297.1006:C1(=[C])[C]([C][C]2[C]=[C]O[C]([C]12)O[C]O[C]([C][O])[C]([C][O])[O])[O];454.1088:C1(=[C])[C]([C][C]2C(=[C]O[C]([C]12)O[C]3[C]([C]([C]([C]O3)[O])[O])O[C]4[C](C([C])([C]O4)[O])[O])C(=O)[O])[O];455.1073:C1(=[C])[C]([C][C]2C(=[C]O[C]([C]12)O[C]3[C]([C]([C]([C]O3)[O])[O])O[C]4[C](C([C])([C]O4)[O])[O])C(=O)[O])[O] 506.1635556399999 CNP0153176 C21H30O14 107.0492:[C7H9O-2H]+;108.0524:[C7H9O-H]+;121.0648:[C8H9O]+;148.0826:[C6H10O4+H]+H+;149.0599:[C9H10O2-H]+;150.0624:[C5H9O5]+H+;167.067:[C9H10O3]+H+;210.0423:[C10H11O5-H]+;267.0384:[C12H13O7-2H]+;283.0704:[C13H16O7-H]+;285.0482:[C12H15O8-2H]+;288.1281:[C13H19O7]+H+;297.1006:[C14H17O7]+;454.1088:[C20H24O12-2H]+;455.1073:[C20H24O12-H]+ UHFFFAOYSA SHFGOBSKKPEXJN 79.5477327541642 107.0492_549.5;108.0524_45.0;121.0648_37.5;148.0826_11.0;149.0599_92.4;150.0624_13.2;167.067_13.0;210.0423_11.0;267.0384_14.0;283.0704_25.0;285.0482_30.0;288.1281_10.0;297.1006_19.2;454.1088_37.5;455.1073_15.7 15 52 671 671_CNP0153176 0.00475959758155028 0.2381293786924066 InChI=1S/C21H30O14/c1-7-17(34-21-15(26)13(24)12(23)11(6-22)33-21)14(25)16(27)20(32-7)35-18-9(30-2)4-8(19(28)29)5-10(18)31-3/h4-5,7,11-17,20-27H,6H2,1-3H3,(H,28,29) 1684.0;1268.0;720.0;820.0;708.0;1268.0;920.0;708.0;908.0;808.0;1068.0;1268.0;796.0;1628.0;808.0 2 108.0524:[C]([C][O])([C]([O])[O])[O];148.0826:[C]1([C])[C]([C]([C]([C]O1)[O])[O])[O];150.0624:[C]([C][O])([C]([C]([C][O])[O])[O])[O];162.1002:[C]1([C])[C]([C]([C]([C]O1)[O])[O])O[C];167.067:c1([c]c([c]c([c]1)O[C])O[C])[C]=O;210.0423:c1([c]c(c(c([c]1)O[C])O[C])O[C])C(=O)[O];267.0384:c1([c]c(c(c([c]1)O[C])O[C]([C]([C])[O])[O])O[C])C(=O)[O];269.0328:c1([c]c(c(c([c]1)O[C])O[C]([C]([C][O])[O])[O])[O])C(=O)[O];283.0704:[C]([C])O[C]([C][O])Oc1c([c]c([c]c1O[C])C(=O)[O])O[C];283.1508:[C]([C])([C]([C]([C][O])[O])O[C][C]([C]([C]([C][C][O])[O])[O])[O])[O];285.0482:c1([c]c(c(c([c]1)O[C])O[C]([C]([C][O])[O])[O])O[C])C(=O)[O];288.1281:[C]1([C])[C]([C]([C]([C](O1)Oc(c([c])O[C])c([c])O[C])[O])[O])[O];297.1006:[C]1([C])[C][C]([C]([C](O1)Oc2[c][c]c([c]c2O[C])C(=O)[O])[O])[O];454.1088:[C]1([C])[C]([C]([C]([C](O1)Oc2c([c]c([c]c2O[C])C(=O)[O])O[C])[O])[O])O[C]3[C]([C]([C][C]O3)[O])[O];455.1073:[C]1([C])[C]([C]([C]([C](O1)Oc2c([c]c([c]c2O[C])C(=O)[O])O[C])[O])[O])O[C]3[C]([C]([C][C]O3)[O])[O] 506.1635556399998 CNP0309676 C21H30O14 108.0524:[C3H5O4+2H]+H+;148.0826:[C6H10O4+H]+H+;150.0624:[C5H10O5]+;162.1002:[C7H11O4+2H]+H+;167.067:[C9H8O3+2H]+H+;210.0423:[C10H10O5]+;267.0384:[C12H11O7]+;269.0328:[C11H11O8-2H]+;283.0704:[C13H16O7-H]+;283.1508:[C11H20O8+2H]+H+;285.0482:[C12H14O8-H]+;288.1281:[C13H18O7+H]+H+;297.1006:[C14H16O7]+H+;454.1088:[C20H24O12-2H]+;455.1073:[C20H24O12-H]+ UHFFFAOYSA AKRYWZBMERTMMD 76.34420516213434 108.0524_45.0;148.0826_11.0;150.0624_13.2;162.1002_12.2;167.067_13.0;210.0423_11.0;267.0384_14.0;269.0328_14.7;283.0704_25.0;283.1508_10.7;285.0482_30.0;288.1281_10.0;297.1006_19.2;454.1088_37.5;455.1073_15.7 15 52 671 671_CNP0309676 0.004765257176888554 0.2372954852277346 InChI=1S/C21H30O14/c1-7-13-9(4-12(23)33-8(2)21(3,30)20(29)32-7)10(17(27)28)6-31-18(13)35-19-16(26)15(25)14(24)11(5-22)34-19/h6-9,11,13-16,18-19,22,24-26,30H,4-5H2,1-3H3,(H,27,28) 1268.0;1156.0;1268.0;808.0;820.0;708.0;808.0;1068.0;1156.0;1068.0;908.0;808.0;1268.0;1168.0;1056.0;1156.0 2 57.0705:[C]([C])[C][C];108.0524:[C]([C][O])([C]([O])[O])[O];148.0826:[C]1([C])[C]([C]([C]([C]O1)[O])[O])[O];150.0624:[C]([C][O])([C]([C]([C][O])[O])[O])[O];162.1002:[C]([C])OC(C([C])([C]([C])[O])[O])=O;167.067:[C]([C])[C]1[C]([C])C(=[C]O[C]1)C(=O)[O];210.0423:[C]([C])([C]1[C]([C])C(=[C]O[C]1)C(=O)[O])O[C]=O;242.1063:[C]1([C])[C]([C][C]C(=O)O[C]([C])C([C])(C(=O)O1)[O])[C];269.0328:[C]([C])([C]1[C]([C]C(=O)[O])C(=[C]O[C]1[O])C(=O)[O])O[C]=O;279.0911:[C]1([C])[C][C]([C]C(=O)O[C]([C])C([C])(C(=O)O1)[O])C(=[C])[C]=O;283.0704:[C]1([C])C([C])(C(=O)O[C][C][C]([C]C(=O)O1)C(=[C])C(=O)[O])[O];285.0482:C1(=[C]O[C]([C][C]1)O[C]2[C]([C]([C]([C]([C])O2)[O])[O])[O])C(=O)[O];288.1281:[C]([C])[C]1[C][C]=[C]O[C]1O[C]2[C]([C]([C]([C]([C][O])O2)[O])[O])[O];297.1006:[C]1([C])[C][C]([C]C(=O)O[C]([C])C([C])(C(=O)O1)[O])C(=[C])C(=O)[O];454.1088:[C]1([C])[C]2[C]([C]C(=O)O[C]([C])C([C])(C(=O)O1)[O])C(=[C]O[C]2O[C]3[C]([C]([C][C]O3)[O])[O])C(=O)[O];455.1073:[C]1([C])[C]2[C]([C]C(=O)O[C]([C])C([C])(C(=O)O1)[O])C(=[C]O[C]2O[C]3[C]([C]([C][C]O3)[O])[O])C(=O)[O] 506.1635556399999 CNP0235535 C21H30O14 57.0705:[C4H6+2H]+H+;108.0524:[C3H5O4+2H]+H+;148.0826:[C6H10O4+H]+H+;150.0624:[C5H10O5]+;162.1002:[C7H12O4+H]+H+;167.067:[C9H11O3]+;210.0423:[C10H11O5-H]+;242.1063:[C12H17O5]+H+;269.0328:[C11H11O8-2H]+;279.0911:[C14H16O6-H]+;283.0704:[C13H15O7]+;285.0482:[C12H14O8-H]+;288.1281:[C13H18O7+H]+H+;297.1006:[C14H18O7-H]+;454.1088:[C20H24O12-2H]+;455.1073:[C20H24O12-H]+ UHFFFAOYSA FNFFIQZXXUOMTL 76.07685917526007 57.0705_64.9;108.0524_45.0;148.0826_11.0;150.0624_13.2;162.1002_12.2;167.067_13.0;210.0423_11.0;242.1063_17.5;269.0328_14.7;279.0911_17.7;283.0704_25.0;285.0482_30.0;288.1281_10.0;297.1006_19.2;454.1088_37.5;455.1073_15.7 16 52 671 671_CNP0235535 0.004736300607602109 0.2365145749732556 InChI=1S/C21H30O14/c1-7(23)13-9(24)3-8(31-2)4-10(13)33-21-19(30)17(28)15(26)12(35-21)6-32-20-18(29)16(27)14(25)11(5-22)34-20/h3-4,11-12,14-22,24-30H,5-6H2,1-2H3 1604.0;1784.0;1268.0;720.0;820.0;720.0;708.0;460.0;708.0;908.0;808.0;1168.0;808.0;1056.0 2 108.0524:[C]([C][O])([C]([O])[O])[O];148.0826:[C]1([C])[C]([C]([C]([C]O1)[O])[O])[O];149.0599:C([C])(c1[c][c]c([c][c]1)O[C])=O;150.0624:[C]([C][O])([C]([C]([C][O])[O])[O])[O];167.067:C([C])(c1c([c]c([c][c]1)O[C])[O])=O;210.0423:C([C])(c1c([c]c([c]c1O[C][O])O[C])[O])=O;267.0384:C([C])(c1c([c][c][c]c1O[C]([C]([C]([C][O])[O])[O])[O])[O])=O;283.0704:C([C])(c1c([c]c([c]c1O[C][C]([C]([C][O])[O])[O])O[C])[O])=O;285.0482:c1([c]c(c([C]=O)c([c]1)O[C]([C]([C]([C][O])[O])[O])[O])[O])O[C];285.1169:[C]([C][O])O[C]([C]([C][O])[O])O[C][C]([C]([C]([C][O])[O])[O])[O];288.1281:C([C])([c]c([c][c]O[C])O[C]1[C]([C]([C]([C]([C])O1)[O])[O])[O])=O;297.1006:C([C])(c1c([c][c][c]c1O[C]2[C]([C]([C]([C]([C])O2)[O])[O])[O])[O])=O;454.1088:C([C])(c1[c][c]c([c]c1O[C]2[C]([C]([C]([C]([C]O[C]3[C]([C]([C]([C]O3)[O])[O])[O])O2)[O])[O])[O])O[C])=O;455.1073:C([C])(c1[c][c]c([c]c1O[C]2[C]([C]([C]([C]([C]O[C]3[C]([C]([C]([C]O3)[O])[O])[O])O2)[O])[O])[O])O[C])=O 506.1635556399998 CNP0288621 C21H30O14 108.0524:[C3H5O4+2H]+H+;148.0826:[C6H10O4+H]+H+;149.0599:[C9H8O2]+H+;150.0624:[C5H10O5]+;167.067:[C9H9O3+H]+H+;210.0423:[C10H10O5]+;267.0384:[C12H12O7-H]+;283.0704:[C13H16O7-H]+;285.0482:[C12H13O8]+;285.1169:[C10H18O9+2H]+H+;288.1281:[C13H17O7+2H]+H+;297.1006:[C14H16O7]+H+;454.1088:[C20H24O12-2H]+;455.1073:[C20H24O12-H]+ UHFFFAOYSA YCEAKPBEZWCNSI 75.82649958918743 108.0524_45.0;148.0826_11.0;149.0599_92.4;150.0624_13.2;167.067_13.0;210.0423_11.0;267.0384_14.0;283.0704_25.0;285.0482_30.0;285.1169_11.7;288.1281_10.0;297.1006_19.2;454.1088_37.5;455.1073_15.7 14 52 671 671_CNP0288621 0.004749958335416522 0.2356885169209537 InChI=1S/C21H30O14/c1-8-21(2,29)20(28)32-7-11-9(4-13(23)33-8)10(17(27)30-3)6-31-18(11)35-19-16(26)15(25)14(24)12(5-22)34-19/h6,8-9,11-12,14-16,18-19,22,24-26,29H,4-5,7H2,1-3H3 1268.0;1056.0;1268.0;720.0;808.0;708.0;1068.0;1156.0;1256.0;908.0;808.0;1268.0;1168.0;808.0;1144.0 2 57.0705:[C]([C])[C][C];108.0524:[C]([C][O])([C]([O])[O])[O];148.0826:[C]([C])(C([C])(C(=O)O[C])[O])[O];150.0624:[C]([C][O])([C]([C]([C][O])[O])[O])[O];167.067:[C]1([C])C(=[C]O[C][C]1[C])C(=O)O[C];210.0423:[C]1([C])C(=[C]O[C][C]1[C]O[C]=O)C(=O)O[C];242.1063:[C]1([C])C([C])(C(=O)O[C][C][C]([C]C(=O)O1)[C]=[C])[O];269.0328:[C]1([C]C(=O)[O])C(=[C]O[C]([C]1[C]O[C]=O)[O])C(=O)O[C];279.0911:[C]1([C])[C]([C])C(=O)O[C][C][C]([C]C(=O)O1)C(=[C])C(=O)O[C];283.0704:[C]1([C])C([C])(C(=O)O[C][C]2[C]([C]C(=O)O1)[C]=[C]O[C]2[O])[O];285.0482:C1(=[C]O[C]([C][C]1)O[C]2[C]([C]([C]([C]O2)[O])[O])[O])C(=O)O[C];288.1281:[C]1([C])[C]=[C]O[C]([C]1[C])O[C]2[C]([C]([C]([C]([C][O])O2)[O])[O])[O];297.1006:[C]1([C])C([C])(C(=O)O[C][C]2[C]([C]C(=O)O1)C(=[C]O[C]2)[C]=O)[O];454.1088:[C]1([C])C([C])(C(=O)O[C][C]2[C]([C]C(=O)O1)C(=[C]O[C]2O[C]3[C]([C]([C][C]O3)[O])[O])C(=O)O[C])[O];455.1073:[C]1([C])C([C])(C(=O)O[C][C]2[C]([C]C(=O)O1)C(=[C]O[C]2O[C]3[C]([C]([C][C]O3)[O])[O])C(=O)O[C])[O] 506.1635556399999 CNP0356553 C21H30O14 57.0705:[C4H6+2H]+H+;108.0524:[C3H5O4+2H]+H+;148.0826:[C6H10O4+H]+H+;150.0624:[C5H10O5]+;167.067:[C9H11O3]+;210.0423:[C10H11O5-H]+;242.1063:[C12H15O5+2H]+H+;269.0328:[C11H11O8-2H]+;279.0911:[C14H16O6-H]+;283.0704:[C13H16O7-H]+;285.0482:[C12H14O8-H]+;288.1281:[C13H19O7]+H+;297.1006:[C14H16O7]+H+;454.1088:[C20H24O12-2H]+;455.1073:[C20H24O12-H]+ UHFFFAOYSA NDPFCAJCPPZJJR 75.56166563309573 57.0705_64.9;108.0524_45.0;148.0826_11.0;150.0624_13.2;167.067_13.0;210.0423_11.0;242.1063_17.5;269.0328_14.7;279.0911_17.7;283.0704_25.0;285.0482_30.0;288.1281_10.0;297.1006_19.2;454.1088_37.5;455.1073_15.7 15 52 671 671_CNP0356553 0.004730176318546329 0.215048953900086 InChI=1S/C21H30O14/c1-7(23)32-16-11-9(18(28)30-4)6-31-19(12(11)21(3,29)17(16)33-8(2)24)35-20-15(27)14(26)13(25)10(5-22)34-20/h6,10-17,19-20,22,25-27,29H,5H2,1-4H3 1256.0;908.0;1868.0;1268.0;808.0;720.0;820.0;708.0;1168.0;808.0;1156.0;1156.0 2 108.0524:[C]([C][O])([C]([O])[O])[O];148.0826:[C]1([C])[C]([C]([C]([C]O1)[O])[O])[O];150.0624:[C]([C][O])([C]([C]([C][O])[O])[O])[O];210.0423:C([C])(=O)O[C][C]1C(=[C]O[C][C]1)C(=O)O[C];242.1063:C([C])(=O)O[C]1[C]([C]=[C])[C]C([C])([C]1OC([C])=O)[O];279.0911:C([C])(=O)O[C]1[C](C(=[C])C(=O)O[C])[C][C]([C])[C]1OC([C])=O;283.0704:C([C])(=O)O[C]1[C]2[C]=[C]O[C]([C]2C([C])([C]1OC([C])=O)[O])[O];285.0482:C1(=[C]O[C]([C][C]1)O[C]2[C]([C]([C]([C]([C][O])O2)[O])[O])[O])[C]=O;288.1281:C([C])(=O)O[C]1[C][C]([C](O[C])O[C])C([C])([C]1OC([C])=O)[O];297.1006:C([C])(=O)O[C]1[C]2C(=[C]O[C][C]2C([C])([C]1OC([C])=O)[O])[C]=O;454.1088:C([C])(=O)O[C]1[C]2C(=[C]O[C]([C]2C([C])([C]1OC([C])=O)[O])O[C]3[C]([C]([C][C]O3)[O])[O])C(=O)O[C];455.1073:C([C])(=O)O[C]1[C]2C(=[C]O[C]([C]2C([C])([C]1OC([C])=O)[O])O[C]3[C]([C]([C][C]O3)[O])[O])C(=O)O[C] 506.1635556399999 CNP0292870 C21H30O14 108.0524:[C3H5O4+2H]+H+;148.0826:[C6H10O4+H]+H+;150.0624:[C5H10O5]+;210.0423:[C10H11O5-H]+;242.1063:[C12H15O5+2H]+H+;279.0911:[C14H16O6-H]+;283.0704:[C13H16O7-H]+;285.0482:[C12H14O8-H]+;288.1281:[C13H17O7+2H]+H+;297.1006:[C14H16O7]+H+;454.1088:[C20H24O12-2H]+;455.1073:[C20H24O12-H]+ UHFFFAOYSA HEGRCZUAZWXOCJ 68.94462811183598 108.0524_45.0;148.0826_11.0;150.0624_13.2;210.0423_11.0;242.1063_17.5;279.0911_17.7;283.0704_25.0;285.0482_30.0;288.1281_10.0;297.1006_19.2;454.1088_37.5;455.1073_15.7 12 52 671 671_CNP0292870 0.004653288915927742 0.1882252792002415 InChI=1S/C21H30O14/c1-29-10-4-9(18(27)31-3)5-11(30-2)15(10)34-19-16(14(25)13(24)12(6-22)33-19)35-20-17(26)21(28,7-23)8-32-20/h4-5,12-14,16-17,19-20,22-26,28H,6-8H2,1-3H3 908.0;1244.0;808.0;808.0;820.0;360.0;1256.0;796.0;920.0;460.0 2 148.0826:[C]1([C][O])[C]([C]([C][C]O1)[O])[O];150.0624:[C]1([C](C([C][O])([C]O1)[O])[O])[O];167.067:c1([c][c][c]c([c]1)O[C])C(=O)O[C];210.0423:c1([c]c(c(c([c]1)O[C])[O])O[C])C(=O)O[C];267.0384:c1([c]c(c(c([c]1)O[C])O[C]O[C][C][O])[O])C(=O)O[C];283.0704:c1([c]c(c(c([c]1)O[C])O[C]O[C][C][O])O[C])C(=O)O[C];288.1281:[c]1[c]c(c(c([c]1)O[C])O[C]O[C]([C][O])[C]([C][O])[O])O[C];297.1006:[c]1[c]c(c(c([c]1)O[C])O[C]2[C][C]([C]([C]([C][O])O2)[O])[O])O[C];454.1088:c1([c]c(c(c([c]1)O[C])O[C]2[C]([C]([C]([C]O2)[O])[O])O[C]3[C](C([C])([C]O3)[O])[O])O[C])C(=O)O[C];455.1073:c1([c]c(c(c([c]1)O[C])O[C]2[C]([C]([C]([C]O2)[O])[O])O[C]3[C](C([C])([C]O3)[O])[O])O[C])C(=O)O[C] 506.1635556399999 CNP0287446 C21H30O14 148.0826:[C6H10O4+H]+H+;150.0624:[C5H9O5]+H+;167.067:[C9H8O3+2H]+H+;210.0423:[C10H11O5-H]+;267.0384:[C12H13O7-2H]+;283.0704:[C13H16O7-H]+;288.1281:[C13H17O7+2H]+H+;297.1006:[C14H18O7-H]+;454.1088:[C20H24O12-2H]+;455.1073:[C20H24O12-H]+ UHFFFAOYSA VJJIKWUIJVQWMQ 60.34496629886633 148.0826_11.0;150.0624_13.2;167.067_13.0;210.0423_11.0;267.0384_14.0;283.0704_25.0;288.1281_10.0;297.1006_19.2;454.1088_37.5;455.1073_15.7 10 52 671 671_CNP0287446 0.00456771257709925 0.1797354470048298 InChI=1S/C21H30O14/c1-8(23)32-12-5-21(29)10(17(28)30-4)7-31-19(16(21)20(12,3)35-9(2)24)34-18-15(27)14(26)13(25)11(6-22)33-18/h7,11-16,18-19,22,25-27,29H,5-6H2,1-4H3 1256.0;908.0;1268.0;808.0;720.0;820.0;708.0;1168.0;808.0 2 108.0524:[C]([C][O])([C]([O])[O])[O];148.0826:[C]1([C])[C]([C]([C]([C]O1)[O])[O])[O];150.0624:[C]([C][O])([C]([C]([C][O])[O])[O])[O];242.1063:C([C])(=O)O[C]1[C]C([C]=[C])([C]C1([C])OC([C])=O)[O];279.0911:C([C])(=O)O[C]1[C][C](C(=[C])C(=O)O[C])[C]C1([C])OC([C])=O;283.0704:C([C])(=O)O[C]1[C]C2([C]=[C]O[C]([C]2C1([C])OC([C])=O)[O])[O];297.1006:C([C])(=O)O[C]1[C]C2(C(=[C]O[C][C]2C1([C])OC([C])=O)[C]=O)[O];454.1088:C([C])(=O)O[C]1[C]C2(C(=[C]O[C]([C]2C1([C])OC([C])=O)O[C]3[C]([C]([C][C]O3)[O])[O])C(=O)O[C])[O];455.1073:C([C])(=O)O[C]1[C]C2(C(=[C]O[C]([C]2C1([C])OC([C])=O)O[C]3[C]([C]([C][C]O3)[O])[O])C(=O)O[C])[O] 506.1635556399999 CNP0177893 C21H30O14 108.0524:[C3H5O4+2H]+H+;148.0826:[C6H10O4+H]+H+;150.0624:[C5H10O5]+;242.1063:[C12H15O5+2H]+H+;279.0911:[C14H16O6-H]+;283.0704:[C13H16O7-H]+;297.1006:[C14H16O7]+H+;454.1088:[C20H24O12-2H]+;455.1073:[C20H24O12-H]+ UHFFFAOYSA AFYFEYBXHGGKIV 57.62312872268125 108.0524_45.0;148.0826_11.0;150.0624_13.2;242.1063_17.5;279.0911_17.7;283.0704_25.0;297.1006_19.2;454.1088_37.5;455.1073_15.7 9 52 671 671_CNP0177893 0.004511145977633585 0.0531300080198083 InChI=1S/C22H28Cl2N8O2/c23-15-5-9-17(10-6-15)29-21(33)31-19(25)27-13-3-1-2-4-14-28-20(26)32-22(34)30-18-11-7-16(24)8-12-18/h5-12H,1-4,13-14H2,(H4,25,27,29,31,33)(H4,26,28,30,32,34) 653.0;1572.0;1837.0;1529.0;1529.0;405.0;710.0 2 57.0705:[C]([C])[C][C];108.0524:[c]([c])c([c][c])[N][C][O];149.0599:[c]([c])c([c][c])[N]C(=N[C]=[N])[O];150.0624:[c]([c])c([c][c])[N]C(=N[C]=[N])[O];210.0423:[c]1[c]c([c][c]c1[N]C(=NC(=[N])[N])[O])Cl;242.1063:[C]([C])[C][C][N]C(=[N])N=C([N][c][c][c][c]Cl)[O];283.1508:[C]([C][C][C][N]C(=[N])N=C([N])[O])[C][C][N]C(=[N])N=C([N])[O] 506.171227496 CNP0239418 C22H28Cl2N8O2 57.0705:[C4H8]+H+;108.0524:[C6H6NO]+;149.0599:[C7H7N3O]+;150.0624:[C7H7N3O]+H+;210.0423:[C8H8ClN4O-H]+;242.1063:[C10H14ClN4O]+H+;283.1508:[C10H20N8O2-H]+ UHFFFAOYSA BAYQPBKSOMKZEG 17.033464139548578 57.0705_64.9;108.0524_45.0;149.0599_92.4;150.0624_13.2;210.0423_11.0;242.1063_17.5;283.1508_10.7 7 52 671 671_CNP0239418 0.0039110998251499765 0.0371513217641959 InChI=1S/C21H30O14/c1-9(22)28-7-14-17(31-11(3)24)19(33-13(5)26)21(34-14)35-15-8-29-20(27-6)18(32-12(4)25)16(15)30-10(2)23/h14-21H,7-8H2,1-6H3 1528.0;796.0;1256.0;1244.0 2 148.0826:C([C])(=O)O[C][C](O[C])O[C];162.1002:C([C])(=O)O[C]([C])[C](O[C])O[C];285.0482:C([C])(=O)O[C][C]O[C]1[C]([C]([C]O1)OC([C])=O)OC([C])=O;288.1281:C([C])(=O)O[C][C][C]([C]([C]O[C][C])OC([C])=O)OC([C])=O 506.1635556399999 CNP0257306 C21H30O14 148.0826:[C6H10O4+H]+H+;162.1002:[C7H11O4+2H]+H+;285.0482:[C12H15O8-2H]+;288.1281:[C13H18O7+H]+H+ UHFFFAOYSA ADFKSPYCRDVQMC 11.910702267752937 148.0826_11.0;162.1002_12.2;285.0482_30.0;288.1281_10.0 4 52 671 671_CNP0257306 0.003978046870054129 0.0370631115604954 InChI=1S/C21H30O14/c1-9(22)30-14-7-29-21(19(34-13(5)26)16(14)31-10(2)23)35-15-8-28-20(27-6)18(33-12(4)25)17(15)32-11(3)24/h14-21H,7-8H2,1-6H3 1528.0;796.0;1256.0;1256.0 2 148.0826:C([C])(=O)O[C][C](O[C])O[C];162.1002:C([C])(=O)O[C]([C])[C](O[C])O[C];285.0482:C([C])(=O)O[C]1[C]([C]O[C]([C]1OC([C])=O)O[C][C])O[C]=O;288.1281:C([C])(=O)O[C]([C])[C]([C]([C]O[C][C])OC([C])=O)OC([C])=O 506.1635556399999 CNP0117207 C21H30O14 148.0826:[C6H10O4+H]+H+;162.1002:[C7H11O4+2H]+H+;285.0482:[C12H15O8-2H]+;288.1281:[C13H18O7+H]+H+ UHFFFAOYSA UFXGTTMJHOCPOR 11.882422103727466 148.0826_11.0;162.1002_12.2;285.0482_30.0;288.1281_10.0 4 52 671 671_CNP0117207 0.003982644642803493 0.0361686331740044 InChI=1S/C21H30O14/c1-10(22)28-7-16(31-12(3)24)8-30-21-20(34-15(6)27)19(33-14(5)26)18(32-13(4)25)17(35-21)9-29-11(2)23/h16-21H,7-9H2,1-6H3 1551.0;1244.0;1303.0;1256.0 2 148.0826:C([C])(=O)O[C][C]O[C]O[C];162.1002:[C]([C])O[C][C]([C][O])OC([C])=O;285.0482:C([C])(=O)O[C]([C][C]O[C]=O)[C]([C]OC([C])=O)OC([C])=O;288.1281:[C]([C])O[C][C][C]([C]([C]OC([C])=O)OC([C])=O)OC([C])=O 506.1635556399999 CNP0173887 C21H30O14 148.0826:[C6H9O4+2H]+H+;162.1002:[C7H11O4+2H]+H+;285.0482:[C12H15O8-2H]+;288.1281:[C13H18O7+H]+H+ UHFFFAOYSA FWIUOWWMLLPLFJ 11.595652609655188 148.0826_11.0;162.1002_12.2;285.0482_30.0;288.1281_10.0 4 52 671 671_CNP0173887 0.004036937785291473 0.036139585752326 InChI=1S/C21H30O14/c1-10(22)28-7-16(8-29-11(2)23)34-21-20(33-15(6)27)19(32-14(5)26)18(31-13(4)25)17(35-21)9-30-12(3)24/h16-21H,7-9H2,1-6H3 1551.0;1268.0;1303.0;1256.0 2 148.0826:C([C])(=O)O[C][C]([C])O[C][O];162.1002:[C]([C])O[C][C]([C]OC([C])=O)[O];285.0482:C([C])(=O)O[C]([C][C]O[C]=O)[C]([C]OC([C])=O)OC([C])=O;288.1281:[C]([C])O[C][C][C]([C]([C]OC([C])=O)OC([C])=O)OC([C])=O 506.1635556399999 CNP0244721 C21H30O14 148.0826:[C6H9O4+2H]+H+;162.1002:[C7H11O4+2H]+H+;285.0482:[C12H15O8-2H]+;288.1281:[C13H18O7+H]+H+ UHFFFAOYSA UKYVGQJPUFNXKS 11.58634001524865 148.0826_11.0;162.1002_12.2;285.0482_30.0;288.1281_10.0 4 52 671 671_CNP0244721 0.004036819617130053 0.0080677786587471 InChI=1S/C21H30O14/c1-9(22)30-14-7-28-20(27-6)18(16(14)32-11(3)24)35-21-19(34-13(5)26)17(33-12(4)25)15(8-29-21)31-10(2)23/h14-21H,7-8H2,1-6H3 796.0;1256.0 2 148.0826:C([C])(=O)O[C][C]O[C]O[C];162.1002:C([C])(=O)O[C][C][C](O[C])O[C] 506.1635556399999 CNP0127758 C21H30O14 148.0826:[C6H10O4+H]+H+;162.1002:[C7H11O4+2H]+H+ UHFFFAOYSA CFRWRRILVLYFDK 2.5865273428596183 148.0826_11.0;162.1002_12.2 2 52 671 671_CNP0127758 0.003865242742400176 0.0080677786587471 InChI=1S/C21H30O14/c1-9(22)30-14-8-29-21(19(34-13(5)26)16(14)32-11(3)24)35-17-15(31-10(2)23)7-28-20(27-6)18(17)33-12(4)25/h14-21H,7-8H2,1-6H3 796.0;1256.0 2 148.0826:C([C])(=O)O[C][C](O[C])O[C];162.1002:C([C])(=O)O[C]([C])[C](O[C])O[C] 506.1635556399999 CNP0168954 C21H30O14 148.0826:[C6H10O4+H]+H+;162.1002:[C7H11O4+2H]+H+ UHFFFAOYSA FUOADVQNVMOQSE 2.5865273428596183 148.0826_11.0;162.1002_12.2 2 52 671 671_CNP0168954 0.003865242742400176 0.0 InChI=1S/C21H30O14/c1-10(22)29-8-17(31-12(3)24)19(33-14(5)26)21(35-16(7)28)20(34-15(6)27)18(32-13(4)25)9-30-11(2)23/h17-21H,8-9H2,1-7H3 2 506.1635556399999 CNP0146943 C21H30O14 UHFFFAOYSA UZIIHSGPIUZAET 0.0 0 52 671 671_CNP0146943 0.0037993811247312935 1.0 InChI=1S/C12H9ClO2/c1-15-12(14)10-7-11(13)9-6-4-2-3-5-8(9)10/h2-7H,1H3 1684.0;1203.0;1784.0;1303.0;1784.0;1967.0;1224.0;2167.0;1324.0;460.0;1584.0;360.0;1584.0;1324.0;1772.0;2284.0;460.0;1672.0;1584.0;1584.0;1672.0;1572.0;1772.0;1562.0;1684.0;1324.0;1224.0;1684.0;1784.0;1784.0;1584.0;1967.0;348.0;1584.0 2 98.9593:[c]([c][c]Cl)[C]=O;99.9608:[c]([c][c]Cl)[C]=O;106.9633:c1([c])-[c]c([c][c]1)Cl;116.9697:[c]([c][c]Cl)C(=O)[O];116.9854:[c]([c][c]Cl)C(=O)[O];120.9797:[c]([c])c1-[c]c([c][c]1)Cl;125.0107:[c]([c][c][c][c][c]Cl)[c];132.979:[c]([c])c1-c([c])c([c][c]1)Cl;133.0171:c1([c])-[c][c][c]c1C(=O)O[C];134.9599:c1([c])-[c]c([c]c1[C]=O)Cl;134.9965:[c]1[c][c][c]c(-[c][c]1)[c]Cl;137.0119:[c]1[c][c][c]c(-[c][c]1)[c]Cl;138.954:[c]1-[c]c([c]c1Cl)C(=O)[O];138.9912:c1([c])-[c]c([c]c1[C]=O)Cl;143.0014:[c]1-[c]c([c]c1Cl)C(=O)[O];152.9737:c1([c])-[c]c([c]c1C(=O)[O])Cl;153.0063:c1([c])-[c]c([c]c1[C]O[C])Cl;161.0126:[c]1[c][c][c]c2-c([c]1)[c][c]c2Cl;162.9884:[c]([c])c1-c([c])c([c]c1[C]=O)Cl;164.9857:[c]([c])c1-[c]c([c]c1C(=O)[O])Cl;170.9988:[c]1[c][c][c]c2-c([c]1)c([c]c2Cl)[C];172.9849:[c]([c])c1-c([c][c])c([c]c1[C]=O)Cl;175.027:[c]1[c][c][c]c2-c([c]1)c([c]c2Cl)[C];176.9735:[c]([c])c1-c([c])c([c]c1C(=O)[O])Cl;179.0224:[c]([c])c1-c([c])c([c]c1[C]O[C])Cl;181.0:[c]([c])c1-[c]c([c]c1C(=O)O[C])Cl;181.0366:[c]([c])c1-c([c])c([c]c1[C]O[C])Cl;183.0194:[c]([c])c1-[c]c([c]c1C(=O)O[C])Cl;186.9937:[c]1[c][c][c]c2-c([c]1)c([c]c2Cl)[C]=O;189.0052:[c]1[c][c][c]c2-c([c]1)c([c]c2Cl)[C]=O;193.0027:[c]([c])c1-c([c])c([c]c1C(=O)O[C])Cl;197.0334:[c][c][c][c][c]c([c][c]C(=O)O[C])Cl;207.0173:[c]1[c][c][c]c2-c([c]1)c([c]c2Cl)C(=O)[O];210.0434:[c]([c][c][c][c]c([c][c]C(=O)O[C])Cl)[c] 220.029107208 CNP0041971 C12H9ClO2 98.9593:[C4ClO]+;99.9608:[C4ClO]+H+;106.9633:[C6H2Cl-2H]+;116.9697:[C4HClO2]+H+;116.9854:[C4HClO2]+H+;120.9797:[C7H3Cl-H]+;125.0107:[C7H5Cl]+H+;132.979:[C8H4Cl-2H]+;133.0171:[C8H5O2]+;134.9599:[C7HClO-H]+;134.9965:[C8H5Cl-H]+;137.0119:[C8H5Cl]+H+;138.954:[C6HClO2-H]+;138.9912:[C7HClO+2H]+H+;143.0014:[C6HClO2+2H]+H+;152.9737:[C7H2ClO2]+;153.0063:[C8H5ClO]+H+;161.0126:[C10H6Cl]+;162.9884:[C9H3ClO]+H+;164.9857:[C8H3ClO2-H]+;170.9988:[C11H5Cl-H]+;172.9849:[C10H4ClO-2H]+;175.027:[C11H5Cl+2H]+H+;176.9735:[C9H4ClO2-2H]+;179.0224:[C10H7ClO]+H+;181.0:[C9H6ClO2]+;181.0366:[C10H7ClO+2H]+H+;183.0194:[C9H6ClO2+H]+H+;186.9937:[C11H5ClO-H]+;189.0052:[C11H5ClO]+H+;193.0027:[C10H7ClO2-H]+;197.0334:[C10H8ClO2+H]+H+;207.0173:[C11H6ClO2+H]+H+;210.0434:[C11H9ClO2+H]+H+ UHFFFAOYSA HEUOHXSHPVULTJ 844.2129863151357 98.9593_682.2;99.9608_243.7;106.9633_52.4;116.9697_304.6;116.9854_207.1;120.9797_231.5;125.0107_87.7;132.979_52.4;133.0171_73.1;134.9599_70.7;134.9965_438.6;137.0119_52.4;138.954_54.8;138.9912_633.5;143.0014_134.0;152.9737_56.0;153.0063_925.9;161.0126_62.1;162.9884_158.4;164.9857_64.6;170.9988_82.8;172.9849_194.9;175.027_54.8;176.9735_146.2;179.0224_207.1;181.0_207.1;181.0366_119.4;183.0194_104.8;186.9937_107.2;189.0052_71.9;193.0027_73.1;197.0334_115.7;207.0173_268.0;210.0434_56.0 34 92 2048 2048_CNP0041971 0.9881652460753543 0.9797535272073074 InChI=1S/C12H9ClO2/c1-6-3-4-8-9(14)5-7(2)12(15)10(8)11(6)13/h3-5H,1-2H3 1044.0;2648.0;1539.0;1539.0;1408.0;1572.0;960.0;1672.0;696.0;1060.0;2184.0;1291.0;1091.0;896.0;1244.0;2284.0;448.0;1672.0;1672.0;696.0;1224.0;1244.0;1539.0;1439.0;1144.0;1234.0;1572.0;696.0;1903.0;1244.0;1408.0 2 63.9974:[c]([c])C([C])=O;79.0217:C([C])(=[C][C])[C]=O;86.9569:[c]([c][C]=O)Cl;88.99:[c]([c][C]=O)Cl;106.9633:[c]1[c][c]c([c][c]1)Cl;116.9854:[C]1=[C]C(c([c])[c]C1=O)=O;125.0107:[c]1[c]c([C])c([c][c]1)Cl;133.0171:C1([C])=[C]C(c([c])[c]C1=O)=O;134.9599:[c]1[c][c]c([c]c1[C]=O)Cl;134.9965:[c]1[c]c([C])c([c]c1[C])Cl;137.0119:[c]1[c]c([C])c([c]c1[C])Cl;138.9912:[c]1[c][c]c([c]c1[C]=O)Cl;143.0014:[c]1[c]c([C])[c]c(c1[C]=O)[C]=O;152.9737:[C]1=[C]C([c]c([c]Cl)C1=O)=O;153.0063:[c]1[c]c([C])c([c]c1[C]=O)Cl;161.0126:[c]1[c]c([C])c(c([c]1)[C][C][C])Cl;162.9576:[c]1[c][c]c(c(c1[C]=O)[C]=O)Cl;162.9884:[c]1[c][c]c(c([c]1)C([C][C])=O)Cl;164.9857:[c]1[c][c]c(c(c1[C]=O)[C]=O)Cl;175.027:[c]1[c]c([C])c(c([c]1)[C]C([C])=[C])Cl;176.9735:[c]1[c][c]c(c(c1C([C])=O)[C]=O)Cl;179.0224:[c]1[c]c([C])c(c([c]1)C([C][C])=O)Cl;181.0:[c]1[c]c([C])c(c(c1[C]=O)[C]=O)Cl;181.0366:[c]1[c]c([C])c(c([c]1)C([C][C])=O)Cl;183.0194:[c]([C])c([c]C(C([C])=[C][C]=O)=O)Cl;186.9937:[c]1[c][c]c(c2c1[C][C]=C([C])C2=O)Cl;189.0052:[c]1[c][c]c(c2c1[C][C]=C([C])C2=O)Cl;193.0027:[c]1[c][c]c(c2c1C([C]=[C]C2=O)=O)Cl;197.0334:c([C])([c])c([c]C(C([C])=[C][C]=O)=O)Cl;207.0173:[c]1[c][c]c(c2c1C([C]=C([C])C2=O)=O)Cl;210.0434:[c][c]c([C])c([c]C(C([C])=[C][C]=O)=O)Cl 220.029107208 CNP0078100 C12H9ClO2 63.9974:[C4H2O-2H]+;79.0217:[C5H4O-H]+;86.9569:[C3ClO]+;88.99:[C3ClO+H]+H+;106.9633:[C6H2Cl-2H]+;116.9854:[C7H2O2-H]+;125.0107:[C7H5Cl]+H+;133.0171:[C8H5O2]+;134.9599:[C7H2ClO-2H]+;134.9965:[C8H5Cl-H]+;137.0119:[C8H5Cl]+H+;138.9912:[C7H2ClO+H]+H+;143.0014:[C9H5O2-2H]+;152.9737:[C7HClO2]+H+;153.0063:[C8H5ClO]+H+;161.0126:[C10H8Cl-2H]+;162.9576:[C8H2ClO2-2H]+;162.9884:[C9H5ClO-H]+;164.9857:[C8H2ClO2]+;175.027:[C11H9Cl-H]+;176.9735:[C9H3ClO2-H]+;179.0224:[C10H8ClO]+;181.0:[C9H5ClO2]+H+;181.0366:[C10H8ClO+H]+H+;183.0194:[C9H7ClO2]+H+;186.9937:[C11H6ClO-2H]+;189.0052:[C11H6ClO]+;193.0027:[C10H3ClO2+2H]+H+;197.0334:[C10H8ClO2+H]+H+;207.0173:[C11H6ClO2+H]+H+;210.0434:[C11H9ClO2+H]+H+ UHFFFAOYSA YCCXVFNHLXWDSE 827.1206510564685 63.9974_68.2;79.0217_119.4;86.9569_63.4;88.99_90.2;106.9633_52.4;116.9854_207.1;125.0107_87.7;133.0171_73.1;134.9599_70.7;134.9965_438.6;137.0119_52.4;138.9912_633.5;143.0014_134.0;152.9737_56.0;153.0063_925.9;161.0126_62.1;162.9576_633.5;162.9884_158.4;164.9857_64.6;175.027_54.8;176.9735_146.2;179.0224_207.1;181.0_207.1;181.0366_119.4;183.0194_104.8;186.9937_107.2;189.0052_71.9;193.0027_73.1;197.0334_115.7;207.0173_268.0;210.0434_56.0 31 92 2048 2048_CNP0078100 1.0 0.7653439202049438 InChI=1S/C12H9ClO2/c13-12-7-10(15)5-6-11(12)8-1-3-9(14)4-2-8/h1-7,14-15H 1662.0;1784.0;1684.0;1224.0;1224.0;2448.0;2648.0;2548.0;1784.0;1772.0;1584.0;1672.0;1324.0;908.0;2648.0;460.0;1224.0;1784.0;1584.0;2548.0;1684.0;2548.0;1584.0;1784.0;1224.0;1224.0;1584.0;2648.0 2 79.0217:[c][c]c([c][c])[O];88.99:[c]([c][c]Cl)[O];98.9593:[c]([c]c([c])Cl)[O];99.9608:[c]([c]c([c])Cl)[O];106.9633:[c]1[c][c][c]c([c]1)Cl;118.9682:[c]1[c][c][c]c(c1-[c])Cl;120.9797:[c]1[c][c][c]c(c1-[c])Cl;125.0107:c([c])([c])-c([c])c([c])Cl;132.979:[c]1[c][c][c]c(c1-[c][c])Cl;133.0171:[c]([c][c]-[c][c][c][c][O])[c][O];134.9965:[c]1[c][c][c]c(c1-[c][c])Cl;137.0119:[c]1[c][c][c]c(c1-[c][c])Cl;138.9912:[c]1[c]c([c]c(c1-[c])Cl)[O];153.0063:[c]1[c]c([c]c(c1-[c][c])Cl)[O];161.0126:[c][c]c([c])-c1[c][c][c][c]c1Cl;162.9884:[c]([c][c]-c([c][c])[c]Cl)c([c])[O];170.9988:[c][c]c([c][c])-c1[c][c][c][c]c1Cl;175.027:[c][c]c([c][c])-c1[c][c][c][c]c1Cl;179.0224:[c][c]c([c])-c1[c][c]c([c]c1Cl)[O];181.0:[c]([c][c]-[c]c([c][c][O])Cl)c([c])[O];181.0366:[c]([c][c]-c([c][c])c([c])Cl)c([c])[O];183.0194:[c]([c][c]-[c]c([c][c][O])Cl)c([c])[O];186.9937:[c]([c][c]-c1[c][c]c([c]c1Cl)[O])[c][c];189.0052:[c]([c][c]-c1[c][c]c([c]c1Cl)[O])[c][c];193.0027:[c]([c][c]-c1[c][c]c([c]c1Cl)[O])[c][O];197.0334:[c]([c][c]-c([c][c][c][O])[c]Cl)c([c])[O];201.009:[c]1[c]c([c][c][c]1)-c2[c][c]c([c]c2Cl)[O];207.0173:[c]([c][c]-c1[c][c]c([c]c1Cl)[O])c([c])[O] 220.029107208 CNP0335673 C12H9ClO2 79.0217:[C5H4O-H]+;88.99:[C3H2ClO]+;98.9593:[C4H2ClO-2H]+;99.9608:[C4H2ClO-H]+;106.9633:[C6H2Cl-2H]+;118.9682:[C7H2Cl-2H]+;120.9797:[C7H2Cl]+;125.0107:[C7H4Cl+H]+H+;132.979:[C8H3Cl-H]+;133.0171:[C8H6O2-H]+;134.9965:[C8H3Cl]+H+;137.0119:[C8H3Cl+2H]+H+;138.9912:[C7H4ClO]+;153.0063:[C8H5ClO]+H+;161.0126:[C10H5Cl]+H+;162.9884:[C9H6ClO-2H]+;170.9988:[C11H6Cl-2H]+;175.027:[C11H6Cl+H]+H+;179.0224:[C10H7ClO]+H+;181.0:[C9H6ClO2]+;181.0366:[C10H7ClO+2H]+H+;183.0194:[C9H6ClO2+H]+H+;186.9937:[C11H6ClO-2H]+;189.0052:[C11H6ClO]+;193.0027:[C10H7ClO2-H]+;197.0334:[C10H7ClO2+2H]+H+;201.009:[C12H7ClO-H]+;207.0173:[C11H8ClO2]+ UHFFFAOYSA SDDOUBZCBHJDLO 646.1132764343486 79.0217_119.4;88.99_90.2;98.9593_682.2;99.9608_243.7;106.9633_52.4;118.9682_182.7;120.9797_231.5;125.0107_87.7;132.979_52.4;133.0171_73.1;134.9965_438.6;137.0119_52.4;138.9912_633.5;153.0063_925.9;161.0126_62.1;162.9884_158.4;170.9988_82.8;175.027_54.8;179.0224_207.1;181.0_207.1;181.0366_119.4;183.0194_104.8;186.9937_107.2;189.0052_71.9;193.0027_73.1;197.0334_115.7;201.009_109.6;207.0173_268.0 28 92 2048 2048_CNP0335673 0.8555313266665479 0.6947227704501776 InChI=1S/C12H9ClO2/c13-7-3-5-10-8-9-4-1-2-6-11(9)12(14)15-10/h1-2,4,6,10H,7-8H2 2120.0;2032.0;1246.0;808.0;1684.0;1224.0;1584.0;1324.0;1539.0;1324.0;2284.0;696.0;1672.0;1772.0;1932.0;808.0;2132.0;1932.0;2032.0;796.0;2384.0;1932.0;1244.0;2132.0;2144.0 2 63.9974:c([c])([c])[C]=O;79.0217:C(#C[C])[C]([C])[O];116.9854:C(#[C])[C]1[C][c][c]C(=O)O1;125.0107:C(#C[C]Cl)[C][C][c][c];133.0171:[c]1[c][c]c([C])c([c]1)C(=O)[O];134.9965:C(#C[C]Cl)[C][C]c([c])[c];137.0119:C(#C[C]Cl)[C][C]c([c])[c];138.9912:C(#C[C]Cl)[C]([C][c][c])[O];143.0014:C(#C[C]Cl)[C]([C])O[C]=O;152.9737:C(#C[C]Cl)[C]OC([c][c])=O;153.0063:C(#C[C]Cl)[C]([C]c([c])[c])[O];155.009:[c]1[c][c][c]c([c]1)C(=O)O[C]C#[C];161.0126:C(#C[C]Cl)[C][C]c([c])[c][c][c];162.9884:C(#C[C]Cl)[C][C]c([c])[c][C]=O;164.9857:C(#C[C]Cl)[C]OC(c([c])[c])=O;175.027:[c]1[c][c]c([C][C]C#C[C]Cl)[c][c]1;179.0224:[c]([c][c][c][C][C](C#C[C]Cl)[O])[c];181.0:C(#C[C]Cl)[C]1[C]c([c])[c]C(=O)O1;181.0366:[c]([c][c][c][C][C](C#C[C]Cl)[O])[c];183.0194:C(#C[C]Cl)[C]1[C]c([c])[c]C(=O)O1;189.0052:[c]1[c][c][c]c([c]1)[C]O[C]C#C[C]Cl;193.0027:C(#C[C]Cl)[C]1[C][c]c([c][c])C(=O)O1;197.0334:[c]([c])[c][c]C(=O)O[C](C#C[C]Cl)[C];207.0173:[c]1[c][c][c]c([c]1)C(=O)O[C]C#C[C]Cl;210.0434:[c]([c][c])[c][c]C(=O)O[C](C#C[C]Cl)[C] 220.029107208 CNP0164783 C12H9ClO2 63.9974:[C4HO-H]+;79.0217:[C5H5O-2H]+;116.9854:[C7H3O2-2H]+;125.0107:[C7H5Cl]+H+;133.0171:[C8H6O2-H]+;134.9965:[C8H6Cl-2H]+;137.0119:[C8H6Cl]+;138.9912:[C7H5ClO-H]+;143.0014:[C6H5ClO2-H]+;152.9737:[C7H4ClO2-2H]+;153.0063:[C8H6ClO]+;155.009:[C10H5O2-2H]+;161.0126:[C10H8Cl-2H]+;162.9884:[C9H6ClO-2H]+;164.9857:[C8H4ClO2-2H]+;175.027:[C11H9Cl-H]+;179.0224:[C10H9ClO-H]+;181.0:[C9H6ClO2]+;181.0366:[C10H9ClO]+H+;183.0194:[C9H6ClO2+H]+H+;189.0052:[C11H7ClO-H]+;193.0027:[C10H7ClO2-H]+;197.0334:[C10H8ClO2+H]+H+;207.0173:[C11H7ClO2]+H+;210.0434:[C11H9ClO2+H]+H+ UHFFFAOYSA HIULLKVUQCDVBL 586.4939847028689 63.9974_68.2;79.0217_119.4;116.9854_207.1;125.0107_87.7;133.0171_73.1;134.9965_438.6;137.0119_52.4;138.9912_633.5;143.0014_134.0;152.9737_56.0;153.0063_925.9;155.009_62.1;161.0126_62.1;162.9884_158.4;164.9857_64.6;175.027_54.8;179.0224_207.1;181.0_207.1;181.0366_119.4;183.0194_104.8;189.0052_71.9;193.0027_73.1;197.0334_115.7;207.0173_268.0;210.0434_56.0 25 92 2048 2048_CNP0164783 0.8340364535992214 0.656033386491965 InChI=1S/C6H9N2O5P/c9-6(3-13-14(10,11)12)1-5-2-7-4-8-5/h2,4H,1,3H2,(H,7,8)(H2,10,11,12) 1225.0;992.0;1786.0;1661.0;883.0;1226.0;1760.0;360.0;1561.0;460.0;1560.0;1560.0;1225.0;348.0;448.0;435.0;1225.0;683.0 2 79.0217:[c]([C]C([C])=O)[c];87.045:[c][C]C([C][O])=O;96.962:P([O])([O])(=O)[O];98.9751:P([O])([O])(=O)[O];120.9797:[C]([C]O[P]([O])=O)=O;125.0107:[C]([C]OP([O])[O])=O;132.979:C([C])([C]O[P]([O])=O)=O;146.9778:[c][C]C([C]O[P]([O])=O)=O;153.0063:C([C])([C]OP([O])([O])=O)=O;155.009:C([C])([C]OP([O])([O])=O)=O;164.9857:[c][C]C([C]OP([O])([O])=O)=O;172.9849:[c]([C]C([C]O[P]([O])=O)=O)[c][n];179.0224:[c]([C]C([C]OP([O])([O])=O)=O)[c];186.9937:[c]([C]C([C]O[P]([O])=O)=O)[c]n[c];189.0052:[c]([C]C([C]O[P]([O])=O)=O)n[c][n];193.0027:[c]([C]C([C]OP([O])([O])=O)=O)n[c];201.009:c1([C]C([C]O[P]([O])=O)=O)[c]n[c]n1;207.0173:[c]([C]C([C]OP([O])([O])=O)=O)n[c][n] 220.024908018 CNP0359208 C6H9N2O5P 79.0217:[C5H5O-2H]+;87.045:[C4H4O2+2H]+H+;96.962:[H2O4P]+;98.9751:[H2O4P+H]+H+;120.9797:[C2H2O4P]+;125.0107:[C2H4O4P+H]+H+;132.979:[C3H4O4P-2H]+;146.9778:[C4H4O4P]+;153.0063:[C3H6O5P]+;155.009:[C3H6O5P+H]+H+;164.9857:[C4H6O5P]+;172.9849:[C5H5NO4P-H]+;179.0224:[C5H7O5P]+H+;186.9937:[C6H6NO4P]+;189.0052:[C5H6N2O4P]+;193.0027:[C5H8NO5P]+;201.009:[C6H7N2O4P-H]+;207.0173:[C5H8N2O5P]+ UHFFFAOYSA YCFFMSOLUMRAMD 553.8319043328133 79.0217_119.4;87.045_51.2;96.962_88.9;98.9751_718.8;120.9797_231.5;125.0107_87.7;132.979_52.4;146.9778_98.7;153.0063_925.9;155.009_62.1;164.9857_64.6;172.9849_194.9;179.0224_207.1;186.9937_107.2;189.0052_71.9;193.0027_73.1;201.009_109.6;207.0173_268.0 18 92 2048 2048_CNP0359208 0.7942725693702817 0.5336177425513315 InChI=1S/C7H10Cl2N4/c1-7(2,3)13-6-11-4(8)10-5(9)12-6/h1-3H3,(H,10,11,12,13) 1631.0;405.0;305.0;896.0;1731.0;1531.0;448.0;1531.0;1631.0;1531.0;305.0;1731.0 2 84.9591:Clc([n])n[c];88.99:Cl[c]n[c][N];98.9593:Clc([n])n[c][n];99.9608:Clc([n])n[c][n];114.9704:Clc([n])nc([n])[N];116.9854:Clc([n])nc([n])[N];134.9599:Cl[c]n[c]n[c]Cl;146.9454:Clc1nc(Cl)n[c]n1;147.9461:Clc1nc(Cl)n[c]n1;162.9576:Clc1nc(Cl)nc(n1)[N];193.0027:[C]([C])[N]c1nc(Cl)nc(Cl)n1;207.0173:[C]([C])([C])[N]c1nc(Cl)nc(Cl)n1 220.02825168 CNP0059434 C7H10Cl2N4 84.9591:[C2ClN2-2H]+;88.99:[C2HClN2]+H+;98.9593:[C2ClN3-2H]+;99.9608:[C2ClN3-H]+;114.9704:[C2HClN4-H]+;116.9854:[C2HClN4]+H+;134.9599:[C3Cl2N2]+H+;146.9454:[C3Cl2N3-H]+;147.9461:[C3Cl2N3]+;162.9576:[C3HCl2N4]+;193.0027:[C5H4Cl2N4+2H]+H+;207.0173:[C6H7Cl2N4+H]+H+ UHFFFAOYSA ASPFUMMXOGOLNI 450.4870279900009 84.9591_999.0;88.99_90.2;98.9593_682.2;99.9608_243.7;114.9704_78.0;116.9854_207.1;134.9599_70.7;146.9454_572.6;147.9461_57.3;162.9576_633.5;193.0027_73.1;207.0173_268.0 12 92 2048 2048_CNP0059434 0.7228464528827387 1.0 InChI=1S/C16H30O2/c1-15(2)13-11-9-7-5-3-4-6-8-10-12-14-16(17)18/h6,8,15H,3-5,7,9-14H2,1-2H3,(H,17,18) 696.0;696.0;348.0;896.0;696.0;696.0;348.0;348.0;896.0;708.0;696.0;808.0;696.0;1191.0;908.0;896.0;696.0;808.0;696.0;896.0;808.0;448.0;896.0;896.0;796.0;808.0;896.0;696.0;808.0;1191.0;1191.0;1203.0 2 55.0546:[C]([C])=[C][C];69.0704:[C]([C])=[C][C][C];71.0847:[C]([C])[C]([C])[C];79.0529:[C]([C])=[C][C][C][C];81.0696:[C]([C])=[C][C][C][C];83.0857:[C]([C])[C]=[C][C][C];85.1017:[C]([C])[C][C]([C])[C];87.0444:[C]([C])[C]C(=O)[O];93.0697:[C]([C])[C]=[C][C][C][C];95.0487:[C](=[C])[C][C][C][C]=O;95.086:[C]([C])[C]=[C][C][C][C];97.0653:[C](=[C])[C][C][C][C]=O;97.1009:[C]([C][C])[C]=[C][C][C];99.0818:[C](=[C])[C][C][C][C][O];107.0491:[C]([C])=[C][C][C][C][C]=O;107.0859:[C]([C][C])[C]=[C][C][C][C];109.1012:[C]([C][C])[C]=[C][C][C][C];111.0809:[C]([C])=[C][C][C][C][C]=O;111.1166:[C]([C][C][C])[C]=[C][C][C];121.1012:[C]([C][C][C])[C]=[C][C][C][C];125.0957:[C]([C])[C]=[C][C][C][C][C]=O;129.0901:[C]([C])=[C][C][C][C]C(=O)[O];135.1163:[C]([C][C][C][C])[C]=[C][C][C][C];149.1326:[C]([C][C][C][C][C])[C]=[C][C][C][C];150.1368:[C]([C][C][C][C][C])[C]=[C][C][C][C];153.1277:[C]([C][C][C])[C]=[C][C][C][C][C]=O;163.1488:[C]([C][C][C][C][C][C])[C]=[C][C][C][C];165.164:[C]([C][C][C][C][C][C])[C]=[C][C][C][C];167.1448:[C]([C][C][C][C])[C]=[C][C][C][C][C]=O;183.1753:[C]([C][C][C][C][C])[C]=[C][C][C][C][C][O];197.1882:[C]([C][C][C][C][C][C])[C]=[C][C][C][C][C][O];219.209:[C]([C][C][C][C][C][C][C]([C])[C])[C]=[C][C][C][C][C] 254.2245802 CNP0017632 C16H30O2 55.0546:[C4H6]+H+;69.0704:[C5H8]+H+;71.0847:[C5H11]+;79.0529:[C6H9-2H]+;81.0696:[C6H9]+;83.0857:[C6H10]+H+;85.1017:[C6H13]+;87.0444:[C4H7O2]+;93.0697:[C7H11-2H]+;95.0487:[C6H7O]+;95.086:[C7H11]+;97.0653:[C6H7O+H]+H+;97.1009:[C7H12]+H+;99.0818:[C6H9O+H]+H+;107.0491:[C7H9O-2H]+;107.0859:[C8H13-2H]+;109.1012:[C8H13]+;111.0809:[C7H9O+H]+H+;111.1166:[C8H14]+H+;121.1012:[C9H15-2H]+;125.0957:[C8H11O+H]+H+;129.0901:[C7H11O2+H]+H+;135.1163:[C10H17-2H]+;149.1326:[C11H19-2H]+;150.1368:[C11H19-H]+;153.1277:[C10H15O+H]+H+;163.1488:[C12H21-2H]+;165.164:[C12H21]+;167.1448:[C11H17O+H]+H+;183.1753:[C12H21O+H]+H+;197.1882:[C13H23O+H]+H+;219.209:[C16H28-H]+ UHFFFAOYSA LLPIORNGAIETEI 759.3374204629166 55.0546_334.4;69.0704_360.5;71.0847_178.1;79.0529_191.1;81.0696_695.0;83.0857_273.6;85.1017_390.9;87.0444_477.8;93.0697_695.0;95.0487_173.7;95.086_781.8;97.0653_286.7;97.1009_564.7;99.0818_173.7;107.0491_695.0;107.0859_477.8;109.1012_338.8;111.0809_477.8;111.1166_234.5;121.1012_825.3;125.0957_308.4;129.0901_282.3;135.1163_221.5;149.1326_382.2;150.1368_247.6;153.1277_434.3;163.1488_273.6;165.164_199.8;167.1448_321.4;183.1753_195.5;197.1882_195.5;219.209_191.1 32 46 1152 1152_CNP0017632 0.9415978473938414 1.0 InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h11-12H,2-10,13-15H2,1H3,(H,17,18) 696.0;696.0;348.0;896.0;696.0;696.0;348.0;348.0;896.0;708.0;696.0;808.0;696.0;1191.0;908.0;896.0;696.0;808.0;696.0;896.0;808.0;448.0;896.0;896.0;796.0;808.0;896.0;696.0;808.0;1191.0;1191.0;1203.0 2 55.0546:[C]([C])[C]=[C];69.0704:[C]([C])[C][C]=[C];71.0847:[C]([C])[C][C][C];79.0529:[C]([C])=[C][C][C][C];81.0696:[C]([C])=[C][C][C][C];83.0857:[C]([C])[C][C][C]=[C];85.1017:[C]([C])[C][C][C][C];87.0444:[C]([C])[C]C(=O)[O];93.0697:[C]([C])[C]=[C][C][C][C];95.0487:[C](=[C])[C][C][C][C]=O;95.086:[C]([C])[C]=[C][C][C][C];97.0653:[C](=[C])[C][C][C][C]=O;97.1009:[C]([C])[C][C][C][C]=[C];99.0818:[C](=[C])[C][C][C][C][O];107.0491:[C]([C])=[C][C][C][C][C]=O;107.0859:[C]([C])[C][C]=[C][C][C][C];109.1012:[C]([C])[C][C]=[C][C][C][C];111.0809:[C]([C])=[C][C][C][C][C]=O;111.1166:[C]([C])[C][C][C][C][C]=[C];121.1012:[C]([C])[C][C][C]=[C][C][C][C];125.0957:[C]([C])[C]=[C][C][C][C][C]=O;129.0901:[C]([C])=[C][C][C][C]C(=O)[O];135.1163:[C]([C])[C][C][C][C]=[C][C][C][C];149.1326:[C]([C])[C][C][C][C][C]=[C][C][C][C];150.1368:[C]([C])[C][C][C][C][C]=[C][C][C][C];153.1277:[C]([C])[C][C][C]=[C][C][C][C][C]=O;163.1488:[C]([C])[C][C][C][C][C][C]=[C][C][C][C];165.164:[C]([C])[C][C][C][C][C][C]=[C][C][C][C];167.1448:[C]([C])[C][C][C][C]=[C][C][C][C][C]=O;183.1753:[C]([C])[C][C][C][C][C]=[C][C][C][C][C][O];197.1882:[C]([C])[C][C][C][C][C][C]=[C][C][C][C][C][O];219.209:[C]([C])[C][C][C][C][C][C][C][C][C]=[C][C][C][C][C] 254.2245802 CNP0204286 C16H30O2 55.0546:[C4H6]+H+;69.0704:[C5H8]+H+;71.0847:[C5H11]+;79.0529:[C6H9-2H]+;81.0696:[C6H9]+;83.0857:[C6H10]+H+;85.1017:[C6H13]+;87.0444:[C4H7O2]+;93.0697:[C7H11-2H]+;95.0487:[C6H7O]+;95.086:[C7H11]+;97.0653:[C6H7O+H]+H+;97.1009:[C7H12]+H+;99.0818:[C6H9O+H]+H+;107.0491:[C7H9O-2H]+;107.0859:[C8H13-2H]+;109.1012:[C8H13]+;111.0809:[C7H9O+H]+H+;111.1166:[C8H14]+H+;121.1012:[C9H15-2H]+;125.0957:[C8H11O+H]+H+;129.0901:[C7H11O2+H]+H+;135.1163:[C10H17-2H]+;149.1326:[C11H19-2H]+;150.1368:[C11H19-H]+;153.1277:[C10H15O+H]+H+;163.1488:[C12H21-2H]+;165.164:[C12H21]+;167.1448:[C11H17O+H]+H+;183.1753:[C12H21O+H]+H+;197.1882:[C13H23O+H]+H+;219.209:[C16H28-H]+ UHFFFAOYSA KVXIRQZWCOAYRD 759.3374204629166 55.0546_334.4;69.0704_360.5;71.0847_178.1;79.0529_191.1;81.0696_695.0;83.0857_273.6;85.1017_390.9;87.0444_477.8;93.0697_695.0;95.0487_173.7;95.086_781.8;97.0653_286.7;97.1009_564.7;99.0818_173.7;107.0491_695.0;107.0859_477.8;109.1012_338.8;111.0809_477.8;111.1166_234.5;121.1012_825.3;125.0957_308.4;129.0901_282.3;135.1163_221.5;149.1326_382.2;150.1368_247.6;153.1277_434.3;163.1488_273.6;165.164_199.8;167.1448_321.4;183.1753_195.5;197.1882_195.5;219.209_191.1 32 46 1152 1152_CNP0204286 0.9415978473938414 0.9965462436645212 InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h13-14H,2-12,15H2,1H3,(H,17,18) 696.0;696.0;348.0;896.0;696.0;696.0;348.0;448.0;896.0;708.0;696.0;808.0;696.0;1191.0;908.0;896.0;696.0;808.0;696.0;896.0;808.0;448.0;896.0;896.0;796.0;808.0;896.0;696.0;808.0;1191.0;1191.0;1203.0 2 55.0546:[C]([C])[C]=[C];69.0704:[C]([C])[C][C]=[C];71.0847:[C]([C])[C][C][C];79.0529:[C]([C])[C][C]=[C][C];81.0696:[C]([C])[C][C]=[C][C];83.0857:[C]([C])[C][C][C]=[C];85.1017:[C]([C])[C][C][C][C];87.0444:[C](=[C])[C]C(=O)[O];93.0697:[C]([C])[C][C][C]=[C][C];95.0487:[C]([C])[C]=[C][C][C]=O;95.086:[C]([C])[C][C][C]=[C][C];97.0653:[C]([C])[C]=[C][C][C]=O;97.1009:[C]([C])[C][C][C][C]=[C];99.0818:[C]([C])[C]=[C][C][C][O];107.0491:[C]([C])[C][C]=[C][C][C]=O;107.0859:[C]([C])[C][C][C][C]=[C][C];109.1012:[C]([C])[C][C][C][C]=[C][C];111.0809:[C]([C])[C][C]=[C][C][C]=O;111.1166:[C]([C])[C][C][C][C][C]=[C];121.1012:[C]([C])[C][C][C][C][C]=[C][C];125.0957:[C]([C])[C][C][C]=[C][C][C]=O;129.0901:[C]([C])[C][C]=[C][C]C(=O)[O];135.1163:[C]([C])[C][C][C][C][C][C]=[C][C];149.1326:[C]([C])[C][C][C][C][C][C][C]=[C][C];150.1368:[C]([C])[C][C][C][C][C][C][C]=[C][C];153.1277:[C]([C])[C][C][C][C][C]=[C][C][C]=O;163.1488:[C]([C])[C][C][C][C][C][C][C][C]=[C][C];165.164:[C]([C])[C][C][C][C][C][C][C][C]=[C][C];167.1448:[C]([C])[C][C][C][C][C][C]=[C][C][C]=O;183.1753:[C]([C])[C][C][C][C][C][C][C]=[C][C][C][O];197.1882:[C]([C])[C][C][C][C][C][C][C][C]=[C][C][C][O];219.209:[C]([C])[C][C][C][C][C][C][C][C][C][C][C]=[C][C][C] 254.2245802 CNP0135366 C16H30O2 55.0546:[C4H6]+H+;69.0704:[C5H8]+H+;71.0847:[C5H11]+;79.0529:[C6H9-2H]+;81.0696:[C6H9]+;83.0857:[C6H10]+H+;85.1017:[C6H13]+;87.0444:[C4H5O2+H]+H+;93.0697:[C7H11-2H]+;95.0487:[C6H7O]+;95.086:[C7H11]+;97.0653:[C6H7O+H]+H+;97.1009:[C7H12]+H+;99.0818:[C6H9O+H]+H+;107.0491:[C7H9O-2H]+;107.0859:[C8H13-2H]+;109.1012:[C8H13]+;111.0809:[C7H9O+H]+H+;111.1166:[C8H14]+H+;121.1012:[C9H15-2H]+;125.0957:[C8H11O+H]+H+;129.0901:[C7H11O2+H]+H+;135.1163:[C10H17-2H]+;149.1326:[C11H19-2H]+;150.1368:[C11H19-H]+;153.1277:[C10H15O+H]+H+;163.1488:[C12H21-2H]+;165.164:[C12H21]+;167.1448:[C11H17O+H]+H+;183.1753:[C12H21O+H]+H+;197.1882:[C13H23O+H]+H+;219.209:[C16H28-H]+ UHFFFAOYSA PCBKWKNYISJGPJ 756.7148540362267 55.0546_334.4;69.0704_360.5;71.0847_178.1;79.0529_191.1;81.0696_695.0;83.0857_273.6;85.1017_390.9;87.0444_477.8;93.0697_695.0;95.0487_173.7;95.086_781.8;97.0653_286.7;97.1009_564.7;99.0818_173.7;107.0491_695.0;107.0859_477.8;109.1012_338.8;111.0809_477.8;111.1166_234.5;121.1012_825.3;125.0957_308.4;129.0901_282.3;135.1163_221.5;149.1326_382.2;150.1368_247.6;153.1277_434.3;163.1488_273.6;165.164_199.8;167.1448_321.4;183.1753_195.5;197.1882_195.5;219.209_191.1 32 46 1152 1152_CNP0135366 0.8300762159019912 0.995996685210459 InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h10-11H,2-9,12-15H2,1H3,(H,17,18) 696.0;696.0;348.0;896.0;696.0;696.0;348.0;348.0;896.0;1072.0;696.0;972.0;696.0;1172.0;908.0;896.0;696.0;808.0;696.0;896.0;808.0;448.0;896.0;896.0;796.0;808.0;896.0;696.0;808.0;1191.0;1191.0;1203.0 2 55.0546:[C]([C])[C]=[C];69.0704:[C]([C])[C][C]=[C];71.0847:[C]([C])[C][C][C];79.0529:[C](=[C])[C][C][C][C];81.0696:[C](=[C])[C][C][C][C];83.0857:[C]([C])[C][C][C]=[C];85.1017:[C]([C])[C][C][C][C];87.0444:[C]([C])[C]C(=O)[O];93.0697:[C]([C])=[C][C][C][C][C];95.0487:[C]([C])[C][C][C][C]=O;95.086:[C]([C])=[C][C][C][C][C];97.0653:[C]([C])[C][C][C][C]=O;97.1009:[C]([C])[C][C][C][C]=[C];99.0818:[C]([C])[C][C][C][C]=O;107.0491:[C](=[C])[C][C][C][C][C]=O;107.0859:[C]([C])[C]=[C][C][C][C][C];109.1012:[C]([C])[C]=[C][C][C][C][C];111.0809:[C](=[C])[C][C][C][C][C]=O;111.1166:[C]([C])[C][C][C][C][C]=[C];121.1012:[C]([C])[C][C]=[C][C][C][C][C];125.0957:[C]([C])=[C][C][C][C][C][C]=O;129.0901:[C](=[C])[C][C][C][C]C(=O)[O];135.1163:[C]([C])[C][C][C]=[C][C][C][C][C];149.1326:[C]([C])[C][C][C][C]=[C][C][C][C][C];150.1368:[C]([C])[C][C][C][C]=[C][C][C][C][C];153.1277:[C]([C])[C][C]=[C][C][C][C][C][C]=O;163.1488:[C]([C])[C][C][C][C][C]=[C][C][C][C][C];165.164:[C]([C])[C][C][C][C][C]=[C][C][C][C][C];167.1448:[C]([C])[C][C][C]=[C][C][C][C][C][C]=O;183.1753:[C]([C])[C][C][C][C]=[C][C][C][C][C][C][O];197.1882:[C]([C])[C][C][C][C][C]=[C][C][C][C][C][C][O];219.209:[C]([C])[C][C][C][C][C][C][C][C]=[C][C][C][C][C][C] 254.2245802 CNP0204690 C16H30O2 55.0546:[C4H6]+H+;69.0704:[C5H8]+H+;71.0847:[C5H11]+;79.0529:[C6H9-2H]+;81.0696:[C6H9]+;83.0857:[C6H10]+H+;85.1017:[C6H13]+;87.0444:[C4H7O2]+;93.0697:[C7H11-2H]+;95.0487:[C6H8O-H]+;95.086:[C7H11]+;97.0653:[C6H8O]+H+;97.1009:[C7H12]+H+;99.0818:[C6H8O+2H]+H+;107.0491:[C7H9O-2H]+;107.0859:[C8H13-2H]+;109.1012:[C8H13]+;111.0809:[C7H9O+H]+H+;111.1166:[C8H14]+H+;121.1012:[C9H15-2H]+;125.0957:[C8H11O+H]+H+;129.0901:[C7H11O2+H]+H+;135.1163:[C10H17-2H]+;149.1326:[C11H19-2H]+;150.1368:[C11H19-H]+;153.1277:[C10H15O+H]+H+;163.1488:[C12H21-2H]+;165.164:[C12H21]+;167.1448:[C11H17O+H]+H+;183.1753:[C12H21O+H]+H+;197.1882:[C13H23O+H]+H+;219.209:[C16H28-H]+ UHFFFAOYSA NNNVXFKZMRGJPM 756.2975537373255 55.0546_334.4;69.0704_360.5;71.0847_178.1;79.0529_191.1;81.0696_695.0;83.0857_273.6;85.1017_390.9;87.0444_477.8;93.0697_695.0;95.0487_173.7;95.086_781.8;97.0653_286.7;97.1009_564.7;99.0818_173.7;107.0491_695.0;107.0859_477.8;109.1012_338.8;111.0809_477.8;111.1166_234.5;121.1012_825.3;125.0957_308.4;129.0901_282.3;135.1163_221.5;149.1326_382.2;150.1368_247.6;153.1277_434.3;163.1488_273.6;165.164_199.8;167.1448_321.4;183.1753_195.5;197.1882_195.5;219.209_191.1 32 46 1152 1152_CNP0204690 0.959641518887023 0.9928097657716932 InChI=1S/C16H30O2/c1-15(2)13-11-9-7-5-3-4-6-8-10-12-14-16(17)18/h8,10,15H,3-7,9,11-14H2,1-2H3,(H,17,18) 696.0;696.0;348.0;896.0;696.0;696.0;348.0;612.0;896.0;708.0;696.0;808.0;696.0;1191.0;908.0;896.0;696.0;808.0;696.0;896.0;808.0;448.0;896.0;896.0;796.0;808.0;896.0;696.0;808.0;1191.0;1191.0;1203.0 2 55.0546:[C]([C])[C]=[C];69.0704:[C]([C])[C]=[C][C];71.0847:[C]([C])[C]([C])[C];79.0529:[C]([C])[C]=[C][C][C];81.0696:[C]([C])[C]=[C][C][C];83.0857:[C]([C])[C][C]=[C][C];85.1017:[C]([C])[C][C]([C])[C];87.0444:[C]([C])[C]C(=O)[O];93.0697:[C]([C])[C][C]=[C][C][C];95.0487:[C]([C])=[C][C][C][C]=O;95.086:[C]([C])[C][C]=[C][C][C];97.0653:[C]([C])=[C][C][C][C]=O;97.1009:[C]([C][C])[C][C]=[C][C];99.0818:[C]([C])=[C][C][C][C][O];107.0491:[C]([C])[C]=[C][C][C][C]=O;107.0859:[C]([C][C])[C][C]=[C][C][C];109.1012:[C]([C][C])[C][C]=[C][C][C];111.0809:[C]([C])[C]=[C][C][C][C]=O;111.1166:[C]([C][C][C])[C][C]=[C][C];121.1012:[C]([C][C][C])[C][C]=[C][C][C];125.0957:[C]([C])[C][C]=[C][C][C][C]=O;129.0901:[C]([C])[C]=[C][C][C]C(=O)[O];135.1163:[C]([C][C][C][C])[C][C]=[C][C][C];149.1326:[C]([C][C][C][C][C])[C][C]=[C][C][C];150.1368:[C]([C][C][C][C][C])[C][C]=[C][C][C];153.1277:[C]([C][C][C])[C][C]=[C][C][C][C]=O;163.1488:[C]([C][C][C][C][C][C])[C][C]=[C][C][C];165.164:[C]([C][C][C][C][C][C])[C][C]=[C][C][C];167.1448:[C]([C][C][C][C])[C][C]=[C][C][C][C]=O;183.1753:[C]([C][C][C][C][C])[C][C]=[C][C][C][C][O];197.1882:[C]([C][C][C][C][C][C])[C][C]=[C][C][C][C][O];219.209:[C]([C][C][C][C][C][C][C]([C])[C])[C][C]=[C][C][C][C] 254.2245802 CNP0306603 C16H30O2 55.0546:[C4H6]+H+;69.0704:[C5H8]+H+;71.0847:[C5H11]+;79.0529:[C6H9-2H]+;81.0696:[C6H9]+;83.0857:[C6H10]+H+;85.1017:[C6H13]+;87.0444:[C4H6O2]+H+;93.0697:[C7H11-2H]+;95.0487:[C6H7O]+;95.086:[C7H11]+;97.0653:[C6H7O+H]+H+;97.1009:[C7H12]+H+;99.0818:[C6H9O+H]+H+;107.0491:[C7H9O-2H]+;107.0859:[C8H13-2H]+;109.1012:[C8H13]+;111.0809:[C7H9O+H]+H+;111.1166:[C8H14]+H+;121.1012:[C9H15-2H]+;125.0957:[C8H11O+H]+H+;129.0901:[C7H11O2+H]+H+;135.1163:[C10H17-2H]+;149.1326:[C11H19-2H]+;150.1368:[C11H19-H]+;153.1277:[C10H15O+H]+H+;163.1488:[C12H21-2H]+;165.164:[C12H21]+;167.1448:[C11H17O+H]+H+;183.1753:[C12H21O+H]+H+;197.1882:[C13H23O+H]+H+;219.209:[C16H28-H]+ UHFFFAOYSA CJTYPEFCSFAJMF 753.8776065514699 55.0546_334.4;69.0704_360.5;71.0847_178.1;79.0529_191.1;81.0696_695.0;83.0857_273.6;85.1017_390.9;87.0444_477.8;93.0697_695.0;95.0487_173.7;95.086_781.8;97.0653_286.7;97.1009_564.7;99.0818_173.7;107.0491_695.0;107.0859_477.8;109.1012_338.8;111.0809_477.8;111.1166_234.5;121.1012_825.3;125.0957_308.4;129.0901_282.3;135.1163_221.5;149.1326_382.2;150.1368_247.6;153.1277_434.3;163.1488_273.6;165.164_199.8;167.1448_321.4;183.1753_195.5;197.1882_195.5;219.209_191.1 32 46 1152 1152_CNP0306603 0.8974125221546648 0.9928097657716932 InChI=1S/C16H30O2/c1-14(2)10-7-5-4-6-8-11-15(3)12-9-13-16(17)18/h12,14H,4-11,13H2,1-3H3,(H,17,18) 696.0;696.0;348.0;896.0;696.0;696.0;348.0;612.0;896.0;708.0;696.0;808.0;696.0;1191.0;908.0;896.0;696.0;808.0;696.0;896.0;808.0;448.0;896.0;896.0;796.0;808.0;896.0;696.0;808.0;1191.0;1191.0;1203.0 2 55.0546:C([C])([C])=[C];69.0704:[C]([C])C([C])=[C];71.0847:[C]([C])[C]([C])[C];79.0529:[C]([C][C])=C([C])[C];81.0696:[C]([C][C])=C([C])[C];83.0857:[C]([C])[C]C([C])=[C];85.1017:[C]([C])[C][C]([C])[C];87.0444:[C][C][C]C(=O)[O];93.0697:[C]([C])C([C])=[C][C][C];95.0487:[C]([C][C][C]=O)=[C][C];95.086:[C]([C])C([C])=[C][C][C];97.0653:[C]([C][C][C]=O)=[C][C];97.1009:[C]([C])[C][C]C([C])=[C];99.0818:[C]([C][C][C][O])=[C][C];107.0491:[C]([C][C][C]=O)=C([C])[C];107.0859:[C]([C])[C]C([C])=[C][C][C];109.1012:[C]([C])[C]C([C])=[C][C][C];111.0809:[C]([C][C][C]=O)=C([C])[C];111.1166:[C]([C])[C][C]C([C])=[C][C];121.1012:[C]([C])[C][C]C([C])=[C][C][C];125.0957:[C]([C])C([C])=[C][C][C][C]=O;129.0901:[C]([C][C]C(=O)[O])=C([C])[C];135.1163:[C][C][C][C][C]C([C])=[C][C][C];149.1326:[C]([C][C][C][C]C([C])=[C][C][C])[C];150.1368:[C]([C][C][C][C]C([C])=[C][C][C])[C];153.1277:[C]([C])[C][C]C([C])=[C][C][C][C]=O;163.1488:[C]([C][C][C][C]C([C])=[C][C][C])[C][C];165.164:[C]([C][C][C][C]C([C])=[C][C][C])[C][C];167.1448:[C][C][C][C][C]C([C])=[C][C][C][C]=O;183.1753:[C]([C][C][C][C]C([C])=[C][C][C][C][O])[C];197.1882:[C]([C][C][C][C]C([C])=[C][C][C][C][O])[C][C];219.209:[C]([C][C][C][C]C([C])=[C][C][C][C])[C][C][C]([C])[C] 254.2245802 CNP0427557 C16H30O2 55.0546:[C4H6]+H+;69.0704:[C5H8]+H+;71.0847:[C5H11]+;79.0529:[C6H9-2H]+;81.0696:[C6H9]+;83.0857:[C6H10]+H+;85.1017:[C6H13]+;87.0444:[C4H6O2]+H+;93.0697:[C7H11-2H]+;95.0487:[C6H7O]+;95.086:[C7H11]+;97.0653:[C6H7O+H]+H+;97.1009:[C7H12]+H+;99.0818:[C6H9O+H]+H+;107.0491:[C7H9O-2H]+;107.0859:[C8H13-2H]+;109.1012:[C8H13]+;111.0809:[C7H9O+H]+H+;111.1166:[C8H14]+H+;121.1012:[C9H15-2H]+;125.0957:[C8H11O+H]+H+;129.0901:[C7H11O2+H]+H+;135.1163:[C10H17-2H]+;149.1326:[C11H19-2H]+;150.1368:[C11H19-H]+;153.1277:[C10H15O+H]+H+;163.1488:[C12H21-2H]+;165.164:[C12H21]+;167.1448:[C11H17O+H]+H+;183.1753:[C12H21O+H]+H+;197.1882:[C13H23O+H]+H+;219.209:[C16H28-H]+ UHFFFAOYSA BMGIYYYMUKDBIL 753.8776065514699 55.0546_334.4;69.0704_360.5;71.0847_178.1;79.0529_191.1;81.0696_695.0;83.0857_273.6;85.1017_390.9;87.0444_477.8;93.0697_695.0;95.0487_173.7;95.086_781.8;97.0653_286.7;97.1009_564.7;99.0818_173.7;107.0491_695.0;107.0859_477.8;109.1012_338.8;111.0809_477.8;111.1166_234.5;121.1012_825.3;125.0957_308.4;129.0901_282.3;135.1163_221.5;149.1326_382.2;150.1368_247.6;153.1277_434.3;163.1488_273.6;165.164_199.8;167.1448_321.4;183.1753_195.5;197.1882_195.5;219.209_191.1 32 46 1152 1152_CNP0427557 0.8974125221546648 0.9466595236767452 InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h9-10H,2-8,11-15H2,1H3,(H,17,18) 696.0;696.0;348.0;796.0;696.0;348.0;348.0;896.0;908.0;696.0;708.0;696.0;808.0;896.0;696.0;972.0;696.0;896.0;808.0;612.0;896.0;896.0;796.0;808.0;896.0;696.0;808.0;1191.0;1191.0;1203.0 2 55.0546:[C]([C])[C]=[C];69.0704:[C]([C])[C][C]=[C];71.0847:[C]([C])[C][C][C];81.0696:[C]([C])[C][C][C]=[C];83.0857:[C]([C])[C][C][C]=[C];85.1017:[C]([C])[C][C][C][C];87.0444:[C]([C])[C]C(=O)[O];93.0697:[C](=[C])[C][C][C][C][C];95.0487:[C]([C])[C][C][C][C]=O;95.086:[C](=[C])[C][C][C][C][C];97.0653:[C]([C])[C][C][C][C]=O;97.1009:[C]([C])[C][C][C][C]=[C];99.0818:[C]([C])[C][C][C][C]=O;107.0859:[C]([C])=[C][C][C][C][C][C];109.1012:[C]([C])=[C][C][C][C][C][C];111.0809:[C]([C])[C][C][C][C][C]=O;111.1166:[C]([C])[C][C][C][C][C]=[C];121.1012:[C]([C])[C]=[C][C][C][C][C][C];125.0957:[C](=[C])[C][C][C][C][C][C]=O;129.0901:[C]([C])[C][C][C][C]C(=O)[O];135.1163:[C]([C])[C][C]=[C][C][C][C][C][C];149.1326:[C]([C])[C][C][C]=[C][C][C][C][C][C];150.1368:[C]([C])[C][C][C]=[C][C][C][C][C][C];153.1277:[C]([C])[C]=[C][C][C][C][C][C][C]=O;163.1488:[C]([C])[C][C][C][C]=[C][C][C][C][C][C];165.164:[C]([C])[C][C][C][C]=[C][C][C][C][C][C];167.1448:[C]([C])[C][C]=[C][C][C][C][C][C][C]=O;183.1753:[C]([C])[C][C][C]=[C][C][C][C][C][C][C][O];197.1882:[C]([C])[C][C][C][C]=[C][C][C][C][C][C][C][O];219.209:[C]([C])[C][C][C][C][C][C][C]=[C][C][C][C][C][C][C] 254.2245802 CNP0272289 C16H30O2 55.0546:[C4H6]+H+;69.0704:[C5H8]+H+;71.0847:[C5H11]+;81.0696:[C6H10-H]+;83.0857:[C6H10]+H+;85.1017:[C6H13]+;87.0444:[C4H7O2]+;93.0697:[C7H11-2H]+;95.0487:[C6H9O-2H]+;95.086:[C7H11]+;97.0653:[C6H9O]+;97.1009:[C7H12]+H+;99.0818:[C6H9O+H]+H+;107.0859:[C8H13-2H]+;109.1012:[C8H13]+;111.0809:[C7H10O]+H+;111.1166:[C8H14]+H+;121.1012:[C9H15-2H]+;125.0957:[C8H11O+H]+H+;129.0901:[C7H12O2]+H+;135.1163:[C10H17-2H]+;149.1326:[C11H19-2H]+;150.1368:[C11H19-H]+;153.1277:[C10H15O+H]+H+;163.1488:[C12H21-2H]+;165.164:[C12H21]+;167.1448:[C11H17O+H]+H+;183.1753:[C12H21O+H]+H+;197.1882:[C13H23O+H]+H+;219.209:[C16H28-H]+ UHFFFAOYSA PJHOFUXBXJNUAC 718.834000765353 55.0546_334.4;69.0704_360.5;71.0847_178.1;81.0696_695.0;83.0857_273.6;85.1017_390.9;87.0444_477.8;93.0697_695.0;95.0487_173.7;95.086_781.8;97.0653_286.7;97.1009_564.7;99.0818_173.7;107.0859_477.8;109.1012_338.8;111.0809_477.8;111.1166_234.5;121.1012_825.3;125.0957_308.4;129.0901_282.3;135.1163_221.5;149.1326_382.2;150.1368_247.6;153.1277_434.3;163.1488_273.6;165.164_199.8;167.1448_321.4;183.1753_195.5;197.1882_195.5;219.209_191.1 30 46 1152 1152_CNP0272289 1.0 0.9124695067606876 InChI=1S/C16H30O2/c1-15(2)13-11-9-7-5-3-4-6-8-10-12-14-16(17)18/h5,7,15H,3-4,6,8-14H2,1-2H3,(H,17,18) 696.0;696.0;348.0;796.0;696.0;348.0;348.0;908.0;796.0;708.0;696.0;808.0;796.0;708.0;348.0;896.0;708.0;348.0;896.0;896.0;796.0;808.0;896.0;696.0;808.0;1191.0;1191.0;1203.0 2 55.0546:[C]([C])=[C][C];69.0704:[C]([C])=[C][C][C];71.0847:[C]([C])[C]([C])[C];81.0696:[C]([C])=[C][C][C][C];83.0857:[C]([C])[C][C][C][C];85.1017:[C]([C])[C][C]([C])[C];87.0444:[C]([C])[C]C(=O)[O];95.0487:[C]([C])[C][C][C][C]=O;95.086:[C](=[C])[C][C][C][C][C];97.0653:[C]([C])[C][C][C][C]=O;97.1009:[C](=[C])[C][C][C][C][C];99.0818:[C]([C])[C][C][C][C]=O;109.1012:[C]([C])=[C][C][C][C][C][C];111.0809:[C]([C])[C][C][C][C][C]=O;111.1166:[C](=[C])[C][C][C][C]([C])[C];121.1012:[C]([C][C]=[C])[C][C][C][C][C];125.0957:[C]([C])[C][C][C][C][C][C]=O;129.0901:[C]([C])[C][C][C][C]C(=O)[O];135.1163:[C]([C][C]=[C][C])[C][C][C][C][C];149.1326:[C]([C][C]=[C][C][C])[C][C][C][C][C];150.1368:[C]([C][C]=[C][C][C])[C][C][C][C][C];153.1277:[C]([C][C]=[C])[C][C][C][C][C][C]=O;163.1488:[C]([C][C]=[C][C][C][C])[C][C][C][C][C];165.164:[C]([C][C]=[C][C][C][C])[C][C][C][C][C];167.1448:[C]([C][C]=[C][C])[C][C][C][C][C][C]=O;183.1753:[C]([C][C]=[C][C][C])[C][C][C][C][C][C][O];197.1882:[C]([C][C]=[C][C][C][C])[C][C][C][C][C][C][O];219.209:[C]([C][C]=[C][C][C][C][C]([C])[C])[C][C][C][C][C][C] 254.2245802 CNP0173044 C16H30O2 55.0546:[C4H6]+H+;69.0704:[C5H8]+H+;71.0847:[C5H11]+;81.0696:[C6H10-H]+;83.0857:[C6H11]+;85.1017:[C6H13]+;87.0444:[C4H7O2]+;95.0487:[C6H9O-2H]+;95.086:[C7H12-H]+;97.0653:[C6H9O]+;97.1009:[C7H12]+H+;99.0818:[C6H9O+H]+H+;109.1012:[C8H14-H]+;111.0809:[C7H11O]+;111.1166:[C8H15]+;121.1012:[C9H15-2H]+;125.0957:[C8H13O]+;129.0901:[C7H13O2]+;135.1163:[C10H17-2H]+;149.1326:[C11H19-2H]+;150.1368:[C11H19-H]+;153.1277:[C10H15O+H]+H+;163.1488:[C12H21-2H]+;165.164:[C12H21]+;167.1448:[C11H17O+H]+H+;183.1753:[C12H21O+H]+H+;197.1882:[C13H23O+H]+H+;219.209:[C16H28-H]+ UHFFFAOYSA YRYADTKRRRPFOA 692.8722415147303 55.0546_334.4;69.0704_360.5;71.0847_178.1;81.0696_695.0;83.0857_273.6;85.1017_390.9;87.0444_477.8;95.0487_173.7;95.086_781.8;97.0653_286.7;97.1009_564.7;99.0818_173.7;109.1012_338.8;111.0809_477.8;111.1166_234.5;121.1012_825.3;125.0957_308.4;129.0901_282.3;135.1163_221.5;149.1326_382.2;150.1368_247.6;153.1277_434.3;163.1488_273.6;165.164_199.8;167.1448_321.4;183.1753_195.5;197.1882_195.5;219.209_191.1 28 46 1152 1152_CNP0173044 0.9874012190362061 0.9124695067606876 InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h7-8H,2-6,9-15H2,1H3,(H,17,18) 696.0;696.0;348.0;796.0;696.0;348.0;348.0;908.0;796.0;708.0;696.0;808.0;796.0;708.0;348.0;896.0;708.0;348.0;896.0;896.0;796.0;808.0;896.0;696.0;808.0;1191.0;1191.0;1203.0 2 55.0546:[C]([C])[C]=[C];69.0704:[C]([C])[C][C]=[C];71.0847:[C]([C])[C][C][C];81.0696:[C]([C])[C][C][C]=[C];83.0857:[C]([C])[C][C][C]=[C];85.1017:[C]([C])[C][C][C][C];87.0444:[C]([C])[C]C(=O)[O];95.0487:[C]([C])[C][C][C][C]=O;95.086:[C]([C])[C][C][C][C]=[C];97.0653:[C]([C])[C][C][C][C]=O;97.1009:[C]([C])[C][C][C][C]=[C];99.0818:[C]([C])[C][C][C][C]=O;109.1012:[C]([C])[C][C][C][C]=[C][C];111.0809:[C]([C])[C][C][C][C][C]=O;111.1166:[C]([C])[C][C][C][C][C]=[C];121.1012:[C](=[C])[C][C][C][C][C][C][C];125.0957:[C]([C])[C][C][C][C][C][C]=O;129.0901:[C]([C])[C][C][C][C]C(=O)[O];135.1163:[C]([C])=[C][C][C][C][C][C][C][C];149.1326:[C]([C])[C]=[C][C][C][C][C][C][C][C];150.1368:[C]([C])[C]=[C][C][C][C][C][C][C][C];153.1277:[C](=[C])[C][C][C][C][C][C][C][C]=O;163.1488:[C]([C])[C][C]=[C][C][C][C][C][C][C][C];165.164:[C]([C])[C][C]=[C][C][C][C][C][C][C][C];167.1448:[C]([C])=[C][C][C][C][C][C][C][C][C]=O;183.1753:[C]([C])[C]=[C][C][C][C][C][C][C][C][C][O];197.1882:[C]([C])[C][C]=[C][C][C][C][C][C][C][C][C][O];219.209:[C]([C])[C][C][C][C][C]=[C][C][C][C][C][C][C][C][C] 254.2245802 CNP0307038 C16H30O2 55.0546:[C4H6]+H+;69.0704:[C5H8]+H+;71.0847:[C5H11]+;81.0696:[C6H10-H]+;83.0857:[C6H10]+H+;85.1017:[C6H13]+;87.0444:[C4H7O2]+;95.0487:[C6H9O-2H]+;95.086:[C7H12-H]+;97.0653:[C6H9O]+;97.1009:[C7H12]+H+;99.0818:[C6H9O+H]+H+;109.1012:[C8H14-H]+;111.0809:[C7H11O]+;111.1166:[C8H15]+;121.1012:[C9H15-2H]+;125.0957:[C8H13O]+;129.0901:[C7H13O2]+;135.1163:[C10H17-2H]+;149.1326:[C11H19-2H]+;150.1368:[C11H19-H]+;153.1277:[C10H15O+H]+H+;163.1488:[C12H21-2H]+;165.164:[C12H21]+;167.1448:[C11H17O+H]+H+;183.1753:[C12H21O+H]+H+;197.1882:[C13H23O+H]+H+;219.209:[C16H28-H]+ UHFFFAOYSA SECPZKHBENQXJG 692.8722415147303 55.0546_334.4;69.0704_360.5;71.0847_178.1;81.0696_695.0;83.0857_273.6;85.1017_390.9;87.0444_477.8;95.0487_173.7;95.086_781.8;97.0653_286.7;97.1009_564.7;99.0818_173.7;109.1012_338.8;111.0809_477.8;111.1166_234.5;121.1012_825.3;125.0957_308.4;129.0901_282.3;135.1163_221.5;149.1326_382.2;150.1368_247.6;153.1277_434.3;163.1488_273.6;165.164_199.8;167.1448_321.4;183.1753_195.5;197.1882_195.5;219.209_191.1 28 46 1152 1152_CNP0307038 0.9874012190362061 0.9073370155331428 InChI=1S/C16H30O2/c1-2-3-4-5-6-7-10-13-16(18)14-11-8-9-12-15-17/h6-7,17H,2-5,8-15H2,1H3 696.0;696.0;348.0;796.0;696.0;612.0;796.0;796.0;696.0;348.0;696.0;796.0;696.0;348.0;696.0;348.0;1291.0;1291.0;1191.0;348.0;1291.0;1091.0;348.0;448.0;448.0;1303.0 2 55.0546:[C]([C])[C]=[C];69.0704:[C]([C])[C][C]=[C];71.0847:[C]([C])[C][C][C];81.0696:[C]([C])[C][C][C]=[C];83.0857:[C]([C])[C][C][C]=[C];85.1017:[C]([C])[C][C][C][C];95.0487:[C]([C])=[C][C][C][C]=O;95.086:[C]([C])[C][C][C]=[C][C];97.0653:[C]([C])=[C][C][C][C]=O;97.1009:[C]([C])[C][C][C][C]=[C];99.0818:[C]([C])[C]C([C][C])=O;109.1012:[C]([C])[C][C][C]=[C][C][C];111.0809:[C]([C])[C]=[C][C][C][C]=O;111.1166:[C]([C])[C][C][C][C]=[C][C];125.0957:[C]([C])[C][C]=[C][C][C][C]=O;129.0901:[C]([C][C][C][C]=O)[C][C][O];135.1163:[C]([C])[C][C][C][C]=[C][C][C][C];149.1326:[C]([C])[C][C][C][C]=[C][C][C][C][C];150.1368:[C]([C])[C][C][C][C]=[C][C][C][C][C];153.1277:[C]([C])[C][C][C][C]=[C][C][C][C]=O;163.1488:[C]([C])[C][C][C][C]=[C][C][C][C][C][C];165.164:[C]([C])[C][C][C][C]=[C][C][C][C][C][C];167.1448:[C]([C])[C][C][C][C]=[C][C][C]C([C])=O;183.1753:[C]([C])[C][C][C][C]=[C][C][C]C([C][C])=O;197.1882:[C]([C])[C][C][C][C]=[C][C][C]C([C][C][C])=O;219.209:[C]([C])[C][C][C][C]=[C][C][C][C][C][C][C][C][C][C] 254.2245802 CNP0319740 C16H30O2 55.0546:[C4H6]+H+;69.0704:[C5H8]+H+;71.0847:[C5H11]+;81.0696:[C6H10-H]+;83.0857:[C6H10]+H+;85.1017:[C6H12]+H+;95.0487:[C6H8O-H]+;95.086:[C7H12-H]+;97.0653:[C6H8O]+H+;97.1009:[C7H13]+;99.0818:[C6H10O]+H+;109.1012:[C8H14-H]+;111.0809:[C7H10O]+H+;111.1166:[C8H15]+;125.0957:[C8H12O]+H+;129.0901:[C7H13O2]+;135.1163:[C10H17-2H]+;149.1326:[C11H19-2H]+;150.1368:[C11H19-H]+;153.1277:[C10H17O]+;163.1488:[C12H21-2H]+;165.164:[C12H21]+;167.1448:[C11H19O]+;183.1753:[C12H21O+H]+H+;197.1882:[C13H23O+H]+H+;219.209:[C16H29-2H]+ UHFFFAOYSA HVUVWFDIXGAFRS 688.9749488654579 55.0546_334.4;69.0704_360.5;71.0847_178.1;81.0696_695.0;83.0857_273.6;85.1017_390.9;95.0487_173.7;95.086_781.8;97.0653_286.7;97.1009_564.7;99.0818_173.7;109.1012_338.8;111.0809_477.8;111.1166_234.5;125.0957_308.4;129.0901_282.3;135.1163_221.5;149.1326_382.2;150.1368_247.6;153.1277_434.3;163.1488_273.6;165.164_199.8;167.1448_321.4;183.1753_195.5;197.1882_195.5;219.209_191.1 26 46 1152 1152_CNP0319740 0.9274781437366969 0.8979377930377888 InChI=1S/C16H30O2/c1-2-3-4-7-10-14-13-15(14)11-8-5-6-9-12-16(17)18/h14-15H,2-13H2,1H3,(H,17,18) 696.0;696.0;348.0;796.0;696.0;348.0;348.0;908.0;796.0;708.0;696.0;808.0;796.0;708.0;696.0;896.0;1056.0;348.0;896.0;896.0;796.0;808.0;896.0;696.0;808.0;1191.0;1191.0;1203.0 2 55.0546:[C]([C])[C][C];69.0704:[C]([C])[C]1[C][C]1;71.0847:[C]([C])[C][C][C];81.0696:[C]([C])[C][C]1[C][C]1;83.0857:[C]([C])[C][C]1[C][C]1;85.1017:[C]([C])[C][C][C][C];87.0444:[C]([C])[C]C(=O)[O];95.0487:[C]([C][C])[C][C][C]=O;95.086:[C]([C])[C][C][C]1[C][C]1;97.0653:[C]([C][C])[C][C][C]=O;97.1009:[C]([C])[C][C][C]1[C][C]1;99.0818:[C]([C][C])[C][C][C]=O;109.1012:[C]([C])[C][C][C][C]1[C][C]1;111.0809:[C]([C][C][C])[C][C][C]=O;111.1166:[C]([C])[C][C][C][C]1[C][C]1;121.1012:[C]([C][C][C][C]1[C][C]1)[C][C];125.0957:[C]([C][C][C][C])[C][C][C]=O;129.0901:[C]([C][C][C])[C][C]C(=O)[O];135.1163:[C]([C][C][C][C]1[C][C]1[C])[C][C];149.1326:[C]([C][C][C][C]1[C][C]1[C][C])[C][C];150.1368:[C]([C][C][C][C]1[C][C]1[C][C])[C][C];153.1277:[C]([C][C][C][C]1[C][C]1)[C][C][C]=O;163.1488:[C]([C][C][C][C]1[C][C]1[C][C][C])[C][C];165.164:[C]([C][C][C][C]1[C][C]1[C][C][C])[C][C];167.1448:[C]([C][C][C][C]1[C][C]1[C])[C][C][C]=O;183.1753:[C]([C][C][C][C]1[C][C]1[C][C])[C][C][C][O];197.1882:[C]([C][C][C][C]1[C][C]1[C][C][C])[C][C][C][O];219.209:[C]([C])[C][C][C][C][C]1[C][C]1[C][C][C][C][C][C][C] 254.2245802 CNP0435243 C16H30O2 55.0546:[C4H7]+;69.0704:[C5H8]+H+;71.0847:[C5H11]+;81.0696:[C6H10-H]+;83.0857:[C6H10]+H+;85.1017:[C6H13]+;87.0444:[C4H7O2]+;95.0487:[C6H9O-2H]+;95.086:[C7H12-H]+;97.0653:[C6H9O]+;97.1009:[C7H12]+H+;99.0818:[C6H9O+H]+H+;109.1012:[C8H14-H]+;111.0809:[C7H11O]+;111.1166:[C8H14]+H+;121.1012:[C9H15-2H]+;125.0957:[C8H12O]+H+;129.0901:[C7H13O2]+;135.1163:[C10H17-2H]+;149.1326:[C11H19-2H]+;150.1368:[C11H19-H]+;153.1277:[C10H15O+H]+H+;163.1488:[C12H21-2H]+;165.164:[C12H21]+;167.1448:[C11H17O+H]+H+;183.1753:[C12H21O+H]+H+;197.1882:[C13H23O+H]+H+;219.209:[C16H28-H]+ UHFFFAOYSA WDBCAZUOLZZIEJ 681.8377675014788 55.0546_334.4;69.0704_360.5;71.0847_178.1;81.0696_695.0;83.0857_273.6;85.1017_390.9;87.0444_477.8;95.0487_173.7;95.086_781.8;97.0653_286.7;97.1009_564.7;99.0818_173.7;109.1012_338.8;111.0809_477.8;111.1166_234.5;121.1012_825.3;125.0957_308.4;129.0901_282.3;135.1163_221.5;149.1326_382.2;150.1368_247.6;153.1277_434.3;163.1488_273.6;165.164_199.8;167.1448_321.4;183.1753_195.5;197.1882_195.5;219.209_191.1 28 46 1152 1152_CNP0435243 0.8220725894202789 0.8979377930377888 InChI=1S/C16H30O2/c1-13(2)8-7-10-15-12-14(15)9-5-3-4-6-11-16(17)18/h13-15H,3-12H2,1-2H3,(H,17,18) 696.0;696.0;348.0;796.0;696.0;348.0;348.0;908.0;796.0;708.0;696.0;808.0;796.0;708.0;696.0;896.0;1056.0;348.0;896.0;896.0;796.0;808.0;896.0;696.0;808.0;1191.0;1191.0;1203.0 2 55.0546:[C]([C])[C][C];69.0704:[C]([C])[C]1[C][C]1;71.0847:[C]([C])[C]([C])[C];81.0696:[C]([C])[C][C]1[C][C]1;83.0857:[C]([C])[C][C]1[C][C]1;85.1017:[C]([C][C])[C]([C])[C];87.0444:[C]([C])[C]C(=O)[O];95.0487:[C]([C][C])[C][C][C]=O;95.086:[C]([C])[C][C]1[C][C]1[C];97.0653:[C]([C][C])[C][C][C]=O;97.1009:[C]([C])[C][C]1[C][C]1[C];99.0818:[C]([C][C])[C][C][C]=O;109.1012:[C]([C])[C][C]1[C][C]1[C][C];111.0809:[C]([C][C][C])[C][C][C]=O;111.1166:[C]([C])[C][C]1[C][C]1[C][C];121.1012:[C]([C][C][C][C]1[C][C]1)[C][C];125.0957:[C]([C][C][C][C])[C][C][C]=O;129.0901:[C]([C][C][C])[C][C]C(=O)[O];135.1163:[C]([C][C][C][C]1[C][C]1[C])[C][C];149.1326:[C]([C][C][C][C]1[C][C]1[C][C])[C][C];150.1368:[C]([C][C][C][C]1[C][C]1[C][C])[C][C];153.1277:[C]([C][C][C][C]1[C][C]1)[C][C][C]=O;163.1488:[C]([C][C][C][C]1[C][C]1[C][C][C])[C][C];165.164:[C]([C][C][C][C]1[C][C]1[C][C][C])[C][C];167.1448:[C]([C][C][C][C]1[C][C]1[C])[C][C][C]=O;183.1753:[C]([C][C][C][C]1[C][C]1[C][C])[C][C][C][O];197.1882:[C]([C][C][C][C]1[C][C]1[C][C][C])[C][C][C][O];219.209:[C]([C][C][C][C]1[C][C]1[C][C][C][C]([C])[C])[C][C][C] 254.2245802 CNP0436088 C16H30O2 55.0546:[C4H7]+;69.0704:[C5H8]+H+;71.0847:[C5H11]+;81.0696:[C6H10-H]+;83.0857:[C6H10]+H+;85.1017:[C6H13]+;87.0444:[C4H7O2]+;95.0487:[C6H9O-2H]+;95.086:[C7H12-H]+;97.0653:[C6H9O]+;97.1009:[C7H12]+H+;99.0818:[C6H9O+H]+H+;109.1012:[C8H14-H]+;111.0809:[C7H11O]+;111.1166:[C8H14]+H+;121.1012:[C9H15-2H]+;125.0957:[C8H12O]+H+;129.0901:[C7H13O2]+;135.1163:[C10H17-2H]+;149.1326:[C11H19-2H]+;150.1368:[C11H19-H]+;153.1277:[C10H15O+H]+H+;163.1488:[C12H21-2H]+;165.164:[C12H21]+;167.1448:[C11H17O+H]+H+;183.1753:[C12H21O+H]+H+;197.1882:[C13H23O+H]+H+;219.209:[C16H28-H]+ UHFFFAOYSA YFZUZBDROXPBNQ 681.8377675014788 55.0546_334.4;69.0704_360.5;71.0847_178.1;81.0696_695.0;83.0857_273.6;85.1017_390.9;87.0444_477.8;95.0487_173.7;95.086_781.8;97.0653_286.7;97.1009_564.7;99.0818_173.7;109.1012_338.8;111.0809_477.8;111.1166_234.5;121.1012_825.3;125.0957_308.4;129.0901_282.3;135.1163_221.5;149.1326_382.2;150.1368_247.6;153.1277_434.3;163.1488_273.6;165.164_199.8;167.1448_321.4;183.1753_195.5;197.1882_195.5;219.209_191.1 28 46 1152 1152_CNP0436088 0.8220725894202789 0.897202054031713 InChI=1S/C16H30O2/c1-7-15(17)14(5)10-12(3)9-13(4)11-16(6,18)8-2/h10,12-13,18H,7-9,11H2,1-6H3 708.0;696.0;696.0;1291.0;796.0;696.0;696.0;796.0;908.0;348.0;708.0;448.0;1291.0;796.0;696.0;696.0;1291.0;348.0;1291.0;1172.0;696.0;1291.0;1091.0;348.0;448.0;348.0;1203.0 2 55.0546:[C]([C])[C][C];69.0704:[C]([C])[C]=[C][C];71.0847:[C]([C])[C][C][C];79.0529:[C]([C])[C]C([C])=[C];81.0696:[C]([C])([C])[C]=[C][C];83.0857:[C]([C])([C])[C]=[C][C];85.1017:[C]([C])[C][C]([C])[C];95.0487:[C]([C])[C]=C([C])[C]=O;95.086:[C]([C])[C]([C])[C][C][C];97.0653:[C]([C])C(C([C])=[C])=O;97.1009:[C]([C])[C]([C])[C][C][C];99.0818:[C]([C])C(C([C])=[C])=O;107.0859:[C]([C])[C]C([C])=[C][C][C];109.1012:[C]([C])([C][C][C])[C]=[C][C];111.0809:[C]([C])[C]=C([C])C([C])=O;111.1166:[C]([C])([C][C][C])[C]=[C][C];121.1012:[C]([C])[C]C([C])=[C][C]([C])[C];125.0957:[C]([C])C(C([C])=[C][C][C])=O;149.1326:[C]([C])[C]C([C])=[C][C]([C])[C][C][C];150.1368:[C]([C])[C]([C])[C][C]([C])[C][C]([C])[C];153.1277:[C]([C])([C][C][C])[C]=C([C])C([C])=O;163.1488:[C]([C])[C]C([C])=[C][C]([C])[C][C]([C])[C];165.164:[C]([C])[C]C([C])=[C][C]([C])[C][C]([C])[C];167.1448:[C]([C])C(C([C])=[C][C]([C])[C][C][C])=O;183.1753:[C]([C])C(C([C])=[C][C]([C])[C][C]([C])[C])=O;197.1882:[C]([C])C([C])([C][C]([C])[C][C]([C])[C]=[C][C])[O];219.209:[C]([C])[C]C([C])=[C][C]([C])[C][C]([C])[C][C]([C])[C][C] 254.2245802 CNP0260995 C16H30O2 55.0546:[C4H7]+;69.0704:[C5H8]+H+;71.0847:[C5H10]+H+;79.0529:[C6H9-2H]+;81.0696:[C6H10-H]+;83.0857:[C6H10]+H+;85.1017:[C6H12]+H+;95.0487:[C6H8O-H]+;95.086:[C7H13-2H]+;97.0653:[C6H9O]+;97.1009:[C7H13]+;99.0818:[C6H9O+H]+H+;107.0859:[C8H13-2H]+;109.1012:[C8H14-H]+;111.0809:[C7H10O]+H+;111.1166:[C8H14]+H+;121.1012:[C9H15-2H]+;125.0957:[C8H13O]+;149.1326:[C11H19-2H]+;150.1368:[C11H20-2H]+;153.1277:[C10H16O]+H+;163.1488:[C12H21-2H]+;165.164:[C12H21]+;167.1448:[C11H19O]+;183.1753:[C12H21O+H]+H+;197.1882:[C13H25O]+;219.209:[C16H28-H]+ UHFFFAOYSA NFZDDCVNVZBRDV 681.2790933424714 55.0546_334.4;69.0704_360.5;71.0847_178.1;79.0529_191.1;81.0696_695.0;83.0857_273.6;85.1017_390.9;95.0487_173.7;95.086_781.8;97.0653_286.7;97.1009_564.7;99.0818_173.7;107.0859_477.8;109.1012_338.8;111.0809_477.8;111.1166_234.5;121.1012_825.3;125.0957_308.4;149.1326_382.2;150.1368_247.6;153.1277_434.3;163.1488_273.6;165.164_199.8;167.1448_321.4;183.1753_195.5;197.1882_195.5;219.209_191.1 27 46 1152 1152_CNP0260995 0.8324792336713185 0.8631633661328241 InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h6-7H,2-5,8-15H2,1H3,(H,17,18) 696.0;696.0;348.0;796.0;696.0;612.0;348.0;908.0;796.0;708.0;348.0;808.0;796.0;708.0;348.0;708.0;348.0;896.0;896.0;796.0;972.0;896.0;696.0;808.0;1191.0;1191.0;1203.0 2 55.0546:[C]([C])[C]=[C];69.0704:[C]([C])[C][C]=[C];71.0847:[C]([C])[C][C][C];81.0696:[C]([C])[C][C][C]=[C];83.0857:[C]([C])[C][C][C]=[C];85.1017:[C]([C])[C][C][C][C];87.0444:[C]([C])[C]C(=O)[O];95.0487:[C]([C])[C][C][C][C]=O;95.086:[C]([C])[C][C][C]=[C][C];97.0653:[C]([C])[C][C][C][C]=O;97.1009:[C]([C])[C][C][C][C]=[C];99.0818:[C]([C])[C][C][C][C]=O;109.1012:[C]([C])[C][C][C]=[C][C][C];111.0809:[C]([C])[C][C][C][C][C]=O;111.1166:[C]([C])[C][C][C][C]=[C][C];125.0957:[C]([C])[C][C][C][C][C][C]=O;129.0901:[C]([C])[C][C][C][C]C(=O)[O];135.1163:[C](=[C])[C][C][C][C][C][C][C][C];149.1326:[C]([C])=[C][C][C][C][C][C][C][C][C];150.1368:[C]([C])=[C][C][C][C][C][C][C][C][C];153.1277:[C]([C])[C][C][C][C][C][C][C][C]=O;163.1488:[C]([C])[C]=[C][C][C][C][C][C][C][C][C];165.164:[C]([C])[C]=[C][C][C][C][C][C][C][C][C];167.1448:[C](=[C])[C][C][C][C][C][C][C][C][C]=O;183.1753:[C]([C])=[C][C][C][C][C][C][C][C][C][C][O];197.1882:[C]([C])[C]=[C][C][C][C][C][C][C][C][C][C][O];219.209:[C]([C])[C][C][C][C]=[C][C][C][C][C][C][C][C][C][C] 254.2245802 CNP0252758 C16H30O2 55.0546:[C4H6]+H+;69.0704:[C5H8]+H+;71.0847:[C5H11]+;81.0696:[C6H10-H]+;83.0857:[C6H10]+H+;85.1017:[C6H12]+H+;87.0444:[C4H7O2]+;95.0487:[C6H9O-2H]+;95.086:[C7H12-H]+;97.0653:[C6H9O]+;97.1009:[C7H13]+;99.0818:[C6H9O+H]+H+;109.1012:[C8H14-H]+;111.0809:[C7H11O]+;111.1166:[C8H15]+;125.0957:[C8H13O]+;129.0901:[C7H13O2]+;135.1163:[C10H17-2H]+;149.1326:[C11H19-2H]+;150.1368:[C11H19-H]+;153.1277:[C10H16O]+H+;163.1488:[C12H21-2H]+;165.164:[C12H21]+;167.1448:[C11H17O+H]+H+;183.1753:[C12H21O+H]+H+;197.1882:[C13H23O+H]+H+;219.209:[C16H28-H]+ UHFFFAOYSA HZJHNXIAYMADBX 655.4322438773867 55.0546_334.4;69.0704_360.5;71.0847_178.1;81.0696_695.0;83.0857_273.6;85.1017_390.9;87.0444_477.8;95.0487_173.7;95.086_781.8;97.0653_286.7;97.1009_564.7;99.0818_173.7;109.1012_338.8;111.0809_477.8;111.1166_234.5;125.0957_308.4;129.0901_282.3;135.1163_221.5;149.1326_382.2;150.1368_247.6;153.1277_434.3;163.1488_273.6;165.164_199.8;167.1448_321.4;183.1753_195.5;197.1882_195.5;219.209_191.1 27 46 1152 1152_CNP0252758 0.9692322527129188 0.821387634561131 InChI=1S/C16H30O2/c1-14(2)8-5-9-15(3)12(14)6-10-16(4,18)13(15)7-11-17/h12-13,17-18H,5-11H2,1-4H3 796.0;796.0;696.0;1492.0;796.0;696.0;1044.0;1492.0;1156.0;1044.0;1044.0;1244.0;1044.0;1156.0;1044.0;1244.0;1044.0;796.0;1244.0;1244.0;1144.0;1044.0;1144.0;1044.0;1044.0;696.0;696.0;720.0 2 55.0546:[C]([C])([C])[C];69.0704:[C]([C])[C]([C])[C];71.0847:[C]([C])[C]([C])[C];81.0696:[C][C][C][C]([C])[C];83.0857:[C]([C][C])[C]([C])[C];85.1017:[C]([C][C])[C]([C])[C];87.0444:[C]([C][C][C][O])[O];95.086:[C]([C])[C]([C])[C][C][C];97.0653:[C][C][C]C([C])([C])[O];97.1009:[C]([C])C([C])([C])[C][C];99.0818:[C]([C])C([C])([C][C])[O];107.0859:[C]1[C][C][C]([C])[C][C]1[C];109.1012:[C]1[C][C][C]([C])[C][C]1[C];111.0809:[C]([C])C([C])([C][C][C])[O];111.1166:[C]([C][C])C([C])([C])[C][C];121.1012:[C]1[C][C][C]([C])[C]([C])[C]1[C];125.0957:[C]1[C][C][C]([C])[C]C1([C])[O];129.0901:[C]([C])C([C])([C][C][C][O])[O];135.1163:[C]1[C][C][C]([C])[C]([C][C])[C]1[C];149.1326:[C]1[C][C]C([C])([C]C1([C])[C])[C][C];150.1368:[C]1[C][C]C([C])([C]C1([C])[C])[C][C];153.1277:[C]([C])C1([C])[C][C][C]C([C])([C]1)[O];163.1488:[C]1[C][C]C([C])([C]([C])C1([C])[C])[C][C];165.164:[C]1[C][C]C([C])([C]([C][C])C1([C])[C])[C];167.1448:[C][C][C]C1([C])[C][C][C]C([C])([C]1)[O];183.1753:[C]1[C][C]C([C])([C]C1([C])[C])[C][C][C][O];197.1882:[C]1[C][C]C([C])([C]([C])C1([C])[C])[C][C][C][O];219.209:[C]1[C][C]C2([C])[C]([C][C][C]([C])[C]2[C][C])C1([C])[C] 254.2245802 CNP0397657 C16H30O2 55.0546:[C4H8-H]+;69.0704:[C5H10-H]+;71.0847:[C5H10]+H+;81.0696:[C6H10-H]+;83.0857:[C6H12-H]+;85.1017:[C6H12]+H+;87.0444:[C4H7O2]+;95.086:[C7H12-H]+;97.0653:[C6H10O-H]+;97.1009:[C7H13]+;99.0818:[C6H11O]+;107.0859:[C8H13-2H]+;109.1012:[C8H13]+;111.0809:[C7H12O-H]+;111.1166:[C8H15]+;121.1012:[C9H15-2H]+;125.0957:[C8H13O]+;129.0901:[C7H14O2-H]+;135.1163:[C10H17-2H]+;149.1326:[C11H19-2H]+;150.1368:[C11H19-H]+;153.1277:[C10H17O]+;163.1488:[C12H20-H]+;165.164:[C12H21]+;167.1448:[C11H19O]+;183.1753:[C12H22O]+H+;197.1882:[C13H24O]+H+;219.209:[C16H26]+H+ UHFFFAOYSA AIALTZSQORJYNJ 623.710367627786 55.0546_334.4;69.0704_360.5;71.0847_178.1;81.0696_695.0;83.0857_273.6;85.1017_390.9;87.0444_477.8;95.086_781.8;97.0653_286.7;97.1009_564.7;99.0818_173.7;107.0859_477.8;109.1012_338.8;111.0809_477.8;111.1166_234.5;121.1012_825.3;125.0957_308.4;129.0901_282.3;135.1163_221.5;149.1326_382.2;150.1368_247.6;153.1277_434.3;163.1488_273.6;165.164_199.8;167.1448_321.4;183.1753_195.5;197.1882_195.5;219.209_191.1 28 46 1152 1152_CNP0397657 0.7100992024769337 0.8014082286757468 InChI=1S/C16H30O2/c1-11-7-6-8-16(4)10-14(18-5)13(9-12(11)16)15(2,3)17/h11-14,17H,6-10H2,1-5H3 796.0;796.0;696.0;1492.0;1044.0;1144.0;1244.0;1044.0;1156.0;1044.0;1056.0;1244.0;796.0;1156.0;696.0;1244.0;1044.0;796.0;1156.0;1156.0;1056.0;1044.0;708.0;808.0;796.0;696.0;448.0 2 55.0546:[C]([C])[C][C];69.0704:[C]([C][C])[C][C];71.0847:[C]([C][C])[C][C];81.0696:[C]([C])[C]([C])[C][C];83.0857:[C]([C])[C]([C])[C][C];85.1017:[C]([C])[C]([C])[C][C];93.0697:[C]1[C][C][C]([C])[C][C]1;95.086:[C]1[C][C][C]([C])[C][C]1;97.0653:[C]([C])([C])C([C])([C])[O];97.1009:[C]([C][C][C][C])[C][C];99.0818:[C]([C])([C])C([C])([C])[O];107.0859:[C]1[C][C]C([C])([C])[C][C]1;109.1012:[C]1[C][C][C]([C])[C][C]1[C];111.0809:[C]([C])([C]O[C])[C]([C])[C];111.1166:[C]1[C][C][C]([C])[C][C]1[C];121.1012:[C]1[C][C]C([C])([C])[C]([C])[C]1;125.0957:[C]1[C][C][C]([C][C]1[C])O[C];129.0901:[C]([C])([C]O[C])C([C])([C])[O];135.1163:[C]1[C][C]C([C])([C][C])[C][C]1[C];149.1326:[C]1[C][C]C([C])([C][C])[C]([C])[C]1[C];150.1368:[C]1[C][C]C([C])([C][C])[C]([C])[C]1[C];153.1277:[C]1[C][C]C([C])([C][C]O[C])[C][C]1;163.1488:[C]1[C][C]C2([C])[C][C][C][C][C]2[C]1[C];165.164:[C]1[C][C]C2([C])[C][C][C][C][C]2[C]1[C];167.1448:[C]1[C][C]C([C])([C][C]O[C])[C][C]1[C];183.1753:[C]1[C][C]C([C])([C][C]O[C])[C]([C])[C]1[C];197.1882:[C]1[C][C]C2([C])[C][C]([C][C][C]2[C]1[C])O[C] 254.2245802 CNP0133644 C16H30O2 55.0546:[C4H8-H]+;69.0704:[C5H10-H]+;71.0847:[C5H10]+H+;81.0696:[C6H10-H]+;83.0857:[C6H11]+;85.1017:[C6H11+H]+H+;93.0697:[C7H11-2H]+;95.086:[C7H11]+;97.0653:[C6H10O-H]+;97.1009:[C7H13]+;99.0818:[C6H10O]+H+;107.0859:[C8H13-2H]+;109.1012:[C8H14-H]+;111.0809:[C7H12O-H]+;111.1166:[C8H14]+H+;121.1012:[C9H15-2H]+;125.0957:[C8H13O]+;129.0901:[C7H14O2-H]+;135.1163:[C10H16-H]+;149.1326:[C11H18-H]+;150.1368:[C11H18]+;153.1277:[C10H17O]+;163.1488:[C12H19]+;165.164:[C12H19+H]+H+;167.1448:[C11H20O-H]+;183.1753:[C12H22O]+H+;197.1882:[C13H23O+H]+H+ UHFFFAOYSA BILVSWJUTDNMCE 608.5392571003968 55.0546_334.4;69.0704_360.5;71.0847_178.1;81.0696_695.0;83.0857_273.6;85.1017_390.9;93.0697_695.0;95.086_781.8;97.0653_286.7;97.1009_564.7;99.0818_173.7;107.0859_477.8;109.1012_338.8;111.0809_477.8;111.1166_234.5;121.1012_825.3;125.0957_308.4;129.0901_282.3;135.1163_221.5;149.1326_382.2;150.1368_247.6;153.1277_434.3;163.1488_273.6;165.164_199.8;167.1448_321.4;183.1753_195.5;197.1882_195.5 27 46 1152 1152_CNP0133644 0.7109631450836281 0.7735796176123895 InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h3-4H,2,5-15H2,1H3,(H,17,18) 348.0;708.0;348.0;448.0;796.0;708.0;796.0;348.0;448.0;348.0;808.0;1172.0;908.0;796.0;708.0;1203.0;348.0;808.0;796.0;708.0;348.0;708.0;348.0;896.0 2 55.0546:[C]([C])[C]=[C];69.0704:[C]([C])[C]=[C][C];71.0847:[C]([C])[C]=[C][C];81.0696:[C]([C])=[C][C][C][C];83.0857:[C]([C])[C]=[C][C][C];85.1017:[C]([C])[C]=[C][C][C];87.0444:[C]([C])[C]C(=O)[O];95.0487:[C]([C])[C][C][C][C]=O;95.086:[C]([C])=[C][C][C][C][C];97.0653:[C]([C])[C][C][C][C]=O;97.1009:[C]([C])[C]=[C][C][C][C];99.0818:[C]([C])[C][C][C][C]=O;109.1012:[C]([C])=[C][C][C][C][C][C];111.0809:[C]([C])[C][C][C][C][C]=O;111.1166:[C]([C])[C]=[C][C][C][C][C];125.0957:[C]([C])[C][C][C][C][C][C]=O;129.0901:[C]([C])[C][C][C][C]C(=O)[O];150.1368:[C]([C])=[C][C][C][C][C][C][C][C][C];153.1277:[C]([C])[C][C][C][C][C][C][C][C]=O;165.164:[C]([C])=[C][C][C][C][C][C][C][C][C][C];167.1448:[C]([C])[C][C][C][C][C][C][C][C][C]=O;183.1753:[C]([C])[C][C][C][C][C][C][C][C][C][C]=O;197.1882:[C]([C])[C][C][C][C][C][C][C][C][C][C][C]=O;219.209:[C]([C])[C]=[C][C][C][C][C][C][C][C][C][C][C][C][C] 254.2245802 CNP0122829 C16H30O2 55.0546:[C4H7]+;69.0704:[C5H9]+;71.0847:[C5H9+H]+H+;81.0696:[C6H10-H]+;83.0857:[C6H11]+;85.1017:[C6H11+H]+H+;87.0444:[C4H7O2]+;95.0487:[C6H9O-2H]+;95.086:[C7H12-H]+;97.0653:[C6H9O]+;97.1009:[C7H13]+;99.0818:[C6H9O+H]+H+;109.1012:[C8H14-H]+;111.0809:[C7H11O]+;111.1166:[C8H15]+;125.0957:[C8H13O]+;129.0901:[C7H13O2]+;150.1368:[C11H20-2H]+;153.1277:[C10H17O]+;165.164:[C12H22-H]+;167.1448:[C11H19O]+;183.1753:[C12H21O+H]+H+;197.1882:[C13H22O+2H]+H+;219.209:[C16H28-H]+ UHFFFAOYSA UFRASUJYZLLIJC 587.4079513604812 55.0546_334.4;69.0704_360.5;71.0847_178.1;81.0696_695.0;83.0857_273.6;85.1017_390.9;87.0444_477.8;95.0487_173.7;95.086_781.8;97.0653_286.7;97.1009_564.7;99.0818_173.7;109.1012_338.8;111.0809_477.8;111.1166_234.5;125.0957_308.4;129.0901_282.3;150.1368_247.6;153.1277_434.3;165.164_199.8;167.1448_321.4;183.1753_195.5;197.1882_195.5;219.209_191.1 24 46 1152 1152_CNP0122829 0.9362212709314369 0.7671102570812495 InChI=1S/C16H30O2/c1-14(2,17)12-7-10-15(3)8-6-9-16(4,18-5)13(15)11-12/h12-13,17H,6-11H2,1-5H3 1044.0;1044.0;1144.0;1156.0;1044.0;1144.0;1244.0;1044.0;1244.0;1056.0;796.0;1156.0;1044.0;1492.0;1144.0;1156.0;1044.0;1156.0;1156.0;1056.0;796.0;708.0;808.0;796.0;696.0;448.0 2 55.0546:[C]([C])[C][C];69.0704:[C]([C])[C]([C])[C];71.0847:[C]([C])[C]([C])[C];81.0696:[C]([C])([C])[C]([C])[C];83.0857:[C]([C])[C]([C])[C][C];85.1017:[C]([C])[C]([C])[C][C];93.0697:[C]1[C][C][C][C][C]1[C];95.086:[C]1[C][C][C][C][C]1[C];97.0653:[C][C][C]([C])[C]([C])[O];97.1009:[C][C][C]([C])[C]([C])[C];99.0818:[C]([C])([C])C([C])([C])[O];107.0859:[C]1[C][C][C]([C])[C][C]1[C];109.1012:[C]1[C][C][C][C]C1([C])[C];111.0809:[C]([C])([C])[C][C]([C])O[C];111.1166:[C]1[C][C][C][C]C1([C])[C];121.1012:[C]1[C][C][C]([C])[C]C1([C])[C];125.0957:[C]1[C][C]C([C])([C][C]1)O[C];135.1163:[C]1[C][C][C]([C])[C]([C])C1([C])[C];149.1326:[C]1[C][C]([C][C]C1([C])[C])[C]([C])[C];150.1368:[C]1[C][C]([C][C]C1([C])[C])[C]([C])[C];153.1277:[C]1[C][C]C([C])([C]C1([C])[C])O[C];163.1488:[C]1[C][C][C]([C])[C]2[C][C][C][C]C12[C];165.164:[C]1[C][C][C]([C])[C]2[C][C][C][C]C12[C];167.1448:[C]1[C][C]([C][C]C1([C])[C])C([C])([C])[O];183.1753:[C]([C])C1([C])[C][C][C]([C][C]1)C([C])([C])[O];197.1882:[C]1[C][C]C([C])([C]2[C][C][C][C]C12[C])O[C] 254.2245802 CNP0313496 C16H30O2 55.0546:[C4H7]+;69.0704:[C5H9]+;71.0847:[C5H9+H]+H+;81.0696:[C6H10-H]+;83.0857:[C6H11]+;85.1017:[C6H11+H]+H+;93.0697:[C7H11-2H]+;95.086:[C7H11]+;97.0653:[C6H11O-2H]+;97.1009:[C7H12]+H+;99.0818:[C6H12O-H]+;107.0859:[C8H12-H]+;109.1012:[C8H13]+;111.0809:[C7H12O-H]+;111.1166:[C8H13+H]+H+;121.1012:[C9H14-H]+;125.0957:[C8H13O]+;135.1163:[C10H16-H]+;149.1326:[C11H18-H]+;150.1368:[C11H18]+;153.1277:[C10H18O-H]+;163.1488:[C12H19]+;165.164:[C12H19+H]+H+;167.1448:[C11H20O-H]+;183.1753:[C12H22O]+H+;197.1882:[C13H23O+H]+H+ UHFFFAOYSA HGKRVDDOQIUQDS 582.4955238227208 55.0546_334.4;69.0704_360.5;71.0847_178.1;81.0696_695.0;83.0857_273.6;85.1017_390.9;93.0697_695.0;95.086_781.8;97.0653_286.7;97.1009_564.7;99.0818_173.7;107.0859_477.8;109.1012_338.8;111.0809_477.8;111.1166_234.5;121.1012_825.3;125.0957_308.4;135.1163_221.5;149.1326_382.2;150.1368_247.6;153.1277_434.3;163.1488_273.6;165.164_199.8;167.1448_321.4;183.1753_195.5;197.1882_195.5 26 46 1152 1152_CNP0313496 0.699707350078755 0.7392183900642779 InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2H,1,3-15H2,(H,17,18) 348.0;708.0;348.0;448.0;896.0;708.0;896.0;348.0;448.0;348.0;808.0;808.0;908.0;896.0;708.0;1203.0;348.0;808.0;896.0;708.0;348.0;708.0;348.0 2 55.0546:[C](=[C])[C][C];69.0704:[C](=[C])[C][C][C];71.0847:[C](=[C])[C][C][C];81.0696:[C]([C])[C][C][C][C];83.0857:[C](=[C])[C][C][C][C];85.1017:[C](=[C])[C][C][C][C];87.0444:[C]([C])[C]C(=O)[O];95.0487:[C]([C])[C][C][C][C]=O;95.086:[C]([C])[C][C][C][C][C];97.0653:[C]([C])[C][C][C][C]=O;97.1009:[C](=[C])[C][C][C][C][C];99.0818:[C]([C])[C][C][C][C]=O;109.1012:[C]([C])[C][C][C][C][C][C];111.0809:[C]([C])[C][C][C][C][C]=O;111.1166:[C](=[C])[C][C][C][C][C][C];125.0957:[C]([C])[C][C][C][C][C][C]=O;129.0901:[C]([C])[C][C][C][C]C(=O)[O];153.1277:[C]([C])[C][C][C][C][C][C][C][C]=O;165.164:[C]([C])[C][C][C][C][C][C][C][C][C][C];167.1448:[C]([C])[C][C][C][C][C][C][C][C][C]=O;183.1753:[C]([C])[C][C][C][C][C][C][C][C][C][C]=O;197.1882:[C]([C])[C][C][C][C][C][C][C][C][C][C][C]=O;219.209:[C](=[C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C] 254.2245802 CNP0402177 C16H30O2 55.0546:[C4H7]+;69.0704:[C5H9]+;71.0847:[C5H9+H]+H+;81.0696:[C6H11-2H]+;83.0857:[C6H11]+;85.1017:[C6H11+H]+H+;87.0444:[C4H7O2]+;95.0487:[C6H9O-2H]+;95.086:[C7H13-2H]+;97.0653:[C6H9O]+;97.1009:[C7H13]+;99.0818:[C6H9O+H]+H+;109.1012:[C8H15-2H]+;111.0809:[C7H11O]+;111.1166:[C8H15]+;125.0957:[C8H13O]+;129.0901:[C7H13O2]+;153.1277:[C10H17O]+;165.164:[C12H23-2H]+;167.1448:[C11H19O]+;183.1753:[C12H21O+H]+H+;197.1882:[C13H23O+H]+H+;219.209:[C16H28-H]+ UHFFFAOYSA HVODZEXFHPAFHB 561.3161854701589 55.0546_334.4;69.0704_360.5;71.0847_178.1;81.0696_695.0;83.0857_273.6;85.1017_390.9;87.0444_477.8;95.0487_173.7;95.086_781.8;97.0653_286.7;97.1009_564.7;99.0818_173.7;109.1012_338.8;111.0809_477.8;111.1166_234.5;125.0957_308.4;129.0901_282.3;153.1277_434.3;165.164_199.8;167.1448_321.4;183.1753_195.5;197.1882_195.5;219.209_191.1 23 46 1152 1152_CNP0402177 0.847487583576734 0.7375049709387592 InChI=1S/C16H30O2/c1-12-6-7-13-14(2,3)8-5-9-16(13,18)15(12,4)10-11-17/h12-13,17-18H,5-11H2,1-4H3 796.0;796.0;696.0;1144.0;796.0;696.0;1156.0;1244.0;1044.0;796.0;1156.0;1056.0;1044.0;1044.0;1156.0;796.0;1392.0;1156.0;796.0;1156.0;1056.0;1044.0;696.0;896.0;720.0 2 55.0546:[C]([C])([C])[C];69.0704:[C]([C])[C]([C])[C];71.0847:[C]([C])[C]([C])[C];81.0696:[C]([C])([C])[C]([C])[C];83.0857:[C]([C][C])[C]([C])[C];85.1017:[C]([C][C])[C]([C])[C];95.086:[C][C][C]([C])[C]([C])[C];97.0653:[C]([C][C]([C])[C][C])[O];97.1009:[C][C][C]([C])[C]([C])[C];99.0818:[C]([C][C]([C])[C][C])[O];107.0859:[C]1[C][C][C][C]C1([C])[C];109.1012:[C]1[C][C][C][C]C1([C])[C];111.0809:[C]1[C][C][C]([C][C]1[C])[O];111.1166:[C]([C])[C]C([C])([C])[C][C];121.1012:[C]1[C][C][C][C]([C])C1([C])[C];125.0957:[C]1[C][C][C]([C]C1([C])[C])[O];129.0901:[C]([C]C([C])([C][C])[C][O])[O];135.1163:[C]([C])[C]1C([C])([C])[C][C][C][C]1;153.1277:[C]([C])[C]1C([C])([C])[C][C][C][C]1[O];163.1488:[C]([C][C][C])[C]1C([C])([C])[C][C][C][C]1;165.164:[C]([C][C][C])[C]1C([C])([C])[C][C][C][C]1;167.1448:[C]1[C][C]C([C]C1([C])[C])([C]([C])[C])[O];183.1753:[C]([C][C][C])[C]1C([C])([C])[C][C][C][C]1[O];197.1882:[C]1[C][C][C]([C])C2([C][C][C]C([C])([C])[C]12)[O];219.209:[C]1[C][C]([C])C([C])([C][C])[C]2[C][C][C]C([C])([C])[C]12 254.2245802 CNP0429710 C16H30O2 55.0546:[C4H8-H]+;69.0704:[C5H10-H]+;71.0847:[C5H10]+H+;81.0696:[C6H10-H]+;83.0857:[C6H12-H]+;85.1017:[C6H12]+H+;95.086:[C7H12-H]+;97.0653:[C6H11O-2H]+;97.1009:[C7H13]+;99.0818:[C6H12O-H]+;107.0859:[C8H12-H]+;109.1012:[C8H12]+H+;111.0809:[C7H11O]+;111.1166:[C8H15]+;121.1012:[C9H14-H]+;125.0957:[C8H14O-H]+;129.0901:[C7H13O2]+;135.1163:[C10H16-H]+;153.1277:[C10H18O-H]+;163.1488:[C12H20-H]+;165.164:[C12H20]+H+;167.1448:[C11H19O]+;183.1753:[C12H22O]+H+;197.1882:[C13H22O+2H]+H+;219.209:[C16H26]+H+ UHFFFAOYSA HWTASHGUTKENEF 560.0151222112157 55.0546_334.4;69.0704_360.5;71.0847_178.1;81.0696_695.0;83.0857_273.6;85.1017_390.9;95.086_781.8;97.0653_286.7;97.1009_564.7;99.0818_173.7;107.0859_477.8;109.1012_338.8;111.0809_477.8;111.1166_234.5;121.1012_825.3;125.0957_308.4;129.0901_282.3;135.1163_221.5;153.1277_434.3;163.1488_273.6;165.164_199.8;167.1448_321.4;183.1753_195.5;197.1882_195.5;219.209_191.1 25 46 1152 1152_CNP0429710 0.6791890304161083 0.7326313559780352 InChI=1S/C16H30O2/c1-12-13(7-11-18-12)16(4)9-5-8-15(2,3)14(16)6-10-17/h12-14,17H,5-11H2,1-4H3 796.0;796.0;696.0;1144.0;796.0;696.0;1244.0;1144.0;1044.0;1044.0;796.0;1156.0;796.0;1044.0;796.0;1244.0;908.0;808.0;796.0;1156.0;1044.0;1044.0;696.0;696.0;1280.0 2 55.0546:[C]([C])([C])[C];69.0704:[C]([C])[C]([C])[C];71.0847:[C]([C])[C]([C])[C];81.0696:[C]([C])C([C])([C])[C];83.0857:[C]([C][C])[C]([C])[C];85.1017:[C]([C][C])[C]([C])[C];95.0487:[C]1[C][C]([C]O1)[C][C];95.086:[C]([C])C([C])([C])[C][C];97.0653:[C]1[C][C]([C]O1)[C][C];97.1009:[C]([C][C])C([C])([C])[C];99.0818:[C]([C][C][C]([C])[C])[O];109.1012:[C]([C])C([C])([C])[C][C][C];111.0809:[C]1[C][C]([C]([C])O1)[C][C];111.1166:[C]([C][C])C([C])([C])[C][C];125.0957:[C]1[C][C]([C]([C])O1)[C]([C])[C];135.1163:[C]1[C][C]C([C])([C])[C]C1([C])[C];149.1326:[C]1[C][C][C]([C])[C]([C][C])C1([C])[C];150.1368:[C]1[C][C][C]([C])[C]([C][C])C1([C])[C];153.1277:[C][C][C][C]([C])[C]1[C][C]O[C]1[C];163.1488:[C]1[C][C]C([C])([C])[C]([C][C])C1([C])[C];165.164:[C]1[C][C]C([C])([C][C])[C]([C])C1([C])[C];167.1448:[C][C][C]C([C])([C]1[C][C]O[C]1[C])[C];183.1753:[C]1[C][C]C([C])([C])[C]([C][C][O])C1([C])[C];197.1882:[C]1[C][C]C([C])([C][C])[C]([C][C][O])C1([C])[C];219.209:[C]1[C][C]C([C])([C]([C][C])[C][C])[C]([C][C])C1([C])[C] 254.2245802 CNP0243591 C16H30O2 55.0546:[C4H8-H]+;69.0704:[C5H10-H]+;71.0847:[C5H10]+H+;81.0696:[C6H10-H]+;83.0857:[C6H12-H]+;85.1017:[C6H12]+H+;95.0487:[C6H9O-2H]+;95.086:[C7H12-H]+;97.0653:[C6H9O]+;97.1009:[C7H13]+;99.0818:[C6H12O-H]+;109.1012:[C8H14-H]+;111.0809:[C7H12O-H]+;111.1166:[C8H15]+;125.0957:[C8H14O-H]+;135.1163:[C10H17-2H]+;149.1326:[C11H19-2H]+;150.1368:[C11H19-H]+;153.1277:[C10H18O-H]+;163.1488:[C12H20-H]+;165.164:[C12H21]+;167.1448:[C11H19O]+;183.1753:[C12H22O]+H+;197.1882:[C13H24O]+H+;219.209:[C16H29-2H]+ UHFFFAOYSA WTCDWUUYVHNAGJ 556.31440399861 55.0546_334.4;69.0704_360.5;71.0847_178.1;81.0696_695.0;83.0857_273.6;85.1017_390.9;95.0487_173.7;95.086_781.8;97.0653_286.7;97.1009_564.7;99.0818_173.7;109.1012_338.8;111.0809_477.8;111.1166_234.5;125.0957_308.4;135.1163_221.5;149.1326_382.2;150.1368_247.6;153.1277_434.3;163.1488_273.6;165.164_199.8;167.1448_321.4;183.1753_195.5;197.1882_195.5;219.209_191.1 25 46 1152 1152_CNP0243591 0.7101295146031762 0.7072455825487448 InChI=1S/C16H30O2/c17-16(18)14-10-4-2-1-3-7-11-15-12-8-5-6-9-13-15/h15H,1-14H2,(H,17,18) 696.0;1056.0;696.0;696.0;1144.0;1056.0;896.0;696.0;696.0;348.0;1256.0;908.0;1256.0;896.0;708.0;1203.0;348.0;808.0;896.0;708.0;348.0;708.0;348.0;1244.0 2 55.0546:[C]([C])[C][C];69.0704:[C]([C])[C][C][C];71.0847:[C]([C][C])[C][C];81.0696:[C]([C][C])[C][C][C];83.0857:[C]([C][C])[C][C][C];85.1017:[C]([C][C][C])[C][C];87.0444:[C]([C])[C]C(=O)[O];95.0487:[C]([C])[C][C][C][C]=O;95.086:[C]([C][C][C])[C][C][C];97.0653:[C]([C])[C][C][C][C]=O;97.1009:[C]1[C][C][C][C][C][C]1;99.0818:[C]([C])[C][C][C][C]=O;109.1012:[C]([C][C][C][C])[C][C][C];111.0809:[C]([C][C])[C][C][C][C]=O;111.1166:[C]1[C][C][C][C]([C])[C][C]1;125.0957:[C]([C][C][C])[C][C][C][C]=O;129.0901:[C]([C][C])[C][C][C]C(=O)[O];150.1368:[C]([C][C][C][C][C][C][C])[C][C][C];153.1277:[C]([C][C][C][C][C])[C][C][C][C]=O;165.164:[C]([C][C][C][C][C][C][C][C])[C][C][C];167.1448:[C]([C][C][C][C][C][C])[C][C][C][C]=O;183.1753:[C]([C][C][C][C][C][C][C])[C][C][C][C]=O;197.1882:[C]([C][C][C][C][C][C][C][C])[C][C][C][C]=O;219.209:[C]([C][C][C][C][C]1[C][C][C][C][C][C]1)[C][C][C][C] 254.2245802 CNP0195419 C16H30O2 55.0546:[C4H7]+;69.0704:[C5H9]+;71.0847:[C5H10]+H+;81.0696:[C6H11-2H]+;83.0857:[C6H11]+;85.1017:[C6H12]+H+;87.0444:[C4H7O2]+;95.0487:[C6H9O-2H]+;95.086:[C7H13-2H]+;97.0653:[C6H9O]+;97.1009:[C7H13]+;99.0818:[C6H9O+H]+H+;109.1012:[C8H15-2H]+;111.0809:[C7H11O]+;111.1166:[C8H15]+;125.0957:[C8H13O]+;129.0901:[C7H13O2]+;150.1368:[C11H20-2H]+;153.1277:[C10H16O]+H+;165.164:[C12H22-H]+;167.1448:[C11H18O]+H+;183.1753:[C12H20O+2H]+H+;197.1882:[C13H22O+2H]+H+;219.209:[C16H28-H]+ UHFFFAOYSA UQBKDOGXRBMFLK 537.0380362863566 55.0546_334.4;69.0704_360.5;71.0847_178.1;81.0696_695.0;83.0857_273.6;85.1017_390.9;87.0444_477.8;95.0487_173.7;95.086_781.8;97.0653_286.7;97.1009_564.7;99.0818_173.7;109.1012_338.8;111.0809_477.8;111.1166_234.5;125.0957_308.4;129.0901_282.3;150.1368_247.6;153.1277_434.3;165.164_199.8;167.1448_321.4;183.1753_195.5;197.1882_195.5;219.209_191.1 24 46 1152 1152_CNP0195419 0.7504708971349257 0.695781845678246 InChI=1S/C16H30O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16(17)18-4-2/h7-8H,3-6,9-15H2,1-2H3 696.0;708.0;696.0;612.0;796.0;708.0;796.0;348.0;448.0;348.0;908.0;908.0;796.0;808.0;348.0;708.0;796.0;808.0;348.0;808.0;348.0;896.0 2 55.0546:[C]([C])[C]=[C];69.0704:[C]([C])[C][C]=[C];71.0847:[C]([C])[C][C][C];81.0696:[C]([C])[C][C]=[C][C];83.0857:[C]([C])[C][C][C]=[C];85.1017:[C]([C])[C][C][C]=[C];87.0444:[C]([C])OC([C])=O;95.086:[C]([C])[C][C]=[C][C][C];97.0653:[C]([C])[C][C][C][C]=O;97.1009:[C]([C])[C][C][C]=[C][C];99.0818:[C]([C])[C][C][C][C]=O;109.1012:[C]([C])[C][C]=[C][C][C][C];111.0809:[C]([C])[C][C][C][C][C]=O;111.1166:[C]([C])[C][C][C]=[C][C][C];125.0957:[C]([C])[C][C][C][C][C][C]=O;129.0901:[C]([C])OC([C][C][C][C])=O;150.1368:[C]([C])[C][C]=[C][C][C][C][C][C][C];153.1277:[C](=[C])[C][C][C][C][C][C][C][C]=O;165.164:[C]([C])[C][C]=[C][C][C][C][C][C][C][C];167.1448:[C]([C])=[C][C][C][C][C][C][C][C][C]=O;183.1753:[C]([C])[C]=[C][C][C][C][C][C][C][C][C]=O;197.1882:[C]([C])[C][C]=[C][C][C][C][C][C][C][C][C]=O 254.2245802 CNP0272144 C16H30O2 55.0546:[C4H6]+H+;69.0704:[C5H8]+H+;71.0847:[C5H10]+H+;81.0696:[C6H10-H]+;83.0857:[C6H11]+;85.1017:[C6H11+H]+H+;87.0444:[C4H7O2]+;95.086:[C7H12-H]+;97.0653:[C6H10O-H]+;97.1009:[C7H13]+;99.0818:[C6H10O]+H+;109.1012:[C8H14-H]+;111.0809:[C7H12O-H]+;111.1166:[C8H15]+;125.0957:[C8H14O-H]+;129.0901:[C7H13O2]+;150.1368:[C11H20-2H]+;153.1277:[C10H16O]+H+;165.164:[C12H22-H]+;167.1448:[C11H18O]+H+;183.1753:[C12H20O+2H]+H+;197.1882:[C13H22O+2H]+H+ UHFFFAOYSA SVEDZEIUAKXCCX 528.3331919022464 55.0546_334.4;69.0704_360.5;71.0847_178.1;81.0696_695.0;83.0857_273.6;85.1017_390.9;87.0444_477.8;95.086_781.8;97.0653_286.7;97.1009_564.7;99.0818_173.7;109.1012_338.8;111.0809_477.8;111.1166_234.5;125.0957_308.4;129.0901_282.3;150.1368_247.6;153.1277_434.3;165.164_199.8;167.1448_321.4;183.1753_195.5;197.1882_195.5 22 46 1152 1152_CNP0272144 0.9603198559540783 0.6872113040364193 InChI=1S/C16H30O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16(17)18-4-2/h12-13H,3-11,14-15H2,1-2H3 696.0;708.0;696.0;348.0;796.0;708.0;796.0;696.0;348.0;348.0;908.0;908.0;808.0;796.0;708.0;696.0;908.0;796.0;708.0;696.0;708.0;448.0;896.0 2 55.0546:[C]([C])[C]=[C];69.0704:[C]([C])[C][C]=[C];71.0847:[C]([C])[C][C][C];81.0696:[C]([C])[C][C][C]=[C];83.0857:[C]([C])[C][C][C]=[C];85.1017:[C]([C])[C][C][C][C];87.0444:[C]([C])OC([C])=O;95.0487:[C]([C])=[C][C][C][C]=O;95.086:[C]([C])[C][C][C][C]=[C];97.0653:[C]([C])=[C][C][C][C]=O;97.1009:[C]([C])[C][C][C][C]=[C];99.0818:[C]([C])=[C][C][C][C]=O;109.1012:[C]([C])[C][C][C][C][C]=[C];111.0809:[C]([C])[C]=[C][C][C][C]=O;111.1166:[C]([C])[C][C][C][C][C]=[C];125.0957:[C]([C])[C][C]=[C][C][C][C]=O;129.0901:[C]([C])OC([C][C][C]=[C])=O;150.1368:[C]([C])[C][C][C][C][C][C][C]=[C][C];153.1277:[C]([C])[C][C][C][C]=[C][C][C][C]=O;165.164:[C]([C])[C][C][C][C][C][C][C]=[C][C][C];167.1448:[C]([C])[C][C][C][C][C]=[C][C][C][C]=O;183.1753:[C]([C])[C][C][C][C][C][C]=[C][C][C][C]=O;197.1882:[C]([C])[C][C][C][C][C][C][C]=[C][C][C][C]=O 254.2245802 CNP0143800 C16H30O2 55.0546:[C4H6]+H+;69.0704:[C5H8]+H+;71.0847:[C5H11]+;81.0696:[C6H10-H]+;83.0857:[C6H10]+H+;85.1017:[C6H13]+;87.0444:[C4H7O2]+;95.0487:[C6H8O-H]+;95.086:[C7H12-H]+;97.0653:[C6H8O]+H+;97.1009:[C7H12]+H+;99.0818:[C6H8O+2H]+H+;109.1012:[C8H14-H]+;111.0809:[C7H10O]+H+;111.1166:[C8H14]+H+;125.0957:[C8H12O]+H+;129.0901:[C7H11O2+H]+H+;150.1368:[C11H20-2H]+;153.1277:[C10H16O]+H+;165.164:[C12H22-H]+;167.1448:[C11H18O]+H+;183.1753:[C12H20O+2H]+H+;197.1882:[C13H22O+2H]+H+ UHFFFAOYSA IQQBJPFABNIERI 521.8252589199717 55.0546_334.4;69.0704_360.5;71.0847_178.1;81.0696_695.0;83.0857_273.6;85.1017_390.9;87.0444_477.8;95.0487_173.7;95.086_781.8;97.0653_286.7;97.1009_564.7;99.0818_173.7;109.1012_338.8;111.0809_477.8;111.1166_234.5;125.0957_308.4;129.0901_282.3;150.1368_247.6;153.1277_434.3;165.164_199.8;167.1448_321.4;183.1753_195.5;197.1882_195.5 23 46 1152 1152_CNP0143800 0.760050043126374 0.6861630963158449 InChI=1S/C16H30O2/c1-4-5-6-7-8-9-10-12-15(2)13-11-14-16(17)18-3/h13H,4-12,14H2,1-3H3 696.0;808.0;696.0;348.0;796.0;808.0;796.0;696.0;348.0;348.0;1191.0;1191.0;708.0;796.0;808.0;696.0;908.0;796.0;808.0;696.0;808.0;448.0;896.0 2 55.0546:C([C])([C])=[C];69.0704:[C]([C])C([C])=[C];71.0847:[C]([C])[C][C][C];81.0696:[C]([C])[C]C([C])=[C];83.0857:[C]([C])[C]C([C])=[C];85.1017:[C]([C])[C][C][C][C];87.0444:[C]([C])C(=O)O[C];95.0487:[C]([C][C][C]=O)=[C][C];95.086:[C]([C])[C][C]C([C])=[C];97.0653:[C]([C][C][C]=O)=[C][C];97.1009:[C]([C])[C][C]C([C])=[C];107.0491:[C]([C][C][C]=O)=C([C])[C];109.1012:[C]([C])[C][C][C]C([C])=[C];111.0809:[C]([C][C][C]=O)=C([C])[C];111.1166:[C]([C])[C][C][C]C([C])=[C];125.0957:[C]([C])C([C])=[C][C][C][C]=O;129.0901:[C]([C][C]C(=O)O[C])=[C][C];150.1368:[C]([C])[C][C][C][C][C][C]C([C])=[C];153.1277:[C]([C])[C][C]C([C])=[C][C][C][C]=O;165.164:[C]([C])[C][C][C][C][C][C]C([C])=[C][C];167.1448:[C]([C])[C][C][C]C([C])=[C][C][C][C]=O;183.1753:[C]([C])[C][C][C]C([C])=[C][C][C][C]O[C];197.1882:[C]([C])[C][C][C][C]C([C])=[C][C][C][C]O[C] 254.2245802 CNP0293138 C16H30O2 55.0546:[C4H6]+H+;69.0704:[C5H8]+H+;71.0847:[C5H11]+;81.0696:[C6H10-H]+;83.0857:[C6H10]+H+;85.1017:[C6H13]+;87.0444:[C4H7O2]+;95.0487:[C6H7O]+;95.086:[C7H12-H]+;97.0653:[C6H7O+H]+H+;97.1009:[C7H12]+H+;107.0491:[C7H9O-2H]+;109.1012:[C8H14-H]+;111.0809:[C7H9O+H]+H+;111.1166:[C8H14]+H+;125.0957:[C8H11O+H]+H+;129.0901:[C7H11O2+H]+H+;150.1368:[C11H20-2H]+;153.1277:[C10H15O+H]+H+;165.164:[C12H22-H]+;167.1448:[C11H17O+H]+H+;183.1753:[C12H21O+H]+H+;197.1882:[C13H23O+H]+H+ UHFFFAOYSA XUNSEKMKZUAZSC 521.0293155733215 55.0546_334.4;69.0704_360.5;71.0847_178.1;81.0696_695.0;83.0857_273.6;85.1017_390.9;87.0444_477.8;95.0487_173.7;95.086_781.8;97.0653_286.7;97.1009_564.7;107.0491_695.0;109.1012_338.8;111.0809_477.8;111.1166_234.5;125.0957_308.4;129.0901_282.3;150.1368_247.6;153.1277_434.3;165.164_199.8;167.1448_321.4;183.1753_195.5;197.1882_195.5 23 46 1152 1152_CNP0293138 0.7631787782371453 0.6836186055363195 InChI=1S/C16H30O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-16(2)17/h6-7H,3-5,8-15H2,1-2H3 696.0;808.0;696.0;612.0;796.0;808.0;796.0;348.0;448.0;348.0;708.0;708.0;796.0;1291.0;348.0;808.0;796.0;1291.0;348.0;1291.0;348.0;896.0 2 55.0546:[C]([C])[C]=[C];69.0704:[C]([C])[C][C]=[C];71.0847:[C]([C])[C][C][C];81.0696:[C]([C])[C][C]=[C][C];83.0857:[C]([C])[C][C][C]=[C];85.1017:[C]([C])[C][C][C]=[C];87.0444:[C]([C])OC([C])=O;95.086:[C]([C])[C][C]=[C][C][C];97.0653:[C]([C])[C][C]O[C][C];97.1009:[C]([C])[C][C][C]=[C][C];99.0818:[C]([C])[C][C][C][C][O];109.1012:[C]([C])[C][C]=[C][C][C][C];111.0809:[C]([C])[C][C][C]O[C][C];111.1166:[C]([C])[C][C][C]=[C][C][C];125.0957:[C]([C])[C][C][C][C]O[C][C];129.0901:[C]([C])[C][C][C]OC([C])=O;150.1368:[C]([C])[C][C]=[C][C][C][C][C][C][C];153.1277:[C](=[C])[C][C][C][C][C][C][C][C][O];165.164:[C]([C])[C][C]=[C][C][C][C][C][C][C][C];167.1448:[C]([C])=[C][C][C][C][C][C][C][C][C][O];183.1753:[C]([C])[C]=[C][C][C][C][C][C][C][C][C][O];197.1882:[C]([C])[C][C]=[C][C][C][C][C][C][C][C][C][O] 254.2245802 CNP0323196 C16H30O2 55.0546:[C4H6]+H+;69.0704:[C5H8]+H+;71.0847:[C5H10]+H+;81.0696:[C6H10-H]+;83.0857:[C6H11]+;85.1017:[C6H11+H]+H+;87.0444:[C4H7O2]+;95.086:[C7H12-H]+;97.0653:[C6H11O-2H]+;97.1009:[C7H13]+;99.0818:[C6H12O-H]+;109.1012:[C8H14-H]+;111.0809:[C7H13O-2H]+;111.1166:[C8H15]+;125.0957:[C8H15O-2H]+;129.0901:[C7H13O2]+;150.1368:[C11H20-2H]+;153.1277:[C10H18O-H]+;165.164:[C12H22-H]+;167.1448:[C11H20O-H]+;183.1753:[C12H22O]+H+;197.1882:[C13H24O]+H+ UHFFFAOYSA XXPBOEBNDHAAQH 519.097188508405 55.0546_334.4;69.0704_360.5;71.0847_178.1;81.0696_695.0;83.0857_273.6;85.1017_390.9;87.0444_477.8;95.086_781.8;97.0653_286.7;97.1009_564.7;99.0818_173.7;109.1012_338.8;111.0809_477.8;111.1166_234.5;125.0957_308.4;129.0901_282.3;150.1368_247.6;153.1277_434.3;165.164_199.8;167.1448_321.4;183.1753_195.5;197.1882_195.5 22 46 1152 1152_CNP0323196 0.9336003539319642 0.6815548211750181 InChI=1S/C16H30O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16(17)18-4-2/h11-12H,3-10,13-15H2,1-2H3 696.0;708.0;696.0;348.0;796.0;708.0;796.0;696.0;348.0;348.0;908.0;908.0;808.0;796.0;708.0;696.0;908.0;796.0;708.0;696.0;708.0;612.0;896.0 2 55.0546:[C]([C])[C]=[C];69.0704:[C]([C])[C][C]=[C];71.0847:[C]([C])[C][C][C];81.0696:[C]([C])[C][C][C]=[C];83.0857:[C]([C])[C][C][C]=[C];85.1017:[C]([C])[C][C][C][C];87.0444:[C]([C])OC([C])=O;95.0487:[C](=[C])[C][C][C][C]=O;95.086:[C]([C])[C][C][C][C]=[C];97.0653:[C](=[C])[C][C][C][C]=O;97.1009:[C]([C])[C][C][C][C]=[C];99.0818:[C](=[C])[C][C][C][C]=O;109.1012:[C]([C])[C][C][C][C][C]=[C];111.0809:[C]([C])=[C][C][C][C][C]=O;111.1166:[C]([C])[C][C][C][C][C]=[C];125.0957:[C]([C])[C]=[C][C][C][C][C]=O;129.0901:[C]([C])OC([C][C][C][C])=O;150.1368:[C]([C])[C][C][C][C][C][C]=[C][C][C];153.1277:[C]([C])[C][C][C]=[C][C][C][C][C]=O;165.164:[C]([C])[C][C][C][C][C][C]=[C][C][C][C];167.1448:[C]([C])[C][C][C][C]=[C][C][C][C][C]=O;183.1753:[C]([C])[C][C][C][C][C]=[C][C][C][C][C]=O;197.1882:[C]([C])[C][C][C][C][C][C]=[C][C][C][C][C]=O 254.2245802 CNP0208913 C16H30O2 55.0546:[C4H6]+H+;69.0704:[C5H8]+H+;71.0847:[C5H11]+;81.0696:[C6H10-H]+;83.0857:[C6H10]+H+;85.1017:[C6H13]+;87.0444:[C4H7O2]+;95.0487:[C6H8O-H]+;95.086:[C7H12-H]+;97.0653:[C6H8O]+H+;97.1009:[C7H12]+H+;99.0818:[C6H8O+2H]+H+;109.1012:[C8H14-H]+;111.0809:[C7H10O]+H+;111.1166:[C8H14]+H+;125.0957:[C8H12O]+H+;129.0901:[C7H12O2]+H+;150.1368:[C11H20-2H]+;153.1277:[C10H16O]+H+;165.164:[C12H22-H]+;167.1448:[C11H18O]+H+;183.1753:[C12H20O+2H]+H+;197.1882:[C13H22O+2H]+H+ UHFFFAOYSA KGZMFHROPZCEME 517.5300798151027 55.0546_334.4;69.0704_360.5;71.0847_178.1;81.0696_695.0;83.0857_273.6;85.1017_390.9;87.0444_477.8;95.0487_173.7;95.086_781.8;97.0653_286.7;97.1009_564.7;99.0818_173.7;109.1012_338.8;111.0809_477.8;111.1166_234.5;125.0957_308.4;129.0901_282.3;150.1368_247.6;153.1277_434.3;165.164_199.8;167.1448_321.4;183.1753_195.5;197.1882_195.5 23 46 1152 1152_CNP0208913 0.8298718127518342 0.6809030254828394 InChI=1S/C16H30O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-16(2)17/h5-6H,3-4,7-15H2,1-2H3 696.0;1172.0;348.0;448.0;796.0;808.0;796.0;348.0;448.0;348.0;708.0;708.0;796.0;1291.0;348.0;808.0;796.0;1291.0;348.0;1291.0;348.0;896.0 2 55.0546:[C]([C])[C]=[C];69.0704:[C]([C])[C][C]=[C];71.0847:[C]([C])[C][C]=[C];81.0696:[C]([C])[C]=[C][C][C];83.0857:[C]([C])[C][C]=[C][C];85.1017:[C]([C])[C][C]=[C][C];87.0444:[C]([C])OC([C])=O;95.086:[C]([C])[C]=[C][C][C][C];97.0653:[C]([C])[C][C]O[C][C];97.1009:[C]([C])[C][C]=[C][C][C];99.0818:[C]([C])[C][C][C][C][O];109.1012:[C]([C])[C]=[C][C][C][C][C];111.0809:[C]([C])[C][C][C]O[C][C];111.1166:[C]([C])[C][C]=[C][C][C][C];125.0957:[C]([C])[C][C][C][C]O[C][C];129.0901:[C]([C])[C][C][C]OC([C])=O;150.1368:[C]([C])[C]=[C][C][C][C][C][C][C][C];153.1277:[C]([C])[C][C][C][C][C][C][C][C][O];165.164:[C]([C])[C]=[C][C][C][C][C][C][C][C][C];167.1448:[C](=[C])[C][C][C][C][C][C][C][C][C][O];183.1753:[C]([C])=[C][C][C][C][C][C][C][C][C][C][O];197.1882:[C]([C])[C]=[C][C][C][C][C][C][C][C][C][C][O] 254.2245802 CNP0105547 C16H30O2 55.0546:[C4H6]+H+;69.0704:[C5H9]+;71.0847:[C5H9+H]+H+;81.0696:[C6H10-H]+;83.0857:[C6H11]+;85.1017:[C6H11+H]+H+;87.0444:[C4H7O2]+;95.086:[C7H12-H]+;97.0653:[C6H11O-2H]+;97.1009:[C7H13]+;99.0818:[C6H12O-H]+;109.1012:[C8H14-H]+;111.0809:[C7H13O-2H]+;111.1166:[C8H15]+;125.0957:[C8H15O-2H]+;129.0901:[C7H13O2]+;150.1368:[C11H20-2H]+;153.1277:[C10H19O-2H]+;165.164:[C12H22-H]+;167.1448:[C11H20O-H]+;183.1753:[C12H22O]+H+;197.1882:[C13H24O]+H+ UHFFFAOYSA LAXUVNVWTBEWKE 517.0351469555349 55.0546_334.4;69.0704_360.5;71.0847_178.1;81.0696_695.0;83.0857_273.6;85.1017_390.9;87.0444_477.8;95.086_781.8;97.0653_286.7;97.1009_564.7;99.0818_173.7;109.1012_338.8;111.0809_477.8;111.1166_234.5;125.0957_308.4;129.0901_282.3;150.1368_247.6;153.1277_434.3;165.164_199.8;167.1448_321.4;183.1753_195.5;197.1882_195.5 22 46 1152 1152_CNP0105547 0.9325996817659508 0.6794780516737111 InChI=1S/C16H30O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-16(2)17/h8-9H,3-7,10-15H2,1-2H3 696.0;808.0;696.0;348.0;796.0;808.0;796.0;696.0;348.0;348.0;708.0;708.0;796.0;1291.0;696.0;808.0;796.0;1172.0;348.0;808.0;348.0;896.0 2 55.0546:[C]([C])[C]=[C];69.0704:[C]([C])[C][C]=[C];71.0847:[C]([C])[C][C][C];81.0696:[C]([C])[C][C][C]=[C];83.0857:[C]([C])[C][C][C]=[C];85.1017:[C]([C])[C][C][C][C];87.0444:[C]([C])OC([C])=O;95.086:[C]([C])[C][C][C][C]=[C];97.0653:[C]([C])[C][C]O[C][C];97.1009:[C]([C])[C][C][C][C]=[C];99.0818:[C]([C])[C][C][C][C][O];109.1012:[C]([C])[C][C][C][C]=[C][C];111.0809:[C]([C])[C][C][C][C][C][O];111.1166:[C]([C])[C][C][C][C][C]=[C];125.0957:[C](=[C])[C][C][C][C][C][C][O];129.0901:[C]([C])[C][C][C]OC([C])=O;150.1368:[C]([C])[C][C][C][C]=[C][C][C][C][C];153.1277:[C]([C])[C]=[C][C][C][C][C][C][C][O];165.164:[C]([C])[C][C][C][C]=[C][C][C][C][C][C];167.1448:[C]([C])[C][C]=[C][C][C][C][C][C][C][O];183.1753:[C]([C])[C][C][C]=[C][C][C][C][C][C][C][O];197.1882:[C]([C])[C][C][C][C]=[C][C][C][C][C][C][C][O] 254.2245802 CNP0286306 C16H30O2 55.0546:[C4H6]+H+;69.0704:[C5H8]+H+;71.0847:[C5H11]+;81.0696:[C6H10-H]+;83.0857:[C6H10]+H+;85.1017:[C6H13]+;87.0444:[C4H7O2]+;95.086:[C7H12-H]+;97.0653:[C6H11O-2H]+;97.1009:[C7H12]+H+;99.0818:[C6H12O-H]+;109.1012:[C8H14-H]+;111.0809:[C7H13O-2H]+;111.1166:[C8H15]+;125.0957:[C8H14O-H]+;129.0901:[C7H13O2]+;150.1368:[C11H20-2H]+;153.1277:[C10H18O-H]+;165.164:[C12H22-H]+;167.1448:[C11H20O-H]+;183.1753:[C12H22O]+H+;197.1882:[C13H24O]+H+ UHFFFAOYSA UEZQOSGCHCNWOE 515.9531110190842 55.0546_334.4;69.0704_360.5;71.0847_178.1;81.0696_695.0;83.0857_273.6;85.1017_390.9;87.0444_477.8;95.086_781.8;97.0653_286.7;97.1009_564.7;99.0818_173.7;109.1012_338.8;111.0809_477.8;111.1166_234.5;125.0957_308.4;129.0901_282.3;150.1368_247.6;153.1277_434.3;165.164_199.8;167.1448_321.4;183.1753_195.5;197.1882_195.5 22 46 1152 1152_CNP0286306 0.9038237299964803 0.6787008787928609 InChI=1S/C16H30O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-16(2)17/h7-8H,3-6,9-15H2,1-2H3 696.0;808.0;696.0;348.0;796.0;808.0;796.0;696.0;612.0;348.0;708.0;708.0;796.0;1291.0;348.0;808.0;796.0;1291.0;348.0;1172.0;348.0;896.0 2 55.0546:[C]([C])[C]=[C];69.0704:[C]([C])[C][C]=[C];71.0847:[C]([C])[C][C][C];81.0696:[C]([C])[C][C][C]=[C];83.0857:[C]([C])[C][C][C]=[C];85.1017:[C]([C])[C][C][C][C];87.0444:[C]([C])OC([C])=O;95.086:[C]([C])[C][C][C]=[C][C];97.0653:[C]([C])[C][C]O[C][C];97.1009:[C]([C])[C][C][C][C]=[C];99.0818:[C]([C])[C][C][C][C][O];109.1012:[C]([C])[C][C][C]=[C][C][C];111.0809:[C]([C])[C][C][C]O[C][C];111.1166:[C]([C])[C][C][C][C]=[C][C];125.0957:[C]([C])[C][C][C][C][C][C][O];129.0901:[C]([C])[C][C][C]OC([C])=O;150.1368:[C]([C])[C][C][C]=[C][C][C][C][C][C];153.1277:[C]([C])=[C][C][C][C][C][C][C][C][O];165.164:[C]([C])[C][C][C]=[C][C][C][C][C][C][C];167.1448:[C]([C])[C]=[C][C][C][C][C][C][C][C][O];183.1753:[C]([C])[C][C]=[C][C][C][C][C][C][C][C][O];197.1882:[C]([C])[C][C][C]=[C][C][C][C][C][C][C][C][O] 254.2245802 CNP0165597 C16H30O2 55.0546:[C4H6]+H+;69.0704:[C5H8]+H+;71.0847:[C5H11]+;81.0696:[C6H10-H]+;83.0857:[C6H10]+H+;85.1017:[C6H12]+H+;87.0444:[C4H7O2]+;95.086:[C7H12-H]+;97.0653:[C6H11O-2H]+;97.1009:[C7H13]+;99.0818:[C6H12O-H]+;109.1012:[C8H14-H]+;111.0809:[C7H13O-2H]+;111.1166:[C8H15]+;125.0957:[C8H15O-2H]+;129.0901:[C7H13O2]+;150.1368:[C11H20-2H]+;153.1277:[C10H18O-H]+;165.164:[C12H22-H]+;167.1448:[C11H20O-H]+;183.1753:[C12H22O]+H+;197.1882:[C13H24O]+H+ UHFFFAOYSA VZGHIFSDFDWSOD 515.3629745684856 55.0546_334.4;69.0704_360.5;71.0847_178.1;81.0696_695.0;83.0857_273.6;85.1017_390.9;87.0444_477.8;95.086_781.8;97.0653_286.7;97.1009_564.7;99.0818_173.7;109.1012_338.8;111.0809_477.8;111.1166_234.5;125.0957_308.4;129.0901_282.3;150.1368_247.6;153.1277_434.3;165.164_199.8;167.1448_321.4;183.1753_195.5;197.1882_195.5 22 46 1152 1152_CNP0165597 0.9317882061862424 0.6779592091492079 InChI=1S/C16H30O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18-2/h8-9H,3-7,10-15H2,1-2H3 696.0;808.0;696.0;348.0;796.0;808.0;796.0;696.0;348.0;348.0;1191.0;1191.0;908.0;796.0;708.0;696.0;808.0;796.0;708.0;348.0;972.0;348.0;896.0 2 55.0546:[C]([C])[C]=[C];69.0704:[C]([C])[C][C]=[C];71.0847:[C]([C])[C][C][C];81.0696:[C]([C])[C][C][C]=[C];83.0857:[C]([C])[C][C][C]=[C];85.1017:[C]([C])[C][C][C][C];87.0444:[C]([C])C(=O)O[C];95.0487:[C]([C])[C][C][C][C]=O;95.086:[C]([C])[C][C][C][C]=[C];97.0653:[C]([C])[C][C][C][C]=O;97.1009:[C]([C])[C][C][C][C]=[C];99.0818:[C]([C])[C][C][C][C]=O;109.1012:[C]([C])[C][C][C][C]=[C][C];111.0809:[C]([C])[C][C][C][C][C]=O;111.1166:[C]([C])[C][C][C][C][C]=[C];125.0957:[C]([C])[C][C][C][C][C][C]=O;129.0901:[C]([C])[C][C][C]C(=O)O[C];150.1368:[C]([C])[C][C][C][C]=[C][C][C][C][C];153.1277:[C]([C])=[C][C][C][C][C][C][C][C]=O;165.164:[C]([C])[C][C][C][C]=[C][C][C][C][C][C];167.1448:[C]([C])[C]=[C][C][C][C][C][C][C][C]=O;183.1753:[C]([C])[C]=[C][C][C][C][C][C][C][C]O[C];197.1882:[C]([C])[C][C]=[C][C][C][C][C][C][C][C]O[C] 254.2245802 CNP0367708 C16H30O2 55.0546:[C4H6]+H+;69.0704:[C5H8]+H+;71.0847:[C5H11]+;81.0696:[C6H10-H]+;83.0857:[C6H10]+H+;85.1017:[C6H13]+;87.0444:[C4H7O2]+;95.0487:[C6H9O-2H]+;95.086:[C7H12-H]+;97.0653:[C6H9O]+;97.1009:[C7H12]+H+;99.0818:[C6H9O+H]+H+;109.1012:[C8H14-H]+;111.0809:[C7H11O]+;111.1166:[C8H15]+;125.0957:[C8H12O]+H+;129.0901:[C7H13O2]+;150.1368:[C11H20-2H]+;153.1277:[C10H15O+H]+H+;165.164:[C12H22-H]+;167.1448:[C11H17O+H]+H+;183.1753:[C12H21O+H]+H+;197.1882:[C13H23O+H]+H+ UHFFFAOYSA MRBKPSJRLSTYOZ 514.7997970544385 55.0546_334.4;69.0704_360.5;71.0847_178.1;81.0696_695.0;83.0857_273.6;85.1017_390.9;87.0444_477.8;95.0487_173.7;95.086_781.8;97.0653_286.7;97.1009_564.7;99.0818_173.7;109.1012_338.8;111.0809_477.8;111.1166_234.5;125.0957_308.4;129.0901_282.3;150.1368_247.6;153.1277_434.3;165.164_199.8;167.1448_321.4;183.1753_195.5;197.1882_195.5 23 46 1152 1152_CNP0367708 0.9115851939932423 0.6753540054746006 InChI=1S/C16H30O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-16(2)17/h9-10H,3-8,11-15H2,1-2H3 696.0;808.0;696.0;348.0;796.0;808.0;796.0;696.0;348.0;348.0;708.0;708.0;796.0;1172.0;696.0;972.0;796.0;808.0;696.0;808.0;348.0;896.0 2 55.0546:[C]([C])[C]=[C];69.0704:[C]([C])[C][C]=[C];71.0847:[C]([C])[C][C][C];81.0696:[C]([C])[C][C][C]=[C];83.0857:[C]([C])[C][C][C]=[C];85.1017:[C]([C])[C][C][C][C];87.0444:[C]([C])OC([C])=O;95.086:[C]([C])[C][C][C][C]=[C];97.0653:[C]([C])[C][C][C][C][O];97.1009:[C]([C])[C][C][C][C]=[C];99.0818:[C]([C])[C][C][C][C][O];109.1012:[C]([C])[C][C][C][C][C]=[C];111.0809:[C](=[C])[C][C][C][C][C][O];111.1166:[C]([C])[C][C][C][C][C]=[C];125.0957:[C]([C])=[C][C][C][C][C][C][O];129.0901:[C]([C])[C][C][C]OC([C])=O;150.1368:[C]([C])[C][C][C][C][C]=[C][C][C][C];153.1277:[C]([C])[C][C]=[C][C][C][C][C][C][O];165.164:[C]([C])[C][C][C][C][C]=[C][C][C][C][C];167.1448:[C]([C])[C][C][C]=[C][C][C][C][C][C][O];183.1753:[C]([C])[C][C][C][C]=[C][C][C][C][C][C][O];197.1882:[C]([C])[C][C][C][C][C]=[C][C][C][C][C][C][O] 254.2245802 CNP0152601 C16H30O2 55.0546:[C4H6]+H+;69.0704:[C5H8]+H+;71.0847:[C5H11]+;81.0696:[C6H10-H]+;83.0857:[C6H10]+H+;85.1017:[C6H13]+;87.0444:[C4H7O2]+;95.086:[C7H12-H]+;97.0653:[C6H11O-2H]+;97.1009:[C7H12]+H+;99.0818:[C6H11O]+;109.1012:[C8H14-H]+;111.0809:[C7H12O-H]+;111.1166:[C8H14]+H+;125.0957:[C8H14O-H]+;129.0901:[C7H13O2]+;150.1368:[C11H20-2H]+;153.1277:[C10H18O-H]+;165.164:[C12H22-H]+;167.1448:[C11H20O-H]+;183.1753:[C12H22O]+H+;197.1882:[C13H24O]+H+ UHFFFAOYSA SBLGLBNKXWHUFO 512.8215684163816 55.0546_334.4;69.0704_360.5;71.0847_178.1;81.0696_695.0;83.0857_273.6;85.1017_390.9;87.0444_477.8;95.086_781.8;97.0653_286.7;97.1009_564.7;99.0818_173.7;109.1012_338.8;111.0809_477.8;111.1166_234.5;125.0957_308.4;129.0901_282.3;150.1368_247.6;153.1277_434.3;165.164_199.8;167.1448_321.4;183.1753_195.5;197.1882_195.5 22 46 1152 1152_CNP0152601 0.8958778028233161 0.673069094872142 InChI=1S/C16H30O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-16(2)17/h4-5H,3,6-15H2,1-2H3 348.0;1291.0;348.0;448.0;796.0;1172.0;796.0;348.0;448.0;348.0;708.0;708.0;796.0;1291.0;348.0;808.0;796.0;1291.0;348.0;1291.0;348.0;896.0 2 55.0546:[C]([C])[C]=[C];69.0704:[C]([C])[C]=[C][C];71.0847:[C]([C])[C]=[C][C];81.0696:[C]([C])=[C][C][C][C];83.0857:[C]([C])[C]=[C][C][C];85.1017:[C]([C])[C]=[C][C][C];87.0444:[C]([C])OC([C])=O;95.086:[C]([C])=[C][C][C][C][C];97.0653:[C]([C])[C][C]O[C][C];97.1009:[C]([C])[C]=[C][C][C][C];99.0818:[C]([C])[C][C][C][C][O];109.1012:[C]([C])=[C][C][C][C][C][C];111.0809:[C]([C])[C][C][C]O[C][C];111.1166:[C]([C])[C]=[C][C][C][C][C];125.0957:[C]([C])[C][C][C][C]O[C][C];129.0901:[C]([C])[C][C][C]OC([C])=O;150.1368:[C]([C])=[C][C][C][C][C][C][C][C][C];153.1277:[C]([C])[C][C][C][C][C][C]O[C][C];165.164:[C]([C])=[C][C][C][C][C][C][C][C][C][C];167.1448:[C]([C])[C][C][C][C][C][C][C][C][C][O];183.1753:[C](=[C])[C][C][C][C][C][C][C][C][C][C][O];197.1882:[C]([C])=[C][C][C][C][C][C][C][C][C][C][C][O] 254.2245802 CNP0286863 C16H30O2 55.0546:[C4H7]+;69.0704:[C5H9]+;71.0847:[C5H9+H]+H+;81.0696:[C6H10-H]+;83.0857:[C6H11]+;85.1017:[C6H11+H]+H+;87.0444:[C4H7O2]+;95.086:[C7H12-H]+;97.0653:[C6H11O-2H]+;97.1009:[C7H13]+;99.0818:[C6H12O-H]+;109.1012:[C8H14-H]+;111.0809:[C7H13O-2H]+;111.1166:[C8H15]+;125.0957:[C8H15O-2H]+;129.0901:[C7H13O2]+;150.1368:[C11H20-2H]+;153.1277:[C10H19O-2H]+;165.164:[C12H22-H]+;167.1448:[C11H21O-2H]+;183.1753:[C12H22O]+H+;197.1882:[C13H24O]+H+ UHFFFAOYSA YJINQJFQLQIYHX 511.0865502935224 55.0546_334.4;69.0704_360.5;71.0847_178.1;81.0696_695.0;83.0857_273.6;85.1017_390.9;87.0444_477.8;95.086_781.8;97.0653_286.7;97.1009_564.7;99.0818_173.7;109.1012_338.8;111.0809_477.8;111.1166_234.5;125.0957_308.4;129.0901_282.3;150.1368_247.6;153.1277_434.3;165.164_199.8;167.1448_321.4;183.1753_195.5;197.1882_195.5 22 46 1152 1152_CNP0286863 0.9297129333887252 0.669616133120772 InChI=1S/C16H30O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-16(2)17/h10-11H,3-9,12-15H2,1-2H3 696.0;808.0;696.0;348.0;796.0;808.0;796.0;696.0;348.0;348.0;708.0;708.0;796.0;808.0;696.0;708.0;796.0;808.0;696.0;808.0;612.0;896.0 2 55.0546:[C]([C])[C]=[C];69.0704:[C]([C])[C][C]=[C];71.0847:[C]([C])[C][C][C];81.0696:[C]([C])[C][C][C]=[C];83.0857:[C]([C])[C][C][C]=[C];85.1017:[C]([C])[C][C][C][C];87.0444:[C]([C])OC([C])=O;95.086:[C]([C])[C][C][C][C]=[C];97.0653:[C](=[C])[C][C][C][C][O];97.1009:[C]([C])[C][C][C][C]=[C];99.0818:[C](=[C])[C][C][C][C][O];109.1012:[C]([C])[C][C][C][C][C]=[C];111.0809:[C]([C])=[C][C][C][C][C][O];111.1166:[C]([C])[C][C][C][C][C]=[C];125.0957:[C]([C])[C]=[C][C][C][C][C][O];129.0901:[C]([C])[C][C][C]OC([C])=O;150.1368:[C]([C])[C][C][C][C][C][C]=[C][C][C];153.1277:[C]([C])[C][C][C]=[C][C][C][C][C][O];165.164:[C]([C])[C][C][C][C][C][C]=[C][C][C][C];167.1448:[C]([C])[C][C][C][C]=[C][C][C][C][C][O];183.1753:[C]([C])[C][C][C][C][C]=[C][C][C][C][C][O];197.1882:[C]([C])[C][C][C][C][C][C]=[C][C][C][C][C][O] 254.2245802 CNP0250860 C16H30O2 55.0546:[C4H6]+H+;69.0704:[C5H8]+H+;71.0847:[C5H11]+;81.0696:[C6H10-H]+;83.0857:[C6H10]+H+;85.1017:[C6H13]+;87.0444:[C4H7O2]+;95.086:[C7H12-H]+;97.0653:[C6H10O-H]+;97.1009:[C7H12]+H+;99.0818:[C6H10O]+H+;109.1012:[C8H14-H]+;111.0809:[C7H12O-H]+;111.1166:[C8H14]+H+;125.0957:[C8H14O-H]+;129.0901:[C7H12O2]+H+;150.1368:[C11H20-2H]+;153.1277:[C10H18O-H]+;165.164:[C12H22-H]+;167.1448:[C11H20O-H]+;183.1753:[C12H22O]+H+;197.1882:[C13H24O]+H+ UHFFFAOYSA IAGBQBDKOCVGCC 508.46458722428 55.0546_334.4;69.0704_360.5;71.0847_178.1;81.0696_695.0;83.0857_273.6;85.1017_390.9;87.0444_477.8;95.086_781.8;97.0653_286.7;97.1009_564.7;99.0818_173.7;109.1012_338.8;111.0809_477.8;111.1166_234.5;125.0957_308.4;129.0901_282.3;150.1368_247.6;153.1277_434.3;165.164_199.8;167.1448_321.4;183.1753_195.5;197.1882_195.5 22 46 1152 1152_CNP0250860 0.832190638630856 0.6639366828725846 InChI=1S/C16H30O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-16(2)17/h3-4H,5-15H2,1-2H3 348.0;1291.0;348.0;448.0;796.0;1291.0;796.0;348.0;448.0;348.0;972.0;708.0;796.0;1291.0;348.0;808.0;796.0;1291.0;348.0;1291.0;348.0;896.0 2 55.0546:[C]([C])=[C][C];69.0704:[C]([C])=[C][C][C];71.0847:[C]([C])=[C][C][C];81.0696:[C](=[C])[C][C][C][C];83.0857:[C]([C])=[C][C][C][C];85.1017:[C]([C])=[C][C][C][C];87.0444:[C]([C])OC([C])=O;95.086:[C](=[C])[C][C][C][C][C];97.0653:[C]([C])[C][C]O[C][C];97.1009:[C]([C])=[C][C][C][C][C];99.0818:[C]([C])[C][C][C][C][O];109.1012:[C](=[C])[C][C][C][C][C][C];111.0809:[C]([C])[C][C][C]O[C][C];111.1166:[C]([C])=[C][C][C][C][C][C];125.0957:[C]([C])[C][C][C][C]O[C][C];129.0901:[C]([C])[C][C][C]OC([C])=O;150.1368:[C](=[C])[C][C][C][C][C][C][C][C][C];153.1277:[C]([C])[C][C][C][C][C][C]O[C][C];165.164:[C](=[C])[C][C][C][C][C][C][C][C][C][C];167.1448:[C]([C])[C][C][C][C][C][C][C]O[C][C];183.1753:[C]([C])[C][C][C][C][C][C][C][C][C][C][O];197.1882:[C](=[C])[C][C][C][C][C][C][C][C][C][C][C][O] 254.2245802 CNP0302921 C16H30O2 55.0546:[C4H7]+;69.0704:[C5H9]+;71.0847:[C5H9+H]+H+;81.0696:[C6H10-H]+;83.0857:[C6H11]+;85.1017:[C6H11+H]+H+;87.0444:[C4H7O2]+;95.086:[C7H12-H]+;97.0653:[C6H11O-2H]+;97.1009:[C7H13]+;99.0818:[C6H12O-H]+;109.1012:[C8H14-H]+;111.0809:[C7H13O-2H]+;111.1166:[C8H15]+;125.0957:[C8H15O-2H]+;129.0901:[C7H13O2]+;150.1368:[C11H20-2H]+;153.1277:[C10H19O-2H]+;165.164:[C12H22-H]+;167.1448:[C11H21O-2H]+;183.1753:[C12H23O]+;197.1882:[C13H24O]+H+ UHFFFAOYSA CRJBZFQLVNBSHX 504.1519681231738 55.0546_334.4;69.0704_360.5;71.0847_178.1;81.0696_695.0;83.0857_273.6;85.1017_390.9;87.0444_477.8;95.086_781.8;97.0653_286.7;97.1009_564.7;99.0818_173.7;109.1012_338.8;111.0809_477.8;111.1166_234.5;125.0957_308.4;129.0901_282.3;150.1368_247.6;153.1277_434.3;165.164_199.8;167.1448_321.4;183.1753_195.5;197.1882_195.5 22 46 1152 1152_CNP0302921 0.926347703744761 0.6594502168506887 InChI=1S/C16H30O2/c1-7-11(3)9-13(5)16(18)14(6)10-12(4)15(17)8-2/h10-11,13-14,16,18H,7-9H2,1-6H3 1160.0;796.0;696.0;348.0;796.0;1291.0;1091.0;796.0;696.0;696.0;348.0;796.0;348.0;1203.0;448.0;1291.0;808.0;696.0;708.0;348.0;896.0;1172.0 2 55.0546:[C]([C])([C])[C];69.0704:[C]([C])=[C][C][C];71.0847:[C]([C])[C]([C])[C];79.0529:[C]([C])[C]C([C])=[C];81.0696:[C]([C])[C]C([C])=[C];83.0857:[C]([C])([C])[C][C][C];85.1017:[C]([C])([C])[C][C][C];95.0487:C([C])(=[C][C][C])[C]=O;97.0653:[C]([C])C(C([C])=[C])=O;99.0818:[C]([C])C(C([C])=[C])=O;107.0859:[C]([C])[C]C([C])=[C][C][C];109.1012:[C]([C])[C]([C])[C][C]([C])[C];111.0809:C([C])(=[C][C][C])C([C])=O;111.1166:[C]([C])[C]([C])[C][C]([C])[C];125.0957:[C]([C])C(C([C])=[C][C][C])=O;129.0901:C([C])(=[C][C]([C])[C][O])[C]=O;150.1368:[C]([C])[C]([C])[C][C]([C])[C][C]([C])[C];153.1277:[C]([C])([C])[C][C]([C])[C]([C]([C])[C])[O];167.1448:[C]([C])[C][C]([C])[C]([C]([C])[C]=[C][C])[O];183.1753:[C]([C])([C])[C][C]([C])[C]([C]([C])[C]=[C][C])[O];197.1882:[C]([C])[C]([C])[C][C]([C])[C]([C]([C])[C]=[C][C])[O];219.209:[C]([C])[C]([C])[C][C]([C])[C][C]([C])[C]=C([C])[C][C][C] 254.2245802 CNP0332192 C16H30O2 55.0546:[C4H8-H]+;69.0704:[C5H8]+H+;71.0847:[C5H11]+;79.0529:[C6H9-2H]+;81.0696:[C6H9]+;83.0857:[C6H12-H]+;85.1017:[C6H12]+H+;95.0487:[C6H8O-H]+;97.0653:[C6H9O]+;99.0818:[C6H9O+H]+H+;107.0859:[C8H13-2H]+;109.1012:[C8H14-H]+;111.0809:[C7H10O]+H+;111.1166:[C8H14]+H+;125.0957:[C8H13O]+;129.0901:[C7H10O2+2H]+H+;150.1368:[C11H20-2H]+;153.1277:[C10H19O-2H]+;167.1448:[C11H20O-H]+;183.1753:[C12H22O]+H+;197.1882:[C13H25O]+;219.209:[C16H28-H]+ UHFFFAOYSA FYSHMUOWDDFTQM 500.745226587113 55.0546_334.4;69.0704_360.5;71.0847_178.1;79.0529_191.1;81.0696_695.0;83.0857_273.6;85.1017_390.9;95.0487_173.7;97.0653_286.7;99.0818_173.7;107.0859_477.8;109.1012_338.8;111.0809_477.8;111.1166_234.5;125.0957_308.4;129.0901_282.3;150.1368_247.6;153.1277_434.3;167.1448_321.4;183.1753_195.5;197.1882_195.5;219.209_191.1 22 46 1152 1152_CNP0332192 0.7147914823714498 0.6328424736095869 InChI=1S/C16H30O2/c1-4-6-9-14(5-2)12-15-10-7-8-11-16(15)18-13(3)17/h14-16H,4-12H2,1-3H3 796.0;808.0;796.0;808.0;696.0;808.0;808.0;708.0;696.0;696.0;708.0;708.0;808.0;808.0;708.0;708.0;1244.0;808.0;1044.0;1091.0;696.0;908.0 2 55.0546:[C]([C][C])[C];69.0704:[C]([C])[C][C][C];71.0847:[C]([C])[C][C][C];81.0696:[C]1[C][C][C][C][C]1;83.0857:[C]1[C][C][C][C][C]1;85.1017:[C]([C])[C][C][C][C];87.0444:C([C])(=O)O[C][C];95.086:[C]1[C][C][C]([C])[C][C]1;97.0653:[C]1[C][C][C][C]([C]1)[O];97.1009:[C]1[C][C][C]([C])[C][C]1;99.0818:[C]1[C][C][C][C]([C]1)[O];109.1012:[C]([C])[C]([C][C][C])[C][C];111.0809:[C]1[C][C][C]([C])[C]([C]1)[O];111.1166:[C]([C])[C]([C][C][C])[C][C];125.0957:[C]1[C][C][C][C]([C]1)O[C][C];129.0901:[C]([C][C])[C][C]OC([C])=O;150.1368:[C]([C])[C]([C])[C][C]1[C][C][C][C][C]1;153.1277:[C]([C])[C][C][C]1[C][C][C][C][C]1[O];165.164:[C]([C])[C]([C][C])[C][C]1[C][C][C][C][C]1;167.1448:[C]([C])[C]([C])[C][C]1[C][C][C][C][C]1[O];183.1753:[C]([C])[C]([C][C])[C][C]1[C][C][C][C][C]1[O];197.1882:[C]([C])[C]([C][C][C])[C][C]1[C][C][C][C][C]1[O] 254.2245802 CNP0126482 C16H30O2 55.0546:[C4H8-H]+;69.0704:[C5H10-H]+;71.0847:[C5H10]+H+;81.0696:[C6H10-H]+;83.0857:[C6H10]+H+;85.1017:[C6H12]+H+;87.0444:[C4H6O2]+H+;95.086:[C7H12-H]+;97.0653:[C6H10O-H]+;97.1009:[C7H12]+H+;99.0818:[C6H10O]+H+;109.1012:[C8H15-2H]+;111.0809:[C7H12O-H]+;111.1166:[C8H15]+;125.0957:[C8H13O]+;129.0901:[C7H12O2]+H+;150.1368:[C11H20-2H]+;153.1277:[C10H18O-H]+;165.164:[C12H22-H]+;167.1448:[C11H20O-H]+;183.1753:[C12H22O]+H+;197.1882:[C13H24O]+H+ UHFFFAOYSA MLJPLDNJQXMBNO 480.5409714700752 55.0546_334.4;69.0704_360.5;71.0847_178.1;81.0696_695.0;83.0857_273.6;85.1017_390.9;87.0444_477.8;95.086_781.8;97.0653_286.7;97.1009_564.7;99.0818_173.7;109.1012_338.8;111.0809_477.8;111.1166_234.5;125.0957_308.4;129.0901_282.3;150.1368_247.6;153.1277_434.3;165.164_199.8;167.1448_321.4;183.1753_195.5;197.1882_195.5 22 46 1152 1152_CNP0126482 0.8245587957326576 0.6215929287660605 InChI=1S/C16H30O2/c1-15-13-11-9-7-5-3-2-4-6-8-10-12-14-18-16(15)17/h15H,2-14H2,1H3 796.0;808.0;796.0;696.0;1244.0;808.0;1244.0;796.0;696.0;696.0;708.0;708.0;1256.0;1244.0;808.0;796.0;708.0;1244.0;808.0;796.0;808.0;696.0;1651.0 2 55.0546:[C]([C])[C][C];69.0704:[C]([C])[C][C][C];71.0847:[C]([C])[C][C][C];81.0696:[C]([C])[C][C][C][C];83.0857:[C]([C])[C][C][C][C];85.1017:[C]([C])[C][C][C][C];87.0444:[C]([C])[C]O[C]=O;95.0487:[C]([C])[C][C][C][C]=O;95.086:[C]([C])[C][C][C][C][C];97.0653:[C]([C])[C][C]([C])[C]=O;97.1009:[C]([C])[C][C][C][C][C];99.0818:[C]([C])[C][C]([C])[C]=O;109.1012:[C]([C])[C][C][C][C][C][C];111.0809:[C]([C])[C][C][C]([C])[C]=O;111.1166:[C]([C])[C][C][C][C][C][C];125.0957:[C]([C])[C][C][C][C]([C])[C]=O;129.0901:[C]([C])[C][C][C][C]O[C]=O;150.1368:[C]([C][C])[C][C][C][C][C][C]([C])[C];153.1277:[C]([C])[C][C][C][C][C][C]([C])[C]=O;165.164:[C]([C][C][C][C][C])[C][C][C][C][C][C];167.1448:[C]([C][C])[C][C][C][C][C][C]([C])[C]=O;183.1753:[C]([C][C][C])[C][C][C][C][C][C]([C])[C]=O;197.1882:[C]([C][C][C][C])[C][C][C][C][C][C]([C])[C]=O 254.2245802 CNP0362475 C16H30O2 55.0546:[C4H8-H]+;69.0704:[C5H10-H]+;71.0847:[C5H10]+H+;81.0696:[C6H11-2H]+;83.0857:[C6H12-H]+;85.1017:[C6H12]+H+;87.0444:[C4H6O2]+H+;95.0487:[C6H9O-2H]+;95.086:[C7H13-2H]+;97.0653:[C6H10O-H]+;97.1009:[C7H14-H]+;99.0818:[C6H10O]+H+;109.1012:[C8H15-2H]+;111.0809:[C7H12O-H]+;111.1166:[C8H16-H]+;125.0957:[C8H14O-H]+;129.0901:[C7H12O2]+H+;150.1368:[C11H20-2H]+;153.1277:[C10H18O-H]+;165.164:[C12H23-2H]+;167.1448:[C11H20O-H]+;183.1753:[C12H22O]+H+;197.1882:[C13H24O]+H+ UHFFFAOYSA SFBRIARRAADNRK 471.9987711072099 55.0546_334.4;69.0704_360.5;71.0847_178.1;81.0696_695.0;83.0857_273.6;85.1017_390.9;87.0444_477.8;95.0487_173.7;95.086_781.8;97.0653_286.7;97.1009_564.7;99.0818_173.7;109.1012_338.8;111.0809_477.8;111.1166_234.5;125.0957_308.4;129.0901_282.3;150.1368_247.6;153.1277_434.3;165.164_199.8;167.1448_321.4;183.1753_195.5;197.1882_195.5 23 46 1152 1152_CNP0362475 0.905336474643247 0.6106699218193059 InChI=1S/C16H30O2/c1-15-12-10-8-6-4-2-3-5-7-9-11-13-16(17)18-14-15/h15H,2-14H2,1H3 796.0;808.0;796.0;696.0;1244.0;808.0;1244.0;796.0;696.0;696.0;708.0;708.0;1244.0;808.0;796.0;708.0;1244.0;808.0;796.0;808.0;696.0;1651.0 2 55.0546:[C]([C])[C][C];69.0704:[C]([C])[C][C][C];71.0847:[C]([C])[C][C][C];81.0696:[C]([C])[C][C][C][C];83.0857:[C]([C])[C][C][C][C];85.1017:[C]([C])[C][C][C][C];87.0444:[C]([C])C(=O)O[C];95.086:[C]([C])[C][C][C][C][C];97.0653:[C]([C])[C][C][C][C]=O;97.1009:[C]([C])[C][C][C][C][C];99.0818:[C]([C])[C][C][C][C]=O;109.1012:[C][C][C][C][C][C][C][C];111.0809:[C]([C])[C][C][C][C][C]=O;111.1166:[C]([C])[C][C][C][C][C][C];125.0957:[C]([C])[C][C][C][C][C][C]=O;129.0901:[C]([C])[C][C][C]C(=O)O[C];150.1368:[C]([C][C][C][C])[C][C][C][C][C][C];153.1277:[C]([C][C][C])[C][C][C][C][C][C]=O;165.164:[C]([C][C][C][C][C][C][C])[C][C][C][C];167.1448:[C]([C][C][C][C])[C][C][C][C][C][C]=O;183.1753:[C]([C][C][C][C][C])[C][C][C][C][C][C]=O;197.1882:[C]([C][C][C][C][C][C])[C][C][C][C][C][C]=O 254.2245802 CNP0156024 C16H30O2 55.0546:[C4H8-H]+;69.0704:[C5H10-H]+;71.0847:[C5H10]+H+;81.0696:[C6H11-2H]+;83.0857:[C6H12-H]+;85.1017:[C6H12]+H+;87.0444:[C4H6O2]+H+;95.086:[C7H13-2H]+;97.0653:[C6H10O-H]+;97.1009:[C7H14-H]+;99.0818:[C6H10O]+H+;109.1012:[C8H15-2H]+;111.0809:[C7H12O-H]+;111.1166:[C8H16-H]+;125.0957:[C8H14O-H]+;129.0901:[C7H12O2]+H+;150.1368:[C11H20-2H]+;153.1277:[C10H18O-H]+;165.164:[C12H23-2H]+;167.1448:[C11H20O-H]+;183.1753:[C12H22O]+H+;197.1882:[C13H24O]+H+ UHFFFAOYSA BXUAFPXADZNGNU 463.7045231885627 55.0546_334.4;69.0704_360.5;71.0847_178.1;81.0696_695.0;83.0857_273.6;85.1017_390.9;87.0444_477.8;95.086_781.8;97.0653_286.7;97.1009_564.7;99.0818_173.7;109.1012_338.8;111.0809_477.8;111.1166_234.5;125.0957_308.4;129.0901_282.3;150.1368_247.6;153.1277_434.3;165.164_199.8;167.1448_321.4;183.1753_195.5;197.1882_195.5 22 46 1152 1152_CNP0156024 0.9013114233446169 0.6102236043249009 InChI=1S/C16H30O2/c1-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16(17)18-15/h15H,2-14H2,1H3 796.0;808.0;796.0;696.0;1256.0;808.0;1256.0;796.0;696.0;696.0;708.0;708.0;1256.0;808.0;796.0;708.0;1256.0;808.0;796.0;808.0;696.0;1651.0 2 55.0546:[C]([C])[C][C];69.0704:[C]([C])[C][C][C];71.0847:[C]([C])[C][C][C];81.0696:[C]([C])[C][C][C][C];83.0857:[C]([C])[C][C][C][C];85.1017:[C]([C])[C][C][C][C];87.0444:[C]([C])([C])O[C]=O;95.086:[C]([C])[C][C][C][C][C];97.0653:[C]([C])[C][C][C][C]=O;97.1009:[C]([C])[C][C][C][C][C];99.0818:[C]([C])[C][C][C][C]=O;109.1012:[C]([C])[C][C][C][C][C][C];111.0809:[C]([C])[C][C][C][C][C]=O;111.1166:[C][C][C][C][C][C][C][C];125.0957:[C]([C])[C][C][C][C][C][C]=O;129.0901:[C]([C])[C][C][C]([C])O[C]=O;150.1368:[C]([C][C][C][C][C][C][C][C])[C][C];153.1277:[C]([C][C][C][C][C][C][C][C]=O)[C];165.164:[C]([C][C][C][C][C])[C][C][C][C][C][C];167.1448:[C]([C][C][C][C][C][C][C][C]=O)[C][C];183.1753:[C]([C][C][C][C][C][C][C][C]=O)[C][C][C];197.1882:[C]([C][C][C][C][C][C][C][C]=O)[C][C][C][C] 254.2245802 CNP0420203 C16H30O2 55.0546:[C4H8-H]+;69.0704:[C5H10-H]+;71.0847:[C5H10]+H+;81.0696:[C6H11-2H]+;83.0857:[C6H12-H]+;85.1017:[C6H12]+H+;87.0444:[C4H6O2]+H+;95.086:[C7H13-2H]+;97.0653:[C6H10O-H]+;97.1009:[C7H14-H]+;99.0818:[C6H10O]+H+;109.1012:[C8H15-2H]+;111.0809:[C7H12O-H]+;111.1166:[C8H16-H]+;125.0957:[C8H14O-H]+;129.0901:[C7H12O2]+H+;150.1368:[C11H20-2H]+;153.1277:[C10H18O-H]+;165.164:[C12H23-2H]+;167.1448:[C11H20O-H]+;183.1753:[C12H22O]+H+;197.1882:[C13H24O]+H+ UHFFFAOYSA GILZFLFJYUGJLX 463.36561761365374 55.0546_334.4;69.0704_360.5;71.0847_178.1;81.0696_695.0;83.0857_273.6;85.1017_390.9;87.0444_477.8;95.086_781.8;97.0653_286.7;97.1009_564.7;99.0818_173.7;109.1012_338.8;111.0809_477.8;111.1166_234.5;125.0957_308.4;129.0901_282.3;150.1368_247.6;153.1277_434.3;165.164_199.8;167.1448_321.4;183.1753_195.5;197.1882_195.5 22 46 1152 1152_CNP0420203 0.9011469584844174 0.6033864583428898 InChI=1S/C16H30O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-16(2)17/h3H,1,4-15H2,2H3 348.0;1291.0;348.0;448.0;1160.0;1291.0;1160.0;348.0;448.0;348.0;808.0;972.0;1160.0;1291.0;348.0;808.0;1160.0;1291.0;348.0;1291.0;348.0 2 55.0546:[C](=[C])[C][C];69.0704:[C](=[C])[C][C][C];71.0847:[C](=[C])[C][C][C];81.0696:[C]([C])[C][C][C][C];83.0857:[C](=[C])[C][C][C][C];85.1017:[C](=[C])[C][C][C][C];87.0444:[C]([C])OC([C])=O;95.086:[C]([C])[C][C][C][C][C];97.0653:[C]([C])[C][C]O[C][C];97.1009:[C](=[C])[C][C][C][C][C];99.0818:[C]([C])[C][C][C][C][O];109.1012:[C]([C])[C][C][C][C][C][C];111.0809:[C]([C])[C][C][C]O[C][C];111.1166:[C](=[C])[C][C][C][C][C][C];125.0957:[C]([C])[C][C][C][C]O[C][C];129.0901:[C]([C])[C][C][C]OC([C])=O;153.1277:[C]([C])[C][C][C][C][C][C]O[C][C];165.164:[C]([C])[C][C][C][C][C][C][C][C][C][C];167.1448:[C]([C])[C][C][C][C][C][C][C]O[C][C];183.1753:[C]([C])[C][C][C][C][C][C][C][C][C][C][O];197.1882:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][O] 254.2245802 CNP0110132 C16H30O2 55.0546:[C4H7]+;69.0704:[C5H9]+;71.0847:[C5H9+H]+H+;81.0696:[C6H11-2H]+;83.0857:[C6H11]+;85.1017:[C6H11+H]+H+;87.0444:[C4H7O2]+;95.086:[C7H13-2H]+;97.0653:[C6H11O-2H]+;97.1009:[C7H13]+;99.0818:[C6H12O-H]+;109.1012:[C8H15-2H]+;111.0809:[C7H13O-2H]+;111.1166:[C8H15]+;125.0957:[C8H15O-2H]+;129.0901:[C7H13O2]+;153.1277:[C10H19O-2H]+;165.164:[C12H23-2H]+;167.1448:[C11H21O-2H]+;183.1753:[C12H24O-H]+;197.1882:[C13H25O]+ UHFFFAOYSA DZXBZPMJYIXTTI 458.1739168203451 55.0546_334.4;69.0704_360.5;71.0847_178.1;81.0696_695.0;83.0857_273.6;85.1017_390.9;87.0444_477.8;95.086_781.8;97.0653_286.7;97.1009_564.7;99.0818_173.7;109.1012_338.8;111.0809_477.8;111.1166_234.5;125.0957_308.4;129.0901_282.3;153.1277_434.3;165.164_199.8;167.1448_321.4;183.1753_195.5;197.1882_195.5 21 46 1152 1152_CNP0110132 0.8694515553890342 0.6009071192321879 InChI=1S/C16H30O2/c17-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-18-16/h1-15H2 796.0;808.0;796.0;696.0;1551.0;808.0;1551.0;796.0;696.0;696.0;708.0;708.0;1551.0;808.0;796.0;708.0;1551.0;808.0;796.0;808.0;696.0;1651.0 2 55.0546:[C]([C])[C][C];69.0704:[C]([C])[C][C][C];71.0847:[C]([C])[C][C][C];81.0696:[C]([C])[C][C][C][C];83.0857:[C]([C])[C][C][C][C];85.1017:[C]([C])[C][C][C][C];87.0444:[C]([C])[C]O[C]=O;95.086:[C]([C])[C][C][C][C][C];97.0653:[C]([C])[C][C][C][C]=O;97.1009:[C]([C])[C][C][C][C][C];99.0818:[C]([C])[C][C][C][C]=O;109.1012:[C]([C])[C][C][C][C][C][C];111.0809:[C]([C])[C][C][C][C][C]=O;111.1166:[C]([C])[C][C][C][C][C][C];125.0957:[C]([C])[C][C][C][C][C][C]=O;129.0901:[C]([C])[C][C][C][C]O[C]=O;150.1368:[C]([C][C][C])[C][C][C][C][C][C][C];153.1277:[C]([C][C])[C][C][C][C][C][C][C]=O;165.164:[C]([C][C][C][C])[C][C][C][C][C][C][C];167.1448:[C]([C][C][C])[C][C][C][C][C][C][C]=O;183.1753:[C]([C][C][C][C])[C][C][C][C][C][C][C]=O;197.1882:[C]([C][C][C][C][C])[C][C][C][C][C][C][C]=O 254.2245802 CNP0181076 C16H30O2 55.0546:[C4H8-H]+;69.0704:[C5H10-H]+;71.0847:[C5H10]+H+;81.0696:[C6H10-H]+;83.0857:[C6H12-H]+;85.1017:[C6H12]+H+;87.0444:[C4H6O2]+H+;95.086:[C7H12-H]+;97.0653:[C6H10O-H]+;97.1009:[C7H14-H]+;99.0818:[C6H10O]+H+;109.1012:[C8H14-H]+;111.0809:[C7H12O-H]+;111.1166:[C8H16-H]+;125.0957:[C8H14O-H]+;129.0901:[C7H12O2]+H+;150.1368:[C11H20-2H]+;153.1277:[C10H18O-H]+;165.164:[C12H22-H]+;167.1448:[C11H20O-H]+;183.1753:[C12H22O]+H+;197.1882:[C13H24O]+H+ UHFFFAOYSA LOKPJYNMYCVCRM 456.2912618555718 55.0546_334.4;69.0704_360.5;71.0847_178.1;81.0696_695.0;83.0857_273.6;85.1017_390.9;87.0444_477.8;95.086_781.8;97.0653_286.7;97.1009_564.7;99.0818_173.7;109.1012_338.8;111.0809_477.8;111.1166_234.5;125.0957_308.4;129.0901_282.3;150.1368_247.6;153.1277_434.3;165.164_199.8;167.1448_321.4;183.1753_195.5;197.1882_195.5 22 46 1152 1152_CNP0181076 0.897713899199196 0.5802505146306068 InChI=1S/C14H27N3O/c1-2-3-4-5-6-8-12-11-14(9-7-10-18-14)17-13(15)16-12/h12H,2-11H2,1H3,(H3,15,16,17)/p+1 796.0;958.0;796.0;348.0;958.0;1201.0;796.0;348.0;1449.0;753.0;610.0;1158.0;1201.0;958.0;1001.0;1001.0;1201.0;958.0;753.0;958.0;653.0;1466.0 2 55.0546:[C]([C])[C][C];69.0704:[C]([C])[C][C][C];71.0847:[C]([C])[C][C][C];81.0696:[C]([C])[C][C][C][C];83.0857:[C]([C])[C][C][C][C];85.1017:[C]([C])[C][C][C][C];87.0444:[N+]=[C][N][C]O[C];95.0487:[C]1[C][C]O[C]1[C][C];95.086:[C]([C])[C][C][C][C][C];97.0653:[C]1[C][C]O[C]1[C][C];97.1009:[C]([C])[C][C][C][C][C];99.0818:[C]([C])[C][C][N][C]=[N+];109.1012:[C]([C])[C][C][C][C][C][C];111.0809:[C]1[C][C]O[C]1[C][C][C];111.1166:[C]([C])[C][C][C][C][C][C];125.0957:[C]([C])[C][C][C]1[C][C][C]O1;129.0901:[C]1[C][C]O[C]1[N]C(=[N+])[N];150.1368:[C]([C])[C][C][C][C][C][C]([C])[N][C];153.1277:[C]([C])[C][C][C][C][C]1[C][C][C]O1;167.1448:[C]([C])[C][C][C][C][C][C]1[C][C][C]O1;183.1753:[C]([C])[C][C][C][C][C][C]([C])[N]C(=[N+])[N];197.1882:[C]([C])[C][C][C][C][C][C][C][C]1[C][C][C]O1 254.22268893609 CNP0431768 C14H28N3O+ 55.0546:[C4H8-H]+;69.0704:[C5H10-H]+;71.0847:[C5H11]+;81.0696:[C6H11-2H]+;83.0857:[C6H12-H]+;85.1017:[C6H13]+;87.0444:[C3H5N2O+H]+H+;95.0487:[C6H9O-2H]+;95.086:[C7H13-2H]+;97.0653:[C6H9O]+;97.1009:[C7H13]+;99.0818:[C5H10N2]+H+;109.1012:[C8H15-2H]+;111.0809:[C7H11O]+;111.1166:[C8H16-H]+;125.0957:[C8H13O]+;129.0901:[C5H10N3O]+H+;150.1368:[C10H18N-2H]+;153.1277:[C10H17O]+;167.1448:[C11H19O]+;183.1753:[C10H22N3-H]+;197.1882:[C13H24O]+H+ UHFFFAOYSA MZPVPUPQAKPPHF 440.6059290018848 55.0546_334.4;69.0704_360.5;71.0847_178.1;81.0696_695.0;83.0857_273.6;85.1017_390.9;87.0444_477.8;95.0487_173.7;95.086_781.8;97.0653_286.7;97.1009_564.7;99.0818_173.7;109.1012_338.8;111.0809_477.8;111.1166_234.5;125.0957_308.4;129.0901_282.3;150.1368_247.6;153.1277_434.3;167.1448_321.4;183.1753_195.5;197.1882_195.5 22 46 1152 1152_CNP0431768 0.5124646218440608 0.5788893868360349 InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-12-15-13-10-11-14-16(17)18-15/h15H,2-14H2,1H3 796.0;1068.0;796.0;348.0;1256.0;1068.0;1256.0;796.0;348.0;708.0;808.0;808.0;1268.0;1256.0;1068.0;796.0;1056.0;1256.0;1068.0;796.0;1068.0;448.0 2 55.0546:[C]([C][C])[C];69.0704:[C]([C])[C][C][C];71.0847:[C]([C])[C][C][C];81.0696:[C]([C])[C][C][C][C];83.0857:[C]([C])[C][C][C][C];85.1017:[C]([C])[C][C][C][C];87.0444:[C]([C])[C]C(=O)[O];95.0487:[C]([C][C][C])[C][C]=O;95.086:[C]([C])[C][C][C][C][C];97.0653:[C]([C][C][C])[C][C]=O;97.1009:[C]([C])[C][C][C][C][C];99.0818:[C]([C])[C][C][C][C][O];109.1012:[C]([C])[C][C][C][C][C][C];111.0809:[C]([C][C][C][C])[C][C]=O;111.1166:[C]([C])[C][C][C][C][C][C];125.0957:[C]([C][C][C][C][C])[C][C]=O;129.0901:[C]1[C][C][C]([C])OC([C]1)=O;153.1277:[C]([C])[C][C][C][C][C][C][C][C]=O;165.164:[C]([C])[C][C][C][C][C][C][C][C][C][C];167.1448:[C]([C])[C][C][C][C][C][C][C][C][C]=O;183.1753:[C]([C])[C][C][C][C][C][C][C][C][C]([C])[O];197.1882:[C]([C])[C][C][C][C][C][C][C][C][C]([C][C])[O] 254.2245802 CNP0138261 C16H30O2 55.0546:[C4H8-H]+;69.0704:[C5H10-H]+;71.0847:[C5H11]+;81.0696:[C6H11-2H]+;83.0857:[C6H12-H]+;85.1017:[C6H13]+;87.0444:[C4H6O2]+H+;95.0487:[C6H9O-2H]+;95.086:[C7H13-2H]+;97.0653:[C6H9O]+;97.1009:[C7H14-H]+;99.0818:[C6H11O]+;109.1012:[C8H15-2H]+;111.0809:[C7H11O]+;111.1166:[C8H16-H]+;125.0957:[C8H13O]+;129.0901:[C7H11O2+H]+H+;153.1277:[C10H17O]+;165.164:[C12H23-2H]+;167.1448:[C11H19O]+;183.1753:[C12H24O-H]+;197.1882:[C13H26O-H]+ UHFFFAOYSA JDBCCUBGERLOBZ 439.5723737334342 55.0546_334.4;69.0704_360.5;71.0847_178.1;81.0696_695.0;83.0857_273.6;85.1017_390.9;87.0444_477.8;95.0487_173.7;95.086_781.8;97.0653_286.7;97.1009_564.7;99.0818_173.7;109.1012_338.8;111.0809_477.8;111.1166_234.5;125.0957_308.4;129.0901_282.3;153.1277_434.3;165.164_199.8;167.1448_321.4;183.1753_195.5;197.1882_195.5 22 46 1152 1152_CNP0138261 0.8482204786412965 0.5788893868360349 InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-12-15-13-11-14-16(17)18-15/h15H,2-14H2,1H3 796.0;1068.0;796.0;348.0;1256.0;1068.0;1256.0;796.0;348.0;708.0;808.0;808.0;1268.0;1256.0;1068.0;796.0;1056.0;1256.0;1068.0;796.0;1068.0;448.0 2 55.0546:[C]([C])[C][C];69.0704:[C]([C])[C][C][C];71.0847:[C]([C])[C][C][C];81.0696:[C]([C])[C][C][C][C];83.0857:[C]([C])[C][C][C][C];85.1017:[C]([C])[C][C][C][C];87.0444:[C][C][C]C(=O)[O];95.0487:[C]([C][C][C]=O)[C][C];95.086:[C]([C])[C][C][C][C][C];97.0653:[C]([C][C][C]=O)[C][C];97.1009:[C]([C])[C][C][C][C][C];99.0818:[C]([C])[C][C][C][C][O];109.1012:[C]([C])[C][C][C][C][C][C];111.0809:[C]([C])[C][C][C][C][C]=O;111.1166:[C]([C])[C][C][C][C][C][C];125.0957:[C]([C])[C][C][C][C][C][C]=O;129.0901:[C]([C])[C]1[C][C][C]C(=O)O1;153.1277:[C]([C])[C][C][C][C][C][C][C][C]=O;165.164:[C]([C])[C][C][C][C][C][C][C][C][C][C];167.1448:[C]([C])[C][C][C][C][C][C][C][C][C]=O;183.1753:[C]([C])[C][C][C][C][C][C][C][C][C][C][O];197.1882:[C]([C])[C][C][C][C][C][C][C][C][C][C]([C])[O] 254.2245802 CNP0270112 C16H30O2 55.0546:[C4H8-H]+;69.0704:[C5H10-H]+;71.0847:[C5H11]+;81.0696:[C6H11-2H]+;83.0857:[C6H12-H]+;85.1017:[C6H13]+;87.0444:[C4H6O2]+H+;95.0487:[C6H9O-2H]+;95.086:[C7H13-2H]+;97.0653:[C6H9O]+;97.1009:[C7H14-H]+;99.0818:[C6H11O]+;109.1012:[C8H15-2H]+;111.0809:[C7H11O]+;111.1166:[C8H16-H]+;125.0957:[C8H13O]+;129.0901:[C7H11O2+H]+H+;153.1277:[C10H17O]+;165.164:[C12H23-2H]+;167.1448:[C11H19O]+;183.1753:[C12H24O-H]+;197.1882:[C13H26O-H]+ UHFFFAOYSA ZMJKQSSFLIFELJ 439.5723737334342 55.0546_334.4;69.0704_360.5;71.0847_178.1;81.0696_695.0;83.0857_273.6;85.1017_390.9;87.0444_477.8;95.0487_173.7;95.086_781.8;97.0653_286.7;97.1009_564.7;99.0818_173.7;109.1012_338.8;111.0809_477.8;111.1166_234.5;125.0957_308.4;129.0901_282.3;153.1277_434.3;165.164_199.8;167.1448_321.4;183.1753_195.5;197.1882_195.5 22 46 1152 1152_CNP0270112 0.8339905026687447 0.5784955654792656 InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-15-13-14-16(17)18-15/h15H,2-14H2,1H3 796.0;1068.0;796.0;348.0;1256.0;1068.0;1256.0;796.0;348.0;448.0;1056.0;808.0;1268.0;1256.0;1068.0;796.0;1056.0;1256.0;1068.0;796.0;1068.0;448.0 2 55.0546:[C]([C])[C][C];69.0704:[C]([C])[C][C][C];71.0847:[C]([C])[C][C][C];81.0696:[C]([C])[C][C][C][C];83.0857:[C]([C])[C][C][C][C];85.1017:[C]([C])[C][C][C][C];87.0444:[C]1[C][C]OC1=O;95.0487:[C]([C])[C][C][C][C]=O;95.086:[C]([C])[C][C][C][C][C];97.0653:[C]([C])[C][C][C][C]=O;97.1009:[C]([C])[C][C][C][C][C];99.0818:[C]([C])[C][C][C][C][O];109.1012:[C]([C])[C][C][C][C][C][C];111.0809:[C]([C])[C][C][C][C][C]=O;111.1166:[C]([C])[C][C][C][C][C][C];125.0957:[C]([C])[C][C][C][C][C][C]=O;129.0901:[C]([C])[C][C]1[C][C]C(=O)O1;153.1277:[C]([C])[C][C][C][C][C][C][C][C]=O;165.164:[C]([C])[C][C][C][C][C][C][C][C][C][C];167.1448:[C]([C])[C][C][C][C][C][C][C][C][C]=O;183.1753:[C]([C])[C][C][C][C][C][C][C][C][C][C][O];197.1882:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][O] 254.2245802 CNP0109738 C16H30O2 55.0546:[C4H8-H]+;69.0704:[C5H10-H]+;71.0847:[C5H11]+;81.0696:[C6H11-2H]+;83.0857:[C6H12-H]+;85.1017:[C6H13]+;87.0444:[C4H5O2+H]+H+;95.0487:[C6H9O-2H]+;95.086:[C7H13-2H]+;97.0653:[C6H9O]+;97.1009:[C7H14-H]+;99.0818:[C6H11O]+;109.1012:[C8H15-2H]+;111.0809:[C7H11O]+;111.1166:[C8H16-H]+;125.0957:[C8H13O]+;129.0901:[C7H11O2+H]+H+;153.1277:[C10H17O]+;165.164:[C12H23-2H]+;167.1448:[C11H19O]+;183.1753:[C12H23O]+;197.1882:[C13H26O-H]+ UHFFFAOYSA SRIFJCOBFTWCTM 439.2733304402618 55.0546_334.4;69.0704_360.5;71.0847_178.1;81.0696_695.0;83.0857_273.6;85.1017_390.9;87.0444_477.8;95.0487_173.7;95.086_781.8;97.0653_286.7;97.1009_564.7;99.0818_173.7;109.1012_338.8;111.0809_477.8;111.1166_234.5;125.0957_308.4;129.0901_282.3;153.1277_434.3;165.164_199.8;167.1448_321.4;183.1753_195.5;197.1882_195.5 22 46 1152 1152_CNP0109738 0.8504818173673757 0.5783013400843056 InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-12-15-13-11-14-18-16(15)17/h15H,2-14H2,1H3 796.0;1056.0;796.0;348.0;1244.0;1056.0;1244.0;796.0;348.0;696.0;1056.0;708.0;1256.0;1244.0;1056.0;796.0;1056.0;1244.0;1056.0;796.0;1056.0;448.0 2 55.0546:[C]([C])[C][C];69.0704:[C]([C])[C][C][C];71.0847:[C]([C])[C][C][C];81.0696:[C]([C])[C][C][C][C];83.0857:[C]([C])[C][C][C][C];85.1017:[C]([C])[C][C][C][C];87.0444:[C][C][C]O[C]=O;95.0487:[C]([C])[C][C][C][C]=O;95.086:[C]([C])[C][C][C][C][C];97.0653:[C]([C])[C][C][C][C]=O;97.1009:[C]([C])[C][C][C][C][C];99.0818:[C]([C])[C][C][C][C][O];109.1012:[C]([C])[C][C][C][C][C][C];111.0809:[C]([C])[C][C][C][C][C]=O;111.1166:[C]([C])[C][C][C][C][C][C];125.0957:[C]([C])[C][C][C][C][C][C]=O;129.0901:[C]([C])[C]1[C][C][C]OC1=O;153.1277:[C]([C])[C][C][C][C][C][C][C][C]=O;165.164:[C]([C])[C][C][C][C][C][C][C][C][C][C];167.1448:[C]([C])[C][C][C][C][C][C][C][C][C]=O;183.1753:[C]([C])[C][C][C][C][C][C][C][C][C][C][O];197.1882:[C]([C])[C][C][C][C][C][C][C][C][C][C][C]=O 254.2245802 CNP0177107 C16H30O2 55.0546:[C4H8-H]+;69.0704:[C5H10-H]+;71.0847:[C5H11]+;81.0696:[C6H11-2H]+;83.0857:[C6H12-H]+;85.1017:[C6H13]+;87.0444:[C4H6O2]+H+;95.0487:[C6H9O-2H]+;95.086:[C7H13-2H]+;97.0653:[C6H9O]+;97.1009:[C7H14-H]+;99.0818:[C6H11O]+;109.1012:[C8H15-2H]+;111.0809:[C7H11O]+;111.1166:[C8H16-H]+;125.0957:[C8H13O]+;129.0901:[C7H11O2+H]+H+;153.1277:[C10H17O]+;165.164:[C12H23-2H]+;167.1448:[C11H19O]+;183.1753:[C12H23O]+;197.1882:[C13H24O]+H+ UHFFFAOYSA KLYJLZWBEPGCLK 439.1258478298645 55.0546_334.4;69.0704_360.5;71.0847_178.1;81.0696_695.0;83.0857_273.6;85.1017_390.9;87.0444_477.8;95.0487_173.7;95.086_781.8;97.0653_286.7;97.1009_564.7;99.0818_173.7;109.1012_338.8;111.0809_477.8;111.1166_234.5;125.0957_308.4;129.0901_282.3;153.1277_434.3;165.164_199.8;167.1448_321.4;183.1753_195.5;197.1882_195.5 22 46 1152 1152_CNP0177107 0.8337542429822623 0.5696689332837216 InChI=1S/C16H30O2/c1-10(2)7-11(3)8-12(4)9-13(5)15-14(6)16(17)18-15/h10-15H,7-9H2,1-6H3 796.0;1068.0;796.0;696.0;1256.0;1256.0;1256.0;796.0;348.0;448.0;1056.0;808.0;1268.0;1256.0;1068.0;796.0;1056.0;1256.0;1068.0;796.0;1256.0;448.0 2 55.0546:[C]([C])([C])[C];69.0704:[C]([C])[C][C][C];71.0847:[C]([C])[C][C][C];81.0696:[C]([C])[C][C]([C])[C];83.0857:[C]([C])[C][C]([C])[C];85.1017:[C]([C])([C])[C][C][C];87.0444:[C]1([C])[C]OC1=O;95.0487:[C]([C])[C][C]([C])[C]=O;95.086:[C]([C])([C])[C][C]([C])[C];97.0653:[C]([C])[C][C]([C])[C]=O;97.1009:[C]([C])([C])[C][C]([C])[C];99.0818:[C]([C])[C][C]([C])[C][O];109.1012:[C]([C])[C][C]([C])[C][C][C];111.0809:[C]([C])([C])[C][C]([C])[C]=O;111.1166:[C]([C])[C][C]([C])[C][C][C];125.0957:[C]([C])[C][C]([C])[C]([C][C])[O];129.0901:[C]([C])([C])[C]1[C]([C])C(=O)O1;153.1277:[C]([C])([C])[C][C]([C])[C][C]([C])[C]=O;165.164:[C]([C])[C][C]([C])[C][C]([C])[C][C]([C])[C];167.1448:[C]([C])[C][C]([C])[C][C]([C])[C]([C][C])[O];183.1753:[C]([C])[C][C]([C])[C][C]([C])[C][C]([C])[C][O];197.1882:[C]([C])([C])[C][C]([C])[C][C]([C])[C][C]([C])[C][O] 254.2245802 CNP0292558 C16H30O2 55.0546:[C4H8-H]+;69.0704:[C5H10-H]+;71.0847:[C5H10]+H+;81.0696:[C6H11-2H]+;83.0857:[C6H12-H]+;85.1017:[C6H13]+;87.0444:[C4H5O2+H]+H+;95.0487:[C6H9O-2H]+;95.086:[C7H13-2H]+;97.0653:[C6H9O]+;97.1009:[C7H14-H]+;99.0818:[C6H11O]+;109.1012:[C8H15-2H]+;111.0809:[C7H11O]+;111.1166:[C8H16-H]+;125.0957:[C8H15O-2H]+;129.0901:[C7H11O2+H]+H+;153.1277:[C10H17O]+;165.164:[C12H23-2H]+;167.1448:[C11H21O-2H]+;183.1753:[C12H23O]+;197.1882:[C13H26O-H]+ UHFFFAOYSA CFHHQGFWTMEJQN 432.5709383175225 55.0546_334.4;69.0704_360.5;71.0847_178.1;81.0696_695.0;83.0857_273.6;85.1017_390.9;87.0444_477.8;95.0487_173.7;95.086_781.8;97.0653_286.7;97.1009_564.7;99.0818_173.7;109.1012_338.8;111.0809_477.8;111.1166_234.5;125.0957_308.4;129.0901_282.3;153.1277_434.3;165.164_199.8;167.1448_321.4;183.1753_195.5;197.1882_195.5 22 46 1152 1152_CNP0292558 0.8472469696321309 0.5633281593408546 InChI=1S/C16H30O2/c1-3-5-7-8-9-10-11-13-15-18-16(17)14-12-6-4-2/h3H,1,4-15H2,2H3 348.0;1291.0;348.0;348.0;1091.0;1160.0;348.0;448.0;696.0;1091.0;1091.0;1160.0;1303.0;348.0;360.0;1160.0;1291.0;348.0;1291.0;348.0 2 55.0546:[C](=[C])[C][C];69.0704:[C](=[C])[C][C][C];71.0847:[C]([C])[C][C][C];81.0696:[C]([C])[C][C][C][C];83.0857:[C](=[C])[C][C][C][C];85.1017:[C](=[C])[C][C][C][C];87.0444:[C]([C])[C]O[C]=O;95.086:[C]([C])[C][C][C][C][C];97.0653:[C]([C])[C][C][C][C][O];97.1009:[C](=[C])[C][C][C][C][C];99.0818:[C]([C])[C][C][C][C]=O;109.1012:[C]([C])[C][C][C][C][C][C];111.0809:[C]([C])[C][C][C][C]O[C];111.1166:[C](=[C])[C][C][C][C][C][C];125.0957:[C]([C])[C][C][C][C]O[C][C];129.0901:[C]([C])[C][C][C]C(=O)O[C];153.1277:[C]([C])[C][C][C][C]O[C][C][C][C];167.1448:[C](=[C])[C][C][C][C][C][C][C][C]O[C];183.1753:[C]([C])[C][C][C][C]O[C][C][C][C][C][C];197.1882:[C]([C])[C][C][C][C]O[C][C][C][C][C][C][C] 254.2245802 CNP0076839 C16H30O2 55.0546:[C4H7]+;69.0704:[C5H9]+;71.0847:[C5H11]+;81.0696:[C6H11-2H]+;83.0857:[C6H11]+;85.1017:[C6H11+H]+H+;87.0444:[C4H6O2]+H+;95.086:[C7H13-2H]+;97.0653:[C6H11O-2H]+;97.1009:[C7H13]+;99.0818:[C6H11O]+;109.1012:[C8H15-2H]+;111.0809:[C7H13O-2H]+;111.1166:[C8H15]+;125.0957:[C8H15O-2H]+;129.0901:[C7H13O2]+;153.1277:[C10H19O-2H]+;167.1448:[C11H19O]+;183.1753:[C12H23O]+;197.1882:[C13H25O]+ UHFFFAOYSA DIXHGNMBGFNHPV 427.75615138800737 55.0546_334.4;69.0704_360.5;71.0847_178.1;81.0696_695.0;83.0857_273.6;85.1017_390.9;87.0444_477.8;95.086_781.8;97.0653_286.7;97.1009_564.7;99.0818_173.7;109.1012_338.8;111.0809_477.8;111.1166_234.5;125.0957_308.4;129.0901_282.3;153.1277_434.3;167.1448_321.4;183.1753_195.5;197.1882_195.5 20 46 1152 1152_CNP0076839 0.9005781321767383 0.5605630669368652 InChI=1S/C16H30O2/c1-5-6-7-11-16(17)18-13-12-15(4)10-8-9-14(2)3/h9,15H,5-8,10-13H2,1-4H3 348.0;1291.0;348.0;348.0;1091.0;1160.0;348.0;448.0;696.0;1091.0;1191.0;796.0;1303.0;696.0;360.0;796.0;1172.0;348.0;1291.0;348.0 2 55.0546:C([C])([C])=[C];69.0704:[C]([C])=C([C])[C];71.0847:[C]([C])[C][C][C];81.0696:[C][C][C][C]([C])[C];83.0857:[C]([C][C])=C([C])[C];85.1017:[C]([C][C])=C([C])[C];87.0444:[C]([C])C(=O)O[C];95.086:[C]([C][C][C][C])=[C][C];97.0653:[C]([C])[C][C][C][C][O];97.1009:[C]([C][C][C][C])=[C][C];99.0818:[C]([C])[C][C][C][C]=O;109.1012:[C]([C][C][C]([C])[C])=[C][C];111.0809:[C][C][C][C]([C])[C][C][O];111.1166:[C]([C][C][C][C])=C([C])[C];125.0957:[C]([C])[C][C][C][C]O[C][C];129.0901:[C]([C])[C][C][C]C(=O)O[C];153.1277:[C]([C])[C][C][C][C]O[C][C][C][C];167.1448:[C]([C][C][C]([C])[C][C]O[C])=C([C])[C];183.1753:[C]([C])[C][C][C][C]O[C][C][C]([C])[C][C];197.1882:[C]([C][C][C]([C])[C][C]O[C][C][C])=C([C])[C] 254.2245802 CNP0002669 C16H30O2 55.0546:[C4H7]+;69.0704:[C5H9]+;71.0847:[C5H11]+;81.0696:[C6H11-2H]+;83.0857:[C6H11]+;85.1017:[C6H11+H]+H+;87.0444:[C4H6O2]+H+;95.086:[C7H12-H]+;97.0653:[C6H11O-2H]+;97.1009:[C7H12]+H+;99.0818:[C6H11O]+;109.1012:[C8H14-H]+;111.0809:[C7H13O-2H]+;111.1166:[C8H15]+;125.0957:[C8H15O-2H]+;129.0901:[C7H13O2]+;153.1277:[C10H19O-2H]+;167.1448:[C11H19O]+;183.1753:[C12H23O]+;197.1882:[C13H23O+H]+H+ UHFFFAOYSA KNYRCCKTQMBSFP 425.6565132546205 55.0546_334.4;69.0704_360.5;71.0847_178.1;81.0696_695.0;83.0857_273.6;85.1017_390.9;87.0444_477.8;95.086_781.8;97.0653_286.7;97.1009_564.7;99.0818_173.7;109.1012_338.8;111.0809_477.8;111.1166_234.5;125.0957_308.4;129.0901_282.3;153.1277_434.3;167.1448_321.4;183.1753_195.5;197.1882_195.5 20 46 1152 1152_CNP0002669 0.8201676018366219 0.5194521649425483 InChI=1S/C16H30O2/c1-15(17,13-9-5-3-6-10-13)16(2,18)14-11-7-4-8-12-14/h13-14,17-18H,3-12H2,1-2H3 796.0;708.0;796.0;696.0;1056.0;348.0;448.0;796.0;1256.0;1256.0;720.0;1244.0;1044.0;908.0;708.0;796.0;808.0;1044.0 2 55.0546:[C][C][C][C];69.0704:[C]([C][C][C])[C];71.0847:[C]([C][C][C])[C];83.0857:[C]1[C][C][C][C][C]1;85.1017:[C]1[C][C][C][C][C]1;87.0444:[C]([C])([C]([C])[O])[O];97.0653:[C]([C])[C]([C])[C]([C])[O];99.0818:[C]([C])[C]([C])[C]([C])[O];107.0859:[C]1[C][C][C][C]([C]1)[C][C];109.1012:[C]1[C][C][C][C]([C]1)[C][C];111.0809:[C]1[C][C][C][C]([C]1)[C][O];111.1166:[C]1[C][C][C][C]([C]1)[C][C];129.0901:[C]([C])[C]C([C])([C]([C])[O])[O];153.1277:[C]1[C][C][C][C]([C]1)C([C])([C][C])[O];167.1448:[C]1[C][C][C][C]([C]1)C([C])([C]([C])[C])[O];183.1753:[C]1[C][C][C][C]([C]1)C([C])([C]([C])[C][C])[O];197.1882:[C]1[C][C][C][C]([C]1)C([C])([C]([C])[C][C][C])[O];219.209:[C]1[C][C][C][C]([C]1)[C]([C])[C]([C])[C]2[C][C][C][C][C]2 254.2245802 CNP0062713 C16H30O2 55.0546:[C4H8-H]+;69.0704:[C5H10-H]+;71.0847:[C5H10]+H+;83.0857:[C6H11]+;85.1017:[C6H11+H]+H+;87.0444:[C4H8O2-H]+;97.0653:[C6H11O-2H]+;99.0818:[C6H11O]+;107.0859:[C8H13-2H]+;109.1012:[C8H13]+;111.0809:[C7H12O-H]+;111.1166:[C8H13+H]+H+;129.0901:[C7H13O2]+;153.1277:[C10H17O]+;167.1448:[C11H18O]+H+;183.1753:[C12H20O+2H]+H+;197.1882:[C13H22O+2H]+H+;219.209:[C16H26]+H+ UHFFFAOYSA NVGONKHUJZLNDX 394.43946698135215 55.0546_334.4;69.0704_360.5;71.0847_178.1;83.0857_273.6;85.1017_390.9;87.0444_477.8;97.0653_286.7;99.0818_173.7;107.0859_477.8;109.1012_338.8;111.0809_477.8;111.1166_234.5;129.0901_282.3;153.1277_434.3;167.1448_321.4;183.1753_195.5;197.1882_195.5;219.209_191.1 18 46 1152 1152_CNP0062713 0.5918049511178318 0.4861197987746007 InChI=1S/C14H27N3O/c1-3-6-15-14(18)16-9-13-8-12-5-7-17(13)10-11(12)4-2/h11-13H,3-10H2,1-2H3,(H2,15,16,18)/p+1 753.0;653.0;1044.0;1144.0;305.0;1549.0;1001.0;1101.0;653.0;1213.0;1256.0;1506.0;808.0;1001.0;708.0;958.0;958.0;1001.0 2 55.0546:[C]([C])[C][C];69.0704:[C]([C])[C][C][C];71.0847:[C]([C])[C][C][C];81.0696:[C]([C])[C]([C])[C][C];83.0857:[C]([C])[C]([C])[C][C];85.1017:[C]([C])[C]([C])[C][C];87.0444:[C]([C])[N+]=C([N])[O];95.086:[C]([C])[C]([C])[C][C][C];97.0653:[C]([C])[C][N+]=[C][N][C];97.1009:[C]([C])[C]([C])[C]([C])[C];99.0818:[C]([C])[C][N+]=[C][N][C];111.0809:[C]1[C][C][C][C]([C][N])[N]1;111.1166:[C]([C])[C]([C])[C]([C][C])[C];125.0957:[C]1[C][C][C][C]([C][N])N1[C];153.1277:[C]1[C][C]2[C][C]([C][N])N1[C][C]2[C];167.1448:[C]([C])[C]1[C]N2[C][C][C]1[C][C]2[C][N];183.1753:[C]([C])[C][N+]=[C][N][C][C]1[C][C][C][C][N]1;197.1882:[C]([C])[C][N+]=[C][N][C][C]1[C][C][C][C]N1[C] 254.22268893609 CNP0359527 C14H28N3O+ 55.0546:[C4H8-H]+;69.0704:[C5H9]+;71.0847:[C5H9+H]+H+;81.0696:[C6H11-2H]+;83.0857:[C6H11]+;85.1017:[C6H11+H]+H+;87.0444:[C3H7N2O]+;95.086:[C7H13-2H]+;97.0653:[C5H10N2-H]+;97.1009:[C7H13]+;99.0818:[C5H10N2]+H+;111.0809:[C6H11N2]+;111.1166:[C8H15]+;125.0957:[C7H13N2]+;153.1277:[C9H16N2]+H+;167.1448:[C10H19N2]+;183.1753:[C10H18N3+2H]+H+;197.1882:[C11H20N3+2H]+H+ UHFFFAOYSA QHKAUDPDEZEYSK 369.1289540374575 55.0546_334.4;69.0704_360.5;71.0847_178.1;81.0696_695.0;83.0857_273.6;85.1017_390.9;87.0444_477.8;95.086_781.8;97.0653_286.7;97.1009_564.7;99.0818_173.7;111.0809_477.8;111.1166_234.5;125.0957_308.4;153.1277_434.3;167.1448_321.4;183.1753_195.5;197.1882_195.5 18 46 1152 1152_CNP0359527 0.4662678035580903 0.4698028778655419 InChI=1S/C16H30O2/c1-4-5-6-7-8-9-10-11-12-13-14-18-16(17)15(2)3/h2,4-14H2,1,3H3 796.0;1091.0;796.0;348.0;1091.0;796.0;348.0;460.0;1191.0;1091.0;1291.0;1091.0;796.0;808.0;1091.0;796.0;1091.0;448.0 2 55.0546:[C]([C])[C][C];69.0704:[C]([C])[C][C][C];71.0847:[C]([C])[C][C][C];83.0857:[C]([C])[C][C][C][C];85.1017:[C]([C])[C][C][C][C];87.0444:C(=[C])([C])C(=O)[O];95.0487:[C]([C])O[C]C(=[C])[C];97.0653:[C]([C])O[C]C(=[C])[C];97.1009:[C]([C])[C][C][C][C][C];99.0818:[C]([C])[C][C][C][C][O];111.0809:[C]([C])[C]O[C]C(=[C])[C];111.1166:[C]([C])[C][C][C][C][C][C];125.0957:[C]([C])[C][C]O[C]C(=[C])[C];129.0901:[C]([C])[C]OC(C(=[C])[C])=O;153.1277:[C]([C])[C][C][C][C]O[C]C(=[C])[C];167.1448:[C]([C])[C][C][C][C][C]O[C]C(=[C])[C];183.1753:[C]([C])[C][C][C][C][C][C]O[C]C(=[C])[C];197.1882:[C]([C])[C][C][C][C][C][C][C][C][C][C]O[C] 254.2245802 CNP0079997 C16H30O2 55.0546:[C4H8-H]+;69.0704:[C5H10-H]+;71.0847:[C5H11]+;83.0857:[C6H12-H]+;85.1017:[C6H13]+;87.0444:[C4H5O2+H]+H+;95.0487:[C6H9O-2H]+;97.0653:[C6H9O]+;97.1009:[C7H14-H]+;99.0818:[C6H12O-H]+;111.0809:[C7H11O]+;111.1166:[C8H16-H]+;125.0957:[C8H13O]+;129.0901:[C7H11O2+H]+H+;153.1277:[C10H17O]+;167.1448:[C11H19O]+;183.1753:[C12H21O+H]+H+;197.1882:[C13H25O]+ UHFFFAOYSA GMSCBRSQMRDRCD 356.73890540447525 55.0546_334.4;69.0704_360.5;71.0847_178.1;83.0857_273.6;85.1017_390.9;87.0444_477.8;95.0487_173.7;97.0653_286.7;97.1009_564.7;99.0818_173.7;111.0809_477.8;111.1166_234.5;125.0957_308.4;129.0901_282.3;153.1277_434.3;167.1448_321.4;183.1753_195.5;197.1882_195.5 18 46 1152 1152_CNP0079997 0.7052379916518914 0.4573947798873778 InChI=1S/C16H30O2/c1-5-9-11-14(7-3)13-18-16(17)15(8-4)12-10-6-2/h12,14H,5-11,13H2,1-4H3 696.0;696.0;696.0;796.0;696.0;696.0;1072.0;1191.0;808.0;1191.0;708.0;348.0;808.0;1303.0;1103.0;708.0;1203.0;360.0;696.0 2 55.0546:[C]([C])[C]=[C];69.0704:[C]([C])[C]=[C][C];71.0847:[C]([C])[C][C][C];81.0696:[C]([C])[C]=[C][C][C];83.0857:[C]([C])[C]=[C][C][C];85.1017:[C]([C])[C][C][C][C];87.0444:[C]([C])[C]C(=O)[O];95.0487:[C]([C])C(=[C][C])[C]=O;97.0653:[C]([C])C(=[C][C])[C]=O;97.1009:[C]([C])[C][C]=[C][C][C];99.0818:[C]([C])[C]([C][C])[C][O];107.0859:[C]([C])[C][C]=C([C][C])[C];109.1012:[C]([C])[C][C]=C([C][C])[C];111.0809:[C]([C])C(=[C][C][C])[C]=O;111.1166:[C]([C])[C][C]=C([C][C])[C];125.0957:[C]([C])[C][C]=C([C][C])[C]=O;129.0901:[C]([C])[C]([C][C])[C]O[C]=O;183.1753:[C]([C])[C][C]=C([C][C])[C]O[C][C][C][C];197.1882:[C]([C])[C][C]=C([C][C])[C]O[C][C]([C][C])[C] 254.2245802 CNP0288341 C16H30O2 55.0546:[C4H6]+H+;69.0704:[C5H8]+H+;71.0847:[C5H10]+H+;81.0696:[C6H10-H]+;83.0857:[C6H10]+H+;85.1017:[C6H12]+H+;87.0444:[C4H5O2+H]+H+;95.0487:[C6H8O-H]+;97.0653:[C6H8O]+H+;97.1009:[C7H13]+;99.0818:[C6H12O-H]+;107.0859:[C8H13-2H]+;109.1012:[C8H13]+;111.0809:[C7H10O]+H+;111.1166:[C8H13+H]+H+;125.0957:[C8H13O]+;129.0901:[C7H12O2]+H+;183.1753:[C12H21O+H]+H+;197.1882:[C13H23O+H]+H+ UHFFFAOYSA QSJFUJOBLOPMJZ 347.31697229288505 55.0546_334.4;69.0704_360.5;71.0847_178.1;81.0696_695.0;83.0857_273.6;85.1017_390.9;87.0444_477.8;95.0487_173.7;97.0653_286.7;97.1009_564.7;99.0818_173.7;107.0859_477.8;109.1012_338.8;111.0809_477.8;111.1166_234.5;125.0957_308.4;129.0901_282.3;183.1753_195.5;197.1882_195.5 19 46 1152 1152_CNP0288341 0.5978238513255161 1.0 InChI=1S/C12H12O3/c1-3-4-5-6-7-8-11(13)9-10-12(14)15-2/h1,6,8,11,13H,9-10H2,2H3 348.0;1172.0;696.0;1455.0;348.0;808.0;712.0;708.0;896.0;1385.0 2 83.0482:C(=[C])=[C][C]([C])[O];87.0447:[C]([C])C(=O)O[C];109.0654:C(#[C])[C]=C=[C][C]([C])[O];111.0806:[C]([C])=C=[C][C]([C][C])[O];115.0743:[C]([C][C][C])C(=O)O[C];116.0769:[C]([C][C]([C])[O])[C]O[C];125.0605:C(=[C])=[C][C]([C][C][C]=O)[O];129.0537:[C]([C][C]([C])[O])C(=O)O[C];137.0603:C(=[C])=[C][C][C][C]C(=O)O[C];146.0612:C(#[C])C#C[C]=C=[C][C]([C][C])[O] 204.078644244 CNP0251700 C12H12O3 83.0482:[C5H6O]+H+;87.0447:[C4H7O2]+;109.0654:[C7H6O+2H]+H+;111.0806:[C7H8O+2H]+H+;115.0743:[C6H8O2+2H]+H+;116.0769:[C6H10O2+H]+H+;125.0605:[C7H7O2+H]+H+;129.0537:[C6H10O3-H]+;137.0603:[C8H9O2]+;146.0612:[C10H9O]+H+ UHFFFAOYSA JTZDCGBXBVCDGU 131.14328496488557 83.0482_67.0;87.0447_48.8;109.0654_55.6;111.0806_59.0;115.0743_70.4;116.0769_62.4;125.0605_51.1;129.0537_158.9;137.0603_47.7;146.0612_45.4 10 47 1029 1029_CNP0251700 0.9988417678841086 0.917977561804463 InChI=1S/C12H12O3/c1-8(13)12(2)7-9-5-3-4-6-10(9)11(14)15-12/h3-6H,7H2,1-2H3 1056.0;1639.0;808.0;1672.0;708.0;696.0;1772.0;696.0;1672.0;1932.0;2132.0 2 83.0482:C([C])([C]([C])[C])=O;87.0447:C([C])([C]([C])[O])=O;91.0538:[c]1[c][c]c([C])[c][c]1;109.0654:C([C])([C]([C])[C][c][c])=O;111.0806:C([C])([C]([C])[C][c][c])=O;115.0743:[C]([C])C([C])([C])O[C]=O;125.0605:c1([c])[C][C]([C])OC([c]1)=O;129.0537:C([C])(C([C])([C])O[C]=O)=O;137.0603:[c]([c])c1[c][C][C]([C])OC1=O;146.0612:[c]1[c][c]c([C][C]([C])[C]=O)[c][c]1;149.0245:c1([c])[C]C([C])([C]=O)OC([c]1)=O 204.078644244 CNP0286459 C12H12O3 83.0482:[C5H8O-H]+;87.0447:[C4H6O2]+H+;91.0538:[C7H6]+H+;109.0654:[C7H8O]+H+;111.0806:[C7H8O+2H]+H+;115.0743:[C6H8O2+2H]+H+;125.0605:[C7H6O2+2H]+H+;129.0537:[C6H8O3]+H+;137.0603:[C8H7O2+H]+H+;146.0612:[C10H9O]+H+;149.0245:[C8H6O3-H]+ UHFFFAOYSA IINYZTCAHWRWNY 120.38659297909354 83.0482_67.0;87.0447_48.8;91.0538_71.5;109.0654_55.6;111.0806_59.0;115.0743_70.4;125.0605_51.1;129.0537_158.9;137.0603_47.7;146.0612_45.4;149.0245_84.0 11 47 1029 1029_CNP0286459 0.9918118901859662 0.9159222161289472 InChI=1S/C12H12O3/c1-9(13)11(8-12(14)15)7-10-5-3-2-4-6-10/h2-7H,8H2,1H3,(H,14,15) 348.0;796.0;1672.0;896.0;612.0;1772.0;448.0;1672.0;1772.0 2 83.0482:C([C])(C(=[C])[C])=O;87.0447:[C](=[C])[C]C(=O)[O];91.0538:[c]1[c][c][c]c([c]1)[C];109.0654:[c]([c])[c][C]=[C]C([C])=O;125.0605:[c]([c])[c][C]=[C][C]C(=O)[O];129.0537:C([C])(C(=[C])[C]C(=O)[O])=O;137.0603:[c]([c])c([c])[C]=[C][C]C(=O)[O];146.0612:[c]1[c][c][c]c([c]1)[C]=[C]C([C])=O;149.0245:[c]([c])[c][C]=C([C]C(=O)[O])[C]=O 204.078644244 CNP0051082 C12H12O3 83.0482:[C5H5O+H]+H+;87.0447:[C4H4O2+2H]+H+;91.0538:[C7H6]+H+;109.0654:[C7H6O+2H]+H+;125.0605:[C7H6O2+2H]+H+;129.0537:[C6H7O3+H]+H+;137.0603:[C8H7O2+H]+H+;146.0612:[C10H9O]+H+;149.0245:[C8H6O3-H]+ UHFFFAOYSA BNQYXFAVUMPZFG 120.11704819546802 83.0482_67.0;87.0447_48.8;91.0538_71.5;109.0654_55.6;125.0605_51.1;129.0537_158.9;137.0603_47.7;146.0612_45.4;149.0245_84.0 9 47 1029 1029_CNP0051082 0.9923394973889047 0.890003136191607 InChI=1S/C12H12O3/c1-8(13)11-7-10(12(14)15-11)9-5-3-2-4-6-9/h2-6,10-11H,7H2,1H3 1056.0;1056.0;1672.0;708.0;696.0;1772.0;448.0;1672.0;1932.0;2132.0 2 83.0482:C([C])([C][C][C])=O;87.0447:C([C])([C]([C])[O])=O;91.0538:[c]1[c][c][c]c([c]1)[C];109.0654:C([C])([C][C][C][c][c])=O;111.0806:C([C])([C][C][C][c][c])=O;125.0605:[c]([c])[c][C]1[C][C]OC1=O;129.0537:C([C])([C]1[C][C]C(=O)O1)=O;137.0603:[c]([c])c([c])[C]1[C][C]OC1=O;146.0612:[c]1[c][c][c]c([c]1)[C][C][C][C]=O;149.0245:[c]([c])[c][C]1[C][C]([C]=O)OC1=O 204.078644244 CNP0212523 C12H12O3 83.0482:[C5H7O]+;87.0447:[C4H6O2]+H+;91.0538:[C7H6]+H+;109.0654:[C7H8O]+H+;111.0806:[C7H8O+2H]+H+;125.0605:[C7H6O2+2H]+H+;129.0537:[C6H7O3+H]+H+;137.0603:[C8H7O2+H]+H+;146.0612:[C10H9O]+H+;149.0245:[C8H6O3-H]+ UHFFFAOYSA MQUNWUCIENKGJI 116.71793490921776 83.0482_67.0;87.0447_48.8;91.0538_71.5;109.0654_55.6;111.0806_59.0;125.0605_51.1;129.0537_158.9;137.0603_47.7;146.0612_45.4;149.0245_84.0 10 47 1029 1029_CNP0212523 0.9888069676989824 0.8854504540425588 InChI=1S/C12H12O3/c1-2-8(13)7-11-9-5-3-4-6-10(9)12(14)15-11/h3-8,13H,2H2,1H3 1056.0;1639.0;808.0;1572.0;1156.0;1520.0;1932.0;696.0;1784.0;1932.0;2132.0 2 83.0482:[C]([C])[C]([C]=[C])[O];87.0447:[C]([C])([C]=[C][O])[O];91.0538:[c]1[c][c]c([c][c]1)[C];109.0654:[C]([C])[C]([C]=[C][c][c])[O];111.0806:[C]([C])[C]([C]=[C][c][c])[O];115.0743:[C]([C])[C]([C]=[C]O[C])[O];125.0605:[C]([C])[C]([C]=C([c][c])[O])[O];129.0537:[C]([C])[C]([C]=[C]O[C]=O)[O];137.0603:[C]([C])[C][C]=C1[c][c]C(=O)O1;146.0612:[c]1[c][c]c([c][c]1)[C]=[C][C]([C])[O];149.0245:[c]([c])c1[c]C(=[C][C][O])OC1=O 204.078644244 CNP0277142 C12H12O3 83.0482:[C5H8O-H]+;87.0447:[C4H5O2+H]+H+;91.0538:[C7H4+2H]+H+;109.0654:[C7H8O]+H+;111.0806:[C7H8O+2H]+H+;115.0743:[C6H8O2+2H]+H+;125.0605:[C7H8O2]+H+;129.0537:[C6H8O3]+H+;137.0603:[C8H6O2+2H]+H+;146.0612:[C10H9O]+H+;149.0245:[C8H5O3]+ UHFFFAOYSA RAGLCXMIVOLFJJ 116.1208812167906 83.0482_67.0;87.0447_48.8;91.0538_71.5;109.0654_55.6;111.0806_59.0;115.0743_70.4;125.0605_51.1;129.0537_158.9;137.0603_47.7;146.0612_45.4;149.0245_84.0 11 47 1029 1029_CNP0277142 0.9945347769481571 0.8578793295837487 InChI=1S/C12H12O3/c1-15-11-7-9(12(13)14)6-8-4-2-3-5-10(8)11/h2-6,11H,7H2,1H3,(H,13,14) 808.0;1639.0;1044.0;1684.0;1060.0;2384.0;696.0;1784.0;1572.0;2120.0 2 83.0482:[C](=[C])[C][C]O[C];91.0538:[c]1[c][c]c([C])[c][c]1;109.0654:[c]([c][c])[c][c][C]O[C];111.0806:[c]([c])c([c])[C]([C])O[C];115.0743:C(=[C])([C][C]O[C])[C][O];125.0605:[c]([c])[c][C]=C([C])C(=O)[O];129.0537:C(=[C])([C][C]O[C])C(=O)[O];137.0603:[c]1[C]=C([C][C]([c]1)O[C])[C]=O;146.0612:[c]1[c][c]c2[C]=[C][C][C](c2[c]1)[O];149.0245:c1([c])[C]=C([C][C]([c]1)[O])C(=O)[O] 204.078644244 CNP0104736 C12H12O3 83.0482:[C5H6O]+H+;91.0538:[C7H5+H]+H+;109.0654:[C7H8O]+H+;111.0806:[C7H8O+2H]+H+;115.0743:[C6H8O2+2H]+H+;125.0605:[C7H6O2+2H]+H+;129.0537:[C6H8O3]+H+;137.0603:[C8H6O2+2H]+H+;146.0612:[C10H8O+H]+H+;149.0245:[C8H6O3-H]+ UHFFFAOYSA MFOLLHFXHIMCQW 112.50511338508652 83.0482_67.0;91.0538_71.5;109.0654_55.6;111.0806_59.0;115.0743_70.4;125.0605_51.1;129.0537_158.9;137.0603_47.7;146.0612_45.4;149.0245_84.0 10 47 1029 1029_CNP0104736 0.9855822169342889 0.820577033805388 InChI=1S/C12H12O3/c1-2-3-4-5-6-7-8-11(13)9-10-12(14)15/h6,8,11,13H,9-10H2,1H3,(H,14,15) 348.0;1555.0;696.0;808.0;808.0;612.0;1297.0;896.0 2 83.0482:C(=[C])=[C][C]([C])[O];87.0447:[C]([C][C])C(=O)[O];109.0654:C(#[C])[C]=C=[C][C]([C])[O];115.0743:[C](=[C])[C]([C][C][C][O])[O];125.0605:C(=[C])=[C][C][C][C]C(=O)[O];129.0537:[C](=[C])[C]([C][C]C(=O)[O])[O];137.0603:[C]([C])=C=[C][C][C][C]C(=O)[O];146.0612:C([C])#CC#C[C]=C=[C][C]([C])[O] 204.078644244 CNP0252443 C12H12O3 83.0482:[C5H6O]+H+;87.0447:[C4H5O2+H]+H+;109.0654:[C7H6O+2H]+H+;115.0743:[C6H8O2+2H]+H+;125.0605:[C7H7O2+H]+H+;129.0537:[C6H8O3]+H+;137.0603:[C8H7O2+H]+H+;146.0612:[C10H9O]+H+ UHFFFAOYSA JBHZDNMPKRGXNW 107.61316777998054 83.0482_67.0;87.0447_48.8;109.0654_55.6;115.0743_70.4;125.0605_51.1;129.0537_158.9;137.0603_47.7;146.0612_45.4 8 47 1029 1029_CNP0252443 0.9775907253396688 0.7561042444274485 InChI=1S/C12H12O3/c1-7(2)12-11(14)9-5-8(6-13)3-4-10(9)15-12/h3-6,11-12,14H,1H2,2H3 1044.0;2384.0;808.0;808.0;1156.0;1224.0;1651.0;896.0;1784.0;2144.0 2 83.0482:C(=[C])([C])[C][C][O];87.0447:[C](=[C])[C]([C][O])[O];91.0538:[c]1[c]c([c][c][c]1)[C];109.0654:C(=[C])([C])[C]1[C][c][c]O1;111.0806:C(=[C])([C])[C][C]([c][c])[O];115.0743:C(=[C])([C])[C]([C][O])O[c];125.0605:C(=[C])([C])[C]1[C]([c][c]O1)[O];137.0603:[c]1[c][c][c]c2c1O[C][C]2[O];146.0612:[c]1[c][c][c][c]c1O[C]C(=[C])[C];149.0245:[c]1[c]c([c]c(c1[O])[C][O])[C]=O 204.078644244 CNP0204712 C12H12O3 83.0482:[C5H8O-H]+;87.0447:[C4H5O2+H]+H+;91.0538:[C7H4+2H]+H+;109.0654:[C7H6O+2H]+H+;111.0806:[C7H8O+2H]+H+;115.0743:[C6H8O2+2H]+H+;125.0605:[C7H8O2]+H+;137.0603:[C8H6O2+2H]+H+;146.0612:[C10H9O]+H+;149.0245:[C8H6O3-H]+ UHFFFAOYSA UMQLEWQTCIYWDC 99.15799439010836 83.0482_67.0;87.0447_48.8;91.0538_71.5;109.0654_55.6;111.0806_59.0;115.0743_70.4;125.0605_51.1;137.0603_47.7;146.0612_45.4;149.0245_84.0 10 47 1029 1029_CNP0204712 0.9790723174021212 0.7485772439750837 InChI=1S/C12H12O3/c1-12(2)6-10(14)9-5-8(7-13)3-4-11(9)15-12/h3-5,7H,6H2,1-2H3 1144.0;2396.0;808.0;708.0;1156.0;1224.0;1651.0;1224.0;1920.0;2020.0 2 83.0482:[C]([C][C]([C])[C])=O;87.0447:[C]([C][C]([C])[O])=O;91.0538:[c]1[c]c([c][c][c]1)[C];109.0654:[c]([c])c([c])O[C]([C])[C];111.0806:c([c])([c])OC([C])([C])[C];115.0743:C([C]C([C])([C])[O])([c])=O;125.0605:C1([C]C([C])([C])O[c][c]1)=O;137.0603:C1([C]C([C])([C])Oc([c])[c]1)=O;146.0612:[c]1[c][c][c][c]c1OC([C])([C])[C];149.0245:[c]1[c]c([c]c([C]=O)c1[O])[C]=O 204.078644244 CNP0270953 C12H12O3 83.0482:[C5H8O-H]+;87.0447:[C4H5O2+H]+H+;91.0538:[C7H4+2H]+H+;109.0654:[C7H8O]+H+;111.0806:[C7H9O+H]+H+;115.0743:[C6H8O2+2H]+H+;125.0605:[C7H8O2]+H+;137.0603:[C8H9O2]+;146.0612:[C10H11O-H]+;149.0245:[C8H4O3]+H+ UHFFFAOYSA PVXPKUDFWXXKME 98.17087882485308 83.0482_67.0;87.0447_48.8;91.0538_71.5;109.0654_55.6;111.0806_59.0;115.0743_70.4;125.0605_51.1;137.0603_47.7;146.0612_45.4;149.0245_84.0 10 47 1029 1029_CNP0270953 0.9748341567645935 0.7456489473223424 InChI=1S/C12H12O3/c1-3-14-9-4-5-10-8(2)6-12(13)15-11(10)7-9/h4-7H,3H2,1-2H3 1056.0;1224.0;1044.0;1584.0;1932.0;2384.0;708.0;1584.0;2384.0 2 83.0482:[C]([C])Oc([c])[c];91.0538:c([C])([c])c([c])[c][c];109.0654:[C]([C])Oc([c][c])[c][c];111.0806:[C]([C])Oc([c][c][c])[c];125.0605:[C]([C])Oc([c][c])[c][c]o;129.0537:[C]([C])O[c][c][c]oc=O;137.0603:[C]([C])Oc1[c][c][c]c([c]1)o;146.0612:[c]1[c]c([c][c]c1c([C])[c])O[C];149.0245:[c]1[c]c([c]c([c]1)oc=O)O[C] 204.078644244 CNP0396412 C12H12O3 83.0482:[C5H7O]+;91.0538:[C7H6]+H+;109.0654:[C7H8O]+H+;111.0806:[C7H8O+2H]+H+;125.0605:[C7H8O2]+H+;129.0537:[C6H6O3+2H]+H+;137.0603:[C8H8O2]+H+;146.0612:[C10H9O]+H+;149.0245:[C8H5O3]+ UHFFFAOYSA NKRISXMDKXBVRJ 97.7868523824609 83.0482_67.0;91.0538_71.5;109.0654_55.6;111.0806_59.0;125.0605_51.1;129.0537_158.9;137.0603_47.7;146.0612_45.4;149.0245_84.0 9 47 1029 1029_CNP0396412 1.0 0.7387819030836802 InChI=1S/C12H12O3/c13-11-3-1-2-9(8-11)4-5-10-6-7-15-12(10)14/h1-3,6,8,13H,4-5,7H2 696.0;1056.0;2396.0;1508.0;1324.0;808.0;1772.0;1224.0;448.0;1772.0 2 83.0482:[C]([C])[C]=[C][C][O];87.0447:[C]([C])C(=O)O[C];91.0538:[c]1[c][c][c][c]c1[C];95.0845:[c]([c][c])c([C][C])[c];109.0654:[c]1[c][c]c([c]c1[C])[O];111.0806:[C][C]c([c])[c]c([c])[O];125.0605:[C]([C][c])C1=[C][C]OC1=O;137.0603:[C]([C][c][c])C1=[C][C]OC1=O;146.0612:[c]1[c][c]c([c]c1[C][C][C]=[C])[O];149.0245:[C]([C][c][c]c([c])[O])[C]C(=O)[O] 204.078644244 CNP0091210 C12H12O3 83.0482:[C5H7O]+;87.0447:[C4H4O2+2H]+H+;91.0538:[C7H5+H]+H+;95.0845:[C7H8+2H]+H+;109.0654:[C7H7O+H]+H+;111.0806:[C7H8O+2H]+H+;125.0605:[C7H7O2+H]+H+;137.0603:[C8H8O2]+H+;146.0612:[C10H10O]+;149.0245:[C8H7O3-2H]+ UHFFFAOYSA SNAMPGKXBVNYLM 96.88628564300356 83.0482_67.0;87.0447_48.8;91.0538_71.5;95.0845_64.7;109.0654_55.6;111.0806_59.0;125.0605_51.1;137.0603_47.7;146.0612_45.4;149.0245_84.0 10 47 1029 1029_CNP0091210 0.9724416881297709 0.7124915271829823 InChI=1S/C12H12O3/c1-8-12(15-8)6-5-9-3-2-4-11(13)10(9)7-14-12/h2-6,8,13H,7H2,1H3 1944.0;708.0;1504.0;696.0;1572.0;1268.0;1672.0;1072.0;2132.0 2 83.0482:[C](=[C])[C]1[C]([C])O1;87.0447:[C]1([C])[C](O[C])O1;91.0538:[c]1[c][c][c]c([C])[c]1;109.0654:[C]=[C]c([c])c([C])[c][O];125.0605:[C](=[C])C1([C]([C])O1)O[C][c];129.0537:[C]1([C])[C](O[C][c][c][O])O1;137.0603:[c]1[c][c]c(c([C][O])c1[C])[O];146.0612:[c]([c])c([C]=[C][C]1[C]([C])O1)[c][C];149.0245:[c]1[c][c]c(c([C]O[C][O])[c]1)[O] 204.078644244 CNP0366696 C12H12O3 83.0482:[C5H6O]+H+;87.0447:[C4H6O2]+H+;91.0538:[C7H4+2H]+H+;109.0654:[C7H6O+2H]+H+;125.0605:[C7H8O2]+H+;129.0537:[C6H7O3+H]+H+;137.0603:[C8H7O2+H]+H+;146.0612:[C10H10O]+;149.0245:[C8H6O3-H]+ UHFFFAOYSA OTIAMLFJMRYJPA 93.43847938442435 83.0482_67.0;87.0447_48.8;91.0538_71.5;109.0654_55.6;125.0605_51.1;129.0537_158.9;137.0603_47.7;146.0612_45.4;149.0245_84.0 9 47 1029 1029_CNP0366696 0.9711773737714131 0.7117377591317706 InChI=1S/C12H12O3/c1-8-3-4-11-10(6-14-9(2)13)7-15-12(11)5-8/h3-5,7H,6H2,1-2H3 360.0;2098.0;1572.0;1324.0;1355.0;2167.0;2779.0;1684.0;1936.0 2 83.0482:[C]([C])O[C][c][c];87.0447:C([C])(=O)O[C][c];91.0538:[c]1[c]c([C])[c][c][c]1;109.0654:[c][c]c([C])[c][c]o[c];125.0605:[C]([C])O[C]c1[c]o[c][c]1;129.0537:C([C])(=O)O[C]c([c]o)[c];137.0603:[c]([C])[c]c1[c]c([C][O])[c]o1;146.0612:[c]1[c]c([C])[c]c2c1c([C])[c]o2;149.0245:c1([C]O[C]=O)[c]oc([c])c1[c] 204.078644244 CNP0104795 C12H12O3 83.0482:[C5H6O]+H+;87.0447:[C4H5O2+H]+H+;91.0538:[C7H6]+H+;109.0654:[C7H7O+H]+H+;125.0605:[C7H6O2+2H]+H+;129.0537:[C6H6O3+2H]+H+;137.0603:[C8H7O2+H]+H+;146.0612:[C10H9O]+H+;149.0245:[C8H5O3]+ UHFFFAOYSA NEXKHBCOINCRPZ 93.33962776608688 83.0482_67.0;87.0447_48.8;91.0538_71.5;109.0654_55.6;125.0605_51.1;129.0537_158.9;137.0603_47.7;146.0612_45.4;149.0245_84.0 9 47 1029 1029_CNP0104795 0.9686006965689175 0.6991145040302089 InChI=1S/C12H12O3/c1-7-9(13)4-3-8-5-10(14)11(15)6-12(7,8)2/h3-7,15H,1-2H3 1060.0;696.0;1044.0;1656.0;1856.0;1756.0;1060.0;1044.0;1144.0 2 83.0482:[C](=[C])C([C][C])=O;91.0538:[C]([C])[C]([C])C([C])=[C];95.0845:[C]([C])[C]([C])C([C])=[C];109.0654:[C](=[C])C([C]([C])[C][C])=O;111.0806:[C](=[C])C([C]([C])[C][C])=O;125.0605:[C]([C])([C]=O)[C]([C])[C]=[C][O];137.0603:C1([C])=[C]C(C(=[C][C]1[C])[O])=O;146.0612:[C]1=[C]C(=[C])C([C])([C])[C]([C])C1=O;149.0245:[C](=[C][C]=[C]C(C(=[C])[O])=O)[C]=O 204.078644244 CNP0141230 C12H12O3 83.0482:[C5H6O]+H+;91.0538:[C7H9-2H]+;95.0845:[C7H9+H]+H+;109.0654:[C7H9O]+;111.0806:[C7H9O+H]+H+;125.0605:[C7H9O2]+;137.0603:[C8H7O2+H]+H+;146.0612:[C10H11O-H]+;149.0245:[C8H5O3]+ UHFFFAOYSA VLCRZPUGQUYCEU 91.68417262511832 83.0482_67.0;91.0538_71.5;95.0845_64.7;109.0654_55.6;111.0806_59.0;125.0605_51.1;137.0603_47.7;146.0612_45.4;149.0245_84.0 9 47 1029 1029_CNP0141230 0.9624356704229258 0.6944852190230315 InChI=1S/C12H12O3/c1-2-3-7-10-8-5-4-6-9(13)11(8)12(14)15-10/h4-7,13H,2-3H2,1H3 1056.0;808.0;612.0;2032.0;1572.0;2132.0;1224.0;1932.0;2132.0 2 83.0482:[C]([C])[C][C]=[C][O];91.0538:[C]([C])[C][C]=[C][c][c];95.0845:[C]([C])[C][C]=[C][c][c];109.0654:[C]([C])[C][C]=C([c][c])[O];111.0806:[C]([C])[C][C]=C([c][c])[O];125.0605:[C]([C])[C][C]=[C]OC([c])=O;137.0603:[C]([C])[C][C]=C1[c][c]C(=O)O1;146.0612:[C]([C])[C]=[C]c1[c][c][c]c([c]1)[O];149.0245:[c]1[c][c]c(c2c1[C]OC2=O)[O] 204.078644244 CNP0111291 C12H12O3 83.0482:[C5H8O-H]+;91.0538:[C7H8-H]+;95.0845:[C7H8+2H]+H+;109.0654:[C7H8O]+H+;111.0806:[C7H8O+2H]+H+;125.0605:[C7H8O2]+H+;137.0603:[C8H8O2]+H+;146.0612:[C10H9O]+H+;149.0245:[C8H4O3]+H+ UHFFFAOYSA XLFDJKJEYMKLJX 91.0770729822384 83.0482_67.0;91.0538_71.5;95.0845_64.7;109.0654_55.6;111.0806_59.0;125.0605_51.1;137.0603_47.7;146.0612_45.4;149.0245_84.0 9 47 1029 1029_CNP0111291 0.9749452218025334 0.6944852190230315 InChI=1S/C12H12O3/c1-2-3-7-10-11-8(12(14)15-10)5-4-6-9(11)13/h4-7,13H,2-3H2,1H3 1056.0;808.0;612.0;1572.0;2032.0;2132.0;1224.0;1932.0;2132.0 2 83.0482:[C]([C])[C][C]=[C][O];91.0538:[C]([C])[C][C]=[C][c][c];95.0845:[C]([C])[C][C]=[C][c][c];109.0654:[C]([C])[C][C]=C([c][c])[O];111.0806:[C]([C])[C][C]=C([c][c])[O];125.0605:[C]([C])[C][C]=C([c])O[C]=O;137.0603:[C]([C])[C][C]=C1[c][c]C(=O)O1;146.0612:[C]([C])[C]=[C]c1[c][c][c][c]c1[O];149.0245:[c]1[c][c]c(c2c1C(=O)O[C]2)[O] 204.078644244 CNP0264121 C12H12O3 83.0482:[C5H8O-H]+;91.0538:[C7H8-H]+;95.0845:[C7H8+2H]+H+;109.0654:[C7H8O]+H+;111.0806:[C7H8O+2H]+H+;125.0605:[C7H8O2]+H+;137.0603:[C8H8O2]+H+;146.0612:[C10H9O]+H+;149.0245:[C8H4O3]+H+ UHFFFAOYSA FCZPMYNMCGYTCA 91.0770729822384 83.0482_67.0;91.0538_71.5;95.0845_64.7;109.0654_55.6;111.0806_59.0;125.0605_51.1;137.0603_47.7;146.0612_45.4;149.0245_84.0 9 47 1029 1029_CNP0264121 0.9748616698469088 0.693996532811757 InChI=1S/C12H12O3/c1-7-5-4-6-9-10(7)11(14-3)8(2)12(13)15-9/h4-6H,1-3H3 1056.0;1451.0;1572.0;708.0;2032.0;2384.0;1520.0;2032.0;2284.0 2 83.0482:c([C])([c]O[C])[c];91.0538:[c]1[c][c][c][c]c1[C];109.0654:[c]([C])c([c][c][c])O[C];111.0806:[c]([C])[c]c([c][C])O[C];125.0605:[c]([C])c([c]c([c])o)O[C];129.0537:c([C])([c]O[C])c(=O)o[c];137.0603:[c]1[c][c]c(c([c]1)[c]O[C])o;146.0612:[c]1[c][c][c]c([c]1)c([c][C])O[C];149.0245:[c]([c])c1[c]c([c]c(=O)o1)O[C] 204.078644244 CNP0290315 C12H12O3 83.0482:[C5H6O]+H+;91.0538:[C7H6]+H+;109.0654:[C7H7O+H]+H+;111.0806:[C7H9O+H]+H+;125.0605:[C7H7O2+H]+H+;129.0537:[C6H6O3+2H]+H+;137.0603:[C8H6O2+2H]+H+;146.0612:[C10H9O]+H+;149.0245:[C8H5O3]+ UHFFFAOYSA XGEYOGHILMHPDG 91.0129850671748 83.0482_67.0;91.0538_71.5;109.0654_55.6;111.0806_59.0;125.0605_51.1;129.0537_158.9;137.0603_47.7;146.0612_45.4;149.0245_84.0 9 47 1029 1029_CNP0290315 0.990549459875806 0.692424025764457 InChI=1S/C12H12O3/c1-3-14-10-7-12(13)15-11-6-8(2)4-5-9(10)11/h4-7H,3H2,1-2H3 1056.0;1451.0;1572.0;708.0;2032.0;2396.0;1532.0;2032.0;2384.0 2 83.0482:[C]([C])O[c][c][c];91.0538:[c]1[c]c([C])[c][c][c]1;109.0654:[C]([C])Oc([c])c([c])[c];111.0806:[C]([C])Oc([c])[c][c][c];125.0605:[C]([C])Oc([c])c([c])[c]o;129.0537:[C]([C])Oc([c]c(=O)o)[c];137.0603:[c]1[c]c([C])[c]c(c1[c][O])o;146.0612:[c]1[c]c([C])[c][c]c1c([c])O[C];149.0245:c1([c])c([c]c(=O)oc1[c])O[C] 204.078644244 CNP0344251 C12H12O3 83.0482:[C5H6O]+H+;91.0538:[C7H6]+H+;109.0654:[C7H7O+H]+H+;111.0806:[C7H8O+2H]+H+;125.0605:[C7H7O2+H]+H+;129.0537:[C6H6O3+2H]+H+;137.0603:[C8H6O2+2H]+H+;146.0612:[C10H9O]+H+;149.0245:[C8H5O3]+ UHFFFAOYSA UQNGBKYOCBSSOA 90.80676132736146 83.0482_67.0;91.0538_71.5;109.0654_55.6;111.0806_59.0;125.0605_51.1;129.0537_158.9;137.0603_47.7;146.0612_45.4;149.0245_84.0 9 47 1029 1029_CNP0344251 0.9908415086509172 0.6911787155655713 InChI=1S/C12H12O3/c1-3-14-11-7-12(13)15-10-5-4-8(2)6-9(10)11/h4-7H,3H2,1-2H3 1056.0;1451.0;1572.0;708.0;2032.0;2384.0;1532.0;2032.0;2548.0 2 83.0482:[C]([C])O[c][c][c];91.0538:[c]1[c]c([C])[c][c][c]1;109.0654:[C]([C])Oc([c])[c][c][c];111.0806:[C]([C])O[c][c][c][c][C];125.0605:[C]([C])Oc([c])[c]c([c])o;129.0537:[C]([C])O[c][c]c(=O)o[c];137.0603:[c]1[c]c([C])[c]c(c1o)[c][O];146.0612:[c]1[c]c([C])[c]c([c]1)c([c])O[C];149.0245:c1([c])c([c])oc([c]c1O[C])=O 204.078644244 CNP0155325 C12H12O3 83.0482:[C5H6O]+H+;91.0538:[C7H6]+H+;109.0654:[C7H7O+H]+H+;111.0806:[C7H9O+H]+H+;125.0605:[C7H7O2+H]+H+;129.0537:[C6H6O3+2H]+H+;137.0603:[C8H6O2+2H]+H+;146.0612:[C10H9O]+H+;149.0245:[C8H5O3]+ UHFFFAOYSA UWYBUCACTOISFA 90.6434472570793 83.0482_67.0;91.0538_71.5;109.0654_55.6;111.0806_59.0;125.0605_51.1;129.0537_158.9;137.0603_47.7;146.0612_45.4;149.0245_84.0 9 47 1029 1029_CNP0155325 0.9895911198061265 0.6906127025057941 InChI=1S/C12H12O3/c1-7-4-5-10-9(6-7)11(14-3)8(2)12(13)15-10/h4-6H,1-3H3 1056.0;1451.0;1572.0;708.0;2032.0;2384.0;1520.0;2032.0;2648.0 2 83.0482:c([C])([c]O[C])[c];91.0538:[c]1[c]c([C])[c][c][c]1;109.0654:[c]([C])c([c][c][c])O[C];111.0806:c([C])([c])[c][c][c]O[C];125.0605:[c]([C])c([c]c([c])o)O[C];129.0537:c([C])([c]O[C])c(=O)o[c];137.0603:[c]1[c][c][c]c(c1o)[c]O[C];146.0612:[c]1[c][c][c]c([c]1)c([c][C])O[C];149.0245:c1([c])c([c])oc([c]c1O[C])=O 204.078644244 CNP0036401 C12H12O3 83.0482:[C5H6O]+H+;91.0538:[C7H6]+H+;109.0654:[C7H7O+H]+H+;111.0806:[C7H8O+2H]+H+;125.0605:[C7H7O2+H]+H+;129.0537:[C6H6O3+2H]+H+;137.0603:[C8H6O2+2H]+H+;146.0612:[C10H9O]+H+;149.0245:[C8H5O3]+ UHFFFAOYSA FUBFYCNQPDAEKI 90.5692184450871 83.0482_67.0;91.0538_71.5;109.0654_55.6;111.0806_59.0;125.0605_51.1;129.0537_158.9;137.0603_47.7;146.0612_45.4;149.0245_84.0 9 47 1029 1029_CNP0036401 0.9894650413352222 0.6846568889468536 InChI=1S/C12H12O3/c1-2-3-4-11-10-7-8(13)5-6-9(10)12(14)15-11/h4-7,13H,2-3H2,1H3 1056.0;808.0;612.0;2032.0;2184.0;2132.0;1224.0;1932.0;2132.0 2 83.0482:[C]([C])[C][C]=[C][O];91.0538:[C]([C])[C][C]=[C][c][c];95.0845:[C]([C])[C][C]=[C][c][c];109.0654:[C]([C])[C][C]=C([c][c])[O];111.0806:[C]([C])[C][C]=C([c][c])[O];125.0605:[C]([C])[C][C]=[C]OC([c])=O;137.0603:[C]([C])[C][C]=C1[c][c]C(=O)O1;146.0612:[C]([C])[C]=[C]c1[c]c([c][c][c]1)[O];149.0245:[c]1[c]c([c]c2c1C(=O)O[C]2)[O] 204.078644244 CNP0297169 C12H12O3 83.0482:[C5H8O-H]+;91.0538:[C7H8-H]+;95.0845:[C7H8+2H]+H+;109.0654:[C7H8O]+H+;111.0806:[C7H8O+2H]+H+;125.0605:[C7H8O2]+H+;137.0603:[C8H8O2]+H+;146.0612:[C10H9O]+H+;149.0245:[C8H4O3]+H+ UHFFFAOYSA NRENRLOUWSVYIA 89.78815349032924 83.0482_67.0;91.0538_71.5;95.0845_64.7;109.0654_55.6;111.0806_59.0;125.0605_51.1;137.0603_47.7;146.0612_45.4;149.0245_84.0 9 47 1029 1029_CNP0297169 0.9741180120346098 0.680561479037326 InChI=1S/C12H12O3/c1-2-7-14-10-5-3-9-4-6-12(13)15-11(9)8-10/h3-6,8H,2,7H2,1H3 1056.0;2396.0;1324.0;1044.0;2196.0;1532.0;1156.0;1324.0;1224.0 2 83.0482:[C]([C])[C]O[c][c];91.0538:[c]1[c]c([c])[c][c][c]1;109.0654:[C]([C])[C]Oc([c][c])[c];111.0806:[C]([C])[C]Oc([c][c])[c];115.0743:[C]([C])[C]O[c][c][c]o;125.0605:[C]([C])[C]Oc([c])[c][c]o;137.0603:[c]1[c][c]c([c]c1O[C][C])o;146.0612:[c]1[c]c([c][c])[c][c]c1O[C][C];149.0245:[c]1[c][c]c([c]c1O[C])oc=O 204.078644244 CNP0407292 C12H12O3 83.0482:[C5H8O-H]+;91.0538:[C7H4+2H]+H+;109.0654:[C7H10O-H]+;111.0806:[C7H10O]+H+;115.0743:[C6H8O2+2H]+H+;125.0605:[C7H9O2]+;137.0603:[C8H7O2+H]+H+;146.0612:[C10H9O]+H+;149.0245:[C8H5O3]+ UHFFFAOYSA FCCCOTWGEKNZMI 89.25106798151604 83.0482_67.0;91.0538_71.5;109.0654_55.6;111.0806_59.0;115.0743_70.4;125.0605_51.1;137.0603_47.7;146.0612_45.4;149.0245_84.0 9 47 1029 1029_CNP0407292 0.9794553666102352 0.6782587823344054 InChI=1S/C12H12O3/c1-2-14-6-10-7-15-8-12-9(5-13)3-4-11(10)12/h3-5,7-8H,2,6H2,1H3 1324.0;1303.0;1455.0;1584.0;1784.0;1572.0;2298.0;1224.0;1572.0;1672.0 2 83.0482:[C]([C])O[C][c][c];87.0447:[c]([C][O])[c]o[c];91.0538:[c]1[c]c([C])c([c])-[c]1;109.0654:[C]([C])O[C][c][c][c][c];111.0806:[C]([C])O[C][c][c][c][c];115.0743:[C]([C])O[C][c][c]o[c];125.0605:[C]([C])O[C][c][c]o[c][c];137.0603:[C]([C])O[C]c1[c]o[c][c]-[c]1;146.0612:[c]1[c]c([C])c-2[c]o[c]c([C])c12;149.0245:[c]([C]=O)c-1[c]o[c]c([C][O])[c]1 204.078644244 CNP0223210 C12H12O3 83.0482:[C5H8O-H]+;87.0447:[C4H4O2+2H]+H+;91.0538:[C7H4+2H]+H+;109.0654:[C7H9O]+;111.0806:[C7H9O+H]+H+;115.0743:[C6H9O2+H]+H+;125.0605:[C7H9O2]+;137.0603:[C8H9O2]+;146.0612:[C10H7O+2H]+H+;149.0245:[C8H5O3]+ UHFFFAOYSA VQSGSHVNMAGNDE 88.94908477161722 83.0482_67.0;87.0447_48.8;91.0538_71.5;109.0654_55.6;111.0806_59.0;115.0743_70.4;125.0605_51.1;137.0603_47.7;146.0612_45.4;149.0245_84.0 10 47 1029 1029_CNP0223210 0.9614737703134254 0.6723162061871468 InChI=1S/C12H12O3/c1-7-10-6-5-8-3-2-4-9(13)11(8)12(14-7)15-10/h2-7,10,12-13H,1H3 1528.0;1680.0;1504.0;696.0;1920.0;1932.0;2032.0;1224.0;1944.0 2 83.0482:[C](=[C])[C]([C][C])[O];87.0447:[C]1([C])[C]O[C]O1;91.0538:[c]([c][c])[c][C]=[C][C];109.0654:[C](=[C][c][c])[C]([C][C])[O];125.0605:[C](=[C])[C]O[C]([c])O[C][C];129.0537:[C]([C])O[C]([c]c([c])[O])[O];137.0603:[C]1=[C][c][c][C]2O[C]([C])[C]1O2;146.0612:[c]1[c][c]c(c(c1[C]=[C][C])[C])[O];149.0245:[c]1[c][c]c(c([c]1)[C]([O])O[C])[O] 204.078644244 CNP0230609 C12H12O3 83.0482:[C5H7O]+;87.0447:[C4H6O2]+H+;91.0538:[C7H6]+H+;109.0654:[C7H8O]+H+;125.0605:[C7H8O2]+H+;129.0537:[C6H7O3+H]+H+;137.0603:[C8H8O2]+H+;146.0612:[C10H8O+H]+H+;149.0245:[C8H6O3-H]+ UHFFFAOYSA MQNPAODYALMZAI 88.16975581451176 83.0482_67.0;87.0447_48.8;91.0538_71.5;109.0654_55.6;125.0605_51.1;129.0537_158.9;137.0603_47.7;146.0612_45.4;149.0245_84.0 9 47 1029 1029_CNP0230609 0.9663443840283468 0.6720728170512031 InChI=1S/C12H12O3/c1-3-8-5-9-7(2)4-12(14)15-11(9)6-10(8)13/h4-6,13H,3H2,1-2H3 1056.0;1224.0;1044.0;1584.0;1932.0;1936.0;708.0;1584.0;2384.0 2 83.0482:[C]([C])[c]c([c])[O];91.0538:c([C])([c])c([c])[c][c];95.0845:[C]([C])[c][c][c][c][C];109.0654:[C]([C])c([c])c([c][c])[O];111.0806:[C]([C])c([c][c])c([c])[O];125.0605:[C]([C])c([c])c([c][c]o)[O];137.0603:[C]([C])c1[c][c]c([c]c1[O])o;146.0612:c([C])([c])c1[c]c([C])c([c][c]1)[O];149.0245:c1([C])[c][c]c([c]c1[O])oc=O 204.078644244 CNP0198875 C12H12O3 83.0482:[C5H7O]+;91.0538:[C7H6]+H+;95.0845:[C7H9+H]+H+;109.0654:[C7H8O]+H+;111.0806:[C7H8O+2H]+H+;125.0605:[C7H8O2]+H+;137.0603:[C8H8O2]+H+;146.0612:[C10H9O]+H+;149.0245:[C8H5O3]+ UHFFFAOYSA QHDTWGXIYHPUKI 88.13783696369934 83.0482_67.0;91.0538_71.5;95.0845_64.7;109.0654_55.6;111.0806_59.0;125.0605_51.1;137.0603_47.7;146.0612_45.4;149.0245_84.0 9 47 1029 1029_CNP0198875 0.9826482867733217 0.6596363864549596 InChI=1S/C12H12O3/c1-8(2)3-4-9-10(7-13)12(15)6-5-11(9)14/h5-6,13-15H,1,7H2,2H3 1672.0;1784.0;1672.0;1324.0;2261.0;1672.0;1324.0;1772.0;2036.0 2 83.0482:[c]([c])c([c][C])[O];87.0447:[c]([C][O])c([c])[O];91.0538:C(#CC(=[C])[C])[c][c];109.0654:C(#C[C][C])[c][c][C][O];125.0605:[c]([c])c(c([C][O])[c][C])[O];129.0537:[c]([c][c][O])c([c][C][O])[O];137.0603:C(#C[C]=[C])c([c][C][O])[c][O];146.0612:C(#CC(=[C])[C])[c][c]c([c][c])[O];149.0245:C(#[C])c(c([C][O])c([c])[O])[c][O] 204.078644244 CNP0112877 C12H12O3 83.0482:[C5H4O+2H]+H+;87.0447:[C4H5O2+H]+H+;91.0538:[C7H5+H]+H+;109.0654:[C7H6O+2H]+H+;125.0605:[C7H6O2+2H]+H+;129.0537:[C6H7O3+H]+H+;137.0603:[C8H6O2+2H]+H+;146.0612:[C10H8O+H]+H+;149.0245:[C8H6O3-H]+ UHFFFAOYSA PWAULXVZWSFORA 86.50688260207015 83.0482_67.0;87.0447_48.8;91.0538_71.5;109.0654_55.6;125.0605_51.1;129.0537_158.9;137.0603_47.7;146.0612_45.4;149.0245_84.0 9 47 1029 1029_CNP0112877 0.9594899734474113 0.6549777352068243 InChI=1S/C12H12O3/c13-10-3-1-2-8-6-11-12(7-9(8)10)15-5-4-14-11/h6-7H,1-5H2 820.0;1920.0;1416.0;2032.0;1932.0;1616.0;2120.0;1616.0;1324.0;2020.0 2 83.0482:[C][C][C]C([c])=O;87.0447:[C]([C]O[c][c])[O];91.0538:c1([C])[c][c][c][c][c]1;95.0845:[C]([C][C])c([c])[c][c];109.0654:[C]1[C][C]C(c([c])[c]1)=O;111.0806:[C]([C][C])[c][c][c]O[C];125.0605:[C]([C])[c][c][c]O[C][C][O];137.0603:[C]([C])c1[c]c(c([c][c]1)[O])[O];146.0612:[C]1[C][C]C(c2[c][c][c][c]c12)=O;149.0245:c1([C])[c]c(c([c]c1[C]=O)[O])[O] 204.078644244 CNP0200814 C12H12O3 83.0482:[C5H6O]+H+;87.0447:[C4H5O2+H]+H+;91.0538:[C7H4+2H]+H+;95.0845:[C7H8+2H]+H+;109.0654:[C7H7O+H]+H+;111.0806:[C7H9O+H]+H+;125.0605:[C7H9O2]+;137.0603:[C8H6O2+2H]+H+;146.0612:[C10H8O+H]+H+;149.0245:[C8H4O3]+H+ UHFFFAOYSA HROJNZXITRNBCB 85.89593177388393 83.0482_67.0;87.0447_48.8;91.0538_71.5;95.0845_64.7;109.0654_55.6;111.0806_59.0;125.0605_51.1;137.0603_47.7;146.0612_45.4;149.0245_84.0 10 47 1029 1029_CNP0200814 0.9617637968575148 0.6512704532331928 InChI=1S/C12H12O3/c1-2-11(13)9-7-5-3-4-6-8-10-12(14)15/h2,6,8,11,13H,1,4,10H2,(H,14,15) 348.0;448.0;448.0;448.0;896.0;937.0;1191.0 2 83.0482:[C](=[C])[C](C#[C])[O];87.0447:[C](=[C])[C]C(=O)[O];91.0538:[C](C#CC#[C])[C]=[C];109.0654:[C](C#[C])[C]=[C][C][C][O];125.0605:[C](C#[C])[C]=[C][C]C(=O)[O];137.0603:[C](C#C[C])[C]=[C][C]C(=O)[O];146.0612:[C](=[C])[C](C#CC#C[C][C]=[C])[O] 204.078644244 CNP0388141 C12H12O3 83.0482:[C5H5O+H]+H+;87.0447:[C4H5O2+H]+H+;91.0538:[C7H4+2H]+H+;109.0654:[C7H7O+H]+H+;125.0605:[C7H7O2+H]+H+;137.0603:[C8H7O2+H]+H+;146.0612:[C10H9O]+H+ UHFFFAOYSA KGYQVRFIVASXSR 85.40974663757078 83.0482_67.0;87.0447_48.8;91.0538_71.5;109.0654_55.6;125.0605_51.1;137.0603_47.7;146.0612_45.4 7 47 1029 1029_CNP0388141 0.955784049241618 0.650615730038822 InChI=1S/C12H12O3/c1-2-3-8-6-12(14)15-11-7-9(13)4-5-10(8)11/h4-7,13H,2-3H2,1H3 1056.0;1156.0;960.0;2032.0;1572.0;1936.0;1224.0;1932.0;2132.0 2 83.0482:[C]([C])[c][c]c=O;91.0538:[C]([C])[C]c([c])[c][c];95.0845:[C]([C])[C][c][c][c][c];109.0654:[C]([C])[C]c([c])[c][c]o;111.0806:[C]([C])[C]c([c])[c][c]o;125.0605:[C]([C])[C][c][c]c(=O)o[c];137.0603:[C]([C])[C]c1[c]c(=O)o[c][c]1;146.0612:[C]([C])c([c])c1[c][c]c([c][c]1)[O];149.0245:[c]1[c]c([c]c([c]1)oc([c])=O)[O] 204.078644244 CNP0175046 C12H12O3 83.0482:[C5H5O+H]+H+;91.0538:[C7H8-H]+;95.0845:[C7H9+H]+H+;109.0654:[C7H8O]+H+;111.0806:[C7H8O+2H]+H+;125.0605:[C7H8O2]+H+;137.0603:[C8H8O2]+H+;146.0612:[C10H9O]+H+;149.0245:[C8H5O3]+ UHFFFAOYSA GQJVOVBBBZRUBH 85.32388408711829 83.0482_67.0;91.0538_71.5;95.0845_64.7;109.0654_55.6;111.0806_59.0;125.0605_51.1;137.0603_47.7;146.0612_45.4;149.0245_84.0 9 47 1029 1029_CNP0175046 0.975004223151078 0.6472646288896297 InChI=1S/C12H12O3/c1-12(2)4-3-8-5-10-11(14-7-13-10)6-9(8)15-12/h3-6H,7H2,1-2H3 1268.0;808.0;972.0;1932.0;2044.0;1684.0;1932.0;1224.0;1672.0 2 83.0482:[C](=[C])C([C])([C])[O];91.0538:[C](=[C][c][c])[C]([C])[C];95.0845:[C](=[C][c][c])[C]([C])[C];109.0654:[C]1=[C][c][c]OC1([C])[C];111.0806:[C](=[C])C([C])([C])O[c][c];125.0605:[c]([c][c]O[C])O[C]([C])[C];137.0603:[C](=[C])C([C])([C])O[c][c][c][O];146.0612:[C]1=[C]c2[c][c][c][c]c2O[C]1[C];149.0245:c1([C])[c]c2c([c]c1[O])O[C]O2 204.078644244 CNP0281488 C12H12O3 83.0482:[C5H8O-H]+;91.0538:[C7H8-H]+;95.0845:[C7H9+H]+H+;109.0654:[C7H8O]+H+;111.0806:[C7H9O+H]+H+;125.0605:[C7H9O2]+;137.0603:[C8H9O2]+;146.0612:[C10H7O+2H]+H+;149.0245:[C8H5O3]+ UHFFFAOYSA KOSABCBYTYWFGL 84.8844096741636 83.0482_67.0;91.0538_71.5;95.0845_64.7;109.0654_55.6;111.0806_59.0;125.0605_51.1;137.0603_47.7;146.0612_45.4;149.0245_84.0 9 47 1029 1029_CNP0281488 0.9628636668276993 0.6470562322678806 InChI=1S/C12H12O3/c1-7-3-8(6-13)12-9(4-7)11(15-2)5-10(12)14/h3-4,6,11H,5H2,1-2H3 908.0;1324.0;1584.0;696.0;1324.0;1144.0;1672.0;1572.0;1672.0 2 83.0482:[c]([C])[c][c][C]=O;87.0447:[C]([C][C]O[C])=O;91.0538:c1([C])[c][c][c][c][c]1;109.0654:c([C])([c])[c][c][C]O[C];111.0806:c([C])([c])[c][c][C]O[C];125.0605:c1([c])[C]([C]C([c]1)=O)O[C];137.0603:[c][c]c1[C]([C]C([c]1)=O)O[C];146.0612:c1([C])[c][c]c2c([c]1)[C][C]C2=O;149.0245:c([c])([C]=O)c1[c][C]([C]C1=O)[O] 204.078644244 CNP0173524 C12H12O3 83.0482:[C5H5O+H]+H+;87.0447:[C4H6O2]+H+;91.0538:[C7H5+H]+H+;109.0654:[C7H9O]+;111.0806:[C7H9O+H]+H+;125.0605:[C7H7O2+H]+H+;137.0603:[C8H7O2+H]+H+;146.0612:[C10H7O+2H]+H+;149.0245:[C8H5O3]+ UHFFFAOYSA VNNRAAJVRAAXSH 84.85707985661185 83.0482_67.0;87.0447_48.8;91.0538_71.5;109.0654_55.6;111.0806_59.0;125.0605_51.1;137.0603_47.7;146.0612_45.4;149.0245_84.0 9 47 1029 1029_CNP0173524 0.9618217220042914 0.6434576267902358 InChI=1S/C12H12O3/c1-6-7(2)12(14)15-11-8(3)10(13)5-4-9(6)11/h4-5,13H,1-3H3 1056.0;708.0;796.0;2396.0;2296.0;1268.0;2384.0;1324.0;2032.0 2 83.0482:[c]([C])c([C])c=O;87.0447:c([C])([c][O])[c]o;91.0538:[c]1[c][c][c]c([C])[c]1;95.0845:[c][c][c]c([C])[c][C];109.0654:c([C])([c][C])c([c])[c]o;125.0605:c([C])(c([C])c(=O)o)[c][c];137.0603:c1([C])c([C])c(=O)o[c]c1[c];146.0612:[c]1[c]c([c][c][C])[c]c([C])c1[O];149.0245:[c]1[c][c]c(c([C])c1[O])oc=O 204.078644244 CNP0366014 C12H12O3 83.0482:[C5H6O]+H+;87.0447:[C4H4O2+2H]+H+;91.0538:[C7H4+2H]+H+;95.0845:[C7H8+2H]+H+;109.0654:[C7H7O+H]+H+;125.0605:[C7H7O2+H]+H+;137.0603:[C8H7O2+H]+H+;146.0612:[C10H9O]+H+;149.0245:[C8H6O3-H]+ UHFFFAOYSA GNBLUSRSAGXTJN 84.38514691298087 83.0482_67.0;87.0447_48.8;91.0538_71.5;95.0845_64.7;109.0654_55.6;125.0605_51.1;137.0603_47.7;146.0612_45.4;149.0245_84.0 9 47 1029 1029_CNP0366014 0.9803569117593244 0.6412943117355276 InChI=1S/C12H12O3/c1-8-6-11(14)7-12(15-8)9-2-4-10(13)5-3-9/h2-6,12-13H,7H2,1H3 1156.0;708.0;2132.0;1520.0;1324.0;1268.0;708.0;1920.0;2120.0 2 83.0482:[C]([C])=[C]C([C])=O;87.0447:C([C])([C][C][O])=O;91.0538:[c]1[c]c([c][c][c]1)[C];109.0654:C([C])(=[C])O[C]([C])[c][c];111.0806:C([C])(=[C])O[C]([C])[c][c];125.0605:C1([C])=[C]C([C][C]([c])O1)=O;137.0603:[c]1[c]c([c][c]c1[O])[C]([C])[O];146.0612:[c]1[c]c([c][c][c]1)[C]OC([C])=[C];149.0245:[c]([c][c][C]([C][C]=O)[O])c([c])[O] 204.078644244 CNP0367597 C12H12O3 83.0482:[C5H6O]+H+;87.0447:[C4H4O2+2H]+H+;91.0538:[C7H4+2H]+H+;109.0654:[C7H8O]+H+;111.0806:[C7H8O+2H]+H+;125.0605:[C7H7O2+H]+H+;137.0603:[C8H8O2]+H+;146.0612:[C10H8O+H]+H+;149.0245:[C8H7O3-2H]+ UHFFFAOYSA STTXNQGVHWYOHI 84.10144267029246 83.0482_67.0;87.0447_48.8;91.0538_71.5;109.0654_55.6;111.0806_59.0;125.0605_51.1;137.0603_47.7;146.0612_45.4;149.0245_84.0 9 47 1029 1029_CNP0367597 0.960314563375139 0.6397205174732963 InChI=1S/C12H12O3/c1-12(14)15-11-9-7-5-3-2-4-6-8-10-13/h6-9,13H,10-11H2,1H3 360.0;448.0;612.0;448.0;908.0;937.0;1191.0 2 83.0482:C(#[C])[C]=[C][C][O];87.0447:[C]([C])OC([C])=O;91.0538:C(C#[C])#C[C]=[C][C];109.0654:C(#[C])[C]=[C][C]O[C][C];125.0605:C(#[C])[C]=[C][C]OC([C])=O;137.0603:C([C])#C[C]=[C][C]OC([C])=O;146.0612:C(C#C[C]=[C][C][O])#C[C]=[C][C] 204.078644244 CNP0114163 C12H12O3 83.0482:[C5H5O+H]+H+;87.0447:[C4H6O2]+H+;91.0538:[C7H4+2H]+H+;109.0654:[C7H7O+H]+H+;125.0605:[C7H7O2+H]+H+;137.0603:[C8H7O2+H]+H+;146.0612:[C10H9O]+H+ UHFFFAOYSA GIGGXKLEONLSKG 83.89505012088455 83.0482_67.0;87.0447_48.8;91.0538_71.5;109.0654_55.6;125.0605_51.1;137.0603_47.7;146.0612_45.4 7 47 1029 1029_CNP0114163 0.9543018769406946 0.6367552164613762 InChI=1S/C12H12O3/c1-7-8(2)12(13)15-11-6-9(14-3)4-5-10(7)11/h4-6H,1-3H3 1056.0;708.0;796.0;2396.0;2284.0;1932.0;2384.0;1324.0;1836.0 2 83.0482:[c]([C])c([C])c=O;87.0447:[c]([c][c]o)O[C];91.0538:c([C])([c][C])c([c])[c];95.0845:[c]([c])[c]c([C])[c][C];109.0654:[c]([c][c]O[C])[c][c][C];125.0605:[c]([C])c([C])c(=O)o[c][c];137.0603:c1([C])c([C])c(=O)o[c]c1[c];146.0612:[c]1[c]c([c][c]c1[c][c][C])O[C];149.0245:[c]1[c]c([c]c([c]1)oc=O)O[C] 204.078644244 CNP0398471 C12H12O3 83.0482:[C5H6O]+H+;87.0447:[C4H4O2+2H]+H+;91.0538:[C7H7]+;95.0845:[C7H8+2H]+H+;109.0654:[C7H8O]+H+;125.0605:[C7H7O2+H]+H+;137.0603:[C8H7O2+H]+H+;146.0612:[C10H9O]+H+;149.0245:[C8H6O3-H]+ UHFFFAOYSA JDNSAFIIOVPTOF 83.50617080527165 83.0482_67.0;87.0447_48.8;91.0538_71.5;95.0845_64.7;109.0654_55.6;125.0605_51.1;137.0603_47.7;146.0612_45.4;149.0245_84.0 9 47 1029 1029_CNP0398471 0.9875843016810059 0.633944146850681 InChI=1S/C12H12O3/c1-3-14-9-4-5-11-10(7-9)8(2)6-12(13)15-11/h4-7H,3H2,1-2H3 1056.0;1224.0;1044.0;1584.0;1932.0;708.0;1584.0;1936.0 2 83.0482:[C]([C])Oc([c])[c];91.0538:c([C])([c])c([c])[c][c];109.0654:[C]([C])Oc([c][c][c])[c];111.0806:[C]([C])O[c][c][c][c][C];125.0605:[C]([C])Oc([c][c][c]o)[c];137.0603:[C]([C])Oc1[c][c]c([c][c]1)o;146.0612:[c]1[c]c([c]c(c([C])[c])[c]1)O[C];149.0245:[c]1[c]c([c][c]c1oc=O)O[C] 204.078644244 CNP0063284 C12H12O3 83.0482:[C5H7O]+;91.0538:[C7H6]+H+;109.0654:[C7H8O]+H+;111.0806:[C7H9O+H]+H+;125.0605:[C7H8O2]+H+;137.0603:[C8H8O2]+H+;146.0612:[C10H9O]+H+;149.0245:[C8H5O3]+ UHFFFAOYSA CAJUPFPBROFVEL 83.13751790226013 83.0482_67.0;91.0538_71.5;109.0654_55.6;111.0806_59.0;125.0605_51.1;137.0603_47.7;146.0612_45.4;149.0245_84.0 8 47 1029 1029_CNP0063284 0.9774174526953475 0.6290229760195121 InChI=1S/C12H12O3/c1-7-5-8-3-4-9(13)12(15-2)11(8)10(14)6-7/h3-6,13-14H,1-2H3 1684.0;1224.0;1584.0;1324.0;2448.0;1784.0;2648.0;1324.0;2548.0 2 83.0482:c([C])([c])[c][c][O];87.0447:c([c])([c]O[C])[O];91.0538:c1([C])[c][c][c][c][c]1;109.0654:c([C])([c][c][c])[c][c][O];125.0605:[c]([C])[c]c([c][c]O[C])[O];129.0537:c([c])(c([c][c][O])O[C])[O];137.0603:[c]1[c]c([c])[c]c(c1[O])O[C];146.0612:c1([C])[c]c([c])c([c][c]1)[c]O[C];149.0245:[c]1[c]c([c])c([c][O])c(c1[O])[O] 204.078644244 CNP0333045 C12H12O3 83.0482:[C5H6O]+H+;87.0447:[C4H5O2+H]+H+;91.0538:[C7H4+2H]+H+;109.0654:[C7H7O+H]+H+;125.0605:[C7H8O2]+H+;129.0537:[C6H6O3+2H]+H+;137.0603:[C8H7O2+H]+H+;146.0612:[C10H8O+H]+H+;149.0245:[C8H5O3]+ UHFFFAOYSA DBTACUKZKRPCNL 82.49213939358725 83.0482_67.0;87.0447_48.8;91.0538_71.5;109.0654_55.6;125.0605_51.1;129.0537_158.9;137.0603_47.7;146.0612_45.4;149.0245_84.0 9 47 1029 1029_CNP0333045 0.9640850677850396 0.6266083177124397 InChI=1S/C12H12O3/c1-6(2)11-10(14)8-4-5-9(13)7(3)12(8)15-11/h4-5,13H,1-3H3 1944.0;708.0;808.0;2396.0;2296.0;1268.0;1324.0;2144.0;2284.0 2 83.0482:C([C])([C])=[C][C]=O;87.0447:c([C])([c][O])[c][O];91.0538:[c]1[c][c][c]c([C])[c]1;109.0654:C([C])([C])=[C]C([c][c])=O;111.0806:C([C])([C])=[C]O[c][c][C];125.0605:C([C])([C])=C(C([c][c])=O)[O];137.0603:C([C])([C])=C1C(c([c])[c]O1)=O;146.0612:C([C])([C])=[C]C(c([c])[c][c][C])=O;149.0245:[c]1[c]c([C]=O)c(c([C])c1[O])[O] 204.078644244 CNP0302808 C12H12O3 83.0482:[C5H6O]+H+;87.0447:[C4H4O2+2H]+H+;91.0538:[C7H4+2H]+H+;109.0654:[C7H6O+2H]+H+;111.0806:[C7H9O+H]+H+;125.0605:[C7H7O2+H]+H+;137.0603:[C8H7O2+H]+H+;146.0612:[C10H10O]+;149.0245:[C8H6O3-H]+ UHFFFAOYSA JGXZTJOAESABNX 82.17547317113004 83.0482_67.0;87.0447_48.8;91.0538_71.5;109.0654_55.6;111.0806_59.0;125.0605_51.1;137.0603_47.7;146.0612_45.4;149.0245_84.0 9 47 1029 1029_CNP0302808 0.9589635476310595 0.6192541487235085 InChI=1S/C12H12O3/c1-7(2)11-6-9-5-8(12(13)14)3-4-10(9)15-11/h3-5,11H,1,6H2,2H3,(H,13,14) 896.0;808.0;808.0;1256.0;2144.0;1651.0;1224.0;2284.0 2 83.0482:C(=[C])([C])[C]([C])[O];91.0538:[c]1[c][c][c]c([C])[c]1;95.0845:C(=[C])([C])[C][C][c][c];109.0654:C(=[C])([C])[C]1[C][c][c]O1;111.0806:C(=[C])([C])[C]([C])O[c][c];137.0603:[c]1[c]c([c]c([C])c1[O])[C][O];146.0612:[c]1[c][c][c]c2[C][C]([C]=[C])Oc12;149.0245:[c]1[c]c([c]c([C])c1[O])C(=O)[O] 204.078644244 CNP0235748 C12H12O3 83.0482:[C5H8O-H]+;91.0538:[C7H4+2H]+H+;95.0845:[C7H8+2H]+H+;109.0654:[C7H8O]+H+;111.0806:[C7H9O+H]+H+;137.0603:[C8H6O2+2H]+H+;146.0612:[C10H7O+2H]+H+;149.0245:[C8H6O3-H]+ UHFFFAOYSA PDOQMNZGRZWFOX 81.2110232917347 83.0482_67.0;91.0538_71.5;95.0845_64.7;109.0654_55.6;111.0806_59.0;137.0603_47.7;146.0612_45.4;149.0245_84.0 8 47 1029 1029_CNP0235748 0.9638591882972573 0.6119746503477363 InChI=1S/C12H12O3/c1-7-4-9(14-3)6-11-12(7)10(13)5-8(2)15-11/h4-6H,1-3H3 1156.0;1224.0;1056.0;2396.0;1584.0;1268.0;708.0;1572.0 2 83.0482:[c]([C])[c][c]O[C];87.0447:[c]([c][c]o)O[C];91.0538:c1([C])[c][c][c][c][c]1;109.0654:c([C])([c]c([c])O[C])[c];125.0605:[c]([C])[c]c([c][c]o)O[C];137.0603:c1([C])[c]c([c]c([c]1)o)O[C];146.0612:c1([C])[c][c][c]c([c]1)oc([C])[c];149.0245:[c]1[c]c([c]c(c1c=O)o)O[C] 204.078644244 CNP0195673 C12H12O3 83.0482:[C5H7O]+;87.0447:[C4H4O2+2H]+H+;91.0538:[C7H4+2H]+H+;109.0654:[C7H8O]+H+;125.0605:[C7H8O2]+H+;137.0603:[C8H8O2]+H+;146.0612:[C10H8O+H]+H+;149.0245:[C8H5O3]+ UHFFFAOYSA OEHFEOYDZHWBEM 80.25636596183939 83.0482_67.0;87.0447_48.8;91.0538_71.5;109.0654_55.6;125.0605_51.1;137.0603_47.7;146.0612_45.4;149.0245_84.0 8 47 1029 1029_CNP0195673 0.9746090268038919 0.5951586228469098 InChI=1S/C12H12O3/c1-12(2)7-6-8-9(11(13)14)4-3-5-10(8)15-12/h3-7H,1-2H3,(H,13,14) 796.0;808.0;972.0;2032.0;2144.0;2196.0;1224.0;1936.0 2 83.0482:[C](=[C])C([C])([C])[O];91.0538:[c][c][c][c][c][C]=[C];95.0845:[C](=[C][c][c])[C]([C])[C];109.0654:[C]1=[C][c][c]OC1([C])[C];111.0806:[c]([c])[c]OC([C])([C])[C];137.0603:[C](=[C][c][c]C(=O)[O])[C]([C])[C];146.0612:[c]1[c][c]c2c([C]=[C][C]([C])O2)[c]1;149.0245:[c]1[c][c]c(c([C])c1C(=O)[O])[O] 204.078644244 CNP0211793 C12H12O3 83.0482:[C5H8O-H]+;91.0538:[C7H5+H]+H+;95.0845:[C7H8+2H]+H+;109.0654:[C7H8O]+H+;111.0806:[C7H9O+H]+H+;137.0603:[C8H9O2]+;146.0612:[C10H8O+H]+H+;149.0245:[C8H5O3]+ UHFFFAOYSA NIJGYQOZSCMMDG 78.05105687532114 83.0482_67.0;91.0538_71.5;95.0845_64.7;109.0654_55.6;111.0806_59.0;137.0603_47.7;146.0612_45.4;149.0245_84.0 8 47 1029 1029_CNP0211793 0.9620602361114324 0.5813856000767271 InChI=1S/C12H12O3/c1-12(8-14)5-4-10-6-9(7-13)2-3-11(10)15-12/h2-7,14H,8H2,1H3 896.0;2384.0;808.0;972.0;1224.0;1520.0;1224.0;1784.0;2144.0 2 83.0482:[C](=[C])[C]([C])[C][O];87.0447:C([C])([C])([C][O])[O];91.0538:[c]1[c][c][c]c([C])[c]1;109.0654:[C]1=[C][c][c]OC1([C])[C];111.0806:[C](=[C][c][c])[C]([C])[C][O];115.0743:[c]([c])[c]O[C]([C])[C][O];125.0605:[C]1=[C][c][c]OC1([C])[C][O];137.0603:[C]1=[C][c]c([c])OC1([C])[C][O];146.0612:[c]1[c][c][c]c2[C]=[C][C]([C])Oc12 204.078644244 CNP0290174 C12H12O3 83.0482:[C5H8O-H]+;87.0447:[C4H7O2]+;91.0538:[C7H4+2H]+H+;109.0654:[C7H6O+2H]+H+;111.0806:[C7H8O+2H]+H+;115.0743:[C6H8O2+2H]+H+;125.0605:[C7H8O2]+H+;137.0603:[C8H9O2]+;146.0612:[C10H7O+2H]+H+ UHFFFAOYSA UNLCPKHCCDBTTN 76.24481742534323 83.0482_67.0;87.0447_48.8;91.0538_71.5;109.0654_55.6;111.0806_59.0;115.0743_70.4;125.0605_51.1;137.0603_47.7;146.0612_45.4 9 47 1029 1029_CNP0290174 0.9601648247619639 0.5812793220592773 InChI=1S/C12H12O3/c1-14-10-5-3-4-8-6-7-9(13)12(15-2)11(8)10/h3-7,13H,1-2H3 1784.0;1224.0;1684.0;1324.0;2448.0;2548.0;1324.0;2548.0 2 83.0482:[c][c][c][c]O[C];87.0447:c([c])([c]O[C])[O];109.0654:[c]([c][c][c]O[C])[c][c];125.0605:[c]([c])c([c][c]O[C])O[C];129.0537:[c]([c]O[C])c([c][O])O[C];137.0603:[c]1[c]c([c])[c]c(c1[O])O[C];146.0612:[c]1[c][c][c]c(c1[c][c])[c]O[C];149.0245:[c]1[c][c]c([c][O])c(c1[O])O[C] 204.078644244 CNP0204663 C12H12O3 83.0482:[C5H6O]+H+;87.0447:[C4H5O2+H]+H+;109.0654:[C7H7O+H]+H+;125.0605:[C7H8O2]+H+;129.0537:[C6H7O3+H]+H+;137.0603:[C8H7O2+H]+H+;146.0612:[C10H7O+2H]+H+;149.0245:[C8H6O3-H]+ UHFFFAOYSA LBRYEFANWPVRTK 76.2308797770153 83.0482_67.0;87.0447_48.8;109.0654_55.6;125.0605_51.1;129.0537_158.9;137.0603_47.7;146.0612_45.4;149.0245_84.0 8 47 1029 1029_CNP0204663 0.9596396846786988 0.5765068755726559 InChI=1S/C12H12O3/c1-7-3-8(2)12-9(5-11(13)14)6-15-10(12)4-7/h3-4,6H,5H2,1-2H3,(H,13,14) 348.0;2548.0;1572.0;2298.0;1803.0;2548.0;2067.0;1967.0 2 83.0482:[c]([C])[c][c]o[c];87.0447:[c]([C][C][O])[c]o;91.0538:[c]1[c]c([C])[c][c][c]1;109.0654:c([C])([c][c][C])[c][c]o;125.0605:c([C])([c])[c][c][C]C(=O)[O];137.0603:[c]([C])c1c([C][C][O])[c]o[c]1;146.0612:c1([C])[c]c([C])c2[c][c]oc2[c]1;149.0245:[c][c]c1[c]c([C]C(=O)[O])[c]o1 204.078644244 CNP0278410 C12H12O3 83.0482:[C5H5O+H]+H+;87.0447:[C4H4O2+2H]+H+;91.0538:[C7H5+H]+H+;109.0654:[C7H8O]+H+;125.0605:[C7H7O2+H]+H+;137.0603:[C8H7O2+H]+H+;146.0612:[C10H9O]+H+;149.0245:[C8H5O3]+ UHFFFAOYSA AQIAZHNIQWVFEH 75.60500546744063 83.0482_67.0;87.0447_48.8;91.0538_71.5;109.0654_55.6;125.0605_51.1;137.0603_47.7;146.0612_45.4;149.0245_84.0 8 47 1029 1029_CNP0278410 0.9528693008266274 0.5754668711644622 InChI=1S/C12H12O3/c1-2-3-4-5-9-6-10(14)7-12(15)11(9)8-13/h2-8,14-15H,1H3 1572.0;1772.0;712.0;1324.0;1772.0;896.0;1772.0 2 83.0482:[C](=[C])[c][c][c][O];91.0538:[C]([C])=[C][C]=[C][c][c];109.0654:[C](=[C])[C]=[C][c][c][c][O];125.0605:[C](=[C])[c][c]c([c][c][O])[O];137.0603:[C](=[C])c1[c]c([c]c([c]1)[O])[O];146.0612:[C]([C])=[C][C]=[C]c([c]c([c])[O])[c];149.0245:c1([C])[c]c([c]c(c1[C]=O)[O])[O] 204.078644244 CNP0251480 C12H12O3 83.0482:[C5H4O+2H]+H+;91.0538:[C7H8-H]+;109.0654:[C7H6O+2H]+H+;125.0605:[C7H6O2+2H]+H+;137.0603:[C8H6O2+2H]+H+;146.0612:[C10H10O]+;149.0245:[C8H6O3-H]+ UHFFFAOYSA OCJOUESZDWTZOX 75.46861587297215 83.0482_67.0;91.0538_71.5;109.0654_55.6;125.0605_51.1;137.0603_47.7;146.0612_45.4;149.0245_84.0 7 47 1029 1029_CNP0251480 0.9550286233116237 0.5670199956638393 InChI=1S/C12H12O3/c1-7(2)11-9-6-8(14-3)4-5-10(9)15-12(11)13/h4-6H,1-3H3 1056.0;708.0;796.0;2284.0;1932.0;1324.0;2032.0 2 83.0482:C([C])([C])=[C][C]=O;91.0538:C([C])([C])=[C][c][c][c];109.0654:C([C])([C])=[C][c]c([c])[O];125.0605:C([C])([C])=[C]C(=O)O[c][c];137.0603:C([C])([C])=C1[c]c([c])OC1=O;146.0612:[c]1[c]c([c]c([c]1)[C]=[C][C])O[C];149.0245:[c]1[c]c([c][c]c1O[C]=O)O[C] 204.078644244 CNP0288951 C12H12O3 83.0482:[C5H6O]+H+;91.0538:[C7H7]+;109.0654:[C7H7O+H]+H+;125.0605:[C7H7O2+H]+H+;137.0603:[C8H7O2+H]+H+;146.0612:[C10H9O]+H+;149.0245:[C8H6O3-H]+ UHFFFAOYSA WOLQUKSJQUNZOM 74.36086487213106 83.0482_67.0;91.0538_71.5;109.0654_55.6;125.0605_51.1;137.0603_47.7;146.0612_45.4;149.0245_84.0 7 47 1029 1029_CNP0288951 0.953439807609278 0.559152348284637 InChI=1S/C12H12O3/c1-2-3-10-8-9(4-6-11(10)13)5-7-12(14)15/h2,4-8,13H,1,3H2,(H,14,15) 612.0;1224.0;1672.0;1772.0;1572.0;1672.0;896.0 2 83.0482:[C](=[C])[C][c][c][O];91.0538:[C](=[C])[C][c][c][c][c];109.0654:[c]1[c][c][c]c([C])c1[O];125.0605:[C](=[C][c][c][c][C])C(=O)[O];137.0603:[C](=[C]c([c])[c][c][C])C(=O)[O];146.0612:[C](=[C])[C]c1[c]c([c][c]c1[O])[C];149.0245:[C](=[C][c][c][c]c([c])[O])C(=O)[O] 204.078644244 CNP0256349 C12H12O3 83.0482:[C5H6O]+H+;91.0538:[C7H7]+;109.0654:[C7H6O+2H]+H+;125.0605:[C7H6O2+2H]+H+;137.0603:[C8H7O2+H]+H+;146.0612:[C10H10O]+;149.0245:[C8H6O3-H]+ UHFFFAOYSA MAYTXVQHJNLZKO 73.32907574987709 83.0482_67.0;91.0538_71.5;109.0654_55.6;125.0605_51.1;137.0603_47.7;146.0612_45.4;149.0245_84.0 7 47 1029 1029_CNP0256349 0.9537100900754658 0.5539575725903144 InChI=1S/C12H12O3/c1-6-3-9-8(5-7(2)11(9)13)10(4-6)12(14)15/h3-4,7H,5H2,1-2H3,(H,14,15) 896.0;1572.0;1144.0;1672.0;1244.0;1572.0;1324.0 2 83.0482:[C]([C])([C])C([c])=O;91.0538:c1([C])[c][c][c][c][c]1;109.0654:[C]1([C])[C][c]c([c])C1=O;125.0605:[c]([C])[c]c([c][C])C(=O)[O];137.0603:c([C])([c])[c]c([c][C])C(=O)[O];146.0612:[c]1[c]c2c([C][C]([C])C2=O)[c][c]1;149.0245:[c]1[c]c([c]c([c]1)C(=O)[O])[C]=O 204.078644244 CNP0185451 C12H12O3 83.0482:[C5H6O]+H+;91.0538:[C7H4+2H]+H+;109.0654:[C7H7O+H]+H+;125.0605:[C7H7O2+H]+H+;137.0603:[C8H8O2]+H+;146.0612:[C10H7O+2H]+H+;149.0245:[C8H3O3+H]+H+ UHFFFAOYSA ASNYCVAGBSOWNP 72.64781580066789 83.0482_67.0;91.0538_71.5;109.0654_55.6;125.0605_51.1;137.0603_47.7;146.0612_45.4;149.0245_84.0 7 47 1029 1029_CNP0185451 0.950614620434645 0.5536503918143998 InChI=1S/C12H12O3/c1-7-8(2)15-11-6-9(14-3)4-5-10(11)12(7)13/h4-6H,1-3H3 1156.0;708.0;808.0;2396.0;1836.0;1324.0;2020.0 2 83.0482:c([C])([c][C])c=O;87.0447:[c]([c][c]o)O[C];109.0654:[c]([C])c([C])o[c][c][c];125.0605:[c]([C])o[c][c]c([c])O[C];137.0603:c1([C])c([C])o[c]c([c])c1=O;146.0612:[c]1[c][c][c]c([c]1)oc([C])[c][C];149.0245:[c]1[c]c([c]c(c1c=O)o)O[C] 204.078644244 CNP0434289 C12H12O3 83.0482:[C5H6O]+H+;87.0447:[C4H4O2+2H]+H+;109.0654:[C7H7O+H]+H+;125.0605:[C7H8O2]+H+;137.0603:[C8H7O2+H]+H+;146.0612:[C10H8O+H]+H+;149.0245:[C8H6O3-H]+ UHFFFAOYSA SZHIVDBQPBRRLY 72.60753110463638 83.0482_67.0;87.0447_48.8;109.0654_55.6;125.0605_51.1;137.0603_47.7;146.0612_45.4;149.0245_84.0 7 47 1029 1029_CNP0434289 0.968278796311804 0.5447243290363104 InChI=1S/C12H12O3/c1-15-12(14)5-3-2-4-10-6-8-11(13)9-7-10/h2-9,13H,1H3 348.0;1324.0;448.0;1324.0;1172.0;1224.0;1772.0 2 83.0482:[c]([c])c([c][c])[O];87.0447:[C](=[C])C(=O)O[C];91.0538:[c]1[c]c([C])[c][c][c]1;109.0654:[C](=[C])[c][c][c]c([c])[O];125.0605:[C]([C]=[C][c])=[C]C(=O)O[C];137.0603:[C]([C]=[C][c][c])=[C]C(=O)O[C];146.0612:[C]([C]=[C]c1[c][c]c([c][c]1)[O])=[C] 204.078644244 CNP0255075 C12H12O3 83.0482:[C5H5O+H]+H+;87.0447:[C4H5O2+H]+H+;91.0538:[C7H4+2H]+H+;109.0654:[C7H6O+2H]+H+;125.0605:[C7H7O2+H]+H+;137.0603:[C8H8O2]+H+;146.0612:[C10H9O]+H+ UHFFFAOYSA FNEKGFUDTMZXKA 71.43693791011495 83.0482_67.0;87.0447_48.8;91.0538_71.5;109.0654_55.6;125.0605_51.1;137.0603_47.7;146.0612_45.4 7 47 1029 1029_CNP0255075 0.9551128259972619 0.5323783476377295 InChI=1S/C12H12O3/c1-12(2)6-5-8-7-9(11(13)14)3-4-10(8)15-12/h3-7H,1-2H3,(H,13,14) 796.0;808.0;972.0;2032.0;2144.0;1224.0;1672.0 2 83.0482:[C](=[C])C([C])([C])[O];91.0538:[c]([c])[c]c([C]=[C])[c];95.0845:[C](=[C][c][c])[C]([C])[C];109.0654:[C]1=[C][c][c]OC1([C])[C];111.0806:[C](=[C])C([C])([C])O[c][c];146.0612:[c]1[c][c][c]c2[C]=[C][C]([C])Oc12;149.0245:[c]1[c]c([c]c([C])c1[O])C([O])=O 204.078644244 CNP0291328 C12H12O3 83.0482:[C5H8O-H]+;91.0538:[C7H5+H]+H+;95.0845:[C7H8+2H]+H+;109.0654:[C7H8O]+H+;111.0806:[C7H9O+H]+H+;146.0612:[C10H8O+H]+H+;149.0245:[C8H5O3]+ UHFFFAOYSA AXICIBPYBONRSP 69.81784535338967 83.0482_67.0;91.0538_71.5;95.0845_64.7;109.0654_55.6;111.0806_59.0;146.0612_45.4;149.0245_84.0 7 47 1029 1029_CNP0291328 0.9561280350100275 0.5238577654298816 InChI=1S/C12H12O3/c1-12(2,14)11-6-9-5-8(7-13)3-4-10(9)15-11/h3-7,14H,1-2H3 2648.0;1584.0;1455.0;1355.0;1224.0;1903.0;1224.0;1784.0;2679.0 2 83.0482:[c]([c])C([C])([C])[O];87.0447:C([C])([C])([c]o)[O];91.0538:[c]1[c][c][c]c([c])[c]1;109.0654:[c]1[c]c([C]([C])[C])o[c]1;111.0806:[c]([c])[c][c]C([C])([C])[O];115.0743:[c]([c])o[c]C([C])([C])[O];125.0605:[c]1[c]c(C([C])([C])[O])o[c]1;137.0603:[c]1[c]c(C([C])([C])[O])oc1[c];146.0612:[c]([c])c1c([c])[c]c([C]([C])[C])o1 204.078644244 CNP0313897 C12H12O3 83.0482:[C5H8O-H]+;87.0447:[C4H7O2]+;91.0538:[C7H4+2H]+H+;109.0654:[C7H6O+2H]+H+;111.0806:[C7H9O+H]+H+;115.0743:[C6H8O2+2H]+H+;125.0605:[C7H8O2]+H+;137.0603:[C8H9O2]+;146.0612:[C10H9O]+H+ UHFFFAOYSA AUICRIQYGBSWOB 68.70042821283914 83.0482_67.0;87.0447_48.8;91.0538_71.5;109.0654_55.6;111.0806_59.0;115.0743_70.4;125.0605_51.1;137.0603_47.7;146.0612_45.4 9 47 1029 1029_CNP0313897 0.9481028443811131 0.4843694489770856 InChI=1S/C12H12O3/c1-9(13)8-12(15)7-4-10-2-5-11(14)6-3-10/h2-8,14-15H,1H3 908.0;1172.0;448.0;1324.0;1172.0;1224.0;1772.0 2 83.0482:C([C])([C]=[C][C])=O;87.0447:C([C])([C]=[C][O])=O;91.0538:[c]1[c]c([c][c][c]1)[C];109.0654:[c][c][c][C]=[C]C(=[C])[O];125.0605:[C](=[C][c])C(=[C]C([C])=O)[O];137.0603:[C](=[C][c][c])C(=[C]C([C])=O)[O];146.0612:[c]1[c]c([c][c][c]1)[C]=[C]C(=[C])[O] 204.078644244 CNP0159323 C12H12O3 83.0482:[C5H4O+2H]+H+;87.0447:[C4H5O2+H]+H+;91.0538:[C7H4+2H]+H+;109.0654:[C7H6O+2H]+H+;125.0605:[C7H7O2+H]+H+;137.0603:[C8H8O2]+H+;146.0612:[C10H7O+2H]+H+ UHFFFAOYSA IWINXMWZYVGFKC 63.52180067548655 83.0482_67.0;87.0447_48.8;91.0538_71.5;109.0654_55.6;125.0605_51.1;137.0603_47.7;146.0612_45.4 7 47 1029 1029_CNP0159323 0.9478915330582699 0.4819447322480465 InChI=1S/C12H12O3/c1-9(13)8-12(15)7-4-10-2-5-11(14)6-3-10/h2-7,14H,8H2,1H3 908.0;1324.0;448.0;1324.0;1172.0;1224.0;1772.0 2 83.0482:[c]([c])c([c][c])[O];87.0447:C([C])([C][C]=O)=O;91.0538:[c]1[c]c([c][c][c]1)[C];109.0654:[c][c][c][C]=[C]C([C])=O;125.0605:[C](=[C][c])C([C]C([C])=O)=O;137.0603:[C](=[C][c][c])C([C]C([C])=O)=O;146.0612:[c]1[c]c([c][c][c]1)[C]=[C]C([C])=O 204.078644244 CNP0250085 C12H12O3 83.0482:[C5H5O+H]+H+;87.0447:[C4H5O2+H]+H+;91.0538:[C7H4+2H]+H+;109.0654:[C7H6O+2H]+H+;125.0605:[C7H7O2+H]+H+;137.0603:[C8H8O2]+H+;146.0612:[C10H7O+2H]+H+ UHFFFAOYSA ZSEPUIQKPYEGEY 63.20381535853104 83.0482_67.0;87.0447_48.8;91.0538_71.5;109.0654_55.6;125.0605_51.1;137.0603_47.7;146.0612_45.4 7 47 1029 1029_CNP0250085 0.9441033791622366 0.4704154471967547 InChI=1S/C12H12O3/c1-14-10-7-6-9(13)12-8(10)4-3-5-11(12)15-2/h3-7,13H,1-2H3 1784.0;1224.0;1684.0;2648.0;1936.0;1324.0;1936.0 2 83.0482:[c][c][c][c]O[C];87.0447:[c]([c][O])[c]O[C];109.0654:[c]([c])[c]c([c][c])O[C];125.0605:[c]([c])c([c]c([c])[O])O[C];137.0603:[c]1[c]c([c]c([c])c1O[C])[O];146.0612:[c]1[c][c]c([c]c1[c][c][c])O[C];149.0245:[c]1[c]c(c([c]c1[O])[c]O[C])[O] 204.078644244 CNP0261790 C12H12O3 83.0482:[C5H6O]+H+;87.0447:[C4H4O2+2H]+H+;109.0654:[C7H7O+H]+H+;125.0605:[C7H7O2+H]+H+;137.0603:[C8H7O2+H]+H+;146.0612:[C10H7O+2H]+H+;149.0245:[C8H6O3-H]+ UHFFFAOYSA MMBZMGUCDXYLBU 61.691827043608086 83.0482_67.0;87.0447_48.8;109.0654_55.6;125.0605_51.1;137.0603_47.7;146.0612_45.4;149.0245_84.0 7 47 1029 1029_CNP0261790 0.9462282031008683 0.4579075724613388 InChI=1S/C12H12O3/c1-4-8-10(13-2)7-11-9(5-6-15-11)12(8)14-3/h4-7H,1H2,2-3H3 1915.0;1224.0;1684.0;1224.0;1324.0;1784.0 2 83.0482:[C](=[C])[c][c]O[C];109.0654:[C](=[C])c([c][c])[c]O[C];125.0605:[C](=[C])c([c]O[C])[c]O[C];137.0603:[C](=[C])c(c([c])O[C])[c]O[C];146.0612:[C](=[C])c1[c][c][c]c([c])c1O[C];149.0245:[c]1[c]c(c([c][c][O])o1)[c]O[C] 204.078644244 CNP0127838 C12H12O3 83.0482:[C5H6O]+H+;109.0654:[C7H6O+2H]+H+;125.0605:[C7H9O2]+;137.0603:[C8H10O2-H]+;146.0612:[C10H7O+2H]+H+;149.0245:[C8H6O3-H]+ UHFFFAOYSA DJTVRBJOMCDZFQ 60.05150326287634 83.0482_67.0;109.0654_55.6;125.0605_51.1;137.0603_47.7;146.0612_45.4;149.0245_84.0 6 47 1029 1029_CNP0127838 0.9478258722718258 0.425445552717171 InChI=1S/C12H12O3/c13-9-11-7-2-1-5-10(11)6-3-4-8-12(14)15/h1-8,13H,9H2,(H,14,15) 612.0;1191.0;808.0;1324.0;448.0 2 83.0482:[C]([C]=[C])=[C][C][O];91.0538:[c]1[c][c][c]c([c]1)[C];109.0654:[c]1[c][c][c]c([c]1)[C][O];137.0603:[C]([C]=[C][c][c][c])=[C]C([O])=O;146.0612:[c]1[c][c]c([C]=[C][C])c([c]1)[C][O] 204.078644244 CNP0351460 C12H12O3 83.0482:[C5H5O+H]+H+;91.0538:[C7H5+H]+H+;109.0654:[C7H7O+H]+H+;137.0603:[C8H7O2+H]+H+;146.0612:[C10H10O]+ UHFFFAOYSA ZARZVGZUTZDJCT 55.79432735703121 83.0482_67.0;91.0538_71.5;109.0654_55.6;137.0603_47.7;146.0612_45.4 5 47 1029 1029_CNP0351460 0.9377394773906609 0.3862253136065856 InChI=1S/C12H12O3/c1-14-10-5-3-4-8-9(13)6-7-11(15-2)12(8)10/h3-7,13H,1-2H3 1784.0;1224.0;1684.0;2448.0;1324.0 2 83.0482:[c][c][c][c]O[C];125.0605:c([c])([c]c([c])O[C])O[C];137.0603:[c]1[c]c(c([c])[c]c1O[C])[O];146.0612:[c]1[c][c][c]c([c]1)c([c][c])O[C];149.0245:[c]1[c]c([c]c([c][O])c1O[C])[O] 204.078644244 CNP0306128 C12H12O3 83.0482:[C5H6O]+H+;125.0605:[C7H8O2]+H+;137.0603:[C8H7O2+H]+H+;146.0612:[C10H7O+2H]+H+;149.0245:[C8H6O3-H]+ UHFFFAOYSA RZALGXFYOJDZQD 50.65085636296075 83.0482_67.0;125.0605_51.1;137.0603_47.7;146.0612_45.4;149.0245_84.0 5 47 1029 1029_CNP0306128 0.936646834714168 0.3659925581516547 InChI=1S/C12H12O3/c1-14-11-8-9(3-2-5-13)7-10-4-6-15-12(10)11/h2-4,6-8,13H,5H2,1H3 1784.0;1224.0;2648.0;1224.0;1324.0;1672.0 2 83.0482:[C](=[C][C][O])[c][c];87.0447:[c]([c]O[C])o[c];109.0654:[C](=[C])c([c])[c][c]O[C];125.0605:[C](=[C][C][O])[c][c][c]O[C];137.0603:[c]1[c]c([c])c(c([c])O[C])o1;146.0612:[C](=[C][C])c([c]c1[c][c]o[c]1)[c] 204.078644244 CNP0197783 C12H12O3 83.0482:[C5H6O]+H+;87.0447:[C4H4O2+2H]+H+;109.0654:[C7H7O+H]+H+;125.0605:[C7H9O2]+;137.0603:[C8H7O2+H]+H+;146.0612:[C10H7O+2H]+H+ UHFFFAOYSA NMQOOBMDIGBWOU 47.99746634870991 83.0482_67.0;87.0447_48.8;109.0654_55.6;125.0605_51.1;137.0603_47.7;146.0612_45.4 6 47 1029 1029_CNP0197783 0.9349436145092269 1.0 InChI=1S/C13H12O3/c14-13(12-7-4-9-15-12)16-10-8-11-5-2-1-3-6-11/h1-7,9H,8,10H2 1191.0;460.0;1191.0 2 111.0441:[c]1[c][c]oc1[C]O[C];123.0807:[c]1[c][c][c]c([c]1)[C][C][O];125.0585:[c]1[c][c]oc1[C]O[C][C] 216.078644244 CNP0022222 C13H12O3 111.0441:[C6H5O2+H]+H+;123.0807:[C8H9O+H]+H+;125.0585:[C7H7O2+H]+H+ UHFFFAOYSA QKPSYARWSBJEDY 98.38222359146653 111.0441_368.9;123.0807_399.6;125.0585_322.8 3 16 520 520_CNP0022222 1.0 0.89273259102988 InChI=1S/C13H12O3/c1-10-13(12(14)7-8-15-10)16-9-11-5-3-2-4-6-11/h2-8H,9H2,1H3 460.0;2132.0;1168.0 2 111.0441:[c]1[c]c([c]c([C])o1)=O;123.0807:[c]([c])c([c])[C]O[c][c][C];125.0585:[c][c]c(c([c][C])O[C])=O 216.078644244 CNP0071053 C13H12O3 111.0441:[C6H5O2+H]+H+;123.0807:[C8H8O+2H]+H+;125.0585:[C7H7O2+H]+H+ UHFFFAOYSA LQDVCPYRCOKNMV 87.8290173780909 111.0441_368.9;123.0807_399.6;125.0585_322.8 3 16 520 520_CNP0071053 0.936142319376158 0.8868231733491428 InChI=1S/C13H12O3/c1-2-3-5-9-8-11-10(13(15)16-9)6-4-7-12(11)14/h3-8,14H,2H2,1H3 960.0;1684.0;696.0 2 111.0441:[C]([C])[C]=[C][c]oc=O;123.0807:[C]([C])[C]=[C][c][c][c][c][O];125.0585:[C]([C])[C]=[C]c([c])oc=O 216.078644244 CNP0188366 C13H12O3 111.0441:[C6H7O2]+;123.0807:[C8H9O+H]+H+;125.0585:[C7H8O2]+H+ UHFFFAOYSA QBZHMYUXUVZDQT 87.24763572652925 111.0441_368.9;123.0807_399.6;125.0585_322.8 3 16 520 520_CNP0188366 0.9522623784922154 0.8594776325352691 InChI=1S/C13H12O3/c1-2-3-6-10-8-9-5-4-7-11(14)12(9)13(15)16-10/h3-8,14H,2H2,1H3 960.0;2132.0;696.0 2 111.0441:[C]([C])[C]=[C][c]oc=O;123.0807:[C]([C])[C]=[C]c([c][c][c])o;125.0585:[C]([C])[C]=[C]c([c])oc=O 216.078644244 CNP0267545 C13H12O3 111.0441:[C6H7O2]+;123.0807:[C8H8O+2H]+H+;125.0585:[C7H8O2]+H+ UHFFFAOYSA KIVJBPPONQCANS 84.55732061594915 111.0441_368.9;123.0807_399.6;125.0585_322.8 3 16 520 520_CNP0267545 0.943661553632186 0.8232900776714569 InChI=1S/C13H12O3/c14-11-8-4-7-10(15-11)13-12(16-13)9-5-2-1-3-6-9/h1-6,8,10,12-13H,7H2 708.0;2132.0;1168.0 2 111.0441:[C]1[C]=[C]C(=O)O[C]1[C];123.0807:[c]([c])c([c])[C]1[C]([C][C])O1;125.0585:[C]([C]=[C][C]=O)[C][C]1[C]O1 216.078644244 CNP0295606 C13H12O3 111.0441:[C6H6O2]+H+;123.0807:[C8H8O+2H]+H+;125.0585:[C7H7O2+H]+H+ UHFFFAOYSA GMKNQTQLCWOLSD 80.99710850210911 111.0441_368.9;123.0807_399.6;125.0585_322.8 3 16 520 520_CNP0295606 0.8986554140352895 0.8187723547680972 InChI=1S/C13H12O3/c14-9-5-6-11-10(7-9)12(15)13(16-11)8-3-1-2-4-8/h5-7,14H,1-4H2 1404.0;2020.0;708.0 2 111.0441:[C]([C])C([C])=C([C]=O)[O];123.0807:[C]([C])C([C][C])=[C]O[c][c];125.0585:[C]1[C][C]C([C]1)=C([C]=O)[O] 216.078644244 CNP0042150 C13H12O3 111.0441:[C6H6O2]+H+;123.0807:[C8H9O+H]+H+;125.0585:[C7H8O2]+H+ UHFFFAOYSA MLCCBUAFUVHHQM 80.55264487730649 111.0441_368.9;123.0807_399.6;125.0585_322.8 3 16 520 520_CNP0042150 0.9488906511590206 0.8187723547680972 InChI=1S/C13H12O3/c14-9-5-6-10-11(7-9)16-13(12(10)15)8-3-1-2-4-8/h5-7,14H,1-4H2 1404.0;2020.0;708.0 2 111.0441:[C]([C])C([C])=C([C]=O)[O];123.0807:[C]([C])C([C][C])=[C]O[c][c];125.0585:[C]1[C][C]C([C]1)=C([C]=O)[O] 216.078644244 CNP0116977 C13H12O3 111.0441:[C6H6O2]+H+;123.0807:[C8H9O+H]+H+;125.0585:[C7H8O2]+H+ UHFFFAOYSA ZALBXHZLDCZREA 80.55264487730649 111.0441_368.9;123.0807_399.6;125.0585_322.8 3 16 520 520_CNP0116977 0.9492261858078691 0.8139083859856866 InChI=1S/C13H12O3/c1-15-12-8-4-5-9-13(12)16-11-7-3-2-6-10(11)14/h2-9,14H,1H3 460.0;460.0 2 111.0441:[c]1[c][c]c(c([c]1)[O])[O];125.0585:[c]1[c][c]c(c([c]1)[O])O[C] 216.078644244 CNP0292808 C13H12O3 111.0441:[C6H5O2+H]+H+;125.0585:[C7H7O2+H]+H+ UHFFFAOYSA OHMCFTVLHBWELH 80.07411681301346 111.0441_368.9;125.0585_322.8 2 16 520 520_CNP0292808 0.8863737827930601 0.7952503464246912 InChI=1S/C13H12O3/c1-2-5-11(14)12-8-9-6-3-4-7-10(9)13(15)16-12/h2-8,11,14H,1H3 808.0;2132.0;1256.0 2 111.0441:[C]([C])=[C][C](c([c])o)[O];123.0807:[C]([C])=[C][C]([c][c][c][c])[O];125.0585:[C]([C])=[C][C]c([c])oc=O 216.078644244 CNP0115187 C13H12O3 111.0441:[C6H8O2-H]+;123.0807:[C8H8O+2H]+H+;125.0585:[C7H6O2+2H]+H+ UHFFFAOYSA DOFQFVGUGAGBMD 78.23849739314518 111.0441_368.9;123.0807_399.6;125.0585_322.8 3 16 520 520_CNP0115187 0.8920985363017826 0.7952503464246912 InChI=1S/C13H12O3/c1-9(14)6-7-11-8-10-4-2-3-5-12(10)13(15)16-11/h2-9,14H,1H3 808.0;2132.0;1256.0 2 111.0441:[C](=[C][C]([C])[O])c([c])o;123.0807:[C](=[C][C]([C])[O])[c][c][c][c];125.0585:[C](=[C][C][C])c([c])oc=O 216.078644244 CNP0304155 C13H12O3 111.0441:[C6H8O2-H]+;123.0807:[C8H8O+2H]+H+;125.0585:[C7H6O2+2H]+H+ UHFFFAOYSA DTXUIAMWHHGGPB 78.23849739314518 111.0441_368.9;123.0807_399.6;125.0585_322.8 3 16 520 520_CNP0304155 0.8889569503094679 0.7803707363761583 InChI=1S/C13H12O3/c1-2-10-12(15-10)11-7-8-5-3-4-6-9(8)13(14)16-11/h3-7,10,12H,2H2,1H3 808.0;2132.0;1416.0 2 111.0441:[C]([C])[C]1[C](c([c])o)O1;123.0807:[C]([C])[C]1[C]([c][c][c][c])O1;125.0585:[C]([C])[C][C]c([c])oc=O 216.078644244 CNP0238680 C13H12O3 111.0441:[C6H8O2-H]+;123.0807:[C8H8O+2H]+H+;125.0585:[C7H8O2]+H+ UHFFFAOYSA VNEONZFLGNRQJT 76.77460827039658 111.0441_368.9;123.0807_399.6;125.0585_322.8 3 16 520 520_CNP0238680 0.876204454161253 0.778434398658062 InChI=1S/C13H12O3/c14-11(8-5-6-8)7-12-9-3-1-2-4-10(9)13(15)16-12/h1-4,8,12H,5-7H2 808.0;2132.0;1439.0 2 111.0441:[C]1[C][C]1C([C][C][O])=O;123.0807:[C]1[C][C]1C([C][C][c][c])=O;125.0585:[C]1[C][C]1[C][C][C]O[C]=O 216.078644244 CNP0169681 C13H12O3 111.0441:[C6H8O2-H]+;123.0807:[C8H8O+2H]+H+;125.0585:[C7H8O2]+H+ UHFFFAOYSA XJUVIDFXJHCFCG 76.58410706006624 111.0441_368.9;123.0807_399.6;125.0585_322.8 3 16 520 520_CNP0169681 0.8758457315978148 0.7703415577851859 InChI=1S/C13H12O3/c14-11-7-9-13(15)16-12(11)8-6-10-4-2-1-3-5-10/h1-9,11-12,14H 1056.0;2132.0;1168.0 2 111.0441:[C](=[C])[C]([C]([C]=[C])[O])[O];123.0807:[c]([c])c([c])[C]=[C][C][C][O];125.0585:[C](=[C])[C][C]([C]=[C][C]=O)[O] 216.078644244 CNP0078909 C13H12O3 111.0441:[C6H7O2]+;123.0807:[C8H8O+2H]+H+;125.0585:[C7H7O2+H]+H+ UHFFFAOYSA WTKDFCHQROYLGC 75.78791537982079 111.0441_368.9;123.0807_399.6;125.0585_322.8 3 16 520 520_CNP0078909 0.8776871628862553 0.7592512149873726 InChI=1S/C13H12O3/c1-7-3-9-5-10(14)6-12-13(9)11(15-7)4-8(2)16-12/h4-7H,3H2,1-2H3 1492.0;1404.0;1404.0 2 111.0441:c([C])([c])o[c][c]c=O;123.0807:[C]([C])([C])Oc([c][c][C])[c];125.0585:[C]([C])Oc([c]c([C])o)[c] 216.078644244 CNP0408621 C13H12O3 111.0441:[C6H5O2+H]+H+;123.0807:[C8H10O]+H+;125.0585:[C7H8O2]+H+ UHFFFAOYSA FSDVTWRZVXYMTO 74.6968227949803 111.0441_368.9;123.0807_399.6;125.0585_322.8 3 16 520 520_CNP0408621 0.8616987552548379 0.7432064720559922 InChI=1S/C13H12O3/c14-11-9-7-5-3-1-2-4-6-8-10-13(16)12-15/h7-10,13-16H,11-12H2 348.0;937.0 2 111.0441:C(#[C])[C]=[C][C]([C][O])[O];125.0585:C([C])#C[C]=[C][C]([C][O])[O] 216.078644244 CNP0246888 C13H12O3 111.0441:[C6H7O2]+;125.0585:[C7H7O2+H]+H+ UHFFFAOYSA HRBLMIJITJUEFW 73.11830530843764 111.0441_368.9;125.0585_322.8 2 16 520 520_CNP0246888 0.8244017853003678 0.7398985847946844 InChI=1S/C13H12O3/c1-7-11(14)6-5-9-8-3-2-4-10(8)13(15)16-12(7)9/h5-6,14H,2-4H2,1H3 708.0;2284.0;2284.0 2 111.0441:[C]1[C][C]c([c]1)c(=O)o;123.0807:[C]([C][C])[c][c][c][c][c][O];125.0585:[C]([C])[c]c(=O)o[c][c][C] 216.078644244 CNP0366673 C13H12O3 111.0441:[C6H6O2]+H+;123.0807:[C8H9O+H]+H+;125.0585:[C7H7O2+H]+H+ UHFFFAOYSA SHBJLOJHVCESJC 72.7928680042803 111.0441_368.9;123.0807_399.6;125.0585_322.8 3 16 520 520_CNP0366673 0.8899262626526803 0.7353158782510617 InChI=1S/C13H12O3/c1-10(15)4-6-12-9-11(3-2-8-14)5-7-13(12)16/h2-9,16H,1H3 1224.0;2167.0;1324.0 2 111.0441:[C](=[C]C([C])=O)[c][c][O];123.0807:[C](=[C][C][C])c([c])c([c])[O];125.0585:[C](=[C]C([C])=O)[c]c([c])[O] 216.078644244 CNP0304231 C13H12O3 111.0441:[C6H6O2]+H+;123.0807:[C8H8O+2H]+H+;125.0585:[C7H7O2+H]+H+ UHFFFAOYSA YGDHGTJERWVRJC 72.34201114445153 111.0441_368.9;123.0807_399.6;125.0585_322.8 3 16 520 520_CNP0304231 0.8763087835268037 0.7344253789080437 InChI=1S/C13H12O3/c1-7-9-4-5-16-13(15)10(9)6-8-2-3-11(14)12(7)8/h6H,2-5H2,1H3 1324.0;2020.0;1324.0 2 111.0441:[C]1[C][c]c([c])C(=O)O1;123.0807:[C]([C])C([c]c([C])[c][C])=O;125.0585:[C]1[C]c([c][C])[c]C(=O)O1 216.078644244 CNP0211953 C13H12O3 111.0441:[C6H5O2+H]+H+;123.0807:[C8H9O+H]+H+;125.0585:[C7H7O2+H]+H+ UHFFFAOYSA OWCTVBRRMYZRSU 72.25440183897868 111.0441_368.9;123.0807_399.6;125.0585_322.8 3 16 520 520_CNP0211953 0.8522960593484983 0.7244652291593405 InChI=1S/C13H12O3/c1-7-6-9-4-3-5-10(15)12(9)13(16)11(7)8(2)14/h3-6,15-16H,1-2H3 1224.0;2648.0;1224.0 2 111.0441:[c]([C])c(C([C])=O)[c][O];123.0807:c([C])([c][c][c])[c]C([C])=O;125.0585:c([C])([c])c(C([C])=O)[c][O] 216.078644244 CNP0141668 C13H12O3 111.0441:[C6H7O2]+;123.0807:[C8H8O+2H]+H+;125.0585:[C7H8O2]+H+ UHFFFAOYSA DMLHPCALHMPJHS 71.27450015939728 111.0441_368.9;123.0807_399.6;125.0585_322.8 3 16 520 520_CNP0141668 0.8812962537191039 0.7157985891343985 InChI=1S/C13H12O3/c1-16-11-7-9(6-10(14)8-11)12-4-2-3-5-13(12)15/h2-8,14-15H,1H3 908.0;448.0 2 111.0441:[c]1[c]c([c]c([c]1)[O])[O];125.0585:[c]1[c]c([c]c([c]1)O[C])[O] 216.078644244 CNP0148033 C13H12O3 111.0441:[C6H4O2+2H]+H+;125.0585:[C7H7O2+H]+H+ UHFFFAOYSA XBBDTINCHJPZGW 70.42185684267668 111.0441_368.9;125.0585_322.8 2 16 520 520_CNP0148033 0.8294411640655376 0.7157985891343985 InChI=1S/C13H12O3/c1-16-13-7-10(6-12(15)8-13)9-2-4-11(14)5-3-9/h2-8,14-15H,1H3 908.0;448.0 2 111.0441:[c]1[c]c([c]c([c]1)[O])[O];125.0585:[c]1[c]c([c]c([c]1)O[C])[O] 216.078644244 CNP0161819 C13H12O3 111.0441:[C6H4O2+2H]+H+;125.0585:[C7H7O2+H]+H+ UHFFFAOYSA BTMTZTQPWMTINP 70.42185684267668 111.0441_368.9;125.0585_322.8 2 16 520 520_CNP0161819 0.8310286961073581 0.6971737446035179 InChI=1S/C13H12O3/c1-7(2)9-4-10-8(3)6-16-12(10)11(5-9)13(14)15/h4-6H,1H2,2-3H3,(H,14,15) 1772.0;2167.0;1324.0 2 111.0441:[C](=[C])[c][c][c]C(=O)[O];123.0807:C(=[C])([C])c([c])[c][c][C][O];125.0585:C(=[C])([C])[c][c][c]C(=O)[O] 216.078644244 CNP0132367 C13H12O3 111.0441:[C6H4O2+2H]+H+;123.0807:[C8H8O+2H]+H+;125.0585:[C7H7O2+H]+H+ UHFFFAOYSA LYMYDNXBEGEXCL 68.58950322368328 111.0441_368.9;123.0807_399.6;125.0585_322.8 3 16 520 520_CNP0132367 0.8452741756876265 0.6962960170841678 InChI=1S/C13H12O3/c1-9-7-12-11(3-4-13(14)16-12)8-10(9)5-6-15-2/h3-8H,1-2H3 1936.0;1224.0;2384.0 2 111.0441:[c]([C])[c][c]oc([c])=O;123.0807:[C](=[C]c([c])c([C])[c])O[C];125.0585:[c]([c])c(=O)o[c][c][c][C] 216.078644244 CNP0184344 C13H12O3 111.0441:[C6H5O2+H]+H+;123.0807:[C8H10O]+H+;125.0585:[C7H6O2+2H]+H+ UHFFFAOYSA GENWIQAWAHKDHA 68.50315043862219 111.0441_368.9;123.0807_399.6;125.0585_322.8 3 16 520 520_CNP0184344 0.8287673654078204 0.6929331865157321 InChI=1S/C13H12O3/c1-9(14)5-6-10-3-2-4-12-11(10)7-8-16-13(12)15/h2-6H,7-8H2,1H3 1324.0;2296.0;1672.0 2 111.0441:[C]1[C][c]c([c])C(=O)O1;123.0807:[C](=[C]C([C])=O)[c][c][C][C];125.0585:[c][c][c][c]C(=O)O[C][C] 216.078644244 CNP0132356 C13H12O3 111.0441:[C6H5O2+H]+H+;123.0807:[C8H9O+H]+H+;125.0585:[C7H7O2+H]+H+ UHFFFAOYSA RINHRISDQZMBAU 68.17230768973813 111.0441_368.9;123.0807_399.6;125.0585_322.8 3 16 520 520_CNP0132356 0.836305756568523 0.6898045220099016 InChI=1S/C13H12O3/c1-3-4-10-11(15-2)7-5-9-6-8-12(14)16-13(9)10/h3,5-8H,1,4H2,2H3 2284.0;1224.0;2196.0 2 111.0441:[C](=[C])[C][c][c]oc=O;123.0807:[C](=[C])[C][c]c([c][c])O[C];125.0585:[C](=[C])[C]c([c]O[C])[c]o 216.078644244 CNP0071028 C13H12O3 111.0441:[C6H5O2+H]+H+;123.0807:[C8H10O]+H+;125.0585:[C7H8O2]+H+ UHFFFAOYSA GSJJPFOIZRCDPP 67.86450271878283 111.0441_368.9;123.0807_399.6;125.0585_322.8 3 16 520 520_CNP0071028 0.8774318995333033 0.6858388838478997 InChI=1S/C13H12O3/c1-8(2)7-10-11(14)5-3-9-4-6-12(15)16-13(9)10/h3-6,14H,1,7H2,2H3 2396.0;1224.0;2196.0 2 111.0441:[c][c][c][c][c]c(=O)o;123.0807:[c]([c])c([c][C]C(=[C])[C])[O];125.0585:C(=[C])([C])[C]c([c][O])[c]o 216.078644244 CNP0131291 C13H12O3 111.0441:[C6H4O2+2H]+H+;123.0807:[C8H10O]+H+;125.0585:[C7H8O2]+H+ UHFFFAOYSA AGBDCAVWZDTBKU 67.47435441844591 111.0441_368.9;123.0807_399.6;125.0585_322.8 3 16 520 520_CNP0131291 0.8579138858403571 0.6858388838478997 InChI=1S/C13H12O3/c1-9(2)8-15-11-5-3-10-4-6-13(14)16-12(10)7-11/h3-7H,1,8H2,2H3 2396.0;1224.0;2196.0 2 111.0441:[c][c][c][c][c]c(=O)o;123.0807:[c]([c])c([c])O[C]C(=[C])[C];125.0585:C(=[C])([C])[C]O[c][c][c]o 216.078644244 CNP0158487 C13H12O3 111.0441:[C6H4O2+2H]+H+;123.0807:[C8H10O]+H+;125.0585:[C7H8O2]+H+ UHFFFAOYSA NYYIJXQZJGQQOP 67.47435441844591 111.0441_368.9;123.0807_399.6;125.0585_322.8 3 16 520 520_CNP0158487 0.8445341460578589 0.6532755522831813 InChI=1S/C13H12O3/c14-11-5-1-9(2-6-11)13(16)10-3-7-12(15)8-4-10/h1-8,13-16H 1572.0;448.0 2 111.0441:[c]([c][c][C][O])c([c])[O];125.0585:[c]1[c]c([c][c]c1[O])[C][O] 216.078644244 CNP0207730 C13H12O3 111.0441:[C6H6O2]+H+;125.0585:[C7H7O2+H]+H+ UHFFFAOYSA CIDJXBNFIKRPHX 64.27070145156273 111.0441_368.9;125.0585_322.8 2 16 520 520_CNP0207730 0.7929207847920084 0.6361275227550934 InChI=1S/C13H12O3/c1-7(2)12-5-9-4-11(15)10(8(3)14)6-13(9)16-12/h4-6,15H,1H2,2-3H3 1224.0;2779.0;2648.0 2 111.0441:C([C])(c([c])c([c])[O])=O;123.0807:C(=[C])([C])[c][c][c][c][c][O];125.0585:C([C])(c([c])c([c][c])[O])=O 216.078644244 CNP0181208 C13H12O3 111.0441:[C6H6O2]+H+;123.0807:[C8H8O+2H]+H+;125.0585:[C7H6O2+2H]+H+ UHFFFAOYSA WCOLFOJRDDQQEN 62.58364017637732 111.0441_368.9;123.0807_399.6;125.0585_322.8 3 16 520 520_CNP0181208 0.8377884820524747 0.6286059532284313 InChI=1S/C13H12O3/c1-16-13(15)12-7-6-10-9(8-14)4-2-3-5-11(10)12/h2-7,14H,8H2,1H3 1672.0;2384.0;2384.0 2 111.0441:[c]([c])c([c])C(=O)O[C];123.0807:[c][c][c]c([C][O])[c][c][c];125.0585:[c]([c])[c]c([c])C(=O)O[C] 216.078644244 CNP0228793 C13H12O3 111.0441:[C6H5O2+H]+H+;123.0807:[C8H8O+2H]+H+;125.0585:[C7H6O2+2H]+H+ UHFFFAOYSA DEUFUBQEEUFSGW 61.84365144144648 111.0441_368.9;123.0807_399.6;125.0585_322.8 3 16 520 520_CNP0228793 0.7698256689624102 0.6267923880836432 InChI=1S/C13H12O3/c1-3-6-15-10-4-5-12-11(8-10)9(2)7-13(14)16-12/h3-5,7-8H,1,6H2,2H3 2284.0;1936.0;2296.0 2 111.0441:[c]([C])[c]c(=O)o[c][c];123.0807:[C](=[C])[C]O[c][c][c][c][C];125.0585:[C](=[C])[C]O[c][c][c][c]o 216.078644244 CNP0070406 C13H12O3 111.0441:[C6H5O2+H]+H+;123.0807:[C8H9O+H]+H+;125.0585:[C7H7O2+H]+H+ UHFFFAOYSA ZCDCGUYMOOCLSZ 61.66522886987425 111.0441_368.9;123.0807_399.6;125.0585_322.8 3 16 520 520_CNP0070406 0.8255398365579911 0.6146181965691431 InChI=1S/C13H12O3/c1-3-6-15-10-4-5-11-9(2)7-13(14)16-12(11)8-10/h3-5,7-8H,1,6H2,2H3 2196.0;2384.0;2132.0 2 111.0441:[C](=[C])[C]O[c][c][c]o;123.0807:[C](=[C])[C]Oc([c][c][c])[c];125.0585:[C](=[C])[C]O[c][c]c([c])o 216.078644244 CNP0407807 C13H12O3 111.0441:[C6H6O2]+H+;123.0807:[C8H8O+2H]+H+;125.0585:[C7H6O2+2H]+H+ UHFFFAOYSA GLCBOQQZRISLFQ 60.46750483824936 111.0441_368.9;123.0807_399.6;125.0585_322.8 3 16 520 520_CNP0407807 0.8394804589497762 0.5993908449252305 InChI=1S/C13H12O3/c1-8-3-4-9(7-14)12-10(8)5-6-11(15)13(12)16-2/h3-7,15H,1-2H3 1836.0;2648.0;2648.0 2 111.0441:[c]([c])c(c([c])O[C])[O];123.0807:[c][c]c([C])[c][c][c][c][O];125.0585:[c]([c])c([C]=O)[c][c]O[C] 216.078644244 CNP0392334 C13H12O3 111.0441:[C6H6O2]+H+;123.0807:[C8H8O+2H]+H+;125.0585:[C7H6O2+2H]+H+ UHFFFAOYSA KFDMSWALCGJIMY 58.96940412411207 111.0441_368.9;123.0807_399.6;125.0585_322.8 3 16 520 520_CNP0392334 0.8217603423672227 0.5728179659812378 InChI=1S/C13H12O3/c1-2-3-4-5-7-10-11-12(15-11)13(16-10)8-6-9-14-13/h7,11-12H,6,8-9H2,1H3 808.0;1156.0 2 111.0441:[C]1[C][C]O[C]1[C]2[C]O2;125.0585:[C]([C])[C]1[C]2[C](C(=[C])O1)O2 216.078644244 CNP0134408 C13H12O3 111.0441:[C6H8O2-H]+;125.0585:[C7H7O2+H]+H+ UHFFFAOYSA CNMPUOPTBQERPR 56.35510520637521 111.0441_368.9;125.0585_322.8 2 16 520 520_CNP0134408 0.724534879580853 0.5640701696445559 InChI=1S/C13H12O3/c1-8-9(6-7-14)13(16)11-5-3-2-4-10(11)12(8)15/h2-5,14H,6-7H2,1H3 796.0;1256.0 2 111.0441:[C]([C]C(=[C][C])[C]=O)[O];125.0585:[C][C]C(=C([C])[C]=O)[C]=O 216.078644244 CNP0192694 C13H12O3 111.0441:[C6H8O2-H]+;125.0585:[C7H6O2+2H]+H+ UHFFFAOYSA XICWGGRIGJUNJP 55.49447755124716 111.0441_368.9;125.0585_322.8 2 16 520 520_CNP0192694 0.7586672078700362 0.5537101310305962 InChI=1S/C13H12O3/c1-2-3-4-6-12-10(14)9-11-13(12,16-12)7-5-8-15-11/h11H,5,7-9H2,1H3 1044.0;1044.0 2 111.0441:[C]1[C][C]O[C]C12[C]O2;125.0585:[C]1[C][C]O[C]([C])C12[C]O2 216.078644244 CNP0305675 C13H12O3 111.0441:[C6H7O2]+;125.0585:[C7H9O2]+ UHFFFAOYSA SUZVSYVPOYDESC 54.47523391591234 111.0441_368.9;125.0585_322.8 2 16 520 520_CNP0305675 0.7115179727005974 0.5138240615485397 InChI=1S/C13H12O3/c1-8(13(15)16)9-2-3-11-7-12(14)5-4-10(11)6-9/h2-8,14H,1H3,(H,15,16) 1224.0;1224.0 2 111.0441:[C]([C])(c([c])[c])C(=O)[O];125.0585:[c][c]c([c])[C]([C])C(=O)[O] 216.078644244 CNP0352675 C13H12O3 111.0441:[C6H7O2]+;125.0585:[C7H8O2]+H+ UHFFFAOYSA XWJUDDGELKXYNO 50.55115370994389 111.0441_368.9;125.0585_322.8 2 16 520 520_CNP0352675 0.7356580235610521 0.5138240615485397 InChI=1S/C13H12O3/c14-12-5-4-10-7-9(2-6-13(15)16)1-3-11(10)8-12/h1,3-5,7-8,14H,2,6H2,(H,15,16) 1224.0;1224.0 2 111.0441:[C]([C]c([c])[c])C(=O)[O];125.0585:[c][c]c([C][C]C(=O)[O])[c] 216.078644244 CNP0377438 C13H12O3 111.0441:[C6H7O2]+;125.0585:[C7H8O2]+H+ UHFFFAOYSA NHGXZNWPADXVOA 50.55115370994389 111.0441_368.9;125.0585_322.8 2 16 520 520_CNP0377438 0.7399009117235301 0.5138240615485397 InChI=1S/C13H12O3/c1-7-12(8(2)14)11(16)6-9-4-3-5-10(15)13(7)9/h3-6,15-16H,1-2H3 1224.0;1224.0 2 111.0441:[c]([C])c(C([C])=O)[c][O];125.0585:[c]([C])c(C([C])=O)c([c])[O] 216.078644244 CNP0428201 C13H12O3 111.0441:[C6H7O2]+;125.0585:[C7H8O2]+H+ UHFFFAOYSA DAFKLOWAJHMITK 50.55115370994389 111.0441_368.9;125.0585_322.8 2 16 520 520_CNP0428201 0.7552914109719275 0.5062262996355451 InChI=1S/C13H12O3/c1-2-15-13(14)11-8-9-16-12(11)10-6-4-3-5-7-10/h3-9H,2H2,1H3 1355.0;1191.0 2 111.0441:[C]([C])OC([c][c][c])=O;125.0585:[C]([C])O[C]c1[c][c]o[c]1 216.078644244 CNP0105838 C13H12O3 111.0441:[C6H7O2]+;125.0585:[C7H7O2+H]+H+ UHFFFAOYSA VMAQXZDICAYJMS 49.80366899862493 111.0441_368.9;125.0585_322.8 2 16 520 520_CNP0105838 0.6905778501464859 0.4868356946330406 InChI=1S/C13H12O3/c1-2-3-4-9-7-10-5-6-13(15)16-12(10)8-11(9)14/h2-3,5-8,14H,4H2,1H3 2132.0;1224.0 2 111.0441:[c][c][c]c([c][c][O])o;123.0807:[C]([C])=[C][C]c([c])c([c])[O] 216.078644244 CNP0195157 C13H12O3 111.0441:[C6H4O2+2H]+H+;123.0807:[C8H10O]+H+ UHFFFAOYSA NOZQGDXHEVRPTN 47.89597816169473 111.0441_368.9;123.0807_399.6 2 16 520 520_CNP0195157 0.7531613222065999 0.4605407918010673 InChI=1S/C13H12O3/c1-8(14)10-7-6-9-4-3-5-11(16-2)12(9)13(10)15/h3-7,15H,1-2H3 1224.0;1936.0 2 111.0441:[c]([c])c(C([C])=O)[c][O];125.0585:[c][c][c]c([c][c][O])O[C] 216.078644244 CNP0436851 C13H12O3 111.0441:[C6H6O2]+H+;125.0585:[C7H7O2+H]+H+ UHFFFAOYSA XNWOWNYWQOTWIX 45.30902715196363 111.0441_368.9;125.0585_322.8 2 16 520 520_CNP0436851 0.7582370961352201 0.4538261433507697 InChI=1S/C13H12O3/c1-7(2)12-6-10-11(16-12)5-4-9(8(3)14)13(10)15/h4-6,15H,1H2,2-3H3 1224.0;2067.0 2 111.0441:[c][c]c(C([C])=O)[c][O];125.0585:C(=[C])([C])c([c][c][c][O])o 216.078644244 CNP0146825 C13H12O3 111.0441:[C6H6O2]+H+;125.0585:[C7H7O2+H]+H+ UHFFFAOYSA FQDPEGSQBNCQRJ 44.64842510678837 111.0441_368.9;125.0585_322.8 2 16 520 520_CNP0146825 0.7496478652328019 0.4442327465298795 InChI=1S/C13H12O3/c1-8-4-3-5-10-11(8)6-9(16-2)7-12(10)13(14)15/h3-7H,1-2H3,(H,14,15) 1784.0;1936.0 2 111.0441:c([c])([c][c][C]=O)O[C];123.0807:[c]([c])c([C])[c][c][c]O[C] 216.078644244 CNP0306724 C13H12O3 111.0441:[C6H4O2+2H]+H+;123.0807:[C8H9O+H]+H+ UHFFFAOYSA LBYWDHUJYQYMJV 43.70460539575389 111.0441_368.9;123.0807_399.6 2 16 520 520_CNP0306724 0.7101836329965362 0.4428688610223162 InChI=1S/C13H12O3/c1-8(2)9-3-4-12-11(5-9)13(15)10(6-14)7-16-12/h3-8H,1-2H3 2384.0;1584.0 2 111.0441:[c]([c])[c]o[c][c][C]=O;123.0807:[c]([c]c([c])[C]([C])[C])[c]o 216.078644244 CNP0061504 C13H12O3 111.0441:[C6H4O2+2H]+H+;123.0807:[C8H10O]+H+ UHFFFAOYSA FRRYMYQANNFABF 43.57042330679563 111.0441_368.9;123.0807_399.6 2 16 520 520_CNP0061504 0.7003675221568746 0.4374038777583816 InChI=1S/C13H12O3/c1-15-11-5-3-4-10-6-9(8-14)7-12(16-2)13(10)11/h3-8H,1-2H3 1224.0;2448.0 2 111.0441:c([c])([c][c]O[C])[C]=O;125.0585:c([c])([c]c([c])O[C])O[C] 216.078644244 CNP0189167 C13H12O3 111.0441:[C6H6O2]+H+;125.0585:[C7H8O2]+H+ UHFFFAOYSA VLGCMCVHZCXWKA 43.0327661013996 111.0441_368.9;125.0585_322.8 2 16 520 520_CNP0189167 0.7331737919575037 0.4361397869849518 InChI=1S/C13H12O3/c1-16-8-9-4-2-3-5-11-10(9)6-7-12(11)13(14)15/h2-7H,8H2,1H3,(H,14,15) 2384.0;1672.0 2 111.0441:[c]([c])[c]c([c])C([O])=O;123.0807:[c][c][c]c([C]O[C])[c][c] 216.078644244 CNP0329052 C13H12O3 111.0441:[C6H4O2+2H]+H+;123.0807:[C8H9O+H]+H+ UHFFFAOYSA UKGQIHIDHDFWNT 42.90840204028812 111.0441_368.9;123.0807_399.6 2 16 520 520_CNP0329052 0.6556467458156564 0.4359453145082974 InChI=1S/C13H12O3/c1-9(13(14)15)16-12-7-6-10-4-2-3-5-11(10)8-12/h2-9H,1H3,(H,14,15) 1684.0;1784.0 2 111.0441:[C]([C])([C]=O)Oc([c])[c];125.0585:[c]([c])c([c])O[C]([C])[C]=O 216.078644244 CNP0065361 C13H12O3 111.0441:[C6H5O2+H]+H+;125.0585:[C7H6O2+2H]+H+ UHFFFAOYSA HMIVVAPMRQMNAK 42.88926940560751 111.0441_368.9;125.0585_322.8 2 16 520 520_CNP0065361 0.6745701292303758 0.4337046800817052 InChI=1S/C13H12O3/c1-7(2)12-5-9-4-10(8(3)14)11(15)6-13(9)16-12/h4-6,15H,1H2,2-3H3 1224.0;2548.0 2 111.0441:C([C])(c([c])c([c])[O])=O;125.0585:C(=[C])([C])[c]o[c][c][c][O] 216.078644244 CNP0235256 C13H12O3 111.0441:[C6H6O2]+H+;125.0585:[C7H7O2+H]+H+ UHFFFAOYSA OPUFDNZTKHPZHM 42.66883080846378 111.0441_368.9;125.0585_322.8 2 16 520 520_CNP0235256 0.7422148509286997 0.4302129479506557 InChI=1S/C13H12O3/c1-15-12-6-5-9-7-11(13(14)16-2)4-3-10(9)8-12/h3-8H,1-2H3 1224.0;2648.0 2 111.0441:[c]([c])c([c])C(=O)O[C];125.0585:[c]([c])c([c][c])C(=O)O[C] 216.078644244 CNP0387940 C13H12O3 111.0441:[C6H6O2]+H+;125.0585:[C7H6O2+2H]+H+ UHFFFAOYSA ZLVPRNFYGCBLDS 42.325306437225365 111.0441_368.9;125.0585_322.8 2 16 520 520_CNP0387940 0.6977030292431371 0.4242079879406488 InChI=1S/C13H12O3/c1-8(7-14)13-6-11-5-10(9(2)15)3-4-12(11)16-13/h3-5,7,13H,1,6H2,2H3 1572.0;2132.0 2 111.0441:C(=[C])([C]=O)[C]([C])O[c];125.0585:C([C])([c][c]c([C])[c][O])=O 216.078644244 CNP0195967 C13H12O3 111.0441:[C6H6O2]+H+;125.0585:[C7H6O2+2H]+H+ UHFFFAOYSA GLMRXEQLVAITIO 41.73452511886305 111.0441_368.9;125.0585_322.8 2 16 520 520_CNP0195967 0.8812620201584688 0.4156840097032259 InChI=1S/C13H12O3/c1-9(2)4-5-10-8-11(13(14)15)6-7-12(10)16-3/h6-8H,1H2,2-3H3,(H,14,15) 1772.0;2067.0 2 111.0441:[c][c]c([c][c])C([O])=O;125.0585:[c]([c]c([c])[C][O])[c]O[C] 216.078644244 CNP0250043 C13H12O3 111.0441:[C6H4O2+2H]+H+;125.0585:[C7H7O2+H]+H+ UHFFFAOYSA BZUCIVANDDTNAW 40.895917186020114 111.0441_368.9;125.0585_322.8 2 16 520 520_CNP0250043 0.6783282214136556 0.40369884536003 InChI=1S/C13H12O3/c1-16-12-8-10(7-11(14)13(12)15)9-5-3-2-4-6-9/h2-8,14-15H,1H3 1572.0;2648.0 2 111.0441:[c]([c])[c]c([c][O])O[C];125.0585:[c]([c])-[c][c]c([c][O])O[C] 216.078644244 CNP0278392 C13H12O3 111.0441:[C6H6O2]+H+;125.0585:[C7H6O2+2H]+H+ UHFFFAOYSA CDSGSEYGSWGVOJ 39.71679006782734 111.0441_368.9;125.0585_322.8 2 16 520 520_CNP0278392 0.6507645091477281 0.4000642268381968 InChI=1S/C13H12O3/c1-8(14)6-10-4-3-5-12-13(10)11(15)7-9(2)16-12/h3-5,7H,6H2,1-2H3 2032.0;2132.0 2 111.0441:C([C])([C][c][c][c]o)=O;125.0585:C([C])([C]c([c])[c][c]o)=O 216.078644244 CNP0429655 C13H12O3 111.0441:[C6H5O2+H]+H+;125.0585:[C7H6O2+2H]+H+ UHFFFAOYSA HTGRCLCIBJSGMN 39.35920821574267 111.0441_368.9;125.0585_322.8 2 16 520 520_CNP0429655 0.672805508953716 0.392241409445479 InChI=1S/C13H12O3/c1-8(7-14)13-6-11-5-10(9(2)15)3-4-12(11)16-13/h3-6,14H,1,7H2,2H3 1836.0;2548.0 2 111.0441:C(=[C])([C][O])c([c])o[c];125.0585:C(=[C])([C][O])c([c])o[c][c] 216.078644244 CNP0139213 C13H12O3 111.0441:[C6H6O2]+H+;125.0585:[C7H7O2+H]+H+ UHFFFAOYSA CSGUCXCHVIWODE 38.58958204589709 111.0441_368.9;125.0585_322.8 2 16 520 520_CNP0139213 0.698371347562933 0.391401932936828 InChI=1S/C13H12O3/c1-7-13(15)10-6-9(14)5-8-3-2-4-11(16-7)12(8)10/h2-7,13-15H,1H3 2184.0;2184.0 2 111.0441:[C]([C])([C][O])Oc([c])[c];125.0585:[c]([c])c([c])O[C]([C])[C][O] 216.078644244 CNP0151338 C13H12O3 111.0441:[C6H7O2]+;125.0585:[C7H8O2]+H+ UHFFFAOYSA DIRVTUGDNPEIFW 38.506992480323206 111.0441_368.9;125.0585_322.8 2 16 520 520_CNP0151338 0.6817433848341795 0.3341041779498765 InChI=1S/C8H12N2O5/c9-6(8(13)14)7(12)3-2-10-4(11)1-5(10)15-3/h3,5-7,12H,1-2,9H2,(H,13,14) 808.0 2 125.0585:[C]1([C]N2C([C][C]2O1)=O)[C] 216.074621484 CNP0028012 C8H12N2O5 125.0585:[C6H5NO2+H]+H+ UHFFFAOYSA QWBMUARUOXXBMI 32.86991193790787 125.0585_322.8 1 16 520 520_CNP0028012 0.5821971766218783 0.2325477630858457 InChI=1S/C13H12O3/c14-10-13(16)12(15)9-5-4-8-11-6-2-1-3-7-11/h1-3,6-7,12-16H,10H2 1297.0 2 111.0441:C([C])#C[C]([C]([C])[O])[O] 216.078644244 CNP0308148 C13H12O3 111.0441:[C6H5O2+H]+H+ UHFFFAOYSA DJTPAMNBANNQOP 22.87856602360706 111.0441_368.9 1 16 520 520_CNP0308148 0.5292996940256558 0.230306715693088 InChI=1S/C13H12O3/c1-2-3-10-16-12-7-4-11(5-8-12)6-9-13(14)15/h3-9H,1,10H2,(H,14,15) 1324.0 2 111.0441:[C](=[C]c([c])[c])C(=O)[O] 216.078644244 CNP0136793 C13H12O3 111.0441:[C6H5O2+H]+H+ UHFFFAOYSA KQIPPZMDZCTQNT 22.6580867979337 111.0441_368.9 1 16 520 520_CNP0136793 0.5935003756034891 0.230306715693088 InChI=1S/C13H12O3/c1-10(14)4-2-3-5-11-6-7-12-13(8-11)16-9-15-12/h2-8H,9H2,1H3 1324.0 2 111.0441:[c]([c])c1c([c])O[C]O1 216.078644244 CNP0138868 C13H12O3 111.0441:[C6H5O2+H]+H+ UHFFFAOYSA IDYPDRFMVHXYEC 22.6580867979337 111.0441_368.9 1 16 520 520_CNP0138868 0.5621089364365612 0.0 InChI=1S/C14H10F2/c1-10(11-2-6-13(15)7-3-11)12-4-8-14(16)9-5-12/h2-9H,1H2 2 216.07505676 CNP0025935 C14H10F2 UHFFFAOYSA OKWIEHVHIHQUFB 0.0 0 16 520 520_CNP0025935 0.39134038810837574 0.0 InChI=1S/C14H10F2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h1-10H 2 216.07505676 CNP0228570 C14H10F2 UHFFFAOYSA VIWUJKBBJRFTMC 0.0 0 16 520 520_CNP0228570 0.3906866332193541 1.0 InChI=1S/C14H27NO/c1-2-3-4-5-6-9-12-15-13-10-7-8-11-14(15)16/h2-13H2,1H3 653.0;753.0;753.0;1453.0;753.0;1058.0 2 69.0683:[C]([C][C][C])[C];81.0698:[C]([C][C][C])[C][C];97.1017:[C]([C])[C][C][C][C][C];100.113:[C]([C])[C][C][C][C][N];184.2057:[C]([C])[C][C][C][C][C][C][N][C][C][C][C];185.2094:[C]([C])[C][C][C][C][C][C][N][C][C][C][C] 225.209264484 CNP0047392 C14H27NO 69.0683:[C5H10-H]+;81.0698:[C6H10-H]+;97.1017:[C7H14-H]+;100.113:[C6H12N+H]+H+;184.2057:[C12H25N]+H+;185.2094:[C12H25N+H]+H+ UHFFFAOYSA VKAMZEDHHWTTNZ 201.6665090837299 69.0683_108.4;81.0698_110.5;97.1017_255.1;100.113_91.4;184.2057_999.0;185.2094_93.5 6 19 777 777_CNP0047392 1.0 0.6533714995486016 InChI=1S/C14H27NO/c1-9(2)13-7-12(16)8-14-10(3)5-6-11(4)15(13)14/h9-14,16H,5-8H2,1-4H3 1592.0;753.0;1013.0;1013.0;1058.0;1506.0 2 69.0683:[C]([C])([C])[C][C];81.0698:[C]([C])([C])[C][C][C];97.1017:[C]([C])([C])[C][C][C][C];100.113:[C]([C][C][C])[C]([C])[N];109.101:[C]([C][C]([C])[C][C])[C][C];184.2057:[C]([C])([C])[C]([C])N([C]([C])[C])[C]([C])[C][C] 225.209264484 CNP0260670 C14H27NO 69.0683:[C5H10-H]+;81.0698:[C6H9]+;97.1017:[C7H12]+H+;100.113:[C6H12N+H]+H+;109.101:[C8H15-2H]+;184.2057:[C12H23N+2H]+H+ UHFFFAOYSA WPYIYVXSMXASQL 131.7631494487683 69.0683_108.4;81.0698_110.5;97.1017_255.1;100.113_91.4;109.101_89.3;184.2057_999.0 6 19 777 777_CNP0260670 0.7725406485597754 0.6250338798024462 InChI=1S/C14H27NO/c1-7-15(8-2)12(16)14(6)10-9-11(3)13(14,4)5/h11H,7-10H2,1-6H3 1639.0;796.0;1244.0;796.0;796.0 2 69.0683:[C]([C])[C]([C])[C];81.0698:[C][C][C][C]([C])[C];97.1017:[C][C][C]([C])[C]([C])[C];109.101:[C]1[C][C]C([C])([C])[C]1[C];184.2057:[C]([C])N([C][C])[C]C([C])([C][C])[C]([C])[C] 225.209264484 CNP0069056 C14H27NO 69.0683:[C5H10-H]+;81.0698:[C6H11-2H]+;97.1017:[C7H14-H]+;109.101:[C8H14-H]+;184.2057:[C12H23N+2H]+H+ UHFFFAOYSA NVBXLXYEBGITJP 126.04840059881896 69.0683_108.4;81.0698_110.5;97.1017_255.1;109.101_89.3;184.2057_999.0 5 19 777 777_CNP0069056 0.7550725643127945 0.3271181757538212 InChI=1S/C14H27NO/c1-3-4-5-6-7-8-9-10-11-12-14(16)13(2)15/h3-5,13-14,16H,1,6-12,15H2,2H3 448.0;348.0;448.0;808.0;348.0 2 69.0683:[C](=[C])[C]=[C][C];81.0698:[C](=[C])[C]=[C][C][C];97.1017:[C](=[C])[C]=[C][C][C][C];100.113:[C]([C])[C][C][C]([C])[N];109.101:[C](=[C])[C]=[C][C][C][C][C] 225.209264484 CNP0210986 C14H27NO 69.0683:[C5H7+H]+H+;81.0698:[C6H9]+;97.1017:[C7H11+H]+H+;100.113:[C6H12N+H]+H+;109.101:[C8H13]+ UHFFFAOYSA PDPUNMLGRNINFK 65.96878056211114 69.0683_108.4;81.0698_110.5;97.1017_255.1;100.113_91.4;109.101_89.3 5 19 777 777_CNP0210986 0.571772329503318 0.253977855246615 InChI=1S/C14H27NO/c1-3-4-5-6-7-8-9-10-11-12-14(16)13(2)15/h3,11-14,16H,1,4-10,15H2,2H3 348.0;796.0;348.0;796.0 2 69.0683:[C](=[C])[C][C][C];81.0698:[C]([C])[C][C][C]=[C];97.1017:[C](=[C])[C][C][C][C][C];109.101:[C]([C])[C][C][C][C][C]=[C] 225.209264484 CNP0151153 C14H27NO 69.0683:[C5H9]+;81.0698:[C6H10-H]+;97.1017:[C7H13]+;109.101:[C8H14-H]+ UHFFFAOYSA AKXWKMQPINMKAE 51.218827452157726 69.0683_108.4;81.0698_110.5;97.1017_255.1;109.101_89.3 4 19 777 777_CNP0151153 0.5236598140586499 0.253977855246615 InChI=1S/C14H27NO/c1-3-4-5-6-7-8-9-10-11-12-14(16)13(2)15/h3,10-11,13-14,16H,1,4-9,12,15H2,2H3 348.0;796.0;348.0;796.0 2 69.0683:[C](=[C])[C][C][C];81.0698:[C]([C])[C][C][C]=[C];97.1017:[C](=[C])[C][C][C][C][C];109.101:[C]([C])[C][C][C][C][C]=[C] 225.209264484 CNP0429254 C14H27NO 69.0683:[C5H9]+;81.0698:[C6H10-H]+;97.1017:[C7H13]+;109.101:[C8H14-H]+ UHFFFAOYSA GRWYXVVLXCKOLO 51.218827452157726 69.0683_108.4;81.0698_110.5;97.1017_255.1;109.101_89.3 4 19 777 777_CNP0429254 0.523200585318009 0.2148766004935114 InChI=1S/C14H27NO/c1-3-4-5-6-7-8-9-10-11-12-14(16)13(2)15/h8-11,13-14,16H,3-7,12,15H2,1-2H3 696.0;696.0;696.0;696.0 2 69.0683:[C]([C])[C][C]=[C];81.0698:[C]([C])[C]=[C][C]=[C];97.1017:[C]([C])[C][C][C][C]=[C];109.101:[C]([C])[C][C][C]=[C][C]=[C] 225.209264484 CNP0207039 C14H27NO 69.0683:[C5H8]+H+;81.0698:[C6H8]+H+;97.1017:[C7H12]+H+;109.101:[C8H12]+H+ UHFFFAOYSA PPIVUDKXEACPOL 43.33341390530573 69.0683_108.4;81.0698_110.5;97.1017_255.1;109.101_89.3 4 19 777 777_CNP0207039 0.5002795351426975 0.2088955462051816 InChI=1S/C14H27NO/c1-4-5-6-7-8-9-10-11-14(16)15-12-13(2)3/h10-11,13H,4-9,12H2,1-3H3,(H,15,16) 696.0;796.0;696.0;796.0 2 69.0683:[C]([C])[C][C]=[C];81.0698:[C]([C])[C][C][C]=[C];97.1017:[C]([C])[C][C][C][C]=[C];109.101:[C]([C])[C][C][C][C][C]=[C] 225.209264484 CNP0201035 C14H27NO 69.0683:[C5H8]+H+;81.0698:[C6H10-H]+;97.1017:[C7H12]+H+;109.101:[C8H14-H]+ UHFFFAOYSA BBZPUGFXXAPEJY 42.12723556633799 69.0683_108.4;81.0698_110.5;97.1017_255.1;109.101_89.3 4 19 777 777_CNP0201035 0.4886523659152522 1.0 InChI=1S/C13H14O3/c1-7(2)12-8(3)10-5-4-9(14)6-11(10)16-13(12)15/h4-7,14H,1-3H3 1672.0;1072.0;808.0;1056.0;708.0;2120.0;2032.0;2384.0;1572.0;808.0 2 79.0206:[c]([c]c([c])[O])[c];85.0636:[C]([C])([C])[c]c=O;107.0026:[c]1[c]c([c]c([c]1)o)[O];111.0432:[C]([C])c([c][C])c(=O)o;111.0809:[C]([C])([C])c([c][C])c=O;120.9809:[c]([c]c([c][c])oc=O)[O];121.1015:[C]([C])([C])[c]c([C])c([c])[c];125.0126:[c][c]c([c][c]oc=O)[O];125.0594:[C]([C])([C])c([c][C])c(=O)o;183.0979:[C]([C])([C])c([c][C])c(=O)o[c][c][c][O] 218.094294308 CNP0376160 C13H14O3 79.0206:[C5H4O-H]+;85.0636:[C5H7O+H]+H+;107.0026:[C6H4O2-H]+;111.0432:[C6H7O2]+;111.0809:[C7H10O]+H+;120.9809:[C6H3O3-2H]+;121.1015:[C9H11+H]+H+;125.0126:[C6H4O3]+H+;125.0594:[C7H10O2-H]+;183.0979:[C10H12O3+2H]+H+ UHFFFAOYSA IZOCZZMTQMWKLQ 166.18787787770387 79.0206_248.0;85.0636_137.8;107.0026_151.6;111.0432_237.7;111.0809_327.3;120.9809_241.1;121.1015_158.5;125.0126_137.8;125.0594_137.8;183.0979_137.8 10 36 1166 1166_CNP0376160 1.0 0.8570620376580609 InChI=1S/C13H14O3/c1-2-3-7-12-13-9(11(15)8-16-12)5-4-6-10(13)14/h4-7,14H,2-3,8H2,1H3 1572.0;708.0;1572.0;1044.0;1439.0;2036.0;2384.0;1932.0;796.0 2 79.0206:[c]([c][c])[c][C]=O;85.0636:[C]([C])[C][C]=[C][O];107.0026:C1([C]OC(=[C])[c][c]1)=O;111.0432:[C]([C])[C]=[C]O[C][C]=O;111.0809:[C]([C])[C][C]=[C]O[C][C];120.9809:C1([C]O[C]c([c]1)[c][O])=O;125.0126:c([c])(C([C][O])=O)[c][c][O];125.0594:[C]([C])[C][C]=[C]O[C][C]=O;183.0979:[C]([C])[C][C]=C([c]c([c])[O])O[C][C]=O 218.094294308 CNP0250718 C13H14O3 79.0206:[C5H3O]+;85.0636:[C5H8O]+H+;107.0026:[C6H3O2]+;111.0432:[C6H7O2]+;111.0809:[C7H10O]+H+;120.9809:[C6H3O3-2H]+;125.0126:[C6H4O3]+H+;125.0594:[C7H10O2-H]+;183.0979:[C10H12O3+2H]+H+ UHFFFAOYSA MPUFGOPEVKRAGE 142.43332124793386 79.0206_248.0;85.0636_137.8;107.0026_151.6;111.0432_237.7;111.0809_327.3;120.9809_241.1;125.0126_137.8;125.0594_137.8;183.0979_137.8 9 36 1166 1166_CNP0250718 0.9197793660629344 0.7814970366834658 InChI=1S/C13H14O3/c1-8(14)10-6-9-4-5-13(2,3)16-12(9)7-11(10)15/h4-7,15H,1-3H3 1584.0;708.0;1056.0;1224.0;1672.0;2144.0;2384.0;2196.0;2184.0 2 79.0206:C([C])(c([c])[c])=O;85.0636:[C](=[C])C([C])([C])[O];107.0026:[c]1[c][c]c([c]c1[O])[O];111.0432:C([C])(c([c])c([c])[O])=O;111.0809:[C](=[C])C([C])([C])O[c][c];121.1015:[C](=[C]c([c])[c][c])[C]([C])[C];125.0126:C([C])([c]c([c][c][O])[O])=O;125.0594:[c]([c][c]OC([C])([C])[C])[O];183.0979:C([C])([c]c([c][c]OC([C])([C])[C])[O])=O 218.094294308 CNP0236353 C13H14O3 79.0206:[C5H3O]+;85.0636:[C5H8O]+H+;107.0026:[C6H3O2]+;111.0432:[C6H6O2]+H+;111.0809:[C7H9O+H]+H+;121.1015:[C9H10+2H]+H+;125.0126:[C6H5O3]+;125.0594:[C7H9O2]+;183.0979:[C10H12O3+2H]+H+ UHFFFAOYSA SVUVYHFYZBCYRF 129.87533409413928 79.0206_248.0;85.0636_137.8;107.0026_151.6;111.0432_237.7;111.0809_327.3;121.1015_158.5;125.0126_137.8;125.0594_137.8;183.0979_137.8 9 36 1166 1166_CNP0236353 0.8746342937025321 0.7751802175035039 InChI=1S/C13H14O3/c1-9(2)6-12-8-10(13(14)16-12)7-11-4-3-5-15-11/h3-5,7-9H,6H2,1-2H3 712.0;972.0;796.0;896.0;1320.0;1803.0;1903.0;796.0 2 79.0206:[c]1[c][c]oc1[C];85.0636:[C]([C])([C])[C][C][O];107.0026:C1(=[C])[C]=C([C])OC1=O;111.0432:C1(=[C])[C]=C([C])OC1=O;111.0809:[C]([C])([C])[C]C(=[C][C])[O];120.9809:C1(=[C][c]o)[C]=[C]OC1=O;125.0126:C1(=[C][c]o)[C]=[C]OC1=O;125.0594:[C]([C])([C])[C]C(=[C])O[C]=O 218.094294308 CNP0360048 C13H14O3 79.0206:[C5H4O-H]+;85.0636:[C5H9O]+;107.0026:[C6H4O2-H]+;111.0432:[C6H4O2+2H]+H+;111.0809:[C7H10O]+H+;120.9809:[C6H2O3-H]+;125.0126:[C6H2O3+2H]+H+;125.0594:[C7H10O2-H]+ UHFFFAOYSA GQAQMODYIXRCPZ 128.8255553196842 79.0206_248.0;85.0636_137.8;107.0026_151.6;111.0432_237.7;111.0809_327.3;120.9809_241.1;125.0126_137.8;125.0594_137.8 8 36 1166 1166_CNP0360048 0.8805125072563177 0.7734409745429699 InChI=1S/C13H14O3/c1-9(14)15-11-4-5-12-10(8-11)6-7-13(2,3)16-12/h4-8H,1-3H3 1932.0;708.0;1068.0;1224.0;1672.0;2144.0;2384.0;2196.0;2384.0 2 79.0206:[C]=[C][c]c([c])[O];85.0636:[C](=[C])C([C])([C])[O];107.0026:[c]1[c]c([c][c]c1[O])[O];111.0432:[c][c]c([c])OC([C])=O;111.0809:[C](=[C])C([C])([C])O[c][c];121.1015:[C](=[C]c([c])[c][c])[C]([C])[C];125.0126:[c]([c][c]OC([C])=O)[c][O];125.0594:[C]=[C][c][c][c]OC([C])=O;183.0979:[c]([c][c]OC([C])=O)[c]OC([C])([C])[C] 218.094294308 CNP0400516 C13H14O3 79.0206:[C5H3O]+;85.0636:[C5H8O]+H+;107.0026:[C6H3O2]+;111.0432:[C6H6O2]+H+;111.0809:[C7H9O+H]+H+;121.1015:[C9H10+2H]+H+;125.0126:[C6H5O3]+;125.0594:[C7H6O2+2H]+H+;183.0979:[C10H12O3+2H]+H+ UHFFFAOYSA VBALZFAMLTTXLW 128.53651422295934 79.0206_248.0;85.0636_137.8;107.0026_151.6;111.0432_237.7;111.0809_327.3;121.1015_158.5;125.0126_137.8;125.0594_137.8;183.0979_137.8 9 36 1166 1166_CNP0400516 0.8715706024290718 0.7716454193905288 InChI=1S/C13H14O3/c1-9(14)15-11-6-4-5-10-7-8-13(2,3)16-12(10)11/h4-8H,1-3H3 1932.0;708.0;1068.0;1224.0;2296.0;1684.0;2384.0;1932.0;2384.0 2 79.0206:[C]=[C]c([c])[c][O];85.0636:[C](=[C])C([C])([C])[O];107.0026:[c]1[c][c]c(c([c]1)[O])[O];111.0432:[c][c][c][c]OC([C])=O;111.0809:[C](=[C][c][c])C([C])([C])[O];121.1015:[c]([c][c])[c][C]=[C][C]([C])[C];125.0126:C([C])(=O)Oc([c])c([c])[O];125.0594:[c]([c][c][c]OC([C])=O)[c];183.0979:[C](=[C])C([C])([C])O[c]c([c])OC([C])=O 218.094294308 CNP0000256 C13H14O3 79.0206:[C5H3O]+;85.0636:[C5H8O]+H+;107.0026:[C6H3O2]+;111.0432:[C6H6O2]+H+;111.0809:[C7H9O+H]+H+;121.1015:[C9H11+H]+H+;125.0126:[C6H4O3]+H+;125.0594:[C7H6O2+2H]+H+;183.0979:[C10H12O3+2H]+H+ UHFFFAOYSA CMQJLBJGHOIYQT 128.23811472256278 79.0206_248.0;85.0636_137.8;107.0026_151.6;111.0432_237.7;111.0809_327.3;121.1015_158.5;125.0126_137.8;125.0594_137.8;183.0979_137.8 9 36 1166 1166_CNP0000256 0.8697778937518414 0.7521902074796055 InChI=1S/C13H14O3/c1-13(2)7-6-9-8-10(12(14)15-3)4-5-11(9)16-13/h4-8H,1-3H3 1584.0;708.0;2396.0;1224.0;1672.0;2144.0;2384.0;2196.0;2384.0 2 79.0206:[c][c]c([c])[C]=O;85.0636:[C](=[C])C([C])([C])[O];107.0026:[c]([c][c]C(=O)O[C])[c];111.0432:[c][c]c([c])C(=O)O[C];111.0809:[C](=[C])C([C])([C])O[c][c];121.1015:[C](=[C]c([c])[c][c])[C]([C])[C];125.0126:[c]([c][c]C(=O)O[C])[c][O];125.0594:[C]=[C][c][c][c]C(=O)O[C];183.0979:[c]([c][c]C(=O)O[C])[c]OC([C])([C])[C] 218.094294308 CNP0360917 C13H14O3 79.0206:[C5H2O]+H+;85.0636:[C5H8O]+H+;107.0026:[C6H5O2-2H]+;111.0432:[C6H6O2]+H+;111.0809:[C7H9O+H]+H+;121.1015:[C9H10+2H]+H+;125.0126:[C6H5O3]+;125.0594:[C7H6O2+2H]+H+;183.0979:[C10H12O3+2H]+H+ UHFFFAOYSA BVQOOKUOYKXECX 125.0048943414254 79.0206_248.0;85.0636_137.8;107.0026_151.6;111.0432_237.7;111.0809_327.3;121.1015_158.5;125.0126_137.8;125.0594_137.8;183.0979_137.8 9 36 1166 1166_CNP0360917 0.8583783697018919 0.744583949570721 InChI=1S/C13H14O3/c1-13(2)6-5-10-7-9(11(15)8-14)3-4-12(10)16-13/h3-7,14H,8H2,1-2H3 1572.0;708.0;2396.0;1224.0;1936.0;2144.0;2396.0;2196.0;2384.0 2 79.0206:[c][c]c([c])[C]=O;85.0636:[C](=[C])C([C])([C])[O];107.0026:[c]([c][c]C([C][O])=O)[c];111.0432:[c][c]c([c])C([C][O])=O;111.0809:[c]([c])[c]OC([C])([C])[C];121.1015:[C](=[C]c([c])[c][c])[C]([C])[C];125.0126:[c]([c][c]C([C][O])=O)[c][O];125.0594:[C]=[C][c][c][c]C([C][O])=O;183.0979:[C](=[C][c][c][c]C([C][O])=O)C([C])([C])[O] 218.094294308 CNP0265483 C13H14O3 79.0206:[C5H2O]+H+;85.0636:[C5H8O]+H+;107.0026:[C6H5O2-2H]+;111.0432:[C6H6O2]+H+;111.0809:[C7H9O+H]+H+;121.1015:[C9H10+2H]+H+;125.0126:[C6H5O3]+;125.0594:[C7H6O2+2H]+H+;183.0979:[C10H12O3+2H]+H+ UHFFFAOYSA JGIIGTJEQMRDLG 123.7408264809574 79.0206_248.0;85.0636_137.8;107.0026_151.6;111.0432_237.7;111.0809_327.3;121.1015_158.5;125.0126_137.8;125.0594_137.8;183.0979_137.8 9 36 1166 1166_CNP0265483 0.8530451192227749 0.7425607308370687 InChI=1S/C13H14O3/c1-9-3-5-11(15-9)6-7-12(14)13-8-4-10(2)16-13/h3-5,8H,6-7H2,1-2H3 796.0;1672.0;796.0;448.0;448.0;448.0 2 79.0206:[c]1[c][c]oc1[C];85.0636:[C][C][c]o[c][C];107.0026:[c]1[c][c]oc1C([C])=O;111.0432:[c]1[c]c([C])oc1[C]=O;111.0809:[c]1[c]c([C])oc1[C][C];125.0594:[c]1[c]c([C])oc1C([C])=O 218.094294308 CNP0055065 C13H14O3 79.0206:[C5H4O-H]+;85.0636:[C5H7O+H]+H+;107.0026:[C6H4O2-H]+;111.0432:[C6H5O2+H]+H+;111.0809:[C7H9O+H]+H+;125.0594:[C7H7O2+H]+H+ UHFFFAOYSA CNSHKPKINJRIIQ 123.4045920531293 79.0206_248.0;85.0636_137.8;107.0026_151.6;111.0432_237.7;111.0809_327.3;125.0594_137.8 6 36 1166 1166_CNP0055065 0.850725516052724 0.7403984606206274 InChI=1S/C13H14O3/c1-8(2)12-7-10-6-9(13(14)15-3)4-5-11(10)16-12/h4-6,12H,1,7H2,2-3H3 1584.0;708.0;2396.0;1224.0;2284.0;2144.0;2396.0;2196.0;2132.0 2 79.0206:[c][c]c([c])[C]=O;85.0636:C(=[C])([C])[C]([C])[O];107.0026:[c]([c][c]C(=O)O[C])[c];111.0432:[c][c]c([c])C(=O)O[C];111.0809:C(=[C])([C])[C]([C])O[c][c];121.1015:C(=[C])([C])[C][C]c([c])[c][c];125.0126:[c]([c][c]C(=O)O[C])[c][O];125.0594:[c]([c]c([C])[c])C(=O)O[C];183.0979:C(=[C])([C])[C]([C][c][c][c]C(=O)O[C])[O] 218.094294308 CNP0121957 C13H14O3 79.0206:[C5H2O]+H+;85.0636:[C5H8O]+H+;107.0026:[C6H5O2-2H]+;111.0432:[C6H6O2]+H+;111.0809:[C7H9O+H]+H+;121.1015:[C9H10+2H]+H+;125.0126:[C6H5O3]+;125.0594:[C7H6O2+2H]+H+;183.0979:[C10H12O3+2H]+H+ UHFFFAOYSA AMYPKJBHUVIYPY 123.04524895446076 79.0206_248.0;85.0636_137.8;107.0026_151.6;111.0432_237.7;111.0809_327.3;121.1015_158.5;125.0126_137.8;125.0594_137.8;183.0979_137.8 9 36 1166 1166_CNP0121957 0.8519892544399108 0.740308389925944 InChI=1S/C13H14O3/c1-2-3-4-5-11-7-9-6-10(14)8-12(15)13(9)16-11/h2-6,8,11,14-15H,7H2,1H3 1256.0;1520.0;808.0;1572.0;708.0;2144.0;708.0;1772.0 2 79.0206:[C](=[C])[C]=[C][C][O];85.0636:[C]([C])=[C][C]([C])[O];107.0026:[c]1[c]c([c]c([c]1)[O])[O];111.0432:[c]([c]c([c][c][O])[O])[C];111.0809:[C]([C])=[C][C]=[C][C]([C])[O];121.1015:[C]([C])=[C][C]=[C][C][C][c][c];125.0126:[c]1[c]c([c]c(c1[O])[O])[O];125.0594:[C](=[C])[C]1[C][c]c([c][O])O1 218.094294308 CNP0278091 C13H14O3 79.0206:[C5H5O-2H]+;85.0636:[C5H6O+2H]+H+;107.0026:[C6H4O2-H]+;111.0432:[C6H6O2]+H+;111.0809:[C7H10O]+H+;121.1015:[C9H10+2H]+H+;125.0126:[C6H4O3]+H+;125.0594:[C7H6O2+2H]+H+ UHFFFAOYSA WTFIFQXTQCYJKU 123.03028029685235 79.0206_248.0;85.0636_137.8;107.0026_151.6;111.0432_237.7;111.0809_327.3;121.1015_158.5;125.0126_137.8;125.0594_137.8 8 36 1166 1166_CNP0278091 0.8493538446066847 0.7365218986588243 InChI=1S/C13H14O3/c1-2-3-4-5-6-9-12(14)10-7-8-11-13(15)16/h1,5,9,12,14H,7-8,10-11H2,(H,15,16) 1285.0;696.0;908.0;696.0;937.0;1072.0 2 79.0206:[C]([C])=C=[C][C][O];85.0636:[C]([C][C][C][O])[C];111.0432:[C]([C][C][C])[C]C(=O)[O];111.0809:C(=[C])=[C][C]([C][C][C])[O];125.0594:[C]([C][C][C][C])[C]C(=O)[O];183.0979:[C]([C])=C=[C][C]([C][C][C][C]C(=O)[O])[O] 218.094294308 CNP0212355 C13H14O3 79.0206:[C5H4O-H]+;85.0636:[C5H9O]+;111.0432:[C6H9O2-2H]+;111.0809:[C7H10O]+H+;125.0594:[C7H10O2-H]+;183.0979:[C10H13O3+H]+H+ UHFFFAOYSA WVRANUKWDFBAOQ 122.40101134856728 79.0206_248.0;85.0636_137.8;111.0432_237.7;111.0809_327.3;125.0594_137.8;183.0979_137.8 6 36 1166 1166_CNP0212355 0.9018263185556544 0.734949445403407 InChI=1S/C13H14O3/c14-12(15)8-10-6-3-5-9-4-1-2-7-11(9)13(10)16/h1-2,4,7-8,13,16H,3,5-6H2,(H,14,15) 1156.0;1308.0;1256.0;796.0;2020.0;2384.0;2020.0;1156.0 2 79.0206:[C]([C])[C]=[C][C]=O;85.0636:[C][C][C][C][C][O];107.0026:[C]([C])C(=[C][C]=O)[C][O];111.0432:[C][C][C][C]=[C]C(=O)[O];111.0809:[C]([C][C])[c]c([c])[C][O];125.0126:C([C])(=[C]C(=O)[O])[C]([c])[O];125.0594:[C][C][C]C(=[C][C]=O)[C][O];183.0979:[C][C][C]C(=[C]C(=O)[O])[C]([c][c][c])[O] 218.094294308 CNP0342233 C13H14O3 79.0206:[C5H4O-H]+;85.0636:[C5H8O]+H+;107.0026:[C6H5O2-2H]+;111.0432:[C6H8O2-H]+;111.0809:[C7H9O+H]+H+;125.0126:[C6H6O3-H]+;125.0594:[C7H7O2+H]+H+;183.0979:[C10H12O3+2H]+H+ UHFFFAOYSA UADPGHINQMWEAG 122.1396886789876 79.0206_248.0;85.0636_137.8;107.0026_151.6;111.0432_237.7;111.0809_327.3;125.0126_137.8;125.0594_137.8;183.0979_137.8 8 36 1166 1166_CNP0342233 0.857566998579309 0.7193024741875065 InChI=1S/C13H14O3/c1-8(14)9-4-5-11-10(12(9)15)6-7-13(2,3)16-11/h4-7,15H,1-3H3 1584.0;708.0;1056.0;1224.0;1684.0;2144.0;2396.0;1584.0 2 79.0206:C([C])(c([c])[c])=O;85.0636:[C](=[C])C([C])([C])[O];107.0026:[c]1[c][c]c([c]c1[O])[O];111.0432:[c][c]c(C([C])=O)[c][O];111.0809:[C](=[C][c][c][O])[C]([C])[C];121.1015:[c]([c])[c][c][C]=[C][C]([C])[C];125.0594:[C](=[C][c][c][O])C([C])([C])[O];183.0979:[C](=[C][c]c([c]C([C])=O)[O])C([C])([C])[O] 218.094294308 CNP0256596 C13H14O3 79.0206:[C5H3O]+;85.0636:[C5H8O]+H+;107.0026:[C6H3O2]+;111.0432:[C6H6O2]+H+;111.0809:[C7H9O+H]+H+;121.1015:[C9H10+2H]+H+;125.0594:[C7H9O2]+;183.0979:[C10H12O3+2H]+H+ UHFFFAOYSA GHZRKUIAWAOWRH 119.53935173740356 79.0206_248.0;85.0636_137.8;107.0026_151.6;111.0432_237.7;111.0809_327.3;121.1015_158.5;125.0594_137.8;183.0979_137.8 8 36 1166 1166_CNP0256596 0.8383539531260342 0.7193024741875065 InChI=1S/C13H14O3/c1-7(2)12-6-10-11(16-12)5-4-9(8(3)14)13(10)15/h4-5,12,15H,1,6H2,2-3H3 1584.0;708.0;1056.0;1224.0;1684.0;2144.0;2396.0;1584.0 2 79.0206:C([C])(c([c])[c])=O;85.0636:C(=[C])([C])[C]([C])[O];107.0026:[c]1[c][c]c([c]c1[O])[O];111.0432:[c][c]c(C([C])=O)[c][O];111.0809:C(=[C])([C])[C][C][c][c][O];121.1015:[c]([c])[c][c][C][C]C(=[C])[C];125.0594:C(=[C])([C])[C]([C][c][c][O])[O];183.0979:C(=[C])([C])[C]([C][c]c([c]C([C])=O)[O])[O] 218.094294308 CNP0266157 C13H14O3 79.0206:[C5H3O]+;85.0636:[C5H8O]+H+;107.0026:[C6H3O2]+;111.0432:[C6H6O2]+H+;111.0809:[C7H9O+H]+H+;121.1015:[C9H10+2H]+H+;125.0594:[C7H9O2]+;183.0979:[C10H12O3+2H]+H+ UHFFFAOYSA NGFZSKZFASBMBR 119.53935173740356 79.0206_248.0;85.0636_137.8;107.0026_151.6;111.0432_237.7;111.0809_327.3;121.1015_158.5;125.0594_137.8;183.0979_137.8 8 36 1166 1166_CNP0266157 0.8391460338210888 0.7177186996005908 InChI=1S/C13H14O3/c1-7(2)12-5-9-4-10(8(3)14)11(15)6-13(9)16-12/h4-7,15H,1-3H3 1572.0;1355.0;1572.0;1224.0;1936.0;2910.0;2648.0;2579.0;2448.0 2 79.0206:[c]1[c][c]oc1[c];85.0636:[C]([C])([C])c([c])o;107.0026:[c]1[c][c]oc1[c][c][O];111.0432:C([C])(c([c])c([c])[O])=O;111.0809:[C]([C])([C])c([c])o[c][c];121.1015:[C]([C])([C])[c][c]c([c])[c][c];125.0126:C([C])([c]c([c][c]o)[O])=O;125.0594:[C]([C])([C])[c]o[c][c][c][O];183.0979:[C]([C])([C])[c]o[c][c]c([c]C([C])=O)[O] 218.094294308 CNP0278267 C13H14O3 79.0206:[C5H2O]+H+;85.0636:[C5H8O]+H+;107.0026:[C6H3O2]+;111.0432:[C6H6O2]+H+;111.0809:[C7H9O+H]+H+;121.1015:[C9H10+2H]+H+;125.0126:[C6H5O3]+;125.0594:[C7H9O2]+;183.0979:[C10H12O3+2H]+H+ UHFFFAOYSA AGCTVCFSNYYNGJ 119.2761475997674 79.0206_248.0;85.0636_137.8;107.0026_151.6;111.0432_237.7;111.0809_327.3;121.1015_158.5;125.0126_137.8;125.0594_137.8;183.0979_137.8 9 36 1166 1166_CNP0278267 0.8376415407265918 0.7152748948732918 InChI=1S/C13H14O3/c1-7(2)12-6-9-11(16-12)5-4-10(15)13(9)8(3)14/h4-5,12,15H,1,6H2,2-3H3 1584.0;708.0;1056.0;1224.0;1672.0;2144.0;2396.0;1772.0 2 79.0206:C([C])([c][c][c])=O;85.0636:C(=[C])([C])[C]([C])[O];107.0026:[c]1[c]c([c][c]c1[O])[O];111.0432:[c][c]c([c]C([C])=O)[O];111.0809:C(=[C])([C])[C]([C])O[c][c];121.1015:[c]([c])[c][c][C][C]C(=[C])[C];125.0594:[c]([c][c][O])c1[c][C][C]O1;183.0979:C(=[C])([C])[C]([C][c]c(C([C])=O)[c][O])[O] 218.094294308 CNP0299887 C13H14O3 79.0206:[C5H3O]+;85.0636:[C5H8O]+H+;107.0026:[C6H3O2]+;111.0432:[C6H6O2]+H+;111.0809:[C7H9O+H]+H+;121.1015:[C9H10+2H]+H+;125.0594:[C7H6O2+2H]+H+;183.0979:[C10H12O3+2H]+H+ UHFFFAOYSA YUADKBVRHLVSAI 118.87001687819009 79.0206_248.0;85.0636_137.8;107.0026_151.6;111.0432_237.7;111.0809_327.3;121.1015_158.5;125.0594_137.8;183.0979_137.8 8 36 1166 1166_CNP0299887 0.8368485606199417 0.7021688550171475 InChI=1S/C13H14O3/c1-8(14)10-6-9-4-5-13(2,3)16-12(9)11(15)7-10/h4-7,15H,1-3H3 1584.0;708.0;1056.0;1224.0;2296.0;2384.0;2196.0;1572.0 2 79.0206:C([C])([c][c][c])=O;85.0636:[C](=[C])C([C])([C])[O];107.0026:[c]1[c][c][c]c(c1[O])[O];111.0432:C([C])(c([c])[c][c][O])=O;111.0809:[C](=[C][c][c])C([C])([C])[O];125.0126:C([C])([c][c]c([c][O])[O])=O;125.0594:[C](=[C])C([C])([C])O[c][c][O];183.0979:C([C])([c][c]c([c]OC([C])([C])[C])[O])=O 218.094294308 CNP0120460 C13H14O3 79.0206:[C5H3O]+;85.0636:[C5H8O]+H+;107.0026:[C6H3O2]+;111.0432:[C6H6O2]+H+;111.0809:[C7H9O+H]+H+;125.0126:[C6H5O3]+;125.0594:[C7H9O2]+;183.0979:[C10H12O3+2H]+H+ UHFFFAOYSA ZGQPPXFOPXPHJR 116.69195192711686 79.0206_248.0;85.0636_137.8;107.0026_151.6;111.0432_237.7;111.0809_327.3;125.0126_137.8;125.0594_137.8;183.0979_137.8 8 36 1166 1166_CNP0120460 0.8282678728744166 0.6994139760697136 InChI=1S/C13H14O3/c14-11-10-5-2-1-4-9(10)8-13(15)6-3-7-16-12(11)13/h1-2,4-5,12,15H,3,6-8H2 1920.0;1256.0;2032.0;1056.0;1932.0;2384.0;1932.0;1056.0 2 79.0206:[c]([c])c([c])[C]=O;85.0636:[C]1[C][C]O[C][C]1;107.0026:[c]([c])[c][c]C([C][O])=O;111.0432:[C]1[C][C]O[C]([C]=O)[C]1;111.0809:[C]([C][C])[C]([C][c][c])[O];125.0126:[c]1[C][C]([C](C([c]1)=O)[O])[O];125.0594:[C]1[C][C]O[C]([C]=O)[C]1[C];183.0979:[c]([c])[c]C([C]1C([C][C][C]O1)([C])[O])=O 218.094294308 CNP0379571 C13H14O3 79.0206:[C5H2O]+H+;85.0636:[C5H6O+2H]+H+;107.0026:[C6H4O2-H]+;111.0432:[C6H6O2]+H+;111.0809:[C7H10O]+H+;125.0126:[C6H4O3]+H+;125.0594:[C7H8O2]+H+;183.0979:[C10H12O3+2H]+H+ UHFFFAOYSA DHPNNQBUJMKFRS 116.23412444103286 79.0206_248.0;85.0636_137.8;107.0026_151.6;111.0432_237.7;111.0809_327.3;125.0126_137.8;125.0594_137.8;183.0979_137.8 8 36 1166 1166_CNP0379571 0.8496476078022009 0.6940428118573316 InChI=1S/C13H14O3/c1-8-4-10(6-11(14)5-8)9-2-3-12(15)13(16)7-9/h2-3,5,7,10,15-16H,4,6H2,1H3 1244.0;1508.0;2120.0;448.0;448.0;2120.0;2020.0 2 79.0206:[C]([C])=[C]C([C])=O;85.0636:[C]([C])[C]C([C])=O;107.0026:[c]([c]c(c([c])[O])[O])[C];111.0432:[c]1[c][c][c]c(c1[O])[O];111.0809:C=1([C])[C][C][C]C([C]1)=O;121.1015:[c][c]c([c])[C][C]C([C])=[C];125.0594:[c]([c]c(c([c])[O])[O])[C][C] 218.094294308 CNP0132802 C13H14O3 79.0206:[C5H5O-2H]+;85.0636:[C5H6O+2H]+H+;107.0026:[C6H5O2-2H]+;111.0432:[C6H5O2+H]+H+;111.0809:[C7H9O+H]+H+;121.1015:[C9H10+2H]+H+;125.0594:[C7H7O2+H]+H+ UHFFFAOYSA QLNZFAWSIZEBMB 115.34150205884444 79.0206_248.0;85.0636_137.8;107.0026_151.6;111.0432_237.7;111.0809_327.3;121.1015_158.5;125.0594_137.8 7 36 1166 1166_CNP0132802 0.8321042797431989 0.6921493782076713 InChI=1S/C13H14O3/c1-9(14)15-11-5-4-6-12-10(11)7-8-13(2,3)16-12/h4-8H,1-3H3 1932.0;708.0;1068.0;1224.0;1936.0;2144.0;2396.0;2384.0 2 79.0206:[C]=[C][c]c([c])[O];85.0636:[C](=[C])C([C])([C])[O];107.0026:[c]1[c][c]c([c]c1[O])[O];111.0432:[c]([c][c])[c]OC([C])=O;111.0809:[c]([c])[c]OC([C])([C])[C];121.1015:[c]([c])[c][c][C]=[C][C]([C])[C];125.0594:[C]=[C][c]c([c])OC([C])=O;183.0979:[C](=[C][c]c([c])OC([C])=O)C([C])([C])[O] 218.094294308 CNP0000253 C13H14O3 79.0206:[C5H3O]+;85.0636:[C5H8O]+H+;107.0026:[C6H3O2]+;111.0432:[C6H6O2]+H+;111.0809:[C7H9O+H]+H+;121.1015:[C9H10+2H]+H+;125.0594:[C7H6O2+2H]+H+;183.0979:[C10H12O3+2H]+H+ UHFFFAOYSA GMZYYFZNGOWVMM 115.02683633870514 79.0206_248.0;85.0636_137.8;107.0026_151.6;111.0432_237.7;111.0809_327.3;121.1015_158.5;125.0594_137.8;183.0979_137.8 8 36 1166 1166_CNP0000253 0.823696066227907 0.6917234235137012 InChI=1S/C13H14O3/c1-9(5-4-6-11(3)14)12-8-7-10(2)13(15)16-12/h4-8H,1-3H3 1256.0;1244.0;448.0;448.0;1520.0;1508.0 2 79.0206:C([C])(=[C])c([c])o;107.0026:C([C])(=[C])c([c])oc=O;111.0432:[c]1[c]c([C])c(=O)o[c]1;111.0809:[C]([C]=[C]C([C])=O)=[C][C];121.1015:[C]([C])=C([C])[c][c][c][c][C];125.0594:[c]([c])c(C([C])=[C])oc=O 218.094294308 CNP0431948 C13H14O3 79.0206:[C5H5O-2H]+;107.0026:[C6H5O2-2H]+;111.0432:[C6H5O2+H]+H+;111.0809:[C7H9O+H]+H+;121.1015:[C9H10+2H]+H+;125.0594:[C7H6O2+2H]+H+ UHFFFAOYSA NKUGIFTZCJFJTF 114.9560478320422 79.0206_248.0;107.0026_151.6;111.0432_237.7;111.0809_327.3;121.1015_158.5;125.0594_137.8 6 36 1166 1166_CNP0431948 0.8215894510479003 0.6891631836865456 InChI=1S/C13H14O3/c1-3-4-9-6-12(15)10-5-8(2)11(14)7-13(10)16-9/h3-5,7,9,14H,6H2,1-2H3 1256.0;708.0;1056.0;808.0;2284.0;2132.0;2032.0;1572.0 2 79.0206:[C](=[C])[C][C][C]=O;85.0636:[C]([C])=[C][C]([C])[O];107.0026:[c]1[c][c]c([c]c1[O])[O];111.0432:[C]([C])=[C][C]([C][C]=O)[O];111.0809:[C]([C])=[C][C]([C])O[c][c];120.9809:c([c])([C]=O)c([c][c][O])[O];125.0126:c([c])([C]=O)c([c][c][O])[O];125.0594:[C]([C])=[C][C]O[c][c][c][O] 218.094294308 CNP0429869 C13H14O3 79.0206:[C5H5O-2H]+;85.0636:[C5H8O]+H+;107.0026:[C6H3O2]+;111.0432:[C6H8O2-H]+;111.0809:[C7H9O+H]+H+;120.9809:[C6H3O3-2H]+;125.0126:[C6H3O3+H]+H+;125.0594:[C7H8O2]+H+ UHFFFAOYSA IGGXNHPZFBZIBM 114.53056700830923 79.0206_248.0;85.0636_137.8;107.0026_151.6;111.0432_237.7;111.0809_327.3;120.9809_241.1;125.0126_137.8;125.0594_137.8 8 36 1166 1166_CNP0429869 0.8233090096029054 0.6710310541330867 InChI=1S/C13H14O3/c1-13(2)8-7-9-10(12(14)15-3)5-4-6-11(9)16-13/h4-8H,1-3H3 1584.0;708.0;2384.0;1224.0;1936.0;2144.0;2396.0;2384.0 2 79.0206:[c]([c][c])[c][C]=O;85.0636:[C](=[C])C([C])([C])[O];107.0026:[C]=[C][c][c]C(=O)O[C];111.0432:[c]([c][c])[c]C(=O)O[C];111.0809:[c]([c])[c]OC([C])([C])[C];121.1015:[c]([c])[c][c][C]=[C][C]([C])[C];125.0594:[C]=[C][c]c([c])C(=O)O[C];183.0979:[C](=[C][c]c([c])C(=O)O[C])C([C])([C])[O] 218.094294308 CNP0049726 C13H14O3 79.0206:[C5H2O]+H+;85.0636:[C5H8O]+H+;107.0026:[C6H5O2-2H]+;111.0432:[C6H6O2]+H+;111.0809:[C7H9O+H]+H+;121.1015:[C9H10+2H]+H+;125.0594:[C7H6O2+2H]+H+;183.0979:[C10H12O3+2H]+H+ UHFFFAOYSA LSPJWTLKSRRFNV 111.5172268764163 79.0206_248.0;85.0636_137.8;107.0026_151.6;111.0432_237.7;111.0809_327.3;121.1015_158.5;125.0594_137.8;183.0979_137.8 8 36 1166 1166_CNP0049726 0.8105358579321206 0.6681052549273563 InChI=1S/C13H14O3/c1-4-15-10-5-6-11-8(2)9(3)13(14)16-12(11)7-10/h5-7H,4H2,1-3H3 1772.0;1324.0;1068.0;1572.0;2384.0;2384.0;2284.0;1584.0 2 79.0206:[c][c]c([c])O[C];85.0636:[C]([C])Oc([c])[c];107.0026:[c]1[c]c([c]c([c]1)o)[O];111.0432:[c]([C])c([C])c(=O)o[c];111.0809:[C]([C])Oc([c][c][c])[c];125.0126:[C]([C])O[c][c][c]oc=O;125.0594:[C]([C])Oc([c][c])[c][c]o;183.0979:[C]([C])O[c][c][c]oc(c([C])[c][C])=O 218.094294308 CNP0208253 C13H14O3 79.0206:[C5H5O-2H]+;85.0636:[C5H7O+H]+H+;107.0026:[C6H3O2]+;111.0432:[C6H6O2]+H+;111.0809:[C7H8O+2H]+H+;125.0126:[C6H6O3-H]+;125.0594:[C7H8O2]+H+;183.0979:[C10H12O3+2H]+H+ UHFFFAOYSA DHCNDDIKPFLNAO 111.0309945153197 79.0206_248.0;85.0636_137.8;107.0026_151.6;111.0432_237.7;111.0809_327.3;125.0126_137.8;125.0594_137.8;183.0979_137.8 8 36 1166 1166_CNP0208253 0.8075262668530917 0.6575638821310124 InChI=1S/C13H14O3/c1-8(14)6-12-10-7-9(15)4-5-11(10)13(2,3)16-12/h4-7,15H,1-3H3 1672.0;1144.0;2032.0;1044.0;1439.0;2384.0;796.0 2 79.0206:[c]([c]c([c])[O])[c];85.0636:[C](=[C])O[C]([C])[C];107.0026:C([C])([C]=C([c][c])[O])=O;111.0432:[C]([C]=[C]O[C]([C])[C])=O;111.0809:[C]([C])[C]=[C]O[C]([C])[C];125.0594:C([C])([C]=[C]O[C]([C])[C])=O;183.0979:C([C])([C]=C([c][c][c][O])O[C]([C])[C])=O 218.094294308 CNP0176113 C13H14O3 79.0206:[C5H4O-H]+;85.0636:[C5H7O+H]+H+;107.0026:[C6H4O2-H]+;111.0432:[C6H7O2]+;111.0809:[C7H10O]+H+;125.0594:[C7H10O2-H]+;183.0979:[C10H12O3+2H]+H+ UHFFFAOYSA HPHLMVQWIOPSME 109.27914614037756 79.0206_248.0;85.0636_137.8;107.0026_151.6;111.0432_237.7;111.0809_327.3;125.0594_137.8;183.0979_137.8 7 36 1166 1166_CNP0176113 0.803733346244779 0.6527594170231077 InChI=1S/C13H14O3/c1-3-5-9-8-10(14)13-11(15-2)6-4-7-12(13)16-9/h4,6-8H,3,5H2,1-2H3 1256.0;708.0;1068.0;808.0;1936.0;2396.0;2184.0 2 79.0206:[C]([C])[c][c]c=O;85.0636:[C]([C])[C]c([c])o;107.0026:[c]1[c][c]c([c]c1[O])o;111.0432:[C]([C])[C]c([c]c=O)o;111.0809:[C]([C])[C][c]o[c][c][c];125.0594:[C]([C])[C]c([c]c=O)o[c];183.0979:[C]([C])[C]c([c]c([c]c([c])O[C])=O)o 218.094294308 CNP0071453 C13H14O3 79.0206:[C5H5O-2H]+;85.0636:[C5H8O]+H+;107.0026:[C6H3O2]+;111.0432:[C6H8O2-H]+;111.0809:[C7H9O+H]+H+;125.0594:[C7H8O2]+H+;183.0979:[C10H12O3+2H]+H+ UHFFFAOYSA NXPKLVRCZBVUOI 108.4807022797574 79.0206_248.0;85.0636_137.8;107.0026_151.6;111.0432_237.7;111.0809_327.3;125.0594_137.8;183.0979_137.8 7 36 1166 1166_CNP0071453 0.7983502490929166 0.6486512658501629 InChI=1S/C13H14O3/c1-3-4-10-5-9-6-11(8(2)14)12(15)7-13(9)16-10/h3-4,6-7,10,15H,5H2,1-2H3 1584.0;708.0;1056.0;1224.0;1672.0;2144.0;2196.0;1672.0 2 79.0206:C([C])(c([c])[c])=O;85.0636:[C]([C])=[C][C]([C])[O];107.0026:[c]1[c][c]c([c]c1[O])[O];111.0432:C([C])(c([c])c([c])[O])=O;111.0809:[C]([C])=[C][C]([C])O[c][c];121.1015:[C]([C])=[C][C][C]c([c])[c][c];125.0126:C([C])([c]c([c][c][O])[O])=O;125.0594:C([C])(c([c][c][C])[c][O])=O 218.094294308 CNP0173368 C13H14O3 79.0206:[C5H3O]+;85.0636:[C5H8O]+H+;107.0026:[C6H3O2]+;111.0432:[C6H6O2]+H+;111.0809:[C7H9O+H]+H+;121.1015:[C9H10+2H]+H+;125.0126:[C6H5O3]+;125.0594:[C7H7O2+H]+H+ UHFFFAOYSA BUMHLZPAQKNDBJ 107.7979773543249 79.0206_248.0;85.0636_137.8;107.0026_151.6;111.0432_237.7;111.0809_327.3;121.1015_158.5;125.0126_137.8;125.0594_137.8 8 36 1166 1166_CNP0173368 0.7970747589133764 0.6486512658501629 InChI=1S/C13H14O3/c1-7(2)12-5-9-4-11(15)10(8(3)14)6-13(9)16-12/h4,6,12,15H,1,5H2,2-3H3 1584.0;708.0;1056.0;1224.0;1672.0;2144.0;2196.0;1672.0 2 79.0206:C([C])([c][c][c])=O;85.0636:C(=[C])([C])[C]([C])[O];107.0026:[c]1[c]c([c][c]c1[O])[O];111.0432:C([C])(c([c])c([c])[O])=O;111.0809:C(=[C])([C])[C]([C])O[c][c];121.1015:C(=[C])([C])[C][C]c([c])[c][c];125.0126:C([C])(c([c][c][O])[c][O])=O;125.0594:C([C])([c]c([c][c][C])[O])=O 218.094294308 CNP0199513 C13H14O3 79.0206:[C5H3O]+;85.0636:[C5H8O]+H+;107.0026:[C6H3O2]+;111.0432:[C6H6O2]+H+;111.0809:[C7H9O+H]+H+;121.1015:[C9H10+2H]+H+;125.0126:[C6H5O3]+;125.0594:[C7H7O2+H]+H+ UHFFFAOYSA JYAXBEAUMFLFQK 107.7979773543249 79.0206_248.0;85.0636_137.8;107.0026_151.6;111.0432_237.7;111.0809_327.3;121.1015_158.5;125.0126_137.8;125.0594_137.8 8 36 1166 1166_CNP0199513 0.7984201094467182 0.6486512658501629 InChI=1S/C13H14O3/c1-7(2)12-5-9-4-10(8(3)14)11(15)6-13(9)16-12/h4,6,12,15H,1,5H2,2-3H3 1584.0;708.0;1056.0;1224.0;1672.0;2144.0;2196.0;1672.0 2 79.0206:C([C])(c([c])[c])=O;85.0636:C(=[C])([C])[C]([C])[O];107.0026:[c]1[c][c]c([c]c1[O])[O];111.0432:C([C])(c([c])c([c])[O])=O;111.0809:C(=[C])([C])[C]([C])O[c][c];121.1015:C(=[C])([C])[C][C]c([c])[c][c];125.0126:C([C])([c]c([c][c][O])[O])=O;125.0594:C([C])(c([c][c][C])[c][O])=O 218.094294308 CNP0260562 C13H14O3 79.0206:[C5H3O]+;85.0636:[C5H8O]+H+;107.0026:[C6H3O2]+;111.0432:[C6H6O2]+H+;111.0809:[C7H9O+H]+H+;121.1015:[C9H10+2H]+H+;125.0126:[C6H5O3]+;125.0594:[C7H7O2+H]+H+ UHFFFAOYSA FHJSLVLVJPGFRY 107.7979773543249 79.0206_248.0;85.0636_137.8;107.0026_151.6;111.0432_237.7;111.0809_327.3;121.1015_158.5;125.0126_137.8;125.0594_137.8 8 36 1166 1166_CNP0260562 0.7981085417886009 0.6356018028454776 InChI=1S/C13H14O3/c1-8(14)10-5-4-9-6-7-13(2,3)16-12(9)11(10)15/h4-7,15H,1-3H3 1584.0;708.0;1056.0;1224.0;2296.0;2144.0;2196.0;1572.0 2 79.0206:C([C])(c([c])[c])=O;85.0636:[C](=[C])C([C])([C])[O];107.0026:[c]1[c][c]c(c([c]1)[O])[O];111.0432:[c]([c])c(C([C])=O)[c][O];111.0809:[C](=[C][c][c])C([C])([C])[O];121.1015:[c][c]c([C]=[C][C]([C])[C])[c];125.0126:C([C])(c([c])c([c][O])[O])=O;125.0594:[C](=[C])C([C])([C])O[c][c][O] 218.094294308 CNP0253104 C13H14O3 79.0206:[C5H3O]+;85.0636:[C5H8O]+H+;107.0026:[C6H3O2]+;111.0432:[C6H6O2]+H+;111.0809:[C7H9O+H]+H+;121.1015:[C9H10+2H]+H+;125.0126:[C6H5O3]+;125.0594:[C7H9O2]+ UHFFFAOYSA VNFUBWGCLFVKCB 105.62931479013264 79.0206_248.0;85.0636_137.8;107.0026_151.6;111.0432_237.7;111.0809_327.3;121.1015_158.5;125.0126_137.8;125.0594_137.8 8 36 1166 1166_CNP0253104 0.7894517959679895 0.626818971667152 InChI=1S/C13H14O3/c1-8-7-9-5-4-6-10(15-2)11(9)12(14)13(8)16-3/h4-7,14H,1-3H3 1684.0;1324.0;2648.0;1324.0;2648.0;2648.0;2648.0;1836.0 2 79.0206:c([C])([c])[c][c][O];85.0636:c([C])([c])[c]O[C];107.0026:c([c])(c([c])[c][O])O[C];111.0432:c([C])([c])c([c][O])O[C];111.0809:c([C])([c][c][c])[c]O[C];125.0126:[c]([c]O[C])c([c]O[C])[O];125.0594:c([C])([c])c(c([c])[O])O[C];183.0979:c([C])([c])c(c([c]c([c])O[C])[O])O[C] 218.094294308 CNP0365497 C13H14O3 79.0206:[C5H4O-H]+;85.0636:[C5H7O+H]+H+;107.0026:[C6H5O2-2H]+;111.0432:[C6H8O2-H]+;111.0809:[C7H8O+2H]+H+;125.0126:[C6H7O3-2H]+;125.0594:[C7H8O2]+H+;183.0979:[C10H12O3+2H]+H+ UHFFFAOYSA VQDXCCFXQBHOOS 104.16971471484857 79.0206_248.0;85.0636_137.8;107.0026_151.6;111.0432_237.7;111.0809_327.3;125.0126_137.8;125.0594_137.8;183.0979_137.8 8 36 1166 1166_CNP0365497 0.7808968270193779 0.6131604505699924 InChI=1S/C13H14O3/c1-8(14)9-4-5-10-11(15)7-13(2,3)16-12(10)6-9/h4-6H,7H2,1-3H3 1572.0;708.0;1772.0;1672.0;2020.0;2384.0;1224.0 2 79.0206:[c][c]c([c])[C]=O;85.0636:[C]([C][C]([C])[C])=O;107.0026:C1([C][C]([C])O[c][c]1)=O;111.0432:C1([C][C]([C])O[c][c]1)=O;111.0809:c([c])([c])OC([C])([C])[C];125.0594:C1([C]C([C])([C])O[c][c]1)=O;183.0979:C([C])([c][c][c]OC([C])([C])[C][C]=O)=O 218.094294308 CNP0081628 C13H14O3 79.0206:[C5H3O]+;85.0636:[C5H8O]+H+;107.0026:[C6H5O2-2H]+;111.0432:[C6H5O2+H]+H+;111.0809:[C7H9O+H]+H+;125.0594:[C7H8O2]+H+;183.0979:[C10H12O3+2H]+H+ UHFFFAOYSA ZBQWMRJUOVGMTE 101.89983407876376 79.0206_248.0;85.0636_137.8;107.0026_151.6;111.0432_237.7;111.0809_327.3;125.0594_137.8;183.0979_137.8 7 36 1166 1166_CNP0081628 0.7790896087189563 0.6128240743370427 InChI=1S/C13H14O3/c1-8(14)9-4-5-12-10(6-9)11(15)7-13(2,3)16-12/h4-6H,7H2,1-3H3 1572.0;708.0;1772.0;1672.0;2020.0;2396.0;1224.0 2 79.0206:[c][c]c([c])[C]=O;85.0636:[C]([C][C]([C])[C])=O;107.0026:C1([C][C]([C])O[c][c]1)=O;111.0432:C1([C][C]([C])O[c][c]1)=O;111.0809:c([c])([c])OC([C])([C])[C];125.0594:C1([C]C([C])([C])O[c][c]1)=O;183.0979:C([C])([c][c][c]C([C]C([C])([C])[O])=O)=O 218.094294308 CNP0271027 C13H14O3 79.0206:[C5H3O]+;85.0636:[C5H8O]+H+;107.0026:[C6H5O2-2H]+;111.0432:[C6H5O2+H]+H+;111.0809:[C7H9O+H]+H+;125.0594:[C7H8O2]+H+;183.0979:[C10H12O3+2H]+H+ UHFFFAOYSA CKWLEUNYCBGFGC 101.84393242644136 79.0206_248.0;85.0636_137.8;107.0026_151.6;111.0432_237.7;111.0809_327.3;125.0594_137.8;183.0979_137.8 7 36 1166 1166_CNP0271027 0.7784398719599224 0.6099947959238124 InChI=1S/C13H14O3/c1-7(2)13-12(15)10-6-9(8(3)14)4-5-11(10)16-13/h4-6,12-13,15H,1H2,2-3H3 1572.0;708.0;1772.0;1672.0;2144.0;2396.0;1224.0 2 79.0206:[c][c]c([c])[C]=O;85.0636:C(=[C])([C])[C][C][O];107.0026:[C](=[C])[C]1[C]([c][c]O1)[O];111.0432:[C](=[C])[C]1[C]([c][c]O1)[O];111.0809:C(=[C])([C])[C][C]([c][c])[O];125.0594:C(=[C])([C])[C]1[C]([c][c]O1)[O];183.0979:C(=[C])([C])[C]([C]([c][c][c]C([C])=O)[O])[O] 218.094294308 CNP0206678 C13H14O3 79.0206:[C5H3O]+;85.0636:[C5H8O]+H+;107.0026:[C6H5O2-2H]+;111.0432:[C6H5O2+H]+H+;111.0809:[C7H8O+2H]+H+;125.0594:[C7H8O2]+H+;183.0979:[C10H12O3+2H]+H+ UHFFFAOYSA KWZYQHQNOWRQRG 101.37374065102144 79.0206_248.0;85.0636_137.8;107.0026_151.6;111.0432_237.7;111.0809_327.3;125.0594_137.8;183.0979_137.8 7 36 1166 1166_CNP0206678 0.7763779602726993 0.6099947959238124 InChI=1S/C13H14O3/c1-9(15)10-3-4-12-11(7-10)5-6-13(2,8-14)16-12/h3-7,14H,8H2,1-2H3 1572.0;708.0;1772.0;1672.0;2144.0;2396.0;1224.0 2 79.0206:[c][c]c([c])[C]=O;85.0636:[C](=[C])[C]([C])[C][O];107.0026:[C]1=[C][c][c]O[C]1[C][O];111.0432:[C](=[C])C([C])([C][O])O[c];111.0809:[C](=[C][c][c])[C]([C])[C][O];125.0594:[C]1=[C][c][c]OC1([C])[C][O];183.0979:[C](=[C][c][c][c]C([C])=O)C([C])([C][O])[O] 218.094294308 CNP0277753 C13H14O3 79.0206:[C5H3O]+;85.0636:[C5H8O]+H+;107.0026:[C6H5O2-2H]+;111.0432:[C6H8O2-H]+;111.0809:[C7H8O+2H]+H+;125.0594:[C7H8O2]+H+;183.0979:[C10H12O3+2H]+H+ UHFFFAOYSA RTFMELNIBACUEH 101.37374065102144 79.0206_248.0;85.0636_137.8;107.0026_151.6;111.0432_237.7;111.0809_327.3;125.0594_137.8;183.0979_137.8 7 36 1166 1166_CNP0277753 0.7759636763319884 0.6099947959238124 InChI=1S/C13H14O3/c1-8(14)9-3-4-11-10(5-9)6-12(16-11)13(2)7-15-13/h3-5,12H,6-7H2,1-2H3 1572.0;708.0;1772.0;1672.0;2144.0;2396.0;1224.0 2 79.0206:[c][c]c([c])[C]=O;85.0636:[C]([C])C1([C])[C]O1;107.0026:[c]1[C][C]([C]2[C]O2)O[c]1;111.0432:[c]1[C][C]([C]2[C]O2)O[c]1;111.0809:[c]1[C][C]([C]([C])[C])O[c]1;125.0594:[c]1[C][C](C2([C])[C]O2)O[c]1;183.0979:C([C])([c][c][c][C][C](C1([C])[C]O1)[O])=O 218.094294308 CNP0307311 C13H14O3 79.0206:[C5H3O]+;85.0636:[C5H8O]+H+;107.0026:[C6H5O2-2H]+;111.0432:[C6H5O2+H]+H+;111.0809:[C7H8O+2H]+H+;125.0594:[C7H8O2]+H+;183.0979:[C10H12O3+2H]+H+ UHFFFAOYSA GZARMOBQFMOKEQ 101.37374065102144 79.0206_248.0;85.0636_137.8;107.0026_151.6;111.0432_237.7;111.0809_327.3;125.0594_137.8;183.0979_137.8 7 36 1166 1166_CNP0307311 0.777091203616989 0.6069338397925036 InChI=1S/C13H14O3/c1-7(2)9-5-13(15)16-12-6-11(14)8(3)4-10(9)12/h4-7,14H,1-3H3 1256.0;1056.0;808.0;2132.0;2132.0;2184.0;1572.0 2 79.0206:[C]([C])[c][c]c=O;107.0026:[c]1[c][c]c([c]c1[O])o;111.0432:[C]([C])([C])[c][c]c(=O)o;111.0809:[C]([C])([C])c([c])[c][c]o;121.1015:[C]([C])([C])c([c])c([c])[c][c];125.0126:[c]([C])c([c][c]oc=O)[O];125.0594:[C]([C])([C])[c][c]c(=O)o[c] 218.094294308 CNP0324129 C13H14O3 79.0206:[C5H5O-2H]+;107.0026:[C6H3O2]+;111.0432:[C6H8O2-H]+;111.0809:[C7H8O+2H]+H+;121.1015:[C9H10+2H]+H+;125.0126:[C6H5O3]+;125.0594:[C7H8O2]+H+ UHFFFAOYSA UFVKXIXGJJWITR 100.86504684728249 79.0206_248.0;107.0026_151.6;111.0432_237.7;111.0809_327.3;121.1015_158.5;125.0126_137.8;125.0594_137.8 7 36 1166 1166_CNP0324129 0.772388404597131 0.6060768247137324 InChI=1S/C13H14O3/c1-9-12(14)11(16-13(9)15)8-7-10-5-3-2-4-6-10/h2-6,11,14H,7-8H2,1H3 1156.0;908.0;808.0;2032.0;796.0;808.0 2 85.0636:[C]([C])=C([C][C])[O];107.0026:C1([C])=[C][C]([C])OC1=O;111.0432:C1([C])=[C][C]([C])OC1=O;111.0809:[C]([C][c])[C]C(=[C][C])[O];125.0126:[C]([C])[C]1C(=[C]C(=O)O1)[O];125.0594:[C]([C])[C]1[C]=C([C])C(=O)O1 218.094294308 CNP0121014 C13H14O3 85.0636:[C5H7O+H]+H+;107.0026:[C6H5O2-2H]+;111.0432:[C6H5O2+H]+H+;111.0809:[C7H9O+H]+H+;125.0126:[C6H6O3-H]+;125.0594:[C7H7O2+H]+H+ UHFFFAOYSA HVEBVQQBKOIZHU 100.72262133003228 85.0636_137.8;107.0026_151.6;111.0432_237.7;111.0809_327.3;125.0126_137.8;125.0594_137.8 6 36 1166 1166_CNP0121014 0.7902728027241911 0.6014549522003764 InChI=1S/C13H14O3/c1-8(7-14)13-6-11-5-10(9(2)15)3-4-12(11)16-13/h3-5,13-14H,1,6-7H2,2H3 1572.0;708.0;2396.0;1672.0;2144.0;2396.0;1224.0 2 79.0206:[c][c]c([c])[C]=O;85.0636:C(=[C])([C][O])[C][C];107.0026:[c]([c][c]C([C])=O)[c][O];111.0432:C(=[C])([C][O])[C]([C])O[c];111.0809:C(=[C])([C][O])[C][C][c][c];125.0594:C(=[C])([C][O])[C]1[C][c][c]O1;183.0979:C(=[C])([C][O])[C]([C][c][c][c]C([C])=O)[O] 218.094294308 CNP0240267 C13H14O3 79.0206:[C5H3O]+;85.0636:[C5H8O]+H+;107.0026:[C6H5O2-2H]+;111.0432:[C6H8O2-H]+;111.0809:[C7H8O+2H]+H+;125.0594:[C7H8O2]+H+;183.0979:[C10H12O3+2H]+H+ UHFFFAOYSA JRWKMIYLVXKKAN 99.95452214521636 79.0206_248.0;85.0636_137.8;107.0026_151.6;111.0432_237.7;111.0809_327.3;125.0594_137.8;183.0979_137.8 7 36 1166 1166_CNP0240267 0.7714984635406359 0.5914619511462641 InChI=1S/C13H14O3/c14-11-8-12(16-13(15)9-11)7-6-10-4-2-1-3-5-10/h1-7,11-12,14H,8-9H2 2032.0;1156.0;2020.0;972.0;2032.0;1244.0;808.0 2 79.0206:[C](=[C][c][c])[C][O];85.0636:[C](=[C])[C][C][C][O];107.0026:[C](=[C][c][c])[C]O[C]=O;111.0432:[C]1[C][C]([C])OC([C]1)=O;111.0809:[C](=[C][c])[C][C][C]([C])[O];125.0126:[C](=[C])[C]OC([C][C][O])=O;125.0594:[C](=[C])[C]1[C][C][C]C(=O)O1 218.094294308 CNP0187056 C13H14O3 79.0206:[C5H4O-H]+;85.0636:[C5H7O+H]+H+;107.0026:[C6H4O2-H]+;111.0432:[C6H6O2]+H+;111.0809:[C7H9O+H]+H+;125.0126:[C6H7O3-2H]+;125.0594:[C7H7O2+H]+H+ UHFFFAOYSA LATSAVAHDMSYNE 98.2938065064038 79.0206_248.0;85.0636_137.8;107.0026_151.6;111.0432_237.7;111.0809_327.3;125.0126_137.8;125.0594_137.8 7 36 1166 1166_CNP0187056 0.8032341579169759 0.5881240857936813 InChI=1S/C13H14O3/c1-7-8(2)13(14)16-12-9(3)11(15-4)6-5-10(7)12/h5-6H,1-4H3 1772.0;1324.0;1572.0;1572.0;2384.0;2132.0;2284.0;1584.0 2 79.0206:[c]([c])c([c])O[C];85.0636:[c]([C])c([c])O[C];107.0026:c1([C])[c][c][c]oc1=O;111.0432:[c]([C])c([C])c(=O)o[c];111.0809:[c]([c][c])c([c][C])O[C];121.1015:c([C])([c][C])c([c])[c][c][C];125.0126:c([C])([c]O[C])[c]oc=O;125.0594:[c]([c])c(c([C])[c]o)O[C] 218.094294308 CNP0387045 C13H14O3 79.0206:[C5H5O-2H]+;85.0636:[C5H7O+H]+H+;107.0026:[C6H3O2]+;111.0432:[C6H6O2]+H+;111.0809:[C7H8O+2H]+H+;121.1015:[C9H10+2H]+H+;125.0126:[C6H6O3-H]+;125.0594:[C7H8O2]+H+ UHFFFAOYSA TVWLCJVDJFYZSD 97.73909374681654 79.0206_248.0;85.0636_137.8;107.0026_151.6;111.0432_237.7;111.0809_327.3;121.1015_158.5;125.0126_137.8;125.0594_137.8 8 36 1166 1166_CNP0387045 0.7594764059425682 0.5821057267279667 InChI=1S/C13H14O3/c1-8(7-14)13-6-11-5-10(9(2)15)3-4-12(11)16-13/h3-5,7,9,13,15H,1,6H2,2H3 1672.0;1324.0;1936.0;1572.0;2132.0;2396.0;1584.0 2 79.0206:[c]1[C][C]Oc1[c];85.0636:[C]([C])(c([c])[c])[O];107.0026:[C]([C]=O)[C]1[C][c][c]O1;111.0432:C(=[C])([C]=O)[C]([C])O[c];111.0809:[C]([C])([c][c]c([C])[c])[O];125.0594:[c]([c]c([c])[C]([C])[O])[c][O];183.0979:C(=[C])([C]=O)[C]([C][c][c][c][C]([C])[O])[O] 218.094294308 CNP0319195 C13H14O3 79.0206:[C5H4O-H]+;85.0636:[C5H7O+H]+H+;107.0026:[C6H4O2-H]+;111.0432:[C6H6O2]+H+;111.0809:[C7H8O+2H]+H+;125.0594:[C7H8O2]+H+;183.0979:[C10H12O3+2H]+H+ UHFFFAOYSA JGDJUARGKBAZTQ 96.7389154253794 79.0206_248.0;85.0636_137.8;107.0026_151.6;111.0432_237.7;111.0809_327.3;125.0594_137.8;183.0979_137.8 7 36 1166 1166_CNP0319195 0.7611557142095118 0.5773531912325907 InChI=1S/C13H14O3/c1-8(7-14)13-6-11-5-10(9(2)15)3-4-12(11)16-13/h3-6,8,14H,7H2,1-2H3 1572.0;1355.0;1772.0;1672.0;2679.0;2648.0;1224.0 2 79.0206:[c][c]c([c])[C]=O;85.0636:[C]([C])([C][O])[c][c];107.0026:[C]([C][O])c1[c][c][c]o1;111.0432:[C]([C][O])c1[c][c][c]o1;111.0809:[C]([C])([C][O])[c][c][c][c];125.0594:[C]([C])([C][O])c1[c][c][c]o1;183.0979:[c]([c][c]C([C])=O)[c]o[c][C]([C])[C][O] 218.094294308 CNP0313660 C13H14O3 79.0206:[C5H3O]+;85.0636:[C5H8O]+H+;107.0026:[C6H5O2-2H]+;111.0432:[C6H5O2+H]+H+;111.0809:[C7H9O+H]+H+;125.0594:[C7H8O2]+H+;183.0979:[C10H12O3+2H]+H+ UHFFFAOYSA JQXRWQWSAPEQHU 95.94910163686438 79.0206_248.0;85.0636_137.8;107.0026_151.6;111.0432_237.7;111.0809_327.3;125.0594_137.8;183.0979_137.8 7 36 1166 1166_CNP0313660 0.7581465603624672 0.5773531912325907 InChI=1S/C13H14O3/c1-8(14)9-4-5-11-10(6-9)7-12(16-11)13(2,3)15/h4-7,15H,1-3H3 1572.0;1355.0;1772.0;1672.0;2679.0;2648.0;1224.0 2 79.0206:[c][c]c([c])[C]=O;85.0636:[c]([c])C([C])([C])[O];107.0026:[c]1[c]c([C]([C])[O])o[c]1;111.0432:[c]1[c]c([C]([C])[O])o[c]1;111.0809:[c]([c])[c][c]C([C])([C])[O];125.0594:[c]1[c]c(C([C])([C])[O])o[c]1;183.0979:[c]([c][c]C([C])=O)[c]o[c]C([C])([C])[O] 218.094294308 CNP0366741 C13H14O3 79.0206:[C5H3O]+;85.0636:[C5H8O]+H+;107.0026:[C6H5O2-2H]+;111.0432:[C6H5O2+H]+H+;111.0809:[C7H9O+H]+H+;125.0594:[C7H8O2]+H+;183.0979:[C10H12O3+2H]+H+ UHFFFAOYSA JJKBKOOIAOIYSD 95.94910163686438 79.0206_248.0;85.0636_137.8;107.0026_151.6;111.0432_237.7;111.0809_327.3;125.0594_137.8;183.0979_137.8 7 36 1166 1166_CNP0366741 0.7571634870041606 0.5731882029916655 InChI=1S/C13H14O3/c1-7(2)13-12(15)10-6-9(8(3)14)4-5-11(10)16-13/h4-6,8,14H,1-3H3 1772.0;1324.0;1572.0;1932.0;2384.0;2396.0;1584.0 2 79.0206:[c][c]c([c])[C][O];85.0636:[C]([C])(c([c])[c])[O];107.0026:[C]([C])=C1C([c][c]O1)=O;111.0432:[C]([C])([c][c][c][c][O])[O];111.0809:[c]([c])[c]O[C]=C([C])[C];125.0594:[c]([c]c([c])[C]([C])[O])[c][O];183.0979:C([C])([C])=C(C([c][c][c][C]([C])[O])=O)[O] 218.094294308 CNP0151837 C13H14O3 79.0206:[C5H5O-2H]+;85.0636:[C5H7O+H]+H+;107.0026:[C6H3O2]+;111.0432:[C6H6O2]+H+;111.0809:[C7H8O+2H]+H+;125.0594:[C7H8O2]+H+;183.0979:[C10H12O3+2H]+H+ UHFFFAOYSA ROWWZMMEUAEBOW 95.25693107971944 79.0206_248.0;85.0636_137.8;107.0026_151.6;111.0432_237.7;111.0809_327.3;125.0594_137.8;183.0979_137.8 7 36 1166 1166_CNP0151837 0.7529779314523196 0.5595095922236525 InChI=1S/C13H14O3/c1-8-7-10(14)12-9(13(8)16-3)5-4-6-11(12)15-2/h4-7,14H,1-3H3 1684.0;1324.0;2648.0;1324.0;2648.0;2648.0;1836.0 2 79.0206:c([C])([c][c][O])[c];85.0636:c([C])([c])[c]O[C];107.0026:c([c])(c([c])[c][O])O[C];111.0432:c([C])([c][c][O])[c]O[C];111.0809:c([C])([c])c([c][c])O[C];125.0594:c([C])([c]c([c])[O])[c]O[C];183.0979:c([C])([c]c([c]c([c])O[C])[O])[c]O[C] 218.094294308 CNP0186055 C13H14O3 79.0206:[C5H4O-H]+;85.0636:[C5H7O+H]+H+;107.0026:[C6H5O2-2H]+;111.0432:[C6H8O2-H]+;111.0809:[C7H8O+2H]+H+;125.0594:[C7H8O2]+H+;183.0979:[C10H12O3+2H]+H+ UHFFFAOYSA FJUIVSGSOQEMSM 92.98371178386824 79.0206_248.0;85.0636_137.8;107.0026_151.6;111.0432_237.7;111.0809_327.3;125.0594_137.8;183.0979_137.8 7 36 1166 1166_CNP0186055 0.741825553246121 0.5594584894340895 InChI=1S/C13H14O3/c1-3-4-11-6-10-5-9(8(2)14)7-12(15)13(10)16-11/h3-5,7,11,15H,6H2,1-2H3 1584.0;708.0;1056.0;1224.0;2296.0;2196.0;1572.0 2 79.0206:C([C])([c][c][c])=O;85.0636:[C]([C])=[C][C]([C])[O];107.0026:[c]1[c][c]c(c([c]1)[O])[O];111.0432:C([C])(c([c])[c][c][O])=O;111.0809:[C]([C])=[C][C]([C][c][c])[O];125.0126:C([C])([c][c]c([c][O])[O])=O;125.0594:[C]([C])=[C][C]([C])O[c][c][O] 218.094294308 CNP0154547 C13H14O3 79.0206:[C5H3O]+;85.0636:[C5H8O]+H+;107.0026:[C6H3O2]+;111.0432:[C6H6O2]+H+;111.0809:[C7H9O+H]+H+;125.0126:[C6H5O3]+;125.0594:[C7H9O2]+ UHFFFAOYSA FOPGKSTYILHGIZ 92.97521911971714 79.0206_248.0;85.0636_137.8;107.0026_151.6;111.0432_237.7;111.0809_327.3;125.0126_137.8;125.0594_137.8 7 36 1166 1166_CNP0154547 0.7448067491694418 0.5594584894340895 InChI=1S/C13H14O3/c1-7(2)12-6-10-4-9(8(3)14)5-11(15)13(10)16-12/h4-5,12,15H,1,6H2,2-3H3 1584.0;708.0;1056.0;1224.0;2296.0;2196.0;1572.0 2 79.0206:C([C])([c][c][c])=O;85.0636:C(=[C])([C])[C]([C])[O];107.0026:[c]1[c][c]c(c([c]1)[O])[O];111.0432:C([C])(c([c])[c][c][O])=O;111.0809:C(=[C])([C])[C]([C][c][c])[O];125.0126:C([C])([c][c]c([c][O])[O])=O;125.0594:C(=[C])([C])[C]([C])O[c][c][O] 218.094294308 CNP0320548 C13H14O3 79.0206:[C5H3O]+;85.0636:[C5H8O]+H+;107.0026:[C6H3O2]+;111.0432:[C6H6O2]+H+;111.0809:[C7H9O+H]+H+;125.0126:[C6H5O3]+;125.0594:[C7H9O2]+ UHFFFAOYSA GWXUAIFBKMNTQY 92.97521911971714 79.0206_248.0;85.0636_137.8;107.0026_151.6;111.0432_237.7;111.0809_327.3;125.0126_137.8;125.0594_137.8 7 36 1166 1166_CNP0320548 0.7456799977035731 0.5316126934116435 InChI=1S/C13H14O3/c1-3-4-5-6-11(14)10-7-9(2)12(15)8-13(10)16/h3-8,15-16H,1-2H3 796.0;796.0;896.0;1572.0;448.0 2 79.0206:[C](=[C])[C]=[C][C]=O;107.0026:[c]1[c][c]c([c]c1[O])[O];111.0432:[c]1[c][c]c([c]c1[O])[O];125.0126:c([c])([C]=O)c([c][c][O])[O];125.0594:c1([C])[c][c]c([c]c1[O])[O] 218.094294308 CNP0127405 C13H14O3 79.0206:[C5H4O-H]+;107.0026:[C6H4O2-H]+;111.0432:[C6H4O2+2H]+H+;125.0126:[C6H4O3]+H+;125.0594:[C7H7O2+H]+H+ UHFFFAOYSA YNRLVGAXEGGYPN 88.34758537093144 79.0206_248.0;107.0026_151.6;111.0432_237.7;125.0126_137.8;125.0594_137.8 5 36 1166 1166_CNP0127405 0.7279267236435691 0.5316126934116435 InChI=1S/C13H14O3/c1-3-4-5-6-12(15)10-7-8-11(14)9(2)13(10)16/h3-8,14,16H,1-2H3 796.0;796.0;896.0;1572.0;448.0 2 79.0206:[C](=[C])[C]=[C][C]=O;107.0026:[c]1[c][c]c([c]c1[O])[O];111.0432:[c]1[c][c]c([c]c1[O])[O];125.0126:c([C])([c][O])c([c][C]=O)[O];125.0594:[c]1[c][c]c(c([C])c1[O])[O] 218.094294308 CNP0237827 C13H14O3 79.0206:[C5H4O-H]+;107.0026:[C6H4O2-H]+;111.0432:[C6H4O2+2H]+H+;125.0126:[C6H5O3]+;125.0594:[C7H7O2+H]+H+ UHFFFAOYSA GHQDBAZVONWVHX 88.34758537093144 79.0206_248.0;107.0026_151.6;111.0432_237.7;125.0126_137.8;125.0594_137.8 5 36 1166 1166_CNP0237827 0.7279267236435691 0.508160814722799 InChI=1S/C13H14O3/c1-9(8-14)3-4-12-7-11(10(2)15)5-6-13(12)16/h3,5-8,16H,4H2,1-2H3 1572.0;448.0;1672.0;1224.0;1772.0;1224.0 2 79.0206:[c][c]c([c])[C]=O;85.0636:[C][C]=C([C])[C]=O;107.0026:[c]([c]c([c])[C]=O)[c][O];111.0432:[c]([c][c]C([C])=O)[c][O];111.0809:[C]([C]=[C][C])c([c])[c][O];125.0594:[C]([C]=C([C])[C]=O)[c][c][O] 218.094294308 CNP0294620 C13H14O3 79.0206:[C5H3O]+;85.0636:[C5H7O+H]+H+;107.0026:[C6H4O2-H]+;111.0432:[C6H6O2]+H+;111.0809:[C7H8O+2H]+H+;125.0594:[C7H8O2]+H+ UHFFFAOYSA ZDMKUBRRBGKXQT 84.45016741938701 79.0206_248.0;85.0636_137.8;107.0026_151.6;111.0432_237.7;111.0809_327.3;125.0594_137.8 6 36 1166 1166_CNP0294620 0.7158388962112535 0.5011931951341662 InChI=1S/C13H14O3/c1-8(2)11-6-9-5-10(14-3)7-12(15-4)13(9)16-11/h5-7H,1H2,2-4H3 1572.0;1672.0;1324.0;2648.0;2779.0;1967.0 2 79.0206:c1([c])[c][c]o[c]1;107.0026:[c]1[c][c]oc1[c]O[C];111.0432:c([c])([c][c]O[C])O[C];125.0126:[c]([c]c([c]o)O[C])O[C];125.0594:c([c])([c]c([c])O[C])O[C];183.0979:C(=[C])([C])[c]o[c]c([c][c]O[C])O[C] 218.094294308 CNP0224345 C13H14O3 79.0206:[C5H2O]+H+;107.0026:[C6H4O2-H]+;111.0432:[C6H8O2-H]+;125.0126:[C6H7O3-2H]+;125.0594:[C7H8O2]+H+;183.0979:[C10H12O3+2H]+H+ UHFFFAOYSA PXDFJYIPGZJZIZ 83.29223350609301 79.0206_248.0;107.0026_151.6;111.0432_237.7;125.0126_137.8;125.0594_137.8;183.0979_137.8 6 36 1166 1166_CNP0224345 0.7100247980424549 0.4983266655898805 InChI=1S/C13H14O3/c1-8(2)6-13(16)11-7-10(9(3)14)4-5-12(11)15/h4-7,15H,1-3H3 1572.0;448.0;1672.0;1224.0;2167.0;1224.0 2 79.0206:[c][c]c([c])[C]=O;85.0636:C([C])([C])=[C][C]=O;107.0026:[c]([c]c([c])[C]=O)[c][O];111.0432:[c]([c][c]C([C])=O)[c][O];111.0809:C([C])([C])=[C][C][c][c][O];125.0594:C([C])([C])=[C]C([c][c][O])=O 218.094294308 CNP0305880 C13H14O3 79.0206:[C5H3O]+;85.0636:[C5H7O+H]+H+;107.0026:[C6H4O2-H]+;111.0432:[C6H6O2]+H+;111.0809:[C7H8O+2H]+H+;125.0594:[C7H8O2]+H+ UHFFFAOYSA WRPLDZOTTANZGJ 82.81585104425443 79.0206_248.0;85.0636_137.8;107.0026_151.6;111.0432_237.7;111.0809_327.3;125.0594_137.8 6 36 1166 1166_CNP0305880 0.7094485530774374 0.491733574560197 InChI=1S/C13H14O3/c1-9(2)8-16-13-5-4-11(10(3)15)6-12(13)7-14/h4-8H,1-3H3 1572.0;1324.0;1572.0;1324.0;1324.0;1224.0 2 79.0206:[c][c]c([c])[C]=O;85.0636:C([C])([C])=[C]O[c];107.0026:c([c])([c][c][C]=O)[C]=O;111.0432:C([C])([c][c][c][C]=O)=O;111.0809:[c]([c])[c]O[C]=C([C])[C];125.0594:C([C])([C])=[C]O[c][c][C]=O 218.094294308 CNP0162387 C13H14O3 79.0206:[C5H3O]+;85.0636:[C5H7O+H]+H+;107.0026:[C6H3O2]+;111.0432:[C6H5O2+H]+H+;111.0809:[C7H9O+H]+H+;125.0594:[C7H8O2]+H+ UHFFFAOYSA IENDYULYLWXGDA 81.72015923737682 79.0206_248.0;85.0636_137.8;107.0026_151.6;111.0432_237.7;111.0809_327.3;125.0594_137.8 6 36 1166 1166_CNP0162387 0.7057974838489061 0.4794416195560141 InChI=1S/C13H14O3/c1-8-6-9-4-5-10(14)13(16-3)12(9)11(7-8)15-2/h4-7,14H,1-3H3 1684.0;1324.0;1584.0;1836.0;2648.0;2648.0;2548.0 2 79.0206:[c]([c])[c][c]O[C];85.0636:[c]([C])[c][c]O[C];107.0026:[c]1[c][c][c]c(c1[O])[O];111.0432:[c]([c])c(c([c])O[C])[O];111.0809:c([C])([c][c])[c][c]O[C];125.0126:[c]([c]O[C])c([c][O])O[C];125.0594:[c]([c][c][c])c([c]O[C])[O] 218.094294308 CNP0151726 C13H14O3 79.0206:[C5H4O-H]+;85.0636:[C5H7O+H]+H+;107.0026:[C6H3O2]+;111.0432:[C6H6O2]+H+;111.0809:[C7H8O+2H]+H+;125.0126:[C6H7O3-2H]+;125.0594:[C7H7O2+H]+H+ UHFFFAOYSA VQTFXJZYQVWHJA 79.67738532026344 79.0206_248.0;85.0636_137.8;107.0026_151.6;111.0432_237.7;111.0809_327.3;125.0126_137.8;125.0594_137.8 7 36 1166 1166_CNP0151726 0.6953007366931216 0.4738156217258871 InChI=1S/C13H14O3/c1-3-4-9-6-10(14)7-12-13(9)11(15)5-8(2)16-12/h5-7,14H,3-4H2,1-2H3 1772.0;1772.0;1056.0;1836.0;1224.0;1672.0 2 79.0206:[c]([C])[c]c([c])[O];85.0636:[C]([C])[c][c][c][O];107.0026:[c]1[c]c([c]c([c]1)o)[O];111.0432:[c]([C])o[c][c]c([c])[O];111.0809:[C]([C])[C][c][c]c([c])[O];125.0594:c([C])([c])o[c][c]c([c])[O] 218.094294308 CNP0431684 C13H14O3 79.0206:[C5H5O-2H]+;85.0636:[C5H6O+2H]+H+;107.0026:[C6H3O2]+;111.0432:[C6H6O2]+H+;111.0809:[C7H10O]+H+;125.0594:[C7H7O2+H]+H+ UHFFFAOYSA MTUIMYFLUWYOLY 78.74241267993006 79.0206_248.0;85.0636_137.8;107.0026_151.6;111.0432_237.7;111.0809_327.3;125.0594_137.8 6 36 1166 1166_CNP0431684 0.6941614653972006 0.4544505543908629 InChI=1S/C13H14O3/c1-13(9-16-13)12(14)8-5-10-3-6-11(15-2)7-4-10/h3-8H,9H2,1-2H3 1256.0;1532.0;1672.0;348.0;1324.0 2 79.0206:[C](=[C])C([C][C])=O;85.0636:C([C])([C]([C])[C])=O;107.0026:[C](=[C][c])C([C]1[C]O1)=O;111.0432:[C](=[C])C(C1([C])[C]O1)=O;125.0594:[C](=[C][c])C(C1([C])[C]O1)=O 218.094294308 CNP0364151 C13H14O3 79.0206:[C5H5O-2H]+;85.0636:[C5H6O+2H]+H+;107.0026:[C6H4O2-H]+;111.0432:[C6H7O2]+;125.0594:[C7H7O2+H]+H+ UHFFFAOYSA JZHPLWCDDUICIM 75.52417323456355 79.0206_248.0;85.0636_137.8;107.0026_151.6;111.0432_237.7;125.0594_137.8 5 36 1166 1166_CNP0364151 0.6951206302920299 0.4466267963284923 InChI=1S/C13H14O3/c14-12(7-4-8-13(15)16)10-9-11-5-2-1-3-6-11/h1-6,8-10,12,14H,7H2,(H,15,16) 1772.0;1060.0;972.0;1772.0;808.0 2 79.0206:[C](=[C][c][c])[C][O];85.0636:[C]([C])[C]([C]=[C])[O];111.0432:[C]([C]=[C]C(=O)[O])[C][C];111.0809:[c]([c])[c][C]=[C][C]([C])[O];125.0594:[C]([C]=[C]C(=O)[O])[C][C]=[C] 218.094294308 CNP0123014 C13H14O3 79.0206:[C5H5O-2H]+;85.0636:[C5H7O+H]+H+;111.0432:[C6H6O2]+H+;111.0809:[C7H8O+2H]+H+;125.0594:[C7H7O2+H]+H+ UHFFFAOYSA HZIQVOBBWHKQIJ 74.22395948514959 79.0206_248.0;85.0636_137.8;111.0432_237.7;111.0809_327.3;125.0594_137.8 5 36 1166 1166_CNP0123014 0.6937215516668838 0.423500441716041 InChI=1S/C13H14O3/c1-14-11-8-9-6-4-5-7-10(9)12(15-2)13(11)16-3/h4-8H,1-3H3 2548.0;1584.0;2648.0;1784.0;2448.0 2 79.0206:c([c])([c])[c]O[C];111.0432:[c]([c])c([c]O[C])O[C];125.0126:c([c])(c([c]O[C])O[C])[O];125.0594:[c]([c])[c]c([c]O[C])O[C];183.0979:[c]([c])[c]c(c(c([c])O[C])O[C])O[C] 218.094294308 CNP0207753 C13H14O3 79.0206:[C5H4O-H]+;111.0432:[C6H6O2]+H+;125.0126:[C6H7O3-2H]+;125.0594:[C7H8O2]+H+;183.0979:[C10H12O3+2H]+H+ UHFFFAOYSA RANYXVFYAIGDFE 70.38063968905907 79.0206_248.0;111.0432_237.7;125.0126_137.8;125.0594_137.8;183.0979_137.8 5 36 1166 1166_CNP0207753 0.6616449065394615 0.423500441716041 InChI=1S/C13H14O3/c1-14-11-8-12(15-2)13(16-3)10-7-5-4-6-9(10)11/h4-8H,1-3H3 2548.0;1584.0;2648.0;1784.0;2448.0 2 79.0206:c([c])([c])[c]O[C];111.0432:[c][c]c([c]O[C])O[C];125.0126:[c]([c]c([c]O[C])O[C])[O];125.0594:[c]([c])[c]c([c]O[C])O[C];183.0979:[c]([c])[c]c(c([c][c]O[C])O[C])O[C] 218.094294308 CNP0330800 C13H14O3 79.0206:[C5H4O-H]+;111.0432:[C6H6O2]+H+;125.0126:[C6H7O3-2H]+;125.0594:[C7H8O2]+H+;183.0979:[C10H12O3+2H]+H+ UHFFFAOYSA WYZRFRHDHZZWIH 70.38063968905907 79.0206_248.0;111.0432_237.7;125.0126_137.8;125.0594_137.8;183.0979_137.8 5 36 1166 1166_CNP0330800 0.661532316923265 0.4161839038636152 InChI=1S/C13H14O3/c1-7-5-10-12(6-11(7)15-4)16-9(3)8(2)13(10)14/h5-6H,1-4H3 1772.0;1324.0;1572.0;1836.0;1932.0;1584.0 2 79.0206:[c]([c])c([c])O[C];85.0636:[c]([C])c([c])O[C];107.0026:c1([C])[c]c([c][c]o1)=O;111.0432:[c]([C])o[c][c][c]O[C];125.0126:[c]([c]c([c]c=O)o)O[C];125.0594:c([C])([c])c([c][c]o)O[C] 218.094294308 CNP0133607 C13H14O3 79.0206:[C5H5O-2H]+;85.0636:[C5H7O+H]+H+;107.0026:[C6H3O2]+;111.0432:[C6H7O2]+;125.0126:[C6H4O3]+H+;125.0594:[C7H8O2]+H+ UHFFFAOYSA GUZZHVQENWCZPV 69.16471978995254 79.0206_248.0;85.0636_137.8;107.0026_151.6;111.0432_237.7;125.0126_137.8;125.0594_137.8 6 36 1166 1166_CNP0133607 0.6590797570181928 0.4020296805873952 InChI=1S/C13H14O3/c1-9(2)6-12(15)11-7-10(8-14)4-5-13(11)16-3/h4-8H,1-3H3 1324.0;448.0;1572.0;1224.0;1324.0 2 79.0206:[c][c]c([c])[C]=O;85.0636:C([C])([C])=[C][C]=O;107.0026:c([c])([c][c][C]=O)[C]=O;111.0432:[c]([c][c][C]=O)[c]O[C];125.0594:[c]([c]c([c])[C]=O)[c]O[C] 218.094294308 CNP0291991 C13H14O3 79.0206:[C5H4O-H]+;85.0636:[C5H7O+H]+H+;107.0026:[C6H3O2]+;111.0432:[C6H6O2]+H+;125.0594:[C7H7O2+H]+H+ UHFFFAOYSA PVTAYIFLKAIHGG 66.81245946067033 79.0206_248.0;85.0636_137.8;107.0026_151.6;111.0432_237.7;125.0594_137.8 5 36 1166 1166_CNP0291991 0.6540132060603892 0.3914287811994341 InChI=1S/C13H14O3/c1-9(2)4-5-10-11(8-14)13(16-3)7-6-12(10)15/h6-7,14-15H,1,8H2,2-3H3 1572.0;1672.0;1324.0;1684.0;1572.0 2 79.0206:C(#[C])[c][c][C][O];107.0026:C(#[C])c([c][C][O])[c][O];111.0432:[c]([c])c([c][C][O])O[C];125.0126:[c]([c][c][O])c([c][C][O])[O];125.0594:[c]([c])c(c([C][O])[c])O[C] 218.094294308 CNP0288635 C13H14O3 79.0206:[C5H3O]+;107.0026:[C6H4O2-H]+;111.0432:[C6H8O2-H]+;125.0126:[C6H6O3-H]+;125.0594:[C7H8O2]+H+ UHFFFAOYSA GNRILTNARVCLOD 65.05071848779002 79.0206_248.0;107.0026_151.6;111.0432_237.7;125.0126_137.8;125.0594_137.8 5 36 1166 1166_CNP0288635 0.6464779232890415 0.3715589431238627 InChI=1S/C13H14O3/c1-8(2)10-5-9-6-12(14-3)13(15-4)7-11(9)16-10/h5-7H,1H2,2-4H3 1572.0;1324.0;2648.0;1836.0 2 79.0206:c1([c][c]o[c]1)[c];111.0432:c([c])(c([c])O[C])O[C];125.0594:[c]([c])[c]c([c]O[C])O[C];183.0979:C(=[C])([C])[c]o[c][c]c([c]O[C])O[C] 218.094294308 CNP0318031 C13H14O3 79.0206:[C5H2O]+H+;111.0432:[C6H8O2-H]+;125.0594:[C7H8O2]+H+;183.0979:[C10H12O3+2H]+H+ UHFFFAOYSA QKZBZZKLSFFYAH 61.74859226423721 79.0206_248.0;111.0432_237.7;125.0594_137.8;183.0979_137.8 4 36 1166 1166_CNP0318031 0.634550496712086 0.369894155767261 InChI=1S/C13H14O3/c1-14-10-7-8-12(16-3)13-9(10)5-4-6-11(13)15-2/h4-8H,1-3H3 1684.0;1324.0;2648.0;1836.0 2 79.0206:[c]([c][c])[c]O[C];111.0432:[c]([c][c]O[C])[c]O[C];125.0594:[c]([c][c]O[C])c([c])O[C];183.0979:[c]([c][c]O[C])c([c]c([c])O[C])O[C] 218.094294308 CNP0114288 C13H14O3 79.0206:[C5H4O-H]+;111.0432:[C6H8O2-H]+;125.0594:[C7H8O2]+H+;183.0979:[C10H12O3+2H]+H+ UHFFFAOYSA XHNBKOCLAIWDRP 61.471924786325935 79.0206_248.0;111.0432_237.7;125.0594_137.8;183.0979_137.8 4 36 1166 1166_CNP0114288 0.6303215407680012 0.2924044236814953 InChI=1S/C13H14O3/c14-12(10-13(15)16)9-5-4-8-11-6-2-1-3-7-11/h1-9,12,14H,10H2,(H,15,16) 896.0;972.0;808.0 2 85.0636:[C]([C]=[C])=[C][C][O];111.0432:[C]([C])=[C][C][C]C(=O)[O];125.0594:[C]([C]=[C])=[C][C][C]C(=O)[O] 218.094294308 CNP0171347 C13H14O3 85.0636:[C5H6O+2H]+H+;111.0432:[C6H6O2]+H+;125.0594:[C7H7O2+H]+H+ UHFFFAOYSA OSPMYBMOVIBYNI 48.59407065368072 85.0636_137.8;111.0432_237.7;125.0594_137.8 3 36 1166 1166_CNP0171347 0.6085367905089802 0.2875409079984776 InChI=1S/C13H14O3/c1-8-6-9-11(15-2)4-5-12(16-3)13(9)10(14)7-8/h4-7,14H,1-3H3 1684.0;2648.0;1324.0;1836.0 2 79.0206:[c]([c][c])[c]O[C];107.0026:c([c])([c]O[C])[c][c][O];111.0432:[c]([c][c]O[C])[c]O[C];125.0594:[c]([c][c]O[C])c([c])O[C] 218.094294308 CNP0123980 C13H14O3 79.0206:[C5H4O-H]+;107.0026:[C6H5O2-2H]+;111.0432:[C6H8O2-H]+;125.0594:[C7H8O2]+H+ UHFFFAOYSA MNKGODVTPDJAHN 47.78581330329508 79.0206_248.0;107.0026_151.6;111.0432_237.7;125.0594_137.8 4 36 1166 1166_CNP0123980 0.5837759346807931 1.0 InChI=1S/C12H12O3/c1-3-4-5-6-7-8-11(13)9-10-12(14)15-2/h1,6,8,11,13H,9-10H2,2H3 1172.0;612.0;348.0;808.0;348.0;1172.0;808.0;696.0;712.0;972.0;1385.0 2 87.0437:[C]([C])C(=O)O[C];96.9972:C(#[C])C#C[C]=C=[C][C];97.0653:C(=[C])=[C][C]([C][C])[O];111.0434:[C](=[C])[C]([C][C][C]=O)[O];111.0815:[C]([C])=C=[C][C]([C][C])[O];115.075:[C]([C][C][C])C(=O)O[C];125.0588:C(=[C])=[C][C]([C][C][C]=O)[O];127.0742:[C](=[C])[C][C][C]C(=O)O[C];129.0536:[C]([C][C]([C])[O])C(=O)O[C];143.0704:[C](=[C])[C]([C][C]C(=O)O[C])[O];155.0708:C(=[C])=[C][C]([C][C]C(=O)O[C])[O] 204.078644244 CNP0251700 C12H12O3 87.0437:[C4H7O2]+;96.9972:[C8H2-H]+;97.0653:[C6H8O]+H+;111.0434:[C6H6O2]+H+;111.0815:[C7H8O+2H]+H+;115.075:[C6H8O2+2H]+H+;125.0588:[C7H7O2+H]+H+;127.0742:[C7H8O2+2H]+H+;129.0536:[C6H10O3-H]+;143.0704:[C7H10O3]+H+;155.0708:[C8H11O3]+ UHFFFAOYSA JTZDCGBXBVCDGU 165.86317188305554 87.0437_62.0;96.9972_54.4;97.0653_92.3;111.0434_82.2;111.0815_103.7;115.075_151.7;125.0588_51.8;127.0742_64.5;129.0536_139.1;143.0704_51.8;155.0708_51.8 11 52 1050 1050_CNP0251700 1.0 0.9198301626167964 InChI=1S/C12H12O3/c1-2-8(13)7-11-9-5-3-4-6-10(9)12(14)15-11/h3-8,13H,2H2,1H3 2384.0;1156.0;1572.0;1520.0;2284.0;1244.0;2196.0;1056.0;2132.0;1639.0;1772.0;1932.0;2132.0;696.0 2 87.0437:[C]([C])([C]=[C][O])[O];91.0557:[c]1[c][c]c([c][c]1)[C];96.9972:[C]([C]=[C]O[C]=O)[O];97.0653:[C]([C])[C]([C]=[C][c])[O];111.0434:[C]([C])[C][C]=[C]O[C]=O;111.0815:[C]([C])[C]([C]=[C][c][c])[O];115.075:[C]([C])[C]([C]=[C]O[C])[O];120.9803:[C]([C]=C1[c][c]C(=O)O1)[O];125.0588:[C]([C])[C]([C]=C([c][c])[O])[O];127.0742:[C]([C])[C]([C]=C([c][c])[O])[O];129.0536:[C]([C])[C]([C]=[C]O[C]=O)[O];143.0704:[C]([C])[C]([C]=C([c])O[C]=O)[O];149.0246:[c]([c])c1[c]C(=[C][C][O])OC1=O;155.0708:[C]([C])[C]([C]=C([c][c])O[C]=O)[O] 204.078644244 CNP0277142 C12H12O3 87.0437:[C4H5O2+H]+H+;91.0557:[C7H4+2H]+H+;96.9972:[C4H3O3-2H]+;97.0653:[C6H8O]+H+;111.0434:[C6H6O2]+H+;111.0815:[C7H8O+2H]+H+;115.075:[C6H8O2+2H]+H+;120.9803:[C6H3O3-2H]+;125.0588:[C7H8O2]+H+;127.0742:[C7H8O2+2H]+H+;129.0536:[C6H8O3]+H+;143.0704:[C7H8O3+2H]+H+;149.0246:[C8H5O3]+;155.0708:[C8H9O3+H]+H+ UHFFFAOYSA RAGLCXMIVOLFJJ 152.56594836532864 87.0437_62.0;91.0557_53.1;96.9972_54.4;97.0653_92.3;111.0434_82.2;111.0815_103.7;115.075_151.7;120.9803_88.5;125.0588_51.8;127.0742_64.5;129.0536_139.1;143.0704_51.8;149.0246_94.8;155.0708_51.8 14 52 1050 1050_CNP0277142 0.9999849747625993 0.864085405513465 InChI=1S/C12H12O3/c1-8(13)12(2)7-9-5-3-4-6-10(9)11(14)15-12/h3-6H,7H2,1-2H3 2384.0;708.0;696.0;1672.0;2284.0;1244.0;2196.0;1539.0;2132.0;1639.0;1772.0;2132.0;696.0 2 87.0437:C([C])([C]([C])[O])=O;91.0557:[c]1[c][c]c([C])[c][c]1;96.9972:[C]([C])([C]=O)O[C]=O;97.0653:C([C])([C]([C])[C][c])=O;111.0434:[C]([C])C([C])([C])O[C]=O;111.0815:C([C])([C]([C])[C][c][c])=O;115.075:[C]([C])C([C])([C])O[C]=O;125.0588:c1([c])[C][C]([C])OC([c]1)=O;127.0742:C([C])(C([C])([C][c][c])[O])=O;129.0536:C([C])(C([C])([C])O[C]=O)=O;143.0704:C([C])(C([C])([C][c])O[C]=O)=O;149.0246:c1([c])[C]C([C])([C]=O)OC([c]1)=O;155.0708:C([C])(C([C])([C][c][c])O[C]=O)=O 204.078644244 CNP0286459 C12H12O3 87.0437:[C4H6O2]+H+;91.0557:[C7H6]+H+;96.9972:[C4H3O3-2H]+;97.0653:[C6H8O]+H+;111.0434:[C6H8O2-H]+;111.0815:[C7H8O+2H]+H+;115.075:[C6H8O2+2H]+H+;125.0588:[C7H6O2+2H]+H+;127.0742:[C7H8O2+2H]+H+;129.0536:[C6H8O3]+H+;143.0704:[C7H8O3+2H]+H+;149.0246:[C8H6O3-H]+;155.0708:[C8H9O3+H]+H+ UHFFFAOYSA IINYZTCAHWRWNY 143.3199461363196 87.0437_62.0;91.0557_53.1;96.9972_54.4;97.0653_92.3;111.0434_82.2;111.0815_103.7;115.075_151.7;125.0588_51.8;127.0742_64.5;129.0536_139.1;143.0704_51.8;149.0246_94.8;155.0708_51.8 13 52 1050 1050_CNP0286459 0.9857335577639001 0.8100896476189333 InChI=1S/C12H12O3/c1-2-3-4-5-6-7-8-11(13)9-10-12(14)15/h6,8,11,13H,9-10H2,1H3,(H,14,15) 1555.0;448.0;808.0;808.0;937.0;1191.0;796.0;612.0;972.0 2 87.0437:[C]([C][C])C(=O)[O];97.0653:C(=[C])=[C][C]([C][C])[O];111.0434:[C](=[C])[C][C][C]C(=O)[O];115.075:[C](=[C])[C]([C][C][C][O])[O];125.0588:C(=[C])=[C][C][C][C]C(=O)[O];127.0742:C(=[C])=[C][C]([C][C][C][O])[O];129.0536:[C](=[C])[C]([C][C]C(=O)[O])[O];143.0704:C(=[C])=[C][C]([C][C]C(=O)[O])[O];155.0708:[C]([C])=C=[C][C]([C][C]C(=O)[O])[O] 204.078644244 CNP0252443 C12H12O3 87.0437:[C4H5O2+H]+H+;97.0653:[C6H7O+H]+H+;111.0434:[C6H6O2]+H+;115.075:[C6H8O2+2H]+H+;125.0588:[C7H7O2+H]+H+;127.0742:[C7H9O2+H]+H+;129.0536:[C6H8O3]+H+;143.0704:[C7H9O3+H]+H+;155.0708:[C8H9O3+H]+H+ UHFFFAOYSA JBHZDNMPKRGXNW 134.36403846370305 87.0437_62.0;97.0653_92.3;111.0434_82.2;115.075_151.7;125.0588_51.8;127.0742_64.5;129.0536_139.1;143.0704_51.8;155.0708_51.8 9 52 1050 1050_CNP0252443 0.9766414235878371 0.7215766036371728 InChI=1S/C12H12O3/c1-15-11-7-9(12(13)14)6-8-4-2-3-5-10(8)11/h2-6,11H,7H2,1H3,(H,13,14) 1639.0;2384.0;1060.0;2384.0;1684.0;2284.0;2020.0;696.0;1056.0;2120.0 2 91.0557:[c]1[c][c]c([C])[c][c]1;97.0653:c([c])([c])[C]([C])O[C];111.0434:C(=[C])([C][C]O[C])[C]=O;111.0815:[c]([c])c([c])[C]([C])O[C];115.075:C(=[C])([C][C]O[C])[C][O];125.0588:[c]([c])[c][C]=C([C])C(=O)[O];129.0536:C(=[C])([C][C]O[C])C(=O)[O];143.0704:[c][C]=C([C][C]O[C])C(=O)[O];149.0246:c1([c])[C]=C([C][C]([c]1)[O])C(=O)[O];155.0708:[c]([c])[C]=C([C][C]O[C])C(=O)[O] 204.078644244 CNP0104736 C12H12O3 91.0557:[C7H5+H]+H+;97.0653:[C6H7O+H]+H+;111.0434:[C6H6O2]+H+;111.0815:[C7H8O+2H]+H+;115.075:[C6H8O2+2H]+H+;125.0588:[C7H6O2+2H]+H+;129.0536:[C6H8O3]+H+;143.0704:[C7H8O3+2H]+H+;149.0246:[C8H6O3-H]+;155.0708:[C8H9O3+H]+H+ UHFFFAOYSA MFOLLHFXHIMCQW 119.68298423586384 91.0557_53.1;97.0653_92.3;111.0434_82.2;111.0815_103.7;115.075_151.7;125.0588_51.8;129.0536_139.1;143.0704_51.8;149.0246_94.8;155.0708_51.8 10 52 1050 1050_CNP0104736 0.9691173947671752 0.6990015683304935 InChI=1S/C12H12O3/c1-8(13)11-7-10(12(14)15-11)9-5-3-2-4-6-9/h2-6,10-11H,7H2,1H3 708.0;696.0;1772.0;1672.0;2132.0;1244.0;2032.0;448.0;1068.0;2132.0 2 87.0437:C([C])([C]([C])[O])=O;91.0557:[c]1[c][c][c]c([c]1)[C];96.9972:[C]([C])([C]=O)O[C]=O;97.0653:C([C])([C][C][C][c])=O;111.0434:C([C])([C][C][C][C]=O)=O;111.0815:C([C])([C][C][C][c][c])=O;125.0588:[c]([c])[c][C]1[C][C]OC1=O;127.0742:C([C])([C]([C][C][c][c])[O])=O;129.0536:C([C])([C]1[C][C]C(=O)O1)=O;149.0246:[c]([c])[c][C]1[C][C]([C]=O)OC1=O 204.078644244 CNP0212523 C12H12O3 87.0437:[C4H6O2]+H+;91.0557:[C7H6]+H+;96.9972:[C4H3O3-2H]+;97.0653:[C6H7O+H]+H+;111.0434:[C6H7O2]+;111.0815:[C7H8O+2H]+H+;125.0588:[C7H6O2+2H]+H+;127.0742:[C7H8O2+2H]+H+;129.0536:[C6H7O3+H]+H+;149.0246:[C8H6O3-H]+ UHFFFAOYSA MQUNWUCIENKGJI 115.93861727452604 87.0437_62.0;91.0557_53.1;96.9972_54.4;97.0653_92.3;111.0434_82.2;111.0815_103.7;125.0588_51.8;127.0742_64.5;129.0536_139.1;149.0246_94.8 10 52 1050 1050_CNP0212523 0.9654205613552304 0.697278132551015 InChI=1S/C12H12O3/c1-2-3-7-10-8-5-4-6-9(13)11(8)12(14)15-10/h4-7,13H,2-3H2,1H3 1672.0;612.0;2032.0;1572.0;2384.0;2284.0;1932.0;1439.0;2396.0;796.0;2132.0 2 91.0557:[C]([C])[C][C]=[C][c][c];96.9972:c([c])([c][O])C(=O)[O];97.0653:[C]([C])[C][C]=[C]O[C];109.1007:[C]([C])[C][C]=[C][c][c][c];111.0434:[C]([C])[C][C]=[C]O[C]=O;111.0815:[C]([C])[C][C]=C([c][c])[O];120.9803:C1(=[C])[c]c([c][O])C(=O)O1;125.0588:[C]([C])[C][C]=[C]OC([c])=O;127.0742:[C]([C])[C][C]=C([c])O[C]=O;149.0246:[c]1[c][c]c(c2c1[C]OC2=O)[O];155.0708:[C]([C])[C][C]=[C]OC([c][c][O])=O 204.078644244 CNP0111291 C12H12O3 91.0557:[C7H8-H]+;96.9972:[C4HO3]+;97.0653:[C6H8O]+H+;109.1007:[C8H10+2H]+H+;111.0434:[C6H8O2-H]+;111.0815:[C7H8O+2H]+H+;120.9803:[C6H2O3-H]+;125.0588:[C7H8O2]+H+;127.0742:[C7H8O2+2H]+H+;149.0246:[C8H4O3]+H+;155.0708:[C8H9O3+H]+H+ UHFFFAOYSA XLFDJKJEYMKLJX 115.652762749605 91.0557_53.1;96.9972_54.4;97.0653_92.3;109.1007_60.7;111.0434_82.2;111.0815_103.7;120.9803_88.5;125.0588_51.8;127.0742_64.5;149.0246_94.8;155.0708_51.8 11 52 1050 1050_CNP0111291 0.9758794594405373 0.6652219252712308 InChI=1S/C12H12O3/c1-8-12(15-8)6-5-9-3-2-4-11(13)10(9)7-14-12/h2-6,8,13H,7H2,1H3 2384.0;696.0;1504.0;1572.0;1268.0;1672.0;2384.0;1416.0;1672.0;796.0 2 87.0437:[C]1([C])[C](O[C])O1;91.0557:[c]1[c][c][c]c([C])[c]1;97.0653:[C](=[C])[C]([C][C])O[C];111.0434:[C](=[C])C1([C]([C])O1)O[C];125.0588:[C](=[C])C1([C]([C])O1)O[C][c];127.0742:[C](=[C][c])C1([C]([C])O1)O[C];129.0536:[C]1([C])[C](O[C][c][c][O])O1;143.0704:[C]1([C])[C](O[C][c]c([c])[O])O1;149.0246:[c]1[c][c]c(c([C]O[C][O])[c]1)[O];155.0708:[C](=[C])C1([C]([C])O1)O[C][c][c][O] 204.078644244 CNP0366696 C12H12O3 87.0437:[C4H6O2]+H+;91.0557:[C7H4+2H]+H+;97.0653:[C6H8O]+H+;111.0434:[C6H8O2-H]+;125.0588:[C7H8O2]+H+;127.0742:[C7H8O2+2H]+H+;129.0536:[C6H7O3+H]+H+;143.0704:[C7H8O3+2H]+H+;149.0246:[C8H6O3-H]+;155.0708:[C8H9O3+H]+H+ UHFFFAOYSA OTIAMLFJMRYJPA 110.33581853163928 87.0437_62.0;91.0557_53.1;97.0653_92.3;111.0434_82.2;125.0588_51.8;127.0742_64.5;129.0536_139.1;143.0704_51.8;149.0246_94.8;155.0708_51.8 10 52 1050 1050_CNP0366696 0.9655374644657666 0.6598875809609458 InChI=1S/C12H12O3/c1-2-3-7-10-11-8(12(14)15-10)5-4-6-9(11)13/h4-7,13H,2-3H2,1H3 1672.0;612.0;1572.0;2032.0;2296.0;2284.0;1932.0;1439.0;796.0;2132.0 2 91.0557:[C]([C])[C][C]=[C][c][c];96.9972:[c]([c]C(=O)[O])[c][O];97.0653:[C]([C])[C][C]=[C]O[C];111.0434:[C]([C])[C][C]=[C]O[C]=O;111.0815:[C]([C])[C][C]=C([c][c])[O];120.9803:C1(=[C])c([c]C(=O)O1)[c][O];125.0588:[C]([C])[C][C]=C([c])O[C]=O;127.0742:[C]([C])[C][C]=C([c][c][O])[O];149.0246:[c]1[c][c]c(c2c1C(=O)O[C]2)[O];155.0708:[C]([C])[C][C]=C([c][c][O])O[C]=O 204.078644244 CNP0264121 C12H12O3 91.0557:[C7H8-H]+;96.9972:[C4HO3]+;97.0653:[C6H8O]+H+;111.0434:[C6H8O2-H]+;111.0815:[C7H8O+2H]+H+;120.9803:[C6H2O3-H]+;125.0588:[C7H8O2]+H+;127.0742:[C7H9O2+H]+H+;149.0246:[C8H4O3]+H+;155.0708:[C8H9O3+H]+H+ UHFFFAOYSA FCZPMYNMCGYTCA 109.45104726441907 91.0557_53.1;96.9972_54.4;97.0653_92.3;111.0434_82.2;111.0815_103.7;120.9803_88.5;125.0588_51.8;127.0742_64.5;149.0246_94.8;155.0708_51.8 10 52 1050 1050_CNP0264121 0.9712180617316767 0.6453317005634951 InChI=1S/C12H12O3/c1-7-10-6-5-8-3-2-4-9(13)11(8)12(14-7)15-10/h2-7,10,12-13H,1H3 2384.0;696.0;1504.0;1920.0;1932.0;1672.0;2384.0;1416.0;2032.0;796.0 2 87.0437:[C]1([C])[C]O[C]O1;91.0557:[c]([c][c])[c][C]=[C][C];97.0653:[C](=[C])[C]([C][C])O[C];111.0434:[C](=[C])[C]1[C]([C])O[C]O1;125.0588:[C](=[C])[C]O[C]([c])O[C][C];127.0742:[C](=[C][c])[C]1[C]([C])O[C]O1;129.0536:[C]([C])O[C]([c]c([c])[O])[O];143.0704:[C]1([C])[C]O[C]([c]c([c])[O])O1;149.0246:[c]1[c][c]c(c([c]1)[C]([O])O[C])[O];155.0708:[C](=[C])[C]1[C]([C])O[C]([c][c][O])O1 204.078644244 CNP0230609 C12H12O3 87.0437:[C4H6O2]+H+;91.0557:[C7H6]+H+;97.0653:[C6H8O]+H+;111.0434:[C6H8O2-H]+;125.0588:[C7H8O2]+H+;127.0742:[C7H8O2+2H]+H+;129.0536:[C6H7O3+H]+H+;143.0704:[C7H8O3+2H]+H+;149.0246:[C8H6O3-H]+;155.0708:[C8H9O3+H]+H+ UHFFFAOYSA MQNPAODYALMZAI 107.03676277214753 87.0437_62.0;91.0557_53.1;97.0653_92.3;111.0434_82.2;125.0588_51.8;127.0742_64.5;129.0536_139.1;143.0704_51.8;149.0246_94.8;155.0708_51.8 10 52 1050 1050_CNP0230609 0.9630085842494681 0.638026605423625 InChI=1S/C12H12O3/c1-2-7-14-10-5-3-9-4-6-12(13)15-11(9)8-10/h3-6,8H,2,7H2,1H3 2396.0;2384.0;1044.0;2196.0;1532.0;2284.0;2296.0;1224.0;2296.0;1224.0 2 91.0557:[c]1[c]c([c])[c][c][c]1;97.0653:[C]([C])[C]Oc([c])[c];111.0434:[C]([C])[C]O[c][c][c]o;111.0815:[C]([C])[C]Oc([c][c])[c];115.075:[C]([C])[C]O[c][c][c]o;125.0588:[C]([C])[C]Oc([c])[c][c]o;127.0742:[C]([C])[C]Oc([c])[c][c]o;143.0704:[C]([C])[C]O[c][c][c]oc=O;149.0246:[c]1[c][c]c([c]c1O[C])oc=O;155.0708:[C]([C])[C]Oc([c])[c][c]oc=O 204.078644244 CNP0407292 C12H12O3 91.0557:[C7H4+2H]+H+;97.0653:[C6H9O]+;111.0434:[C6H8O2-H]+;111.0815:[C7H10O]+H+;115.075:[C6H8O2+2H]+H+;125.0588:[C7H9O2]+;127.0742:[C7H9O2+H]+H+;143.0704:[C7H8O3+2H]+H+;149.0246:[C8H5O3]+;155.0708:[C8H9O3+H]+H+ UHFFFAOYSA FCCCOTWGEKNZMI 105.82511652134116 91.0557_53.1;97.0653_92.3;111.0434_82.2;111.0815_103.7;115.075_151.7;125.0588_51.8;127.0742_64.5;143.0704_51.8;149.0246_94.8;155.0708_51.8 10 52 1050 1050_CNP0407292 0.9743163746906797 0.6105344398048907 InChI=1S/C12H12O3/c1-7-5-4-6-9-10(7)11(14-3)8(2)12(13)15-9/h4-6H,1-3H3 1772.0;708.0;1572.0;2032.0;2296.0;1256.0;2132.0;2384.0;1932.0;2284.0 2 91.0557:[c]1[c][c][c][c]c1[C];96.9972:[c]([c]c(=O)o)O[C];97.0653:[c]([C])c([c][c])O[C];111.0434:[c]([C])c([c][c]o)O[C];111.0815:[c]([C])[c]c([c][C])O[C];120.9803:[c]1[c]oc([c]c1O[C])=O;125.0588:[c]([C])c([c]c([c])o)O[C];129.0536:c([C])([c]O[C])c(=O)o[c];149.0246:[c]([c])c1[c]c([c]c(=O)o1)O[C];155.0708:[c]([C])[c]c(c([C])c(=O)o)O[C] 204.078644244 CNP0290315 C12H12O3 91.0557:[C7H6]+H+;96.9972:[C4H3O3-2H]+;97.0653:[C6H6O+2H]+H+;111.0434:[C6H6O2]+H+;111.0815:[C7H9O+H]+H+;120.9803:[C6H3O3-2H]+;125.0588:[C7H7O2+H]+H+;129.0536:[C6H6O3+2H]+H+;149.0246:[C8H5O3]+;155.0708:[C8H9O3+H]+H+ UHFFFAOYSA XGEYOGHILMHPDG 101.26517872988364 91.0557_53.1;96.9972_54.4;97.0653_92.3;111.0434_82.2;111.0815_103.7;120.9803_88.5;125.0588_51.8;129.0536_139.1;149.0246_94.8;155.0708_51.8 10 52 1050 1050_CNP0290315 0.9806334417322976 0.6094926591870669 InChI=1S/C12H12O3/c1-3-14-10-7-12(13)15-11-6-8(2)4-5-9(10)11/h4-7H,3H2,1-2H3 1684.0;708.0;1572.0;2032.0;2396.0;1256.0;2132.0;2396.0;1932.0;2384.0 2 91.0557:[c]1[c]c([C])[c][c][c]1;96.9972:[c]([c]c(=O)o)O[C];97.0653:[C]([C])Oc([c])[c][c];111.0434:[C]([C])Oc([c])[c][c]o;111.0815:[C]([C])Oc([c])[c][c][c];120.9803:c1([c])c([c]c(=O)o[c]1)[O];125.0588:[C]([C])Oc([c])c([c])[c]o;129.0536:[C]([C])Oc([c]c(=O)o)[c];149.0246:c1([c])c([c]c(=O)oc1[c])O[C];155.0708:[C]([C])Oc([c]c(=O)o)[c][c][c] 204.078644244 CNP0344251 C12H12O3 91.0557:[C7H6]+H+;96.9972:[C4H3O3-2H]+;97.0653:[C6H6O+2H]+H+;111.0434:[C6H6O2]+H+;111.0815:[C7H8O+2H]+H+;120.9803:[C6H2O3-H]+;125.0588:[C7H7O2+H]+H+;129.0536:[C6H6O3+2H]+H+;149.0246:[C8H5O3]+;155.0708:[C8H8O3+2H]+H+ UHFFFAOYSA UQNGBKYOCBSSOA 101.09238569220506 91.0557_53.1;96.9972_54.4;97.0653_92.3;111.0434_82.2;111.0815_103.7;120.9803_88.5;125.0588_51.8;129.0536_139.1;149.0246_94.8;155.0708_51.8 10 52 1050 1050_CNP0344251 0.9811937230422986 0.608174433477285 InChI=1S/C12H12O3/c1-3-14-11-7-12(13)15-10-5-4-8(2)6-9(10)11/h4-7H,3H2,1-2H3 1684.0;708.0;1572.0;2032.0;2384.0;1256.0;2132.0;2384.0;1932.0;2548.0 2 91.0557:[c]1[c]c([C])[c][c][c]1;96.9972:[c]([c]c(=O)o)O[C];97.0653:[C]([C])Oc([c])[c][c];111.0434:[C]([C])Oc([c])[c][c]o;111.0815:[C]([C])O[c][c][c][c][C];120.9803:c1([c])[c]c([c]c(=O)o1)[O];125.0588:[C]([C])Oc([c])[c]c([c])o;129.0536:[C]([C])O[c][c]c(=O)o[c];149.0246:c1([c])c([c])oc([c]c1O[C])=O;155.0708:[C]([C])O[c][c]c(=O)o[c][c][c] 204.078644244 CNP0155325 C12H12O3 91.0557:[C7H6]+H+;96.9972:[C4H3O3-2H]+;97.0653:[C6H6O+2H]+H+;111.0434:[C6H6O2]+H+;111.0815:[C7H9O+H]+H+;120.9803:[C6H2O3-H]+;125.0588:[C7H7O2+H]+H+;129.0536:[C6H6O3+2H]+H+;149.0246:[C8H5O3]+;155.0708:[C8H8O3+2H]+H+ UHFFFAOYSA UWYBUCACTOISFA 100.87374059472285 91.0557_53.1;96.9972_54.4;97.0653_92.3;111.0434_82.2;111.0815_103.7;120.9803_88.5;125.0588_51.8;129.0536_139.1;149.0246_94.8;155.0708_51.8 10 52 1050 1050_CNP0155325 0.9798499670704574 0.6066879829031975 InChI=1S/C12H12O3/c1-2-3-8-6-12(14)15-11-7-9(13)4-5-10(8)11/h4-7,13H,2-3H2,1H3 2120.0;960.0;2032.0;1572.0;2396.0;2284.0;708.0;2384.0;808.0;2132.0 2 91.0557:[C]([C])[C]c([c])[c][c];96.9972:[c]([c][c]oc=O)[O];97.0653:[C]([C])[C][c][c]c=O;109.1007:[C]([C])[C]c([c])[c][c][c];111.0434:[C]([C])[C][c][c]c(=O)o;111.0815:[C]([C])[C]c([c])[c][c]o;120.9803:[c]([c]c([c][c])oc=O)[O];125.0588:[C]([C])[C][c][c]c(=O)o[c];127.0742:[C]([C])[C]c([c]c(=O)o)[c];149.0246:[c]1[c]c([c]c([c]1)oc([c])=O)[O] 204.078644244 CNP0175046 C12H12O3 91.0557:[C7H8-H]+;96.9972:[C4H2O3-H]+;97.0653:[C6H8O]+H+;109.1007:[C8H10+2H]+H+;111.0434:[C6H8O2-H]+;111.0815:[C7H8O+2H]+H+;120.9803:[C6H3O3-2H]+;125.0588:[C7H8O2]+H+;127.0742:[C7H8O2+2H]+H+;149.0246:[C8H5O3]+ UHFFFAOYSA GQJVOVBBBZRUBH 100.6271931876573 91.0557_53.1;96.9972_54.4;97.0653_92.3;109.1007_60.7;111.0434_82.2;111.0815_103.7;120.9803_88.5;125.0588_51.8;127.0742_64.5;149.0246_94.8 10 52 1050 1050_CNP0175046 0.96925665009246 0.60561091059464 InChI=1S/C12H12O3/c1-7-4-5-10-9(6-7)11(14-3)8(2)12(13)15-10/h4-6H,1-3H3 1772.0;708.0;1572.0;2032.0;2384.0;1256.0;2132.0;2384.0;1932.0;2648.0 2 91.0557:[c]1[c]c([C])[c][c][c]1;96.9972:[c]([c]c(=O)o)O[C];97.0653:[c]([C])c([c][c])O[C];111.0434:[c]([C])c([c][c]o)O[C];111.0815:c([C])([c])[c][c][c]O[C];120.9803:[c]1[c]c([c]c(=O)o1)O[C];125.0588:[c]([C])c([c]c([c])o)O[C];129.0536:c([C])([c]O[C])c(=O)o[c];149.0246:c1([c])c([c])oc([c]c1O[C])=O;155.0708:[c]([c])[c]oc(c([C])[c]O[C])=O 204.078644244 CNP0036401 C12H12O3 91.0557:[C7H6]+H+;96.9972:[C4H3O3-2H]+;97.0653:[C6H6O+2H]+H+;111.0434:[C6H6O2]+H+;111.0815:[C7H8O+2H]+H+;120.9803:[C6H3O3-2H]+;125.0588:[C7H7O2+H]+H+;129.0536:[C6H6O3+2H]+H+;149.0246:[C8H5O3]+;155.0708:[C8H8O3+2H]+H+ UHFFFAOYSA FUBFYCNQPDAEKI 100.44854655821256 91.0557_53.1;96.9972_54.4;97.0653_92.3;111.0434_82.2;111.0815_103.7;120.9803_88.5;125.0588_51.8;129.0536_139.1;149.0246_94.8;155.0708_51.8 10 52 1050 1050_CNP0036401 0.9793284793703847 0.5842192733531724 InChI=1S/C12H12O3/c1-7-9(13)4-3-8-5-10(14)11(15)6-12(7,8)2/h3-7,15H,1-2H3 1656.0;1856.0;1044.0;1756.0;1756.0;1656.0;1592.0;1308.0;1144.0 2 91.0557:[C]([C])[C]([C])C([C])=[C];97.0653:[C]([C])(C([C])=O)[C][C];109.1007:[C]=[C]C(=[C])[C]([C])[C][C];111.0434:C([C])(C(=[C][C][C])[O])=O;111.0815:[C](=[C])C([C]([C])[C][C])=O;125.0588:[C]([C])([C]=O)[C]([C])[C]=[C][O];127.0742:[C]([C])([C]=O)[C]([C])[C]=[C][O];149.0246:[C](=[C][C]=[C]C(C(=[C])[O])=O)[C]=O;155.0708:[C]([C])([C]=O)[C]([C])[C]=C([C]=O)[O] 204.078644244 CNP0141230 C12H12O3 91.0557:[C7H9-2H]+;97.0653:[C6H8O]+H+;109.1007:[C8H10+2H]+H+;111.0434:[C6H6O2]+H+;111.0815:[C7H9O+H]+H+;125.0588:[C7H9O2]+;127.0742:[C7H9O2+H]+H+;149.0246:[C8H5O3]+;155.0708:[C8H9O3+H]+H+ UHFFFAOYSA VLCRZPUGQUYCEU 96.90046175357104 91.0557_53.1;97.0653_92.3;109.1007_60.7;111.0434_82.2;111.0815_103.7;125.0588_51.8;127.0742_64.5;149.0246_94.8;155.0708_51.8 9 52 1050 1050_CNP0141230 0.9475619366749222 0.5751654317977547 InChI=1S/C12H12O3/c1-12(2)4-3-8-5-10-11(14-7-13-10)6-9(8)15-12/h3-6H,7H2,1-2H3 2032.0;972.0;1932.0;2044.0;1672.0;2032.0;1572.0;1932.0;1672.0 2 91.0557:[C](=[C][c][c])[C]([C])[C];97.0653:[C](=[C])C([C])([C])O[c];111.0434:[c]([c][c][O])O[C]([C])[C];111.0815:[C](=[C])C([C])([C])O[c][c];125.0588:[c]([c][c]O[C])O[C]([C])[C];127.0742:[c]([c][c]O[C])O[C]([C])[C];143.0704:[c]([c][c]O[C][O])O[C]([C])[C];149.0246:c1([C])[c]c2c([c]c1[O])O[C]O2;155.0708:[c]([c]c1[c]O[C]O1)O[C]([C])[C] 204.078644244 CNP0281488 C12H12O3 91.0557:[C7H8-H]+;97.0653:[C6H8O]+H+;111.0434:[C6H7O2]+;111.0815:[C7H9O+H]+H+;125.0588:[C7H9O2]+;127.0742:[C7H9O2+H]+H+;143.0704:[C7H9O3+H]+H+;149.0246:[C8H5O3]+;155.0708:[C8H9O3+H]+H+ UHFFFAOYSA KOSABCBYTYWFGL 95.39876287546284 91.0557_53.1;97.0653_92.3;111.0434_82.2;111.0815_103.7;125.0588_51.8;127.0742_64.5;143.0704_51.8;149.0246_94.8;155.0708_51.8 9 52 1050 1050_CNP0281488 0.9535472580971194 0.5690730799018439 InChI=1S/C12H12O3/c1-12(2)6-10(14)9-5-8(7-13)3-4-11(9)15-12/h3-5,7H,6H2,1-2H3 2396.0;1156.0;1224.0;708.0;1651.0;2284.0;2020.0;1672.0;2020.0 2 87.0437:[C]([C][C]([C])[O])=O;91.0557:[c]1[c]c([c][c][c]1)[C];97.0653:c([c])([c])O[C]([C])[C];111.0434:C1([C][C]([C])O[c][c]1)=O;111.0815:c([c])([c])OC([C])([C])[C];115.075:C([C]C([C])([C])[O])([c])=O;125.0588:C1([C]C([C])([C])O[c][c]1)=O;127.0742:[C]([C]C([C])([C])O[c][c])=O;149.0246:[c]1[c]c([c]c([C]=O)c1[O])[C]=O 204.078644244 CNP0270953 C12H12O3 87.0437:[C4H5O2+H]+H+;91.0557:[C7H4+2H]+H+;97.0653:[C6H7O+H]+H+;111.0434:[C6H5O2+H]+H+;111.0815:[C7H9O+H]+H+;115.075:[C6H8O2+2H]+H+;125.0588:[C7H8O2]+H+;127.0742:[C7H9O2+H]+H+;149.0246:[C8H4O3]+H+ UHFFFAOYSA PVXPKUDFWXXKME 94.38826606577932 87.0437_62.0;91.0557_53.1;97.0653_92.3;111.0434_82.2;111.0815_103.7;115.075_151.7;125.0588_51.8;127.0742_64.5;149.0246_94.8 9 52 1050 1050_CNP0270953 0.952439248212913 0.5572048538560707 InChI=1S/C12H12O3/c1-7(2)12-11(14)9-5-8(6-13)3-4-10(9)15-12/h3-6,11-12,14H,1H2,2H3 2384.0;1156.0;1224.0;808.0;1651.0;2284.0;2120.0;1672.0;2144.0 2 87.0437:[C](=[C])[C]([C][O])[O];91.0557:[c]1[c]c([c][c][c]1)[C];97.0653:C(=[C])([C])[C]O[c][c];111.0434:[C](=[C])[C]1[C]([c][c]O1)[O];111.0815:C(=[C])([C])[C][C]([c][c])[O];115.075:C(=[C])([C])[C]([C][O])O[c];125.0588:C(=[C])([C])[C]1[C]([c][c]O1)[O];127.0742:C(=[C])([C])[C]([C][O])O[c][c];149.0246:[c]1[c]c([c]c(c1[O])[C][O])[C]=O 204.078644244 CNP0204712 C12H12O3 87.0437:[C4H5O2+H]+H+;91.0557:[C7H4+2H]+H+;97.0653:[C6H6O+2H]+H+;111.0434:[C6H5O2+H]+H+;111.0815:[C7H8O+2H]+H+;115.075:[C6H8O2+2H]+H+;125.0588:[C7H8O2]+H+;127.0742:[C7H9O2+H]+H+;149.0246:[C8H6O3-H]+ UHFFFAOYSA UMQLEWQTCIYWDC 92.41976444920228 87.0437_62.0;91.0557_53.1;97.0653_92.3;111.0434_82.2;111.0815_103.7;115.075_151.7;125.0588_51.8;127.0742_64.5;149.0246_94.8 9 52 1050 1050_CNP0204712 0.954333331093773 0.5523390751533065 InChI=1S/C12H12O3/c1-9(13)11(8-12(14)15)7-10-5-3-2-4-6-10/h2-7H,8H2,1H3,(H,14,15) 896.0;612.0;1672.0;1772.0;1160.0;448.0;808.0 2 87.0437:[C](=[C])[C]C(=O)[O];91.0557:[c]1[c][c][c]c([c]1)[C];96.9972:[C]([C]C(=O)[O])[C]=O;111.0434:C([C])(C(=[C])[C][C]=O)=O;125.0588:[c]([c])[c][C]=[C][C]C(=O)[O];129.0536:C([C])(C(=[C])[C]C(=O)[O])=O;149.0246:[c]([c])[c][C]=C([C]C(=O)[O])[C]=O 204.078644244 CNP0051082 C12H12O3 87.0437:[C4H4O2+2H]+H+;91.0557:[C7H6]+H+;96.9972:[C4H3O3-2H]+;111.0434:[C6H5O2+H]+H+;125.0588:[C7H6O2+2H]+H+;129.0536:[C6H7O3+H]+H+;149.0246:[C8H6O3-H]+ UHFFFAOYSA BNQYXFAVUMPZFG 91.6127109598808 87.0437_62.0;91.0557_53.1;96.9972_54.4;111.0434_82.2;125.0588_51.8;129.0536_139.1;149.0246_94.8 7 52 1050 1050_CNP0051082 0.9478250830308007 0.5463449175041567 InChI=1S/C12H12O3/c1-2-3-4-11-10-7-8(13)5-6-9(10)12(14)15-11/h4-7,13H,2-3H2,1H3 1936.0;612.0;2032.0;2184.0;2384.0;1439.0;796.0;2132.0 2 91.0557:[C]([C])[C][C]=[C][c][c];97.0653:[C]([C])[C][C]=[C]O[C];111.0434:[C]([C])[C][C]=[C]O[C]=O;111.0815:[C]([C])[C][C]=C([c][c])[O];120.9803:[c]([c]c1[c]C(=O)O[C]1)[O];125.0588:[C]([C])[C][C]=[C]OC([c])=O;127.0742:[C]([C])[C][C]=[C]OC([c])=O;149.0246:[c]1[c]c([c]c2c1C(=O)O[C]2)[O] 204.078644244 CNP0297169 C12H12O3 91.0557:[C7H8-H]+;97.0653:[C6H8O]+H+;111.0434:[C6H8O2-H]+;111.0815:[C7H8O+2H]+H+;120.9803:[C6H2O3-H]+;125.0588:[C7H8O2]+H+;127.0742:[C7H8O2+2H]+H+;149.0246:[C8H4O3]+H+ UHFFFAOYSA NRENRLOUWSVYIA 90.61850095942576 91.0557_53.1;97.0653_92.3;111.0434_82.2;111.0815_103.7;120.9803_88.5;125.0588_51.8;127.0742_64.5;149.0246_94.8 8 52 1050 1050_CNP0297169 0.9577660240356852 0.5358491525437676 InChI=1S/C12H12O3/c1-2-14-6-10-7-15-8-12-9(5-13)3-4-11(10)12/h3-5,7-8H,2,6H2,1H3 1324.0;1784.0;1572.0;1584.0;2298.0;1672.0;2184.0;1784.0;1672.0 2 87.0437:[c]([C][O])[c]o[c];91.0557:[c]1[c]c([C])c([c])-[c]1;97.0653:[C]([C])O[C][c][c][c];111.0434:c1([C][O])[c]o[c][c]-[c]1;111.0815:[C]([C])O[C][c][c][c][c];115.075:[C]([C])O[C][c][c]o[c];125.0588:[C]([C])O[C][c][c]o[c][c];127.0742:[C]([C])O[C][c][c]o[c][c];149.0246:[c]([C]=O)c-1[c]o[c]c([C][O])[c]1 204.078644244 CNP0223210 C12H12O3 87.0437:[C4H4O2+2H]+H+;91.0557:[C7H4+2H]+H+;97.0653:[C6H8O]+H+;111.0434:[C6H4O2+2H]+H+;111.0815:[C7H9O+H]+H+;115.075:[C6H9O2+H]+H+;125.0588:[C7H9O2]+;127.0742:[C7H9O2+H]+H+;149.0246:[C8H5O3]+ UHFFFAOYSA VQSGSHVNMAGNDE 88.87764009175659 87.0437_62.0;91.0557_53.1;97.0653_92.3;111.0434_82.2;111.0815_103.7;115.075_151.7;125.0588_51.8;127.0742_64.5;149.0246_94.8 9 52 1050 1050_CNP0223210 0.9433017499015686 0.5356182172338229 InChI=1S/C12H12O3/c1-14-10-5-3-4-8-6-7-9(13)12(15-2)11(8)10/h3-7,13H,1-2H3 2648.0;1324.0;2448.0;1684.0;1936.0;2648.0;2648.0;2548.0;1836.0 2 87.0437:c([c])([c]O[C])[O];97.0653:[c]([c][c][c]O[C])[c];111.0434:[c]([c])c(c([c])O[C])[O];125.0588:[c]([c])c([c][c]O[C])O[C];127.0742:[c]([c])c([c][c]O[C])O[C];129.0536:[c]([c]O[C])c([c][O])O[C];143.0704:c([c])([c]c([c][O])O[C])O[C];149.0246:[c]1[c][c]c([c][O])c(c1[O])O[C];155.0708:[c]([c])c(c([c][c]O[C])O[C])[O] 204.078644244 CNP0204663 C12H12O3 87.0437:[C4H5O2+H]+H+;97.0653:[C6H6O+2H]+H+;111.0434:[C6H6O2]+H+;125.0588:[C7H8O2]+H+;127.0742:[C7H8O2+2H]+H+;129.0536:[C6H7O3+H]+H+;143.0704:[C7H8O3+2H]+H+;149.0246:[C8H6O3-H]+;155.0708:[C8H9O3+H]+H+ UHFFFAOYSA LBRYEFANWPVRTK 88.83933642874933 87.0437_62.0;97.0653_92.3;111.0434_82.2;125.0588_51.8;127.0742_64.5;129.0536_139.1;143.0704_51.8;149.0246_94.8;155.0708_51.8 9 52 1050 1050_CNP0204663 0.9540289881262556 0.5169714307469635 InChI=1S/C12H12O3/c1-8-3-4-11-10(6-14-9(2)13)7-15-12(11)5-8/h3-5,7H,6H2,1-2H3 1772.0;1324.0;1355.0;2167.0;1572.0;2779.0;1903.0;2779.0;1784.0 2 87.0437:C([C])(=O)O[C][c];91.0557:[c]1[c]c([C])[c][c][c]1;96.9972:[c]([C]O[C]=O)[c]o;111.0434:c1([C][O])[c]o[c]c1[c];120.9803:c1([C]O[C]=O)[c]o[c][c]1;125.0588:[C]([C])O[C]c1[c]o[c][c]1;129.0536:C([C])(=O)O[C]c([c]o)[c];149.0246:c1([C]O[C]=O)[c]oc([c])c1[c];155.0708:[c]([c])[c]c([C]OC([C])=O)[c]o 204.078644244 CNP0104795 C12H12O3 87.0437:[C4H5O2+H]+H+;91.0557:[C7H6]+H+;96.9972:[C4H3O3-2H]+;111.0434:[C6H4O2+2H]+H+;120.9803:[C6H3O3-2H]+;125.0588:[C7H6O2+2H]+H+;129.0536:[C6H6O3+2H]+H+;149.0246:[C8H5O3]+;155.0708:[C8H8O3+2H]+H+ UHFFFAOYSA NEXKHBCOINCRPZ 85.74652127661275 87.0437_62.0;91.0557_53.1;96.9972_54.4;111.0434_82.2;120.9803_88.5;125.0588_51.8;129.0536_139.1;149.0246_94.8;155.0708_51.8 9 52 1050 1050_CNP0104795 0.9441683224431716 0.5167922836946888 InChI=1S/C12H12O3/c13-10-3-1-2-8-6-11-12(7-9(8)10)15-5-4-14-11/h6-7H,1-5H2 2032.0;1416.0;1932.0;1616.0;2032.0;2032.0;2020.0;1224.0;2020.0 2 87.0437:[C]([C]O[c][c])[O];91.0557:c1([C])[c][c][c][c][c]1;97.0653:[C]([C])[c][c][c]O[C];111.0434:[C]1[C]Oc([c])c([c])O1;111.0815:[C]([C][C])[c][c][c]O[C];125.0588:[C]([C])[c][c][c]O[C][C][O];127.0742:[C]([C])[c][c][c]O[C][C][O];149.0246:c1([C])[c]c(c([c]c1[C]=O)[O])[O];155.0708:[C]([C])C([c][c][c]O[C][C][O])=O 204.078644244 CNP0200814 C12H12O3 87.0437:[C4H5O2+H]+H+;91.0557:[C7H4+2H]+H+;97.0653:[C6H7O+H]+H+;111.0434:[C6H6O2]+H+;111.0815:[C7H9O+H]+H+;125.0588:[C7H9O2]+;127.0742:[C7H9O2+H]+H+;149.0246:[C8H4O3]+H+;155.0708:[C8H9O3+H]+H+ UHFFFAOYSA HROJNZXITRNBCB 85.71680737828896 87.0437_62.0;91.0557_53.1;97.0653_92.3;111.0434_82.2;111.0815_103.7;125.0588_51.8;127.0742_64.5;149.0246_94.8;155.0708_51.8 9 52 1050 1050_CNP0200814 0.9440686962582321 0.5025906523880763 InChI=1S/C12H12O3/c1-7-5-8-3-4-9(13)12(15-2)11(8)10(14)6-7/h3-6,13-14H,1-2H3 1324.0;1584.0;2448.0;1784.0;2548.0;2648.0;2648.0;2648.0;1836.0 2 87.0437:c([c])([c]O[C])[O];91.0557:c1([C])[c][c][c][c][c]1;97.0653:c([C])([c][c])[c][c][O];111.0434:[c]([c])c(c([c])O[C])[O];125.0588:[c]([C])[c]c([c][c]O[C])[O];127.0742:[c]([C])[c]c([c][c]O[C])[O];129.0536:c([c])(c([c][c][O])O[C])[O];149.0246:[c]1[c]c([c])c([c][O])c(c1[O])[O];155.0708:[c]([C])[c]c([c]c([c][O])O[C])[O] 204.078644244 CNP0333045 C12H12O3 87.0437:[C4H5O2+H]+H+;91.0557:[C7H4+2H]+H+;97.0653:[C6H6O+2H]+H+;111.0434:[C6H6O2]+H+;125.0588:[C7H8O2]+H+;127.0742:[C7H8O2+2H]+H+;129.0536:[C6H6O3+2H]+H+;149.0246:[C8H5O3]+;155.0708:[C8H9O3+H]+H+ UHFFFAOYSA DBTACUKZKRPCNL 83.36127976386052 87.0437_62.0;91.0557_53.1;97.0653_92.3;111.0434_82.2;125.0588_51.8;127.0742_64.5;129.0536_139.1;149.0246_94.8;155.0708_51.8 9 52 1050 1050_CNP0333045 0.9483956094143435 0.4861663760730751 InChI=1S/C12H12O3/c1-7-3-8(6-13)12-9(4-7)11(15-2)5-10(12)14/h3-4,6,11H,5H2,1-2H3 696.0;1324.0;1144.0;1584.0;2384.0;2167.0;1224.0;1672.0 2 87.0437:[C]([C][C]O[C])=O;91.0557:c1([C])[c][c][c][c][c]1;97.0653:[C]1[C][C]([c][c]1)O[C];111.0434:C1([C][C]([c][c]1)O[C])=O;111.0815:c([C])([c])[c][c][C]O[C];125.0588:c1([c])[C]([C]C([c]1)=O)O[C];149.0246:c([c])([C]=O)c1[c][C]([C]C1=O)[O];155.0708:c([c])([C]=O)[c]C([C][C]O[C])=O 204.078644244 CNP0173524 C12H12O3 87.0437:[C4H6O2]+H+;91.0557:[C7H5+H]+H+;97.0653:[C6H6O+2H]+H+;111.0434:[C6H6O2]+H+;111.0815:[C7H9O+H]+H+;125.0588:[C7H7O2+H]+H+;149.0246:[C8H5O3]+;155.0708:[C8H8O3+2H]+H+ UHFFFAOYSA VNNRAAJVRAAXSH 80.63709719837068 87.0437_62.0;91.0557_53.1;97.0653_92.3;111.0434_82.2;111.0815_103.7;125.0588_51.8;149.0246_94.8;155.0708_51.8 8 52 1050 1050_CNP0173524 0.9414738023648905 0.4857855182630031 InChI=1S/C12H12O3/c1-12(8-14)5-4-10-6-9(7-13)2-3-11(10)15-12/h2-7,14H,8H2,1H3 2384.0;972.0;1224.0;1520.0;1936.0;2284.0;2196.0;1672.0;2144.0 2 87.0437:C([C])([C])([C][O])[O];91.0557:[c]1[c][c][c]c([C])[c]1;97.0653:[C](=[C][c])[C]([C])[C][O];111.0434:[C](=[C])C([C])([C][O])O[c];111.0815:[C](=[C][c][c])[C]([C])[C][O];115.075:[c]([c])[c]O[C]([C])[C][O];125.0588:[C]1=[C][c][c]OC1([C])[C][O];127.0742:[c]([c])[c]OC([C])([C])[C][O];155.0708:[c]([c][c][C]=O)[c]O[C]([C])[C][O] 204.078644244 CNP0290174 C12H12O3 87.0437:[C4H7O2]+;91.0557:[C7H4+2H]+H+;97.0653:[C6H8O]+H+;111.0434:[C6H8O2-H]+;111.0815:[C7H8O+2H]+H+;115.075:[C6H8O2+2H]+H+;125.0588:[C7H8O2]+H+;127.0742:[C7H9O2+H]+H+;155.0708:[C8H9O3+H]+H+ UHFFFAOYSA UNLCPKHCCDBTTN 80.5739269139557 87.0437_62.0;91.0557_53.1;97.0653_92.3;111.0434_82.2;111.0815_103.7;115.075_151.7;125.0588_51.8;127.0742_64.5;155.0708_51.8 9 52 1050 1050_CNP0290174 0.9477878490010361 0.4795557193380911 InChI=1S/C12H12O3/c1-6-3-9-8(5-7(2)11(9)13)10(4-6)12(14)15/h3-4,7H,5H2,1-2H3,(H,14,15) 1144.0;1672.0;1244.0;2384.0;2384.0;2167.0;2120.0;1224.0 2 91.0557:c1([C])[c][c][c][c][c]1;97.0653:c([C])([c])[c][c][C][O];109.1007:[c]([C])[c][c][c][C][C][C];111.0434:c([C])([c])[c][c]C(=O)[O];125.0588:[c]([C])[c]c([c][C])C(=O)[O];127.0742:[C]([C])[C][c]c([c])C(=O)[O];149.0246:[c]1[c]c([c]c([c]1)C(=O)[O])[C]=O;155.0708:[C]([C])([C][c]c([c])C(=O)[O])[C]=O 204.078644244 CNP0185451 C12H12O3 91.0557:[C7H4+2H]+H+;97.0653:[C6H6O+2H]+H+;109.1007:[C8H10+2H]+H+;111.0434:[C6H6O2]+H+;125.0588:[C7H7O2+H]+H+;127.0742:[C7H8O2+2H]+H+;149.0246:[C8H3O3+H]+H+;155.0708:[C8H8O3+2H]+H+ UHFFFAOYSA ASNYCVAGBSOWNP 79.54063270407615 91.0557_53.1;97.0653_92.3;109.1007_60.7;111.0434_82.2;125.0588_51.8;127.0742_64.5;149.0246_94.8;155.0708_51.8 8 52 1050 1050_CNP0185451 0.9404502681119458 0.4719459014815801 InChI=1S/C12H12O3/c1-7-4-9(14-3)6-11-12(7)10(13)5-8(2)15-11/h4-6H,1-3H3 2396.0;1056.0;1584.0;1268.0;2384.0;2384.0;1224.0;1836.0 2 87.0437:[c]([c][c]o)O[C];91.0557:c1([C])[c][c][c][c][c]1;97.0653:[c]([C])[c]c([c])O[C];111.0434:[c]([C])o[c][c][c]O[C];125.0588:[c]([C])[c]c([c][c]o)O[C];127.0742:c([C])([c])o[c][c][c]O[C];149.0246:[c]1[c]c([c]c(c1c=O)o)O[C];155.0708:c([C])([c]c=O)o[c][c][c]O[C] 204.078644244 CNP0195673 C12H12O3 87.0437:[C4H4O2+2H]+H+;91.0557:[C7H4+2H]+H+;97.0653:[C6H8O]+H+;111.0434:[C6H7O2]+;125.0588:[C7H8O2]+H+;127.0742:[C7H8O2+2H]+H+;149.0246:[C8H5O3]+;155.0708:[C8H8O3+2H]+H+ UHFFFAOYSA OEHFEOYDZHWBEM 78.27844417694293 87.0437_62.0;91.0557_53.1;97.0653_92.3;111.0434_82.2;125.0588_51.8;127.0742_64.5;149.0246_94.8;155.0708_51.8 8 52 1050 1050_CNP0195673 0.9571468464441393 0.4599022231864617 InChI=1S/C12H12O3/c1-3-14-9-4-5-10-8(2)6-12(13)15-11(10)7-9/h4-7H,3H2,1-2H3 1044.0;1584.0;1932.0;1224.0;2384.0;1932.0;2384.0 2 91.0557:c([C])([c])c([c])[c][c];97.0653:[C]([C])Oc([c][c])[c];111.0434:[C]([C])O[c][c]c([c])o;111.0815:[C]([C])Oc([c][c][c])[c];125.0588:[C]([C])Oc([c][c])[c][c]o;129.0536:[C]([C])O[c][c][c]oc=O;149.0246:[c]1[c]c([c]c([c]1)oc=O)O[C] 204.078644244 CNP0396412 C12H12O3 91.0557:[C7H6]+H+;97.0653:[C6H8O]+H+;111.0434:[C6H6O2]+H+;111.0815:[C7H8O+2H]+H+;125.0588:[C7H8O2]+H+;129.0536:[C6H6O3+2H]+H+;149.0246:[C8H5O3]+ UHFFFAOYSA NKRISXMDKXBVRJ 76.28084149377547 91.0557_53.1;97.0653_92.3;111.0434_82.2;111.0815_103.7;125.0588_51.8;129.0536_139.1;149.0246_94.8 7 52 1050 1050_CNP0396412 0.9657970125610732 0.4573579095840578 InChI=1S/C12H12O3/c13-11-3-1-2-9(8-11)4-5-10-6-7-15-12(10)14/h1-3,6,8,13H,4-5,7H2 1508.0;1324.0;808.0;2396.0;1168.0;348.0;1772.0 2 87.0437:[C]([C])C(=O)O[C];91.0557:[c]1[c][c][c][c]c1[C];97.0653:[C]([C])C(=[C][C])[C]=O;111.0434:[C]([C])C1=[C][C]OC1=O;111.0815:[C][C]c([c])[c]c([c])[O];125.0588:[C]([C][c])C1=[C][C]OC1=O;149.0246:[C]([C][c][c]c([c])[O])[C]C(=O)[O] 204.078644244 CNP0091210 C12H12O3 87.0437:[C4H4O2+2H]+H+;91.0557:[C7H5+H]+H+;97.0653:[C6H7O+H]+H+;111.0434:[C6H7O2]+;111.0815:[C7H8O+2H]+H+;125.0588:[C7H7O2+H]+H+;149.0246:[C8H7O3-2H]+ UHFFFAOYSA SNAMPGKXBVNYLM 75.85883356941555 87.0437_62.0;91.0557_53.1;97.0653_92.3;111.0434_82.2;111.0815_103.7;125.0588_51.8;149.0246_94.8 7 52 1050 1050_CNP0091210 0.9372577820809193 0.4490900834569833 InChI=1S/C12H12O3/c1-8-6-11(14)7-12(15-8)9-2-4-10(13)5-3-9/h2-6,12-13H,7H2,1H3 1520.0;1324.0;2132.0;1268.0;1168.0;348.0;2120.0 2 87.0437:C([C])([C][C][O])=O;91.0557:[c]1[c]c([c][c][c]1)[C];97.0653:[C]([C])=[C]C([C][C])=O;111.0434:C1([C])=[C]C([C][C]O1)=O;111.0815:C([C])(=[C])O[C]([C])[c][c];125.0588:C1([C])=[C]C([C][C]([c])O1)=O;149.0246:[c]([c][c][C]([C][C]=O)[O])c([c])[O] 204.078644244 CNP0367597 C12H12O3 87.0437:[C4H4O2+2H]+H+;91.0557:[C7H4+2H]+H+;97.0653:[C6H7O+H]+H+;111.0434:[C6H7O2]+;111.0815:[C7H8O+2H]+H+;125.0588:[C7H7O2+H]+H+;149.0246:[C8H7O3-2H]+ UHFFFAOYSA STTXNQGVHWYOHI 74.48750570340138 87.0437_62.0;91.0557_53.1;97.0653_92.3;111.0434_82.2;111.0815_103.7;125.0588_51.8;149.0246_94.8 7 52 1050 1050_CNP0367597 0.9358136529682108 0.4476738499594451 InChI=1S/C12H12O3/c1-12(2)7-6-8-9(11(13)14)4-3-5-10(8)15-12/h3-7H,1-2H3,(H,13,14) 2132.0;972.0;2032.0;2296.0;1572.0;2384.0;1936.0 2 91.0557:[c][c][c][c][c][C]=[C];97.0653:[C](=[C])C([C])([C])O[c];111.0434:[C]=[C][c]c([c])C(=O)[O];111.0815:[c]([c])[c]OC([C])([C])[C];120.9803:c([c])([c]c([c])[O])C(=O)[O];149.0246:[c]1[c][c]c(c([C])c1C(=O)[O])[O];155.0708:[C](=[C][c][c]C(=O)[O])C([C])([C])[O] 204.078644244 CNP0211793 C12H12O3 91.0557:[C7H5+H]+H+;97.0653:[C6H8O]+H+;111.0434:[C6H4O2+2H]+H+;111.0815:[C7H9O+H]+H+;120.9803:[C6H3O3-2H]+;149.0246:[C8H5O3]+;155.0708:[C8H9O3+H]+H+ UHFFFAOYSA NIJGYQOZSCMMDG 74.25260472337266 91.0557_53.1;97.0653_92.3;111.0434_82.2;111.0815_103.7;120.9803_88.5;149.0246_94.8;155.0708_51.8 7 52 1050 1050_CNP0211793 0.94347346472324 0.4462425355053109 InChI=1S/C12H12O3/c1-3-8-5-9-7(2)4-12(14)15-11(9)6-10(8)13/h4-6,13H,3H2,1-2H3 1044.0;1584.0;1932.0;2284.0;1224.0;2384.0;1672.0;2384.0 2 91.0557:c([C])([c])c([c])[c][c];96.9972:[c]([c][c]oc=O)[O];97.0653:[C]([C])c([c])c([c])[O];109.1007:[C]([C])[c][c][c]c([C])[c];111.0434:[c]([C])[c]c(=O)o[c][c];111.0815:[C]([C])c([c][c])c([c])[O];125.0588:[C]([C])c([c])c([c][c]o)[O];149.0246:c1([C])[c][c]c([c]c1[O])oc=O 204.078644244 CNP0198875 C12H12O3 91.0557:[C7H6]+H+;96.9972:[C4H2O3-H]+;97.0653:[C6H8O]+H+;109.1007:[C8H10+2H]+H+;111.0434:[C6H5O2+H]+H+;111.0815:[C7H8O+2H]+H+;125.0588:[C7H8O2]+H+;149.0246:[C8H5O3]+ UHFFFAOYSA QHDTWGXIYHPUKI 74.01520236804791 91.0557_53.1;96.9972_54.4;97.0653_92.3;109.1007_60.7;111.0434_82.2;111.0815_103.7;125.0588_51.8;149.0246_94.8 8 52 1050 1050_CNP0198875 0.9548074732065883 0.413996275049301 InChI=1S/C12H12O3/c1-4-8-10(13-2)7-11-9(5-6-15-11)12(8)14-3/h4-7H,1H2,2-3H3 1224.0;1684.0;1324.0;2648.0;1324.0;1324.0 2 97.0653:[C](=[C])[c]c([c])O[C];111.0434:[c]1[c]c([c]o1)[c]O[C];125.0588:[C](=[C])c([c]O[C])[c]O[C];127.0742:[C](=[C])c([c]O[C])[c]O[C];149.0246:[c]1[c]c(c([c][c][O])o1)[c]O[C];155.0708:[c]([c]c([c][c]O[C])o[c])O[C] 204.078644244 CNP0127838 C12H12O3 97.0653:[C6H7O+H]+H+;111.0434:[C6H5O2+H]+H+;125.0588:[C7H9O2]+;127.0742:[C7H9O2+H]+H+;149.0246:[C8H6O3-H]+;155.0708:[C8H8O3+2H]+H+ UHFFFAOYSA DJTVRBJOMCDZFQ 68.66673532744696 97.0653_92.3;111.0434_82.2;125.0588_51.8;127.0742_64.5;149.0246_94.8;155.0708_51.8 6 52 1050 1050_CNP0127838 0.9415335653709846 0.408406530056819 InChI=1S/C12H12O3/c1-6(2)11-10(14)8-4-5-9(13)7(3)12(8)15-11/h4-5,13H,1-3H3 2396.0;808.0;2296.0;1268.0;2120.0;1572.0;2284.0 2 87.0437:c([C])([c][O])[c][O];91.0557:[c]1[c][c][c]c([C])[c]1;97.0653:[c]([c][c])c([c][C])[O];111.0434:C([C])([C])=C([C]=O)O[c];111.0815:C([C])([C])=[C]O[c][c][C];125.0588:C([C])([C])=C(C([c][c])=O)[O];149.0246:[c]1[c]c([C]=O)c(c([C])c1[O])[O] 204.078644244 CNP0302808 C12H12O3 87.0437:[C4H4O2+2H]+H+;91.0557:[C7H4+2H]+H+;97.0653:[C6H6O+2H]+H+;111.0434:[C6H6O2]+H+;111.0815:[C7H9O+H]+H+;125.0588:[C7H7O2+H]+H+;149.0246:[C8H6O3-H]+ UHFFFAOYSA JGXZTJOAESABNX 67.73960249297646 87.0437_62.0;91.0557_53.1;97.0653_92.3;111.0434_82.2;111.0815_103.7;125.0588_51.8;149.0246_94.8 7 52 1050 1050_CNP0302808 0.9311216327376486 0.396963263927824 InChI=1S/C12H12O3/c1-7(2)11-6-9-5-8(12(13)14)3-4-10(9)15-11/h3-5,11H,1,6H2,2H3,(H,13,14) 2132.0;808.0;1256.0;1572.0;2132.0;2284.0 2 91.0557:[c]1[c][c][c]c([C])[c]1;97.0653:C(=[C])([C])[C]([C])O[c];111.0434:[c]([c]c([C])[c])C(=O)[O];111.0815:C(=[C])([C])[C]([C])O[c][c];120.9803:[c]([c][c]c([c])[O])C(=O)[O];149.0246:[c]1[c]c([c]c([C])c1[O])C(=O)[O] 204.078644244 CNP0235748 C12H12O3 91.0557:[C7H4+2H]+H+;97.0653:[C6H8O]+H+;111.0434:[C6H4O2+2H]+H+;111.0815:[C7H9O+H]+H+;120.9803:[C6H3O3-2H]+;149.0246:[C8H6O3-H]+ UHFFFAOYSA PDOQMNZGRZWFOX 65.84158607611941 91.0557_53.1;97.0653_92.3;111.0434_82.2;111.0815_103.7;120.9803_88.5;149.0246_94.8 6 52 1050 1050_CNP0235748 0.935634327339416 0.3909501538949623 InChI=1S/C12H12O3/c1-12(2)6-5-8-7-9(11(13)14)3-4-10(8)15-12/h3-7H,1-2H3,(H,13,14) 972.0;2032.0;2284.0;1572.0;2384.0;1672.0 2 91.0557:[c]([c])[c]c([C]=[C])[c];97.0653:[C](=[C])C([C])([C])O[c];111.0434:[C]=[C][c][c][c]C([O])=O;111.0815:[C](=[C])C([C])([C])O[c][c];149.0246:[c]1[c]c([c]c([C])c1[O])C([O])=O;155.0708:[c]([c][c]C([O])=O)[c]O[C]([C])[C] 204.078644244 CNP0291328 C12H12O3 91.0557:[C7H5+H]+H+;97.0653:[C6H8O]+H+;111.0434:[C6H4O2+2H]+H+;111.0815:[C7H9O+H]+H+;149.0246:[C8H5O3]+;155.0708:[C8H9O3+H]+H+ UHFFFAOYSA AXICIBPYBONRSP 64.84423257318716 91.0557_53.1;97.0653_92.3;111.0434_82.2;111.0815_103.7;149.0246_94.8;155.0708_51.8 6 52 1050 1050_CNP0291328 0.9379819605701419 0.3895539397863542 InChI=1S/C12H12O3/c1-12(2,14)11-6-9-5-8(7-13)3-4-10(9)15-11/h3-7,14H,1-2H3 2648.0;1355.0;1224.0;1903.0;2548.0;2579.0;1672.0;2679.0 2 87.0437:C([C])([C])([c]o)[O];91.0557:[c]1[c][c][c]c([c])[c]1;97.0653:[c][c][c]C([C])([C])[O];111.0434:[c]1[c]c([C]([C])[O])o[c]1;111.0815:[c]([c])[c][c]C([C])([C])[O];115.075:[c]([c])o[c]C([C])([C])[O];125.0588:[c]1[c]c(C([C])([C])[O])o[c]1;127.0742:[c]([c])oc([c])C([C])([C])[O] 204.078644244 CNP0313897 C12H12O3 87.0437:[C4H7O2]+;91.0557:[C7H4+2H]+H+;97.0653:[C6H8O]+H+;111.0434:[C6H5O2+H]+H+;111.0815:[C7H9O+H]+H+;115.075:[C6H8O2+2H]+H+;125.0588:[C7H8O2]+H+;127.0742:[C7H9O2+H]+H+ UHFFFAOYSA AUICRIQYGBSWOB 64.61265207250554 87.0437_62.0;91.0557_53.1;97.0653_92.3;111.0434_82.2;111.0815_103.7;115.075_151.7;125.0588_51.8;127.0742_64.5 8 52 1050 1050_CNP0313897 0.9303460343843255 0.3851235733630419 InChI=1S/C12H12O3/c1-8(2)3-4-9-10(7-13)12(15)6-5-11(9)14/h5-6,13-15H,1,7H2,2H3 1324.0;2261.0;1672.0;1672.0;1324.0;1572.0 2 87.0437:[c]([C][O])c([c])[O];91.0557:C(#CC(=[C])[C])[c][c];111.0434:[c]([c])c(c([C][O])[c])[O];125.0588:[c]([c])c(c([C][O])[c][C])[O];129.0536:[c]([c][c][O])c([c][C][O])[O];149.0246:C(#[C])c(c([C][O])c([c])[O])[c][O] 204.078644244 CNP0112877 C12H12O3 87.0437:[C4H5O2+H]+H+;91.0557:[C7H5+H]+H+;111.0434:[C6H6O2]+H+;125.0588:[C7H6O2+2H]+H+;129.0536:[C6H7O3+H]+H+;149.0246:[C8H6O3-H]+ UHFFFAOYSA PWAULXVZWSFORA 63.87781744493078 87.0437_62.0;91.0557_53.1;111.0434_82.2;125.0588_51.8;129.0536_139.1;149.0246_94.8 6 52 1050 1050_CNP0112877 0.9247006851352567 0.377077009584933 InChI=1S/C12H12O3/c1-3-14-9-4-5-11-10(7-9)8(2)6-12(13)15-11/h4-7H,3H2,1-2H3 1044.0;1584.0;1932.0;1224.0;2196.0;1936.0 2 91.0557:c([C])([c])c([c])[c][c];97.0653:[C]([C])Oc([c][c])[c];111.0434:[C]([C])O[c][c][c][c]o;111.0815:[C]([C])O[c][c][c][c][C];125.0588:[C]([C])Oc([c][c][c]o)[c];149.0246:[c]1[c]c([c][c]c1oc=O)O[C] 204.078644244 CNP0063284 C12H12O3 91.0557:[C7H6]+H+;97.0653:[C6H8O]+H+;111.0434:[C6H7O2]+;111.0815:[C7H9O+H]+H+;125.0588:[C7H8O2]+H+;149.0246:[C8H5O3]+ UHFFFAOYSA CAJUPFPBROFVEL 62.543188853934325 91.0557_53.1;97.0653_92.3;111.0434_82.2;111.0815_103.7;125.0588_51.8;149.0246_94.8 6 52 1050 1050_CNP0063284 0.9457146711534826 0.3641902800503754 InChI=1S/C12H12O3/c1-14-10-5-3-4-8-9(13)6-7-11(15-2)12(8)10/h3-7,13H,1-2H3 2448.0;1684.0;2648.0;1936.0;2648.0;1836.0 2 97.0653:[c]([c][c][c]O[C])[c];111.0434:[c]([c][c][O])c([c])O[C];125.0588:c([c])([c]c([c])O[C])O[C];127.0742:c([c])([c]c([c])O[C])O[C];149.0246:[c]1[c]c([c]c([c][O])c1O[C])[O];155.0708:[c]([c][c][O])c([c][c]O[C])O[C] 204.078644244 CNP0306128 C12H12O3 97.0653:[C6H6O+2H]+H+;111.0434:[C6H6O2]+H+;125.0588:[C7H8O2]+H+;127.0742:[C7H8O2+2H]+H+;149.0246:[C8H6O3-H]+;155.0708:[C8H9O3+H]+H+ UHFFFAOYSA RZALGXFYOJDZQD 60.40575501813355 97.0653_92.3;111.0434_82.2;125.0588_51.8;127.0742_64.5;149.0246_94.8;155.0708_51.8 6 52 1050 1050_CNP0306128 0.9330208994412467 0.353755579303689 InChI=1S/C12H12O3/c1-6-7(2)12(14)15-11-8(3)10(13)5-4-9(6)11/h4-5,13H,1-3H3 2396.0;796.0;2296.0;1268.0;2132.0;1572.0 2 87.0437:c([C])([c][O])[c]o;91.0557:[c]1[c][c][c]c([C])[c]1;97.0653:c([C])([c][C])[c][c]o;111.0434:[c]([C])c([C])c(=O)o[c];125.0588:c([C])(c([C])c(=O)o)[c][c];149.0246:[c]1[c][c]c(c([C])c1[O])oc=O 204.078644244 CNP0366014 C12H12O3 87.0437:[C4H4O2+2H]+H+;91.0557:[C7H4+2H]+H+;97.0653:[C6H6O+2H]+H+;111.0434:[C6H6O2]+H+;125.0588:[C7H7O2+H]+H+;149.0246:[C8H6O3-H]+ UHFFFAOYSA GNBLUSRSAGXTJN 58.67502245463766 87.0437_62.0;91.0557_53.1;97.0653_92.3;111.0434_82.2;125.0588_51.8;149.0246_94.8 6 52 1050 1050_CNP0366014 0.9445219697607766 0.3477178954034628 InChI=1S/C12H12O3/c1-7-8(2)12(13)15-11-6-9(14-3)4-5-10(7)11/h4-6H,1-3H3 2396.0;796.0;2284.0;1932.0;2132.0;1572.0 2 87.0437:[c]([c][c]o)O[C];91.0557:c([C])([c][C])c([c])[c];97.0653:c([C])([c][C])[c][c]o;111.0434:[c]([C])c([C])c(=O)o[c];125.0588:[c]([C])c([C])c(=O)o[c][c];149.0246:[c]1[c]c([c]c([c]1)oc=O)O[C] 204.078644244 CNP0398471 C12H12O3 87.0437:[C4H4O2+2H]+H+;91.0557:[C7H7]+;97.0653:[C6H6O+2H]+H+;111.0434:[C6H6O2]+H+;125.0588:[C7H7O2+H]+H+;149.0246:[C8H6O3-H]+ UHFFFAOYSA JDNSAFIIOVPTOF 57.67359305211888 87.0437_62.0;91.0557_53.1;97.0653_92.3;111.0434_82.2;125.0588_51.8;149.0246_94.8 6 52 1050 1050_CNP0398471 0.9522538226276844 0.3436257049985446 InChI=1S/C12H12O3/c1-14-10-7-6-9(13)12-8(10)4-3-5-11(12)15-2/h3-7,13H,1-2H3 2648.0;1936.0;1684.0;1936.0;2648.0;1836.0 2 87.0437:[c]([c][O])[c]O[C];97.0653:[c]([c])c([c][c])O[C];111.0434:[c]([c]c([c])[O])[c]O[C];125.0588:[c]([c])c([c]c([c])[O])O[C];149.0246:[c]1[c]c(c([c]c1[O])[c]O[C])[O];155.0708:[c]([c]c([c][c]O[C])[O])[c]O[C] 204.078644244 CNP0261790 C12H12O3 87.0437:[C4H4O2+2H]+H+;97.0653:[C6H6O+2H]+H+;111.0434:[C6H6O2]+H+;125.0588:[C7H7O2+H]+H+;149.0246:[C8H6O3-H]+;155.0708:[C8H9O3+H]+H+ UHFFFAOYSA MMBZMGUCDXYLBU 56.99484937160975 87.0437_62.0;97.0653_92.3;111.0434_82.2;125.0588_51.8;149.0246_94.8;155.0708_51.8 6 52 1050 1050_CNP0261790 0.9301648184782298 0.3336271587675705 InChI=1S/C12H12O3/c1-14-11-8-9(3-2-5-13)7-10-4-6-15-12(10)11/h2-4,6-8,13H,5H2,1H3 2648.0;1224.0;1324.0;2679.0;1324.0;1324.0 2 87.0437:[c]([c]O[C])o[c];97.0653:[C](=[C][C][O])c([c])[c];111.0434:[c]1[c][c]c([c]O[C])o1;125.0588:[C](=[C][C][O])[c][c][c]O[C];127.0742:[C](=[C][C][O])[c][c][c]O[C];155.0708:[C](=[C][C][O])[c][c]c([c]o)O[C] 204.078644244 CNP0197783 C12H12O3 87.0437:[C4H4O2+2H]+H+;97.0653:[C6H7O+H]+H+;111.0434:[C6H5O2+H]+H+;125.0588:[C7H9O2]+;127.0742:[C7H9O2+H]+H+;155.0708:[C8H9O3+H]+H+ UHFFFAOYSA NMQOOBMDIGBWOU 55.33645877952101 87.0437_62.0;97.0653_92.3;111.0434_82.2;125.0588_51.8;127.0742_64.5;155.0708_51.8 6 52 1050 1050_CNP0197783 0.9296047280904293 0.3234403841378941 InChI=1S/C12H12O3/c1-7-8(2)15-11-6-9(14-3)4-5-10(11)12(7)13/h4-6H,1-3H3 2396.0;808.0;1836.0;2120.0;1584.0 2 87.0437:[c]([c][c]o)O[C];97.0653:[c]([C])c([C])o[c][c];111.0434:[c][c]c([c][c]o)O[C];125.0588:[c]([C])o[c][c]c([c])O[C];149.0246:[c]1[c]c([c]c(c1c=O)o)O[C] 204.078644244 CNP0434289 C12H12O3 87.0437:[C4H4O2+2H]+H+;97.0653:[C6H6O+2H]+H+;111.0434:[C6H6O2]+H+;125.0588:[C7H8O2]+H+;149.0246:[C8H6O3-H]+ UHFFFAOYSA SZHIVDBQPBRRLY 53.64684802818505 87.0437_62.0;97.0653_92.3;111.0434_82.2;125.0588_51.8;149.0246_94.8 5 52 1050 1050_CNP0434289 0.9394184085892182 0.3234222085686128 InChI=1S/C12H12O3/c1-9(13)8-12(15)7-4-10-2-5-11(14)6-3-10/h2-8,14-15H,1H3 448.0;1324.0;1172.0;1191.0;348.0 2 87.0437:C([C])([C]=[C][O])=O;91.0557:[c]1[c]c([c][c][c]1)[C];97.0653:[C](=[C])C(=[C][C][C])[O];111.0434:[C](=[C])C(=[C]C([C])=O)[O];125.0588:[C](=[C][c])C(=[C]C([C])=O)[O] 204.078644244 CNP0159323 C12H12O3 87.0437:[C4H5O2+H]+H+;91.0557:[C7H4+2H]+H+;97.0653:[C6H7O+H]+H+;111.0434:[C6H7O2]+;125.0588:[C7H7O2+H]+H+ UHFFFAOYSA IWINXMWZYVGFKC 53.64383337061327 87.0437_62.0;91.0557_53.1;97.0653_92.3;111.0434_82.2;125.0588_51.8 5 52 1050 1050_CNP0159323 0.9263962457122799 0.3234222085686128 InChI=1S/C12H12O3/c1-9(13)8-12(15)7-4-10-2-5-11(14)6-3-10/h2-7,14H,8H2,1H3 448.0;1324.0;1172.0;1191.0;348.0 2 87.0437:C([C])([C][C]=O)=O;91.0557:[c]1[c]c([c][c][c]1)[C];97.0653:[C](=[C])C([C][C][C])=O;111.0434:[C](=[C])C([C]C([C])=O)=O;125.0588:[C](=[C][c])C([C]C([C])=O)=O 204.078644244 CNP0250085 C12H12O3 87.0437:[C4H5O2+H]+H+;91.0557:[C7H4+2H]+H+;97.0653:[C6H7O+H]+H+;111.0434:[C6H7O2]+;125.0588:[C7H7O2+H]+H+ UHFFFAOYSA ZSEPUIQKPYEGEY 53.64383337061327 87.0437_62.0;91.0557_53.1;97.0653_92.3;111.0434_82.2;125.0588_51.8 5 52 1050 1050_CNP0250085 0.922990012528446 0.3234222085686128 InChI=1S/C12H12O3/c1-15-12(14)5-3-2-4-10-6-8-11(13)9-7-10/h2-9,13H,1H3 448.0;1324.0;1172.0;1191.0;348.0 2 87.0437:[C](=[C])C(=O)O[C];91.0557:[c]1[c]c([C])[c][c][c]1;97.0653:[C]([C]=[C])=[C][C]O[C];111.0434:[C]([C]=[C])=[C]C(=O)O[C];125.0588:[C]([C]=[C][c])=[C]C(=O)O[C] 204.078644244 CNP0255075 C12H12O3 87.0437:[C4H5O2+H]+H+;91.0557:[C7H4+2H]+H+;97.0653:[C6H7O+H]+H+;111.0434:[C6H7O2]+;125.0588:[C7H7O2+H]+H+ UHFFFAOYSA FNEKGFUDTMZXKA 53.64383337061327 87.0437_62.0;91.0557_53.1;97.0653_92.3;111.0434_82.2;125.0588_51.8 5 52 1050 1050_CNP0255075 0.9263592639132423 0.3218970809146367 InChI=1S/C12H12O3/c1-7(2)11-9-6-8(14-3)4-5-10(9)15-12(11)13/h4-6H,1-3H3 796.0;2284.0;1932.0;2132.0;1584.0 2 91.0557:C([C])([C])=[C][c][c][c];97.0653:C([C])([C])=[C][c][c][O];111.0434:[c]([c]c([c])O[C])[c][O];125.0588:C([C])([C])=[C]C(=O)O[c][c];149.0246:[c]1[c]c([c][c]c1O[C]=O)O[C] 204.078644244 CNP0288951 C12H12O3 91.0557:[C7H7]+;97.0653:[C6H6O+2H]+H+;111.0434:[C6H6O2]+H+;125.0588:[C7H7O2+H]+H+;149.0246:[C8H6O3-H]+ UHFFFAOYSA WOLQUKSJQUNZOM 53.39087086039824 91.0557_53.1;97.0653_92.3;111.0434_82.2;125.0588_51.8;149.0246_94.8 5 52 1050 1050_CNP0288951 0.9219991313543493 0.3198894020495726 InChI=1S/C12H12O3/c1-7-3-8(2)12-9(5-11(13)14)6-15-10(12)4-7/h3-4,6H,5H2,1-2H3,(H,13,14) 2298.0;1572.0;1803.0;2548.0;2648.0;2167.0 2 87.0437:[c]([C][C][O])[c]o;91.0557:[c]1[c]c([C])[c][c][c]1;111.0434:c1([C][C][O])[c]o[c][c]1;125.0588:c([C])([c])[c][c][C]C(=O)[O];149.0246:[c][c]c1[c]c([C]C(=O)[O])[c]o1;155.0708:[c]([C])[c][c]o[c][c][C]C(=O)[O] 204.078644244 CNP0278410 C12H12O3 87.0437:[C4H4O2+2H]+H+;91.0557:[C7H5+H]+H+;111.0434:[C6H4O2+2H]+H+;125.0588:[C7H7O2+H]+H+;149.0246:[C8H5O3]+;155.0708:[C8H8O3+2H]+H+ UHFFFAOYSA AQIAZHNIQWVFEH 53.05787087571613 87.0437_62.0;91.0557_53.1;111.0434_82.2;125.0588_51.8;149.0246_94.8;155.0708_51.8 6 52 1050 1050_CNP0278410 0.919982129105793 0.3197462336351342 InChI=1S/C12H12O3/c1-2-11(13)9-7-5-3-4-6-8-10-12(14)15/h2,6,8,11,13H,1,4,10H2,(H,14,15) 448.0;448.0;896.0;1680.0;837.0 2 87.0437:[C](=[C])[C]C(=O)[O];91.0557:[C](C#CC#[C])[C]=[C];97.0653:[C]([C])[C]=[C][C][C][O];111.0434:[C]([C])[C]=[C][C]C(=O)[O];125.0588:[C](C#[C])[C]=[C][C]C(=O)[O] 204.078644244 CNP0388141 C12H12O3 87.0437:[C4H5O2+H]+H+;91.0557:[C7H4+2H]+H+;97.0653:[C6H7O+H]+H+;111.0434:[C6H7O2]+;125.0588:[C7H7O2+H]+H+ UHFFFAOYSA KGYQVRFIVASXSR 53.0341245083839 87.0437_62.0;91.0557_53.1;97.0653_92.3;111.0434_82.2;125.0588_51.8 5 52 1050 1050_CNP0388141 0.9136057174123476 0.3170139311888105 InChI=1S/C12H12O3/c1-2-3-4-5-9-6-10(14)7-12(15)11(9)8-13/h2-8,14-15H,1H3 712.0;1324.0;1772.0;896.0 2 91.0557:[C]([C])=[C][C]=[C][c][c];111.0434:[c]1[c]c([c]c([c]1)[O])[O];125.0588:[C](=[C])[c][c]c([c][c][O])[O];149.0246:c1([C])[c]c([c]c(c1[C]=O)[O])[O] 204.078644244 CNP0251480 C12H12O3 91.0557:[C7H8-H]+;111.0434:[C6H4O2+2H]+H+;125.0588:[C7H6O2+2H]+H+;149.0246:[C8H6O3-H]+ UHFFFAOYSA OCJOUESZDWTZOX 52.580936158092825 91.0557_53.1;111.0434_82.2;125.0588_51.8;149.0246_94.8 4 52 1050 1050_CNP0251480 0.9219413312185647 0.3118129459852075 InChI=1S/C12H12O3/c1-12(14)15-11-9-7-5-3-2-4-6-8-10-13/h6-9,13H,10-11H2,1H3 612.0;448.0;908.0;1680.0;837.0 2 87.0437:[C]([C])OC([C])=O;91.0557:C(C#[C])#C[C]=[C][C];97.0653:[C]([C])=[C][C]O[C][C];111.0434:[C]([C])=[C][C]OC([C])=O;125.0588:C(#[C])[C]=[C][C]OC([C])=O 204.078644244 CNP0114163 C12H12O3 87.0437:[C4H6O2]+H+;91.0557:[C7H4+2H]+H+;97.0653:[C6H7O+H]+H+;111.0434:[C6H7O2]+;125.0588:[C7H7O2+H]+H+ UHFFFAOYSA GIGGXKLEONLSKG 51.71828425530639 87.0437_62.0;91.0557_53.1;97.0653_92.3;111.0434_82.2;125.0588_51.8 5 52 1050 1050_CNP0114163 0.9125074797741325 0.3023752802195963 InChI=1S/C12H12O3/c1-2-3-10-8-9(4-6-11(10)13)5-7-12(14)15/h2,4-8,13H,1,3H2,(H,14,15) 1672.0;1772.0;1572.0;1324.0;1324.0 2 91.0557:[C](=[C])[C][c][c][c][c];97.0653:[C](=[C])[C][c]c([c])[O];111.0434:[C](=[C]c([c])[c])C(=O)[O];125.0588:[C](=[C][c][c][c][C])C(=O)[O];149.0246:[C](=[C][c][c][c]c([c])[O])C(=O)[O] 204.078644244 CNP0256349 C12H12O3 91.0557:[C7H7]+;97.0653:[C6H7O+H]+H+;111.0434:[C6H5O2+H]+H+;125.0588:[C7H6O2+2H]+H+;149.0246:[C8H6O3-H]+ UHFFFAOYSA MAYTXVQHJNLZKO 50.152923076249984 91.0557_53.1;97.0653_92.3;111.0434_82.2;125.0588_51.8;149.0246_94.8 5 52 1050 1050_CNP0256349 0.9207416600012518 0.1572215813198096 InChI=1S/C12H12O3/c13-9-11-7-2-1-5-10(11)6-3-4-8-12(14)15/h1-8,13H,9H2,(H,14,15) 808.0;1324.0;1324.0 2 91.0557:[c]1[c][c][c]c([c]1)[C];97.0653:[c]([c][c])[c][c][C][O];111.0434:[C]([C]=[C][c])=[C]C([O])=O 204.078644244 CNP0351460 C12H12O3 91.0557:[C7H5+H]+H+;97.0653:[C6H7O+H]+H+;111.0434:[C6H5O2+H]+H+ UHFFFAOYSA ZARZVGZUTZDJCT 26.077270166173378 91.0557_53.1;97.0653_92.3;111.0434_82.2 3 52 1050 1050_CNP0351460 0.9024698305909405 1.0 InChI=1S/C14H28O2/c1-3-4-5-6-7-8-9-10-11-13(2)12-14(15)16/h13H,3-12H2,1-2H3,(H,15,16) 896.0;348.0;696.0;696.0;348.0;448.0;796.0;896.0;696.0;448.0;896.0;708.0;708.0 2 57.0696:[C]([C])[C][C];69.07:[C]([C])[C]([C])[C];83.0852:[C]([C])[C][C]([C])[C];87.0432:[C]([C])[C]C(=O)[O];89.0596:[C]([C])[C]C(=O)[O];95.0855:[C]([C])[C][C][C]([C])[C];97.1013:[C]([C])[C][C][C]([C])[C];103.0765:[C]([C])([C])[C]C(=O)[O];109.1018:[C]([C])[C][C][C][C]([C])[C];111.0802:[C]([C])[C][C]([C])[C][C]=O;139.1106:[C]([C])[C][C][C][C]([C])[C][C]=O;151.1476:[C]([C])[C][C][C][C][C][C][C]([C])[C];169.1223:[C]([C])[C][C][C][C][C][C][C]C(=O)[O] 228.208930136 CNP0273459 C14H28O2 57.0696:[C4H9]+;69.07:[C5H9]+;83.0852:[C6H11]+;87.0432:[C4H7O2]+;89.0596:[C4H7O2+H]+H+;95.0855:[C7H13-2H]+;97.1013:[C7H13]+;103.0765:[C5H9O2+H]+H+;109.1018:[C8H15-2H]+;111.0802:[C7H11O]+;139.1106:[C9H15O]+;151.1476:[C11H21-2H]+;169.1223:[C10H18O2-H]+ UHFFFAOYSA JQEQRSJZNQFUBC 284.39797926746644 57.0696_163.2;69.07_319.7;83.0852_226.4;87.0432_699.3;89.0596_283.1;95.0855_532.8;97.1013_499.5;103.0765_206.5;109.1018_149.9;111.0802_163.2;139.1106_366.3;151.1476_149.9;169.1223_136.5 13 48 1309 1309_CNP0273459 0.8293849900279352 0.9977134198072692 InChI=1S/C14H28O2/c1-4-5-6-7-8-9-12(2)10-11-13(3)14(15)16/h12-13H,4-11H2,1-3H3,(H,15,16) 896.0;348.0;796.0;696.0;348.0;448.0;796.0;896.0;696.0;448.0;896.0;708.0;708.0 2 57.0696:[C]([C])[C][C];69.07:[C]([C])[C][C][C];83.0852:[C]([C][C][C])[C][C];87.0432:[C]([C])([C])C(=O)[O];89.0596:[C]([C])([C])C(=O)[O];95.0855:[C]([C][C]([C])[C])[C][C];97.1013:[C]([C][C]([C])[C])[C][C];103.0765:[C]([C])[C]([C])C(=O)[O];109.1018:[C]([C])[C]([C])[C][C][C][C];111.0802:[C]([C][C][C])[C]([C])[C]=O;139.1106:[C]([C])[C]([C])[C][C][C]([C])[C]=O;151.1476:[C]([C])[C][C][C][C]([C])[C][C][C][C];169.1223:[C]([C])[C][C][C][C][C][C]([C])C(=O)[O] 228.208930136 CNP0218041 C14H28O2 57.0696:[C4H9]+;69.07:[C5H10-H]+;83.0852:[C6H11]+;87.0432:[C4H7O2]+;89.0596:[C4H7O2+H]+H+;95.0855:[C7H13-2H]+;97.1013:[C7H13]+;103.0765:[C5H9O2+H]+H+;109.1018:[C8H15-2H]+;111.0802:[C7H11O]+;139.1106:[C9H15O]+;151.1476:[C11H21-2H]+;169.1223:[C10H18O2-H]+ UHFFFAOYSA ABQDDNHUZOOWMZ 283.74768048122075 57.0696_163.2;69.07_319.7;83.0852_226.4;87.0432_699.3;89.0596_283.1;95.0855_532.8;97.1013_499.5;103.0765_206.5;109.1018_149.9;111.0802_163.2;139.1106_366.3;151.1476_149.9;169.1223_136.5 13 48 1309 1309_CNP0218041 0.8285557199040623 0.9931830768859632 InChI=1S/C14H28O2/c1-3-10-13(2)11-8-6-4-5-7-9-12-14(15)16/h13H,3-12H2,1-2H3,(H,15,16) 896.0;696.0;696.0;696.0;348.0;448.0;796.0;896.0;696.0;448.0;896.0;708.0;708.0 2 57.0696:[C]([C])[C][C];69.07:[C]([C])[C][C][C];83.0852:[C]([C][C])[C][C][C];87.0432:[C]([C])[C]C(=O)[O];89.0596:[C]([C])[C]C(=O)[O];95.0855:[C]([C][C][C])[C][C][C];97.1013:[C]([C][C][C])[C][C][C];103.0765:[C]([C])[C][C]C(=O)[O];109.1018:[C]([C][C][C][C])[C][C][C];111.0802:[C]([C][C])[C][C][C][C]=O;139.1106:[C]([C][C][C][C])[C][C][C][C]=O;151.1476:[C]([C][C][C][C][C]([C])[C])[C][C][C];169.1223:[C]([C][C][C][C][C])[C][C][C]C(=O)[O] 228.208930136 CNP0227243 C14H28O2 57.0696:[C4H8]+H+;69.07:[C5H9]+;83.0852:[C6H11]+;87.0432:[C4H7O2]+;89.0596:[C4H7O2+H]+H+;95.0855:[C7H13-2H]+;97.1013:[C7H13]+;103.0765:[C5H9O2+H]+H+;109.1018:[C8H15-2H]+;111.0802:[C7H11O]+;139.1106:[C9H15O]+;151.1476:[C11H21-2H]+;169.1223:[C10H18O2-H]+ UHFFFAOYSA OVRJJCKGCSPVGT 282.4592601090127 57.0696_163.2;69.07_319.7;83.0852_226.4;87.0432_699.3;89.0596_283.1;95.0855_532.8;97.1013_499.5;103.0765_206.5;109.1018_149.9;111.0802_163.2;139.1106_366.3;151.1476_149.9;169.1223_136.5 13 48 1309 1309_CNP0227243 0.8269127081927375 0.8896100589782013 InChI=1S/C14H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h2-13H2,1H3,(H,15,16) 896.0;348.0;696.0;896.0;708.0;696.0;348.0;448.0;896.0;696.0;708.0;448.0 2 57.0696:[C]([C])[C][C];69.07:[C]([C])[C][C][C];83.0852:[C]([C])[C][C][C][C];87.0432:[C]([C])[C]C(=O)[O];89.0596:[C]([C])[C]C(=O)[O];95.0855:[C]([C])[C][C][C][C][C];97.1013:[C]([C])[C][C][C][C][C];103.0765:[C]([C])[C][C]C(=O)[O];109.1018:[C]([C])[C][C][C][C][C][C];111.0802:[C]([C])[C][C][C][C][C]=O;139.1106:[C]([C])[C][C][C][C][C][C][C]=O;151.1476:[C]([C])[C][C][C][C][C][C][C][C][C] 228.208930136 CNP0262703 C14H28O2 57.0696:[C4H9]+;69.07:[C5H9]+;83.0852:[C6H11]+;87.0432:[C4H7O2]+;89.0596:[C4H7O2+H]+H+;95.0855:[C7H13-2H]+;97.1013:[C7H13]+;103.0765:[C5H9O2+H]+H+;109.1018:[C8H15-2H]+;111.0802:[C7H11O]+;139.1106:[C9H15O]+;151.1476:[C11H21-2H]+ UHFFFAOYSA TUNFSRHWOTWDNC 253.0033031094121 57.0696_163.2;69.07_319.7;83.0852_226.4;87.0432_699.3;89.0596_283.1;95.0855_532.8;97.1013_499.5;103.0765_206.5;109.1018_149.9;111.0802_163.2;139.1106_366.3;151.1476_149.9 12 48 1309 1309_CNP0262703 0.789350059105105 0.8562845426172209 InChI=1S/C14H28O2/c1-12(2)8-6-4-5-7-9-13(3)10-11-14(15)16/h12-13H,4-11H2,1-3H3,(H,15,16) 348.0;696.0;896.0;708.0;696.0;696.0;896.0;796.0;896.0;696.0;708.0;448.0 2 57.0696:[C]([C])([C])[C];69.07:[C][C][C]([C])[C];83.0852:[C]([C])[C]([C])[C][C];87.0432:[C]([C][C])C(=O)[O];89.0596:[C]([C][C])C(=O)[O];95.0855:[C]([C])[C][C]([C])[C][C];97.1013:[C]([C])[C][C]([C])[C][C];103.0765:[C]([C][C][C])C(=O)[O];109.1018:[C]([C])[C][C][C]([C])[C][C];111.0802:[C]([C])[C]([C])[C][C][C]=O;139.1106:[C]([C])[C][C][C]([C])[C][C][C]=O;169.1223:[C]([C][C][C])[C][C][C][C][C]C(=O)[O] 228.208930136 CNP0359154 C14H28O2 57.0696:[C4H9]+;69.07:[C5H9]+;83.0852:[C6H11]+;87.0432:[C4H6O2]+H+;89.0596:[C4H6O2+2H]+H+;95.0855:[C7H13-2H]+;97.1013:[C7H13]+;103.0765:[C5H9O2+H]+H+;109.1018:[C8H15-2H]+;111.0802:[C7H11O]+;139.1106:[C9H15O]+;169.1223:[C10H18O2-H]+ UHFFFAOYSA DKATXZUJCLGWLX 243.5255935983044 57.0696_163.2;69.07_319.7;83.0852_226.4;87.0432_699.3;89.0596_283.1;95.0855_532.8;97.1013_499.5;103.0765_206.5;109.1018_149.9;111.0802_163.2;139.1106_366.3;169.1223_136.5 12 48 1309 1309_CNP0359154 0.7772639511397418 0.847841203692062 InChI=1S/C14H28O2/c1-11(2)7-5-8-12(3)9-6-10-13(4)14(15)16/h11-13H,5-10H2,1-4H3,(H,15,16) 348.0;696.0;896.0;796.0;348.0;448.0;796.0;896.0;696.0;708.0;448.0 2 57.0696:[C]([C])([C])[C];69.07:[C][C][C][C][C];83.0852:[C]([C])[C]([C])[C][C];87.0432:[C]([C])([C])C(=O)[O];89.0596:[C]([C])([C])C(=O)[O];95.0855:[C]([C][C][C][C])[C][C];97.1013:[C]([C][C][C][C])[C][C];103.0765:[C]([C])[C]([C])C(=O)[O];109.1018:[C]([C][C][C][C])[C]([C])[C];139.1106:[C]([C][C][C]([C])[C]=O)[C]([C])[C];169.1223:[C][C][C][C][C][C][C][C]([C])C(=O)[O] 228.208930136 CNP0189761 C14H28O2 57.0696:[C4H9]+;69.07:[C5H9]+;83.0852:[C6H12-H]+;87.0432:[C4H7O2]+;89.0596:[C4H7O2+H]+H+;95.0855:[C7H13-2H]+;97.1013:[C7H13]+;103.0765:[C5H9O2+H]+H+;109.1018:[C8H15-2H]+;139.1106:[C9H15O]+;169.1223:[C10H18O2-H]+ UHFFFAOYSA QFIWFUDXERFOIY 241.1243250697188 57.0696_163.2;69.07_319.7;83.0852_226.4;87.0432_699.3;89.0596_283.1;95.0855_532.8;97.1013_499.5;103.0765_206.5;109.1018_149.9;139.1106_366.3;169.1223_136.5 11 48 1309 1309_CNP0189761 0.7742018198667481 0.8356327854082319 InChI=1S/C14H28O2/c1-4-12(2)8-6-5-7-9-13(3)10-11-14(15)16/h12-13H,4-11H2,1-3H3,(H,15,16) 896.0;348.0;696.0;896.0;708.0;696.0;696.0;896.0;896.0;696.0;708.0;448.0 2 57.0696:[C]([C])[C][C];69.07:[C][C][C]([C])[C];83.0852:[C]([C])[C]([C])[C][C];87.0432:[C]([C][C])C(=O)[O];89.0596:[C]([C][C])C(=O)[O];95.0855:[C]([C])[C][C]([C])[C][C];97.1013:[C]([C])[C][C]([C])[C][C];103.0765:[C]([C][C][C])C(=O)[O];109.1018:[C][C][C][C][C]([C])[C][C];111.0802:[C]([C])[C]([C])[C][C][C]=O;139.1106:[C][C][C][C][C]([C])[C][C][C]=O;151.1476:[C]([C][C][C][C]([C])[C][C])[C][C][C] 228.208930136 CNP0313932 C14H28O2 57.0696:[C4H9]+;69.07:[C5H9]+;83.0852:[C6H11]+;87.0432:[C4H6O2]+H+;89.0596:[C4H6O2+2H]+H+;95.0855:[C7H13-2H]+;97.1013:[C7H13]+;103.0765:[C5H9O2+H]+H+;109.1018:[C8H15-2H]+;111.0802:[C7H11O]+;139.1106:[C9H15O]+;151.1476:[C11H21-2H]+ UHFFFAOYSA PSGIGILMTSKVKI 237.6522755797456 57.0696_163.2;69.07_319.7;83.0852_226.4;87.0432_699.3;89.0596_283.1;95.0855_532.8;97.1013_499.5;103.0765_206.5;109.1018_149.9;111.0802_163.2;139.1106_366.3;151.1476_149.9 12 48 1309 1309_CNP0313932 0.7697742137085596 0.8316448630505825 InChI=1S/C14H28O2/c1-3-4-5-6-7-8-9-10-11-14-15-12-13(2)16-14/h13-14H,3-12H2,1-2H3 348.0;796.0;1268.0;1256.0;796.0;348.0;448.0;796.0;1268.0;796.0;1256.0;448.0 2 57.0696:[C]([C])[C][C];69.07:[C]([C])[C][C][C];83.0852:[C]([C])[C][C][C][C];87.0432:[C]1([C])[C]O[C]O1;89.0596:[C]1([C])[C]O[C]O1;95.0855:[C]([C])[C][C][C][C][C];97.1013:[C]([C])[C][C][C][C][C];103.0765:[C]1([C])[C]O[C]([C])O1;109.1018:[C]([C])[C][C][C][C][C][C];111.0802:[C]([C])[C][C][C][C]O[C];139.1106:[C]([C])[C][C][C][C][C][C]O[C];169.1223:[C]([C])[C][C][C][C][C][C]1O[C][C]O1 228.208930136 CNP0078137 C14H28O2 57.0696:[C4H9]+;69.07:[C5H10-H]+;83.0852:[C6H12-H]+;87.0432:[C4H7O2]+;89.0596:[C4H7O2+H]+H+;95.0855:[C7H13-2H]+;97.1013:[C7H14-H]+;103.0765:[C5H9O2+H]+H+;109.1018:[C8H15-2H]+;111.0802:[C7H13O-2H]+;139.1106:[C9H17O-2H]+;169.1223:[C10H18O2-H]+ UHFFFAOYSA ZOJCTKZSRSUPTO 236.51811851975447 57.0696_163.2;69.07_319.7;83.0852_226.4;87.0432_699.3;89.0596_283.1;95.0855_532.8;97.1013_499.5;103.0765_206.5;109.1018_149.9;111.0802_163.2;139.1106_366.3;169.1223_136.5 12 48 1309 1309_CNP0078137 0.7438888757226098 0.7825719716057107 InChI=1S/C14H28O2/c1-6-10(2)7-11(3)8-12(4)9-13(5)14(15)16/h10-13H,6-9H2,1-5H3,(H,15,16) 896.0;348.0;696.0;896.0;708.0;696.0;348.0;448.0;796.0;708.0;896.0 2 57.0696:[C]([C])[C][C];69.07:[C]([C])[C][C][C];83.0852:[C]([C])([C])[C][C][C];87.0432:[C]([C])([C])C(=O)[O];89.0596:[C]([C])([C])C(=O)[O];97.1013:[C]([C])([C])[C][C]([C])[C];103.0765:[C][C][C]([C])C(=O)[O];109.1018:[C]([C])[C][C]([C])[C][C][C];111.0802:[C]([C])([C])[C][C]([C])[C]=O;139.1106:[C]([C])[C][C]([C])[C][C]([C])[C]=O;151.1476:[C]([C])[C][C]([C])[C][C]([C])[C][C][C] 228.208930136 CNP0346968 C14H28O2 57.0696:[C4H9]+;69.07:[C5H9]+;83.0852:[C6H11]+;87.0432:[C4H7O2]+;89.0596:[C4H7O2+H]+H+;97.1013:[C7H14-H]+;103.0765:[C5H8O2+2H]+H+;109.1018:[C8H15-2H]+;111.0802:[C7H11O]+;139.1106:[C9H15O]+;151.1476:[C11H21-2H]+ UHFFFAOYSA PXMIDIKFWCXFNC 222.56188735602123 57.0696_163.2;69.07_319.7;83.0852_226.4;87.0432_699.3;89.0596_283.1;97.1013_499.5;103.0765_206.5;109.1018_149.9;111.0802_163.2;139.1106_366.3;151.1476_149.9 11 48 1309 1309_CNP0346968 0.750530739206896 0.7696993497501075 InChI=1S/C14H28O2/c1-12(2)8-7-10-13(3)9-5-6-11-14(15)16-4/h12-13H,5-11H2,1-4H3 348.0;796.0;708.0;796.0;348.0;448.0;796.0;796.0;708.0;448.0 2 57.0696:[C]([C])([C])[C];69.07:[C]([C])[C]([C])[C];83.0852:[C]([C])[C]([C])[C][C];87.0432:[C]([C])C(=O)O[C];89.0596:[C]([C])C(=O)O[C];97.1013:[C][C][C][C]([C])[C][C];103.0765:[C]([C])[C]C(=O)O[C];111.0802:[C]([C][C][C][C])[C][C]=O;139.1106:[C]([C][C][C]([C])[C][C])[C][C]=O;169.1223:[C]([C][C][C][C][C][C])[C]C(=O)O[C] 228.208930136 CNP0141781 C14H28O2 57.0696:[C4H9]+;69.07:[C5H10-H]+;83.0852:[C6H12-H]+;87.0432:[C4H7O2]+;89.0596:[C4H7O2+H]+H+;97.1013:[C7H14-H]+;103.0765:[C5H9O2+H]+H+;111.0802:[C7H11O]+;139.1106:[C9H15O]+;169.1223:[C10H18O2-H]+ UHFFFAOYSA JTWLXNNSKYAPAD 218.90093971241348 57.0696_163.2;69.07_319.7;83.0852_226.4;87.0432_699.3;89.0596_283.1;97.1013_499.5;103.0765_206.5;111.0802_163.2;139.1106_366.3;169.1223_136.5 10 48 1309 1309_CNP0141781 0.8612372179950045 0.7696993497501075 InChI=1S/C14H28O2/c1-6-7-8-11(2)9-12(3)10-13(4)14(15)16-5/h11-13H,6-10H2,1-5H3 348.0;796.0;708.0;796.0;348.0;448.0;796.0;796.0;708.0;448.0 2 57.0696:[C]([C])[C][C];69.07:[C]([C])[C][C][C];83.0852:[C]([C])[C][C]([C])[C];87.0432:[C]([C])C(=O)O[C];89.0596:[C]([C])C(=O)O[C];97.1013:[C]([C])[C]([C])[C][C][C];103.0765:[C]([C])([C])C(=O)O[C];111.0802:[C]([C])([C])[C][C]([C])[C]=O;139.1106:[C]([C])[C][C]([C])[C][C]([C])[C]=O;169.1223:[C]([C])[C][C]([C])[C][C]([C])C(=O)O[C] 228.208930136 CNP0169550 C14H28O2 57.0696:[C4H9]+;69.07:[C5H10-H]+;83.0852:[C6H12-H]+;87.0432:[C4H7O2]+;89.0596:[C4H7O2+H]+H+;97.1013:[C7H14-H]+;103.0765:[C5H9O2+H]+H+;111.0802:[C7H11O]+;139.1106:[C9H15O]+;169.1223:[C10H18O2-H]+ UHFFFAOYSA UKJPOLUCWGYCQO 218.90093971241348 57.0696_163.2;69.07_319.7;83.0852_226.4;87.0432_699.3;89.0596_283.1;97.1013_499.5;103.0765_206.5;111.0802_163.2;139.1106_366.3;169.1223_136.5 10 48 1309 1309_CNP0169550 0.8612372179950045 0.7696993497501075 InChI=1S/C14H28O2/c1-4-5-6-7-8-9-10-11-12-13(2)14(15)16-3/h13H,4-12H2,1-3H3 348.0;796.0;708.0;796.0;348.0;448.0;796.0;796.0;708.0;448.0 2 57.0696:[C]([C])[C][C];69.07:[C]([C])[C][C][C];83.0852:[C]([C])[C][C][C][C];87.0432:[C]([C])C(=O)O[C];89.0596:[C]([C])C(=O)O[C];97.1013:[C]([C])[C][C][C][C][C];103.0765:[C]([C])([C])C(=O)O[C];111.0802:[C]([C])[C][C][C]([C])[C]=O;139.1106:[C]([C])[C][C][C][C][C]([C])[C]=O;169.1223:[C]([C])[C][C][C][C][C][C]C(=O)O[C] 228.208930136 CNP0245672 C14H28O2 57.0696:[C4H9]+;69.07:[C5H10-H]+;83.0852:[C6H12-H]+;87.0432:[C4H7O2]+;89.0596:[C4H7O2+H]+H+;97.1013:[C7H14-H]+;103.0765:[C5H9O2+H]+H+;111.0802:[C7H11O]+;139.1106:[C9H15O]+;169.1223:[C10H18O2-H]+ UHFFFAOYSA IMZMJDATCHRVSX 218.90093971241348 57.0696_163.2;69.07_319.7;83.0852_226.4;87.0432_699.3;89.0596_283.1;97.1013_499.5;103.0765_206.5;111.0802_163.2;139.1106_366.3;169.1223_136.5 10 48 1309 1309_CNP0245672 0.8612372179950045 0.768925750329598 InChI=1S/C14H28O2/c1-13(2)11-9-7-5-4-6-8-10-12-14(15)16-3/h13H,4-12H2,1-3H3 348.0;796.0;708.0;796.0;348.0;448.0;808.0;796.0;708.0;448.0 2 57.0696:[C]([C])([C])[C];69.07:[C]([C])[C][C][C];83.0852:[C]([C])[C][C][C][C];87.0432:[C]([C])C(=O)O[C];89.0596:[C]([C])C(=O)O[C];97.1013:[C]([C])[C][C][C][C][C];103.0765:[C]([C])[C]C(=O)O[C];111.0802:[C][C][C][C][C][C][C]=O;139.1106:[C]([C][C][C][C][C][C]=O)[C][C];169.1223:[C]([C][C][C][C][C]C(=O)[O])[C][C][C] 228.208930136 CNP0027527 C14H28O2 57.0696:[C4H9]+;69.07:[C5H10-H]+;83.0852:[C6H12-H]+;87.0432:[C4H7O2]+;89.0596:[C4H7O2+H]+H+;97.1013:[C7H14-H]+;103.0765:[C5H9O2+H]+H+;111.0802:[C7H11O]+;139.1106:[C9H15O]+;169.1223:[C10H18O2-H]+ UHFFFAOYSA GSRXTORWPQDOOY 218.6809296004581 57.0696_163.2;69.07_319.7;83.0852_226.4;87.0432_699.3;89.0596_283.1;97.1013_499.5;103.0765_206.5;111.0802_163.2;139.1106_366.3;169.1223_136.5 10 48 1309 1309_CNP0027527 0.8609566580175704 0.768925750329598 InChI=1S/C14H28O2/c1-3-4-5-6-7-8-9-10-11-12-13-14(15)16-2/h3-13H2,1-2H3 348.0;796.0;708.0;796.0;348.0;448.0;808.0;796.0;708.0;448.0 2 57.0696:[C]([C])[C][C];69.07:[C]([C])[C][C][C];83.0852:[C]([C])[C][C][C][C];87.0432:[C]([C])C(=O)O[C];89.0596:[C]([C])C(=O)O[C];97.1013:[C]([C])[C][C][C][C][C];103.0765:[C]([C])[C]C(=O)O[C];111.0802:[C]([C])[C][C][C][C][C]=O;139.1106:[C]([C])[C][C][C][C][C][C][C]=O;169.1223:[C]([C])[C][C][C][C][C][C][C]C(=O)[O] 228.208930136 CNP0210866 C14H28O2 57.0696:[C4H9]+;69.07:[C5H10-H]+;83.0852:[C6H12-H]+;87.0432:[C4H7O2]+;89.0596:[C4H7O2+H]+H+;97.1013:[C7H14-H]+;103.0765:[C5H9O2+H]+H+;111.0802:[C7H11O]+;139.1106:[C9H15O]+;169.1223:[C10H18O2-H]+ UHFFFAOYSA JNDDPBOKWCBQSM 218.6809296004581 57.0696_163.2;69.07_319.7;83.0852_226.4;87.0432_699.3;89.0596_283.1;97.1013_499.5;103.0765_206.5;111.0802_163.2;139.1106_366.3;169.1223_136.5 10 48 1309 1309_CNP0210866 0.8609566580175704 0.7573225602617661 InChI=1S/C14H28O2/c1-3-5-6-7-8-9-10-11-12-13-14(15)16-4-2/h3-13H2,1-2H3 348.0;796.0;808.0;796.0;348.0;448.0;796.0;796.0;808.0;448.0 2 57.0696:[C]([C])[C][C];69.07:[C]([C])[C][C][C];83.0852:[C]([C])[C][C][C][C];87.0432:[C]([C])OC([C])=O;89.0596:[C]([C])OC([C])=O;97.1013:[C]([C])[C][C][C][C][C];103.0765:[C]([C])OC([C][C])=O;111.0802:[C]([C])[C][C][C][C][C]=O;139.1106:[C]([C])[C][C][C][C][C][C][C]=O;169.1223:[C]([C])[C][C][C][C][C][C]C(=O)O[C] 228.208930136 CNP0263071 C14H28O2 57.0696:[C4H9]+;69.07:[C5H10-H]+;83.0852:[C6H12-H]+;87.0432:[C4H7O2]+;89.0596:[C4H7O2+H]+H+;97.1013:[C7H14-H]+;103.0765:[C5H9O2+H]+H+;111.0802:[C7H12O-H]+;139.1106:[C9H16O-H]+;169.1223:[C10H18O2-H]+ UHFFFAOYSA MMXKVMNBHPAILY 215.3810057921104 57.0696_163.2;69.07_319.7;83.0852_226.4;87.0432_699.3;89.0596_283.1;97.1013_499.5;103.0765_206.5;111.0802_163.2;139.1106_366.3;169.1223_136.5 10 48 1309 1309_CNP0263071 0.9638622504367717 0.754989469484028 InChI=1S/C14H28O2/c1-5-6-7-9-12(2)10-8-11-13(3)14(15)16-4/h12-13H,5-11H2,1-4H3 348.0;796.0;1291.0;796.0;348.0;448.0;796.0;796.0;708.0;448.0 2 57.0696:[C]([C])[C][C];69.07:[C]([C])[C][C][C];83.0852:[C]([C])[C][C][C][C];87.0432:[C]([C])C(=O)O[C];89.0596:[C]([C])C(=O)O[C];97.1013:[C]([C])[C][C][C]([C])[C];103.0765:[C]([C])([C])C(=O)O[C];111.0802:[C][C][C][C]([C])[C]O[C];139.1106:[C]([C][C][C]([C])[C]=O)[C]([C])[C];169.1223:[C]([C])[C][C][C][C][C]([C])C(=O)O[C] 228.208930136 CNP0328765 C14H28O2 57.0696:[C4H9]+;69.07:[C5H10-H]+;83.0852:[C6H12-H]+;87.0432:[C4H7O2]+;89.0596:[C4H7O2+H]+H+;97.1013:[C7H14-H]+;103.0765:[C5H9O2+H]+H+;111.0802:[C7H13O-2H]+;139.1106:[C9H15O]+;169.1223:[C10H18O2-H]+ UHFFFAOYSA ZFOFWJPEVDYXKK 214.71747948947407 57.0696_163.2;69.07_319.7;83.0852_226.4;87.0432_699.3;89.0596_283.1;97.1013_499.5;103.0765_206.5;111.0802_163.2;139.1106_366.3;169.1223_136.5 10 48 1309 1309_CNP0328765 0.8559024109022157 0.727024976858223 InChI=1S/C14H28O2/c1-5-9-12(2)10-7-6-8-11-13(3)14(15)16-4/h12-13H,5-11H2,1-4H3 696.0;796.0;708.0;796.0;348.0;448.0;796.0;796.0;1291.0;448.0 2 57.0696:[C]([C])[C][C];69.07:[C]([C])[C]([C])[C];83.0852:[C]([C])[C]([C])[C][C];87.0432:[C]([C])C(=O)O[C];89.0596:[C]([C])C(=O)O[C];97.1013:[C]([C])[C][C]([C])[C][C];103.0765:[C]([C])([C])C(=O)O[C];111.0802:[C][C][C][C][C]([C])[C]=O;139.1106:[C]([C][C][C][C]([C])[C]O[C])[C];169.1223:[C]([C][C][C][C]([C])C(=O)O[C])[C][C] 228.208930136 CNP0126145 C14H28O2 57.0696:[C4H8]+H+;69.07:[C5H10-H]+;83.0852:[C6H12-H]+;87.0432:[C4H7O2]+;89.0596:[C4H7O2+H]+H+;97.1013:[C7H14-H]+;103.0765:[C5H9O2+H]+H+;111.0802:[C7H11O]+;139.1106:[C9H17O-2H]+;169.1223:[C10H18O2-H]+ UHFFFAOYSA WNNNNJOPCSUOIZ 206.7644342954552 57.0696_163.2;69.07_319.7;83.0852_226.4;87.0432_699.3;89.0596_283.1;97.1013_499.5;103.0765_206.5;111.0802_163.2;139.1106_366.3;169.1223_136.5 10 48 1309 1309_CNP0126145 0.8457605762368177 0.7192352933927543 InChI=1S/C14H28O2/c1-3-5-7-9-13-10-11-14(16-13)15-12-8-6-4-2/h13-14H,3-12H2,1-2H3 348.0;1056.0;808.0;808.0;708.0;908.0;796.0;1256.0;808.0;1268.0;896.0 2 57.0696:[C]([C])[C][C];69.07:[C]([C])[C][C][C];83.0852:[C]([C])[C][C][C][C];87.0432:[C]1[C][C]O[C]1[O];89.0596:[C]1[C][C]O[C]1[O];95.0855:[C]([C])[C][C][C][C][C];97.1013:[C]([C])[C][C][C][C][C];103.0765:[C]1[C][C]O[C]1O[C];111.0802:[C]([C])[C][C]1[C][C][C]O1;139.1106:[C]([C])[C][C][C]O[C][C][C][C];169.1223:[C]([C])[C][C][C]1[C][C][C](O[C][C])O1 228.208930136 CNP0294670 C14H28O2 57.0696:[C4H9]+;69.07:[C5H9]+;83.0852:[C6H12-H]+;87.0432:[C4H6O2]+H+;89.0596:[C4H6O2+2H]+H+;95.0855:[C7H13-2H]+;97.1013:[C7H14-H]+;103.0765:[C5H8O2+2H]+H+;111.0802:[C7H12O-H]+;139.1106:[C9H17O-2H]+;169.1223:[C10H18O2-H]+ UHFFFAOYSA CWNQUIYIENOMJD 204.5490640587427 57.0696_163.2;69.07_319.7;83.0852_226.4;87.0432_699.3;89.0596_283.1;95.0855_532.8;97.1013_499.5;103.0765_206.5;111.0802_163.2;139.1106_366.3;169.1223_136.5 11 48 1309 1309_CNP0294670 0.6880963044121213 0.7191320197061805 InChI=1S/C14H28O2/c1-3-4-5-6-7-8-9-10-11-12-13-16-14(2)15/h3-13H2,1-2H3 348.0;796.0;1291.0;796.0;348.0;448.0;796.0;796.0;1291.0;448.0 2 57.0696:[C]([C])[C][C];69.07:[C]([C])[C][C][C];83.0852:[C]([C])[C][C][C][C];87.0432:[C]([C])OC([C])=O;89.0596:[C]([C])OC([C])=O;97.1013:[C]([C])[C][C][C][C][C];103.0765:[C]([C])[C]OC([C])=O;111.0802:[C]([C])[C][C][C]O[C][C];139.1106:[C]([C])[C][C][C][C][C]O[C][C];169.1223:[C]([C])[C][C][C][C][C][C][C]O[C]=O 228.208930136 CNP0114177 C14H28O2 57.0696:[C4H9]+;69.07:[C5H10-H]+;83.0852:[C6H12-H]+;87.0432:[C4H7O2]+;89.0596:[C4H7O2+H]+H+;97.1013:[C7H14-H]+;103.0765:[C5H9O2+H]+H+;111.0802:[C7H13O-2H]+;139.1106:[C9H17O-2H]+;169.1223:[C10H18O2-H]+ UHFFFAOYSA VZWGRQBCURJOMT 204.5196932309696 57.0696_163.2;69.07_319.7;83.0852_226.4;87.0432_699.3;89.0596_283.1;97.1013_499.5;103.0765_206.5;111.0802_163.2;139.1106_366.3;169.1223_136.5 10 48 1309 1309_CNP0114177 0.9759064247799873 0.7191320197061805 InChI=1S/C14H28O2/c1-4-5-6-7-8-9-10-11-12-13(2)16-14(3)15/h13H,4-12H2,1-3H3 348.0;796.0;1291.0;796.0;348.0;448.0;796.0;796.0;1291.0;448.0 2 57.0696:[C]([C])[C][C];69.07:[C]([C])[C][C][C];83.0852:[C]([C])[C][C][C][C];87.0432:[C]([C])OC([C])=O;89.0596:[C]([C])OC([C])=O;97.1013:[C]([C])[C][C][C][C][C];103.0765:[C]([C])([C])OC([C])=O;111.0802:[C]([C])[C][C]([C])O[C][C];139.1106:[C]([C])[C][C][C][C]([C])O[C][C];169.1223:[C]([C])[C][C][C][C][C][C]OC([C])=O 228.208930136 CNP0204455 C14H28O2 57.0696:[C4H9]+;69.07:[C5H10-H]+;83.0852:[C6H12-H]+;87.0432:[C4H7O2]+;89.0596:[C4H7O2+H]+H+;97.1013:[C7H14-H]+;103.0765:[C5H9O2+H]+H+;111.0802:[C7H13O-2H]+;139.1106:[C9H17O-2H]+;169.1223:[C10H18O2-H]+ UHFFFAOYSA XLJMENIXMPTZGN 204.5196932309696 57.0696_163.2;69.07_319.7;83.0852_226.4;87.0432_699.3;89.0596_283.1;97.1013_499.5;103.0765_206.5;111.0802_163.2;139.1106_366.3;169.1223_136.5 10 48 1309 1309_CNP0204455 0.9759064247799873 0.7191320197061805 InChI=1S/C14H28O2/c1-3-5-6-7-8-9-10-11-12-13-16-14(15)4-2/h3-13H2,1-2H3 348.0;796.0;1291.0;796.0;348.0;448.0;796.0;796.0;1291.0;448.0 2 57.0696:[C]([C])[C][C];69.07:[C]([C])[C][C][C];83.0852:[C]([C])[C][C][C][C];87.0432:[C]([C])C(=O)O[C];89.0596:[C]([C])C(=O)O[C];97.1013:[C]([C])[C][C][C][C][C];103.0765:[C]([C])C(=O)O[C][C];111.0802:[C]([C])[C]O[C][C][C][C];139.1106:[C]([C])[C]O[C][C][C][C][C][C];169.1223:[C]([C])[C][C][C][C][C][C]OC([C])=O 228.208930136 CNP0236979 C14H28O2 57.0696:[C4H9]+;69.07:[C5H10-H]+;83.0852:[C6H12-H]+;87.0432:[C4H7O2]+;89.0596:[C4H7O2+H]+H+;97.1013:[C7H14-H]+;103.0765:[C5H9O2+H]+H+;111.0802:[C7H13O-2H]+;139.1106:[C9H17O-2H]+;169.1223:[C10H18O2-H]+ UHFFFAOYSA YYOMLCJPYHLLRY 204.5196932309696 57.0696_163.2;69.07_319.7;83.0852_226.4;87.0432_699.3;89.0596_283.1;97.1013_499.5;103.0765_206.5;111.0802_163.2;139.1106_366.3;169.1223_136.5 10 48 1309 1309_CNP0236979 0.9928529208724715 0.7162997043148677 InChI=1S/C14H28O2/c1-3-5-6-7-8-9-10-11-13-16-14(15)12-4-2/h3-13H2,1-2H3 348.0;796.0;1291.0;796.0;360.0;460.0;796.0;796.0;1291.0;448.0 2 57.0696:[C]([C])[C][C];69.07:[C]([C])[C][C][C];83.0852:[C]([C])[C][C][C][C];87.0432:[C]([C])[C]C(=O)[O];89.0596:[C]([C])[C]C(=O)[O];97.1013:[C]([C])[C][C][C][C][C];103.0765:[C]([C])[C]C(=O)O[C];111.0802:[C]([C])[C][C]O[C][C][C];139.1106:[C]([C])[C][C]O[C][C][C][C][C];169.1223:[C]([C])[C][C][C][C][C][C][C]O[C]=O 228.208930136 CNP0186393 C14H28O2 57.0696:[C4H9]+;69.07:[C5H10-H]+;83.0852:[C6H12-H]+;87.0432:[C4H7O2]+;89.0596:[C4H7O2+H]+H+;97.1013:[C7H14-H]+;103.0765:[C5H9O2+H]+H+;111.0802:[C7H13O-2H]+;139.1106:[C9H17O-2H]+;169.1223:[C10H18O2-H]+ UHFFFAOYSA PUCQHFICPFUPKW 203.7141884570321 57.0696_163.2;69.07_319.7;83.0852_226.4;87.0432_699.3;89.0596_283.1;97.1013_499.5;103.0765_206.5;111.0802_163.2;139.1106_366.3;169.1223_136.5 10 48 1309 1309_CNP0186393 1.0 0.7157220761801382 InChI=1S/C14H28O2/c1-4-5-6-7-8-9-10-11-13(2)12-14(15)16-3/h13H,4-12H2,1-3H3 348.0;796.0;708.0;796.0;696.0;896.0;796.0;796.0;708.0;448.0 2 57.0696:[C]([C])[C][C];69.07:[C]([C])[C][C][C];83.0852:[C]([C])[C][C][C][C];87.0432:[C][C]C(=O)O[C];89.0596:[C][C]C(=O)O[C];97.1013:[C]([C])[C][C][C][C][C];103.0765:[C]([C])[C]C(=O)O[C];111.0802:[C]([C])[C][C]([C])[C][C]=O;139.1106:[C]([C])[C][C][C][C]([C])[C][C]=O;169.1223:[C]([C])[C][C][C][C][C][C]C(=O)O[C] 228.208930136 CNP0308441 C14H28O2 57.0696:[C4H9]+;69.07:[C5H10-H]+;83.0852:[C6H12-H]+;87.0432:[C4H6O2]+H+;89.0596:[C4H6O2+2H]+H+;97.1013:[C7H14-H]+;103.0765:[C5H9O2+H]+H+;111.0802:[C7H11O]+;139.1106:[C9H15O]+;169.1223:[C10H18O2-H]+ UHFFFAOYSA DQZFMUMNBXBWKT 203.54991218274697 57.0696_163.2;69.07_319.7;83.0852_226.4;87.0432_699.3;89.0596_283.1;97.1013_499.5;103.0765_206.5;111.0802_163.2;139.1106_366.3;169.1223_136.5 10 48 1309 1309_CNP0308441 0.8416613725984591 0.709935328344488 InChI=1S/C14H28O2/c1-3-5-7-9-13-11-12-15-14(16-13)10-8-6-4-2/h13-14H,3-12H2,1-2H3 348.0;1056.0;1256.0;808.0;696.0;896.0;796.0;1268.0;808.0;1256.0;896.0 2 57.0696:[C]([C])[C][C];69.07:[C]([C])[C][C][C];83.0852:[C]([C])[C][C][C][C];87.0432:[C]1[C][C]O[C]O1;89.0596:[C]1[C][C]O[C]O1;95.0855:[C]([C])[C][C][C][C][C];97.1013:[C]([C])[C][C][C][C][C];103.0765:[C]1[C][C]([C])O[C]O1;111.0802:[C]([C])[C][C][C]O[C][C];139.1106:[C]([C])[C][C][C][C]O[C][C][C];169.1223:[C]([C])[C][C][C]1[C][C]O[C]([C][C])O1 228.208930136 CNP0096224 C14H28O2 57.0696:[C4H9]+;69.07:[C5H9]+;83.0852:[C6H12-H]+;87.0432:[C4H6O2]+H+;89.0596:[C4H6O2+2H]+H+;95.0855:[C7H13-2H]+;97.1013:[C7H14-H]+;103.0765:[C5H8O2+2H]+H+;111.0802:[C7H13O-2H]+;139.1106:[C9H17O-2H]+;169.1223:[C10H18O2-H]+ UHFFFAOYSA JTGGXBHDIVDFHP 201.90417279175767 57.0696_163.2;69.07_319.7;83.0852_226.4;87.0432_699.3;89.0596_283.1;95.0855_532.8;97.1013_499.5;103.0765_206.5;111.0802_163.2;139.1106_366.3;169.1223_136.5 11 48 1309 1309_CNP0096224 0.6890257951329087 0.7063827373880173 InChI=1S/C14H28O2/c1-5-7-12(2)8-6-9-13(3)10-11-14(15)16-4/h12-13H,5-11H2,1-4H3 696.0;796.0;708.0;796.0;348.0;448.0;796.0;796.0;1291.0;896.0 2 57.0696:[C]([C])[C][C];69.07:[C]([C])[C]([C])[C];83.0852:[C]([C])[C]([C])[C][C];87.0432:[C]([C])C(=O)O[C];89.0596:[C]([C])C(=O)O[C];97.1013:[C]([C])[C]([C])[C][C][C];103.0765:[C]([C][C])C(=O)O[C];111.0802:[C]([C])[C]([C])[C][C][C]=O;139.1106:[C][C][C][C]([C])[C][C][C]O[C];169.1223:[C]([C][C][C]([C])[C][C]C(=O)O[C])[C] 228.208930136 CNP0433198 C14H28O2 57.0696:[C4H8]+H+;69.07:[C5H10-H]+;83.0852:[C6H12-H]+;87.0432:[C4H7O2]+;89.0596:[C4H7O2+H]+H+;97.1013:[C7H14-H]+;103.0765:[C5H8O2+2H]+H+;111.0802:[C7H11O]+;139.1106:[C9H17O-2H]+;169.1223:[C10H18O2-H]+ UHFFFAOYSA QLXCWEGEEQYBBE 200.89382310257352 57.0696_163.2;69.07_319.7;83.0852_226.4;87.0432_699.3;89.0596_283.1;97.1013_499.5;103.0765_206.5;111.0802_163.2;139.1106_366.3;169.1223_136.5 10 48 1309 1309_CNP0433198 0.838274290587666 0.703345286691797 InChI=1S/C14H28O2/c1-4-5-6-7-8-9-10-11-14(15)16-12-13(2)3/h13H,4-12H2,1-3H3 348.0;796.0;808.0;796.0;696.0;896.0;796.0;796.0;808.0;448.0 2 57.0696:[C]([C])[C][C];69.07:[C]([C])[C][C][C];83.0852:[C]([C])[C][C][C][C];87.0432:[C]([C])C(=O)O[C];89.0596:[C]([C])C(=O)O[C];97.1013:[C]([C])[C][C][C][C][C];103.0765:[C]([C])([C])[C]O[C]=O;111.0802:[C]([C])[C][C][C][C][C]=O;139.1106:[C]([C])[C][C][C][C][C][C][C]=O;169.1223:[C]([C])[C][C][C][C][C][C]C(=O)O[C] 228.208930136 CNP0076649 C14H28O2 57.0696:[C4H9]+;69.07:[C5H10-H]+;83.0852:[C6H12-H]+;87.0432:[C4H6O2]+H+;89.0596:[C4H6O2+2H]+H+;97.1013:[C7H14-H]+;103.0765:[C5H9O2+H]+H+;111.0802:[C7H12O-H]+;139.1106:[C9H16O-H]+;169.1223:[C10H18O2-H]+ UHFFFAOYSA AXTPGRJJIGEOOY 200.0299782624439 57.0696_163.2;69.07_319.7;83.0852_226.4;87.0432_699.3;89.0596_283.1;97.1013_499.5;103.0765_206.5;111.0802_163.2;139.1106_366.3;169.1223_136.5 10 48 1309 1309_CNP0076649 0.9594941000016344 0.703345286691797 InChI=1S/C14H28O2/c1-12(2)9-7-5-6-8-10-14(15)16-11-13(3)4/h12-13H,5-11H2,1-4H3 348.0;796.0;808.0;796.0;696.0;896.0;796.0;796.0;808.0;448.0 2 57.0696:[C]([C])([C])[C];69.07:[C]([C])[C][C][C];83.0852:[C][C][C][C][C][C];87.0432:[C]([C])C(=O)O[C];89.0596:[C]([C])C(=O)O[C];97.1013:[C]([C][C][C][C][C])[C];103.0765:[C]([C])([C])[C]O[C]=O;111.0802:[C]([C][C][C])[C][C][C]=O;139.1106:[C]([C][C][C][C][C])[C][C][C]=O;169.1223:[C]([C][C][C][C][C])[C][C]C(=O)O[C] 228.208930136 CNP0134339 C14H28O2 57.0696:[C4H9]+;69.07:[C5H10-H]+;83.0852:[C6H12-H]+;87.0432:[C4H6O2]+H+;89.0596:[C4H6O2+2H]+H+;97.1013:[C7H14-H]+;103.0765:[C5H9O2+H]+H+;111.0802:[C7H12O-H]+;139.1106:[C9H16O-H]+;169.1223:[C10H18O2-H]+ UHFFFAOYSA DTJLMFONYDSQIM 200.0299782624439 57.0696_163.2;69.07_319.7;83.0852_226.4;87.0432_699.3;89.0596_283.1;97.1013_499.5;103.0765_206.5;111.0802_163.2;139.1106_366.3;169.1223_136.5 10 48 1309 1309_CNP0134339 0.9594941000016344 0.703345286691797 InChI=1S/C14H28O2/c1-3-5-7-8-9-10-11-12-14(15)16-13-6-4-2/h3-13H2,1-2H3 348.0;796.0;808.0;796.0;696.0;896.0;796.0;796.0;808.0;448.0 2 57.0696:[C]([C])[C][C];69.07:[C]([C])[C][C][C];83.0852:[C]([C])[C][C][C][C];87.0432:[C]([C])[C]O[C]=O;89.0596:[C]([C])[C]O[C]=O;97.1013:[C]([C])[C][C][C][C][C];103.0765:[C]([C])[C][C]O[C]=O;111.0802:[C]([C])[C][C][C][C][C]=O;139.1106:[C]([C])[C][C][C][C][C][C][C]=O;169.1223:[C]([C])[C][C][C][C][C][C]C(=O)O[C] 228.208930136 CNP0288450 C14H28O2 57.0696:[C4H9]+;69.07:[C5H10-H]+;83.0852:[C6H12-H]+;87.0432:[C4H6O2]+H+;89.0596:[C4H6O2+2H]+H+;97.1013:[C7H14-H]+;103.0765:[C5H9O2+H]+H+;111.0802:[C7H12O-H]+;139.1106:[C9H16O-H]+;169.1223:[C10H18O2-H]+ UHFFFAOYSA ZRNCNTSXSYXHOW 200.0299782624439 57.0696_163.2;69.07_319.7;83.0852_226.4;87.0432_699.3;89.0596_283.1;97.1013_499.5;103.0765_206.5;111.0802_163.2;139.1106_366.3;169.1223_136.5 10 48 1309 1309_CNP0288450 0.9751431494276496 0.703345286691797 InChI=1S/C14H28O2/c1-4-6-7-8-9-10-11-12-14(15)16-13(3)5-2/h13H,4-12H2,1-3H3 348.0;796.0;808.0;796.0;696.0;896.0;796.0;796.0;808.0;448.0 2 57.0696:[C]([C])[C][C];69.07:[C]([C])[C][C][C];83.0852:[C]([C])[C][C][C][C];87.0432:[C]([C])([C])O[C]=O;89.0596:[C]([C])([C])O[C]=O;97.1013:[C]([C])[C][C][C][C][C];103.0765:[C]([C])[C]([C])O[C]=O;111.0802:[C]([C])[C][C][C][C][C]=O;139.1106:[C]([C])[C][C][C][C][C][C][C]=O;169.1223:[C]([C])[C][C][C][C]C(=O)O[C]([C])[C] 228.208930136 CNP0297370 C14H28O2 57.0696:[C4H9]+;69.07:[C5H10-H]+;83.0852:[C6H12-H]+;87.0432:[C4H6O2]+H+;89.0596:[C4H6O2+2H]+H+;97.1013:[C7H14-H]+;103.0765:[C5H9O2+H]+H+;111.0802:[C7H12O-H]+;139.1106:[C9H16O-H]+;169.1223:[C10H18O2-H]+ UHFFFAOYSA JZLKBEXSDCSXQH 200.0299782624439 57.0696_163.2;69.07_319.7;83.0852_226.4;87.0432_699.3;89.0596_283.1;97.1013_499.5;103.0765_206.5;111.0802_163.2;139.1106_366.3;169.1223_136.5 10 48 1309 1309_CNP0297370 0.9594941000016344 0.6996658707800927 InChI=1S/C14H28O2/c1-3-5-7-9-11-13-16-14(15)12-10-8-6-4-2/h3-13H2,1-2H3 348.0;796.0;1303.0;808.0;696.0;896.0;796.0;1303.0;1103.0;1291.0;896.0 2 57.0696:[C]([C])[C][C];69.07:[C]([C])[C][C][C];83.0852:[C]([C])[C][C][C][C];87.0432:[C]([C])[C]O[C]=O;89.0596:[C]([C])[C]O[C]=O;95.0855:[C]([C])[C][C][C][C][C];97.1013:[C]([C])[C][C][C][C][C];103.0765:[C]([C])[C][C]O[C]=O;111.0802:[C]([C])[C][C][C][C][C][O];139.1106:[C]([C])[C][C][C][C][C]O[C][C];169.1223:[C]([C])[C][C][C][C]OC([C][C][C])=O 228.208930136 CNP0003070 C14H28O2 57.0696:[C4H9]+;69.07:[C5H10-H]+;83.0852:[C6H12-H]+;87.0432:[C4H6O2]+H+;89.0596:[C4H6O2+2H]+H+;95.0855:[C7H13-2H]+;97.1013:[C7H13]+;103.0765:[C5H8O2+2H]+H+;111.0802:[C7H13O-2H]+;139.1106:[C9H17O-2H]+;169.1223:[C10H18O2-H]+ UHFFFAOYSA QOIIBPAJVWFEPE 198.98355981227064 57.0696_163.2;69.07_319.7;83.0852_226.4;87.0432_699.3;89.0596_283.1;95.0855_532.8;97.1013_499.5;103.0765_206.5;111.0802_163.2;139.1106_366.3;169.1223_136.5 11 48 1309 1309_CNP0003070 0.9749199910275704 0.6651547461362112 InChI=1S/C14H28O2/c1-5-12(3)10-8-7-9-11-13(4)16-14(15)6-2/h12-13H,5-11H2,1-4H3 348.0;796.0;1291.0;796.0;696.0;896.0;796.0;796.0;1291.0;448.0 2 57.0696:[C]([C])[C][C];69.07:[C]([C])[C]([C])[C];83.0852:[C]([C])[C][C]([C])[C];87.0432:[C]([C])OC([C])=O;89.0596:[C]([C])OC([C])=O;97.1013:[C]([C][C])[C][C]([C])[C];103.0765:[C]([C])C(=O)O[C][C];111.0802:[C]([C])[C]O[C]([C])[C][C];139.1106:[C]([C])[C]O[C]([C])[C][C][C][C];169.1223:[C]([C][C][C][C]([C])O[C]=O)[C][C][C] 228.208930136 CNP0241889 C14H28O2 57.0696:[C4H9]+;69.07:[C5H10-H]+;83.0852:[C6H12-H]+;87.0432:[C4H6O2]+H+;89.0596:[C4H6O2+2H]+H+;97.1013:[C7H14-H]+;103.0765:[C5H9O2+H]+H+;111.0802:[C7H13O-2H]+;139.1106:[C9H17O-2H]+;169.1223:[C10H18O2-H]+ UHFFFAOYSA DHRLLFVOVDPRNS 189.1686657013031 57.0696_163.2;69.07_319.7;83.0852_226.4;87.0432_699.3;89.0596_283.1;97.1013_499.5;103.0765_206.5;111.0802_163.2;139.1106_366.3;169.1223_136.5 10 48 1309 1309_CNP0241889 0.9732770754759261 0.664238081900903 InChI=1S/C14H28O2/c1-4-5-6-7-8-9-10-11-16-14(15)12-13(2)3/h13H,4-12H2,1-3H3 348.0;796.0;1291.0;796.0;696.0;896.0;796.0;796.0;1291.0;460.0 2 57.0696:[C]([C])[C][C];69.07:[C]([C])[C][C][C];83.0852:[C]([C])[C][C][C][C];87.0432:[C]([C])[C]O[C]=O;89.0596:[C]([C])[C]O[C]=O;97.1013:[C]([C])[C][C][C][C][C];103.0765:[C]([C])([C])[C]C(=O)[O];111.0802:[C]([C])O[C][C][C]([C])[C];139.1106:[C]([C])[C][C]O[C][C][C]([C])[C];169.1223:[C]([C])[C][C][C][C][C][C]OC([C])=O 228.208930136 CNP0002721 C14H28O2 57.0696:[C4H9]+;69.07:[C5H10-H]+;83.0852:[C6H12-H]+;87.0432:[C4H6O2]+H+;89.0596:[C4H6O2+2H]+H+;97.1013:[C7H14-H]+;103.0765:[C5H9O2+H]+H+;111.0802:[C7H13O-2H]+;139.1106:[C9H17O-2H]+;169.1223:[C10H18O2-H]+ UHFFFAOYSA JHKZVDVMXZGMOX 188.90796824511472 57.0696_163.2;69.07_319.7;83.0852_226.4;87.0432_699.3;89.0596_283.1;97.1013_499.5;103.0765_206.5;111.0802_163.2;139.1106_366.3;169.1223_136.5 10 48 1309 1309_CNP0002721 0.9811189005286091 0.664238081900903 InChI=1S/C14H28O2/c1-4-6-7-8-9-10-11-12-16-14(15)13(3)5-2/h13H,4-12H2,1-3H3 348.0;796.0;1291.0;796.0;696.0;896.0;796.0;796.0;1291.0;460.0 2 57.0696:[C]([C])[C][C];69.07:[C]([C])[C][C][C];83.0852:[C]([C])[C][C][C][C];87.0432:[C]([C])[C]O[C]=O;89.0596:[C]([C])[C]O[C]=O;97.1013:[C]([C])[C][C][C][C][C];103.0765:[C]([C])[C]([C])C(=O)[O];111.0802:[C]([C])[C]([C])[C]O[C][C];139.1106:[C]([C])[C]([C])[C]O[C][C][C][C];169.1223:[C]([C])[C][C][C][C]OC([C]([C])[C])=O 228.208930136 CNP0326716 C14H28O2 57.0696:[C4H9]+;69.07:[C5H10-H]+;83.0852:[C6H12-H]+;87.0432:[C4H6O2]+H+;89.0596:[C4H6O2+2H]+H+;97.1013:[C7H14-H]+;103.0765:[C5H9O2+H]+H+;111.0802:[C7H13O-2H]+;139.1106:[C9H17O-2H]+;169.1223:[C10H18O2-H]+ UHFFFAOYSA GPHARSQCLGLBRV 188.90796824511472 57.0696_163.2;69.07_319.7;83.0852_226.4;87.0432_699.3;89.0596_283.1;97.1013_499.5;103.0765_206.5;111.0802_163.2;139.1106_366.3;169.1223_136.5 10 48 1309 1309_CNP0326716 0.9811189005286091 0.6609676996899628 InChI=1S/C14H28O2/c1-2-3-4-5-6-7-8-9-10-11-14(16)12-13-15/h15H,2-13H2,1H3 348.0;796.0;696.0;796.0;348.0;448.0;796.0;696.0;448.0 2 57.0696:[C]([C])[C][C];69.07:[C]([C])[C][C][C];83.0852:[C]([C])[C][C][C][C];87.0432:[C]([C]C([C])=O)[O];89.0596:[C]([C]C([C])=O)[O];97.1013:[C]([C])[C][C][C][C][C];103.0765:[C]([C])C([C][C][O])=O;111.0802:[C]([C])[C][C][C]C([C])=O;139.1106:[C]([C])[C][C][C][C][C]C([C])=O 228.208930136 CNP0280181 C14H28O2 57.0696:[C4H9]+;69.07:[C5H10-H]+;83.0852:[C6H12-H]+;87.0432:[C4H7O2]+;89.0596:[C4H7O2+H]+H+;97.1013:[C7H14-H]+;103.0765:[C5H9O2+H]+H+;111.0802:[C7H11O]+;139.1106:[C9H15O]+ UHFFFAOYSA UBCVTAPCCQRPJS 187.97787815289104 57.0696_163.2;69.07_319.7;83.0852_226.4;87.0432_699.3;89.0596_283.1;97.1013_499.5;103.0765_206.5;111.0802_163.2;139.1106_366.3 9 48 1309 1309_CNP0280181 0.6810272884931764 0.6593094087283087 InChI=1S/C14H28O2/c1-4-13(2)11-9-7-5-6-8-10-12-14(15)16-3/h13H,4-12H2,1-3H3 348.0;796.0;708.0;796.0;348.0;448.0;796.0;708.0;448.0 2 57.0696:[C]([C])[C][C];69.07:[C]([C])[C]([C])[C];83.0852:[C]([C])[C][C]([C])[C];87.0432:[C]([C])C(=O)O[C];89.0596:[C]([C])C(=O)O[C];97.1013:[C]([C])[C][C][C]([C])[C];103.0765:[C]([C])[C]C(=O)O[C];111.0802:[C]([C][C])[C][C][C][C]=O;139.1106:[C]([C][C][C][C])[C][C][C][C]=O 228.208930136 CNP0309732 C14H28O2 57.0696:[C4H9]+;69.07:[C5H10-H]+;83.0852:[C6H12-H]+;87.0432:[C4H7O2]+;89.0596:[C4H7O2+H]+H+;97.1013:[C7H14-H]+;103.0765:[C5H9O2+H]+H+;111.0802:[C7H11O]+;139.1106:[C9H15O]+ UHFFFAOYSA TXYNTTGOJGLDCB 187.5062635543591 57.0696_163.2;69.07_319.7;83.0852_226.4;87.0432_699.3;89.0596_283.1;97.1013_499.5;103.0765_206.5;111.0802_163.2;139.1106_366.3 9 48 1309 1309_CNP0309732 0.8212022870721739 0.6556220170629655 InChI=1S/C14H28O2/c1-4-5-6-7-8-9-10-14(15)16-12-11-13(2)3/h13H,4-12H2,1-3H3 348.0;796.0;808.0;796.0;696.0;896.0;796.0;796.0;1291.0;896.0 2 57.0696:[C]([C])[C][C];69.07:[C]([C])[C][C][C];83.0852:[C]([C])[C][C][C][C];87.0432:[C]([C])C(=O)O[C];89.0596:[C]([C])C(=O)O[C];97.1013:[C]([C])[C][C][C][C][C];103.0765:[C]([C])[C]C(=O)O[C];111.0802:[C]([C])[C][C][C][C][C]=O;139.1106:[C]([C])[C][C]O[C][C][C]([C])[C];169.1223:[C]([C])[C][C][C][C][C]C(=O)O[C][C] 228.208930136 CNP0284530 C14H28O2 57.0696:[C4H9]+;69.07:[C5H10-H]+;83.0852:[C6H12-H]+;87.0432:[C4H6O2]+H+;89.0596:[C4H6O2+2H]+H+;97.1013:[C7H14-H]+;103.0765:[C5H8O2+2H]+H+;111.0802:[C7H12O-H]+;139.1106:[C9H17O-2H]+;169.1223:[C10H18O2-H]+ UHFFFAOYSA SHGMLOSSRPFLKG 186.4575768159678 57.0696_163.2;69.07_319.7;83.0852_226.4;87.0432_699.3;89.0596_283.1;97.1013_499.5;103.0765_206.5;111.0802_163.2;139.1106_366.3;169.1223_136.5 10 48 1309 1309_CNP0284530 0.9578354329335841 0.6445995284622291 InChI=1S/C14H28O2/c1-6-11(2)10-12(3)8-7-9-13(4)14(15)16-5/h11-13H,6-10H2,1-5H3 348.0;796.0;1291.0;796.0;348.0;448.0;796.0;708.0;448.0 2 57.0696:[C]([C])[C][C];69.07:[C]([C])[C]([C])[C];83.0852:[C]([C])([C])[C][C][C];87.0432:[C]([C])C(=O)O[C];89.0596:[C]([C])C(=O)O[C];97.1013:[C]([C])([C])[C][C]([C])[C];103.0765:[C]([C])([C])C(=O)O[C];111.0802:[C][C][C][C]([C])[C]O[C];139.1106:[C]([C][C][C]([C])[C]=O)[C]([C])[C] 228.208930136 CNP0126724 C14H28O2 57.0696:[C4H9]+;69.07:[C5H10-H]+;83.0852:[C6H12-H]+;87.0432:[C4H7O2]+;89.0596:[C4H7O2+H]+H+;97.1013:[C7H14-H]+;103.0765:[C5H9O2+H]+H+;111.0802:[C7H13O-2H]+;139.1106:[C9H15O]+ UHFFFAOYSA HRSKFPUCYCOQAG 183.3228033314197 57.0696_163.2;69.07_319.7;83.0852_226.4;87.0432_699.3;89.0596_283.1;97.1013_499.5;103.0765_206.5;111.0802_163.2;139.1106_366.3 9 48 1309 1309_CNP0126724 0.815867479979385 0.6439133667126095 InChI=1S/C14H28O2/c1-3-5-7-8-9-11-13-16-14(15)12-10-6-4-2/h3-13H2,1-2H3 348.0;796.0;1291.0;796.0;696.0;896.0;796.0;808.0;1291.0;896.0 2 57.0696:[C]([C])[C][C];69.07:[C]([C])[C][C][C];83.0852:[C]([C])[C][C][C][C];87.0432:[C]([C])[C]O[C]=O;89.0596:[C]([C])[C]O[C]=O;97.1013:[C]([C])[C][C][C][C][C];103.0765:[C]([C])[C]C(=O)O[C];111.0802:[C]([C])[C][C][C][C]O[C];139.1106:[C]([C])[C][C][C][C]O[C][C][C];169.1223:[C]([C])[C][C][C][C][C]OC([C][C])=O 228.208930136 CNP0294728 C14H28O2 57.0696:[C4H9]+;69.07:[C5H10-H]+;83.0852:[C6H12-H]+;87.0432:[C4H6O2]+H+;89.0596:[C4H6O2+2H]+H+;97.1013:[C7H14-H]+;103.0765:[C5H8O2+2H]+H+;111.0802:[C7H13O-2H]+;139.1106:[C9H17O-2H]+;169.1223:[C10H18O2-H]+ UHFFFAOYSA CMNMHJVRZHGAAK 183.1276603163772 57.0696_163.2;69.07_319.7;83.0852_226.4;87.0432_699.3;89.0596_283.1;97.1013_499.5;103.0765_206.5;111.0802_163.2;139.1106_366.3;169.1223_136.5 10 48 1309 1309_CNP0294728 0.9756049692779102 0.6114363949296272 InChI=1S/C14H28O2/c1-3-5-7-9-10-12-14(15)16-13-11-8-6-4-2/h3-13H2,1-2H3 348.0;796.0;1303.0;808.0;796.0;696.0;896.0;796.0;1291.0;896.0 2 57.0696:[C]([C])[C][C];69.07:[C]([C])[C][C][C];83.0852:[C]([C])[C][C][C][C];87.0432:[C]([C])[C]O[C]=O;89.0596:[C]([C])[C]O[C]=O;103.0765:[C]([C])[C][C]O[C]=O;109.1018:[C]([C])[C][C][C][C][C][C];111.0802:[C]([C])[C][C][C][C][C]=O;139.1106:[C]([C])[C][C][C][C]O[C][C][C];169.1223:[C]([C])[C][C][C][C]C(=O)O[C][C][C] 228.208930136 CNP0359123 C14H28O2 57.0696:[C4H9]+;69.07:[C5H10-H]+;83.0852:[C6H12-H]+;87.0432:[C4H6O2]+H+;89.0596:[C4H6O2+2H]+H+;103.0765:[C5H8O2+2H]+H+;109.1018:[C8H15-2H]+;111.0802:[C7H12O-H]+;139.1106:[C9H17O-2H]+;169.1223:[C10H18O2-H]+ UHFFFAOYSA PBGWNXWNCSSXCO 173.89127516857053 57.0696_163.2;69.07_319.7;83.0852_226.4;87.0432_699.3;89.0596_283.1;103.0765_206.5;109.1018_149.9;111.0802_163.2;139.1106_366.3;169.1223_136.5 10 48 1309 1309_CNP0359123 0.9622756057702854 1.0 InChI=1S/C13H22O3/c1-2-3-4-5-6-7-10-8-11(14)13(16)12(15)9-10/h4-7,10-16H,2-3,8-9H2,1H3 796.0;696.0;1244.0;1044.0;348.0;1044.0;1156.0;696.0;796.0;696.0;1244.0;1056.0;796.0;708.0;1156.0;696.0 2 79.0519:[C]([C])[C]=[C][C]=[C];81.0696:[C]([C])[C]=[C][C]=[C];91.0542:[C]([C])[C]=[C][C]=[C][C];93.0705:[C]([C])[C]=[C][C]=[C][C];95.0867:[C]([C])[C][C]=[C][C]=[C];97.0651:[C](=[C])[C]([C])[C][C][O];99.0432:[C]([C])[C]([C]([C])[O])[O];105.0443:[C]([C])([C]([C][O])[O])[O];107.0861:[C]([C])[C][C]=[C][C]=[C][C];109.1017:[C]([C])[C][C]=[C][C]=[C][C];119.0844:[C]([C])[C]=[C][C]=[C][C]([C])[C];133.1021:[C]([C])[C][C]=[C][C]=[C][C][C][C];135.1181:[C]([C])[C][C]=[C][C]=[C][C]([C])[C];139.0742:[C](=[C])[C]1[C][C][C]([C]([C]1)[O])[O];149.1321:[C]([C])[C][C]=[C][C]=[C][C]([C])[C][C];153.1271:[C]([C])[C][C]=[C][C]=[C][C][C][C][O] 226.156894564 CNP0381056 C13H22O3 79.0519:[C6H8-H]+;81.0696:[C6H8]+H+;91.0542:[C7H9-2H]+;93.0705:[C7H9]+;95.0867:[C7H11]+;97.0651:[C6H9O]+;99.0432:[C5H8O2-H]+;105.0443:[C4H8O3]+H+;107.0861:[C8H12-H]+;109.1017:[C8H12]+H+;119.0844:[C9H13-2H]+;133.1021:[C10H13]+;135.1181:[C10H16-H]+;139.0742:[C8H11O2]+;149.1321:[C11H15+H]+H+;153.1271:[C10H16O]+H+ UHFFFAOYSA ZKLGONMUSTXSKO 369.0285957473226 79.0519_181.6;81.0696_178.6;91.0542_605.5;93.0705_302.7;95.0867_284.6;97.0651_227.0;99.0432_151.4;105.0443_263.4;107.0861_302.7;109.1017_151.4;119.0844_145.3;133.1021_218.0;135.1181_393.5;139.0742_130.2;149.1321_393.5;153.1271_575.2 16 28 802 802_CNP0381056 1.0 0.9672567745818572 InChI=1S/C13H22O3/c1-9(5-6-12(14)16-4)11-7-8-13(3,15)10(11)2/h10-11,15H,1,5-8H2,2-4H3 1244.0;1044.0;908.0;708.0;796.0;708.0;1244.0;1044.0;908.0;908.0;708.0;796.0;708.0;348.0 2 79.0519:C(=[C])([C])[C][C][C];81.0696:C(=[C])([C])[C][C][C];93.0705:[C]1[C][C][C]([C])[C]1[C];95.0867:[C]1[C][C][C]([C])[C]1[C];97.0651:[C]1[C][C][C]C1([C])[O];99.0432:[C]([C][C]=[C])C(=O)[O];107.0861:[C][C][C](C(=[C])[C])[C][C];109.1017:[C][C][C](C(=[C])[C])[C][C];119.0844:[C]1[C][C]([C]=[C])[C]([C])[C]1[C];133.1021:[C]1[C][C](C(=[C])[C])[C]([C])[C]1[C];135.1181:[C]1[C][C](C(=[C])[C])[C]([C])[C]1[C];139.0742:[C]([C]C(=[C])[C][C])C(=O)O[C];149.1321:[C][C]C(=[C])[C]1[C][C][C]([C])[C]1[C];153.1271:[C]1[C][C](C(=[C])[C])[C]([C])C1([C])[O] 226.156894564 CNP0336014 C13H22O3 79.0519:[C6H9-2H]+;81.0696:[C6H9]+;93.0705:[C7H11-2H]+;95.0867:[C7H11]+;97.0651:[C6H10O-H]+;99.0432:[C5H6O2]+H+;107.0861:[C8H13-2H]+;109.1017:[C8H13]+;119.0844:[C9H13-2H]+;133.1021:[C10H15-2H]+;135.1181:[C10H15]+;139.0742:[C8H12O2-H]+;149.1321:[C11H17]+;153.1271:[C10H17O]+ UHFFFAOYSA PLTWWOSCVCHERF 356.9454092510274 79.0519_181.6;81.0696_178.6;93.0705_302.7;95.0867_284.6;97.0651_227.0;99.0432_151.4;107.0861_302.7;109.1017_151.4;119.0844_145.3;133.1021_218.0;135.1181_393.5;139.0742_130.2;149.1321_393.5;153.1271_575.2 14 28 802 802_CNP0336014 0.9891541107858135 0.895942997057637 InChI=1S/C13H22O3/c1-3-4-5-6-11-10(7-8-12(11)14)9-13(15)16-2/h4-5,10-12,14H,3,6-9H2,1-2H3 908.0;796.0;708.0;708.0;1156.0;708.0;1044.0;348.0;796.0;796.0;1156.0;1044.0 2 81.0696:[C]([C])[C]=[C][C][C];93.0705:[C]([C])[C]=[C][C][C][C];95.0867:[C]([C])[C]=[C][C][C][C];97.0651:[C]1[C][C][C]([C])[C]1[O];99.0432:[C]([C])[C]C(=O)O[C];107.0861:[C]([C])[C]=[C][C][C][C][C];109.1017:[C]([C])[C]=[C][C][C][C][C];133.1021:[C]([C])[C]=[C][C][C]1[C][C][C][C]1;135.1181:[C]([C])[C]=[C][C][C]1[C][C][C][C]1;139.0742:[C]1[C][C]([C][C]=O)[C]([C])[C]1[O];149.1321:[C]([C])[C]=[C][C][C]1[C]([C][C][C]1)[C];153.1271:[C]([C])[C]=[C][C][C]1[C][C][C][C]1[O] 226.156894564 CNP0241005 C13H22O3 81.0696:[C6H10-H]+;93.0705:[C7H10-H]+;95.0867:[C7H11]+;97.0651:[C6H10O-H]+;99.0432:[C5H8O2-H]+;107.0861:[C8H12-H]+;109.1017:[C8H13]+;133.1021:[C10H15-2H]+;135.1181:[C10H15]+;139.0742:[C8H11O2]+;149.1321:[C11H17]+;153.1271:[C10H17O]+ UHFFFAOYSA OOYCGMQJIWHWHA 330.6285860738274 81.0696_178.6;93.0705_302.7;95.0867_284.6;97.0651_227.0;99.0432_151.4;107.0861_302.7;109.1017_151.4;133.1021_218.0;135.1181_393.5;139.0742_130.2;149.1321_393.5;153.1271_575.2 12 28 802 802_CNP0241005 0.9642543010603737 0.8769883508199131 InChI=1S/C13H22O3/c1-8(14)5-6-10-9(2)12(16)11(15)7-13(10,3)4/h5-6,8,11-12,14-16H,7H2,1-4H3 1244.0;1044.0;1156.0;1056.0;1044.0;1144.0;1044.0;1044.0;1144.0;1244.0;1156.0;1056.0;796.0;1056.0;696.0 2 79.0519:[C]([C])=[C][C]([C])[C];81.0696:[C]([C])=[C][C]([C])[C];91.0542:[C](=[C][C][C])[C]=[C][C];93.0705:[C](=[C][C][C])[C]=[C][C];95.0867:[C]([C])=[C]C([C])([C])[C];97.0651:[C](=[C][C][O])[C]=[C][C];99.0432:C([C])(=[C])[C]([C][O])[O];107.0861:[C](=[C])C(=[C][C])[C]([C])[C];109.1017:[C](=[C])C(=[C][C])[C]([C])[C];119.0844:[C](=[C])C(=[C][C])C([C])([C])[C];133.1021:[C](=[C][C][C])C(=[C][C])[C]([C])[C];135.1181:[C](=[C][C][C])C(=[C][C])[C]([C])[C];139.0742:[C](=[C][C]([C])[O])[C]=C([C])[C][O];149.1321:[C](=[C][C][C])C(=[C][C])C([C])([C])[C];153.1271:[C](=[C][C]([C])[O])C(=[C][C])[C]([C])[C] 226.156894564 CNP0115197 C13H22O3 79.0519:[C6H9-2H]+;81.0696:[C6H9]+;91.0542:[C7H8-H]+;93.0705:[C7H8]+H+;95.0867:[C7H11]+;97.0651:[C6H7O+H]+H+;99.0432:[C5H7O2]+;107.0861:[C8H11]+;109.1017:[C8H11+H]+H+;119.0844:[C9H13-2H]+;133.1021:[C10H14-H]+;135.1181:[C10H14]+H+;139.0742:[C8H12O2-H]+;149.1321:[C11H16]+H+;153.1271:[C10H16O]+H+ UHFFFAOYSA HODWUFMHAGVDJY 323.6337795898329 79.0519_181.6;81.0696_178.6;91.0542_605.5;93.0705_302.7;95.0867_284.6;97.0651_227.0;99.0432_151.4;107.0861_302.7;109.1017_151.4;119.0844_145.3;133.1021_218.0;135.1181_393.5;139.0742_130.2;149.1321_393.5;153.1271_575.2 15 28 802 802_CNP0115197 0.9330457004059299 0.8627818745830066 InChI=1S/C13H22O3/c1-9-7-10(14)8-12(2,3)11(9)5-6-13(4,15)16/h5-7,10-11,14-16H,8H2,1-4H3 1044.0;1044.0;1244.0;1044.0;1044.0;796.0;1156.0;1044.0;908.0;1072.0;972.0;796.0;808.0;612.0 2 79.0519:[C]=[C][C]C([C])=[C];81.0696:[C]=[C][C][C]([C])[C];93.0705:C([C])(=[C])[C][C]([C])[C];95.0867:C([C])(=[C])[C][C]([C])[C];97.0651:C([C])(=[C][C]([C])[O])[C];99.0432:[C](=[C][C])C([C])([O])[O];107.0861:[C]([C])=[C][C][C][C]([C])[C];109.1017:C([C])(=[C])[C]C([C])([C])[C];119.0844:C1([C])=[C][C][C]C([C])([C])[C]1;133.1021:C1([C])=[C][C][C]C([C])([C])[C]1[C];135.1181:C1([C])=[C][C][C]C([C])([C])[C]1[C];139.0742:[C](=[C][C]C([C])=[C])C([C])([O])[O];149.1321:[C]=[C][C]1C([C])=[C][C][C]C1([C])[C];153.1271:C1([C])=[C][C]([C]C([C])([C])[C]1[C])[O] 226.156894564 CNP0284407 C13H22O3 79.0519:[C6H7]+;81.0696:[C6H9]+;93.0705:[C7H11-2H]+;95.0867:[C7H11]+;97.0651:[C6H9O]+;99.0432:[C5H8O2-H]+;107.0861:[C8H12-H]+;109.1017:[C8H13]+;119.0844:[C9H13-2H]+;133.1021:[C10H14-H]+;135.1181:[C10H14]+H+;139.0742:[C8H12O2-H]+;149.1321:[C11H15+H]+H+;153.1271:[C10H16O]+H+ UHFFFAOYSA PKTPPUCVSIVUJC 318.39118361360954 79.0519_181.6;81.0696_178.6;93.0705_302.7;95.0867_284.6;97.0651_227.0;99.0432_151.4;107.0861_302.7;109.1017_151.4;119.0844_145.3;133.1021_218.0;135.1181_393.5;139.0742_130.2;149.1321_393.5;153.1271_575.2 14 28 802 802_CNP0284407 0.9166379534940114 0.8454519269731796 InChI=1S/C13H22O3/c1-9-7-13(15,16)8-12(3,4)11(9)6-5-10(2)14/h5-7,10-11,14-16H,8H2,1-4H3 1044.0;1044.0;1520.0;1244.0;1044.0;1308.0;796.0;1056.0;1044.0;1244.0;1244.0;1044.0;796.0;1056.0;960.0 2 79.0519:[C](=[C])[C]C([C])=[C];81.0696:[C](=[C])[C][C]([C])[C];91.0542:[C](=[C][C][C])[C][C][C];93.0705:[C](=[C])[C]C([C])([C])[C];95.0867:[C](=[C])[C]C([C])([C])[C];97.0651:[C](=[C][C]([C])[O])[C][C];99.0432:[C]([C])=[C]C([C])([O])[O];107.0861:[C](=[C][C][C])[C]C([C])=[C];109.1017:C([C])(=[C])[C]C([C])([C])[C];119.0844:[C](=[C])[C](C([C])=[C])[C]([C])[C];133.1021:[C](=[C])[C](C([C])=[C])C([C])([C])[C];135.1181:[C](=[C])[C](C([C])=[C])C([C])([C])[C];139.0742:[C]1=[C]C([C]C([C])([C])[C]1)([O])[O];149.1321:[C](=[C][C][C])[C](C([C])=[C])[C]([C])[C];153.1271:[C](=[C][C]([C])[O])[C]([C][C])[C]([C])[C] 226.156894564 CNP0211400 C13H22O3 79.0519:[C6H7]+;81.0696:[C6H9]+;91.0542:[C7H9-2H]+;93.0705:[C7H11-2H]+;95.0867:[C7H11]+;97.0651:[C6H8O]+H+;99.0432:[C5H8O2-H]+;107.0861:[C8H10]+H+;109.1017:[C8H13]+;119.0844:[C9H13-2H]+;133.1021:[C10H15-2H]+;135.1181:[C10H15]+;139.0742:[C8H12O2-H]+;149.1321:[C11H16]+H+;153.1271:[C10H17O]+ UHFFFAOYSA XEEADALXYJFRNI 311.9959373827804 79.0519_181.6;81.0696_178.6;91.0542_605.5;93.0705_302.7;95.0867_284.6;97.0651_227.0;99.0432_151.4;107.0861_302.7;109.1017_151.4;119.0844_145.3;133.1021_218.0;135.1181_393.5;139.0742_130.2;149.1321_393.5;153.1271_575.2 15 28 802 802_CNP0211400 0.9056295162829333 0.8155351523610432 InChI=1S/C13H22O3/c1-9-6-11(16)7-13(2,3)12(9)5-4-10(15)8-14/h6,10,12,14-15H,4-5,7-8H2,1-3H3 1244.0;1044.0;1244.0;1044.0;960.0;1244.0;1044.0;1291.0;1291.0;1091.0;1044.0;1091.0;448.0 2 79.0519:[C]([C])[C]C([C])=[C];81.0696:[C]([C])[C]C([C])=[C];93.0705:C([C])(=[C])[C][C]([C])[C];95.0867:C([C])(=[C])[C][C]([C])[C];97.0651:C([C])([C][C]([C])[C])=O;107.0861:C([C])(=[C])[C]([C])[C]([C])[C];109.1017:C([C])(=[C])[C]([C])[C]([C])[C];119.0844:C1([C])=[C][C][C]C([C])([C])[C]1;133.1021:C1([C])=[C][C][C]C([C])([C])[C]1[C];135.1181:C1([C])=[C][C][C]C([C])([C])[C]1[C];139.0742:[C]([C][C][O])[C]C([C])=[C][C]=O;149.1321:[C]([C])[C]1C([C])=[C][C][C]C1([C])[C];153.1271:C1([C])=[C]C([C]C([C])([C])[C]1[C])=O 226.156894564 CNP0168123 C13H22O3 79.0519:[C6H9-2H]+;81.0696:[C6H9]+;93.0705:[C7H11-2H]+;95.0867:[C7H11]+;97.0651:[C6H9O]+;107.0861:[C8H13-2H]+;109.1017:[C8H13]+;119.0844:[C9H13-2H]+;133.1021:[C10H15-2H]+;135.1181:[C10H15]+;139.0742:[C8H11O2]+;149.1321:[C11H17]+;153.1271:[C10H15O+H]+H+ UHFFFAOYSA RZMRKQQJGBTKOK 300.9557920583746 79.0519_181.6;81.0696_178.6;93.0705_302.7;95.0867_284.6;97.0651_227.0;107.0861_302.7;109.1017_151.4;119.0844_145.3;133.1021_218.0;135.1181_393.5;139.0742_130.2;149.1321_393.5;153.1271_575.2 13 28 802 802_CNP0168123 0.9110430501545945 0.8008630102992784 InChI=1S/C13H22O3/c1-9-7-10(14)8-11(2,3)13(9)6-5-12(4,15)16-13/h7,10,14-15H,5-6,8H2,1-4H3 1520.0;1320.0;1504.0;1404.0;1668.0;796.0;1156.0;1056.0;1168.0;1168.0;1068.0;796.0;1068.0;708.0 2 79.0519:[C]([C])[C][C]([C])[C];81.0696:[C]([C])[C][C]([C])[C];93.0705:C([C])(=[C])[C][C]([C])[C];95.0867:C([C])(=[C])[C][C]([C])[C];97.0651:[C]([C])[C]([C]([C])[C])[O];99.0432:[C]1[C]C([C])([O])O[C]1;107.0861:[C]([C])=[C][C][C][C]([C])[C];109.1017:[C]([C])=[C][C][C][C]([C])[C];119.0844:C1([C])=[C][C][C]C([C])([C])[C]1;133.1021:C1([C])=[C][C][C]C([C])([C])[C]1[C];135.1181:C1([C])=[C][C][C]C([C])([C])[C]1[C];139.0742:[C]1[C]C([C])([O])O[C]1C([C])=[C];149.1321:[C]([C])[C]1C([C])=[C][C][C]C1([C])[C];153.1271:C1([C])=[C][C]([C]C([C])([C])[C]1[C])[O] 226.156894564 CNP0002804 C13H22O3 79.0519:[C6H9-2H]+;81.0696:[C6H9]+;93.0705:[C7H10-H]+;95.0867:[C7H10]+H+;97.0651:[C6H9O]+;99.0432:[C5H8O2-H]+;107.0861:[C8H12-H]+;109.1017:[C8H12]+H+;119.0844:[C9H12-H]+;133.1021:[C10H14-H]+;135.1181:[C10H14]+H+;139.0742:[C8H12O2-H]+;149.1321:[C11H16]+H+;153.1271:[C10H16O]+H+ UHFFFAOYSA SJZGKFZUNCXEEW 295.5413520767163 79.0519_181.6;81.0696_178.6;93.0705_302.7;95.0867_284.6;97.0651_227.0;99.0432_151.4;107.0861_302.7;109.1017_151.4;119.0844_145.3;133.1021_218.0;135.1181_393.5;139.0742_130.2;149.1321_393.5;153.1271_575.2 14 28 802 802_CNP0002804 0.889129861604444 0.7582935775305446 InChI=1S/C13H22O3/c1-10-9-13(15)16-12(10)8-6-4-3-5-7-11(2)14/h4,6,10-12,14H,3,5,7-9H2,1-2H3 1256.0;796.0;1256.0;348.0;908.0;708.0;1168.0;796.0;1056.0;348.0;908.0;708.0 2 79.0519:[C](=[C])[C][C][C][C];81.0696:[C]([C][C][C])=[C][C];93.0705:[C]([C][C][C][C][C])=[C];95.0867:[C]([C][C][C][C][C])=[C];97.0651:[C]([C][C][C][C][O])=[C];99.0432:[C]1([C])[C]C(=O)O[C]1;107.0861:[C]([C][C][C][C][C])=[C][C];109.1017:[C]([C][C][C][C][C])=[C][C];135.1181:[C]([C][C][C])=[C][C][C][C]([C])[C];139.0742:[C](=[C])[C][C]1[C]([C])[C]C(=O)O1;149.1321:[C]([C][C][C][C][C])=[C][C][C][C][C];153.1271:[C]([C][C][C][C]([C])[O])=[C][C][C][C] 226.156894564 CNP0418625 C13H22O3 79.0519:[C6H9-2H]+;81.0696:[C6H10-H]+;93.0705:[C7H11-2H]+;95.0867:[C7H11]+;97.0651:[C6H10O-H]+;99.0432:[C5H7O2]+;107.0861:[C8H13-2H]+;109.1017:[C8H13]+;135.1181:[C10H17-2H]+;139.0742:[C8H11O2]+;149.1321:[C11H18-H]+;153.1271:[C10H17O]+ UHFFFAOYSA SZYCBJGUAAOPDY 279.8320140803104 79.0519_181.6;81.0696_178.6;93.0705_302.7;95.0867_284.6;97.0651_227.0;99.0432_151.4;107.0861_302.7;109.1017_151.4;135.1181_393.5;139.0742_130.2;149.1321_393.5;153.1271_575.2 12 28 802 802_CNP0418625 0.8930233805046456 0.749676936002147 InChI=1S/C13H22O3/c1-16-13(15)11-9-7-5-3-2-4-6-8-10-12-14/h8,10,12H,2-7,9,11H2,1H3 1291.0;796.0;1291.0;1291.0;796.0;1291.0;348.0;348.0;808.0;1291.0;796.0 2 79.0519:[C]([C])[C][C]=[C][C];81.0696:[C][C][C][C][C]=[C];93.0705:[C][C][C][C][C]=[C][C];95.0867:[C]([C][C][C][C]=[C])[C];97.0651:[C]([C])[C][C]=[C][C]=O;99.0432:[C]([C])[C][C]C(=O)[O];107.0861:[C]([C][C][C][C]=[C][C])[C];109.1017:[C]([C][C][C][C]=[C])[C][C];135.1181:[C]([C][C][C][C]=[C][C])[C][C][C];149.1321:[C]([C][C][C][C]=[C][C])[C][C][C][C];153.1271:[C]([C][C][C][C]=[C][C]=O)[C][C][C] 226.156894564 CNP0327747 C13H22O3 79.0519:[C6H9-2H]+;81.0696:[C6H10-H]+;93.0705:[C7H11-2H]+;95.0867:[C7H12-H]+;97.0651:[C6H9O]+;99.0432:[C5H8O2-H]+;107.0861:[C8H13-2H]+;109.1017:[C8H14-H]+;135.1181:[C10H17-2H]+;149.1321:[C11H19-2H]+;153.1271:[C10H17O]+ UHFFFAOYSA DULVWNSMHRFHLL 276.6522269570278 79.0519_181.6;81.0696_178.6;93.0705_302.7;95.0867_284.6;97.0651_227.0;99.0432_151.4;107.0861_302.7;109.1017_151.4;135.1181_393.5;149.1321_393.5;153.1271_575.2 11 28 802 802_CNP0327747 0.8808539289438526 0.7087602138470017 InChI=1S/C13H22O3/c1-10(11(2)14)6-4-3-5-7-12-8-9-13(15)16-12/h8-12,14H,3-7H2,1-2H3 1256.0;908.0;1256.0;348.0;1256.0;908.0;1532.0;1056.0;1056.0;448.0;1256.0;908.0 2 79.0519:[C]([C])[C][C][C]=[C];81.0696:[C]([C])[C]([C])[C][C];93.0705:[C][C][C][C][C][C]=[C];95.0867:[C]([C])[C][C]([C])[C][C];97.0651:[C]([C])[C][C]([C]=[C])[O];99.0432:[C]1=[C][C]([C])OC1=O;107.0861:[C]([C][C][C][C][C]=[C])[C];109.1017:[C]([C][C])[C][C]([C])[C][C];135.1181:[C]([C][C][C][C][C]=[C])[C][C][C];139.0742:[C][C][C][C][C]1[C]=[C]C(=O)O1;149.1321:[C]([C][C][C][C][C])[C][C]([C])[C][C];153.1271:[C]([C][C][C][C]([C]=[C])[O])[C][C][C] 226.156894564 CNP0341296 C13H22O3 79.0519:[C6H9-2H]+;81.0696:[C6H11-2H]+;93.0705:[C7H11-2H]+;95.0867:[C7H13-2H]+;97.0651:[C6H9O]+;99.0432:[C5H5O2+H]+H+;107.0861:[C8H13-2H]+;109.1017:[C8H15-2H]+;135.1181:[C10H17-2H]+;139.0742:[C8H11O2]+;149.1321:[C11H19-2H]+;153.1271:[C10H17O]+ UHFFFAOYSA AEPMKZIOUKHDOO 261.55278643753115 79.0519_181.6;81.0696_178.6;93.0705_302.7;95.0867_284.6;97.0651_227.0;99.0432_151.4;107.0861_302.7;109.1017_151.4;135.1181_393.5;139.0742_130.2;149.1321_393.5;153.1271_575.2 12 28 802 802_CNP0341296 0.8810429667783994 0.7060488659974569 InChI=1S/C13H22O3/c1-9(8-11(3)12(4)14)6-5-7-10(2)13(15)16/h5-6,9-11H,7-8H2,1-4H3,(H,15,16) 796.0;896.0;796.0;896.0;696.0;348.0;796.0;696.0;896.0;696.0 2 81.0696:[C](=[C][C])[C]([C])[C];93.0705:[C](=[C][C][C][C])[C][C];95.0867:[C](=[C][C][C][C])[C][C];97.0651:[C][C][C]([C])C([C])=O;99.0432:[C]=[C][C][C]C(=O)[O];107.0861:[C](=[C][C][C][C])[C]([C])[C];109.1017:[C](=[C][C][C][C])[C]([C])[C];135.1181:[C](=[C][C][C][C])[C]([C])[C][C][C];139.0742:[C](=[C][C][C]([C])C(=O)[O])[C][C];153.1271:[C](=[C][C])[C]([C])[C][C]([C])C([C])=O 226.156894564 CNP0340287 C13H22O3 81.0696:[C6H10-H]+;93.0705:[C7H11-2H]+;95.0867:[C7H11]+;97.0651:[C6H10O-H]+;99.0432:[C5H6O2]+H+;107.0861:[C8H13-2H]+;109.1017:[C8H13]+;135.1181:[C10H17-2H]+;139.0742:[C8H12O2-H]+;153.1271:[C10H17O]+ UHFFFAOYSA PRYKRPSKOZIRLZ 260.55222154803107 81.0696_178.6;93.0705_302.7;95.0867_284.6;97.0651_227.0;99.0432_151.4;107.0861_302.7;109.1017_151.4;135.1181_393.5;139.0742_130.2;153.1271_575.2 10 28 802 802_CNP0340287 0.8257386065136175 0.6915380243100329 InChI=1S/C13H22O3/c1-5-13(3)11(16-13)8-6-10(2)7-9-12(14)15-4/h7,11H,5-6,8-9H2,1-4H3 1256.0;796.0;1268.0;1056.0;1256.0;1056.0;1268.0;348.0;796.0;696.0 2 79.0519:[C]([C]C([C])=[C])[C];81.0696:[C][C]C([C])=[C][C];93.0705:[C]([C]C([C])=[C][C])[C];95.0867:[C]([C]C([C])=[C][C])[C];97.0651:[C]([C])[C]1C([C])([C])O1;99.0432:[C]([C]=[C])C(=O)O[C];135.1181:[C]([C])[C]([C])[C][C][C]C([C])=[C];139.0742:[C]([C][C]=[C][C]C(=O)O[C])[C];149.1321:[C]([C])[C]([C])[C][C][C]C([C])=[C][C];153.1271:[C]([C])C1([C])[C]([C][C]C([C])=[C])O1 226.156894564 CNP0150308 C13H22O3 79.0519:[C6H9-2H]+;81.0696:[C6H10-H]+;93.0705:[C7H11-2H]+;95.0867:[C7H11]+;97.0651:[C6H10O-H]+;99.0432:[C5H6O2]+H+;135.1181:[C10H17-2H]+;139.0742:[C8H11O2]+;149.1321:[C11H19-2H]+;153.1271:[C10H17O]+ UHFFFAOYSA JSORAKUVTJZTFV 255.1973060170093 79.0519_181.6;81.0696_178.6;93.0705_302.7;95.0867_284.6;97.0651_227.0;99.0432_151.4;135.1181_393.5;139.0742_130.2;149.1321_393.5;153.1271_575.2 10 28 802 802_CNP0150308 0.8549861058061686 0.6842737599052013 InChI=1S/C13H22O3/c1-8-7-11(15)12(16)13(3,4)10(8)6-5-9(2)14/h7,9-10,12,14,16H,5-6H2,1-4H3 1244.0;1044.0;1420.0;696.0;1244.0;1044.0;1056.0;1044.0;1144.0;696.0;1156.0;1044.0 2 79.0519:[C]([C])[C]C([C])=[C];81.0696:[C]([C])[C]C([C])=[C];93.0705:C([C])(=[C])[C][C]([C])[C];95.0867:C([C])(=[C])[C][C]([C])[C];97.0651:C([C])(=[C][C]=O)[C][C];99.0432:[C]([C])=[C]C([C][O])=O;107.0861:[C]([C][C][C])[C]C([C])=[C];109.1017:C([C])(=[C])[C]([C])[C]([C])[C];135.1181:[C]([C][C][C])[C]([C][C])[C]([C])[C];139.0742:[C]1=[C]C([C](C([C])([C])[C]1)[O])=O;149.1321:[C]([C][C][C])[C](C([C])=[C])[C]([C])[C];153.1271:[C]([C][C]([C])[O])[C]([C]=[C])[C]([C])[C] 226.156894564 CNP0202333 C13H22O3 79.0519:[C6H9-2H]+;81.0696:[C6H9]+;93.0705:[C7H11-2H]+;95.0867:[C7H11]+;97.0651:[C6H7O+H]+H+;99.0432:[C5H6O2]+H+;107.0861:[C8H12-H]+;109.1017:[C8H13]+;135.1181:[C10H16-H]+;139.0742:[C8H10O2]+H+;149.1321:[C11H17]+;153.1271:[C10H17O]+ UHFFFAOYSA ZWAAAEHDCOEGQK 252.51658472455705 79.0519_181.6;81.0696_178.6;93.0705_302.7;95.0867_284.6;97.0651_227.0;99.0432_151.4;107.0861_302.7;109.1017_151.4;135.1181_393.5;139.0742_130.2;149.1321_393.5;153.1271_575.2 12 28 802 802_CNP0202333 0.8466627060049368 0.6687698504699346 InChI=1S/C13H22O3/c1-3-4-6-11(14)7-5-8-12-10(2)9-13(15)16-12/h5,7,10-12,14H,3-4,6,8-9H2,1-2H3 1256.0;1056.0;348.0;908.0;708.0;1168.0;796.0;1056.0;348.0;908.0;708.0 2 79.0519:[C]=[C][C][C][C][C];81.0696:[C]=[C][C][C][C][C];93.0705:[C]([C])[C][C][C][C]=[C];95.0867:[C]([C])[C][C][C][C]=[C];97.0651:[C]([C])[C][C]([C]=[C])[O];99.0432:[C]1([C])[C]C(=O)O[C]1;107.0861:[C]([C])[C][C][C][C]=[C][C];109.1017:[C]([C])[C][C][C][C]=[C][C];139.0742:[C]=[C][C][C]1[C]([C])[C]C(=O)O1;149.1321:[C]([C])[C][C][C][C]=[C][C][C][C][C];153.1271:[C]([C])[C][C]([C]=[C][C][C][C][C])[O] 226.156894564 CNP0189649 C13H22O3 79.0519:[C6H9-2H]+;81.0696:[C6H9]+;93.0705:[C7H11-2H]+;95.0867:[C7H11]+;97.0651:[C6H10O-H]+;99.0432:[C5H7O2]+;107.0861:[C8H13-2H]+;109.1017:[C8H13]+;139.0742:[C8H11O2]+;149.1321:[C11H18-H]+;153.1271:[C10H17O]+ UHFFFAOYSA YDPPBENWUYMGNZ 246.7951987970669 79.0519_181.6;81.0696_178.6;93.0705_302.7;95.0867_284.6;97.0651_227.0;99.0432_151.4;107.0861_302.7;109.1017_151.4;139.0742_130.2;149.1321_393.5;153.1271_575.2 11 28 802 802_CNP0189649 0.8371023673740731 0.6687698504699346 InChI=1S/C13H22O3/c1-3-6-11(14)7-4-5-8-12-10(2)9-13(15)16-12/h4-5,10-12,14H,3,6-9H2,1-2H3 1256.0;1056.0;348.0;908.0;708.0;1168.0;796.0;1056.0;348.0;908.0;708.0 2 79.0519:[C](=[C])[C][C][C][C];81.0696:[C](=[C])[C][C][C][C];93.0705:[C]([C])[C][C][C][C]=[C];95.0867:[C]([C])[C][C][C][C]=[C];97.0651:[C]=[C][C][C]([C][C])[O];99.0432:[C]1([C])[C]C(=O)O[C]1;107.0861:[C]([C])[C][C][C][C]=[C][C];109.1017:[C]([C])[C][C][C][C]=[C][C];139.0742:[C](=[C])[C][C]1[C]([C])[C]C(=O)O1;149.1321:[C]([C])[C][C][C][C]=[C][C][C][C][C];153.1271:[C](=[C][C][C]([C][C])[O])[C][C][C][C] 226.156894564 CNP0356913 C13H22O3 79.0519:[C6H9-2H]+;81.0696:[C6H9]+;93.0705:[C7H11-2H]+;95.0867:[C7H11]+;97.0651:[C6H10O-H]+;99.0432:[C5H7O2]+;107.0861:[C8H13-2H]+;109.1017:[C8H13]+;139.0742:[C8H11O2]+;149.1321:[C11H18-H]+;153.1271:[C10H17O]+ UHFFFAOYSA RIJOBLHGDPBGDU 246.7951987970669 79.0519_181.6;81.0696_178.6;93.0705_302.7;95.0867_284.6;97.0651_227.0;99.0432_151.4;107.0861_302.7;109.1017_151.4;139.0742_130.2;149.1321_393.5;153.1271_575.2 11 28 802 802_CNP0356913 0.8353159940312608 0.6660914852598138 InChI=1S/C13H22O3/c1-8-7-11(15)12(16)13(3,4)10(8)6-5-9(2)14/h5-6,8,10-12,15-16H,7H2,1-4H3 1244.0;1044.0;1539.0;1044.0;1539.0;1244.0;1539.0;696.0;1144.0;1244.0;1244.0;1044.0 2 79.0519:[C](=[C])[C][C]([C])[C];81.0696:[C](=[C])[C][C]([C])[C];93.0705:[C](=[C][C][C])[C][C][C];95.0867:[C]([C])([C])[C][C]([C])[C];97.0651:[C](=[C]C([C])=O)[C][C];99.0432:[C]([C])([C]([C][C])[O])[O];107.0861:[C](=[C])[C]([C][C])[C]([C])[C];109.1017:[C](=[C])[C]([C][C])[C]([C])[C];135.1181:[C](=[C][C][C])[C]([C][C])[C]([C])[C];139.0742:[C](=[C]C([C])=O)[C][C][C][C][O];149.1321:[C](=[C][C][C])[C]([C]([C])[C])[C]([C])[C];153.1271:[C](=[C]C([C])=O)[C]([C][C])[C]([C])[C] 226.156894564 CNP0142828 C13H22O3 79.0519:[C6H9-2H]+;81.0696:[C6H9]+;93.0705:[C7H10-H]+;95.0867:[C7H13-2H]+;97.0651:[C6H7O+H]+H+;99.0432:[C5H9O2-2H]+;107.0861:[C8H13-2H]+;109.1017:[C8H13]+;135.1181:[C10H16-H]+;139.0742:[C8H11O2]+;149.1321:[C11H18-H]+;153.1271:[C10H16O]+H+ UHFFFAOYSA ATKLFQNRZDAYDU 245.80680544467756 79.0519_181.6;81.0696_178.6;93.0705_302.7;95.0867_284.6;97.0651_227.0;99.0432_151.4;107.0861_302.7;109.1017_151.4;135.1181_393.5;139.0742_130.2;149.1321_393.5;153.1271_575.2 12 28 802 802_CNP0142828 0.8018240360239666 0.655703368072583 InChI=1S/C13H22O3/c1-9-6-11(16)7-13(2,3)12(9)5-4-10(15)8-14/h9,12,14H,4-8H2,1-3H3 1244.0;1291.0;1044.0;1244.0;1291.0;348.0;796.0;796.0;1244.0 2 81.0696:[C]([C])C([C])([C])[C];95.0867:[C]([C])[C]([C])[C]([C])[C];97.0651:C([C])([C][C]([C])[C])=O;99.0432:[C]([C]C([C][O])=O)[C];109.1017:[C]([C])[C]([C])C([C])([C])[C];135.1181:[C]1([C])[C][C][C]C([C])([C])[C]1[C];139.0742:[C]([C][C]=O)[C][C]([C])[C][C]=O;149.1321:[C]([C])[C]1[C]([C])[C][C][C]C1([C])[C];153.1271:[C]1([C])[C]C([C]C([C])([C])[C]1[C])=O 226.156894564 CNP0416104 C13H22O3 81.0696:[C6H11-2H]+;95.0867:[C7H13-2H]+;97.0651:[C6H10O-H]+;99.0432:[C5H8O2-H]+;109.1017:[C8H15-2H]+;135.1181:[C10H17-2H]+;139.0742:[C8H11O2]+;149.1321:[C11H19-2H]+;153.1271:[C10H17O]+ UHFFFAOYSA ICNXSEHALJKFAA 241.97329314661516 81.0696_178.6;95.0867_284.6;97.0651_227.0;99.0432_151.4;109.1017_151.4;135.1181_393.5;139.0742_130.2;149.1321_393.5;153.1271_575.2 9 28 802 802_CNP0416104 0.7729578821413278 0.6553836486076472 InChI=1S/C13H22O3/c1-5-8(2)6-7-11-9(3)12(14)10(4)13(15)16-11/h6-12,14H,5H2,1-4H3 1256.0;1268.0;1056.0;1068.0;796.0;1256.0;808.0;808.0;1056.0;1056.0;1256.0;1056.0 2 79.0519:[C](=[C][C]([C])[C])[C];81.0696:[C](=[C][C]([C])[C])[C];93.0705:[C](=[C][C][C])[C][C][C];95.0867:[C]([C])[C]([C])[C]=[C][C];97.0651:[C](=[C][C]([C])[C])[C][O];99.0432:[C]([C])([C]([C])[O])[C]=O;107.0861:[C](=[C][C]([C])[C])[C][C][C];109.1017:[C](=[C][C]([C])[C])[C][C][C];133.1021:[C]([C])[C]([C])[C]=[C][C][C]([C])[C];135.1181:[C]([C])[C]([C])[C]=[C][C][C]([C])[C];139.0742:[C]([C])[C]([C])[C]=[C][C]O[C]=O;153.1271:[C]([C])[C]([C])[C]=[C][C][C]([C])[C][O] 226.156894564 CNP0410304 C13H22O3 79.0519:[C6H9-2H]+;81.0696:[C6H9]+;93.0705:[C7H11-2H]+;95.0867:[C7H12-H]+;97.0651:[C6H9O]+;99.0432:[C5H7O2]+;107.0861:[C8H13-2H]+;109.1017:[C8H13]+;133.1021:[C10H15-2H]+;135.1181:[C10H15]+;139.0742:[C8H12O2-H]+;153.1271:[C10H18O-H]+ UHFFFAOYSA ILDJSXPOMKNCOL 241.8553075214368 79.0519_181.6;81.0696_178.6;93.0705_302.7;95.0867_284.6;97.0651_227.0;99.0432_151.4;107.0861_302.7;109.1017_151.4;133.1021_218.0;135.1181_393.5;139.0742_130.2;153.1271_575.2 12 28 802 802_CNP0410304 0.8375967377226173 0.6494253076641694 InChI=1S/C13H22O3/c1-9-6-7-13(5,12(9,3)4)11(15)8-16-10(2)14/h9H,6-8H2,1-5H3 1244.0;1291.0;1256.0;1303.0;1244.0;348.0;1044.0;1056.0;796.0 2 81.0696:[C][C][C][C]([C])[C];95.0867:[C]([C])[C]([C])[C]([C])[C];97.0651:[C]([C])([C])[C]([C])[C]=O;99.0432:C([C][O])([C]([C])[C])=O;109.1017:[C]1[C][C]C([C])([C])[C]1[C];135.1181:[C]1[C][C]([C])C([C])([C])C1([C])[C];139.0742:C([C][O])(C([C])([C])[C]([C])[C])=O;149.1321:[C]1[C][C]([C])C([C])([C])C1([C])[C][C];153.1271:[C]1[C][C]([C])C([C])([C])C1([C])[C]=O 226.156894564 CNP0266555 C13H22O3 81.0696:[C6H11-2H]+;95.0867:[C7H13-2H]+;97.0651:[C6H9O]+;99.0432:[C5H7O2]+;109.1017:[C8H14-H]+;135.1181:[C10H17-2H]+;139.0742:[C8H13O2-2H]+;149.1321:[C11H19-2H]+;153.1271:[C10H17O]+ UHFFFAOYSA ULLVLIKQBNKVSQ 239.6565093300814 81.0696_178.6;95.0867_284.6;97.0651_227.0;99.0432_151.4;109.1017_151.4;135.1181_393.5;139.0742_130.2;149.1321_393.5;153.1271_575.2 9 28 802 802_CNP0266555 0.7932256332137666 0.6438138319444038 InChI=1S/C13H22O3/c1-3-4-5-6-11-10(7-8-12(11)14)9-13(15)16-2/h10-11H,3-9H2,1-2H3 1291.0;808.0;1291.0;1244.0;348.0;696.0;796.0;1244.0 2 95.0867:[C]([C])[C][C][C][C][C];97.0651:[C]1[C][C][C]([C])C1=O;99.0432:[C]([C])[C]C(=O)O[C];109.1017:[C]([C])[C][C][C][C][C][C];135.1181:[C]([C])[C][C][C][C]1[C][C][C][C]1;139.0742:[C]1[C][C]([C][C]=O)[C]([C])C1=O;149.1321:[C]([C])[C][C][C][C]1[C]([C][C][C]1)[C];153.1271:[C]([C])[C][C][C][C]1[C][C][C]C1=O 226.156894564 CNP0239046 C13H22O3 95.0867:[C7H13-2H]+;97.0651:[C6H8O]+H+;99.0432:[C5H8O2-H]+;109.1017:[C8H15-2H]+;135.1181:[C10H17-2H]+;139.0742:[C8H9O2+H]+H+;149.1321:[C11H19-2H]+;153.1271:[C10H17O]+ UHFFFAOYSA KVWWIYGFBYDJQC 237.5857143251461 95.0867_284.6;97.0651_227.0;99.0432_151.4;109.1017_151.4;135.1181_393.5;139.0742_130.2;149.1321_393.5;153.1271_575.2 8 28 802 802_CNP0239046 0.7766786793216235 0.6243891464270976 InChI=1S/C13H22O3/c1-8(2)11-6-5-9(3)12(13(11)15)7-16-10(4)14/h8-9,11-12H,5-7H2,1-4H3 1256.0;1291.0;808.0;1244.0;1303.0;348.0;796.0;1044.0 2 81.0696:[C][C][C]([C])[C][C];95.0867:[C]([C][C][C])[C][C][C];97.0651:[C]([C])([C])[C]([C])[C]=O;99.0432:C([C])(=O)O[C][C][C];135.1181:[C]1[C][C]([C])[C][C][C]1[C]([C])[C];139.0742:[C]1[C][C]([C])[C]([C][O])C([C]1)=O;149.1321:[C]1[C][C]([C])[C]([C])[C][C]1[C]([C])[C];153.1271:[C]1[C][C]([C])[C]C([C]1[C]([C])[C])=O 226.156894564 CNP0386769 C13H22O3 81.0696:[C6H11-2H]+;95.0867:[C7H13-2H]+;97.0651:[C6H10O-H]+;99.0432:[C5H7O2]+;135.1181:[C10H17-2H]+;139.0742:[C8H12O2-H]+;149.1321:[C11H19-2H]+;153.1271:[C10H17O]+ UHFFFAOYSA QEDHJKYYYBPRDH 230.41744990586125 81.0696_178.6;95.0867_284.6;97.0651_227.0;99.0432_151.4;135.1181_393.5;139.0742_130.2;149.1321_393.5;153.1271_575.2 8 28 802 802_CNP0386769 0.7798601108556144 0.6224957349749087 InChI=1S/C13H22O3/c1-3-13(2,15)10-6-4-5-7-11-8-9-12(14)16-11/h8-9,11,15H,3-7,10H2,1-2H3 1256.0;908.0;348.0;1256.0;908.0;1532.0;1056.0;1056.0;448.0;1256.0;908.0 2 79.0519:[C]([C])[C][C][C]=[C];81.0696:[C]([C])[C]([C])[C][C];93.0705:[C]([C][C])[C][C][C]=[C];95.0867:[C]([C])[C]([C])[C][C][C];97.0651:[C]([C])[C][C]([C]=[C])[O];99.0432:[C]1=[C][C]([C])OC1=O;107.0861:[C]([C][C][C])[C][C][C]=[C];109.1017:[C]([C])[C]([C])[C][C][C][C];139.0742:[C]([C][C])[C][C]1[C]=[C]C(=O)O1;149.1321:[C]([C])[C]([C])[C][C][C][C][C][C][C];153.1271:[C]([C][C][C][C]([C])[O])[C][C][C]=[C] 226.156894564 CNP0274976 C13H22O3 79.0519:[C6H9-2H]+;81.0696:[C6H11-2H]+;93.0705:[C7H11-2H]+;95.0867:[C7H13-2H]+;97.0651:[C6H9O]+;99.0432:[C5H5O2+H]+H+;107.0861:[C8H13-2H]+;109.1017:[C8H15-2H]+;139.0742:[C8H11O2]+;149.1321:[C11H19-2H]+;153.1271:[C10H17O]+ UHFFFAOYSA SYVFGLXUEAXFAP 229.71872693648808 79.0519_181.6;81.0696_178.6;93.0705_302.7;95.0867_284.6;97.0651_227.0;99.0432_151.4;107.0861_302.7;109.1017_151.4;139.0742_130.2;149.1321_393.5;153.1271_575.2 11 28 802 802_CNP0274976 0.8262455074559483 0.6156750980264698 InChI=1S/C13H22O3/c1-10(2)12(14)7-5-3-4-6-11-8-9-13(15)16-11/h8-12,14H,3-7H2,1-2H3 1256.0;908.0;348.0;1256.0;908.0;1532.0;1056.0;1168.0;448.0;1256.0;908.0 2 79.0519:[C]([C])[C][C][C]=[C];81.0696:[C]([C])[C][C]([C])[C];93.0705:[C]([C][C])[C][C][C]=[C];95.0867:[C]([C])[C][C][C]([C])[C];97.0651:[C]([C])[C][C]([C]=[C])[O];99.0432:[C]1=[C][C]([C])OC1=O;107.0861:[C]([C][C][C])[C][C][C]=[C];109.1017:[C][C][C][C][C][C]([C])[C];139.0742:[C]([C][C])[C][C]1[C]=[C]C(=O)O1;149.1321:[C]([C][C][C][C][C]([C])[C])[C][C][C];153.1271:[C]([C][C][C][C][C]([C])[C])[C][C][O] 226.156894564 CNP0436306 C13H22O3 79.0519:[C6H9-2H]+;81.0696:[C6H11-2H]+;93.0705:[C7H11-2H]+;95.0867:[C7H13-2H]+;97.0651:[C6H9O]+;99.0432:[C5H5O2+H]+H+;107.0861:[C8H13-2H]+;109.1017:[C8H15-2H]+;139.0742:[C8H11O2]+;149.1321:[C11H19-2H]+;153.1271:[C10H18O-H]+ UHFFFAOYSA YRYNLBKJVMEPQP 227.20171686130337 79.0519_181.6;81.0696_178.6;93.0705_302.7;95.0867_284.6;97.0651_227.0;99.0432_151.4;107.0861_302.7;109.1017_151.4;139.0742_130.2;149.1321_393.5;153.1271_575.2 11 28 802 802_CNP0436306 0.8219128599905928 0.5986662779869021 InChI=1S/C13H22O3/c1-11(2)10(14)5-6-12(3)8-9-4-7-13(11,12)16-15-9/h9-10,14H,4-8H2,1-3H3 1156.0;1516.0;796.0;1516.0;1516.0;1416.0;1202.0;1290.0;1290.0;1516.0;1416.0 2 81.0696:[C][C][C][C]([C])[C];93.0705:[C]1[C][C][C][C]([C])[C]1;95.0867:[C]1[C][C][C][C]([C])[C]1;97.0651:[C]([C])([C][C]([C])[C])[O];99.0432:C([C])([C])([C][O])[C][O];107.0861:[C]1[C][C][C]C([C])([C])[C]1;109.1017:[C]1[C][C][C]C([C])([C])[C]1;135.1181:[C]1[C][C][C][C]([C])[C]1[C]([C])[C];139.0742:[C]1[C][C]2[C]C([C])([C])[C]1OO2;149.1321:[C]1[C][C][C]C([C])([C])[C]1[C]([C])[C];153.1271:[C]1[C][C][C][C]([C])C1([C]([C])[C])[O] 226.156894564 CNP0085803 C13H22O3 81.0696:[C6H10-H]+;93.0705:[C7H10-H]+;95.0867:[C7H10]+H+;97.0651:[C6H10O-H]+;99.0432:[C5H8O2-H]+;107.0861:[C8H12-H]+;109.1017:[C8H12]+H+;135.1181:[C10H16-H]+;139.0742:[C8H12O2-H]+;149.1321:[C11H18-H]+;153.1271:[C10H16O]+H+ UHFFFAOYSA LYOJMOXGTZZPFW 220.9249758867828 81.0696_178.6;93.0705_302.7;95.0867_284.6;97.0651_227.0;99.0432_151.4;107.0861_302.7;109.1017_151.4;135.1181_393.5;139.0742_130.2;149.1321_393.5;153.1271_575.2 11 28 802 802_CNP0085803 0.7178293132464993 0.5964891655769453 InChI=1S/C13H22O3/c1-8(14)10-5-11-12(2,3)6-9(15)7-13(11,4)16-10/h5,8-10,14-15H,6-7H2,1-4H3 1592.0;1168.0;1156.0;1068.0;796.0;708.0;1144.0;1404.0;1868.0;1668.0;1532.0 2 79.0519:[C](=[C])C([C])([C])[C];81.0696:[C]([C][C]([C])[C])[C];97.0651:[C]1[C]=[C]C([C])([C])O1;99.0432:[C]([C])([C]([C]=[C])[O])[O];107.0861:C([C])([C])([C])[C][C]([C])[C];109.1017:C([C])([C])([C])[C][C]([C])[C];119.0844:[C]1[C]C([C])([C])[C][C]([C])[C]1;133.1021:[C]1[C]C([C])([C])C(=[C])[C]([C])[C]1;135.1181:[C]1[C]C([C])([C])C(=[C])[C]([C])[C]1;139.0742:[C]([C])([C]1[C]=[C]C([C])([C])O1)[O];153.1271:[C]1([C]C([C])([C])C(=[C])[C]([C])[C]1)[O] 226.156894564 CNP0160478 C13H22O3 79.0519:[C6H9-2H]+;81.0696:[C6H10-H]+;97.0651:[C6H7O+H]+H+;99.0432:[C5H7O2]+;107.0861:[C8H13-2H]+;109.1017:[C8H13]+;119.0844:[C9H13-2H]+;133.1021:[C10H14-H]+;135.1181:[C10H14]+H+;139.0742:[C8H12O2-H]+;153.1271:[C10H16O]+H+ UHFFFAOYSA JZZFHGHGUGITAS 220.1215591513524 79.0519_181.6;81.0696_178.6;97.0651_227.0;99.0432_151.4;107.0861_302.7;109.1017_151.4;119.0844_145.3;133.1021_218.0;135.1181_393.5;139.0742_130.2;153.1271_575.2 11 28 802 802_CNP0160478 0.7687252550244354 0.5697990306332559 InChI=1S/C13H22O3/c1-5-10(9(2)3)6-7-13(4)8-11(14)12(15)16-13/h6-7,9-11,14H,5,8H2,1-4H3 796.0;1256.0;1044.0;1256.0;796.0;808.0;1056.0;808.0;1256.0;1056.0 2 81.0696:[C]=[C][C][C]([C])[C];93.0705:[C]([C])[C][C]=[C][C][C];95.0867:[C]=[C][C]([C])[C]([C])[C];97.0651:[C](=[C])[C]([C])[C][C][O];99.0432:[C]1[C][C]([C])OC1=O;107.0861:[C](=[C][C][C]([C])[C])[C][C];109.1017:[C](=[C][C][C]([C])[C])[C][C];135.1181:[C](=[C][C]([C])[C]([C])[C])[C]([C])[C];139.0742:[C]([C])[C][C]=[C][C]([C])O[C]=O;153.1271:[C]([C])[C]([C]=[C][C]([C])[O])[C]([C])[C] 226.156894564 CNP0195515 C13H22O3 81.0696:[C6H10-H]+;93.0705:[C7H11-2H]+;95.0867:[C7H12-H]+;97.0651:[C6H9O]+;99.0432:[C5H5O2+H]+H+;107.0861:[C8H13-2H]+;109.1017:[C8H13]+;135.1181:[C10H17-2H]+;139.0742:[C8H11O2]+;153.1271:[C10H18O-H]+ UHFFFAOYSA YOVOSAKDAZXQLZ 210.2721361327761 81.0696_178.6;93.0705_302.7;95.0867_284.6;97.0651_227.0;99.0432_151.4;107.0861_302.7;109.1017_151.4;135.1181_393.5;139.0742_130.2;153.1271_575.2 10 28 802 802_CNP0195515 0.7584292115044049 0.5652456947678608 InChI=1S/C13H22O3/c1-9(14)5-6-11-12(2,3)7-10(15)8-13(11,4)16/h5,9-10,14-16H,7-8H2,1-4H3 1044.0;1144.0;1244.0;796.0;1044.0;1144.0;1144.0;1144.0;1408.0;1056.0;1256.0;1156.0 2 79.0519:C(=[C])=[C][C]([C])[C];81.0696:C(=[C])=[C][C]([C])[C];91.0542:C(=[C])=[C]C([C])([C])[C];93.0705:C(=[C])=[C]C([C])([C])[C];95.0867:C(=[C])=[C]C([C])([C])[C];97.0651:C(=[C])=[C]C([C])([C])[O];99.0432:[C]([C]C([C])([C])[O])[O];107.0861:C(=[C][C][C])=[C][C]([C])[C];109.1017:C(=[C][C][C])=[C][C]([C])[C];119.0844:C(=[C][C][C])=[C]C([C])([C])[C];139.0742:C(=[C][C]([C])[O])=[C]C([C])([C])[O];153.1271:C(=[C])=C(C([C])([C])[C])C([C])([C])[O] 226.156894564 CNP0142459 C13H22O3 79.0519:[C6H7]+;81.0696:[C6H7+H]+H+;91.0542:[C7H9-2H]+;93.0705:[C7H9]+;95.0867:[C7H9+H]+H+;97.0651:[C6H7O+H]+H+;99.0432:[C5H8O2-H]+;107.0861:[C8H10]+H+;109.1017:[C8H10+2H]+H+;119.0844:[C9H12-H]+;139.0742:[C8H12O2-H]+;153.1271:[C10H15O+H]+H+ UHFFFAOYSA OWFGLXIJMKELAW 208.59182499240345 79.0519_181.6;81.0696_178.6;91.0542_605.5;93.0705_302.7;95.0867_284.6;97.0651_227.0;99.0432_151.4;107.0861_302.7;109.1017_151.4;119.0844_145.3;139.0742_130.2;153.1271_575.2 12 28 802 802_CNP0142459 0.7079040710655701 0.5596401801054168 InChI=1S/C13H22O3/c1-9-5-12(4)6-10(2)13(9,8-16-12)7-15-11(3)14/h9-10H,5-8H2,1-4H3 1604.0;1268.0;1256.0;1280.0;348.0;1592.0;1404.0 2 81.0696:[C]([C])[C][C]([C])[C];97.0651:[C]([C])[C][C]([C])O[C];99.0432:C([C])(=O)O[C][C][C];135.1181:[C]1([C])[C][C]([C])[C][C]([C])[C]1[C];139.0742:[C]1([C])[C][C]([C])O[C][C]1[C][O];149.1321:[C]1([C])[C][C]([C])[C][C]([C])C1([C])[C];153.1271:[C]1([C])[C]C2([C])[C][C]([C])[C]1[C]O2 226.156894564 CNP0111082 C13H22O3 81.0696:[C6H11-2H]+;97.0651:[C6H11O-2H]+;99.0432:[C5H7O2]+;135.1181:[C10H17-2H]+;139.0742:[C8H13O2-2H]+;149.1321:[C11H19-2H]+;153.1271:[C10H17O]+ UHFFFAOYSA XUKHTJZFVQWUKR 206.5232297880807 81.0696_178.6;97.0651_227.0;99.0432_151.4;135.1181_393.5;139.0742_130.2;149.1321_393.5;153.1271_575.2 7 28 802 802_CNP0111082 0.7226161992356306 0.5295925685995163 InChI=1S/C13H22O3/c1-3-12(14)9-6-10-4-7-11(8-5-10)13(15)16-2/h10-11H,3-9H2,1-2H3 796.0;808.0;796.0;1291.0;796.0;696.0;796.0;796.0 2 81.0696:[C]1[C][C][C][C][C]1;95.0867:[C]1[C][C]([C][C][C]1)[C];97.0651:[C]([C])C([C][C][C])=O;99.0432:[C]([C])([C])C(=O)O[C];109.1017:[C]1[C][C]([C][C][C]1)[C][C];139.0742:[C]1[C][C]([C][C][C]1C(=O)[O])[C];149.1321:[C]([C])[C][C][C][C]1[C][C][C][C][C]1;153.1271:[C]1[C][C]([C][C][C]1)[C][C]C([C])=O 226.156894564 CNP0150207 C13H22O3 81.0696:[C6H10-H]+;95.0867:[C7H12-H]+;97.0651:[C6H10O-H]+;99.0432:[C5H8O2-H]+;109.1017:[C8H14-H]+;139.0742:[C8H12O2-H]+;149.1321:[C11H19-2H]+;153.1271:[C10H16O]+H+ UHFFFAOYSA GHZNRTXUTGFTAC 195.43480190849715 81.0696_178.6;95.0867_284.6;97.0651_227.0;99.0432_151.4;109.1017_151.4;139.0742_130.2;149.1321_393.5;153.1271_575.2 8 28 802 802_CNP0150207 0.7040098361361293 0.5138041165944648 InChI=1S/C16H19N/c1-3-7-15(8-4-1)11-13-17-14-12-16-9-5-2-6-10-16/h1-10,17H,11-14H2/p+1 448.0;1629.0;348.0;448.0;348.0;1729.0;405.0 2 79.0519:[c]1[c][c][c][c][c]1;81.0696:[c]([c])c([c])[C][C];91.0542:[c]1[c][c][c]c([c]1)[C];93.0705:[c]1[c][c][c]c([c]1)[C];95.0867:[c]([c])c([c][c])[C][C];107.0861:[c]1[c][c][c]c([c]1)[C][C];149.1321:[c]1[c][c][c]c([c]1)[C][C][N+][C][C] 226.15902606009 CNP0023073 C16H20N+ 79.0519:[C6H5+H]+H+;81.0696:[C6H7+H]+H+;91.0542:[C7H7]+;93.0705:[C7H7+H]+H+;95.0867:[C7H8+2H]+H+;107.0861:[C8H9+H]+H+;149.1321:[C10H15N]+ UHFFFAOYSA ACSAKRLPJQIBFB 189.60841163604897 79.0519_181.6;81.0696_178.6;91.0542_605.5;93.0705_302.7;95.0867_284.6;107.0861_302.7;149.1321_393.5 7 28 802 802_CNP0023073 0.6782865840972001 0.4952880457001259 InChI=1S/C13H22O3/c1-9(15)4-5-12-10(8-14)6-11(16)7-13(12,2)3/h4-5,9,11,14-16H,6-8H2,1-3H3 1408.0;1156.0;796.0;1408.0;1308.0;1144.0;1044.0;1044.0;1320.0;1420.0;1420.0 2 79.0519:[C](=[C])[C][C]([C])[C];81.0696:[C]([C])[C][C]([C])[C];93.0705:[C](=[C])[C]C([C])([C])[C];95.0867:[C](=[C])[C]C([C])([C])[C];97.0651:[C]([C][O])=[C][C]([C])[C];99.0432:C([C][C][O])([C][O])=[C];107.0861:[C](=[C][C][C])[C][C]([C])[C];109.1017:[C](=[C][C][C])[C][C]([C])[C];119.0844:[C](=[C][C][C])[C]C([C])([C])[C];139.0742:[C](=[C][C]([C])[O])[C]=C([C])[C][O];153.1271:[C](=[C])C(=C([C])[C][O])C([C])([C])[C] 226.156894564 CNP0303514 C13H22O3 79.0519:[C6H8-H]+;81.0696:[C6H10-H]+;93.0705:[C7H10-H]+;95.0867:[C7H10]+H+;97.0651:[C6H9O]+;99.0432:[C5H7O2]+;107.0861:[C8H11]+;109.1017:[C8H11+H]+H+;119.0844:[C9H12-H]+;139.0742:[C8H12O2-H]+;153.1271:[C10H15O+H]+H+ UHFFFAOYSA SUEHQRQENOZFTJ 182.77545199515325 79.0519_181.6;81.0696_178.6;93.0705_302.7;95.0867_284.6;97.0651_227.0;99.0432_151.4;107.0861_302.7;109.1017_151.4;119.0844_145.3;139.0742_130.2;153.1271_575.2 11 28 802 802_CNP0303514 0.6913131114923894 0.4929389198834857 InChI=1S/C13H22O3/c1-2-3-4-6-9-12(15)13(16)10-7-5-8-11-14/h2-5,8,12-16H,1,6-7,9-11H2 348.0;808.0;896.0;708.0;908.0;708.0;808.0;1160.0 2 81.0696:[C](=[C])[C]=[C][C][C];91.0542:[C](=[C])[C]=[C][C][C][C];93.0705:[C](=[C])[C]=[C][C][C][C];95.0867:[C](=[C])[C]=[C][C][C][C];97.0651:[C]([C]=[C][C])[C][C][O];99.0432:[C]([C])[C][C]([C][O])[O];139.0742:[C]([C]=[C])[C][C]([C]([C][C])[O])[O];153.1271:[C](=[C])[C]=[C][C][C][C][C]([C][C])[O] 226.156894564 CNP0355465 C13H22O3 81.0696:[C6H9]+;91.0542:[C7H8-H]+;93.0705:[C7H8]+H+;95.0867:[C7H8+2H]+H+;97.0651:[C6H8O]+H+;99.0432:[C5H9O2-2H]+;139.0742:[C8H13O2-2H]+;153.1271:[C10H15O+H]+H+ UHFFFAOYSA MNXADTNACOINFR 181.9085573938047 81.0696_178.6;91.0542_605.5;93.0705_302.7;95.0867_284.6;97.0651_227.0;99.0432_151.4;139.0742_130.2;153.1271_575.2 8 28 802 802_CNP0355465 0.6813967165825672 0.4835854595997816 InChI=1S/C13H22O3/c1-4-5-6-7-13(16)10(3)9(2)12(15)11(13)8-14/h11,14,16H,4-8H2,1-3H3 1156.0;1156.0;796.0;796.0;1044.0;960.0;1520.0;1320.0 2 81.0696:[C]([C])[C][C][C][C];97.0651:[C]([C])=C([C])[C]([C])[O];99.0432:[C]([C])C([C][C][O])=O;107.0861:[C]([C])[C][C][C][C][C][C];109.1017:[C]([C])[C][C][C][C][C][C];135.1181:[C]([C])[C][C][C][C]C([C])=[C][C];139.0742:C1([C])=C([C])C([C])([C]C1=O)[O];153.1271:[C]([C])[C][C][C][C](C([C])=[C][C])[O] 226.156894564 CNP0435394 C13H22O3 81.0696:[C6H10-H]+;97.0651:[C6H9O]+;99.0432:[C5H7O2]+;107.0861:[C8H13-2H]+;109.1017:[C8H13]+;135.1181:[C10H16-H]+;139.0742:[C8H9O2+H]+H+;153.1271:[C10H18O-H]+ UHFFFAOYSA WMLUUEQUFVFBGR 178.45686307993105 81.0696_178.6;97.0651_227.0;99.0432_151.4;107.0861_302.7;109.1017_151.4;135.1181_393.5;139.0742_130.2;153.1271_575.2 8 28 802 802_CNP0435394 0.712383367463469 0.4791389424655811 InChI=1S/C13H22O3/c1-9-6-11(16)7-13(3,8-14)12(9)5-4-10(2)15/h11,14,16H,4-8H2,1-3H3 1244.0;1044.0;796.0;1539.0;1439.0;796.0;1044.0;1244.0;1539.0;1439.0 2 79.0519:[C]([C])[C]=C([C])[C];81.0696:[C]([C])[C]=C([C])[C];93.0705:[C]([C][C][C])[C]=[C][C];95.0867:[C]([C][C][C])[C]=[C][C];97.0651:C([C])([C][C][O])=[C][C];99.0432:[C]([C])([C][C][C][O])[O];107.0861:[C]([C][C][C])[C]=C([C])[C];109.1017:[C]([C][C][C])[C]=C([C])[C];139.0742:[C]=1[C][C]([C]C([C])([C][O])[C]1)[O];153.1271:[C]([C])C1=C([C])[C][C]([C][C]1[C])[O] 226.156894564 CNP0124466 C13H22O3 79.0519:[C6H9-2H]+;81.0696:[C6H9]+;93.0705:[C7H10-H]+;95.0867:[C7H10]+H+;97.0651:[C6H9O]+;99.0432:[C5H9O2-2H]+;107.0861:[C8H12-H]+;109.1017:[C8H12]+H+;139.0742:[C8H12O2-H]+;153.1271:[C10H15O+H]+H+ UHFFFAOYSA ZBINRPLPEWTFBX 176.8159711059306 79.0519_181.6;81.0696_178.6;93.0705_302.7;95.0867_284.6;97.0651_227.0;99.0432_151.4;107.0861_302.7;109.1017_151.4;139.0742_130.2;153.1271_575.2 10 28 802 802_CNP0124466 0.6947310453041229 0.4733117153045919 InChI=1S/C13H22O3/c1-9(14)5-6-11-12(2,3)7-10(15)8-13(11,4)16/h5-6,10-11,15-16H,7-8H2,1-4H3 1244.0;1044.0;796.0;1244.0;1044.0;972.0;1044.0;1244.0;1539.0;1439.0 2 79.0519:[C](=[C])[C][C]([C])[C];81.0696:[C](=[C])[C][C]([C])[C];93.0705:[C](=[C])[C]C([C])([C])[C];95.0867:[C](=[C])[C]C([C])([C])[C];97.0651:[C](=[C])[C]C([C])([C])[O];99.0432:[C]([C]C([C])([C])[O])[O];107.0861:[C](=[C][C][C])[C][C]([C])[C];109.1017:[C](=[C][C][C])[C][C]([C])[C];139.0742:[C](=[C]C([C])=O)[C]C([C])([C])[O];153.1271:[C]1[C]C([C])([C])[C]([C])C([C])([C]1)[O] 226.156894564 CNP0001238 C13H22O3 79.0519:[C6H9-2H]+;81.0696:[C6H9]+;93.0705:[C7H11-2H]+;95.0867:[C7H11]+;97.0651:[C6H9O]+;99.0432:[C5H9O2-2H]+;107.0861:[C8H12-H]+;109.1017:[C8H12]+H+;139.0742:[C8H12O2-H]+;153.1271:[C10H16O]+H+ UHFFFAOYSA YCUYYUAPJJVTBX 174.66555764961012 79.0519_181.6;81.0696_178.6;93.0705_302.7;95.0867_284.6;97.0651_227.0;99.0432_151.4;107.0861_302.7;109.1017_151.4;139.0742_130.2;153.1271_575.2 10 28 802 802_CNP0001238 0.6838276646874987 0.4590476953950369 InChI=1S/C13H22O3/c1-12(2,15)10-6-7-13(3)8-9(14)4-5-11(13)16-10/h10-11,15H,4-8H2,1-3H3 1268.0;1068.0;808.0;1551.0;1451.0;1056.0;1044.0;1056.0;1551.0;1451.0 2 79.0519:[C][C][C][C]([C])[C];81.0696:[C][C][C][C]([C])[C];93.0705:[C]1[C][C][C][C]([C])[C]1;95.0867:[C]1[C][C][C][C]([C])[C]1;97.0651:C([C])([C][C]([C])[C])=O;99.0432:[C]([C]C([C])=O)[C][O];107.0861:[C]1[C][C][C]C([C])([C])[C]1;109.1017:[C]1[C][C][C]C([C])([C])[C]1;139.0742:[C]1[C]C([C]C([C])([C])[C]1[O])=O;153.1271:[C]1[C][C]([C]([C])[C])O[C]([C])[C]1[C] 226.156894564 CNP0310536 C13H22O3 79.0519:[C6H9-2H]+;81.0696:[C6H9]+;93.0705:[C7H10-H]+;95.0867:[C7H10]+H+;97.0651:[C6H9O]+;99.0432:[C5H7O2]+;107.0861:[C8H12-H]+;109.1017:[C8H12]+H+;139.0742:[C8H12O2-H]+;153.1271:[C10H16O]+H+ UHFFFAOYSA KAYPVDMYTBBFGJ 169.40172641267517 79.0519_181.6;81.0696_178.6;93.0705_302.7;95.0867_284.6;97.0651_227.0;99.0432_151.4;107.0861_302.7;109.1017_151.4;139.0742_130.2;153.1271_575.2 10 28 802 802_CNP0310536 0.6617451753102225 0.4390946446383413 InChI=1S/C13H22O3/c1-3-4-5-6-7-8-12(14)11-9-10(2)16-13(11)15/h9-10,12,14H,3-8H2,1-2H3 1156.0;808.0;796.0;1044.0;448.0;808.0 2 97.0651:[C]([C])[C][C]([C]=[C])[O];99.0432:[C]1([C])[C]=[C]C(=O)O1;109.1017:[C]([C])[C][C][C][C][C][C];135.1181:[C]([C])[C][C][C][C][C][C][C]=[C];139.0742:[C]([C])[C]C1=[C][C]([C])OC1=O;153.1271:[C]([C])[C][C][C][C][C][C]([C]=[C])[O] 226.156894564 CNP0161887 C13H22O3 97.0651:[C6H9O]+;99.0432:[C5H5O2+H]+H+;109.1017:[C8H14-H]+;135.1181:[C10H16-H]+;139.0742:[C8H9O2+H]+H+;153.1271:[C10H18O-H]+ UHFFFAOYSA YUMHJXLSSASJGN 162.03848011105674 97.0651_227.0;99.0432_151.4;109.1017_151.4;135.1181_393.5;139.0742_130.2;153.1271_575.2 6 28 802 802_CNP0161887 0.7057281272589006 0.4314837661250491 InChI=1S/C13H22O3/c1-3-4-5-6-7-8-11-13(15)10(2)9-12(14)16-11/h9,11,13,15H,3-8H2,1-2H3 1256.0;808.0;1256.0;1532.0;1056.0;1056.0;708.0 2 81.0696:[C]([C])[C][C][C][C];95.0867:[C]([C])[C][C][C][C][C];97.0651:C([C])(=[C])[C]([C][C])[O];99.0432:C([C])(=[C][C]=O)[C][O];139.0742:[C]([C])[C]1[C]C([C])=[C]C(=O)O1;149.1321:[C]([C])[C][C][C][C][C][C][C][C][C];153.1271:[C]([C])[C][C][C][C][C](C([C])=[C])[O] 226.156894564 CNP0435660 C13H22O3 81.0696:[C6H11-2H]+;95.0867:[C7H13-2H]+;97.0651:[C6H9O]+;99.0432:[C5H6O2]+H+;139.0742:[C8H9O2+H]+H+;149.1321:[C11H19-2H]+;153.1271:[C10H17O]+ UHFFFAOYSA XDKXBWVRABOZNQ 159.22984830089305 81.0696_178.6;95.0867_284.6;97.0651_227.0;99.0432_151.4;139.0742_130.2;149.1321_393.5;153.1271_575.2 7 28 802 802_CNP0435660 0.697537764778393 0.4224807402436263 InChI=1S/C13H22O3/c1-3-4-5-6-7-8-11(14)13-10(2)9-12(15)16-13/h9,11,13-14H,3-8H2,1-2H3 808.0;1532.0;1056.0;1056.0;448.0;808.0 2 97.0651:C([C])(=[C])[C][C]([C])[O];99.0432:C1([C])=[C]C(=O)O[C]1;109.1017:[C]([C])[C][C][C][C][C][C];139.0742:[C]([C])[C][C]1C([C])=[C]C(=O)O1;149.1321:[C]([C])[C][C][C][C][C][C][C][C][C];153.1271:[C]([C])[C][C][C][C]([C]C([C])=[C])[O] 226.156894564 CNP0435928 C13H22O3 97.0651:[C6H9O]+;99.0432:[C5H5O2+H]+H+;109.1017:[C8H14-H]+;139.0742:[C8H9O2+H]+H+;149.1321:[C11H19-2H]+;153.1271:[C10H17O]+ UHFFFAOYSA XULMCPJKMRLAQN 155.9074743023948 97.0651_227.0;99.0432_151.4;109.1017_151.4;139.0742_130.2;149.1321_393.5;153.1271_575.2 6 28 802 802_CNP0435928 0.6968047559150778 0.4065125341067647 InChI=1S/C13H22O3/c1-8(2)11-6-5-9(3)7-13(11)15-10(4)12(14)16-13/h8-11H,5-7H2,1-4H3 1244.0;1056.0;1268.0;1068.0;820.0;1516.0;1416.0;1244.0 2 81.0696:[C]([C][C]([C])[C])[C];93.0705:[C]1[C][C]([C])[C][C][C]1;95.0867:[C]1[C][C]([C])[C][C][C]1;97.0651:[C]([C])([C])[C]([C])[C][O];99.0432:[C]([C])C(=O)O[C][C];109.1017:[C]([C][C]([C])[C])[C][C][C];139.0742:[C]1[C][C]([C])[C][C]([C]1)O[C]=O;153.1271:[C]1[C][C]([C])[C][C]([C]1[C]([C])[C])[O] 226.156894564 CNP0377698 C13H22O3 81.0696:[C6H11-2H]+;93.0705:[C7H11-2H]+;95.0867:[C7H11]+;97.0651:[C6H10O-H]+;99.0432:[C5H6O2]+H+;109.1017:[C8H15-2H]+;139.0742:[C8H11O2]+;153.1271:[C10H18O-H]+ UHFFFAOYSA VUWCGGOBVYCOMA 150.014749615105 81.0696_178.6;93.0705_302.7;95.0867_284.6;97.0651_227.0;99.0432_151.4;109.1017_151.4;139.0742_130.2;153.1271_575.2 8 28 802 802_CNP0377698 0.6222100263500994 0.4032614936049594 InChI=1S/C13H22O3/c1-4-10(9-12(15)6-3)13(16)8-7-11(14)5-2/h9,12,15H,4-8H2,1-3H3 696.0;908.0;708.0;696.0;808.0;696.0 2 93.0705:[C]([C])[C]=[C][C][C][C];95.0867:[C]([C])[C]=[C][C][C][C];97.0651:[C]([C])C(=[C])C([C])=O;99.0432:[C]([C]C([C])=O)[C]=O;139.0742:[C]([C])C([C][C]C([C]=[C])=O)=O;153.1271:[C]([C])C(=[C][C][C][C])C([C][C])=O 226.156894564 CNP0124848 C13H22O3 93.0705:[C7H11-2H]+;95.0867:[C7H11]+;97.0651:[C6H8O]+H+;99.0432:[C5H6O2]+H+;139.0742:[C8H10O2]+H+;153.1271:[C10H15O+H]+H+ UHFFFAOYSA KLMVGMFEHSXUMU 148.81502270400608 93.0705_302.7;95.0867_284.6;97.0651_227.0;99.0432_151.4;139.0742_130.2;153.1271_575.2 6 28 802 802_CNP0124848 0.6488335844841578 0.4032614936049594 InChI=1S/C13H22O3/c1-4-11(7-6-10(3)14)13(16)9-8-12(15)5-2/h7,10,14H,4-6,8-9H2,1-3H3 696.0;908.0;708.0;696.0;808.0;696.0 2 93.0705:[C]([C])[C]=[C][C][C][C];95.0867:[C]([C])[C]=[C][C][C][C];97.0651:[C]([C])C(=[C])C([C])=O;99.0432:[C]([C]C([C])=O)[C]=O;139.0742:[C]([C])C([C][C]C([C]=[C])=O)=O;153.1271:[C]([C])C(=[C][C][C][C])C([C][C])=O 226.156894564 CNP0187626 C13H22O3 93.0705:[C7H11-2H]+;95.0867:[C7H11]+;97.0651:[C6H8O]+H+;99.0432:[C5H6O2]+H+;139.0742:[C8H10O2]+H+;153.1271:[C10H15O+H]+H+ UHFFFAOYSA ORXJSCDQUTXZPA 148.81502270400608 93.0705_302.7;95.0867_284.6;97.0651_227.0;99.0432_151.4;139.0742_130.2;153.1271_575.2 6 28 802 802_CNP0187626 0.6494835450226998 0.3997004421476051 InChI=1S/C13H22O3/c1-5-15-13(4)10-6-9(14)7-12(2,3)11(10)8-16-13/h10-11H,5-8H2,1-4H3 1492.0;1056.0;1492.0;796.0;1056.0;1056.0;1539.0;1439.0 2 81.0696:[C]([C])C([C])([C])[C];95.0867:[C]([C])[C]C([C])([C])[C];97.0651:C([C])([C][C]([C])[C])=O;99.0432:[C]1[C]OC([C])([C]1)[O];107.0861:[C]1[C][C][C]C([C])([C])[C]1;109.1017:[C]1[C][C][C]C([C])([C])[C]1;139.0742:C1([C][C][C]([C][O])[C]([C])[C]1)=O;153.1271:[C]1([C])[C]([C]O[C]1[C])C([C])([C])[C] 226.156894564 CNP0410142 C13H22O3 81.0696:[C6H10-H]+;95.0867:[C7H12-H]+;97.0651:[C6H10O-H]+;99.0432:[C5H7O2]+;107.0861:[C8H12-H]+;109.1017:[C8H12]+H+;139.0742:[C8H11O2]+;153.1271:[C10H17O]+ UHFFFAOYSA UMZZGLBLVAIHPM 147.50089288531467 81.0696_178.6;95.0867_284.6;97.0651_227.0;99.0432_151.4;107.0861_302.7;109.1017_151.4;139.0742_130.2;153.1271_575.2 8 28 802 802_CNP0410142 0.616762781318425 0.3966835398986858 InChI=1S/C13H22O3/c1-6-8(3)9-10(16-5)12(15)13(4,7-2)11(9)14/h8,12,15H,6-7H2,1-5H3 1156.0;1056.0;1903.0;796.0;960.0;960.0;1044.0 2 79.0519:[C]([C])[C]([C])[C]=[C];81.0696:[C]([C])[C]([C])[C]=[C];97.0651:[C]([C])[C]([C])[C][C]=O;99.0432:C([C])([C])([C]=O)[C][O];135.1181:[C]([C])[C]([C])[C][C][C]([C])[C][C];139.0742:[C]([C])[C]([C])C(=[C]O[C])[C]=O;153.1271:[C]([C])[C]([C])[C]C([C]([C])[C][C])=O 226.156894564 CNP0120171 C13H22O3 79.0519:[C6H8-H]+;81.0696:[C6H8]+H+;97.0651:[C6H9O]+;99.0432:[C5H7O2]+;135.1181:[C10H17-2H]+;139.0742:[C8H12O2-H]+;153.1271:[C10H17O]+ UHFFFAOYSA UOZDDNRMIPAGFH 146.38756968488906 79.0519_181.6;81.0696_178.6;97.0651_227.0;99.0432_151.4;135.1181_393.5;139.0742_130.2;153.1271_575.2 7 28 802 802_CNP0120171 0.6649170465646014 0.3950034457949695 InChI=1S/C13H22O3/c1-4-6-7-8-9-11(13(15)16)10(3)12(14)5-2/h9-10H,4-8H2,1-3H3,(H,15,16) 796.0;896.0;696.0;796.0;960.0;696.0 2 93.0705:[C]([C])[C][C][C][C]=[C];95.0867:[C]([C])[C][C][C][C]=[C];97.0651:[C]([C])C([C]([C])[C])=O;99.0432:[C]([C])[C]=[C]C(=O)[O];139.0742:[C]([C])[C][C]=C([C][C])C(=O)[O];153.1271:[C]([C])C([C]([C])[C]=[C][C][C][C])=O 226.156894564 CNP0118141 C13H22O3 93.0705:[C7H11-2H]+;95.0867:[C7H11]+;97.0651:[C6H8O]+H+;99.0432:[C5H6O2]+H+;139.0742:[C8H12O2-H]+;153.1271:[C10H15O+H]+H+ UHFFFAOYSA HXNJREREBYTEGW 145.7675669170713 93.0705_302.7;95.0867_284.6;97.0651_227.0;99.0432_151.4;139.0742_130.2;153.1271_575.2 6 28 802 802_CNP0118141 0.6469439010144524 0.3921351885704622 InChI=1S/C13H22O3/c1-6-7-13(5)9(14)8-10(12(2,3)4)16-11(13)15/h6,9-10,14H,1,7-8H2,2-5H3 1156.0;1056.0;808.0;1156.0;1056.0;708.0;1256.0;1044.0 2 79.0519:[C](=[C])[C][C]([C])[C];81.0696:[C](=[C])[C][C]([C])[C];93.0705:[C](=[C])[C][C]([C])[C][C];95.0867:[C](=[C])[C][C]([C])[C][C];97.0651:[C](=[C])[C][C]([C])[C]=O;99.0432:[C]([C])([C])[C]O[C]=O;139.0742:[C](=[C])[C]C([C])([C]([C])[O])[C]=O;153.1271:[C]([C][C]C([C])([C])[C])([C]([C])[C])[O] 226.156894564 CNP0246309 C13H22O3 79.0519:[C6H8-H]+;81.0696:[C6H8]+H+;93.0705:[C7H10-H]+;95.0867:[C7H10]+H+;97.0651:[C6H8O]+H+;99.0432:[C5H7O2]+;139.0742:[C8H12O2-H]+;153.1271:[C10H19O-2H]+ UHFFFAOYSA BGMGGJVWSQUKQA 144.70909798126922 79.0519_181.6;81.0696_178.6;93.0705_302.7;95.0867_284.6;97.0651_227.0;99.0432_151.4;139.0742_130.2;153.1271_575.2 8 28 802 802_CNP0246309 0.6397067852092714 0.3881323727219264 InChI=1S/C13H22O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h7,10,14,16H,5-6,8H2,1-4H3 1903.0;1703.0;696.0;960.0;1044.0;1144.0;1539.0;1439.0 2 79.0519:[C]([C])[C][C]([C])[C];81.0696:[C]([C])[C][C]([C])[C];97.0651:C([C])([C][C]([C])[C])=O;99.0432:C([C])(=[C][C]=O)[C][O];107.0861:[C]([C])=[C][C][C][C]([C])[C];109.1017:[C]([C])=[C][C][C][C]([C])[C];139.0742:[C]1=[C]C([C]C([C])([C])[C]1[O])=O;153.1271:[C]([C])C(C([C])=[C])(C([C])([C])[C])[O] 226.156894564 CNP0193250 C13H22O3 79.0519:[C6H9-2H]+;81.0696:[C6H9]+;97.0651:[C6H9O]+;99.0432:[C5H5O2+H]+H+;107.0861:[C8H12-H]+;109.1017:[C8H12]+H+;139.0742:[C8H10O2]+H+;153.1271:[C10H17O]+ UHFFFAOYSA CWOFGGNDZOPNFG 143.23194446964894 79.0519_181.6;81.0696_178.6;97.0651_227.0;99.0432_151.4;107.0861_302.7;109.1017_151.4;139.0742_130.2;153.1271_575.2 8 28 802 802_CNP0193250 0.6543265871198171 0.3825229593485827 InChI=1S/C13H22O3/c1-9(14)4-5-11-12(2,3)6-10(15)7-13(11)8-16-13/h9,11,14H,4-8H2,1-3H3 1244.0;696.0;1244.0;796.0;1044.0;696.0;1156.0 2 81.0696:[C]([C])C([C])([C])[C];95.0867:[C]([C])[C]C([C])([C])[C];97.0651:C([C][C]([C])[C])([C])=O;99.0432:C([C])([C][C]1[C]O1)=O;109.1017:[C]([C][C][C])[C][C]([C])[C];139.0742:C1([C][C]([C])[C]C2([C]1)[C]O2)=O;153.1271:[C]([C])[C](C([C])([C])[C])C1([C])[C]O1 226.156894564 CNP0268476 C13H22O3 81.0696:[C6H11-2H]+;95.0867:[C7H13-2H]+;97.0651:[C6H10O-H]+;99.0432:[C5H6O2]+H+;109.1017:[C8H14-H]+;139.0742:[C8H10O2]+H+;153.1271:[C10H17O]+ UHFFFAOYSA HYNHXOXLUXVTRM 141.16191052951766 81.0696_178.6;95.0867_284.6;97.0651_227.0;99.0432_151.4;109.1017_151.4;139.0742_130.2;153.1271_575.2 7 28 802 802_CNP0268476 0.605834740961363 0.3777841730111628 InChI=1S/C13H22O3/c1-4-5-10-8(2)11-6-7-12(15-11)9(3)13(14)16-10/h8-12H,4-7H2,1-3H3 1516.0;1056.0;1616.0;796.0;808.0;796.0;1516.0 2 81.0696:[C]([C][C][C][C])[C];95.0867:[C]([C])[C][C][C]([C])[C];97.0651:[C]1[C][C]([C][C])O[C]1;99.0432:[C]([C])[C][C]O[C]=O;109.1017:[C]([C][C][C][C])[C][C][C];139.0742:[C]1[C][C]([C])O[C]1[C]([C])[C]=O;153.1271:[C]([C])[C][C][C]([C])[C]1[C][C][C]O1 226.156894564 CNP0274210 C13H22O3 81.0696:[C6H10-H]+;95.0867:[C7H13-2H]+;97.0651:[C6H10O-H]+;99.0432:[C5H8O2-H]+;109.1017:[C8H14-H]+;139.0742:[C8H11O2]+;153.1271:[C10H18O-H]+ UHFFFAOYSA IDOOSKYTQXTQKP 139.413162861873 81.0696_178.6;95.0867_284.6;97.0651_227.0;99.0432_151.4;109.1017_151.4;139.0742_130.2;153.1271_575.2 7 28 802 802_CNP0274210 0.616397058984403 0.3775394582022213 InChI=1S/C13H22O3/c1-5-8(2)13(15)12-7-16-10(4)9(3)11(12)6-14/h7-11,14H,5-6H2,1-4H3 1268.0;1068.0;696.0;1551.0;1451.0;960.0;1256.0;1144.0 2 79.0519:[C]([C])([C][C])[C][C];81.0696:[C]([C])([C][C])[C][C];93.0705:[C]([C])[C]([C])[C][C]=[C];95.0867:[C]([C])[C]([C])[C][C]=[C];97.0651:[C]([C])[C]([C])C([C])=O;99.0432:[C]([C])O[C]=[C][C]=O;139.0742:[C]1([C])[C]([C])O[C]=C([C]1)[C]=O;153.1271:[C]([C])[C]([C])C(C(=[C])[C][C][C])=O 226.156894564 CNP0072363 C13H22O3 79.0519:[C6H9-2H]+;81.0696:[C6H9]+;93.0705:[C7H10-H]+;95.0867:[C7H10]+H+;97.0651:[C6H9O]+;99.0432:[C5H5O2+H]+H+;139.0742:[C8H10O2]+H+;153.1271:[C10H14O+2H]+H+ UHFFFAOYSA JWSNIEGSHCVGDM 139.32285609957074 79.0519_181.6;81.0696_178.6;93.0705_302.7;95.0867_284.6;97.0651_227.0;99.0432_151.4;139.0742_130.2;153.1271_575.2 8 28 802 802_CNP0072363 0.6190035993574887 0.370859917839683 InChI=1S/C13H22O3/c1-4-7-8-10(5-2)12(15)9-13(16)11(14)6-3/h8,13,16H,4-7,9H2,1-3H3 796.0;796.0;696.0;908.0;1291.0;1091.0 2 81.0696:[C]([C])[C]=[C][C][C];97.0651:[C]([C])C(=[C][C])[C]=O;107.0861:[C]([C])[C][C]=C([C][C])[C];109.1017:[C]([C])[C][C]=C([C][C])[C];139.0742:[C]([C])C(=[C][C])C([C][C][O])=O;153.1271:[C]([C])[C][C]=C([C][C])C([C][C])=O 226.156894564 CNP0258054 C13H22O3 81.0696:[C6H10-H]+;97.0651:[C6H8O]+H+;107.0861:[C8H13-2H]+;109.1017:[C8H13]+;139.0742:[C8H12O2-H]+;153.1271:[C10H14O+2H]+H+ UHFFFAOYSA FORDTPYVXPUZAX 136.85791469934566 81.0696_178.6;97.0651_227.0;107.0861_302.7;109.1017_151.4;139.0742_130.2;153.1271_575.2 6 28 802 802_CNP0258054 0.6338403749999111 0.3574245823573908 InChI=1S/C13H22O3/c1-2-3-4-5-6-7-8-9-11-10-12(14)16-13(11)15/h11H,2-10H2,1H3 1244.0;1068.0;1244.0;1056.0;1056.0;1056.0;1244.0 2 81.0696:[C]([C])[C][C][C][C];95.0867:[C]([C])[C][C][C][C][C];97.0651:[C]([C])[C][C][C][C]=O;99.0432:[C]([C])[C][C]C(=O)[O];109.1017:[C]([C])[C][C][C][C][C][C];139.0742:[C]([C])[C][C][C]([C][C]=O)[C]=O;153.1271:[C]([C])[C][C][C][C][C][C][C][C]=O 226.156894564 CNP0203615 C13H22O3 81.0696:[C6H11-2H]+;95.0867:[C7H13-2H]+;97.0651:[C6H9O]+;99.0432:[C5H7O2]+;109.1017:[C8H15-2H]+;139.0742:[C8H11O2]+;153.1271:[C10H17O]+ UHFFFAOYSA PMSSUODTFUHXHO 131.8998917129212 81.0696_178.6;95.0867_284.6;97.0651_227.0;99.0432_151.4;109.1017_151.4;139.0742_130.2;153.1271_575.2 7 28 802 802_CNP0203615 0.6091398777813065 0.3554670356830911 InChI=1S/C13H22O3/c1-7-3-4-8-6-16-13(2)10(14)5-9(7)11(8)12(13)15/h7-12,14-15H,3-6H2,1-2H3 1492.0;1492.0;1392.0;1492.0;1404.0;1492.0;1504.0;1392.0 2 81.0696:[C]([C])([C])[C]([C])[C];95.0867:[C]([C])([C])[C][C][C][C];97.0651:[C]([C])([C])[C][C][C][O];99.0432:[C][C]O[C]([C])[C][O];105.0443:C([C])([C][O])([C][O])[O];109.1017:[C]([C])([C])[C]([C])[C][C][C];139.0742:[C]1[C]O[C]([C])[C]([C]1[C][C])[O];153.1271:[C]([C])([C])[C]([C])[C]([C]([C])[C])[C][O] 226.156894564 CNP0182859 C13H22O3 81.0696:[C6H10-H]+;95.0867:[C7H11]+;97.0651:[C6H10O-H]+;99.0432:[C5H8O2-H]+;105.0443:[C4H7O3+H]+H+;109.1017:[C8H13]+;139.0742:[C8H12O2-H]+;153.1271:[C10H17O]+ UHFFFAOYSA FASIIYNRDQNTIU 131.17750101259455 81.0696_178.6;95.0867_284.6;97.0651_227.0;99.0432_151.4;105.0443_263.4;109.1017_151.4;139.0742_130.2;153.1271_575.2 8 28 802 802_CNP0182859 0.5794408704022022 0.3419785218571797 InChI=1S/C13H22O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h5-6,9,11,15-16H,7-8H2,1-4H3 1156.0;796.0;972.0;1044.0;696.0;1156.0 2 81.0696:[C]([C])[C][C]([C])[C];97.0651:[C](=[C])[C]([C]([C])[C])[O];99.0432:[C](=[C]C([C])=O)[C][O];109.1017:[C]([C])[C][C][C][C]([C])[C];139.0742:[C](=[C]C([C])=O)[C]([C]([C])[C])[O];153.1271:[C]1([C])[C][C][C]C([C])([C])C1([C])[O] 226.156894564 CNP0398541 C13H22O3 81.0696:[C6H10-H]+;97.0651:[C6H9O]+;99.0432:[C5H6O2]+H+;109.1017:[C8H14-H]+;139.0742:[C8H12O2-H]+;153.1271:[C10H16O]+H+ UHFFFAOYSA CWLKAPCFJXJCEO 126.19985369670012 81.0696_178.6;97.0651_227.0;99.0432_151.4;109.1017_151.4;139.0742_130.2;153.1271_575.2 6 28 802 802_CNP0398541 0.5961575980262518 0.3326089863308662 InChI=1S/C13H22O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h5-6,9-10,14,16H,7-8H2,1-4H3 1539.0;796.0;796.0;1044.0;796.0;1539.0 2 81.0696:[C]([C])[C][C]([C])[C];97.0651:C([C])([C][C]([C])[C])=O;99.0432:[C](=[C][C]([C])[O])[C][O];109.1017:[C]([C])[C][C][C][C]([C])[C];139.0742:[C]1[C]C([C]C([C])([C])[C]1[O])=O;153.1271:[C](=[C])C([C]([C])[C])(C([C])([C])[C])[O] 226.156894564 CNP0235511 C13H22O3 81.0696:[C6H10-H]+;97.0651:[C6H10O-H]+;99.0432:[C5H8O2-H]+;109.1017:[C8H14-H]+;139.0742:[C8H12O2-H]+;153.1271:[C10H17O]+ UHFFFAOYSA IHDJYDVWNNFPHR 122.74222715862 81.0696_178.6;97.0651_227.0;99.0432_151.4;109.1017_151.4;139.0742_130.2;153.1271_575.2 6 28 802 802_CNP0235511 0.5918704994298291 0.329276218617525 InChI=1S/C13H22O3/c1-10(14)6-5-9-13(3,4)12(16)8-7-11(2)15/h5-9H2,1-4H3 796.0;796.0;1091.0;348.0;1291.0 2 97.0651:[C]([C])C([C])([C])[C]=O;99.0432:[C]([C]C([C])=O)[C]=O;109.1017:[C]([C][C][C]([C])[C])[C][C];139.0742:[C]([C][C]=O)C(C([C])([C])[C])=O;153.1271:[C]([C][C][C])C(C([C])([C])[C][C])=O 226.156894564 CNP0152126 C13H22O3 97.0651:[C6H10O-H]+;99.0432:[C5H7O2]+;109.1017:[C8H15-2H]+;139.0742:[C8H12O2-H]+;153.1271:[C10H17O]+ UHFFFAOYSA ZASZETBXFSDFOD 121.51234056941368 97.0651_227.0;99.0432_151.4;109.1017_151.4;139.0742_130.2;153.1271_575.2 5 28 802 802_CNP0152126 0.5571366160959895 0.3291235283941565 InChI=1S/C13H22O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h9-11,14-16H,7-8H2,1-4H3 1156.0;796.0;1144.0;1144.0;696.0;1156.0 2 81.0696:[C]([C])[C][C]([C])[C];97.0651:C(#[C])[C]([C]([C])[C])[O];99.0432:C(#C[C]([C])[O])[C][O];109.1017:[C]([C])[C][C][C][C]([C])[C];139.0742:C(#C[C]([C])[O])[C]([C]([C])[C])[O];153.1271:C(#[C])C([C]([C])[C])(C([C])([C])[C])[O] 226.156894564 CNP0272165 C13H22O3 81.0696:[C6H10-H]+;97.0651:[C6H7O+H]+H+;99.0432:[C5H6O2]+H+;109.1017:[C8H14-H]+;139.0742:[C8H12O2-H]+;153.1271:[C10H15O+H]+H+ UHFFFAOYSA NNHZRFWALNMRKS 121.45599351069964 81.0696_178.6;97.0651_227.0;99.0432_151.4;109.1017_151.4;139.0742_130.2;153.1271_575.2 6 28 802 802_CNP0272165 0.5464498505506548 0.3270312974288637 InChI=1S/C13H22O3/c1-8(2)10-13(5)7-6-9(11(14)15-10)12(3,4)16-13/h8-10H,6-7H2,1-5H3 1616.0;1056.0;1616.0;1416.0;1451.0;796.0;1516.0 2 81.0696:[C]([C])([C])[C][C][C];95.0867:[C]([C])([C])[C][C]([C])[C];97.0651:[C]([C])([C]=O)[C]([C])[C];99.0432:[C]([C])([C])[C]O[C]=O;109.1017:[C]([C][C][C]([C])[C])[C][C];139.0742:[C]1[C][C]([C]=O)[C]([C])O[C]1[C];153.1271:[C]1[C][C][C]O[C]([C]([C])[C])[C]1[C] 226.156894564 CNP0029643 C13H22O3 81.0696:[C6H11-2H]+;95.0867:[C7H13-2H]+;97.0651:[C6H9O]+;99.0432:[C5H8O2-H]+;109.1017:[C8H14-H]+;139.0742:[C8H11O2]+;153.1271:[C10H16O]+H+ UHFFFAOYSA VZOMVQNIIPKADB 120.6839004555986 81.0696_178.6;95.0867_284.6;97.0651_227.0;99.0432_151.4;109.1017_151.4;139.0742_130.2;153.1271_575.2 7 28 802 802_CNP0029643 0.5775716813640881 0.3239350172398976 InChI=1S/C13H22O3/c1-5-8(2)12(14)11-7-16-13(4)9(3)10(11)6-15-13/h8-11H,5-7H2,1-4H3 1539.0;1056.0;1551.0;796.0;1056.0;1056.0 2 81.0696:[C]([C])[C]([C])[C][C];95.0867:[C]([C])[C]([C])[C][C][C];97.0651:[C]([C])[C]([C])C([C])=O;99.0432:[C]([C])C([C][C][O])=O;139.0742:[C]1([C])[C][C]([C]O[C]1[C])[C]=O;153.1271:[C]([C])[C]([C])C([C]([C])[C][C][C])=O 226.156894564 CNP0172374 C13H22O3 81.0696:[C6H10-H]+;95.0867:[C7H12-H]+;97.0651:[C6H10O-H]+;99.0432:[C5H7O2]+;139.0742:[C8H11O2]+;153.1271:[C10H17O]+ UHFFFAOYSA LYIHRLYQELBUKR 119.5412845254242 81.0696_178.6;95.0867_284.6;97.0651_227.0;99.0432_151.4;139.0742_130.2;153.1271_575.2 6 28 802 802_CNP0172374 0.5653606384249575 0.3214685996863855 InChI=1S/C13H22O3/c1-9-7-11(15)8-13(9,16)12(3,4)6-5-10(2)14/h7,10,14,16H,5-6,8H2,1-4H3 696.0;908.0;1044.0;1191.0;896.0 2 95.0867:[C]([C][C][C])[C]([C])[C];97.0651:C1([C])=[C][C][C][C]1[O];99.0432:[C]1=[C]C([C][C]1[O])=O;139.0742:[C]1=[C]C([C]C1([C]([C])[C])[O])=O;153.1271:[C]([C])C([C])([C])C([C])(C([C])=[C])[O] 226.156894564 CNP0137861 C13H22O3 95.0867:[C7H13-2H]+;97.0651:[C6H7O+H]+H+;99.0432:[C5H4O2+2H]+H+;139.0742:[C8H10O2]+H+;153.1271:[C10H17O]+ UHFFFAOYSA WBBFALIHLDNIJV 118.63110591912506 95.0867_284.6;97.0651_227.0;99.0432_151.4;139.0742_130.2;153.1271_575.2 5 28 802 802_CNP0137861 0.6037325805910098 0.3199925586881101 InChI=1S/C13H22O3/c1-10(14)6-9-13(16)11(2,3)7-5-8-12(13,4)15/h6,9,15-16H,5,7-8H2,1-4H3 796.0;972.0;1044.0;696.0;1156.0 2 97.0651:[C](=[C])[C]([C]([C])[C])[O];99.0432:[C](=[C]C([C])=O)[C][O];109.1017:[C]([C][C][C][C])[C]([C])[C];139.0742:[C](=[C]C([C])=O)[C]([C]([C])[C])[O];153.1271:[C]1[C][C][C]([C])C([C])(C1([C])[C])[O] 226.156894564 CNP0115439 C13H22O3 97.0651:[C6H9O]+;99.0432:[C5H6O2]+H+;109.1017:[C8H14-H]+;139.0742:[C8H12O2-H]+;153.1271:[C10H16O]+H+ UHFFFAOYSA AYWGPQFATRWJMF 118.086404582266 97.0651_227.0;99.0432_151.4;109.1017_151.4;139.0742_130.2;153.1271_575.2 5 28 802 802_CNP0115439 0.5824479866915038 0.2898870383302238 InChI=1S/C13H22O3/c1-9(14)5-6-13-11(2,3)7-10(15)8-12(13,4)16-13/h5-6,9-10,14-15H,7-8H2,1-4H3 1156.0;796.0;1144.0;1044.0;1044.0 2 81.0696:[C]([C][C]([C])[C])[C];97.0651:[C]([C])([C])[C]1[C]([C])O1;99.0432:[C]([C]C1([C])[C]O1)[O];139.0742:[C](=[C][C]([C])[O])[C]1C([C])([C])O1;153.1271:[C](=[C])C1(C([C])([C])[C])C([C])([C])O1 226.156894564 CNP0221428 C13H22O3 81.0696:[C6H10-H]+;97.0651:[C6H9O]+;99.0432:[C5H7O2]+;139.0742:[C8H12O2-H]+;153.1271:[C10H15O+H]+H+ UHFFFAOYSA BVNCCXWAZAZQNM 106.9766066803528 81.0696_178.6;97.0651_227.0;99.0432_151.4;139.0742_130.2;153.1271_575.2 5 28 802 802_CNP0221428 0.5675657366081258 0.2876642714856159 InChI=1S/C13H22O3/c1-9(14)4-5-11-12(2)6-10(15)7-13(11,3)16-8-12/h10-11,15H,4-8H2,1-3H3 796.0;808.0;1044.0;1592.0 2 97.0651:[C]1([C])[C]O[C]([C])[C]1;99.0432:[C]([C][C]([C])O[C])[O];139.0742:[C]1([C][C]2[C]OC([C])([C]1)[C]2)[O];153.1271:[C]1[C]C2([C])[C]OC([C])([C]1)[C]2[C] 226.156894564 CNP0320399 C13H22O3 97.0651:[C6H9O]+;99.0432:[C5H9O2-2H]+;139.0742:[C8H12O2-H]+;153.1271:[C10H15O+H]+H+ UHFFFAOYSA BDHDHTHQHMXIDO 106.15634215301344 97.0651_227.0;99.0432_151.4;139.0742_130.2;153.1271_575.2 4 28 802 802_CNP0320399 0.5499749860620992 0.2777978320669835 InChI=1S/C13H22O3/c1-9(14)4-5-11-12(2)6-10(15)7-13(11,3)16-8-12/h9,11,14H,4-8H2,1-3H3 696.0;1044.0;1044.0;1056.0 2 97.0651:[C]1([C])[C]O[C]([C])[C]1;99.0432:[C]([C][C]([C])[C][O])=O;139.0742:C1([C][C]2[C]OC([C])([C]1)[C]2)=O;153.1271:[C]([C])[C]1C([C])([C])[C]OC1([C])[C] 226.156894564 CNP0284710 C13H22O3 97.0651:[C6H9O]+;99.0432:[C5H7O2]+;139.0742:[C8H10O2]+H+;153.1271:[C10H17O]+ UHFFFAOYSA YLXMIDJRRREVMX 102.5153438693295 97.0651_227.0;99.0432_151.4;139.0742_130.2;153.1271_575.2 4 28 802 802_CNP0284710 0.5491929236179323 0.2662968752367338 InChI=1S/C13H22O3/c1-9(14)5-6-13-11(2,3)7-10(16-13)8-12(13,4)15/h5-6,9-10,14-15H,7-8H2,1-4H3 796.0;1172.0;1044.0;1044.0 2 97.0651:[C]1[C]C([C])([C])[C]O1;99.0432:[C]1[C]C([C])([C]O1)[O];139.0742:[C]12[C][C]([C])[C](C([C])([C]1)[O])O2;153.1271:[C]12[C]C([C])([C])C([C])([C]([C])[C]1)O2 226.156894564 CNP0172977 C13H22O3 97.0651:[C6H9O]+;99.0432:[C5H7O2]+;139.0742:[C8H12O2-H]+;153.1271:[C10H14O+2H]+H+ UHFFFAOYSA MGKALPYWYBAWNU 98.27116192051189 97.0651_227.0;99.0432_151.4;139.0742_130.2;153.1271_575.2 4 28 802 802_CNP0172977 0.5525779015281512 0.2584659018999241 InChI=1S/C13H22O3/c1-3-5-7-9-11(14)13(16)12(15)10-8-6-4-2/h3-6,11,13-14,16H,7-10H2,1-2H3 808.0;708.0;708.0;348.0;960.0;896.0 2 79.0519:[C]([C])=[C][C][C][C];81.0696:[C]([C])=[C][C][C][C];97.0651:[C]([C])=[C][C][C][C]=O;99.0432:[C]([C])[C]C([C][O])=O;105.0443:[C]([C])([C]([C]=O)[O])[O];139.0742:[C]([C])=[C][C][C]C([C]([C])[O])=O 226.156894564 CNP0355455 C13H22O3 79.0519:[C6H8-H]+;81.0696:[C6H8]+H+;97.0651:[C6H9O]+;99.0432:[C5H7O2]+;105.0443:[C4H6O3+2H]+H+;139.0742:[C8H11O2]+ UHFFFAOYSA GGUQIBLJJDDPJR 95.38130882669424 79.0519_181.6;81.0696_178.6;97.0651_227.0;99.0432_151.4;105.0443_263.4;139.0742_130.2 6 28 802 802_CNP0355455 0.5480760420803721 1.0 InChI=1S/C3H7NO5S2/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)/p-1 796.0;696.0;808.0;653.0;753.0;696.0;870.0;796.0;865.0;372.0;360.0;460.0;448.0;348.0;348.0;448.0 2 107.9429:S([C])[S](=O)=O;109.9581:S([C])[S](=O)=O;110.9569:S([C])[S](=O)=O;114.9512:S([O])(=O)(=O)[S];127.9705:S([C])S([O])(=O)=O;128.9671:S([C])S([O])(=O)=O;136.9541:[C]([C]S[S](=O)=O)[N];138.9526:[C][C]SS([O])(=O)=O;140.9833:[C]([C]SS([O])=O)[N];154.9648:[C]([C]SS([O])(=O)=O)[N];156.982:[C]([C]SS([O])(=O)=O)[N];164.9575:[C]([C]S[S](=O)=O)([C]=O)[N];166.9525:[C]([C]S[S](=O)=O)C(=O)[O-];170.9787:[C]([C]SS([O])(=O)=O)[C]=O;184.9787:[C]([C]SS([O])(=O)=O)([C]=O)[N];185.9766:[C]([C]SS([O])(=O)=O)([C]=O)[N] 199.96928787191 CNP0049251 C3H6NO5S2- 107.9429:[CHO2S2-H]+;109.9581:[CHO2S2]+H+;110.9569:[CHO2S2+H]+H+;114.9512:[HO3S2+H]+H+;127.9705:[CH3O3S2]+H+;128.9671:[CH3O3S2+H]+H+;136.9541:[C2H3NO2S2]+;138.9526:[C2H2O3S2]+H+;140.9833:[C2H6NO2S2]+H+;154.9648:[C2H6NO3S2-H]+;156.982:[C2H6NO3S2]+H+;164.9575:[C3H4NO3S2-H]+;166.9525:[C3HO4S2+H]+H+;170.9787:[C3H4O4S2+2H]+H+;184.9787:[C3H6NO4S2]+H+;185.9766:[C3H6NO4S2+H]+H+ UHFFFAOYSA NOKPBJYHPHHWAN 348.0850839747293 107.9429_37.2;109.9581_66.6;110.9569_105.5;114.9512_22.8;127.9705_55.5;128.9671_116.6;136.9541_216.5;138.9526_61.1;140.9833_26.6;154.9648_194.3;156.982_40.0;164.9575_25.0;166.9525_26.1;170.9787_66.6;184.9787_22.8;185.9766_31.1 16 115 2083 2083_CNP0049251 1.0 1.0 InChI=1S/C9H5NO5/c11-8-5-3-1-2-4-6(5)15-9(12)7(8)10(13)14/h1-4,11H/p-1 1729.0;1584.0;1584.0;1729.0;1529.0;2032.0;1224.0;1684.0;2284.0;1729.0;972.0 2 105.0337:[c]1[c][c]c([c][c]1)[c][O-];118.9684:c1([c])[c]oc([c]c1[O-])=O;120.9809:c1([c])[c]oc([c]c1[O-])=O;124.9748:[c]([c]c([c]N(=O)=O)[O-])o;131.9743:[c]([c])c1[c]c([c]c(=O)o1)[O-];137.0123:[c]([c])c1[c]c([c]c(=O)o1)[O-];138.9912:[c]1[c][c]c(c(=O)o1)N(=O)=O;153.0079:c1([c])[c]oc(c([c]1)N(=O)=O)=O;157.0021:[c]([c])oc(c([c][O-])N(=O)=O)=O;165.0089:[c]([c])c1[c][c]c(c(=O)o1)N(=O)=O;179.9803:[c]([c])c1[c]c(c(c(=O)o1)N(=O)=O)[O-] 206.00949580791 CNP0313937 C9H4NO5- 105.0337:[C7H4O]+H+;118.9684:[C6HO3-2H]+;120.9809:[C6HO3]+;124.9748:[C4NO4-H]+;131.9743:[C7H2O3-2H]+;137.0123:[C7H2O3+2H]+H+;138.9912:[C5NO4]+H+;153.0079:[C6HNO4+H]+H+;157.0021:[C5HNO5+H]+H+;165.0089:[C7H2NO4]+H+;179.9803:[C7H2NO5]+ UHFFFAOYSA NZQAQAUWFHMVEM 173.8398409665629 105.0337_66.2;118.9684_92.1;120.9809_142.7;124.9748_83.0;131.9743_71.4;137.0123_51.9;138.9912_285.4;153.0079_155.7;157.0021_67.5;165.0089_55.8;179.9803_72.7 11 62 1188 1188_CNP0313937 1.0 0.9761709039358232 InChI=1S/C6H8Cl2N4/c1-3(2)9-6-11-4(7)10-5(8)12-6/h3H,1-2H3,(H,9,10,11,12) 1223.0;1115.0;1323.0;305.0;1423.0;918.0;1018.0;1115.0;613.0 2 84.9596:Cl[c]nc=[N];98.9593:Clc([n])nc=[N];99.0786:[C]([C])([C])N=c([n])[n];99.9615:Cl[c]nc(=[N])[n];114.9722:Clc([n])nc(=[N])[n];124.9748:Clc(n[c]Cl)[n];134.9575:Cl[c]nc(Cl)n[c];148.9427:Clc1nc(Cl)n[c]n1;162.9591:Clc1nc(Cl)nc(=[N])n1 206.012601616 CNP0229735 C6H8Cl2N4 84.9596:[C2ClN2-2H]+;98.9593:[C2ClN3-2H]+;99.0786:[C4H8N3]+H+;99.9615:[C2HClN3-2H]+;114.9722:[C2HClN4-H]+;124.9748:[C2HCl2N2+H]+H+;134.9575:[C3Cl2N2]+H+;148.9427:[C3HCl2N3]+;162.9591:[C3HCl2N4]+ UHFFFAOYSA JDAPQMINSZDTBM 169.69739469638944 84.9596_246.5;98.9593_999.0;99.0786_53.2;99.9615_83.0;114.9722_92.1;124.9748_83.0;134.9575_55.8;148.9427_72.7;162.9591_90.8 9 62 1188 1188_CNP0229735 0.9763302806469661 0.6269504616469233 InChI=1S/C5H7N2O5P/c8-4-1-3(2-13(10,11)12)6-5(9)7-4/h1H,2H2,(H2,10,11,12)(H2,6,7,8,9) 1660.0;1969.0;1225.0;1225.0;1661.0;1760.0;1760.0;1560.0 2 99.9615:[c]([c])[C][P]([O])=O;100.9589:[c]([C][P]([O])=O)[n];114.9722:c([c])([C][P]([O])=O)[n];120.9809:[c]([C]P([O])([O])=O)[n];131.9743:[c]([C][P]([O])=O)n[c][O];137.0123:[c]([C]P([O])[O])n[c][O];165.0089:[c]([C]P([O])([O])=O)nc([n])[O];172.9942:[c]([c]c(n[c][O])[O])[C][P]([O])=O 206.009257954 CNP0104356 C5H7N2O5P 99.9615:[C3H3O2P-2H]+;100.9589:[C2H2NO2P-2H]+;114.9722:[C3H3NO2P-H]+;120.9809:[C2H4NO3P]+;131.9743:[C3H3NO3P]+;137.0123:[C3H5NO3P+2H]+H+;165.0089:[C3H5N2O4P]+H+;172.9942:[C5H5NO4P-H]+ UHFFFAOYSA IBWBMIQZXYWJBU 108.98896854661432 99.9615_83.0;100.9589_376.2;114.9722_92.1;120.9809_142.7;131.9743_71.4;137.0123_51.9;165.0089_55.8;172.9942_57.1 8 62 1188 1188_CNP0104356 0.7753558594831755 1.0 InChI=1S/C14H26O4/c1-9-7-10(15)8-14(2,3)11(9)5-6-12(16)13(17)18-4/h9-12,15-16H,5-8H2,1-4H3 796.0;1156.0;1044.0;1156.0;1244.0;1044.0;796.0;1244.0;1244.0;1044.0;808.0;1156.0;1156.0;1244.0;908.0;708.0;796.0;808.0;796.0;908.0;1244.0;908.0;808.0;1244.0;448.0;908.0;1256.0;908.0;1056.0;1244.0;348.0;720.0;448.0;796.0 2 55.0539:[C]([C])([C])[C];67.0522:[C][C][C]([C])[C];69.0694:[C]([C])([C])[C][C];81.0704:[C]([C])[C][C]([C])[C];83.0492:[C]([C])([C][C][C])[O];83.0853:[C]([C])C([C])([C])[C];85.0646:[C]([C][C]([C])[C])[O];95.0854:[C]([C])[C]([C])[C]([C])[C];97.0642:[C]([C])([C][C][O])[C][C];97.1005:[C]([C])[C]([C])[C]([C])[C];101.0595:[C]([C])[C]C(=O)O[C];109.0998:[C]([C])[C][C][C][C]([C])[C];111.0433:[C]([C][C])[C]C(=O)O[C];111.0804:[C]([C]C([C])([C])[C][C])[O];121.1007:[C]1([C])[C][C][C]C([C])([C])[C]1;123.1171:[C]1([C])[C][C][C]C([C])([C])[C]1;125.0962:[C]1[C][C]([C]C([C])([C])[C]1)[O];125.1332:[C]1([C])[C][C][C]C([C])([C])[C]1;129.0542:[C]([C][C])[C](C(=O)O[C])[O];135.1157:[C]1([C])[C][C][C]C([C])([C])[C]1[C];141.0514:[C]([C][C][C])[C](C(=O)O[C])[O];149.1323:[C][C][C]1[C]([C])[C][C][C]C1([C])[C];150.1335:[C][C][C]1[C]([C])[C][C][C]C1([C])[C];167.1426:[C]([C][C]([C]([C])[C])C([C])([C])[C])[C][O];168.1462:[C][C][C]1[C]([C])[C][C]([C]C1([C])[C])[O];178.1307:[C]([C][C]1[C]([C])[C][C][C]C1([C])[C])[C][O];181.0803:[C]([C][C][C]([C])[C][C])[C](C(=O)O[C])[O];183.1749:[C]([C][C]1[C]([C])[C][C][C]C1([C])[C])[C][O];195.1381:[C]([C][C]([C][C])C([C])([C])[C])[C]C(=O)O[C];199.0936:[C]([C][C][C][C][C]([C])[O])[C](C(=O)O[C])[O];199.17:[C]([C][C]1[C]([C])[C][C]([C]C1([C])[C])[O])[C][O];209.1527:[C]([C][C]1[C]([C])[C][C][C]C1([C])[C])[C]([C]=O)[O];245.1746:[C]([C][C]1[C][C][C]([C]C1([C])[C])[O])[C](C(=O)O[C])[O];246.1789:[C]([C][C]([C][C])C([C])([C])[C][C][O])[C](C(=O)O[C])[O] 258.183109312 CNP0304146 C14H26O4 55.0539:[C4H8-H]+;67.0522:[C5H8-H]+;69.0694:[C5H9]+;81.0704:[C6H10-H]+;83.0492:[C5H9O-2H]+;83.0853:[C6H11]+;85.0646:[C5H10O-H]+;95.0854:[C7H13-2H]+;97.0642:[C6H11O-2H]+;97.1005:[C7H13]+;101.0595:[C5H7O2+H]+H+;109.0998:[C8H14-H]+;111.0433:[C6H8O2-H]+;111.0804:[C7H13O-2H]+;121.1007:[C9H15-2H]+;123.1171:[C9H15]+;125.0962:[C8H14O-H]+;125.1332:[C9H15+H]+H+;129.0542:[C6H10O3-H]+;135.1157:[C10H17-2H]+;141.0514:[C7H11O3-2H]+;149.1323:[C11H19-2H]+;150.1335:[C11H19-H]+;167.1426:[C11H21O-2H]+;168.1462:[C11H21O-H]+;178.1307:[C12H20O-2H]+;181.0803:[C10H15O3-2H]+;183.1749:[C12H20O+2H]+H+;195.1381:[C12H19O2]+;199.0936:[C10H17O4-2H]+;199.17:[C12H23O2]+;209.1527:[C13H20O2]+H+;245.1746:[C13H23O4+H]+H+;246.1789:[C13H24O4+H]+H+ UHFFFAOYSA ODDJEGGQRCHIDQ 613.7254588130702 55.0539_118.1;67.0522_45.4;69.0694_90.8;81.0704_199.8;83.0492_118.1;83.0853_190.7;85.0646_74.5;95.0854_90.8;97.0642_199.8;97.1005_52.7;101.0595_245.2;109.0998_118.1;111.0433_99.9;111.0804_109.0;121.1007_50.0;123.1171_79.9;125.0962_43.6;125.1332_54.5;129.0542_290.6;135.1157_99.9;141.0514_72.7;149.1323_999.0;150.1335_118.1;167.1426_617.6;168.1462_71.7;178.1307_46.3;181.0803_38.1;183.1749_78.1;195.1381_109.0;199.0936_47.2;199.17_109.0;209.1527_40.9;245.1746_399.6;246.1789_44.5 34 57 1058 1058_CNP0304146 0.9332581487281563 0.835637030228144 InChI=1S/C14H26O4/c1-2-3-4-5-6-7-8-9-11-10-12(15)13(16)14(17)18-11/h11-13,15-16H,2-10H2,1H3 796.0;1256.0;796.0;1256.0;1256.0;796.0;1056.0;1256.0;1256.0;796.0;1056.0;1256.0;1244.0;1256.0;1256.0;1256.0;1056.0;808.0;708.0;448.0;1268.0;1256.0;1156.0;908.0;808.0;1056.0;1244.0;696.0;1056.0;448.0;796.0 2 55.0539:[C]([C])[C][C];67.0522:[C]([C])[C][C][C];69.0694:[C]([C])[C][C][C];81.0704:[C]([C])[C][C][C][C];83.0492:[C]([C])[C][C][C][O];83.0853:[C]([C])[C][C][C][C];85.0646:[C]([C])[C][C][C][O];95.0854:[C]([C])[C][C][C][C][C];97.0642:[C]([C])[C][C][C][C][O];97.1005:[C]([C])[C][C][C][C][C];101.0595:[C]([C])[C]([C][C][O])[O];109.0998:[C]([C])[C][C][C][C][C][C];111.0433:[C]([C])[C][C][C]O[C]=O;111.0804:[C]([C])[C][C][C][C][C][O];123.1171:[C]([C])[C][C][C][C][C][C][C];125.0962:[C]([C])[C][C][C][C][C][C][O];125.1332:[C]([C])[C][C][C][C][C][C][C];129.0542:[C]1([C])[C][C][C](C(=O)O1)[O];141.0514:[C]([C])[C]1[C][C][C](C(=O)O1)[O];147.0644:[C]1([C])[C][C]([C](C(=O)O1)[O])[O];163.1488:[C]([C])[C][C][C][C][C][C][C][C][C][C];167.1426:[C]([C])[C][C][C][C][C][C][C][C][C][O];168.1462:[C]([C])[C][C][C][C][C][C][C][C][C][O];181.0803:[C]([C])[C][C][C][C]1[C][C][C](C(=O)O1)[O];183.1749:[C]([C])[C][C][C][C][C][C][C][C][C][C][O];195.1381:[C]([C])[C][C][C][C][C][C][C][C]OC([C])=O;199.0936:[C]([C])[C][C][C][C][C]OC([C]([C][O])[O])=O;199.17:[C]([C])[C][C][C][C][C][C][C][C]([C])O[C]=O;209.1527:[C]([C])[C][C][C][C][C][C][C][C]([C])OC([C])=O;245.1746:[C]([C])[C][C][C][C][C][C][C]1[C][C]([C](C(=O)O1)[O])[O];246.1789:[C]([C])[C][C][C][C][C][C][C][C]OC([C]([C][O])[O])=O 258.183109312 CNP0236260 C14H26O4 55.0539:[C4H8-H]+;67.0522:[C5H9-2H]+;69.0694:[C5H10-H]+;81.0704:[C6H11-2H]+;83.0492:[C5H9O-2H]+;83.0853:[C6H12-H]+;85.0646:[C5H9O]+;95.0854:[C7H13-2H]+;97.0642:[C6H11O-2H]+;97.1005:[C7H14-H]+;101.0595:[C5H9O2]+;109.0998:[C8H15-2H]+;111.0433:[C6H9O2-2H]+;111.0804:[C7H13O-2H]+;123.1171:[C9H17-2H]+;125.0962:[C8H15O-2H]+;125.1332:[C9H17]+;129.0542:[C6H7O3+H]+H+;141.0514:[C7H9O3]+;147.0644:[C6H9O4+H]+H+;163.1488:[C12H21-2H]+;167.1426:[C11H21O-2H]+;168.1462:[C11H21O-H]+;181.0803:[C10H15O3-2H]+;183.1749:[C12H24O-H]+;195.1381:[C12H19O2]+;199.0936:[C10H17O4-2H]+;199.17:[C12H22O2]+H+;209.1527:[C13H21O2]+;245.1746:[C13H23O4+H]+H+;246.1789:[C13H24O4+H]+H+ UHFFFAOYSA MCPAMOWRMOWQKU 512.851719777959 55.0539_118.1;67.0522_45.4;69.0694_90.8;81.0704_199.8;83.0492_118.1;83.0853_190.7;85.0646_74.5;95.0854_90.8;97.0642_199.8;97.1005_52.7;101.0595_245.2;109.0998_118.1;111.0433_99.9;111.0804_109.0;123.1171_79.9;125.0962_43.6;125.1332_54.5;129.0542_290.6;141.0514_72.7;147.0644_127.1;163.1488_55.4;167.1426_617.6;168.1462_71.7;181.0803_38.1;183.1749_78.1;195.1381_109.0;199.0936_47.2;199.17_109.0;209.1527_40.9;245.1746_399.6;246.1789_44.5 31 57 1058 1058_CNP0236260 0.5535948413686557 0.8105362511615564 InChI=1S/C17H24NO/c1-11-8-12(2)16-13(3)15(11)10-19-17(16)14-6-5-7-18(4)9-14/h5-9,11,13,15-17H,10H2,1-4H3/q+1 1144.0;796.0;696.0;1656.0;1504.0;1668.0;1404.0;1868.0;1504.0;1044.0;1404.0;1044.0;1144.0;1504.0;796.0;696.0;1044.0;1768.0;1256.0;808.0;1068.0;1068.0;2032.0;2044.0;448.0;1516.0;1101.0;1201.0;405.0;808.0 2 55.0539:[C][C]=[C][C];67.0522:[C]([C])[C]=[C][C];69.0694:[C]([C])[C]=[C][C];81.0704:C([C])(=[C])[C][C][C];83.0492:[C]([C])([C][C][O])[C];83.0853:[C]([C])[C]([C])[C][C];85.0646:[C]([C])([C][C][O])[C];93.0696:[C]([C])[C][C]([C])[C][C];95.0854:[C]([C])[C]([C])[C]([C])[C];97.0642:[C]1([C])[C][C]O[C][C]1;97.1005:[C]([C])[C]([C])[C]([C])[C];107.0851:[C]1[C]=C([C])[C][C]([C])[C]1;109.0998:[C]1[C]=C([C])[C][C]([C])[C]1;111.0804:[C]([C])[C]([C][O])[C]([C])[C];121.1007:[C]1([C])[C]=C([C])[C][C]([C])[C]1;123.1171:[C]1([C])[C]=C([C])[C][C]([C])[C]1;125.0962:[C]([C])[C]1[C]O[C][C][C]1[C];125.1332:[C]([C])([C]=[C][C])[C]([C])[C][C];133.1025:[C]1([C])[C]=C([C])[C]([C]([C])[C]1)[C];135.1157:[C]1([C])[C]=C([C])[C][C]([C])[C]1[C];149.1323:[C]1([C])[C]=C([C])[C]([C]([C])[C]1[C])[C];150.1335:[C]1([C])[C]=C([C])[C]([C]([C])[C]1[C])[C];159.1173:[C]1([C])[C]=C([C])[C]([C]([C])[C]1)[C][c][c];163.1488:[C]1([C])[C]=C([C])[C]([C]([C])[C]1[C])[C][c];167.1426:[C]1([C])[C]=C([C])[C]2[C]([C])[C]1[C]O[C]2;173.1308:[c]1[c][c][n+]([C])[c]c1[C][C][C]([C])[C][C];177.127:[c]1[c][c][n+][c]c1[C]2[C][C]([C])[C][C]O2;178.1307:[c]1[c][c][n+][c]c1[C]2[C][C]([C])[C][C]O2;245.1746:[c]1[c][c][n+][c]c1[C]2[C]3C([C])=[C][C]([C])[C]([C]O2)[C]3[C];246.1789:[c]1[c][c][n+]([C])[c]c1[C]([C]2C([C])=[C][C]([C])[C][C]2[C])[O] 258.18524080809 CNP0320517 C17H24NO+ 55.0539:[C4H5+H]+H+;67.0522:[C5H8-H]+;69.0694:[C5H8]+H+;81.0704:[C6H9]+;83.0492:[C5H8O-H]+;83.0853:[C6H11]+;85.0646:[C5H8O]+H+;93.0696:[C7H11-2H]+;95.0854:[C7H12-H]+;97.0642:[C6H9O]+;97.1005:[C7H12]+H+;107.0851:[C8H11]+;109.0998:[C8H11+H]+H+;111.0804:[C7H12O-H]+;121.1007:[C9H14-H]+;123.1171:[C9H14]+H+;125.0962:[C8H13O]+;125.1332:[C9H15+H]+H+;133.1025:[C10H15-2H]+;135.1157:[C10H16-H]+;149.1323:[C11H17]+;150.1335:[C11H17]+H+;159.1173:[C12H16-H]+;163.1488:[C12H17+H]+H+;167.1426:[C11H17O+H]+H+;173.1308:[C12H16N-H]+;177.127:[C11H13NO+H]+H+;178.1307:[C11H13NO+2H]+H+;245.1746:[C16H21NO+H]+H+;246.1789:[C16H22NO+H]+H+ UHFFFAOYSA JHAJBRWIERGXKC 497.4467326287521 55.0539_118.1;67.0522_45.4;69.0694_90.8;81.0704_199.8;83.0492_118.1;83.0853_190.7;85.0646_74.5;93.0696_127.1;95.0854_90.8;97.0642_199.8;97.1005_52.7;107.0851_127.1;109.0998_118.1;111.0804_109.0;121.1007_50.0;123.1171_79.9;125.0962_43.6;125.1332_54.5;133.1025_39.1;135.1157_99.9;149.1323_999.0;150.1335_118.1;159.1173_236.1;163.1488_55.4;167.1426_617.6;173.1308_36.3;177.127_65.4;178.1307_46.3;245.1746_399.6;246.1789_44.5 30 57 1058 1058_CNP0320517 0.3733128058503507 0.8059854695211819 InChI=1S/C14H26O4/c1-2-6-11(15)7-4-3-5-8-13-9-12(16)10-14(17)18-13/h11-13,15-16H,2-10H2,1H3 708.0;908.0;708.0;908.0;1256.0;708.0;796.0;908.0;1256.0;708.0;1056.0;908.0;708.0;1256.0;908.0;1256.0;708.0;348.0;1244.0;1268.0;1168.0;1068.0;1068.0;1156.0;1244.0;808.0;1156.0;448.0;796.0 2 55.0539:[C]([C])[C][C];67.0522:[C]([C])[C][C][C];69.0694:[C]([C])[C][C][C];81.0704:[C]([C])[C][C][C][C];83.0492:[C]([C])[C][C]([C])[O];83.0853:[C]([C])[C][C][C][C];85.0646:[C]([C])[C]([C][C])[O];95.0854:[C]([C])[C][C][C][C][C];97.0642:[C]([C])[C][C][C][C][O];97.1005:[C]([C])[C][C][C][C][C];101.0595:[C]([C])[C]([C][C][O])[O];109.0998:[C]([C])[C][C][C][C][C][C];111.0433:[C]1[C][C]([C])OC([C]1)=O;111.0804:[C]([C])[C][C][C][C]([C])[O];123.1171:[C]([C])[C][C][C][C][C][C][C];125.0962:[C]([C][C][C][C])[C][C]([C])[O];125.1332:[C]([C])[C][C][C][C][C][C][C];129.0542:[C]1([C][C]([C])OC([C]1)=O)[O];141.0514:[C]([C])[C][C]OC([C][C][O])=O;150.1335:[C]([C])[C][C][C][C][C][C][C][C][C];167.1426:[C]([C])[C][C][C][C][C][C][C][C]([C])[O];168.1462:[C]([C])[C][C][C][C][C][C][C][C]([C])[O];183.1749:[C]([C])[C][C][C][C][C][C][C][C][C][C][O];195.1381:[C]([C])[C][C][C][C][C][C][C][C]([C])O[C]=O;199.0936:[C]([C][C][C][C]OC([C][C][O])=O)[C][C][O];199.17:[C]([C])[C][C]([C][C][C][C][C][C][C][C][O])[O];209.1527:[C]([C])[C][C][C][C][C][C][C][C]([C])OC([C])=O;245.1746:[C]([C][C][C][C]1[C][C]([C]C(=O)O1)[O])[C][C]([C][C])[O];246.1789:[C]([C])[C][C]([C][C][C][C][C][C]OC([C][C][O])=O)[O] 258.183109312 CNP0145059 C14H26O4 55.0539:[C4H6]+H+;67.0522:[C5H9-2H]+;69.0694:[C5H9]+;81.0704:[C6H11-2H]+;83.0492:[C5H9O-2H]+;83.0853:[C6H11]+;85.0646:[C5H10O-H]+;95.0854:[C7H13-2H]+;97.0642:[C6H11O-2H]+;97.1005:[C7H13]+;101.0595:[C5H9O2]+;109.0998:[C8H15-2H]+;111.0433:[C6H7O2]+;111.0804:[C7H13O-2H]+;123.1171:[C9H17-2H]+;125.0962:[C8H15O-2H]+;125.1332:[C9H17]+;129.0542:[C6H9O3]+;141.0514:[C7H11O3-2H]+;150.1335:[C11H20-2H]+;167.1426:[C11H20O-H]+;168.1462:[C11H20O]+;183.1749:[C12H22O]+H+;195.1381:[C12H20O2-H]+;199.0936:[C10H17O4-2H]+;199.17:[C12H24O2-H]+;209.1527:[C13H22O2-H]+;245.1746:[C13H23O4+H]+H+;246.1789:[C13H24O4+H]+H+ UHFFFAOYSA GLHLYMKRRJPSBW 494.6538020785552 55.0539_118.1;67.0522_45.4;69.0694_90.8;81.0704_199.8;83.0492_118.1;83.0853_190.7;85.0646_74.5;95.0854_90.8;97.0642_199.8;97.1005_52.7;101.0595_245.2;109.0998_118.1;111.0433_99.9;111.0804_109.0;123.1171_79.9;125.0962_43.6;125.1332_54.5;129.0542_290.6;141.0514_72.7;150.1335_118.1;167.1426_617.6;168.1462_71.7;183.1749_78.1;195.1381_109.0;199.0936_47.2;199.17_109.0;209.1527_40.9;245.1746_399.6;246.1789_44.5 29 57 1058 1058_CNP0145059 0.6210271829458882 0.7877520196627368 InChI=1S/C14H26O4/c1-2-3-4-5-6-7-8-12(16)13-11(9-15)10-18-14(13)17/h11-13,15-16H,2-10H2,1H3 796.0;796.0;1244.0;796.0;796.0;1244.0;796.0;1044.0;1256.0;1244.0;808.0;1244.0;708.0;796.0;696.0;448.0;1168.0;1144.0;896.0;1056.0;1156.0;1256.0;796.0;708.0;448.0;808.0 2 55.0539:[C]([C])[C][C];69.0694:[C]([C])[C][C][C];83.0492:[C]([C])[C][C]([C])[O];83.0853:[C]([C])[C][C][C][C];85.0646:[C]([C])[C][C][C][O];97.0642:[C]([C])[C][C][C]([C])[O];97.1005:[C]([C])[C][C][C][C][C];101.0595:[C]([C][O])[C][C]([C])[O];111.0433:[C]([C])[C][C]([C][C]=O)[O];111.0804:[C]([C])[C][C][C][C]([C])[O];123.1171:[C]([C])[C][C][C][C][C][C][C];125.0962:[C]([C])[C][C][C][C][C]([C])[O];125.1332:[C]([C])[C][C][C][C][C][C][C];129.0542:[C]1[C]OC([C]1[C]([C])[O])=O;141.0514:[C]([C])[C]([C]1[C][C]OC1=O)[O];147.0644:[C]1([C][O])[C]OC([C]1[C][O])=O;167.1426:[C]([C])[C][C][C][C][C][C][C][C][C]=O;168.1462:[C]([C])[C][C][C][C][C][C][C]([C][C])[O];181.0803:[C]([C])[C][C][C][C]([C]1[C][C]OC1=O)[O];183.1749:[C]([C])[C][C][C][C][C][C][C]([C][C][C])[O];195.1381:[C]([C])[C][C][C][C][C][C][C][C]C(=O)O[C];199.0936:[C]([C])[C][C][C][C]([C]([C][C][O])C(=O)[O])[O];199.17:[C]([C])[C][C][C][C][C][C][C]([C][C][C][O])[O];209.1527:[C]([C])[C][C][C][C][C][C][C][C]1[C][C]OC1=O;245.1746:[C]([C])[C][C][C][C][C][C]([C]1[C]([C][O])[C]OC1=O)[O];246.1789:[C]([C])[C][C][C][C][C][C][C]([C]([C][C][O])C(=O)[O])[O] 258.183109312 CNP0430105 C14H26O4 55.0539:[C4H8-H]+;69.0694:[C5H10-H]+;83.0492:[C5H9O-2H]+;83.0853:[C6H12-H]+;85.0646:[C5H10O-H]+;97.0642:[C6H11O-2H]+;97.1005:[C7H14-H]+;101.0595:[C5H9O2]+;111.0433:[C6H9O2-2H]+;111.0804:[C7H13O-2H]+;123.1171:[C9H16-H]+;125.0962:[C8H15O-2H]+;125.1332:[C9H16]+H+;129.0542:[C6H7O3+H]+H+;141.0514:[C7H9O3]+;147.0644:[C6H9O4+H]+H+;167.1426:[C11H17O+H]+H+;168.1462:[C11H21O-H]+;181.0803:[C10H15O3-2H]+;183.1749:[C12H23O]+;195.1381:[C12H20O2-H]+;199.0936:[C10H17O4-2H]+;199.17:[C12H24O2-H]+;209.1527:[C13H20O2]+H+;245.1746:[C13H23O4+H]+H+;246.1789:[C13H24O4+H]+H+ UHFFFAOYSA IVLRBLQRKRARKF 483.4634696984358 55.0539_118.1;69.0694_90.8;83.0492_118.1;83.0853_190.7;85.0646_74.5;97.0642_199.8;97.1005_52.7;101.0595_245.2;111.0433_99.9;111.0804_109.0;123.1171_79.9;125.0962_43.6;125.1332_54.5;129.0542_290.6;141.0514_72.7;147.0644_127.1;167.1426_617.6;168.1462_71.7;181.0803_38.1;183.1749_78.1;195.1381_109.0;199.0936_47.2;199.17_109.0;209.1527_40.9;245.1746_399.6;246.1789_44.5 26 57 1058 1058_CNP0430105 0.6099808377787926 0.7780750600010548 InChI=1S/C14H26O4/c1-10(2)6-4-3-5-7-12(16)13-11(8-15)9-18-14(13)17/h10-13,15-16H,3-9H2,1-2H3 796.0;796.0;1244.0;796.0;796.0;1244.0;796.0;1044.0;1256.0;1244.0;808.0;708.0;796.0;696.0;448.0;1168.0;1144.0;896.0;1056.0;1156.0;1256.0;796.0;708.0;448.0;808.0 2 55.0539:[C]([C])[C][C];69.0694:[C]([C])[C][C][C];83.0492:[C]([C])[C][C]([C])[O];83.0853:[C]([C][C])[C][C][C];85.0646:[C][C][C][C][C][O];97.0642:[C][C][C][C][C]([C])[O];97.1005:[C]([C][C][C])[C][C][C];101.0595:[C]([C][O])[C][C]([C])[O];111.0433:[C]([C])[C][C]([C][C]=O)[O];111.0804:[C]([C][C][C][C]([C])[O])[C];123.1171:[C]([C][C][C][C])[C][C]([C])[C];125.1332:[C]([C][C][C][C])[C][C]([C])[C];129.0542:[C]1[C]OC([C]1[C]([C])[O])=O;141.0514:[C]([C])[C]([C]1[C][C]OC1=O)[O];147.0644:[C]1([C][O])[C]OC([C]1[C][O])=O;167.1426:[C]([C][C][C][C][C][C]=O)[C][C]([C])[C];168.1462:[C]([C][C][C][C]([C][C])[O])[C][C]([C])[C];181.0803:[C]([C][C][C][C]([C]1[C][C]OC1=O)[O])[C];183.1749:[C]([C][C][C][C]([C][C][C])[O])[C][C]([C])[C];195.1381:[C]([C][C][C][C][C]C(=O)O[C])[C][C]([C])[C];199.0936:[C]([C][C][C][C]([C]([C][C][O])C(=O)[O])[O])[C];199.17:[C]([C][C][C][C]([C][C][C][O])[O])[C][C]([C])[C];209.1527:[C]([C][C][C][C][C]1[C][C]OC1=O)[C][C]([C])[C];245.1746:[C]([C][C][C][C]([C]1[C]([C][O])[C]OC1=O)[O])[C][C][C];246.1789:[C]([C][C][C][C]([C]([C][C][O])C(=O)[O])[O])[C][C]([C])[C] 258.183109312 CNP0309708 C14H26O4 55.0539:[C4H8-H]+;69.0694:[C5H10-H]+;83.0492:[C5H9O-2H]+;83.0853:[C6H12-H]+;85.0646:[C5H10O-H]+;97.0642:[C6H11O-2H]+;97.1005:[C7H14-H]+;101.0595:[C5H9O2]+;111.0433:[C6H9O2-2H]+;111.0804:[C7H13O-2H]+;123.1171:[C9H16-H]+;125.1332:[C9H16]+H+;129.0542:[C6H7O3+H]+H+;141.0514:[C7H9O3]+;147.0644:[C6H9O4+H]+H+;167.1426:[C11H17O+H]+H+;168.1462:[C11H21O-H]+;181.0803:[C10H15O3-2H]+;183.1749:[C12H23O]+;195.1381:[C12H20O2-H]+;199.0936:[C10H17O4-2H]+;199.17:[C12H24O2-H]+;209.1527:[C13H20O2]+H+;245.1746:[C13H23O4+H]+H+;246.1789:[C13H24O4+H]+H+ UHFFFAOYSA IOQQLPBWQLCUBJ 477.5244731901544 55.0539_118.1;69.0694_90.8;83.0492_118.1;83.0853_190.7;85.0646_74.5;97.0642_199.8;97.1005_52.7;101.0595_245.2;111.0433_99.9;111.0804_109.0;123.1171_79.9;125.1332_54.5;129.0542_290.6;141.0514_72.7;147.0644_127.1;167.1426_617.6;168.1462_71.7;181.0803_38.1;183.1749_78.1;195.1381_109.0;199.0936_47.2;199.17_109.0;209.1527_40.9;245.1746_399.6;246.1789_44.5 25 57 1058 1058_CNP0309708 0.6079485805036878 0.7505329981614065 InChI=1S/C14H26O4/c1-3-10(2)6-4-5-7-12(16)13-11(8-15)9-18-14(13)17/h10-13,15-16H,3-9H2,1-2H3 448.0;796.0;796.0;1244.0;796.0;1168.0;796.0;1144.0;1244.0;796.0;1044.0;908.0;1056.0;1156.0;1256.0;796.0;708.0;808.0;448.0;808.0;1244.0;708.0;796.0;696.0 2 55.0539:[C]([C])([C])[C];69.0694:[C]([C])[C]([C])[C];83.0492:[C]([C])[C][C]([C])[O];83.0853:[C][C][C][C]([C])[C];85.0646:[C]([C][C])[C][C][O];97.0642:[C]([C][C])[C][C]([C])[O];97.1005:[C]([C][C][C]([C])[C])[C];101.0595:[C]([C][O])[C][C]([C])[O];111.0433:[C]([C])[C][C]([C][C]=O)[O];123.1171:[C]([C])[C]([C])[C][C][C][C][C];125.0962:[C]([C][C][C][C])[C][C]([C])[O];125.1332:[C]([C])[C]([C])[C][C][C][C][C];129.0542:[C]1[C]OC([C]1[C]([C])[O])=O;141.0514:[C]([C])[C]([C]1[C][C]OC1=O)[O];147.0644:[C]1([C][O])[C]OC([C]1[C][O])=O;167.1426:[C]([C])[C]([C])[C][C][C][C][C][C][C]=O;168.1462:[C]([C])[C]([C])[C][C][C][C][C]([C][C])[O];181.0803:[C]([C][C])[C][C]([C]1[C]([C])[C]OC1=O)[O];183.1749:[C]([C])[C]([C])[C][C][C][C][C]([C][C][C])[O];195.1381:[C]([C])[C]([C])[C][C][C][C][C][C]C(=O)O[C];199.17:[C]([C])[C]([C])[C][C][C][C][C]([C][C][C][O])[O];209.1527:[C]([C])[C]([C])[C][C][C][C][C][C]1[C][C]OC1=O;245.1746:[C]([C][C][C]([C])[C])[C][C]([C]1[C]([C][O])[C]OC1=O)[O];246.1789:[C]([C])[C]([C])[C][C][C][C][C]([C]([C][C][O])C(=O)[O])[O] 258.183109312 CNP0291570 C14H26O4 55.0539:[C4H8-H]+;69.0694:[C5H10-H]+;83.0492:[C5H9O-2H]+;83.0853:[C6H12-H]+;85.0646:[C5H10O-H]+;97.0642:[C6H11O-2H]+;97.1005:[C7H14-H]+;101.0595:[C5H9O2]+;111.0433:[C6H9O2-2H]+;123.1171:[C9H16-H]+;125.0962:[C8H15O-2H]+;125.1332:[C9H16]+H+;129.0542:[C6H7O3+H]+H+;141.0514:[C7H9O3]+;147.0644:[C6H9O4+H]+H+;167.1426:[C11H17O+H]+H+;168.1462:[C11H21O-H]+;181.0803:[C10H15O3-2H]+;183.1749:[C12H23O]+;195.1381:[C12H20O2-H]+;199.17:[C12H24O2-H]+;209.1527:[C13H20O2]+H+;245.1746:[C13H23O4+H]+H+;246.1789:[C13H24O4+H]+H+ UHFFFAOYSA QZOCOXOCSGUGFC 460.6212086509584 55.0539_118.1;69.0694_90.8;83.0492_118.1;83.0853_190.7;85.0646_74.5;97.0642_199.8;97.1005_52.7;101.0595_245.2;111.0433_99.9;123.1171_79.9;125.0962_43.6;125.1332_54.5;129.0542_290.6;141.0514_72.7;147.0644_127.1;167.1426_617.6;168.1462_71.7;181.0803_38.1;183.1749_78.1;195.1381_109.0;199.17_109.0;209.1527_40.9;245.1746_399.6;246.1789_44.5 24 57 1058 1058_CNP0291570 0.6021644750096196 0.7402630761244212 InChI=1S/C14H26O4/c1-4-7-8-14(6-3)10-11(5-2)12(17-18-14)9-13(15)16/h11-12H,4-10H2,1-3H3,(H,15,16) 796.0;1156.0;1056.0;1256.0;942.0;1056.0;842.0;1256.0;1042.0;808.0;1056.0;1256.0;954.0;1042.0;1256.0;1042.0;1056.0;594.0;1168.0;708.0;908.0;854.0;896.0;796.0;348.0;1268.0;448.0;796.0 2 55.0539:[C]([C])[C][C];67.0522:[C]([C])[C][C][C];69.0694:[C]([C])[C][C][C];81.0704:[C]([C])[C][C][C][C];83.0492:[C]([C])[C][C]([C])[O];83.0853:[C]([C])[C][C][C][C];85.0646:[C]([C])[C]([C][C])[O];95.0854:[C]([C])[C]([C][C][C])[C];97.0642:[C]([C])[C]([C][C][C])[O];97.1005:[C]([C])[C][C][C][C][C];101.0595:[C]([C])[C]([C][C])O[O];109.0998:[C]([C])[C][C][C]([C][C])[C];111.0433:[C]([C])[C][C]([C][C]=O)[O];111.0804:[C]([C])C([C][C][C])([C])[O];123.1171:[C]([C])[C][C][C]([C][C])[C][C];125.0962:[C]([C])[C][C]C([C][C])([C])[O];125.1332:[C]([C])[C][C][C]([C][C])[C][C];129.0542:[C]([C])[C][C]([C]C(=O)[O])[O];141.0514:[C]([C])[C]([C])[C]([C][C]=O)O[O];147.0644:[C]([C])[C][C]([C]C(=O)[O])O[O];181.0803:[C]([C])[C]1[C][C]([C][C])OO[C]1[C][C]=O;183.1749:[C]([C])[C][C]C([C][C])([C][C]([C][C])[C])[O];195.1381:[C]([C])[C]1[C]C([C][C])([C][C][C])OO[C]1[C];199.0936:[C]([C])C1([C])[C][C]([C])[C]([C]C(=O)[O])OO1;199.17:[C]([C])[C][C]C1([C][C])[C][C]([C][C])[C]OO1;209.1527:[C]([C])[C]([C][C]([C][C])[C][C][C])[C][C]C(=O)[O];245.1746:[C]([C])[C]1[C]C([C][C])([C][C][C])OO[C]1[C]C(=O)[O];246.1789:[C]([C])[C][C][C]([C][C])OO[C]([C]C(=O)[O])[C][C][C] 258.183109312 CNP0077923 C14H26O4 55.0539:[C4H8-H]+;67.0522:[C5H8-H]+;69.0694:[C5H9]+;81.0704:[C6H11-2H]+;83.0492:[C5H8O-H]+;83.0853:[C6H11]+;85.0646:[C5H9O]+;95.0854:[C7H13-2H]+;97.0642:[C6H11O-2H]+;97.1005:[C7H14-H]+;101.0595:[C5H9O2]+;109.0998:[C8H15-2H]+;111.0433:[C6H8O2-H]+;111.0804:[C7H13O-2H]+;123.1171:[C9H17-2H]+;125.0962:[C8H15O-2H]+;125.1332:[C9H17]+;129.0542:[C6H10O3-H]+;141.0514:[C7H10O3-H]+;147.0644:[C6H10O4]+H+;181.0803:[C10H15O3-2H]+;183.1749:[C12H23O]+;195.1381:[C12H21O2-2H]+;199.0936:[C10H16O4-H]+;199.17:[C12H23O2]+;209.1527:[C13H23O2-2H]+;245.1746:[C13H23O4+H]+H+;246.1789:[C13H24O4+H]+H+ UHFFFAOYSA XVBNSADIMCHWSG 454.3182960368352 55.0539_118.1;67.0522_45.4;69.0694_90.8;81.0704_199.8;83.0492_118.1;83.0853_190.7;85.0646_74.5;95.0854_90.8;97.0642_199.8;97.1005_52.7;101.0595_245.2;109.0998_118.1;111.0433_99.9;111.0804_109.0;123.1171_79.9;125.0962_43.6;125.1332_54.5;129.0542_290.6;141.0514_72.7;147.0644_127.1;181.0803_38.1;183.1749_78.1;195.1381_109.0;199.0936_47.2;199.17_109.0;209.1527_40.9;245.1746_399.6;246.1789_44.5 28 57 1058 1058_CNP0077923 0.41005116052603907 0.7271083402852423 InChI=1S/C14H26O4/c1-9(2)12-6-5-10(3)7-13(12)18-14(16)17-8-11(4)15/h9-13,15H,5-8H2,1-4H3 796.0;1244.0;796.0;1244.0;1256.0;796.0;1056.0;808.0;1256.0;708.0;1156.0;1244.0;1256.0;808.0;808.0;1256.0;708.0;1044.0;1244.0;696.0;1103.0;1103.0;1291.0;796.0;1191.0;448.0;796.0 2 55.0539:[C]([C])([C])[C];67.0522:[C]([C])[C][C][C];69.0694:[C]([C])([C])[C][C];81.0704:[C]([C][C]([C])[C])[C];83.0492:[C]([C])([C])[C][C][O];83.0853:[C]([C])[C][C]([C])[C];85.0646:[C]([C])([C])[C][C][O];95.0854:[C]1[C][C]([C])[C][C][C]1;97.0642:[C]([C])([C])[C]([C])[C][O];97.1005:[C]1[C][C]([C])[C][C][C]1;101.0595:[C]([C])[C][C]O[C]=O;109.0998:[C]([C][C]([C])[C])[C][C][C];111.0433:[C]([C])([C])[C][C]O[C]=O;111.0804:[C]1[C][C]([C])[C][C]([C]1)[O];123.1171:[C]1[C][C]([C])[C][C][C]1[C][C];125.0962:[C]([C])[C]([C]([C])[C])[C]([C])[O];125.1332:[C]1[C][C]([C])[C][C][C]1[C][C];129.0542:[C]([C])[C][C]OC(=O)O[C];141.0514:[C]([C])([C])[C][C]OC(=O)O[C];147.0644:[C]([C])([C]OC(=O)O[C][C])[O];167.1426:[C]1[C][C]([C])[C][C]([C]1[C]([C])[C])O[C];168.1462:[C]1[C][C]([C])[C][C]([C]1[C]([C])[C])O[C];195.1381:[C]1[C][C]([C])[C][C]([C]1[C]([C])[C])O[C]O[C];199.0936:[C]1[C][C][C][C]([C]1)OC(=O)O[C][C]([C])[O];199.17:[C]1[C][C]([C])[C][C]([C]1[C]([C])[C])O[C]O[C];245.1746:[C]1[C][C]([C])[C][C]([C]1[C][C])OC(=O)O[C][C]([C])[O];246.1789:[C]([C])([C])[C]([C])[C]([C][C][C])OC(=O)O[C][C]([C])[O] 258.183109312 CNP0166855 C14H26O4 55.0539:[C4H8-H]+;67.0522:[C5H9-2H]+;69.0694:[C5H10-H]+;81.0704:[C6H11-2H]+;83.0492:[C5H9O-2H]+;83.0853:[C6H12-H]+;85.0646:[C5H9O]+;95.0854:[C7H12-H]+;97.0642:[C6H11O-2H]+;97.1005:[C7H12]+H+;101.0595:[C5H7O2+H]+H+;109.0998:[C8H15-2H]+;111.0433:[C6H9O2-2H]+;111.0804:[C7H12O-H]+;123.1171:[C9H16-H]+;125.0962:[C8H15O-2H]+;125.1332:[C9H16]+H+;129.0542:[C6H9O3]+;141.0514:[C7H11O3-2H]+;147.0644:[C6H10O4]+H+;167.1426:[C11H19O]+;168.1462:[C11H19O]+H+;195.1381:[C12H21O2-2H]+;199.0936:[C10H16O4-H]+;199.17:[C12H21O2+H]+H+;245.1746:[C13H23O4+H]+H+;246.1789:[C13H24O4+H]+H+ UHFFFAOYSA FLYJSXDJKBHQAU 446.2448997483703 55.0539_118.1;67.0522_45.4;69.0694_90.8;81.0704_199.8;83.0492_118.1;83.0853_190.7;85.0646_74.5;95.0854_90.8;97.0642_199.8;97.1005_52.7;101.0595_245.2;109.0998_118.1;111.0433_99.9;111.0804_109.0;123.1171_79.9;125.0962_43.6;125.1332_54.5;129.0542_290.6;141.0514_72.7;147.0644_127.1;167.1426_617.6;168.1462_71.7;195.1381_109.0;199.0936_47.2;199.17_109.0;245.1746_399.6;246.1789_44.5 27 57 1058 1058_CNP0166855 0.44192108540026653 0.7116442040619874 InChI=1S/C14H26O4/c1-8(2)9-4-7-14(18)10(15)5-6-13(3,17)12(16)11(9)14/h8-12,15-18H,4-7H2,1-3H3 796.0;1244.0;796.0;1044.0;796.0;1056.0;1592.0;1592.0;1392.0;796.0;1056.0;1156.0;1244.0;1044.0;796.0;1492.0;1244.0;1056.0;1156.0;1592.0;1056.0;796.0;1044.0;1056.0;448.0;796.0 2 55.0539:[C]([C])([C])[C];67.0522:[C][C][C][C][C];69.0694:[C]([C])([C])[C][C];83.0492:[C]1[C][C][C][C]1[O];83.0853:[C][C][C][C]([C])[C];85.0646:[C]([C])C([C])([C])[O];95.0854:[C][C][C]([C]([C])[C])[C];97.0642:[C]([C])([C])[C][C][C][O];97.1005:[C][C][C]([C]([C])[C])[C];101.0595:[C]([C])C([C])([C][O])[O];107.0851:[C]1[C][C]([C]([C])[C])[C][C]1;109.0998:[C]1[C][C]([C]([C])[C])[C][C]1;111.0433:[C]1[C][C][C]C1([C][O])[O];111.0804:[C]1[C][C]([C][C])[C][C]1[O];125.0962:[C]1[C][C]([C]([C])[C])[C][C]1[O];129.0542:[C]([C][C]([C])[O])([C]([C])[O])[O];141.0514:[C]1[C][C][C]([C][O])C1([C][O])[O];167.1426:[C][C][C]C1([C][C][C]([C]([C])[C])[C]1)[O];168.1462:[C][C][C]C1([C][C][C]([C]([C])[C])[C]1)[O];178.1307:[C]([C][C]([C]([C])[O])[O])C([C])([C][O])[O];195.1381:[C]1[C][C]([C]([C])[C])[C]([C]C([C])([C])[O])[C]1[O];199.0936:[C]1[C][C](C2([C][C][C][C]2[C]([C]1[O])[O])[O])[O];199.17:[C]([C])C([C])([C]([C][C]([C][C])[C]([C])[C])[O])[O];209.1527:[C]([C])C([C])([C][C]1[C]([C][C][C]1[O])[C]([C])[C])[O];245.1746:[C]1[C][C](C2([C][C][C]([C][C])[C]2[C](C1([C])[O])[O])[O])[O];246.1789:[C]1[C][C]([C]([C])[C])[C]([C](C([C])([C])[O])[O])C1([C][O])[O] 258.183109312 CNP0113357 C14H26O4 55.0539:[C4H8-H]+;67.0522:[C5H9-2H]+;69.0694:[C5H10-H]+;83.0492:[C5H7O]+;83.0853:[C6H12-H]+;85.0646:[C5H8O]+H+;95.0854:[C7H13-2H]+;97.0642:[C6H11O-2H]+;97.1005:[C7H13]+;101.0595:[C5H10O2-H]+;107.0851:[C8H11]+;109.0998:[C8H11+H]+H+;111.0433:[C6H9O2-2H]+;111.0804:[C7H11O]+;125.0962:[C8H14O-H]+;129.0542:[C6H10O3-H]+;141.0514:[C7H11O3-2H]+;167.1426:[C11H18O]+H+;168.1462:[C11H18O+H]+H+;178.1307:[C8H15O4+2H]+H+;195.1381:[C12H19O2]+;199.0936:[C10H16O4-H]+;199.17:[C12H23O2]+;209.1527:[C13H21O2]+;245.1746:[C13H23O4+H]+H+;246.1789:[C13H24O4+H]+H+ UHFFFAOYSA LLPFSRAEGGPMHE 436.7541656496053 55.0539_118.1;67.0522_45.4;69.0694_90.8;83.0492_118.1;83.0853_190.7;85.0646_74.5;95.0854_90.8;97.0642_199.8;97.1005_52.7;101.0595_245.2;107.0851_127.1;109.0998_118.1;111.0433_99.9;111.0804_109.0;125.0962_43.6;129.0542_290.6;141.0514_72.7;167.1426_617.6;168.1462_71.7;178.1307_46.3;195.1381_109.0;199.0936_47.2;199.17_109.0;209.1527_40.9;245.1746_399.6;246.1789_44.5 26 57 1058 1058_CNP0113357 0.4037855222132286 0.68309846702775 InChI=1S/C14H26O4/c1-9(12(15)16-7)10-8-11(13(2,3)4)18-14(5,6)17-10/h9-11H,8H2,1-7H3 1056.0;1256.0;808.0;1068.0;808.0;1563.0;808.0;1463.0;1268.0;1256.0;1068.0;708.0;1068.0;1268.0;1256.0;348.0;1268.0;1203.0;448.0;796.0;1256.0;1068.0;808.0;1168.0 2 55.0539:[C]([C])[C][C];67.0522:[C]([C])[C]([C])[C];69.0694:C([C])([C])([C])[C];83.0492:[C]([C])([C][C])[C]=O;83.0853:[C]([C])C([C])([C])[C];85.0646:C([C])([C])([C])[C][O];95.0854:[C][C][C]C([C])([C])[C];97.0642:[C]([C])[C]O[C]([C])[C];97.1005:[C][C][C]C([C])([C])[C];101.0595:[C]([C])([C])C(=O)O[C];111.0804:[C]([C])([C])[C]O[C]([C])[C];123.1171:[C]([C])[C][C][C]C([C])([C])[C];125.0962:[C]([C])([C]([C])[C])O[C]([C])[C];125.1332:[C]([C])[C][C][C]C([C])([C])[C];129.0542:[C]([C])([C]([C])[O])C(=O)O[C];141.0514:[C]([C])([C]OC([C])([C])[O])[C]=O;167.1426:[C]([C])([C][C][C]C([C])([C])[C])[C]O[C];168.1462:[C]([C])([C][C][C]C([C])([C])[C])[C]O[C];183.1749:[C]([C])[C][C][C](C([C])([C])[C])O[C]([C])[C];199.0936:[C]([C][C](C([C])([C])[C])[O])([C]C(=O)O[C])[O];199.17:[C]([C])[C]1[C][C](C([C])([C])[C])OC([C])([C])O1;209.1527:[C]([C])([C]1[C][C](C([C])([C])[C])OC([C])([C])O1)[C];245.1746:[C]1([C][C](C([C])([C])[C])OC([C])([C])O1)[C]C(=O)O[C];246.1789:[C]([C])([C]OC([C])([C])O[C]C([C])([C])[C])C(=O)O[C] 258.183109312 CNP0338038 C14H26O4 55.0539:[C4H7]+;67.0522:[C5H9-2H]+;69.0694:[C5H10-H]+;83.0492:[C5H6O]+H+;83.0853:[C6H12-H]+;85.0646:[C5H10O-H]+;95.0854:[C7H13-2H]+;97.0642:[C6H11O-2H]+;97.1005:[C7H13]+;101.0595:[C5H8O2]+H+;111.0804:[C7H13O-2H]+;123.1171:[C9H17-2H]+;125.0962:[C8H15O-2H]+;125.1332:[C9H17]+;129.0542:[C6H10O3-H]+;141.0514:[C7H10O3-H]+;167.1426:[C11H20O-H]+;168.1462:[C11H20O]+;183.1749:[C12H23O]+;199.0936:[C10H17O4-2H]+;199.17:[C12H23O2]+;209.1527:[C13H22O2-H]+;245.1746:[C13H23O4+H]+H+;246.1789:[C13H24O4+H]+H+ UHFFFAOYSA ZWYLABZMMQLCDW 419.2349200911108 55.0539_118.1;67.0522_45.4;69.0694_90.8;83.0492_118.1;83.0853_190.7;85.0646_74.5;95.0854_90.8;97.0642_199.8;97.1005_52.7;101.0595_245.2;111.0804_109.0;123.1171_79.9;125.0962_43.6;125.1332_54.5;129.0542_290.6;141.0514_72.7;167.1426_617.6;168.1462_71.7;183.1749_78.1;199.0936_47.2;199.17_109.0;209.1527_40.9;245.1746_399.6;246.1789_44.5 24 57 1058 1058_CNP0338038 0.4507167855875795 0.6496078349387343 InChI=1S/C14H26O4/c1-17-13(15)11-9-7-5-3-4-6-8-10-12-14(16)18-2/h3-12H2,1-2H3 796.0;796.0;708.0;796.0;708.0;808.0;708.0;708.0;796.0;348.0;1091.0;720.0;708.0;348.0;1203.0;460.0;708.0;796.0 2 55.0539:[C]([C])[C][C];69.0694:[C]([C])[C][C][C];83.0492:[C]([C])[C][C][C]=O;83.0853:[C]([C])[C][C][C][C];85.0646:[C]([C])[C][C][C]=O;97.0642:[C]([C])[C][C][C][C]=O;97.1005:[C]([C][C])[C][C][C][C];101.0595:[C]([C])[C]C(=O)O[C];111.0804:[C]([C])[C][C][C][C][C]=O;125.0962:[C]([C][C])[C][C][C][C][C]=O;125.1332:[C]([C][C][C][C])[C][C][C][C];167.1426:[C]([C][C][C][C][C])[C][C][C][C][C]=O;168.1462:[C]([C][C][C][C][C])[C][C][C][C][C]=O;183.1749:[C]([C][C][C][C][C])[C][C][C][C][C]O[C];195.1381:[C]([C][C][C][C][C][C]=O)[C][C][C][C][C]=O;199.17:[C]([C][C][C][C][C])[C][C][C][C]C(=O)O[C];209.1527:[C]([C][C][C][C][C][C])[C][C][C][C]C(=O)O[C];245.1746:[C]([C][C][C][C][C]C(=O)[O])[C][C][C][C]C(=O)O[C] 258.183109312 CNP0167373 C14H26O4 55.0539:[C4H8-H]+;69.0694:[C5H10-H]+;83.0492:[C5H7O]+;83.0853:[C6H12-H]+;85.0646:[C5H7O+H]+H+;97.0642:[C6H9O]+;97.1005:[C7H14-H]+;101.0595:[C5H9O2]+;111.0804:[C7H11O]+;125.0962:[C8H13O]+;125.1332:[C9H18-H]+;167.1426:[C11H19O]+;168.1462:[C11H19O]+H+;183.1749:[C12H23O]+;195.1381:[C12H18O2]+H+;199.17:[C12H23O2]+;209.1527:[C13H22O2-H]+;245.1746:[C13H23O4+H]+H+ UHFFFAOYSA IZMOTZDBVPMOFE 398.6808665463399 55.0539_118.1;69.0694_90.8;83.0492_118.1;83.0853_190.7;85.0646_74.5;97.0642_199.8;97.1005_52.7;101.0595_245.2;111.0804_109.0;125.0962_43.6;125.1332_54.5;167.1426_617.6;168.1462_71.7;183.1749_78.1;195.1381_109.0;199.17_109.0;209.1527_40.9;245.1746_399.6 18 57 1058 1058_CNP0167373 1.0 0.6367120725756013 InChI=1S/C17H23NO/c1-18-9-8-17-7-3-2-4-14(17)16(18)10-12-5-6-13(19)11-15(12)17/h5-6,11,14,16,19H,2-4,7-10H2,1H3/p+1 796.0;1449.0;1349.0;2020.0;1392.0;2020.0;1349.0;1256.0;1920.0;1392.0;1349.0;1920.0;1349.0;1406.0;1306.0;1506.0;1977.0;1877.0;1201.0;1101.0;1877.0;2034.0;2020.0;1729.0;1349.0;1392.0;1201.0;405.0;753.0 2 55.0539:[C]([C][C])[C];67.0522:[C]([C])[C][C][C];69.0694:[C]([C])[C][C][C];79.0536:[c][c]c([C])[c][c];81.0704:[C]([C])[C][C][C][C];83.0492:[c]([c][c][C])[c][O];83.0853:[C]([C])[C][C][C][C];91.0545:[c]1[c]c([C])[c][c][c]1;93.0696:[C]1[C][C][C][C]([C]1)[c];95.0854:[C]([C])[C][C]([C][C])[C];97.1005:[C]([C][C][C][C][C])[C];107.0851:[C]1[C][C][C]C([C]1)([C])[c];109.0998:[C]([C])[C][C]([C][C])[C][C];121.1007:[C]1[C][C][C]([C])[C]([C]1)[C][C];123.1171:[C]1[C][C][C]([C])[C]([C]1)[C][C];125.1332:[C]1[C][C][C]([C])[C]([C]1)[C][C];131.0833:[C]1[C][C][C]2[C][C][c][c][C]2[C]1;133.1025:[C]1[C][C][C]2[C][C][c][c][C]2[C]1;135.1157:[C]1[C][C][C]2[C][N+][C][C][C]2[C]1;150.1335:[C]1[C][C][C]2[C]([C])[N+][C][C][C]2[C]1;159.1173:[C]1[C][C][C]2[C][C]c([c])c([c])[C]2[C]1;163.1488:[C]1[C][C][C]2[C][C][c][c]C2([C]1)[C][C];167.1426:[c]([c][c][C][C][N+]([C])[C][C])c([c])[O];173.1308:[C]1[C][C][C]2[C]3[C][c][c]C2([C]1)[C][C][N+]3;177.127:[c]1[c]c([C][C]([C][C])[N+][C])[c][c]c1[O];178.1307:[c]1[c]c([C][C][N+]([C])[C][C])[c][c]c1[O];199.0936:[c]1[c]c2[C][C]3[C]([C])[C]([C][C][N+]3)c2[c]c1[O];245.1746:[C]1[C][C][C]2[C]3[C]c4[c][c]c([c]c4C2([C]1)[C][C][N+]3)[O];246.1789:[C]1[C][C][C]2[C]([C]c3[c][c]c([c]c3C2([C]1)[C])[O])[N+][C] 258.18524080809 CNP0079990 C17H24NO+ 55.0539:[C4H8-H]+;67.0522:[C5H8-H]+;69.0694:[C5H8]+H+;79.0536:[C6H5+H]+H+;81.0704:[C6H9]+;83.0492:[C5H5O+H]+H+;83.0853:[C6H10]+H+;91.0545:[C7H4+2H]+H+;93.0696:[C7H9]+;95.0854:[C7H11]+;97.1005:[C7H12]+H+;107.0851:[C8H11]+;109.0998:[C8H13]+;121.1007:[C9H14-H]+;123.1171:[C9H14]+H+;125.1332:[C9H14+2H]+H+;131.0833:[C10H12-H]+;133.1025:[C10H12]+H+;135.1157:[C9H15N-2H]+;150.1335:[C10H17N-H]+;159.1173:[C12H14]+H+;163.1488:[C12H16+2H]+H+;167.1426:[C10H15NO+H]+H+;173.1308:[C12H17N-2H]+;177.127:[C11H14NO]+H+;178.1307:[C11H15NO]+H+;199.0936:[C13H15NO-2H]+;245.1746:[C16H21NO+H]+H+;246.1789:[C16H22NO+H]+H+ UHFFFAOYSA JAQUASYNZVUNQP 390.7664088732817 55.0539_118.1;67.0522_45.4;69.0694_90.8;79.0536_136.2;81.0704_199.8;83.0492_118.1;83.0853_190.7;91.0545_70.8;93.0696_127.1;95.0854_90.8;97.1005_52.7;107.0851_127.1;109.0998_118.1;121.1007_50.0;123.1171_79.9;125.1332_54.5;131.0833_48.1;133.1025_39.1;135.1157_99.9;150.1335_118.1;159.1173_236.1;163.1488_55.4;167.1426_617.6;173.1308_36.3;177.127_65.4;178.1307_46.3;199.0936_47.2;245.1746_399.6;246.1789_44.5 29 57 1058 1058_CNP0079990 0.3331878938722687 0.5358235528572157 InChI=1S/C14H26O4/c1-3-17-13(15)11-9-7-5-6-8-10-12-14(16)18-4-2/h3-12H2,1-2H3 796.0;796.0;808.0;796.0;1291.0;708.0;1191.0;808.0;796.0;348.0;1303.0;808.0;820.0;1203.0;448.0;808.0 2 55.0539:[C]([C])[C][C];69.0694:[C]([C])[C][C][C];83.0492:[C]([C])[C][C][C]=O;83.0853:[C]([C][C])[C][C][C];85.0646:[C]([C])[C][C][C]=O;97.0642:[C]([C])[C][C][C][C]=O;97.1005:[C]([C][C][C])[C][C][C];101.0595:[C]([C])OC([C][C])=O;111.0804:[C]([C][C])[C][C][C][C]=O;125.0962:[C]([C][C][C])[C][C][C][C]=O;167.1426:[C]([C])O[C][C][C][C][C][C][C][C][C];168.1462:[C]([C])O[C][C][C][C][C][C][C][C][C];195.1381:[C]([C])OC([C][C][C][C][C][C][C][C][C])=O;199.0936:[C]([C][C][C][C]C(=O)[O])[C][C][C]C(=O)[O];199.17:[C]([C])OC([C][C][C][C][C][C][C][C][C])=O;245.1746:[C]([C])OC([C][C][C][C][C][C][C][C]C(=O)O[C])=O 258.183109312 CNP0293960 C14H26O4 55.0539:[C4H8-H]+;69.0694:[C5H10-H]+;83.0492:[C5H8O-H]+;83.0853:[C6H12-H]+;85.0646:[C5H8O]+H+;97.0642:[C6H10O-H]+;97.1005:[C7H14-H]+;101.0595:[C5H9O2]+;111.0804:[C7H12O-H]+;125.0962:[C8H14O-H]+;167.1426:[C11H21O-2H]+;168.1462:[C11H21O-H]+;195.1381:[C12H21O2-2H]+;199.0936:[C10H16O4-H]+;199.17:[C12H21O2+H]+H+;245.1746:[C13H23O4+H]+H+ UHFFFAOYSA ONKUXPIBXRRIDU 328.8485558201441 55.0539_118.1;69.0694_90.8;83.0492_118.1;83.0853_190.7;85.0646_74.5;97.0642_199.8;97.1005_52.7;101.0595_245.2;111.0804_109.0;125.0962_43.6;167.1426_617.6;168.1462_71.7;195.1381_109.0;199.0936_47.2;199.17_109.0;245.1746_399.6 16 57 1058 1058_CNP0293960 0.8549895156722417 0.4264698275960883 InChI=1S/C14H26O4/c1-3-5-11-17-13(15)9-7-8-10-14(16)18-12-6-4-2/h3-12H2,1-2H3 796.0;920.0;808.0;708.0;1291.0;348.0;820.0;796.0;1291.0;448.0;1291.0;720.0;808.0 2 55.0539:[C]([C][C])[C];83.0492:[C]([C][C])[C][C]=O;85.0646:[C]([C][C])[C][C]=O;97.0642:[C]([C])[C][C]O[C][C];101.0595:[C]([C])[C][C]O[C]=O;111.0433:[C]([C][C][C]=O)[C][C]=O;111.0804:[C]([C])[C][C]O[C][C][C];125.0962:[C]([C])[C][C]O[C][C][C][C];129.0542:[C]([C][C]C(=O)[O])[C][C]=O;141.0514:[C]([C][C]C(=O)O[C])[C][C]=O;147.0644:[C]([C][C]C(=O)[O])[C]C(=O)[O];199.0936:[C]([C])[C]OC([C][C][C][C]C(=O)O[C])=O;245.1746:[C]([C])[C][C]OC([C][C][C][C]C(=O)O[C][C][C])=O 258.183109312 CNP0050189 C14H26O4 55.0539:[C4H8-H]+;83.0492:[C5H8O-H]+;85.0646:[C5H8O]+H+;97.0642:[C6H11O-2H]+;101.0595:[C5H9O2]+;111.0433:[C6H8O2-H]+;111.0804:[C7H13O-2H]+;125.0962:[C8H15O-2H]+;129.0542:[C6H8O3]+H+;141.0514:[C7H10O3-H]+;147.0644:[C6H8O4+2H]+H+;199.0936:[C10H16O4-H]+;245.1746:[C13H23O4+H]+H+ UHFFFAOYSA XTJFFFGAUHQWII 261.7353906113403 55.0539_118.1;83.0492_118.1;85.0646_74.5;97.0642_199.8;101.0595_245.2;111.0433_99.9;111.0804_109.0;125.0962_43.6;129.0542_290.6;141.0514_72.7;147.0644_127.1;199.0936_47.2;245.1746_399.6 13 57 1058 1058_CNP0050189 0.5635619513061848 0.4264698275960883 InChI=1S/C14H26O4/c1-11(2)9-17-13(15)7-5-6-8-14(16)18-10-12(3)4/h11-12H,5-10H2,1-4H3 796.0;920.0;808.0;708.0;1291.0;348.0;820.0;1291.0;796.0;448.0;1291.0;720.0;808.0 2 55.0539:[C]([C][C])[C];83.0492:[C]([C][C])[C][C]=O;85.0646:[C]([C][C])[C][C]=O;97.0642:[C]([C])([C])[C]O[C][C];101.0595:[C]([C])([C])[C]O[C]=O;111.0433:[C]([C][C][C]=O)[C][C]=O;111.0804:[C]([C])[C]O[C][C]([C])[C];125.0962:[C]([C])[C][C]O[C][C]([C])[C];129.0542:[C]([C][C]C(=O)[O])[C][C]=O;141.0514:[C]([C][C]C(=O)O[C])[C][C]=O;147.0644:[C]([C][C]C(=O)[O])[C]C(=O)[O];199.0936:[C]([C][C]C(=O)O[C][C][C])[C]C(=O)O[C];245.1746:[C]([C][C]C(=O)O[C][C][C])[C]C(=O)O[C][C]([C])[C] 258.183109312 CNP0401449 C14H26O4 55.0539:[C4H8-H]+;83.0492:[C5H8O-H]+;85.0646:[C5H8O]+H+;97.0642:[C6H11O-2H]+;101.0595:[C5H9O2]+;111.0433:[C6H8O2-H]+;111.0804:[C7H13O-2H]+;125.0962:[C8H15O-2H]+;129.0542:[C6H8O3]+H+;141.0514:[C7H10O3-H]+;147.0644:[C6H8O4+2H]+H+;199.0936:[C10H16O4-H]+;245.1746:[C13H23O4+H]+H+ UHFFFAOYSA RDOFJDLLWVCMRU 261.7353906113403 55.0539_118.1;83.0492_118.1;85.0646_74.5;97.0642_199.8;101.0595_245.2;111.0433_99.9;111.0804_109.0;125.0962_43.6;129.0542_290.6;141.0514_72.7;147.0644_127.1;199.0936_47.2;245.1746_399.6 13 57 1058 1058_CNP0401449 0.5828892355104537 1.0 InChI=1S/C11H20O3/c1-14-11(13)9-7-5-3-2-4-6-8-10-12/h6,8,12H,2-5,7,9-10H2,1H3 796.0;896.0;696.0;796.0;348.0;796.0;696.0;708.0;708.0;1072.0;708.0;1172.0;1103.0 2 69.0697:[C]([C])[C][C][C];79.0545:[C]([C][C][C]=[C])[C];81.0697:[C]([C][C][C]=[C])[C];83.0845:[C]([C][C])[C][C][C];85.0631:[C]([C])[C]=[C][C][O];94.0766:[C]([C][C][C]=[C])[C][C];95.0856:[C]([C][C][C]=[C])[C][C];109.1012:[C]([C][C][C]=[C][C])[C][C];111.0798:[C]([C][C])[C][C][C][C]=O;123.0798:[C]([C][C][C])[C][C][C][C]=O;123.1157:[C]([C][C][C]=[C][C])[C][C][C];139.0756:[C]([C][C][C])[C][C][C]C(=O)[O];167.143:[C]([C][C][C]=[C][C])[C][C][C][C]O[C] 200.1412445 CNP0286839 C11H20O3 69.0697:[C5H10-H]+;79.0545:[C6H9-2H]+;81.0697:[C6H9]+;83.0845:[C6H12-H]+;85.0631:[C5H9O]+;94.0766:[C7H11-H]+;95.0856:[C7H11]+;109.1012:[C8H13]+;111.0798:[C7H11O]+;123.0798:[C8H12O-H]+;123.1157:[C9H15]+;139.0756:[C8H13O2-2H]+;167.143:[C11H19O]+ UHFFFAOYSA YFYDEZMIUOGZLE 442.4453550462193 69.0697_506.2;79.0545_266.4;81.0697_512.8;83.0845_359.6;85.0631_639.4;94.0766_306.4;95.0856_999.0;109.1012_519.5;111.0798_326.3;123.0798_299.7;123.1157_486.2;139.0756_386.3;167.143_366.3 13 32 806 806_CNP0286839 1.0 0.9443602603947596 InChI=1S/C11H20O3/c1-14-11(13)9-7-5-3-2-4-6-8-10-12/h7,9,12H,2-6,8,10H2,1H3 796.0;696.0;808.0;796.0;696.0;708.0;708.0;1191.0;896.0;796.0;808.0;1103.0 2 69.0697:[C]([C])[C][C]=[C];81.0697:[C]([C][C])[C][C]=[C];83.0845:[C]([C][C])[C][C]=[C];85.0631:[C]([C])=[C][C]O[C];94.0766:[C]([C][C][C])[C][C]=[C];95.0856:[C]([C][C][C])[C][C]=[C];109.1012:[C]([C][C][C][C])[C][C]=[C];111.0798:[C]([C][C])[C][C]=[C][C]=O;123.0798:[C]([C][C][C])[C][C]=[C][C]=O;123.1157:[C]([C][C][C][C][C])[C][C]=[C];139.0756:[C]([C][C][C])[C][C]=[C]C(=O)[O];167.143:[C]([C][C][C][C][C])[C][C]=[C][C]O[C] 200.1412445 CNP0218428 C11H20O3 69.0697:[C5H8]+H+;81.0697:[C6H10-H]+;83.0845:[C6H10]+H+;85.0631:[C5H7O+H]+H+;94.0766:[C7H12-2H]+;95.0856:[C7H12-H]+;109.1012:[C8H14-H]+;111.0798:[C7H9O+H]+H+;123.0798:[C8H11O]+;123.1157:[C9H15]+;139.0756:[C8H12O2-H]+;167.143:[C11H19O]+ UHFFFAOYSA UWJQRRLFMAEIOB 417.8278107018995 69.0697_506.2;81.0697_512.8;83.0845_359.6;85.0631_639.4;94.0766_306.4;95.0856_999.0;109.1012_519.5;111.0798_326.3;123.0798_299.7;123.1157_486.2;139.0756_386.3;167.143_366.3 12 32 806 806_CNP0218428 0.9430255734950711 0.9435840274946492 InChI=1S/C11H20O3/c1-9(7-8-12)5-4-6-10(2)11(13)14-3/h6,9,12H,4-5,7-8H2,1-3H3 796.0;696.0;1091.0;908.0;708.0;708.0;708.0;796.0;896.0;796.0;796.0;1103.0 2 69.0697:[C]([C])[C]([C])[C];81.0697:[C]([C])[C]([C])[C][C];83.0845:[C]([C])[C]([C])[C][C];85.0631:[C]([C])[C][C][C][O];94.0766:[C]([C][C]=[C][C])[C][C];95.0856:[C]([C][C]=[C][C])[C][C];109.1012:[C]([C][C]=[C][C])[C]([C])[C];111.0798:[C][C][C]=C([C])[C]O[C];123.0798:[C]([C][C]=C([C])[C]=O)[C][C];123.1157:[C]([C][C]=[C][C])[C]([C])[C][C];139.0756:[C]([C][C]=C([C])C(=O)O[C])[C];167.143:[C]([C][C]=C([C])[C]O[C])[C]([C])[C][C] 200.1412445 CNP0251925 C11H20O3 69.0697:[C5H9]+;81.0697:[C6H11-2H]+;83.0845:[C6H11]+;85.0631:[C5H10O-H]+;94.0766:[C7H12-2H]+;95.0856:[C7H12-H]+;109.1012:[C8H14-H]+;111.0798:[C7H11O]+;123.0798:[C8H11O]+;123.1157:[C9H15]+;139.0756:[C8H12O2-H]+;167.143:[C11H19O]+ UHFFFAOYSA MOBABZAVADBVLY 417.4843700608116 69.0697_506.2;81.0697_512.8;83.0845_359.6;85.0631_639.4;94.0766_306.4;95.0856_999.0;109.1012_519.5;111.0798_326.3;123.0798_299.7;123.1157_486.2;139.0756_386.3;167.143_366.3 12 32 806 806_CNP0251925 0.8985199274906823 0.9283239661398528 InChI=1S/C11H20O3/c1-2-10(12)8-6-4-3-5-7-9-11(13)14/h2,10,12H,1,3-9H2,(H,13,14) 708.0;708.0;696.0;908.0;708.0;696.0;808.0;708.0;348.0;808.0;708.0;920.0 2 69.0697:[C][C][C][C][C];79.0545:[C](=[C])[C][C][C][C];81.0697:[C](=[C])[C][C][C][C];83.0845:[C]([C][C][C][C])[C];85.0631:[C](=[C])[C]([C][C])[O];94.0766:[C](=[C])[C][C][C][C][C];95.0856:[C](=[C])[C][C][C][C][C];109.1012:[C](=[C])[C][C][C][C][C][C];111.0798:[C]([C][C][C][C][C]=O)[C];123.0798:[C]([C][C][C][C][C]=O)[C][C];123.1157:[C](=[C])[C][C][C][C][C][C][C];167.143:[C](=[C])[C][C][C][C][C][C][C][C][C]=O 200.1412445 CNP0388665 C11H20O3 69.0697:[C5H9]+;79.0545:[C6H9-2H]+;81.0697:[C6H9]+;83.0845:[C6H11]+;85.0631:[C5H9O]+;94.0766:[C7H11-H]+;95.0856:[C7H11]+;109.1012:[C8H13]+;111.0798:[C7H11O]+;123.0798:[C8H12O-H]+;123.1157:[C9H15]+;167.143:[C11H16O+2H]+H+ UHFFFAOYSA CJUFNYIRKDOQMC 410.7326267966616 69.0697_506.2;79.0545_266.4;81.0697_512.8;83.0845_359.6;85.0631_639.4;94.0766_306.4;95.0856_999.0;109.1012_519.5;111.0798_326.3;123.0798_299.7;123.1157_486.2;167.143_366.3 12 32 806 806_CNP0388665 0.8562106722299054 0.9275858632864586 InChI=1S/C11H20O3/c12-10-8-6-4-2-1-3-5-7-9-11(13)14/h6,8,12H,1-5,7,9-10H2,(H,13,14) 696.0;696.0;708.0;896.0;696.0;696.0;908.0;696.0;348.0;796.0;696.0;920.0 2 69.0697:[C]([C])[C][C][C];79.0545:[C]([C][C])[C][C]=[C];81.0697:[C]([C][C])[C][C]=[C];83.0845:[C][C][C][C][C][C];85.0631:[C]([C])[C]=[C][C][O];94.0766:[C]([C][C][C])[C][C]=[C];95.0856:[C]([C][C][C])[C][C]=[C];109.1012:[C]([C][C][C][C])[C][C]=[C];111.0798:[C][C][C][C][C][C][C]=O;123.0798:[C]([C][C][C][C][C][C]=O)[C];123.1157:[C]([C][C][C][C][C])[C][C]=[C];167.143:[C]([C][C][C][C][C][C]=O)[C][C]=[C][C] 200.1412445 CNP0273167 C11H20O3 69.0697:[C5H9]+;79.0545:[C6H9-2H]+;81.0697:[C6H9]+;83.0845:[C6H11]+;85.0631:[C5H9O]+;94.0766:[C7H11-H]+;95.0856:[C7H11]+;109.1012:[C8H13]+;111.0798:[C7H11O]+;123.0798:[C8H13O-2H]+;123.1157:[C9H14]+H+;167.143:[C11H16O+2H]+H+ UHFFFAOYSA BPHFVCJDRAVONJ 410.4060566176311 69.0697_506.2;79.0545_266.4;81.0697_512.8;83.0845_359.6;85.0631_639.4;94.0766_306.4;95.0856_999.0;109.1012_519.5;111.0798_326.3;123.0798_299.7;123.1157_486.2;167.143_366.3 12 32 806 806_CNP0273167 0.9608370268292401 0.9182073749802782 InChI=1S/C11H20O3/c1-3-4-5-6-7-10(13)11(14)8-9(2)12/h3-6,9-14H,7-8H2,1-2H3 448.0;348.0;348.0;448.0;708.0;1060.0;808.0;808.0;796.0;908.0;920.0 2 69.0697:[C]([C])=[C][C]=[C];81.0697:[C]([C])=[C][C]=[C][C];83.0845:[C]([C])=[C][C]=[C][C];85.0631:[C]([C])=[C][C][C][O];91.0547:[C]([C])=[C][C]=[C][C][C];94.0766:[C]([C])=[C][C]=[C][C][C];95.0856:[C]([C])=[C][C]=[C][C][C];111.0798:[C]([C])=[C][C]=[C][C][C][O];123.0798:[C]([C])=[C][C]=[C][C][C][C][O];139.0756:[C](=[C])[C]=[C][C][C]([C]([C])[O])[O];167.143:[C]([C])=[C][C]=[C][C][C][C]([C][C][C])[O] 200.1412445 CNP0355160 C11H20O3 69.0697:[C5H7+H]+H+;81.0697:[C6H9]+;83.0845:[C6H9+H]+H+;85.0631:[C5H7O+H]+H+;91.0547:[C7H8-H]+;94.0766:[C7H8+H]+H+;95.0856:[C7H8+2H]+H+;111.0798:[C7H11O]+;123.0798:[C8H11O]+;139.0756:[C8H12O2-H]+;167.143:[C11H16O+2H]+H+ UHFFFAOYSA OSTNSHOKSUHSMY 406.2565880292062 69.0697_506.2;81.0697_512.8;83.0845_359.6;85.0631_639.4;91.0547_865.8;94.0766_306.4;95.0856_999.0;111.0798_326.3;123.0798_299.7;139.0756_386.3;167.143_366.3 11 32 806 806_CNP0355160 0.8217788487149577 0.8720969668395646 InChI=1S/C11H20O3/c1-11(2,14)5-3-4-8-6-9(8)7-10(12)13/h8-9,14H,3-7H2,1-2H3,(H,12,13) 1156.0;696.0;808.0;896.0;696.0;696.0;708.0;708.0;796.0;896.0;796.0;920.0 2 69.0697:[C]([C])[C]1[C][C]1;79.0545:[C]([C])[C]1[C][C]1[C];81.0697:[C]([C])[C]1[C][C]1[C];83.0845:[C]([C][C])[C]1[C][C]1;85.0631:[C][C][C][C]([C])[O];94.0766:[C]([C][C])[C]1[C][C]1[C];95.0856:[C]([C][C])[C]1[C][C]1[C];109.1012:[C]([C][C][C]([C])[C])[C][C];111.0798:[C]([C])[C]1[C][C]1[C][C]=O;123.0798:[C]([C][C])[C]1[C][C]1[C][C]=O;123.1157:[C]([C][C][C]([C])[C])[C]1[C][C]1;167.143:[C]([C][C][C]([C])[C])[C]1[C][C]1[C][C]=O 200.1412445 CNP0432624 C11H20O3 69.0697:[C5H8]+H+;79.0545:[C6H9-2H]+;81.0697:[C6H9]+;83.0845:[C6H10]+H+;85.0631:[C5H10O-H]+;94.0766:[C7H12-2H]+;95.0856:[C7H12-H]+;109.1012:[C8H14-H]+;111.0798:[C7H9O+H]+H+;123.0798:[C8H11O]+;123.1157:[C9H15]+;167.143:[C11H16O+2H]+H+ UHFFFAOYSA PBXVPNFFTUVJNS 385.85525212806215 69.0697_506.2;79.0545_266.4;81.0697_512.8;83.0845_359.6;85.0631_639.4;94.0766_306.4;95.0856_999.0;109.1012_519.5;111.0798_326.3;123.0798_299.7;123.1157_486.2;167.143_366.3 12 32 806 806_CNP0432624 0.7806386790645827 0.8567912028993977 InChI=1S/C11H20O3/c1-3-6-11(9-12)7-4-5-8-14-10(2)13/h5,8,11-12H,3-4,6-7,9H2,1-2H3 808.0;808.0;696.0;896.0;696.0;820.0;796.0;1160.0;908.0;696.0;1103.0 2 69.0697:[C]([C])[C][C][C];81.0697:[C]([C])[C][C][C][C];83.0845:[C]([C])[C][C][C][C];85.0631:[C]([C])[C]([C])[C][O];94.0766:[C]([C])[C][C][C][C][C];95.0856:[C]([C])[C][C]([C][C])[C];109.1012:[C]([C])[C][C][C][C][C]=[C];111.0798:[C]([C][C][C]([C])[C][O])=[C];123.1157:[C]([C])[C][C]([C][C][C]=[C])[C];139.0756:[C]([C][C][C][C])=[C]OC([C])=O;167.143:[C]([C])[C][C]([C][C][C]=[C]O[C][C])[C] 200.1412445 CNP0101530 C11H20O3 69.0697:[C5H9]+;81.0697:[C6H11-2H]+;83.0845:[C6H11]+;85.0631:[C5H10O-H]+;94.0766:[C7H12-2H]+;95.0856:[C7H13-2H]+;109.1012:[C8H14-H]+;111.0798:[C7H12O-H]+;123.1157:[C9H16-H]+;139.0756:[C8H11O2]+;167.143:[C11H19O]+ UHFFFAOYSA CHQVRMGUUXUWOP 379.0832879673014 69.0697_506.2;81.0697_512.8;83.0845_359.6;85.0631_639.4;94.0766_306.4;95.0856_999.0;109.1012_519.5;111.0798_326.3;123.1157_486.2;139.0756_386.3;167.143_366.3 11 32 806 806_CNP0101530 0.7361055414877986 0.8451747095303102 InChI=1S/C11H20O3/c1-2-3-4-5-7-10(12)8-6-9-11(13)14/h6,9-10,12H,2-5,7-8H2,1H3,(H,13,14) 908.0;796.0;696.0;896.0;1072.0;796.0;908.0;708.0;808.0;920.0 2 69.0697:[C]([C])[C][C][C];85.0631:[C]([C])[C][C][C][O];94.0766:[C]([C])[C][C][C][C][C];95.0856:[C]([C])[C][C][C][C][C];109.1012:[C]([C])[C][C][C][C][C][C];111.0798:[C]([C])[C][C]([C][C]=[C])[O];123.0798:[C]([C])[C][C][C]([C][C]=[C])[O];123.1157:[C]([C])[C][C][C][C][C][C][C];139.0756:[C]([C])[C][C][C][C]=[C]C(=O)[O];167.143:[C]([C])[C][C][C][C][C][C][C]=[C][C]=O 200.1412445 CNP0159289 C11H20O3 69.0697:[C5H10-H]+;85.0631:[C5H10O-H]+;94.0766:[C7H12-2H]+;95.0856:[C7H12-H]+;109.1012:[C8H15-2H]+;111.0798:[C7H11O]+;123.0798:[C8H13O-2H]+;123.1157:[C9H16-H]+;139.0756:[C8H11O2]+;167.143:[C11H16O+2H]+H+ UHFFFAOYSA MWMIRIBJWGECFI 373.94362443422335 69.0697_506.2;85.0631_639.4;94.0766_306.4;95.0856_999.0;109.1012_519.5;111.0798_326.3;123.0798_299.7;123.1157_486.2;139.0756_386.3;167.143_366.3 10 32 806 806_CNP0159289 0.9041318925555748 0.8415786805395432 InChI=1S/C11H20O3/c1-6(2)11-5-7(11)10(3,14-4)8(12)9(11)13/h6-9,12-13H,5H2,1-4H3 1256.0;796.0;1044.0;796.0;696.0;1056.0;1392.0;1056.0;708.0;1056.0;920.0;1156.0 2 69.0697:[C]([C])([C])[C][C];81.0697:[C]([C])([C])[C]1[C][C]1;83.0845:[C]([C])([C])[C]1[C][C]1;85.0631:[C]([C])([C])[C][C][O];94.0766:[C]([C])([C])C1([C][C]1)[C];95.0856:[C]([C])([C])C1([C][C]1)[C];105.0684:[C]([C])([C])[C]1[C][C]1[C][C];109.1012:[C]([C])([C])[C]1[C][C]1[C][C];111.0798:[C]([C])([C])C1([C][C]1)[C][O];123.0798:[C]([C])([C])C1([C][C]1)[C]([C])[O];139.0756:[C]12[C][C]1[C]([C]C2([C])O[C])[O];167.143:[C]([C])([C])C12[C][C]2C([C])([C][C]1)O[C] 200.1412445 CNP0177357 C11H20O3 69.0697:[C5H9]+;81.0697:[C6H10-H]+;83.0845:[C6H10]+H+;85.0631:[C5H9O]+;94.0766:[C7H10]+;95.0856:[C7H10]+H+;105.0684:[C8H10-H]+;109.1012:[C8H10+2H]+H+;111.0798:[C7H12O-H]+;123.0798:[C8H11O]+;139.0756:[C8H11O2]+;167.143:[C11H16O+2H]+H+ UHFFFAOYSA VFNPFBQSMLCPPF 372.352578110647 69.0697_506.2;81.0697_512.8;83.0845_359.6;85.0631_639.4;94.0766_306.4;95.0856_999.0;105.0684_279.7;109.1012_519.5;111.0798_326.3;123.0798_299.7;139.0756_386.3;167.143_366.3 12 32 806 806_CNP0177357 0.7267354770468537 0.7932963179075829 InChI=1S/C11H20O3/c12-10-8-6-4-2-1-3-5-7-9-11(13)14/h10H,1-9H2,(H,13,14) 896.0;696.0;708.0;896.0;696.0;908.0;896.0;348.0;896.0;1103.0 2 69.0697:[C]([C])[C][C][C];81.0697:[C][C][C][C][C][C];83.0845:[C][C][C][C][C][C];85.0631:[C]([C])[C][C][C]=O;95.0856:[C]([C][C][C][C][C])[C];109.1012:[C]([C][C][C][C][C])[C][C];111.0798:[C][C][C][C][C][C][C]=O;123.0798:[C]([C][C][C][C][C][C]=O)[C];123.1157:[C]([C][C][C][C][C])[C][C][C];167.143:[C]([C][C][C][C][C][C]=O)[C][C][C][C] 200.1412445 CNP0102682 C11H20O3 69.0697:[C5H9]+;81.0697:[C6H11-2H]+;83.0845:[C6H11]+;85.0631:[C5H9O]+;95.0856:[C7H13-2H]+;109.1012:[C8H15-2H]+;111.0798:[C7H11O]+;123.0798:[C8H13O-2H]+;123.1157:[C9H17-2H]+;167.143:[C11H18O]+H+ UHFFFAOYSA ZGPVCRPNBPLGDV 350.990271033479 69.0697_506.2;81.0697_512.8;83.0845_359.6;85.0631_639.4;95.0856_999.0;109.1012_519.5;111.0798_326.3;123.0798_299.7;123.1157_486.2;167.143_366.3 10 32 806 806_CNP0102682 0.7479655350863664 0.7924520728522091 InChI=1S/C11H20O3/c1-2-3-4-5-6-9-7-10(8-12)14-11(9)13/h9-10,12H,2-8H2,1H3 1551.0;796.0;1056.0;1244.0;1044.0;1256.0;1256.0;1056.0;1244.0;696.0;1080.0 2 69.0697:[C]([C])[C][C][C];81.0697:[C]([C])[C][C][C][C];83.0845:[C]([C])[C][C][C][C];85.0631:[C]([C])[C][C][C][O];95.0856:[C]([C])[C][C][C][C][C];109.1012:[C]([C])[C][C][C][C][C][C];111.0798:[C]([C])[C][C][C][C][C]=O;123.0798:[C]([C])[C][C][C][C]([C])[C]=O;123.1157:[C]([C])[C][C][C][C][C][C][C];139.0756:[C]([C])[C][C][C]1[C][C]OC1=O;167.143:[C]([C])[C][C][C][C][C]([C][C][C])[C]=O 200.1412445 CNP0362470 C11H20O3 69.0697:[C5H10-H]+;81.0697:[C6H11-2H]+;83.0845:[C6H11]+;85.0631:[C5H9O]+;95.0856:[C7H13-2H]+;109.1012:[C8H14-H]+;111.0798:[C7H11O]+;123.0798:[C8H13O-2H]+;123.1157:[C9H17-2H]+;139.0756:[C8H11O2]+;167.143:[C11H19O]+ UHFFFAOYSA IZAZUIQFHDAJRX 350.6167387302081 69.0697_506.2;81.0697_512.8;83.0845_359.6;85.0631_639.4;95.0856_999.0;109.1012_519.5;111.0798_326.3;123.0798_299.7;123.1157_486.2;139.0756_386.3;167.143_366.3 11 32 806 806_CNP0362470 0.7940326792810194 0.7906039300008161 InChI=1S/C11H20O3/c1-2-3-4-7-10(12)8-5-6-9-11(13)14/h2-9H2,1H3,(H,13,14) 1291.0;696.0;1291.0;896.0;1091.0;1291.0;696.0;708.0;1291.0;1103.0 2 81.0697:[C]([C])[C][C][C][C];83.0845:[C]([C])[C][C][C][C];85.0631:[C]([C])[C][C][C]=O;95.0856:[C]([C])[C][C][C][C][C];109.1012:[C]([C])[C][C][C][C][C][C];111.0798:[C]([C][C]C([C][C])=O)[C];123.0798:[C]([C])[C]C([C][C][C][C])=O;123.1157:[C]([C])[C][C][C][C][C][C][C];139.0756:[C]([C][C]C([C][C])=O)[C][C]=O;167.143:[C]([C])[C][C][C][C][C][C][C][C][C]=O 200.1412445 CNP0330201 C11H20O3 81.0697:[C6H11-2H]+;83.0845:[C6H11]+;85.0631:[C5H8O]+H+;95.0856:[C7H13-2H]+;109.1012:[C8H15-2H]+;111.0798:[C7H11O]+;123.0798:[C8H13O-2H]+;123.1157:[C9H17-2H]+;139.0756:[C8H11O2]+;167.143:[C11H18O]+H+ UHFFFAOYSA CFHSTABJNSOHHK 349.7990365101474 81.0697_512.8;83.0845_359.6;85.0631_639.4;95.0856_999.0;109.1012_519.5;111.0798_326.3;123.0798_299.7;123.1157_486.2;139.0756_386.3;167.143_366.3 10 32 806 806_CNP0330201 0.7439863111125061 0.7859467111693934 InChI=1S/C11H20O3/c1-2-9(13)10-5-7-3-4-8(6-12)11(7)14-10/h7-13H,2-6H2,1H3 696.0;1068.0;1268.0;1168.0;1056.0;1156.0;708.0;808.0;1068.0;796.0;1068.0;920.0 2 69.0697:[C]([C])[C][C][C];78.0425:[C]1[C][C][C][C]1[C];79.0545:[C]1[C][C][C][C]1[C];81.0697:[C]1[C][C]([C])[C][C]1;83.0845:[C]1[C][C]([C])[C][C]1;85.0631:[C]([C])[C]([C][C])[O];94.0766:[C]1[C][C]([C])[C][C]1[C];95.0856:[C]1[C][C]([C])[C][C]1[C];111.0798:[C]1[C][C]2[C][C]O[C]2[C]1;123.0798:[C]1[C][C]2[C][C]O[C]2[C]1[C];139.0756:[C]1[C][C]2[C][C]([C][O])O[C]2[C]1;167.143:[C]([C])[C][C]1[C][C]2[C][C][C]([C])[C]2O1 200.1412445 CNP0231836 C11H20O3 69.0697:[C5H8]+H+;78.0425:[C6H8-2H]+;79.0545:[C6H8-H]+;81.0697:[C6H9]+;83.0845:[C6H9+H]+H+;85.0631:[C5H10O-H]+;94.0766:[C7H10]+;95.0856:[C7H10]+H+;111.0798:[C7H10O]+H+;123.0798:[C8H10O]+H+;139.0756:[C8H12O2-H]+;167.143:[C11H16O+2H]+H+ UHFFFAOYSA GQMHBRPGCGHEQY 347.73847167075064 69.0697_506.2;78.0425_286.4;79.0545_266.4;81.0697_512.8;83.0845_359.6;85.0631_639.4;94.0766_306.4;95.0856_999.0;111.0798_326.3;123.0798_299.7;139.0756_386.3;167.143_366.3 12 32 806 806_CNP0231836 0.7115396569550942 0.7699958894263697 InChI=1S/C11H20O3/c1-9-10(14-9)7-5-3-2-4-6-8-11(12)13/h9-10H,2-8H2,1H3,(H,12,13) 1156.0;696.0;708.0;896.0;696.0;908.0;1268.0;348.0;896.0;1080.0 2 69.0697:[C][C][C][C][C];81.0697:[C]([C][C][C][C])[C];83.0845:[C]([C][C][C][C])[C];85.0631:[C]([C])[C]1[C]([C])O1;95.0856:[C]([C][C][C][C])[C][C];109.1012:[C]([C][C][C][C])[C][C][C];111.0798:[C]([C][C][C][C][C]=O)[C];123.0798:[C]([C][C][C][C][C]=O)[C][C];123.1157:[C]([C][C][C])[C][C][C][C][C];167.143:[C]([C][C][C][C][C]=O)[C][C][C][C][C] 200.1412445 CNP0262619 C11H20O3 69.0697:[C5H9]+;81.0697:[C6H11-2H]+;83.0845:[C6H11]+;85.0631:[C5H9O]+;95.0856:[C7H13-2H]+;109.1012:[C8H14-H]+;111.0798:[C7H11O]+;123.0798:[C8H13O-2H]+;123.1157:[C9H17-2H]+;167.143:[C11H19O]+ UHFFFAOYSA UBQWCIUBVCDWPN 340.6811046813796 69.0697_506.2;81.0697_512.8;83.0845_359.6;85.0631_639.4;95.0856_999.0;109.1012_519.5;111.0798_326.3;123.0798_299.7;123.1157_486.2;167.143_366.3 10 32 806 806_CNP0262619 0.7962806251306328 0.7128950912244819 InChI=1S/C11H20O3/c1-2-3-4-5-6-7-10(12)8-9-11(13)14/h2-9H2,1H3,(H,13,14) 1291.0;796.0;696.0;796.0;896.0;1291.0;696.0;708.0;1103.0 2 69.0697:[C]([C])[C][C][C];83.0845:[C]([C])[C][C][C][C];85.0631:[C]([C])[C][C][C]=O;109.1012:[C]([C])[C][C][C][C][C][C];111.0798:[C]([C])[C][C]C([C][C])=O;123.0798:[C]([C])[C][C][C]C([C][C])=O;123.1157:[C]([C])[C][C][C][C][C][C][C];139.0756:[C]([C])[C][C]C([C][C][C]=O)=O;167.143:[C]([C])[C][C][C][C][C][C][C][C][C]=O 200.1412445 CNP0244204 C11H20O3 69.0697:[C5H10-H]+;83.0845:[C6H12-H]+;85.0631:[C5H8O]+H+;109.1012:[C8H15-2H]+;111.0798:[C7H11O]+;123.0798:[C8H13O-2H]+;123.1157:[C9H17-2H]+;139.0756:[C8H11O2]+;167.143:[C11H18O]+H+ UHFFFAOYSA KBWRWCSRYCKEOR 315.4171217475228 69.0697_506.2;83.0845_359.6;85.0631_639.4;109.1012_519.5;111.0798_326.3;123.0798_299.7;123.1157_486.2;139.0756_386.3;167.143_366.3 9 32 806 806_CNP0244204 0.7031752052130787 0.7101635578301067 InChI=1S/C14H18N/c1-14-10-6-5-9-13(14)15(2)12-8-4-3-7-11(12)14/h3-4,7-8H,5-6,9-10H2,1-2H3/q+1 1656.0;753.0;1409.0;1309.0;1509.0;1920.0;1061.0;961.0;961.0;1920.0;1713.0;753.0;1713.0 2 69.0697:[C]([C])[C][C][C];78.0425:[c]1[c][c][c][c][c]1;79.0545:[C]1[C][C][C][C][C]1;81.0697:[C]1[C][C][C][C][C]1;83.0845:[C]1[C][C][C][C][C]1;91.0547:[c]([c][c][c][C][C])[c];94.0766:[C]1[C][C][C][C]([C])[C]1;95.0856:[C]1[C][C][C][C]([C])[C]1;105.0684:[c]1[c][c][c]c([c]1)[N+][C];109.1012:[C]([C][C])[C][C]([C])[c][c];119.0837:[c]([c])c([c][c][c])[C]([C])[C];123.1157:[C]1[C][C]C([C]([C])[C]1)=[N+][C];133.1019:[c]([c])c([c][c][c])[C]([C])[C][C] 200.14337599609 CNP0164990 C14H18N+ 69.0697:[C5H9]+;78.0425:[C6H4+H]+H+;79.0545:[C6H8-H]+;81.0697:[C6H8]+H+;83.0845:[C6H8+2H]+H+;91.0547:[C7H7]+;94.0766:[C7H11-H]+;95.0856:[C7H11]+;105.0684:[C7H7N]+;109.1012:[C8H12]+H+;119.0837:[C9H9+H]+H+;123.1157:[C8H14N-H]+;133.1019:[C10H11+H]+H+ UHFFFAOYSA YQCJUQRBCGCFDH 314.20856748502786 69.0697_506.2;78.0425_286.4;79.0545_266.4;81.0697_512.8;83.0845_359.6;91.0547_865.8;94.0766_306.4;95.0856_999.0;105.0684_279.7;109.1012_519.5;119.0837_486.2;123.1157_486.2;133.1019_326.3 13 32 806 806_CNP0164990 0.5984126053202236 0.6895469563860857 InChI=1S/C11H20O3/c1-10-4-3-8(9(13)7-10)11(2,14-10)5-6-12/h8-9,12-13H,3-7H2,1-2H3 808.0;1056.0;1504.0;1244.0;1404.0;1044.0;1068.0;796.0;1068.0;920.0 2 69.0697:[C]([C])[C]([C])[C];81.0697:[C]([C][C])[C]([C])[C];83.0845:[C]([C][C])[C]([C])[C];85.0631:[C][C][C][C]([C])[O];94.0766:[C]1[C][C][C][C][C]1[C];95.0856:[C]1[C][C][C][C][C]1[C];111.0798:[C]1[C][C][C]([C][C]1[C])[O];123.0798:[C]1[C][C]C([C])([C])O[C]1[C];139.0756:[C]1[C][C]2[C]([C][C]1O[C]2[C])[O];167.143:[C]1[C][C]2[C][C]C1([C])OC2([C])[C][C] 200.1412445 CNP0239774 C11H20O3 69.0697:[C5H9]+;81.0697:[C6H10-H]+;83.0845:[C6H10]+H+;85.0631:[C5H9O]+;94.0766:[C7H10]+;95.0856:[C7H10]+H+;111.0798:[C7H12O-H]+;123.0798:[C8H13O-2H]+;139.0756:[C8H12O2-H]+;167.143:[C11H16O+2H]+H+ UHFFFAOYSA QEVHRHVVLZRJJU 305.0868479392816 69.0697_506.2;81.0697_512.8;83.0845_359.6;85.0631_639.4;94.0766_306.4;95.0856_999.0;111.0798_326.3;123.0798_299.7;139.0756_386.3;167.143_366.3 10 32 806 806_CNP0239774 0.686899521924041 0.6890254223809553 InChI=1S/C11H20O3/c1-3-4-5-7-10(12)8-6-9-11(13)14-2/h3-9H2,1-2H3 1291.0;796.0;1291.0;1091.0;1291.0;696.0;708.0;1291.0;1586.0 2 81.0697:[C]([C])[C][C][C][C];83.0845:[C]([C])[C][C][C][C];85.0631:[C]([C])[C][C][C]=O;95.0856:[C]([C])[C][C][C][C][C];109.1012:[C]([C])[C][C][C][C][C][C];111.0798:[C]([C])[C][C]C([C][C])=O;123.1157:[C]([C])[C][C][C][C][C][C][C];139.0756:[C]([C])[C]C([C][C][C][C]=O)=O;167.143:[C]([C])[C][C][C][C][C][C][C][C]O[C] 200.1412445 CNP0227503 C11H20O3 81.0697:[C6H11-2H]+;83.0845:[C6H11]+;85.0631:[C5H8O]+H+;95.0856:[C7H13-2H]+;109.1012:[C8H15-2H]+;111.0798:[C7H12O-H]+;123.1157:[C9H17-2H]+;139.0756:[C8H11O2]+;167.143:[C11H20O-H]+ UHFFFAOYSA IMUCAHOFGPVTBF 304.856097641213 81.0697_512.8;83.0845_359.6;85.0631_639.4;95.0856_999.0;109.1012_519.5;111.0798_326.3;123.1157_486.2;139.0756_386.3;167.143_366.3 9 32 806 806_CNP0227503 0.7443079887524441 0.6881925979688225 InChI=1S/C11H20O3/c1-8(2)9-4-6-11(13,7-5-9)10(12)14-3/h8-9,13H,4-7H2,1-3H3 796.0;1244.0;1244.0;796.0;708.0;1044.0;1244.0;708.0;1103.0 2 69.0697:[C]([C])([C])[C][C];81.0697:[C][C][C]([C])[C][C];83.0845:[C]([C])([C])[C]([C])[C];85.0631:[C]([C])[C]([C][C])[O];95.0856:[C][C][C]([C][C])[C][C];111.0798:[C]([C][C][C]([C])[C])[C][O];123.1157:[C]1[C][C]([C][C][C]1)[C]([C])[C];139.0756:[C]1[C][C][C][C][C]1C(=O)O[C];167.143:[C]1[C][C]([C][C][C]1[C]O[C])[C]([C])[C] 200.1412445 CNP0286384 C11H20O3 69.0697:[C5H10-H]+;81.0697:[C6H11-2H]+;83.0845:[C6H12-H]+;85.0631:[C5H9O]+;95.0856:[C7H13-2H]+;111.0798:[C7H13O-2H]+;123.1157:[C9H15]+;139.0756:[C8H11O2]+;167.143:[C11H18O]+H+ UHFFFAOYSA GRURWONYJNHDMQ 304.48761834849574 69.0697_506.2;81.0697_512.8;83.0845_359.6;85.0631_639.4;95.0856_999.0;111.0798_326.3;123.1157_486.2;139.0756_386.3;167.143_366.3 9 32 806 806_CNP0286384 0.741766813511566 0.6854290875563782 InChI=1S/C14H18N/c1-14(2)11-7-3-4-8-12(11)15-10-6-5-9-13(14)15/h3-4,7-8H,5-6,9-10H2,1-2H3/q+1 1878.0;753.0;1877.0;1920.0;1921.0;1977.0;1920.0;2020.0;1101.0;1978.0;653.0;753.0;2185.0 2 69.0697:[C]([C][C][C])[C];78.0425:[c]1[c][c][c][c][c]1;79.0545:c([c])([c])[C]([C])[C];81.0697:[c]([c])[c][C]([C])[C];83.0845:[C]([C])[C][C]([C])[C];91.0547:[c]([c])[c][c][C]([C])[C];94.0766:[c][c][c][c][C]([C])[C];95.0856:[c][c][c][c][C]([C])[C];105.0684:[c]1[c][c]c([c][c]1)[C][C];109.1012:[C]([C][C][C][C]([C])[C])[C];119.0837:[c]1[c][c]c([c][c]1)[C]([C])[C];123.1157:[C]1[C][C]C([C]([C])[C])=[N+][C]1;133.1019:[c][c][c][c]C([C])([C])[C][C][C] 200.14337599609 CNP0051213 C14H18N+ 69.0697:[C5H8]+H+;78.0425:[C6H4+H]+H+;79.0545:[C6H7]+;81.0697:[C6H8]+H+;83.0845:[C6H10]+H+;91.0547:[C7H8-H]+;94.0766:[C7H9]+H+;95.0856:[C7H9+H]+H+;105.0684:[C8H7+H]+H+;109.1012:[C8H14-H]+;119.0837:[C9H10]+H+;123.1157:[C8H14N-H]+;133.1019:[C10H13]+ UHFFFAOYSA OJWUCFBOSWBHEX 303.2649160028879 69.0697_506.2;78.0425_286.4;79.0545_266.4;81.0697_512.8;83.0845_359.6;91.0547_865.8;94.0766_306.4;95.0856_999.0;105.0684_279.7;109.1012_519.5;119.0837_486.2;123.1157_486.2;133.1019_326.3 13 32 806 806_CNP0051213 0.5867994625827435 0.6602581556071042 InChI=1S/C11H20O3/c1-8(2)10(6-5-9(3)12)7-11(13)14-4/h8,10H,5-7H2,1-4H3 1291.0;796.0;708.0;796.0;908.0;1291.0;696.0;1291.0;1586.0 2 69.0697:[C]([C])([C])[C][C];83.0845:[C]([C])([C])[C]([C])[C];85.0631:[C]([C]C([C])=O)[C];109.1012:[C]([C][C][C])[C][C]([C])[C];111.0798:[C]([C])([C])[C]([C])[C][C]=O;123.0798:[C]([C])[C]([C][C]=O)[C]([C])[C];123.1157:[C]([C][C][C])[C]([C])[C]([C])[C];139.0756:[C]([C][C][C])[C][C]C(=O)O[C];167.143:[C]([C][C][C])[C]([C][C]O[C])[C]([C])[C] 200.1412445 CNP0117942 C11H20O3 69.0697:[C5H10-H]+;83.0845:[C6H12-H]+;85.0631:[C5H8O]+H+;109.1012:[C8H15-2H]+;111.0798:[C7H11O]+;123.0798:[C8H13O-2H]+;123.1157:[C9H17-2H]+;139.0756:[C8H13O2-2H]+;167.143:[C11H20O-H]+ UHFFFAOYSA NFZDHGBVBLVLNX 292.1281540797472 69.0697_506.2;83.0845_359.6;85.0631_639.4;109.1012_519.5;111.0798_326.3;123.0798_299.7;123.1157_486.2;139.0756_386.3;167.143_366.3 9 32 806 806_CNP0117942 0.7247214274309237 0.6224306203521204 InChI=1S/C11H20O3/c1-9(2)6-5-10(3,14)11(9,4)8(13)7(6)12/h6-8,12-14H,5H2,1-4H3 1044.0;1592.0;1256.0;1156.0;1156.0;1044.0;1156.0;920.0 2 69.0697:[C]([C])([C])[C][C];85.0631:[C]([C][C]([C])[C])[O];111.0798:[C]([C][C]([C])[O])[C]([C])[C];119.0837:[C]1[C][C]([C])[C]([C])C1([C])[C];123.0798:[C]1[C]C([C])([C])[C]([C])[C]1[O];123.1157:[C]1[C][C]([C])[C]([C])C1([C])[C];139.0756:[C]1[C]C([C])([C]([C])[C]([C]1)[O])[O];167.143:[C]12[C]C([C])(C([C])([C][C]1)C2([C])[C])[O] 200.1412445 CNP0111454 C11H20O3 69.0697:[C5H9]+;85.0631:[C5H9O]+;111.0798:[C7H13O-2H]+;119.0837:[C9H13-2H]+;123.0798:[C8H12O-H]+;123.1157:[C9H13+H]+H+;139.0756:[C8H12O2-H]+;167.143:[C11H16O+2H]+H+ UHFFFAOYSA GRLGJKOBRSOQMC 275.39153681333244 69.0697_506.2;85.0631_639.4;111.0798_326.3;119.0837_486.2;123.0798_299.7;123.1157_486.2;139.0756_386.3;167.143_366.3 8 32 806 806_CNP0111454 0.6049659203224195 0.6181489091295624 InChI=1S/C11H20O3/c1-3-4-5-6-7-11(13)8-9-14-10(2)12/h3-9H2,1-2H3 1291.0;796.0;796.0;1303.0;696.0;1291.0;1291.0;1586.0 2 69.0697:[C]([C])[C][C][C];85.0631:[C]([C])[C][C][C]=O;95.0856:[C]([C])[C][C][C][C][C];109.1012:[C]([C])[C][C][C][C][C][C];111.0798:[C]([C])[C][C][C]C([C])=O;123.1157:[C]([C])[C][C][C][C][C][C][C];139.0756:[C]([C])[C]C([C][C]O[C][C])=O;167.143:[C]([C])[C][C][C][C][C][C][C]O[C][C] 200.1412445 CNP0381417 C11H20O3 69.0697:[C5H10-H]+;85.0631:[C5H8O]+H+;95.0856:[C7H13-2H]+;109.1012:[C8H15-2H]+;111.0798:[C7H12O-H]+;123.1157:[C9H17-2H]+;139.0756:[C8H13O2-2H]+;167.143:[C11H20O-H]+ UHFFFAOYSA SIDKXKCKKVBGMY 273.49711357126245 69.0697_506.2;85.0631_639.4;95.0856_999.0;109.1012_519.5;111.0798_326.3;123.1157_486.2;139.0756_386.3;167.143_366.3 8 32 806 806_CNP0381417 0.7371729371297867 0.6172544407196869 InChI=1S/C11H20O3/c1-4-5-10-8-11(3,6-7-13-10)14-9(2)12/h10H,4-8H2,1-3H3 1268.0;808.0;808.0;1280.0;796.0;1256.0;1268.0;1563.0 2 69.0697:[C]([C])[C][C][C];85.0631:[C]([C])[C][C]O[C];95.0856:[C]([C])[C][C][C][C][C];109.1012:[C]([C])[C][C][C][C]([C])[C];111.0798:[C]1[C][C]([C])[C][C]([C])O1;123.1157:[C]([C])[C][C][C][C]([C])[C][C];139.0756:[C]([C])[C][C][C]([C])OC([C])=O;167.143:[C]([C])[C][C][C]C([C])([C][C])O[C][C] 200.1412445 CNP0124975 C11H20O3 69.0697:[C5H10-H]+;85.0631:[C5H10O-H]+;95.0856:[C7H13-2H]+;109.1012:[C8H15-2H]+;111.0798:[C7H12O-H]+;123.1157:[C9H17-2H]+;139.0756:[C8H13O2-2H]+;167.143:[C11H20O-H]+ UHFFFAOYSA GURYYNWDVKXZAT 273.1013601780774 69.0697_506.2;85.0631_639.4;95.0856_999.0;109.1012_519.5;111.0798_326.3;123.1157_486.2;139.0756_386.3;167.143_366.3 8 32 806 806_CNP0124975 0.676279368505696 0.5967110106786354 InChI=1S/C11H20O3/c1-3-5-6-7-10(12)8-9-11(13)14-4-2/h3-9H2,1-2H3 1291.0;796.0;1291.0;1091.0;696.0;808.0;1291.0;1586.0 2 81.0697:[C]([C])[C][C][C][C];83.0845:[C]([C])[C][C][C][C];85.0631:[C]([C])[C][C][C]=O;95.0856:[C]([C])[C][C][C][C][C];109.1012:[C]([C])[C][C][C][C][C][C];111.0798:[C]([C])[C][C]C([C][C])=O;139.0756:[C]([C])[C][C]C([C][C][C]=O)=O;167.143:[C]([C])[C][C][C][C][C][C][C]O[C][C] 200.1412445 CNP0017938 C11H20O3 81.0697:[C6H11-2H]+;83.0845:[C6H11]+;85.0631:[C5H8O]+H+;95.0856:[C7H13-2H]+;109.1012:[C8H15-2H]+;111.0798:[C7H12O-H]+;139.0756:[C8H12O2-H]+;167.143:[C11H20O-H]+ UHFFFAOYSA RHHOUINGCOVIBN 264.0120149796972 81.0697_512.8;83.0845_359.6;85.0631_639.4;95.0856_999.0;109.1012_519.5;111.0798_326.3;139.0756_386.3;167.143_366.3 8 32 806 806_CNP0017938 0.7169046540814 0.572522319021812 InChI=1S/C14H18N/c1-15(2)9-13-7-11-5-3-4-6-12(11)8-14(13)10-15/h3-7,14H,8-10H2,1-2H3/q+1 1506.0;796.0;1406.0;1713.0;1306.0;1506.0;796.0;696.0;2034.0;1977.0;1060.0 2 69.0697:C(=[C])([C])[C][C];78.0425:[c]1[c][c][c][c][c]1;79.0545:C(=[C])([C])[C]([C])[C];81.0697:C(=[C])([C])[C]([C])[C];83.0845:C(=[C])([C])[C]([C])[C];91.0547:[c]1[c][c][c]c([c]1)[C];94.0766:[c]([c])[c][c][C][C][C];105.0684:[c]1[c][c]c([C])c([c]1)[C];119.0837:[c]([c])[c]c([c][c])[C][C][C];123.1157:C1(=[C])[C][N+]([C])([C])[C][C]1[C];133.1019:[c]([c])c1[C][C]([C])C(=[C][c]1)[C] 200.14337599609 CNP0363254 C14H18N+ 69.0697:[C5H6+2H]+H+;78.0425:[C6H4+H]+H+;79.0545:[C6H8-H]+;81.0697:[C6H8]+H+;83.0845:[C6H8+2H]+H+;91.0547:[C7H6]+H+;94.0766:[C7H8+H]+H+;105.0684:[C8H7+H]+H+;119.0837:[C9H9+H]+H+;123.1157:[C8H14N-H]+;133.1019:[C10H10+2H]+H+ UHFFFAOYSA TVBLXJWXSYHCKO 253.3098407114905 69.0697_506.2;78.0425_286.4;79.0545_266.4;81.0697_512.8;83.0845_359.6;91.0547_865.8;94.0766_306.4;105.0684_279.7;119.0837_486.2;123.1157_486.2;133.1019_326.3 11 32 806 806_CNP0363254 0.5336497814481419 0.5685918120287029 InChI=1S/C11H20O3/c1-3-4-5-6-7-9-10(12)8(2)14-11(9)13/h8-10,12H,3-7H2,1-2H3 1156.0;796.0;1056.0;1244.0;1044.0;1044.0;708.0;1080.0 2 69.0697:[C]([C])[C][C][C];81.0697:[C]([C])[C][C][C][C];83.0845:[C]([C])[C][C][C][C];85.0631:[C]([C])[C][C][C][O];109.1012:[C]([C])[C][C][C][C][C][C];111.0798:[C]([C])[C][C][C][C][C]=O;139.0756:[C]([C])[C][C]1[C][C]([C])OC1=O;167.143:[C]([C])[C][C][C][C][C]([C][C][C])[C]=O 200.1412445 CNP0206573 C11H20O3 69.0697:[C5H10-H]+;81.0697:[C6H11-2H]+;83.0845:[C6H11]+;85.0631:[C5H9O]+;109.1012:[C8H14-H]+;111.0798:[C7H11O]+;139.0756:[C8H11O2]+;167.143:[C11H19O]+ UHFFFAOYSA WJMRPSHNKKDPJZ 251.57080614941268 69.0697_506.2;81.0697_512.8;83.0845_359.6;85.0631_639.4;109.1012_519.5;111.0798_326.3;139.0756_386.3;167.143_366.3 8 32 806 806_CNP0206573 0.6946640911389648 0.5591277734188469 InChI=1S/C11H20O3/c1-3-5-7-9(8-12)11(14)10(13)6-4-2/h3,5,7,10-14H,4,6,8H2,1-2H3 896.0;908.0;808.0;708.0;808.0;708.0;696.0;920.0 2 69.0697:[C]([C])=[C][C]=[C];78.0425:[C]([C])=[C][C]=[C][C];79.0545:[C]([C])=[C][C]=[C][C];81.0697:[C]([C])=[C][C]=[C][C];85.0631:[C]([C])[C][C][C][O];111.0798:[C]([C])=[C][C]=C([C])[C][O];139.0756:[C]([C])=[C][C]=[C][C]([C]([C])[O])[O];167.143:[C]([C])=[C][C]=C([C])[C]([C][C][C][C])[O] 200.1412445 CNP0395352 C11H20O3 69.0697:[C5H6+2H]+H+;78.0425:[C6H7-H]+;79.0545:[C6H7]+;81.0697:[C6H7+H]+H+;85.0631:[C5H9O]+;111.0798:[C7H8O+2H]+H+;139.0756:[C8H11O2]+;167.143:[C11H16O+2H]+H+ UHFFFAOYSA LHCXNDUUQILQIH 247.3834862265038 69.0697_506.2;78.0425_286.4;79.0545_266.4;81.0697_512.8;85.0631_639.4;111.0798_326.3;139.0756_386.3;167.143_366.3 8 32 806 806_CNP0395352 0.6388294519341112 0.5569990318357086 InChI=1S/C11H20O3/c1-8-6-9(13)7-10(2,3)11(8,14)4-5-12/h8,12,14H,4-7H2,1-3H3 1539.0;1044.0;1439.0;1539.0;1439.0;696.0;796.0;920.0 2 69.0697:[C][C][C]([C])[C];81.0697:[C]([C])[C][C]([C])[C];83.0845:[C]([C])[C][C]([C])[C];85.0631:[C]([C][C]([C])[C])=O;109.1012:[C]([C])[C][C][C][C]([C])[C];111.0798:[C][C]C([C][C]([C])[C])=O;139.0756:[C]1[C]C([C]C([C])([C])[C]1[O])=O;167.143:[C][C][C]1[C]([C])[C]C([C]C1([C])[C])=O 200.1412445 CNP0224295 C11H20O3 69.0697:[C5H8]+H+;81.0697:[C6H10-H]+;83.0845:[C6H10]+H+;85.0631:[C5H8O]+H+;109.1012:[C8H14-H]+;111.0798:[C7H11O]+;139.0756:[C8H12O2-H]+;167.143:[C11H16O+2H]+H+ UHFFFAOYSA RMJIDUQSRDEZRN 246.44163440095053 69.0697_506.2;81.0697_512.8;83.0845_359.6;85.0631_639.4;109.1012_519.5;111.0798_326.3;139.0756_386.3;167.143_366.3 8 32 806 806_CNP0224295 0.6198468664682596 0.5502537461569649 InChI=1S/C11H20O3/c1-2-14-11(13)9-7-5-3-4-6-8-10-12/h10H,2-9H2,1H3 1291.0;808.0;796.0;1291.0;796.0;348.0;1291.0;1586.0 2 69.0697:[C][C][C][C][C];81.0697:[C]([C][C])[C][C][C];83.0845:[C]([C][C][C][C])[C];85.0631:[C]([C])[C][C][C]=O;95.0856:[C]([C][C][C])[C][C][C];109.1012:[C]([C][C][C][C])[C][C][C];111.0798:[C]([C][C][C][C][C]=O)[C];167.143:[C]([C])O[C][C][C][C][C][C][C][C][C] 200.1412445 CNP0276438 C11H20O3 69.0697:[C5H10-H]+;81.0697:[C6H11-2H]+;83.0845:[C6H12-H]+;85.0631:[C5H9O]+;95.0856:[C7H13-2H]+;109.1012:[C8H15-2H]+;111.0798:[C7H12O-H]+;167.143:[C11H20O-H]+ UHFFFAOYSA RVICDIQCDUVBFK 243.45721408393055 69.0697_506.2;81.0697_512.8;83.0845_359.6;85.0631_639.4;95.0856_999.0;109.1012_519.5;111.0798_326.3;167.143_366.3 8 32 806 806_CNP0276438 0.7090827691975484 0.4900573149948424 InChI=1S/C11H20O3/c1-9-3-2-6-11(13-9)7-4-10(14-11)5-8-12/h9-10,12H,2-8H2,1H3 808.0;808.0;1168.0;808.0;796.0;1080.0 2 69.0697:[C]([C][C])[C][C];85.0631:[C]([C][C])[C]([C])[O];111.0798:[C]1[C][C][C]([C])O[C]1[C];123.0798:[C]([C])[C]1[C][C][C]([C][C])O1;139.0756:[C]1[C][C]C2([C][C][C]O2)O[C]1;167.143:[C]([C][C][C]1[C][C][C]([C][C])O1)[C][C] 200.1412445 CNP0324344 C11H20O3 69.0697:[C5H10-H]+;85.0631:[C5H10O-H]+;111.0798:[C7H12O-H]+;123.0798:[C8H12O-H]+;139.0756:[C8H12O2-H]+;167.143:[C11H19O]+ UHFFFAOYSA KKJHWEMHHKNDAU 216.82358272589 69.0697_506.2;85.0631_639.4;111.0798_326.3;123.0798_299.7;139.0756_386.3;167.143_366.3 6 32 806 806_CNP0324344 0.5620683767288871 0.4721328143377268 InChI=1S/C11H20O3/c1-9-4-2-6-11(13-9)7-3-5-10(8-12)14-11/h9-10,12H,2-8H2,1H3 808.0;808.0;1156.0;808.0;1144.0;1080.0 2 69.0697:[C]([C][C])[C][C];85.0631:[C]([C][C])[C]([C])[O];111.0798:[C]1[C][C][C]([C])O[C]1[C];123.0798:[C][C][C][C]1[C][C][C][C]O1;139.0756:[C]1[C][C][C](O[C]([C])[C])O[C]1;167.143:[C]([C][C][C]1[C][C][C][C]([C])O1)[C][C] 200.1412445 CNP0314619 C11H20O3 69.0697:[C5H10-H]+;85.0631:[C5H10O-H]+;111.0798:[C7H12O-H]+;123.0798:[C8H12O-H]+;139.0756:[C8H12O2-H]+;167.143:[C11H19O]+ UHFFFAOYSA XJYMRZITOLWEFW 208.8929706686263 69.0697_506.2;85.0631_639.4;111.0798_326.3;123.0798_299.7;139.0756_386.3;167.143_366.3 6 32 806 806_CNP0314619 0.551786242652866 0.4713270951138634 InChI=1S/C11H20O3/c1-8-4-3-6-11(13-8)7-5-10(12)9(2)14-11/h8-10,12H,3-7H2,1-2H3 808.0;808.0;1168.0;808.0;1156.0;1080.0 2 69.0697:[C]([C][C])[C][C];85.0631:[C]([C][C])[C]([C])[O];111.0798:[C]1[C][C][C]([C])O[C]1[C];123.0798:[C]([C])[C]1[C][C][C][C]([C])O1;139.0756:[C]1[C][C][C]([C])O[C]1O[C][C];167.143:[C]([C][C][C]1[C][C][C][C]([C])O1)[C][C] 200.1412445 CNP0113531 C11H20O3 69.0697:[C5H10-H]+;85.0631:[C5H10O-H]+;111.0798:[C7H12O-H]+;123.0798:[C8H12O-H]+;139.0756:[C8H12O2-H]+;167.143:[C11H19O]+ UHFFFAOYSA FHLZKMYUVAGRFB 208.5364839405565 69.0697_506.2;85.0631_639.4;111.0798_326.3;123.0798_299.7;139.0756_386.3;167.143_366.3 6 32 806 806_CNP0113531 0.5501688920855662 1.0 InChI=1S/C10H18O4/c11-8-4-2-1-3-5-9(12)6-7-10(13)14/h6-7,9,11-12H,1-5,8H2,(H,13,14) 708.0;896.0;808.0;896.0;708.0;448.0;696.0;348.0 2 83.085:[C]([C][C][C])[C][C];95.0484:[C]([C])[C][C]([C]=[C])[O];111.0433:[C]([C])[C][C]=[C]C(=O)[O];111.0793:[C][C][C][C][C]([C]=[C])[O];115.0379:[C](=[C][C]([C])[O])C(=O)[O];127.075:[C]([C])[C][C][C]=[C]C(=O)[O];127.1123:[C]([C][C][C][C]([C]=[C])[O])[C];155.1027:[C]([C][C][C][C]([C]=[C])[O])[C][C][O] 202.120509056 CNP0251669 C10H18O4 83.085:[C6H11]+;95.0484:[C6H9O-2H]+;111.0433:[C6H7O2]+;111.0793:[C7H11O]+;115.0379:[C5H7O3]+;127.075:[C7H9O2+H]+H+;127.1123:[C8H12O+2H]+H+;155.1027:[C9H16O2-H]+ UHFFFAOYSA OAKQXDBQNMCTKD 200.3757711495641 83.085_257.8;95.0484_196.6;111.0433_138.6;111.0793_254.6;115.0379_138.6;127.075_141.8;127.1123_177.2;155.1027_132.1 8 33 938 938_CNP0251669 0.7327138346568752 0.967415836570346 InChI=1S/C13H15NO/c15-13(8-10-14-11-9-13)7-6-12-4-2-1-3-5-12/h1-5,14-15H,8-11H2/p+1 1784.0;937.0;1001.0;348.0;1256.0;1256.0;1001.0;1256.0 2 91.0543:[c]1[c][c][c]c([c]1)[C];95.0484:C(#[C])C([C])([C][C])[O];102.0905:[C]1[C][C]([C][C][N+]1)[O];111.0793:C(#[C])C([C])([C][C][N+])[O];115.0545:[c]1[c][c][c]c([c]1)C#C[C];117.0686:C(#C[c])[C]1[C][C][N+][C][C]1;129.0696:[c]1[c][c][c]c([c]1)C#C[C][C];143.086:[c]1[c][c][c]c([c]1)C#C[C]([C])[C] 202.12264055209 CNP0402623 C13H16NO+ 91.0543:[C7H5+H]+H+;95.0484:[C6H7O]+;102.0905:[C5H11NO]+H+;111.0793:[C6H9NO]+;115.0545:[C9H4+2H]+H+;117.0686:[C8H9N-2H]+;129.0696:[C10H6+2H]+H+;143.086:[C11H8+2H]+H+ UHFFFAOYSA NGARBXBWCQGVPP 193.84669427508376 91.0543_386.7;95.0484_196.6;102.0905_251.4;111.0793_254.6;115.0545_154.7;117.0686_709.0;129.0696_183.7;143.086_154.7 8 33 938 938_CNP0402623 0.6567654179963448 0.9488191671119974 InChI=1S/C10H18O4/c1-2-3-4-5-6-8(10(13)14)7-9(11)12/h8H,2-7H2,1H3,(H,11,12)(H,13,14) 908.0;696.0;808.0;796.0;896.0;448.0;808.0 2 109.1008:[C]([C])[C][C][C][C][C][C];111.0433:[C]([C])[C][C]([C])C(=O)[O];115.0379:[C]([C])([C][C]=O)C(=O)[O];125.0129:[C]([C])[C]([C][C]=O)C(=O)[O];127.075:[C]([C])[C][C][C]([C])C(=O)[O];127.1123:[C]([C])[C][C][C][C][C][C]=O;155.1027:[C]([C])[C][C][C][C][C]([C])C(=O)[O] 202.120509056 CNP0253867 C10H18O4 109.1008:[C8H14-H]+;111.0433:[C6H9O2-2H]+;115.0379:[C5H5O3+H]+H+;125.0129:[C6H7O3-2H]+;127.075:[C7H11O2]+;127.1123:[C8H13O+H]+H+;155.1027:[C9H16O2-H]+ UHFFFAOYSA ZJVMHPVIAUKERS 190.1203722915536 109.1008_254.6;111.0433_138.6;115.0379_138.6;125.0129_290.0;127.075_141.8;127.1123_177.2;155.1027_132.1 7 33 938 938_CNP0253867 0.8534222059992582 0.8927408785474702 InChI=1S/C10H18O4/c1-8(7-10(13)14)5-3-2-4-6-9(11)12/h8H,2-7H2,1H3,(H,11,12)(H,13,14) 696.0;908.0;796.0;808.0;796.0;448.0;708.0 2 83.085:[C]([C])[C][C]([C])[C];95.0484:[C]([C])[C]([C])[C][C]=O;109.1008:[C]([C][C][C])[C][C]([C])[C];111.0793:[C]([C])[C][C]([C])[C][C]=O;127.075:[C]([C][C])[C][C][C]C(=O)[O];127.1123:[C]([C][C])[C][C]([C])[C][C]=O;155.1027:[C]([C][C][C])[C][C]([C])[C]C(=O)[O] 202.120509056 CNP0139369 C10H18O4 83.085:[C6H11]+;95.0484:[C6H9O-2H]+;109.1008:[C8H14-H]+;111.0793:[C7H11O]+;127.075:[C7H12O2-H]+;127.1123:[C8H13O+H]+H+;155.1027:[C9H16O2-H]+ UHFFFAOYSA PLOUQIGEQKCKHG 178.88364197568868 83.085_257.8;95.0484_196.6;109.1008_254.6;111.0793_254.6;127.075_141.8;127.1123_177.2;155.1027_132.1 7 33 938 938_CNP0139369 0.8545076003858092 0.8475838024194825 InChI=1S/C10H18O4/c1-5(2)8-7(12)3-6(4-11)9(13)10(8)14/h3,5,7-14H,4H2,1-2H3 1420.0;1256.0;1044.0;1256.0;1256.0;908.0;1044.0;796.0 2 83.085:[C]([C])([C])[C][C][C];95.0484:[C]([C])([C])[C]([C])[C][O];111.0793:[C]([C])([C])[C][C]([C]=[C])[O];115.0379:C(=[C])([C][O])[C]([C][O])[O];125.0129:C(=[C][C][O])([C])[C]([C][O])[O];127.075:[C]([C])[C][C]([C]=[C][C][O])[O];127.1123:[C]([C])([C])[C][C]([C]=[C][C])[O];155.1027:[C]([C])([C])[C]1[C][C]=[C][C]([C]1[O])[O] 202.120509056 CNP0147258 C10H18O4 83.085:[C6H9+H]+H+;95.0484:[C6H9O-2H]+;111.0793:[C7H11O]+;115.0379:[C5H8O3-H]+;125.0129:[C6H7O3-2H]+;127.075:[C7H11O2]+;127.1123:[C8H12O+2H]+H+;155.1027:[C9H12O2+2H]+H+ UHFFFAOYSA WJFMGTPPWYRFKM 169.83525802368356 83.085_257.8;95.0484_196.6;111.0793_254.6;115.0379_138.6;125.0129_290.0;127.075_141.8;127.1123_177.2;155.1027_132.1 8 33 938 938_CNP0147258 0.6597981475327923 0.834345536576986 InChI=1S/C10H18O4/c1-7(2)8(10(12)14-4)5-6-9(11)13-3/h7-8H,5-6H2,1-4H3 796.0;908.0;908.0;796.0;1091.0;708.0;1103.0 2 83.085:[C][C][C][C]([C])[C];95.0484:[C]([C])([C])[C]([C])[C]=O;111.0793:[C][C][C]([C]([C])[C])[C]=O;125.0129:[C]([C][C]C(=O)O[C])[C]=O;127.075:[C][C][C]([C][C])C(=O)O[C];127.1123:[C][C][C]([C]([C])[C])[C]O[C];155.1027:[C]([C][C]([C]([C])[C])C(=O)O[C])[C] 202.120509056 CNP0200197 C10H18O4 83.085:[C6H12-H]+;95.0484:[C6H9O-2H]+;111.0793:[C7H11O]+;125.0129:[C6H7O3-2H]+;127.075:[C7H12O2-H]+;127.1123:[C8H15O]+;155.1027:[C9H14O2]+H+ UHFFFAOYSA KUWCMTGRPBPXDC 167.1826302968104 83.085_257.8;95.0484_196.6;111.0793_254.6;125.0129_290.0;127.075_141.8;127.1123_177.2;155.1027_132.1 7 33 938 938_CNP0200197 0.7671956383326307 0.8277399158151307 InChI=1S/C10H18O4/c1-9(12)14-10(13)7-5-3-2-4-6-8-11/h11H,2-8H2,1H3 708.0;808.0;720.0;1291.0;1091.0;808.0;348.0 2 83.085:[C]([C][C][C][C])[C];111.0433:[C]([C])[C]C(=O)O[C][C];111.0793:[C]([C][C][C])[C][C][C]=O;115.0379:[C]([C])C(=O)OC([C])=O;127.075:[C]([C][C][C])[C][C]C(=O)[O];127.1123:[C]([C][C][C][C])[C][C][C]=O;155.1027:[C]([C][C][C])[C][C]C(=O)O[C][C] 202.120509056 CNP0220022 C10H18O4 83.085:[C6H11]+;111.0433:[C6H9O2-2H]+;111.0793:[C7H12O-H]+;115.0379:[C5H7O3]+;127.075:[C7H12O2-H]+;127.1123:[C8H14O]+H+;155.1027:[C9H15O2]+ UHFFFAOYSA QNCYQSIQAGTLJX 165.85902394273208 83.085_257.8;111.0433_138.6;111.0793_254.6;115.0379_138.6;127.075_141.8;127.1123_177.2;155.1027_132.1 7 33 938 938_CNP0220022 0.9507540211305305 0.8072246808715049 InChI=1S/C10H18O4/c1-2-3-4-5-7(11)10-8(12)6-9(13)14-10/h7-8,10-12H,2-6H2,1H3 708.0;908.0;1256.0;1068.0;1156.0;1068.0;808.0 2 83.085:[C]([C])[C][C][C][C];111.0793:[C]([C])[C][C][C][C][C][O];115.0379:[C]1([C]C(=O)O[C]1[C])[O];125.0129:[C]([C])[C]1[C]([C]C(=O)O1)[O];127.075:[C]([C])[C][C][C]([C][C][O])[O];127.1123:[C]([C])[C][C][C][C][C][C][O];155.1027:[C]([C])[C][C][C][C][C]OC([C])=O 202.120509056 CNP0232136 C10H18O4 83.085:[C6H10]+H+;111.0793:[C7H11O]+;115.0379:[C5H5O3+H]+H+;125.0129:[C6H7O3-2H]+;127.075:[C7H13O2-2H]+;127.1123:[C8H14O]+H+;155.1027:[C9H13O2+H]+H+ UHFFFAOYSA RNEPLBQKCJIWGX 161.74826792058855 83.085_257.8;111.0793_254.6;115.0379_138.6;125.0129_290.0;127.075_141.8;127.1123_177.2;155.1027_132.1 7 33 938 938_CNP0232136 1.0 0.8027556813591731 InChI=1S/C10H18O4/c1-3-7(11)9-5-4-8(14-9)6(2)10(12)13/h6-9,11H,3-5H2,1-2H3,(H,12,13) 1068.0;696.0;796.0;1168.0;448.0;708.0;808.0 2 83.085:[C]([C])[C][C][C][C];95.0484:[C]1[C][C]([C][C])O[C]1;111.0433:[C][C][C]([C]([C])[C]=O)[O];111.0793:[C]([C])[C][C]1[C][C][C]O1;115.0379:[C]([C])([C]([C])[O])C(=O)[O];127.075:[C]1[C][C]([C][C])O[C]1[C][O];155.1027:[C]([C])[C]([C]1[C][C][C]([C][C])O1)[O] 202.120509056 CNP0326888 C10H18O4 83.085:[C6H10]+H+;95.0484:[C6H8O-H]+;111.0433:[C6H8O2-H]+;111.0793:[C7H11O]+;115.0379:[C5H8O3-H]+;127.075:[C7H11O2]+;155.1027:[C9H16O2-H]+ UHFFFAOYSA WWQVFBOISMXNEW 160.85278869703805 83.085_257.8;95.0484_196.6;111.0433_138.6;111.0793_254.6;115.0379_138.6;127.075_141.8;155.1027_132.1 7 33 938 938_CNP0326888 0.9389824104336514 0.7907745768589982 InChI=1S/C10H18O4/c1-6(11)5-8-3-4-9(14-8)7(2)10(12)13/h6-9,11H,3-5H2,1-2H3,(H,12,13) 1068.0;896.0;808.0;1168.0;448.0;696.0;808.0 2 83.085:[C][C][C][C][C][C];95.0484:[C]1[C][C]O[C]1[C][C];111.0433:[C]([C])[C]([C]([C])[C]=O)[O];111.0793:[C]1[C][C]([C])O[C]1[C][C];115.0379:[C]([C])([C]([C])[O])C(=O)[O];127.075:[C]1[C][C]O[C]1[C]([C])[C]=O;155.1027:[C]1[C][C]([C][C]([C])[O])O[C]1[C][C] 202.120509056 CNP0353648 C10H18O4 83.085:[C6H10]+H+;95.0484:[C6H9O-2H]+;111.0433:[C6H8O2-H]+;111.0793:[C7H10O]+H+;115.0379:[C5H8O3-H]+;127.075:[C7H9O2+H]+H+;155.1027:[C9H16O2-H]+ UHFFFAOYSA IVOODSRSVJPWLY 158.452065643592 83.085_257.8;95.0484_196.6;111.0433_138.6;111.0793_254.6;115.0379_138.6;127.075_141.8;155.1027_132.1 7 33 938 938_CNP0353648 0.9519038308798266 0.7822320844514239 InChI=1S/C10H18O4/c1-8(11)6-7-9(12)4-2-3-5-10(13)14/h2,4,8-9,11-12H,3,5-7H2,1H3,(H,13,14) 796.0;896.0;808.0;708.0;448.0;696.0 2 95.0484:[C]([C]=[C][C]([C])[O])[C];111.0433:[C]([C]=[C][C])[C]C(=O)[O];111.0793:[C]([C]=[C][C]([C][C])[O])[C];127.075:[C][C]=[C][C]([C][C][C][O])[O];127.1123:[C][C]=[C][C]([C][C][C][C])[O];155.1027:[C]([C]=[C][C]([C][C][C]([C])[O])[O])[C] 202.120509056 CNP0071825 C10H18O4 95.0484:[C6H9O-2H]+;111.0433:[C6H6O2]+H+;111.0793:[C7H10O]+H+;127.075:[C7H12O2-H]+;127.1123:[C8H13O+H]+H+;155.1027:[C9H16O2-H]+ UHFFFAOYSA GWMRDCNMZJBGOG 156.740357139885 95.0484_196.6;111.0433_138.6;111.0793_254.6;127.075_141.8;127.1123_177.2;155.1027_132.1 6 33 938 938_CNP0071825 0.6329375449506577 0.7655929268394833 InChI=1S/C10H18O4/c1-14-10(13)8-6-4-2-3-5-7-9(11)12/h2-8H2,1H3,(H,11,12) 696.0;908.0;808.0;808.0;448.0;708.0 2 83.085:[C]([C][C][C])[C][C];95.0484:[C][C][C][C][C][C]=O;111.0793:[C]([C][C][C][C][C]=O)[C];127.075:[C]([C][C][C][C]C(=O)[O])[C];127.1123:[C]([C][C][C][C])[C][C][C]=O;155.1027:[C]([C][C][C][C]C(=O)O[C])[C][C] 202.120509056 CNP0202412 C10H18O4 83.085:[C6H11]+;95.0484:[C6H9O-2H]+;111.0793:[C7H11O]+;127.075:[C7H12O2-H]+;127.1123:[C8H13O+H]+H+;155.1027:[C9H16O2-H]+ UHFFFAOYSA VVWPSAPZUZXYCM 153.40627310211326 83.085_257.8;95.0484_196.6;111.0793_254.6;127.075_141.8;127.1123_177.2;155.1027_132.1 6 33 938 938_CNP0202412 0.8636393699523296 0.7345427102349088 InChI=1S/C10H18O4/c1-3-8(7-12)9(4-5-11)6-10(13)14-2/h3,9,11-12H,4-7H2,1-2H3 696.0;808.0;908.0;708.0;908.0;808.0 2 111.0433:[C][C][C][C]C(=O)O[C];111.0793:[C]([C])=C([C][O])[C][C][C];115.0379:[C]([C][C][C]C(=O)[O])[O];127.075:[C]([C])=[C][C][C]C(=O)O[C];127.1123:[C]([C])=C([C][O])[C]([C][C])[C];155.1027:[C]([C])=C([C])[C]([C])[C]C(=O)O[C] 202.120509056 CNP0350766 C10H18O4 111.0433:[C6H9O2-2H]+;111.0793:[C7H11O]+;115.0379:[C5H8O3-H]+;127.075:[C7H10O2]+H+;127.1123:[C8H13O+H]+H+;155.1027:[C9H12O2+2H]+H+ UHFFFAOYSA SQTYTHDMMRNHEH 147.18456200561064 111.0433_138.6;111.0793_254.6;115.0379_138.6;127.075_141.8;127.1123_177.2;155.1027_132.1 6 33 938 938_CNP0350766 0.6291725003050723 0.6799678957285847 InChI=1S/C10H18O4/c1-6(11)5-8-3-4-9(12)7(2)10(13)14-8/h6-9,11-12H,3-5H2,1-2H3 1068.0;808.0;1168.0;1156.0;1068.0;1156.0;796.0 2 83.085:[C][C][C][C][C][C];95.0484:[C]([C])[C][C]([C])[C]=O;111.0433:[C]([C])[C][C]([C])O[C]=O;111.0793:[C]([C][C][C][C][C])[C][O];115.0379:[C]([C])([C][C]O[C]=O)[O];127.075:[C]1[C][C]OC([C]([C])[C]1)=O;155.1027:[C][C][C]([C][C][C])OC([C][C])=O 202.120509056 CNP0148281 C10H18O4 83.085:[C6H10]+H+;95.0484:[C6H8O-H]+;111.0433:[C6H8O2-H]+;111.0793:[C7H11O]+;115.0379:[C5H8O3-H]+;127.075:[C7H9O2+H]+H+;155.1027:[C9H13O2+H]+H+ UHFFFAOYSA FZPDDULMNZBINH 136.24909146356154 83.085_257.8;95.0484_196.6;111.0433_138.6;111.0793_254.6;115.0379_138.6;127.075_141.8;155.1027_132.1 7 33 938 938_CNP0148281 0.9616015169606547 0.6696254568009724 InChI=1S/C10H18O4/c1-8(7-10(12)14-3)5-4-6-9(11)13-2/h8H,4-7H2,1-3H3 796.0;908.0;796.0;1091.0;708.0;1103.0 2 83.085:[C]([C][C])[C]([C])[C];95.0484:[C]([C])[C]([C])[C][C]=O;111.0793:[C]([C][C])[C]([C])[C][C]=O;127.075:[C]([C][C])[C][C]C(=O)O[C];127.1123:[C]([C][C])[C]([C])[C][C]O[C];155.1027:[C]([C][C][C])[C]([C])[C]C(=O)O[C] 202.120509056 CNP0190063 C10H18O4 83.085:[C6H12-H]+;95.0484:[C6H9O-2H]+;111.0793:[C7H11O]+;127.075:[C7H12O2-H]+;127.1123:[C8H15O]+;155.1027:[C9H14O2]+H+ UHFFFAOYSA HJRDWNWLAOQATD 134.17671728787397 83.085_257.8;95.0484_196.6;111.0793_254.6;127.075_141.8;127.1123_177.2;155.1027_132.1 6 33 938 938_CNP0190063 0.7989564591147629 0.6687956972241266 InChI=1S/C10H18O4/c1-13-9(11)7-5-3-4-6-8-10(12)14-2/h3-8H2,1-2H3 796.0;908.0;808.0;1091.0;708.0;1103.0 2 83.085:[C]([C][C][C])[C][C];95.0484:[C]([C][C])[C][C][C]=O;111.0793:[C]([C][C][C])[C][C][C]=O;127.075:[C]([C][C][C])[C][C]C(=O)[O];127.1123:[C]([C][C][C])[C][C][C]O[C];155.1027:[C]([C][C][C][C])[C][C]C(=O)O[C] 202.120509056 CNP0371182 C10H18O4 83.085:[C6H12-H]+;95.0484:[C6H9O-2H]+;111.0793:[C7H11O]+;127.075:[C7H12O2-H]+;127.1123:[C8H15O]+;155.1027:[C9H14O2]+H+ UHFFFAOYSA LNLCRJXCNQABMV 134.01045357279477 83.085_257.8;95.0484_196.6;111.0793_254.6;127.075_141.8;127.1123_177.2;155.1027_132.1 6 33 938 938_CNP0371182 0.8243569296217647 0.666068544283868 InChI=1S/C10H18O4/c1-6-5-8(11)3-4-9(12)7(2)10(13)14-6/h6-9,11-12H,3-5H2,1-2H3 1068.0;1056.0;1168.0;1156.0;1068.0;1156.0;796.0 2 83.085:[C][C][C][C][C][C];95.0484:[C]([C])[C][C]([C])[C]=O;111.0433:[C]([C])([C][C][C])O[C]=O;111.0793:[C]([C][C][C][C][C])[C][O];115.0379:[C]([C])([C][C][O])O[C]=O;127.075:[C]([C])OC([C]([C])[C][C])=O;155.1027:[C]([C])[C][C]([C])C(=O)O[C]([C])[C] 202.120509056 CNP0435046 C10H18O4 83.085:[C6H10]+H+;95.0484:[C6H8O-H]+;111.0433:[C6H8O2-H]+;111.0793:[C7H11O]+;115.0379:[C5H8O3-H]+;127.075:[C7H10O2]+H+;155.1027:[C9H13O2+H]+H+ UHFFFAOYSA VPRMPOJFBSMYQJ 133.46399819934763 83.085_257.8;95.0484_196.6;111.0433_138.6;111.0793_254.6;115.0379_138.6;127.075_141.8;155.1027_132.1 7 33 938 938_CNP0435046 0.9728807774429779 0.6630670155026295 InChI=1S/C10H18O4/c1-7(11)2-3-8(12)6-9-4-5-10(13)14-9/h7-9,11-12H,2-6H2,1H3 808.0;1068.0;708.0;1168.0;1168.0;1044.0 2 111.0433:[C]1[C][C]([C][C])OC1=O;111.0793:[C]([C][C][C])[C]([C][C])[O];115.0379:[C]([C])([C][C]O[C]=O)[O];127.075:[C]1[C][C]([C][C][C])OC1=O;127.1123:[C]([C][C][C])[C]([C][C][C])[O];155.1027:[C]([C][C][C])[C]([C][C]([C][C])[O])[O] 202.120509056 CNP0347417 C10H18O4 111.0433:[C6H7O2]+;111.0793:[C7H12O-H]+;115.0379:[C5H7O3]+;127.075:[C7H9O2+H]+H+;127.1123:[C8H14O]+H+;155.1027:[C9H16O2-H]+ UHFFFAOYSA STXXJRAORSDCEP 132.86256455517935 111.0433_138.6;111.0793_254.6;115.0379_138.6;127.075_141.8;127.1123_177.2;155.1027_132.1 6 33 938 938_CNP0347417 0.9601536319656147 0.6595548157244759 InChI=1S/C10H18O4/c1-7-5-6-9(12)8(11)3-2-4-10(13)14-7/h7-9,11-12H,2-6H2,1H3 796.0;1068.0;1056.0;1156.0;1156.0;808.0 2 111.0433:[C]([C][C]([C])O[C]=O)[C];111.0793:[C]([C][C])[C][C]([C][C])[O];115.0379:[C]([C][C]C(=O)[O])[C][O];127.075:[C]([C])C(=O)O[C]([C])[C][C];127.1123:[C]([C])[C][C]([C][C][C][C])[O];155.1027:[C][C][C]C(=O)O[C]([C])[C][C][C] 202.120509056 CNP0341522 C10H18O4 111.0433:[C6H7O2]+;111.0793:[C7H12O-H]+;115.0379:[C5H8O3-H]+;127.075:[C7H12O2-H]+;127.1123:[C8H14O]+H+;155.1027:[C9H13O2+H]+H+ UHFFFAOYSA WXDGXGHKXMKNCM 132.1588048162005 111.0433_138.6;111.0793_254.6;115.0379_138.6;127.075_141.8;127.1123_177.2;155.1027_132.1 6 33 938 938_CNP0341522 0.8977589772107002 0.6489935252547029 InChI=1S/C10H18O4/c1-5-6-3-8(11)10(2,13)7(6)4-14-9(5)12/h5-9,11-13H,3-4H2,1-2H3 796.0;1156.0;1256.0;1244.0;808.0;1056.0 2 95.0484:[C]1([C])[C][C][C]O[C]1;111.0433:[C]1([C])[C][C]([O])O[C][C]1;111.0793:[C]1([C])[C]([C])[C][C]O[C]1;127.075:[C]1([C])[C]([C])[C][C]O[C]1[O];127.1123:[C]([C])[C]1[C][C]C([C])([C]1)[O];155.1027:[C]([C])[C]1[C][C](C([C])([C]1[C])[O])[O] 202.120509056 CNP0210946 C10H18O4 95.0484:[C6H8O-H]+;111.0433:[C6H9O2-2H]+;111.0793:[C7H10O]+H+;127.075:[C7H12O2-H]+;127.1123:[C8H12O+2H]+H+;155.1027:[C9H16O2-H]+ UHFFFAOYSA HQVHKNQKXHNPKP 130.04257809398518 95.0484_196.6;111.0433_138.6;111.0793_254.6;127.075_141.8;127.1123_177.2;155.1027_132.1 6 33 938 938_CNP0210946 0.6973997395003975 0.6343668401910678 InChI=1S/C10H18O4/c1-7(11)5-8(12)6-9-3-2-4-10(13)14-9/h7-9,11-12H,2-6H2,1H3 808.0;1268.0;1068.0;1168.0;1168.0;1044.0 2 95.0484:[C]([C][C][C]=O)[C][C];111.0793:[C]([C])[C][C]([C][C][C])[O];115.0379:[C]([C])([C][C]O[C]=O)[O];127.075:[C]1[C][C]C(=O)O[C]1[C][C];127.1123:[C]([C])[C][C][C]([C][C][C])[O];155.1027:[C]([C][C])[C]([C][C]([C][C][C])[O])[O] 202.120509056 CNP0071827 C10H18O4 95.0484:[C6H9O-2H]+;111.0793:[C7H12O-H]+;115.0379:[C5H7O3]+;127.075:[C7H9O2+H]+H+;127.1123:[C8H14O]+H+;155.1027:[C9H16O2-H]+ UHFFFAOYSA MRFXFWDDKXBNOQ 127.1117447949975 95.0484_196.6;111.0793_254.6;115.0379_138.6;127.075_141.8;127.1123_177.2;155.1027_132.1 6 33 938 938_CNP0071827 0.8814147583519043 0.6322173811786695 InChI=1S/C10H18O4/c1-6(4-11)7-3-9(13)10(2,14)8(7)5-12/h7-9,11-14H,1,3-5H2,2H3 708.0;1056.0;896.0;908.0;1056.0;1244.0 2 95.0484:C(=[C])([C])[C][C][C][O];111.0433:[C]1[C][C](C([C])([C]1)[O])[O];111.0793:C(=[C])([C])[C]([C])[C][C][O];115.0379:[C]([C][O])[C]([C]([C])[O])[O];127.075:[C]1[C][C](C([C])([C]1[C])[O])[O];155.1027:[C](=[C])[C]1[C][C](C([C])([C]1[C])[O])[O] 202.120509056 CNP0226683 C10H18O4 95.0484:[C6H7O]+;111.0433:[C6H9O2-2H]+;111.0793:[C7H10O]+H+;115.0379:[C5H9O3-2H]+;127.075:[C7H11O2]+;155.1027:[C9H12O2+2H]+H+ UHFFFAOYSA ZHKYTTFZXBSTEE 126.68104528783384 95.0484_196.6;111.0433_138.6;111.0793_254.6;115.0379_138.6;127.075_141.8;155.1027_132.1 6 33 938 938_CNP0226683 0.5766574117845996 0.6131190277335614 InChI=1S/C10H18O4/c1-7-3-2-4-10(14-7)9(12)8(5-11)6-13-10/h7-9,11-12H,2-6H2,1H3 1428.0;796.0;1156.0;908.0;1168.0;808.0 2 83.085:[C]([C][C][C])[C][C];111.0433:[C]([C])[C]1[C]([C][C]O1)[O];111.0793:[C]1[C][C][C]([C])O[C]1[C];115.0379:[C]1([C][O])[C]O[C][C]1[O];127.075:[C]1[C][C][C](O[C])O[C]1[C];155.1027:[C]1[C][C]C2([C][C][C]O2)O[C]1[C] 202.120509056 CNP0284789 C10H18O4 83.085:[C6H10]+H+;111.0433:[C6H8O2-H]+;111.0793:[C7H9O+H]+H+;115.0379:[C5H8O3-H]+;127.075:[C7H12O2-H]+;155.1027:[C9H12O2+2H]+H+ UHFFFAOYSA HHDGDTYWRGJPKE 122.85419798858334 83.085_257.8;111.0433_138.6;111.0793_254.6;115.0379_138.6;127.075_141.8;155.1027_132.1 6 33 938 938_CNP0284789 0.6925413067709812 0.6100796708658358 InChI=1S/C10H18O4/c1-7-2-4-8(5-3-7)10(14,6-11)9(12)13/h7-8,11,14H,2-6H2,1H3,(H,12,13) 696.0;1144.0;896.0;448.0;1044.0 2 83.085:[C]1[C][C][C][C][C]1;115.0379:[C]([C])([C])[C](C(=O)[O])[O];127.075:[C]([C])[C]([C][C])[C]([C][O])[O];127.1123:[C]1[C][C]([C])[C][C][C]1[C][O];155.1027:[C]1[C][C]([C])[C][C][C]1[C]([C][O])[O] 202.120509056 CNP0118615 C10H18O4 83.085:[C6H10]+H+;115.0379:[C5H6O3]+H+;127.075:[C7H12O2-H]+;127.1123:[C8H12O+2H]+H+;155.1027:[C9H16O2-H]+ UHFFFAOYSA GNVDNGIFOJAXNN 122.2451845124141 83.085_257.8;115.0379_138.6;127.075_141.8;127.1123_177.2;155.1027_132.1 5 33 938 938_CNP0118615 0.7031598324235366 0.5379049447361224 InChI=1S/C10H18O4/c1-7(6-9(12)13)4-5-8(11)10(2,3)14/h6,8,11,14H,4-5H2,1-3H3,(H,12,13) 908.0;708.0;972.0;448.0 2 95.0484:[C][C]C([C])=[C][C]=O;127.075:[C]([C]C([C])=[C]C(=O)[O])[C];127.1123:[C]([C][C][C])[C]C([C])([C])[O];155.1027:[C]([C]C([C])=[C])[C](C([C])([C])[O])[O] 202.120509056 CNP0259603 C10H18O4 95.0484:[C6H7O]+;127.075:[C7H8O2+2H]+H+;127.1123:[C8H14O]+H+;155.1027:[C9H16O2-H]+ UHFFFAOYSA MUEMUGYSVXBBRL 107.78311810666418 95.0484_196.6;127.075_141.8;127.1123_177.2;155.1027_132.1 4 33 938 938_CNP0259603 0.5363439024844062 0.5296529532709322 InChI=1S/C10H18O4/c1-2-3-4-12-9-5-8-10(14-9)7(11)6-13-8/h7-11H,2-6H2,1H3 1056.0;1428.0;820.0;1168.0;808.0 2 111.0433:[C]1[C]O[C]2[C][C]O[C]12;115.0379:[C]1([C]O[C]([C])[C]1[O])[O];127.075:[C]([C])[C]O[C]1[C][C][C]O1;127.1123:[C]([C])[C][C]O[C][C][C][C];155.1027:[C]([C])[C][C]O[C]1[C][C][C]([C])O1 202.120509056 CNP0199486 C10H18O4 111.0433:[C6H8O2-H]+;115.0379:[C5H8O3-H]+;127.075:[C7H11O2]+;127.1123:[C8H14O]+H+;155.1027:[C9H13O2+H]+H+ UHFFFAOYSA XQPKKOVRRXCFKK 106.12961895330707 111.0433_138.6;115.0379_138.6;127.075_141.8;127.1123_177.2;155.1027_132.1 5 33 938 938_CNP0199486 0.6143405285152347 0.5104118609919986 InChI=1S/C10H18O4/c1-6(11)5-8(12)3-4-9-7(2)10(13)14-9/h6-9,11-12H,3-5H2,1-2H3 908.0;1268.0;1168.0;1168.0;1044.0 2 95.0484:[C]([C])[C][C]([C])[C]=O;111.0793:[C]([C][C]([C][C][C])[O])[C];115.0379:[C]([C][C][O])[C]O[C]=O;127.075:[C]([C][C])[C]1[C]([C])C(=O)O1;155.1027:[C]([C][C]([C][C][C])[O])[C]([C][C])[O] 202.120509056 CNP0121525 C10H18O4 95.0484:[C6H9O-2H]+;111.0793:[C7H12O-H]+;115.0379:[C5H7O3]+;127.075:[C7H8O2+2H]+H+;155.1027:[C9H16O2-H]+ UHFFFAOYSA JJZVXCYJOAIQSX 102.27417025015583 95.0484_196.6;111.0793_254.6;115.0379_138.6;127.075_141.8;155.1027_132.1 5 33 938 938_CNP0121525 0.8880178420259074 0.465625347993163 InChI=1S/C10H18O4/c1-6(2)5-8(11)14-9(7(3)4)10(12)13/h6-7,9H,5H2,1-4H3,(H,12,13) 908.0;896.0;448.0 2 111.0433:[C]([C])([C])[C]OC([C])=O;125.0129:[C]([C])([C])[C]([C]=O)O[C]=O;155.1027:[C]([C])([C])[C]C(=O)O[C][C]([C])[C] 202.120509056 CNP0384862 C10H18O4 111.0433:[C6H9O2-2H]+;125.0129:[C6H7O3-2H]+;155.1027:[C9H16O2-H]+ UHFFFAOYSA SOJFCTIYHPWXGZ 93.30003817091418 111.0433_138.6;125.0129_290.0;155.1027_132.1 3 33 938 938_CNP0384862 0.6158713384024461 0.3992387987110017 InChI=1S/C10H18O4/c1-12-8-4-7(6-11)5-9(13-2)10(8)14-3/h6-10H,4-5H2,1-3H3 1056.0;1156.0;1103.0;1256.0 2 111.0433:[C]([C][C][C]O[C])[C]=O;115.0379:[C]([C][O])([C]O[C])O[C];127.075:[C]([C])([C][C][C]O[C])[C]=O;155.1027:[C]1([C][C][C]([C]([C]1)O[C])O[C])[C] 202.120509056 CNP0054426 C10H18O4 111.0433:[C6H8O2-H]+;115.0379:[C5H9O3-2H]+;127.075:[C7H10O2]+H+;155.1027:[C9H14O2]+H+ UHFFFAOYSA JUCQUBJWAUMSHO 79.99778216454257 111.0433_138.6;115.0379_138.6;127.075_141.8;155.1027_132.1 4 33 938 938_CNP0054426 0.5686206743227209 0.281969935079917 InChI=1S/C10H18O4/c1-7-5-6-8(2,10(4,12)13-7)14-9(7,3)11/h11-12H,5-6H2,1-4H3 1056.0;1268.0;1616.0 2 115.0379:C([C])([C])(C([C])([O])[O])[O];127.075:[C]1[C][C]OC([C])([C]1[C])[O];127.1123:[C]1[C][C]([C])O[C]([C])[C]1[C] 202.120509056 CNP0365924 C10H18O4 115.0379:[C5H9O3-2H]+;127.075:[C7H11O2]+;127.1123:[C8H12O+2H]+H+ UHFFFAOYSA XXGORDDKAZGANR 56.4999431826309 115.0379_138.6;127.075_141.8;127.1123_177.2 3 33 938 938_CNP0365924 0.5102505875163356 0.1939064123031206 InChI=1S/C10H18O4/c1-3-13-9(11)7-5-6-8-10(12)14-4-2/h3-8H2,1-2H3 820.0;1291.0 2 111.0433:[C]([C][C][C]=O)[C][C]=O;111.0793:[C]([C])O[C][C][C][C][C] 202.120509056 CNP0031190 C10H18O4 111.0433:[C6H8O2-H]+;111.0793:[C7H13O-2H]+ UHFFFAOYSA VIZORQUEIQEFRT 38.85414689608312 111.0433_138.6;111.0793_254.6 2 33 938 938_CNP0031190 0.5898384833951994 0.1750828724653715 InChI=1S/C10H18O4/c1-3-5-7-13-9(11)10(12)14-8-6-4-2/h3-8H2,1-2H3 1303.0;708.0 2 111.0433:[C]([C])[C][C]OC([C])=O;115.0379:[C]([C])[C]OC([C]=O)=O 202.120509056 CNP0267112 C10H18O4 111.0433:[C6H9O2-2H]+;115.0379:[C5H6O3]+H+ UHFFFAOYSA JKRZOJADNVOXPM 35.08236558532961 111.0433_138.6;115.0379_138.6 2 33 938 938_CNP0267112 0.4513103234096591 0.0965916294246123 InChI=1S/C10H18O4/c1-4-6-9(11)13-8(3)14-10(12)7-5-2/h8H,4-7H2,1-3H3 808.0 2 115.0379:[C]([C])C(=O)O[C]([C])[O] 202.120509056 CNP0425806 C10H18O4 115.0379:[C5H8O3-H]+ UHFFFAOYSA QWCZLICLKFKDBO 19.35462223254962 115.0379_138.6 1 33 938 938_CNP0425806 0.37198451023470946 0.0863722578429609 InChI=1S/C11H14N4/c1-8(2)3-5-15-6-4-9(12)10-11(15)14-7-13-10/h3-4,6-7,12H,5H2,1-2H3,(H,13,14) 753.0 2 95.0484:c1(c=[N])[c]n[c]n1 202.121846448 CNP0211164 C11H14N4 95.0484:[C4H3N3+H]+H+ UHFFFAOYSA GWPJDZKTVIOHOZ 17.30690777121229 95.0484_196.6 1 33 938 938_CNP0211164 0.2965314590170919 1.0 InChI=1S/C13H8O3/c14-9-5-3-7-11-12(9)13(15)8-4-1-2-6-10(8)16-11/h1-7,14H 808.0;1784.0;808.0;2648.0;1932.0;1932.0;1168.0;1168.0;2132.0;2284.0;2284.0 2 79.0223:[c]([c])c([c][c])o;88.9916:[c]1[c][c]c([c][c]1)o;107.0012:[c]1[c][c]c([c]c1[O])o;110.9972:c([c])(c([c]o)c=O)[O];116.9859:[c]1[c][c]c(c([c]1)c=O)o;120.9807:c([c])(c(c([c])o)c=O)[O];134.9961:[c]1[c][c]c(c(c1[O])c=O)o;146.9983:[c]1[c][c]c(c(c1[O])c=O)o[c];153.007:[c]1[c][c]c2c([c]1)c(c([c])[c]o2)=O;163.0393:[c]1[c][c]c(c(c1[O])c=O)o[c][c];171.0164:[c]([c])c1c([c])c(c(c([c])[O])[c]o1)=O 212.047344116 CNP0218112 C13H8O3 79.0223:[C5H3O]+;88.9916:[C6H2O-H]+;107.0012:[C6H4O2-H]+;110.9972:[C5H2O3]+H+;116.9859:[C7H2O2-H]+;120.9807:[C6H3O3-2H]+;134.9961:[C7H4O3-H]+;146.9983:[C8H4O3-H]+;153.007:[C10H3O2-2H]+;163.0393:[C9H5O3+H]+H+;171.0164:[C10H5O3-2H]+ UHFFFAOYSA BNLRKUSVMCIOGU 108.38318788211797 79.0223_22.8;88.9916_23.5;107.0012_27.5;110.9972_15.7;116.9859_121.3;120.9807_428.1;134.9961_82.1;146.9983_15.0;153.007_149.9;163.0393_17.5;171.0164_17.1 11 86 1967 1967_CNP0218112 1.0 1.0 InChI=1S/C13H8O3/c14-10-6-3-5-9-12(15)8-4-1-2-7-11(8)16-13(9)10/h1-7,14H 808.0;1784.0;808.0;2648.0;1932.0;1932.0;1168.0;1168.0;2132.0;2284.0;2284.0 2 79.0223:[c]([c])c([c][c])o;88.9916:[c]1[c][c][c]c([c]1)o;107.0012:[c]1[c][c]c(c([c]1)o)[O];110.9972:c([c])(c=O)c([c][O])o;116.9859:[c]1[c][c][c]c(c1c=O)o;120.9807:c([c])(c=O)c(c([c])[O])o;134.9961:[c]1[c][c]c(c(c1c=O)o)[O];146.9983:[c]1[c][c]c(c(c1c=O)o[c])[O];153.007:[c]1[c][c][c]c2c1c(c([c])[c]o2)=O;163.0393:[c]1[c][c]c(c(c1c=O)o[c][c])[O];171.0164:[c]([c])c1c([c])c(c([c])c([c][O])o1)=O 212.047344116 CNP0223371 C13H8O3 79.0223:[C5H3O]+;88.9916:[C6H2O-H]+;107.0012:[C6H4O2-H]+;110.9972:[C5H2O3]+H+;116.9859:[C7H2O2-H]+;120.9807:[C6H3O3-2H]+;134.9961:[C7H4O3-H]+;146.9983:[C8H4O3-H]+;153.007:[C10H3O2-2H]+;163.0393:[C9H5O3+H]+H+;171.0164:[C10H5O3-2H]+ UHFFFAOYSA KBQFPPUAIJHDCO 108.38318788211797 79.0223_22.8;88.9916_23.5;107.0012_27.5;110.9972_15.7;116.9859_121.3;120.9807_428.1;134.9961_82.1;146.9983_15.0;153.007_149.9;163.0393_17.5;171.0164_17.1 11 86 1967 1967_CNP0223371 0.9990350043548646 1.0 InChI=1S/C13H8O3/c14-8-5-6-12-10(7-8)13(15)9-3-1-2-4-11(9)16-12/h1-7,14H 808.0;1784.0;808.0;2648.0;1932.0;1932.0;1168.0;1168.0;2132.0;2284.0;2284.0 2 79.0223:[c]([c])c([c][c])o;88.9916:[c]1[c][c][c][c]c1o;107.0012:[c]1[c]c([c][c]c1o)[O];110.9972:[c]([c]c([c]o)c=O)[O];116.9859:[c]1[c][c][c]c(c1o)c=O;120.9807:[c]([c]c(c([c])o)c=O)[O];134.9961:[c]1[c]c([c]c(c1o)c=O)[O];146.9983:[c]1[c]c([c]c(c1o[c])c=O)[O];153.007:[c]1[c][c][c]c2c1o[c]c([c])c2=O;163.0393:[c]1[c]c([c]c(c1o[c][c])c=O)[O];171.0164:[c]([c])c1c([c])c(c([c][c][O])[c]o1)=O 212.047344116 CNP0260625 C13H8O3 79.0223:[C5H3O]+;88.9916:[C6H2O-H]+;107.0012:[C6H4O2-H]+;110.9972:[C5H2O3]+H+;116.9859:[C7H2O2-H]+;120.9807:[C6H3O3-2H]+;134.9961:[C7H4O3-H]+;146.9983:[C8H4O3-H]+;153.007:[C10H3O2-2H]+;163.0393:[C9H5O3+H]+H+;171.0164:[C10H5O3-2H]+ UHFFFAOYSA WSACHQJPCNOREV 108.38318788211797 79.0223_22.8;88.9916_23.5;107.0012_27.5;110.9972_15.7;116.9859_121.3;120.9807_428.1;134.9961_82.1;146.9983_15.0;153.007_149.9;163.0393_17.5;171.0164_17.1 11 86 1967 1967_CNP0260625 0.9995382541933073 1.0 InChI=1S/C13H8O3/c14-8-5-6-10-12(7-8)16-11-4-2-1-3-9(11)13(10)15/h1-7,14H 808.0;1784.0;808.0;2648.0;1932.0;1932.0;1168.0;1168.0;2132.0;2284.0;2284.0 2 79.0223:[c]([c])c([c][c])o;88.9916:[c]1[c][c][c]c([c]1)o;107.0012:[c]1[c]c([c]c([c]1)o)[O];110.9972:[c]([c]c([c]c=O)o)[O];116.9859:[c]1[c][c][c]c(c1c=O)o;120.9807:[c]([c]c(c([c])c=O)o)[O];134.9961:[c]1[c]c([c]c(c1c=O)o)[O];146.9983:[c]1[c]c([c]c(c1c=O)o[c])[O];153.007:[c]1[c][c][c]c2c1c(c([c])[c]o2)=O;163.0393:[c]1[c]c([c]c(c1c=O)o[c][c])[O];171.0164:[c]([c])c1c([c])c([c]c([c][c][O])o1)=O 212.047344116 CNP0309441 C13H8O3 79.0223:[C5H3O]+;88.9916:[C6H2O-H]+;107.0012:[C6H4O2-H]+;110.9972:[C5H2O3]+H+;116.9859:[C7H2O2-H]+;120.9807:[C6H3O3-2H]+;134.9961:[C7H4O3-H]+;146.9983:[C8H4O3-H]+;153.007:[C10H3O2-2H]+;163.0393:[C9H5O3+H]+H+;171.0164:[C10H5O3-2H]+ UHFFFAOYSA XCJHDJAODLKGLG 108.38318788211797 79.0223_22.8;88.9916_23.5;107.0012_27.5;110.9972_15.7;116.9859_121.3;120.9807_428.1;134.9961_82.1;146.9983_15.0;153.007_149.9;163.0393_17.5;171.0164_17.1 11 86 1967 1967_CNP0309441 1.0 0.9563210322246872 InChI=1S/C13H8O3/c1-2-3-8-12(14)11-7-5-4-6-10(11)9-13(15)16/h1,4-7H,9H2,(H,15,16) 1572.0;2167.0;2167.0;1772.0;2261.0;448.0;1224.0;1672.0;1784.0;1772.0;1572.0;2261.0;348.0 2 70.9811:C(#[C])C#C[C][c];71.049:[c]([c])[C][C][O];74.9761:C(#[C])C([c][c])=O;79.0223:C(#[C])C#C[C]=O;88.9916:C(#[C])C#CC([c])=O;107.0012:[c]([c])[c][c][C]C(=O)[O];110.9972:[c]([C]C(=O)[O])[c][C]=O;120.9807:[c]([C]C(=O)[O])[c]C([C])=O;134.9961:C(#[C])C([c][c][C]C(=O)[O])=O;146.9983:C(#[C])C([c]c([c])[C]C(=O)[O])=O;153.007:C(#[C])C#CC([c]c([c])[C][C]=O)=O;163.0393:[c]1[c][c]c([C]C(=O)[O])c([c]1)[C]=O;171.0164:C([C])#CC(c([c][c])[c][C]C(=O)[O])=O 212.047344116 CNP0140617 C13H8O3 70.9811:[C6H-2H]+;71.049:[C4H4O+2H]+H+;74.9761:[C5HO-2H]+;79.0223:[C5HO+H]+H+;88.9916:[C6HO]+;107.0012:[C6H5O2-2H]+;110.9972:[C5H3O3]+;120.9807:[C6H3O3-2H]+;134.9961:[C7H3O3]+;146.9983:[C8H4O3-H]+;153.007:[C10H3O2-2H]+;163.0393:[C9H7O3]+;171.0164:[C10H5O3-2H]+ UHFFFAOYSA GZZLMNZSYOTUPH 103.64912211122927 70.9811_21.1;71.049_20.0;74.9761_16.4;79.0223_22.8;88.9916_23.5;107.0012_27.5;110.9972_15.7;120.9807_428.1;134.9961_82.1;146.9983_15.0;153.007_149.9;163.0393_17.5;171.0164_17.1 13 86 1967 1967_CNP0140617 0.9887530740070156 0.9192205435325748 InChI=1S/C13H8O3/c14-12-8-3-1-2-4-9(8)13(15)11-7-16-6-5-10(11)12/h1-6H,7H2 796.0;796.0;2032.0;796.0;1920.0;2132.0;2120.0;2132.0;1856.0;2132.0;1932.0 2 79.0223:[C]1=[C][C]=[C][C]O1;88.9916:[c]([c])c([c][c])[C]=O;107.0012:[C]1=[C]C(=[C][C]O1)[C]=O;116.9859:c1([c])[c]C([C]=[C]C1=O)=O;120.9807:C([C]O[C])(=[C][C]=O)[C]=O;134.9961:[C]1=[C]C(=C([C]O1)[C]=O)[C]=O;146.9983:c1([c])[c]C(C([C][O])=[C]C1=O)=O;156.9997:[C](=[C]C1=[C]C([c]c([c])C1=O)=O)[O];163.0393:[c]([c])c1[c]C([C]=C([C][O])C1=O)=O;171.0164:[c]([c])c1[c]C(C([C]=[C][O])=[C]C1=O)=O;183.0137:[c]([c])c1c([c])C(C([C]=[C][O])=[C]C1=O)=O 212.047344116 CNP0181233 C13H8O3 79.0223:[C5H4O-H]+;88.9916:[C6H3O-2H]+;107.0012:[C6H4O2-H]+;116.9859:[C7HO2]+;120.9807:[C6H3O3-2H]+;134.9961:[C7H4O3-H]+;146.9983:[C8H3O3]+;156.9997:[C9H3O3-2H]+;163.0393:[C9H4O3+2H]+H+;171.0164:[C10H4O3-H]+;183.0137:[C11H5O3-2H]+ UHFFFAOYSA ODADCRFMCATOSN 99.62805287479364 79.0223_22.8;88.9916_23.5;107.0012_27.5;116.9859_121.3;120.9807_428.1;134.9961_82.1;146.9983_15.0;156.9997_29.3;163.0393_17.5;171.0164_17.1;183.0137_16.4 11 86 1967 1967_CNP0181233 0.9832950048821553 0.7516989091669425 InChI=1S/C13H8O3/c14-10-8-13(12-6-3-7-15-12)16-11-5-2-1-4-9(10)11/h1-8H 808.0;808.0;2384.0;972.0;1772.0;2132.0;2132.0;2284.0;2284.0 2 79.0223:[c]1[c][c]oc1-[c];88.9916:[c]([c])[c]c([c])c=O;107.0012:[c]1[c][c]oc1-c([c])o;116.9859:[c]([c])c1[c]c([c][c]o1)=O;120.9807:c([c]c(-c([c])o[c])o)=O;134.9961:[c]1[c][c]oc1-c([c]c=O)o;146.9983:[c]([c])oc([c])-c([c]c=O)o[c];163.0393:[c]1[c][c]oc1-c([c]c=O)o[c][c];171.0164:[c]([c])c([c]c=O)o[c]-c1[c][c][c]o1 212.047344116 CNP0367049 C13H8O3 79.0223:[C5H3O]+;88.9916:[C6H3O-2H]+;107.0012:[C6H4O2-H]+;116.9859:[C7H3O2-2H]+;120.9807:[C6H3O3-2H]+;134.9961:[C7H4O3-H]+;146.9983:[C8H4O3-H]+;163.0393:[C9H5O3+H]+H+;171.0164:[C10H5O3-2H]+ UHFFFAOYSA BAYZQQMFPJBSGC 81.47152410302385 79.0223_22.8;88.9916_23.5;107.0012_27.5;116.9859_121.3;120.9807_428.1;134.9961_82.1;146.9983_15.0;163.0393_17.5;171.0164_17.1 9 86 1967 1967_CNP0367049 0.9600692554697748 1.0 InChI=1S/C5H7BrN4O/c1-2-3(6)4(11)10(8)5(7)9-2/h8H2,1H3,(H2,7,9) 1453.0;1158.0;1129.0;376.0;986.0;511.0;1366.0;917.0;753.0;1001.0;653.0;610.0;753.0;653.0;710.0;1553.0;653.0;916.0;873.0;1353.0;916.0;610.0 2 79.0211:c([C])([c])nc=[N];80.9312:;81.0174:c([C])([c]c=O)[n];87.0445:[N]=cn(c=O)[N];118.9475:[c]([C])[c]Br;128.9331:[c]([C])c([c])Br;143.9511:c([C])([c]Br)n[c];144.9472:[c]([c]nc=[N])Br;146.944:[c]([C])c(c=O)Br;158.9625:c([C])([c]Br)nc=[N];160.9602:c([C])([c]Br)nc=[N];162.9566:c([C])(c(c=O)Br)[n];162.9903:[c]([C])c([c]n[N])Br;171.9575:c([C])([c]Br)nc(=[N])[n];172.9421:c([C])(c(c([n])=O)Br)[n];172.9789:c([C])(c([c])Br)nc=[N];174.9775:c([C])([c]Br)nc(=[N])[n];176.973:[c]([C])c(c(n[N])=O)Br;178.9703:c([c][n])(c(n[N])=O)Br;186.9394:c1([c]nc(=[N])nc1=O)Br;190.9526:c([c]Br)(n(c(=[N])[n])[N])=O;190.9872:c([C])([c]Br)nc(=[N])n[N] 217.980322944 CNP0040197 C5H7BrN4O 79.0211:[C4H5N2-2H]+;80.9312:[Br+H]+H+;81.0174:[C4H4NO-H]+;87.0445:[C2H3N3O+H]+H+;118.9475:[C3H3Br]+H+;128.9331:[C4H3Br-H]+;143.9511:[C4H4BrN-H]+;144.9472:[C3H2BrN2]+;146.944:[C4H3BrO]+H+;158.9625:[C4H5BrN2-H]+;160.9602:[C4H5BrN2]+H+;162.9566:[C4H4BrNO+H]+H+;162.9903:[C4H5BrN2+2H]+H+;171.9575:[C4H4BrN3-H]+;172.9421:[C4H3BrN2O-H]+;172.9789:[C5H5BrN2]+H+;174.9775:[C4H4BrN3+H]+H+;176.973:[C4H5BrN2O]+H+;178.9703:[C3H3BrN3O+2H]+H+;186.9394:[C4HBrN3O]+H+;190.9526:[C3H4BrN4O]+;190.9872:[C4H7BrN4]+H+ UHFFFAOYSA JPOGVWCIWYTWAR 653.2172854197065 79.0211_215.2;80.9312_64.6;81.0174_33.8;87.0445_36.9;118.9475_38.4;128.9331_161.4;143.9511_39.2;144.9472_599.4;146.944_115.3;158.9625_530.2;160.9602_353.5;162.9566_345.8;162.9903_59.2;171.9575_69.9;172.9421_99.9;172.9789_49.9;174.9775_50.7;176.973_499.5;178.9703_276.6;186.9394_68.4;190.9526_84.5;190.9872_31.5 22 81 2099 2099_CNP0040197 1.0 0.6618213278469749 InChI=1S/C3H8O7P2/c1-2-3(9-2)11(4,5)10-12(6,7)8/h2-3H,1H3,(H,4,5)(H2,6,7,8) 435.0;1143.0;1243.0;1043.0;364.0;1288.0;708.0;699.0;808.0;435.0;335.0;1452.0 2 95.9516:P([O])([O])(=O)[O];96.9626:P([O])([O])(=O)[O];98.9751:P([O])([O])(=O)[O];108.961:[O][C]P([O])(=O)[O];144.9472:P(=O)OP([O])([O])=O;154.9292:[P]([C])(=O)OP([O])([O])=O;158.9625:[P]([C])(=O)OP([O])([O])=O;162.9566:[P]([O])(=O)OP([O])([O])=O;172.9421:P([C])([O])(=O)OP([O])([O])=O;176.973:[O][C]P([O])OP([O])([O])=O;189.0064:[C]1([C])[C](O1)P([O])OP([O])[O];190.9526:[O][C]P([O])(=O)OP([O])([O])=O 217.974525856 CNP0351709 C3H8O7P2 95.9516:[H2O4P-H]+;96.9626:[H2O4P]+;98.9751:[H2O4P+H]+H+;108.961:[CH2O4P]+;144.9472:[HO5P2+H]+H+;154.9292:[CH2O5P2-H]+;158.9625:[CH2O5P2+2H]+H+;162.9566:[H3O6P2+H]+H+;172.9421:[CH4O6P2-H]+;176.973:[CH4O6P2+2H]+H+;189.0064:[C3H8O5P2+2H]+H+;190.9526:[CH4O7P2]+H+ UHFFFAOYSA WODGUJUDEVOKET 432.31313120906657 95.9516_39.2;96.9626_668.6;98.9751_107.6;108.961_33.8;144.9472_599.4;154.9292_73.0;158.9625_530.2;162.9566_345.8;172.9421_99.9;176.973_499.5;189.0064_40.0;190.9526_84.5 12 81 2099 2099_CNP0351709 0.811543327788815 1.0 InChI=1S/C7H6BrFO/c1-10-6-4-2-3-5(9)7(6)8/h2-4H,1H3 1584.0;1584.0;1324.0;1908.0;1224.0;1324.0;1584.0;1784.0;1784.0;1324.0;1784.0;1684.0;1684.0;1224.0;1784.0 2 100.8945:[c]([c])Br;116.9076:[c]([c][O])Br;118.9053:[c]([c][O])Br;118.949:[c]([c])[c]Br;128.9331:[c]([c])[c][c]Br;130.9504:[c]([c])[c][c]Br;136.9323:c([c])([c]Br)F;138.9295:[c][c][c][c][c]Br;139.9242:[c][c][c][c][c]Br;142.9493:[c][c][c][c][c]Br;146.9446:c([c])([c]Br)O[C];157.9344:[c][c][c]c([c]Br)[O];159.9318:[c]([c][c])c([c]Br)F;160.9597:[c]([c])c([c]Br)O[C];162.9579:[c]([c][c])c([c]Br)F 203.958605132 CNP0108863 C7H6BrFO 100.8945:[C2Br-2H]+;116.9076:[C2BrO-2H]+;118.9053:[C2BrO]+;118.949:[C3HBr+2H]+H+;128.9331:[C4HBr]+H+;130.9504:[C4HBr+2H]+H+;136.9323:[C3HBrF+H]+H+;138.9295:[C5H2Br-2H]+;139.9242:[C5H2Br-H]+;142.9493:[C5H2Br+H]+H+;146.9446:[C4H4BrO]+;157.9344:[C5H3BrO]+;159.9318:[C5H3BrF-H]+;160.9597:[C5H5BrO]+H+;162.9579:[C5H3BrF+H]+H+ UHFFFAOYSA RNUBPKHSQXYYCV 167.28590250792067 100.8945_31.3;116.9076_11.4;118.9053_9.6;118.949_15.5;128.9331_58.8;130.9504_13.5;136.9323_60.7;138.9295_15.3;139.9242_29.4;142.9493_125.4;146.9446_47.0;157.9344_13.3;159.9318_15.3;160.9597_215.5;162.9579_146.9 15 83 2100 2100_CNP0108863 0.999693548871846 1.0 InChI=1S/C7H6BrFO/c1-10-7-3-2-5(9)4-6(7)8/h2-4H,1H3 1584.0;1584.0;1324.0;1908.0;1224.0;1324.0;1584.0;1784.0;1784.0;1324.0;1784.0;1684.0;1684.0;1224.0;1784.0 2 100.8945:[c][c]Br;116.9076:[c]([c]Br)[O];118.9053:[c]([c]Br)[O];118.949:[c][c][c]Br;128.9331:c([c])([c][c])Br;130.9504:c([c])([c][c])Br;136.9323:[c]([c][c]Br)F;138.9295:[c]([c])[c]c([c])Br;139.9242:[c]([c])[c]c([c])Br;142.9493:[c]([c])[c]c([c])Br;146.9446:c([c])([c]Br)O[C];157.9344:[c]([c])c(c([c])Br)[O];159.9318:[c][c]c([c][c]Br)F;160.9597:c([c])(c([c])O[C])Br;162.9579:[c][c]c([c][c]Br)F 203.958605132 CNP0249858 C7H6BrFO 100.8945:[C2Br-2H]+;116.9076:[C2BrO-2H]+;118.9053:[C2BrO]+;118.949:[C3HBr+2H]+H+;128.9331:[C4HBr]+H+;130.9504:[C4HBr+2H]+H+;136.9323:[C3HBrF+H]+H+;138.9295:[C5H2Br-2H]+;139.9242:[C5H2Br-H]+;142.9493:[C5H2Br+H]+H+;146.9446:[C4H4BrO]+;157.9344:[C5H3BrO]+;159.9318:[C5H3BrF-H]+;160.9597:[C5H5BrO]+H+;162.9579:[C5H3BrF+H]+H+ UHFFFAOYSA JIQXVIJARQLCOY 167.28590250792067 100.8945_31.3;116.9076_11.4;118.9053_9.6;118.949_15.5;128.9331_58.8;130.9504_13.5;136.9323_60.7;138.9295_15.3;139.9242_29.4;142.9493_125.4;146.9446_47.0;157.9344_13.3;159.9318_15.3;160.9597_215.5;162.9579_146.9 15 83 2100 2100_CNP0249858 1.0 0.9413084486908224 InChI=1S/C7H6BrFO/c1-10-7-3-2-5(8)4-6(7)9/h2-4H,1H3 1584.0;1324.0;1324.0;1324.0;1784.0;1224.0;1684.0;1324.0;1324.0;1684.0;1224.0;1684.0 2 118.949:c([c])([c])Br;128.9331:[c][c]c([c])Br;130.9504:[c][c]c([c])Br;136.9323:[c]([c][c]F)Br;138.9295:[c]([c]c([c])Br)[c];139.9242:[c]([c]c([c])Br)[c];142.9493:[c]([c]c([c])Br)[c];146.9446:[c]([c][c]Br)[c][O];157.9344:[c]([c]c([c])Br)[c][O];159.9318:[c][c]c([c][c]F)Br;160.9597:[c]([c][c]Br)[c]O[C];162.9579:[c][c]c([c][c]F)Br 203.958605132 CNP0028895 C7H6BrFO 118.949:[C3H2Br+H]+H+;128.9331:[C4H3Br-H]+;130.9504:[C4H3Br]+H+;136.9323:[C3HBrF+H]+H+;138.9295:[C5H2Br-2H]+;139.9242:[C5H2Br-H]+;142.9493:[C5H2Br+H]+H+;146.9446:[C4H2BrO+H]+H+;157.9344:[C5H3BrO]+;159.9318:[C5H3BrF-H]+;160.9597:[C5H5BrO]+H+;162.9579:[C5H3BrF+H]+H+ UHFFFAOYSA DWNXGZBXFDNKOR 157.46763337757497 118.949_15.5;128.9331_58.8;130.9504_13.5;136.9323_60.7;138.9295_15.3;139.9242_29.4;142.9493_125.4;146.9446_47.0;157.9344_13.3;159.9318_15.3;160.9597_215.5;162.9579_146.9 12 83 2100 2100_CNP0028895 0.9919017398769878 1.0 InChI=1S/C10H18O4/c1-2-3-4-5-6-8(10(13)14)7-9(11)12/h8H,2-7H2,1H3,(H,11,12)(H,13,14) 908.0;708.0;708.0;696.0;896.0;696.0;796.0;896.0;696.0 2 95.0872:[C]([C])[C][C][C][C][C];101.0591:[C]([C])[C][C]C(=O)[O];109.1004:[C]([C])[C][C][C][C][C][C];111.0447:[C]([C])[C][C]([C])C(=O)[O];115.0751:[C]([C])[C][C][C]C(=O)[O];125.013:[C]([C])[C]([C][C]=O)C(=O)[O];125.0973:[C]([C])[C][C][C][C][C][C]=O;127.0367:[C]([C])[C]([C][C]=O)C(=O)[O];127.0739:[C]([C])[C][C][C]([C])C(=O)[O] 202.120509056 CNP0253867 C10H18O4 95.0872:[C7H13-2H]+;101.0591:[C5H8O2]+H+;109.1004:[C8H14-H]+;111.0447:[C6H9O2-2H]+;115.0751:[C6H10O2]+H+;125.013:[C6H7O3-2H]+;125.0973:[C8H13O]+;127.0367:[C6H7O3]+;127.0739:[C7H11O2]+ UHFFFAOYSA ZJVMHPVIAUKERS 243.2110553143503 95.0872_240.5;101.0591_170.2;109.1004_225.7;111.0447_336.7;115.0751_181.3;125.013_251.6;125.0973_181.3;127.0367_303.4;127.0739_210.9 9 29 821 821_CNP0253867 0.8650181065523732 0.9655890395390616 InChI=1S/C10H18O4/c1-9(12)14-10(13)7-5-3-2-4-6-8-11/h11H,2-8H2,1H3 708.0;820.0;796.0;808.0;908.0;708.0;1291.0;808.0;708.0 2 83.0849:[C]([C][C][C][C])[C];95.0872:[C]([C][C][C][C])[C][C];101.0591:[C]([C])[C][C]C(=O)[O];111.0447:[C]([C])[C]C(=O)O[C][C];111.0806:[C]([C][C][C])[C][C][C]=O;115.0751:[C]([C][C])[C][C]C(=O)[O];125.0973:[C]([C][C][C][C])[C][C][C]=O;127.0367:[C]([C])[C][C]C(=O)O[C]=O;127.0739:[C]([C][C][C])[C][C]C(=O)[O] 202.120509056 CNP0220022 C10H18O4 83.0849:[C6H11]+;95.0872:[C7H13-2H]+;101.0591:[C5H8O2]+H+;111.0447:[C6H9O2-2H]+;111.0806:[C7H12O-H]+;115.0751:[C6H10O2]+H+;125.0973:[C8H14O-H]+;127.0367:[C6H8O3-H]+;127.0739:[C7H12O2-H]+ UHFFFAOYSA QNCYQSIQAGTLJX 234.84192930626503 83.0849_444.0;95.0872_240.5;101.0591_170.2;111.0447_336.7;111.0806_407.0;115.0751_181.3;125.0973_181.3;127.0367_303.4;127.0739_210.9 9 29 821 821_CNP0220022 1.0 0.9487037596299496 InChI=1S/C10H18O4/c1-7(2)8(10(12)14-4)5-6-9(11)13-3/h7-8H,5-6H2,1-4H3 908.0;796.0;1291.0;708.0;796.0;696.0;708.0;348.0 2 83.0849:[C][C][C][C]([C])[C];101.0591:[C]([C])[C]C(=O)O[C];111.0806:[C][C][C]([C]([C])[C])[C]=O;115.0751:[C]([C])([C])[C]C(=O)O[C];125.013:[C]([C][C]C(=O)O[C])[C]=O;125.0973:[C][C][C]([C]([C])[C])[C]O[C];127.0367:[C]([C][C]C(=O)O[C])[C]=O;127.0739:[C][C][C]([C][C])C(=O)O[C] 202.120509056 CNP0200197 C10H18O4 83.0849:[C6H12-H]+;101.0591:[C5H8O2]+H+;111.0806:[C7H11O]+;115.0751:[C6H11O2]+;125.013:[C6H7O3-2H]+;125.0973:[C8H15O-2H]+;127.0367:[C6H7O3]+;127.0739:[C7H12O2-H]+ UHFFFAOYSA KUWCMTGRPBPXDC 230.7352425602917 83.0849_444.0;101.0591_170.2;111.0806_407.0;115.0751_181.3;125.013_251.6;125.0973_181.3;127.0367_303.4;127.0739_210.9 8 29 821 821_CNP0200197 0.8558909493793561 0.9059381672905436 InChI=1S/C10H18O4/c1-2-3-4-5-7(11)10-8(12)6-9(13)14-10/h7-8,10-12H,2-6H2,1H3 908.0;708.0;1168.0;708.0;1256.0;1068.0;1056.0;1068.0;1056.0 2 83.0849:[C]([C])[C][C][C][C];95.0872:[C]([C])[C][C][C][C][C];101.0591:[C]([C])[C][C]([C][O])[O];111.0806:[C]([C])[C][C][C][C][C][O];115.0751:[C]([C])[C][C][C]([C][O])[O];125.013:[C]([C])[C]1[C]([C]C(=O)O1)[O];125.0973:[C]([C])[C][C][C][C][C][C][O];127.0367:[C]([C])[C]1[C]([C]C(=O)O1)[O];127.0739:[C]([C])[C][C][C]([C][C][O])[O] 202.120509056 CNP0232136 C10H18O4 83.0849:[C6H10]+H+;95.0872:[C7H11]+;101.0591:[C5H9O2]+;111.0806:[C7H11O]+;115.0751:[C6H11O2]+;125.013:[C6H7O3-2H]+;125.0973:[C8H14O-H]+;127.0367:[C6H7O3]+;127.0739:[C7H13O2-2H]+ UHFFFAOYSA RNEPLBQKCJIWGX 220.33417771628157 83.0849_444.0;95.0872_240.5;101.0591_170.2;111.0806_407.0;115.0751_181.3;125.013_251.6;125.0973_181.3;127.0367_303.4;127.0739_210.9 9 29 821 821_CNP0232136 0.9337824222309804 0.8967976144374096 InChI=1S/C10H18O4/c1-8(7-10(13)14)5-3-2-4-6-9(11)12/h8H,2-7H2,1H3,(H,11,12)(H,13,14) 696.0;708.0;796.0;896.0;348.0;796.0;708.0;348.0 2 83.0849:[C]([C])[C][C]([C])[C];95.0872:[C]([C][C])[C][C]([C])[C];101.0591:[C]([C])([C])[C]C(=O)[O];109.1004:[C]([C][C][C])[C][C]([C])[C];111.0806:[C]([C])[C][C]([C])[C][C]=O;115.0751:[C]([C])[C]([C])[C]C(=O)[O];125.0973:[C]([C][C])[C][C]([C])[C][C]=O;127.0739:[C]([C][C])[C][C][C]C(=O)[O] 202.120509056 CNP0139369 C10H18O4 83.0849:[C6H11]+;95.0872:[C7H13-2H]+;101.0591:[C5H9O2]+;109.1004:[C8H14-H]+;111.0806:[C7H11O]+;115.0751:[C6H11O2]+;125.0973:[C8H13O]+;127.0739:[C7H12O2-H]+ UHFFFAOYSA PLOUQIGEQKCKHG 218.1110942107142 83.0849_444.0;95.0872_240.5;101.0591_170.2;109.1004_225.7;111.0806_407.0;115.0751_181.3;125.0973_181.3;127.0739_210.9 8 29 821 821_CNP0139369 0.8528257416028335 0.8201011931365444 InChI=1S/C10H18O4/c1-3-8(7-12)9(4-5-11)6-10(13)14-2/h3,9,11-12H,4-7H2,1-2H3 708.0;1160.0;696.0;696.0;908.0;708.0;696.0 2 101.0591:[C]([C])[C]C(=O)O[C];111.0447:[C][C][C][C]C(=O)O[C];111.0806:[C]([C])=C([C][O])[C][C][C];115.0751:[C]([C][C]C(=[C])[C][O])[O];125.0973:[C]([C])=C([C][O])[C]([C][C])[C];127.0367:[C]([C][O])[C][C]C(=O)O[C];127.0739:[C]([C])=[C][C][C]C(=O)O[C] 202.120509056 CNP0350766 C10H18O4 101.0591:[C5H8O2]+H+;111.0447:[C6H9O2-2H]+;111.0806:[C7H11O]+;115.0751:[C6H10O2]+H+;125.0973:[C8H13O]+;127.0367:[C6H9O3-2H]+;127.0739:[C7H10O2]+H+ UHFFFAOYSA SQTYTHDMMRNHEH 199.4576766472968 101.0591_170.2;111.0447_336.7;111.0806_407.0;115.0751_181.3;125.0973_181.3;127.0367_303.4;127.0739_210.9 7 29 821 821_CNP0350766 0.7055801128231611 0.8126078938596386 InChI=1S/C10H18O4/c1-5(2)8-7(12)3-6(4-11)9(13)10(8)14/h3,5,7-14H,4H2,1-2H3 1256.0;1420.0;1056.0;796.0;1044.0;1044.0;1044.0;796.0 2 83.0849:[C]([C])([C])[C][C][C];101.0591:[C]([C])[C]([C][O])[C][O];111.0806:[C]([C])([C])[C][C]([C]=[C])[O];115.0751:[C]([C])([C])[C]([C][O])[C][O];125.013:C(=[C][C][O])([C])[C]([C][O])[O];125.0973:[C]([C])([C])[C][C]([C]=[C][C])[O];127.0367:[C]1=[C][C]([C][C]([C]1[O])[O])[O];127.0739:[C]([C])[C][C]([C]=[C][C][O])[O] 202.120509056 CNP0147258 C10H18O4 83.0849:[C6H9+H]+H+;101.0591:[C5H9O2]+;111.0806:[C7H11O]+;115.0751:[C6H12O2-H]+;125.013:[C6H7O3-2H]+;125.0973:[C8H12O]+H+;127.0367:[C6H8O3-H]+;127.0739:[C7H11O2]+ UHFFFAOYSA WJFMGTPPWYRFKM 197.63522342237425 83.0849_444.0;101.0591_170.2;111.0806_407.0;115.0751_181.3;125.013_251.6;125.0973_181.3;127.0367_303.4;127.0739_210.9 8 29 821 821_CNP0147258 0.6790247555760676 0.7920421620942135 InChI=1S/C10H18O4/c1-3-7(11)9-5-4-8(14-9)6(2)10(12)13/h6-9,11H,3-5H2,1-2H3,(H,12,13) 1068.0;796.0;696.0;696.0;1168.0;708.0;696.0 2 83.0849:[C]([C])[C][C][C][C];101.0591:[C]1[C][C]O[C]1[C][O];111.0447:[C][C][C]([C]([C])[C]=O)[O];111.0806:[C]([C])[C][C]1[C][C][C]O1;115.0751:[C]1[C][C]O[C]1[C]([C])[O];127.0367:[C]1[C][C]([C]C(=O)[O])O[C]1;127.0739:[C]1[C][C]([C][C])O[C]1[C][O] 202.120509056 CNP0326888 C10H18O4 83.0849:[C6H10]+H+;101.0591:[C5H8O2]+H+;111.0447:[C6H8O2-H]+;111.0806:[C7H11O]+;115.0751:[C6H10O2]+H+;127.0367:[C6H8O3-H]+;127.0739:[C7H11O2]+ UHFFFAOYSA WWQVFBOISMXNEW 192.63341009639336 83.0849_444.0;101.0591_170.2;111.0447_336.7;111.0806_407.0;115.0751_181.3;127.0367_303.4;127.0739_210.9 7 29 821 821_CNP0326888 0.8612407210096064 0.7837498252122901 InChI=1S/C10H18O4/c1-6(11)5-8-3-4-9(14-8)7(2)10(12)13/h6-9,11H,3-5H2,1-2H3,(H,12,13) 1068.0;796.0;808.0;708.0;1168.0;696.0;696.0 2 83.0849:[C][C][C][C][C][C];101.0591:[C]([C])([C][C])C(=O)[O];111.0447:[C]([C])[C]([C]([C])[C]=O)[O];111.0806:[C]1[C][C]([C])O[C]1[C][C];115.0751:[C]1[C][C]([C][C][O])O[C]1;127.0367:[C]1[C][C]O[C]1[C]C(=O)[O];127.0739:[C]1[C][C]O[C]1[C]([C])[C]=O 202.120509056 CNP0353648 C10H18O4 83.0849:[C6H10]+H+;101.0591:[C5H8O2]+H+;111.0447:[C6H8O2-H]+;111.0806:[C7H10O]+H+;115.0751:[C6H10O2]+H+;127.0367:[C6H8O3-H]+;127.0739:[C7H9O2+H]+H+ UHFFFAOYSA IVOODSRSVJPWLY 190.61662209231864 83.0849_444.0;101.0591_170.2;111.0447_336.7;111.0806_407.0;115.0751_181.3;127.0367_303.4;127.0739_210.9 7 29 821 821_CNP0353648 0.8911888330509901 0.7658152901625955 InChI=1S/C10H18O4/c1-7(11)2-3-8(12)6-9-4-5-10(13)14-9/h7-9,11-12H,2-6H2,1H3 1168.0;1244.0;808.0;448.0;708.0;1168.0;1056.0 2 101.0591:[C]1[C][C]([C])OC1=O;111.0447:[C]1[C][C]([C][C])OC1=O;111.0806:[C]([C][C][C])[C]([C][C])[O];115.0751:[C][C][C]([C][C]([C])[O])[O];125.0973:[C]([C][C][C])[C]([C][C][C])[O];127.0367:[C]([C])([C][C]OC([C])=O)[O];127.0739:[C]1[C][C]([C][C][C])OC1=O 202.120509056 CNP0347417 C10H18O4 101.0591:[C5H7O2+H]+H+;111.0447:[C6H7O2]+;111.0806:[C7H12O-H]+;115.0751:[C6H11O2]+;125.0973:[C8H14O-H]+;127.0367:[C6H9O3-2H]+;127.0739:[C7H9O2+H]+H+ UHFFFAOYSA STXXJRAORSDCEP 186.25474489631023 101.0591_170.2;111.0447_336.7;111.0806_407.0;115.0751_181.3;125.0973_181.3;127.0367_303.4;127.0739_210.9 7 29 821 821_CNP0347417 0.9377746753077787 0.7559172792436072 InChI=1S/C10H18O4/c1-6(11)5-8-3-4-9(12)7(2)10(13)14-8/h6-9,11-12H,3-5H2,1-2H3 1068.0;796.0;808.0;708.0;1156.0;1068.0;708.0 2 83.0849:[C][C][C][C][C][C];101.0591:[C]([C])([C]([C])[O])[C]=O;111.0447:[C]([C])[C][C]([C])O[C]=O;111.0806:[C]([C][C][C][C][C])[C][O];115.0751:[C]([C])[C]([C]([C])[C]=O)[O];127.0367:[C]1[C][C]OC([C][C]1[O])=O;127.0739:[C]1[C][C]OC([C]([C])[C]1)=O 202.120509056 CNP0148281 C10H18O4 83.0849:[C6H10]+H+;101.0591:[C5H8O2]+H+;111.0447:[C6H8O2-H]+;111.0806:[C7H11O]+;115.0751:[C6H10O2]+H+;127.0367:[C6H8O3-H]+;127.0739:[C7H9O2+H]+H+ UHFFFAOYSA FZPDDULMNZBINH 183.8474392151901 83.0849_444.0;101.0591_170.2;111.0447_336.7;111.0806_407.0;115.0751_181.3;127.0367_303.4;127.0739_210.9 7 29 821 821_CNP0148281 0.9215059110142658 0.7534017972917386 InChI=1S/C10H18O4/c11-8-4-2-1-3-5-9(12)6-7-10(13)14/h6-7,9,11-12H,1-5,8H2,(H,13,14) 696.0;708.0;808.0;1191.0;708.0;696.0;1191.0 2 83.0849:[C]([C][C][C])[C][C];101.0591:[C](=[C][C]([C])[O])[C][O];111.0447:[C]([C])[C][C]=[C]C(=O)[O];111.0806:[C][C][C][C][C]([C]=[C])[O];115.0751:[C]([C])[C]([C]=[C][C][O])[O];125.0973:[C]([C][C][C][C]([C]=[C])[O])[C];127.0739:[C]([C])[C][C][C]=[C]C(=O)[O] 202.120509056 CNP0251669 C10H18O4 83.0849:[C6H11]+;101.0591:[C5H7O2+H]+H+;111.0447:[C6H7O2]+;111.0806:[C7H11O]+;115.0751:[C6H9O2+H]+H+;125.0973:[C8H12O]+H+;127.0739:[C7H9O2+H]+H+ UHFFFAOYSA OAKQXDBQNMCTKD 183.235646195052 83.0849_444.0;101.0591_170.2;111.0447_336.7;111.0806_407.0;115.0751_181.3;125.0973_181.3;127.0739_210.9 7 29 821 821_CNP0251669 0.6745820604457969 0.7483723607274703 InChI=1S/C10H18O4/c1-7-5-6-9(12)8(11)3-2-4-10(13)14-7/h7-9,11-12H,2-6H2,1H3 1168.0;1168.0;796.0;696.0;1056.0;1156.0;696.0 2 101.0591:[C]([C])C(=O)O[C][C];111.0447:[C]([C][C]([C])O[C]=O)[C];111.0806:[C]([C][C])[C][C]([C][C])[O];115.0751:[C]([C])C(=O)O[C]([C])[C];125.0973:[C]([C])[C][C]([C][C][C][C])[O];127.0367:[C]([C][C]C(=O)[O])[C][C][O];127.0739:[C]([C])C(=O)O[C]([C])[C][C] 202.120509056 CNP0341522 C10H18O4 101.0591:[C5H8O2]+H+;111.0447:[C6H7O2]+;111.0806:[C7H12O-H]+;115.0751:[C6H10O2]+H+;125.0973:[C8H14O-H]+;127.0367:[C6H8O3-H]+;127.0739:[C7H12O2-H]+ UHFFFAOYSA WXDGXGHKXMKNCM 182.01243162061968 101.0591_170.2;111.0447_336.7;111.0806_407.0;115.0751_181.3;125.0973_181.3;127.0367_303.4;127.0739_210.9 7 29 821 821_CNP0341522 0.9042910004280885 0.7323023479336341 InChI=1S/C10H18O4/c1-5-6-3-8(11)10(2,13)7(6)4-14-9(5)12/h5-9,11-13H,3-4H2,1-2H3 1056.0;1256.0;796.0;1044.0;1244.0;1056.0;696.0 2 101.0591:[C]([C])(C([C])([C])[O])[O];111.0447:[C]1([C])[C][C]([O])O[C][C]1;111.0806:[C]1([C])[C]([C])[C][C]O[C]1;115.0751:[C]1([C])[C][C][C]O[C]1[O];125.0973:[C]([C])[C]1[C][C]C([C])([C]1)[O];127.0367:[C]1[C][C]([C]([C]1[C][O])[O])[O];127.0739:[C]1([C])[C]([C])[C][C]O[C]1[O] 202.120509056 CNP0210946 C10H18O4 101.0591:[C5H9O2]+;111.0447:[C6H9O2-2H]+;111.0806:[C7H10O]+H+;115.0751:[C6H10O2]+H+;125.0973:[C8H12O]+H+;127.0367:[C6H9O3-2H]+;127.0739:[C7H12O2-H]+ UHFFFAOYSA HQVHKNQKXHNPKP 178.10402685011567 101.0591_170.2;111.0447_336.7;111.0806_407.0;115.0751_181.3;125.0973_181.3;127.0367_303.4;127.0739_210.9 7 29 821 821_CNP0210946 0.7209242331703756 0.7250942510662747 InChI=1S/C10H18O4/c1-14-10(13)8-6-4-2-3-5-7-9(11)12/h2-8H2,1H3,(H,11,12) 696.0;708.0;808.0;348.0;708.0;348.0 2 83.0849:[C]([C][C][C])[C][C];101.0591:[C]([C])[C]C(=O)O[C];111.0806:[C]([C][C][C][C][C]=O)[C];115.0751:[C]([C])[C][C]C(=O)O[C];125.0973:[C]([C][C][C][C][C]=O)[C][C];127.0739:[C]([C][C][C][C]C(=O)[O])[C] 202.120509056 CNP0202412 C10H18O4 83.0849:[C6H11]+;101.0591:[C5H9O2]+;111.0806:[C7H11O]+;115.0751:[C6H11O2]+;125.0973:[C8H12O]+H+;127.0739:[C7H12O2-H]+ UHFFFAOYSA VVWPSAPZUZXYCM 176.35093800419713 83.0849_444.0;101.0591_170.2;111.0806_407.0;115.0751_181.3;125.0973_181.3;127.0739_210.9 6 29 821 821_CNP0202412 0.886251510507964 0.7175862564865556 InChI=1S/C10H18O4/c1-8(11)6-7-9(12)4-2-3-5-10(13)14/h2,4,8-9,11-12H,3,5-7H2,1H3,(H,13,14) 708.0;796.0;448.0;708.0;696.0;696.0 2 101.0591:[C]([C]=[C])[C]C(=O)[O];111.0447:[C]([C]=[C][C])[C]C(=O)[O];111.0806:[C]([C]=[C][C]([C][C])[O])[C];115.0751:[C](=[C])[C]([C][C][C][O])[O];125.0973:[C][C]=[C][C]([C][C][C][C])[O];127.0739:[C][C]=[C][C]([C][C][C][O])[O] 202.120509056 CNP0071825 C10H18O4 101.0591:[C5H7O2+H]+H+;111.0447:[C6H6O2]+H+;111.0806:[C7H10O]+H+;115.0751:[C6H10O2]+H+;125.0973:[C8H13O]+;127.0739:[C7H12O2-H]+ UHFFFAOYSA GWMRDCNMZJBGOG 174.52491071916924 101.0591_170.2;111.0447_336.7;111.0806_407.0;115.0751_181.3;125.0973_181.3;127.0739_210.9 6 29 821 821_CNP0071825 0.6599836911033732 0.713944374981973 InChI=1S/C10H18O4/c1-6-5-8(11)3-4-9(12)7(2)10(13)14-6/h6-9,11-12H,3-5H2,1-2H3 1068.0;1244.0;1056.0;696.0;1156.0;1068.0;696.0 2 83.0849:[C][C][C][C][C][C];101.0591:[C]([C])OC([C][C])=O;111.0447:[C]([C])([C][C][C])O[C]=O;111.0806:[C]([C][C][C][C][C])[C][O];115.0751:[C]([C])([C])OC([C][C])=O;127.0367:[C]([C][C][O])OC([C][C])=O;127.0739:[C]([C])OC([C]([C])[C][C])=O 202.120509056 CNP0435046 C10H18O4 83.0849:[C6H10]+H+;101.0591:[C5H8O2]+H+;111.0447:[C6H8O2-H]+;111.0806:[C7H11O]+;115.0751:[C6H10O2]+H+;127.0367:[C6H9O3-2H]+;127.0739:[C7H10O2]+H+ UHFFFAOYSA VPRMPOJFBSMYQJ 173.63916487510988 83.0849_444.0;101.0591_170.2;111.0447_336.7;111.0806_407.0;115.0751_181.3;127.0367_303.4;127.0739_210.9 7 29 821 821_CNP0435046 0.9325430007650903 0.702527990366521 InChI=1S/C10H18O4/c1-7-3-2-4-10(14-7)9(12)8(5-11)6-13-10/h7-9,11-12H,2-6H2,1H3 1428.0;1144.0;796.0;1156.0;1156.0;1168.0;708.0 2 83.0849:[C]([C][C][C])[C][C];101.0591:[C]1[C][C][C]([O])O[C]1;111.0447:[C]([C])[C]1[C]([C][C]O1)[O];111.0806:[C]1[C][C][C]([C])O[C]1[C];115.0751:[C]1[C][C][C]([O])O[C]1[C];127.0367:[C]([C])O[C]1[C]([C][C]O1)[O];127.0739:[C]1[C][C][C](O[C])O[C]1[C] 202.120509056 CNP0284789 C10H18O4 83.0849:[C6H10]+H+;101.0591:[C5H7O2+H]+H+;111.0447:[C6H8O2-H]+;111.0806:[C7H9O+H]+H+;115.0751:[C6H10O2]+H+;127.0367:[C6H8O3-H]+;127.0739:[C7H12O2-H]+ UHFFFAOYSA HHDGDTYWRGJPKE 170.8625739249113 83.0849_444.0;101.0591_170.2;111.0447_336.7;111.0806_407.0;115.0751_181.3;127.0367_303.4;127.0739_210.9 7 29 821 821_CNP0284789 0.7055703130536242 0.6917817389647029 InChI=1S/C10H18O4/c1-8(7-10(12)14-3)5-4-6-9(11)13-2/h8H,4-7H2,1-3H3 796.0;1291.0;796.0;348.0;708.0;348.0 2 83.0849:[C]([C][C])[C]([C])[C];101.0591:[C]([C])[C]C(=O)O[C];111.0806:[C]([C][C])[C]([C])[C][C]=O;115.0751:[C]([C])([C])[C]C(=O)O[C];125.0973:[C]([C][C])[C]([C])[C][C]O[C];127.0739:[C]([C][C])[C][C]C(=O)O[C] 202.120509056 CNP0190063 C10H18O4 83.0849:[C6H12-H]+;101.0591:[C5H9O2]+;111.0806:[C7H11O]+;115.0751:[C6H11O2]+;125.0973:[C8H15O-2H]+;127.0739:[C7H12O2-H]+ UHFFFAOYSA HJRDWNWLAOQATD 168.24896678080177 83.0849_444.0;101.0591_170.2;111.0806_407.0;115.0751_181.3;125.0973_181.3;127.0739_210.9 6 29 821 821_CNP0190063 0.855551386932623 0.690917725931088 InChI=1S/C10H18O4/c1-13-9(11)7-5-3-4-6-8-10(12)14-2/h3-8H2,1-2H3 796.0;1291.0;808.0;348.0;708.0;348.0 2 83.0849:[C]([C][C][C])[C][C];101.0591:[C]([C])[C]C(=O)O[C];111.0806:[C]([C][C][C])[C][C][C]=O;115.0751:[C]([C])[C][C]C(=O)O[C];125.0973:[C]([C][C][C])[C][C][C]O[C];127.0739:[C]([C][C][C])[C][C]C(=O)[O] 202.120509056 CNP0371182 C10H18O4 83.0849:[C6H12-H]+;101.0591:[C5H9O2]+;111.0806:[C7H11O]+;115.0751:[C6H11O2]+;125.0973:[C8H15O-2H]+;127.0739:[C7H12O2-H]+ UHFFFAOYSA LNLCRJXCNQABMV 168.03882925909096 83.0849_444.0;101.0591_170.2;111.0806_407.0;115.0751_181.3;125.0973_181.3;127.0739_210.9 6 29 821 821_CNP0371182 0.8727507464809001 0.6726880714605108 InChI=1S/C10H18O4/c1-7(11)5-8(12)6-9-3-2-4-10(13)14-9/h7-9,11-12H,2-6H2,1H3 1168.0;1244.0;808.0;448.0;1168.0;448.0 2 101.0591:[C]1[C][C]C(=O)O[C]1;111.0806:[C]([C])[C][C]([C][C][C])[O];115.0751:[C]1[C][C]C(=O)O[C]1[C];125.0973:[C]([C])[C][C][C]([C][C][C])[O];127.0367:[C]([C][C]([C])OC([C])=O)[O];127.0739:[C]1[C][C]C(=O)O[C]1[C][C] 202.120509056 CNP0071827 C10H18O4 101.0591:[C5H7O2+H]+H+;111.0806:[C7H12O-H]+;115.0751:[C6H9O2+H]+H+;125.0973:[C8H14O-H]+;127.0367:[C6H9O3-2H]+;127.0739:[C7H9O2+H]+H+ UHFFFAOYSA MRFXFWDDKXBNOQ 163.6051757572859 101.0591_170.2;111.0806_407.0;115.0751_181.3;125.0973_181.3;127.0367_303.4;127.0739_210.9 6 29 821 821_CNP0071827 0.8565336152539983 0.6328250274708742 InChI=1S/C10H18O4/c1-2-3-4-12-9-5-8-10(14-9)7(11)6-13-8/h7-11H,2-6H2,1H3 1528.0;820.0;1056.0;708.0;820.0;808.0 2 101.0591:[C]1([C]O[C]([C])[C]1)[O];111.0447:[C]1[C]O[C]2[C][C]O[C]12;115.0751:[C]([C])[C][C]O[C]([C])[O];125.0973:[C]([C])[C][C]O[C][C][C][C];127.0367:[C]1[C]O[C]2[C][C]([O])O[C]12;127.0739:[C]([C])[C]O[C]1[C][C][C]O1 202.120509056 CNP0199486 C10H18O4 101.0591:[C5H8O2]+H+;111.0447:[C6H8O2-H]+;115.0751:[C6H12O2-H]+;125.0973:[C8H14O-H]+;127.0367:[C6H8O3-H]+;127.0739:[C7H11O2]+ UHFFFAOYSA XQPKKOVRRXCFKK 153.91004276052402 101.0591_170.2;111.0447_336.7;115.0751_181.3;125.0973_181.3;127.0367_303.4;127.0739_210.9 6 29 821 821_CNP0199486 0.6423654917748532 0.63242383851776 InChI=1S/C10H18O4/c1-3-13-9(11)7-5-6-8-10(12)14-4-2/h3-8H2,1-2H3 820.0;348.0;820.0;1291.0;348.0 2 101.0591:[C]([C])OC([C][C])=O;111.0447:[C]([C][C][C]=O)[C][C]=O;111.0806:[C]([C])O[C][C][C][C][C];115.0751:[C]([C])OC([C][C][C])=O;127.0367:[C]([C][C]C(=O)[O])[C][C]=O 202.120509056 CNP0031190 C10H18O4 101.0591:[C5H9O2]+;111.0447:[C6H8O2-H]+;111.0806:[C7H13O-2H]+;115.0751:[C6H11O2]+;127.0367:[C6H8O3-H]+ UHFFFAOYSA VIZORQUEIQEFRT 153.81246917185666 101.0591_170.2;111.0447_336.7;111.0806_407.0;115.0751_181.3;127.0367_303.4 5 29 821 821_CNP0031190 0.784348720312065 0.6035702010508748 InChI=1S/C10H18O4/c1-6(11)5-8(12)3-4-9-7(2)10(13)14-9/h6-9,11-12H,3-5H2,1-2H3 796.0;908.0;448.0;1168.0;448.0 2 101.0591:[C]1([C])[C]([C])OC1=O;111.0806:[C]([C][C]([C][C][C])[O])[C];115.0751:[C]([C])[C]1[C]([C])C(=O)O1;127.0367:[C]([C][C][O])[C]1[C]C(=O)O1;127.0739:[C]([C][C])[C]1[C]([C])C(=O)O1 202.120509056 CNP0121525 C10H18O4 101.0591:[C5H7O2+H]+H+;111.0806:[C7H12O-H]+;115.0751:[C6H9O2+H]+H+;127.0367:[C6H8O3-H]+;127.0739:[C7H8O2+2H]+H+ UHFFFAOYSA JJZVXCYJOAIQSX 146.79494555387782 101.0591_170.2;111.0806_407.0;115.0751_181.3;127.0367_303.4;127.0739_210.9 5 29 821 821_CNP0121525 0.8720080784185833 0.6035317122509228 InChI=1S/C10H18O4/c1-6(2)5-8(11)14-9(7(3)4)10(12)13/h6-7,9H,5H2,1-4H3,(H,12,13) 908.0;708.0;360.0;896.0;796.0 2 101.0591:[C]([C])([C])[C]C(=O)[O];111.0447:[C]([C])([C])[C]OC([C])=O;115.0751:[C]([C])([C])[C]OC([C])=O;125.013:[C]([C])([C])[C]([C]=O)O[C]=O;127.0367:[C]([C])([C])[C]([C]=O)O[C]=O 202.120509056 CNP0384862 C10H18O4 101.0591:[C5H9O2]+;111.0447:[C6H9O2-2H]+;115.0751:[C6H9O2+H]+H+;125.013:[C6H7O3-2H]+;127.0367:[C6H7O3]+ UHFFFAOYSA SOJFCTIYHPWXGZ 146.78558465222375 101.0591_170.2;111.0447_336.7;115.0751_181.3;125.013_251.6;127.0367_303.4 5 29 821 821_CNP0384862 0.6547980407330928 0.5881320027589418 InChI=1S/C10H18O4/c1-7-2-4-8(5-3-7)10(14,6-11)9(12)13/h7-8,11,14H,2-6H2,1H3,(H,12,13) 696.0;696.0;1144.0;1144.0;1044.0;1044.0 2 83.0849:[C]1[C][C][C][C][C]1;101.0591:[C]([C])([C])[C]([C][O])[O];115.0751:[C]([C])[C]([C])[C]([C][O])[O];125.0973:[C]1[C][C]([C])[C][C][C]1[C][O];127.0367:[C]([C])[C]([C])[C](C(=O)[O])[O];127.0739:[C]([C])[C]([C][C])[C]([C][O])[O] 202.120509056 CNP0118615 C10H18O4 83.0849:[C6H10]+H+;101.0591:[C5H8O2]+H+;115.0751:[C6H10O2]+H+;125.0973:[C8H12O]+H+;127.0367:[C6H8O3-H]+;127.0739:[C7H12O2-H]+ UHFFFAOYSA GNVDNGIFOJAXNN 143.0402050551446 83.0849_444.0;101.0591_170.2;115.0751_181.3;125.0973_181.3;127.0367_303.4;127.0739_210.9 6 29 821 821_CNP0118615 0.6936894762287517 0.5803502917933516 InChI=1S/C10H18O4/c1-7(6-9(12)13)4-5-8(11)10(2,3)14/h6,8,11,14H,4-5H2,1-3H3,(H,12,13) 1072.0;796.0;908.0;448.0;448.0 2 101.0591:C([C])([C])=[C]C(=O)[O];115.0751:[C][C]C([C])=[C]C(=O)[O];125.0973:[C]([C][C][C])[C]C([C])([C])[O];127.0367:[C]([C][C]=[C]C(=O)[O])[C][O];127.0739:[C]([C]C([C])=[C]C(=O)[O])[C] 202.120509056 CNP0259603 C10H18O4 101.0591:[C5H7O2+H]+H+;115.0751:[C6H9O2+H]+H+;125.0973:[C8H14O-H]+;127.0367:[C6H8O3-H]+;127.0739:[C7H8O2+2H]+H+ UHFFFAOYSA MUEMUGYSVXBBRL 141.14760691905218 101.0591_170.2;115.0751_181.3;125.0973_181.3;127.0367_303.4;127.0739_210.9 5 29 821 821_CNP0259603 0.6142733586824004 0.5372392184542021 InChI=1S/C10H18O4/c1-6(4-11)7-3-9(13)10(2,14)8(7)5-12/h7-9,11-14H,1,3-5H2,2H3 708.0;1044.0;896.0;1056.0;696.0 2 101.0591:[C][C][C]([C]([C])[O])[O];111.0447:[C]1[C][C](C([C])([C]1)[O])[O];111.0806:C(=[C])([C])[C]([C])[C][C][O];115.0751:C(=[C])([C][O])[C][C][C][O];127.0739:[C]1[C][C](C([C])([C]1[C])[O])[O] 202.120509056 CNP0226683 C10H18O4 101.0591:[C5H9O2]+;111.0447:[C6H9O2-2H]+;111.0806:[C7H10O]+H+;115.0751:[C6H10O2]+H+;127.0739:[C7H11O2]+ UHFFFAOYSA ZHKYTTFZXBSTEE 130.66251727650325 101.0591_170.2;111.0447_336.7;111.0806_407.0;115.0751_181.3;127.0739_210.9 5 29 821 821_CNP0226683 0.5684839011876838 0.5135877620096545 InChI=1S/C10H18O4/c1-12-8-4-7(6-11)5-9(13-2)10(8)14-3/h6-10H,4-5H2,1-3H3 1256.0;1056.0;696.0;1156.0;696.0 2 101.0591:[C]([C][C]O[C])[C]=O;111.0447:[C]([C][C][C]O[C])[C]=O;115.0751:[C]([C])([C][C]O[C])[C]=O;127.0367:[C]([C][C]([C]O[C])[O])[C]=O;127.0739:[C]([C])([C][C][C]O[C])[C]=O 202.120509056 CNP0054426 C10H18O4 101.0591:[C5H8O2]+H+;111.0447:[C6H8O2-H]+;115.0751:[C6H10O2]+H+;127.0367:[C6H9O3-2H]+;127.0739:[C7H10O2]+H+ UHFFFAOYSA JUCQUBJWAUMSHO 124.91022159490343 101.0591_170.2;111.0447_336.7;115.0751_181.3;127.0367_303.4;127.0739_210.9 5 29 821 821_CNP0054426 0.6335583228487329 0.459494602438083 InChI=1S/C10H18O4/c1-3-5-7-13-9(11)10(12)14-8-6-4-2/h3-8H2,1-2H3 1303.0;720.0;348.0;1303.0;1203.0 2 88.9913:C(C(=O)[O])(=O)[O];101.0591:[C]([C])[C][C]O[C]=O;111.0447:[C]([C])[C][C]OC([C])=O;115.0751:[C]([C])[C][C]OC([C])=O;127.0367:[C]([C])[C][C]OC([C][O])=O 202.120509056 CNP0267112 C10H18O4 88.9913:[C2O4]+H+;101.0591:[C5H9O2]+;111.0447:[C6H9O2-2H]+;115.0751:[C6H9O2+H]+H+;127.0367:[C6H9O3-2H]+ UHFFFAOYSA JKRZOJADNVOXPM 111.754167170214 88.9913_151.7;101.0591_170.2;111.0447_336.7;115.0751_181.3;127.0367_303.4 5 29 821 821_CNP0267112 0.5708694584153268 0.3409006530530084 InChI=1S/C10H18O4/c1-7-5-6-8(2,10(4,12)13-7)14-9(7,3)11/h11-12H,5-6H2,1-4H3 1068.0;1056.0;1392.0;1044.0 2 101.0591:[C]([C])([C])O[C]([C])[O];115.0751:[C]([C])[C]([C])O[C]([C])[O];125.0973:[C]1[C][C]([C])O[C]([C])[C]1[C];127.0739:[C]1[C][C]OC([C])([C]1[C])[O] 202.120509056 CNP0365924 C10H18O4 101.0591:[C5H9O2]+;115.0751:[C6H11O2]+;125.0973:[C8H12O]+H+;127.0739:[C7H11O2]+ UHFFFAOYSA XXGORDDKAZGANR 82.91080758637335 101.0591_170.2;115.0751_181.3;125.0973_181.3;127.0739_210.9 4 29 821 821_CNP0365924 0.5304083273359123 0.2117362628361978 InChI=1S/C10H18O4/c1-4-6-9(11)13-8(3)14-10(12)7-5-2/h8H,4-7H2,1-3H3 708.0;360.0 2 101.0591:[C]([C])C(=O)O[C][C];115.0751:[C]([C])[C]C(=O)O[C][C] 202.120509056 CNP0425806 C10H18O4 101.0591:[C5H8O2]+H+;115.0751:[C6H11O2]+ UHFFFAOYSA QWCZLICLKFKDBO 51.49659993270832 101.0591_170.2;115.0751_181.3 2 29 821 821_CNP0425806 0.44535053217188525 0.2097401244691933 InChI=1S/C13H15NO/c15-13(8-10-14-11-9-13)7-6-12-4-2-1-3-5-12/h1-5,14-15H,8-11H2/p+1 2120.0;937.0;1058.0 2 88.9913:[c]([c])[c]C#C[C][O];91.0534:[c]1[c][c][c]c([c]1)[C];111.0806:C(#[C])C([C][C])([C][C])[O] 202.12264055209 CNP0402623 C13H16NO+ 88.9913:[C6H3O-2H]+;91.0534:[C7H5+H]+H+;111.0806:[C7H9O+H]+H+ UHFFFAOYSA NGARBXBWCQGVPP 51.011117013915694 88.9913_151.7;91.0534_159.1;111.0806_407.0 3 29 821 821_CNP0402623 0.39157555774951947 0.1825845679075425 InChI=1S/C11H14N4/c1-8(2)3-5-15-6-4-9(12)10-11(15)14-7-13-10/h3-4,6-7,12H,5H2,1-2H3,(H,13,14) 1630.0;1530.0 2 111.0806:[C]([C]=C([C])[C])n[c][n];125.0973:[C]([C]=C([C])[C])n[c]n[c] 202.121846448 CNP0211164 C11H14N4 111.0806:[C6H10N2]+H+;125.0973:[C7H11N2+H]+H+ UHFFFAOYSA GWPJDZKTVIOHOZ 44.40658544490808 111.0806_407.0;125.0973_181.3 2 29 821 821_CNP0211164 0.3756913834697425 1.0 InChI=1S/C13H18O4/c1-3-4-5-6-9-7-10(17-2)8-11(14)12(9)13(15)16/h7-8,14H,3-6H2,1-2H3,(H,15,16) 1572.0;708.0;1572.0;1324.0;808.0;1772.0;1784.0;1784.0;1684.0 2 81.0708:[C]([C])[C][C][c][c];95.0493:[c]([C])[c]c([c])O[C];95.0853:[C]([C])[C][C][C][c][c];107.05:[C]([C])[c][c]c([c])O[C];120.9813:[c]([c])[c]c([c]C(=O)[O])[O];123.1165:[C]([C])[C][C][C][c][c][c][c];138.9919:c([c])([c]c([c]C(=O)[O])[O])[O];153.0066:[c]1[c]c([c]c(c1C(=O)[O])[O])[O];165.0077:c1([C])[c]c([c]c(c1C(=O)[O])[O])[O] 238.120509056 CNP0327145 C13H18O4 81.0708:[C6H9]+;95.0493:[C6H7O]+;95.0853:[C7H12-H]+;107.05:[C7H9O-2H]+;120.9813:[C6H3O3-2H]+;123.1165:[C9H12+2H]+H+;138.9919:[C6H4O4-H]+;153.0066:[C7H4O4]+H+;165.0077:[C8H6O4-H]+ UHFFFAOYSA JWSADSZPLGCVPA 132.63647320624045 81.0708_106.9;95.0493_144.0;95.0853_225.4;107.05_188.2;120.9813_278.8;123.1165_106.9;138.9919_302.0;153.0066_95.3;165.0077_158.0 9 28 951 951_CNP0327145 1.0 0.9194599198196356 InChI=1S/C13H18O4/c1-2-3-4-5-10-8-6-7-9(14)12(15)11(8)13(16)17-10/h5,9,12,14-15H,2-4,6-7H2,1H3 808.0;1044.0;1056.0;1244.0;1668.0;1244.0;1320.0;1408.0 2 81.0708:[C]([C])[C][C][C]=[C];95.0493:[C]1[C][C]=[C][C]([C]1)[O];95.0853:[C]([C])[C][C][C]=[C][C];120.9813:C1(=[C])[C]=C([C][O])C(=O)O1;123.1165:[C]([C])[C][C][C]=[C][C][C][C];138.9919:[C]1[C]=C([C]([C][O])[O])C(=O)O1;153.0066:C1(=[C])[C]=C([C]([C][O])[O])C(=O)O1;165.0077:[C]([C])=C1[C]=C([C]([C][O])[O])C(=O)O1 238.120509056 CNP0231832 C13H18O4 81.0708:[C6H10-H]+;95.0493:[C6H6O]+H+;95.0853:[C7H10]+H+;120.9813:[C6H3O3-2H]+;123.1165:[C9H14]+H+;138.9919:[C6H4O4-H]+;153.0066:[C7H5O4]+;165.0077:[C8H7O4-2H]+ UHFFFAOYSA RPQMMYCOKKAFTQ 121.95392101936908 81.0708_106.9;95.0493_144.0;95.0853_225.4;120.9813_278.8;123.1165_106.9;138.9919_302.0;153.0066_95.3;165.0077_158.0 8 28 951 951_CNP0231832 0.8900608608412129 0.9188259888070912 InChI=1S/C13H18O4/c1-13(2,3)7-9-5-8(12(15)16)6-10(17-4)11(9)14/h5-6,14H,7H2,1-4H3,(H,15,16) 1572.0;708.0;1772.0;1324.0;808.0;1784.0;1772.0;1684.0 2 81.0708:[c]([c])[C][C]([C])[C];95.0493:[c]([C][C]([C])[C])[c][O];95.0853:[c]([c])[C]C([C])([C])[C];120.9813:c([c])([c][c][c][O])C(=O)[O];123.1165:[c]([c][c][C]C([C])([C])[C])[c];138.9919:c([c])([c]c([c][O])[O])C(=O)[O];153.0066:c1([c][c]c(c([c]1)[O])[O])C(=O)[O];165.0077:c1([c]c([C])c(c([c]1)[O])[O])C(=O)[O] 238.120509056 CNP0335184 C13H18O4 81.0708:[C6H9]+;95.0493:[C6H9O-2H]+;95.0853:[C7H12-H]+;120.9813:[C6H3O3-2H]+;123.1165:[C9H12+2H]+H+;138.9919:[C6H4O4-H]+;153.0066:[C7H4O4]+H+;165.0077:[C8H6O4-H]+ UHFFFAOYSA ODJRIOFBYCGUKP 121.86983864560916 81.0708_106.9;95.0493_144.0;95.0853_225.4;120.9813_278.8;123.1165_106.9;138.9919_302.0;153.0066_95.3;165.0077_158.0 8 28 951 951_CNP0335184 0.9403196775242916 0.8486273100419791 InChI=1S/C13H18O4/c1-3-8-4-5-10-11(12(8)14)13(15)9(6-16-2)7-17-10/h7-8,12,14H,3-6H2,1-2H3 1056.0;1056.0;1056.0;1256.0;1404.0;1256.0;1256.0;1244.0 2 81.0708:[C]([C])[C]([C][C])[C];95.0493:[C]1[C][C][C]([c][c]1)[O];95.0853:[C]([C])[C][C][C][c][c];102.9704:c1([C])[c]o[c][c]c1=O;107.05:[C]1[C][C]([C])[C]([c][c]1)[O];120.9813:[c]1[c]o[c]c([C][O])c1=O;153.0066:c1([C][O])[c]o[c]c([C][O])c1=O;165.0077:c1([C][O])[c]oc([C])c([C][O])c1=O 238.120509056 CNP0359165 C13H18O4 81.0708:[C6H9]+;95.0493:[C6H7O]+;95.0853:[C7H10]+H+;102.9704:[C6HO2-2H]+;107.05:[C7H9O-2H]+;120.9813:[C6H3O3-2H]+;153.0066:[C7H5O4]+;165.0077:[C8H7O4-2H]+ UHFFFAOYSA WQNHLSNFCSLZQY 112.55893347046688 81.0708_106.9;95.0493_144.0;95.0853_225.4;102.9704_278.8;107.05_188.2;120.9813_278.8;153.0066_95.3;165.0077_158.0 8 28 951 951_CNP0359165 0.7961801592035902 0.8012901237757787 InChI=1S/C13H18O4/c1-4-6-9-7-10(16-3)8-11(14)12(9)13(15)17-5-2/h7-8,14H,4-6H2,1-3H3 1572.0;1684.0;1684.0;1572.0;808.0;1784.0;1684.0;1784.0 2 81.0708:[C]([C])[C]c([c])[c];91.0544:[C]([C])[C][c][c][c][c];95.0493:[c]([C])[c]c([c])O[C];95.0853:[C]([C])[C][c][c][c][c];107.05:[C]([C])[C]c([c])[c][C]=O;138.9919:[c]([c]c([c]C(=O)[O])[O])O[C];153.0066:c([c])([c]c([c]C(=O)[O])[O])O[C];165.0077:[c]1[c]c([c]c(c1C(=O)[O])[O])O[C] 238.120509056 CNP0113002 C13H18O4 81.0708:[C6H8]+H+;91.0544:[C7H8-H]+;95.0493:[C6H7O]+;95.0853:[C7H8+2H]+H+;107.05:[C7H8O-H]+;138.9919:[C6H5O4-2H]+;153.0066:[C7H6O4-H]+;165.0077:[C8H6O4-H]+ UHFFFAOYSA ZTEGMSJYDACIAV 106.28029603261116 81.0708_106.9;91.0544_202.1;95.0493_144.0;95.0853_225.4;107.05_188.2;138.9919_302.0;153.0066_95.3;165.0077_158.0 8 28 951 951_CNP0113002 0.905914536147004 0.7720390775746793 InChI=1S/C13H18O4/c1-4-5-6-8(14)11-9(15)7-10(16)13(2,3)12(11)17/h7,16-17H,4-6H2,1-3H3 1703.0;1044.0;1156.0;796.0;1056.0;1044.0 2 81.0708:[C]([C])[C][C][C][C];95.0493:[C]([C]=[C][C]([C])[C])=O;107.05:[C]([C])[C][C]C([C]=[C])=O;138.9919:C([C]=[C][O])(C([C]=O)=[C][O])=O;153.0066:C([C])(C(C([C]=[C][O])=O)=[C][O])=O;165.0077:C1([C]=C([C]([C])C(=C1[C]=O)[O])[O])=O 238.120509056 CNP0237312 C13H18O4 81.0708:[C6H9]+;95.0493:[C6H5O+H]+H+;107.05:[C7H7O]+;138.9919:[C6H3O4]+;153.0066:[C7H5O4]+;165.0077:[C8H6O4-H]+ UHFFFAOYSA PJQMJSYIUUHNBS 102.40054042690454 81.0708_106.9;95.0493_144.0;107.05_188.2;138.9919_302.0;153.0066_95.3;165.0077_158.0 6 28 951 951_CNP0237312 0.776393292660823 0.7221445320955197 InChI=1S/C13H18O4/c1-3-4-5-10-8-6-7-9(14)12(16-2)11(8)13(15)17-10/h5,9,12,14H,3-4,6-7H2,1-2H3 1668.0;1268.0;1504.0;1056.0;1172.0;1604.0;1156.0;1604.0 2 81.0708:[C]([C])[C][C]=[C][C];91.0544:[C]([C])[C][C]=[C][C]=[C];95.0493:[C]1[C][C]=[C][C][C]1[O];95.0853:[C]([C])[C][C]=[C][C]=[C];107.05:[C]1[C][C]=[C][C]([C]1)O[C];123.1165:[C]([C])[C][C]=[C]C([C][C])=[C];153.0066:[C]1[C][C]=C([C]([C]1[O])[O])C(=O)[O];165.0077:[C]1[C]C=2[C]OC(C2[C]([C]1[O])[O])=O 238.120509056 CNP0302688 C13H18O4 81.0708:[C6H8]+H+;91.0544:[C7H8-H]+;95.0493:[C6H6O]+H+;95.0853:[C7H8+2H]+H+;107.05:[C7H8O-H]+;123.1165:[C9H12+2H]+H+;153.0066:[C7H7O4-2H]+;165.0077:[C8H7O4-2H]+ UHFFFAOYSA XJEUNELMMQEXLN 95.78270388232043 81.0708_106.9;91.0544_202.1;95.0493_144.0;95.0853_225.4;107.05_188.2;123.1165_106.9;153.0066_95.3;165.0077_158.0 8 28 951 951_CNP0302688 0.7740223327895847 0.6967210737301639 InChI=1S/C13H18O4/c1-7-5-4-6-9-12(7,3)10-13(17-9,8(2)14)11(15)16-10/h7,9-10H,4-6H2,1-3H3 1504.0;1044.0;1056.0;1244.0;1416.0;1592.0 2 81.0708:[C]([C])([C])[C]([C])[C];95.0853:[C]1[C][C][C][C]([C])[C]1;123.1165:[C]([C])[C]C([C])([C]([C])[C])[C];138.9919:C([C])(C1([C]OC1=O)O[C])=O;153.0066:[C]1([C])[C]OC2([C]=O)[C]1OC2=O;165.0077:[C]1([C])[C]([C])[C]2C([C]=O)(C(=O)O2)O1 238.120509056 CNP0193612 C13H18O4 81.0708:[C6H10-H]+;95.0853:[C7H11]+;123.1165:[C9H15]+;138.9919:[C6H5O4-2H]+;153.0066:[C7H5O4]+;165.0077:[C8H7O4-2H]+ UHFFFAOYSA OIMNCZKHBRGBKF 92.41062602803396 81.0708_106.9;95.0853_225.4;123.1165_106.9;138.9919_302.0;153.0066_95.3;165.0077_158.0 6 28 951 951_CNP0193612 0.6965970811676638 0.6910541923736376 InChI=1S/C13H18O4/c1-5-7(2)10(14)6-11-8(3)12(15)9(4)13(16)17-11/h7,15H,5-6H2,1-4H3 1291.0;1408.0;1056.0;796.0;1715.0;1256.0;1451.0 2 81.0708:[C]([C])[C]([C])[C][C];95.0493:c([C])([c])c([c][C])[O];95.0853:[C]([C])[C]([C])[C][C][c];107.05:[C]([C])C([C][c][c][C])=O;123.1165:[C]([C])[C]([C])[C][C][c][c][C];153.0066:c([C])([c][O])c(=O)o[c][C][C]=O;165.0077:c1([C])c([c]c([C][C]=O)oc1=O)[O] 238.120509056 CNP0436035 C13H18O4 81.0708:[C6H11-2H]+;95.0493:[C6H7O]+;95.0853:[C7H11]+;107.05:[C7H9O-2H]+;123.1165:[C9H14]+H+;153.0066:[C7H6O4-H]+;165.0077:[C8H6O4-H]+ UHFFFAOYSA YBSNCEVZJZFCEY 91.65899087082612 81.0708_106.9;95.0493_144.0;95.0853_225.4;107.05_188.2;123.1165_106.9;153.0066_95.3;165.0077_158.0 7 28 951 951_CNP0436035 0.7193899379496875 0.6898924827637835 InChI=1S/C13H18O4/c1-3-4-5-6-7-9-11-10(13(15)16-9)8(2)12(14)17-11/h9-11H,2-7H2,1H3 1256.0;348.0;1160.0;808.0 2 81.0708:[C]([C])[C][C][C][C];138.9919:C1(=[C])[C]([C]OC1=O)C(=O)[O];153.0066:C1(=[C])[C]2[C]([C]OC2=O)OC1=O;165.0077:[C]([C])[C]1[C]2[C]([C]C(=O)O2)C(=O)O1 238.120509056 CNP0130132 C13H18O4 81.0708:[C6H11-2H]+;138.9919:[C6H4O4-H]+;153.0066:[C7H5O4]+;165.0077:[C8H7O4-2H]+ UHFFFAOYSA AENZSPQGLJVLND 91.50490580528526 81.0708_106.9;138.9919_302.0;153.0066_95.3;165.0077_158.0 4 28 951 951_CNP0130132 0.709251779678835 0.6532827877716739 InChI=1S/C13H18O4/c1-5-7(2)12(15)9(4)11-6-10(14)8(3)13(16)17-11/h6-7,9,14H,5H2,1-4H3 1408.0;1420.0;796.0;1291.0;1256.0;1451.0 2 95.0493:[C]([C])C([C]([C])[c])=O;95.0853:[C]([C])[C]([C])[C][C][C];107.05:[C]([C])C([C]([C])[c][c])=O;123.1165:[C]([C])[C]([C])[C][C]([C])[c][c];153.0066:[C]([C])(c([c][c][O])oc=O)[C]=O;165.0077:[C]([C])(c1[c]c([c]c(=O)o1)[O])[C]=O 238.120509056 CNP0324915 C13H18O4 95.0493:[C6H8O-H]+;95.0853:[C7H13-2H]+;107.05:[C7H9O-2H]+;123.1165:[C9H14]+H+;153.0066:[C7H6O4-H]+;165.0077:[C8H6O4-H]+ UHFFFAOYSA VVRGKRUUYORUTO 86.6491249763757 95.0493_144.0;95.0853_225.4;107.05_188.2;123.1165_106.9;153.0066_95.3;165.0077_158.0 6 28 951 951_CNP0324915 0.702232149085471 0.6439732845559828 InChI=1S/C13H18O4/c1-9(14)7-5-3-4-6-8-11-10(2)12(15)17-13(11)16/h6,8-9,14H,3-5,7H2,1-2H3 796.0;1244.0;1156.0;1072.0;1056.0;796.0;1144.0 2 81.0708:[C]([C][C][C])[C]=[C];91.0544:[C]([C])[C]=[C][C]=[C][C];95.0493:[C](=[C])C(=[C][C])[C]=O;95.0853:[C]([C][C][C][C][C])[C];107.05:[C]([C])=[C]C(=[C][C])[C]=O;120.9813:[C](=[C])C1=[C]C(=O)OC1=O;123.1165:[C]([C][C][C])[C]=[C][C]=[C][C] 238.120509056 CNP0357516 C13H18O4 81.0708:[C6H10-H]+;91.0544:[C7H9-2H]+;95.0493:[C6H5O+H]+H+;95.0853:[C7H12-H]+;107.05:[C7H7O]+;120.9813:[C6H2O3-H]+;123.1165:[C9H13+H]+H+ UHFFFAOYSA AEYAUJJXGSCJRE 85.41434530254428 81.0708_106.9;91.0544_202.1;95.0493_144.0;95.0853_225.4;107.05_188.2;120.9813_278.8;123.1165_106.9 7 28 951 951_CNP0357516 0.708842925063232 0.5473211005125471 InChI=1S/C13H18O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h9,11H,1-4,6,8,10H2,(H,14,15)(H,16,17) 696.0;696.0;908.0;696.0;808.0;796.0 2 81.0708:[C]([C][C]C#[C])[C];91.0544:[C][C][C]C#C[C]=[C];95.0493:[C]([C])[C][C][C][C]=O;95.0853:[C]([C][C]C#[C])[C][C];107.05:[C]([C])C#C[C]=[C][C]=O;123.1165:[C]([C][C]C#[C])[C][C][C][C] 238.120509056 CNP0370185 C13H18O4 81.0708:[C6H8]+H+;91.0544:[C7H7]+;95.0493:[C6H9O-2H]+;95.0853:[C7H10]+H+;107.05:[C7H5O+H]+H+;123.1165:[C9H13+H]+H+ UHFFFAOYSA UXNRQWGDQOCUDJ 72.59474048334249 81.0708_106.9;91.0544_202.1;95.0493_144.0;95.0853_225.4;107.05_188.2;123.1165_106.9 6 28 951 951_CNP0370185 0.6006233931404384 0.5443839421286149 InChI=1S/C13H18O4/c1-8(14)4-5-11-10(12(16)17)6-9(15)7-13(11,2)3/h6,11H,4-5,7H2,1-3H3,(H,16,17) 1244.0;1244.0;1244.0;1244.0;1144.0;1539.0 2 81.0708:[C]([C])C([C])([C])[C];95.0493:[C]([C]C([C])([C])[C])=O;95.0853:[C]([C])[C]C([C])([C])[C];107.05:[C]([C]C([C])=O)[C][C]=[C];123.1165:[C]([C][C][C])[C]C([C])([C])[C];165.0077:[C]([C][C]=O)[C]C(=[C][C]=O)C([O])=O 238.120509056 CNP0265262 C13H18O4 81.0708:[C6H11-2H]+;95.0493:[C6H9O-2H]+;95.0853:[C7H13-2H]+;107.05:[C7H8O-H]+;123.1165:[C9H16-H]+;165.0077:[C8H7O4-2H]+ UHFFFAOYSA YHNGXQALPYIXQZ 72.20516615404958 81.0708_106.9;95.0493_144.0;95.0853_225.4;107.05_188.2;123.1165_106.9;165.0077_158.0 6 28 951 951_CNP0265262 0.6411218541612063 0.5429600579496174 InChI=1S/C13H18O4/c1-3-4-5-6-10(14)13-11(15)7-9(17-2)8-12(13)16/h7-8,15-16H,3-6H2,1-2H3 1291.0;708.0;1672.0;808.0;1967.0 2 81.0708:[C]([C])[C][C][C][C];95.0493:[C]([C])[C][C]C([c])=O;95.0853:[C]([C])[C][C][C][C][c];153.0066:c1([c]c(c([C]=O)c([c]1)[O])[O])[O];165.0077:c1([c]c(c(C([C])=O)c([c]1)[O])[O])[O] 238.120509056 CNP0135467 C13H18O4 81.0708:[C6H11-2H]+;95.0493:[C6H8O-H]+;95.0853:[C7H11]+;153.0066:[C7H4O4]+H+;165.0077:[C8H6O4-H]+ UHFFFAOYSA XQQUKAGHLDAJGO 72.01630717829319 81.0708_106.9;95.0493_144.0;95.0853_225.4;153.0066_95.3;165.0077_158.0 5 28 951 951_CNP0135467 0.7482852943686253 0.5211512069984907 InChI=1S/C13H18O4/c1-5-6-8(14)9-10(15)7(2)11(16)13(3,4)12(9)17/h16-17H,5-6H2,1-4H3 1156.0;1044.0;1156.0;1244.0;1056.0 2 81.0708:[C]([C])=[C][C]([C])[C];95.0493:[C]([C])[C]C([C]=[C])=O;107.05:C([C])([C]=O)=[C][C]([C])[C];153.0066:C([C])(C(C([C]=O)=[C][O])=O)=[C][O];165.0077:C([C])(C(C(C([C])=O)=[C][O])=O)=[C][O] 238.120509056 CNP0110165 C13H18O4 81.0708:[C6H7+H]+H+;95.0493:[C6H5O+H]+H+;107.05:[C7H7O]+;153.0066:[C7H5O4]+;165.0077:[C8H7O4-2H]+ UHFFFAOYSA BPVGMWLNNGZFIN 69.12365810345518 81.0708_106.9;95.0493_144.0;107.05_188.2;153.0066_95.3;165.0077_158.0 5 28 951 951_CNP0110165 0.6383399857686518 0.5027031564709256 InChI=1S/C13H18O4/c1-9(14)10(2)17-13(16)12(15)8-11-6-4-3-5-7-11/h3-7,9-10,12,14-15H,8H2,1-2H3 348.0;1772.0;348.0;1572.0;1672.0 2 81.0708:[c]([c])c([c][c])[C];91.0544:[c]1[c][c][c]c([c]1)[C];95.0493:[c]([c])c([c])[C][C][O];107.05:[c]([c])c([c][c])[C][C][O];148.07:[C]([C])([C]([C])OC([C][O])=O)[O] 238.120509056 CNP0307389 C13H18O4 81.0708:[C6H6+2H]+H+;91.0544:[C7H7]+;95.0493:[C6H7O]+;107.05:[C7H8O-H]+;148.07:[C6H11O4]+H+ UHFFFAOYSA UHCVHIWAANFGCC 66.67677374394842 81.0708_106.9;91.0544_202.1;95.0493_144.0;107.05_188.2;148.07_92.9 5 28 951 951_CNP0307389 0.6106236547625709 0.5007860231112866 InChI=1S/C13H18O4/c1-4-5-6-9(14)12-10(15)7-11(17-3)8(2)13(12)16/h7,15-16H,4-6H2,1-3H3 1967.0;1672.0;1584.0;796.0;1684.0 2 81.0708:[C]([C])[C][C][C][c];95.0493:c([C])(c([c])O[C])[c];107.05:[C]([C])[C][C]C([c][c])=O;153.0066:c([c][c]O[C])(c([C]=O)[c][O])[O];165.0077:c1([c]c([c]c(c1[C]=O)[O])O[C])[O] 238.120509056 CNP0112398 C13H18O4 81.0708:[C6H9]+;95.0493:[C6H6O]+H+;107.05:[C7H8O-H]+;153.0066:[C7H6O4-H]+;165.0077:[C8H6O4-H]+ UHFFFAOYSA AWISDPISFOVVAL 66.42249193645988 81.0708_106.9;95.0493_144.0;107.05_188.2;153.0066_95.3;165.0077_158.0 5 28 951 951_CNP0112398 0.7334303820949692 0.5007860231112866 InChI=1S/C13H18O4/c1-5-7(2)12(15)11-9(14)6-10(17-4)8(3)13(11)16/h6-7,14,16H,5H2,1-4H3 1967.0;1672.0;1584.0;796.0;1684.0 2 81.0708:[C]([C])[C]([C])[C][c];95.0493:c([C])(c([c])O[C])[c];107.05:[C]([C])[C]([C])C([c][c])=O;153.0066:c([c][c]O[C])(c([C]=O)[c][O])[O];165.0077:c1([c]c([c]c(c1[C]=O)[O])O[C])[O] 238.120509056 CNP0252070 C13H18O4 81.0708:[C6H9]+;95.0493:[C6H6O]+H+;107.05:[C7H8O-H]+;153.0066:[C7H6O4-H]+;165.0077:[C8H6O4-H]+ UHFFFAOYSA HDRPUFIQLCTRLW 66.42249193645988 81.0708_106.9;95.0493_144.0;107.05_188.2;153.0066_95.3;165.0077_158.0 5 28 951 951_CNP0252070 0.7544108811435422 0.5007860231112866 InChI=1S/C13H18O4/c1-7(2)5-9(14)12-10(15)6-11(17-4)8(3)13(12)16/h6-7,15-16H,5H2,1-4H3 1967.0;1672.0;1584.0;796.0;1684.0 2 81.0708:[C]([C])([C])[C][C][c];95.0493:c([C])(c([c])O[C])[c];107.05:[C]([C])([C])[C]C([c][c])=O;153.0066:c([c][c]O[C])(c([C]=O)[c][O])[O];165.0077:c1([c]c([c]c(c1[C]=O)[O])O[C])[O] 238.120509056 CNP0292846 C13H18O4 81.0708:[C6H9]+;95.0493:[C6H6O]+H+;107.05:[C7H8O-H]+;153.0066:[C7H6O4-H]+;165.0077:[C8H6O4-H]+ UHFFFAOYSA LFTHKHYHTUZOJP 66.42249193645988 81.0708_106.9;95.0493_144.0;107.05_188.2;153.0066_95.3;165.0077_158.0 5 28 951 951_CNP0292846 0.7544108811435422 0.4928745211521777 InChI=1S/C13H18O4/c1-2-3-8-17-13(16)12(15)9-10-4-6-11(14)7-5-10/h4-7,12,14-15H,2-3,8-9H2,1H3 1772.0;808.0;1784.0;448.0;348.0 2 81.0708:[c][c]c([c][c])[C];91.0544:[c]1[c]c([c][c][c]1)[C];95.0493:[c]1[c][c][c][c]c1[O];107.05:[c]1[c]c([c][c]c1[O])[C];153.0066:[c]([c][c][C][C](C(=O)[O])[O])[c][O] 238.120509056 CNP0113097 C13H18O4 81.0708:[C6H6+2H]+H+;91.0544:[C7H5+H]+H+;95.0493:[C6H5O+H]+H+;107.05:[C7H7O]+;153.0066:[C7H7O4-2H]+ UHFFFAOYSA HLWDVUCRWRFECP 65.37313821883942 81.0708_106.9;91.0544_202.1;95.0493_144.0;107.05_188.2;153.0066_95.3 5 28 951 951_CNP0113097 0.6311699382279656 0.482916559962102 InChI=1S/C13H18O4/c1-3-4-9-5-8-6-11(14)13(2,16)12(15)10(8)7-17-9/h3-4,9,11,14,16H,5-7H2,1-2H3 1320.0;1256.0;1044.0;1320.0;1044.0;1616.0 2 81.0708:[C]([C])=[C][C][C][C];95.0493:C=1([C][C]O[C][C]1)[C];95.0853:[C]([C])=[C][C][C][C][C];107.05:[C](=[C])[C]1[C][C]=[C][C]O1;123.1165:[C]([C])=[C][C][C]C([C])=[C][C];153.0066:[C]=1[C][C]([C](C(C1[C][O])=O)[O])[O] 238.120509056 CNP0000124 C13H18O4 81.0708:[C6H8]+H+;95.0493:[C6H7O]+;95.0853:[C7H10]+H+;107.05:[C7H7O]+;123.1165:[C9H12+2H]+H+;153.0066:[C7H7O4-2H]+ UHFFFAOYSA ANYJJKDBSMEOTF 64.05234936626316 81.0708_106.9;95.0493_144.0;95.0853_225.4;107.05_188.2;123.1165_106.9;153.0066_95.3 6 28 951 951_CNP0000124 0.6451658306000989 0.4711115540574565 InChI=1S/C13H18O4/c1-4-6-9(14)12-11(17-3)7-10(15)8(5-2)13(12)16/h7,15-16H,4-6H2,1-3H3 1672.0;1584.0;796.0;1584.0 2 95.0493:[C]([C])c([c][c])[c][O];107.05:[C]([C])[C]C([c][c][c])=O;153.0066:[c]([c]c(c([C]=O)[c][O])O[C])[O];165.0077:c1([c]c(c([C]=O)c([c]1)[O])O[C])[O] 238.120509056 CNP0190190 C13H18O4 95.0493:[C6H6O]+H+;107.05:[C7H7O]+;153.0066:[C7H6O4-H]+;165.0077:[C8H6O4-H]+ UHFFFAOYSA GRQAKVFPDMDUIF 62.48657501689213 95.0493_144.0;107.05_188.2;153.0066_95.3;165.0077_158.0 4 28 951 951_CNP0190190 0.7212501286723417 0.4296052306123899 InChI=1S/C13H18O4/c1-17-12-9-10(7-8-11(12)14)5-3-2-4-6-13(15)16/h7-9,14H,2-6H2,1H3,(H,15,16) 1572.0;1772.0;908.0;1572.0;808.0;1772.0 2 81.0708:[C]([C])[C]c([c])[c];91.0544:[C]([C])[C]c([c][c])[c];95.0493:[C]([C][C][C][C]=O)[C];95.0853:[C]([C][C])[C]c([c])[c];107.05:[c]1[c]c([C])[c][c]c1[O];123.1165:[C]([C][C][C])[C]c([c][c])[c] 238.120509056 CNP0170230 C13H18O4 81.0708:[C6H8]+H+;91.0544:[C7H9-2H]+;95.0493:[C6H9O-2H]+;95.0853:[C7H10]+H+;107.05:[C7H5O+H]+H+;123.1165:[C9H12+2H]+H+ UHFFFAOYSA SDESBGJMRHLYBN 56.98132265938101 81.0708_106.9;91.0544_202.1;95.0493_144.0;95.0853_225.4;107.05_188.2;123.1165_106.9 6 28 951 951_CNP0170230 0.6806243570058041 0.413372502751172 InChI=1S/C14H14N4/c1-2-5-13-12(4-1)11(10-18-13)6-9-17-14-15-7-3-8-16-14/h1-5,7-8,10,18H,6,9H2,(H,15,16,17) 2450.0;1773.0;305.0;448.0 2 91.0544:[c]1[c][c]c([c])[c][c]1;95.0493:[c]1[c][c]nc(n1)[N];107.05:[c]1[c][c]nc(n1)[N][C];148.07:[C]([C]c1[c]n[c][c]1)[N]c([n])[n] 238.121846448 CNP0396105 C14H14N4 91.0544:[C7H4+2H]+H+;95.0493:[C4H4N3]+H+;107.05:[C5H6N3-H]+;148.07:[C7H7N4]+H+ UHFFFAOYSA RTNLWWDTJVZDKV 54.82827088535238 91.0544_202.1;95.0493_144.0;107.05_188.2;148.07_92.9 4 28 951 951_CNP0396105 0.523581720741474 0.3929488675980559 InChI=1S/C13H18O4/c1-3-4-10-5-6-12(13(7-10)16-2)17-9-11(15)8-14/h3,5-7,11,14-15H,1,4,8-9H2,2H3 1324.0;1324.0;1324.0;1572.0;708.0 2 81.0708:[C](=[C])[C]c([c])[c];91.0544:[C](=[C])[C]c([c][c])[c];95.0493:c([C])([c])[c][c]O[C];107.05:[c]1[c][c][c]c([c]1)O[C];148.07:[C]([C][O])([C]O[c][c]O[C])[O] 238.120509056 CNP0254955 C13H18O4 81.0708:[C6H7+H]+H+;91.0544:[C7H8-H]+;95.0493:[C6H7O]+;107.05:[C7H6O]+H+;148.07:[C6H10O4+H]+H+ UHFFFAOYSA WSGHOKIAHKGCPG 52.11935194859207 81.0708_106.9;91.0544_202.1;95.0493_144.0;107.05_188.2;148.07_92.9 5 28 951 951_CNP0254955 0.5803036317089717 0.3922985149943117 InChI=1S/C13H18O4/c1-3-5-6-7-9-8-17-13(16)11(9)12(15)10(14)4-2/h4,6-7,10,12,14-15H,2-3,5,8H2,1H3 960.0;1160.0;1244.0;1420.0;972.0 2 81.0708:[C]([C])[C][C]=[C][C];91.0544:[C]([C])[C][C]=[C][C]=[C];95.0493:[C]([C])[C]=[C][C][C][O];95.0853:[C]([C])[C][C]=[C][C][C];153.0066:[C]=1[C]OC(C1[C]([C]([C])[O])[O])=O 238.120509056 CNP0295417 C13H18O4 81.0708:[C6H9]+;91.0544:[C7H9-2H]+;95.0493:[C6H8O-H]+;95.0853:[C7H11]+;153.0066:[C7H7O4-2H]+ UHFFFAOYSA COIHTPZGABOQCQ 52.03309147289095 81.0708_106.9;91.0544_202.1;95.0493_144.0;95.0853_225.4;153.0066_95.3 5 28 951 951_CNP0295417 0.5647065583584858 0.3635819181733225 InChI=1S/C13H18O4/c1-9-4-5-10(11(15)6-9)13(7-14)8-16-12(2,3)17-13/h4-6,14-15H,7-8H2,1-3H3 1772.0;808.0;896.0;348.0 2 81.0708:[c]([c]c([C])[c])[c];91.0544:[c]1[c]c([C])[c][c][c]1;95.0493:[c]1[c][c][c]c([c]1)[O];107.05:[c]1[c]c([C])[c]c([c]1)[O] 238.120509056 CNP0141526 C13H18O4 81.0708:[C6H6+2H]+H+;91.0544:[C7H5+H]+H+;95.0493:[C6H4O+2H]+H+;107.05:[C7H7O]+ UHFFFAOYSA PLNWGQHTSFMIJY 48.2242233480694 81.0708_106.9;91.0544_202.1;95.0493_144.0;107.05_188.2 4 28 951 951_CNP0141526 0.5441717186910163 0.3546194339666344 InChI=1S/C13H18O4/c1-5-10(14)6-8(2)11-7-12(16-4)9(3)13(15)17-11/h6-7,10,14H,5H2,1-4H3 708.0;1532.0;1056.0;1432.0;1256.0 2 81.0708:[C]([C])[C][C]=[C][C];91.0544:[C]([C])[C][C]=C([C])[c];95.0493:C([C])(=[C][C][O])[c][c];95.0853:[C]([C])[C][C]=C([C])[c];107.05:C([C])(=[C][C]([C])[O])[c][c] 238.120509056 CNP0220115 C13H18O4 81.0708:[C6H9]+;91.0544:[C7H9-2H]+;95.0493:[C6H7O]+;95.0853:[C7H9+H]+H+;107.05:[C7H9O-2H]+ UHFFFAOYSA MPDDBIZPSZZTPG 47.03547105172766 81.0708_106.9;91.0544_202.1;95.0493_144.0;95.0853_225.4;107.05_188.2 5 28 951 951_CNP0220115 0.5391469369497688 0.347496718314312 InChI=1S/C13H18O4/c1-8(7-14)5-6-11-9(2)12(16-4)10(3)13(15)17-11/h5-6,8,14H,7H2,1-4H3 1432.0;1256.0;1332.0;1156.0;1256.0 2 81.0708:[C](=[C][C]([C])[C])[c];91.0544:[C](=[C][C][C])[c][c][C];95.0493:[C](=[C][C]([C])[C])[c]o;95.0853:[C](=[C][C][C])[c][c][C];107.05:[C](=[C][C][C][O])[c][c][C] 238.120509056 CNP0352889 C13H18O4 81.0708:[C6H7+H]+H+;91.0544:[C7H9-2H]+;95.0493:[C6H7O]+;95.0853:[C7H9+H]+H+;107.05:[C7H9O-2H]+ UHFFFAOYSA BSQAJJDSLCONLB 46.09073916795273 81.0708_106.9;91.0544_202.1;95.0493_144.0;95.0853_225.4;107.05_188.2 5 28 951 951_CNP0352889 0.5242631869168434 0.3231327461335693 InChI=1S/C13H18O4/c1-6-7(14)8-9(15)12(2,3)11(17)13(4,5)10(8)16/h8H,6H2,1-5H3 1244.0;1244.0;1539.0 2 95.0493:[C]([C])C([C]([C])[C])=O;95.0853:[C]([C])([C])[C][C]([C])[C];165.0077:[C]([C]=O)([C]=O)C(C([C])([C])[C]=O)=O 238.120509056 CNP0345075 C13H18O4 95.0493:[C6H9O-2H]+;95.0853:[C7H12-H]+;165.0077:[C8H7O4-2H]+ UHFFFAOYSA IZVWNTVILPFEDY 42.859187824604064 95.0493_144.0;95.0853_225.4;165.0077_158.0 3 28 951 951_CNP0345075 0.48760789587823844 0.3208768186330173 InChI=1S/C13H18O4/c1-4-5-6-13(3)8-10(12(16)17-13)11(15)7-9(2)14/h4-6,9-10,14H,1,7-8H2,2-3H3 708.0;808.0;708.0;1539.0 2 81.0708:[C](=[C])[C]=[C][C][C];95.0493:[C](=[C])[C]=[C][C]([C])[O];95.0853:[C](=[C])[C]=[C][C]([C])[C];107.05:[C](=[C])[C]=[C][C]([C])O[C] 238.120509056 CNP0339760 C13H18O4 81.0708:[C6H8]+H+;95.0493:[C6H8O-H]+;95.0853:[C7H10]+H+;107.05:[C7H8O-H]+ UHFFFAOYSA NYXBCEPIKAHGDK 42.55996955712188 81.0708_106.9;95.0493_144.0;95.0853_225.4;107.05_188.2 4 28 951 951_CNP0339760 0.5257244533560778 0.3199963149965666 InChI=1S/C13H18O4/c1-3-7-10(13(16)17)8-5-6-9-12(15)11(14)4-2/h3-8,11-12,14-15H,2,9H2,1H3,(H,16,17) 1160.0;696.0;808.0;908.0 2 81.0708:[C]([C])=[C][C]=[C][C];91.0544:[C]([C])=[C][C]=[C][C]=[C];95.0493:[C]([C])=[C]C(=[C])[C]=O;107.05:[C](=[C])[C][C]([C][C]=[C])[O] 238.120509056 CNP0009573 C13H18O4 81.0708:[C6H6+2H]+H+;91.0544:[C7H7]+;95.0493:[C6H5O+H]+H+;107.05:[C7H9O-2H]+ UHFFFAOYSA BVRKKJURERJZPQ 42.443182660137786 81.0708_106.9;91.0544_202.1;95.0493_144.0;107.05_188.2 4 28 951 951_CNP0009573 0.49467613415089545 0.3149956290505563 InChI=1S/C13H18O4/c1-13(2)7-9(14)8-5-11(15-3)12(16-4)6-10(8)17-13/h5-6,9,14H,7H2,1-4H3 1932.0;1268.0;1684.0 2 95.0493:c([c])([C]([C])[O])[c][c];107.05:[C]1[C]C([C])([C])O[c][c]1;165.0077:c1([c]c(c([c]c1[O])O[C])[O])[C][O] 238.120509056 CNP0308983 C13H18O4 95.0493:[C6H6O]+H+;107.05:[C7H8O-H]+;165.0077:[C8H7O4-2H]+ UHFFFAOYSA DLBSZDGCDYZTGP 41.77990931264696 95.0493_144.0;107.05_188.2;165.0077_158.0 3 28 951 951_CNP0308983 0.5899662030950524 0.3005049358654542 InChI=1S/C13H18O4/c1-7-5-9-8(2)10(14)6-11(15-3)12(9)13(16-4)17-7/h6-7,13-14H,5H2,1-4H3 2196.0;2132.0;1572.0;2032.0;1256.0 2 81.0708:[C]([C])[C][c][c][C];91.0544:[C]([C])[C]c([c][C])[c];95.0493:c([C])([c][C])c([c])[O];95.0853:[C]([C])[C]c([c][C])[c];107.05:c1([C])[c][c][c][c]c1[O] 238.120509056 CNP0151208 C13H18O4 81.0708:[C6H9]+;91.0544:[C7H9-2H]+;95.0493:[C6H7O]+;95.0853:[C7H9+H]+H+;107.05:[C7H4O+2H]+H+ UHFFFAOYSA RVFOCWYFTDZVOO 39.85791487426132 81.0708_106.9;91.0544_202.1;95.0493_144.0;95.0853_225.4;107.05_188.2 5 28 951 951_CNP0151208 0.5932708540571033 0.2964380536351491 InChI=1S/C13H18O4/c1-9(14)5-6-10-7-11(15-2)13(17-4)12(8-10)16-3/h7-8H,5-6H2,1-4H3 1967.0;2167.0;1324.0;2067.0;1584.0 2 81.0708:[C]([C][C][C])[c][c];91.0544:[C]([C][C][C])c([c])[c];95.0493:[C]([C]C([C])=O)[c][c];95.0853:[C]([C][C][C])c([c])[c];107.05:[C]([C]C([C])=O)[c][c][c] 238.120509056 CNP0419300 C13H18O4 81.0708:[C6H8]+H+;91.0544:[C7H9-2H]+;95.0493:[C6H8O-H]+;95.0853:[C7H9+H]+H+;107.05:[C7H7O]+ UHFFFAOYSA DICCJSUMFVUGHA 39.31849795828852 81.0708_106.9;91.0544_202.1;95.0493_144.0;95.0853_225.4;107.05_188.2 5 28 951 951_CNP0419300 0.6615622673108036 0.2883328954460848 InChI=1S/C13H18O4/c1-9(2)12(14)8-17-11-5-3-10(4-6-11)7-13(15)16/h3-6,9,12,14H,7-8H2,1-2H3,(H,15,16) 708.0;908.0;696.0 2 91.0544:[c]1[c]c([c][c][c]1)[C];95.0493:[c]1[c][c][c][c]c1[O];107.05:[c]1[c][c][c][c]c1O[C] 238.120509056 CNP0213468 C13H18O4 91.0544:[C7H6]+H+;95.0493:[C6H4O+2H]+H+;107.05:[C7H6O]+H+ UHFFFAOYSA AZNLHCRHYZQMCK 38.24345836131236 91.0544_202.1;95.0493_144.0;107.05_188.2 3 28 951 951_CNP0213468 0.5197894867781154 0.2880809508221559 InChI=1S/C13H18O4/c1-7(2)11(15)10-8(14)6-9(17-5)13(3,4)12(10)16/h6-7,14H,1-5H3 1044.0;1056.0;1320.0 2 95.0493:[C](=[C])C([C])([C])[C]=O;107.05:[C]([C])([C])C([C]=[C][C])=O;153.0066:C([C]=[C]O[C])(=C([C]=O)[C]=O)[O] 238.120509056 CNP0146398 C13H18O4 95.0493:[C6H6O]+H+;107.05:[C7H7O]+;153.0066:[C7H5O4]+ UHFFFAOYSA ZLYRUMBXUOBQAT 38.21004131495116 95.0493_144.0;107.05_188.2;153.0066_95.3 3 28 951 951_CNP0146398 0.5035514791467318 0.2738780809470292 InChI=1S/C13H18O4/c1-7(2)11(15)10-8(14)6-9(17-5)13(3,4)12(10)16/h6-7,10H,1-5H3 1044.0;1056.0;1903.0 2 95.0493:[C](=[C])C([C])([C])[C]=O;107.05:[C]([C])([C])C([C][C][C])=O;153.0066:C([C]=[C]O[C])([C]([C]=O)[C]=O)=O 238.120509056 CNP0260150 C13H18O4 95.0493:[C6H6O]+H+;107.05:[C7H9O-2H]+;153.0066:[C7H5O4]+ UHFFFAOYSA NQBCCNHGJDEUDS 36.32622274530719 95.0493_144.0;107.05_188.2;153.0066_95.3 3 28 951 951_CNP0260150 0.5034566917643819 0.2621050085445613 InChI=1S/C14H14N4/c1-2-12(14-10-16-6-8-18-14)4-3-11(1)13-9-15-5-7-17-13/h1-8,13-14H,9-10H2 2034.0;1101.0;1324.0;1224.0 2 81.0708:[c]([c])c([c])[C][C];91.0544:[c]1[c][c][c][c]c1[C];95.0493:[C]=1[C]=N[C][C]([c])N1;107.05:[C]=1[C]=N[C][C]([c][c])N1 238.121846448 CNP0070284 C14H14N4 81.0708:[C6H6+2H]+H+;91.0544:[C7H5+H]+H+;95.0493:[C5H5N2+H]+H+;107.05:[C6H6N2]+H+ UHFFFAOYSA NSNHRZYMHZIUON 34.76468394304214 81.0708_106.9;91.0544_202.1;95.0493_144.0;107.05_188.2 4 28 951 951_CNP0070284 0.44181344755477636 0.2474153965630285 InChI=1S/C13H18O4/c1-6(8(3)14)10-5-11(9(4)15)13(17)12(16)7(10)2/h5-6,8,14,16-17H,1-4H3 1572.0;1672.0;1584.0;1572.0 2 81.0708:[C]([C])c([c])[c][C];95.0493:[C]([C])[c]c([C])[c][O];95.0853:[C]([C])([C][C])[c][c][C];107.05:[c]([C])[c][c][c]C([C])=O 238.120509056 CNP0429850 C13H18O4 81.0708:[C6H8]+H+;95.0493:[C6H8O-H]+;95.0853:[C7H10]+H+;107.05:[C7H7O]+ UHFFFAOYSA IFEDSIVJGZVVOS 32.8163056170435 81.0708_106.9;95.0493_144.0;95.0853_225.4;107.05_188.2 4 28 951 951_CNP0429850 0.5182902450659077 0.2415616495508895 InChI=1S/C13H18O4/c1-8(2)6-9-10(14)7-11(15-3)13(17-5)12(9)16-4/h6-7,14H,1-5H3 1784.0;1584.0;1324.0;1584.0 2 81.0708:C([C])([C])=[C][c][c];91.0544:C([C])([C])=[C][c][c][c];95.0493:C([C])([C])=[C][c][c][O];107.05:C([C])([C])=[C]c([c][O])[c] 238.120509056 CNP0400570 C13H18O4 81.0708:[C6H6+2H]+H+;91.0544:[C7H7]+;95.0493:[C6H8O-H]+;107.05:[C7H7O]+ UHFFFAOYSA WFAJYEPIRPEAOT 32.039885258311806 81.0708_106.9;91.0544_202.1;95.0493_144.0;107.05_188.2 4 28 951 951_CNP0400570 0.5484893968510102 0.2260768403400499 InChI=1S/C13H18O4/c1-8(14)9-4-5-11(15)10(6-9)7-12(16)13(2,3)17/h4-6,12,15-17H,7H2,1-3H3 2167.0;896.0;696.0 2 81.0708:[c][c]c([c])[C][C];95.0493:[c]1[c][c][c][c]c1[O];107.05:[c]1[c][c][c]c([C])c1[O] 238.120509056 CNP0170608 C13H18O4 81.0708:[C6H6+2H]+H+;95.0493:[C6H4O+2H]+H+;107.05:[C7H6O]+H+ UHFFFAOYSA MVXOAXKXHPEDBB 29.986034776314533 81.0708_106.9;95.0493_144.0;107.05_188.2 3 28 951 951_CNP0170608 0.49921443280716815 0.2046295800171683 InChI=1S/C13H18O4/c1-4-17-13(14)8-6-10-5-7-11(15-2)12(9-10)16-3/h5,7,9H,4,6,8H2,1-3H3 1672.0;1572.0;808.0 2 81.0708:[c][c]c([C][C])[c];95.0493:[c]([c][c][C])[c]O[C];107.05:[c]1[c][c][c]c([c]1)O[C] 238.120509056 CNP0299021 C13H18O4 81.0708:[C6H7+H]+H+;95.0493:[C6H7O]+;107.05:[C7H5O+H]+H+ UHFFFAOYSA GFAGDEMAMZYNAI 27.14134580715138 81.0708_106.9;95.0493_144.0;107.05_188.2 3 28 951 951_CNP0299021 0.5733586954860532 0.1924893651581623 InChI=1S/C13H18O4/c1-12(2)8-4-5-13(3)6-7(8)9(10(14)16-12)11(15)17-13/h7-9H,4-6H2,1-3H3 1504.0;1404.0;1516.0 2 81.0708:[C]([C])([C])[C]([C])[C];95.0853:[C]([C][C]([C])[C])[C][C];123.1165:[C]([C][C][C]([C])[C])[C]([C])[C] 238.120509056 CNP0221301 C13H18O4 81.0708:[C6H10-H]+;95.0853:[C7H11]+;123.1165:[C9H16-H]+ UHFFFAOYSA BOGWRXDLEWNHCD 25.53111052428684 81.0708_106.9;95.0853_225.4;123.1165_106.9 3 28 951 951_CNP0221301 0.42486516623570475 0.1919419312980141 InChI=1S/C13H18O4/c1-3-5-10-9(14)7-8-12(16-10)11(6-4-2)17-13(8)15/h3-6,8-12,14H,7H2,1-2H3 1068.0;1168.0;1528.0 2 81.0708:[C]([C])=[C][C][C][C];95.0493:[C]([C])=[C][C]([C][C])[O];107.05:[C]([C])=[C][C][C][C][C]=O 238.120509056 CNP0210915 C13H18O4 81.0708:[C6H8]+H+;95.0493:[C6H8O-H]+;107.05:[C7H8O-H]+ UHFFFAOYSA HYIOVPCFUNFYCR 25.458500827763103 81.0708_106.9;95.0493_144.0;107.05_188.2 3 28 951 951_CNP0210915 0.4493068872463103 0.1908359073739639 InChI=1S/C13H18O4/c1-13(2,16)11(14)5-8-3-4-9-6-17-7-10(9)12(8)15/h3-4,11,14-16H,5-7H2,1-2H3 2144.0;1224.0;1144.0 2 81.0708:[c]([c])c([C])[c][C];95.0493:[c]([c])c1[C]O[C][c]1;107.05:[c]1[c]c([C])c([c][c]1)[O] 238.120509056 CNP0175586 C13H18O4 81.0708:[C6H6+2H]+H+;95.0493:[C6H6O]+H+;107.05:[C7H5O+H]+H+ UHFFFAOYSA KHUWXIUITJIHAU 25.31180171519535 81.0708_106.9;95.0493_144.0;107.05_188.2 3 28 951 951_CNP0175586 0.46038215534216903 0.1908233069851965 InChI=1S/C13H18O4/c1-7(14)8-4-5-10-9(6-8)11(15)12(16)13(2,3)17-10/h4-7,11-12,14-16H,1-3H3 1784.0;1324.0;1156.0 2 81.0708:[c][c]c([c])[C][C];95.0493:[c][c]c([c])[C]([C])[O];107.05:[c]1[c]c([c][c][c]1)[C][O] 238.120509056 CNP0414716 C13H18O4 81.0708:[C6H6+2H]+H+;95.0493:[C6H8O-H]+;107.05:[C7H5O+H]+H+ UHFFFAOYSA RNNNVOIAPLFKAW 25.31013044406821 81.0708_106.9;95.0493_144.0;107.05_188.2 3 28 951 951_CNP0414716 0.4819594104101891 0.1900639355369756 InChI=1S/C13H18O4/c1-8(14)9-4-5-11(15)10(6-9)12(16)7-13(2,3)17/h4-6,8,14-15,17H,7H2,1-3H3 1784.0;896.0;1584.0 2 81.0708:[c][c]c([c])[C][C];95.0493:[c]1[c][c][c][c]c1[O];107.05:[c]([c]c([c])[C][C])[c][O] 238.120509056 CNP0281586 C13H18O4 81.0708:[C6H6+2H]+H+;95.0493:[C6H4O+2H]+H+;107.05:[C7H7O]+ UHFFFAOYSA HOGODXDDFLHTIP 25.20941009332269 81.0708_106.9;95.0493_144.0;107.05_188.2 3 28 951 951_CNP0281586 0.49385620178612966 0.1872590114901963 InChI=1S/C13H18O4/c1-9(14)12(15)7-6-10-4-3-5-13(16)11(10)8-17-2/h3-7,9,12,14-16H,8H2,1-2H3 896.0;808.0 2 95.0493:[c]1[c][c]c([c][c]1)[O];107.05:[c]1[c][c]c(c([C])[c]1)[O] 238.120509056 CNP0356612 C13H18O4 95.0493:[C6H4O+2H]+H+;107.05:[C7H5O+H]+H+ UHFFFAOYSA OACLBOXVALMZFJ 24.837374860146497 95.0493_144.0;107.05_188.2 2 28 951 951_CNP0356612 0.453526043128656 0.1867976568142698 InChI=1S/C13H18O4/c1-9-7-10(13(17)8-12(9)16)11(15)5-3-2-4-6-14/h7-8,14,16-17H,2-6H2,1H3 908.0;808.0 2 95.0493:[C]([C][C][C])[C][C]=O;107.05:c1([C])[c][c]c([c][c]1)[O] 238.120509056 CNP0248505 C13H18O4 95.0493:[C6H9O-2H]+;107.05:[C7H5O+H]+H+ UHFFFAOYSA KLBWXKFWQHALGU 24.7761824030344 95.0493_144.0;107.05_188.2 2 28 951 951_CNP0248505 0.4986337710979068 0.1779498039018653 InChI=1S/C13H18O4/c1-15-11-9-13(17-3)12(16-2)8-10(11)6-4-5-7-14/h4,6,8-9,14H,5,7H2,1-3H3 1784.0;1324.0;1572.0 2 81.0708:[C]([C]=[C][c][c])[C];95.0493:[C]([C]=[C][c][c])[C][O];107.05:[C](=[C])c([c])c([c])O[C] 238.120509056 CNP0276437 C13H18O4 81.0708:[C6H6+2H]+H+;95.0493:[C6H8O-H]+;107.05:[C7H7O]+ UHFFFAOYSA DTSLBABWMRJFAX 23.6026343972855 81.0708_106.9;95.0493_144.0;107.05_188.2 3 28 951 951_CNP0276437 0.4917667960861629 0.1700735122500776 InChI=1S/C13H18O4/c1-8(9(2)14)13(17-4)10-5-6-11(15)12(7-10)16-3/h5-8,13,15H,1-4H3 1572.0;808.0 2 95.0493:[c][c]c([c])[C]O[C];107.05:[c]1[c][c][c]c([c]1)O[C] 238.120509056 CNP0345373 C13H18O4 95.0493:[C6H7O]+;107.05:[C7H5O+H]+H+ UHFFFAOYSA WLUGKAVAULDYKC 22.557950850648627 95.0493_144.0;107.05_188.2 2 28 951 951_CNP0345373 0.5558680771036305 0.1700735122500776 InChI=1S/C13H18O4/c1-15-11(9-14)6-4-10-5-7-12(16-2)13(8-10)17-3/h4-8,11,14H,9H2,1-3H3 1572.0;808.0 2 95.0493:[c][c][c][c][c]O[C];107.05:[c]1[c][c][c]c([c]1)O[C] 238.120509056 CNP0414576 C13H18O4 95.0493:[C6H6O]+H+;107.05:[C7H5O+H]+H+ UHFFFAOYSA OBQHHHUWNROFCO 22.557950850648627 95.0493_144.0;107.05_188.2 2 28 951 951_CNP0414576 0.4732411343799227 0.1668609275432209 InChI=1S/C9H14N6O2/c1-4-10-7(16)9-6(13-12-5-11-9)14(2)8(17)15(9)3/h5H,4H2,1-3H3,(H,10,16)(H,11,12) 1291.0;1423.0 2 107.0006:[C]1([C]=N[N][C]=N1)[C][O];148.07:[C]12C(=N[N][C]=N1)N([C])[C]N2[C] 238.117823688 CNP0289805 C9H14N6O2 107.0006:[C4H3N3O-2H]+;148.07:[C6H8N5-2H]+ UHFFFAOYSA AGJSDQWGIXMIND 22.131844945254848 107.0006_95.3;148.07_92.9 2 28 951 951_CNP0289805 0.3819234778182833 0.1444309017376867 InChI=1S/C13H18O4/c1-14-7-5-6-10-8-11(15-2)13(17-4)12(9-10)16-3/h5-6,8-9H,7H2,1-4H3 1324.0;1572.0 2 95.0493:[C](=[C][C]O[C])[c][c];107.05:[C](=[C])c([c])[c][c]O[C] 238.120509056 CNP0311221 C13H18O4 95.0493:[C6H8O-H]+;107.05:[C7H7O]+ UHFFFAOYSA VPDGBDIZPWZPNE 19.15680542848384 95.0493_144.0;107.05_188.2 2 28 951 951_CNP0311221 0.48054746589185365 0.1441353941873533 InChI=1S/C13H18O4/c1-6-7-9-8-10(14-2)12(16-4)13(17-5)11(9)15-3/h6,8H,1,7H2,2-5H3 1324.0;1584.0 2 95.0493:[C](=[C])[C][c][c]O[C];107.05:[C](=[C])[C][c][c][c]O[C] 238.120509056 CNP0122314 C13H18O4 95.0493:[C6H8O-H]+;107.05:[C7H7O]+ UHFFFAOYSA HRAXJWRHSUTMCS 19.11761034920179 95.0493_144.0;107.05_188.2 2 28 951 951_CNP0122314 0.5007319283244389 0.1441353941873533 InChI=1S/C13H18O4/c1-6-7-9-8-10(14-2)12(16-4)13(17-5)11(9)15-3/h6-8H,1-5H3 1324.0;1584.0 2 95.0493:[C]([C])=[C][c][c]O[C];107.05:[C]([C])=[C][c][c][c]O[C] 238.120509056 CNP0252563 C13H18O4 95.0493:[C6H8O-H]+;107.05:[C7H7O]+ UHFFFAOYSA UZGCZTNAMZBYID 19.11761034920179 95.0493_144.0;107.05_188.2 2 28 951 951_CNP0252563 0.49432969519148545 0.1391567829393575 InChI=1S/C13H18O4/c1-7(2)12(15)11-9(14)6-10(16-4)8(3)13(11)17-5/h6-7,14H,1-5H3 1584.0;1584.0 2 95.0493:c([C])([c][c])[c]O[C];107.05:[C]([C])([C])C([c][c][c])=O 238.120509056 CNP0175875 C13H18O4 95.0493:[C6H6O]+H+;107.05:[C7H7O]+ UHFFFAOYSA YIQOFYKWUSYQAJ 18.457264911802707 95.0493_144.0;107.05_188.2 2 28 951 951_CNP0175875 0.5527563920388061 0.1391567829393575 InChI=1S/C13H18O4/c1-7(2)12(14)11-10(17-5)6-9(16-4)8(3)13(11)15/h6-7,15H,1-5H3 1584.0;1584.0 2 95.0493:c([C])(c([c])O[C])[c];107.05:[C]([C])([C])C([c][c][c])=O 238.120509056 CNP0232411 C13H18O4 95.0493:[C6H6O]+H+;107.05:[C7H7O]+ UHFFFAOYSA FEPANGQIGHBDFZ 18.457264911802707 95.0493_144.0;107.05_188.2 2 28 951 951_CNP0232411 0.5527563920388061 0.1391567829393575 InChI=1S/C13H18O4/c1-8(2)13(14)12-10(16-4)6-9(15-3)7-11(12)17-5/h6-8H,1-5H3 1584.0;1584.0 2 95.0493:[C]([C])([C])C([c][c])=O;107.05:[C]([C])([C])C([c][c][c])=O 238.120509056 CNP0352818 C13H18O4 95.0493:[C6H6O]+H+;107.05:[C7H7O]+ UHFFFAOYSA SFPOBVXEFQAMIK 18.457264911802707 95.0493_144.0;107.05_188.2 2 28 951 951_CNP0352818 0.563609635984556 0.1368159711251811 InChI=1S/C13H18O4/c1-6(2)10(14)9-11(15)7(3)13(17-5)8(4)12(9)16/h6,15-16H,1-5H3 1584.0;1684.0 2 95.0493:[c]([C])[c]c([C])[c][O];107.05:[c]([C])c(c([C])[c])O[C] 238.120509056 CNP0189872 C13H18O4 95.0493:[C6H6O]+H+;107.05:[C7H8O-H]+ UHFFFAOYSA HJCKGGNXLQCBHK 18.14678788833085 95.0493_144.0;107.05_188.2 2 28 951 951_CNP0189872 0.550096171369981 0.1368159711251811 InChI=1S/C13H18O4/c1-5-6-9(14)10-12(16)7(2)11(15)8(3)13(10)17-4/h15-16H,5-6H2,1-4H3 1584.0;1684.0 2 95.0493:[c]([C])c(c([C])[c])[O];107.05:[c]([C])[c]c([C])[c]O[C] 238.120509056 CNP0276554 C13H18O4 95.0493:[C6H6O]+H+;107.05:[C7H8O-H]+ UHFFFAOYSA VZFPFEZQTVOUFR 18.14678788833085 95.0493_144.0;107.05_188.2 2 28 951 951_CNP0276554 0.548132133351352 0.1368159711251811 InChI=1S/C13H18O4/c1-6(2)10(14)9-12(16)7(3)11(15)8(4)13(9)17-5/h6,15-16H,1-5H3 1584.0;1684.0 2 95.0493:[c]([C])c(c([C])[c])[O];107.05:[c]([C])[c]c([C])[c]O[C] 238.120509056 CNP0372039 C13H18O4 95.0493:[C6H6O]+H+;107.05:[C7H8O-H]+ UHFFFAOYSA XSRVOTDOTHTRED 18.14678788833085 95.0493_144.0;107.05_188.2 2 28 951 951_CNP0372039 0.5490740656481702 0.0 InChI=1S/C13H18O4/c1-8(14)9-4-13(16)10(2)5-12(9,15)6-11(13,3)17-7-10/h4,15-16H,5-7H2,1-3H3 2 238.120509056 CNP0423204 C13H18O4 UHFFFAOYSA PNXUETLHHILYAC 0.0 0 28 951 951_CNP0423204 0.37377513951193037 1.0 InChI=1S/C13H24O4/c1-9-7-13(16,17)8-11(2,3)10(9)5-6-12(4,14)15/h7,10,14-17H,5-6,8H2,1-4H3 696.0;796.0;1044.0;1044.0;1244.0;1044.0;1056.0;1044.0;696.0;1244.0;1044.0;1320.0;1244.0;1044.0;1320.0;1144.0;960.0;1244.0;1144.0;1244.0;1144.0;708.0;796.0;808.0;908.0;908.0;448.0;1244.0;448.0;1320.0;448.0;796.0 2 41.0387:[C]([C])=[C];55.054:[C]([C])([C])[C];67.0539:C([C])(=[C])[C][C];69.0695:[C]([C])[C]([C])[C];79.0541:[C][C][C]C([C])=[C];81.0696:[C][C][C]C([C])=[C];83.0486:[C]([C])=[C][C]([C])[O];83.0845:[C]([C])C([C])([C])[C];87.0458:[C]([C])=[C][C]([O])[O];93.07:C([C])(=[C])[C][C]([C])[C];95.0854:C([C])(=[C])[C][C]([C])[C];97.0648:[C]([C])([C])[C][C]([C])[O];107.0854:C([C])(=[C])[C]([C])[C]([C])[C];109.1012:C([C])(=[C])[C]([C])[C]([C])[C];111.0808:[C]([C][C][C][C])[C]([C])[O];111.1166:C([C])(=[C])[C]([C])[C]([C])[C];115.0759:[C]([C])([C])[C]C([C])([O])[O];121.1014:C([C])(=[C])[C]([C])C([C])([C])[C];125.1331:C([C])(=[C])[C]([C])C([C])([C])[C];135.1169:[C][C][C](C([C])=[C])C([C])([C])[C];136.1199:[C][C][C](C([C])=[C])C([C])([C])[C];151.1105:C1([C])=[C][C]([C]C([C])([C])[C]1[C])[O];153.0898:[C]1=[C]C([C]C([C])([C])[C]1[C])([O])[O];153.1279:C1([C])=[C][C]([C]C([C])([C])[C]1[C])[O];154.1299:C1([C])=[C][C]([C]C([C])([C])[C]1[C])[O];163.1118:[C][C][C]1C([C])=[C][C]([C]C1([C])[C])[O];171.1367:C1([C])=[C]C([C]C([C])([C])[C]1[C])([O])[O];181.1221:[C]([C][C]([C]=[C])C([C])([C])[C])C([C])([O])[O];185.1548:[C][C][C]1C([C])=[C]C([C]C1([C])[C])([O])[O];199.1328:[C]([C][C]C([C])([C])[C]C([C])([O])[O])[C]([C])[O];231.1593:[C]([C][C]1[C]=[C]C([C]C1([C])[C])([O])[O])C([C])([O])[O];232.1632:[C]([C][C](C([C])=[C][C]([O])[O])[C]([C])[C])C([C])([O])[O] 244.167459248 CNP0103338 C13H24O4 41.0387:[C3H4]+H+;55.054:[C4H8-H]+;67.0539:[C5H7]+;69.0695:[C5H9]+;79.0541:[C6H9-2H]+;81.0696:[C6H9]+;83.0486:[C5H6O]+H+;83.0845:[C6H11]+;87.0458:[C4H6O2]+H+;93.07:[C7H11-2H]+;95.0854:[C7H11]+;97.0648:[C6H9O]+;107.0854:[C8H13-2H]+;109.1012:[C8H13]+;111.0808:[C7H11O]+;111.1166:[C8H13+H]+H+;115.0759:[C6H11O2]+;121.1014:[C9H15-2H]+;125.1331:[C9H15+H]+H+;135.1169:[C10H17-2H]+;136.1199:[C10H17-H]+;151.1105:[C10H15O]+;153.0898:[C9H14O2-H]+;153.1279:[C10H15O+H]+H+;154.1299:[C10H15O+2H]+H+;163.1118:[C11H17O-2H]+;171.1367:[C10H17O2+H]+H+;181.1221:[C11H19O2-2H]+;185.1548:[C11H19O2+H]+H+;199.1328:[C11H19O3]+;231.1593:[C12H21O4+H]+H+;232.1632:[C12H22O4+H]+H+ UHFFFAOYSA APOIUMVPTCBLQD 527.2166676258146 41.0387_46.6;55.054_51.6;67.0539_56.6;69.0695_83.3;79.0541_108.2;81.0696_191.5;83.0486_39.1;83.0845_64.1;87.0458_35.8;93.07_224.8;95.0854_158.2;97.0648_291.4;107.0854_141.5;109.1012_108.2;111.0808_91.6;111.1166_116.6;115.0759_44.1;121.1014_141.5;125.1331_56.6;135.1169_999.0;136.1199_124.9;151.1105_40.8;153.0898_60.8;153.1279_740.9;154.1299_116.6;163.1118_149.9;171.1367_33.3;181.1221_108.2;185.1548_73.3;199.1328_80.8;231.1593_233.1;232.1632_37.5 32 51 953 953_CNP0103338 0.39281996166041244 0.8185071505249992 InChI=1S/C13H24O4/c1-4-5-10(14)8(2)11-6-7-12(17-11)9(3)13(15)16/h8-12,14H,4-7H2,1-3H3,(H,15,16) 1056.0;708.0;1156.0;1056.0;908.0;1068.0;708.0;708.0;1168.0;696.0;1168.0;1168.0;1068.0;808.0;708.0;1068.0;1244.0;908.0;708.0;708.0;708.0;348.0;896.0;796.0;808.0;448.0;796.0 2 41.0387:[C]([C])[C];55.054:[C]([C])[C][C];67.0539:[C]([C])[C][C][C];69.0695:[C][C][C][C][C];81.0696:[C]([C])[C][C][C][C];83.0486:[C]([C])([C][C])[C]=O;83.0845:[C]([C])[C][C][C][C];87.0458:[C]([C])([C])C(=O)[O];95.0854:[C]([C])[C][C][C]([C])[C];97.0648:[C]1[C][C]O[C]1[C][C];109.1012:[C]([C])[C][C][C]([C])[C][C];111.0808:[C]([C])[C][C][C]([C])[C][O];111.1166:[C]([C])[C][C][C]([C])[C][C];115.0393:[C]([C])([C]([C])[O])C(=O)[O];115.0759:[C]([C])[C][C]([C])C(=O)[O];125.1331:[C]([C])[C][C][C]([C])[C][C][C];141.0528:[C]([C])[C]O[C][C]([C])C(=O)[O];151.1105:[C]([C])[C][C][C]([C])[C]1[C][C][C]O1;153.0898:[C]1[C][C]([C][C])O[C]1[C]([C])[C]=O;153.1279:[C]([C])[C][C][C]([C])[C]1[C][C][C]O1;154.1299:[C]([C])[C][C][C]([C])[C]1[C][C][C]O1;171.1367:[C]([C])[C][C]([C]([C])[C]1[C][C][C]O1)[O];181.1221:[C]([C])[C]([C]([C])[C]1[C][C][C]([C][C])O1)[O];185.1548:[C]([C])[C]([C]([C])[C]1[C][C][C]([C][C])O1)[O];199.1328:[C]1[C][C]([C]([C])[C][C])O[C]1[C]([C])C(=O)[O];231.1593:[C]([C])[C]([C]([C])[C]1[C][C][C]([C]([C])C(=O)[O])O1)[O];232.1632:[C]([C])[C][C]([C]([C])[C]O[C]([C])[C]([C])C(=O)[O])[O] 244.167459248 CNP0131196 C13H24O4 41.0387:[C3H5]+;55.054:[C4H6]+H+;67.0539:[C5H8-H]+;69.0695:[C5H9]+;81.0696:[C6H11-2H]+;83.0486:[C5H6O]+H+;83.0845:[C6H11]+;87.0458:[C4H6O2]+H+;95.0854:[C7H12-H]+;97.0648:[C6H9O]+;109.1012:[C8H14-H]+;111.0808:[C7H12O-H]+;111.1166:[C8H14]+H+;115.0393:[C5H8O3-H]+;115.0759:[C6H10O2]+H+;125.1331:[C9H16]+H+;141.0528:[C7H11O3-2H]+;151.1105:[C10H17O-2H]+;153.0898:[C9H12O2]+H+;153.1279:[C10H17O]+;154.1299:[C10H17O]+H+;171.1367:[C10H19O2]+;181.1221:[C11H19O2-2H]+;185.1548:[C11H19O2+H]+H+;199.1328:[C11H17O3+H]+H+;231.1593:[C12H21O4+H]+H+;232.1632:[C12H22O4+H]+H+ UHFFFAOYSA PHBJNSWUIXMFPC 431.5306123276911 41.0387_46.6;55.054_51.6;67.0539_56.6;69.0695_83.3;81.0696_191.5;83.0486_39.1;83.0845_64.1;87.0458_35.8;95.0854_158.2;97.0648_291.4;109.1012_108.2;111.0808_91.6;111.1166_116.6;115.0393_34.1;115.0759_44.1;125.1331_56.6;141.0528_37.5;151.1105_40.8;153.0898_60.8;153.1279_740.9;154.1299_116.6;171.1367_33.3;181.1221_108.2;185.1548_73.3;199.1328_80.8;231.1593_233.1;232.1632_37.5 27 51 953 953_CNP0131196 0.643187418140428 0.7838708763459877 InChI=1S/C13H24O4/c1-4-10(14)8-11-6-7-12(17-11)9(3)13(15)16-5-2/h9-12,14H,4-8H2,1-3H3 708.0;708.0;908.0;1268.0;1168.0;708.0;1056.0;708.0;1168.0;796.0;1068.0;348.0;696.0;820.0;920.0;1168.0;360.0;796.0;448.0;796.0;796.0;1056.0;696.0;808.0 2 41.0387:[C]([C])[C];55.054:[C]([C])[C][C];67.0539:[C]([C])[C][C][C];69.0695:[C]([C])[C][C][C];81.0696:[C]([C])[C][C][C][C];83.0486:[C]1[C][C]([C])O[C]1;83.0845:[C]([C])[C][C][C][C];87.0458:[C]([C])C(=O)O[C];95.0854:[C]([C])[C][C][C][C][C];97.0648:[C]1[C][C]O[C]1[C][C];111.0808:[C]1[C][C]([C])O[C]1[C][C];115.0393:[C]([C])([C][O])C(=O)O[C];115.0759:[C]1[C][C]([C][C][O])O[C]1;141.0528:[C]1[C][C]O[C]1[C]([C])C(=O)[O];151.1105:[C]([C])[C][C][C]1[C][C][C]([C][C])O1;153.0898:[C]([C])OC([C]([C])[C][C][C][C])=O;153.1279:[C]([C])[C][C][C]1[C][C][C]([C][C])O1;154.1299:[C]([C])[C][C][C]1[C][C][C]([C][C])O1;171.1367:[C]([C])[C]([C][C]1[C][C][C]([C][C])O1)[O];181.1221:[C]([C])[C][C][C]1[C][C][C]([C]([C])[C]=O)O1;185.1548:[C]([C])[C][C][C]1[C][C][C]([C]([C])[C]=O)O1;199.1328:[C]([C])[C]([C][C]1[C][C][C]([C]([C])[C]=O)O1)[O];231.1593:[C]([C])OC([C]([C])[C]1[C][C][C]([C][C]([C])[O])O1)=O;232.1632:[C]([C])[C]([C][C]O[C]([C])[C]([C])C(=O)O[C][C])[O] 244.167459248 CNP0352000 C13H24O4 41.0387:[C3H4]+H+;55.054:[C4H7]+;67.0539:[C5H8-H]+;69.0695:[C5H9]+;81.0696:[C6H10-H]+;83.0486:[C5H8O-H]+;83.0845:[C6H10]+H+;87.0458:[C4H6O2]+H+;95.0854:[C7H12-H]+;97.0648:[C6H10O-H]+;111.0808:[C7H12O-H]+;115.0393:[C5H7O3]+;115.0759:[C6H10O2]+H+;141.0528:[C7H10O3-H]+;151.1105:[C10H17O-2H]+;153.0898:[C9H15O2-2H]+;153.1279:[C10H17O]+;154.1299:[C10H17O]+H+;171.1367:[C10H19O2]+;181.1221:[C11H18O2-H]+;185.1548:[C11H18O2+2H]+H+;199.1328:[C11H19O3]+;231.1593:[C12H21O4+H]+H+;232.1632:[C12H22O4+H]+H+ UHFFFAOYSA KJHMFBXSFYEECB 413.2697912760586 41.0387_46.6;55.054_51.6;67.0539_56.6;69.0695_83.3;81.0696_191.5;83.0486_39.1;83.0845_64.1;87.0458_35.8;95.0854_158.2;97.0648_291.4;111.0808_91.6;115.0393_34.1;115.0759_44.1;141.0528_37.5;151.1105_40.8;153.0898_60.8;153.1279_740.9;154.1299_116.6;171.1367_33.3;181.1221_108.2;185.1548_73.3;199.1328_80.8;231.1593_233.1;232.1632_37.5 24 51 953 953_CNP0352000 0.6113908429635032 0.7748267722567074 InChI=1S/C13H24O4/c1-5-16-12(15)9(2)11(14)10-6-7-17-13(3,4)8-10/h9-11,14H,5-8H2,1-4H3 808.0;808.0;908.0;1156.0;1256.0;708.0;1056.0;708.0;1256.0;1244.0;1056.0;348.0;696.0;820.0;1268.0;920.0;360.0;796.0;448.0;796.0;1256.0;796.0;908.0;1244.0 2 41.0387:[C]([C])[C];55.054:[C]([C])([C])[C];67.0539:[C][C][C]([C])[C];69.0695:[C][C][C]([C])[C];81.0696:[C]([C])[C][C]([C])[C];83.0486:[C]([C])[C]([C][C])[O];83.0845:[C]([C])[C][C]([C])[C];87.0458:[C]([C])C(=O)O[C];95.0854:[C][C][C][C][C]([C])[C];97.0648:[C]1[C][C][C][C]([C])O1;111.0808:[C][C][C]([C])[C]([C][C])[O];115.0393:[C]([C])([C][O])C(=O)O[C];115.0759:[C]([C])OC([C]([C])[C])=O;141.0528:[C]([C])([C]([C][C])[O])C(=O)O[C];151.1105:[C]1[C][C]([C]C([C])([C])O1)[C][C][C];153.0898:[C]([C])OC([C]([C])[C][C]([C])[C])=O;153.1279:[C]1[C][C]([C]C([C])([C])O1)[C][C][C];154.1299:[C]1[C][C]([C]C([C])([C])O1)[C][C][C];171.1367:[C]1[C][C]([C]C([C])([C])O1)[C]([C][C])[O];181.1221:[C]1[C][C]([C]C([C])([C])O1)[C][C]([C])[C]=O;185.1548:[C]1[C][C]([C]C([C])([C])O1)[C][C]([C])[C]=O;199.1328:[C]1[C][C]([C]C([C])([C])O1)[C]([C]([C])[C]=O)[O];231.1593:[C]1[C][C]([C]C([C])([C])O1)[C]([C]([C])C(=O)O[C])[O];232.1632:[C]([C])OC([C]([C])[C]([C][C]C([C])([C])O[C])[O])=O 244.167459248 CNP0191183 C13H24O4 41.0387:[C3H6-H]+;55.054:[C4H8-H]+;67.0539:[C5H9-2H]+;69.0695:[C5H9]+;81.0696:[C6H11-2H]+;83.0486:[C5H9O-2H]+;83.0845:[C6H11]+;87.0458:[C4H6O2]+H+;95.0854:[C7H13-2H]+;97.0648:[C6H10O-H]+;111.0808:[C7H13O-2H]+;115.0393:[C5H8O3-H]+;115.0759:[C6H8O2+2H]+H+;141.0528:[C7H11O3-2H]+;151.1105:[C10H17O-2H]+;153.0898:[C9H14O2-H]+;153.1279:[C10H17O]+;154.1299:[C10H17O]+H+;171.1367:[C10H19O2]+;181.1221:[C11H18O2-H]+;185.1548:[C11H18O2+2H]+H+;199.1328:[C11H19O3]+;231.1593:[C12H21O4+H]+H+;232.1632:[C12H22O4+H]+H+ UHFFFAOYSA FZFOOMUZELIHDR 408.5015888564472 41.0387_46.6;55.054_51.6;67.0539_56.6;69.0695_83.3;81.0696_191.5;83.0486_39.1;83.0845_64.1;87.0458_35.8;95.0854_158.2;97.0648_291.4;111.0808_91.6;115.0393_34.1;115.0759_44.1;141.0528_37.5;151.1105_40.8;153.0898_60.8;153.1279_740.9;154.1299_116.6;171.1367_33.3;181.1221_108.2;185.1548_73.3;199.1328_80.8;231.1593_233.1;232.1632_37.5 24 51 953 953_CNP0191183 0.6249510648823062 0.772606842341387 InChI=1S/C13H24O4/c1-11(14)8-6-4-3-5-7-9-12(15)10-13(16)17-2/h12,15H,3-10H2,1-2H3 796.0;796.0;1291.0;796.0;1291.0;796.0;796.0;808.0;1291.0;796.0;1291.0;796.0;1091.0;808.0;808.0;1091.0;808.0;908.0;708.0;808.0;348.0;908.0;348.0;808.0;448.0 2 41.0387:[C]([C])[C];55.054:[C]([C])[C][C];67.0539:[C]([C])[C][C][C];69.0695:[C][C][C][C][C];81.0696:[C]([C])[C][C][C][C];83.0486:[C]([C])[C][C][C]=O;83.0845:[C]([C][C][C][C])[C];87.0458:[C]([C])([C][C]=O)[O];95.0854:[C]([C][C])[C][C][C][C];97.0648:[C]([C][C])[C][C][C]=O;109.1012:[C]([C][C][C])[C][C][C][C];111.0808:[C]([C][C][C])[C][C][C]=O;111.1166:[C]([C][C][C])[C][C][C][C];115.0393:[C]([C])[C]([C]C(=O)[O])[O];115.0759:[C]([C])[C][C]([C][C]=O)[O];125.1331:[C]([C][C][C][C])[C][C][C][C];151.1105:[C]([C][C][C][C][C])[C][C]C([C])=O;153.0898:[C][C][C][C][C][C][C]C(=O)O[C];153.1279:[C]([C][C][C][C][C])[C][C]C([C])=O;154.1299:[C]([C][C][C][C][C])[C][C]C([C])=O;171.1367:[C]([C][C][C][C][C][O])[C][C]C([C])=O;181.1221:[C]([C][C][C][C][C][C]C(=O)O[C])[C][C];185.1548:[C]([C][C][C][C][C]([C])[O])[C][C]C([C])=O;199.1328:[C]([C][C][C][C][C]([C][C]=O)[O])[C][C][C]=O;231.1593:[C]([C][C][C][C][C]([C]C(=O)O[C])[O])[C][C][C]=O 244.167459248 CNP0281589 C13H24O4 41.0387:[C3H6-H]+;55.054:[C4H8-H]+;67.0539:[C5H9-2H]+;69.0695:[C5H10-H]+;81.0696:[C6H11-2H]+;83.0486:[C5H8O-H]+;83.0845:[C6H12-H]+;87.0458:[C4H5O2+H]+H+;95.0854:[C7H13-2H]+;97.0648:[C6H10O-H]+;109.1012:[C8H15-2H]+;111.0808:[C7H12O-H]+;111.1166:[C8H15]+;115.0393:[C5H8O3-H]+;115.0759:[C6H9O2+H]+H+;125.1331:[C9H17]+;151.1105:[C10H16O-H]+;153.0898:[C9H15O2-2H]+;153.1279:[C10H16O]+H+;154.1299:[C10H16O+H]+H+;171.1367:[C10H19O2]+;181.1221:[C11H19O2-2H]+;185.1548:[C11H21O2]+;199.1328:[C11H17O3+H]+H+;231.1593:[C12H21O4+H]+H+ UHFFFAOYSA HIVPYRXMOMQRRU 407.33120480412913 41.0387_46.6;55.054_51.6;67.0539_56.6;69.0695_83.3;81.0696_191.5;83.0486_39.1;83.0845_64.1;87.0458_35.8;95.0854_158.2;97.0648_291.4;109.1012_108.2;111.0808_91.6;111.1166_116.6;115.0393_34.1;115.0759_44.1;125.1331_56.6;151.1105_40.8;153.0898_60.8;153.1279_740.9;154.1299_116.6;171.1367_33.3;181.1221_108.2;185.1548_73.3;199.1328_80.8;231.1593_233.1 25 51 953 953_CNP0281589 0.9563243908832437 0.7620632188351723 InChI=1S/C13H24O4/c1-9(2)5-3-4-6-12(15)11-7-10(8-14)17-13(11)16/h9-12,14-15H,3-8H2,1-2H3 796.0;796.0;796.0;1244.0;796.0;896.0;1244.0;808.0;1244.0;708.0;348.0;1056.0;1056.0;1256.0;696.0;1168.0;1256.0;1068.0;1168.0;708.0;1168.0;708.0;796.0;448.0;796.0 2 41.0387:[C]([C])[C];55.054:[C]([C])[C][C];69.0695:[C][C][C][C][C];83.0486:[C]([C])[C]([C][C])[O];83.0845:[C]([C][C][C][C])[C];87.0458:[C]1[C][C]C(=O)O1;97.0648:[C]([C])[C][C]([C][C])[O];109.1012:[C]([C][C][C]([C])[C])[C][C];111.0808:[C]([C][C])[C][C]([C][C])[O];111.1166:[C]([C][C][C]([C])[C])[C][C];115.0393:[C]1([C][C]C(=O)O1)[C][O];115.0759:[C]([C][C][C]([C])[O])[C][O];125.1331:[C]([C][C][C]([C])[C])[C][C][C];136.1199:[C]([C][C][C]([C])[C])[C][C][C][C];141.0528:[C]([C])[C]([C]1[C][C]OC1=O)[O];151.1105:[C]([C][C][C]([C])[C])[C][C][C][C]=O;153.0898:[C]([C][C][C][C])[C][C]([C][C]=O)[O];153.1279:[C]([C][C][C]([C])[C])[C][C][C][C]=O;154.1299:[C]([C][C][C]([C])[C])[C][C][C][C]=O;171.1367:[C]([C][C][C]([C])[C])[C][C]([C][C]=O)[O];181.1221:[C]([C][C][C]([C])[C])[C][C][C]([C])C(=O)[O];185.1548:[C]([C][C][C]([C])[C])[C][C]([C]([C])[C]=O)[O];199.1328:[C]([C][C][C][C])[C][C]([C]1[C][C]OC1=O)[O];231.1593:[C]([C][C][C][C])[C][C]([C]1[C][C]([C][O])OC1=O)[O];232.1632:[C]([C][C][C]([C])[C])[C][C]([C]C(=O)O[C][C][O])[O] 244.167459248 CNP0247654 C13H24O4 41.0387:[C3H6-H]+;55.054:[C4H8-H]+;69.0695:[C5H10-H]+;83.0486:[C5H9O-2H]+;83.0845:[C6H12-H]+;87.0458:[C4H4O2+2H]+H+;97.0648:[C6H11O-2H]+;109.1012:[C8H14-H]+;111.0808:[C7H13O-2H]+;111.1166:[C8H14]+H+;115.0393:[C5H7O3]+;115.0759:[C6H11O2]+;125.1331:[C9H16]+H+;136.1199:[C10H18-2H]+;141.0528:[C7H9O3]+;151.1105:[C10H16O-H]+;153.0898:[C9H15O2-2H]+;153.1279:[C10H16O]+H+;154.1299:[C10H16O+H]+H+;171.1367:[C10H18O2]+H+;181.1221:[C11H18O2-H]+;185.1548:[C11H20O2]+H+;199.1328:[C11H17O3+H]+H+;231.1593:[C12H21O4+H]+H+;232.1632:[C12H22O4+H]+H+ UHFFFAOYSA VPZJYBYUQWBRKZ 401.77243075448143 41.0387_46.6;55.054_51.6;69.0695_83.3;83.0486_39.1;83.0845_64.1;87.0458_35.8;97.0648_291.4;109.1012_108.2;111.0808_91.6;111.1166_116.6;115.0393_34.1;115.0759_44.1;125.1331_56.6;136.1199_124.9;141.0528_37.5;151.1105_40.8;153.0898_60.8;153.1279_740.9;154.1299_116.6;171.1367_33.3;181.1221_108.2;185.1548_73.3;199.1328_80.8;231.1593_233.1;232.1632_37.5 25 51 953 953_CNP0247654 0.5200436791055958 0.7453412676130655 InChI=1S/C13H24O4/c1-8(14)10(16)5-11-12(2,3)6-9(15)7-13(11,4)17/h5,8-10,14-17H,6-7H2,1-4H3 796.0;796.0;708.0;796.0;1044.0;808.0;1056.0;908.0;1244.0;1044.0;1044.0;1056.0;448.0;712.0;708.0;1256.0;348.0;1044.0;448.0;796.0;1044.0;1144.0;1244.0 2 41.0387:[C]([C])[C];55.054:[C]([C])([C])[C];67.0539:[C](=[C])[C]([C])[C];69.0695:[C][C][C]([C])[C];79.0541:[C](=[C])C([C])([C])[C];81.0696:[C](=[C])C([C])([C])[C];83.0486:[C](=[C])C([C])([C])[O];83.0845:[C]([C][C]([C])[C])[C];87.0458:[C]([C])([C]([C])[O])[O];97.0648:[C]([C]=[C][C]([C])[C])[O];111.0808:C(=[C])([C]([C])[C])[C]([C])[O];115.0759:[C]([C]C([C])([C]=[C])[O])[O];141.0528:[C]([C]=[C]C([C])([C])[O])([C][O])[O];151.1105:[C]1[C]C([C])([C])C(=[C])C([C])([C]1)[O];153.0898:[C]1([C][C]([C])C(=[C])C([C])([C]1)[O])[O];153.1279:[C]1[C]C([C])([C])C(=[C])C([C])([C]1)[O];154.1299:[C]1[C]C([C])([C])C(=[C])C([C])([C]1)[O];171.1367:[C]1([C]C([C])([C])C(=[C])C([C])([C]1)[O])[O];181.1221:[C]1[C]C([C])([C])C(=[C][C][O])C([C])([C]1)[O];185.1548:[C]([C])[C]([C]=C(C([C])([C])[C])[C]([C])[O])[O];199.1328:[C]1([C]C([C])([C])C(=[C][C][O])C([C])([C]1)[O])[O];231.1593:[C]1([C]C([C])([C])C(=[C][C]([C][O])[O])C([C])([C]1)[O])[O];232.1632:[C]([C])([C]([C]=C([C]([C])[C])C([C])([C][C][O])[O])[O])[O] 244.167459248 CNP0103276 C13H24O4 41.0387:[C3H6-H]+;55.054:[C4H8-H]+;67.0539:[C5H7]+;69.0695:[C5H8]+H+;79.0541:[C6H9-2H]+;81.0696:[C6H9]+;83.0486:[C5H7O]+;83.0845:[C6H10]+H+;87.0458:[C4H8O2-H]+;97.0648:[C6H9O]+;111.0808:[C7H11O]+;115.0759:[C6H9O2+H]+H+;141.0528:[C7H11O3-2H]+;151.1105:[C10H15O]+;153.0898:[C9H14O2-H]+;153.1279:[C10H15O+H]+H+;154.1299:[C10H15O+2H]+H+;171.1367:[C10H17O2+H]+H+;181.1221:[C11H16O2]+H+;185.1548:[C11H18O2+2H]+H+;199.1328:[C11H19O3]+;231.1593:[C12H21O4+H]+H+;232.1632:[C12H22O4+H]+H+ UHFFFAOYSA GCQCPDARGFUABN 392.9563393549609 41.0387_46.6;55.054_51.6;67.0539_56.6;69.0695_83.3;79.0541_108.2;81.0696_191.5;83.0486_39.1;83.0845_64.1;87.0458_35.8;97.0648_291.4;111.0808_91.6;115.0759_44.1;141.0528_37.5;151.1105_40.8;153.0898_60.8;153.1279_740.9;154.1299_116.6;171.1367_33.3;181.1221_108.2;185.1548_73.3;199.1328_80.8;231.1593_233.1;232.1632_37.5 23 51 953 953_CNP0103276 0.3327332933575399 0.7294020938995078 InChI=1S/C13H24O4/c1-2-3-4-5-6-7-11(15)12-10(8-14)9-17-13(12)16/h10-12,14-15H,2-9H2,1H3 796.0;796.0;1068.0;1256.0;796.0;1168.0;1144.0;1244.0;796.0;708.0;896.0;1156.0;796.0;796.0;1244.0;448.0;808.0;808.0;1244.0;708.0;348.0;1044.0;1056.0;696.0 2 41.0387:[C]([C])[C];55.054:[C]([C])[C][C];69.0695:[C]([C])[C][C][C];83.0486:[C]([C])[C][C]([C])[O];83.0845:[C]([C])[C][C][C][C];87.0458:[C]1[C]OC([C]1)=O;97.0648:[C]([C])[C][C][C]([C])[O];109.1012:[C]([C])[C][C][C][C][C][C];111.0808:[C]([C])[C][C][C][C]([C])[O];111.1166:[C]([C])[C][C][C][C][C][C];115.0393:[C]1([C][O])[C]OC([C]1)=O;115.0759:[C]([C])[C]([C][C][C][O])[O];125.1331:[C]([C])[C][C][C][C][C][C][C];141.0528:[C]([C])[C]([C]1[C][C]OC1=O)[O];151.1105:[C]([C])[C][C][C][C][C][C][C][C]=O;153.0898:[C]([C])[C][C][C][C][C]([C][C]=O)[O];153.1279:[C]([C])[C][C][C][C][C][C][C][C]=O;154.1299:[C]([C])[C][C][C][C][C][C]([C][C])[O];171.1367:[C]([C])[C][C][C][C][C][C]([C][C]=O)[O];181.1221:[C]([C])[C][C][C][C][C][C][C]C(=O)O[C];185.1548:[C]([C])[C][C][C][C][C][C]([C][C][C][O])[O];199.1328:[C]([C])[C][C][C][C][C][C]([C]C(=O)O[C])[O];231.1593:[C]([C])[C][C][C][C][C]([C]1[C]([C][O])[C]OC1=O)[O];232.1632:[C]([C])[C][C][C][C][C][C]([C]([C][C][O])C(=O)[O])[O] 244.167459248 CNP0169634 C13H24O4 41.0387:[C3H6-H]+;55.054:[C4H8-H]+;69.0695:[C5H10-H]+;83.0486:[C5H9O-2H]+;83.0845:[C6H12-H]+;87.0458:[C4H4O2+2H]+H+;97.0648:[C6H11O-2H]+;109.1012:[C8H14-H]+;111.0808:[C7H13O-2H]+;111.1166:[C8H14]+H+;115.0393:[C5H7O3]+;115.0759:[C6H11O2]+;125.1331:[C9H16]+H+;141.0528:[C7H9O3]+;151.1105:[C10H15O]+;153.0898:[C9H15O2-2H]+;153.1279:[C10H15O+H]+H+;154.1299:[C10H19O-H]+;171.1367:[C10H18O2]+H+;181.1221:[C11H18O2-H]+;185.1548:[C11H22O2-H]+;199.1328:[C11H20O3-H]+;231.1593:[C12H21O4+H]+H+;232.1632:[C12H22O4+H]+H+ UHFFFAOYSA MIVWVMMAZAALNA 384.5529413049901 41.0387_46.6;55.054_51.6;69.0695_83.3;83.0486_39.1;83.0845_64.1;87.0458_35.8;97.0648_291.4;109.1012_108.2;111.0808_91.6;111.1166_116.6;115.0393_34.1;115.0759_44.1;125.1331_56.6;141.0528_37.5;151.1105_40.8;153.0898_60.8;153.1279_740.9;154.1299_116.6;171.1367_33.3;181.1221_108.2;185.1548_73.3;199.1328_80.8;231.1593_233.1;232.1632_37.5 24 51 953 953_CNP0169634 0.5890913960355475 0.7289435964442211 InChI=1S/C13H24O4/c1-8(14)5-6-9-12(2,3)10(15)7-11(16)13(9,4)17/h5-6,8-11,14-17H,7H2,1-4H3 796.0;808.0;1056.0;1056.0;1244.0;1044.0;796.0;1144.0;796.0;1056.0;1256.0;1056.0;1156.0;1044.0;796.0;1244.0;1056.0;908.0;1056.0;1156.0;696.0;708.0;348.0;448.0;796.0 2 41.0387:[C]([C])[C];55.054:[C]=[C][C][C];67.0539:[C](=[C][C][C])[C];69.0695:[C]([C])[C]([C])[C];79.0541:[C](=[C])[C][C]([C])[C];81.0696:[C](=[C])[C][C]([C])[C];83.0486:[C](=[C][C]([C])[O])[C];83.0845:[C](=[C])[C][C]([C])[C];87.0458:[C]([C])([C]([C])[O])[O];97.0648:[C]([C][C][O])[C]([C])[C];105.07:[C](=[C][C][C])[C][C]([C])[C];107.0854:[C](=[C][C][C])[C][C]([C])[C];109.1012:[C](=[C][C][C])[C][C]([C])[C];111.0808:[C](=[C][C][O])[C][C]([C])[C];115.0759:[C]([C][C][O])([C]([C])[C])[O];141.0528:[C](=[C][C][O])[C]C([C])([C][O])[O];151.1105:[C](=[C][C][C])[C]([C]([C])[C])[C]([C])[O];153.0898:[C]1[C][C](C([C])([C]C1([C])[C])[O])[O];153.1279:[C](=[C][C][C])[C]C([C])([C])[C]([C])[O];154.1299:[C](=[C][C][C])[C]C([C])([C])[C]([C])[O];171.1367:[C](=[C][C]([C])[O])[C]C([C])([C])[C]([C])[O];181.1221:[C](=[C])[C]1C([C])([C])[C][C][C](C1([C])[O])[O];199.1328:[C](=[C])[C]1C([C])([C])[C]([C][C](C1([C])[O])[O])[O];231.1593:[C](=[C][C][O])[C]1C([C])([C])[C]([C][C](C1([C])[O])[O])[O];232.1632:[C](=[C][C]([C])[O])[C](C([C])([C])[C][O])C([C])([C][O])[O] 244.167459248 CNP0249497 C13H24O4 41.0387:[C3H6-H]+;55.054:[C4H5+H]+H+;67.0539:[C5H6]+H+;69.0695:[C5H8]+H+;79.0541:[C6H9-2H]+;81.0696:[C6H9]+;83.0486:[C5H8O-H]+;83.0845:[C6H9+H]+H+;87.0458:[C4H8O2-H]+;97.0648:[C6H9O]+;105.07:[C8H11-2H]+;107.0854:[C8H11]+;109.1012:[C8H11+H]+H+;111.0808:[C7H11O]+;115.0759:[C6H12O2-H]+;141.0528:[C7H11O3-2H]+;151.1105:[C10H14O]+H+;153.0898:[C9H15O2-2H]+;153.1279:[C10H16O]+H+;154.1299:[C10H16O+H]+H+;171.1367:[C10H18O2]+H+;181.1221:[C11H16O2]+H+;199.1328:[C11H19O3]+;231.1593:[C12H21O4+H]+H+;232.1632:[C12H22O4+H]+H+ UHFFFAOYSA SLETUNZSOAVNDN 384.3112138044988 41.0387_46.6;55.054_51.6;67.0539_56.6;69.0695_83.3;79.0541_108.2;81.0696_191.5;83.0486_39.1;83.0845_64.1;87.0458_35.8;97.0648_291.4;105.07_35.8;107.0854_141.5;109.1012_108.2;111.0808_91.6;115.0759_44.1;141.0528_37.5;151.1105_40.8;153.0898_60.8;153.1279_740.9;154.1299_116.6;171.1367_33.3;181.1221_108.2;199.1328_80.8;231.1593_233.1;232.1632_37.5 25 51 953 953_CNP0249497 0.3367768484395578 0.7285233390969978 InChI=1S/C13H24O4/c1-3-6-11(14)7-4-8-12(15)9-5-10-13(16)17-2/h4,8,11-12,14-15H,3,5-7,9-10H2,1-2H3 696.0;908.0;708.0;908.0;708.0;708.0;708.0;708.0;1072.0;796.0;972.0;348.0;348.0;908.0;348.0;708.0;796.0;808.0;448.0;796.0;808.0;696.0;808.0 2 41.0387:[C][C]=[C];55.054:[C]([C])[C][C];67.0539:[C]([C])[C][C][C];69.0695:[C]([C])[C][C][C];81.0696:[C]([C])[C][C][C][C];83.0486:[C]([C]=[C])[C]([C])[O];83.0845:[C]([C])[C][C][C][C];87.0458:[C]([C])C(=O)O[C];93.07:[C]([C])[C][C][C][C]=[C];95.0854:[C]([C])[C][C][C][C]=[C];97.0648:[C]([C])[C]([C][C]=[C])[O];111.0808:[C][C]=[C][C]([C][C][C])[O];115.0393:[C]([C][C]C(=O)[O])[C][O];115.0759:[C]([C]=[C][C][O])[C]([C])[O];141.0528:[C](=[C])[C]([C][C][C]C(=O)[O])[O];151.1105:[C]([C])[C][C][C][C]=[C][C]([C][C])[O];153.0898:[C][C]=[C][C][C][C][C]C(=O)O[C];153.1279:[C]([C])[C][C][C][C]=[C][C]([C][C])[O];154.1299:[C]([C])[C][C][C][C]=[C][C]([C][C])[O];171.1367:[C]([C])[C][C]([C][C]=[C][C]([C][C])[O])[O];185.1548:[C]([C])[C][C]([C][C]=[C][C]([C][C][C])[O])[O];199.1328:[C]([C])[C]([C][C]=[C][C]([C][C][C][C]=O)[O])[O];231.1593:[C]([C])[C]([C][C]=[C][C]([C][C][C]C(=O)O[C])[O])[O] 244.167459248 CNP0102423 C13H24O4 41.0387:[C3H4]+H+;55.054:[C4H6]+H+;67.0539:[C5H9-2H]+;69.0695:[C5H9]+;81.0696:[C6H10-H]+;83.0486:[C5H8O-H]+;83.0845:[C6H10]+H+;87.0458:[C4H7O2]+;93.07:[C7H11-2H]+;95.0854:[C7H11]+;97.0648:[C6H10O-H]+;111.0808:[C7H12O-H]+;115.0393:[C5H8O3-H]+;115.0759:[C6H10O2]+H+;141.0528:[C7H10O3-H]+;151.1105:[C10H17O-2H]+;153.0898:[C9H12O2]+H+;153.1279:[C10H17O]+;154.1299:[C10H17O]+H+;171.1367:[C10H19O2]+;185.1548:[C11H21O2]+;199.1328:[C11H17O3+H]+H+;231.1593:[C12H21O4+H]+H+ UHFFFAOYSA SLUGLMGEKXEJJI 384.08964712635054 41.0387_46.6;55.054_51.6;67.0539_56.6;69.0695_83.3;81.0696_191.5;83.0486_39.1;83.0845_64.1;87.0458_35.8;93.07_224.8;95.0854_158.2;97.0648_291.4;111.0808_91.6;115.0393_34.1;115.0759_44.1;141.0528_37.5;151.1105_40.8;153.0898_60.8;153.1279_740.9;154.1299_116.6;171.1367_33.3;185.1548_73.3;199.1328_80.8;231.1593_233.1 23 51 953 953_CNP0102423 0.4425353250906422 0.7256608523827186 InChI=1S/C13H24O4/c1-11(14)7-4-3-5-8-12(15)9-6-10-13(16)17-2/h6,10-12,14-15H,3-5,7-9H2,1-2H3 696.0;708.0;708.0;908.0;708.0;1072.0;972.0;908.0;796.0;708.0;696.0;448.0;708.0;348.0;908.0;348.0;796.0;448.0;796.0;708.0;1191.0;808.0 2 41.0387:[C][C]=[C];55.054:[C]([C])[C][C];67.0539:[C]([C])[C][C][C];69.0695:[C]([C])[C][C][C];81.0696:[C]([C][C])[C][C][C];83.0486:[C]([C]=[C])[C]([C])[O];83.0845:[C]([C][C])[C][C][C];87.0458:[C](=[C])C(=O)O[C];95.0854:[C]([C][C][C])[C][C][C];97.0648:[C]([C])[C]([C][C]=[C])[O];111.0808:[C]([C])[C][C]([C][C]=[C])[O];115.0393:[C]([C]=[C]C(=O)[O])[C][O];115.0759:[C]([C]=[C][C]O[C])[C][O];141.0528:[C]([C])[C]([C][C]=[C]C(=O)[O])[O];153.0898:[C]([C])[C][C][C][C]=[C]C(=O)O[C];153.1279:[C]([C][C][C][C]([C][C])[O])[C][C][C];154.1299:[C]([C][C][C][C]([C][C])[O])[C][C][C];171.1367:[C]([C][C][C][C]([C][C]=[C])[O])[C][C][O];181.1221:[C]([C][C][C][C][C][C]=[C]C(=O)O[C])[C];185.1548:[C]([C][C][C][C]([C][C]=[C])[O])[C][C]([C])[O];199.1328:[C]([C][C][C][C]([C][C]=[C]C(=O)O[C])[O])[C];231.1593:[C]([C][C][C][C]([C][C]=[C]C(=O)O[C])[O])[C][C][O] 244.167459248 CNP0436213 C13H24O4 41.0387:[C3H4]+H+;55.054:[C4H7]+;67.0539:[C5H9-2H]+;69.0695:[C5H9]+;81.0696:[C6H11-2H]+;83.0486:[C5H8O-H]+;83.0845:[C6H11]+;87.0458:[C4H5O2+H]+H+;95.0854:[C7H13-2H]+;97.0648:[C6H10O-H]+;111.0808:[C7H12O-H]+;115.0393:[C5H6O3]+H+;115.0759:[C6H9O2+H]+H+;141.0528:[C7H10O3-H]+;153.0898:[C9H13O2]+;153.1279:[C10H18O-H]+;154.1299:[C10H18O]+;171.1367:[C10H18O2]+H+;181.1221:[C11H16O2]+H+;185.1548:[C11H21O2]+;199.1328:[C11H19O3]+;231.1593:[C12H21O4+H]+H+ UHFFFAOYSA YMVOPCVZPBIGSM 382.580496419725 41.0387_46.6;55.054_51.6;67.0539_56.6;69.0695_83.3;81.0696_191.5;83.0486_39.1;83.0845_64.1;87.0458_35.8;95.0854_158.2;97.0648_291.4;111.0808_91.6;115.0393_34.1;115.0759_44.1;141.0528_37.5;153.0898_60.8;153.1279_740.9;154.1299_116.6;171.1367_33.3;181.1221_108.2;185.1548_73.3;199.1328_80.8;231.1593_233.1 22 51 953 953_CNP0436213 0.3615582131506515 0.7166893932798608 InChI=1S/C13H24O4/c1-9(2)6-4-5-7-10(14)12-11(16-3)8-17-13(12)15/h9-12,14H,4-8H2,1-3H3 796.0;796.0;1068.0;1256.0;796.0;1156.0;1056.0;1244.0;796.0;708.0;1044.0;1068.0;796.0;796.0;1244.0;448.0;808.0;808.0;708.0;348.0;1044.0;1056.0;708.0 2 41.0387:[C]([C])[C];55.054:[C]([C])[C][C];69.0695:[C][C][C][C][C];83.0486:[C]([C])[C][C]([C])[O];83.0845:[C]([C][C][C][C])[C];87.0458:[C]([C][O])[C]O[C];97.0648:[C]([C][C])[C][C]([C])[O];109.1012:[C]([C][C][C]([C])[C])[C][C];111.1166:[C]([C][C][C]([C])[C])[C][C];115.0393:[C]1([C]OC([C]1)=O)O[C];115.0759:[C]([C])[C]([C][C]O[C])[O];125.1331:[C]([C][C][C]([C])[C])[C][C][C];141.0528:[C]([C])[C]([C]1[C][C]OC1=O)[O];151.1105:[C]([C][C][C]([C])[C])[C][C][C][C]=O;153.0898:[C]([C][C][C][C])[C][C]([C][C]=O)[O];153.1279:[C]([C][C][C]([C])[C])[C][C]([C][C])[O];154.1299:[C]([C][C][C]([C])[C])[C][C]([C][C])[O];171.1367:[C]([C][C][C]([C])[C])[C][C]([C][C]=O)[O];181.1221:[C]([C][C][C]([C])[C])[C][C]([C]([C])[C]=O)[O];185.1548:[C]([C][C][C]([C])[C])[C][C]([C][C]O[C])[O];199.1328:[C]([C][C][C]([C])[C])[C][C]([C]C(=O)O[C])[O];231.1593:[C]([C][C][C][C])[C][C]([C]1[C]([C]OC1=O)O[C])[O];232.1632:[C]([C][C][C]([C])[C])[C][C]([C]([C]O[C])C(=O)[O])[O] 244.167459248 CNP0339550 C13H24O4 41.0387:[C3H6-H]+;55.054:[C4H8-H]+;69.0695:[C5H10-H]+;83.0486:[C5H9O-2H]+;83.0845:[C6H12-H]+;87.0458:[C4H7O2]+;97.0648:[C6H11O-2H]+;109.1012:[C8H14-H]+;111.1166:[C8H14]+H+;115.0393:[C5H7O3]+;115.0759:[C6H11O2]+;125.1331:[C9H16]+H+;141.0528:[C7H9O3]+;151.1105:[C10H15O]+;153.0898:[C9H15O2-2H]+;153.1279:[C10H18O-H]+;154.1299:[C10H18O]+;171.1367:[C10H18O2]+H+;181.1221:[C11H17O2]+;185.1548:[C11H22O2-H]+;199.1328:[C11H20O3-H]+;231.1593:[C12H21O4+H]+H+;232.1632:[C12H22O4+H]+H+ UHFFFAOYSA KZBUUDBZBXMITR 377.8505936477751 41.0387_46.6;55.054_51.6;69.0695_83.3;83.0486_39.1;83.0845_64.1;87.0458_35.8;97.0648_291.4;109.1012_108.2;111.1166_116.6;115.0393_34.1;115.0759_44.1;125.1331_56.6;141.0528_37.5;151.1105_40.8;153.0898_60.8;153.1279_740.9;154.1299_116.6;171.1367_33.3;181.1221_108.2;185.1548_73.3;199.1328_80.8;231.1593_233.1;232.1632_37.5 23 51 953 953_CNP0339550 0.4659020655026648 0.7138569895284044 InChI=1S/C13H24O4/c1-9(2)5-3-4-6-11(15)12-10(7-14)8-17-13(12)16/h9-12,14-15H,3-8H2,1-2H3 796.0;796.0;1068.0;1256.0;796.0;1168.0;1144.0;1244.0;796.0;708.0;896.0;1156.0;796.0;796.0;1244.0;448.0;808.0;808.0;708.0;348.0;1044.0;1056.0;696.0 2 41.0387:[C]([C])[C];55.054:[C]([C])[C][C];69.0695:[C][C][C][C][C];83.0486:[C]([C])[C][C]([C])[O];83.0845:[C]([C][C][C][C])[C];87.0458:[C]1[C]OC([C]1)=O;97.0648:[C]([C][C])[C][C]([C])[O];109.1012:[C]([C][C][C]([C])[C])[C][C];111.1166:[C]([C][C][C]([C])[C])[C][C];115.0393:[C]1([C][O])[C]OC([C]1)=O;115.0759:[C]([C])[C]([C][C][C][O])[O];125.1331:[C]([C][C][C]([C])[C])[C][C][C];141.0528:[C]([C])[C]([C]1[C][C]OC1=O)[O];151.1105:[C]([C][C][C]([C])[C])[C][C][C][C]=O;153.0898:[C]([C][C][C][C])[C][C]([C][C]=O)[O];153.1279:[C]([C][C][C]([C])[C])[C][C][C][C]=O;154.1299:[C]([C][C][C]([C])[C])[C][C]([C][C])[O];171.1367:[C]([C][C][C]([C])[C])[C][C]([C][C]=O)[O];181.1221:[C]([C][C][C]([C])[C])[C][C][C]C(=O)O[C];185.1548:[C]([C][C][C]([C])[C])[C][C]([C][C][C][O])[O];199.1328:[C]([C][C][C]([C])[C])[C][C]([C]C(=O)O[C])[O];231.1593:[C]([C][C][C][C])[C][C]([C]1[C]([C][O])[C]OC1=O)[O];232.1632:[C]([C][C][C]([C])[C])[C][C]([C]([C][C][O])C(=O)[O])[O] 244.167459248 CNP0198454 C13H24O4 41.0387:[C3H6-H]+;55.054:[C4H8-H]+;69.0695:[C5H10-H]+;83.0486:[C5H9O-2H]+;83.0845:[C6H12-H]+;87.0458:[C4H4O2+2H]+H+;97.0648:[C6H11O-2H]+;109.1012:[C8H14-H]+;111.1166:[C8H14]+H+;115.0393:[C5H7O3]+;115.0759:[C6H11O2]+;125.1331:[C9H16]+H+;141.0528:[C7H9O3]+;151.1105:[C10H15O]+;153.0898:[C9H15O2-2H]+;153.1279:[C10H15O+H]+H+;154.1299:[C10H19O-H]+;171.1367:[C10H18O2]+H+;181.1221:[C11H18O2-H]+;185.1548:[C11H22O2-H]+;199.1328:[C11H20O3-H]+;231.1593:[C12H21O4+H]+H+;232.1632:[C12H22O4+H]+H+ UHFFFAOYSA XRKZVXDFKCVICZ 376.35730318056136 41.0387_46.6;55.054_51.6;69.0695_83.3;83.0486_39.1;83.0845_64.1;87.0458_35.8;97.0648_291.4;109.1012_108.2;111.1166_116.6;115.0393_34.1;115.0759_44.1;125.1331_56.6;141.0528_37.5;151.1105_40.8;153.0898_60.8;153.1279_740.9;154.1299_116.6;171.1367_33.3;181.1221_108.2;185.1548_73.3;199.1328_80.8;231.1593_233.1;232.1632_37.5 23 51 953 953_CNP0198454 0.5862693313724977 0.7121952267238397 InChI=1S/C13H24O4/c1-16-12(14)10-8-6-4-3-5-7-9-11-13(15)17-2/h3-11H2,1-2H3 796.0;796.0;908.0;796.0;708.0;708.0;708.0;796.0;348.0;348.0;720.0;348.0;708.0;720.0;460.0;708.0;796.0;348.0;796.0 2 41.0387:[C]([C])[C];55.054:[C]([C])[C][C];69.0695:[C]([C])[C][C][C];83.0486:[C]([C])[C][C][C]=O;83.0845:[C][C][C][C][C][C];87.0458:[C]([C])C(=O)O[C];97.0648:[C]([C])[C][C][C][C]=O;111.0808:[C][C][C][C][C][C][C]=O;111.1166:[C]([C][C][C][C][C])[C][C];115.0759:[C]([C])[C][C]C(=O)O[C];125.1331:[C]([C][C][C][C][C])[C][C][C];151.1105:[C]([C][C][C][C][C][C]=O)[C][C][C];153.1279:[C]([C][C][C][C][C][C]=O)[C][C][C];154.1299:[C]([C][C][C][C][C][C]=O)[C][C][C];171.1367:[C]([C][C][C][C][C]C(=O)O[C])[C][C];181.1221:[C]([C][C][C][C][C][C]=O)[C][C][C][C]=O;185.1548:[C]([C][C][C][C][C]C(=O)O[C])[C][C][C];199.1328:[C]([C][C][C][C][C]C(=O)[O])[C][C][C][C]=O;231.1593:[C]([C][C][C][C][C]C(=O)O[C])[C][C][C]C(=O)[O] 244.167459248 CNP0276425 C13H24O4 41.0387:[C3H6-H]+;55.054:[C4H8-H]+;69.0695:[C5H10-H]+;83.0486:[C5H7O]+;83.0845:[C6H12-H]+;87.0458:[C4H7O2]+;97.0648:[C6H9O]+;111.0808:[C7H11O]+;111.1166:[C8H16-H]+;115.0759:[C6H11O2]+;125.1331:[C9H18-H]+;151.1105:[C10H17O-2H]+;153.1279:[C10H17O]+;154.1299:[C10H17O]+H+;171.1367:[C10H19O2]+;181.1221:[C11H16O2]+H+;185.1548:[C11H21O2]+;199.1328:[C11H18O3]+H+;231.1593:[C12H21O4+H]+H+ UHFFFAOYSA LADJFIHHYMBJHB 375.4811941323543 41.0387_46.6;55.054_51.6;69.0695_83.3;83.0486_39.1;83.0845_64.1;87.0458_35.8;97.0648_291.4;111.0808_91.6;111.1166_116.6;115.0759_44.1;125.1331_56.6;151.1105_40.8;153.1279_740.9;154.1299_116.6;171.1367_33.3;181.1221_108.2;185.1548_73.3;199.1328_80.8;231.1593_233.1 19 51 953 953_CNP0276425 1.0 0.7082439900961114 InChI=1S/C13H24O4/c1-2-3-4-5-6-8-11(13(16)17)9-7-10-12(14)15/h11H,2-10H2,1H3,(H,14,15)(H,16,17) 696.0;796.0;908.0;896.0;796.0;708.0;708.0;796.0;348.0;348.0;896.0;348.0;808.0;448.0;896.0;696.0;696.0;696.0;708.0 2 41.0387:[C][C][C];55.054:[C]([C])[C][C];69.0695:[C]([C])[C][C][C];83.0845:[C]([C])[C][C][C][C];87.0458:[C][C][C]C(=O)[O];109.1012:[C]([C])[C][C][C][C][C][C];111.1166:[C]([C])[C][C][C][C][C][C];115.0759:[C]([C])[C][C][C]C(=O)[O];125.1331:[C]([C])[C][C][C][C][C][C][C];141.0528:[C]([C][C][C]=O)[C]([C])C(=O)[O];151.1105:[C]([C])[C][C][C][C][C][C]([C])[C]=O;153.0898:[C]([C])[C][C][C]([C][C][C])C(=O)[O];153.1279:[C]([C])[C][C][C][C][C][C]([C])[C]=O;154.1299:[C]([C])[C][C][C][C][C][C]([C])[C]=O;171.1367:[C]([C])[C][C][C][C][C][C]([C])C(=O)[O];181.1221:[C]([C])[C][C][C][C][C]([C][C][C])C(=O)[O];185.1548:[C]([C])[C][C][C][C][C][C]([C][C])C(=O)[O];199.1328:[C]([C])[C][C][C][C]([C][C][C][C]=O)C(=O)[O];231.1593:[C]([C])[C][C][C][C][C]([C][C][C]C(=O)[O])C(=O)[O] 244.167459248 CNP0004933 C13H24O4 41.0387:[C3H5]+;55.054:[C4H8-H]+;69.0695:[C5H10-H]+;83.0845:[C6H12-H]+;87.0458:[C4H7O2]+;109.1012:[C8H15-2H]+;111.1166:[C8H15]+;115.0759:[C6H10O2]+H+;125.1331:[C9H17]+;141.0528:[C7H9O3]+;151.1105:[C10H17O-2H]+;153.0898:[C9H15O2-2H]+;153.1279:[C10H17O]+;154.1299:[C10H17O]+H+;171.1367:[C10H19O2]+;181.1221:[C11H19O2-2H]+;185.1548:[C11H21O2]+;199.1328:[C11H17O3+H]+H+;231.1593:[C12H21O4+H]+H+ UHFFFAOYSA BXXCVHNCCFZMSE 373.3980363244823 41.0387_46.6;55.054_51.6;69.0695_83.3;83.0845_64.1;87.0458_35.8;109.1012_108.2;111.1166_116.6;115.0759_44.1;125.1331_56.6;141.0528_37.5;151.1105_40.8;153.0898_60.8;153.1279_740.9;154.1299_116.6;171.1367_33.3;181.1221_108.2;185.1548_73.3;199.1328_80.8;231.1593_233.1 19 51 953 953_CNP0004933 0.69316096800982 0.7054149111335504 InChI=1S/C13H24O4/c1-8(14)5-6-13(17)9(2)11(16)10(15)7-12(13,3)4/h5-6,8-11,14-17H,7H2,1-4H3 796.0;796.0;1156.0;908.0;1056.0;1056.0;1156.0;1156.0;1044.0;696.0;796.0;708.0;696.0;348.0;1044.0;448.0;796.0;1044.0;1244.0;796.0;1244.0 2 41.0387:[C]([C])[C];55.054:[C]([C])([C])[C];67.0539:[C][C][C]([C])[C];69.0695:[C][C][C]([C])[C];83.0486:[C](=[C])[C]([C][C])[O];87.0458:[C]([C])[C]([C][O])[O];97.0648:[C](=[C])[C]([C]([C])[C])[O];111.0808:[C](=[C])[C](C([C])([C])[C])[O];115.0393:[C]([C])([C]([C][O])[O])[C][O];115.0759:[C]([C][C]([C])[C])([C][O])[O];141.0528:[C](=[C][C][O])[C]([C]([C])[C][O])[O];151.1105:[C](=[C][C][C])C([C][C])([C]([C])[C])[O];153.0898:[C]1([C])[C]([C][C]C([C])([C])[C]1[O])[O];153.1279:[C](=[C][C][C])C([C][C])([C]([C])[C])[O];154.1299:[C](=[C][C][C])C([C][C])([C]([C])[C])[O];171.1367:[C](=[C][C]([C])[O])C([C][C])([C]([C])[C])[O];181.1221:[C](=[C])C1([C]([C])[C]([C][C]C1([C])[C])[O])[O];185.1548:[C](=[C][C]([C])[O])C([C][C])(C([C])([C])[C])[O];199.1328:[C](=[C])C1([C]([C])[C]([C]([C]C1([C])[C])[O])[O])[O];231.1593:[C](=[C][C][O])C1([C]([C])[C]([C]([C]C1([C])[C])[O])[O])[O];232.1632:[C](=[C][C]([C])[O])C([C]([C])[C]([C][O])[O])([C]([C])[C])[O] 244.167459248 CNP0261615 C13H24O4 41.0387:[C3H6-H]+;55.054:[C4H8-H]+;67.0539:[C5H7]+;69.0695:[C5H7+H]+H+;83.0486:[C5H7O]+;87.0458:[C4H8O2-H]+;97.0648:[C6H9O]+;111.0808:[C7H11O]+;115.0393:[C5H9O3-2H]+;115.0759:[C6H12O2-H]+;141.0528:[C7H11O3-2H]+;151.1105:[C10H16O-H]+;153.0898:[C9H15O2-2H]+;153.1279:[C10H16O]+H+;154.1299:[C10H16O+H]+H+;171.1367:[C10H18O2]+H+;181.1221:[C11H16O2]+H+;185.1548:[C11H20O2]+H+;199.1328:[C11H19O3]+;231.1593:[C12H21O4+H]+H+;232.1632:[C12H22O4+H]+H+ UHFFFAOYSA GOTQJVUEKCNRKB 371.9064987413906 41.0387_46.6;55.054_51.6;67.0539_56.6;69.0695_83.3;83.0486_39.1;87.0458_35.8;97.0648_291.4;111.0808_91.6;115.0393_34.1;115.0759_44.1;141.0528_37.5;151.1105_40.8;153.0898_60.8;153.1279_740.9;154.1299_116.6;171.1367_33.3;181.1221_108.2;185.1548_73.3;199.1328_80.8;231.1593_233.1;232.1632_37.5 21 51 953 953_CNP0261615 0.3322096564315734 0.6830429073505204 InChI=1S/C13H24O4/c1-9(2)11-5-4-10(3)8-12(11)17-13(15)16-7-6-14/h9-12,14H,4-8H2,1-3H3 796.0;796.0;1244.0;1256.0;796.0;460.0;1244.0;1256.0;796.0;908.0;1303.0;460.0;808.0;360.0;1256.0;448.0;1244.0;796.0;808.0;796.0;1056.0;1156.0;708.0;1144.0 2 41.0387:[C]([C])[C];55.054:[C]([C])([C])[C];67.0539:[C]([C])[C][C][C];69.0695:[C]([C])([C])[C][C];81.0696:[C]([C][C]([C])[C])[C];83.0486:[C]([C])([C])[C][C][O];83.0845:[C]([C])[C][C]([C])[C];95.0854:[C]1[C][C]([C])[C][C][C]1;97.0648:[C]([C])([C])[C]([C])[C][O];109.1012:[C]([C][C]([C])[C])[C][C][C];111.0808:[C]1[C][C]([C])[C][C]([C]1)[O];111.1166:[C]([C][C][C])[C][C]([C])[C];115.0393:[C]([C])[C][C]OC(=O)[O];115.0759:[C]([C])([C])[C][C]O[C]=O;125.1331:[C]1[C][C]([C])[C][C][C]1[C][C];141.0528:[C]([C])([C])[C][C]OC(=O)O[C];153.0898:[C]([C])[C]([C]([C])[C])[C]([C])O[C]=O;154.1299:[C]1[C][C]([C])[C][C]([C]1[C]([C])[C])[O];171.1367:[C]1[C][C]([C])[C][C]([C]1[C][C])O[C]=O;181.1221:[C]1[C][C]([C])[C][C]([C]1[C]([C])[C])O[C][O];185.1548:[C]1[C][C]([C])[C][C]([C]1[C]([C])[C])O[C]=O;199.1328:[C]1[C][C]([C])[C][C]([C]1[C]([C])[C])OC(=O)[O];231.1593:[C]1[C][C]([C])[C][C]([C]1[C][C])OC(=O)O[C][C][O];232.1632:[C]([C][O])OC(=O)O[C]([C][C][C])[C]([C])[C]([C])[C] 244.167459248 CNP0293651 C13H24O4 41.0387:[C3H6-H]+;55.054:[C4H8-H]+;67.0539:[C5H9-2H]+;69.0695:[C5H10-H]+;81.0696:[C6H11-2H]+;83.0486:[C5H9O-2H]+;83.0845:[C6H12-H]+;95.0854:[C7H12-H]+;97.0648:[C6H11O-2H]+;109.1012:[C8H15-2H]+;111.0808:[C7H12O-H]+;111.1166:[C8H16-H]+;115.0393:[C5H7O3]+;115.0759:[C6H9O2+H]+H+;125.1331:[C9H16]+H+;141.0528:[C7H10O3-H]+;153.0898:[C9H15O2-2H]+;154.1299:[C10H19O-H]+;171.1367:[C10H16O2+2H]+H+;181.1221:[C11H19O2-2H]+;185.1548:[C11H19O2+H]+H+;199.1328:[C11H19O3]+;231.1593:[C12H21O4+H]+H+;232.1632:[C12H22O4+H]+H+ UHFFFAOYSA JFKCVAZSEWPOIX 360.11160545878937 41.0387_46.6;55.054_51.6;67.0539_56.6;69.0695_83.3;81.0696_191.5;83.0486_39.1;83.0845_64.1;95.0854_158.2;97.0648_291.4;109.1012_108.2;111.0808_91.6;111.1166_116.6;115.0393_34.1;115.0759_44.1;125.1331_56.6;141.0528_37.5;153.0898_60.8;154.1299_116.6;171.1367_33.3;181.1221_108.2;185.1548_73.3;199.1328_80.8;231.1593_233.1;232.1632_37.5 24 51 953 953_CNP0293651 0.4074060988959976 0.6663660112549962 InChI=1S/C13H24O4/c1-17-13(16)11-9-7-5-3-2-4-6-8-10-12(14)15/h2-11H2,1H3,(H,14,15) 696.0;696.0;908.0;896.0;696.0;708.0;708.0;896.0;708.0;696.0;348.0;348.0;348.0;896.0;708.0;460.0;896.0;708.0;696.0;348.0;696.0 2 41.0387:[C]([C])[C];55.054:[C]([C])[C][C];67.0539:[C]([C])[C][C][C];69.0695:[C]([C])[C][C][C];81.0696:[C][C][C][C][C][C];83.0486:[C]([C])[C][C][C]=O;83.0845:[C][C][C][C][C][C];87.0458:[C]([C])[C]C(=O)[O];95.0854:[C]([C][C][C][C][C])[C];97.0648:[C]([C])[C][C][C][C]=O;109.1012:[C]([C][C][C][C][C])[C][C];111.0808:[C]([C])[C][C][C][C][C]=O;111.1166:[C]([C][C][C][C][C])[C][C];115.0759:[C]([C])[C][C][C]C(=O)[O];125.1331:[C]([C][C][C][C][C])[C][C][C];151.1105:[C]([C][C][C][C])[C][C][C][C][C]=O;153.1279:[C]([C][C][C][C])[C][C][C][C][C]=O;154.1299:[C]([C][C][C][C])[C][C][C][C][C]=O;171.1367:[C]([C][C][C])[C][C][C][C]C(=O)O[C];185.1548:[C]([C][C][C][C])[C][C][C][C]C(=O)O[C];231.1593:[C]([C][C][C][C][C]C(=O)[O])[C][C][C][C]C(=O)[O] 244.167459248 CNP0162114 C13H24O4 41.0387:[C3H5]+;55.054:[C4H7]+;67.0539:[C5H9-2H]+;69.0695:[C5H9]+;81.0696:[C6H11-2H]+;83.0486:[C5H7O]+;83.0845:[C6H11]+;87.0458:[C4H7O2]+;95.0854:[C7H13-2H]+;97.0648:[C6H9O]+;109.1012:[C8H15-2H]+;111.0808:[C7H11O]+;111.1166:[C8H15]+;115.0759:[C6H11O2]+;125.1331:[C9H17]+;151.1105:[C10H17O-2H]+;153.1279:[C10H17O]+;154.1299:[C10H17O]+H+;171.1367:[C10H19O2]+;185.1548:[C11H21O2]+;231.1593:[C12H21O4+H]+H+ UHFFFAOYSA REGGDLIBDASKGE 351.3192678729652 41.0387_46.6;55.054_51.6;67.0539_56.6;69.0695_83.3;81.0696_191.5;83.0486_39.1;83.0845_64.1;87.0458_35.8;95.0854_158.2;97.0648_291.4;109.1012_108.2;111.0808_91.6;111.1166_116.6;115.0759_44.1;125.1331_56.6;151.1105_40.8;153.1279_740.9;154.1299_116.6;171.1367_33.3;185.1548_73.3;231.1593_233.1 21 51 953 953_CNP0162114 0.9916801453099063 0.6651902018490058 InChI=1S/C13H24O4/c1-11(2)9(10(14)16-6)7-8-13(5,17-11)12(3,4)15/h9,15H,7-8H2,1-6H3 708.0;1056.0;708.0;1168.0;1056.0;1156.0;1056.0;1168.0;1068.0;1056.0;696.0;696.0;348.0;1168.0;1068.0;808.0;448.0;796.0;1068.0;1056.0;708.0;1256.0 2 41.0387:[C]([C])[C];55.054:[C]([C])([C])[C];67.0539:[C]([C])([C])[C][C];69.0695:[C]([C])[C]([C])[C];81.0696:[C]([C])([C])[C]([C])[C];83.0486:[C]([C][C]([C])[C])=O;83.0845:[C][C][C][C]([C])[C];87.0458:[C]([C])C(=O)O[C];95.0854:[C]([C])[C]([C])[C]([C])[C];97.0648:[C]([C])([C]=O)[C]([C])[C];111.0808:[C][C][C]([C]=O)[C]([C])[C];115.0393:C([C][C]([C])[O])(=O)O[C];115.0759:C([C][C]([C])[C])(=O)O[C];141.0528:[C][C][C](C(=O)O[C])[C]([C])[O];153.0898:[C]1[C][C]([C]=O)C([C])([C])O[C]1[C];153.1279:[C]([C])C([C])([C]([C])[C])O[C]([C])[C];154.1299:[C]([C])C([C])([C]([C])[C])O[C]([C])[C];171.1367:[C]1[C][C][C]([C])OC1([C])C([C])([C])[O];185.1548:[C]1[C][C]C([C])([C])OC1([C])C([C])([C])[O];199.1328:[C]1[C][C]([C]=O)[C]([C])OC1([C])C([C])([C])[O];231.1593:[C]1[C][C](C(=O)O[C])[C]([C])OC1([C])C([C])([C])[O];232.1632:C([C]C([C])([C])OC([C])([C])C([C])([C])[O])(=O)O[C] 244.167459248 CNP0191221 C13H24O4 41.0387:[C3H5]+;55.054:[C4H7]+;67.0539:[C5H8-H]+;69.0695:[C5H9]+;81.0696:[C6H10-H]+;83.0486:[C5H6O]+H+;83.0845:[C6H11]+;87.0458:[C4H6O2]+H+;95.0854:[C7H12-H]+;97.0648:[C6H8O]+H+;111.0808:[C7H10O]+H+;115.0393:[C5H7O3]+;115.0759:[C6H10O2]+H+;141.0528:[C7H11O3-2H]+;153.0898:[C9H13O2]+;153.1279:[C10H18O-H]+;154.1299:[C10H18O]+;171.1367:[C10H18O2]+H+;185.1548:[C11H21O2]+;199.1328:[C11H17O3+H]+H+;231.1593:[C12H21O4+H]+H+;232.1632:[C12H22O4+H]+H+ UHFFFAOYSA OHUHEQCNAGNRAL 350.6993615561758 41.0387_46.6;55.054_51.6;67.0539_56.6;69.0695_83.3;81.0696_191.5;83.0486_39.1;83.0845_64.1;87.0458_35.8;95.0854_158.2;97.0648_291.4;111.0808_91.6;115.0393_34.1;115.0759_44.1;141.0528_37.5;153.0898_60.8;153.1279_740.9;154.1299_116.6;171.1367_33.3;185.1548_73.3;199.1328_80.8;231.1593_233.1;232.1632_37.5 22 51 953 953_CNP0191221 0.48465517009485043 0.659695699698281 InChI=1S/C13H24O4/c1-8(15)4-5-10-9(2)11(16)6-12(17)13(10,3)7-14/h4-5,8-12,14-17H,6-7H2,1-3H3 972.0;808.0;1056.0;908.0;1044.0;1144.0;1256.0;796.0;696.0;796.0;708.0;1256.0;1056.0;1156.0;348.0;1044.0;448.0;796.0;796.0;1244.0;1044.0 2 41.0387:[C]([C])[C];55.054:[C]=[C][C][C];67.0539:[C](=[C])[C][C][C];69.0695:[C](=[C])[C][C][C];83.0486:[C](=[C][C]([C])[O])[C];87.0458:[C]([C])([C][O])[C][O];91.0542:[C](=[C][C][C])[C][C][C];93.07:[C](=[C][C][C])[C][C][C];95.0854:[C](=[C][C][C])[C][C][C];97.0648:[C](=[C][C][O])[C][C][C];111.0808:[C](=[C][C]([C])[O])[C][C][C];115.0393:[C]([C][C]([C][C][O])[O])[O];115.0759:[C]([C])(C([C])([C][O])[C])[O];151.1105:[C](=[C][C]([C])[O])[C]([C][C])[C]([C])[C];153.0898:[C]1([C])[C]C([C])([C])[C]([C][C]1[O])[O];153.1279:[C](=[C][C]([C])[O])[C]([C][C])[C]([C])[C];171.1367:[C](=[C][C]([C])[O])[C]([C][C])[C]([C])[C][O];181.1221:[C](=[C])[C]1[C]([C])[C]([C][C](C1([C])[C])[O])[O];199.1328:[C](=[C])[C]1[C]([C])[C]([C][C](C1([C])[C][O])[O])[O];231.1593:[C](=[C][C][O])[C]1[C]([C])[C]([C][C](C1([C])[C][O])[O])[O];232.1632:[C](=[C][C]([C])[O])[C]([C]([C])[C][O])C([C])([C][O])[C][O] 244.167459248 CNP0223028 C13H24O4 41.0387:[C3H4]+H+;55.054:[C4H5+H]+H+;67.0539:[C5H7]+;69.0695:[C5H7+H]+H+;83.0486:[C5H8O-H]+;87.0458:[C4H8O2-H]+;91.0542:[C7H9-2H]+;93.07:[C7H9]+;95.0854:[C7H9+H]+H+;97.0648:[C6H9O]+;111.0808:[C7H12O-H]+;115.0393:[C5H9O3-2H]+;115.0759:[C6H11O2]+;151.1105:[C10H14O]+H+;153.0898:[C9H15O2-2H]+;153.1279:[C10H14O+2H]+H+;171.1367:[C10H18O2]+H+;181.1221:[C11H16O2]+H+;199.1328:[C11H19O3]+;231.1593:[C12H21O4+H]+H+;232.1632:[C12H22O4+H]+H+ UHFFFAOYSA LSSSDBQTAUBGLM 347.8025684420078 41.0387_46.6;55.054_51.6;67.0539_56.6;69.0695_83.3;83.0486_39.1;87.0458_35.8;91.0542_199.8;93.07_224.8;95.0854_158.2;97.0648_291.4;111.0808_91.6;115.0393_34.1;115.0759_44.1;151.1105_40.8;153.0898_60.8;153.1279_740.9;171.1367_33.3;181.1221_108.2;199.1328_80.8;231.1593_233.1;232.1632_37.5 21 51 953 953_CNP0223028 0.32884784183670884 0.6531796173880553 InChI=1S/C13H24O4/c1-3-4-5-6-7-8-9-11(13(16)17)10(2)12(14)15/h10-11H,3-9H2,1-2H3,(H,14,15)(H,16,17) 796.0;796.0;908.0;896.0;796.0;708.0;708.0;796.0;348.0;696.0;896.0;796.0;808.0;448.0;808.0;696.0;696.0;708.0 2 41.0387:[C]([C])[C];55.054:[C]([C])[C][C];69.0695:[C]([C])[C][C][C];83.0845:[C]([C])[C][C][C][C];87.0458:[C]([C])[C]C(=O)[O];115.0393:[C]([C])([C]C(=O)[O])[C]=O;115.0759:[C]([C])[C][C][C]C(=O)[O];125.1331:[C]([C])[C][C][C][C][C][C][C];141.0528:[C]([C])[C]([C]([C])[C]=O)C(=O)[O];151.1105:[C]([C])[C][C][C][C][C][C][C][C]=O;153.0898:[C]([C])[C][C][C][C]([C][C])C(=O)[O];153.1279:[C]([C])[C][C][C][C][C][C][C][C]=O;154.1299:[C]([C])[C][C][C][C][C][C][C][C]=O;171.1367:[C]([C])[C][C][C][C][C][C][C]C(=O)[O];181.1221:[C]([C])[C][C][C][C][C][C]([C][C])C(=O)[O];185.1548:[C]([C])[C][C][C][C][C][C]([C][C])C(=O)[O];199.1328:[C]([C])[C][C][C][C][C]([C]([C])[C]=O)C(=O)[O];231.1593:[C]([C])[C][C][C][C][C][C]([C]([C])C(=O)[O])C(=O)[O] 244.167459248 CNP0179461 C13H24O4 41.0387:[C3H6-H]+;55.054:[C4H8-H]+;69.0695:[C5H10-H]+;83.0845:[C6H12-H]+;87.0458:[C4H6O2]+H+;115.0393:[C5H5O3+H]+H+;115.0759:[C6H10O2]+H+;125.1331:[C9H17]+;141.0528:[C7H9O3]+;151.1105:[C10H17O-2H]+;153.0898:[C9H15O2-2H]+;153.1279:[C10H17O]+;154.1299:[C10H17O]+H+;171.1367:[C10H19O2]+;181.1221:[C11H19O2-2H]+;185.1548:[C11H19O2+H]+H+;199.1328:[C11H17O3+H]+H+;231.1593:[C12H21O4+H]+H+ UHFFFAOYSA CFXMOECYUQUKMY 344.3671812404351 41.0387_46.6;55.054_51.6;69.0695_83.3;83.0845_64.1;87.0458_35.8;115.0393_34.1;115.0759_44.1;125.1331_56.6;141.0528_37.5;151.1105_40.8;153.0898_60.8;153.1279_740.9;154.1299_116.6;171.1367_33.3;181.1221_108.2;185.1548_73.3;199.1328_80.8;231.1593_233.1 18 51 953 953_CNP0179461 0.6667289476117675 0.6404803653859223 InChI=1S/C13H24O4/c1-5-7(2)12(15)11-10(6-14)8(3)9(4)17-13(11)16/h7-11,13-14,16H,5-6H2,1-4H3 796.0;808.0;1156.0;1068.0;1256.0;1056.0;1056.0;1156.0;1168.0;1044.0;1068.0;696.0;1044.0;1068.0;1156.0;796.0;796.0;448.0;1044.0;1044.0;808.0;1244.0 2 41.0387:[C]([C])[C];55.054:[C]([C])[C][C];67.0539:[C]([C])([C][C])[C];69.0695:[C]([C])([C][C])[C];81.0696:[C]([C])([C][C])[C][C];83.0486:[C]([C])([C])C([C])=O;83.0845:[C]([C])([C][C])[C][C];87.0458:[C]([C])([C])O[C][O];97.0648:[C]([C])[C]([C])C([C])=O;111.0808:[C]([C])[C]([C])C([C][C])=O;115.0393:[C]([C])O[C]([C][C]=O)[O];115.0759:[C]([C])([C]([C])[O])[C][C][O];141.0528:[C]([C])C([C][C]([O])O[C][C])=O;151.1105:[C]([C])[C]([C])C([C][C]([C])[C][C])=O;153.0898:[C]([C])[C]([C])C([C]([C][C])[C][O])=O;153.1279:[C]([C])[C]([C])C([C][C]([C])[C][C])=O;154.1299:[C]([C])[C]([C])C([C][C]([C])[C][C])=O;171.1367:[C]([C])[C]([C])C([C][C]([C][O])[C][C])=O;181.1221:[C]([C])[C]([C])C([C]([C]([C])[C][C])[C][O])=O;185.1548:[C]([C])([C])C([C][C]([C][O])[C]([C])[C][C])=O;199.1328:[C]([C])[C]([C])C([C][C]([O])O[C]([C])[C][C])=O;231.1593:[C]([C])([C])C([C]1[C]([C][O])[C]([C])[C]([C])O[C]1[O])=O 244.167459248 CNP0083932 C13H24O4 41.0387:[C3H6-H]+;55.054:[C4H8-H]+;67.0539:[C5H9-2H]+;69.0695:[C5H9]+;81.0696:[C6H10-H]+;83.0486:[C5H7O]+;83.0845:[C6H10]+H+;87.0458:[C4H7O2]+;97.0648:[C6H10O-H]+;111.0808:[C7H11O]+;115.0393:[C5H7O3]+;115.0759:[C6H12O2-H]+;141.0528:[C7H11O3-2H]+;151.1105:[C10H16O-H]+;153.0898:[C9H13O2]+;153.1279:[C10H16O]+H+;154.1299:[C10H16O+H]+H+;171.1367:[C10H18O2]+H+;181.1221:[C11H17O2]+;185.1548:[C11H19O2+H]+H+;199.1328:[C11H20O3-H]+;231.1593:[C12H21O4+H]+H+ UHFFFAOYSA NBASOICTCXAKEZ 337.6719239185301 41.0387_46.6;55.054_51.6;67.0539_56.6;69.0695_83.3;81.0696_191.5;83.0486_39.1;83.0845_64.1;87.0458_35.8;97.0648_291.4;111.0808_91.6;115.0393_34.1;115.0759_44.1;141.0528_37.5;151.1105_40.8;153.0898_60.8;153.1279_740.9;154.1299_116.6;171.1367_33.3;181.1221_108.2;185.1548_73.3;199.1328_80.8;231.1593_233.1 22 51 953 953_CNP0083932 0.4485805772686429 0.6173109751960841 InChI=1S/C13H24O4/c1-3-16-12(14)10-8-6-5-7-9-11-13(15)17-4-2/h3-11H2,1-2H3 796.0;796.0;820.0;796.0;1291.0;1191.0;808.0;796.0;348.0;348.0;1303.0;1203.0;360.0;808.0;448.0;808.0;348.0 2 41.0387:[C]([C])[C];55.054:[C]([C])[C][C];69.0695:[C][C][C][C][C];83.0486:[C]([C])[C][C][C]=O;83.0845:[C]([C][C][C][C])[C];87.0458:[C]([C])OC([C])=O;97.0648:[C][C][C][C][C][C]=O;111.0808:[C]([C][C][C][C][C]=O)[C];115.0759:[C]([C])OC([C][C][C])=O;153.0898:[C]([C][C][C][C][C]=O)[C][C][C]=O;153.1279:[C]([C])O[C][C][C][C][C][C][C][C];154.1299:[C]([C])O[C][C][C][C][C][C][C][C];171.1367:[C]([C])OC([C][C][C][C][C][C][C])=O;181.1221:[C]([C])OC([C][C][C][C][C][C][C][C])=O;185.1548:[C]([C])OC([C][C][C][C][C][C][C][C])=O;199.1328:[C]([C])OC([C][C][C][C][C][C][C][C]=O)=O;231.1593:[C]([C])OC([C][C][C][C][C][C][C]C(=O)O[C])=O 244.167459248 CNP0174241 C13H24O4 41.0387:[C3H6-H]+;55.054:[C4H8-H]+;69.0695:[C5H10-H]+;83.0486:[C5H8O-H]+;83.0845:[C6H12-H]+;87.0458:[C4H7O2]+;97.0648:[C6H10O-H]+;111.0808:[C7H12O-H]+;115.0759:[C6H11O2]+;153.0898:[C9H14O2-H]+;153.1279:[C10H19O-2H]+;154.1299:[C10H19O-H]+;171.1367:[C10H19O2]+;181.1221:[C11H19O2-2H]+;185.1548:[C11H19O2+H]+H+;199.1328:[C11H19O3]+;231.1593:[C12H21O4+H]+H+ UHFFFAOYSA CQMYCPZZIPXILQ 325.4566352317213 41.0387_46.6;55.054_51.6;69.0695_83.3;83.0486_39.1;83.0845_64.1;87.0458_35.8;97.0648_291.4;111.0808_91.6;115.0759_44.1;153.0898_60.8;153.1279_740.9;154.1299_116.6;171.1367_33.3;181.1221_108.2;185.1548_73.3;199.1328_80.8;231.1593_233.1 17 51 953 953_CNP0174241 0.888381200442721 0.553936555499159 InChI=1S/C13H24O4/c1-9(14)5-6-13(17)11(2,3)7-10(15)8-12(13,4)16/h5-6,9-10,14-17H,7-8H2,1-4H3 796.0;796.0;908.0;1156.0;1056.0;1156.0;1056.0;1056.0;1144.0;796.0;708.0;1256.0;348.0;1044.0;448.0;796.0;1044.0;1244.0;1044.0;1244.0 2 41.0387:[C]([C])[C];55.054:[C]([C])([C])[C];67.0539:[C][C][C]([C])[C];69.0695:[C][C][C]([C])[C];81.0696:[C]([C][C]([C])[C])[C];83.0486:[C](=[C][C][C])[C][O];83.0845:[C]([C][C]([C])[C])[C];87.0458:[C]([C][C]([C])[O])[O];97.0648:[C](=[C])[C]([C]([C])[C])[O];111.0808:[C](=[C])[C](C([C])([C])[C])[O];115.0393:[C]([C]C([C])([C][O])[O])[O];115.0759:[C]([C]C([C])([C])[C][O])[O];141.0528:[C](=[C][C][O])[C](C([C])([C])[O])[O];153.0898:[C]1[C]C([C])([C])[C](C([C])([C]1)[O])[O];171.1367:[C](=[C])C(C([C])([C])[C])(C([C])([C])[O])[O];181.1221:[C](=[C])C1(C([C])([C])[C][C][C]C1([C])[O])[O];185.1548:[C](=[C][C][C])C(C([C])([C])[C])([C]([C])[O])[O];199.1328:[C](=[C])C1(C([C])([C])[C][C]([C]C1([C])[O])[O])[O];231.1593:[C](=[C][C][O])C1(C([C])([C])[C][C]([C]C1([C])[O])[O])[O];232.1632:[C](=[C][C]([C])[O])C([C]([C])[C])(C([C])([C][C][O])[O])[O] 244.167459248 CNP0382213 C13H24O4 41.0387:[C3H6-H]+;55.054:[C4H8-H]+;67.0539:[C5H8-H]+;69.0695:[C5H8]+H+;81.0696:[C6H10-H]+;83.0486:[C5H6O]+H+;83.0845:[C6H10]+H+;87.0458:[C4H8O2-H]+;97.0648:[C6H9O]+;111.0808:[C7H11O]+;115.0393:[C5H9O3-2H]+;115.0759:[C6H11O2]+;141.0528:[C7H11O3-2H]+;153.0898:[C9H15O2-2H]+;171.1367:[C10H17O2+H]+H+;181.1221:[C11H16O2]+H+;185.1548:[C11H18O2+2H]+H+;199.1328:[C11H19O3]+;231.1593:[C12H21O4+H]+H+;232.1632:[C12H22O4+H]+H+ UHFFFAOYSA CTCKPFXFWVNGLG 292.0445848663887 41.0387_46.6;55.054_51.6;67.0539_56.6;69.0695_83.3;81.0696_191.5;83.0486_39.1;83.0845_64.1;87.0458_35.8;97.0648_291.4;111.0808_91.6;115.0393_34.1;115.0759_44.1;141.0528_37.5;153.0898_60.8;171.1367_33.3;181.1221_108.2;185.1548_73.3;199.1328_80.8;231.1593_233.1;232.1632_37.5 20 51 953 953_CNP0382213 0.30589903345856323 0.5224038703526799 InChI=1S/C13H24O4/c1-4-5-6-8-13(17-12(3)15)9-7-10-16-11(2)14/h13H,4-10H2,1-3H3 796.0;796.0;1291.0;1191.0;1291.0;808.0;348.0;348.0;360.0;1091.0;448.0;808.0;696.0;820.0 2 41.0387:[C]([C])[C];55.054:[C]([C])[C][C];83.0486:[C][C][C]O[C][C];83.0845:[C]([C])[C][C][C][C];87.0458:[C]([C])OC([C])=O;111.1166:[C]([C])[C][C][C][C][C][C];115.0759:[C]([C])[C][C]OC([C])=O;125.1331:[C]([C])[C][C][C][C][C][C][C];153.1279:[C]([C])[C][C][C][C]([C][C])O[C][C];154.1299:[C]([C])[C][C][C][C]([C][C])O[C][C];171.1367:[C]([C])[C][C][C][C]([C][C])OC([C])=O;185.1548:[C]([C])[C][C][C][C]([C][C][C])OC([C])=O;199.1328:[C]([C])[C][C]([C][C][C]O[C][C])OC([C])=O;231.1593:[C]([C])[C][C][C]([C][C][C]OC([C])=O)OC([C])=O 244.167459248 CNP0388536 C13H24O4 41.0387:[C3H6-H]+;55.054:[C4H8-H]+;83.0486:[C5H9O-2H]+;83.0845:[C6H12-H]+;87.0458:[C4H7O2]+;111.1166:[C8H16-H]+;115.0759:[C6H10O2]+H+;125.1331:[C9H18-H]+;153.1279:[C10H19O-2H]+;154.1299:[C10H19O-H]+;171.1367:[C10H19O2]+;185.1548:[C11H21O2]+;199.1328:[C11H19O3]+;231.1593:[C12H21O4+H]+H+ UHFFFAOYSA ZCDPXYMKJQTCSP 275.420027682168 41.0387_46.6;55.054_51.6;83.0486_39.1;83.0845_64.1;87.0458_35.8;111.1166_116.6;115.0759_44.1;125.1331_56.6;153.1279_740.9;154.1299_116.6;171.1367_33.3;185.1548_73.3;199.1328_80.8;231.1593_233.1 14 51 953 953_CNP0388536 0.5063136285672504 0.4653281559244452 InChI=1S/C14H20N4/c1-10(2)8-18-7-5-11(9-18)13-16-12-4-3-6-15-14(12)17-13/h3-4,6,10-11H,5,7-9H2,1-2H3,(H,15,16,17) 753.0;1674.0;958.0;1836.0;1226.0;1936.0;1674.0;1673.0;2650.0;1531.0;448.0;753.0;1531.0;2022.0;1630.0 2 41.0387:[C]([C])[C];55.054:[C][C][C][C];67.0539:[C][C][C]([C])[c];69.0695:[C][C][C]([C])[c];83.0486:c([c][n])(n[c])[n];97.0648:[C]1[C][C]([C][N]1)[c][n];111.0808:[C]1[C][C]([C][N]1)c([n])[n];115.0393:[c]1[c][c]n[c]c1n[c][C];136.0759:[C]1[C][C]([C][N]1)c2n[c][c]n2;151.1105:[C]1[C][C]([C]N1[C][C][C])c([n])[n];153.1279:[C]1[C][C]([C]N1[C][C]([C])[C])[c][n];154.1299:[C]1[C][C]([C]N1[C][C][C])c([n])[n];163.1118:[C]1[C][C]([C]N1[C])c2nc([c])[c]n2;231.1593:[c]1[c][c]nc2c1nc([C]3[C][C]N([C][C][C])[C]3)n2;232.1632:[c]1[c][c]nc2c1nc([C]([C])[C][N][C][C]([C])[C])n2 244.16879664 CNP0422768 C14H20N4 41.0387:[C3H6-H]+;55.054:[C4H7]+;67.0539:[C5H7]+;69.0695:[C5H7+H]+H+;83.0486:[C3H2N3+2H]+H+;97.0648:[C5H8N2]+H+;111.0808:[C5H8N3]+H+;115.0393:[C7H4N2-H]+;136.0759:[C7H8N3+H]+H+;151.1105:[C8H14N3-H]+;153.1279:[C9H16N2]+H+;154.1299:[C8H14N3+H]+H+;163.1118:[C9H11N3+H]+H+;231.1593:[C13H17N4+H]+H+;232.1632:[C13H18N4+H]+H+ UHFFFAOYSA GQYGZWCYWUYYCS 245.3287597189515 41.0387_46.6;55.054_51.6;67.0539_56.6;69.0695_83.3;83.0486_39.1;97.0648_291.4;111.0808_91.6;115.0393_34.1;136.0759_50.0;151.1105_40.8;153.1279_740.9;154.1299_116.6;163.1118_149.9;231.1593_233.1;232.1632_37.5 15 51 953 953_CNP0422768 0.2639784785789746 0.4548211313941662 InChI=1S/C13H24O4/c1-5-8(3)10(12(14)15)7-11(13(16)17)9(4)6-2/h8-11H,5-7H2,1-4H3,(H,14,15)(H,16,17) 796.0;896.0;696.0;896.0;696.0;796.0;696.0;896.0;796.0;808.0;708.0;448.0;708.0;348.0 2 41.0387:[C]([C])[C];67.0539:[C]([C])[C]([C])[C];69.0695:[C]([C])[C]([C])[C];81.0696:[C]([C])[C]([C])[C][C];83.0845:[C]([C])[C]([C])[C][C];87.0458:[C]([C])[C]C(=O)[O];97.0648:[C]([C])[C]([C])[C][C]=O;111.0808:[C]([C])[C]([C])[C]([C])[C]=O;115.0759:[C]([C])[C]([C])[C]C(=O)[O];171.1367:[C]([C])[C]([C])[C]([C][C][C][C])C(=O)[O];181.1221:[C]([C])[C]([C])[C]([C][C][C]([C])[C])C(=O)[O];185.1548:[C]([C])[C]([C])[C]([C][C][C]([C])[C])C(=O)[O];199.1328:[C]([C])[C]([C])[C]([C][C]([C][C])[C]=O)C(=O)[O];231.1593:[C]([C])[C]([C])[C]([C][C]([C]([C])[C])C(=O)[O])C(=O)[O] 244.167459248 CNP0277444 C13H24O4 41.0387:[C3H6-H]+;67.0539:[C5H9-2H]+;69.0695:[C5H9]+;81.0696:[C6H11-2H]+;83.0845:[C6H11]+;87.0458:[C4H6O2]+H+;97.0648:[C6H9O]+;111.0808:[C7H11O]+;115.0759:[C6H11O2]+;171.1367:[C10H17O2+H]+H+;181.1221:[C11H19O2-2H]+;185.1548:[C11H19O2+H]+H+;199.1328:[C11H17O3+H]+H+;231.1593:[C12H21O4+H]+H+ UHFFFAOYSA ANMSHEPZNSIGRK 239.78928125943503 41.0387_46.6;67.0539_56.6;69.0695_83.3;81.0696_191.5;83.0845_64.1;87.0458_35.8;97.0648_291.4;111.0808_91.6;115.0759_44.1;171.1367_33.3;181.1221_108.2;185.1548_73.3;199.1328_80.8;231.1593_233.1 14 51 953 953_CNP0277444 0.6313192098910674 0.3372416782324646 InChI=1S/C13H24O4/c1-6-10(4)16-12(14)8-9(3)13(15)17-11(5)7-2/h9-11H,6-8H2,1-5H3 796.0;448.0;1291.0;1303.0;720.0;348.0;1291.0;696.0;1291.0;1091.0;808.0 2 41.0387:[C]([C])[C];83.0486:[C]([C])[C]([C])O[C];87.0458:[C]([C])([C])O[C]=O;97.0648:[C]([C])[C]([C])O[C][C];111.0808:[C]([C])[C]([C])O[C][C][C];115.0393:[C]([C])([C]C(=O)[O])[C]=O;115.0759:[C]([C])[C]([C])OC([C])=O;141.0528:[C]([C])([C]C(=O)O[C][C])[C]=O;153.0898:[C]([C])[C]([C])OC([C]([C])[C][C])=O;199.1328:[C]([C])[C]([C])OC([C]([C])[C][C]O[C][C])=O;231.1593:[C]([C])[C]([C])OC([C]([C])[C]C(=O)O[C]([C])[C])=O 244.167459248 CNP0076707 C13H24O4 41.0387:[C3H6-H]+;83.0486:[C5H9O-2H]+;87.0458:[C4H6O2]+H+;97.0648:[C6H11O-2H]+;111.0808:[C7H13O-2H]+;115.0393:[C5H6O3]+H+;115.0759:[C6H11O2]+;141.0528:[C7H10O3-H]+;153.0898:[C9H15O2-2H]+;199.1328:[C11H19O3]+;231.1593:[C12H21O4+H]+H+ UHFFFAOYSA YJJLDYAUGTVVPM 177.79943378225718 41.0387_46.6;83.0486_39.1;87.0458_35.8;97.0648_291.4;111.0808_91.6;115.0393_34.1;115.0759_44.1;141.0528_37.5;153.0898_60.8;199.1328_80.8;231.1593_233.1 11 51 953 953_CNP0076707 0.31648780394052617 1.0 InChI=1S/C13H20O2/c1-5-13(14)15-12-8-10(4)6-7-11(12)9(2)3/h1,9-12H,6-8H2,2-4H3 348.0;1539.0;1256.0;1144.0;1091.0 2 79.0209:C(#[C])[C]O[C][C];97.0649:[C]([C])([C])[C]([C])[C][O];101.0593:[C]([C])[C][C]O[C]=O;177.1292:C(#[C])[C]O[C]1[C][C]([C])[C][C][C]1[C][C];183.1496:[C]1[C][C]([C])[C][C]([C]1[C]([C])[C])O[C]=O 208.14632988 CNP0028008 C13H20O2 79.0209:[C5H4O-H]+;97.0649:[C6H11O-2H]+;101.0593:[C5H7O2+H]+H+;177.1292:[C12H17O]+;183.1496:[C11H19O2]+ UHFFFAOYSA YWLLXHWMXNPEPY 196.25390439235863 79.0209_173.2;97.0649_159.8;101.0593_199.8;177.1292_143.2;183.1496_432.9 5 34 700 700_CNP0028008 0.9957896109982416 0.9505945967944686 InChI=1S/C13H20O2/c1-4-6-7-8-9-10-11-13(5-2)15-12(3)14/h5-7,9-10,13H,2,4,8,11H2,1,3H3 448.0;708.0;448.0;1091.0 2 97.0649:[C](=[C])[C]([C][C]=[C])[O];101.0593:[C](=[C])[C]OC([C])=O;177.1292:[C](=[C])[C]([C][C]=[C][C][C]=[C][C])O[C][C];183.1496:[C]([C])[C]=[C][C][C]=[C][C][C]OC([C])=O 208.14632988 CNP0306646 C13H20O2 97.0649:[C6H8O]+H+;101.0593:[C5H7O2+H]+H+;177.1292:[C12H17O]+;183.1496:[C11H17O2+H]+H+ UHFFFAOYSA GIYINLRNLNHSBA 186.55790111519437 97.0649_159.8;101.0593_199.8;177.1292_143.2;183.1496_432.9 4 34 700 700_CNP0306646 0.9716255219740809 0.9473518346633734 InChI=1S/C13H20O2/c1-3-4-5-7-11-8-6-9-13(14)12(11)10-15-2/h6,8-9,14H,3-5,7,10H2,1-2H3 1224.0;1672.0;696.0;1572.0;1324.0;360.0 2 79.0209:[c]([c][c][c][O])[c];93.0361:[c]1[c][c]c([c][c]1)[O];97.0649:[C]([C])[c][c][C]O[C];101.0593:[c]([C]O[C])c([c])[O];177.1292:[C]([C])[C][C][C]c1[c][c][c]c(c1[C])[O];183.1496:[C]([C])[C][C][C]c([c])c([C]O[C])[c][O] 208.14632988 CNP0233198 C13H20O2 79.0209:[C5H4O-H]+;93.0361:[C6H4O]+H+;97.0649:[C6H9O]+;101.0593:[C5H7O2+H]+H+;177.1292:[C12H16O]+H+;183.1496:[C11H18O2]+H+ UHFFFAOYSA RKFMSQNVKOFTGO 185.92149638595123 79.0209_173.2;93.0361_366.3;97.0649_159.8;101.0593_199.8;177.1292_143.2;183.1496_432.9 6 34 700 700_CNP0233198 0.9712097775165031 0.9412999907518628 InChI=1S/C13H20O2/c1-9-12-7-11(6-10(12)8-15)13(9,2)4-3-5-14/h5,10-12,15H,1,3-4,6-8H2,2H3 696.0;1244.0;796.0;348.0 2 93.0361:[C]([C][C]=O)[C][C]=[C];97.0649:[C]1([C][C][C][C]1)[C][O];177.1292:[C]([C][C]=O)C1([C])C(=[C])[C]2[C][C]1[C][C]2;183.1496:[C]([C][C]=O)[C]([C])[C]1[C][C]([C][O])[C][C]1 208.14632988 CNP0273182 C13H20O2 93.0361:[C6H7O-2H]+;97.0649:[C6H10O-H]+;177.1292:[C12H16O]+H+;183.1496:[C11H18O2]+H+ UHFFFAOYSA NWUPGTXURLYYPJ 184.7337983895441 93.0361_366.3;97.0649_159.8;177.1292_143.2;183.1496_432.9 4 34 700 700_CNP0273182 0.9717985930894968 0.9363503895445788 InChI=1S/C13H20O2/c1-9-10-5-6-11(12(10)15-3)13(9,2)7-4-8-14/h8,10-12H,1,4-7H2,2-3H3 696.0;1244.0;796.0;360.0 2 93.0361:[C]([C][C]=O)[C][C]=[C];97.0649:[C]1[C][C][C]([C]1)O[C];177.1292:[C]1[C][C]2C(=[C])C([C])([C][C][C]=O)[C]1[C]2;183.1496:[C]1[C][C][C]([C]1[C]([C])[C][C][C]=O)O[C] 208.14632988 CNP0089552 C13H20O2 93.0361:[C6H7O-2H]+;97.0649:[C6H10O-H]+;177.1292:[C12H16O]+H+;183.1496:[C11H18O2]+H+ UHFFFAOYSA JWXGUOJEQFYZNG 183.7624198274295 93.0361_366.3;97.0649_159.8;177.1292_143.2;183.1496_432.9 4 34 700 700_CNP0089552 0.9701186931047951 0.9261373756428346 InChI=1S/C13H20O2/c1-9(14)10-8-11-12(2,3)6-5-7-13(11,4)15-10/h5,7-10,14H,6H2,1-4H3 696.0;1244.0;1408.0;1508.0;1504.0;808.0 2 79.0209:[C]1[C]=[C][C]([C])O1;93.0361:[C]1[C]=[C]C([C])([C])O1;97.0649:[C]1[C]=[C]C([C])([C])O1;101.0593:[C]([C])([C]([C]=[C])[O])[O];177.1292:[C]1[C]=[C]C2([C])C(=[C][C]([C])O2)C1([C])[C];183.1496:[C]([C])([C]1[C]=C(C([C])([C])[C])[C]([C])O1)[O] 208.14632988 CNP0273065 C13H20O2 79.0209:[C5H5O-2H]+;93.0361:[C6H6O-H]+;97.0649:[C6H6O+2H]+H+;101.0593:[C5H7O2+H]+H+;177.1292:[C12H15O+H]+H+;183.1496:[C11H18O2]+H+ UHFFFAOYSA MGXXOIZXJCPUJG 181.7580759735988 79.0209_173.2;93.0361_366.3;97.0649_159.8;101.0593_199.8;177.1292_143.2;183.1496_432.9 6 34 700 700_CNP0273065 0.9702760108377126 0.9195600254724902 InChI=1S/C13H20O2/c1-8(2)11-4-3-9-5-10(6-14)13(11)12(9)7-15/h5-6,8-9,11-13,15H,3-4,7H2,1-2H3 1308.0;1592.0;1044.0;1144.0;1856.0;348.0 2 79.0209:[C]([C])[C]=[C][C]=O;93.0361:[C]1[C]=C([C]=O)[C][C]1;97.0649:[C]1[C]=[C][C][C]1[C][O];101.0593:[C]([C]=O)[C][C][C][O];177.1292:[C]1[C][C]2[C]=C([C]=O)[C]([C]1[C]([C])[C])[C]2;183.1496:[C]([C])[C]([C]([C])[C])[C]([C][C]=O)[C][C][O] 208.14632988 CNP0138974 C13H20O2 79.0209:[C5H5O-2H]+;93.0361:[C6H4O]+H+;97.0649:[C6H7O+H]+H+;101.0593:[C5H6O2+2H]+H+;177.1292:[C12H16O]+H+;183.1496:[C11H18O2]+H+ UHFFFAOYSA AHRZQDHJIUYION 180.46724532211292 79.0209_173.2;93.0361_366.3;97.0649_159.8;101.0593_199.8;177.1292_143.2;183.1496_432.9 6 34 700 700_CNP0138974 1.0 0.8958192533401153 InChI=1S/C13H20O2/c1-4-5-6-7-11-8-12(14)10(2)13(9-11)15-3/h8-9,14H,4-7H2,1-3H3 1324.0;1684.0;1584.0;1572.0;1324.0;360.0 2 79.0209:c([C])(c([c])[O])[c];93.0361:c([C])(c([c])[O])[c][c];97.0649:[C]([C])[C][c][c][c][O];101.0593:c([C])([c][O])[c]O[C];177.1292:[C]([C])[C][C][C]c1[c]c(c([C])[c][c]1)[O];183.1496:[C]([C])[C][C][C]c([c][c][O])[c][c]O[C] 208.14632988 CNP0343619 C13H20O2 79.0209:[C5H4O-H]+;93.0361:[C6H5O]+;97.0649:[C6H8O]+H+;101.0593:[C5H7O2+H]+H+;177.1292:[C12H16O]+H+;183.1496:[C11H17O2+H]+H+ UHFFFAOYSA DVVUTMXGRUEWAO 175.80802609784507 79.0209_173.2;93.0361_366.3;97.0649_159.8;101.0593_199.8;177.1292_143.2;183.1496_432.9 6 34 700 700_CNP0343619 0.9448477420150627 0.8943682521479702 InChI=1S/C13H20O2/c1-6-12(10(3)4)8-11(5)9-15-13(14)7-2/h6,8,12H,1,3,7,9H2,2,4-5H3 448.0;1455.0;896.0;1091.0 2 97.0649:[C]([C])[C]O[C][C][C];101.0593:C([C])(=[C])[C]O[C]=O;177.1292:[C](=[C])[C]([C]=C([C])[C]O[C][C])C(=[C])[C];183.1496:[C]([C])C(=O)O[C]C([C])=[C][C]C(=[C])[C] 208.14632988 CNP0300645 C13H20O2 97.0649:[C6H10O-H]+;101.0593:[C5H6O2+2H]+H+;177.1292:[C12H17O]+;183.1496:[C11H17O2+H]+H+ UHFFFAOYSA UYACSVLHQPEITQ 175.52326144860865 97.0649_159.8;101.0593_199.8;177.1292_143.2;183.1496_432.9 4 34 700 700_CNP0300645 0.9339028858541386 0.8891608145659151 InChI=1S/C13H20O2/c1-3-4-6-10-13(15)11-8-5-7-9-12(2)14/h3-8,11-15H,1,9-10H2,2H3 448.0;348.0;808.0 2 97.0649:[C](=[C])[C]=[C][C][C][O];177.1292:[C](=[C])[C]=[C][C][C]([C]=[C][C]=[C][C][C])[O];183.1496:[C](=[C])[C][C]([C]=[C][C]=[C][C][C]([C])[O])[O] 208.14632988 CNP0308010 C13H20O2 97.0649:[C6H9O]+;177.1292:[C12H15O+H]+H+;183.1496:[C11H17O2+H]+H+ UHFFFAOYSA QPSDEVHCBILQEK 174.50128149125084 97.0649_159.8;177.1292_143.2;183.1496_432.9 3 34 700 700_CNP0308010 0.9412142212478557 0.8825242764822504 InChI=1S/C13H20O2/c1-10(14)6-9-13(4)8-5-7-12(2,3)11(13)15/h5-6,8-10,14H,7H2,1-4H3 696.0;1244.0;1244.0;796.0;808.0 2 79.0209:[C](=[C])[C]([C])[C]=O;93.0361:[C]([C]=[C])[C]([C])[C]=O;97.0649:[C](=[C][C]([C])[O])[C][C];177.1292:[C]1[C]=[C]C([C])([C]=[C][C])C(C1([C])[C])=O;183.1496:[C](=[C][C]([C])[O])[C]([C])C(C([C])([C])[C])=O 208.14632988 CNP0114795 C13H20O2 79.0209:[C5H5O-2H]+;93.0361:[C6H7O-2H]+;97.0649:[C6H10O-H]+;177.1292:[C12H15O+H]+H+;183.1496:[C11H18O2]+H+ UHFFFAOYSA MGSBKWPNOWBJCU 173.19883498068305 79.0209_173.2;93.0361_366.3;97.0649_159.8;177.1292_143.2;183.1496_432.9 5 34 700 700_CNP0114795 0.9730756423599242 0.8758941571612973 InChI=1S/C13H20O2/c1-11(2)6-5-7-12(3)9(11)8-10(14)13(12,4)15/h5,7-8,10,14-15H,6H2,1-4H3 696.0;1856.0;1392.0;1492.0;796.0 2 93.0361:[C](=[C][C][O])[C]([C])[C];97.0649:[C](=[C])[C]([C])[C]([C])[O];101.0593:[C]=[C][C]([C]([C])[O])[O];177.1292:[C]1[C]=[C]C([C])(C(=[C])C1([C])[C])[C]([C])[O];183.1496:C1(=[C][C](C([C])([C]1[C])[O])[O])C([C])([C])[C] 208.14632988 CNP0040895 C13H20O2 93.0361:[C6H7O-2H]+;97.0649:[C6H9O]+;101.0593:[C5H7O2+H]+H+;177.1292:[C12H18O-H]+;183.1496:[C11H18O2]+H+ UHFFFAOYSA SKBCVUCDJRKPAH 171.89764817735878 93.0361_366.3;97.0649_159.8;101.0593_199.8;177.1292_143.2;183.1496_432.9 5 34 700 700_CNP0040895 0.9324052009536551 0.8428027692541661 InChI=1S/C13H20O2/c1-2-3-4-5-13(15)12-8-6-11(10-14)7-9-12/h6-9,13-15H,2-5,10H2,1H3 1224.0;1772.0;1672.0;1324.0;348.0 2 79.0209:[c]([c])c([c])[C][O];93.0361:[c]([c][c][C][O])[c][c];97.0649:[c][c]c([c][c])[C][O];177.1292:[C]([C])[C][C][C][C](c1[c][c][c][c][c]1)[O];183.1496:[C]([C])[C][C][C][C]([c][c][c][c][C][O])[O] 208.14632988 CNP0403107 C13H20O2 79.0209:[C5H5O-2H]+;93.0361:[C6H6O-H]+;97.0649:[C6H7O+H]+H+;177.1292:[C12H16O]+H+;183.1496:[C11H18O2]+H+ UHFFFAOYSA LMRVOUWMTBCVPJ 165.4033340988222 79.0209_173.2;93.0361_366.3;97.0649_159.8;177.1292_143.2;183.1496_432.9 5 34 700 700_CNP0403107 0.9509512628326361 0.8406440614780604 InChI=1S/C13H20O2/c1-8-10-7-9-5-4-6-12(8,2)11(9)13(10,14)15-3/h9-11,14H,1,4-7H2,2-3H3 696.0;1392.0;360.0 2 101.0593:[C]([C])[C][C]([O])O[C];177.1292:[C]1[C][C]C2([C])C(=[C])[C]3[C][C]1[C]2[C]3[O];183.1496:[C]1[C][C][C]([C])[C]2[C]1[C][C]C2([O])O[C] 208.14632988 CNP0095832 C13H20O2 101.0593:[C5H8O2]+H+;177.1292:[C12H16O]+H+;183.1496:[C11H18O2]+H+ UHFFFAOYSA KVDNDRKELNLBLO 164.97967926931932 101.0593_199.8;177.1292_143.2;183.1496_432.9 3 34 700 700_CNP0095832 0.8915301711206837 0.8383885094456047 InChI=1S/C13H20O2/c1-9-5-6-10-12(2,3)8-7-11(14)13(10,4)15-9/h7-10H,5-6H2,1-4H3 696.0;1244.0;696.0;1492.0;1068.0 2 79.0209:[C](=[C][C]=O)[C][C];97.0649:[C](=[C][C]=O)[C]([C])[C];101.0593:[C]([C])O[C]([C])[C]=O;177.1292:[C]([C][C])[C]1C([C])([C])[C]=[C]C([C]1[C])=O;183.1496:[C]1[C][C]([C])OC([C])([C]1[C]([C])[C])[C]=O 208.14632988 CNP0361370 C13H20O2 79.0209:[C5H5O-2H]+;97.0649:[C6H8O]+H+;101.0593:[C5H7O2+H]+H+;177.1292:[C12H17O]+;183.1496:[C11H18O2]+H+ UHFFFAOYSA VHXSDDGLWSACCZ 164.53701837638977 79.0209_173.2;97.0649_159.8;101.0593_199.8;177.1292_143.2;183.1496_432.9 5 34 700 700_CNP0361370 0.937906550694467 0.8378357283315409 InChI=1S/C13H20O2/c1-5-6-7-8-13(15)10(3)9(2)12(14)11(13)4/h15H,4-8H2,1-3H3 696.0;1044.0;1044.0;808.0 2 93.0361:[C]([C])=[C]C([C]=[C])=O;97.0649:[C]([C])[C][C]([C]=[C])[O];177.1292:[C]([C])[C][C][C]1C([C])=C([C])C(C1=[C])=O;183.1496:[C]([C])[C][C][C][C](C([C])=C([C])[C]=O)[O] 208.14632988 CNP0428810 C13H20O2 93.0361:[C6H5O]+;97.0649:[C6H9O]+;177.1292:[C12H15O+H]+H+;183.1496:[C11H18O2]+H+ UHFFFAOYSA FPCKKRMRGKIOLB 164.42853292448038 93.0361_366.3;97.0649_159.8;177.1292_143.2;183.1496_432.9 4 34 700 700_CNP0428810 0.9632602103471503 0.8210859533747443 InChI=1S/C13H20O2/c1-2-3-4-5-6-11-15-13-9-7-12(14)8-10-13/h7-10,14H,2-6,11H2,1H3 1224.0;1684.0;360.0;1572.0;808.0 2 79.0209:[c]([c][c][O])[c][c];93.0361:[c]1[c]c([c][c][c]1)[O];97.0649:[C]([C])[C][C]O[c][c];177.1292:[C]([C])[C][C][C][C]Oc1[c][c][c][c][c]1;183.1496:[C]([C])[C][C][C][C][C]O[c][c][c][c][O] 208.14632988 CNP0305639 C13H20O2 79.0209:[C5H4O-H]+;93.0361:[C6H5O]+;97.0649:[C6H9O]+;177.1292:[C12H15O+H]+H+;183.1496:[C11H18O2]+H+ UHFFFAOYSA HZBABTUFXQLADL 161.1413241915157 79.0209_173.2;93.0361_366.3;97.0649_159.8;177.1292_143.2;183.1496_432.9 5 34 700 700_CNP0305639 0.8684282320697294 0.8202726602917957 InChI=1S/C13H20O2/c1-6-7-8(2)13-10(4)12(14)9(3)11(5)15-13/h7,9,11H,6H2,1-5H3 1060.0;1256.0;972.0;708.0;1068.0 2 93.0361:C([C])(=[C])C(=[C][C])[O];97.0649:[C]([C])[C]=C([C])[C][O];101.0593:[C]([C])([C]([C])[O])[C]=O;177.1292:[C]([C])=C([C])[C]=C([C])C([C]([C])[C][C])=O;183.1496:[C]([C])[C]=C([C])[C]O[C]([C])[C]([C])[C]=O 208.14632988 CNP0316997 C13H20O2 93.0361:[C6H7O-2H]+;97.0649:[C6H9O]+;101.0593:[C5H8O2]+H+;177.1292:[C12H17O]+;183.1496:[C11H17O2+H]+H+ UHFFFAOYSA XNIRJJUVFFMFPY 160.98171224857174 93.0361_366.3;97.0649_159.8;101.0593_199.8;177.1292_143.2;183.1496_432.9 5 34 700 700_CNP0316997 0.9022972224068506 0.8156089655499412 InChI=1S/C13H20O2/c1-8-3-5-10-9(2)4-6-11(13(14)15)12(10)7-8/h9-12H,1,3-7H2,2H3,(H,14,15) 696.0;1056.0;1144.0;808.0 2 97.0649:[C]([C][C][C])[C][C]=O;101.0593:[C]([C][C])[C]C(=O)[O];177.1292:[C]1[C]C(=[C])[C][C]2[C]1[C][C][C][C]2[C]=O;183.1496:[C]([C])[C]1[C]([C])[C][C][C]([C]1[C])C(=O)[O] 208.14632988 CNP0351150 C13H20O2 97.0649:[C6H8O]+H+;101.0593:[C5H7O2+H]+H+;177.1292:[C12H15O+H]+H+;183.1496:[C11H18O2]+H+ UHFFFAOYSA OTSWLEWDCPYCGE 160.0664439465887 97.0649_159.8;101.0593_199.8;177.1292_143.2;183.1496_432.9 4 34 700 700_CNP0351150 0.9048258631858794 0.8112324685796914 InChI=1S/C13H20O2/c1-3-4-5-6-7-11-8-12(14)10-13(9-11)15-2/h8-10,14H,3-7H2,1-2H3 1772.0;1584.0;808.0;1572.0;360.0 2 79.0209:c([c])([c][c][c])[O];93.0361:[c]1[c]c([c][c][c]1)[O];97.0649:[C]([C])[C][c][c][c][O];177.1292:[C]([C])[C][C][C][C]c1[c]c([c][c][c]1)[O];183.1496:[C]([C])[C][C][C][c][c]c([c][c][O])O[C] 208.14632988 CNP0218693 C13H20O2 79.0209:[C5H3O]+;93.0361:[C6H3O+H]+H+;97.0649:[C6H8O]+H+;177.1292:[C12H16O]+H+;183.1496:[C11H16O2+2H]+H+ UHFFFAOYSA AQGNMKRJQKGKIK 159.20753932861584 79.0209_173.2;93.0361_366.3;97.0649_159.8;177.1292_143.2;183.1496_432.9 5 34 700 700_CNP0218693 0.8991834376083171 0.8092803396526125 InChI=1S/C13H20O2/c1-4-9(2)11-5-7-12(8-6-11)13(15)10(3)14/h5-10,13-15H,4H2,1-3H3 1224.0;1772.0;1672.0;1684.0;1224.0;808.0 2 79.0209:[c]([c])c([c])[C][O];93.0361:[c]([c])c([c][c])[C][O];97.0649:[C]([C])[C](c([c])[c])[O];101.0593:[C]([C])([C]([c][c])[O])[O];177.1292:[c]1[c]c([c][c]c1[C]([C][C])[O])[C]([C])[C];183.1496:[C]([C])[C]([C])[c][c][c][c][C]([C]([C])[O])[O] 208.14632988 CNP0407109 C13H20O2 79.0209:[C5H5O-2H]+;93.0361:[C6H6O-H]+;97.0649:[C6H7O+H]+H+;101.0593:[C5H8O2]+H+;177.1292:[C12H15O+H]+H+;183.1496:[C11H18O2]+H+ UHFFFAOYSA KYAXSLCXEJFPBA 158.82442640479934 79.0209_173.2;93.0361_366.3;97.0649_159.8;101.0593_199.8;177.1292_143.2;183.1496_432.9 6 34 700 700_CNP0407109 0.912682574457698 0.8080890978835464 InChI=1S/C13H20O2/c1-9-10(14)8-11-12(2,3)6-5-7-13(11,4)15-9/h5,7-10,14H,6H2,1-4H3 696.0;1044.0;1504.0;796.0 2 97.0649:[C](=[C])[C]([C])O[C][C];101.0593:[C]([C])([C]([C]=[C])[O])[O];177.1292:[C]1[C]=[C]C([C])(C(=[C])C1([C])[C])O[C][C];183.1496:[C]1([C])[C]([C]=C(C([C])([C])[C])[C]([C])O1)[O] 208.14632988 CNP0129625 C13H20O2 97.0649:[C6H9O]+;101.0593:[C5H7O2+H]+H+;177.1292:[C12H18O-H]+;183.1496:[C11H18O2]+H+ UHFFFAOYSA ULAJGYNCWKGREU 158.59064055654486 97.0649_159.8;101.0593_199.8;177.1292_143.2;183.1496_432.9 4 34 700 700_CNP0129625 0.8947708258014414 0.8075531994432587 InChI=1S/C13H20O2/c1-9(14)5-6-11-10(2)12(15)7-8-13(11,3)4/h5-6,9,14H,7-8H2,1-4H3 1060.0;1244.0;1044.0;796.0;808.0 2 79.0209:C([C])(=[C])C([C])=O;93.0361:[C](=[C])[C]=C([C])[C]=O;97.0649:[C]([C][C]=O)[C]([C])[C];177.1292:[C](=[C][C])C1=C([C])C([C][C]C1([C])[C])=O;183.1496:[C](=[C][C]([C])[O])[C]C([C])([C])[C][C][C]=O 208.14632988 CNP0145961 C13H20O2 79.0209:[C5H5O-2H]+;93.0361:[C6H5O]+;97.0649:[C6H10O-H]+;177.1292:[C12H15O+H]+H+;183.1496:[C11H17O2+H]+H+ UHFFFAOYSA LWWWERIIOIAWQK 158.4854683952806 79.0209_173.2;93.0361_366.3;97.0649_159.8;177.1292_143.2;183.1496_432.9 5 34 700 700_CNP0145961 0.973655669363587 0.8062175168000998 InChI=1S/C13H20O2/c1-12(5-4-11(14)15-3)8-6-9-10(7-8)13(9,12)2/h8-10H,4-7H2,1-3H3 1144.0;1539.0;1144.0;360.0 2 97.0649:[C]([C][C]O[C])[C][C];101.0593:[C]([C]C(=O)O[C])[C];177.1292:[C]([C][C]=O)C1([C])[C]2[C][C]3[C]([C]2)C31[C];183.1496:[C]([C]C(=O)O[C])[C]([C])C1([C])[C]([C])[C]1 208.14632988 CNP0171293 C13H20O2 97.0649:[C6H10O-H]+;101.0593:[C5H7O2+H]+H+;177.1292:[C12H16O]+H+;183.1496:[C11H17O2+H]+H+ UHFFFAOYSA IAFZDECXSSLOPI 158.22333546153158 97.0649_159.8;101.0593_199.8;177.1292_143.2;183.1496_432.9 4 34 700 700_CNP0171293 0.886312466970371 0.8047929578392675 InChI=1S/C13H20O2/c1-3-10(2)13(15)12(14)9-11-7-5-4-6-8-11/h4-8,10,12-15H,3,9H2,1-2H3 1224.0;1772.0;908.0;796.0;808.0 2 93.0361:[c]([c])c([c])[C][C][O];97.0649:[C]([C])[C]([C])[C]([C])[O];101.0593:[C]([C])([C])[C]([C][O])[O];177.1292:[c]1[c][c][c]c([c]1)[C][C][C]([C]([C])[C])[O];183.1496:[C]([C])[C]([C])[C]([C]([C]c([c][c])[c])[O])[O] 208.14632988 CNP0139946 C13H20O2 93.0361:[C6H7O-2H]+;97.0649:[C6H11O-2H]+;101.0593:[C5H10O2-H]+;177.1292:[C12H15O+H]+H+;183.1496:[C11H18O2]+H+ UHFFFAOYSA RBQGXGKGCGSNPQ 157.9437602034311 93.0361_366.3;97.0649_159.8;101.0593_199.8;177.1292_143.2;183.1496_432.9 5 34 700 700_CNP0139946 0.9537652203862503 0.8000808578431413 InChI=1S/C13H20O2/c1-5-6-11(15)12-9(2)7-10(14)8-13(12,3)4/h5-6,10,14H,7-8H2,1-4H3 1060.0;1244.0;1044.0;1044.0;796.0 2 79.0209:C([C])([C])=[C][C]=O;93.0361:[C](=[C])C([C]=[C][C])=O;97.0649:C([C])([C][C]([C])[O])=[C];177.1292:[C]([C])=[C]C(C(=C([C])[C])C([C])([C])[C])=O;183.1496:[C]([C])=[C]C([C]C([C])([C])[C][C]([C])[O])=O 208.14632988 CNP0178691 C13H20O2 79.0209:[C5H5O-2H]+;93.0361:[C6H5O]+;97.0649:[C6H9O]+;177.1292:[C12H18O-H]+;183.1496:[C11H17O2+H]+H+ UHFFFAOYSA UPRXEFYRIACHQZ 157.01899218130413 79.0209_173.2;93.0361_366.3;97.0649_159.8;177.1292_143.2;183.1496_432.9 5 34 700 700_CNP0178691 0.9514038576867168 0.7987787667578193 InChI=1S/C13H20O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h6-7,10,14H,5,8H2,1-4H3 1060.0;1408.0;1044.0;960.0;808.0 2 79.0209:C([C])(=[C][C]=O)[C];93.0361:C([C])(=[C][C]=O)[C]=[C];97.0649:C([C])([C][C]([C])[C])=O;177.1292:[C]([C][C][C])=C1[C]=[C]C([C]C1([C])[C])=O;183.1496:[C]([C][C]([C])[O])=[C]C([C])([C])[C]C([C])=O 208.14632988 CNP0111409 C13H20O2 79.0209:[C5H4O-H]+;93.0361:[C6H5O]+;97.0649:[C6H9O]+;177.1292:[C12H15O+H]+H+;183.1496:[C11H17O2+H]+H+ UHFFFAOYSA JHWWVZZGBLPJPW 156.7634517219352 79.0209_173.2;93.0361_366.3;97.0649_159.8;177.1292_143.2;183.1496_432.9 5 34 700 700_CNP0111409 0.9646112474881746 0.7984092686857894 InChI=1S/C13H20O2/c1-9-5-6-11-12(2,3)7-10(14)8-13(11,4)15-9/h6,9H,5,7-8H2,1-4H3 1060.0;1244.0;796.0;1504.0;1068.0 2 93.0361:[C]=1[C][C]O[C]([C])[C]1;97.0649:C([C][C]([C])[C])([C])=O;101.0593:C([C])([C][C]([C])[O])=O;177.1292:[C]([C][C])=C1C([C])([C])[C]C([C][C]1[C])=O;183.1496:[C]([C])OC1([C])[C]C([C]C([C])([C])[C]1)=O 208.14632988 CNP0239507 C13H20O2 93.0361:[C6H7O-2H]+;97.0649:[C6H10O-H]+;101.0593:[C5H7O2+H]+H+;177.1292:[C12H17O]+;183.1496:[C11H17O2+H]+H+ UHFFFAOYSA PYUYJSFTZPYHDW 156.69093628263388 93.0361_366.3;97.0649_159.8;101.0593_199.8;177.1292_143.2;183.1496_432.9 5 34 700 700_CNP0239507 0.9060122103602251 0.7976160209042089 InChI=1S/C13H20O2/c1-5-6-11(15)12-9(2)10(14)7-8-13(12,3)4/h5-6,10,14H,7-8H2,1-4H3 1060.0;1408.0;1044.0;1044.0;796.0 2 79.0209:[C]([C])=[C]C([C])=O;93.0361:[C](=[C])C([C]=[C][C])=O;97.0649:[C][C][C](C([C])=[C])[O];177.1292:[C]([C])=[C]C(C(=[C][C])C([C])([C])[C][C])=O;183.1496:[C]([C])=[C]C([C]C([C])([C])[C][C][C][O])=O 208.14632988 CNP0312260 C13H20O2 79.0209:[C5H4O-H]+;93.0361:[C6H5O]+;97.0649:[C6H9O]+;177.1292:[C12H18O-H]+;183.1496:[C11H17O2+H]+H+ UHFFFAOYSA NOORESDHJXLGAO 156.53525830834815 79.0209_173.2;93.0361_366.3;97.0649_159.8;177.1292_143.2;183.1496_432.9 5 34 700 700_CNP0312260 0.9536173841171882 0.7933798539048466 InChI=1S/C13H20O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h5-7,10,12,14H,8H2,1-4H3 1060.0;1244.0;1244.0;960.0;808.0 2 79.0209:C([C])(=[C][C]=O)[C];93.0361:C([C])(=[C]C([C])=O)[C];97.0649:C([C])([C][C]([C])[C])=O;177.1292:[C](=[C][C][C])[C]1[C]=[C]C([C]C1([C])[C])=O;183.1496:[C](=[C][C]([C])[O])[C]C([C])([C])[C]C([C])=O 208.14632988 CNP0167581 C13H20O2 79.0209:[C5H5O-2H]+;93.0361:[C6H7O-2H]+;97.0649:[C6H9O]+;177.1292:[C12H15O+H]+H+;183.1496:[C11H17O2+H]+H+ UHFFFAOYSA MDCGEAGEQVMWPE 155.7038939950652 79.0209_173.2;93.0361_366.3;97.0649_159.8;177.1292_143.2;183.1496_432.9 5 34 700 700_CNP0167581 0.9805710346263292 0.7882349686525714 InChI=1S/C13H20O2/c1-3-4-5-6-7-11-12(14)8-10(2)9-13(11)15/h8-9,14-15H,3-7H2,1-2H3 1324.0;1772.0;1584.0;1572.0;1772.0;808.0 2 79.0209:[c]([C])[c]c([c])[O];93.0361:c([C])([c][c])[c][c][O];97.0649:[C]([C])[C][C][c][c][O];101.0593:[C]([C])c([c][O])[c][O];177.1292:[C]([C])[C][C][C]c1[c][c]c([C])[c]c1[O];183.1496:[C]([C])[C][C][C][C]c(c([c])[O])c([c])[O] 208.14632988 CNP0155444 C13H20O2 79.0209:[C5H5O-2H]+;93.0361:[C6H5O]+;97.0649:[C6H9O]+;101.0593:[C5H6O2+2H]+H+;177.1292:[C12H15O+H]+H+;183.1496:[C11H17O2+H]+H+ UHFFFAOYSA XPKLONXIXRADCG 154.69419017665555 79.0209_173.2;93.0361_366.3;97.0649_159.8;101.0593_199.8;177.1292_143.2;183.1496_432.9 6 34 700 700_CNP0155444 0.8872843774244406 0.7807030658066084 InChI=1S/C13H20O2/c1-9-8-10-13(15-10)11(2,3)6-5-7-12(13,4)14-9/h5,7,9-10H,6,8H2,1-4H3 696.0;1044.0;1504.0;1068.0 2 97.0649:[C](=[C])[C]([C])O[C][C];101.0593:[C]([C])([C][C]1[C]O1)[O];177.1292:[C]1[C]=[C][C]([C])C2([C]([C][C])O2)C1([C])[C];183.1496:[C]1([C])[C][C]2C(C([C])([C])[C])([C]([C])O1)O2 208.14632988 CNP0215079 C13H20O2 97.0649:[C6H9O]+;101.0593:[C5H7O2+H]+H+;177.1292:[C12H17O]+;183.1496:[C11H18O2]+H+ UHFFFAOYSA WPEIOHUPCRPKNT 153.2160248356314 97.0649_159.8;101.0593_199.8;177.1292_143.2;183.1496_432.9 4 34 700 700_CNP0215079 0.8658755416793488 0.7743784702064053 InChI=1S/C13H20O2/c1-10(2)6-5-7-11(3)13(10)9-8-12(4,14-11)15-13/h5,7H,6,8-9H2,1-4H3 696.0;1404.0;1404.0;1068.0 2 97.0649:[C](=[C])[C]([C])O[C][C];101.0593:[C]([C])OC([C])([C])[O];177.1292:[C]1[C]=[C][C]([C])C2([C][C][C]([C])O2)[C]1[C];183.1496:[C]1[C]C2([C])O[C]([C])C1(C([C])([C])[C])O2 208.14632988 CNP0269169 C13H20O2 97.0649:[C6H8O]+H+;101.0593:[C5H8O2]+H+;177.1292:[C12H17O]+;183.1496:[C11H18O2]+H+ UHFFFAOYSA QXHORPLJTIHQGR 151.9747982553888 97.0649_159.8;101.0593_199.8;177.1292_143.2;183.1496_432.9 4 34 700 700_CNP0269169 0.8522664112565328 0.7719488385259006 InChI=1S/C13H20O2/c1-9(14)5-6-11-10(2)12(15)7-8-13(11,3)4/h5-8H2,1-4H3 1060.0;1244.0;1244.0;796.0;1091.0 2 79.0209:C([C])(=[C][C])[C]=O;93.0361:C([C])(=[C][C])C([C])=O;97.0649:[C]([C][C]=O)[C]([C])[C];177.1292:[C]([C][C])C1=C([C])C([C][C]C1([C])[C])=O;183.1496:[C]([C]C([C])=O)[C]C([C])([C])[C][C][C]=O 208.14632988 CNP0347534 C13H20O2 79.0209:[C5H5O-2H]+;93.0361:[C6H7O-2H]+;97.0649:[C6H10O-H]+;177.1292:[C12H17O]+;183.1496:[C11H17O2+H]+H+ UHFFFAOYSA QUHPCHDTFDSTTL 151.4979735518544 79.0209_173.2;93.0361_366.3;97.0649_159.8;177.1292_143.2;183.1496_432.9 5 34 700 700_CNP0347534 0.958204401158828 0.7656392427793935 InChI=1S/C13H20O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h7,12H,5-6,8H2,1-4H3 1060.0;1244.0;1244.0;960.0;1091.0 2 79.0209:C([C])(=[C][C]=O)[C];93.0361:C([C])(=[C][C]=O)[C][C];97.0649:C([C])([C][C]([C])[C])=O;177.1292:[C]([C][C][C])[C]1[C]=[C]C([C]C1([C])[C])=O;183.1496:[C]([C]C([C])=O)[C]C([C])([C])[C]C([C])=O 208.14632988 CNP0205660 C13H20O2 79.0209:[C5H5O-2H]+;93.0361:[C6H7O-2H]+;97.0649:[C6H9O]+;177.1292:[C12H17O]+;183.1496:[C11H17O2+H]+H+ UHFFFAOYSA GSTVTHMQXVKNQF 150.25969075146497 79.0209_173.2;93.0361_366.3;97.0649_159.8;177.1292_143.2;183.1496_432.9 5 34 700 700_CNP0205660 0.9700106758284099 0.7564882333678016 InChI=1S/C13H20O2/c1-9(14)5-6-11-10(2)12(15)7-8-13(11,3)4/h5-6,12,15H,7-8H2,1-4H3 1060.0;1044.0;1044.0;796.0 2 93.0361:[C](=[C][C]=O)[C]=[C][C];97.0649:[C][C][C](C([C])=[C])[O];177.1292:[C](=[C]C([C])=O)C(=[C][C])C([C])([C])[C][C];183.1496:[C](=[C]C([C])=O)[C]C([C])([C])[C][C][C][O] 208.14632988 CNP0130362 C13H20O2 93.0361:[C6H5O]+;97.0649:[C6H9O]+;177.1292:[C12H18O-H]+;183.1496:[C11H17O2+H]+H+ UHFFFAOYSA LICNQDPDQQOXCU 148.4637694253088 93.0361_366.3;97.0649_159.8;177.1292_143.2;183.1496_432.9 4 34 700 700_CNP0130362 0.898120372032214 0.7564882333678016 InChI=1S/C13H20O2/c1-9-5-8-12(15)13(3,4)11(9)7-6-10(2)14/h6-7,12,15H,5,8H2,1-4H3 1060.0;1044.0;1044.0;796.0 2 93.0361:[C](=[C]C([C])=O)[C]=[C];97.0649:[C]([C]C([C])=[C])[C][O];177.1292:[C](=[C]C([C])=O)C(=C([C])[C][C])[C]([C])[C];183.1496:[C](=[C]C([C])=O)[C]C([C])([C])[C]([C][C])[O] 208.14632988 CNP0140238 C13H20O2 93.0361:[C6H5O]+;97.0649:[C6H9O]+;177.1292:[C12H18O-H]+;183.1496:[C11H17O2+H]+H+ UHFFFAOYSA LXYKLYXWNYMBKQ 148.4637694253088 93.0361_366.3;97.0649_159.8;177.1292_143.2;183.1496_432.9 4 34 700 700_CNP0140238 0.9078488259984292 0.7564882333678016 InChI=1S/C13H20O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h5-6,11,15H,7-8H2,1-4H3 1060.0;1044.0;1044.0;796.0 2 93.0361:[C](=[C]C([C])=O)[C]=[C];97.0649:C([C])([C][C]([C])[O])=[C];177.1292:[C](=[C]C([C])=O)C(=C([C])[C])C([C])([C])[C];183.1496:[C](=[C]C([C])=O)[C]C([C])([C])[C][C]([C])[O] 208.14632988 CNP0199089 C13H20O2 93.0361:[C6H5O]+;97.0649:[C6H9O]+;177.1292:[C12H18O-H]+;183.1496:[C11H17O2+H]+H+ UHFFFAOYSA HFRZSVYKDDZRQY 148.4637694253088 93.0361_366.3;97.0649_159.8;177.1292_143.2;183.1496_432.9 4 34 700 700_CNP0199089 0.9055910780791225 0.7564882333678016 InChI=1S/C13H20O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h10-11,14-15H,7-8H2,1-4H3 1060.0;1044.0;1044.0;796.0 2 93.0361:C(#C[C]([C])[O])[C]=[C];97.0649:C([C])([C][C]([C])[O])=[C];177.1292:C(#C[C]([C])[O])C(=C([C])[C])C([C])([C])[C];183.1496:C(#C[C]([C])[O])[C]C([C])([C])[C][C]([C])[O] 208.14632988 CNP0396277 C13H20O2 93.0361:[C6H5O]+;97.0649:[C6H9O]+;177.1292:[C12H18O-H]+;183.1496:[C11H17O2+H]+H+ UHFFFAOYSA PJYBCOAMCYWPHQ 148.4637694253088 93.0361_366.3;97.0649_159.8;177.1292_143.2;183.1496_432.9 4 34 700 700_CNP0396277 0.8500830688675722 0.7564803458514292 InChI=1S/C13H20O2/c1-9(2)11-7-8-13(4,15-11)12-6-5-10(3)14-12/h5-6,9,11H,7-8H2,1-4H3 1224.0;1056.0;1244.0;2132.0;1068.0 2 93.0361:[c]1[c][c]oc1[C][C];97.0649:[C]([C])([C])[C]O[C][C];101.0593:[c]([C])o[c][C]([C])[O];177.1292:[c]1[c]c([C])oc1[C]([C])[C][C][C][C][C];183.1496:[C]1[C][C]([C]([C])[C])OC1([C])[c]o[c][C] 208.14632988 CNP0359289 C13H20O2 93.0361:[C6H5O]+;97.0649:[C6H11O-2H]+;101.0593:[C5H6O2+2H]+H+;177.1292:[C12H17O]+;183.1496:[C11H18O2]+H+ UHFFFAOYSA OTCYDBRXABTHJM 148.46222146942478 93.0361_366.3;97.0649_159.8;101.0593_199.8;177.1292_143.2;183.1496_432.9 5 34 700 700_CNP0359289 0.8646290099699612 0.7497020456084461 InChI=1S/C13H20O2/c1-10(14)6-9-13-11(2,3)7-5-8-12(13,4)15-13/h6,9H,5,7-8H2,1-4H3 1244.0;1156.0;1244.0;1044.0;1068.0 2 79.0209:[C](=[C])[C]1[C]([C])O1;93.0361:[C](=[C])[C]1C([C])([C])O1;97.0649:[C]([C])([C])[C]1[C]([C])O1;177.1292:[C]1[C][C][C]([C])[C]([C]=[C][C]=O)C1([C])[C];183.1496:[C]([C][C])C([C])([C])[C]([C]=[C]C([C])=O)[O] 208.14632988 CNP0197012 C13H20O2 79.0209:[C5H5O-2H]+;93.0361:[C6H7O-2H]+;97.0649:[C6H9O]+;177.1292:[C12H17O]+;183.1496:[C11H17O2+H]+H+ UHFFFAOYSA ZTJZJYUGOJYHCU 147.13195358159567 79.0209_173.2;93.0361_366.3;97.0649_159.8;177.1292_143.2;183.1496_432.9 5 34 700 700_CNP0197012 0.8781426868942167 0.7471316540849265 InChI=1S/C13H20O2/c1-3-5-7-11-12(14)8-10(6-4-2)9-13(11)15/h8-9,14-15H,3-7H2,1-2H3 1772.0;1772.0;1772.0;1224.0;1772.0;808.0 2 79.0209:c([C])([c])[c][c][O];93.0361:[C]([C])c([c])[c][c][O];97.0649:[C]([C])[C][c][c][c][O];101.0593:[C]([C])c([c][O])[c][O];177.1292:[C]([C])[C]c1[c][c]c([C][C][C])c([c]1)[O];183.1496:[C]([C])[C][c][c]c(c([C][C][C])[c][O])[O] 208.14632988 CNP0108782 C13H20O2 79.0209:[C5H5O-2H]+;93.0361:[C6H7O-2H]+;97.0649:[C6H9O]+;101.0593:[C5H6O2+2H]+H+;177.1292:[C12H15O+H]+H+;183.1496:[C11H16O2+2H]+H+ UHFFFAOYSA AIEOKRDVEYLFHJ 146.6275042092879 79.0209_173.2;93.0361_366.3;97.0649_159.8;101.0593_199.8;177.1292_143.2;183.1496_432.9 6 34 700 700_CNP0108782 0.8523890573946551 0.7434462427036942 InChI=1S/C13H20O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h5-7,11-12,15H,8H2,1-4H3 1060.0;1408.0;1044.0;796.0 2 93.0361:[C](=[C]C([C])=O)[C][C];97.0649:C([C])(=[C][C]([C])[O])[C];177.1292:[C](=[C]C([C])=O)[C](C([C])=[C])C([C])([C])[C];183.1496:[C](=[C]C([C])=O)[C]C([C])([C])[C][C]([C])[O] 208.14632988 CNP0188717 C13H20O2 93.0361:[C6H6O-H]+;97.0649:[C6H9O]+;177.1292:[C12H18O-H]+;183.1496:[C11H17O2+H]+H+ UHFFFAOYSA FDSNVAKZRJLMJN 145.90422783642904 93.0361_366.3;97.0649_159.8;177.1292_143.2;183.1496_432.9 4 34 700 700_CNP0188717 0.9004277891192644 0.7350346862901685 InChI=1S/C13H20O2/c1-9-4-6-12(2)7-5-10(14)8-11(12)13(9,3)15/h8-9,15H,4-7H2,1-3H3 1144.0;1044.0;1308.0;808.0 2 93.0361:[C]1[C]C([C]=[C][C]1)=O;97.0649:[C]([C]C([C])=O)[C][C];177.1292:[C]1[C][C][C]([C])C2=[C]C([C][C]C12[C])=O;183.1496:[C][C][C]([C])C([C])([C]=[C]C([C][C])=O)[O] 208.14632988 CNP0207098 C13H20O2 93.0361:[C6H5O]+;97.0649:[C6H8O]+H+;177.1292:[C12H15O+H]+H+;183.1496:[C11H17O2+H]+H+ UHFFFAOYSA FUAIEJHTNGUVMF 144.25342704825806 93.0361_366.3;97.0649_159.8;177.1292_143.2;183.1496_432.9 4 34 700 700_CNP0207098 0.9010799051135743 0.7301981249662334 InChI=1S/C13H20O2/c1-9-7-11(14)8-12(3,4)13(9)6-5-10(2)15-13/h5,9H,6-8H2,1-4H3 1060.0;1244.0;796.0;1068.0 2 93.0361:[C]1[C]=C([C])O[C]1[C];97.0649:C([C])([C][C]([C])[C])=O;177.1292:[C]([C]=[C][C])[C]1[C][C]C([C]C1([C])[C])=O;183.1496:[C]1([C])[C]C([C]C([C])([C])[C]1O[C][C])=O 208.14632988 CNP0003420 C13H20O2 93.0361:[C6H7O-2H]+;97.0649:[C6H10O-H]+;177.1292:[C12H17O]+;183.1496:[C11H17O2+H]+H+ UHFFFAOYSA VPOZXWNCEHPJQK 143.3042330046027 93.0361_366.3;97.0649_159.8;177.1292_143.2;183.1496_432.9 4 34 700 700_CNP0003420 0.8639218441161021 0.7254416930033976 InChI=1S/C13H20O2/c1-5-13(14)15-12-8-11(9(2)3)7-6-10(12)4/h6,11-12H,2,5,7-8H2,1,3-4H3 1060.0;1056.0;696.0;1091.0 2 97.0649:[C][C]=C([C])[C]([C])[O];101.0593:[C]([C])C(=O)O[C][C];177.1292:[C]1[C]=C([C])[C]([C][C]1C(=[C])[C])O[C][C];183.1496:[C]([C])C(=O)O[C]([C][C]C(=[C])[C])[C][C] 208.14632988 CNP0145869 C13H20O2 97.0649:[C6H9O]+;101.0593:[C5H8O2]+H+;177.1292:[C12H17O]+;183.1496:[C11H17O2+H]+H+ UHFFFAOYSA DFVXNZOMAOGTBL 142.37076466091958 97.0649_159.8;101.0593_199.8;177.1292_143.2;183.1496_432.9 4 34 700 700_CNP0145869 0.870549721641888 0.7235687634447032 InChI=1S/C13H20O2/c1-8(2)11-5-4-9(3)12-6-10(14)7-13(11,12)15/h6,8-9,11,15H,4-5,7H2,1-3H3 1508.0;1056.0;1592.0;1144.0;808.0 2 79.0209:C1([C]=[C][C][C]1)=O;93.0361:[C]([C])[C]=[C]C([C])=O;97.0649:[C]([C])([C])[C]=[C][C]=O;177.1292:[C]1[C][C]([C])C2=[C]C([C][C]2[C]1[C][C])=O;183.1496:[C]1[C][C]([C])[C]C([C][C]=O)([C]1[C][C])[O] 208.14632988 CNP0365023 C13H20O2 79.0209:[C5H2O]+H+;93.0361:[C6H7O-2H]+;97.0649:[C6H7O+H]+H+;177.1292:[C12H15O+H]+H+;183.1496:[C11H16O2+2H]+H+ UHFFFAOYSA XGWAKSLJEAVSMI 142.00319492237395 79.0209_173.2;93.0361_366.3;97.0649_159.8;177.1292_143.2;183.1496_432.9 5 34 700 700_CNP0365023 0.8761509921105182 0.7186335679890444 InChI=1S/C13H20O2/c1-8-12(15)5-4-11-6-10(9(2)14)7-13(8,11)3/h7-8,11-12,15H,4-6H2,1-3H3 1144.0;1592.0;1308.0;796.0 2 93.0361:C([C])(C([C][C])=[C])=O;97.0649:C([C])([C][C][C][C])=O;177.1292:[C][C][C]1[C]C(=[C]C1([C])[C][C])C([C])=O;183.1496:[C]([C])[C]([C]([C])[C]([C])[C]=[C]C([C])=O)[O] 208.14632988 CNP0293084 C13H20O2 93.0361:[C6H7O-2H]+;97.0649:[C6H8O]+H+;177.1292:[C12H18O-H]+;183.1496:[C11H17O2+H]+H+ UHFFFAOYSA GBUDXEBRIWMUIF 141.03464354526147 93.0361_366.3;97.0649_159.8;177.1292_143.2;183.1496_432.9 4 34 700 700_CNP0293084 0.8811811603958328 0.7174423435852892 InChI=1S/C13H20O2/c1-11(2)6-4-5-10-9-14-12(3)7-8-13(10,11)15-12/h5H,4,6-9H2,1-3H3 1060.0;1404.0;1404.0;808.0 2 97.0649:[C](=[C])[C]O[C]([C])[C];101.0593:[C][C]C([C])(O[C])[O];177.1292:[C]=1[C][C]C([C])([C])C2([C][C][C]([C])O2)[C]1;183.1496:[C]1[C]C2([C])O[C][C]C1(C([C])([C])[C])O2 208.14632988 CNP0156797 C13H20O2 97.0649:[C6H8O]+H+;101.0593:[C5H9O2]+;177.1292:[C12H18O-H]+;183.1496:[C11H17O2+H]+H+ UHFFFAOYSA AKKNWGRLXKHQDH 140.80086110501708 97.0649_159.8;101.0593_199.8;177.1292_143.2;183.1496_432.9 4 34 700 700_CNP0156797 0.8232693388890059 0.7168575668871313 InChI=1S/C13H20O2/c1-12(2)7-8-9(12)4-5-13(3)11(15-13)6-10(8)14/h8-9,11H,4-7H2,1-3H3 1144.0;1244.0;796.0;1068.0 2 93.0361:[C]1([C][C]([C])[C]1)[C]=O;97.0649:[C]([C])C1([C])[C]([C])O1;177.1292:[C]1[C][C]2[C]([C][C]2[C])C([C][C][C]1[C])=O;183.1496:[C]([C][C][C]([C])[C])C1([C])[C]([C][C]=O)O1 208.14632988 CNP0104239 C13H20O2 93.0361:[C6H7O-2H]+;97.0649:[C6H10O-H]+;177.1292:[C12H17O]+;183.1496:[C11H17O2+H]+H+ UHFFFAOYSA NETQOOYQUZAJCL 140.6860963948059 93.0361_366.3;97.0649_159.8;177.1292_143.2;183.1496_432.9 4 34 700 700_CNP0104239 0.8422057062197891 0.7138137310420235 InChI=1S/C13H20O2/c1-2-3-4-5-6-7-11-8-12(14)10-13(15)9-11/h8-10,14-15H,2-7H2,1H3 1772.0;1584.0;808.0;1572.0;808.0 2 79.0209:[c]([c])[c]c([c])[O];93.0361:[c]1[c][c][c]c([c]1)[O];97.0649:[C]([C])[C][c][c][c][O];177.1292:[C]([C])[C][C][C][C]c1[c][c][c]c([c]1)[O];183.1496:[C]([C])[C][C][C][C][c][c]c([c][c][O])[O] 208.14632988 CNP0275449 C13H20O2 79.0209:[C5H3O]+;93.0361:[C6H3O+H]+H+;97.0649:[C6H8O]+H+;177.1292:[C12H15O+H]+H+;183.1496:[C11H16O2+2H]+H+ UHFFFAOYSA QENPJKGENOZEEJ 140.08873172587408 79.0209_173.2;93.0361_366.3;97.0649_159.8;177.1292_143.2;183.1496_432.9 5 34 700 700_CNP0275449 0.8441770283906486 0.7080850963316743 InChI=1S/C13H20O2/c1-9(2)12(6-5-11(4)14)13-7-10(3)8-15-13/h7-9,12H,5-6H2,1-4H3 1324.0;796.0;896.0;1091.0 2 93.0361:c1([C])[c]c([C])o[c]1;97.0649:c1([C])[c]c([C])o[c]1;177.1292:[C]([C][C][C])[C]([C][C])c1[c]c([C])[c]o1;183.1496:[C]([C]C([C])=O)[C]([C]([C])[C])c([c])o[c] 208.14632988 CNP0173706 C13H20O2 93.0361:[C6H6O-H]+;97.0649:[C6H6O+2H]+H+;177.1292:[C12H17O]+;183.1496:[C11H17O2+H]+H+ UHFFFAOYSA NCBKUTILUODENZ 138.96446479713046 93.0361_366.3;97.0649_159.8;177.1292_143.2;183.1496_432.9 4 34 700 700_CNP0173706 0.8087654617415286 0.7025616038316369 InChI=1S/C13H20O2/c1-4-15-12(14)8-11-9-5-6-10(7-9)13(11,2)3/h8-10H,4-7H2,1-3H3 1144.0;1256.0;1156.0;1091.0 2 93.0361:[C](=[C][C]=O)[C]([C])[C];97.0649:[C](=[C][C]=O)[C]([C])[C];177.1292:[C]1[C][C]2[C][C]1C([C])([C])C2=[C][C]O[C];183.1496:[C]([C])OC([C]=[C]C([C])([C])[C][C][C])=O 208.14632988 CNP0048639 C13H20O2 93.0361:[C6H7O-2H]+;97.0649:[C6H7O+H]+H+;177.1292:[C12H17O]+;183.1496:[C11H17O2+H]+H+ UHFFFAOYSA MVNDEFFCMFRXKC 137.88045782811622 93.0361_366.3;97.0649_159.8;177.1292_143.2;183.1496_432.9 4 34 700 700_CNP0048639 0.8370889814149667 0.7013989693366717 InChI=1S/C13H20O2/c1-8(2)11-5-4-9(3)13(15)7-10(14)6-12(11)13/h6,8-9,11,15H,4-5,7H2,1-3H3 1508.0;1056.0;1592.0;1492.0;808.0 2 79.0209:C1([C]=[C][C][C]1)=O;97.0649:[C][C][C]([C])[C]([C])[O];101.0593:[C]([C])[C]([C][C]=O)[O];177.1292:[C]1[C][C]([C])[C]2[C]C([C]=C2[C]1[C][C])=O;183.1496:[C]1[C][C]([C])C([C][C]=O)([C][C]1[C][C])[O] 208.14632988 CNP0184417 C13H20O2 79.0209:[C5H2O]+H+;97.0649:[C6H11O-2H]+;101.0593:[C5H7O2+H]+H+;177.1292:[C12H15O+H]+H+;183.1496:[C11H16O2+2H]+H+ UHFFFAOYSA LSRLIQNNCDCOJG 137.65228626909806 79.0209_173.2;97.0649_159.8;101.0593_199.8;177.1292_143.2;183.1496_432.9 5 34 700 700_CNP0184417 0.8627561676681875 0.6989912662283896 InChI=1S/C13H20O2/c1-9(14)15-7-6-10-4-5-11-8-12(10)13(11,2)3/h4,11-12H,5-8H2,1-3H3 1060.0;1439.0;1060.0;1091.0 2 97.0649:[C]([C][C]=[C])O[C][C];101.0593:[C]([C][C])OC([C])=O;177.1292:[C]1[C]=C([C][C]O[C])[C]2[C][C]1C2([C])[C];183.1496:[C]([C][C][C]1[C][C]C1([C])[C])OC([C])=O 208.14632988 CNP0423822 C13H20O2 97.0649:[C6H8O]+H+;101.0593:[C5H7O2+H]+H+;177.1292:[C12H17O]+;183.1496:[C11H17O2+H]+H+ UHFFFAOYSA AWNOGHRWORTNEI 137.17976513348006 97.0649_159.8;101.0593_199.8;177.1292_143.2;183.1496_432.9 4 34 700 700_CNP0423822 0.8463261693429177 0.6959305813881599 InChI=1S/C13H20O2/c1-5-10(14)15-12-9-7-6-8(2)11(12)13(9,3)4/h6,9,11-12H,5,7H2,1-4H3 1060.0;1056.0;1492.0;1091.0 2 97.0649:[C]1([C]C([C])([C])[C]1)[O];101.0593:[C]([C])C(=O)O[C][C];177.1292:[C]1[C]=C([C])[C]2[C]([C]1C2([C])[C])O[C][C];183.1496:[C]([C])C(=O)O[C]1[C]C([C])([C])[C]1[C][C] 208.14632988 CNP0123041 C13H20O2 97.0649:[C6H9O]+;101.0593:[C5H7O2+H]+H+;177.1292:[C12H17O]+;183.1496:[C11H17O2+H]+H+ UHFFFAOYSA IRFLZVJYCZYXNP 136.57909378347048 97.0649_159.8;101.0593_199.8;177.1292_143.2;183.1496_432.9 4 34 700 700_CNP0123041 0.8420893471109928 0.6833113156443448 InChI=1S/C13H20O2/c1-10(2)6-5-9(14)12(4)11(3)7-8-13(10,12)15-11/h5-8H2,1-4H3 1404.0;1244.0;796.0;1068.0 2 93.0361:[C]1[C][C]2[C]([C])[C]1O2;97.0649:[C]([C][C]=O)[C]([C])[C];177.1292:[C]1[C]C(C2([C])[C]([C])[C][C][C]2[C]1[C])=O;183.1496:[C]([C]C([C]([C])C([C])([C])[O])=O)[C]([C])[C] 208.14632988 CNP0340681 C13H20O2 93.0361:[C6H7O-2H]+;97.0649:[C6H10O-H]+;177.1292:[C12H17O]+;183.1496:[C11H18O2]+H+ UHFFFAOYSA ISABMWNDKIGJCM 134.10251361068202 93.0361_366.3;97.0649_159.8;177.1292_143.2;183.1496_432.9 4 34 700 700_CNP0340681 0.8205202760199696 0.670949840933897 InChI=1S/C13H20O2/c1-9(2)12-5-6-13(4,15-12)11-7-10(3)14-8-11/h7-9,12H,5-6H2,1-4H3 1455.0;1056.0;1244.0;1068.0 2 93.0361:[c]1[c]c([c]o1)[C][C];97.0649:[C]([C])([C])[C]O[C][C];177.1292:[C]([C][C][C][C])[C]([C])c1[c]c([C])o[c]1;183.1496:[C]1[C][C]([C]([C])[C])OC1([C])c([c])[c]o 208.14632988 CNP0174253 C13H20O2 93.0361:[C6H5O]+;97.0649:[C6H11O-2H]+;177.1292:[C12H17O]+;183.1496:[C11H17O2+H]+H+ UHFFFAOYSA YMGVCVXPMGCDBS 131.67652593470925 93.0361_366.3;97.0649_159.8;177.1292_143.2;183.1496_432.9 4 34 700 700_CNP0174253 0.8087985018237015 0.6420029094795432 InChI=1S/C13H20O2/c1-3-4-5-6-7-8-9-10-11-12-13(14)15-2/h4-5,7-8,10-11H,3,6,9,12H2,1-2H3 908.0;1072.0;1091.0;448.0;360.0 2 79.0209:[C]([C])=[C][C][C]=O;93.0361:[C]([C])[C]=[C][C][C]=O;97.0649:[C]([C])=[C][C][C]O[C];101.0593:[C](=[C])[C]C(=O)O[C];177.1292:[C]([C])[C]=[C][C][C]=[C][C][C]=[C][C][C]=O 208.14632988 CNP0017601 C13H20O2 79.0209:[C5H5O-2H]+;93.0361:[C6H6O-H]+;97.0649:[C6H9O]+;101.0593:[C5H7O2+H]+H+;177.1292:[C12H16O]+H+ UHFFFAOYSA GWMOXKKOTKUURW 125.99557761661434 79.0209_173.2;93.0361_366.3;97.0649_159.8;101.0593_199.8;177.1292_143.2 5 34 700 700_CNP0017601 0.7774800311185788 0.6323071729769235 InChI=1S/C13H20O2/c1-9-7-11(14)8-12(3,4)13(9)6-5-10(2)15-13/h7,10H,5-6,8H2,1-4H3 1060.0;960.0;1068.0 2 97.0649:C([C])([C][C]([C])[C])=O;177.1292:[C]([C][C][C])[C]1[C]=[C]C([C]C1([C])[C])=O;183.1496:[C]1[C][C]([C])O[C]1C([C])([C])[C]C([C])=O 208.14632988 CNP0282323 C13H20O2 97.0649:[C6H9O]+;177.1292:[C12H17O]+;183.1496:[C11H17O2+H]+H+ UHFFFAOYSA AXQMCYYCOKLZPP 124.09275147201572 97.0649_159.8;177.1292_143.2;183.1496_432.9 3 34 700 700_CNP0282323 0.8436347026007508 0.6239918354075583 InChI=1S/C13H20O2/c14-11-9-4-3-5-10(11)13-7-2-1-6-12(13,8-9)15-13/h9-11,14H,1-8H2 1404.0;696.0;796.0 2 97.0649:[C]1[C][C][C]2[C]([C]1)O2;177.1292:[C]1[C][C]C23[C][C][C][C][C][C]C2([C]1)O3;183.1496:[C]([C])[C][C]([C]1[C][C][C][C]([C])[C]1[O])[O] 208.14632988 CNP0370971 C13H20O2 97.0649:[C6H8O]+H+;177.1292:[C12H18O-H]+;183.1496:[C11H18O2]+H+ UHFFFAOYSA OCNPBDJCVJYMKL 122.46083400768734 97.0649_159.8;177.1292_143.2;183.1496_432.9 3 34 700 700_CNP0370971 0.7550017933252391 0.6079819043837181 InChI=1S/C13H20O2/c1-11(2)6-5-7-12(3)8(11)9(14)13(4)10(12)15-13/h8,10H,5-7H2,1-4H3 1144.0;1392.0;1068.0 2 97.0649:[C]([C])([C])[C]1[C]([C])O1;177.1292:[C]1[C][C]C2([C])[C](C([C]([C])[C]2)=O)[C]1[C];183.1496:[C]([C][C])C([C])([C])[C]C(C1([C])[C]O1)=O 208.14632988 CNP0343774 C13H20O2 97.0649:[C6H9O]+;177.1292:[C12H17O]+;183.1496:[C11H17O2+H]+H+ UHFFFAOYSA ZXSSUMLXDZDERL 119.31882253520637 97.0649_159.8;177.1292_143.2;183.1496_432.9 3 34 700 700_CNP0343774 0.7708829171112139 0.5905214468820724 InChI=1S/C13H20O2/c1-13(2)10-4-3-9(7-10)11(13)8-12-14-5-6-15-12/h8-10,12H,3-7H2,1-2H3 1492.0;1416.0;808.0 2 97.0649:[C](=[C][C][O])[C]([C])[C];177.1292:[C]1[C][C]2[C][C]1C([C])([C])C2=[C][C]O[C];183.1496:[C]([C])([C])C([C])([C])[C]=[C][C](O[C])O[C] 208.14632988 CNP0068469 C13H20O2 97.0649:[C6H8O]+H+;177.1292:[C12H18O-H]+;183.1496:[C11H17O2+H]+H+ UHFFFAOYSA YUBWRTQDLRVKLJ 115.89213957803152 97.0649_159.8;177.1292_143.2;183.1496_432.9 3 34 700 700_CNP0068469 0.7431324232959163 0.5882378873583908 InChI=1S/C13H20O2/c14-12-9-4-3-6-11(12)13(15)7-2-1-5-10(13)8-9/h9-11,15H,1-8H2 1492.0;696.0;1056.0 2 97.0649:[C]1[C][C][C]C([C]1)=O;177.1292:[C]1[C][C][C]2C([C]1[C][C]([C])[C]2[C][C])=O;183.1496:[C]([C])[C]([C])C([C][C])([C]([C][C])[C]=O)[O] 208.14632988 CNP0362463 C13H20O2 97.0649:[C6H8O]+H+;177.1292:[C12H16O]+H+;183.1496:[C11H17O2+H]+H+ UHFFFAOYSA PDLKQXJZJXLNBA 115.44398210559665 97.0649_159.8;177.1292_143.2;183.1496_432.9 3 34 700 700_CNP0362463 0.7396911108686481 0.5776028455748661 InChI=1S/C13H20O2/c1-3-10-14-12(2)15-11-9-13-7-5-4-6-8-13/h4-8,12H,3,9-11H2,1-2H3 1224.0;1784.0;1584.0;796.0 2 93.0361:[c]([c])c([c])[C][C][O];97.0649:[C]([C][c][c])O[C][C];101.0593:[C]([C])O[C]([C])O[C];183.1496:[C]([C])[C]O[C]([C])O[C][C]c([c][c])[c] 208.14632988 CNP0053733 C13H20O2 93.0361:[C6H7O-2H]+;97.0649:[C6H9O]+;101.0593:[C5H10O2-H]+;183.1496:[C11H18O2]+H+ UHFFFAOYSA FMYCPRQGKSONCP 113.35681363220404 93.0361_366.3;97.0649_159.8;101.0593_199.8;183.1496_432.9 4 34 700 700_CNP0053733 0.7852679694088088 0.5772524516339993 InChI=1S/C9H16N6/c1-2-8-9(13-6(10)12-8)4-3-5-15(9)7(11)14-8/h2-5H2,1H3,(H2,11,14)(H3,10,12,13) 1263.0;710.0;1263.0 2 70.0651:[C]([C][C])[C][N];97.0649:[C]([C][C])[C][N][C]=[N];183.1496:[C]([C])C1(C2([C][C][C]N2C(=[N])[N]1)[N])[N] 208.143644512 CNP0434770 C9H16N6 70.0651:[C4H7N]+H+;97.0649:[C5H8N2]+H+;183.1496:[C8H15N5+H]+H+ UHFFFAOYSA UXVCMBXACNBHPH 113.28804745323352 70.0651_432.9;97.0649_159.8;183.1496_432.9 3 34 700 700_CNP0434770 0.7043285036648782 0.5485715563728999 InChI=1S/C13H20O2/c1-5-15-11(14)9-8-13(4)7-6-10(9)12(13,2)3/h8,10H,5-7H2,1-4H3 1144.0;1091.0 2 177.1292:[C]1[C][C]2C(=[C]C1([C])C2([C])[C])[C]O[C];183.1496:[C]([C])OC(C(=[C])[C]([C][C])[C]([C])[C])=O 208.14632988 CNP0352084 C13H20O2 177.1292:[C12H17O]+;183.1496:[C11H17O2+H]+H+ UHFFFAOYSA NHDHCHLKPRUOLN 107.65930977677448 177.1292_143.2;183.1496_432.9 2 34 700 700_CNP0352084 0.779979873091582 0.4437663829722995 InChI=1S/C13H20O2/c1-10(2)6-5-7-12(14)9-13(15)8-11(3)4/h9-11,15H,6,8H2,1-4H3 960.0;796.0;896.0;808.0 2 79.0209:[C]C#CC([C])=O;93.0361:[C](C#C[C]=O)[C][C];97.0649:[C](C#C[C]=O)[C][C];177.1292:[C](C#CC([C]=[C][C][C]([C])[C])=O)[C][C] 208.14632988 CNP0340986 C13H20O2 79.0209:[C5H3O]+;93.0361:[C6H6O-H]+;97.0649:[C6H6O+2H]+H+;177.1292:[C12H15O+H]+H+ UHFFFAOYSA KVXQNMRFYGZVPU 87.09088529638848 79.0209_173.2;93.0361_366.3;97.0649_159.8;177.1292_143.2 4 34 700 700_CNP0340986 0.643778029986676 0.3979216985428508 InChI=1S/C13H20O2/c1-9-7-13(3,4)8-11(12(9)15)6-5-10(2)14/h5-6,9,11H,7-8H2,1-4H3 1244.0;1244.0;696.0;1091.0 2 79.0209:[C](=[C][C]=O)[C][C];93.0361:[C](=[C])[C]C([C][C])=O;97.0649:[C](=[C]C([C])=O)[C][C];177.1292:[C](=[C][C][C])[C]1[C]C([C])([C])[C][C]C1=O 208.14632988 CNP0278462 C13H20O2 79.0209:[C5H5O-2H]+;93.0361:[C6H7O-2H]+;97.0649:[C6H8O]+H+;177.1292:[C12H17O]+ UHFFFAOYSA JWDKMWGLQKDKBL 78.09368698147361 79.0209_173.2;93.0361_366.3;97.0649_159.8;177.1292_143.2 4 34 700 700_CNP0278462 0.7034308123100771 0.3880963830725039 InChI=1S/C13H20O2/c1-10(2)8-13(15)9-11(3)6-5-7-12(4)14/h6,8H,5,7,9H2,1-4H3 1160.0;348.0;1091.0 2 93.0361:C([C])(=[C])[C]C([C])=O;97.0649:C([C])([C])=[C]C([C])=O;177.1292:[C]([C][C][C][C])=C([C])[C]C([C]=[C][C])=O 208.14632988 CNP0179349 C13H20O2 93.0361:[C6H7O-2H]+;97.0649:[C6H9O]+;177.1292:[C12H17O]+ UHFFFAOYSA NUIWGACHQJGHHS 76.16543045853138 93.0361_366.3;97.0649_159.8;177.1292_143.2 3 34 700 700_CNP0179349 0.6662783682025837 0.3494532301384329 InChI=1S/C13H20O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h5-6,9,12H,7-8H2,1-4H3 1244.0;796.0;1091.0 2 93.0361:[C](=[C]C([C])=O)[C][C];97.0649:C([C])([C][C]([C])[C])=O;177.1292:[C](=[C][C][C])[C]1[C][C]C([C]C1([C])[C])=O 208.14632988 CNP0133015 C13H20O2 93.0361:[C6H7O-2H]+;97.0649:[C6H10O-H]+;177.1292:[C12H17O]+ UHFFFAOYSA LFINYQLDKKVZCA 68.5815608171889 93.0361_366.3;97.0649_159.8;177.1292_143.2 3 34 700 700_CNP0133015 0.6858126029797328 0.2627477178247084 InChI=1S/C13H20O2/c1-10(2)13(8-6-12(4)15)7-5-11(3)9-14/h5-6,8-10,13H,7H2,1-4H3 696.0;1091.0 2 97.0649:[C](=[C]C([C])=O)[C][C];177.1292:[C]([C]=C([C])[C])[C]([C]=[C]C([C])=O)[C][C] 208.14632988 CNP0358295 C13H20O2 97.0649:[C6H8O]+H+;177.1292:[C12H17O]+ UHFFFAOYSA FPHKZXINTNYLBB 51.56526549328076 97.0649_159.8;177.1292_143.2 2 34 700 700_CNP0358295 0.5742315219387426 1.0 InChI=1S/C9H5NO5/c11-8-5-3-1-2-4-6(5)15-9(12)7(8)10(13)14/h1-4,11H/p-1 2284.0;1532.0;1729.0;1584.0;1684.0;1729.0;2132.0;1224.0;1629.0 2 91.0556:[c]1[c][c]c([c][c]1)[c];118.9682:c1([c])[c]oc([c]c1[O-])=O;120.9795:c([c])([c])c([c]N(=O)=O)[O-];123.0151:c1([c])[c]oc([c]c1[O-])=O;137.0122:[c]([c])c1[c]c([c]c(=O)o1)[O-];138.9923:[c]1[c][c]c(c(=O)o1)N(=O)=O;153.0072:c1([c])[c]oc(c([c]1)N(=O)=O)=O;166.9874:c1([c])[c]oc(c(c1[O-])N(=O)=O)=O;183.0175:[c]([c])[c][c]oc(c([c][O-])N(=O)=O)=O 206.00949580791 CNP0313937 C9H4NO5- 91.0556:[C7H4+2H]+H+;118.9682:[C6HO3-2H]+;120.9795:[C5HNO3-2H]+;123.0151:[C6HO3+H]+H+;137.0122:[C7H2O3+2H]+H+;138.9923:[C5NO4]+H+;153.0072:[C6HNO4+H]+H+;166.9874:[C6HNO5]+;183.0175:[C7H3NO5+H]+H+ UHFFFAOYSA NZQAQAUWFHMVEM 157.15765337887888 91.0556_88.8;118.9682_111.0;120.9795_179.8;123.0151_111.0;137.0122_93.2;138.9923_153.2;153.0072_95.5;166.9874_113.2;183.0175_164.3 9 36 961 961_CNP0313937 1.0 0.846150930895025 InChI=1S/C6H8Cl2N4/c1-3(2)9-6-11-4(7)10-5(8)12-6/h3H,1-2H3,(H,9,10,11,12) 1115.0;1423.0;305.0 2 84.9594:Cl[c]nc=[N];98.9598:Clc([n])nc=[N];162.9593:Clc1nc(Cl)nc(=[N])n1 206.012601616 CNP0229735 C6H8Cl2N4 84.9594:[C2ClN2-2H]+;98.9598:[C2ClN3-2H]+;162.9593:[C3HCl2N4]+ UHFFFAOYSA JDAPQMINSZDTBM 132.97909470381603 84.9594_510.6;98.9598_999.0;162.9593_244.2 3 36 961 961_CNP0229735 0.8696077092729558 0.4086493423173716 InChI=1S/C5H7N2O5P/c8-4-1-3(2-13(10,11)12)6-5(9)7-4/h1H,2H2,(H2,10,11,12)(H2,6,7,8,9) 1969.0;1760.0;1560.0;1325.0 2 100.958:[c]([C][P]([O])=O)[n];102.9712:[c]([C][P]([O])=O)[n];123.0151:[c]([C]P([O])([O])=O)[n];137.0122:[c]([C]P([O])[O])n[c][O] 206.009257954 CNP0104356 C5H7N2O5P 100.958:[C2H2NO2P-2H]+;102.9712:[C2H2NO2P]+;123.0151:[C2H4NO3P+H]+H+;137.0122:[C3H5NO3P+2H]+H+ UHFFFAOYSA IBWBMIQZXYWJBU 64.22237169342031 100.958_421.8;102.9712_266.4;123.0151_111.0;137.0122_93.2 4 36 961 961_CNP0104356 0.6121423534205187 1.0 InChI=1S/C16H30O3/c17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(18)19/h1,3,17H,2,4-15H2,(H,18,19) 696.0;808.0;796.0;808.0;448.0;796.0;696.0;808.0;896.0;696.0;696.0;696.0;808.0;896.0;696.0;696.0;712.0;896.0;696.0;972.0;348.0;896.0;696.0;896.0;708.0;908.0;708.0;348.0 2 55.0539:[C](=[C])[C][C];57.0327:[C]([C])[C]=O;67.0552:[C](=[C])[C][C][C];71.0488:[C]([C])[C][C]=O;75.044:[C]([C])C(=O)[O];81.0699:[C](=[C])[C][C][C][C];83.0857:[C](=[C])[C][C][C][C];85.0655:[C]([C])[C][C][C]=O;93.0694:[C](=[C])[C][C][C][C][C];95.0855:[C](=[C])[C][C][C][C][C];96.0886:[C](=[C])[C][C][C][C][C];97.1016:[C]([C])[C][C][C][C][C];99.0806:[C]([C])[C][C][C][C]=O;107.0853:[C][C]=[C][C][C][C][C][C];109.1015:[C][C]=[C][C][C][C][C][C];111.1162:[C]([C]=[C])[C][C][C][C][C];113.0964:[C]([C])[C][C][C][C][C][O];121.1023:[C]([C]=[C])[C][C][C][C][C][C];137.1323:[C]([C]=[C][C])[C][C][C][C][C][C];139.1124:[C]([C])[C][C][C][C][C][C][C]=O;141.1268:[C][C]=[C][C][C][C][C][C][C][O];149.1314:[C]([C]=[C][C][C])[C][C][C][C][C][C];151.145:[C]([C]=[C][C][C])[C][C][C][C][C][C];163.1496:[C]([C]=[C][C][C][C])[C][C][C][C][C][C];165.1264:[C]([C]=[C][C])[C][C][C][C][C][C][C]=O;191.1428:[C]([C]=[C][C][C][C])[C][C][C][C][C][C][C]=O;207.2103:[C]([C]=[C][C][C][C][C][C][C])[C][C][C][C][C][C];225.2213:[C]([C]=[C][C][C][C][C][C][C][O])[C][C][C][C][C][C] 270.21949482 CNP0277312 C16H30O3 55.0539:[C4H6]+H+;57.0327:[C3H3O+H]+H+;67.0552:[C5H8-H]+;71.0488:[C4H5O+H]+H+;75.044:[C3H5O2+H]+H+;81.0699:[C6H10-H]+;83.0857:[C6H10]+H+;85.0655:[C5H7O+H]+H+;93.0694:[C7H11-2H]+;95.0855:[C7H11]+;96.0886:[C7H11]+H+;97.1016:[C7H13]+;99.0806:[C6H9O+H]+H+;107.0853:[C8H13-2H]+;109.1015:[C8H13]+;111.1162:[C8H14]+H+;113.0964:[C7H14O-H]+;121.1023:[C9H15-2H]+;137.1323:[C10H17]+;139.1124:[C9H14O]+H+;141.1268:[C9H17O]+;149.1314:[C11H19-2H]+;151.145:[C11H19]+;163.1496:[C12H21-2H]+;165.1264:[C11H17O]+;191.1428:[C13H21O-2H]+;207.2103:[C15H26]+H+;225.2213:[C15H28O]+H+ UHFFFAOYSA RPQJFAIEPUKQHK 645.7057008582183 55.0539_259.7;57.0327_223.8;67.0552_159.8;71.0488_519.5;75.044_175.8;81.0699_719.3;83.0857_307.7;85.0655_199.8;93.0694_283.7;95.0855_999.0;96.0886_187.8;97.1016_559.4;99.0806_679.3;107.0853_203.8;109.1015_519.5;111.1162_395.6;113.0964_207.8;121.1023_559.4;137.1323_375.6;139.1124_363.6;141.1268_171.8;149.1314_287.7;151.145_207.8;163.1496_271.7;165.1264_327.7;191.1428_227.8;207.2103_439.6;225.2213_219.8 28 63 1089 1089_CNP0277312 1.0 0.9962536173597464 InChI=1S/C16H30O3/c17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(18)19/h9,11,17H,1-8,10,12-15H2,(H,18,19) 696.0;712.0;696.0;348.0;448.0;896.0;696.0;696.0;348.0;896.0;696.0;696.0;696.0;348.0;896.0;696.0;696.0;348.0;896.0;696.0;708.0;348.0;896.0;696.0;896.0;908.0;708.0;348.0 2 55.0539:[C]([C])[C]=[C];57.0327:[C]([C])[C][O];67.0552:[C]([C])[C]=[C][C];71.0488:[C](=[C])[C][C][O];75.044:[C]([C])C(=O)[O];79.053:[C]([C])[C][C]=[C][C];81.0699:[C]([C])[C][C]=[C][C];83.0857:[C]([C])[C][C][C]=[C];85.0655:[C]([C])=[C][C][C][O];93.0694:[C]([C])[C][C][C]=[C][C];95.0855:[C]([C])[C][C][C]=[C][C];96.0886:[C]([C])[C][C][C]=[C][C];97.1016:[C]([C])[C][C][C][C][C];99.0806:[C]([C])[C]=[C][C][C][O];107.0853:[C][C][C][C][C][C]=[C][C];109.1015:[C][C][C][C][C][C]=[C][C];111.1162:[C]([C])[C][C][C][C][C][C];113.0964:[C]([C])[C][C]=[C][C][C][O];121.1023:[C]([C][C][C][C][C]=[C][C])[C];137.1323:[C]([C][C][C][C][C]=[C][C])[C][C];139.1124:[C]([C])[C][C][C][C][C][C][C]=O;141.1268:[C][C][C][C][C][C]=[C][C][C][O];149.1314:[C]([C][C][C][C][C]=[C][C])[C][C][C];151.145:[C]([C][C][C][C][C]=[C][C])[C][C][C];163.1496:[C]([C][C][C][C][C]=[C][C])[C][C][C][C];165.1264:[C]([C][C][C])[C][C][C][C][C][C][C]=O;207.2103:[C]([C][C][C][C][C]=[C][C][C])[C][C][C][C][C][C];225.2213:[C]([C][C][C][C][C]=[C][C][C][O])[C][C][C][C][C][C] 270.21949482 CNP0181497 C16H30O3 55.0539:[C4H6]+H+;57.0327:[C3H6O-H]+;67.0552:[C5H7]+;71.0488:[C4H7O]+;75.044:[C3H5O2+H]+H+;79.053:[C6H9-2H]+;81.0699:[C6H9]+;83.0857:[C6H10]+H+;85.0655:[C5H9O]+;93.0694:[C7H11-2H]+;95.0855:[C7H11]+;96.0886:[C7H11]+H+;97.1016:[C7H13]+;99.0806:[C6H11O]+;107.0853:[C8H13-2H]+;109.1015:[C8H13]+;111.1162:[C8H15]+;113.0964:[C7H13O]+;121.1023:[C9H15-2H]+;137.1323:[C10H17]+;139.1124:[C9H15O]+;141.1268:[C9H17O]+;149.1314:[C11H19-2H]+;151.145:[C11H19]+;163.1496:[C12H21-2H]+;165.1264:[C11H19O-2H]+;207.2103:[C15H26]+H+;225.2213:[C15H28O]+H+ UHFFFAOYSA KSVKDCZFMSPDOL 643.2866402298104 55.0539_259.7;57.0327_223.8;67.0552_159.8;71.0488_519.5;75.044_175.8;79.053_227.8;81.0699_719.3;83.0857_307.7;85.0655_199.8;93.0694_283.7;95.0855_999.0;96.0886_187.8;97.1016_559.4;99.0806_679.3;107.0853_203.8;109.1015_519.5;111.1162_395.6;113.0964_207.8;121.1023_559.4;137.1323_375.6;139.1124_363.6;141.1268_171.8;149.1314_287.7;151.145_207.8;163.1496_271.7;165.1264_327.7;207.2103_439.6;225.2213_219.8 28 63 1089 1089_CNP0181497 0.9365210401578151 0.986541472658898 InChI=1S/C16H30O3/c17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(18)19/h2,4,17H,1,3,5-15H2,(H,18,19) 696.0;808.0;796.0;808.0;448.0;796.0;696.0;808.0;896.0;696.0;696.0;696.0;808.0;896.0;696.0;696.0;1172.0;896.0;696.0;808.0;712.0;896.0;696.0;896.0;708.0;908.0;708.0;348.0 2 55.0539:[C](=[C])[C][C];57.0327:[C]([C])[C]=O;67.0552:[C](=[C])[C][C][C];71.0488:[C]([C])[C][C]=O;75.044:[C]([C])C(=O)[O];81.0699:[C](=[C])[C][C][C][C];83.0857:[C](=[C])[C][C][C][C];85.0655:[C]([C])[C][C][C]=O;93.0694:[C](=[C])[C][C][C][C][C];95.0855:[C](=[C])[C][C][C][C][C];96.0886:[C](=[C])[C][C][C][C][C];97.1016:[C]([C])[C][C][C][C][C];99.0806:[C]([C])[C][C][C][C]=O;107.0853:[C]([C])=[C][C][C][C][C][C];109.1015:[C]([C])=[C][C][C][C][C][C];111.1162:[C]([C][C])=[C][C][C][C][C];113.0964:[C]([C])[C][C][C][C][C]=O;121.1023:[C]([C][C])=[C][C][C][C][C][C];137.1323:[C]([C][C][C])=[C][C][C][C][C][C];139.1124:[C]([C])=[C][C][C][C][C][C][C]=O;141.1268:[C][C][C][C][C][C][C][C][C][O];149.1314:[C]([C][C][C][C])=[C][C][C][C][C][C];151.145:[C]([C][C][C][C])=[C][C][C][C][C][C];163.1496:[C]([C][C][C][C][C])=[C][C][C][C][C][C];165.1264:[C]([C][C][C])=[C][C][C][C][C][C][C]=O;191.1428:[C]([C][C][C][C][C])=[C][C][C][C][C][C][C]=O;207.2103:[C]([C][C][C][C][C][C][C][C])=[C][C][C][C][C][C];225.2213:[C]([C][C][C][C][C][C][C][C][O])=[C][C][C][C][C][C] 270.21949482 CNP0407336 C16H30O3 55.0539:[C4H6]+H+;57.0327:[C3H3O+H]+H+;67.0552:[C5H8-H]+;71.0488:[C4H5O+H]+H+;75.044:[C3H5O2+H]+H+;81.0699:[C6H10-H]+;83.0857:[C6H10]+H+;85.0655:[C5H7O+H]+H+;93.0694:[C7H11-2H]+;95.0855:[C7H11]+;96.0886:[C7H11]+H+;97.1016:[C7H13]+;99.0806:[C6H9O+H]+H+;107.0853:[C8H13-2H]+;109.1015:[C8H13]+;111.1162:[C8H14]+H+;113.0964:[C7H10O+2H]+H+;121.1023:[C9H15-2H]+;137.1323:[C10H17]+;139.1124:[C9H13O+H]+H+;141.1268:[C9H18O-H]+;149.1314:[C11H19-2H]+;151.145:[C11H19]+;163.1496:[C12H21-2H]+;165.1264:[C11H17O]+;191.1428:[C13H21O-2H]+;207.2103:[C15H26]+H+;225.2213:[C15H28O]+H+ UHFFFAOYSA MKIFOPBVDBXRTO 637.0154530289125 55.0539_259.7;57.0327_223.8;67.0552_159.8;71.0488_519.5;75.044_175.8;81.0699_719.3;83.0857_307.7;85.0655_199.8;93.0694_283.7;95.0855_999.0;96.0886_187.8;97.1016_559.4;99.0806_679.3;107.0853_203.8;109.1015_519.5;111.1162_395.6;113.0964_207.8;121.1023_559.4;137.1323_375.6;139.1124_363.6;141.1268_171.8;149.1314_287.7;151.145_207.8;163.1496_271.7;165.1264_327.7;191.1428_227.8;207.2103_439.6;225.2213_219.8 28 63 1089 1089_CNP0407336 0.9950032902054271 0.9250057496957744 InChI=1S/C16H30O3/c1-2-3-4-9-12-15(17)13-10-7-5-6-8-11-14-16(18)19/h10,13,15,17H,2-9,11-12,14H2,1H3,(H,18,19) 696.0;696.0;796.0;696.0;448.0;796.0;696.0;696.0;796.0;696.0;696.0;696.0;796.0;696.0;896.0;696.0;908.0;708.0;696.0;348.0;908.0;708.0;908.0;896.0;708.0;348.0 2 55.0539:[C]([C])[C][C];57.0327:[C](=[C])[C][O];67.0552:[C][C][C][C]=[C];71.0488:[C]([C])=[C][C][O];75.044:[C]([C])C(=O)[O];81.0699:[C]([C][C][C]=[C])[C];83.0857:[C]([C][C])[C][C][C];85.0655:[C]([C])[C]=[C][C][O];95.0855:[C]([C][C][C]=[C])[C][C];96.0886:[C]([C][C][C]=[C])[C][C];97.1016:[C]([C][C][C]=[C])[C][C];99.0806:[C]([C])[C][C]([C]=[C])[O];107.0853:[C]([C][C][C]=[C])[C][C][C];109.1015:[C]([C][C][C]=[C])[C][C][C];111.1162:[C]([C][C][C]=[C])[C][C][C];113.0964:[C]([C])[C][C][C]([C]=[C])[O];121.1023:[C]([C])[C][C][C][C][C][C]=[C];137.1323:[C]([C])[C][C][C][C][C][C]=[C][C];139.1124:[C]([C][C][C]=[C][C][O])[C][C][C];141.1268:[C]([C])[C][C][C][C][C]([C]=[C])[O];149.1314:[C]([C])[C][C][C][C][C][C]=[C][C][C];151.145:[C]([C])[C][C][C][C][C][C]=[C][C][C];163.1496:[C]([C])[C][C][C][C][C][C]=[C][C][C][C];165.1264:[C]([C][C][C]=[C][C]([C][C])[O])[C][C][C];207.2103:[C]([C])[C][C][C][C][C][C]=[C][C][C][C][C][C][C];225.2213:[C]([C])[C][C][C][C][C]([C]=[C][C][C][C][C][C][C])[O] 270.21949482 CNP0202361 C16H30O3 55.0539:[C4H7]+;57.0327:[C3H4O]+H+;67.0552:[C5H8-H]+;71.0488:[C4H6O]+H+;75.044:[C3H5O2+H]+H+;81.0699:[C6H10-H]+;83.0857:[C6H11]+;85.0655:[C5H8O]+H+;95.0855:[C7H12-H]+;96.0886:[C7H12]+;97.1016:[C7H12]+H+;99.0806:[C6H10O]+H+;107.0853:[C8H12-H]+;109.1015:[C8H12]+H+;111.1162:[C8H12+2H]+H+;113.0964:[C7H12O]+H+;121.1023:[C9H15-2H]+;137.1323:[C10H17]+;139.1124:[C9H15O]+;141.1268:[C9H17O]+;149.1314:[C11H19-2H]+;151.145:[C11H19]+;163.1496:[C12H21-2H]+;165.1264:[C11H19O-2H]+;207.2103:[C15H26]+H+;225.2213:[C15H28O]+H+ UHFFFAOYSA VCPKWAKPXRBLTL 597.2814859051916 55.0539_259.7;57.0327_223.8;67.0552_159.8;71.0488_519.5;75.044_175.8;81.0699_719.3;83.0857_307.7;85.0655_199.8;95.0855_999.0;96.0886_187.8;97.1016_559.4;99.0806_679.3;107.0853_203.8;109.1015_519.5;111.1162_395.6;113.0964_207.8;121.1023_559.4;137.1323_375.6;139.1124_363.6;141.1268_171.8;149.1314_287.7;151.145_207.8;163.1496_271.7;165.1264_327.7;207.2103_439.6;225.2213_219.8 26 63 1089 1089_CNP0202361 0.8976591862215025 0.8691674183171366 InChI=1S/C16H30O3/c1-2-3-4-6-9-12-15(17)13-10-7-5-8-11-14-16(18)19/h10,13,15,17H,2-9,11-12,14H2,1H3,(H,18,19) 696.0;696.0;796.0;696.0;448.0;796.0;696.0;696.0;796.0;696.0;796.0;896.0;696.0;808.0;708.0;696.0;708.0;696.0;696.0;908.0;708.0;908.0;896.0;708.0;348.0 2 55.0539:[C]([C])[C][C];57.0327:[C](=[C])[C][O];67.0552:[C]([C][C])[C]=[C];71.0488:[C]([C])=[C][C][O];75.044:[C]([C])C(=O)[O];81.0699:[C]([C][C][C])[C]=[C];83.0857:[C]([C][C][C])[C]=[C];85.0655:[C]([C])=[C][C]([C])[O];93.0694:[C]([C][C][C][C])[C]=[C];95.0855:[C]([C][C][C][C])[C]=[C];96.0886:[C]([C][C][C][C])[C]=[C];97.1016:[C]([C][C][C][C])[C]=[C];99.0806:[C]([C])[C][C]([C]=[C])[O];109.1015:[C]([C])[C][C][C][C][C][C];111.1162:[C]([C])[C][C][C][C][C][C];113.0964:[C]([C])[C][C][C]([C]=[C])[O];137.1323:[C]([C])[C][C][C][C][C][C][C]=[C];139.1124:[C]([C][C][C][C])[C]=[C][C]([C])[O];141.1268:[C]([C])[C][C][C][C][C]([C]=[C])[O];149.1314:[C]([C])[C][C][C][C][C][C][C]=[C][C];151.145:[C]([C])[C][C][C][C][C][C][C]=[C][C];163.1496:[C]([C])[C][C][C][C][C][C][C]=[C][C][C];165.1264:[C]([C][C][C][C])[C]=[C][C]([C][C][C])[O];207.2103:[C]([C])[C][C][C][C][C][C][C]=[C][C][C][C][C][C];225.2213:[C]([C])[C][C][C][C][C][C]([C]=[C][C][C][C][C][C])[O] 270.21949482 CNP0191645 C16H30O3 55.0539:[C4H7]+;57.0327:[C3H4O]+H+;67.0552:[C5H8-H]+;71.0488:[C4H6O]+H+;75.044:[C3H5O2+H]+H+;81.0699:[C6H10-H]+;83.0857:[C6H10]+H+;85.0655:[C5H8O]+H+;93.0694:[C7H10-H]+;95.0855:[C7H10]+H+;96.0886:[C7H10+H]+H+;97.1016:[C7H10+2H]+H+;99.0806:[C6H10O]+H+;109.1015:[C8H14-H]+;111.1162:[C8H14]+H+;113.0964:[C7H12O]+H+;137.1323:[C10H17]+;139.1124:[C9H15O]+;141.1268:[C9H16O]+H+;149.1314:[C11H19-2H]+;151.145:[C11H19]+;163.1496:[C12H21-2H]+;165.1264:[C11H19O-2H]+;207.2103:[C15H26]+H+;225.2213:[C15H28O]+H+ UHFFFAOYSA ACEMCBZWGKLMMU 561.2263570075949 55.0539_259.7;57.0327_223.8;67.0552_159.8;71.0488_519.5;75.044_175.8;81.0699_719.3;83.0857_307.7;85.0655_199.8;93.0694_283.7;95.0855_999.0;96.0886_187.8;97.1016_559.4;99.0806_679.3;109.1015_519.5;111.1162_395.6;113.0964_207.8;137.1323_375.6;139.1124_363.6;141.1268_171.8;149.1314_287.7;151.145_207.8;163.1496_271.7;165.1264_327.7;207.2103_439.6;225.2213_219.8 25 63 1089 1089_CNP0191645 0.8769282451429614 0.7449539262865676 InChI=1S/C16H30O3/c1-2-3-9-12-15(17)13-10-7-5-4-6-8-11-14-16(18)19/h2-14H2,1H3,(H,18,19) 696.0;708.0;696.0;348.0;896.0;696.0;448.0;1291.0;896.0;696.0;896.0;696.0;896.0;796.0;696.0;1291.0;348.0;896.0;348.0;696.0;348.0;1291.0 2 55.0539:[C]([C])[C][C];57.0327:[C]([C])[C]=O;67.0552:[C]([C])[C][C][C];71.0488:[C]([C])[C][C]=O;75.044:[C]([C])C(=O)[O];81.0699:[C][C][C][C][C][C];83.0857:[C][C][C][C][C][C];85.0655:[C]([C])[C][C][C]=O;95.0855:[C]([C][C][C][C][C])[C];96.0886:[C]([C][C][C][C][C])[C];97.1016:[C]([C][C][C][C][C])[C];99.0806:[C]([C])[C][C][C][C]=O;109.1015:[C]([C][C][C][C][C])[C][C];111.1162:[C]([C][C][C][C][C])[C][C];113.0964:[C]([C])[C][C][C]C([C])=O;137.1323:[C]([C])[C][C][C][C][C][C][C][C];139.1124:[C]([C][C][C][C][C][C]=O)[C][C];141.1268:[C]([C])[C][C][C]C([C][C][C])=O;151.145:[C]([C])[C][C][C][C][C][C][C][C][C];165.1264:[C]([C][C][C][C][C])[C][C][C]C([C])=O;207.2103:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C];225.2213:[C]([C])[C][C][C]C([C][C][C][C][C][C][C][C][C])=O 270.21949482 CNP0252269 C16H30O3 55.0539:[C4H7]+;57.0327:[C3H4O]+H+;67.0552:[C5H9-2H]+;71.0488:[C4H6O]+H+;75.044:[C3H5O2+H]+H+;81.0699:[C6H11-2H]+;83.0857:[C6H11]+;85.0655:[C5H8O]+H+;95.0855:[C7H13-2H]+;96.0886:[C7H13-H]+;97.1016:[C7H13]+;99.0806:[C6H11O]+;109.1015:[C8H15-2H]+;111.1162:[C8H15]+;113.0964:[C7H13O]+;137.1323:[C10H19-2H]+;139.1124:[C9H15O]+;141.1268:[C9H17O]+;151.145:[C11H21-2H]+;165.1264:[C11H19O-2H]+;207.2103:[C15H29-2H]+;225.2213:[C15H28O]+H+ UHFFFAOYSA ANQQVTWQIBPDKQ 481.02099707994967 55.0539_259.7;57.0327_223.8;67.0552_159.8;71.0488_519.5;75.044_175.8;81.0699_719.3;83.0857_307.7;85.0655_199.8;95.0855_999.0;96.0886_187.8;97.1016_559.4;99.0806_679.3;109.1015_519.5;111.1162_395.6;113.0964_207.8;137.1323_375.6;139.1124_363.6;141.1268_171.8;151.145_207.8;165.1264_327.7;207.2103_439.6;225.2213_219.8 22 63 1089 1089_CNP0252269 0.7468588609942369 0.731248660065551 InChI=1S/C16H30O3/c1-2-3-4-9-12-15(17)13-10-7-5-6-8-11-14-16(18)19/h2-14H2,1H3,(H,18,19) 696.0;696.0;696.0;348.0;896.0;696.0;448.0;1291.0;896.0;696.0;896.0;696.0;896.0;796.0;696.0;1291.0;696.0;896.0;348.0;696.0;348.0;1291.0 2 55.0539:[C]([C])[C][C];57.0327:[C]([C])[C]=O;67.0552:[C]([C])[C][C][C];71.0488:[C]([C])[C][C]=O;75.044:[C]([C])C(=O)[O];81.0699:[C]([C][C])[C][C][C];83.0857:[C]([C][C])[C][C][C];85.0655:[C]([C])[C][C][C]=O;95.0855:[C]([C][C][C])[C][C][C];96.0886:[C]([C][C][C])[C][C][C];97.1016:[C]([C][C][C])[C][C][C];99.0806:[C]([C])[C][C][C][C]=O;109.1015:[C]([C][C][C][C])[C][C][C];111.1162:[C]([C][C][C][C])[C][C][C];113.0964:[C]([C])[C][C][C][C][C]=O;137.1323:[C]([C])[C][C][C][C][C][C][C][C];139.1124:[C]([C][C][C][C][C]=O)[C][C][C];141.1268:[C]([C])[C][C][C][C]C([C][C])=O;151.145:[C]([C])[C][C][C][C][C][C][C][C][C];165.1264:[C]([C][C][C][C]C([C][C])=O)[C][C][C];207.2103:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C];225.2213:[C]([C])[C][C][C][C]C([C][C][C][C][C][C][C][C])=O 270.21949482 CNP0421828 C16H30O3 55.0539:[C4H7]+;57.0327:[C3H4O]+H+;67.0552:[C5H9-2H]+;71.0488:[C4H6O]+H+;75.044:[C3H5O2+H]+H+;81.0699:[C6H11-2H]+;83.0857:[C6H11]+;85.0655:[C5H8O]+H+;95.0855:[C7H13-2H]+;96.0886:[C7H13-H]+;97.1016:[C7H13]+;99.0806:[C6H10O]+H+;109.1015:[C8H15-2H]+;111.1162:[C8H15]+;113.0964:[C7H13O]+;137.1323:[C10H19-2H]+;139.1124:[C9H15O]+;141.1268:[C9H17O]+;151.145:[C11H21-2H]+;165.1264:[C11H19O-2H]+;207.2103:[C15H29-2H]+;225.2213:[C15H28O]+H+ UHFFFAOYSA VBFPQNKLKQDSCH 472.1714285492597 55.0539_259.7;57.0327_223.8;67.0552_159.8;71.0488_519.5;75.044_175.8;81.0699_719.3;83.0857_307.7;85.0655_199.8;95.0855_999.0;96.0886_187.8;97.1016_559.4;99.0806_679.3;109.1015_519.5;111.1162_395.6;113.0964_207.8;137.1323_375.6;139.1124_363.6;141.1268_171.8;151.145_207.8;165.1264_327.7;207.2103_439.6;225.2213_219.8 22 63 1089 1089_CNP0421828 0.7417705451459894 0.7108452550498013 InChI=1S/C16H30O3/c1-2-3-4-6-9-12-15(17)13-10-7-5-8-11-14-16(18)19/h2-14H2,1H3,(H,18,19) 696.0;696.0;696.0;348.0;896.0;696.0;448.0;1291.0;896.0;696.0;896.0;696.0;896.0;796.0;696.0;1291.0;696.0;1291.0;348.0;1091.0;696.0;1291.0 2 55.0539:[C]([C])[C][C];57.0327:[C]([C])[C]=O;67.0552:[C][C][C][C][C];71.0488:[C]([C])[C][C]=O;75.044:[C]([C])C(=O)[O];81.0699:[C]([C][C][C][C])[C];83.0857:[C]([C][C][C][C])[C];85.0655:[C]([C])[C][C][C]=O;95.0855:[C]([C][C][C][C])[C][C];96.0886:[C]([C][C][C][C])[C][C];97.1016:[C]([C][C][C][C])[C][C];99.0806:[C]([C])[C][C][C][C]=O;109.1015:[C]([C])[C][C][C][C][C][C];111.1162:[C]([C])[C][C][C][C][C][C];113.0964:[C]([C])[C][C][C][C][C]=O;137.1323:[C]([C])[C][C][C][C][C][C][C][C];139.1124:[C]([C][C][C][C])[C][C]C([C])=O;141.1268:[C]([C])[C][C][C][C][C]C([C])=O;151.145:[C]([C])[C][C][C][C][C][C][C][C][C];165.1264:[C]([C][C][C][C])[C][C]C([C][C][C])=O;207.2103:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C];225.2213:[C]([C])[C][C][C][C][C]C([C][C][C][C][C][C][C])=O 270.21949482 CNP0311471 C16H30O3 55.0539:[C4H7]+;57.0327:[C3H4O]+H+;67.0552:[C5H9-2H]+;71.0488:[C4H6O]+H+;75.044:[C3H5O2+H]+H+;81.0699:[C6H11-2H]+;83.0857:[C6H11]+;85.0655:[C5H8O]+H+;95.0855:[C7H13-2H]+;96.0886:[C7H13-H]+;97.1016:[C7H13]+;99.0806:[C6H10O]+H+;109.1015:[C8H15-2H]+;111.1162:[C8H15]+;113.0964:[C7H12O]+H+;137.1323:[C10H19-2H]+;139.1124:[C9H15O]+;141.1268:[C9H17O]+;151.145:[C11H21-2H]+;165.1264:[C11H19O-2H]+;207.2103:[C15H29-2H]+;225.2213:[C15H28O]+H+ UHFFFAOYSA KHCDPAZLBSPVSE 458.9968336136709 55.0539_259.7;57.0327_223.8;67.0552_159.8;71.0488_519.5;75.044_175.8;81.0699_719.3;83.0857_307.7;85.0655_199.8;95.0855_999.0;96.0886_187.8;97.1016_559.4;99.0806_679.3;109.1015_519.5;111.1162_395.6;113.0964_207.8;137.1323_375.6;139.1124_363.6;141.1268_171.8;151.145_207.8;165.1264_327.7;207.2103_439.6;225.2213_219.8 22 63 1089 1089_CNP0311471 0.7341954300460258 0.6563359471127561 InChI=1S/C16H30O3/c1-14(2)12-10-8-6-4-5-7-9-11-13-15(19-3)16(17)18/h5,7,14-15H,4,6,8-13H2,1-3H3,(H,17,18) 696.0;696.0;696.0;796.0;796.0;696.0;796.0;1191.0;796.0;696.0;896.0;696.0;796.0;696.0;696.0;960.0;796.0;348.0;908.0;696.0;796.0;796.0 2 55.0539:[C](=[C])[C][C];57.0327:[C]([C])O[C];67.0552:[C](=[C])[C][C][C];71.0488:[C]([C])[C]O[C];75.044:[C]([C]O[C])[O];81.0699:[C]([C])=[C][C][C][C];83.0857:[C]([C])=[C][C][C][C];85.0655:[C]([C])[C][C]O[C];95.0855:[C]([C][C])=[C][C][C][C];96.0886:[C]([C][C])=[C][C][C][C];97.1016:[C]([C][C])=[C][C][C][C];99.0806:[C]([C])[C][C][C]O[C];109.1015:[C]([C][C][C])=[C][C][C][C];111.0437:[C]([C])[C][C]([C]=O)O[C];111.1162:[C]([C][C][C])=[C][C][C][C];113.0964:[C](=[C])[C][C][C][C]O[C];137.1323:[C]([C][C][C][C][C][C][C])=[C][C];139.1124:[C]([C][C])=[C][C][C][C][C]O[C];141.1268:[C]([C][C])=[C][C][C][C][C]O[C];151.145:[C]([C][C][C][C][C][C][C])=[C][C][C];165.1264:[C]([C][C][C][C])=[C][C][C][C][C]O[C];225.2213:[C]([C][C][C][C][C][C]([C])[C])=[C][C][C][C][C]O[C] 270.21949482 CNP0179783 C16H30O3 55.0539:[C4H6]+H+;57.0327:[C3H5O]+;67.0552:[C5H8-H]+;71.0488:[C4H7O]+;75.044:[C3H5O2+H]+H+;81.0699:[C6H10-H]+;83.0857:[C6H10]+H+;85.0655:[C5H9O]+;95.0855:[C7H12-H]+;96.0886:[C7H12]+;97.1016:[C7H12]+H+;99.0806:[C6H10O]+H+;109.1015:[C8H14-H]+;111.0437:[C6H9O2-2H]+;111.1162:[C8H14]+H+;113.0964:[C7H11O+H]+H+;137.1323:[C10H18-H]+;139.1124:[C9H15O]+;141.1268:[C9H15O+H]+H+;151.145:[C11H20-H]+;165.1264:[C11H19O-2H]+;225.2213:[C15H28O]+H+ UHFFFAOYSA JLTGHGXRJSAWBG 423.7998627288847 55.0539_259.7;57.0327_223.8;67.0552_159.8;71.0488_519.5;75.044_175.8;81.0699_719.3;83.0857_307.7;85.0655_199.8;95.0855_999.0;96.0886_187.8;97.1016_559.4;99.0806_679.3;109.1015_519.5;111.0437_175.8;111.1162_395.6;113.0964_207.8;137.1323_375.6;139.1124_363.6;141.1268_171.8;151.145_207.8;165.1264_327.7;225.2213_219.8 22 63 1089 1089_CNP0179783 0.7220259430866268 0.6563359471127561 InChI=1S/C16H30O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15(19-2)16(17)18/h10-11,15H,3-9,12-14H2,1-2H3,(H,17,18) 696.0;696.0;696.0;796.0;796.0;696.0;796.0;1191.0;796.0;696.0;896.0;696.0;796.0;696.0;696.0;960.0;796.0;348.0;908.0;696.0;796.0;796.0 2 55.0539:[C]([C])[C]=[C];57.0327:[C]([C])O[C];67.0552:[C]([C])[C][C]=[C];71.0488:[C]([C])[C]O[C];75.044:[C]([C]O[C])[O];81.0699:[C]([C])[C][C][C]=[C];83.0857:[C]([C])[C][C][C]=[C];85.0655:[C]([C])[C][C]O[C];95.0855:[C]([C])[C][C][C][C]=[C];96.0886:[C]([C])[C][C][C][C]=[C];97.1016:[C]([C])[C][C][C][C]=[C];99.0806:[C]([C])[C][C][C]O[C];109.1015:[C]([C])[C][C][C][C][C]=[C];111.0437:[C]([C])[C][C]([C]=O)O[C];111.1162:[C]([C])[C][C][C][C][C]=[C];113.0964:[C](=[C])[C][C][C][C]O[C];137.1323:[C]([C])[C][C][C][C][C][C]=[C][C];139.1124:[C]([C])[C]=[C][C][C][C][C]O[C];141.1268:[C]([C])[C]=[C][C][C][C][C]O[C];151.145:[C]([C])[C][C][C][C][C][C]=[C][C][C];165.1264:[C]([C])[C][C][C]=[C][C][C][C][C]O[C];225.2213:[C]([C])[C][C][C][C][C][C][C]=[C][C][C][C][C]O[C] 270.21949482 CNP0429905 C16H30O3 55.0539:[C4H6]+H+;57.0327:[C3H5O]+;67.0552:[C5H8-H]+;71.0488:[C4H7O]+;75.044:[C3H5O2+H]+H+;81.0699:[C6H10-H]+;83.0857:[C6H10]+H+;85.0655:[C5H9O]+;95.0855:[C7H12-H]+;96.0886:[C7H12]+;97.1016:[C7H12]+H+;99.0806:[C6H10O]+H+;109.1015:[C8H14-H]+;111.0437:[C6H9O2-2H]+;111.1162:[C8H14]+H+;113.0964:[C7H11O+H]+H+;137.1323:[C10H18-H]+;139.1124:[C9H15O]+;141.1268:[C9H15O+H]+H+;151.145:[C11H20-H]+;165.1264:[C11H19O-2H]+;225.2213:[C15H28O]+H+ UHFFFAOYSA IITSKQNIRGQQPL 423.7998627288847 55.0539_259.7;57.0327_223.8;67.0552_159.8;71.0488_519.5;75.044_175.8;81.0699_719.3;83.0857_307.7;85.0655_199.8;95.0855_999.0;96.0886_187.8;97.1016_559.4;99.0806_679.3;109.1015_519.5;111.0437_175.8;111.1162_395.6;113.0964_207.8;137.1323_375.6;139.1124_363.6;141.1268_171.8;151.145_207.8;165.1264_327.7;225.2213_219.8 22 63 1089 1089_CNP0429905 0.7220259430866268 0.6435723475753642 InChI=1S/C16H30O3/c1-12(11-14(17)19-5)7-8-13-15(2,3)9-6-10-16(13,4)18/h12-13,18H,6-11H2,1-5H3 796.0;796.0;796.0;348.0;1156.0;796.0;908.0;448.0;708.0;1244.0;796.0;1156.0;796.0;1244.0;1144.0;1044.0;808.0;1156.0;1303.0;1044.0;1044.0;908.0;708.0 2 55.0539:[C]([C])([C])[C];57.0327:[C]([C])([C])[O];67.0552:[C][C][C][C][C];71.0488:[C]([C])[C]([C])[O];75.044:C([C])(=O)O[C];81.0699:[C]([C])C([C])([C])[C];83.0857:[C]([C][C])[C]([C])[C];85.0655:[C][C][C][C]([C])[O];95.0855:[C]([C])C([C])([C])[C][C];96.0886:[C]([C])C([C])([C])[C][C];97.1016:[C]([C])C([C])([C])[C][C];99.0806:[C][C][C]([C])[C][C]=O;109.1015:[C]([C][C][C][C])[C]([C])[C];111.1162:[C]([C][C])C([C])([C])[C][C];113.0964:[C][C][C]C([C])([C][C])[O];121.1023:[C]1[C][C][C]([C])[C]C1([C])[C];137.1323:[C]1[C][C][C]([C])[C]([C])C1([C])[C];139.1124:[C]1[C][C]C([C])([C]([C])[C]1[C])[O];141.1268:[C]1[C][C]C([C])([C]C1([C])[C])[O];149.1314:[C]([C])[C]1C([C])([C])[C][C][C][C]1[C];151.145:[C]([C])[C]1C([C])([C])[C][C][C][C]1[C];165.1264:[C]([C][C]([C])[C][C]=O)[C]C([C])([C])[C];225.2213:[C]([C][C]([C])[C][C])[C]1C([C])([C])[C][C][C]C1([C])[O] 270.21949482 CNP0225868 C16H30O3 55.0539:[C4H8-H]+;57.0327:[C3H6O-H]+;67.0552:[C5H8-H]+;71.0488:[C4H8O-H]+;75.044:[C3H5O2+H]+H+;81.0699:[C6H11-2H]+;83.0857:[C6H12-H]+;85.0655:[C5H10O-H]+;95.0855:[C7H13-2H]+;96.0886:[C7H13-H]+;97.1016:[C7H13]+;99.0806:[C6H9O+H]+H+;109.1015:[C8H14-H]+;111.1162:[C8H15]+;113.0964:[C7H13O]+;121.1023:[C9H15-2H]+;137.1323:[C10H17]+;139.1124:[C9H16O-H]+;141.1268:[C9H17O]+;149.1314:[C11H19-2H]+;151.145:[C11H19]+;165.1264:[C11H18O-H]+;225.2213:[C15H26O+2H]+H+ UHFFFAOYSA STBLELJDZUNFAX 415.5583337441194 55.0539_259.7;57.0327_223.8;67.0552_159.8;71.0488_519.5;75.044_175.8;81.0699_719.3;83.0857_307.7;85.0655_199.8;95.0855_999.0;96.0886_187.8;97.1016_559.4;99.0806_679.3;109.1015_519.5;111.1162_395.6;113.0964_207.8;121.1023_559.4;137.1323_375.6;139.1124_363.6;141.1268_171.8;149.1314_287.7;151.145_207.8;165.1264_327.7;225.2213_219.8 23 63 1089 1089_CNP0225868 0.7396063437216195 0.6158494966612438 InChI=1S/C16H30O3/c1-2-3-4-5-6-9-12-15(17)13-10-7-8-11-14-16(18)19/h2-14H2,1H3,(H,18,19) 696.0;696.0;696.0;348.0;896.0;696.0;448.0;1291.0;896.0;696.0;896.0;696.0;896.0;796.0;1291.0;696.0;348.0;696.0;1291.0 2 55.0539:[C]([C])[C][C];57.0327:[C]([C])[C]=O;67.0552:[C]([C][C])[C][C];71.0488:[C]([C])[C][C]=O;75.044:[C]([C])C(=O)[O];81.0699:[C]([C][C][C])[C][C];83.0857:[C]([C][C][C])[C][C];85.0655:[C]([C])[C][C][C]=O;96.0886:[C]([C])[C][C][C][C][C];97.1016:[C]([C])[C][C][C][C][C];99.0806:[C]([C])[C][C][C][C]=O;113.0964:[C]([C])[C][C][C][C][C]=O;137.1323:[C]([C])[C][C][C][C][C][C][C][C];139.1124:[C]([C][C][C]C([C][C])=O)[C][C];141.1268:[C]([C])[C][C][C][C][C][C][C]=O;151.145:[C]([C])[C][C][C][C][C][C][C][C][C];165.1264:[C]([C])[C][C]C([C][C][C][C][C][C])=O;207.2103:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C];225.2213:[C]([C])[C][C][C][C][C][C]C([C][C][C][C][C][C])=O 270.21949482 CNP0275063 C16H30O3 55.0539:[C4H7]+;57.0327:[C3H4O]+H+;67.0552:[C5H9-2H]+;71.0488:[C4H6O]+H+;75.044:[C3H5O2+H]+H+;81.0699:[C6H11-2H]+;83.0857:[C6H11]+;85.0655:[C5H8O]+H+;96.0886:[C7H14-2H]+;97.1016:[C7H14-H]+;99.0806:[C6H10O]+H+;113.0964:[C7H12O]+H+;137.1323:[C10H19-2H]+;139.1124:[C9H15O]+;141.1268:[C9H17O]+;151.145:[C11H21-2H]+;165.1264:[C11H19O-2H]+;207.2103:[C15H29-2H]+;225.2213:[C15H28O]+H+ UHFFFAOYSA SEWAOKNHYLYQEL 397.65753086482937 55.0539_259.7;57.0327_223.8;67.0552_159.8;71.0488_519.5;75.044_175.8;81.0699_719.3;83.0857_307.7;85.0655_199.8;96.0886_187.8;97.1016_559.4;99.0806_679.3;113.0964_207.8;137.1323_375.6;139.1124_363.6;141.1268_171.8;151.145_207.8;165.1264_327.7;207.2103_439.6;225.2213_219.8 19 63 1089 1089_CNP0275063 0.6989266205876927 0.6104326966005271 InChI=1S/C16H30O3/c1-2-3-4-5-6-7-9-12-15(17)13-10-8-11-14-16(18)19/h2-14H2,1H3,(H,18,19) 696.0;696.0;696.0;696.0;896.0;696.0;448.0;1291.0;796.0;896.0;696.0;896.0;796.0;1291.0;696.0;348.0;796.0;696.0;1291.0 2 55.0539:[C][C][C][C];57.0327:[C]([C])[C]=O;67.0552:[C]([C][C][C])[C];71.0488:[C]([C])[C][C]=O;75.044:[C]([C])C(=O)[O];83.0857:[C]([C])[C][C][C][C];85.0655:[C]([C])[C][C][C]=O;96.0886:[C]([C])[C][C][C][C][C];97.1016:[C]([C])[C][C][C][C][C];99.0806:[C]([C])[C][C][C][C]=O;111.1162:[C]([C])[C][C][C][C][C][C];113.0964:[C]([C])[C][C][C][C][C]=O;137.1323:[C]([C])[C][C][C][C][C][C][C][C];139.1124:[C]([C])[C]C([C][C][C][C][C])=O;141.1268:[C]([C])[C][C][C][C][C][C][C]=O;151.145:[C]([C])[C][C][C][C][C][C][C][C][C];165.1264:[C]([C])[C][C][C]C([C][C][C][C][C])=O;207.2103:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C];225.2213:[C]([C])[C][C][C][C][C][C][C]C([C][C][C][C][C])=O 270.21949482 CNP0177032 C16H30O3 55.0539:[C4H7]+;57.0327:[C3H4O]+H+;67.0552:[C5H9-2H]+;71.0488:[C4H6O]+H+;75.044:[C3H5O2+H]+H+;83.0857:[C6H12-H]+;85.0655:[C5H8O]+H+;96.0886:[C7H14-2H]+;97.1016:[C7H14-H]+;99.0806:[C6H10O]+H+;111.1162:[C8H16-H]+;113.0964:[C7H12O]+H+;137.1323:[C10H19-2H]+;139.1124:[C9H15O]+;141.1268:[C9H16O]+H+;151.145:[C11H21-2H]+;165.1264:[C11H19O-2H]+;207.2103:[C15H29-2H]+;225.2213:[C15H28O]+H+ UHFFFAOYSA BLGIAJAFLPDOCR 394.1598721852155 55.0539_259.7;57.0327_223.8;67.0552_159.8;71.0488_519.5;75.044_175.8;83.0857_307.7;85.0655_199.8;96.0886_187.8;97.1016_559.4;99.0806_679.3;111.1162_395.6;113.0964_207.8;137.1323_375.6;139.1124_363.6;141.1268_171.8;151.145_207.8;165.1264_327.7;207.2103_439.6;225.2213_219.8 19 63 1089 1089_CNP0177032 0.6969155403831018 0.597018648052484 InChI=1S/C16H30O3/c1-14(11-18)7-4-8-15(2)12(14)5-9-16(3,19)13(15)6-10-17/h12-13,17-19H,4-11H2,1-3H3 1044.0;796.0;796.0;696.0;1156.0;796.0;1156.0;1056.0;1156.0;1056.0;1144.0;796.0;896.0;1492.0;1392.0;1392.0;796.0;1144.0;1044.0;1244.0;1044.0;1144.0;1044.0 2 55.0539:[C]([C])[C][C];57.0327:[C]([C])([C])[O];67.0552:[C]([C])[C]([C])[C];71.0488:[C]([C])([C])[C][O];81.0699:[C]([C][C])[C]([C])[C];83.0857:[C]([C][C])[C]([C])[C];85.0655:[C]([C])[C]([C])[C][O];95.0855:[C]([C])[C]([C])[C][C][C];96.0886:[C]([C])[C]([C])[C][C][C];97.1016:[C]([C])[C]([C])[C][C][C];99.0806:[C]([C][C])[C]([C])[C][O];107.0853:[C]1[C][C][C]([C])[C][C]1[C];109.1015:[C]1[C][C][C]([C])[C][C]1[C];111.1162:[C]1[C][C][C]([C])[C][C]1[C];113.0964:[C]([C])C([C])([C][O])[C][C];121.1023:[C]1[C][C][C]([C])[C]([C])[C]1[C];137.1323:[C]1[C][C][C]([C])[C]([C][C])[C]1[C];139.1124:[C]1[C][C][C]([C])[C]C1([C])[C][O];141.1268:[C]1[C][C][C]([C])[C]C1([C])[C][O];149.1314:[C]1[C][C][C]([C])[C]([C][C])C1([C])[C];151.145:[C]1[C][C][C]([C])[C]([C][C])C1([C])[C];165.1264:[C]([C])C1([C])[C][C][C]C([C])([C]1[C])[O];191.1428:[C]1[C][C]C2([C])[C]([C][C]C([C])([C]2)[O])[C]1[C] 270.21949482 CNP0215052 C16H30O3 55.0539:[C4H6]+H+;57.0327:[C3H6O-H]+;67.0552:[C5H8-H]+;71.0488:[C4H8O-H]+;81.0699:[C6H10-H]+;83.0857:[C6H10]+H+;85.0655:[C5H10O-H]+;95.0855:[C7H12-H]+;96.0886:[C7H12]+;97.1016:[C7H12]+H+;99.0806:[C6H12O-H]+;107.0853:[C8H12-H]+;109.1015:[C8H12]+H+;111.1162:[C8H12+2H]+H+;113.0964:[C7H13O]+;121.1023:[C9H14-H]+;137.1323:[C10H17]+;139.1124:[C9H16O-H]+;141.1268:[C9H16O]+H+;149.1314:[C11H18-H]+;151.145:[C11H18]+H+;165.1264:[C11H18O-H]+;191.1428:[C13H21O-2H]+ UHFFFAOYSA OSLJXGPVHCLGHU 385.4983445661551 55.0539_259.7;57.0327_223.8;67.0552_159.8;71.0488_519.5;81.0699_719.3;83.0857_307.7;85.0655_199.8;95.0855_999.0;96.0886_187.8;97.1016_559.4;99.0806_679.3;107.0853_203.8;109.1015_519.5;111.1162_395.6;113.0964_207.8;121.1023_559.4;137.1323_375.6;139.1124_363.6;141.1268_171.8;149.1314_287.7;151.145_207.8;165.1264_327.7;191.1428_227.8 23 63 1089 1089_CNP0215052 0.6010876192631144 0.578199429308937 InChI=1S/C16H30O3/c1-2-3-4-5-6-7-8-9-10-15-13-14(11-12-17)16(18)19-15/h14-15,17H,2-13H2,1H3 796.0;796.0;1256.0;1056.0;1256.0;796.0;1256.0;1256.0;796.0;1056.0;1256.0;896.0;796.0;1168.0;1056.0;1256.0;808.0;696.0;796.0;1056.0;1256.0 2 55.0539:[C]([C])[C][C];57.0327:[C]([C][C])[O];67.0552:[C]([C])[C][C][C];71.0488:[C]([C][C][C])[O];81.0699:[C]([C])[C][C][C][C];83.0857:[C]([C])[C][C][C][C];85.0655:[C]([C])[C][C][C][O];95.0855:[C]([C])[C][C][C][C][C];96.0886:[C]([C])[C][C][C][C][C];97.1016:[C]([C])[C][C][C][C][C];99.0806:[C]([C])[C][C][C][C][O];109.1015:[C]([C])[C][C][C][C][C][C];111.0437:[C]1([C])[C][C]([C])OC1=O;111.1162:[C]([C])[C][C][C][C][C][C];113.0964:[C]([C])[C][C][C][C][C][O];137.1323:[C]([C])[C][C][C][C][C][C][C][C];139.1124:[C]([C])[C][C][C][C][C][C][C][O];141.1268:[C]([C])[C][C][C][C][C][C][C][O];151.145:[C]([C])[C][C][C][C][C][C][C][C][C];207.2103:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C];225.2213:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][O] 270.21949482 CNP0197087 C16H30O3 55.0539:[C4H8-H]+;57.0327:[C3H6O-H]+;67.0552:[C5H9-2H]+;71.0488:[C4H8O-H]+;81.0699:[C6H11-2H]+;83.0857:[C6H12-H]+;85.0655:[C5H9O]+;95.0855:[C7H13-2H]+;96.0886:[C7H14-2H]+;97.1016:[C7H14-H]+;99.0806:[C6H11O]+;109.1015:[C8H15-2H]+;111.0437:[C6H7O2]+;111.1162:[C8H16-H]+;113.0964:[C7H13O]+;137.1323:[C10H19-2H]+;139.1124:[C9H17O-2H]+;141.1268:[C9H17O]+;151.145:[C11H21-2H]+;207.2103:[C15H28-H]+;225.2213:[C15H30O-H]+ UHFFFAOYSA WTYOCFGPMRJBIX 373.346667737749 55.0539_259.7;57.0327_223.8;67.0552_159.8;71.0488_519.5;81.0699_719.3;83.0857_307.7;85.0655_199.8;95.0855_999.0;96.0886_187.8;97.1016_559.4;99.0806_679.3;109.1015_519.5;111.0437_175.8;111.1162_395.6;113.0964_207.8;137.1323_375.6;139.1124_363.6;141.1268_171.8;151.145_207.8;207.2103_439.6;225.2213_219.8 21 63 1089 1089_CNP0197087 0.7272272180120323 0.5587702714955131 InChI=1S/C16H30O3/c1-2-3-4-5-6-7-8-9-10-12-15(17)13-11-14-16(18)19/h2-14H2,1H3,(H,18,19) 796.0;696.0;696.0;696.0;696.0;448.0;796.0;896.0;696.0;896.0;796.0;1291.0;696.0;348.0;708.0;796.0;696.0 2 55.0539:[C]([C])[C][C];57.0327:[C]([C])[C]=O;71.0488:[C]([C])[C][C]=O;75.044:[C]([C])C(=O)[O];83.0857:[C]([C])[C][C][C][C];85.0655:[C]([C])[C][C][C]=O;96.0886:[C]([C])[C][C][C][C][C];97.1016:[C]([C])[C][C][C][C][C];99.0806:[C]([C])[C][C][C][C]=O;111.0437:[C]([C][C][C]=O)C([C])=O;111.1162:[C]([C])[C][C][C][C][C][C];113.0964:[C]([C])[C][C][C][C][C]=O;139.1124:[C]([C])[C][C][C]C([C][C][C])=O;141.1268:[C]([C])[C][C][C][C][C][C][C]=O;165.1264:[C]([C])[C][C][C][C][C]C([C][C][C])=O;207.2103:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C];225.2213:[C]([C])[C][C][C][C][C][C][C][C][C]C([C][C][C])=O 270.21949482 CNP0017694 C16H30O3 55.0539:[C4H8-H]+;57.0327:[C3H4O]+H+;71.0488:[C4H6O]+H+;75.044:[C3H5O2+H]+H+;83.0857:[C6H12-H]+;85.0655:[C5H8O]+H+;96.0886:[C7H14-2H]+;97.1016:[C7H14-H]+;99.0806:[C6H10O]+H+;111.0437:[C6H7O2]+;111.1162:[C8H16-H]+;113.0964:[C7H12O]+H+;139.1124:[C9H15O]+;141.1268:[C9H16O]+H+;165.1264:[C11H19O-2H]+;207.2103:[C15H29-2H]+;225.2213:[C15H28O]+H+ UHFFFAOYSA YPCLNPGINNEYIB 360.8011497747472 55.0539_259.7;57.0327_223.8;71.0488_519.5;75.044_175.8;83.0857_307.7;85.0655_199.8;96.0886_187.8;97.1016_559.4;99.0806_679.3;111.0437_175.8;111.1162_395.6;113.0964_207.8;139.1124_363.6;141.1268_171.8;165.1264_327.7;207.2103_439.6;225.2213_219.8 17 63 1089 1089_CNP0017694 0.6454425858545032 0.5587702714955131 InChI=1S/C16H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-15(17)13-14-16(18)19/h2-14H2,1H3,(H,18,19) 796.0;696.0;696.0;696.0;696.0;448.0;796.0;896.0;696.0;896.0;796.0;1291.0;696.0;348.0;708.0;796.0;696.0 2 55.0539:[C]([C])[C][C];57.0327:[C]([C])[C]=O;71.0488:[C]([C])[C][C]=O;75.044:[C]([C])C(=O)[O];83.0857:[C]([C])[C][C][C][C];85.0655:[C]([C])[C][C][C]=O;96.0886:[C]([C])[C][C][C][C][C];97.1016:[C]([C])[C][C][C][C][C];99.0806:[C]([C])[C][C][C][C]=O;111.0437:[C]([C])C([C][C][C]=O)=O;111.1162:[C]([C])[C][C][C][C][C][C];113.0964:[C]([C])[C][C][C][C][C]=O;139.1124:[C]([C])[C][C][C][C]C([C][C])=O;141.1268:[C]([C])[C][C][C][C][C][C][C]=O;165.1264:[C]([C])[C][C][C][C][C][C]C([C][C])=O;207.2103:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C];225.2213:[C]([C])[C][C][C][C][C][C][C][C][C][C]C([C][C])=O 270.21949482 CNP0214228 C16H30O3 55.0539:[C4H8-H]+;57.0327:[C3H4O]+H+;71.0488:[C4H6O]+H+;75.044:[C3H5O2+H]+H+;83.0857:[C6H12-H]+;85.0655:[C5H8O]+H+;96.0886:[C7H14-2H]+;97.1016:[C7H14-H]+;99.0806:[C6H10O]+H+;111.0437:[C6H7O2]+;111.1162:[C8H16-H]+;113.0964:[C7H12O]+H+;139.1124:[C9H15O]+;141.1268:[C9H16O]+H+;165.1264:[C11H19O-2H]+;207.2103:[C15H29-2H]+;225.2213:[C15H28O]+H+ UHFFFAOYSA DRZROXXGLBIKCO 360.8011497747472 55.0539_259.7;57.0327_223.8;71.0488_519.5;75.044_175.8;83.0857_307.7;85.0655_199.8;96.0886_187.8;97.1016_559.4;99.0806_679.3;111.0437_175.8;111.1162_395.6;113.0964_207.8;139.1124_363.6;141.1268_171.8;165.1264_327.7;207.2103_439.6;225.2213_219.8 17 63 1089 1089_CNP0214228 0.6447000716730767 0.5587702714955131 InChI=1S/C16H30O3/c1-3-4-5-6-7-8-9-10-11-12-15(17)13-14(2)16(18)19/h14H,3-13H2,1-2H3,(H,18,19) 796.0;696.0;696.0;696.0;696.0;448.0;796.0;896.0;696.0;896.0;796.0;1291.0;696.0;348.0;708.0;796.0;696.0 2 55.0539:[C]([C])[C][C];57.0327:[C]([C])[C]=O;71.0488:[C]([C])[C][C]=O;75.044:[C]([C])C(=O)[O];83.0857:[C]([C])[C][C][C][C];85.0655:[C]([C])[C][C][C]=O;96.0886:[C]([C])[C][C][C][C][C];97.1016:[C]([C])[C][C][C][C][C];99.0806:[C]([C])[C][C][C][C]=O;111.0437:[C]([C])([C]C([C])=O)[C]=O;111.1162:[C]([C])[C][C][C][C][C][C];113.0964:[C]([C])[C][C][C][C][C]=O;139.1124:[C]([C])[C][C][C]C([C][C][C])=O;141.1268:[C]([C])[C][C][C][C][C][C][C]=O;165.1264:[C]([C])[C][C][C][C][C]C([C][C][C])=O;207.2103:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C];225.2213:[C]([C])[C][C][C][C][C][C][C][C][C]C([C][C][C])=O 270.21949482 CNP0294262 C16H30O3 55.0539:[C4H8-H]+;57.0327:[C3H4O]+H+;71.0488:[C4H6O]+H+;75.044:[C3H5O2+H]+H+;83.0857:[C6H12-H]+;85.0655:[C5H8O]+H+;96.0886:[C7H14-2H]+;97.1016:[C7H14-H]+;99.0806:[C6H10O]+H+;111.0437:[C6H7O2]+;111.1162:[C8H16-H]+;113.0964:[C7H12O]+H+;139.1124:[C9H15O]+;141.1268:[C9H16O]+H+;165.1264:[C11H19O-2H]+;207.2103:[C15H29-2H]+;225.2213:[C15H28O]+H+ UHFFFAOYSA GVHVXECTVZRTNB 360.8011497747472 55.0539_259.7;57.0327_223.8;71.0488_519.5;75.044_175.8;83.0857_307.7;85.0655_199.8;96.0886_187.8;97.1016_559.4;99.0806_679.3;111.0437_175.8;111.1162_395.6;113.0964_207.8;139.1124_363.6;141.1268_171.8;165.1264_327.7;207.2103_439.6;225.2213_219.8 17 63 1089 1089_CNP0294262 0.6447000716730767 0.5387829063485513 InChI=1S/C16H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(17)16(18)19/h2-14H2,1H3,(H,18,19) 796.0;696.0;796.0;796.0;796.0;796.0;896.0;796.0;896.0;796.0;1291.0;796.0;348.0;708.0;796.0;796.0 2 55.0539:[C]([C])[C][C];57.0327:[C]([C])[C]=O;71.0488:[C]([C])[C][C]=O;83.0857:[C]([C])[C][C][C][C];85.0655:[C]([C])[C][C][C]=O;96.0886:[C]([C])[C][C][C][C][C];97.1016:[C]([C])[C][C][C][C][C];99.0806:[C]([C])[C][C][C][C]=O;111.0437:[C]([C])[C][C]C([C]=O)=O;111.1162:[C]([C])[C][C][C][C][C][C];113.0964:[C]([C])[C][C][C][C][C]=O;139.1124:[C]([C])[C][C][C][C][C][C][C]=O;141.1268:[C]([C])[C][C][C][C][C][C][C]=O;165.1264:[C]([C])[C][C][C][C][C][C][C][C][C]=O;207.2103:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C];225.2213:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C]=O 270.21949482 CNP0287283 C16H30O3 55.0539:[C4H8-H]+;57.0327:[C3H3O+H]+H+;71.0488:[C4H5O+H]+H+;83.0857:[C6H12-H]+;85.0655:[C5H7O+H]+H+;96.0886:[C7H14-2H]+;97.1016:[C7H14-H]+;99.0806:[C6H9O+H]+H+;111.0437:[C6H7O2]+;111.1162:[C8H16-H]+;113.0964:[C7H11O+H]+H+;139.1124:[C9H15O]+;141.1268:[C9H15O+H]+H+;165.1264:[C11H19O-2H]+;207.2103:[C15H29-2H]+;225.2213:[C15H28O]+H+ UHFFFAOYSA ZVNHILZUTNYFGT 347.8951941542191 55.0539_259.7;57.0327_223.8;71.0488_519.5;83.0857_307.7;85.0655_199.8;96.0886_187.8;97.1016_559.4;99.0806_679.3;111.0437_175.8;111.1162_395.6;113.0964_207.8;139.1124_363.6;141.1268_171.8;165.1264_327.7;207.2103_439.6;225.2213_219.8 16 63 1089 1089_CNP0287283 0.6363591566086407 0.52650067642166 InChI=1S/C16H30O3/c1-4-5-6-7-9-12-15(18-2)13-10-8-11-14-16(17)19-3/h8,10,15H,4-7,9,11-14H2,1-3H3 696.0;796.0;796.0;696.0;796.0;796.0;908.0;448.0;708.0;796.0;908.0;696.0;696.0;908.0;808.0;1303.0;708.0;696.0;1072.0 2 55.0539:[C]=[C][C][C];57.0327:[C]([C])O[C];67.0552:[C](=[C][C][C])[C];71.0488:[C]([C])[C]O[C];75.044:C([C])(=O)O[C];83.0857:[C]([C])[C][C][C][C];85.0655:[C](=[C])[C][C]O[C];99.0806:[C](=[C])[C][C]([C])O[C];109.1015:[C]([C])[C][C][C][C][C][C];111.0437:[C](=[C][C][C]C(=O)[O])[C];111.1162:[C]([C])[C][C][C][C][C][C];113.0964:[C](=[C])[C][C]([C][C])O[C];137.1323:[C]([C])[C][C][C][C][C][C][C][C];139.1124:[C]([C])[C][C][C]([C][C]=[C])O[C];141.1268:[C]([C])[C][C][C]([C][C]=[C])O[C];149.1314:[C]([C])[C][C][C][C][C][C][C][C]=[C];151.145:[C]([C])[C][C][C][C][C][C][C][C]=[C];163.1496:[C]([C])[C][C][C][C][C][C][C][C]=[C][C];225.2213:[C]([C])[C][C][C][C][C][C][C][C]=[C][C][C][C]O[C] 270.21949482 CNP0145487 C16H30O3 55.0539:[C4H6]+H+;57.0327:[C3H6O-H]+;67.0552:[C5H8-H]+;71.0488:[C4H8O-H]+;75.044:[C3H5O2+H]+H+;83.0857:[C6H12-H]+;85.0655:[C5H8O]+H+;99.0806:[C6H10O]+H+;109.1015:[C8H15-2H]+;111.0437:[C6H8O2-H]+;111.1162:[C8H15]+;113.0964:[C7H12O]+H+;137.1323:[C10H18-H]+;139.1124:[C9H16O-H]+;141.1268:[C9H16O]+H+;149.1314:[C11H19-2H]+;151.145:[C11H19]+;163.1496:[C12H21-2H]+;225.2213:[C15H26O+2H]+H+ UHFFFAOYSA KIQZCMAGKZPXBF 339.96448827117393 55.0539_259.7;57.0327_223.8;67.0552_159.8;71.0488_519.5;75.044_175.8;83.0857_307.7;85.0655_199.8;99.0806_679.3;109.1015_519.5;111.0437_175.8;111.1162_395.6;113.0964_207.8;137.1323_375.6;139.1124_363.6;141.1268_171.8;149.1314_287.7;151.145_207.8;163.1496_271.7;225.2213_219.8 19 63 1089 1089_CNP0145487 0.6826568829341483 0.5162617023308536 InChI=1S/C16H30O3/c1-14(2)11-5-7-15(3,10-18)12(9-17)16(11,4)8-6-13(14)19/h11-13,17-19H,5-10H2,1-4H3 1044.0;796.0;796.0;696.0;1156.0;796.0;1156.0;1056.0;1156.0;1056.0;1144.0;796.0;1244.0;1492.0;1392.0;1392.0;796.0;1044.0;1156.0;1056.0 2 55.0539:[C]([C])[C][C];57.0327:[C][C][C][O];67.0552:[C]([C])[C]([C])[C];71.0488:[C]([C])([C])[C][O];81.0699:[C][C][C][C]([C])[C];83.0857:[C][C][C][C]([C])[C];85.0655:[C]([C])([C]([C])[C])[O];95.0855:[C][C][C][C]([C])[C][C];96.0886:[C][C][C][C]([C])[C][C];97.1016:[C][C][C][C]([C])[C][C];99.0806:[C][C][C]([C]([C])[C])[O];113.0964:[C]([C])C([C])([C])[C]([C])[O];121.1023:[C]1[C][C]C([C])([C])[C][C]1[C];137.1323:[C]1[C][C]C([C])([C])[C]([C])[C]1[C];139.1124:[C]1[C][C](C([C])([C])[C][C]1[C])[O];141.1268:[C]1[C][C](C([C])([C])[C][C]1[C])[O];149.1314:[C][C][C]1C([C])([C])[C][C][C][C]1[C];151.145:[C][C][C]1C([C])([C])[C][C][C][C]1[C];165.1264:[C]1[C][C](C([C])([C])[C]([C])C1([C])[C])[O];191.1428:[C]1[C][C]([C]([C])[C])C([C])([C])[C]C1([C])[C][O] 270.21949482 CNP0073794 C16H30O3 55.0539:[C4H6]+H+;57.0327:[C3H6O-H]+;67.0552:[C5H8-H]+;71.0488:[C4H8O-H]+;81.0699:[C6H10-H]+;83.0857:[C6H10]+H+;85.0655:[C5H10O-H]+;95.0855:[C7H12-H]+;96.0886:[C7H12]+;97.1016:[C7H12]+H+;99.0806:[C6H12O-H]+;113.0964:[C7H13O]+;121.1023:[C9H14-H]+;137.1323:[C10H16]+H+;139.1124:[C9H16O-H]+;141.1268:[C9H16O]+H+;149.1314:[C11H18-H]+;151.145:[C11H18]+H+;165.1264:[C11H18O-H]+;191.1428:[C13H21O-2H]+ UHFFFAOYSA PUJQDHXZYPEITD 333.35312432980066 55.0539_259.7;57.0327_223.8;67.0552_159.8;71.0488_519.5;81.0699_719.3;83.0857_307.7;85.0655_199.8;95.0855_999.0;96.0886_187.8;97.1016_559.4;99.0806_679.3;113.0964_207.8;121.1023_559.4;137.1323_375.6;139.1124_363.6;141.1268_171.8;149.1314_287.7;151.145_207.8;165.1264_327.7;191.1428_227.8 20 63 1089 1089_CNP0073794 0.5711052139493609 0.5112822168925768 InChI=1S/C16H30O3/c1-3-4-5-6-7-8-9-11-16(13-17)12-10-14(2)15(18)19-16/h14,17H,3-13H2,1-2H3 796.0;708.0;1256.0;1056.0;1551.0;708.0;1156.0;1156.0;796.0;708.0;896.0;796.0;1168.0;1056.0;808.0;696.0;796.0;1056.0;1156.0 2 55.0539:[C][C][C][C];57.0327:[C]([C])[C]=O;67.0552:[C][C][C]([C])[C];71.0488:[C]([C])([C])[C]=O;75.044:[C]([C])([C][O])[O];83.0857:[C]([C])[C][C][C][C];85.0655:[C][C][C]([C])[C]=O;96.0886:[C]([C])[C][C][C][C][C];97.1016:[C]([C])[C][C][C][C][C];99.0806:[C]([C])[C][C][C][C][O];111.0437:[C]1[C][C]([C])C(=O)O[C]1;111.1162:[C]([C])[C][C][C][C][C][C];113.0964:[C]([C])[C][C][C][C][C][O];137.1323:[C]([C])[C][C][C][C][C][C][C][C];139.1124:[C]([C])[C][C][C][C][C][C][C][O];141.1268:[C]([C])[C][C][C][C][C][C][C][O];151.145:[C]([C])[C][C][C][C][C][C][C][C][C];207.2103:[C]([C])[C][C][C][C][C][C][C][C]([C][C][C][C])[C];225.2213:[C]([C])[C][C][C][C][C][C][C][C]([C][C][C][C])[C][O] 270.21949482 CNP0232624 C16H30O3 55.0539:[C4H8-H]+;57.0327:[C3H4O]+H+;67.0552:[C5H8-H]+;71.0488:[C4H6O]+H+;75.044:[C3H5O2+H]+H+;83.0857:[C6H12-H]+;85.0655:[C5H8O]+H+;96.0886:[C7H14-2H]+;97.1016:[C7H14-H]+;99.0806:[C6H11O]+;111.0437:[C6H7O2]+;111.1162:[C8H16-H]+;113.0964:[C7H13O]+;137.1323:[C10H18-H]+;139.1124:[C9H17O-2H]+;141.1268:[C9H17O]+;151.145:[C11H20-H]+;207.2103:[C15H28-H]+;225.2213:[C15H30O-H]+ UHFFFAOYSA OEXPVULGTKWKEH 330.1378421949649 55.0539_259.7;57.0327_223.8;67.0552_159.8;71.0488_519.5;75.044_175.8;83.0857_307.7;85.0655_199.8;96.0886_187.8;97.1016_559.4;99.0806_679.3;111.0437_175.8;111.1162_395.6;113.0964_207.8;137.1323_375.6;139.1124_363.6;141.1268_171.8;151.145_207.8;207.2103_439.6;225.2213_219.8 19 63 1089 1089_CNP0232624 0.6555036296172225 0.4845917891326585 InChI=1S/C16H30O3/c1-2-3-4-5-6-7-8-9-11-14(17)15-12-10-13-16(18)19-15/h14-15,17H,2-13H2,1H3 796.0;708.0;1256.0;796.0;708.0;1156.0;808.0;796.0;796.0;896.0;796.0;1168.0;796.0;808.0;708.0;796.0;796.0 2 55.0539:[C]([C])[C][C];57.0327:[C]([C])[C]=O;71.0488:[C][C][C][C]=O;75.044:[C]([C])([C][O])[O];83.0857:[C]([C])[C][C][C][C];85.0655:[C]([C])[C][C][C][O];96.0886:[C]([C])[C][C][C][C][C];97.1016:[C]([C])[C][C][C][C][C];99.0806:[C]([C])[C][C][C][C][O];111.0437:[C]1[C][C]C(=O)O[C]1[C];111.1162:[C]([C])[C][C][C][C][C][C];113.0964:[C]([C])[C][C][C][C][C][O];139.1124:[C]([C])[C][C][C][C][C][C]([C])[O];141.1268:[C]([C])[C][C][C][C][C][C][C][O];151.145:[C]([C])[C][C][C][C][C][C][C][C][C];207.2103:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C];225.2213:[C]([C])[C][C][C][C][C][C][C][C][C]([C][C][C][C])[O] 270.21949482 CNP0234732 C16H30O3 55.0539:[C4H8-H]+;57.0327:[C3H4O]+H+;71.0488:[C4H6O]+H+;75.044:[C3H5O2+H]+H+;83.0857:[C6H12-H]+;85.0655:[C5H10O-H]+;96.0886:[C7H14-2H]+;97.1016:[C7H14-H]+;99.0806:[C6H12O-H]+;111.0437:[C6H7O2]+;111.1162:[C8H16-H]+;113.0964:[C7H14O-H]+;139.1124:[C9H17O-2H]+;141.1268:[C9H18O-H]+;151.145:[C11H20-H]+;207.2103:[C15H28-H]+;225.2213:[C15H30O-H]+ UHFFFAOYSA XQPFRDLDHNFCCR 312.9036808320412 55.0539_259.7;57.0327_223.8;71.0488_519.5;75.044_175.8;83.0857_307.7;85.0655_199.8;96.0886_187.8;97.1016_559.4;99.0806_679.3;111.0437_175.8;111.1162_395.6;113.0964_207.8;139.1124_363.6;141.1268_171.8;151.145_207.8;207.2103_439.6;225.2213_219.8 17 63 1089 1089_CNP0234732 0.655979946182114 0.4735063153300873 InChI=1S/C16H30O3/c1-13(2)11-15(5,18)7-8-16(6,12-14(3)4)19-10-9-17/h13-14,17-18H,9-12H2,1-6H3 696.0;796.0;896.0;896.0;908.0;708.0;808.0;796.0;1397.0;1197.0;1197.0;1197.0;808.0;908.0;708.0;708.0;796.0;908.0;796.0 2 57.0327:[C]([C])([C])[O];71.0488:[C]#C[C]([C])[O];81.0699:[C]([C])([C])[C][C][C];83.0857:[C]([C])([C])[C][C][C];85.0655:[C]([C])[C][C]([C])[O];93.0694:[C]([C])([C])[C][C]([C])[C];95.0855:[C]([C])([C])[C][C]([C])[C];96.0886:[C]([C])([C])[C][C]([C])[C];97.1016:[C]([C])([C])[C][C]([C])[C];99.0806:[C]([C])([C])[C][C]([C])[O];105.0706:[C]#C[C]([C])[C][C]([C])[C];107.0853:[C]#C[C]([C])[C][C]([C])[C];109.1015:C(#[C])[C]([C])[C][C]([C])[C];111.0437:C(#[C])[C]([C])O[C][C][O];111.1162:C(#[C])[C]([C])[C][C]([C])[C];113.0964:[C]([C])([C])[C][C]([C])O[C];139.1124:C(#[C])C([C])([C][C]([C])[C])O[C];141.1268:C(#[C])C([C])([C][C]([C])[C])O[C];165.1264:C(#CC([C])([C])[O])[C]([C])[C][C]([C])[C] 270.21949482 CNP0244117 C16H30O3 57.0327:[C3H6O-H]+;71.0488:[C4H4O+2H]+H+;81.0699:[C6H11-2H]+;83.0857:[C6H11]+;85.0655:[C5H10O-H]+;93.0694:[C7H11-2H]+;95.0855:[C7H11]+;96.0886:[C7H12]+;97.1016:[C7H12]+H+;99.0806:[C6H12O-H]+;105.0706:[C8H11-2H]+;107.0853:[C8H11]+;109.1015:[C8H12]+H+;111.0437:[C6H8O2-H]+;111.1162:[C8H12+2H]+H+;113.0964:[C7H14O-H]+;139.1124:[C9H14O]+H+;141.1268:[C9H14O+2H]+H+;165.1264:[C11H18O-H]+ UHFFFAOYSA JXYFVIQBROPVIH 305.74572720100656 57.0327_223.8;71.0488_519.5;81.0699_719.3;83.0857_307.7;85.0655_199.8;93.0694_283.7;95.0855_999.0;96.0886_187.8;97.1016_559.4;99.0806_679.3;105.0706_315.7;107.0853_203.8;109.1015_519.5;111.0437_175.8;111.1162_395.6;113.0964_207.8;139.1124_363.6;141.1268_171.8;165.1264_327.7 19 63 1089 1089_CNP0244117 0.4517746284465472 0.3946284761956921 InChI=1S/C16H30O3/c1-3-4-5-6-7-8-9-10-12-15(17)13-11-14-16(18)19-2/h3-14H2,1-2H3 796.0;796.0;696.0;696.0;696.0;448.0;1291.0;796.0;696.0;896.0;796.0;696.0;708.0;1303.0;796.0;696.0 2 55.0539:[C]([C])[C][C];57.0327:[C]([C])[C]=O;71.0488:[C]([C])[C][C]=O;75.044:C([C])(=O)O[C];83.0857:[C]([C])[C][C][C][C];85.0655:[C]([C])[C][C][C]=O;96.0886:[C]([C])[C][C][C][C][C];97.1016:[C]([C])[C][C][C][C][C];99.0806:[C]([C])[C][C][C][C]=O;111.0437:[C]([C][C][C]=O)C([C])=O;111.1162:[C]([C])[C][C][C][C][C][C];113.0964:[C]([C])[C][C][C][C][C]=O;139.1124:[C]([C])[C][C][C][C][C][C][C]=O;141.1268:[C]([C])[C][C][C][C][C][C][C]=O;151.145:[C]([C])[C][C][C][C][C][C][C][C][C];225.2213:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C]=O 270.21949482 CNP0289522 C16H30O3 55.0539:[C4H8-H]+;57.0327:[C3H4O]+H+;71.0488:[C4H6O]+H+;75.044:[C3H5O2+H]+H+;83.0857:[C6H12-H]+;85.0655:[C5H8O]+H+;96.0886:[C7H14-2H]+;97.1016:[C7H14-H]+;99.0806:[C6H10O]+H+;111.0437:[C6H7O2]+;111.1162:[C8H16-H]+;113.0964:[C7H12O]+H+;139.1124:[C9H16O-H]+;141.1268:[C9H16O]+H+;151.145:[C11H21-2H]+;225.2213:[C15H26O+2H]+H+ UHFFFAOYSA BRVFWSRSTZYJFM 254.81385680055007 55.0539_259.7;57.0327_223.8;71.0488_519.5;75.044_175.8;83.0857_307.7;85.0655_199.8;96.0886_187.8;97.1016_559.4;99.0806_679.3;111.0437_175.8;111.1162_395.6;113.0964_207.8;139.1124_363.6;141.1268_171.8;151.145_207.8;225.2213_219.8 16 63 1089 1089_CNP0289522 0.6200396774760848 0.3650506392050299 InChI=1S/C16H30O3/c1-3-4-5-6-7-8-9-10-11-12-15(17)13-14-16(18)19-2/h3-14H2,1-2H3 796.0;796.0;696.0;696.0;696.0;448.0;796.0;696.0;896.0;796.0;696.0;708.0;1303.0;796.0;696.0 2 55.0539:[C]([C])[C][C];57.0327:[C]([C])[C]=O;71.0488:[C]([C])[C][C]=O;75.044:C([C])(=O)O[C];83.0857:[C]([C])[C][C][C][C];85.0655:[C]([C])[C][C][C]=O;96.0886:[C]([C])[C][C][C][C][C];97.1016:[C]([C])[C][C][C][C][C];99.0806:[C]([C])[C][C][C][C]=O;111.0437:[C]([C])C([C][C][C]=O)=O;111.1162:[C]([C])[C][C][C][C][C][C];113.0964:[C]([C])[C][C][C][C][C]=O;139.1124:[C]([C])[C][C][C][C][C][C][C]=O;141.1268:[C]([C])[C][C][C][C][C][C][C]=O;225.2213:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C]=O 270.21949482 CNP0154558 C16H30O3 55.0539:[C4H8-H]+;57.0327:[C3H4O]+H+;71.0488:[C4H6O]+H+;75.044:[C3H5O2+H]+H+;83.0857:[C6H12-H]+;85.0655:[C5H8O]+H+;96.0886:[C7H14-2H]+;97.1016:[C7H14-H]+;99.0806:[C6H10O]+H+;111.0437:[C6H7O2]+;111.1162:[C8H16-H]+;113.0964:[C7H12O]+H+;139.1124:[C9H16O-H]+;141.1268:[C9H16O]+H+;225.2213:[C15H26O+2H]+H+ UHFFFAOYSA URMFVVWQTUSWIU 235.7152788366244 55.0539_259.7;57.0327_223.8;71.0488_519.5;75.044_175.8;83.0857_307.7;85.0655_199.8;96.0886_187.8;97.1016_559.4;99.0806_679.3;111.0437_175.8;111.1162_395.6;113.0964_207.8;139.1124_363.6;141.1268_171.8;225.2213_219.8 15 63 1089 1089_CNP0154558 0.6075759591756584 0.181286809368333 InChI=1S/C16H30O3/c1-3-5-7-9-11-13-15(17)19-16(18)14-12-10-8-6-4-2/h3-14H2,1-2H3 796.0;708.0;708.0;708.0;908.0;1303.0;1103.0;796.0;708.0;708.0 2 55.0539:[C]([C])[C][C];57.0327:[C]([C])[C]=O;71.0488:[C]([C])[C][C]=O;75.044:[C]([C])C(=O)[O];83.0857:[C]([C])[C][C][C][C];85.0655:[C]([C])[C][C][C]=O;99.0806:[C]([C])[C][C][C][C]=O;109.1015:[C]([C])[C][C][C][C][C][C];111.1162:[C]([C])[C][C][C][C][C][C];113.0964:[C]([C])[C][C][C][C][C]=O 270.21949482 CNP0366817 C16H30O3 55.0539:[C4H8-H]+;57.0327:[C3H4O]+H+;71.0488:[C4H6O]+H+;75.044:[C3H4O2+2H]+H+;83.0857:[C6H12-H]+;85.0655:[C5H8O]+H+;99.0806:[C6H10O]+H+;109.1015:[C8H15-2H]+;111.1162:[C8H15]+;113.0964:[C7H12O]+H+ UHFFFAOYSA RAFYDKXYXRZODZ 117.05792629952973 55.0539_259.7;57.0327_223.8;71.0488_519.5;75.044_175.8;83.0857_307.7;85.0655_199.8;99.0806_679.3;109.1015_519.5;111.1162_395.6;113.0964_207.8 10 63 1089 1089_CNP0366817 0.701059746790048 1.0 InChI=1S/C12H16O3/c1-3-4-5-6-7-10-8-11(14-2)9-12(13)15-10/h3,8-9H,1,4-7H2,2H3 1256.0;348.0;708.0;448.0;1144.0;1068.0 2 79.0208:[c][c]c([c])O[C];84.0312:[c]([c]c=O)O[C];127.0752:[C]([C])[C][C]c([c])oc=O;133.1002:[C](=[C])[C][C][C][C][c][c][c][c];140.0497:c1([C])[c]c([c]c(=O)o1)O[C];169.0761:[C]([C])[C]c1[c]c([c]c(=O)o1)O[C] 208.109944372 CNP0241112 C12H16O3 79.0208:[C5H5O-2H]+;84.0312:[C4H4O2]+;127.0752:[C7H9O2+H]+H+;133.1002:[C10H12]+H+;140.0497:[C7H7O3]+H+;169.0761:[C9H11O3+H]+H+ UHFFFAOYSA WQWQHCFZHDDBLY 230.91299950075404 79.0208_357.5;84.0312_215.6;127.0752_315.5;133.1002_305.0;140.0497_278.7;169.0761_320.7 6 31 580 580_CNP0241112 0.8638241847696169 0.9945564951294078 InChI=1S/C12H16O3/c1-4-5-8(2)11-10(7-13)6-9(3)12(14)15-11/h5-6,13H,4,7H2,1-3H3 1420.0;348.0;708.0;1156.0;696.0;1060.0;1056.0 2 79.0208:c([C])([c][c])c=O;84.0312:c([C])([c])c(=O)o;91.0541:[C]([C])[C]=C([C])[c][c];127.0752:[C]([C])[C]=C([C])[c]oc=O;133.1002:[C]([C])[C]=C([C])[c][c][c][c][C];140.0497:c1([C])[c]c([C][O])[c]oc1=O;169.0761:[C]([C])[C]=C([C])c([c][C][O])oc=O 208.109944372 CNP0431198 C12H16O3 79.0208:[C5H4O-H]+;84.0312:[C4H4O2]+;91.0541:[C7H8-H]+;127.0752:[C7H9O2+H]+H+;133.1002:[C10H13]+;140.0497:[C7H7O3]+H+;169.0761:[C9H12O3]+H+ UHFFFAOYSA LQZCOANANYLYJD 229.65602346328865 79.0208_357.5;84.0312_215.6;91.0541_220.8;127.0752_315.5;133.1002_305.0;140.0497_278.7;169.0761_320.7 7 31 580 580_CNP0431198 0.8540778076765763 0.971408598277827 InChI=1S/C12H16O3/c1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13/h2-4,9-10H,1,5-8H2,(H,14,15) 1244.0;448.0;1144.0;1244.0;612.0;1044.0;1091.0 2 79.0208:[C](=[C])[C][C][C]=O;84.0312:[C]([C]C(=O)[O])[C];91.0541:[C](=[C])[C]=[C][C][C][C];127.0752:[C][C][C]([C]C(=O)[O])[C][C];133.1002:[C](=[C])[C]=[C][C][C]1[C][C][C][C]1;140.0497:[C]1[C][C]([C]C(=O)[O])[C]C1=O;169.0761:[C]([C])[C]1[C]([C][C]C1=O)[C]C(=O)[O] 208.109944372 CNP0337423 C12H16O3 79.0208:[C5H5O-2H]+;84.0312:[C4H5O2-H]+;91.0541:[C7H9-2H]+;127.0752:[C7H11O2]+;133.1002:[C10H13]+;140.0497:[C7H9O3-H]+;169.0761:[C9H12O3]+H+ UHFFFAOYSA GZTJZQTVWWHUNH 224.31087316915605 79.0208_357.5;84.0312_215.6;91.0541_220.8;127.0752_315.5;133.1002_305.0;140.0497_278.7;169.0761_320.7 7 31 580 580_CNP0337423 0.9852833700086033 0.917050124156392 InChI=1S/C12H16O3/c1-8(2)12(15-10(4)13)6-5-9(3)11(14)7-12/h5H,1,6-7H2,2-4H3 1244.0;1044.0;1144.0;448.0;696.0;1103.0 2 79.0208:[C][C]=[C]C([C])=O;84.0312:C([C])(=O)O[C][C];127.0752:C(=[C])([C])[C]([C])OC([C])=O;133.1002:[C]1[C]=C([C])[C][C][C]1C(=[C])[C];140.0497:[C](=[C])[C]([C][C]=O)OC([C])=O;169.0761:[C]1[C]=C([C])C([C][C]1OC([C])=O)=O 208.109944372 CNP0418025 C12H16O3 79.0208:[C5H5O-2H]+;84.0312:[C4H5O2-H]+;127.0752:[C7H10O2]+H+;133.1002:[C10H13]+;140.0497:[C7H7O3]+H+;169.0761:[C9H11O3+H]+H+ UHFFFAOYSA GEACSAQGZQDKCB 211.75879486149137 79.0208_357.5;84.0312_215.6;127.0752_315.5;133.1002_305.0;140.0497_278.7;169.0761_320.7 6 31 580 580_CNP0418025 0.9534047190361779 0.9160528041322624 InChI=1S/C12H16O3/c1-8-4-5-11(12(14)6-8)9(2)7-15-10(3)13/h4-6,9,14H,7H2,1-3H3 1672.0;896.0;1572.0;808.0;1224.0;908.0;1224.0;720.0 2 79.0208:[c][c][c][c][c][O];84.0312:[C][C]OC([C])=O;91.0541:[c]1[c]c([C])[c][c][c]1;115.0535:[c]1[c]c([C])[c][c]c1[C][C];127.0752:[C]([C])([C]OC([C])=O)[c][c];133.1002:[c]1[c]c([C])[c][c]c1[C]([C])[C];140.0497:[C]([C]OC([C])=O)c([c])[c][O];169.0761:[C]([C])([C]OC([C])=O)c([c])c([c])[O] 208.109944372 CNP0134357 C12H16O3 79.0208:[C5H4O-H]+;84.0312:[C4H6O2-2H]+;91.0541:[C7H5+H]+H+;115.0535:[C9H9-2H]+;127.0752:[C7H10O2]+H+;133.1002:[C10H12]+H+;140.0497:[C7H8O3]+;169.0761:[C9H12O3]+H+ UHFFFAOYSA FUTSRKUYVFCLHC 211.52850070325744 79.0208_357.5;84.0312_215.6;91.0541_220.8;115.0535_215.6;127.0752_315.5;133.1002_305.0;140.0497_278.7;169.0761_320.7 8 31 580 580_CNP0134357 0.8320343714409546 0.9027409307753153 InChI=1S/C12H16O3/c1-9(2)3-4-11-7-10(8-13)5-6-15-12(11)14/h3,5-7,11,13H,4,8H2,1-2H3 1068.0;348.0;1044.0;1156.0;708.0;1056.0 2 79.0208:[C](=[C]C(=[C])[C])[O];84.0312:[C](=[C])OC([C])=O;127.0752:[C]([C]=C([C])[C])[C]C(=O)[O];133.1002:[C]([C]=C([C])[C])[C][C]=[C][C]=[C];140.0497:[C]1=[C]C(=[C][C]C(=O)O1)[C][O];169.0761:[C]([C]=[C][C])[C]([C]=[C][C][O])C(=O)[O] 208.109944372 CNP0225583 C12H16O3 79.0208:[C5H3O]+;84.0312:[C4H3O2]+H+;127.0752:[C7H10O2]+H+;133.1002:[C10H13]+;140.0497:[C7H7O3]+H+;169.0761:[C9H11O3+H]+H+ UHFFFAOYSA GBGOKTDQCPDZMS 208.45461609743057 79.0208_357.5;84.0312_215.6;127.0752_315.5;133.1002_305.0;140.0497_278.7;169.0761_320.7 6 31 580 580_CNP0225583 0.8476456463612496 0.9026424588067832 InChI=1S/C12H16O3/c13-11-6-5-9-8-12(14)15-7-3-1-2-4-10(9)11/h1-2,9-10H,3-8H2 1592.0;1060.0;708.0;1903.0;696.0;696.0;1539.0 2 79.0208:[C](=[C])[C][C][C]=O;84.0312:[C]([C])[C]O[C]=O;91.0541:[C]([C])[C]1[C][C][C][C]1;127.0752:[C](=[C][C][C]OC([C])=O)[C];133.1002:[C](=[C][C])[C][C]1[C]([C][C][C]1)[C];140.0497:[C]1[C][C]([C]C(=O)[O])[C]C1=O;169.0761:[C]1[C][C]([C]C(=O)O[C][C])[C]C1=O 208.109944372 CNP0274371 C12H16O3 79.0208:[C5H5O-2H]+;84.0312:[C4H5O2-H]+;91.0541:[C7H9-2H]+;127.0752:[C7H10O2]+H+;133.1002:[C10H14-H]+;140.0497:[C7H8O3]+;169.0761:[C9H12O3]+H+ UHFFFAOYSA DINQMNROFIPFOH 208.43187763981012 79.0208_357.5;84.0312_215.6;91.0541_220.8;127.0752_315.5;133.1002_305.0;140.0497_278.7;169.0761_320.7 7 31 580 580_CNP0274371 0.979562630579501 0.8952340023411702 InChI=1S/C12H16O3/c1-2-3-8-12(14)10-7-5-4-6-9(10)11(13)15-12/h4,6,14H,2-3,5,7-8H2,1H3 1404.0;1044.0;1504.0;1451.0;696.0;1244.0;1404.0 2 79.0208:[C](=[C])C(=[C])[C]=O;84.0312:[C]([C])=[C]C(=O)[O];91.0541:[C]1[C]=[C]C(=[C][C]1)[C];120.9805:[C](=[C])C1=[C][C]([O])OC1=O;127.0752:[C]([C])[C][C]C([C]=[C])([O])[O];140.0497:[C]([C])[C]C1([C]=[C]C(=O)O1)[O];169.0761:[C]([C])[C][C]C1(C([C])=[C]C(=O)O1)[O] 208.109944372 CNP0337689 C12H16O3 79.0208:[C5H2O]+H+;84.0312:[C4H2O2+H]+H+;91.0541:[C7H6]+H+;120.9805:[C6H3O3-2H]+;127.0752:[C7H10O2]+H+;140.0497:[C7H7O3]+H+;169.0761:[C9H12O3]+H+ UHFFFAOYSA JGIFAEPLZJPSHA 206.7211687356647 79.0208_357.5;84.0312_215.6;91.0541_220.8;120.9805_736.1;127.0752_315.5;140.0497_278.7;169.0761_320.7 7 31 580 580_CNP0337689 0.9075461557842405 0.8808798913316481 InChI=1S/C12H16O3/c1-2-10(13)6-3-4-7-11-8-5-9-12(14)15-11/h3-7,9-11,13H,2,8H2,1H3 1256.0;708.0;1044.0;908.0;696.0;1156.0;1332.0 2 79.0208:[C]([C]=[C])=[C][C][O];84.0312:[C][C]=[C]C(=O)[O];91.0541:[C]([C])[C][C]=[C][C]=[C];127.0752:[C]([C]=[C][C]([C])[O])=[C][C][O];133.1002:[C]([C])[C][C]=[C][C]=[C][C][C][C];140.0497:[C]([C]=[C][C][O])=[C][C]O[C]=O;169.0761:[C]([C])[C]([C]=[C][C]=[C][C]O[C]=O)[O] 208.109944372 CNP0278823 C12H16O3 79.0208:[C5H5O-2H]+;84.0312:[C4H4O2]+;91.0541:[C7H9-2H]+;127.0752:[C7H9O2+H]+H+;133.1002:[C10H13]+;140.0497:[C7H7O3]+H+;169.0761:[C9H12O3]+H+ UHFFFAOYSA BYYWZVWSGWORCW 203.40661790728916 79.0208_357.5;84.0312_215.6;91.0541_220.8;127.0752_315.5;133.1002_305.0;140.0497_278.7;169.0761_320.7 7 31 580 580_CNP0278823 0.8571044740246645 0.8770051982963525 InChI=1S/C12H16O3/c1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13/h3-4,6-7,9-10H,2,5,8H2,1H3,(H,14,15) 796.0;348.0;1060.0;1144.0;1144.0;1091.0 2 79.0208:[C]1=[C][C][C]C1=O;84.0312:[C]([C])[C]C(=O)[O];127.0752:[C](=[C])[C][C][C][C]C(=O)[O];133.1002:[C]([C])[C]=[C][C][C]1[C][C]=[C][C]1;140.0497:[C]1=[C][C]([C]C(=O)[O])[C]C1=O;169.0761:[C]([C])=[C][C][C]([C][C]C(=O)[O])[C]=O 208.109944372 CNP0255727 C12H16O3 79.0208:[C5H4O-H]+;84.0312:[C4H5O2-H]+;127.0752:[C7H9O2+H]+H+;133.1002:[C10H13]+;140.0497:[C7H7O3]+H+;169.0761:[C9H11O3+H]+H+ UHFFFAOYSA KJWUKJXAYNQYSS 202.51190091636437 79.0208_357.5;84.0312_215.6;127.0752_315.5;133.1002_305.0;140.0497_278.7;169.0761_320.7 6 31 580 580_CNP0255727 0.9565417752506356 0.8667233915124635 InChI=1S/C12H16O3/c1-2-5-9-8-11-10(15-11)6-3-4-7-12(13)14-9/h3-4,6-7,9-11H,2,5,8H2,1H3 808.0;972.0;808.0;1516.0;960.0;696.0;1892.0 2 79.0208:[C]([C]=[C])=[C][C]=O;84.0312:[C]([C])=[C]C(=O)[O];91.0541:[C]([C]=[C][C][C][C])=[C];127.0752:[C]([C])[C][C]OC([C]=[C])=O;133.1002:[C]([C])[C][C][C][C][C][C]=[C][C];140.0497:[C]([C]=[C][C]1[C]O1)=[C]C(=O)[O];169.0761:[C]([C])[C][C]([C][C]1[C]([C])O1)O[C]=O 208.109944372 CNP0302876 C12H16O3 79.0208:[C5H4O-H]+;84.0312:[C4H3O2]+H+;91.0541:[C7H8-H]+;127.0752:[C7H10O2]+H+;133.1002:[C10H15-2H]+;140.0497:[C7H6O3+H]+H+;169.0761:[C9H13O3]+ UHFFFAOYSA PBTXLWGLUDWVOG 200.1376980716093 79.0208_357.5;84.0312_215.6;91.0541_220.8;127.0752_315.5;133.1002_305.0;140.0497_278.7;169.0761_320.7 7 31 580 580_CNP0302876 0.8829682836821557 0.8666300611604406 InChI=1S/C12H16O3/c1-9-4-6-11(7-5-9)12(3,14)8-15-10(2)13/h4-7,14H,8H2,1-3H3 1572.0;1784.0;348.0;1224.0;908.0;1684.0;720.0 2 84.0312:C([C])([C][O])([c])[O];91.0541:[c]1[c]c([C])[c][c][c]1;115.0535:[c]1[c]c([C])[c][c]c1[C][C];127.0752:[c]([c])c([c])C([C])([C][O])[O];133.1002:[c]1[c]c([C])[c][c]c1[C]([C])[C];140.0497:c([c])([c])C([C])([C]O[C]=O)[O];169.0761:[c]([c])c([c])C([C])([C]OC([C])=O)[O] 208.109944372 CNP0236641 C12H16O3 84.0312:[C4H6O2-2H]+;91.0541:[C7H7]+;115.0535:[C9H9-2H]+;127.0752:[C7H9O2+H]+H+;133.1002:[C10H12]+H+;140.0497:[C7H8O3]+;169.0761:[C9H12O3]+H+ UHFFFAOYSA QRGXNNLNKJPFIX 200.11614688007927 84.0312_215.6;91.0541_220.8;115.0535_215.6;127.0752_315.5;133.1002_305.0;140.0497_278.7;169.0761_320.7 7 31 580 580_CNP0236641 0.8118843930890183 0.8440457962659262 InChI=1S/C12H16O3/c1-7-5-10(13)9-6-8(7)12(9,2)4-3-11(14)15/h5,8-9H,3-4,6H2,1-2H3,(H,14,15) 1592.0;1144.0;1492.0;1539.0;696.0;1044.0;1091.0 2 79.0208:C([C])(=[C][C]=O)[C];84.0312:[C]([C]C(=O)[O])[C];91.0541:C1([C])=[C][C][C][C][C]1;127.0752:[C]([C]C(=O)[O])[C]([C])[C][C];133.1002:C1([C])=[C][C][C]2[C][C]1C2([C])[C];140.0497:[C]([C]C(=O)[O])[C]([C])[C][C]=O;169.0761:[C]([C]C(=O)[O])C1([C])[C][C][C]1[C]=O 208.109944372 CNP0072811 C12H16O3 79.0208:[C5H5O-2H]+;84.0312:[C4H5O2-H]+;91.0541:[C7H8-H]+;127.0752:[C7H11O2]+;133.1002:[C10H13]+;140.0497:[C7H9O3-H]+;169.0761:[C9H12O3]+H+ UHFFFAOYSA ONBITTFKDNJNTM 194.90114653176735 79.0208_357.5;84.0312_215.6;91.0541_220.8;127.0752_315.5;133.1002_305.0;140.0497_278.7;169.0761_320.7 7 31 580 580_CNP0072811 1.0 0.8424516263558691 InChI=1S/C12H16O3/c1-5-6-8(2)10-7-11(14-4)9(3)12(13)15-10/h6-7H,5H2,1-4H3 1256.0;348.0;1056.0;1508.0;1060.0;1068.0 2 79.0208:C([C])(=[C])c([c])o;84.0312:[c]([c]c=O)O[C];127.0752:[C]([C])[C]=C([C])[c]oc=O;133.1002:[C]([C])[C]=C([C])[c][c][c][c][C];140.0497:c1([C])c([c][c]oc1=O)O[C];169.0761:[C]([C])=C([C])c([c][c]O[C])oc=O 208.109944372 CNP0210139 C12H16O3 79.0208:[C5H5O-2H]+;84.0312:[C4H3O2]+H+;127.0752:[C7H9O2+H]+H+;133.1002:[C10H12]+H+;140.0497:[C7H7O3]+H+;169.0761:[C9H10O3+2H]+H+ UHFFFAOYSA KZSUTXHYJQMHKM 194.53303197612223 79.0208_357.5;84.0312_215.6;127.0752_315.5;133.1002_305.0;140.0497_278.7;169.0761_320.7 6 31 580 580_CNP0210139 0.7809652929334875 0.8424516263558691 InChI=1S/C12H16O3/c1-5-9(6-2)11-7-10(14-4)8(3)12(13)15-11/h5,7H,6H2,1-4H3 1256.0;348.0;1056.0;1508.0;1060.0;1068.0 2 79.0208:[C]([C])=[C]c([c])o;84.0312:[c]([c]c=O)O[C];127.0752:[C]([C])=C([C][C])[c]oc=O;133.1002:[C]([C])=C([C][C])[c][c][c][c][C];140.0497:c1([C])c([c][c]oc1=O)O[C];169.0761:[C]([C])C(=[C])c([c][c]O[C])oc=O 208.109944372 CNP0357342 C12H16O3 79.0208:[C5H5O-2H]+;84.0312:[C4H3O2]+H+;127.0752:[C7H9O2+H]+H+;133.1002:[C10H12]+H+;140.0497:[C7H7O3]+H+;169.0761:[C9H10O3+2H]+H+ UHFFFAOYSA WOFOASAKJXKYLB 194.53303197612223 79.0208_357.5;84.0312_215.6;127.0752_315.5;133.1002_305.0;140.0497_278.7;169.0761_320.7 6 31 580 580_CNP0357342 0.782661285162202 0.8379084778608733 InChI=1S/C12H16O3/c1-7(2)10(14)9-8(13)5-6-12(3,4)11(9)15/h5-7,9H,1-4H3 1244.0;696.0;1408.0;1144.0;1244.0;1060.0 2 79.0208:[C](=[C])[C]([C])[C]=O;84.0312:C([C])([C][C]=O)=O;120.9805:[C]=[C]C([C]([C]=O)[C]=O)=O;127.0752:[C]([C])([C])C([C]C([C])=O)=O;140.0497:[C]([C])([C])C([C]([C]=O)[C]=O)=O;169.0761:[C]([C])C([C]([C]=O)C([C]([C])[C])=O)=O 208.109944372 CNP0191456 C12H16O3 79.0208:[C5H5O-2H]+;84.0312:[C4H2O2+H]+H+;120.9805:[C6H3O3-2H]+;127.0752:[C7H9O2+H]+H+;140.0497:[C7H8O3]+;169.0761:[C9H11O3+H]+H+ UHFFFAOYSA KGJFFBOOYRBYNK 193.4839599299654 79.0208_357.5;84.0312_215.6;120.9805_736.1;127.0752_315.5;140.0497_278.7;169.0761_320.7 6 31 580 580_CNP0191456 0.9413410146610212 0.8177351018975152 InChI=1S/C12H16O3/c1-7-9(13)4-3-8-5-10(14)11(15)6-12(7,8)2/h3-5,7,10-11,14-15H,6H2,1-2H3 1044.0;1756.0;1044.0;1856.0;1144.0;696.0;1439.0 2 79.0208:[C](=[C][C]=[C])[C]=O;84.0312:[C]=[C][C]([C][O])[O];91.0541:[C]([C])[C]([C])C([C])=[C];127.0752:[C]1=[C][C]([C]([C][C]1[C])[O])[O];133.1002:[C]1=[C]C(=[C])C([C])([C])[C]([C])[C]1;140.0497:[C](=[C][C]=[C][C]([C][O])[O])[C]=O;169.0761:[C]1=[C][C]([C]([C]C1([C])[C][C]=O)[O])[O] 208.109944372 CNP0357212 C12H16O3 79.0208:[C5H3O]+;84.0312:[C4H5O2-H]+;91.0541:[C7H9-2H]+;127.0752:[C7H10O2]+H+;133.1002:[C10H12]+H+;140.0497:[C7H7O3]+H+;169.0761:[C9H11O3+H]+H+ UHFFFAOYSA JWUYTXSKGNYNRH 188.82566517621 79.0208_357.5;84.0312_215.6;91.0541_220.8;127.0752_315.5;133.1002_305.0;140.0497_278.7;169.0761_320.7 7 31 580 580_CNP0357212 0.9660417146089052 0.8061012171575849 InChI=1S/C12H16O3/c1-2-3-7-10-11-8(12(14)15-10)5-4-6-9(11)13/h4-5,9-10,13H,2-3,6-7H2,1H3 1404.0;808.0;1144.0;696.0;1308.0;1504.0 2 79.0208:[C](=[C])C(=[C])[C]=O;84.0312:[C]([C])[C]O[C]=O;127.0752:[C]([C])[C][C][C]([C])O[C]=O;133.1002:[C]([C])[C][C][C][C]=[C][C]=[C][C];140.0497:[C]1=[C][C][C]([C]=C1C(=O)[O])[O];169.0761:[C]([C])[C][C][C]1C(=[C]C(=O)O1)[C][O] 208.109944372 CNP0203151 C12H16O3 79.0208:[C5H2O]+H+;84.0312:[C4H5O2-H]+;127.0752:[C7H10O2]+H+;133.1002:[C10H14-H]+;140.0497:[C7H6O3+H]+H+;169.0761:[C9H12O3]+H+ UHFFFAOYSA BPZGLXVGANTPTC 186.13924995506665 79.0208_357.5;84.0312_215.6;127.0752_315.5;133.1002_305.0;140.0497_278.7;169.0761_320.7 6 31 580 580_CNP0203151 0.8640254090772099 0.8041826281666384 InChI=1S/C12H16O3/c1-7(2)10-6-11(14)8(3)5-12(10)15-9(4)13/h5-7,14H,1-4H3 1772.0;1224.0;1224.0;1784.0;1224.0;1224.0;720.0 2 79.0208:[c]([C])c([c][c])[O];84.0312:C([C])(=O)O[c][c];91.0541:[C]([C])([C])c([c])[c][c];127.0752:[C]([C])([C])[c][c]OC([C])=O;133.1002:[C]([C])([C])c1[c][c]c([C])[c][c]1;140.0497:c([C])([c][c]OC([C])=O)[c][O];169.0761:[C]([C])([C])c([c][c][O])[c]OC([C])=O 208.109944372 CNP0340243 C12H16O3 79.0208:[C5H5O-2H]+;84.0312:[C4H4O2]+;91.0541:[C7H9-2H]+;127.0752:[C7H10O2]+H+;133.1002:[C10H12]+H+;140.0497:[C7H8O3]+;169.0761:[C9H12O3]+H+ UHFFFAOYSA GVKOUUKWAMUVSI 185.69622281635804 79.0208_357.5;84.0312_215.6;91.0541_220.8;127.0752_315.5;133.1002_305.0;140.0497_278.7;169.0761_320.7 7 31 580 580_CNP0340243 0.7772053823343916 0.7979571888417804 InChI=1S/C12H16O3/c1-3-4-5-6-9-7-10(13)8-11(15-2)12(9)14/h7-8H,3-6H2,1-2H3 1244.0;696.0;1408.0;1508.0;808.0;1508.0 2 79.0208:[C]([C])C(=[C])[C]=O;84.0312:[C]([C]=[C]O[C])=O;120.9805:[C]1=[C]C([C]=C(C1=O)[O])=O;127.0752:[C]([C])[C]C(C(=[C])O[C])=O;140.0497:[C]([C])C(C(=[C][C]=O)O[C])=O;169.0761:[C]([C])[C][C]C(C(=[C][C]=O)O[C])=O 208.109944372 CNP0193014 C12H16O3 79.0208:[C5H5O-2H]+;84.0312:[C4H4O2]+;120.9805:[C6H2O3-H]+;127.0752:[C7H8O2+2H]+H+;140.0497:[C7H6O3+H]+H+;169.0761:[C9H10O3+2H]+H+ UHFFFAOYSA WLWIMKWZMGJRBS 184.25868794864516 79.0208_357.5;84.0312_215.6;120.9805_736.1;127.0752_315.5;140.0497_278.7;169.0761_320.7 6 31 580 580_CNP0193014 0.8851756432007922 0.7891335552418728 InChI=1S/C12H16O3/c1-6-5-8(15-7(2)13)10-11(14)9(6)12(10,3)4/h5,8-10H,1-4H3 1244.0;1060.0;1656.0;696.0;1144.0;1103.0 2 79.0208:C1([C][C]([C])[C]1)=O;84.0312:C([C])(=O)O[C][C];127.0752:[C]([C])=[C][C]([C])OC([C])=O;133.1002:C1([C])=[C][C][C]2[C][C]1C2([C])[C];140.0497:C([C])(=O)O[C]([C])[C]C([C])=O;169.0761:C([C])(=O)O[C][C]1C([C]C1([C])[C])=O 208.109944372 CNP0107815 C12H16O3 79.0208:[C5H5O-2H]+;84.0312:[C4H5O2-H]+;127.0752:[C7H9O2+H]+H+;133.1002:[C10H13]+;140.0497:[C7H7O3]+H+;169.0761:[C9H12O3]+H+ UHFFFAOYSA KGXJGLWCNAGVOS 182.22119624759483 79.0208_357.5;84.0312_215.6;127.0752_315.5;133.1002_305.0;140.0497_278.7;169.0761_320.7 6 31 580 580_CNP0107815 0.8952483821284574 0.7877153984092458 InChI=1S/C12H16O3/c1-7(2)10-6-12(15-9(4)13)8(3)5-11(10)14/h5-7,14H,1-4H3 1772.0;1224.0;1224.0;1684.0;1224.0;1684.0;720.0 2 79.0208:[c]([C])[c]c([c])[O];84.0312:C([C])(=O)O[c][c];91.0541:[C]([C])([C])c([c])[c][c];127.0752:[C]([C])([C])c([c][c][O])[c][O];133.1002:[C]([C])([C])c1[c][c]c([C])[c][c]1;140.0497:c([C])([c][c][O])[c]OC([C])=O;169.0761:[C]([C])([C])c([c][c]OC([C])=O)[c][O] 208.109944372 CNP0245370 C12H16O3 79.0208:[C5H5O-2H]+;84.0312:[C4H4O2]+;91.0541:[C7H8-H]+;127.0752:[C7H9O2+H]+H+;133.1002:[C10H12]+H+;140.0497:[C7H8O3]+;169.0761:[C9H12O3]+H+ UHFFFAOYSA CWCSFUVEQALPSV 181.89372539961045 79.0208_357.5;84.0312_215.6;91.0541_220.8;127.0752_315.5;133.1002_305.0;140.0497_278.7;169.0761_320.7 7 31 580 580_CNP0245370 0.7695296420156522 0.7822832904066707 InChI=1S/C12H16O3/c1-7(2)10-6-5-8(3)12(11(10)14)15-9(4)13/h5-7,14H,1-4H3 1784.0;1224.0;1572.0;1684.0;1224.0;1684.0;720.0 2 79.0208:c([C])([c])[c][c][O];84.0312:C([C])(=O)O[c][c];91.0541:[c]([c])c([C]([C])[C])[c];127.0752:[C]([C])([C])c([c])c([c][O])[O];133.1002:[c]1[c]c([C])[c][c]c1[C]([C])[C];140.0497:c([C])([c])c([c][O])OC([C])=O;169.0761:[C]([C])([C])c([c])c([c]OC([C])=O)[O] 208.109944372 CNP0222629 C12H16O3 79.0208:[C5H5O-2H]+;84.0312:[C4H3O2]+H+;91.0541:[C7H8-H]+;127.0752:[C7H9O2+H]+H+;133.1002:[C10H12]+H+;140.0497:[C7H8O3]+;169.0761:[C9H12O3]+H+ UHFFFAOYSA IBNFOXCGDBXGSV 180.63938104712375 79.0208_357.5;84.0312_215.6;91.0541_220.8;127.0752_315.5;133.1002_305.0;140.0497_278.7;169.0761_320.7 7 31 580 580_CNP0222629 0.7649174066240012 0.7624178964534046 InChI=1S/C12H16O3/c1-9-4-2-3-5-10(9)6-7-11(13)8-12(14)15/h2-5,11,13H,6-8H2,1H3,(H,14,15) 808.0;1672.0;348.0;1224.0;1784.0;908.0 2 84.0312:[C]([C])[C]C(=O)[O];91.0541:[c]1[c][c]c([C])[c][c]1;127.0752:[C]([C][c][c])[C][C]C(=O)[O];133.1002:[c]1[c][c]c([C])c([c]1)[C][C][C];140.0497:[C]([C][c][c])[C]([C]C(=O)[O])[O];169.0761:[C]([C][c]c([C])[c])[C]([C]C(=O)[O])[O] 208.109944372 CNP0081058 C12H16O3 84.0312:[C4H5O2-H]+;91.0541:[C7H7]+;127.0752:[C7H8O2+2H]+H+;133.1002:[C10H10+2H]+H+;140.0497:[C7H9O3-H]+;169.0761:[C9H13O3]+ UHFFFAOYSA BRLUQFLACKRURL 176.05220334311096 84.0312_215.6;91.0541_220.8;127.0752_315.5;133.1002_305.0;140.0497_278.7;169.0761_320.7 6 31 580 580_CNP0081058 0.7771573145371353 0.7565308745852044 InChI=1S/C12H16O3/c1-7-5-11-10(4-3-9(7)6-13)8(2)12(14)15-11/h3,6-8,10-11H,4-5H2,1-2H3 1244.0;1044.0;1656.0;1144.0;696.0;1256.0 2 79.0208:[C][C]=C([C]=O)[C];84.0312:[C]1[C]C(=O)O[C]1;127.0752:[C]1([C])[C]([C])[C]([C])OC1=O;133.1002:[C]1[C]=[C][C]([C])[C][C][C]1[C][C];140.0497:[C]([C])([C][C]O[C]=O)[C][C]=O;169.0761:[C][C]=C([C]=O)[C]([C])[C][C]O[C]=O 208.109944372 CNP0098539 C12H16O3 79.0208:[C5H5O-2H]+;84.0312:[C4H3O2]+H+;127.0752:[C7H10O2]+H+;133.1002:[C10H15-2H]+;140.0497:[C7H8O3]+;169.0761:[C9H11O3+H]+H+ UHFFFAOYSA AACLWACKHXOGDA 174.69281346539833 79.0208_357.5;84.0312_215.6;127.0752_315.5;133.1002_305.0;140.0497_278.7;169.0761_320.7 6 31 580 580_CNP0098539 0.9014610035477212 0.7514732483231505 InChI=1S/C12H16O3/c1-4-5-8(2)11-7-6-10(9(3)13)12(14)15-11/h5-7,9,13H,4H2,1-3H3 1168.0;348.0;1056.0;1420.0;1508.0;1060.0 2 79.0208:[C]([C])c([c])c=O;84.0312:c([c])([C][O])c=O;91.0541:[C]([C])=C([C])[c][c][c];127.0752:[C]([C])[C]=C([C])[c]oc=O;140.0497:[c]1[c]c([C]([C])[O])c(=O)o[c]1;169.0761:C([C])(=[C])c([c])oc([c][C]([C])[O])=O 208.109944372 CNP0071837 C12H16O3 79.0208:[C5H4O-H]+;84.0312:[C4H3O2]+H+;91.0541:[C7H8-H]+;127.0752:[C7H9O2+H]+H+;140.0497:[C7H7O3]+H+;169.0761:[C9H10O3+2H]+H+ UHFFFAOYSA VSEOEXSPCMUHTQ 173.52494181487367 79.0208_357.5;84.0312_215.6;91.0541_220.8;127.0752_315.5;140.0497_278.7;169.0761_320.7 6 31 580 580_CNP0071837 0.7383155139507053 0.7416426116441837 InChI=1S/C12H16O3/c1-2-7-5-9-8(3-4-11(9)13)10(6-7)12(14)15/h6-9H,2-5H2,1H3,(H,14,15) 960.0;1044.0;1144.0;696.0;1144.0 2 84.0312:[C][C]=[C]C(=O)[O];127.0752:[C]([C])[C]([C])[C]=[C]C(=O)[O];133.1002:[C]([C])[C]1[C][C][C]([C][C])[C]=[C]1;140.0497:[C]1[C][C]([C]C1=O)[C]C(=O)[O];169.0761:[C]([C])[C]([C][C][C]=O)[C]=[C]C(=O)[O] 208.109944372 CNP0276170 C12H16O3 84.0312:[C4H3O2]+H+;127.0752:[C7H10O2]+H+;133.1002:[C10H14-H]+;140.0497:[C7H7O3]+H+;169.0761:[C9H11O3+H]+H+ UHFFFAOYSA ONMAUQRMJXNSCG 171.2549200123313 84.0312_215.6;127.0752_315.5;133.1002_305.0;140.0497_278.7;169.0761_320.7 5 31 580 580_CNP0276170 0.9719564219482737 0.7394590229359322 InChI=1S/C12H16O3/c1-3-15-12(14)8-11(13)10-7-5-4-6-9(10)2/h4-7,11,13H,3,8H2,1-2H3 1772.0;1572.0;1584.0;348.0;1224.0;908.0;1784.0 2 79.0208:[c]([c])[c][c][C][O];84.0312:[C]([C][C]=O)([c])[O];91.0541:[c]1[c][c]c([C])[c][c]1;115.0535:[c]1[c][c]c([C])c([c]1)[C][C];127.0752:c([C])([c])[c][C]([C][C]=O)[O];140.0497:[c]([c])[c][C]([C]C(=O)O[C])[O];169.0761:[C]([C])OC([C][C]([c]c([C])[c])[O])=O 208.109944372 CNP0296270 C12H16O3 79.0208:[C5H5O-2H]+;84.0312:[C4H4O2]+;91.0541:[C7H7]+;115.0535:[C9H9-2H]+;127.0752:[C7H8O2+2H]+H+;140.0497:[C7H8O3]+;169.0761:[C9H13O3]+ UHFFFAOYSA ROEXEQUWIZEEDC 170.750700994033 79.0208_357.5;84.0312_215.6;91.0541_220.8;115.0535_215.6;127.0752_315.5;140.0497_278.7;169.0761_320.7 7 31 580 580_CNP0296270 0.7464158562549552 0.7290872206586466 InChI=1S/C12H16O3/c1-5-6(2)9-7(3)11(13)8(4)10(9)12(14)15/h6,10H,4-5H2,1-3H3,(H,14,15) 960.0;696.0;1144.0;960.0;1144.0 2 84.0312:[C](=[C])[C]C(=O)[O];127.0752:[C]([C])[C]([C])[C][C]C(=O)[O];133.1002:[C]([C])[C]([C])C(=[C][C])[C][C]=[C];140.0497:[C]([C])C(C(=[C])[C]C(=O)[O])=O;169.0761:[C]([C])([C])C(=C([C])[C]=O)[C]C(=O)[O] 208.109944372 CNP0431764 C12H16O3 84.0312:[C4H4O2]+;127.0752:[C7H11O2]+;133.1002:[C10H14-H]+;140.0497:[C7H7O3]+H+;169.0761:[C9H11O3+H]+H+ UHFFFAOYSA MZCVJQJMKGISLR 168.35571701995622 84.0312_215.6;127.0752_315.5;133.1002_305.0;140.0497_278.7;169.0761_320.7 5 31 580 580_CNP0431764 0.8923483336494984 0.7266373868981427 InChI=1S/C12H16O3/c1-2-4-10(14)7-9-5-3-6-12(15)11(9)8-13/h2-6,10,13-15H,7-8H2,1H3 1572.0;1324.0;1672.0;1684.0;448.0;1672.0 2 79.0208:[c][c][c]c([c])[O];84.0312:[c]([C][O])c([c])[O];91.0541:[C]([C])=[C][C][C][c][c];127.0752:[C](=[C])[C]([C][c][c][C][O])[O];140.0497:c([c])([C][C][O])c([C][O])[c][O];169.0761:[c]1[c][c]c(c([C][O])c1[C][C][O])[O] 208.109944372 CNP0132935 C12H16O3 79.0208:[C5H3O]+;84.0312:[C4H5O2-H]+;91.0541:[C7H8-H]+;127.0752:[C7H9O2+H]+H+;140.0497:[C7H9O3-H]+;169.0761:[C9H11O3+H]+H+ UHFFFAOYSA OUIAYMYHBTUCQR 167.79001855804006 79.0208_357.5;84.0312_215.6;91.0541_220.8;127.0752_315.5;140.0497_278.7;169.0761_320.7 6 31 580 580_CNP0132935 0.7474311893673559 0.7265707354602855 InChI=1S/C12H16O3/c1-2-3-4-11-10-7-8(13)5-6-9(10)12(14)15-11/h5-6,8,11,13H,2-4,7H2,1H3 1404.0;808.0;1144.0;1144.0;1920.0;1504.0 2 79.0208:[C](=[C])C(=[C])[C]=O;84.0312:[C]([C])[C]O[C]=O;127.0752:[C]([C])[C][C][C]OC([C])=O;133.1002:[C]([C])[C][C][C]C([C])=[C][C]=[C];140.0497:[C]1=[C][C]([C][C]=C1C(=O)[O])[O];169.0761:[C]([C])[C][C]1C([C][C][O])=[C]C(=O)O1 208.109944372 CNP0085940 C12H16O3 79.0208:[C5H2O]+H+;84.0312:[C4H5O2-H]+;127.0752:[C7H10O2]+H+;133.1002:[C10H14-H]+;140.0497:[C7H6O3+H]+H+;169.0761:[C9H11O3+H]+H+ UHFFFAOYSA KJURTCMSBATNFW 167.7746278746034 79.0208_357.5;84.0312_215.6;127.0752_315.5;133.1002_305.0;140.0497_278.7;169.0761_320.7 6 31 580 580_CNP0085940 0.8299648834792704 0.7258662120044679 InChI=1S/C12H16O3/c1-5-6-9-7-11(14-3)12(15-4)8-10(9)13-2/h5,7-8H,1,6H2,2-4H3 1684.0;1584.0;1584.0;1584.0;448.0;1672.0 2 79.0208:[c]([c])c([c])O[C];84.0312:c([c])([c]O[C])[O];91.0541:[C](=[C])[C]c([c])[c][c];127.0752:[c]([C])c([c][c]O[C])O[C];140.0497:[c]([c]c(c([c])O[C])O[C])[O];169.0761:[c]1[c]c(c([c]c1O[C])O[C])O[C] 208.109944372 CNP0143891 C12H16O3 79.0208:[C5H4O-H]+;84.0312:[C4H4O2]+;91.0541:[C7H6]+H+;127.0752:[C7H9O2+H]+H+;140.0497:[C7H8O3]+;169.0761:[C9H11O3+H]+H+ UHFFFAOYSA AUNAUZZQBAIQFJ 167.61194425020193 79.0208_357.5;84.0312_215.6;91.0541_220.8;127.0752_315.5;140.0497_278.7;169.0761_320.7 6 31 580 580_CNP0143891 0.7349145517558708 0.7257440400112369 InChI=1S/C12H16O3/c13-11-8-5-4-7-10(11)6-2-1-3-9-12(14)15/h4-5,7-8,13H,1-3,6,9H2,(H,14,15) 1672.0;808.0;1224.0;908.0;1224.0;808.0 2 79.0208:[c]([c])c([c][c])[O];91.0541:[c]1[c][c]c([C])[c][c]1;115.0535:[C]([C])[C]c1[c][c][c][c][c]1;127.0752:[C]([C][C][C]C(=O)[O])[C][c];133.1002:[C]([C][C])[C]c1[c][c][c][c][c]1;169.0761:[C]([C][C][C]C(=O)[O])[C]c([c])[c][O] 208.109944372 CNP0194118 C12H16O3 79.0208:[C5H4O-H]+;91.0541:[C7H5+H]+H+;115.0535:[C9H9-2H]+;127.0752:[C7H11O2]+;133.1002:[C10H11+H]+H+;169.0761:[C9H13O3]+ UHFFFAOYSA SMYWKSLAJMPFSS 167.58373314878995 79.0208_357.5;91.0541_220.8;115.0535_215.6;127.0752_315.5;133.1002_305.0;169.0761_320.7 6 31 580 580_CNP0194118 0.7840353372914474 0.7255041152975377 InChI=1S/C12H16O3/c13-9-11-7-2-1-5-10(11)6-3-4-8-12(14)15/h1-2,5,7,13H,3-4,6,8-9H2,(H,14,15) 1772.0;796.0;1224.0;896.0;1224.0;808.0 2 79.0208:[c]([c])c([C][O])[c];91.0541:[c]1[c][c]c([C])[c][c]1;115.0535:[c]1[c][c]c([C][C][C])[c][c]1;127.0752:[C]([C][C][c][c])[C]C(=O)[O];133.1002:[c]1[c][c]c([C][C][C])c([c]1)[C];169.0761:[C]([C][C]c([c])[c][C][O])[C]C(=O)[O] 208.109944372 CNP0201270 C12H16O3 79.0208:[C5H5O-2H]+;91.0541:[C7H5+H]+H+;115.0535:[C9H9-2H]+;127.0752:[C7H10O2]+H+;133.1002:[C10H11+H]+H+;169.0761:[C9H13O3]+ UHFFFAOYSA LCSOUBBWDOVFFI 167.52833141349532 79.0208_357.5;91.0541_220.8;115.0535_215.6;127.0752_315.5;133.1002_305.0;169.0761_320.7 6 31 580 580_CNP0201270 0.7637692250751695 0.7247001004470207 InChI=1S/C12H16O3/c1-5-6-9-7-10(13-2)12(15-4)11(8-9)14-3/h5,7-8H,1,6H2,2-4H3 1772.0;1584.0;1584.0;1584.0;448.0;1672.0 2 79.0208:[c]([c])[c][c]O[C];84.0312:c([c])([c]O[C])[O];91.0541:[C](=[C])[C]c([c])[c][c];127.0752:[c]([C])[c]c([c]O[C])O[C];140.0497:c([c])(c(c([c])O[C])O[C])[O];169.0761:[c]1[c]c(c(c([c]1)O[C])O[C])O[C] 208.109944372 CNP0286854 C12H16O3 79.0208:[C5H5O-2H]+;84.0312:[C4H4O2]+;91.0541:[C7H6]+H+;127.0752:[C7H9O2+H]+H+;140.0497:[C7H8O3]+;169.0761:[C9H11O3+H]+H+ UHFFFAOYSA BPLQKQKXWHCZSS 167.3426739327193 79.0208_357.5;84.0312_215.6;91.0541_220.8;127.0752_315.5;140.0497_278.7;169.0761_320.7 6 31 580 580_CNP0286854 0.7366544146404262 0.7229004682436464 InChI=1S/C12H16O3/c1-5-6-9-7-11(14-3)12(15-4)8-10(9)13-2/h5-8H,1-4H3 1684.0;1584.0;1584.0;1584.0;448.0;1772.0 2 79.0208:[c]([c])c([c])O[C];84.0312:c([c])([c]O[C])[O];91.0541:[C]([C])=[C]c([c])[c][c];127.0752:[c][c]c(c([c])O[C])O[C];140.0497:[c]([c]c(c([c])O[C])O[C])[O];169.0761:[c]1[c]c(c([c]c1O[C])O[C])O[C] 208.109944372 CNP0204500 C12H16O3 79.0208:[C5H4O-H]+;84.0312:[C4H4O2]+;91.0541:[C7H6]+H+;127.0752:[C7H8O2+2H]+H+;140.0497:[C7H8O3]+;169.0761:[C9H11O3+H]+H+ UHFFFAOYSA RKFAZBXYICVSKP 166.92711546264 79.0208_357.5;84.0312_215.6;91.0541_220.8;127.0752_315.5;140.0497_278.7;169.0761_320.7 6 31 580 580_CNP0204500 0.7257000609011731 0.7229004682436464 InChI=1S/C12H16O3/c1-5-6-9-7-8-10(13-2)12(15-4)11(9)14-3/h5-8H,1-4H3 1684.0;1584.0;1584.0;1584.0;448.0;1772.0 2 79.0208:[c]([c])[c][c]O[C];84.0312:c([c])([c]O[C])[O];91.0541:[C]([C])=[C]c([c][c])[c];127.0752:[C](=[C])[c]c([c]O[C])O[C];140.0497:[c]([c])c(c([c]O[C])O[C])[O];169.0761:[c]1[c][c]c(c(c1O[C])O[C])O[C] 208.109944372 CNP0265837 C12H16O3 79.0208:[C5H4O-H]+;84.0312:[C4H4O2]+;91.0541:[C7H6]+H+;127.0752:[C7H8O2+2H]+H+;140.0497:[C7H8O3]+;169.0761:[C9H11O3+H]+H+ UHFFFAOYSA BWDCJRUCCWZCIY 166.92711546264 79.0208_357.5;84.0312_215.6;91.0541_220.8;127.0752_315.5;140.0497_278.7;169.0761_320.7 6 31 580 580_CNP0265837 0.7261694812188486 0.7217343566861992 InChI=1S/C12H16O3/c1-5-6-9-7-10(13-2)12(15-4)11(8-9)14-3/h5-8H,1-4H3 1772.0;1584.0;1584.0;1584.0;448.0;1772.0 2 79.0208:[c]([c])[c][c]O[C];84.0312:c([c])([c]O[C])[O];91.0541:[C]([C])=[C]c([c])[c][c];127.0752:[c]([c])[c]c([c]O[C])O[C];140.0497:c([c])(c(c([c])O[C])O[C])[O];169.0761:[c]1[c]c(c(c([c]1)O[C])O[C])O[C] 208.109944372 CNP0214823 C12H16O3 79.0208:[C5H5O-2H]+;84.0312:[C4H4O2]+;91.0541:[C7H6]+H+;127.0752:[C7H8O2+2H]+H+;140.0497:[C7H8O3]+;169.0761:[C9H11O3+H]+H+ UHFFFAOYSA RRXOQHQFJOQLQR 166.65784514515735 79.0208_357.5;84.0312_215.6;91.0541_220.8;127.0752_315.5;140.0497_278.7;169.0761_320.7 6 31 580 580_CNP0214823 0.7258963140398421 0.7167494605340887 InChI=1S/C12H16O3/c1-15-11-7-4-6-10(9-11)5-2-3-8-12(13)14/h4,6-7,9H,2-3,5,8H2,1H3,(H,13,14) 1684.0;808.0;1224.0;908.0;1224.0;908.0 2 79.0208:[c][c][c]c([c])[O];91.0541:[c]1[c][c][c][c]c1[C];115.0535:[C][C][C]c1[c][c][c][c][c]1;127.0752:[C]([C][C][c][c])[C]C(=O)[O];133.1002:[C]([C][C]c1[c][c][c][c][c]1)[C];169.0761:[C]([C][C][c][c][c]O[C])[C]C(=O)[O] 208.109944372 CNP0184870 C12H16O3 79.0208:[C5H4O-H]+;91.0541:[C7H5+H]+H+;115.0535:[C9H9-2H]+;127.0752:[C7H10O2]+H+;133.1002:[C10H10+2H]+H+;169.0761:[C9H13O3]+ UHFFFAOYSA VGEQZPKAGFDVHW 165.50676782247376 79.0208_357.5;91.0541_220.8;115.0535_215.6;127.0752_315.5;133.1002_305.0;169.0761_320.7 6 31 580 580_CNP0184870 0.7767226333268479 0.7153641077606465 InChI=1S/C12H16O3/c1-4-10-5-6-11(15-12(10)14)8(2)7-9(3)13/h5-7,9,13H,4H2,1-3H3 1256.0;1056.0;1044.0;1168.0;1060.0;708.0 2 79.0208:C([C])(=[C])c([c])o;84.0312:c([C])([c])c(=O)o;91.0541:C([C])(=[C][C][C])[c][c];127.0752:C([C])(=[C][C]([C])[O])c([c])o;140.0497:[C](=[C][C]([C])[O])c([c])oc=O;169.0761:[c]([c])c(C([C])=[C][C]([C])[O])oc=O 208.109944372 CNP0131674 C12H16O3 79.0208:[C5H5O-2H]+;84.0312:[C4H3O2]+H+;91.0541:[C7H8-H]+;127.0752:[C7H10O2]+H+;140.0497:[C7H7O3]+H+;169.0761:[C9H11O3+H]+H+ UHFFFAOYSA GCFLNLMFXNZUSH 165.18687185819152 79.0208_357.5;84.0312_215.6;91.0541_220.8;127.0752_315.5;140.0497_278.7;169.0761_320.7 6 31 580 580_CNP0131674 0.721379689960518 0.7081292040955974 InChI=1S/C12H16O3/c1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13/h3-4H,2,5-8H2,1H3,(H,14,15) 796.0;348.0;1044.0;1244.0;1144.0;1091.0 2 79.0208:[C]1[C][C]=[C]C1=O;84.0312:[C]([C]C(=O)[O])=[C];91.0541:[C]([C])[C]=[C][C][C]=[C];127.0752:[C][C]C([C]C(=O)[O])=[C][C];133.1002:[C]([C])[C]=[C][C]C1=[C][C][C][C]1;140.0497:[C]1[C]C([C]C(=O)[O])=[C]C1=O 208.109944372 CNP0107902 C12H16O3 79.0208:[C5H4O-H]+;84.0312:[C4H3O2]+H+;91.0541:[C7H9-2H]+;127.0752:[C7H9O2+H]+H+;133.1002:[C10H13]+;140.0497:[C7H7O3]+H+ UHFFFAOYSA QAAHGFINENUHAR 163.51623855179605 79.0208_357.5;84.0312_215.6;91.0541_220.8;127.0752_315.5;133.1002_305.0;140.0497_278.7 6 31 580 580_CNP0107902 0.9344378357334188 0.6894072451889138 InChI=1S/C12H16O3/c1-4-5-12-8(3)7(2)11(14)9(12)6-10(13)15-12/h9H,4-6H2,1-3H3 1044.0;1044.0;1508.0;696.0;1551.0 2 84.0312:[C]1[C]C(=O)O[C]1;127.0752:[C]([C])[C][C]1[C][C]C(=O)O1;133.1002:[C]([C])[C][C]1C([C])=C([C])[C][C]1;140.0497:[C]([C])[C]1[C]([C]C(=O)O1)[C]=O;169.0761:[C]([C])C1([C][C])[C]([C]C(=O)O1)[C]=O 208.109944372 CNP0122661 C12H16O3 84.0312:[C4H3O2]+H+;127.0752:[C7H10O2]+H+;133.1002:[C10H14-H]+;140.0497:[C7H7O3]+H+;169.0761:[C9H10O3+2H]+H+ UHFFFAOYSA QKLQQLIQCZVCLR 159.19309486412388 84.0312_215.6;127.0752_315.5;133.1002_305.0;140.0497_278.7;169.0761_320.7 5 31 580 580_CNP0122661 0.8511555252551211 0.6764086542971056 InChI=1S/C12H16O3/c1-7-3-4-9(13)8-5-10(14)11(15)6-12(7,8)2/h5-7,9,13,15H,3-4H2,1-2H3 960.0;1244.0;1856.0;1656.0;1492.0;1320.0 2 84.0312:C([C])(C(=[C])[O])=O;91.0541:[C]([C])C([C])([C])[C]=[C];127.0752:[C]([C])[C]([C])[C]=C([C]=O)[O];133.1002:[C]1[C][C]([C])C([C])([C])C(=[C])[C]1;140.0497:C1(=[C]C(C(=[C][C]1)[O])=O)[C][O];169.0761:[C]([C][C][C])[C]([C]=[C]C([C][O])=O)[O] 208.109944372 CNP0275645 C12H16O3 84.0312:[C4H3O2]+H+;91.0541:[C7H9-2H]+;127.0752:[C7H9O2+H]+H+;133.1002:[C10H13]+;140.0497:[C7H5O3+2H]+H+;169.0761:[C9H12O3]+H+ UHFFFAOYSA YYZLPVJGLXFPJT 156.19155125201326 84.0312_215.6;91.0541_220.8;127.0752_315.5;133.1002_305.0;140.0497_278.7;169.0761_320.7 6 31 580 580_CNP0275645 0.8478533081479451 0.6733455300538882 InChI=1S/C12H16O3/c1-5-6-10-11(14-3)7-9(13-2)8-12(10)15-4/h5-8H,1-4H3 1684.0;1584.0;1584.0;448.0;1772.0 2 79.0208:[c]([c])[c][c]O[C];84.0312:[c]([c][c]O[C])[O];127.0752:[C](=[C])c([c]O[C])[c]O[C];140.0497:c([c][c]O[C])([c][c]O[C])[O];169.0761:c1([c]c([c]c([c]1)O[C])O[C])O[C] 208.109944372 CNP0238736 C12H16O3 79.0208:[C5H4O-H]+;84.0312:[C4H4O2]+;127.0752:[C7H8O2+2H]+H+;140.0497:[C7H8O3]+;169.0761:[C9H11O3+H]+H+ UHFFFAOYSA YBMDBMYALSGVCL 155.48423604516844 79.0208_357.5;84.0312_215.6;127.0752_315.5;140.0497_278.7;169.0761_320.7 5 31 580 580_CNP0238736 0.7029285637020967 0.6647583926902776 InChI=1S/C12H16O3/c1-8(2)9-5-6-10(14-3)12(13)11(7-9)15-4/h5-8H,1-4H3 1244.0;696.0;696.0;1156.0;1672.0;1508.0 2 79.0208:[c]([c])[c][c]O[C];84.0312:c([c])(c=O)O[C];91.0541:[C]([C])([C])c([c])[c][c];127.0752:[C]([C])[c][c]c(c=O)O[C];140.0497:c([c])(c(c([c])O[C])=O)O[C];169.0761:[C]([C])[c][c]c(c([c]O[C])=O)O[C] 208.109944372 CNP0234020 C12H16O3 79.0208:[C5H5O-2H]+;84.0312:[C4H4O2]+;91.0541:[C7H8-H]+;127.0752:[C7H8O2+2H]+H+;140.0497:[C7H8O3]+;169.0761:[C9H11O3+H]+H+ UHFFFAOYSA JPBHGQAHCMRPCG 153.50135439941212 79.0208_357.5;84.0312_215.6;91.0541_220.8;127.0752_315.5;140.0497_278.7;169.0761_320.7 6 31 580 580_CNP0234020 0.7036679821726866 0.6526133304313914 InChI=1S/C8H12N6O/c1-15-3-2-10-6-5-7(12-4-11-5)14-8(9)13-6/h4H,2-3H2,1H3,(H4,9,10,11,12,13,14) 1015.0;1477.0;360.0;1017.0 2 79.0208:[c]c1-[c]n[c]n1;84.0312:[C]([C][N][c][n])[O];127.0752:[C]([C][N][c]nc=[N])O[C];193.0729:[C]([C][N]c1c2-c(n[c]n2)nc(=[N])n1)[O] 208.107259004 CNP0196455 C8H12N6O 79.0208:[C4HN2+H]+H+;84.0312:[C3H6N2O-2H]+;127.0752:[C5H10N3O-H]+;193.0729:[C7H9N6O]+ UHFFFAOYSA LYBAFJKHXBGAFZ 150.6969016440893 79.0208_357.5;84.0312_215.6;127.0752_315.5;193.0729_231.3 4 31 580 580_CNP0196455 0.6846113875468741 0.6516219475928011 InChI=1S/C12H16O3/c1-2-8-3-4-11-10(5-8)12(14)9(6-13)7-15-11/h7-8,13H,2-6H2,1H3 1504.0;796.0;708.0;1256.0;1520.0;1592.0 2 79.0208:c([C])([c][C])c=O;84.0312:c([C][O])([c])c=O;91.0541:[C]1[C][C]([C])[C][c][c]1;127.0752:[c]([C][O])[c]oc([C])[c][C];140.0497:c1([C][O])[c]oc([C])[c]c1=O;169.0761:[C]1[C][C][C]c(c1o)c([c][C][O])=O 208.109944372 CNP0342117 C12H16O3 79.0208:[C5H4O-H]+;84.0312:[C4H4O2]+;91.0541:[C7H9-2H]+;127.0752:[C7H8O2+2H]+H+;140.0497:[C7H6O3+H]+H+;169.0761:[C9H10O3+2H]+H+ UHFFFAOYSA CVHITWPBDVBDIQ 150.46797845917686 79.0208_357.5;84.0312_215.6;91.0541_220.8;127.0752_315.5;140.0497_278.7;169.0761_320.7 6 31 580 580_CNP0342117 0.6939015266966618 0.6461949107903026 InChI=1S/C12H16O3/c1-7(2)5-10-6-8(3)11(9(4)13)15-12(10)14/h6-7H,5H2,1-4H3 1420.0;960.0;1044.0;1224.0;708.0 2 79.0208:[c]([c])[c]C([C])=O;84.0312:[c]([C])[c]oc=O;127.0752:[C]([C])([C])[C]c([c])c(=O)o;140.0497:c([C])([c])c(C([C])=O)oc=O;169.0761:[C]([C])([C])[C][c]c(=O)o[c]C([C])=O 208.109944372 CNP0352046 C12H16O3 79.0208:[C5H4O-H]+;84.0312:[C4H3O2]+H+;127.0752:[C7H10O2]+H+;140.0497:[C7H7O3]+H+;169.0761:[C9H12O3]+H+ UHFFFAOYSA FPUGWADQANRFDU 149.21480511271093 79.0208_357.5;84.0312_215.6;127.0752_315.5;140.0497_278.7;169.0761_320.7 5 31 580 580_CNP0352046 0.6865398322165337 0.6269745633037047 InChI=1S/C12H16O3/c1-8(2)3-4-10-5-9(7-13)6-11(14)12(10)15/h3,5-6,13-15H,4,7H2,1-2H3 1684.0;348.0;1324.0;1684.0;1772.0;1584.0 2 79.0208:c([c])([c][c][O])[C];84.0312:[c]([c][c][O])[C][O];91.0541:[C]([C]=C([C])[C])[c][c];127.0752:c([c]c([C])[c][O])([c])[C][O];133.1002:[C]([C]=C([C])[C])[c][c]c([c])[C];140.0497:c1([c][c]c(c([c]1)[O])[O])[C][O] 208.109944372 CNP0187823 C12H16O3 79.0208:[C5H4O-H]+;84.0312:[C4H5O2-H]+;91.0541:[C7H8-H]+;127.0752:[C7H8O2+2H]+H+;133.1002:[C10H12]+H+;140.0497:[C7H7O3]+H+ UHFFFAOYSA IGPVDMRGJYQIFC 144.77657702313385 79.0208_357.5;84.0312_215.6;91.0541_220.8;127.0752_315.5;133.1002_305.0;140.0497_278.7 6 31 580 580_CNP0187823 0.6864548514799484 0.6246972807931807 InChI=1S/C12H16O3/c1-2-6-12(14)15-9-11(13)10-7-4-3-5-8-10/h3-5,7-8,11,13H,2,6,9H2,1H3 1772.0;896.0;1572.0;808.0;1224.0;1684.0 2 79.0208:[c]([c])c([c])[C][O];84.0312:[C]([C])C(=O)O[C];91.0541:[c]1[c][c][c]c([c]1)[C];127.0752:[C]([C])[C]C(=O)O[C][C][c];140.0497:c([c])([c])[C]([C]OC([C])=O)[O];169.0761:[C]([C])[C]C(=O)O[C][C]([c][c][c])[O] 208.109944372 CNP0018655 C12H16O3 79.0208:[C5H5O-2H]+;84.0312:[C4H6O2-2H]+;91.0541:[C7H5+H]+H+;127.0752:[C7H9O2+H]+H+;140.0497:[C7H8O3]+;169.0761:[C9H13O3]+ UHFFFAOYSA JJRRVTIPKOPPKI 144.25072288791813 79.0208_357.5;84.0312_215.6;91.0541_220.8;127.0752_315.5;140.0497_278.7;169.0761_320.7 6 31 580 580_CNP0018655 0.6953404541843083 0.6177175344969171 InChI=1S/C12H16O3/c1-3-4-12(13)15-9-10-5-7-11(14-2)8-6-10/h5-8H,3-4,9H2,1-2H3 1684.0;896.0;1572.0;720.0;1672.0;1224.0 2 79.0208:[c]([c])c([c][c])[O];84.0312:[C]([C])C(=O)O[C];91.0541:[c]1[c]c([c][c][c]1)[C];127.0752:[C]([C])[C]C(=O)O[C][c][c];140.0497:[c]([c][c][C]O[C]=O)[c]O[C];169.0761:[C]([C])C(=O)O[C][c][c][c][c]O[C] 208.109944372 CNP0281073 C12H16O3 79.0208:[C5H4O-H]+;84.0312:[C4H6O2-2H]+;91.0541:[C7H6]+H+;127.0752:[C7H10O2]+H+;140.0497:[C7H7O3]+H+;169.0761:[C9H11O3+H]+H+ UHFFFAOYSA MEPOOZLETHNMSR 142.63900873489365 79.0208_357.5;84.0312_215.6;91.0541_220.8;127.0752_315.5;140.0497_278.7;169.0761_320.7 6 31 580 580_CNP0281073 0.6853215289500076 0.6021261548717078 InChI=1S/C12H16O3/c1-8-9(2)15-12(14-8)7-10-3-5-11(13)6-4-10/h3-6,8-9,12-13H,7H2,1-2H3 1672.0;896.0;1944.0;808.0;1672.0;1224.0 2 79.0208:[c]([c][c])c([c])[O];84.0312:[C]1([C])[C]O[C]O1;91.0541:[c]1[c]c([c][c][c]1)[C];127.0752:[C]1([C])[C]([C])O[C]([C][c])O1;140.0497:[c]([c][c][C][C]([O])[O])c([c])[O];169.0761:[c]([c][c][C][C]1O[C][C]([C])O1)[c][O] 208.109944372 CNP0120683 C12H16O3 79.0208:[C5H4O-H]+;84.0312:[C4H6O2-2H]+;91.0541:[C7H5+H]+H+;127.0752:[C7H11O2]+;140.0497:[C7H7O3]+H+;169.0761:[C9H11O3+H]+H+ UHFFFAOYSA LZNLGTWGIXTYMF 139.03875649928162 79.0208_357.5;84.0312_215.6;91.0541_220.8;127.0752_315.5;140.0497_278.7;169.0761_320.7 6 31 580 580_CNP0120683 0.6842961835738401 0.5981349684959801 InChI=1S/C12H16O3/c1-7-4-10-8(5-9(7)13)6-11(14)12(2,3)15-10/h4-5,11,13-14H,6H2,1-3H3 2032.0;1932.0;1932.0;1268.0;1224.0;1224.0 2 79.0208:c([c])([C])c([c])[O];84.0312:[c]([C][C][O])[c][O];91.0541:c1([C])[c][c][c][c][c]1;127.0752:[c]1[C][C](C([C])([C])O[c]1)[O];140.0497:c([c][c][O])([C][C][O])c([c])[O];169.0761:c1([c][c][O])[C][C](C([C])([C])O[c]1)[O] 208.109944372 CNP0275519 C12H16O3 79.0208:[C5H4O-H]+;84.0312:[C4H4O2]+;91.0541:[C7H4+2H]+H+;127.0752:[C7H10O2]+H+;140.0497:[C7H7O3]+H+;169.0761:[C9H12O3]+H+ UHFFFAOYSA XTOWVQLHFKLDOP 138.1171396816958 79.0208_357.5;84.0312_215.6;91.0541_220.8;127.0752_315.5;140.0497_278.7;169.0761_320.7 6 31 580 580_CNP0275519 0.6781696443224531 0.5913152733918566 InChI=1S/C12H16O3/c1-2-15-11-7-10(13)12(14)9-6-4-3-5-8(9)11/h3-6,10-14H,2,7H2,1H3 2020.0;1584.0;1920.0;1156.0;1224.0;1784.0 2 79.0208:[c]([c])c([c])[C][O];84.0312:[c]([c])[C]([C][O])[O];91.0541:[c]1[c][c]c([c][c]1)[C];127.0752:c1([c])[c][C]([C]([C][C]1)[O])[O];140.0497:c1([c])[c][C]([C]([C][C]1[O])[O])[O];169.0761:[C]([C])O[C]1[C][C]([C]([c]c1[c])[O])[O] 208.109944372 CNP0308962 C12H16O3 79.0208:[C5H4O-H]+;84.0312:[C4H4O2]+;91.0541:[C7H5+H]+H+;127.0752:[C7H8O2+2H]+H+;140.0497:[C7H8O3]+;169.0761:[C9H13O3]+ UHFFFAOYSA FULAPGWCXVCLLQ 136.54238342952203 79.0208_357.5;84.0312_215.6;91.0541_220.8;127.0752_315.5;140.0497_278.7;169.0761_320.7 6 31 580 580_CNP0308962 0.6720297781845613 0.5840843645732926 InChI=1S/C12H16O3/c1-8(2)3-4-12-6-9(7-13)5-10(12)15-11(12)14/h3,6,10,13H,4-5,7H2,1-2H3 348.0;1044.0;1156.0;1056.0 2 84.0312:[C]1([C])[C]OC1=O;127.0752:C=1([C][C]([C]([C])[C]1)[O])[C][O];133.1002:[C]([C]=C([C])[C])[C]1[C]=[C][C][C]1;140.0497:C=1([C][C]2[C]([C]1)C(=O)O2)[C][O] 208.109944372 CNP0224266 C12H16O3 84.0312:[C4H3O2]+H+;127.0752:[C7H9O2+H]+H+;133.1002:[C10H13]+;140.0497:[C7H7O3]+H+ UHFFFAOYSA UGNVBODTSYDQPO 134.87267258511096 84.0312_215.6;127.0752_315.5;133.1002_305.0;140.0497_278.7 4 31 580 580_CNP0224266 0.7506695052995415 0.5817279800615329 InChI=1S/C12H16O3/c1-7-5-8(13)6-9-10(14)3-4-11(15)12(7,9)2/h3-4,6-8,11,13,15H,5H2,1-2H3 1392.0;696.0;1392.0;1144.0;1756.0 2 79.0208:[C]=[C]C([C]=[C])=O;84.0312:[C](=[C][C]=O)[C][O];127.0752:[C]([C])[C][C]([C]=[C][C]=O)[O];140.0497:[C](=[C]C([C]=[C][C][O])=O)[C][O];169.0761:[C]1[C][C]([C]=C([C]=O)C1([C])[C][O])[O] 208.109944372 CNP0080116 C12H16O3 79.0208:[C5H3O]+;84.0312:[C4H4O2]+;127.0752:[C7H9O2+H]+H+;140.0497:[C7H7O3]+H+;169.0761:[C9H11O3+H]+H+ UHFFFAOYSA MPVZRKBKGSHLGP 134.3285527695234 79.0208_357.5;84.0312_215.6;127.0752_315.5;140.0497_278.7;169.0761_320.7 5 31 580 580_CNP0080116 0.8738237216393753 0.5771965489031267 InChI=1S/C12H16O3/c1-3-14-11(12(13)15-4-2)10-8-6-5-7-9-10/h5-9,11H,3-4H2,1-2H3 1584.0;908.0;708.0;1224.0;1784.0 2 84.0312:[C]([C])OC([C])=O;91.0541:[c]1[c][c][c]c([c]1)[C];127.0752:[C]([C])OC([C][c][c][c])=O;140.0497:[C]([C])OC([C]([c][c][c])[O])=O;169.0761:[C]([C])O[C]([c][c][c])C(=O)O[C][C] 208.109944372 CNP0390404 C12H16O3 84.0312:[C4H6O2-2H]+;91.0541:[C7H6]+H+;127.0752:[C7H8O2+2H]+H+;140.0497:[C7H8O3]+;169.0761:[C9H13O3]+ UHFFFAOYSA PDXJOUJGAZJMKA 133.28218640870463 84.0312_215.6;91.0541_220.8;127.0752_315.5;140.0497_278.7;169.0761_320.7 5 31 580 580_CNP0390404 0.6617876060913417 0.577060662570524 InChI=1S/C12H16O3/c1-3-4-8-15-12(13)10-6-5-7-11(9-10)14-2/h5-7,9H,3-4,8H2,1-2H3 1584.0;896.0;1572.0;1224.0;1224.0 2 79.0208:[c]([c])c([c])[C]=O;84.0312:[C]([C])[C]O[C]=O;127.0752:[C]([C])[C][C]OC([c][c])=O;140.0497:[C]([C])OC([c][c][c]O[C])=O;169.0761:[C]([C])[C][C]OC([c][c][c]O[C])=O 208.109944372 CNP0094907 C12H16O3 79.0208:[C5H3O]+;84.0312:[C4H6O2-2H]+;127.0752:[C7H10O2]+H+;140.0497:[C7H8O3]+;169.0761:[C9H13O3]+ UHFFFAOYSA BQGRZDUSDFGMHU 133.2508084880522 79.0208_357.5;84.0312_215.6;127.0752_315.5;140.0497_278.7;169.0761_320.7 5 31 580 580_CNP0094907 0.6619969524868274 0.577060662570524 InChI=1S/C12H16O3/c1-2-3-6-9-15-12(14)10-7-4-5-8-11(10)13/h4-5,7-8,13H,2-3,6,9H2,1H3 1584.0;1572.0;896.0;1224.0;1224.0 2 79.0208:[c][c][c][c][C]=O;84.0312:[C]([C])[C]O[C]=O;127.0752:[C]([C])[C][C][C]OC([c])=O;140.0497:[C]([C])[C]OC(c([c])[c][O])=O;169.0761:[C]([C])[C][C][C]OC(c([c])[c][O])=O 208.109944372 CNP0241972 C12H16O3 79.0208:[C5H3O]+;84.0312:[C4H6O2-2H]+;127.0752:[C7H11O2]+;140.0497:[C7H8O3]+;169.0761:[C9H13O3]+ UHFFFAOYSA RANVDUNFZBMTBK 133.2508084880522 79.0208_357.5;84.0312_215.6;127.0752_315.5;140.0497_278.7;169.0761_320.7 5 31 580 580_CNP0241972 0.6660560522063239 0.572757488069698 InChI=1S/C12H16O3/c1-8(2)12(13)9-5-6-10(14-3)11(7-9)15-4/h5-8H,1-4H3 1572.0;1584.0;1572.0;2167.0;1672.0;1324.0 2 79.0208:[c][c]c([c])[C]=O;84.0312:c([c])([c]O[C])[O];91.0541:[C]([C])([C])[C]c([c])[c];127.0752:[c]([c])c(c([c])O[C])O[C];140.0497:[c]([c]c([c]O[C])O[C])[C]=O;169.0761:[C]([C])C([c][c]c([c]O[C])O[C])=O 208.109944372 CNP0078144 C12H16O3 79.0208:[C5H3O]+;84.0312:[C4H4O2]+;91.0541:[C7H9-2H]+;127.0752:[C7H9O2+H]+H+;140.0497:[C7H7O3]+H+;169.0761:[C9H11O3+H]+H+ UHFFFAOYSA FGVRUUHJVIWSEN 132.2571495566913 79.0208_357.5;84.0312_215.6;91.0541_220.8;127.0752_315.5;140.0497_278.7;169.0761_320.7 6 31 580 580_CNP0078144 0.6698222974927913 0.5711063275846533 InChI=1S/C12H16O3/c1-4-5-10-6-7-11(15-9(2)13)12(8-10)14-3/h6-8H,4-5H2,1-3H3 1772.0;1224.0;1224.0;1684.0;1672.0;2167.0 2 79.0208:[c]([c])[c][c]O[C];84.0312:C([C])(=O)O[c][c];91.0541:[C]([C])[C]c([c])[c][c];127.0752:[C]([C])Oc([c])c([c])O[C];140.0497:C([C])(=O)Oc([c])c([c])O[C];169.0761:[C]([C])[c][c]c([c]OC([C])=O)O[C] 208.109944372 CNP0412953 C12H16O3 79.0208:[C5H5O-2H]+;84.0312:[C4H4O2]+;91.0541:[C7H8-H]+;127.0752:[C7H8O2+2H]+H+;140.0497:[C7H8O3]+;169.0761:[C9H11O3+H]+H+ UHFFFAOYSA IXIJPFDYLOLJQN 131.8758751364325 79.0208_357.5;84.0312_215.6;91.0541_220.8;127.0752_315.5;140.0497_278.7;169.0761_320.7 6 31 580 580_CNP0412953 0.6674278811492919 0.5676374674721475 InChI=1S/C12H16O3/c1-6(2)5-9(13)10-11(14)7(3)8(4)12(10)15/h6,10H,5H2,1-4H3 1044.0;1044.0;1508.0;696.0 2 84.0312:C([C])([C][C]=O)=O;127.0752:[C]([C])([C])[C]C([C][C]=O)=O;140.0497:[C]([C])[C]C([C]([C]=O)[C]=O)=O;169.0761:[C]([C])[C]C([C]([C]=O)C([C][C])=O)=O 208.109944372 CNP0183094 C12H16O3 84.0312:[C4H3O2]+H+;127.0752:[C7H10O2]+H+;140.0497:[C7H7O3]+H+;169.0761:[C9H10O3+2H]+H+ UHFFFAOYSA FCVXRNBJCWRZTA 131.07487024300528 84.0312_215.6;127.0752_315.5;140.0497_278.7;169.0761_320.7 4 31 580 580_CNP0183094 0.8051442284006729 0.5655584614616176 InChI=1S/C12H16O3/c1-7-8(2)12(15-5)10(6-13)9(3)11(7)14-4/h6H,1-5H3 1584.0;1224.0;1572.0;1684.0;1772.0;1672.0 2 79.0208:[c]([C])[c][c][C]=O;84.0312:[c]([C]=O)[c]O[C];91.0541:c([C])([c][C])[c][c][C];127.0752:c([C])([c][c]O[C])[c]O[C];140.0497:c([C]=O)([c][c]O[C])[c]O[C];169.0761:c([C])(c([C]=O)[c]O[C])c([c])O[C] 208.109944372 CNP0362023 C12H16O3 79.0208:[C5H3O]+;84.0312:[C4H4O2]+;91.0541:[C7H8-H]+;127.0752:[C7H9O2+H]+H+;140.0497:[C7H7O3]+H+;169.0761:[C9H10O3+2H]+H+ UHFFFAOYSA OZPXKDPPORMRFL 130.59480072913374 79.0208_357.5;84.0312_215.6;91.0541_220.8;127.0752_315.5;140.0497_278.7;169.0761_320.7 6 31 580 580_CNP0362023 0.6488901879560868 0.5646741964235904 InChI=1S/C12H16O3/c1-7(2)4-10(14)12-8(3)5-9(13)6-11(12)15/h5-7,13,15H,4H2,1-3H3 1672.0;1224.0;1672.0;1224.0;1224.0 2 79.0208:c([C])([c])[c][C]=O;84.0312:c([c])([c][c][O])[O];127.0752:[C]([C])([C])[C]C([c][c][O])=O;140.0497:c([c])([c]c([c]C([C])=O)[O])[O];169.0761:[C]([C])([C])[C]C([c]c([c][c][O])[O])=O 208.109944372 CNP0115578 C12H16O3 79.0208:[C5H4O-H]+;84.0312:[C4H4O2]+;127.0752:[C7H10O2]+H+;140.0497:[C7H6O3+H]+H+;169.0761:[C9H12O3]+H+ UHFFFAOYSA NGAJEWUVPCMBSA 130.3906124368492 79.0208_357.5;84.0312_215.6;127.0752_315.5;140.0497_278.7;169.0761_320.7 5 31 580 580_CNP0115578 0.6788922016409596 0.5642671710316978 InChI=1S/C12H16O3/c1-9(2)7-8-15-12(14)10-5-3-4-6-11(10)13/h3-6,9,13H,7-8H2,1-2H3 1584.0;1572.0;1572.0;1224.0;1224.0 2 79.0208:[c][c][c][c][C]=O;84.0312:[C]([C])OC([c])=O;127.0752:[C]([C][C]([C])[C])OC([c])=O;140.0497:[c]([c])c([c]C(=O)O[C][C])[O];169.0761:[C]([C][C]([C])[C])OC(c([c])[c][O])=O 208.109944372 CNP0415725 C12H16O3 79.0208:[C5H3O]+;84.0312:[C4H4O2]+;127.0752:[C7H11O2]+;140.0497:[C7H7O3]+H+;169.0761:[C9H13O3]+ UHFFFAOYSA PMGCQNGBLMMXEW 130.29662498273433 79.0208_357.5;84.0312_215.6;127.0752_315.5;140.0497_278.7;169.0761_320.7 5 31 580 580_CNP0415725 0.656913621573153 0.5624281414108565 InChI=1S/C12H16O3/c1-7-4-9-5-11(14-3)8(2)12(13)10(9)6-15-7/h5,7,13H,4,6H2,1-3H3 1684.0;1572.0;1684.0;2144.0;1772.0;1324.0 2 79.0208:c([C])([c][c])[c][O];84.0312:[c]([c][c][O])O[C];91.0541:[C]([C])[C]c([c])[c][C];127.0752:[C]1([C])[C][c]c([C]O1)[c][O];140.0497:c([C])([c]O[C])c([c][C][O])[O];169.0761:[C]1[C]c([c][c]O[C])c([C]O1)[c][O] 208.109944372 CNP0342213 C12H16O3 79.0208:[C5H4O-H]+;84.0312:[C4H4O2]+;91.0541:[C7H9-2H]+;127.0752:[C7H9O2+H]+H+;140.0497:[C7H9O3-H]+;169.0761:[C9H10O3+2H]+H+ UHFFFAOYSA OQMJILQCXYKZEM 129.87196913681512 79.0208_357.5;84.0312_215.6;91.0541_220.8;127.0752_315.5;140.0497_278.7;169.0761_320.7 6 31 580 580_CNP0342213 0.6581670634237622 0.5549309816488196 InChI=1S/C12H16O3/c1-10(2)12(13)15-9-8-14-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3 1684.0;896.0;1572.0;1224.0;1784.0 2 79.0208:[c]([c])c([c][c])[O];84.0312:[C]([C])C(=O)O[C];127.0752:[c]([c])c([c][c])O[C][C][O];140.0497:[c]([c])c([c])O[C][C]O[C]=O;169.0761:[c]([c])[c]O[C][C]OC([C]([C])[C])=O 208.109944372 CNP0002509 C12H16O3 79.0208:[C5H4O-H]+;84.0312:[C4H6O2-2H]+;127.0752:[C7H8O2+2H]+H+;140.0497:[C7H7O3]+H+;169.0761:[C9H13O3]+ UHFFFAOYSA MJTPMXWJHPOWGH 128.14077748842683 79.0208_357.5;84.0312_215.6;127.0752_315.5;140.0497_278.7;169.0761_320.7 5 31 580 580_CNP0002509 0.6498020840301938 0.5396521724727313 InChI=1S/C12H16O3/c13-9-4-1-5-10-11(9)8-3-2-6-12(14,7-8)15-10/h8,14H,1-7H2 1504.0;1504.0;1392.0;1492.0;1592.0 2 79.0208:C([C])([C]=[C][C])=O;84.0312:C([C])([C]=[C][O])=O;127.0752:[C]1([C])[C]C([C])([O])O[C]=[C]1;140.0497:[C]([C])C(=[C]C([C])=O)O[C][O];169.0761:[C]([C])C(=[C]C([C])=O)O[C]([C][C])[O] 208.109944372 CNP0231955 C12H16O3 79.0208:[C5H4O-H]+;84.0312:[C4H2O2+H]+H+;127.0752:[C7H8O2+2H]+H+;140.0497:[C7H7O3]+H+;169.0761:[C9H11O3+H]+H+ UHFFFAOYSA ZPAFPTCWXXUNSP 124.61270183277664 79.0208_357.5;84.0312_215.6;127.0752_315.5;140.0497_278.7;169.0761_320.7 5 31 580 580_CNP0231955 0.7437608618861087 0.5395417603219897 InChI=1S/C12H16O3/c1-12(2)7-10(13)9-6-8(14-3)4-5-11(9)15-12/h4-6,10,13H,7H2,1-3H3 1932.0;1268.0;1932.0;1672.0;1224.0 2 79.0208:[c]([c])c([c][c])[O];84.0312:[C]([c]c([c])[O])[O];127.0752:[C]1([C]C([C])([C])O[c][c]1)[O];140.0497:[c]1[c]c([c]c([C][O])c1[O])[O];169.0761:[c]([c]c1[C]([C][C]([C])O[c]1)[O])O[C] 208.109944372 CNP0330762 C12H16O3 79.0208:[C5H3O]+;84.0312:[C4H3O2]+H+;127.0752:[C7H10O2]+H+;140.0497:[C7H5O3+2H]+H+;169.0761:[C9H11O3+H]+H+ UHFFFAOYSA OGDIMNNYYGBSQY 124.58720623186755 79.0208_357.5;84.0312_215.6;127.0752_315.5;140.0497_278.7;169.0761_320.7 5 31 580 580_CNP0330762 0.6514046445079499 0.5385122073278384 InChI=1S/C12H16O3/c1-2-5-9(13)12-11(14)8-6-3-4-7-10(8)15-12/h3-4,6-7,9,11-14H,2,5H2,1H3 1684.0;1572.0;1572.0;1224.0;1920.0 2 79.0208:[c]([c][c])[c][c][O];84.0312:[c]1[c][C]([C]O1)[O];127.0752:[C]([C])[C][C]([C]O[c][c])[O];140.0497:c1([c])[c]O[C]([C]([C])[O])[C]1[O];169.0761:[C]([C])[C][C]([C]1[C](c([c])[c]O1)[O])[O] 208.109944372 CNP0192356 C12H16O3 79.0208:[C5H4O-H]+;84.0312:[C4H3O2]+H+;127.0752:[C7H10O2]+H+;140.0497:[C7H8O3]+;169.0761:[C9H13O3]+ UHFFFAOYSA KNPWCQKBHQBQCL 124.34946906184312 79.0208_357.5;84.0312_215.6;127.0752_315.5;140.0497_278.7;169.0761_320.7 5 31 580 580_CNP0192356 0.6512360803138942 0.5323350020940922 InChI=1S/C12H16O3/c1-6-8(3)15-5-9-11(14)4-10(13)7(2)12(6)9/h4,6,8,13-14H,5H2,1-3H3 1684.0;1572.0;1256.0;1572.0;1772.0 2 79.0208:[c]([C])[c][c][c][O];84.0312:c([c][c][O])([c])[O];127.0752:[C]1([C])[C][c]c([C]O1)[c][O];140.0497:c1([C][O])c([c]c([c][c]1)[O])[O];169.0761:[C]([C])[C]([C])O[C][c]c([c][c][O])[O] 208.109944372 CNP0219460 C12H16O3 79.0208:[C5H4O-H]+;84.0312:[C4H3O2]+H+;127.0752:[C7H8O2+2H]+H+;140.0497:[C7H5O3+2H]+H+;169.0761:[C9H13O3]+ UHFFFAOYSA NHADDZMCASKINP 122.92307207278702 79.0208_357.5;84.0312_215.6;127.0752_315.5;140.0497_278.7;169.0761_320.7 5 31 580 580_CNP0219460 0.6441249872968704 0.5299389624520844 InChI=1S/C12H16O3/c1-12(2,3)7-9-6-8(11(14)15)4-5-10(9)13/h4-6,13H,7H2,1-3H3,(H,14,15) 1572.0;1224.0;1672.0;1672.0;1572.0 2 79.0208:[c]([c][c][c])[c][O];84.0312:c([c])([c])C(=O)[O];133.1002:[c][c][c][c][c][C]C([C])([C])[C];140.0497:[c]([c]c([C])c([c])[O])C(=O)[O];169.0761:[c]([c]c([C][C]([C])[C])[c][O])C(=O)[O] 208.109944372 CNP0081555 C12H16O3 79.0208:[C5H3O]+;84.0312:[C4H3O2]+H+;133.1002:[C10H13]+;140.0497:[C7H6O3+H]+H+;169.0761:[C9H11O3+H]+H+ UHFFFAOYSA PZYGTLTUCDNZNO 122.36979537212828 79.0208_357.5;84.0312_215.6;133.1002_305.0;140.0497_278.7;169.0761_320.7 5 31 580 580_CNP0081555 0.6465177331882367 0.5288947309153466 InChI=1S/C12H16O3/c1-4-7(2)12-8(3)10(14)5-11(15)9(12)6-13/h5-7,14-15H,4H2,1-3H3 1672.0;1224.0;1224.0;1772.0;1772.0 2 79.0208:[c]([C])[c][c][C]=O;84.0312:[c]([C]=O)c([c])[O];127.0752:[C]([C])([C])[c]c([C]=O)[c][O];140.0497:[c]([C])c([c]c([c][C]=O)[O])[O];169.0761:[C]([C])([C])[c]c([C]=O)c([c][c][O])[O] 208.109944372 CNP0278112 C12H16O3 79.0208:[C5H4O-H]+;84.0312:[C4H3O2]+H+;127.0752:[C7H8O2+2H]+H+;140.0497:[C7H7O3]+H+;169.0761:[C9H10O3+2H]+H+ UHFFFAOYSA FJQJNRSBMDNOON 122.12866873580684 79.0208_357.5;84.0312_215.6;127.0752_315.5;140.0497_278.7;169.0761_320.7 5 31 580 580_CNP0278112 0.6531746756888135 0.5144237786575767 InChI=1S/C12H16O3/c1-5-10(13-2)9-6-7-11(14-3)12(8-9)15-4/h5-8,10H,1H2,2-4H3 1684.0;1584.0;1584.0;908.0;1324.0 2 79.0208:[c]([c])c([c])O[C];84.0312:c([c])([c]O[C])[O];91.0541:[C](=[C])[C]c([c][c])[c];127.0752:[c]([c])c(c([c])O[C])O[C];169.0761:[c]1[c]c([c]c(c1O[C])O[C])[C][O] 208.109944372 CNP0177270 C12H16O3 79.0208:[C5H4O-H]+;84.0312:[C4H4O2]+;91.0541:[C7H6]+H+;127.0752:[C7H9O2+H]+H+;169.0761:[C9H10O3+2H]+H+ UHFFFAOYSA DARGUPSDBIBHDD 118.78713774433302 79.0208_357.5;84.0312_215.6;91.0541_220.8;127.0752_315.5;169.0761_320.7 5 31 580 580_CNP0177270 0.6309149222333711 0.5107824584469526 InChI=1S/C12H16O3/c1-9(2)15-11-5-3-4-10(8-11)6-7-12(13)14/h3-5,8-9H,6-7H2,1-2H3,(H,13,14) 1684.0;1324.0;1584.0;708.0;1224.0 2 79.0208:[C]([C][c][c])[C]=O;84.0312:[C]([C][c])C(=O)[O];91.0541:[c]1[c][c][c][c]c1[C];140.0497:[C]([C]c([c])[c][c][O])C(=O)[O];169.0761:[C]([C][c][c][c]O[C]([C])[C])C(=O)[O] 208.109944372 CNP0398655 C12H16O3 79.0208:[C5H4O-H]+;84.0312:[C4H5O2-H]+;91.0541:[C7H6]+H+;140.0497:[C7H7O3]+H+;169.0761:[C9H13O3]+ UHFFFAOYSA QXOWDBUIALLDFJ 117.94630957235508 79.0208_357.5;84.0312_215.6;91.0541_220.8;140.0497_278.7;169.0761_320.7 5 31 580 580_CNP0398655 0.6434337042231768 0.5091192479803599 InChI=1S/C12H16O3/c1-3-4-5-12(14)9-6-10(13)8-11(7-9)15-2/h6-8,13H,3-5H2,1-2H3 1584.0;1324.0;1672.0;1772.0;1772.0 2 79.0208:c([c])([c][c][c])[O];84.0312:[c]([c][c]O[C])[O];127.0752:[C]([C])[C]C([c][c][c][O])=O;140.0497:[c]([c]c([c][c][O])O[C])[C]=O;169.0761:[C]([C])C([c][c]c([c][c][O])O[C])=O 208.109944372 CNP0190688 C12H16O3 79.0208:[C5H3O]+;84.0312:[C4H5O2-H]+;127.0752:[C7H8O2+2H]+H+;140.0497:[C7H6O3+H]+H+;169.0761:[C9H10O3+2H]+H+ UHFFFAOYSA POKNVCOSKICLQR 117.56225265471312 79.0208_357.5;84.0312_215.6;127.0752_315.5;140.0497_278.7;169.0761_320.7 5 31 580 580_CNP0190688 0.6745198297663764 0.5064037681865516 InChI=1S/C12H16O3/c1-8(2)4-5-9-6-10(13)7-11(15-3)12(9)14/h4,6-7,13-14H,5H2,1-3H3 1684.0;348.0;1324.0;1684.0;1772.0 2 79.0208:[c]([c])[c][c]O[C];84.0312:[c]([c][c]O[C])[O];91.0541:[C]([C]=C([C])[C])[c][c];127.0752:c([C])([c])c(c([c])O[C])[O];140.0497:[c]1[c]c([c]c(c1[O])O[C])[O] 208.109944372 CNP0329153 C12H16O3 79.0208:[C5H4O-H]+;84.0312:[C4H5O2-H]+;91.0541:[C7H8-H]+;127.0752:[C7H8O2+2H]+H+;140.0497:[C7H7O3]+H+ UHFFFAOYSA SOEJSSSCVQVNAV 116.93521307044116 79.0208_357.5;84.0312_215.6;91.0541_220.8;127.0752_315.5;140.0497_278.7 5 31 580 580_CNP0329153 0.634598334179284 0.5053997667614161 InChI=1S/C12H16O3/c1-8(2)4-5-9-6-10(13)12(14)11(7-9)15-3/h4,6-7,13-14H,5H2,1-3H3 1772.0;348.0;1324.0;1672.0;1772.0 2 79.0208:c([C])([c][c][O])[c];84.0312:c([c])([c][O])O[C];91.0541:[C]([C]=[C][C])c([c])[c];127.0752:c([C])([c])[c]c([c][O])O[C];140.0497:[c]1[c]c(c(c([c]1)O[C])[O])[O] 208.109944372 CNP0400425 C12H16O3 79.0208:[C5H5O-2H]+;84.0312:[C4H5O2-H]+;91.0541:[C7H8-H]+;127.0752:[C7H8O2+2H]+H+;140.0497:[C7H7O3]+H+ UHFFFAOYSA BQCQHESFXOXBSX 116.70337608986009 79.0208_357.5;84.0312_215.6;91.0541_220.8;127.0752_315.5;140.0497_278.7 5 31 580 580_CNP0400425 0.6331210050697536 0.488100095519981 InChI=1S/C12H16O3/c1-9(13)8-12(15)7-4-10-2-5-11(14)6-3-10/h2-3,5-6,12,14-15H,4,7-8H2,1H3 1672.0;896.0;808.0;1672.0;1224.0 2 79.0208:[c]([c][c])c([c])[O];84.0312:[C]([C][C]([C])[O])=O;91.0541:[c]1[c]c([c][c][c]1)[C];127.0752:[C]([C][c])[C]([C]C([C])=O)[O];169.0761:[c]([c][c][C][C][C]([C][C]=O)[O])[c][O] 208.109944372 CNP0091337 C12H16O3 79.0208:[C5H4O-H]+;84.0312:[C4H6O2-2H]+;91.0541:[C7H5+H]+H+;127.0752:[C7H11O2]+;169.0761:[C9H11O3+H]+H+ UHFFFAOYSA UQCZHQXVWIAYFM 112.70865711312338 79.0208_357.5;84.0312_215.6;91.0541_220.8;127.0752_315.5;169.0761_320.7 5 31 580 580_CNP0091337 0.6616535734586739 0.4879341304465997 InChI=1S/C12H16O3/c1-10(13)15-9-3-4-11-5-7-12(14-2)8-6-11/h5-8H,3-4,9H2,1-2H3 1684.0;896.0;808.0;1672.0;1224.0 2 79.0208:[c]([c])c([c][c])[O];84.0312:[C][C][C]O[C]=O;91.0541:[c]1[c]c([C])[c][c][c]1;127.0752:[C]([C][C]OC([C])=O)[c][c];169.0761:[C]([C][C]O[C]=O)[c][c][c][c]O[C] 208.109944372 CNP0417711 C12H16O3 79.0208:[C5H4O-H]+;84.0312:[C4H6O2-2H]+;91.0541:[C7H5+H]+H+;127.0752:[C7H10O2]+H+;169.0761:[C9H11O3+H]+H+ UHFFFAOYSA MAPCCKNBCOANEQ 112.67033362021654 79.0208_357.5;84.0312_215.6;91.0541_220.8;127.0752_315.5;169.0761_320.7 5 31 580 580_CNP0417711 0.6291776936244382 0.4836008036489341 InChI=1S/C12H16O3/c13-9-4-7-12(14)15-10-8-11-5-2-1-3-6-11/h1-3,5-6,13H,4,7-10H2 896.0;348.0;1224.0;1684.0 2 84.0312:[C]([C])OC([C])=O;91.0541:[c]1[c][c][c]c([c]1)[C];127.0752:[C]([C][C])C(=O)O[C][C][c];169.0761:[c]([c])[c][C][C]OC([C][C][C][O])=O 208.109944372 CNP0286415 C12H16O3 84.0312:[C4H6O2-2H]+;91.0541:[C7H7]+;127.0752:[C7H9O2+H]+H+;169.0761:[C9H13O3]+ UHFFFAOYSA VZODPHWGQIWRCG 111.66971213155055 84.0312_215.6;91.0541_220.8;127.0752_315.5;169.0761_320.7 4 31 580 580_CNP0286415 0.6277214418857214 0.4835711027824695 InChI=1S/C12H16O3/c1-2-3-8-4-7-11(15-8)12-9(13)5-6-10(12)14/h8H,2-7H2,1H3 1244.0;808.0;696.0;1592.0 2 79.0208:[C]1[C][C]OC1=[C];84.0312:[C]([C][C]=O)[C]=O;140.0497:[C]1[C]C(C(C1=O)=C([C])[O])=O;169.0761:[C]([C])[C][C]OC([C])=C([C]=O)[C]=O 208.109944372 CNP0228188 C12H16O3 79.0208:[C5H5O-2H]+;84.0312:[C4H4O2]+;140.0497:[C7H6O3+H]+H+;169.0761:[C9H10O3+2H]+H+ UHFFFAOYSA AFHDYMGMZUYZQT 111.66285381538748 79.0208_357.5;84.0312_215.6;140.0497_278.7;169.0761_320.7 4 31 580 580_CNP0228188 0.750387822604325 0.481532836611155 InChI=1S/C12H16O3/c1-11-5-3-8(13)7-9(11)12(2,15)6-4-10(11)14/h7,15H,3-6H2,1-2H3 1492.0;1144.0;1539.0;1492.0;1144.0 2 79.0208:[C]([C]=[C][C][C])=O;84.0312:[C]([C][C]=O)[C][O];91.0541:[C]1[C][C][C]=[C][C]1[C];127.0752:C([C])([C]=[C]C([C])([C])[O])=O;169.0761:[C]([C][C]=O)C([C])([C]=[C]C([C])=O)[O] 208.109944372 CNP0263376 C12H16O3 79.0208:[C5H4O-H]+;84.0312:[C4H5O2-H]+;91.0541:[C7H8-H]+;127.0752:[C7H9O2+H]+H+;169.0761:[C9H11O3+H]+H+ UHFFFAOYSA OQEKJZFTTUNKRZ 111.19219165998832 79.0208_357.5;84.0312_215.6;91.0541_220.8;127.0752_315.5;169.0761_320.7 5 31 580 580_CNP0263376 0.8291328651674568 0.4762084925585099 InChI=1S/C12H16O3/c13-11-9-7-5-3-1-2-4-6-8-10-12(14)15/h2-5,7,9,11H,1,6,8,10H2,(H,14,15) 796.0;348.0;696.0 2 91.0541:[C]([C][C]=[C][C]=[C])=[C];127.0752:[C]([C])=[C][C][C][C]C(=O)[O];133.1002:[C]([C][C]=[C][C]=[C])=[C][C][C][C] 208.109944372 CNP0135072 C12H16O3 91.0541:[C7H8-H]+;127.0752:[C7H11O2]+;133.1002:[C10H13]+ UHFFFAOYSA ZRIOISYGDYRQIK 109.96273140441804 91.0541_220.8;127.0752_315.5;133.1002_305.0 3 31 580 580_CNP0135072 0.7204563896236537 0.4743543267741485 InChI=1S/C12H16O3/c1-9(14)4-2-5-10-6-3-7-12(15)11(10)8-13/h2-3,5-7,9,13-15H,4,8H2,1H3 1572.0;1324.0;1572.0;1224.0;1672.0 2 79.0208:[c][c][c]c([c])[O];84.0312:[c]([C][O])c([c])[O];91.0541:[C][C]=[C][c][c][c][c];127.0752:[C]([C]=[C][c][c][C][O])[C][O];169.0761:[C]([C]=[C][c]c([C][O])[c][O])[C]([C])[O] 208.109944372 CNP0354162 C12H16O3 79.0208:[C5H3O]+;84.0312:[C4H5O2-H]+;91.0541:[C7H7]+;127.0752:[C7H9O2+H]+H+;169.0761:[C9H13O3]+ UHFFFAOYSA HCGXNPIBSQYRLJ 109.53458042157948 79.0208_357.5;84.0312_215.6;91.0541_220.8;127.0752_315.5;169.0761_320.7 5 31 580 580_CNP0354162 0.6114487435339795 0.4662322878990055 InChI=1S/C12H16O3/c1-9(13)7-12(2)5-3-11(15-12)10-4-6-14-8-10/h4,6,8,11H,3,5,7H2,1-2H3 808.0;1156.0;1803.0;696.0 2 79.0208:[c]1[c]c([c]o1)[C];84.0312:[C]([C][C]([C])[O])=O;127.0752:[C]1[C][C]OC1([C])[C][C]=O;169.0761:[C]1[C][C]([c][c]o)OC1([C])[C][C]=O 208.109944372 CNP0102888 C12H16O3 79.0208:[C5H4O-H]+;84.0312:[C4H5O2-H]+;127.0752:[C7H10O2]+H+;169.0761:[C9H11O3+H]+H+ UHFFFAOYSA YKWSUSNJLLZKDK 107.65909606285848 79.0208_357.5;84.0312_215.6;127.0752_315.5;169.0761_320.7 4 31 580 580_CNP0102888 0.6270338120095111 0.46466598560208 InChI=1S/C12H16O3/c1-13-7-6-10-2-4-11(5-3-10)14-8-12-9-15-12/h2-5,12H,6-9H2,1H3 1684.0;1324.0;708.0;1684.0;1684.0 2 79.0208:[c]([c])c([c][c])[O];84.0312:[C]1([C]O[c])[C]O1;91.0541:[c]1[c]c([c][c][c]1)[C];127.0752:[c]([c][c][C][C]O[C])[c][O];169.0761:[c]([c][c][C][C][O])[c]O[C][C]1[C]O1 208.109944372 CNP0125478 C12H16O3 79.0208:[C5H4O-H]+;84.0312:[C4H5O2-H]+;91.0541:[C7H6]+H+;127.0752:[C7H9O2+H]+H+;169.0761:[C9H11O3+H]+H+ UHFFFAOYSA UEOWFGJMGUIGHC 107.29741650135048 79.0208_357.5;84.0312_215.6;91.0541_220.8;127.0752_315.5;169.0761_320.7 5 31 580 580_CNP0125478 0.6062090105521116 0.4568846899758655 InChI=1S/C12H16O3/c1-2-11(14)7-5-3-4-6-8-12(15)9-10-13/h6,8,11-15H,2,9-10H2,1H3 696.0;808.0;708.0;448.0 2 79.0208:[C]#CC#C[C][O];91.0541:[C]([C])[C]C#CC#[C];115.0535:[C]([C])[C]C#CC#C[C]=[C];127.0752:C(#[C])[C]=[C][C]([C][C][O])[O] 208.109944372 CNP0106638 C12H16O3 79.0208:[C5H2O]+H+;91.0541:[C7H5+H]+H+;115.0535:[C9H7]+;127.0752:[C7H9O2+H]+H+ UHFFFAOYSA FRCQILBDHYIEHQ 105.5006141882992 79.0208_357.5;91.0541_220.8;115.0535_215.6;127.0752_315.5 4 31 580 580_CNP0106638 0.6079378047205374 0.4519273567926042 InChI=1S/C12H16O3/c1-9(13)4-5-10-6-7-11(14-2)12(8-10)15-3/h4-9,13H,1-3H3 1684.0;1584.0;1584.0;1672.0;1324.0 2 79.0208:[c]([c])c([c])O[C];84.0312:c([c])([c]O[C])[O];91.0541:[C](=[C][C][C])c([c])[c];127.0752:[c]([c])c(c([c])O[C])O[C];169.0761:[C](=[C][C][O])[c][c]c([c]O[C])O[C] 208.109944372 CNP0205385 C12H16O3 79.0208:[C5H4O-H]+;84.0312:[C4H4O2]+;91.0541:[C7H7]+;127.0752:[C7H9O2+H]+H+;169.0761:[C9H11O3+H]+H+ UHFFFAOYSA CHBJKIQNRSVFBW 104.35590151342772 79.0208_357.5;84.0312_215.6;91.0541_220.8;127.0752_315.5;169.0761_320.7 5 31 580 580_CNP0205385 0.5974921389698252 0.4514738202107394 InChI=1S/C12H16O3/c1-14-11-7-6-10(5-3-4-8-13)9-12(11)15-2/h3,5-7,9,13H,4,8H2,1-2H3 1684.0;1584.0;1572.0;1684.0;1324.0 2 79.0208:[c]([c])c([c])O[C];84.0312:c([c])([c]O[C])[O];91.0541:[C][C]=[C]c([c][c])[c];127.0752:[c]([c])c(c([c])O[C])O[C];169.0761:[C]([C]=[C][c][c]c([c][O])O[C])[C][O] 208.109944372 CNP0191833 C12H16O3 79.0208:[C5H4O-H]+;84.0312:[C4H4O2]+;91.0541:[C7H7]+;127.0752:[C7H9O2+H]+H+;169.0761:[C9H11O3+H]+H+ UHFFFAOYSA HJXARZMWFOEQTO 104.251174020926 79.0208_357.5;84.0312_215.6;91.0541_220.8;127.0752_315.5;169.0761_320.7 5 31 580 580_CNP0191833 0.5981500448991173 0.4512963859475813 InChI=1S/C12H16O3/c1-13-8-4-5-10-6-7-11(14-2)12(9-10)15-3/h4-7,9H,8H2,1-3H3 1684.0;1584.0;1584.0;1684.0;1324.0 2 79.0208:[c]([c])c([c])O[C];84.0312:c([c])([c]O[C])[O];91.0541:[C](=[C][C])c([c][c])[c];127.0752:[c]([c])c(c([c])O[C])O[C];169.0761:[C](=[C][C][O])[c][c]c([c]O[C])O[C] 208.109944372 CNP0199393 C12H16O3 79.0208:[C5H4O-H]+;84.0312:[C4H4O2]+;91.0541:[C7H6]+H+;127.0752:[C7H9O2+H]+H+;169.0761:[C9H11O3+H]+H+ UHFFFAOYSA LRQNQHSEOIQDTL 104.21020214300594 79.0208_357.5;84.0312_215.6;91.0541_220.8;127.0752_315.5;169.0761_320.7 5 31 580 580_CNP0199393 0.5964642413877563 0.4497107419351206 InChI=1S/C12H16O3/c1-7-4-10-8(5-9(7)13)6-11(15-10)12(2,3)14/h4-5,11,13-14H,6H2,1-3H3 1672.0;1268.0;1224.0;1224.0 2 79.0208:[c]1[C][C]Oc1[c];91.0541:c1([C])[c][c][c][c][c]1;127.0752:[c]1[C][C](C([C])([C])[O])O[c]1;169.0761:c1([c][c][O])[C][C](C([C])([C])[O])O[c]1 208.109944372 CNP0152133 C12H16O3 79.0208:[C5H4O-H]+;91.0541:[C7H4+2H]+H+;127.0752:[C7H10O2]+H+;169.0761:[C9H12O3]+H+ UHFFFAOYSA QIFZQSKMBSFFET 103.84405632794824 79.0208_357.5;91.0541_220.8;127.0752_315.5;169.0761_320.7 4 31 580 580_CNP0152133 0.6058600466705784 0.4451403439919684 InChI=1S/C12H16O3/c1-9(13)4-5-10-6-7-11(14-2)12(8-10)15-3/h6-8H,4-5H2,1-3H3 1684.0;1584.0;2167.0;1672.0;1324.0 2 79.0208:[c]([c])c([c])O[C];84.0312:c([c])([c]O[C])[O];91.0541:[C]([C][C][C])c([c])[c];127.0752:[c]([c])c(c([c])O[C])O[C];169.0761:[C]([C][C]=O)[c][c]c([c]O[C])O[C] 208.109944372 CNP0267914 C12H16O3 79.0208:[C5H4O-H]+;84.0312:[C4H4O2]+;91.0541:[C7H9-2H]+;127.0752:[C7H9O2+H]+H+;169.0761:[C9H11O3+H]+H+ UHFFFAOYSA RVTJUTXCUYSHAZ 102.78869202998288 79.0208_357.5;84.0312_215.6;91.0541_220.8;127.0752_315.5;169.0761_320.7 5 31 580 580_CNP0267914 0.6241579188977279 0.4446262362444235 InChI=1S/C12H16O3/c1-12(2,15-3)7-6-9-8-10(13)4-5-11(9)14/h4-8,13-14H,1-3H3 1584.0;1224.0;1684.0;1672.0;1672.0 2 79.0208:[c]([c][c][c])[c][O];84.0312:[c]([c][c][O])[c][O];91.0541:[C](=[C][c][c])[C]([C])[C];127.0752:[C](=[C][c][c][O])[C]([C])O[C];169.0761:[C](=[C]c([c][c][O])[c][O])[C]([C])O[C] 208.109944372 CNP0288152 C12H16O3 79.0208:[C5H3O]+;84.0312:[C4H4O2]+;91.0541:[C7H8-H]+;127.0752:[C7H9O2+H]+H+;169.0761:[C9H11O3+H]+H+ UHFFFAOYSA IMZFUPJSYGVBOH 102.66997786793073 79.0208_357.5;84.0312_215.6;91.0541_220.8;127.0752_315.5;169.0761_320.7 5 31 580 580_CNP0288152 0.595493927921459 0.4417628476807309 InChI=1S/C12H16O3/c1-9(13)4-3-5-10-6-7-11(14)12(8-10)15-2/h6-8,14H,3-5H2,1-2H3 1584.0;1324.0;1772.0;1672.0;1672.0 2 79.0208:[c]([c])c([c][c])[O];84.0312:c([c])([c]O[C])[O];91.0541:[C][C][C]c([c][c])[c];127.0752:[C]([C])[c][c]c([c][O])O[C];169.0761:[C]([C][C][c][c]c([c][O])O[C])[C]=O 208.109944372 CNP0313182 C12H16O3 79.0208:[C5H3O]+;84.0312:[C4H5O2-H]+;91.0541:[C7H9-2H]+;127.0752:[C7H9O2+H]+H+;169.0761:[C9H11O3+H]+H+ UHFFFAOYSA GSNZRKKZTDECQE 102.0087842259523 79.0208_357.5;84.0312_215.6;91.0541_220.8;127.0752_315.5;169.0761_320.7 5 31 580 580_CNP0313182 0.6409076288950923 0.4410022808663237 InChI=1S/C12H16O3/c1-3-15-8-4-5-10-6-7-11(13)12(9-10)14-2/h4-7,9,13H,3,8H2,1-2H3 1584.0;1324.0;1584.0;1672.0;1784.0 2 79.0208:[c]([c])c([c][c])[O];84.0312:c([c])([c]O[C])[O];91.0541:[C](=[C][C])c([c][c])[c];127.0752:[C](=[C][C][O])[c][c][c]O[C];169.0761:[C](=[C][C]O[C])[c][c]c([c][O])O[C] 208.109944372 CNP0100720 C12H16O3 79.0208:[C5H3O]+;84.0312:[C4H5O2-H]+;91.0541:[C7H7]+;127.0752:[C7H8O2+2H]+H+;169.0761:[C9H11O3+H]+H+ UHFFFAOYSA FXTHXNMWVSIYKM 101.8331594615168 79.0208_357.5;84.0312_215.6;91.0541_220.8;127.0752_315.5;169.0761_320.7 5 31 580 580_CNP0100720 0.5920738535675015 0.4225136466183488 InChI=1S/C12H16O3/c1-10(8-13)6-7-15-12-4-2-11(9-14)3-5-12/h2-5,9-10,13H,6-8H2,1H3 1324.0;1203.0;1672.0;1324.0 2 79.0208:[c][c]c([c])[C]=O;91.0541:[c]1[c]c([c][c][c]1)[C];127.0752:[C]([C][C]([C])[C][O])O[c][c];169.0761:[c]([c][c][C]=O)[c]O[C][C][C][C][O] 208.109944372 CNP0270249 C12H16O3 79.0208:[C5H4O-H]+;91.0541:[C7H5+H]+H+;127.0752:[C7H12O2-H]+;169.0761:[C9H11O3+H]+H+ UHFFFAOYSA QUQDYOKYXXSYLD 97.56389347064456 79.0208_357.5;91.0541_220.8;127.0752_315.5;169.0761_320.7 4 31 580 580_CNP0270249 0.5880340517850449 0.4200228912492611 InChI=1S/C12H16O3/c1-12(2,13)11-7-8-6-9(14-3)4-5-10(8)15-11/h4-6,11,13H,7H2,1-3H3 1672.0;1268.0;1672.0;1224.0 2 79.0208:[c]1[C][C]Oc1[c];91.0541:[c]1[c][c][c]c([C])[c]1;127.0752:[c]1[C][C](C([C])([C])[O])O[c]1;169.0761:c1([c][c]O[C])[C][C]([C]([C])[O])O[c]1 208.109944372 CNP0434408 C12H16O3 79.0208:[C5H4O-H]+;91.0541:[C7H4+2H]+H+;127.0752:[C7H10O2]+H+;169.0761:[C9H11O3+H]+H+ UHFFFAOYSA TZZLZSQGHOZVTL 96.9887456773459 79.0208_357.5;91.0541_220.8;127.0752_315.5;169.0761_320.7 4 31 580 580_CNP0434408 0.5918009968663557 0.4131541849772036 InChI=1S/C12H16O3/c1-12(2,15)6-5-10-7-9(8-13)3-4-11(10)14/h3-7,13-15H,8H2,1-2H3 1672.0;1684.0;1672.0;1224.0 2 79.0208:[c]([c][c][c])[c][O];91.0541:[C](=[C][c][c])[C]([C])[C];127.0752:[C](=[C][c][c][O])C([C])([C])[O];169.0761:[C](=[C]c([c][c][C][O])[c][O])[C]([C])[O] 208.109944372 CNP0174938 C12H16O3 79.0208:[C5H4O-H]+;91.0541:[C7H8-H]+;127.0752:[C7H10O2]+H+;169.0761:[C9H11O3+H]+H+ UHFFFAOYSA OWGMKPUUVAPERD 95.40267210937546 79.0208_357.5;91.0541_220.8;127.0752_315.5;169.0761_320.7 4 31 580 580_CNP0174938 0.5794449045292 0.4104428005931455 InChI=1S/C12H16O3/c1-6-4-9-7(2)11(13)8(3)12(14)10(9)5-15-6/h6,13-14H,4-5H2,1-3H3 1772.0;1324.0;1572.0;1324.0 2 79.0208:[C]1[C][c][c][C]O1;84.0312:c([C])([c][O])[c][O];127.0752:[C]1([C])[C][c]c([C]O1)[c][O];169.0761:[C]([C])([C])O[C][c]c(c([C])[c][O])[O] 208.109944372 CNP0215174 C12H16O3 79.0208:[C5H5O-2H]+;84.0312:[C4H5O2-H]+;127.0752:[C7H9O2+H]+H+;169.0761:[C9H13O3]+ UHFFFAOYSA ZXRZTYYXLVSFMP 94.77657820845307 79.0208_357.5;84.0312_215.6;127.0752_315.5;169.0761_320.7 4 31 580 580_CNP0215174 0.5864059035871994 0.4073097949499689 InChI=1S/C12H16O3/c1-5-10(13)9-6-7-11(14-3)8(2)12(9)15-4/h6-7H,5H2,1-4H3 1672.0;1572.0;1672.0;1224.0 2 79.0208:[c][c][c]C([C])=O;84.0312:[C]([c][c]O[C])=O;127.0752:c([C])(c([c])O[C])[c]O[C];169.0761:c([C])([c]O[C])c([c]C([C])=O)O[C] 208.109944372 CNP0076690 C12H16O3 79.0208:[C5H4O-H]+;84.0312:[C4H3O2]+H+;127.0752:[C7H10O2]+H+;169.0761:[C9H11O3+H]+H+ UHFFFAOYSA AEDLWPLURGCFTR 94.0531264779344 79.0208_357.5;84.0312_215.6;127.0752_315.5;169.0761_320.7 4 31 580 580_CNP0076690 0.5856971390300384 0.4020823409257551 InChI=1S/C12H16O3/c1-7-4-9-8(2)11(13)5-12(14-3)10(9)6-15-7/h5,7,13H,4,6H2,1-3H3 1684.0;1324.0;1572.0;1572.0 2 79.0208:[c]([C])c([c][c])[O];84.0312:[c]([c][c]O[C])[O];127.0752:[C]([C])([C])O[C][c][c]O[C];169.0761:[C]([C])([C])O[C][c]c([c][c][O])O[C] 208.109944372 CNP0245919 C12H16O3 79.0208:[C5H4O-H]+;84.0312:[C4H5O2-H]+;127.0752:[C7H11O2]+;169.0761:[C9H13O3]+ UHFFFAOYSA WEOOJHUZRJSUAQ 92.84603938945092 79.0208_357.5;84.0312_215.6;127.0752_315.5;169.0761_320.7 4 31 580 580_CNP0245919 0.5788835790289191 0.4010143446512332 InChI=1S/C12H16O3/c1-6(9(4)13)10-5-11(14)8(3)12(15)7(10)2/h5-6,14-15H,1-4H3 1684.0;1324.0;1772.0;1324.0 2 79.0208:c([C])([c][c])[c][O];84.0312:c([C])([c][O])[c][O];127.0752:[c]([C])c(c([C])c([c])[O])[O];169.0761:c([C])(c([c][c][C]C([C])=O)[O])[c][O] 208.109944372 CNP0219373 C12H16O3 79.0208:[C5H4O-H]+;84.0312:[C4H5O2-H]+;127.0752:[C7H9O2+H]+H+;169.0761:[C9H10O3+2H]+H+ UHFFFAOYSA NIJXMDSDVNFHJC 92.59942516624542 79.0208_357.5;84.0312_215.6;127.0752_315.5;169.0761_320.7 4 31 580 580_CNP0219373 0.6007922151595856 0.3947524500268938 InChI=1S/C12H16O3/c1-3-10(13)6-4-9-5-7-11(14)12(8-9)15-2/h5,7-8,14H,3-4,6H2,1-2H3 1584.0;1324.0;1672.0;1672.0 2 79.0208:[c]([c])c([c][c])[O];84.0312:c([c])([c]O[C])[O];127.0752:[C][C][c][c]c([c][O])O[C];169.0761:[C]([C][c][c]c([c][O])O[C])C([C])=O 208.109944372 CNP0158112 C12H16O3 79.0208:[C5H3O]+;84.0312:[C4H5O2-H]+;127.0752:[C7H9O2+H]+H+;169.0761:[C9H11O3+H]+H+ UHFFFAOYSA MDOAFJBLZREPFB 91.15347229598156 79.0208_357.5;84.0312_215.6;127.0752_315.5;169.0761_320.7 4 31 580 580_CNP0158112 0.6147067366532566 0.394526647145559 InChI=1S/C12H16O3/c1-8-6-11(14)7-10(12(8)15-3)5-4-9(2)13/h6-7,14H,4-5H2,1-3H3 1684.0;1224.0;1224.0 2 79.0208:c([C])([c][c][O])[c];127.0752:[C]([C]C([C])=O)[c][c]O[C];169.0761:[C]([C]C([C])=O)c([c][c][O])[c]O[C] 208.109944372 CNP0062809 C12H16O3 79.0208:[C5H4O-H]+;127.0752:[C7H10O2]+H+;169.0761:[C9H12O3]+H+ UHFFFAOYSA XJZLTDROZZMTHP 91.10133147535664 79.0208_357.5;127.0752_315.5;169.0761_320.7 3 31 580 580_CNP0062809 0.5939431579927605 0.3927365295039631 InChI=1S/C12H16O3/c1-8(2)9-5-11(14-3)10(7-13)12(6-9)15-4/h5-8H,1-4H3 1772.0;1224.0;1224.0;1684.0;1772.0 2 79.0208:[c]([c])[c][c]O[C];84.0312:[c]([C]=O)[c]O[C];91.0541:[C]([C])([C])c([c])[c][c];127.0752:[c]([c][c]O[C])[c][c]O[C];140.0497:c([C]=O)(c([c])O[C])[c]O[C] 208.109944372 CNP0319120 C12H16O3 79.0208:[C5H5O-2H]+;84.0312:[C4H4O2]+;91.0541:[C7H8-H]+;127.0752:[C7H8O2+2H]+H+;140.0497:[C7H8O3]+ UHFFFAOYSA JPAGXQONFKYUJT 90.6879700412765 79.0208_357.5;84.0312_215.6;91.0541_220.8;127.0752_315.5;140.0497_278.7 5 31 580 580_CNP0319120 0.5851083130790872 1.0 InChI=1S/C14H26O3/c1-17-14(16)12-10-8-6-4-2-3-5-7-9-11-13-15/h2,4,15H,3,5-13H2,1H3 796.0;696.0;796.0;808.0;896.0;696.0;972.0;696.0;896.0;696.0;696.0;896.0;696.0;896.0;808.0;708.0;460.0 2 67.0531:[C](=[C])[C][C][C];69.0705:[C]([C])[C][C][C];81.0694:[C](=[C])[C][C][C][C];85.0627:[C]([C])[C][C][C]=O;93.0683:[C]([C]=[C])[C][C][C][C];95.0856:[C]([C]=[C])[C][C][C][C];97.0644:[C]([C])[C][C][C][C]=O;97.1003:[C][C]=[C][C][C][C][C];107.0835:[C]([C]=[C][C])[C][C][C][C];109.1014:[C]([C]=[C][C])[C][C][C][C];111.1164:[C]([C]=[C][C][C][C][C])[C];121.1003:[C]([C]=[C][C][C])[C][C][C][C];123.1161:[C]([C]=[C][C][C])[C][C][C][C];135.1163:[C]([C]=[C][C][C][C])[C][C][C][C];153.1268:[C]([C]=[C][C][C][C][C][C]=O)[C][C];165.1612:[C]([C]=[C][C][C][C][C])[C][C][C][C][C];229.1782:[C]([C]=[C][C][C][C][C]C(=O)[O])[C][C][C][C][C][O] 242.188194692 CNP0196105 C14H26O3 67.0531:[C5H8-H]+;69.0705:[C5H9]+;81.0694:[C6H10-H]+;85.0627:[C5H7O+H]+H+;93.0683:[C7H11-2H]+;95.0856:[C7H11]+;97.0644:[C6H8O]+H+;97.1003:[C7H12]+H+;107.0835:[C8H13-2H]+;109.1014:[C8H13]+;111.1164:[C8H14]+H+;121.1003:[C9H15-2H]+;123.1161:[C9H15]+;135.1163:[C10H17-2H]+;153.1268:[C10H15O+H]+H+;165.1612:[C12H21]+;229.1782:[C13H23O3+H]+H+ UHFFFAOYSA MRITWMKUVGBKRX 549.1996668798926 67.0531_279.7;69.0705_399.6;81.0694_404.6;85.0627_254.7;93.0683_549.5;95.0856_549.5;97.0644_319.7;97.1003_454.5;107.0835_229.8;109.1014_949.1;111.1164_319.7;121.1003_259.7;123.1161_204.8;135.1163_999.0;153.1268_999.0;165.1612_344.7;229.1782_399.6 17 32 965 965_CNP0196105 1.0 0.9192638295216664 InChI=1S/C14H26O3/c1-13(2)6-9-10(7-13)14(3,4-5-15)8-11(16)12(9)17/h9-12,15-17H,4-8H2,1-3H3 1156.0;796.0;1044.0;796.0;796.0;1056.0;696.0;1256.0;1056.0;1156.0;1244.0;1044.0;1244.0;1044.0;1044.0;1056.0;448.0 2 67.0531:[C][C][C]([C])[C];69.0705:C([C])([C])([C])[C];81.0694:[C]1[C][C]([C])[C][C]1;85.0627:[C]([C][C]([C])[C])[O];95.0856:[C]1[C]C([C])([C])[C][C]1;97.0644:[C][C][C]([C])[C][C][O];97.1003:[C]1[C]C([C])([C])[C][C]1;105.0693:[C]1([C]C([C])([C])[C][C]1)[C];107.0835:[C]1([C]C([C])([C])[C][C]1)[C];109.1014:[C]1([C]C([C])([C])[C][C]1)[C];121.1003:[C]1[C]C([C])([C])[C][C]1[C][C];123.1161:[C]1[C]C([C])([C])[C][C]1[C][C];135.1163:[C]1[C]C([C])([C])[C][C]1[C]([C])[C];153.1268:[C]([C][C]([C])[C]1[C][C]([C])[C][C]1)[O];157.0837:[C]([C][C]1[C][C]([C]([C][C]1)[O])[O])[O];165.1612:[C][C]C([C])([C])[C]1[C]C([C])([C])[C][C]1;229.1782:[C]([C]C1([C])[C][C]([C]([C]2[C][C]([C])[C][C]21)[O])[O])[O] 242.188194692 CNP0138975 C14H26O3 67.0531:[C5H8-H]+;69.0705:[C5H10-H]+;81.0694:[C6H9]+;85.0627:[C5H10O-H]+;95.0856:[C7H12-H]+;97.0644:[C6H9O]+;97.1003:[C7H12]+H+;105.0693:[C8H11-2H]+;107.0835:[C8H11]+;109.1014:[C8H11+H]+H+;121.1003:[C9H15-2H]+;123.1161:[C9H15]+;135.1163:[C10H17-2H]+;153.1268:[C10H17O]+;157.0837:[C8H13O3]+;165.1612:[C12H20]+H+;229.1782:[C13H23O3+H]+H+ UHFFFAOYSA AALBGIFTYSUZNT 504.8593889480336 67.0531_279.7;69.0705_399.6;81.0694_404.6;85.0627_254.7;95.0856_549.5;97.0644_319.7;97.1003_454.5;105.0693_279.7;107.0835_229.8;109.1014_949.1;121.1003_259.7;123.1161_204.8;135.1163_999.0;153.1268_999.0;157.0837_239.8;165.1612_344.7;229.1782_399.6 17 32 965 965_CNP0138975 0.7907811552055741 0.8997515422566483 InChI=1S/C14H26O3/c1-10(12(15)16)6-7-11-13(2,3)8-5-9-14(11,4)17/h10-11,17H,5-9H2,1-4H3,(H,15,16) 1156.0;796.0;1244.0;796.0;1244.0;1056.0;1044.0;1156.0;1044.0;908.0;708.0;908.0;1244.0;796.0;796.0;448.0 2 67.0531:[C][C][C][C][C];69.0705:[C]([C])[C]([C])[C];81.0694:[C]([C])C([C])([C])[C];85.0627:[C][C][C][C]([C])[O];95.0856:[C]([C])C([C])([C])[C][C];97.0644:[C]([C][C]([C])[C]=O)[C];97.1003:[C]([C])C([C])([C])[C][C];109.1014:[C]([C][C][C][C])[C]([C])[C];111.1164:[C]([C][C])C([C])([C])[C][C];121.1003:[C]1[C][C][C]([C])[C]C1([C])[C];123.1161:[C]1[C][C][C]([C])[C]C1([C])[C];135.1163:[C]1[C][C][C]([C])[C]([C])C1([C])[C];141.0529:[C]([C][C]C(=O)[O])[C][C]([C])[O];153.1268:[C]([C])[C]1[C]([C])[C][C][C]C1([C])[O];157.0837:[C]([C][C]([C])C(=O)[O])[C][C]([C])[O];229.1782:[C]([C][C]C(=O)[O])[C]1C([C])([C])[C][C][C]C1([C])[O] 242.188194692 CNP0109171 C14H26O3 67.0531:[C5H8-H]+;69.0705:[C5H10-H]+;81.0694:[C6H11-2H]+;85.0627:[C5H10O-H]+;95.0856:[C7H13-2H]+;97.0644:[C6H8O]+H+;97.1003:[C7H13]+;109.1014:[C8H14-H]+;111.1164:[C8H15]+;121.1003:[C9H15-2H]+;123.1161:[C9H15]+;135.1163:[C10H17-2H]+;141.0529:[C7H11O3-2H]+;153.1268:[C10H18O-H]+;157.0837:[C8H14O3-H]+;229.1782:[C13H23O3+H]+H+ UHFFFAOYSA PHRPMBLSUPFUQJ 494.14324728202087 67.0531_279.7;69.0705_399.6;81.0694_404.6;85.0627_254.7;95.0856_549.5;97.0644_319.7;97.1003_454.5;109.1014_949.1;111.1164_319.7;121.1003_259.7;123.1161_204.8;135.1163_999.0;141.0529_219.8;153.1268_999.0;157.0837_239.8;229.1782_399.6 16 32 965 965_CNP0109171 0.8452013018506933 0.8522796891005555 InChI=1S/C17H24N/c1-3-13(2)8-4-5-9-16-14-12-15(14)17-10-6-7-11-18(16)17/h3-5,8-9,14-16H,6-7,10-12H2,1-2H3/q+1 696.0;612.0;348.0;796.0;696.0;612.0;1714.0;1001.0;348.0;448.0;653.0;1449.0;1201.0;1857.0;448.0 2 67.0531:[C](=[C])C([C])=[C];69.0705:[C]([C])=C([C])[C];81.0694:[C]([C])=C([C])[C]=[C];91.0542:[C]([C]=[C]C([C])=[C])=[C];93.0683:[C]([C]=[C]C([C])=[C])=[C];95.0856:[C]([C])=C([C])[C]=[C][C];97.1003:[C]([C][C][C][C][C])[C];105.0693:[C]([C]=[C]C([C])=[C])=[C][C];107.0835:[C]([C])=C([C])[C]=[C][C]=[C];109.1014:[C]([C])=C([C])[C]=[C][C]=[C];121.1003:[C]([C])=C([C])[C]=[C][C]=[C][C];135.1163:[C]([C])=C([C])[C]=[C][C]=[C][C][C];157.0837:[C]([C]=[C])=[C][C]1[C]2[C][C]2C([C][C])=[N+]1;165.1612:[C]([C])=C([C])[C]=[C][C]=[C][C][N+][C][C];229.1782:[C]([C]=[C]C([C])=[C])=[C][C]1[C]2[C][C]2C=3[C][C][C][C][N+]13 242.19032618809 CNP0304871 C17H24N+ 67.0531:[C5H6]+H+;69.0705:[C5H8]+H+;81.0694:[C6H9]+;91.0542:[C7H8-H]+;93.0683:[C7H8]+H+;95.0856:[C7H10]+H+;97.1003:[C7H11+H]+H+;105.0693:[C8H9]+;107.0835:[C8H11]+;109.1014:[C8H11+H]+H+;121.1003:[C9H12]+H+;135.1163:[C10H13+H]+H+;157.0837:[C11H13N-2H]+;165.1612:[C11H16N+2H]+H+;229.1782:[C16H21N+H]+H+ UHFFFAOYSA ZGGASQUTZHTTQR 468.0717213425235 67.0531_279.7;69.0705_399.6;81.0694_404.6;91.0542_649.4;93.0683_549.5;95.0856_549.5;97.1003_454.5;105.0693_279.7;107.0835_229.8;109.1014_949.1;121.1003_259.7;135.1163_999.0;157.0837_239.8;165.1612_344.7;229.1782_399.6 15 32 965 965_CNP0304871 0.7166623693220494 0.8247250266863856 InChI=1S/C14H26O3/c1-2-3-4-5-6-7-8-9-13-10-12(15)11-14(16)17-13/h12-13,15H,2-11H2,1H3 1256.0;796.0;1256.0;1056.0;1256.0;1256.0;796.0;1256.0;796.0;1256.0;1244.0;1256.0;348.0;1168.0;448.0 2 67.0531:[C]([C])[C][C][C];69.0705:[C]([C])[C][C][C];81.0694:[C]([C])[C][C][C][C];85.0627:[C]([C])[C][C][C][O];95.0856:[C]([C])[C][C][C][C][C];97.0644:[C]([C])[C][C][C][C][O];97.1003:[C]([C])[C][C][C][C][C];109.1014:[C]([C])[C][C][C][C][C][C];111.1164:[C]([C])[C][C][C][C][C][C];123.1161:[C]([C])[C][C][C][C][C][C][C];141.0529:[C]([C])[C][C]OC([C][C][O])=O;153.1268:[C]([C])[C][C][C][C][C][C][C]([C])[O];157.0837:[C]([C])[C][C]1[C][C]([C]C(=O)O1)[O];165.1612:[C]([C])[C][C][C][C][C][C][C][C][C][C];229.1782:[C]([C])[C][C][C][C][C][C][C]1[C][C]([C]C(=O)O1)[O] 242.188194692 CNP0403529 C14H26O3 67.0531:[C5H9-2H]+;69.0705:[C5H10-H]+;81.0694:[C6H11-2H]+;85.0627:[C5H9O]+;95.0856:[C7H13-2H]+;97.0644:[C6H11O-2H]+;97.1003:[C7H14-H]+;109.1014:[C8H15-2H]+;111.1164:[C8H16-H]+;123.1161:[C9H17-2H]+;141.0529:[C7H11O3-2H]+;153.1268:[C10H19O-2H]+;157.0837:[C8H13O3]+;165.1612:[C12H22-H]+;229.1782:[C13H23O3+H]+H+ UHFFFAOYSA OMEIKHSVICPVJQ 452.9387099236735 67.0531_279.7;69.0705_399.6;81.0694_404.6;85.0627_254.7;95.0856_549.5;97.0644_319.7;97.1003_454.5;109.1014_949.1;111.1164_319.7;123.1161_204.8;141.0529_219.8;153.1268_999.0;157.0837_239.8;165.1612_344.7;229.1782_399.6 15 32 965 965_CNP0403529 0.8670673686177633 0.8080352823059469 InChI=1S/C14H26O3/c15-13-11-9-7-5-3-1-2-4-6-8-10-12-14(16)17/h7,9,15H,1-6,8,10-13H2,(H,16,17) 696.0;696.0;696.0;348.0;896.0;696.0;708.0;696.0;896.0;696.0;696.0;896.0;696.0;896.0;708.0;696.0 2 67.0531:[C]([C])[C]=[C][C];69.0705:[C]([C])[C][C]=[C];81.0694:[C]([C])[C][C]=[C][C];85.0627:[C]([C])=[C][C][C][O];93.0683:[C][C][C][C][C]=[C][C];95.0856:[C][C][C][C][C]=[C][C];97.0644:[C]([C])[C][C][C][C]=O;97.1003:[C]([C])[C][C][C][C][C];107.0835:[C]([C][C][C][C]=[C][C])[C];109.1014:[C]([C][C][C][C]=[C][C])[C];111.1164:[C]([C][C])[C][C][C][C][C];121.1003:[C]([C][C][C][C]=[C][C])[C][C];123.1161:[C]([C][C][C][C]=[C][C])[C][C];135.1163:[C]([C][C][C][C]=[C][C])[C][C][C];153.1268:[C]([C][C][C])[C][C][C][C][C][C]=O;165.1612:[C]([C][C][C][C]=[C][C])[C][C][C][C][C] 242.188194692 CNP0264070 C14H26O3 67.0531:[C5H7]+;69.0705:[C5H8]+H+;81.0694:[C6H9]+;85.0627:[C5H9O]+;93.0683:[C7H11-2H]+;95.0856:[C7H11]+;97.0644:[C6H9O]+;97.1003:[C7H13]+;107.0835:[C8H13-2H]+;109.1014:[C8H13]+;111.1164:[C8H15]+;121.1003:[C9H15-2H]+;123.1161:[C9H15]+;135.1163:[C10H17-2H]+;153.1268:[C10H17O]+;165.1612:[C12H20]+H+ UHFFFAOYSA PXYSSHWBJZENJR 443.772707869626 67.0531_279.7;69.0705_399.6;81.0694_404.6;85.0627_254.7;93.0683_549.5;95.0856_549.5;97.0644_319.7;97.1003_454.5;107.0835_229.8;109.1014_949.1;111.1164_319.7;121.1003_259.7;123.1161_204.8;135.1163_999.0;153.1268_999.0;165.1612_344.7 16 32 965 965_CNP0264070 0.9567833205029909 0.8051916941454723 InChI=1S/C14H26O3/c1-2-3-4-5-7-10-13(15)11-8-6-9-12-14(16)17/h6,8,13,15H,2-5,7,9-12H2,1H3,(H,16,17) 696.0;796.0;908.0;908.0;696.0;696.0;348.0;696.0;708.0;448.0;808.0;708.0 2 67.0531:[C](=[C][C][C])[C];69.0705:[C]([C])[C][C][C];79.0217:[C]=[C][C][C][C]=O;85.0627:[C](=[C])[C][C]([C])[O];97.0644:[C](=[C][C][C])[C][C][O];109.1014:[C]([C])[C][C][C][C][C][C];111.1164:[C]([C])[C][C][C][C][C][C];123.1161:[C]([C])[C][C][C][C][C][C][C];153.1268:[C]([C])[C][C][C]([C][C]=[C][C][C])[O];157.0837:[C](=[C][C][C]C(=O)[O])[C][C]([C])[O];165.1612:[C]([C])[C][C][C][C][C][C][C][C]=[C][C];229.1782:[C]([C])[C][C][C][C][C]([C][C]=[C][C][C]C(=O)[O])[O] 242.188194692 CNP0153280 C14H26O3 67.0531:[C5H6]+H+;69.0705:[C5H10-H]+;79.0217:[C5H5O-2H]+;85.0627:[C5H8O]+H+;97.0644:[C6H9O]+;109.1014:[C8H14-H]+;111.1164:[C8H14]+H+;123.1161:[C9H17-2H]+;153.1268:[C10H17O]+;157.0837:[C8H13O3]+;165.1612:[C12H21]+;229.1782:[C13H23O3+H]+H+ UHFFFAOYSA ZOHRMFGRPIENQB 442.2110101991497 67.0531_279.7;69.0705_399.6;79.0217_329.7;85.0627_254.7;97.0644_319.7;109.1014_949.1;111.1164_319.7;123.1161_204.8;153.1268_999.0;157.0837_239.8;165.1612_344.7;229.1782_399.6 12 32 965 965_CNP0153280 0.9476154098293692 0.7980584169548297 InChI=1S/C14H26O3/c1-13(2,17)9-6-8-14(3)7-4-5-10(15)11(14)12(9)16/h9-12,15-17H,4-8H2,1-3H3 1156.0;1044.0;1156.0;796.0;1256.0;1056.0;1156.0;1044.0;1044.0;1256.0;1056.0;1156.0;1056.0;1156.0;1044.0;1592.0;448.0 2 67.0531:[C]([C])[C]([C])[C];69.0705:[C]([C])[C]([C])[C];81.0694:[C][C][C][C]([C])[C];85.0627:[C]([C])C([C])([C])[O];91.0542:[C]1[C][C][C]([C])[C][C]1;93.0683:[C]1[C][C][C]([C])[C][C]1;95.0856:[C]1[C][C][C]([C])[C][C]1;97.0644:[C]1[C][C][C][C][C]1[O];97.1003:[C][C][C][C]([C])[C][C];105.0693:[C]1[C][C]C([C])([C])[C][C]1;107.0835:[C]1[C][C]C([C])([C])[C][C]1;109.1014:[C]1[C][C]C([C])([C])[C][C]1;121.1003:[C]1[C][C]C([C])([C][C])[C][C]1;123.1161:[C]1[C][C]C([C])([C][C])[C][C]1;153.1268:[C][C][C]C1([C])[C][C][C][C]([C]1)[O];157.0837:[C]([C])([C][C]([C]C([C])([C])[O])[O])[O];229.1782:[C]1[C][C]C2([C])[C][C][C]([C]([C]2[C]1[O])[O])[C]([C])[O] 242.188194692 CNP0255711 C14H26O3 67.0531:[C5H8-H]+;69.0705:[C5H9]+;81.0694:[C6H10-H]+;85.0627:[C5H10O-H]+;91.0542:[C7H9-2H]+;93.0683:[C7H9]+;95.0856:[C7H9+H]+H+;97.0644:[C6H9O]+;97.1003:[C7H13]+;105.0693:[C8H11-2H]+;107.0835:[C8H11]+;109.1014:[C8H11+H]+H+;121.1003:[C9H13]+;123.1161:[C9H13+H]+H+;153.1268:[C10H17O]+;157.0837:[C8H15O3-2H]+;229.1782:[C13H23O3+H]+H+ UHFFFAOYSA FTIVKFWFAQMVTF 438.29341674228687 67.0531_279.7;69.0705_399.6;81.0694_404.6;85.0627_254.7;91.0542_649.4;93.0683_549.5;95.0856_549.5;97.0644_319.7;97.1003_454.5;105.0693_279.7;107.0835_229.8;109.1014_949.1;121.1003_259.7;123.1161_204.8;153.1268_999.0;157.0837_239.8;229.1782_399.6 17 32 965 965_CNP0255711 0.7352898827193131 0.7876797777312825 InChI=1S/C17H23N/c1-2-8-16-15-10-5-4-9-14(15)13-17(18-16)11-6-3-7-12-17/h2,4-5,9-10,16,18H,1,3,6-8,11-13H2/p+1 1449.0;796.0;753.0;696.0;1877.0;753.0;653.0;1101.0;1101.0;2141.0;2341.0;1101.0;2077.0;1877.0;1244.0;796.0;612.0 2 67.0531:[C]([C])[C][C][C];69.0705:[C]([C][C][C])[C];81.0694:[C]1[C][C][C][C][C]1;91.0542:[c]1[c][c]c([C])[c][c]1;93.0683:[C](=[C])[C][C][c][c][c];95.0856:[C]1[C][C][C][C]([C]1)[C];97.1003:[C]1[C][C][C][C]([C]1)[C];105.0693:[c]1[c][c][c]c([c]1)[C][C];107.0835:[c]1[c][c][c]c([c]1)[C][N+];109.1014:[C]1[C][C][C][C]([C]1)[C][c];111.1164:[C]1[C][C][C][C]([C]1)[C][c];121.1003:[c]1[c][c][c]c([c]1)[C]([C])[N+];123.1161:[C]1[C][C][C][C]([C]1)[C][c][c];135.1163:[C]([C])[C][C]([C][C])[C][c][c][c];157.0837:[c]1[c][c]c2[C][C]([C])[N+][C]([C])c2[c]1;165.1612:[C](=[C])[C][C][N+]C1([C][C][C][C][C]1)[C];229.1782:[c]1[c][c]c2[C]C3([C][C][C][C][C]3)[N+][C]([C][C])c2[c]1 242.19032618809 CNP0024732 C17H24N+ 67.0531:[C5H8-H]+;69.0705:[C5H10-H]+;81.0694:[C6H10-H]+;91.0542:[C7H6]+H+;93.0683:[C7H8]+H+;95.0856:[C7H12-H]+;97.1003:[C7H12]+H+;105.0693:[C8H7+H]+H+;107.0835:[C7H7N+H]+H+;109.1014:[C8H12]+H+;111.1164:[C8H12+2H]+H+;121.1003:[C8H9N+H]+H+;123.1161:[C9H12+2H]+H+;135.1163:[C10H14]+H+;157.0837:[C11H13N-2H]+;165.1612:[C11H20N-H]+;229.1782:[C16H22N]+H+ UHFFFAOYSA AFQURPGOEXHEKR 432.59347153804816 67.0531_279.7;69.0705_399.6;81.0694_404.6;91.0542_649.4;93.0683_549.5;95.0856_549.5;97.1003_454.5;105.0693_279.7;107.0835_229.8;109.1014_949.1;111.1164_319.7;121.1003_259.7;123.1161_204.8;135.1163_999.0;157.0837_239.8;165.1612_344.7;229.1782_399.6 17 32 965 965_CNP0024732 0.676284604339494 0.7809287715335786 InChI=1S/C14H26O3/c1-4-5-6-7-14(10-12(15)16)8-9-17-13(2,3)11-14/h4-11H2,1-3H3,(H,15,16) 1144.0;1244.0;796.0;1256.0;696.0;1244.0;696.0;1044.0;1056.0;448.0;1144.0;1044.0 2 81.0694:[C]([C])[C][C][C][C];85.0627:C([C])([C])([C])O[C];95.0856:[C]([C])[C][C][C][C][C];97.1003:[C]([C])[C][C][C][C][C];109.1014:[C]([C])[C][C][C][C]([C])[C];111.1164:[C]([C])[C][C][C][C]([C])[C];123.1161:[C]([C])[C][C][C]C([C])([C])[C];141.0529:[C]([C])[C]([C][C][O])[C]C(=O)[O];153.1268:[C]([C])C1([C][C]OC([C])([C])[C]1)[C];157.0837:[C]1[C][C]([C]C(=O)[O])[C][C]([C])O1;165.1612:[C]([C])[C][C][C]C([C])([C])[C][C]([C])[C];229.1782:[C]([C])[C][C]C1([C][C]OC([C])([C])[C]1)[C]C(=O)[O] 242.188194692 CNP0291076 C14H26O3 81.0694:[C6H11-2H]+;85.0627:[C5H10O-H]+;95.0856:[C7H13-2H]+;97.1003:[C7H13]+;109.1014:[C8H14-H]+;111.1164:[C8H15]+;123.1161:[C9H16-H]+;141.0529:[C7H11O3-2H]+;153.1268:[C10H17O]+;157.0837:[C8H12O3]+H+;165.1612:[C12H21]+;229.1782:[C13H23O3+H]+H+ UHFFFAOYSA PPWHJIIUBXUACW 428.8858211831651 81.0694_404.6;85.0627_254.7;95.0856_549.5;97.1003_454.5;109.1014_949.1;111.1164_319.7;123.1161_204.8;141.0529_219.8;153.1268_999.0;157.0837_239.8;165.1612_344.7;229.1782_399.6 12 32 965 965_CNP0291076 0.8385527254697438 0.7809287715335786 InChI=1S/C14H26O3/c1-11(2)5-6-14(9-12(15)16)7-8-17-13(3,4)10-14/h11H,5-10H2,1-4H3,(H,15,16) 1144.0;1244.0;796.0;1256.0;696.0;1244.0;696.0;1044.0;1056.0;448.0;1144.0;1044.0 2 81.0694:[C]([C][C]([C])[C])[C];85.0627:C([C])([C])([C])O[C];95.0856:[C]([C][C]([C])[C])[C][C];97.1003:[C]([C][C]([C])[C])[C][C];109.1014:[C]([C][C]([C])[C])[C]([C])[C];111.1164:[C]([C][C]([C])[C])[C]([C])[C];123.1161:[C]([C][C]([C])[C])C([C])([C])[C];141.0529:[C]([C]C([C])([C]C(=O)[O])[C])[O];153.1268:[C]([C])C1([C][C]OC([C])([C])[C]1)[C];157.0837:[C]1[C][C]([C]C(=O)[O])[C][C]([C])O1;165.1612:[C]([C][C]([C])[C])C([C])([C])[C][C]([C])[C];229.1782:[C]([C][C][C])C1([C][C]OC([C])([C])[C]1)[C]C(=O)[O] 242.188194692 CNP0328784 C14H26O3 81.0694:[C6H11-2H]+;85.0627:[C5H10O-H]+;95.0856:[C7H13-2H]+;97.1003:[C7H13]+;109.1014:[C8H14-H]+;111.1164:[C8H15]+;123.1161:[C9H16-H]+;141.0529:[C7H11O3-2H]+;153.1268:[C10H17O]+;157.0837:[C8H12O3]+H+;165.1612:[C12H21]+;229.1782:[C13H23O3+H]+H+ UHFFFAOYSA KXIRDJYVHVRYML 428.8858211831651 81.0694_404.6;85.0627_254.7;95.0856_549.5;97.1003_454.5;109.1014_949.1;111.1164_319.7;123.1161_204.8;141.0529_219.8;153.1268_999.0;157.0837_239.8;165.1612_344.7;229.1782_399.6 12 32 965 965_CNP0328784 0.8385527254697438 0.7715483430136377 InChI=1S/C14H26O3/c1-3-5-6-7-14-13(16)9-8-12(17-14)10-11(15)4-2/h12-14,16H,3-10H2,1-2H3 1256.0;1056.0;1551.0;708.0;1168.0;808.0;1068.0;1168.0;1068.0;1168.0;796.0;708.0;696.0;448.0 2 67.0531:[C]([C])[C][C][C];69.0705:[C]([C])[C][C][C];81.0694:[C]([C])[C][C][C][C];85.0627:[C]([C])C([C][C])=O;95.0856:[C]([C])[C][C][C][C][C];97.0644:[C]([C])C([C][C][C])=O;97.1003:[C]([C])[C][C][C][C][C];109.1014:[C]([C])[C][C][C][C][C][C];111.1164:[C]([C])[C][C][C][C][C][C];123.1161:[C]([C])[C][C][C][C][C][C][C];141.0529:[C]1[C][C]([C][C]=O)O[C][C]1[O];153.1268:[C]([C])[C][C][C][C]1[C][C][C][C]O1;157.0837:[C]1[C][C]([C]C([C])=O)O[C][C]1[O];229.1782:[C]([C])C([C][C]1[C][C][C]([C]([C][C][C][C])O1)[O])=O 242.188194692 CNP0380785 C14H26O3 67.0531:[C5H9-2H]+;69.0705:[C5H9]+;81.0694:[C6H10-H]+;85.0627:[C5H8O]+H+;95.0856:[C7H12-H]+;97.0644:[C6H10O-H]+;97.1003:[C7H12]+H+;109.1014:[C8H14-H]+;111.1164:[C8H14]+H+;123.1161:[C9H16-H]+;141.0529:[C7H10O3-H]+;153.1268:[C10H17O]+;157.0837:[C8H12O3]+H+;229.1782:[C13H23O3+H]+H+ UHFFFAOYSA QHNVOXATDFDTNG 423.7340929648229 67.0531_279.7;69.0705_399.6;81.0694_404.6;85.0627_254.7;95.0856_549.5;97.0644_319.7;97.1003_454.5;109.1014_949.1;111.1164_319.7;123.1161_204.8;141.0529_219.8;153.1268_999.0;157.0837_239.8;229.1782_399.6 14 32 965 965_CNP0380785 0.8144472304729762 0.739982039321946 InChI=1S/C14H26O3/c1-17-14(16)12-10-8-6-4-2-3-5-7-9-11-13-15/h13H,2-12H2,1H3 1291.0;796.0;1291.0;348.0;1291.0;708.0;796.0;1291.0;796.0;1291.0;708.0;1291.0;460.0 2 67.0531:[C]([C])[C][C][C];69.0705:[C]([C])[C][C][C];81.0694:[C]([C])[C][C][C][C];85.0627:[C]([C])[C][C][C]=O;95.0856:[C]([C])[C][C][C][C][C];97.0644:[C]([C])[C][C][C][C]=O;97.1003:[C][C][C][C][C][C][C];109.1014:[C]([C][C])[C][C][C][C][C];111.1164:[C]([C][C][C][C][C][C])[C];123.1161:[C]([C][C][C])[C][C][C][C][C];153.1268:[C]([C][C][C][C][C][C][C]=O)[C][C];165.1612:[C]([C][C][C][C][C][C])[C][C][C][C][C];229.1782:[C]([C][C][C][C][C][C]C(=O)[O])[C][C][C][C][C]=O 242.188194692 CNP0018335 C14H26O3 67.0531:[C5H9-2H]+;69.0705:[C5H10-H]+;81.0694:[C6H11-2H]+;85.0627:[C5H9O]+;95.0856:[C7H13-2H]+;97.0644:[C6H9O]+;97.1003:[C7H14-H]+;109.1014:[C8H15-2H]+;111.1164:[C8H16-H]+;123.1161:[C9H17-2H]+;153.1268:[C10H17O]+;165.1612:[C12H23-2H]+;229.1782:[C13H23O3+H]+H+ UHFFFAOYSA QQPFEUUPMQPRCT 406.3978894927163 67.0531_279.7;69.0705_399.6;81.0694_404.6;85.0627_254.7;95.0856_549.5;97.0644_319.7;97.1003_454.5;109.1014_949.1;111.1164_319.7;123.1161_204.8;153.1268_999.0;165.1612_344.7;229.1782_399.6 13 32 965 965_CNP0018335 0.8344431445052222 0.6677169291716242 InChI=1S/C14H26O3/c1-2-3-4-5-6-7-10-13(15)11-8-9-12-14(16)17/h2-12H2,1H3,(H,16,17) 796.0;1291.0;696.0;696.0;348.0;696.0;796.0;1291.0;448.0 2 69.0705:[C]([C])[C][C][C];85.0627:[C]([C])[C][C][C]=O;97.0644:[C]([C][C]C([C])=O)[C];97.1003:[C]([C])[C][C][C][C][C];123.1161:[C]([C])[C][C][C][C][C][C][C];153.1268:[C]([C])[C][C][C]C([C][C][C][C])=O;157.0837:[C]([C][C]C([C][C])=O)[C]C(=O)[O];165.1612:[C]([C])[C][C][C][C][C][C][C][C][C][C];229.1782:[C]([C])[C][C][C][C][C]C([C][C][C][C]C(=O)[O])=O 242.188194692 CNP0241941 C14H26O3 69.0705:[C5H10-H]+;85.0627:[C5H8O]+H+;97.0644:[C6H9O]+;97.1003:[C7H14-H]+;123.1161:[C9H17-2H]+;153.1268:[C10H17O]+;157.0837:[C8H13O3]+;165.1612:[C12H23-2H]+;229.1782:[C13H23O3+H]+H+ UHFFFAOYSA FCMLVMXRWKFUTG 366.7099150711208 69.0705_399.6;85.0627_254.7;97.0644_319.7;97.1003_454.5;123.1161_204.8;153.1268_999.0;157.0837_239.8;165.1612_344.7;229.1782_399.6 9 32 965 965_CNP0241941 0.7311658542176189 0.637834238627274 InChI=1S/C14H26O3/c1-3-5-6-7-8-9-10-13(15)11-12-14(16)17-4-2/h3-12H2,1-2H3 796.0;1291.0;796.0;696.0;796.0;348.0;796.0;796.0;448.0 2 69.0705:[C]([C])[C][C][C];85.0627:[C]([C])[C][C][C]=O;97.0644:[C]([C])[C][C][C][C]=O;97.1003:[C]([C])[C][C][C][C][C];123.1161:[C]([C])[C][C][C][C][C][C][C];141.0529:[C]([C])C([C][C]C(=O)O[C])=O;153.1268:[C]([C])[C][C][C][C][C]C([C][C])=O;157.0837:[C]([C])OC([C][C]C([C][C])=O)=O;229.1782:[C]([C])OC([C][C]C([C][C][C][C][C][C][C])=O)=O 242.188194692 CNP0273581 C14H26O3 69.0705:[C5H10-H]+;85.0627:[C5H8O]+H+;97.0644:[C6H10O-H]+;97.1003:[C7H14-H]+;123.1161:[C9H17-2H]+;141.0529:[C7H10O3-H]+;153.1268:[C10H18O-H]+;157.0837:[C8H13O3]+;229.1782:[C13H23O3+H]+H+ UHFFFAOYSA GSECHIHYKBKSOK 350.2983513786888 69.0705_399.6;85.0627_254.7;97.0644_319.7;97.1003_454.5;123.1161_204.8;141.0529_219.8;153.1268_999.0;157.0837_239.8;229.1782_399.6 9 32 965 965_CNP0273581 0.7858612179610637 0.6341793680823752 InChI=1S/C14H26O3/c1-10-8-12(3,4)14(17,7-6-11(2)15)13(5,16)9-10/h6-7,10-11,15-17H,8-9H2,1-5H3 1156.0;1044.0;1156.0;1156.0;796.0;1244.0;708.0;796.0;1044.0;796.0;448.0 2 67.0531:[C]([C])[C][C][C];69.0705:[C][C][C]([C])[C];81.0694:[C]([C])([C])[C][C][C];85.0627:[C]([C])[C][C]([C])[O];97.0644:[C](=[C])[C]([C]([C])[C])[O];97.1003:[C]([C])([C][C]([C])[C])[C];123.1161:[C]([C])([C][C]([C])[C])[C][C][C];141.0529:[C](=[C][C][O])[C](C([C])([C])[O])[O];153.1268:[C]1([C])[C]C([C])([C])[C]([C]([C])[C]1)[O];157.0837:[C](=[C][C]([C])[O])[C](C([C])([C])[O])[O];229.1782:[C](=[C][C]([C])[O])C1(C([C])([C])[C][C][C]C1([C])[O])[O] 242.188194692 CNP0164037 C14H26O3 67.0531:[C5H8-H]+;69.0705:[C5H9]+;81.0694:[C6H10-H]+;85.0627:[C5H10O-H]+;97.0644:[C6H9O]+;97.1003:[C7H14-H]+;123.1161:[C9H16-H]+;141.0529:[C7H11O3-2H]+;153.1268:[C10H17O]+;157.0837:[C8H14O3-H]+;229.1782:[C13H23O3+H]+H+ UHFFFAOYSA NWZPFJRLUUDDIH 348.2910976929412 67.0531_279.7;69.0705_399.6;81.0694_404.6;85.0627_254.7;97.0644_319.7;97.1003_454.5;123.1161_204.8;141.0529_219.8;153.1268_999.0;157.0837_239.8;229.1782_399.6 11 32 965 965_CNP0164037 0.7780067910181934 0.629645215113752 InChI=1S/C14H26O3/c1-9(2)12-6-5-10(3)7-13(12)17-14(16)8-11(4)15/h9-13,15H,5-8H2,1-4H3 1244.0;796.0;1244.0;1056.0;808.0;1256.0;708.0;1244.0;796.0;808.0;1244.0;796.0;448.0 2 67.0531:[C]([C])[C][C][C];69.0705:[C]([C])([C])[C][C];81.0694:[C]([C][C]([C])[C])[C];85.0627:[C]([C])([C])[C][C][O];95.0856:[C]1[C][C]([C])[C][C][C]1;97.0644:[C]([C])([C])[C]([C])[C][O];97.1003:[C]1[C][C]([C])[C][C][C]1;109.1014:[C]([C][C]([C])[C])[C][C][C];111.1164:[C]([C][C][C])[C][C]([C])[C];123.1161:[C]1[C][C]([C])[C][C][C]1[C][C];141.0529:[C][C][C]OC([C][C]([C])[O])=O;157.0837:[C]([C])[C][C]OC([C][C]([C])[O])=O;229.1782:[C]1[C][C]([C])[C][C]([C]1[C][C])OC([C][C]([C])[O])=O 242.188194692 CNP0007327 C14H26O3 67.0531:[C5H9-2H]+;69.0705:[C5H10-H]+;81.0694:[C6H11-2H]+;85.0627:[C5H9O]+;95.0856:[C7H12-H]+;97.0644:[C6H11O-2H]+;97.1003:[C7H12]+H+;109.1014:[C8H15-2H]+;111.1164:[C8H16-H]+;123.1161:[C9H16-H]+;141.0529:[C7H11O3-2H]+;157.0837:[C8H14O3-H]+;229.1782:[C13H23O3+H]+H+ UHFFFAOYSA XSJPRWBZLUYOOI 345.8009423929909 67.0531_279.7;69.0705_399.6;81.0694_404.6;85.0627_254.7;95.0856_549.5;97.0644_319.7;97.1003_454.5;109.1014_949.1;111.1164_319.7;123.1161_204.8;141.0529_219.8;157.0837_239.8;229.1782_399.6 13 32 965 965_CNP0007327 0.7651139385900714 0.4971182612212828 InChI=1S/C14H26O3/c1-3-5-7-9-11-13(15)17-14(16)12-10-8-6-4-2/h3-12H2,1-2H3 796.0;796.0;708.0;1303.0;348.0;808.0;1103.0;448.0 2 69.0705:[C]([C])[C][C][C];85.0627:[C]([C])[C][C][C]=O;95.0856:[C]([C])[C][C][C][C][C];97.0644:[C]([C])[C][C][C][C]=O;97.1003:[C]([C])[C][C][C][C][C];141.0529:[C]([C])[C][C][C]C(=O)O[C]=O;157.0837:[C]([C])[C][C][C][C]C(=O)O[C]=O;229.1782:[C]([C])[C][C][C][C]C(=O)OC([C][C][C][C][C])=O 242.188194692 CNP0288014 C14H26O3 69.0705:[C5H10-H]+;85.0627:[C5H8O]+H+;95.0856:[C7H13-2H]+;97.0644:[C6H10O-H]+;97.1003:[C7H13]+;141.0529:[C7H10O3-H]+;157.0837:[C8H13O3]+;229.1782:[C13H23O3+H]+H+ UHFFFAOYSA DAPZDAPTZFJZTO 273.01718346263993 69.0705_399.6;85.0627_254.7;95.0856_549.5;97.0644_319.7;97.1003_454.5;141.0529_219.8;157.0837_239.8;229.1782_399.6 8 32 965 965_CNP0288014 0.7180866222969985 1.0 InChI=1S/C10H18O4/c1-9(12)14-10(13)7-5-3-2-4-6-8-11/h11H,2-8H2,1H3 696.0;908.0;1291.0;708.0;820.0;348.0;708.0;1291.0;808.0;796.0;348.0 2 55.0552:[C][C][C][C];81.069:[C]([C][C][C][C])[C];83.0853:[C]([C][C][C][C])[C];111.0433:[C]([C])[C]C(=O)O[C][C];111.082:[C]([C][C][C])[C][C][C]=O;125.0575:[C]([C])[C][C]C(=O)O[C][C];125.0957:[C]([C][C][C][C])[C][C][C]=O;129.0549:[C]([C])[C]C(=O)OC([C])=O;129.0896:[C]([C][C][C])[C][C]C(=O)[O];155.0683:[C]([C][C][C])[C][C]C(=O)O[C]=O;157.0847:[C]([C][C])[C][C]C(=O)OC([C])=O 202.120509056 CNP0220022 C10H18O4 55.0552:[C4H7]+;81.069:[C6H11-2H]+;83.0853:[C6H11]+;111.0433:[C6H9O2-2H]+;111.082:[C7H12O-H]+;125.0575:[C7H11O2-2H]+;125.0957:[C8H14O-H]+;129.0549:[C6H9O3]+;129.0896:[C7H12O2]+H+;155.0683:[C8H12O3-H]+;157.0847:[C8H13O3]+ UHFFFAOYSA QNCYQSIQAGTLJX 351.2528594608059 55.0552_159.8;81.069_215.8;83.0853_599.4;111.0433_639.4;111.082_399.6;125.0575_187.8;125.0957_163.8;129.0549_183.8;129.0896_251.7;155.0683_211.8;157.0847_227.8 11 36 712 712_CNP0220022 1.0 0.9401269756316568 InChI=1S/C10H18O4/c1-3-8(7-12)9(4-5-11)6-10(13)14-2/h3,9,11-12H,4-7H2,1-2H3 808.0;708.0;708.0;960.0;348.0;908.0;708.0;696.0;348.0 2 55.0552:[C]([C])=[C][C];111.0433:[C][C][C][C]C(=O)O[C];111.082:[C]([C])=C([C][O])[C][C][C];125.0575:[C]([C])=C([C][O])[C][C][C]=O;125.0957:[C]([C])=C([C][O])[C]([C][C])[C];129.0549:[C]([C][O])[C][C]C(=O)O[C];129.0896:[C]([C])=C([C][O])[C][C][C][O];155.0683:C(=[C])([C][O])[C]([C])[C]C(=O)O[C];157.0847:[C]([C])=C([C][O])[C][C]C(=O)O[C] 202.120509056 CNP0350766 C10H18O4 55.0552:[C4H5+H]+H+;111.0433:[C6H9O2-2H]+;111.082:[C7H11O]+;125.0575:[C7H9O2]+;125.0957:[C8H13O]+;129.0549:[C6H9O3]+;129.0896:[C7H13O2]+;155.0683:[C8H11O3]+;157.0847:[C8H13O3]+ UHFFFAOYSA SQTYTHDMMRNHEH 330.2222884468588 55.0552_159.8;111.0433_639.4;111.082_399.6;125.0575_187.8;125.0957_163.8;129.0549_183.8;129.0896_251.7;155.0683_211.8;157.0847_227.8 9 36 712 712_CNP0350766 0.7576379753436051 0.929006689090438 InChI=1S/C10H18O4/c1-6(11)5-8-3-4-9(14-8)7(2)10(12)13/h6-9,11H,3-5H2,1-2H3,(H,12,13) 1056.0;1168.0;708.0;1068.0;696.0;348.0;1168.0;696.0;1156.0;348.0 2 55.0552:[C][C][C][C];81.069:[C][C][C][C][C][C];83.0853:[C][C][C][C][C][C];111.0433:[C]([C])[C]([C]([C])[C]=O)[O];111.082:[C]1[C][C]([C])O[C]1[C][C];125.0575:[C]1[C][C]O[C]1[C]([C])[C]=O;129.0549:[C]1[C][C]O[C]1[C]C(=O)[O];129.0896:[C]1[C][C]([C][C]([C])[O])O[C]1;155.0683:[C]([C])[C][C]O[C][C]([C])C(=O)[O];157.0847:[C]1[C][C]([C])O[C]1[C]([C])C(=O)[O] 202.120509056 CNP0353648 C10H18O4 55.0552:[C4H7]+;81.069:[C6H10-H]+;83.0853:[C6H10]+H+;111.0433:[C6H8O2-H]+;111.082:[C7H10O]+H+;125.0575:[C7H9O2]+;129.0549:[C6H8O3]+H+;129.0896:[C7H13O2]+;155.0683:[C8H12O3-H]+;157.0847:[C8H13O3]+ UHFFFAOYSA IVOODSRSVJPWLY 326.3162560012322 55.0552_159.8;81.069_215.8;83.0853_599.4;111.0433_639.4;111.082_399.6;125.0575_187.8;129.0549_183.8;129.0896_251.7;155.0683_211.8;157.0847_227.8 10 36 712 712_CNP0353648 0.9143996917184612 0.9202832764377264 InChI=1S/C10H18O4/c11-8-4-2-1-3-5-9(12)6-7-10(13)14/h6-7,9,11-12H,1-5,8H2,(H,13,14) 696.0;908.0;708.0;696.0;708.0;348.0;1191.0;708.0;696.0;348.0 2 55.0552:[C]([C][C])[C];81.069:[C]([C][C][C])[C][C];83.0853:[C]([C][C][C])[C][C];111.0433:[C]([C])[C][C]=[C]C(=O)[O];111.082:[C][C][C][C][C]([C]=[C])[O];125.0575:[C]([C])[C][C][C]=[C]C(=O)[O];125.0957:[C]([C][C][C][C]([C]=[C])[O])[C];129.0549:[C]([C])[C]([C]=[C]C(=O)[O])[O];129.0896:[C]([C])[C][C]([C]=[C][C][O])[O];157.0847:[C][C][C][C][C]([C]=[C]C(=O)[O])[O] 202.120509056 CNP0251669 C10H18O4 55.0552:[C4H7]+;81.069:[C6H11-2H]+;83.0853:[C6H11]+;111.0433:[C6H7O2]+;111.082:[C7H11O]+;125.0575:[C7H9O2]+;125.0957:[C8H12O]+H+;129.0549:[C6H9O3]+;129.0896:[C7H11O2+H]+H+;157.0847:[C8H13O3]+ UHFFFAOYSA OAKQXDBQNMCTKD 323.2521323627107 55.0552_159.8;81.069_215.8;83.0853_599.4;111.0433_639.4;111.082_399.6;125.0575_187.8;125.0957_163.8;129.0549_183.8;129.0896_251.7;157.0847_227.8 10 36 712 712_CNP0251669 0.7398653894496374 0.8937382012585137 InChI=1S/C10H18O4/c1-2-3-4-5-6-8(10(13)14)7-9(11)12/h8H,2-7H2,1H3,(H,11,12)(H,13,14) 796.0;908.0;896.0;708.0;808.0;696.0;796.0;896.0;708.0;808.0 2 55.0552:[C]([C])[C][C];109.1007:[C]([C])[C][C][C][C][C][C];111.0433:[C]([C])[C][C]([C])C(=O)[O];125.0131:[C]([C])[C]([C][C]=O)C(=O)[O];125.0575:[C]([C])[C][C][C]([C])C(=O)[O];125.0957:[C]([C])[C][C][C][C][C][C]=O;129.0549:[C]([C])[C]([C][C]=O)C(=O)[O];129.0896:[C]([C])[C][C][C][C]C(=O)[O];155.0683:[C]([C])[C][C][C]([C][C]=O)C(=O)[O];157.0847:[C]([C])[C][C][C]([C][C]=O)C(=O)[O] 202.120509056 CNP0253867 C10H18O4 55.0552:[C4H8-H]+;109.1007:[C8H14-H]+;111.0433:[C6H9O2-2H]+;125.0131:[C6H7O3-2H]+;125.0575:[C7H11O2-2H]+;125.0957:[C8H13O]+;129.0549:[C6H7O3+H]+H+;129.0896:[C7H12O2]+H+;155.0683:[C8H11O3]+;157.0847:[C8H11O3+H]+H+ UHFFFAOYSA ZJVMHPVIAUKERS 313.92809880141016 55.0552_159.8;109.1007_315.7;111.0433_639.4;125.0131_223.8;125.0575_187.8;125.0957_163.8;129.0549_183.8;129.0896_251.7;155.0683_211.8;157.0847_227.8 10 36 712 712_CNP0253867 0.8419127309694482 0.8913708687710482 InChI=1S/C10H18O4/c1-3-7(11)9-5-4-8(14-9)6(2)10(12)13/h6-9,11H,3-5H2,1-2H3,(H,12,13) 1056.0;1168.0;708.0;1068.0;696.0;348.0;1168.0;708.0;708.0;808.0 2 55.0552:[C]([C])[C][C];81.069:[C]([C])[C][C][C][C];83.0853:[C]([C])[C][C][C][C];111.0433:[C][C][C]([C]([C])[C]=O)[O];111.082:[C]([C])[C][C]1[C][C][C]O1;125.0575:[C]1[C][C]([C]([C])[C]=O)O[C]1;129.0549:[C]1[C][C]([C]C(=O)[O])O[C]1;129.0896:[C]([C])[C]([C]1[C][C][C]O1)[O];155.0683:[C]1[C][C]([C]([C])C(=O)[O])O[C]1[C];157.0847:[C]1[C][C]([C]([C])C(=O)[O])O[C]1[C] 202.120509056 CNP0326888 C10H18O4 55.0552:[C4H6]+H+;81.069:[C6H10-H]+;83.0853:[C6H10]+H+;111.0433:[C6H8O2-H]+;111.082:[C7H11O]+;125.0575:[C7H8O2]+H+;129.0549:[C6H8O3]+H+;129.0896:[C7H13O2]+;155.0683:[C8H11O3]+;157.0847:[C8H11O3+H]+H+ UHFFFAOYSA WWQVFBOISMXNEW 313.09656649589346 55.0552_159.8;81.069_215.8;83.0853_599.4;111.0433_639.4;111.082_399.6;125.0575_187.8;129.0549_183.8;129.0896_251.7;155.0683_211.8;157.0847_227.8 10 36 712 712_CNP0326888 0.8661944480487855 0.8890818077950475 InChI=1S/C10H18O4/c1-7(11)2-3-8(12)6-9-4-5-10(13)14-9/h7-9,11-12H,2-6H2,1H3 708.0;708.0;1168.0;348.0;808.0;708.0;1168.0;1156.0;348.0 2 55.0552:[C][C][C][C];111.0433:[C]1[C][C]([C][C])OC1=O;111.082:[C]([C][C][C])[C]([C][C])[O];125.0575:[C]1[C][C]([C][C][C])OC1=O;125.0957:[C]([C][C][C])[C]([C][C][C])[O];129.0549:[C]1[C][C]([C][C][O])OC1=O;129.0896:[C]([C][C]([C])[O])[C]([C][C])[O];155.0683:[C]([C][C][C])[C]([C][C]O[C]=O)[O];157.0847:[C]([C])[C]([C][C]1[C][C]C(=O)O1)[O] 202.120509056 CNP0347417 C10H18O4 55.0552:[C4H7]+;111.0433:[C6H7O2]+;111.082:[C7H12O-H]+;125.0575:[C7H9O2]+;125.0957:[C8H14O-H]+;129.0549:[C6H9O3]+;129.0896:[C7H14O2-H]+;155.0683:[C8H12O3-H]+;157.0847:[C8H13O3]+ UHFFFAOYSA STXXJRAORSDCEP 312.2925272825931 55.0552_159.8;111.0433_639.4;111.082_399.6;125.0575_187.8;125.0957_163.8;129.0549_183.8;129.0896_251.7;155.0683_211.8;157.0847_227.8 9 36 712 712_CNP0347417 0.9456038924304182 0.870720183462364 InChI=1S/C10H18O4/c1-8(11)6-7-9(12)4-2-3-5-10(13)14/h2,4,8-9,11-12H,3,5-7H2,1H3,(H,13,14) 708.0;708.0;708.0;348.0;348.0;708.0;696.0;348.0 2 55.0552:[C][C][C][C];111.0433:[C]([C]=[C][C])[C]C(=O)[O];111.082:[C]([C]=[C][C]([C][C])[O])[C];125.0575:[C]([C]=[C][C][C])[C]C(=O)[O];125.0957:[C][C]=[C][C]([C][C][C][C])[O];129.0549:[C]([C]=[C][C][O])[C]C(=O)[O];129.0896:[C](=[C])[C]([C][C][C]([C])[O])[O];157.0847:[C]([C]=[C][C]([C][C])[O])[C]C(=O)[O] 202.120509056 CNP0071825 C10H18O4 55.0552:[C4H6]+H+;111.0433:[C6H6O2]+H+;111.082:[C7H10O]+H+;125.0575:[C7H9O2]+;125.0957:[C8H13O]+;129.0549:[C6H9O3]+;129.0896:[C7H13O2]+;157.0847:[C8H13O3]+ UHFFFAOYSA GWMRDCNMZJBGOG 305.84295423139287 55.0552_159.8;111.0433_639.4;111.082_399.6;125.0575_187.8;125.0957_163.8;129.0549_183.8;129.0896_251.7;157.0847_227.8 8 36 712 712_CNP0071825 0.7205416513734225 0.8681116952278417 InChI=1S/C10H18O4/c1-6(11)5-8-3-4-9(12)7(2)10(13)14-8/h6-9,11-12H,3-5H2,1-2H3 1056.0;1168.0;708.0;1068.0;696.0;808.0;1156.0;1068.0;1056.0;348.0 2 55.0552:[C][C][C][C];81.069:[C][C][C][C][C][C];83.0853:[C][C][C][C][C][C];111.0433:[C]([C])[C][C]([C])O[C]=O;111.082:[C]([C][C][C][C][C])[C][O];125.0575:[C]1[C][C]OC([C]([C])[C]1)=O;129.0549:[C]1[C][C]OC([C][C]1[O])=O;129.0896:[C]([C][C][C][C]([C])[O])[C][O];155.0683:[C]([C][C]([C][C][C])O[C]=O)[C][O];157.0847:[C]1[C][C]([C])OC([C]([C])[C]1[O])=O 202.120509056 CNP0148281 C10H18O4 55.0552:[C4H7]+;81.069:[C6H10-H]+;83.0853:[C6H10]+H+;111.0433:[C6H8O2-H]+;111.082:[C7H11O]+;125.0575:[C7H9O2]+;129.0549:[C6H8O3]+H+;129.0896:[C7H14O2-H]+;155.0683:[C8H11O3]+;157.0847:[C8H13O3]+ UHFFFAOYSA FZPDDULMNZBINH 304.92671528014705 55.0552_159.8;81.069_215.8;83.0853_599.4;111.0433_639.4;111.082_399.6;125.0575_187.8;129.0549_183.8;129.0896_251.7;155.0683_211.8;157.0847_227.8 10 36 712 712_CNP0148281 0.9249428345861798 0.8212479607216958 InChI=1S/C10H18O4/c1-7(2)8(10(12)14-4)5-6-9(11)13-3/h7-8H,5-6H2,1-4H3 796.0;908.0;796.0;1291.0;808.0;348.0;708.0;708.0;720.0 2 55.0552:[C]([C])([C])[C];83.0853:[C][C][C][C]([C])[C];111.082:[C][C][C]([C]([C])[C])[C]=O;125.0131:[C]([C][C]C(=O)O[C])[C]=O;125.0957:[C][C][C]([C]([C])[C])[C]O[C];129.0549:[C]([C][C]C(=O)O[C])[C]=O;129.0896:[C]([C])([C])[C]([C])C(=O)O[C];155.0683:[C]([C][C]([C][C])C(=O)O[C])[C]=O;157.0847:[C]([C][C]([C]([C])[C])C(=O)[O])[C]=O 202.120509056 CNP0200197 C10H18O4 55.0552:[C4H8-H]+;83.0853:[C6H12-H]+;111.082:[C7H11O]+;125.0131:[C6H7O3-2H]+;125.0957:[C8H15O-2H]+;129.0549:[C6H7O3+H]+H+;129.0896:[C7H13O2]+;155.0683:[C8H11O3]+;157.0847:[C8H12O3]+H+ UHFFFAOYSA KUWCMTGRPBPXDC 288.46569452985125 55.0552_159.8;83.0853_599.4;111.082_399.6;125.0131_223.8;125.0957_163.8;129.0549_183.8;129.0896_251.7;155.0683_211.8;157.0847_227.8 9 36 712 712_CNP0200197 0.8270782920961296 0.8196482681214218 InChI=1S/C10H18O4/c1-5(2)8-7(12)3-6(4-11)9(13)10(8)14/h3,5,7-14H,4H2,1-2H3 796.0;1320.0;1256.0;1244.0;1420.0;1056.0;696.0;960.0;1044.0;696.0;796.0 2 55.0552:[C]([C])([C])[C];81.069:[C]([C])([C])[C][C][C];83.0853:[C]([C])([C])[C][C][C];111.082:[C]([C])([C])[C][C]([C]=[C])[O];125.0131:C(=[C][C][O])([C])[C]([C][O])[O];125.0575:[C]([C])[C][C]([C]=[C][C][O])[O];125.0957:[C]([C])([C])[C][C]([C]=[C][C])[O];129.0549:[C]1=[C][C]([C][C]([C]1[O])[O])[O];129.0896:[C]([C])([C])[C]([C]([C])[O])[C][O];155.0683:[C]([C])[C]1[C]([C]=[C][C]([C]1[O])[O])[O];157.0847:[C]([C])[C]1[C]([C]=[C][C]([C]1[O])[O])[O] 202.120509056 CNP0147258 C10H18O4 55.0552:[C4H8-H]+;81.069:[C6H9]+;83.0853:[C6H9+H]+H+;111.082:[C7H11O]+;125.0131:[C6H7O3-2H]+;125.0575:[C7H11O2-2H]+;125.0957:[C8H12O]+H+;129.0549:[C6H8O3]+H+;129.0896:[C7H13O2]+;155.0683:[C8H11O3]+;157.0847:[C8H11O3+H]+H+ UHFFFAOYSA WJFMGTPPWYRFKM 287.9037979297467 55.0552_159.8;81.069_215.8;83.0853_599.4;111.082_399.6;125.0131_223.8;125.0575_187.8;125.0957_163.8;129.0549_183.8;129.0896_251.7;155.0683_211.8;157.0847_227.8 11 36 712 712_CNP0147258 0.6821038351857213 0.79969076195039 InChI=1S/C10H18O4/c1-7-3-2-4-10(14-7)9(12)8(5-11)6-13-10/h7-9,11-12H,2-6H2,1H3 808.0;1528.0;1156.0;1428.0;808.0;696.0;1156.0;1168.0;696.0;796.0 2 55.0552:[C]([C])[C][C];81.069:[C]([C][C][C])[C][C];83.0853:[C]([C][C][C])[C][C];111.0433:[C]([C])[C]1[C]([C][C]O1)[O];111.082:[C]1[C][C][C]([C])O[C]1[C];125.0575:[C][C][C][C]1[C]([C][C]O1)[O];129.0549:[C]1([C][O])[C]O[C]([C])[C]1[O];129.0896:[C]1[C][C][C](O[C])O[C]1[C];155.0683:[C]1[C][C]C2([C]([C][C]O2)[O])O[C]1;157.0847:[C]1[C][C]C([C][O])(O[C])O[C]1[C] 202.120509056 CNP0284789 C10H18O4 55.0552:[C4H8-H]+;81.069:[C6H10-H]+;83.0853:[C6H10]+H+;111.0433:[C6H8O2-H]+;111.082:[C7H9O+H]+H+;125.0575:[C7H10O2-H]+;129.0549:[C6H10O3-H]+;129.0896:[C7H12O2]+H+;155.0683:[C8H11O3]+;157.0847:[C8H14O3-H]+ UHFFFAOYSA HHDGDTYWRGJPKE 280.8936668194651 55.0552_159.8;81.069_215.8;83.0853_599.4;111.0433_639.4;111.082_399.6;125.0575_187.8;129.0549_183.8;129.0896_251.7;155.0683_211.8;157.0847_227.8 10 36 712 712_CNP0284789 0.7275733117474654 0.7942051036692869 InChI=1S/C10H18O4/c1-2-3-4-5-7(11)10-8(12)6-9(13)14-10/h7-8,10-12H,2-6H2,1H3 796.0;908.0;808.0;708.0;1168.0;808.0;808.0;1068.0;708.0;796.0 2 55.0552:[C]([C])[C][C];81.069:[C]([C])[C][C][C][C];83.0853:[C]([C])[C][C][C][C];111.082:[C]([C])[C][C][C][C][C][O];125.0131:[C]([C])[C]1[C]([C]C(=O)O1)[O];125.0957:[C]([C])[C][C][C][C][C][C][O];129.0549:[C]([C])[C]1[C]([C]C(=O)O1)[O];129.0896:[C]([C])[C][C][C][C]([C][O])[O];155.0683:[C]([C])[C][C][C]1[C]([C]C(=O)O1)[O];157.0847:[C]([C])[C][C][C][C]([C]O[C]=O)[O] 202.120509056 CNP0232136 C10H18O4 55.0552:[C4H8-H]+;81.069:[C6H10-H]+;83.0853:[C6H10]+H+;111.082:[C7H11O]+;125.0131:[C6H7O3-2H]+;125.0957:[C8H14O-H]+;129.0549:[C6H7O3+H]+H+;129.0896:[C7H14O2-H]+;155.0683:[C8H11O3]+;157.0847:[C8H14O3-H]+ UHFFFAOYSA RNEPLBQKCJIWGX 278.9668136622028 55.0552_159.8;81.069_215.8;83.0853_599.4;111.082_399.6;125.0131_223.8;125.0957_163.8;129.0549_183.8;129.0896_251.7;155.0683_211.8;157.0847_227.8 10 36 712 712_CNP0232136 0.8560108228610409 0.786781540914461 InChI=1S/C10H18O4/c1-6-5-8(11)3-4-9(12)7(2)10(13)14-6/h6-9,11-12H,3-5H2,1-2H3 1056.0;1168.0;1056.0;1068.0;796.0;796.0;1156.0;1068.0;1056.0;796.0 2 55.0552:[C]([C])[C][C];81.069:[C][C][C][C][C][C];83.0853:[C][C][C][C][C][C];111.0433:[C]([C])([C][C][C])O[C]=O;111.082:[C]([C][C][C][C][C])[C][O];125.0575:[C]([C])([C][C])OC([C][C])=O;129.0549:[C]([C])([C][C]([C])[O])O[C]=O;129.0896:[C]([C][C]([C])[O])[C]([C][C])[O];155.0683:[C]([C][C][C][C]([C])O[C]=O)[C][O];157.0847:[C]([C])([C])OC([C]([C])[C]([C])[O])=O 202.120509056 CNP0435046 C10H18O4 55.0552:[C4H6]+H+;81.069:[C6H10-H]+;83.0853:[C6H10]+H+;111.0433:[C6H8O2-H]+;111.082:[C7H11O]+;125.0575:[C7H9O2]+;129.0549:[C6H10O3-H]+;129.0896:[C7H14O2-H]+;155.0683:[C8H11O3]+;157.0847:[C8H14O3-H]+ UHFFFAOYSA VPRMPOJFBSMYQJ 276.3592660171835 55.0552_159.8;81.069_215.8;83.0853_599.4;111.0433_639.4;111.082_399.6;125.0575_187.8;129.0549_183.8;129.0896_251.7;155.0683_211.8;157.0847_227.8 10 36 712 712_CNP0435046 0.9211579113719897 0.757092885734163 InChI=1S/C10H18O4/c1-7-5-6-9(12)8(11)3-2-4-10(13)14-7/h7-9,11-12H,2-6H2,1H3 808.0;1056.0;1168.0;796.0;696.0;1056.0;1156.0;1156.0;796.0 2 55.0552:[C][C][C][C];111.0433:[C]([C][C]([C])O[C]=O)[C];111.082:[C]([C][C])[C][C]([C][C])[O];125.0575:[C]([C][C]([C])OC([C])=O)[C];125.0957:[C]([C])[C][C]([C][C][C][C])[O];129.0549:[C]([C][C]([C])O[C]=O)[C][O];129.0896:[C]([C])C(=O)O[C]([C])[C][C];155.0683:[C]([C][C]([C])O[C]=O)[C]([C][C])[O];157.0847:[C]([C])C(=O)O[C]([C])[C][C][C][O] 202.120509056 CNP0341522 C10H18O4 55.0552:[C4H8-H]+;111.0433:[C6H7O2]+;111.082:[C7H12O-H]+;125.0575:[C7H9O2]+;125.0957:[C8H14O-H]+;129.0549:[C6H10O3-H]+;129.0896:[C7H12O2]+H+;155.0683:[C8H12O3-H]+;157.0847:[C8H14O3-H]+ UHFFFAOYSA WXDGXGHKXMKNCM 265.93104099155795 55.0552_159.8;111.0433_639.4;111.082_399.6;125.0575_187.8;125.0957_163.8;129.0549_183.8;129.0896_251.7;155.0683_211.8;157.0847_227.8 9 36 712 712_CNP0341522 0.8787981933548598 0.7430274995774427 InChI=1S/C10H18O4/c1-5-6-3-8(11)10(2,13)7(6)4-14-9(5)12/h5-9,11-13H,3-4H2,1-2H3 1044.0;1068.0;1056.0;1056.0;696.0;1244.0;1056.0;1156.0;796.0 2 55.0552:[C]([C])[C][C];111.0433:[C]1([C])[C][C]([O])O[C][C]1;111.082:[C]1([C])[C]([C])[C][C]O[C]1;125.0575:[C]1[C][C]C([C])([C]1[C][O])[O];125.0957:[C]([C])[C]1[C][C]C([C])([C]1)[O];129.0549:[C]1[C][C]([C]([C]1[C][O])[O])[O];129.0896:[C]1([C])[C]([C])[C][C]O[C]1[O];155.0683:[C]1[C][C]C([C])([C]1[C]O[C][O])[O];157.0847:[C]1([C])[C][C]([C]O[C]1[O])[C]([C])[O] 202.120509056 CNP0210946 C10H18O4 55.0552:[C4H7]+;111.0433:[C6H9O2-2H]+;111.082:[C7H10O]+H+;125.0575:[C7H9O2]+;125.0957:[C8H12O]+H+;129.0549:[C6H9O3]+;129.0896:[C7H12O2]+H+;155.0683:[C8H12O3-H]+;157.0847:[C8H14O3-H]+ UHFFFAOYSA HQVHKNQKXHNPKP 260.9905338845895 55.0552_159.8;111.0433_639.4;111.082_399.6;125.0575_187.8;125.0957_163.8;129.0549_183.8;129.0896_251.7;155.0683_211.8;157.0847_227.8 9 36 712 712_CNP0210946 0.7111319447930697 0.7410864103613809 InChI=1S/C10H18O4/c1-6(4-11)7-3-9(13)10(2,14)8(7)5-12/h7-9,11-14H,1,3-5H2,2H3 1144.0;908.0;796.0;696.0;896.0;1056.0;796.0;696.0 2 55.0552:[C](=[C])[C][C];111.0433:[C]1[C][C](C([C])([C]1)[O])[O];111.082:C(=[C])([C])[C]([C])[C][C][O];125.0575:[C]1[C][C](C([C])([C]1[C])[O])[O];129.0549:[C]1[C][C]([C]([C]1[C][O])[O])[O];129.0896:C(=[C])([C][O])[C]([C])[C][C][O];155.0683:[C](=[C])[C]1[C][C]([C]([C]1[C][O])[O])[O];157.0847:[C](=[C])[C]1[C][C]([C]([C]1[C][O])[O])[O] 202.120509056 CNP0226683 C10H18O4 55.0552:[C4H5+H]+H+;111.0433:[C6H9O2-2H]+;111.082:[C7H10O]+H+;125.0575:[C7H11O2-2H]+;129.0549:[C6H10O3-H]+;129.0896:[C7H12O2]+H+;155.0683:[C8H12O3-H]+;157.0847:[C8H12O3]+H+ UHFFFAOYSA ZHKYTTFZXBSTEE 260.30872074697925 55.0552_159.8;111.0433_639.4;111.082_399.6;125.0575_187.8;129.0549_183.8;129.0896_251.7;155.0683_211.8;157.0847_227.8 8 36 712 712_CNP0226683 0.6522589007686499 0.7377008955574189 InChI=1S/C10H18O4/c1-3-13-9(11)7-5-6-8-10(12)14-4-2/h3-8H2,1-2H3 796.0;720.0;348.0;820.0;1291.0;1303.0;360.0 2 55.0552:[C]([C][C])[C];111.0433:[C]([C][C][C]=O)[C][C]=O;111.082:[C]([C])O[C][C][C][C][C];129.0549:[C]([C][C]C(=O)[O])[C][C]=O;129.0896:[C]([C])OC([C][C][C][C])=O;155.0683:[C]([C])OC([C][C][C][C][C][O])=O;157.0847:[C]([C])OC([C][C][C][C][C]=O)=O 202.120509056 CNP0031190 C10H18O4 55.0552:[C4H8-H]+;111.0433:[C6H8O2-H]+;111.082:[C7H13O-2H]+;129.0549:[C6H8O3]+H+;129.0896:[C7H13O2]+;155.0683:[C8H13O3-2H]+;157.0847:[C8H13O3]+ UHFFFAOYSA VIZORQUEIQEFRT 259.1195489913407 55.0552_159.8;111.0433_639.4;111.082_399.6;129.0549_183.8;129.0896_251.7;155.0683_211.8;157.0847_227.8 7 36 712 712_CNP0031190 0.8258200026749662 0.7063827902245393 InChI=1S/C10H18O4/c1-2-3-4-12-9-5-8-10(14-9)7(11)6-13-8/h7-11H,2-6H2,1H3 1256.0;1528.0;360.0;1044.0;820.0;708.0;808.0 2 111.0433:[C]1[C]O[C]2[C][C]O[C]12;125.0575:[C]([C])[C]O[C]1[C][C][C]O1;125.0957:[C]([C])[C][C]O[C][C][C][C];129.0549:[C]1([C]O[C]2[C][C]O[C]12)[O];129.0896:[C]([C])[C][C]O[C]([C])O[C];155.0683:[C]([C])O[C]1[C][C]2[C]([C][C]O2)O1;157.0847:[C]([C])[C][C]O[C]1[C][C]([C]O1)[O] 202.120509056 CNP0199486 C10H18O4 111.0433:[C6H8O2-H]+;125.0575:[C7H11O2-2H]+;125.0957:[C8H14O-H]+;129.0549:[C6H9O3]+;129.0896:[C7H13O2]+;155.0683:[C8H11O3]+;157.0847:[C8H14O3-H]+ UHFFFAOYSA XQPKKOVRRXCFKK 248.11897494027204 111.0433_639.4;125.0575_187.8;125.0957_163.8;129.0549_183.8;129.0896_251.7;155.0683_211.8;157.0847_227.8 7 36 712 712_CNP0199486 0.661936406556167 0.7026682302011973 InChI=1S/C10H18O4/c1-7(11)5-8(12)6-9-3-2-4-10(13)14-9/h7-9,11-12H,2-6H2,1H3 1056.0;708.0;1168.0;1044.0;808.0;1168.0;1156.0;348.0 2 55.0552:[C]([C][C])[C];111.082:[C]([C])[C][C]([C][C][C])[O];125.0575:[C]1[C][C]C(=O)O[C]1[C][C];125.0957:[C]([C])[C][C][C]([C][C][C])[O];129.0549:[C]([C][C]([C])OC([C])=O)[O];129.0896:[C]([C])([C][C]([C][C][C])[O])[O];155.0683:[C]([C])[C][C]([C][C]([C])O[C]=O)[O];157.0847:[C]1[C][C]C(=O)O[C]1[C][C]([C])[O] 202.120509056 CNP0071827 C10H18O4 55.0552:[C4H7]+;111.082:[C7H12O-H]+;125.0575:[C7H9O2]+;125.0957:[C8H14O-H]+;129.0549:[C6H9O3]+;129.0896:[C7H14O2-H]+;155.0683:[C8H12O3-H]+;157.0847:[C8H13O3]+ UHFFFAOYSA MRFXFWDDKXBNOQ 246.81422511043436 55.0552_159.8;111.082_399.6;125.0575_187.8;125.0957_163.8;129.0549_183.8;129.0896_251.7;155.0683_211.8;157.0847_227.8 8 36 712 712_CNP0071827 0.8402460261070299 0.6601842093809527 InChI=1S/C10H18O4/c1-8(7-10(12)14-3)5-4-6-9(11)13-2/h8H,4-7H2,1-3H3 796.0;796.0;1291.0;348.0;708.0;708.0;720.0 2 55.0552:[C]([C])([C])[C];83.0853:[C]([C][C])[C]([C])[C];111.082:[C]([C][C])[C]([C])[C][C]=O;125.0957:[C]([C][C])[C]([C])[C][C]O[C];129.0896:[C]([C])[C]([C])[C]C(=O)O[C];155.0683:[C]([C][C][C]=O)[C][C]C(=O)O[C];157.0847:[C]([C][C][C]=O)[C]([C])[C]C(=O)[O] 202.120509056 CNP0190063 C10H18O4 55.0552:[C4H8-H]+;83.0853:[C6H12-H]+;111.082:[C7H11O]+;125.0957:[C8H15O-2H]+;129.0896:[C7H13O2]+;155.0683:[C8H11O3]+;157.0847:[C8H12O3]+H+ UHFFFAOYSA HJRDWNWLAOQATD 231.89159131593104 55.0552_159.8;83.0853_599.4;111.082_399.6;125.0957_163.8;129.0896_251.7;155.0683_211.8;157.0847_227.8 7 36 712 712_CNP0190063 0.884076691571309 0.6591579032089085 InChI=1S/C10H18O4/c1-13-9(11)7-5-3-4-6-8-10(12)14-2/h3-8H2,1-2H3 796.0;796.0;1291.0;348.0;708.0;720.0;720.0 2 55.0552:[C]([C])[C][C];83.0853:[C]([C][C][C])[C][C];111.082:[C]([C][C][C])[C][C][C]=O;125.0957:[C]([C][C][C])[C][C][C]O[C];129.0896:[C]([C][C])[C][C]C(=O)O[C];155.0683:[C]([C][C][C]C(=O)[O])[C][C][C]=O;157.0847:[C]([C][C][C][C]=O)[C][C]C(=O)[O] 202.120509056 CNP0371182 C10H18O4 55.0552:[C4H8-H]+;83.0853:[C6H12-H]+;111.082:[C7H11O]+;125.0957:[C8H15O-2H]+;129.0896:[C7H13O2]+;155.0683:[C8H11O3]+;157.0847:[C8H12O3]+H+ UHFFFAOYSA LNLCRJXCNQABMV 231.53109833831823 55.0552_159.8;83.0853_599.4;111.082_399.6;125.0957_163.8;129.0896_251.7;155.0683_211.8;157.0847_227.8 7 36 712 712_CNP0371182 0.9005164156072321 0.6579692076704756 InChI=1S/C10H18O4/c1-6(11)5-8(12)3-4-9-7(2)10(13)14-9/h6-9,11-12H,3-5H2,1-2H3 1056.0;708.0;696.0;808.0;1168.0;1156.0;348.0 2 55.0552:[C]([C])[C][C];111.082:[C]([C][C]([C][C][C])[O])[C];125.0575:[C]([C][C])[C]1[C]([C])C(=O)O1;129.0549:[C]([C][C][O])[C]1[C]C(=O)O1;129.0896:[C]([C][C]([C][C]([C])[O])[O])[C];155.0683:[C]([C][C]([C][C][C])[O])[C]O[C]=O;157.0847:[C]([C][C]([C])[O])[C]1[C]([C])C(=O)O1 202.120509056 CNP0121525 C10H18O4 55.0552:[C4H7]+;111.082:[C7H12O-H]+;125.0575:[C7H8O2]+H+;129.0549:[C6H8O3]+H+;129.0896:[C7H14O2-H]+;155.0683:[C8H12O3-H]+;157.0847:[C8H13O3]+ UHFFFAOYSA JJZVXCYJOAIQSX 231.11356563141536 55.0552_159.8;111.082_399.6;125.0575_187.8;129.0549_183.8;129.0896_251.7;155.0683_211.8;157.0847_227.8 7 36 712 712_CNP0121525 0.8600062294065381 0.6271769792130191 InChI=1S/C10H18O4/c1-7-2-4-8(5-3-7)10(14,6-11)9(12)13/h7-8,11,14H,2-6H2,1H3,(H,12,13) 796.0;796.0;696.0;696.0;1044.0;1044.0;696.0;796.0 2 55.0552:[C]([C])([C])[C];81.069:[C]1[C][C][C][C][C]1;83.0853:[C]1[C][C][C][C][C]1;125.0957:[C]1[C][C]([C])[C][C][C]1[C][O];129.0549:[C]([C])[C]([C])[C](C(=O)[O])[O];129.0896:[C]([C])[C]([C][C])[C]([C][O])[O];155.0683:[C]1[C][C][C][C][C]1[C](C(=O)[O])[O];157.0847:[C]1[C][C][C][C][C]1[C](C(=O)[O])[O] 202.120509056 CNP0118615 C10H18O4 55.0552:[C4H8-H]+;81.069:[C6H10-H]+;83.0853:[C6H10]+H+;125.0957:[C8H12O]+H+;129.0549:[C6H8O3]+H+;129.0896:[C7H12O2]+H+;155.0683:[C8H11O3]+;157.0847:[C8H11O3+H]+H+ UHFFFAOYSA GNVDNGIFOJAXNN 220.29770733656335 55.0552_159.8;81.069_215.8;83.0853_599.4;125.0957_163.8;129.0549_183.8;129.0896_251.7;155.0683_211.8;157.0847_227.8 8 36 712 712_CNP0118615 0.7262935755595588 0.6088067441373545 InChI=1S/C10H18O4/c1-12-8-4-7(6-11)5-9(13-2)10(8)14-3/h6-10H,4-5H2,1-3H3 1439.0;1156.0;1056.0;1044.0;1156.0;720.0;720.0 2 55.0552:[C]([C])([C])[C];111.0433:[C]([C][C][C]O[C])[C]=O;125.0575:[C]([C])([C][C][C]O[C])[C]=O;129.0549:[C]([C][C]([C]O[C])[O])[C]=O;129.0896:[C]([C])[C][C]([C]O[C])O[C];155.0683:[C]1([C][C]([C]([C][C]1)O[C])[O])[C]=O;157.0847:[C]1([C][C][C]([C]([C]1)[O])O[C])[C]=O 202.120509056 CNP0054426 C10H18O4 55.0552:[C4H6]+H+;111.0433:[C6H8O2-H]+;125.0575:[C7H10O2-H]+;129.0549:[C6H9O3]+;129.0896:[C7H13O2]+;155.0683:[C8H11O3]+;157.0847:[C8H12O3]+H+ UHFFFAOYSA JUCQUBJWAUMSHO 213.84510973726896 55.0552_159.8;111.0433_639.4;125.0575_187.8;129.0549_183.8;129.0896_251.7;155.0683_211.8;157.0847_227.8 7 36 712 712_CNP0054426 0.6779570192139117 0.5333076713320469 InChI=1S/C10H18O4/c1-8(7-10(13)14)5-3-2-4-6-9(11)12/h8H,2-7H2,1H3,(H,11,12)(H,13,14) 696.0;896.0;696.0;708.0;348.0;796.0;708.0 2 55.0552:[C]([C])([C])[C];81.069:[C]([C])[C][C]([C])[C];83.0853:[C]([C])[C][C]([C])[C];109.1007:[C]([C][C][C])[C][C]([C])[C];111.082:[C]([C])[C][C]([C])[C][C]=O;125.0957:[C]([C][C])[C][C]([C])[C][C]=O;129.0896:[C]([C])[C][C]([C])[C]C(=O)[O] 202.120509056 CNP0139369 C10H18O4 55.0552:[C4H7]+;81.069:[C6H11-2H]+;83.0853:[C6H11]+;109.1007:[C8H14-H]+;111.082:[C7H11O]+;125.0957:[C8H13O]+;129.0896:[C7H13O2]+ UHFFFAOYSA PLOUQIGEQKCKHG 187.32584452776516 55.0552_159.8;81.069_215.8;83.0853_599.4;109.1007_315.7;111.082_399.6;125.0957_163.8;129.0896_251.7 7 36 712 712_CNP0139369 0.7407556462360237 0.5148623117656207 InChI=1S/C10H18O4/c1-7-5-6-8(2,10(4,12)13-7)14-9(7,3)11/h11-12H,5-6H2,1-4H3 1056.0;1256.0;1068.0;1504.0;1156.0;1156.0;808.0 2 55.0552:[C]([C])[C][C];125.0575:[C]1[C][C]OC([C])([C]1[C])[O];125.0957:[C]1[C][C]([C])O[C]([C])[C]1[C];129.0549:[C]([C])OC([C])([C]([C])[O])[O];129.0896:[C]1[C][C]OC([C])([C]1[C])[O];155.0683:[C]1([C])[C]([C])O[C]([C])C([C])([O])O1;157.0847:[C]1[C][C]([C])OC([C])(C1([C])[O])[O] 202.120509056 CNP0365924 C10H18O4 55.0552:[C4H7]+;125.0575:[C7H11O2-2H]+;125.0957:[C8H12O]+H+;129.0549:[C6H10O3-H]+;129.0896:[C7H11O2+H]+H+;155.0683:[C8H12O3-H]+;157.0847:[C8H14O3-H]+ UHFFFAOYSA XXGORDDKAZGANR 180.8468592362752 55.0552_159.8;125.0575_187.8;125.0957_163.8;129.0549_183.8;129.0896_251.7;155.0683_211.8;157.0847_227.8 7 36 712 712_CNP0365924 0.5940366022355805 0.4790102273030263 InChI=1S/C10H18O4/c1-3-5-7-13-9(11)10(12)14-8-6-4-2/h3-8H2,1-2H3 360.0;720.0;1303.0;1291.0;1091.0 2 88.9921:C(C(=O)[O])(=O)[O];111.0433:[C]([C])[C][C]OC([C])=O;129.0549:[C]([C])[C][C]OC([C]=O)=O;155.0683:[C]([C])[C][C]OC([C]O[C][C])=O;157.0847:[C]([C])[C][C]OC([C]O[C][C])=O 202.120509056 CNP0267112 C10H18O4 88.9921:[C2O4]+H+;111.0433:[C6H9O2-2H]+;129.0549:[C6H9O3]+;155.0683:[C8H13O3-2H]+;157.0847:[C8H13O3]+ UHFFFAOYSA JKRZOJADNVOXPM 168.2537120511586 88.9921_219.8;111.0433_639.4;129.0549_183.8;155.0683_211.8;157.0847_227.8 5 36 712 712_CNP0267112 0.5766509227253566 0.4514984052108586 InChI=1S/C10H18O4/c1-14-10(13)8-6-4-2-3-5-7-9(11)12/h2-8H2,1H3,(H,11,12) 696.0;896.0;696.0;708.0;348.0;708.0 2 55.0552:[C]([C])[C][C];81.069:[C]([C][C][C])[C][C];83.0853:[C]([C][C][C])[C][C];111.082:[C]([C][C][C][C][C]=O)[C];125.0957:[C]([C][C][C][C][C]=O)[C][C];129.0896:[C][C][C][C][C]C(=O)O[C] 202.120509056 CNP0202412 C10H18O4 55.0552:[C4H7]+;81.069:[C6H11-2H]+;83.0853:[C6H11]+;111.082:[C7H11O]+;125.0957:[C8H12O]+H+;129.0896:[C7H13O2]+ UHFFFAOYSA VVWPSAPZUZXYCM 158.5901058723077 55.0552_159.8;81.069_215.8;83.0853_599.4;111.082_399.6;125.0957_163.8;129.0896_251.7 6 36 712 712_CNP0202412 0.82192292386143 0.4498669133484433 InChI=1S/C13H15NO/c15-13(8-10-14-11-9-13)7-6-12-4-2-1-3-5-12/h1-5,14-15H,8-11H2/p+1 1834.0;2120.0;937.0;1058.0;1013.0;1113.0 2 88.9921:[c]([c])[c]C#C[C][O];91.0547:[c]1[c][c][c]c([c]1)[C];111.082:C(#[C])C([C][C])([C][C])[O];121.0653:C(#C[c])C([C][C])([C][C])[O];155.0683:[c]1[c][c][c]c([c]1)C#C[C][C][C][N+];157.0847:[c]1[c][c][c]c([c]1)C#C[C][C][C][N+] 202.12264055209 CNP0402623 C13H16NO+ 88.9921:[C6H3O-2H]+;91.0547:[C7H5+H]+H+;111.082:[C7H9O+H]+H+;121.0653:[C8H9O]+;155.0683:[C11H9N]+;157.0847:[C11H9N+H]+H+ UHFFFAOYSA NGARBXBWCQGVPP 158.0170396904473 88.9921_219.8;91.0547_335.7;111.082_399.6;121.0653_239.8;155.0683_211.8;157.0847_227.8 6 36 712 712_CNP0402623 0.4980822619512324 0.3350465044297303 InChI=1S/C10H18O4/c1-7(6-9(12)13)4-5-8(11)10(2,3)14/h6,8,11,14H,4-5H2,1-3H3,(H,12,13) 796.0;708.0;1072.0;696.0;960.0 2 55.0552:C([C])([C])=[C];125.0575:[C]([C]C([C])=[C]C(=O)[O])[C];125.0957:[C]([C][C][C])[C]C([C])([C])[O];129.0549:[C]([C][C]=[C]C(=O)[O])[C][O];129.0896:[C]([C][C])[C](C([C])([C])[O])[O] 202.120509056 CNP0259603 C10H18O4 55.0552:[C4H5+H]+H+;125.0575:[C7H8O2]+H+;125.0957:[C8H14O-H]+;129.0549:[C6H8O3]+H+;129.0896:[C7H13O2]+ UHFFFAOYSA MUEMUGYSVXBBRL 117.68604273329034 55.0552_159.8;125.0575_187.8;125.0957_163.8;129.0549_183.8;129.0896_251.7 5 36 712 712_CNP0259603 0.5252808524907122 0.319143470883968 InChI=1S/C11H14N4/c1-8(2)3-5-15-6-4-9(12)10-11(15)14-7-13-10/h3-4,6-7,12H,5H2,1-2H3,(H,13,14) 348.0;710.0;1630.0;1530.0;2039.0 2 55.0552:C([C])([C])=[C];111.082:[C]([C]=C([C])[C])n[c][n];121.0653:[c][c]c(c1[c]n[c]n1)=[N];125.0957:[C]([C]=C([C])[C])n[c]n[c];157.0847:[C]([C]=C([C])[C])n1[c][c][c]c([c]1)[n] 202.121846448 CNP0211164 C11H14N4 55.0552:[C4H7]+;111.082:[C6H10N2]+H+;121.0653:[C6H5N3+H]+H+;125.0957:[C7H11N2+H]+H+;157.0847:[C10H11N2-2H]+ UHFFFAOYSA GWPJDZKTVIOHOZ 112.1000567262402 55.0552_159.8;111.082_399.6;121.0653_239.8;125.0957_163.8;157.0847_227.8 5 36 712 712_CNP0211164 0.4455392028980278 0.2977302178802187 InChI=1S/C10H18O4/c1-6(2)5-8(11)14-9(7(3)4)10(12)13/h6-7,9H,5H2,1-4H3,(H,12,13) 808.0;908.0;808.0;896.0 2 55.0552:[C]([C])([C])[C];111.0433:[C]([C])([C])[C]OC([C])=O;125.0131:[C]([C])([C])[C]([C]=O)O[C]=O;129.0549:[C]([C])([C])[C]([C]=O)O[C]=O 202.120509056 CNP0384862 C10H18O4 55.0552:[C4H8-H]+;111.0433:[C6H9O2-2H]+;125.0131:[C6H7O3-2H]+;129.0549:[C6H7O3+H]+H+ UHFFFAOYSA SOJFCTIYHPWXGZ 104.57859037831555 55.0552_159.8;111.0433_639.4;125.0131_223.8;129.0549_183.8 4 36 712 712_CNP0384862 0.5305296032612286 0.2254882853067523 InChI=1S/C10H18O4/c1-4-6-9(11)13-8(3)14-10(12)7-5-2/h8H,4-7H2,1-3H3 1103.0;1291.0;1091.0 2 55.0552:[C]([C])[C][C];155.0683:[C]([C])[C]C(=O)O[C]([C])O[C][C];157.0847:[C]([C])[C]C(=O)O[C]([C])O[C][C] 202.120509056 CNP0425806 C10H18O4 55.0552:[C4H7]+;155.0683:[C8H13O3-2H]+;157.0847:[C8H13O3]+ UHFFFAOYSA QWCZLICLKFKDBO 79.20340498891079 55.0552_159.8;155.0683_211.8;157.0847_227.8 3 36 712 712_CNP0425806 0.4617832652356923 1.0 InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h11-12H,2-10,13-15H2,1H3,(H,17,18) 696.0;696.0;348.0;696.0;696.0;348.0;896.0;696.0;696.0;1172.0;348.0;348.0;896.0;708.0;696.0;808.0;696.0;908.0;896.0;696.0;808.0;696.0;448.0;896.0;696.0;808.0;896.0;696.0;808.0;896.0;808.0;896.0;808.0;908.0;896.0;808.0;1103.0 2 41.0375:[C]([C])=[C];55.0542:[C]([C])[C]=[C];57.0698:[C]([C])[C][C];67.0545:[C](=[C])[C][C][C];69.0693:[C]([C])[C][C]=[C];71.0851:[C]([C])[C][C][C];79.0537:[C]([C])=[C][C][C][C];81.0695:[C]([C])=[C][C][C][C];83.0853:[C]([C])[C][C][C]=[C];85.0649:[C]([C])[C][C][C]=O;85.1:[C]([C])[C][C][C][C];87.0452:[C]([C])[C]C(=O)[O];93.0708:[C]([C])[C]=[C][C][C][C];95.0488:[C](=[C])[C][C][C][C]=O;95.0853:[C]([C])[C]=[C][C][C][C];97.0649:[C](=[C])[C][C][C][C]=O;97.1013:[C]([C])[C][C][C][C]=[C];107.0485:[C]([C])=[C][C][C][C][C]=O;107.0859:[C]([C])[C][C]=[C][C][C][C];109.1006:[C]([C])[C][C]=[C][C][C][C];111.0791:[C]([C])=[C][C][C][C][C]=O;111.117:[C]([C])[C][C][C][C][C]=[C];115.0759:[C](=[C])[C][C][C]C(=O)[O];121.1016:[C]([C])[C][C][C]=[C][C][C][C];123.1161:[C]([C])[C][C][C]=[C][C][C][C];125.0956:[C]([C])[C]=[C][C][C][C][C]=O;135.1168:[C]([C])[C][C][C][C]=[C][C][C][C];137.1333:[C]([C])[C][C][C][C]=[C][C][C][C];139.1125:[C]([C])[C][C]=[C][C][C][C][C]=O;149.1317:[C]([C])[C][C][C][C][C]=[C][C][C][C];153.1247:[C]([C])[C][C][C]=[C][C][C][C][C]=O;163.1467:[C]([C])[C][C][C][C][C][C]=[C][C][C][C];167.1432:[C]([C])[C][C][C][C]=[C][C][C][C][C]=O;168.1466:[C]([C])[C][C][C][C]=[C][C][C][C][C]=O;177.1628:[C]([C])[C][C][C][C][C][C][C]=[C][C][C][C];195.1756:[C]([C])[C][C][C][C][C][C]=[C][C][C][C][C]=O;219.2099:[C]([C])[C][C][C][C][C][C][C][C][C]=[C][C][C][C][C] 254.2245802 CNP0204286 C16H30O2 41.0375:[C3H4]+H+;55.0542:[C4H6]+H+;57.0698:[C4H9]+;67.0545:[C5H7]+;69.0693:[C5H8]+H+;71.0851:[C5H11]+;79.0537:[C6H9-2H]+;81.0695:[C6H9]+;83.0853:[C6H10]+H+;85.0649:[C5H6O+2H]+H+;85.1:[C6H13]+;87.0452:[C4H7O2]+;93.0708:[C7H11-2H]+;95.0488:[C6H7O]+;95.0853:[C7H11]+;97.0649:[C6H7O+H]+H+;97.1013:[C7H12]+H+;107.0485:[C7H9O-2H]+;107.0859:[C8H13-2H]+;109.1006:[C8H13]+;111.0791:[C7H9O+H]+H+;111.117:[C8H14]+H+;115.0759:[C6H9O2+H]+H+;121.1016:[C9H15-2H]+;123.1161:[C9H15]+;125.0956:[C8H11O+H]+H+;135.1168:[C10H17-2H]+;137.1333:[C10H17]+;139.1125:[C9H13O+H]+H+;149.1317:[C11H19-2H]+;153.1247:[C10H15O+H]+H+;163.1467:[C12H21-2H]+;167.1432:[C11H17O+H]+H+;168.1466:[C11H17O+2H]+H+;177.1628:[C13H23-2H]+;195.1756:[C13H21O+H]+H+;219.2099:[C16H27]+ UHFFFAOYSA KVXIRQZWCOAYRD 673.6809068477382 41.0375_109.5;55.0542_98.0;57.0698_249.8;67.0545_107.6;69.0693_288.2;71.0851_107.6;79.0537_119.1;81.0695_365.0;83.0853_730.0;85.0649_109.5;85.1_98.0;87.0452_151.8;93.0708_422.7;95.0488_86.5;95.0853_461.1;97.0649_345.8;97.1013_730.0;107.0485_163.3;107.0859_230.5;109.1006_269.0;111.0791_123.0;111.117_441.9;115.0759_90.3;121.1016_441.9;123.1161_140.2;125.0956_138.3;135.1168_557.1;137.1333_94.1;139.1125_230.5;149.1317_422.7;153.1247_115.3;163.1467_288.2;167.1432_113.3;168.1466_76.8;177.1628_153.7;195.1756_94.1;219.2099_537.9 37 45 1352 1352_CNP0204286 0.9168418420839628 0.9979613966048596 InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h13-14H,2-12,15H2,1H3,(H,17,18) 696.0;696.0;348.0;696.0;696.0;348.0;896.0;696.0;696.0;1191.0;348.0;448.0;896.0;708.0;696.0;808.0;696.0;908.0;896.0;696.0;808.0;696.0;448.0;896.0;696.0;808.0;896.0;696.0;808.0;896.0;808.0;896.0;808.0;908.0;896.0;808.0;1103.0 2 41.0375:[C]([C])=[C];55.0542:[C]([C])[C]=[C];57.0698:[C]([C])[C][C];67.0545:[C]([C])[C]=[C][C];69.0693:[C]([C])[C][C]=[C];71.0851:[C]([C])[C][C][C];79.0537:[C]([C])[C][C]=[C][C];81.0695:[C]([C])[C][C]=[C][C];83.0853:[C]([C])[C][C][C]=[C];85.0649:[C]([C])=[C][C][C][O];85.1:[C]([C])[C][C][C][C];87.0452:[C](=[C])[C]C(=O)[O];93.0708:[C]([C])[C][C][C]=[C][C];95.0488:[C]([C])[C]=[C][C][C]=O;95.0853:[C]([C])[C][C][C]=[C][C];97.0649:[C]([C])[C]=[C][C][C]=O;97.1013:[C]([C])[C][C][C][C]=[C];107.0485:[C]([C])[C][C]=[C][C][C]=O;107.0859:[C]([C])[C][C][C][C]=[C][C];109.1006:[C]([C])[C][C][C][C]=[C][C];111.0791:[C]([C])[C][C]=[C][C][C]=O;111.117:[C]([C])[C][C][C][C][C]=[C];115.0759:[C]([C])[C]=[C][C]C(=O)[O];121.1016:[C]([C])[C][C][C][C][C]=[C][C];123.1161:[C]([C])[C][C][C][C][C]=[C][C];125.0956:[C]([C])[C][C][C]=[C][C][C]=O;135.1168:[C]([C])[C][C][C][C][C][C]=[C][C];137.1333:[C]([C])[C][C][C][C][C][C]=[C][C];139.1125:[C]([C])[C][C][C][C]=[C][C][C]=O;149.1317:[C]([C])[C][C][C][C][C][C][C]=[C][C];153.1247:[C]([C])[C][C][C][C][C]=[C][C][C]=O;163.1467:[C]([C])[C][C][C][C][C][C][C][C]=[C][C];167.1432:[C]([C])[C][C][C][C][C][C]=[C][C][C]=O;168.1466:[C]([C])[C][C][C][C][C][C]=[C][C][C]=O;177.1628:[C]([C])[C][C][C][C][C][C][C][C][C]=[C][C];195.1756:[C]([C])[C][C][C][C][C][C][C][C]=[C][C][C]=O;219.2099:[C]([C])[C][C][C][C][C][C][C][C][C][C][C]=[C][C][C] 254.2245802 CNP0135366 C16H30O2 41.0375:[C3H4]+H+;55.0542:[C4H6]+H+;57.0698:[C4H9]+;67.0545:[C5H7]+;69.0693:[C5H8]+H+;71.0851:[C5H11]+;79.0537:[C6H9-2H]+;81.0695:[C6H9]+;83.0853:[C6H10]+H+;85.0649:[C5H7O+H]+H+;85.1:[C6H13]+;87.0452:[C4H5O2+H]+H+;93.0708:[C7H11-2H]+;95.0488:[C6H7O]+;95.0853:[C7H11]+;97.0649:[C6H7O+H]+H+;97.1013:[C7H12]+H+;107.0485:[C7H9O-2H]+;107.0859:[C8H13-2H]+;109.1006:[C8H13]+;111.0791:[C7H9O+H]+H+;111.117:[C8H14]+H+;115.0759:[C6H9O2+H]+H+;121.1016:[C9H15-2H]+;123.1161:[C9H15]+;125.0956:[C8H11O+H]+H+;135.1168:[C10H17-2H]+;137.1333:[C10H17]+;139.1125:[C9H13O+H]+H+;149.1317:[C11H19-2H]+;153.1247:[C10H15O+H]+H+;163.1467:[C12H21-2H]+;167.1432:[C11H17O+H]+H+;168.1466:[C11H17O+2H]+H+;177.1628:[C13H23-2H]+;195.1756:[C13H21O+H]+H+;219.2099:[C16H27]+ UHFFFAOYSA PCBKWKNYISJGPJ 672.3075386637972 41.0375_109.5;55.0542_98.0;57.0698_249.8;67.0545_107.6;69.0693_288.2;71.0851_107.6;79.0537_119.1;81.0695_365.0;83.0853_730.0;85.0649_109.5;85.1_98.0;87.0452_151.8;93.0708_422.7;95.0488_86.5;95.0853_461.1;97.0649_345.8;97.1013_730.0;107.0485_163.3;107.0859_230.5;109.1006_269.0;111.0791_123.0;111.117_441.9;115.0759_90.3;121.1016_441.9;123.1161_140.2;125.0956_138.3;135.1168_557.1;137.1333_94.1;139.1125_230.5;149.1317_422.7;153.1247_115.3;163.1467_288.2;167.1432_113.3;168.1466_76.8;177.1628_153.7;195.1756_94.1;219.2099_537.9 37 45 1352 1352_CNP0135366 0.874938808289974 0.9946217607196028 InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h10-11H,2-9,12-15H2,1H3,(H,17,18) 696.0;696.0;348.0;796.0;696.0;348.0;896.0;696.0;696.0;808.0;348.0;348.0;896.0;1072.0;696.0;972.0;696.0;908.0;896.0;696.0;808.0;696.0;612.0;896.0;696.0;808.0;896.0;696.0;808.0;896.0;808.0;896.0;808.0;908.0;896.0;808.0;1103.0 2 41.0375:[C]([C])=[C];55.0542:[C]([C])[C]=[C];57.0698:[C]([C])[C][C];67.0545:[C]([C])[C][C]=[C];69.0693:[C]([C])[C][C]=[C];71.0851:[C]([C])[C][C][C];79.0537:[C](=[C])[C][C][C][C];81.0695:[C](=[C])[C][C][C][C];83.0853:[C]([C])[C][C][C]=[C];85.0649:[C]([C])[C][C][C]=O;85.1:[C]([C])[C][C][C][C];87.0452:[C]([C])[C]C(=O)[O];93.0708:[C]([C])=[C][C][C][C][C];95.0488:[C]([C])[C][C][C][C]=O;95.0853:[C]([C])=[C][C][C][C][C];97.0649:[C]([C])[C][C][C][C]=O;97.1013:[C]([C])[C][C][C][C]=[C];107.0485:[C](=[C])[C][C][C][C][C]=O;107.0859:[C]([C])[C]=[C][C][C][C][C];109.1006:[C]([C])[C]=[C][C][C][C][C];111.0791:[C](=[C])[C][C][C][C][C]=O;111.117:[C]([C])[C][C][C][C][C]=[C];115.0759:[C]([C])[C][C][C]C(=O)[O];121.1016:[C]([C])[C][C]=[C][C][C][C][C];123.1161:[C]([C])[C][C]=[C][C][C][C][C];125.0956:[C]([C])=[C][C][C][C][C][C]=O;135.1168:[C]([C])[C][C][C]=[C][C][C][C][C];137.1333:[C]([C])[C][C][C]=[C][C][C][C][C];139.1125:[C]([C])[C]=[C][C][C][C][C][C]=O;149.1317:[C]([C])[C][C][C][C]=[C][C][C][C][C];153.1247:[C]([C])[C][C]=[C][C][C][C][C][C]=O;163.1467:[C]([C])[C][C][C][C][C]=[C][C][C][C][C];167.1432:[C]([C])[C][C][C]=[C][C][C][C][C][C]=O;168.1466:[C]([C])[C][C][C]=[C][C][C][C][C][C]=O;177.1628:[C]([C])[C][C][C][C][C][C]=[C][C][C][C][C];195.1756:[C]([C])[C][C][C][C][C]=[C][C][C][C][C][C]=O;219.2099:[C]([C])[C][C][C][C][C][C][C][C]=[C][C][C][C][C][C] 254.2245802 CNP0204690 C16H30O2 41.0375:[C3H4]+H+;55.0542:[C4H6]+H+;57.0698:[C4H9]+;67.0545:[C5H8-H]+;69.0693:[C5H8]+H+;71.0851:[C5H11]+;79.0537:[C6H9-2H]+;81.0695:[C6H9]+;83.0853:[C6H10]+H+;85.0649:[C5H7O+H]+H+;85.1:[C6H13]+;87.0452:[C4H7O2]+;93.0708:[C7H11-2H]+;95.0488:[C6H8O-H]+;95.0853:[C7H11]+;97.0649:[C6H8O]+H+;97.1013:[C7H12]+H+;107.0485:[C7H9O-2H]+;107.0859:[C8H13-2H]+;109.1006:[C8H13]+;111.0791:[C7H9O+H]+H+;111.117:[C8H14]+H+;115.0759:[C6H10O2]+H+;121.1016:[C9H15-2H]+;123.1161:[C9H15]+;125.0956:[C8H11O+H]+H+;135.1168:[C10H17-2H]+;137.1333:[C10H17]+;139.1125:[C9H13O+H]+H+;149.1317:[C11H19-2H]+;153.1247:[C10H15O+H]+H+;163.1467:[C12H21-2H]+;167.1432:[C11H17O+H]+H+;168.1466:[C11H17O+2H]+H+;177.1628:[C13H23-2H]+;195.1756:[C13H21O+H]+H+;219.2099:[C16H27]+ UHFFFAOYSA NNNVXFKZMRGJPM 670.0576897320761 41.0375_109.5;55.0542_98.0;57.0698_249.8;67.0545_107.6;69.0693_288.2;71.0851_107.6;79.0537_119.1;81.0695_365.0;83.0853_730.0;85.0649_109.5;85.1_98.0;87.0452_151.8;93.0708_422.7;95.0488_86.5;95.0853_461.1;97.0649_345.8;97.1013_730.0;107.0485_163.3;107.0859_230.5;109.1006_269.0;111.0791_123.0;111.117_441.9;115.0759_90.3;121.1016_441.9;123.1161_140.2;125.0956_138.3;135.1168_557.1;137.1333_94.1;139.1125_230.5;149.1317_422.7;153.1247_115.3;163.1467_288.2;167.1432_113.3;168.1466_76.8;177.1628_153.7;195.1756_94.1;219.2099_537.9 37 45 1352 1352_CNP0204690 0.9569157521841928 0.9759292575963464 InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h9-10H,2-8,11-15H2,1H3,(H,17,18) 696.0;696.0;348.0;796.0;696.0;348.0;796.0;696.0;808.0;348.0;348.0;896.0;908.0;696.0;708.0;696.0;896.0;696.0;972.0;696.0;348.0;896.0;696.0;808.0;896.0;696.0;808.0;896.0;808.0;896.0;808.0;908.0;896.0;808.0;1103.0 2 41.0375:[C]([C])=[C];55.0542:[C]([C])[C]=[C];57.0698:[C]([C])[C][C];67.0545:[C]([C])[C][C]=[C];69.0693:[C]([C])[C][C]=[C];71.0851:[C]([C])[C][C][C];81.0695:[C]([C])[C][C][C]=[C];83.0853:[C]([C])[C][C][C]=[C];85.0649:[C]([C])[C][C][C]=O;85.1:[C]([C])[C][C][C][C];87.0452:[C]([C])[C]C(=O)[O];93.0708:[C](=[C])[C][C][C][C][C];95.0488:[C]([C])[C][C][C][C]=O;95.0853:[C](=[C])[C][C][C][C][C];97.0649:[C]([C])[C][C][C][C]=O;97.1013:[C]([C])[C][C][C][C]=[C];107.0859:[C]([C])=[C][C][C][C][C][C];109.1006:[C]([C])=[C][C][C][C][C][C];111.0791:[C]([C])[C][C][C][C][C]=O;111.117:[C]([C])[C][C][C][C][C]=[C];115.0759:[C]([C])[C][C][C]C(=O)[O];121.1016:[C]([C])[C]=[C][C][C][C][C][C];123.1161:[C]([C])[C]=[C][C][C][C][C][C];125.0956:[C](=[C])[C][C][C][C][C][C]=O;135.1168:[C]([C])[C][C]=[C][C][C][C][C][C];137.1333:[C]([C])[C][C]=[C][C][C][C][C][C];139.1125:[C]([C])=[C][C][C][C][C][C][C]=O;149.1317:[C]([C])[C][C][C]=[C][C][C][C][C][C];153.1247:[C]([C])[C]=[C][C][C][C][C][C][C]=O;163.1467:[C]([C])[C][C][C][C]=[C][C][C][C][C][C];167.1432:[C]([C])[C][C]=[C][C][C][C][C][C][C]=O;168.1466:[C]([C])[C][C]=[C][C][C][C][C][C][C]=O;177.1628:[C]([C])[C][C][C][C][C]=[C][C][C][C][C][C];195.1756:[C]([C])[C][C][C][C]=[C][C][C][C][C][C][C]=O;219.2099:[C]([C])[C][C][C][C][C][C][C]=[C][C][C][C][C][C][C] 254.2245802 CNP0272289 C16H30O2 41.0375:[C3H4]+H+;55.0542:[C4H6]+H+;57.0698:[C4H9]+;67.0545:[C5H8-H]+;69.0693:[C5H8]+H+;71.0851:[C5H11]+;81.0695:[C6H10-H]+;83.0853:[C6H10]+H+;85.0649:[C5H7O+H]+H+;85.1:[C6H13]+;87.0452:[C4H7O2]+;93.0708:[C7H11-2H]+;95.0488:[C6H9O-2H]+;95.0853:[C7H11]+;97.0649:[C6H9O]+;97.1013:[C7H12]+H+;107.0859:[C8H13-2H]+;109.1006:[C8H13]+;111.0791:[C7H10O]+H+;111.117:[C8H14]+H+;115.0759:[C6H11O2]+;121.1016:[C9H15-2H]+;123.1161:[C9H15]+;125.0956:[C8H11O+H]+H+;135.1168:[C10H17-2H]+;137.1333:[C10H17]+;139.1125:[C9H13O+H]+H+;149.1317:[C11H19-2H]+;153.1247:[C10H15O+H]+H+;163.1467:[C12H21-2H]+;167.1432:[C11H17O+H]+H+;168.1466:[C11H17O+2H]+H+;177.1628:[C13H23-2H]+;195.1756:[C13H21O+H]+H+;219.2099:[C16H27]+ UHFFFAOYSA PJHOFUXBXJNUAC 657.4649072767467 41.0375_109.5;55.0542_98.0;57.0698_249.8;67.0545_107.6;69.0693_288.2;71.0851_107.6;81.0695_365.0;83.0853_730.0;85.0649_109.5;85.1_98.0;87.0452_151.8;93.0708_422.7;95.0488_86.5;95.0853_461.1;97.0649_345.8;97.1013_730.0;107.0859_230.5;109.1006_269.0;111.0791_123.0;111.117_441.9;115.0759_90.3;121.1016_441.9;123.1161_140.2;125.0956_138.3;135.1168_557.1;137.1333_94.1;139.1125_230.5;149.1317_422.7;153.1247_115.3;163.1467_288.2;167.1432_113.3;168.1466_76.8;177.1628_153.7;195.1756_94.1;219.2099_537.9 35 45 1352 1352_CNP0272289 1.0 0.957781510442932 InChI=1S/C16H30O2/c1-15(2)13-11-9-7-5-3-4-6-8-10-12-14-16(17)18/h6,8,15H,3-5,7,9-14H2,1-2H3,(H,17,18) 696.0;696.0;348.0;696.0;696.0;348.0;896.0;696.0;696.0;1172.0;348.0;348.0;896.0;708.0;696.0;808.0;696.0;908.0;896.0;696.0;808.0;696.0;448.0;896.0;696.0;808.0;896.0;696.0;808.0;896.0;808.0;896.0;808.0;908.0;808.0;1103.0 2 41.0375:[C]([C])=[C];55.0542:[C]([C])=[C][C];57.0698:[C]([C])([C])[C];67.0545:[C](=[C])[C][C][C];69.0693:[C]([C])=[C][C][C];71.0851:[C]([C])[C]([C])[C];79.0537:[C]([C])=[C][C][C][C];81.0695:[C]([C])=[C][C][C][C];83.0853:[C]([C])[C]=[C][C][C];85.0649:[C]([C])[C][C][C]=O;85.1:[C]([C])[C][C]([C])[C];87.0452:[C]([C])[C]C(=O)[O];93.0708:[C]([C])[C]=[C][C][C][C];95.0488:[C](=[C])[C][C][C][C]=O;95.0853:[C]([C])[C]=[C][C][C][C];97.0649:[C](=[C])[C][C][C][C]=O;97.1013:[C]([C][C])[C]=[C][C][C];107.0485:[C]([C])=[C][C][C][C][C]=O;107.0859:[C]([C][C])[C]=[C][C][C][C];109.1006:[C]([C][C])[C]=[C][C][C][C];111.0791:[C]([C])=[C][C][C][C][C]=O;111.117:[C]([C][C][C])[C]=[C][C][C];115.0759:[C](=[C])[C][C][C]C(=O)[O];121.1016:[C]([C][C][C])[C]=[C][C][C][C];123.1161:[C]([C][C][C])[C]=[C][C][C][C];125.0956:[C]([C])[C]=[C][C][C][C][C]=O;135.1168:[C]([C][C][C][C])[C]=[C][C][C][C];137.1333:[C]([C][C][C][C])[C]=[C][C][C][C];139.1125:[C]([C][C])[C]=[C][C][C][C][C]=O;149.1317:[C]([C][C][C][C][C])[C]=[C][C][C][C];153.1247:[C]([C][C][C])[C]=[C][C][C][C][C]=O;163.1467:[C]([C][C][C][C][C][C])[C]=[C][C][C][C];167.1432:[C]([C][C][C][C])[C]=[C][C][C][C][C]=O;168.1466:[C]([C][C][C][C])[C]=[C][C][C][C][C]=O;195.1756:[C]([C][C][C][C][C][C])[C]=[C][C][C][C][C]=O;219.2099:[C]([C][C][C][C][C][C][C]([C])[C])[C]=[C][C][C][C][C] 254.2245802 CNP0017632 C16H30O2 41.0375:[C3H4]+H+;55.0542:[C4H6]+H+;57.0698:[C4H9]+;67.0545:[C5H7]+;69.0693:[C5H8]+H+;71.0851:[C5H11]+;79.0537:[C6H9-2H]+;81.0695:[C6H9]+;83.0853:[C6H10]+H+;85.0649:[C5H6O+2H]+H+;85.1:[C6H13]+;87.0452:[C4H7O2]+;93.0708:[C7H11-2H]+;95.0488:[C6H7O]+;95.0853:[C7H11]+;97.0649:[C6H7O+H]+H+;97.1013:[C7H12]+H+;107.0485:[C7H9O-2H]+;107.0859:[C8H13-2H]+;109.1006:[C8H13]+;111.0791:[C7H9O+H]+H+;111.117:[C8H14]+H+;115.0759:[C6H9O2+H]+H+;121.1016:[C9H15-2H]+;123.1161:[C9H15]+;125.0956:[C8H11O+H]+H+;135.1168:[C10H17-2H]+;137.1333:[C10H17]+;139.1125:[C9H13O+H]+H+;149.1317:[C11H19-2H]+;153.1247:[C10H15O+H]+H+;163.1467:[C12H21-2H]+;167.1432:[C11H17O+H]+H+;168.1466:[C11H17O+2H]+H+;195.1756:[C13H21O+H]+H+;219.2099:[C16H27]+ UHFFFAOYSA LLPIORNGAIETEI 645.239116517191 41.0375_109.5;55.0542_98.0;57.0698_249.8;67.0545_107.6;69.0693_288.2;71.0851_107.6;79.0537_119.1;81.0695_365.0;83.0853_730.0;85.0649_109.5;85.1_98.0;87.0452_151.8;93.0708_422.7;95.0488_86.5;95.0853_461.1;97.0649_345.8;97.1013_730.0;107.0485_163.3;107.0859_230.5;109.1006_269.0;111.0791_123.0;111.117_441.9;115.0759_90.3;121.1016_441.9;123.1161_140.2;125.0956_138.3;135.1168_557.1;137.1333_94.1;139.1125_230.5;149.1317_422.7;153.1247_115.3;163.1467_288.2;167.1432_113.3;168.1466_76.8;195.1756_94.1;219.2099_537.9 36 45 1352 1352_CNP0017632 0.8993129494756811 0.953601768275942 InChI=1S/C16H30O2/c1-15(2)13-11-9-7-5-3-4-6-8-10-12-14-16(17)18/h8,10,15H,3-7,9,11-14H2,1-2H3,(H,17,18) 696.0;696.0;348.0;696.0;696.0;348.0;896.0;696.0;696.0;1191.0;348.0;612.0;896.0;708.0;696.0;808.0;696.0;908.0;896.0;696.0;808.0;696.0;448.0;896.0;696.0;808.0;896.0;696.0;808.0;896.0;808.0;896.0;808.0;908.0;808.0;1103.0 2 41.0375:[C]([C])=[C];55.0542:[C]([C])[C]=[C];57.0698:[C]([C])([C])[C];67.0545:[C]([C])=[C][C][C];69.0693:[C]([C])[C]=[C][C];71.0851:[C]([C])[C]([C])[C];79.0537:[C]([C])[C]=[C][C][C];81.0695:[C]([C])[C]=[C][C][C];83.0853:[C]([C])[C][C]=[C][C];85.0649:[C](=[C])[C][C][C][O];85.1:[C]([C])[C][C]([C])[C];87.0452:[C]([C])[C]C(=O)[O];93.0708:[C]([C])[C][C]=[C][C][C];95.0488:[C]([C])=[C][C][C][C]=O;95.0853:[C]([C])[C][C]=[C][C][C];97.0649:[C]([C])=[C][C][C][C]=O;97.1013:[C]([C][C])[C][C]=[C][C];107.0485:[C]([C])[C]=[C][C][C][C]=O;107.0859:[C]([C][C])[C][C]=[C][C][C];109.1006:[C]([C][C])[C][C]=[C][C][C];111.0791:[C]([C])[C]=[C][C][C][C]=O;111.117:[C]([C][C][C])[C][C]=[C][C];115.0759:[C]([C])=[C][C][C]C(=O)[O];121.1016:[C]([C][C][C])[C][C]=[C][C][C];123.1161:[C]([C][C][C])[C][C]=[C][C][C];125.0956:[C]([C])[C][C]=[C][C][C][C]=O;135.1168:[C]([C][C][C][C])[C][C]=[C][C][C];137.1333:[C]([C][C][C][C])[C][C]=[C][C][C];139.1125:[C]([C][C])[C][C]=[C][C][C][C]=O;149.1317:[C]([C][C][C][C][C])[C][C]=[C][C][C];153.1247:[C]([C][C][C])[C][C]=[C][C][C][C]=O;163.1467:[C]([C][C][C][C][C][C])[C][C]=[C][C][C];167.1432:[C]([C][C][C][C])[C][C]=[C][C][C][C]=O;168.1466:[C]([C][C][C][C])[C][C]=[C][C][C][C]=O;195.1756:[C]([C][C][C][C][C][C])[C][C]=[C][C][C][C]=O;219.2099:[C]([C][C][C][C][C][C][C]([C])[C])[C][C]=[C][C][C][C] 254.2245802 CNP0306603 C16H30O2 41.0375:[C3H4]+H+;55.0542:[C4H6]+H+;57.0698:[C4H9]+;67.0545:[C5H7]+;69.0693:[C5H8]+H+;71.0851:[C5H11]+;79.0537:[C6H9-2H]+;81.0695:[C6H9]+;83.0853:[C6H10]+H+;85.0649:[C5H7O+H]+H+;85.1:[C6H13]+;87.0452:[C4H6O2]+H+;93.0708:[C7H11-2H]+;95.0488:[C6H7O]+;95.0853:[C7H11]+;97.0649:[C6H7O+H]+H+;97.1013:[C7H12]+H+;107.0485:[C7H9O-2H]+;107.0859:[C8H13-2H]+;109.1006:[C8H13]+;111.0791:[C7H9O+H]+H+;111.117:[C8H14]+H+;115.0759:[C6H9O2+H]+H+;121.1016:[C9H15-2H]+;123.1161:[C9H15]+;125.0956:[C8H11O+H]+H+;135.1168:[C10H17-2H]+;137.1333:[C10H17]+;139.1125:[C9H13O+H]+H+;149.1317:[C11H19-2H]+;153.1247:[C10H15O+H]+H+;163.1467:[C12H21-2H]+;167.1432:[C11H17O+H]+H+;168.1466:[C11H17O+2H]+H+;195.1756:[C13H21O+H]+H+;219.2099:[C16H27]+ UHFFFAOYSA CJTYPEFCSFAJMF 642.4233040237433 41.0375_109.5;55.0542_98.0;57.0698_249.8;67.0545_107.6;69.0693_288.2;71.0851_107.6;79.0537_119.1;81.0695_365.0;83.0853_730.0;85.0649_109.5;85.1_98.0;87.0452_151.8;93.0708_422.7;95.0488_86.5;95.0853_461.1;97.0649_345.8;97.1013_730.0;107.0485_163.3;107.0859_230.5;109.1006_269.0;111.0791_123.0;111.117_441.9;115.0759_90.3;121.1016_441.9;123.1161_140.2;125.0956_138.3;135.1168_557.1;137.1333_94.1;139.1125_230.5;149.1317_422.7;153.1247_115.3;163.1467_288.2;167.1432_113.3;168.1466_76.8;195.1756_94.1;219.2099_537.9 36 45 1352 1352_CNP0306603 0.8857008516480246 0.945762763310018 InChI=1S/C16H30O2/c1-14(2)10-7-5-4-6-8-11-15(3)12-9-13-16(17)18/h12,14H,4-11,13H2,1-3H3,(H,17,18) 696.0;696.0;348.0;696.0;696.0;348.0;896.0;696.0;696.0;348.0;612.0;896.0;708.0;696.0;808.0;696.0;908.0;896.0;696.0;808.0;696.0;448.0;896.0;696.0;808.0;896.0;696.0;808.0;896.0;808.0;896.0;808.0;908.0;808.0;1103.0 2 41.0375:[C]([C])=[C];55.0542:C([C])([C])=[C];57.0698:[C]([C])([C])[C];67.0545:[C]([C][C])=[C][C];69.0693:[C]([C])C([C])=[C];71.0851:[C]([C])[C]([C])[C];79.0537:[C]([C][C])=C([C])[C];81.0695:[C]([C][C])=C([C])[C];83.0853:[C]([C])[C]C([C])=[C];85.1:[C]([C])[C][C]([C])[C];87.0452:[C][C][C]C(=O)[O];93.0708:[C]([C])C([C])=[C][C][C];95.0488:[C]([C][C][C]=O)=[C][C];95.0853:[C]([C])C([C])=[C][C][C];97.0649:[C]([C][C][C]=O)=[C][C];97.1013:[C]([C])[C][C]C([C])=[C];107.0485:[C]([C][C][C]=O)=C([C])[C];107.0859:[C]([C])[C]C([C])=[C][C][C];109.1006:[C]([C])[C]C([C])=[C][C][C];111.0791:[C]([C][C][C]=O)=C([C])[C];111.117:[C]([C])[C][C]C([C])=[C][C];115.0759:[C]([C][C]C(=O)[O])=[C][C];121.1016:[C]([C])[C][C]C([C])=[C][C][C];123.1161:[C]([C])[C][C]C([C])=[C][C][C];125.0956:[C]([C])C([C])=[C][C][C][C]=O;135.1168:[C][C][C][C][C]C([C])=[C][C][C];137.1333:[C][C][C][C][C]C([C])=[C][C][C];139.1125:[C]([C])[C]C([C])=[C][C][C][C]=O;149.1317:[C]([C][C][C][C]C([C])=[C][C][C])[C];153.1247:[C]([C])[C][C]C([C])=[C][C][C][C]=O;163.1467:[C]([C][C][C][C]C([C])=[C][C][C])[C][C];167.1432:[C][C][C][C][C]C([C])=[C][C][C][C]=O;168.1466:[C][C][C][C][C]C([C])=[C][C][C][C]=O;195.1756:[C]([C][C][C][C]C([C])=[C][C][C][C]=O)[C][C];219.2099:[C]([C][C][C][C]C([C])=[C][C][C][C])[C][C][C]([C])[C] 254.2245802 CNP0427557 C16H30O2 41.0375:[C3H4]+H+;55.0542:[C4H6]+H+;57.0698:[C4H9]+;67.0545:[C5H7]+;69.0693:[C5H8]+H+;71.0851:[C5H11]+;79.0537:[C6H9-2H]+;81.0695:[C6H9]+;83.0853:[C6H10]+H+;85.1:[C6H13]+;87.0452:[C4H6O2]+H+;93.0708:[C7H11-2H]+;95.0488:[C6H7O]+;95.0853:[C7H11]+;97.0649:[C6H7O+H]+H+;97.1013:[C7H12]+H+;107.0485:[C7H9O-2H]+;107.0859:[C8H13-2H]+;109.1006:[C8H13]+;111.0791:[C7H9O+H]+H+;111.117:[C8H14]+H+;115.0759:[C6H9O2+H]+H+;121.1016:[C9H15-2H]+;123.1161:[C9H15]+;125.0956:[C8H11O+H]+H+;135.1168:[C10H17-2H]+;137.1333:[C10H17]+;139.1125:[C9H13O+H]+H+;149.1317:[C11H19-2H]+;153.1247:[C10H15O+H]+H+;163.1467:[C12H21-2H]+;167.1432:[C11H17O+H]+H+;168.1466:[C11H17O+2H]+H+;195.1756:[C13H21O+H]+H+;219.2099:[C16H27]+ UHFFFAOYSA BMGIYYYMUKDBIL 637.1423160495158 41.0375_109.5;55.0542_98.0;57.0698_249.8;67.0545_107.6;69.0693_288.2;71.0851_107.6;79.0537_119.1;81.0695_365.0;83.0853_730.0;85.1_98.0;87.0452_151.8;93.0708_422.7;95.0488_86.5;95.0853_461.1;97.0649_345.8;97.1013_730.0;107.0485_163.3;107.0859_230.5;109.1006_269.0;111.0791_123.0;111.117_441.9;115.0759_90.3;121.1016_441.9;123.1161_140.2;125.0956_138.3;135.1168_557.1;137.1333_94.1;139.1125_230.5;149.1317_422.7;153.1247_115.3;163.1467_288.2;167.1432_113.3;168.1466_76.8;195.1756_94.1;219.2099_537.9 35 45 1352 1352_CNP0427557 0.8824461384253329 0.9431075499938004 InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h7-8H,2-6,9-15H2,1H3,(H,17,18) 696.0;696.0;348.0;796.0;696.0;348.0;796.0;696.0;808.0;348.0;348.0;908.0;796.0;708.0;696.0;796.0;708.0;348.0;348.0;896.0;696.0;708.0;896.0;696.0;972.0;896.0;808.0;896.0;808.0;908.0;896.0;808.0;1103.0 2 41.0375:[C]([C])=[C];55.0542:[C]([C])[C]=[C];57.0698:[C]([C])[C][C];67.0545:[C]([C])[C][C]=[C];69.0693:[C]([C])[C][C]=[C];71.0851:[C]([C])[C][C][C];81.0695:[C]([C])[C][C][C]=[C];83.0853:[C]([C])[C][C][C]=[C];85.0649:[C]([C])[C][C][C]=O;85.1:[C]([C])[C][C][C][C];87.0452:[C]([C])[C]C(=O)[O];95.0488:[C]([C])[C][C][C][C]=O;95.0853:[C]([C])[C][C][C][C]=[C];97.0649:[C]([C])[C][C][C][C]=O;97.1013:[C]([C])[C][C][C][C]=[C];109.1006:[C]([C])[C][C][C][C]=[C][C];111.0791:[C]([C])[C][C][C][C][C]=O;111.117:[C]([C])[C][C][C][C][C]=[C];115.0759:[C]([C])[C][C][C]C(=O)[O];121.1016:[C](=[C])[C][C][C][C][C][C][C];123.1161:[C](=[C])[C][C][C][C][C][C][C];125.0956:[C]([C])[C][C][C][C][C][C]=O;135.1168:[C]([C])=[C][C][C][C][C][C][C][C];137.1333:[C]([C])=[C][C][C][C][C][C][C][C];139.1125:[C]([C])[C][C][C][C][C][C][C]=O;149.1317:[C]([C])[C]=[C][C][C][C][C][C][C][C];153.1247:[C](=[C])[C][C][C][C][C][C][C][C]=O;163.1467:[C]([C])[C][C]=[C][C][C][C][C][C][C][C];167.1432:[C]([C])=[C][C][C][C][C][C][C][C][C]=O;168.1466:[C]([C])=[C][C][C][C][C][C][C][C][C]=O;177.1628:[C]([C])[C][C][C]=[C][C][C][C][C][C][C][C];195.1756:[C]([C])[C][C]=[C][C][C][C][C][C][C][C][C]=O;219.2099:[C]([C])[C][C][C][C][C]=[C][C][C][C][C][C][C][C][C] 254.2245802 CNP0307038 C16H30O2 41.0375:[C3H4]+H+;55.0542:[C4H6]+H+;57.0698:[C4H9]+;67.0545:[C5H8-H]+;69.0693:[C5H8]+H+;71.0851:[C5H11]+;81.0695:[C6H10-H]+;83.0853:[C6H10]+H+;85.0649:[C5H7O+H]+H+;85.1:[C6H13]+;87.0452:[C4H7O2]+;95.0488:[C6H9O-2H]+;95.0853:[C7H12-H]+;97.0649:[C6H9O]+;97.1013:[C7H12]+H+;109.1006:[C8H14-H]+;111.0791:[C7H11O]+;111.117:[C8H15]+;115.0759:[C6H11O2]+;121.1016:[C9H15-2H]+;123.1161:[C9H15]+;125.0956:[C8H13O]+;135.1168:[C10H17-2H]+;137.1333:[C10H17]+;139.1125:[C9H14O]+H+;149.1317:[C11H19-2H]+;153.1247:[C10H15O+H]+H+;163.1467:[C12H21-2H]+;167.1432:[C11H17O+H]+H+;168.1466:[C11H17O+2H]+H+;177.1628:[C13H23-2H]+;195.1756:[C13H21O+H]+H+;219.2099:[C16H27]+ UHFFFAOYSA SECPZKHBENQXJG 635.3535495347721 41.0375_109.5;55.0542_98.0;57.0698_249.8;67.0545_107.6;69.0693_288.2;71.0851_107.6;81.0695_365.0;83.0853_730.0;85.0649_109.5;85.1_98.0;87.0452_151.8;95.0488_86.5;95.0853_461.1;97.0649_345.8;97.1013_730.0;109.1006_269.0;111.0791_123.0;111.117_441.9;115.0759_90.3;121.1016_441.9;123.1161_140.2;125.0956_138.3;135.1168_557.1;137.1333_94.1;139.1125_230.5;149.1317_422.7;153.1247_115.3;163.1467_288.2;167.1432_113.3;168.1466_76.8;177.1628_153.7;195.1756_94.1;219.2099_537.9 33 45 1352 1352_CNP0307038 0.9863726013454895 0.923371991597756 InChI=1S/C16H30O2/c1-2-3-4-7-10-14-13-15(14)11-8-5-6-9-12-16(17)18/h14-15H,2-13H2,1H3,(H,17,18) 696.0;696.0;348.0;796.0;696.0;348.0;796.0;696.0;808.0;348.0;348.0;908.0;796.0;708.0;696.0;796.0;708.0;696.0;348.0;896.0;696.0;1056.0;896.0;696.0;1056.0;896.0;808.0;896.0;808.0;908.0;896.0;808.0;1103.0 2 41.0375:[C]([C])[C];55.0542:[C]([C])[C][C];57.0698:[C]([C])[C][C];67.0545:[C]([C])[C]1[C][C]1;69.0693:[C]([C])[C]1[C][C]1;71.0851:[C]([C])[C][C][C];81.0695:[C]([C])[C][C]1[C][C]1;83.0853:[C]([C])[C][C]1[C][C]1;85.0649:[C]([C])[C][C][C]=O;85.1:[C]([C])[C][C][C][C];87.0452:[C]([C])[C]C(=O)[O];95.0488:[C]([C][C])[C][C][C]=O;95.0853:[C]([C])[C][C][C]1[C][C]1;97.0649:[C]([C][C])[C][C][C]=O;97.1013:[C]([C])[C][C][C]1[C][C]1;109.1006:[C]([C])[C][C][C][C]1[C][C]1;111.0791:[C]([C][C][C])[C][C][C]=O;111.117:[C]([C])[C][C][C][C]1[C][C]1;115.0759:[C]([C][C])[C][C]C(=O)[O];121.1016:[C]([C][C][C][C]1[C][C]1)[C][C];123.1161:[C]([C][C][C][C]1[C][C]1)[C][C];125.0956:[C]([C][C][C][C])[C][C][C]=O;135.1168:[C]([C][C][C][C]1[C][C]1[C])[C][C];137.1333:[C]([C][C][C][C]1[C][C]1[C])[C][C];139.1125:[C]([C][C][C][C][C])[C][C][C]=O;149.1317:[C]([C][C][C][C]1[C][C]1[C][C])[C][C];153.1247:[C]([C][C][C][C]1[C][C]1)[C][C][C]=O;163.1467:[C]([C][C][C][C]1[C][C]1[C][C][C])[C][C];167.1432:[C]([C][C][C][C]1[C][C]1[C])[C][C][C]=O;168.1466:[C]([C][C][C][C]1[C][C]1[C])[C][C][C]=O;177.1628:[C]([C])[C][C][C]1[C][C]1[C][C][C][C][C][C];195.1756:[C]([C][C][C][C]1[C][C]1[C][C][C])[C][C][C]=O;219.2099:[C]([C])[C][C][C][C][C]1[C][C]1[C][C][C][C][C][C][C] 254.2245802 CNP0435243 C16H30O2 41.0375:[C3H5]+;55.0542:[C4H7]+;57.0698:[C4H9]+;67.0545:[C5H8-H]+;69.0693:[C5H8]+H+;71.0851:[C5H11]+;81.0695:[C6H10-H]+;83.0853:[C6H10]+H+;85.0649:[C5H7O+H]+H+;85.1:[C6H13]+;87.0452:[C4H7O2]+;95.0488:[C6H9O-2H]+;95.0853:[C7H12-H]+;97.0649:[C6H9O]+;97.1013:[C7H12]+H+;109.1006:[C8H14-H]+;111.0791:[C7H11O]+;111.117:[C8H14]+H+;115.0759:[C6H11O2]+;121.1016:[C9H15-2H]+;123.1161:[C9H15]+;125.0956:[C8H12O]+H+;135.1168:[C10H17-2H]+;137.1333:[C10H17]+;139.1125:[C9H14O]+H+;149.1317:[C11H19-2H]+;153.1247:[C10H15O+H]+H+;163.1467:[C12H21-2H]+;167.1432:[C11H17O+H]+H+;168.1466:[C11H17O+2H]+H+;177.1628:[C13H23-2H]+;195.1756:[C13H21O+H]+H+;219.2099:[C16H27]+ UHFFFAOYSA WDBCAZUOLZZIEJ 622.0580806573785 41.0375_109.5;55.0542_98.0;57.0698_249.8;67.0545_107.6;69.0693_288.2;71.0851_107.6;81.0695_365.0;83.0853_730.0;85.0649_109.5;85.1_98.0;87.0452_151.8;95.0488_86.5;95.0853_461.1;97.0649_345.8;97.1013_730.0;109.1006_269.0;111.0791_123.0;111.117_441.9;115.0759_90.3;121.1016_441.9;123.1161_140.2;125.0956_138.3;135.1168_557.1;137.1333_94.1;139.1125_230.5;149.1317_422.7;153.1247_115.3;163.1467_288.2;167.1432_113.3;168.1466_76.8;177.1628_153.7;195.1756_94.1;219.2099_537.9 33 45 1352 1352_CNP0435243 0.9928432081958954 0.9176680944410636 InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h6-7H,2-5,8-15H2,1H3,(H,17,18) 696.0;696.0;348.0;796.0;696.0;348.0;796.0;696.0;808.0;612.0;348.0;908.0;796.0;708.0;348.0;796.0;708.0;348.0;348.0;796.0;708.0;896.0;696.0;708.0;896.0;972.0;896.0;808.0;908.0;896.0;808.0;1103.0 2 41.0375:[C]([C])=[C];55.0542:[C]([C])[C]=[C];57.0698:[C]([C])[C][C];67.0545:[C]([C])[C][C]=[C];69.0693:[C]([C])[C][C]=[C];71.0851:[C]([C])[C][C][C];81.0695:[C]([C])[C][C][C]=[C];83.0853:[C]([C])[C][C][C]=[C];85.0649:[C]([C])[C][C][C]=O;85.1:[C]([C])[C][C][C][C];87.0452:[C]([C])[C]C(=O)[O];95.0488:[C]([C])[C][C][C][C]=O;95.0853:[C]([C])[C][C][C]=[C][C];97.0649:[C]([C])[C][C][C][C]=O;97.1013:[C]([C])[C][C][C][C]=[C];109.1006:[C]([C])[C][C][C]=[C][C][C];111.0791:[C]([C])[C][C][C][C][C]=O;111.117:[C]([C])[C][C][C][C]=[C][C];115.0759:[C]([C])[C][C][C]C(=O)[O];123.1161:[C]([C])[C][C][C]=[C][C][C][C];125.0956:[C]([C])[C][C][C][C][C][C]=O;135.1168:[C](=[C])[C][C][C][C][C][C][C][C];137.1333:[C](=[C])[C][C][C][C][C][C][C][C];139.1125:[C]([C])[C][C][C][C][C][C][C]=O;149.1317:[C]([C])=[C][C][C][C][C][C][C][C][C];153.1247:[C]([C])[C][C][C][C][C][C][C][C]=O;163.1467:[C]([C])[C]=[C][C][C][C][C][C][C][C][C];167.1432:[C](=[C])[C][C][C][C][C][C][C][C][C]=O;168.1466:[C](=[C])[C][C][C][C][C][C][C][C][C]=O;177.1628:[C]([C])[C][C]=[C][C][C][C][C][C][C][C][C];195.1756:[C]([C])[C]=[C][C][C][C][C][C][C][C][C][C]=O;219.2099:[C]([C])[C][C][C][C]=[C][C][C][C][C][C][C][C][C][C] 254.2245802 CNP0252758 C16H30O2 41.0375:[C3H4]+H+;55.0542:[C4H6]+H+;57.0698:[C4H9]+;67.0545:[C5H8-H]+;69.0693:[C5H8]+H+;71.0851:[C5H11]+;81.0695:[C6H10-H]+;83.0853:[C6H10]+H+;85.0649:[C5H7O+H]+H+;85.1:[C6H12]+H+;87.0452:[C4H7O2]+;95.0488:[C6H9O-2H]+;95.0853:[C7H12-H]+;97.0649:[C6H9O]+;97.1013:[C7H13]+;109.1006:[C8H14-H]+;111.0791:[C7H11O]+;111.117:[C8H15]+;115.0759:[C6H11O2]+;123.1161:[C9H16-H]+;125.0956:[C8H13O]+;135.1168:[C10H17-2H]+;137.1333:[C10H17]+;139.1125:[C9H15O]+;149.1317:[C11H19-2H]+;153.1247:[C10H16O]+H+;163.1467:[C12H21-2H]+;167.1432:[C11H17O+H]+H+;168.1466:[C11H17O+2H]+H+;177.1628:[C13H23-2H]+;195.1756:[C13H21O+H]+H+;219.2099:[C16H27]+ UHFFFAOYSA HZJHNXIAYMADBX 618.2154740482915 41.0375_109.5;55.0542_98.0;57.0698_249.8;67.0545_107.6;69.0693_288.2;71.0851_107.6;81.0695_365.0;83.0853_730.0;85.0649_109.5;85.1_98.0;87.0452_151.8;95.0488_86.5;95.0853_461.1;97.0649_345.8;97.1013_730.0;109.1006_269.0;111.0791_123.0;111.117_441.9;115.0759_90.3;123.1161_140.2;125.0956_138.3;135.1168_557.1;137.1333_94.1;139.1125_230.5;149.1317_422.7;153.1247_115.3;163.1467_288.2;167.1432_113.3;168.1466_76.8;177.1628_153.7;195.1756_94.1;219.2099_537.9 32 45 1352 1352_CNP0252758 0.9758102745290765 0.9008890604367326 InChI=1S/C16H30O2/c1-15(2)13-11-9-7-5-3-4-6-8-10-12-14-16(17)18/h5,7,15H,3-4,6,8-14H2,1-2H3,(H,17,18) 696.0;696.0;348.0;796.0;696.0;348.0;796.0;696.0;808.0;348.0;348.0;908.0;796.0;708.0;696.0;796.0;708.0;348.0;348.0;896.0;696.0;708.0;896.0;696.0;972.0;896.0;808.0;896.0;808.0;908.0;808.0;1103.0 2 41.0375:[C]([C])=[C];55.0542:[C]([C])=[C][C];57.0698:[C]([C])([C])[C];67.0545:[C]([C])=[C][C][C];69.0693:[C]([C])=[C][C][C];71.0851:[C]([C])[C]([C])[C];81.0695:[C]([C])=[C][C][C][C];83.0853:[C]([C])[C][C][C][C];85.0649:[C]([C])[C][C][C]=O;85.1:[C]([C])[C][C]([C])[C];87.0452:[C]([C])[C]C(=O)[O];95.0488:[C]([C])[C][C][C][C]=O;95.0853:[C](=[C])[C][C][C][C][C];97.0649:[C]([C])[C][C][C][C]=O;97.1013:[C](=[C])[C][C][C][C][C];109.1006:[C]([C])=[C][C][C][C][C][C];111.0791:[C]([C])[C][C][C][C][C]=O;111.117:[C](=[C])[C][C][C][C]([C])[C];115.0759:[C]([C])[C][C][C]C(=O)[O];121.1016:[C]([C][C]=[C])[C][C][C][C][C];123.1161:[C]([C][C]=[C])[C][C][C][C][C];125.0956:[C]([C])[C][C][C][C][C][C]=O;135.1168:[C]([C][C]=[C][C])[C][C][C][C][C];137.1333:[C]([C][C]=[C][C])[C][C][C][C][C];139.1125:[C]([C][C])[C][C][C][C][C][C]=O;149.1317:[C]([C][C]=[C][C][C])[C][C][C][C][C];153.1247:[C]([C][C]=[C])[C][C][C][C][C][C]=O;163.1467:[C]([C][C]=[C][C][C][C])[C][C][C][C][C];167.1432:[C]([C][C]=[C][C])[C][C][C][C][C][C]=O;168.1466:[C]([C][C]=[C][C])[C][C][C][C][C][C]=O;195.1756:[C]([C][C]=[C][C][C][C])[C][C][C][C][C][C]=O;219.2099:[C]([C][C]=[C][C][C][C][C]([C])[C])[C][C][C][C][C][C] 254.2245802 CNP0173044 C16H30O2 41.0375:[C3H4]+H+;55.0542:[C4H6]+H+;57.0698:[C4H9]+;67.0545:[C5H8-H]+;69.0693:[C5H8]+H+;71.0851:[C5H11]+;81.0695:[C6H10-H]+;83.0853:[C6H11]+;85.0649:[C5H7O+H]+H+;85.1:[C6H13]+;87.0452:[C4H7O2]+;95.0488:[C6H9O-2H]+;95.0853:[C7H12-H]+;97.0649:[C6H9O]+;97.1013:[C7H12]+H+;109.1006:[C8H14-H]+;111.0791:[C7H11O]+;111.117:[C8H15]+;115.0759:[C6H11O2]+;121.1016:[C9H15-2H]+;123.1161:[C9H15]+;125.0956:[C8H13O]+;135.1168:[C10H17-2H]+;137.1333:[C10H17]+;139.1125:[C9H14O]+H+;149.1317:[C11H19-2H]+;153.1247:[C10H15O+H]+H+;163.1467:[C12H21-2H]+;167.1432:[C11H17O+H]+H+;168.1466:[C11H17O+2H]+H+;195.1756:[C13H21O+H]+H+;219.2099:[C16H27]+ UHFFFAOYSA YRYADTKRRRPFOA 606.9117592042248 41.0375_109.5;55.0542_98.0;57.0698_249.8;67.0545_107.6;69.0693_288.2;71.0851_107.6;81.0695_365.0;83.0853_730.0;85.0649_109.5;85.1_98.0;87.0452_151.8;95.0488_86.5;95.0853_461.1;97.0649_345.8;97.1013_730.0;109.1006_269.0;111.0791_123.0;111.117_441.9;115.0759_90.3;121.1016_441.9;123.1161_140.2;125.0956_138.3;135.1168_557.1;137.1333_94.1;139.1125_230.5;149.1317_422.7;153.1247_115.3;163.1467_288.2;167.1432_113.3;168.1466_76.8;195.1756_94.1;219.2099_537.9 32 45 1352 1352_CNP0173044 0.9688437087372082 0.8811535020406882 InChI=1S/C16H30O2/c1-13(2)8-7-10-15-12-14(15)9-5-3-4-6-11-16(17)18/h13-15H,3-12H2,1-2H3,(H,17,18) 696.0;696.0;348.0;796.0;696.0;348.0;796.0;696.0;808.0;348.0;348.0;908.0;796.0;708.0;696.0;796.0;708.0;696.0;348.0;896.0;696.0;1056.0;896.0;696.0;1056.0;896.0;808.0;896.0;808.0;908.0;808.0;1103.0 2 41.0375:[C]([C])[C];55.0542:[C]([C])[C][C];57.0698:[C]([C])([C])[C];67.0545:[C]([C])[C]1[C][C]1;69.0693:[C]([C])[C]1[C][C]1;71.0851:[C]([C])[C]([C])[C];81.0695:[C]([C])[C][C]1[C][C]1;83.0853:[C]([C])[C][C]1[C][C]1;85.0649:[C]([C])[C][C][C]=O;85.1:[C]([C][C])[C]([C])[C];87.0452:[C]([C])[C]C(=O)[O];95.0488:[C]([C][C])[C][C][C]=O;95.0853:[C]([C])[C][C]1[C][C]1[C];97.0649:[C]([C][C])[C][C][C]=O;97.1013:[C]([C])[C][C]1[C][C]1[C];109.1006:[C]([C])[C][C]1[C][C]1[C][C];111.0791:[C]([C][C][C])[C][C][C]=O;111.117:[C]([C])[C][C]1[C][C]1[C][C];115.0759:[C]([C][C])[C][C]C(=O)[O];121.1016:[C]([C][C][C][C]1[C][C]1)[C][C];123.1161:[C]([C][C][C][C]1[C][C]1)[C][C];125.0956:[C]([C][C][C][C])[C][C][C]=O;135.1168:[C]([C][C][C][C]1[C][C]1[C])[C][C];137.1333:[C]([C][C][C][C]1[C][C]1[C])[C][C];139.1125:[C]([C][C][C][C][C])[C][C][C]=O;149.1317:[C]([C][C][C][C]1[C][C]1[C][C])[C][C];153.1247:[C]([C][C][C][C]1[C][C]1)[C][C][C]=O;163.1467:[C]([C][C][C][C]1[C][C]1[C][C][C])[C][C];167.1432:[C]([C][C][C][C]1[C][C]1[C])[C][C][C]=O;168.1466:[C]([C][C][C][C]1[C][C]1[C])[C][C][C]=O;195.1756:[C]([C][C][C][C]1[C][C]1[C][C][C])[C][C][C]=O;219.2099:[C]([C][C][C][C]1[C][C]1[C][C][C][C]([C])[C])[C][C][C] 254.2245802 CNP0436088 C16H30O2 41.0375:[C3H5]+;55.0542:[C4H7]+;57.0698:[C4H9]+;67.0545:[C5H8-H]+;69.0693:[C5H8]+H+;71.0851:[C5H11]+;81.0695:[C6H10-H]+;83.0853:[C6H10]+H+;85.0649:[C5H7O+H]+H+;85.1:[C6H13]+;87.0452:[C4H7O2]+;95.0488:[C6H9O-2H]+;95.0853:[C7H12-H]+;97.0649:[C6H9O]+;97.1013:[C7H12]+H+;109.1006:[C8H14-H]+;111.0791:[C7H11O]+;111.117:[C8H14]+H+;115.0759:[C6H11O2]+;121.1016:[C9H15-2H]+;123.1161:[C9H15]+;125.0956:[C8H12O]+H+;135.1168:[C10H17-2H]+;137.1333:[C10H17]+;139.1125:[C9H14O]+H+;149.1317:[C11H19-2H]+;153.1247:[C10H15O+H]+H+;163.1467:[C12H21-2H]+;167.1432:[C11H17O+H]+H+;168.1466:[C11H17O+2H]+H+;195.1756:[C13H21O+H]+H+;219.2099:[C16H27]+ UHFFFAOYSA YFZUZBDROXPBNQ 593.6162903268312 41.0375_109.5;55.0542_98.0;57.0698_249.8;67.0545_107.6;69.0693_288.2;71.0851_107.6;81.0695_365.0;83.0853_730.0;85.0649_109.5;85.1_98.0;87.0452_151.8;95.0488_86.5;95.0853_461.1;97.0649_345.8;97.1013_730.0;109.1006_269.0;111.0791_123.0;111.117_441.9;115.0759_90.3;121.1016_441.9;123.1161_140.2;125.0956_138.3;135.1168_557.1;137.1333_94.1;139.1125_230.5;149.1317_422.7;153.1247_115.3;163.1467_288.2;167.1432_113.3;168.1466_76.8;195.1756_94.1;219.2099_537.9 32 45 1352 1352_CNP0436088 0.9753143155876143 0.879254338901664 InChI=1S/C16H30O2/c1-2-3-4-5-6-7-10-13-16(18)14-11-8-9-12-15-17/h6-7,17H,2-5,8-15H2,1H3 696.0;696.0;348.0;796.0;696.0;348.0;796.0;696.0;696.0;612.0;796.0;796.0;696.0;348.0;796.0;696.0;348.0;696.0;1291.0;1091.0;696.0;1291.0;348.0;1291.0;348.0;348.0;1291.0;348.0;1303.0 2 41.0375:[C]([C])=[C];55.0542:[C]([C])[C]=[C];57.0698:[C]([C])[C][C];67.0545:[C]([C])[C][C]=[C];69.0693:[C]([C])[C][C]=[C];71.0851:[C]([C])[C][C][C];81.0695:[C]([C])[C][C][C]=[C];83.0853:[C]([C])[C][C][C]=[C];85.0649:[C]([C])[C]C([C])=O;85.1:[C]([C])[C][C][C][C];95.0488:[C]([C])=[C][C][C][C]=O;95.0853:[C]([C])[C][C][C]=[C][C];97.0649:[C]([C])=[C][C][C][C]=O;97.1013:[C]([C])[C][C][C][C]=[C];109.1006:[C]([C])[C][C][C]=[C][C][C];111.0791:[C]([C])[C]=[C][C][C][C]=O;111.117:[C]([C])[C][C][C][C]=[C][C];125.0956:[C]([C])[C][C]=[C][C][C][C]=O;135.1168:[C]([C])[C][C][C][C]=[C][C][C][C];137.1333:[C]([C])[C][C][C][C]=[C][C][C][C];139.1125:[C]([C])[C][C][C]=[C][C][C][C]=O;149.1317:[C]([C])[C][C][C][C]=[C][C][C][C][C];153.1247:[C]([C])[C][C][C][C]=[C][C][C][C]=O;163.1467:[C]([C])[C][C][C][C]=[C][C][C][C][C][C];167.1432:[C]([C])[C][C][C][C]=[C][C][C]C([C])=O;168.1466:[C]([C])[C][C][C][C]=[C][C][C]C([C])=O;177.1628:[C]([C])[C][C][C][C]=[C][C][C][C][C][C][C];195.1756:[C]([C])[C][C][C][C]=[C][C][C]C([C][C][C])=O;219.2099:[C]([C])[C][C][C][C]=[C][C][C][C][C][C][C][C][C][C] 254.2245802 CNP0319740 C16H30O2 41.0375:[C3H4]+H+;55.0542:[C4H6]+H+;57.0698:[C4H9]+;67.0545:[C5H8-H]+;69.0693:[C5H8]+H+;71.0851:[C5H11]+;81.0695:[C6H10-H]+;83.0853:[C6H10]+H+;85.0649:[C5H8O]+H+;85.1:[C6H12]+H+;95.0488:[C6H8O-H]+;95.0853:[C7H12-H]+;97.0649:[C6H8O]+H+;97.1013:[C7H13]+;109.1006:[C8H14-H]+;111.0791:[C7H10O]+H+;111.117:[C8H15]+;125.0956:[C8H12O]+H+;135.1168:[C10H17-2H]+;137.1333:[C10H17]+;139.1125:[C9H14O]+H+;149.1317:[C11H19-2H]+;153.1247:[C10H17O]+;163.1467:[C12H21-2H]+;167.1432:[C11H19O]+;168.1466:[C11H19O]+H+;177.1628:[C13H23-2H]+;195.1756:[C13H23O]+;219.2099:[C16H29-2H]+ UHFFFAOYSA HVUVWFDIXGAFRS 592.3368603810816 41.0375_109.5;55.0542_98.0;57.0698_249.8;67.0545_107.6;69.0693_288.2;71.0851_107.6;81.0695_365.0;83.0853_730.0;85.0649_109.5;85.1_98.0;95.0488_86.5;95.0853_461.1;97.0649_345.8;97.1013_730.0;109.1006_269.0;111.0791_123.0;111.117_441.9;125.0956_138.3;135.1168_557.1;137.1333_94.1;139.1125_230.5;149.1317_422.7;153.1247_115.3;163.1467_288.2;167.1432_113.3;168.1466_76.8;177.1628_153.7;195.1756_94.1;219.2099_537.9 29 45 1352 1352_CNP0319740 0.9109418775951349 0.8528835386732333 InChI=1S/C16H30O2/c1-14(2)8-5-9-15(3)12(14)6-10-16(4,18)13(15)7-11-17/h12-13,17-18H,5-11H2,1-4H3 796.0;796.0;696.0;1244.0;796.0;696.0;1492.0;796.0;1044.0;696.0;1044.0;1492.0;1156.0;1044.0;1244.0;1044.0;1156.0;1044.0;796.0;1244.0;796.0;1044.0;1244.0;796.0;1044.0;1244.0;1044.0;1144.0;1044.0;1044.0;1156.0;696.0;720.0 2 41.0375:[C]([C])[C];55.0542:[C]([C])([C])[C];57.0698:[C]([C])([C])[C];67.0545:[C]([C][C])[C][C];69.0693:[C]([C])[C]([C])[C];71.0851:[C]([C])[C]([C])[C];81.0695:[C][C][C][C]([C])[C];83.0853:[C]([C][C])[C]([C])[C];85.0649:[C]([C])C([C])([C])[O];85.1:[C]([C][C])[C]([C])[C];87.0452:[C]([C][C][C][O])[O];95.0853:[C]([C])[C]([C])[C][C][C];97.0649:[C][C][C]C([C])([C])[O];97.1013:[C]([C])C([C])([C])[C][C];107.0859:[C]1[C][C][C]([C])[C][C]1[C];109.1006:[C]1[C][C][C]([C])[C][C]1[C];111.0791:[C]([C])C([C])([C][C][C])[O];111.117:[C]([C][C])C([C])([C])[C][C];115.0759:[C]([C][C]C([C])([C])[O])[O];121.1016:[C]1[C][C][C]([C])[C]([C])[C]1[C];123.1161:[C]1[C][C][C]([C])[C]C1([C])[C];125.0956:[C]1[C][C][C]([C])[C]C1([C])[O];135.1168:[C]1[C][C][C]([C])[C]([C][C])[C]1[C];137.1333:[C]1[C][C][C]([C])[C]([C])C1([C])[C];139.1125:[C]1[C][C][C]([C])[C]([C])C1([C])[O];149.1317:[C]1[C][C]C([C])([C]C1([C])[C])[C][C];153.1247:[C]([C])C1([C])[C][C][C]C([C])([C]1)[O];163.1467:[C]1[C][C]C([C])([C]([C])C1([C])[C])[C][C];167.1432:[C][C][C]C1([C])[C][C][C]C([C])([C]1)[O];168.1466:[C][C][C]C1([C])[C][C][C]C([C])([C]1)[O];177.1628:[C]1[C][C]C([C])([C]([C])C1([C])[C])[C][C][C];195.1756:[C]1[C][C]C2([C])[C]([C][C]C([C])([C]2)[O])[C]1[C];219.2099:[C]1[C][C]C2([C])[C]([C][C][C]([C])[C]2[C][C])C1([C])[C] 254.2245802 CNP0397657 C16H30O2 41.0375:[C3H6-H]+;55.0542:[C4H8-H]+;57.0698:[C4H8]+H+;67.0545:[C5H9-2H]+;69.0693:[C5H10-H]+;71.0851:[C5H10]+H+;81.0695:[C6H10-H]+;83.0853:[C6H12-H]+;85.0649:[C5H8O]+H+;85.1:[C6H12]+H+;87.0452:[C4H7O2]+;95.0853:[C7H12-H]+;97.0649:[C6H10O-H]+;97.1013:[C7H13]+;107.0859:[C8H13-2H]+;109.1006:[C8H13]+;111.0791:[C7H12O-H]+;111.117:[C8H15]+;115.0759:[C6H12O2-H]+;121.1016:[C9H15-2H]+;123.1161:[C9H16-H]+;125.0956:[C8H13O]+;135.1168:[C10H17-2H]+;137.1333:[C10H18-H]+;139.1125:[C9H15O]+;149.1317:[C11H19-2H]+;153.1247:[C10H17O]+;163.1467:[C12H20-H]+;167.1432:[C11H19O]+;168.1466:[C11H19O]+H+;177.1628:[C13H22-H]+;195.1756:[C13H22O]+H+;219.2099:[C16H26]+H+ UHFFFAOYSA AIALTZSQORJYNJ 574.5713557688919 41.0375_109.5;55.0542_98.0;57.0698_249.8;67.0545_107.6;69.0693_288.2;71.0851_107.6;81.0695_365.0;83.0853_730.0;85.0649_109.5;85.1_98.0;87.0452_151.8;95.0853_461.1;97.0649_345.8;97.1013_730.0;107.0859_230.5;109.1006_269.0;111.0791_123.0;111.117_441.9;115.0759_90.3;121.1016_441.9;123.1161_140.2;125.0956_138.3;135.1168_557.1;137.1333_94.1;139.1125_230.5;149.1317_422.7;153.1247_115.3;163.1467_288.2;167.1432_113.3;168.1466_76.8;177.1628_153.7;195.1756_94.1;219.2099_537.9 33 45 1352 1352_CNP0397657 0.8518861368789675 0.850291123700416 InChI=1S/C16H30O2/c1-7-15(17)14(5)10-12(3)9-13(4)11-16(6,18)8-2/h10,12-13,18H,7-9,11H2,1-6H3 696.0;708.0;696.0;796.0;696.0;696.0;1291.0;796.0;696.0;612.0;696.0;796.0;908.0;348.0;708.0;1291.0;796.0;696.0;696.0;1291.0;796.0;348.0;908.0;348.0;1291.0;696.0;1291.0;348.0;348.0;908.0;1203.0 2 41.0375:[C]([C])=[C];55.0542:[C]([C])[C][C];57.0698:[C]([C])([C])[C];67.0545:[C]([C])[C]=[C][C];69.0693:[C]([C])[C]=[C][C];71.0851:[C]([C])[C][C][C];79.0537:[C]([C])[C]C([C])=[C];81.0695:[C]([C])([C])[C]=[C][C];83.0853:[C]([C])([C])[C]=[C][C];85.0649:[C]([C])C([C][C])=O;85.1:[C]([C])[C][C]([C])[C];95.0488:[C]([C])[C]=C([C])[C]=O;95.0853:[C]([C])[C]([C])[C][C][C];97.0649:[C]([C])C(C([C])=[C])=O;97.1013:[C]([C])[C]([C])[C][C][C];107.0859:[C]([C])[C]C([C])=[C][C][C];109.1006:[C]([C])([C][C][C])[C]=[C][C];111.0791:[C]([C])[C]=C([C])C([C])=O;111.117:[C]([C])([C][C][C])[C]=[C][C];121.1016:[C]([C])[C]C([C])=[C][C]([C])[C];123.1161:[C]([C])([C][C]([C])[C])[C]=[C][C];125.0956:[C]([C])C(C([C])=[C][C][C])=O;137.1333:[C]([C])[C]([C])[C][C]([C])[C][C][C];139.1125:[C]([C])C(C([C])=[C][C]([C])[C])=O;149.1317:[C]([C])[C]C([C])=[C][C]([C])[C][C][C];153.1247:[C]([C])([C][C][C])[C]=C([C])C([C])=O;163.1467:[C]([C])[C]C([C])=[C][C]([C])[C][C]([C])[C];167.1432:[C]([C])C(C([C])=[C][C]([C])[C][C][C])=O;168.1466:[C]([C])C(C([C])=[C][C]([C])[C][C][C])=O;177.1628:[C]([C])[C]([C])[C][C]([C])[C][C]([C])[C]=[C][C];219.2099:[C]([C])[C]C([C])=[C][C]([C])[C][C]([C])[C][C]([C])[C][C] 254.2245802 CNP0260995 C16H30O2 41.0375:[C3H4]+H+;55.0542:[C4H7]+;57.0698:[C4H8]+H+;67.0545:[C5H8-H]+;69.0693:[C5H8]+H+;71.0851:[C5H10]+H+;79.0537:[C6H9-2H]+;81.0695:[C6H10-H]+;83.0853:[C6H10]+H+;85.0649:[C5H8O]+H+;85.1:[C6H12]+H+;95.0488:[C6H8O-H]+;95.0853:[C7H13-2H]+;97.0649:[C6H9O]+;97.1013:[C7H13]+;107.0859:[C8H13-2H]+;109.1006:[C8H14-H]+;111.0791:[C7H10O]+H+;111.117:[C8H14]+H+;121.1016:[C9H15-2H]+;123.1161:[C9H16-H]+;125.0956:[C8H13O]+;137.1333:[C10H19-2H]+;139.1125:[C9H15O]+;149.1317:[C11H19-2H]+;153.1247:[C10H16O]+H+;163.1467:[C12H21-2H]+;167.1432:[C11H19O]+;168.1466:[C11H19O]+H+;177.1628:[C13H23-2H]+;219.2099:[C16H28-H]+ UHFFFAOYSA NFZDDCVNVZBRDV 572.8248952990787 41.0375_109.5;55.0542_98.0;57.0698_249.8;67.0545_107.6;69.0693_288.2;71.0851_107.6;79.0537_119.1;81.0695_365.0;83.0853_730.0;85.0649_109.5;85.1_98.0;95.0488_86.5;95.0853_461.1;97.0649_345.8;97.1013_730.0;107.0859_230.5;109.1006_269.0;111.0791_123.0;111.117_441.9;121.1016_441.9;123.1161_140.2;125.0956_138.3;137.1333_94.1;139.1125_230.5;149.1317_422.7;153.1247_115.3;163.1467_288.2;167.1432_113.3;168.1466_76.8;177.1628_153.7;219.2099_537.9 31 45 1352 1352_CNP0260995 0.8099425409371378 0.7918217310525367 InChI=1S/C16H30O2/c1-12-13(7-11-18-12)16(4)9-5-8-15(2,3)14(16)6-10-17/h12-14,17H,5-11H2,1-4H3 796.0;796.0;696.0;1244.0;796.0;696.0;1144.0;796.0;348.0;696.0;1244.0;1144.0;1044.0;1044.0;1156.0;796.0;1044.0;796.0;796.0;1244.0;796.0;796.0;908.0;796.0;1156.0;1044.0;448.0;1156.0;696.0;1280.0 2 41.0375:[C]([C])[C];55.0542:[C]([C])([C])[C];57.0698:[C]([C])([C])[C];67.0545:[C]([C])[C]([C])[C];69.0693:[C]([C])[C]([C])[C];71.0851:[C]([C])[C]([C])[C];81.0695:[C]([C])C([C])([C])[C];83.0853:[C]([C][C])[C]([C])[C];85.0649:[C]1[C][C][C]([C])O1;85.1:[C]([C][C])[C]([C])[C];95.0488:[C]1[C][C]([C]O1)[C][C];95.0853:[C]([C])C([C])([C])[C][C];97.0649:[C]1[C][C]([C]O1)[C][C];97.1013:[C]([C][C])C([C])([C])[C];109.1006:[C]([C])C([C])([C])[C][C][C];111.0791:[C]1[C][C]([C]([C])O1)[C][C];111.117:[C]([C][C])C([C])([C])[C][C];123.1161:[C]1[C][C][C]([C])[C]C1([C])[C];125.0956:[C]1[C][C]([C]([C])O1)[C]([C])[C];135.1168:[C]1[C][C]C([C])([C])[C]C1([C])[C];137.1333:[C]1[C][C][C]([C])[C]([C])C1([C])[C];139.1125:[C]([C])[C]([C])[C]1[C][C]O[C]1[C];149.1317:[C]1[C][C][C]([C])[C]([C][C])C1([C])[C];153.1247:[C][C][C][C]([C])[C]1[C][C]O[C]1[C];163.1467:[C]1[C][C]C([C])([C])[C]([C][C])C1([C])[C];167.1432:[C][C][C]C([C])([C]1[C][C]O[C]1[C])[C];168.1466:[C]1[C][C][C]([C])[C]([C][C][O])C1([C])[C];177.1628:[C]1[C][C]C([C])([C][C])[C]([C][C])C1([C])[C];195.1756:[C]1[C][C]C([C])([C]2[C][C]O[C]2)[C]C1([C])[C];219.2099:[C]1[C][C]C([C])([C]([C][C])[C][C])[C]([C][C])C1([C])[C] 254.2245802 CNP0243591 C16H30O2 41.0375:[C3H6-H]+;55.0542:[C4H8-H]+;57.0698:[C4H8]+H+;67.0545:[C5H9-2H]+;69.0693:[C5H10-H]+;71.0851:[C5H10]+H+;81.0695:[C6H10-H]+;83.0853:[C6H12-H]+;85.0649:[C5H9O]+;85.1:[C6H12]+H+;95.0488:[C6H9O-2H]+;95.0853:[C7H12-H]+;97.0649:[C6H9O]+;97.1013:[C7H13]+;109.1006:[C8H14-H]+;111.0791:[C7H12O-H]+;111.117:[C8H15]+;123.1161:[C9H16-H]+;125.0956:[C8H14O-H]+;135.1168:[C10H17-2H]+;137.1333:[C10H18-H]+;139.1125:[C9H16O-H]+;149.1317:[C11H19-2H]+;153.1247:[C10H18O-H]+;163.1467:[C12H20-H]+;167.1432:[C11H19O]+;168.1466:[C11H21O-H]+;177.1628:[C13H22-H]+;195.1756:[C13H22O]+H+;219.2099:[C16H29-2H]+ UHFFFAOYSA WTCDWUUYVHNAGJ 533.4351818372188 41.0375_109.5;55.0542_98.0;57.0698_249.8;67.0545_107.6;69.0693_288.2;71.0851_107.6;81.0695_365.0;83.0853_730.0;85.0649_109.5;85.1_98.0;95.0488_86.5;95.0853_461.1;97.0649_345.8;97.1013_730.0;109.1006_269.0;111.0791_123.0;111.117_441.9;123.1161_140.2;125.0956_138.3;135.1168_557.1;137.1333_94.1;139.1125_230.5;149.1317_422.7;153.1247_115.3;163.1467_288.2;167.1432_113.3;168.1466_76.8;177.1628_153.7;195.1756_94.1;219.2099_537.9 30 45 1352 1352_CNP0243591 0.8194833632454672 0.7762157603389247 InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h3-4H,2,5-15H2,1H3,(H,17,18) 696.0;348.0;448.0;796.0;348.0;448.0;796.0;348.0;808.0;448.0;348.0;908.0;796.0;708.0;348.0;796.0;708.0;348.0;348.0;796.0;708.0;796.0;708.0;708.0;708.0;708.0;896.0;972.0;1103.0 2 41.0375:[C]([C])=[C];55.0542:[C]([C])[C]=[C];57.0698:[C]([C])[C]=[C];67.0545:[C]([C])=[C][C][C];69.0693:[C]([C])[C]=[C][C];71.0851:[C]([C])[C]=[C][C];81.0695:[C]([C])=[C][C][C][C];83.0853:[C]([C])[C]=[C][C][C];85.0649:[C]([C])[C][C][C]=O;85.1:[C]([C])[C]=[C][C][C];87.0452:[C]([C])[C]C(=O)[O];95.0488:[C]([C])[C][C][C][C]=O;95.0853:[C]([C])=[C][C][C][C][C];97.0649:[C]([C])[C][C][C][C]=O;97.1013:[C]([C])[C]=[C][C][C][C];109.1006:[C]([C])=[C][C][C][C][C][C];111.0791:[C]([C])[C][C][C][C][C]=O;111.117:[C]([C])[C]=[C][C][C][C][C];115.0759:[C]([C])[C][C][C]C(=O)[O];123.1161:[C]([C])=[C][C][C][C][C][C][C];125.0956:[C]([C])[C][C][C][C][C][C]=O;137.1333:[C]([C])=[C][C][C][C][C][C][C][C];139.1125:[C]([C])[C][C][C][C][C][C][C]=O;153.1247:[C]([C])[C][C][C][C][C][C][C][C]=O;167.1432:[C]([C])[C][C][C][C][C][C][C][C][C]=O;168.1466:[C]([C])[C][C][C][C][C][C][C][C][C]=O;177.1628:[C](=[C])[C][C][C][C][C][C][C][C][C][C][C];195.1756:[C]([C])[C][C][C][C][C][C][C][C][C][C][C]=O;219.2099:[C]([C])[C]=[C][C][C][C][C][C][C][C][C][C][C][C][C] 254.2245802 CNP0122829 C16H30O2 41.0375:[C3H4]+H+;55.0542:[C4H7]+;57.0698:[C4H7+H]+H+;67.0545:[C5H8-H]+;69.0693:[C5H9]+;71.0851:[C5H9+H]+H+;81.0695:[C6H10-H]+;83.0853:[C6H11]+;85.0649:[C5H7O+H]+H+;85.1:[C6H11+H]+H+;87.0452:[C4H7O2]+;95.0488:[C6H9O-2H]+;95.0853:[C7H12-H]+;97.0649:[C6H9O]+;97.1013:[C7H13]+;109.1006:[C8H14-H]+;111.0791:[C7H11O]+;111.117:[C8H15]+;115.0759:[C6H11O2]+;123.1161:[C9H16-H]+;125.0956:[C8H13O]+;137.1333:[C10H18-H]+;139.1125:[C9H15O]+;153.1247:[C10H17O]+;167.1432:[C11H19O]+;168.1466:[C11H19O]+H+;177.1628:[C13H23-2H]+;195.1756:[C13H22O]+H+;219.2099:[C16H27]+ UHFFFAOYSA UFRASUJYZLLIJC 522.9217373346335 41.0375_109.5;55.0542_98.0;57.0698_249.8;67.0545_107.6;69.0693_288.2;71.0851_107.6;81.0695_365.0;83.0853_730.0;85.0649_109.5;85.1_98.0;87.0452_151.8;95.0488_86.5;95.0853_461.1;97.0649_345.8;97.1013_730.0;109.1006_269.0;111.0791_123.0;111.117_441.9;115.0759_90.3;123.1161_140.2;125.0956_138.3;137.1333_94.1;139.1125_230.5;153.1247_115.3;167.1432_113.3;168.1466_76.8;177.1628_153.7;195.1756_94.1;219.2099_537.9 29 45 1352 1352_CNP0122829 0.9170800167751716 0.7674238272861903 InChI=1S/C16H30O2/c1-11-7-6-8-16(4)10-14(18-5)13(9-12(11)16)15(2,3)17/h11-14,17H,6-10H2,1-5H3 708.0;796.0;696.0;1156.0;796.0;696.0;1492.0;1044.0;796.0;1144.0;1244.0;1044.0;1156.0;1044.0;1244.0;796.0;1156.0;696.0;796.0;1244.0;796.0;1044.0;1156.0;796.0;1044.0;1156.0;1044.0;708.0;796.0;696.0;1156.0;348.0 2 41.0375:[C]([C])[C];55.0542:[C]([C])[C][C];57.0698:[C]([C])[C][C];67.0545:[C]([C])[C]([C])[C];69.0693:[C]([C][C])[C][C];71.0851:[C]([C][C])[C][C];81.0695:[C]([C])[C]([C])[C][C];83.0853:[C]([C])[C]([C])[C][C];85.0649:[C]([C])C([C])([C])[O];85.1:[C]([C])[C]([C])[C][C];93.0708:[C]1[C][C][C]([C])[C][C]1;95.0853:[C]1[C][C][C]([C])[C][C]1;97.0649:[C]([C])([C])C([C])([C])[O];97.1013:[C]([C][C][C][C])[C][C];107.0859:[C]1[C][C]C([C])([C])[C][C]1;109.1006:[C]1[C][C][C]([C])[C][C]1[C];111.0791:[C]([C])([C]O[C])[C]([C])[C];111.117:[C]1[C][C][C]([C])[C][C]1[C];115.0759:[C]([C]C([C])([C])[O])O[C];121.1016:[C]1[C][C]C([C])([C])[C]([C])[C]1;123.1161:[C]1[C][C]C([C])([C])[C][C]1[C];125.0956:[C]1[C][C][C]([C][C]1[C])O[C];135.1168:[C]1[C][C]C([C])([C][C])[C][C]1[C];137.1333:[C]1[C][C]C([C])([C])[C]([C])[C]1[C];139.1125:[C]1[C][C][C]([C]C1([C])[C])O[C];149.1317:[C]1[C][C]C([C])([C][C])[C]([C])[C]1[C];153.1247:[C]1[C][C]C([C])([C][C]O[C])[C][C]1;163.1467:[C]1[C][C]C2([C])[C][C][C][C][C]2[C]1[C];167.1432:[C]1[C][C]C([C])([C][C]O[C])[C][C]1[C];168.1466:[C]1[C][C]C([C])([C][C]O[C])[C][C]1[C];177.1628:[C]1[C][C][C]([C])[C]([C][C][C]([C])[C])[C]1[C];195.1756:[C]1[C][C]C2([C])[C][C]([C][C][C]2[C]1[C])O[C] 254.2245802 CNP0133644 C16H30O2 41.0375:[C3H5]+;55.0542:[C4H8-H]+;57.0698:[C4H8]+H+;67.0545:[C5H8-H]+;69.0693:[C5H10-H]+;71.0851:[C5H10]+H+;81.0695:[C6H10-H]+;83.0853:[C6H11]+;85.0649:[C5H10O-H]+;85.1:[C6H11+H]+H+;93.0708:[C7H11-2H]+;95.0853:[C7H11]+;97.0649:[C6H10O-H]+;97.1013:[C7H13]+;107.0859:[C8H13-2H]+;109.1006:[C8H14-H]+;111.0791:[C7H12O-H]+;111.117:[C8H14]+H+;115.0759:[C6H12O2-H]+;121.1016:[C9H15-2H]+;123.1161:[C9H16-H]+;125.0956:[C8H13O]+;135.1168:[C10H16-H]+;137.1333:[C10H18-H]+;139.1125:[C9H15O]+;149.1317:[C11H18-H]+;153.1247:[C10H17O]+;163.1467:[C12H19]+;167.1432:[C11H20O-H]+;168.1466:[C11H20O]+;177.1628:[C13H22-H]+;195.1756:[C13H23O]+ UHFFFAOYSA BILVSWJUTDNMCE 516.9987799027227 41.0375_109.5;55.0542_98.0;57.0698_249.8;67.0545_107.6;69.0693_288.2;71.0851_107.6;81.0695_365.0;83.0853_730.0;85.0649_109.5;85.1_98.0;93.0708_422.7;95.0853_461.1;97.0649_345.8;97.1013_730.0;107.0859_230.5;109.1006_269.0;111.0791_123.0;111.117_441.9;115.0759_90.3;121.1016_441.9;123.1161_140.2;125.0956_138.3;135.1168_557.1;137.1333_94.1;139.1125_230.5;149.1317_422.7;153.1247_115.3;163.1467_288.2;167.1432_113.3;168.1466_76.8;177.1628_153.7;195.1756_94.1 32 45 1352 1352_CNP0133644 0.804380270091148 0.7661941181749916 InChI=1S/C16H30O2/c1-12-6-7-13-14(2,3)8-5-9-16(13,18)15(12,4)10-11-17/h12-13,17-18H,5-11H2,1-4H3 796.0;796.0;696.0;1244.0;796.0;696.0;1144.0;796.0;1044.0;696.0;1156.0;1244.0;1044.0;1156.0;1056.0;1044.0;1044.0;1392.0;1156.0;1056.0;796.0;1156.0;1056.0;796.0;796.0;1156.0;1044.0;1044.0;696.0;720.0 2 41.0375:[C]([C])[C];55.0542:[C]([C])([C])[C];57.0698:[C]([C])([C])[C];67.0545:[C]([C])[C]([C])[C];69.0693:[C]([C])[C]([C])[C];71.0851:[C]([C])[C]([C])[C];81.0695:[C]([C])([C])[C]([C])[C];83.0853:[C]([C][C])[C]([C])[C];85.0649:[C]([C][C]([C])[C])[O];85.1:[C]([C][C])[C]([C])[C];95.0853:[C][C][C]([C])[C]([C])[C];97.0649:[C]([C][C]([C])[C][C])[O];97.1013:[C][C][C]([C])[C]([C])[C];107.0859:[C]1[C][C][C][C]C1([C])[C];109.1006:[C]1[C][C][C][C]C1([C])[C];111.0791:[C]1[C][C][C]([C][C]1[C])[O];111.117:[C]([C])[C]C([C])([C])[C][C];115.0759:[C]([C][C]([C])[C]([C])[O])[O];121.1016:[C]1[C][C][C][C]([C])C1([C])[C];123.1161:[C]1[C][C][C][C]([C])C1([C])[C];125.0956:[C]1[C][C][C]([C]C1([C])[C])[O];135.1168:[C]([C])[C]1C([C])([C])[C][C][C][C]1;137.1333:[C]([C])[C]1C([C])([C])[C][C][C][C]1;139.1125:[C]1[C][C][C]([C]([C])C1([C])[C])[O];153.1247:[C]([C])[C]1C([C])([C])[C][C][C][C]1[O];163.1467:[C]([C][C][C])[C]1C([C])([C])[C][C][C][C]1;167.1432:[C]1[C][C]C([C]C1([C])[C])([C]([C])[C])[O];168.1466:[C]1[C][C]C([C]C1([C])[C])([C]([C])[C])[O];195.1756:[C]1[C][C][C]([C])C2([C][C][C]C([C])([C])[C]12)[O];219.2099:[C]1[C][C]([C])C([C])([C][C])[C]2[C][C][C]C([C])([C])[C]12 254.2245802 CNP0429710 C16H30O2 41.0375:[C3H6-H]+;55.0542:[C4H8-H]+;57.0698:[C4H8]+H+;67.0545:[C5H9-2H]+;69.0693:[C5H10-H]+;71.0851:[C5H10]+H+;81.0695:[C6H10-H]+;83.0853:[C6H12-H]+;85.0649:[C5H9O]+;85.1:[C6H12]+H+;95.0853:[C7H12-H]+;97.0649:[C6H11O-2H]+;97.1013:[C7H13]+;107.0859:[C8H12-H]+;109.1006:[C8H12]+H+;111.0791:[C7H11O]+;111.117:[C8H15]+;115.0759:[C6H11O2]+;121.1016:[C9H14-H]+;123.1161:[C9H14]+H+;125.0956:[C8H14O-H]+;135.1168:[C10H16-H]+;137.1333:[C10H16]+H+;139.1125:[C9H16O-H]+;153.1247:[C10H18O-H]+;163.1467:[C12H20-H]+;167.1432:[C11H19O]+;168.1466:[C11H19O]+H+;195.1756:[C13H22O]+H+;219.2099:[C16H26]+H+ UHFFFAOYSA HWTASHGUTKENEF 516.1703483535315 41.0375_109.5;55.0542_98.0;57.0698_249.8;67.0545_107.6;69.0693_288.2;71.0851_107.6;81.0695_365.0;83.0853_730.0;85.0649_109.5;85.1_98.0;95.0853_461.1;97.0649_345.8;97.1013_730.0;107.0859_230.5;109.1006_269.0;111.0791_123.0;111.117_441.9;115.0759_90.3;121.1016_441.9;123.1161_140.2;125.0956_138.3;135.1168_557.1;137.1333_94.1;139.1125_230.5;153.1247_115.3;163.1467_288.2;167.1432_113.3;168.1466_76.8;195.1756_94.1;219.2099_537.9 30 45 1352 1352_CNP0429710 0.8158931499642225 0.740601428746676 InChI=1S/C16H30O2/c1-14(2,17)12-7-10-15(3)8-6-9-16(4,18-5)13(15)11-12/h12-13,17H,6-11H2,1-5H3 708.0;1044.0;1144.0;1156.0;1044.0;1144.0;1156.0;1044.0;796.0;1144.0;1244.0;1044.0;1244.0;1056.0;1156.0;1044.0;1492.0;1144.0;1156.0;1044.0;1044.0;1156.0;1044.0;796.0;1156.0;796.0;708.0;796.0;696.0;1156.0;348.0 2 41.0375:[C]([C])[C];55.0542:[C]([C])[C][C];57.0698:[C]([C])[C][C];67.0545:[C]([C])[C]([C])[C];69.0693:[C]([C])[C]([C])[C];71.0851:[C]([C])[C]([C])[C];81.0695:[C]([C])([C])[C]([C])[C];83.0853:[C]([C])[C]([C])[C][C];85.0649:[C]([C])[C]([C])O[C];85.1:[C]([C])[C]([C])[C][C];93.0708:[C]1[C][C][C][C][C]1[C];95.0853:[C]1[C][C][C][C][C]1[C];97.0649:[C][C][C]([C])[C]([C])[O];97.1013:[C][C][C]([C])[C]([C])[C];107.0859:[C]1[C][C][C]([C])[C][C]1[C];109.1006:[C]1[C][C][C][C]C1([C])[C];111.0791:[C]([C])([C])[C][C]([C])O[C];111.117:[C]1[C][C][C][C]C1([C])[C];121.1016:[C]1[C][C][C]([C])[C]C1([C])[C];123.1161:[C]([C])C1([C])[C][C][C][C][C]1;125.0956:[C]1[C][C]C([C])([C][C]1)O[C];135.1168:[C]1[C][C][C]([C])[C]([C])C1([C])[C];137.1333:[C]([C][C])C1([C])[C][C][C][C][C]1;139.1125:[C]1[C][C]C([C])([C][C]1[C])O[C];149.1317:[C]1[C][C]([C][C]C1([C])[C])[C]([C])[C];153.1247:[C]1[C][C]C([C])([C]C1([C])[C])O[C];163.1467:[C]1[C][C][C]([C])[C]2[C][C][C][C]C12[C];167.1432:[C]1[C][C]([C][C]C1([C])[C])C([C])([C])[O];168.1466:[C]1[C][C]([C][C]C1([C])[C])C([C])([C])[O];177.1628:[C]([C][C])C1([C])[C][C][C]([C][C]1)[C]([C])[C];195.1756:[C]1[C][C]C([C])([C]2[C][C][C][C]C12[C])O[C] 254.2245802 CNP0313496 C16H30O2 41.0375:[C3H5]+;55.0542:[C4H7]+;57.0698:[C4H7+H]+H+;67.0545:[C5H8-H]+;69.0693:[C5H9]+;71.0851:[C5H9+H]+H+;81.0695:[C6H10-H]+;83.0853:[C6H11]+;85.0649:[C5H10O-H]+;85.1:[C6H11+H]+H+;93.0708:[C7H11-2H]+;95.0853:[C7H11]+;97.0649:[C6H11O-2H]+;97.1013:[C7H12]+H+;107.0859:[C8H12-H]+;109.1006:[C8H13]+;111.0791:[C7H12O-H]+;111.117:[C8H13+H]+H+;121.1016:[C9H14-H]+;123.1161:[C9H15]+;125.0956:[C8H13O]+;135.1168:[C10H16-H]+;137.1333:[C10H17]+;139.1125:[C9H16O-H]+;149.1317:[C11H18-H]+;153.1247:[C10H18O-H]+;163.1467:[C12H19]+;167.1432:[C11H20O-H]+;168.1466:[C11H20O]+;177.1628:[C13H22-H]+;195.1756:[C13H23O]+ UHFFFAOYSA HGKRVDDOQIUQDS 498.9290421307913 41.0375_109.5;55.0542_98.0;57.0698_249.8;67.0545_107.6;69.0693_288.2;71.0851_107.6;81.0695_365.0;83.0853_730.0;85.0649_109.5;85.1_98.0;93.0708_422.7;95.0853_461.1;97.0649_345.8;97.1013_730.0;107.0859_230.5;109.1006_269.0;111.0791_123.0;111.117_441.9;121.1016_441.9;123.1161_140.2;125.0956_138.3;135.1168_557.1;137.1333_94.1;139.1125_230.5;149.1317_422.7;153.1247_115.3;163.1467_288.2;167.1432_113.3;168.1466_76.8;177.1628_153.7;195.1756_94.1 31 45 1352 1352_CNP0313496 0.8017577680475934 0.7344250336895563 InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2H,1,3-15H2,(H,17,18) 348.0;348.0;448.0;896.0;348.0;448.0;896.0;348.0;808.0;448.0;348.0;908.0;896.0;708.0;348.0;896.0;708.0;348.0;348.0;896.0;708.0;896.0;708.0;708.0;708.0;708.0;708.0;1103.0 2 41.0375:[C](=[C])[C];55.0542:[C](=[C])[C][C];57.0698:[C](=[C])[C][C];67.0545:[C]([C])[C][C][C];69.0693:[C](=[C])[C][C][C];71.0851:[C](=[C])[C][C][C];81.0695:[C]([C])[C][C][C][C];83.0853:[C](=[C])[C][C][C][C];85.0649:[C]([C])[C][C][C]=O;85.1:[C](=[C])[C][C][C][C];87.0452:[C]([C])[C]C(=O)[O];95.0488:[C]([C])[C][C][C][C]=O;95.0853:[C]([C])[C][C][C][C][C];97.0649:[C]([C])[C][C][C][C]=O;97.1013:[C](=[C])[C][C][C][C][C];109.1006:[C]([C])[C][C][C][C][C][C];111.0791:[C]([C])[C][C][C][C][C]=O;111.117:[C](=[C])[C][C][C][C][C][C];115.0759:[C]([C])[C][C][C]C(=O)[O];123.1161:[C]([C])[C][C][C][C][C][C][C];125.0956:[C]([C])[C][C][C][C][C][C]=O;137.1333:[C]([C])[C][C][C][C][C][C][C][C];139.1125:[C]([C])[C][C][C][C][C][C][C]=O;153.1247:[C]([C])[C][C][C][C][C][C][C][C]=O;167.1432:[C]([C])[C][C][C][C][C][C][C][C][C]=O;168.1466:[C]([C])[C][C][C][C][C][C][C][C][C]=O;195.1756:[C]([C])[C][C][C][C][C][C][C][C][C][C][C]=O;219.2099:[C](=[C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C] 254.2245802 CNP0402177 C16H30O2 41.0375:[C3H5]+;55.0542:[C4H7]+;57.0698:[C4H7+H]+H+;67.0545:[C5H9-2H]+;69.0693:[C5H9]+;71.0851:[C5H9+H]+H+;81.0695:[C6H11-2H]+;83.0853:[C6H11]+;85.0649:[C5H7O+H]+H+;85.1:[C6H11+H]+H+;87.0452:[C4H7O2]+;95.0488:[C6H9O-2H]+;95.0853:[C7H13-2H]+;97.0649:[C6H9O]+;97.1013:[C7H13]+;109.1006:[C8H15-2H]+;111.0791:[C7H11O]+;111.117:[C8H15]+;115.0759:[C6H11O2]+;123.1161:[C9H17-2H]+;125.0956:[C8H13O]+;137.1333:[C10H19-2H]+;139.1125:[C9H15O]+;153.1247:[C10H17O]+;167.1432:[C11H19O]+;168.1466:[C11H19O]+H+;195.1756:[C13H23O]+;219.2099:[C16H27]+ UHFFFAOYSA HVODZEXFHPAFHB 494.76812270766095 41.0375_109.5;55.0542_98.0;57.0698_249.8;67.0545_107.6;69.0693_288.2;71.0851_107.6;81.0695_365.0;83.0853_730.0;85.0649_109.5;85.1_98.0;87.0452_151.8;95.0488_86.5;95.0853_461.1;97.0649_345.8;97.1013_730.0;109.1006_269.0;111.0791_123.0;111.117_441.9;115.0759_90.3;123.1161_140.2;125.0956_138.3;137.1333_94.1;139.1125_230.5;153.1247_115.3;167.1432_113.3;168.1466_76.8;195.1756_94.1;219.2099_537.9 28 45 1352 1352_CNP0402177 0.8840775271533093 0.681329165088085 InChI=1S/C16H30O2/c17-16(18)14-10-4-2-1-3-7-11-15-12-8-5-6-9-13-15/h15H,1-14H2,(H,17,18) 696.0;696.0;696.0;896.0;696.0;696.0;896.0;696.0;808.0;696.0;348.0;908.0;896.0;708.0;348.0;896.0;708.0;348.0;348.0;1144.0;708.0;1144.0;708.0;1056.0;1056.0;1156.0;1056.0;1103.0 2 41.0375:[C]([C])[C];55.0542:[C]([C])[C][C];57.0698:[C]([C])[C][C];67.0545:[C]([C])[C][C][C];69.0693:[C]([C])[C][C][C];71.0851:[C]([C][C])[C][C];81.0695:[C]([C][C])[C][C][C];83.0853:[C]([C][C])[C][C][C];85.0649:[C]([C])[C][C][C]=O;85.1:[C]([C][C][C])[C][C];87.0452:[C]([C])[C]C(=O)[O];95.0488:[C]([C])[C][C][C][C]=O;95.0853:[C]([C][C][C])[C][C][C];97.0649:[C]([C])[C][C][C][C]=O;97.1013:[C]1[C][C][C][C][C][C]1;109.1006:[C]([C][C][C][C])[C][C][C];111.0791:[C]([C][C])[C][C][C][C]=O;111.117:[C]1[C][C][C][C]([C])[C][C]1;115.0759:[C]([C])[C][C][C]C(=O)[O];123.1161:[C]([C][C][C][C][C])[C][C][C];125.0956:[C]([C][C][C])[C][C][C][C]=O;137.1333:[C]([C][C][C][C][C][C])[C][C][C];139.1125:[C]([C][C][C][C])[C][C][C][C]=O;153.1247:[C]([C][C][C][C][C])[C][C][C][C]=O;167.1432:[C]([C][C][C][C][C][C])[C][C][C][C]=O;168.1466:[C]([C][C][C][C][C][C])[C][C][C][C]=O;195.1756:[C]([C][C][C][C][C][C][C][C])[C][C][C][C]=O;219.2099:[C]([C][C][C][C][C]1[C][C][C][C][C][C]1)[C][C][C][C] 254.2245802 CNP0195419 C16H30O2 41.0375:[C3H5]+;55.0542:[C4H7]+;57.0698:[C4H8]+H+;67.0545:[C5H9-2H]+;69.0693:[C5H9]+;71.0851:[C5H10]+H+;81.0695:[C6H11-2H]+;83.0853:[C6H11]+;85.0649:[C5H7O+H]+H+;85.1:[C6H12]+H+;87.0452:[C4H7O2]+;95.0488:[C6H9O-2H]+;95.0853:[C7H13-2H]+;97.0649:[C6H9O]+;97.1013:[C7H13]+;109.1006:[C8H15-2H]+;111.0791:[C7H11O]+;111.117:[C8H15]+;115.0759:[C6H11O2]+;123.1161:[C9H16-H]+;125.0956:[C8H13O]+;137.1333:[C10H18-H]+;139.1125:[C9H15O]+;153.1247:[C10H16O]+H+;167.1432:[C11H18O]+H+;168.1466:[C11H18O+H]+H+;195.1756:[C13H22O]+H+;219.2099:[C16H27]+ UHFFFAOYSA UQBKDOGXRBMFLK 458.9984497983535 41.0375_109.5;55.0542_98.0;57.0698_249.8;67.0545_107.6;69.0693_288.2;71.0851_107.6;81.0695_365.0;83.0853_730.0;85.0649_109.5;85.1_98.0;87.0452_151.8;95.0488_86.5;95.0853_461.1;97.0649_345.8;97.1013_730.0;109.1006_269.0;111.0791_123.0;111.117_441.9;115.0759_90.3;123.1161_140.2;125.0956_138.3;137.1333_94.1;139.1125_230.5;153.1247_115.3;167.1432_113.3;168.1466_76.8;195.1756_94.1;219.2099_537.9 28 45 1352 1352_CNP0195419 0.8994464697770306 0.5949891271398676 InChI=1S/C16H30O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16(17)18-4-2/h7-8H,3-6,9-15H2,1-2H3 696.0;696.0;348.0;796.0;696.0;612.0;796.0;348.0;708.0;448.0;348.0;796.0;808.0;348.0;796.0;808.0;348.0;348.0;796.0;808.0;796.0;972.0;708.0;708.0;808.0;708.0 2 41.0375:[C]([C])=[C];55.0542:[C]([C])[C]=[C];57.0698:[C]([C])[C][C];67.0545:[C]([C])[C][C]=[C];69.0693:[C]([C])[C][C]=[C];71.0851:[C]([C])[C][C][C];81.0695:[C]([C])[C][C]=[C][C];83.0853:[C]([C])[C][C][C]=[C];85.0649:[C]([C])[C][C][C]=O;85.1:[C]([C])[C][C][C]=[C];87.0452:[C]([C])OC([C])=O;95.0853:[C]([C])[C][C]=[C][C][C];97.0649:[C]([C])[C][C][C][C]=O;97.1013:[C]([C])[C][C][C]=[C][C];109.1006:[C]([C])[C][C]=[C][C][C][C];111.0791:[C]([C])[C][C][C][C][C]=O;111.117:[C]([C])[C][C][C]=[C][C][C];115.0759:[C]([C])OC([C][C][C])=O;123.1161:[C]([C])[C][C]=[C][C][C][C][C];125.0956:[C]([C])[C][C][C][C][C][C]=O;137.1333:[C]([C])[C][C]=[C][C][C][C][C][C];139.1125:[C]([C])[C][C][C][C][C][C][C]=O;153.1247:[C](=[C])[C][C][C][C][C][C][C][C]=O;167.1432:[C]([C])=[C][C][C][C][C][C][C][C][C]=O;168.1466:[C]([C])=[C][C][C][C][C][C][C][C][C]=O;195.1756:[C]([C])[C][C]=[C][C][C][C][C][C][C][C][C]=O 254.2245802 CNP0272144 C16H30O2 41.0375:[C3H4]+H+;55.0542:[C4H6]+H+;57.0698:[C4H9]+;67.0545:[C5H8-H]+;69.0693:[C5H8]+H+;71.0851:[C5H10]+H+;81.0695:[C6H10-H]+;83.0853:[C6H11]+;85.0649:[C5H8O]+H+;85.1:[C6H11+H]+H+;87.0452:[C4H7O2]+;95.0853:[C7H12-H]+;97.0649:[C6H10O-H]+;97.1013:[C7H13]+;109.1006:[C8H14-H]+;111.0791:[C7H12O-H]+;111.117:[C8H15]+;115.0759:[C6H11O2]+;123.1161:[C9H16-H]+;125.0956:[C8H14O-H]+;137.1333:[C10H18-H]+;139.1125:[C9H15O]+;153.1247:[C10H16O]+H+;167.1432:[C11H18O]+H+;168.1466:[C11H18O+H]+H+;195.1756:[C13H22O]+H+ UHFFFAOYSA SVEDZEIUAKXCCX 400.8328147361302 41.0375_109.5;55.0542_98.0;57.0698_249.8;67.0545_107.6;69.0693_288.2;71.0851_107.6;81.0695_365.0;83.0853_730.0;85.0649_109.5;85.1_98.0;87.0452_151.8;95.0853_461.1;97.0649_345.8;97.1013_730.0;109.1006_269.0;111.0791_123.0;111.117_441.9;115.0759_90.3;123.1161_140.2;125.0956_138.3;137.1333_94.1;139.1125_230.5;153.1247_115.3;167.1432_113.3;168.1466_76.8;195.1756_94.1 26 45 1352 1352_CNP0272144 0.8683140842879589 0.5898320150593173 InChI=1S/C16H30O2/c1-7-11(3)9-13(5)16(18)14(6)10-12(4)15(17)8-2/h10-11,13-14,16,18H,7-9H2,1-6H3 696.0;796.0;348.0;796.0;696.0;348.0;1291.0;1091.0;796.0;612.0;696.0;796.0;348.0;1291.0;808.0;696.0;708.0;348.0;908.0;796.0;1160.0;796.0;696.0;908.0;1203.0 2 41.0375:[C]([C])=[C];55.0542:[C]([C])([C])[C];57.0698:[C]([C])[C][C];67.0545:[C]([C])=[C][C][C];69.0693:[C]([C])=[C][C][C];71.0851:[C]([C])[C]([C])[C];79.0537:[C]([C])[C]C([C])=[C];81.0695:[C]([C])[C]C([C])=[C];83.0853:[C]([C])([C])[C][C][C];85.0649:[C]([C])C([C][C])=O;85.1:[C]([C])([C])[C][C][C];95.0488:C([C])(=[C][C][C])[C]=O;97.0649:[C]([C])C(C([C])=[C])=O;107.0859:[C]([C])[C]C([C])=[C][C][C];109.1006:[C]([C])[C]([C])[C][C]([C])[C];111.0791:C([C])(=[C][C][C])C([C])=O;111.117:[C]([C])[C]([C])[C][C]([C])[C];125.0956:[C]([C])C(C([C])=[C][C][C])=O;137.1333:[C]([C])[C]([C])[C][C]([C])[C][C][C];139.1125:[C]([C])=[C][C]([C])[C]([C]([C])[C])[O];153.1247:[C]([C])([C])[C][C]([C])[C]([C]([C])[C])[O];167.1432:[C]([C])[C][C]([C])[C]([C]([C])[C]=[C][C])[O];168.1466:[C]([C])[C][C]([C])[C]([C]([C])[C]=[C][C])[O];177.1628:[C]([C])[C]([C])[C][C]([C])[C][C]([C])[C]=[C][C];219.2099:[C]([C])[C]([C])[C][C]([C])[C][C]([C])[C]=C([C])[C][C][C] 254.2245802 CNP0332192 C16H30O2 41.0375:[C3H4]+H+;55.0542:[C4H8-H]+;57.0698:[C4H9]+;67.0545:[C5H8-H]+;69.0693:[C5H8]+H+;71.0851:[C5H11]+;79.0537:[C6H9-2H]+;81.0695:[C6H9]+;83.0853:[C6H12-H]+;85.0649:[C5H8O]+H+;85.1:[C6H12]+H+;95.0488:[C6H8O-H]+;97.0649:[C6H9O]+;107.0859:[C8H13-2H]+;109.1006:[C8H14-H]+;111.0791:[C7H10O]+H+;111.117:[C8H14]+H+;125.0956:[C8H13O]+;137.1333:[C10H19-2H]+;139.1125:[C9H16O-H]+;153.1247:[C10H19O-2H]+;167.1432:[C11H20O-H]+;168.1466:[C11H20O]+;177.1628:[C13H23-2H]+;219.2099:[C16H28-H]+ UHFFFAOYSA FYSHMUOWDDFTQM 397.3585667929896 41.0375_109.5;55.0542_98.0;57.0698_249.8;67.0545_107.6;69.0693_288.2;71.0851_107.6;79.0537_119.1;81.0695_365.0;83.0853_730.0;85.0649_109.5;85.1_98.0;95.0488_86.5;97.0649_345.8;107.0859_230.5;109.1006_269.0;111.0791_123.0;111.117_441.9;125.0956_138.3;137.1333_94.1;139.1125_230.5;153.1247_115.3;167.1432_113.3;168.1466_76.8;177.1628_153.7;219.2099_537.9 25 45 1352 1352_CNP0332192 0.7228262035442103 0.5769073849471008 InChI=1S/C16H30O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18-2/h8-9H,3-7,10-15H2,1-2H3 696.0;696.0;348.0;796.0;696.0;348.0;796.0;696.0;808.0;348.0;348.0;908.0;796.0;708.0;696.0;796.0;708.0;348.0;348.0;796.0;972.0;796.0;808.0;808.0;808.0;908.0;808.0 2 41.0375:[C]([C])=[C];55.0542:[C]([C])[C]=[C];57.0698:[C]([C])[C][C];67.0545:[C]([C])[C][C]=[C];69.0693:[C]([C])[C][C]=[C];71.0851:[C]([C])[C][C][C];81.0695:[C]([C])[C][C][C]=[C];83.0853:[C]([C])[C][C][C]=[C];85.0649:[C]([C])[C][C][C]=O;85.1:[C]([C])[C][C][C][C];87.0452:[C]([C])C(=O)O[C];95.0488:[C]([C])[C][C][C][C]=O;95.0853:[C]([C])[C][C][C][C]=[C];97.0649:[C]([C])[C][C][C][C]=O;97.1013:[C]([C])[C][C][C][C]=[C];109.1006:[C]([C])[C][C][C][C]=[C][C];111.0791:[C]([C])[C][C][C][C][C]=O;111.117:[C]([C])[C][C][C][C][C]=[C];115.0759:[C]([C])[C][C]C(=O)O[C];123.1161:[C]([C])[C][C][C][C]=[C][C][C];125.0956:[C]([C])[C][C][C][C][C][C]=O;137.1333:[C]([C])[C][C][C][C]=[C][C][C][C];139.1125:[C](=[C])[C][C][C][C][C][C][C]=O;153.1247:[C]([C])=[C][C][C][C][C][C][C][C]=O;167.1432:[C]([C])[C]=[C][C][C][C][C][C][C][C]=O;168.1466:[C]([C])[C]=[C][C][C][C][C][C][C][C]=O;195.1756:[C]([C])[C][C][C]=[C][C][C][C][C][C][C][C]=O 254.2245802 CNP0367708 C16H30O2 41.0375:[C3H4]+H+;55.0542:[C4H6]+H+;57.0698:[C4H9]+;67.0545:[C5H8-H]+;69.0693:[C5H8]+H+;71.0851:[C5H11]+;81.0695:[C6H10-H]+;83.0853:[C6H10]+H+;85.0649:[C5H7O+H]+H+;85.1:[C6H13]+;87.0452:[C4H7O2]+;95.0488:[C6H9O-2H]+;95.0853:[C7H12-H]+;97.0649:[C6H9O]+;97.1013:[C7H12]+H+;109.1006:[C8H14-H]+;111.0791:[C7H11O]+;111.117:[C8H15]+;115.0759:[C6H11O2]+;123.1161:[C9H16-H]+;125.0956:[C8H12O]+H+;137.1333:[C10H18-H]+;139.1125:[C9H13O+H]+H+;153.1247:[C10H15O+H]+H+;167.1432:[C11H17O+H]+H+;168.1466:[C11H17O+2H]+H+;195.1756:[C13H21O+H]+H+ UHFFFAOYSA MRBKPSJRLSTYOZ 388.6514902583201 41.0375_109.5;55.0542_98.0;57.0698_249.8;67.0545_107.6;69.0693_288.2;71.0851_107.6;81.0695_365.0;83.0853_730.0;85.0649_109.5;85.1_98.0;87.0452_151.8;95.0488_86.5;95.0853_461.1;97.0649_345.8;97.1013_730.0;109.1006_269.0;111.0791_123.0;111.117_441.9;115.0759_90.3;123.1161_140.2;125.0956_138.3;137.1333_94.1;139.1125_230.5;153.1247_115.3;167.1432_113.3;168.1466_76.8;195.1756_94.1 27 45 1352 1352_CNP0367708 0.8636220836562838 0.5752762495893253 InChI=1S/C16H30O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16(17)18-4-2/h11-12H,3-10,13-15H2,1-2H3 696.0;696.0;348.0;796.0;696.0;348.0;796.0;696.0;1072.0;348.0;348.0;808.0;796.0;708.0;696.0;796.0;708.0;696.0;348.0;796.0;708.0;796.0;708.0;708.0;708.0;808.0;708.0 2 41.0375:[C]([C])=[C];55.0542:[C]([C])[C]=[C];57.0698:[C]([C])[C][C];67.0545:[C]([C])[C][C]=[C];69.0693:[C]([C])[C][C]=[C];71.0851:[C]([C])[C][C][C];81.0695:[C]([C])[C][C][C]=[C];83.0853:[C]([C])[C][C][C]=[C];85.0649:[C]([C])[C][C][C]=O;85.1:[C]([C])[C][C][C][C];87.0452:[C]([C])OC([C])=O;95.0488:[C](=[C])[C][C][C][C]=O;95.0853:[C]([C])[C][C][C][C]=[C];97.0649:[C](=[C])[C][C][C][C]=O;97.1013:[C]([C])[C][C][C][C]=[C];109.1006:[C]([C])[C][C][C][C][C]=[C];111.0791:[C]([C])=[C][C][C][C][C]=O;111.117:[C]([C])[C][C][C][C][C]=[C];115.0759:[C]([C])OC([C][C][C])=O;123.1161:[C]([C])[C][C][C][C][C][C]=[C];125.0956:[C]([C])[C]=[C][C][C][C][C]=O;137.1333:[C]([C])[C][C][C][C][C][C]=[C][C];139.1125:[C]([C])[C][C]=[C][C][C][C][C]=O;153.1247:[C]([C])[C][C][C]=[C][C][C][C][C]=O;167.1432:[C]([C])[C][C][C][C]=[C][C][C][C][C]=O;168.1466:[C]([C])[C][C][C][C]=[C][C][C][C][C]=O;195.1756:[C]([C])[C][C][C][C][C][C]=[C][C][C][C][C]=O 254.2245802 CNP0208913 C16H30O2 41.0375:[C3H4]+H+;55.0542:[C4H6]+H+;57.0698:[C4H9]+;67.0545:[C5H8-H]+;69.0693:[C5H8]+H+;71.0851:[C5H11]+;81.0695:[C6H10-H]+;83.0853:[C6H10]+H+;85.0649:[C5H7O+H]+H+;85.1:[C6H13]+;87.0452:[C4H7O2]+;95.0488:[C6H8O-H]+;95.0853:[C7H12-H]+;97.0649:[C6H8O]+H+;97.1013:[C7H12]+H+;109.1006:[C8H14-H]+;111.0791:[C7H10O]+H+;111.117:[C8H14]+H+;115.0759:[C6H11O2]+;123.1161:[C9H16-H]+;125.0956:[C8H12O]+H+;137.1333:[C10H18-H]+;139.1125:[C9H14O]+H+;153.1247:[C10H16O]+H+;167.1432:[C11H18O]+H+;168.1466:[C11H18O+H]+H+;195.1756:[C13H22O]+H+ UHFFFAOYSA KGZMFHROPZCEME 387.5526255113025 41.0375_109.5;55.0542_98.0;57.0698_249.8;67.0545_107.6;69.0693_288.2;71.0851_107.6;81.0695_365.0;83.0853_730.0;85.0649_109.5;85.1_98.0;87.0452_151.8;95.0488_86.5;95.0853_461.1;97.0649_345.8;97.1013_730.0;109.1006_269.0;111.0791_123.0;111.117_441.9;115.0759_90.3;123.1161_140.2;125.0956_138.3;137.1333_94.1;139.1125_230.5;153.1247_115.3;167.1432_113.3;168.1466_76.8;195.1756_94.1 27 45 1352 1352_CNP0208913 0.7307506122428293 0.5745454204814232 InChI=1S/C16H30O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-16(2)17/h6-7H,3-5,8-15H2,1-2H3 696.0;696.0;348.0;796.0;696.0;612.0;796.0;348.0;808.0;448.0;348.0;796.0;1291.0;348.0;796.0;1291.0;348.0;348.0;796.0;1291.0;796.0;1172.0;808.0;808.0;708.0;808.0 2 41.0375:[C]([C])=[C];55.0542:[C]([C])[C]=[C];57.0698:[C]([C])[C][C];67.0545:[C]([C])[C][C]=[C];69.0693:[C]([C])[C][C]=[C];71.0851:[C]([C])[C][C][C];81.0695:[C]([C])[C][C]=[C][C];83.0853:[C]([C])[C][C][C]=[C];85.0649:[C]([C])[C][C][C][O];85.1:[C]([C])[C][C][C]=[C];87.0452:[C]([C])OC([C])=O;95.0853:[C]([C])[C][C]=[C][C][C];97.0649:[C]([C])[C][C]O[C][C];97.1013:[C]([C])[C][C][C]=[C][C];109.1006:[C]([C])[C][C]=[C][C][C][C];111.0791:[C]([C])[C][C][C]O[C][C];111.117:[C]([C])[C][C][C]=[C][C][C];115.0759:[C]([C])[C][C]OC([C])=O;123.1161:[C]([C])[C][C]=[C][C][C][C][C];125.0956:[C]([C])[C][C][C][C]O[C][C];137.1333:[C]([C])[C][C]=[C][C][C][C][C][C];139.1125:[C]([C])[C][C][C][C][C][C][C][O];153.1247:[C](=[C])[C][C][C][C][C][C][C][C][O];167.1432:[C]([C])=[C][C][C][C][C][C][C][C][C][O];168.1466:[C]([C])=[C][C][C][C][C][C][C][C][C][O];195.1756:[C]([C])[C][C]=[C][C][C][C][C][C][C][C][C][O] 254.2245802 CNP0323196 C16H30O2 41.0375:[C3H4]+H+;55.0542:[C4H6]+H+;57.0698:[C4H9]+;67.0545:[C5H8-H]+;69.0693:[C5H8]+H+;71.0851:[C5H10]+H+;81.0695:[C6H10-H]+;83.0853:[C6H11]+;85.0649:[C5H10O-H]+;85.1:[C6H11+H]+H+;87.0452:[C4H7O2]+;95.0853:[C7H12-H]+;97.0649:[C6H11O-2H]+;97.1013:[C7H13]+;109.1006:[C8H14-H]+;111.0791:[C7H13O-2H]+;111.117:[C8H15]+;115.0759:[C6H11O2]+;123.1161:[C9H16-H]+;125.0956:[C8H15O-2H]+;137.1333:[C10H18-H]+;139.1125:[C9H17O-2H]+;153.1247:[C10H18O-H]+;167.1432:[C11H20O-H]+;168.1466:[C11H20O]+;195.1756:[C13H24O-H]+ UHFFFAOYSA XXPBOEBNDHAAQH 387.0602798951402 41.0375_109.5;55.0542_98.0;57.0698_249.8;67.0545_107.6;69.0693_288.2;71.0851_107.6;81.0695_365.0;83.0853_730.0;85.0649_109.5;85.1_98.0;87.0452_151.8;95.0853_461.1;97.0649_345.8;97.1013_730.0;109.1006_269.0;111.0791_123.0;111.117_441.9;115.0759_90.3;123.1161_140.2;125.0956_138.3;137.1333_94.1;139.1125_230.5;153.1247_115.3;167.1432_113.3;168.1466_76.8;195.1756_94.1 26 45 1352 1352_CNP0323196 0.7641884551154057 0.5719621620939247 InChI=1S/C16H30O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-16(2)17/h5-6H,3-4,7-15H2,1-2H3 696.0;696.0;612.0;796.0;348.0;448.0;796.0;348.0;808.0;448.0;348.0;796.0;1291.0;348.0;796.0;1291.0;348.0;348.0;796.0;1291.0;796.0;1291.0;1172.0;808.0;708.0;808.0 2 41.0375:[C]([C])=[C];55.0542:[C]([C])[C]=[C];57.0698:[C]([C])[C][C];67.0545:[C]([C])[C]=[C][C];69.0693:[C]([C])[C][C]=[C];71.0851:[C]([C])[C][C]=[C];81.0695:[C]([C])[C]=[C][C][C];83.0853:[C]([C])[C][C]=[C][C];85.0649:[C]([C])[C][C][C][O];85.1:[C]([C])[C][C]=[C][C];87.0452:[C]([C])OC([C])=O;95.0853:[C]([C])[C]=[C][C][C][C];97.0649:[C]([C])[C][C]O[C][C];97.1013:[C]([C])[C][C]=[C][C][C];109.1006:[C]([C])[C]=[C][C][C][C][C];111.0791:[C]([C])[C][C][C]O[C][C];111.117:[C]([C])[C][C]=[C][C][C][C];115.0759:[C]([C])[C][C]OC([C])=O;123.1161:[C]([C])[C]=[C][C][C][C][C][C];125.0956:[C]([C])[C][C][C][C]O[C][C];137.1333:[C]([C])[C]=[C][C][C][C][C][C][C];139.1125:[C]([C])[C][C][C][C][C]O[C][C];153.1247:[C]([C])[C][C][C][C][C][C][C][C][O];167.1432:[C](=[C])[C][C][C][C][C][C][C][C][C][O];168.1466:[C](=[C])[C][C][C][C][C][C][C][C][C][O];195.1756:[C]([C])[C]=[C][C][C][C][C][C][C][C][C][C][O] 254.2245802 CNP0105547 C16H30O2 41.0375:[C3H4]+H+;55.0542:[C4H6]+H+;57.0698:[C4H8]+H+;67.0545:[C5H8-H]+;69.0693:[C5H9]+;71.0851:[C5H9+H]+H+;81.0695:[C6H10-H]+;83.0853:[C6H11]+;85.0649:[C5H10O-H]+;85.1:[C6H11+H]+H+;87.0452:[C4H7O2]+;95.0853:[C7H12-H]+;97.0649:[C6H11O-2H]+;97.1013:[C7H13]+;109.1006:[C8H14-H]+;111.0791:[C7H13O-2H]+;111.117:[C8H15]+;115.0759:[C6H11O2]+;123.1161:[C9H16-H]+;125.0956:[C8H15O-2H]+;137.1333:[C10H18-H]+;139.1125:[C9H17O-2H]+;153.1247:[C10H19O-2H]+;167.1432:[C11H20O-H]+;168.1466:[C11H20O]+;195.1756:[C13H24O-H]+ UHFFFAOYSA LAXUVNVWTBEWKE 385.3199880420282 41.0375_109.5;55.0542_98.0;57.0698_249.8;67.0545_107.6;69.0693_288.2;71.0851_107.6;81.0695_365.0;83.0853_730.0;85.0649_109.5;85.1_98.0;87.0452_151.8;95.0853_461.1;97.0649_345.8;97.1013_730.0;109.1006_269.0;111.0791_123.0;111.117_441.9;115.0759_90.3;123.1161_140.2;125.0956_138.3;137.1333_94.1;139.1125_230.5;153.1247_115.3;167.1432_113.3;168.1466_76.8;195.1756_94.1 26 45 1352 1352_CNP0105547 0.763115899954646 0.5708758814954946 InChI=1S/C16H30O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16(17)18-4-2/h12-13H,3-11,14-15H2,1-2H3 696.0;696.0;348.0;796.0;696.0;348.0;796.0;696.0;908.0;348.0;348.0;808.0;796.0;708.0;696.0;796.0;708.0;696.0;612.0;796.0;708.0;796.0;708.0;708.0;708.0;808.0;708.0 2 41.0375:[C]([C])=[C];55.0542:[C]([C])[C]=[C];57.0698:[C]([C])[C][C];67.0545:[C]([C])[C][C]=[C];69.0693:[C]([C])[C][C]=[C];71.0851:[C]([C])[C][C][C];81.0695:[C]([C])[C][C][C]=[C];83.0853:[C]([C])[C][C][C]=[C];85.0649:[C](=[C])[C][C][C]=O;85.1:[C]([C])[C][C][C][C];87.0452:[C]([C])OC([C])=O;95.0488:[C]([C])=[C][C][C][C]=O;95.0853:[C]([C])[C][C][C][C]=[C];97.0649:[C]([C])=[C][C][C][C]=O;97.1013:[C]([C])[C][C][C][C]=[C];109.1006:[C]([C])[C][C][C][C][C]=[C];111.0791:[C]([C])[C]=[C][C][C][C]=O;111.117:[C]([C])[C][C][C][C][C]=[C];115.0759:[C]([C])OC([C][C][C])=O;123.1161:[C]([C])[C][C][C][C][C][C]=[C];125.0956:[C]([C])[C][C]=[C][C][C][C]=O;137.1333:[C]([C])[C][C][C][C][C][C][C]=[C];139.1125:[C]([C])[C][C][C]=[C][C][C][C]=O;153.1247:[C]([C])[C][C][C][C]=[C][C][C][C]=O;167.1432:[C]([C])[C][C][C][C][C]=[C][C][C][C]=O;168.1466:[C]([C])[C][C][C][C][C]=[C][C][C][C]=O;195.1756:[C]([C])[C][C][C][C][C][C][C]=[C][C][C][C]=O 254.2245802 CNP0143800 C16H30O2 41.0375:[C3H4]+H+;55.0542:[C4H6]+H+;57.0698:[C4H9]+;67.0545:[C5H8-H]+;69.0693:[C5H8]+H+;71.0851:[C5H11]+;81.0695:[C6H10-H]+;83.0853:[C6H10]+H+;85.0649:[C5H6O+2H]+H+;85.1:[C6H13]+;87.0452:[C4H7O2]+;95.0488:[C6H8O-H]+;95.0853:[C7H12-H]+;97.0649:[C6H8O]+H+;97.1013:[C7H12]+H+;109.1006:[C8H14-H]+;111.0791:[C7H10O]+H+;111.117:[C8H14]+H+;115.0759:[C6H10O2]+H+;123.1161:[C9H16-H]+;125.0956:[C8H12O]+H+;137.1333:[C10H18-H]+;139.1125:[C9H14O]+H+;153.1247:[C10H16O]+H+;167.1432:[C11H18O]+H+;168.1466:[C11H18O+H]+H+;195.1756:[C13H22O]+H+ UHFFFAOYSA IQQBJPFABNIERI 384.5881815433868 41.0375_109.5;55.0542_98.0;57.0698_249.8;67.0545_107.6;69.0693_288.2;71.0851_107.6;81.0695_365.0;83.0853_730.0;85.0649_109.5;85.1_98.0;87.0452_151.8;95.0488_86.5;95.0853_461.1;97.0649_345.8;97.1013_730.0;109.1006_269.0;111.0791_123.0;111.117_441.9;115.0759_90.3;123.1161_140.2;125.0956_138.3;137.1333_94.1;139.1125_230.5;153.1247_115.3;167.1432_113.3;168.1466_76.8;195.1756_94.1 27 45 1352 1352_CNP0143800 0.6903105572511826 0.5704834268285348 InChI=1S/C16H30O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-16(2)17/h7-8H,3-6,9-15H2,1-2H3 696.0;696.0;348.0;796.0;696.0;348.0;796.0;696.0;808.0;612.0;348.0;796.0;1291.0;348.0;796.0;1291.0;348.0;348.0;796.0;1172.0;796.0;808.0;808.0;808.0;708.0;808.0 2 41.0375:[C]([C])=[C];55.0542:[C]([C])[C]=[C];57.0698:[C]([C])[C][C];67.0545:[C]([C])[C][C]=[C];69.0693:[C]([C])[C][C]=[C];71.0851:[C]([C])[C][C][C];81.0695:[C]([C])[C][C][C]=[C];83.0853:[C]([C])[C][C][C]=[C];85.0649:[C]([C])[C][C][C][O];85.1:[C]([C])[C][C][C][C];87.0452:[C]([C])OC([C])=O;95.0853:[C]([C])[C][C][C]=[C][C];97.0649:[C]([C])[C][C]O[C][C];97.1013:[C]([C])[C][C][C][C]=[C];109.1006:[C]([C])[C][C][C]=[C][C][C];111.0791:[C]([C])[C][C][C]O[C][C];111.117:[C]([C])[C][C][C][C]=[C][C];115.0759:[C]([C])[C][C]OC([C])=O;123.1161:[C]([C])[C][C][C]=[C][C][C][C];125.0956:[C]([C])[C][C][C][C][C][C][O];137.1333:[C]([C])[C][C][C]=[C][C][C][C][C];139.1125:[C](=[C])[C][C][C][C][C][C][C][O];153.1247:[C]([C])=[C][C][C][C][C][C][C][C][O];167.1432:[C]([C])[C]=[C][C][C][C][C][C][C][C][O];168.1466:[C]([C])[C]=[C][C][C][C][C][C][C][C][O];195.1756:[C]([C])[C][C][C]=[C][C][C][C][C][C][C][C][O] 254.2245802 CNP0165597 C16H30O2 41.0375:[C3H4]+H+;55.0542:[C4H6]+H+;57.0698:[C4H9]+;67.0545:[C5H8-H]+;69.0693:[C5H8]+H+;71.0851:[C5H11]+;81.0695:[C6H10-H]+;83.0853:[C6H10]+H+;85.0649:[C5H10O-H]+;85.1:[C6H12]+H+;87.0452:[C4H7O2]+;95.0853:[C7H12-H]+;97.0649:[C6H11O-2H]+;97.1013:[C7H13]+;109.1006:[C8H14-H]+;111.0791:[C7H13O-2H]+;111.117:[C8H15]+;115.0759:[C6H11O2]+;123.1161:[C9H16-H]+;125.0956:[C8H15O-2H]+;137.1333:[C10H18-H]+;139.1125:[C9H16O-H]+;153.1247:[C10H18O-H]+;167.1432:[C11H20O-H]+;168.1466:[C11H20O]+;195.1756:[C13H24O-H]+ UHFFFAOYSA VZGHIFSDFDWSOD 384.3237923274526 41.0375_109.5;55.0542_98.0;57.0698_249.8;67.0545_107.6;69.0693_288.2;71.0851_107.6;81.0695_365.0;83.0853_730.0;85.0649_109.5;85.1_98.0;87.0452_151.8;95.0853_461.1;97.0649_345.8;97.1013_730.0;109.1006_269.0;111.0791_123.0;111.117_441.9;115.0759_90.3;123.1161_140.2;125.0956_138.3;137.1333_94.1;139.1125_230.5;153.1247_115.3;167.1432_113.3;168.1466_76.8;195.1756_94.1 26 45 1352 1352_CNP0165597 0.7625019369271896 0.570246966123855 InChI=1S/C16H30O2/c1-4-5-6-7-8-9-10-12-15(2)13-11-14-16(17)18-3/h13H,4-12,14H2,1-3H3 696.0;696.0;348.0;796.0;696.0;348.0;796.0;696.0;1355.0;348.0;348.0;708.0;796.0;808.0;696.0;908.0;796.0;808.0;696.0;896.0;796.0;808.0;796.0;808.0;808.0;808.0;908.0;808.0 2 41.0375:[C]([C])=[C];55.0542:C([C])([C])=[C];57.0698:[C]([C])[C][C];67.0545:[C]([C])C([C])=[C];69.0693:[C]([C])C([C])=[C];71.0851:[C]([C])[C][C][C];81.0695:[C]([C])[C]C([C])=[C];83.0853:[C]([C])[C]C([C])=[C];85.0649:[C][C][C][C]O[C];85.1:[C]([C])[C][C][C][C];87.0452:[C]([C])C(=O)O[C];95.0488:[C]([C][C][C]=O)=[C][C];95.0853:[C]([C])[C][C]C([C])=[C];97.0649:[C]([C][C][C]=O)=[C][C];97.1013:[C]([C])[C][C]C([C])=[C];107.0485:[C]([C][C][C]=O)=C([C])[C];109.1006:[C]([C])[C][C][C]C([C])=[C];111.0791:[C]([C][C][C]=O)=C([C])[C];111.117:[C]([C])[C][C][C]C([C])=[C];115.0759:[C]([C][C]C(=O)O[C])=[C];123.1161:[C]([C])[C][C][C][C]C([C])=[C];125.0956:[C]([C])C([C])=[C][C][C][C]=O;137.1333:[C]([C])[C][C][C][C][C]C([C])=[C];139.1125:[C]([C])[C]C([C])=[C][C][C][C]=O;153.1247:[C]([C])[C][C]C([C])=[C][C][C][C]=O;167.1432:[C]([C])[C][C][C]C([C])=[C][C][C][C]=O;168.1466:[C]([C])[C][C][C]C([C])=[C][C][C][C]=O;195.1756:[C]([C])[C][C][C][C][C]C([C])=[C][C][C][C]=O 254.2245802 CNP0293138 C16H30O2 41.0375:[C3H4]+H+;55.0542:[C4H6]+H+;57.0698:[C4H9]+;67.0545:[C5H8-H]+;69.0693:[C5H8]+H+;71.0851:[C5H11]+;81.0695:[C6H10-H]+;83.0853:[C6H10]+H+;85.0649:[C5H8O]+H+;85.1:[C6H13]+;87.0452:[C4H7O2]+;95.0488:[C6H7O]+;95.0853:[C7H12-H]+;97.0649:[C6H7O+H]+H+;97.1013:[C7H12]+H+;107.0485:[C7H9O-2H]+;109.1006:[C8H14-H]+;111.0791:[C7H9O+H]+H+;111.117:[C8H14]+H+;115.0759:[C6H8O2+2H]+H+;123.1161:[C9H16-H]+;125.0956:[C8H11O+H]+H+;137.1333:[C10H18-H]+;139.1125:[C9H13O+H]+H+;153.1247:[C10H15O+H]+H+;167.1432:[C11H17O+H]+H+;168.1466:[C11H17O+2H]+H+;195.1756:[C13H21O+H]+H+ UHFFFAOYSA XUNSEKMKZUAZSC 384.1644932654901 41.0375_109.5;55.0542_98.0;57.0698_249.8;67.0545_107.6;69.0693_288.2;71.0851_107.6;81.0695_365.0;83.0853_730.0;85.0649_109.5;85.1_98.0;87.0452_151.8;95.0488_86.5;95.0853_461.1;97.0649_345.8;97.1013_730.0;107.0485_163.3;109.1006_269.0;111.0791_123.0;111.117_441.9;115.0759_90.3;123.1161_140.2;125.0956_138.3;137.1333_94.1;139.1125_230.5;153.1247_115.3;167.1432_113.3;168.1466_76.8;195.1756_94.1 28 45 1352 1352_CNP0293138 0.7080364708481306 0.5651522561142682 InChI=1S/C16H30O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-16(2)17/h3-4H,5-15H2,1-2H3 348.0;348.0;448.0;796.0;348.0;448.0;796.0;348.0;808.0;448.0;348.0;796.0;1291.0;348.0;796.0;1291.0;348.0;348.0;796.0;1291.0;796.0;1291.0;1291.0;1291.0;908.0;808.0 2 41.0375:[C]([C])=[C];55.0542:[C]([C])=[C][C];57.0698:[C]([C])=[C][C];67.0545:[C](=[C])[C][C][C];69.0693:[C]([C])=[C][C][C];71.0851:[C]([C])=[C][C][C];81.0695:[C](=[C])[C][C][C][C];83.0853:[C]([C])=[C][C][C][C];85.0649:[C]([C])[C][C][C][O];85.1:[C]([C])=[C][C][C][C];87.0452:[C]([C])OC([C])=O;95.0853:[C](=[C])[C][C][C][C][C];97.0649:[C]([C])[C][C]O[C][C];97.1013:[C]([C])=[C][C][C][C][C];109.1006:[C](=[C])[C][C][C][C][C][C];111.0791:[C]([C])[C][C][C]O[C][C];111.117:[C]([C])=[C][C][C][C][C][C];115.0759:[C]([C])[C][C]OC([C])=O;123.1161:[C](=[C])[C][C][C][C][C][C][C];125.0956:[C]([C])[C][C][C][C]O[C][C];137.1333:[C](=[C])[C][C][C][C][C][C][C][C];139.1125:[C]([C])[C][C][C][C][C]O[C][C];153.1247:[C]([C])[C][C][C][C][C][C]O[C][C];167.1432:[C]([C])[C][C][C][C][C][C][C]O[C][C];168.1466:[C]([C])[C][C][C][C][C][C][C][C][C][O];195.1756:[C](=[C])[C][C][C][C][C][C][C][C][C][C][C][O] 254.2245802 CNP0302921 C16H30O2 41.0375:[C3H5]+;55.0542:[C4H7]+;57.0698:[C4H7+H]+H+;67.0545:[C5H8-H]+;69.0693:[C5H9]+;71.0851:[C5H9+H]+H+;81.0695:[C6H10-H]+;83.0853:[C6H11]+;85.0649:[C5H10O-H]+;85.1:[C6H11+H]+H+;87.0452:[C4H7O2]+;95.0853:[C7H12-H]+;97.0649:[C6H11O-2H]+;97.1013:[C7H13]+;109.1006:[C8H14-H]+;111.0791:[C7H13O-2H]+;111.117:[C8H15]+;115.0759:[C6H11O2]+;123.1161:[C9H16-H]+;125.0956:[C8H15O-2H]+;137.1333:[C10H18-H]+;139.1125:[C9H17O-2H]+;153.1247:[C10H19O-2H]+;167.1432:[C11H21O-2H]+;168.1466:[C11H22O-2H]+;195.1756:[C13H24O-H]+ UHFFFAOYSA CRJBZFQLVNBSHX 380.7322844061055 41.0375_109.5;55.0542_98.0;57.0698_249.8;67.0545_107.6;69.0693_288.2;71.0851_107.6;81.0695_365.0;83.0853_730.0;85.0649_109.5;85.1_98.0;87.0452_151.8;95.0853_461.1;97.0649_345.8;97.1013_730.0;109.1006_269.0;111.0791_123.0;111.117_441.9;115.0759_90.3;123.1161_140.2;125.0956_138.3;137.1333_94.1;139.1125_230.5;153.1247_115.3;167.1432_113.3;168.1466_76.8;195.1756_94.1 26 45 1352 1352_CNP0302921 0.7602884631646931 0.5634769623825001 InChI=1S/C16H30O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-16(2)17/h4-5H,3,6-15H2,1-2H3 696.0;348.0;448.0;796.0;348.0;448.0;796.0;348.0;808.0;448.0;348.0;796.0;1291.0;348.0;796.0;1291.0;348.0;348.0;796.0;1291.0;796.0;1291.0;1291.0;1172.0;1072.0;808.0 2 41.0375:[C]([C])=[C];55.0542:[C]([C])[C]=[C];57.0698:[C]([C])[C]=[C];67.0545:[C]([C])=[C][C][C];69.0693:[C]([C])[C]=[C][C];71.0851:[C]([C])[C]=[C][C];81.0695:[C]([C])=[C][C][C][C];83.0853:[C]([C])[C]=[C][C][C];85.0649:[C]([C])[C][C][C][O];85.1:[C]([C])[C]=[C][C][C];87.0452:[C]([C])OC([C])=O;95.0853:[C]([C])=[C][C][C][C][C];97.0649:[C]([C])[C][C]O[C][C];97.1013:[C]([C])[C]=[C][C][C][C];109.1006:[C]([C])=[C][C][C][C][C][C];111.0791:[C]([C])[C][C][C]O[C][C];111.117:[C]([C])[C]=[C][C][C][C][C];115.0759:[C]([C])[C][C]OC([C])=O;123.1161:[C]([C])=[C][C][C][C][C][C][C];125.0956:[C]([C])[C][C][C][C]O[C][C];137.1333:[C]([C])=[C][C][C][C][C][C][C][C];139.1125:[C]([C])[C][C][C][C][C]O[C][C];153.1247:[C]([C])[C][C][C][C][C][C]O[C][C];167.1432:[C]([C])[C][C][C][C][C][C][C][C][C][O];168.1466:[C]([C])[C][C][C][C][C][C][C][C][C][O];195.1756:[C]([C])=[C][C][C][C][C][C][C][C][C][C][C][O] 254.2245802 CNP0286863 C16H30O2 41.0375:[C3H4]+H+;55.0542:[C4H7]+;57.0698:[C4H7+H]+H+;67.0545:[C5H8-H]+;69.0693:[C5H9]+;71.0851:[C5H9+H]+H+;81.0695:[C6H10-H]+;83.0853:[C6H11]+;85.0649:[C5H10O-H]+;85.1:[C6H11+H]+H+;87.0452:[C4H7O2]+;95.0853:[C7H12-H]+;97.0649:[C6H11O-2H]+;97.1013:[C7H13]+;109.1006:[C8H14-H]+;111.0791:[C7H13O-2H]+;111.117:[C8H15]+;115.0759:[C6H11O2]+;123.1161:[C9H16-H]+;125.0956:[C8H15O-2H]+;137.1333:[C10H18-H]+;139.1125:[C9H17O-2H]+;153.1247:[C10H19O-2H]+;167.1432:[C11H21O-2H]+;168.1466:[C11H21O-H]+;195.1756:[C13H24O-H]+ UHFFFAOYSA YJINQJFQLQIYHX 379.6036710056516 41.0375_109.5;55.0542_98.0;57.0698_249.8;67.0545_107.6;69.0693_288.2;71.0851_107.6;81.0695_365.0;83.0853_730.0;85.0649_109.5;85.1_98.0;87.0452_151.8;95.0853_461.1;97.0649_345.8;97.1013_730.0;109.1006_269.0;111.0791_123.0;111.117_441.9;115.0759_90.3;123.1161_140.2;125.0956_138.3;137.1333_94.1;139.1125_230.5;153.1247_115.3;167.1432_113.3;168.1466_76.8;195.1756_94.1 26 45 1352 1352_CNP0286863 0.759592890106074 0.5624881279083632 InChI=1S/C16H30O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-16(2)17/h8-9H,3-7,10-15H2,1-2H3 696.0;696.0;348.0;796.0;696.0;348.0;796.0;696.0;808.0;348.0;348.0;796.0;1291.0;696.0;796.0;1172.0;348.0;348.0;796.0;808.0;796.0;808.0;808.0;808.0;708.0;808.0 2 41.0375:[C]([C])=[C];55.0542:[C]([C])[C]=[C];57.0698:[C]([C])[C][C];67.0545:[C]([C])[C][C]=[C];69.0693:[C]([C])[C][C]=[C];71.0851:[C]([C])[C][C][C];81.0695:[C]([C])[C][C][C]=[C];83.0853:[C]([C])[C][C][C]=[C];85.0649:[C]([C])[C][C][C][O];85.1:[C]([C])[C][C][C][C];87.0452:[C]([C])OC([C])=O;95.0853:[C]([C])[C][C][C][C]=[C];97.0649:[C]([C])[C][C]O[C][C];97.1013:[C]([C])[C][C][C][C]=[C];109.1006:[C]([C])[C][C][C][C]=[C][C];111.0791:[C]([C])[C][C][C][C][C][O];111.117:[C]([C])[C][C][C][C][C]=[C];115.0759:[C]([C])[C][C]OC([C])=O;123.1161:[C]([C])[C][C][C][C]=[C][C][C];125.0956:[C](=[C])[C][C][C][C][C][C][O];137.1333:[C]([C])[C][C][C][C]=[C][C][C][C];139.1125:[C]([C])=[C][C][C][C][C][C][C][O];153.1247:[C]([C])[C]=[C][C][C][C][C][C][C][O];167.1432:[C]([C])[C][C]=[C][C][C][C][C][C][C][O];168.1466:[C]([C])[C][C]=[C][C][C][C][C][C][C][O];195.1756:[C]([C])[C][C][C][C]=[C][C][C][C][C][C][C][O] 254.2245802 CNP0286306 C16H30O2 41.0375:[C3H4]+H+;55.0542:[C4H6]+H+;57.0698:[C4H9]+;67.0545:[C5H8-H]+;69.0693:[C5H8]+H+;71.0851:[C5H11]+;81.0695:[C6H10-H]+;83.0853:[C6H10]+H+;85.0649:[C5H10O-H]+;85.1:[C6H13]+;87.0452:[C4H7O2]+;95.0853:[C7H12-H]+;97.0649:[C6H11O-2H]+;97.1013:[C7H12]+H+;109.1006:[C8H14-H]+;111.0791:[C7H13O-2H]+;111.117:[C8H15]+;115.0759:[C6H11O2]+;123.1161:[C9H16-H]+;125.0956:[C8H14O-H]+;137.1333:[C10H18-H]+;139.1125:[C9H16O-H]+;153.1247:[C10H18O-H]+;167.1432:[C11H20O-H]+;168.1466:[C11H20O]+;195.1756:[C13H24O-H]+ UHFFFAOYSA UEZQOSGCHCNWOE 378.9375121003927 41.0375_109.5;55.0542_98.0;57.0698_249.8;67.0545_107.6;69.0693_288.2;71.0851_107.6;81.0695_365.0;83.0853_730.0;85.0649_109.5;85.1_98.0;87.0452_151.8;95.0853_461.1;97.0649_345.8;97.1013_730.0;109.1006_269.0;111.0791_123.0;111.117_441.9;115.0759_90.3;123.1161_140.2;125.0956_138.3;137.1333_94.1;139.1125_230.5;153.1247_115.3;167.1432_113.3;168.1466_76.8;195.1756_94.1 26 45 1352 1352_CNP0286306 0.747365295348951 0.5545473664334243 InChI=1S/C16H30O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-16(2)17/h10-11H,3-9,12-15H2,1-2H3 696.0;696.0;348.0;796.0;696.0;348.0;796.0;696.0;972.0;348.0;348.0;796.0;808.0;696.0;796.0;808.0;696.0;348.0;796.0;808.0;796.0;808.0;808.0;808.0;708.0;808.0 2 41.0375:[C]([C])=[C];55.0542:[C]([C])[C]=[C];57.0698:[C]([C])[C][C];67.0545:[C]([C])[C][C]=[C];69.0693:[C]([C])[C][C]=[C];71.0851:[C]([C])[C][C][C];81.0695:[C]([C])[C][C][C]=[C];83.0853:[C]([C])[C][C][C]=[C];85.0649:[C]([C])[C][C][C][O];85.1:[C]([C])[C][C][C][C];87.0452:[C]([C])OC([C])=O;95.0853:[C]([C])[C][C][C][C]=[C];97.0649:[C](=[C])[C][C][C][C][O];97.1013:[C]([C])[C][C][C][C]=[C];109.1006:[C]([C])[C][C][C][C][C]=[C];111.0791:[C]([C])=[C][C][C][C][C][O];111.117:[C]([C])[C][C][C][C][C]=[C];115.0759:[C]([C])[C][C]OC([C])=O;123.1161:[C]([C])[C][C][C][C][C][C]=[C];125.0956:[C]([C])[C]=[C][C][C][C][C][O];137.1333:[C]([C])[C][C][C][C][C][C]=[C][C];139.1125:[C]([C])[C][C]=[C][C][C][C][C][O];153.1247:[C]([C])[C][C][C]=[C][C][C][C][C][O];167.1432:[C]([C])[C][C][C][C]=[C][C][C][C][C][O];168.1466:[C]([C])[C][C][C][C]=[C][C][C][C][C][O];195.1756:[C]([C])[C][C][C][C][C][C]=[C][C][C][C][C][O] 254.2245802 CNP0250860 C16H30O2 41.0375:[C3H4]+H+;55.0542:[C4H6]+H+;57.0698:[C4H9]+;67.0545:[C5H8-H]+;69.0693:[C5H8]+H+;71.0851:[C5H11]+;81.0695:[C6H10-H]+;83.0853:[C6H10]+H+;85.0649:[C5H9O]+;85.1:[C6H13]+;87.0452:[C4H7O2]+;95.0853:[C7H12-H]+;97.0649:[C6H10O-H]+;97.1013:[C7H12]+H+;109.1006:[C8H14-H]+;111.0791:[C7H12O-H]+;111.117:[C8H14]+H+;115.0759:[C6H11O2]+;123.1161:[C9H16-H]+;125.0956:[C8H14O-H]+;137.1333:[C10H18-H]+;139.1125:[C9H16O-H]+;153.1247:[C10H18O-H]+;167.1432:[C11H20O-H]+;168.1466:[C11H20O]+;195.1756:[C13H24O-H]+ UHFFFAOYSA IAGBQBDKOCVGCC 373.5879727088943 41.0375_109.5;55.0542_98.0;57.0698_249.8;67.0545_107.6;69.0693_288.2;71.0851_107.6;81.0695_365.0;83.0853_730.0;85.0649_109.5;85.1_98.0;87.0452_151.8;95.0853_461.1;97.0649_345.8;97.1013_730.0;109.1006_269.0;111.0791_123.0;111.117_441.9;115.0759_90.3;123.1161_140.2;125.0956_138.3;137.1333_94.1;139.1125_230.5;153.1247_115.3;167.1432_113.3;168.1466_76.8;195.1756_94.1 26 45 1352 1352_CNP0250860 0.6903509866604218 0.5515394968351987 InChI=1S/C16H30O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-16(2)17/h9-10H,3-8,11-15H2,1-2H3 696.0;696.0;348.0;796.0;696.0;348.0;796.0;696.0;808.0;348.0;348.0;796.0;1172.0;696.0;796.0;808.0;696.0;348.0;796.0;808.0;796.0;808.0;808.0;808.0;708.0;808.0 2 41.0375:[C]([C])=[C];55.0542:[C]([C])[C]=[C];57.0698:[C]([C])[C][C];67.0545:[C]([C])[C][C]=[C];69.0693:[C]([C])[C][C]=[C];71.0851:[C]([C])[C][C][C];81.0695:[C]([C])[C][C][C]=[C];83.0853:[C]([C])[C][C][C]=[C];85.0649:[C]([C])[C][C][C][O];85.1:[C]([C])[C][C][C][C];87.0452:[C]([C])OC([C])=O;95.0853:[C]([C])[C][C][C][C]=[C];97.0649:[C]([C])[C][C][C][C][O];97.1013:[C]([C])[C][C][C][C]=[C];109.1006:[C]([C])[C][C][C][C][C]=[C];111.0791:[C](=[C])[C][C][C][C][C][O];111.117:[C]([C])[C][C][C][C][C]=[C];115.0759:[C]([C])[C][C]OC([C])=O;123.1161:[C]([C])[C][C][C][C][C]=[C][C];125.0956:[C]([C])=[C][C][C][C][C][C][O];137.1333:[C]([C])[C][C][C][C][C]=[C][C][C];139.1125:[C]([C])[C]=[C][C][C][C][C][C][O];153.1247:[C]([C])[C][C]=[C][C][C][C][C][C][O];167.1432:[C]([C])[C][C][C]=[C][C][C][C][C][C][O];168.1466:[C]([C])[C][C][C]=[C][C][C][C][C][C][O];195.1756:[C]([C])[C][C][C][C][C]=[C][C][C][C][C][C][O] 254.2245802 CNP0152601 C16H30O2 41.0375:[C3H4]+H+;55.0542:[C4H6]+H+;57.0698:[C4H9]+;67.0545:[C5H8-H]+;69.0693:[C5H8]+H+;71.0851:[C5H11]+;81.0695:[C6H10-H]+;83.0853:[C6H10]+H+;85.0649:[C5H10O-H]+;85.1:[C6H13]+;87.0452:[C4H7O2]+;95.0853:[C7H12-H]+;97.0649:[C6H11O-2H]+;97.1013:[C7H12]+H+;109.1006:[C8H14-H]+;111.0791:[C7H12O-H]+;111.117:[C8H14]+H+;115.0759:[C6H11O2]+;123.1161:[C9H16-H]+;125.0956:[C8H14O-H]+;137.1333:[C10H18-H]+;139.1125:[C9H16O-H]+;153.1247:[C10H18O-H]+;167.1432:[C11H20O-H]+;168.1466:[C11H20O]+;195.1756:[C13H24O-H]+ UHFFFAOYSA SBLGLBNKXWHUFO 371.5616283902819 41.0375_109.5;55.0542_98.0;57.0698_249.8;67.0545_107.6;69.0693_288.2;71.0851_107.6;81.0695_365.0;83.0853_730.0;85.0649_109.5;85.1_98.0;87.0452_151.8;95.0853_461.1;97.0649_345.8;97.1013_730.0;109.1006_269.0;111.0791_123.0;111.117_441.9;115.0759_90.3;123.1161_140.2;125.0956_138.3;137.1333_94.1;139.1125_230.5;153.1247_115.3;167.1432_113.3;168.1466_76.8;195.1756_94.1 26 45 1352 1352_CNP0152601 0.7295291284066855 0.5395224070730654 InChI=1S/C16H30O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-16(2)17/h3H,1,4-15H2,2H3 348.0;348.0;448.0;1160.0;348.0;448.0;1160.0;348.0;808.0;448.0;348.0;1160.0;1291.0;348.0;1160.0;1291.0;348.0;348.0;1160.0;1291.0;1160.0;1291.0;1291.0;1291.0;908.0;1172.0 2 41.0375:[C](=[C])[C];55.0542:[C](=[C])[C][C];57.0698:[C](=[C])[C][C];67.0545:[C]([C])[C][C][C];69.0693:[C](=[C])[C][C][C];71.0851:[C](=[C])[C][C][C];81.0695:[C]([C])[C][C][C][C];83.0853:[C](=[C])[C][C][C][C];85.0649:[C]([C])[C][C][C][O];85.1:[C](=[C])[C][C][C][C];87.0452:[C]([C])OC([C])=O;95.0853:[C]([C])[C][C][C][C][C];97.0649:[C]([C])[C][C]O[C][C];97.1013:[C](=[C])[C][C][C][C][C];109.1006:[C]([C])[C][C][C][C][C][C];111.0791:[C]([C])[C][C][C]O[C][C];111.117:[C](=[C])[C][C][C][C][C][C];115.0759:[C]([C])[C][C]OC([C])=O;123.1161:[C]([C])[C][C][C][C][C][C][C];125.0956:[C]([C])[C][C][C][C]O[C][C];137.1333:[C]([C])[C][C][C][C][C][C][C][C];139.1125:[C]([C])[C][C][C][C][C]O[C][C];153.1247:[C]([C])[C][C][C][C][C][C]O[C][C];167.1432:[C]([C])[C][C][C][C][C][C][C]O[C][C];168.1466:[C]([C])[C][C][C][C][C][C][C][C][C][O];195.1756:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][O] 254.2245802 CNP0110132 C16H30O2 41.0375:[C3H5]+;55.0542:[C4H7]+;57.0698:[C4H7+H]+H+;67.0545:[C5H9-2H]+;69.0693:[C5H9]+;71.0851:[C5H9+H]+H+;81.0695:[C6H11-2H]+;83.0853:[C6H11]+;85.0649:[C5H10O-H]+;85.1:[C6H11+H]+H+;87.0452:[C4H7O2]+;95.0853:[C7H13-2H]+;97.0649:[C6H11O-2H]+;97.1013:[C7H13]+;109.1006:[C8H15-2H]+;111.0791:[C7H13O-2H]+;111.117:[C8H15]+;115.0759:[C6H11O2]+;123.1161:[C9H17-2H]+;125.0956:[C8H15O-2H]+;137.1333:[C10H19-2H]+;139.1125:[C9H17O-2H]+;153.1247:[C10H19O-2H]+;167.1432:[C11H21O-2H]+;168.1466:[C11H22O-2H]+;195.1756:[C13H25O-2H]+ UHFFFAOYSA DZXBZPMJYIXTTI 363.4659444616573 41.0375_109.5;55.0542_98.0;57.0698_249.8;67.0545_107.6;69.0693_288.2;71.0851_107.6;81.0695_365.0;83.0853_730.0;85.0649_109.5;85.1_98.0;87.0452_151.8;95.0853_461.1;97.0649_345.8;97.1013_730.0;109.1006_269.0;111.0791_123.0;111.117_441.9;115.0759_90.3;123.1161_140.2;125.0956_138.3;137.1333_94.1;139.1125_230.5;153.1247_115.3;167.1432_113.3;168.1466_76.8;195.1756_94.1 26 45 1352 1352_CNP0110132 0.7626572811487602 0.5253072184843414 InChI=1S/C16H30O2/c1-5-6-7-11-16(17)18-13-12-15(4)10-8-9-14(2)3/h9,15H,5-8,10-13H2,1-4H3 696.0;348.0;348.0;796.0;348.0;348.0;1160.0;348.0;708.0;448.0;696.0;796.0;1303.0;696.0;796.0;1172.0;348.0;360.0;808.0;1291.0;808.0;1291.0;1091.0;1091.0;1091.0 2 41.0375:[C]([C])=[C];55.0542:C([C])([C])=[C];57.0698:[C]([C])[C][C];67.0545:[C]([C][C])=[C][C];69.0693:[C]([C])=C([C])[C];71.0851:[C]([C])[C][C][C];81.0695:[C][C][C][C]([C])[C];83.0853:[C]([C][C])=C([C])[C];85.0649:[C]([C])[C][C][C]=O;85.1:[C]([C][C])=C([C])[C];87.0452:[C]([C])C(=O)O[C];95.0853:[C]([C][C][C][C])=[C][C];97.0649:[C]([C])[C][C][C][C][O];97.1013:[C]([C][C][C][C])=[C][C];109.1006:[C]([C][C][C]([C])[C])=[C][C];111.0791:[C][C][C][C]([C])[C][C][O];111.117:[C]([C][C][C][C])=C([C])[C];115.0759:[C]([C])[C][C][C]C(=O)[O];123.1161:[C]([C][C][C]([C])[C][C])=[C][C];125.0956:[C]([C])[C][C][C][C]O[C][C];139.1125:[C]([C][C][C]([C])[C][C][O])=[C][C];153.1247:[C]([C])[C][C][C][C]O[C][C][C][C];167.1432:[C]([C][C][C]([C])[C][C]O[C])=C([C])[C];168.1466:[C]([C][C][C]([C])[C][C]O[C])=C([C])[C];195.1756:[C]([C][C][C]([C])[C][C]O[C][C][C])=C([C])[C] 254.2245802 CNP0002669 C16H30O2 41.0375:[C3H4]+H+;55.0542:[C4H7]+;57.0698:[C4H9]+;67.0545:[C5H8-H]+;69.0693:[C5H9]+;71.0851:[C5H11]+;81.0695:[C6H11-2H]+;83.0853:[C6H11]+;85.0649:[C5H8O]+H+;85.1:[C6H11+H]+H+;87.0452:[C4H6O2]+H+;95.0853:[C7H12-H]+;97.0649:[C6H11O-2H]+;97.1013:[C7H12]+H+;109.1006:[C8H14-H]+;111.0791:[C7H13O-2H]+;111.117:[C8H15]+;115.0759:[C6H11O2]+;123.1161:[C9H16-H]+;125.0956:[C8H15O-2H]+;139.1125:[C9H16O-H]+;153.1247:[C10H19O-2H]+;167.1432:[C11H19O]+;168.1466:[C11H19O]+H+;195.1756:[C13H23O]+ UHFFFAOYSA KNYRCCKTQMBSFP 353.88944332219404 41.0375_109.5;55.0542_98.0;57.0698_249.8;67.0545_107.6;69.0693_288.2;71.0851_107.6;81.0695_365.0;83.0853_730.0;85.0649_109.5;85.1_98.0;87.0452_151.8;95.0853_461.1;97.0649_345.8;97.1013_730.0;109.1006_269.0;111.0791_123.0;111.117_441.9;115.0759_90.3;123.1161_140.2;125.0956_138.3;139.1125_230.5;153.1247_115.3;167.1432_113.3;168.1466_76.8;195.1756_94.1 25 45 1352 1352_CNP0002669 0.749720905471042 0.5221452398625727 InChI=1S/C16H30O2/c1-3-5-7-8-9-10-11-13-15-18-16(17)14-12-6-4-2/h3H,1,4-15H2,2H3 348.0;348.0;348.0;1160.0;348.0;348.0;1160.0;348.0;708.0;448.0;696.0;1160.0;1303.0;348.0;1160.0;1291.0;348.0;360.0;1172.0;1291.0;1172.0;1291.0;1091.0;1091.0;1091.0 2 41.0375:[C](=[C])[C];55.0542:[C](=[C])[C][C];57.0698:[C]([C])[C][C];67.0545:[C]([C])[C][C][C];69.0693:[C](=[C])[C][C][C];71.0851:[C]([C])[C][C][C];81.0695:[C]([C])[C][C][C][C];83.0853:[C](=[C])[C][C][C][C];85.0649:[C]([C])[C][C][C]=O;85.1:[C](=[C])[C][C][C][C];87.0452:[C]([C])[C]O[C]=O;95.0853:[C]([C])[C][C][C][C][C];97.0649:[C]([C])[C][C][C][C][O];97.1013:[C](=[C])[C][C][C][C][C];109.1006:[C]([C])[C][C][C][C][C][C];111.0791:[C]([C])[C][C][C][C]O[C];111.117:[C](=[C])[C][C][C][C][C][C];115.0759:[C]([C])[C][C][C]C(=O)[O];123.1161:[C]([C])[C][C][C][C][C][C][C];125.0956:[C]([C])[C][C][C][C]O[C][C];139.1125:[C]([C])[C][C][C][C][C][C][C][O];153.1247:[C]([C])[C][C][C][C]O[C][C][C][C];167.1432:[C](=[C])[C][C][C][C][C][C][C][C]O[C];168.1466:[C](=[C])[C][C][C][C][C][C][C][C]O[C];195.1756:[C](=[C])[C][C][C][C][C][C][C][C]O[C][C][C] 254.2245802 CNP0076839 C16H30O2 41.0375:[C3H5]+;55.0542:[C4H7]+;57.0698:[C4H9]+;67.0545:[C5H9-2H]+;69.0693:[C5H9]+;71.0851:[C5H11]+;81.0695:[C6H11-2H]+;83.0853:[C6H11]+;85.0649:[C5H8O]+H+;85.1:[C6H11+H]+H+;87.0452:[C4H6O2]+H+;95.0853:[C7H13-2H]+;97.0649:[C6H11O-2H]+;97.1013:[C7H13]+;109.1006:[C8H15-2H]+;111.0791:[C7H13O-2H]+;111.117:[C8H15]+;115.0759:[C6H11O2]+;123.1161:[C9H17-2H]+;125.0956:[C8H15O-2H]+;139.1125:[C9H17O-2H]+;153.1247:[C10H19O-2H]+;167.1432:[C11H19O]+;168.1466:[C11H19O]+H+;195.1756:[C13H23O]+ UHFFFAOYSA DIXHGNMBGFNHPV 351.7592786968478 41.0375_109.5;55.0542_98.0;57.0698_249.8;67.0545_107.6;69.0693_288.2;71.0851_107.6;81.0695_365.0;83.0853_730.0;85.0649_109.5;85.1_98.0;87.0452_151.8;95.0853_461.1;97.0649_345.8;97.1013_730.0;109.1006_269.0;111.0791_123.0;111.117_441.9;115.0759_90.3;123.1161_140.2;125.0956_138.3;139.1125_230.5;153.1247_115.3;167.1432_113.3;168.1466_76.8;195.1756_94.1 25 45 1352 1352_CNP0076839 0.8407115725630568 0.5135184631881595 InChI=1S/C16H30O2/c1-15-13-11-9-7-5-3-2-4-6-8-10-12-14-18-16(15)17/h15H,2-14H2,1H3 796.0;796.0;696.0;1244.0;796.0;696.0;1244.0;796.0;708.0;696.0;696.0;1256.0;1244.0;808.0;796.0;1244.0;808.0;796.0;696.0;1244.0;808.0;1244.0;808.0;808.0;808.0;708.0;808.0 2 41.0375:[C]([C])[C];55.0542:[C]([C])[C][C];57.0698:[C]([C])[C][C];67.0545:[C]([C])[C][C][C];69.0693:[C]([C])[C][C][C];71.0851:[C]([C])[C][C][C];81.0695:[C]([C])[C][C][C][C];83.0853:[C]([C])[C][C][C][C];85.0649:[C]([C])[C]([C])[C]=O;85.1:[C]([C])[C][C][C][C];87.0452:[C]([C])[C]O[C]=O;95.0488:[C]([C])[C][C][C][C]=O;95.0853:[C]([C])[C][C][C][C][C];97.0649:[C]([C])[C][C]([C])[C]=O;97.1013:[C]([C])[C][C][C][C][C];109.1006:[C]([C])[C][C][C][C][C][C];111.0791:[C]([C])[C][C][C]([C])[C]=O;111.117:[C]([C])[C][C][C][C][C][C];115.0759:[C]([C])[C][C][C]O[C]=O;123.1161:[C]([C][C])[C][C][C][C][C][C];125.0956:[C]([C])[C][C][C][C]([C])[C]=O;137.1333:[C]([C][C][C])[C][C][C][C][C][C];139.1125:[C]([C])[C][C][C][C][C]([C])[C]=O;153.1247:[C]([C])[C][C][C][C][C][C]([C])[C]=O;167.1432:[C]([C][C])[C][C][C][C][C][C]([C])[C]=O;168.1466:[C]([C][C])[C][C][C][C][C][C]([C])[C]=O;195.1756:[C]([C][C][C][C])[C][C][C][C][C][C]([C])[C]=O 254.2245802 CNP0362475 C16H30O2 41.0375:[C3H6-H]+;55.0542:[C4H8-H]+;57.0698:[C4H8]+H+;67.0545:[C5H9-2H]+;69.0693:[C5H10-H]+;71.0851:[C5H10]+H+;81.0695:[C6H11-2H]+;83.0853:[C6H12-H]+;85.0649:[C5H8O]+H+;85.1:[C6H12]+H+;87.0452:[C4H6O2]+H+;95.0488:[C6H9O-2H]+;95.0853:[C7H13-2H]+;97.0649:[C6H10O-H]+;97.1013:[C7H14-H]+;109.1006:[C8H15-2H]+;111.0791:[C7H12O-H]+;111.117:[C8H16-H]+;115.0759:[C6H10O2]+H+;123.1161:[C9H17-2H]+;125.0956:[C8H14O-H]+;137.1333:[C10H19-2H]+;139.1125:[C9H16O-H]+;153.1247:[C10H18O-H]+;167.1432:[C11H20O-H]+;168.1466:[C11H20O]+;195.1756:[C13H24O-H]+ UHFFFAOYSA SFBRIARRAADNRK 345.9475839636562 41.0375_109.5;55.0542_98.0;57.0698_249.8;67.0545_107.6;69.0693_288.2;71.0851_107.6;81.0695_365.0;83.0853_730.0;85.0649_109.5;85.1_98.0;87.0452_151.8;95.0488_86.5;95.0853_461.1;97.0649_345.8;97.1013_730.0;109.1006_269.0;111.0791_123.0;111.117_441.9;115.0759_90.3;123.1161_140.2;125.0956_138.3;137.1333_94.1;139.1125_230.5;153.1247_115.3;167.1432_113.3;168.1466_76.8;195.1756_94.1 27 45 1352 1352_CNP0362475 0.9543340717351634 0.510453211089598 InChI=1S/C16H30O2/c1-4-6-9-14(5-2)12-15-10-7-8-11-16(15)18-13(3)17/h14-16H,4-12H2,1-3H3 796.0;796.0;348.0;1244.0;796.0;696.0;808.0;708.0;1056.0;696.0;696.0;808.0;808.0;708.0;1244.0;808.0;1044.0;696.0;1244.0;1091.0;808.0;1091.0;808.0;808.0;708.0;808.0 2 41.0375:[C]([C])[C];55.0542:[C]([C][C])[C];57.0698:[C]([C])[C][C];67.0545:[C]([C])[C][C][C];69.0693:[C]([C])[C][C][C];71.0851:[C]([C])[C][C][C];81.0695:[C]1[C][C][C][C][C]1;83.0853:[C]1[C][C][C][C][C]1;85.0649:[C]([C][C])[C][C][O];85.1:[C]([C])[C][C][C][C];87.0452:C([C])(=O)O[C][C];95.0853:[C]1[C][C][C]([C])[C][C]1;97.0649:[C]1[C][C][C][C]([C]1)[O];97.1013:[C]1[C][C][C]([C])[C][C]1;109.1006:[C]([C])[C]([C][C][C])[C][C];111.0791:[C]1[C][C][C]([C])[C]([C]1)[O];111.117:[C]([C])[C]([C][C][C])[C][C];115.0759:[C]([C])[C][C]OC([C])=O;123.1161:[C]([C])[C]([C][C][C])[C][C][C];125.0956:[C]1[C][C][C][C]([C]1)O[C][C];137.1333:[C]([C])[C][C][C]1[C][C][C][C][C]1;139.1125:[C]1[C][C][C]([C])[C]([C]1)O[C][C];153.1247:[C]([C])[C][C][C]1[C][C][C][C][C]1[O];167.1432:[C]([C])[C]([C])[C][C]1[C][C][C][C][C]1[O];168.1466:[C]([C])[C]([C])[C][C]1[C][C][C][C][C]1[O];195.1756:[C]([C])[C]([C][C][C])[C][C]1[C][C][C][C][C]1[O] 254.2245802 CNP0126482 C16H30O2 41.0375:[C3H6-H]+;55.0542:[C4H8-H]+;57.0698:[C4H9]+;67.0545:[C5H9-2H]+;69.0693:[C5H10-H]+;71.0851:[C5H10]+H+;81.0695:[C6H10-H]+;83.0853:[C6H10]+H+;85.0649:[C5H9O]+;85.1:[C6H12]+H+;87.0452:[C4H6O2]+H+;95.0853:[C7H12-H]+;97.0649:[C6H10O-H]+;97.1013:[C7H12]+H+;109.1006:[C8H15-2H]+;111.0791:[C7H12O-H]+;111.117:[C8H15]+;115.0759:[C6H10O2]+H+;123.1161:[C9H17-2H]+;125.0956:[C8H13O]+;137.1333:[C10H18-H]+;139.1125:[C9H15O]+;153.1247:[C10H18O-H]+;167.1432:[C11H20O-H]+;168.1466:[C11H20O]+;195.1756:[C13H24O-H]+ UHFFFAOYSA MLJPLDNJQXMBNO 343.8825821501803 41.0375_109.5;55.0542_98.0;57.0698_249.8;67.0545_107.6;69.0693_288.2;71.0851_107.6;81.0695_365.0;83.0853_730.0;85.0649_109.5;85.1_98.0;87.0452_151.8;95.0853_461.1;97.0649_345.8;97.1013_730.0;109.1006_269.0;111.0791_123.0;111.117_441.9;115.0759_90.3;123.1161_140.2;125.0956_138.3;137.1333_94.1;139.1125_230.5;153.1247_115.3;167.1432_113.3;168.1466_76.8;195.1756_94.1 26 45 1352 1352_CNP0126482 0.8024952868662615 0.5053586428596256 InChI=1S/C16H30O2/c1-15-12-10-8-6-4-2-3-5-7-9-11-13-16(17)18-14-15/h15H,2-14H2,1H3 796.0;796.0;696.0;1244.0;796.0;696.0;1244.0;796.0;708.0;696.0;696.0;1244.0;808.0;796.0;1244.0;808.0;796.0;696.0;1244.0;808.0;1244.0;808.0;808.0;808.0;708.0;808.0 2 41.0375:[C]([C])[C];55.0542:[C]([C])[C][C];57.0698:[C]([C])[C][C];67.0545:[C]([C])[C][C][C];69.0693:[C]([C])[C][C][C];71.0851:[C]([C])[C][C][C];81.0695:[C]([C])[C][C][C][C];83.0853:[C]([C])[C][C][C][C];85.0649:[C]([C])[C][C][C]=O;85.1:[C]([C])[C][C][C][C];87.0452:[C]([C])C(=O)O[C];95.0853:[C]([C])[C][C][C][C][C];97.0649:[C]([C])[C][C][C][C]=O;97.1013:[C]([C])[C][C][C][C][C];109.1006:[C][C][C][C][C][C][C][C];111.0791:[C]([C])[C][C][C][C][C]=O;111.117:[C]([C])[C][C][C][C][C][C];115.0759:[C]([C])[C][C]C(=O)O[C];123.1161:[C]([C][C][C][C][C][C][C])[C];125.0956:[C]([C])[C][C][C][C][C][C]=O;137.1333:[C]([C][C][C][C][C][C][C])[C][C];139.1125:[C]([C][C])[C][C][C][C][C][C]=O;153.1247:[C]([C][C][C])[C][C][C][C][C][C]=O;167.1432:[C]([C][C][C][C])[C][C][C][C][C][C]=O;168.1466:[C]([C][C][C][C])[C][C][C][C][C][C]=O;195.1756:[C]([C][C][C][C][C][C])[C][C][C][C][C][C]=O 254.2245802 CNP0156024 C16H30O2 41.0375:[C3H6-H]+;55.0542:[C4H8-H]+;57.0698:[C4H8]+H+;67.0545:[C5H9-2H]+;69.0693:[C5H10-H]+;71.0851:[C5H10]+H+;81.0695:[C6H11-2H]+;83.0853:[C6H12-H]+;85.0649:[C5H8O]+H+;85.1:[C6H12]+H+;87.0452:[C4H6O2]+H+;95.0853:[C7H13-2H]+;97.0649:[C6H10O-H]+;97.1013:[C7H14-H]+;109.1006:[C8H15-2H]+;111.0791:[C7H12O-H]+;111.117:[C8H16-H]+;115.0759:[C6H10O2]+H+;123.1161:[C9H17-2H]+;125.0956:[C8H14O-H]+;137.1333:[C10H19-2H]+;139.1125:[C9H16O-H]+;153.1247:[C10H18O-H]+;167.1432:[C11H20O-H]+;168.1466:[C11H20O]+;195.1756:[C13H24O-H]+ UHFFFAOYSA BXUAFPXADZNGNU 340.45046880501485 41.0375_109.5;55.0542_98.0;57.0698_249.8;67.0545_107.6;69.0693_288.2;71.0851_107.6;81.0695_365.0;83.0853_730.0;85.0649_109.5;85.1_98.0;87.0452_151.8;95.0853_461.1;97.0649_345.8;97.1013_730.0;109.1006_269.0;111.0791_123.0;111.117_441.9;115.0759_90.3;123.1161_140.2;125.0956_138.3;137.1333_94.1;139.1125_230.5;153.1247_115.3;167.1432_113.3;168.1466_76.8;195.1756_94.1 26 45 1352 1352_CNP0156024 0.9509461576780202 0.5049726391249603 InChI=1S/C16H30O2/c1-15(17,13-9-5-3-6-10-13)16(2,18)14-11-7-4-8-12-14/h13-14,17-18H,3-12H2,1-2H3 796.0;796.0;708.0;696.0;1244.0;1056.0;796.0;1156.0;696.0;348.0;1056.0;720.0;1044.0;448.0;796.0;1244.0;908.0;708.0;796.0;808.0;1044.0 2 41.0375:[C]([C])[C];55.0542:[C][C][C][C];57.0698:[C][C][C][C];67.0545:[C]([C])[C][C][C];69.0693:[C]([C][C][C])[C];71.0851:[C]([C][C][C])[C];83.0853:[C]1[C][C][C][C][C]1;85.0649:[C]([C])[C][C]([C])[O];85.1:[C]1[C][C][C][C][C]1;87.0452:[C]([C])([C]([C])[O])[O];97.0649:[C]([C])[C]([C])[C]([C])[O];107.0859:[C]1[C][C][C][C]([C]1)[C][C];109.1006:[C]1[C][C][C][C]([C]1)[C][C];111.0791:[C]1[C][C][C][C]([C]1)[C][O];111.117:[C]1[C][C][C][C]([C]1)[C][C];115.0759:[C]([C])C([C])([C]([C])[O])[O];153.1247:[C]1[C][C][C][C]([C]1)C([C])([C][C])[O];167.1432:[C]1[C][C][C][C]([C]1)C([C])([C]([C])[C])[O];168.1466:[C]1[C][C][C][C]([C]1)C([C])([C]([C])[C])[O];195.1756:[C]1[C][C][C][C]([C]1)C([C])([C]([C])[C][C][C])[O];219.2099:[C]1[C][C][C][C]([C]1)[C]([C])[C]([C])[C]2[C][C][C][C][C]2 254.2245802 CNP0062713 C16H30O2 41.0375:[C3H6-H]+;55.0542:[C4H8-H]+;57.0698:[C4H8]+H+;67.0545:[C5H9-2H]+;69.0693:[C5H10-H]+;71.0851:[C5H10]+H+;83.0853:[C6H11]+;85.0649:[C5H9O]+;85.1:[C6H11+H]+H+;87.0452:[C4H8O2-H]+;97.0649:[C6H11O-2H]+;107.0859:[C8H13-2H]+;109.1006:[C8H13]+;111.0791:[C7H12O-H]+;111.117:[C8H13+H]+H+;115.0759:[C6H11O2]+;153.1247:[C10H17O]+;167.1432:[C11H18O]+H+;168.1466:[C11H18O+H]+H+;195.1756:[C13H22O]+H+;219.2099:[C16H26]+H+ UHFFFAOYSA NVGONKHUJZLNDX 340.1904254589989 41.0375_109.5;55.0542_98.0;57.0698_249.8;67.0545_107.6;69.0693_288.2;71.0851_107.6;83.0853_730.0;85.0649_109.5;85.1_98.0;87.0452_151.8;97.0649_345.8;107.0859_230.5;109.1006_269.0;111.0791_123.0;111.117_441.9;115.0759_90.3;153.1247_115.3;167.1432_113.3;168.1466_76.8;195.1756_94.1;219.2099_537.9 21 45 1352 1352_CNP0062713 0.7137769792410189 0.5049250587011341 InChI=1S/C16H30O2/c1-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16(17)18-15/h15H,2-14H2,1H3 796.0;796.0;696.0;1256.0;796.0;696.0;1256.0;796.0;708.0;696.0;696.0;1256.0;808.0;796.0;1256.0;808.0;796.0;696.0;1256.0;808.0;1256.0;808.0;808.0;808.0;708.0;808.0 2 41.0375:[C]([C])[C];55.0542:[C]([C])[C][C];57.0698:[C]([C])[C][C];67.0545:[C]([C])[C][C][C];69.0693:[C]([C])[C][C][C];71.0851:[C]([C])[C][C][C];81.0695:[C]([C])[C][C][C][C];83.0853:[C]([C])[C][C][C][C];85.0649:[C]([C])[C][C][C]=O;85.1:[C]([C])[C][C][C][C];87.0452:[C]([C])([C])O[C]=O;95.0853:[C]([C])[C][C][C][C][C];97.0649:[C]([C])[C][C][C][C]=O;97.1013:[C]([C])[C][C][C][C][C];109.1006:[C]([C])[C][C][C][C][C][C];111.0791:[C]([C])[C][C][C][C][C]=O;111.117:[C][C][C][C][C][C][C][C];115.0759:[C]([C])[C][C]([C])O[C]=O;123.1161:[C]([C][C])[C][C][C][C][C][C];125.0956:[C]([C])[C][C][C][C][C][C]=O;137.1333:[C]([C][C][C])[C][C][C][C][C][C];139.1125:[C][C][C][C][C][C][C][C][C]=O;153.1247:[C]([C][C][C][C][C][C][C][C]=O)[C];167.1432:[C]([C][C][C][C][C][C][C][C]=O)[C][C];168.1466:[C]([C][C][C][C][C][C][C][C]=O)[C][C];195.1756:[C]([C][C][C][C][C][C][C][C]=O)[C][C][C][C] 254.2245802 CNP0420203 C16H30O2 41.0375:[C3H6-H]+;55.0542:[C4H8-H]+;57.0698:[C4H8]+H+;67.0545:[C5H9-2H]+;69.0693:[C5H10-H]+;71.0851:[C5H10]+H+;81.0695:[C6H11-2H]+;83.0853:[C6H12-H]+;85.0649:[C5H8O]+H+;85.1:[C6H12]+H+;87.0452:[C4H6O2]+H+;95.0853:[C7H13-2H]+;97.0649:[C6H10O-H]+;97.1013:[C7H14-H]+;109.1006:[C8H15-2H]+;111.0791:[C7H12O-H]+;111.117:[C8H16-H]+;115.0759:[C6H10O2]+H+;123.1161:[C9H17-2H]+;125.0956:[C8H14O-H]+;137.1333:[C10H19-2H]+;139.1125:[C9H16O-H]+;153.1247:[C10H18O-H]+;167.1432:[C11H20O-H]+;168.1466:[C11H20O]+;195.1756:[C13H24O-H]+ UHFFFAOYSA GILZFLFJYUGJLX 340.1583714359275 41.0375_109.5;55.0542_98.0;57.0698_249.8;67.0545_107.6;69.0693_288.2;71.0851_107.6;81.0695_365.0;83.0853_730.0;85.0649_109.5;85.1_98.0;87.0452_151.8;95.0853_461.1;97.0649_345.8;97.1013_730.0;109.1006_269.0;111.0791_123.0;111.117_441.9;115.0759_90.3;123.1161_140.2;125.0956_138.3;137.1333_94.1;139.1125_230.5;153.1247_115.3;167.1432_113.3;168.1466_76.8;195.1756_94.1 26 45 1352 1352_CNP0420203 0.9507661358385231 0.5010686384047526 InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-12-15-13-11-14-18-16(15)17/h15H,2-14H2,1H3 796.0;796.0;348.0;1244.0;796.0;348.0;1244.0;796.0;1056.0;348.0;696.0;1256.0;1244.0;1056.0;796.0;1244.0;1056.0;796.0;448.0;1244.0;1056.0;1244.0;1056.0;1056.0;1056.0;1056.0;808.0 2 41.0375:[C]([C])[C];55.0542:[C]([C])[C][C];57.0698:[C]([C])[C][C];67.0545:[C]([C])[C][C][C];69.0693:[C]([C])[C][C][C];71.0851:[C]([C])[C][C][C];81.0695:[C]([C])[C][C][C][C];83.0853:[C]([C])[C][C][C][C];85.0649:[C]([C][C][O])[C][C];85.1:[C]([C])[C][C][C][C];87.0452:[C][C][C]O[C]=O;95.0488:[C]([C])[C][C][C][C]=O;95.0853:[C]([C])[C][C][C][C][C];97.0649:[C]([C])[C][C][C][C]=O;97.1013:[C]([C])[C][C][C][C][C];109.1006:[C]([C])[C][C][C][C][C][C];111.0791:[C]([C])[C][C][C][C][C]=O;111.117:[C]([C])[C][C][C][C][C][C];115.0759:[C]1[C][C]OC([C]1[C])=O;123.1161:[C]([C])[C][C][C][C][C][C][C];125.0956:[C]([C])[C][C][C][C][C][C]=O;137.1333:[C]([C])[C][C][C][C][C][C][C][C];139.1125:[C]([C])[C][C][C][C][C][C][C]=O;153.1247:[C]([C])[C][C][C][C][C][C][C][C]=O;167.1432:[C]([C])[C][C][C][C][C][C][C][C][C]=O;168.1466:[C]([C])[C][C][C][C][C][C][C][C][C]=O;195.1756:[C]([C])[C][C][C][C][C][C][C][C][C][C][C]=O 254.2245802 CNP0177107 C16H30O2 41.0375:[C3H6-H]+;55.0542:[C4H8-H]+;57.0698:[C4H9]+;67.0545:[C5H9-2H]+;69.0693:[C5H10-H]+;71.0851:[C5H11]+;81.0695:[C6H11-2H]+;83.0853:[C6H12-H]+;85.0649:[C5H9O]+;85.1:[C6H13]+;87.0452:[C4H6O2]+H+;95.0488:[C6H9O-2H]+;95.0853:[C7H13-2H]+;97.0649:[C6H9O]+;97.1013:[C7H14-H]+;109.1006:[C8H15-2H]+;111.0791:[C7H11O]+;111.117:[C8H16-H]+;115.0759:[C6H9O2+H]+H+;123.1161:[C9H17-2H]+;125.0956:[C8H13O]+;137.1333:[C10H19-2H]+;139.1125:[C9H15O]+;153.1247:[C10H17O]+;167.1432:[C11H19O]+;168.1466:[C11H19O]+H+;195.1756:[C13H24O-H]+ UHFFFAOYSA KLYJLZWBEPGCLK 337.56037471347514 41.0375_109.5;55.0542_98.0;57.0698_249.8;67.0545_107.6;69.0693_288.2;71.0851_107.6;81.0695_365.0;83.0853_730.0;85.0649_109.5;85.1_98.0;87.0452_151.8;95.0488_86.5;95.0853_461.1;97.0649_345.8;97.1013_730.0;109.1006_269.0;111.0791_123.0;111.117_441.9;115.0759_90.3;123.1161_140.2;125.0956_138.3;137.1333_94.1;139.1125_230.5;153.1247_115.3;167.1432_113.3;168.1466_76.8;195.1756_94.1 27 45 1352 1352_CNP0177107 0.9098936919740083 0.4977903632211227 InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-15-13-14-16(17)18-15/h15H,2-14H2,1H3 796.0;796.0;348.0;1256.0;796.0;348.0;1256.0;796.0;1056.0;348.0;448.0;1268.0;1256.0;1068.0;796.0;1256.0;1068.0;796.0;448.0;1256.0;1068.0;1256.0;1068.0;1068.0;1068.0;1068.0;1068.0 2 41.0375:[C]([C])[C];55.0542:[C]([C])[C][C];57.0698:[C]([C])[C][C];67.0545:[C]([C])[C][C][C];69.0693:[C]([C])[C][C][C];71.0851:[C]([C])[C][C][C];81.0695:[C]([C])[C][C][C][C];83.0853:[C]([C])[C][C][C][C];85.0649:[C]([C])[C][C][C][O];85.1:[C]([C])[C][C][C][C];87.0452:[C]1[C][C]OC1=O;95.0488:[C]([C])[C][C][C][C]=O;95.0853:[C]([C])[C][C][C][C][C];97.0649:[C]([C])[C][C][C][C]=O;97.1013:[C]([C])[C][C][C][C][C];109.1006:[C]([C])[C][C][C][C][C][C];111.0791:[C]([C])[C][C][C][C][C]=O;111.117:[C]([C])[C][C][C][C][C][C];115.0759:[C]([C])[C]1[C][C]C(=O)O1;123.1161:[C]([C])[C][C][C][C][C][C][C];125.0956:[C]([C])[C][C][C][C][C][C]=O;137.1333:[C]([C])[C][C][C][C][C][C][C][C];139.1125:[C]([C])[C][C][C][C][C][C][C]=O;153.1247:[C]([C])[C][C][C][C][C][C][C][C]=O;167.1432:[C]([C])[C][C][C][C][C][C][C][C][C]=O;168.1466:[C]([C])[C][C][C][C][C][C][C][C][C]=O;195.1756:[C]([C])[C][C][C][C][C][C][C][C][C][C][C]=O 254.2245802 CNP0109738 C16H30O2 41.0375:[C3H6-H]+;55.0542:[C4H8-H]+;57.0698:[C4H9]+;67.0545:[C5H9-2H]+;69.0693:[C5H10-H]+;71.0851:[C5H11]+;81.0695:[C6H11-2H]+;83.0853:[C6H12-H]+;85.0649:[C5H9O]+;85.1:[C6H13]+;87.0452:[C4H5O2+H]+H+;95.0488:[C6H9O-2H]+;95.0853:[C7H13-2H]+;97.0649:[C6H9O]+;97.1013:[C7H14-H]+;109.1006:[C8H15-2H]+;111.0791:[C7H11O]+;111.117:[C8H16-H]+;115.0759:[C6H9O2+H]+H+;123.1161:[C9H17-2H]+;125.0956:[C8H13O]+;137.1333:[C10H19-2H]+;139.1125:[C9H15O]+;153.1247:[C10H17O]+;167.1432:[C11H19O]+;168.1466:[C11H19O]+H+;195.1756:[C13H23O]+ UHFFFAOYSA SRIFJCOBFTWCTM 335.35186331487097 41.0375_109.5;55.0542_98.0;57.0698_249.8;67.0545_107.6;69.0693_288.2;71.0851_107.6;81.0695_365.0;83.0853_730.0;85.0649_109.5;85.1_98.0;87.0452_151.8;95.0488_86.5;95.0853_461.1;97.0649_345.8;97.1013_730.0;109.1006_269.0;111.0791_123.0;111.117_441.9;115.0759_90.3;123.1161_140.2;125.0956_138.3;137.1333_94.1;139.1125_230.5;153.1247_115.3;167.1432_113.3;168.1466_76.8;195.1756_94.1 27 45 1352 1352_CNP0109738 0.9036459722153176 0.496466419313655 InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-12-15-13-10-11-14-16(17)18-15/h15H,2-14H2,1H3 796.0;796.0;348.0;1256.0;796.0;348.0;1256.0;796.0;708.0;348.0;708.0;1268.0;1256.0;1068.0;796.0;1256.0;1068.0;796.0;448.0;1256.0;1068.0;1256.0;1068.0;1068.0;1068.0;1068.0;1068.0 2 41.0375:[C]([C])[C];55.0542:[C]([C][C])[C];57.0698:[C]([C])[C][C];67.0545:[C]([C])[C][C][C];69.0693:[C]([C])[C][C][C];71.0851:[C]([C])[C][C][C];81.0695:[C]([C])[C][C][C][C];83.0853:[C]([C])[C][C][C][C];85.0649:[C]([C][C])[C][C]=O;85.1:[C]([C])[C][C][C][C];87.0452:[C]([C])[C]C(=O)[O];95.0488:[C]([C][C][C])[C][C]=O;95.0853:[C]([C])[C][C][C][C][C];97.0649:[C]([C][C][C])[C][C]=O;97.1013:[C]([C])[C][C][C][C][C];109.1006:[C]([C])[C][C][C][C][C][C];111.0791:[C]([C][C][C][C])[C][C]=O;111.117:[C]([C])[C][C][C][C][C][C];115.0759:[C]1[C][C][C]OC([C]1)=O;123.1161:[C]([C])[C][C][C][C][C][C][C];125.0956:[C]([C][C][C][C][C])[C][C]=O;137.1333:[C]([C])[C][C][C][C][C][C][C][C];139.1125:[C]([C])[C][C][C][C][C][C][C]=O;153.1247:[C]([C])[C][C][C][C][C][C][C][C]=O;167.1432:[C]([C])[C][C][C][C][C][C][C][C][C]=O;168.1466:[C]([C])[C][C][C][C][C][C][C][C][C]=O;195.1756:[C]([C])[C][C][C][C][C][C][C][C][C][C][C]=O 254.2245802 CNP0138261 C16H30O2 41.0375:[C3H6-H]+;55.0542:[C4H8-H]+;57.0698:[C4H9]+;67.0545:[C5H9-2H]+;69.0693:[C5H10-H]+;71.0851:[C5H11]+;81.0695:[C6H11-2H]+;83.0853:[C6H12-H]+;85.0649:[C5H8O]+H+;85.1:[C6H13]+;87.0452:[C4H6O2]+H+;95.0488:[C6H9O-2H]+;95.0853:[C7H13-2H]+;97.0649:[C6H9O]+;97.1013:[C7H14-H]+;109.1006:[C8H15-2H]+;111.0791:[C7H11O]+;111.117:[C8H16-H]+;115.0759:[C6H9O2+H]+H+;123.1161:[C9H17-2H]+;125.0956:[C8H13O]+;137.1333:[C10H19-2H]+;139.1125:[C9H15O]+;153.1247:[C10H17O]+;167.1432:[C11H19O]+;168.1466:[C11H19O]+H+;195.1756:[C13H23O]+ UHFFFAOYSA JDBCCUBGERLOBZ 334.4599475826726 41.0375_109.5;55.0542_98.0;57.0698_249.8;67.0545_107.6;69.0693_288.2;71.0851_107.6;81.0695_365.0;83.0853_730.0;85.0649_109.5;85.1_98.0;87.0452_151.8;95.0488_86.5;95.0853_461.1;97.0649_345.8;97.1013_730.0;109.1006_269.0;111.0791_123.0;111.117_441.9;115.0759_90.3;123.1161_140.2;125.0956_138.3;137.1333_94.1;139.1125_230.5;153.1247_115.3;167.1432_113.3;168.1466_76.8;195.1756_94.1 27 45 1352 1352_CNP0138261 0.9059766465670765 0.49587437079474 InChI=1S/C16H30O2/c17-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-18-16/h1-15H2 796.0;796.0;696.0;1551.0;796.0;696.0;1551.0;796.0;708.0;696.0;696.0;1551.0;808.0;796.0;1551.0;808.0;796.0;696.0;1551.0;808.0;1551.0;808.0;808.0;808.0;708.0;808.0 2 41.0375:[C]([C])[C];55.0542:[C]([C])[C][C];57.0698:[C]([C])[C][C];67.0545:[C]([C])[C][C][C];69.0693:[C]([C])[C][C][C];71.0851:[C]([C])[C][C][C];81.0695:[C]([C])[C][C][C][C];83.0853:[C]([C])[C][C][C][C];85.0649:[C]([C])[C][C][C]=O;85.1:[C]([C])[C][C][C][C];87.0452:[C]([C])[C]O[C]=O;95.0853:[C]([C])[C][C][C][C][C];97.0649:[C]([C])[C][C][C][C]=O;97.1013:[C]([C])[C][C][C][C][C];109.1006:[C]([C])[C][C][C][C][C][C];111.0791:[C]([C])[C][C][C][C][C]=O;111.117:[C]([C])[C][C][C][C][C][C];115.0759:[C]([C])[C][C][C]O[C]=O;123.1161:[C]([C])[C][C][C][C][C][C][C];125.0956:[C]([C])[C][C][C][C][C][C]=O;137.1333:[C]([C][C])[C][C][C][C][C][C][C];139.1125:[C]([C])[C][C][C][C][C][C][C]=O;153.1247:[C]([C][C])[C][C][C][C][C][C][C]=O;167.1432:[C]([C][C][C])[C][C][C][C][C][C][C]=O;168.1466:[C]([C][C][C])[C][C][C][C][C][C][C]=O;195.1756:[C]([C][C][C][C][C])[C][C][C][C][C][C][C]=O 254.2245802 CNP0181076 C16H30O2 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InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-12-15-13-11-14-16(17)18-15/h15H,2-14H2,1H3 796.0;796.0;348.0;1256.0;796.0;348.0;1256.0;796.0;1056.0;348.0;708.0;1268.0;1256.0;1068.0;796.0;1256.0;1068.0;796.0;448.0;1256.0;1068.0;1256.0;1068.0;1068.0;1068.0;1068.0;1068.0 2 41.0375:[C][C][C];55.0542:[C]([C])[C][C];57.0698:[C]([C])[C][C];67.0545:[C]([C])[C][C][C];69.0693:[C]([C])[C][C][C];71.0851:[C]([C])[C][C][C];81.0695:[C]([C])[C][C][C][C];83.0853:[C]([C])[C][C][C][C];85.0649:[C]([C])[C][C][C][O];85.1:[C]([C])[C][C][C][C];87.0452:[C][C][C]C(=O)[O];95.0488:[C]([C][C][C]=O)[C][C];95.0853:[C]([C])[C][C][C][C][C];97.0649:[C]([C][C][C]=O)[C][C];97.1013:[C]([C])[C][C][C][C][C];109.1006:[C]([C])[C][C][C][C][C][C];111.0791:[C]([C])[C][C][C][C][C]=O;111.117:[C]([C])[C][C][C][C][C][C];115.0759:[C]1[C][C]C(=O)O[C]1[C];123.1161:[C]([C])[C][C][C][C][C][C][C];125.0956:[C]([C])[C][C][C][C][C][C]=O;137.1333:[C]([C])[C][C][C][C][C][C][C][C];139.1125:[C]([C])[C][C][C][C][C][C][C]=O;153.1247:[C]([C])[C][C][C][C][C][C][C][C]=O;167.1432:[C]([C])[C][C][C][C][C][C][C][C][C]=O;168.1466:[C]([C])[C][C][C][C][C][C][C][C][C]=O;195.1756:[C]([C])[C][C][C][C][C][C][C][C][C][C][C]=O 254.2245802 CNP0270112 C16H30O2 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0.4906162136149098 InChI=1S/C16H30O2/c1-10(2)7-11(3)8-12(4)9-13(5)15-14(6)16(17)18-15/h10-15H,7-9H2,1-6H3 796.0;796.0;348.0;1256.0;796.0;696.0;1256.0;796.0;1056.0;348.0;448.0;1268.0;1256.0;1068.0;796.0;1256.0;1068.0;796.0;448.0;1256.0;1256.0;1256.0;1068.0;1068.0;1256.0;1156.0;1068.0 2 41.0375:[C]([C])[C];55.0542:[C]([C])([C])[C];57.0698:[C]([C])([C])[C];67.0545:[C]([C])[C][C][C];69.0693:[C]([C])[C][C][C];71.0851:[C]([C])[C][C][C];81.0695:[C]([C])[C][C]([C])[C];83.0853:[C]([C])[C][C]([C])[C];85.0649:[C]([C])[C]([C][C])[O];85.1:[C]([C])([C])[C][C][C];87.0452:[C]1([C])[C]OC1=O;95.0488:[C]([C])[C][C]([C])[C]=O;95.0853:[C]([C])([C])[C][C]([C])[C];97.0649:[C]([C])[C][C]([C])[C]=O;97.1013:[C]([C])([C])[C][C]([C])[C];109.1006:[C]([C])[C][C]([C])[C][C][C];111.0791:[C]([C])([C])[C][C]([C])[C]=O;111.117:[C]([C])[C][C]([C])[C][C][C];115.0759:[C]([C])[C]1[C]([C])C(=O)O1;123.1161:[C]([C])[C][C]([C])[C][C]([C])[C];125.0956:[C]([C])[C][C]([C])[C]([C][C])[O];137.1333:[C]([C])([C])[C][C]([C])[C][C]([C])[C];139.1125:[C]([C])[C][C]([C])[C][C]([C])[C]=O;153.1247:[C]([C])([C])[C][C]([C])[C][C]([C])[C]=O;167.1432:[C]([C])[C][C]([C])[C][C]([C])[C]([C][C])[O];168.1466:[C]([C])[C][C]([C])[C][C]([C])[C]([C][C])[O];195.1756:[C]([C])([C])[C][C]([C])[C][C]([C])[C][C]([C])[C]=O 254.2245802 CNP0292558 C16H30O2 41.0375:[C3H6-H]+;55.0542:[C4H8-H]+;57.0698:[C4H9]+;67.0545:[C5H9-2H]+;69.0693:[C5H10-H]+;71.0851:[C5H10]+H+;81.0695:[C6H11-2H]+;83.0853:[C6H12-H]+;85.0649:[C5H9O]+;85.1:[C6H13]+;87.0452:[C4H5O2+H]+H+;95.0488:[C6H9O-2H]+;95.0853:[C7H13-2H]+;97.0649:[C6H9O]+;97.1013:[C7H14-H]+;109.1006:[C8H15-2H]+;111.0791:[C7H11O]+;111.117:[C8H16-H]+;115.0759:[C6H9O2+H]+H+;123.1161:[C9H17-2H]+;125.0956:[C8H15O-2H]+;137.1333:[C10H19-2H]+;139.1125:[C9H15O]+;153.1247:[C10H17O]+;167.1432:[C11H21O-2H]+;168.1466:[C11H21O-H]+;195.1756:[C13H23O]+ UHFFFAOYSA CFHHQGFWTMEJQN 330.5187757022961 41.0375_109.5;55.0542_98.0;57.0698_249.8;67.0545_107.6;69.0693_288.2;71.0851_107.6;81.0695_365.0;83.0853_730.0;85.0649_109.5;85.1_98.0;87.0452_151.8;95.0488_86.5;95.0853_461.1;97.0649_345.8;97.1013_730.0;109.1006_269.0;111.0791_123.0;111.117_441.9;115.0759_90.3;123.1161_140.2;125.0956_138.3;137.1333_94.1;139.1125_230.5;153.1247_115.3;167.1432_113.3;168.1466_76.8;195.1756_94.1 27 45 1352 1352_CNP0292558 0.9096747736255025 0.4695116918605803 InChI=1S/C14H27N3O/c1-2-3-4-5-6-8-12-11-14(9-7-10-18-14)17-13(15)16-12/h12H,2-11H2,1H3,(H3,15,16,17)/p+1 796.0;796.0;348.0;1201.0;796.0;348.0;1201.0;796.0;653.0;348.0;1449.0;1158.0;1201.0;958.0;1001.0;1201.0;958.0;753.0;753.0;958.0;958.0;958.0;958.0;958.0;710.0 2 41.0375:[C]([C])[C];55.0542:[C]([C])[C][C];57.0698:[C]([C])[C][C];67.0545:[C]([C])[C][C][C];69.0693:[C]([C])[C][C][C];71.0851:[C]([C])[C][C][C];81.0695:[C]([C])[C][C][C][C];83.0853:[C]([C])[C][C][C][C];85.0649:[C]1[C][C]O[C]1[C];85.1:[C]([C])[C][C][C][C];87.0452:[N+]=[C][N][C]O[C];95.0488:[C]1[C][C]O[C]1[C][C];95.0853:[C]([C])[C][C][C][C][C];97.0649:[C]1[C][C]O[C]1[C][C];97.1013:[C]([C])[C][C][C][C][C];109.1006:[C]([C])[C][C][C][C][C][C];111.0791:[C]1[C][C]O[C]1[C][C][C];111.117:[C]([C])[C][C][C][C][C][C];115.0759:[C]1[C][C]O[C]1[N][C]=[N+];125.0956:[C]([C])[C][C][C]1[C][C][C]O1;139.1125:[C]([C])[C][C][C][C]1[C][C][C]O1;153.1247:[C]([C])[C][C][C][C][C]1[C][C][C]O1;167.1432:[C]([C])[C][C][C][C][C][C]1[C][C][C]O1;168.1466:[C]([C])[C][C][C][C][C][C]1[C][C][C]O1;195.1756:[C]([C])[C][C][C][C][C][C][C][C]1[C][C][C]O1 254.22268893609 CNP0431768 C14H28N3O+ 41.0375:[C3H6-H]+;55.0542:[C4H8-H]+;57.0698:[C4H9]+;67.0545:[C5H9-2H]+;69.0693:[C5H10-H]+;71.0851:[C5H11]+;81.0695:[C6H11-2H]+;83.0853:[C6H12-H]+;85.0649:[C5H8O]+H+;85.1:[C6H13]+;87.0452:[C3H5N2O+H]+H+;95.0488:[C6H9O-2H]+;95.0853:[C7H13-2H]+;97.0649:[C6H9O]+;97.1013:[C7H13]+;109.1006:[C8H15-2H]+;111.0791:[C7H11O]+;111.117:[C8H16-H]+;115.0759:[C5H9N2O+H]+H+;125.0956:[C8H13O]+;139.1125:[C9H15O]+;153.1247:[C10H17O]+;167.1432:[C11H19O]+;168.1466:[C11H19O]+H+;195.1756:[C13H24O-H]+ UHFFFAOYSA MZPVPUPQAKPPHF 316.3010623482516 41.0375_109.5;55.0542_98.0;57.0698_249.8;67.0545_107.6;69.0693_288.2;71.0851_107.6;81.0695_365.0;83.0853_730.0;85.0649_109.5;85.1_98.0;87.0452_151.8;95.0488_86.5;95.0853_461.1;97.0649_345.8;97.1013_730.0;109.1006_269.0;111.0791_123.0;111.117_441.9;115.0759_90.3;125.0956_138.3;139.1125_230.5;153.1247_115.3;167.1432_113.3;168.1466_76.8;195.1756_94.1 25 45 1352 1352_CNP0431768 0.5419228466731529 0.4091237505172027 InChI=1S/C16H30O2/c1-5-9-11-14(7-3)13-18-16(17)15(8-4)12-10-6-2/h12,14H,5-11,13H2,1-4H3 796.0;696.0;348.0;796.0;696.0;696.0;796.0;696.0;1091.0;808.0;696.0;1072.0;808.0;708.0;348.0;1303.0;1103.0;708.0;1203.0;696.0;360.0;1091.0 2 41.0375:[C]([C])[C];55.0542:[C]([C])[C]=[C];57.0698:[C]([C])[C][C];67.0545:[C]([C])[C]=[C][C];69.0693:[C]([C])[C]=[C][C];71.0851:[C]([C])[C][C][C];81.0695:[C]([C])[C]=[C][C][C];83.0853:[C]([C])[C]=[C][C][C];85.0649:[C]([C])[C]([C])[C][O];85.1:[C]([C])[C][C][C][C];87.0452:[C]([C])[C]C(=O)[O];95.0488:[C]([C])C(=[C][C])[C]=O;97.0649:[C]([C])C(=[C][C])[C]=O;97.1013:[C]([C])[C][C]=[C][C][C];107.0859:[C]([C])[C][C]=C([C][C])[C];109.1006:[C]([C])[C][C]=C([C][C])[C];111.0791:[C]([C])C(=[C][C][C])[C]=O;111.117:[C]([C])[C][C]=C([C][C])[C];115.0759:[C]([C])[C]([C])[C]O[C]=O;125.0956:[C]([C])[C][C]=C([C][C])[C]=O;139.1125:[C]([C])[C][C]=C([C][C])[C]O[C];195.1756:[C]([C])[C][C]=C([C][C])[C]O[C][C]([C][C])[C] 254.2245802 CNP0288341 C16H30O2 41.0375:[C3H6-H]+;55.0542:[C4H6]+H+;57.0698:[C4H9]+;67.0545:[C5H8-H]+;69.0693:[C5H8]+H+;71.0851:[C5H10]+H+;81.0695:[C6H10-H]+;83.0853:[C6H10]+H+;85.0649:[C5H10O-H]+;85.1:[C6H12]+H+;87.0452:[C4H5O2+H]+H+;95.0488:[C6H8O-H]+;97.0649:[C6H8O]+H+;97.1013:[C7H13]+;107.0859:[C8H13-2H]+;109.1006:[C8H13]+;111.0791:[C7H10O]+H+;111.117:[C8H13+H]+H+;115.0759:[C6H10O2]+H+;125.0956:[C8H13O]+;139.1125:[C9H15O]+;195.1756:[C13H23O]+ UHFFFAOYSA QSJFUJOBLOPMJZ 275.61885926137694 41.0375_109.5;55.0542_98.0;57.0698_249.8;67.0545_107.6;69.0693_288.2;71.0851_107.6;81.0695_365.0;83.0853_730.0;85.0649_109.5;85.1_98.0;87.0452_151.8;95.0488_86.5;97.0649_345.8;97.1013_730.0;107.0859_230.5;109.1006_269.0;111.0791_123.0;111.117_441.9;115.0759_90.3;125.0956_138.3;139.1125_230.5;195.1756_94.1 22 45 1352 1352_CNP0288341 0.5946195666913056 0.404053413610562 InChI=1S/C16H30O2/c1-4-5-6-7-8-9-10-11-12-13-14-18-16(17)15(2)3/h2,4-14H2,1,3H3 348.0;796.0;1091.0;348.0;1091.0;796.0;908.0;348.0;796.0;1091.0;808.0;348.0;460.0;1291.0;1091.0;796.0;1091.0;796.0;448.0;1091.0;1091.0 2 41.0375:[C](=[C])[C];55.0542:[C]([C])[C][C];57.0698:[C]([C])[C][C];69.0693:[C]([C])[C][C][C];71.0851:[C]([C])[C][C][C];83.0853:[C]([C])[C][C][C][C];85.0649:[C]([C])[C][C][C][O];85.1:[C]([C])[C][C][C][C];87.0452:C(=[C])([C])C(=O)[O];95.0488:[C]([C])O[C]C(=[C])[C];97.0649:[C]([C])O[C]C(=[C])[C];97.1013:[C]([C])[C][C][C][C][C];111.0791:[C]([C])[C]O[C]C(=[C])[C];111.117:[C]([C])[C][C][C][C][C][C];115.0759:[C]([C])OC(C(=[C])[C])=O;125.0956:[C]([C])[C][C]O[C]C(=[C])[C];139.1125:[C]([C])[C][C][C]O[C]C(=[C])[C];153.1247:[C]([C])[C][C][C][C]O[C]C(=[C])[C];167.1432:[C]([C])[C][C][C][C][C]O[C]C(=[C])[C];168.1466:[C]([C])[C][C][C][C][C][C][C][C][C][O];195.1756:[C]([C])[C][C][C][C][C][C][C]O[C]C(=[C])[C] 254.2245802 CNP0079997 C16H30O2 41.0375:[C3H5]+;55.0542:[C4H8-H]+;57.0698:[C4H9]+;69.0693:[C5H10-H]+;71.0851:[C5H11]+;83.0853:[C6H12-H]+;85.0649:[C5H10O-H]+;85.1:[C6H13]+;87.0452:[C4H5O2+H]+H+;95.0488:[C6H9O-2H]+;97.0649:[C6H9O]+;97.1013:[C7H14-H]+;111.0791:[C7H11O]+;111.117:[C8H16-H]+;115.0759:[C6H9O2+H]+H+;125.0956:[C8H13O]+;139.1125:[C9H15O]+;153.1247:[C10H17O]+;167.1432:[C11H19O]+;168.1466:[C11H22O-2H]+;195.1756:[C13H23O]+ UHFFFAOYSA GMSCBRSQMRDRCD 272.2030700960877 41.0375_109.5;55.0542_98.0;57.0698_249.8;69.0693_288.2;71.0851_107.6;83.0853_730.0;85.0649_109.5;85.1_98.0;87.0452_151.8;95.0488_86.5;97.0649_345.8;97.1013_730.0;111.0791_123.0;111.117_441.9;115.0759_90.3;125.0956_138.3;139.1125_230.5;153.1247_115.3;167.1432_113.3;168.1466_76.8;195.1756_94.1 21 45 1352 1352_CNP0079997 0.6850824492645375 0.3854216707231783 InChI=1S/C14H27N3O/c1-3-6-15-14(18)16-9-13-8-12-5-7-17(13)10-11(12)4-2/h11-13H,3-10H2,1-2H3,(H2,15,16,18)/p+1 796.0;753.0;653.0;305.0;1549.0;1044.0;1144.0;1549.0;765.0;1001.0;665.0;1101.0;653.0;1506.0;808.0;1001.0;958.0;448.0;1001.0;653.0 2 41.0375:[C]([C])[C];55.0542:[C]([C])[C][C];57.0698:[C]([C])[C][C];67.0545:[C]([C])[C]([C])[C];69.0693:[C]([C])[C][C][C];71.0851:[C]([C])[C][C][C];81.0695:[C]([C])[C]([C])[C][C];83.0853:[C]([C])[C]([C])[C][C];85.0649:[C]([C])[C][N+]=[C][N];85.1:[C]([C])[C]([C])[C][C];87.0452:[C]([C])[N+]=C([N])[O];95.0853:[C]([C])[C]([C])[C][C][C];97.0649:[C]([C])[C][N+]=[C][N][C];97.1013:[C]([C])[C]([C])[C]([C])[C];111.117:[C]([C])[C]([C])[C]([C][C])[C];115.0759:[C]([C])[C][N+]=C([N][C])[O];125.0956:[C]1[C][C][C][C]([C][N])N1[C];139.1125:[C]1[C][C]2[C][C]([C][N])N1[C][C]2;167.1432:[C]([C])[C]1[C]N2[C][C][C]1[C][C]2[C][N];195.1756:[C]([C])[C]1[C]N2[C][C][C]1[C][C]2[C][N][C]=[N+] 254.22268893609 CNP0359527 C14H28N3O+ 41.0375:[C3H6-H]+;55.0542:[C4H8-H]+;57.0698:[C4H8]+H+;67.0545:[C5H9-2H]+;69.0693:[C5H9]+;71.0851:[C5H9+H]+H+;81.0695:[C6H11-2H]+;83.0853:[C6H11]+;85.0649:[C4H8N2]+H+;85.1:[C6H11+H]+H+;87.0452:[C3H7N2O]+;95.0853:[C7H13-2H]+;97.0649:[C5H10N2-H]+;97.1013:[C7H13]+;111.117:[C8H15]+;115.0759:[C5H12N2O-H]+;125.0956:[C7H13N2]+;139.1125:[C8H14N2]+H+;167.1432:[C10H19N2]+;195.1756:[C11H19N3+H]+H+ UHFFFAOYSA QHKAUDPDEZEYSK 259.6512206515611 41.0375_109.5;55.0542_98.0;57.0698_249.8;67.0545_107.6;69.0693_288.2;71.0851_107.6;81.0695_365.0;83.0853_730.0;85.0649_109.5;85.1_98.0;87.0452_151.8;95.0853_461.1;97.0649_345.8;97.1013_730.0;111.117_441.9;115.0759_90.3;125.0956_138.3;139.1125_230.5;167.1432_113.3;195.1756_94.1 20 45 1352 1352_CNP0359527 0.49648859712256255 1.0 InChI=1S/C11H20O4/c1-2-7-3-4-9-11(14,6-7)8(12)5-10(13)15-9/h7-10,12-14H,2-6H2,1H3 1068.0;796.0;1604.0;1504.0;796.0;1256.0;1056.0;1056.0;1056.0;1392.0;1268.0;1068.0;1168.0;1256.0;1068.0;808.0;708.0;1056.0;1268.0;1156.0;1256.0;1056.0;1156.0;708.0;796.0;448.0 2 55.0175:[C][C][C][O];55.0543:[C]([C])[C][C];81.0694:[C]([C])[C][C][C][C];83.048:[C]([C])[C][C]([C])[O];83.0858:[C]([C])[C]([C][C])[C];95.0491:[C]1[C][C][C][C]([C]1)[O];97.0638:[C]1[C][C][C][C]([C]1)[O];97.1011:[C]([C])[C]([C][C][C])[C];98.1049:[C]([C])[C]([C][C][C])[C];101.0595:[C]([C])[C]O[C]([C])[O];105.069:[C]([C])[C]1[C][C][C][C][C]1;107.0858:[C]([C])[C]1[C][C][C][C][C]1;109.101:[C]([C])[C]1[C][C][C][C][C]1;111.0441:[C]1[C][C][C][C]([C]1[O])[O];123.0796:[C]([C])[C]1[C][C][C]([C][C]1)[O];125.0958:[C]([C])[C]1[C][C][C][C]([C]1)[O];126.0989:[C]([C])[C]1[C][C][C][C]([C]1)[O];129.0541:[C]1[C][C]([O])O[C]([C])[C]1[O];136.0827:[C]([C])[C]1[C][C][C]C([C]1)([C])[O];141.0533:[C]1[C][C]([O])O[C]([C])C1([C])[O];151.0764:[C]([C])[C]1[C][C][C]([C]([C]1)[O])O[C];153.0905:[C]([C])[C]1[C][C][C]([C]([C]1)[O])O[C];155.0697:[C]([C])[C]1C([C])([C][C][C]([O])O1)[O];157.1214:[C]([C])[C]1[C][C][C]C([C]1)([C][O])[O];171.1012:[C]([C])[C]1[C][C][C]([C]([C]1)[O])O[C][O];203.1271:[C]1[C][C]([C])[C]C2([C]([C][C]([O])O[C]12)[O])[O] 216.13615912 CNP0197820 C11H20O4 55.0175:[C3H2O]+H+;55.0543:[C4H8-H]+;81.0694:[C6H11-2H]+;83.048:[C5H8O-H]+;83.0858:[C6H12-H]+;95.0491:[C6H9O-2H]+;97.0638:[C6H9O]+;97.1011:[C7H13]+;98.1049:[C7H13]+H+;101.0595:[C5H9O2]+;105.069:[C8H11-2H]+;107.0858:[C8H11]+;109.101:[C8H11+H]+H+;111.0441:[C6H9O2-2H]+;123.0796:[C8H10O]+H+;125.0958:[C8H14O-H]+;126.0989:[C8H14O]+;129.0541:[C6H8O3]+H+;136.0827:[C9H14O-2H]+;141.0533:[C7H10O3-H]+;151.0764:[C9H13O2-2H]+;153.0905:[C9H13O2]+;155.0697:[C8H12O3-H]+;157.1214:[C9H16O2]+H+;171.1012:[C9H16O3-H]+;203.1271:[C10H17O4+H]+H+ UHFFFAOYSA KLWFGMYQPMZELD 388.4429959236528 55.0175_30.0;55.0543_118.6;81.0694_30.6;83.048_32.5;83.0858_168.6;95.0491_31.8;97.0638_28.7;97.1011_749.3;98.1049_40.0;101.0595_41.2;105.069_30.6;107.0858_268.5;109.101_93.7;111.0441_28.1;123.0796_31.2;125.0958_999.0;126.0989_51.2;129.0541_28.1;136.0827_29.3;141.0533_41.8;151.0764_27.5;153.0905_162.3;155.0697_29.3;157.1214_74.9;171.1012_42.5;203.1271_212.3 26 53 715 715_CNP0197820 0.44635561670506513 0.938070284812898 InChI=1S/C11H20O4/c1-2-3-4-5-6-9(11(14)15)7-8-10(12)13/h9H,2-8H2,1H3,(H,12,13)(H,14,15) 708.0;708.0;796.0;896.0;708.0;348.0;896.0;808.0;696.0;696.0;696.0;448.0;896.0;896.0;908.0;708.0;708.0;808.0 2 55.0175:[C]([C])[C]=O;55.0543:[C]([C])[C][C];95.0854:[C]([C])[C][C][C][C][C];97.1011:[C]([C])[C][C][C][C][C];98.1049:[C]([C])[C][C][C][C][C];101.0595:[C]([C])[C][C]C(=O)[O];109.101:[C]([C])[C][C][C][C][C][C];111.0441:[C]([C])[C]([C][C])C(=O)[O];123.0796:[C]([C])[C][C][C][C][C][C]=O;125.0958:[C]([C])[C][C][C][C][C][C]=O;126.0989:[C]([C])[C][C][C][C][C][C]=O;129.0541:[C]([C][C]([C])C(=O)[O])[C]=O;141.0533:[C]([C])[C]([C][C][C]=O)C(=O)[O];153.0905:[C]([C])[C][C][C][C]([C][C])C(=O)[O];155.0697:[C]([C])[C][C]([C][C][C]=O)C(=O)[O];157.1214:[C]([C])[C][C][C][C][C]([C])C(=O)[O];171.1012:[C]([C])[C][C][C]([C][C][C]=O)C(=O)[O];203.1271:[C]([C])[C][C][C][C]([C][C]C(=O)[O])C(=O)[O] 216.13615912 CNP0087070 C11H20O4 55.0175:[C3H3O]+;55.0543:[C4H8-H]+;95.0854:[C7H13-2H]+;97.1011:[C7H13]+;98.1049:[C7H13]+H+;101.0595:[C5H8O2]+H+;109.101:[C8H15-2H]+;111.0441:[C6H9O2-2H]+;123.0796:[C8H13O-2H]+;125.0958:[C8H13O]+;126.0989:[C8H13O]+H+;129.0541:[C6H7O3+H]+H+;141.0533:[C7H9O3]+;153.0905:[C9H15O2-2H]+;155.0697:[C8H11O3]+;157.1214:[C9H17O2]+;171.1012:[C9H13O3+H]+H+;203.1271:[C10H17O4+H]+H+ UHFFFAOYSA MZSHZQAODGHFPQ 364.3868318196764 55.0175_30.0;55.0543_118.6;95.0854_62.4;97.1011_749.3;98.1049_40.0;101.0595_41.2;109.101_93.7;111.0441_28.1;123.0796_31.2;125.0958_999.0;126.0989_51.2;129.0541_28.1;141.0533_41.8;153.0905_162.3;155.0697_29.3;157.1214_74.9;171.1012_42.5;203.1271_212.3 18 53 715 715_CNP0087070 0.6594395336679615 0.9120804639920448 InChI=1S/C11H20O4/c1-2-3-4-5-10(13)9-6-8(7-12)15-11(9)14/h8-10,12-13H,2-7H2,1H3 696.0;1056.0;796.0;808.0;1244.0;1168.0;696.0;708.0;708.0;1156.0;1244.0;796.0;1056.0;1156.0;1056.0;448.0;1156.0;1256.0;1168.0;1068.0;1168.0;796.0;1268.0 2 55.0175:[C]([C])[C]=O;55.0543:[C]([C])[C][C];81.0694:[C]([C])[C][C][C][C];83.048:[C]([C])[C][C]([C])[O];83.0858:[C]([C])[C][C][C][C];95.0854:[C]([C])[C][C][C][C][C];97.0638:[C]([C])[C][C][C]([C])[O];97.1011:[C]([C])[C][C][C][C][C];98.1049:[C]([C])[C][C][C][C][C];101.0595:[C]([C][C][C][O])[C][O];109.101:[C]([C])[C][C][C][C][C][C];111.0441:[C]([C])[C][C]([C][C]=O)[O];123.0796:[C]([C])[C][C][C][C][C][C]=O;125.0958:[C]([C])[C][C][C][C][C][C]=O;126.0989:[C]([C])[C][C][C][C][C][C]=O;129.0541:[C]1[C][C]([C]([C])[O])C(=O)O1;136.0827:[C]([C])[C][C][C][C][C]([C])[C]=O;141.0533:[C]([C])[C]([C]1[C][C]OC1=O)[O];153.0905:[C]([C])[C][C][C][C][C]([C])C(=O)[O];155.0697:[C]([C])[C][C]([C]1[C][C]OC1=O)[O];157.1214:[C]([C])[C][C][C][C]([C]([C])[C]=O)[O];171.1012:[C]([C])[C][C][C]([C]1[C][C]OC1=O)[O];203.1271:[C]([C])[C][C][C]([C]1[C][C]([C][O])OC1=O)[O] 216.13615912 CNP0087258 C11H20O4 55.0175:[C3H3O]+;55.0543:[C4H8-H]+;81.0694:[C6H10-H]+;83.048:[C5H9O-2H]+;83.0858:[C6H10]+H+;95.0854:[C7H12-H]+;97.0638:[C6H11O-2H]+;97.1011:[C7H12]+H+;98.1049:[C7H12+H]+H+;101.0595:[C5H9O2]+;109.101:[C8H14-H]+;111.0441:[C6H9O2-2H]+;123.0796:[C8H12O-H]+;125.0958:[C8H12O]+H+;126.0989:[C8H12O+H]+H+;129.0541:[C6H7O3+H]+H+;136.0827:[C9H14O-2H]+;141.0533:[C7H9O3]+;153.0905:[C9H14O2-H]+;155.0697:[C8H11O3]+;157.1214:[C9H16O2]+H+;171.1012:[C9H13O3+H]+H+;203.1271:[C10H17O4+H]+H+ UHFFFAOYSA PAJLATPQDCJPHT 354.29126795650524 55.0175_30.0;55.0543_118.6;81.0694_30.6;83.048_32.5;83.0858_168.6;95.0854_62.4;97.0638_28.7;97.1011_749.3;98.1049_40.0;101.0595_41.2;109.101_93.7;111.0441_28.1;123.0796_31.2;125.0958_999.0;126.0989_51.2;129.0541_28.1;136.0827_29.3;141.0533_41.8;153.0905_162.3;155.0697_29.3;157.1214_74.9;171.1012_42.5;203.1271_212.3 23 53 715 715_CNP0087258 0.5350647487222174 0.9118186585974228 InChI=1S/C11H20O4/c1-7(2)3-4-10(13)9-5-8(6-12)15-11(9)14/h7-10,12-13H,3-6H2,1-2H3 696.0;1056.0;796.0;808.0;1244.0;1168.0;708.0;708.0;708.0;1156.0;1244.0;796.0;1056.0;1156.0;1056.0;448.0;1156.0;1256.0;1168.0;1068.0;1168.0;796.0;1268.0 2 55.0175:[C]([C])[C]=O;55.0543:[C][C][C][C];81.0694:[C]([C][C]([C])[C])[C];83.048:[C]([C])[C]([C][C])[O];83.0858:[C]([C][C]([C])[C])[C];95.0854:[C]([C][C]([C])[C])[C][C];97.0638:[C]([C][C][C])[C]([C])[O];97.1011:[C]([C][C]([C])[C])[C][C];98.1049:[C]([C][C]([C])[C])[C][C];101.0595:[C]([C][C][C][O])[C][O];109.101:[C]([C][C]([C])[C])[C][C][C];111.0441:[C]([C])[C]([C]([C])[C]=O)[O];123.0796:[C]([C][C]([C])[C])[C][C][C]=O;125.0958:[C]([C][C]([C])[C])[C][C][C]=O;126.0989:[C]([C][C]([C])[C])[C][C][C]=O;129.0541:[C]1[C][C]([C]([C])[O])C(=O)O1;136.0827:[C]([C][C]([C])[C])[C][C]([C])[C]=O;141.0533:[C]([C])[C]([C]1[C][C]OC1=O)[O];153.0905:[C]([C][C]([C])[C])[C][C]([C])C(=O)[O];155.0697:[C]([C])[C]([C]1[C][C]([C])OC1=O)[O];157.1214:[C]([C][C]([C])[C])[C]([C]([C])[C]=O)[O];171.1012:[C]([C][C][C])[C]([C]1[C][C]OC1=O)[O];203.1271:[C]([C][C][C])[C]([C]1[C][C]([C][O])OC1=O)[O] 216.13615912 CNP0122116 C11H20O4 55.0175:[C3H3O]+;55.0543:[C4H8-H]+;81.0694:[C6H10-H]+;83.048:[C5H9O-2H]+;83.0858:[C6H10]+H+;95.0854:[C7H12-H]+;97.0638:[C6H11O-2H]+;97.1011:[C7H12]+H+;98.1049:[C7H12+H]+H+;101.0595:[C5H9O2]+;109.101:[C8H14-H]+;111.0441:[C6H9O2-2H]+;123.0796:[C8H12O-H]+;125.0958:[C8H12O]+H+;126.0989:[C8H12O+H]+H+;129.0541:[C6H7O3+H]+H+;136.0827:[C9H14O-2H]+;141.0533:[C7H9O3]+;153.0905:[C9H14O2-H]+;155.0697:[C8H11O3]+;157.1214:[C9H16O2]+H+;171.1012:[C9H13O3+H]+H+;203.1271:[C10H17O4+H]+H+ UHFFFAOYSA OMQVQJDDMZUVNL 354.1895714846693 55.0175_30.0;55.0543_118.6;81.0694_30.6;83.048_32.5;83.0858_168.6;95.0854_62.4;97.0638_28.7;97.1011_749.3;98.1049_40.0;101.0595_41.2;109.101_93.7;111.0441_28.1;123.0796_31.2;125.0958_999.0;126.0989_51.2;129.0541_28.1;136.0827_29.3;141.0533_41.8;153.0905_162.3;155.0697_29.3;157.1214_74.9;171.1012_42.5;203.1271_212.3 23 53 715 715_CNP0122116 0.5350126022690639 0.8930884254761448 InChI=1S/C11H20O4/c1-3-8(12)6-9-4-5-10(15-9)7(2)11(13)14/h7-10,12H,3-6H2,1-2H3,(H,13,14) 796.0;708.0;708.0;1168.0;896.0;796.0;1068.0;796.0;896.0;1168.0;696.0;808.0;1068.0;1168.0;708.0;448.0;1168.0;908.0;708.0;708.0;696.0 2 55.0175:[C]([C])[C]=O;55.0543:[C]([C])[C][C];81.0694:[C]([C])[C][C][C][C];83.048:[C]1[C][C]([C])O[C]1;83.0858:[C]([C])[C][C][C][C];95.0491:[C]1[C][C]O[C]1[C][C];95.0854:[C]([C])[C][C][C][C][C];97.0638:[C]1[C][C]O[C]1[C][C];97.1011:[C]([C])[C][C][C][C][C];98.1049:[C]([C])[C][C][C][C][C];101.0595:[C]([C])([C][C])C(=O)[O];111.0441:[C]([C])[C]([C]([C])[C]=O)[O];123.0796:[C]([C])[C][C][C]1[C][C][C]O1;125.0958:[C]([C])[C][C][C]1[C][C][C]O1;126.0989:[C]([C])[C][C][C]1[C][C][C]O1;129.0541:[C]1[C][C]O[C]1[C]C(=O)[O];141.0533:[C]1[C][C]([C])O[C]1[C]C(=O)[O];153.0905:[C]1[C][C]([C][C]([C])[O])O[C]1[C][C];157.1214:[C]1[C][C]([C][C]([C])[O])O[C]1[C][C];171.1012:[C]1[C][C]([C][C])O[C]1[C]([C])C(=O)[O];203.1271:[C]1[C][C]([C][C]([C])[O])O[C]1[C]([C])C(=O)[O] 216.13615912 CNP0141293 C11H20O4 55.0175:[C3H3O]+;55.0543:[C4H7]+;81.0694:[C6H10-H]+;83.048:[C5H8O-H]+;83.0858:[C6H10]+H+;95.0491:[C6H9O-2H]+;95.0854:[C7H12-H]+;97.0638:[C6H9O]+;97.1011:[C7H12]+H+;98.1049:[C7H12+H]+H+;101.0595:[C5H8O2]+H+;111.0441:[C6H8O2-H]+;123.0796:[C8H13O-2H]+;125.0958:[C8H13O]+;126.0989:[C8H13O]+H+;129.0541:[C6H8O3]+H+;141.0533:[C7H10O3-H]+;153.0905:[C9H15O2-2H]+;157.1214:[C9H15O2+H]+H+;171.1012:[C9H13O3+H]+H+;203.1271:[C10H17O4+H]+H+ UHFFFAOYSA HTCUURQJNZBKIA 346.9139436166916 55.0175_30.0;55.0543_118.6;81.0694_30.6;83.048_32.5;83.0858_168.6;95.0491_31.8;95.0854_62.4;97.0638_28.7;97.1011_749.3;98.1049_40.0;101.0595_41.2;111.0441_28.1;123.0796_31.2;125.0958_999.0;126.0989_51.2;129.0541_28.1;141.0533_41.8;153.0905_162.3;157.1214_74.9;171.1012_42.5;203.1271_212.3 21 53 715 715_CNP0141293 0.5909494039731736 0.8890502196762603 InChI=1S/C11H20O4/c1-3-4-5-6-9(12)7-10(15-2)8-11(13)14/h8-9,12H,3-7H2,1-2H3,(H,13,14) 708.0;696.0;796.0;808.0;896.0;708.0;708.0;708.0;908.0;808.0;708.0;708.0;796.0;448.0;896.0;1072.0;972.0;808.0;908.0 2 55.0175:[C](=[C])O[C];55.0543:[C]([C])[C][C];81.0694:[C]([C])[C][C][C][C];83.0858:[C]([C])[C][C][C][C];95.0854:[C]([C])[C][C][C][C][C];97.1011:[C]([C])[C][C][C][C][C];98.1049:[C]([C])[C][C][C][C][C];101.0595:[C]([C]C(=[C])O[C])[O];111.0441:[C]([C])([C]C(=[C])O[C])[O];125.0958:[C]([C])[C][C][C][C]([C][C])[O];126.0989:[C]([C])[C][C][C][C]([C][C])[O];129.0541:[C]([C])([C][C]=[C]C(=O)[O])[O];136.0827:[C]([C])[C][C][C][C]([C][C]=[C])[O];141.0533:[C]([C])[C]([C][C]=[C]C(=O)[O])[O];153.0905:[C]([C])[C][C][C]([C]C(=[C])O[C])[O];155.0697:[C]([C])[C][C]([C][C]=[C]C(=O)[O])[O];157.1214:[C]([C])[C][C][C][C]([C]C(=[C])[O])[O];171.1012:[C]([C])[C][C][C]([C][C]=[C]C(=O)[O])[O];203.1271:[C]([C])[C][C][C]([C]C(=[C]C(=O)[O])O[C])[O] 216.13615912 CNP0117038 C11H20O4 55.0175:[C3H3O]+;55.0543:[C4H8-H]+;81.0694:[C6H10-H]+;83.0858:[C6H10]+H+;95.0854:[C7H13-2H]+;97.1011:[C7H13]+;98.1049:[C7H13]+H+;101.0595:[C5H7O2+H]+H+;111.0441:[C6H9O2-2H]+;125.0958:[C8H14O-H]+;126.0989:[C8H14O]+;129.0541:[C6H7O3+H]+H+;136.0827:[C9H14O-2H]+;141.0533:[C7H9O3]+;153.0905:[C9H15O2-2H]+;155.0697:[C8H11O3]+;157.1214:[C9H16O2]+H+;171.1012:[C9H13O3+H]+H+;203.1271:[C10H17O4+H]+H+ UHFFFAOYSA LUKBVAKONHBHSB 345.3453308576282 55.0175_30.0;55.0543_118.6;81.0694_30.6;83.0858_168.6;95.0854_62.4;97.1011_749.3;98.1049_40.0;101.0595_41.2;111.0441_28.1;125.0958_999.0;126.0989_51.2;129.0541_28.1;136.0827_29.3;141.0533_41.8;153.0905_162.3;155.0697_29.3;157.1214_74.9;171.1012_42.5;203.1271_212.3 19 53 715 715_CNP0117038 0.41777215803020085 0.8883573618153976 InChI=1S/C11H20O4/c1-14-10(12)8-6-4-3-5-7-9-11(13)15-2/h3-9H2,1-2H3 708.0;796.0;820.0;708.0;720.0;796.0;348.0;908.0;708.0;796.0;720.0;696.0;348.0;460.0;908.0;708.0;708.0 2 55.0175:[C]([C])[C]=O;55.0543:[C]([C])[C][C];83.048:[C]([C])[C][C][C]=O;83.0858:[C]([C][C][C][C])[C];95.0491:[C][C][C][C][C][C]=O;97.0638:[C][C][C][C][C][C]=O;97.1011:[C]([C][C][C][C])[C][C];98.1049:[C]([C][C][C][C])[C][C];101.0595:[C]([C])[C]C(=O)O[C];123.0796:[C]([C][C][C][C][C]=O)[C][C];125.0958:[C]([C][C][C][C][C]=O)[C][C];126.0989:[C]([C][C][C][C][C]=O)[C][C];151.0764:[C]([C][C][C][C][C]=O)[C][C][C]=O;153.0905:[C]([C][C][C][C][C]=O)[C][C][C]=O;157.1214:[C]([C][C][C][C]C(=O)O[C])[C][C];171.1012:[C]([C][C][C][C]C(=O)[O])[C][C][C]=O;203.1271:[C]([C][C][C][C]C(=O)O[C])[C][C]C(=O)[O] 216.13615912 CNP0189349 C11H20O4 55.0175:[C3H3O]+;55.0543:[C4H8-H]+;83.048:[C5H7O]+;83.0858:[C6H12-H]+;95.0491:[C6H9O-2H]+;97.0638:[C6H9O]+;97.1011:[C7H14-H]+;98.1049:[C7H14]+;101.0595:[C5H9O2]+;123.0796:[C8H13O-2H]+;125.0958:[C8H13O]+;126.0989:[C8H13O]+H+;151.0764:[C9H12O2-H]+;153.0905:[C9H12O2]+H+;157.1214:[C9H17O2]+;171.1012:[C9H14O3]+H+;203.1271:[C10H17O4+H]+H+ UHFFFAOYSA DRUKNYVQGHETPO 345.07619507440546 55.0175_30.0;55.0543_118.6;83.048_32.5;83.0858_168.6;95.0491_31.8;97.0638_28.7;97.1011_749.3;98.1049_40.0;101.0595_41.2;123.0796_31.2;125.0958_999.0;126.0989_51.2;151.0764_27.5;153.0905_162.3;157.1214_74.9;171.1012_42.5;203.1271_212.3 17 53 715 715_CNP0189349 1.0 0.8880602714696384 InChI=1S/C11H20O4/c1-2-15-11(14)9-7-5-3-4-6-8-10(12)13/h2-9H2,1H3,(H,12,13) 708.0;696.0;896.0;820.0;708.0;696.0;348.0;908.0;708.0;360.0;796.0;696.0;348.0;448.0;908.0;708.0;708.0 2 55.0175:[C]([C])[C]=O;55.0543:[C]([C])[C][C];81.0694:[C]([C][C][C])[C][C];83.048:[C]([C])[C][C][C]=O;83.0858:[C]([C][C][C])[C][C];95.0491:[C]([C][C])[C][C][C]=O;97.0638:[C]([C][C])[C][C][C]=O;97.1011:[C]([C][C][C][C])[C][C];98.1049:[C]([C][C][C][C])[C][C];101.0595:[C]([C])[C][C]C(=O)[O];123.0796:[C]([C][C][C][C])[C][C][C]=O;125.0958:[C]([C][C][C][C])[C][C][C]=O;126.0989:[C]([C][C][C][C][C]=O)[C][C];153.0905:[C]([C][C][C][C][C]=O)[C][C][C]=O;157.1214:[C]([C])OC([C][C][C][C][C][C])=O;171.1012:[C]([C][C][C][C][C]=O)[C][C]C(=O)[O];203.1271:[C]([C][C][C][C]C(=O)O[C])[C][C]C(=O)[O] 216.13615912 CNP0155089 C11H20O4 55.0175:[C3H3O]+;55.0543:[C4H7]+;81.0694:[C6H11-2H]+;83.048:[C5H7O]+;83.0858:[C6H11]+;95.0491:[C6H9O-2H]+;97.0638:[C6H9O]+;97.1011:[C7H14-H]+;98.1049:[C7H14]+;101.0595:[C5H9O2]+;123.0796:[C8H13O-2H]+;125.0958:[C8H13O]+;126.0989:[C8H14O]+;153.0905:[C9H14O2-H]+;157.1214:[C9H17O2]+;171.1012:[C9H15O3]+;203.1271:[C10H17O4+H]+H+ UHFFFAOYSA MTRYLAXNDGUFAK 344.9607924104387 55.0175_30.0;55.0543_118.6;81.0694_30.6;83.048_32.5;83.0858_168.6;95.0491_31.8;97.0638_28.7;97.1011_749.3;98.1049_40.0;101.0595_41.2;123.0796_31.2;125.0958_999.0;126.0989_51.2;153.0905_162.3;157.1214_74.9;171.1012_42.5;203.1271_212.3 17 53 715 715_CNP0155089 0.8719392540024208 0.8838953501501905 InChI=1S/C11H20O4/c1-3-8(12)6-9-4-5-10(13)7(2)11(14)15-9/h7-10,12-13H,3-6H2,1-2H3 808.0;796.0;708.0;1256.0;1168.0;1068.0;1056.0;1244.0;1068.0;1056.0;1168.0;1168.0;1068.0;796.0;1068.0;1168.0;708.0;448.0;1156.0;1268.0;1068.0;1068.0;696.0 2 55.0175:[C]([C])[C]=O;55.0543:[C]([C])[C][C];81.0694:[C]([C])[C][C][C][C];83.048:[C]([C])([C][C])[C]=O;83.0858:[C]([C])[C][C][C][C];95.0491:[C]([C])[C][C]([C])[C]=O;95.0854:[C]([C])[C][C][C][C][C];97.0638:[C]([C])[C][C]([C])[C]=O;97.1011:[C]([C])[C][C][C][C][C];98.1049:[C]([C])[C][C][C][C][C];101.0595:[C]([C])([C]([C])[O])[C]=O;111.0441:[C]([C])[C][C][C]O[C]=O;123.0796:[C]([C])[C][C][C][C][C][C][O];125.0958:[C]([C])[C][C][C][C][C][C][O];126.0989:[C]([C])[C][C][C][C][C][C][O];129.0541:[C]1[C][C]OC([C][C]1[O])=O;141.0533:[C]1[C][C]([C])OC([C][C]1[O])=O;151.0764:[C]([C])[C][C][C]([C])OC([C][C])=O;153.0905:[C]([C])[C][C][C]([C])OC([C][C])=O;155.0697:[C]([C])C(=O)O[C]([C])[C][C]([C])[O];157.1214:[C]([C][C][C][C]([C])[O])[C]([C][C])[O];171.1012:[C]([C])[C]([C][C]([C])OC([C][C])=O)[O];203.1271:[C]1[C][C]([C][C]([C])[O])OC([C]([C])[C]1[O])=O 216.13615912 CNP0208171 C11H20O4 55.0175:[C3H4O-H]+;55.0543:[C4H7]+;81.0694:[C6H10-H]+;83.048:[C5H6O]+H+;83.0858:[C6H10]+H+;95.0491:[C6H8O-H]+;95.0854:[C7H12-H]+;97.0638:[C6H8O]+H+;97.1011:[C7H12]+H+;98.1049:[C7H12+H]+H+;101.0595:[C5H8O2]+H+;111.0441:[C6H8O2-H]+;123.0796:[C8H13O-2H]+;125.0958:[C8H13O]+;126.0989:[C8H13O]+H+;129.0541:[C6H8O3]+H+;141.0533:[C7H10O3-H]+;151.0764:[C9H13O2-2H]+;153.0905:[C9H13O2]+;155.0697:[C8H13O3-2H]+;157.1214:[C9H17O2]+;171.1012:[C9H16O3-H]+;203.1271:[C10H17O4+H]+H+ UHFFFAOYSA IQBNPOCCTRIDCK 343.3429578953261 55.0175_30.0;55.0543_118.6;81.0694_30.6;83.048_32.5;83.0858_168.6;95.0491_31.8;95.0854_62.4;97.0638_28.7;97.1011_749.3;98.1049_40.0;101.0595_41.2;111.0441_28.1;123.0796_31.2;125.0958_999.0;126.0989_51.2;129.0541_28.1;141.0533_41.8;151.0764_27.5;153.0905_162.3;155.0697_29.3;157.1214_74.9;171.1012_42.5;203.1271_212.3 23 53 715 715_CNP0208171 0.5806437174457953 0.8582012717191452 InChI=1S/C11H20O4/c1-2-3-4-5-9(13)10-8(6-12)7-15-11(10)14/h8-10,12-13H,2-7H2,1H3 696.0;1068.0;796.0;808.0;1244.0;1156.0;696.0;708.0;796.0;1156.0;1244.0;796.0;1056.0;1156.0;1044.0;448.0;1256.0;1068.0;1168.0;1144.0;796.0 2 55.0175:[C]([C])[C][O];55.0543:[C]([C])[C][C];81.0694:[C]([C])[C][C][C][C];83.048:[C]([C])[C][C]([C])[O];83.0858:[C]([C])[C][C][C][C];95.0854:[C]([C])[C][C][C][C][C];97.0638:[C]([C])[C][C][C]([C])[O];97.1011:[C]([C])[C][C][C][C][C];98.1049:[C]([C])[C][C][C][C][C];101.0595:[C]([C][O])[C][C]([C])[O];111.0441:[C]([C])[C][C]([C][C]=O)[O];123.0796:[C]([C])[C][C][C][C][C][C]=O;125.0958:[C]([C])[C][C][C][C][C][C]=O;126.0989:[C]([C])[C][C][C][C]([C][C])[O];129.0541:[C]1[C]OC([C]1[C]([C])[O])=O;141.0533:[C]([C])[C]([C]1[C][C]OC1=O)[O];153.0905:[C]([C])[C][C][C][C][C]C(=O)O[C];155.0697:[C]([C])[C][C]([C]1[C][C]OC1=O)[O];157.1214:[C]([C])[C][C][C][C]([C][C][C][O])[O];171.1012:[C]([C])[C][C][C][C]([C]C(=O)O[C])[O];203.1271:[C]([C])[C][C][C]([C]1[C]([C][O])[C]OC1=O)[O] 216.13615912 CNP0316277 C11H20O4 55.0175:[C3H3O]+;55.0543:[C4H8-H]+;81.0694:[C6H10-H]+;83.048:[C5H9O-2H]+;83.0858:[C6H10]+H+;95.0854:[C7H12-H]+;97.0638:[C6H11O-2H]+;97.1011:[C7H12]+H+;98.1049:[C7H12+H]+H+;101.0595:[C5H9O2]+;111.0441:[C6H9O2-2H]+;123.0796:[C8H11O]+;125.0958:[C8H11O+H]+H+;126.0989:[C8H15O-H]+;129.0541:[C6H7O3+H]+H+;141.0533:[C7H9O3]+;153.0905:[C9H14O2-H]+;155.0697:[C8H11O3]+;157.1214:[C9H18O2-H]+;171.1012:[C9H16O3-H]+;203.1271:[C10H17O4+H]+H+ UHFFFAOYSA ONFPUQOPHZOEKF 333.3622730920736 55.0175_30.0;55.0543_118.6;81.0694_30.6;83.048_32.5;83.0858_168.6;95.0854_62.4;97.0638_28.7;97.1011_749.3;98.1049_40.0;101.0595_41.2;111.0441_28.1;123.0796_31.2;125.0958_999.0;126.0989_51.2;129.0541_28.1;141.0533_41.8;153.0905_162.3;155.0697_29.3;157.1214_74.9;171.1012_42.5;203.1271_212.3 21 53 715 715_CNP0316277 0.5812781949859588 0.8364663001414662 InChI=1S/C11H20O4/c1-7(2)3-4-9(13)10-8(5-12)6-15-11(10)14/h7-10,12-13H,3-6H2,1-2H3 696.0;1068.0;796.0;808.0;1156.0;708.0;708.0;796.0;1156.0;1244.0;796.0;1056.0;1156.0;1044.0;448.0;1068.0;1168.0;1144.0;796.0 2 55.0175:[C]([C])[C][O];55.0543:[C][C][C][C];81.0694:[C]([C][C]([C])[C])[C];83.0858:[C]([C][C]([C])[C])[C];95.0854:[C]([C][C]([C])[C])[C][C];97.0638:[C]([C][C][C])[C]([C])[O];97.1011:[C]([C][C]([C])[C])[C][C];98.1049:[C]([C][C]([C])[C])[C][C];101.0595:[C]([C][O])[C][C]([C])[O];123.0796:[C]([C][C]([C])[C])[C][C][C]=O;125.0958:[C]([C][C]([C])[C])[C][C][C]=O;126.0989:[C]([C][C]([C])[C])[C]([C][C])[O];129.0541:[C]1[C]OC([C]1[C]([C])[O])=O;141.0533:[C]([C])[C]([C]1[C][C]OC1=O)[O];153.0905:[C]([C][C]([C])[C])[C][C]C(=O)O[C];155.0697:[C]([C])[C]([C]1[C]([C])[C]OC1=O)[O];157.1214:[C]([C][C]([C])[C])[C]([C][C][C][O])[O];171.1012:[C]([C][C]([C])[C])[C]([C]C(=O)O[C])[O];203.1271:[C]([C][C][C])[C]([C]1[C]([C][O])[C]OC1=O)[O] 216.13615912 CNP0377383 C11H20O4 55.0175:[C3H3O]+;55.0543:[C4H8-H]+;81.0694:[C6H10-H]+;83.0858:[C6H10]+H+;95.0854:[C7H12-H]+;97.0638:[C6H11O-2H]+;97.1011:[C7H12]+H+;98.1049:[C7H12+H]+H+;101.0595:[C5H9O2]+;123.0796:[C8H11O]+;125.0958:[C8H11O+H]+H+;126.0989:[C8H15O-H]+;129.0541:[C6H7O3+H]+H+;141.0533:[C7H9O3]+;153.0905:[C9H14O2-H]+;155.0697:[C8H11O3]+;157.1214:[C9H18O2-H]+;171.1012:[C9H16O3-H]+;203.1271:[C10H17O4+H]+H+ UHFFFAOYSA XFLPHFRVXZHTDQ 324.9194756161245 55.0175_30.0;55.0543_118.6;81.0694_30.6;83.0858_168.6;95.0854_62.4;97.0638_28.7;97.1011_749.3;98.1049_40.0;101.0595_41.2;123.0796_31.2;125.0958_999.0;126.0989_51.2;129.0541_28.1;141.0533_41.8;153.0905_162.3;155.0697_29.3;157.1214_74.9;171.1012_42.5;203.1271_212.3 19 53 715 715_CNP0377383 0.5769490188098619 0.8270525015147783 InChI=1S/C11H20O4/c1-2-9(12)10-6-8(7-15-10)4-3-5-11(13)14/h8-10,12H,2-7H2,1H3,(H,13,14) 708.0;1244.0;1044.0;1156.0;896.0;796.0;1256.0;1056.0;348.0;1156.0;796.0;808.0;696.0;448.0;1068.0;908.0;708.0;708.0;808.0 2 55.0175:[C]([C])[C]=O;55.0543:[C]([C])[C][C];81.0694:[C]([C][C])[C]([C])[C];83.048:[C]1([C])[C][C]O[C]1;83.0858:[C]([C][C])[C]([C])[C];95.0491:[C]([C][C][C]=O)[C][C];97.0638:[C]([C])[C]1[C][C]O[C]1;101.0595:[C]([C][C]C(=O)[O])[C];111.0441:[C]([C][C][C]=O)[C][C][O];123.0796:[C]([C])[C][C]1[C][C]([C])[C]O1;125.0958:[C]([C])[C][C]1[C][C]([C])[C]O1;126.0989:[C]([C])[C][C]1[C][C]([C])[C]O1;129.0541:[C]([C][C]C(=O)[O])[C][C][O];141.0533:[C]([C][C]C(=O)[O])[C][C]O[C];153.0905:[C]([C][C])[C]1[C][C]([C]([C])[O])O[C]1;155.0697:[C]([C][C]C(=O)[O])[C][C][C][C][O];157.1214:[C]([C])[C]([C]1[C][C]([C][C])[C]O1)[O];171.1012:[C]([C][C]C(=O)[O])[C]1[C][C]([C])O[C]1;203.1271:[C]([C][C]C(=O)[O])[C]1[C][C]([C]([C])[O])O[C]1 216.13615912 CNP0163162 C11H20O4 55.0175:[C3H3O]+;55.0543:[C4H7]+;81.0694:[C6H10-H]+;83.048:[C5H8O-H]+;83.0858:[C6H10]+H+;95.0491:[C6H8O-H]+;97.0638:[C6H10O-H]+;101.0595:[C5H8O2]+H+;111.0441:[C6H7O2]+;123.0796:[C8H13O-2H]+;125.0958:[C8H13O]+;126.0989:[C8H13O]+H+;129.0541:[C6H10O3-H]+;141.0533:[C7H11O3-2H]+;153.0905:[C9H15O2-2H]+;155.0697:[C8H13O3-2H]+;157.1214:[C9H17O2]+;171.1012:[C9H13O3+H]+H+;203.1271:[C10H17O4+H]+H+ UHFFFAOYSA KOGNSOVIFNEWCD 321.26275147455186 55.0175_30.0;55.0543_118.6;81.0694_30.6;83.048_32.5;83.0858_168.6;95.0491_31.8;97.0638_28.7;101.0595_41.2;111.0441_28.1;123.0796_31.2;125.0958_999.0;126.0989_51.2;129.0541_28.1;141.0533_41.8;153.0905_162.3;155.0697_29.3;157.1214_74.9;171.1012_42.5;203.1271_212.3 19 53 715 715_CNP0163162 0.6070237819100494 0.8011088975900361 InChI=1S/C11H20O4/c1-4-14-9(12)7-11(13)5-6-15-10(2,3)8-11/h13H,4-8H2,1-3H3 1068.0;1244.0;808.0;1268.0;1244.0;820.0;808.0;920.0;1256.0;360.0;1056.0;448.0;1156.0;908.0;708.0;708.0;796.0 2 55.0175:[C]([C])([C])[O];55.0543:[C]([C])([C])[C];83.048:[C]([C])O[C]([C])[C];97.0638:[C]([C])([C])[C][C]([C])[O];101.0595:[C]([C]C([C])([C])[O])[O];111.0441:[C]([C])OC([C][C][C])=O;123.0796:[C]1[C][C]([C])[C]C([C])([C])O1;125.0958:[C]1[C][C]([C])[C]C([C])([C])O1;126.0989:[C]1[C][C]([C])[C]C([C])([C])O1;129.0541:[C]([C])OC([C][C]([C])[O])=O;141.0533:[C]([C])OC([C][C][C][C][O])=O;151.0764:[C]([C])OC([C][C][C][C]([C])[C])=O;153.0905:[C]1[C][C]([C][C]=O)[C]C([C])([C])O1;155.0697:[C]1[C]C([C][C]=O)([C][C]([C])O1)[O];157.1214:[C]1[C][C]([C][C]=O)[C]C([C])([C])O1;171.1012:[C]1[C]C([C][C]=O)([C]C([C])([C])O1)[O];203.1271:[C]1[C]C([C]C(=O)O[C])([C]C([C])([C])O1)[O] 216.13615912 CNP0367591 C11H20O4 55.0175:[C3H5O-2H]+;55.0543:[C4H8-H]+;83.048:[C5H9O-2H]+;97.0638:[C6H11O-2H]+;101.0595:[C5H9O2]+;111.0441:[C6H8O2-H]+;123.0796:[C8H13O-2H]+;125.0958:[C8H13O]+;126.0989:[C8H13O]+H+;129.0541:[C6H10O3-H]+;141.0533:[C7H9O3]+;151.0764:[C9H13O2-2H]+;153.0905:[C9H14O2-H]+;155.0697:[C8H12O3-H]+;157.1214:[C9H14O2+2H]+H+;171.1012:[C9H15O3]+;203.1271:[C10H17O4+H]+H+ UHFFFAOYSA XVUNXYZHZYCXHC 311.1851402409684 55.0175_30.0;55.0543_118.6;83.048_32.5;97.0638_28.7;101.0595_41.2;111.0441_28.1;123.0796_31.2;125.0958_999.0;126.0989_51.2;129.0541_28.1;141.0533_41.8;151.0764_27.5;153.0905_162.3;155.0697_29.3;157.1214_74.9;171.1012_42.5;203.1271_212.3 17 53 715 715_CNP0367591 0.5083070891406047 0.7914967532126638 InChI=1S/C11H20O4/c1-5(2)8-7(11(14)15)4-6(3)9(12)10(8)13/h5-10,12-13H,4H2,1-3H3,(H,14,15) 1156.0;1056.0;796.0;1144.0;896.0;1044.0;708.0;1044.0;696.0;1156.0;1044.0;1044.0;696.0;448.0;1144.0;1056.0;1156.0;1056.0;796.0;1256.0 2 55.0175:[C]([C])[C]=O;55.0543:[C]([C])([C])[C];81.0694:[C]([C])([C])[C][C][C];83.048:[C]([C])([C][C])[C][O];83.0858:[C]([C])([C])[C][C][C];95.0491:[C]([C])([C])[C][C][C]=O;97.0638:[C]([C])([C])[C]([C])[C][O];101.0595:[C]([C])[C][C]C(=O)[O];109.101:[C]([C])([C])[C][C][C][C][C];111.0441:[C]([C])([C][C]C(=O)[O])[C];125.0958:[C]([C])([C])[C][C]([C][C][C])[O];126.0989:[C]([C])([C])[C][C]([C][C][C])[O];129.0541:[C]([C])([C][C]C(=O)[O])[C][O];136.0827:[C]([C])([C])[C][C]([C][C][C])[C]=O;141.0533:[C]([C])([C][C]C(=O)[O])[C][C][O];153.0905:[C]([C])[C]1[C][C][C]([C])[C]([C]1[O])[O];155.0697:[C]1([C])[C][C]([C][C]([C]1)[O])C(=O)[O];157.1214:[C]([C])([C])[C][C]([C][C][C])C(=O)[O];171.1012:[C]([C])[C]([C]([C][C][C])C(=O)[O])[C][O];203.1271:[C]([C])[C]1[C]([C][C]([C])[C]([C]1[O])[O])C(=O)[O] 216.13615912 CNP0328756 C11H20O4 55.0175:[C3H2O]+H+;55.0543:[C4H8-H]+;81.0694:[C6H10-H]+;83.048:[C5H7O]+;83.0858:[C6H10]+H+;95.0491:[C6H8O-H]+;97.0638:[C6H9O]+;101.0595:[C5H8O2]+H+;109.101:[C8H14-H]+;111.0441:[C6H7O2]+;125.0958:[C8H14O-H]+;126.0989:[C8H14O]+;129.0541:[C6H10O3-H]+;136.0827:[C9H14O-2H]+;141.0533:[C7H10O3-H]+;153.0905:[C9H15O2-2H]+;155.0697:[C8H11O3]+;157.1214:[C9H16O2]+H+;171.1012:[C9H15O3]+;203.1271:[C10H17O4+H]+H+ UHFFFAOYSA JHSRSEOMALBHGQ 307.4513700817712 55.0175_30.0;55.0543_118.6;81.0694_30.6;83.048_32.5;83.0858_168.6;95.0491_31.8;97.0638_28.7;101.0595_41.2;109.101_93.7;111.0441_28.1;125.0958_999.0;126.0989_51.2;129.0541_28.1;136.0827_29.3;141.0533_41.8;153.0905_162.3;155.0697_29.3;157.1214_74.9;171.1012_42.5;203.1271_212.3 20 53 715 715_CNP0328756 0.5250014728826706 0.7870576817694518 InChI=1S/C11H20O4/c1-2-9(13)10-6-7-5-8(3-4-12)14-11(7)15-10/h7-13H,2-6H2,1H3 796.0;1168.0;1068.0;908.0;1056.0;708.0;796.0;1168.0;1168.0;1056.0;348.0;808.0;448.0;796.0;1168.0;1068.0;1168.0;808.0 2 55.0175:[C][C][C][O];55.0543:[C][C][C][C];83.048:[C]1[C][C]([C])O[C]1;95.0491:[C][C][C]1[C][C][C]O1;97.0638:[C]1([C][C]([C])O[C]1)[C];101.0595:[C]([C])[C]([C]([C])[O])[O];111.0441:[C]12[C][C]O[C]1O[C][C]2;123.0796:[C]([C])[C][C]1[C][C]([C])[C]O1;125.0958:[C]([C])[C][C]1[C][C]([C])[C]O1;126.0989:[C]([C])[C][C]1[C][C]([C])[C]O1;129.0541:[C]([C][C]1[C][C][C](O1)[O])[O];141.0533:[C]12[C][C]O[C]1O[C]([C]2)[C][O];151.0764:[C]([C])[C][C]1[C][C]2[C][C]O[C]2O1;153.0905:[C]([C])[C][C]1[C][C]2[C][C]O[C]2O1;155.0697:[C]12[C][C]O[C]1O[C]([C]2)[C]([C])[O];157.1214:[C]([C])[C]([C]1[C][C]([C][C])[C]O1)[O];171.1012:[C]([C])[C]([C]1[C][C]2[C][C]O[C]2O1)[O];203.1271:[C]([C][C]1[C][C]2[C][C]([C]([C])[O])O[C]2O1)[O] 216.13615912 CNP0249063 C11H20O4 55.0175:[C3H4O-H]+;55.0543:[C4H6]+H+;83.048:[C5H7O]+;95.0491:[C6H8O-H]+;97.0638:[C6H9O]+;101.0595:[C5H10O2-H]+;111.0441:[C6H8O2-H]+;123.0796:[C8H12O-H]+;125.0958:[C8H12O]+H+;126.0989:[C8H12O+H]+H+;129.0541:[C6H10O3-H]+;141.0533:[C7H10O3-H]+;151.0764:[C9H13O2-2H]+;153.0905:[C9H13O2]+;155.0697:[C8H12O3-H]+;157.1214:[C9H15O2+H]+H+;171.1012:[C9H15O3]+;203.1271:[C10H17O4+H]+H+ UHFFFAOYSA PYTGTFSBNRHFEC 305.7270438712508 55.0175_30.0;55.0543_118.6;83.048_32.5;95.0491_31.8;97.0638_28.7;101.0595_41.2;111.0441_28.1;123.0796_31.2;125.0958_999.0;126.0989_51.2;129.0541_28.1;141.0533_41.8;151.0764_27.5;153.0905_162.3;155.0697_29.3;157.1214_74.9;171.1012_42.5;203.1271_212.3 18 53 715 715_CNP0249063 0.3914920520709388 0.7665937769538227 InChI=1S/C11H20O4/c1-3-4-8-6-9(13)11(14)10(15-8)5-7(2)12/h8-11,13-14H,3-6H2,1-2H3 1056.0;1168.0;808.0;1268.0;1256.0;1068.0;1168.0;908.0;708.0;1168.0;696.0;1268.0;1068.0;796.0;708.0;448.0;1168.0;1539.0;1439.0;796.0 2 55.0175:[C]([C][C])=O;55.0543:[C]([C])[C][C];79.054:[C]([C])[C][C][C][C];81.0694:[C]([C])[C][C][C][C];83.048:C([C])([C][C][C])=O;83.0858:[C]([C])[C][C][C][C];95.0491:[C]([C])[C][C]([C][C])[O];97.0638:[C]([C])[C][C]([C][C])[O];101.0595:C([C])([C][C][C][O])=O;111.0441:C([C])([C][C][C]([C])[O])=O;125.0958:[C]([C])[C][C]O[C][C][C][C];126.0989:[C]([C])[C][C]O[C][C][C][C];129.0541:[C]1([C])[C][C]([C]([C]O1)[O])[O];141.0533:C([C])([C][C]([C]([C][C])[O])[O])=O;151.0764:[C]([C])[C][C]O[C]([C]C([C])=O)[C];153.0905:[C]([C])[C][C]1[C][C][C]([C]([C])O1)[O];155.0697:C([C])([C][C]1[C]([C][C][C]O1)[O])=O;157.1214:[C]([C])[C][C]([C])O[C][C]C([C])=O;171.1012:[C]([C])[C][C]O[C]([C]C([C])=O)[C][O];203.1271:[C]([C])[C]1[C][C]([C]([C]([C]C([C])=O)O1)[O])[O] 216.13615912 CNP0258901 C11H20O4 55.0175:[C3H3O]+;55.0543:[C4H8-H]+;79.054:[C6H9-2H]+;81.0694:[C6H9]+;83.048:[C5H5O+H]+H+;83.0858:[C6H9+H]+H+;95.0491:[C6H9O-2H]+;97.0638:[C6H9O]+;101.0595:[C5H8O2]+H+;111.0441:[C6H8O2-H]+;125.0958:[C8H14O-H]+;126.0989:[C8H14O]+;129.0541:[C6H10O3-H]+;141.0533:[C7H10O3-H]+;151.0764:[C9H13O2-2H]+;153.0905:[C9H15O2-2H]+;155.0697:[C8H11O3]+;157.1214:[C9H16O2]+H+;171.1012:[C9H16O3-H]+;203.1271:[C10H17O4+H]+H+ UHFFFAOYSA VNJOJEJARUEZQD 297.77798337637137 55.0175_30.0;55.0543_118.6;79.054_137.4;81.0694_30.6;83.048_32.5;83.0858_168.6;95.0491_31.8;97.0638_28.7;101.0595_41.2;111.0441_28.1;125.0958_999.0;126.0989_51.2;129.0541_28.1;141.0533_41.8;151.0764_27.5;153.0905_162.3;155.0697_29.3;157.1214_74.9;171.1012_42.5;203.1271_212.3 20 53 715 715_CNP0258901 0.4719159280505661 0.7526162608957306 InChI=1S/C11H20O4/c1-8-6-9(14)15-11(8,3)10(2,7-13)4-5-12/h8,12-13H,4-7H2,1-3H3 1144.0;1056.0;1056.0;796.0;696.0;908.0;796.0;808.0;1268.0;1068.0;348.0;896.0;448.0;1156.0;1056.0;1044.0 2 55.0175:[C][C][C]=O;55.0543:[C]([C])[C][C];83.048:[C][C][C]([C])[C][O];95.0491:[C]([C])([C][C]=O)[C][C];97.0638:[C]([C])([C][C]=O)[C][C];101.0595:[C]1[C]C(=O)O[C]1[C];125.0958:[C]([C][C]([C])[C]([C])[C][C])[O];126.0989:[C]([C][C]([C])[C]([C])[C][C])[O];129.0541:[C]([C])([C][O])[C]([C])O[C]=O;141.0533:[C]([C][C]([C])[C]([C])O[C]=O)[O];151.0764:[C]1([C])[C]C(=O)OC1([C])[C]([C])[C];153.0905:[C]1([C])[C]C(=O)OC1([C])[C]([C])[C];155.0697:[C]1[C]C(=O)OC1([C])[C]([C])[C][O];157.1214:[C]([C]C([C])([C][O])[C]([C])[C][C])[O];171.1012:[C]1([C])[C]C(=O)OC1([C])[C]([C])[C][O];203.1271:[C]([C]C([C])([C][O])C1([C])[C][C]C(=O)O1)[O] 216.13615912 CNP0110341 C11H20O4 55.0175:[C3H3O]+;55.0543:[C4H7]+;83.048:[C5H9O-2H]+;95.0491:[C6H9O-2H]+;97.0638:[C6H9O]+;101.0595:[C5H6O2+2H]+H+;125.0958:[C8H14O-H]+;126.0989:[C8H14O]+;129.0541:[C6H9O3]+;141.0533:[C7H10O3-H]+;151.0764:[C9H12O2-H]+;153.0905:[C9H12O2]+H+;155.0697:[C8H12O3-H]+;157.1214:[C9H18O2-H]+;171.1012:[C9H15O3]+;203.1271:[C10H17O4+H]+H+ UHFFFAOYSA WYLQQPWYPVPOEP 292.3485151631951 55.0175_30.0;55.0543_118.6;83.048_32.5;95.0491_31.8;97.0638_28.7;101.0595_41.2;125.0958_999.0;126.0989_51.2;129.0541_28.1;141.0533_41.8;151.0764_27.5;153.0905_162.3;155.0697_29.3;157.1214_74.9;171.1012_42.5;203.1271_212.3 16 53 715 715_CNP0110341 0.5044937905111226 0.7371849318924916 InChI=1S/C11H20O4/c1-5-6(2)8(12)11(4)9(13)7(3)10(14)15-11/h6-9,12-13H,5H2,1-4H3 808.0;708.0;1256.0;1244.0;1056.0;1268.0;1068.0;1256.0;808.0;1168.0;1268.0;1056.0;448.0;708.0;1168.0;1068.0;348.0 2 55.0175:[C]([C])[C]=O;83.048:[C]([C])[C]([C][C])[O];93.0697:[C]([C])[C]([C])[C][C][C];95.0854:[C]([C])[C]([C])[C][C][C];97.0638:[C]([C])([C])[C]([C][C])[O];97.1011:[C]([C])[C]([C])[C][C][C];98.1049:[C]([C])[C]([C])[C][C][C];101.0595:[C]([C])[C]([C]([C])[O])[O];111.0441:[C]1([C])[C][C]([C])OC1=O;125.0958:[C]([C])[C]([C])[C][C]([C])[C][O];126.0989:[C]([C])[C]([C])[C][C]([C])[C][O];129.0541:[C]1([C])[C]([C]([C])OC1=O)[O];141.0533:[C]1([C])[C](C([C])([C])OC1=O)[O];155.0697:[C]([C])[C]([C]([C])OC([C][C])=O)[O];157.1214:[C]([C])([C])[C]([C]([C])[C]([C][C])[O])[O];171.1012:[C]([C])[C]C1([C])[C]([C]([C])C(=O)O1)[O];203.1271:[C]([C])([C])[C](C1([C])[C]([C]([C])C(=O)O1)[O])[O] 216.13615912 CNP0242414 C11H20O4 55.0175:[C3H4O-H]+;83.048:[C5H9O-2H]+;93.0697:[C7H11-2H]+;95.0854:[C7H11]+;97.0638:[C6H11O-2H]+;97.1011:[C7H11+H]+H+;98.1049:[C7H11+2H]+H+;101.0595:[C5H9O2]+;111.0441:[C6H6O2]+H+;125.0958:[C8H14O-H]+;126.0989:[C8H14O]+;129.0541:[C6H9O3]+;141.0533:[C7H9O3]+;155.0697:[C8H13O3-2H]+;157.1214:[C9H17O2]+;171.1012:[C9H13O3+H]+H+;203.1271:[C10H17O4+H]+H+ UHFFFAOYSA ZLPYRTWWIYGUAW 286.35432349409336 55.0175_30.0;83.048_32.5;93.0697_87.4;95.0854_62.4;97.0638_28.7;97.1011_749.3;98.1049_40.0;101.0595_41.2;111.0441_28.1;125.0958_999.0;126.0989_51.2;129.0541_28.1;141.0533_41.8;155.0697_29.3;157.1214_74.9;171.1012_42.5;203.1271_212.3 17 53 715 715_CNP0242414 0.5068714653013537 0.7044603844102251 InChI=1S/C11H20O4/c1-4-14-10(12)5-6-11(13)15-8-7-9(2)3/h9H,4-8H2,1-3H3 1291.0;808.0;808.0;1291.0;1303.0;808.0;1203.0;1291.0;360.0;348.0;448.0;1303.0;1291.0;1191.0;360.0 2 55.0175:[C]([C])[C]=O;55.0543:[C][C][C][C];83.048:[C]([C])O[C][C][C];97.0638:[C]([C][C]([C])[C])O[C];101.0595:[C]([C])OC([C][C])=O;111.0441:[C]([C])O[C][C][C][C]=O;125.0958:[C]([C])[C]O[C][C][C]([C])[C];126.0989:[C]([C])[C]O[C][C][C]([C])[C];129.0541:[C]([C])OC([C][C][C]=O)=O;141.0533:[C]([C])O[C][C][C]C(=O)O[C];153.0905:[C]([C][C])C(=O)O[C][C][C]([C])[C];155.0697:[C]([C][C]=O)C(=O)O[C][C][C][C];157.1214:[C]([C][C])C(=O)O[C][C][C]([C])[C];171.1012:[C]([C][C]=O)C(=O)O[C][C][C]([C])[C];203.1271:[C]([C]C(=O)O[C])C(=O)O[C][C][C]([C])[C] 216.13615912 CNP0376827 C11H20O4 55.0175:[C3H4O-H]+;55.0543:[C4H8-H]+;83.048:[C5H9O-2H]+;97.0638:[C6H11O-2H]+;101.0595:[C5H9O2]+;111.0441:[C6H9O2-2H]+;125.0958:[C8H15O-2H]+;126.0989:[C8H15O-H]+;129.0541:[C6H9O3]+;141.0533:[C7H11O3-2H]+;153.0905:[C9H15O2-2H]+;155.0697:[C8H12O3-H]+;157.1214:[C9H15O2+H]+H+;171.1012:[C9H15O3]+;203.1271:[C10H17O4+H]+H+ UHFFFAOYSA GCXHTVAWZRIFAV 273.64270222983595 55.0175_30.0;55.0543_118.6;83.048_32.5;97.0638_28.7;101.0595_41.2;111.0441_28.1;125.0958_999.0;126.0989_51.2;129.0541_28.1;141.0533_41.8;153.0905_162.3;155.0697_29.3;157.1214_74.9;171.1012_42.5;203.1271_212.3 15 53 715 715_CNP0376827 0.39202708694150795 0.6671995483476869 InChI=1S/C11H20O4/c1-3-11(14)10(8-12)6-4-5-7-15-9(2)13/h5,7,10-12,14H,3-4,6,8H2,1-2H3 808.0;796.0;708.0;896.0;796.0;360.0;1291.0;808.0;796.0;448.0;448.0;808.0;708.0 2 55.0175:[C]([C])=[C][O];55.0543:[C]([C][C])=[C];83.048:[C]([C])[C]([C][C])[O];95.0491:[C]([C][C])=[C]O[C][C];97.0638:[C]([C][C][C][C][O])=[C];101.0595:[C]([C])=[C]OC([C])=O;125.0958:[C]([C])[C]([C][C][C][C]=[C])[O];126.0989:[C]([C])[C]([C][C][C][C]=[C])[O];141.0533:[C]([C][C][C][C][O])=[C]O[C]=O;155.0697:[C]([C][C][C][C][O])=[C]OC([C])=O;157.1214:[C]([C])[C]([C]([C][C][C]=[C])[C][O])[O];171.1012:[C]([C][C][C][C]([C])[O])=[C]OC([C])=O;203.1271:[C]([C][C][C]([C][O])[C]([C])[O])=[C]OC([C])=O 216.13615912 CNP0395608 C11H20O4 55.0175:[C3H4O-H]+;55.0543:[C4H6]+H+;83.048:[C5H9O-2H]+;95.0491:[C6H9O-2H]+;97.0638:[C6H10O-H]+;101.0595:[C5H7O2+H]+H+;125.0958:[C8H14O-H]+;126.0989:[C8H14O]+;141.0533:[C7H10O3-H]+;155.0697:[C8H12O3-H]+;157.1214:[C9H17O2]+;171.1012:[C9H13O3+H]+H+;203.1271:[C10H17O4+H]+H+ UHFFFAOYSA KZMAIIYNWRYNIE 259.1689914390835 55.0175_30.0;55.0543_118.6;83.048_32.5;95.0491_31.8;97.0638_28.7;101.0595_41.2;125.0958_999.0;126.0989_51.2;141.0533_41.8;155.0697_29.3;157.1214_74.9;171.1012_42.5;203.1271_212.3 13 53 715 715_CNP0395608 0.3554188587917709 0.6226060515145423 InChI=1S/C11H20O4/c1-7(12)6-9-4-5-10(15-9)8(2)11(13)14-3/h7-10,12H,4-6H2,1-3H3 708.0;796.0;1056.0;1168.0;796.0;1268.0;796.0;1068.0;348.0;1168.0;796.0;348.0;708.0;448.0;1168.0;808.0 2 55.0175:[C]([C])[C]=O;55.0543:[C][C][C][C];81.0694:[C][C][C][C][C][C];83.048:[C]1[C][C]([C])O[C]1;83.0858:[C][C][C][C][C][C];95.0491:[C]([C])[C][C]([C])[C]=O;97.0638:[C]1[C][C]O[C]1[C][C];101.0595:[C]([C])([C])C(=O)O[C];111.0441:[C]([C])[C]([C]([C])[C]=O)[O];129.0541:[C]([C])([C]([C])[O])C(=O)O[C];141.0533:[C]1[C][C]O[C]1[C]C(=O)O[C];153.0905:[C]([C][C][C])[C][C]([C])C(=O)O[C];155.0697:[C]1[C][C]([C])O[C]1[C]C(=O)O[C];157.1214:[C]1[C][C]([C][C]([C])[O])O[C]1[C][C];171.1012:[C]1[C][C]([C])O[C]1[C]([C])C(=O)O[C];203.1271:[C]1[C][C]([C][C][O])O[C]1[C]([C])C(=O)O[C] 216.13615912 CNP0190787 C11H20O4 55.0175:[C3H3O]+;55.0543:[C4H7]+;81.0694:[C6H10-H]+;83.048:[C5H8O-H]+;83.0858:[C6H10]+H+;95.0491:[C6H8O-H]+;97.0638:[C6H10O-H]+;101.0595:[C5H8O2]+H+;111.0441:[C6H8O2-H]+;129.0541:[C6H10O3-H]+;141.0533:[C7H10O3-H]+;153.0905:[C9H15O2-2H]+;155.0697:[C8H12O3-H]+;157.1214:[C9H17O2]+;171.1012:[C9H15O3]+;203.1271:[C10H17O4+H]+H+ UHFFFAOYSA CEDXFNKFNJLPRR 241.8469599305049 55.0175_30.0;55.0543_118.6;81.0694_30.6;83.048_32.5;83.0858_168.6;95.0491_31.8;97.0638_28.7;101.0595_41.2;111.0441_28.1;129.0541_28.1;141.0533_41.8;153.0905_162.3;155.0697_29.3;157.1214_74.9;171.1012_42.5;203.1271_212.3 16 53 715 715_CNP0190787 0.554563666926768 0.6028260696145665 InChI=1S/C11H20O4/c1-2-9(13)10-5-8-7(3-4-12)6-14-11(8)15-10/h7-13H,2-6H2,1H3 796.0;1256.0;1068.0;908.0;708.0;1056.0;796.0;1056.0;1168.0;1056.0;348.0;808.0;448.0;796.0;808.0 2 55.0175:[C]([C])([C])[O];55.0543:[C][C][C][C];83.048:[C]1([C])[C]O[C][C]1;95.0491:[C][C][C]1[C]O[C][C]1;97.0638:[C]1([C])[C]O[C][C]1[C];101.0595:[C]([C])[C]([C]([C])[O])[O];111.0441:[C]1[C]O[C]2[C]1[C][C]O2;129.0541:[C]([C][C]1[C]O[C]([C]1)[O])[O];141.0533:[C]1[C]O[C]2[C]1[C][C]([C][O])O2;151.0764:[C]([C])[C][C]1[C][C]2[C][C]O[C]2O1;153.0905:[C]([C])[C][C]1[C][C]2[C][C]O[C]2O1;155.0697:[C]1[C]O[C]2[C]1[C][C]([C]([C])[O])O2;157.1214:[C]([C])[C]([C][C][C][C][C][C][O])[O];171.1012:[C]([C])[C]([C]1[C][C]2[C][C]O[C]2O1)[O];203.1271:[C]([C][C]1[C]O[C]2[C]1[C][C]([C]([C])[O])O2)[O] 216.13615912 CNP0368019 C11H20O4 55.0175:[C3H5O-2H]+;55.0543:[C4H6]+H+;83.048:[C5H7O]+;95.0491:[C6H8O-H]+;97.0638:[C6H9O]+;101.0595:[C5H10O2-H]+;111.0441:[C6H8O2-H]+;129.0541:[C6H10O3-H]+;141.0533:[C7H10O3-H]+;151.0764:[C9H13O2-2H]+;153.0905:[C9H13O2]+;155.0697:[C8H12O3-H]+;157.1214:[C9H17O2]+;171.1012:[C9H15O3]+;203.1271:[C10H17O4+H]+H+ UHFFFAOYSA VXIIRJCZVXPOSH 234.1635645019627 55.0175_30.0;55.0543_118.6;83.048_32.5;95.0491_31.8;97.0638_28.7;101.0595_41.2;111.0441_28.1;129.0541_28.1;141.0533_41.8;151.0764_27.5;153.0905_162.3;155.0697_29.3;157.1214_74.9;171.1012_42.5;203.1271_212.3 15 53 715 715_CNP0368019 0.3594085340400992 0.5982513356070727 InChI=1S/C11H20O4/c1-7(9(3)13)4-5-10(14)11(15)8(2)6-12/h7,9,11-13,15H,2,4-6H2,1,3H3 796.0;708.0;808.0;908.0;796.0;708.0;796.0;708.0;1191.0;348.0;1191.0;448.0;696.0;348.0 2 55.0175:[C]([C])[C]=O;55.0543:[C]([C])[C][C];81.0694:[C][C][C]([C])[C][C];83.048:[C]([C][C][C])[C]=O;83.0858:[C][C][C]([C])[C][C];101.0595:C(=[C])([C][O])[C]([C])[O];111.0441:[C]([C])C([C]([C]=[C])[O])=O;129.0541:C(=[C])([C][O])[C](C([C])=O)[O];151.0764:[C]([C][C][C])C([C](C(=[C])[C])[O])=O;153.0905:[C]([C][C][C])C([C](C(=[C])[C])[O])=O;155.0697:[C]([C][C])C([C](C(=[C])[C][O])[O])=O;157.1214:[C]([C][C][C])[C][C](C(=[C])[C][O])[O];171.1012:[C]([C][C][C])C([C](C(=[C])[C][O])[O])=O;203.1271:[C]([C][C][C]([C])[O])C([C](C(=[C])[C][O])[O])=O 216.13615912 CNP0110338 C11H20O4 55.0175:[C3H4O-H]+;55.0543:[C4H7]+;81.0694:[C6H11-2H]+;83.048:[C5H8O-H]+;83.0858:[C6H11]+;101.0595:[C5H7O2+H]+H+;111.0441:[C6H7O2]+;129.0541:[C6H9O3]+;151.0764:[C9H12O2-H]+;153.0905:[C9H12O2]+H+;155.0697:[C8H12O3-H]+;157.1214:[C9H15O2+H]+H+;171.1012:[C9H15O3]+;203.1271:[C10H17O4+H]+H+ UHFFFAOYSA HFSHGXIPMHQUFT 232.386541118538 55.0175_30.0;55.0543_118.6;81.0694_30.6;83.048_32.5;83.0858_168.6;101.0595_41.2;111.0441_28.1;129.0541_28.1;151.0764_27.5;153.0905_162.3;155.0697_29.3;157.1214_74.9;171.1012_42.5;203.1271_212.3 14 53 715 715_CNP0110338 0.4145514459289983 0.5950969455812714 InChI=1S/C11H20O4/c1-3-8(12)6-9(13)4-5-10-7(2)11(14)15-10/h7-10,12-13H,3-6H2,1-2H3 808.0;796.0;708.0;908.0;1056.0;1268.0;908.0;808.0;448.0;448.0;1168.0;1068.0;696.0 2 55.0175:[C]([C])[C]=O;55.0543:[C]([C])[C][C];83.048:[C]([C])[C][C][C][O];95.0491:[C]([C])[C][C]([C])[C]=O;97.0638:[C]([C])[C][C][C]([C])[O];101.0595:[C]1([C])[C]([C])OC1=O;125.0958:[C]([C])[C][C][C]([C][C][C])[O];126.0989:[C]([C])[C][C][C]([C][C][C])[O];129.0541:[C]([C][C][O])[C]1[C]C(=O)O1;141.0533:[C]([C][C]([C])[O])[C]1[C]C(=O)O1;157.1214:[C]([C][C]([C][C]([C])[O])[O])[C][C][C];171.1012:[C]([C][C]([C][C])[O])[C]1[C]([C])C(=O)O1;203.1271:[C]([C][C]([C][C]([C])[O])[O])[C]1[C]([C])C(=O)O1 216.13615912 CNP0246150 C11H20O4 55.0175:[C3H4O-H]+;55.0543:[C4H6]+H+;83.048:[C5H9O-2H]+;95.0491:[C6H9O-2H]+;97.0638:[C6H11O-2H]+;101.0595:[C5H7O2+H]+H+;125.0958:[C8H14O-H]+;126.0989:[C8H14O]+;129.0541:[C6H8O3]+H+;141.0533:[C7H10O3-H]+;157.1214:[C9H17O2]+;171.1012:[C9H13O3+H]+H+;203.1271:[C10H17O4+H]+H+ UHFFFAOYSA VPQIWJPLJXTRDO 231.16124040660404 55.0175_30.0;55.0543_118.6;83.048_32.5;95.0491_31.8;97.0638_28.7;101.0595_41.2;125.0958_999.0;126.0989_51.2;129.0541_28.1;141.0533_41.8;157.1214_74.9;171.1012_42.5;203.1271_212.3 13 53 715 715_CNP0246150 0.5608998176208079 0.5819091047827815 InChI=1S/C11H20O4/c12-10(13)8-6-4-2-1-3-5-7-9-11(14)15/h1-9H2,(H,12,13)(H,14,15) 708.0;696.0;896.0;708.0;696.0;348.0;908.0;896.0;708.0;696.0;696.0;348.0;896.0;908.0;708.0;708.0 2 55.0175:[C]([C])[C]=O;55.0543:[C]([C])[C][C];81.0694:[C][C][C][C][C][C];83.048:[C]([C])[C][C][C]=O;83.0858:[C][C][C][C][C][C];95.0491:[C]([C])[C][C][C][C]=O;95.0854:[C]([C][C][C][C][C])[C];97.0638:[C]([C])[C][C][C][C]=O;97.1011:[C]([C][C][C][C][C])[C];98.1049:[C]([C][C][C][C][C])[C];101.0595:[C]([C])[C][C]C(=O)[O];109.101:[C]([C][C][C][C][C])[C][C];123.0796:[C]([C][C][C][C][C][C]=O)[C];125.0958:[C]([C][C][C][C][C][C]=O)[C];126.0989:[C]([C][C][C][C][C][C]=O)[C];157.1214:[C]([C][C][C][C][C]C(=O)[O])[C][C] 216.13615912 CNP0292095 C11H20O4 55.0175:[C3H3O]+;55.0543:[C4H7]+;81.0694:[C6H11-2H]+;83.048:[C5H7O]+;83.0858:[C6H11]+;95.0491:[C6H9O-2H]+;95.0854:[C7H13-2H]+;97.0638:[C6H9O]+;97.1011:[C7H13]+;98.1049:[C7H13]+H+;101.0595:[C5H9O2]+;109.101:[C8H15-2H]+;123.0796:[C8H13O-2H]+;125.0958:[C8H13O]+;126.0989:[C8H13O]+H+;157.1214:[C9H17O2]+ UHFFFAOYSA LWBHHRRTOZQPDM 226.0385160170744 55.0175_30.0;55.0543_118.6;81.0694_30.6;83.048_32.5;83.0858_168.6;95.0491_31.8;95.0854_62.4;97.0638_28.7;97.1011_749.3;98.1049_40.0;101.0595_41.2;109.101_93.7;123.0796_31.2;125.0958_999.0;126.0989_51.2;157.1214_74.9 16 53 715 715_CNP0292095 0.6774461091739535 0.5483821595197651 InChI=1S/C11H20O4/c1-7(9(3)13)4-5-10(14)11(15)8(2)6-12/h5,7,9,11-15H,2,4,6H2,1,3H3 796.0;708.0;808.0;1072.0;796.0;708.0;796.0;972.0;348.0;1172.0;448.0;696.0;348.0 2 55.0175:[C]([C])=[C][O];55.0543:[C]([C])[C][C];81.0694:[C][C][C]([C])[C][C];83.048:[C]([C][C][C])=[C][O];83.0858:[C][C][C]([C])[C][C];101.0595:C(=[C])([C])[C]([C][O])[O];111.0441:[C]([C])=C([C]([C]=[C])[O])[O];129.0541:C(=[C])([C][O])[C](C(=[C])[O])[O];151.0764:[C]([C][C][C])=C([C](C(=[C])[C])[O])[O];153.0905:[C]([C][C][C])=C([C](C(=[C])[C])[O])[O];155.0697:[C]([C][C])=C([C](C(=[C])[C][O])[O])[O];171.1012:[C]([C][C][C])=C([C](C(=[C])[C][O])[O])[O];203.1271:[C]([C][C][C]([C])[O])=C([C](C(=[C])[C][O])[O])[O] 216.13615912 CNP0340407 C11H20O4 55.0175:[C3H4O-H]+;55.0543:[C4H7]+;81.0694:[C6H10-H]+;83.048:[C5H8O-H]+;83.0858:[C6H10]+H+;101.0595:[C5H6O2+2H]+H+;111.0441:[C6H7O2]+;129.0541:[C6H9O3]+;151.0764:[C9H12O2-H]+;153.0905:[C9H12O2]+H+;155.0697:[C8H12O3-H]+;171.1012:[C9H15O3]+;203.1271:[C10H17O4+H]+H+ UHFFFAOYSA WUBSKIYGOIMYLM 213.01520895494005 55.0175_30.0;55.0543_118.6;81.0694_30.6;83.048_32.5;83.0858_168.6;101.0595_41.2;111.0441_28.1;129.0541_28.1;151.0764_27.5;153.0905_162.3;155.0697_29.3;171.1012_42.5;203.1271_212.3 13 53 715 715_CNP0340407 0.312513444249023 0.3817727046927843 InChI=1S/C11H20O4/c1-4-6-8-14-11(13)9(3)15-10(12)7-5-2/h9H,4-8H2,1-3H3 348.0;808.0;1303.0;1103.0;448.0;1291.0;1291.0;708.0;1291.0;1091.0 2 55.0175:[C]([C])[C]=O;55.0543:[C]([C])[C][C];83.048:[C]([C])[C][C]O[C];97.0638:[C]([C])[C][C]O[C][C];101.0595:[C]([C])[C][C]O[C]=O;129.0541:[C]([C])C(=O)O[C]([C])[C]=O;141.0533:[C]([C])[C][C]O[C]([C])C(=O)[O];155.0697:[C]([C])[C][C]O[C]([C])C(=O)O[C];171.1012:[C]([C])[C][C]O[C]([C])C(=O)O[C][C];203.1271:[C]([C])[C]C(=O)O[C]([C])C(=O)O[C][C][C] 216.13615912 CNP0196051 C11H20O4 55.0175:[C3H4O-H]+;55.0543:[C4H7]+;83.048:[C5H9O-2H]+;97.0638:[C6H11O-2H]+;101.0595:[C5H9O2]+;129.0541:[C6H8O3]+H+;141.0533:[C7H11O3-2H]+;155.0697:[C8H13O3-2H]+;171.1012:[C9H15O3]+;203.1271:[C10H17O4+H]+H+ UHFFFAOYSA NORZZKKLCYMBBF 148.29693317274112 55.0175_30.0;55.0543_118.6;83.048_32.5;97.0638_28.7;101.0595_41.2;129.0541_28.1;141.0533_41.8;155.0697_29.3;171.1012_42.5;203.1271_212.3 10 53 715 715_CNP0196051 0.30694358284404677 0.3042314930823327 InChI=1S/C11H20O4/c1-10(2,3)14-8(12)7-9(13)15-11(4,5)6/h7H2,1-6H3 348.0;1303.0;448.0;1291.0;708.0;1291.0 2 83.048:C([C])([C])([C])O[C];97.0638:[C]([C])OC([C])([C])[C];101.0595:C([C])([C])([C])O[C]=O;129.0541:C([C][C]=O)(=O)O[C]([C])[C];141.0533:[C]([C]C(=O)OC([C])([C])[C])[O];203.1271:C([C]C(=O)OC([C])([C])[C])(=O)O[C]([C])[C] 216.13615912 CNP0255762 C11H20O4 83.048:[C5H9O-2H]+;97.0638:[C6H11O-2H]+;101.0595:[C5H9O2]+;129.0541:[C6H8O3]+H+;141.0533:[C7H11O3-2H]+;203.1271:[C10H17O4+H]+H+ UHFFFAOYSA CLPHAYNBNTVRDI 118.17659262722736 83.048_32.5;97.0638_28.7;101.0595_41.2;129.0541_28.1;141.0533_41.8;203.1271_212.3 6 53 715 715_CNP0255762 0.28195489314985955 1.0 InChI=1S/C9H5NO5/c11-8-5-3-1-2-4-6(5)15-9(12)7(8)10(13)14/h1-4,11H/p-1 1729.0;1060.0;2032.0;960.0;960.0;1572.0;1584.0;1324.0;1684.0;2132.0;2284.0;2120.0;1684.0;1672.0;1584.0;1224.0;1784.0;2384.0;1729.0;796.0;1529.0;2032.0;1224.0;2032.0;2284.0;1224.0;708.0;808.0;1529.0;1729.0;2032.0;1584.0;1784.0 2 104.9871:[c]([c])c([c][c])oc=O;107.002:[c]([c][c])[c][c]oc=O;118.9688:c1([c])[c]oc([c]c1[O-])=O;119.0011:[c]1[c][c][c]c([c]1)oc=O;120.9803:c1([c])[c]oc([c]c1[O-])=O;124.9748:[c]([c]c([c]N(=O)=O)[O-])o;125.0134:c([c])([c])c([c]N(=O)=O)[O-];129.9795:[c](c(c(=O)o)N(=O)=O)[O-];131.997:[c](c(c(=O)o)N(=O)=O)[O-];134.9964:[c]([c])c1[c]c([c]c(=O)o1)[O-];137.0125:[c]([c])c1[c]c([c]c(=O)o1)[O-];138.0105:[c]([c])[c][c]c([c]N(=O)=O)[O-];138.9908:[c]1[c][c]c(c(=O)o1)N(=O)=O;141.0054:[c]1[c][c]c(c(=O)o1)N(=O)=O;144.9905:[c]([c])c1c([c])c([c]c(=O)o1)[O-];146.9964:[c]1[c][c]c(c([c]1)oc=O)[c][O-];147.9937:[c]([c])[c]c([c])c([c]N(=O)=O)[O-];149.0121:[c]1[c][c]c(c([c]1)oc=O)[c][O-];149.0281:[c]1[c][c]c(c([c]1)oc=O)[c][O-];151.0279:[c]([c][c][c]c([c]N(=O)=O)[O-])[c];151.9872:c1([c])[c]oc(c([c]1)N(=O)=O)=O;152.9687:[c]1[c]c(c(c(=O)o1)N(=O)=O)[O-];153.0065:c1([c])[c]oc(c([c]1)N(=O)=O)=O;155.0211:[c]([c])c([c]c([c]N(=O)=O)[O-])o;157.0017:[c]([c])oc(c([c][O-])N(=O)=O)=O;162.9919:[c]([c])c1[c][c]c(c(=O)o1)N(=O)=O;165.0068:[c]([c])c1[c][c]c(c(=O)o1)N(=O)=O;166.9837:c1([c])[c]oc(c(c1[O-])N(=O)=O)=O;167.0228:[c]([c])c1[c][c]c(c(=O)o1)N(=O)=O;171.0176:[c]([c])[c]oc(c([c][O-])N(=O)=O)=O;181.0102:[c]([c])c1[c]c(c(c(=O)o1)N(=O)=O)[O-];183.0168:[c]([c])[c][c]oc(c([c][O-])N(=O)=O)=O;193.0023:[c]([c])c1c([c])c(c(c(=O)o1)N(=O)=O)[O-] 206.00949580791 CNP0313937 C9H4NO5- 104.9871:[C6H3O2-2H]+;107.002:[C6H4O2-H]+;118.9688:[C6HO3-2H]+;119.0011:[C7H4O2-H]+;120.9803:[C6HO3]+;124.9748:[C4NO4-H]+;125.0134:[C5HNO3+H]+H+;129.9795:[C3NO5]+;131.997:[C3NO5+H]+H+;134.9964:[C7H2O3]+H+;137.0125:[C7H2O3+2H]+H+;138.0105:[C6H2NO3+H]+H+;138.9908:[C5NO4]+H+;141.0054:[C5NO4+2H]+H+;144.9905:[C8H3O3-2H]+;146.9964:[C8H4O3-H]+;147.9937:[C7H3NO3-H]+;149.0121:[C8H4O3]+H+;149.0281:[C8H4O3]+H+;151.0279:[C7H4NO3]+H+;151.9872:[C6HNO4]+H+;152.9687:[C5NO5-H]+;153.0065:[C6HNO4+H]+H+;155.0211:[C6H2NO4+2H]+H+;157.0017:[C5HNO5+H]+H+;162.9919:[C7H2NO4-H]+;165.0068:[C7H2NO4]+H+;166.9837:[C6HNO5]+;167.0228:[C7H2NO4+2H]+H+;171.0176:[C6H2NO5+2H]+H+;181.0102:[C7H2NO5]+H+;183.0168:[C7H3NO5+H]+H+;193.0023:[C8H3NO5]+ UHFFFAOYSA NZQAQAUWFHMVEM 658.0696321992714 104.9871_45.8;107.002_45.8;118.9688_187.3;119.0011_166.5;120.9803_218.5;124.9748_48.9;125.0134_54.1;129.9795_44.7;131.997_92.6;134.9964_312.2;137.0125_187.3;138.0105_55.2;138.9908_260.2;141.0054_89.5;144.9905_64.5;146.9964_92.6;147.9937_68.7;149.0121_114.5;149.0281_72.8;151.0279_47.9;151.9872_51.0;152.9687_57.2;153.0065_822.1;155.0211_62.4;157.0017_87.4;162.9919_114.5;165.0068_166.5;166.9837_61.4;167.0228_135.3;171.0176_60.4;181.0102_82.2;183.0168_312.2;193.0023_114.5 33 110 1997 1997_CNP0313937 1.0 0.6874345786955709 InChI=1S/C6H8Cl2N4/c1-3(2)9-6-11-4(7)10-5(8)12-6/h3H,1-2H3,(H,9,10,11,12) 696.0;1423.0;710.0;1018.0;1115.0;1015.0;448.0;713.0;1018.0;1423.0;1423.0;643.0;1115.0;786.0;305.0;1223.0;305.0;948.0;1223.0 2 74.9747:Clc([n])[n];84.9592:Cl[c]nc=[N];97.0649:[C]([C])([C])N=c([n])[n];98.9594:Clc([n])nc=[N];99.9618:Cl[c]nc(=[N])[n];111.0813:[C]([C])([C])N=cn[c][n];116.9856:Clc([n])nc(=[N])[n];119.0011:Clc([n])nc(=[N])[n];124.9748:Clc(n[c]Cl)[n];128.9847:Clc1n[c]nc(=[N])n1;134.9591:Cl[c]nc(Cl)n[c];146.9435:Cl[c]nc(Cl)nc=[N];150.9769:Clc1nc(Cl)n[c]n1;151.9872:Cl[c]nc(=[N])n[c]Cl;155.0211:[C]([C])N=c1n[c]nc(Cl)n1;162.9584:Clc1nc(Cl)nc(=[N])n1;163.9766:Clc1nc(Cl)nc(=[N])n1;176.9712:Clc1nc(Cl)nc(=N[C])n1;193.0023:[C]([C])N=c1nc(Cl)nc(Cl)n1 206.012601616 CNP0229735 C6H8Cl2N4 74.9747:[CHClN2-H]+;84.9592:[C2ClN2-2H]+;97.0649:[C4H8N3-H]+;98.9594:[C2ClN3-2H]+;99.9618:[C2HClN3-2H]+;111.0813:[C5H8N3]+H+;116.9856:[C2HClN4]+H+;119.0011:[C2HClN4+2H]+H+;124.9748:[C2HCl2N2+H]+H+;128.9847:[C3HClN4]+H+;134.9591:[C3Cl2N2]+H+;146.9435:[C3Cl2N3-H]+;150.9769:[C3HCl2N3+H]+H+;151.9872:[C3HCl2N3+2H]+H+;155.0211:[C5H5ClN4-H]+;162.9584:[C3HCl2N4]+;163.9766:[C3HCl2N4]+H+;176.9712:[C4H2Cl2N4]+H+;193.0023:[C5H5Cl2N4+H]+H+ UHFFFAOYSA JDAPQMINSZDTBM 452.3798203632554 74.9747_56.2;84.9592_759.7;97.0649_52.0;98.9594_999.0;99.9618_135.3;111.0813_104.1;116.9856_104.1;119.0011_166.5;124.9748_48.9;128.9847_135.3;134.9591_72.8;146.9435_114.5;150.9769_41.6;151.9872_51.0;155.0211_62.4;162.9584_228.9;163.9766_74.9;176.9712_66.6;193.0023_114.5 19 110 1997 1997_CNP0229735 0.818635583943005 0.5231511111205068 InChI=1S/C5H7N2O5P/c8-4-1-3(2-13(10,11)12)6-5(9)7-4/h1H,2H2,(H2,10,11,12)(H2,6,7,8,9) 1560.0;1560.0;1326.0;1760.0;1224.0;1869.0;1969.0;1761.0;1760.0;1760.0;1661.0;1561.0;1660.0;1225.0;1225.0;1869.0;1969.0;1225.0;1688.0;770.0 2 99.9618:[c]([c])[C][P]([O])=O;100.9586:[c]([C][P]([O])=O)[n];104.9871:[c]([C][P]([O])=O)[n];107.002:[c]([C]P([O])[O])[n];115.039:[c]([C])nc(n[c][O])[O];128.9847:[c]([c][c][O])[C][P]([O])=O;129.9795:[c]([c][c][O])[C][P]([O])=O;131.997:[c]([c][c][O])[C][P]([O])=O;134.9964:c([c])([C]P([O])([O])=O)[n];137.0125:[c]([C]P([O])[O])n[c][O];144.9905:c([c])([C][P]([O])=O)n[c][O];146.9964:[c]([C][P]([O])=O)nc([n])[O];147.9937:[c]([c][c][O])[C]P([O])([O])=O;149.0121:[c]([C][P]([O])=O)nc([n])[O];149.0281:c([c])([C]P([O])[O])n[c][O];151.0279:[c]([C]P([O])[O])nc([n])[O];162.9919:c([c])([C]P([O])([O])=O)n[c][O];165.0068:[c]([C]P([O])([O])=O)nc([n])[O];168.9787:c1([c]c(nc(n1)[O])[O])[C]P=O;193.0023:[c]([C]P([O])([O])=O)nc(n[c][O])[O] 206.009257954 CNP0104356 C5H7N2O5P 99.9618:[C3H3O2P-2H]+;100.9586:[C2H2NO2P-2H]+;104.9871:[C2H2NO2P+H]+H+;107.002:[C2H4NO2P+H]+H+;115.039:[C4H4N2O2+2H]+H+;128.9847:[C4H4O3P-2H]+;129.9795:[C4H4O3P-H]+;131.997:[C4H4O3P]+H+;134.9964:[C3H5NO3P]+H+;137.0125:[C3H5NO3P+2H]+H+;144.9905:[C4H4NO3P]+;146.9964:[C3H3N2O3P]+H+;147.9937:[C4H6O4P-H]+;149.0121:[C3H3N2O3P+2H]+H+;149.0281:[C4H6NO3P+H]+H+;151.0279:[C3H5N2O3P+2H]+H+;162.9919:[C4H6NO4P]+;165.0068:[C3H5N2O4P]+H+;168.9787:[C5H3N2O3P-H]+;193.0023:[C4H6N2O5P]+ UHFFFAOYSA IBWBMIQZXYWJBU 344.2698592797121 99.9618_135.3;100.9586_301.8;104.9871_45.8;107.002_45.8;115.039_74.9;128.9847_135.3;129.9795_44.7;131.997_92.6;134.9964_312.2;137.0125_187.3;144.9905_64.5;146.9964_92.6;147.9937_68.7;149.0121_114.5;149.0281_72.8;151.0279_47.9;162.9919_114.5;165.0068_166.5;168.9787_51.0;193.0023_114.5 20 110 1997 1997_CNP0104356 0.7224708900540797 1.0 InChI=1S/C11H20O4/c1-2-3-4-5-6-9(11(14)15)7-8-10(12)13/h9H,2-8H2,1H3,(H,12,13)(H,14,15) 796.0;708.0;1191.0;896.0;348.0;696.0;708.0;696.0;696.0 2 69.0695:[C]([C])[C][C][C];95.0859:[C]([C])[C][C][C][C][C];97.1013:[C]([C])[C][C][C][C][C];99.0438:[C][C][C]([C])C(=O)[O];111.1167:[C]([C])[C][C][C][C][C][C];125.0957:[C]([C])[C][C][C][C][C][C]=O;129.1279:[C]([C])[C][C][C][C][C][C][O];146.0606:[C]([C][C]([C])C(=O)[O])C(=O)[O];155.0706:[C]([C])[C][C]([C][C][C]=O)C(=O)[O] 216.13615912 CNP0087070 C11H20O4 69.0695:[C5H10-H]+;95.0859:[C7H13-2H]+;97.1013:[C7H13]+;99.0438:[C5H7O2]+;111.1167:[C8H15]+;125.0957:[C8H13O]+;129.1279:[C8H15O+H]+H+;146.0606:[C6H9O4]+H+;155.0706:[C8H11O3]+ UHFFFAOYSA MZSHZQAODGHFPQ 325.8879545107428 69.0695_527.3;95.0859_222.0;97.1013_777.0;99.0438_222.0;111.1167_832.5;125.0957_999.0;129.1279_260.8;146.0606_233.1;155.0706_238.7 9 33 846 846_CNP0087070 1.0 0.9271520145275176 InChI=1S/C11H20O4/c1-2-3-4-5-10(13)9-6-8(7-12)15-11(9)14/h8-10,12-13H,2-7H2,1H3 1068.0;696.0;1156.0;1244.0;348.0;1056.0;696.0;908.0;1056.0 2 95.0859:[C]([C])[C][C][C][C][C];97.0637:[C]([C])[C][C][C]([C])[O];97.1013:[C]([C])[C][C][C][C][C];99.0438:[C]1([C][C]C(=O)O1)[C];111.1167:[C]([C])[C][C][C][C][C][C];125.0957:[C]([C])[C][C][C][C][C][C]=O;129.1279:[C]([C])[C][C][C][C]([C][C])[O];146.0606:[C]1([C][C]([C][O])C(=O)O1)[C][O];155.0706:[C]([C])[C][C]([C]1[C][C]OC1=O)[O] 216.13615912 CNP0087258 C11H20O4 95.0859:[C7H12-H]+;97.0637:[C6H11O-2H]+;97.1013:[C7H12]+H+;99.0438:[C5H4O2+2H]+H+;111.1167:[C8H14]+H+;125.0957:[C8H12O]+H+;129.1279:[C8H16O]+H+;146.0606:[C6H9O4]+H+;155.0706:[C8H11O3]+ UHFFFAOYSA PAJLATPQDCJPHT 302.1476735348872 95.0859_222.0;97.0637_255.3;97.1013_777.0;99.0438_222.0;111.1167_832.5;125.0957_999.0;129.1279_260.8;146.0606_233.1;155.0706_238.7 9 33 846 846_CNP0087258 0.9672575978231871 0.926076235070254 InChI=1S/C11H20O4/c1-7(2)3-4-10(13)9-5-8(6-12)15-11(9)14/h7-10,12-13H,3-6H2,1-2H3 1068.0;696.0;1156.0;1244.0;348.0;1056.0;708.0;908.0;1056.0 2 95.0859:[C]([C][C]([C])[C])[C][C];97.0637:[C]([C][C][C])[C]([C])[O];97.1013:[C]([C][C]([C])[C])[C][C];99.0438:[C]1([C][C]C(=O)O1)[C];111.1167:[C]([C][C]([C])[C])[C][C][C];125.0957:[C]([C][C]([C])[C])[C][C][C]=O;129.1279:[C]([C][C]([C])[C])[C]([C][C])[O];146.0606:[C]1([C][C]([C][O])C(=O)O1)[C][O];155.0706:[C]([C])[C]([C]1[C][C]([C])OC1=O)[O] 216.13615912 CNP0122116 C11H20O4 95.0859:[C7H12-H]+;97.0637:[C6H11O-2H]+;97.1013:[C7H12]+H+;99.0438:[C5H4O2+2H]+H+;111.1167:[C8H14]+H+;125.0957:[C8H12O]+H+;129.1279:[C8H16O]+H+;146.0606:[C6H9O4]+H+;155.0706:[C8H11O3]+ UHFFFAOYSA OMQVQJDDMZUVNL 301.7970899680548 95.0859_222.0;97.0637_255.3;97.1013_777.0;99.0438_222.0;111.1167_832.5;125.0957_999.0;129.1279_260.8;146.0606_233.1;155.0706_238.7 9 33 846 846_CNP0122116 0.9667281334131202 0.7981497595375151 InChI=1S/C11H20O4/c1-2-7-3-4-9-11(14,6-7)8(12)5-10(13)15-9/h7-10,12-14H,2-6H2,1H3 796.0;808.0;1256.0;1056.0;696.0;1056.0;1156.0;1504.0;1492.0;1068.0 2 69.0695:[C]([C])[C]([C])[C];95.051:[C]1[C][C][C][C]([C]1)[O];97.0637:[C]1[C][C][C][C]([C]1)[O];97.1013:[C]([C])[C]([C][C][C])[C];99.0438:[C]([C])C([C])([C][O])[O];105.0452:[C]([C][C]([O])O[C])[O];107.0861:[C]([C])[C]1[C][C][C][C][C]1;125.0957:[C]([C])[C]1[C][C][C][C]([C]1)[O];146.0606:[C]1([C][C]([O])O[C]([C])[C]1[O])[O];155.0706:[C]([C])[C]1C([C])([C][C][C]([O])O1)[O] 216.13615912 CNP0197820 C11H20O4 69.0695:[C5H10-H]+;95.051:[C6H9O-2H]+;97.0637:[C6H9O]+;97.1013:[C7H13]+;99.0438:[C5H8O2-H]+;105.0452:[C4H7O3+H]+H+;107.0861:[C8H11]+;125.0957:[C8H14O-H]+;146.0606:[C6H10O4]+;155.0706:[C8H12O3-H]+ UHFFFAOYSA KLWFGMYQPMZELD 260.107392528922 69.0695_527.3;95.051_294.2;97.0637_255.3;97.1013_777.0;99.0438_222.0;105.0452_260.8;107.0861_233.1;125.0957_999.0;146.0606_233.1;155.0706_238.7 10 33 846 846_CNP0197820 0.9002692692891061 0.7904266457557549 InChI=1S/C11H20O4/c1-5(2)8-7(11(14)15)4-6(3)9(12)10(8)13/h5-10,12-13H,4H2,1-3H3,(H,14,15) 1044.0;1156.0;1256.0;1156.0;1044.0;1044.0;708.0;796.0;1044.0 2 69.0695:[C]([C])([C])[C][C];95.051:[C]([C])([C])[C][C][C]=O;97.0637:[C]([C])([C])[C]([C])[C][O];99.0438:[C]([C])[C][C]C(=O)[O];111.1167:[C]([C])([C])[C][C][C][C][C];125.0957:[C]([C])([C])[C][C]([C][C][C])[O];129.1279:[C]([C])([C])[C][C]([C][C][C])[O];146.0606:[C]([C][C]C(=O)[O])[C]([C][O])[O];155.0706:[C]1([C])[C][C]([C][C]([C]1)[O])C(=O)[O] 216.13615912 CNP0328756 C11H20O4 69.0695:[C5H8]+H+;95.051:[C6H8O-H]+;97.0637:[C6H9O]+;99.0438:[C5H8O2-H]+;111.1167:[C8H14]+H+;125.0957:[C8H14O-H]+;129.1279:[C8H14O+2H]+H+;146.0606:[C6H9O4]+H+;155.0706:[C8H11O3]+ UHFFFAOYSA JHSRSEOMALBHGQ 257.59052277613046 69.0695_527.3;95.051_294.2;97.0637_255.3;99.0438_222.0;111.1167_832.5;125.0957_999.0;129.1279_260.8;146.0606_233.1;155.0706_238.7 9 33 846 846_CNP0328756 0.8965756907972451 0.7814584668610997 InChI=1S/C11H20O4/c1-5-6(2)8(12)11(4)9(13)7(3)10(14)15-11/h6-9,12-13H,5H2,1-4H3 708.0;1168.0;1268.0;1068.0;1256.0;796.0;1168.0;1244.0;1044.0;1156.0 2 69.0695:[C]([C])[C]([C])[C];95.0859:[C]([C])[C]([C])[C][C][C];97.0637:[C]([C])([C])[C]([C][C])[O];97.1013:[C]([C])[C]([C])[C][C][C];99.0438:[C]([C])C(=O)O[C][C];105.0452:C([C])([C][O])([C][O])[O];125.0957:[C]([C])[C]([C])[C][C]([C])[C][O];129.1279:[C]([C])[C]([C])[C][C]([C])[C][O];146.0606:[C]1([C]C(=O)OC1([C])[C][O])[O];155.0706:[C]([C])[C]([C]([C])OC([C][C])=O)[O] 216.13615912 CNP0242414 C11H20O4 69.0695:[C5H8]+H+;95.0859:[C7H11]+;97.0637:[C6H11O-2H]+;97.1013:[C7H11+H]+H+;99.0438:[C5H7O2]+;105.0452:[C4H7O3+H]+H+;125.0957:[C8H14O-H]+;129.1279:[C8H14O+2H]+H+;146.0606:[C6H8O4+H]+H+;155.0706:[C8H13O3-2H]+ UHFFFAOYSA ZLPYRTWWIYGUAW 254.6679013004648 69.0695_527.3;95.0859_222.0;97.0637_255.3;97.1013_777.0;99.0438_222.0;105.0452_260.8;125.0957_999.0;129.1279_260.8;146.0606_233.1;155.0706_238.7 10 33 846 846_CNP0242414 0.8952496288828811 0.7739132855260508 InChI=1S/C11H20O4/c1-2-3-4-5-9(13)10-8(6-12)7-15-11(10)14/h8-10,12-13H,2-7H2,1H3 1168.0;1144.0;1156.0;1244.0;348.0;1056.0;696.0;908.0 2 95.0859:[C]([C])[C][C][C][C][C];97.0637:[C]([C])[C][C][C]([C])[O];97.1013:[C]([C])[C][C][C][C][C];99.0438:[C]1([C])[C]OC([C]1)=O;125.0957:[C]([C])[C][C][C][C][C][C]=O;129.1279:[C]([C])[C][C][C][C]([C][C])[O];146.0606:[C]1([C][O])[C]OC([C]1[C][O])=O;155.0706:[C]([C])[C][C]([C]1[C][C]OC1=O)[O] 216.13615912 CNP0316277 C11H20O4 95.0859:[C7H12-H]+;97.0637:[C6H11O-2H]+;97.1013:[C7H12]+H+;99.0438:[C5H4O2+2H]+H+;125.0957:[C8H11O+H]+H+;129.1279:[C8H15O+H]+H+;146.0606:[C6H9O4]+H+;155.0706:[C8H11O3]+ UHFFFAOYSA ONFPUQOPHZOEKF 252.20901758877312 95.0859_222.0;97.0637_255.3;97.1013_777.0;99.0438_222.0;125.0957_999.0;129.1279_260.8;146.0606_233.1;155.0706_238.7 8 33 846 846_CNP0316277 0.8926660300846949 0.7728375060687871 InChI=1S/C11H20O4/c1-7(2)3-4-9(13)10-8(5-12)6-15-11(10)14/h7-10,12-13H,3-6H2,1-2H3 1168.0;1144.0;1156.0;1244.0;348.0;1056.0;708.0;908.0 2 95.0859:[C]([C][C]([C])[C])[C][C];97.0637:[C]([C][C][C])[C]([C])[O];97.1013:[C]([C][C]([C])[C])[C][C];99.0438:[C]1([C])[C]OC([C]1)=O;125.0957:[C]([C][C]([C])[C])[C][C][C]=O;129.1279:[C]([C][C]([C])[C])[C]([C][C])[O];146.0606:[C]1([C][O])[C]OC([C]1[C][O])=O;155.0706:[C]([C])[C]([C]1[C]([C])[C]OC1=O)[O] 216.13615912 CNP0377383 C11H20O4 95.0859:[C7H12-H]+;97.0637:[C6H11O-2H]+;97.1013:[C7H12]+H+;99.0438:[C5H4O2+2H]+H+;125.0957:[C8H11O+H]+H+;129.1279:[C8H15O+H]+H+;146.0606:[C6H9O4]+H+;155.0706:[C8H11O3]+ UHFFFAOYSA XFLPHFRVXZHTDQ 251.8584340219408 95.0859_222.0;97.0637_255.3;97.1013_777.0;99.0438_222.0;125.0957_999.0;129.1279_260.8;146.0606_233.1;155.0706_238.7 8 33 846 846_CNP0377383 0.8921365656746274 0.7647301976315759 InChI=1S/C11H20O4/c1-3-4-5-6-9(12)7-10(15-2)8-11(13)14/h8-9,12H,3-7H2,1-2H3,(H,13,14) 1072.0;1172.0;908.0;348.0;708.0;708.0;696.0 2 95.0859:[C]([C])[C][C][C][C][C];97.1013:[C]([C])[C][C][C][C][C];99.0438:[C]([C]C(=[C])O[C])[O];125.0957:[C]([C])[C][C][C][C]([C][C])[O];129.1279:[C]([C])[C][C][C][C]([C][C])[O];146.0606:[C]([C]C(=[C]C(=O)[O])O[C])[O];155.0706:[C]([C])[C][C]([C][C]=[C]C(=O)[O])[O] 216.13615912 CNP0117038 C11H20O4 95.0859:[C7H13-2H]+;97.1013:[C7H13]+;99.0438:[C5H7O2]+;125.0957:[C8H14O-H]+;129.1279:[C8H14O+2H]+H+;146.0606:[C6H9O4]+H+;155.0706:[C8H11O3]+ UHFFFAOYSA LUKBVAKONHBHSB 249.21635985875037 95.0859_222.0;97.1013_777.0;99.0438_222.0;125.0957_999.0;129.1279_260.8;146.0606_233.1;155.0706_238.7 7 33 846 846_CNP0117038 0.884619668172109 0.7618128585044722 InChI=1S/C11H20O4/c12-10(13)8-6-4-2-1-3-5-7-9-11(14)15/h1-9H2,(H,12,13)(H,14,15) 696.0;708.0;908.0;1191.0;896.0;708.0;696.0;696.0 2 69.0695:[C]([C])[C][C][C];95.051:[C]([C])[C][C][C][C]=O;95.0859:[C]([C][C][C][C][C])[C];97.0637:[C]([C])[C][C][C][C]=O;97.1013:[C]([C][C][C][C][C])[C];111.1167:[C]([C][C][C][C][C])[C][C];125.0957:[C]([C][C][C][C][C][C]=O)[C];129.1279:[C]([C][C][C][C][C][C][O])[C] 216.13615912 CNP0292095 C11H20O4 69.0695:[C5H9]+;95.051:[C6H9O-2H]+;95.0859:[C7H13-2H]+;97.0637:[C6H9O]+;97.1013:[C7H13]+;111.1167:[C8H15]+;125.0957:[C8H13O]+;129.1279:[C8H15O+H]+H+ UHFFFAOYSA LWBHHRRTOZQPDM 248.26563417800435 69.0695_527.3;95.051_294.2;95.0859_222.0;97.0637_255.3;97.1013_777.0;111.1167_832.5;125.0957_999.0;129.1279_260.8 8 33 846 846_CNP0292095 0.8833664327274516 0.7391962107586489 InChI=1S/C11H20O4/c1-3-4-8-6-9(13)11(14)10(15-8)5-7(2)12/h8-11,13-14H,3-6H2,1-2H3 808.0;1268.0;1539.0;1639.0;1268.0;1068.0;708.0;708.0;808.0;1156.0 2 69.0695:[C]([C])[C][C][C];79.0197:C([C])([C][C][C])=O;95.051:[C]([C])[C][C]([C][C])[O];97.0637:[C]([C])[C][C]([C][C])[O];99.0438:C([C])([C][C][C][O])=O;105.0452:[C]([C])([C]([C][O])[O])[O];125.0957:[C]([C])[C][C]O[C][C][C][C];129.1279:[C]([C])[C][C]O[C][C][C][C];146.0606:C([C])([C][C]([C]([C][O])[O])[O])=O;155.0706:C([C])([C][C]1[C]([C][C][C]O1)[O])=O 216.13615912 CNP0258901 C11H20O4 69.0695:[C5H10-H]+;79.0197:[C5H5O-2H]+;95.051:[C6H9O-2H]+;97.0637:[C6H9O]+;99.0438:[C5H8O2-H]+;105.0452:[C4H7O3+H]+H+;125.0957:[C8H14O-H]+;129.1279:[C8H14O+2H]+H+;146.0606:[C6H10O4]+;155.0706:[C8H11O3]+ UHFFFAOYSA VNJOJEJARUEZQD 240.895141106228 69.0695_527.3;79.0197_222.0;95.051_294.2;97.0637_255.3;99.0438_222.0;105.0452_260.8;125.0957_999.0;129.1279_260.8;146.0606_233.1;155.0706_238.7 10 33 846 846_CNP0258901 0.874012374625591 0.6893603349451459 InChI=1S/C11H20O4/c1-4-14-10(12)5-6-11(13)15-8-7-9(2)3/h9H,4-8H2,1-3H3 820.0;1291.0;1191.0;1291.0;360.0;808.0;796.0 2 97.0637:[C]([C][C]([C])[C])O[C];99.0438:[C]([C][C][C])O[C]=O;115.0079:[C]([C]C(=O)[O])C(=O)[O];125.0957:[C]([C])[C]O[C][C][C]([C])[C];129.1279:[C]([C])[C]O[C][C][C]([C])[C];146.0606:[C]([C])OC([C][C]C(=O)[O])=O;155.0706:[C]([C][C]=O)C(=O)O[C][C][C][C] 216.13615912 CNP0376827 C11H20O4 97.0637:[C6H11O-2H]+;99.0438:[C5H8O2-H]+;115.0079:[C4H4O4-H]+;125.0957:[C8H15O-2H]+;129.1279:[C8H15O+H]+H+;146.0606:[C6H9O4]+H+;155.0706:[C8H12O3-H]+ UHFFFAOYSA GCXHTVAWZRIFAV 224.6542294761141 97.0637_255.3;99.0438_222.0;115.0079_222.0;125.0957_999.0;129.1279_260.8;146.0606_233.1;155.0706_238.7 7 33 846 846_CNP0376827 0.8484294963740555 0.6289823446946327 InChI=1S/C11H20O4/c1-3-8(12)6-9-4-5-10(15-9)7(2)11(13)14/h7-10,12H,3-6H2,1-2H3,(H,13,14) 1056.0;708.0;896.0;1168.0;1168.0;696.0;1068.0;808.0 2 69.0695:[C]([C])[C][C][C];95.051:[C]1[C][C]O[C]1[C][C];95.0859:[C]([C])[C][C][C][C][C];97.0637:[C]1[C][C]O[C]1[C][C];97.1013:[C]([C])[C][C][C][C][C];99.0438:[C]([C])([C][C])C(=O)[O];125.0957:[C]([C])[C][C][C]1[C][C][C]O1;129.1279:[C]([C])[C]([C][C][C][C][C])[O] 216.13615912 CNP0141293 C11H20O4 69.0695:[C5H8]+H+;95.051:[C6H9O-2H]+;95.0859:[C7H12-H]+;97.0637:[C6H9O]+;97.1013:[C7H12]+H+;99.0438:[C5H8O2-H]+;125.0957:[C8H13O]+;129.1279:[C8H15O+H]+H+ UHFFFAOYSA HTCUURQJNZBKIA 204.9777697359048 69.0695_527.3;95.051_294.2;95.0859_222.0;97.0637_255.3;97.1013_777.0;99.0438_222.0;125.0957_999.0;129.1279_260.8 8 33 846 846_CNP0141293 0.8210240512877546 0.6198713406680751 InChI=1S/C11H20O4/c1-2-15-11(14)9-7-5-3-4-6-8-10(12)13/h2-9H2,1H3,(H,12,13) 696.0;708.0;908.0;908.0;708.0;796.0;796.0 2 69.0695:[C]([C][C])[C][C];95.051:[C]([C][C])[C][C][C]=O;97.0637:[C]([C][C])[C][C][C]=O;97.1013:[C]([C][C][C][C])[C][C];99.0438:[C]([C])[C]C(=O)O[C];125.0957:[C]([C][C][C][C])[C][C][C]=O;129.1279:[C]([C][C][C][C][C]=O)[C][C] 216.13615912 CNP0155089 C11H20O4 69.0695:[C5H9]+;95.051:[C6H9O-2H]+;97.0637:[C6H9O]+;97.1013:[C7H14-H]+;99.0438:[C5H8O2-H]+;125.0957:[C8H13O]+;129.1279:[C8H14O+2H]+H+ UHFFFAOYSA MTRYLAXNDGUFAK 202.0086032701508 69.0695_527.3;95.051_294.2;97.0637_255.3;97.1013_777.0;99.0438_222.0;125.0957_999.0;129.1279_260.8 7 33 846 846_CNP0155089 0.8157884960702666 0.6058518110949379 InChI=1S/C11H20O4/c1-14-10(12)8-6-4-3-5-7-9-11(13)15-2/h3-9H2,1-2H3 796.0;708.0;908.0;1191.0;708.0;796.0;808.0 2 69.0695:[C][C][C][C][C];95.051:[C][C][C][C][C][C]=O;97.0637:[C][C][C][C][C][C]=O;97.1013:[C]([C][C][C][C])[C][C];99.0438:[C]([C])[C][C]C(=O)[O];125.0957:[C]([C][C][C][C][C]=O)[C][C];129.1279:[C]([C][C][C][C][C]O[C])[C] 216.13615912 CNP0189349 C11H20O4 69.0695:[C5H10-H]+;95.051:[C6H9O-2H]+;97.0637:[C6H9O]+;97.1013:[C7H14-H]+;99.0438:[C5H8O2-H]+;125.0957:[C8H13O]+;129.1279:[C8H15O+H]+H+ UHFFFAOYSA DRUKNYVQGHETPO 197.43980745435823 69.0695_527.3;95.051_294.2;97.0637_255.3;97.1013_777.0;99.0438_222.0;125.0957_999.0;129.1279_260.8 7 33 846 846_CNP0189349 0.808378273294674 0.6024178803616808 InChI=1S/C11H20O4/c1-4-14-9(12)7-11(13)5-6-15-10(2,3)8-11/h13H,4-8H2,1-3H3 708.0;1168.0;1256.0;1056.0;808.0;1056.0 2 97.0637:[C]([C])([C])[C][C]([C])[O];99.0438:[C]([C]C([C])([C])[O])=O;125.0957:[C]1[C][C]([C])[C]C([C])([C])O1;129.1279:[C][C]C([C])([C][C]([C])[C])[O];146.0606:[C]([C][C]([C]C(=O)O[C])[O])[O];155.0706:[C]1[C]C([C][C]=O)([C][C]([C])O1)[O] 216.13615912 CNP0367591 C11H20O4 97.0637:[C6H11O-2H]+;99.0438:[C5H7O2]+;125.0957:[C8H13O]+;129.1279:[C8H15O+H]+H+;146.0606:[C6H9O4]+H+;155.0706:[C8H12O3-H]+ UHFFFAOYSA XVUNXYZHZYCXHC 196.3207307917655 97.0637_255.3;99.0438_222.0;125.0957_999.0;129.1279_260.8;146.0606_233.1;155.0706_238.7 6 33 846 846_CNP0367591 0.8059090819888871 0.5980924225413178 InChI=1S/C11H20O4/c1-3-8(12)6-9-4-5-10(13)7(2)11(14)15-9/h7-10,12-13H,3-6H2,1-2H3 1056.0;1068.0;1168.0;1168.0;1068.0;1068.0;1244.0;808.0 2 69.0695:[C]([C])[C][C][C];95.051:[C]([C])[C][C]([C])[C]=O;95.0859:[C]([C])[C][C][C][C][C];97.0637:[C]([C])[C][C]([C])[C]=O;97.1013:[C]([C])[C][C][C][C][C];99.0438:[C]([C])([C]([C])[O])[C]=O;125.0957:[C]([C])[C][C][C][C][C][C][O];155.0706:[C]([C])C(=O)O[C]([C])[C][C]([C])[O] 216.13615912 CNP0208171 C11H20O4 69.0695:[C5H8]+H+;95.051:[C6H8O-H]+;95.0859:[C7H12-H]+;97.0637:[C6H8O]+H+;97.1013:[C7H12]+H+;99.0438:[C5H8O2-H]+;125.0957:[C8H13O]+;155.0706:[C8H13O3-2H]+ UHFFFAOYSA IQBNPOCCTRIDCK 194.9111161903649 69.0695_527.3;95.051_294.2;95.0859_222.0;97.0637_255.3;97.1013_777.0;99.0438_222.0;125.0957_999.0;155.0706_238.7 8 33 846 846_CNP0208171 0.8069306435083194 0.5975365811008342 InChI=1S/C11H20O4/c1-2-9(13)10-6-7-5-8(3-4-12)14-11(7)15-10/h7-13H,2-6H2,1H3 1068.0;1068.0;1168.0;1628.0;1056.0;796.0;1056.0;1504.0 2 69.0695:[C]([C])[C][C][C];95.051:[C][C][C]1[C][C][C]O1;97.0637:[C]1([C][C]([C])O[C]1)[C];99.0438:[C]1[C][C]([C])O[C]1[O];105.0452:[C]([C][C]O[C][O])[O];125.0957:[C]([C])[C][C]1[C][C]([C])[C]O1;129.1279:[C]([C])[C]([C][C][C]([C])[C])[O];155.0706:[C]12[C][C]O[C]1O[C]([C]2)[C]([C])[O] 216.13615912 CNP0249063 C11H20O4 69.0695:[C5H8]+H+;95.051:[C6H8O-H]+;97.0637:[C6H9O]+;99.0438:[C5H7O2]+;105.0452:[C4H7O3+H]+H+;125.0957:[C8H12O]+H+;129.1279:[C8H14O+2H]+H+;155.0706:[C8H12O3-H]+ UHFFFAOYSA PYTGTFSBNRHFEC 194.7299741602934 69.0695_527.3;95.051_294.2;97.0637_255.3;99.0438_222.0;105.0452_260.8;125.0957_999.0;129.1279_260.8;155.0706_238.7 8 33 846 846_CNP0249063 0.8010146204171698 0.5913853001469701 InChI=1S/C11H20O4/c1-3-11(14)10(8-12)6-4-5-7-15-9(2)13/h5,7,10-12,14H,3-4,6,8H2,1-2H3 808.0;908.0;1291.0;808.0;796.0;348.0 2 95.051:[C]([C][C])=[C]O[C][C];97.0637:[C]([C][C][C][C][O])=[C];99.0438:[C]([C])=[C]OC([C])=O;125.0957:[C]([C])[C]([C][C][C][C]=[C])[O];129.1279:[C]([C])[C]([C][C][C][C]=[C])[O];155.0706:[C]([C][C][C][C][O])=[C]OC([C])=O 216.13615912 CNP0395608 C11H20O4 95.051:[C6H9O-2H]+;97.0637:[C6H10O-H]+;99.0438:[C5H7O2]+;125.0957:[C8H14O-H]+;129.1279:[C8H14O+2H]+H+;155.0706:[C8H12O3-H]+ UHFFFAOYSA KZMAIIYNWRYNIE 192.72534579261773 95.051_294.2;97.0637_255.3;99.0438_222.0;125.0957_999.0;129.1279_260.8;155.0706_238.7 6 33 846 846_CNP0395608 0.7981765716930338 0.5877452650844678 InChI=1S/C11H20O4/c1-2-9(12)10-6-8(7-15-10)4-3-5-11(13)14/h8-10,12H,2-7H2,1H3,(H,13,14) 1044.0;708.0;1156.0;1156.0;796.0;1256.0;796.0 2 69.0695:[C]([C][C])[C][C];95.051:[C]([C][C][C]=O)[C][C];97.0637:[C]([C])[C]1[C][C]O[C]1;99.0438:[C]([C][C]C(=O)[O])[C];125.0957:[C]([C])[C][C]1[C][C]([C])[C]O1;129.1279:[C]([C])[C]([C][C][C][C][C])[O];155.0706:[C]([C][C]C(=O)[O])[C][C][C][C][O] 216.13615912 CNP0163162 C11H20O4 69.0695:[C5H8]+H+;95.051:[C6H8O-H]+;97.0637:[C6H10O-H]+;99.0438:[C5H8O2-H]+;125.0957:[C8H13O]+;129.1279:[C8H15O+H]+H+;155.0706:[C8H13O3-2H]+ UHFFFAOYSA KOGNSOVIFNEWCD 191.53910221175147 69.0695_527.3;95.051_294.2;97.0637_255.3;99.0438_222.0;125.0957_999.0;129.1279_260.8;155.0706_238.7 7 33 846 846_CNP0163162 0.7992800419716457 0.5630906545064658 InChI=1S/C11H20O4/c1-8-6-9(14)15-11(8,3)10(2,7-13)4-5-12/h8,12-13H,4-7H2,1-3H3 1056.0;1156.0;1156.0;1268.0;1068.0;796.0;696.0 2 69.0695:[C]([C])([C])[C][C];95.051:[C]([C])([C][C]=O)[C][C];97.0637:[C]([C])([C][C]=O)[C][C];99.0438:[C]1[C]C(=O)O[C]1[C];125.0957:[C]([C][C]([C])[C]([C])[C][C])[O];129.1279:[C]([C])[C]([C])C([C])([C])[C][O];155.0706:[C]1[C]C(=O)OC1([C])[C]([C])[C][O] 216.13615912 CNP0110341 C11H20O4 69.0695:[C5H9]+;95.051:[C6H9O-2H]+;97.0637:[C6H9O]+;99.0438:[C5H6O2]+H+;125.0957:[C8H14O-H]+;129.1279:[C8H15O+H]+H+;155.0706:[C8H12O3-H]+ UHFFFAOYSA WYLQQPWYPVPOEP 183.5044616012275 69.0695_527.3;95.051_294.2;97.0637_255.3;99.0438_222.0;125.0957_999.0;129.1279_260.8;155.0706_238.7 7 33 846 846_CNP0110341 0.7880115822641177 0.4582514840774941 InChI=1S/C11H20O4/c1-3-8(12)6-9(13)4-5-10-7(2)11(14)15-10/h7-10,12-13H,3-6H2,1-2H3 1056.0;1168.0;1268.0;1268.0;908.0;348.0 2 69.0695:[C]([C])[C][C][C];95.051:[C]([C])[C][C]([C])[C]=O;97.0637:[C]([C])[C][C][C]([C])[O];99.0438:[C]1([C])[C]([C])OC1=O;125.0957:[C]([C])[C][C][C]([C][C][C])[O];129.1279:[C]([C])[C][C][C]([C][C][C])[O] 216.13615912 CNP0246150 C11H20O4 69.0695:[C5H9]+;95.051:[C6H9O-2H]+;97.0637:[C6H11O-2H]+;99.0438:[C5H7O2]+;125.0957:[C8H14O-H]+;129.1279:[C8H14O+2H]+H+ UHFFFAOYSA VPQIWJPLJXTRDO 149.33863879752678 69.0695_527.3;95.051_294.2;97.0637_255.3;99.0438_222.0;125.0957_999.0;129.1279_260.8 6 33 846 846_CNP0246150 0.7380394201772996 0.4395512415835774 InChI=1S/C11H20O4/c1-4-6-8-14-11(13)9(3)15-10(12)7-5-2/h9H,4-8H2,1-3H3 808.0;1291.0;796.0;1291.0;796.0;908.0 2 97.0637:[C]([C])[C][C]O[C][C];99.0438:[C]([C])C(=O)O[C][C];105.0452:[C]([C])(C(=O)O[C])[O];115.0079:[C]([C])(C(=O)[O])O[C]=O;146.0606:[C]([C])OC([C]([C])O[C]=O)=O;155.0706:[C]([C])[C][C]O[C]([C])C(=O)O[C] 216.13615912 CNP0196051 C11H20O4 97.0637:[C6H11O-2H]+;99.0438:[C5H8O2-H]+;105.0452:[C4H6O3+2H]+H+;115.0079:[C4H4O4-H]+;146.0606:[C6H8O4+H]+H+;155.0706:[C8H13O3-2H]+ UHFFFAOYSA NORZZKKLCYMBBF 143.24445502232936 97.0637_255.3;99.0438_222.0;105.0452_260.8;115.0079_222.0;146.0606_233.1;155.0706_238.7 6 33 846 846_CNP0196051 0.7255320321632884 0.3225776270620671 InChI=1S/C11H20O4/c1-7(12)6-9-4-5-10(15-9)8(2)11(13)14-3/h7-10,12H,4-6H2,1-3H3 1056.0;1168.0;796.0;796.0;808.0 2 69.0695:[C]([C])[C][C][C];95.051:[C]([C])[C][C]([C])[C]=O;97.0637:[C]1[C][C]O[C]1[C][C];99.0438:[C]([C])([C])C(=O)O[C];155.0706:[C]1[C][C]([C])O[C]1[C]C(=O)O[C] 216.13615912 CNP0190787 C11H20O4 69.0695:[C5H9]+;95.051:[C6H8O-H]+;97.0637:[C6H10O-H]+;99.0438:[C5H8O2-H]+;155.0706:[C8H12O3-H]+ UHFFFAOYSA CEDXFNKFNJLPRR 105.12416305418628 69.0695_527.3;95.051_294.2;97.0637_255.3;99.0438_222.0;155.0706_238.7 5 33 846 846_CNP0190787 0.6699577615136806 0.3094964013407461 InChI=1S/C11H20O4/c1-2-9(13)10-5-8-7(3-4-12)6-14-11(8)15-10/h7-13H,2-6H2,1H3 1068.0;1168.0;1056.0;796.0;1044.0 2 69.0695:[C]([C])[C][C][C];95.051:[C][C][C]1[C]O[C][C]1;97.0637:[C]1([C])[C]O[C][C]1[C];99.0438:[C]1[C][C]O[C]1O[C];155.0706:[C]1[C]O[C]2[C]1[C][C]([C]([C])[O])O2 216.13615912 CNP0368019 C11H20O4 69.0695:[C5H8]+H+;95.051:[C6H8O-H]+;97.0637:[C6H9O]+;99.0438:[C5H7O2]+;155.0706:[C8H12O3-H]+ UHFFFAOYSA VXIIRJCZVXPOSH 100.86114916137164 69.0695_527.3;95.051_294.2;97.0637_255.3;99.0438_222.0;155.0706_238.7 5 33 846 846_CNP0368019 0.6592187413152103 0.2766913854270276 InChI=1S/C11H20O4/c1-7(9(3)13)4-5-10(14)11(15)8(2)6-12/h5,7,9,11-15H,2,4,6H2,1,3H3 708.0;796.0;796.0;1424.0 2 69.0695:[C]([C])([C])[C][C];99.0438:[C](=[C])[C](C(=[C])[O])[O];105.0452:[C]([C][O])[C]([C][O])[O];155.0706:[C]([C][C])=C([C](C(=[C])[C][O])[O])[O] 216.13615912 CNP0340407 C11H20O4 69.0695:[C5H9]+;99.0438:[C5H5O2+H]+H+;105.0452:[C4H6O3+2H]+H+;155.0706:[C8H12O3-H]+ UHFFFAOYSA WUBSKIYGOIMYLM 90.17038962755755 69.0695_527.3;99.0438_222.0;105.0452_260.8;155.0706_238.7 4 33 846 846_CNP0340407 0.6422363540769473 0.2272788244606322 InChI=1S/C11H20O4/c1-7(9(3)13)4-5-10(14)11(15)8(2)6-12/h7,9,11-13,15H,2,4-6H2,1,3H3 708.0;796.0;796.0 2 69.0695:[C]([C])([C])[C][C];99.0438:[C](=[C])[C](C([C])=O)[O];155.0706:[C]([C][C])C([C](C(=[C])[C][O])[O])=O 216.13615912 CNP0110338 C11H20O4 69.0695:[C5H9]+;99.0438:[C5H5O2+H]+H+;155.0706:[C8H12O3-H]+ UHFFFAOYSA HFSHGXIPMHQUFT 74.0674312070816 69.0695_527.3;99.0438_222.0;155.0706_238.7 3 33 846 846_CNP0110338 0.6195312373071145 0.2078798391310821 InChI=1S/C11H20O4/c1-10(2,3)14-8(12)7-9(13)15-11(4,5)6/h7H2,1-6H3 1291.0;808.0;796.0 2 97.0637:[C]([C])OC([C])([C])[C];99.0438:C([C])(=O)O[C]([C])[C];146.0606:C([C]C(=O)[O])(=O)O[C]([C])[C] 216.13615912 CNP0255762 C11H20O4 97.0637:[C6H11O-2H]+;99.0438:[C5H8O2-H]+;146.0606:[C6H8O4+H]+H+ UHFFFAOYSA CLPHAYNBNTVRDI 67.74553555845063 97.0637_255.3;99.0438_222.0;146.0606_233.1 3 33 846 846_CNP0255762 0.6102023610869857 1.0 InChI=1S/C13H24O3/c1-16-13(15)11-9-7-5-3-2-4-6-8-10-12-14/h6,8,14H,2-5,7,9-12H2,1H3 708.0;696.0;896.0;348.0;696.0;696.0;348.0;896.0;908.0;696.0;708.0;696.0;348.0;348.0;696.0;708.0;696.0;896.0;908.0;972.0 2 69.0694:[C][C][C][C]=[C];79.0533:[C][C][C][C]=[C][C];81.07:[C][C][C][C]=[C][C];83.0862:[C]([C][C][C]=[C])[C];87.0439:[C]([C])C(=O)O[C];93.0691:[C]([C][C][C]=[C][C])[C];95.0496:[C]([C])[C][C][C][C]=O;95.0852:[C]([C][C][C]=[C][C])[C];97.0643:[C]([C])[C][C][C][C]=O;97.103:[C]([C][C][C]=[C])[C][C];99.0817:[C]([C])[C]=[C][C][C][O];101.0596:[C]([C])[C]C(=O)O[C];109.1014:[C]([C][C][C]=[C][C])[C][C];111.0811:[C]([C])[C][C][C][C][C]=O;111.1152:[C]([C][C][C]=[C])[C][C][C];121.1006:[C]([C][C][C]=[C][C])[C][C][C];135.1149:[C]([C][C][C]=[C][C][C])[C][C][C];139.1124:[C]([C][C][C])[C][C][C][C][C]=O;151.1494:[C]([C][C][C]=[C][C][C])[C][C][C][C];169.158:[C]([C][C][C]=[C][C][C][O])[C][C][C][C] 228.172544628 CNP0332831 C13H24O3 69.0694:[C5H8]+H+;79.0533:[C6H9-2H]+;81.07:[C6H9]+;83.0862:[C6H10]+H+;87.0439:[C4H7O2]+;93.0691:[C7H11-2H]+;95.0496:[C6H9O-2H]+;95.0852:[C7H11]+;97.0643:[C6H9O]+;97.103:[C7H12]+H+;99.0817:[C6H11O]+;101.0596:[C5H9O2]+;109.1014:[C8H13]+;111.0811:[C7H11O]+;111.1152:[C8H14]+H+;121.1006:[C9H15-2H]+;135.1149:[C10H17-2H]+;139.1124:[C9H14O]+H+;151.1494:[C11H19]+;169.158:[C11H21O]+ UHFFFAOYSA UEHUKETWTYBLMM 484.6174131133258 69.0694_194.3;79.0533_185.9;81.07_305.3;83.0862_266.4;87.0439_527.3;93.0691_141.5;95.0496_305.3;95.0852_638.3;97.0643_147.1;97.103_147.1;99.0817_136.0;101.0596_152.6;109.1014_305.3;111.0811_272.0;111.1152_149.9;121.1006_638.3;135.1149_147.1;139.1124_777.0;151.1494_527.3;169.158_177.6 20 48 856 856_CNP0332831 1.0 0.9442200574728794 InChI=1S/C13H24O3/c1-3-4-6-9-12(16-2)10-7-5-8-11-13(14)15/h5,7,12H,3-4,6,8-11H2,1-2H3,(H,14,15) 708.0;796.0;908.0;348.0;908.0;708.0;612.0;708.0;908.0;796.0;708.0;696.0;448.0;1072.0;696.0;972.0;908.0;908.0;696.0 2 69.0694:[C](=[C][C][C])[C];79.0213:[C]=[C][C][C][C]=O;81.07:[C]([C])[C][C][C][C];83.0862:[C]([C])[C][C][C][C];87.0439:[C]([C])[C]C(=O)[O];95.0496:[C](=[C][C][C][C]=O)[C];95.0852:[C]([C])[C][C][C][C][C];97.0643:[C](=[C])[C][C]([C])O[C];97.103:[C]([C])[C][C][C][C][C];99.0817:[C](=[C])[C][C]([C])O[C];101.0596:[C]=[C][C][C]C(=O)[O];109.1014:[C]([C])[C][C][C][C][C][C];111.0811:[C](=[C][C][C])[C][C]O[C];111.1152:[C]([C])[C][C][C][C][C][C];121.1006:[C]([C])[C][C][C][C][C][C]=[C];135.1149:[C]([C])[C][C][C][C][C][C]=[C][C];139.1124:[C](=[C][C][C])[C][C]([C][C])O[C];151.1494:[C]([C])[C][C][C][C][C][C]=[C][C][C];169.158:[C]([C])[C][C][C][C]([C][C]=[C][C])O[C] 228.172544628 CNP0143123 C13H24O3 69.0694:[C5H7+H]+H+;79.0213:[C5H5O-2H]+;81.07:[C6H11-2H]+;83.0862:[C6H11]+;87.0439:[C4H6O2]+H+;95.0496:[C6H7O]+;95.0852:[C7H13-2H]+;97.0643:[C6H10O-H]+;97.103:[C7H13]+;99.0817:[C6H10O]+H+;101.0596:[C5H7O2+H]+H+;109.1014:[C8H14-H]+;111.0811:[C7H11O]+;111.1152:[C8H14]+H+;121.1006:[C9H15-2H]+;135.1149:[C10H17-2H]+;139.1124:[C9H15O]+;151.1494:[C11H18]+H+;169.158:[C11H21O]+ UHFFFAOYSA KBMNVOKQUUZFOO 457.58548166222266 69.0694_194.3;79.0213_147.1;81.07_305.3;83.0862_266.4;87.0439_527.3;95.0496_305.3;95.0852_638.3;97.0643_147.1;97.103_147.1;99.0817_136.0;101.0596_152.6;109.1014_305.3;111.0811_272.0;111.1152_149.9;121.1006_638.3;135.1149_147.1;139.1124_777.0;151.1494_527.3;169.158_177.6 19 48 856 856_CNP0143123 0.9104593433673759 0.9421088582798706 InChI=1S/C13H24O3/c1-3-4-6-9-12(16-2)10-7-5-8-11-13(14)15/h7,10,12H,3-6,8-9,11H2,1-2H3,(H,14,15) 708.0;796.0;348.0;908.0;708.0;348.0;708.0;1072.0;796.0;972.0;696.0;612.0;708.0;696.0;808.0;908.0;908.0;696.0 2 69.0694:[C]([C][C][C])=[C];81.07:[C]([C])[C][C][C][C];83.0862:[C]([C])[C][C][C][C];87.0439:[C]([C])[C]C(=O)[O];95.0496:[C]([C][C][C][C]=O)=[C];95.0852:[C]([C])[C][C][C][C][C];97.0643:[C]([C])[C]([C]=[C])O[C];97.103:[C]([C])[C][C][C][C][C];99.0817:[C]([C])[C]([C]=[C])O[C];101.0596:[C][C][C][C]C(=O)[O];109.1014:[C]([C])[C][C][C][C][C]=[C];111.0811:[C]([C][C][C])=[C][C]O[C];111.1152:[C]([C])[C][C][C][C][C]=[C];121.1006:[C]([C])[C][C][C][C][C]=[C][C];135.1149:[C]([C])[C][C][C][C][C]=[C][C][C];139.1124:[C]([C][C][C])=[C][C]([C][C])O[C];151.1494:[C]([C])[C][C][C][C][C]=[C][C][C][C];169.158:[C]([C])[C][C][C][C]([C]=[C][C][C])O[C] 228.172544628 CNP0244641 C13H24O3 69.0694:[C5H7+H]+H+;81.07:[C6H11-2H]+;83.0862:[C6H11]+;87.0439:[C4H7O2]+;95.0496:[C6H7O]+;95.0852:[C7H12-H]+;97.0643:[C6H10O-H]+;97.103:[C7H12]+H+;99.0817:[C6H10O]+H+;101.0596:[C5H8O2]+H+;109.1014:[C8H13]+;111.0811:[C7H11O]+;111.1152:[C8H13+H]+H+;121.1006:[C9H15-2H]+;135.1149:[C10H17-2H]+;139.1124:[C9H15O]+;151.1494:[C11H18]+H+;169.158:[C11H21O]+ UHFFFAOYSA ZYUVYYBWWSSMTQ 456.56235777073977 69.0694_194.3;81.07_305.3;83.0862_266.4;87.0439_527.3;95.0496_305.3;95.0852_638.3;97.0643_147.1;97.103_147.1;99.0817_136.0;101.0596_152.6;109.1014_305.3;111.0811_272.0;111.1152_149.9;121.1006_638.3;135.1149_147.1;139.1124_777.0;151.1494_527.3;169.158_177.6 18 48 856 856_CNP0244641 0.9195112668363756 0.8847901202892265 InChI=1S/C13H24O3/c1-9-6-11(16)7-13(2,3)12(9)5-4-10(15)8-14/h9,11-12,14,16H,4-8H2,1-3H3 708.0;1044.0;348.0;1156.0;1044.0;348.0;1144.0;1244.0;1044.0;1044.0;796.0;696.0;1156.0;1044.0;1044.0;908.0;908.0;796.0 2 69.0694:[C]([C])([C])[C][C];81.07:[C]([C])[C][C]([C])[C];83.0862:[C]([C])C([C])([C])[C];87.0439:[C][C]C([C][O])=O;95.0496:[C]([C][C]=O)[C][C][C];95.0852:[C]([C])[C]([C])[C]([C])[C];97.0643:[C]([C][C]=O)[C][C][C];97.103:[C]([C])[C]([C])[C]([C])[C];99.0817:[C]([C])([C][C]([C])[C])[O];101.0596:[C]([C]C([C][O])=O)[C];109.1014:[C]([C])[C][C][C][C]([C])[C];111.0811:[C]([C][C]=O)[C][C]([C])[C];111.1152:[C]([C])[C]([C])C([C])([C])[C];121.1006:[C]1([C])[C][C][C]C([C])([C])[C]1;135.1149:[C]1([C])[C][C][C]C([C])([C])[C]1[C];139.1124:[C]1[C][C]([C]C([C])([C])[C]1[C])[O];151.1494:[C]([C])[C]1[C]([C])[C][C][C]C1([C])[C];169.158:[C]([C])[C]1[C]([C])[C][C]([C]C1([C])[C])[O] 228.172544628 CNP0387230 C13H24O3 69.0694:[C5H9]+;81.07:[C6H10-H]+;83.0862:[C6H11]+;87.0439:[C4H7O2]+;95.0496:[C6H8O-H]+;95.0852:[C7H13-2H]+;97.0643:[C6H8O]+H+;97.103:[C7H13]+;99.0817:[C6H12O-H]+;101.0596:[C5H8O2]+H+;109.1014:[C8H14-H]+;111.0811:[C7H11O]+;111.1152:[C8H15]+;121.1006:[C9H15-2H]+;135.1149:[C10H17-2H]+;139.1124:[C9H16O-H]+;151.1494:[C11H19]+;169.158:[C11H21O]+ UHFFFAOYSA KOJRWPWXFNKOHI 428.78469924279335 69.0694_194.3;81.07_305.3;83.0862_266.4;87.0439_527.3;95.0496_305.3;95.0852_638.3;97.0643_147.1;97.103_147.1;99.0817_136.0;101.0596_152.6;109.1014_305.3;111.0811_272.0;111.1152_149.9;121.1006_638.3;135.1149_147.1;139.1124_777.0;151.1494_527.3;169.158_177.6 18 48 856 856_CNP0387230 0.7996869283070794 0.8456190165079881 InChI=1S/C13H24O3/c1-8(14)5-6-10-9(2)12(16)11(15)7-13(10,3)4/h5-6,8-12,14-16H,7H2,1-4H3 1056.0;1044.0;1244.0;696.0;1044.0;1044.0;796.0;1156.0;1244.0;1044.0;1044.0;1044.0;1044.0;796.0;1044.0;796.0;1144.0;1156.0;1156.0;708.0 2 69.0694:C([C])([C])([C])[C];79.0533:[C](=[C])[C][C]([C])[C];81.07:[C](=[C])[C][C]([C])[C];83.0862:[C]([C])[C][C]([C])[C];87.0439:[C]([C])[C]([C][O])[O];93.0691:[C](=[C][C][C])[C][C][C];95.0496:[C](=[C][C][O])[C][C][C];95.0852:[C](=[C])[C]C([C])([C])[C];97.0643:[C](=[C][C][O])[C][C][C];97.103:[C]([C])[C]C([C])([C])[C];99.0817:[C]([C]C([C])([C])[C])[O];101.0596:[C]([C])[C]([C]([C])[O])[O];109.1014:[C](=[C])[C]([C][C])[C]([C])[C];111.0811:[C](=[C][C]([C])[O])[C][C][C];111.1152:[C](=[C])[C]([C][C])[C]([C])[C];121.1006:[C](=[C][C][C])[C]C([C])([C])[C];135.1149:[C](=[C][C][C])[C]([C][C])[C]([C])[C];139.1124:[C]1([C])[C]C([C])([C])[C][C][C]1[O];151.1494:[C](=[C][C][C])[C]([C][C])C([C])([C])[C];169.158:[C](=[C][C]([C])[O])[C]([C][C])C([C])([C])[C] 228.172544628 CNP0369835 C13H24O3 69.0694:[C5H9]+;79.0533:[C6H9-2H]+;81.07:[C6H9]+;83.0862:[C6H11]+;87.0439:[C4H8O2-H]+;93.0691:[C7H10-H]+;95.0496:[C6H9O-2H]+;95.0852:[C7H11]+;97.0643:[C6H9O]+;97.103:[C7H13]+;99.0817:[C6H11O]+;101.0596:[C5H10O2-H]+;109.1014:[C8H13]+;111.0811:[C7H12O-H]+;111.1152:[C8H13+H]+H+;121.1006:[C9H14-H]+;135.1149:[C10H16-H]+;139.1124:[C9H15O]+;151.1494:[C11H18]+H+;169.158:[C11H20O]+H+ UHFFFAOYSA PWZNHPDBFAQVDX 409.801700259536 69.0694_194.3;79.0533_185.9;81.07_305.3;83.0862_266.4;87.0439_527.3;93.0691_141.5;95.0496_305.3;95.0852_638.3;97.0643_147.1;97.103_147.1;99.0817_136.0;101.0596_152.6;109.1014_305.3;111.0811_272.0;111.1152_149.9;121.1006_638.3;135.1149_147.1;139.1124_777.0;151.1494_527.3;169.158_177.6 20 48 856 856_CNP0369835 0.7753577525742001 0.8276124637131361 InChI=1S/C13H24O3/c1-9-6-11(16)7-13(2,3)12(9)5-4-10(15)8-14/h9-10,12,14-15H,4-8H2,1-3H3 1091.0;1044.0;448.0;1244.0;1044.0;1244.0;1244.0;796.0;1044.0;696.0;796.0;1244.0;1044.0;1044.0;1291.0;1291.0;348.0 2 69.0694:[C]([C])([C])[C][C];81.07:[C]([C])C([C])([C])[C];83.0862:[C]([C])C([C])([C])[C];95.0496:[C]([C])([C][C]=O)[C][C];95.0852:[C]([C])[C]([C])[C]([C])[C];97.0643:C([C])([C][C]([C])[C])=O;97.103:[C]([C])[C]([C])[C]([C])[C];99.0817:C([C])([C][C]([C])[C])=O;101.0596:[C]([C][C]([C][O])[O])[C];109.1014:[C]([C])[C]([C])C([C])([C])[C];111.0811:[C]([C]C([C])([C])[C][C])=O;111.1152:[C]([C])[C]([C])C([C])([C])[C];121.1006:[C]1([C])[C][C][C]C([C])([C])[C]1;135.1149:[C]1([C])[C][C][C]C([C])([C])[C]1[C];139.1124:[C]1([C])[C]C([C]C([C])([C])[C]1)=O;151.1494:[C]([C])[C]1[C]([C])[C][C][C]C1([C])[C];169.158:[C]([C])[C]1[C]([C])[C]C([C]C1([C])[C])=O 228.172544628 CNP0285431 C13H24O3 69.0694:[C5H9]+;81.07:[C6H11-2H]+;83.0862:[C6H11]+;95.0496:[C6H9O-2H]+;95.0852:[C7H13-2H]+;97.0643:[C6H10O-H]+;97.103:[C7H13]+;99.0817:[C6H10O]+H+;101.0596:[C5H10O2-H]+;109.1014:[C8H15-2H]+;111.0811:[C7H11O]+;111.1152:[C8H15]+;121.1006:[C9H15-2H]+;135.1149:[C10H17-2H]+;139.1124:[C9H15O]+;151.1494:[C11H19]+;169.158:[C11H19O+H]+H+ UHFFFAOYSA FOSUKCDJIDFQKX 401.0754112250063 69.0694_194.3;81.07_305.3;83.0862_266.4;95.0496_305.3;95.0852_638.3;97.0643_147.1;97.103_147.1;99.0817_136.0;101.0596_152.6;109.1014_305.3;111.0811_272.0;111.1152_149.9;121.1006_638.3;135.1149_147.1;139.1124_777.0;151.1494_527.3;169.158_177.6 17 48 856 856_CNP0285431 0.7753648896849491 0.826730039933658 InChI=1S/C13H24O3/c1-8(14)5-6-10-9(2)12(16)11(15)7-13(10,3)4/h8,11-12,14-16H,5-7H2,1-4H3 1056.0;1144.0;1244.0;696.0;1044.0;1144.0;960.0;1156.0;1244.0;1044.0;1044.0;1144.0;1056.0;960.0;1044.0;796.0;1144.0;1244.0;1156.0;808.0 2 69.0694:[C]([C])[C]=[C][C];79.0533:[C]([C])=[C][C]([C])[C];81.07:[C]([C])=[C][C]([C])[C];83.0862:[C]([C])=[C][C]([C])[C];87.0439:[C]([C])[C]([C][O])[O];93.0691:[C]([C][C][C])[C]=[C][C];95.0496:[C]([C][C][O])[C]=[C][C];95.0852:[C]([C])=C([C])[C]([C])[C];97.0643:[C]([C][C][O])[C]=[C][C];97.103:[C]([C])=C([C])[C]([C])[C];99.0817:[C]([C][C]([C])[C])[C][O];101.0596:[C]([C])[C]([C]([C])[O])[O];109.1014:[C]([C])=C([C])C([C])([C])[C];111.0811:[C]([C][C]([C])[O])[C]=[C][C];111.1152:[C]([C])=C([C])C([C])([C])[C];121.1006:[C]([C])C(=[C][C])C([C])([C])[C];135.1149:[C]([C][C][C])C(=[C][C])[C]([C])[C];139.1124:C1([C])=[C]C([C])([C])[C][C][C]1[O];151.1494:[C]([C][C][C])C(=[C][C])C([C])([C])[C];169.158:[C]([C][C]([C])[O])C(=[C][C])C([C])([C])[C] 228.172544628 CNP0118505 C13H24O3 69.0694:[C5H7+H]+H+;79.0533:[C6H9-2H]+;81.07:[C6H9]+;83.0862:[C6H9+H]+H+;87.0439:[C4H7O2]+;93.0691:[C7H10-H]+;95.0496:[C6H9O-2H]+;95.0852:[C7H11]+;97.0643:[C6H9O]+;97.103:[C7H11+H]+H+;99.0817:[C6H10O]+H+;101.0596:[C5H9O2]+;109.1014:[C8H13]+;111.0811:[C7H12O-H]+;111.1152:[C8H13+H]+H+;121.1006:[C9H15-2H]+;135.1149:[C10H16-H]+;139.1124:[C9H13O+H]+H+;151.1494:[C11H18]+H+;169.158:[C11H20O]+H+ UHFFFAOYSA NDXYJUFMTYNDEP 400.6477732957259 69.0694_194.3;79.0533_185.9;81.07_305.3;83.0862_266.4;87.0439_527.3;93.0691_141.5;95.0496_305.3;95.0852_638.3;97.0643_147.1;97.103_147.1;99.0817_136.0;101.0596_152.6;109.1014_305.3;111.0811_272.0;111.1152_149.9;121.1006_638.3;135.1149_147.1;139.1124_777.0;151.1494_527.3;169.158_177.6 20 48 856 856_CNP0118505 0.7579932157734164 0.8265945274900469 InChI=1S/C13H24O3/c14-12-10-8-6-4-2-1-3-5-7-9-11-13(15)16/h12H,1-11H2,(H,15,16) 896.0;696.0;348.0;896.0;696.0;348.0;908.0;896.0;708.0;696.0;348.0;348.0;896.0;708.0;696.0;708.0 2 69.0694:[C]([C])[C][C][C];81.07:[C]([C])[C][C][C][C];83.0862:[C]([C])[C][C][C][C];87.0439:[C]([C])[C]C(=O)[O];95.0496:[C]([C])[C][C][C][C]=O;95.0852:[C][C][C][C][C][C][C];97.0643:[C]([C])[C][C][C][C]=O;97.103:[C][C][C][C][C][C][C];99.0817:[C]([C])[C][C][C][C]=O;101.0596:[C]([C])[C][C]C(=O)[O];109.1014:[C]([C][C][C][C][C][C])[C];111.0811:[C]([C])[C][C][C][C][C]=O;111.1152:[C]([C][C][C][C][C][C])[C];139.1124:[C]([C][C][C][C][C][C][C]=O)[C];151.1494:[C]([C][C][C][C][C][C])[C][C][C][C];169.158:[C]([C][C][C][C][C])[C][C][C][C][C]=O 228.172544628 CNP0017740 C13H24O3 69.0694:[C5H9]+;81.07:[C6H11-2H]+;83.0862:[C6H11]+;87.0439:[C4H7O2]+;95.0496:[C6H9O-2H]+;95.0852:[C7H13-2H]+;97.0643:[C6H9O]+;97.103:[C7H13]+;99.0817:[C6H11O]+;101.0596:[C5H9O2]+;109.1014:[C8H15-2H]+;111.0811:[C7H11O]+;111.1152:[C8H15]+;139.1124:[C9H15O]+;151.1494:[C11H21-2H]+;169.158:[C11H21O]+ UHFFFAOYSA DRJBSGNVRUEBDG 400.5821016058584 69.0694_194.3;81.07_305.3;83.0862_266.4;87.0439_527.3;95.0496_305.3;95.0852_638.3;97.0643_147.1;97.103_147.1;99.0817_136.0;101.0596_152.6;109.1014_305.3;111.0811_272.0;111.1152_149.9;139.1124_777.0;151.1494_527.3;169.158_177.6 16 48 856 856_CNP0017740 0.8074943721188027 0.7713536779227587 InChI=1S/C13H24O3/c1-9(2)11(7-12(14)15)10-5-6-16-13(3,4)8-10/h9-11H,5-8H2,1-4H3,(H,14,15) 1056.0;696.0;348.0;1144.0;1044.0;1144.0;908.0;1144.0;708.0;1044.0;696.0;696.0;1144.0;1056.0;1044.0;1256.0;696.0 2 69.0694:[C]([C])([C])[C][C];81.07:[C]([C])([C])[C]([C])[C];83.0862:[C]([C])([C])[C][C][C];87.0439:[C]([C]C(=O)[O])[C];95.0496:[C]([C])([C])[C][C][C]=O;95.0852:[C]([C])([C])[C]([C])[C][C];97.0643:[C]([C])([C])[C][C][C]=O;97.103:[C]([C])([C])[C]([C])[C][C];99.0817:[C]1[C][C][C][C]([C])O1;101.0596:[C]([C])[C][C]C(=O)[O];109.1014:[C]([C])([C])[C]([C])[C]([C])[C];111.0811:[C]([C])([C])[C]([C][C]=O)[C];111.1152:[C]([C])([C])[C]([C])[C]([C])[C];135.1149:[C]([C])([C])[C]([C])[C][C][C]([C])[C];139.1124:[C]1[C][C]([C]C([C])([C])O1)[C][C];151.1494:[C]([C])([C])[C]([C])[C]([C])[C][C]([C])[C];169.158:[C]1[C][C]([C]C([C])([C])O1)[C][C]([C])[C] 228.172544628 CNP0376526 C13H24O3 69.0694:[C5H9]+;81.07:[C6H10-H]+;83.0862:[C6H11]+;87.0439:[C4H5O2+H]+H+;95.0496:[C6H9O-2H]+;95.0852:[C7H12-H]+;97.0643:[C6H9O]+;97.103:[C7H12]+H+;99.0817:[C6H10O]+H+;101.0596:[C5H8O2]+H+;109.1014:[C8H14-H]+;111.0811:[C7H10O]+H+;111.1152:[C8H14]+H+;135.1149:[C10H17-2H]+;139.1124:[C9H15O]+;151.1494:[C11H19]+;169.158:[C11H21O]+ UHFFFAOYSA BBWMQSIVQSDBJA 373.8114239903768 69.0694_194.3;81.07_305.3;83.0862_266.4;87.0439_527.3;95.0496_305.3;95.0852_638.3;97.0643_147.1;97.103_147.1;99.0817_136.0;101.0596_152.6;109.1014_305.3;111.0811_272.0;111.1152_149.9;135.1149_147.1;139.1124_777.0;151.1494_527.3;169.158_177.6 17 48 856 856_CNP0376526 0.8767381540868799 0.7625348436591981 InChI=1S/C13H24O3/c1-3-4-6-9-12(14)10-7-5-8-11-13(15)16-2/h3-11H2,1-2H3 1291.0;796.0;348.0;1291.0;1091.0;348.0;908.0;1291.0;708.0;1091.0;348.0;348.0;1291.0;796.0;1091.0;796.0 2 69.0694:[C]([C][C][C])[C];81.07:[C]([C])[C][C][C][C];83.0862:[C]([C])[C][C][C][C];87.0439:[C]([C])C(=O)O[C];95.0496:[C]([C][C][C][C]=O)[C];95.0852:[C]([C])[C][C][C][C][C];97.0643:[C]([C][C][C][C]=O)[C];97.103:[C]([C])[C][C][C][C][C];99.0817:[C]([C])[C][C][C][C]=O;101.0596:[C]([C])[C]C(=O)O[C];109.1014:[C]([C])[C][C][C][C][C][C];111.0811:[C]([C])[C][C]C([C][C])=O;111.1152:[C]([C])[C][C][C][C][C][C];139.1124:[C]([C])[C][C]C([C][C][C][C])=O;151.1494:[C]([C])[C][C][C][C][C][C][C][C][C];169.158:[C]([C])[C][C][C]C([C][C][C][C][C])=O 228.172544628 CNP0320441 C13H24O3 69.0694:[C5H10-H]+;81.07:[C6H11-2H]+;83.0862:[C6H11]+;87.0439:[C4H7O2]+;95.0496:[C6H9O-2H]+;95.0852:[C7H13-2H]+;97.0643:[C6H9O]+;97.103:[C7H13]+;99.0817:[C6H11O]+;101.0596:[C5H9O2]+;109.1014:[C8H15-2H]+;111.0811:[C7H12O-H]+;111.1152:[C8H15]+;139.1124:[C9H16O-H]+;151.1494:[C11H21-2H]+;169.158:[C11H21O]+ UHFFFAOYSA WIPGTJBBLDTTTQ 369.5376633428949 69.0694_194.3;81.07_305.3;83.0862_266.4;87.0439_527.3;95.0496_305.3;95.0852_638.3;97.0643_147.1;97.103_147.1;99.0817_136.0;101.0596_152.6;109.1014_305.3;111.0811_272.0;111.1152_149.9;139.1124_777.0;151.1494_527.3;169.158_177.6 16 48 856 856_CNP0320441 0.8864861528446791 0.7470859068576254 InChI=1S/C13H24O3/c1-3-4-5-6-11-10(7-8-12(11)14)9-13(15)16-2/h10-12,14H,3-9H2,1-2H3 708.0;1044.0;348.0;796.0;696.0;1156.0;796.0;1044.0;696.0;696.0;1156.0;796.0;1044.0;908.0;796.0 2 69.0694:[C]([C])[C][C][C];83.0862:[C]([C])[C][C][C][C];87.0439:[C][C]C(=O)O[C];95.0852:[C]([C])[C][C][C][C][C];97.0643:[C]1[C][C][C]([C])[C]1[O];97.103:[C]([C])[C][C][C][C][C];99.0817:[C]1[C][C][C]([C])[C]1[O];101.0596:[C]([C])[C]C(=O)O[C];109.1014:[C]([C])[C][C][C][C][C][C];111.0811:[C]([C])[C]1[C][C][C][C]1[O];111.1152:[C]([C])[C][C][C][C][C][C];135.1149:[C]([C])[C][C][C][C]1[C][C][C][C]1;139.1124:[C]([C])[C][C][C]1[C][C][C][C]1[O];151.1494:[C]([C])[C][C][C][C]1[C]([C][C][C]1)[C];169.158:[C]([C])[C][C][C][C]1[C]([C][C][C]1[O])[C] 228.172544628 CNP0362362 C13H24O3 69.0694:[C5H9]+;83.0862:[C6H12-H]+;87.0439:[C4H6O2]+H+;95.0852:[C7H12-H]+;97.0643:[C6H10O-H]+;97.103:[C7H13]+;99.0817:[C6H10O]+H+;101.0596:[C5H8O2]+H+;109.1014:[C8H14-H]+;111.0811:[C7H12O-H]+;111.1152:[C8H15]+;135.1149:[C10H17-2H]+;139.1124:[C9H16O-H]+;151.1494:[C11H19]+;169.158:[C11H21O]+ UHFFFAOYSA DZWZEZICFCEJOT 362.0508395547655 69.0694_194.3;83.0862_266.4;87.0439_527.3;95.0852_638.3;97.0643_147.1;97.103_147.1;99.0817_136.0;101.0596_152.6;109.1014_305.3;111.0811_272.0;111.1152_149.9;135.1149_147.1;139.1124_777.0;151.1494_527.3;169.158_177.6 15 48 856 856_CNP0362362 0.7998811070873091 0.7153462984710527 InChI=1S/C13H24O3/c1-9(15)4-5-12-10(8-14)6-11(16)7-13(12,2)3/h4-5,9-12,14-16H,6-8H2,1-3H3 1044.0;1244.0;1044.0;1144.0;1056.0;796.0;1244.0;1144.0;1044.0;1044.0;1144.0;796.0;796.0;1056.0;1044.0;1256.0;1256.0;1056.0;708.0 2 69.0694:C([C])([C])([C])[C];79.0533:[C](=[C])[C][C]([C])[C];81.07:[C](=[C])[C][C]([C])[C];83.0862:[C]([C])[C][C]([C])[C];87.0439:[C]([C][C][O])[C][O];93.0691:[C](=[C])[C]C([C])([C])[C];95.0496:[C](=[C][C]([C])[O])[C][C];95.0852:[C](=[C])[C]C([C])([C])[C];97.0643:[C](=[C])[C][C]([C])[C][O];97.103:[C](=[C])[C]C([C])([C])[C];99.0817:[C]([C])([C][C]([C])[C])[O];101.0596:[C]([C][C]([C])[O])[C][O];109.1014:[C](=[C][C][C])[C][C]([C])[C];111.0811:[C](=[C][C][O])[C][C]([C])[C];111.1152:[C](=[C][C][C])[C][C]([C])[C];119.0849:[C](=[C][C][C])[C]C([C])([C])[C];121.1006:[C](=[C][C][C])[C]C([C])([C])[C];139.1124:[C]1([C][C]([C]C([C])([C])[C]1)[O])[C];169.158:[C](=[C][C]([C])[O])[C]([C][C])C([C])([C])[C] 228.172544628 CNP0117730 C13H24O3 69.0694:[C5H9]+;79.0533:[C6H9-2H]+;81.07:[C6H9]+;83.0862:[C6H10]+H+;87.0439:[C4H8O2-H]+;93.0691:[C7H11-2H]+;95.0496:[C6H8O-H]+;95.0852:[C7H11]+;97.0643:[C6H9O]+;97.103:[C7H11+H]+H+;99.0817:[C6H12O-H]+;101.0596:[C5H10O2-H]+;109.1014:[C8H12]+H+;111.0811:[C7H11O]+;111.1152:[C8H12+2H]+H+;119.0849:[C9H13-2H]+;121.1006:[C9H13]+;139.1124:[C9H15O]+;169.158:[C11H19O+H]+H+ UHFFFAOYSA WEVMBOVJPQRPQV 346.6692726452346 69.0694_194.3;79.0533_185.9;81.07_305.3;83.0862_266.4;87.0439_527.3;93.0691_141.5;95.0496_305.3;95.0852_638.3;97.0643_147.1;97.103_147.1;99.0817_136.0;101.0596_152.6;109.1014_305.3;111.0811_272.0;111.1152_149.9;119.0849_138.8;121.1006_638.3;139.1124_777.0;169.158_177.6 19 48 856 856_CNP0117730 0.7273668701905489 0.7113765362002663 InChI=1S/C13H24O3/c1-3-13(2,15)10-6-4-5-7-11-8-9-12(14)16-11/h11,15H,3-10H2,1-2H3 1168.0;708.0;808.0;908.0;708.0;448.0;1268.0;908.0;1068.0;708.0;796.0;448.0;908.0;1068.0;708.0;1068.0 2 69.0694:[C]([C])[C]([C])[C];81.07:[C]([C])[C]([C])[C][C];83.0862:[C]([C])[C]([C])[C][C];87.0439:[C]1[C][C]OC1=O;95.0496:[C]([C])[C][C][C][C]=O;95.0852:[C]([C])[C]([C])[C][C][C];97.0643:[C]([C])[C][C][C][C]=O;97.103:[C]([C])[C]([C])[C][C][C];99.0817:[C]([C])[C]C([C])([C])[O];101.0596:[C]1[C][C]([C])OC1=O;109.1014:[C]([C])[C]([C])[C][C][C][C];111.0811:[C]([C])[C][C][C][C][C]=O;111.1152:[C]([C])[C]([C])[C][C][C][C];139.1124:[C]([C][C][C])[C][C][C][C][C]=O;151.1494:[C]([C])[C]([C])[C][C][C][C][C][C][C];169.158:[C]([C])C([C])([C][C][C][C][C][C][C])[O] 228.172544628 CNP0183107 C13H24O3 69.0694:[C5H9]+;81.07:[C6H11-2H]+;83.0862:[C6H11]+;87.0439:[C4H5O2+H]+H+;95.0496:[C6H9O-2H]+;95.0852:[C7H13-2H]+;97.0643:[C6H9O]+;97.103:[C7H13]+;99.0817:[C6H12O-H]+;101.0596:[C5H7O2+H]+H+;109.1014:[C8H15-2H]+;111.0811:[C7H11O]+;111.1152:[C8H15]+;139.1124:[C9H15O]+;151.1494:[C11H20-H]+;169.158:[C11H22O-H]+ UHFFFAOYSA RUBODPIDZMQESI 344.7454567228912 69.0694_194.3;81.07_305.3;83.0862_266.4;87.0439_527.3;95.0496_305.3;95.0852_638.3;97.0643_147.1;97.103_147.1;99.0817_136.0;101.0596_152.6;109.1014_305.3;111.0811_272.0;111.1152_149.9;139.1124_777.0;151.1494_527.3;169.158_177.6 16 48 856 856_CNP0183107 0.9895731941017512 0.7083204459030775 InChI=1S/C13H24O3/c1-3-4-5-6-7-8-9-10-11-12(16-11)13(14)15-2/h11-12H,3-10H2,1-2H3 1268.0;796.0;348.0;1256.0;796.0;1168.0;1256.0;796.0;796.0;808.0;696.0;1168.0;1256.0;796.0;796.0;796.0 2 69.0694:[C]([C])[C][C][C];81.07:[C]([C])[C][C][C][C];83.0862:[C]([C])[C][C][C][C];87.0439:[C]([C])C(=O)O[C];95.0852:[C]([C])[C][C][C][C][C];97.0643:[C]([C])[C][C][C]1[C]O1;97.103:[C]([C])[C][C][C][C][C];99.0077:[C]1([C])[C](C(=O)[O])O1;99.0817:[C]([C])[C][C][C]1[C]O1;101.0596:[C]([C])[C]C(=O)O[C];109.1014:[C]([C])[C][C][C][C][C][C];111.0811:[C]([C])[C][C][C][C]1[C]O1;111.1152:[C]([C])[C][C][C][C][C][C];139.1124:[C]([C])[C][C][C][C][C][C]1[C]O1;151.1494:[C]([C])[C][C][C][C][C][C][C][C][C];169.158:[C]([C])[C][C][C][C][C][C][C][C]1[C]O1 228.172544628 CNP0106207 C13H24O3 69.0694:[C5H10-H]+;81.07:[C6H11-2H]+;83.0862:[C6H12-H]+;87.0439:[C4H5O2+H]+H+;95.0852:[C7H13-2H]+;97.0643:[C6H10O-H]+;97.103:[C7H14-H]+;99.0077:[C4H4O3-H]+;99.0817:[C6H10O]+H+;101.0596:[C5H7O2+H]+H+;109.1014:[C8H15-2H]+;111.0811:[C7H12O-H]+;111.1152:[C8H16-H]+;139.1124:[C9H16O-H]+;151.1494:[C11H21-2H]+;169.158:[C11H21O]+ UHFFFAOYSA MPTQVTVEEUZMMR 343.2644221488269 69.0694_194.3;81.07_305.3;83.0862_266.4;87.0439_527.3;95.0852_638.3;97.0643_147.1;97.103_147.1;99.0077_116.6;99.0817_136.0;101.0596_152.6;109.1014_305.3;111.0811_272.0;111.1152_149.9;139.1124_777.0;151.1494_527.3;169.158_177.6 16 48 856 856_CNP0106207 0.7960978852013785 0.6805555979289137 InChI=1S/C13H24O3/c1-9(14)5-6-11-12(2,3)7-10(15)8-13(11,4)16/h5-6,9-11,14-16H,7-8H2,1-4H3 1044.0;1244.0;1044.0;1256.0;1056.0;796.0;1244.0;1244.0;1044.0;1044.0;1144.0;796.0;796.0;1056.0;1044.0;1256.0;1156.0;708.0 2 69.0694:C([C])([C])([C])[C];79.0533:[C](=[C])[C][C]([C])[C];81.07:[C](=[C])[C][C]([C])[C];83.0862:[C]([C][C]([C])[C])[C];87.0439:[C]([C][C]([C])[O])[O];93.0691:[C](=[C])[C]C([C])([C])[C];95.0496:[C](=[C])[C]C([C])([C])[O];95.0852:[C](=[C])[C]C([C])([C])[C];97.0643:[C](=[C])[C]C([C])([C])[O];97.103:[C](=[C])[C]C([C])([C])[C];99.0817:[C]([C][C]([C])[C])([C])[O];101.0596:[C]([C])([C][C]([C])[O])[O];109.1014:[C](=[C][C][C])[C][C]([C])[C];111.0811:[C](=[C][C][O])[C][C]([C])[C];111.1152:[C](=[C][C][C])[C][C]([C])[C];121.1006:[C](=[C][C][C])[C]C([C])([C])[C];139.1124:[C]1[C]C([C])([C])[C]C([C])([C]1)[O];169.158:[C](=[C][C][C])[C](C([C])([C])[C])[C]([C])[O] 228.172544628 CNP0028384 C13H24O3 69.0694:[C5H9]+;79.0533:[C6H9-2H]+;81.07:[C6H9]+;83.0862:[C6H10]+H+;87.0439:[C4H8O2-H]+;93.0691:[C7H11-2H]+;95.0496:[C6H9O-2H]+;95.0852:[C7H11]+;97.0643:[C6H9O]+;97.103:[C7H11+H]+H+;99.0817:[C6H12O-H]+;101.0596:[C5H10O2-H]+;109.1014:[C8H12]+H+;111.0811:[C7H11O]+;111.1152:[C8H12+2H]+H+;121.1006:[C9H14-H]+;139.1124:[C9H15O]+;169.158:[C11H18O+2H]+H+ UHFFFAOYSA OYSMOLDBBVCADN 329.80909334810286 69.0694_194.3;79.0533_185.9;81.07_305.3;83.0862_266.4;87.0439_527.3;93.0691_141.5;95.0496_305.3;95.0852_638.3;97.0643_147.1;97.103_147.1;99.0817_136.0;101.0596_152.6;109.1014_305.3;111.0811_272.0;111.1152_149.9;121.1006_638.3;139.1124_777.0;169.158_177.6 18 48 856 856_CNP0028384 0.7153901284266254 0.6804410630238263 InChI=1S/C13H24O3/c1-4-12(13(14)16-5-2)10-6-8-11(15-3)9-7-10/h10-12H,4-9H2,1-3H3 1044.0;908.0;708.0;1203.0;808.0;696.0;1256.0;1244.0;808.0;1044.0;708.0;696.0;1244.0;1056.0;1044.0;908.0;796.0 2 69.0694:[C]([C])[C][C][C];79.0533:[C]1[C][C][C][C][C]1;81.07:[C]1[C][C][C][C][C]1;83.0862:[C]1[C][C][C][C][C]1;87.0439:[C]([C])OC([C])=O;95.0496:[C]([C])[C]([C][C])[C]=O;95.0852:[C]([C])[C][C]([C])[C][C];97.0643:[C]1[C][C][C][C][C]1[O];97.103:[C]([C])[C][C]([C])[C][C];99.0817:[C]1[C][C][C][C][C]1[O];101.0596:[C]([C])OC([C][C])=O;109.1014:[C]([C])[C][C]([C][C])[C][C];111.0811:[C]([C])[C]([C]([C])[C])[C]=O;111.1152:[C]([C])[C][C]([C][C])[C][C];121.1006:[C]([C])[C][C]1[C][C][C][C][C]1;139.1124:[C]1[C][C]([C][C][C]1O[C])[C][C];169.158:[C]([C])[C]([C]1[C][C][C]([C][C]1)O[C])[C] 228.172544628 CNP0047695 C13H24O3 69.0694:[C5H9]+;79.0533:[C6H9-2H]+;81.07:[C6H9]+;83.0862:[C6H9+H]+H+;87.0439:[C4H6O2]+H+;95.0496:[C6H9O-2H]+;95.0852:[C7H13-2H]+;97.0643:[C6H10O-H]+;97.103:[C7H13]+;99.0817:[C6H10O]+H+;101.0596:[C5H8O2]+H+;109.1014:[C8H15-2H]+;111.0811:[C7H11O]+;111.1152:[C8H15]+;121.1006:[C9H15-2H]+;139.1124:[C9H16O-H]+;169.158:[C11H19O+H]+H+ UHFFFAOYSA RIPFGPWXXCASAS 329.7535877386882 69.0694_194.3;79.0533_185.9;81.07_305.3;83.0862_266.4;87.0439_527.3;95.0496_305.3;95.0852_638.3;97.0643_147.1;97.103_147.1;99.0817_136.0;101.0596_152.6;109.1014_305.3;111.0811_272.0;111.1152_149.9;121.1006_638.3;139.1124_777.0;169.158_177.6 17 48 856 856_CNP0047695 0.879360513794185 0.670383526578533 InChI=1S/C13H24O3/c1-4-5-6-7-8-13(15)10-9-11(2)16-12(3)14/h11H,4-10H2,1-3H3 1303.0;796.0;360.0;348.0;1291.0;796.0;1091.0;696.0;348.0;1291.0;796.0;1091.0;808.0 2 69.0694:[C]([C])[C][C][C];87.0439:[C]([C])OC([C])=O;95.0852:[C]([C])[C][C][C][C][C];97.0643:[C]([C])[C][C][C][C]=O;97.103:[C]([C])[C][C][C][C][C];99.0817:[C]([C])[C][C][C][C]=O;101.0596:[C]([C])([C])OC([C])=O;109.1014:[C]([C])[C][C][C][C][C][C];111.0811:[C]([C])[C][C][C]C([C])=O;111.1152:[C]([C])[C][C][C][C][C][C];139.1124:[C]([C])[C][C]C([C][C][C][C])=O;151.1494:[C]([C])[C][C][C][C][C][C][C][C][C];169.158:[C]([C])[C][C][C][C]C([C][C][C][C])=O 228.172544628 CNP0139622 C13H24O3 69.0694:[C5H10-H]+;87.0439:[C4H7O2]+;95.0852:[C7H13-2H]+;97.0643:[C6H10O-H]+;97.103:[C7H13]+;99.0817:[C6H10O]+H+;101.0596:[C5H9O2]+;109.1014:[C8H15-2H]+;111.0811:[C7H12O-H]+;111.1152:[C8H15]+;139.1124:[C9H16O-H]+;151.1494:[C11H21-2H]+;169.158:[C11H21O]+ UHFFFAOYSA GKZSXLROJBIKKD 324.8795304442771 69.0694_194.3;87.0439_527.3;95.0852_638.3;97.0643_147.1;97.103_147.1;99.0817_136.0;101.0596_152.6;109.1014_305.3;111.0811_272.0;111.1152_149.9;139.1124_777.0;151.1494_527.3;169.158_177.6 13 48 856 856_CNP0139622 0.9546329986399585 0.6698484215179881 InChI=1S/C13H24O3/c1-4-5-6-13(9-11(14)15)7-8-16-12(2,3)10-13/h4-10H2,1-3H3,(H,14,15) 1056.0;1044.0;348.0;1244.0;1044.0;1144.0;1144.0;1044.0;796.0;1144.0;1144.0;796.0;1044.0;696.0 2 69.0694:[C]([C])[C][C][C];81.07:[C]([C])[C][C][C][C];83.0862:[C]([C])[C][C][C][C];87.0439:C([C][C][C])(=O)[O];95.0852:[C]([C])[C][C][C]([C])[C];97.103:[C]([C])[C][C][C]([C])[C];99.0817:[C]([C])OC([C])([C])[C];101.0596:[C]([C])[C][C]C(=O)[O];109.1014:[C]([C])[C][C]C([C])([C])[C];111.0811:[C]1[C][C][C]C([C])([C])O1;111.1152:[C]([C])[C][C]C([C])([C])[C];139.1124:[C]1[C]C([C])([C])[C]C([C])([C])O1;151.1494:[C]([C])[C][C]C([C])([C])[C][C]([C])[C];169.158:[C]([C])[C][C][C]1[C][C]OC([C])([C])[C]1 228.172544628 CNP0180461 C13H24O3 69.0694:[C5H9]+;81.07:[C6H11-2H]+;83.0862:[C6H11]+;87.0439:[C4H5O2+H]+H+;95.0852:[C7H12-H]+;97.103:[C7H13]+;99.0817:[C6H12O-H]+;101.0596:[C5H7O2+H]+H+;109.1014:[C8H14-H]+;111.0811:[C7H12O-H]+;111.1152:[C8H14]+H+;139.1124:[C9H15O]+;151.1494:[C11H19]+;169.158:[C11H21O]+ UHFFFAOYSA ZXGYYRYGYLSGJQ 324.62020921409203 69.0694_194.3;81.07_305.3;83.0862_266.4;87.0439_527.3;95.0852_638.3;97.103_147.1;99.0817_136.0;101.0596_152.6;109.1014_305.3;111.0811_272.0;111.1152_149.9;139.1124_777.0;151.1494_527.3;169.158_177.6 14 48 856 856_CNP0180461 0.8313586418132491 0.6497928768584719 InChI=1S/C13H24O3/c14-13-9-7-5-3-1-2-4-6-8-10-15-11-12-16-13/h1-12H2 1563.0;796.0;720.0;1551.0;796.0;696.0;1551.0;808.0;796.0;708.0;696.0;1551.0;808.0;796.0;808.0 2 69.0694:[C]([C])[C][C][C];81.07:[C]([C])[C][C][C][C];83.0862:[C][C][C][C][C][C];87.0439:[C]([C])C(=O)O[C];95.0852:[C][C][C][C][C][C][C];97.0643:[C]([C])[C][C][C][C]=O;97.103:[C]([C][C][C][C][C])[C];99.0817:[C]([C])[C][C][C][C]=O;101.0596:[C]([C])[C]C(=O)O[C];109.1014:[C]([C][C][C][C][C][C])[C];111.0811:[C][C][C][C][C][C][C]=O;111.1152:[C]([C][C][C][C][C])[C][C];139.1124:[C]([C][C][C][C][C][C]=O)[C][C];151.1494:[C]([C][C][C][C][C][C])[C][C][C][C];169.158:[C]([C][C][C][C][C][C]=O)[C][C][C][C] 228.172544628 CNP0127605 C13H24O3 69.0694:[C5H10-H]+;81.07:[C6H10-H]+;83.0862:[C6H12-H]+;87.0439:[C4H6O2]+H+;95.0852:[C7H12-H]+;97.0643:[C6H10O-H]+;97.103:[C7H14-H]+;99.0817:[C6H10O]+H+;101.0596:[C5H8O2]+H+;109.1014:[C8H14-H]+;111.0811:[C7H12O-H]+;111.1152:[C8H16-H]+;139.1124:[C9H16O-H]+;151.1494:[C11H20-H]+;169.158:[C11H20O]+H+ UHFFFAOYSA YEBHGHOBBXQRCX 314.9009430426185 69.0694_194.3;81.07_305.3;83.0862_266.4;87.0439_527.3;95.0852_638.3;97.0643_147.1;97.103_147.1;99.0817_136.0;101.0596_152.6;109.1014_305.3;111.0811_272.0;111.1152_149.9;139.1124_777.0;151.1494_527.3;169.158_177.6 15 48 856 856_CNP0127605 0.7708812317117109 0.6488277501992477 InChI=1S/C13H24O3/c1-6-12(15)9(3)8-10(4)13(7-2)16-11(5)14/h9-10,13H,6-8H2,1-5H3 1303.0;796.0;360.0;1291.0;808.0;696.0;796.0;348.0;348.0;1291.0;796.0;808.0;808.0 2 69.0694:[C]([C])[C][C][C];81.07:[C]([C])[C][C]([C])[C];83.0862:[C]([C])[C][C]([C])[C];87.0439:C([C])(=O)O[C][C];97.0643:[C]([C])([C][C][C])[C]=O;99.0817:[C]([C])C([C]([C])[C])=O;101.0596:[C]([C])[C]OC([C])=O;109.1014:[C]([C])[C][C]([C])[C][C][C];111.0811:[C]([C])([C][C][C])C([C])=O;111.1152:[C]([C])[C][C]([C])[C][C][C];139.1124:[C]([C])[C][C]([C])[C][C]([C])[C]=O;151.1494:[C]([C])[C][C]([C])[C][C]([C])[C][C][C];169.158:[C]([C])C([C]([C])[C][C]([C])[C][C][C])=O 228.172544628 CNP0136156 C13H24O3 69.0694:[C5H10-H]+;81.07:[C6H11-2H]+;83.0862:[C6H12-H]+;87.0439:[C4H6O2]+H+;97.0643:[C6H10O-H]+;99.0817:[C6H11O]+;101.0596:[C5H9O2]+;109.1014:[C8H15-2H]+;111.0811:[C7H12O-H]+;111.1152:[C8H16-H]+;139.1124:[C9H16O-H]+;151.1494:[C11H21-2H]+;169.158:[C11H21O]+ UHFFFAOYSA AUERNSKMEZMHFW 314.4332258576986 69.0694_194.3;81.07_305.3;83.0862_266.4;87.0439_527.3;97.0643_147.1;99.0817_136.0;101.0596_152.6;109.1014_305.3;111.0811_272.0;111.1152_149.9;139.1124_777.0;151.1494_527.3;169.158_177.6 13 48 856 856_CNP0136156 0.9608545861836982 0.6353595009559553 InChI=1S/C13H24O3/c1-11(2)9-5-6-12(11,3)13(15,8-16-4)10(9)7-14/h9-10,14-15H,5-8H2,1-4H3 1044.0;1592.0;1256.0;1044.0;1044.0;1244.0;1044.0;1592.0;1044.0;1392.0;1056.0;796.0;1492.0;696.0;1244.0;1156.0;1044.0 2 69.0694:[C]([C])[C]([C])[C];81.07:[C]([C])([C])[C]([C])[C];83.0862:[C][C][C][C]([C])[C];87.0439:[C]([C]O[C])([C])[O];93.0691:[C]1[C][C][C]([C])[C]1[C];95.0852:[C]1[C][C][C]([C])[C]1[C];97.0643:[C]([C][O])[C][C]([C])[C];97.103:[C]([C])[C]([C])[C]([C])[C];99.0817:[C]([C][O])[C][C]([C])[C];101.0596:[C]([C])[C]([C]O[C])[O];109.1014:[C]1[C][C]C([C])([C])[C]1[C];111.0811:[C]([C][C][C][C][O])[C][C];111.1152:[C]1[C][C]C([C])([C])[C]1[C];121.1006:[C]1[C][C]([C])C([C])([C])[C]1[C];135.1149:[C]1[C][C]([C][C])C([C])([C])[C]1[C];139.1124:[C]1[C][C]([C][C][O])[C]([C])[C]1[C];169.158:[C]1[C][C]C([C])([C])C1([C])[C][C]O[C] 228.172544628 CNP0092072 C13H24O3 69.0694:[C5H9]+;81.07:[C6H11-2H]+;83.0862:[C6H11]+;87.0439:[C4H7O2]+;93.0691:[C7H11-2H]+;95.0852:[C7H11]+;97.0643:[C6H11O-2H]+;97.103:[C7H13]+;99.0817:[C6H11O]+;101.0596:[C5H8O2]+H+;109.1014:[C8H14-H]+;111.0811:[C7H12O-H]+;111.1152:[C8H14]+H+;121.1006:[C9H15-2H]+;135.1149:[C10H16-H]+;139.1124:[C9H15O]+;169.158:[C11H18O+2H]+H+ UHFFFAOYSA XKTZJMQZHWBCSZ 307.9062777502487 69.0694_194.3;81.07_305.3;83.0862_266.4;87.0439_527.3;93.0691_141.5;95.0852_638.3;97.0643_147.1;97.103_147.1;99.0817_136.0;101.0596_152.6;109.1014_305.3;111.0811_272.0;111.1152_149.9;121.1006_638.3;135.1149_147.1;139.1124_777.0;169.158_177.6 17 48 856 856_CNP0092072 0.665250907834247 0.6339407079350119 InChI=1S/C13H24O3/c1-3-4-5-6-7-9-12(14)10-8-11-13(15)16-2/h3-11H2,1-2H3 696.0;348.0;1291.0;796.0;348.0;1291.0;796.0;796.0;1091.0;348.0;796.0;796.0 2 69.0694:[C]([C])[C][C][C];83.0862:[C]([C])[C][C][C][C];87.0439:[C]([C])C(=O)O[C];97.0643:[C]([C])[C][C][C][C]=O;99.0817:[C]([C])[C][C][C][C]=O;101.0596:[C][C][C]C(=O)O[C];109.1014:[C]([C])[C][C][C][C][C][C];111.0811:[C]([C])[C][C][C][C][C]=O;111.1152:[C]([C])[C][C][C][C][C][C];139.1124:[C]([C])[C][C][C][C]C([C][C])=O;151.1494:[C]([C])[C][C][C][C][C][C][C][C][C];169.158:[C]([C])[C][C][C][C][C]C([C][C][C])=O 228.172544628 CNP0207879 C13H24O3 69.0694:[C5H10-H]+;83.0862:[C6H12-H]+;87.0439:[C4H7O2]+;97.0643:[C6H10O-H]+;99.0817:[C6H10O]+H+;101.0596:[C5H9O2]+;109.1014:[C8H15-2H]+;111.0811:[C7H12O-H]+;111.1152:[C8H15]+;139.1124:[C9H16O-H]+;151.1494:[C11H21-2H]+;169.158:[C11H21O]+ UHFFFAOYSA IQOYTGDLAQAXMD 307.2187059466959 69.0694_194.3;83.0862_266.4;87.0439_527.3;97.0643_147.1;99.0817_136.0;101.0596_152.6;109.1014_305.3;111.0811_272.0;111.1152_149.9;139.1124_777.0;151.1494_527.3;169.158_177.6 12 48 856 856_CNP0207879 0.7915205304950326 0.6285895530296302 InChI=1S/C13H24O3/c1-12(2)5-4-6-13(3)9(15)7-8(14)10(16)11(12)13/h8-11,14-16H,4-7H2,1-3H3 1156.0;796.0;696.0;796.0;1044.0;1592.0;1592.0;1392.0;1044.0;1392.0;1044.0;1492.0;1044.0;1056.0;1044.0 2 69.0694:[C]([C])[C]([C])[C];83.0862:[C]([C][C])[C]([C])[C];87.0439:[C]([C])([C]([C])[O])[O];95.0852:[C]([C][C])C([C])([C])[C];97.0643:[C]([C][O])C([C])([C])[C];97.103:[C]([C][C])C([C])([C])[C];99.0817:[C]([C])[C]([C])[C]([C])[O];101.0596:[C]([C][O])[C]([C])[C][O];109.1014:[C]1[C][C][C]([C])[C][C]1[C];111.0811:[C][C][C]C([C])([C][O])[C];111.1152:[C]([C][C][C][C])[C]([C])[C];135.1149:[C]1[C][C]C([C])([C])[C]C1([C])[C];139.1124:[C]1[C][C]C([C])([C][O])[C][C]1[C];151.1494:[C]1[C][C]C([C])([C][C])[C]C1([C])[C];169.158:[C]1[C][C]C([C])([C]([C])[O])[C]C1([C])[C] 228.172544628 CNP0274894 C13H24O3 69.0694:[C5H10-H]+;83.0862:[C6H12-H]+;87.0439:[C4H7O2]+;95.0852:[C7H13-2H]+;97.0643:[C6H11O-2H]+;97.103:[C7H13]+;99.0817:[C6H11O]+;101.0596:[C5H8O2]+H+;109.1014:[C8H13]+;111.0811:[C7H12O-H]+;111.1152:[C8H15]+;135.1149:[C10H15]+;139.1124:[C9H15O]+;151.1494:[C11H17+H]+H+;169.158:[C11H20O]+H+ UHFFFAOYSA MNJZVIWXEFIIPW 304.6254430992811 69.0694_194.3;83.0862_266.4;87.0439_527.3;95.0852_638.3;97.0643_147.1;97.103_147.1;99.0817_136.0;101.0596_152.6;109.1014_305.3;111.0811_272.0;111.1152_149.9;135.1149_147.1;139.1124_777.0;151.1494_527.3;169.158_177.6 15 48 856 856_CNP0274894 0.6698968057988032 0.6196371273724713 InChI=1S/C13H24O3/c1-12-5-3-11(10(9-12)4-7-14)13(2,16-12)6-8-15/h10-11,14-15H,3-9H2,1-2H3 1056.0;1168.0;1504.0;1404.0;808.0;1256.0;1056.0;1504.0;1156.0;1044.0;1404.0;1056.0;1044.0;1156.0;1168.0;696.0 2 69.0694:[C]([C])[C]([C])[C];81.07:[C]([C][C])[C]([C])[C];83.0862:[C]([C][C])[C]([C])[C];87.0439:[C]([C][C]([C])[O])[O];93.0691:[C]1[C][C][C][C][C]1[C];95.0852:[C]1[C][C][C][C][C]1[C];97.0643:[C]([C][C])C([C])([C])[O];97.103:[C]1[C][C][C][C][C]1[C];99.0817:[C][C][C][C][C][C][O];101.0596:[C]([C]C([C])([C])[O])[O];109.1014:[C]1[C][C][C]([C])[C][C]1[C];111.0811:[C]1[C][C][C]([C])O[C]1[C];111.1152:[C]1[C][C][C]([C])[C][C]1[C];121.1006:[C]1[C][C][C]([C][C])[C][C]1[C];139.1124:[C]1[C][C]2[C][C]C1([C])O[C]2[C];169.158:[C]1[C][C]([C][C][C]1[C])[C]([C])[C][C][O] 228.172544628 CNP0135741 C13H24O3 69.0694:[C5H9]+;81.07:[C6H10-H]+;83.0862:[C6H10]+H+;87.0439:[C4H8O2-H]+;93.0691:[C7H11-2H]+;95.0852:[C7H11]+;97.0643:[C6H10O-H]+;97.103:[C7H11+H]+H+;99.0817:[C6H11O]+;101.0596:[C5H9O2]+;109.1014:[C8H13]+;111.0811:[C7H11O]+;111.1152:[C8H13+H]+H+;121.1006:[C9H14-H]+;139.1124:[C9H14O]+H+;169.158:[C11H19O+H]+H+ UHFFFAOYSA OCVMQZTUMWZHLP 300.28694173621943 69.0694_194.3;81.07_305.3;83.0862_266.4;87.0439_527.3;93.0691_141.5;95.0852_638.3;97.0643_147.1;97.103_147.1;99.0817_136.0;101.0596_152.6;109.1014_305.3;111.0811_272.0;111.1152_149.9;121.1006_638.3;139.1124_777.0;169.158_177.6 16 48 856 856_CNP0135741 0.697935011697403 0.6169618429537098 InChI=1S/C13H24O3/c1-9(15)4-5-12-10(8-14)6-11(16)7-13(12,2)3/h9,11,14-16H,4-8H2,1-3H3 1056.0;1156.0;1144.0;1056.0;960.0;1144.0;1408.0;1044.0;1308.0;796.0;960.0;1320.0;1044.0;1420.0;1420.0;796.0 2 69.0694:[C][C][C]([C])[C];81.07:[C]([C])[C][C]([C])[C];83.0862:[C]([C])[C][C]([C])[C];87.0439:[C]([C][C][O])[C][O];95.0496:[C]([C][C]([C])[O])[C]=[C];95.0852:[C]([C])[C]C([C])([C])[C];97.0643:[C]([C])[C]=C([C])[C][O];97.103:[C]([C])[C]C([C])([C])[C];99.0817:[C]([C])([C][C]([C])[C])[O];101.0596:[C]([C][C]([C])[O])[C][O];109.1014:[C]([C][C][C])[C][C]([C])[C];111.0811:[C]([C][O])=C([C])[C]([C])[C];111.1152:[C]([C][C][C])[C][C]([C])[C];121.1006:[C]([C][C][C])[C]C([C])([C])[C];139.1124:[C]=1[C][C]([C]C([C])([C])C1[C])[O];169.158:[C]([C][C]([C])[O])C(=[C][C])C([C])([C])[C] 228.172544628 CNP0196449 C13H24O3 69.0694:[C5H8]+H+;81.07:[C6H10-H]+;83.0862:[C6H10]+H+;87.0439:[C4H7O2]+;95.0496:[C6H8O-H]+;95.0852:[C7H12-H]+;97.0643:[C6H9O]+;97.103:[C7H12]+H+;99.0817:[C6H12O-H]+;101.0596:[C5H9O2]+;109.1014:[C8H13]+;111.0811:[C7H11O]+;111.1152:[C8H13+H]+H+;121.1006:[C9H14-H]+;139.1124:[C9H13O+H]+H+;169.158:[C11H19O+H]+H+ UHFFFAOYSA LKWMZVHVTJJXJZ 298.9904523218568 69.0694_194.3;81.07_305.3;83.0862_266.4;87.0439_527.3;95.0496_305.3;95.0852_638.3;97.0643_147.1;97.103_147.1;99.0817_136.0;101.0596_152.6;109.1014_305.3;111.0811_272.0;111.1152_149.9;121.1006_638.3;139.1124_777.0;169.158_177.6 16 48 856 856_CNP0196449 0.6764713331396527 0.6117966800100981 InChI=1S/C13H24O3/c1-9(2)12-5-4-10(3)6-13(12)15-8-11(7-14)16-13/h9-12,14H,4-8H2,1-3H3 796.0;708.0;1244.0;796.0;1244.0;1268.0;1068.0;1516.0;1044.0;1416.0;1256.0;1244.0;1068.0;796.0;1268.0;1068.0 2 69.0694:[C]([C])([C])[C][C];81.07:[C]([C][C]([C])[C])[C];83.0862:[C]([C])[C][C]([C])[C];87.0439:[C]1[C]O[C]([C])O1;93.0691:[C]1[C][C]([C])[C][C][C]1;95.0852:[C]1[C][C]([C])[C][C][C]1;97.0643:[C]([C])([C])[C]([C])[C][O];97.103:[C]([C][C][C])[C][C][C];99.0817:[C]([C])([C])[C]([C])[C][O];101.0596:[C]1([C])[C]O[C]([C])O1;109.1014:[C]([C][C]([C])[C])[C][C][C];111.0811:[C]1[C][C]([C])[C][C]([C]1)[O];111.1152:[C]([C][C][C])[C][C]([C])[C];121.1006:[C]1[C][C]([C])[C][C][C]1[C][C];139.1124:[C]1[C][C]([C])[C][C]([C]1[C][C])[O];169.158:[C]1[C][C]([C])[C][C]([C]1[C]([C])[C])O[C] 228.172544628 CNP0002941 C13H24O3 69.0694:[C5H10-H]+;81.07:[C6H11-2H]+;83.0862:[C6H12-H]+;87.0439:[C4H4O2+2H]+H+;93.0691:[C7H11-2H]+;95.0852:[C7H11]+;97.0643:[C6H10O-H]+;97.103:[C7H13]+;99.0817:[C6H10O]+H+;101.0596:[C5H6O2+2H]+H+;109.1014:[C8H15-2H]+;111.0811:[C7H11O]+;111.1152:[C8H16-H]+;121.1006:[C9H15-2H]+;139.1124:[C9H15O]+;169.158:[C11H20O]+H+ UHFFFAOYSA ZBJCYZPANVLBRK 296.48732441781493 69.0694_194.3;81.07_305.3;83.0862_266.4;87.0439_527.3;93.0691_141.5;95.0852_638.3;97.0643_147.1;97.103_147.1;99.0817_136.0;101.0596_152.6;109.1014_305.3;111.0811_272.0;111.1152_149.9;121.1006_638.3;139.1124_777.0;169.158_177.6 16 48 856 856_CNP0002941 0.6638858516856609 0.6116420276682645 InChI=1S/C13H24O3/c1-9(2)12-5-4-10(3)6-13(12)15-7-11(14)8-16-13/h9-12,14H,4-8H2,1-3H3 796.0;708.0;1244.0;796.0;1256.0;1268.0;1068.0;1516.0;1044.0;1416.0;1256.0;1244.0;1068.0;796.0;1268.0;1068.0 2 69.0694:[C]([C])([C])[C][C];81.07:[C]([C][C]([C])[C])[C];83.0862:[C]([C])[C][C]([C])[C];87.0439:[C]1[C]O[C]O[C]1;93.0691:[C]1[C][C]([C])[C][C][C]1;95.0852:[C]1[C][C]([C])[C][C][C]1;97.0643:[C]([C])([C])[C]([C])[C][O];97.103:[C]([C][C][C])[C][C][C];99.0817:[C]([C])([C])[C]([C])[C][O];101.0596:[C]1[C]O[C]([C])O[C]1;109.1014:[C]([C][C]([C])[C])[C][C][C];111.0811:[C]1[C][C]([C])[C][C]([C]1)[O];111.1152:[C]([C][C][C])[C][C]([C])[C];121.1006:[C]1[C][C]([C])[C][C][C]1[C][C];139.1124:[C]1[C][C]([C])[C][C]([C]1[C][C])[O];169.158:[C]1[C][C]([C])[C][C]([C]1[C]([C])[C])O[C] 228.172544628 CNP0002572 C13H24O3 69.0694:[C5H10-H]+;81.07:[C6H11-2H]+;83.0862:[C6H12-H]+;87.0439:[C4H4O2+2H]+H+;93.0691:[C7H11-2H]+;95.0852:[C7H11]+;97.0643:[C6H10O-H]+;97.103:[C7H13]+;99.0817:[C6H10O]+H+;101.0596:[C5H6O2+2H]+H+;109.1014:[C8H15-2H]+;111.0811:[C7H11O]+;111.1152:[C8H16-H]+;121.1006:[C9H15-2H]+;139.1124:[C9H15O]+;169.158:[C11H20O]+H+ UHFFFAOYSA GECFTYLLVUKXOY 296.4123771999836 69.0694_194.3;81.07_305.3;83.0862_266.4;87.0439_527.3;93.0691_141.5;95.0852_638.3;97.0643_147.1;97.103_147.1;99.0817_136.0;101.0596_152.6;109.1014_305.3;111.0811_272.0;111.1152_149.9;121.1006_638.3;139.1124_777.0;169.158_177.6 16 48 856 856_CNP0002572 0.6690809543631648 0.6112516871404264 InChI=1S/C13H24O3/c1-8(2)10(7-6-9(3)14)11-12(16-11)13(4,5)15/h8,10-12,15H,6-7H2,1-5H3 796.0;1256.0;808.0;796.0;696.0;1256.0;1256.0;796.0;1056.0;696.0;348.0;1291.0;796.0;1091.0;708.0 2 69.0694:[C]([C])([C])[C][C];81.07:[C]([C])([C])[C]([C])[C];83.0862:[C]([C])[C][C]([C])[C];87.0439:[C]1([C]O1)[C]([C])[O];95.0496:[C]([C]C([C])=O)[C][C];95.0852:[C]([C])[C]([C]([C])[C])[C];97.0643:[C]([C])([C])[C][C]1[C]O1;97.103:[C]([C])[C]([C]([C])[C])[C];99.0817:[C]([C])([C])[C][C]1[C]O1;101.0596:[C]1([C]O1)C([C])([C])[O];109.1014:[C]([C][C][C])[C][C]([C])[C];111.0811:[C]([C])([C])[C]([C])[C]1[C]O1;111.1152:[C]([C][C][C])[C][C]([C])[C];139.1124:[C]([C])([C])[C][C]1[C]([C]([C])[C])O1;169.158:[C]([C])[C]([C]([C])[C])[C]1[C]([C]([C])[C])O1 228.172544628 CNP0270843 C13H24O3 69.0694:[C5H10-H]+;81.07:[C6H11-2H]+;83.0862:[C6H12-H]+;87.0439:[C4H6O2]+H+;95.0496:[C6H9O-2H]+;95.0852:[C7H13-2H]+;97.0643:[C6H10O-H]+;97.103:[C7H13]+;99.0817:[C6H10O]+H+;101.0596:[C5H9O2]+;109.1014:[C8H15-2H]+;111.0811:[C7H12O-H]+;111.1152:[C8H15]+;139.1124:[C9H15O]+;169.158:[C11H19O+H]+H+ UHFFFAOYSA NZONGNWZJAITOL 296.2232113831494 69.0694_194.3;81.07_305.3;83.0862_266.4;87.0439_527.3;95.0496_305.3;95.0852_638.3;97.0643_147.1;97.103_147.1;99.0817_136.0;101.0596_152.6;109.1014_305.3;111.0811_272.0;111.1152_149.9;139.1124_777.0;169.158_177.6 15 48 856 856_CNP0270843 0.7424649150283146 0.5985289496236433 InChI=1S/C13H24O3/c1-3-4-5-6-7-8-9-12(14)10-11-13(15)16-2/h3-11H2,1-2H3 696.0;1191.0;1291.0;796.0;348.0;796.0;796.0;348.0;796.0;796.0;796.0;808.0 2 69.0694:[C]([C])[C][C][C];83.0862:[C]([C])[C][C][C][C];87.0439:[C]([C])C(=O)O[C];97.0643:[C]([C])[C][C][C][C]=O;97.103:[C]([C])[C][C][C][C][C];99.0077:[C]([C][C]=O)C(=O)[O];99.0817:[C]([C])[C][C][C][C]=O;101.0596:[C]([C][C])C(=O)O[C];111.0811:[C]([C])[C][C][C][C][C]=O;139.1124:[C]([C])[C][C][C][C][C]C([C])=O;151.1494:[C]([C])[C][C][C][C][C][C][C][C][C];169.158:[C]([C])[C][C][C][C][C][C]C([C][C])=O 228.172544628 CNP0158431 C13H24O3 69.0694:[C5H10-H]+;83.0862:[C6H12-H]+;87.0439:[C4H7O2]+;97.0643:[C6H10O-H]+;97.103:[C7H14-H]+;99.0077:[C4H4O3-H]+;99.0817:[C6H10O]+H+;101.0596:[C5H7O2+H]+H+;111.0811:[C7H12O-H]+;139.1124:[C9H16O-H]+;151.1494:[C11H21-2H]+;169.158:[C11H21O]+ UHFFFAOYSA OQOJOTYKXCZXLO 290.05755124004617 69.0694_194.3;83.0862_266.4;87.0439_527.3;97.0643_147.1;97.103_147.1;99.0077_116.6;99.0817_136.0;101.0596_152.6;111.0811_272.0;139.1124_777.0;151.1494_527.3;169.158_177.6 12 48 856 856_CNP0158431 0.7825557923711742 0.5975441359358076 InChI=1S/C13H24O3/c1-2-16-13(15)11-9-7-5-3-4-6-8-10-12-14/h12H,2-11H2,1H3 796.0;1291.0;1091.0;796.0;348.0;1291.0;808.0;796.0;348.0;348.0;1291.0;808.0;796.0;808.0 2 69.0694:[C]([C])[C][C][C];81.07:[C]([C])[C][C][C][C];83.0862:[C][C][C][C][C][C];87.0439:[C]([C])OC([C])=O;95.0852:[C]([C][C])[C][C][C][C];97.0643:[C]([C])[C][C][C][C]=O;97.103:[C]([C][C][C][C][C])[C];99.0817:[C]([C])[C][C][C][C]=O;101.0596:[C]([C])OC([C][C])=O;109.1014:[C]([C][C][C])[C][C][C][C];111.0811:[C][C][C][C][C][C][C]=O;111.1152:[C]([C][C][C][C][C])[C][C];139.1124:[C]([C][C][C][C][C][C]=O)[C][C];169.158:[C]([C])O[C][C][C][C][C][C][C][C][C] 228.172544628 CNP0279106 C13H24O3 69.0694:[C5H10-H]+;81.07:[C6H11-2H]+;83.0862:[C6H12-H]+;87.0439:[C4H7O2]+;95.0852:[C7H13-2H]+;97.0643:[C6H10O-H]+;97.103:[C7H14-H]+;99.0817:[C6H11O]+;101.0596:[C5H9O2]+;109.1014:[C8H15-2H]+;111.0811:[C7H12O-H]+;111.1152:[C8H16-H]+;139.1124:[C9H16O-H]+;169.158:[C11H21O]+ UHFFFAOYSA UZJLPIKFVDJBKW 289.5802933782486 69.0694_194.3;81.07_305.3;83.0862_266.4;87.0439_527.3;95.0852_638.3;97.0643_147.1;97.103_147.1;99.0817_136.0;101.0596_152.6;109.1014_305.3;111.0811_272.0;111.1152_149.9;139.1124_777.0;169.158_177.6 14 48 856 856_CNP0279106 0.9246494089691852 0.5771876905741787 InChI=1S/C13H24O3/c1-9(15)4-5-12-10(8-14)6-11(16)7-13(12,2)3/h9-10,12,14-15H,4-8H2,1-3H3 1044.0;1244.0;1044.0;1044.0;696.0;1244.0;1244.0;796.0;1044.0;696.0;696.0;1156.0;1044.0;1056.0;796.0 2 69.0694:[C]([C])[C]([C])[C];81.07:[C]([C])C([C])([C])[C];83.0862:[C]([C])C([C])([C])[C];87.0439:[C]([C][C]=O)[C][O];95.0496:[C]([C]C([C])([C])[C])=O;95.0852:[C]([C])[C]C([C])([C])[C];97.0643:C([C])([C][C]([C])[C])=O;97.103:[C]([C])[C]C([C])([C])[C];99.0817:C([C])([C][C]([C])[C])=O;101.0596:[C]([C]C([C])=O)[C][O];109.1014:[C]([C][C][C])[C][C]([C])[C];111.0811:[C]([C]C([C])([C])[C][C])=O;111.1152:[C]([C][C][C])[C][C]([C])[C];139.1124:[C]1[C]C([C]C([C])([C])[C]1[C])=O;169.158:[C]([C][C]([C])[O])[C]([C][C])C([C])([C])[C] 228.172544628 CNP0381484 C13H24O3 69.0694:[C5H9]+;81.07:[C6H11-2H]+;83.0862:[C6H11]+;87.0439:[C4H6O2]+H+;95.0496:[C6H9O-2H]+;95.0852:[C7H13-2H]+;97.0643:[C6H10O-H]+;97.103:[C7H13]+;99.0817:[C6H10O]+H+;101.0596:[C5H8O2]+H+;109.1014:[C8H14-H]+;111.0811:[C7H11O]+;111.1152:[C8H14]+H+;139.1124:[C9H13O+H]+H+;169.158:[C11H21O]+ UHFFFAOYSA WKJFOHDRXKWXDA 279.71520548691325 69.0694_194.3;81.07_305.3;83.0862_266.4;87.0439_527.3;95.0496_305.3;95.0852_638.3;97.0643_147.1;97.103_147.1;99.0817_136.0;101.0596_152.6;109.1014_305.3;111.0811_272.0;111.1152_149.9;139.1124_777.0;169.158_177.6 15 48 856 856_CNP0381484 0.6608384466472327 0.5693265513256668 InChI=1S/C13H24O3/c1-3-5-6-9-12(14)10-7-8-11-13(15)16-4-2/h3-11H2,1-2H3 1291.0;1203.0;1091.0;348.0;1291.0;796.0;1091.0;348.0;348.0;1291.0;796.0;1091.0;796.0 2 81.07:[C]([C])[C][C][C][C];83.0862:[C]([C])[C][C][C][C];87.0439:[C]([C])OC([C])=O;95.0852:[C]([C])[C][C][C][C][C];97.0643:[C]([C])[C][C]C([C])=O;97.103:[C]([C])[C][C][C][C][C];99.0817:[C]([C])[C][C][C][C]=O;101.0596:[C]([C])OC([C][C])=O;109.1014:[C]([C])[C][C][C][C][C][C];111.0811:[C]([C])[C][C]C([C][C])=O;111.1152:[C]([C])[C][C][C][C][C][C];139.1124:[C]([C])[C][C]C([C][C][C][C])=O;169.158:[C]([C])[C][C][C][C][C][C][C][C][C]=O 228.172544628 CNP0208298 C13H24O3 81.07:[C6H11-2H]+;83.0862:[C6H11]+;87.0439:[C4H7O2]+;95.0852:[C7H13-2H]+;97.0643:[C6H10O-H]+;97.103:[C7H13]+;99.0817:[C6H11O]+;101.0596:[C5H9O2]+;109.1014:[C8H15-2H]+;111.0811:[C7H12O-H]+;111.1152:[C8H15]+;139.1124:[C9H16O-H]+;169.158:[C11H19O+H]+H+ UHFFFAOYSA NOGPRWAPTGIWJC 275.9055605201757 81.07_305.3;83.0862_266.4;87.0439_527.3;95.0852_638.3;97.0643_147.1;97.103_147.1;99.0817_136.0;101.0596_152.6;109.1014_305.3;111.0811_272.0;111.1152_149.9;139.1124_777.0;169.158_177.6 13 48 856 856_CNP0208298 0.881868185286709 0.5618355609763315 InChI=1S/C13H24O3/c1-8(2)11-6-5-9(3)7-12(11)16-13(15)10(4)14/h8-12,14H,5-7H2,1-4H3 796.0;1244.0;1191.0;796.0;1256.0;808.0;1256.0;708.0;1244.0;1056.0;1144.0;1244.0;808.0;796.0;808.0 2 69.0694:[C]([C])([C])[C][C];81.07:[C]([C][C]([C])[C])[C];83.0862:[C]([C])[C][C]([C])[C];87.0439:[C]([C])C(=O)O[C];95.0852:[C]1[C][C]([C])[C][C][C]1;97.0643:[C]([C])([C])[C]([C])[C][O];97.103:[C]1[C][C]([C])[C][C][C]1;99.0077:[C]([C])OC([C][O])=O;99.0817:[C]([C])([C])[C]([C])[C][O];101.0596:[C]([C])[C][C]O[C]=O;109.1014:[C]([C][C]([C])[C])[C][C][C];111.0811:[C]1[C][C]([C])[C][C]([C]1)[O];111.1152:[C]([C][C][C])[C][C]([C])[C];139.1124:[C]1[C][C]([C])[C][C]([C]1[C][C])[O];169.158:[C]1[C][C]([C])[C][C]([C]1[C]([C])[C])O[C] 228.172544628 CNP0387764 C13H24O3 69.0694:[C5H10-H]+;81.07:[C6H11-2H]+;83.0862:[C6H12-H]+;87.0439:[C4H4O2+2H]+H+;95.0852:[C7H12-H]+;97.0643:[C6H11O-2H]+;97.103:[C7H12]+H+;99.0077:[C4H5O3-2H]+;99.0817:[C6H11O]+;101.0596:[C5H7O2+H]+H+;109.1014:[C8H15-2H]+;111.0811:[C7H12O-H]+;111.1152:[C8H16-H]+;139.1124:[C9H16O-H]+;169.158:[C11H19O+H]+H+ UHFFFAOYSA UJNOLBSYLSYIBM 272.275296155424 69.0694_194.3;81.07_305.3;83.0862_266.4;87.0439_527.3;95.0852_638.3;97.0643_147.1;97.103_147.1;99.0077_116.6;99.0817_136.0;101.0596_152.6;109.1014_305.3;111.0811_272.0;111.1152_149.9;139.1124_777.0;169.158_177.6 15 48 856 856_CNP0387764 0.803257737509329 0.4987438588098661 InChI=1S/C13H24O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h5-6,9-11,14-16H,7-8H2,1-4H3 1056.0;1156.0;1256.0;1056.0;1144.0;1244.0;1044.0;796.0;696.0;1156.0;1044.0;1056.0;708.0 2 69.0694:[C][C][C]([C])[C];81.07:[C]([C])[C][C]([C])[C];83.0862:[C]([C])[C][C]([C])[C];87.0439:[C](=[C][C][O])[C][O];95.0496:[C](=[C])[C]([C]([C])[C])[O];97.0643:[C](=[C])[C]([C]([C])[C])[O];99.0817:[C]([C])([C][C]([C])[C])[O];101.0596:[C](=[C][C]([C])[O])[C][O];109.1014:[C]([C])[C][C][C][C]([C])[C];111.0811:[C](=[C])[C](C([C])([C])[C])[O];111.1152:[C]([C])[C][C][C][C]([C])[C];139.1124:[C]1([C])[C][C][C]C([C])([C])[C]1[O];169.158:[C](=[C][C][C])C([C]([C])[C])([C]([C])[C])[O] 228.172544628 CNP0103943 C13H24O3 69.0694:[C5H8]+H+;81.07:[C6H10-H]+;83.0862:[C6H10]+H+;87.0439:[C4H5O2+H]+H+;95.0496:[C6H9O-2H]+;97.0643:[C6H9O]+;99.0817:[C6H12O-H]+;101.0596:[C5H8O2]+H+;109.1014:[C8H14-H]+;111.0811:[C7H11O]+;111.1152:[C8H14]+H+;139.1124:[C9H15O]+;169.158:[C11H18O+2H]+H+ UHFFFAOYSA OJGKTHCXUFNMIQ 241.69995866259515 69.0694_194.3;81.07_305.3;83.0862_266.4;87.0439_527.3;95.0496_305.3;97.0643_147.1;99.0817_136.0;101.0596_152.6;109.1014_305.3;111.0811_272.0;111.1152_149.9;139.1124_777.0;169.158_177.6 13 48 856 856_CNP0103943 0.6532231772259848 0.4978603478229522 InChI=1S/C13H24O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h7,10-11,14-16H,5-6,8H2,1-4H3 1056.0;1520.0;1256.0;1320.0;1420.0;1044.0;1244.0;1044.0;960.0;796.0;1056.0;1044.0;1256.0;808.0 2 69.0694:[C][C][C]([C])[C];79.0533:[C]([C])[C][C]([C])[C];81.07:[C]([C])[C][C]([C])[C];83.0862:[C]([C])[C][C]([C])[C];87.0439:[C]([C][C][O])[C][O];95.0496:[C]([C])[C](C([C])=[C])[O];97.0643:[C]([C])[C](C([C])=[C])[O];99.0817:[C]([C])([C][C]([C])[C])[O];101.0596:[C]([C][C]([C])[O])[C][O];109.1014:[C]([C])=[C][C][C][C]([C])[C];111.0811:[C]=[C][C]([C][C]([C])[C])[O];111.1152:[C]([C])=[C][C][C][C]([C])[C];139.1124:C1([C])=[C][C][C]C([C])([C])[C]1[O];169.158:[C]([C][C][C])C(C([C])=[C])([C]([C])[C])[O] 228.172544628 CNP0263823 C13H24O3 69.0694:[C5H8]+H+;79.0533:[C6H9-2H]+;81.07:[C6H9]+;83.0862:[C6H9+H]+H+;87.0439:[C4H7O2]+;95.0496:[C6H9O-2H]+;97.0643:[C6H9O]+;99.0817:[C6H11O]+;101.0596:[C5H10O2-H]+;109.1014:[C8H12]+H+;111.0811:[C7H11O]+;111.1152:[C8H12+2H]+H+;139.1124:[C9H13O+H]+H+;169.158:[C11H18O+2H]+H+ UHFFFAOYSA JZLWGWGGZALHGM 241.2717938536597 69.0694_194.3;79.0533_185.9;81.07_305.3;83.0862_266.4;87.0439_527.3;95.0496_305.3;97.0643_147.1;99.0817_136.0;101.0596_152.6;109.1014_305.3;111.0811_272.0;111.1152_149.9;139.1124_777.0;169.158_177.6 14 48 856 856_CNP0263823 0.6437836544724037 0.4926340435477977 InChI=1S/C13H24O3/c1-5-8(2)13(15)12-7-16-10(4)9(3)11(12)6-14/h8-12,14H,5-7H2,1-4H3 1056.0;1268.0;1156.0;1068.0;1168.0;1056.0;1256.0;1551.0;796.0;1451.0;696.0;1056.0;796.0;1044.0 2 69.0694:[C]([C])([C][C])[C];79.0533:[C]([C])([C][C])[C][C];81.07:[C]([C])([C][C])[C][C];83.0862:[C]([C])([C][C])[C][C];87.0439:[C]([C][O])[C][C][O];95.0496:[C]([C])([C])C([C][C])=O;95.0852:[C]([C])[C]([C])[C][C][C];97.0643:[C]([C])[C]([C])C([C])=O;97.103:[C]([C])[C]([C])[C][C][C];99.0817:[C]([C])[C]([C])C([C])=O;101.0596:[C]([C])([C][C][C][O])[O];111.0811:[C]1([C])[C]([C])O[C][C][C]1;139.1124:[C]([C])[C]([C])C([C][C][C][C])=O;169.158:[C]([C])[C]([C])C([C][C][C]([C])[C][C])=O 228.172544628 CNP0335258 C13H24O3 69.0694:[C5H9]+;79.0533:[C6H9-2H]+;81.07:[C6H9]+;83.0862:[C6H9+H]+H+;87.0439:[C4H7O2]+;95.0496:[C6H9O-2H]+;95.0852:[C7H12-H]+;97.0643:[C6H10O-H]+;97.103:[C7H12]+H+;99.0817:[C6H10O]+H+;101.0596:[C5H9O2]+;111.0811:[C7H12O-H]+;139.1124:[C9H14O]+H+;169.158:[C11H19O+H]+H+ UHFFFAOYSA ILQFSRPXYDFPAM 238.7390357956912 69.0694_194.3;79.0533_185.9;81.07_305.3;83.0862_266.4;87.0439_527.3;95.0496_305.3;95.0852_638.3;97.0643_147.1;97.103_147.1;99.0817_136.0;101.0596_152.6;111.0811_272.0;139.1124_777.0;169.158_177.6 14 48 856 856_CNP0335258 0.7248984458990861 0.4859407964051406 InChI=1S/C13H24O3/c1-8(2)9-6-7-13(5)15-10(9)11(14)12(3,4)16-13/h8-11,14H,6-7H2,1-5H3 796.0;1056.0;796.0;808.0;1256.0;1604.0;1056.0;1404.0;1056.0;1404.0;1604.0;1068.0;808.0 2 69.0694:[C]([C])([C])[C][C];83.0862:[C][C][C][C]([C])[C];87.0439:C([C])([C])([C][O])[O];95.0496:[C]1[C][C][C]O[C]1[C];95.0852:[C][C][C]([C]([C])[C])[C];97.0643:[C]1[C][C][C]O[C]1[C];97.103:[C][C][C]([C]([C])[C])[C];99.0817:[C]([C])([C])[C]([C])[C][O];101.0596:[C]([C]O[C]([C])[C])[O];111.0811:[C]([C])[C]([C])O[C]([C])[C];111.1152:[C]([C][C][C]([C])[C])[C][C];139.1124:[C]1[C][C]([C]([C])[C])[C]O[C]1[C];169.158:[C]([C][C][C]([C])[C])[C]([C])O[C]([C])[C] 228.172544628 CNP0316653 C13H24O3 69.0694:[C5H10-H]+;83.0862:[C6H12-H]+;87.0439:[C4H8O2-H]+;95.0496:[C6H9O-2H]+;95.0852:[C7H13-2H]+;97.0643:[C6H9O]+;97.103:[C7H13]+;99.0817:[C6H11O]+;101.0596:[C5H8O2]+H+;111.0811:[C7H13O-2H]+;111.1152:[C8H15]+;139.1124:[C9H16O-H]+;169.158:[C11H21O]+ UHFFFAOYSA RMSQWELHAFWDQP 235.4953716800886 69.0694_194.3;83.0862_266.4;87.0439_527.3;95.0496_305.3;95.0852_638.3;97.0643_147.1;97.103_147.1;99.0817_136.0;101.0596_152.6;111.0811_272.0;111.1152_149.9;139.1124_777.0;169.158_177.6 13 48 856 856_CNP0316653 0.6051939743755838 0.4799660027448973 InChI=1S/C13H24O3/c1-10(14)6-9-13(16)11(2,3)7-5-8-12(13,4)15/h6,9-10,14-16H,5,7-8H2,1-4H3 1044.0;696.0;796.0;1256.0;1156.0;796.0;1044.0;1056.0;1044.0;1244.0;1044.0;708.0 2 69.0694:[C]([C])[C]([C])[C];83.0862:[C]([C][C])[C]([C])[C];87.0439:C([C])([C])([C][O])[O];95.0496:[C](=[C])[C]([C]([C])[C])[O];97.0643:[C](=[C])[C]([C]([C])[C])[O];99.0817:[C]([C])C([C])([C])[C][O];101.0596:[C](=[C][C]([C])[O])[C][O];109.1014:[C]([C][C][C][C])[C]([C])[C];111.0811:[C](=[C])[C](C([C])([C])[C])[O];111.1152:[C]([C][C][C][C])[C]([C])[C];139.1124:[C]1[C][C][C]([C])[C](C1([C])[C])[O];169.158:[C]([C][C])C([C])([C])[C]([C]=[C][C][C])[O] 228.172544628 CNP0227890 C13H24O3 69.0694:[C5H10-H]+;83.0862:[C6H12-H]+;87.0439:[C4H7O2]+;95.0496:[C6H9O-2H]+;97.0643:[C6H9O]+;99.0817:[C6H11O]+;101.0596:[C5H8O2]+H+;109.1014:[C8H14-H]+;111.0811:[C7H11O]+;111.1152:[C8H14]+H+;139.1124:[C9H15O]+;169.158:[C11H18O+2H]+H+ UHFFFAOYSA PKWNCVDFYCIMGY 232.5998826325756 69.0694_194.3;83.0862_266.4;87.0439_527.3;95.0496_305.3;97.0643_147.1;99.0817_136.0;101.0596_152.6;109.1014_305.3;111.0811_272.0;111.1152_149.9;139.1124_777.0;169.158_177.6 12 48 856 856_CNP0227890 0.6327609883085207 0.4738554100487136 InChI=1S/C13H24O3/c1-2-3-4-5-6-7-8-9-13(14)16-11-12-10-15-12/h12H,2-11H2,1H3 708.0;696.0;796.0;1091.0;796.0;808.0;796.0;696.0;808.0;808.0;796.0;1256.0 2 69.0694:[C]([C])[C][C][C];83.0862:[C]([C])[C][C][C][C];87.0439:[C]([C])C(=O)O[C];97.0643:[C]([C])[C][C][C][C]=O;97.103:[C]([C])[C][C][C][C][C];99.0077:[C]([C]OC([C])=O)[O];99.0817:[C]([C])[C][C][C][C]=O;101.0596:[C]([C])[C]C(=O)O[C];111.0811:[C]([C])[C][C][C][C][C]=O;111.1152:[C]([C])[C][C][C][C][C][C];139.1124:[C]([C])[C][C][C][C][C][C][C]=O;169.158:[C]([C])[C][C][C][C][C][C][C][C]O[C] 228.172544628 CNP0076683 C13H24O3 69.0694:[C5H10-H]+;83.0862:[C6H12-H]+;87.0439:[C4H6O2]+H+;97.0643:[C6H10O-H]+;97.103:[C7H14-H]+;99.0077:[C4H5O3-2H]+;99.0817:[C6H10O]+H+;101.0596:[C5H8O2]+H+;111.0811:[C7H12O-H]+;111.1152:[C8H16-H]+;139.1124:[C9H16O-H]+;169.158:[C11H21O]+ UHFFFAOYSA FZBIESPTFIVNEJ 229.63858300756183 69.0694_194.3;83.0862_266.4;87.0439_527.3;97.0643_147.1;97.103_147.1;99.0077_116.6;99.0817_136.0;101.0596_152.6;111.0811_272.0;111.1152_149.9;139.1124_777.0;169.158_177.6 12 48 856 856_CNP0076683 0.6862576033686434 0.4550554481809826 InChI=1S/C13H24O3/c1-9-5-6-13(16-9)11(2,3)7-10(14)8-12(13,4)15/h9-10,14-15H,5-8H2,1-4H3 796.0;796.0;1156.0;1256.0;1516.0;1156.0;1044.0;1056.0;1416.0;796.0;796.0;1504.0 2 69.0694:[C][C][C]([C])[C];81.07:[C]([C][C]([C])[C])[C];83.0862:[C]([C][C]([C])[C])[C];87.0439:[C]([C][C]([C])[O])[O];97.0643:[C]([C])([C])[C][C]([C])[O];99.0817:[C]([C][C]([C])[C])([C])[O];101.0596:[C]([C])([C][C]([C])[O])[O];109.1014:[C]([C][C][C])[C][C]([C])[C];111.0811:[C]1[C][C]O[C]1[C]([C])[C];111.1152:[C]([C][C][C])[C][C]([C])[C];139.1124:[C]1[C][C]([C])O[C]1C([C])([C])[C];169.158:[C]1[C][C]([C])OC1(C([C])([C])[C])[C][C] 228.172544628 CNP0333724 C13H24O3 69.0694:[C5H7+H]+H+;81.07:[C6H10-H]+;83.0862:[C6H10]+H+;87.0439:[C4H8O2-H]+;97.0643:[C6H10O-H]+;99.0817:[C6H12O-H]+;101.0596:[C5H10O2-H]+;109.1014:[C8H14-H]+;111.0811:[C7H11O]+;111.1152:[C8H14]+H+;139.1124:[C9H16O-H]+;169.158:[C11H18O+2H]+H+ UHFFFAOYSA FVXKPFUGZQUEDM 220.5277941205929 69.0694_194.3;81.07_305.3;83.0862_266.4;87.0439_527.3;97.0643_147.1;99.0817_136.0;101.0596_152.6;109.1014_305.3;111.0811_272.0;111.1152_149.9;139.1124_777.0;169.158_177.6 12 48 856 856_CNP0333724 0.6146929758556762 0.432313090119554 InChI=1S/C13H24O3/c1-11(2)10-5-7-12(3,16-11)9-13(10,15)6-4-8-14/h10,14-15H,4-9H2,1-3H3 1044.0;796.0;1056.0;1168.0;1516.0;1044.0;1056.0;1416.0;796.0;796.0;1492.0 2 69.0694:[C]([C])[C]([C])[C];83.0862:[C][C][C][C]([C])[C];87.0439:[C]([C][C][O])[C][O];97.0643:C([C])([C])([C])O[C][C];99.0817:[C]([C])([C])O[C]([C])[C];101.0596:[C]([C][C][O])[C]([C])[O];109.1014:[C]([C][C][C]([C])[C])[C][C];111.0811:[C]1[C][C][C]([C])O[C]1[C];111.1152:[C]([C][C][C]([C])[C])[C][C];139.1124:[C]1[C][C]C([C])([C])OC1([C])[C];169.158:[C]1[C][C]([C]([C])[C])C([C])([C][C]1[C])[O] 228.172544628 CNP0099790 C13H24O3 69.0694:[C5H9]+;83.0862:[C6H11]+;87.0439:[C4H8O2-H]+;97.0643:[C6H10O-H]+;99.0817:[C6H11O]+;101.0596:[C5H10O2-H]+;109.1014:[C8H14-H]+;111.0811:[C7H11O]+;111.1152:[C8H14]+H+;139.1124:[C9H16O-H]+;169.158:[C11H19O+H]+H+ UHFFFAOYSA PKSLOXTVYYJVNK 209.50645138876635 69.0694_194.3;83.0862_266.4;87.0439_527.3;97.0643_147.1;99.0817_136.0;101.0596_152.6;109.1014_305.3;111.0811_272.0;111.1152_149.9;139.1124_777.0;169.158_177.6 11 48 856 856_CNP0099790 0.605353698975957 0.4178879220869386 InChI=1S/C13H24O3/c1-8(2)9-6-7-13(5)15-10(9)11(16-13)12(3,4)14/h8-11,14H,6-7H2,1-5H3 1056.0;1144.0;796.0;1068.0;796.0;1068.0;808.0;1256.0;808.0;1056.0;1056.0 2 69.0694:[C]([C])([C])[C][C];83.0862:[C][C][C][C]([C])[C];87.0439:C([C])([C])([C][O])[O];95.0496:[C]1[C][C][C]O[C]1[C];97.0643:[C]1[C][C][C]O[C]1[C];97.103:[C][C][C]([C]([C])[C])[C];99.0817:[C]([C])([C])[C]([C])[C][O];101.0596:[C]1[C]OC([C])([C])O1;111.1152:[C]([C][C][C]([C])[C])[C][C];139.1124:[C]1[C][C]([C]([C])[C])[C]O[C]1[C];169.158:[C][C][C]([C]([C])[C])[C][C]C([C])([C])[O] 228.172544628 CNP0200000 C13H24O3 69.0694:[C5H10-H]+;83.0862:[C6H12-H]+;87.0439:[C4H8O2-H]+;95.0496:[C6H9O-2H]+;97.0643:[C6H9O]+;97.103:[C7H13]+;99.0817:[C6H11O]+;101.0596:[C5H7O2+H]+H+;111.1152:[C8H15]+;139.1124:[C9H16O-H]+;169.158:[C11H21O]+ UHFFFAOYSA BBNPKLPFKBZHKS 202.51576377307524 69.0694_194.3;83.0862_266.4;87.0439_527.3;95.0496_305.3;97.0643_147.1;97.103_147.1;99.0817_136.0;101.0596_152.6;111.1152_149.9;139.1124_777.0;169.158_177.6 11 48 856 856_CNP0200000 0.5693195238506034 0.4168907839828899 InChI=1S/C13H24O3/c1-9(14)5-6-13-11(2,3)7-10(15)8-12(13,4)16-13/h9-10,14-15H,5-8H2,1-4H3 796.0;1144.0;1056.0;1168.0;1156.0;1044.0;1056.0;1404.0;1244.0;808.0;1044.0 2 69.0694:[C][C][C]([C])[C];81.07:[C]([C][C]([C])[C])[C];83.0862:[C]([C][C]([C])[C])[C];87.0439:[C]([C][C]([C])[O])[O];95.0496:[C]([C])[C]1C([C])([C])O1;97.0643:[C]([C])[C]1C([C])([C])O1;99.0817:[C]([C][C]([C])[C])([C])[O];101.0596:[C]([C]C1([C])[C]O1)[O];111.0811:[C]([C])([C])C1([C])[C]([C])O1;139.1124:[C]1[C]C([C])([C])[C]2C([C])([C]1)O2;169.158:[C]([C])[C]1C([C])([C])[C][C]([C][C]1[C])[O] 228.172544628 CNP0338192 C13H24O3 69.0694:[C5H8]+H+;81.07:[C6H10-H]+;83.0862:[C6H10]+H+;87.0439:[C4H7O2]+;95.0496:[C6H9O-2H]+;97.0643:[C6H9O]+;99.0817:[C6H12O-H]+;101.0596:[C5H7O2+H]+H+;111.0811:[C7H11O]+;139.1124:[C9H13O+H]+H+;169.158:[C11H19O+H]+H+ UHFFFAOYSA WKUWYEDRZUFTNQ 202.03253328457444 69.0694_194.3;81.07_305.3;83.0862_266.4;87.0439_527.3;95.0496_305.3;97.0643_147.1;99.0817_136.0;101.0596_152.6;111.0811_272.0;139.1124_777.0;169.158_177.6 11 48 856 856_CNP0338192 0.5996258368224682 1.0 InChI=1S/C13H18O2/c1-10(2)8-12(14)13(15)9-11-6-4-3-5-7-11/h3-7,10,13,15H,8-9H2,1-2H3 348.0;908.0;708.0;708.0;708.0 2 91.0542:[c]1[c][c][c]c([c]1)[C];95.0487:[C]([C])([C])[C]C([C])=O;103.0543:[c]1[c][c][c]c([c]1)[C][C];111.0797:[C]([C])([C])[C]C([C][C])=O;131.0496:[c]1[c][c][c]c([c]1)[C][C][C]=O 206.130679816 CNP0324298 C13H18O2 91.0542:[C7H7]+;95.0487:[C6H9O-2H]+;103.0543:[C8H6]+H+;111.0797:[C7H11O]+;131.0496:[C9H7O]+ UHFFFAOYSA XPMYTBIJWHMOIJ 117.87846849038507 91.0542_163.9;95.0487_133.2;103.0543_333.0;111.0797_110.1;131.0496_333.0 5 44 858 858_CNP0324298 1.0 0.9560405967254576 InChI=1S/C13H18O2/c1-3-14-13(15-4-2)11-10-12-8-6-5-7-9-12/h5-11,13H,3-4H2,1-2H3 612.0;1684.0;820.0;348.0;1684.0 2 91.0542:[c]1[c][c][c]c([c]1)[C];95.0487:[C]([C])O[C][C]=[C][c];103.0543:[c]1[c][c][c]c([c]1)[C]=[C];111.0797:[C]([C])O[C][C]=[C][c][c];131.0496:[c]1[c][c][c]c([c]1)[C]=[C][C][O] 206.130679816 CNP0162009 C13H18O2 91.0542:[C7H6]+H+;95.0487:[C6H8O-H]+;103.0543:[C8H7]+;111.0797:[C7H9O+H]+H+;131.0496:[C9H8O-H]+ UHFFFAOYSA VYKDEWVAUWARRX 112.69660135663078 91.0542_163.9;95.0487_133.2;103.0543_333.0;111.0797_110.1;131.0496_333.0 5 44 858 858_CNP0162009 0.9689838048444954 0.9061062424190236 InChI=1S/C13H18O2/c1-3-12(13(14)15-4-2)10-11-8-6-5-7-9-11/h5-9,12H,3-4,10H2,1-2H3 348.0;1684.0;808.0;796.0;1291.0 2 91.0542:[c]1[c][c][c]c([c]1)[C];95.0487:[C]([C])[C]([C][c])[C]=O;103.0543:[c]1[c][c][c]c([c]1)[C][C];111.0797:[C]([C])[C]([C])[C]O[C][C];131.0496:[c]1[c][c][c]c([c]1)[C][C][C]=O 206.130679816 CNP0148060 C13H18O2 91.0542:[C7H7]+;95.0487:[C6H8O-H]+;103.0543:[C8H8-H]+;111.0797:[C7H13O-2H]+;131.0496:[C9H8O-H]+ UHFFFAOYSA QDCUBAFTOOPBFR 106.81041614593208 91.0542_163.9;95.0487_133.2;103.0543_333.0;111.0797_110.1;131.0496_333.0 5 44 858 858_CNP0148060 0.9479843193920338 0.8936898749806913 InChI=1S/C13H18O2/c1-4-12(13(14)15-5-2)11-8-6-10(3)7-9-11/h6-9,12H,4-5H2,1-3H3 348.0;1584.0;808.0;796.0;1784.0 2 91.0542:[c]1[c]c([C])[c][c][c]1;95.0487:[C]([C])[C]([c][c])[C]=O;103.0543:[c]1[c]c([C])[c][c]c1[C];111.0797:[C]([C])[C](c([c])[c])[C]=O;131.0496:[c]1[c]c([C])[c][c]c1[C][C]=O 206.130679816 CNP0030686 C13H18O2 91.0542:[C7H7]+;95.0487:[C6H7O]+;103.0543:[C8H8-H]+;111.0797:[C7H8O+2H]+H+;131.0496:[C9H8O-H]+ UHFFFAOYSA OGXVABJPQYODNJ 105.3467937680876 91.0542_163.9;95.0487_133.2;103.0543_333.0;111.0797_110.1;131.0496_333.0 5 44 858 858_CNP0030686 0.9418931866232366 0.8720237954752702 InChI=1S/C13H18O2/c1-10(2)8-13(15)7-6-11-4-3-5-12(14)9-11/h3,5-6,8,13,15H,4,7,9H2,1-2H3 1091.0;612.0;808.0;1291.0;712.0 2 91.0542:[C]1[C]=[C][C][C]C1=[C];95.0487:[C]1[C]=[C]C([C][C]1)=O;103.0543:[C]1[C]=[C][C][C]C1=[C][C];111.0797:[C]([C])[C]([C]=C([C])[C])[O];131.0496:[C]1[C]=[C]C([C]C1=[C][C][C])=O 206.130679816 CNP0164013 C13H18O2 91.0542:[C7H7]+;95.0487:[C6H6O]+H+;103.0543:[C8H9-2H]+;111.0797:[C7H12O-H]+;131.0496:[C9H8O-H]+ UHFFFAOYSA VBDLCTKLBRREAO 102.79282949779764 91.0542_163.9;95.0487_133.2;103.0543_333.0;111.0797_110.1;131.0496_333.0 5 44 858 858_CNP0164013 0.909954651136078 0.8657238150765333 InChI=1S/C13H18O2/c1-3-11(2)10-15-13-6-4-12(5-7-13)8-9-14/h3-7,14H,8-10H2,1-2H3 708.0;908.0;908.0;820.0;1224.0 2 91.0542:[c]1[c]c([c][c][c]1)[C];95.0487:[c]1[c][c][c][c]c1[O];103.0543:[c]1[c]c([c][c][c]1)[C][C];111.0797:[C]([C])=C([C])[C]O[c][c];131.0496:[c]1[c]c([c][c]c1O[C])[C][C] 206.130679816 CNP0290286 C13H18O2 91.0542:[C7H6]+H+;95.0487:[C6H4O+2H]+H+;103.0543:[C8H8-H]+;111.0797:[C7H10O]+H+;131.0496:[C9H9O-2H]+ UHFFFAOYSA HOGUCXKKVUVUQS 102.05019745687508 91.0542_163.9;95.0487_133.2;103.0543_333.0;111.0797_110.1;131.0496_333.0 5 44 858 858_CNP0290286 0.9326487179620796 0.8657238150765333 InChI=1S/C13H18O2/c1-11(2)8-10-15-13-5-3-12(4-6-13)7-9-14/h3-6,8,14H,7,9-10H2,1-2H3 708.0;908.0;908.0;820.0;1224.0 2 91.0542:[c]1[c]c([c][c][c]1)[C];95.0487:[c]1[c][c][c][c]c1[O];103.0543:[c]1[c]c([c][c][c]1)[C][C];111.0797:[C]([C]=C([C])[C])O[c][c];131.0496:[c]1[c]c([c][c]c1O[C])[C][C] 206.130679816 CNP0297892 C13H18O2 91.0542:[C7H6]+H+;95.0487:[C6H4O+2H]+H+;103.0543:[C8H8-H]+;111.0797:[C7H10O]+H+;131.0496:[C9H9O-2H]+ UHFFFAOYSA IBVFUNAQXWFZQB 102.05019745687508 91.0542_163.9;95.0487_133.2;103.0543_333.0;111.0797_110.1;131.0496_333.0 5 44 858 858_CNP0297892 0.9332798618039752 0.8083178733288799 InChI=1S/C13H18O2/c1-2-3-7-10-15-13(14)11-12-8-5-4-6-9-12/h4-6,8-9H,2-3,7,10-11H2,1H3 348.0;1684.0;1291.0;1103.0;1291.0 2 91.0542:[c]1[c][c][c]c([c]1)[C];95.0487:[c]([c])c([c])[C][C]=O;103.0543:[c]1[c][c][c]c([c]1)[C][C];111.0797:[C]([C])[C][C][C]O[C][C];131.0496:[c]1[c][c][c]c([c]1)[C][C]O[C] 206.130679816 CNP0179724 C13H18O2 91.0542:[C7H7]+;95.0487:[C6H5O+H]+H+;103.0543:[C8H7]+;111.0797:[C7H13O-2H]+;131.0496:[C9H9O-2H]+ UHFFFAOYSA LRVLBFSVAFUOGO 95.28327296141345 91.0542_163.9;95.0487_133.2;103.0543_333.0;111.0797_110.1;131.0496_333.0 5 44 858 858_CNP0179724 0.8875732883945264 0.8083178733288799 InChI=1S/C13H18O2/c1-11(2)8-9-15-13(14)10-12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3 348.0;1684.0;1291.0;1103.0;1291.0 2 91.0542:[c]1[c][c][c]c([c]1)[C];95.0487:[c]([c])c([c])[C][C]=O;103.0543:[c]1[c][c][c]c([c]1)[C][C];111.0797:[C]([C][C]([C])[C])O[C][C];131.0496:[c]1[c][c][c]c([c]1)[C][C]O[C] 206.130679816 CNP0279445 C13H18O2 91.0542:[C7H7]+;95.0487:[C6H5O+H]+H+;103.0543:[C8H7]+;111.0797:[C7H13O-2H]+;131.0496:[C9H9O-2H]+ UHFFFAOYSA QWBQBUWZZBUFHN 95.28327296141345 91.0542_163.9;95.0487_133.2;103.0543_333.0;111.0797_110.1;131.0496_333.0 5 44 858 858_CNP0279445 0.8879512361150205 0.8036624050143677 InChI=1S/C13H18O2/c1-2-3-4-5-13(15)12-8-6-11(10-14)7-9-12/h6-9,14H,2-5,10H2,1H3 896.0;808.0;1224.0;696.0;1224.0 2 91.0542:[c]1[c]c([c][c][c]1)[C];95.0487:[c][c]c([c][c])[C][O];111.0797:[C]([C])[C][C][C]C([c])=O;115.0062:[c]1[c][c][c][c]c1C([C])=O;131.0496:[C]([C])C(c1[c][c][c][c][c]1)=O 206.130679816 CNP0140358 C13H18O2 91.0542:[C7H5+H]+H+;95.0487:[C6H7O]+;111.0797:[C7H11O]+;115.0062:[C8H5O-2H]+;131.0496:[C9H7O]+ UHFFFAOYSA GGGCQMJCBODCQF 94.73449348639323 91.0542_163.9;95.0487_133.2;111.0797_110.1;115.0062_110.1;131.0496_333.0 5 44 858 858_CNP0140358 0.8973414444676956 0.7977986026040276 InChI=1S/C13H18O2/c1-13(2)11(7-8-12(13)15)9-3-5-10(14)6-4-9/h3-6,11-12,14-15H,7-8H2,1-2H3 1256.0;448.0;1244.0;1056.0;1572.0 2 91.0542:[c]1[c]c([c][c][c]1)[C];95.0487:[c]1[c][c][c][c]c1[O];103.0543:[c]1[c]c([c][c][c]1)[C][C];111.0797:[C]1[C][C]([c])[C]([C])[C]1[O];131.0496:[c]1[c]c([c][c]c1[O])[C][C][C] 206.130679816 CNP0069139 C13H18O2 91.0542:[C7H4+2H]+H+;95.0487:[C6H5O+H]+H+;103.0543:[C8H6]+H+;111.0797:[C7H10O]+H+;131.0496:[C9H9O-2H]+ UHFFFAOYSA POHOJJVYKRHKRZ 94.0432774387321 91.0542_163.9;95.0487_133.2;103.0543_333.0;111.0797_110.1;131.0496_333.0 5 44 858 858_CNP0069139 0.8881883596644409 0.7904852636372672 InChI=1S/C13H18O2/c1-3-4-5-6-7-8-9-10-11-13(15)12(2)14/h4-7,10-15H,3H2,1-2H3 696.0;1060.0;796.0;696.0 2 91.0542:[C]([C])=[C][C]=[C]C#[C];95.0487:C([C])#C[C]=[C][C][O];103.0543:[C](=[C])[C]=[C]C#C[C]=[C];131.0496:[C](=[C])[C]=[C]C#C[C]=[C][C][O] 206.130679816 CNP0164853 C13H18O2 91.0542:[C7H6]+H+;95.0487:[C6H5O+H]+H+;103.0543:[C8H6]+H+;131.0496:[C9H8O-H]+ UHFFFAOYSA JZYJTOCTGFUIHS 93.18119224177934 91.0542_163.9;95.0487_133.2;103.0543_333.0;131.0496_333.0 4 44 858 858_CNP0164853 0.8552206229308635 0.7645762313863489 InChI=1S/C13H18O2/c1-10-9-13(3,15-11(2)14-10)12-7-5-4-6-8-12/h4-8,10-11H,9H2,1-3H3 1156.0;1932.0;1256.0;808.0;1268.0 2 91.0542:[c]1[c][c][c]c([c]1)[C];95.0487:[c]([c])c([c])[C]([C])[O];103.0543:[c]1[c][c][c]c([c]1)[C][C];111.0797:[C]([C])[C][C]([C])O[C][C];131.0496:[c]1[c][c][c]c([c]1)[C]([C])O[C] 206.130679816 CNP0175096 C13H18O2 91.0542:[C7H5+H]+H+;95.0487:[C6H6O]+H+;103.0543:[C8H8-H]+;111.0797:[C7H13O-2H]+;131.0496:[C9H9O-2H]+ UHFFFAOYSA IEZPIUQRQRWIFE 90.12707519997308 91.0542_163.9;95.0487_133.2;103.0543_333.0;111.0797_110.1;131.0496_333.0 5 44 858 858_CNP0175096 0.8624787153759746 0.7642620517265711 InChI=1S/C13H18O2/c1-9(14)10-4-5-12-11(8-10)6-7-13(2,3)15-12/h4-5,8-9,14H,6-7H2,1-3H3 1156.0;1324.0;1168.0;1056.0;1224.0 2 91.0542:[c]1[c][c][c]c([C])[c]1;95.0487:[c][c]c([c])[C]([C])[O];103.0543:[c]1[c][c][c]c([C][C])[c]1;111.0797:[C]1[C][c][c]OC1([C])[C];131.0496:[c]1[c]c([c]c([C])c1[O])[C][C] 206.130679816 CNP0321877 C13H18O2 91.0542:[C7H5+H]+H+;95.0487:[C6H8O-H]+;103.0543:[C8H7]+;111.0797:[C7H10O]+H+;131.0496:[C9H8O-H]+ UHFFFAOYSA RUTIRHGKMLWGQH 90.09004018284766 91.0542_163.9;95.0487_133.2;103.0543_333.0;111.0797_110.1;131.0496_333.0 5 44 858 858_CNP0321877 0.8814619323084707 0.7623762959111091 InChI=1S/C13H18O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h5,7,10,14H,8H2,1-4H3 1244.0;1308.0;1156.0;1156.0;1060.0 2 91.0542:C(=[C])=[C]C([C])([C])[C];95.0487:C(=[C][C]([C])[O])=[C][C];103.0543:C(=[C][C][C])=[C]C([C])=[C];111.0797:C(=[C][C]([C])[O])=[C][C][C];131.0496:C(=[C][C][C])=[C]C([C])=[C][C]=O 206.130679816 CNP0158779 C13H18O2 91.0542:[C7H9-2H]+;95.0487:[C6H6O]+H+;103.0543:[C8H8-H]+;111.0797:[C7H9O+H]+H+;131.0496:[C9H8O-H]+ UHFFFAOYSA ZYHHDRRWYJNBAN 89.86775017537417 91.0542_163.9;95.0487_133.2;103.0543_333.0;111.0797_110.1;131.0496_333.0 5 44 858 858_CNP0158779 0.8427108134226762 0.7511255789770169 InChI=1S/C13H18O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h11,15H,7-8H2,1-4H3 1408.0;1244.0;1056.0;1244.0;1408.0 2 91.0542:C(#[C])[C]C([C])([C])[C];95.0487:C([C])([C][C]([C])[O])=[C];103.0543:C(#[C])C(=[C][C])[C]([C])[C];111.0797:[C][C][C]([C][C]([C])[C])[O];131.0496:C(#CC([C])=O)[C]=C([C])[C][C] 206.130679816 CNP0301898 C13H18O2 91.0542:[C7H8-H]+;95.0487:[C6H9O-2H]+;103.0543:[C8H9-2H]+;111.0797:[C7H12O-H]+;131.0496:[C9H7O]+ UHFFFAOYSA SZKRSYBOEULCED 88.54153289376454 91.0542_163.9;95.0487_133.2;103.0543_333.0;111.0797_110.1;131.0496_333.0 5 44 858 858_CNP0301898 0.8334296310430414 0.7507685179940845 InChI=1S/C13H18O2/c1-4-7-11-8-9-12(14-5-2)13(10-11)15-6-3/h4,8-10H,1,5-7H2,2-3H3 1324.0;1572.0;820.0;1684.0;1672.0 2 91.0542:[C](=[C])[C]c([c][c])[c];95.0487:[C]([C])O[c][c][c][c];103.0543:[C](=[C])[C]c([c][c])[c][c];111.0797:[C]([C])O[c][c]c([C])[c];131.0496:[C](=[C])[C]c1[c][c]c([c][c]1)[O] 206.130679816 CNP0081615 C13H18O2 91.0542:[C7H8-H]+;95.0487:[C6H7O]+;103.0543:[C8H8-H]+;111.0797:[C7H9O+H]+H+;131.0496:[C9H8O-H]+ UHFFFAOYSA ILODOROHIWUECT 88.49944309193879 91.0542_163.9;95.0487_133.2;103.0543_333.0;111.0797_110.1;131.0496_333.0 5 44 858 858_CNP0081615 0.8628623469203943 0.7425720671411056 InChI=1S/C13H18O2/c1-8(2)5-6-11-7-12(14)9(3)10(4)13(11)15/h5,7,14-15H,6H2,1-4H3 1684.0;1324.0;908.0;1784.0;1224.0 2 91.0542:[C]([C]=C([C])[C])[c][c];95.0487:c([C])([c][C])c([c])[O];103.0543:[C]([C]=C([C])[C])c([c])[c];111.0797:[C]([C]=C([C])[C])[c][c][O];131.0496:c1([C])c([C])c(c([C])[c][c]1)[O] 206.130679816 CNP0353646 C13H18O2 91.0542:[C7H8-H]+;95.0487:[C6H8O-H]+;103.0543:[C8H9-2H]+;111.0797:[C7H10O]+H+;131.0496:[C9H9O-2H]+ UHFFFAOYSA WKFUDLTXRQQGHB 87.53325801833293 91.0542_163.9;95.0487_133.2;103.0543_333.0;111.0797_110.1;131.0496_333.0 5 44 858 858_CNP0353646 0.8614146451662071 0.7057164042830206 InChI=1S/C8H18N2O4/c1-9-3-5(11)4(10-2)7(13)8(14)6(3)12/h3-14H,1-2H3 1201.0;696.0;1201.0;665.0 2 91.0542:[C]([C][N])([C][O])[O];103.0543:[C]([C][N][C])([C][O])[O];105.0455:[C]([C])([C]([C][O])[O])[O];157.0794:[C]1[C][C]([C]([C]([C]1[N][C])[O])[O])[O] 206.126657056 CNP0343680 C8H18N2O4 91.0542:[C3H6NO2+2H]+H+;103.0543:[C4H9NO2]+;105.0455:[C4H6O3+2H]+H+;157.0794:[C7H11NO3]+ UHFFFAOYSA QRJMLIPXTTYRMQ 83.1887689254239 91.0542_163.9;103.0543_333.0;105.0455_128.1;157.0794_112.7 4 44 858 858_CNP0343680 0.8030684837960208 0.6962884870316834 InChI=1S/C13H18O2/c1-5-10(4)12-7-6-11(8-9(2)3)13(14)15-12/h5-7,9H,8H2,1-4H3 808.0;1268.0;1256.0;708.0 2 95.0487:[C]([C])=C([C])c([c])o;103.0543:[C]([C])=C([C])[c][c][c][c];111.0797:[C]([C])([C])[C]c([c])c=O;131.0496:[C]([C])=C([C])[c][c][c][c]c=O 206.130679816 CNP0128479 C13H18O2 95.0487:[C6H8O-H]+;103.0543:[C8H9-2H]+;111.0797:[C7H10O]+H+;131.0496:[C9H9O-2H]+ UHFFFAOYSA NRPDUWHDIVSXDI 82.07742047878219 95.0487_133.2;103.0543_333.0;111.0797_110.1;131.0496_333.0 4 44 858 858_CNP0128479 0.8180257434956636 0.6962884870316834 InChI=1S/C13H18O2/c1-4-6-7-11-8-9-12(10(3)5-2)15-13(11)14/h5,8-9H,4,6-7H2,1-3H3 808.0;1268.0;1256.0;708.0 2 95.0487:[C]([C])=C([C])c([c])o;103.0543:[C]([C])=C([C])[c][c][c][c];111.0797:[C]([C])[C][C]c([c])c=O;131.0496:[C]([C])=C([C])[c][c][c][c]c=O 206.130679816 CNP0159130 C13H18O2 95.0487:[C6H8O-H]+;103.0543:[C8H9-2H]+;111.0797:[C7H10O]+H+;131.0496:[C9H9O-2H]+ UHFFFAOYSA HPIMXIONNKAVCT 82.07742047878219 95.0487_133.2;103.0543_333.0;111.0797_110.1;131.0496_333.0 4 44 858 858_CNP0159130 0.8173806030480868 0.6906697875427422 InChI=1S/C13H18O2/c1-9-3-2-4-11(13(14)15)8-12-7-10(12)6-5-9/h3,8,10,12H,2,4-7H2,1H3,(H,14,15) 1144.0;1256.0;1520.0;1508.0;1639.0 2 91.0542:[C]([C])[C]=[C][C]1[C][C]1;95.0487:[C]1[C][C]1[C]=[C][C]=O;103.0543:[C][C][C][C]=[C][C]1[C][C]1;111.0797:[C]1[C][C]1[C]=C([C])[C][O];131.0496:[C][C][C]C(=[C][C]1[C][C]1)[C]=O 206.130679816 CNP0187763 C13H18O2 91.0542:[C7H8-H]+;95.0487:[C6H4O+2H]+H+;103.0543:[C8H9-2H]+;111.0797:[C7H8O+2H]+H+;131.0496:[C9H9O-2H]+ UHFFFAOYSA UASMTJSLCCDICT 81.41509678811809 91.0542_163.9;95.0487_133.2;103.0543_333.0;111.0797_110.1;131.0496_333.0 5 44 858 858_CNP0187763 0.8039261694046236 0.6801982630212218 InChI=1S/C13H18O2/c1-13(2,3)11-7-5-10(6-8-11)9-12(14)15-4/h5-8H,9H2,1-4H3 908.0;696.0;1784.0;1291.0;2167.0 2 91.0542:[c]1[c]c([c][c][c]1)[C];95.0487:[c][c]c([c])[C][C]=O;111.0797:[c][c]c([c])[C][C]O[C];115.0062:[c]1[c]c([c][c][c]1)[C][C]=O;131.0496:[c]1[c]c([c][c][c]1)[C][C]O[C] 206.130679816 CNP0002913 C13H18O2 91.0542:[C7H6]+H+;95.0487:[C6H4O+2H]+H+;111.0797:[C7H8O+2H]+H+;115.0062:[C8H5O-2H]+;131.0496:[C9H9O-2H]+ UHFFFAOYSA HXVTYMWVMVKVTF 80.18072951476175 91.0542_163.9;95.0487_133.2;111.0797_110.1;115.0062_110.1;131.0496_333.0 5 44 858 858_CNP0002913 0.8138160329684032 0.6231445052104868 InChI=1S/C13H18O2/c1-2-3-9-13(14)15-11-10-12-7-5-4-6-8-12/h4-8H,2-3,9-11H2,1H3 348.0;1584.0;1291.0;1291.0 2 91.0542:[c]1[c][c][c]c([c]1)[C];95.0487:[c]([c])c([c])[C][C][O];111.0797:[C]([C])[C][C][C]O[C][C];131.0496:[c]1[c][c][c]c([c]1)[C][C]O[C] 206.130679816 CNP0003032 C13H18O2 91.0542:[C7H7]+;95.0487:[C6H7O]+;111.0797:[C7H13O-2H]+;131.0496:[C9H9O-2H]+ UHFFFAOYSA PDGPIBIURNPBSE 73.45531992241096 91.0542_163.9;95.0487_133.2;111.0797_110.1;131.0496_333.0 4 44 858 858_CNP0003032 0.7843114000748235 0.6231445052104868 InChI=1S/C13H18O2/c1-3-11(2)13(14)15-10-9-12-7-5-4-6-8-12/h4-8,11H,3,9-10H2,1-2H3 348.0;1584.0;1291.0;1291.0 2 91.0542:[c]1[c][c][c]c([c]1)[C];95.0487:[c]([c])c([c])[C][C][O];111.0797:[C]([C])[C]([C])[C]O[C][C];131.0496:[c]1[c][c][c]c([c]1)[C][C]O[C] 206.130679816 CNP0079910 C13H18O2 91.0542:[C7H7]+;95.0487:[C6H7O]+;111.0797:[C7H13O-2H]+;131.0496:[C9H9O-2H]+ UHFFFAOYSA KVKKTLBBYFABAZ 73.45531992241096 91.0542_163.9;95.0487_133.2;111.0797_110.1;131.0496_333.0 4 44 858 858_CNP0079910 0.7844669811619641 0.6231445052104868 InChI=1S/C13H18O2/c1-11(2)10-13(14)15-9-8-12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3 348.0;1584.0;1291.0;1291.0 2 91.0542:[c]1[c][c][c]c([c]1)[C];95.0487:[c]([c])c([c])[C][C][O];111.0797:[C]([C])O[C][C][C]([C])[C];131.0496:[c]1[c][c][c]c([c]1)[C][C]O[C] 206.130679816 CNP0350208 C13H18O2 91.0542:[C7H7]+;95.0487:[C6H7O]+;111.0797:[C7H13O-2H]+;131.0496:[C9H9O-2H]+ UHFFFAOYSA JIMGVOCOYZFDKB 73.45531992241096 91.0542_163.9;95.0487_133.2;111.0797_110.1;131.0496_333.0 4 44 858 858_CNP0350208 0.7844669811619641 0.6205380167722415 InChI=1S/C13H18O2/c1-8-3-5-10-9(2)4-6-11(13(14)15)12(10)7-8/h7,10-12H,2-6H2,1H3,(H,14,15) 1144.0;1056.0;1520.0;1244.0 2 91.0542:[C]1[C]C(=[C])[C][C][C]1;95.0487:[C]([C][C]=[C])[C][C]=O;103.0543:[C]1[C][C]=[C][C][C]1[C]=[C];131.0496:[C]1[C]C(=[C])[C][C]([C])[C]1[C]=O 206.130679816 CNP0157425 C13H18O2 91.0542:[C7H8-H]+;95.0487:[C6H6O]+H+;103.0543:[C8H9-2H]+;131.0496:[C9H9O-2H]+ UHFFFAOYSA PFNVYYPGRXRVNO 73.14807105717271 91.0542_163.9;95.0487_133.2;103.0543_333.0;131.0496_333.0 4 44 858 858_CNP0157425 0.7628015669430829 0.6204740507226734 InChI=1S/C13H18O2/c1-2-3-5-10-13(14)15-11-12-8-6-4-7-9-12/h4,6-9H,2-3,5,10-11H2,1H3 360.0;1584.0;1291.0;1291.0 2 91.0542:[c]1[c][c][c]c([c]1)[C];95.0487:[c]([c])c([c][c])[C][O];111.0797:[C]([C])[C][C][C][C]O[C];131.0496:[c]1[c][c][c]c([c]1)[C]O[C][C] 206.130679816 CNP0185938 C13H18O2 91.0542:[C7H7]+;95.0487:[C6H6O]+H+;111.0797:[C7H13O-2H]+;131.0496:[C9H9O-2H]+ UHFFFAOYSA HRSXWUSONDBHSP 73.14053083721424 91.0542_163.9;95.0487_133.2;111.0797_110.1;131.0496_333.0 4 44 858 858_CNP0185938 0.7805823604522112 0.6036020989005622 InChI=1S/C13H18O2/c1-11(2)8-6-4-5-7-9-13(15)10-12(3)14/h4-11,15H,1-3H3 1160.0;696.0;1072.0;1555.0 2 91.0542:[C](=[C][C]=[C][C][C])[C];95.0487:[C](=[C])[C]=[C]C(=[C])[O];111.0797:[C]([C])=[C]C(=[C][C][C])[O];131.0496:[C](=[C][C])[C]=[C][C]=[C]C([C])=O 206.130679816 CNP0277896 C13H18O2 91.0542:[C7H9-2H]+;95.0487:[C6H6O]+H+;111.0797:[C7H8O+2H]+H+;131.0496:[C9H8O-H]+ UHFFFAOYSA IRCXTHZTJSCJGT 71.15169099598022 91.0542_163.9;95.0487_133.2;111.0797_110.1;131.0496_333.0 4 44 858 858_CNP0277896 0.750712525996355 0.5758928187983168 InChI=1S/C13H18O2/c1-5-6-11(15)12-9(2)10(14)7-8-13(12,3)4/h5-7,14H,8H2,1-4H3 1539.0;1044.0;1156.0;1144.0 2 91.0542:[C]([C])=[C][C][C]=[C][C];95.0487:[C][C]=C(C([C])=[C])[O];111.0797:[C]([C])=C([C]=O)[C]([C])[C];131.0496:[C]([C])=[C]C([C]=C([C])[C]=[C])=O 206.130679816 CNP0367959 C13H18O2 91.0542:[C7H8-H]+;95.0487:[C6H7O]+;111.0797:[C7H9O+H]+H+;131.0496:[C9H8O-H]+ UHFFFAOYSA LXJIURZYUSYVNB 67.88536349455643 91.0542_163.9;95.0487_133.2;111.0797_110.1;131.0496_333.0 4 44 858 858_CNP0367959 0.7433656174294861 0.5669830938487137 InChI=1S/C13H18O2/c1-3-7-13(14)15-11(2)10-12-8-5-4-6-9-12/h4-6,8-9,11H,3,7,10H2,1-2H3 348.0;1684.0;808.0;1291.0 2 91.0542:[c]1[c][c][c]c([c]1)[C];95.0487:[c]([c])[c][C][C]([C])[O];103.0543:[c]1[c][c][c]c([c]1)[C][C];111.0797:[C]([C])[C][C]O[C]([C])[C] 206.130679816 CNP0002894 C13H18O2 91.0542:[C7H7]+;95.0487:[C6H8O-H]+;103.0543:[C8H8-H]+;111.0797:[C7H13O-2H]+ UHFFFAOYSA ANJRGSHRMWLHFZ 66.83509876282665 91.0542_163.9;95.0487_133.2;103.0543_333.0;111.0797_110.1 4 44 858 858_CNP0002894 0.7585044854019436 0.5476450098685157 InChI=1S/C13H18O2/c1-2-15-13-9-7-12(8-10-13)6-4-3-5-11-14/h7-11H,2-6H2,1H3 708.0;908.0;808.0;1224.0 2 91.0542:[c]1[c]c([C])[c][c][c]1;95.0487:[c]1[c][c][c][c]c1[O];103.0543:[C]([C])c1[c][c][c][c][c]1;111.0797:[C]([C][C][C]=O)[C][c][c] 206.130679816 CNP0182478 C13H18O2 91.0542:[C7H6]+H+;95.0487:[C6H4O+2H]+H+;103.0543:[C8H8-H]+;111.0797:[C7H10O]+H+ UHFFFAOYSA NKKSMYWBEGMFKS 64.55555503970245 91.0542_163.9;95.0487_133.2;103.0543_333.0;111.0797_110.1 4 44 858 858_CNP0182478 0.7581130163992181 0.5442015678214488 InChI=1S/C13H18O2/c1-2-3-4-8-11-15-13(14)12-9-6-5-7-10-12/h5-7,9-10H,2-4,8,11H2,1H3 1203.0;1784.0;1291.0;1291.0 2 91.0542:[c]1[c][c][c]c([c]1)[C];95.0487:[c]([c])c([c][c])[C]=O;111.0797:[C]([C])[C][C][C][C]O[C];131.0496:[c]1[c][c][c]c([c]1)[C]O[C][C] 206.130679816 CNP0217855 C13H18O2 91.0542:[C7H5+H]+H+;95.0487:[C6H4O+2H]+H+;111.0797:[C7H13O-2H]+;131.0496:[C9H9O-2H]+ UHFFFAOYSA UUGLJVMIFJNVFH 64.14964736485881 91.0542_163.9;95.0487_133.2;111.0797_110.1;131.0496_333.0 4 44 858 858_CNP0217855 0.744592219841574 0.5244916379670375 InChI=1S/C13H18O2/c1-3-5-7-8-11-10-15-12(13(11)14)9-6-4-2/h3-9,11-14H,2,10H2,1H3 1056.0;796.0;1268.0;696.0 2 91.0542:[C]([C])=[C][C]=[C][C][C];95.0487:[C](=[C])[C]=[C][C]O[C];103.0543:[C]([C])=[C][C]=[C][C]([C])[C];111.0797:[C]([C])=[C][C]=[C][C][C][O] 206.130679816 CNP0262986 C13H18O2 91.0542:[C7H7]+;95.0487:[C6H8O-H]+;103.0543:[C8H9-2H]+;111.0797:[C7H10O]+H+ UHFFFAOYSA DTLKTHCXEMHTIQ 61.82627101956788 91.0542_163.9;95.0487_133.2;103.0543_333.0;111.0797_110.1 4 44 858 858_CNP0262986 0.7060877800468244 0.5200128066366074 InChI=1S/C13H18O2/c1-10(2)13(14)15-9-11(3)12-7-5-4-6-8-12/h4-8,10-11H,9H2,1-3H3 696.0;1684.0;808.0;1291.0 2 91.0542:[c]1[c][c][c]c([c]1)[C];95.0487:[c]([c])[c][C]([C])[C][O];103.0543:[c]1[c][c][c]c([c]1)[C][C];111.0797:[C]([C])([C])[C]O[C][C][C] 206.130679816 CNP0003068 C13H18O2 91.0542:[C7H6]+H+;95.0487:[C6H8O-H]+;103.0543:[C8H8-H]+;111.0797:[C7H13O-2H]+ UHFFFAOYSA LZTCJUAHYXNKRE 61.298313241710034 91.0542_163.9;95.0487_133.2;103.0543_333.0;111.0797_110.1 4 44 858 858_CNP0003068 0.7252180519780599 0.5200128066366074 InChI=1S/C13H18O2/c1-3-7-13(14)15-10-11(2)12-8-5-4-6-9-12/h4-6,8-9,11H,3,7,10H2,1-2H3 696.0;1684.0;808.0;1291.0 2 91.0542:[c]1[c][c][c]c([c]1)[C];95.0487:[c]([c])[c][C]([C])[C][O];103.0543:[c]1[c][c][c]c([c]1)[C][C];111.0797:[C]([C])[C][C]O[C][C][C] 206.130679816 CNP0003069 C13H18O2 91.0542:[C7H6]+H+;95.0487:[C6H8O-H]+;103.0543:[C8H8-H]+;111.0797:[C7H13O-2H]+ UHFFFAOYSA SKLXPNZDCBPHCS 61.298313241710034 91.0542_163.9;95.0487_133.2;103.0543_333.0;111.0797_110.1 4 44 858 858_CNP0003069 0.7253964044187894 0.5190368104720399 InChI=1S/C13H18O2/c1-3-8-13(14)15-12(4-2)11-9-6-5-7-10-11/h5-7,9-10,12H,3-4,8H2,1-2H3 708.0;1684.0;808.0;1291.0 2 91.0542:[c]1[c][c][c]c([c]1)[C];95.0487:[C]([C])[C]([c][c][c])[O];103.0543:[c]1[c][c][c]c([c]1)[C][C];111.0797:[C]([C])[C][C]O[C][C][C] 206.130679816 CNP0042257 C13H18O2 91.0542:[C7H6]+H+;95.0487:[C6H8O-H]+;103.0543:[C8H8-H]+;111.0797:[C7H13O-2H]+ UHFFFAOYSA SNUDRKNHOSAKGS 61.18326430857832 91.0542_163.9;95.0487_133.2;103.0543_333.0;111.0797_110.1 4 44 858 858_CNP0042257 0.735277870008193 0.4764095102243488 InChI=1S/C13H18O2/c1-10(2)12(14)15-13(3,4)11-8-6-5-7-9-11/h5-10H,1-4H3 1784.0;1684.0;808.0;1291.0 2 91.0542:[c]([c])c([c])[C]([C])[C];95.0487:[c]([c])[c]C([C])([C])[O];103.0543:[c]1[c][c][c]c([c]1)[C][C];111.0797:[C]([C])([C])[C]O[C]([C])[C] 206.130679816 CNP0391270 C13H18O2 91.0542:[C7H9-2H]+;95.0487:[C6H8O-H]+;103.0543:[C8H8-H]+;111.0797:[C7H13O-2H]+ UHFFFAOYSA LQOHUFIIIKBPQC 56.15842343950069 91.0542_163.9;95.0487_133.2;103.0543_333.0;111.0797_110.1 4 44 858 858_CNP0391270 0.7077010297463866 0.409935735629869 InChI=1S/C13H18O2/c1-2-12(14)10-13(15)9-8-11-6-4-3-5-7-11/h3-7,13,15H,2,8-10H2,1H3 348.0;908.0;708.0 2 91.0542:[c]1[c][c][c]c([c]1)[C];95.0487:[C]([C])C([C][C][C])=O;111.0797:[C]([C])C([C][C][C][C])=O 206.130679816 CNP0272798 C13H18O2 91.0542:[C7H7]+;95.0487:[C6H9O-2H]+;111.0797:[C7H11O]+ UHFFFAOYSA MDWSKRMCMKIOND 48.32259669552834 91.0542_163.9;95.0487_133.2;111.0797_110.1 3 44 858 858_CNP0272798 0.6636156138078991 0.392427272022934 InChI=1S/C13H18O2/c1-3-5-7-9-11-13(15)12(14)10-8-6-4-2/h3-15H,1H2,2H3 708.0;960.0;448.0 2 91.0542:[C](=[C])[C]=[C][C]=[C][C];95.0487:[C]([C])=[C][C]=[C][C][O];111.0797:[C](=[C])[C]=[C][C]=[C][C][O] 206.130679816 CNP0436817 C13H18O2 91.0542:[C7H6]+H+;95.0487:[C6H7O]+;111.0797:[C7H9O+H]+H+ UHFFFAOYSA ZZRIFTCWAGMQHH 46.2587258199232 91.0542_163.9;95.0487_133.2;111.0797_110.1 3 44 858 858_CNP0436817 0.6291438781635746 0.3500368048348989 InChI=1S/C13H18O2/c1-11(2)13(14)15-10-6-9-12-7-4-3-5-8-12/h3-5,7-8,11H,6,9-10H2,1-2H3 348.0;1684.0;1291.0 2 91.0542:[c]1[c][c][c]c([c]1)[C];95.0487:[c]([c])[c][C][C][C][O];111.0797:[C][C][C]O[C][C]([C])[C] 206.130679816 CNP0175627 C13H18O2 91.0542:[C7H7]+;95.0487:[C6H8O-H]+;111.0797:[C7H13O-2H]+ UHFFFAOYSA VBTAKMZSMFMLGT 41.261802469205705 91.0542_163.9;95.0487_133.2;111.0797_110.1 3 44 858 858_CNP0175627 0.6297784183281266 0.2920675290408066 InChI=1S/C13H18O2/c1-8-12(15)5-4-11-6-10(9(2)14)7-13(8,11)3/h7-8,11H,4-6H2,1-3H3 1244.0;1392.0;1044.0 2 91.0542:[C]=1[C][C]([C])[C]([C])[C]1;95.0487:C([C])(C([C][C])=[C])=O;111.0797:[C]([C])C([C]([C])[C][C])=O 206.130679816 CNP0400535 C13H18O2 91.0542:[C7H9-2H]+;95.0487:[C6H7O]+;111.0797:[C7H11O]+ UHFFFAOYSA JJZRURWGJILXRH 34.428473019101354 91.0542_163.9;95.0487_133.2;111.0797_110.1 3 44 858 858_CNP0400535 0.5735252172614744 0.2906035643023179 InChI=1S/C13H18O2/c1-5-6-11(15)12-9(2)7-10(14)8-13(12,3)4/h5-6H,7-8H2,1-4H3 1539.0;1044.0;1144.0 2 91.0542:[C]([C])=[C][C][C]=[C][C];95.0487:C([C])([C]C([C])=O)=[C];111.0797:[C]([C])=C([C]=O)[C]([C])[C] 206.130679816 CNP0003386 C13H18O2 91.0542:[C7H8-H]+;95.0487:[C6H7O]+;111.0797:[C7H9O+H]+H+ UHFFFAOYSA IVBOBZYOBZBYMI 34.25590309780437 91.0542_163.9;95.0487_133.2;111.0797_110.1 3 44 858 858_CNP0003386 0.5740154596958471 0.2906035643023179 InChI=1S/C13H18O2/c1-5-6-11(15)12-9(2)10(14)7-8-13(12,3)4/h5-6H,7-8H2,1-4H3 1539.0;1044.0;1144.0 2 91.0542:[C]([C])=[C][C][C]=[C][C];95.0487:[C][C]C(C([C])=[C])=O;111.0797:C([C])([C]=O)=[C][C]([C])[C] 206.130679816 CNP0077158 C13H18O2 91.0542:[C7H8-H]+;95.0487:[C6H7O]+;111.0797:[C7H9O+H]+H+ UHFFFAOYSA UQQQQVCDQHWDNJ 34.25590309780437 91.0542_163.9;95.0487_133.2;111.0797_110.1 3 44 858 858_CNP0077158 0.5745998709098046 0.2906035643023179 InChI=1S/C13H18O2/c1-9(14)5-6-11-10(2)12(15)7-8-13(11,3)4/h5-6H,7-8H2,1-4H3 1539.0;1044.0;1144.0 2 91.0542:[C](=[C][C][C])[C]=[C][C];95.0487:[C][C]C(C([C])=[C])=O;111.0797:C([C])(=[C][C]([C])[C])[C]=O 206.130679816 CNP0109580 C13H18O2 91.0542:[C7H8-H]+;95.0487:[C6H7O]+;111.0797:[C7H9O+H]+H+ UHFFFAOYSA OBHGOXFSRVNKBS 34.25590309780437 91.0542_163.9;95.0487_133.2;111.0797_110.1 3 44 858 858_CNP0109580 0.576027378281256 0.2866441222932467 InChI=1S/C13H18O2/c1-5-6-11(15)12-9(2)7-10(14)8-13(12,3)4/h5-7,12H,8H2,1-4H3 1903.0;1044.0;1060.0 2 91.0542:[C]([C])=[C][C][C][C][C];95.0487:C([C])(=[C]C([C])=O)[C];111.0797:[C]([C])=[C]C([C][C][C])=O 206.130679816 CNP0077085 C13H18O2 91.0542:[C7H9-2H]+;95.0487:[C6H7O]+;111.0797:[C7H9O+H]+H+ UHFFFAOYSA CATMHDIEBOVJJJ 33.78917013769858 91.0542_163.9;95.0487_133.2;111.0797_110.1 3 44 858 858_CNP0077085 0.5715434672572576 0.2866441222932467 InChI=1S/C13H18O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h5-7,12H,8H2,1-4H3 1903.0;1044.0;1060.0 2 91.0542:[C](=[C][C][C])[C][C][C];95.0487:C([C])(=[C]C([C])=O)[C];111.0797:[C](=[C]C([C])=O)[C][C][C] 206.130679816 CNP0308093 C13H18O2 91.0542:[C7H9-2H]+;95.0487:[C6H7O]+;111.0797:[C7H9O+H]+H+ UHFFFAOYSA MLYOGKJJENFVJN 33.78917013769858 91.0542_163.9;95.0487_133.2;111.0797_110.1 3 44 858 858_CNP0308093 0.5723117402745508 0.2825822881107734 InChI=1S/C13H18O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h6-7H,5,8H2,1-4H3 1903.0;1144.0;1060.0 2 91.0542:[C]([C][C][C])=[C][C][C];95.0487:C([C])(=[C][C]=O)[C]=[C];111.0797:[C]([C]C([C])=O)=[C][C][C] 206.130679816 CNP0139387 C13H18O2 91.0542:[C7H9-2H]+;95.0487:[C6H5O+H]+H+;111.0797:[C7H9O+H]+H+ UHFFFAOYSA QATWEJYZQLSRAL 33.310367345006725 91.0542_163.9;95.0487_133.2;111.0797_110.1 3 44 858 858_CNP0139387 0.5719186261972085 0.2773755270378822 InChI=1S/C13H18O2/c1-9-7-11(14)8-12(3,4)13(9)6-5-10(2)15-13/h5,7H,6,8H2,1-4H3 1880.0;1308.0;1060.0 2 91.0542:[C]([C]=[C][C])[C][C][C];95.0487:[C]1[C]=C([C])O[C]1[C];111.0797:[C]1[C]=C([C])O[C]1[C][C] 206.130679816 CNP0003021 C13H18O2 91.0542:[C7H9-2H]+;95.0487:[C6H6O]+H+;111.0797:[C7H9O+H]+H+ UHFFFAOYSA PYBOFDINXIGETR 32.696602323938954 91.0542_163.9;95.0487_133.2;111.0797_110.1 3 44 858 858_CNP0003021 0.5677532062282781 0.2773755270378822 InChI=1S/C13H18O2/c1-9-7-11(14)8-12(3,4)13(9)6-5-10(2)15-13/h5-7,10H,8H2,1-4H3 1880.0;1308.0;1060.0 2 91.0542:[C](=[C][C][C])[C][C][C];95.0487:[C]1=[C][C]([C])O[C]1[C];111.0797:[C]1=[C][C]([C])O[C]1[C][C] 206.130679816 CNP0208072 C13H18O2 91.0542:[C7H9-2H]+;95.0487:[C6H6O]+H+;111.0797:[C7H9O+H]+H+ UHFFFAOYSA AYFBPOLMXLMEPR 32.696602323938954 91.0542_163.9;95.0487_133.2;111.0797_110.1 3 44 858 858_CNP0208072 0.5687872962451537 0.2729376714945128 InChI=1S/C13H18O2/c1-11(14)15-13(2,3)10-9-12-7-5-4-6-8-12/h4-8H,9-10H2,1-3H3 348.0;1291.0 2 91.0542:[c]1[c][c][c]c([c]1)[C];111.0797:[C]([C])C([C])([C])O[C][C] 206.130679816 CNP0199576 C13H18O2 91.0542:[C7H7]+;111.0797:[C7H13O-2H]+ UHFFFAOYSA ZXFNOEJFYLQUSB 32.173474709105 91.0542_163.9;111.0797_110.1 2 44 858 858_CNP0199576 0.5871081609104697 0.2486906905577574 InChI=1S/C13H18O2/c14-11-9-4-3-5-10(11)13-7-2-1-6-12(13,8-9)15-13/h9-10H,1-8H2 796.0;696.0 2 95.0487:[C]1[C][C][C]C([C]1)=O;111.0797:[C]1[C][C]C2([C])[C]([C]1)O2 206.130679816 CNP0386563 C13H18O2 95.0487:[C6H8O-H]+;111.0797:[C7H10O]+H+ UHFFFAOYSA DCWMFQNNBBMQRZ 29.31527773076472 95.0487_133.2;111.0797_110.1 2 44 858 858_CNP0386563 0.5473917233806421 0.2310536572646218 InChI=1S/C13H18O2/c1-9(2)11-7-8-13(4,15-11)12-6-5-10(3)14-12/h5-6,11H,1,7-8H2,2-4H3 1156.0;696.0 2 95.0487:[c]1[c][c]oc1[C][C];111.0797:[C]1[C][C]([C]=[C])O[C]1[C] 206.130679816 CNP0109794 C13H18O2 95.0487:[C6H5O+H]+H+;111.0797:[C7H10O]+H+ UHFFFAOYSA CCGNVBQNOBXWAI 27.236251257455955 95.0487_133.2;111.0797_110.1 2 44 858 858_CNP0109794 0.5512292155181684 0.2310536572646218 InChI=1S/C13H18O2/c1-9(2)12-5-6-13(4,15-12)11-7-10(3)14-8-11/h7-8,12H,1,5-6H2,2-4H3 1156.0;696.0 2 95.0487:[c]1[c]c([c]o1)[C][C];111.0797:[C]1[C][C]([C]=[C])O[C]1[C] 206.130679816 CNP0207339 C13H18O2 95.0487:[C6H5O+H]+H+;111.0797:[C7H10O]+H+ UHFFFAOYSA IZZDJZPSWDSRPI 27.236251257455955 95.0487_133.2;111.0797_110.1 2 44 858 858_CNP0207339 0.5497989960955312 0.2143178556836205 InChI=1S/C13H18O2/c1-10(14)6-5-9-13(3,4)12-8-7-11(2)15-12/h5-8H,9H2,1-4H3 1772.0;696.0 2 95.0487:[c]([C])o[c][C]([C])[C];111.0797:[C](=[C][C][C]([C])[C])[C]=O 206.130679816 CNP0324561 C13H18O2 95.0487:[C6H9O-2H]+;111.0797:[C7H10O]+H+ UHFFFAOYSA FBIJIFHUILHPFS 25.26346059812856 95.0487_133.2;111.0797_110.1 2 44 858 858_CNP0324561 0.5379188734523095 0.2114424484492356 InChI=1S/C13H18O2/c1-10(14)6-9-13-11(2,3)7-5-8-12(13,4)15-13/h5-6,8-9H,7H2,1-4H3 1044.0;1044.0 2 95.0487:[C][C]=[C]C1([C])[C]O1;111.0797:C([C])([C])([C])[C]1[C]([C])O1 206.130679816 CNP0392508 C13H18O2 95.0487:[C6H7O]+;111.0797:[C7H11O]+ UHFFFAOYSA UMKVKAWMASXRPJ 24.9245119970531 95.0487_133.2;111.0797_110.1 2 44 858 858_CNP0392508 0.5310212008953893 0.2019573630465534 InChI=1S/C13H18O2/c1-2-13(14)15-12-7-8-6-11(12)10-5-3-4-9(8)10/h3-4,8-12H,2,5-7H2,1H3 1256.0;1156.0 2 91.0542:[C]12[C][C]([C][C]1)[C][C]2;111.0797:[C]12[C][C]([C][C]1)[C]([C]2)[O] 206.130679816 CNP0386492 C13H18O2 91.0542:[C7H9-2H]+;111.0797:[C7H9O+H]+H+ UHFFFAOYSA BLBJUGKATXCWET 23.80642465628441 91.0542_163.9;111.0797_110.1 2 44 858 858_CNP0386492 0.5239025841534697 0.1812858792105682 InChI=1S/C13H18O2/c1-7-3-6-10-11-9(7)5-4-8(2)12(11)15-13(10)14/h7,9-12H,2-6H2,1H3 1504.0;1404.0 2 95.0487:[C][C]C(=[C])[C]([C])[O];111.0797:[C]([C][C]([C])[C])[C][C]=O 206.130679816 CNP0310932 C13H18O2 95.0487:[C6H8O-H]+;111.0797:[C7H10O]+H+ UHFFFAOYSA HTFVHPREQYPFTB 21.36970180027472 95.0487_133.2;111.0797_110.1 2 44 858 858_CNP0310932 0.5127278487187233 0.1812858792105682 InChI=1S/C13H18O2/c1-7-3-6-10-11-9(7)5-4-8(2)12(11)15-13(10)14/h4,7,9-12H,3,5-6H2,1-2H3 1504.0;1404.0 2 95.0487:[C][C]=C([C])[C]([C])[O];111.0797:[C]([C][C]([C])[C])[C][C]=O 206.130679816 CNP0315175 C13H18O2 95.0487:[C6H8O-H]+;111.0797:[C7H10O]+H+ UHFFFAOYSA VXAMURHMZFPMIP 21.36970180027472 95.0487_133.2;111.0797_110.1 2 44 858 858_CNP0315175 0.5141207897273999 0.1003838234401878 InChI=1S/C13H18O2/c1-9-4-3-5-11-6-12(15)10(8-14)7-13(9,11)2/h7-9,11H,3-6H2,1-2H3 1392.0 2 111.0797:[C]([C])[C]([C])[C][C][C]=O 206.130679816 CNP0307216 C13H18O2 111.0797:[C7H10O]+H+ UHFFFAOYSA QJHOMNLQPDCBJF 11.833091368338556 111.0797_110.1 1 44 858 858_CNP0307216 0.4661701645663655 1.0 InChI=1S/C12H16O3/c1-3-4-5-6-7-10-8-11(14-2)9-12(13)15-10/h3,8-9H,1,4-7H2,2H3 448.0;348.0;460.0;360.0;1408.0;708.0;808.0;448.0;348.0;348.0 2 109.0997:[C](=[C])[C][C][C][C][c][c];140.0492:c1([C])[c]c([c]c(=O)o1)O[C];142.0648:[C]([C])[c]oc([c][c]O[C])=O;165.0574:[C]([C])[C][C]c1[c]c([c]c(=O)o1)[O];166.0652:[C]([C])[C]c1[c]c([c]c(=O)o1)O[C];167.0593:[C]([C])[C]c1[c]c([c]c(=O)o1)O[C];168.0681:[C]([C])[C]c1[c]c([c]c(=O)o1)O[C];169.075:[C]([C])[C]c1[c]c([c]c(=O)o1)O[C];192.0664:[C](=[C])[C][C][C][C]c1[c]c([c]c(=O)o1)[O];193.0764:[C](=[C])[C][C][C][C]c1[c]c([c]c(=O)o1)[O] 208.109944372 CNP0241112 C12H16O3 109.0997:[C8H12]+H+;140.0492:[C7H7O3]+H+;142.0648:[C7H8O3+H]+H+;165.0574:[C9H10O3-H]+;166.0652:[C9H11O3-H]+;167.0593:[C9H11O3]+;168.0681:[C9H11O3]+H+;169.075:[C9H11O3+H]+H+;192.0664:[C11H13O3-H]+;193.0764:[C11H13O3]+ UHFFFAOYSA WQWQHCFZHDDBLY 801.4372180280193 109.0997_118.7;140.0492_603.2;142.0648_207.3;165.0574_98.0;166.0652_107.4;167.0593_207.3;168.0681_452.4;169.075_885.9;192.0664_88.6;193.0764_999.0 10 39 604 604_CNP0241112 0.906982272426765 0.9478014581478914 InChI=1S/C12H16O3/c1-8(2)12(15-10(4)13)6-5-9(3)11(14)7-12/h5H,1,6-7H2,2-4H3 448.0;448.0;1044.0;348.0;1244.0;1156.0;1408.0;448.0;348.0;348.0 2 109.0997:[C]([C]=[C][C])[C]C(=[C])[C];140.0492:[C](=[C])[C]([C][C]=O)OC([C])=O;142.0648:[C](=[C])[C]([C][C]=O)OC([C])=O;165.0574:[C]([C])C([C][C]=O)([C]=[C])OC([C])=O;166.0652:[C]1[C]=C([C])C([C][C]1OC([C])=O)=O;167.0593:[C]1[C]=C([C])C([C][C]1OC([C])=O)=O;168.0681:[C]1[C]=C([C])C([C][C]1OC([C])=O)=O;169.075:[C]1[C]=C([C])C([C][C]1OC([C])=O)=O;192.0664:[C]1[C]=C([C])C([C]C1([C]=[C])OC([C])=O)=O;193.0764:[C]1[C]=C([C])C([C]C1([C]=[C])OC([C])=O)=O 208.109944372 CNP0418025 C12H16O3 109.0997:[C8H11+H]+H+;140.0492:[C7H7O3]+H+;142.0648:[C7H7O3+2H]+H+;165.0574:[C9H10O3-H]+;166.0652:[C9H11O3-H]+;167.0593:[C9H11O3]+;168.0681:[C9H11O3]+H+;169.075:[C9H11O3+H]+H+;192.0664:[C11H13O3-H]+;193.0764:[C11H13O3]+ UHFFFAOYSA GEACSAQGZQDKCB 759.6033638609463 109.0997_118.7;140.0492_603.2;142.0648_207.3;165.0574_98.0;166.0652_107.4;167.0593_207.3;168.0681_452.4;169.075_885.9;192.0664_88.6;193.0764_999.0 10 39 604 604_CNP0418025 0.9279693451718353 0.9368933125686596 InChI=1S/C12H16O3/c1-5-6-9-7-10(13-2)12(15-4)11(8-9)14-3/h5-8H,1-4H3 448.0;448.0;1584.0;348.0;1224.0;1784.0;972.0;448.0;348.0;348.0 2 117.0575:c([c][O])([c]O[C])O[C];140.0492:c([c])(c(c([c])O[C])O[C])[O];142.0648:c([c])(c([c]O[C])O[C])O[C];165.0574:c1([C])[c]c(c(c([c]1)O[C])O[C])[O];166.0652:[c]1[c]c(c(c([c]1)O[C])O[C])O[C];167.0593:[c]1[c]c(c(c([c]1)O[C])O[C])O[C];168.0681:[c]1[c]c(c(c([c]1)O[C])O[C])O[C];169.075:[c]1[c]c(c(c([c]1)O[C])O[C])O[C];192.0664:[C](=[C])c1[c]c(c(c([c]1)O[C])O[C])O[C];193.0764:[C](=[C])c1[c]c(c(c([c]1)O[C])O[C])O[C] 208.109944372 CNP0214823 C12H16O3 117.0575:[C5H6O3+2H]+H+;140.0492:[C7H8O3]+;142.0648:[C7H10O3]+;165.0574:[C9H9O3]+;166.0652:[C9H11O3-H]+;167.0593:[C9H11O3]+;168.0681:[C9H11O3]+H+;169.075:[C9H11O3+H]+H+;192.0664:[C11H13O3-H]+;193.0764:[C11H13O3]+ UHFFFAOYSA RRXOQHQFJOQLQR 750.861170014082 117.0575_81.1;140.0492_603.2;142.0648_207.3;165.0574_98.0;166.0652_107.4;167.0593_207.3;168.0681_452.4;169.075_885.9;192.0664_88.6;193.0764_999.0 10 39 604 604_CNP0214823 0.990298274218963 0.9368933125686596 InChI=1S/C12H16O3/c1-5-6-9-7-8-10(13-2)12(15-4)11(9)14-3/h5-8H,1-4H3 448.0;448.0;1584.0;348.0;1224.0;1784.0;972.0;448.0;348.0;348.0 2 117.0575:c([c][O])([c]O[C])O[C];140.0492:[c]([c])c(c([c]O[C])O[C])[O];142.0648:c([c])(c([c]O[C])O[C])O[C];165.0574:[c]1[c]c([C])c(c(c1[O])O[C])O[C];166.0652:[c]1[c][c]c(c(c1O[C])O[C])O[C];167.0593:[c]1[c][c]c(c(c1O[C])O[C])O[C];168.0681:[c]1[c][c]c(c(c1O[C])O[C])O[C];169.075:[c]1[c][c]c(c(c1O[C])O[C])O[C];192.0664:[C](=[C])c1[c][c]c(c(c1O[C])O[C])O[C];193.0764:[C](=[C])c1[c][c]c(c(c1O[C])O[C])O[C] 208.109944372 CNP0265837 C12H16O3 117.0575:[C5H6O3+2H]+H+;140.0492:[C7H8O3]+;142.0648:[C7H10O3]+;165.0574:[C9H9O3]+;166.0652:[C9H11O3-H]+;167.0593:[C9H11O3]+;168.0681:[C9H11O3]+H+;169.075:[C9H11O3+H]+H+;192.0664:[C11H13O3-H]+;193.0764:[C11H13O3]+ UHFFFAOYSA BWDCJRUCCWZCIY 750.861170014082 117.0575_81.1;140.0492_603.2;142.0648_207.3;165.0574_98.0;166.0652_107.4;167.0593_207.3;168.0681_452.4;169.075_885.9;192.0664_88.6;193.0764_999.0 10 39 604 604_CNP0265837 0.9858671715798514 0.9347035309238688 InChI=1S/C12H16O3/c1-5-6-9-7-10(13-2)12(15-4)11(8-9)14-3/h5,7-8H,1,6H2,2-4H3 448.0;460.0;1584.0;360.0;1224.0;1784.0;808.0;448.0;348.0;348.0 2 117.0575:c([c][O])([c]O[C])O[C];140.0492:c([c])(c(c([c])O[C])O[C])[O];142.0648:c([c])(c([c]O[C])O[C])O[C];165.0574:c1([C])[c]c(c(c([c]1)O[C])O[C])[O];166.0652:[c]1[c]c(c(c([c]1)O[C])O[C])O[C];167.0593:[c]1[c]c(c(c([c]1)O[C])O[C])O[C];168.0681:[c]1[c]c(c(c([c]1)O[C])O[C])O[C];169.075:[c]1[c]c(c(c([c]1)O[C])O[C])O[C];192.0664:[C](=[C])[C]c1[c]c(c(c([c]1)O[C])O[C])[O];193.0764:[C](=[C])[C]c1[c]c(c(c([c]1)O[C])O[C])[O] 208.109944372 CNP0286854 C12H16O3 117.0575:[C5H6O3+2H]+H+;140.0492:[C7H8O3]+;142.0648:[C7H10O3]+;165.0574:[C9H10O3-H]+;166.0652:[C9H11O3-H]+;167.0593:[C9H11O3]+;168.0681:[C9H11O3]+H+;169.075:[C9H11O3+H]+H+;192.0664:[C11H13O3-H]+;193.0764:[C11H13O3]+ UHFFFAOYSA BPLQKQKXWHCZSS 749.106197504592 117.0575_81.1;140.0492_603.2;142.0648_207.3;165.0574_98.0;166.0652_107.4;167.0593_207.3;168.0681_452.4;169.075_885.9;192.0664_88.6;193.0764_999.0 10 39 604 604_CNP0286854 1.0 0.9250219234442688 InChI=1S/C12H16O3/c1-5-6-9-7-11(14-3)12(15-4)8-10(9)13-2/h5-8H,1-4H3 448.0;448.0;1584.0;348.0;1224.0;972.0;448.0;348.0;348.0 2 140.0492:[c]([c]c(c([c])O[C])O[C])[O];142.0648:[c]([c]c([c]O[C])O[C])O[C];165.0574:c1([C])[c]c(c([c]c1[O])O[C])O[C];166.0652:[c]1[c]c(c([c]c1O[C])O[C])O[C];167.0593:[c]1[c]c(c([c]c1O[C])O[C])O[C];168.0681:[c]1[c]c(c([c]c1O[C])O[C])O[C];169.075:[c]1[c]c(c([c]c1O[C])O[C])O[C];192.0664:[C](=[C])c1[c]c(c([c]c1O[C])O[C])O[C];193.0764:[C](=[C])c1[c]c(c([c]c1O[C])O[C])O[C] 208.109944372 CNP0204500 C12H16O3 140.0492:[C7H8O3]+;142.0648:[C7H10O3]+;165.0574:[C9H9O3]+;166.0652:[C9H11O3-H]+;167.0593:[C9H11O3]+;168.0681:[C9H11O3]+H+;169.075:[C9H11O3+H]+H+;192.0664:[C11H13O3-H]+;193.0764:[C11H13O3]+ UHFFFAOYSA RKFAZBXYICVSKP 741.3469969401021 140.0492_603.2;142.0648_207.3;165.0574_98.0;166.0652_107.4;167.0593_207.3;168.0681_452.4;169.075_885.9;192.0664_88.6;193.0764_999.0 9 39 604 604_CNP0204500 0.9744123762326066 0.922832141799478 InChI=1S/C12H16O3/c1-5-6-9-7-11(14-3)12(15-4)8-10(9)13-2/h5,7-8H,1,6H2,2-4H3 448.0;460.0;1584.0;360.0;1224.0;808.0;448.0;348.0;348.0 2 140.0492:[c]([c]c(c([c])O[C])O[C])[O];142.0648:[c]([c]c([c]O[C])O[C])O[C];165.0574:c1([C])[c]c(c([c]c1[O])O[C])O[C];166.0652:[c]1[c]c(c([c]c1O[C])O[C])O[C];167.0593:[c]1[c]c(c([c]c1O[C])O[C])O[C];168.0681:[c]1[c]c(c([c]c1O[C])O[C])O[C];169.075:[c]1[c]c(c([c]c1O[C])O[C])O[C];192.0664:[C](=[C])[C]c1[c]c(c([c]c1[O])O[C])O[C];193.0764:[C](=[C])[C]c1[c]c(c([c]c1[O])O[C])O[C] 208.109944372 CNP0143891 C12H16O3 140.0492:[C7H8O3]+;142.0648:[C7H10O3]+;165.0574:[C9H10O3-H]+;166.0652:[C9H11O3-H]+;167.0593:[C9H11O3]+;168.0681:[C9H11O3]+H+;169.075:[C9H11O3+H]+H+;192.0664:[C11H13O3-H]+;193.0764:[C11H13O3]+ UHFFFAOYSA AUNAUZZQBAIQFJ 739.5920244306122 140.0492_603.2;142.0648_207.3;165.0574_98.0;166.0652_107.4;167.0593_207.3;168.0681_452.4;169.075_885.9;192.0664_88.6;193.0764_999.0 9 39 604 604_CNP0143891 0.9813338845303776 0.9201197323387414 InChI=1S/C12H16O3/c1-5-6-10-11(14-3)7-9(13-2)8-12(10)15-4/h5-8H,1-4H3 448.0;448.0;1584.0;348.0;1684.0;972.0;448.0;348.0;348.0 2 140.0492:c([c][c]O[C])([c][c]O[C])[O];142.0648:c([c][c]O[C])([c][c]O[C])[O];165.0574:c1([c]c(c([C])c([c]1)O[C])O[C])[O];166.0652:c1([c]c([c]c([c]1)O[C])O[C])O[C];167.0593:c1([c]c([c]c([c]1)O[C])O[C])O[C];168.0681:c1([c]c([c]c([c]1)O[C])O[C])O[C];169.075:c1([c]c([c]c([c]1)O[C])O[C])O[C];192.0664:[C](=[C])c1c([c]c([c]c1O[C])O[C])O[C];193.0764:[C](=[C])c1c([c]c([c]c1O[C])O[C])O[C] 208.109944372 CNP0238736 C12H16O3 140.0492:[C7H8O3]+;142.0648:[C7H8O3+H]+H+;165.0574:[C9H9O3]+;166.0652:[C9H11O3-H]+;167.0593:[C9H11O3]+;168.0681:[C9H11O3]+H+;169.075:[C9H11O3+H]+H+;192.0664:[C11H13O3-H]+;193.0764:[C11H13O3]+ UHFFFAOYSA YBMDBMYALSGVCL 737.4181985382467 140.0492_603.2;142.0648_207.3;165.0574_98.0;166.0652_107.4;167.0593_207.3;168.0681_452.4;169.075_885.9;192.0664_88.6;193.0764_999.0 9 39 604 604_CNP0238736 0.9394277080769012 0.9115127437018208 InChI=1S/C12H16O3/c1-2-4-10(14)7-9-5-3-6-12(15)11(9)8-13/h2-6,10,13-15H,7-8H2,1H3 448.0;448.0;1672.0;348.0;1572.0;1772.0;448.0;348.0;348.0 2 140.0492:c([c])([C][C][O])c([C][O])[c][O];142.0648:c([c])([C][C][O])c([C][O])[c][O];165.0574:[C](=[C])[C]([C]c([c])c([C][O])[c][O])[O];166.0652:[c]1[c][c]c(c([C][O])c1[C][C][O])[O];167.0593:[c]1[c][c]c(c([C][O])c1[C][C][O])[O];168.0681:[c]1[c][c]c(c([C][O])c1[C][C][O])[O];169.075:[c]1[c][c]c(c([C][O])c1[C][C][O])[O];192.0664:[C](=[C])[C]([C]c1[c][c][c]c(c1[C][O])[O])[O];193.0764:[C](=[C])[C]([C]c1[c][c][c]c(c1[C][O])[O])[O] 208.109944372 CNP0132935 C12H16O3 140.0492:[C7H9O3-H]+;142.0648:[C7H9O3]+H+;165.0574:[C9H11O3-2H]+;166.0652:[C9H11O3-H]+;167.0593:[C9H11O3]+;168.0681:[C9H11O3]+H+;169.075:[C9H11O3+H]+H+;192.0664:[C11H13O3-H]+;193.0764:[C11H13O3]+ UHFFFAOYSA OUIAYMYHBTUCQR 730.5202375094742 140.0492_603.2;142.0648_207.3;165.0574_98.0;166.0652_107.4;167.0593_207.3;168.0681_452.4;169.075_885.9;192.0664_88.6;193.0764_999.0 9 39 604 604_CNP0132935 0.907052751863045 0.9056206206820956 InChI=1S/C12H16O3/c1-4-5-8(2)11-10(7-13)6-9(3)12(14)15-11/h5-6,13H,4,7H2,1-3H3 696.0;448.0;348.0;348.0;1244.0;1268.0;696.0;612.0;612.0;696.0 2 109.0997:[C]([C])[C]=C([C])[c][c][C];140.0492:c1([C])[c]c([C][O])[c]oc1=O;142.0648:C([C])(=[C])c([c][C][O])oc=O;165.0574:[C](=[C])c1c([c]c([C])c(=O)o1)[C][O];166.0652:[C]([C])c1c([c]c([C])c(=O)o1)[C][O];167.0593:[C]([C])c1c([c]c([C])c(=O)o1)[C][O];168.0681:[C]([C])[C]=C([C])c([c][C][O])oc=O;169.075:[C]([C])[C]=C([C])c([c][C][O])oc=O;192.0664:[C]([C])=C([C])c1c([c]c([C])c(=O)o1)[C][O];193.0764:[C]([C])=C([C])c1c([c]c([C])c(=O)o1)[C][O] 208.109944372 CNP0431198 C12H16O3 109.0997:[C8H10+2H]+H+;140.0492:[C7H7O3]+H+;142.0648:[C7H7O3+2H]+H+;165.0574:[C9H8O3]+H+;166.0652:[C9H10O3]+;167.0593:[C9H10O3]+H+;168.0681:[C9H12O3]+;169.075:[C9H12O3]+H+;192.0664:[C11H13O3-H]+;193.0764:[C11H13O3]+ UHFFFAOYSA LQZCOANANYLYJD 725.7980708282669 109.0997_118.7;140.0492_603.2;142.0648_207.3;165.0574_98.0;166.0652_107.4;167.0593_207.3;168.0681_452.4;169.075_885.9;192.0664_88.6;193.0764_999.0 10 39 604 604_CNP0431198 0.873266126371143 0.90412634929312 InChI=1S/C12H16O3/c1-2-3-7-10-11-8(12(14)15-10)5-4-6-9(11)13/h4-5,9-10,13H,2-3,6-7H2,1H3 696.0;448.0;808.0;348.0;1244.0;1768.0;348.0;348.0;448.0;696.0 2 109.0997:[C]([C])[C][C][C][C]=[C][C];140.0492:[C]1=[C][C][C]([C]=C1C(=O)[O])[O];142.0648:[C]([C])[C]1C(=[C]C(=O)O1)[C][O];165.0574:[C]1=[C][C][C](C2=C1C(=O)O[C]2[C])[O];166.0652:[C]1=[C][C][C](C2=C1C(=O)O[C]2[C])[O];167.0593:[C]1=[C][C][C](C2=C1C(=O)O[C]2[C])[O];168.0681:[C]([C])[C][C][C]1C(=[C]C(=O)O1)[C][O];169.075:[C]([C])[C][C][C]1C(=[C]C(=O)O1)[C][O];192.0664:[C]([C])[C][C]1C2=C([C]=[C][C][C]2[O])C(=O)O1;193.0764:[C]([C])[C][C]1C2=C([C]=[C][C][C]2[O])C(=O)O1 208.109944372 CNP0203151 C12H16O3 109.0997:[C8H11+H]+H+;140.0492:[C7H6O3+H]+H+;142.0648:[C7H7O3+2H]+H+;165.0574:[C9H9O3]+;166.0652:[C9H9O3]+H+;167.0593:[C9H9O3+H]+H+;168.0681:[C9H12O3]+;169.075:[C9H12O3]+H+;192.0664:[C11H13O3-H]+;193.0764:[C11H13O3]+ UHFFFAOYSA BPZGLXVGANTPTC 724.6005061233074 109.0997_118.7;140.0492_603.2;142.0648_207.3;165.0574_98.0;166.0652_107.4;167.0593_207.3;168.0681_452.4;169.075_885.9;192.0664_88.6;193.0764_999.0 10 39 604 604_CNP0203151 0.9157722724121372 0.8967604669067486 InChI=1S/C12H16O3/c1-2-3-8-12(14)10-7-5-4-6-9(10)11(13)15-12/h4,6,14H,2-3,5,7-8H2,1H3 696.0;448.0;1044.0;348.0;1244.0;1144.0;348.0;348.0;448.0;696.0 2 117.0575:[C]([C])[C][C]([O])O[C]=O;140.0492:[C]([C])[C]C1([C]=[C]C(=O)O1)[O];142.0648:[C]([C])[C]C1([C]=[C]C(=O)O1)[O];165.0574:[C]1[C]=[C]C2=C([C]1)C([C])([O])OC2=O;166.0652:[C]1[C]=[C]C2=C([C]1)C([C])([O])OC2=O;167.0593:[C]1[C]=[C]C2=C([C]1)C([C])([O])OC2=O;168.0681:[C]([C])[C][C]C1(C([C])=[C]C(=O)O1)[O];169.075:[C]([C])[C][C]C1(C([C])=[C]C(=O)O1)[O];192.0664:[C]([C])[C]C1(C=2[C][C][C]=[C]C2C(=O)O1)[O];193.0764:[C]([C])[C]C1(C=2[C][C][C]=[C]C2C(=O)O1)[O] 208.109944372 CNP0337689 C12H16O3 117.0575:[C5H7O3+H]+H+;140.0492:[C7H7O3]+H+;142.0648:[C7H7O3+2H]+H+;165.0574:[C9H9O3]+;166.0652:[C9H9O3]+H+;167.0593:[C9H9O3+H]+H+;168.0681:[C9H12O3]+;169.075:[C9H12O3]+H+;192.0664:[C11H13O3-H]+;193.0764:[C11H13O3]+ UHFFFAOYSA JGIFAEPLZJPSHA 718.6972138352522 117.0575_81.1;140.0492_603.2;142.0648_207.3;165.0574_98.0;166.0652_107.4;167.0593_207.3;168.0681_452.4;169.075_885.9;192.0664_88.6;193.0764_999.0 10 39 604 604_CNP0337689 0.9057991054804991 0.8726181145187937 InChI=1S/C12H16O3/c1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13/h3-4,6-7,9-10H,2,5,8H2,1H3,(H,14,15) 1144.0;448.0;348.0;348.0;1408.0;1044.0;712.0;612.0;612.0;712.0 2 109.0997:[C]([C])[C]=[C][C][C][C][C];140.0492:[C]1=[C][C]([C]C(=O)[O])[C]C1=O;142.0648:[C]([C])[C]([C][C]C(=O)[O])[C]=O;165.0574:[C]([C])[C]1[C]([C]=[C]C1=O)[C]C(=O)[O];166.0652:[C]([C])[C]1[C]([C]=[C]C1=O)[C]C(=O)[O];167.0593:[C]([C])[C]1[C]([C]=[C]C1=O)[C]C(=O)[O];168.0681:[C]([C])[C]1[C]([C]=[C]C1=O)[C]C(=O)[O];169.075:[C]([C])=[C][C][C]([C][C]C(=O)[O])[C]=O;192.0664:[C]([C])=[C][C][C]1[C]([C]=[C]C1=O)[C]C(=O)[O];193.0764:[C]([C])=[C][C][C]1[C]([C]=[C]C1=O)[C]C(=O)[O] 208.109944372 CNP0255727 C12H16O3 109.0997:[C8H12]+H+;140.0492:[C7H7O3]+H+;142.0648:[C7H8O3+H]+H+;165.0574:[C9H10O3-H]+;166.0652:[C9H10O3]+;167.0593:[C9H10O3]+H+;168.0681:[C9H10O3+H]+H+;169.075:[C9H11O3+H]+H+;192.0664:[C11H13O3-H]+;193.0764:[C11H13O3]+ UHFFFAOYSA KJWUKJXAYNQYSS 699.3486341007975 109.0997_118.7;140.0492_603.2;142.0648_207.3;165.0574_98.0;166.0652_107.4;167.0593_207.3;168.0681_452.4;169.075_885.9;192.0664_88.6;193.0764_999.0 10 39 604 604_CNP0255727 0.8944939658317947 0.8707129457933226 InChI=1S/C12H16O3/c1-9(2)3-4-11-7-10(8-13)5-6-15-12(11)14/h3,5-7,11,13H,4,8H2,1-2H3 1156.0;448.0;348.0;348.0;1408.0;1244.0;712.0;612.0;612.0;712.0 2 109.0997:[C]([C]=C([C])[C])[C][C]=[C];140.0492:[C]1=[C]C(=[C][C]C(=O)O1)[C][O];142.0648:[C](=[C][C]([C])C(=O)O[C])[C][O];165.0574:[C]([C])[C]1[C]=C([C]=[C]OC1=O)[C][O];166.0652:[C]([C])[C]1[C]=C([C]=[C]OC1=O)[C][O];167.0593:[C]([C])[C]1[C]=C([C]=[C]OC1=O)[C][O];168.0681:[C]([C])[C]1[C]=C([C]=[C]OC1=O)[C][O];169.075:[C]([C]=[C][C])[C]([C]=[C][C][O])C(=O)[O];192.0664:[C]([C]=[C][C])[C]1[C]=C([C]=[C]OC1=O)[C][O];193.0764:[C]([C]=[C][C])[C]1[C]=C([C]=[C]OC1=O)[C][O] 208.109944372 CNP0225583 C12H16O3 109.0997:[C8H10+2H]+H+;140.0492:[C7H7O3]+H+;142.0648:[C7H8O3+H]+H+;165.0574:[C9H10O3-H]+;166.0652:[C9H10O3]+;167.0593:[C9H10O3]+H+;168.0681:[C9H10O3+H]+H+;169.075:[C9H11O3+H]+H+;192.0664:[C11H13O3-H]+;193.0764:[C11H13O3]+ UHFFFAOYSA GBGOKTDQCPDZMS 697.821760977582 109.0997_118.7;140.0492_603.2;142.0648_207.3;165.0574_98.0;166.0652_107.4;167.0593_207.3;168.0681_452.4;169.075_885.9;192.0664_88.6;193.0764_999.0 10 39 604 604_CNP0225583 0.830531080127539 0.8693077427787359 InChI=1S/C12H16O3/c1-2-5-9-8-11-10(15-11)6-3-4-7-12(13)14-9/h3-4,6-7,9-11H,2,5,8H2,1H3 960.0;448.0;808.0;348.0;1044.0;1692.0;348.0;348.0;448.0;1044.0 2 109.0997:[C]([C])[C][C][C][C][C][C];140.0492:[C]([C]=[C][C]1[C]O1)=[C]C(=O)[O];142.0648:[C]([C])[C]([C][C]1[C]O1)O[C]=O;165.0574:[C]=1[C]=[C][C]2[C]([C][C]OC([C]1)=O)O2;166.0652:[C]=1[C]=[C][C]2[C]([C][C]OC([C]1)=O)O2;167.0593:[C]=1[C]=[C][C]2[C]([C][C]OC([C]1)=O)O2;168.0681:[C]([C])[C]([C][C]1[C]O1)OC([C]=[C])=O;169.075:[C]([C])[C][C]([C][C]1[C]([C])O1)O[C]=O;192.0664:[C]=1[C]=[C][C]2[C]([C][C]([C][C])OC([C]1)=O)O2;193.0764:[C]=1[C]=[C][C]2[C]([C][C]([C][C])OC([C]1)=O)O2 208.109944372 CNP0302876 C12H16O3 109.0997:[C8H13]+;140.0492:[C7H6O3+H]+H+;142.0648:[C7H9O3]+H+;165.0574:[C9H9O3]+;166.0652:[C9H9O3]+H+;167.0593:[C9H9O3+H]+H+;168.0681:[C9H11O3]+H+;169.075:[C9H13O3]+;192.0664:[C11H13O3-H]+;193.0764:[C11H13O3]+ UHFFFAOYSA PBTXLWGLUDWVOG 696.6955789828071 109.0997_118.7;140.0492_603.2;142.0648_207.3;165.0574_98.0;166.0652_107.4;167.0593_207.3;168.0681_452.4;169.075_885.9;192.0664_88.6;193.0764_999.0 10 39 604 604_CNP0302876 0.8670606095141498 0.8677702612234061 InChI=1S/C12H16O3/c1-7(2)10(14)9-8(13)5-6-12(3,4)11(9)15/h5-7,9H,1-4H3 1144.0;448.0;696.0;348.0;796.0;348.0;348.0;448.0;796.0 2 140.0492:[C]([C])([C])C([C]([C]=O)[C]=O)=O;142.0648:[C]([C])([C])C([C]([C]=O)[C]=O)=O;165.0574:[C]1=[C]C([C]([C]=O)C(C1([C])[C])=O)=O;166.0652:[C]1=[C]C([C]([C]=O)C(C1([C])[C])=O)=O;167.0593:[C]1=[C]C([C]([C]=O)C(C1([C])[C])=O)=O;168.0681:[C]=[C]C([C](C([C]([C])[C])=O)[C]=O)=O;169.075:[C]([C])C([C]([C]=O)C([C]([C])[C])=O)=O;192.0664:[C]1=[C]C([C](C([C][C])=O)C(C1([C])[C])=O)=O;193.0764:[C]1=[C]C([C](C([C][C])=O)C(C1([C])[C])=O)=O 208.109944372 CNP0191456 C12H16O3 140.0492:[C7H8O3]+;142.0648:[C7H8O3+H]+H+;165.0574:[C9H9O3]+;166.0652:[C9H9O3]+H+;167.0593:[C9H9O3+H]+H+;168.0681:[C9H10O3+H]+H+;169.075:[C9H11O3+H]+H+;192.0664:[C11H13O3-H]+;193.0764:[C11H13O3]+ UHFFFAOYSA KGJFFBOOYRBYNK 695.4633840423342 140.0492_603.2;142.0648_207.3;165.0574_98.0;166.0652_107.4;167.0593_207.3;168.0681_452.4;169.075_885.9;192.0664_88.6;193.0764_999.0 9 39 604 604_CNP0191456 0.8633743074729334 0.8574032718311643 InChI=1S/C12H16O3/c1-2-3-4-11-10-7-8(13)5-6-9(10)12(14)15-11/h5-6,8,11,13H,2-4,7H2,1H3 1144.0;448.0;808.0;348.0;1244.0;1404.0;348.0;348.0;448.0;1044.0 2 109.0997:[C]([C])[C][C][C]C([C])=[C];140.0492:[C]1=[C][C]([C][C]=C1C(=O)[O])[O];142.0648:[C]([C]C1=[C]C(=O)O[C]1[C])[O];165.0574:[C]1=[C][C]([C]C2=C1C(=O)O[C]2[C])[O];166.0652:[C]1=[C][C]([C]C2=C1C(=O)O[C]2[C])[O];167.0593:[C]1=[C][C]([C]C2=C1C(=O)O[C]2[C])[O];168.0681:[C]([C])[C][C]1C([C][C][O])=[C]C(=O)O1;169.075:[C]([C])[C][C]1C([C][C][O])=[C]C(=O)O1;192.0664:[C]([C])[C][C]1C=2[C][C]([C]=[C]C2C(=O)O1)[O];193.0764:[C]([C])[C][C]1C=2[C][C]([C]=[C]C2C(=O)O1)[O] 208.109944372 CNP0085940 C12H16O3 109.0997:[C8H12]+H+;140.0492:[C7H6O3+H]+H+;142.0648:[C7H7O3+2H]+H+;165.0574:[C9H9O3]+;166.0652:[C9H9O3]+H+;167.0593:[C9H9O3+H]+H+;168.0681:[C9H11O3]+H+;169.075:[C9H11O3+H]+H+;192.0664:[C11H13O3-H]+;193.0764:[C11H13O3]+ UHFFFAOYSA KJURTCMSBATNFW 687.1548929044899 109.0997_118.7;140.0492_603.2;142.0648_207.3;165.0574_98.0;166.0652_107.4;167.0593_207.3;168.0681_452.4;169.075_885.9;192.0664_88.6;193.0764_999.0 10 39 604 604_CNP0085940 0.8995959571298701 0.8538814412337 InChI=1S/C12H16O3/c1-4-5-8(2)11-7-6-10(9(3)13)12(14)15-11/h5-7,9,13H,4H2,1-3H3 1508.0;448.0;348.0;348.0;1936.0;1072.0;696.0;612.0;612.0;712.0 2 109.0997:[C]([C])[C]=C([C])[c][c][c];140.0492:[c]1[c]c([C]([C])[O])c(=O)o[c]1;142.0648:[C]([C])[c]oc([c][C]([C])[O])=O;165.0574:[c]1[c]c([C]([C])[O])c(=O)oc1[C]=[C];166.0652:[c]1[c]c([C]([C])[O])c(=O)oc1[C][C];167.0593:[c]1[c]c([C]([C])[O])c(=O)oc1[C][C];168.0681:[c]1[c]c([C]([C])[O])c(=O)oc1[C][C];169.075:C([C])(=[C])c([c])oc([c][C]([C])[O])=O;192.0664:[C]([C])=C([C])c1[c][c]c([C]([C])[O])c(=O)o1;193.0764:[C]([C])=C([C])c1[c][c]c([C]([C])[O])c(=O)o1 208.109944372 CNP0071837 C12H16O3 109.0997:[C8H11+H]+H+;140.0492:[C7H7O3]+H+;142.0648:[C7H8O3+H]+H+;165.0574:[C9H8O3]+H+;166.0652:[C9H10O3]+;167.0593:[C9H10O3]+H+;168.0681:[C9H10O3+H]+H+;169.075:[C9H10O3+2H]+H+;192.0664:[C11H13O3-H]+;193.0764:[C11H13O3]+ UHFFFAOYSA VSEOEXSPCMUHTQ 684.3323667880921 109.0997_118.7;140.0492_603.2;142.0648_207.3;165.0574_98.0;166.0652_107.4;167.0593_207.3;168.0681_452.4;169.075_885.9;192.0664_88.6;193.0764_999.0 10 39 604 604_CNP0071837 0.8550071174915208 0.8504046840527043 InChI=1S/C12H16O3/c1-3-15-12(14)8-11(13)10-7-5-4-6-9(10)2/h4-7,11,13H,3,8H2,1-2H3 1224.0;448.0;1572.0;348.0;1224.0;908.0;348.0;708.0;808.0;908.0;1224.0 2 115.054:[c]1[c][c]c([C])c([c]1)[C][C];117.0575:[C]([C])OC([C][C][O])=O;140.0492:[c]([c])[c][C]([C]C(=O)O[C])[O];142.0648:[C]([C])OC([C][C]([c][c])[O])=O;165.0574:[c]1[c][c][c]c([c]1)[C]([C]C(=O)[O])[O];166.0652:[c]1[c][c][c]c([c]1)[C]([C]C(=O)[O])[O];167.0593:[c]1[c][c][c]c([c]1)[C]([C]C(=O)[O])[O];168.0681:[C]([C])OC([C][C]([c][c][c][c])[O])=O;169.075:[C]([C])OC([C][C]([c]c([C])[c])[O])=O;192.0664:[c]1[c][c]c([C])c([c]1)[C]([C]C(=O)O[C])[O];193.0764:[c]1[c][c]c([C])c([c]1)[C]([C]C(=O)O[C])[O] 208.109944372 CNP0296270 C12H16O3 115.054:[C9H9-2H]+;117.0575:[C5H9O3]+;140.0492:[C7H8O3]+;142.0648:[C7H10O3]+;165.0574:[C9H8O3]+H+;166.0652:[C9H8O3+H]+H+;167.0593:[C9H8O3+2H]+H+;168.0681:[C9H12O3]+;169.075:[C9H13O3]+;192.0664:[C11H13O3-H]+;193.0764:[C11H13O3]+ UHFFFAOYSA ROEXEQUWIZEEDC 681.545964185196 115.054_961.3;117.0575_81.1;140.0492_603.2;142.0648_207.3;165.0574_98.0;166.0652_107.4;167.0593_207.3;168.0681_452.4;169.075_885.9;192.0664_88.6;193.0764_999.0 11 39 604 604_CNP0296270 0.8550543662585545 0.838498380342203 InChI=1S/C12H16O3/c1-5-6-8(2)10-7-11(14-4)9(3)12(13)15-10/h6-7H,5H2,1-4H3 1508.0;448.0;348.0;348.0;1772.0;696.0;612.0;612.0;712.0 2 140.0492:c1([C])c([c][c]oc1=O)O[C];142.0648:[C]([C])c([c][c]O[C])oc=O;165.0574:[C](=[C])c1[c]c(c([C])c(=O)o1)O[C];166.0652:[C]([C])c1[c]c(c([C])c(=O)o1)O[C];167.0593:[C]([C])c1[c]c(c([C])c(=O)o1)O[C];168.0681:[C]([C])c1[c]c(c([C])c(=O)o1)O[C];169.075:[C]([C])=C([C])c([c][c]O[C])oc=O;192.0664:[C]([C])=C([C])c1[c]c(c([C])c(=O)o1)O[C];193.0764:[C]([C])=C([C])c1[c]c(c([C])c(=O)o1)O[C] 208.109944372 CNP0210139 C12H16O3 140.0492:[C7H7O3]+H+;142.0648:[C7H7O3+2H]+H+;165.0574:[C9H8O3]+H+;166.0652:[C9H10O3]+;167.0593:[C9H10O3]+H+;168.0681:[C9H10O3+H]+H+;169.075:[C9H10O3+2H]+H+;192.0664:[C11H13O3-H]+;193.0764:[C11H13O3]+ UHFFFAOYSA KZSUTXHYJQMHKM 672.0038092624552 140.0492_603.2;142.0648_207.3;165.0574_98.0;166.0652_107.4;167.0593_207.3;168.0681_452.4;169.075_885.9;192.0664_88.6;193.0764_999.0 9 39 604 604_CNP0210139 0.8549112021417838 0.834548690453994 InChI=1S/C12H16O3/c1-2-10(13)6-3-4-7-11-8-5-9-12(14)15-11/h3-7,9-11,13H,2,8H2,1H3 696.0;448.0;1044.0;348.0;1244.0;1268.0;1044.0;1044.0;796.0;696.0 2 109.0997:[C]([C])[C][C]=[C][C]=[C][C];140.0492:[C]([C]=[C][C][O])=[C][C]O[C]=O;142.0648:[C]([C]=[C][C][O])=[C][C]O[C]=O;165.0574:[C]([C]=[C][C][O])=[C][C]OC([C]=[C])=O;166.0652:[C]([C]=[C][C][O])=[C][C]OC([C]=[C])=O;167.0593:[C]([C])[C]([C]=[C][C]=[C][C]O[C]=O)[O];168.0681:[C]([C])[C]([C]=[C][C]=[C][C]O[C]=O)[O];169.075:[C]([C])[C]([C]=[C][C]=[C][C]O[C]=O)[O];192.0664:[C]([C]=[C][C]([C])[O])=[C][C]1[C][C]=[C]C(=O)O1;193.0764:[C]([C]=[C][C]([C])[O])=[C][C]1[C][C]=[C]C(=O)O1 208.109944372 CNP0278823 C12H16O3 109.0997:[C8H10+2H]+H+;140.0492:[C7H7O3]+H+;142.0648:[C7H7O3+2H]+H+;165.0574:[C9H9O3]+;166.0652:[C9H9O3]+H+;167.0593:[C9H12O3-H]+;168.0681:[C9H12O3]+;169.075:[C9H12O3]+H+;192.0664:[C11H13O3-H]+;193.0764:[C11H13O3]+ UHFFFAOYSA BYYWZVWSGWORCW 668.8383807863756 109.0997_118.7;140.0492_603.2;142.0648_207.3;165.0574_98.0;166.0652_107.4;167.0593_207.3;168.0681_452.4;169.075_885.9;192.0664_88.6;193.0764_999.0 10 39 604 604_CNP0278823 0.824605975616215 0.833899383371023 InChI=1S/C12H16O3/c1-7(2)10-6-5-8(3)12(11(10)14)15-9(4)13/h5-7,14H,1-4H3 1224.0;448.0;1224.0;348.0;1324.0;1224.0;348.0;348.0;448.0;1224.0 2 109.0997:[c]([c][c][C])[c][C]([C])[C];140.0492:c([C])([c])c([c][O])OC([C])=O;142.0648:c([C])([c])c([c][O])OC([C])=O;165.0574:[c]1[c]c([C])c(c([c]1)[O])OC([C])=O;166.0652:[c]1[c]c([C])c(c([c]1)[O])OC([C])=O;167.0593:[c]1[c]c([C])c(c([c]1)[O])OC([C])=O;168.0681:[C]([C])([C])c([c])c([c]OC([C])=O)[O];169.075:[C]([C])([C])c([c])c([c]OC([C])=O)[O];192.0664:[c]1[c]c([C])c(c(c1[C][C])[O])OC([C])=O;193.0764:[c]1[c]c([C])c(c(c1[C][C])[O])OC([C])=O 208.109944372 CNP0222629 C12H16O3 109.0997:[C8H12]+H+;140.0492:[C7H8O3]+;142.0648:[C7H8O3+H]+H+;165.0574:[C9H9O3]+;166.0652:[C9H9O3]+H+;167.0593:[C9H9O3+H]+H+;168.0681:[C9H12O3]+;169.075:[C9H12O3]+H+;192.0664:[C11H13O3-H]+;193.0764:[C11H13O3]+ UHFFFAOYSA IBNFOXCGDBXGSV 668.3180019241534 109.0997_118.7;140.0492_603.2;142.0648_207.3;165.0574_98.0;166.0652_107.4;167.0593_207.3;168.0681_452.4;169.075_885.9;192.0664_88.6;193.0764_999.0 10 39 604 604_CNP0222629 0.9292392080058657 0.8317289683507423 InChI=1S/C12H16O3/c1-7(2)10-6-12(15-9(4)13)8(3)5-11(10)14/h5-7,14H,1-4H3 1224.0;448.0;1224.0;348.0;1324.0;1684.0;348.0;348.0;448.0;1224.0 2 109.0997:[C]([C])([C])[c][c][c][c][C];140.0492:c([C])([c][c][O])[c]OC([C])=O;142.0648:c([C])([c][c][O])[c]OC([C])=O;165.0574:c1([C])[c]c([c][c]c1OC([C])=O)[O];166.0652:c1([C])[c]c([c][c]c1OC([C])=O)[O];167.0593:c1([C])[c]c([c][c]c1OC([C])=O)[O];168.0681:[C]([C])([C])c([c][c]OC([C])=O)[c][O];169.075:[C]([C])([C])c([c][c]OC([C])=O)[c][O];192.0664:[C]([C])c1[c]c(c([C])[c]c1[O])OC([C])=O;193.0764:[C]([C])c1[c]c(c([C])[c]c1[O])OC([C])=O 208.109944372 CNP0245370 C12H16O3 109.0997:[C8H11+H]+H+;140.0492:[C7H8O3]+;142.0648:[C7H8O3+H]+H+;165.0574:[C9H9O3]+;166.0652:[C9H9O3]+H+;167.0593:[C9H9O3+H]+H+;168.0681:[C9H12O3]+;169.075:[C9H12O3]+H+;192.0664:[C11H13O3-H]+;193.0764:[C11H13O3]+ UHFFFAOYSA CWCSFUVEQALPSV 666.5785505483334 109.0997_118.7;140.0492_603.2;142.0648_207.3;165.0574_98.0;166.0652_107.4;167.0593_207.3;168.0681_452.4;169.075_885.9;192.0664_88.6;193.0764_999.0 10 39 604 604_CNP0245370 0.9271811291146865 0.8317289683507423 InChI=1S/C12H16O3/c1-7(2)10-6-11(14)8(3)5-12(10)15-9(4)13/h5-7,14H,1-4H3 1224.0;448.0;1224.0;348.0;1324.0;1684.0;348.0;348.0;448.0;1224.0 2 109.0997:[C]([C])([C])[c][c][c][c][C];140.0492:c([C])([c][c]OC([C])=O)[c][O];142.0648:c([C])([c][c]OC([C])=O)[c][O];165.0574:c1([C])[c]c([c][c]c1[O])OC([C])=O;166.0652:c1([C])[c]c([c][c]c1[O])OC([C])=O;167.0593:c1([C])[c]c([c][c]c1[O])OC([C])=O;168.0681:[C]([C])([C])c([c][c][O])[c]OC([C])=O;169.075:[C]([C])([C])c([c][c][O])[c]OC([C])=O;192.0664:[C]([C])c1[c]c(c([C])[c]c1OC([C])=O)[O];193.0764:[C]([C])c1[c]c(c([C])[c]c1OC([C])=O)[O] 208.109944372 CNP0340243 C12H16O3 109.0997:[C8H11+H]+H+;140.0492:[C7H8O3]+;142.0648:[C7H8O3+H]+H+;165.0574:[C9H9O3]+;166.0652:[C9H9O3]+H+;167.0593:[C9H9O3+H]+H+;168.0681:[C9H12O3]+;169.075:[C9H12O3]+H+;192.0664:[C11H13O3-H]+;193.0764:[C11H13O3]+ UHFFFAOYSA GVKOUUKWAMUVSI 666.5785505483334 109.0997_118.7;140.0492_603.2;142.0648_207.3;165.0574_98.0;166.0652_107.4;167.0593_207.3;168.0681_452.4;169.075_885.9;192.0664_88.6;193.0764_999.0 10 39 604 604_CNP0340243 0.9242858846819361 0.8297262915000075 InChI=1S/C12H16O3/c1-6-5-8(15-7(2)13)10-11(14)9(6)12(10,3)4/h5,8-10H,1-4H3 696.0;448.0;1656.0;348.0;1856.0;1392.0;796.0;696.0;696.0;696.0 2 109.0997:C([C])(=[C])[C]C([C])([C])[C];140.0492:C([C])(=O)O[C]([C])[C]C([C])=O;142.0648:C([C])(=O)O[C]([C])[C]C([C])=O;165.0574:C1([C])=[C][C]([C]C([C]1)=O)OC([C])=O;166.0652:C1([C])=[C][C]([C]C([C]1)=O)OC([C])=O;167.0593:C1([C])=[C][C]([C]C([C]1)=O)OC([C])=O;168.0681:C([C])(=O)O[C][C]1C([C]C1([C])[C])=O;169.075:C([C])(=O)O[C][C]1C([C]C1([C])[C])=O;192.0664:[C]1=[C][C]([C]2C([C]1C2([C])[C])=O)OC([C])=O;193.0764:[C]1=[C][C]([C]2C([C]1C2([C])[C])=O)OC([C])=O 208.109944372 CNP0107815 C12H16O3 109.0997:[C8H12]+H+;140.0492:[C7H7O3]+H+;142.0648:[C7H7O3+2H]+H+;165.0574:[C9H10O3-H]+;166.0652:[C9H10O3]+;167.0593:[C9H10O3]+H+;168.0681:[C9H12O3]+;169.075:[C9H12O3]+H+;192.0664:[C11H13O3-H]+;193.0764:[C11H13O3]+ UHFFFAOYSA KGXJGLWCNAGVOS 664.9735307844714 109.0997_118.7;140.0492_603.2;142.0648_207.3;165.0574_98.0;166.0652_107.4;167.0593_207.3;168.0681_452.4;169.075_885.9;192.0664_88.6;193.0764_999.0 10 39 604 604_CNP0107815 0.8730866440580196 0.8276840876823566 InChI=1S/C12H16O3/c1-4-5-12-8(3)7(2)11(14)9(12)6-10(13)15-12/h9H,4-6H2,1-3H3 1508.0;448.0;1044.0;348.0;1244.0;1404.0;348.0;348.0;448.0;1244.0 2 109.0997:[C]([C])[C][C]C([C])=[C][C];140.0492:[C]([C])[C]1[C]([C]C(=O)O1)[C]=O;142.0648:[C]([C])[C]1[C]([C]C(=O)O1)[C]=O;165.0574:C1([C])=C([C])[C]2[C]([C]C(=O)O2)C1=O;166.0652:C1([C])=C([C])[C]2[C]([C]C(=O)O2)C1=O;167.0593:C1([C])=C([C])[C]2[C]([C]C(=O)O2)C1=O;168.0681:C1([C])=C([C])C([C])([C]C1=O)O[C]=O;169.075:[C]([C])C1([C][C])[C]([C]C(=O)O1)[C]=O;192.0664:[C]([C])C12C([C])=C([C])C([C]2[C]C(=O)O1)=O;193.0764:[C]([C])C12C([C])=C([C])C([C]2[C]C(=O)O1)=O 208.109944372 CNP0122661 C12H16O3 109.0997:[C8H13]+;140.0492:[C7H7O3]+H+;142.0648:[C7H7O3+2H]+H+;165.0574:[C9H9O3]+;166.0652:[C9H9O3]+H+;167.0593:[C9H9O3+H]+H+;168.0681:[C9H9O3+2H]+H+;169.075:[C9H10O3+2H]+H+;192.0664:[C11H13O3-H]+;193.0764:[C11H13O3]+ UHFFFAOYSA QKLQQLIQCZVCLR 663.336832638207 109.0997_118.7;140.0492_603.2;142.0648_207.3;165.0574_98.0;166.0652_107.4;167.0593_207.3;168.0681_452.4;169.075_885.9;192.0664_88.6;193.0764_999.0 10 39 604 604_CNP0122661 0.8780502772894161 0.8268907318600296 InChI=1S/C12H16O3/c1-2-6-12(14)15-9-11(13)10-7-4-3-5-8-10/h3-5,7-8,11,13H,2,6,9H2,1H3 1224.0;448.0;1572.0;348.0;1324.0;696.0;348.0;348.0;448.0;1324.0 2 117.0575:[C]([C])C(=O)O[C][C][O];140.0492:c([c])([c])[C]([C]OC([C])=O)[O];142.0648:[C]([C])[C]C(=O)O[C][C]([c])[O];165.0574:[c]1[c][c][c]c([c]1)[C]([C]O[C]=O)[O];166.0652:[c]1[c][c][c]c([c]1)[C]([C]O[C]=O)[O];167.0593:[c]1[c][c][c]c([c]1)[C]([C]O[C]=O)[O];168.0681:[C]([C])[C]C(=O)O[C][C]([c][c][c])[O];169.075:[C]([C])[C]C(=O)O[C][C]([c][c][c])[O];192.0664:[c]1[c][c][c]c([c]1)[C]([C]OC([C][C])=O)[O];193.0764:[c]1[c][c][c]c([c]1)[C]([C]OC([C][C])=O)[O] 208.109944372 CNP0018655 C12H16O3 117.0575:[C5H8O3]+H+;140.0492:[C7H8O3]+;142.0648:[C7H11O3-H]+;165.0574:[C9H9O3]+;166.0652:[C9H9O3]+H+;167.0593:[C9H9O3+H]+H+;168.0681:[C9H13O3-H]+;169.075:[C9H13O3]+;192.0664:[C11H13O3-H]+;193.0764:[C11H13O3]+ UHFFFAOYSA JJRRVTIPKOPPKI 662.701007755055 117.0575_81.1;140.0492_603.2;142.0648_207.3;165.0574_98.0;166.0652_107.4;167.0593_207.3;168.0681_452.4;169.075_885.9;192.0664_88.6;193.0764_999.0 10 39 604 604_CNP0018655 0.8672976971245807 0.8267428755481855 InChI=1S/C12H16O3/c1-10(2)12(13)15-9-8-14-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3 1224.0;448.0;1572.0;348.0;1324.0;708.0;348.0;348.0;448.0;1324.0 2 117.0575:[C]([C][O])OC([C][C])=O;140.0492:[c]([c])c([c])O[C][C]O[C]=O;142.0648:[C]([C]O[c])OC([C]([C])[C])=O;165.0574:[c]1[c][c][c]c([c]1)O[C][C]O[C]=O;166.0652:[c]1[c][c][c]c([c]1)O[C][C]O[C]=O;167.0593:[c]1[c][c][c]c([c]1)O[C][C]O[C]=O;168.0681:[c]([c])[c]O[C][C]OC([C]([C])[C])=O;169.075:[c]([c])[c]O[C][C]OC([C]([C])[C])=O;192.0664:[c]1[c][c][c]c([c]1)O[C][C]OC([C][C])=O;193.0764:[c]1[c][c][c]c([c]1)O[C][C]OC([C][C])=O 208.109944372 CNP0002509 C12H16O3 117.0575:[C5H8O3]+H+;140.0492:[C7H7O3]+H+;142.0648:[C7H11O3-H]+;165.0574:[C9H9O3]+;166.0652:[C9H9O3]+H+;167.0593:[C9H9O3+H]+H+;168.0681:[C9H13O3-H]+;169.075:[C9H13O3]+;192.0664:[C11H13O3-H]+;193.0764:[C11H13O3]+ UHFFFAOYSA MJTPMXWJHPOWGH 662.5825102038227 117.0575_81.1;140.0492_603.2;142.0648_207.3;165.0574_98.0;166.0652_107.4;167.0593_207.3;168.0681_452.4;169.075_885.9;192.0664_88.6;193.0764_999.0 10 39 604 604_CNP0002509 0.8200091371927534 0.8230345014300204 InChI=1S/C12H16O3/c1-8(2)9-5-6-10(14-3)12(13)11(7-9)15-4/h5-8H,1-4H3 1672.0;448.0;696.0;348.0;796.0;348.0;348.0;448.0;1572.0 2 140.0492:c([c])(c(c([c])O[C])=O)O[C];142.0648:c([c])(c(c([c])O[C])=O)O[C];165.0574:[c]1[c][c][c]c(c(c1O[C])=O)O[C];166.0652:[c]1[c][c][c]c(c(c1O[C])=O)O[C];167.0593:[c]1[c][c][c]c(c(c1O[C])=O)O[C];168.0681:[C]([C])[c][c]c(c([c]O[C])=O)O[C];169.075:[C]([C])[c][c]c(c([c]O[C])=O)O[C];192.0664:[c]1[c]c([c]c(c(c1O[C])=O)O[C])[C][C];193.0764:[c]1[c]c([c]c(c(c1O[C])=O)O[C])[C][C] 208.109944372 CNP0234020 C12H16O3 140.0492:[C7H8O3]+;142.0648:[C7H8O3+H]+H+;165.0574:[C9H9O3]+;166.0652:[C9H9O3]+H+;167.0593:[C9H9O3+H]+H+;168.0681:[C9H11O3]+H+;169.075:[C9H11O3+H]+H+;192.0664:[C11H13O3-H]+;193.0764:[C11H13O3]+ UHFFFAOYSA JPBHGQAHCMRPCG 659.6104811671535 140.0492_603.2;142.0648_207.3;165.0574_98.0;166.0652_107.4;167.0593_207.3;168.0681_452.4;169.075_885.9;192.0664_88.6;193.0764_999.0 9 39 604 604_CNP0234020 0.876903854229703 0.8209726826409227 InChI=1S/C12H16O3/c1-2-5-9(13)12-11(14)8-6-3-4-7-10(8)15-12/h3-4,6-7,9,11-14H,2,5H2,1H3 1224.0;448.0;1572.0;348.0;1572.0;1056.0;348.0;348.0;448.0;1324.0 2 117.0575:[C]([C])[C]([C]([C][O])[O])[O];140.0492:c1([c])[c]O[C]([C]([C])[O])[C]1[O];142.0648:[C]([C])[C]([C]1[C]([c][c]O1)[O])[O];165.0574:[c]1[c][c]c2c([c]1)O[C]([C][O])[C]2[O];166.0652:[c]1[c][c]c2c([c]1)O[C]([C][O])[C]2[O];167.0593:[c]1[c][c]c2c([c]1)O[C]([C][O])[C]2[O];168.0681:[C]([C])[C][C]([C]1[C](c([c])[c]O1)[O])[O];169.075:[C]([C])[C][C]([C]1[C](c([c])[c]O1)[O])[O];192.0664:[c]1[c][c]c2c([c]1)O[C]([C]([C][C])[O])[C]2[O];193.0764:[c]1[c][c]c2c([c]1)O[C]([C]([C][C])[O])[C]2[O] 208.109944372 CNP0192356 C12H16O3 117.0575:[C5H9O3]+;140.0492:[C7H8O3]+;142.0648:[C7H9O3]+H+;165.0574:[C9H9O3]+;166.0652:[C9H9O3]+H+;167.0593:[C9H9O3+H]+H+;168.0681:[C9H13O3-H]+;169.075:[C9H13O3]+;192.0664:[C11H13O3-H]+;193.0764:[C11H13O3]+ UHFFFAOYSA KNPWCQKBHQBQCL 657.958062852741 117.0575_81.1;140.0492_603.2;142.0648_207.3;165.0574_98.0;166.0652_107.4;167.0593_207.3;168.0681_452.4;169.075_885.9;192.0664_88.6;193.0764_999.0 10 39 604 604_CNP0192356 0.8562085521948094 0.8183298216194791 InChI=1S/C12H16O3/c1-9-4-6-11(7-5-9)12(3,14)8-15-10(2)13/h4-7,14H,8H2,1-3H3 1224.0;448.0;1572.0;348.0;1224.0;908.0;348.0;1672.0;1572.0;1324.0;1224.0 2 115.054:[c]1[c]c([C])[c][c]c1[C][C];117.0575:C([C])(=O)O[C][C]([C])[O];140.0492:c([c])([c])C([C])([C]O[C]=O)[O];142.0648:C([C])(=O)O[C]C([C])([c][c])[O];165.0574:[c]([c])c([c][c])C([C])([C]O[C]=O)[O];166.0652:[c]([c])c([c][c])C([C])([C]O[C]=O)[O];167.0593:[c]([c])c([c])C([C])([C]OC([C])=O)[O];168.0681:[c]([c])c([c])C([C])([C]OC([C])=O)[O];169.075:[c]([c])c([c])C([C])([C]OC([C])=O)[O];192.0664:[c]1[c][c][c][c]c1C([C])([C]OC([C])=O)[O];193.0764:[c]1[c][c][c][c]c1C([C])([C]OC([C])=O)[O] 208.109944372 CNP0236641 C12H16O3 115.054:[C9H9-2H]+;117.0575:[C5H9O3]+;140.0492:[C7H8O3]+;142.0648:[C7H10O3]+;165.0574:[C9H10O3-H]+;166.0652:[C9H10O3]+;167.0593:[C9H12O3-H]+;168.0681:[C9H12O3]+;169.075:[C9H12O3]+H+;192.0664:[C11H13O3-H]+;193.0764:[C11H13O3]+ UHFFFAOYSA QRGXNNLNKJPFIX 655.8399756680806 115.054_961.3;117.0575_81.1;140.0492_603.2;142.0648_207.3;165.0574_98.0;166.0652_107.4;167.0593_207.3;168.0681_452.4;169.075_885.9;192.0664_88.6;193.0764_999.0 11 39 604 604_CNP0236641 0.8582006162646467 0.8151270626352619 InChI=1S/C12H16O3/c1-7-5-10(13)9-6-8(7)12(9,2)4-3-11(14)15/h5,8-9H,3-4,6H2,1-2H3,(H,14,15) 696.0;448.0;1492.0;348.0;1392.0;1144.0;1408.0;1308.0;796.0;696.0 2 109.0997:C([C])(=[C])[C]1[C][C][C]1[C];140.0492:[C]([C]C(=O)[O])[C]([C])[C][C]=O;142.0648:[C]([C]C(=O)[O])[C]([C])[C][C]=O;165.0574:[C]([C]C(=O)[O])[C]1[C][C][C]1C([C])=O;166.0652:[C]([C]C(=O)[O])[C]1[C][C][C]1C([C])=O;167.0593:[C]([C]C(=O)[O])C1([C])[C][C][C]1[C]=O;168.0681:[C]([C]C(=O)[O])C1([C])[C][C][C]1[C]=O;169.075:[C]([C]C(=O)[O])C1([C])[C][C][C]1[C]=O;192.0664:[C]([C]C(=O)[O])C1([C])[C]2[C][C]1C([C]=[C]2)=O;193.0764:[C]([C]C(=O)[O])C1([C])[C]2[C][C]1C([C]=[C]2)=O 208.109944372 CNP0072811 C12H16O3 109.0997:[C8H11+H]+H+;140.0492:[C7H9O3-H]+;142.0648:[C7H9O3]+H+;165.0574:[C9H10O3-H]+;166.0652:[C9H10O3]+;167.0593:[C9H12O3-H]+;168.0681:[C9H12O3]+;169.075:[C9H12O3]+H+;192.0664:[C11H13O3-H]+;193.0764:[C11H13O3]+ UHFFFAOYSA ONBITTFKDNJNTM 653.2731654177553 109.0997_118.7;140.0492_603.2;142.0648_207.3;165.0574_98.0;166.0652_107.4;167.0593_207.3;168.0681_452.4;169.075_885.9;192.0664_88.6;193.0764_999.0 10 39 604 604_CNP0072811 0.888210419412785 0.8119170340124351 InChI=1S/C12H16O3/c1-2-7-5-9-8(3-4-11(9)13)10(6-7)12(14)15/h6-9H,2-5H2,1H3,(H,14,15) 1144.0;448.0;960.0;348.0;1592.0;1244.0;796.0;696.0;696.0;796.0 2 109.0997:[C]([C])[C]1[C][C][C][C]=[C]1;140.0492:[C]1[C][C]([C]C1=O)[C]C(=O)[O];142.0648:[C]([C][C]C(=[C])C(=O)[O])[C]=O;165.0574:[C]1[C][C]([C]([C])C1=O)C(=[C])C(=O)[O];166.0652:[C]1[C][C]([C]([C])C1=O)C(=[C])C(=O)[O];167.0593:[C]1[C][C]([C]([C])C1=O)C(=[C])C(=O)[O];168.0681:[C]1[C][C]([C]([C])C1=O)C(=[C])C(=O)[O];169.075:[C]([C])[C]([C][C][C]=O)[C]=[C]C(=O)[O];192.0664:[C]1[C][C]2[C]([C][C]([C])[C]=C2C(=O)[O])C1=O;193.0764:[C]1[C][C]2[C]([C][C]([C])[C]=C2C(=O)[O])C1=O 208.109944372 CNP0276170 C12H16O3 109.0997:[C8H10+2H]+H+;140.0492:[C7H7O3]+H+;142.0648:[C7H7O3+2H]+H+;165.0574:[C9H10O3-H]+;166.0652:[C9H10O3]+;167.0593:[C9H10O3]+H+;168.0681:[C9H10O3+H]+H+;169.075:[C9H11O3+H]+H+;192.0664:[C11H13O3-H]+;193.0764:[C11H13O3]+ UHFFFAOYSA ONMAUQRMJXNSCG 650.7005290084867 109.0997_118.7;140.0492_603.2;142.0648_207.3;165.0574_98.0;166.0652_107.4;167.0593_207.3;168.0681_452.4;169.075_885.9;192.0664_88.6;193.0764_999.0 10 39 604 604_CNP0276170 0.9043245711836422 0.8096455880379946 InChI=1S/C12H16O3/c1-7(2)5-10-6-8(3)11(9(4)13)15-12(10)14/h6-7H,5H2,1-4H3 1224.0;448.0;960.0;348.0;960.0;348.0;348.0;448.0;1224.0 2 109.0997:[C]([C])([C])[C][c][c][c][C];140.0492:c([C])([c])c(C([C])=O)oc=O;165.0574:c1([C])[c]c([C])c(=O)oc1C([C])=O;166.0652:c1([C])[c]c([C])c(=O)oc1C([C])=O;167.0593:c1([C])[c]c([C])c(=O)oc1C([C])=O;168.0681:[C]([C])([C])[C][c]c(=O)o[c]C([C])=O;169.075:[C]([C])([C])[C][c]c(=O)o[c]C([C])=O;192.0664:[C]([C])[C]c1[c]c([C])c(C([C])=O)oc1=O;193.0764:[C]([C])[C]c1[c]c([C])c(C([C])=O)oc1=O 208.109944372 CNP0352046 C12H16O3 109.0997:[C8H13]+;140.0492:[C7H7O3]+H+;165.0574:[C9H9O3]+;166.0652:[C9H9O3]+H+;167.0593:[C9H9O3+H]+H+;168.0681:[C9H12O3]+;169.075:[C9H12O3]+H+;192.0664:[C11H13O3-H]+;193.0764:[C11H13O3]+ UHFFFAOYSA FPUGWADQANRFDU 648.8801076658301 109.0997_118.7;140.0492_603.2;165.0574_98.0;166.0652_107.4;167.0593_207.3;168.0681_452.4;169.075_885.9;192.0664_88.6;193.0764_999.0 9 39 604 604_CNP0352046 0.8013044268035343 0.8088058864507472 InChI=1S/C12H16O3/c1-6(2)5-9(13)10-11(14)7(3)8(4)12(10)15/h6,10H,5H2,1-4H3 1508.0;448.0;1044.0;348.0;1244.0;348.0;348.0;448.0;1408.0 2 140.0492:[C]([C])[C]C([C]([C]=O)[C]=O)=O;142.0648:[C]([C])[C]C([C]([C]=O)[C]=O)=O;165.0574:C1([C])=C([C])C([C](C([C])=O)C1=O)=O;166.0652:C1([C])=C([C])C([C](C([C])=O)C1=O)=O;167.0593:C1([C])=C([C])C([C](C([C])=O)C1=O)=O;168.0681:[C]([C])[C]C([C]([C]=O)C([C][C])=O)=O;169.075:[C]([C])[C]C([C]([C]=O)C([C][C])=O)=O;192.0664:[C]([C])[C]C([C]1C(C([C])=C([C])C1=O)=O)=O;193.0764:[C]([C])[C]C([C]1C(C([C])=C([C])C1=O)=O)=O 208.109944372 CNP0183094 C12H16O3 140.0492:[C7H7O3]+H+;142.0648:[C7H7O3+2H]+H+;165.0574:[C9H9O3]+;166.0652:[C9H9O3]+H+;167.0593:[C9H9O3+H]+H+;168.0681:[C9H10O3+H]+H+;169.075:[C9H10O3+2H]+H+;192.0664:[C11H13O3-H]+;193.0764:[C11H13O3]+ UHFFFAOYSA FCVXRNBJCWRZTA 648.2071395617729 140.0492_603.2;142.0648_207.3;165.0574_98.0;166.0652_107.4;167.0593_207.3;168.0681_452.4;169.075_885.9;192.0664_88.6;193.0764_999.0 9 39 604 604_CNP0183094 0.8331929324441716 0.8073585121648493 InChI=1S/C12H16O3/c1-4-5-10-6-7-11(15-9(2)13)12(8-10)14-3/h6-8H,4-5H2,1-3H3 1672.0;448.0;1224.0;348.0;1324.0;1784.0;348.0;348.0;448.0;1572.0 2 109.0997:[C]([C])[C]c([c][c][c])[c];140.0492:C([C])(=O)Oc([c])c([c])O[C];142.0648:C([C])(=O)Oc([c])c([c])O[C];165.0574:[c]1[c][c][c]c(c1OC([C])=O)O[C];166.0652:[c]1[c][c][c]c(c1OC([C])=O)O[C];167.0593:[c]1[c][c][c]c(c1OC([C])=O)O[C];168.0681:[C]([C])[c][c]c([c]OC([C])=O)O[C];169.075:[C]([C])[c][c]c([c]OC([C])=O)O[C];192.0664:[C]([C])c1[c][c]c(c([c]1)O[C])OC([C])=O;193.0764:[C]([C])c1[c][c]c(c([c]1)O[C])OC([C])=O 208.109944372 CNP0412953 C12H16O3 109.0997:[C8H10+2H]+H+;140.0492:[C7H8O3]+;142.0648:[C7H8O3+H]+H+;165.0574:[C9H9O3]+;166.0652:[C9H9O3]+H+;167.0593:[C9H9O3+H]+H+;168.0681:[C9H11O3]+H+;169.075:[C9H11O3+H]+H+;192.0664:[C11H13O3-H]+;193.0764:[C11H13O3]+ UHFFFAOYSA IXIJPFDYLOLJQN 647.0471599406376 109.0997_118.7;140.0492_603.2;142.0648_207.3;165.0574_98.0;166.0652_107.4;167.0593_207.3;168.0681_452.4;169.075_885.9;192.0664_88.6;193.0764_999.0 10 39 604 604_CNP0412953 0.9277934267627511 0.8071060474675388 InChI=1S/C12H16O3/c1-2-8-3-4-11-10(5-8)12(14)9(6-13)7-15-11/h7-8,13H,2-6H2,1H3 1520.0;448.0;796.0;348.0;1756.0;708.0;796.0;696.0;696.0;796.0 2 109.0997:[C]([C])[C]1[C][C][c][c][C]1;140.0492:c1([C][O])[c]oc([C])[c]c1=O;142.0648:[C]([C])[c]o[c]c([C][O])c=O;165.0574:[C]([C])c1c([C])c(c([C][O])[c]o1)=O;166.0652:[C]([C])c1c([C])c(c([C][O])[c]o1)=O;167.0593:[C]([C])c1c([C])c(c([C][O])[c]o1)=O;168.0681:[C]([C])c1c([C])c(c([C][O])[c]o1)=O;169.075:[C]1[C][C][C]c(c1o)c([c][C][O])=O;192.0664:[C]1[C][C]([C])[C]c2c1o[c]c([C][O])c2=O;193.0764:[C]1[C][C]([C])[C]c2c1o[c]c([C][O])c2=O 208.109944372 CNP0342117 C12H16O3 109.0997:[C8H12]+H+;140.0492:[C7H6O3+H]+H+;142.0648:[C7H8O3+H]+H+;165.0574:[C9H10O3-H]+;166.0652:[C9H10O3]+;167.0593:[C9H10O3]+H+;168.0681:[C9H10O3+H]+H+;169.075:[C9H10O3+2H]+H+;192.0664:[C11H13O3-H]+;193.0764:[C11H13O3]+ UHFFFAOYSA CVHITWPBDVBDIQ 646.8448253359747 109.0997_118.7;140.0492_603.2;142.0648_207.3;165.0574_98.0;166.0652_107.4;167.0593_207.3;168.0681_452.4;169.075_885.9;192.0664_88.6;193.0764_999.0 10 39 604 604_CNP0342117 0.7961881156799993 0.8061531213239783 InChI=1S/C12H16O3/c1-8-4-5-11(12(14)6-8)9(2)7-15-10(3)13/h4-6,9,14H,7H2,1-3H3 1224.0;448.0;1572.0;348.0;1224.0;1684.0;908.0;1672.0;1572.0;1324.0;1224.0 2 109.0997:[c]([c][c][C])[c][C]([C])[C];115.054:[c]1[c]c([C])[c][c]c1[C][C];140.0492:[C]([C]OC([C])=O)c([c])[c][O];142.0648:[C]([C])([C]OC([C])=O)[c][c][O];165.0574:[c]([c])c([C][C]OC([C])=O)c([c])[O];166.0652:[c]([c])c([C][C]OC([C])=O)c([c])[O];167.0593:[C]([C])([C]OC([C])=O)c([c])c([c])[O];168.0681:[C]([C])([C]OC([C])=O)c([c])c([c])[O];169.075:[C]([C])([C]OC([C])=O)c([c])c([c])[O];192.0664:[c]1[c][c][c]c(c1[C]([C])[C]OC([C])=O)[O];193.0764:[c]1[c][c][c]c(c1[C]([C])[C]OC([C])=O)[O] 208.109944372 CNP0134357 C12H16O3 109.0997:[C8H11+H]+H+;115.054:[C9H9-2H]+;140.0492:[C7H8O3]+;142.0648:[C7H10O3]+;165.0574:[C9H10O3-H]+;166.0652:[C9H10O3]+;167.0593:[C9H12O3-H]+;168.0681:[C9H12O3]+;169.075:[C9H12O3]+H+;192.0664:[C11H13O3-H]+;193.0764:[C11H13O3]+ UHFFFAOYSA FUTSRKUYVFCLHC 646.0811148584935 109.0997_118.7;115.054_961.3;140.0492_603.2;142.0648_207.3;165.0574_98.0;166.0652_107.4;167.0593_207.3;168.0681_452.4;169.075_885.9;192.0664_88.6;193.0764_999.0 11 39 604 604_CNP0134357 0.8611506644049504 0.8057834764145178 InChI=1S/C12H16O3/c1-2-3-6-9-15-12(14)10-7-4-5-8-11(10)13/h4-5,7-8,13H,2-3,6,9H2,1H3 1224.0;448.0;1572.0;348.0;1572.0;348.0;348.0;448.0;1324.0 2 140.0492:[C]([C])[C]OC(c([c])[c][O])=O;142.0648:[C]([C])[C][C]OC([c][c][O])=O;165.0574:[c]1[c][c]c(c([c]1)[O])C(=O)O[C][C];166.0652:[c]1[c][c]c(c([c]1)[O])C(=O)O[C][C];167.0593:[c]1[c][c]c(c([c]1)[O])C(=O)O[C][C];168.0681:[C]([C])[C][C][C]OC(c([c])[c][O])=O;169.075:[C]([C])[C][C][C]OC(c([c])[c][O])=O;192.0664:[C]([C])[C][C]OC(c1[c][c][c][c]c1[O])=O;193.0764:[C]([C])[C][C]OC(c1[c][c][c][c]c1[O])=O 208.109944372 CNP0241972 C12H16O3 140.0492:[C7H8O3]+;142.0648:[C7H9O3]+H+;165.0574:[C9H9O3]+;166.0652:[C9H9O3]+H+;167.0593:[C9H9O3+H]+H+;168.0681:[C9H13O3-H]+;169.075:[C9H13O3]+;192.0664:[C11H13O3-H]+;193.0764:[C11H13O3]+ UHFFFAOYSA RANVDUNFZBMTBK 645.7848676705972 140.0492_603.2;142.0648_207.3;165.0574_98.0;166.0652_107.4;167.0593_207.3;168.0681_452.4;169.075_885.9;192.0664_88.6;193.0764_999.0 9 39 604 604_CNP0241972 0.8522279781115332 0.8057834764145178 InChI=1S/C12H16O3/c1-9(2)7-8-15-12(14)10-5-3-4-6-11(10)13/h3-6,9,13H,7-8H2,1-2H3 1224.0;448.0;1572.0;348.0;1572.0;348.0;348.0;448.0;1324.0 2 140.0492:[c]([c])c([c]C(=O)O[C][C])[O];142.0648:[C]([C][C][C])OC([c][c][O])=O;165.0574:[c]1[c][c]c(c([c]1)[O])C(=O)O[C][C];166.0652:[c]1[c][c]c(c([c]1)[O])C(=O)O[C][C];167.0593:[c]1[c][c]c(c([c]1)[O])C(=O)O[C][C];168.0681:[C]([C][C]([C])[C])OC(c([c])[c][O])=O;169.075:[C]([C][C]([C])[C])OC(c([c])[c][O])=O;192.0664:[c]1[c][c]c(c([c]1)[O])C(=O)O[C][C][C][C];193.0764:[c]1[c][c]c(c([c]1)[O])C(=O)O[C][C][C][C] 208.109944372 CNP0415725 C12H16O3 140.0492:[C7H7O3]+H+;142.0648:[C7H9O3]+H+;165.0574:[C9H9O3]+;166.0652:[C9H9O3]+H+;167.0593:[C9H9O3+H]+H+;168.0681:[C9H13O3-H]+;169.075:[C9H13O3]+;192.0664:[C11H13O3-H]+;193.0764:[C11H13O3]+ UHFFFAOYSA PMGCQNGBLMMXEW 645.7848676705972 140.0492_603.2;142.0648_207.3;165.0574_98.0;166.0652_107.4;167.0593_207.3;168.0681_452.4;169.075_885.9;192.0664_88.6;193.0764_999.0 9 39 604 604_CNP0415725 0.8562272475819329 0.8054639351226439 InChI=1S/C12H16O3/c1-4-10-5-6-11(15-12(10)14)8(2)7-9(3)13/h5-7,9,13H,4H2,1-3H3 1060.0;448.0;1044.0;348.0;960.0;1520.0;696.0;796.0;896.0;960.0 2 109.0997:[C]([C])[c][c][c][c][C][C];140.0492:[C](=[C][C]([C])[O])c([c])oc=O;142.0648:C([C])(=[C][C]([C])[O])[c]oc=O;165.0574:[c]1[c][c]c(=O)oc1[C]=[C][C]([C])[O];166.0652:[c]1[c][c]c(=O)oc1[C]=[C][C]([C])[O];167.0593:[c]1[c][c]c(=O)oc1[C]=[C][C]([C])[O];168.0681:[c]([c])c(C([C])=[C][C]([C])[O])oc=O;169.075:[c]([c])c(C([C])=[C][C]([C])[O])oc=O;192.0664:[c]1[c]c([C])c(=O)oc1C([C])=[C][C]([C])[O];193.0764:[c]1[c]c([C])c(=O)oc1C([C])=[C][C]([C])[O] 208.109944372 CNP0131674 C12H16O3 109.0997:[C8H10+2H]+H+;140.0492:[C7H7O3]+H+;142.0648:[C7H9O3]+H+;165.0574:[C9H8O3]+H+;166.0652:[C9H8O3+H]+H+;167.0593:[C9H8O3+2H]+H+;168.0681:[C9H11O3]+H+;169.075:[C9H11O3+H]+H+;192.0664:[C11H13O3-H]+;193.0764:[C11H13O3]+ UHFFFAOYSA GCFLNLMFXNZUSH 645.5287753865928 109.0997_118.7;140.0492_603.2;142.0648_207.3;165.0574_98.0;166.0652_107.4;167.0593_207.3;168.0681_452.4;169.075_885.9;192.0664_88.6;193.0764_999.0 10 39 604 604_CNP0131674 0.8309729142207278 0.8048893027291443 InChI=1S/C12H16O3/c1-3-4-8-15-12(13)10-6-5-7-11(9-10)14-2/h5-7,9H,3-4,8H2,1-2H3 1224.0;448.0;1572.0;348.0;1672.0;348.0;348.0;448.0;1324.0 2 140.0492:[C]([C])OC([c][c][c]O[C])=O;142.0648:[C]([C])OC([c][c][c]O[C])=O;165.0574:[c]1[c][c]c([c]c1C(=O)O[C])O[C];166.0652:[c]1[c][c]c([c]c1C(=O)O[C])O[C];167.0593:[c]1[c][c]c([c]c1C(=O)O[C])O[C];168.0681:[C]([C])[C][C]OC([c][c][c]O[C])=O;169.075:[C]([C])[C][C]OC([c][c][c]O[C])=O;192.0664:[C]([C])[C]OC(c1[c][c][c]c([c]1)O[C])=O;193.0764:[C]([C])[C]OC(c1[c][c][c]c([c]1)O[C])=O 208.109944372 CNP0094907 C12H16O3 140.0492:[C7H8O3]+;142.0648:[C7H8O3+H]+H+;165.0574:[C9H9O3]+;166.0652:[C9H9O3]+H+;167.0593:[C9H9O3+H]+H+;168.0681:[C9H13O3-H]+;169.075:[C9H13O3]+;192.0664:[C11H13O3-H]+;193.0764:[C11H13O3]+ UHFFFAOYSA BQGRZDUSDFGMHU 645.0682435997576 140.0492_603.2;142.0648_207.3;165.0574_98.0;166.0652_107.4;167.0593_207.3;168.0681_452.4;169.075_885.9;192.0664_88.6;193.0764_999.0 9 39 604 604_CNP0094907 0.8590502741446782 0.8010732511817454 InChI=1S/C12H16O3/c1-9(2)15-11-5-3-4-10(8-11)6-7-12(13)14/h3-5,8-9H,6-7H2,1-2H3,(H,13,14) 1224.0;448.0;1584.0;348.0;1784.0;360.0;360.0;460.0;1324.0 2 140.0492:[C]([C]c([c])[c][c][O])C(=O)[O];142.0648:[C]([C]c([c])[c][c][O])C(=O)[O];165.0574:[c]1[c][c]c([c]c1[C][C]C(=O)[O])[O];166.0652:[c]1[c][c]c([c]c1[C][C]C(=O)[O])[O];167.0593:[c]1[c][c]c([c]c1[C][C]C(=O)[O])[O];168.0681:[C]([C][c][c][c]O[C]([C])[C])C(=O)[O];169.075:[C]([C][c][c][c]O[C]([C])[C])C(=O)[O];192.0664:[c]1[c][c]c([c]c1[C][C]C(=O)[O])O[C][C];193.0764:[c]1[c][c]c([c]c1[C][C]C(=O)[O])O[C][C] 208.109944372 CNP0398655 C12H16O3 140.0492:[C7H7O3]+H+;142.0648:[C7H7O3+2H]+H+;165.0574:[C9H9O3]+;166.0652:[C9H9O3]+H+;167.0593:[C9H9O3+H]+H+;168.0681:[C9H13O3-H]+;169.075:[C9H13O3]+;192.0664:[C11H13O3-H]+;193.0764:[C11H13O3]+ UHFFFAOYSA QXOWDBUIALLDFJ 642.0099178637588 140.0492_603.2;142.0648_207.3;165.0574_98.0;166.0652_107.4;167.0593_207.3;168.0681_452.4;169.075_885.9;192.0664_88.6;193.0764_999.0 9 39 604 604_CNP0398655 0.9228193370408392 0.7989652708528189 InChI=1S/C12H16O3/c1-2-3-8-4-7-11(15-8)12-9(13)5-6-10(12)14/h8H,2-7H2,1H3 1592.0;448.0;808.0;348.0;1416.0;348.0;348.0;448.0;1244.0 2 109.0997:[C]([C])[C][C][C][C][C]=[C];140.0492:[C]1[C]C(C(C1=O)=C([C])[O])=O;165.0574:[C]1[C]C(C(C1=O)=C2[C][C][C]O2)=O;166.0652:[C]1[C]C(C(C1=O)=C2[C][C][C]O2)=O;167.0593:[C]1[C]C(C(C1=O)=C2[C][C][C]O2)=O;168.0681:[C]([C])[C]O[C]=C1C([C][C]C1=O)=O;169.075:[C]([C])[C][C]OC([C])=C([C]=O)[C]=O;192.0664:[C]([C])[C]1[C][C]C(=C2C([C][C]C2=O)=O)O1;193.0764:[C]([C])[C]1[C][C]C(=C2C([C][C]C2=O)=O)O1 208.109944372 CNP0228188 C12H16O3 109.0997:[C8H12]+H+;140.0492:[C7H6O3+H]+H+;165.0574:[C9H9O3]+;166.0652:[C9H9O3]+H+;167.0593:[C9H9O3+H]+H+;168.0681:[C9H9O3+2H]+H+;169.075:[C9H10O3+2H]+H+;192.0664:[C11H13O3-H]+;193.0764:[C11H13O3]+ UHFFFAOYSA AFHDYMGMZUYZQT 640.3205039732861 109.0997_118.7;140.0492_603.2;165.0574_98.0;166.0652_107.4;167.0593_207.3;168.0681_452.4;169.075_885.9;192.0664_88.6;193.0764_999.0 9 39 604 604_CNP0228188 0.8496696026281632 0.7955567138386161 InChI=1S/C12H16O3/c1-3-4-5-6-9-7-10(13)8-11(15-2)12(9)14/h7-8H,3-6H2,1-2H3 1508.0;448.0;1408.0;348.0;1439.0;348.0;908.0;348.0;448.0;1408.0 2 109.0997:[C]([C])[C][C][C]C(=[C])[C];119.9738:[C]1=[C]C([C]=C(C1=O)[O])=O;140.0492:[C]([C])C(C(=[C][C]=O)O[C])=O;165.0574:[C]([C])C1=[C]C([C]=C(C1=O)O[C])=O;166.0652:[C]([C])C1=[C]C([C]=C(C1=O)O[C])=O;167.0593:[C]([C])C1=[C]C([C]=C(C1=O)O[C])=O;168.0681:[C]([C])[C][C]C(C(=[C][C]=O)O[C])=O;169.075:[C]([C])[C][C]C(C(=[C][C]=O)O[C])=O;192.0664:[C]([C])[C][C]C1=[C]C([C]=C(C1=O)O[C])=O;193.0764:[C]([C])[C][C]C1=[C]C([C]=C(C1=O)O[C])=O 208.109944372 CNP0193014 C12H16O3 109.0997:[C8H12]+H+;119.9738:[C6H2O3-2H]+;140.0492:[C7H6O3+H]+H+;165.0574:[C9H9O3]+;166.0652:[C9H9O3]+H+;167.0593:[C9H9O3+H]+H+;168.0681:[C9H10O3+H]+H+;169.075:[C9H10O3+2H]+H+;192.0664:[C11H13O3-H]+;193.0764:[C11H13O3]+ UHFFFAOYSA WLWIMKWZMGJRBS 637.5887595223336 109.0997_118.7;119.9738_75.4;140.0492_603.2;165.0574_98.0;166.0652_107.4;167.0593_207.3;168.0681_452.4;169.075_885.9;192.0664_88.6;193.0764_999.0 10 39 604 604_CNP0193014 0.8482002099707379 0.7947408118175323 InChI=1S/C12H16O3/c1-7-5-11-10(4-3-9(7)6-13)8(2)12(14)15-11/h3,6-8,10-11H,4-5H2,1-2H3 1144.0;448.0;1656.0;348.0;1756.0;1156.0;796.0;696.0;696.0;796.0 2 109.0997:[C]1[C]=[C][C]([C])[C][C][C]1;140.0492:[C]([C])([C][C]O[C]=O)[C][C]=O;142.0648:[C]([C])([C][C]O[C]=O)[C][C]=O;165.0574:[C]([C]=[C][C]=O)[C]1[C]([C])C(=O)O[C]1;166.0652:[C]([C]=[C][C]=O)[C]1[C]([C])C(=O)O[C]1;167.0593:[C]([C]=[C][C]=O)[C]1[C]([C])C(=O)O[C]1;168.0681:[C]([C]=[C][C]=O)[C]1[C]([C])C(=O)O[C]1;169.075:[C][C]=C([C]=O)[C]([C])[C][C]O[C]=O;192.0664:[C]1[C]=C([C]=O)[C][C][C]2[C]1[C]([C])C(=O)O2;193.0764:[C]1[C]=C([C]=O)[C][C][C]2[C]1[C]([C])C(=O)O2 208.109944372 CNP0098539 C12H16O3 109.0997:[C8H11+H]+H+;140.0492:[C7H8O3]+;142.0648:[C7H8O3+H]+H+;165.0574:[C9H10O3-H]+;166.0652:[C9H10O3]+;167.0593:[C9H10O3]+H+;168.0681:[C9H10O3+H]+H+;169.075:[C9H11O3+H]+H+;192.0664:[C11H13O3-H]+;193.0764:[C11H13O3]+ UHFFFAOYSA AACLWACKHXOGDA 636.9348652763726 109.0997_118.7;140.0492_603.2;142.0648_207.3;165.0574_98.0;166.0652_107.4;167.0593_207.3;168.0681_452.4;169.075_885.9;192.0664_88.6;193.0764_999.0 10 39 604 604_CNP0098539 0.8659040211877879 0.7947297850910348 InChI=1S/C12H16O3/c1-8(2)12(13)9-5-6-10(14-3)11(7-9)15-4/h5-8H,1-4H3 1672.0;448.0;1572.0;348.0;1772.0;2167.0;348.0;348.0;448.0;1572.0 2 109.0997:[c][c]c([c])[C][C]([C])[C];140.0492:[c]([c]c([c]O[C])O[C])[C]=O;142.0648:[c]([c]c([c]O[C])O[C])[C]=O;165.0574:[c]1[c]c([c]c(c1O[C])O[C])[C]=O;166.0652:[c]1[c]c([c]c(c1O[C])O[C])[C]=O;167.0593:[c]1[c]c([c]c(c1O[C])O[C])[C]=O;168.0681:[C]([C])C([c][c]c([c]O[C])O[C])=O;169.075:[C]([C])C([c][c]c([c]O[C])O[C])=O;192.0664:[c]1[c]c([c]c(c1O[C])O[C])C([C][C])=O;193.0764:[c]1[c]c([c]c(c1O[C])O[C])C([C][C])=O 208.109944372 CNP0078144 C12H16O3 109.0997:[C8H10+2H]+H+;140.0492:[C7H7O3]+H+;142.0648:[C7H7O3+2H]+H+;165.0574:[C9H9O3]+;166.0652:[C9H9O3]+H+;167.0593:[C9H9O3+H]+H+;168.0681:[C9H11O3]+H+;169.075:[C9H11O3+H]+H+;192.0664:[C11H13O3-H]+;193.0764:[C11H13O3]+ UHFFFAOYSA FGVRUUHJVIWSEN 636.9260280473645 109.0997_118.7;140.0492_603.2;142.0648_207.3;165.0574_98.0;166.0652_107.4;167.0593_207.3;168.0681_452.4;169.075_885.9;192.0664_88.6;193.0764_999.0 10 39 604 604_CNP0078144 0.9379942458477669 0.7880756864749963 InChI=1S/C12H16O3/c1-7(2)4-10(14)12-8(3)5-9(13)6-11(12)15/h5-7,13,15H,4H2,1-3H3 1224.0;448.0;1672.0;348.0;1967.0;348.0;348.0;448.0;1224.0 2 109.0997:[C]([C])([C])[C][C][c][c][C];140.0492:c([c])([c]c([c]C([C])=O)[O])[O];165.0574:c1([C])[c]c([c]c(c1C([C])=O)[O])[O];166.0652:c1([C])[c]c([c]c(c1C([C])=O)[O])[O];167.0593:c1([C])[c]c([c]c(c1C([C])=O)[O])[O];168.0681:[C]([C])([C])[C]C([c]c([c][c][O])[O])=O;169.075:[C]([C])([C])[C]C([c]c([c][c][O])[O])=O;192.0664:[C]([C])[C]C(c1c([C])[c]c([c]c1[O])[O])=O;193.0764:[C]([C])[C]C(c1c([C])[c]c([c]c1[O])[O])=O 208.109944372 CNP0115578 C12H16O3 109.0997:[C8H12]+H+;140.0492:[C7H6O3+H]+H+;165.0574:[C9H9O3]+;166.0652:[C9H9O3]+H+;167.0593:[C9H9O3+H]+H+;168.0681:[C9H12O3]+;169.075:[C9H12O3]+H+;192.0664:[C11H13O3-H]+;193.0764:[C11H13O3]+ UHFFFAOYSA NGAJEWUVPCMBSA 631.5931857640426 109.0997_118.7;140.0492_603.2;165.0574_98.0;166.0652_107.4;167.0593_207.3;168.0681_452.4;169.075_885.9;192.0664_88.6;193.0764_999.0 9 39 604 604_CNP0115578 0.8799098035090086 0.7858732214671647 InChI=1S/C12H16O3/c1-7-3-4-9(13)8-5-10(14)11(15)6-12(7,8)2/h5-7,9,13,15H,3-4H2,1-2H3 1656.0;448.0;1244.0;348.0;1408.0;1392.0;796.0;696.0;696.0;796.0 2 109.0997:[C][C][C]([C])[C]([C])[C]=[C];140.0492:C1(=[C]C(C(=[C][C]1)[O])=O)[C][O];142.0648:[C]([C])[C]([C]=[C]C([C][O])=O)[O];165.0574:C1(=[C]C(C(=[C][C]1[C])[O])=O)[C]([C])[O];166.0652:C1(=[C]C(C(=[C][C]1[C])[O])=O)[C]([C])[O];167.0593:C1(=[C]C(C(=[C][C]1[C])[O])=O)[C]([C])[O];168.0681:C1(=[C]C(C(=[C][C]1[C])[O])=O)[C]([C])[O];169.075:[C]([C][C][C])[C]([C]=[C]C([C][O])=O)[O];192.0664:[C]1[C][C]C2([C])[C]=C(C([C]=C2[C]1[O])=O)[O];193.0764:[C]1[C][C]C2([C])[C]=C(C([C]=C2[C]1[O])=O)[O] 208.109944372 CNP0275645 C12H16O3 109.0997:[C8H12]+H+;140.0492:[C7H5O3+2H]+H+;142.0648:[C7H8O3+H]+H+;165.0574:[C9H10O3-H]+;166.0652:[C9H10O3]+;167.0593:[C9H10O3]+H+;168.0681:[C9H10O3+H]+H+;169.075:[C9H12O3]+H+;192.0664:[C11H13O3-H]+;193.0764:[C11H13O3]+ UHFFFAOYSA YYZLPVJGLXFPJT 629.8280483353619 109.0997_118.7;140.0492_603.2;142.0648_207.3;165.0574_98.0;166.0652_107.4;167.0593_207.3;168.0681_452.4;169.075_885.9;192.0664_88.6;193.0764_999.0 10 39 604 604_CNP0275645 0.8277530506886316 0.7848824582068876 InChI=1S/C12H16O3/c1-7-5-8(13)6-9-10(14)3-4-11(15)12(7,9)2/h3-4,6-8,11,13,15H,5H2,1-2H3 1144.0;448.0;1392.0;348.0;1592.0;796.0;696.0;696.0;796.0 2 140.0492:[C](=[C]C([C]=[C][C][O])=O)[C][O];142.0648:[C](=[C]C([C]=[C][C][O])=O)[C][O];165.0574:[C]1=[C]C(C(=[C][C][O])[C]([C])[C]1[O])=O;166.0652:[C]1=[C]C(C(=[C][C][O])[C]([C])[C]1[O])=O;167.0593:[C]1=[C]C(C(=[C][C][O])[C]([C])[C]1[O])=O;168.0681:[C]1=[C]C(C(=[C][C][O])[C]([C])[C]1[O])=O;169.075:[C]1[C][C]([C]=C([C]=O)C1([C])[C][O])[O];192.0664:[C]1=[C]C(C2=[C][C]([C][C]C2([C])[C]1[O])[O])=O;193.0764:[C]1=[C]C(C2=[C][C]([C][C]C2([C])[C]1[O])[O])=O 208.109944372 CNP0080116 C12H16O3 140.0492:[C7H7O3]+H+;142.0648:[C7H7O3+2H]+H+;165.0574:[C9H10O3-H]+;166.0652:[C9H10O3]+;167.0593:[C9H10O3]+H+;168.0681:[C9H10O3+H]+H+;169.075:[C9H11O3+H]+H+;192.0664:[C11H13O3-H]+;193.0764:[C11H13O3]+ UHFFFAOYSA MPVZRKBKGSHLGP 629.0340137843211 140.0492_603.2;142.0648_207.3;165.0574_98.0;166.0652_107.4;167.0593_207.3;168.0681_452.4;169.075_885.9;192.0664_88.6;193.0764_999.0 9 39 604 604_CNP0080116 0.8712478519490015 0.7828133106546631 InChI=1S/C12H16O3/c1-3-4-12(13)15-9-10-5-7-11(14-2)8-6-10/h5-8H,3-4,9H2,1-2H3 1672.0;448.0;1572.0;348.0;1772.0;348.0;348.0;448.0;1572.0 2 140.0492:[c]([c][c][C]O[C]=O)[c]O[C];142.0648:[c]([c][c][C]O[C]=O)[c]O[C];165.0574:[c]1[c]c([c][c]c1O[C])[C]O[C]=O;166.0652:[c]1[c]c([c][c]c1O[C])[C]O[C]=O;167.0593:[c]1[c]c([c][c]c1O[C])[C]O[C]=O;168.0681:[C]([C])C(=O)O[C][c][c][c][c]O[C];169.075:[C]([C])C(=O)O[C][c][c][c][c]O[C];192.0664:[C]([C])C(=O)O[C]c1[c][c]c([c][c]1)O[C];193.0764:[C]([C])C(=O)O[C]c1[c][c]c([c][c]1)O[C] 208.109944372 CNP0281073 C12H16O3 140.0492:[C7H7O3]+H+;142.0648:[C7H7O3+2H]+H+;165.0574:[C9H9O3]+;166.0652:[C9H9O3]+H+;167.0593:[C9H9O3+H]+H+;168.0681:[C9H11O3]+H+;169.075:[C9H11O3+H]+H+;192.0664:[C11H13O3-H]+;193.0764:[C11H13O3]+ UHFFFAOYSA MEPOOZLETHNMSR 627.3757219263769 140.0492_603.2;142.0648_207.3;165.0574_98.0;166.0652_107.4;167.0593_207.3;168.0681_452.4;169.075_885.9;192.0664_88.6;193.0764_999.0 9 39 604 604_CNP0281073 0.8449327663551046 0.7729115888752622 InChI=1S/C12H16O3/c1-5-9(6-2)11-7-10(14-4)8(3)12(13)15-11/h5,7H,6H2,1-4H3 1508.0;448.0;348.0;348.0;696.0;796.0;896.0;1160.0 2 140.0492:c1([C])c([c][c]oc1=O)O[C];165.0574:c1([C])c([c]c([C]=[C])oc1=O)O[C];166.0652:c1([C])c([c]c([C]=[C])oc1=O)O[C];167.0593:c1([C])c([c]c([C]=[C])oc1=O)O[C];168.0681:c1([C])c([c]c([C][C])oc1=O)O[C];169.075:[C]([C])C(=[C])c([c][c]O[C])oc=O;192.0664:[C]([C])C(=[C])c1[c]c(c([C])c(=O)o1)O[C];193.0764:[C]([C])C(=[C])c1[c]c(c([C])c(=O)o1)O[C] 208.109944372 CNP0357342 C12H16O3 140.0492:[C7H7O3]+H+;165.0574:[C9H8O3]+H+;166.0652:[C9H8O3+H]+H+;167.0593:[C9H8O3+2H]+H+;168.0681:[C9H9O3+2H]+H+;169.075:[C9H10O3+2H]+H+;192.0664:[C11H13O3-H]+;193.0764:[C11H13O3]+ UHFFFAOYSA WOFOASAKJXKYLB 619.4401135698064 140.0492_603.2;165.0574_98.0;166.0652_107.4;167.0593_207.3;168.0681_452.4;169.075_885.9;192.0664_88.6;193.0764_999.0 8 39 604 604_CNP0357342 0.8196253755699343 0.7720906225774239 InChI=1S/C12H16O3/c1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13/h2-4,9-10H,1,5-8H2,(H,14,15) 612.0;448.0;712.0;348.0;1144.0;1244.0;1144.0;712.0;612.0 2 109.0997:[C](=[C])[C]=[C][C][C][C][C];140.0492:[C]1[C][C]([C]C(=O)[O])[C]C1=O;142.0648:[C]1[C][C]([C]C(=O)[O])[C]C1=O;165.0574:[C](=[C])[C][C]([C][C]C(=O)[O])C([C])=O;166.0652:[C](=[C])[C][C]([C][C]C(=O)[O])C([C])=O;167.0593:[C]([C])[C]1[C]([C][C]C1=O)[C]C(=O)[O];168.0681:[C]([C])[C]1[C]([C][C]C1=O)[C]C(=O)[O];169.075:[C]([C])[C]1[C]([C][C]C1=O)[C]C(=O)[O];193.0764:[C]([C])=[C][C][C]1[C]([C][C]C1=O)[C]C(=O)[O] 208.109944372 CNP0337423 C12H16O3 109.0997:[C8H11+H]+H+;140.0492:[C7H9O3-H]+;142.0648:[C7H9O3]+H+;165.0574:[C9H11O3-2H]+;166.0652:[C9H11O3-H]+;167.0593:[C9H12O3-H]+;168.0681:[C9H12O3]+;169.075:[C9H12O3]+H+;193.0764:[C11H14O3-H]+ UHFFFAOYSA GZTJZQTVWWHUNH 618.782160623972 109.0997_118.7;140.0492_603.2;142.0648_207.3;165.0574_98.0;166.0652_107.4;167.0593_207.3;168.0681_452.4;169.075_885.9;193.0764_999.0 9 39 604 604_CNP0337423 0.845120243223323 0.7711145656257995 InChI=1S/C12H16O3/c1-3-14-11(12(13)15-4-2)10-8-6-5-7-9-10/h5-9,11H,3-4H2,1-2H3 1224.0;448.0;1584.0;348.0;1324.0;696.0;708.0;808.0;908.0;1324.0 2 117.0575:[C]([C])OC([C]O[C])=O;140.0492:[C]([C])OC([C]([c][c][c])[O])=O;142.0648:[C]([C])O[C]([c])C(=O)O[C][C];165.0574:[c]1[c][c][c]c([c]1)[C](C(=O)[O])O[C];166.0652:[c]1[c][c][c]c([c]1)[C](C(=O)[O])O[C];167.0593:[c]1[c][c][c]c([c]1)[C](C(=O)[O])O[C];168.0681:[C]([C])O[C]([c][c][c])C(=O)O[C][C];169.075:[C]([C])O[C]([c][c][c])C(=O)O[C][C];192.0664:[C]([C])OC([C](c1[c][c][c][c][c]1)O[C])=O;193.0764:[C]([C])OC([C](c1[c][c][c][c][c]1)O[C])=O 208.109944372 CNP0390404 C12H16O3 117.0575:[C5H8O3]+H+;140.0492:[C7H8O3]+;142.0648:[C7H11O3-H]+;165.0574:[C9H8O3]+H+;166.0652:[C9H8O3+H]+H+;167.0593:[C9H8O3+2H]+H+;168.0681:[C9H13O3-H]+;169.075:[C9H13O3]+;192.0664:[C11H13O3-H]+;193.0764:[C11H13O3]+ UHFFFAOYSA PDXJOUJGAZJMKA 617.9999122560253 117.0575_81.1;140.0492_603.2;142.0648_207.3;165.0574_98.0;166.0652_107.4;167.0593_207.3;168.0681_452.4;169.075_885.9;192.0664_88.6;193.0764_999.0 10 39 604 604_CNP0390404 0.8076748798772527 0.7668134703618826 InChI=1S/C12H16O3/c1-7-4-10-8(5-9(7)13)6-11(14)12(2,3)15-10/h4-5,11,13-14H,6H2,1-3H3 1224.0;448.0;1932.0;348.0;2132.0;808.0;708.0;708.0;808.0 2 140.0492:c([c][c][O])([C][C][O])c([c])[O];142.0648:c([c][c][O])([C][C][O])c([c])[O];165.0574:c1([C])[c]c(c([c]c1[O])[C][C][O])[O];166.0652:c1([C])[c]c(c([c]c1[O])[C][C][O])[O];167.0593:c1([C])[c]c(c([c]c1[O])[C][C][O])[O];168.0681:c1([C])[c]c(c([c]c1[O])[C][C][O])[O];169.075:c1([c][c][O])[C][C](C([C])([C])O[c]1)[O];192.0664:[c]1[c]c2c([c]c1[O])[C][C](C([C])([C])O2)[O];193.0764:[c]1[c]c2c([c]c1[O])[C][C](C([C])([C])O2)[O] 208.109944372 CNP0275519 C12H16O3 140.0492:[C7H7O3]+H+;142.0648:[C7H7O3+2H]+H+;165.0574:[C9H10O3-H]+;166.0652:[C9H10O3]+;167.0593:[C9H10O3]+H+;168.0681:[C9H10O3+H]+H+;169.075:[C9H12O3]+H+;192.0664:[C11H13O3-H]+;193.0764:[C11H13O3]+ UHFFFAOYSA XTOWVQLHFKLDOP 614.5528544332383 140.0492_603.2;142.0648_207.3;165.0574_98.0;166.0652_107.4;167.0593_207.3;168.0681_452.4;169.075_885.9;192.0664_88.6;193.0764_999.0 9 39 604 604_CNP0275519 0.855661586298402 0.766127850817123 InChI=1S/C12H16O3/c1-8(2)3-4-12-6-9(7-13)5-10(12)15-11(12)14/h3,6,10,13H,4-5,7H2,1-2H3 448.0;348.0;348.0;1244.0;1404.0;1856.0;712.0;612.0;612.0;712.0 2 109.0997:[C]([C]=C([C])[C])[C][C][C];117.0575:[C]([C][C]O[C]=O)[C][O];140.0492:C=1([C][C]2[C]([C]1)C(=O)O2)[C][O];142.0648:[C](=[C]C1([C])[C]OC1=O)[C][O];165.0574:[C]([C])C12[C]=C([C][C]1OC2=O)[C][O];166.0652:[C]([C])C12[C]=C([C][C]1OC2=O)[C][O];167.0593:[C]([C])C12[C]=C([C][C]1OC2=O)[C][O];168.0681:[C]([C])C12[C]=C([C][C]1OC2=O)[C][O];192.0664:[C]([C]=[C][C])C12[C]=C([C][C]1OC2=O)[C][O];193.0764:[C]([C]=[C][C])C12[C]=C([C][C]1OC2=O)[C][O] 208.109944372 CNP0224266 C12H16O3 109.0997:[C8H12]+H+;117.0575:[C5H6O3+2H]+H+;140.0492:[C7H7O3]+H+;142.0648:[C7H7O3+2H]+H+;165.0574:[C9H10O3-H]+;166.0652:[C9H10O3]+;167.0593:[C9H10O3]+H+;168.0681:[C9H10O3+H]+H+;192.0664:[C11H13O3-H]+;193.0764:[C11H13O3]+ UHFFFAOYSA UGNVBODTSYDQPO 614.0033734126604 109.0997_118.7;117.0575_81.1;140.0492_603.2;142.0648_207.3;165.0574_98.0;166.0652_107.4;167.0593_207.3;168.0681_452.4;192.0664_88.6;193.0764_999.0 10 39 604 604_CNP0224266 0.8221091114325175 0.7639129816978968 InChI=1S/C12H16O3/c1-5-6(2)9-7(3)11(13)8(4)10(9)12(14)15/h6,10H,4-5H2,1-3H3,(H,14,15) 1144.0;448.0;960.0;348.0;1044.0;696.0;796.0;896.0;1044.0 2 109.0997:[C]([C])[C]([C])C(=[C][C])[C];140.0492:[C]([C])C(C(=[C])[C]C(=O)[O])=O;165.0574:C1([C])=C([C])[C](C(=[C])C1=O)C(=O)[O];166.0652:C1([C])=C([C])[C](C(=[C])C1=O)C(=O)[O];167.0593:C1([C])=C([C])[C](C(=[C])C1=O)C(=O)[O];168.0681:[C]([C])([C])C(=C([C])[C]=O)[C]C(=O)[O];169.075:[C]([C])([C])C(=C([C])[C]=O)[C]C(=O)[O];192.0664:[C]([C])([C])C1=C([C])C(C(=[C])[C]1C(=O)[O])=O;193.0764:[C]([C])([C])C1=C([C])C(C(=[C])[C]1C(=O)[O])=O 208.109944372 CNP0431764 C12H16O3 109.0997:[C8H12]+H+;140.0492:[C7H7O3]+H+;165.0574:[C9H8O3]+H+;166.0652:[C9H8O3+H]+H+;167.0593:[C9H8O3+2H]+H+;168.0681:[C9H11O3]+H+;169.075:[C9H11O3+H]+H+;192.0664:[C11H13O3-H]+;193.0764:[C11H13O3]+ UHFFFAOYSA MZCVJQJMKGISLR 612.2282948674516 109.0997_118.7;140.0492_603.2;165.0574_98.0;166.0652_107.4;167.0593_207.3;168.0681_452.4;169.075_885.9;192.0664_88.6;193.0764_999.0 9 39 604 604_CNP0431764 0.8530306175231821 0.763227736465001 InChI=1S/C12H16O3/c1-12(2)7-10(13)9-6-8(14-3)4-5-11(9)15-12/h4-6,10,13H,7H2,1-3H3 1672.0;448.0;1268.0;348.0;2032.0;808.0;708.0;708.0;808.0 2 140.0492:[c]1[c]c([c]c([C][O])c1[O])[O];142.0648:[c]([c]c([C]([C])[O])[c][O])O[C];165.0574:[c]1[c]c([c]c([C]([C])[O])c1[O])O[C];166.0652:[c]1[c]c([c]c([C]([C])[O])c1[O])O[C];167.0593:[c]1[c]c([c]c([C]([C])[O])c1[O])O[C];168.0681:[c]1[c]c([c]c([C]([C])[O])c1[O])O[C];169.075:[c]([c]c1[C]([C][C]([C])O[c]1)[O])O[C];192.0664:[c]1[c]c([c]c2[C]([C][C]([C])Oc12)[O])O[C];193.0764:[c]1[c]c([c]c2[C]([C][C]([C])Oc12)[O])O[C] 208.109944372 CNP0330762 C12H16O3 140.0492:[C7H5O3+2H]+H+;142.0648:[C7H8O3+H]+H+;165.0574:[C9H10O3-H]+;166.0652:[C9H10O3]+;167.0593:[C9H10O3]+H+;168.0681:[C9H10O3+H]+H+;169.075:[C9H11O3+H]+H+;192.0664:[C11H13O3-H]+;193.0764:[C11H13O3]+ UHFFFAOYSA OGDIMNNYYGBSQY 611.6791138343326 140.0492_603.2;142.0648_207.3;165.0574_98.0;166.0652_107.4;167.0593_207.3;168.0681_452.4;169.075_885.9;192.0664_88.6;193.0764_999.0 9 39 604 604_CNP0330762 0.8527160465661926 0.7603506732224726 InChI=1S/C12H16O3/c1-9-4-2-3-5-10(9)6-7-11(13)8-12(14)15/h2-5,11,13H,6-8H2,1H3,(H,14,15) 1224.0;448.0;1672.0;348.0;1224.0;1772.0;348.0;1772.0;1672.0;1324.0;1224.0 2 109.0997:[c]([c])c([C][C])c([C])[c];117.0575:[C]([C])[C]([C]C(=O)[O])[O];140.0492:[C]([C][c][c])[C]([C]C(=O)[O])[O];142.0648:[C]([C][c][c])[C]([C]C(=O)[O])[O];165.0574:[c]([c])c([C][C][C]([C]C(=O)[O])[O])[c];166.0652:[c]([c])c([C][C][C]([C]C(=O)[O])[O])[c];167.0593:[c]([c])[c][c][C][C][C]([C]C(=O)[O])[O];168.0681:[c]([c])[c][c][C][C][C]([C]C(=O)[O])[O];169.075:[C]([C][c]c([C])[c])[C]([C]C(=O)[O])[O];192.0664:[c]1[c][c][c]c([c]1)[C][C][C]([C]C(=O)[O])[O];193.0764:[c]1[c][c][c]c([c]1)[C][C][C]([C]C(=O)[O])[O] 208.109944372 CNP0081058 C12H16O3 109.0997:[C8H10+2H]+H+;117.0575:[C5H9O3]+;140.0492:[C7H9O3-H]+;142.0648:[C7H10O3]+;165.0574:[C9H11O3-2H]+;166.0652:[C9H11O3-H]+;167.0593:[C9H12O3-H]+;168.0681:[C9H12O3]+;169.075:[C9H13O3]+;192.0664:[C11H13O3-H]+;193.0764:[C11H13O3]+ UHFFFAOYSA BRLUQFLACKRURL 609.37332827315 109.0997_118.7;117.0575_81.1;140.0492_603.2;142.0648_207.3;165.0574_98.0;166.0652_107.4;167.0593_207.3;168.0681_452.4;169.075_885.9;192.0664_88.6;193.0764_999.0 11 39 604 604_CNP0081058 0.8331551948208116 0.7591887412192433 InChI=1S/C12H16O3/c1-3-4-5-12(14)9-6-10(13)8-11(7-9)15-2/h6-8,13H,3-5H2,1-2H3 1772.0;448.0;1672.0;348.0;2067.0;348.0;348.0;448.0;1672.0 2 109.0997:[C]([C])[C][C][C]c([c])[c];140.0492:[c]([c]c([c][c][O])O[C])[C]=O;165.0574:c1([c]c([c]c([c]1)O[C])[O])C([C])=O;166.0652:c1([c]c([c]c([c]1)O[C])[O])C([C])=O;167.0593:c1([c]c([c]c([c]1)O[C])[O])C([C])=O;168.0681:[C]([C])C([c][c]c([c][c][O])O[C])=O;169.075:[C]([C])C([c][c]c([c][c][O])O[C])=O;192.0664:[C]([C])[C]C(c1[c]c([c]c([c]1)O[C])[O])=O;193.0764:[C]([C])[C]C(c1[c]c([c]c([c]1)O[C])[O])=O 208.109944372 CNP0190688 C12H16O3 109.0997:[C8H11+H]+H+;140.0492:[C7H6O3+H]+H+;165.0574:[C9H9O3]+;166.0652:[C9H9O3]+H+;167.0593:[C9H9O3+H]+H+;168.0681:[C9H10O3+H]+H+;169.075:[C9H10O3+2H]+H+;192.0664:[C11H13O3-H]+;193.0764:[C11H13O3]+ UHFFFAOYSA POKNVCOSKICLQR 608.4421127209442 109.0997_118.7;140.0492_603.2;165.0574_98.0;166.0652_107.4;167.0593_207.3;168.0681_452.4;169.075_885.9;192.0664_88.6;193.0764_999.0 9 39 604 604_CNP0190688 0.9187228505485067 0.7561084917022547 InChI=1S/C12H16O3/c1-7-4-9-5-11(14-3)8(2)12(13)10(9)6-15-7/h5,7,13H,4,6H2,1-3H3 1772.0;448.0;1684.0;348.0;1584.0;808.0;708.0;708.0;808.0 2 140.0492:c([C])([c]O[C])c([c][C][O])[O];142.0648:c([C])([c]O[C])c([c][C][O])[O];165.0574:c1([C])c([c][c]c([C][O])c1[O])O[C];166.0652:c1([C])c([c][c]c([C][O])c1[O])O[C];167.0593:c1([C])c([c][c]c([C][O])c1[O])O[C];168.0681:c1([C])c([c][c]c([C][O])c1[O])O[C];169.075:[C]1[C]c([c][c]O[C])c([C]O1)[c][O];192.0664:[C]1[C]c2[c]c(c([C])c(c2[C]O1)[O])O[C];193.0764:[C]1[C]c2[c]c(c([C])c(c2[C]O1)[O])O[C] 208.109944372 CNP0342213 C12H16O3 140.0492:[C7H9O3-H]+;142.0648:[C7H9O3]+H+;165.0574:[C9H10O3-H]+;166.0652:[C9H10O3]+;167.0593:[C9H10O3]+H+;168.0681:[C9H10O3+H]+H+;169.075:[C9H10O3+2H]+H+;192.0664:[C11H13O3-H]+;193.0764:[C11H13O3]+ UHFFFAOYSA OQMJILQCXYKZEM 605.9734861172167 140.0492_603.2;142.0648_207.3;165.0574_98.0;166.0652_107.4;167.0593_207.3;168.0681_452.4;169.075_885.9;192.0664_88.6;193.0764_999.0 9 39 604 604_CNP0342213 0.864841891206788 0.755951646927863 InChI=1S/C12H16O3/c1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13/h3-4H,2,5-8H2,1H3,(H,14,15) 448.0;348.0;348.0;1244.0;1144.0;712.0;612.0;612.0;712.0 2 109.0997:[C]([C])[C]=[C][C][C]=[C][C];140.0492:[C]1[C]C([C]C(=O)[O])=[C]C1=O;142.0648:[C]([C]C(=O)[O])=C([C])C([C])=O;165.0574:[C]([C])C1=C([C][C]C1=O)[C]C(=O)[O];166.0652:[C]([C])C1=C([C][C]C1=O)[C]C(=O)[O];167.0593:[C]([C])C1=C([C][C]C1=O)[C]C(=O)[O];168.0681:[C]([C])C1=C([C][C]C1=O)[C]C(=O)[O];192.0664:[C]([C])=[C][C]C1=C([C][C]C1=O)[C]C(=O)[O];193.0764:[C]([C])=[C][C]C1=C([C][C]C1=O)[C]C(=O)[O] 208.109944372 CNP0107902 C12H16O3 109.0997:[C8H11+H]+H+;140.0492:[C7H7O3]+H+;142.0648:[C7H7O3+2H]+H+;165.0574:[C9H10O3-H]+;166.0652:[C9H10O3]+;167.0593:[C9H10O3]+H+;168.0681:[C9H10O3+H]+H+;192.0664:[C11H13O3-H]+;193.0764:[C11H13O3]+ UHFFFAOYSA QAAHGFINENUHAR 605.847784877566 109.0997_118.7;140.0492_603.2;142.0648_207.3;165.0574_98.0;166.0652_107.4;167.0593_207.3;168.0681_452.4;192.0664_88.6;193.0764_999.0 9 39 604 604_CNP0107902 0.8761712741732157 0.7503507063894908 InChI=1S/C12H16O3/c1-8(2)4-5-9-6-10(13)12(14)11(7-9)15-3/h4,6-7,13-14H,5H2,1-3H3 448.0;348.0;348.0;1672.0;1324.0;712.0;612.0;612.0;712.0 2 109.0997:[C]([C]=C([C])[C])c([c])[c];140.0492:[c]1[c]c(c(c([c]1)O[C])[O])[O];142.0648:[c]([C])[c]c(c([c][O])[O])O[C];165.0574:[C]([C])c1[c]c(c(c([c]1)O[C])[O])[O];166.0652:[C]([C])c1[c]c(c(c([c]1)O[C])[O])[O];167.0593:[C]([C])c1[c]c(c(c([c]1)O[C])[O])[O];168.0681:[C]([C])c1[c]c(c(c([c]1)O[C])[O])[O];192.0664:[C]([C]=[C][C])c1[c]c(c(c([c]1)O[C])[O])[O];193.0764:[C]([C]=[C][C])c1[c]c(c(c([c]1)O[C])[O])[O] 208.109944372 CNP0400425 C12H16O3 109.0997:[C8H11+H]+H+;140.0492:[C7H7O3]+H+;142.0648:[C7H8O3+H]+H+;165.0574:[C9H10O3-H]+;166.0652:[C9H10O3]+;167.0593:[C9H10O3]+H+;168.0681:[C9H10O3+H]+H+;192.0664:[C11H13O3-H]+;193.0764:[C11H13O3]+ UHFFFAOYSA BQCQHESFXOXBSX 601.3589826741526 109.0997_118.7;140.0492_603.2;142.0648_207.3;165.0574_98.0;166.0652_107.4;167.0593_207.3;168.0681_452.4;192.0664_88.6;193.0764_999.0 9 39 604 604_CNP0400425 0.9028457394504265 0.7500791513570438 InChI=1S/C12H16O3/c1-2-15-11-7-10(13)12(14)9-6-4-3-5-8(9)11/h3-6,10-14H,2,7H2,1H3 1224.0;448.0;1584.0;348.0;1572.0;1044.0;1056.0;1056.0;1156.0;1256.0 2 117.0575:[C]([C][C]O[C])([C][O])[O];140.0492:c1([c])[c][C]([C]([C][C]1[O])[O])[O];142.0648:[c]1[c][C]([C][C]([C]1[O])[O])O[C];165.0574:[c]1[c][c]c(c([c]1)[C]([C][O])[O])[C][O];166.0652:[c]1[c][c]c(c([c]1)[C]([C][O])[O])[C][O];167.0593:[c]1[c][c]c(c([c]1)[C]([C][O])[O])[C][O];168.0681:[c]1[c][c]c(c([c]1)[C]([C][O])[O])[C][O];169.075:[C]([C])O[C]1[C][C]([C]([c]c1[c])[O])[O];192.0664:[c]1[c][c]c2c([c]1)[C]([C]([C][C]2O[C])[O])[O];193.0764:[c]1[c][c]c2c([c]1)[C]([C]([C][C]2O[C])[O])[O] 208.109944372 CNP0308962 C12H16O3 117.0575:[C5H9O3]+;140.0492:[C7H8O3]+;142.0648:[C7H9O3]+H+;165.0574:[C9H9O3]+;166.0652:[C9H9O3]+H+;167.0593:[C9H9O3+H]+H+;168.0681:[C9H9O3+2H]+H+;169.075:[C9H13O3]+;192.0664:[C11H13O3-H]+;193.0764:[C11H13O3]+ UHFFFAOYSA FULAPGWCXVCLLQ 601.1413483644068 117.0575_81.1;140.0492_603.2;142.0648_207.3;165.0574_98.0;166.0652_107.4;167.0593_207.3;168.0681_452.4;169.075_885.9;192.0664_88.6;193.0764_999.0 10 39 604 604_CNP0308962 0.7870902554361823 0.7428839272243832 InChI=1S/C12H16O3/c1-7-9(13)4-3-8-5-10(14)11(15)6-12(7,8)2/h3-5,7,10-11,14-15H,6H2,1-2H3 1144.0;448.0;1044.0;348.0;1592.0;1044.0;1044.0;1044.0;1044.0 2 109.0997:[C]=[C]C(=[C])[C]([C])[C][C];140.0492:[C](=[C][C]=[C][C]([C][O])[O])[C]=O;165.0574:[C](=[C]C1=[C][C]([C]([C][C]1)[O])[O])[C]=O;166.0652:[C](=[C]C1=[C][C]([C]([C][C]1)[O])[O])[C]=O;167.0593:[C]1=[C][C]([C]([C]C1([C])[C][C]=O)[O])[O];168.0681:[C]1=[C][C]([C]([C]C1([C])[C][C]=O)[O])[O];169.075:[C]1=[C][C]([C]([C]C1([C])[C][C]=O)[O])[O];192.0664:[C]1=[C]C2=[C][C]([C]([C]C2([C])[C]C1=O)[O])[O];193.0764:[C]1=[C]C2=[C][C]([C]([C]C2([C])[C]C1=O)[O])[O] 208.109944372 CNP0357212 C12H16O3 109.0997:[C8H10+2H]+H+;140.0492:[C7H7O3]+H+;165.0574:[C9H9O3]+;166.0652:[C9H9O3]+H+;167.0593:[C9H11O3]+;168.0681:[C9H11O3]+H+;169.075:[C9H11O3+H]+H+;192.0664:[C11H13O3-H]+;193.0764:[C11H13O3]+ UHFFFAOYSA JWUYTXSKGNYNRH 595.3748279524392 109.0997_118.7;140.0492_603.2;165.0574_98.0;166.0652_107.4;167.0593_207.3;168.0681_452.4;169.075_885.9;192.0664_88.6;193.0764_999.0 9 39 604 604_CNP0357212 0.8375248032838438 0.7353291780663821 InChI=1S/C12H16O3/c1-8(2)3-4-10-5-9(7-13)6-11(14)12(10)15/h3,5-6,13-15H,4,7H2,1-2H3 448.0;348.0;348.0;1672.0;712.0;612.0;612.0;712.0 2 140.0492:c1([c][c]c(c([c]1)[O])[O])[C][O];142.0648:[c]([c]c(c([c][C])[O])[O])[C][O];165.0574:[C]([C])c1[c]c([c]c(c1[O])[O])[C][O];166.0652:[C]([C])c1[c]c([c]c(c1[O])[O])[C][O];167.0593:[C]([C])c1[c]c([c]c(c1[O])[O])[C][O];168.0681:[C]([C])c1[c]c([c]c(c1[O])[O])[C][O];192.0664:[C]([C]=[C][C])c1[c]c([c]c(c1[O])[O])[C][O];193.0764:[C]([C]=[C][C])c1[c]c([c]c(c1[O])[O])[C][O] 208.109944372 CNP0187823 C12H16O3 140.0492:[C7H7O3]+H+;142.0648:[C7H8O3+H]+H+;165.0574:[C9H10O3-H]+;166.0652:[C9H10O3]+;167.0593:[C9H10O3]+H+;168.0681:[C9H10O3+H]+H+;192.0664:[C11H13O3-H]+;193.0764:[C11H13O3]+ UHFFFAOYSA IGPVDMRGJYQIFC 589.3201708043513 140.0492_603.2;142.0648_207.3;165.0574_98.0;166.0652_107.4;167.0593_207.3;168.0681_452.4;192.0664_88.6;193.0764_999.0 8 39 604 604_CNP0187823 0.8261277644178093 0.7353291780663821 InChI=1S/C12H16O3/c1-8(2)4-5-9-6-10(13)7-11(15-3)12(9)14/h4,6-7,13-14H,5H2,1-3H3 448.0;348.0;348.0;1672.0;712.0;612.0;612.0;712.0 2 140.0492:[c]1[c]c([c]c(c1[O])O[C])[O];142.0648:[c]([C])c(c([c][c][O])O[C])[O];165.0574:[C]([C])c1[c]c([c]c(c1[O])O[C])[O];166.0652:[C]([C])c1[c]c([c]c(c1[O])O[C])[O];167.0593:[C]([C])c1[c]c([c]c(c1[O])O[C])[O];168.0681:[C]([C])c1[c]c([c]c(c1[O])O[C])[O];192.0664:[C]([C]=[C][C])c1[c]c([c]c(c1[O])O[C])[O];193.0764:[C]([C]=[C][C])c1[c]c([c]c(c1[O])O[C])[O] 208.109944372 CNP0329153 C12H16O3 140.0492:[C7H7O3]+H+;142.0648:[C7H8O3+H]+H+;165.0574:[C9H10O3-H]+;166.0652:[C9H10O3]+;167.0593:[C9H10O3]+H+;168.0681:[C9H10O3+H]+H+;192.0664:[C11H13O3-H]+;193.0764:[C11H13O3]+ UHFFFAOYSA SOEJSSSCVQVNAV 589.3201708043513 140.0492_603.2;142.0648_207.3;165.0574_98.0;166.0652_107.4;167.0593_207.3;168.0681_452.4;192.0664_88.6;193.0764_999.0 8 39 604 604_CNP0329153 0.8886223634739967 0.7296397766868652 InChI=1S/C12H16O3/c1-6-8(3)15-5-9-11(14)4-10(13)7(2)12(6)9/h4,6,8,13-14H,5H2,1-3H3 1572.0;448.0;1256.0;348.0;1572.0;1044.0;1044.0;1144.0;1244.0 2 140.0492:c1([C][O])c([c]c([c][c]1)[O])[O];142.0648:[C]([C])O[C][c]c([c][c][O])[O];165.0574:[C]([C])O[C]c1c([c]c([c][c]1)[O])[O];166.0652:[C]([C])O[C]c1c([c]c([c][c]1)[O])[O];167.0593:[C]([C])O[C]c1c([c]c([c][c]1)[O])[O];168.0681:[C]([C])O[C]c1c([c]c([c][c]1)[O])[O];169.075:[C]([C])[C]([C])O[C][c]c([c][c][O])[O];192.0664:c1([C])c([c]c(c2[C]O[C]([C])[C]c12)[O])[O];193.0764:c1([C])c([c]c(c2[C]O[C]([C])[C]c12)[O])[O] 208.109944372 CNP0219460 C12H16O3 140.0492:[C7H5O3+2H]+H+;142.0648:[C7H9O3]+H+;165.0574:[C9H9O3]+;166.0652:[C9H9O3]+H+;167.0593:[C9H9O3+H]+H+;168.0681:[C9H9O3+2H]+H+;169.075:[C9H13O3]+;192.0664:[C11H13O3-H]+;193.0764:[C11H13O3]+ UHFFFAOYSA NHADDZMCASKINP 584.7604727905065 140.0492_603.2;142.0648_207.3;165.0574_98.0;166.0652_107.4;167.0593_207.3;168.0681_452.4;169.075_885.9;192.0664_88.6;193.0764_999.0 9 39 604 604_CNP0219460 0.8379336860614155 0.7253527635389003 InChI=1S/C12H16O3/c13-11-6-5-9-8-12(14)15-7-3-1-2-4-10(9)11/h1-2,9-10H,3-8H2 696.0;708.0;796.0;808.0;1392.0;1604.0;1492.0;1072.0;796.0;696.0 2 109.0997:[C](=[C][C])[C][C][C][C][C];140.0492:[C]1[C][C]([C]C(=O)[O])[C]C1=O;142.0648:[C]1[C][C]([C]C(=O)[O])[C]C1=O;155.154:[C](=[C][C][C][O])[C][C][C]([C][C])[C];165.0574:[C](=[C])[C][C]([C][C]C(=O)O[C])[C]=O;166.0652:[C]([C])[C]1[C]([C][C]C1=O)[C]C(=O)[O];167.0593:[C]1[C][C]([C]C(=O)O[C][C])[C]C1=O;168.0681:[C]1[C][C]([C]C(=O)O[C][C])[C]C1=O;169.075:[C]1[C][C]([C]C(=O)O[C][C])[C]C1=O;193.0764:[C](=[C])[C][C]1[C]([C][C]C1=O)[C]C(=O)O[C] 208.109944372 CNP0274371 C12H16O3 109.0997:[C8H12]+H+;140.0492:[C7H8O3]+;142.0648:[C7H8O3+H]+H+;155.154:[C10H16O+2H]+H+;165.0574:[C9H10O3-H]+;166.0652:[C9H11O3-H]+;167.0593:[C9H12O3-H]+;168.0681:[C9H12O3]+;169.075:[C9H12O3]+H+;193.0764:[C11H14O3-H]+ UHFFFAOYSA DINQMNROFIPFOH 581.324700899552 109.0997_118.7;140.0492_603.2;142.0648_207.3;155.154_115.0;165.0574_98.0;166.0652_107.4;167.0593_207.3;168.0681_452.4;169.075_885.9;193.0764_999.0 10 39 604 604_CNP0274371 0.8348051696220454 0.7149967608368131 InChI=1S/C12H16O3/c1-4-7(2)12-8(3)10(14)5-11(15)9(12)6-13/h5-7,14-15H,4H2,1-3H3 1772.0;448.0;1224.0;348.0;1572.0;696.0;796.0;896.0;1672.0 2 109.0997:[C]([C])[C]([C])c([c][C])[c];140.0492:[c]([C])c([c]c([c][C]=O)[O])[O];165.0574:c1([C])c([c]c(c([C]=O)c1[C])[O])[O];166.0652:c1([C])c([c]c(c([C]=O)c1[C])[O])[O];167.0593:c1([C])c([c]c(c([C]=O)c1[C])[O])[O];168.0681:[C]([C])([C])[c]c([C]=O)c([c][c][O])[O];169.075:[C]([C])([C])[c]c([C]=O)c([c][c][O])[O];192.0664:[C]([C])([C])c1c([C])c([c]c(c1[C]=O)[O])[O];193.0764:[C]([C])([C])c1c([C])c([c]c(c1[C]=O)[O])[O] 208.109944372 CNP0278112 C12H16O3 109.0997:[C8H12]+H+;140.0492:[C7H7O3]+H+;165.0574:[C9H8O3]+H+;166.0652:[C9H8O3+H]+H+;167.0593:[C9H8O3+2H]+H+;168.0681:[C9H10O3+H]+H+;169.075:[C9H10O3+2H]+H+;192.0664:[C11H13O3-H]+;193.0764:[C11H13O3]+ UHFFFAOYSA FJQJNRSBMDNOON 573.0250149041005 109.0997_118.7;140.0492_603.2;165.0574_98.0;166.0652_107.4;167.0593_207.3;168.0681_452.4;169.075_885.9;192.0664_88.6;193.0764_999.0 9 39 604 604_CNP0278112 0.8366124522326346 0.7097476867655557 InChI=1S/C12H16O3/c1-8-9(2)15-12(14-8)7-10-3-5-11(13)6-4-10/h3-6,8-9,12-13H,7H2,1-2H3 1672.0;448.0;1944.0;348.0;2144.0;1056.0;1056.0;1156.0;1256.0 2 140.0492:[c]([c][c][C][C]([O])[O])c([c])[O];142.0648:[c]([c][c][C][C]([O])[O])c([c])[O];165.0574:[c]1[c]c([c][c]c1[O])[C][C](O[C])[O];166.0652:[c]1[c]c([c][c]c1[O])[C][C](O[C])[O];167.0593:[c]1[c]c([c][c]c1[O])[C][C](O[C])[O];168.0681:[c]1[c]c([c][c]c1[O])[C][C](O[C])[O];169.075:[c]([c][c][C][C]1O[C][C]([C])O1)[c][O];192.0664:[c]1[c]c([c][c]c1[O])[C][C]2O[C][C]([C])O2;193.0764:[c]1[c]c([c][c]c1[O])[C][C]2O[C][C]([C])O2 208.109944372 CNP0120683 C12H16O3 140.0492:[C7H7O3]+H+;142.0648:[C7H7O3+2H]+H+;165.0574:[C9H9O3]+;166.0652:[C9H9O3]+H+;167.0593:[C9H9O3+H]+H+;168.0681:[C9H9O3+2H]+H+;169.075:[C9H11O3+H]+H+;192.0664:[C11H13O3-H]+;193.0764:[C11H13O3]+ UHFFFAOYSA LZNLGTWGIXTYMF 568.818211583209 140.0492_603.2;142.0648_207.3;165.0574_98.0;166.0652_107.4;167.0593_207.3;168.0681_452.4;169.075_885.9;192.0664_88.6;193.0764_999.0 9 39 604 604_CNP0120683 0.7978110732125072 0.7000539268933008 InChI=1S/C12H16O3/c1-15-11-7-4-6-10(9-11)5-2-3-8-12(13)14/h4,6-7,9H,2-3,5,8H2,1H3,(H,13,14) 1224.0;460.0;360.0;1772.0;908.0;1784.0;1684.0;1584.0;1324.0 2 109.0997:[C][C][C]c([c][c][c])[c];115.054:[C][C][C]c1[c][c][c][c][c]1;165.0574:[C]([C][C]c([c])[c][c][O])[C]C(=O)[O];166.0652:[C]([C][C]c([c])[c][c][O])[C]C(=O)[O];167.0593:[C]([C][C]c([c])[c][c][O])[C]C(=O)[O];168.0681:[C]([C][C][c][c][c]O[C])[C]C(=O)[O];169.075:[C]([C][C][c][c][c]O[C])[C]C(=O)[O];192.0664:[C]([C][C]c1[c][c][c]c([c]1)[O])[C]C(=O)[O];193.0764:[C]([C][C]c1[c][c][c]c([c]1)[O])[C]C(=O)[O] 208.109944372 CNP0184870 C12H16O3 109.0997:[C8H10+2H]+H+;115.054:[C9H9-2H]+;165.0574:[C9H11O3-2H]+;166.0652:[C9H11O3-H]+;167.0593:[C9H11O3]+;168.0681:[C9H13O3-H]+;169.075:[C9H13O3]+;192.0664:[C11H13O3-H]+;193.0764:[C11H13O3]+ UHFFFAOYSA VGEQZPKAGFDVHW 561.0492716389574 109.0997_118.7;115.054_961.3;165.0574_98.0;166.0652_107.4;167.0593_207.3;168.0681_452.4;169.075_885.9;192.0664_88.6;193.0764_999.0 9 39 604 604_CNP0184870 0.9002496906074446 0.699740114326851 InChI=1S/C12H16O3/c1-5-10(13-2)9-6-7-11(14-3)12(8-9)15-4/h5-8,10H,1H2,2-4H3 908.0;460.0;360.0;808.0;708.0;708.0;808.0 2 165.0574:[c]1[c]c([c]c(c1O[C])O[C])[C][O];166.0652:[c]1[c]c([c]c(c1O[C])O[C])[C][O];167.0593:[c]1[c]c([c]c(c1O[C])O[C])[C][O];168.0681:[c]1[c]c([c]c(c1O[C])O[C])[C][O];169.075:[c]1[c]c([c]c(c1O[C])O[C])[C][O];192.0664:[C](=[C])[C](c1[c][c]c(c([c]1)O[C])O[C])[O];193.0764:[C](=[C])[C](c1[c][c]c(c([c]1)O[C])O[C])[O] 208.109944372 CNP0177270 C12H16O3 165.0574:[C9H10O3-H]+;166.0652:[C9H10O3]+;167.0593:[C9H10O3]+H+;168.0681:[C9H10O3+H]+H+;169.075:[C9H10O3+2H]+H+;192.0664:[C11H13O3-H]+;193.0764:[C11H13O3]+ UHFFFAOYSA DARGUPSDBIBHDD 560.7977705687197 165.0574_98.0;166.0652_107.4;167.0593_207.3;168.0681_452.4;169.075_885.9;192.0664_88.6;193.0764_999.0 7 39 604 604_CNP0177270 0.8346223656142213 0.6873018698510399 InChI=1S/C12H16O3/c1-6-4-9-7(2)11(13)8(3)12(14)10(9)5-15-6/h6,13-14H,4-5H2,1-3H3 1572.0;448.0;348.0;2044.0;808.0;708.0;708.0;808.0 2 109.0997:[C]([C])[C]c([c][C])[c][C];165.0574:c1([C])[c]c([C][O])c(c([C])c1[O])[O];166.0652:c1([C])[c]c([C][O])c(c([C])c1[O])[O];167.0593:c1([C])[c]c([C][O])c(c([C])c1[O])[O];168.0681:c1([C])[c]c([C][O])c(c([C])c1[O])[O];169.075:[C]([C])([C])O[C][c]c(c([C])[c][O])[O];192.0664:[C]1[C]c2c([C])c(c([C])c(c2[C]O1)[O])[O];193.0764:[C]1[C]c2c([C])c(c([C])c(c2[C]O1)[O])[O] 208.109944372 CNP0215174 C12H16O3 109.0997:[C8H11+H]+H+;165.0574:[C9H10O3-H]+;166.0652:[C9H10O3]+;167.0593:[C9H10O3]+H+;168.0681:[C9H10O3+H]+H+;169.075:[C9H13O3]+;192.0664:[C11H13O3-H]+;193.0764:[C11H13O3]+ UHFFFAOYSA ZXRZTYYXLVSFMP 550.8292985188732 109.0997_118.7;165.0574_98.0;166.0652_107.4;167.0593_207.3;168.0681_452.4;169.075_885.9;192.0664_88.6;193.0764_999.0 8 39 604 604_CNP0215174 0.8213200245977124 0.6873018698510399 InChI=1S/C12H16O3/c1-7-4-9-8(2)11(13)5-12(14-3)10(9)6-15-7/h5,7,13H,4,6H2,1-3H3 1572.0;448.0;348.0;2044.0;808.0;708.0;708.0;808.0 2 109.0997:[C]([C])[C]c([c][C])[c][C];165.0574:c1([C])[c]c([C][O])c([c]c1[O])O[C];166.0652:c1([C])[c]c([C][O])c([c]c1[O])O[C];167.0593:c1([C])[c]c([C][O])c([c]c1[O])O[C];168.0681:c1([C])[c]c([C][O])c([c]c1[O])O[C];169.075:[C]([C])([C])O[C][c]c([c][c][O])O[C];192.0664:[C]1[C]c2c([C])c([c]c(c2[C]O1)O[C])[O];193.0764:[C]1[C]c2c([C])c([c]c(c2[C]O1)O[C])[O] 208.109944372 CNP0245919 C12H16O3 109.0997:[C8H11+H]+H+;165.0574:[C9H10O3-H]+;166.0652:[C9H10O3]+;167.0593:[C9H10O3]+H+;168.0681:[C9H10O3+H]+H+;169.075:[C9H13O3]+;192.0664:[C11H13O3-H]+;193.0764:[C11H13O3]+ UHFFFAOYSA WEOOJHUZRJSUAQ 550.8292985188732 109.0997_118.7;165.0574_98.0;166.0652_107.4;167.0593_207.3;168.0681_452.4;169.075_885.9;192.0664_88.6;193.0764_999.0 8 39 604 604_CNP0245919 0.8280921050026536 0.6870343718102565 InChI=1S/C12H16O3/c1-7-8(2)12(15-5)10(6-13)9(3)11(7)14-4/h6H,1-5H3 1772.0;448.0;1572.0;348.0;1772.0;1672.0;1572.0;1572.0;1672.0 2 140.0492:c([C]=O)([c][c]O[C])[c]O[C];142.0648:c([C]=O)([c][c]O[C])[c]O[C];165.0574:c([C])(c([C]=O)[c]O[C])c([c])O[C];166.0652:c([C])(c([C]=O)[c]O[C])c([c])O[C];167.0593:c([C])(c([C]=O)[c]O[C])c([c])O[C];168.0681:c([C])(c([C]=O)[c]O[C])c([c])O[C];169.075:c([C])(c([C]=O)[c]O[C])c([c])O[C];192.0664:c1([C])[c]c(c([C])c([C]=O)c1O[C])O[C];193.0764:c1([C])[c]c(c([C])c([C]=O)c1O[C])O[C] 208.109944372 CNP0362023 C12H16O3 140.0492:[C7H7O3]+H+;142.0648:[C7H7O3+2H]+H+;165.0574:[C9H10O3-H]+;166.0652:[C9H10O3]+;167.0593:[C9H10O3]+H+;168.0681:[C9H10O3+H]+H+;169.075:[C9H10O3+2H]+H+;192.0664:[C11H13O3-H]+;193.0764:[C11H13O3]+ UHFFFAOYSA OZPXKDPPORMRFL 550.6149156332398 140.0492_603.2;142.0648_207.3;165.0574_98.0;166.0652_107.4;167.0593_207.3;168.0681_452.4;169.075_885.9;192.0664_88.6;193.0764_999.0 9 39 604 604_CNP0362023 0.7855512599867523 0.672360877872297 InChI=1S/C12H16O3/c1-12(2,3)7-9-6-8(11(14)15)4-5-10(9)13/h4-6,13H,7H2,1-3H3,(H,14,15) 1672.0;448.0;1672.0;348.0;1672.0;1772.0;1672.0;1572.0;1572.0 2 109.0997:[c][c][c][C]C([C])([C])[C];140.0492:[c]([c]c([C])c([c])[O])C(=O)[O];165.0574:[c]([c]c([C][C]([C])[C])[c][O])C(=O)[O];166.0652:[c]([c]c([C][C]([C])[C])[c][O])C(=O)[O];167.0593:[c]([c]c([C][C]([C])[C])[c][O])C(=O)[O];168.0681:[c]([c]c([C][C]([C])[C])[c][O])C(=O)[O];169.075:[c]([c]c([C][C]([C])[C])[c][O])C(=O)[O];192.0664:[c]1[c]c([c]c([C][C]([C])[C])c1[O])C(=O)[O];193.0764:[c]1[c]c([c]c([C][C]([C])[C])c1[O])C(=O)[O] 208.109944372 CNP0081555 C12H16O3 109.0997:[C8H11+H]+H+;140.0492:[C7H6O3+H]+H+;165.0574:[C9H11O3-2H]+;166.0652:[C9H11O3-H]+;167.0593:[C9H11O3]+;168.0681:[C9H11O3]+H+;169.075:[C9H11O3+H]+H+;192.0664:[C11H13O3-H]+;193.0764:[C11H13O3]+ UHFFFAOYSA PZYGTLTUCDNZNO 538.8550314728506 109.0997_118.7;140.0492_603.2;165.0574_98.0;166.0652_107.4;167.0593_207.3;168.0681_452.4;169.075_885.9;192.0664_88.6;193.0764_999.0 9 39 604 604_CNP0081555 0.8003088032942535 0.6630929260296432 InChI=1S/C12H16O3/c1-11-5-3-8(13)7-9(11)12(2,15)6-4-10(11)14/h7,15H,3-6H2,1-2H3 1492.0;448.0;348.0;1592.0;1044.0;1044.0;1144.0;1244.0 2 155.154:[C]([C])[C]([C])C(=[C])C([C])([C][C])[O];165.0574:[C]1[C]C([C]C(=[C][C]=O)C1([C])[O])=O;166.0652:[C]1[C]C([C]C(=[C][C]=O)C1([C])[O])=O;167.0593:[C]1[C]C([C]C(=[C][C]=O)C1([C])[O])=O;168.0681:[C]1[C]C([C]C(=[C][C]=O)C1([C])[O])=O;169.075:[C]([C][C]=O)C([C])([C]=[C]C([C])=O)[O];192.0664:[C]1[C]C([C]=C2[C]1C([C][C]C2([C])[O])=O)=O;193.0764:[C]1[C]C([C]=C2[C]1C([C][C]C2([C])[O])=O)=O 208.109944372 CNP0263376 C12H16O3 155.154:[C10H16O+2H]+H+;165.0574:[C9H9O3]+;166.0652:[C9H9O3]+H+;167.0593:[C9H9O3+H]+H+;168.0681:[C9H9O3+2H]+H+;169.075:[C9H11O3+H]+H+;192.0664:[C11H13O3-H]+;193.0764:[C11H13O3]+ UHFFFAOYSA OQEKJZFTTUNKRZ 531.4273499312565 155.154_115.0;165.0574_98.0;166.0652_107.4;167.0593_207.3;168.0681_452.4;169.075_885.9;192.0664_88.6;193.0764_999.0 8 39 604 604_CNP0263376 0.8083748784187021 0.6525904093416999 InChI=1S/C12H16O3/c1-3-10(13)6-4-9-5-7-11(14)12(8-9)15-2/h5,7-8,14H,3-4,6H2,1-2H3 1672.0;448.0;348.0;2067.0;708.0;808.0;908.0;1572.0 2 109.0997:[C]([C])[C][C][C]c([c])[c];165.0574:[C]([C]c1[c][c]c(c([c]1)[O])[O])[C]=O;166.0652:[C]([C]c1[c][c]c(c([c]1)[O])[O])[C]=O;167.0593:[C]([C]c1[c][c]c(c([c]1)[O])[O])[C]=O;168.0681:[C]([C][c][c]c([c][O])O[C])C([C])=O;169.075:[C]([C][c][c]c([c][O])O[C])C([C])=O;192.0664:[C]([C]c1[c][c]c(c([c]1)O[C])[O])C([C])=O;193.0764:[C]([C]c1[c][c]c(c([c]1)O[C])[O])C([C])=O 208.109944372 CNP0158112 C12H16O3 109.0997:[C8H11+H]+H+;165.0574:[C9H8O3]+H+;166.0652:[C9H8O3+H]+H+;167.0593:[C9H8O3+2H]+H+;168.0681:[C9H11O3]+H+;169.075:[C9H11O3+H]+H+;192.0664:[C11H13O3-H]+;193.0764:[C11H13O3]+ UHFFFAOYSA MDOAFJBLZREPFB 523.0102421745783 109.0997_118.7;165.0574_98.0;166.0652_107.4;167.0593_207.3;168.0681_452.4;169.075_885.9;192.0664_88.6;193.0764_999.0 8 39 604 604_CNP0158112 0.8858196473440949 0.6413329087334673 InChI=1S/C12H16O3/c1-5-10(13)9-6-7-11(14-3)8(2)12(9)15-4/h6-7H,5H2,1-4H3 1672.0;448.0;348.0;696.0;796.0;896.0;1572.0 2 165.0574:[c]1[c]c([C]=O)c([c]c1O[C])O[C];166.0652:[c]1[c]c([C]=O)c([c]c1O[C])O[C];167.0593:[c]1[c]c([C]=O)c([c]c1O[C])O[C];168.0681:c([C])([c]O[C])c([c]C([C])=O)O[C];169.075:c([C])([c]O[C])c([c]C([C])=O)O[C];192.0664:[c]1[c]c(C([C])=O)c(c([C])c1O[C])O[C];193.0764:[c]1[c]c(C([C])=O)c(c([C])c1O[C])O[C] 208.109944372 CNP0076690 C12H16O3 165.0574:[C9H8O3]+H+;166.0652:[C9H8O3+H]+H+;167.0593:[C9H8O3+2H]+H+;168.0681:[C9H11O3]+H+;169.075:[C9H11O3+H]+H+;192.0664:[C11H13O3-H]+;193.0764:[C11H13O3]+ UHFFFAOYSA AEDLWPLURGCFTR 513.9880622051676 165.0574_98.0;166.0652_107.4;167.0593_207.3;168.0681_452.4;169.075_885.9;192.0664_88.6;193.0764_999.0 7 39 604 604_CNP0076690 0.8139151493789888 0.6394999633986409 InChI=1S/C12H16O3/c1-3-15-8-4-5-10-6-7-11(13)12(9-10)14-2/h4-7,9,13H,3,8H2,1-2H3 1672.0;448.0;348.0;720.0;820.0;920.0;1572.0 2 165.0574:[C](=[C][C][O])c1[c][c]c(c([c]1)[O])[O];166.0652:[C](=[C][C][O])c1[c][c]c(c([c]1)[O])[O];167.0593:[C](=[C][C][O])c1[c][c]c(c([c]1)[O])[O];168.0681:[C](=[C][C]O[C])[c][c]c([c][O])O[C];169.075:[C](=[C][C]O[C])[c][c]c([c][O])O[C];192.0664:[C](=[C][C]O[C])c1[c][c]c(c([c]1)O[C])[O];193.0764:[C](=[C][C]O[C])c1[c][c]c(c([c]1)O[C])[O] 208.109944372 CNP0100720 C12H16O3 165.0574:[C9H8O3]+H+;166.0652:[C9H8O3+H]+H+;167.0593:[C9H8O3+2H]+H+;168.0681:[C9H11O3]+H+;169.075:[C9H11O3+H]+H+;192.0664:[C11H13O3-H]+;193.0764:[C11H13O3]+ UHFFFAOYSA FXTHXNMWVSIYKM 512.5190715952269 165.0574_98.0;166.0652_107.4;167.0593_207.3;168.0681_452.4;169.075_885.9;192.0664_88.6;193.0764_999.0 7 39 604 604_CNP0100720 0.8141558283462262 0.6323431070093948 InChI=1S/C12H16O3/c1-8-6-11(14)7-10(12(8)15-3)5-4-9(2)13/h6-7,14H,4-5H2,1-3H3 1224.0;448.0;348.0;1672.0;1572.0;1324.0;1224.0 2 165.0574:[C]([C][C]=O)c([c]c([c])[O])[c]O[C];166.0652:[C]([C][C]=O)c([c]c([c])[O])[c]O[C];167.0593:[C]([C]C([C])=O)c([c][c][O])[c]O[C];168.0681:[C]([C]C([C])=O)c([c][c][O])[c]O[C];169.075:[C]([C]C([C])=O)c([c][c][O])[c]O[C];192.0664:[C]([C]C([C])=O)c1[c]c([c][c]c1O[C])[O];193.0764:[C]([C]C([C])=O)c1[c]c([c][c]c1O[C])[O] 208.109944372 CNP0062809 C12H16O3 165.0574:[C9H10O3-H]+;166.0652:[C9H10O3]+;167.0593:[C9H12O3-H]+;168.0681:[C9H12O3]+;169.075:[C9H12O3]+H+;192.0664:[C11H13O3-H]+;193.0764:[C11H13O3]+ UHFFFAOYSA XJZLTDROZZMTHP 506.7833005208035 165.0574_98.0;166.0652_107.4;167.0593_207.3;168.0681_452.4;169.075_885.9;192.0664_88.6;193.0764_999.0 7 39 604 604_CNP0062809 0.8151129540163481 0.6323431070093948 InChI=1S/C12H16O3/c1-7-4-10-8(5-9(7)13)6-11(15-10)12(2,3)14/h4-5,11,13-14H,6H2,1-3H3 1224.0;448.0;348.0;1672.0;1572.0;1324.0;1224.0 2 165.0574:c1([c][c][O])[C][C]([C]([C])[O])Oc1[c];166.0652:c1([c][c][O])[C][C]([C]([C])[O])Oc1[c];167.0593:c1([c][c][O])[C][C](C([C])([C])[O])O[c]1;168.0681:c1([c][c][O])[C][C](C([C])([C])[O])O[c]1;169.075:c1([c][c][O])[C][C](C([C])([C])[O])O[c]1;192.0664:[c]1[c]c2c([c]c1[O])[C][C](C([C])([C])[O])O2;193.0764:[c]1[c]c2c([c]c1[O])[C][C](C([C])([C])[O])O2 208.109944372 CNP0152133 C12H16O3 165.0574:[C9H10O3-H]+;166.0652:[C9H10O3]+;167.0593:[C9H12O3-H]+;168.0681:[C9H12O3]+;169.075:[C9H12O3]+H+;192.0664:[C11H13O3-H]+;193.0764:[C11H13O3]+ UHFFFAOYSA QIFZQSKMBSFFET 506.7833005208035 165.0574_98.0;166.0652_107.4;167.0593_207.3;168.0681_452.4;169.075_885.9;192.0664_88.6;193.0764_999.0 7 39 604 604_CNP0152133 0.7942827642499791 0.6283845952420077 InChI=1S/C12H16O3/c1-9(13)7-12(2)5-3-11(15-12)10-4-6-14-8-10/h4,6,8,11H,3,5,7H2,1-2H3 1803.0;448.0;348.0;1044.0;1044.0;1144.0;1244.0 2 165.0574:[c]1[c]c([c]o1)[C]O[C]([C])[C][C]=O;166.0652:[c]1[c]c([c]o1)[C]O[C]([C])[C][C]=O;167.0593:[c]1[c]c([c]o1)[C]O[C]([C])[C][C]=O;168.0681:[c]1[c]c([c]o1)[C]O[C]([C])[C][C]=O;169.075:[C]1[C][C]([c][c]o)OC1([C])[C][C]=O;192.0664:[C]1[C][C](c2[c][c]o[c]2)OC1([C])[C][C]=O;193.0764:[C]1[C][C](c2[c][c]o[c]2)OC1([C])[C][C]=O 208.109944372 CNP0102888 C12H16O3 165.0574:[C9H9O3]+;166.0652:[C9H9O3]+H+;167.0593:[C9H9O3+H]+H+;168.0681:[C9H9O3+2H]+H+;169.075:[C9H11O3+H]+H+;192.0664:[C11H13O3-H]+;193.0764:[C11H13O3]+ UHFFFAOYSA YKWSUSNJLLZKDK 503.6108018624176 165.0574_98.0;166.0652_107.4;167.0593_207.3;168.0681_452.4;169.075_885.9;192.0664_88.6;193.0764_999.0 7 39 604 604_CNP0102888 0.7043459785160311 0.6280551181696786 InChI=1S/C12H16O3/c1-8(2)9-5-11(14-3)10(7-13)12(6-9)15-4/h5-8H,1-4H3 448.0;1224.0;348.0;1324.0;348.0;348.0;448.0 2 140.0492:c([C]=O)(c([c])O[C])[c]O[C];142.0648:c([C]=O)(c([c])O[C])[c]O[C];165.0574:[c]1[c]c(c([C]=O)c([c]1)O[C])O[C];166.0652:[c]1[c]c(c([C]=O)c([c]1)O[C])O[C];167.0593:[c]1[c]c(c([C]=O)c([c]1)O[C])O[C];192.0664:[C]([C])c1[c]c(c([C]=O)c([c]1)O[C])O[C];193.0764:[C]([C])c1[c]c(c([C]=O)c([c]1)O[C])O[C] 208.109944372 CNP0319120 C12H16O3 140.0492:[C7H8O3]+;142.0648:[C7H8O3+H]+H+;165.0574:[C9H9O3]+;166.0652:[C9H9O3]+H+;167.0593:[C9H9O3+H]+H+;192.0664:[C11H13O3-H]+;193.0764:[C11H13O3]+ UHFFFAOYSA JPAGXQONFKYUJT 503.3467466741661 140.0492_603.2;142.0648_207.3;165.0574_98.0;166.0652_107.4;167.0593_207.3;192.0664_88.6;193.0764_999.0 7 39 604 604_CNP0319120 0.8292703207455632 0.6245424747404239 InChI=1S/C12H16O3/c1-9(14)4-2-5-10-6-3-7-12(15)11(10)8-13/h2-3,5-7,9,13-15H,4,8H2,1H3 1224.0;448.0;348.0;1772.0;1672.0;1572.0;1324.0 2 165.0574:[C]([C]=[C]c([c])c([C][O])[c][O])[C][O];166.0652:[C]([C]=[C]c([c])c([C][O])[c][O])[C][O];167.0593:[C]([C]=[C]c([c])c([C][O])[c][O])[C][O];168.0681:[C]([C]=[C][c]c([C][O])[c][O])[C]([C])[O];169.075:[C]([C]=[C][c]c([C][O])[c][O])[C]([C])[O];192.0664:[C]([C]=[C]c1[c][c][c]c(c1[C][O])[O])[C][O];193.0764:[C]([C]=[C]c1[c][c][c]c(c1[C][O])[O])[C][O] 208.109944372 CNP0354162 C12H16O3 165.0574:[C9H11O3-2H]+;166.0652:[C9H11O3-H]+;167.0593:[C9H11O3]+;168.0681:[C9H13O3-H]+;169.075:[C9H13O3]+;192.0664:[C11H13O3-H]+;193.0764:[C11H13O3]+ UHFFFAOYSA HCGXNPIBSQYRLJ 500.5315834962999 165.0574_98.0;166.0652_107.4;167.0593_207.3;168.0681_452.4;169.075_885.9;192.0664_88.6;193.0764_999.0 7 39 604 604_CNP0354162 0.7480869295789903 0.6198158251917558 InChI=1S/C12H16O3/c13-9-4-1-5-10-11(9)8-3-2-6-12(14,7-8)15-10/h8,14H,1-7H2 1492.0;1392.0;796.0;1656.0;796.0;696.0;696.0;796.0 2 140.0492:[C]([C])C(=[C]C([C])=O)O[C][O];142.0648:[C]([C][C][C]O[C]([C])[O])[C]=O;165.0574:[C]1[C][C]C2=C([C][C][C]([O])O2)C1=O;166.0652:[C]1[C][C]C2=C([C][C][C]([O])O2)C1=O;167.0593:[C]1[C][C]C2=C([C][C][C]([O])O2)C1=O;168.0681:[C]1[C][C]C2=C([C][C][C]([O])O2)C1=O;169.075:[C]([C])C(=[C]C([C])=O)O[C]([C][C])[O];193.0764:[C]1[C][C]C2=C([C]([C])[C]C([C])([O])O2)C1=O 208.109944372 CNP0231955 C12H16O3 140.0492:[C7H7O3]+H+;142.0648:[C7H9O3]+H+;165.0574:[C9H10O3-H]+;166.0652:[C9H10O3]+;167.0593:[C9H10O3]+H+;168.0681:[C9H10O3+H]+H+;169.075:[C9H11O3+H]+H+;193.0764:[C11H14O3-H]+ UHFFFAOYSA ZPAFPTCWXXUNSP 496.7434706314219 140.0492_603.2;142.0648_207.3;165.0574_98.0;166.0652_107.4;167.0593_207.3;168.0681_452.4;169.075_885.9;193.0764_999.0 8 39 604 604_CNP0231955 0.7452283282156454 0.6163423988033132 InChI=1S/C12H16O3/c1-10(13)15-9-3-4-11-5-7-12(14-2)8-6-11/h5-8H,3-4,9H2,1-2H3 1672.0;448.0;348.0;1784.0;1772.0;1672.0;1572.0;1572.0 2 109.0997:[C]([C][C])c([c][c])[c][c];165.0574:[C]([C][C]O[C]=O)[c][c][c][c]O[C];166.0652:[C]([C][C]O[C]=O)[c][c][c][c]O[C];167.0593:[C]([C][C]O[C]=O)[c][c][c][c]O[C];168.0681:[C]([C][C]O[C]=O)[c][c][c][c]O[C];169.075:[C]([C][C]O[C]=O)[c][c][c][c]O[C];192.0664:[C]([C][C]O[C]=O)c1[c][c]c([c][c]1)O[C];193.0764:[C]([C][C]O[C]=O)c1[c][c]c([c][c]1)O[C] 208.109944372 CNP0417711 C12H16O3 109.0997:[C8H10+2H]+H+;165.0574:[C9H11O3-2H]+;166.0652:[C9H11O3-H]+;167.0593:[C9H11O3]+;168.0681:[C9H11O3]+H+;169.075:[C9H11O3+H]+H+;192.0664:[C11H13O3-H]+;193.0764:[C11H13O3]+ UHFFFAOYSA MAPCCKNBCOANEQ 493.95973744964334 109.0997_118.7;165.0574_98.0;166.0652_107.4;167.0593_207.3;168.0681_452.4;169.075_885.9;192.0664_88.6;193.0764_999.0 8 39 604 604_CNP0417711 0.7964225383016641 0.6154693676863591 InChI=1S/C12H16O3/c1-9(13)4-3-5-10-6-7-11(14)12(8-10)15-2/h6-8,14H,3-5H2,1-2H3 1672.0;448.0;348.0;2067.0;1772.0;1672.0;1572.0;1572.0 2 109.0997:[C]([C][C]c([c])[c])[C][C];165.0574:[C]([C][C][c][c]c([c][O])O[C])[C]=O;166.0652:[C]([C][C][c][c]c([c][O])O[C])[C]=O;167.0593:[C]([C][C][c][c]c([c][O])O[C])[C]=O;168.0681:[C]([C][C][c][c]c([c][O])O[C])[C]=O;169.075:[C]([C][C][c][c]c([c][O])O[C])[C]=O;192.0664:[C]([C][C]c1[c][c]c(c([c]1)O[C])[O])[C]=O;193.0764:[C]([C][C]c1[c][c]c(c([c]1)O[C])[O])[C]=O 208.109944372 CNP0313182 C12H16O3 109.0997:[C8H11+H]+H+;165.0574:[C9H11O3-2H]+;166.0652:[C9H11O3-H]+;167.0593:[C9H11O3]+;168.0681:[C9H11O3]+H+;169.075:[C9H11O3+H]+H+;192.0664:[C11H13O3-H]+;193.0764:[C11H13O3]+ UHFFFAOYSA GSNZRKKZTDECQE 493.2600578200197 109.0997_118.7;165.0574_98.0;166.0652_107.4;167.0593_207.3;168.0681_452.4;169.075_885.9;192.0664_88.6;193.0764_999.0 8 39 604 604_CNP0313182 0.8697514467824041 0.6152017983673858 InChI=1S/C12H16O3/c1-9(13)4-5-10-6-7-11(14-2)12(8-10)15-3/h6-8H,4-5H2,1-3H3 1672.0;448.0;348.0;2167.0;1772.0;1672.0;1572.0;1572.0 2 109.0997:[C]([C][C][C])c([c][c])[c];165.0574:[C]([C][C]=O)[c][c]c([c]O[C])O[C];166.0652:[C]([C][C]=O)[c][c]c([c]O[C])O[C];167.0593:[C]([C][C]=O)[c][c]c([c]O[C])O[C];168.0681:[C]([C][C]=O)[c][c]c([c]O[C])O[C];169.075:[C]([C][C]=O)[c][c]c([c]O[C])O[C];192.0664:[C]([C][C]=O)c1[c][c]c(c([c]1)O[C])O[C];193.0764:[C]([C][C]=O)c1[c][c]c(c([c]1)O[C])O[C] 208.109944372 CNP0267914 C12H16O3 109.0997:[C8H10+2H]+H+;165.0574:[C9H11O3-2H]+;166.0652:[C9H11O3-H]+;167.0593:[C9H11O3]+;168.0681:[C9H11O3]+H+;169.075:[C9H11O3+H]+H+;192.0664:[C11H13O3-H]+;193.0764:[C11H13O3]+ UHFFFAOYSA RVTJUTXCUYSHAZ 493.04561780939207 109.0997_118.7;165.0574_98.0;166.0652_107.4;167.0593_207.3;168.0681_452.4;169.075_885.9;192.0664_88.6;193.0764_999.0 8 39 604 604_CNP0267914 0.8692147052529194 0.6123833809438763 InChI=1S/C12H16O3/c1-6(9(4)13)10-5-11(14)8(3)12(15)7(10)2/h5-6,14-15H,1-4H3 1772.0;448.0;348.0;2067.0;1672.0;1572.0;1572.0;1672.0 2 109.0997:[C]([C])([C][C])c([c])[c][C];165.0574:c([C])(c([c][c][C]C([C])=O)[O])[c][O];166.0652:c([C])(c([c][c][C]C([C])=O)[O])[c][O];167.0593:c([C])(c([c][c][C]C([C])=O)[O])[c][O];168.0681:c([C])(c([c][c][C]C([C])=O)[O])[c][O];169.075:c([C])(c([c][c][C]C([C])=O)[O])[c][O];192.0664:c1([C])c([c]c(c([C])c1[O])[O])[C]C([C])=O;193.0764:c1([C])c([c]c(c([C])c1[O])[O])[C]C([C])=O 208.109944372 CNP0219373 C12H16O3 109.0997:[C8H11+H]+H+;165.0574:[C9H10O3-H]+;166.0652:[C9H10O3]+;167.0593:[C9H10O3]+H+;168.0681:[C9H10O3+H]+H+;169.075:[C9H10O3+2H]+H+;192.0664:[C11H13O3-H]+;193.0764:[C11H13O3]+ UHFFFAOYSA NIJXMDSDVNFHJC 490.786833190253 109.0997_118.7;165.0574_98.0;166.0652_107.4;167.0593_207.3;168.0681_452.4;169.075_885.9;192.0664_88.6;193.0764_999.0 8 39 604 604_CNP0219373 0.7780185083135905 0.6032853239310142 InChI=1S/C12H16O3/c1-9(13)8-12(15)7-4-10-2-5-11(14)6-3-10/h2-3,5-6,12,14-15H,4,7-8H2,1H3 1672.0;448.0;348.0;1772.0;1672.0;1572.0;1572.0 2 165.0574:[c]([c][c][C][C][C]([C][C]=O)[O])[c][O];166.0652:[c]([c][c][C][C][C]([C][C]=O)[O])[c][O];167.0593:[c]([c][c][C][C][C]([C][C]=O)[O])[c][O];168.0681:[c]([c][c][C][C][C]([C][C]=O)[O])[c][O];169.075:[c]([c][c][C][C][C]([C][C]=O)[O])[c][O];192.0664:[c]1[c]c([c][c]c1[O])[C][C][C]([C][C]=O)[O];193.0764:[c]1[c]c([c][c]c1[O])[C][C][C]([C][C]=O)[O] 208.109944372 CNP0091337 C12H16O3 165.0574:[C9H11O3-2H]+;166.0652:[C9H11O3-H]+;167.0593:[C9H11O3]+;168.0681:[C9H11O3]+H+;169.075:[C9H11O3+H]+H+;192.0664:[C11H13O3-H]+;193.0764:[C11H13O3]+ UHFFFAOYSA UQCZHQXVWIAYFM 483.49531168840446 165.0574_98.0;166.0652_107.4;167.0593_207.3;168.0681_452.4;169.075_885.9;192.0664_88.6;193.0764_999.0 7 39 604 604_CNP0091337 0.7988047412849384 0.6032853239310142 InChI=1S/C12H16O3/c1-12(2,15)6-5-10-7-9(8-13)3-4-11(10)14/h3-7,13-15H,8H2,1-2H3 1672.0;448.0;348.0;1772.0;1672.0;1572.0;1572.0 2 165.0574:[C](=[C]c([c][c][C][O])[c][O])[C]([C])[O];166.0652:[C](=[C]c([c][c][C][O])[c][O])[C]([C])[O];167.0593:[C](=[C]c([c][c][C][O])[c][O])[C]([C])[O];168.0681:[C](=[C]c([c][c][C][O])[c][O])[C]([C])[O];169.075:[C](=[C]c([c][c][C][O])[c][O])[C]([C])[O];192.0664:[c]1[c]c([c]c([C]=[C][C]([C])[O])c1[O])[C][O];193.0764:[c]1[c]c([c]c([C]=[C][C]([C])[O])c1[O])[C][O] 208.109944372 CNP0174938 C12H16O3 165.0574:[C9H11O3-2H]+;166.0652:[C9H11O3-H]+;167.0593:[C9H11O3]+;168.0681:[C9H11O3]+H+;169.075:[C9H11O3+H]+H+;192.0664:[C11H13O3-H]+;193.0764:[C11H13O3]+ UHFFFAOYSA OWGMKPUUVAPERD 483.49531168840446 165.0574_98.0;166.0652_107.4;167.0593_207.3;168.0681_452.4;169.075_885.9;192.0664_88.6;193.0764_999.0 7 39 604 604_CNP0174938 0.7396220110206921 0.6032853239310142 InChI=1S/C12H16O3/c1-9(13)4-5-10-6-7-11(14-2)12(8-10)15-3/h4-9,13H,1-3H3 1672.0;448.0;348.0;1772.0;1672.0;1572.0;1572.0 2 165.0574:[C](=[C][C][O])[c][c]c([c]O[C])O[C];166.0652:[C](=[C][C][O])[c][c]c([c]O[C])O[C];167.0593:[C](=[C][C][O])[c][c]c([c]O[C])O[C];168.0681:[C](=[C][C][O])[c][c]c([c]O[C])O[C];169.075:[C](=[C][C][O])[c][c]c([c]O[C])O[C];192.0664:[C](=[C][C][O])c1[c][c]c(c([c]1)O[C])O[C];193.0764:[C](=[C][C][O])c1[c][c]c(c([c]1)O[C])O[C] 208.109944372 CNP0205385 C12H16O3 165.0574:[C9H11O3-2H]+;166.0652:[C9H11O3-H]+;167.0593:[C9H11O3]+;168.0681:[C9H11O3]+H+;169.075:[C9H11O3+H]+H+;192.0664:[C11H13O3-H]+;193.0764:[C11H13O3]+ UHFFFAOYSA CHBJKIQNRSVFBW 483.49531168840446 165.0574_98.0;166.0652_107.4;167.0593_207.3;168.0681_452.4;169.075_885.9;192.0664_88.6;193.0764_999.0 7 39 604 604_CNP0205385 0.8192014868076585 0.6032853239310142 InChI=1S/C12H16O3/c1-10(8-13)6-7-15-12-4-2-11(9-14)3-5-12/h2-5,9-10,13H,6-8H2,1H3 1672.0;448.0;348.0;1772.0;1672.0;1572.0;1572.0 2 165.0574:[c]([c][c][C]=O)[c]O[C][C][C][C][O];166.0652:[c]([c][c][C]=O)[c]O[C][C][C][C][O];167.0593:[c]([c][c][C]=O)[c]O[C][C][C][C][O];168.0681:[c]([c][c][C]=O)[c]O[C][C][C][C][O];169.075:[c]([c][c][C]=O)[c]O[C][C][C][C][O];192.0664:[c]1[c]c([c][c]c1O[C][C][C][C][O])[C]=O;193.0764:[c]1[c]c([c][c]c1O[C][C][C][C][O])[C]=O 208.109944372 CNP0270249 C12H16O3 165.0574:[C9H11O3-2H]+;166.0652:[C9H11O3-H]+;167.0593:[C9H11O3]+;168.0681:[C9H11O3]+H+;169.075:[C9H11O3+H]+H+;192.0664:[C11H13O3-H]+;193.0764:[C11H13O3]+ UHFFFAOYSA QUQDYOKYXXSYLD 483.49531168840446 165.0574_98.0;166.0652_107.4;167.0593_207.3;168.0681_452.4;169.075_885.9;192.0664_88.6;193.0764_999.0 7 39 604 604_CNP0270249 0.742285367924339 0.6032853239310142 InChI=1S/C12H16O3/c1-12(2,15-3)7-6-9-8-10(13)4-5-11(9)14/h4-8,13-14H,1-3H3 1672.0;448.0;348.0;1772.0;1672.0;1572.0;1572.0 2 165.0574:[C](=[C]c([c][c][O])[c][O])[C]([C])O[C];166.0652:[C](=[C]c([c][c][O])[c][O])[C]([C])O[C];167.0593:[C](=[C]c([c][c][O])[c][O])[C]([C])O[C];168.0681:[C](=[C]c([c][c][O])[c][O])[C]([C])O[C];169.075:[C](=[C]c([c][c][O])[c][O])[C]([C])O[C];192.0664:[c]1[c]c([c]c([C]=[C][C]([C])O[C])c1[O])[O];193.0764:[c]1[c]c([c]c([C]=[C][C]([C])O[C])c1[O])[O] 208.109944372 CNP0288152 C12H16O3 165.0574:[C9H11O3-2H]+;166.0652:[C9H11O3-H]+;167.0593:[C9H11O3]+;168.0681:[C9H11O3]+H+;169.075:[C9H11O3+H]+H+;192.0664:[C11H13O3-H]+;193.0764:[C11H13O3]+ UHFFFAOYSA IMZFUPJSYGVBOH 483.49531168840446 165.0574_98.0;166.0652_107.4;167.0593_207.3;168.0681_452.4;169.075_885.9;192.0664_88.6;193.0764_999.0 7 39 604 604_CNP0288152 0.754505692175547 0.6032853239310142 InChI=1S/C12H16O3/c1-12(2,13)11-7-8-6-9(14-3)4-5-10(8)15-11/h4-6,11,13H,7H2,1-3H3 1672.0;448.0;348.0;1772.0;1672.0;1572.0;1572.0 2 165.0574:c1([c][c]O[C])[C][C]([C]([C])[O])O[c]1;166.0652:c1([c][c]O[C])[C][C]([C]([C])[O])O[c]1;167.0593:c1([c][c]O[C])[C][C]([C]([C])[O])O[c]1;168.0681:c1([c][c]O[C])[C][C]([C]([C])[O])O[c]1;169.075:c1([c][c]O[C])[C][C]([C]([C])[O])O[c]1;192.0664:[c]1[c]c([c]c2[C][C]([C]([C])[O])Oc12)O[C];193.0764:[c]1[c]c([c]c2[C][C]([C]([C])[O])Oc12)O[C] 208.109944372 CNP0434408 C12H16O3 165.0574:[C9H11O3-2H]+;166.0652:[C9H11O3-H]+;167.0593:[C9H11O3]+;168.0681:[C9H11O3]+H+;169.075:[C9H11O3+H]+H+;192.0664:[C11H13O3-H]+;193.0764:[C11H13O3]+ UHFFFAOYSA TZZLZSQGHOZVTL 483.49531168840446 165.0574_98.0;166.0652_107.4;167.0593_207.3;168.0681_452.4;169.075_885.9;192.0664_88.6;193.0764_999.0 7 39 604 604_CNP0434408 0.7860737521764338 0.5971859898385935 InChI=1S/C12H16O3/c1-13-7-6-10-2-4-11(5-3-10)14-8-12-9-15-12/h2-5,12H,6-9H2,1H3 1684.0;460.0;360.0;1784.0;1684.0;1584.0;1584.0 2 165.0574:[c]([c][c][C][C][O])[c]O[C][C]1[C]O1;166.0652:[c]([c][c][C][C][O])[c]O[C][C]1[C]O1;167.0593:[c]([c][c][C][C][O])[c]O[C][C]1[C]O1;168.0681:[c]([c][c][C][C][O])[c]O[C][C]1[C]O1;169.075:[c]([c][c][C][C][O])[c]O[C][C]1[C]O1;192.0664:[c]1[c]c([c][c]c1O[C][C]2[C]O2)[C][C][O];193.0764:[c]1[c]c([c][c]c1O[C][C]2[C]O2)[C][C][O] 208.109944372 CNP0125478 C12H16O3 165.0574:[C9H11O3-2H]+;166.0652:[C9H11O3-H]+;167.0593:[C9H11O3]+;168.0681:[C9H11O3]+H+;169.075:[C9H11O3+H]+H+;192.0664:[C11H13O3-H]+;193.0764:[C11H13O3]+ UHFFFAOYSA UEOWFGJMGUIGHC 478.60707834155136 165.0574_98.0;166.0652_107.4;167.0593_207.3;168.0681_452.4;169.075_885.9;192.0664_88.6;193.0764_999.0 7 39 604 604_CNP0125478 0.7470328852676617 0.5971859898385935 InChI=1S/C12H16O3/c1-14-11-7-6-10(5-3-4-8-13)9-12(11)15-2/h3,5-7,9,13H,4,8H2,1-2H3 1684.0;460.0;360.0;1784.0;1684.0;1584.0;1584.0 2 165.0574:[C]([C]=[C][c][c]c([c][O])O[C])[C][O];166.0652:[C]([C]=[C][c][c]c([c][O])O[C])[C][O];167.0593:[C]([C]=[C][c][c]c([c][O])O[C])[C][O];168.0681:[C]([C]=[C][c][c]c([c][O])O[C])[C][O];169.075:[C]([C]=[C][c][c]c([c][O])O[C])[C][O];192.0664:[C]([C]=[C]c1[c][c]c(c([c]1)O[C])[O])[C][O];193.0764:[C]([C]=[C]c1[c][c]c(c([c]1)O[C])[O])[C][O] 208.109944372 CNP0191833 C12H16O3 165.0574:[C9H11O3-2H]+;166.0652:[C9H11O3-H]+;167.0593:[C9H11O3]+;168.0681:[C9H11O3]+H+;169.075:[C9H11O3+H]+H+;192.0664:[C11H13O3-H]+;193.0764:[C11H13O3]+ UHFFFAOYSA HJXARZMWFOEQTO 478.60707834155136 165.0574_98.0;166.0652_107.4;167.0593_207.3;168.0681_452.4;169.075_885.9;192.0664_88.6;193.0764_999.0 7 39 604 604_CNP0191833 0.810050450886451 0.5971859898385935 InChI=1S/C12H16O3/c1-13-8-4-5-10-6-7-11(14-2)12(9-10)15-3/h4-7,9H,8H2,1-3H3 1684.0;460.0;360.0;1784.0;1684.0;1584.0;1584.0 2 165.0574:[C](=[C][C][O])[c][c]c([c]O[C])O[C];166.0652:[C](=[C][C][O])[c][c]c([c]O[C])O[C];167.0593:[C](=[C][C][O])[c][c]c([c]O[C])O[C];168.0681:[C](=[C][C][O])[c][c]c([c]O[C])O[C];169.075:[C](=[C][C][O])[c][c]c([c]O[C])O[C];192.0664:[C](=[C][C][O])c1[c][c]c(c([c]1)O[C])O[C];193.0764:[C](=[C][C][O])c1[c][c]c(c([c]1)O[C])O[C] 208.109944372 CNP0199393 C12H16O3 165.0574:[C9H11O3-2H]+;166.0652:[C9H11O3-H]+;167.0593:[C9H11O3]+;168.0681:[C9H11O3]+H+;169.075:[C9H11O3+H]+H+;192.0664:[C11H13O3-H]+;193.0764:[C11H13O3]+ UHFFFAOYSA LRQNQHSEOIQDTL 478.60707834155136 165.0574_98.0;166.0652_107.4;167.0593_207.3;168.0681_452.4;169.075_885.9;192.0664_88.6;193.0764_999.0 7 39 604 604_CNP0199393 0.8110973537648442 0.4527732970023376 InChI=1S/C8H12N6O/c1-15-3-2-10-6-5-7(12-4-11-5)14-8(9)13-6/h4H,2-3H2,1H3,(H4,9,10,11,12,13,14) 460.0;360.0;958.0;1058.0;1070.0;970.0 2 114.0897:[C]([C][N]c([c])[n])O[C];154.0748:[C]([C][N]c([c])nc(=[N])[n])O[C];165.0574:[C]([C][N]c1[c]-c([n])nc(=[N])n1)[O];166.0652:[C]([C][N]c1[c]-c([n])nc(=[N])n1)[O];192.0664:[C]([C][N]c1c2-c(n[c]n2)nc(=[N])n1)[O];193.0764:[C]([C][N]c1c2-c(n[c]n2)nc(=[N])n1)[O] 208.107259004 CNP0196455 C8H12N6O 114.0897:[C5H9N2O]+H+;154.0748:[C6H11N4O-H]+;165.0574:[C6H8N5O-H]+;166.0652:[C6H8N5O]+;192.0664:[C7H9N6O-H]+;193.0764:[C7H9N6O]+ UHFFFAOYSA LYBAFJKHXBGAFZ 362.8693715469276 114.0897_118.7;154.0748_105.6;165.0574_98.0;166.0652_107.4;192.0664_88.6;193.0764_999.0 6 39 604 604_CNP0196455 0.5981588198629147 0.4186860144798653 InChI=1S/C12H16O3/c1-2-11(14)7-5-3-4-6-8-12(15)9-10-13/h6,8,11-15H,2,9-10H2,1H3 448.0;348.0;708.0 2 115.054:[C]([C])[C]C#CC#C[C]=[C];192.0664:C(#CC#C[C]([C])[O])[C]=[C][C]([C][C][O])[O];193.0764:C(#CC#C[C]([C])[O])[C]=[C][C]([C][C][O])[O] 208.109944372 CNP0106638 C12H16O3 115.054:[C9H7]+;192.0664:[C11H13O3-H]+;193.0764:[C11H13O3]+ UHFFFAOYSA FRCQILBDHYIEHQ 335.5505546719823 115.054_961.3;192.0664_88.6;193.0764_999.0 3 39 604 604_CNP0106638 0.5871457912257423 0.2689682204477088 InChI=1S/C12H16O3/c13-9-11-7-2-1-5-10(11)6-3-4-8-12(14)15/h1-2,5,7,13H,3-4,6,8-9H2,(H,14,15) 1224.0;1772.0;896.0;1324.0 2 109.0997:[c]([c][c][c][C][C][C])[c];115.054:[c]1[c][c]c([C][C][C])[c][c]1;168.0681:[C]([C][C]c([c])[c][C][O])[C]C(=O)[O];169.075:[C]([C][C]c([c])[c][C][O])[C]C(=O)[O] 208.109944372 CNP0201270 C12H16O3 109.0997:[C8H10+2H]+H+;115.054:[C9H9-2H]+;168.0681:[C9H13O3-H]+;169.075:[C9H13O3]+ UHFFFAOYSA LCSOUBBWDOVFFI 215.5611423335588 109.0997_118.7;115.054_961.3;168.0681_452.4;169.075_885.9 4 39 604 604_CNP0201270 0.5958680131197422 0.2689046066253142 InChI=1S/C12H16O3/c13-11-8-5-4-7-10(11)6-2-1-3-9-12(14)15/h4-5,7-8,13H,1-3,6,9H2,(H,14,15) 1224.0;1672.0;908.0;1324.0 2 109.0997:[C]([C][C][C])[C][c][c][c];115.054:[C]([C])[C]c1[c][c][c][c][c]1;168.0681:[C]([C][C][C]C(=O)[O])[C]c([c])[c][O];169.075:[C]([C][C][C]C(=O)[O])[C]c([c])[c][O] 208.109944372 CNP0194118 C12H16O3 109.0997:[C8H11+H]+H+;115.054:[C9H9-2H]+;168.0681:[C9H13O3-H]+;169.075:[C9H13O3]+ UHFFFAOYSA SMYWKSLAJMPFSS 215.5101598487107 109.0997_118.7;115.054_961.3;168.0681_452.4;169.075_885.9 4 39 604 604_CNP0194118 0.6296744074451349 0.2470243562414515 InChI=1S/C12H16O3/c13-9-4-7-12(14)15-10-8-11-5-2-1-3-6-11/h1-3,5-6,13H,4,7-10H2 1224.0;1324.0;348.0;1324.0 2 117.0575:[C]([C][C][O])C(=O)O[C];142.0648:[C]([C][C][O])C(=O)O[C][C][c];168.0681:[c]([c])[c][C][C]OC([C][C][C][O])=O;169.075:[c]([c])[c][C][C]OC([C][C][C][O])=O 208.109944372 CNP0286415 C12H16O3 117.0575:[C5H9O3]+;142.0648:[C7H11O3-H]+;168.0681:[C9H13O3-H]+;169.075:[C9H13O3]+ UHFFFAOYSA VZODPHWGQIWRCG 197.97451285131132 117.0575_81.1;142.0648_207.3;168.0681_452.4;169.075_885.9 4 39 604 604_CNP0286415 0.5739602539149975 0.0190797347227456 InChI=1S/C12H16O3/c13-11-9-7-5-3-1-2-4-6-8-10-12(14)15/h2-5,7,9,11H,1,6,8,10H2,(H,14,15) 796.0 2 109.0997:[C]([C][C]=[C])=[C][C][C][C] 208.109944372 CNP0135072 C12H16O3 109.0997:[C8H11+H]+H+ UHFFFAOYSA ZRIOISYGDYRQIK 15.291209516909912 109.0997_118.7 1 39 604 604_CNP0135072 0.44265606569287347 1.0 InChI=1S/C15H28O4/c1-11(2)7-5-3-4-6-8-14(17)13-9-12(10-16)19-15(13)18/h11-14,16-17H,3-10H2,1-2H3 796.0;348.0;796.0;348.0;696.0;1244.0;796.0;896.0;1244.0;796.0;1056.0;1256.0;796.0;796.0;348.0;1056.0;1056.0;1244.0;796.0;1244.0;696.0;796.0;1056.0;896.0;448.0;1244.0;448.0;1256.0;1156.0;1244.0 2 55.0538:[C]([C])[C][C];57.0696:[C]([C])([C])[C];69.0694:[C]([C])[C][C][C];71.0855:[C]([C])[C]([C])[C];73.0638:[C]([C])[C][C][O];83.0485:[C]([C])[C][C]([C])[O];83.0854:[C][C][C][C][C][C];87.0446:[C]1[C][C]C(=O)O1;97.0655:[C]([C])[C][C]([C][C])[O];97.0996:[C]([C][C][C][C][C])[C];101.0596:[C]([C][C][C][O])[C][O];111.0438:[C]([C])[C][C]([C][C]=O)[O];111.1165:[C]([C][C][C][C][C])[C][C];113.0961:[C]([C][C][C])[C][C][C][O];115.0397:[C]1([C][C]C(=O)O1)[C][O];115.0751:[C]([C][C][C]([C])[O])[C][O];116.0787:[C]([C][C][C]([C])[O])[C][O];125.0962:[C]([C][C])[C][C][C]([C][C])[O];129.0541:[C]1[C][C]([C]([C])[O])C(=O)O1;139.1103:[C]([C][C][C])[C][C][C]([C][C])[O];141.0519:[C]([C])[C]([C]1[C][C]OC1=O)[O];143.0698:[C]([C])[C]([C]1[C][C]OC1=O)[O];143.1068:[C]([C])[C][C]([C][C][C][C][O])[O];144.0714:[C]([C])[C]([C]1[C][C]OC1=O)[O];147.0653:[C]1([C][C]([C][O])C(=O)O1)[C][O];153.1281:[C]([C][C][C][C][C])[C][C][C]([C])[O];161.0801:[C]1([C][C]([C]([C])[O])C(=O)O1)[C][O];164.1517:[C]([C][C][C][C]([C])[C])[C][C][C][C][C];165.1626:[C]([C][C][C][C]([C])[C])[C][C][C][C][C];167.1425:[C]([C][C][C][C][C])[C][C][C]([C][C])[O] 272.198759376 CNP0226469 C15H28O4 55.0538:[C4H8-H]+;57.0696:[C4H9]+;69.0694:[C5H10-H]+;71.0855:[C5H11]+;73.0638:[C4H8O]+H+;83.0485:[C5H9O-2H]+;83.0854:[C6H12-H]+;87.0446:[C4H4O2+2H]+H+;97.0655:[C6H11O-2H]+;97.0996:[C7H14-H]+;101.0596:[C5H9O2]+;111.0438:[C6H9O2-2H]+;111.1165:[C8H16-H]+;113.0961:[C7H14O-H]+;115.0397:[C5H7O3]+;115.0751:[C6H11O2]+;116.0787:[C6H11O2]+H+;125.0962:[C8H15O-2H]+;129.0541:[C6H7O3+H]+H+;139.1103:[C9H17O-2H]+;141.0519:[C7H9O3]+;143.0698:[C7H9O3+H]+H+;143.1068:[C8H15O2]+;144.0714:[C7H9O3+2H]+H+;147.0653:[C6H9O4+H]+H+;153.1281:[C10H19O-2H]+;161.0801:[C7H11O4+H]+H+;164.1517:[C12H22-2H]+;165.1626:[C12H22-H]+;167.1425:[C11H21O-2H]+ UHFFFAOYSA BYJHCUIKVIAEAC 460.3361037013464 55.0538_235.9;57.0696_152.6;69.0694_166.5;71.0855_72.1;73.0638_208.1;83.0485_115.2;83.0854_101.3;87.0446_74.9;97.0655_277.5;97.0996_63.8;101.0596_263.6;111.0438_693.8;111.1165_108.2;113.0961_59.7;115.0397_62.4;115.0751_679.9;116.0787_130.4;125.0962_131.8;129.0541_624.4;139.1103_222.0;141.0519_69.4;143.0698_832.5;143.1068_59.7;144.0714_70.8;147.0653_208.1;153.1281_122.1;161.0801_999.0;164.1517_61.1;165.1626_86.0;167.1425_86.0 30 59 1118 1118_CNP0226469 0.8968609905617 0.8723702622978959 InChI=1S/C15H28O4/c1-11(2)6-5-8-14(3,17)12-7-9-15(4,18)13(10-16)19-12/h6,12-13,16-18H,5,7-10H2,1-4H3 348.0;448.0;348.0;448.0;696.0;1156.0;348.0;808.0;1168.0;808.0;808.0;696.0;1244.0;696.0;708.0;1168.0;1068.0;1056.0;796.0;1168.0;808.0;1244.0;1056.0;448.0;1168.0;808.0;1044.0;808.0 2 55.0538:C([C])([C])=[C];57.0696:C([C])([C])=[C];69.0694:[C]([C])=C([C])[C];71.0855:[C]([C])=C([C])[C];73.0638:[C]([C])[C]([C])[O];83.0485:[C]([C])C([C])([C])[O];83.0854:[C]([C][C])=C([C])[C];87.0446:[C]([C][O])[C]([C])[O];97.0655:[C]([C])C([C])([C][C])[O];101.0596:[C]([C][O])C([C])([C])[O];111.1165:[C]([C][C][C][C])=C([C])[C];113.0961:[C]([C][C][C]([C])[O])=[C][C];115.0397:[C]([C][O])([C]([C])[O])O[C];115.0751:[C]1[C][C]O[C]C1([C])[O];116.0787:[C]([C])C([C])([C][C][O])[O];121.1011:[C]([C][C][C]([C])[C])=C([C])[C];123.1177:[C]([C][C][C]([C])[C])=C([C])[C];125.0962:[C]([C][C]C([C])([C])[O])=[C][C];129.0541:[C]1[C][C]O[C]([C][O])[C]1[O];135.1163:[C]([C][C][C]([C])[C][C])=C([C])[C];139.1103:[C]([C][C]C([C])([C])[O])=C([C])[C];143.0698:[C]([C])C([C])([C]O[C][C][O])[O];143.1068:[C]([C][C]C([C])([C])[O])[C]([C])[O];144.0714:[C]1[C][C]O[C]([C][O])C1([C])[O];149.1301:[C]([C][C][C]([C])[C][C][C])=C([C])[C];153.1281:[C]([C][C]C([C])([C][C])[O])=C([C])[C];161.0801:[C]([C][O])([C]([C])[O])O[C][C]([C])[O];167.1425:[C]([C][C]C([C])([C][C][C])[O])=C([C])[C] 272.198759376 CNP0373498 C15H28O4 55.0538:[C4H7]+;57.0696:[C4H7+H]+H+;69.0694:[C5H9]+;71.0855:[C5H9+H]+H+;73.0638:[C4H8O]+H+;83.0485:[C5H8O-H]+;83.0854:[C6H11]+;87.0446:[C4H8O2-H]+;97.0655:[C6H10O-H]+;101.0596:[C5H10O2-H]+;111.1165:[C8H13+H]+H+;113.0961:[C7H12O]+H+;115.0397:[C5H9O3-2H]+;115.0751:[C6H10O2]+H+;116.0787:[C6H12O2]+;121.1011:[C9H14-H]+;123.1177:[C9H14]+H+;125.0962:[C8H13O]+;129.0541:[C6H10O3-H]+;135.1163:[C10H16-H]+;139.1103:[C9H16O-H]+;143.0698:[C7H13O3-2H]+;143.1068:[C8H15O2]+;144.0714:[C7H13O3-H]+;149.1301:[C11H18-H]+;153.1281:[C10H18O-H]+;161.0801:[C7H13O4]+;167.1425:[C11H20O-H]+ UHFFFAOYSA RWJGQGLUCXVLMN 401.58352753113496 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272.198759376 CNP0178840 C15H28O4 55.0538:[C4H8-H]+;57.0696:[C4H8]+H+;69.0694:[C5H9]+;71.0855:[C5H9+H]+H+;73.0638:[C4H7O+H]+H+;79.0545:[C6H7]+;81.0689:[C6H8]+H+;83.0485:[C5H8O-H]+;83.0854:[C6H12-H]+;87.0446:[C4H8O2-H]+;93.0693:[C7H10-H]+;95.0859:[C7H11]+;97.0655:[C6H10O-H]+;97.0996:[C7H11+H]+H+;101.0596:[C5H8O2]+H+;111.0438:[C6H9O2-2H]+;111.1165:[C8H12+2H]+H+;113.0961:[C7H14O-H]+;115.0751:[C6H10O2]+H+;116.0787:[C6H12O2]+;125.0962:[C8H12O]+H+;129.0541:[C6H11O3-2H]+;135.1163:[C10H14]+H+;139.1103:[C9H15O]+;141.0519:[C7H11O3-2H]+;143.0698:[C7H11O3]+;143.1068:[C8H14O2]+H+;144.0714:[C7H11O3]+H+;153.1281:[C10H18O-H]+;167.1425:[C11H17O+H]+H+ UHFFFAOYSA LVGYIMDKRNJZQR 339.9071240791923 55.0538_235.9;57.0696_152.6;69.0694_166.5;71.0855_72.1;73.0638_208.1;79.0545_93.0;81.0689_263.6;83.0485_115.2;83.0854_101.3;87.0446_74.9;93.0693_117.9;95.0859_58.3;97.0655_277.5;97.0996_63.8;101.0596_263.6;111.0438_693.8;111.1165_108.2;113.0961_59.7;115.0751_679.9;116.0787_130.4;125.0962_131.8;129.0541_624.4;135.1163_131.8;139.1103_222.0;141.0519_69.4;143.0698_832.5;143.1068_59.7;144.0714_70.8;153.1281_122.1;167.1425_86.0 30 59 1118 1118_CNP0178840 0.738900718586852 0.7226235203684546 InChI=1S/C15H28O4/c1-13-6-4-7-14(2,18)12(13)11(17)10(5-8-13)15(3,19)9-16/h10-12,16-19H,4-9H2,1-3H3 1044.0;1144.0;1044.0;1144.0;696.0;1492.0;1144.0;1044.0;796.0;1492.0;1156.0;1392.0;796.0;1244.0;1392.0;1144.0;1244.0;796.0;696.0;1056.0;1156.0;796.0;1244.0;1056.0;796.0;1592.0;1144.0;1492.0;796.0;1044.0 2 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272.198759376 CNP0132862 C15H28O4 55.0538:[C4H6]+H+;57.0696:[C4H6+2H]+H+;69.0694:[C5H8]+H+;71.0855:[C5H8+2H]+H+;73.0638:[C4H7O+H]+H+;79.0545:[C6H9-2H]+;81.0689:[C6H9]+;83.0485:[C5H8O-H]+;83.0854:[C6H9+H]+H+;87.0446:[C4H8O2-H]+;93.0693:[C7H10-H]+;95.0859:[C7H11]+;97.0655:[C6H10O-H]+;97.0996:[C7H11+H]+H+;101.0596:[C5H9O2]+;111.1165:[C8H12+2H]+H+;113.0961:[C7H12O]+H+;115.0751:[C6H10O2]+H+;116.0787:[C6H10O2+H]+H+;121.1011:[C9H12]+H+;123.1177:[C9H12+2H]+H+;125.0962:[C8H12O]+H+;139.1103:[C9H15O]+;143.0698:[C7H13O3-2H]+;143.1068:[C8H14O2]+H+;144.0714:[C7H13O3-H]+;153.1281:[C10H16O]+H+;167.1425:[C11H17O+H]+H+ UHFFFAOYSA UIUJAEJVJHPWCR 316.56504518624723 55.0538_235.9;57.0696_152.6;69.0694_166.5;71.0855_72.1;73.0638_208.1;79.0545_93.0;81.0689_263.6;83.0485_115.2;83.0854_101.3;87.0446_74.9;93.0693_117.9;95.0859_58.3;97.0655_277.5;97.0996_63.8;101.0596_263.6;111.1165_108.2;113.0961_59.7;115.0751_679.9;116.0787_130.4;121.1011_166.5;123.1177_109.6;125.0962_131.8;139.1103_222.0;143.0698_832.5;143.1068_59.7;144.0714_70.8;153.1281_122.1;167.1425_86.0 28 59 1118 1118_CNP0132862 0.6570116847741317 0.6669170936434498 InChI=1S/C15H28O4/c1-6-14(4)9-7-12(17)15(5,19-14)10-8-11(16)13(2,3)18/h6,11-12,16-18H,1,7-10H2,2-5H3 708.0;1156.0;708.0;1520.0;808.0;808.0;808.0;708.0;796.0;1268.0;1068.0;1168.0;808.0;796.0;1256.0;708.0;1056.0;448.0;1044.0;1256.0;808.0;1256.0;696.0;1156.0;808.0;808.0 2 55.0538:[C](=[C])[C][C];57.0696:[C]([C])[C][C];69.0694:[C](=[C])[C]([C])[C];71.0855:[C]([C])[C]([C])[C];73.0638:C([C])([C])([C])[O];81.0689:[C](=[C])[C]([C])[C][C];83.0485:[C](=[C])C([C])([C])[O];83.0854:[C](=[C])[C]([C])[C][C];87.0446:[C]([C])([C]([C])[O])[O];91.0547:[C](=[C])[C]([C])[C][C][C];93.0693:[C](=[C])[C]([C])[C][C][C];95.0859:[C](=[C])[C]([C])[C][C][C];97.0655:[C](=[C])C([C])([C][C])[O];101.0596:[C][C][C]([C]([C])[O])[O];111.0438:[C](=[C])[C]([C][C][C][O])[O];113.0961:[C](=[C])[C]([C])[C][C][C][O];115.0751:[C][C][C](C([C])([C])[O])[O];116.0787:[C][C][C](C([C])([C])[O])[O];125.0962:[C](=[C])[C]([C])O[C]([C])[C][C];129.0541:[C]([C][C][O])C([C])([C][O])[O];139.1103:[C](=[C])C1([C])[C][C][C][C]([C])O1;143.0698:[C]([C][C]([C]([C])[O])[O])[C]([C])[O];143.1068:[C]1[C][C](C([C])([C])O[C]1[C])[O];144.0714:[C]([C][C]([C]([C])[O])[O])[C]([C])[O];153.1281:[C](=[C])C1([C])[C][C][C]C([C])([C])O1;167.1425:[C](=[C])C1([C])[C][C][C]C([C])([C][C])O1 272.198759376 CNP0354828 C15H28O4 55.0538:[C4H6]+H+;57.0696:[C4H7+H]+H+;69.0694:[C5H8]+H+;71.0855:[C5H8+2H]+H+;73.0638:[C4H7O+H]+H+;81.0689:[C6H10-H]+;83.0485:[C5H8O-H]+;83.0854:[C6H10]+H+;87.0446:[C4H8O2-H]+;91.0547:[C7H9-2H]+;93.0693:[C7H9]+;95.0859:[C7H9+H]+H+;97.0655:[C6H10O-H]+;101.0596:[C5H10O2-H]+;111.0438:[C6H9O2-2H]+;113.0961:[C7H12O]+H+;115.0751:[C6H11O2]+;116.0787:[C6H13O2-H]+;125.0962:[C8H13O]+;129.0541:[C6H11O3-2H]+;139.1103:[C9H13O+H]+H+;143.0698:[C7H13O3-2H]+;143.1068:[C8H14O2]+H+;144.0714:[C7H13O3-H]+;153.1281:[C10H15O+H]+H+;167.1425:[C11H17O+H]+H+ UHFFFAOYSA QVKJPMMTEFECKB 307.0060163796516 55.0538_235.9;57.0696_152.6;69.0694_166.5;71.0855_72.1;73.0638_208.1;81.0689_263.6;83.0485_115.2;83.0854_101.3;87.0446_74.9;91.0547_86.0;93.0693_117.9;95.0859_58.3;97.0655_277.5;101.0596_263.6;111.0438_693.8;113.0961_59.7;115.0751_679.9;116.0787_130.4;125.0962_131.8;129.0541_624.4;139.1103_222.0;143.0698_832.5;143.1068_59.7;144.0714_70.8;153.1281_122.1;167.1425_86.0 26 59 1118 1118_CNP0354828 0.6388986107524397 0.6648721961815196 InChI=1S/C15H28O4/c1-13(2)10-4-7-15(19,9-17)11(8-16)14(10,3)6-5-12(13)18/h10-12,16-19H,4-9H2,1-3H3 1056.0;1256.0;1044.0;1144.0;696.0;1156.0;1244.0;1056.0;796.0;1492.0;1592.0;1392.0;1044.0;1392.0;1044.0;1056.0;1156.0;1156.0;1056.0;1044.0;1592.0;1156.0;796.0;1592.0;1144.0;1492.0;1156.0;796.0;796.0 2 55.0538:[C]([C])([C])[C];57.0696:[C]([C])([C])[C];69.0694:[C]([C])[C]([C])[C];71.0855:[C]([C])[C]([C])[C];73.0638:[C]([C])([C])[C][O];81.0689:[C][C][C][C]([C])[C];83.0485:[C][C][C]([C][C])[O];83.0854:[C][C][C][C]([C])[C];87.0446:[C]([C])[C]([C][O])[O];95.0859:[C]([C])[C]([C])[C][C][C];97.0655:[C]([C])[C]([C])[C][C][O];97.0996:[C]([C])[C]([C])[C][C][C];101.0596:[C]([C])C([C][O])([C])[O];111.1165:[C][C][C]([C]([C])[C])[C][C];113.0961:[C]([C])C([C])([C])[C]([C])[O];115.0751:[C]([C])C([C][O])([C][C])[O];116.0787:[C]([C])C([C][O])([C][C])[O];121.1011:[C]1[C][C]C([C])([C])[C][C]1[C];123.1177:[C]1[C][C]C([C])([C])[C][C]1[C];125.0962:[C]1[C][C]([C]([C])[C][C]1[C])[O];129.0541:[C]([C][O])([C][C])[C]([C][O])[O];135.1163:[C]1[C][C]C([C])([C])[C]([C])[C]1[C];139.1103:[C]1[C][C](C([C])([C])[C][C]1[C])[O];143.0698:[C]([C][O])([C]([C])[C])[C]([C][O])[O];143.1068:[C]1[C][C][C]([C])[C]C1([C][O])[O];144.0714:[C]([C][O])([C]([C])[C])[C]([C][O])[O];149.1301:[C]1[C][C]C([C])([C])[C]([C][C])[C]1[C];153.1281:[C]1[C][C](C([C])([C])[C]([C])[C]1[C])[O];167.1425:[C]1[C][C](C([C])([C])[C]([C][C])[C]1[C])[O] 272.198759376 CNP0223112 C15H28O4 55.0538:[C4H6]+H+;57.0696:[C4H6+2H]+H+;69.0694:[C5H9]+;71.0855:[C5H9+H]+H+;73.0638:[C4H8O]+H+;81.0689:[C6H10-H]+;83.0485:[C5H9O-2H]+;83.0854:[C6H10]+H+;87.0446:[C4H8O2-H]+;95.0859:[C7H12-H]+;97.0655:[C6H11O-2H]+;97.0996:[C7H12]+H+;101.0596:[C5H8O2]+H+;111.1165:[C8H14]+H+;113.0961:[C7H13O]+;115.0751:[C6H10O2]+H+;116.0787:[C6H10O2+H]+H+;121.1011:[C9H14-H]+;123.1177:[C9H14]+H+;125.0962:[C8H13O]+;129.0541:[C6H11O3-2H]+;135.1163:[C10H16-H]+;139.1103:[C9H16O-H]+;143.0698:[C7H13O3-2H]+;143.1068:[C8H13O2+H]+H+;144.0714:[C7H13O3-H]+;149.1301:[C11H18-H]+;153.1281:[C10H18O-H]+;167.1425:[C11H20O-H]+ UHFFFAOYSA KGLMPVRRHNUOST 306.0646762495579 55.0538_235.9;57.0696_152.6;69.0694_166.5;71.0855_72.1;73.0638_208.1;81.0689_263.6;83.0485_115.2;83.0854_101.3;87.0446_74.9;95.0859_58.3;97.0655_277.5;97.0996_63.8;101.0596_263.6;111.1165_108.2;113.0961_59.7;115.0751_679.9;116.0787_130.4;121.1011_166.5;123.1177_109.6;125.0962_131.8;129.0541_624.4;135.1163_131.8;139.1103_222.0;143.0698_832.5;143.1068_59.7;144.0714_70.8;149.1301_102.7;153.1281_122.1;167.1425_86.0 29 59 1118 1118_CNP0223112 0.7260306431730945 0.6644643140778992 InChI=1S/C15H28O4/c1-10(13(16)17)6-5-8-15(4,19)12-7-9-14(3,18)11(12)2/h10-12,18-19H,5-9H2,1-4H3,(H,16,17) 696.0;796.0;708.0;796.0;696.0;696.0;796.0;696.0;696.0;1156.0;708.0;1056.0;348.0;708.0;908.0;708.0;708.0;708.0;808.0;348.0;348.0;348.0;348.0;1144.0 2 55.0538:[C]([C])[C][C];57.0696:[C]([C])[C][C];69.0694:[C]([C][C])[C][C];71.0855:[C]([C][C])[C][C];73.0638:[C]([C])[C]([C])[O];81.0689:[C]([C])[C]([C])[C][C];83.0485:[C]([C])[C]([C])[C]=O;83.0854:[C]([C])[C]([C])[C][C];87.0446:[C]([C])([C])C(=O)[O];93.0693:[C]1[C][C][C]([C])[C]1[C];95.0859:[C]1[C][C][C]([C])[C]1[C];97.0655:[C]([C][C])[C]([C])[C]=O;97.0996:[C]1[C][C][C]([C])[C]1[C];101.0596:[C]([C])[C]([C])C(=O)[O];113.0961:[C]1[C][C][C]([C])C1([C])[O];115.0751:[C]([C][C])[C]([C])C(=O)[O];116.0787:[C]([C][C])[C]([C])C(=O)[O];125.0962:[C]([C][C]C([C])([C])[O])[C][C];139.1103:[C]1[C][C]([C]([C])[C]1[C])[C]([C])[O];143.0698:[C]([C][C][C]([C])[O])[C]C(=O)[O];143.1068:[C]1[C][C]([C]C1([C])[O])[C]([C])[O];144.0714:[C]([C][C][C]([C])[O])[C]C(=O)[O];153.1281:[C]1[C][C]([C]([C])[C]1[C])C([C])([C])[O];167.1425:[C]([C])C([C])([C]1[C][C][C]([C])[C]1[C])[O] 272.198759376 CNP0087185 C15H28O4 55.0538:[C4H7]+;57.0696:[C4H7+H]+H+;69.0694:[C5H10-H]+;71.0855:[C5H10]+H+;73.0638:[C4H8O]+H+;81.0689:[C6H10-H]+;83.0485:[C5H7O]+;83.0854:[C6H10]+H+;87.0446:[C4H7O2]+;93.0693:[C7H11-2H]+;95.0859:[C7H11]+;97.0655:[C6H9O]+;97.0996:[C7H11+H]+H+;101.0596:[C5H9O2]+;113.0961:[C7H13O]+;115.0751:[C6H11O2]+;116.0787:[C6H11O2]+H+;125.0962:[C8H14O-H]+;139.1103:[C9H15O]+;143.0698:[C7H12O3-H]+;143.1068:[C8H14O2]+H+;144.0714:[C7H12O3]+;153.1281:[C10H17O]+;167.1425:[C11H19O]+ UHFFFAOYSA RMMAAUYRERZOAK 305.8769133912078 55.0538_235.9;57.0696_152.6;69.0694_166.5;71.0855_72.1;73.0638_208.1;81.0689_263.6;83.0485_115.2;83.0854_101.3;87.0446_74.9;93.0693_117.9;95.0859_58.3;97.0655_277.5;97.0996_63.8;101.0596_263.6;113.0961_59.7;115.0751_679.9;116.0787_130.4;125.0962_131.8;139.1103_222.0;143.0698_832.5;143.1068_59.7;144.0714_70.8;153.1281_122.1;167.1425_86.0 24 59 1118 1118_CNP0087185 0.9269039934048537 0.6404289132028532 InChI=1S/C15H28O4/c1-13(2,18)7-9-5-6-14(3)11(9)15(4,19)8-10(16)12(14)17/h9-12,16-19H,5-8H2,1-4H3 708.0;808.0;1056.0;1256.0;348.0;1244.0;1044.0;1244.0;1056.0;796.0;1244.0;1044.0;1244.0;1056.0;1156.0;796.0;1044.0;1044.0;1044.0;1592.0;1056.0;1044.0;1244.0;1044.0;1144.0;1044.0;796.0;1156.0 2 55.0538:[C]([C])([C])[C];57.0696:[C]([C])([C])[C];69.0694:[C][C][C]([C])[C];71.0855:[C][C][C]([C])[C];73.0638:C([C])([C])([C])[O];79.0545:[C]1[C][C][C][C]1[C];81.0689:[C]1[C][C][C][C]1[C];83.0485:[C]([C])[C][C]([C])[O];83.0854:[C]([C])[C][C]([C])[C];87.0446:[C]([C][C]([C])[O])[O];93.0693:[C]1[C][C]([C])[C][C]1[C];95.0859:[C]1[C][C]([C])[C][C]1[C];97.0655:[C][C][C][C][C]([C])[O];97.0996:[C][C][C][C][C]([C])[C];101.0596:[C]([C][C]([C])[O])[C][O];113.0961:[C][C][C][C]C([C])([C])[O];115.0751:[C]([C])[C]([C])[C]([C][O])[O];116.0787:[C]([C])[C]([C])[C]([C][O])[O];125.0962:[C]1[C][C][C]([C]1[C])[C]([C])[O];129.0541:[C]([C]C([C])([C])[O])([C][O])[O];135.1163:[C]1[C][C]([C][C]([C])[C])[C][C]1[C];139.1103:[C]1[C][C][C]([C]1[C])C([C])([C])[O];141.0519:[C]1([C]C([C])([C][C][C]1[O])[O])[O];143.0698:[C]1([C]C([C])([C][C][C]1[O])[O])[O];143.1068:[C]1[C][C][C]C1([C])[C]([C][O])[O];144.0714:[C]1([C]C([C])([C][C][C]1[O])[O])[O];153.1281:[C]1[C][C]([C]C([C])([C])[O])[C][C]1[C];167.1425:[C]1[C][C]([C]C([C])([C])[O])[C]C1([C])[C] 272.198759376 CNP0091976 C15H28O4 55.0538:[C4H7]+;57.0696:[C4H7+H]+H+;69.0694:[C5H8]+H+;71.0855:[C5H8+2H]+H+;73.0638:[C4H9O]+;79.0545:[C6H9-2H]+;81.0689:[C6H9]+;83.0485:[C5H9O-2H]+;83.0854:[C6H10]+H+;87.0446:[C4H8O2-H]+;93.0693:[C7H11-2H]+;95.0859:[C7H11]+;97.0655:[C6H11O-2H]+;97.0996:[C7H12]+H+;101.0596:[C5H7O2+H]+H+;113.0961:[C7H14O-H]+;115.0751:[C6H11O2]+;116.0787:[C6H11O2]+H+;125.0962:[C8H13O]+;129.0541:[C6H11O3-2H]+;135.1163:[C10H15]+;139.1103:[C9H15O]+;141.0519:[C7H11O3-2H]+;143.0698:[C7H11O3]+;143.1068:[C8H13O2+H]+H+;144.0714:[C7H11O3]+H+;153.1281:[C10H18O-H]+;167.1425:[C11H17O+H]+H+ UHFFFAOYSA OOVYFGQDUNZBAS 294.8125506014892 55.0538_235.9;57.0696_152.6;69.0694_166.5;71.0855_72.1;73.0638_208.1;79.0545_93.0;81.0689_263.6;83.0485_115.2;83.0854_101.3;87.0446_74.9;93.0693_117.9;95.0859_58.3;97.0655_277.5;97.0996_63.8;101.0596_263.6;113.0961_59.7;115.0751_679.9;116.0787_130.4;125.0962_131.8;129.0541_624.4;135.1163_131.8;139.1103_222.0;141.0519_69.4;143.0698_832.5;143.1068_59.7;144.0714_70.8;153.1281_122.1;167.1425_86.0 28 59 1118 1118_CNP0091976 0.6803886427077114 0.6280322562886802 InChI=1S/C15H28O4/c16-15(17)10-8-6-4-2-1-3-5-7-9-14-13-18-11-12-19-14/h14H,1-13H2,(H,16,17) 696.0;696.0;696.0;696.0;1144.0;896.0;708.0;696.0;348.0;896.0;708.0;696.0;348.0;696.0;808.0;348.0;348.0;896.0;708.0;708.0;348.0;1256.0;708.0;1268.0;708.0 2 55.0538:[C]([C])[C][C];57.0696:[C]([C])[C][C];69.0694:[C]([C])[C][C][C];71.0855:[C]([C])[C][C][C];73.0638:[C]([C])[C]O[C];81.0689:[C]([C])[C][C][C][C];83.0485:[C]([C])[C][C][C]=O;83.0854:[C]([C])[C][C][C][C];87.0446:[C]([C])[C]C(=O)[O];95.0859:[C]([C][C])[C][C][C][C];97.0655:[C]([C])[C][C][C][C]=O;97.0996:[C]([C][C])[C][C][C][C];101.0596:[C]([C])[C][C]C(=O)[O];111.1165:[C]([C][C][C])[C][C][C][C];113.0961:[C]([C])[C][C][C][C][C]=O;115.0751:[C]([C])[C][C][C]C(=O)[O];116.0787:[C]([C])[C][C][C]C(=O)[O];123.1177:[C]([C][C][C][C])[C][C][C][C];125.0962:[C]([C][C])[C][C][C][C][C]=O;139.1103:[C]([C][C][C])[C][C][C][C][C]=O;143.1068:[C]([C])[C][C][C]1[C]O[C][C]O1;149.1301:[C]([C][C][C][C][C][C])[C][C][C][C];153.1281:[C]([C][C][C][C])[C][C][C][C][C]=O;165.1626:[C]([C][C][C][C][C][C][C])[C][C][C][C];167.1425:[C]([C][C][C][C][C])[C][C][C][C][C]=O 272.198759376 CNP0363469 C15H28O4 55.0538:[C4H7]+;57.0696:[C4H8]+H+;69.0694:[C5H9]+;71.0855:[C5H10]+H+;73.0638:[C4H7O+H]+H+;81.0689:[C6H11-2H]+;83.0485:[C5H7O]+;83.0854:[C6H11]+;87.0446:[C4H7O2]+;95.0859:[C7H13-2H]+;97.0655:[C6H9O]+;97.0996:[C7H13]+;101.0596:[C5H9O2]+;111.1165:[C8H15]+;113.0961:[C7H11O+H]+H+;115.0751:[C6H11O2]+;116.0787:[C6H11O2]+H+;123.1177:[C9H17-2H]+;125.0962:[C8H13O]+;139.1103:[C9H15O]+;143.1068:[C8H15O2]+;149.1301:[C11H19-2H]+;153.1281:[C10H17O]+;165.1626:[C12H23-2H]+;167.1425:[C11H19O]+ UHFFFAOYSA YZVDRCFTSWHOPY 289.10592185869643 55.0538_235.9;57.0696_152.6;69.0694_166.5;71.0855_72.1;73.0638_208.1;81.0689_263.6;83.0485_115.2;83.0854_101.3;87.0446_74.9;95.0859_58.3;97.0655_277.5;97.0996_63.8;101.0596_263.6;111.1165_108.2;113.0961_59.7;115.0751_679.9;116.0787_130.4;123.1177_109.6;125.0962_131.8;139.1103_222.0;143.1068_59.7;149.1301_102.7;153.1281_122.1;165.1626_86.0;167.1425_86.0 25 59 1118 1118_CNP0363469 0.7961453370390801 0.5970202796004767 InChI=1S/C15H28O4/c1-12(2)14(6-5-13(3)18)7-9-15(19,11-17)8-4-10-16/h7,9,12,14,16-17,19H,4-6,8,10-11H2,1-3H3 796.0;696.0;796.0;696.0;448.0;796.0;796.0;696.0;696.0;796.0;960.0;696.0;696.0;896.0;696.0;696.0;696.0;796.0;1455.0;960.0;1291.0;696.0;696.0;448.0;348.0 2 55.0538:[C]([C])([C])[C];57.0696:[C]([C])([C])[C];69.0694:[C]([C])([C])[C][C];71.0855:[C]([C])([C])[C][C];73.0638:[C][C]C([C])=O;81.0689:[C]=[C][C][C]([C])[C];83.0485:[C]([C]C([C])=O)[C];83.0854:[C]=[C][C][C]([C])[C];87.0446:[C](=[C])[C]([C][O])[O];95.0859:[C]=[C][C]([C])[C]([C])[C];97.0655:[C]([C]C([C])=O)[C][C];97.0996:[C]=[C][C]([C])[C]([C])[C];101.0596:[C](=[C])C([C])([C][O])[O];111.0438:[C]([C][C][O])[C]([C]=[C])[O];111.1165:[C]([C])[C]([C]=[C])[C]([C])[C];113.0961:[C]([C]C([C])=O)[C][C][C];115.0751:[C]([C])C([C]=[C])([C][O])[O];116.0787:[C]([C])C([C]=[C])([C][O])[O];123.1177:[C]([C][C][C])[C]([C])[C]([C])[C];125.0962:[C]([C]C([C])=O)[C]([C])[C][C];135.1163:[C]([C][C][C])[C]([C]=[C])[C]([C])[C];139.1103:[C]([C]C([C])=O)[C]([C]=[C])[C][C];143.1068:[C](=[C][C][C]([C])[C])[C]([C][O])[O];144.0714:[C]([C][C][O])C([C]=[C])([C][O])[O];153.1281:[C]([C]C([C])=O)[C]([C]=[C])[C]([C])[C] 272.198759376 CNP0416003 C15H28O4 55.0538:[C4H8-H]+;57.0696:[C4H8]+H+;69.0694:[C5H10-H]+;71.0855:[C5H10]+H+;73.0638:[C4H7O+H]+H+;81.0689:[C6H10-H]+;83.0485:[C5H8O-H]+;83.0854:[C6H10]+H+;87.0446:[C4H6O2]+H+;95.0859:[C7H12-H]+;97.0655:[C6H9O]+;97.0996:[C7H12]+H+;101.0596:[C5H8O2]+H+;111.0438:[C6H9O2-2H]+;111.1165:[C8H14]+H+;113.0961:[C7H12O]+H+;115.0751:[C6H10O2]+H+;116.0787:[C6H10O2+H]+H+;123.1177:[C9H16-H]+;125.0962:[C8H13O]+;135.1163:[C10H17-2H]+;139.1103:[C9H14O]+H+;143.1068:[C8H14O2]+H+;144.0714:[C7H13O3-H]+;153.1281:[C10H17O]+ UHFFFAOYSA NJWSYBDDTXJWEX 274.82998934197184 55.0538_235.9;57.0696_152.6;69.0694_166.5;71.0855_72.1;73.0638_208.1;81.0689_263.6;83.0485_115.2;83.0854_101.3;87.0446_74.9;95.0859_58.3;97.0655_277.5;97.0996_63.8;101.0596_263.6;111.0438_693.8;111.1165_108.2;113.0961_59.7;115.0751_679.9;116.0787_130.4;123.1177_109.6;125.0962_131.8;135.1163_131.8;139.1103_222.0;143.1068_59.7;144.0714_70.8;153.1281_122.1 25 59 1118 1118_CNP0416003 0.7195529712089626 0.5684404203691504 InChI=1S/C15H28O4/c1-10(8-12(3)14(17)19-6)7-11(2)9-15(5,18)13(4)16/h8,10-11,13,16,18H,7,9H2,1-6H3 796.0;696.0;696.0;808.0;696.0;808.0;448.0;796.0;908.0;696.0;612.0;808.0;1160.0;808.0;960.0;796.0;448.0;796.0;696.0;708.0;796.0;696.0;796.0;908.0 2 55.0538:[C]([C])([C])[C];57.0696:[C]([C])([C])[C];69.0694:[C]([C])[C]=[C][C];71.0855:[C]([C])[C][C][C];73.0638:[C]([C])[C]([C])[O];81.0689:[C]([C])([C])[C]=[C][C];83.0485:[C]([C])C([C])([C])[O];83.0854:[C]([C])([C])[C]=[C][C];87.0446:[C]([C])C(=O)O[C];95.0859:[C]([C])([C][C]([C])[C])[C];97.0655:[C]([C])[C]=C([C])[C]=O;97.0996:[C]([C])([C][C]([C])[C])[C];101.0596:C([C])(=[C])C(=O)O[C];111.0438:[C][C]=C([C])C(=O)O[C];111.1165:[C]([C])([C][C][C])[C]=[C][C];113.0961:[C]([C])[C]C([C])([C][C])[O];115.0751:[C][C]C([C])([C]([C])[O])[O];116.0787:[C][C]C([C])([C]([C])[O])[O];123.1177:[C]([C])([C][C]([C])[C])[C]=[C][C];125.0962:[C]([C])([C])[C]C([C])([C][C])[O];139.1103:[C]([C])([C][C][C])[C]=C([C])[C]=O;143.1068:[C]([C])([C])[C]=C([C])C(=O)O[C];153.1281:[C]([C])([C][C]([C])[C])[C]=C([C])[C]=O;167.1425:[C]([C])([C][C]([C])[C][C]([C])[O])[C]=[C][C] 272.198759376 CNP0132124 C15H28O4 55.0538:[C4H8-H]+;57.0696:[C4H8]+H+;69.0694:[C5H8]+H+;71.0855:[C5H10]+H+;73.0638:[C4H7O+H]+H+;81.0689:[C6H10-H]+;83.0485:[C5H9O-2H]+;83.0854:[C6H10]+H+;87.0446:[C4H6O2]+H+;95.0859:[C7H13-2H]+;97.0655:[C6H7O+H]+H+;97.0996:[C7H13]+;101.0596:[C5H7O2+H]+H+;111.0438:[C6H8O2-H]+;111.1165:[C8H14]+H+;113.0961:[C7H13O]+;115.0751:[C6H12O2-H]+;116.0787:[C6H12O2]+;123.1177:[C9H16-H]+;125.0962:[C8H15O-2H]+;139.1103:[C9H13O+H]+H+;143.1068:[C8H13O2+H]+H+;153.1281:[C10H15O+H]+H+;167.1425:[C11H20O-H]+ UHFFFAOYSA CKWFXHNQQBEUKJ 261.67364829909013 55.0538_235.9;57.0696_152.6;69.0694_166.5;71.0855_72.1;73.0638_208.1;81.0689_263.6;83.0485_115.2;83.0854_101.3;87.0446_74.9;95.0859_58.3;97.0655_277.5;97.0996_63.8;101.0596_263.6;111.0438_693.8;111.1165_108.2;113.0961_59.7;115.0751_679.9;116.0787_130.4;123.1177_109.6;125.0962_131.8;139.1103_222.0;143.1068_59.7;153.1281_122.1;167.1425_86.0 24 59 1118 1118_CNP0132124 0.683899313874323 0.5476575229893682 InChI=1S/C15H28O4/c1-11(8-10-16)5-6-12(17)15(4)9-7-13(19-15)14(2,3)18/h8,12-13,16-18H,5-7,9-10H2,1-4H3 796.0;1060.0;696.0;1056.0;896.0;448.0;1244.0;348.0;908.0;1144.0;708.0;796.0;808.0;808.0;1056.0;796.0;1068.0;808.0;908.0;696.0;708.0;708.0 2 55.0538:C([C])([C])=[C];57.0696:[C][C][C][C];69.0694:[C][C]C([C])=[C];71.0855:[C][C]C([C])=[C];73.0638:[C]([C]=[C][C])[O];79.0545:[C][C]C([C])=[C][C];81.0689:[C][C]C([C])=[C][C];83.0485:[C][C][C]=[C][C][O];83.0854:[C][C]C([C])=[C][C];87.0446:C([C])([C])([C][O])[O];97.0655:[C]([C]C([C])=[C])[C][O];101.0596:[C]([C])(C([C])([C])[O])[O];113.0961:[C]([C]C([C])=[C][C])[C][O];115.0751:[C]([C][C]=[C][C][O])[C][O];116.0787:[C][C][C](C([C])([C])[O])[O];125.0962:[C]1[C][C]([C]([C])[C])O[C]1[C];139.1103:[C]([C]C([C])=[C])[C]([C]([C])[C])[O];143.0698:C([C])([C])([C]O[C]([C])[C][O])[O];143.1068:[C]1[C][C](C([C])([C])[O])O[C]1[C];144.0714:C([C])([C])([C]O[C]([C])[C][O])[O];153.1281:[C]([C]C([C])=[C])[C]([C]([C])[C][C])[O];167.1425:[C]([C]C([C])=[C][C])[C]([C]([C])[C][C])[O] 272.198759376 CNP0434993 C15H28O4 55.0538:[C4H5+H]+H+;57.0696:[C4H7+H]+H+;69.0694:[C5H8]+H+;71.0855:[C5H8+2H]+H+;73.0638:[C4H7O+H]+H+;79.0545:[C6H9-2H]+;81.0689:[C6H9]+;83.0485:[C5H8O-H]+;83.0854:[C6H9+H]+H+;87.0446:[C4H8O2-H]+;97.0655:[C6H10O-H]+;101.0596:[C5H10O2-H]+;113.0961:[C7H10O+2H]+H+;115.0751:[C6H10O2]+H+;116.0787:[C6H12O2]+;125.0962:[C8H12O]+H+;139.1103:[C9H14O]+H+;143.0698:[C7H13O3-2H]+;143.1068:[C8H15O2]+;144.0714:[C7H13O3-H]+;153.1281:[C10H17O]+;167.1425:[C11H18O]+H+ UHFFFAOYSA VLKSJGHISJJPQV 252.10653029565628 55.0538_235.9;57.0696_152.6;69.0694_166.5;71.0855_72.1;73.0638_208.1;79.0545_93.0;81.0689_263.6;83.0485_115.2;83.0854_101.3;87.0446_74.9;97.0655_277.5;101.0596_263.6;113.0961_59.7;115.0751_679.9;116.0787_130.4;125.0962_131.8;139.1103_222.0;143.0698_832.5;143.1068_59.7;144.0714_70.8;153.1281_122.1;167.1425_86.0 22 59 1118 1118_CNP0434993 0.6103695738305878 0.5464310370045454 InChI=1S/C15H28O4/c1-9-6-12(17)13-11(9)7-10(15(3,19)8-16)4-5-14(13,2)18/h9-13,16-19H,4-8H2,1-3H3 1044.0;1144.0;1392.0;1492.0;696.0;1156.0;1056.0;1044.0;1256.0;796.0;1156.0;1056.0;796.0;1256.0;796.0;696.0;796.0;696.0;1044.0;1044.0;1244.0;696.0;1144.0;1044.0;1044.0 2 55.0538:[C]([C])[C][C];57.0696:[C]([C])[C][C];69.0694:[C]([C])([C])[C][C];71.0855:[C]([C])([C])[C][C];73.0638:[C]([C])[C]([C])[O];79.0545:[C]1([C])[C][C][C][C]1;81.0689:[C]1([C])[C][C][C][C]1;83.0485:[C]1[C][C]([C][C]1)[O];83.0854:[C]1([C])[C][C][C][C]1;87.0446:C([C])([C][O])([C])[O];93.0693:[C]1([C])[C][C][C][C]1[C];95.0859:[C]1([C])[C][C][C][C]1[C];97.0655:[C]1([C])[C][C]([C][C]1)[O];97.0996:[C]1([C])[C][C][C][C]1[C];101.0596:[C]([C])C([C])([C][O])[O];113.0961:[C]1([C])[C][C]([C][C]1[C])[O];115.0751:[C]([C])([C])C([C])([C][O])[O];116.0787:[C]([C])([C])C([C])([C][O])[O];125.0962:[C]1([C])[C][C]([C][C]1[C][C])[O];139.1103:[C]1([C])[C][C]([C][C]1[C][C][C])[O];143.0698:[C]([C][C]C([C])([C][O])[O])[C][O];143.1068:[C]1([C])[C][C]([C]([C]1)[C]([C])[O])[O];144.0714:[C]([C][C]C([C])([C][O])[O])[C][O];153.1281:[C]1[C][C][C][C]([C][C])[C]C1([C])[O];167.1425:[C]1[C][C][C][C]([C]([C])[C])[C]C1([C])[O] 272.198759376 CNP0360002 C15H28O4 55.0538:[C4H7]+;57.0696:[C4H7+H]+H+;69.0694:[C5H9]+;71.0855:[C5H9+H]+H+;73.0638:[C4H8O]+H+;79.0545:[C6H8-H]+;81.0689:[C6H8]+H+;83.0485:[C5H7O]+;83.0854:[C6H8+2H]+H+;87.0446:[C4H8O2-H]+;93.0693:[C7H10-H]+;95.0859:[C7H10]+H+;97.0655:[C6H10O-H]+;97.0996:[C7H10+2H]+H+;101.0596:[C5H10O2-H]+;113.0961:[C7H12O]+H+;115.0751:[C6H12O2-H]+;116.0787:[C6H12O2]+;125.0962:[C8H13O]+;139.1103:[C9H15O]+;143.0698:[C7H13O3-2H]+;143.1068:[C8H14O2]+H+;144.0714:[C7H13O3-H]+;153.1281:[C10H17O]+;167.1425:[C11H19O]+ UHFFFAOYSA RDBZPQHLQRBYGV 251.54193451615868 55.0538_235.9;57.0696_152.6;69.0694_166.5;71.0855_72.1;73.0638_208.1;79.0545_93.0;81.0689_263.6;83.0485_115.2;83.0854_101.3;87.0446_74.9;93.0693_117.9;95.0859_58.3;97.0655_277.5;97.0996_63.8;101.0596_263.6;113.0961_59.7;115.0751_679.9;116.0787_130.4;125.0962_131.8;139.1103_222.0;143.0698_832.5;143.1068_59.7;144.0714_70.8;153.1281_122.1;167.1425_86.0 25 59 1118 1118_CNP0360002 0.6302234957132488 0.5461042825274426 InChI=1S/C15H28O4/c1-13(17)6-4-10(15(3,19)9-16)8-12-11(13)5-7-14(12,2)18/h10-12,16-19H,4-9H2,1-3H3 1044.0;1144.0;1392.0;1592.0;696.0;1156.0;1056.0;1044.0;1256.0;796.0;1156.0;1056.0;796.0;1256.0;796.0;696.0;796.0;696.0;1044.0;1044.0;1244.0;696.0;1144.0;1044.0;1056.0 2 55.0538:[C][C][C][C];57.0696:[C][C][C][C];69.0694:[C][C][C][C][C];71.0855:[C][C][C][C][C];73.0638:[C]([C])[C]([C])[O];79.0545:[C]1[C][C][C][C]1[C];81.0689:[C]1[C][C][C][C]1[C];83.0485:[C]1[C][C][C][C]1[O];83.0854:[C]1[C][C][C][C]1[C];87.0446:C([C])([C][O])([C])[O];93.0693:[C]1[C][C][C]([C])[C]1[C];95.0859:[C]1[C][C][C]([C])[C]1[C];97.0655:[C]1[C][C][C]C1([C])[O];97.0996:[C]1[C][C][C]([C])[C]1[C];101.0596:[C]([C])C([C])([C][O])[O];113.0961:[C]1[C][C][C]([C])C1([C])[O];115.0751:[C]([C])([C])C([C])([C][O])[O];116.0787:[C]([C])([C])C([C])([C][O])[O];125.0962:[C]1[C][C][C]([C][C])C1([C])[O];139.1103:[C]1[C][C][C]([C][C][C])C1([C])[O];143.0698:[C]([C][C]C([C])([C][O])[O])[C][O];143.1068:[C]1[C][C]([C]C1([C])[O])[C]([C])[O];144.0714:[C]([C][C]C([C])([C][O])[O])[C][O];153.1281:[C][C][C][C][C]1[C][C][C]C1([C])[O];167.1425:[C]([C])[C]([C])[C]1[C][C]C([C])([C]1[C])[O] 272.198759376 CNP0202421 C15H28O4 55.0538:[C4H7]+;57.0696:[C4H7+H]+H+;69.0694:[C5H8]+H+;71.0855:[C5H8+2H]+H+;73.0638:[C4H8O]+H+;79.0545:[C6H8-H]+;81.0689:[C6H8]+H+;83.0485:[C5H7O]+;83.0854:[C6H8+2H]+H+;87.0446:[C4H8O2-H]+;93.0693:[C7H10-H]+;95.0859:[C7H10]+H+;97.0655:[C6H10O-H]+;97.0996:[C7H10+2H]+H+;101.0596:[C5H10O2-H]+;113.0961:[C7H12O]+H+;115.0751:[C6H12O2-H]+;116.0787:[C6H12O2]+;125.0962:[C8H13O]+;139.1103:[C9H15O]+;143.0698:[C7H13O3-2H]+;143.1068:[C8H14O2]+H+;144.0714:[C7H13O3-H]+;153.1281:[C10H17O]+;167.1425:[C11H18O]+H+ UHFFFAOYSA YPCHDQUGYDAPIS 251.3915176333022 55.0538_235.9;57.0696_152.6;69.0694_166.5;71.0855_72.1;73.0638_208.1;79.0545_93.0;81.0689_263.6;83.0485_115.2;83.0854_101.3;87.0446_74.9;93.0693_117.9;95.0859_58.3;97.0655_277.5;97.0996_63.8;101.0596_263.6;113.0961_59.7;115.0751_679.9;116.0787_130.4;125.0962_131.8;139.1103_222.0;143.0698_832.5;143.1068_59.7;144.0714_70.8;153.1281_122.1;167.1425_86.0 25 59 1118 1118_CNP0202421 0.6423254848115564 0.5452767367935104 InChI=1S/C15H28O4/c1-12(2,17)15(19)8-7-14(4,18)10-5-6-11(16)13(10,3)9-15/h10-11,16-19H,5-9H2,1-4H3 1056.0;1256.0;1392.0;1592.0;696.0;1156.0;1056.0;1044.0;1256.0;796.0;1156.0;1056.0;796.0;1256.0;796.0;696.0;796.0;696.0;1056.0;1056.0;1244.0;696.0;1144.0;1056.0;1056.0 2 55.0538:[C][C][C][C];57.0696:[C][C][C][C];69.0694:[C]([C])[C]([C])[C];71.0855:[C]([C])[C]([C])[C];73.0638:[C][C][C]([C])[O];79.0545:[C]1[C][C][C]([C])[C]1;81.0689:[C]1[C][C][C]([C])[C]1;83.0485:[C]1[C][C][C][C]1[O];83.0854:[C]1[C][C][C]([C])[C]1;87.0446:C([C])([C])([C][O])[O];93.0693:[C]1[C][C]C([C])([C])[C]1;95.0859:[C]1[C][C]C([C])([C])[C]1;97.0655:[C]1[C][C][C]([C])[C]1[O];97.0996:[C]1[C][C]C([C])([C])[C]1;101.0596:C([C])([C])([C]([C])[O])[O];113.0961:[C]1[C][C]C([C])([C])[C]1[O];115.0751:C([C])([C])(C([C])([C])[O])[O];116.0787:C([C])([C])(C([C])([C])[O])[O];125.0962:[C]1[C][C]([C]([C])[C]1)[C]([C])[O];139.1103:[C]1[C][C]([C]([C])[C]1)C([C])([C])[O];143.0698:[C]([C][C]([C])[O])[C]([C]([C])[O])[O];143.1068:[C]1[C][C]([C]([C])[C]1[O])[C]([C])[O];144.0714:[C]([C][C]([C])[O])[C]([C]([C])[O])[O];153.1281:[C]1[C][C](C([C])([C])[C]1)C([C])([C])[O];167.1425:[C]1[C][C](C([C])([C])[C]1)C([C])([C][C])[O] 272.198759376 CNP0434736 C15H28O4 55.0538:[C4H6]+H+;57.0696:[C4H6+2H]+H+;69.0694:[C5H8]+H+;71.0855:[C5H8+2H]+H+;73.0638:[C4H8O]+H+;79.0545:[C6H8-H]+;81.0689:[C6H8]+H+;83.0485:[C5H7O]+;83.0854:[C6H8+2H]+H+;87.0446:[C4H8O2-H]+;93.0693:[C7H10-H]+;95.0859:[C7H10]+H+;97.0655:[C6H10O-H]+;97.0996:[C7H10+2H]+H+;101.0596:[C5H10O2-H]+;113.0961:[C7H12O]+H+;115.0751:[C6H12O2-H]+;116.0787:[C6H12O2]+;125.0962:[C8H12O]+H+;139.1103:[C9H14O]+H+;143.0698:[C7H13O3-2H]+;143.1068:[C8H14O2]+H+;144.0714:[C7H13O3-H]+;153.1281:[C10H16O]+H+;167.1425:[C11H18O]+H+ UHFFFAOYSA UVYFMOMYWRYITK 251.01056845450915 55.0538_235.9;57.0696_152.6;69.0694_166.5;71.0855_72.1;73.0638_208.1;79.0545_93.0;81.0689_263.6;83.0485_115.2;83.0854_101.3;87.0446_74.9;93.0693_117.9;95.0859_58.3;97.0655_277.5;97.0996_63.8;101.0596_263.6;113.0961_59.7;115.0751_679.9;116.0787_130.4;125.0962_131.8;139.1103_222.0;143.0698_832.5;143.1068_59.7;144.0714_70.8;153.1281_122.1;167.1425_86.0 25 59 1118 1118_CNP0434736 0.6419704524231171 0.5409573000086236 InChI=1S/C15H28O4/c1-6-14(4,18)9-7-11(16)15(5)10-8-12(19-15)13(2,3)17/h6,11-12,16-18H,1,7-10H2,2-5H3 808.0;1156.0;808.0;1068.0;1268.0;448.0;1244.0;348.0;908.0;1144.0;708.0;796.0;808.0;808.0;1068.0;1168.0;1068.0;796.0;908.0;696.0;708.0;708.0 2 55.0538:[C](=[C])[C][C];57.0696:[C]([C])[C][C];69.0694:[C](=[C])[C]([C])[C];71.0855:[C]([C])[C]([C])[C];73.0638:[C](=[C])[C]([C])[O];79.0545:[C](=[C])[C]([C])[C][C];81.0689:[C](=[C])[C]([C])[C][C];83.0485:[C](=[C])[C]([C][C])[O];83.0854:[C](=[C])[C]([C])[C][C];87.0446:C([C])([C])([C][O])[O];97.0655:[C][C][C]([C]([C])[C])[O];101.0596:[C]([C][C][O])[C]([C])[O];113.0961:[C](=[C])C([C])([C][C][C])[O];115.0751:[C]1[C][C]OC1([C])[C][O];116.0787:[C][C][C](C([C])([C])[O])[O];125.0962:[C]1[C][C]([C]([C])[C])O[C]1[C];139.1103:[C](=[C])C([C])([C][C][C][C][C])[O];143.0698:C([C])([C])([C]O[C]([C])[C][O])[O];143.1068:[C]1[C][C](C([C])([C])[O])O[C]1[C];144.0714:C([C])([C])([C]O[C]([C])[C][O])[O];153.1281:[C](=[C])C([C])([C][C][C][C]([C])[C])[O];167.1425:[C](=[C])C([C])([C][C][C][C]([C])[C][C])[O] 272.198759376 CNP0137691 C15H28O4 55.0538:[C4H5+H]+H+;57.0696:[C4H7+H]+H+;69.0694:[C5H7+H]+H+;71.0855:[C5H8+2H]+H+;73.0638:[C4H7O+H]+H+;79.0545:[C6H9-2H]+;81.0689:[C6H9]+;83.0485:[C5H8O-H]+;83.0854:[C6H9+H]+H+;87.0446:[C4H8O2-H]+;97.0655:[C6H10O-H]+;101.0596:[C5H10O2-H]+;113.0961:[C7H10O+2H]+H+;115.0751:[C6H10O2]+H+;116.0787:[C6H12O2]+;125.0962:[C8H12O]+H+;139.1103:[C9H14O]+H+;143.0698:[C7H13O3-2H]+;143.1068:[C8H15O2]+;144.0714:[C7H13O3-H]+;153.1281:[C10H16O]+H+;167.1425:[C11H18O]+H+ UHFFFAOYSA HSXGLWCOJRXCCK 249.0221757547701 55.0538_235.9;57.0696_152.6;69.0694_166.5;71.0855_72.1;73.0638_208.1;79.0545_93.0;81.0689_263.6;83.0485_115.2;83.0854_101.3;87.0446_74.9;97.0655_277.5;101.0596_263.6;113.0961_59.7;115.0751_679.9;116.0787_130.4;125.0962_131.8;139.1103_222.0;143.0698_832.5;143.1068_59.7;144.0714_70.8;153.1281_122.1;167.1425_86.0 22 59 1118 1118_CNP0137691 0.5968018874595475 0.5398592496860429 InChI=1S/C15H28O4/c1-13(2,17)11-7-10-9(5-6-14(10,3)18)15(4,19)8-12(11)16/h9-12,16-19H,5-8H2,1-4H3 1056.0;1256.0;1056.0;1156.0;696.0;1244.0;696.0;1156.0;1056.0;1144.0;1044.0;1256.0;796.0;1056.0;1156.0;1056.0;796.0;1256.0;1156.0;796.0;696.0;796.0;696.0;1044.0 2 55.0538:[C]([C])[C][C];57.0696:[C]([C])[C][C];69.0694:[C]([C])[C]([C])[C];73.0638:[C]([C])[C]([C])[O];79.0545:[C]1[C][C][C][C]1[C];81.0689:[C]1[C][C][C][C]1[C];83.0485:[C]1[C][C][C][C]1[O];83.0854:[C]1[C][C][C][C]1[C];87.0446:[C]([C][C]([C])[O])[O];93.0693:[C]1[C][C][C]([C])[C]1[C];95.0859:[C]1[C][C][C]([C])[C]1[C];97.0655:[C]1[C][C][C]C1([C])[O];97.0996:[C]1[C][C][C]([C])[C]1[C];101.0596:[C]([C]C([C])([C])[O])[O];113.0961:[C]1[C][C][C]([C])C1([C])[O];115.0751:[C]([C])([C][O])C([C])([C])[O];116.0787:[C]([C])([C][O])C([C])([C])[O];125.0962:[C]1[C][C][C]([C][C])C1([C])[O];139.1103:[C]1[C][C]([C][C]1[C])C([C])([C])[O];143.0698:[C]([C][C]([C])[O])([C][C]([C])[O])[O];143.1068:[C]1[C][C]([C]C1([C])[O])[C]([C])[O];144.0714:[C]([C][C]([C])[O])([C][C]([C])[O])[O];153.1281:[C]1[C][C]([C]([C])[C]1[C])C([C])([C])[O];167.1425:[C]1[C][C][C]([C][C][C]([C])[C])C1([C])[O] 272.198759376 CNP0283388 C15H28O4 55.0538:[C4H6]+H+;57.0696:[C4H6+2H]+H+;69.0694:[C5H7+H]+H+;73.0638:[C4H8O]+H+;79.0545:[C6H8-H]+;81.0689:[C6H8]+H+;83.0485:[C5H7O]+;83.0854:[C6H8+2H]+H+;87.0446:[C4H8O2-H]+;93.0693:[C7H10-H]+;95.0859:[C7H10]+H+;97.0655:[C6H10O-H]+;97.0996:[C7H10+2H]+H+;101.0596:[C5H10O2-H]+;113.0961:[C7H12O]+H+;115.0751:[C6H12O2-H]+;116.0787:[C6H12O2]+;125.0962:[C8H13O]+;139.1103:[C9H14O]+H+;143.0698:[C7H13O3-2H]+;143.1068:[C8H14O2]+H+;144.0714:[C7H13O3-H]+;153.1281:[C10H16O]+H+;167.1425:[C11H17O+H]+H+ UHFFFAOYSA HASSBFRDJUITDM 248.5167035476053 55.0538_235.9;57.0696_152.6;69.0694_166.5;73.0638_208.1;79.0545_93.0;81.0689_263.6;83.0485_115.2;83.0854_101.3;87.0446_74.9;93.0693_117.9;95.0859_58.3;97.0655_277.5;97.0996_63.8;101.0596_263.6;113.0961_59.7;115.0751_679.9;116.0787_130.4;125.0962_131.8;139.1103_222.0;143.0698_832.5;143.1068_59.7;144.0714_70.8;153.1281_122.1;167.1425_86.0 24 59 1118 1118_CNP0283388 0.632744615275 0.5360515859126261 InChI=1S/C15H28O4/c1-12(2,17)10-6-9-13(3)7-5-8-14(4,18)15(13,19)11(10)16/h10-11,16-19H,5-9H2,1-4H3 1044.0;1144.0;1044.0;1156.0;1144.0;696.0;1492.0;696.0;1156.0;1392.0;1056.0;1044.0;1044.0;1156.0;1592.0;1056.0;1392.0;796.0;1156.0;1592.0;796.0;696.0;1156.0;1592.0 2 55.0538:[C]([C])[C][C];57.0696:[C]([C])[C][C];69.0694:[C]([C])[C]([C])[C];71.0855:[C]([C])[C]([C])[C];73.0638:[C]([C])[C]([C])[O];81.0689:[C][C][C][C]([C])[C];83.0485:[C][C]C([C])([C])[O];83.0854:[C]([C])[C]([C])[C][C];87.0446:[C]([C][C]([C])[O])[O];95.0859:[C]([C][C])[C]([C])[C][C];97.0655:[C]([C])([C])C([C])([C])[O];97.0996:[C]([C][C])[C]([C])[C][C];101.0596:[C]([C]C([C])([C])[O])[O];113.0961:[C][C][C]([C])C([C])([C])[O];115.0397:C([C])([C])([C]([C][O])[O])[O];115.0751:[C]([C])([C][O])C([C])([C])[O];116.0787:[C]([C])([C][O])C([C])([C])[O];125.0962:[C]1[C][C][C]([C])[C]([C]1[C])[O];129.0541:[C]([C]C([C])([C])[O])([C][O])[O];139.1103:[C]1[C][C][C]([C])[C](C1([C])[C])[O];143.0698:[C]([C])([C])C([C][O])([C]([C])[O])[O];143.1068:[C]1[C][C]C([C])([C]([C]1[C])[O])[O];144.0714:[C]([C])([C])C([C][O])([C]([C])[O])[O];153.1281:[C]1[C][C][C]([C])[C](C1([C])[C][C])[O] 272.198759376 CNP0166022 C15H28O4 55.0538:[C4H7]+;57.0696:[C4H7+H]+H+;69.0694:[C5H9]+;71.0855:[C5H9+H]+H+;73.0638:[C4H8O]+H+;81.0689:[C6H10-H]+;83.0485:[C5H7O]+;83.0854:[C6H11]+;87.0446:[C4H7O2]+;95.0859:[C7H13-2H]+;97.0655:[C6H9O]+;97.0996:[C7H13]+;101.0596:[C5H10O2-H]+;113.0961:[C7H11O+H]+H+;115.0397:[C5H9O3-2H]+;115.0751:[C6H12O2-H]+;116.0787:[C6H12O2]+;125.0962:[C8H11O+H]+H+;129.0541:[C6H11O3-2H]+;139.1103:[C9H13O+H]+H+;143.0698:[C7H12O3-H]+;143.1068:[C8H14O2]+H+;144.0714:[C7H12O3]+;153.1281:[C10H15O+H]+H+ UHFFFAOYSA RUKMOTJZKIZKKI 246.76389844194583 55.0538_235.9;57.0696_152.6;69.0694_166.5;71.0855_72.1;73.0638_208.1;81.0689_263.6;83.0485_115.2;83.0854_101.3;87.0446_74.9;95.0859_58.3;97.0655_277.5;97.0996_63.8;101.0596_263.6;113.0961_59.7;115.0397_62.4;115.0751_679.9;116.0787_130.4;125.0962_131.8;129.0541_624.4;139.1103_222.0;143.0698_832.5;143.1068_59.7;144.0714_70.8;153.1281_122.1 24 59 1118 1118_CNP0166022 0.6631010004760686 0.5331136336403492 InChI=1S/C15H28O4/c1-9-11-6-10(15(3,19)8-16)4-5-14(2,18)12(11)7-13(9)17/h9-13,16-19H,4-8H2,1-3H3 1044.0;1144.0;1044.0;696.0;1244.0;696.0;1156.0;1144.0;1056.0;1044.0;1256.0;796.0;1044.0;1156.0;1056.0;796.0;1044.0;1256.0;796.0;696.0;796.0;696.0;1044.0 2 55.0538:[C][C][C][C];57.0696:[C][C][C][C];73.0638:[C]([C])[C]([C])[O];79.0545:[C]1([C])[C][C][C][C]1;81.0689:[C]1([C])[C][C][C][C]1;83.0485:[C]1[C][C]([C][C]1)[O];83.0854:[C]1([C])[C][C][C][C]1;87.0446:C([C])([C][O])([C])[O];93.0693:[C]1([C])[C]([C])[C][C][C]1;95.0859:[C]1([C])[C]([C])[C][C][C]1;97.0655:[C]1([C])[C][C][C][C]1[O];97.0996:[C]1([C])[C]([C])[C][C][C]1;101.0596:[C]([C])C([C])([C][O])[O];113.0961:[C]1([C])[C]([C])[C][C][C]1[O];115.0751:[C]([C])([C])C([C])([C][O])[O];116.0787:[C]([C])([C])C([C])([C][O])[O];125.0962:[C]1([C])[C]([C][C])[C][C][C]1[O];139.1103:[C]1([C])[C]([C][C][C])[C][C][C]1[O];143.0698:[C]([C][C]C([C])([C][O])[O])[C][O];143.1068:[C]1([C])[C][C]([C][C]1[O])[C]([C])[O];144.0714:[C]([C][C]C([C])([C][O])[O])[C][O];153.1281:[C]1[C][C][C][C]([C][C])[C]C1([C])[O];167.1425:[C]1[C][C][C][C]([C][C])[C]([C])C1([C])[O] 272.198759376 CNP0354829 C15H28O4 55.0538:[C4H7]+;57.0696:[C4H7+H]+H+;73.0638:[C4H8O]+H+;79.0545:[C6H8-H]+;81.0689:[C6H8]+H+;83.0485:[C5H7O]+;83.0854:[C6H8+2H]+H+;87.0446:[C4H8O2-H]+;93.0693:[C7H10-H]+;95.0859:[C7H10]+H+;97.0655:[C6H10O-H]+;97.0996:[C7H10+2H]+H+;101.0596:[C5H10O2-H]+;113.0961:[C7H12O]+H+;115.0751:[C6H12O2-H]+;116.0787:[C6H12O2]+;125.0962:[C8H13O]+;139.1103:[C9H15O]+;143.0698:[C7H13O3-2H]+;143.1068:[C8H14O2]+H+;144.0714:[C7H13O3-H]+;153.1281:[C10H17O]+;167.1425:[C11H19O]+ UHFFFAOYSA WTIPTDQVDAVYRV 245.41145294006537 55.0538_235.9;57.0696_152.6;73.0638_208.1;79.0545_93.0;81.0689_263.6;83.0485_115.2;83.0854_101.3;87.0446_74.9;93.0693_117.9;95.0859_58.3;97.0655_277.5;97.0996_63.8;101.0596_263.6;113.0961_59.7;115.0751_679.9;116.0787_130.4;125.0962_131.8;139.1103_222.0;143.0698_832.5;143.1068_59.7;144.0714_70.8;153.1281_122.1;167.1425_86.0 23 59 1118 1118_CNP0354829 0.6367522567558112 0.5178221547203139 InChI=1S/C15H28O4/c1-18-14(16)12-10-8-6-4-3-5-7-9-11-13-15(17)19-2/h3-13H2,1-2H3 796.0;696.0;796.0;708.0;696.0;1191.0;348.0;708.0;796.0;348.0;708.0;708.0;796.0;708.0;348.0;796.0;808.0;348.0;348.0;708.0 2 55.0538:[C]([C])[C][C];57.0696:[C]([C])[C][C];69.0694:[C]([C])[C][C][C];71.0855:[C]([C])[C][C][C];73.0638:[C]([C])[C]O[C];83.0485:[C]([C])[C][C][C]=O;83.0854:[C]([C])[C][C][C][C];87.0446:[C]([C])C(=O)O[C];97.0655:[C]([C])[C][C][C][C]=O;97.0996:[C][C][C][C][C][C][C];101.0596:[C]([C])[C]C(=O)O[C];111.1165:[C]([C][C][C][C][C][C])[C];113.0961:[C]([C])[C][C][C][C][C]=O;115.0751:[C]([C])[C][C]C(=O)O[C];116.0787:[C]([C])[C][C]C(=O)O[C];125.0962:[C][C][C][C][C][C][C][C]=O;139.1103:[C]([C][C][C][C][C][C][C]=O)[C];143.1068:[C]([C])[C][C][C][C]C(=O)O[C];153.1281:[C]([C][C][C][C][C][C][C]=O)[C][C];167.1425:[C]([C][C][C][C][C][C][C]=O)[C][C][C] 272.198759376 CNP0144654 C15H28O4 55.0538:[C4H8-H]+;57.0696:[C4H8]+H+;69.0694:[C5H10-H]+;71.0855:[C5H10]+H+;73.0638:[C4H7O+H]+H+;83.0485:[C5H7O]+;83.0854:[C6H12-H]+;87.0446:[C4H7O2]+;97.0655:[C6H9O]+;97.0996:[C7H14-H]+;101.0596:[C5H9O2]+;111.1165:[C8H16-H]+;113.0961:[C7H11O+H]+H+;115.0751:[C6H11O2]+;116.0787:[C6H11O2]+H+;125.0962:[C8H13O]+;139.1103:[C9H15O]+;143.1068:[C8H15O2]+;153.1281:[C10H17O]+;167.1425:[C11H19O]+ UHFFFAOYSA WWSBQOYADFGDQE 238.37223311418504 55.0538_235.9;57.0696_152.6;69.0694_166.5;71.0855_72.1;73.0638_208.1;83.0485_115.2;83.0854_101.3;87.0446_74.9;97.0655_277.5;97.0996_63.8;101.0596_263.6;111.1165_108.2;113.0961_59.7;115.0751_679.9;116.0787_130.4;125.0962_131.8;139.1103_222.0;143.1068_59.7;153.1281_122.1;167.1425_86.0 20 59 1118 1118_CNP0144654 1.0 0.5016891365858832 InChI=1S/C15H28O4/c1-13(2,18)9-5-7-14(3)8-6-10(16)15(4,19)12(14)11(9)17/h9-12,16-19H,5-8H2,1-4H3 1044.0;1144.0;1044.0;1044.0;1144.0;696.0;1592.0;696.0;1492.0;1156.0;1056.0;1044.0;796.0;1056.0;1056.0;1056.0;796.0;1144.0;1592.0;796.0;696.0;1044.0 2 55.0538:[C]([C])([C])[C];57.0696:[C]([C])([C])[C];69.0694:[C]([C])[C]([C])[C];71.0855:[C]([C])[C]([C])[C];73.0638:C([C])([C])([C])[O];81.0689:[C][C][C][C]([C])[C];83.0485:[C][C]C([C])([C])[O];83.0854:[C]([C])[C]([C])[C][C];87.0446:[C]([C])([C]([C])[O])[O];97.0655:[C]([C])([C])C([C])([C])[O];101.0596:[C]([C]C([C])([C])[O])[O];113.0961:[C]1[C][C][C]([C][C]1[C])[O];115.0397:[C]([C][O])C([C])([C][O])[O];115.0751:[C]([C])([C][O])C([C])([C])[O];116.0787:[C]([C])([C][O])C([C])([C])[O];125.0962:[C]1[C][C][C]([C]C1([C])[C])[O];139.1103:[C]1[C][C][C]([C]C1([C])[C][C])[O];143.0698:[C][C][C](C([C])([C][C][O])[O])[O];143.1068:[C]1[C][C](C([C])([C][C]1[C])[O])[O];144.0714:[C][C][C](C([C])([C][C][O])[O])[O];153.1281:[C]1[C][C]([C][C][C]1[C])C([C])([C])[O];167.1425:[C]1[C][C]([C][C]C1([C])[C])C([C])([C])[O] 272.198759376 CNP0236150 C15H28O4 55.0538:[C4H7]+;57.0696:[C4H7+H]+H+;69.0694:[C5H9]+;71.0855:[C5H9+H]+H+;73.0638:[C4H8O]+H+;81.0689:[C6H10-H]+;83.0485:[C5H7O]+;83.0854:[C6H11]+;87.0446:[C4H8O2-H]+;97.0655:[C6H9O]+;101.0596:[C5H10O2-H]+;113.0961:[C7H11O+H]+H+;115.0397:[C5H9O3-2H]+;115.0751:[C6H12O2-H]+;116.0787:[C6H12O2]+;125.0962:[C8H13O]+;139.1103:[C9H15O]+;143.0698:[C7H13O3-2H]+;143.1068:[C8H14O2]+H+;144.0714:[C7H13O3-H]+;153.1281:[C10H16O]+H+;167.1425:[C11H18O]+H+ UHFFFAOYSA BZKYJRNQZFWJTD 230.94562240523803 55.0538_235.9;57.0696_152.6;69.0694_166.5;71.0855_72.1;73.0638_208.1;81.0689_263.6;83.0485_115.2;83.0854_101.3;87.0446_74.9;97.0655_277.5;101.0596_263.6;113.0961_59.7;115.0397_62.4;115.0751_679.9;116.0787_130.4;125.0962_131.8;139.1103_222.0;143.0698_832.5;143.1068_59.7;144.0714_70.8;153.1281_122.1;167.1425_86.0 22 59 1118 1118_CNP0236150 0.6483588757126013 0.5010995584264432 InChI=1S/C15H28O4/c1-3-18-14(16)12-10-8-6-5-7-9-11-13-15(17)19-4-2/h3-13H2,1-2H3 796.0;696.0;796.0;808.0;696.0;908.0;348.0;808.0;796.0;348.0;808.0;808.0;796.0;1291.0;348.0;796.0;708.0;348.0;348.0;808.0 2 55.0538:[C]([C])[C][C];57.0696:[C]([C])[C][C];69.0694:[C]([C])[C][C][C];71.0855:[C]([C])[C][C][C];73.0638:[C]([C])[C][C]=O;83.0485:[C]([C])[C][C][C]=O;83.0854:[C][C][C][C][C][C];87.0446:[C]([C])OC([C])=O;97.0655:[C]([C])[C][C][C][C]=O;97.0996:[C]([C][C][C][C][C])[C];101.0596:[C]([C])OC([C][C])=O;111.1165:[C]([C][C][C][C][C])[C][C];113.0961:[C][C][C][C][C][C][C]=O;115.0751:[C]([C])OC([C][C][C])=O;116.0787:[C]([C])OC([C][C][C])=O;125.0962:[C]([C][C][C][C][C][C]=O)[C];139.1103:[C]([C][C][C][C][C][C]=O)[C][C];143.1068:[C]([C])OC([C][C][C][C][C])=O;153.1281:[C]([C][C][C][C][C][C]=O)[C][C][C];167.1425:[C]([C])O[C][C][C][C][C][C][C][C][C] 272.198759376 CNP0211894 C15H28O4 55.0538:[C4H8-H]+;57.0696:[C4H8]+H+;69.0694:[C5H10-H]+;71.0855:[C5H10]+H+;73.0638:[C4H6O+2H]+H+;83.0485:[C5H8O-H]+;83.0854:[C6H12-H]+;87.0446:[C4H7O2]+;97.0655:[C6H10O-H]+;97.0996:[C7H14-H]+;101.0596:[C5H9O2]+;111.1165:[C8H16-H]+;113.0961:[C7H12O]+H+;115.0751:[C6H11O2]+;116.0787:[C6H11O2]+H+;125.0962:[C8H14O-H]+;139.1103:[C9H16O-H]+;143.1068:[C8H15O2]+;153.1281:[C10H18O-H]+;167.1425:[C11H21O-2H]+ UHFFFAOYSA QEPPKIXGZIXTEY 230.67421829249403 55.0538_235.9;57.0696_152.6;69.0694_166.5;71.0855_72.1;73.0638_208.1;83.0485_115.2;83.0854_101.3;87.0446_74.9;97.0655_277.5;97.0996_63.8;101.0596_263.6;111.1165_108.2;113.0961_59.7;115.0751_679.9;116.0787_130.4;125.0962_131.8;139.1103_222.0;143.1068_59.7;153.1281_122.1;167.1425_86.0 20 59 1118 1118_CNP0211894 0.8883146544054843 0.4961129952873902 InChI=1S/C15H28O4/c1-6-15(5,19)10-12(16)9-11(2)7-8-13(17)14(3,4)18/h6,9,12-13,16-19H,1,7-8,10H2,2-5H3 696.0;896.0;708.0;696.0;896.0;448.0;696.0;796.0;796.0;808.0;708.0;808.0;696.0;1160.0;696.0;348.0;348.0;1072.0 2 55.0538:C([C])([C])=[C];57.0696:C([C])([C])=[C];69.0694:[C][C]C([C])=[C];71.0855:[C][C]C([C])=[C];73.0638:[C](=[C])[C]([C])[O];83.0485:C([C])([C])=[C][C][O];87.0446:[C]([C])([C]([C])[O])[O];97.0655:[C](=[C])C([C])([C][C])[O];101.0596:[C](=[C])[C]([C][C][O])[O];111.0438:[C](=[C])[C]([C][C]([C])[O])[O];113.0961:[C][C]C([C])=[C][C]([C])[O];115.0751:[C](=[C])C([C])([C][C][O])[O];116.0787:[C](=[C])C([C])([C][C][O])[O];125.0962:[C]([C][C][C])[C]C([C])([C])[O];139.1103:[C]([C]C([C])=[C])[C]C([C])([C])[O];143.1068:C([C])([C])=[C][C]([C][C]([C])[O])[O];153.1281:[C](=[C])C([C])([C][C][C]=C([C])[C])[O];167.1425:[C](=[C])C([C])([C][C][C]=C([C])[C][C])[O] 272.198759376 CNP0369344 C15H28O4 55.0538:[C4H6]+H+;57.0696:[C4H6+2H]+H+;69.0694:[C5H8]+H+;71.0855:[C5H8+2H]+H+;73.0638:[C4H7O+H]+H+;83.0485:[C5H8O-H]+;87.0446:[C4H8O2-H]+;97.0655:[C6H9O]+;101.0596:[C5H8O2]+H+;111.0438:[C6H9O2-2H]+;113.0961:[C7H12O]+H+;115.0751:[C6H11O2]+;116.0787:[C6H11O2]+H+;125.0962:[C8H14O-H]+;139.1103:[C9H15O]+;143.1068:[C8H14O2]+H+;153.1281:[C10H15O+H]+H+;167.1425:[C11H17O+H]+H+ UHFFFAOYSA VKUXRLCJNXHDAW 228.3787232462016 55.0538_235.9;57.0696_152.6;69.0694_166.5;71.0855_72.1;73.0638_208.1;83.0485_115.2;87.0446_74.9;97.0655_277.5;101.0596_263.6;111.0438_693.8;113.0961_59.7;115.0751_679.9;116.0787_130.4;125.0962_131.8;139.1103_222.0;143.1068_59.7;153.1281_122.1;167.1425_86.0 18 59 1118 1118_CNP0369344 0.5859706315765514 0.491425381632124 InChI=1S/C15H28O4/c1-10(5-6-12(16)14(2,3)18)11-7-8-15(4,19)13(17)9-11/h11-13,16-19H,1,5-9H2,2-4H3 696.0;896.0;1144.0;808.0;696.0;348.0;1244.0;1044.0;796.0;1144.0;796.0;808.0;1244.0;1044.0;908.0;1144.0;808.0;796.0;1144.0;808.0;696.0;448.0;708.0 2 55.0538:[C][C][C]=[C];57.0696:[C][C][C]=[C];69.0694:C(=[C])([C])[C][C];73.0638:[C]([C])[C]([C])[O];79.0545:C(=[C])([C])[C]([C])[C];81.0689:C(=[C])([C])[C]([C])[C];83.0485:[C]([C][C]=[C])[C][O];83.0854:C(=[C])([C])[C]([C])[C];87.0446:C([C])([C])([C][O])[O];93.0693:[C][C][C]([C])C(=[C])[C];95.0859:[C][C][C]([C])C(=[C])[C];97.0655:[C]([C])[C]C([C])([C])[O];97.0996:[C][C][C]([C])C(=[C])[C];101.0596:[C]([C])(C([C])([C])[O])[O];111.1165:[C][C]C(=[C])[C]([C][C])[C];113.0961:[C]1[C][C][C][C]C1([C])[O];115.0751:[C]1[C][C][C][C]([C]1[O])[O];116.0787:[C]([C])[C](C([C])([C])[O])[O];125.0962:[C]([C][C]=[C])[C]C([C])([C])[O];139.1103:[C]1[C][C]([C][C]C1([C])[O])[C]=[C];143.1068:[C]([C][C]=[C])[C](C([C])([C])[O])[O];153.1281:[C]1[C][C]([C][C]C1([C])[O])C(=[C])[C];167.1425:[C][C]C(=[C])[C]1[C][C]C([C])([C][C]1)[O] 272.198759376 CNP0406094 C15H28O4 55.0538:[C4H6]+H+;57.0696:[C4H6+2H]+H+;69.0694:[C5H7+H]+H+;73.0638:[C4H8O]+H+;79.0545:[C6H9-2H]+;81.0689:[C6H9]+;83.0485:[C5H8O-H]+;83.0854:[C6H9+H]+H+;87.0446:[C4H8O2-H]+;93.0693:[C7H11-2H]+;95.0859:[C7H11]+;97.0655:[C6H11O-2H]+;97.0996:[C7H11+H]+H+;101.0596:[C5H10O2-H]+;111.1165:[C8H13+H]+H+;113.0961:[C7H11O+H]+H+;115.0751:[C6H10O2]+H+;116.0787:[C6H13O2-H]+;125.0962:[C8H13O]+;139.1103:[C9H13O+H]+H+;143.1068:[C8H15O2]+;153.1281:[C10H15O+H]+H+;167.1425:[C11H17O+H]+H+ UHFFFAOYSA DIVJRNQAZRYCIO 226.2208454404792 55.0538_235.9;57.0696_152.6;69.0694_166.5;73.0638_208.1;79.0545_93.0;81.0689_263.6;83.0485_115.2;83.0854_101.3;87.0446_74.9;93.0693_117.9;95.0859_58.3;97.0655_277.5;97.0996_63.8;101.0596_263.6;111.1165_108.2;113.0961_59.7;115.0751_679.9;116.0787_130.4;125.0962_131.8;139.1103_222.0;143.1068_59.7;153.1281_122.1;167.1425_86.0 23 59 1118 1118_CNP0406094 0.6007317211170834 0.485851191952016 InChI=1S/C15H28O4/c1-10-5-6-11(9-12(10)16)15(4,19)8-7-13(17)14(2,3)18/h5,11-13,16-19H,6-9H2,1-4H3 696.0;1508.0;808.0;1144.0;696.0;708.0;1156.0;896.0;1044.0;796.0;1144.0;808.0;796.0;908.0;708.0;808.0;696.0;808.0;796.0;448.0;1044.0;448.0;1044.0 2 55.0538:[C][C]=[C][C];57.0696:[C]([C])[C][C];69.0694:[C]([C]=[C][C])[C];73.0638:[C]([C])[C]([C])[O];79.0545:[C][C]=C([C])[C][C];81.0689:[C]([C]=[C][C])[C][C];83.0485:C([C])(=[C])[C]([C])[O];83.0854:[C]([C]=[C][C])[C][C];87.0446:[C]([C])([C]([C])[O])[O];91.0547:[C]1[C]=C([C])[C][C][C]1;93.0693:[C]1[C]=C([C])[C][C][C]1;95.0859:[C]1[C]=C([C])[C][C][C]1;97.0655:[C]1[C]=[C][C]([C][C]1)[O];101.0596:[C][C][C]([C]([C])[O])[O];113.0961:[C]1[C]=C([C])[C]([C][C]1)[O];115.0751:[C]([C][C][O])C([C])([C])[O];116.0787:[C][C][C](C([C])([C])[O])[O];125.0962:[C]([C]=[C][C])[C]C([C])([C])[O];139.1103:[C]1[C]=C([C])[C][C][C]1[C]([C])[O];143.1068:[C]([C][C]C([C])([C])[O])[C]([C])[O];144.0714:[C]([C][C]([C]([C])[O])[O])[C]([C])[O];153.1281:[C]1[C]=C([C])[C][C][C]1C([C])([C])[O];167.1425:[C]1[C]=C([C])[C][C][C]1C([C])([C][C])[O] 272.198759376 CNP0072813 C15H28O4 55.0538:[C4H6]+H+;57.0696:[C4H6+2H]+H+;69.0694:[C5H7+H]+H+;73.0638:[C4H8O]+H+;79.0545:[C6H8-H]+;81.0689:[C6H9]+;83.0485:[C5H8O-H]+;83.0854:[C6H9+H]+H+;87.0446:[C4H8O2-H]+;91.0547:[C7H9-2H]+;93.0693:[C7H9]+;95.0859:[C7H9+H]+H+;97.0655:[C6H8O]+H+;101.0596:[C5H10O2-H]+;113.0961:[C7H11O+H]+H+;115.0751:[C6H11O2]+;116.0787:[C6H13O2-H]+;125.0962:[C8H13O]+;139.1103:[C9H13O+H]+H+;143.1068:[C8H15O2]+;144.0714:[C7H14O3-2H]+;153.1281:[C10H15O+H]+H+;167.1425:[C11H17O+H]+H+ UHFFFAOYSA SAAGGFOSIFQQMO 223.654844681846 55.0538_235.9;57.0696_152.6;69.0694_166.5;73.0638_208.1;79.0545_93.0;81.0689_263.6;83.0485_115.2;83.0854_101.3;87.0446_74.9;91.0547_86.0;93.0693_117.9;95.0859_58.3;97.0655_277.5;101.0596_263.6;113.0961_59.7;115.0751_679.9;116.0787_130.4;125.0962_131.8;139.1103_222.0;143.1068_59.7;144.0714_70.8;153.1281_122.1;167.1425_86.0 23 59 1118 1118_CNP0072813 0.6051654899075032 0.4758208323735409 InChI=1S/C15H28O4/c1-9(2)15(19)8-7-13(3,17)10-5-6-14(4,18)11(10)12(15)16/h9-12,16-19H,5-8H2,1-4H3 1056.0;1256.0;1056.0;1156.0;696.0;696.0;1156.0;1056.0;1044.0;1156.0;1044.0;1056.0;796.0;796.0;1244.0;1044.0;796.0;696.0;1056.0;1244.0 2 55.0538:[C]([C])[C][C];57.0696:[C]([C])[C][C];69.0694:[C]([C])([C])[C][C];73.0638:[C]([C])[C]([C])[O];79.0545:[C]1[C][C][C][C]1[C];81.0689:[C]1[C][C][C][C]1[C];83.0485:[C]1[C][C][C][C]1[O];83.0854:[C]([C])[C][C]([C])[C];87.0446:[C]([C])[C]([C][O])[O];97.0655:[C]1[C][C][C]C1([C])[O];101.0596:[C]([C])([C])[C]([C][O])[O];111.0438:[C]1[C][C][C]([C][O])[C]1[O];113.0961:[C][C][C]C([C])([C][C])[O];115.0751:[C]([C])([C])C([C])([C][O])[O];116.0787:[C]([C])([C])C([C])([C][O])[O];125.0962:[C]1[C][C]([C]C1([C])[O])[C][C];129.0541:[C]([C][C]([C])[O])[C]([C][O])[O];139.1103:[C]1[C][C]([C]C1([C])[O])[C]([C])[C];143.1068:[C]1[C][C]([C]C1([C])[O])[C]([C])[O];153.1281:[C]1[C][C]([C]C1([C])[O])[C]([C])[C][C] 272.198759376 CNP0135241 C15H28O4 55.0538:[C4H6]+H+;57.0696:[C4H6+2H]+H+;69.0694:[C5H7+H]+H+;73.0638:[C4H8O]+H+;79.0545:[C6H8-H]+;81.0689:[C6H8]+H+;83.0485:[C5H7O]+;83.0854:[C6H9+H]+H+;87.0446:[C4H7O2]+;97.0655:[C6H10O-H]+;101.0596:[C5H10O2-H]+;111.0438:[C6H9O2-2H]+;113.0961:[C7H13O]+;115.0751:[C6H12O2-H]+;116.0787:[C6H12O2]+;125.0962:[C8H12O]+H+;129.0541:[C6H11O3-2H]+;139.1103:[C9H14O]+H+;143.1068:[C8H14O2]+H+;153.1281:[C10H16O]+H+ UHFFFAOYSA MAZFBCJNIUKTID 219.03750803476728 55.0538_235.9;57.0696_152.6;69.0694_166.5;73.0638_208.1;79.0545_93.0;81.0689_263.6;83.0485_115.2;83.0854_101.3;87.0446_74.9;97.0655_277.5;101.0596_263.6;111.0438_693.8;113.0961_59.7;115.0751_679.9;116.0787_130.4;125.0962_131.8;129.0541_624.4;139.1103_222.0;143.1068_59.7;153.1281_122.1 20 59 1118 1118_CNP0135241 0.6000875381441916 0.4635950276570543 InChI=1S/C15H28O4/c1-6-14(4,18)9-7-10-15(5,19)11-8-12(16)13(2,3)17/h6-7,10,12,16-19H,1,8-9,11H2,2-5H3 808.0;808.0;808.0;448.0;696.0;1072.0;972.0;896.0;796.0;1172.0;808.0;796.0;908.0;708.0;808.0;696.0;808.0;796.0;448.0;960.0;448.0 2 55.0538:[C](=[C])[C][C];69.0694:[C](=[C])[C]([C])[C];73.0638:[C](=[C])[C]([C])[O];79.0545:[C](=[C])[C]([C])[C][C];81.0689:[C](=[C])[C]([C])[C][C];83.0485:[C](=[C])C([C])([C])[O];83.0854:[C](=[C])[C]([C])[C][C];87.0446:[C]([C])([C]([C])[O])[O];91.0547:[C](=[C])[C]([C])[C][C]=[C];93.0693:[C](=[C])[C]([C])[C][C]=[C];95.0859:[C](=[C])[C]([C])[C][C]=[C];97.0655:[C](=[C])[C]([C][C]=[C])[O];101.0596:[C][C][C]([C]([C])[O])[O];113.0961:[C](=[C])C([C])([C][C]=[C])[O];115.0751:[C]([C][C][O])C([C])([C])[O];116.0787:[C][C][C](C([C])([C])[O])[O];139.1103:[C](=[C])[C]([C])[C][C]=[C][C]([C])[O];143.1068:[C]([C]=[C]C([C])([C])[O])[C]([C])[O];144.0714:[C]([C][C]([C]([C])[O])[O])[C]([C])[O];153.1281:[C](=[C])[C]([C])[C][C]=[C]C([C])([C])[O];167.1425:[C](=[C])[C]([C])[C][C]=[C]C([C])([C][C])[O] 272.198759376 CNP0321220 C15H28O4 55.0538:[C4H5+H]+H+;69.0694:[C5H7+H]+H+;73.0638:[C4H7O+H]+H+;79.0545:[C6H8-H]+;81.0689:[C6H8]+H+;83.0485:[C5H8O-H]+;83.0854:[C6H8+2H]+H+;87.0446:[C4H8O2-H]+;91.0547:[C7H9-2H]+;93.0693:[C7H9]+;95.0859:[C7H9+H]+H+;97.0655:[C6H8O]+H+;101.0596:[C5H10O2-H]+;113.0961:[C7H11O+H]+H+;115.0751:[C6H11O2]+;116.0787:[C6H13O2-H]+;139.1103:[C9H13O+H]+H+;143.1068:[C8H14O2]+H+;144.0714:[C7H14O3-2H]+;153.1281:[C10H15O+H]+H+;167.1425:[C11H17O+H]+H+ UHFFFAOYSA SCUYRRFTLQHOND 213.4095287269663 55.0538_235.9;69.0694_166.5;73.0638_208.1;79.0545_93.0;81.0689_263.6;83.0485_115.2;83.0854_101.3;87.0446_74.9;91.0547_86.0;93.0693_117.9;95.0859_58.3;97.0655_277.5;101.0596_263.6;113.0961_59.7;115.0751_679.9;116.0787_130.4;139.1103_222.0;143.1068_59.7;144.0714_70.8;153.1281_122.1;167.1425_86.0 21 59 1118 1118_CNP0321220 0.5690675846283859 0.4570348093795255 InChI=1S/C15H28O4/c1-8-10(16)7-11(17)15(4)6-5-9(14(2,3)19)13(18)12(8)15/h8-13,16-19H,5-7H2,1-4H3 1056.0;1256.0;1056.0;1044.0;1256.0;696.0;1492.0;696.0;1392.0;1156.0;1056.0;1056.0;1044.0;1156.0;1056.0;796.0;1144.0;796.0;696.0;1156.0 2 55.0538:[C]([C])([C])[C];57.0696:[C]([C])([C])[C];69.0694:[C]([C])[C]([C])[C];71.0855:[C]([C])[C]([C])[C];73.0638:C([C])([C])([C])[O];81.0689:[C][C][C][C]([C])[C];83.0485:[C][C]C([C])([C])[O];83.0854:[C][C][C][C]([C])[C];87.0446:[C]([C][C][O])([C])[O];97.0655:[C]([C])([C])C([C])([C])[O];101.0596:[C]([C]C([C])([C])[O])[O];113.0961:[C]1[C][C][C]([C][C]1[C])[O];115.0751:[C]([C])([C][O])C([C])([C])[O];116.0787:[C]([C])([C][O])C([C])([C])[O];125.0962:[C]1([C])[C][C][C]([C]([C])[C]1)[O];139.1103:[C]1[C][C][C]([C]([C][C])[C]1[C])[O];143.0698:[C]([C][C]([C]([C])[C][C][O])[O])[O];143.1068:[C]1([C])[C]([C][C]([C]([C])[C]1)[O])[O];144.0714:[C]([C][C]([C]([C])[C][C][O])[O])[O];153.1281:[C]([C])C1([C])[C]([C][C][C]([C])[C]1)[O] 272.198759376 CNP0054838 C15H28O4 55.0538:[C4H6]+H+;57.0696:[C4H6+2H]+H+;69.0694:[C5H8]+H+;71.0855:[C5H8+2H]+H+;73.0638:[C4H8O]+H+;81.0689:[C6H10-H]+;83.0485:[C5H7O]+;83.0854:[C6H10]+H+;87.0446:[C4H7O2]+;97.0655:[C6H9O]+;101.0596:[C5H10O2-H]+;113.0961:[C7H11O+H]+H+;115.0751:[C6H12O2-H]+;116.0787:[C6H12O2]+;125.0962:[C8H11O+H]+H+;139.1103:[C9H15O]+;143.0698:[C7H12O3-H]+;143.1068:[C8H14O2]+H+;144.0714:[C7H12O3]+;153.1281:[C10H15O+H]+H+ UHFFFAOYSA XWMBKTNVDVTQID 210.38962340565837 55.0538_235.9;57.0696_152.6;69.0694_166.5;71.0855_72.1;73.0638_208.1;81.0689_263.6;83.0485_115.2;83.0854_101.3;87.0446_74.9;97.0655_277.5;101.0596_263.6;113.0961_59.7;115.0751_679.9;116.0787_130.4;125.0962_131.8;139.1103_222.0;143.0698_832.5;143.1068_59.7;144.0714_70.8;153.1281_122.1 20 59 1118 1118_CNP0054838 0.6364092446496149 0.4521776209420831 InChI=1S/C15H28O4/c1-13(2,18)9-5-7-14(3)10(16)6-8-15(4,19)12(14)11(9)17/h9-12,16-19H,5-8H2,1-4H3 1056.0;1256.0;1056.0;1156.0;1256.0;696.0;1592.0;696.0;1492.0;1156.0;1056.0;1056.0;1044.0;1156.0;1056.0;796.0;1144.0;796.0;696.0;1156.0 2 55.0538:[C]([C])([C])[C];57.0696:[C]([C])([C])[C];69.0694:[C]([C])[C]([C])[C];71.0855:[C]([C])[C]([C])[C];73.0638:C([C])([C])([C])[O];81.0689:[C][C][C][C]([C])[C];83.0485:[C][C]C([C])([C])[O];83.0854:[C][C][C][C]([C])[C];87.0446:[C]([C][C]([C])[O])[O];97.0655:[C]([C])([C])C([C])([C])[O];101.0596:[C]([C]C([C])([C])[O])[O];113.0961:[C]1[C][C][C]([C][C]1[C])[O];115.0751:[C]([C])([C][O])C([C])([C])[O];116.0787:[C]([C])([C][O])C([C])([C])[O];125.0962:[C]1[C][C][C]([C])[C]C1([C])[O];139.1103:[C]1[C][C]C([C])([C])[C]C1([C])[O];143.0698:[C]([C][C][O])C([C])([C][C][O])[O];143.1068:[C]1[C][C]([C]([C])[C]C1([C])[O])[O];144.0714:[C]([C][C][O])C([C])([C][C][O])[O];153.1281:[C]([C])C1([C])[C][C][C]C([C])([C]1)[O] 272.198759376 CNP0145846 C15H28O4 55.0538:[C4H6]+H+;57.0696:[C4H6+2H]+H+;69.0694:[C5H8]+H+;71.0855:[C5H8+2H]+H+;73.0638:[C4H8O]+H+;81.0689:[C6H10-H]+;83.0485:[C5H7O]+;83.0854:[C6H10]+H+;87.0446:[C4H7O2]+;97.0655:[C6H9O]+;101.0596:[C5H10O2-H]+;113.0961:[C7H11O+H]+H+;115.0751:[C6H12O2-H]+;116.0787:[C6H12O2]+;125.0962:[C8H11O+H]+H+;139.1103:[C9H13O+H]+H+;143.0698:[C7H13O3-2H]+;143.1068:[C8H14O2]+H+;144.0714:[C7H13O3-H]+;153.1281:[C10H15O+H]+H+ UHFFFAOYSA XGAMXCSBESKVCD 208.15368420542285 55.0538_235.9;57.0696_152.6;69.0694_166.5;71.0855_72.1;73.0638_208.1;81.0689_263.6;83.0485_115.2;83.0854_101.3;87.0446_74.9;97.0655_277.5;101.0596_263.6;113.0961_59.7;115.0751_679.9;116.0787_130.4;125.0962_131.8;139.1103_222.0;143.0698_832.5;143.1068_59.7;144.0714_70.8;153.1281_122.1 20 59 1118 1118_CNP0145846 0.6343254211926902 0.3949046266448072 InChI=1S/C15H28O4/c1-8-5-6-10(16)15(4)11(17)7-9(14(2,3)19)13(18)12(8)15/h8-13,16-19H,5-7H2,1-4H3 796.0;696.0;1044.0;1156.0;1144.0;696.0;1144.0;1056.0;1044.0;1156.0;1056.0;796.0;1044.0;796.0;696.0;796.0;1244.0 2 55.0538:[C][C][C][C];57.0696:[C][C][C][C];69.0694:[C][C][C]([C])[C];71.0855:[C][C][C]([C])[C];73.0638:C([C])([C])([C])[O];83.0485:[C][C]C([C])([C])[O];87.0446:[C]([C][C]([C])[O])[O];97.0655:[C]([C])([C])C([C])([C])[O];101.0596:[C]([C]C([C])([C])[O])[O];113.0961:[C]([C][C][C])[C]([C][C])[O];115.0751:[C]([C])([C][O])C([C])([C])[O];116.0787:[C]([C])([C][O])C([C])([C])[O];125.0962:[C]1[C][C]([C])[C][C]([C])[C]1[O];129.0541:[C]([C][C][O])([C][O])[C]([C])[O];139.1103:[C]1[C][C]([C])[C]C([C])([C]1)[C][O];143.1068:[C]1[C][C][C]C([C])([C]1[O])[C][O];153.1281:[C]1[C][C]([C])[C]C([C])([C]1)[C]([C])[O] 272.198759376 CNP0431210 C15H28O4 55.0538:[C4H8-H]+;57.0696:[C4H8]+H+;69.0694:[C5H9]+;71.0855:[C5H9+H]+H+;73.0638:[C4H8O]+H+;83.0485:[C5H7O]+;87.0446:[C4H7O2]+;97.0655:[C6H9O]+;101.0596:[C5H10O2-H]+;113.0961:[C7H13O]+;115.0751:[C6H12O2-H]+;116.0787:[C6H12O2]+;125.0962:[C8H14O-H]+;129.0541:[C6H11O3-2H]+;139.1103:[C9H13O+H]+H+;143.1068:[C8H13O2+H]+H+;153.1281:[C10H15O+H]+H+ UHFFFAOYSA LRYIVNCBKZMNEH 181.78885716330544 55.0538_235.9;57.0696_152.6;69.0694_166.5;71.0855_72.1;73.0638_208.1;83.0485_115.2;87.0446_74.9;97.0655_277.5;101.0596_263.6;113.0961_59.7;115.0751_679.9;116.0787_130.4;125.0962_131.8;129.0541_624.4;139.1103_222.0;143.1068_59.7;153.1281_122.1 17 59 1118 1118_CNP0431210 0.6255599056956452 0.3883656455077174 InChI=1S/C15H28O4/c1-9(2)10-4-5-15(8-18)12(7-17)13(10)11(6-16)14(15,3)19/h9-13,16-19H,4-8H2,1-3H3 796.0;696.0;796.0;1592.0;696.0;1592.0;1256.0;1144.0;1492.0;796.0;796.0;1044.0;1044.0;1056.0;1392.0;1392.0;1392.0;1392.0 2 55.0538:[C]([C])([C])[C];57.0696:[C]([C])([C])[C];69.0694:[C]([C])([C])[C][C];71.0855:[C]([C])([C])[C][C];73.0638:[C]([C])[C]([C])[O];83.0854:[C][C][C][C]([C])[C];87.0446:[C]([C][O])[C]([C])[O];97.0996:[C][C][C]([C]([C])[C])[C];101.0596:[C]([C][O])[C]([C])[C][O];113.0961:[C]([C])([C])[C][C][C][C][O];115.0751:[C]([C][O])([C])[C]([C])[C][O];116.0787:[C]([C])[C]([C][O])[C][C][O];139.1103:[C][C][C]([C]([C])[C])[C][C][C][O];143.0698:[C]([C][O])C([C])([C]([C])[C][O])[O];143.1068:[C]1[C][C][C][C]([C][O])[C]1[C][O];144.0714:[C]([C][O])C([C])([C]([C])[C][O])[O];153.1281:[C]1[C][C]([C]([C])[C])[C][C][C]1[C][O];167.1425:[C]1[C][C]([C]([C])[C])[C][C]([C])[C]1[C][O] 272.198759376 CNP0284270 C15H28O4 55.0538:[C4H8-H]+;57.0696:[C4H8]+H+;69.0694:[C5H10-H]+;71.0855:[C5H10]+H+;73.0638:[C4H6O+2H]+H+;83.0854:[C6H12-H]+;87.0446:[C4H8O2-H]+;97.0996:[C7H13]+;101.0596:[C5H9O2]+;113.0961:[C7H13O]+;115.0751:[C6H10O2]+H+;116.0787:[C6H11O2]+H+;139.1103:[C9H17O-2H]+;143.0698:[C7H13O3-2H]+;143.1068:[C8H13O2+H]+H+;144.0714:[C7H13O3-H]+;153.1281:[C10H17O]+;167.1425:[C11H18O]+H+ UHFFFAOYSA KNAKVUZDMCDXDY 178.77872806448093 55.0538_235.9;57.0696_152.6;69.0694_166.5;71.0855_72.1;73.0638_208.1;83.0854_101.3;87.0446_74.9;97.0996_63.8;101.0596_263.6;113.0961_59.7;115.0751_679.9;116.0787_130.4;139.1103_222.0;143.0698_832.5;143.1068_59.7;144.0714_70.8;153.1281_122.1;167.1425_86.0 18 59 1118 1118_CNP0284270 0.5700044817354666 0.3837969112517205 InChI=1S/C18H25NO/c1-10-6-13-11(2)7-12-4-5-18(13,8-10)16-15(12)17(16,3)14(19)9-20/h4-5,9-10,12-16H,2,6-8,19H2,1,3H3/p+1 796.0;1392.0;696.0;1392.0;1392.0;1756.0;1392.0;1392.0;1492.0;1392.0;1492.0;1392.0;1592.0;1392.0;1201.0;1439.0;1392.0;1756.0;1144.0;1392.0;1392.0 2 55.0538:[C]([C])([C])[C];57.0696:[C]([C])([C])[C];69.0694:[C]([C])([C])[C][C];71.0855:[C]([C])([C][C])[C];79.0545:[C]=[C][C][C][C]=[C];81.0689:C(=[C])([C][C])[C][C];83.0854:[C]([C])[C][C][C][C];91.0547:[C]=[C][C][C]C(=[C])[C];93.0693:[C]=[C][C][C]C(=[C])[C];95.0859:[C](=[C])[C][C][C]([C])[C];97.0655:[C]([C]=O)C1([C])[C][C]1;97.0996:[C]([C])(C1([C])[C][C]1)[N+];111.1165:[C]([C])([C][C]C(=[C])[C])[C];121.1011:[C]([C])[C][C][C]([C])C(=[C])[C];123.1177:[C]([C])([C][C]C(=[C])[C][C])[C];135.1163:[C]=[C][C][C]C(=[C])[C][C][C][C];139.1103:[C]([C])[C]1[C]C1([C])[C]([C]=O)[N+];149.1301:[C]=[C][C][C]C(=[C])[C][C][C]([C])[C];163.1469:[C]1=[C][C]([C])[C][C]C12[C][C]([C])[C][C]2;167.1425:[C]([C])[C][C][C]1[C]C1([C])[C]([C]=O)[N+];219.208:[C]1=[C][C]([C])[C]2[C](C2([C])[C][N+])C13[C][C]([C])[C][C]3 272.20089087209 CNP0187262 C18H26NO+ 55.0538:[C4H8-H]+;57.0696:[C4H8]+H+;69.0694:[C5H8]+H+;71.0855:[C5H9+H]+H+;79.0545:[C6H7]+;81.0689:[C6H8]+H+;83.0854:[C6H9+H]+H+;91.0547:[C7H8-H]+;93.0693:[C7H8]+H+;95.0859:[C7H10]+H+;97.0655:[C6H6O+2H]+H+;97.0996:[C6H10N]+H+;111.1165:[C8H13+H]+H+;121.1011:[C9H13]+;123.1177:[C9H14]+H+;135.1163:[C10H14]+H+;139.1103:[C8H13NO]+;149.1301:[C11H16]+H+;163.1469:[C12H16+2H]+H+;167.1425:[C10H16NO]+H+;219.208:[C15H23N+H]+H+ UHFFFAOYSA SZCOMUZIRHQWQH 176.67557473822845 55.0538_235.9;57.0696_152.6;69.0694_166.5;71.0855_72.1;79.0545_93.0;81.0689_263.6;83.0854_101.3;91.0547_86.0;93.0693_117.9;95.0859_58.3;97.0655_277.5;97.0996_63.8;111.1165_108.2;121.1011_166.5;123.1177_109.6;135.1163_131.8;139.1103_222.0;149.1301_102.7;163.1469_131.8;167.1425_86.0;219.208_124.9 21 59 1118 1118_CNP0187262 0.5073487290235659 0.3770489122314887 InChI=1S/C15H28O4/c1-12(2,17)15(19)8-7-13(3)10(9-15)14(4,18)6-5-11(13)16/h10-11,16-19H,5-9H2,1-4H3 1044.0;1144.0;1056.0;696.0;696.0;1492.0;1056.0;1392.0;796.0;1056.0;1156.0;1056.0;796.0;1044.0;796.0;696.0;1056.0 2 55.0538:[C][C][C][C];57.0696:[C][C][C][C];73.0638:[C]([C])[C]([C])[O];81.0689:[C][C][C]([C])[C][C];83.0485:[C]([C][C])[C]([C])[O];83.0854:[C][C][C]([C])[C][C];87.0446:C([C])([C])([C][O])[O];97.0655:[C]([C])([C])C([C])([C])[O];101.0596:C([C])([C])([C]([C])[O])[O];113.0961:[C][C][C]([C]([C])[C][C])[O];115.0751:C([C])([C])(C([C])([C])[O])[O];116.0787:C([C])([C])(C([C])([C])[O])[O];125.0962:[C]1[C][C][C]([C])[C]C1([C])[O];139.1103:[C]1[C][C]C([C])([C])[C]C1([C])[O];143.1068:[C]1[C][C]([C]([C])[C]C1([C])[O])[O];153.1281:[C]1[C][C]C([C])([C])[C]([C])C1([C])[O];167.1425:[C]1[C][C]C([C])([C][C])[C]([C])C1([C])[O] 272.198759376 CNP0115561 C15H28O4 55.0538:[C4H7]+;57.0696:[C4H7+H]+H+;73.0638:[C4H8O]+H+;81.0689:[C6H10-H]+;83.0485:[C5H7O]+;83.0854:[C6H10]+H+;87.0446:[C4H8O2-H]+;97.0655:[C6H10O-H]+;101.0596:[C5H10O2-H]+;113.0961:[C7H13O]+;115.0751:[C6H12O2-H]+;116.0787:[C6H12O2]+;125.0962:[C8H12O]+H+;139.1103:[C9H14O]+H+;143.1068:[C8H14O2]+H+;153.1281:[C10H16O]+H+;167.1425:[C11H18O]+H+ UHFFFAOYSA YPUMRFQHFUVFJA 173.56922716147443 55.0538_235.9;57.0696_152.6;73.0638_208.1;81.0689_263.6;83.0485_115.2;83.0854_101.3;87.0446_74.9;97.0655_277.5;101.0596_263.6;113.0961_59.7;115.0751_679.9;116.0787_130.4;125.0962_131.8;139.1103_222.0;143.1068_59.7;153.1281_122.1;167.1425_86.0 17 59 1118 1118_CNP0115561 0.6110398618227365 0.3717471804996216 InChI=1S/C18H25NO/c1-19-10-9-18-8-4-3-5-15(18)17(19)11-13-6-7-14(20-2)12-16(13)18/h6-7,12,15,17H,3-5,8-11H2,1-2H3/p+1 796.0;1406.0;696.0;1349.0;1877.0;1756.0;2020.0;1392.0;1224.0;1349.0;1201.0;1256.0;1877.0;1920.0;1392.0;1877.0;796.0;2020.0;1349.0;1920.0;1449.0;1406.0;1306.0 2 55.0538:[C]([C][C])[C];57.0696:[C]([C][C])[C];69.0694:[C]([C])[C][C][C];71.0855:[C]([C][C][C])[C];79.0545:[c][c]c([C])[c][c];81.0689:[C]([C])[C][C][C][C];83.0485:[c]([c])c([c])O[C];83.0854:[C]([C])[C][C][C][C];91.0547:[c]1[c]c([C])[c][c][c]1;93.0693:[C]1[C][C][C][C]([C]1)[c];95.0859:[C]([C])[C][C]([C][C])[C];97.0655:[c]([c][c][C])[c]O[C];97.0996:[C]([C][C][C][C][C])[C];111.1165:[C]([C])[C][C]([C][C])[C][C];121.1011:[C]1[C][C][C]([C])[C]([C]1)[C][C];123.1177:[C]1[C][C][C]([C])[C]([C]1)[C][C];135.1163:[C]1[C][C][C]([C][C])[C]([C]1)[C][C];139.1103:[c]([c][c][C][C][N+][C])[c]O[C];149.1301:[C]1[C][C][C]2[C]([C])[N+][C][C][C]2[C]1;163.1469:[C]1[C][C][C]2[C]([C][c][c][C]2[C]1)[N+][C];164.1517:[C]1[C][C][C]C([C]1)([C][C][N+][C])[c][c];165.1626:[C]1[C][C][C]2[C]([C])[N+]([C])[C][C][C]2[C]1;167.1425:[c]([c][c][C][C][N+]([C])[C][C])[c]O[C] 272.20089087209 CNP0026924 C18H26NO+ 55.0538:[C4H8-H]+;57.0696:[C4H8]+H+;69.0694:[C5H8]+H+;71.0855:[C5H9+H]+H+;79.0545:[C6H5+H]+H+;81.0689:[C6H9]+;83.0485:[C5H6O]+H+;83.0854:[C6H10]+H+;91.0547:[C7H4+2H]+H+;93.0693:[C7H9]+;95.0859:[C7H11]+;97.0655:[C6H7O+H]+H+;97.0996:[C7H12]+H+;111.1165:[C8H13+H]+H+;121.1011:[C9H14-H]+;123.1177:[C9H14]+H+;135.1163:[C10H16-H]+;139.1103:[C8H12NO]+H+;149.1301:[C10H17N-2H]+;163.1469:[C11H16N]+H+;164.1517:[C11H18N]+;165.1626:[C11H20N-H]+;167.1425:[C10H16NO]+H+ UHFFFAOYSA MKXZASYAUGDDCJ 171.12864863315696 55.0538_235.9;57.0696_152.6;69.0694_166.5;71.0855_72.1;79.0545_93.0;81.0689_263.6;83.0485_115.2;83.0854_101.3;91.0547_86.0;93.0693_117.9;95.0859_58.3;97.0655_277.5;97.0996_63.8;111.1165_108.2;121.1011_166.5;123.1177_109.6;135.1163_131.8;139.1103_222.0;149.1301_102.7;163.1469_131.8;164.1517_61.1;165.1626_86.0;167.1425_86.0 23 59 1118 1118_CNP0026924 0.443858913919521 0.3280639402761804 InChI=1S/C15H28O4/c1-5-14(3,18)10-8-13(17)15(4,19)9-6-7-12(2)11-16/h5,7,13,16-19H,1,6,8-11H2,2-4H3 796.0;696.0;896.0;448.0;348.0;908.0;708.0;896.0;796.0;808.0;796.0;796.0;696.0;696.0;696.0;708.0 2 55.0538:[C]([C])=[C][C];69.0694:[C]([C][C])=[C][C];71.0855:[C]([C][C])=[C][C];73.0638:C([C])(=[C])[C][O];79.0545:[C](=[C])[C]([C])[C][C];81.0689:[C](=[C])[C]([C])[C][C];83.0485:[C]([C][C])=[C][C][O];83.0854:[C](=[C])[C]([C])[C][C];87.0446:C([C])([C])([C][O])[O];101.0596:[C]([C])C([C])([C][O])[O];113.0961:[C]([C][C][C]([C])[O])=[C][C];115.0751:[C](=[C])[C]([C][C][C][O])[O];116.0787:[C]([C])C([C])([C]([C])[O])[O];125.0962:[C]([C][C][C]([C])[O])=C([C])[C];143.1068:[C]([C][C][C]([C])[O])=C([C])[C][O];144.0714:[C]([C][C]([C]([C])[O])[O])[C]([C])[O] 272.198759376 CNP0239879 C15H28O4 55.0538:[C4H5+H]+H+;69.0694:[C5H8]+H+;71.0855:[C5H8+2H]+H+;73.0638:[C4H7O+H]+H+;79.0545:[C6H9-2H]+;81.0689:[C6H9]+;83.0485:[C5H8O-H]+;83.0854:[C6H9+H]+H+;87.0446:[C4H8O2-H]+;101.0596:[C5H10O2-H]+;113.0961:[C7H12O]+H+;115.0751:[C6H10O2]+H+;116.0787:[C6H12O2]+;125.0962:[C8H12O]+H+;143.1068:[C8H15O2]+;144.0714:[C7H14O3-2H]+ UHFFFAOYSA OXUCICPIXVUUAY 151.01967603164812 55.0538_235.9;69.0694_166.5;71.0855_72.1;73.0638_208.1;79.0545_93.0;81.0689_263.6;83.0485_115.2;83.0854_101.3;87.0446_74.9;101.0596_263.6;113.0961_59.7;115.0751_679.9;116.0787_130.4;125.0962_131.8;143.1068_59.7;144.0714_70.8 16 59 1118 1118_CNP0239879 0.5554438040812116 1.0 InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h11-12H,2-10,13-15H2,1H3,(H,17,18) 348.0;696.0;348.0;696.0;696.0;348.0;896.0;696.0;696.0;808.0;696.0;612.0;908.0;896.0;696.0;696.0;808.0;696.0;348.0;1191.0;448.0;896.0;708.0;696.0;808.0;896.0;896.0;808.0;896.0;696.0;896.0;808.0;808.0;1203.0 2 57.0705:[C]([C])[C][C];69.0697:[C]([C])[C][C]=[C];71.0855:[C]([C])[C][C][C];81.0695:[C]([C])=[C][C][C][C];83.0851:[C]([C])[C][C][C]=[C];87.0438:[C]([C])[C]C(=O)[O];93.0694:[C]([C])[C]=[C][C][C][C];95.0852:[C]([C])[C]=[C][C][C][C];96.0886:[C]([C])[C][C][C][C]=[C];97.0646:[C](=[C])[C][C][C][C]=O;97.1007:[C]([C])[C][C][C][C]=[C];101.0598:[C]([C])[C][C]C(=O)[O];107.0484:[C]([C])=[C][C][C][C][C]=O;107.0847:[C]([C])[C][C]=[C][C][C][C];109.0998:[C]([C])[C][C]=[C][C][C][C];110.1056:[C]([C])[C][C][C][C][C]=[C];111.0801:[C]([C])=[C][C][C][C][C]=O;111.1156:[C]([C])[C][C][C][C][C]=[C];113.0596:[C](=[C])[C][C][C]C(=O)[O];113.0955:[C]([C])=[C][C][C][C][C][O];115.073:[C](=[C])[C][C][C]C(=O)[O];121.1001:[C]([C])[C][C][C]=[C][C][C][C];123.08:[C]([C])[C]=[C][C][C][C][C]=O;123.116:[C]([C])[C][C][C]=[C][C][C][C];125.0975:[C]([C])[C]=[C][C][C][C][C]=O;135.1159:[C]([C])[C][C][C][C]=[C][C][C][C];149.1316:[C]([C])[C][C][C][C][C]=[C][C][C][C];153.1265:[C]([C])[C][C][C]=[C][C][C][C][C]=O;163.1485:[C]([C])[C][C][C][C][C][C]=[C][C][C][C];165.1634:[C]([C])[C][C][C][C][C][C]=[C][C][C][C];177.1636:[C]([C])[C][C][C][C][C][C][C]=[C][C][C][C];181.1589:[C]([C])[C][C][C][C][C]=[C][C][C][C][C]=O;195.1752:[C]([C])[C][C][C][C][C][C]=[C][C][C][C][C]=O;219.2095:[C]([C])[C][C][C][C][C][C][C][C][C]=[C][C][C][C][C] 254.2245802 CNP0204286 C16H30O2 57.0705:[C4H9]+;69.0697:[C5H8]+H+;71.0855:[C5H11]+;81.0695:[C6H9]+;83.0851:[C6H10]+H+;87.0438:[C4H7O2]+;93.0694:[C7H11-2H]+;95.0852:[C7H11]+;96.0886:[C7H12]+;97.0646:[C6H7O+H]+H+;97.1007:[C7H12]+H+;101.0598:[C5H8O2]+H+;107.0484:[C7H9O-2H]+;107.0847:[C8H13-2H]+;109.0998:[C8H13]+;110.1056:[C8H14]+;111.0801:[C7H9O+H]+H+;111.1156:[C8H14]+H+;113.0596:[C6H9O2]+;113.0955:[C7H11O+H]+H+;115.073:[C6H9O2+H]+H+;121.1001:[C9H15-2H]+;123.08:[C8H11O]+;123.116:[C9H15]+;125.0975:[C8H11O+H]+H+;135.1159:[C10H17-2H]+;149.1316:[C11H19-2H]+;153.1265:[C10H15O+H]+H+;163.1485:[C12H21-2H]+;165.1634:[C12H21]+;177.1636:[C13H23-2H]+;181.1589:[C12H19O+H]+H+;195.1752:[C13H21O+H]+H+;219.2095:[C16H28-H]+ UHFFFAOYSA KVXIRQZWCOAYRD 903.4052723360728 57.0705_217.2;69.0697_369.2;71.0855_178.1;81.0695_695.0;83.0851_564.7;87.0438_521.2;93.0694_291.0;95.0852_695.0;96.0886_225.9;97.0646_395.3;97.1007_999.0;101.0598_191.1;107.0484_521.2;107.0847_521.2;109.0998_738.4;110.1056_208.5;111.0801_330.1;111.1156_425.7;113.0596_230.2;113.0955_182.4;115.073_173.7;121.1001_608.1;123.08_304.0;123.116_304.0;125.0975_178.1;135.1159_999.0;149.1316_477.8;153.1265_356.2;163.1485_738.4;165.1634_291.0;177.1636_308.4;181.1589_221.5;195.1752_182.4;219.2095_325.8 34 42 1120 1120_CNP0204286 0.9370818024869224 0.9993514213027936 InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h13-14H,2-12,15H2,1H3,(H,17,18) 348.0;696.0;348.0;696.0;696.0;448.0;896.0;696.0;696.0;808.0;696.0;448.0;908.0;896.0;696.0;696.0;808.0;696.0;348.0;1191.0;448.0;896.0;708.0;696.0;808.0;896.0;896.0;808.0;896.0;696.0;896.0;808.0;808.0;1203.0 2 57.0705:[C]([C])[C][C];69.0697:[C]([C])[C][C]=[C];71.0855:[C]([C])[C][C][C];81.0695:[C]([C])[C][C]=[C][C];83.0851:[C]([C])[C][C][C]=[C];87.0438:[C](=[C])[C]C(=O)[O];93.0694:[C]([C])[C][C][C]=[C][C];95.0852:[C]([C])[C][C][C]=[C][C];96.0886:[C]([C])[C][C][C][C]=[C];97.0646:[C]([C])[C]=[C][C][C]=O;97.1007:[C]([C])[C][C][C][C]=[C];101.0598:[C]([C])=[C][C]C(=O)[O];107.0484:[C]([C])[C][C]=[C][C][C]=O;107.0847:[C]([C])[C][C][C][C]=[C][C];109.0998:[C]([C])[C][C][C][C]=[C][C];110.1056:[C]([C])[C][C][C][C][C]=[C];111.0801:[C]([C])[C][C]=[C][C][C]=O;111.1156:[C]([C])[C][C][C][C][C]=[C];113.0596:[C]([C])[C]=[C][C]C(=O)[O];113.0955:[C]([C])[C][C]=[C][C][C][O];115.073:[C]([C])[C]=[C][C]C(=O)[O];121.1001:[C]([C])[C][C][C][C][C]=[C][C];123.08:[C]([C])[C][C][C]=[C][C][C]=O;123.116:[C]([C])[C][C][C][C][C]=[C][C];125.0975:[C]([C])[C][C][C]=[C][C][C]=O;135.1159:[C]([C])[C][C][C][C][C][C]=[C][C];149.1316:[C]([C])[C][C][C][C][C][C][C]=[C][C];153.1265:[C]([C])[C][C][C][C][C]=[C][C][C]=O;163.1485:[C]([C])[C][C][C][C][C][C][C][C]=[C][C];165.1634:[C]([C])[C][C][C][C][C][C][C][C]=[C][C];177.1636:[C]([C])[C][C][C][C][C][C][C][C][C]=[C][C];181.1589:[C]([C])[C][C][C][C][C][C][C]=[C][C][C]=O;195.1752:[C]([C])[C][C][C][C][C][C][C][C]=[C][C][C]=O;219.2095:[C]([C])[C][C][C][C][C][C][C][C][C][C][C]=[C][C][C] 254.2245802 CNP0135366 C16H30O2 57.0705:[C4H9]+;69.0697:[C5H8]+H+;71.0855:[C5H11]+;81.0695:[C6H9]+;83.0851:[C6H10]+H+;87.0438:[C4H5O2+H]+H+;93.0694:[C7H11-2H]+;95.0852:[C7H11]+;96.0886:[C7H12]+;97.0646:[C6H7O+H]+H+;97.1007:[C7H12]+H+;101.0598:[C5H7O2+H]+H+;107.0484:[C7H9O-2H]+;107.0847:[C8H13-2H]+;109.0998:[C8H13]+;110.1056:[C8H14]+;111.0801:[C7H9O+H]+H+;111.1156:[C8H14]+H+;113.0596:[C6H9O2]+;113.0955:[C7H11O+H]+H+;115.073:[C6H9O2+H]+H+;121.1001:[C9H15-2H]+;123.08:[C8H11O]+;123.116:[C9H15]+;125.0975:[C8H11O+H]+H+;135.1159:[C10H17-2H]+;149.1316:[C11H19-2H]+;153.1265:[C10H15O+H]+H+;163.1485:[C12H21-2H]+;165.1634:[C12H21]+;177.1636:[C13H23-2H]+;181.1589:[C12H19O+H]+H+;195.1752:[C13H21O+H]+H+;219.2095:[C16H28-H]+ UHFFFAOYSA PCBKWKNYISJGPJ 902.8193429214916 57.0705_217.2;69.0697_369.2;71.0855_178.1;81.0695_695.0;83.0851_564.7;87.0438_521.2;93.0694_291.0;95.0852_695.0;96.0886_225.9;97.0646_395.3;97.1007_999.0;101.0598_191.1;107.0484_521.2;107.0847_521.2;109.0998_738.4;110.1056_208.5;111.0801_330.1;111.1156_425.7;113.0596_230.2;113.0955_182.4;115.073_173.7;121.1001_608.1;123.08_304.0;123.116_304.0;125.0975_178.1;135.1159_999.0;149.1316_477.8;153.1265_356.2;163.1485_738.4;165.1634_291.0;177.1636_308.4;181.1589_221.5;195.1752_182.4;219.2095_325.8 34 42 1120 1120_CNP0135366 0.8205992066802892 0.9923646158527604 InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h10-11H,2-9,12-15H2,1H3,(H,17,18) 348.0;696.0;348.0;696.0;696.0;348.0;896.0;696.0;696.0;972.0;696.0;348.0;908.0;896.0;696.0;696.0;808.0;696.0;712.0;1191.0;612.0;896.0;708.0;696.0;808.0;896.0;896.0;808.0;896.0;696.0;896.0;808.0;808.0;1203.0 2 57.0705:[C]([C])[C][C];69.0697:[C]([C])[C][C]=[C];71.0855:[C]([C])[C][C][C];81.0695:[C](=[C])[C][C][C][C];83.0851:[C]([C])[C][C][C]=[C];87.0438:[C]([C])[C]C(=O)[O];93.0694:[C]([C])=[C][C][C][C][C];95.0852:[C]([C])=[C][C][C][C][C];96.0886:[C]([C])[C][C][C][C]=[C];97.0646:[C]([C])[C][C][C][C]=O;97.1007:[C]([C])[C][C][C][C]=[C];101.0598:[C]([C])[C][C]C(=O)[O];107.0484:[C](=[C])[C][C][C][C][C]=O;107.0847:[C]([C])[C]=[C][C][C][C][C];109.0998:[C]([C])[C]=[C][C][C][C][C];110.1056:[C]([C])[C][C][C][C][C]=[C];111.0801:[C](=[C])[C][C][C][C][C]=O;111.1156:[C]([C])[C][C][C][C][C]=[C];113.0596:[C]([C])[C][C][C]C(=O)[O];113.0955:[C](=[C])[C][C][C][C][C][O];115.073:[C]([C])[C][C][C]C(=O)[O];121.1001:[C]([C])[C][C]=[C][C][C][C][C];123.08:[C]([C])=[C][C][C][C][C][C]=O;123.116:[C]([C])[C][C]=[C][C][C][C][C];125.0975:[C]([C])=[C][C][C][C][C][C]=O;135.1159:[C]([C])[C][C][C]=[C][C][C][C][C];149.1316:[C]([C])[C][C][C][C]=[C][C][C][C][C];153.1265:[C]([C])[C][C]=[C][C][C][C][C][C]=O;163.1485:[C]([C])[C][C][C][C][C]=[C][C][C][C][C];165.1634:[C]([C])[C][C][C][C][C]=[C][C][C][C][C];177.1636:[C]([C])[C][C][C][C][C][C]=[C][C][C][C][C];181.1589:[C]([C])[C][C][C][C]=[C][C][C][C][C][C]=O;195.1752:[C]([C])[C][C][C][C][C]=[C][C][C][C][C][C]=O;219.2095:[C]([C])[C][C][C][C][C][C][C][C]=[C][C][C][C][C][C] 254.2245802 CNP0204690 C16H30O2 57.0705:[C4H9]+;69.0697:[C5H8]+H+;71.0855:[C5H11]+;81.0695:[C6H9]+;83.0851:[C6H10]+H+;87.0438:[C4H7O2]+;93.0694:[C7H11-2H]+;95.0852:[C7H11]+;96.0886:[C7H12]+;97.0646:[C6H8O]+H+;97.1007:[C7H12]+H+;101.0598:[C5H9O2]+;107.0484:[C7H9O-2H]+;107.0847:[C8H13-2H]+;109.0998:[C8H13]+;110.1056:[C8H14]+;111.0801:[C7H9O+H]+H+;111.1156:[C8H14]+H+;113.0596:[C6H10O2-H]+;113.0955:[C7H11O+H]+H+;115.073:[C6H10O2]+H+;121.1001:[C9H15-2H]+;123.08:[C8H11O]+;123.116:[C9H15]+;125.0975:[C8H11O+H]+H+;135.1159:[C10H17-2H]+;149.1316:[C11H19-2H]+;153.1265:[C10H15O+H]+H+;163.1485:[C12H21-2H]+;165.1634:[C12H21]+;177.1636:[C13H23-2H]+;181.1589:[C12H19O+H]+H+;195.1752:[C13H21O+H]+H+;219.2095:[C16H28-H]+ UHFFFAOYSA NNNVXFKZMRGJPM 896.5074260411452 57.0705_217.2;69.0697_369.2;71.0855_178.1;81.0695_695.0;83.0851_564.7;87.0438_521.2;93.0694_291.0;95.0852_695.0;96.0886_225.9;97.0646_395.3;97.1007_999.0;101.0598_191.1;107.0484_521.2;107.0847_521.2;109.0998_738.4;110.1056_208.5;111.0801_330.1;111.1156_425.7;113.0596_230.2;113.0955_182.4;115.073_173.7;121.1001_608.1;123.08_304.0;123.116_304.0;125.0975_178.1;135.1159_999.0;149.1316_477.8;153.1265_356.2;163.1485_738.4;165.1634_291.0;177.1636_308.4;181.1589_221.5;195.1752_182.4;219.2095_325.8 34 42 1120 1120_CNP0204690 0.9550242943457704 0.9528242864674412 InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h9-10H,2-8,11-15H2,1H3,(H,17,18) 348.0;696.0;348.0;796.0;696.0;348.0;896.0;696.0;696.0;708.0;696.0;348.0;896.0;696.0;696.0;972.0;696.0;1172.0;348.0;896.0;708.0;696.0;808.0;896.0;896.0;808.0;896.0;696.0;896.0;808.0;808.0;1203.0 2 57.0705:[C]([C])[C][C];69.0697:[C]([C])[C][C]=[C];71.0855:[C]([C])[C][C][C];81.0695:[C]([C])[C][C][C]=[C];83.0851:[C]([C])[C][C][C]=[C];87.0438:[C]([C])[C]C(=O)[O];93.0694:[C](=[C])[C][C][C][C][C];95.0852:[C](=[C])[C][C][C][C][C];96.0886:[C]([C])[C][C][C][C]=[C];97.0646:[C]([C])[C][C][C][C]=O;97.1007:[C]([C])[C][C][C][C]=[C];101.0598:[C]([C])[C][C]C(=O)[O];107.0847:[C]([C])=[C][C][C][C][C][C];109.0998:[C]([C])=[C][C][C][C][C][C];110.1056:[C]([C])[C][C][C][C][C]=[C];111.0801:[C]([C])[C][C][C][C][C]=O;111.1156:[C]([C])[C][C][C][C][C]=[C];113.0955:[C]([C])[C][C][C][C][C]=O;115.073:[C]([C])[C][C][C]C(=O)[O];121.1001:[C]([C])[C]=[C][C][C][C][C][C];123.08:[C](=[C])[C][C][C][C][C][C]=O;123.116:[C]([C])[C]=[C][C][C][C][C][C];125.0975:[C](=[C])[C][C][C][C][C][C]=O;135.1159:[C]([C])[C][C]=[C][C][C][C][C][C];149.1316:[C]([C])[C][C][C]=[C][C][C][C][C][C];153.1265:[C]([C])[C]=[C][C][C][C][C][C][C]=O;163.1485:[C]([C])[C][C][C][C]=[C][C][C][C][C][C];165.1634:[C]([C])[C][C][C][C]=[C][C][C][C][C][C];177.1636:[C]([C])[C][C][C][C][C]=[C][C][C][C][C][C];181.1589:[C]([C])[C][C][C]=[C][C][C][C][C][C][C]=O;195.1752:[C]([C])[C][C][C][C]=[C][C][C][C][C][C][C]=O;219.2095:[C]([C])[C][C][C][C][C][C][C]=[C][C][C][C][C][C][C] 254.2245802 CNP0272289 C16H30O2 57.0705:[C4H9]+;69.0697:[C5H8]+H+;71.0855:[C5H11]+;81.0695:[C6H10-H]+;83.0851:[C6H10]+H+;87.0438:[C4H7O2]+;93.0694:[C7H11-2H]+;95.0852:[C7H11]+;96.0886:[C7H12]+;97.0646:[C6H9O]+;97.1007:[C7H12]+H+;101.0598:[C5H9O2]+;107.0847:[C8H13-2H]+;109.0998:[C8H13]+;110.1056:[C8H14]+;111.0801:[C7H10O]+H+;111.1156:[C8H14]+H+;113.0955:[C7H10O+2H]+H+;115.073:[C6H11O2]+;121.1001:[C9H15-2H]+;123.08:[C8H11O]+;123.116:[C9H15]+;125.0975:[C8H11O+H]+H+;135.1159:[C10H17-2H]+;149.1316:[C11H19-2H]+;153.1265:[C10H15O+H]+H+;163.1485:[C12H21-2H]+;165.1634:[C12H21]+;177.1636:[C13H23-2H]+;181.1589:[C12H19O+H]+H+;195.1752:[C13H21O+H]+H+;219.2095:[C16H28-H]+ UHFFFAOYSA PJHOFUXBXJNUAC 860.7864840045431 57.0705_217.2;69.0697_369.2;71.0855_178.1;81.0695_695.0;83.0851_564.7;87.0438_521.2;93.0694_291.0;95.0852_695.0;96.0886_225.9;97.0646_395.3;97.1007_999.0;101.0598_191.1;107.0847_521.2;109.0998_738.4;110.1056_208.5;111.0801_330.1;111.1156_425.7;113.0955_182.4;115.073_173.7;121.1001_608.1;123.08_304.0;123.116_304.0;125.0975_178.1;135.1159_999.0;149.1316_477.8;153.1265_356.2;163.1485_738.4;165.1634_291.0;177.1636_308.4;181.1589_221.5;195.1752_182.4;219.2095_325.8 32 42 1120 1120_CNP0272289 1.0 0.9525191546078524 InChI=1S/C16H30O2/c1-15(2)13-11-9-7-5-3-4-6-8-10-12-14-16(17)18/h6,8,15H,3-5,7,9-14H2,1-2H3,(H,17,18) 348.0;696.0;348.0;696.0;696.0;348.0;896.0;696.0;696.0;808.0;696.0;612.0;908.0;896.0;696.0;696.0;808.0;696.0;348.0;1191.0;448.0;896.0;708.0;696.0;808.0;896.0;896.0;808.0;896.0;696.0;808.0;808.0;1203.0 2 57.0705:[C]([C])([C])[C];69.0697:[C]([C])=[C][C][C];71.0855:[C]([C])[C]([C])[C];81.0695:[C]([C])=[C][C][C][C];83.0851:[C]([C])[C]=[C][C][C];87.0438:[C]([C])[C]C(=O)[O];93.0694:[C]([C])[C]=[C][C][C][C];95.0852:[C]([C])[C]=[C][C][C][C];96.0886:[C]([C])[C]=[C][C][C][C];97.0646:[C](=[C])[C][C][C][C]=O;97.1007:[C]([C][C])[C]=[C][C][C];101.0598:[C]([C])[C][C]C(=O)[O];107.0484:[C]([C])=[C][C][C][C][C]=O;107.0847:[C]([C][C])[C]=[C][C][C][C];109.0998:[C]([C][C])[C]=[C][C][C][C];110.1056:[C]([C][C])[C]=[C][C][C][C];111.0801:[C]([C])=[C][C][C][C][C]=O;111.1156:[C]([C][C][C])[C]=[C][C][C];113.0596:[C](=[C])[C][C][C]C(=O)[O];113.0955:[C]([C])=[C][C][C][C][C][O];115.073:[C](=[C])[C][C][C]C(=O)[O];121.1001:[C]([C][C][C])[C]=[C][C][C][C];123.08:[C]([C])[C]=[C][C][C][C][C]=O;123.116:[C]([C][C][C])[C]=[C][C][C][C];125.0975:[C]([C])[C]=[C][C][C][C][C]=O;135.1159:[C]([C][C][C][C])[C]=[C][C][C][C];149.1316:[C]([C][C][C][C][C])[C]=[C][C][C][C];153.1265:[C]([C][C][C])[C]=[C][C][C][C][C]=O;163.1485:[C]([C][C][C][C][C][C])[C]=[C][C][C][C];165.1634:[C]([C][C][C][C][C][C])[C]=[C][C][C][C];181.1589:[C]([C][C][C][C][C])[C]=[C][C][C][C][C]=O;195.1752:[C]([C][C][C][C][C][C])[C]=[C][C][C][C][C]=O;219.2095:[C]([C][C][C][C][C][C][C]([C])[C])[C]=[C][C][C][C][C] 254.2245802 CNP0017632 C16H30O2 57.0705:[C4H9]+;69.0697:[C5H8]+H+;71.0855:[C5H11]+;81.0695:[C6H9]+;83.0851:[C6H10]+H+;87.0438:[C4H7O2]+;93.0694:[C7H11-2H]+;95.0852:[C7H11]+;96.0886:[C7H11]+H+;97.0646:[C6H7O+H]+H+;97.1007:[C7H12]+H+;101.0598:[C5H8O2]+H+;107.0484:[C7H9O-2H]+;107.0847:[C8H13-2H]+;109.0998:[C8H13]+;110.1056:[C8H13]+H+;111.0801:[C7H9O+H]+H+;111.1156:[C8H14]+H+;113.0596:[C6H9O2]+;113.0955:[C7H11O+H]+H+;115.073:[C6H9O2+H]+H+;121.1001:[C9H15-2H]+;123.08:[C8H11O]+;123.116:[C9H15]+;125.0975:[C8H11O+H]+H+;135.1159:[C10H17-2H]+;149.1316:[C11H19-2H]+;153.1265:[C10H15O+H]+H+;163.1485:[C12H21-2H]+;165.1634:[C12H21]+;181.1589:[C12H19O+H]+H+;195.1752:[C13H21O+H]+H+;219.2095:[C16H28-H]+ UHFFFAOYSA LLPIORNGAIETEI 860.5108262738329 57.0705_217.2;69.0697_369.2;71.0855_178.1;81.0695_695.0;83.0851_564.7;87.0438_521.2;93.0694_291.0;95.0852_695.0;96.0886_225.9;97.0646_395.3;97.1007_999.0;101.0598_191.1;107.0484_521.2;107.0847_521.2;109.0998_738.4;110.1056_208.5;111.0801_330.1;111.1156_425.7;113.0596_230.2;113.0955_182.4;115.073_173.7;121.1001_608.1;123.08_304.0;123.116_304.0;125.0975_178.1;135.1159_999.0;149.1316_477.8;153.1265_356.2;163.1485_738.4;165.1634_291.0;181.1589_221.5;195.1752_182.4;219.2095_325.8 33 42 1120 1120_CNP0017632 0.9203004628600536 0.9485647006309348 InChI=1S/C16H30O2/c1-15(2)13-11-9-7-5-3-4-6-8-10-12-14-16(17)18/h8,10,15H,3-7,9,11-14H2,1-2H3,(H,17,18) 348.0;696.0;348.0;696.0;696.0;612.0;896.0;696.0;696.0;808.0;696.0;448.0;908.0;896.0;696.0;696.0;808.0;696.0;348.0;1191.0;448.0;896.0;708.0;696.0;808.0;896.0;896.0;808.0;896.0;696.0;808.0;808.0;1203.0 2 57.0705:[C]([C])([C])[C];69.0697:[C]([C])[C]=[C][C];71.0855:[C]([C])[C]([C])[C];81.0695:[C]([C])[C]=[C][C][C];83.0851:[C]([C])[C][C]=[C][C];87.0438:[C]([C])[C]C(=O)[O];93.0694:[C]([C])[C][C]=[C][C][C];95.0852:[C]([C])[C][C]=[C][C][C];96.0886:[C]([C])[C][C]=[C][C][C];97.0646:[C]([C])=[C][C][C][C]=O;97.1007:[C]([C][C])[C][C]=[C][C];101.0598:[C](=[C])[C][C]C(=O)[O];107.0484:[C]([C])[C]=[C][C][C][C]=O;107.0847:[C]([C][C])[C][C]=[C][C][C];109.0998:[C]([C][C])[C][C]=[C][C][C];110.1056:[C]([C][C])[C][C]=[C][C][C];111.0801:[C]([C])[C]=[C][C][C][C]=O;111.1156:[C]([C][C][C])[C][C]=[C][C];113.0596:[C]([C])=[C][C][C]C(=O)[O];113.0955:[C]([C])[C]=[C][C][C][C][O];115.073:[C]([C])=[C][C][C]C(=O)[O];121.1001:[C]([C][C][C])[C][C]=[C][C][C];123.08:[C]([C])[C][C]=[C][C][C][C]=O;123.116:[C]([C][C][C])[C][C]=[C][C][C];125.0975:[C]([C])[C][C]=[C][C][C][C]=O;135.1159:[C]([C][C][C][C])[C][C]=[C][C][C];149.1316:[C]([C][C][C][C][C])[C][C]=[C][C][C];153.1265:[C]([C][C][C])[C][C]=[C][C][C][C]=O;163.1485:[C]([C][C][C][C][C][C])[C][C]=[C][C][C];165.1634:[C]([C][C][C][C][C][C])[C][C]=[C][C][C];181.1589:[C]([C][C][C][C][C])[C][C]=[C][C][C][C]=O;195.1752:[C]([C][C][C][C][C][C])[C][C]=[C][C][C][C]=O;219.2095:[C]([C][C][C][C][C][C][C]([C])[C])[C][C]=[C][C][C][C] 254.2245802 CNP0306603 C16H30O2 57.0705:[C4H9]+;69.0697:[C5H8]+H+;71.0855:[C5H11]+;81.0695:[C6H9]+;83.0851:[C6H10]+H+;87.0438:[C4H6O2]+H+;93.0694:[C7H11-2H]+;95.0852:[C7H11]+;96.0886:[C7H11]+H+;97.0646:[C6H7O+H]+H+;97.1007:[C7H12]+H+;101.0598:[C5H7O2+H]+H+;107.0484:[C7H9O-2H]+;107.0847:[C8H13-2H]+;109.0998:[C8H13]+;110.1056:[C8H13]+H+;111.0801:[C7H9O+H]+H+;111.1156:[C8H14]+H+;113.0596:[C6H9O2]+;113.0955:[C7H11O+H]+H+;115.073:[C6H9O2+H]+H+;121.1001:[C9H15-2H]+;123.08:[C8H11O]+;123.116:[C9H15]+;125.0975:[C8H11O+H]+H+;135.1159:[C10H17-2H]+;149.1316:[C11H19-2H]+;153.1265:[C10H15O+H]+H+;163.1485:[C12H21-2H]+;165.1634:[C12H21]+;181.1589:[C12H19O+H]+H+;195.1752:[C13H21O+H]+H+;219.2095:[C16H28-H]+ UHFFFAOYSA CJTYPEFCSFAJMF 856.938351701875 57.0705_217.2;69.0697_369.2;71.0855_178.1;81.0695_695.0;83.0851_564.7;87.0438_521.2;93.0694_291.0;95.0852_695.0;96.0886_225.9;97.0646_395.3;97.1007_999.0;101.0598_191.1;107.0484_521.2;107.0847_521.2;109.0998_738.4;110.1056_208.5;111.0801_330.1;111.1156_425.7;113.0596_230.2;113.0955_182.4;115.073_173.7;121.1001_608.1;123.08_304.0;123.116_304.0;125.0975_178.1;135.1159_999.0;149.1316_477.8;153.1265_356.2;163.1485_738.4;165.1634_291.0;181.1589_221.5;195.1752_182.4;219.2095_325.8 33 42 1120 1120_CNP0306603 0.874391425360795 0.9436569305134296 InChI=1S/C16H30O2/c1-14(2)10-7-5-4-6-8-11-15(3)12-9-13-16(17)18/h12,14H,4-11,13H2,1-3H3,(H,17,18) 348.0;696.0;348.0;696.0;696.0;612.0;896.0;696.0;696.0;808.0;696.0;896.0;908.0;896.0;696.0;696.0;808.0;696.0;348.0;1191.0;448.0;896.0;708.0;696.0;808.0;896.0;896.0;808.0;896.0;696.0;808.0;808.0;1203.0 2 57.0705:[C]([C])([C])[C];69.0697:[C]([C])C([C])=[C];71.0855:[C]([C])[C]([C])[C];81.0695:[C]([C][C])=C([C])[C];83.0851:[C]([C])[C]C([C])=[C];87.0438:[C][C][C]C(=O)[O];93.0694:[C]([C])C([C])=[C][C][C];95.0852:[C]([C])C([C])=[C][C][C];96.0886:[C]([C])[C][C]C([C])=[C];97.0646:[C]([C][C][C]=O)=[C][C];97.1007:[C]([C])[C][C]C([C])=[C];101.0598:[C]([C][C]C(=O)[O])=[C];107.0484:[C]([C][C][C]=O)=C([C])[C];107.0847:[C]([C])[C]C([C])=[C][C][C];109.0998:[C]([C])[C]C([C])=[C][C][C];110.1056:[C]([C])[C][C]C([C])=[C][C];111.0801:[C]([C][C][C]=O)=C([C])[C];111.1156:[C]([C])[C][C]C([C])=[C][C];113.0596:[C]([C][C]C(=O)[O])=[C][C];113.0955:[C]([C][C][C][O])=C([C])[C];115.073:[C]([C][C]C(=O)[O])=[C][C];121.1001:[C]([C])[C][C]C([C])=[C][C][C];123.08:[C]([C])C([C])=[C][C][C][C]=O;123.116:[C]([C])[C][C]C([C])=[C][C][C];125.0975:[C]([C])C([C])=[C][C][C][C]=O;135.1159:[C][C][C][C][C]C([C])=[C][C][C];149.1316:[C]([C][C][C][C]C([C])=[C][C][C])[C];153.1265:[C]([C])[C][C]C([C])=[C][C][C][C]=O;163.1485:[C]([C][C][C][C]C([C])=[C][C][C])[C][C];165.1634:[C]([C][C][C][C]C([C])=[C][C][C])[C][C];181.1589:[C]([C][C][C][C]C([C])=[C][C][C][C]=O)[C];195.1752:[C]([C][C][C][C]C([C])=[C][C][C][C]=O)[C][C];219.2095:[C]([C][C][C][C]C([C])=[C][C][C][C])[C][C][C]([C])[C] 254.2245802 CNP0427557 C16H30O2 57.0705:[C4H9]+;69.0697:[C5H8]+H+;71.0855:[C5H11]+;81.0695:[C6H9]+;83.0851:[C6H10]+H+;87.0438:[C4H6O2]+H+;93.0694:[C7H11-2H]+;95.0852:[C7H11]+;96.0886:[C7H12]+;97.0646:[C6H7O+H]+H+;97.1007:[C7H12]+H+;101.0598:[C5H6O2+2H]+H+;107.0484:[C7H9O-2H]+;107.0847:[C8H13-2H]+;109.0998:[C8H13]+;110.1056:[C8H14]+;111.0801:[C7H9O+H]+H+;111.1156:[C8H14]+H+;113.0596:[C6H9O2]+;113.0955:[C7H11O+H]+H+;115.073:[C6H9O2+H]+H+;121.1001:[C9H15-2H]+;123.08:[C8H11O]+;123.116:[C9H15]+;125.0975:[C8H11O+H]+H+;135.1159:[C10H17-2H]+;149.1316:[C11H19-2H]+;153.1265:[C10H15O+H]+H+;163.1485:[C12H21-2H]+;165.1634:[C12H21]+;181.1589:[C12H19O+H]+H+;195.1752:[C13H21O+H]+H+;219.2095:[C16H28-H]+ UHFFFAOYSA BMGIYYYMUKDBIL 852.5046463023073 57.0705_217.2;69.0697_369.2;71.0855_178.1;81.0695_695.0;83.0851_564.7;87.0438_521.2;93.0694_291.0;95.0852_695.0;96.0886_225.9;97.0646_395.3;97.1007_999.0;101.0598_191.1;107.0484_521.2;107.0847_521.2;109.0998_738.4;110.1056_208.5;111.0801_330.1;111.1156_425.7;113.0596_230.2;113.0955_182.4;115.073_173.7;121.1001_608.1;123.08_304.0;123.116_304.0;125.0975_178.1;135.1159_999.0;149.1316_477.8;153.1265_356.2;163.1485_738.4;165.1634_291.0;181.1589_221.5;195.1752_182.4;219.2095_325.8 33 42 1120 1120_CNP0427557 0.8726568531038718 0.9279176777826876 InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h7-8H,2-6,9-15H2,1H3,(H,17,18) 348.0;696.0;348.0;796.0;696.0;348.0;796.0;696.0;708.0;696.0;348.0;796.0;448.0;708.0;348.0;808.0;348.0;896.0;908.0;696.0;708.0;896.0;896.0;808.0;896.0;696.0;896.0;808.0;808.0;1203.0 2 57.0705:[C]([C])[C][C];69.0697:[C]([C])[C][C]=[C];71.0855:[C]([C])[C][C][C];81.0695:[C]([C])[C][C][C]=[C];83.0851:[C]([C])[C][C][C]=[C];87.0438:[C]([C])[C]C(=O)[O];95.0852:[C]([C])[C][C][C][C]=[C];96.0886:[C]([C])[C][C][C][C]=[C];97.0646:[C]([C])[C][C][C][C]=O;97.1007:[C]([C])[C][C][C][C]=[C];101.0598:[C]([C])[C][C]C(=O)[O];109.0998:[C]([C])[C][C][C][C]=[C][C];110.1056:[C]([C])[C][C][C][C][C]=[C];111.0801:[C]([C])[C][C][C][C][C]=O;111.1156:[C]([C])[C][C][C][C][C]=[C];113.0955:[C]([C])[C][C][C][C][C]=O;115.073:[C]([C])[C][C][C]C(=O)[O];121.1001:[C](=[C])[C][C][C][C][C][C][C];123.08:[C]([C])[C][C][C][C][C][C]=O;123.116:[C](=[C])[C][C][C][C][C][C][C];125.0975:[C]([C])[C][C][C][C][C][C]=O;135.1159:[C]([C])=[C][C][C][C][C][C][C][C];149.1316:[C]([C])[C]=[C][C][C][C][C][C][C][C];153.1265:[C](=[C])[C][C][C][C][C][C][C][C]=O;163.1485:[C]([C])[C][C]=[C][C][C][C][C][C][C][C];165.1634:[C]([C])[C][C]=[C][C][C][C][C][C][C][C];177.1636:[C]([C])[C][C][C]=[C][C][C][C][C][C][C][C];181.1589:[C]([C])[C]=[C][C][C][C][C][C][C][C][C]=O;195.1752:[C]([C])[C][C]=[C][C][C][C][C][C][C][C][C]=O;219.2095:[C]([C])[C][C][C][C][C]=[C][C][C][C][C][C][C][C][C] 254.2245802 CNP0307038 C16H30O2 57.0705:[C4H9]+;69.0697:[C5H8]+H+;71.0855:[C5H11]+;81.0695:[C6H10-H]+;83.0851:[C6H10]+H+;87.0438:[C4H7O2]+;95.0852:[C7H12-H]+;96.0886:[C7H12]+;97.0646:[C6H9O]+;97.1007:[C7H12]+H+;101.0598:[C5H9O2]+;109.0998:[C8H14-H]+;110.1056:[C8H15-H]+;111.0801:[C7H11O]+;111.1156:[C8H15]+;113.0955:[C7H11O+H]+H+;115.073:[C6H11O2]+;121.1001:[C9H15-2H]+;123.08:[C8H13O-2H]+;123.116:[C9H15]+;125.0975:[C8H13O]+;135.1159:[C10H17-2H]+;149.1316:[C11H19-2H]+;153.1265:[C10H15O+H]+H+;163.1485:[C12H21-2H]+;165.1634:[C12H21]+;177.1636:[C13H23-2H]+;181.1589:[C12H19O+H]+H+;195.1752:[C13H21O+H]+H+;219.2095:[C16H28-H]+ UHFFFAOYSA SECPZKHBENQXJG 838.2857224027252 57.0705_217.2;69.0697_369.2;71.0855_178.1;81.0695_695.0;83.0851_564.7;87.0438_521.2;95.0852_695.0;96.0886_225.9;97.0646_395.3;97.1007_999.0;101.0598_191.1;109.0998_738.4;110.1056_208.5;111.0801_330.1;111.1156_425.7;113.0955_182.4;115.073_173.7;121.1001_608.1;123.08_304.0;123.116_304.0;125.0975_178.1;135.1159_999.0;149.1316_477.8;153.1265_356.2;163.1485_738.4;165.1634_291.0;177.1636_308.4;181.1589_221.5;195.1752_182.4;219.2095_325.8 30 42 1120 1120_CNP0307038 0.9911971605425232 0.9072605962662468 InChI=1S/C16H30O2/c1-2-3-4-7-10-14-13-15(14)11-8-5-6-9-12-16(17)18/h14-15H,2-13H2,1H3,(H,17,18) 348.0;696.0;348.0;796.0;696.0;348.0;796.0;696.0;708.0;696.0;348.0;796.0;696.0;708.0;696.0;808.0;348.0;896.0;1156.0;696.0;1056.0;896.0;896.0;808.0;896.0;696.0;896.0;808.0;808.0;1203.0 2 57.0705:[C]([C])[C][C];69.0697:[C]([C])[C]1[C][C]1;71.0855:[C]([C])[C][C][C];81.0695:[C]([C])[C][C]1[C][C]1;83.0851:[C]([C])[C][C]1[C][C]1;87.0438:[C]([C])[C]C(=O)[O];95.0852:[C]([C])[C][C][C]1[C][C]1;96.0886:[C]([C])[C][C][C]1[C][C]1;97.0646:[C]([C][C])[C][C][C]=O;97.1007:[C]([C])[C][C][C]1[C][C]1;101.0598:[C]([C])[C][C]C(=O)[O];109.0998:[C]([C])[C][C][C][C]1[C][C]1;110.1056:[C]([C])[C][C][C][C]1[C][C]1;111.0801:[C]([C][C][C])[C][C][C]=O;111.1156:[C]([C])[C][C][C][C]1[C][C]1;113.0955:[C]([C][C][C])[C][C][C]=O;115.073:[C]([C][C])[C][C]C(=O)[O];121.1001:[C]([C][C][C][C]1[C][C]1)[C][C];123.08:[C]([C][C][C][C])[C][C][C]=O;123.116:[C]([C][C][C][C]1[C][C]1)[C][C];125.0975:[C]([C][C][C][C])[C][C][C]=O;135.1159:[C]([C][C][C][C]1[C][C]1[C])[C][C];149.1316:[C]([C][C][C][C]1[C][C]1[C][C])[C][C];153.1265:[C]([C][C][C][C]1[C][C]1)[C][C][C]=O;163.1485:[C]([C][C][C][C]1[C][C]1[C][C][C])[C][C];165.1634:[C]([C][C][C][C]1[C][C]1[C][C][C])[C][C];177.1636:[C]([C])[C][C][C]1[C][C]1[C][C][C][C][C][C];181.1589:[C]([C][C][C][C]1[C][C]1[C][C])[C][C][C]=O;195.1752:[C]([C][C][C][C]1[C][C]1[C][C][C])[C][C][C]=O;219.2095:[C]([C])[C][C][C][C][C]1[C][C]1[C][C][C][C][C][C][C] 254.2245802 CNP0435243 C16H30O2 57.0705:[C4H9]+;69.0697:[C5H8]+H+;71.0855:[C5H11]+;81.0695:[C6H10-H]+;83.0851:[C6H10]+H+;87.0438:[C4H7O2]+;95.0852:[C7H12-H]+;96.0886:[C7H12]+;97.0646:[C6H9O]+;97.1007:[C7H12]+H+;101.0598:[C5H9O2]+;109.0998:[C8H14-H]+;110.1056:[C8H14]+;111.0801:[C7H11O]+;111.1156:[C8H14]+H+;113.0955:[C7H11O+H]+H+;115.073:[C6H11O2]+;121.1001:[C9H15-2H]+;123.08:[C8H12O-H]+;123.116:[C9H15]+;125.0975:[C8H12O]+H+;135.1159:[C10H17-2H]+;149.1316:[C11H19-2H]+;153.1265:[C10H15O+H]+H+;163.1485:[C12H21-2H]+;165.1634:[C12H21]+;177.1636:[C13H23-2H]+;181.1589:[C12H19O+H]+H+;195.1752:[C13H21O+H]+H+;219.2095:[C16H28-H]+ UHFFFAOYSA WDBCAZUOLZZIEJ 819.6240060496964 57.0705_217.2;69.0697_369.2;71.0855_178.1;81.0695_695.0;83.0851_564.7;87.0438_521.2;95.0852_695.0;96.0886_225.9;97.0646_395.3;97.1007_999.0;101.0598_191.1;109.0998_738.4;110.1056_208.5;111.0801_330.1;111.1156_425.7;113.0955_182.4;115.073_173.7;121.1001_608.1;123.08_304.0;123.116_304.0;125.0975_178.1;135.1159_999.0;149.1316_477.8;153.1265_356.2;163.1485_738.4;165.1634_291.0;177.1636_308.4;181.1589_221.5;195.1752_182.4;219.2095_325.8 30 42 1120 1120_CNP0435243 0.8182770509715221 0.9045575995431584 InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h6-7H,2-5,8-15H2,1H3,(H,17,18) 348.0;696.0;348.0;796.0;696.0;348.0;796.0;448.0;708.0;348.0;348.0;796.0;448.0;708.0;348.0;808.0;348.0;908.0;796.0;708.0;896.0;896.0;972.0;896.0;696.0;896.0;808.0;808.0;1203.0 2 57.0705:[C]([C])[C][C];69.0697:[C]([C])[C][C]=[C];71.0855:[C]([C])[C][C][C];81.0695:[C]([C])[C][C][C]=[C];83.0851:[C]([C])[C][C][C]=[C];87.0438:[C]([C])[C]C(=O)[O];95.0852:[C]([C])[C][C][C]=[C][C];96.0886:[C]([C])[C][C][C][C]=[C];97.0646:[C]([C])[C][C][C][C]=O;97.1007:[C]([C])[C][C][C][C]=[C];101.0598:[C]([C])[C][C]C(=O)[O];109.0998:[C]([C])[C][C][C]=[C][C][C];110.1056:[C]([C])[C][C][C][C]=[C][C];111.0801:[C]([C])[C][C][C][C][C]=O;111.1156:[C]([C])[C][C][C][C]=[C][C];113.0955:[C]([C])[C][C][C][C][C]=O;115.073:[C]([C])[C][C][C]C(=O)[O];123.08:[C]([C])[C][C][C][C][C][C]=O;123.116:[C]([C])[C][C][C]=[C][C][C][C];125.0975:[C]([C])[C][C][C][C][C][C]=O;135.1159:[C](=[C])[C][C][C][C][C][C][C][C];149.1316:[C]([C])=[C][C][C][C][C][C][C][C][C];153.1265:[C]([C])[C][C][C][C][C][C][C][C]=O;163.1485:[C]([C])[C]=[C][C][C][C][C][C][C][C][C];165.1634:[C]([C])[C]=[C][C][C][C][C][C][C][C][C];177.1636:[C]([C])[C][C]=[C][C][C][C][C][C][C][C][C];181.1589:[C]([C])=[C][C][C][C][C][C][C][C][C][C]=O;195.1752:[C]([C])[C]=[C][C][C][C][C][C][C][C][C][C]=O;219.2095:[C]([C])[C][C][C][C]=[C][C][C][C][C][C][C][C][C][C] 254.2245802 CNP0252758 C16H30O2 57.0705:[C4H9]+;69.0697:[C5H8]+H+;71.0855:[C5H11]+;81.0695:[C6H10-H]+;83.0851:[C6H10]+H+;87.0438:[C4H7O2]+;95.0852:[C7H12-H]+;96.0886:[C7H13-H]+;97.0646:[C6H9O]+;97.1007:[C7H13]+;101.0598:[C5H9O2]+;109.0998:[C8H14-H]+;110.1056:[C8H15-H]+;111.0801:[C7H11O]+;111.1156:[C8H15]+;113.0955:[C7H11O+H]+H+;115.073:[C6H11O2]+;123.08:[C8H13O-2H]+;123.116:[C9H16-H]+;125.0975:[C8H13O]+;135.1159:[C10H17-2H]+;149.1316:[C11H19-2H]+;153.1265:[C10H16O]+H+;163.1485:[C12H21-2H]+;165.1634:[C12H21]+;177.1636:[C13H23-2H]+;181.1589:[C12H19O+H]+H+;195.1752:[C13H21O+H]+H+;219.2095:[C16H28-H]+ UHFFFAOYSA HZJHNXIAYMADBX 817.1821045589513 57.0705_217.2;69.0697_369.2;71.0855_178.1;81.0695_695.0;83.0851_564.7;87.0438_521.2;95.0852_695.0;96.0886_225.9;97.0646_395.3;97.1007_999.0;101.0598_191.1;109.0998_738.4;110.1056_208.5;111.0801_330.1;111.1156_425.7;113.0955_182.4;115.073_173.7;123.08_304.0;123.116_304.0;125.0975_178.1;135.1159_999.0;149.1316_477.8;153.1265_356.2;163.1485_738.4;165.1634_291.0;177.1636_308.4;181.1589_221.5;195.1752_182.4;219.2095_325.8 29 42 1120 1120_CNP0252758 0.9829409173478184 0.8804368323905403 InChI=1S/C16H30O2/c1-15(2)13-11-9-7-5-3-4-6-8-10-12-14-16(17)18/h5,7,15H,3-4,6,8-14H2,1-2H3,(H,17,18) 348.0;696.0;348.0;796.0;696.0;348.0;796.0;696.0;708.0;696.0;348.0;796.0;448.0;708.0;348.0;808.0;348.0;896.0;908.0;696.0;708.0;896.0;896.0;808.0;896.0;696.0;808.0;808.0;1203.0 2 57.0705:[C]([C])([C])[C];69.0697:[C]([C])=[C][C][C];71.0855:[C]([C])[C]([C])[C];81.0695:[C]([C])=[C][C][C][C];83.0851:[C]([C])[C][C][C][C];87.0438:[C]([C])[C]C(=O)[O];95.0852:[C](=[C])[C][C][C][C][C];96.0886:[C](=[C])[C][C][C][C][C];97.0646:[C]([C])[C][C][C][C]=O;97.1007:[C](=[C])[C][C][C][C][C];101.0598:[C]([C])[C][C]C(=O)[O];109.0998:[C]([C])=[C][C][C][C][C][C];110.1056:[C](=[C])[C][C][C][C]([C])[C];111.0801:[C]([C])[C][C][C][C][C]=O;111.1156:[C](=[C])[C][C][C][C]([C])[C];113.0955:[C]([C])[C][C][C][C][C]=O;115.073:[C]([C])[C][C][C]C(=O)[O];121.1001:[C]([C][C]=[C])[C][C][C][C][C];123.08:[C]([C])[C][C][C][C][C][C]=O;123.116:[C]([C][C]=[C])[C][C][C][C][C];125.0975:[C]([C])[C][C][C][C][C][C]=O;135.1159:[C]([C][C]=[C][C])[C][C][C][C][C];149.1316:[C]([C][C]=[C][C][C])[C][C][C][C][C];153.1265:[C]([C][C]=[C])[C][C][C][C][C][C]=O;163.1485:[C]([C][C]=[C][C][C][C])[C][C][C][C][C];165.1634:[C]([C][C]=[C][C][C][C])[C][C][C][C][C];181.1589:[C]([C][C]=[C][C][C])[C][C][C][C][C][C]=O;195.1752:[C]([C][C]=[C][C][C][C])[C][C][C][C][C][C]=O;219.2095:[C]([C][C]=[C][C][C][C][C]([C])[C])[C][C][C][C][C][C] 254.2245802 CNP0173044 C16H30O2 57.0705:[C4H9]+;69.0697:[C5H8]+H+;71.0855:[C5H11]+;81.0695:[C6H10-H]+;83.0851:[C6H11]+;87.0438:[C4H7O2]+;95.0852:[C7H12-H]+;96.0886:[C7H12]+;97.0646:[C6H9O]+;97.1007:[C7H12]+H+;101.0598:[C5H9O2]+;109.0998:[C8H14-H]+;110.1056:[C8H15-H]+;111.0801:[C7H11O]+;111.1156:[C8H15]+;113.0955:[C7H11O+H]+H+;115.073:[C6H11O2]+;121.1001:[C9H15-2H]+;123.08:[C8H13O-2H]+;123.116:[C9H15]+;125.0975:[C8H13O]+;135.1159:[C10H17-2H]+;149.1316:[C11H19-2H]+;153.1265:[C10H15O+H]+H+;163.1485:[C12H21-2H]+;165.1634:[C12H21]+;181.1589:[C12H19O+H]+H+;195.1752:[C13H21O+H]+H+;219.2095:[C16H28-H]+ UHFFFAOYSA YRYADTKRRRPFOA 795.3912763404853 57.0705_217.2;69.0697_369.2;71.0855_178.1;81.0695_695.0;83.0851_564.7;87.0438_521.2;95.0852_695.0;96.0886_225.9;97.0646_395.3;97.1007_999.0;101.0598_191.1;109.0998_738.4;110.1056_208.5;111.0801_330.1;111.1156_425.7;113.0955_182.4;115.073_173.7;121.1001_608.1;123.08_304.0;123.116_304.0;125.0975_178.1;135.1159_999.0;149.1316_477.8;153.1265_356.2;163.1485_738.4;165.1634_291.0;181.1589_221.5;195.1752_182.4;219.2095_325.8 29 42 1120 1120_CNP0173044 0.9744158209156544 0.8597797508740993 InChI=1S/C16H30O2/c1-13(2)8-7-10-15-12-14(15)9-5-3-4-6-11-16(17)18/h13-15H,3-12H2,1-2H3,(H,17,18) 348.0;696.0;348.0;796.0;696.0;348.0;796.0;696.0;708.0;696.0;348.0;796.0;696.0;708.0;696.0;808.0;348.0;896.0;1156.0;696.0;1056.0;896.0;896.0;808.0;896.0;696.0;808.0;808.0;1203.0 2 57.0705:[C]([C])([C])[C];69.0697:[C]([C])[C]1[C][C]1;71.0855:[C]([C])[C]([C])[C];81.0695:[C]([C])[C][C]1[C][C]1;83.0851:[C]([C])[C][C]1[C][C]1;87.0438:[C]([C])[C]C(=O)[O];95.0852:[C]([C])[C][C]1[C][C]1[C];96.0886:[C]([C])[C][C]1[C][C]1[C];97.0646:[C]([C][C])[C][C][C]=O;97.1007:[C]([C])[C][C]1[C][C]1[C];101.0598:[C]([C])[C][C]C(=O)[O];109.0998:[C]([C])[C][C]1[C][C]1[C][C];110.1056:[C]([C])[C][C]1[C][C]1[C][C];111.0801:[C]([C][C][C])[C][C][C]=O;111.1156:[C]([C])[C][C]1[C][C]1[C][C];113.0955:[C]([C][C][C])[C][C][C]=O;115.073:[C]([C][C])[C][C]C(=O)[O];121.1001:[C]([C][C][C][C]1[C][C]1)[C][C];123.08:[C]([C][C][C][C])[C][C][C]=O;123.116:[C]([C][C][C][C]1[C][C]1)[C][C];125.0975:[C]([C][C][C][C])[C][C][C]=O;135.1159:[C]([C][C][C][C]1[C][C]1[C])[C][C];149.1316:[C]([C][C][C][C]1[C][C]1[C][C])[C][C];153.1265:[C]([C][C][C][C]1[C][C]1)[C][C][C]=O;163.1485:[C]([C][C][C][C]1[C][C]1[C][C][C])[C][C];165.1634:[C]([C][C][C][C]1[C][C]1[C][C][C])[C][C];181.1589:[C]([C][C][C][C]1[C][C]1[C][C])[C][C][C]=O;195.1752:[C]([C][C][C][C]1[C][C]1[C][C][C])[C][C][C]=O;219.2095:[C]([C][C][C][C]1[C][C]1[C][C][C][C]([C])[C])[C][C][C] 254.2245802 CNP0436088 C16H30O2 57.0705:[C4H9]+;69.0697:[C5H8]+H+;71.0855:[C5H11]+;81.0695:[C6H10-H]+;83.0851:[C6H10]+H+;87.0438:[C4H7O2]+;95.0852:[C7H12-H]+;96.0886:[C7H12]+;97.0646:[C6H9O]+;97.1007:[C7H12]+H+;101.0598:[C5H9O2]+;109.0998:[C8H14-H]+;110.1056:[C8H14]+;111.0801:[C7H11O]+;111.1156:[C8H14]+H+;113.0955:[C7H11O+H]+H+;115.073:[C6H11O2]+;121.1001:[C9H15-2H]+;123.08:[C8H12O-H]+;123.116:[C9H15]+;125.0975:[C8H12O]+H+;135.1159:[C10H17-2H]+;149.1316:[C11H19-2H]+;153.1265:[C10H15O+H]+H+;163.1485:[C12H21-2H]+;165.1634:[C12H21]+;181.1589:[C12H19O+H]+H+;195.1752:[C13H21O+H]+H+;219.2095:[C16H28-H]+ UHFFFAOYSA YFZUZBDROXPBNQ 776.7295599874565 57.0705_217.2;69.0697_369.2;71.0855_178.1;81.0695_695.0;83.0851_564.7;87.0438_521.2;95.0852_695.0;96.0886_225.9;97.0646_395.3;97.1007_999.0;101.0598_191.1;109.0998_738.4;110.1056_208.5;111.0801_330.1;111.1156_425.7;113.0955_182.4;115.073_173.7;121.1001_608.1;123.08_304.0;123.116_304.0;125.0975_178.1;135.1159_999.0;149.1316_477.8;153.1265_356.2;163.1485_738.4;165.1634_291.0;181.1589_221.5;195.1752_182.4;219.2095_325.8 29 42 1120 1120_CNP0436088 0.801495711344653 0.8423513532953824 InChI=1S/C16H30O2/c1-14(2)8-5-9-15(3)12(14)6-10-16(4,18)13(15)7-11-17/h12-13,17-18H,5-11H2,1-4H3 696.0;796.0;696.0;1492.0;796.0;1044.0;1492.0;1144.0;1156.0;1044.0;796.0;1244.0;1044.0;1044.0;1156.0;1044.0;1244.0;1056.0;796.0;1244.0;1244.0;796.0;1044.0;1244.0;1244.0;1044.0;1144.0;1044.0;1156.0;796.0;696.0;720.0 2 57.0705:[C]([C])([C])[C];69.0697:[C]([C])[C]([C])[C];71.0855:[C]([C])[C]([C])[C];81.0695:[C][C][C][C]([C])[C];83.0851:[C]([C][C])[C]([C])[C];87.0438:[C]([C][C][C][O])[O];95.0852:[C]([C])[C]([C])[C][C][C];96.0886:[C]([C])C([C])([C])[C][C];97.0646:[C][C][C]C([C])([C])[O];97.1007:[C]([C])C([C])([C])[C][C];101.0598:[C]([C][C][C]([C])[O])[O];107.0847:[C]1[C][C][C]([C])[C][C]1[C];109.0998:[C]1[C][C][C]([C])[C][C]1[C];110.1056:[C]1[C][C][C]([C])[C][C]1[C];111.0801:[C]([C])C([C])([C][C][C])[O];111.1156:[C]([C][C])C([C])([C])[C][C];113.0596:[C]([C])[C]([C][C][C][O])[O];113.0955:[C]([C])C([C])([C][C][C])[O];115.073:[C]([C][C]C([C])([C])[O])[O];121.1001:[C]1[C][C][C]([C])[C]([C])[C]1[C];123.08:[C]1[C][C][C]([C])[C]C1([C])[O];123.116:[C]1[C][C][C]([C])[C]C1([C])[C];125.0975:[C]1[C][C][C]([C])[C]C1([C])[O];135.1159:[C]1[C][C][C]([C])[C]([C][C])[C]1[C];149.1316:[C]1[C][C]C([C])([C]C1([C])[C])[C][C];153.1265:[C]([C])C1([C])[C][C][C]C([C])([C]1)[O];163.1485:[C]1[C][C]C([C])([C]([C])C1([C])[C])[C][C];165.1634:[C]1[C][C]C([C])([C]([C][C])C1([C])[C])[C];177.1636:[C]1[C][C]C([C])([C]([C])C1([C])[C])[C][C][C];181.1589:[C]1[C][C]C([C])([C]C1([C])[C])[C][C][C][O];195.1752:[C]1[C][C]C2([C])[C]([C][C]C([C])([C]2)[O])[C]1[C];219.2095:[C]1[C][C]C2([C])[C]([C][C][C]([C])[C]2[C][C])C1([C])[C] 254.2245802 CNP0397657 C16H30O2 57.0705:[C4H8]+H+;69.0697:[C5H10-H]+;71.0855:[C5H10]+H+;81.0695:[C6H10-H]+;83.0851:[C6H12-H]+;87.0438:[C4H7O2]+;95.0852:[C7H12-H]+;96.0886:[C7H13-H]+;97.0646:[C6H10O-H]+;97.1007:[C7H13]+;101.0598:[C5H10O2-H]+;107.0847:[C8H13-2H]+;109.0998:[C8H13]+;110.1056:[C8H13]+H+;111.0801:[C7H12O-H]+;111.1156:[C8H15]+;113.0596:[C6H11O2-2H]+;113.0955:[C7H12O]+H+;115.073:[C6H12O2-H]+;121.1001:[C9H15-2H]+;123.08:[C8H13O-2H]+;123.116:[C9H16-H]+;125.0975:[C8H13O]+;135.1159:[C10H17-2H]+;149.1316:[C11H19-2H]+;153.1265:[C10H17O]+;163.1485:[C12H20-H]+;165.1634:[C12H21]+;177.1636:[C13H22-H]+;181.1589:[C12H22O-H]+;195.1752:[C13H22O]+H+;219.2095:[C16H26]+H+ UHFFFAOYSA AIALTZSQORJYNJ 760.9846537264743 57.0705_217.2;69.0697_369.2;71.0855_178.1;81.0695_695.0;83.0851_564.7;87.0438_521.2;95.0852_695.0;96.0886_225.9;97.0646_395.3;97.1007_999.0;101.0598_191.1;107.0847_521.2;109.0998_738.4;110.1056_208.5;111.0801_330.1;111.1156_425.7;113.0596_230.2;113.0955_182.4;115.073_173.7;121.1001_608.1;123.08_304.0;123.116_304.0;125.0975_178.1;135.1159_999.0;149.1316_477.8;153.1265_356.2;163.1485_738.4;165.1634_291.0;177.1636_308.4;181.1589_221.5;195.1752_182.4;219.2095_325.8 32 42 1120 1120_CNP0397657 0.7034837636639735 0.831435690313524 InChI=1S/C16H30O2/c1-2-3-4-5-6-7-10-13-16(18)14-11-8-9-12-15-17/h6-7,17H,2-5,8-15H2,1H3 348.0;696.0;348.0;796.0;696.0;796.0;448.0;696.0;348.0;796.0;448.0;696.0;348.0;696.0;796.0;696.0;1291.0;1291.0;348.0;1291.0;1091.0;1291.0;348.0;348.0;1303.0 2 57.0705:[C]([C])[C][C];69.0697:[C]([C])[C][C]=[C];71.0855:[C]([C])[C][C][C];81.0695:[C]([C])[C][C][C]=[C];83.0851:[C]([C])[C][C][C]=[C];95.0852:[C]([C])[C][C][C]=[C][C];96.0886:[C]([C])[C][C][C][C]=[C];97.0646:[C]([C])=[C][C][C][C]=O;97.1007:[C]([C])[C][C][C][C]=[C];109.0998:[C]([C])[C][C][C]=[C][C][C];110.1056:[C]([C])[C][C][C][C]=[C][C];111.0801:[C]([C])[C]=[C][C][C][C]=O;111.1156:[C]([C])[C][C][C][C]=[C][C];113.0955:[C][C][C][C]C([C][C])=O;123.08:[C]([C])[C][C]=[C][C][C][C]=O;125.0975:[C]([C])[C][C]=[C][C][C][C]=O;135.1159:[C]([C])[C][C][C][C]=[C][C][C][C];149.1316:[C]([C])[C][C][C][C]=[C][C][C][C][C];153.1265:[C]([C])[C][C][C][C]=[C][C][C][C]=O;163.1485:[C]([C])[C][C][C][C]=[C][C][C][C][C][C];165.1634:[C]([C])[C][C][C][C]=[C][C][C][C][C][C];177.1636:[C]([C])[C][C][C][C]=[C][C][C][C][C][C][C];181.1589:[C]([C])[C][C][C][C]=[C][C][C]C([C][C])=O;195.1752:[C]([C])[C][C][C][C]=[C][C][C]C([C][C][C])=O;219.2095:[C]([C])[C][C][C][C]=[C][C][C][C][C][C][C][C][C][C] 254.2245802 CNP0319740 C16H30O2 57.0705:[C4H9]+;69.0697:[C5H8]+H+;71.0855:[C5H11]+;81.0695:[C6H10-H]+;83.0851:[C6H10]+H+;95.0852:[C7H12-H]+;96.0886:[C7H13-H]+;97.0646:[C6H8O]+H+;97.1007:[C7H13]+;109.0998:[C8H14-H]+;110.1056:[C8H15-H]+;111.0801:[C7H10O]+H+;111.1156:[C8H15]+;113.0955:[C7H12O]+H+;123.08:[C8H12O-H]+;125.0975:[C8H12O]+H+;135.1159:[C10H17-2H]+;149.1316:[C11H19-2H]+;153.1265:[C10H17O]+;163.1485:[C12H21-2H]+;165.1634:[C12H21]+;177.1636:[C13H23-2H]+;181.1589:[C12H21O]+;195.1752:[C13H23O]+;219.2095:[C16H29-2H]+ UHFFFAOYSA HVUVWFDIXGAFRS 751.1233862376199 57.0705_217.2;69.0697_369.2;71.0855_178.1;81.0695_695.0;83.0851_564.7;95.0852_695.0;96.0886_225.9;97.0646_395.3;97.1007_999.0;109.0998_738.4;110.1056_208.5;111.0801_330.1;111.1156_425.7;113.0955_182.4;123.08_304.0;125.0975_178.1;135.1159_999.0;149.1316_477.8;153.1265_356.2;163.1485_738.4;165.1634_291.0;177.1636_308.4;181.1589_221.5;195.1752_182.4;219.2095_325.8 25 42 1120 1120_CNP0319740 0.8985431874512994 0.8140190100038043 InChI=1S/C16H30O2/c1-11-7-6-8-16(4)10-14(18-5)13(9-12(11)16)15(2,3)17/h11-14,17H,6-10H2,1-5H3 696.0;796.0;696.0;1492.0;1044.0;1244.0;1044.0;1044.0;1156.0;1044.0;1044.0;1244.0;796.0;696.0;1156.0;696.0;1244.0;1056.0;796.0;1244.0;1244.0;796.0;1044.0;1156.0;1156.0;1044.0;708.0;808.0;1156.0;696.0;348.0 2 57.0705:[C]([C])[C][C];69.0697:[C]([C][C])[C][C];71.0855:[C]([C][C])[C][C];81.0695:[C]([C])[C]([C])[C][C];83.0851:[C]([C])[C]([C])[C][C];93.0694:[C]1[C][C][C]([C])[C][C]1;95.0852:[C]1[C][C][C]([C])[C][C]1;96.0886:[C]1[C][C][C]([C])[C][C]1;97.0646:[C]([C])([C])C([C])([C])[O];97.1007:[C]([C][C][C][C])[C][C];101.0598:[C]([C][C]([C])[O])O[C];107.0847:[C]1[C][C]C([C])([C])[C][C]1;109.0998:[C]1[C][C][C]([C])[C][C]1[C];110.1056:[C]1[C][C][C]([C])[C][C]1[C];111.0801:[C]([C])([C]O[C])[C]([C])[C];111.1156:[C]1[C][C][C]([C])[C][C]1[C];113.0596:[C]([C])([C]O[C])[C]([C])[O];113.0955:[C]([C])([C]O[C])[C]([C])[C];115.073:[C]([C]C([C])([C])[O])O[C];121.1001:[C]1[C][C]C([C])([C])[C]([C])[C]1;123.08:[C]1[C][C][C]([C][C]1[C])O[C];123.116:[C]1[C][C]C([C])([C])[C][C]1[C];125.0975:[C]1[C][C][C]([C][C]1[C])O[C];135.1159:[C]1[C][C]C([C])([C][C])[C][C]1[C];149.1316:[C]1[C][C]C([C])([C][C])[C]([C])[C]1[C];153.1265:[C]1[C][C]C([C])([C][C]O[C])[C][C]1;163.1485:[C]1[C][C]C2([C])[C][C][C][C][C]2[C]1[C];165.1634:[C]1[C][C]C2([C])[C][C][C][C][C]2[C]1[C];177.1636:[C]1[C][C][C]([C])[C]([C][C][C]([C])[C])[C]1[C];181.1589:[C]1[C][C]C2([C])[C][C]([C][C][C]2[C]1)O[C];195.1752:[C]1[C][C]C2([C])[C][C]([C][C][C]2[C]1[C])O[C] 254.2245802 CNP0133644 C16H30O2 57.0705:[C4H8]+H+;69.0697:[C5H10-H]+;71.0855:[C5H10]+H+;81.0695:[C6H10-H]+;83.0851:[C6H11]+;93.0694:[C7H11-2H]+;95.0852:[C7H11]+;96.0886:[C7H11]+H+;97.0646:[C6H10O-H]+;97.1007:[C7H13]+;101.0598:[C5H9O2]+;107.0847:[C8H13-2H]+;109.0998:[C8H14-H]+;110.1056:[C8H14]+;111.0801:[C7H12O-H]+;111.1156:[C8H14]+H+;113.0596:[C6H11O2-2H]+;113.0955:[C7H12O]+H+;115.073:[C6H12O2-H]+;121.1001:[C9H15-2H]+;123.08:[C8H13O-2H]+;123.116:[C9H16-H]+;125.0975:[C8H13O]+;135.1159:[C10H16-H]+;149.1316:[C11H18-H]+;153.1265:[C10H17O]+;163.1485:[C12H19]+;165.1634:[C12H19+H]+H+;177.1636:[C13H22-H]+;181.1589:[C12H20O]+H+;195.1752:[C13H23O]+ UHFFFAOYSA BILVSWJUTDNMCE 735.3890654192272 57.0705_217.2;69.0697_369.2;71.0855_178.1;81.0695_695.0;83.0851_564.7;93.0694_291.0;95.0852_695.0;96.0886_225.9;97.0646_395.3;97.1007_999.0;101.0598_191.1;107.0847_521.2;109.0998_738.4;110.1056_208.5;111.0801_330.1;111.1156_425.7;113.0596_230.2;113.0955_182.4;115.073_173.7;121.1001_608.1;123.08_304.0;123.116_304.0;125.0975_178.1;135.1159_999.0;149.1316_477.8;153.1265_356.2;163.1485_738.4;165.1634_291.0;177.1636_308.4;181.1589_221.5;195.1752_182.4 31 42 1120 1120_CNP0133644 0.703855178864843 0.7624447937052762 InChI=1S/C16H30O2/c1-7-15(17)14(5)10-12(3)9-13(4)11-16(6,18)8-2/h10,12-13,18H,7-9,11H2,1-6H3 696.0;696.0;696.0;796.0;696.0;908.0;808.0;348.0;708.0;1291.0;796.0;696.0;696.0;696.0;796.0;1291.0;796.0;796.0;348.0;1291.0;696.0;1291.0;1091.0;908.0;348.0;1203.0 2 57.0705:[C]([C])([C])[C];69.0697:[C]([C])[C]=[C][C];71.0855:[C]([C])[C][C][C];81.0695:[C]([C])([C])[C]=[C][C];83.0851:[C]([C])([C])[C]=[C][C];95.0852:[C]([C])[C]([C])[C][C][C];96.0886:[C]([C])[C]([C])[C][C][C];97.0646:[C]([C])C(C([C])=[C])=O;97.1007:[C]([C])[C]([C])[C][C][C];107.0847:[C]([C])[C]C([C])=[C][C][C];109.0998:[C]([C])([C][C][C])[C]=[C][C];110.1056:[C]([C])([C][C][C])[C]=[C][C];111.0801:[C]([C])[C]=C([C])C([C])=O;111.1156:[C]([C])([C][C][C])[C]=[C][C];113.0955:[C]([C])([C])[C]C([C])([C])[O];121.1001:[C]([C])[C]C([C])=[C][C]([C])[C];123.08:[C]([C])([C])[C]=C([C])C([C])=O;123.116:[C]([C])([C][C]([C])[C])[C]=[C][C];125.0975:[C]([C])C(C([C])=[C][C][C])=O;149.1316:[C]([C])[C]C([C])=[C][C]([C])[C][C][C];153.1265:[C]([C])([C][C][C])[C]=C([C])C([C])=O;163.1485:[C]([C])[C]C([C])=[C][C]([C])[C][C]([C])[C];165.1634:[C]([C])[C]C([C])=[C][C]([C])[C][C]([C])[C];177.1636:[C]([C])[C]([C])[C][C]([C])[C][C]([C])[C]=[C][C];181.1589:[C]([C])C(C([C])=[C][C]([C])[C][C]([C])[C])=O;219.2095:[C]([C])[C]C([C])=[C][C]([C])[C][C]([C])[C][C]([C])[C][C] 254.2245802 CNP0260995 C16H30O2 57.0705:[C4H8]+H+;69.0697:[C5H8]+H+;71.0855:[C5H10]+H+;81.0695:[C6H10-H]+;83.0851:[C6H10]+H+;95.0852:[C7H13-2H]+;96.0886:[C7H13-H]+;97.0646:[C6H9O]+;97.1007:[C7H13]+;107.0847:[C8H13-2H]+;109.0998:[C8H14-H]+;110.1056:[C8H14]+;111.0801:[C7H10O]+H+;111.1156:[C8H14]+H+;113.0955:[C7H14O-H]+;121.1001:[C9H15-2H]+;123.08:[C8H12O-H]+;123.116:[C9H16-H]+;125.0975:[C8H13O]+;149.1316:[C11H19-2H]+;153.1265:[C10H16O]+H+;163.1485:[C12H21-2H]+;165.1634:[C12H21]+;177.1636:[C13H23-2H]+;181.1589:[C12H21O]+;219.2095:[C16H28-H]+ UHFFFAOYSA NFZDDCVNVZBRDV 688.7966464985359 57.0705_217.2;69.0697_369.2;71.0855_178.1;81.0695_695.0;83.0851_564.7;95.0852_695.0;96.0886_225.9;97.0646_395.3;97.1007_999.0;107.0847_521.2;109.0998_738.4;110.1056_208.5;111.0801_330.1;111.1156_425.7;113.0955_182.4;121.1001_608.1;123.08_304.0;123.116_304.0;125.0975_178.1;149.1316_477.8;153.1265_356.2;163.1485_738.4;165.1634_291.0;177.1636_308.4;181.1589_221.5;219.2095_325.8 26 42 1120 1120_CNP0260995 0.7789474492370432 0.7591032915968331 InChI=1S/C16H30O2/c1-14(2,17)12-7-10-15(3)8-6-9-16(4,18-5)13(15)11-12/h12-13,17H,6-11H2,1-5H3 1144.0;1044.0;1144.0;1156.0;1044.0;1244.0;1044.0;1044.0;1244.0;1056.0;1156.0;1044.0;1044.0;1492.0;1144.0;796.0;1156.0;1244.0;1044.0;1044.0;1156.0;1156.0;796.0;708.0;808.0;1156.0;696.0;348.0 2 57.0705:[C]([C])[C][C];69.0697:[C]([C])[C]([C])[C];71.0855:[C]([C])[C]([C])[C];81.0695:[C]([C])([C])[C]([C])[C];83.0851:[C]([C])[C]([C])[C][C];93.0694:[C]1[C][C][C][C][C]1[C];95.0852:[C]1[C][C][C][C][C]1[C];96.0886:[C]1[C][C][C][C][C]1[C];97.0646:[C][C][C]([C])[C]([C])[O];97.1007:[C][C][C]([C])[C]([C])[C];107.0847:[C]1[C][C][C]([C])[C][C]1[C];109.0998:[C]1[C][C][C][C]C1([C])[C];110.1056:[C]1[C][C][C][C]C1([C])[C];111.0801:[C]([C])([C])[C][C]([C])O[C];111.1156:[C]1[C][C][C][C]C1([C])[C];113.0955:[C][C][C]([C])C([C])([C])[O];121.1001:[C]1[C][C][C]([C])[C]C1([C])[C];123.08:[C]1[C][C]C([C])([C][C]1)O[C];123.116:[C]([C])C1([C])[C][C][C][C][C]1;125.0975:[C]1[C][C]C([C])([C][C]1)O[C];135.1159:[C]1[C][C][C]([C])[C]([C])C1([C])[C];149.1316:[C]1[C][C]([C][C]C1([C])[C])[C]([C])[C];153.1265:[C]1[C][C]C([C])([C]C1([C])[C])O[C];163.1485:[C]1[C][C][C]([C])[C]2[C][C][C][C]C12[C];165.1634:[C]1[C][C][C]([C])[C]2[C][C][C][C]C12[C];177.1636:[C]([C][C])C1([C])[C][C][C]([C][C]1)[C]([C])[C];181.1589:[C]1[C][C]C([C])([C]2[C][C][C][C][C]12)O[C];195.1752:[C]1[C][C]C([C])([C]2[C][C][C][C]C12[C])O[C] 254.2245802 CNP0313496 C16H30O2 57.0705:[C4H7+H]+H+;69.0697:[C5H9]+;71.0855:[C5H9+H]+H+;81.0695:[C6H10-H]+;83.0851:[C6H11]+;93.0694:[C7H11-2H]+;95.0852:[C7H11]+;96.0886:[C7H11]+H+;97.0646:[C6H11O-2H]+;97.1007:[C7H12]+H+;107.0847:[C8H12-H]+;109.0998:[C8H13]+;110.1056:[C8H13]+H+;111.0801:[C7H12O-H]+;111.1156:[C8H13+H]+H+;113.0955:[C7H14O-H]+;121.1001:[C9H14-H]+;123.08:[C8H13O-2H]+;123.116:[C9H15]+;125.0975:[C8H13O]+;135.1159:[C10H16-H]+;149.1316:[C11H18-H]+;153.1265:[C10H18O-H]+;163.1485:[C12H19]+;165.1634:[C12H19+H]+H+;177.1636:[C13H22-H]+;181.1589:[C12H20O]+H+;195.1752:[C13H23O]+ UHFFFAOYSA HGKRVDDOQIUQDS 685.7779158762463 57.0705_217.2;69.0697_369.2;71.0855_178.1;81.0695_695.0;83.0851_564.7;93.0694_291.0;95.0852_695.0;96.0886_225.9;97.0646_395.3;97.1007_999.0;107.0847_521.2;109.0998_738.4;110.1056_208.5;111.0801_330.1;111.1156_425.7;113.0955_182.4;121.1001_608.1;123.08_304.0;123.116_304.0;125.0975_178.1;135.1159_999.0;149.1316_477.8;153.1265_356.2;163.1485_738.4;165.1634_291.0;177.1636_308.4;181.1589_221.5;195.1752_182.4 28 42 1120 1120_CNP0313496 0.6859441342843025 0.7511803791023131 InChI=1S/C16H30O2/c1-12-6-7-13-14(2,3)8-5-9-16(13,18)15(12,4)10-11-17/h12-13,17-18H,5-11H2,1-4H3 696.0;796.0;696.0;1144.0;796.0;1156.0;1056.0;1244.0;1044.0;1392.0;1156.0;1056.0;1056.0;1044.0;1044.0;1592.0;796.0;1392.0;1156.0;1244.0;1056.0;796.0;1156.0;796.0;1156.0;1056.0;796.0;696.0;720.0 2 57.0705:[C]([C])([C])[C];69.0697:[C]([C])[C]([C])[C];71.0855:[C]([C])[C]([C])[C];81.0695:[C]([C])([C])[C]([C])[C];83.0851:[C]([C][C])[C]([C])[C];95.0852:[C][C][C]([C])[C]([C])[C];96.0886:[C][C][C]([C])[C]([C])[C];97.0646:[C]([C][C]([C])[C][C])[O];97.1007:[C][C][C]([C])[C]([C])[C];101.0598:[C]([C][C]([C])[C][O])[O];107.0847:[C]1[C][C][C][C]C1([C])[C];109.0998:[C]1[C][C][C][C]C1([C])[C];110.1056:[C][C][C]([C])[C]([C])[C][C];111.0801:[C]1[C][C][C]([C][C]1[C])[O];111.1156:[C]([C])[C]C([C])([C])[C][C];113.0596:[C]([C][C]([C])[C]([C])[O])[O];113.0955:[C]([C][C]([C])[C]([C])[C])[O];115.073:[C]([C][C]([C])[C]([C])[O])[O];121.1001:[C]1[C][C][C][C]([C])C1([C])[C];123.08:[C]1[C][C][C]([C]([C])[C]1[C])[O];123.116:[C]1[C][C][C][C]([C])C1([C])[C];125.0975:[C]1[C][C][C]([C]C1([C])[C])[O];135.1159:[C]([C])[C]1C([C])([C])[C][C][C][C]1;153.1265:[C]([C])[C]1C([C])([C])[C][C][C][C]1[O];163.1485:[C]([C][C][C])[C]1C([C])([C])[C][C][C][C]1;165.1634:[C]([C][C][C])[C]1C([C])([C])[C][C][C][C]1;181.1589:[C]([C][C][C])[C]1C([C])([C])[C][C][C][C]1[O];195.1752:[C]1[C][C][C]([C])C2([C][C][C]C([C])([C])[C]12)[O];219.2095:[C]1[C][C]([C])C([C])([C][C])[C]2[C][C][C]C([C])([C])[C]12 254.2245802 CNP0429710 C16H30O2 57.0705:[C4H8]+H+;69.0697:[C5H10-H]+;71.0855:[C5H10]+H+;81.0695:[C6H10-H]+;83.0851:[C6H12-H]+;95.0852:[C7H12-H]+;96.0886:[C7H12]+;97.0646:[C6H11O-2H]+;97.1007:[C7H13]+;101.0598:[C5H9O2]+;107.0847:[C8H12-H]+;109.0998:[C8H12]+H+;110.1056:[C8H14]+;111.0801:[C7H11O]+;111.1156:[C8H15]+;113.0596:[C6H11O2-2H]+;113.0955:[C7H14O-H]+;115.073:[C6H11O2]+;121.1001:[C9H14-H]+;123.08:[C8H13O-2H]+;123.116:[C9H14]+H+;125.0975:[C8H14O-H]+;135.1159:[C10H16-H]+;153.1265:[C10H18O-H]+;163.1485:[C12H20-H]+;165.1634:[C12H20]+H+;181.1589:[C12H22O-H]+;195.1752:[C13H22O]+H+;219.2095:[C16H26]+H+ UHFFFAOYSA HWTASHGUTKENEF 678.6203149564395 57.0705_217.2;69.0697_369.2;71.0855_178.1;81.0695_695.0;83.0851_564.7;95.0852_695.0;96.0886_225.9;97.0646_395.3;97.1007_999.0;101.0598_191.1;107.0847_521.2;109.0998_738.4;110.1056_208.5;111.0801_330.1;111.1156_425.7;113.0596_230.2;113.0955_182.4;115.073_173.7;121.1001_608.1;123.08_304.0;123.116_304.0;125.0975_178.1;135.1159_999.0;153.1265_356.2;163.1485_738.4;165.1634_291.0;181.1589_221.5;195.1752_182.4;219.2095_325.8 29 42 1120 1120_CNP0429710 0.6712608521001571 0.7456181024042835 InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h3-4H,2,5-15H2,1H3,(H,17,18) 448.0;348.0;448.0;796.0;348.0;348.0;796.0;448.0;708.0;348.0;348.0;796.0;448.0;708.0;348.0;808.0;348.0;908.0;796.0;708.0;708.0;796.0;896.0;708.0;972.0;1203.0 2 57.0705:[C]([C])[C]=[C];69.0697:[C]([C])[C]=[C][C];71.0855:[C]([C])[C]=[C][C];81.0695:[C]([C])=[C][C][C][C];83.0851:[C]([C])[C]=[C][C][C];87.0438:[C]([C])[C]C(=O)[O];95.0852:[C]([C])=[C][C][C][C][C];96.0886:[C]([C])[C]=[C][C][C][C];97.0646:[C]([C])[C][C][C][C]=O;97.1007:[C]([C])[C]=[C][C][C][C];101.0598:[C]([C])[C][C]C(=O)[O];109.0998:[C]([C])=[C][C][C][C][C][C];110.1056:[C]([C])[C]=[C][C][C][C][C];111.0801:[C]([C])[C][C][C][C][C]=O;111.1156:[C]([C])[C]=[C][C][C][C][C];113.0955:[C]([C])[C][C][C][C][C]=O;115.073:[C]([C])[C][C][C]C(=O)[O];123.08:[C]([C])[C][C][C][C][C][C]=O;123.116:[C]([C])=[C][C][C][C][C][C][C];125.0975:[C]([C])[C][C][C][C][C][C]=O;153.1265:[C]([C])[C][C][C][C][C][C][C][C]=O;165.1634:[C]([C])=[C][C][C][C][C][C][C][C][C][C];177.1636:[C](=[C])[C][C][C][C][C][C][C][C][C][C][C];181.1589:[C]([C])[C][C][C][C][C][C][C][C][C][C]=O;195.1752:[C]([C])[C][C][C][C][C][C][C][C][C][C][C]=O;219.2095:[C]([C])[C]=[C][C][C][C][C][C][C][C][C][C][C][C][C] 254.2245802 CNP0122829 C16H30O2 57.0705:[C4H7+H]+H+;69.0697:[C5H9]+;71.0855:[C5H9+H]+H+;81.0695:[C6H10-H]+;83.0851:[C6H11]+;87.0438:[C4H7O2]+;95.0852:[C7H12-H]+;96.0886:[C7H13-H]+;97.0646:[C6H9O]+;97.1007:[C7H13]+;101.0598:[C5H9O2]+;109.0998:[C8H14-H]+;110.1056:[C8H15-H]+;111.0801:[C7H11O]+;111.1156:[C8H15]+;113.0955:[C7H11O+H]+H+;115.073:[C6H11O2]+;123.08:[C8H13O-2H]+;123.116:[C9H16-H]+;125.0975:[C8H13O]+;153.1265:[C10H17O]+;165.1634:[C12H22-H]+;177.1636:[C13H23-2H]+;181.1589:[C12H21O]+;195.1752:[C13H22O]+H+;219.2095:[C16H28-H]+ UHFFFAOYSA UFRASUJYZLLIJC 673.5953248612476 57.0705_217.2;69.0697_369.2;71.0855_178.1;81.0695_695.0;83.0851_564.7;87.0438_521.2;95.0852_695.0;96.0886_225.9;97.0646_395.3;97.1007_999.0;101.0598_191.1;109.0998_738.4;110.1056_208.5;111.0801_330.1;111.1156_425.7;113.0955_182.4;115.073_173.7;123.08_304.0;123.116_304.0;125.0975_178.1;153.1265_356.2;165.1634_291.0;177.1636_308.4;181.1589_221.5;195.1752_182.4;219.2095_325.8 26 42 1120 1120_CNP0122829 0.9267663134716118 0.7342347546368173 InChI=1S/C16H30O2/c1-12-13(7-11-18-12)16(4)9-5-8-15(2,3)14(16)6-10-17/h12-14,17H,5-11H2,1-4H3 696.0;796.0;696.0;1144.0;796.0;1144.0;1044.0;1044.0;1044.0;1156.0;1056.0;796.0;1044.0;696.0;1244.0;796.0;796.0;1244.0;908.0;796.0;1156.0;1044.0;1156.0;796.0;696.0;1280.0 2 57.0705:[C]([C])([C])[C];69.0697:[C]([C])[C]([C])[C];71.0855:[C]([C])[C]([C])[C];81.0695:[C]([C])C([C])([C])[C];83.0851:[C]([C][C])[C]([C])[C];95.0852:[C]([C])C([C])([C])[C][C];96.0886:[C]([C])C([C])([C])[C][C];97.0646:[C]1[C][C]([C]O1)[C][C];97.1007:[C]([C][C])C([C])([C])[C];109.0998:[C]([C])C([C])([C])[C][C][C];110.1056:[C]([C])C([C])([C])[C][C][C];111.0801:[C]1[C][C]([C]([C])O1)[C][C];111.1156:[C]([C][C])C([C])([C])[C][C];113.0955:[C]1[C][C]([C]([C])O1)[C][C];123.08:[C]1[C][C]([C]([C])O1)[C]([C])[C];123.116:[C]1[C][C][C]([C])[C]C1([C])[C];125.0975:[C]1[C][C]([C]([C])O1)[C]([C])[C];135.1159:[C]1[C][C]C([C])([C])[C]C1([C])[C];149.1316:[C]1[C][C][C]([C])[C]([C][C])C1([C])[C];153.1265:[C][C][C][C]([C])[C]1[C][C]O[C]1[C];163.1485:[C]1[C][C]C([C])([C])[C]([C][C])C1([C])[C];165.1634:[C]1[C][C]C([C])([C][C])[C]([C])C1([C])[C];177.1636:[C]1[C][C]C([C])([C][C])[C]([C][C])C1([C])[C];181.1589:[C]1[C][C]C([C])([C])[C]([C][C][O])C1([C])[C];195.1752:[C]1[C][C]C([C])([C]2[C][C]O[C]2)[C]C1([C])[C];219.2095:[C]1[C][C]C([C])([C]([C][C])[C][C])[C]([C][C])C1([C])[C] 254.2245802 CNP0243591 C16H30O2 57.0705:[C4H8]+H+;69.0697:[C5H10-H]+;71.0855:[C5H10]+H+;81.0695:[C6H10-H]+;83.0851:[C6H12-H]+;95.0852:[C7H12-H]+;96.0886:[C7H12]+;97.0646:[C6H9O]+;97.1007:[C7H13]+;109.0998:[C8H14-H]+;110.1056:[C8H14]+;111.0801:[C7H12O-H]+;111.1156:[C8H15]+;113.0955:[C7H12O]+H+;123.08:[C8H13O-2H]+;123.116:[C9H16-H]+;125.0975:[C8H14O-H]+;135.1159:[C10H17-2H]+;149.1316:[C11H19-2H]+;153.1265:[C10H18O-H]+;163.1485:[C12H20-H]+;165.1634:[C12H21]+;177.1636:[C13H22-H]+;181.1589:[C12H22O-H]+;195.1752:[C13H22O]+H+;219.2095:[C16H29-2H]+ UHFFFAOYSA WTCDWUUYVHNAGJ 663.3115484712836 57.0705_217.2;69.0697_369.2;71.0855_178.1;81.0695_695.0;83.0851_564.7;95.0852_695.0;96.0886_225.9;97.0646_395.3;97.1007_999.0;109.0998_738.4;110.1056_208.5;111.0801_330.1;111.1156_425.7;113.0955_182.4;123.08_304.0;123.116_304.0;125.0975_178.1;135.1159_999.0;149.1316_477.8;153.1265_356.2;163.1485_738.4;165.1634_291.0;177.1636_308.4;181.1589_221.5;195.1752_182.4;219.2095_325.8 26 42 1120 1120_CNP0243591 0.7029116121693835 0.6965869187537519 InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2H,1,3-15H2,(H,17,18) 448.0;348.0;448.0;896.0;348.0;348.0;896.0;448.0;708.0;348.0;348.0;896.0;448.0;708.0;348.0;808.0;348.0;908.0;896.0;708.0;708.0;896.0;708.0;708.0;1203.0 2 57.0705:[C](=[C])[C][C];69.0697:[C](=[C])[C][C][C];71.0855:[C](=[C])[C][C][C];81.0695:[C]([C])[C][C][C][C];83.0851:[C](=[C])[C][C][C][C];87.0438:[C]([C])[C]C(=O)[O];95.0852:[C]([C])[C][C][C][C][C];96.0886:[C](=[C])[C][C][C][C][C];97.0646:[C]([C])[C][C][C][C]=O;97.1007:[C](=[C])[C][C][C][C][C];101.0598:[C]([C])[C][C]C(=O)[O];109.0998:[C]([C])[C][C][C][C][C][C];110.1056:[C](=[C])[C][C][C][C][C][C];111.0801:[C]([C])[C][C][C][C][C]=O;111.1156:[C](=[C])[C][C][C][C][C][C];113.0955:[C]([C])[C][C][C][C][C]=O;115.073:[C]([C])[C][C][C]C(=O)[O];123.08:[C]([C])[C][C][C][C][C][C]=O;123.116:[C]([C])[C][C][C][C][C][C][C];125.0975:[C]([C])[C][C][C][C][C][C]=O;153.1265:[C]([C])[C][C][C][C][C][C][C][C]=O;165.1634:[C]([C])[C][C][C][C][C][C][C][C][C][C];181.1589:[C]([C])[C][C][C][C][C][C][C][C][C][C]=O;195.1752:[C]([C])[C][C][C][C][C][C][C][C][C][C][C]=O;219.2095:[C](=[C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C] 254.2245802 CNP0402177 C16H30O2 57.0705:[C4H7+H]+H+;69.0697:[C5H9]+;71.0855:[C5H9+H]+H+;81.0695:[C6H11-2H]+;83.0851:[C6H11]+;87.0438:[C4H7O2]+;95.0852:[C7H13-2H]+;96.0886:[C7H13-H]+;97.0646:[C6H9O]+;97.1007:[C7H13]+;101.0598:[C5H9O2]+;109.0998:[C8H15-2H]+;110.1056:[C8H15-H]+;111.0801:[C7H11O]+;111.1156:[C8H15]+;113.0955:[C7H11O+H]+H+;115.073:[C6H11O2]+;123.08:[C8H13O-2H]+;123.116:[C9H17-2H]+;125.0975:[C8H13O]+;153.1265:[C10H17O]+;165.1634:[C12H23-2H]+;181.1589:[C12H21O]+;195.1752:[C13H23O]+;219.2095:[C16H28-H]+ UHFFFAOYSA HVODZEXFHPAFHB 629.3002950424791 57.0705_217.2;69.0697_369.2;71.0855_178.1;81.0695_695.0;83.0851_564.7;87.0438_521.2;95.0852_695.0;96.0886_225.9;97.0646_395.3;97.1007_999.0;101.0598_191.1;109.0998_738.4;110.1056_208.5;111.0801_330.1;111.1156_425.7;113.0955_182.4;115.073_173.7;123.08_304.0;123.116_304.0;125.0975_178.1;153.1265_356.2;165.1634_291.0;181.1589_221.5;195.1752_182.4;219.2095_325.8 25 42 1120 1120_CNP0402177 0.8340022700342 0.6520289744130929 InChI=1S/C16H30O2/c17-16(18)14-10-4-2-1-3-7-11-15-12-8-5-6-9-13-15/h15H,1-14H2,(H,17,18) 696.0;696.0;696.0;896.0;696.0;348.0;896.0;448.0;708.0;348.0;348.0;896.0;448.0;708.0;348.0;808.0;348.0;908.0;1144.0;708.0;1056.0;1144.0;1056.0;1056.0;1203.0 2 57.0705:[C]([C])[C][C];69.0697:[C]([C])[C][C][C];71.0855:[C]([C][C])[C][C];81.0695:[C]([C][C])[C][C][C];83.0851:[C]([C][C])[C][C][C];87.0438:[C]([C])[C]C(=O)[O];95.0852:[C]([C][C][C])[C][C][C];96.0886:[C]1[C][C][C][C][C][C]1;97.0646:[C]([C])[C][C][C][C]=O;97.1007:[C]1[C][C][C][C][C][C]1;101.0598:[C]([C])[C][C]C(=O)[O];109.0998:[C]([C][C][C][C])[C][C][C];110.1056:[C]1[C][C][C][C]([C])[C][C]1;111.0801:[C]([C][C])[C][C][C][C]=O;111.1156:[C]1[C][C][C][C]([C])[C][C]1;113.0955:[C]([C][C])[C][C][C][C]=O;115.073:[C]([C])[C][C][C]C(=O)[O];123.08:[C]([C][C][C])[C][C][C][C]=O;123.116:[C]([C][C][C][C][C])[C][C][C];125.0975:[C]([C][C][C])[C][C][C][C]=O;153.1265:[C]([C][C][C][C][C])[C][C][C][C]=O;165.1634:[C]([C][C][C][C][C][C][C][C])[C][C][C];181.1589:[C]([C][C][C][C][C][C][C])[C][C][C][C]=O;195.1752:[C]([C][C][C][C][C][C][C][C])[C][C][C][C]=O;219.2095:[C]([C][C][C][C][C]1[C][C][C][C][C][C]1)[C][C][C][C] 254.2245802 CNP0195419 C16H30O2 57.0705:[C4H8]+H+;69.0697:[C5H9]+;71.0855:[C5H10]+H+;81.0695:[C6H11-2H]+;83.0851:[C6H11]+;87.0438:[C4H7O2]+;95.0852:[C7H13-2H]+;96.0886:[C7H13-H]+;97.0646:[C6H9O]+;97.1007:[C7H13]+;101.0598:[C5H9O2]+;109.0998:[C8H15-2H]+;110.1056:[C8H15-H]+;111.0801:[C7H11O]+;111.1156:[C8H15]+;113.0955:[C7H11O+H]+H+;115.073:[C6H11O2]+;123.08:[C8H13O-2H]+;123.116:[C9H16-H]+;125.0975:[C8H13O]+;153.1265:[C10H16O]+H+;165.1634:[C12H22-H]+;181.1589:[C12H20O]+H+;195.1752:[C13H22O]+H+;219.2095:[C16H28-H]+ UHFFFAOYSA UQBKDOGXRBMFLK 589.0464132006705 57.0705_217.2;69.0697_369.2;71.0855_178.1;81.0695_695.0;83.0851_564.7;87.0438_521.2;95.0852_695.0;96.0886_225.9;97.0646_395.3;97.1007_999.0;101.0598_191.1;109.0998_738.4;110.1056_208.5;111.0801_330.1;111.1156_425.7;113.0955_182.4;115.073_173.7;123.08_304.0;123.116_304.0;125.0975_178.1;153.1265_356.2;165.1634_291.0;181.1589_221.5;195.1752_182.4;219.2095_325.8 25 42 1120 1120_CNP0195419 0.7274583069933198 0.628696600335868 InChI=1S/C16H30O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16(17)18-4-2/h7-8H,3-6,9-15H2,1-2H3 348.0;696.0;612.0;796.0;796.0;348.0;348.0;708.0;708.0;796.0;448.0;808.0;348.0;348.0;796.0;448.0;808.0;348.0;796.0;708.0;348.0;796.0;808.0;708.0 2 57.0705:[C]([C])[C][C];69.0697:[C]([C])[C][C]=[C];71.0855:[C]([C])[C][C][C];81.0695:[C]([C])[C][C]=[C][C];83.0851:[C]([C])[C][C][C]=[C];87.0438:[C]([C])OC([C])=O;95.0852:[C]([C])[C][C]=[C][C][C];96.0886:[C]([C])[C][C][C]=[C][C];97.0646:[C]([C])[C][C][C][C]=O;97.1007:[C]([C])[C][C][C]=[C][C];101.0598:[C]([C])OC([C][C])=O;109.0998:[C]([C])[C][C]=[C][C][C][C];110.1056:[C]([C])[C][C][C]=[C][C][C];111.0801:[C]([C])[C][C][C][C][C]=O;111.1156:[C]([C])[C][C][C]=[C][C][C];113.0596:[C]([C])[C][C]C(=O)O[C];113.0955:[C]([C])[C][C][C][C][C]=O;115.073:[C]([C])OC([C][C][C])=O;123.116:[C]([C])[C][C]=[C][C][C][C][C];125.0975:[C]([C])[C][C][C][C][C][C]=O;153.1265:[C](=[C])[C][C][C][C][C][C][C][C]=O;165.1634:[C]([C])[C][C]=[C][C][C][C][C][C][C][C];181.1589:[C]([C])[C]=[C][C][C][C][C][C][C][C][C]=O;195.1752:[C]([C])[C][C]=[C][C][C][C][C][C][C][C][C]=O 254.2245802 CNP0272144 C16H30O2 57.0705:[C4H9]+;69.0697:[C5H8]+H+;71.0855:[C5H10]+H+;81.0695:[C6H10-H]+;83.0851:[C6H11]+;87.0438:[C4H7O2]+;95.0852:[C7H12-H]+;96.0886:[C7H13-H]+;97.0646:[C6H10O-H]+;97.1007:[C7H13]+;101.0598:[C5H9O2]+;109.0998:[C8H14-H]+;110.1056:[C8H15-H]+;111.0801:[C7H12O-H]+;111.1156:[C8H15]+;113.0596:[C6H10O2-H]+;113.0955:[C7H12O]+H+;115.073:[C6H11O2]+;123.116:[C9H16-H]+;125.0975:[C8H14O-H]+;153.1265:[C10H16O]+H+;165.1634:[C12H22-H]+;181.1589:[C12H20O]+H+;195.1752:[C13H22O]+H+ UHFFFAOYSA SVEDZEIUAKXCCX 567.967823443188 57.0705_217.2;69.0697_369.2;71.0855_178.1;81.0695_695.0;83.0851_564.7;87.0438_521.2;95.0852_695.0;96.0886_225.9;97.0646_395.3;97.1007_999.0;101.0598_191.1;109.0998_738.4;110.1056_208.5;111.0801_330.1;111.1156_425.7;113.0596_230.2;113.0955_182.4;115.073_173.7;123.116_304.0;125.0975_178.1;153.1265_356.2;165.1634_291.0;181.1589_221.5;195.1752_182.4 24 42 1120 1120_CNP0272144 0.9463326953837112 0.6206246097904945 InChI=1S/C16H30O2/c1-4-5-6-7-8-9-10-12-15(2)13-11-14-16(17)18-3/h13H,4-12,14H2,1-3H3 348.0;696.0;348.0;796.0;696.0;348.0;796.0;696.0;808.0;696.0;612.0;908.0;796.0;696.0;808.0;696.0;696.0;1191.0;896.0;708.0;796.0;808.0;808.0;796.0;808.0;808.0 2 57.0705:[C]([C])[C][C];69.0697:[C]([C])C([C])=[C];71.0855:[C]([C])[C][C][C];81.0695:[C]([C])[C]C([C])=[C];83.0851:[C]([C])[C]C([C])=[C];87.0438:[C]([C])C(=O)O[C];95.0852:[C]([C])[C][C]C([C])=[C];96.0886:[C]([C])[C][C]C([C])=[C];97.0646:[C]([C][C][C]=O)=[C][C];97.1007:[C]([C])[C][C]C([C])=[C];101.0598:[C][C][C]C(=O)O[C];107.0484:[C]([C][C][C]=O)=C([C])[C];109.0998:[C]([C])[C][C][C]C([C])=[C];110.1056:[C]([C])[C][C][C]C([C])=[C];111.0801:[C]([C][C][C]=O)=C([C])[C];111.1156:[C]([C])[C][C][C]C([C])=[C];113.0596:[C]([C][C]C(=O)O[C])=[C];113.0955:[C]([C][C][C]O[C])=[C][C];115.073:[C]([C][C]C(=O)O[C])=[C];123.08:[C]([C])C([C])=[C][C][C][C]=O;123.116:[C]([C])[C][C][C][C]C([C])=[C];125.0975:[C]([C])C([C])=[C][C][C][C]=O;153.1265:[C]([C])[C][C]C([C])=[C][C][C][C]=O;165.1634:[C]([C])[C][C][C][C][C][C]C([C])=[C][C];181.1589:[C]([C])[C][C][C][C]C([C])=[C][C][C][C]=O;195.1752:[C]([C])[C][C][C][C][C]C([C])=[C][C][C][C]=O 254.2245802 CNP0293138 C16H30O2 57.0705:[C4H9]+;69.0697:[C5H8]+H+;71.0855:[C5H11]+;81.0695:[C6H10-H]+;83.0851:[C6H10]+H+;87.0438:[C4H7O2]+;95.0852:[C7H12-H]+;96.0886:[C7H12]+;97.0646:[C6H7O+H]+H+;97.1007:[C7H12]+H+;101.0598:[C5H8O2]+H+;107.0484:[C7H9O-2H]+;109.0998:[C8H14-H]+;110.1056:[C8H14]+;111.0801:[C7H9O+H]+H+;111.1156:[C8H14]+H+;113.0596:[C6H8O2]+H+;113.0955:[C7H11O+H]+H+;115.073:[C6H8O2+2H]+H+;123.08:[C8H11O]+;123.116:[C9H16-H]+;125.0975:[C8H11O+H]+H+;153.1265:[C10H15O+H]+H+;165.1634:[C12H22-H]+;181.1589:[C12H19O+H]+H+;195.1752:[C13H21O+H]+H+ UHFFFAOYSA XUNSEKMKZUAZSC 560.6755446262506 57.0705_217.2;69.0697_369.2;71.0855_178.1;81.0695_695.0;83.0851_564.7;87.0438_521.2;95.0852_695.0;96.0886_225.9;97.0646_395.3;97.1007_999.0;101.0598_191.1;107.0484_521.2;109.0998_738.4;110.1056_208.5;111.0801_330.1;111.1156_425.7;113.0596_230.2;113.0955_182.4;115.073_173.7;123.08_304.0;123.116_304.0;125.0975_178.1;153.1265_356.2;165.1634_291.0;181.1589_221.5;195.1752_182.4 26 42 1120 1120_CNP0293138 0.7372115045254289 0.6206119797433668 InChI=1S/C16H30O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18-2/h8-9H,3-7,10-15H2,1-2H3 348.0;696.0;348.0;796.0;696.0;348.0;796.0;696.0;708.0;696.0;348.0;796.0;448.0;708.0;348.0;808.0;808.0;348.0;1072.0;796.0;972.0;808.0;796.0;808.0;808.0 2 57.0705:[C]([C])[C][C];69.0697:[C]([C])[C][C]=[C];71.0855:[C]([C])[C][C][C];81.0695:[C]([C])[C][C][C]=[C];83.0851:[C]([C])[C][C][C]=[C];87.0438:[C]([C])C(=O)O[C];95.0852:[C]([C])[C][C][C][C]=[C];96.0886:[C]([C])[C][C][C][C]=[C];97.0646:[C]([C])[C][C][C][C]=O;97.1007:[C]([C])[C][C][C][C]=[C];101.0598:[C]([C])[C]C(=O)O[C];109.0998:[C]([C])[C][C][C][C]=[C][C];110.1056:[C]([C])[C][C][C][C][C]=[C];111.0801:[C]([C])[C][C][C][C][C]=O;111.1156:[C]([C])[C][C][C][C][C]=[C];113.0596:[C]([C])[C][C][C]C(=O)[O];113.0955:[C]([C])[C][C][C][C][C]=O;115.073:[C]([C])[C][C]C(=O)O[C];123.08:[C]([C])[C][C][C][C][C][C]=O;123.116:[C]([C])[C][C][C][C]=[C][C][C];125.0975:[C]([C])[C][C][C][C][C][C]=O;153.1265:[C]([C])=[C][C][C][C][C][C][C][C]=O;165.1634:[C]([C])[C][C][C][C]=[C][C][C][C][C][C];181.1589:[C]([C])[C][C]=[C][C][C][C][C][C][C][C]=O;195.1752:[C]([C])[C][C][C]=[C][C][C][C][C][C][C][C]=O 254.2245802 CNP0367708 C16H30O2 57.0705:[C4H9]+;69.0697:[C5H8]+H+;71.0855:[C5H11]+;81.0695:[C6H10-H]+;83.0851:[C6H10]+H+;87.0438:[C4H7O2]+;95.0852:[C7H12-H]+;96.0886:[C7H12]+;97.0646:[C6H9O]+;97.1007:[C7H12]+H+;101.0598:[C5H9O2]+;109.0998:[C8H14-H]+;110.1056:[C8H15-H]+;111.0801:[C7H11O]+;111.1156:[C8H15]+;113.0596:[C6H10O2-H]+;113.0955:[C7H11O+H]+H+;115.073:[C6H11O2]+;123.08:[C8H12O-H]+;123.116:[C9H16-H]+;125.0975:[C8H12O]+H+;153.1265:[C10H15O+H]+H+;165.1634:[C12H22-H]+;181.1589:[C12H19O+H]+H+;195.1752:[C13H21O+H]+H+ UHFFFAOYSA MRBKPSJRLSTYOZ 560.6641345750855 57.0705_217.2;69.0697_369.2;71.0855_178.1;81.0695_695.0;83.0851_564.7;87.0438_521.2;95.0852_695.0;96.0886_225.9;97.0646_395.3;97.1007_999.0;101.0598_191.1;109.0998_738.4;110.1056_208.5;111.0801_330.1;111.1156_425.7;113.0596_230.2;113.0955_182.4;115.073_173.7;123.08_304.0;123.116_304.0;125.0975_178.1;153.1265_356.2;165.1634_291.0;181.1589_221.5;195.1752_182.4 25 42 1120 1120_CNP0367708 0.899535676125226 0.6204480998479852 InChI=1S/C16H30O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16(17)18-4-2/h11-12H,3-10,13-15H2,1-2H3 348.0;696.0;348.0;796.0;696.0;348.0;796.0;696.0;708.0;696.0;348.0;796.0;696.0;708.0;696.0;708.0;908.0;348.0;808.0;796.0;708.0;708.0;796.0;708.0;708.0 2 57.0705:[C]([C])[C][C];69.0697:[C]([C])[C][C]=[C];71.0855:[C]([C])[C][C][C];81.0695:[C]([C])[C][C][C]=[C];83.0851:[C]([C])[C][C][C]=[C];87.0438:[C]([C])OC([C])=O;95.0852:[C]([C])[C][C][C][C]=[C];96.0886:[C]([C])[C][C][C][C]=[C];97.0646:[C](=[C])[C][C][C][C]=O;97.1007:[C]([C])[C][C][C][C]=[C];101.0598:[C]([C])OC([C][C])=O;109.0998:[C]([C])[C][C][C][C][C]=[C];110.1056:[C]([C])[C][C][C][C][C]=[C];111.0801:[C]([C])=[C][C][C][C][C]=O;111.1156:[C]([C])[C][C][C][C][C]=[C];113.0596:[C](=[C])[C][C][C]C(=O)[O];113.0955:[C]([C])=[C][C][C][C][C]=O;115.073:[C]([C])OC([C][C][C])=O;123.08:[C]([C])[C]=[C][C][C][C][C]=O;123.116:[C]([C])[C][C][C][C][C][C]=[C];125.0975:[C]([C])[C]=[C][C][C][C][C]=O;153.1265:[C]([C])[C][C][C]=[C][C][C][C][C]=O;165.1634:[C]([C])[C][C][C][C][C][C]=[C][C][C][C];181.1589:[C]([C])[C][C][C][C][C]=[C][C][C][C][C]=O;195.1752:[C]([C])[C][C][C][C][C][C]=[C][C][C][C][C]=O 254.2245802 CNP0208913 C16H30O2 57.0705:[C4H9]+;69.0697:[C5H8]+H+;71.0855:[C5H11]+;81.0695:[C6H10-H]+;83.0851:[C6H10]+H+;87.0438:[C4H7O2]+;95.0852:[C7H12-H]+;96.0886:[C7H12]+;97.0646:[C6H8O]+H+;97.1007:[C7H12]+H+;101.0598:[C5H9O2]+;109.0998:[C8H14-H]+;110.1056:[C8H14]+;111.0801:[C7H10O]+H+;111.1156:[C8H14]+H+;113.0596:[C6H8O2]+H+;113.0955:[C7H10O+2H]+H+;115.073:[C6H11O2]+;123.08:[C8H12O-H]+;123.116:[C9H16-H]+;125.0975:[C8H12O]+H+;153.1265:[C10H16O]+H+;165.1634:[C12H22-H]+;181.1589:[C12H20O]+H+;195.1752:[C13H22O]+H+ UHFFFAOYSA KGZMFHROPZCEME 560.516084613568 57.0705_217.2;69.0697_369.2;71.0855_178.1;81.0695_695.0;83.0851_564.7;87.0438_521.2;95.0852_695.0;96.0886_225.9;97.0646_395.3;97.1007_999.0;101.0598_191.1;109.0998_738.4;110.1056_208.5;111.0801_330.1;111.1156_425.7;113.0596_230.2;113.0955_182.4;115.073_173.7;123.08_304.0;123.116_304.0;125.0975_178.1;153.1265_356.2;165.1634_291.0;181.1589_221.5;195.1752_182.4 25 42 1120 1120_CNP0208913 0.811493223885776 0.6150454600091536 InChI=1S/C16H30O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16(17)18-4-2/h12-13H,3-11,14-15H2,1-2H3 348.0;696.0;348.0;796.0;696.0;348.0;796.0;696.0;708.0;696.0;348.0;796.0;696.0;708.0;696.0;696.0;908.0;612.0;808.0;796.0;708.0;708.0;796.0;708.0;708.0 2 57.0705:[C]([C])[C][C];69.0697:[C]([C])[C][C]=[C];71.0855:[C]([C])[C][C][C];81.0695:[C]([C])[C][C][C]=[C];83.0851:[C]([C])[C][C][C]=[C];87.0438:[C]([C])OC([C])=O;95.0852:[C]([C])[C][C][C][C]=[C];96.0886:[C]([C])[C][C][C][C]=[C];97.0646:[C]([C])=[C][C][C][C]=O;97.1007:[C]([C])[C][C][C][C]=[C];101.0598:[C]([C])OC([C][C])=O;109.0998:[C]([C])[C][C][C][C][C]=[C];110.1056:[C]([C])[C][C][C][C][C]=[C];111.0801:[C]([C])[C]=[C][C][C][C]=O;111.1156:[C]([C])[C][C][C][C][C]=[C];113.0596:[C](=[C])[C][C]C(=O)O[C];113.0955:[C]([C])[C]=[C][C][C][C]=O;115.073:[C]([C])OC([C][C][C])=O;123.08:[C]([C])[C][C]=[C][C][C][C]=O;123.116:[C]([C])[C][C][C][C][C][C]=[C];125.0975:[C]([C])[C][C]=[C][C][C][C]=O;153.1265:[C]([C])[C][C][C][C]=[C][C][C][C]=O;165.1634:[C]([C])[C][C][C][C][C][C][C]=[C][C][C];181.1589:[C]([C])[C][C][C][C][C][C]=[C][C][C][C]=O;195.1752:[C]([C])[C][C][C][C][C][C][C]=[C][C][C][C]=O 254.2245802 CNP0143800 C16H30O2 57.0705:[C4H9]+;69.0697:[C5H8]+H+;71.0855:[C5H11]+;81.0695:[C6H10-H]+;83.0851:[C6H10]+H+;87.0438:[C4H7O2]+;95.0852:[C7H12-H]+;96.0886:[C7H12]+;97.0646:[C6H8O]+H+;97.1007:[C7H12]+H+;101.0598:[C5H9O2]+;109.0998:[C8H14-H]+;110.1056:[C8H14]+;111.0801:[C7H10O]+H+;111.1156:[C8H14]+H+;113.0596:[C6H8O2]+H+;113.0955:[C7H10O+2H]+H+;115.073:[C6H10O2]+H+;123.08:[C8H12O-H]+;123.116:[C9H16-H]+;125.0975:[C8H12O]+H+;153.1265:[C10H16O]+H+;165.1634:[C12H22-H]+;181.1589:[C12H20O]+H+;195.1752:[C13H22O]+H+ UHFFFAOYSA IQQBJPFABNIERI 555.6353112986346 57.0705_217.2;69.0697_369.2;71.0855_178.1;81.0695_695.0;83.0851_564.7;87.0438_521.2;95.0852_695.0;96.0886_225.9;97.0646_395.3;97.1007_999.0;101.0598_191.1;109.0998_738.4;110.1056_208.5;111.0801_330.1;111.1156_425.7;113.0596_230.2;113.0955_182.4;115.073_173.7;123.08_304.0;123.116_304.0;125.0975_178.1;153.1265_356.2;165.1634_291.0;181.1589_221.5;195.1752_182.4 25 42 1120 1120_CNP0143800 0.7320600279418961 0.6076045527860239 InChI=1S/C16H30O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-16(2)17/h6-7H,3-5,8-15H2,1-2H3 348.0;696.0;612.0;796.0;796.0;348.0;348.0;808.0;808.0;796.0;448.0;1291.0;348.0;348.0;796.0;448.0;1291.0;348.0;796.0;808.0;348.0;796.0;1291.0;808.0 2 57.0705:[C]([C])[C][C];69.0697:[C]([C])[C][C]=[C];71.0855:[C]([C])[C][C][C];81.0695:[C]([C])[C][C]=[C][C];83.0851:[C]([C])[C][C][C]=[C];87.0438:[C]([C])OC([C])=O;95.0852:[C]([C])[C][C]=[C][C][C];96.0886:[C]([C])[C][C][C]=[C][C];97.0646:[C]([C])[C][C]O[C][C];97.1007:[C]([C])[C][C][C]=[C][C];101.0598:[C]([C])[C]OC([C])=O;109.0998:[C]([C])[C][C]=[C][C][C][C];110.1056:[C]([C])[C][C][C]=[C][C][C];111.0801:[C]([C])[C][C][C]O[C][C];111.1156:[C]([C])[C][C][C]=[C][C][C];113.0596:[C]([C])[C][C][C]O[C]=O;113.0955:[C]([C])[C][C][C][C][C][O];115.073:[C]([C])[C][C]OC([C])=O;123.116:[C]([C])[C][C]=[C][C][C][C][C];125.0975:[C]([C])[C][C][C][C]O[C][C];153.1265:[C](=[C])[C][C][C][C][C][C][C][C][O];165.1634:[C]([C])[C][C]=[C][C][C][C][C][C][C][C];181.1589:[C]([C])[C]=[C][C][C][C][C][C][C][C][C][O];195.1752:[C]([C])[C][C]=[C][C][C][C][C][C][C][C][C][O] 254.2245802 CNP0323196 C16H30O2 57.0705:[C4H9]+;69.0697:[C5H8]+H+;71.0855:[C5H10]+H+;81.0695:[C6H10-H]+;83.0851:[C6H11]+;87.0438:[C4H7O2]+;95.0852:[C7H12-H]+;96.0886:[C7H13-H]+;97.0646:[C6H11O-2H]+;97.1007:[C7H13]+;101.0598:[C5H9O2]+;109.0998:[C8H14-H]+;110.1056:[C8H15-H]+;111.0801:[C7H13O-2H]+;111.1156:[C8H15]+;113.0596:[C6H10O2-H]+;113.0955:[C7H14O-H]+;115.073:[C6H11O2]+;123.116:[C9H16-H]+;125.0975:[C8H15O-2H]+;153.1265:[C10H18O-H]+;165.1634:[C12H22-H]+;181.1589:[C12H22O-H]+;195.1752:[C13H24O-H]+ UHFFFAOYSA XXPBOEBNDHAAQH 548.9131564822957 57.0705_217.2;69.0697_369.2;71.0855_178.1;81.0695_695.0;83.0851_564.7;87.0438_521.2;95.0852_695.0;96.0886_225.9;97.0646_395.3;97.1007_999.0;101.0598_191.1;109.0998_738.4;110.1056_208.5;111.0801_330.1;111.1156_425.7;113.0596_230.2;113.0955_182.4;115.073_173.7;123.116_304.0;125.0975_178.1;153.1265_356.2;165.1634_291.0;181.1589_221.5;195.1752_182.4 24 42 1120 1120_CNP0323196 0.9086494198151294 0.6044586998449494 InChI=1S/C16H30O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-16(2)17/h5-6H,3-4,7-15H2,1-2H3 612.0;348.0;448.0;796.0;796.0;348.0;348.0;808.0;808.0;796.0;448.0;1291.0;348.0;348.0;796.0;448.0;1291.0;348.0;796.0;808.0;348.0;796.0;1291.0;1172.0 2 57.0705:[C]([C])[C][C];69.0697:[C]([C])[C][C]=[C];71.0855:[C]([C])[C][C]=[C];81.0695:[C]([C])[C]=[C][C][C];83.0851:[C]([C])[C][C]=[C][C];87.0438:[C]([C])OC([C])=O;95.0852:[C]([C])[C]=[C][C][C][C];96.0886:[C]([C])[C][C]=[C][C][C];97.0646:[C]([C])[C][C]O[C][C];97.1007:[C]([C])[C][C]=[C][C][C];101.0598:[C]([C])[C]OC([C])=O;109.0998:[C]([C])[C]=[C][C][C][C][C];110.1056:[C]([C])[C][C]=[C][C][C][C];111.0801:[C]([C])[C][C][C]O[C][C];111.1156:[C]([C])[C][C]=[C][C][C][C];113.0596:[C]([C])[C][C][C]O[C]=O;113.0955:[C]([C])[C][C][C][C][C][O];115.073:[C]([C])[C][C]OC([C])=O;123.116:[C]([C])[C]=[C][C][C][C][C][C];125.0975:[C]([C])[C][C][C][C]O[C][C];153.1265:[C]([C])[C][C][C][C][C][C][C][C][O];165.1634:[C]([C])[C]=[C][C][C][C][C][C][C][C][C];181.1589:[C]([C])=[C][C][C][C][C][C][C][C][C][C][O];195.1752:[C]([C])[C]=[C][C][C][C][C][C][C][C][C][C][O] 254.2245802 CNP0105547 C16H30O2 57.0705:[C4H8]+H+;69.0697:[C5H9]+;71.0855:[C5H9+H]+H+;81.0695:[C6H10-H]+;83.0851:[C6H11]+;87.0438:[C4H7O2]+;95.0852:[C7H12-H]+;96.0886:[C7H13-H]+;97.0646:[C6H11O-2H]+;97.1007:[C7H13]+;101.0598:[C5H9O2]+;109.0998:[C8H14-H]+;110.1056:[C8H15-H]+;111.0801:[C7H13O-2H]+;111.1156:[C8H15]+;113.0596:[C6H10O2-H]+;113.0955:[C7H14O-H]+;115.073:[C6H11O2]+;123.116:[C9H16-H]+;125.0975:[C8H15O-2H]+;153.1265:[C10H19O-2H]+;165.1634:[C12H22-H]+;181.1589:[C12H22O-H]+;195.1752:[C13H24O-H]+ UHFFFAOYSA LAXUVNVWTBEWKE 546.071176349335 57.0705_217.2;69.0697_369.2;71.0855_178.1;81.0695_695.0;83.0851_564.7;87.0438_521.2;95.0852_695.0;96.0886_225.9;97.0646_395.3;97.1007_999.0;101.0598_191.1;109.0998_738.4;110.1056_208.5;111.0801_330.1;111.1156_425.7;113.0596_230.2;113.0955_182.4;115.073_173.7;123.116_304.0;125.0975_178.1;153.1265_356.2;165.1634_291.0;181.1589_221.5;195.1752_182.4 24 42 1120 1120_CNP0105547 0.9075375687900613 0.6038176464908324 InChI=1S/C16H30O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-16(2)17/h4-5H,3,6-15H2,1-2H3 448.0;348.0;448.0;796.0;796.0;348.0;348.0;808.0;808.0;796.0;448.0;1291.0;348.0;348.0;796.0;448.0;1291.0;348.0;796.0;808.0;348.0;796.0;1291.0;1291.0 2 57.0705:[C]([C])[C]=[C];69.0697:[C]([C])[C]=[C][C];71.0855:[C]([C])[C]=[C][C];81.0695:[C]([C])=[C][C][C][C];83.0851:[C]([C])[C]=[C][C][C];87.0438:[C]([C])OC([C])=O;95.0852:[C]([C])=[C][C][C][C][C];96.0886:[C]([C])[C]=[C][C][C][C];97.0646:[C]([C])[C][C]O[C][C];97.1007:[C]([C])[C]=[C][C][C][C];101.0598:[C]([C])[C]OC([C])=O;109.0998:[C]([C])=[C][C][C][C][C][C];110.1056:[C]([C])[C]=[C][C][C][C][C];111.0801:[C]([C])[C][C][C]O[C][C];111.1156:[C]([C])[C]=[C][C][C][C][C];113.0596:[C]([C])[C][C][C]O[C]=O;113.0955:[C]([C])[C][C][C][C][C][O];115.073:[C]([C])[C][C]OC([C])=O;123.116:[C]([C])=[C][C][C][C][C][C][C];125.0975:[C]([C])[C][C][C][C]O[C][C];153.1265:[C]([C])[C][C][C][C][C][C]O[C][C];165.1634:[C]([C])=[C][C][C][C][C][C][C][C][C][C];181.1589:[C](=[C])[C][C][C][C][C][C][C][C][C][C][O];195.1752:[C]([C])=[C][C][C][C][C][C][C][C][C][C][C][O] 254.2245802 CNP0286863 C16H30O2 57.0705:[C4H7+H]+H+;69.0697:[C5H9]+;71.0855:[C5H9+H]+H+;81.0695:[C6H10-H]+;83.0851:[C6H11]+;87.0438:[C4H7O2]+;95.0852:[C7H12-H]+;96.0886:[C7H13-H]+;97.0646:[C6H11O-2H]+;97.1007:[C7H13]+;101.0598:[C5H9O2]+;109.0998:[C8H14-H]+;110.1056:[C8H15-H]+;111.0801:[C7H13O-2H]+;111.1156:[C8H15]+;113.0596:[C6H10O2-H]+;113.0955:[C7H14O-H]+;115.073:[C6H11O2]+;123.116:[C9H16-H]+;125.0975:[C8H15O-2H]+;153.1265:[C10H19O-2H]+;165.1634:[C12H22-H]+;181.1589:[C12H22O-H]+;195.1752:[C13H24O-H]+ UHFFFAOYSA YJINQJFQLQIYHX 545.4920453693769 57.0705_217.2;69.0697_369.2;71.0855_178.1;81.0695_695.0;83.0851_564.7;87.0438_521.2;95.0852_695.0;96.0886_225.9;97.0646_395.3;97.1007_999.0;101.0598_191.1;109.0998_738.4;110.1056_208.5;111.0801_330.1;111.1156_425.7;113.0596_230.2;113.0955_182.4;115.073_173.7;123.116_304.0;125.0975_178.1;153.1265_356.2;165.1634_291.0;181.1589_221.5;195.1752_182.4 24 42 1120 1120_CNP0286863 0.907310998812936 0.6033353081027059 InChI=1S/C16H30O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-16(2)17/h7-8H,3-6,9-15H2,1-2H3 348.0;696.0;348.0;796.0;796.0;696.0;348.0;808.0;808.0;796.0;448.0;1291.0;348.0;348.0;796.0;448.0;1291.0;348.0;796.0;808.0;348.0;796.0;1172.0;808.0 2 57.0705:[C]([C])[C][C];69.0697:[C]([C])[C][C]=[C];71.0855:[C]([C])[C][C][C];81.0695:[C]([C])[C][C][C]=[C];83.0851:[C]([C])[C][C][C]=[C];87.0438:[C]([C])OC([C])=O;95.0852:[C]([C])[C][C][C]=[C][C];96.0886:[C]([C])[C][C][C][C]=[C];97.0646:[C]([C])[C][C]O[C][C];97.1007:[C]([C])[C][C][C][C]=[C];101.0598:[C]([C])[C]OC([C])=O;109.0998:[C]([C])[C][C][C]=[C][C][C];110.1056:[C]([C])[C][C][C][C]=[C][C];111.0801:[C]([C])[C][C][C]O[C][C];111.1156:[C]([C])[C][C][C][C]=[C][C];113.0596:[C]([C])[C][C][C]O[C]=O;113.0955:[C]([C])[C][C][C][C][C][O];115.073:[C]([C])[C][C]OC([C])=O;123.116:[C]([C])[C][C][C]=[C][C][C][C];125.0975:[C]([C])[C][C][C][C][C][C][O];153.1265:[C]([C])=[C][C][C][C][C][C][C][C][O];165.1634:[C]([C])[C][C][C]=[C][C][C][C][C][C][C];181.1589:[C]([C])[C][C]=[C][C][C][C][C][C][C][C][O];195.1752:[C]([C])[C][C][C]=[C][C][C][C][C][C][C][C][O] 254.2245802 CNP0165597 C16H30O2 57.0705:[C4H9]+;69.0697:[C5H8]+H+;71.0855:[C5H11]+;81.0695:[C6H10-H]+;83.0851:[C6H10]+H+;87.0438:[C4H7O2]+;95.0852:[C7H12-H]+;96.0886:[C7H13-H]+;97.0646:[C6H11O-2H]+;97.1007:[C7H13]+;101.0598:[C5H9O2]+;109.0998:[C8H14-H]+;110.1056:[C8H15-H]+;111.0801:[C7H13O-2H]+;111.1156:[C8H15]+;113.0596:[C6H10O2-H]+;113.0955:[C7H14O-H]+;115.073:[C6H11O2]+;123.116:[C9H16-H]+;125.0975:[C8H15O-2H]+;153.1265:[C10H18O-H]+;165.1634:[C12H22-H]+;181.1589:[C12H22O-H]+;195.1752:[C13H24O-H]+ UHFFFAOYSA VZGHIFSDFDWSOD 545.0562983264933 57.0705_217.2;69.0697_369.2;71.0855_178.1;81.0695_695.0;83.0851_564.7;87.0438_521.2;95.0852_695.0;96.0886_225.9;97.0646_395.3;97.1007_999.0;101.0598_191.1;109.0998_738.4;110.1056_208.5;111.0801_330.1;111.1156_425.7;113.0596_230.2;113.0955_182.4;115.073_173.7;123.116_304.0;125.0975_178.1;153.1265_356.2;165.1634_291.0;181.1589_221.5;195.1752_182.4 24 42 1120 1120_CNP0165597 0.9071405240827711 0.6026833328167158 InChI=1S/C16H30O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-16(2)17/h10-11H,3-9,12-15H2,1-2H3 348.0;696.0;348.0;796.0;696.0;348.0;796.0;696.0;808.0;696.0;348.0;796.0;696.0;808.0;696.0;960.0;708.0;348.0;1291.0;796.0;808.0;808.0;796.0;808.0;808.0 2 57.0705:[C]([C])[C][C];69.0697:[C]([C])[C][C]=[C];71.0855:[C]([C])[C][C][C];81.0695:[C]([C])[C][C][C]=[C];83.0851:[C]([C])[C][C][C]=[C];87.0438:[C]([C])OC([C])=O;95.0852:[C]([C])[C][C][C][C]=[C];96.0886:[C]([C])[C][C][C][C]=[C];97.0646:[C](=[C])[C][C][C][C][O];97.1007:[C]([C])[C][C][C][C]=[C];101.0598:[C]([C])[C]OC([C])=O;109.0998:[C]([C])[C][C][C][C][C]=[C];110.1056:[C]([C])[C][C][C][C][C]=[C];111.0801:[C]([C])=[C][C][C][C][C][O];111.1156:[C]([C])[C][C][C][C][C]=[C];113.0596:[C]([C])[C][C][C]O[C]=O;113.0955:[C]([C])=[C][C][C][C][C][O];115.073:[C]([C])[C][C]OC([C])=O;123.08:[C](=[C])[C][C][C][C]O[C][C];123.116:[C]([C])[C][C][C][C][C][C]=[C];125.0975:[C]([C])[C]=[C][C][C][C][C][O];153.1265:[C]([C])[C][C][C]=[C][C][C][C][C][O];165.1634:[C]([C])[C][C][C][C][C][C]=[C][C][C][C];181.1589:[C]([C])[C][C][C][C][C]=[C][C][C][C][C][O];195.1752:[C]([C])[C][C][C][C][C][C]=[C][C][C][C][C][O] 254.2245802 CNP0250860 C16H30O2 57.0705:[C4H9]+;69.0697:[C5H8]+H+;71.0855:[C5H11]+;81.0695:[C6H10-H]+;83.0851:[C6H10]+H+;87.0438:[C4H7O2]+;95.0852:[C7H12-H]+;96.0886:[C7H12]+;97.0646:[C6H10O-H]+;97.1007:[C7H12]+H+;101.0598:[C5H9O2]+;109.0998:[C8H14-H]+;110.1056:[C8H14]+;111.0801:[C7H12O-H]+;111.1156:[C8H14]+H+;113.0596:[C6H9O2]+;113.0955:[C7H12O]+H+;115.073:[C6H11O2]+;123.08:[C8H13O-2H]+;123.116:[C9H16-H]+;125.0975:[C8H14O-H]+;153.1265:[C10H18O-H]+;165.1634:[C12H22-H]+;181.1589:[C12H22O-H]+;195.1752:[C13H24O-H]+ UHFFFAOYSA IAGBQBDKOCVGCC 544.4673004156972 57.0705_217.2;69.0697_369.2;71.0855_178.1;81.0695_695.0;83.0851_564.7;87.0438_521.2;95.0852_695.0;96.0886_225.9;97.0646_395.3;97.1007_999.0;101.0598_191.1;109.0998_738.4;110.1056_208.5;111.0801_330.1;111.1156_425.7;113.0596_230.2;113.0955_182.4;115.073_173.7;123.08_304.0;123.116_304.0;125.0975_178.1;153.1265_356.2;165.1634_291.0;181.1589_221.5;195.1752_182.4 25 42 1120 1120_CNP0250860 0.8089188409194785 0.5969665542689032 InChI=1S/C16H30O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-16(2)17/h3-4H,5-15H2,1-2H3 448.0;348.0;448.0;796.0;796.0;348.0;348.0;1172.0;808.0;796.0;448.0;1291.0;348.0;348.0;796.0;448.0;1291.0;348.0;796.0;808.0;348.0;796.0;1291.0;1291.0 2 57.0705:[C]([C])=[C][C];69.0697:[C]([C])=[C][C][C];71.0855:[C]([C])=[C][C][C];81.0695:[C](=[C])[C][C][C][C];83.0851:[C]([C])=[C][C][C][C];87.0438:[C]([C])OC([C])=O;95.0852:[C](=[C])[C][C][C][C][C];96.0886:[C]([C])=[C][C][C][C][C];97.0646:[C]([C])[C][C]O[C][C];97.1007:[C]([C])=[C][C][C][C][C];101.0598:[C]([C])[C]OC([C])=O;109.0998:[C](=[C])[C][C][C][C][C][C];110.1056:[C]([C])=[C][C][C][C][C][C];111.0801:[C]([C])[C][C][C]O[C][C];111.1156:[C]([C])=[C][C][C][C][C][C];113.0596:[C]([C])[C][C][C]O[C]=O;113.0955:[C]([C])[C][C][C][C][C][O];115.073:[C]([C])[C][C]OC([C])=O;123.116:[C](=[C])[C][C][C][C][C][C][C];125.0975:[C]([C])[C][C][C][C]O[C][C];153.1265:[C]([C])[C][C][C][C][C][C]O[C][C];165.1634:[C](=[C])[C][C][C][C][C][C][C][C][C][C];181.1589:[C]([C])[C][C][C][C][C][C][C][C][C][C][O];195.1752:[C](=[C])[C][C][C][C][C][C][C][C][C][C][C][O] 254.2245802 CNP0302921 C16H30O2 57.0705:[C4H7+H]+H+;69.0697:[C5H9]+;71.0855:[C5H9+H]+H+;81.0695:[C6H10-H]+;83.0851:[C6H11]+;87.0438:[C4H7O2]+;95.0852:[C7H12-H]+;96.0886:[C7H13-H]+;97.0646:[C6H11O-2H]+;97.1007:[C7H13]+;101.0598:[C5H9O2]+;109.0998:[C8H14-H]+;110.1056:[C8H15-H]+;111.0801:[C7H13O-2H]+;111.1156:[C8H15]+;113.0596:[C6H10O2-H]+;113.0955:[C7H14O-H]+;115.073:[C6H11O2]+;123.116:[C9H16-H]+;125.0975:[C8H15O-2H]+;153.1265:[C10H19O-2H]+;165.1634:[C12H22-H]+;181.1589:[C12H23O-2H]+;195.1752:[C13H24O-H]+ UHFFFAOYSA CRJBZFQLVNBSHX 539.3027325348255 57.0705_217.2;69.0697_369.2;71.0855_178.1;81.0695_695.0;83.0851_564.7;87.0438_521.2;95.0852_695.0;96.0886_225.9;97.0646_395.3;97.1007_999.0;101.0598_191.1;109.0998_738.4;110.1056_208.5;111.0801_330.1;111.1156_425.7;113.0596_230.2;113.0955_182.4;115.073_173.7;123.116_304.0;125.0975_178.1;153.1265_356.2;165.1634_291.0;181.1589_221.5;195.1752_182.4 24 42 1120 1120_CNP0302921 0.9048895906757887 0.5889263371132099 InChI=1S/C16H30O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-16(2)17/h8-9H,3-7,10-15H2,1-2H3 348.0;696.0;348.0;796.0;796.0;696.0;348.0;808.0;808.0;796.0;696.0;1291.0;696.0;348.0;796.0;448.0;1172.0;348.0;796.0;972.0;348.0;796.0;808.0;808.0 2 57.0705:[C]([C])[C][C];69.0697:[C]([C])[C][C]=[C];71.0855:[C]([C])[C][C][C];81.0695:[C]([C])[C][C][C]=[C];83.0851:[C]([C])[C][C][C]=[C];87.0438:[C]([C])OC([C])=O;95.0852:[C]([C])[C][C][C][C]=[C];96.0886:[C]([C])[C][C][C][C]=[C];97.0646:[C]([C])[C][C]O[C][C];97.1007:[C]([C])[C][C][C][C]=[C];101.0598:[C]([C])[C]OC([C])=O;109.0998:[C]([C])[C][C][C][C]=[C][C];110.1056:[C]([C])[C][C][C][C][C]=[C];111.0801:[C]([C])[C][C][C][C][C][O];111.1156:[C]([C])[C][C][C][C][C]=[C];113.0596:[C]([C])[C][C][C]O[C]=O;113.0955:[C]([C])[C][C][C][C][C][O];115.073:[C]([C])[C][C]OC([C])=O;123.116:[C]([C])[C][C][C][C]=[C][C][C];125.0975:[C](=[C])[C][C][C][C][C][C][O];153.1265:[C]([C])[C]=[C][C][C][C][C][C][C][O];165.1634:[C]([C])[C][C][C][C]=[C][C][C][C][C][C];181.1589:[C]([C])[C][C][C]=[C][C][C][C][C][C][C][O];195.1752:[C]([C])[C][C][C][C]=[C][C][C][C][C][C][C][O] 254.2245802 CNP0286306 C16H30O2 57.0705:[C4H9]+;69.0697:[C5H8]+H+;71.0855:[C5H11]+;81.0695:[C6H10-H]+;83.0851:[C6H10]+H+;87.0438:[C4H7O2]+;95.0852:[C7H12-H]+;96.0886:[C7H12]+;97.0646:[C6H11O-2H]+;97.1007:[C7H12]+H+;101.0598:[C5H9O2]+;109.0998:[C8H14-H]+;110.1056:[C8H15-H]+;111.0801:[C7H13O-2H]+;111.1156:[C8H15]+;113.0596:[C6H10O2-H]+;113.0955:[C7H13O]+;115.073:[C6H11O2]+;123.116:[C9H16-H]+;125.0975:[C8H14O-H]+;153.1265:[C10H18O-H]+;165.1634:[C12H22-H]+;181.1589:[C12H22O-H]+;195.1752:[C13H24O-H]+ UHFFFAOYSA UEZQOSGCHCNWOE 532.0391579656451 57.0705_217.2;69.0697_369.2;71.0855_178.1;81.0695_695.0;83.0851_564.7;87.0438_521.2;95.0852_695.0;96.0886_225.9;97.0646_395.3;97.1007_999.0;101.0598_191.1;109.0998_738.4;110.1056_208.5;111.0801_330.1;111.1156_425.7;113.0596_230.2;113.0955_182.4;115.073_173.7;123.116_304.0;125.0975_178.1;153.1265_356.2;165.1634_291.0;181.1589_221.5;195.1752_182.4 24 42 1120 1120_CNP0286306 0.8727428675048209 0.5808953826926848 InChI=1S/C16H30O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-16(2)17/h9-10H,3-8,11-15H2,1-2H3 348.0;696.0;348.0;796.0;796.0;696.0;348.0;808.0;808.0;796.0;696.0;1172.0;696.0;348.0;796.0;696.0;808.0;696.0;796.0;708.0;348.0;796.0;808.0;808.0 2 57.0705:[C]([C])[C][C];69.0697:[C]([C])[C][C]=[C];71.0855:[C]([C])[C][C][C];81.0695:[C]([C])[C][C][C]=[C];83.0851:[C]([C])[C][C][C]=[C];87.0438:[C]([C])OC([C])=O;95.0852:[C]([C])[C][C][C][C]=[C];96.0886:[C]([C])[C][C][C][C]=[C];97.0646:[C]([C])[C][C][C][C][O];97.1007:[C]([C])[C][C][C][C]=[C];101.0598:[C]([C])[C]OC([C])=O;109.0998:[C]([C])[C][C][C][C][C]=[C];110.1056:[C]([C])[C][C][C][C][C]=[C];111.0801:[C](=[C])[C][C][C][C][C][O];111.1156:[C]([C])[C][C][C][C][C]=[C];113.0596:[C]([C])[C][C][C]O[C]=O;113.0955:[C](=[C])[C][C][C][C][C][O];115.073:[C]([C])[C][C]OC([C])=O;123.116:[C]([C])[C][C][C][C][C]=[C][C];125.0975:[C]([C])=[C][C][C][C][C][C][O];153.1265:[C]([C])[C][C]=[C][C][C][C][C][C][O];165.1634:[C]([C])[C][C][C][C][C]=[C][C][C][C][C];181.1589:[C]([C])[C][C][C][C]=[C][C][C][C][C][C][O];195.1752:[C]([C])[C][C][C][C][C]=[C][C][C][C][C][C][O] 254.2245802 CNP0152601 C16H30O2 57.0705:[C4H9]+;69.0697:[C5H8]+H+;71.0855:[C5H11]+;81.0695:[C6H10-H]+;83.0851:[C6H10]+H+;87.0438:[C4H7O2]+;95.0852:[C7H12-H]+;96.0886:[C7H12]+;97.0646:[C6H11O-2H]+;97.1007:[C7H12]+H+;101.0598:[C5H9O2]+;109.0998:[C8H14-H]+;110.1056:[C8H14]+;111.0801:[C7H12O-H]+;111.1156:[C8H14]+H+;113.0596:[C6H10O2-H]+;113.0955:[C7H12O]+H+;115.073:[C6H11O2]+;123.116:[C9H16-H]+;125.0975:[C8H14O-H]+;153.1265:[C10H18O-H]+;165.1634:[C12H22-H]+;181.1589:[C12H22O-H]+;195.1752:[C13H24O-H]+ UHFFFAOYSA SBLGLBNKXWHUFO 524.7839514002521 57.0705_217.2;69.0697_369.2;71.0855_178.1;81.0695_695.0;83.0851_564.7;87.0438_521.2;95.0852_695.0;96.0886_225.9;97.0646_395.3;97.1007_999.0;101.0598_191.1;109.0998_738.4;110.1056_208.5;111.0801_330.1;111.1156_425.7;113.0596_230.2;113.0955_182.4;115.073_173.7;123.116_304.0;125.0975_178.1;153.1265_356.2;165.1634_291.0;181.1589_221.5;195.1752_182.4 24 42 1120 1120_CNP0152601 0.8637997652089285 0.5644262572429491 InChI=1S/C16H30O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-16(2)17/h3H,1,4-15H2,2H3 448.0;348.0;448.0;1160.0;1160.0;348.0;348.0;1291.0;1172.0;1160.0;448.0;1291.0;348.0;348.0;1160.0;448.0;1291.0;348.0;796.0;808.0;348.0;1160.0;1291.0;1291.0 2 57.0705:[C](=[C])[C][C];69.0697:[C](=[C])[C][C][C];71.0855:[C](=[C])[C][C][C];81.0695:[C]([C])[C][C][C][C];83.0851:[C](=[C])[C][C][C][C];87.0438:[C]([C])OC([C])=O;95.0852:[C]([C])[C][C][C][C][C];96.0886:[C](=[C])[C][C][C][C][C];97.0646:[C]([C])[C][C]O[C][C];97.1007:[C](=[C])[C][C][C][C][C];101.0598:[C]([C])[C]OC([C])=O;109.0998:[C]([C])[C][C][C][C][C][C];110.1056:[C](=[C])[C][C][C][C][C][C];111.0801:[C]([C])[C][C][C]O[C][C];111.1156:[C](=[C])[C][C][C][C][C][C];113.0596:[C]([C])[C][C][C]O[C]=O;113.0955:[C]([C])[C][C][C][C][C][O];115.073:[C]([C])[C][C]OC([C])=O;123.116:[C]([C])[C][C][C][C][C][C][C];125.0975:[C]([C])[C][C][C][C]O[C][C];153.1265:[C]([C])[C][C][C][C][C][C]O[C][C];165.1634:[C]([C])[C][C][C][C][C][C][C][C][C][C];181.1589:[C]([C])[C][C][C][C][C][C][C][C]O[C][C];195.1752:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][O] 254.2245802 CNP0110132 C16H30O2 57.0705:[C4H7+H]+H+;69.0697:[C5H9]+;71.0855:[C5H9+H]+H+;81.0695:[C6H11-2H]+;83.0851:[C6H11]+;87.0438:[C4H7O2]+;95.0852:[C7H13-2H]+;96.0886:[C7H13-H]+;97.0646:[C6H11O-2H]+;97.1007:[C7H13]+;101.0598:[C5H9O2]+;109.0998:[C8H15-2H]+;110.1056:[C8H15-H]+;111.0801:[C7H13O-2H]+;111.1156:[C8H15]+;113.0596:[C6H10O2-H]+;113.0955:[C7H14O-H]+;115.073:[C6H11O2]+;123.116:[C9H17-2H]+;125.0975:[C8H15O-2H]+;153.1265:[C10H19O-2H]+;165.1634:[C12H23-2H]+;181.1589:[C12H23O-2H]+;195.1752:[C13H25O-2H]+ UHFFFAOYSA DZXBZPMJYIXTTI 509.9056566381968 57.0705_217.2;69.0697_369.2;71.0855_178.1;81.0695_695.0;83.0851_564.7;87.0438_521.2;95.0852_695.0;96.0886_225.9;97.0646_395.3;97.1007_999.0;101.0598_191.1;109.0998_738.4;110.1056_208.5;111.0801_330.1;111.1156_425.7;113.0596_230.2;113.0955_182.4;115.073_173.7;123.116_304.0;125.0975_178.1;153.1265_356.2;165.1634_291.0;181.1589_221.5;195.1752_182.4 24 42 1120 1120_CNP0110132 0.8599889510127436 0.5588056808371626 InChI=1S/C14H27N3O/c1-3-6-15-14(18)16-9-13-8-12-5-7-17(13)10-11(12)4-2/h11-13H,3-10H2,1-2H3,(H2,15,16,18)/p+1 653.0;1044.0;1144.0;1549.0;1001.0;1013.0;765.0;1506.0;958.0;808.0;1001.0;405.0;696.0;696.0;958.0;653.0;1101.0;853.0;1113.0;653.0;1001.0;853.0;653.0 2 57.0705:[C]([C])[C][C];69.0697:[C]([C])[C][C][C];71.0855:[C]([C])[C][C][C];81.0695:[C]([C])[C]([C])[C][C];83.0851:[C]([C])[C]([C])[C][C];95.0852:[C]([C])[C]([C])[C][C][C];96.0886:[C]1[C][C][C][C]([C])[N]1;97.0646:[C]([C])[C][N+]=[C][N][C];97.1007:[C]([C])[C]([C])[C]([C])[C];101.0598:[C]([C])[C][N+]=C([N])[O];109.0998:[C]1[C][C]2[C][C]N1[C][C]2;110.1056:[C]1[C][C]2[C][C]N1[C][C]2;111.0801:[C]1[C][C][C][C]([C][N])[N]1;111.1156:[C]([C])[C]1[C][N][C][C][C]1;113.0596:[C]([C])[N+]=C([N][C][C])[O];121.1001:[C]1[C][C]2[C][C]([C])N1[C][C]2;123.08:[C]([C])[C][N+]=[C][N][C][C][C];123.116:[C]1[C][C]2[C][C]([C])N1[C][C]2;125.0975:[C]1[C][C][C][C]([C][N])N1[C];135.1159:[C]1[C][C]2[C][C]([C])N1[C][C]2[C];153.1265:[C]1[C][C]2[C][C]([C][N])N1[C][C]2[C];181.1589:[C]([C])[C][N+]=[C][N][C][C]1[C][C][C][C][N]1;195.1752:[C]([C])[C]1[C]N2[C][C][C]1[C][C]2[C][N][C]=[N+] 254.22268893609 CNP0359527 C14H28N3O+ 57.0705:[C4H8]+H+;69.0697:[C5H9]+;71.0855:[C5H9+H]+H+;81.0695:[C6H11-2H]+;83.0851:[C6H11]+;95.0852:[C7H13-2H]+;96.0886:[C6H10N]+;97.0646:[C5H10N2-H]+;97.1007:[C7H13]+;101.0598:[C4H10N2O-H]+;109.0998:[C7H11N]+;110.1056:[C7H11N]+H+;111.0801:[C6H11N2]+;111.1156:[C7H13N]+;113.0596:[C5H10N2O-H]+;121.1001:[C8H13N-2H]+;123.08:[C7H12N2-H]+;123.116:[C8H13N]+;125.0975:[C7H13N2]+;135.1159:[C9H15N-2H]+;153.1265:[C9H16N2]+H+;181.1589:[C10H18N3]+H+;195.1752:[C11H19N3+H]+H+ UHFFFAOYSA QHKAUDPDEZEYSK 504.8279982796415 57.0705_217.2;69.0697_369.2;71.0855_178.1;81.0695_695.0;83.0851_564.7;95.0852_695.0;96.0886_225.9;97.0646_395.3;97.1007_999.0;101.0598_191.1;109.0998_738.4;110.1056_208.5;111.0801_330.1;111.1156_425.7;113.0596_230.2;121.1001_608.1;123.08_304.0;123.116_304.0;125.0975_178.1;135.1159_999.0;153.1265_356.2;181.1589_221.5;195.1752_182.4 23 42 1120 1120_CNP0359527 0.47616077836950316 0.5576271544396911 InChI=1S/C16H30O2/c1-4-6-9-14(5-2)12-15-10-7-8-11-16(15)18-13(3)17/h14-16H,4-12H2,1-3H3 348.0;796.0;696.0;808.0;708.0;696.0;808.0;708.0;808.0;708.0;696.0;1244.0;1144.0;808.0;1044.0;796.0;708.0;696.0;1291.0;1244.0;1091.0;808.0;808.0;808.0;808.0 2 57.0705:[C]([C])[C][C];69.0697:[C]([C])[C][C][C];71.0855:[C]([C])[C][C][C];81.0695:[C]1[C][C][C][C][C]1;83.0851:[C]1[C][C][C][C][C]1;87.0438:C([C])(=O)O[C][C];95.0852:[C]1[C][C][C]([C])[C][C]1;96.0886:[C]1[C][C][C]([C])[C][C]1;97.0646:[C]1[C][C][C][C]([C]1)[O];97.1007:[C]1[C][C][C]([C])[C][C]1;101.0598:[C]([C])[C]OC([C])=O;109.0998:[C]([C])[C]([C][C][C])[C][C];110.1056:[C]([C])[C]([C][C][C])[C][C];111.0801:[C]1[C][C][C]([C])[C]([C]1)[O];111.1156:[C]([C])[C]([C][C][C])[C][C];113.0596:[C]([C])[C][C]OC([C])=O;113.0955:[C]1[C][C][C]([C])[C]([C]1)[O];115.073:[C]([C])[C][C]OC([C])=O;123.08:[C]1[C][C][C][C]([C]1)O[C][C];123.116:[C]([C])[C]([C][C][C])[C][C][C];125.0975:[C]1[C][C][C][C]([C]1)O[C][C];153.1265:[C]([C])[C][C][C]1[C][C][C][C][C]1[O];165.1634:[C]([C])[C]([C][C])[C][C]1[C][C][C][C][C]1;181.1589:[C]([C])[C]([C][C])[C][C]1[C][C][C][C][C]1[O];195.1752:[C]([C])[C]([C][C][C])[C][C]1[C][C][C][C][C]1[O] 254.2245802 CNP0126482 C16H30O2 57.0705:[C4H9]+;69.0697:[C5H10-H]+;71.0855:[C5H10]+H+;81.0695:[C6H10-H]+;83.0851:[C6H10]+H+;87.0438:[C4H6O2]+H+;95.0852:[C7H12-H]+;96.0886:[C7H12]+;97.0646:[C6H10O-H]+;97.1007:[C7H12]+H+;101.0598:[C5H8O2]+H+;109.0998:[C8H15-2H]+;110.1056:[C8H15-H]+;111.0801:[C7H12O-H]+;111.1156:[C8H15]+;113.0596:[C6H10O2-H]+;113.0955:[C7H12O]+H+;115.073:[C6H10O2]+H+;123.08:[C8H13O-2H]+;123.116:[C9H17-2H]+;125.0975:[C8H13O]+;153.1265:[C10H18O-H]+;165.1634:[C12H22-H]+;181.1589:[C12H22O-H]+;195.1752:[C13H24O-H]+ UHFFFAOYSA MLJPLDNJQXMBNO 503.7633113185785 57.0705_217.2;69.0697_369.2;71.0855_178.1;81.0695_695.0;83.0851_564.7;87.0438_521.2;95.0852_695.0;96.0886_225.9;97.0646_395.3;97.1007_999.0;101.0598_191.1;109.0998_738.4;110.1056_208.5;111.0801_330.1;111.1156_425.7;113.0596_230.2;113.0955_182.4;115.073_173.7;123.08_304.0;123.116_304.0;125.0975_178.1;153.1265_356.2;165.1634_291.0;181.1589_221.5;195.1752_182.4 25 42 1120 1120_CNP0126482 0.8004785855583105 0.5436584500710369 InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-12-15-13-11-14-18-16(15)17/h15H,2-14H2,1H3 348.0;796.0;348.0;1244.0;796.0;696.0;1244.0;896.0;1056.0;796.0;448.0;1244.0;896.0;1056.0;796.0;348.0;1056.0;448.0;1256.0;1244.0;1056.0;1056.0;1244.0;1056.0;808.0 2 57.0705:[C]([C])[C][C];69.0697:[C]([C])[C][C][C];71.0855:[C]([C])[C][C][C];81.0695:[C]([C])[C][C][C][C];83.0851:[C]([C])[C][C][C][C];87.0438:[C][C][C]O[C]=O;95.0852:[C]([C])[C][C][C][C][C];96.0886:[C]([C])[C][C][C][C][C];97.0646:[C]([C])[C][C][C][C]=O;97.1007:[C]([C])[C][C][C][C][C];101.0598:[C]1[C][C]OC([C]1)=O;109.0998:[C]([C])[C][C][C][C][C][C];110.1056:[C]([C])[C][C][C][C][C][C];111.0801:[C]([C])[C][C][C][C][C]=O;111.1156:[C]([C])[C][C][C][C][C][C];113.0596:[C]1[C][C]OC([C]1[C])=O;113.0955:[C]([C])[C][C][C][C][C][O];115.073:[C]1[C][C]OC([C]1[C])=O;123.08:[C]([C])[C][C][C][C][C][C]=O;123.116:[C]([C])[C][C][C][C][C][C][C];125.0975:[C]([C])[C][C][C][C][C][C]=O;153.1265:[C]([C])[C][C][C][C][C][C][C][C]=O;165.1634:[C]([C])[C][C][C][C][C][C][C][C][C][C];181.1589:[C]([C])[C][C][C][C][C][C][C][C][C][C]=O;195.1752:[C]([C])[C][C][C][C][C][C][C][C][C][C][C]=O 254.2245802 CNP0177107 C16H30O2 57.0705:[C4H9]+;69.0697:[C5H10-H]+;71.0855:[C5H11]+;81.0695:[C6H11-2H]+;83.0851:[C6H12-H]+;87.0438:[C4H6O2]+H+;95.0852:[C7H13-2H]+;96.0886:[C7H14-2H]+;97.0646:[C6H9O]+;97.1007:[C7H14-H]+;101.0598:[C5H7O2+H]+H+;109.0998:[C8H15-2H]+;110.1056:[C8H16-2H]+;111.0801:[C7H11O]+;111.1156:[C8H16-H]+;113.0596:[C6H9O2]+;113.0955:[C7H13O]+;115.073:[C6H9O2+H]+H+;123.08:[C8H13O-2H]+;123.116:[C9H17-2H]+;125.0975:[C8H13O]+;153.1265:[C10H17O]+;165.1634:[C12H23-2H]+;181.1589:[C12H21O]+;195.1752:[C13H24O-H]+ UHFFFAOYSA KLYJLZWBEPGCLK 491.14391014423234 57.0705_217.2;69.0697_369.2;71.0855_178.1;81.0695_695.0;83.0851_564.7;87.0438_521.2;95.0852_695.0;96.0886_225.9;97.0646_395.3;97.1007_999.0;101.0598_191.1;109.0998_738.4;110.1056_208.5;111.0801_330.1;111.1156_425.7;113.0596_230.2;113.0955_182.4;115.073_173.7;123.08_304.0;123.116_304.0;125.0975_178.1;153.1265_356.2;165.1634_291.0;181.1589_221.5;195.1752_182.4 25 42 1120 1120_CNP0177107 0.8220582926621662 0.5415188607634938 InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-15-13-14-16(17)18-15/h15H,2-14H2,1H3 348.0;796.0;348.0;1256.0;796.0;448.0;1256.0;896.0;1068.0;796.0;448.0;1256.0;896.0;1068.0;796.0;348.0;1056.0;448.0;1268.0;1256.0;1068.0;1068.0;1256.0;1068.0;1068.0 2 57.0705:[C]([C])[C][C];69.0697:[C]([C])[C][C][C];71.0855:[C]([C])[C][C][C];81.0695:[C]([C])[C][C][C][C];83.0851:[C]([C])[C][C][C][C];87.0438:[C]1[C][C]OC1=O;95.0852:[C]([C])[C][C][C][C][C];96.0886:[C]([C])[C][C][C][C][C];97.0646:[C]([C])[C][C][C][C]=O;97.1007:[C]([C])[C][C][C][C][C];101.0598:[C]1[C][C]([C])OC1=O;109.0998:[C]([C])[C][C][C][C][C][C];110.1056:[C]([C])[C][C][C][C][C][C];111.0801:[C]([C])[C][C][C][C][C]=O;111.1156:[C]([C])[C][C][C][C][C][C];113.0596:[C]([C])[C]1[C][C]C(=O)O1;113.0955:[C]([C])[C][C][C][C][C][O];115.073:[C]([C])[C]1[C][C]C(=O)O1;123.08:[C]([C])[C][C][C][C][C][C]=O;123.116:[C]([C])[C][C][C][C][C][C][C];125.0975:[C]([C])[C][C][C][C][C][C]=O;153.1265:[C]([C])[C][C][C][C][C][C][C][C]=O;165.1634:[C]([C])[C][C][C][C][C][C][C][C][C][C];181.1589:[C]([C])[C][C][C][C][C][C][C][C][C][C]=O;195.1752:[C]([C])[C][C][C][C][C][C][C][C][C][C][C]=O 254.2245802 CNP0109738 C16H30O2 57.0705:[C4H9]+;69.0697:[C5H10-H]+;71.0855:[C5H11]+;81.0695:[C6H11-2H]+;83.0851:[C6H12-H]+;87.0438:[C4H5O2+H]+H+;95.0852:[C7H13-2H]+;96.0886:[C7H14-2H]+;97.0646:[C6H9O]+;97.1007:[C7H14-H]+;101.0598:[C5H7O2+H]+H+;109.0998:[C8H15-2H]+;110.1056:[C8H16-2H]+;111.0801:[C7H11O]+;111.1156:[C8H16-H]+;113.0596:[C6H9O2]+;113.0955:[C7H13O]+;115.073:[C6H9O2+H]+H+;123.08:[C8H13O-2H]+;123.116:[C9H17-2H]+;125.0975:[C8H13O]+;153.1265:[C10H17O]+;165.1634:[C12H23-2H]+;181.1589:[C12H21O]+;195.1752:[C13H23O]+ UHFFFAOYSA SRIFJCOBFTWCTM 489.210993883164 57.0705_217.2;69.0697_369.2;71.0855_178.1;81.0695_695.0;83.0851_564.7;87.0438_521.2;95.0852_695.0;96.0886_225.9;97.0646_395.3;97.1007_999.0;101.0598_191.1;109.0998_738.4;110.1056_208.5;111.0801_330.1;111.1156_425.7;113.0596_230.2;113.0955_182.4;115.073_173.7;123.08_304.0;123.116_304.0;125.0975_178.1;153.1265_356.2;165.1634_291.0;181.1589_221.5;195.1752_182.4 25 42 1120 1120_CNP0109738 0.8382140177497276 0.5396294729675143 InChI=1S/C16H30O2/c1-15-13-11-9-7-5-3-2-4-6-8-10-12-14-18-16(15)17/h15H,2-14H2,1H3 696.0;796.0;696.0;1244.0;796.0;696.0;1244.0;1144.0;808.0;796.0;696.0;1244.0;1144.0;808.0;796.0;796.0;708.0;696.0;1256.0;1244.0;808.0;808.0;1244.0;808.0;808.0 2 57.0705:[C]([C])[C][C];69.0697:[C]([C])[C][C][C];71.0855:[C]([C])[C][C][C];81.0695:[C]([C])[C][C][C][C];83.0851:[C]([C])[C][C][C][C];87.0438:[C]([C])[C]O[C]=O;95.0852:[C]([C])[C][C][C][C][C];96.0886:[C]([C])[C][C][C][C][C];97.0646:[C]([C])[C][C]([C])[C]=O;97.1007:[C]([C])[C][C][C][C][C];101.0598:[C]([C])[C][C]O[C]=O;109.0998:[C]([C])[C][C][C][C][C][C];110.1056:[C]([C])[C][C][C][C][C][C];111.0801:[C]([C])[C][C][C]([C])[C]=O;111.1156:[C]([C])[C][C][C][C][C][C];113.0596:[C]([C])[C][C][C]O[C]=O;113.0955:[C]([C])[C][C][C]([C])[C]=O;115.073:[C]([C])[C][C][C]O[C]=O;123.08:[C]([C])[C][C][C][C][C][C]=O;123.116:[C]([C][C])[C][C][C][C][C][C];125.0975:[C]([C])[C][C][C][C]([C])[C]=O;153.1265:[C]([C])[C][C][C][C][C][C]([C])[C]=O;165.1634:[C]([C][C][C][C][C])[C][C][C][C][C][C];181.1589:[C]([C][C][C])[C][C][C][C][C][C]([C])[C]=O;195.1752:[C]([C][C][C][C])[C][C][C][C][C][C]([C])[C]=O 254.2245802 CNP0362475 C16H30O2 57.0705:[C4H8]+H+;69.0697:[C5H10-H]+;71.0855:[C5H10]+H+;81.0695:[C6H11-2H]+;83.0851:[C6H12-H]+;87.0438:[C4H6O2]+H+;95.0852:[C7H13-2H]+;96.0886:[C7H13-H]+;97.0646:[C6H10O-H]+;97.1007:[C7H14-H]+;101.0598:[C5H8O2]+H+;109.0998:[C8H15-2H]+;110.1056:[C8H15-H]+;111.0801:[C7H12O-H]+;111.1156:[C8H16-H]+;113.0596:[C6H10O2-H]+;113.0955:[C7H12O]+H+;115.073:[C6H10O2]+H+;123.08:[C8H13O-2H]+;123.116:[C9H17-2H]+;125.0975:[C8H14O-H]+;153.1265:[C10H18O-H]+;165.1634:[C12H23-2H]+;181.1589:[C12H22O-H]+;195.1752:[C13H24O-H]+ UHFFFAOYSA SFBRIARRAADNRK 487.5041109867887 57.0705_217.2;69.0697_369.2;71.0855_178.1;81.0695_695.0;83.0851_564.7;87.0438_521.2;95.0852_695.0;96.0886_225.9;97.0646_395.3;97.1007_999.0;101.0598_191.1;109.0998_738.4;110.1056_208.5;111.0801_330.1;111.1156_425.7;113.0596_230.2;113.0955_182.4;115.073_173.7;123.08_304.0;123.116_304.0;125.0975_178.1;153.1265_356.2;165.1634_291.0;181.1589_221.5;195.1752_182.4 25 42 1120 1120_CNP0362475 0.8767061600761253 0.5368271873632618 InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-12-15-13-11-14-16(17)18-15/h15H,2-14H2,1H3 348.0;796.0;348.0;1256.0;796.0;708.0;1256.0;896.0;1068.0;796.0;448.0;1256.0;896.0;1068.0;796.0;348.0;1056.0;448.0;1268.0;1256.0;1068.0;1068.0;1256.0;1068.0;1068.0 2 57.0705:[C]([C])[C][C];69.0697:[C]([C])[C][C][C];71.0855:[C]([C])[C][C][C];81.0695:[C]([C])[C][C][C][C];83.0851:[C]([C])[C][C][C][C];87.0438:[C][C][C]C(=O)[O];95.0852:[C]([C])[C][C][C][C][C];96.0886:[C]([C])[C][C][C][C][C];97.0646:[C]([C][C][C]=O)[C][C];97.1007:[C]([C])[C][C][C][C][C];101.0598:[C]1[C][C]C(=O)O[C]1;109.0998:[C]([C])[C][C][C][C][C][C];110.1056:[C]([C])[C][C][C][C][C][C];111.0801:[C]([C])[C][C][C][C][C]=O;111.1156:[C]([C])[C][C][C][C][C][C];113.0596:[C]1[C][C]C(=O)O[C]1[C];113.0955:[C]([C])[C][C][C][C][C][O];115.073:[C]1[C][C]C(=O)O[C]1[C];123.08:[C]([C])[C][C][C][C][C][C]=O;123.116:[C]([C])[C][C][C][C][C][C][C];125.0975:[C]([C])[C][C][C][C][C][C]=O;153.1265:[C]([C])[C][C][C][C][C][C][C][C]=O;165.1634:[C]([C])[C][C][C][C][C][C][C][C][C][C];181.1589:[C]([C])[C][C][C][C][C][C][C][C][C][C]=O;195.1752:[C]([C])[C][C][C][C][C][C][C][C][C][C][C]=O 254.2245802 CNP0270112 C16H30O2 57.0705:[C4H9]+;69.0697:[C5H10-H]+;71.0855:[C5H11]+;81.0695:[C6H11-2H]+;83.0851:[C6H12-H]+;87.0438:[C4H6O2]+H+;95.0852:[C7H13-2H]+;96.0886:[C7H14-2H]+;97.0646:[C6H9O]+;97.1007:[C7H14-H]+;101.0598:[C5H7O2+H]+H+;109.0998:[C8H15-2H]+;110.1056:[C8H16-2H]+;111.0801:[C7H11O]+;111.1156:[C8H16-H]+;113.0596:[C6H9O2]+;113.0955:[C7H13O]+;115.073:[C6H9O2+H]+H+;123.08:[C8H13O-2H]+;123.116:[C9H17-2H]+;125.0975:[C8H13O]+;153.1265:[C10H17O]+;165.1634:[C12H23-2H]+;181.1589:[C12H21O]+;195.1752:[C13H23O]+ UHFFFAOYSA ZMJKQSSFLIFELJ 484.97251139731554 57.0705_217.2;69.0697_369.2;71.0855_178.1;81.0695_695.0;83.0851_564.7;87.0438_521.2;95.0852_695.0;96.0886_225.9;97.0646_395.3;97.1007_999.0;101.0598_191.1;109.0998_738.4;110.1056_208.5;111.0801_330.1;111.1156_425.7;113.0596_230.2;113.0955_182.4;115.073_173.7;123.08_304.0;123.116_304.0;125.0975_178.1;153.1265_356.2;165.1634_291.0;181.1589_221.5;195.1752_182.4 25 42 1120 1120_CNP0270112 0.8196796563659425 0.5334109686554572 InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-12-15-13-10-11-14-16(17)18-15/h15H,2-14H2,1H3 348.0;796.0;348.0;1256.0;796.0;708.0;1256.0;896.0;1068.0;796.0;708.0;1256.0;896.0;1068.0;796.0;348.0;1056.0;448.0;1268.0;1256.0;1068.0;1068.0;1256.0;1068.0;1068.0 2 57.0705:[C]([C])[C][C];69.0697:[C]([C])[C][C][C];71.0855:[C]([C])[C][C][C];81.0695:[C]([C])[C][C][C][C];83.0851:[C]([C])[C][C][C][C];87.0438:[C]([C])[C]C(=O)[O];95.0852:[C]([C])[C][C][C][C][C];96.0886:[C]([C])[C][C][C][C][C];97.0646:[C]([C][C][C])[C][C]=O;97.1007:[C]([C])[C][C][C][C][C];101.0598:[C]([C][C])[C]C(=O)[O];109.0998:[C]([C])[C][C][C][C][C][C];110.1056:[C]([C])[C][C][C][C][C][C];111.0801:[C]([C][C][C][C])[C][C]=O;111.1156:[C]([C])[C][C][C][C][C][C];113.0596:[C]1[C][C][C]OC([C]1)=O;113.0955:[C]([C])[C][C][C][C][C][O];115.073:[C]1[C][C][C]OC([C]1)=O;123.08:[C]([C][C][C][C][C])[C][C]=O;123.116:[C]([C])[C][C][C][C][C][C][C];125.0975:[C]([C][C][C][C][C])[C][C]=O;153.1265:[C]([C])[C][C][C][C][C][C][C][C]=O;165.1634:[C]([C])[C][C][C][C][C][C][C][C][C][C];181.1589:[C]([C])[C][C][C][C][C][C][C][C][C][C]=O;195.1752:[C]([C])[C][C][C][C][C][C][C][C][C][C][C]=O 254.2245802 CNP0138261 C16H30O2 57.0705:[C4H9]+;69.0697:[C5H10-H]+;71.0855:[C5H11]+;81.0695:[C6H11-2H]+;83.0851:[C6H12-H]+;87.0438:[C4H6O2]+H+;95.0852:[C7H13-2H]+;96.0886:[C7H14-2H]+;97.0646:[C6H9O]+;97.1007:[C7H14-H]+;101.0598:[C5H8O2]+H+;109.0998:[C8H15-2H]+;110.1056:[C8H16-2H]+;111.0801:[C7H11O]+;111.1156:[C8H16-H]+;113.0596:[C6H9O2]+;113.0955:[C7H13O]+;115.073:[C6H9O2+H]+H+;123.08:[C8H13O-2H]+;123.116:[C9H17-2H]+;125.0975:[C8H13O]+;153.1265:[C10H17O]+;165.1634:[C12H23-2H]+;181.1589:[C12H21O]+;195.1752:[C13H23O]+ UHFFFAOYSA JDBCCUBGERLOBZ 481.8862814052317 57.0705_217.2;69.0697_369.2;71.0855_178.1;81.0695_695.0;83.0851_564.7;87.0438_521.2;95.0852_695.0;96.0886_225.9;97.0646_395.3;97.1007_999.0;101.0598_191.1;109.0998_738.4;110.1056_208.5;111.0801_330.1;111.1156_425.7;113.0596_230.2;113.0955_182.4;115.073_173.7;123.08_304.0;123.116_304.0;125.0975_178.1;153.1265_356.2;165.1634_291.0;181.1589_221.5;195.1752_182.4 25 42 1120 1120_CNP0138261 0.8331188162696186 0.5210795468443854 InChI=1S/C16H30O2/c1-3-5-7-8-9-10-11-13-15-18-16(17)14-12-6-4-2/h3H,1,4-15H2,2H3 348.0;348.0;348.0;1160.0;348.0;696.0;1091.0;1091.0;1160.0;448.0;1303.0;348.0;696.0;1160.0;448.0;1291.0;348.0;796.0;808.0;360.0;1172.0;1291.0;1291.0 2 57.0705:[C]([C])[C][C];69.0697:[C](=[C])[C][C][C];71.0855:[C]([C])[C][C][C];81.0695:[C]([C])[C][C][C][C];83.0851:[C](=[C])[C][C][C][C];87.0438:[C]([C])[C]O[C]=O;95.0852:[C]([C])[C][C][C][C][C];96.0886:[C](=[C])[C][C][C][C][C];97.0646:[C]([C])[C][C][C][C][O];97.1007:[C](=[C])[C][C][C][C][C];101.0598:[C]([C])[C]C(=O)O[C];109.0998:[C]([C])[C][C][C][C][C][C];110.1056:[C](=[C])[C][C][C][C][C][C];111.0801:[C]([C])[C][C][C][C]O[C];111.1156:[C](=[C])[C][C][C][C][C][C];113.0596:[C]([C])[C][C]C(=O)O[C];113.0955:[C]([C])[C][C][C][C][C][O];115.073:[C]([C])[C][C][C]C(=O)[O];123.116:[C]([C])[C][C][C][C][C][C][C];125.0975:[C]([C])[C][C][C][C]O[C][C];153.1265:[C]([C])[C][C][C][C]O[C][C][C][C];181.1589:[C](=[C])[C][C][C][C][C][C][C][C]O[C][C];195.1752:[C](=[C])[C][C][C][C][C][C][C][C]O[C][C][C] 254.2245802 CNP0076839 C16H30O2 57.0705:[C4H9]+;69.0697:[C5H9]+;71.0855:[C5H11]+;81.0695:[C6H11-2H]+;83.0851:[C6H11]+;87.0438:[C4H6O2]+H+;95.0852:[C7H13-2H]+;96.0886:[C7H13-H]+;97.0646:[C6H11O-2H]+;97.1007:[C7H13]+;101.0598:[C5H8O2]+H+;109.0998:[C8H15-2H]+;110.1056:[C8H15-H]+;111.0801:[C7H13O-2H]+;111.1156:[C8H15]+;113.0596:[C6H10O2-H]+;113.0955:[C7H14O-H]+;115.073:[C6H11O2]+;123.116:[C9H17-2H]+;125.0975:[C8H15O-2H]+;153.1265:[C10H19O-2H]+;181.1589:[C12H21O]+;195.1752:[C13H23O]+ UHFFFAOYSA DIXHGNMBGFNHPV 470.74600992570936 57.0705_217.2;69.0697_369.2;71.0855_178.1;81.0695_695.0;83.0851_564.7;87.0438_521.2;95.0852_695.0;96.0886_225.9;97.0646_395.3;97.1007_999.0;101.0598_191.1;109.0998_738.4;110.1056_208.5;111.0801_330.1;111.1156_425.7;113.0596_230.2;113.0955_182.4;115.073_173.7;123.116_304.0;125.0975_178.1;153.1265_356.2;181.1589_221.5;195.1752_182.4 23 42 1120 1120_CNP0076839 0.8943044942864112 0.5190785223041926 InChI=1S/C16H30O2/c1-15-12-10-8-6-4-2-3-5-7-9-11-13-16(17)18-14-15/h15H,2-14H2,1H3 696.0;796.0;696.0;1244.0;1244.0;796.0;696.0;808.0;808.0;1244.0;1144.0;808.0;796.0;696.0;1244.0;1144.0;808.0;796.0;796.0;708.0;696.0;1244.0;808.0;808.0 2 57.0705:[C]([C])[C][C];69.0697:[C]([C])[C][C][C];71.0855:[C]([C])[C][C][C];81.0695:[C]([C])[C][C][C][C];83.0851:[C]([C])[C][C][C][C];87.0438:[C]([C])C(=O)O[C];95.0852:[C]([C])[C][C][C][C][C];96.0886:[C]([C])[C][C][C][C][C];97.0646:[C]([C])[C][C][C][C]=O;97.1007:[C]([C])[C][C][C][C][C];101.0598:[C]([C])[C]C(=O)O[C];109.0998:[C][C][C][C][C][C][C][C];110.1056:[C][C][C][C][C][C][C][C];111.0801:[C]([C])[C][C][C][C][C]=O;111.1156:[C]([C])[C][C][C][C][C][C];113.0596:[C]([C])[C][C]C(=O)O[C];113.0955:[C]([C])[C][C][C][C][C]=O;115.073:[C]([C])[C][C]C(=O)O[C];123.116:[C]([C][C][C][C][C][C][C])[C];125.0975:[C]([C])[C][C][C][C][C][C]=O;153.1265:[C]([C][C][C])[C][C][C][C][C][C]=O;165.1634:[C]([C][C][C][C][C][C][C])[C][C][C][C];181.1589:[C]([C][C][C][C][C])[C][C][C][C][C][C]=O;195.1752:[C]([C][C][C][C][C][C])[C][C][C][C][C][C]=O 254.2245802 CNP0156024 C16H30O2 57.0705:[C4H8]+H+;69.0697:[C5H10-H]+;71.0855:[C5H10]+H+;81.0695:[C6H11-2H]+;83.0851:[C6H12-H]+;87.0438:[C4H6O2]+H+;95.0852:[C7H13-2H]+;96.0886:[C7H13-H]+;97.0646:[C6H10O-H]+;97.1007:[C7H14-H]+;101.0598:[C5H8O2]+H+;109.0998:[C8H15-2H]+;110.1056:[C8H15-H]+;111.0801:[C7H12O-H]+;111.1156:[C8H16-H]+;113.0596:[C6H10O2-H]+;113.0955:[C7H12O]+H+;115.073:[C6H10O2]+H+;123.116:[C9H17-2H]+;125.0975:[C8H14O-H]+;153.1265:[C10H18O-H]+;165.1634:[C12H23-2H]+;181.1589:[C12H22O-H]+;195.1752:[C13H24O-H]+ UHFFFAOYSA BXUAFPXADZNGNU 468.9382738060254 57.0705_217.2;69.0697_369.2;71.0855_178.1;81.0695_695.0;83.0851_564.7;87.0438_521.2;95.0852_695.0;96.0886_225.9;97.0646_395.3;97.1007_999.0;101.0598_191.1;109.0998_738.4;110.1056_208.5;111.0801_330.1;111.1156_425.7;113.0596_230.2;113.0955_182.4;115.073_173.7;123.116_304.0;125.0975_178.1;153.1265_356.2;165.1634_291.0;181.1589_221.5;195.1752_182.4 24 42 1120 1120_CNP0156024 0.8694427577527687 0.5184154756166499 InChI=1S/C16H30O2/c1-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16(17)18-15/h15H,2-14H2,1H3 696.0;796.0;696.0;1256.0;1256.0;796.0;696.0;808.0;808.0;1256.0;1156.0;808.0;796.0;696.0;1256.0;1156.0;808.0;796.0;796.0;708.0;696.0;1256.0;808.0;808.0 2 57.0705:[C]([C])[C][C];69.0697:[C]([C])[C][C][C];71.0855:[C]([C])[C][C][C];81.0695:[C]([C])[C][C][C][C];83.0851:[C]([C])[C][C][C][C];87.0438:[C]([C])([C])O[C]=O;95.0852:[C]([C])[C][C][C][C][C];96.0886:[C]([C])[C][C][C][C][C];97.0646:[C]([C])[C][C][C][C]=O;97.1007:[C]([C])[C][C][C][C][C];101.0598:[C]([C])[C]([C])O[C]=O;109.0998:[C]([C])[C][C][C][C][C][C];110.1056:[C]([C])[C][C][C][C][C][C];111.0801:[C]([C])[C][C][C][C][C]=O;111.1156:[C][C][C][C][C][C][C][C];113.0596:[C]([C])[C][C]([C])O[C]=O;113.0955:[C]([C])[C][C][C][C][C]=O;115.073:[C]([C])[C][C]([C])O[C]=O;123.116:[C]([C][C])[C][C][C][C][C][C];125.0975:[C]([C])[C][C][C][C][C][C]=O;153.1265:[C]([C][C][C][C][C][C][C][C]=O)[C];165.1634:[C]([C][C][C][C][C])[C][C][C][C][C][C];181.1589:[C]([C][C][C][C][C][C][C][C]=O)[C][C][C];195.1752:[C]([C][C][C][C][C][C][C][C]=O)[C][C][C][C] 254.2245802 CNP0420203 C16H30O2 57.0705:[C4H8]+H+;69.0697:[C5H10-H]+;71.0855:[C5H10]+H+;81.0695:[C6H11-2H]+;83.0851:[C6H12-H]+;87.0438:[C4H6O2]+H+;95.0852:[C7H13-2H]+;96.0886:[C7H13-H]+;97.0646:[C6H10O-H]+;97.1007:[C7H14-H]+;101.0598:[C5H8O2]+H+;109.0998:[C8H15-2H]+;110.1056:[C8H15-H]+;111.0801:[C7H12O-H]+;111.1156:[C8H16-H]+;113.0596:[C6H10O2-H]+;113.0955:[C7H12O]+H+;115.073:[C6H10O2]+H+;123.116:[C9H17-2H]+;125.0975:[C8H14O-H]+;153.1265:[C10H18O-H]+;165.1634:[C12H23-2H]+;181.1589:[C12H22O-H]+;195.1752:[C13H24O-H]+ UHFFFAOYSA GILZFLFJYUGJLX 468.3392739326943 57.0705_217.2;69.0697_369.2;71.0855_178.1;81.0695_695.0;83.0851_564.7;87.0438_521.2;95.0852_695.0;96.0886_225.9;97.0646_395.3;97.1007_999.0;101.0598_191.1;109.0998_738.4;110.1056_208.5;111.0801_330.1;111.1156_425.7;113.0596_230.2;113.0955_182.4;115.073_173.7;123.116_304.0;125.0975_178.1;153.1265_356.2;165.1634_291.0;181.1589_221.5;195.1752_182.4 24 42 1120 1120_CNP0420203 0.8692084145863774 0.5174502604908224 InChI=1S/C16H30O2/c1-5-6-7-11-16(17)18-13-12-15(4)10-8-9-14(2)3/h9,15H,5-8,10-13H2,1-4H3 348.0;348.0;348.0;1160.0;348.0;696.0;1091.0;1091.0;796.0;696.0;1303.0;696.0;696.0;796.0;448.0;1172.0;348.0;796.0;972.0;360.0;808.0;1291.0;1291.0 2 57.0705:[C]([C])[C][C];69.0697:[C]([C])=C([C])[C];71.0855:[C]([C])[C][C][C];81.0695:[C][C][C][C]([C])[C];83.0851:[C]([C][C])=C([C])[C];87.0438:[C]([C])C(=O)O[C];95.0852:[C]([C][C][C][C])=[C][C];96.0886:[C]([C][C][C][C])=[C][C];97.0646:[C]([C])[C][C][C][C][O];97.1007:[C]([C][C][C][C])=[C][C];101.0598:[C]([C])[C]C(=O)O[C];109.0998:[C]([C][C][C]([C])[C])=[C][C];110.1056:[C]([C][C][C][C])=C([C])[C];111.0801:[C][C][C][C]([C])[C][C][O];111.1156:[C]([C][C][C][C])=C([C])[C];113.0596:[C]([C])[C][C]C(=O)O[C];113.0955:[C][C][C][C]([C])[C][C][O];115.073:[C]([C])[C][C][C]C(=O)[O];123.116:[C]([C][C][C]([C])[C][C])=[C][C];125.0975:[C]([C])[C][C][C][C]O[C][C];153.1265:[C]([C])[C][C][C][C]O[C][C][C][C];181.1589:[C]([C][C][C]([C])[C][C]O[C][C])=C([C])[C];195.1752:[C]([C][C][C]([C])[C][C]O[C][C][C])=C([C])[C] 254.2245802 CNP0002669 C16H30O2 57.0705:[C4H9]+;69.0697:[C5H9]+;71.0855:[C5H11]+;81.0695:[C6H11-2H]+;83.0851:[C6H11]+;87.0438:[C4H6O2]+H+;95.0852:[C7H12-H]+;96.0886:[C7H12]+;97.0646:[C6H11O-2H]+;97.1007:[C7H12]+H+;101.0598:[C5H8O2]+H+;109.0998:[C8H14-H]+;110.1056:[C8H15-H]+;111.0801:[C7H13O-2H]+;111.1156:[C8H15]+;113.0596:[C6H10O2-H]+;113.0955:[C7H13O]+;115.073:[C6H11O2]+;123.116:[C9H16-H]+;125.0975:[C8H15O-2H]+;153.1265:[C10H19O-2H]+;181.1589:[C12H21O]+;195.1752:[C13H23O]+ UHFFFAOYSA KNYRCCKTQMBSFP 467.46729349908327 57.0705_217.2;69.0697_369.2;71.0855_178.1;81.0695_695.0;83.0851_564.7;87.0438_521.2;95.0852_695.0;96.0886_225.9;97.0646_395.3;97.1007_999.0;101.0598_191.1;109.0998_738.4;110.1056_208.5;111.0801_330.1;111.1156_425.7;113.0596_230.2;113.0955_182.4;115.073_173.7;123.116_304.0;125.0975_178.1;153.1265_356.2;181.1589_221.5;195.1752_182.4 23 42 1120 1120_CNP0002669 0.8109112300741907 0.5121537725349972 InChI=1S/C16H30O2/c1-10(2)7-11(3)8-12(4)9-13(5)15-14(6)16(17)18-15/h10-15H,7-9H2,1-6H3 348.0;796.0;696.0;1256.0;1256.0;796.0;448.0;1068.0;1068.0;1256.0;896.0;1068.0;796.0;896.0;1256.0;896.0;1068.0;796.0;348.0;1056.0;448.0;1256.0;1256.0;1068.0 2 57.0705:[C]([C])([C])[C];69.0697:[C]([C])[C][C][C];71.0855:[C]([C])[C][C][C];81.0695:[C]([C])[C][C]([C])[C];83.0851:[C]([C])[C][C]([C])[C];87.0438:[C]1([C])[C]OC1=O;95.0852:[C]([C])([C])[C][C]([C])[C];96.0886:[C]([C])([C])[C][C]([C])[C];97.0646:[C]([C])[C][C]([C])[C]=O;97.1007:[C]([C])([C])[C][C]([C])[C];101.0598:[C]1([C])[C]([C])OC1=O;109.0998:[C]([C])[C][C]([C])[C][C][C];110.1056:[C]([C])[C][C]([C])[C][C][C];111.0801:[C]([C])([C])[C][C]([C])[C]=O;111.1156:[C]([C])[C][C]([C])[C][C][C];113.0596:[C]([C])[C]1[C]([C])C(=O)O1;113.0955:[C]([C])([C])[C][C]([C])[C][O];115.073:[C]([C])[C]1[C]([C])C(=O)O1;123.116:[C]([C])[C][C]([C])[C][C]([C])[C];125.0975:[C]([C])[C][C]([C])[C]([C][C])[O];153.1265:[C]([C])([C])[C][C]([C])[C][C]([C])[C]=O;165.1634:[C]([C])[C][C]([C])[C][C]([C])[C][C]([C])[C];181.1589:[C]([C])[C][C]([C])[C][C]([C])[C][C]([C])[C]=O;195.1752:[C]([C])([C])[C][C]([C])[C][C]([C])[C][C]([C])[C]=O 254.2245802 CNP0292558 C16H30O2 57.0705:[C4H9]+;69.0697:[C5H10-H]+;71.0855:[C5H10]+H+;81.0695:[C6H11-2H]+;83.0851:[C6H12-H]+;87.0438:[C4H5O2+H]+H+;95.0852:[C7H13-2H]+;96.0886:[C7H14-2H]+;97.0646:[C6H9O]+;97.1007:[C7H14-H]+;101.0598:[C5H6O2+2H]+H+;109.0998:[C8H15-2H]+;110.1056:[C8H16-2H]+;111.0801:[C7H11O]+;111.1156:[C8H16-H]+;113.0596:[C6H9O2]+;113.0955:[C7H13O]+;115.073:[C6H9O2+H]+H+;123.116:[C9H17-2H]+;125.0975:[C8H15O-2H]+;153.1265:[C10H17O]+;165.1634:[C12H23-2H]+;181.1589:[C12H21O]+;195.1752:[C13H23O]+ UHFFFAOYSA CFHHQGFWTMEJQN 462.6824183549262 57.0705_217.2;69.0697_369.2;71.0855_178.1;81.0695_695.0;83.0851_564.7;87.0438_521.2;95.0852_695.0;96.0886_225.9;97.0646_395.3;97.1007_999.0;101.0598_191.1;109.0998_738.4;110.1056_208.5;111.0801_330.1;111.1156_425.7;113.0596_230.2;113.0955_182.4;115.073_173.7;123.116_304.0;125.0975_178.1;153.1265_356.2;165.1634_291.0;181.1589_221.5;195.1752_182.4 24 42 1120 1120_CNP0292558 0.8277931170160338 0.504608094457446 InChI=1S/C16H30O2/c17-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-18-16/h1-15H2 696.0;796.0;696.0;1551.0;1551.0;796.0;808.0;696.0;808.0;1551.0;1451.0;808.0;796.0;696.0;1551.0;1451.0;808.0;796.0;796.0;708.0;696.0;1551.0;808.0;808.0 2 57.0705:[C]([C])[C][C];69.0697:[C]([C])[C][C][C];71.0855:[C]([C])[C][C][C];81.0695:[C]([C])[C][C][C][C];83.0851:[C]([C])[C][C][C][C];87.0438:[C]([C])[C]O[C]=O;95.0852:[C]([C])[C][C][C][C][C];96.0886:[C]([C])[C][C][C][C][C];97.0646:[C]([C])[C][C][C][C]=O;97.1007:[C]([C])[C][C][C][C][C];101.0598:[C]([C])[C][C]O[C]=O;109.0998:[C]([C])[C][C][C][C][C][C];110.1056:[C]([C])[C][C][C][C][C][C];111.0801:[C]([C])[C][C][C][C][C]=O;111.1156:[C]([C])[C][C][C][C][C][C];113.0596:[C]([C])[C][C][C]O[C]=O;113.0955:[C]([C])[C][C][C][C][C]=O;115.073:[C]([C])[C][C][C]O[C]=O;123.116:[C]([C])[C][C][C][C][C][C][C];125.0975:[C]([C])[C][C][C][C][C][C]=O;153.1265:[C]([C][C])[C][C][C][C][C][C][C]=O;165.1634:[C]([C][C][C][C])[C][C][C][C][C][C][C];181.1589:[C]([C][C][C][C])[C][C][C][C][C][C][C]=O;195.1752:[C]([C][C][C][C][C])[C][C][C][C][C][C][C]=O 254.2245802 CNP0181076 C16H30O2 57.0705:[C4H8]+H+;69.0697:[C5H10-H]+;71.0855:[C5H10]+H+;81.0695:[C6H10-H]+;83.0851:[C6H12-H]+;87.0438:[C4H6O2]+H+;95.0852:[C7H12-H]+;96.0886:[C7H12]+;97.0646:[C6H10O-H]+;97.1007:[C7H14-H]+;101.0598:[C5H8O2]+H+;109.0998:[C8H14-H]+;110.1056:[C8H14]+;111.0801:[C7H12O-H]+;111.1156:[C8H16-H]+;113.0596:[C6H10O2-H]+;113.0955:[C7H12O]+H+;115.073:[C6H10O2]+H+;123.116:[C9H16-H]+;125.0975:[C8H14O-H]+;153.1265:[C10H18O-H]+;165.1634:[C12H22-H]+;181.1589:[C12H22O-H]+;195.1752:[C13H24O-H]+ UHFFFAOYSA LOKPJYNMYCVCRM 455.8656129963158 57.0705_217.2;69.0697_369.2;71.0855_178.1;81.0695_695.0;83.0851_564.7;87.0438_521.2;95.0852_695.0;96.0886_225.9;97.0646_395.3;97.1007_999.0;101.0598_191.1;109.0998_738.4;110.1056_208.5;111.0801_330.1;111.1156_425.7;113.0596_230.2;113.0955_182.4;115.073_173.7;123.116_304.0;125.0975_178.1;153.1265_356.2;165.1634_291.0;181.1589_221.5;195.1752_182.4 24 42 1120 1120_CNP0181076 0.8643284182283405 0.4689381322410331 InChI=1S/C16H30O2/c1-15(17,13-9-5-3-6-10-13)16(2,18)14-11-7-4-8-12-14/h13-14,17-18H,3-12H2,1-2H3 696.0;796.0;696.0;348.0;796.0;1056.0;1056.0;720.0;1244.0;1044.0;908.0;708.0;708.0;796.0;808.0;1244.0;696.0;1044.0;708.0 2 57.0705:[C][C][C][C];69.0697:[C]([C][C][C])[C];71.0855:[C]([C][C][C])[C];83.0851:[C]1[C][C][C][C][C]1;87.0438:[C]([C])([C]([C])[O])[O];97.0646:[C]([C])[C]([C])[C]([C])[O];101.0598:C([C])([C])([C]([C])[O])[O];107.0847:[C]1[C][C][C][C]([C]1)[C][C];109.0998:[C]1[C][C][C][C]([C]1)[C][C];110.1056:[C]1[C][C][C][C]([C]1)[C][C];111.0801:[C]1[C][C][C][C]([C]1)[C][O];111.1156:[C]1[C][C][C][C]([C]1)[C][C];113.0596:[C]([C])C([C])([C]([C])[O])[O];113.0955:[C]1[C][C][C][C]([C]1)[C][O];115.073:[C]([C])C([C])([C]([C])[O])[O];153.1265:[C]1[C][C][C][C]([C]1)C([C])([C][C])[O];181.1589:[C]1[C][C][C][C]([C]1)C([C])([C]([C])[C][C])[O];195.1752:[C]1[C][C][C][C]([C]1)C([C])([C]([C])[C][C][C])[O];219.2095:[C]1[C][C][C][C]([C]1)[C]([C])[C]([C])[C]2[C][C][C][C][C]2 254.2245802 CNP0062713 C16H30O2 57.0705:[C4H8]+H+;69.0697:[C5H10-H]+;71.0855:[C5H10]+H+;83.0851:[C6H11]+;87.0438:[C4H8O2-H]+;97.0646:[C6H11O-2H]+;101.0598:[C5H9O2]+;107.0847:[C8H13-2H]+;109.0998:[C8H13]+;110.1056:[C8H13]+H+;111.0801:[C7H12O-H]+;111.1156:[C8H13+H]+H+;113.0596:[C6H11O2-2H]+;113.0955:[C7H12O]+H+;115.073:[C6H11O2]+;153.1265:[C10H17O]+;181.1589:[C12H20O]+H+;195.1752:[C13H22O]+H+;219.2095:[C16H26]+H+ UHFFFAOYSA NVGONKHUJZLNDX 423.6411810659798 57.0705_217.2;69.0697_369.2;71.0855_178.1;83.0851_564.7;87.0438_521.2;97.0646_395.3;101.0598_191.1;107.0847_521.2;109.0998_738.4;110.1056_208.5;111.0801_330.1;111.1156_425.7;113.0596_230.2;113.0955_182.4;115.073_173.7;153.1265_356.2;181.1589_221.5;195.1752_182.4;219.2095_325.8 19 42 1120 1120_CNP0062713 0.5652615855236401 0.4667021265141577 InChI=1S/C16H30O2/c1-5-9-11-14(7-3)13-18-16(17)15(8-4)12-10-6-2/h12,14H,5-11,13H2,1-4H3 348.0;696.0;696.0;796.0;696.0;1091.0;1072.0;1091.0;448.0;708.0;348.0;696.0;1303.0;1103.0;1103.0;708.0;1203.0;696.0;808.0;696.0;1303.0;360.0 2 57.0705:[C]([C])[C][C];69.0697:[C]([C])[C]=[C][C];71.0855:[C]([C])[C][C][C];81.0695:[C]([C])[C]=[C][C][C];83.0851:[C]([C])[C]=[C][C][C];87.0438:[C]([C])[C]C(=O)[O];96.0886:[C]([C])[C][C]=[C][C][C];97.0646:[C]([C])C(=[C][C])[C]=O;97.1007:[C]([C])[C][C]=[C][C][C];101.0598:[C]([C])[C][C]O[C]=O;107.0847:[C]([C])[C][C]=C([C][C])[C];109.0998:[C]([C])[C][C]=C([C][C])[C];110.1056:[C]([C])[C][C]=C([C][C])[C];111.0801:[C]([C])C(=[C][C][C])[C]=O;111.1156:[C]([C])[C][C]=C([C][C])[C];113.0596:[C]([C])C(=[C])C(=O)O[C];113.0955:[C]([C])[C]([C][C][C])[C][O];115.073:[C]([C])[C]([C])[C]O[C]=O;123.08:[C]([C])[C][C]=C([C][C])[C][O];125.0975:[C]([C])[C][C]=C([C][C])[C]=O;181.1589:[C]([C])[C][C]=C([C][C])[C]O[C][C][C][C];195.1752:[C]([C])[C][C]=C([C][C])[C]O[C][C]([C][C])[C] 254.2245802 CNP0288341 C16H30O2 57.0705:[C4H9]+;69.0697:[C5H8]+H+;71.0855:[C5H10]+H+;81.0695:[C6H10-H]+;83.0851:[C6H10]+H+;87.0438:[C4H5O2+H]+H+;96.0886:[C7H13-H]+;97.0646:[C6H8O]+H+;97.1007:[C7H13]+;101.0598:[C5H8O2]+H+;107.0847:[C8H13-2H]+;109.0998:[C8H13]+;110.1056:[C8H13]+H+;111.0801:[C7H10O]+H+;111.1156:[C8H13+H]+H+;113.0596:[C6H8O2]+H+;113.0955:[C7H14O-H]+;115.073:[C6H10O2]+H+;123.08:[C8H13O-2H]+;125.0975:[C8H13O]+;181.1589:[C12H21O]+;195.1752:[C13H23O]+ UHFFFAOYSA QSJFUJOBLOPMJZ 421.62116170334696 57.0705_217.2;69.0697_369.2;71.0855_178.1;81.0695_695.0;83.0851_564.7;87.0438_521.2;96.0886_225.9;97.0646_395.3;97.1007_999.0;101.0598_191.1;107.0847_521.2;109.0998_738.4;110.1056_208.5;111.0801_330.1;111.1156_425.7;113.0596_230.2;113.0955_182.4;115.073_173.7;123.08_304.0;125.0975_178.1;181.1589_221.5;195.1752_182.4 22 42 1120 1120_CNP0288341 0.5965185956623825 0.4525807377603772 InChI=1S/C14H27N3O/c1-2-3-4-5-6-8-12-11-14(9-7-10-18-14)17-13(15)16-12/h12H,2-11H2,1H3,(H3,15,16,17)/p+1 348.0;796.0;348.0;1201.0;796.0;958.0;710.0;1201.0;1101.0;958.0;1001.0;1349.0;1201.0;1101.0;958.0;753.0;653.0;1001.0;1156.0;1158.0;958.0;958.0 2 57.0705:[C]([C])[C][C];69.0697:[C]([C])[C][C][C];71.0855:[C]([C])[C][C][C];81.0695:[C]([C])[C][C][C][C];83.0851:[C]([C])[C][C][C][C];95.0852:[C]([C])[C][C][C][C][C];96.0886:[C]([C])[C][C][C][C][C];97.0646:[C]1[C][C]O[C]1[C][C];97.1007:[C]([C])[C][C][C][C][C];101.0598:[N+]=C([N])[N][C]O[C];109.0998:[C]([C])[C][C][C][C][C][C];110.1056:[C]([C])[C][C][C][C][C][C];111.0801:[C]1[C][C]O[C]1[C][C][C];111.1156:[C]([C])[C][C][C][C][C][C];113.0596:[C]1[C][C]O[C]1[N][C]=[N+];113.0955:[C]([C])[C][C][N]C(=[N+])[N];115.073:[C]1[C][C]([N]C(=[N+])[N]1)[O];123.08:[C]([C])[C][C][C]1[C][C][C]O1;125.0975:[C]([C])[C][C][C]1[C][C][C]O1;153.1265:[C]([C])[C][C][C][C][C]1[C][C][C]O1;181.1589:[C]([C])[C][C][C][C][C][C][C]1[C][C][C]O1;195.1752:[C]([C])[C][C][C][C][C][C][C][C]1[C][C][C]O1 254.22268893609 CNP0431768 C14H28N3O+ 57.0705:[C4H9]+;69.0697:[C5H10-H]+;71.0855:[C5H11]+;81.0695:[C6H11-2H]+;83.0851:[C6H12-H]+;95.0852:[C7H13-2H]+;96.0886:[C7H13-H]+;97.0646:[C6H9O]+;97.1007:[C7H13]+;101.0598:[C3H6N3O]+H+;109.0998:[C8H15-2H]+;110.1056:[C8H15-H]+;111.0801:[C7H11O]+;111.1156:[C8H16-H]+;113.0596:[C5H9N2O]+;113.0955:[C5H11N3]+;115.073:[C4H7N3O+H]+H+;123.08:[C8H13O-2H]+;125.0975:[C8H13O]+;153.1265:[C10H17O]+;181.1589:[C12H21O]+;195.1752:[C13H24O-H]+ UHFFFAOYSA MZPVPUPQAKPPHF 408.8638246504744 57.0705_217.2;69.0697_369.2;71.0855_178.1;81.0695_695.0;83.0851_564.7;95.0852_695.0;96.0886_225.9;97.0646_395.3;97.1007_999.0;101.0598_191.1;109.0998_738.4;110.1056_208.5;111.0801_330.1;111.1156_425.7;113.0596_230.2;113.0955_182.4;115.073_173.7;123.08_304.0;125.0975_178.1;153.1265_356.2;181.1589_221.5;195.1752_182.4 22 42 1120 1120_CNP0431768 0.45046549606999364 0.4475582396540263 InChI=1S/C16H30O2/c1-7-11(3)9-13(5)16(18)14(6)10-12(4)15(17)8-2/h10-11,13-14,16,18H,7-9H2,1-6H3 348.0;696.0;348.0;1091.0;796.0;908.0;796.0;1203.0;348.0;1291.0;808.0;708.0;696.0;708.0;796.0;348.0;1160.0 2 57.0705:[C]([C])[C][C];69.0697:[C]([C])=[C][C][C];71.0855:[C]([C])[C]([C])[C];81.0695:[C]([C])[C]C([C])=[C];83.0851:[C]([C])([C])[C][C][C];97.0646:[C]([C])C(C([C])=[C])=O;107.0847:[C]([C])[C]C([C])=[C][C][C];109.0998:[C]([C])[C]([C])[C][C]([C])[C];110.1056:[C]([C])[C]([C])[C][C]([C])[C];111.0801:C([C])(=[C][C][C])C([C])=O;111.1156:[C]([C])[C]([C])[C][C]([C])[C];113.0955:[C]([C])([C])[C][C]([C])[C][O];125.0975:[C]([C])C(C([C])=[C][C][C])=O;153.1265:[C]([C])([C])[C][C]([C])[C]([C]([C])[C])[O];177.1636:[C]([C])[C]([C])[C][C]([C])[C][C]([C])[C]=[C][C];181.1589:[C]([C])([C])[C][C]([C])[C]([C]([C])[C]=[C][C])[O];219.2095:[C]([C])[C]([C])[C][C]([C])[C][C]([C])[C]=C([C])[C][C][C] 254.2245802 CNP0332192 C16H30O2 57.0705:[C4H9]+;69.0697:[C5H8]+H+;71.0855:[C5H11]+;81.0695:[C6H9]+;83.0851:[C6H12-H]+;97.0646:[C6H9O]+;107.0847:[C8H13-2H]+;109.0998:[C8H14-H]+;110.1056:[C8H14]+;111.0801:[C7H10O]+H+;111.1156:[C8H14]+H+;113.0955:[C7H14O-H]+;125.0975:[C8H13O]+;153.1265:[C10H19O-2H]+;177.1636:[C13H23-2H]+;181.1589:[C12H22O-H]+;219.2095:[C16H28-H]+ UHFFFAOYSA FYSHMUOWDDFTQM 404.326473380899 57.0705_217.2;69.0697_369.2;71.0855_178.1;81.0695_695.0;83.0851_564.7;97.0646_395.3;107.0847_521.2;109.0998_738.4;110.1056_208.5;111.0801_330.1;111.1156_425.7;113.0955_182.4;125.0975_178.1;153.1265_356.2;177.1636_308.4;181.1589_221.5;219.2095_325.8 17 42 1120 1120_CNP0332192 0.6352039299068643 0.422192053391152 InChI=1S/C16H30O2/c1-4-5-6-7-8-9-10-11-12-13-14-18-16(17)15(2)3/h2,4-14H2,1,3H3 348.0;796.0;348.0;796.0;460.0;1091.0;1091.0;896.0;1091.0;796.0;448.0;896.0;1091.0;796.0;348.0;808.0;448.0;1291.0;1091.0;1091.0 2 57.0705:[C]([C])[C][C];69.0697:[C]([C])[C][C][C];71.0855:[C]([C])[C][C][C];83.0851:[C]([C])[C][C][C][C];87.0438:C(=[C])([C])C(=O)[O];96.0886:[C]([C])[C][C][C][C][C];97.0646:[C]([C])O[C]C(=[C])[C];97.1007:[C]([C])[C][C][C][C][C];101.0598:C(=[C])([C])C(=O)O[C];110.1056:[C]([C])[C][C][C][C][C][C];111.0801:[C]([C])[C]O[C]C(=[C])[C];111.1156:[C]([C])[C][C][C][C][C][C];113.0596:[C]([C])OC(C(=[C])[C])=O;113.0955:[C]([C])[C][C][C][C][C][O];115.073:[C]([C])OC(C(=[C])[C])=O;123.08:[C]([C])[C][C]O[C]C(=[C])[C];125.0975:[C]([C])[C][C]O[C]C(=[C])[C];153.1265:[C]([C])[C][C][C][C]O[C]C(=[C])[C];181.1589:[C]([C])[C][C][C][C][C][C]O[C]C(=[C])[C];195.1752:[C]([C])[C][C][C][C][C][C][C]O[C]C(=[C])[C] 254.2245802 CNP0079997 C16H30O2 57.0705:[C4H9]+;69.0697:[C5H10-H]+;71.0855:[C5H11]+;83.0851:[C6H12-H]+;87.0438:[C4H5O2+H]+H+;96.0886:[C7H14-2H]+;97.0646:[C6H9O]+;97.1007:[C7H14-H]+;101.0598:[C5H7O2+H]+H+;110.1056:[C8H16-2H]+;111.0801:[C7H11O]+;111.1156:[C8H16-H]+;113.0596:[C6H9O2]+;113.0955:[C7H14O-H]+;115.073:[C6H9O2+H]+H+;123.08:[C8H13O-2H]+;125.0975:[C8H13O]+;153.1265:[C10H17O]+;181.1589:[C12H21O]+;195.1752:[C13H23O]+ UHFFFAOYSA GMSCBRSQMRDRCD 381.41052697195954 57.0705_217.2;69.0697_369.2;71.0855_178.1;83.0851_564.7;87.0438_521.2;96.0886_225.9;97.0646_395.3;97.1007_999.0;101.0598_191.1;110.1056_208.5;111.0801_330.1;111.1156_425.7;113.0596_230.2;113.0955_182.4;115.073_173.7;123.08_304.0;125.0975_178.1;153.1265_356.2;181.1589_221.5;195.1752_182.4 20 42 1120 1120_CNP0079997 0.6910444886247635 1.0 InChI=1S/C4HCl3N2O2/c5-1-2(9(10)11)4(7)8-3(1)6/h8H 1832.0;1831.0;1831.0;1225.0;1932.0;1224.0;1931.0;2032.0;1630.0;1224.0;1563.0;1224.0;1225.0;1729.0;1324.0;843.0;1762.0 2 102.9705:c([c]N=O)(Cl)[n];105.9628:[c]([c]Cl)N(=O)=O;107.0009:c([c]N=O)(Cl)[n];107.9602:[c]([c]Cl)[c]Cl;109.9585:Cl[c]n[c]Cl;116.9511:c([c])([c]Cl)N(=O)=O;120.9806:c([c]N(=O)=O)(Cl)[n];123.972:c([c])(Cl)n[c]Cl;130.9322:[c]1[c]c(Cl)nc1Cl;134.9966:c([c]N(=O)=O)(Cl)n[c];136.9534:c([c]Cl)([c]Cl)N=O;150.937:c([c]N=O)(Cl)n[c]Cl;151.9488:c([c]N=O)(Cl)n[c]Cl;152.9496:c([c]Cl)([c]Cl)N(=O)=O;152.9711:c([c]N=O)(Cl)n[c]Cl;166.9531:c([c]N(=O)=O)(Cl)n[c]Cl;168.9475:c([c]N(=O)=O)(Cl)n[c]Cl 213.910360312 CNP0307675 C4HCl3N2O2 102.9705:[C2HClN2O-H]+;105.9628:[C2ClNO2]+H+;107.0009:[C2HClN2O+2H]+H+;107.9602:[C3Cl2+H]+H+;109.9585:[C2HCl2N]+H+;116.9511:[C3ClNO2]+;120.9806:[C2HClN2O2]+H+;123.972:[C3HCl2N+2H]+H+;130.9322:[C4HCl2N-2H]+;134.9966:[C3HClN2O2+2H]+H+;136.9534:[C3Cl2NO]+H+;150.937:[C3HCl2N2O]+;151.9488:[C3HCl2N2O]+H+;152.9496:[C3Cl2NO2]+H+;152.9711:[C3HCl2N2O+H]+H+;166.9531:[C3HCl2N2O2]+;168.9475:[C3HCl2N2O2+H]+H+ UHFFFAOYSA YSHVYMPDKIBRIL 274.6086979055262 102.9705_293.8;105.9628_240.9;107.0009_111.7;107.9602_193.9;109.9585_34.1;116.9511_25.3;120.9806_364.3;123.972_58.8;130.9322_205.7;134.9966_70.5;136.9534_45.2;150.937_264.4;151.9488_94.0;152.9496_48.2;152.9711_24.7;166.9531_182.2;168.9475_146.9 17 75 2019 2019_CNP0307675 1.0 1.0 InChI=1S/C6H8Cl2N4/c1-3(2)9-6-11-4(7)10-5(8)12-6/h3H,1-2H3,(H,9,10,11,12) 610.0;1323.0;1115.0;1058.0;696.0;1015.0;713.0;796.0;613.0;613.0;1423.0;1466.0;1115.0;713.0;643.0;448.0;305.0 2 84.9594:Cl[c]nc=[N];98.9596:Clc([n])nc=[N];99.9609:Cl[c]nc(=[N])[n];114.9729:Clc([n])nc(=[N])[n];128.9873:Clc1n[c]nc(=[N])n1;136.9587:Clc(nc(Cl)[n])[n];146.9443:Cl[c]nc(Cl)nc=[N];147.9483:Clc1nc(Cl)n[c]n1;148.9427:Clc1nc(Cl)n[c]n1;148.9627:Clc1nc(Cl)n[c]n1;150.9768:Clc1nc(Cl)n[c]n1;162.9586:Clc1nc(Cl)nc(=[N])n1;174.9757:[C]([C])N=cnc(Cl)n[c]Cl;176.9725:Clc1nc(Cl)nc(=N[C])n1;177.9772:Clc1nc(Cl)nc(=N[C])n1;180.0201:[C]([C])N=c(n[c]Cl)n[c]Cl;193.0031:[C]([C])N=c1nc(Cl)nc(Cl)n1 206.012601616 CNP0229735 C6H8Cl2N4 84.9594:[C2ClN2-2H]+;98.9596:[C2ClN3-2H]+;99.9609:[C2HClN3-2H]+;114.9729:[C2HClN4-H]+;128.9873:[C3HClN4]+H+;136.9587:[C2HCl2N3]+;146.9443:[C3Cl2N3-H]+;147.9483:[C3HCl2N3-H]+;148.9427:[C3HCl2N3]+;148.9627:[C3HCl2N3]+;150.9768:[C3HCl2N3+H]+H+;162.9586:[C3HCl2N4]+;174.9757:[C5H4Cl2N3-H]+;176.9725:[C4H2Cl2N4]+H+;177.9772:[C4H2Cl2N4+H]+H+;180.0201:[C5H5Cl2N3+2H]+H+;193.0031:[C5H5Cl2N4+H]+H+ UHFFFAOYSA JDAPQMINSZDTBM 300.5151846219671 84.9594_193.4;98.9596_999.0;99.9609_161.1;114.9729_43.5;128.9873_14.5;136.9587_10.8;146.9443_130.5;147.9483_14.0;148.9427_66.1;148.9627_6.8;150.9768_12.1;162.9586_354.5;174.9757_15.3;176.9725_20.9;177.9772_9.7;180.0201_9.2;193.0031_10.5 17 125 2025 2025_CNP0229735 1.0 0.8455362332274748 InChI=1S/C9H5NO5/c11-8-5-3-1-2-4-6(5)15-9(12)7(8)10(13)14/h1-4,11H/p-1 1729.0;1584.0;2184.0;1729.0;2184.0;1784.0;1784.0;1572.0;1684.0;1224.0;1324.0;1729.0;808.0;1672.0;1684.0;1584.0;1224.0;1784.0;2384.0;1729.0;1629.0;1529.0;708.0;808.0;1224.0;2284.0;1224.0;1629.0;1529.0 2 96.9958:[c]([c][c][O-])oc=O;105.9626:[c]1[c]c([c]c(=O)o1)[O-];107.0018:[c]([c][c])[c][c]oc=O;118.9684:c1([c])[c]oc([c]c1[O-])=O;119.9757:c1([c])[c]oc([c]c1[O-])=O;120.9804:c1([c])[c]oc([c]c1[O-])=O;132.9823:[c]([c])c1[c]c([c]c(=O)o1)[O-];134.9965:[c]([c])c1[c]c([c]c(=O)o1)[O-];137.0122:[c]([c])c1[c]c([c]c(=O)o1)[O-];138.9911:[c]1[c][c]c(c(=O)o1)N(=O)=O;142.983:[c](c(c(=O)o[c])N(=O)=O)[O-];144.9813:[c]([c])c1c([c])c([c]c(=O)o1)[O-];148.9627:c1([c])[c]oc(c([c]1)N(=O)=O)=O;148.9787:c1([c])[c]oc(c([c]1)N(=O)=O)=O;151.025:[c]([c][c][c]c([c]N(=O)=O)[O-])[c];153.0069:c1([c])[c]oc(c([c]1)N(=O)=O)=O;153.9658:[c]1[c]c(c(c(=O)o1)N(=O)=O)[O-];155.9822:[c]1[c]c(c(c(=O)o1)N(=O)=O)[O-];161.0073:[c]1[c][c]c([c][c]1)c([c]N(=O)=O)[O-];162.9915:[c]([c])c1[c][c]c(c(=O)o1)N(=O)=O;165.0053:[c]([c])c1[c][c]c(c(=O)o1)N(=O)=O;166.9857:c1([c])[c]oc(c(c1[O-])N(=O)=O)=O;167.0227:[c]([c])c1[c][c]c(c(=O)o1)N(=O)=O;171.0184:[c]([c])[c]oc(c([c][O-])N(=O)=O)=O;179.0203:[c]1[c][c]c(c([c]1)o)c([c]N(=O)=O)[O-];180.0201:[c]1[c][c]c(c([c]1)o)c([c]N(=O)=O)[O-];181.0016:[c]([c])c1[c]c(c(c(=O)o1)N(=O)=O)[O-];183.018:[c]([c])[c][c]oc(c([c][O-])N(=O)=O)=O;193.0031:[c]([c])c1c([c])c(c(c(=O)o1)N(=O)=O)[O-] 206.00949580791 CNP0313937 C9H4NO5- 96.9958:[C4O3]+H+;105.9626:[C5O3-2H]+;107.0018:[C6H4O2-H]+;118.9684:[C6HO3-2H]+;119.9757:[C6HO3-H]+;120.9804:[C6HO3]+;132.9823:[C7H2O3-H]+;134.9965:[C7H2O3]+H+;137.0122:[C7H2O3+2H]+H+;138.9911:[C5NO4]+H+;142.983:[C4NO5]+H+;144.9813:[C8H3O3-2H]+;148.9627:[C6HNO4-2H]+;148.9787:[C6HNO4-2H]+;151.025:[C7H4NO3]+H+;153.0069:[C6HNO4+H]+H+;153.9658:[C5NO5]+;155.9822:[C5NO5+H]+H+;161.0073:[C8H4NO3-H]+;162.9915:[C7H2NO4-H]+;165.0053:[C7H2NO4]+H+;166.9857:[C6HNO5]+;167.0227:[C7H2NO4+2H]+H+;171.0184:[C6H2NO5+2H]+H+;179.0203:[C8H4NO4]+H+;180.0201:[C8H4NO4+H]+H+;181.0016:[C7H2NO5]+H+;183.018:[C7H3NO5+H]+H+;193.0031:[C8H3NO5]+ UHFFFAOYSA NZQAQAUWFHMVEM 254.0964772329172 96.9958_6.4;105.9626_9.0;107.0018_13.9;118.9684_177.2;119.9757_11.0;120.9804_108.0;132.9823_9.2;134.9965_141.8;137.0122_10.6;138.9911_161.1;142.983_11.0;144.9813_14.3;148.9627_6.8;148.9787_7.4;151.025_7.9;153.0069_354.5;153.9658_10.3;155.9822_15.1;161.0073_7.1;162.9915_17.7;165.0053_19.3;166.9857_14.8;167.0227_14.5;171.0184_9.5;179.0203_7.6;180.0201_9.2;181.0016_33.8;183.018_41.9;193.0031_10.5 29 125 2025 2025_CNP0313937 0.9675501719541841 0.5167951860703333 InChI=1S/C5H7N2O5P/c8-4-1-3(2-13(10,11)12)6-5(9)7-4/h1H,2H2,(H2,10,11,12)(H2,6,7,8,9) 1225.0;1969.0;1225.0;1660.0;1760.0;1561.0;1560.0;448.0;1325.0;1325.0;1325.0;1968.0;1760.0;1326.0;1760.0;1224.0;1560.0;1660.0;1325.0;1225.0;1660.0;1869.0 2 96.9958:P([C])([O])([O])=O;99.9609:[c]([c])[C][P]([O])=O;100.9583:[c]([C][P]([O])=O)[n];102.9705:[c]([C][P]([O])=O)[n];107.0018:[c]([C]P([O])[O])[n];114.9729:c([c])([C][P]([O])=O)[n];119.9757:[c]([C]P([O])([O])=O)[n];130.9671:[c]([C][P]([O])=O)n[c][O];132.9823:c([c])([C]P([O])([O])=O)[n];134.9965:c([c])([C]P([O])([O])=O)[n];137.0122:[c]([C]P([O])[O])n[c][O];142.983:c([c])([C][P]([O])=O)n[c][O];144.9813:c([c])([C][P]([O])=O)n[c][O];148.9787:[c]([C]P([O])([O])=O)n[c][O];151.025:[c]([c][c][O])[C]P([O])([O])=O;161.0073:c([c])([C][P]([O])=O)nc([n])[O];162.9915:c([c])([C]P([O])([O])=O)n[c][O];165.0053:[c]([C]P([O])([O])=O)nc([n])[O];173.9923:[c]([c]c(n[c][O])[O])[C][P]([O])=O;179.0203:c([c])([C]P([O])([O])=O)nc([n])[O];180.0201:[c]([C]P([O])[O])nc(n[c][O])[O];193.0031:[c]([C]P([O])([O])=O)nc(n[c][O])[O] 206.009257954 CNP0104356 C5H7N2O5P 96.9958:[CH4O3P+H]+H+;99.9609:[C3H3O2P-2H]+;100.9583:[C2H2NO2P-2H]+;102.9705:[C2H2NO2P]+;107.0018:[C2H4NO2P+H]+H+;114.9729:[C3H3NO2P-H]+;119.9757:[C2H4NO3P-H]+;130.9671:[C3H3NO3P-H]+;132.9823:[C3H5NO3P-H]+;134.9965:[C3H5NO3P]+H+;137.0122:[C3H5NO3P+2H]+H+;142.983:[C4H4NO3P-2H]+;144.9813:[C4H4NO3P]+;148.9787:[C3H5NO4P-H]+;151.025:[C4H6O4P+H]+H+;161.0073:[C4H4N2O3P+H]+H+;162.9915:[C4H6NO4P]+;165.0053:[C3H5N2O4P]+H+;173.9923:[C5H5NO4P]+;179.0203:[C4H6N2O4P+H]+H+;180.0201:[C4H6N2O4P+2H]+H+;193.0031:[C4H6N2O5P]+ UHFFFAOYSA IBWBMIQZXYWJBU 155.30480075367004 96.9958_6.4;99.9609_161.1;100.9583_402.8;102.9705_79.0;107.0018_13.9;114.9729_43.5;119.9757_11.0;130.9671_24.2;132.9823_9.2;134.9965_141.8;137.0122_10.6;142.983_11.0;144.9813_14.3;148.9787_7.4;151.025_7.9;161.0073_7.1;162.9915_17.7;165.0053_19.3;173.9923_7.7;179.0203_7.6;180.0201_9.2;193.0031_10.5 22 125 2025 2025_CNP0104356 0.885810583302056 1.0 InChI=1S/C10H18O4/c1-9(12)14-10(13)7-5-3-2-4-6-8-11/h11H,2-8H2,1H3 696.0;708.0;896.0;1291.0;696.0;348.0;360.0;708.0;348.0;348.0;908.0;808.0;448.0;708.0;708.0;348.0;1291.0;808.0;708.0;1291.0;820.0;720.0;348.0 2 55.0545:[C][C][C][C];67.0532:[C]([C][C][C])[C];69.0703:[C]([C][C][C])[C];83.0855:[C]([C][C][C][C])[C];95.0852:[C]([C][C][C][C])[C][C];97.0651:[C]([C][C])[C][C][C]=O;97.1:[C]([C][C][C][C])[C][C];101.0605:[C]([C])[C][C]C(=O)[O];101.0959:[C]([C][C][C][C][O])[C];111.0447:[C]([C])[C]C(=O)O[C][C];111.0805:[C]([C][C][C])[C][C][C]=O;112.0831:[C]([C][C][C])[C][C][C]=O;125.0593:[C]([C])[C][C]C(=O)O[C][C];125.0963:[C]([C][C][C][C])[C][C][C]=O;127.1128:[C]([C][C][C][C])[C][C][C]=O;129.0544:[C]([C])[C]C(=O)OC([C])=O;129.0901:[C]([C][C][C])[C][C]C(=O)[O];139.0758:[C]([C][C])[C][C]C(=O)O[C][C];143.0704:[C]([C])[C][C]C(=O)OC([C])=O;143.1061:[C]([C][C][C][C][O])[C][C][C]=O;157.0857:[C]([C][C])[C][C]C(=O)OC([C])=O;171.1015:[C]([C][C][C])[C][C]C(=O)OC([C])=O;189.1117:[C]([C][C][C][C][O])[C][C]C(=O)O[C]=O 202.120509056 CNP0220022 C10H18O4 55.0545:[C4H7]+;67.0532:[C5H9-2H]+;69.0703:[C5H9]+;83.0855:[C6H11]+;95.0852:[C7H13-2H]+;97.0651:[C6H10O-H]+;97.1:[C7H13]+;101.0605:[C5H8O2]+H+;101.0959:[C6H13O]+;111.0447:[C6H9O2-2H]+;111.0805:[C7H12O-H]+;112.0831:[C7H12O]+;125.0593:[C7H11O2-2H]+;125.0963:[C8H14O-H]+;127.1128:[C8H14O]+H+;129.0544:[C6H9O3]+;129.0901:[C7H12O2]+H+;139.0758:[C8H13O2-2H]+;143.0704:[C7H11O3]+;143.1061:[C8H15O2]+;157.0857:[C8H13O3]+;171.1015:[C9H14O3]+H+;189.1117:[C9H15O4+H]+H+ UHFFFAOYSA QNCYQSIQAGTLJX 515.6006488503872 55.0545_190.7;67.0532_44.5;69.0703_127.1;83.0855_999.0;95.0852_70.8;97.0651_81.7;97.1_39.1;101.0605_75.4;101.0959_43.6;111.0447_40.9;111.0805_999.0;112.0831_52.7;125.0593_42.7;125.0963_118.1;127.1128_37.2;129.0544_48.1;129.0901_99.9;139.0758_236.1;143.0704_57.2;143.1061_136.2;157.0857_218.0;171.1015_51.8;189.1117_118.1 23 48 617 617_CNP0220022 0.7399211376729767 0.9373879523114864 InChI=1S/C10H18O4/c1-3-8(7-12)9(4-5-11)6-10(13)14-2/h3,9,11-12H,4-7H2,1-2H3 348.0;808.0;696.0;696.0;348.0;348.0;908.0;348.0;796.0;448.0;696.0;896.0;908.0;708.0;696.0;708.0;708.0;808.0;960.0 2 55.0545:[C]([C])=[C][C];97.0651:[C]([C])=C([C][O])[C][C];101.0605:[C]([C])[C]C(=O)O[C];101.0959:[C]([C])=C([C][O])[C][C];111.0447:[C][C][C][C]C(=O)O[C];111.0805:[C]([C])=C([C][O])[C][C][C];112.0831:[C]([C])=C([C][O])[C]([C])[C];125.0593:[C]([C])=C([C][O])[C][C][C]=O;125.0963:[C]([C])=C([C][O])[C]([C][C])[C];127.1128:[C]([C])=C([C][O])[C]([C][C])[C];129.0544:[C]([C][O])[C][C]C(=O)O[C];129.0901:[C]([C])=C([C][O])[C][C][C][O];139.0758:[C]([C])=[C][C]([C])[C]C(=O)O[C];143.0704:C(=[C])([C][O])[C][C]C(=O)O[C];143.1061:[C]([C])=C([C][O])[C]([C][C][O])[C];157.0857:[C]([C])=C([C][O])[C][C]C(=O)O[C];170.0613:[C]([C][C]([C]C(=O)[O])C(=[C])[C][O])[O];171.1015:[C]([C])=C([C][O])[C]([C])[C]C(=O)O[C];189.1117:[C]([C][C]([C]C(=O)O[C])C(=[C])[C][O])[O] 202.120509056 CNP0350766 C10H18O4 55.0545:[C4H5+H]+H+;97.0651:[C6H10O-H]+;101.0605:[C5H8O2]+H+;101.0959:[C6H10O+2H]+H+;111.0447:[C6H9O2-2H]+;111.0805:[C7H11O]+;112.0831:[C7H12O]+;125.0593:[C7H9O2]+;125.0963:[C8H13O]+;127.1128:[C8H13O+H]+H+;129.0544:[C6H9O3]+;129.0901:[C7H13O2]+;139.0758:[C8H10O2]+H+;143.0704:[C7H10O3]+H+;143.1061:[C8H15O2]+;157.0857:[C8H13O3]+;170.0613:[C8H12O4-2H]+;171.1015:[C9H14O3]+H+;189.1117:[C9H15O4+H]+H+ UHFFFAOYSA SQTYTHDMMRNHEH 483.3178364363383 55.0545_190.7;97.0651_81.7;101.0605_75.4;101.0959_43.6;111.0447_40.9;111.0805_999.0;112.0831_52.7;125.0593_42.7;125.0963_118.1;127.1128_37.2;129.0544_48.1;129.0901_99.9;139.0758_236.1;143.0704_57.2;143.1061_136.2;157.0857_218.0;170.0613_54.5;171.1015_51.8;189.1117_118.1 19 48 617 617_CNP0350766 0.4661995739800395 0.935138081611056 InChI=1S/C10H18O4/c1-7(2)8(10(12)14-4)5-6-9(11)13-3/h7-8H,5-6H2,1-4H3 348.0;796.0;720.0;796.0;1091.0;348.0;796.0;720.0;908.0;896.0;360.0;708.0;448.0;696.0;1191.0;708.0;708.0;1291.0;1091.0;808.0 2 55.0545:[C]([C])([C])[C];69.0703:[C]([C])([C])[C][C];83.0855:[C][C][C][C]([C])[C];95.0501:[C]([C])([C])[C]([C])[C]=O;97.0651:[C]([C])([C])[C]([C])[C]=O;101.0605:[C]([C])[C]C(=O)O[C];101.0959:[C]([C])([C])[C][C]O[C];111.0805:[C][C][C]([C]([C])[C])[C]=O;112.0831:[C][C][C]([C]([C])[C])[C]=O;125.0963:[C][C][C]([C]([C])[C])[C]O[C];127.1128:[C][C][C]([C]([C])[C])[C]O[C];129.0544:[C]([C][C]C(=O)O[C])[C]=O;129.0901:[C]([C])([C])[C]([C])C(=O)O[C];139.0758:[C]([C][C]([C]([C])[C])[C]=O)[C]=O;143.0704:[C]([C][C]C(=O)O[C])[C]O[C];143.1061:[C][C][C]([C]([C])[C])C(=O)O[C];157.0857:[C]([C][C]([C]([C])[C])C(=O)[O])[C]=O;170.0613:[C]([C][C]([C])C(=O)O[C])C(=O)O[C];171.1015:[C]([C][C]([C]([C])[C])C(=O)O[C])[C]=O;189.1117:[C]([C][C]([C][C])C(=O)O[C])C(=O)O[C] 202.120509056 CNP0200197 C10H18O4 55.0545:[C4H8-H]+;69.0703:[C5H10-H]+;83.0855:[C6H12-H]+;95.0501:[C6H9O-2H]+;97.0651:[C6H9O]+;101.0605:[C5H8O2]+H+;101.0959:[C6H11O+H]+H+;111.0805:[C7H11O]+;112.0831:[C7H11O]+H+;125.0963:[C8H15O-2H]+;127.1128:[C8H15O]+;129.0544:[C6H7O3+H]+H+;129.0901:[C7H13O2]+;139.0758:[C8H10O2]+H+;143.0704:[C7H11O3]+;143.1061:[C8H15O2]+;157.0857:[C8H12O3]+H+;170.0613:[C8H12O4-2H]+;171.1015:[C9H14O3]+H+;189.1117:[C9H15O4+H]+H+ UHFFFAOYSA KUWCMTGRPBPXDC 482.1578016433668 55.0545_190.7;69.0703_127.1;83.0855_999.0;95.0501_56.3;97.0651_81.7;101.0605_75.4;101.0959_43.6;111.0805_999.0;112.0831_52.7;125.0963_118.1;127.1128_37.2;129.0544_48.1;129.0901_99.9;139.0758_236.1;143.0704_57.2;143.1061_136.2;157.0857_218.0;170.0613_54.5;171.1015_51.8;189.1117_118.1 20 48 617 617_CNP0200197 0.6723279971821047 0.935128023130336 InChI=1S/C10H18O4/c1-6(11)5-8-3-4-9(14-8)7(2)10(12)13/h6-9,11H,3-5H2,1-2H3,(H,12,13) 348.0;1056.0;708.0;1156.0;1056.0;348.0;796.0;1068.0;348.0;896.0;896.0;808.0;696.0;448.0;708.0;708.0;1168.0;696.0;708.0;708.0;696.0 2 55.0545:[C][C][C][C];67.0532:[C]([C])[C][C][C];69.0703:[C]([C])[C][C][C];83.0855:[C][C][C][C][C][C];95.0501:[C]1[C][C]O[C]1[C][C];97.0651:[C]1[C][C]O[C]1[C][C];101.0605:[C]([C])([C][C])C(=O)[O];101.0959:[C][C][C][C][C]([C])[O];111.0447:[C]([C])[C]([C]([C])[C]=O)[O];111.0805:[C]1[C][C]([C])O[C]1[C][C];112.0831:[C]1[C][C]([C][C][C])O[C]1;125.0593:[C]1[C][C]O[C]1[C]([C])[C]=O;129.0544:[C]1[C][C]O[C]1[C]C(=O)[O];129.0901:[C]1[C][C]([C][C]([C])[O])O[C]1;139.0758:[C]1[C][C]([C])O[C]1[C]([C])[C]=O;143.0704:[C]1[C][C]O[C]1[C]([C])C(=O)[O];143.1061:[C]1[C][C]([C][C][O])O[C]1[C][C];157.0857:[C]1[C][C]([C])O[C]1[C]([C])C(=O)[O];170.0613:[C]1[C][C]([C][C][O])O[C]1[C]C(=O)[O];171.1015:[C]1[C][C]([C][C])O[C]1[C]([C])C(=O)[O];189.1117:[C]1[C][C]([C][C][O])O[C]1[C]([C])C(=O)[O] 202.120509056 CNP0353648 C10H18O4 55.0545:[C4H7]+;67.0532:[C5H8-H]+;69.0703:[C5H8]+H+;83.0855:[C6H10]+H+;95.0501:[C6H9O-2H]+;97.0651:[C6H9O]+;101.0605:[C5H8O2]+H+;101.0959:[C6H12O]+H+;111.0447:[C6H8O2-H]+;111.0805:[C7H10O]+H+;112.0831:[C7H11O]+H+;125.0593:[C7H9O2]+;129.0544:[C6H8O3]+H+;129.0901:[C7H13O2]+;139.0758:[C8H10O2]+H+;143.0704:[C7H11O3]+;143.1061:[C8H13O2+H]+H+;157.0857:[C8H13O3]+;170.0613:[C8H12O4-2H]+;171.1015:[C9H13O3+H]+H+;189.1117:[C9H15O4+H]+H+ UHFFFAOYSA IVOODSRSVJPWLY 482.152615484181 55.0545_190.7;67.0532_44.5;69.0703_127.1;83.0855_999.0;95.0501_56.3;97.0651_81.7;101.0605_75.4;101.0959_43.6;111.0447_40.9;111.0805_999.0;112.0831_52.7;125.0593_42.7;129.0544_48.1;129.0901_99.9;139.0758_236.1;143.0704_57.2;143.1061_136.2;157.0857_218.0;170.0613_54.5;171.1015_51.8;189.1117_118.1 21 48 617 617_CNP0353648 0.5569901445610751 0.9341012415735346 InChI=1S/C10H18O4/c1-8(11)6-7-9(12)4-2-3-5-10(13)14/h2,4,8-9,11-12H,3,5-7H2,1H3,(H,13,14) 348.0;708.0;708.0;348.0;908.0;348.0;348.0;896.0;808.0;696.0;448.0;448.0;896.0;708.0;696.0;708.0;708.0;708.0;808.0;348.0 2 55.0545:[C][C][C][C];79.0213:[C]([C]=[C])[C][C]=O;95.0501:[C]([C]=[C][C]([C])[O])[C];97.0651:[C]([C]=[C][C]([C])[O])[C];101.0605:[C]([C]=[C])[C]C(=O)[O];101.0959:[C][C]=[C][C]([C][C])[O];111.0447:[C]([C]=[C][C])[C]C(=O)[O];111.0805:[C]([C]=[C][C]([C][C])[O])[C];112.0831:[C](=[C])[C]([C][C][C][C])[O];125.0593:[C]([C]=[C][C][C])[C]C(=O)[O];125.0963:[C][C]=[C][C]([C][C][C][C])[O];127.1128:[C][C]=[C][C]([C][C][C][C])[O];129.0544:[C]([C]=[C][C][O])[C]C(=O)[O];129.0901:[C](=[C])[C]([C][C][C]([C])[O])[O];139.0758:[C]([C]=[C][C][C][C])[C]C(=O)[O];143.0704:[C]([C]=[C][C]([C])[O])[C]C(=O)[O];143.1061:[C][C]=[C][C]([C][C][C]([C])[O])[O];157.0857:[C]([C]=[C][C]([C][C])[O])[C]C(=O)[O];171.1015:[C]([C]=[C][C]([C][C][C])[O])[C]C(=O)[O];189.1117:[C]([C]=[C][C]([C][C][C][O])[O])[C]C(=O)[O] 202.120509056 CNP0071825 C10H18O4 55.0545:[C4H6]+H+;79.0213:[C5H5O-2H]+;95.0501:[C6H9O-2H]+;97.0651:[C6H9O]+;101.0605:[C5H7O2+H]+H+;101.0959:[C6H10O+2H]+H+;111.0447:[C6H6O2]+H+;111.0805:[C7H10O]+H+;112.0831:[C7H11O]+H+;125.0593:[C7H9O2]+;125.0963:[C8H13O]+;127.1128:[C8H13O+H]+H+;129.0544:[C6H9O3]+;129.0901:[C7H13O2]+;139.0758:[C8H10O2]+H+;143.0704:[C7H11O3]+;143.1061:[C8H15O2]+;157.0857:[C8H13O3]+;171.1015:[C9H13O3+H]+H+;189.1117:[C9H15O4+H]+H+ UHFFFAOYSA GWMRDCNMZJBGOG 481.6232062472667 55.0545_190.7;79.0213_36.3;95.0501_56.3;97.0651_81.7;101.0605_75.4;101.0959_43.6;111.0447_40.9;111.0805_999.0;112.0831_52.7;125.0593_42.7;125.0963_118.1;127.1128_37.2;129.0544_48.1;129.0901_99.9;139.0758_236.1;143.0704_57.2;143.1061_136.2;157.0857_218.0;171.1015_51.8;189.1117_118.1 20 48 617 617_CNP0071825 0.4193201135809539 0.8896800749228378 InChI=1S/C10H18O4/c1-8(7-10(12)14-3)5-4-6-9(11)13-2/h8H,4-7H2,1-3H3 348.0;796.0;720.0;796.0;348.0;796.0;720.0;908.0;908.0;360.0;708.0;448.0;348.0;1191.0;708.0;708.0;1291.0;1091.0 2 55.0545:[C]([C])([C])[C];69.0703:[C]([C])[C]([C])[C];83.0855:[C]([C][C])[C]([C])[C];95.0501:[C]([C])[C]([C])[C][C]=O;97.0651:[C]([C])[C]([C])[C][C]=O;101.0605:[C]([C])[C]C(=O)O[C];101.0959:[C]([C])([C])[C][C]O[C];111.0805:[C]([C][C])[C]([C])[C][C]=O;112.0831:[C]([C][C])[C]([C])[C][C]=O;125.0963:[C]([C][C])[C]([C])[C][C]O[C];127.1128:[C]([C][C])[C]([C])[C][C]O[C];129.0901:[C]([C])[C]([C])[C]C(=O)O[C];139.0758:[C]([C][C][C]=O)[C]([C])[C][C]=O;143.1061:[C]([C][C])[C]([C])[C]C(=O)O[C];157.0857:[C]([C][C][C]=O)[C]([C])[C]C(=O)[O];170.0613:[C]([C][C]C(=O)[O])[C][C]C(=O)O[C];171.1015:[C]([C][C][C]=O)[C]([C])[C]C(=O)O[C];189.1117:[C]([C][C]C(=O)O[C])[C][C]C(=O)O[C] 202.120509056 CNP0190063 C10H18O4 55.0545:[C4H8-H]+;69.0703:[C5H10-H]+;83.0855:[C6H12-H]+;95.0501:[C6H9O-2H]+;97.0651:[C6H9O]+;101.0605:[C5H9O2]+;101.0959:[C6H11O+H]+H+;111.0805:[C7H11O]+;112.0831:[C7H11O]+H+;125.0963:[C8H15O-2H]+;127.1128:[C8H15O]+;129.0901:[C7H13O2]+;139.0758:[C8H10O2]+H+;143.1061:[C8H15O2]+;157.0857:[C8H12O3]+H+;170.0613:[C8H12O4-2H]+;171.1015:[C9H14O3]+H+;189.1117:[C9H15O4+H]+H+ UHFFFAOYSA HJRDWNWLAOQATD 458.7196238994763 55.0545_190.7;69.0703_127.1;83.0855_999.0;95.0501_56.3;97.0651_81.7;101.0605_75.4;101.0959_43.6;111.0805_999.0;112.0831_52.7;125.0963_118.1;127.1128_37.2;129.0901_99.9;139.0758_236.1;143.1061_136.2;157.0857_218.0;170.0613_54.5;171.1015_51.8;189.1117_118.1 18 48 617 617_CNP0190063 0.9600239535839041 0.888032650074554 InChI=1S/C10H18O4/c1-13-9(11)7-5-3-4-6-8-10(12)14-2/h3-8H2,1-2H3 348.0;796.0;720.0;796.0;348.0;796.0;720.0;908.0;920.0;360.0;708.0;460.0;348.0;1191.0;708.0;708.0;1291.0;1091.0 2 55.0545:[C]([C])[C][C];69.0703:[C]([C][C])[C][C];83.0855:[C]([C][C][C])[C][C];95.0501:[C]([C][C])[C][C][C]=O;97.0651:[C]([C][C])[C][C][C]=O;101.0605:[C]([C])[C]C(=O)O[C];101.0959:[C]([C])[C][C][C]O[C];111.0805:[C]([C][C][C])[C][C][C]=O;112.0831:[C]([C][C][C])[C][C][C]=O;125.0963:[C]([C][C][C])[C][C][C]O[C];127.1128:[C]([C][C][C])[C][C][C]O[C];129.0901:[C]([C][C])[C][C]C(=O)O[C];139.0758:[C]([C][C][C][C]=O)[C][C][C]=O;143.1061:[C]([C][C][C])[C][C]C(=O)O[C];157.0857:[C]([C][C][C][C]=O)[C][C]C(=O)[O];170.0613:[C]([C][C][C]C(=O)[O])[C][C]C(=O)[O];171.1015:[C]([C][C][C][C]=O)[C][C]C(=O)O[C];189.1117:[C]([C][C][C]C(=O)[O])[C][C]C(=O)O[C] 202.120509056 CNP0371182 C10H18O4 55.0545:[C4H8-H]+;69.0703:[C5H10-H]+;83.0855:[C6H12-H]+;95.0501:[C6H9O-2H]+;97.0651:[C6H9O]+;101.0605:[C5H9O2]+;101.0959:[C6H11O+H]+H+;111.0805:[C7H11O]+;112.0831:[C7H11O]+H+;125.0963:[C8H15O-2H]+;127.1128:[C8H15O]+;129.0901:[C7H13O2]+;139.0758:[C8H10O2]+H+;143.1061:[C8H15O2]+;157.0857:[C8H12O3]+H+;170.0613:[C8H12O4-2H]+;171.1015:[C9H14O3]+H+;189.1117:[C9H15O4+H]+H+ UHFFFAOYSA LNLCRJXCNQABMV 457.8702105787689 55.0545_190.7;69.0703_127.1;83.0855_999.0;95.0501_56.3;97.0651_81.7;101.0605_75.4;101.0959_43.6;111.0805_999.0;112.0831_52.7;125.0963_118.1;127.1128_37.2;129.0901_99.9;139.0758_236.1;143.1061_136.2;157.0857_218.0;170.0613_54.5;171.1015_51.8;189.1117_118.1 18 48 617 617_CNP0371182 1.0 0.8848041576803443 InChI=1S/C10H18O4/c1-3-7(11)9-5-4-8(14-9)6(2)10(12)13/h6-9,11H,3-5H2,1-2H3,(H,12,13) 348.0;1056.0;896.0;1156.0;1056.0;348.0;796.0;1068.0;808.0;896.0;796.0;808.0;696.0;448.0;696.0;708.0;1168.0;708.0;708.0;708.0;696.0 2 55.0545:[C]([C])[C][C];67.0532:[C][C][C][C][C];69.0703:[C][C][C][C][C];83.0855:[C]([C])[C][C][C][C];95.0501:[C]1[C][C]([C][C])O[C]1;97.0651:[C]1[C][C]([C][C])O[C]1;101.0605:[C]1[C][C]O[C]1[C][O];101.0959:[C]([C])[C]([C][C][C])[O];111.0447:[C][C][C]([C]([C])[C]=O)[O];111.0805:[C]([C])[C][C]1[C][C][C]O1;112.0831:[C]([C])[C][C]1[C][C][C]O1;125.0593:[C]1[C][C]([C]([C])[C]=O)O[C]1;129.0544:[C]1[C][C]([C]C(=O)[O])O[C]1;129.0901:[C]([C])[C]([C]1[C][C][C]O1)[O];139.0758:[C]1[C][C]([C][C])O[C]1[C]([C])[O];143.0704:[C]1[C][C]([C]([C])C(=O)[O])O[C]1;143.1061:[C]1[C][C]([C][C])O[C]1[C]([C])[O];157.0857:[C]1[C][C]([C]([C])C(=O)[O])O[C]1[C];170.0613:[C]1[C][C]([C]C(=O)[O])O[C]1[C]([C])[O];171.1015:[C]1[C][C]([C]([C])C(=O)[O])O[C]1[C][C];189.1117:[C]1[C][C]([C]([C])C(=O)[O])O[C]1[C]([C])[O] 202.120509056 CNP0326888 C10H18O4 55.0545:[C4H6]+H+;67.0532:[C5H8-H]+;69.0703:[C5H8]+H+;83.0855:[C6H10]+H+;95.0501:[C6H8O-H]+;97.0651:[C6H8O]+H+;101.0605:[C5H8O2]+H+;101.0959:[C6H12O]+H+;111.0447:[C6H8O2-H]+;111.0805:[C7H11O]+;112.0831:[C7H11O]+H+;125.0593:[C7H8O2]+H+;129.0544:[C6H8O3]+H+;129.0901:[C7H13O2]+;139.0758:[C8H13O2-2H]+;143.0704:[C7H11O3]+;143.1061:[C8H13O2+H]+H+;157.0857:[C8H11O3+H]+H+;170.0613:[C8H12O4-2H]+;171.1015:[C9H13O3+H]+H+;189.1117:[C9H15O4+H]+H+ UHFFFAOYSA WWQVFBOISMXNEW 456.2055978055058 55.0545_190.7;67.0532_44.5;69.0703_127.1;83.0855_999.0;95.0501_56.3;97.0651_81.7;101.0605_75.4;101.0959_43.6;111.0447_40.9;111.0805_999.0;112.0831_52.7;125.0593_42.7;129.0544_48.1;129.0901_99.9;139.0758_236.1;143.0704_57.2;143.1061_136.2;157.0857_218.0;170.0613_54.5;171.1015_51.8;189.1117_118.1 21 48 617 617_CNP0326888 0.5042621829012537 0.878453299462715 InChI=1S/C10H18O4/c1-6(11)5-8-3-4-9(12)7(2)10(13)14-8/h6-9,11-12H,3-5H2,1-2H3 808.0;1056.0;708.0;1156.0;1056.0;348.0;1056.0;1068.0;348.0;896.0;1168.0;796.0;1068.0;448.0;708.0;708.0;1156.0;1068.0;1068.0;708.0;696.0 2 55.0545:[C][C][C][C];67.0532:[C]([C])[C][C][C];69.0703:[C]([C])[C][C][C];83.0855:[C][C][C][C][C][C];95.0501:[C]([C])[C][C]([C])[C]=O;97.0651:[C]([C])[C][C]([C])[C]=O;101.0605:[C]([C])([C]([C])[O])[C]=O;101.0959:[C][C][C][C][C]([C])[O];111.0447:[C]([C])[C][C]([C])O[C]=O;111.0805:[C]([C][C][C][C][C])[C][O];112.0831:[C]([C][C][C][C][C])[C][O];125.0593:[C]1[C][C]OC([C]([C])[C]1)=O;129.0544:[C]1[C][C]OC([C][C]1[O])=O;129.0901:[C]([C][C][C][C]([C])[O])[C][O];139.0758:[C]1[C][C]([C])OC([C]([C])[C]1)=O;143.0704:[C]1[C][C]OC([C]([C])[C]1[O])=O;143.1061:[C]([C][C][C][C][O])[C]([C][C])[O];157.0857:[C]1[C][C]([C])OC([C]([C])[C]1[O])=O;170.0613:[C]1[C][C]([C][C][O])OC([C][C]1[O])=O;171.1015:[C][C][C]([C][C]([C])[O])OC([C][C])=O;189.1117:[C]1[C][C]([C][C][O])OC([C]([C])[C]1[O])=O 202.120509056 CNP0148281 C10H18O4 55.0545:[C4H7]+;67.0532:[C5H8-H]+;69.0703:[C5H8]+H+;83.0855:[C6H10]+H+;95.0501:[C6H8O-H]+;97.0651:[C6H8O]+H+;101.0605:[C5H8O2]+H+;101.0959:[C6H12O]+H+;111.0447:[C6H8O2-H]+;111.0805:[C7H11O]+;112.0831:[C7H11O]+H+;125.0593:[C7H9O2]+;129.0544:[C6H8O3]+H+;129.0901:[C7H14O2-H]+;139.0758:[C8H10O2]+H+;143.0704:[C7H11O3]+;143.1061:[C8H15O2]+;157.0857:[C8H13O3]+;170.0613:[C8H12O4-2H]+;171.1015:[C9H16O3-H]+;189.1117:[C9H15O4+H]+H+ UHFFFAOYSA FZPDDULMNZBINH 452.93109118773936 55.0545_190.7;67.0532_44.5;69.0703_127.1;83.0855_999.0;95.0501_56.3;97.0651_81.7;101.0605_75.4;101.0959_43.6;111.0447_40.9;111.0805_999.0;112.0831_52.7;125.0593_42.7;129.0544_48.1;129.0901_99.9;139.0758_236.1;143.0704_57.2;143.1061_136.2;157.0857_218.0;170.0613_54.5;171.1015_51.8;189.1117_118.1 21 48 617 617_CNP0148281 0.5572980458514905 0.8757416804449919 InChI=1S/C10H18O4/c11-8-4-2-1-3-5-9(12)6-7-10(13)14/h6-7,9,11-12H,1-5,8H2,(H,13,14) 1191.0;696.0;708.0;908.0;708.0;348.0;712.0;708.0;348.0;896.0;348.0;696.0;1191.0;348.0;708.0;696.0;696.0;708.0;696.0;896.0;348.0 2 55.0545:[C]([C][C])[C];67.0532:[C]([C][C])[C][C];69.0703:[C]([C][C])[C][C];83.0855:[C]([C][C][C])[C][C];95.0501:[C]([C])[C][C]([C]=[C])[O];97.0651:[C]([C])[C][C]([C]=[C])[O];101.0605:[C](=[C][C]([C])[O])[C][O];101.0959:[C]([C][C][C])[C][C][O];111.0447:[C]([C])[C][C]=[C]C(=O)[O];111.0805:[C][C][C][C][C]([C]=[C])[O];112.0831:[C][C][C][C][C]([C]=[C])[O];125.0593:[C]([C])[C][C][C]=[C]C(=O)[O];125.0963:[C]([C][C][C][C]([C]=[C])[O])[C];127.1128:[C]([C][C][C][C]([C]=[C])[O])[C];129.0544:[C]([C])[C]([C]=[C]C(=O)[O])[O];129.0901:[C]([C])[C][C]([C]=[C][C][O])[O];139.0758:[C][C][C][C][C][C]=[C]C(=O)[O];143.0704:[C]([C])[C][C]([C]=[C]C(=O)[O])[O];143.1061:[C]([C][C][C][C]([C])[O])[C][C][O];157.0857:[C][C][C][C][C]([C]=[C]C(=O)[O])[O];171.1015:[C]([C][C][C][C]([C]=[C]C(=O)[O])[O])[C] 202.120509056 CNP0251669 C10H18O4 55.0545:[C4H7]+;67.0532:[C5H9-2H]+;69.0703:[C5H9]+;83.0855:[C6H11]+;95.0501:[C6H9O-2H]+;97.0651:[C6H9O]+;101.0605:[C5H7O2+H]+H+;101.0959:[C6H13O]+;111.0447:[C6H7O2]+;111.0805:[C7H11O]+;112.0831:[C7H11O]+H+;125.0593:[C7H9O2]+;125.0963:[C8H12O]+H+;127.1128:[C8H12O+2H]+H+;129.0544:[C6H9O3]+;129.0901:[C7H11O2+H]+H+;139.0758:[C8H11O2]+;143.0704:[C7H11O3]+;143.1061:[C8H16O2-H]+;157.0857:[C8H13O3]+;171.1015:[C9H14O3]+H+ UHFFFAOYSA OAKQXDBQNMCTKD 451.5329786627663 55.0545_190.7;67.0532_44.5;69.0703_127.1;83.0855_999.0;95.0501_56.3;97.0651_81.7;101.0605_75.4;101.0959_43.6;111.0447_40.9;111.0805_999.0;112.0831_52.7;125.0593_42.7;125.0963_118.1;127.1128_37.2;129.0544_48.1;129.0901_99.9;139.0758_236.1;143.0704_57.2;143.1061_136.2;157.0857_218.0;171.1015_51.8 21 48 617 617_CNP0251669 0.41472906721978775 0.8521803562279676 InChI=1S/C10H18O4/c1-5(2)8-7(12)3-6(4-11)9(13)10(8)14/h3,5,7-14H,4H2,1-2H3 960.0;796.0;1244.0;1056.0;1056.0;808.0;696.0;1420.0;796.0;896.0;1256.0;348.0;1056.0;448.0;1044.0;1060.0;1044.0;1044.0;1244.0;1056.0;1256.0;696.0 2 55.0545:[C]([C])([C])[C];67.0532:[C]([C])([C])[C][C];69.0703:[C]([C])([C])[C][C];83.0855:[C]([C])([C])[C][C][C];95.0501:[C]([C])([C])[C]([C])[C][O];97.0651:[C]([C])([C])[C]([C])[C][O];101.0605:[C]([C])[C]([C][O])[C][O];101.0959:[C]([C])([C])[C][C]([C])[O];111.0805:[C]([C])([C])[C][C]([C]=[C])[O];112.0831:[C]([C])([C])[C][C]([C]=[C])[O];125.0593:[C]([C])[C][C]([C]=[C][C][O])[O];125.0963:[C]([C])([C])[C][C]([C]=[C][C])[O];127.1128:[C]([C])([C])[C][C]([C]=[C][C])[O];129.0544:[C]1=[C][C]([C][C]([C]1[O])[O])[O];129.0901:[C]([C])([C])[C]([C]([C])[O])[C][O];139.0758:[C]([C])([C])[C][C]([C]([C]=[C])[O])[O];143.0704:C1(=[C][C]([C][C]([C]1[O])[O])[O])[C];143.1061:[C]([C])([C])[C][C]([C]=[C][C][O])[O];157.0857:[C]([C])[C]1[C]([C]=[C][C]([C]1[O])[O])[O];170.0613:C1(=[C][C]([C]([C])[C]([C]1[O])[O])[O])[C][O];171.1015:[C]([C])([C])[C]1[C]([C]=[C][C]([C]1[O])[O])[O];189.1117:[C]([C])[C]1[C]([C]=C([C][O])[C]([C]1[O])[O])[O] 202.120509056 CNP0147258 C10H18O4 55.0545:[C4H8-H]+;67.0532:[C5H6]+H+;69.0703:[C5H8]+H+;83.0855:[C6H9+H]+H+;95.0501:[C6H9O-2H]+;97.0651:[C6H9O]+;101.0605:[C5H9O2]+;101.0959:[C6H11O+H]+H+;111.0805:[C7H11O]+;112.0831:[C7H11O]+H+;125.0593:[C7H11O2-2H]+;125.0963:[C8H12O]+H+;127.1128:[C8H12O+2H]+H+;129.0544:[C6H8O3]+H+;129.0901:[C7H13O2]+;139.0758:[C8H13O2-2H]+;143.0704:[C7H9O3+H]+H+;143.1061:[C8H14O2]+H+;157.0857:[C8H11O3+H]+H+;170.0613:[C8H12O4-2H]+;171.1015:[C9H14O3]+H+;189.1117:[C9H15O4+H]+H+ UHFFFAOYSA WJFMGTPPWYRFKM 439.3847446086942 55.0545_190.7;67.0532_44.5;69.0703_127.1;83.0855_999.0;95.0501_56.3;97.0651_81.7;101.0605_75.4;101.0959_43.6;111.0805_999.0;112.0831_52.7;125.0593_42.7;125.0963_118.1;127.1128_37.2;129.0544_48.1;129.0901_99.9;139.0758_236.1;143.0704_57.2;143.1061_136.2;157.0857_218.0;170.0613_54.5;171.1015_51.8;189.1117_118.1 22 48 617 617_CNP0147258 0.3935505777687181 0.8224874994775819 InChI=1S/C10H18O4/c1-7(11)2-3-8(12)6-9-4-5-10(13)14-9/h7-9,11-12H,2-6H2,1H3 808.0;708.0;708.0;348.0;808.0;348.0;808.0;908.0;448.0;448.0;808.0;708.0;1168.0;1068.0;708.0;1168.0;1068.0;348.0 2 55.0545:[C][C][C][C];97.0651:[C]([C][C][C])[C]([C])[O];101.0605:[C]1[C][C]([C])OC1=O;101.0959:[C]([C][C][C])[C]([C])[O];111.0447:[C]1[C][C]([C][C])OC1=O;111.0805:[C]([C][C][C])[C]([C][C])[O];112.0831:[C]([C][C][C])[C]([C][C])[O];125.0593:[C]1[C][C]([C][C][C])OC1=O;125.0963:[C]([C][C][C])[C]([C][C][C])[O];127.1128:[C]([C][C][C])[C]([C][C][C])[O];129.0544:[C]1[C][C]([C][C][O])OC1=O;129.0901:[C]([C][C]([C])[O])[C]([C][C])[O];139.0758:[C]([C])[C][C][C]1[C][C]C(=O)O1;143.0704:[C]1[C][C]([C][C]([C])[O])OC1=O;143.1061:[C]([C][C]([C])[O])[C]([C][C][C])[O];157.0857:[C]([C])[C]([C][C]1[C][C]C(=O)O1)[O];171.1015:[C]([C][C])[C]([C][C]1[C][C]C(=O)O1)[O];189.1117:[C]([C][C][O])[C]([C][C]1[C][C]C(=O)O1)[O] 202.120509056 CNP0347417 C10H18O4 55.0545:[C4H7]+;97.0651:[C6H11O-2H]+;101.0605:[C5H7O2+H]+H+;101.0959:[C6H11O+H]+H+;111.0447:[C6H7O2]+;111.0805:[C7H12O-H]+;112.0831:[C7H12O]+;125.0593:[C7H9O2]+;125.0963:[C8H14O-H]+;127.1128:[C8H14O]+H+;129.0544:[C6H9O3]+;129.0901:[C7H14O2-H]+;139.0758:[C8H10O2]+H+;143.0704:[C7H11O3]+;143.1061:[C8H16O2-H]+;157.0857:[C8H13O3]+;171.1015:[C9H13O3+H]+H+;189.1117:[C9H15O4+H]+H+ UHFFFAOYSA STXXJRAORSDCEP 424.07508840197374 55.0545_190.7;97.0651_81.7;101.0605_75.4;101.0959_43.6;111.0447_40.9;111.0805_999.0;112.0831_52.7;125.0593_42.7;125.0963_118.1;127.1128_37.2;129.0544_48.1;129.0901_99.9;139.0758_236.1;143.0704_57.2;143.1061_136.2;157.0857_218.0;171.1015_51.8;189.1117_118.1 18 48 617 617_CNP0347417 0.5607126087855087 0.8141887884978869 InChI=1S/C10H18O4/c1-7(11)5-8(12)6-9-3-2-4-10(13)14-9/h7-9,11-12H,2-6H2,1H3 808.0;1056.0;708.0;1256.0;1056.0;348.0;808.0;348.0;1268.0;808.0;1068.0;448.0;448.0;1156.0;1168.0;1068.0;708.0;1168.0;1068.0;1044.0 2 55.0545:[C]([C][C])[C];67.0532:[C]([C][C])[C][C];69.0703:[C]([C][C])[C][C];95.0501:[C]([C][C][C]=O)[C][C];97.0651:[C]([C][C][C]=O)[C][C];101.0605:[C]1[C][C]C(=O)O[C]1;101.0959:[C]([C][C])[C][C][C][O];111.0805:[C]([C])[C][C]([C][C][C])[O];112.0831:[C]([C])[C][C]([C][C][C])[O];125.0593:[C]1[C][C]C(=O)O[C]1[C][C];125.0963:[C]([C])[C][C][C]([C][C][C])[O];127.1128:[C]([C])[C][C][C]([C][C][C])[O];129.0544:[C]([C][C]([C])OC([C])=O)[O];129.0901:[C]([C])([C][C]([C][C][C])[O])[O];139.0758:[C]1[C][C]C(=O)O[C]1[C][C][C];143.0704:[C]1[C][C]C(=O)O[C]1[C][C][O];143.1061:[C]([C])[C][C][C]([C][C]([C])[O])[O];157.0857:[C]1[C][C]C(=O)O[C]1[C][C]([C])[O];171.1015:[C]1[C][C]C(=O)O[C]1[C][C]([C][C])[O];189.1117:[C]1[C][C]C(=O)O[C]1[C][C]([C][C][O])[O] 202.120509056 CNP0071827 C10H18O4 55.0545:[C4H7]+;67.0532:[C5H9-2H]+;69.0703:[C5H9]+;95.0501:[C6H9O-2H]+;97.0651:[C6H9O]+;101.0605:[C5H7O2+H]+H+;101.0959:[C6H11O+H]+H+;111.0805:[C7H12O-H]+;112.0831:[C7H12O]+;125.0593:[C7H9O2]+;125.0963:[C8H14O-H]+;127.1128:[C8H14O]+H+;129.0544:[C6H9O3]+;129.0901:[C7H14O2-H]+;139.0758:[C8H10O2]+H+;143.0704:[C7H11O3]+;143.1061:[C8H16O2-H]+;157.0857:[C8H13O3]+;171.1015:[C9H13O3+H]+H+;189.1117:[C9H15O4+H]+H+ UHFFFAOYSA MRFXFWDDKXBNOQ 419.7962676362212 55.0545_190.7;67.0532_44.5;69.0703_127.1;95.0501_56.3;97.0651_81.7;101.0605_75.4;101.0959_43.6;111.0805_999.0;112.0831_52.7;125.0593_42.7;125.0963_118.1;127.1128_37.2;129.0544_48.1;129.0901_99.9;139.0758_236.1;143.0704_57.2;143.1061_136.2;157.0857_218.0;171.1015_51.8;189.1117_118.1 20 48 617 617_CNP0071827 0.5547256943861926 0.8119212028998163 InChI=1S/C10H18O4/c1-2-3-4-5-7(11)10-8(12)6-9(13)14-10/h7-8,10-12H,2-6H2,1H3 808.0;796.0;1056.0;808.0;808.0;708.0;796.0;1268.0;796.0;1068.0;1256.0;448.0;1168.0;1056.0;348.0;1068.0;1068.0;1168.0;1068.0;808.0 2 55.0545:[C]([C])[C][C];83.0855:[C]([C])[C][C][C][C];93.0701:[C]([C])[C][C][C][C][C];95.0852:[C]([C])[C][C][C][C][C];97.0651:[C]([C])[C][C][C]([C])[O];97.1:[C]([C])[C][C][C][C][C];101.0605:[C]([C])[C][C]([C][O])[O];101.0959:[C]([C])[C][C][C][C][O];111.0805:[C]([C])[C][C][C][C][C][O];112.0831:[C]([C])[C][C][C][C][C][O];125.0963:[C]([C])[C][C][C][C][C][C][O];127.1128:[C]([C])[C][C][C][C][C][C][O];129.0544:[C]([C])[C]1[C]([C]C(=O)O1)[O];129.0901:[C]([C])[C][C][C][C]([C][O])[O];139.0758:[C]([C])[C][C][C][C][C]O[C]=O;143.0704:[C]([C])[C][C]1[C]([C]C(=O)O1)[O];143.1061:[C]([C])[C][C][C][C]([C][C][O])[O];157.0857:[C]([C])[C][C][C][C]([C]O[C]=O)[O];171.1015:[C]([C])[C][C][C][C]([C]OC([C])=O)[O];189.1117:[C]([C])[C][C][C]([C]1[C]([C]C(=O)O1)[O])[O] 202.120509056 CNP0232136 C10H18O4 55.0545:[C4H8-H]+;83.0855:[C6H10]+H+;93.0701:[C7H11-2H]+;95.0852:[C7H11]+;97.0651:[C6H11O-2H]+;97.1:[C7H11+H]+H+;101.0605:[C5H9O2]+;101.0959:[C6H13O]+;111.0805:[C7H11O]+;112.0831:[C7H11O]+H+;125.0963:[C8H14O-H]+;127.1128:[C8H14O]+H+;129.0544:[C6H7O3+H]+H+;129.0901:[C7H14O2-H]+;139.0758:[C8H11O2]+;143.0704:[C7H9O3+H]+H+;143.1061:[C8H16O2-H]+;157.0857:[C8H14O3-H]+;171.1015:[C9H16O3-H]+;189.1117:[C9H15O4+H]+H+ UHFFFAOYSA RNEPLBQKCJIWGX 418.6270990305321 55.0545_190.7;83.0855_999.0;93.0701_109.0;95.0852_70.8;97.0651_81.7;97.1_39.1;101.0605_75.4;101.0959_43.6;111.0805_999.0;112.0831_52.7;125.0963_118.1;127.1128_37.2;129.0544_48.1;129.0901_99.9;139.0758_236.1;143.0704_57.2;143.1061_136.2;157.0857_218.0;171.1015_51.8;189.1117_118.1 20 48 617 617_CNP0232136 0.5241161421232162 0.8087659449756311 InChI=1S/C10H18O4/c1-8(7-10(13)14)5-3-2-4-6-9(11)12/h8H,2-7H2,1H3,(H,11,12)(H,13,14) 348.0;696.0;896.0;896.0;696.0;348.0;696.0;908.0;896.0;808.0;708.0;448.0;696.0;348.0;1191.0;796.0;708.0;708.0;708.0;808.0 2 55.0545:[C]([C])([C])[C];67.0532:[C]([C])[C]([C])[C];69.0703:[C]([C])[C]([C])[C];83.0855:[C]([C])[C][C]([C])[C];95.0501:[C]([C])[C]([C])[C][C]=O;95.0852:[C]([C][C])[C][C]([C])[C];97.0651:[C]([C])[C]([C])[C][C]=O;97.1:[C]([C][C])[C][C]([C])[C];101.0605:[C]([C])([C])[C]C(=O)[O];101.0959:[C]([C])[C]([C])[C][C][O];109.1011:[C]([C][C][C])[C][C]([C])[C];111.0805:[C]([C])[C][C]([C])[C][C]=O;112.0831:[C]([C])[C][C]([C])[C][C]=O;125.0963:[C]([C][C])[C][C]([C])[C][C]=O;127.1128:[C]([C][C])[C][C]([C])[C][C]=O;129.0901:[C]([C])[C][C]([C])[C]C(=O)[O];139.0758:[C]([C][C][C])[C][C][C]C(=O)[O];143.1061:[C]([C][C])[C][C]([C])[C]C(=O)[O];171.1015:[C]([C][C][C][C]=O)[C][C][C]C(=O)[O];189.1117:[C]([C][C][C]C(=O)[O])[C][C][C]C(=O)[O] 202.120509056 CNP0139369 C10H18O4 55.0545:[C4H7]+;67.0532:[C5H9-2H]+;69.0703:[C5H9]+;83.0855:[C6H11]+;95.0501:[C6H9O-2H]+;95.0852:[C7H13-2H]+;97.0651:[C6H9O]+;97.1:[C7H13]+;101.0605:[C5H9O2]+;101.0959:[C6H11O+H]+H+;109.1011:[C8H14-H]+;111.0805:[C7H11O]+;112.0831:[C7H11O]+H+;125.0963:[C8H13O]+;127.1128:[C8H13O+H]+H+;129.0901:[C7H13O2]+;139.0758:[C8H13O2-2H]+;143.1061:[C8H15O2]+;171.1015:[C9H13O3+H]+H+;189.1117:[C9H15O4+H]+H+ UHFFFAOYSA PLOUQIGEQKCKHG 417.000245997532 55.0545_190.7;67.0532_44.5;69.0703_127.1;83.0855_999.0;95.0501_56.3;95.0852_70.8;97.0651_81.7;97.1_39.1;101.0605_75.4;101.0959_43.6;109.1011_74.5;111.0805_999.0;112.0831_52.7;125.0963_118.1;127.1128_37.2;129.0901_99.9;139.0758_236.1;143.1061_136.2;171.1015_51.8;189.1117_118.1 20 48 617 617_CNP0139369 0.6772562115865762 0.8065640448476984 InChI=1S/C10H18O4/c1-6(11)5-8(12)3-4-9-7(2)10(13)14-9/h6-9,11-12H,3-5H2,1-2H3 808.0;1056.0;708.0;1256.0;1056.0;348.0;1056.0;348.0;896.0;1268.0;808.0;908.0;448.0;448.0;808.0;1168.0;1068.0;708.0;696.0 2 55.0545:[C]([C])[C][C];67.0532:[C]([C])[C][C][C];69.0703:[C]([C])[C][C][C];95.0501:[C]([C])[C][C]([C])[C]=O;97.0651:[C][C][C]([C][C][C])[O];101.0605:[C]1([C])[C]([C])OC1=O;101.0959:[C][C][C]([C][C][C])[O];111.0805:[C]([C][C]([C][C][C])[O])[C];112.0831:[C]([C][C]([C][C][C])[O])[C];125.0593:[C]([C][C])[C]1[C]([C])C(=O)O1;129.0544:[C]([C][C][O])[C]1[C]C(=O)O1;129.0901:[C]([C][C]([C][C]([C])[O])[O])[C];139.0758:[C]([C][C][C])[C]1[C]([C])C(=O)O1;143.0704:[C]([C][C][O])[C]1[C]([C])C(=O)O1;143.1061:[C]([C][C]([C][C][O])[O])[C][C][C];157.0857:[C]([C][C]([C])[O])[C]1[C]([C])C(=O)O1;170.0613:[C]([C][C]([C][C][O])[O])[C]1[C]C(=O)O1;171.1015:[C]([C][C]([C][C])[O])[C]1[C]([C])C(=O)O1;189.1117:[C]([C][C]([C][C][O])[O])[C]1[C]([C])C(=O)O1 202.120509056 CNP0121525 C10H18O4 55.0545:[C4H7]+;67.0532:[C5H9-2H]+;69.0703:[C5H9]+;95.0501:[C6H9O-2H]+;97.0651:[C6H11O-2H]+;101.0605:[C5H7O2+H]+H+;101.0959:[C6H11O+H]+H+;111.0805:[C7H12O-H]+;112.0831:[C7H12O]+;125.0593:[C7H8O2]+H+;129.0544:[C6H8O3]+H+;129.0901:[C7H14O2-H]+;139.0758:[C8H10O2]+H+;143.0704:[C7H11O3]+;143.1061:[C8H15O2]+;157.0857:[C8H13O3]+;170.0613:[C8H12O4-2H]+;171.1015:[C9H13O3+H]+H+;189.1117:[C9H15O4+H]+H+ UHFFFAOYSA JJZVXCYJOAIQSX 415.8649448628661 55.0545_190.7;67.0532_44.5;69.0703_127.1;95.0501_56.3;97.0651_81.7;101.0605_75.4;101.0959_43.6;111.0805_999.0;112.0831_52.7;125.0593_42.7;129.0544_48.1;129.0901_99.9;139.0758_236.1;143.0704_57.2;143.1061_136.2;157.0857_218.0;170.0613_54.5;171.1015_51.8;189.1117_118.1 19 48 617 617_CNP0121525 0.5731444195868622 0.8026305692885228 InChI=1S/C10H18O4/c1-6-5-8(11)3-4-9(12)7(2)10(13)14-6/h6-9,11-12H,3-5H2,1-2H3 796.0;1056.0;1056.0;1156.0;1056.0;796.0;1056.0;1068.0;796.0;896.0;1168.0;796.0;1056.0;448.0;696.0;708.0;1156.0;1068.0;1056.0;1056.0;796.0 2 55.0545:[C]([C])[C][C];67.0532:[C]([C])[C][C][C];69.0703:[C]([C])[C][C][C];83.0855:[C][C][C][C][C][C];95.0501:[C]([C])[C][C]([C])[C]=O;97.0651:[C]([C][C])[C]([C][C])[O];101.0605:[C]([C])OC([C][C])=O;101.0959:[C][C][C]([C][C][C])[O];111.0447:[C]([C])([C][C][C])O[C]=O;111.0805:[C]([C][C][C][C][C])[C][O];112.0831:[C]([C][C][C])[C]([C][C])[O];125.0593:[C]([C])([C][C])OC([C][C])=O;129.0544:[C]([C])([C][C]([C])[O])O[C]=O;129.0901:[C]([C][C]([C])[O])[C]([C][C])[O];139.0758:[C]([C])([C])OC([C]([C])[C][C])=O;143.0704:[C]([C])OC([C]([C])[C]([C])[O])=O;143.1061:[C]([C][C]([C][C])[O])[C]([C][C])[O];157.0857:[C]([C])([C])OC([C]([C])[C]([C])[O])=O;170.0613:[C]1[C][C]([C][C]OC([C][C]1[O])=O)[O];171.1015:[C]([C])[C]([C]([C])C(=O)O[C]([C])[C])[O];189.1117:[C]1[C][C]([C][C]OC([C]([C])[C]1[O])=O)[O] 202.120509056 CNP0435046 C10H18O4 55.0545:[C4H6]+H+;67.0532:[C5H8-H]+;69.0703:[C5H8]+H+;83.0855:[C6H10]+H+;95.0501:[C6H8O-H]+;97.0651:[C6H9O]+;101.0605:[C5H8O2]+H+;101.0959:[C6H12O]+H+;111.0447:[C6H8O2-H]+;111.0805:[C7H11O]+;112.0831:[C7H12O]+;125.0593:[C7H9O2]+;129.0544:[C6H10O3-H]+;129.0901:[C7H14O2-H]+;139.0758:[C8H11O2]+;143.0704:[C7H12O3-H]+;143.1061:[C8H15O2]+;157.0857:[C8H14O3-H]+;170.0613:[C8H12O4-2H]+;171.1015:[C9H16O3-H]+;189.1117:[C9H15O4+H]+H+ UHFFFAOYSA VPRMPOJFBSMYQJ 413.836842312318 55.0545_190.7;67.0532_44.5;69.0703_127.1;83.0855_999.0;95.0501_56.3;97.0651_81.7;101.0605_75.4;101.0959_43.6;111.0447_40.9;111.0805_999.0;112.0831_52.7;125.0593_42.7;129.0544_48.1;129.0901_99.9;139.0758_236.1;143.0704_57.2;143.1061_136.2;157.0857_218.0;170.0613_54.5;171.1015_51.8;189.1117_118.1 21 48 617 617_CNP0435046 0.5690835902431686 0.7784916940570716 InChI=1S/C10H18O4/c1-5-6-3-8(11)10(2,13)7(6)4-14-9(5)12/h5-9,11-13H,3-4H2,1-2H3 696.0;1044.0;1056.0;808.0;696.0;796.0;896.0;1156.0;796.0;1056.0;448.0;1044.0;1592.0;1244.0;1056.0;1156.0;1068.0;1056.0;1256.0;1056.0 2 55.0545:[C]([C])[C][C];95.0501:[C]1([C])[C][C][C]O[C]1;97.0651:[C]1([C])[C][C][C]O[C]1;101.0605:[C]([C])(C([C])([C])[O])[O];101.0959:[C]([C])[C]([C][C][O])[C];111.0447:[C]1([C])[C][C]([O])O[C][C]1;111.0805:[C]1([C])[C]([C])[C][C]O[C]1;112.0831:[C]1([C])[C]([C])[C][C]O[C]1;125.0593:[C]1[C][C]C([C])([C]1[C][O])[O];125.0963:[C]([C])[C]1[C][C]C([C])([C]1)[O];127.1128:[C]([C])[C]1[C][C]C([C])([C]1)[O];129.0544:[C]1[C][C]([C]([C]1[C][O])[O])[O];129.0901:[C]1([C])[C]([C])[C][C]O[C]1[O];139.0758:[C]1([C])[C][C]([C]O[C]1)[C]([C])[O];143.0704:[C]1[C][C](C([C])([C]1[C][O])[O])[O];143.1061:[C]([C])[C]1[C][C](C([C])([C]1)[O])[O];157.0857:[C]1([C])[C][C]([C]O[C]1[O])[C]([C])[O];170.0613:[C]12[C][C]([C]([C]2[C]O[C]([C]1)[O])[O])[O];171.1015:[C]1([C])[C]([C])[C]([C]O[C]1[O])[C]([C])[O];189.1117:[C]12[C][C](C([C])([C]2[C]O[C]([C]1)[O])[O])[O] 202.120509056 CNP0210946 C10H18O4 55.0545:[C4H7]+;95.0501:[C6H8O-H]+;97.0651:[C6H8O]+H+;101.0605:[C5H9O2]+;101.0959:[C6H10O+2H]+H+;111.0447:[C6H9O2-2H]+;111.0805:[C7H10O]+H+;112.0831:[C7H10O+H]+H+;125.0593:[C7H9O2]+;125.0963:[C8H12O]+H+;127.1128:[C8H12O+2H]+H+;129.0544:[C6H9O3]+;129.0901:[C7H12O2]+H+;139.0758:[C8H11O2]+;143.0704:[C7H12O3-H]+;143.1061:[C8H14O2]+H+;157.0857:[C8H14O3-H]+;170.0613:[C8H12O4-2H]+;171.1015:[C9H16O3-H]+;189.1117:[C9H15O4+H]+H+ UHFFFAOYSA HQVHKNQKXHNPKP 401.3908225804632 55.0545_190.7;95.0501_56.3;97.0651_81.7;101.0605_75.4;101.0959_43.6;111.0447_40.9;111.0805_999.0;112.0831_52.7;125.0593_42.7;125.0963_118.1;127.1128_37.2;129.0544_48.1;129.0901_99.9;139.0758_236.1;143.0704_57.2;143.1061_136.2;157.0857_218.0;170.0613_54.5;171.1015_51.8;189.1117_118.1 20 48 617 617_CNP0210946 0.4173611532190327 0.7545115679200678 InChI=1S/C10H18O4/c1-7-5-6-9(12)8(11)3-2-4-10(13)14-7/h7-9,11-12H,2-6H2,1H3 696.0;808.0;1056.0;1068.0;1168.0;796.0;1268.0;696.0;796.0;796.0;1156.0;448.0;696.0;1256.0;1056.0;1156.0;1056.0;1056.0;1168.0;1068.0;796.0 2 55.0545:[C][C][C][C];67.0532:[C]([C][C][C])[C];69.0703:[C]([C][C][C])[C];79.0213:[C]([C][C][C]=O)[C];97.0651:[C]([C])[C][C]([C][C])[O];101.0605:[C]([C])C(=O)O[C][C];101.0959:[C]([C])[C][C]([C][C])[O];111.0447:[C]([C][C]([C])O[C]=O)[C];111.0805:[C]([C][C])[C][C]([C][C])[O];112.0831:[C]([C][C])[C][C]([C][C])[O];125.0593:[C]([C][C]([C])OC([C])=O)[C];125.0963:[C]([C])[C][C]([C][C][C][C])[O];127.1128:[C]([C])[C][C]([C][C][C][C])[O];129.0544:[C]([C][C]([C])O[C]=O)[C][O];129.0901:[C]([C])C(=O)O[C]([C])[C][C];139.0758:[C]([C])C(=O)O[C]([C])[C][C][C];143.0704:[C]([C][C]([C])OC([C])=O)[C][O];143.1061:[C][C][C]C(=O)O[C]([C])[C][C];157.0857:[C]([C])C(=O)O[C]([C])[C][C][C][O];171.1015:[C][C][C]C(=O)O[C]([C])[C][C][C][O];189.1117:[C]1[C][C]C(=O)O[C][C][C][C]([C]1[O])[O] 202.120509056 CNP0341522 C10H18O4 55.0545:[C4H8-H]+;67.0532:[C5H7]+;69.0703:[C5H7+H]+H+;79.0213:[C5H5O-2H]+;97.0651:[C6H10O-H]+;101.0605:[C5H8O2]+H+;101.0959:[C6H10O+2H]+H+;111.0447:[C6H7O2]+;111.0805:[C7H12O-H]+;112.0831:[C7H12O]+;125.0593:[C7H9O2]+;125.0963:[C8H14O-H]+;127.1128:[C8H14O]+H+;129.0544:[C6H10O3-H]+;129.0901:[C7H12O2]+H+;139.0758:[C8H11O2]+;143.0704:[C7H12O3-H]+;143.1061:[C8H14O2]+H+;157.0857:[C8H14O3-H]+;171.1015:[C9H16O3-H]+;189.1117:[C9H15O4+H]+H+ UHFFFAOYSA WXDGXGHKXMKNCM 389.0266539847099 55.0545_190.7;67.0532_44.5;69.0703_127.1;79.0213_36.3;97.0651_81.7;101.0605_75.4;101.0959_43.6;111.0447_40.9;111.0805_999.0;112.0831_52.7;125.0593_42.7;125.0963_118.1;127.1128_37.2;129.0544_48.1;129.0901_99.9;139.0758_236.1;143.0704_57.2;143.1061_136.2;157.0857_218.0;171.1015_51.8;189.1117_118.1 21 48 617 617_CNP0341522 0.552907056073491 0.7415239544552394 InChI=1S/C10H18O4/c1-7-3-2-4-10(14-7)9(12)8(5-11)6-13-10/h7-9,11-12H,2-6H2,1H3 808.0;696.0;1156.0;808.0;808.0;1144.0;1428.0;796.0;348.0;808.0;448.0;1156.0;1628.0;1156.0;1168.0;1268.0;1156.0;808.0 2 55.0545:[C]([C])[C][C];69.0703:[C]([C][C])[C][C];83.0855:[C]([C][C][C])[C][C];97.0651:[C]1[C][C][C]O[C]1[C];101.0605:[C]1[C][C][C]([O])O[C]1;101.0959:[C]([C][C][C][O])[C][C];111.0447:[C]([C])[C]1[C]([C][C]O1)[O];111.0805:[C]1[C][C][C]([C])O[C]1[C];112.0831:[C]1[C][C][C]([C])O[C]1[C];125.0593:[C][C][C][C]1[C]([C][C]O1)[O];129.0544:[C]1([C][O])[C]O[C]([C])[C]1[O];129.0901:[C]1[C][C][C](O[C])O[C]1[C];139.0758:[C]1[C][C]C([C])(O[C])O[C]1[C];143.0704:[C]([C])[C]1[C]([C]([C][O])[C]O1)[O];143.1061:[C]1[C][C][C](O[C][C])O[C]1[C];157.0857:[C]1[C][C]C([C][O])(O[C])O[C]1[C];171.1015:[C]1[C][C]C2([C]([C][C]O2)[O])O[C]1[C];189.1117:[C]1[C][C]C2([C]([C]([C][O])[C]O2)[O])O[C]1 202.120509056 CNP0284789 C10H18O4 55.0545:[C4H8-H]+;69.0703:[C5H10-H]+;83.0855:[C6H10]+H+;97.0651:[C6H10O-H]+;101.0605:[C5H7O2+H]+H+;101.0959:[C6H10O+2H]+H+;111.0447:[C6H8O2-H]+;111.0805:[C7H9O+H]+H+;112.0831:[C7H9O+2H]+H+;125.0593:[C7H10O2-H]+;129.0544:[C6H10O3-H]+;129.0901:[C7H12O2]+H+;139.0758:[C8H12O2-H]+;143.0704:[C7H12O3-H]+;143.1061:[C8H13O2+H]+H+;157.0857:[C8H14O3-H]+;171.1015:[C9H14O3]+H+;189.1117:[C9H15O4+H]+H+ UHFFFAOYSA HHDGDTYWRGJPKE 382.3302320552264 55.0545_190.7;69.0703_127.1;83.0855_999.0;97.0651_81.7;101.0605_75.4;101.0959_43.6;111.0447_40.9;111.0805_999.0;112.0831_52.7;125.0593_42.7;129.0544_48.1;129.0901_99.9;139.0758_236.1;143.0704_57.2;143.1061_136.2;157.0857_218.0;171.1015_51.8;189.1117_118.1 18 48 617 617_CNP0284789 0.3973898782400875 0.7380323546855599 InChI=1S/C10H18O4/c1-3-13-9(11)7-5-6-8-10(12)14-4-2/h3-8H2,1-2H3 348.0;796.0;1303.0;708.0;1203.0;360.0;896.0;1091.0;1291.0;448.0;348.0;1191.0;820.0;1291.0;1191.0;720.0 2 55.0545:[C]([C][C])[C];97.0651:[C]([C])O[C][C][C][C];101.0605:[C]([C])OC([C][C])=O;101.0959:[C]([C])O[C][C][C][C];111.0447:[C]([C][C][C]=O)[C][C]=O;111.0805:[C]([C])O[C][C][C][C][C];112.0831:[C]([C])O[C][C][C][C][C];129.0544:[C]([C][C]C(=O)[O])[C][C]=O;129.0901:[C]([C])OC([C][C][C][C])=O;139.0758:[C]([C])OC([C][C][C][C][C])=O;143.0704:[C]([C][C]C(=O)O[C])[C][C]=O;143.1061:[C]([C])OC([C][C][C][C][C])=O;157.0857:[C]([C])OC([C][C][C][C][C]=O)=O;170.0613:[C]([C][C]C(=O)O[C])[C]C(=O)O[C];171.1015:[C]([C])OC([C][C][C][C][C]O[C])=O;189.1117:[C]([C])OC([C][C][C][C]C(=O)O[C])=O 202.120509056 CNP0031190 C10H18O4 55.0545:[C4H8-H]+;97.0651:[C6H11O-2H]+;101.0605:[C5H9O2]+;101.0959:[C6H11O+H]+H+;111.0447:[C6H8O2-H]+;111.0805:[C7H13O-2H]+;112.0831:[C7H13O-H]+;129.0544:[C6H8O3]+H+;129.0901:[C7H13O2]+;139.0758:[C8H13O2-2H]+;143.0704:[C7H10O3]+H+;143.1061:[C8H13O2+H]+H+;157.0857:[C8H13O3]+;170.0613:[C8H12O4-2H]+;171.1015:[C9H15O3]+;189.1117:[C9H15O4+H]+H+ UHFFFAOYSA VIZORQUEIQEFRT 380.5299609484538 55.0545_190.7;97.0651_81.7;101.0605_75.4;101.0959_43.6;111.0447_40.9;111.0805_999.0;112.0831_52.7;129.0544_48.1;129.0901_99.9;139.0758_236.1;143.0704_57.2;143.1061_136.2;157.0857_218.0;170.0613_54.5;171.1015_51.8;189.1117_118.1 16 48 617 617_CNP0031190 0.5906274280692253 0.7223934975639973 InChI=1S/C10H18O4/c1-6(4-11)7-3-9(13)10(2,14)8(7)5-12/h7-9,11-14H,1,3-5H2,2H3 696.0;1144.0;696.0;1056.0;1256.0;1044.0;1144.0;696.0;1056.0;348.0;1044.0;448.0;1044.0;896.0;1056.0;1156.0;908.0;796.0 2 55.0545:[C](=[C])[C][C];67.0532:C(=[C])([C])[C][C];69.0703:C(=[C])([C])[C][C];95.0501:C(=[C])([C])[C][C][C][O];97.0651:[C](=[C])[C]([C])[C][C][O];101.0605:[C][C][C]([C]([C])[O])[O];111.0447:[C]1[C][C](C([C])([C]1)[O])[O];111.0805:C(=[C])([C])[C]([C])[C][C][O];112.0831:C(=[C])([C])[C]([C])[C][C][O];125.0593:[C]1[C][C](C([C])([C]1[C])[O])[O];129.0544:[C]1[C][C]([C]([C]1[C][O])[O])[O];129.0901:C(=[C])([C][O])[C]([C])[C][C][O];139.0758:[C](=[C])[C]1[C][C](C([C])([C]1)[O])[O];143.0704:C(=[C])([C][O])[C][C]([C][O])[C][O];143.1061:[C](=[C])[C]([C])[C]([C][O])[C]([C])[O];157.0857:[C](=[C])[C]1[C][C]([C]([C]1[C][O])[O])[O];171.1015:[C](=[C])[C]1[C][C](C([C])([C]1[C][O])[O])[O];189.1117:C(=[C])([C][O])[C]1[C][C]([C]([C]1[C][O])[O])[O] 202.120509056 CNP0226683 C10H18O4 55.0545:[C4H5+H]+H+;67.0532:[C5H6]+H+;69.0703:[C5H6+2H]+H+;95.0501:[C6H7O]+;97.0651:[C6H9O]+;101.0605:[C5H9O2]+;111.0447:[C6H9O2-2H]+;111.0805:[C7H10O]+H+;112.0831:[C7H10O+H]+H+;125.0593:[C7H11O2-2H]+;129.0544:[C6H10O3-H]+;129.0901:[C7H12O2]+H+;139.0758:[C8H10O2]+H+;143.0704:[C7H11O3]+;143.1061:[C8H13O2+H]+H+;157.0857:[C8H12O3]+H+;171.1015:[C9H14O3]+H+;189.1117:[C9H15O4+H]+H+ UHFFFAOYSA ZHKYTTFZXBSTEE 372.4665560692976 55.0545_190.7;67.0532_44.5;69.0703_127.1;95.0501_56.3;97.0651_81.7;101.0605_75.4;111.0447_40.9;111.0805_999.0;112.0831_52.7;125.0593_42.7;129.0544_48.1;129.0901_99.9;139.0758_236.1;143.0704_57.2;143.1061_136.2;157.0857_218.0;171.1015_51.8;189.1117_118.1 18 48 617 617_CNP0226683 0.37983325797304296 0.7165390889246066 InChI=1S/C10H18O4/c1-14-10(13)8-6-4-2-3-5-7-9(11)12/h2-8H2,1H3,(H,11,12) 348.0;696.0;896.0;696.0;348.0;696.0;908.0;360.0;708.0;460.0;796.0;348.0;1191.0;708.0;708.0;708.0;808.0 2 55.0545:[C]([C])[C][C];67.0532:[C]([C][C])[C][C];69.0703:[C]([C][C])[C][C];83.0855:[C]([C][C][C])[C][C];95.0501:[C][C][C][C][C][C]=O;97.0651:[C][C][C][C][C][C]=O;97.1:[C]([C][C][C][C])[C][C];101.0605:[C]([C])[C]C(=O)O[C];101.0959:[C]([C])[C][C][C]O[C];111.0805:[C]([C][C][C][C][C]=O)[C];112.0831:[C]([C][C][C][C][C]=O)[C];125.0963:[C]([C][C][C][C][C]=O)[C][C];127.1128:[C]([C][C][C][C])[C][C][C]=O;129.0901:[C][C][C][C][C]C(=O)O[C];143.1061:[C]([C][C][C][C]C(=O)O[C])[C];171.1015:[C]([C][C][C][C][C]=O)[C][C]C(=O)[O];189.1117:[C]([C][C][C][C]C(=O)[O])[C][C]C(=O)[O] 202.120509056 CNP0202412 C10H18O4 55.0545:[C4H7]+;67.0532:[C5H9-2H]+;69.0703:[C5H9]+;83.0855:[C6H11]+;95.0501:[C6H9O-2H]+;97.0651:[C6H9O]+;97.1:[C7H14-H]+;101.0605:[C5H9O2]+;101.0959:[C6H11O+H]+H+;111.0805:[C7H11O]+;112.0831:[C7H11O]+H+;125.0963:[C8H12O]+H+;127.1128:[C8H13O+H]+H+;129.0901:[C7H13O2]+;143.1061:[C8H15O2]+;171.1015:[C9H14O3]+H+;189.1117:[C9H15O4+H]+H+ UHFFFAOYSA VVWPSAPZUZXYCM 369.4480191761925 55.0545_190.7;67.0532_44.5;69.0703_127.1;83.0855_999.0;95.0501_56.3;97.0651_81.7;97.1_39.1;101.0605_75.4;101.0959_43.6;111.0805_999.0;112.0831_52.7;125.0963_118.1;127.1128_37.2;129.0901_99.9;143.1061_136.2;171.1015_51.8;189.1117_118.1 17 48 617 617_CNP0202412 0.9648522358887128 0.6970514172632839 InChI=1S/C10H18O4/c1-2-3-4-5-6-8(10(13)14)7-9(11)12/h8H,2-7H2,1H3,(H,11,12)(H,13,14) 796.0;696.0;896.0;796.0;808.0;348.0;808.0;808.0;896.0;448.0;696.0;696.0;796.0;896.0;896.0;708.0;808.0;808.0 2 55.0545:[C]([C])[C][C];69.0703:[C]([C])[C][C][C];95.0852:[C]([C])[C][C][C][C][C];97.1:[C]([C])[C][C][C][C][C];101.0605:[C]([C])[C][C]C(=O)[O];109.1011:[C]([C])[C][C][C][C][C][C];111.0447:[C]([C])[C][C]([C])C(=O)[O];125.0593:[C]([C])[C][C][C]([C])C(=O)[O];125.0963:[C]([C])[C][C][C][C][C][C]=O;127.1128:[C]([C])[C][C][C][C][C][C]=O;129.0544:[C]([C])[C]([C][C]=O)C(=O)[O];129.0901:[C]([C])[C][C][C][C]C(=O)[O];139.0758:[C]([C])[C][C][C][C]([C])C(=O)[O];143.0704:[C]([C])[C][C]([C][C]=O)C(=O)[O];143.1061:[C]([C])[C][C][C][C][C]C(=O)[O];157.0857:[C]([C])[C][C][C]([C][C]=O)C(=O)[O];171.1015:[C]([C])[C][C][C][C]([C][C]=O)C(=O)[O];189.1117:[C]([C])[C][C][C][C]([C]C(=O)[O])C(=O)[O] 202.120509056 CNP0253867 C10H18O4 55.0545:[C4H8-H]+;69.0703:[C5H10-H]+;95.0852:[C7H13-2H]+;97.1:[C7H13]+;101.0605:[C5H8O2]+H+;109.1011:[C8H14-H]+;111.0447:[C6H9O2-2H]+;125.0593:[C7H11O2-2H]+;125.0963:[C8H13O]+;127.1128:[C8H13O+H]+H+;129.0544:[C6H7O3+H]+H+;129.0901:[C7H12O2]+H+;139.0758:[C8H13O2-2H]+;143.0704:[C7H9O3+H]+H+;143.1061:[C8H15O2]+;157.0857:[C8H11O3+H]+H+;171.1015:[C9H13O3+H]+H+;189.1117:[C9H15O4+H]+H+ UHFFFAOYSA ZJVMHPVIAUKERS 359.40016302303115 55.0545_190.7;69.0703_127.1;95.0852_70.8;97.1_39.1;101.0605_75.4;109.1011_74.5;111.0447_40.9;125.0593_42.7;125.0963_118.1;127.1128_37.2;129.0544_48.1;129.0901_99.9;139.0758_236.1;143.0704_57.2;143.1061_136.2;157.0857_218.0;171.1015_51.8;189.1117_118.1 18 48 617 617_CNP0253867 0.5743432029053489 0.6783712330641142 InChI=1S/C10H18O4/c1-7-2-4-8(5-3-7)10(14,6-11)9(12)13/h7-8,11,14H,2-6H2,1H3,(H,12,13) 796.0;1044.0;896.0;1244.0;796.0;1044.0;796.0;696.0;796.0;348.0;448.0;348.0;1044.0;696.0;896.0;1044.0 2 55.0545:[C]([C])([C])[C];67.0532:[C][C][C][C][C];69.0703:[C][C][C]([C])[C];83.0855:[C]1[C][C][C][C][C]1;97.1:[C]1[C][C]([C])[C][C][C]1;101.0605:[C]([C])([C])[C]([C][O])[O];125.0963:[C]1[C][C]([C])[C][C][C]1[C][O];127.1128:[C]1[C][C]([C])[C][C][C]1[C][O];129.0544:[C]([C])[C]([C])[C](C(=O)[O])[O];129.0901:[C]([C])[C]([C][C])[C]([C][O])[O];139.0758:[C]1[C][C][C][C][C]1[C]([C][O])[O];143.0704:[C]([C])[C]([C][C])[C](C(=O)[O])[O];143.1061:[C]1[C][C][C][C][C]1[C]([C][O])[O];157.0857:[C]1[C][C][C][C][C]1[C](C(=O)[O])[O];171.1015:[C]1[C][C]([C])[C][C][C]1[C](C(=O)[O])[O];189.1117:[C]1[C][C][C][C][C]1C([C][O])(C(=O)[O])[O] 202.120509056 CNP0118615 C10H18O4 55.0545:[C4H8-H]+;67.0532:[C5H9-2H]+;69.0703:[C5H10-H]+;83.0855:[C6H10]+H+;97.1:[C7H13]+;101.0605:[C5H8O2]+H+;125.0963:[C8H12O]+H+;127.1128:[C8H12O+2H]+H+;129.0544:[C6H8O3]+H+;129.0901:[C7H12O2]+H+;139.0758:[C8H13O2-2H]+;143.0704:[C7H10O3]+H+;143.1061:[C8H13O2+H]+H+;157.0857:[C8H11O3+H]+H+;171.1015:[C9H14O3]+H+;189.1117:[C9H15O4+H]+H+ UHFFFAOYSA GNVDNGIFOJAXNN 349.7686479292945 55.0545_190.7;67.0532_44.5;69.0703_127.1;83.0855_999.0;97.1_39.1;101.0605_75.4;125.0963_118.1;127.1128_37.2;129.0544_48.1;129.0901_99.9;139.0758_236.1;143.0704_57.2;143.1061_136.2;157.0857_218.0;171.1015_51.8;189.1117_118.1 16 48 617 617_CNP0118615 0.5323315965241159 0.6363860654745568 InChI=1S/C10H18O4/c1-7(6-9(12)13)4-5-8(11)10(2,3)14/h6,8,11,14H,4-5H2,1-3H3,(H,12,13) 796.0;960.0;896.0;696.0;796.0;348.0;908.0;696.0;896.0;708.0;808.0;796.0;448.0;448.0;808.0;708.0;1072.0;972.0;696.0 2 55.0545:C([C])([C])=[C];67.0532:[C][C]C([C])=[C];69.0703:[C][C]C([C])=[C];79.0213:C([C])([C])=[C][C]=O;95.0501:[C][C]C([C])=[C][C]=O;97.0651:[C]([C]C([C])=[C])[C][O];101.0605:C([C])([C])=[C]C(=O)[O];101.0959:[C]([C])[C]C([C])([C])[O];125.0593:[C]([C]C([C])=[C]C(=O)[O])[C];125.0963:[C]([C][C][C])[C]C([C])([C])[O];127.1128:[C]([C][C][C])[C]C([C])([C])[O];129.0544:[C]([C][C]=[C]C(=O)[O])[C][O];129.0901:[C]([C][C])[C](C([C])([C])[O])[O];139.0758:[C]([C][C]=[C])[C](C([C])([C])[O])[O];143.0704:[C]([C]C([C])=[C]C(=O)[O])[C][O];143.1061:[C]([C]C([C])=[C])[C]([C]([C])[O])[O];170.0613:[C]([C][C]=[C]C(=O)[O])[C]([C]([C])[O])[O];171.1015:[C]([C][C]=[C]C(=O)[O])[C]C([C])([C])[O];189.1117:[C]([C][C]=[C]C(=O)[O])[C](C([C])([C])[O])[O] 202.120509056 CNP0259603 C10H18O4 55.0545:[C4H5+H]+H+;67.0532:[C5H7]+;69.0703:[C5H7+H]+H+;79.0213:[C5H5O-2H]+;95.0501:[C6H7O]+;97.0651:[C6H10O-H]+;101.0605:[C5H7O2+H]+H+;101.0959:[C6H11O+H]+H+;125.0593:[C7H8O2]+H+;125.0963:[C8H14O-H]+;127.1128:[C8H14O]+H+;129.0544:[C6H8O3]+H+;129.0901:[C7H13O2]+;139.0758:[C8H13O2-2H]+;143.0704:[C7H11O3]+;143.1061:[C8H14O2]+H+;170.0613:[C8H12O4-2H]+;171.1015:[C9H13O3+H]+H+;189.1117:[C9H15O4+H]+H+ UHFFFAOYSA MUEMUGYSVXBBRL 328.1210682780265 55.0545_190.7;67.0532_44.5;69.0703_127.1;79.0213_36.3;95.0501_56.3;97.0651_81.7;101.0605_75.4;101.0959_43.6;125.0593_42.7;125.0963_118.1;127.1128_37.2;129.0544_48.1;129.0901_99.9;139.0758_236.1;143.0704_57.2;143.1061_136.2;170.0613_54.5;171.1015_51.8;189.1117_118.1 19 48 617 617_CNP0259603 0.3565924116028275 0.6198182593638598 InChI=1S/C10H18O4/c1-12-8-4-7(6-11)5-9(13-2)10(8)14-3/h6-10H,4-5H2,1-3H3 1044.0;1439.0;720.0;796.0;808.0;720.0;920.0;360.0;1539.0;460.0;696.0;1639.0;1156.0;1156.0;1056.0 2 55.0545:[C]([C])([C])[C];97.0651:[C]([C])([C][C]O[C])[C];101.0605:[C]([C][C]O[C])[C]=O;101.0959:[C]([C])([C][C]O[C])[C];111.0447:[C]([C][C][C]O[C])[C]=O;125.0593:[C]([C])([C][C][C]O[C])[C]=O;129.0544:[C]([C][C]([C]O[C])[O])[C]=O;129.0901:[C]([C])[C][C]([C]O[C])O[C];139.0758:[C]1([C][C][C]([C][C]1)O[C])[C]=O;143.0704:[C]([C][C]([C]O[C])O[C])[C]=O;143.1061:[C]1[C][C][C]([C]([C]1)O[C])O[C];157.0857:[C]1([C][C][C]([C]([C]1)[O])O[C])[C]=O;170.0613:[C]1([C][C]([C]([C]([C]1)[O])O[C])[O])[C]=O;171.1015:[C]1([C][C][C]([C]([C]1)O[C])O[C])[C]=O;189.1117:[C]1([C][C]([C]([C]([C]1)O[C])O[C])[O])[C]=O 202.120509056 CNP0054426 C10H18O4 55.0545:[C4H6]+H+;97.0651:[C6H10O-H]+;101.0605:[C5H8O2]+H+;101.0959:[C6H10O+2H]+H+;111.0447:[C6H8O2-H]+;125.0593:[C7H10O2-H]+;129.0544:[C6H9O3]+;129.0901:[C7H13O2]+;139.0758:[C8H10O2]+H+;143.0704:[C7H12O3-H]+;143.1061:[C8H13O2+H]+H+;157.0857:[C8H12O3]+H+;170.0613:[C8H12O4-2H]+;171.1015:[C9H14O3]+H+;189.1117:[C9H15O4+H]+H+ UHFFFAOYSA JUCQUBJWAUMSHO 319.5786966973237 55.0545_190.7;97.0651_81.7;101.0605_75.4;101.0959_43.6;111.0447_40.9;125.0593_42.7;129.0544_48.1;129.0901_99.9;139.0758_236.1;143.0704_57.2;143.1061_136.2;157.0857_218.0;170.0613_54.5;171.1015_51.8;189.1117_118.1 15 48 617 617_CNP0054426 0.4522395244131432 0.5943426596057841 InChI=1S/C10H18O4/c1-7-5-6-8(2,10(4,12)13-7)14-9(7,3)11/h11-12H,5-6H2,1-4H3 1156.0;1056.0;1168.0;1056.0;708.0;808.0;896.0;808.0;448.0;1392.0;1168.0;1256.0;1068.0;1268.0;1504.0 2 55.0545:[C]([C])[C][C];101.0605:[C]([C])([C])O[C]([C])[O];101.0959:[C]([C])[C]([C])[C]([C])[O];125.0593:[C]1[C][C]OC([C])([C]1[C])[O];125.0963:[C]1[C][C]([C])O[C]([C])[C]1[C];127.1128:[C]1[C][C]([C])O[C]([C])[C]1[C];129.0544:[C]([C])OC([C])([C]([C])[O])[O];129.0901:[C]1[C][C]OC([C])([C]1[C])[O];139.0758:[C]1[C][C]([C])O[C]([C])C1([C])[O];143.0704:[C]1[C][C]OC([C])(C1([C])[O])[O];143.1061:[C]1[C][C]([C])OC([C])([C]1[C])[O];157.0857:[C]1[C][C]([C])OC([C])(C1([C])[O])[O];170.0613:[C]1[C][C]2C([C])([O])O[C]1C([C])([O])O2;171.1015:[C]1[C][C]2[C]([C])OC1([C])C([C])([O])O2;189.1117:[C]1[C][C]2C([C])([O])OC1([C])C([C])([O])O2 202.120509056 CNP0365924 C10H18O4 55.0545:[C4H7]+;101.0605:[C5H9O2]+;101.0959:[C6H11O+H]+H+;125.0593:[C7H11O2-2H]+;125.0963:[C8H12O]+H+;127.1128:[C8H12O+2H]+H+;129.0544:[C6H10O3-H]+;129.0901:[C7H11O2+H]+H+;139.0758:[C8H12O2-H]+;143.0704:[C7H11O3]+;143.1061:[C8H14O2]+H+;157.0857:[C8H14O3-H]+;170.0613:[C8H12O4-2H]+;171.1015:[C9H13O3+H]+H+;189.1117:[C9H15O4+H]+H+ UHFFFAOYSA XXGORDDKAZGANR 306.4434609322072 55.0545_190.7;101.0605_75.4;101.0959_43.6;125.0593_42.7;125.0963_118.1;127.1128_37.2;129.0544_48.1;129.0901_99.9;139.0758_236.1;143.0704_57.2;143.1061_136.2;157.0857_218.0;170.0613_54.5;171.1015_51.8;189.1117_118.1 15 48 617 617_CNP0365924 0.36017223402141435 0.5410376287479777 InChI=1S/C10H18O4/c1-2-3-4-12-9-5-8-10(14-9)7(11)6-13-8/h7-11H,2-6H2,1H3 1044.0;808.0;708.0;808.0;796.0;448.0;708.0;708.0;820.0;1168.0;1256.0;1528.0;1428.0;360.0 2 101.0605:[C]1([C]O[C]([C])[C]1)[O];101.0959:[C]([C])[C][C]O[C][C];111.0447:[C]1[C]O[C]2[C][C]O[C]12;112.0831:[C]([C])[C][C]O[C][C][C];125.0593:[C]([C])[C]O[C]1[C][C][C]O1;125.0963:[C]([C])[C][C]O[C][C][C][C];127.1128:[C]([C])[C][C]O[C][C][C][C];129.0544:[C]1([C]O[C]2[C][C]O[C]12)[O];129.0901:[C]([C])[C][C]O[C]([C])O[C];143.0704:[C]1[C]O[C]2[C][C](O[C])O[C]12;143.1061:[C]([C])[C][C]O[C]1[C][C][C]O1;157.0857:[C]([C])[C][C]O[C]1[C][C]([C]O1)[O];171.1015:[C]([C])[C][C]O[C]1[C][C]([C]O1)O[C];189.1117:[C]([C])[C]O[C]1[C][C]2[C]([C]([C]O2)[O])O1 202.120509056 CNP0199486 C10H18O4 101.0605:[C5H8O2]+H+;101.0959:[C6H12O]+H+;111.0447:[C6H8O2-H]+;112.0831:[C7H13O-H]+;125.0593:[C7H11O2-2H]+;125.0963:[C8H14O-H]+;127.1128:[C8H14O]+H+;129.0544:[C6H9O3]+;129.0901:[C7H13O2]+;143.0704:[C7H9O3+H]+H+;143.1061:[C8H14O2]+H+;157.0857:[C8H14O3-H]+;171.1015:[C9H16O3-H]+;189.1117:[C9H15O4+H]+H+ UHFFFAOYSA XQPKKOVRRXCFKK 278.95935243493216 101.0605_75.4;101.0959_43.6;111.0447_40.9;112.0831_52.7;125.0593_42.7;125.0963_118.1;127.1128_37.2;129.0544_48.1;129.0901_99.9;143.0704_57.2;143.1061_136.2;157.0857_218.0;171.1015_51.8;189.1117_118.1 14 48 617 617_CNP0199486 0.3396761090002578 0.4870547155729278 InChI=1S/C11H14N4/c1-8(2)3-5-15-6-4-9(12)10-11(15)14-7-13-10/h3-4,6-7,12H,5H2,1-2H3,(H,13,14) 348.0;305.0;1058.0;1774.0;2039.0;753.0;896.0;1939.0;1201.0;448.0;917.0;1530.0;710.0;1630.0 2 55.0545:C([C])([C])=[C];69.0703:[C][C]=C([C])[C];79.0213:c1([c]n[c]n1)[n];95.0501:c1(c=[N])[c]n[c]n1;97.0651:c1([c]n[c]n1)n[C];97.1:[C]([C]=C([C])[C])n[c];111.0805:[C]([C]=C([C])[C])n[c][n];121.0645:[c][c]c(c1[c]n[c]n1)=[N];125.0963:[C]([C]=C([C])[C])n[c]n[c];143.0704:[C]([C]=[C][C])n1[c][c]c([c][c]1)=[N];157.0857:[C]([C]=C([C])[C])n1[c][c][c]c([c]1)[n];170.0613:[C]([C]=[C])n1[c][c]c(c2c1n[c]n2)=[N];171.1015:[C]([C]=C([C])[C])n1[c][c][c]c([c]1)n[c];189.1117:[C]([C]=[C][C])n1[c][c]c(c2c1n[c]n2)=[N] 202.121846448 CNP0211164 C11H14N4 55.0545:[C4H7]+;69.0703:[C5H9]+;79.0213:[C3H2N3-H]+;95.0501:[C4H3N3+H]+H+;97.0651:[C4H4N3+2H]+H+;97.1:[C6H10N]+H+;111.0805:[C6H10N2]+H+;121.0645:[C6H5N3+H]+H+;125.0963:[C7H11N2+H]+H+;143.0704:[C9H9N2-2H]+;157.0857:[C10H11N2-2H]+;170.0613:[C9H8N4-2H]+;171.1015:[C11H12N2-H]+;189.1117:[C10H11N4+H]+H+ UHFFFAOYSA GWPJDZKTVIOHOZ 251.12572737504237 55.0545_190.7;69.0703_127.1;79.0213_36.3;95.0501_56.3;97.0651_81.7;97.1_39.1;111.0805_999.0;121.0645_36.3;125.0963_118.1;143.0704_57.2;157.0857_218.0;170.0613_54.5;171.1015_51.8;189.1117_118.1 14 48 617 617_CNP0211164 0.3021427838429031 0.4577552627773164 InChI=1S/C10H18O4/c1-6(2)5-8(11)14-9(7(3)4)10(12)13/h6-7,9H,5H2,1-4H3,(H,12,13) 808.0;896.0;1303.0;1103.0;896.0;808.0;796.0;896.0;808.0;448.0;360.0;808.0 2 55.0545:[C]([C])([C])[C];67.0532:[C]([C])([C])[C][C];69.0703:[C]([C])([C])[C][C];101.0605:[C]([C])([C])[C]C(=O)[O];111.0447:[C]([C])([C])[C]OC([C])=O;129.0544:[C]([C])([C])[C]([C]=O)O[C]=O;139.0758:[C]([C])[C]C(=O)O[C][C]([C])[C];143.0704:[C]([C])([C])[C]([C]=O)OC([C])=O;143.1061:[C]([C])[C]C(=O)O[C][C]([C])[C];170.0613:[C][C]C(=O)O[C]([C]([C])[C])C(=O)[O];171.1015:[C]([C])[C]C(=O)O[C]([C]([C])[C])[C]=O;189.1117:[C]([C])[C]C(=O)O[C]([C]([C])[C])C(=O)[O] 202.120509056 CNP0384862 C10H18O4 55.0545:[C4H8-H]+;67.0532:[C5H9-2H]+;69.0703:[C5H9]+;101.0605:[C5H9O2]+;111.0447:[C6H9O2-2H]+;129.0544:[C6H7O3+H]+H+;139.0758:[C8H13O2-2H]+;143.0704:[C7H9O3+H]+H+;143.1061:[C8H13O2+H]+H+;170.0613:[C8H12O4-2H]+;171.1015:[C9H13O3+H]+H+;189.1117:[C9H15O4+H]+H+ UHFFFAOYSA SOJFCTIYHPWXGZ 236.01891050266383 55.0545_190.7;67.0532_44.5;69.0703_127.1;101.0605_75.4;111.0447_40.9;129.0544_48.1;139.0758_236.1;143.0704_57.2;143.1061_136.2;170.0613_54.5;171.1015_51.8;189.1117_118.1 12 48 617 617_CNP0384862 0.3440721634151589 0.4502547041912421 InChI=1S/C13H15NO/c15-13(8-10-14-11-9-13)7-6-12-4-2-1-3-5-12/h1-5,14-15H,8-11H2/p+1 1324.0;1201.0;1784.0;1113.0;937.0;1001.0;1056.0;1101.0;653.0;1297.0;1058.0;937.0;1256.0;1834.0 2 67.0532:[c]([c][c][c])[c];79.0213:C(#[C])[C]([C][C])[O];91.0539:[c]1[c][c][c]c([c]1)[C];95.0501:C(#[C])C([C])([C][C])[O];97.0651:C(#[C])C([C])([C][C])[O];97.1:[C]1[C][C]([C])[C][C][N+]1;111.0805:C(#[C])C([C][C])([C][C])[O];112.0831:[C]1[C]C([C])([C][C][N+]1)[O];115.0546:[c]1[c][c][c]c([c]1)C#C[C];121.0645:C(#C[c])C([C][C])([C][C])[O];143.0704:[c]([c])[c]C#C[C]1[C][C][N+][C][C]1;157.0857:[c]1[c][c][c]c([c]1)C#C[C][C][C][N+];171.1015:[c]1[c][c][c]c([c]1)C#C[C][C][C][N+][C];189.1117:[c]1[c][c][c]c([c]1)C#CC([C])([C][C][N+])[O] 202.12264055209 CNP0402623 C13H16NO+ 67.0532:[C5H5+H]+H+;79.0213:[C5H5O-2H]+;91.0539:[C7H5+H]+H+;95.0501:[C6H7O]+;97.0651:[C6H7O+H]+H+;97.1:[C6H9N+H]+H+;111.0805:[C7H9O+H]+H+;112.0831:[C6H11NO-H]+;115.0546:[C9H4+2H]+H+;121.0645:[C8H9O]+;143.0704:[C10H11N-2H]+;157.0857:[C11H9N+H]+H+;171.1015:[C12H12N]+H+;189.1117:[C12H14NO]+H+ UHFFFAOYSA NGARBXBWCQGVPP 232.1516176289436 67.0532_44.5;79.0213_36.3;91.0539_87.2;95.0501_56.3;97.0651_81.7;97.1_39.1;111.0805_999.0;112.0831_52.7;115.0546_50.9;121.0645_36.3;143.0704_57.2;157.0857_218.0;171.1015_51.8;189.1117_118.1 14 48 617 617_CNP0402623 0.2964976202288673 0.3777660206352272 InChI=1S/C10H18O4/c1-3-5-7-13-9(11)10(12)14-8-6-4-2/h3-8H2,1-2H3 1091.0;1303.0;1091.0;896.0;1091.0;448.0;348.0;360.0 2 101.0605:[C]([C])[C][C]O[C]=O;111.0447:[C]([C])[C][C]OC([C])=O;129.0544:[C]([C])[C][C]OC([C]=O)=O;143.0704:[C]([C])[C][C]OC([C]O[C])=O;157.0857:[C]([C])[C][C]OC([C]O[C][C])=O;170.0613:[C]([C])[C]OC(C(=O)O[C][C][C])=O;171.1015:[C]([C])[C][C]OC([C]O[C][C][C])=O;189.1117:[C]([C])[C][C]OC(C(=O)O[C][C][C])=O 202.120509056 CNP0267112 C10H18O4 101.0605:[C5H9O2]+;111.0447:[C6H9O2-2H]+;129.0544:[C6H9O3]+;143.0704:[C7H11O3]+;157.0857:[C8H13O3]+;170.0613:[C8H12O4-2H]+;171.1015:[C9H15O3]+;189.1117:[C9H15O4+H]+H+ UHFFFAOYSA JKRZOJADNVOXPM 194.77640535315192 101.0605_75.4;111.0447_40.9;129.0544_48.1;143.0704_57.2;157.0857_218.0;170.0613_54.5;171.1015_51.8;189.1117_118.1 8 48 617 617_CNP0267112 0.3135366347134873 0.3576124655140721 InChI=1S/C10H18O4/c1-4-6-9(11)13-8(3)14-10(12)7-5-2/h8H,4-7H2,1-3H3 1103.0;1203.0;1091.0;1091.0;896.0;1091.0;1303.0;448.0;708.0 2 55.0545:[C]([C])[C][C];97.0651:[C]([C])[C][C]O[C][C];101.0605:[C]([C])C(=O)O[C][C];101.0959:[C]([C])[C][C]O[C][C];143.0704:[C]([C])[C]C(=O)O[C]([C])O[C];157.0857:[C]([C])[C]C(=O)O[C]([C])O[C][C];170.0613:[C]([C])C(=O)O[C]([C])OC([C][C])=O;171.1015:[C]([C])[C]C(=O)O[C]([C])O[C][C][C];189.1117:[C]([C])[C]C(=O)O[C]([C])OC([C][C])=O 202.120509056 CNP0425806 C10H18O4 55.0545:[C4H7]+;97.0651:[C6H11O-2H]+;101.0605:[C5H8O2]+H+;101.0959:[C6H11O+H]+H+;143.0704:[C7H11O3]+;157.0857:[C8H13O3]+;170.0613:[C8H12O4-2H]+;171.1015:[C9H15O3]+;189.1117:[C9H15O4+H]+H+ UHFFFAOYSA QWCZLICLKFKDBO 184.3852192560423 55.0545_190.7;97.0651_81.7;101.0605_75.4;101.0959_43.6;143.0704_57.2;157.0857_218.0;170.0613_54.5;171.1015_51.8;189.1117_118.1 9 48 617 617_CNP0425806 0.3103515988571821 1.0 InChI=1S/C13H10N2O/c1-2-10-12-9(6-7-14-10)8-4-3-5-11(16)13(8)15-12/h2-7,15-16H,1H2 2449.0;2449.0;2449.0;2549.0;1584.0;1784.0;2448.0;1684.0;1585.0;1324.0;1785.0;1224.0;1685.0;908.0;808.0;708.0;708.0;808.0;908.0;1224.0;1324.0;2549.0;348.0;448.0;1324.0;460.0;360.0;360.0;460.0 2 79.0218:[c]([c])[c]c([c])[O];89.0386:[c]([c][c])[c][c][c][c];90.0467:[c]([c][c])[c][c][c][c];91.0543:[c]([c][c])[c][c][c][c];114.0353:[c]1[c][c][c]c2c1[c][c]n2;116.0561:[c]1[c][c][c]c2c1[c][c]n2;117.0576:[C](=[C])[c]n[c][c][c][c][c];128.0498:[c]1[c][c][c]c2c1c([c])[c]n2;140.0495:[c]1[c][c][c]c2c1c([c][c])[c]n2;141.0549:[C](=[C])c1c2c([c][c]n1)[c][c]n2;142.0653:[c]1[c][c][c]c2c1c([c][c])[c]n2;143.0693:[C](=[C])c1c2c([c][c]n1)[c][c]n2;154.0731:[C](=[C])[c]c1[c]c2[c][c][c][c]c2n1;163.0372:[c]1[c][c][c]c2c1c3[c][c]n[c]c3n2;164.049:[c]1[c][c][c]c2c1c3[c][c]n[c]c3n2;165.0553:[c]1[c][c][c]c2c1c3[c][c]n[c]c3n2;166.0627:[c]1[c][c][c]c2c1c3[c][c]n[c]c3n2;167.0599:[c]1[c][c][c]c2c1c3[c][c]n[c]c3n2;168.0678:[c]1[c][c][c]c2c1c3[c][c]n[c]c3n2;169.076:[C](=[C])c1c2c([c][c]n1)c([c][c])[c]n2;170.0793:[C](=[C])c1c2c([c][c]n1)c([c][c])[c]n2;171.0835:[C](=[C])c(c(c([c])[c][c][c][c])[n])n[c];184.0748:[c]1[c][c]c(c2c1c3[c][c]n[c]c3n2)[O];185.0708:[c]1[c][c]c(c2c1c3[c][c]n[c]c3n2)[O];186.0768:[C](=[C])c1c2c([c][c]n1)c([c])c([c][O])n2;191.0603:[C](=[C])c1c2c([c][c]n1)c3[c][c][c][c]c3n2;192.0685:[C](=[C])c1c2c([c][c]n1)c3[c][c][c][c]c3n2;193.0759:[C](=[C])c1c2c([c][c]n1)c3[c][c][c][c]c3n2;194.0793:[C](=[C])c1c2c([c][c]n1)c3[c][c][c][c]c3n2 210.07931294 CNP0216540 C13H10N2O 79.0218:[C5H3O]+;89.0386:[C7H5]+;90.0467:[C7H5]+H+;91.0543:[C7H5+H]+H+;114.0353:[C8H3N]+H+;116.0561:[C8H3N+2H]+H+;117.0576:[C8H6N]+H+;128.0498:[C9H4N+H]+H+;140.0495:[C10H5N]+H+;141.0549:[C9H6N2-H]+;142.0653:[C10H5N+2H]+H+;143.0693:[C9H6N2]+H+;154.0731:[C11H6N+H]+H+;163.0372:[C11H5N2-2H]+;164.049:[C11H5N2-H]+;165.0553:[C11H5N2]+;166.0627:[C11H5N2]+H+;167.0599:[C11H5N2+H]+H+;168.0678:[C11H5N2+2H]+H+;169.076:[C11H8N2]+H+;170.0793:[C11H8N2+H]+H+;171.0835:[C11H9N2+H]+H+;184.0748:[C11H7N2O]+H+;185.0708:[C11H7N2O+H]+H+;186.0768:[C11H8N2O+H]+H+;191.0603:[C13H8N2-H]+;192.0685:[C13H8N2]+;193.0759:[C13H8N2]+H+;194.0793:[C13H8N2+H]+H+ UHFFFAOYSA RZWQZVWQFRVQCI 740.4435833272827 79.0218_11.7;89.0386_36.9;90.0467_10.2;91.0543_8.9;114.0353_10.2;116.0561_82.5;117.0576_32.6;128.0498_10.4;140.0495_608.1;141.0549_112.9;142.0653_86.9;143.0693_11.1;154.0731_15.2;163.0372_20.2;164.049_12.2;165.0553_23.9;166.0627_65.2;167.0599_202.0;168.0678_304.0;169.076_890.4;170.0793_110.8;171.0835_10.4;184.0748_13.2;185.0708_86.9;186.0768_9.3;191.0603_14.1;192.0685_128.1;193.0759_586.4;194.0793_73.8 29 46 620 620_CNP0216540 1.0 0.9665927484561158 InChI=1S/C13H10N2O/c1-8(16)12-13-10(6-7-14-12)9-4-2-3-5-11(9)15-13/h2-7,15H,1H3 2448.0;2448.0;2548.0;2450.0;1324.0;2450.0;2450.0;1224.0;1324.0;1224.0;1325.0;1225.0;1225.0;1325.0;1574.0;2168.0;448.0;348.0;348.0;448.0;2067.0;2167.0;1224.0;1224.0;1324.0;843.0;743.0 2 89.0386:[c]([c][c][c][c][c])[c];90.0467:[c]([c][c][c][c][c])[c];91.0543:[c]([c][c][c][c][c])[c];113.0381:[c]1[c][c]c(c([c])[c])[c][c]1;114.0353:[c]1[c][c]c2[c][c]nc2[c]1;114.0463:[c]([c])c([c][c][c])[c][c][c];115.0541:[c]([c])c([c][c][c])[c][c][c];116.0561:[c]1[c][c]c2[c][c]nc2[c]1;117.0576:[c]1[c][c]c2[c][c]nc2[c]1;128.0498:[c]1[c][c]c2c([c])[c]nc2[c]1;140.0495:[c]1[c][c]c2c([c][c])[c]nc2[c]1;141.0549:[c]1[c][c]c2c([c][c])[c]nc2[c]1;142.0653:[c]1[c][c]c2c([c][c])[c]nc2[c]1;143.0693:[c]1[c][c]c2c([c][c])[c]nc2[c]1;154.0731:[c]1[c][c]c2c([c][c])c([c])nc2[c]1;165.0553:[c]1[c][c]c2c([c])c([c][C][C])nc2[c]1;166.0627:[c]1[c][c]c2c3[c][c]n[c]c3nc2[c]1;167.0599:[c]1[c][c]c2c3[c][c]n[c]c3nc2[c]1;168.0678:[c]1[c][c]c2c3[c][c]n[c]c3nc2[c]1;169.076:[c]1[c][c]c2c3[c][c]n[c]c3nc2[c]1;170.0793:[c]([c])c1[c]c2[c][c]nc([C][C])c2n1;171.0835:[c]([c])c1[c]c2[c][c]nc([C][C])c2n1;184.0748:[c]([c])c1[c]c2[c][c]nc(C([C])=O)c2n1;185.0708:[c]([c])c1[c]c2[c][c]nc(C([C])=O)c2n1;186.0768:[c]([c])c1[c]c2[c][c]nc(C([C])=O)c2n1;193.0759:[c]1[c][c]c2c3[c][c]nc([C][C])c3nc2[c]1;194.0793:[c]1[c][c]c2c3[c][c]nc([C][C])c3nc2[c]1 210.07931294 CNP0109364 C13H10N2O 89.0386:[C7H5]+;90.0467:[C7H5]+H+;91.0543:[C7H5+H]+H+;113.0381:[C9H5]+;114.0353:[C8H5N-H]+;114.0463:[C9H6]+;115.0541:[C9H6]+H+;116.0561:[C8H5N]+H+;117.0576:[C8H5N+H]+H+;128.0498:[C9H6N]+;140.0495:[C10H7N-H]+;141.0549:[C10H7N]+;142.0653:[C10H7N]+H+;143.0693:[C10H7N+H]+H+;154.0731:[C11H7N]+H+;165.0553:[C12H9N-2H]+;166.0627:[C11H7N2-H]+;167.0599:[C11H7N2]+;168.0678:[C11H7N2]+H+;169.076:[C11H7N2+H]+H+;170.0793:[C11H8N2+H]+H+;171.0835:[C11H8N2+2H]+H+;184.0748:[C11H8N2O]+;185.0708:[C11H8N2O]+H+;186.0768:[C11H8N2O+H]+H+;193.0759:[C13H10N2-H]+;194.0793:[C13H10N2]+ UHFFFAOYSA NXZSUJKPVSDFNF 715.7073982850131 89.0386_36.9;90.0467_10.2;91.0543_8.9;113.0381_76.0;114.0353_10.2;114.0463_23.9;115.0541_999.0;116.0561_82.5;117.0576_32.6;128.0498_10.4;140.0495_608.1;141.0549_112.9;142.0653_86.9;143.0693_11.1;154.0731_15.2;165.0553_23.9;166.0627_65.2;167.0599_202.0;168.0678_304.0;169.076_890.4;170.0793_110.8;171.0835_10.4;184.0748_13.2;185.0708_86.9;186.0768_9.3;193.0759_586.4;194.0793_73.8 27 46 620 620_CNP0109364 0.9817228957219826 0.9143724632013852 InChI=1S/C12H15ClO/c1-2-8-12(14,9-10-13)11-6-4-3-5-7-11/h2-7,14H,1,8-10H2 348.0;448.0;1324.0;460.0;360.0;360.0;460.0;808.0;1584.0;786.0;1584.0;1584.0;1684.0;1784.0;908.0;808.0;708.0;708.0;808.0;908.0;1784.0 2 117.0576:[C](=[C])[C][C][C][C]Cl;128.0498:[C](=[C])[C][C]([C][C]Cl)[c];136.0789:[c]1[c][c][c]c([c]1)[C]([C][C])[O];140.0495:[C](=[C])[C][C]([C][C]Cl)[c][c];141.0549:[C](=[C])[C][C]([C][C]Cl)[c][c];142.0653:[C](=[C])[C][C]([C][C]Cl)[c][c];143.0693:[C](=[C])[C][C]([C][C]Cl)[c][c];163.0372:[c]1[c][c][c]c([c]1)[C]([C])[C][C]Cl;164.049:[c]1[c][c][c]c([c]1)[C]([C])[C][C]Cl;165.0553:[c]1[c][c][c]c([c]1)[C]([C])[C][C]Cl;166.0627:[c]1[c][c][c]c([c]1)[C]([C])[C][C]Cl;167.0599:[c]1[c][c][c]c([c]1)[C]([C])[C][C]Cl;168.0678:[c]1[c][c][c]c([c]1)[C]([C])[C][C]Cl;169.076:[C](=[C])[C][C]([C][C]Cl)c([c][c])[c];184.0748:[c]1[c][c][c]c([c]1)C([C])([C][C]Cl)[O];185.0708:[c]1[c][c][c]c([c]1)C([C])([C][C]Cl)[O];186.0768:[C](=[C])[C]C([C][C]Cl)(c([c][c])[c])[O];191.0603:[C](=[C])[C][C]([C][C]Cl)c1[c][c][c][c][c]1;192.0685:[C](=[C])[C][C]([C][C]Cl)c1[c][c][c][c][c]1;193.0759:[C](=[C])[C][C]([C][C]Cl)c1[c][c][c][c][c]1;194.0793:[C](=[C])[C][C]([C][C]Cl)c1[c][c][c][c][c]1 210.08114278 CNP0291458 C12H15ClO 117.0576:[C6H8Cl+H]+H+;128.0498:[C7H8Cl]+H+;136.0789:[C9H10O+H]+H+;140.0495:[C8H9Cl]+;141.0549:[C8H9Cl]+H+;142.0653:[C8H9Cl+H]+H+;143.0693:[C8H9Cl+2H]+H+;163.0372:[C10H10Cl-2H]+;164.049:[C10H10Cl-H]+;165.0553:[C10H10Cl]+;166.0627:[C10H10Cl]+H+;167.0599:[C10H10Cl+H]+H+;168.0678:[C10H10Cl+2H]+H+;169.076:[C10H11Cl+2H]+H+;184.0748:[C10H12ClO]+H+;185.0708:[C10H12ClO+H]+H+;186.0768:[C10H13ClO+H]+H+;191.0603:[C12H13Cl-H]+;192.0685:[C12H13Cl]+;193.0759:[C12H13Cl]+H+;194.0793:[C12H13Cl+H]+H+ UHFFFAOYSA UCJCMQUVFCYCEH 677.0412231486275 117.0576_32.6;128.0498_10.4;136.0789_10.4;140.0495_608.1;141.0549_112.9;142.0653_86.9;143.0693_11.1;163.0372_20.2;164.049_12.2;165.0553_23.9;166.0627_65.2;167.0599_202.0;168.0678_304.0;169.076_890.4;184.0748_13.2;185.0708_86.9;186.0768_9.3;191.0603_14.1;192.0685_128.1;193.0759_586.4;194.0793_73.8 21 46 620 620_CNP0291458 0.9861741782221266 0.8550468563940685 InChI=1S/C13H10N2O/c16-13-12(10-6-2-1-3-7-10)14-11-8-4-5-9-15(11)13/h1-9,16H 2450.0;1225.0;1225.0;1325.0;1586.0;1686.0;1786.0;2449.0;2549.0;1584.0;2449.0;1784.0;2449.0;1784.0;1684.0;1584.0;1584.0;1684.0;1784.0;2549.0;2649.0;1224.0;1224.0;1324.0;460.0;360.0;360.0;460.0 2 79.0218:[c]([c])[c]-[c][c][O];89.0386:[c]1[c][c][c]c([c]1)-[c];90.0467:[c]1[c][c][c]c([c]1)-[c];91.0543:[c]1[c][c][c]c([c]1)-[c];114.0353:[c]1[c][c][c]c([c]1)-c([c])[n];116.0561:[c]1[c][c][c]c([c]1)-c([c])[n];117.0576:[c]1[c][c][c]c([c]1)-c([c])[n];128.0498:[c]([c])[c]c([c][c])-[c]n[c][c];140.0495:[c]([c])[c]c([c][c])-[c]n[c][c][c];141.0549:[c]1[c][c]c2nc(-[c][c])[c]n2[c]1;142.0653:[c]([c])[c]c([c][c])-[c]n[c][c][c];143.0693:[c]1[c][c]c2nc(-[c][c])[c]n2[c]1;154.0731:[c]([c])[c]c([c][c])-[c]n[c][c][c][c];164.049:[c]1[c][c]c2nc(-c([c][c])[c])[c]n2[c]1;165.0553:[c]1[c][c]c2nc(-c([c][c])[c])[c]n2[c]1;166.0627:[c]1[c][c]c2nc(-c([c][c])[c])[c]n2[c]1;167.0599:[c]1[c][c]c2nc(-c([c][c])[c])[c]n2[c]1;168.0678:[c]1[c][c]c2nc(-c([c][c])[c])[c]n2[c]1;169.076:[c]1[c][c]c2nc(-c([c][c])[c])[c]n2[c]1;170.0793:[c]1[c][c]c(n[c]-c([c][c])[c][c])n[c]1;171.0835:[c]1[c][c]c(n[c]-c([c][c])[c][c])n[c]1;184.0748:[c]1[c][c]c2nc(-c([c][c])[c])c(n2[c]1)[O];185.0708:[c]1[c][c]c2nc(-c([c][c])[c])c(n2[c]1)[O];186.0768:[c]1[c][c]c2nc(-c([c][c])[c])c(n2[c]1)[O];191.0603:[c]1[c][c][c]c([c]1)-c2[c]n3[c][c][c][c]c3n2;192.0685:[c]1[c][c][c]c([c]1)-c2[c]n3[c][c][c][c]c3n2;193.0759:[c]1[c][c][c]c([c]1)-c2[c]n3[c][c][c][c]c3n2;194.0793:[c]1[c][c][c]c([c]1)-c2[c]n3[c][c][c][c]c3n2 210.07931294 CNP0316513 C13H10N2O 79.0218:[C5H3O]+;89.0386:[C7H5]+;90.0467:[C7H5]+H+;91.0543:[C7H5+H]+H+;114.0353:[C8H4N]+;116.0561:[C8H4N+H]+H+;117.0576:[C8H4N+2H]+H+;128.0498:[C9H6N]+;140.0495:[C10H7N-H]+;141.0549:[C9H4N2]+H+;142.0653:[C10H7N]+H+;143.0693:[C9H4N2+2H]+H+;154.0731:[C11H8N]+;164.049:[C11H6N2-2H]+;165.0553:[C11H6N2-H]+;166.0627:[C11H6N2]+;167.0599:[C11H6N2]+H+;168.0678:[C11H6N2+H]+H+;169.076:[C11H6N2+2H]+H+;170.0793:[C11H8N2+H]+H+;171.0835:[C11H8N2+2H]+H+;184.0748:[C11H8N2O]+;185.0708:[C11H8N2O]+H+;186.0768:[C11H8N2O+H]+H+;191.0603:[C13H8N2-H]+;192.0685:[C13H8N2]+;193.0759:[C13H8N2]+H+;194.0793:[C13H8N2+H]+H+ UHFFFAOYSA FCKZRAMORFDBDE 633.1139582611526 79.0218_11.7;89.0386_36.9;90.0467_10.2;91.0543_8.9;114.0353_10.2;116.0561_82.5;117.0576_32.6;128.0498_10.4;140.0495_608.1;141.0549_112.9;142.0653_86.9;143.0693_11.1;154.0731_15.2;164.049_12.2;165.0553_23.9;166.0627_65.2;167.0599_202.0;168.0678_304.0;169.076_890.4;170.0793_110.8;171.0835_10.4;184.0748_13.2;185.0708_86.9;186.0768_9.3;191.0603_14.1;192.0685_128.1;193.0759_586.4;194.0793_73.8 28 46 620 620_CNP0316513 0.9064478099300676 0.7959557099199908 InChI=1S/C13H10N2O/c1-15-10-6-3-2-5-9(10)14-13-11(15)7-4-8-12(13)16/h2-8H,1H3 2341.0;1406.0;1570.0;1670.0;1770.0;1306.0;1570.0;1001.0;1614.0;960.0;1306.0;1553.0;1453.0;1201.0;1101.0;1001.0;1001.0;960.0;960.0;1060.0;696.0;696.0;796.0;843.0;743.0 2 70.0665:[c]([c])[c]n[C];79.0218:c([c])(-[c][n])n[C];114.0353:[c]1[c][c]c([c][c]1)n[c]-[c];116.0561:[c]1[c][c]c([c][c]1)n[c]-[c];117.0576:[c]1[c][c]c([c][c]1)n[c]-[c];128.0498:[c]1[c][c]c([c][c]1)n[c]-[c][c];140.0495:[c]1[c][c]c([c][c]1)n[c]-[c][c][c];141.0549:[c]1[c][c]c2c([c]1)nc([c])-[c]n2;142.0653:[c]1[c][c][c]c([c]1)n([C])c([c])-[c];143.0693:[c]1[c][c]c2c([c]1)n([C])[c]-[c]n2;154.0731:[c]1[c][c]c([c][c]1)n[c]-[c][c][c][c];163.0372:[c]1[c][c]c([c][c]1)nc2-[c][c][c][c][c]2;164.049:[c]1[c][c]c([c][c]1)nc2-[c][c][c][c][c]2;165.0553:[c]1[c][c]c2c([c]1)nc([c][c][c])-[c]n2;166.0627:[c]1[c][c]c2c([c]1)nc([c][c][c])-[c]n2;167.0599:[c]1[c][c]c2c([c]1)nc([c][c][c])-[c]n2;168.0678:[c]1[c][c]c2c([c]1)nc([c][c][c])-[c]n2;169.076:[c]1[c][c]c2c([c]1)n([C])c([c][c])-[c]n2;170.0793:[c]1[c][c]c2c([c]1)n([C])c([c][c])-[c]n2;171.0835:[c]1[c][c]c2c([c]1)n([C])c([c][c])-[c]n2;184.0748:[c]1[c][c]c2c([c]1)n([C])c([c])-c(c=O)n2;185.0708:[c]1[c][c]c2c([c]1)n([C])c([c])-c(c=O)n2;186.0768:[c]1[c][c]c2c([c]1)n([C])c([c])-c(c=O)n2;193.0759:[c]1[c][c]c2c([c]1)n([C])c-3[c][c][c][c]c3n2;194.0793:[c]1[c][c]c2c([c]1)n([C])c-3[c][c][c][c]c3n2 210.07931294 CNP0170305 C13H10N2O 70.0665:[C4H5N+2H]+H+;79.0218:[C4H4N2-H]+;114.0353:[C8H4N]+;116.0561:[C8H4N+H]+H+;117.0576:[C8H4N+2H]+H+;128.0498:[C9H5N]+H+;140.0495:[C10H6N]+;141.0549:[C9H5N2]+;142.0653:[C10H8N]+;143.0693:[C9H7N2]+;154.0731:[C11H7N]+H+;163.0372:[C12H7N-2H]+;164.049:[C12H7N-H]+;165.0553:[C11H7N2-2H]+;166.0627:[C11H7N2-H]+;167.0599:[C11H7N2]+;168.0678:[C11H7N2]+H+;169.076:[C11H9N2]+;170.0793:[C11H9N2]+H+;171.0835:[C11H9N2+H]+H+;184.0748:[C11H8N2O]+;185.0708:[C11H8N2O]+H+;186.0768:[C11H8N2O+H]+H+;193.0759:[C13H10N2-H]+;194.0793:[C13H10N2]+ UHFFFAOYSA YNCMLFHHXWETLD 589.3602980229691 70.0665_13.2;79.0218_11.7;114.0353_10.2;116.0561_82.5;117.0576_32.6;128.0498_10.4;140.0495_608.1;141.0549_112.9;142.0653_86.9;143.0693_11.1;154.0731_15.2;163.0372_20.2;164.049_12.2;165.0553_23.9;166.0627_65.2;167.0599_202.0;168.0678_304.0;169.076_890.4;170.0793_110.8;171.0835_10.4;184.0748_13.2;185.0708_86.9;186.0768_9.3;193.0759_586.4;194.0793_73.8 25 46 620 620_CNP0170305 0.8729290326975676 0.7362693954693232 InChI=1S/C13H10N2O/c16-13-8-12(11-6-3-7-14-11)15-10-5-2-1-4-9(10)13/h1-8,14H,(H,15,16) 1877.0;1396.0;1496.0;1596.0;1244.0;1044.0;1044.0;1091.0;1968.0;1968.0;2068.0;1920.0;1968.0;2168.0;2068.0;1968.0;1835.0;1060.0;960.0;960.0;1060.0;1224.0;1224.0;1324.0;843.0;743.0 2 79.0218:[c]([c])[c][c]c=O;89.0386:[c]1[c][c]c([c][c]1)[c];90.0467:[c]1[c][c]c([c][c]1)[c];91.0543:[c]1[c][c]c([c][c]1)[c];114.0353:[c]1[c][c][c]c([c]1)n[c][c];116.0561:[c]1[c][c][c]c([c]1)n[c][c];117.0576:[c]1[c][c][c]c([c]1)n[c][c];128.0498:[c]1[c][c]c2c([c]1)n[c][c][c]2;140.0495:[c]1[c][c]c2c([c]1)nc([c][c]2)-[c];141.0549:[c]1[c][c]c2c([c]1)nc([c][c]2)-[c];142.0653:[c]1[c][c]c2c([c]1)nc([c][c]2)-[c];143.0693:[c]1[c][c]nc1-c([c])n[c][c][c];154.0731:[c]1[c][c]c2c([c]1)nc([c][c]2)-[c][c];164.049:[c]1[c][c]c2c([c]1)nc([c][c]2)-[c][c][c];165.0553:[c]1[c][c]c2c([c]1)nc([c][c]2)-[c][c][c];166.0627:[c]1[c][c]c2c([c]1)nc([c][c]2)-[c][c][c];167.0599:[c]1[c][c]c([c][c]1)c([c][c]-[c][c][c])=O;168.0678:[c]1[c][c][c]c([c]1)n[c]-c2[c][c][c]n2;169.076:[c]1[c][c][c]c([c]1)n[c]-c2[c][c][c]n2;170.0793:[c]1[c][c][c]c([c]1)n[c]-c2[c][c][c]n2;171.0835:[c]1[c][c][c]c([c]1)n[c]-c2[c][c][c]n2;184.0748:[c]([c])c1[c]c([c]c(-c2[c][c][c]n2)n1)=O;185.0708:[c]([c])c1[c]c([c]c(-c2[c][c][c]n2)n1)=O;186.0768:[c]([c])c1[c]c([c]c(-c2[c][c][c]n2)n1)=O;193.0759:[c]1[c][c]c2c([c]1)nc([c][c]2)-c3[c][c][c]n3;194.0793:[c]1[c][c]c2c([c]1)nc([c][c]2)-c3[c][c][c]n3 210.07931294 CNP0216662 C13H10N2O 79.0218:[C5H2O]+H+;89.0386:[C7H4]+H+;90.0467:[C7H4+H]+H+;91.0543:[C7H4+2H]+H+;114.0353:[C8H6N-2H]+;116.0561:[C8H6N]+;117.0576:[C8H6N]+H+;128.0498:[C9H6N]+;140.0495:[C10H6N]+;141.0549:[C10H6N]+H+;142.0653:[C10H6N+H]+H+;143.0693:[C9H7N2]+;154.0731:[C11H7N]+H+;164.049:[C12H8N-2H]+;165.0553:[C12H8N-H]+;166.0627:[C12H8N]+;167.0599:[C12H7O]+;168.0678:[C11H9N2-H]+;169.076:[C11H9N2]+;170.0793:[C11H9N2]+H+;171.0835:[C11H9N2+H]+H+;184.0748:[C11H8N2O]+;185.0708:[C11H8N2O]+H+;186.0768:[C11H8N2O+H]+H+;193.0759:[C13H10N2-H]+;194.0793:[C13H10N2]+ UHFFFAOYSA FXVAPTYMWWKGAK 545.1659494755179 79.0218_11.7;89.0386_36.9;90.0467_10.2;91.0543_8.9;114.0353_10.2;116.0561_82.5;117.0576_32.6;128.0498_10.4;140.0495_608.1;141.0549_112.9;142.0653_86.9;143.0693_11.1;154.0731_15.2;164.049_12.2;165.0553_23.9;166.0627_65.2;167.0599_202.0;168.0678_304.0;169.076_890.4;170.0793_110.8;171.0835_10.4;184.0748_13.2;185.0708_86.9;186.0768_9.3;193.0759_586.4;194.0793_73.8 26 46 620 620_CNP0216662 0.8386477108061735 0.7117285698815715 InChI=1S/C12H15ClO/c1-8-5-6-10(9(2)7-8)11(14)12(3,4)13/h5-7H,1-4H3 448.0;796.0;696.0;696.0;1291.0;1191.0;2167.0;1967.0;1562.0;2067.0;1967.0;1967.0;2067.0;2167.0;2067.0;1967.0;1967.0;1967.0;2067.0;2167.0;1224.0;1224.0;1324.0;843.0;743.0 2 79.0218:[C]([C])([C])Cl;89.0386:[c]1[c][c][c]c([C])[c]1;90.0467:[c]1[c][c][c]c([C])[c]1;91.0543:[c]1[c][c][c]c([C])[c]1;115.0541:[c]1[c]c([C])[c]c([C])c1[C];116.0561:[c]1[c]c([C])[c]c([C])c1[C];117.0576:[c]([c])[C]C([C])([C])Cl;128.0498:[c]([c])[c][C]C([C])([C])Cl;136.0789:c([C])([c])c([c])C([C]([C])[C])=O;140.0495:[c]([C])c([c])[C]C([C])([C])Cl;141.0549:[c]([C])c([c])[C]C([C])([C])Cl;142.0653:[c]([C])c([c])[C]C([C])([C])Cl;143.0693:[c]([C])c([c])[C]C([C])([C])Cl;165.0553:[c]([c])c(c([C])[c])[C]C([C])([C])Cl;166.0627:[c]([c])c(c([C])[c])[C]C([C])([C])Cl;167.0599:[c]([c])c(c([C])[c])[C]C([C])([C])Cl;168.0678:[c]([c])c(c([C])[c])[C]C([C])([C])Cl;169.076:[c]([C])[c]c([C])[c][C]C([C])([C])Cl;170.0793:[c]([C])[c]c([C])[c][C]C([C])([C])Cl;171.0835:[c]([C])[c]c([C])[c][C]C([C])([C])Cl;184.0748:[c]([c])c(c([C])[c])C(C([C])([C])Cl)=O;185.0708:[c]([C])[c]c([C])[c]C(C([C])([C])Cl)=O;186.0768:[c]([C])[c]c([C])[c]C(C([C])([C])Cl)=O;193.0759:[c]1[c]c([C])[c]c([C])c1[C]C([C])([C])Cl;194.0793:[c]1[c]c([C])[c]c([C])c1[C]C([C])([C])Cl 210.08114278 CNP0076117 C12H15ClO 79.0218:[C3H6Cl+H]+H+;89.0386:[C7H6-H]+;90.0467:[C7H6]+;91.0543:[C7H6]+H+;115.0541:[C9H9-2H]+;116.0561:[C9H9-H]+;117.0576:[C6H7Cl+2H]+H+;128.0498:[C7H8Cl]+H+;136.0789:[C9H11O]+H+;140.0495:[C8H10Cl-H]+;141.0549:[C8H10Cl]+;142.0653:[C8H10Cl]+H+;143.0693:[C8H10Cl+H]+H+;165.0553:[C10H12Cl-2H]+;166.0627:[C10H12Cl-H]+;167.0599:[C10H12Cl]+;168.0678:[C10H12Cl]+H+;169.076:[C10H13Cl]+H+;170.0793:[C10H13Cl+H]+H+;171.0835:[C10H13Cl+2H]+H+;184.0748:[C10H12ClO]+H+;185.0708:[C10H13ClO]+H+;186.0768:[C10H13ClO+H]+H+;193.0759:[C12H15Cl-H]+;194.0793:[C12H15Cl]+ UHFFFAOYSA FRXUQBIZUYXNKL 526.9948526395132 79.0218_11.7;89.0386_36.9;90.0467_10.2;91.0543_8.9;115.0541_999.0;116.0561_82.5;117.0576_32.6;128.0498_10.4;136.0789_10.4;140.0495_608.1;141.0549_112.9;142.0653_86.9;143.0693_11.1;165.0553_23.9;166.0627_65.2;167.0599_202.0;168.0678_304.0;169.076_890.4;170.0793_110.8;171.0835_10.4;184.0748_13.2;185.0708_86.9;186.0768_9.3;193.0759_586.4;194.0793_73.8 25 46 620 620_CNP0076117 0.8660177983288977 0.6679191992721938 InChI=1S/C12H15ClO/c1-2-3-4-5-10-6-8-11(9-7-10)12(13)14/h6-9H,2-5H2,1H3 2067.0;1562.0;2167.0;796.0;1224.0;696.0;1224.0;696.0;1324.0;843.0;896.0;743.0;348.0;1291.0;1291.0;1191.0;1091.0;1091.0;1191.0;1291.0;1967.0 2 79.0218:[c]([c])c([c])[C]=O;89.0386:[c]1[c]c([C])[c][c][c]1;90.0467:[c]1[c]c([C])[c][c][c]1;91.0543:[c]1[c]c([C])[c][c][c]1;116.0561:[C]([C])[C]c1[c][c][c][c][c]1;138.9897:[c]1[c][c][c][c]c1C(Cl)=O;140.0495:[c]1[c]c([C])[c][c]c1[C]Cl;163.0372:[C]([C])[C]c1[c][c]c([c][c]1)[C]Cl;164.049:[C]([C])[C]c1[c][c]c([c][c]1)[C]Cl;165.0553:[C]([C])[C]c1[c][c]c([c][c]1)[C]Cl;166.0627:[C]([C])[C]c1[c][c]c([c][c]1)[C]Cl;167.0599:[C]([C])[C]c1[c][c]c([c][c]1)[C]Cl;168.0678:[C]([C])[C]c1[c][c]c([c][c]1)[C]Cl;169.076:[C]([C])[C][C][C][c][c][c][c][C]Cl;170.0793:[C]([C])[C][C][C][c][c][c][c][C]Cl;171.0835:[C]([C])[C][C][C][c][c][c][c][C]Cl;184.0748:[C]([C])[C][C][C][c][c][c][c]C(Cl)=O;185.0708:[C]([C])[C][C][C][c][c][c][c]C(Cl)=O;186.0768:[C]([C])[C][C][C][c][c][c][c]C(Cl)=O;193.0759:[C]([C])[C][C][C]c1[c][c]c([c][c]1)[C]Cl;194.0793:[C]([C])[C][C][C]c1[c][c]c([c][c]1)[C]Cl 210.08114278 CNP0106614 C12H15ClO 79.0218:[C5H3O]+;89.0386:[C7H6-H]+;90.0467:[C7H6]+;91.0543:[C7H6]+H+;116.0561:[C9H10-2H]+;138.9897:[C7H4ClO]+;140.0495:[C8H6Cl+2H]+H+;163.0372:[C10H10Cl-2H]+;164.049:[C10H10Cl-H]+;165.0553:[C10H10Cl]+;166.0627:[C10H10Cl]+H+;167.0599:[C10H10Cl+H]+H+;168.0678:[C10H10Cl+2H]+H+;169.076:[C10H13Cl]+H+;170.0793:[C10H13Cl+H]+H+;171.0835:[C10H13Cl+2H]+H+;184.0748:[C10H13ClO]+;185.0708:[C10H13ClO]+H+;186.0768:[C10H13ClO+H]+H+;193.0759:[C12H15Cl-H]+;194.0793:[C12H15Cl]+ UHFFFAOYSA FBBRKYLXMNQFQU 494.5564852821925 79.0218_11.7;89.0386_36.9;90.0467_10.2;91.0543_8.9;116.0561_82.5;138.9897_10.6;140.0495_608.1;163.0372_20.2;164.049_12.2;165.0553_23.9;166.0627_65.2;167.0599_202.0;168.0678_304.0;169.076_890.4;170.0793_110.8;171.0835_10.4;184.0748_13.2;185.0708_86.9;186.0768_9.3;193.0759_586.4;194.0793_73.8 21 46 620 620_CNP0106614 0.8456289011658239 0.6073506076494055 InChI=1S/C13H10N2O/c1-10(8-14)12(9-15)7-11-3-5-13(16-2)6-4-11/h3-7H,1H2,2H3 1424.0;972.0;1072.0;1172.0;1672.0;1572.0;1672.0;808.0;1672.0;1224.0;1572.0;1324.0;808.0;1072.0;972.0;972.0;1072.0;1172.0;1224.0;1324.0;1238.0;1238.0;348.0;348.0;1324.0 2 79.0218:[C](C#N)[C]C#N;89.0386:[c]1[c]c([c][c][c]1)[C];90.0467:[c]1[c]c([c][c][c]1)[C];91.0543:[c]1[c]c([c][c][c]1)[C];114.0353:[c][c][c][C]=C(C#N)[C]=[C];116.0561:[c][c][c][C]=C(C#N)[C]=[C];117.0576:[c][c][c][C]=C(C#N)[C]=[C];128.0498:[c]1[c]c([c][c][c]1)[C]=[C]C#N;140.0495:[c][c]c([c][c])[C]=C(C#N)[C]=[C];141.0549:C(=[C])(C#N)C(=[C]c([c])[c])C#N;142.0653:[c][c]c([c][c])[C]=C(C#N)[C]=[C];143.0693:C(=[C])(C#N)C(=[C]c([c])[c])C#N;154.0731:[c]1[c]c([c][c][c]1)[C]=C(C#N)[C]=[C];163.0372:[c]1[c]c([c][c][c]1)[C]=C(C#N)[C]C#N;164.049:[c]1[c]c([c][c][c]1)[C]=C(C#N)[C]C#N;165.0553:[c]1[c]c([c][c][c]1)[C]=C(C#N)[C]C#N;166.0627:[c]1[c]c([c][c][c]1)[C]=C(C#N)[C]C#N;167.0599:[c]1[c]c([c][c][c]1)[C]=C(C#N)[C]C#N;168.0678:[c][c]c([c][c])[C]=C(C#N)C(=[C])C#N;169.076:[c][c]c([c][c])[C]=C(C#N)C(=[C])C#N;170.0793:[c]1[c]c([c][c]c1O[C])[C]=C([C])[C]=[C];171.0835:[c]1[c]c([c][c]c1O[C])[C]=C([C])[C]=[C];184.0748:[c]1[c]c([c][c]c1O[C])[C]=C(C#N)[C]=[C];185.0708:[c]1[c]c([c][c]c1O[C])[C]=C(C#N)[C]=[C];186.0768:[c]([c][c][C]=C(C#N)C(=[C])C#N)[c]O[C] 210.07931294 CNP0339227 C13H10N2O 79.0218:[C4N2+2H]+H+;89.0386:[C7H4]+H+;90.0467:[C7H4+H]+H+;91.0543:[C7H4+2H]+H+;114.0353:[C8H5N-H]+;116.0561:[C8H5N]+H+;117.0576:[C8H5N+H]+H+;128.0498:[C9H4N+H]+H+;140.0495:[C10H7N-H]+;141.0549:[C9H5N2]+;142.0653:[C10H7N]+H+;143.0693:[C9H5N2+H]+H+;154.0731:[C11H6N+H]+H+;163.0372:[C11H4N2-H]+;164.049:[C11H4N2]+;165.0553:[C11H4N2]+H+;166.0627:[C11H4N2+H]+H+;167.0599:[C11H4N2+2H]+H+;168.0678:[C11H7N2]+H+;169.076:[C11H7N2+H]+H+;170.0793:[C12H10O]+;171.0835:[C12H10O]+H+;184.0748:[C12H10NO]+;185.0708:[C12H10NO]+H+;186.0768:[C11H8N2O+H]+H+ UHFFFAOYSA WMAAEZUGBIURNJ 449.7088602639284 79.0218_11.7;89.0386_36.9;90.0467_10.2;91.0543_8.9;114.0353_10.2;116.0561_82.5;117.0576_32.6;128.0498_10.4;140.0495_608.1;141.0549_112.9;142.0653_86.9;143.0693_11.1;154.0731_15.2;163.0372_20.2;164.049_12.2;165.0553_23.9;166.0627_65.2;167.0599_202.0;168.0678_304.0;169.076_890.4;170.0793_110.8;171.0835_10.4;184.0748_13.2;185.0708_86.9;186.0768_9.3 25 46 620 620_CNP0339227 0.8258770349608914 0.4747602390246892 InChI=1S/C13H10N2O/c1-16-12-8-4-7-11-13(12)15-10-6-3-2-5-9(10)14-11/h2-8H,1H3 2450.0;1224.0;1224.0;1324.0;2450.0;2448.0;2448.0;2449.0;2450.0;1224.0;2449.0;1324.0;2450.0;1686.0;1586.0;1584.0;1324.0;1224.0;1224.0;1324.0 2 79.0218:[c]([c])c([c][n])[n];114.0353:[c]1[c][c][c]c([c]1)n[c][c];116.0561:[c][c][c][c]n[c][c][c][c];117.0576:[c][c][c][c]n[c][c][c][c];128.0498:[c]([c])c([c][c][c])n[c][c][c];140.0495:[c]1[c][c][c]c([c]1)n[c][c][c][c];141.0549:[c]1[c][c]c2c([c]1)n[c]c([c])n2;142.0653:[c]([c])c([c][c][c])n[c][c][c][c];143.0693:[c]1[c][c]c2c([c]1)n[c]c([c])n2;154.0731:[c]1[c][c][c]c([c]1)n[c][c][c][c][c];163.0372:[c]1[c][c][c]c([c]1)nc2[c][c][c][c][c]2;164.049:[c]1[c][c][c]c([c]1)nc2[c][c][c][c][c]2;165.0553:[c]([c])c1c([c])nc2[c][c][c][c]c2n1;166.0627:[c]1[c][c]c2c([c]1)n[c]c([c][c][c])n2;167.0599:[c]1[c][c]c2c([c]1)n[c]c([c][c][c])n2;168.0678:[c]1[c][c]c2c([c]1)n[c]c([c][c][c])n2;169.076:[c]1[c][c]c2c([c]1)n[c]c([c][c][c])n2;184.0748:[c]([c])c1[c]nc2[c][c][c]c(c2n1)O[C];185.0708:[c]([c])c1[c]nc2[c][c][c]c(c2n1)O[C];186.0768:[c]([c])c1[c]nc2[c][c][c]c(c2n1)O[C] 210.07931294 CNP0103979 C13H10N2O 79.0218:[C4H2N2]+H+;114.0353:[C8H4N]+;116.0561:[C8H6N]+;117.0576:[C8H6N]+H+;128.0498:[C9H6N]+;140.0495:[C10H6N]+;141.0549:[C9H5N2]+;142.0653:[C10H7N]+H+;143.0693:[C9H5N2+H]+H+;154.0731:[C11H7N]+H+;163.0372:[C12H6N-H]+;164.049:[C12H6N]+;165.0553:[C11H5N2]+;166.0627:[C11H7N2-H]+;167.0599:[C11H7N2]+;168.0678:[C11H7N2]+H+;169.076:[C11H7N2+H]+H+;184.0748:[C11H8N2O]+;185.0708:[C11H8N2O]+H+;186.0768:[C11H8N2O+H]+H+ UHFFFAOYSA ZYDGCYWJDWIJCS 351.53317260475814 79.0218_11.7;114.0353_10.2;116.0561_82.5;117.0576_32.6;128.0498_10.4;140.0495_608.1;141.0549_112.9;142.0653_86.9;143.0693_11.1;154.0731_15.2;163.0372_20.2;164.049_12.2;165.0553_23.9;166.0627_65.2;167.0599_202.0;168.0678_304.0;169.076_890.4;184.0748_13.2;185.0708_86.9;186.0768_9.3 20 46 620 620_CNP0103979 0.701011407585788 0.4744557326470969 InChI=1S/C13H10N2O/c1-16-9-6-7-12-13(8-9)15-11-5-3-2-4-10(11)14-12/h2-8H,1H3 2450.0;1224.0;1224.0;1324.0;2450.0;2448.0;2448.0;2449.0;2450.0;1224.0;2550.0;1324.0;2450.0;1686.0;1586.0;1584.0;1324.0;1224.0;1224.0;1324.0 2 79.0218:[c]([c])c([c][n])[n];114.0353:[c]1[c][c][c]c([c]1)n[c][c];116.0561:[c]([c][c][c]n[c][c][c])[c];117.0576:[c]([c][c][c]n[c][c][c])[c];128.0498:[c]([c])c([c][c][c])n[c][c][c];140.0495:[c]1[c][c][c]c([c]1)nc([c])[c][c];141.0549:[c]1[c][c]c2c([c]1)n[c]c([c])n2;142.0653:[c]1[c][c][c]c([c]1)nc([c])[c][c];143.0693:[c]1[c][c]c2c([c]1)n[c]c([c])n2;154.0731:[c]1[c][c][c]c([c]1)nc([c])[c][c][c];163.0372:[c]1[c][c][c]c([c]1)nc2[c][c][c][c][c]2;164.049:[c]1[c][c][c]c([c]1)nc2[c][c][c][c][c]2;165.0553:[c]([c])c1c([c])nc2[c][c][c][c]c2n1;166.0627:[c]1[c][c]c2c([c]1)nc([c])c([c][c])n2;167.0599:[c]1[c][c]c2c([c]1)nc([c])c([c][c])n2;168.0678:[c]1[c][c]c2c([c]1)nc([c])c([c][c])n2;169.076:[c]1[c][c]c2c([c]1)nc([c])c([c][c])n2;184.0748:[c]([c])c1[c]nc2[c][c]c([c]c2n1)O[C];185.0708:[c]([c])c1[c]nc2[c][c]c([c]c2n1)O[C];186.0768:[c]([c])c1[c]nc2[c][c]c([c]c2n1)O[C] 210.07931294 CNP0193652 C13H10N2O 79.0218:[C4H2N2]+H+;114.0353:[C8H4N]+;116.0561:[C8H6N]+;117.0576:[C8H6N]+H+;128.0498:[C9H6N]+;140.0495:[C10H6N]+;141.0549:[C9H5N2]+;142.0653:[C10H6N+H]+H+;143.0693:[C9H5N2+H]+H+;154.0731:[C11H7N]+H+;163.0372:[C12H6N-H]+;164.049:[C12H6N]+;165.0553:[C11H5N2]+;166.0627:[C11H7N2-H]+;167.0599:[C11H7N2]+;168.0678:[C11H7N2]+H+;169.076:[C11H7N2+H]+H+;184.0748:[C11H8N2O]+;185.0708:[C11H8N2O]+H+;186.0768:[C11H8N2O+H]+H+ UHFFFAOYSA YGSXHEXJOFMTHZ 351.3077028113876 79.0218_11.7;114.0353_10.2;116.0561_82.5;117.0576_32.6;128.0498_10.4;140.0495_608.1;141.0549_112.9;142.0653_86.9;143.0693_11.1;154.0731_15.2;163.0372_20.2;164.049_12.2;165.0553_23.9;166.0627_65.2;167.0599_202.0;168.0678_304.0;169.076_890.4;184.0748_13.2;185.0708_86.9;186.0768_9.3 20 46 620 620_CNP0193652 0.7012255041951052 1.0 InChI=1S/C14H20O2/c1-3-5-7-8-10-14(16)12-11-13(15)9-6-4-2/h2,11-16H,3,5,7-8,10H2,1H3 348.0;696.0;808.0;708.0;696.0;348.0;448.0 2 79.0201:C(#[C])C#C[C][O];95.0852:[C]([C])[C][C][C][C][C];101.0956:[C]([C])[C][C][C][C][O];105.0449:C(#[C])C#C[C]([C]=[C])[O];107.0489:C(#[C])C#C[C]([C]=[C])[O];139.0759:C(#[C])[C]([C]=[C][C]([C][C])[O])[O];145.0649:C(#[C])C#C[C][C]=[C][C]([C][C])[O] 220.14632988 CNP0289927 C14H20O2 79.0201:[C5H3O]+;95.0852:[C7H12-H]+;101.0956:[C6H12O]+H+;105.0449:[C7H5O]+;107.0489:[C7H5O+H]+H+;139.0759:[C8H10O2]+H+;145.0649:[C10H9O]+ UHFFFAOYSA AGXXOOILRXZQTH 212.28620355916564 79.0201_195.5;95.0852_221.5;101.0956_204.1;105.0449_251.9;107.0489_434.3;139.0759_247.6;145.0649_564.7 7 36 877 877_CNP0289927 0.8981673989353347 0.9617769169951772 InChI=1S/C14H20O2/c1-2-3-4-5-6-7-8-9-10-11-13-16-14-12-15/h2,15H,1,3-7,12-14H2 708.0;448.0;696.0;696.0;896.0;696.0;708.0 2 79.0201:C(#[C])C#C[C][O];91.055:[C]([C])[C]C#CC#[C];95.0852:[C]([C])[C][C][C]C#[C];105.0449:C([C])#CC#C[C]O[C];107.0489:[C]([C])C#CC#C[C][O];139.0759:C([C])#CC#C[C]O[C][C][O];145.0649:[C]([C])[C][C]C#CC#C[C]O[C] 220.14632988 CNP0104274 C14H20O2 79.0201:[C5H2O]+H+;91.055:[C7H6]+H+;95.0852:[C7H10]+H+;105.0449:[C7H5O]+;107.0489:[C7H6O]+H+;139.0759:[C8H9O2+H]+H+;145.0649:[C10H11O-2H]+ UHFFFAOYSA KEDZJDWXYPLFCE 204.17197037974495 79.0201_195.5;91.055_564.7;95.0852_221.5;105.0449_251.9;107.0489_434.3;139.0759_247.6;145.0649_564.7 7 36 877 877_CNP0104274 0.859782532987563 0.9446824151553544 InChI=1S/C14H20O2/c1-2-3-4-5-6-8-12-9-7-10-14(16)13(12)11-15/h4-8,10,12-13,15H,2-3,9,11H2,1H3 1144.0;612.0;1244.0;348.0;696.0;908.0;708.0 2 79.0201:[C][C]=[C]C([C])=O;91.055:[C]([C])[C]=[C][C]=[C][C];95.0852:[C]([C])[C][C]=[C][C]=[C];105.0449:[C]1[C]=[C]C([C]([C])[C]1)=O;107.0489:[C]1[C]=[C]C([C]([C])[C]1)=O;139.0759:[C]1[C]=[C]C([C]([C][O])[C]1[C])=O;145.0649:[C](=[C])[C]=[C][C]1[C][C]=[C]C([C]1)=O 220.14632988 CNP0304020 C14H20O2 79.0201:[C5H4O-H]+;91.055:[C7H9-2H]+;95.0852:[C7H11]+;105.0449:[C7H7O-2H]+;107.0489:[C7H7O]+;139.0759:[C8H10O2]+H+;145.0649:[C10H9O]+ UHFFFAOYSA UBYAOVYCJUQGIG 200.54304348243377 79.0201_195.5;91.055_564.7;95.0852_221.5;105.0449_251.9;107.0489_434.3;139.0759_247.6;145.0649_564.7 7 36 877 877_CNP0304020 0.9492704706323882 0.9345388954896724 InChI=1S/C14H20O2/c1-11-6-8-12(9-7-11)13(15)5-4-10-14(2,3)16/h4,6-10,13,15-16H,5H2,1-3H3 1772.0;1572.0;348.0;796.0;448.0;796.0;696.0 2 79.0201:[c]([c])c([c])[C][O];91.055:[c]1[c]c([C])[c][c][c]1;101.0956:[C][C]=[C]C([C])([C])[O];105.0449:[c]1[c][c][c][c]c1[C][O];107.0489:[c]1[c][c][c][c]c1[C][O];139.0759:[C]([C]=[C][C]([C])[O])[C]([c][c])[O];145.0649:[C]([C]=[C])[C](c1[c][c][c][c][c]1)[O] 220.14632988 CNP0359387 C14H20O2 79.0201:[C5H5O-2H]+;91.055:[C7H7]+;101.0956:[C6H11O+H]+H+;105.0449:[C7H6O-H]+;107.0489:[C7H6O]+H+;139.0759:[C8H11O2]+;145.0649:[C10H10O-H]+ UHFFFAOYSA ATTVREPYACEHQX 198.3897142018784 79.0201_195.5;91.055_564.7;101.0956_204.1;105.0449_251.9;107.0489_434.3;139.0759_247.6;145.0649_564.7 7 36 877 877_CNP0359387 0.8827198550759054 0.9191991982114996 InChI=1S/C14H20O2/c1-4-12(2)9-7-5-6-8-10-14(16)11-13(3)15/h5-12,16H,4H2,1-3H3 1072.0;448.0;1160.0;696.0;708.0;1072.0;960.0 2 79.0201:C([C])([C]=[C][C])=O;91.055:[C](=[C][C]=[C][C][C])[C];95.0852:[C]=[C][C]=[C][C]([C])[C];105.0449:[C]([C])=[C][C]=[C]C([C])=O;107.0489:[C](=[C][C])[C]=[C]C(=[C])[O];139.0759:[C](=[C])[C]=[C]C(=[C]C([C])=O)[O];145.0649:[C](=[C][C]=[C])[C]=[C][C]=[C]C([C])=O 220.14632988 CNP0260002 C14H20O2 79.0201:[C5H4O-H]+;91.055:[C7H9-2H]+;95.0852:[C7H10]+H+;105.0449:[C7H6O-H]+;107.0489:[C7H7O]+;139.0759:[C8H9O2+H]+H+;145.0649:[C10H9O]+ UHFFFAOYSA MREIRTWZXYCJLD 195.13330810294823 79.0201_195.5;91.055_564.7;95.0852_221.5;105.0449_251.9;107.0489_434.3;139.0759_247.6;145.0649_564.7 7 36 877 877_CNP0260002 0.8860273189398307 0.904323042909375 InChI=1S/C14H20O2/c1-3-5-6-8-13-9-7-10-14(16-13)11-12(15)4-2/h2,11,13H,3,5-10H2,1H3 708.0;696.0;1451.0;1256.0;1268.0;708.0;808.0;708.0 2 79.0201:C(#[C])C([C]=[C])=O;91.055:C(#[C])[C][C]=[C][C][C];95.0852:[C]([C])[C][C][C][C][C];101.0956:[C]([C])[C][C][C][C][O];105.0449:C(#[C])C([C]=[C][C][C])=O;107.0489:C(#[C])C([C]=[C][C][C])=O;139.0759:[C]1[C][C]C(=[C][C]=O)O[C]1[C];145.0649:C(#[C])C([C]=[C][C][C][C][C][C])=O 220.14632988 CNP0207151 C14H20O2 79.0201:[C5H2O]+H+;91.055:[C7H6]+H+;95.0852:[C7H13-2H]+;101.0956:[C6H12O]+H+;105.0449:[C7H6O-H]+;107.0489:[C7H6O]+H+;139.0759:[C8H10O2]+H+;145.0649:[C10H11O-2H]+ UHFFFAOYSA SODAWQYBFIAKRW 191.97530557030368 79.0201_195.5;91.055_564.7;95.0852_221.5;101.0956_204.1;105.0449_251.9;107.0489_434.3;139.0759_247.6;145.0649_564.7 8 36 877 877_CNP0207151 0.864934539796882 0.9033553312560738 InChI=1S/C14H20O2/c1-13(2,16)10-4-6-14(3)7-5-12(15)9-11(14)8-10/h5,7,9-10,16H,4,6,8H2,1-3H3 1392.0;1392.0;1439.0;1156.0;796.0;696.0;796.0;696.0 2 79.0201:[C]=[C]C([C]=[C])=O;91.055:[C]1=[C][C][C]=[C][C]1[C];95.0852:[C][C][C]([C])[C]([C])[C];101.0956:[C]([C])([C])C([C])([C])[O];105.0449:[C]1=[C]C([C]=[C][C]1[C])=O;107.0489:[C]1=[C]C([C]=[C][C]1[C])=O;139.0759:[C]([C][C]=[C][C]=O)C([C])([C])[O];145.0649:[C]1[C][C][C]C2=[C]C([C]=[C][C]12)=O 220.14632988 CNP0424927 C14H20O2 79.0201:[C5H3O]+;91.055:[C7H6]+H+;95.0852:[C7H12-H]+;101.0956:[C6H12O]+H+;105.0449:[C7H6O-H]+;107.0489:[C7H6O]+H+;139.0759:[C8H11O2]+;145.0649:[C10H10O-H]+ UHFFFAOYSA KFDQDHUQXSNVFJ 191.7698737372844 79.0201_195.5;91.055_564.7;95.0852_221.5;101.0956_204.1;105.0449_251.9;107.0489_434.3;139.0759_247.6;145.0649_564.7 8 36 877 877_CNP0424927 0.9014831457009707 0.8872832667710376 InChI=1S/C14H20O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h2-4,9-13H2,1H3,(H,15,16) 348.0;696.0;796.0;708.0;1191.0;1397.0 2 91.055:[C]([C])[C]C#CC#[C];95.0852:C(#[C])[C][C][C][C][C];101.0956:[C]([C])[C][C][C][C][O];107.0489:[C]([C])[C][C][C][C][C]=O;139.0759:C(#[C])[C][C][C][C][C]C(=O)[O];145.0649:C(#[C])C#C[C][C][C][C][C][C]=O 220.14632988 CNP0184713 C14H20O2 91.055:[C7H6]+H+;95.0852:[C7H9+H]+H+;101.0956:[C6H11O+H]+H+;107.0489:[C7H9O-2H]+;139.0759:[C8H11O2]+;145.0649:[C10H9O]+ UHFFFAOYSA UDDQRZKIDJCZJF 188.357996184398 91.055_564.7;95.0852_221.5;101.0956_204.1;107.0489_434.3;139.0759_247.6;145.0649_564.7 6 36 877 877_CNP0184713 0.8250288347506006 0.8671052315007792 InChI=1S/C14H20O2/c15-10-11-16-14-8-6-13(7-9-14)12-4-2-1-3-5-12/h6-9,12,15H,1-5,10-11H2 1672.0;448.0;1156.0;1224.0;1144.0;796.0;696.0 2 79.0201:[c]([c])c([c])O[C];91.055:[c]1[c]c([c][c][c]1)[C];95.0852:[C]1[C][C][C][C]([C]1)[c];105.0449:[c]1[c][c][c][c]c1O[C];107.0489:[c]1[c][c][c][c]c1O[C];139.0759:[c]1[c][c][c][c]c1O[C][C][O];145.0649:[C]([C])[C]c1[c][c]c([c][c]1)O[C] 220.14632988 CNP0255584 C14H20O2 79.0201:[C5H4O-H]+;91.055:[C7H5+H]+H+;95.0852:[C7H11]+;105.0449:[C7H6O-H]+;107.0489:[C7H6O]+H+;139.0759:[C8H9O2+H]+H+;145.0649:[C10H10O-H]+ UHFFFAOYSA CPWZXPYBVCANNT 184.07447768159187 79.0201_195.5;91.055_564.7;95.0852_221.5;105.0449_251.9;107.0489_434.3;139.0759_247.6;145.0649_564.7 7 36 877 877_CNP0255584 0.8850408366211066 0.8372984170790864 InChI=1S/C14H20O2/c1-10(2)5-6-13-9-12(11(3)16-4)7-8-14(13)15/h5,7-9,11,15H,6H2,1-4H3 1672.0;896.0;1684.0;1224.0;796.0;796.0;696.0 2 79.0201:[c]([c][c][c])[c][O];91.055:[C]([C]=C([C])[C])[c][c];95.0852:[C]([C]=C([C])[C])[c][c];105.0449:[c]1[c][c][c]c([C])c1[O];107.0489:[c]1[c][c][c]c([C])c1[O];139.0759:[c]1[c]c([c][c]c1[O])[C]O[C];145.0649:[C]([C]=[C][C])c1[c][c][c][c]c1[O] 220.14632988 CNP0248275 C14H20O2 79.0201:[C5H4O-H]+;91.055:[C7H8-H]+;95.0852:[C7H10]+H+;105.0449:[C7H6O-H]+;107.0489:[C7H6O]+H+;139.0759:[C8H8O2+2H]+H+;145.0649:[C10H10O-H]+ UHFFFAOYSA JCQQBIJQJDCOAB 177.7469022078181 79.0201_195.5;91.055_564.7;95.0852_221.5;105.0449_251.9;107.0489_434.3;139.0759_247.6;145.0649_564.7 7 36 877 877_CNP0248275 0.8225613158953577 0.834588544082047 InChI=1S/C14H20O2/c1-12(2)9-11-16-14-7-5-13(6-8-14)4-3-10-15/h5-9,15H,3-4,10-11H2,1-2H3 1684.0;1572.0;708.0;1772.0;796.0;796.0;696.0 2 79.0201:[c]([c])c([c][c])[O];91.055:[c]1[c]c([C])[c][c][c]1;95.0852:[C]([C])c([c][c])[c][c];105.0449:[c]1[c][c][c][c]c1O[C];107.0489:[c]1[c][c][c][c]c1O[C];139.0759:[C]([C][C][O])[c][c][c][c]O[C];145.0649:[c]1[c][c][c][c]c1O[C][C]=[C][C] 220.14632988 CNP0143034 C14H20O2 79.0201:[C5H4O-H]+;91.055:[C7H6]+H+;95.0852:[C7H8+2H]+H+;105.0449:[C7H6O-H]+;107.0489:[C7H6O]+H+;139.0759:[C8H11O2]+;145.0649:[C10H10O-H]+ UHFFFAOYSA JYSMWPSRMOZRPR 177.1716335571491 79.0201_195.5;91.055_564.7;95.0852_221.5;105.0449_251.9;107.0489_434.3;139.0759_247.6;145.0649_564.7 7 36 877 877_CNP0143034 0.8762868935514951 0.8190123550275922 InChI=1S/C14H20O2/c1-3-5-7-8-10-12-14(16)13(15)11-9-6-4-2/h2-3,13-16H,1,5,7-8,10-12H2 1285.0;448.0;908.0;696.0;708.0;808.0 2 79.0201:C([C])#C[C][C][O];101.0956:[C]([C])[C][C][C][C][O];105.0449:C(#[C])C#C[C][C][C][O];107.0489:C(#[C])C#C[C][C][C][O];139.0759:C(#[C])C#C[C][C]([C]([C])[O])[O];145.0649:C(#[C])C#C[C][C][C]([C][C][C])[O] 220.14632988 CNP0299291 C14H20O2 79.0201:[C5H4O-H]+;101.0956:[C6H12O]+H+;105.0449:[C7H5O]+;107.0489:[C7H5O+H]+H+;139.0759:[C8H9O2+H]+H+;145.0649:[C10H11O-2H]+ UHFFFAOYSA WOVGAQBKTGZPTO 173.86502351685908 79.0201_195.5;101.0956_204.1;105.0449_251.9;107.0489_434.3;139.0759_247.6;145.0649_564.7 6 36 877 877_CNP0299291 0.7869957841606441 0.8170901540557125 InChI=1S/C14H20O2/c1-11(2)5-7-13-10-12(4-3-9-15)6-8-14(13)16/h5-6,8,10,15-16H,3-4,7,9H2,1-2H3 1672.0;1224.0;1684.0;1224.0;796.0;796.0;696.0 2 79.0201:[c]([c][c][c])[c][O];91.055:[C]([C]=C([C])[C])[c][c];95.0852:[C]([C]=C([C])[C])[c][c];105.0449:[c]1[c]c([C])[c][c]c1[O];107.0489:[c]1[c]c([C])[c][c]c1[O];139.0759:[C]([C][C][O])c([c][c][c][O])[c];145.0649:[C]([C]=[C][C])c1[c][c][c][c]c1[O] 220.14632988 CNP0155886 C14H20O2 79.0201:[C5H4O-H]+;91.055:[C7H8-H]+;95.0852:[C7H10]+H+;105.0449:[C7H6O-H]+;107.0489:[C7H6O]+H+;139.0759:[C8H11O2]+;145.0649:[C10H10O-H]+ UHFFFAOYSA WNGXJKHDIYTXOF 173.456966770061 79.0201_195.5;91.055_564.7;95.0852_221.5;105.0449_251.9;107.0489_434.3;139.0759_247.6;145.0649_564.7 7 36 877 877_CNP0155886 0.8240141439039876 0.816309587458928 InChI=1S/C14H20O2/c1-2-3-4-8-11-16-14(15)12-13-9-6-5-7-10-13/h5-7,9-10H,2-4,8,11-12H2,1H3 1684.0;1572.0;348.0;1291.0;360.0;1684.0;1584.0 2 79.0201:[c]([c])[c][C][C]=O;91.055:[c]1[c][c][c]c([c]1)[C];101.0956:[C]([C])[C][C][C][C][O];105.0449:[c]([c])c([c][c])[C][C]=O;107.0489:[c]([c])c([c][c])[C][C]=O;139.0759:[C]([C])[C][C]OC([C][c][c])=O;145.0649:[c]1[c][c][c]c([c]1)[C][C]O[C][C] 220.14632988 CNP0139443 C14H20O2 79.0201:[C5H4O-H]+;91.055:[C7H7]+;101.0956:[C6H13O]+;105.0449:[C7H6O-H]+;107.0489:[C7H6O]+H+;139.0759:[C8H11O2]+;145.0649:[C10H11O-2H]+ UHFFFAOYSA MTAHGWGAEGVCLS 173.29126325060452 79.0201_195.5;91.055_564.7;101.0956_204.1;105.0449_251.9;107.0489_434.3;139.0759_247.6;145.0649_564.7 7 36 877 877_CNP0139443 1.0 0.8107070905636353 InChI=1S/C14H20O2/c1-14(2)12(8-9-13(14)15)10-4-6-11(16-3)7-5-10/h4-7,12-13,15H,8-9H2,1-3H3 1684.0;1256.0;708.0;1056.0;696.0;1056.0;348.0 2 79.0201:[c]([c])c([c][c])[O];91.055:[c]1[c]c([c][c][c]1)[C];95.0852:[C]1[C][C]C([C])([C])[C]1;101.0956:[C]([C])[C]([C]([C])[C])[O];105.0449:[c]1[c]c([c][c]c1[O])[C];107.0489:[c]1[c][c][c][c]c1O[C];145.0649:[c]1[c]c([c][c][c]1)[C][C][C][C][O] 220.14632988 CNP0396983 C14H20O2 79.0201:[C5H4O-H]+;91.055:[C7H4+2H]+H+;95.0852:[C7H11]+;101.0956:[C6H12O]+H+;105.0449:[C7H5O]+;107.0489:[C7H7O]+;145.0649:[C10H9O]+ UHFFFAOYSA BVOUDYVITANVBL 172.10193045425083 79.0201_195.5;91.055_564.7;95.0852_221.5;101.0956_204.1;105.0449_251.9;107.0489_434.3;145.0649_564.7 7 36 877 877_CNP0396983 0.8715197323930834 0.7978854876243388 InChI=1S/C14H20O2/c1-8-5-11(16)13-12(10(8)7-15)9(2)6-14(13,3)4/h6-8,11,13,16H,5H2,1-4H3 1408.0;696.0;1408.0;1044.0;1520.0;1492.0;1492.0;1244.0 2 79.0201:[C]([C])[C]=[C][C]=O;91.055:[C]1=[C]C([C])([C])[C][C]1;95.0852:[C]([C])=[C]C([C])([C])[C];101.0956:[C]([C])([C][C]([C])[C])[O];105.0449:C([C])(=[C])C(=[C][C]=O)[C];107.0489:[C]1([C])[C][C]([C][C]=[C]1)[O];139.0759:[C]1([C])[C][C]([C][C]=C1[C]=O)[O];145.0649:[C]1([C])[C][C][C]C([C][C])=C1[C]=O 220.14632988 CNP0239462 C14H20O2 79.0201:[C5H4O-H]+;91.055:[C7H8-H]+;95.0852:[C7H11]+;101.0956:[C6H11O+H]+H+;105.0449:[C7H6O-H]+;107.0489:[C7H9O-2H]+;139.0759:[C8H10O2]+H+;145.0649:[C10H11O-2H]+ UHFFFAOYSA MUCYVPPEJHYFEC 169.38008104272453 79.0201_195.5;91.055_564.7;95.0852_221.5;101.0956_204.1;105.0449_251.9;107.0489_434.3;139.0759_247.6;145.0649_564.7 8 36 877 877_CNP0239462 0.8734615931589448 0.7908906494350245 InChI=1S/C14H20O2/c1-8(2)10-4-5-11-7-13(15)14(16)9(3)12(11)6-10/h7,9-10,12,14,16H,1,4-6H2,2-3H3 1492.0;696.0;1244.0;796.0;1244.0;1156.0;1056.0 2 79.0201:C([C])(=[C][C]=O)[C];91.055:[C]1[C][C][C][C]C1=[C];95.0852:[C][C][C]([C])C(=[C])[C];105.0449:[C]1([C])[C][C]=[C]C([C]1)=O;107.0489:[C]1([C])[C][C]=[C]C([C]1)=O;139.0759:[C]1([C])[C]C([C])=[C]C([C]1[O])=O;145.0649:[C]1[C][C]([C][C]C1=[C][C]=O)[C]=[C] 220.14632988 CNP0168960 C14H20O2 79.0201:[C5H4O-H]+;91.055:[C7H9-2H]+;95.0852:[C7H12-H]+;105.0449:[C7H6O-H]+;107.0489:[C7H6O]+H+;139.0759:[C8H10O2]+H+;145.0649:[C10H11O-2H]+ UHFFFAOYSA AUWWCTMETLOZSD 167.89517339900434 79.0201_195.5;91.055_564.7;95.0852_221.5;105.0449_251.9;107.0489_434.3;139.0759_247.6;145.0649_564.7 7 36 877 877_CNP0168960 0.8690946020711454 0.7807714193249261 InChI=1S/C14H20O2/c1-3-4-5-6-7-8-12-9-13(15)10-14(16)11(12)2/h3-8,11-13,15H,9-10H2,1-2H3 696.0;1044.0;448.0;1244.0;1144.0;908.0 2 91.055:[C](=[C])[C]=[C][C]=[C][C];95.0852:[C]([C])=[C][C]=[C][C]=[C];101.0956:[C]([C])[C][C][C]([C])[O];107.0489:[C]1([C])[C][C][C][C]C1=O;139.0759:[C](=[C])[C]1[C][C]([C]C([C]1)=O)[O];145.0649:[C](=[C])[C]=[C][C]=[C][C][C]([C])[C]=O 220.14632988 CNP0260936 C14H20O2 91.055:[C7H7]+;95.0852:[C7H9+H]+H+;101.0956:[C6H11O+H]+H+;107.0489:[C7H9O-2H]+;139.0759:[C8H10O2]+H+;145.0649:[C10H11O-2H]+ UHFFFAOYSA JQUGOGSMHDBLNB 165.74700045598993 91.055_564.7;95.0852_221.5;101.0956_204.1;107.0489_434.3;139.0759_247.6;145.0649_564.7 6 36 877 877_CNP0260936 0.8236617290386278 0.759813576473355 InChI=1S/C14H20O2/c1-9-4-3-5-11-6-14(16)13(7-12(9)11)10(2)8-15/h6-7,9-10,15-16H,3-5,8H2,1-2H3 1920.0;1572.0;1672.0;1224.0;796.0;1044.0;1144.0 2 79.0201:[c]([c][c][O])[c][c];91.055:[C]1[C][C][c]c([c])[C]1;95.0852:[C]1[C][C][c][c][C]1[C];105.0449:c1([C])[c]c([c][c][c]1)[O];107.0489:c1([C])[c]c([c][c][c]1)[O];139.0759:[C]([C])([C][O])c([c][c])c([c])[O];145.0649:[C]1[C][C]c2[c]c([c][c]c2[C]1)[O] 220.14632988 CNP0239789 C14H20O2 79.0201:[C5H3O]+;91.055:[C7H8-H]+;95.0852:[C7H10]+H+;105.0449:[C7H5O]+;107.0489:[C7H5O+H]+H+;139.0759:[C8H10O2]+H+;145.0649:[C10H10O-H]+ UHFFFAOYSA DKBQCOYMWZZNQT 161.29793956224032 79.0201_195.5;91.055_564.7;95.0852_221.5;105.0449_251.9;107.0489_434.3;139.0759_247.6;145.0649_564.7 7 36 877 877_CNP0239789 0.7842962302989485 0.7508667698081455 InChI=1S/C14H20O2/c1-2-3-5-10-14(15)16-12-11-13-8-6-4-7-9-13/h4,6-9H,2-3,5,10-12H2,1H3 1572.0;348.0;1784.0;1291.0;460.0;1684.0 2 91.055:[c]1[c][c][c]c([c]1)[C];95.0852:[c]([c])c([c][c])[C][C];101.0956:[C]([C])[C][C][C][C]=O;107.0489:[c]([c])c([c][c])[C][C][O];139.0759:[C]([C])[C]C(=O)O[C][C][c][c];145.0649:[c]1[c][c][c]c([c]1)[C][C]O[C][C] 220.14632988 CNP0225563 C14H20O2 91.055:[C7H7]+;95.0852:[C7H8+2H]+H+;101.0956:[C6H11O+H]+H+;107.0489:[C7H8O-H]+;139.0759:[C8H11O2]+;145.0649:[C10H11O-2H]+ UHFFFAOYSA BUYNWUMUDHPPDS 159.39865594130515 91.055_564.7;95.0852_221.5;101.0956_204.1;107.0489_434.3;139.0759_247.6;145.0649_564.7 6 36 877 877_CNP0225563 0.9962423524731489 0.7464488373816307 InChI=1S/C14H20O2/c1-9-4-5-14(3)7-11(8-15)13(16)6-12(14)10(9)2/h7-9,12-13,16H,2,4-6H2,1,3H3 1156.0;696.0;1856.0;1044.0;1156.0;1592.0;1244.0 2 79.0201:C(=[C])([C]=O)[C][C];91.055:[C](=[C])[C]C([C])([C])[C];95.0852:[C]([C])([C])C(=[C])[C][C];101.0956:[C]([C][C][O])[C]([C])[C];107.0489:[C]1=[C][C]([C])[C][C][C]1[O];139.0759:C1(=[C][C]([C])[C][C][C]1[O])[C]=O;145.0649:[C](=[C])[C]1[C][C]C(=[C][C]1[C])[C]=O 220.14632988 CNP0276812 C14H20O2 79.0201:[C5H4O-H]+;91.055:[C7H9-2H]+;95.0852:[C7H11]+;101.0956:[C6H10O+2H]+H+;107.0489:[C7H9O-2H]+;139.0759:[C8H10O2]+H+;145.0649:[C10H10O-H]+ UHFFFAOYSA ZZDVLDJXXQZPTF 158.4607898388994 79.0201_195.5;91.055_564.7;95.0852_221.5;101.0956_204.1;107.0489_434.3;139.0759_247.6;145.0649_564.7 7 36 877 877_CNP0276812 0.8489978623253764 0.7355670891423592 InChI=1S/C14H20O2/c1-4-6-14(15)13(5-2)11-7-9-12(16-3)10-8-11/h7-10,13H,4-6H2,1-3H3 1684.0;1772.0;1291.0;708.0;896.0;348.0 2 79.0201:[c]([c])c([c][c])[O];91.055:[C]([C])[C]c([c])[c][c];95.0852:[C]([C])[C][C][C][C][C];101.0956:[C]([C])[C]C([C][C])=O;107.0489:[c]1[c][c][c][c]c1O[C];145.0649:[C]([C])[C](c1[c][c][c][c][c]1)[C]=O 220.14632988 CNP0277495 C14H20O2 79.0201:[C5H4O-H]+;91.055:[C7H9-2H]+;95.0852:[C7H13-2H]+;101.0956:[C6H10O+2H]+H+;107.0489:[C7H7O]+;145.0649:[C10H9O]+ UHFFFAOYSA CLVCLDAUZTYSCY 156.1507448170978 79.0201_195.5;91.055_564.7;95.0852_221.5;101.0956_204.1;107.0489_434.3;145.0649_564.7 6 36 877 877_CNP0277495 0.813260444654102 0.7153258782098683 InChI=1S/C14H20O2/c1-2-3-4-5-6-7-14(16)12-8-10-13(15)11-9-12/h8-11,15H,2-7H2,1H3 1572.0;1672.0;708.0;896.0;808.0;1191.0 2 79.0201:[c][c]c([c])[C]=O;101.0956:[C]([C])[C][C][C][C]=O;105.0449:[c]1[c]c([c][c][c]1)[C]=O;107.0489:[c]1[c]c([c][c]c1[O])[C];139.0759:[C]([C])[C]C([c][c][c][c][O])=O;145.0649:[C]([C])[C]C(c1[c][c][c][c][c]1)=O 220.14632988 CNP0044610 C14H20O2 79.0201:[C5H3O]+;101.0956:[C6H10O+2H]+H+;105.0449:[C7H3O+H]+H+;107.0489:[C7H5O+H]+H+;139.0759:[C8H9O2+H]+H+;145.0649:[C10H9O]+ UHFFFAOYSA GPDYSJOGSNWMDZ 151.85381499279902 79.0201_195.5;101.0956_204.1;105.0449_251.9;107.0489_434.3;139.0759_247.6;145.0649_564.7 6 36 877 877_CNP0044610 0.7943260858077841 0.7147875783782327 InChI=1S/C14H20O2/c1-4-5-13(15)10-12-6-8-14(9-7-12)16-11(2)3/h6-9,11H,4-5,10H2,1-3H3 1672.0;708.0;1967.0;808.0;808.0;708.0 2 79.0201:c([c])([c])[C][C]=O;91.055:[c]1[c]c([c][c][c]1)[C];95.0852:[C]([C])[C][C][C][c][c];105.0449:[c]1[c]c([c][c]c1[O])[C];107.0489:[c]1[c]c([c][c]c1[O])[C];145.0649:[C]([C])C([C]c1[c][c][c][c][c]1)=O 220.14632988 CNP0363298 C14H20O2 79.0201:[C5H4O-H]+;91.055:[C7H6]+H+;95.0852:[C7H10]+H+;105.0449:[C7H6O-H]+;107.0489:[C7H6O]+H+;145.0649:[C10H10O-H]+ UHFFFAOYSA JKALYPREIVPOTP 151.73954136516457 79.0201_195.5;91.055_564.7;95.0852_221.5;105.0449_251.9;107.0489_434.3;145.0649_564.7 6 36 877 877_CNP0363298 0.8131935533953222 0.7134386067865496 InChI=1S/C14H20O2/c1-12(2)11-14(15)16-10-6-9-13-7-4-3-5-8-13/h3-5,7-8,12H,6,9-11H2,1-2H3 1572.0;348.0;1684.0;1291.0;1191.0;1784.0 2 91.055:[c]1[c][c][c]c([c]1)[C];95.0852:[c]([c])c([c])[C][C][C];101.0956:[C]([C])([C])[C][C]O[C];107.0489:[c]([c])c([c])[C][C][C][O];139.0759:[c]([c])[c][C][C][C]OC([C])=O;145.0649:[c]1[c][c][c]c([c]1)[C][C][C]O[C] 220.14632988 CNP0190720 C14H20O2 91.055:[C7H7]+;95.0852:[C7H9+H]+H+;101.0956:[C6H11O+H]+H+;107.0489:[C7H9O-2H]+;139.0759:[C8H10O2]+H+;145.0649:[C10H11O-2H]+ UHFFFAOYSA LBNFCOMOXOWXCD 151.453173307257 91.055_564.7;95.0852_221.5;101.0956_204.1;107.0489_434.3;139.0759_247.6;145.0649_564.7 6 36 877 877_CNP0190720 0.9164585015135283 0.6670277015057241 InChI=1S/C14H20O2/c1-9-6-7-11-4-3-5-12(13(11)8-9)10(2)14(15)16/h8,11-13H,2-7H2,1H3,(H,15,16) 1156.0;1044.0;1244.0;696.0;1520.0;1156.0 2 79.0201:C(=[C])([C][C])[C]=O;91.055:[C]1[C][C]=[C][C][C]1[C];95.0852:[C]1[C]C([C])=[C][C][C]1;107.0489:[C][C][C][C]C(=[C])[C]=O;139.0759:[C][C][C][C](C(=[C])C(=O)[O])[C];145.0649:[C]1[C][C][C](C(=[C])[C]=O)[C]([C])[C]1 220.14632988 CNP0274860 C14H20O2 79.0201:[C5H4O-H]+;91.055:[C7H9-2H]+;95.0852:[C7H10]+H+;107.0489:[C7H8O-H]+;139.0759:[C8H11O2]+;145.0649:[C10H11O-2H]+ UHFFFAOYSA LZMOBPWDHUQTKL 141.6007784214465 79.0201_195.5;91.055_564.7;95.0852_221.5;107.0489_434.3;139.0759_247.6;145.0649_564.7 6 36 877 877_CNP0274860 0.8143396931259249 0.666405780443822 InChI=1S/C14H20O2/c1-8(2)11-7-12-10(4-5-13(12)15)9(3)6-14(11)16/h12-13,15H,4-7H2,1-3H3 1244.0;1044.0;1156.0;1256.0;1244.0;1244.0 2 79.0201:[C]([C])=[C]C([C])=O;91.055:[C]1[C]C(=[C][C])[C][C]1;95.0852:[C]1[C]C(=[C][C])[C][C]1;107.0489:[C]1[C]C(=[C])[C]([C])[C]1[O];139.0759:C([C])([C])=C([C][C][C][O])[C]=O;145.0649:[C]([C])=C1[C][C][C]=C([C])[C]C1=O 220.14632988 CNP0098473 C14H20O2 79.0201:[C5H5O-2H]+;91.055:[C7H8-H]+;95.0852:[C7H8+2H]+H+;107.0489:[C7H9O-2H]+;139.0759:[C8H11O2]+;145.0649:[C10H11O-2H]+ UHFFFAOYSA IOVLSVCAUBTWBM 141.46875316030184 79.0201_195.5;91.055_564.7;95.0852_221.5;107.0489_434.3;139.0759_247.6;145.0649_564.7 6 36 877 877_CNP0098473 0.8001981807475661 0.6657528282236594 InChI=1S/C14H20O2/c1-14(2)9-3-4-12(14)10-5-7-11(8-6-10)13(15)16/h5,7,12H,3-4,6,8-9H2,1-2H3,(H,15,16) 1156.0;1044.0;1308.0;1156.0;708.0;808.0 2 79.0201:[C]([C])C(=[C])[C]=O;91.055:[C]=1[C]=C([C][C][C]1)[C];95.0852:[C]1[C][C][C]([C])[C]1[C];105.0449:[C]=1[C]=[C][C][C]C1[C]=O;107.0489:[C]=1[C]=[C][C][C]C1[C]=O;145.0649:[C]([C])[C]C1=[C][C]=C([C][C]1)[C]=O 220.14632988 CNP0155028 C14H20O2 79.0201:[C5H4O-H]+;91.055:[C7H6]+H+;95.0852:[C7H10]+H+;105.0449:[C7H5O]+;107.0489:[C7H5O+H]+H+;145.0649:[C10H10O-H]+ UHFFFAOYSA MDSJNXFLUFOANP 141.330140412378 79.0201_195.5;91.055_564.7;95.0852_221.5;105.0449_251.9;107.0489_434.3;145.0649_564.7 6 36 877 877_CNP0155028 0.7923097370141546 0.6656471868417814 InChI=1S/C9H20N2O4/c1-8(2)5-7(15-11(13)14)6-9(3,4)10(8)12/h7,12-14H,5-6H2,1-4H3 796.0;653.0;975.0;975.0;696.0;796.0 2 79.0201:[O]N([O])O[C];88.0749:C([C])([C])([C])[N][O];101.0956:[C]([C])([C][C]([C])[C])[O];105.0449:[C]([C])([C])ON([O])[O];107.0489:[C]([C])([C])ON([O])[O];145.0649:[C]([C]C([C])([C])[N])ON([O])[O] 220.14230712 CNP0344656 C9H20N2O4 79.0201:[CH3NO3+H]+H+;88.0749:[C4H9NO]+H+;101.0956:[C6H11O+H]+H+;105.0449:[C3H7NO3]+;107.0489:[C3H7NO3+H]+H+;145.0649:[C5H10N2O3-H]+ UHFFFAOYSA DNMFPCBQENDNGK 141.30771420448036 79.0201_195.5;88.0749_178.1;101.0956_204.1;105.0449_251.9;107.0489_434.3;145.0649_564.7 6 36 877 877_CNP0344656 0.6908026615691408 0.6641727595482599 InChI=1S/C14H20O2/c1-4-10-8-13(16)14(3)11(10)6-5-9(2)7-12(14)15/h5,8,11-12,15H,4,6-7H2,1-3H3 1044.0;1656.0;1244.0;1592.0;1244.0;1044.0 2 95.0852:[C]([C])C(=[C])[C][C][C];101.0956:[C]([C])[C]([C])[C]([C])[O];105.0449:C1([C])=[C]C([C]([C])[C]1)=O;107.0489:C1([C])=[C]C([C]([C])[C]1)=O;139.0759:[C]([C])[C]=[C]C([C]([C])[C][O])=O;145.0649:[C]([C]=[C][C])[C]1[C]=[C]C([C]1[C])=O 220.14632988 CNP0429904 C14H20O2 95.0852:[C7H10]+H+;101.0956:[C6H10O+2H]+H+;105.0449:[C7H7O-2H]+;107.0489:[C7H7O]+;139.0759:[C8H11O2]+;145.0649:[C10H11O-2H]+ UHFFFAOYSA IIQOUDJDCRTCJY 140.9947136319147 95.0852_221.5;101.0956_204.1;105.0449_251.9;107.0489_434.3;139.0759_247.6;145.0649_564.7 6 36 877 877_CNP0429904 0.7953534480759116 0.6532954063806767 InChI=1S/C14H20O2/c1-10(2)5-4-6-11(3)13-9-12(15)7-8-14(13)16/h7-11H,4-6H2,1-3H3 1044.0;1144.0;1044.0;1291.0;1244.0;1044.0 2 79.0201:[C]=[C]C([C]=[C])=O;95.0852:[C][C][C][C]([C])[C]=[C];105.0449:[C](=[C])C(C(=[C])[C][C])=O;107.0489:[C](=[C])C(C(=[C])[C][C])=O;139.0759:[C]([C])[C]([C])C(=[C][C]=O)[C]=O;145.0649:[C]([C])[C]([C])C1=[C][C][C]=[C]C1=O 220.14632988 CNP0341258 C14H20O2 79.0201:[C5H3O]+;95.0852:[C7H11]+;105.0449:[C7H7O-2H]+;107.0489:[C7H7O]+;139.0759:[C8H9O2+H]+H+;145.0649:[C10H11O-2H]+ UHFFFAOYSA OSBHHXSYNQKADV 138.6856016231962 79.0201_195.5;95.0852_221.5;105.0449_251.9;107.0489_434.3;139.0759_247.6;145.0649_564.7 6 36 877 877_CNP0341258 0.8323230243967359 0.6084912709101505 InChI=1S/C14H20O2/c1-8-9(2)13-11(10(3)12(8)15)6-7-14(4,5)16-13/h15H,6-7H2,1-5H3 1584.0;1684.0;1784.0;1168.0;2396.0;2032.0 2 91.055:c([C])([c][C])[c][c][C];95.0852:c([C])([c][C])[c][c][C];101.0956:[C]([C][c])C([C])([C])[O];107.0489:[C][C]c(c([C])[c][O])[c];139.0759:c([C])(c([C])[c][O])c([c][C])[O];145.0649:c1([C])c([C])c(c([C])c([C])[c]1)[O] 220.14632988 CNP0365760 C14H20O2 91.055:[C7H8-H]+;95.0852:[C7H8+2H]+H+;101.0956:[C6H10O+2H]+H+;107.0489:[C7H8O-H]+;139.0759:[C8H10O2]+H+;145.0649:[C10H10O-H]+ UHFFFAOYSA SEBPXHSZHLFWRL 129.17430180040762 91.055_564.7;95.0852_221.5;101.0956_204.1;107.0489_434.3;139.0759_247.6;145.0649_564.7 6 36 877 877_CNP0365760 0.6973459112677306 0.5973698653301204 InChI=1S/C14H20O2/c1-5-10(3)9-12-7-8-13(11(4)6-2)16-14(12)15/h6-8,10H,5,9H2,1-4H3 1256.0;808.0;796.0;1268.0;1256.0 2 79.0201:C([C])(=[C])c([c])o;95.0852:[C]([C])[C]([C])[C][c][c];107.0489:[C]([C])([C])[C]c([c])c=O;139.0759:[C]([C])[C]([C])[C]c([c])c(=O)o;145.0649:[C]([C])=C([C])[c][c][c]c([C])c=O 220.14632988 CNP0433247 C14H20O2 79.0201:[C5H5O-2H]+;95.0852:[C7H12-H]+;107.0489:[C7H9O-2H]+;139.0759:[C8H12O2-H]+;145.0649:[C10H11O-2H]+ UHFFFAOYSA QPEYMRNCORLOQY 126.8133808315813 79.0201_195.5;95.0852_221.5;107.0489_434.3;139.0759_247.6;145.0649_564.7 5 36 877 877_CNP0433247 0.730329085844433 0.5860833692046765 InChI=1S/C14H20O2/c15-10-11-16-14-9-5-4-8-13(14)12-6-2-1-3-7-12/h1-3,6-7,13-15H,4-5,8-11H2 1920.0;696.0;1584.0;1144.0;908.0 2 91.055:[c]1[c][c][c]c([c]1)[C];95.0852:[C]1[C][C][C]([c])[C][C]1;101.0956:[C]1[C][C][C][C]([C]1)[O];139.0759:[c]([c])c([c])[C][C]O[C][C][O];145.0649:[c]1[c][c][c]c([c]1)[C]([C])[C]O[C] 220.14632988 CNP0144082 C14H20O2 91.055:[C7H6]+H+;95.0852:[C7H10]+H+;101.0956:[C6H10O+2H]+H+;139.0759:[C8H10O2]+H+;145.0649:[C10H10O-H]+ UHFFFAOYSA QZOQCWFGFMUAMB 124.41741341762558 91.055_564.7;95.0852_221.5;101.0956_204.1;139.0759_247.6;145.0649_564.7 5 36 877 877_CNP0144082 0.7599328023247259 0.579203237807669 InChI=1S/C14H20O2/c1-13-11-9-7-5-3-2-4-6-8-10-12-14(15)16-13/h3,5-6,8,10,12-13H,2,4,7,9,11H2,1H3 808.0;696.0;1551.0;696.0;1072.0;808.0 2 79.0201:[C](=[C])[C]=[C][C]=O;91.055:[C]([C])[C]=[C][C]=[C][C];95.0852:[C]([C][C][C]=[C])=[C][C];101.0956:[C]([C])[C][C][C]([C])[O];107.0489:[C]([C])[C]=[C][C]=[C][C]=O;139.0759:[C]([C])=[C][C]=[C]C(=O)O[C][C] 220.14632988 CNP0279450 C14H20O2 79.0201:[C5H4O-H]+;91.055:[C7H8-H]+;95.0852:[C7H10]+H+;101.0956:[C6H11O+H]+H+;107.0489:[C7H8O-H]+;139.0759:[C8H10O2]+H+ UHFFFAOYSA SWGHGMVUPRMHSQ 122.95685644336666 79.0201_195.5;91.055_564.7;95.0852_221.5;101.0956_204.1;107.0489_434.3;139.0759_247.6 6 36 877 877_CNP0279450 0.7075056799218411 0.572086919161659 InChI=1S/C14H20O2/c1-9(2)12-7-6-11(5)8-13(12)16-14(15)10(3)4/h6-10H,1-5H3 1784.0;1224.0;708.0;1672.0;808.0;708.0 2 79.0201:c([C])([c])[c][c][O];91.055:[c]1[c]c([C])[c][c][c]1;95.0852:[c]([c][c][C])[c][C][C];105.0449:[c]1[c]c([C])[c]c([c]1)[O];107.0489:[c]1[c]c([C])[c]c([c]1)[O];139.0759:[C]([C])([C])C(=O)O[c][c][c][C] 220.14632988 CNP0130397 C14H20O2 79.0201:[C5H5O-2H]+;91.055:[C7H6]+H+;95.0852:[C7H9+H]+H+;105.0449:[C7H6O-H]+;107.0489:[C7H6O]+H+;139.0759:[C8H11O2]+ UHFFFAOYSA HTPVUEJWIFHSCK 121.44616017468788 79.0201_195.5;91.055_564.7;95.0852_221.5;105.0449_251.9;107.0489_434.3;139.0759_247.6 6 36 877 877_CNP0130397 0.6798446987611827 0.5660044501473115 InChI=1S/C14H20O2/c1-9(2)12-8-11(5)6-7-13(12)16-14(15)10(3)4/h6-10H,1-5H3 1784.0;1572.0;708.0;1224.0;808.0;708.0 2 79.0201:[c]([c][c][C])[c][O];91.055:[c]1[c]c([C])[c][c][c]1;95.0852:[C]([C])([C])[c][c][c][C];105.0449:[c]1[c]c([C])[c][c]c1[O];107.0489:[c]1[c]c([C])[c][c]c1[O];139.0759:[C]([C])[c][c]OC([C]([C])[C])=O 220.14632988 CNP0249209 C14H20O2 79.0201:[C5H5O-2H]+;91.055:[C7H6]+H+;95.0852:[C7H11]+;105.0449:[C7H6O-H]+;107.0489:[C7H6O]+H+;139.0759:[C8H11O2]+ UHFFFAOYSA PASNZDGKKJGHIH 120.1549359193658 79.0201_195.5;91.055_564.7;95.0852_221.5;105.0449_251.9;107.0489_434.3;139.0759_247.6 6 36 877 877_CNP0249209 0.683995298768138 0.5522464374447473 InChI=1S/C14H20O2/c1-8(2)10-4-5-11-12(6-10)9(3)13(15)7-14(11)16/h10-11,14,16H,1,4-7H2,2-3H3 1420.0;696.0;1856.0;796.0;1156.0;1056.0 2 79.0201:[C]([C])C([C][C])=O;91.055:C(=[C])([C])[C][C][C][C];95.0852:[C][C][C]([C])C(=[C])[C];105.0449:C1([C])=[C][C][C][C]C1=O;107.0489:C1([C])=[C][C][C][C]C1=O;139.0759:C1([C])=[C][C]([C])[C]([C]C1=O)[O] 220.14632988 CNP0122358 C14H20O2 79.0201:[C5H4O-H]+;91.055:[C7H9-2H]+;95.0852:[C7H12-H]+;105.0449:[C7H6O-H]+;107.0489:[C7H6O]+H+;139.0759:[C8H10O2]+H+ UHFFFAOYSA CJYUTPXYHGLSIV 117.23429963421968 79.0201_195.5;91.055_564.7;95.0852_221.5;105.0449_251.9;107.0489_434.3;139.0759_247.6 6 36 877 877_CNP0122358 0.7416962051297196 0.5445513847157215 InChI=1S/C14H20O2/c1-13(2,3)10-7-9(15)8-11(12(10)16)14(4,5)6/h7-8H,1-6H3 696.0;1439.0;1291.0;1408.0 2 95.0852:C(=[C])([C])C([C])([C])[C];107.0489:C([C])([C]=[C][C]([C])[C])=O;139.0759:[C]([C]=C([C]=O)C([C])([C])[C])=O;145.0649:[C]1[C]=[C]C(C(=[C]1)C([C])([C])[C])=O 220.14632988 CNP0260127 C14H20O2 95.0852:[C7H10]+H+;107.0489:[C7H8O-H]+;139.0759:[C8H10O2]+H+;145.0649:[C10H11O-2H]+ UHFFFAOYSA RDQSIADLBQFVMY 115.60074610418718 95.0852_221.5;107.0489_434.3;139.0759_247.6;145.0649_564.7 4 36 877 877_CNP0260127 0.7259547523653417 0.5079433666346403 InChI=1S/C14H20O2/c1-9-11-7-10-5-4-6-13(9,2)14(10,8-15)12(11)16-3/h8,10-12H,1,4-7H2,2-3H3 1392.0;1392.0;1156.0;1492.0 2 95.0852:[C]([C])[C]([C])C(=[C])[C];107.0489:[C](=[C])C([C])([C])[C][C]=O;139.0759:[C]1([C])[C][C][C]([C]1[C]=O)O[C];145.0649:C1(=[C])[C]2[C][C]C([C]=O)([C]2)[C]1[C] 220.14632988 CNP0294120 C14H20O2 95.0852:[C7H10]+H+;107.0489:[C7H8O-H]+;139.0759:[C8H11O2]+;145.0649:[C10H10O-H]+ UHFFFAOYSA LWOXGOCDYCTVAW 107.82936892592916 95.0852_221.5;107.0489_434.3;139.0759_247.6;145.0649_564.7 4 36 877 877_CNP0294120 0.6501684910216255 0.4984806243037237 InChI=1S/C14H20O2/c1-5-14(4)9-8-13(16-14)11(3)12-7-6-10(2)15-12/h5-7,11,13H,1,8-9H2,2-4H3 708.0;2034.0;1068.0;1256.0;1056.0 2 91.055:[c]([c][c][C])[c][C][C];95.0852:[C](=[C])[C]([C])[C][C][C];105.0449:[c]1[c][c]oc1[C]([C])[C];107.0489:[c]1[c][c]oc1[C]([C])[C];139.0759:[c]1[c]c([C])oc1[C]([C])[C][O] 220.14632988 CNP0224907 C14H20O2 91.055:[C7H9-2H]+;95.0852:[C7H11]+;105.0449:[C7H7O-2H]+;107.0489:[C7H7O]+;139.0759:[C8H10O2]+H+ UHFFFAOYSA RZQBBGYIEUNQIV 105.82055928124026 91.055_564.7;95.0852_221.5;105.0449_251.9;107.0489_434.3;139.0759_247.6 5 36 877 877_CNP0224907 0.6387515432485098 0.4980696685179568 InChI=1S/C14H20O2/c1-8(2)9-4-5-11(15)10-6-7-14(3)13(16-14)12(9)10/h8-9,13H,4-7H2,1-3H3 1492.0;1656.0;1516.0;1539.0;1244.0;796.0 2 79.0201:[C][C]C([C]=O)=[C];91.055:[C]1[C][C]=[C][C][C]1[C];95.0852:[C]([C][C][C]([C])[C])[C];105.0449:[C]1[C][C][C]=C([C])C1=O;107.0489:[C]1[C][C]=[C][C]2C1([C])O2;139.0759:[C]([C][C]C([C])=O)C1([C])[C]O1 220.14632988 CNP0191968 C14H20O2 79.0201:[C5H4O-H]+;91.055:[C7H8-H]+;95.0852:[C7H12-H]+;105.0449:[C7H7O-2H]+;107.0489:[C7H8O-H]+;139.0759:[C8H10O2]+H+ UHFFFAOYSA XUPOXAWUFYMMTR 105.73331903764914 79.0201_195.5;91.055_564.7;95.0852_221.5;105.0449_251.9;107.0489_434.3;139.0759_247.6 6 36 877 877_CNP0191968 0.6907366826962648 0.4854621500539083 InChI=1S/C14H20O2/c1-10-7-5-3-4-6-8-12-11(2)14(15)16-13(12)9-10/h3-4,9,11-13H,5-8H2,1-2H3 696.0;1244.0;696.0;1604.0;1868.0 2 91.055:[C](=[C][C][C][C]=[C])[C];95.0852:[C]=[C][C][C]C([C])=[C];101.0956:[C]([C])[C]([C][C])[C][O];107.0489:[C](=[C])[C][C][C][C]([C])[O];139.0759:[C]([C])=[C][C]1[C][C]([C])C(=O)O1 220.14632988 CNP0299433 C14H20O2 91.055:[C7H9-2H]+;95.0852:[C7H10]+H+;101.0956:[C6H10O+2H]+H+;107.0489:[C7H9O-2H]+;139.0759:[C8H10O2]+H+ UHFFFAOYSA TWYXTYZPUDIFIW 103.0569168066142 91.055_564.7;95.0852_221.5;101.0956_204.1;107.0489_434.3;139.0759_247.6 5 36 877 877_CNP0299433 0.6869660950511878 0.4730351831825782 InChI=1S/C14H20O2/c1-8(2)10-5-6-13-12(10)7-11(9(3)4)14(15)16-13/h10,12-13H,1,5-7H2,2-4H3 1256.0;696.0;1256.0;1044.0;1256.0 2 79.0201:[C]([C])=C([C])[C]=O;91.055:[C]1[C][C]([C]=[C])[C][C]1;95.0852:C(=[C])([C])[C]([C])[C][C];107.0489:[C]1[C][C]([C]=[C])[C][C]1[O];139.0759:C([C])([C])=C1[C][C][C]OC1=O 220.14632988 CNP0117815 C14H20O2 79.0201:[C5H5O-2H]+;91.055:[C7H9-2H]+;95.0852:[C7H11]+;107.0489:[C7H9O-2H]+;139.0759:[C8H10O2]+H+ UHFFFAOYSA KPBVZIKVRNUVCQ 100.41884318774402 79.0201_195.5;91.055_564.7;95.0852_221.5;107.0489_434.3;139.0759_247.6 5 36 877 877_CNP0117815 0.6613411956797397 0.4464075856622517 InChI=1S/C14H20O2/c1-10(13(15)16)11-6-8-14(2)7-4-3-5-12(14)9-11/h3,5,11-12H,1,4,6-9H2,2H3,(H,15,16) 1156.0;1392.0;1244.0;696.0;1156.0 2 79.0201:C(=[C])([C][C])[C]=O;91.055:[C]1[C]=[C][C][C]([C]1)[C];95.0852:[C]1[C]=[C][C][C]([C])[C]1;107.0489:[C][C][C]([C])C(=[C])[C]=O;139.0759:[C][C][C]([C][C])C(=[C])C(=O)[O] 220.14632988 CNP0143416 C14H20O2 79.0201:[C5H4O-H]+;91.055:[C7H9-2H]+;95.0852:[C7H10]+H+;107.0489:[C7H8O-H]+;139.0759:[C8H11O2]+ UHFFFAOYSA KJSAXQYTHNRIBJ 94.76617160025243 79.0201_195.5;91.055_564.7;95.0852_221.5;107.0489_434.3;139.0759_247.6 5 36 877 877_CNP0143416 0.6640814654244233 0.4377358258505179 InChI=1S/C14H20O2/c1-10-7-8-13(14(16)9-10)11(2)5-4-6-12(3)15/h4,6,9,11,13H,5,7-8H2,1-3H3 1244.0;1144.0;1291.0;1044.0;1244.0 2 79.0201:[C][C][C]=[C][C]=O;91.055:[C]1[C]C([C])=[C][C][C]1;95.0852:[C]([C]=[C])[C]([C])[C][C];107.0489:[C]([C]=[C]C([C])=O)[C][C];139.0759:[C]([C]=[C]C([C])=O)[C][C][C]=O 220.14632988 CNP0159288 C14H20O2 79.0201:[C5H5O-2H]+;91.055:[C7H9-2H]+;95.0852:[C7H11]+;107.0489:[C7H9O-2H]+;139.0759:[C8H9O2+H]+H+ UHFFFAOYSA DBDPAGHPZRJFOC 92.92527663164252 79.0201_195.5;91.055_564.7;95.0852_221.5;107.0489_434.3;139.0759_247.6 5 36 877 877_CNP0159288 0.7232014920697808 0.4320226849603952 InChI=1S/C14H20O2/c1-9-5-4-6-11-7-8-12(16)13(10(2)15)14(9,11)3/h6,9,13H,4-5,7-8H2,1-3H3 1592.0;1044.0;1244.0;1144.0;1408.0 2 79.0201:[C]([C][C]=[C])[C]=O;91.055:[C]1[C][C]=[C][C]([C])[C]1;95.0852:[C]1[C][C]=[C][C]([C])[C]1;107.0489:[C]1[C][C][C]([C])[C]C1=O;139.0759:[C]([C])C([C](C([C])=O)[C][C])=O 220.14632988 CNP0265088 C14H20O2 79.0201:[C5H5O-2H]+;91.055:[C7H9-2H]+;95.0852:[C7H9+H]+H+;107.0489:[C7H8O-H]+;139.0759:[C8H11O2]+ UHFFFAOYSA JCIKHRNWFTXWBE 91.71245564167974 79.0201_195.5;91.055_564.7;95.0852_221.5;107.0489_434.3;139.0759_247.6 5 36 877 877_CNP0265088 0.6654224033080144 0.4268408160145504 InChI=1S/C14H20O2/c1-9-5-4-6-11-7-13(16)12(10(2)15)8-14(9,11)3/h8-9,11H,4-7H2,1-3H3 1539.0;1144.0;1044.0;1244.0;1044.0 2 79.0201:[C]([C])C(=[C])[C]=O;95.0852:[C]1[C][C][C][C]([C])[C]1;105.0449:[C]1[C]C([C]=[C][C]1[C])=O;107.0489:[C]1[C]C([C]=[C][C]1[C])=O;139.0759:C([C])(C(=[C][C][C])C([C])=O)=O 220.14632988 CNP0247922 C14H20O2 79.0201:[C5H4O-H]+;95.0852:[C7H11]+;105.0449:[C7H7O-2H]+;107.0489:[C7H7O]+;139.0759:[C8H9O2+H]+H+ UHFFFAOYSA XNORMQKITMTNGH 90.61241635582522 79.0201_195.5;95.0852_221.5;105.0449_251.9;107.0489_434.3;139.0759_247.6 5 36 877 877_CNP0247922 0.715395473396167 0.4198335395386873 InChI=1S/C14H20O2/c1-9-6-13(16)7-12-5-4-11(10(2)15)8-14(9,12)3/h7,9,11H,4-6,8H2,1-3H3 1592.0;1144.0;1308.0;1244.0;1044.0 2 79.0201:[C]([C])[C]=[C][C]=O;95.0852:[C]1[C][C][C][C]([C])[C]1;105.0449:[C]1[C]C([C]=[C][C]1[C])=O;107.0489:[C]1[C]C([C]=[C][C]1[C])=O;139.0759:[C]([C][C]C([C])=O)[C]=[C][C]=O 220.14632988 CNP0282359 C14H20O2 79.0201:[C5H5O-2H]+;95.0852:[C7H10]+H+;105.0449:[C7H7O-2H]+;107.0489:[C7H7O]+;139.0759:[C8H9O2+H]+H+ UHFFFAOYSA QCJDBRHVNBUTLZ 89.12486823547479 79.0201_195.5;95.0852_221.5;105.0449_251.9;107.0489_434.3;139.0759_247.6 5 36 877 877_CNP0282359 0.7108959723612699 0.4143354525057243 InChI=1S/C14H20O2/c1-13(2)5-4-6-14(3)8-10(9-15)11(16)7-12(13)14/h8-9,12H,4-7H2,1-3H3 1539.0;1144.0;1656.0;1244.0;1044.0 2 79.0201:C(=[C])([C])C([C])=O;95.0852:[C][C][C]C([C])([C])[C];105.0449:[C]1=[C][C]([C])[C][C]C1=O;107.0489:[C]1=[C][C]([C])[C][C]C1=O;139.0759:[C]([C])[C]([C])[C]=C([C]=O)[C]=O 220.14632988 CNP0277756 C14H20O2 79.0201:[C5H4O-H]+;95.0852:[C7H11]+;105.0449:[C7H7O-2H]+;107.0489:[C7H7O]+;139.0759:[C8H9O2+H]+H+ UHFFFAOYSA MFYFNUKUXIRYFV 87.95770021240921 79.0201_195.5;95.0852_221.5;105.0449_251.9;107.0489_434.3;139.0759_247.6 5 36 877 877_CNP0277756 0.7085502873611261 0.4051295473615112 InChI=1S/C14H20O2/c1-8-10-7-13(2,3)5-9-6-14(9,4)11(10)12(15)16-8/h8-9H,5-7H2,1-4H3 1516.0;1144.0;1044.0;1504.0;1404.0 2 79.0201:[C]([C])[C]=[C][C]=O;95.0852:[C]1([C][C][C])[C][C]1[C];105.0449:[C]1[C]C1([C])C(=[C])[C]=O;107.0489:[C]1[C]C1([C])C(=[C])[C]=O;139.0759:C=1([C][C]([C])[C])[C]OC([C]1)=O 220.14632988 CNP0152410 C14H20O2 79.0201:[C5H4O-H]+;95.0852:[C7H11]+;105.0449:[C7H6O-H]+;107.0489:[C7H6O]+H+;139.0759:[C8H9O2+H]+H+ UHFFFAOYSA JYVVXGYNFYHSER 86.0034135590184 79.0201_195.5;95.0852_221.5;105.0449_251.9;107.0489_434.3;139.0759_247.6 5 36 877 877_CNP0152410 0.6352769025707394 0.3938755881172805 InChI=1S/C14H20O2/c1-9-8-13(16)11(3)12(14(9,4)5)7-6-10(2)15/h6-7,9H,8H2,1-5H3 1244.0;1539.0;1308.0;1244.0;796.0 2 79.0201:C([C])(=[C])C([C])=O;91.055:[C](=[C][C][C])[C]=[C][C];95.0852:[C]([C])=C([C])[C]([C])[C];105.0449:[C](=[C])[C]=C([C])C([C])=O;107.0489:[C](=[C]C([C])=O)[C]=[C][C] 220.14632988 CNP0220284 C14H20O2 79.0201:[C5H5O-2H]+;91.055:[C7H8-H]+;95.0852:[C7H10]+H+;105.0449:[C7H7O-2H]+;107.0489:[C7H8O-H]+ UHFFFAOYSA KEIPKMLOEISKCN 83.61435327605109 79.0201_195.5;91.055_564.7;95.0852_221.5;105.0449_251.9;107.0489_434.3 5 36 877 877_CNP0220284 0.7196357811934851 0.3881199460364092 InChI=1S/C14H20O2/c1-9-7-16-8-11(9)13-12(14(13,3)4)6-5-10(2)15/h7-8,12-13H,5-6H2,1-4H3 1044.0;1903.0;796.0;1244.0;1044.0 2 79.0201:[c]1[c]o[c]c1[C];91.055:[c]([c])[C]1[C]C1([C])[C];95.0852:[C]([C])[C]1[C]C1([C])[C];105.0449:c1([C])[c]o[c]c1[C][C];107.0489:c1([C])[c]o[c]c1[C][C] 220.14632988 CNP0260664 C14H20O2 79.0201:[C5H3O]+;91.055:[C7H9-2H]+;95.0852:[C7H12-H]+;105.0449:[C7H7O-2H]+;107.0489:[C7H7O]+ UHFFFAOYSA YZGADWCWZVPJOQ 82.39250986965756 79.0201_195.5;91.055_564.7;95.0852_221.5;105.0449_251.9;107.0489_434.3 5 36 877 877_CNP0260664 0.555912497770751 0.388091607089363 InChI=1S/C14H20O2/c1-9(2)11-4-5-12(15)13-7-6-10(3)14(13,8-11)16-13/h10-11H,1,4-8H2,2-3H3 1244.0;696.0;796.0;1244.0 2 79.0201:[C]1[C][C][C]2[C]1O2;95.0852:[C][C][C]([C])C(=[C])[C];107.0489:[C]([C][C]([C])[C]=[C])[C]=O;139.0759:[C]1[C][C]([C])[C]2C1(C([C])=O)O2 220.14632988 CNP0156190 C14H20O2 79.0201:[C5H5O-2H]+;95.0852:[C7H12-H]+;107.0489:[C7H9O-2H]+;139.0759:[C8H10O2]+H+ UHFFFAOYSA PVZOTDQMEIOVQO 82.38649390217626 79.0201_195.5;95.0852_221.5;107.0489_434.3;139.0759_247.6 4 36 877 877_CNP0156190 0.5941965660509322 0.3803653587514699 InChI=1S/C14H20O2/c1-8-6-12-11(10(3)15)5-4-9(2)14(12)13(16)7-8/h6,11-14,16H,2,4-5,7H2,1,3H3 1392.0;1156.0;1144.0;1492.0 2 91.055:C1([C])=[C][C][C][C][C]1;95.0852:[C]1[C]C(=[C])[C][C][C]1;107.0489:[C](=[C])[C][C][C]C([C])=O;139.0759:[C](=[C])[C]([C][C]C([C])=O)[C][O] 220.14632988 CNP0142471 C14H20O2 91.055:[C7H8-H]+;95.0852:[C7H9+H]+H+;107.0489:[C7H8O-H]+;139.0759:[C8H10O2]+H+ UHFFFAOYSA VKTCMILHNZQTDC 80.74631797476961 91.055_564.7;95.0852_221.5;107.0489_434.3;139.0759_247.6 4 36 877 877_CNP0142471 0.6380764332245273 0.3389583967651181 InChI=1S/C14H20O2/c1-4-8-13(15)16-14(2,3)11-12-9-6-5-7-10-12/h5-7,9-10H,4,8,11H2,1-3H3 1572.0;348.0;1584.0 2 91.055:[c]1[c][c][c]c([c]1)[C];95.0852:[c]([c])[c][C][C]([C])[C];139.0759:[c]([c])[C]C([C])([C])OC([C])=O 220.14632988 CNP0002508 C14H20O2 91.055:[C7H7]+;95.0852:[C7H10]+H+;139.0759:[C8H11O2]+ UHFFFAOYSA SHSGYHAHMQLYRB 71.95619121376829 91.055_564.7;95.0852_221.5;139.0759_247.6 3 36 877 877_CNP0002508 0.8132420636553153 0.338644595510739 InChI=1S/C14H20O2/c1-13(2)8-6-7-14(3)10(16)5-4-9(15)12(14)11(8)13/h8,11-12H,4-7H2,1-3H3 696.0;796.0;1539.0 2 95.0852:[C][C][C]1[C]C1([C])[C];107.0489:[C]1[C][C][C][C]([C])C1=O;139.0759:[C]1[C]C([C]C([C])([C])C1=O)=O 220.14632988 CNP0288190 C14H20O2 95.0852:[C7H12-H]+;107.0489:[C7H8O-H]+;139.0759:[C8H10O2]+H+ UHFFFAOYSA FKOKHQSDRFQWNI 71.88957553680406 95.0852_221.5;107.0489_434.3;139.0759_247.6 3 36 877 877_CNP0288190 0.524161189001963 0.3200881414479818 InChI=1S/C14H20O2/c1-13(9-5-11-15)7-3-4-8-14(2)10-6-12-16/h3-10,15-16H,11-12H2,1-2H3 696.0;1172.0;796.0 2 91.055:[C](=[C])[C]=C([C])[C]=[C];95.0852:[C]([C])=C([C])[C]=[C][C];107.0489:[C](=[C])[C]=[C][C]=[C][C][O] 220.14632988 CNP0108803 C14H20O2 91.055:[C7H7]+;95.0852:[C7H8+2H]+H+;107.0489:[C7H8O-H]+ UHFFFAOYSA VDPMPASLASNGIB 67.95029635230128 91.055_564.7;95.0852_221.5;107.0489_434.3 3 36 877 877_CNP0108803 0.5213420148600616 0.3125789088840339 InChI=1S/C14H20O2/c1-12(2)5-4-6-13(3)11-10(16-11)9(15)8-7-14(8,12)13/h8,10-11H,4-7H2,1-3H3 1504.0;1392.0;1392.0;1492.0 2 79.0201:[C]1([C][C]1)C([C])=O;95.0852:[C]1[C][C]1C([C])([C])[C];107.0489:[C]1[C][C]1[C]([C])[C]2[C]O2;139.0759:[C]([C])[C]([C])[C]1[C](C([C])=O)O1 220.14632988 CNP0313145 C14H20O2 79.0201:[C5H4O-H]+;95.0852:[C7H11]+;107.0489:[C7H8O-H]+;139.0759:[C8H10O2]+H+ UHFFFAOYSA VIYHCJCTDHYTAS 66.3561898796579 79.0201_195.5;95.0852_221.5;107.0489_434.3;139.0759_247.6 4 36 877 877_CNP0313145 0.5439050844761989 0.2965287642582873 InChI=1S/C14H20O2/c1-9-3-6-12-10(7-9)4-5-11-8-16-13(15)14(11,12)2/h4-5,9-12H,3,6-8H2,1-2H3 1308.0;796.0;1516.0 2 95.0852:[C]1[C][C]([C])[C][C][C]1;107.0489:[C](=[C])[C]([C])[C]([C])[C]=O;139.0759:[C]1([C])[C]OC(C1([C])[C][C])=O 220.14632988 CNP0160772 C14H20O2 95.0852:[C7H12-H]+;107.0489:[C7H8O-H]+;139.0759:[C8H10O2]+H+ UHFFFAOYSA ZSRQNNNSHRCNQE 62.94896561048262 95.0852_221.5;107.0489_434.3;139.0759_247.6 3 36 877 877_CNP0160772 0.580207934187138 1.0 InChI=1S/C12H16O3/c1-3-4-5-6-7-10-8-11(14-2)9-12(13)15-10/h3,8-9H,1,4-7H2,2H3 348.0;348.0;448.0;360.0;1432.0;1256.0;348.0;448.0;1408.0;348.0;696.0;348.0;448.0 2 134.0812:[C](=[C])[C][C][C][C]c([c][c])o;135.0891:[C]([C])[C][C][c][c]c([c])O[C];140.0489:c1([C])[c]c([c]c(=O)o1)O[C];141.0586:c1([C])[c]c([c]c(=O)o1)O[C];142.0645:[C]([C])[c]oc([c][c]O[C])=O;153.0666:[C]([C])c1[c]c([c]c(=O)o1)O[C];153.1013:[C](=[C])[C][C][C][C]c([c])oc=O;154.0747:[C]([C])c1[c]c([c]c(=O)o1)O[C];166.0657:[C]([C])[C]c1[c]c([c]c(=O)o1)O[C];167.0597:[C]([C])[C]c1[c]c([c]c(=O)o1)O[C];168.0678:[C]([C])[C]c1[c]c([c]c(=O)o1)O[C];169.0753:[C]([C])[C]c1[c]c([c]c(=O)o1)O[C];193.0763:[C](=[C])[C][C][C][C]c1[c]c([c]c(=O)o1)[O] 208.109944372 CNP0241112 C12H16O3 134.0812:[C9H11O-H]+;135.0891:[C9H13O-2H]+;140.0489:[C7H7O3]+H+;141.0586:[C7H7O3+H]+H+;142.0645:[C7H8O3+H]+H+;153.0666:[C8H9O3]+;153.1013:[C9H12O2]+H+;154.0747:[C8H9O3]+H+;166.0657:[C9H11O3-H]+;167.0597:[C9H11O3]+;168.0678:[C9H11O3]+H+;169.0753:[C9H11O3+H]+H+;193.0763:[C11H13O3]+ UHFFFAOYSA WQWQHCFZHDDBLY 819.8821753981374 134.0812_102.4;135.0891_112.4;140.0489_524.5;141.0586_142.4;142.0645_107.4;153.0666_107.4;153.1013_374.6;154.0747_129.9;166.0657_109.9;167.0597_274.7;168.0678_274.7;169.0753_874.1;193.0763_524.5 13 40 622 622_CNP0241112 0.9793854282406277 0.9233919214405228 InChI=1S/C12H16O3/c1-8(2)12(15-10(4)13)6-5-9(3)11(14)7-12/h5H,1,6-7H2,2-4H3 348.0;348.0;448.0;348.0;708.0;708.0;1044.0;1144.0;1244.0;696.0;908.0;696.0;448.0 2 134.0812:[C]1[C]=C([C])C([C][C]1[C]=[C])=O;135.0891:[C]1[C]=C([C])C([C][C]1[C]=[C])=O;140.0489:[C](=[C])[C]([C][C]=O)OC([C])=O;141.0586:[C](=[C])[C]([C][C]=O)OC([C])=O;142.0645:[C](=[C])[C]([C][C]=O)OC([C])=O;153.0666:[C]1[C]=[C]C([C][C]1OC([C])=O)=O;153.1013:[C]1[C]=C([C])C([C]C1([C]=[C])[O])=O;154.0747:C(=[C])([C])[C]([C][C]=O)OC([C])=O;166.0657:[C]1[C]=C([C])C([C][C]1OC([C])=O)=O;167.0597:[C]1[C]=C([C])C([C][C]1OC([C])=O)=O;168.0678:[C]1[C]=C([C])C([C][C]1OC([C])=O)=O;169.0753:[C]1[C]=C([C])C([C][C]1OC([C])=O)=O;193.0763:[C]1[C]=C([C])C([C]C1([C]=[C])OC([C])=O)=O 208.109944372 CNP0418025 C12H16O3 134.0812:[C9H10O]+;135.0891:[C9H10O]+H+;140.0489:[C7H7O3]+H+;141.0586:[C7H7O3+H]+H+;142.0645:[C7H7O3+2H]+H+;153.0666:[C8H8O3]+H+;153.1013:[C9H10O2+2H]+H+;154.0747:[C8H10O3]+;166.0657:[C9H11O3-H]+;167.0597:[C9H11O3]+;168.0678:[C9H11O3]+H+;169.0753:[C9H11O3+H]+H+;193.0763:[C11H13O3]+ UHFFFAOYSA GEACSAQGZQDKCB 757.0725772957218 134.0812_102.4;135.0891_112.4;140.0489_524.5;141.0586_142.4;142.0645_107.4;153.0666_107.4;153.1013_374.6;154.0747_129.9;166.0657_109.9;167.0597_274.7;168.0678_274.7;169.0753_874.1;193.0763_524.5 13 40 622 622_CNP0418025 0.9715937137463839 0.8912537543340003 InChI=1S/C12H16O3/c1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13/h3-4,6-7,9-10H,2,5,8H2,1H3,(H,14,15) 612.0;712.0;1144.0;348.0;696.0;696.0;348.0;448.0;1408.0;348.0;796.0;348.0;612.0 2 134.0812:[C]([C])=[C][C][C]1[C][C]=[C]C1=O;135.0891:[C]([C])=[C][C][C]1[C][C]=[C]C1=O;140.0489:[C]1=[C][C]([C]C(=O)[O])[C]C1=O;141.0586:[C]1=[C][C]([C]C(=O)[O])[C]C1=O;142.0645:[C]([C])[C]([C][C]C(=O)[O])[C]=O;153.0666:[C]1=[C][C]([C]C(=O)[O])[C]([C])C1=O;153.1013:[C]([C])[C]=[C][C][C][C][C]C(=O)[O];154.0747:[C]1=[C][C]([C]C(=O)[O])[C]([C])C1=O;166.0657:[C]([C])[C]1[C]([C]=[C]C1=O)[C]C(=O)[O];167.0597:[C]([C])[C]1[C]([C]=[C]C1=O)[C]C(=O)[O];168.0678:[C]([C])[C]1[C]([C]=[C]C1=O)[C]C(=O)[O];169.0753:[C]([C])=[C][C][C]([C][C]C(=O)[O])[C]=O;193.0763:[C]([C])=[C][C][C]1[C]([C]=[C]C1=O)[C]C(=O)[O] 208.109944372 CNP0255727 C12H16O3 134.0812:[C9H10O]+;135.0891:[C9H10O]+H+;140.0489:[C7H7O3]+H+;141.0586:[C7H7O3+H]+H+;142.0645:[C7H8O3+H]+H+;153.0666:[C8H9O3]+;153.1013:[C9H14O2-H]+;154.0747:[C8H9O3]+H+;166.0657:[C9H10O3]+;167.0597:[C9H10O3]+H+;168.0678:[C9H10O3+H]+H+;169.0753:[C9H11O3+H]+H+;193.0763:[C11H13O3]+ UHFFFAOYSA KJWUKJXAYNQYSS 730.7230669351173 134.0812_102.4;135.0891_112.4;140.0489_524.5;141.0586_142.4;142.0645_107.4;153.0666_107.4;153.1013_374.6;154.0747_129.9;166.0657_109.9;167.0597_274.7;168.0678_274.7;169.0753_874.1;193.0763_524.5 13 40 622 622_CNP0255727 0.9567743462899073 0.8901623529839301 InChI=1S/C12H16O3/c1-5-6-9-7-11(14-3)12(15-4)8-10(9)13-2/h5-8H,1-4H3 348.0;348.0;448.0;1584.0;348.0;1584.0;1684.0;1584.0;1324.0;1224.0;708.0;1224.0;808.0;448.0 2 91.0546:[C]([C])=[C]c([c])[c][c];134.0812:[C]([C])=[C][c][c][c]c([c])O[C];135.0891:[C]([C])=[C][c][c][c]c([c])O[C];140.0489:[c]([c]c(c([c])O[C])O[C])[O];141.0586:[c]([c]c([c]O[C])O[C])O[C];142.0645:[c]([c]c([c]O[C])O[C])O[C];153.0666:[c]1[c]c(c([c]c1[O])O[C])O[C];153.1013:[C]([C])=[C][c]c([c][c]O[C])O[C];154.0747:[c]1[c]c(c([c]c1[O])O[C])O[C];166.0657:[c]1[c]c(c([c]c1O[C])O[C])O[C];167.0597:[c]1[c]c(c([c]c1O[C])O[C])O[C];168.0678:[c]1[c]c(c([c]c1O[C])O[C])O[C];169.0753:[c]1[c]c(c([c]c1O[C])O[C])O[C];193.0763:[C](=[C])c1[c]c(c([c]c1O[C])O[C])O[C] 208.109944372 CNP0204500 C12H16O3 91.0546:[C7H6]+H+;134.0812:[C9H9O]+H+;135.0891:[C9H9O+H]+H+;140.0489:[C7H8O3]+;141.0586:[C7H10O3-H]+;142.0645:[C7H10O3]+;153.0666:[C8H8O3]+H+;153.1013:[C9H12O2]+H+;154.0747:[C8H8O3+H]+H+;166.0657:[C9H11O3-H]+;167.0597:[C9H11O3]+;168.0678:[C9H11O3]+H+;169.0753:[C9H11O3+H]+H+;193.0763:[C11H13O3]+ UHFFFAOYSA RKFAZBXYICVSKP 729.8282464219893 91.0546_99.9;134.0812_102.4;135.0891_112.4;140.0489_524.5;141.0586_142.4;142.0645_107.4;153.0666_107.4;153.1013_374.6;154.0747_129.9;166.0657_109.9;167.0597_274.7;168.0678_274.7;169.0753_874.1;193.0763_524.5 14 40 622 622_CNP0204500 0.99120115293112 0.8901623529839301 InChI=1S/C12H16O3/c1-5-6-9-7-10(13-2)12(15-4)11(8-9)14-3/h5-8H,1-4H3 348.0;348.0;448.0;1584.0;348.0;1584.0;1684.0;1584.0;1324.0;1224.0;708.0;1224.0;808.0;448.0 2 91.0546:[C]([C])=[C]c([c])[c][c];134.0812:[C]([C])=[C]c([c])[c][c][c]O[C];135.0891:[C]([C])=[C]c([c])[c][c][c]O[C];140.0489:c([c])(c(c([c])O[C])O[C])[O];141.0586:c([c])(c([c]O[C])O[C])O[C];142.0645:c([c])(c([c]O[C])O[C])O[C];153.0666:[c]1[c]c(c(c([c]1)O[C])O[C])[O];153.1013:[C]([C])=[C][c][c]c([c]O[C])O[C];154.0747:[c]1[c]c(c(c([c]1)O[C])O[C])[O];166.0657:[c]1[c]c(c(c([c]1)O[C])O[C])O[C];167.0597:[c]1[c]c(c(c([c]1)O[C])O[C])O[C];168.0678:[c]1[c]c(c(c([c]1)O[C])O[C])O[C];169.0753:[c]1[c]c(c(c([c]1)O[C])O[C])O[C];193.0763:[C](=[C])c1[c]c(c(c([c]1)O[C])O[C])O[C] 208.109944372 CNP0214823 C12H16O3 91.0546:[C7H6]+H+;134.0812:[C9H9O]+H+;135.0891:[C9H9O+H]+H+;140.0489:[C7H8O3]+;141.0586:[C7H10O3-H]+;142.0645:[C7H10O3]+;153.0666:[C8H8O3]+H+;153.1013:[C9H12O2]+H+;154.0747:[C8H8O3+H]+H+;166.0657:[C9H11O3-H]+;167.0597:[C9H11O3]+;168.0678:[C9H11O3]+H+;169.0753:[C9H11O3+H]+H+;193.0763:[C11H13O3]+ UHFFFAOYSA RRXOQHQFJOQLQR 729.8282464219893 91.0546_99.9;134.0812_102.4;135.0891_112.4;140.0489_524.5;141.0586_142.4;142.0645_107.4;153.0666_107.4;153.1013_374.6;154.0747_129.9;166.0657_109.9;167.0597_274.7;168.0678_274.7;169.0753_874.1;193.0763_524.5 14 40 622 622_CNP0214823 0.9980244062931113 0.8901623529839301 InChI=1S/C12H16O3/c1-5-6-9-7-8-10(13-2)12(15-4)11(9)14-3/h5-8H,1-4H3 348.0;348.0;448.0;1584.0;348.0;1584.0;1684.0;1584.0;1324.0;1224.0;708.0;1224.0;808.0;448.0 2 91.0546:[C]([C])=[C]c([c][c])[c];134.0812:[C]([C])=[C]c([c][c])[c][c]O[C];135.0891:[C]([C])=[C]c([c][c])[c][c]O[C];140.0489:[c]([c])c(c([c]O[C])O[C])[O];141.0586:c([c])(c([c]O[C])O[C])O[C];142.0645:c([c])(c([c]O[C])O[C])O[C];153.0666:[c]1[c][c]c(c(c1[O])O[C])O[C];153.1013:[C]([C])=[C]c([c])c([c]O[C])O[C];154.0747:[c]1[c][c]c(c(c1[O])O[C])O[C];166.0657:[c]1[c][c]c(c(c1O[C])O[C])O[C];167.0597:[c]1[c][c]c(c(c1O[C])O[C])O[C];168.0678:[c]1[c][c]c(c(c1O[C])O[C])O[C];169.0753:[c]1[c][c]c(c(c1O[C])O[C])O[C];193.0763:[C](=[C])c1[c][c]c(c(c1O[C])O[C])O[C] 208.109944372 CNP0265837 C12H16O3 91.0546:[C7H6]+H+;134.0812:[C9H9O]+H+;135.0891:[C9H9O+H]+H+;140.0489:[C7H8O3]+;141.0586:[C7H10O3-H]+;142.0645:[C7H10O3]+;153.0666:[C8H8O3]+H+;153.1013:[C9H12O2]+H+;154.0747:[C8H8O3+H]+H+;166.0657:[C9H11O3-H]+;167.0597:[C9H11O3]+;168.0678:[C9H11O3]+H+;169.0753:[C9H11O3+H]+H+;193.0763:[C11H13O3]+ UHFFFAOYSA BWDCJRUCCWZCIY 729.8282464219893 91.0546_99.9;134.0812_102.4;135.0891_112.4;140.0489_524.5;141.0586_142.4;142.0645_107.4;153.0666_107.4;153.1013_374.6;154.0747_129.9;166.0657_109.9;167.0597_274.7;168.0678_274.7;169.0753_874.1;193.0763_524.5 14 40 622 622_CNP0265837 0.9964157876433972 0.8871748439470546 InChI=1S/C12H16O3/c1-5-6-9-7-11(14-3)12(15-4)8-10(9)13-2/h5,7-8H,1,6H2,2-4H3 348.0;348.0;448.0;1584.0;360.0;1584.0;1684.0;1584.0;1324.0;1224.0;708.0;1224.0;808.0;448.0 2 91.0546:[C](=[C])[C]c([c])[c][c];134.0812:[C](=[C])[C][c][c][c]c([c])O[C];135.0891:[C](=[C])[C][c][c][c]c([c])O[C];140.0489:[c]([c]c(c([c])O[C])O[C])[O];141.0586:[c]([c]c([c]O[C])O[C])O[C];142.0645:[c]([c]c([c]O[C])O[C])O[C];153.0666:[c]1[c]c(c([c]c1[O])O[C])O[C];153.1013:[C](=[C])[C][c]c([c][c]O[C])O[C];154.0747:[c]1[c]c(c([c]c1[O])O[C])O[C];166.0657:[c]1[c]c(c([c]c1O[C])O[C])O[C];167.0597:[c]1[c]c(c([c]c1O[C])O[C])O[C];168.0678:[c]1[c]c(c([c]c1O[C])O[C])O[C];169.0753:[c]1[c]c(c([c]c1O[C])O[C])O[C];193.0763:[C](=[C])[C]c1[c]c(c([c]c1[O])O[C])O[C] 208.109944372 CNP0143891 C12H16O3 91.0546:[C7H6]+H+;134.0812:[C9H9O]+H+;135.0891:[C9H9O+H]+H+;140.0489:[C7H8O3]+;141.0586:[C7H10O3-H]+;142.0645:[C7H10O3]+;153.0666:[C8H8O3]+H+;153.1013:[C9H12O2]+H+;154.0747:[C8H8O3+H]+H+;166.0657:[C9H11O3-H]+;167.0597:[C9H11O3]+;168.0678:[C9H11O3]+H+;169.0753:[C9H11O3+H]+H+;193.0763:[C11H13O3]+ UHFFFAOYSA AUNAUZZQBAIQFJ 727.3788410138142 91.0546_99.9;134.0812_102.4;135.0891_112.4;140.0489_524.5;141.0586_142.4;142.0645_107.4;153.0666_107.4;153.1013_374.6;154.0747_129.9;166.0657_109.9;167.0597_274.7;168.0678_274.7;169.0753_874.1;193.0763_524.5 14 40 622 622_CNP0143891 0.9904862896640145 0.8871748439470546 InChI=1S/C12H16O3/c1-5-6-9-7-10(13-2)12(15-4)11(8-9)14-3/h5,7-8H,1,6H2,2-4H3 348.0;348.0;448.0;1584.0;360.0;1584.0;1684.0;1584.0;1324.0;1224.0;708.0;1224.0;808.0;448.0 2 91.0546:[C](=[C])[C]c([c])[c][c];134.0812:[C](=[C])[C]c([c])[c][c][c]O[C];135.0891:[C](=[C])[C]c([c])[c][c][c]O[C];140.0489:c([c])(c(c([c])O[C])O[C])[O];141.0586:c([c])(c([c]O[C])O[C])O[C];142.0645:c([c])(c([c]O[C])O[C])O[C];153.0666:[c]1[c]c(c(c([c]1)O[C])O[C])[O];153.1013:[C](=[C])[C][c][c]c([c]O[C])O[C];154.0747:[c]1[c]c(c(c([c]1)O[C])O[C])[O];166.0657:[c]1[c]c(c(c([c]1)O[C])O[C])O[C];167.0597:[c]1[c]c(c(c([c]1)O[C])O[C])O[C];168.0678:[c]1[c]c(c(c([c]1)O[C])O[C])O[C];169.0753:[c]1[c]c(c(c([c]1)O[C])O[C])O[C];193.0763:[C](=[C])[C]c1[c]c(c(c([c]1)O[C])O[C])[O] 208.109944372 CNP0286854 C12H16O3 91.0546:[C7H6]+H+;134.0812:[C9H9O]+H+;135.0891:[C9H9O+H]+H+;140.0489:[C7H8O3]+;141.0586:[C7H10O3-H]+;142.0645:[C7H10O3]+;153.0666:[C8H8O3]+H+;153.1013:[C9H12O2]+H+;154.0747:[C8H8O3+H]+H+;166.0657:[C9H11O3-H]+;167.0597:[C9H11O3]+;168.0678:[C9H11O3]+H+;169.0753:[C9H11O3+H]+H+;193.0763:[C11H13O3]+ UHFFFAOYSA BPLQKQKXWHCZSS 727.3788410138142 91.0546_99.9;134.0812_102.4;135.0891_112.4;140.0489_524.5;141.0586_142.4;142.0645_107.4;153.0666_107.4;153.1013_374.6;154.0747_129.9;166.0657_109.9;167.0597_274.7;168.0678_274.7;169.0753_874.1;193.0763_524.5 14 40 622 622_CNP0286854 1.0 0.8843766826441645 InChI=1S/C12H16O3/c1-9(2)3-4-11-7-10(8-13)5-6-15-12(11)14/h3,5-7,11,13H,4,8H2,1-2H3 612.0;712.0;1156.0;348.0;1056.0;1156.0;348.0;448.0;1408.0;348.0;696.0;348.0;612.0 2 134.0812:[C]([C]=C([C])[C])[C]([C]=[C])[C]=O;135.0891:[C]([C]=C([C])[C])[C]([C]=[C])[C]=O;140.0489:[C]1=[C]C(=[C][C]C(=O)O1)[C][O];141.0586:[C]1=[C]C(=[C][C]C(=O)O1)[C][O];142.0645:[C](=[C][C]([C])C(=O)O[C])[C][O];153.0666:[C]1=[C]C(=[C][C]([C])C(=O)O1)[C][O];153.1013:[C]([C]=C([C])[C])[C]C(=O)O[C]=[C];154.0747:[C]1=[C]C(=[C][C]([C])C(=O)O1)[C][O];166.0657:[C]([C])[C]1[C]=C([C]=[C]OC1=O)[C][O];167.0597:[C]([C])[C]1[C]=C([C]=[C]OC1=O)[C][O];168.0678:[C]([C])[C]1[C]=C([C]=[C]OC1=O)[C][O];169.0753:[C]([C]=[C][C])[C]([C]=[C][C][O])C(=O)[O];193.0763:[C]([C]=[C][C])[C]1[C]=C([C]=[C]OC1=O)[C][O] 208.109944372 CNP0225583 C12H16O3 134.0812:[C9H9O]+H+;135.0891:[C9H9O+H]+H+;140.0489:[C7H7O3]+H+;141.0586:[C7H7O3+H]+H+;142.0645:[C7H8O3+H]+H+;153.0666:[C8H9O3]+;153.1013:[C9H12O2]+H+;154.0747:[C8H9O3]+H+;166.0657:[C9H10O3]+;167.0597:[C9H10O3]+H+;168.0678:[C9H10O3+H]+H+;169.0753:[C9H11O3+H]+H+;193.0763:[C11H13O3]+ UHFFFAOYSA GBGOKTDQCPDZMS 725.0846784376857 134.0812_102.4;135.0891_112.4;140.0489_524.5;141.0586_142.4;142.0645_107.4;153.0666_107.4;153.1013_374.6;154.0747_129.9;166.0657_109.9;167.0597_274.7;168.0678_274.7;169.0753_874.1;193.0763_524.5 13 40 622 622_CNP0225583 0.9068119510123195 0.8760505085263075 InChI=1S/C12H16O3/c1-5-6-10-11(14-3)7-9(13-2)8-12(10)15-4/h5-8H,1-4H3 348.0;348.0;448.0;348.0;1584.0;1684.0;1584.0;1584.0;1684.0;708.0;1224.0;808.0;448.0 2 134.0812:[C]([C])=[C]c([c][c])c([c])O[C];135.0891:[C]([C])=[C]c([c][c])c([c])O[C];140.0489:c([c][c]O[C])([c][c]O[C])[O];141.0586:c([c][c]O[C])([c][c]O[C])[O];142.0645:c([c][c]O[C])([c][c]O[C])[O];153.0666:c1([c]c([c]c([c]1)O[C])O[C])[O];153.1013:[C]([C])=[C][c]c([c][c]O[C])O[C];154.0747:c1([c]c([c]c([c]1)O[C])O[C])[O];166.0657:c1([c]c([c]c([c]1)O[C])O[C])O[C];167.0597:c1([c]c([c]c([c]1)O[C])O[C])O[C];168.0678:c1([c]c([c]c([c]1)O[C])O[C])O[C];169.0753:c1([c]c([c]c([c]1)O[C])O[C])O[C];193.0763:[C](=[C])c1c([c]c([c]c1O[C])O[C])O[C] 208.109944372 CNP0238736 C12H16O3 134.0812:[C9H9O]+H+;135.0891:[C9H9O+H]+H+;140.0489:[C7H8O3]+;141.0586:[C7H8O3]+H+;142.0645:[C7H8O3+H]+H+;153.0666:[C8H8O3]+H+;153.1013:[C9H12O2]+H+;154.0747:[C8H8O3+H]+H+;166.0657:[C9H11O3-H]+;167.0597:[C9H11O3]+;168.0678:[C9H11O3]+H+;169.0753:[C9H11O3+H]+H+;193.0763:[C11H13O3]+ UHFFFAOYSA YBMDBMYALSGVCL 718.2581966891935 134.0812_102.4;135.0891_112.4;140.0489_524.5;141.0586_142.4;142.0645_107.4;153.0666_107.4;153.1013_374.6;154.0747_129.9;166.0657_109.9;167.0597_274.7;168.0678_274.7;169.0753_874.1;193.0763_524.5 13 40 622 622_CNP0238736 0.9576612812459699 0.8758388038219885 InChI=1S/C12H16O3/c1-2-3-8-12(14)10-7-5-4-6-9(10)11(13)15-12/h4,6,14H,2-3,5,7-8H2,1H3 448.0;696.0;696.0;1451.0;348.0;1768.0;1156.0;1056.0;1044.0;1144.0;1244.0;448.0;1156.0;696.0;348.0 2 91.0546:[C]1[C]=[C]C(=[C][C]1)[C];114.0924:[C]([C])[C][C][C]([C][C])[O];134.0812:[C]1[C]=[C][C]=C([C]1)[C]([C][C])[O];135.0891:[C]1[C]=[C][C]=C([C]1)[C]([C][C])[O];140.0489:[C]([C])[C]C1([C]=[C]C(=O)O1)[O];141.0586:[C]([C])[C]C1([C]=[C]C(=O)O1)[O];142.0645:[C]([C])[C]C1([C]=[C]C(=O)O1)[O];153.0666:[C]1[C]=[C]C2=C([C]1)[C]([O])OC2=O;153.1013:[C]1[C]=[C][C]=C([C]1)C([C][C])([O])[O];154.0747:[C]([C])[C][C]C1([C]=[C]C(=O)O1)[O];166.0657:[C]1[C]=[C]C2=C([C]1)C([C])([O])OC2=O;167.0597:[C]1[C]=[C]C2=C([C]1)C([C])([O])OC2=O;168.0678:[C]([C])[C][C]C1(C([C])=[C]C(=O)O1)[O];169.0753:[C]([C])[C][C]C1(C([C])=[C]C(=O)O1)[O];193.0763:[C]([C])[C]C1(C=2[C][C][C]=[C]C2C(=O)O1)[O] 208.109944372 CNP0337689 C12H16O3 91.0546:[C7H6]+H+;114.0924:[C7H12O+H]+H+;134.0812:[C9H11O-H]+;135.0891:[C9H11O]+;140.0489:[C7H7O3]+H+;141.0586:[C7H7O3+H]+H+;142.0645:[C7H7O3+2H]+H+;153.0666:[C8H7O3+H]+H+;153.1013:[C9H11O2+H]+H+;154.0747:[C8H10O3]+;166.0657:[C9H9O3]+H+;167.0597:[C9H9O3+H]+H+;168.0678:[C9H12O3]+;169.0753:[C9H12O3]+H+;193.0763:[C11H13O3]+ UHFFFAOYSA JGIFAEPLZJPSHA 718.0846237756745 91.0546_99.9;114.0924_187.3;134.0812_102.4;135.0891_112.4;140.0489_524.5;141.0586_142.4;142.0645_107.4;153.0666_107.4;153.1013_374.6;154.0747_129.9;166.0657_109.9;167.0597_274.7;168.0678_274.7;169.0753_874.1;193.0763_524.5 15 40 622 622_CNP0337689 0.9487733393288317 0.8751054930168848 InChI=1S/C12H16O3/c1-4-5-8(2)11-10(7-13)6-9(3)12(14)15-11/h5-6,13H,4,7H2,1-3H3 612.0;696.0;696.0;1156.0;348.0;1156.0;1056.0;348.0;448.0;1244.0;1044.0;972.0;1044.0;612.0 2 91.0546:[C]([C])[C]=C([C])[c][c];134.0812:C([C])(=[C])[c]c([c][c][C])[C][O];135.0891:C([C])(=[C])[c]c([c][c][C])[C][O];140.0489:c1([C])[c]c([C][O])[c]oc1=O;141.0586:c1([C])[c]c([C][O])[c]oc1=O;142.0645:C([C])(=[C])c([c][C][O])oc=O;153.0666:[C]([C])=C([C])c([c][C][O])oc=O;153.1013:[C]([C])[C]=C([C])c(c([c])[C][O])o;154.0747:[C]([C])=C([C])c([c][C][O])oc=O;166.0657:[C]([C])c1c([c]c([C])c(=O)o1)[C][O];167.0597:[C]([C])c1c([c]c([C])c(=O)o1)[C][O];168.0678:[C]([C])[C]=C([C])c([c][C][O])oc=O;169.0753:[C]([C])[C]=C([C])c([c][C][O])oc=O;193.0763:[C]([C])=C([C])c1c([c]c([C])c(=O)o1)[C][O] 208.109944372 CNP0431198 C12H16O3 91.0546:[C7H8-H]+;134.0812:[C9H11O-H]+;135.0891:[C9H11O]+;140.0489:[C7H7O3]+H+;141.0586:[C7H7O3+H]+H+;142.0645:[C7H7O3+2H]+H+;153.0666:[C8H9O3]+;153.1013:[C9H13O2]+;154.0747:[C8H9O3]+H+;166.0657:[C9H10O3]+;167.0597:[C9H10O3]+H+;168.0678:[C9H12O3]+;169.0753:[C9H12O3]+H+;193.0763:[C11H13O3]+ UHFFFAOYSA LQZCOANANYLYJD 717.483395317543 91.0546_99.9;134.0812_102.4;135.0891_112.4;140.0489_524.5;141.0586_142.4;142.0645_107.4;153.0666_107.4;153.1013_374.6;154.0747_129.9;166.0657_109.9;167.0597_274.7;168.0678_274.7;169.0753_874.1;193.0763_524.5 14 40 622 622_CNP0431198 0.9170948140272905 0.8691024735933242 InChI=1S/C12H16O3/c1-2-3-7-10-11-8(12(14)15-10)5-4-6-9(11)13/h4-5,9-10,13H,2-3,6-7H2,1H3 448.0;696.0;696.0;348.0;2032.0;1156.0;1056.0;808.0;1144.0;1244.0;448.0;1060.0;1044.0;348.0 2 114.0924:[C]([C])[C][C][C][C][C][O];134.0812:[C]1=[C][C][C](C(=[C]1)[C][C][C])[O];135.0891:[C]1=[C][C][C](C(=[C]1)[C][C][C])[O];140.0489:[C]1=[C][C][C]([C]=C1C(=O)[O])[O];141.0586:[C]([C])[C]1C(=[C]C(=O)O1)[C][O];142.0645:[C]([C])[C]1C(=[C]C(=O)O1)[C][O];153.0666:[C]1=[C][C][C](C2=C1C(=O)O[C]2)[O];153.1013:[C]([C])[C][C][C]1[C]=C([C])C(=O)O1;154.0747:[C]([C])[C][C]1C(=[C]C(=O)O1)[C][O];166.0657:[C]1=[C][C][C](C2=C1C(=O)O[C]2[C])[O];167.0597:[C]1=[C][C][C](C2=C1C(=O)O[C]2[C])[O];168.0678:[C]([C])[C][C][C]1C(=[C]C(=O)O1)[C][O];169.0753:[C]([C])[C][C][C]1C(=[C]C(=O)O1)[C][O];193.0763:[C]([C])[C][C]1C2=C([C]=[C][C][C]2[O])C(=O)O1 208.109944372 CNP0203151 C12H16O3 114.0924:[C7H12O+H]+H+;134.0812:[C9H11O-H]+;135.0891:[C9H11O]+;140.0489:[C7H6O3+H]+H+;141.0586:[C7H7O3+H]+H+;142.0645:[C7H7O3+2H]+H+;153.0666:[C8H7O3+H]+H+;153.1013:[C9H11O2+H]+H+;154.0747:[C8H9O3]+H+;166.0657:[C9H9O3]+H+;167.0597:[C9H9O3+H]+H+;168.0678:[C9H12O3]+;169.0753:[C9H12O3]+H+;193.0763:[C11H13O3]+ UHFFFAOYSA BPZGLXVGANTPTC 712.5616266935968 114.0924_187.3;134.0812_102.4;135.0891_112.4;140.0489_524.5;141.0586_142.4;142.0645_107.4;153.0666_107.4;153.1013_374.6;154.0747_129.9;166.0657_109.9;167.0597_274.7;168.0678_274.7;169.0753_874.1;193.0763_524.5 14 40 622 622_CNP0203151 0.950510272373914 0.8666847371860689 InChI=1S/C12H16O3/c1-2-5-9-8-11-10(15-11)6-3-4-7-12(13)14-9/h3-4,6-7,9-11H,2,5,8H2,1H3 448.0;1044.0;960.0;1516.0;348.0;808.0;1156.0;1056.0;808.0;1044.0;1044.0;708.0;696.0;808.0;348.0 2 91.0546:[C]([C]=[C][C][C][C])=[C];114.0924:[C]([C])[C][C][C][C]1[C]O1;134.0812:[C]([C]=[C][C]1[C]([C][C][C])O1)=[C];135.0891:[C]([C]=[C][C]1[C]([C][C][C])O1)=[C];140.0489:[C]([C]=[C][C]1[C]O1)=[C]C(=O)[O];141.0586:[C]([C])[C]([C][C]1[C]O1)O[C]=O;142.0645:[C]([C])[C]([C][C]1[C]O1)O[C]=O;153.0666:[C]([C]=[C][C]1[C]([C])O1)=[C]C(=O)[O];153.1013:[C]([C])[C][C]OC([C]=[C][C]=[C])=O;154.0747:[C]([C]=[C][C]1[C]([C])O1)=[C]C(=O)[O];166.0657:[C]=1[C]=[C][C]2[C]([C][C]OC([C]1)=O)O2;167.0597:[C]=1[C]=[C][C]2[C]([C][C]OC([C]1)=O)O2;168.0678:[C]([C])[C]([C][C]1[C]O1)OC([C]=[C])=O;169.0753:[C]([C])[C][C]([C][C]1[C]([C])O1)O[C]=O;193.0763:[C]=1[C]=[C][C]2[C]([C][C]([C][C])OC([C]1)=O)O2 208.109944372 CNP0302876 C12H16O3 91.0546:[C7H8-H]+;114.0924:[C7H12O+H]+H+;134.0812:[C9H11O-H]+;135.0891:[C9H11O]+;140.0489:[C7H6O3+H]+H+;141.0586:[C7H9O3]+;142.0645:[C7H9O3]+H+;153.0666:[C8H8O3]+H+;153.1013:[C9H12O2]+H+;154.0747:[C8H8O3+H]+H+;166.0657:[C9H9O3]+H+;167.0597:[C9H9O3+H]+H+;168.0678:[C9H11O3]+H+;169.0753:[C9H13O3]+;193.0763:[C11H13O3]+ UHFFFAOYSA PBTXLWGLUDWVOG 710.5793677084771 91.0546_99.9;114.0924_187.3;134.0812_102.4;135.0891_112.4;140.0489_524.5;141.0586_142.4;142.0645_107.4;153.0666_107.4;153.1013_374.6;154.0747_129.9;166.0657_109.9;167.0597_274.7;168.0678_274.7;169.0753_874.1;193.0763_524.5 15 40 622 622_CNP0302876 0.9232880912477267 0.8663604952414409 InChI=1S/C12H16O3/c1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13/h2-4,9-10H,1,5-8H2,(H,14,15) 712.0;612.0;612.0;1244.0;712.0;796.0;696.0;448.0;348.0;348.0;1044.0;696.0;448.0;1144.0 2 91.0546:[C](=[C])[C]=[C][C][C][C];134.0812:[C](=[C])[C][C]1[C]([C][C]C1=O)[C];135.0891:[C](=[C])[C][C]1[C]([C][C]C1=O)[C];140.0489:[C]1[C][C]([C]C(=O)[O])[C]C1=O;141.0586:[C]1[C][C]([C]C(=O)[O])[C]C1=O;142.0645:[C]1[C][C]([C]C(=O)[O])[C]C1=O;153.0666:[C](=[C])[C][C]([C][C]C(=O)[O])[C]=O;153.1013:[C](=[C])[C]=[C][C][C][C][C]C(=O)[O];154.0747:[C]1[C][C]([C]C(=O)[O])[C]([C])C1=O;166.0657:[C](=[C])[C][C]([C][C]C(=O)[O])C([C])=O;167.0597:[C]([C])[C]1[C]([C][C]C1=O)[C]C(=O)[O];168.0678:[C]([C])[C]1[C]([C][C]C1=O)[C]C(=O)[O];169.0753:[C]([C])[C]1[C]([C][C]C1=O)[C]C(=O)[O];193.0763:[C]([C])=[C][C][C]1[C]([C][C]C1=O)[C]C(=O)[O] 208.109944372 CNP0337423 C12H16O3 91.0546:[C7H9-2H]+;134.0812:[C9H11O-H]+;135.0891:[C9H11O]+;140.0489:[C7H9O3-H]+;141.0586:[C7H9O3]+;142.0645:[C7H9O3]+H+;153.0666:[C8H9O3]+;153.1013:[C9H12O2]+H+;154.0747:[C8H11O3-H]+;166.0657:[C9H11O3-H]+;167.0597:[C9H12O3-H]+;168.0678:[C9H12O3]+;169.0753:[C9H12O3]+H+;193.0763:[C11H14O3-H]+ UHFFFAOYSA GZTJZQTVWWHUNH 710.3135275175603 91.0546_99.9;134.0812_102.4;135.0891_112.4;140.0489_524.5;141.0586_142.4;142.0645_107.4;153.0666_107.4;153.1013_374.6;154.0747_129.9;166.0657_109.9;167.0597_274.7;168.0678_274.7;169.0753_874.1;193.0763_524.5 14 40 622 622_CNP0337423 0.9425834208953636 0.8649081433944853 InChI=1S/C12H16O3/c1-2-4-10(14)7-9-5-3-6-12(15)11(9)8-13/h2-6,10,13-15H,7-8H2,1H3 348.0;348.0;448.0;1684.0;348.0;1572.0;1324.0;1672.0;1572.0;1572.0;1672.0;1224.0;1572.0;448.0 2 91.0546:[C]([C])=[C][C][C][c][c];134.0812:[C]([C])=[C][C]([C]c([c][c])[c])[O];135.0891:[C]([C])=[C][C]([C][c][c][c][c])[O];140.0489:c([c])([C][C][O])c([C][O])[c][O];141.0586:c([c])([C][C][O])c([C][O])[c][O];142.0645:c([c])([C][C][O])c([C][O])[c][O];153.0666:[C](=[C])[C]([C][c]c([C][O])[c][O])[O];153.1013:[C]([C])=[C][C]([C]c([c])[c][C][O])[O];154.0747:[C](=[C])[C]([C][c]c([C][O])[c][O])[O];166.0657:[c]1[c][c]c(c([C][O])c1[C][C][O])[O];167.0597:[c]1[c][c]c(c([C][O])c1[C][C][O])[O];168.0678:[c]1[c][c]c(c([C][O])c1[C][C][O])[O];169.0753:[c]1[c][c]c(c([C][O])c1[C][C][O])[O];193.0763:[C](=[C])[C]([C]c1[c][c][c]c(c1[C][O])[O])[O] 208.109944372 CNP0132935 C12H16O3 91.0546:[C7H8-H]+;134.0812:[C9H10O]+;135.0891:[C9H12O-H]+;140.0489:[C7H9O3-H]+;141.0586:[C7H9O3]+;142.0645:[C7H9O3]+H+;153.0666:[C8H10O3-H]+;153.1013:[C9H13O2]+;154.0747:[C8H10O3]+;166.0657:[C9H11O3-H]+;167.0597:[C9H11O3]+;168.0678:[C9H11O3]+H+;169.0753:[C9H11O3+H]+H+;193.0763:[C11H13O3]+ UHFFFAOYSA OUIAYMYHBTUCQR 709.1227701258348 91.0546_99.9;134.0812_102.4;135.0891_112.4;140.0489_524.5;141.0586_142.4;142.0645_107.4;153.0666_107.4;153.1013_374.6;154.0747_129.9;166.0657_109.9;167.0597_274.7;168.0678_274.7;169.0753_874.1;193.0763_524.5 14 40 622 622_CNP0132935 0.93327813143608 0.8395852665041127 InChI=1S/C12H16O3/c1-2-3-4-11-10-7-8(13)5-6-9(10)12(14)15-11/h5-6,8,11,13H,2-4,7H2,1H3 448.0;1044.0;1144.0;348.0;2032.0;1156.0;1056.0;808.0;1144.0;1244.0;448.0;696.0;1044.0;348.0 2 114.0924:[C]([C])[C][C][C]([C][C])[O];134.0812:[C]([C])[C]C=1[C][C]([C]=[C][C]1)[O];135.0891:[C]([C])[C]C=1[C][C]([C]=[C][C]1)[O];140.0489:[C]1=[C][C]([C][C]=C1C(=O)[O])[O];141.0586:[C]([C]C1=[C]C(=O)O[C]1[C])[O];142.0645:[C]([C]C1=[C]C(=O)O[C]1[C])[O];153.0666:[C]1=[C][C]([C]C2=C1C(=O)O[C]2)[O];153.1013:[C]([C])[C][C][C]1C([C])=[C]C(=O)O1;154.0747:[C]([C])[C]1C([C][C][O])=[C]C(=O)O1;166.0657:[C]1=[C][C]([C]C2=C1C(=O)O[C]2[C])[O];167.0597:[C]1=[C][C]([C]C2=C1C(=O)O[C]2[C])[O];168.0678:[C]([C])[C][C]1C([C][C][O])=[C]C(=O)O1;169.0753:[C]([C])[C][C]1C([C][C][O])=[C]C(=O)O1;193.0763:[C]([C])[C][C]1C=2[C][C]([C]=[C]C2C(=O)O1)[O] 208.109944372 CNP0085940 C12H16O3 114.0924:[C7H12O+H]+H+;134.0812:[C9H11O-H]+;135.0891:[C9H11O]+;140.0489:[C7H6O3+H]+H+;141.0586:[C7H7O3+H]+H+;142.0645:[C7H7O3+2H]+H+;153.0666:[C8H7O3+H]+H+;153.1013:[C9H12O2]+H+;154.0747:[C8H9O3]+H+;166.0657:[C9H9O3]+H+;167.0597:[C9H9O3+H]+H+;168.0678:[C9H11O3]+H+;169.0753:[C9H11O3+H]+H+;193.0763:[C11H13O3]+ UHFFFAOYSA KJURTCMSBATNFW 688.3609947336168 114.0924_187.3;134.0812_102.4;135.0891_112.4;140.0489_524.5;141.0586_142.4;142.0645_107.4;153.0666_107.4;153.1013_374.6;154.0747_129.9;166.0657_109.9;167.0597_274.7;168.0678_274.7;169.0753_874.1;193.0763_524.5 14 40 622 622_CNP0085940 0.9381597367710959 0.8207640185179493 InChI=1S/C12H16O3/c1-4-5-8(2)11-7-6-10(9(3)13)12(14)15-11/h5-7,9,13H,4H2,1-3H3 612.0;712.0;1508.0;1420.0;348.0;1156.0;1056.0;348.0;448.0;1936.0;1060.0;1060.0;1160.0;612.0 2 91.0546:[C]([C])=C([C])[c][c][c];134.0812:[c]([c][c][C]([C])[O])[c]C([C])=[C];135.0891:[c]([c][c][C]([C])[O])[c]C([C])=[C];140.0489:[c]1[c]c([C]([C])[O])c(=O)o[c]1;141.0586:[c]1[c]c([C]([C])[O])c(=O)o[c]1;142.0645:[C]([C])[c]oc([c][C]([C])[O])=O;153.0666:[c]1[c]c([C]([C])[O])c(=O)oc1[C];153.1013:[C]([C])[C]=C([C])c([c][c])oc=O;154.0747:[c]1[c]c([C]([C])[O])c(=O)oc1[C];166.0657:[c]1[c]c([C]([C])[O])c(=O)oc1[C][C];167.0597:[c]1[c]c([C]([C])[O])c(=O)oc1[C][C];168.0678:[c]1[c]c([C]([C])[O])c(=O)oc1[C][C];169.0753:C([C])(=[C])c([c])oc([c][C]([C])[O])=O;193.0763:[C]([C])=C([C])c1[c][c]c([C]([C])[O])c(=O)o1 208.109944372 CNP0071837 C12H16O3 91.0546:[C7H8-H]+;134.0812:[C9H11O-H]+;135.0891:[C9H11O]+;140.0489:[C7H7O3]+H+;141.0586:[C7H7O3+H]+H+;142.0645:[C7H8O3+H]+H+;153.0666:[C8H7O3+H]+H+;153.1013:[C9H11O2+H]+H+;154.0747:[C8H7O3+2H]+H+;166.0657:[C9H10O3]+;167.0597:[C9H10O3]+H+;168.0678:[C9H10O3+H]+H+;169.0753:[C9H10O3+2H]+H+;193.0763:[C11H13O3]+ UHFFFAOYSA VSEOEXSPCMUHTQ 672.9297889910134 91.0546_99.9;134.0812_102.4;135.0891_112.4;140.0489_524.5;141.0586_142.4;142.0645_107.4;153.0666_107.4;153.1013_374.6;154.0747_129.9;166.0657_109.9;167.0597_274.7;168.0678_274.7;169.0753_874.1;193.0763_524.5 14 40 622 622_CNP0071837 0.8926188055155012 0.8167752294117091 InChI=1S/C12H16O3/c1-3-15-12(14)8-11(13)10-7-5-4-6-9(10)2/h4-7,11,13H,3,8H2,1-2H3 908.0;1224.0;348.0;1224.0;348.0;908.0;448.0;348.0;1572.0;1324.0;1224.0;1572.0;1684.0;1324.0;808.0 2 91.0546:[c]1[c][c]c([C])[c][c]1;115.0545:[c]1[c][c]c([C])c([c]1)[C][C];134.0812:[c]1[c][c]c([C])c([c]1)[C]([C])[O];135.0891:[c]1[c][c]c([C])c([c]1)[C]([C])[O];140.0489:[c]([c])[c][C]([C]C(=O)O[C])[O];141.0586:[C]([C])OC([C][C]([c][c])[O])=O;142.0645:[C]([C])OC([C][C]([c][c])[O])=O;153.0666:[c]([c])[c][c][C]([C]C(=O)O[C])[O];153.1013:[C]([C])OC([C][C][c]c([C])[c])=O;154.0747:[C]([C])OC([C][C]([c][c][c])[O])=O;166.0657:[c]1[c][c][c]c([c]1)[C]([C]C(=O)[O])[O];167.0597:[c]1[c][c][c]c([c]1)[C]([C]C(=O)[O])[O];168.0678:[C]([C])OC([C][C]([c][c][c][c])[O])=O;169.0753:[C]([C])OC([C][C]([c]c([C])[c])[O])=O;193.0763:[c]1[c][c]c([C])c([c]1)[C]([C]C(=O)O[C])[O] 208.109944372 CNP0296270 C12H16O3 91.0546:[C7H7]+;115.0545:[C9H9-2H]+;134.0812:[C9H11O-H]+;135.0891:[C9H11O]+;140.0489:[C7H8O3]+;141.0586:[C7H10O3-H]+;142.0645:[C7H10O3]+;153.0666:[C8H9O3]+;153.1013:[C9H11O2+H]+H+;154.0747:[C8H11O3-H]+;166.0657:[C9H8O3+H]+H+;167.0597:[C9H8O3+2H]+H+;168.0678:[C9H12O3]+;169.0753:[C9H13O3]+;193.0763:[C11H13O3]+ UHFFFAOYSA ROEXEQUWIZEEDC 669.6594519013848 91.0546_99.9;115.0545_999.0;134.0812_102.4;135.0891_112.4;140.0489_524.5;141.0586_142.4;142.0645_107.4;153.0666_107.4;153.1013_374.6;154.0747_129.9;166.0657_109.9;167.0597_274.7;168.0678_274.7;169.0753_874.1;193.0763_524.5 15 40 622 622_CNP0296270 0.8918481729724463 0.8148520938853171 InChI=1S/C12H16O3/c1-5-6-8(2)10-7-11(14-4)9(3)12(13)15-10/h6-7H,5H2,1-4H3 612.0;712.0;1508.0;348.0;1156.0;1056.0;348.0;448.0;1772.0;1060.0;972.0;1160.0;612.0 2 134.0812:C([C])(=[C])[c][c]c([c][C])O[C];135.0891:C([C])(=[C])[c][c]c([c][C])O[C];140.0489:c1([C])c([c][c]oc1=O)O[C];141.0586:c1([C])c([c][c]oc1=O)O[C];142.0645:[C]([C])c([c][c]O[C])oc=O;153.0666:c1([C])c([c]c([C])oc1=O)O[C];153.1013:[C]([C])[C]=C([C])c([c][c]O[C])o;154.0747:c1([C])c([c]c([C])oc1=O)O[C];166.0657:[C]([C])c1[c]c(c([C])c(=O)o1)O[C];167.0597:[C]([C])c1[c]c(c([C])c(=O)o1)O[C];168.0678:[C]([C])c1[c]c(c([C])c(=O)o1)O[C];169.0753:[C]([C])=C([C])c([c][c]O[C])oc=O;193.0763:[C]([C])=C([C])c1[c]c(c([C])c(=O)o1)O[C] 208.109944372 CNP0210139 C12H16O3 134.0812:[C9H11O-H]+;135.0891:[C9H11O]+;140.0489:[C7H7O3]+H+;141.0586:[C7H7O3+H]+H+;142.0645:[C7H7O3+2H]+H+;153.0666:[C8H7O3+H]+H+;153.1013:[C9H13O2]+;154.0747:[C8H7O3+2H]+H+;166.0657:[C9H10O3]+;167.0597:[C9H10O3]+H+;168.0678:[C9H10O3+H]+H+;169.0753:[C9H10O3+2H]+H+;193.0763:[C11H13O3]+ UHFFFAOYSA KZSUTXHYJQMHKM 668.082707362421 134.0812_102.4;135.0891_112.4;140.0489_524.5;141.0586_142.4;142.0645_107.4;153.0666_107.4;153.1013_374.6;154.0747_129.9;166.0657_109.9;167.0597_274.7;168.0678_274.7;169.0753_874.1;193.0763_524.5 13 40 622 622_CNP0210139 0.8948771993201072 0.8124777656802472 InChI=1S/C12H16O3/c1-9-4-6-11(7-5-9)12(3,14)8-15-10(2)13/h4-7,14H,8H2,1-3H3 1324.0;1224.0;348.0;1224.0;348.0;908.0;448.0;348.0;1572.0;1324.0;1224.0;1572.0;908.0;1324.0;1572.0 2 91.0546:[c]1[c]c([C])[c][c][c]1;115.0545:[c]1[c]c([C])[c][c]c1[C][C];134.0812:[c]1[c]c([C])[c][c]c1[C]([C])[O];135.0891:[c]1[c]c([C])[c][c]c1[C]([C])[O];140.0489:c([c])([c])C([C])([C]O[C]=O)[O];141.0586:C([C])(=O)O[C]C([C])([c][c])[O];142.0645:C([C])(=O)O[C]C([C])([c][c])[O];153.0666:[c]([c])c([c])C([C])([C]O[C]=O)[O];153.1013:[c]1[c][c][c][c]c1C([C])([C][O])[O];154.0747:C([C])(=O)O[C]C([C])(c([c])[c])[O];166.0657:[c]([c])c([c][c])C([C])([C]O[C]=O)[O];167.0597:[c]([c])c([c])C([C])([C]OC([C])=O)[O];168.0678:[c]([c])c([c])C([C])([C]OC([C])=O)[O];169.0753:[c]([c])c([c])C([C])([C]OC([C])=O)[O];193.0763:[c]1[c][c][c][c]c1C([C])([C]OC([C])=O)[O] 208.109944372 CNP0236641 C12H16O3 91.0546:[C7H7]+;115.0545:[C9H9-2H]+;134.0812:[C9H11O-H]+;135.0891:[C9H11O]+;140.0489:[C7H8O3]+;141.0586:[C7H10O3-H]+;142.0645:[C7H10O3]+;153.0666:[C8H9O3]+;153.1013:[C9H10O2+2H]+H+;154.0747:[C8H11O3-H]+;166.0657:[C9H10O3]+;167.0597:[C9H12O3-H]+;168.0678:[C9H12O3]+;169.0753:[C9H12O3]+H+;193.0763:[C11H13O3]+ UHFFFAOYSA QRGXNNLNKJPFIX 666.1360379885392 91.0546_99.9;115.0545_999.0;134.0812_102.4;135.0891_112.4;140.0489_524.5;141.0586_142.4;142.0645_107.4;153.0666_107.4;153.1013_374.6;154.0747_129.9;166.0657_109.9;167.0597_274.7;168.0678_274.7;169.0753_874.1;193.0763_524.5 15 40 622 622_CNP0236641 0.9024794836318865 0.8066517365686705 InChI=1S/C12H16O3/c1-8-4-5-11(12(14)6-8)9(2)7-15-10(3)13/h4-6,9,14H,7H2,1-3H3 1324.0;1224.0;1224.0;808.0;348.0;908.0;448.0;348.0;1572.0;1324.0;1224.0;1572.0;908.0;1324.0;1572.0 2 91.0546:[c]1[c]c([C])[c][c][c]1;115.0545:[c]1[c]c([C])[c][c]c1[C][C];134.0812:[c]1[c]c([C])[c]c(c1[C][C])[O];135.0891:[c]1[c]c([C])[c]c(c1[C][C])[O];140.0489:[C]([C]OC([C])=O)c([c])[c][O];141.0586:[C]([C])([C]OC([C])=O)[c][c][O];142.0645:[C]([C])([C]OC([C])=O)[c][c][O];153.0666:[C]([C]OC([C])=O)c([c])c([c])[O];153.1013:[c]1[c][c][c]c(c1[C]([C])[C][O])[O];154.0747:[C]([C])([C]OC([C])=O)c([c])[c][O];166.0657:[c]([c])c([C][C]OC([C])=O)c([c])[O];167.0597:[C]([C])([C]OC([C])=O)c([c])c([c])[O];168.0678:[C]([C])([C]OC([C])=O)c([c])c([c])[O];169.0753:[C]([C])([C]OC([C])=O)c([c])c([c])[O];193.0763:[c]1[c][c][c]c(c1[C]([C])[C]OC([C])=O)[O] 208.109944372 CNP0134357 C12H16O3 91.0546:[C7H5+H]+H+;115.0545:[C9H9-2H]+;134.0812:[C9H11O-H]+;135.0891:[C9H11O]+;140.0489:[C7H8O3]+;141.0586:[C7H10O3-H]+;142.0645:[C7H10O3]+;153.0666:[C8H9O3]+;153.1013:[C9H10O2+2H]+H+;154.0747:[C8H11O3-H]+;166.0657:[C9H10O3]+;167.0597:[C9H12O3-H]+;168.0678:[C9H12O3]+;169.0753:[C9H12O3]+H+;193.0763:[C11H13O3]+ UHFFFAOYSA FUTSRKUYVFCLHC 661.3593805666069 91.0546_99.9;115.0545_999.0;134.0812_102.4;135.0891_112.4;140.0489_524.5;141.0586_142.4;142.0645_107.4;153.0666_107.4;153.1013_374.6;154.0747_129.9;166.0657_109.9;167.0597_274.7;168.0678_274.7;169.0753_874.1;193.0763_524.5 15 40 622 622_CNP0134357 0.9040909079870288 0.8064974841178 InChI=1S/C12H16O3/c1-2-10(13)6-3-4-7-11-8-5-9-12(14)15-11/h3-7,9-11,13H,2,8H2,1H3 796.0;696.0;696.0;908.0;348.0;1068.0;1056.0;1044.0;1144.0;1244.0;1044.0;808.0;1044.0;1044.0 2 91.0546:[C]([C])[C][C]=[C][C]=[C];134.0812:[C]([C]=[C])=[C][C][C][C]=[C][C]=O;135.0891:[C]([C]=[C][C][O])=[C][C][C][C]=[C];140.0489:[C]([C]=[C][C][O])=[C][C]O[C]=O;141.0586:[C]([C]=[C][C][O])=[C][C]O[C]=O;142.0645:[C]([C]=[C][C][O])=[C][C]O[C]=O;153.0666:[C]([C]=[C][C]([C])[O])=[C][C]O[C]=O;153.1013:[C]([C])[C]([C]=[C][C]=[C][C]([C])[O])[O];154.0747:[C]([C]=[C][C]([C])[O])=[C][C]O[C]=O;166.0657:[C]([C]=[C][C][O])=[C][C]OC([C]=[C])=O;167.0597:[C]([C])[C]([C]=[C][C]=[C][C]O[C]=O)[O];168.0678:[C]([C])[C]([C]=[C][C]=[C][C]O[C]=O)[O];169.0753:[C]([C])[C]([C]=[C][C]=[C][C]O[C]=O)[O];193.0763:[C]([C]=[C][C]([C])[O])=[C][C]1[C][C]=[C]C(=O)O1 208.109944372 CNP0278823 C12H16O3 91.0546:[C7H9-2H]+;134.0812:[C9H9O]+H+;135.0891:[C9H11O]+;140.0489:[C7H7O3]+H+;141.0586:[C7H7O3+H]+H+;142.0645:[C7H7O3+2H]+H+;153.0666:[C8H9O3]+;153.1013:[C9H14O2-H]+;154.0747:[C8H9O3]+H+;166.0657:[C9H9O3]+H+;167.0597:[C9H12O3-H]+;168.0678:[C9H12O3]+;169.0753:[C9H12O3]+H+;193.0763:[C11H13O3]+ UHFFFAOYSA BYYWZVWSGWORCW 661.2329117316266 91.0546_99.9;134.0812_102.4;135.0891_112.4;140.0489_524.5;141.0586_142.4;142.0645_107.4;153.0666_107.4;153.1013_374.6;154.0747_129.9;166.0657_109.9;167.0597_274.7;168.0678_274.7;169.0753_874.1;193.0763_524.5 14 40 622 622_CNP0278823 0.8714189028691677 0.8063230843603825 InChI=1S/C12H16O3/c1-8(2)9-5-6-10(14-3)12(13)11(7-9)15-4/h5-8H,1-4H3 448.0;1572.0;1672.0;1156.0;348.0;1320.0;1420.0;696.0;696.0;796.0;908.0;696.0;960.0;348.0 2 91.0546:[C]([C])([C])c([c])[c][c];134.0812:[c][c]c([c][c]c=O)[C]([C])[C];135.0891:[c][c]c([c][c]c=O)[C]([C])[C];140.0489:c([c])(c(c([c])O[C])=O)O[C];141.0586:c([c])(c(c([c])O[C])=O)O[C];142.0645:c([c])(c(c([c])O[C])=O)O[C];153.0666:[c]1[c][c][c]c(c(c1[O])=O)O[C];153.1013:[C]([C])([C])c([c])[c]c(c=O)O[C];154.0747:[c]([c])c(c(c([c])O[C])=O)O[C];166.0657:[c]1[c][c][c]c(c(c1O[C])=O)O[C];167.0597:[c]1[c][c][c]c(c(c1O[C])=O)O[C];168.0678:[C]([C])[c][c]c(c([c]O[C])=O)O[C];169.0753:[C]([C])[c][c]c(c([c]O[C])=O)O[C];193.0763:[c]1[c]c([c]c(c(c1O[C])=O)O[C])[C][C] 208.109944372 CNP0234020 C12H16O3 91.0546:[C7H8-H]+;134.0812:[C9H9O]+H+;135.0891:[C9H9O+H]+H+;140.0489:[C7H8O3]+;141.0586:[C7H8O3]+H+;142.0645:[C7H8O3+H]+H+;153.0666:[C8H6O3+2H]+H+;153.1013:[C9H12O2]+H+;154.0747:[C8H9O3]+H+;166.0657:[C9H9O3]+H+;167.0597:[C9H9O3+H]+H+;168.0678:[C9H11O3]+H+;169.0753:[C9H11O3+H]+H+;193.0763:[C11H13O3]+ UHFFFAOYSA JPBHGQAHCMRPCG 661.0899244791262 91.0546_99.9;134.0812_102.4;135.0891_112.4;140.0489_524.5;141.0586_142.4;142.0645_107.4;153.0666_107.4;153.1013_374.6;154.0747_129.9;166.0657_109.9;167.0597_274.7;168.0678_274.7;169.0753_874.1;193.0763_524.5 14 40 622 622_CNP0234020 0.9064794560596795 0.8022976663608233 InChI=1S/C12H16O3/c1-2-8-3-4-11-10(5-8)12(14)9(6-13)7-15-11/h7-8,13H,2-6H2,1H3 696.0;796.0;1256.0;1520.0;348.0;1420.0;1651.0;808.0;796.0;1656.0;1756.0;696.0;708.0;796.0;696.0 2 91.0546:[C]1[C][C]([C])[C][c][c]1;114.0924:[C]([C])[C]([C][C][c]o)[C];134.0812:[C]([C])[C]1[C][C]c(c([C]1)[c])o;135.0891:[C]([C])[C]1[C][C][c]c([C]1)c=O;140.0489:c1([C][O])[c]oc([C])[c]c1=O;141.0586:[C]([C])[c]o[c]c([C][O])c=O;142.0645:[C]([C])[c]o[c]c([C][O])c=O;153.0666:c1([C][O])[c]oc([C])c([C])c1=O;153.1013:[C]([C])[C]1[C][C]c(c([C]1)c=O)o;154.0747:c1([C][O])[c]oc([C])c([C])c1=O;166.0657:[C]([C])c1c([C])c(c([C][O])[c]o1)=O;167.0597:[C]([C])c1c([C])c(c([C][O])[c]o1)=O;168.0678:[C]([C])c1c([C])c(c([C][O])[c]o1)=O;169.0753:[C]1[C][C][C]c(c1o)c([c][C][O])=O;193.0763:[C]1[C][C]([C])[C]c2c1o[c]c([C][O])c2=O 208.109944372 CNP0342117 C12H16O3 91.0546:[C7H9-2H]+;114.0924:[C7H12O+H]+H+;134.0812:[C9H12O-2H]+;135.0891:[C9H12O-H]+;140.0489:[C7H6O3+H]+H+;141.0586:[C7H8O3]+H+;142.0645:[C7H8O3+H]+H+;153.0666:[C8H8O3]+H+;153.1013:[C9H12O2]+H+;154.0747:[C8H8O3+H]+H+;166.0657:[C9H10O3]+;167.0597:[C9H10O3]+H+;168.0678:[C9H10O3+H]+H+;169.0753:[C9H10O3+2H]+H+;193.0763:[C11H13O3]+ UHFFFAOYSA CVHITWPBDVBDIQ 657.7895560127608 91.0546_99.9;114.0924_187.3;134.0812_102.4;135.0891_112.4;140.0489_524.5;141.0586_142.4;142.0645_107.4;153.0666_107.4;153.1013_374.6;154.0747_129.9;166.0657_109.9;167.0597_274.7;168.0678_274.7;169.0753_874.1;193.0763_524.5 15 40 622 622_CNP0342117 0.8570265327568312 0.8015453601704507 InChI=1S/C12H16O3/c1-7-5-10(13)9-6-8(7)12(9,2)4-3-11(14)15/h5,8-9H,3-4,6H2,1-2H3,(H,14,15) 796.0;696.0;696.0;1539.0;348.0;448.0;348.0;1492.0;1392.0;1392.0;1044.0;1256.0;1044.0;1308.0 2 91.0546:C1([C])=[C][C][C][C][C]1;134.0812:C1([C])=[C]C([C]2[C][C]1[C]2[C])=O;135.0891:C1([C])=[C]C([C]2[C][C]1[C]2[C])=O;140.0489:[C]([C]C(=O)[O])[C]([C])[C][C]=O;141.0586:[C]([C]C(=O)[O])[C]([C])[C][C]=O;142.0645:[C]([C]C(=O)[O])[C]([C])[C][C]=O;153.0666:[C]([C]C(=O)[O])[C]1[C][C][C]1[C]=O;153.1013:[C]([C][C]=O)C1([C])[C][C][C]1[C]=O;154.0747:[C]([C]C(=O)[O])[C]1[C][C][C]1[C]=O;166.0657:[C]([C]C(=O)[O])[C]1[C][C][C]1C([C])=O;167.0597:[C]([C]C(=O)[O])C1([C])[C][C][C]1[C]=O;168.0678:[C]([C]C(=O)[O])C1([C])[C][C][C]1[C]=O;169.0753:[C]([C]C(=O)[O])C1([C])[C][C][C]1[C]=O;193.0763:[C]([C]C(=O)[O])C1([C])[C]2[C][C]1C([C]=[C]2)=O 208.109944372 CNP0072811 C12H16O3 91.0546:[C7H8-H]+;134.0812:[C9H11O-H]+;135.0891:[C9H11O]+;140.0489:[C7H9O3-H]+;141.0586:[C7H9O3]+;142.0645:[C7H9O3]+H+;153.0666:[C8H9O3]+;153.1013:[C9H10O2+2H]+H+;154.0747:[C8H9O3]+H+;166.0657:[C9H10O3]+;167.0597:[C9H12O3-H]+;168.0678:[C9H12O3]+;169.0753:[C9H12O3]+H+;193.0763:[C11H13O3]+ UHFFFAOYSA ONBITTFKDNJNTM 657.1727535768327 91.0546_99.9;134.0812_102.4;135.0891_112.4;140.0489_524.5;141.0586_142.4;142.0645_107.4;153.0666_107.4;153.1013_374.6;154.0747_129.9;166.0657_109.9;167.0597_274.7;168.0678_274.7;169.0753_874.1;193.0763_524.5 14 40 622 622_CNP0072811 0.9250273724304029 0.7967648342141084 InChI=1S/C12H16O3/c1-2-7-5-9-8(3-4-11(9)13)10(6-7)12(14)15/h6-9H,2-5H2,1H3,(H,14,15) 696.0;796.0;1144.0;348.0;696.0;796.0;960.0;1060.0;1592.0;696.0;696.0;796.0;696.0 2 134.0812:[C]1[C][C]2[C]([C][C][C]=[C]2)C1=O;135.0891:[C]1[C][C]2[C]([C][C][C]=[C]2)C1=O;140.0489:[C]1[C][C]([C]C1=O)[C]C(=O)[O];141.0586:[C]1[C][C]([C]C1=O)[C]C(=O)[O];142.0645:[C]([C][C]C(=[C])C(=O)[O])[C]=O;153.0666:[C]1[C][C]([C]C1=O)C(=[C])C(=O)[O];153.1013:[C]([C])[C]1[C][C][C]C(=[C]1)C(=O)[O];154.0747:[C]1[C][C]([C]C1=O)C(=[C])C(=O)[O];166.0657:[C]1[C][C]([C]([C])C1=O)C(=[C])C(=O)[O];167.0597:[C]1[C][C]([C]([C])C1=O)C(=[C])C(=O)[O];168.0678:[C]1[C][C]([C]([C])C1=O)C(=[C])C(=O)[O];169.0753:[C]([C])[C]([C][C][C]=O)[C]=[C]C(=O)[O];193.0763:[C]1[C][C]2[C]([C][C]([C])[C]=C2C(=O)[O])C1=O 208.109944372 CNP0276170 C12H16O3 134.0812:[C9H9O]+H+;135.0891:[C9H9O+H]+H+;140.0489:[C7H7O3]+H+;141.0586:[C7H7O3+H]+H+;142.0645:[C7H7O3+2H]+H+;153.0666:[C8H8O3]+H+;153.1013:[C9H12O2]+H+;154.0747:[C8H8O3+H]+H+;166.0657:[C9H10O3]+;167.0597:[C9H10O3]+H+;168.0678:[C9H10O3+H]+H+;169.0753:[C9H11O3+H]+H+;193.0763:[C11H13O3]+ UHFFFAOYSA ONMAUQRMJXNSCG 653.2532855561994 134.0812_102.4;135.0891_112.4;140.0489_524.5;141.0586_142.4;142.0645_107.4;153.0666_107.4;153.1013_374.6;154.0747_129.9;166.0657_109.9;167.0597_274.7;168.0678_274.7;169.0753_874.1;193.0763_524.5 13 40 622 622_CNP0276170 0.9357184818829918 0.7965058807928338 InChI=1S/C12H16O3/c1-7(2)10-6-5-8(3)12(11(10)14)15-9(4)13/h5-7,14H,1-4H3 448.0;1224.0;1224.0;1684.0;348.0;708.0;708.0;1224.0;1224.0;1324.0;896.0;908.0;1224.0;348.0 2 91.0546:[c]([c])c([C]([C])[C])[c];134.0812:[c]1[c]c([C])[c]c(c1[C][C])[O];135.0891:[c]1[c]c([C])[c]c(c1[C][C])[O];140.0489:c([C])([c])c([c][O])OC([C])=O;141.0586:c([C])([c])c([c][O])OC([C])=O;142.0645:c([C])([c])c([c][O])OC([C])=O;153.0666:[c]1[c][c]c(c([c]1)[O])OC([C])=O;153.1013:[c]1[c]c([C])c(c(c1[C][C])[O])[O];154.0747:[c][c]c([C])c([c][O])OC([C])=O;166.0657:[c]1[c]c([C])c(c([c]1)[O])OC([C])=O;167.0597:[c]1[c]c([C])c(c([c]1)[O])OC([C])=O;168.0678:[C]([C])([C])c([c])c([c]OC([C])=O)[O];169.0753:[C]([C])([C])c([c])c([c]OC([C])=O)[O];193.0763:[c]1[c]c([C])c(c(c1[C][C])[O])OC([C])=O 208.109944372 CNP0222629 C12H16O3 91.0546:[C7H8-H]+;134.0812:[C9H10O]+;135.0891:[C9H10O]+H+;140.0489:[C7H8O3]+;141.0586:[C7H8O3]+H+;142.0645:[C7H8O3+H]+H+;153.0666:[C8H6O3+2H]+H+;153.1013:[C9H10O2+2H]+H+;154.0747:[C8H9O3]+H+;166.0657:[C9H9O3]+H+;167.0597:[C9H9O3+H]+H+;168.0678:[C9H12O3]+;169.0753:[C9H12O3]+H+;193.0763:[C11H13O3]+ UHFFFAOYSA IBNFOXCGDBXGSV 653.0409742618381 91.0546_99.9;134.0812_102.4;135.0891_112.4;140.0489_524.5;141.0586_142.4;142.0645_107.4;153.0666_107.4;153.1013_374.6;154.0747_129.9;166.0657_109.9;167.0597_274.7;168.0678_274.7;169.0753_874.1;193.0763_524.5 14 40 622 622_CNP0222629 0.9364031020486031 0.7965058807928338 InChI=1S/C12H16O3/c1-7(2)10-6-12(15-9(4)13)8(3)5-11(10)14/h5-7,14H,1-4H3 448.0;1224.0;1224.0;1684.0;348.0;708.0;708.0;1224.0;1224.0;1324.0;896.0;908.0;1224.0;348.0 2 91.0546:[C]([C])([C])c([c])[c][c];134.0812:[C]([C])c1[c][c]c([C])[c]c1[O];135.0891:[C]([C])c1[c][c]c([C])[c]c1[O];140.0489:c([C])([c][c][O])[c]OC([C])=O;141.0586:c([C])([c][c][O])[c]OC([C])=O;142.0645:c([C])([c][c][O])[c]OC([C])=O;153.0666:[c]1[c]c([c][c]c1OC([C])=O)[O];153.1013:[C]([C])c1[c]c(c([C])[c]c1[O])[O];154.0747:c([C])([c][c][O])c([c])OC([C])=O;166.0657:c1([C])[c]c([c][c]c1OC([C])=O)[O];167.0597:c1([C])[c]c([c][c]c1OC([C])=O)[O];168.0678:[C]([C])([C])c([c][c]OC([C])=O)[c][O];169.0753:[C]([C])([C])c([c][c]OC([C])=O)[c][O];193.0763:[C]([C])c1[c]c(c([C])[c]c1[O])OC([C])=O 208.109944372 CNP0245370 C12H16O3 91.0546:[C7H8-H]+;134.0812:[C9H10O]+;135.0891:[C9H10O]+H+;140.0489:[C7H8O3]+;141.0586:[C7H8O3]+H+;142.0645:[C7H8O3+H]+H+;153.0666:[C8H6O3+2H]+H+;153.1013:[C9H10O2+2H]+H+;154.0747:[C8H9O3]+H+;166.0657:[C9H9O3]+H+;167.0597:[C9H9O3+H]+H+;168.0678:[C9H12O3]+;169.0753:[C9H12O3]+H+;193.0763:[C11H13O3]+ UHFFFAOYSA CWCSFUVEQALPSV 653.0409742618381 91.0546_99.9;134.0812_102.4;135.0891_112.4;140.0489_524.5;141.0586_142.4;142.0645_107.4;153.0666_107.4;153.1013_374.6;154.0747_129.9;166.0657_109.9;167.0597_274.7;168.0678_274.7;169.0753_874.1;193.0763_524.5 14 40 622 622_CNP0245370 0.9376027906604116 0.7962786999631167 InChI=1S/C12H16O3/c1-7(2)10-6-11(14)8(3)5-12(10)15-9(4)13/h5-7,14H,1-4H3 448.0;1224.0;1224.0;1784.0;348.0;708.0;708.0;1224.0;1224.0;1324.0;896.0;908.0;1224.0;348.0 2 91.0546:[C]([C])([C])c([c])[c][c];134.0812:[C]([C])c1[c]c(c([C])[c][c]1)[O];135.0891:[C]([C])c1[c]c(c([C])[c][c]1)[O];140.0489:c([C])([c][c]OC([C])=O)[c][O];141.0586:c([C])([c][c]OC([C])=O)[c][O];142.0645:c([C])([c][c]OC([C])=O)[c][O];153.0666:[c]1[c]c([c][c]c1[O])OC([C])=O;153.1013:[C]([C])c1[c]c(c([C])[c]c1[O])[O];154.0747:c([C])([c][c]OC([C])=O)c([c])[O];166.0657:c1([C])[c]c([c][c]c1[O])OC([C])=O;167.0597:c1([C])[c]c([c][c]c1[O])OC([C])=O;168.0678:[C]([C])([C])c([c][c][O])[c]OC([C])=O;169.0753:[C]([C])([C])c([c][c][O])[c]OC([C])=O;193.0763:[C]([C])c1[c]c(c([C])[c]c1OC([C])=O)[O] 208.109944372 CNP0340243 C12H16O3 91.0546:[C7H9-2H]+;134.0812:[C9H10O]+;135.0891:[C9H10O]+H+;140.0489:[C7H8O3]+;141.0586:[C7H8O3]+H+;142.0645:[C7H8O3+H]+H+;153.0666:[C8H6O3+2H]+H+;153.1013:[C9H10O2+2H]+H+;154.0747:[C8H9O3]+H+;166.0657:[C9H9O3]+H+;167.0597:[C9H9O3+H]+H+;168.0678:[C9H12O3]+;169.0753:[C9H12O3]+H+;193.0763:[C11H13O3]+ UHFFFAOYSA GVKOUUKWAMUVSI 652.8547127489609 91.0546_99.9;134.0812_102.4;135.0891_112.4;140.0489_524.5;141.0586_142.4;142.0645_107.4;153.0666_107.4;153.1013_374.6;154.0747_129.9;166.0657_109.9;167.0597_274.7;168.0678_274.7;169.0753_874.1;193.0763_524.5 14 40 622 622_CNP0340243 0.9345847363114909 0.792446357695006 InChI=1S/C12H16O3/c1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13/h3-4H,2,5-8H2,1H3,(H,14,15) 612.0;712.0;1244.0;348.0;696.0;696.0;348.0;448.0;1244.0;348.0;696.0;348.0;612.0 2 91.0546:[C]([C])[C]=[C][C][C]=[C];134.0812:[C]([C])=[C][C]C1=[C][C][C]C1=O;135.0891:[C]([C])=[C][C]C1=[C][C][C]C1=O;140.0489:[C]1[C]C([C]C(=O)[O])=[C]C1=O;141.0586:[C]1[C]C([C]C(=O)[O])=[C]C1=O;142.0645:[C]([C]C(=O)[O])=C([C])C([C])=O;153.0666:[C]1[C]C([C]C(=O)[O])=C([C])C1=O;153.1013:[C]([C])[C]=[C][C][C]=[C][C]C(=O)[O];154.0747:[C]1[C]C([C]C(=O)[O])=C([C])C1=O;166.0657:[C]([C])C1=C([C][C]C1=O)[C]C(=O)[O];167.0597:[C]([C])C1=C([C][C]C1=O)[C]C(=O)[O];168.0678:[C]([C])C1=C([C][C]C1=O)[C]C(=O)[O];193.0763:[C]([C])=[C][C]C1=C([C][C]C1=O)[C]C(=O)[O] 208.109944372 CNP0107902 C12H16O3 91.0546:[C7H9-2H]+;134.0812:[C9H10O]+;135.0891:[C9H10O]+H+;140.0489:[C7H7O3]+H+;141.0586:[C7H7O3+H]+H+;142.0645:[C7H7O3+2H]+H+;153.0666:[C8H9O3]+;153.1013:[C9H12O2]+H+;154.0747:[C8H9O3]+H+;166.0657:[C9H10O3]+;167.0597:[C9H10O3]+H+;168.0678:[C9H10O3+H]+H+;193.0763:[C11H13O3]+ UHFFFAOYSA QAAHGFINENUHAR 649.712643633312 91.0546_99.9;134.0812_102.4;135.0891_112.4;140.0489_524.5;141.0586_142.4;142.0645_107.4;153.0666_107.4;153.1013_374.6;154.0747_129.9;166.0657_109.9;167.0597_274.7;168.0678_274.7;193.0763_524.5 13 40 622 622_CNP0107902 0.9311954989088054 0.7912200483289826 InChI=1S/C12H16O3/c1-6-5-8(15-7(2)13)10-11(14)9(6)12(10,3)4/h5,8-10H,1-4H3 696.0;696.0;696.0;348.0;708.0;708.0;1656.0;1756.0;1856.0;1044.0;908.0;1044.0;696.0 2 134.0812:[C]1=[C][C][C]2C([C]1C2([C])[C])=O;135.0891:[C]1=[C][C][C]2C([C]1C2([C])[C])=O;140.0489:C([C])(=O)O[C]([C])[C]C([C])=O;141.0586:C([C])(=O)O[C]([C])[C]C([C])=O;142.0645:C([C])(=O)O[C]([C])[C]C([C])=O;153.0666:[C]1([C]O[C]=O)C([C]C1([C])[C])=O;153.1013:[C]1=[C][C]([C]2C([C]1C2([C])[C])=O)[O];154.0747:[C]1([C]O[C]=O)C([C]C1([C])[C])=O;166.0657:C1([C])=[C][C]([C]C([C]1)=O)OC([C])=O;167.0597:C1([C])=[C][C]([C]C([C]1)=O)OC([C])=O;168.0678:C([C])(=O)O[C][C]1C([C]C1([C])[C])=O;169.0753:C([C])(=O)O[C][C]1C([C]C1([C])[C])=O;193.0763:[C]1=[C][C]([C]2C([C]1C2([C])[C])=O)OC([C])=O 208.109944372 CNP0107815 C12H16O3 134.0812:[C9H10O]+;135.0891:[C9H10O]+H+;140.0489:[C7H7O3]+H+;141.0586:[C7H7O3+H]+H+;142.0645:[C7H7O3+2H]+H+;153.0666:[C8H9O3]+;153.1013:[C9H10O2+2H]+H+;154.0747:[C8H9O3]+H+;166.0657:[C9H10O3]+;167.0597:[C9H10O3]+H+;168.0678:[C9H12O3]+;169.0753:[C9H12O3]+H+;193.0763:[C11H13O3]+ UHFFFAOYSA KGXJGLWCNAGVOS 648.7072144425857 134.0812_102.4;135.0891_112.4;140.0489_524.5;141.0586_142.4;142.0645_107.4;153.0666_107.4;153.1013_374.6;154.0747_129.9;166.0657_109.9;167.0597_274.7;168.0678_274.7;169.0753_874.1;193.0763_524.5 13 40 622 622_CNP0107815 0.8998455458908264 0.7890685665454349 InChI=1S/C12H16O3/c1-7(2)10(14)9-8(13)5-6-12(3,4)11(9)15/h5-7,9H,1-4H3 448.0;796.0;1144.0;696.0;348.0;696.0;796.0;896.0;796.0;960.0;348.0 2 140.0489:[C]([C])([C])C([C]([C]=O)[C]=O)=O;141.0586:[C]([C])([C])C([C]([C]=O)[C]=O)=O;142.0645:[C]([C])([C])C([C]([C]=O)[C]=O)=O;153.0666:[C]1=[C]C([C]([C]=O)C([C]1[C])=O)=O;153.1013:[C]([C])([C])C([C]C([C]([C])[C])=O)=O;154.0747:[C]([C])([C])C([C](C([C])=O)[C]=O)=O;166.0657:[C]1=[C]C([C]([C]=O)C(C1([C])[C])=O)=O;167.0597:[C]1=[C]C([C]([C]=O)C(C1([C])[C])=O)=O;168.0678:[C]=[C]C([C](C([C]([C])[C])=O)[C]=O)=O;169.0753:[C]([C])C([C]([C]=O)C([C]([C])[C])=O)=O;193.0763:[C]1=[C]C([C](C([C][C])=O)C(C1([C])[C])=O)=O 208.109944372 CNP0191456 C12H16O3 140.0489:[C7H8O3]+;141.0586:[C7H8O3]+H+;142.0645:[C7H8O3+H]+H+;153.0666:[C8H6O3+2H]+H+;153.1013:[C9H14O2-H]+;154.0747:[C8H9O3]+H+;166.0657:[C9H9O3]+H+;167.0597:[C9H9O3+H]+H+;168.0678:[C9H10O3+H]+H+;169.0753:[C9H11O3+H]+H+;193.0763:[C11H13O3]+ UHFFFAOYSA KGJFFBOOYRBYNK 646.9432528775611 140.0489_524.5;141.0586_142.4;142.0645_107.4;153.0666_107.4;153.1013_374.6;154.0747_129.9;166.0657_109.9;167.0597_274.7;168.0678_274.7;169.0753_874.1;193.0763_524.5 11 40 622 622_CNP0191456 0.8802808200463461 0.7823370420504662 InChI=1S/C12H16O3/c1-4-5-12-8(3)7(2)11(14)9(12)6-10(13)15-12/h9H,4-6H2,1-3H3 448.0;1244.0;1508.0;348.0;1156.0;1056.0;1044.0;1144.0;1244.0;796.0;960.0;696.0;348.0 2 134.0812:[C]([C])[C]1C([C])=C([C])C([C]1)=O;135.0891:[C]([C])[C]1C([C])=C([C])C([C]1)=O;140.0489:[C]([C])[C]1[C]([C]C(=O)O1)[C]=O;141.0586:[C]([C])[C]1[C]([C]C(=O)O1)[C]=O;142.0645:[C]([C])[C]1[C]([C]C(=O)O1)[C]=O;153.0666:[C]([C])[C][C]1[C]([C]C(=O)O1)[C]=O;153.1013:[C]([C])[C]C1([C][C])[C][C]C(=O)O1;154.0747:[C]([C])[C][C]1[C]([C]C(=O)O1)[C]=O;166.0657:C1([C])=C([C])[C]2[C]([C]C(=O)O2)C1=O;167.0597:C1([C])=C([C])[C]2[C]([C]C(=O)O2)C1=O;168.0678:C1([C])=C([C])C([C])([C]C1=O)O[C]=O;169.0753:[C]([C])C1([C][C])[C]([C]C(=O)O1)[C]=O;193.0763:[C]([C])C12C([C])=C([C])C([C]2[C]C(=O)O1)=O 208.109944372 CNP0122661 C12H16O3 134.0812:[C9H11O-H]+;135.0891:[C9H11O]+;140.0489:[C7H7O3]+H+;141.0586:[C7H7O3+H]+H+;142.0645:[C7H7O3+2H]+H+;153.0666:[C8H10O3-H]+;153.1013:[C9H13O2]+;154.0747:[C8H10O3]+;166.0657:[C9H9O3]+H+;167.0597:[C9H9O3+H]+H+;168.0678:[C9H9O3+2H]+H+;169.0753:[C9H10O3+2H]+H+;193.0763:[C11H13O3]+ UHFFFAOYSA QKLQQLIQCZVCLR 641.4241959308803 134.0812_102.4;135.0891_112.4;140.0489_524.5;141.0586_142.4;142.0645_107.4;153.0666_107.4;153.1013_374.6;154.0747_129.9;166.0657_109.9;167.0597_274.7;168.0678_274.7;169.0753_874.1;193.0763_524.5 13 40 622 622_CNP0122661 0.8990293269030839 0.7819477793222405 InChI=1S/C12H16O3/c13-11-6-5-9-8-12(14)15-7-3-1-2-4-10(9)11/h1-2,9-10H,3-8H2 796.0;696.0;696.0;1903.0;796.0;1604.0;796.0;708.0;708.0;808.0;796.0;696.0;696.0;1072.0 2 91.0546:[C]([C])[C]1[C][C][C][C]1;134.0812:[C](=[C][C][C])[C][C]([C])C([C])=O;135.0891:[C](=[C])[C][C]1[C]([C][C]C1=O)[C];140.0489:[C]1[C][C]([C]C(=O)[O])[C]C1=O;141.0586:[C]1[C][C]([C]C(=O)[O])[C]C1=O;142.0645:[C]1[C][C]([C]C(=O)[O])[C]C1=O;153.0666:[C]1[C][C]([C]C(=O)O[C])[C]C1=O;153.1013:[C]1=[C][C][C]OC([C][C][C][C]1)=O;154.0747:[C]1[C][C]([C]C(=O)O[C])[C]C1=O;166.0657:[C]([C])[C]1[C]([C][C]C1=O)[C]C(=O)[O];167.0597:[C]1[C][C]([C]C(=O)O[C][C])[C]C1=O;168.0678:[C]1[C][C]([C]C(=O)O[C][C])[C]C1=O;169.0753:[C]1[C][C]([C]C(=O)O[C][C])[C]C1=O;193.0763:[C](=[C])[C][C]1[C]([C][C]C1=O)[C]C(=O)O[C] 208.109944372 CNP0274371 C12H16O3 91.0546:[C7H9-2H]+;134.0812:[C9H12O-2H]+;135.0891:[C9H12O-H]+;140.0489:[C7H8O3]+;141.0586:[C7H8O3]+H+;142.0645:[C7H8O3+H]+H+;153.0666:[C8H10O3-H]+;153.1013:[C9H12O2]+H+;154.0747:[C8H10O3]+;166.0657:[C9H11O3-H]+;167.0597:[C9H12O3-H]+;168.0678:[C9H12O3]+;169.0753:[C9H12O3]+H+;193.0763:[C11H14O3-H]+ UHFFFAOYSA DINQMNROFIPFOH 641.1050463584612 91.0546_99.9;134.0812_102.4;135.0891_112.4;140.0489_524.5;141.0586_142.4;142.0645_107.4;153.0666_107.4;153.1013_374.6;154.0747_129.9;166.0657_109.9;167.0597_274.7;168.0678_274.7;169.0753_874.1;193.0763_524.5 14 40 622 622_CNP0274371 0.9030459563133163 0.7789656593130263 InChI=1S/C12H16O3/c1-7-5-8(13)6-9-10(14)3-4-11(15)12(7,9)2/h3-4,6-8,11,13,15H,5H2,1-2H3 696.0;796.0;1144.0;348.0;1408.0;1056.0;1156.0;1392.0;1492.0;1592.0;1144.0;696.0;1244.0;696.0 2 114.0924:[C]([C])([C])[C]([C])[C]([C])[O];134.0812:[C]1([C])[C][C][C]=C([C]=O)[C]1[C];135.0891:[C]1([C])[C][C][C]=C([C]=O)[C]1[C];140.0489:[C](=[C]C([C]=[C][C][O])=O)[C][O];141.0586:[C](=[C]C([C]=[C][C][O])=O)[C][O];142.0645:[C](=[C]C([C]=[C][C][O])=O)[C][O];153.0666:[C]1=[C]C(C(=[C][C][O])[C][C]1[O])=O;153.1013:[C]1([C])[C][C]([C]=C([C]=O)[C]1[C])[O];154.0747:[C]1=[C]C(C(=[C][C][O])[C][C]1[O])=O;166.0657:[C]1=[C]C(C(=[C][C][O])[C]([C])[C]1[O])=O;167.0597:[C]1=[C]C(C(=[C][C][O])[C]([C])[C]1[O])=O;168.0678:[C]1=[C]C(C(=[C][C][O])[C]([C])[C]1[O])=O;169.0753:[C]1[C][C]([C]=C([C]=O)C1([C])[C][O])[O];193.0763:[C]1=[C]C(C2=[C][C]([C][C]C2([C])[C]1[O])[O])=O 208.109944372 CNP0080116 C12H16O3 114.0924:[C7H12O+H]+H+;134.0812:[C9H9O]+H+;135.0891:[C9H9O+H]+H+;140.0489:[C7H7O3]+H+;141.0586:[C7H7O3+H]+H+;142.0645:[C7H7O3+2H]+H+;153.0666:[C8H7O3+H]+H+;153.1013:[C9H12O2]+H+;154.0747:[C8H7O3+2H]+H+;166.0657:[C9H10O3]+;167.0597:[C9H10O3]+H+;168.0678:[C9H10O3+H]+H+;169.0753:[C9H11O3+H]+H+;193.0763:[C11H13O3]+ UHFFFAOYSA MPVZRKBKGSHLGP 638.6600593180084 114.0924_187.3;134.0812_102.4;135.0891_112.4;140.0489_524.5;141.0586_142.4;142.0645_107.4;153.0666_107.4;153.1013_374.6;154.0747_129.9;166.0657_109.9;167.0597_274.7;168.0678_274.7;169.0753_874.1;193.0763_524.5 14 40 622 622_CNP0080116 0.9096006933001384 0.7752564595022472 InChI=1S/C12H16O3/c1-4-5-10-6-7-11(15-9(2)13)12(8-10)14-3/h6-8H,4-5H2,1-3H3 448.0;1572.0;1672.0;1684.0;348.0;708.0;708.0;1224.0;1224.0;1324.0;896.0;908.0;1224.0;348.0 2 91.0546:[C]([C])[C]c([c])[c][c];134.0812:[C]([C])c1[c][c][c]c([c]1)O[C];135.0891:[C]([C])c1[c][c][c]c([c]1)O[C];140.0489:C([C])(=O)Oc([c])c([c])O[C];141.0586:C([C])(=O)Oc([c])c([c])O[C];142.0645:C([C])(=O)Oc([c])c([c])O[C];153.0666:[c]1[c][c][c]c(c1O[C]=O)O[C];153.1013:[C]([C])c1[c][c]c(c([c]1)O[C])[O];154.0747:[c]([c])c(c([c])O[C])OC([C])=O;166.0657:[c]1[c][c][c]c(c1OC([C])=O)O[C];167.0597:[c]1[c][c][c]c(c1OC([C])=O)O[C];168.0678:[C]([C])[c][c]c([c]OC([C])=O)O[C];169.0753:[C]([C])[c][c]c([c]OC([C])=O)O[C];193.0763:[C]([C])c1[c][c]c(c([c]1)O[C])OC([C])=O 208.109944372 CNP0412953 C12H16O3 91.0546:[C7H8-H]+;134.0812:[C9H10O]+;135.0891:[C9H10O]+H+;140.0489:[C7H8O3]+;141.0586:[C7H8O3]+H+;142.0645:[C7H8O3+H]+H+;153.0666:[C8H6O3+2H]+H+;153.1013:[C9H10O2+2H]+H+;154.0747:[C8H9O3]+H+;166.0657:[C9H9O3]+H+;167.0597:[C9H9O3+H]+H+;168.0678:[C9H11O3]+H+;169.0753:[C9H11O3+H]+H+;193.0763:[C11H13O3]+ UHFFFAOYSA IXIJPFDYLOLJQN 635.6189525081604 91.0546_99.9;134.0812_102.4;135.0891_112.4;140.0489_524.5;141.0586_142.4;142.0645_107.4;153.0666_107.4;153.1013_374.6;154.0747_129.9;166.0657_109.9;167.0597_274.7;168.0678_274.7;169.0753_874.1;193.0763_524.5 14 40 622 622_CNP0412953 0.9271480264625844 0.7750433871056618 InChI=1S/C12H16O3/c1-4-10-5-6-11(15-12(10)14)8(2)7-9(3)13/h5-7,9,13H,4H2,1-3H3 896.0;960.0;1060.0;1168.0;348.0;1156.0;1056.0;1044.0;960.0;960.0;796.0;1156.0;696.0;796.0 2 91.0546:C([C])(=[C][C][C])[c][c];134.0812:[C]([C])[c][c][c]c(C([C])=[C])o;135.0891:[C]([C])[c][c][c]c(C([C])=[C])o;140.0489:[C](=[C][C]([C])[O])c([c])oc=O;141.0586:C([C])(=[C][C]([C])[O])[c]oc=O;142.0645:C([C])(=[C][C]([C])[O])[c]oc=O;153.0666:C([C])(=[C][C]([C])[O])c([c])oc=O;153.1013:[c]([c][c])c(C([C])=[C][C]([C])[O])o;154.0747:C([C])(=[C][C]([C])[O])c([c])oc=O;166.0657:[c]1[c][c]c(=O)oc1[C]=[C][C]([C])[O];167.0597:[c]1[c][c]c(=O)oc1[C]=[C][C]([C])[O];168.0678:[c]([c])c(C([C])=[C][C]([C])[O])oc=O;169.0753:[c]([c])c(C([C])=[C][C]([C])[O])oc=O;193.0763:[c]1[c]c([C])c(=O)oc1C([C])=[C][C]([C])[O] 208.109944372 CNP0131674 C12H16O3 91.0546:[C7H8-H]+;134.0812:[C9H11O-H]+;135.0891:[C9H11O]+;140.0489:[C7H7O3]+H+;141.0586:[C7H9O3]+;142.0645:[C7H9O3]+H+;153.0666:[C8H10O3-H]+;153.1013:[C9H11O2+H]+H+;154.0747:[C8H10O3]+;166.0657:[C9H8O3+H]+H+;167.0597:[C9H8O3+2H]+H+;168.0678:[C9H11O3]+H+;169.0753:[C9H11O3+H]+H+;193.0763:[C11H13O3]+ UHFFFAOYSA GCFLNLMFXNZUSH 635.4442582481307 91.0546_99.9;134.0812_102.4;135.0891_112.4;140.0489_524.5;141.0586_142.4;142.0645_107.4;153.0666_107.4;153.1013_374.6;154.0747_129.9;166.0657_109.9;167.0597_274.7;168.0678_274.7;169.0753_874.1;193.0763_524.5 14 40 622 622_CNP0131674 0.8662702801545602 0.7742397895119132 InChI=1S/C12H16O3/c1-5-6(2)9-7(3)11(13)8(4)10(9)12(14)15/h6,10H,4-5H2,1-3H3,(H,14,15) 896.0;1044.0;1144.0;348.0;1903.0;696.0;796.0;960.0;1060.0;448.0;796.0;1044.0;796.0 2 114.0924:[C]([C])[C]([C])[C][C][C][O];134.0812:[C]([C])C1=C([C])C(C(=[C])[C]1)=O;135.0891:[C]([C])C1=C([C])C(C(=[C])[C]1)=O;140.0489:[C]([C])C(C(=[C])[C]C(=O)[O])=O;141.0586:[C]([C])C(C(=[C])[C]C(=O)[O])=O;153.0666:C1([C])=[C][C](C(=[C])C1=O)C(=O)[O];153.1013:[C]([C])[C]([C])C(=[C][C])[C]C(=O)[O];154.0747:[C]([C])C(=C([C])[C]=O)[C]C(=O)[O];166.0657:C1([C])=C([C])[C](C(=[C])C1=O)C(=O)[O];167.0597:C1([C])=C([C])[C](C(=[C])C1=O)C(=O)[O];168.0678:[C]([C])([C])C(=C([C])[C]=O)[C]C(=O)[O];169.0753:[C]([C])([C])C(=C([C])[C]=O)[C]C(=O)[O];193.0763:[C]([C])([C])C1=C([C])C(C(=[C])[C]1C(=O)[O])=O 208.109944372 CNP0431764 C12H16O3 114.0924:[C7H11O+2H]+H+;134.0812:[C9H9O]+H+;135.0891:[C9H9O+H]+H+;140.0489:[C7H7O3]+H+;141.0586:[C7H7O3+H]+H+;153.0666:[C8H7O3+H]+H+;153.1013:[C9H14O2-H]+;154.0747:[C8H9O3]+H+;166.0657:[C9H8O3+H]+H+;167.0597:[C9H8O3+2H]+H+;168.0678:[C9H11O3]+H+;169.0753:[C9H11O3+H]+H+;193.0763:[C11H13O3]+ UHFFFAOYSA MZCVJQJMKGISLR 634.7854029048234 114.0924_187.3;134.0812_102.4;135.0891_112.4;140.0489_524.5;141.0586_142.4;153.0666_107.4;153.1013_374.6;154.0747_129.9;166.0657_109.9;167.0597_274.7;168.0678_274.7;169.0753_874.1;193.0763_524.5 13 40 622 622_CNP0431764 0.9009653285470943 0.7740931206747598 InChI=1S/C12H16O3/c1-9(2)15-11-5-3-4-10(8-11)6-7-12(13)14/h3-5,8-9H,6-7H2,1-2H3,(H,13,14) 460.0;1324.0;1224.0;708.0;348.0;448.0;348.0;1584.0;1684.0;1784.0;1584.0;1684.0;1572.0;360.0 2 91.0546:[c]1[c][c][c][c]c1[C];134.0812:[c]1[c][c]c([c][c]1)O[C]([C])[C];135.0891:[c]1[c][c]c([c][c]1)O[C]([C])[C];140.0489:[C]([C]c([c])[c][c][O])C(=O)[O];141.0586:[C]([C]c([c])[c][c][O])C(=O)[O];142.0645:[C]([C]c([c])[c][c][O])C(=O)[O];153.0666:[C]([C]c([c])[c]c([c])[O])C(=O)[O];153.1013:[C]([C][c][c][c]O[C]([C])[C])[C]=O;154.0747:[C]([C][c][c][c]O[C][C])C(=O)[O];166.0657:[c]1[c][c]c([c]c1[C][C]C(=O)[O])[O];167.0597:[c]1[c][c]c([c]c1[C][C]C(=O)[O])[O];168.0678:[C]([C][c][c][c]O[C]([C])[C])C(=O)[O];169.0753:[C]([C][c][c][c]O[C]([C])[C])C(=O)[O];193.0763:[c]1[c][c]c([c]c1[C][C]C(=O)[O])O[C][C] 208.109944372 CNP0398655 C12H16O3 91.0546:[C7H6]+H+;134.0812:[C9H11O-H]+;135.0891:[C9H11O]+;140.0489:[C7H7O3]+H+;141.0586:[C7H7O3+H]+H+;142.0645:[C7H7O3+2H]+H+;153.0666:[C8H8O3]+H+;153.1013:[C9H11O2+H]+H+;154.0747:[C8H10O3]+;166.0657:[C9H9O3]+H+;167.0597:[C9H9O3+H]+H+;168.0678:[C9H13O3-H]+;169.0753:[C9H13O3]+;193.0763:[C11H13O3]+ UHFFFAOYSA QXOWDBUIALLDFJ 634.665151739555 91.0546_99.9;134.0812_102.4;135.0891_112.4;140.0489_524.5;141.0586_142.4;142.0645_107.4;153.0666_107.4;153.1013_374.6;154.0747_129.9;166.0657_109.9;167.0597_274.7;168.0678_274.7;169.0753_874.1;193.0763_524.5 14 40 622 622_CNP0398655 0.9254522078389376 0.7730516594644171 InChI=1S/C12H16O3/c1-7-3-4-9(13)8-5-10(14)11(15)6-12(7,8)2/h5-7,9,13,15H,3-4H2,1-2H3 696.0;796.0;1656.0;1856.0;348.0;1044.0;1256.0;1408.0;1244.0;1308.0;1408.0;696.0;1144.0;796.0;696.0 2 91.0546:[C]([C])C([C])([C])[C]=[C];114.0924:[C]([C][C]([C])[C][C])[C][O];134.0812:[C]([C])C1([C])[C]=[C]C([C]=[C]1)=O;135.0891:[C]1[C][C]C([C])([C])C(=[C])[C]1[O];140.0489:C1(=[C]C(C(=[C][C]1)[O])=O)[C][O];141.0586:[C]([C])[C]([C]=[C]C([C][O])=O)[O];142.0645:[C]([C])[C]([C]=[C]C([C][O])=O)[O];153.0666:C1(=[C]C(C(=[C][C]1[C])[O])=O)[C][O];153.1013:[C]1[C][C][C]([C])C(=[C][C]=O)[C]1[O];154.0747:C1(=[C]C(C(=[C][C]1[C])[O])=O)[C][O];166.0657:C1(=[C]C(C(=[C][C]1[C])[O])=O)[C]([C])[O];167.0597:C1(=[C]C(C(=[C][C]1[C])[O])=O)[C]([C])[O];168.0678:C1(=[C]C(C(=[C][C]1[C])[O])=O)[C]([C])[O];169.0753:[C]([C][C][C])[C]([C]=[C]C([C][O])=O)[O];193.0763:[C]1[C][C]C2([C])[C]=C(C([C]=C2[C]1[O])=O)[O] 208.109944372 CNP0275645 C12H16O3 91.0546:[C7H9-2H]+;114.0924:[C7H13O]+H+;134.0812:[C9H7O+2H]+H+;135.0891:[C9H12O-H]+;140.0489:[C7H5O3+2H]+H+;141.0586:[C7H8O3]+H+;142.0645:[C7H8O3+H]+H+;153.0666:[C8H8O3]+H+;153.1013:[C9H11O2+H]+H+;154.0747:[C8H8O3+H]+H+;166.0657:[C9H10O3]+;167.0597:[C9H10O3]+H+;168.0678:[C9H10O3+H]+H+;169.0753:[C9H12O3]+H+;193.0763:[C11H13O3]+ UHFFFAOYSA YYZLPVJGLXFPJT 633.8112762568264 91.0546_99.9;114.0924_187.3;134.0812_102.4;135.0891_112.4;140.0489_524.5;141.0586_142.4;142.0645_107.4;153.0666_107.4;153.1013_374.6;154.0747_129.9;166.0657_109.9;167.0597_274.7;168.0678_274.7;169.0753_874.1;193.0763_524.5 15 40 622 622_CNP0275645 0.8731163360613767 0.773020542282246 InChI=1S/C12H16O3/c1-3-4-5-6-9-7-10(13)8-11(15-2)12(9)14/h7-8H,3-6H2,1-2H3 448.0;1408.0;1508.0;908.0;348.0;1420.0;1320.0;1408.0;1508.0;448.0;696.0;1408.0;348.0 2 102.9712:[C]1=[C]C([C]=[C]C1=O)=O;134.0812:[C]([C])[C][C][C][C]C([C]=[C])=O;135.0891:[C]([C])[C][C][C][C]C([C]=[C])=O;140.0489:[C]([C])C(C(=[C][C]=O)O[C])=O;141.0586:[C]([C])C(C(=[C][C]=O)O[C])=O;153.0666:C1([C])=[C]C([C]=C(C1=O)O[C])=O;153.1013:[C]([C])[C][C][C]C(=[C][C]=O)[C]=O;154.0747:[C]([C])[C]C(C(=[C][C]=O)O[C])=O;166.0657:[C]([C])C1=[C]C([C]=C(C1=O)O[C])=O;167.0597:[C]([C])C1=[C]C([C]=C(C1=O)O[C])=O;168.0678:[C]([C])[C][C]C(C(=[C][C]=O)O[C])=O;169.0753:[C]([C])[C][C]C(C(=[C][C]=O)O[C])=O;193.0763:[C]([C])[C][C]C1=[C]C([C]=C(C1=O)O[C])=O 208.109944372 CNP0193014 C12H16O3 102.9712:[C6HO2-2H]+;134.0812:[C9H11O-H]+;135.0891:[C9H11O]+;140.0489:[C7H6O3+H]+H+;141.0586:[C7H6O3+2H]+H+;153.0666:[C8H7O3+H]+H+;153.1013:[C9H12O2]+H+;154.0747:[C8H8O3+H]+H+;166.0657:[C9H9O3]+H+;167.0597:[C9H9O3+H]+H+;168.0678:[C9H10O3+H]+H+;169.0753:[C9H10O3+2H]+H+;193.0763:[C11H13O3]+ UHFFFAOYSA WLWIMKWZMGJRBS 633.7857638338157 102.9712_234.8;134.0812_102.4;135.0891_112.4;140.0489_524.5;141.0586_142.4;153.0666_107.4;153.1013_374.6;154.0747_129.9;166.0657_109.9;167.0597_274.7;168.0678_274.7;169.0753_874.1;193.0763_524.5 13 40 622 622_CNP0193014 0.8835563484709507 0.7715858926287551 InChI=1S/C12H16O3/c1-7-5-11-10(4-3-9(7)6-13)8(2)12(14)15-11/h3,6-8,10-11H,4-5H2,1-2H3 696.0;796.0;1144.0;348.0;1504.0;1604.0;808.0;1656.0;1656.0;1756.0;1144.0;708.0;1244.0;696.0 2 114.0924:[C]([C])[C][C]([C][C][C])[O];134.0812:[C]([C]=[C][C]=O)[C]([C][C])[C][C];135.0891:[C]1[C]=C([C]=O)[C]([C])[C][C][C]1;140.0489:[C]([C])([C][C]O[C]=O)[C][C]=O;141.0586:[C]([C])([C][C]O[C]=O)[C][C]=O;142.0645:[C]([C])([C][C]O[C]=O)[C][C]=O;153.0666:[C]([C]=[C][C]=O)[C]1[C]C(=O)O[C]1;153.1013:[C]1[C]=C([C]=O)[C]([C])[C][C]([C]1)[O];154.0747:[C]([C]=[C][C]=O)[C]1[C]C(=O)O[C]1;166.0657:[C]([C]=[C][C]=O)[C]1[C]([C])C(=O)O[C]1;167.0597:[C]([C]=[C][C]=O)[C]1[C]([C])C(=O)O[C]1;168.0678:[C]([C]=[C][C]=O)[C]1[C]([C])C(=O)O[C]1;169.0753:[C][C]=C([C]=O)[C]([C])[C][C]O[C]=O;193.0763:[C]1[C]=C([C]=O)[C][C][C]2[C]1[C]([C])C(=O)O2 208.109944372 CNP0098539 C12H16O3 114.0924:[C7H12O+H]+H+;134.0812:[C9H12O-2H]+;135.0891:[C9H12O-H]+;140.0489:[C7H8O3]+;141.0586:[C7H8O3]+H+;142.0645:[C7H8O3+H]+H+;153.0666:[C8H7O3+H]+H+;153.1013:[C9H12O2]+H+;154.0747:[C8H7O3+2H]+H+;166.0657:[C9H10O3]+;167.0597:[C9H10O3]+H+;168.0678:[C9H10O3+H]+H+;169.0753:[C9H11O3+H]+H+;193.0763:[C11H13O3]+ UHFFFAOYSA AACLWACKHXOGDA 632.6095201549774 114.0924_187.3;134.0812_102.4;135.0891_112.4;140.0489_524.5;141.0586_142.4;142.0645_107.4;153.0666_107.4;153.1013_374.6;154.0747_129.9;166.0657_109.9;167.0597_274.7;168.0678_274.7;169.0753_874.1;193.0763_524.5 14 40 622 622_CNP0098539 0.8959938070204685 0.7671764414363478 InChI=1S/C12H16O3/c1-2-3-8-4-7-11(15-8)12-9(13)5-6-10(12)14/h8H,2-7H2,1H3 1516.0;448.0;1244.0;1592.0;808.0;348.0;712.0;708.0;696.0;808.0;348.0;1616.0 2 114.0924:[C]([C])[C][C]1[C][C][C]O1;134.0812:[C]([C])[C][C][C][C][C]=[C][C]=O;135.0891:[C]([C])[C][C][C][C][C]=[C][C]=O;140.0489:[C]1[C]C(C(C1=O)=C([C])[O])=O;153.0666:[C]1[C]C(C(C1=O)=C([C][C])[O])=O;153.1013:[C]([C])[C][C]1[C][C]C(=[C][C]=O)O1;154.0747:[C]1[C]C(C(C1=O)=C([C][C])[O])=O;166.0657:[C]1[C]C(C(C1=O)=C2[C][C][C]O2)=O;167.0597:[C]1[C]C(C(C1=O)=C2[C][C][C]O2)=O;168.0678:[C]([C])[C]O[C]=C1C([C][C]C1=O)=O;169.0753:[C]([C])[C][C]OC([C])=C([C]=O)[C]=O;193.0763:[C]([C])[C]1[C][C]C(=C2C([C][C]C2=O)=O)O1 208.109944372 CNP0228188 C12H16O3 114.0924:[C7H12O+H]+H+;134.0812:[C9H12O-2H]+;135.0891:[C9H12O-H]+;140.0489:[C7H6O3+H]+H+;153.0666:[C8H8O3]+H+;153.1013:[C9H12O2]+H+;154.0747:[C8H8O3+H]+H+;166.0657:[C9H9O3]+H+;167.0597:[C9H9O3+H]+H+;168.0678:[C9H9O3+2H]+H+;169.0753:[C9H10O3+2H]+H+;193.0763:[C11H13O3]+ UHFFFAOYSA AFHDYMGMZUYZQT 628.9942897190346 114.0924_187.3;134.0812_102.4;135.0891_112.4;140.0489_524.5;153.0666_107.4;153.1013_374.6;154.0747_129.9;166.0657_109.9;167.0597_274.7;168.0678_274.7;169.0753_874.1;193.0763_524.5 12 40 622 622_CNP0228188 0.8805674415177599 0.7652216872886112 InChI=1S/C12H16O3/c1-8(2)3-4-12-6-9(7-13)5-10(12)15-11(12)14/h3,6,10,13H,4-5,7H2,1-2H3 1516.0;612.0;712.0;348.0;348.0;448.0;1244.0;348.0;696.0;348.0;612.0;1616.0 2 134.0812:[C]([C]=C([C])[C])[C]([C][C])[C]=O;135.0891:[C]([C]=C([C])[C])[C]([C][C])[C]=O;140.0489:C=1([C][C]2[C]([C]1)C(=O)O2)[C][O];141.0586:C=1([C][C]2[C]([C]1)C(=O)O2)[C][O];142.0645:[C](=[C]C1([C])[C]OC1=O)[C][O];153.0666:C=1([C][C]2C([C])([C]1)C(=O)O2)[C][O];153.1013:[C]([C]=C([C])[C])[C]1[C]([C])OC1=O;154.0747:C=1([C][C]2C([C])([C]1)C(=O)O2)[C][O];166.0657:[C]([C])C12[C]=C([C][C]1OC2=O)[C][O];167.0597:[C]([C])C12[C]=C([C][C]1OC2=O)[C][O];168.0678:[C]([C])C12[C]=C([C][C]1OC2=O)[C][O];193.0763:[C]([C]=[C][C])C12[C]=C([C][C]1OC2=O)[C][O] 208.109944372 CNP0224266 C12H16O3 134.0812:[C9H12O-2H]+;135.0891:[C9H12O-H]+;140.0489:[C7H7O3]+H+;141.0586:[C7H7O3+H]+H+;142.0645:[C7H7O3+2H]+H+;153.0666:[C8H9O3]+;153.1013:[C9H12O2]+H+;154.0747:[C8H9O3]+H+;166.0657:[C9H10O3]+;167.0597:[C9H10O3]+H+;168.0678:[C9H10O3+H]+H+;193.0763:[C11H13O3]+ UHFFFAOYSA UGNVBODTSYDQPO 627.3916216360197 134.0812_102.4;135.0891_112.4;140.0489_524.5;141.0586_142.4;142.0645_107.4;153.0666_107.4;153.1013_374.6;154.0747_129.9;166.0657_109.9;167.0597_274.7;168.0678_274.7;193.0763_524.5 12 40 622 622_CNP0224266 0.8705628999878982 0.7630787002356006 InChI=1S/C12H16O3/c1-5-9(6-2)11-7-10(14-4)8(3)12(13)15-11/h5,7H,6H2,1-4H3 1056.0;896.0;1160.0;1508.0;348.0;348.0;448.0;1060.0;972.0;1160.0;796.0;1156.0 2 134.0812:[C]([C])=[C][c][c]c([c][C])O[C];135.0891:[C]([C])=[C][c][c]c([c][C])O[C];140.0489:c1([C])c([c][c]oc1=O)O[C];141.0586:c1([C])c([c][c]oc1=O)O[C];153.0666:c1([C])c([c]c([C])oc1=O)O[C];153.1013:[C]([C])=C([C][C])c([c][c]O[C])o;154.0747:c1([C])c([c]c([C])oc1=O)O[C];166.0657:c1([C])c([c]c([C]=[C])oc1=O)O[C];167.0597:c1([C])c([c]c([C]=[C])oc1=O)O[C];168.0678:c1([C])c([c]c([C][C])oc1=O)O[C];169.0753:[C]([C])C(=[C])c([c][c]O[C])oc=O;193.0763:[C]([C])C(=[C])c1[c]c(c([C])c(=O)o1)O[C] 208.109944372 CNP0357342 C12H16O3 134.0812:[C9H11O-H]+;135.0891:[C9H11O]+;140.0489:[C7H7O3]+H+;141.0586:[C7H7O3+H]+H+;153.0666:[C8H7O3+H]+H+;153.1013:[C9H13O2]+;154.0747:[C8H7O3+2H]+H+;166.0657:[C9H8O3+H]+H+;167.0597:[C9H8O3+2H]+H+;168.0678:[C9H9O3+2H]+H+;169.0753:[C9H10O3+2H]+H+;193.0763:[C11H13O3]+ UHFFFAOYSA WOFOASAKJXKYLB 625.6346247491474 134.0812_102.4;135.0891_112.4;140.0489_524.5;141.0586_142.4;153.0666_107.4;153.1013_374.6;154.0747_129.9;166.0657_109.9;167.0597_274.7;168.0678_274.7;169.0753_874.1;193.0763_524.5 12 40 622 622_CNP0357342 0.8635305850628072 0.7627713821604168 InChI=1S/C12H16O3/c1-6(2)5-9(13)10-11(14)7(3)8(4)12(10)15/h6,10H,5H2,1-4H3 1903.0;448.0;1408.0;1508.0;1044.0;348.0;1144.0;1244.0;448.0;960.0;696.0;348.0 2 135.0891:[C]([C])([C])[C][C][C]C([C][C])=O;140.0489:[C]([C])[C]C([C]([C]=O)[C]=O)=O;141.0586:[C]([C])[C]C([C]([C]=O)[C]=O)=O;142.0645:[C]([C])[C]C([C]([C]=O)[C]=O)=O;153.0666:C1([C])=C([C])C([C]([C]=O)C1=O)=O;153.1013:[C]([C])([C])[C]C([C]C([C][C])=O)=O;154.0747:[C]([C])([C])[C]C([C]([C]=O)[C]=O)=O;166.0657:C1([C])=C([C])C([C](C([C])=O)C1=O)=O;167.0597:C1([C])=C([C])C([C](C([C])=O)C1=O)=O;168.0678:[C]([C])[C]C([C]([C]=O)C([C][C])=O)=O;169.0753:[C]([C])[C]C([C]([C]=O)C([C][C])=O)=O;193.0763:[C]([C])[C]C([C]1C(C([C])=C([C])C1=O)=O)=O 208.109944372 CNP0183094 C12H16O3 135.0891:[C9H13O-2H]+;140.0489:[C7H7O3]+H+;141.0586:[C7H7O3+H]+H+;142.0645:[C7H7O3+2H]+H+;153.0666:[C8H7O3+H]+H+;153.1013:[C9H13O2]+;154.0747:[C8H10O3]+;166.0657:[C9H9O3]+H+;167.0597:[C9H9O3+H]+H+;168.0678:[C9H10O3+H]+H+;169.0753:[C9H10O3+2H]+H+;193.0763:[C11H13O3]+ UHFFFAOYSA FCVXRNBJCWRZTA 625.3826601371265 135.0891_112.4;140.0489_524.5;141.0586_142.4;142.0645_107.4;153.0666_107.4;153.1013_374.6;154.0747_129.9;166.0657_109.9;167.0597_274.7;168.0678_274.7;169.0753_874.1;193.0763_524.5 12 40 622 622_CNP0183094 0.8644342630279616 0.7551927126410535 InChI=1S/C12H16O3/c1-8(2)4-5-9-6-10(13)12(14)11(7-9)15-3/h4,6-7,13-14H,5H2,1-3H3 612.0;712.0;1672.0;348.0;1584.0;1324.0;348.0;448.0;1672.0;348.0;1224.0;348.0;612.0 2 91.0546:[C]([C]=[C][C])c([c])[c];134.0812:[C]([C]=C([C])[C])[c][c][c][c][O];135.0891:[C]([C]=C([C])[C])c([c][c][O])[c];140.0489:[c]1[c]c(c(c([c]1)O[C])[O])[O];141.0586:[c]1[c]c(c(c([c]1)O[C])[O])[O];142.0645:[c]([C])[c]c(c([c][O])[O])O[C];153.0666:c1([C])[c]c(c(c([c]1)O[C])[O])[O];153.1013:[C]([C]=C([C])[C])[c][c]c([c][O])[O];154.0747:c1([C])[c]c(c(c([c]1)O[C])[O])[O];166.0657:[C]([C])c1[c]c(c(c([c]1)O[C])[O])[O];167.0597:[C]([C])c1[c]c(c(c([c]1)O[C])[O])[O];168.0678:[C]([C])c1[c]c(c(c([c]1)O[C])[O])[O];193.0763:[C]([C]=[C][C])c1[c]c(c(c([c]1)O[C])[O])[O] 208.109944372 CNP0400425 C12H16O3 91.0546:[C7H8-H]+;134.0812:[C9H10O]+;135.0891:[C9H12O-H]+;140.0489:[C7H7O3]+H+;141.0586:[C7H7O3+H]+H+;142.0645:[C7H8O3+H]+H+;153.0666:[C8H9O3]+;153.1013:[C9H12O2]+H+;154.0747:[C8H9O3]+H+;166.0657:[C9H10O3]+;167.0597:[C9H10O3]+H+;168.0678:[C9H10O3+H]+H+;193.0763:[C11H13O3]+ UHFFFAOYSA BQCQHESFXOXBSX 619.1690440849674 91.0546_99.9;134.0812_102.4;135.0891_112.4;140.0489_524.5;141.0586_142.4;142.0645_107.4;153.0666_107.4;153.1013_374.6;154.0747_129.9;166.0657_109.9;167.0597_274.7;168.0678_274.7;193.0763_524.5 13 40 622 622_CNP0400425 0.9218327498119114 0.755164117274134 InChI=1S/C12H16O3/c1-8(2)4-5-9-6-10(13)7-11(15-3)12(9)14/h4,6-7,13-14H,5H2,1-3H3 612.0;712.0;1684.0;348.0;1584.0;1324.0;348.0;448.0;1672.0;348.0;1224.0;348.0;612.0 2 91.0546:[C]([C]=C([C])[C])[c][c];134.0812:[C]([C]=C([C])[C])[c]c([c][c])[O];135.0891:[C]([C]=C([C])[C])[c][c]c([c])[O];140.0489:[c]1[c]c([c]c(c1[O])O[C])[O];141.0586:[c]1[c]c([c]c(c1[O])O[C])[O];142.0645:[c]([C])c(c([c][c][O])O[C])[O];153.0666:c1([C])[c]c([c]c(c1[O])O[C])[O];153.1013:[C]([C]=C([C])[C])[c]c([c]O[C])[O];154.0747:c1([C])[c]c([c]c(c1[O])O[C])[O];166.0657:[C]([C])c1[c]c([c]c(c1[O])O[C])[O];167.0597:[C]([C])c1[c]c([c]c(c1[O])O[C])[O];168.0678:[C]([C])c1[c]c([c]c(c1[O])O[C])[O];193.0763:[C]([C]=[C][C])c1[c]c([c]c(c1[O])O[C])[O] 208.109944372 CNP0329153 C12H16O3 91.0546:[C7H8-H]+;134.0812:[C9H10O]+;135.0891:[C9H12O-H]+;140.0489:[C7H7O3]+H+;141.0586:[C7H7O3+H]+H+;142.0645:[C7H8O3+H]+H+;153.0666:[C8H9O3]+;153.1013:[C9H13O2]+;154.0747:[C8H9O3]+H+;166.0657:[C9H10O3]+;167.0597:[C9H10O3]+H+;168.0678:[C9H10O3+H]+H+;193.0763:[C11H13O3]+ UHFFFAOYSA SOEJSSSCVQVNAV 619.1455992533312 91.0546_99.9;134.0812_102.4;135.0891_112.4;140.0489_524.5;141.0586_142.4;142.0645_107.4;153.0666_107.4;153.1013_374.6;154.0747_129.9;166.0657_109.9;167.0597_274.7;168.0678_274.7;193.0763_524.5 13 40 622 622_CNP0329153 0.9162522525649717 0.7535956228794695 InChI=1S/C12H16O3/c1-8(2)3-4-10-5-9(7-13)6-11(14)12(10)15/h3,5-6,13-15H,4,7H2,1-2H3 612.0;712.0;1684.0;348.0;1572.0;1572.0;348.0;448.0;1672.0;348.0;1224.0;348.0;612.0 2 91.0546:[C]([C]=C([C])[C])[c][c];134.0812:[C]([C]=C([C])[C])c([c][c])[c][O];135.0891:[C]([C]=[C][C])[c][c]c([c])[C][O];140.0489:c1([c][c]c(c([c]1)[O])[O])[C][O];141.0586:c1([c][c]c(c([c]1)[O])[O])[C][O];142.0645:[c]([c]c(c([c][C])[O])[O])[C][O];153.0666:c1([c]c([C])c(c([c]1)[O])[O])[C][O];153.1013:[C]([C]=C([C])[C])c([c])c([c][O])[O];154.0747:c1([c]c([C])c(c([c]1)[O])[O])[C][O];166.0657:[C]([C])c1[c]c([c]c(c1[O])[O])[C][O];167.0597:[C]([C])c1[c]c([c]c(c1[O])[O])[C][O];168.0678:[C]([C])c1[c]c([c]c(c1[O])[O])[C][O];193.0763:[C]([C]=[C][C])c1[c]c([c]c(c1[O])[O])[C][O] 208.109944372 CNP0187823 C12H16O3 91.0546:[C7H8-H]+;134.0812:[C9H10O]+;135.0891:[C9H11O]+;140.0489:[C7H7O3]+H+;141.0586:[C7H7O3+H]+H+;142.0645:[C7H8O3+H]+H+;153.0666:[C8H9O3]+;153.1013:[C9H12O2]+H+;154.0747:[C8H9O3]+H+;166.0657:[C9H10O3]+;167.0597:[C9H10O3]+H+;168.0678:[C9H10O3+H]+H+;193.0763:[C11H13O3]+ UHFFFAOYSA IGPVDMRGJYQIFC 617.8596186569338 91.0546_99.9;134.0812_102.4;135.0891_112.4;140.0489_524.5;141.0586_142.4;142.0645_107.4;153.0666_107.4;153.1013_374.6;154.0747_129.9;166.0657_109.9;167.0597_274.7;168.0678_274.7;193.0763_524.5 13 40 622 622_CNP0187823 0.8728223153805078 0.7535500550451282 InChI=1S/C12H16O3/c1-2-3-6-9-15-12(14)10-7-4-5-8-11(10)13/h4-5,7-8,13H,2-3,6,9H2,1H3 448.0;1324.0;1224.0;348.0;2167.0;2167.0;1572.0;1572.0;1572.0;448.0;1224.0;1572.0;348.0 2 114.0924:[C]([C])[C][C][C]O[C][c];135.0891:[C]([C])[C][C][C]O[C][c][c][c];140.0489:[C]([C])[C]OC(c([c])[c][O])=O;141.0586:[C]([C])[C][C]OC([c][c][O])=O;142.0645:[C]([C])[C][C]OC([c][c][O])=O;153.0666:[c]1[c][c]c(c([c]1)[O])C(=O)O[C];153.1013:[C]([C])[C][C][C]OC([c][c][c])=O;154.0747:[C]([C])[C][C]OC(c([c])[c][O])=O;166.0657:[c]1[c][c]c(c([c]1)[O])C(=O)O[C][C];167.0597:[c]1[c][c]c(c([c]1)[O])C(=O)O[C][C];168.0678:[C]([C])[C][C][C]OC(c([c])[c][O])=O;169.0753:[C]([C])[C][C][C]OC(c([c])[c][O])=O;193.0763:[C]([C])[C][C]OC(c1[c][c][c][c]c1[O])=O 208.109944372 CNP0241972 C12H16O3 114.0924:[C7H11O+2H]+H+;135.0891:[C9H13O-2H]+;140.0489:[C7H8O3]+;141.0586:[C7H9O3]+;142.0645:[C7H9O3]+H+;153.0666:[C8H7O3+H]+H+;153.1013:[C9H13O2]+;154.0747:[C8H10O3]+;166.0657:[C9H9O3]+H+;167.0597:[C9H9O3+H]+H+;168.0678:[C9H13O3-H]+;169.0753:[C9H13O3]+;193.0763:[C11H13O3]+ UHFFFAOYSA RANVDUNFZBMTBK 617.8222584017859 114.0924_187.3;135.0891_112.4;140.0489_524.5;141.0586_142.4;142.0645_107.4;153.0666_107.4;153.1013_374.6;154.0747_129.9;166.0657_109.9;167.0597_274.7;168.0678_274.7;169.0753_874.1;193.0763_524.5 13 40 622 622_CNP0241972 0.872433932876553 0.7535500550451282 InChI=1S/C12H16O3/c1-9(2)7-8-15-12(14)10-5-3-4-6-11(10)13/h3-6,9,13H,7-8H2,1-2H3 448.0;1324.0;1224.0;348.0;2167.0;2167.0;1572.0;1572.0;1572.0;448.0;1224.0;1572.0;348.0 2 114.0924:[C]([C][C]([C])[C])O[C][c];135.0891:[c]([c])[c][C]O[C][C][C]([C])[C];140.0489:[c]([c])c([c]C(=O)O[C][C])[O];141.0586:[C]([C][C][C])OC([c][c][O])=O;142.0645:[C]([C][C][C])OC([c][c][O])=O;153.0666:[c]1[c][c]c(c([c]1)[O])C(=O)O[C];153.1013:[c]([c])[c]C(=O)O[C][C][C]([C])[C];154.0747:[C]([C][C][C])OC(c([c])[c][O])=O;166.0657:[c]1[c][c]c(c([c]1)[O])C(=O)O[C][C];167.0597:[c]1[c][c]c(c([c]1)[O])C(=O)O[C][C];168.0678:[C]([C][C]([C])[C])OC(c([c])[c][O])=O;169.0753:[C]([C][C]([C])[C])OC(c([c])[c][O])=O;193.0763:[c]1[c][c]c(c([c]1)[O])C(=O)O[C][C][C][C] 208.109944372 CNP0415725 C12H16O3 114.0924:[C7H11O+2H]+H+;135.0891:[C9H13O-2H]+;140.0489:[C7H7O3]+H+;141.0586:[C7H9O3]+;142.0645:[C7H9O3]+H+;153.0666:[C8H7O3+H]+H+;153.1013:[C9H13O2]+;154.0747:[C8H10O3]+;166.0657:[C9H9O3]+H+;167.0597:[C9H9O3+H]+H+;168.0678:[C9H13O3-H]+;169.0753:[C9H13O3]+;193.0763:[C11H13O3]+ UHFFFAOYSA PMGCQNGBLMMXEW 617.8222584017859 114.0924_187.3;135.0891_112.4;140.0489_524.5;141.0586_142.4;142.0645_107.4;153.0666_107.4;153.1013_374.6;154.0747_129.9;166.0657_109.9;167.0597_274.7;168.0678_274.7;169.0753_874.1;193.0763_524.5 13 40 622 622_CNP0415725 0.8749794883404667 0.7518502992224477 InChI=1S/C12H16O3/c1-3-4-8-15-12(13)10-6-5-7-11(9-10)14-2/h5-7,9H,3-4,8H2,1-2H3 448.0;1324.0;1224.0;348.0;2167.0;2067.0;1572.0;1572.0;1672.0;460.0;1224.0;1572.0;348.0 2 134.0812:[C]([C])[C][C]O[C]c([c][c])[c];135.0891:[C]([C])[C][C]O[C]c([c][c])[c];140.0489:[C]([C])OC([c][c][c]O[C])=O;141.0586:[C]([C])OC([c][c][c]O[C])=O;142.0645:[C]([C])OC([c][c][c]O[C])=O;153.0666:[c]1[c][c]c([c]c1C(=O)[O])O[C];153.1013:[C]([C])[C][C]OC(c([c][c])[c])=O;154.0747:[C]([C])[C]OC([c][c][c]O[C])=O;166.0657:[c]1[c][c]c([c]c1C(=O)O[C])O[C];167.0597:[c]1[c][c]c([c]c1C(=O)O[C])O[C];168.0678:[C]([C])[C][C]OC([c][c][c]O[C])=O;169.0753:[C]([C])[C][C]OC([c][c][c]O[C])=O;193.0763:[C]([C])[C]OC(c1[c][c][c]c([c]1)O[C])=O 208.109944372 CNP0094907 C12H16O3 134.0812:[C9H12O-2H]+;135.0891:[C9H12O-H]+;140.0489:[C7H8O3]+;141.0586:[C7H8O3]+H+;142.0645:[C7H8O3+H]+H+;153.0666:[C8H7O3+H]+H+;153.1013:[C9H12O2]+H+;154.0747:[C8H10O3]+;166.0657:[C9H9O3]+H+;167.0597:[C9H9O3+H]+H+;168.0678:[C9H13O3-H]+;169.0753:[C9H13O3]+;193.0763:[C11H13O3]+ UHFFFAOYSA BQGRZDUSDFGMHU 616.428658900241 134.0812_102.4;135.0891_112.4;140.0489_524.5;141.0586_142.4;142.0645_107.4;153.0666_107.4;153.1013_374.6;154.0747_129.9;166.0657_109.9;167.0597_274.7;168.0678_274.7;169.0753_874.1;193.0763_524.5 13 40 622 622_CNP0094907 0.8726050718060698 0.7517695050237856 InChI=1S/C12H16O3/c1-7(2)5-10-6-8(3)11(9(4)13)15-12(10)14/h6-7H,5H2,1-4H3 1256.0;448.0;1224.0;1224.0;960.0;348.0;1060.0;448.0;896.0;1408.0;348.0 2 135.0891:[C]([C])([C])[C][c][c]c([C])[c]o;140.0489:c([C])([c])c(C([C])=O)oc=O;141.0586:c([C])([c])c(C([C])=O)oc=O;153.0666:c1([C])[c][c]c(=O)oc1C([C])=O;153.1013:[C]([C])[C]c1[c]c([C])[c]oc1=O;154.0747:[c]([C])c(C([C])=O)oc([c][C])=O;166.0657:c1([C])[c]c([C])c(=O)oc1C([C])=O;167.0597:c1([C])[c]c([C])c(=O)oc1C([C])=O;168.0678:[C]([C])([C])[C][c]c(=O)o[c]C([C])=O;169.0753:[C]([C])([C])[C][c]c(=O)o[c]C([C])=O;193.0763:[C]([C])[C]c1[c]c([C])c(C([C])=O)oc1=O 208.109944372 CNP0352046 C12H16O3 135.0891:[C9H13O-2H]+;140.0489:[C7H7O3]+H+;141.0586:[C7H7O3+H]+H+;153.0666:[C8H7O3+H]+H+;153.1013:[C9H10O2+2H]+H+;154.0747:[C8H8O3+H]+H+;166.0657:[C9H9O3]+H+;167.0597:[C9H9O3+H]+H+;168.0678:[C9H12O3]+;169.0753:[C9H12O3]+H+;193.0763:[C11H13O3]+ UHFFFAOYSA FPUGWADQANRFDU 616.3624171768823 135.0891_112.4;140.0489_524.5;141.0586_142.4;153.0666_107.4;153.1013_374.6;154.0747_129.9;166.0657_109.9;167.0597_274.7;168.0678_274.7;169.0753_874.1;193.0763_524.5 11 40 622 622_CNP0352046 0.8308787984717579 0.7465784216397008 InChI=1S/C12H16O3/c1-12(2)7-10(13)9-6-8(14-3)4-5-11(9)15-12/h4-6,10,13H,7H2,1-3H3 708.0;808.0;1672.0;348.0;2396.0;1168.0;1268.0;1268.0;1932.0;2032.0;708.0;1224.0;808.0;708.0 2 114.0924:[c]([c])[C]([C][C]([C])[C])[O];134.0812:[c]1[c]c([c]c([C][C])[c]1)O[C];135.0891:[c]1[c]c([c]c([C][C])[c]1)O[C];140.0489:[c]1[c]c([c]c([C][O])c1[O])[O];141.0586:[c]([c]c([C]([C])[O])[c][O])O[C];142.0645:[c]([c]c([C]([C])[O])[c][O])O[C];153.0666:[c]1[c]c([c]c([C][O])c1[O])O[C];153.1013:c1([c])[C]([C]C([C])([C])Oc1[c])[O];154.0747:[c]1[c]c([c]c([C][O])c1[O])O[C];166.0657:[c]1[c]c([c]c([C]([C])[O])c1[O])O[C];167.0597:[c]1[c]c([c]c([C]([C])[O])c1[O])O[C];168.0678:[c]1[c]c([c]c([C]([C])[O])c1[O])O[C];169.0753:[c]([c]c1[C]([C][C]([C])O[c]1)[O])O[C];193.0763:[c]1[c]c([c]c2[C]([C][C]([C])Oc12)[O])O[C] 208.109944372 CNP0330762 C12H16O3 114.0924:[C7H11O+2H]+H+;134.0812:[C9H8O+H]+H+;135.0891:[C9H8O+2H]+H+;140.0489:[C7H5O3+2H]+H+;141.0586:[C7H8O3]+H+;142.0645:[C7H8O3+H]+H+;153.0666:[C8H8O3]+H+;153.1013:[C9H12O2]+H+;154.0747:[C8H8O3+H]+H+;166.0657:[C9H10O3]+;167.0597:[C9H10O3]+H+;168.0678:[C9H10O3+H]+H+;169.0753:[C9H11O3+H]+H+;193.0763:[C11H13O3]+ UHFFFAOYSA OGDIMNNYYGBSQY 612.1063404392658 114.0924_187.3;134.0812_102.4;135.0891_112.4;140.0489_524.5;141.0586_142.4;142.0645_107.4;153.0666_107.4;153.1013_374.6;154.0747_129.9;166.0657_109.9;167.0597_274.7;168.0678_274.7;169.0753_874.1;193.0763_524.5 14 40 622 622_CNP0330762 0.8774293177123662 0.7443203767815533 InChI=1S/C12H16O3/c1-7-9(13)4-3-8-5-10(14)11(15)6-12(7,8)2/h3-5,7,10-11,14-15H,6H2,1-2H3 1044.0;1044.0;1144.0;1856.0;348.0;696.0;696.0;1044.0;1144.0;1044.0;696.0;1044.0;1044.0 2 91.0546:[C]([C])[C]([C])C([C])=[C];134.0812:[C]1=[C]C(=[C])[C]([C])[C]([C])C1=O;135.0891:[C]1=[C]C(=[C])[C]([C])[C]([C])C1=O;140.0489:[C](=[C][C]=[C][C]([C][O])[O])[C]=O;141.0586:[C](=[C][C]=[C][C]([C][O])[O])[C]=O;153.0666:[C](=[C][C]=[C][C]([C]([C])[O])[O])[C]=O;153.1013:[C]=[C]C1=[C][C]([C]([C][C]1[C])[O])[O];154.0747:[C](=[C][C]=[C][C]([C]([C])[O])[O])[C]=O;166.0657:[C](=[C]C1=[C][C]([C]([C][C]1)[O])[O])[C]=O;167.0597:[C]1=[C][C]([C]([C]C1([C])[C][C]=O)[O])[O];168.0678:[C]1=[C][C]([C]([C]C1([C])[C][C]=O)[O])[O];169.0753:[C]1=[C][C]([C]([C]C1([C])[C][C]=O)[O])[O];193.0763:[C]1=[C]C2=[C][C]([C]([C]C2([C])[C]C1=O)[O])[O] 208.109944372 CNP0357212 C12H16O3 91.0546:[C7H9-2H]+;134.0812:[C9H10O]+;135.0891:[C9H10O]+H+;140.0489:[C7H7O3]+H+;141.0586:[C7H7O3+H]+H+;153.0666:[C8H9O3]+;153.1013:[C9H12O2]+H+;154.0747:[C8H9O3]+H+;166.0657:[C9H9O3]+H+;167.0597:[C9H11O3]+;168.0678:[C9H11O3]+H+;169.0753:[C9H11O3+H]+H+;193.0763:[C11H13O3]+ UHFFFAOYSA JWUYTXSKGNYNRH 610.2550097088211 91.0546_99.9;134.0812_102.4;135.0891_112.4;140.0489_524.5;141.0586_142.4;153.0666_107.4;153.1013_374.6;154.0747_129.9;166.0657_109.9;167.0597_274.7;168.0678_274.7;169.0753_874.1;193.0763_524.5 13 40 622 622_CNP0357212 0.879628260979081 0.7432726857296407 InChI=1S/C12H16O3/c1-7-4-10-8(5-9(7)13)6-11(14)12(2,3)15-10/h4-5,11,13-14H,6H2,1-3H3 708.0;808.0;1224.0;1268.0;348.0;2396.0;1268.0;1584.0;1932.0;2032.0;2132.0;1156.0;1224.0;1256.0;708.0 2 91.0546:c1([C])[c][c][c][c][c]1;114.0924:[c]([c])[C][C]([C]([C])[C])[O];134.0812:c1([C])[c][c]c([c][c]1)[C][C][O];135.0891:c1([c])[C][C]C([C])([C])Oc1[c];140.0489:c([c][c][O])([C][C][O])c([c])[O];141.0586:c([c][c][O])([C][C][O])c([c])[O];142.0645:c([c][c][O])([C][C][O])c([c])[O];153.0666:[c]1[c]c(c([c]c1[O])[C][C][O])[O];153.1013:c1([c])[C][C](C([C])([C])Oc1[c])[O];154.0747:[c]1[c]c(c([c]c1[O])[C][C][O])[O];166.0657:c1([C])[c]c(c([c]c1[O])[C][C][O])[O];167.0597:c1([C])[c]c(c([c]c1[O])[C][C][O])[O];168.0678:c1([C])[c]c(c([c]c1[O])[C][C][O])[O];169.0753:c1([c][c][O])[C][C](C([C])([C])O[c]1)[O];193.0763:[c]1[c]c2c([c]c1[O])[C][C](C([C])([C])O2)[O] 208.109944372 CNP0275519 C12H16O3 91.0546:[C7H4+2H]+H+;114.0924:[C7H11O+2H]+H+;134.0812:[C9H7O+2H]+H+;135.0891:[C9H10O]+H+;140.0489:[C7H7O3]+H+;141.0586:[C7H7O3+H]+H+;142.0645:[C7H7O3+2H]+H+;153.0666:[C8H7O3+H]+H+;153.1013:[C9H12O2]+H+;154.0747:[C8H7O3+2H]+H+;166.0657:[C9H10O3]+;167.0597:[C9H10O3]+H+;168.0678:[C9H10O3+H]+H+;169.0753:[C9H12O3]+H+;193.0763:[C11H13O3]+ UHFFFAOYSA XTOWVQLHFKLDOP 609.3960264900339 91.0546_99.9;114.0924_187.3;134.0812_102.4;135.0891_112.4;140.0489_524.5;141.0586_142.4;142.0645_107.4;153.0666_107.4;153.1013_374.6;154.0747_129.9;166.0657_109.9;167.0597_274.7;168.0678_274.7;169.0753_874.1;193.0763_524.5 15 40 622 622_CNP0275519 0.8770938978987854 0.7419741458325491 InChI=1S/C12H16O3/c1-3-14-11(12(13)15-4-2)10-8-6-5-7-9-10/h5-9,11H,3-4H2,1-2H3 908.0;1324.0;1224.0;708.0;348.0;448.0;348.0;1584.0;1572.0;1324.0;920.0;1784.0;1572.0;808.0 2 91.0546:[c]1[c][c][c]c([c]1)[C];134.0812:[C]([C])O[C]c1[c][c][c][c][c]1;135.0891:[C]([C])O[C]c1[c][c][c][c][c]1;140.0489:[C]([C])OC([C]([c][c][c])[O])=O;141.0586:[C]([C])OC([C]([c][c])O[C])=O;142.0645:[C]([C])O[C]([c])C(=O)O[C][C];153.0666:[c]1[c][c][c]c([c]1)[C](C(=O)[O])[O];153.1013:[C]([C])OC([C]c([c][c])[c][c])=O;154.0747:[C]([C])OC([C]([c][c][c])O[C])=O;166.0657:[c]1[c][c][c]c([c]1)[C](C(=O)[O])O[C];167.0597:[c]1[c][c][c]c([c]1)[C](C(=O)[O])O[C];168.0678:[C]([C])O[C]([c][c][c])C(=O)O[C][C];169.0753:[C]([C])O[C]([c][c][c])C(=O)O[C][C];193.0763:[C]([C])OC([C](c1[c][c][c][c][c]1)O[C])=O 208.109944372 CNP0390404 C12H16O3 91.0546:[C7H6]+H+;134.0812:[C9H11O-H]+;135.0891:[C9H11O]+;140.0489:[C7H8O3]+;141.0586:[C7H9O3]+;142.0645:[C7H11O3-H]+;153.0666:[C8H6O3+2H]+H+;153.1013:[C9H10O2+2H]+H+;154.0747:[C8H10O3]+;166.0657:[C9H8O3+H]+H+;167.0597:[C9H8O3+2H]+H+;168.0678:[C9H13O3-H]+;169.0753:[C9H13O3]+;193.0763:[C11H13O3]+ UHFFFAOYSA PDXJOUJGAZJMKA 608.3313767743651 91.0546_99.9;134.0812_102.4;135.0891_112.4;140.0489_524.5;141.0586_142.4;142.0645_107.4;153.0666_107.4;153.1013_374.6;154.0747_129.9;166.0657_109.9;167.0597_274.7;168.0678_274.7;169.0753_874.1;193.0763_524.5 14 40 622 622_CNP0390404 0.8431344220450057 0.7356677004688132 InChI=1S/C12H16O3/c1-7(2)4-10(14)12-8(3)5-9(13)6-11(12)15/h5-7,13,15H,4H2,1-3H3 1584.0;448.0;1224.0;1224.0;1672.0;348.0;1772.0;448.0;1224.0;1572.0;348.0;1684.0 2 134.0812:[C]([C])([C])[C]C(c([c][C])[c])=O;135.0891:[C]([C])([C])[C]C(c([c][C])[c])=O;140.0489:c([c])([c]c([c]C([C])=O)[O])[O];141.0586:c([c])([c]c([c]C([C])=O)[O])[O];153.0666:c1([C])[c]c([c]c(c1[C]=O)[O])[O];153.1013:[C]([C])([C])[C]C(c([c][C])[c][O])=O;154.0747:[C]([C])[C]C([c]c([c][c][O])[O])=O;166.0657:c1([C])[c]c([c]c(c1C([C])=O)[O])[O];167.0597:c1([C])[c]c([c]c(c1C([C])=O)[O])[O];168.0678:[C]([C])([C])[C]C([c]c([c][c][O])[O])=O;169.0753:[C]([C])([C])[C]C([c]c([c][c][O])[O])=O;193.0763:[C]([C])[C]C(c1c([C])[c]c([c]c1[O])[O])=O 208.109944372 CNP0115578 C12H16O3 134.0812:[C9H11O-H]+;135.0891:[C9H11O]+;140.0489:[C7H6O3+H]+H+;141.0586:[C7H6O3+2H]+H+;153.0666:[C8H7O3+H]+H+;153.1013:[C9H13O2]+;154.0747:[C8H9O3]+H+;166.0657:[C9H9O3]+H+;167.0597:[C9H9O3+H]+H+;168.0678:[C9H12O3]+;169.0753:[C9H12O3]+H+;193.0763:[C11H13O3]+ UHFFFAOYSA NGAJEWUVPCMBSA 603.160834630516 134.0812_102.4;135.0891_112.4;140.0489_524.5;141.0586_142.4;153.0666_107.4;153.1013_374.6;154.0747_129.9;166.0657_109.9;167.0597_274.7;168.0678_274.7;169.0753_874.1;193.0763_524.5 12 40 622 622_CNP0115578 0.8817468472008407 0.7324300142070291 InChI=1S/C12H16O3/c1-3-4-12(13)15-9-10-5-7-11(14-2)8-6-10/h5-8H,3-4,9H2,1-2H3 448.0;1572.0;1672.0;720.0;348.0;2167.0;2067.0;1572.0;1672.0;1772.0;908.0;1224.0;1572.0;348.0 2 91.0546:[c]1[c]c([c][c][c]1)[C];134.0812:[C]([C])[C][C]O[C]c([c])[c][c];135.0891:[C]([C])[C][C]O[C]c([c])[c][c];140.0489:[c]([c][c][C]O[C]=O)[c]O[C];141.0586:[c]([c][c][C]O[C]=O)[c]O[C];142.0645:[c]([c][c][C]O[C]=O)[c]O[C];153.0666:[c]1[c]c([c][c]c1[O])[C]O[C]=O;153.1013:[C]([C])[C]C(=O)O[C]c([c])[c][c];154.0747:[c]([c][c][C]OC([C])=O)[c]O[C];166.0657:[c]1[c]c([c][c]c1O[C])[C]O[C]=O;167.0597:[c]1[c]c([c][c]c1O[C])[C]O[C]=O;168.0678:[C]([C])C(=O)O[C][c][c][c][c]O[C];169.0753:[C]([C])C(=O)O[C][c][c][c][c]O[C];193.0763:[C]([C])C(=O)O[C]c1[c][c]c([c][c]1)O[C] 208.109944372 CNP0281073 C12H16O3 91.0546:[C7H6]+H+;134.0812:[C9H12O-2H]+;135.0891:[C9H12O-H]+;140.0489:[C7H7O3]+H+;141.0586:[C7H7O3+H]+H+;142.0645:[C7H7O3+2H]+H+;153.0666:[C8H6O3+2H]+H+;153.1013:[C9H12O2]+H+;154.0747:[C8H9O3]+H+;166.0657:[C9H9O3]+H+;167.0597:[C9H9O3+H]+H+;168.0678:[C9H11O3]+H+;169.0753:[C9H11O3+H]+H+;193.0763:[C11H13O3]+ UHFFFAOYSA MEPOOZLETHNMSR 600.5063133749477 91.0546_99.9;134.0812_102.4;135.0891_112.4;140.0489_524.5;141.0586_142.4;142.0645_107.4;153.0666_107.4;153.1013_374.6;154.0747_129.9;166.0657_109.9;167.0597_274.7;168.0678_274.7;169.0753_874.1;193.0763_524.5 14 40 622 622_CNP0281073 0.8596661941463365 0.7307451520674567 InChI=1S/C12H16O3/c1-8(2)12(13)9-5-6-10(14-3)11(7-9)15-4/h5-8H,1-4H3 448.0;1572.0;1672.0;2167.0;348.0;1584.0;1684.0;1572.0;1672.0;1772.0;908.0;1224.0;1672.0;348.0 2 91.0546:[C]([C])([C])[C]c([c])[c];134.0812:[c][c]c([c][c])C([C]([C])[C])=O;135.0891:[c][c]c([c][c])C([C]([C])[C])=O;140.0489:[c]([c]c([c]O[C])O[C])[C]=O;141.0586:[c]([c]c([c]O[C])O[C])[C]=O;142.0645:[c]([c]c([c]O[C])O[C])[C]=O;153.0666:[c]1[c]c([c]c(c1[O])O[C])[C]=O;153.1013:[C]([C])([C])C(c([c])[c][c]O[C])=O;154.0747:[c]([c]c(c([c])O[C])O[C])[C]=O;166.0657:[c]1[c]c([c]c(c1O[C])O[C])[C]=O;167.0597:[c]1[c]c([c]c(c1O[C])O[C])[C]=O;168.0678:[C]([C])C([c][c]c([c]O[C])O[C])=O;169.0753:[C]([C])C([c][c]c([c]O[C])O[C])=O;193.0763:[c]1[c]c([c]c(c1O[C])O[C])C([C][C])=O 208.109944372 CNP0078144 C12H16O3 91.0546:[C7H9-2H]+;134.0812:[C9H9O]+H+;135.0891:[C9H9O+H]+H+;140.0489:[C7H7O3]+H+;141.0586:[C7H7O3+H]+H+;142.0645:[C7H7O3+2H]+H+;153.0666:[C8H6O3+2H]+H+;153.1013:[C9H12O2]+H+;154.0747:[C8H8O3+H]+H+;166.0657:[C9H9O3]+H+;167.0597:[C9H9O3+H]+H+;168.0678:[C9H11O3]+H+;169.0753:[C9H11O3+H]+H+;193.0763:[C11H13O3]+ UHFFFAOYSA FGVRUUHJVIWSEN 599.1249249387091 91.0546_99.9;134.0812_102.4;135.0891_112.4;140.0489_524.5;141.0586_142.4;142.0645_107.4;153.0666_107.4;153.1013_374.6;154.0747_129.9;166.0657_109.9;167.0597_274.7;168.0678_274.7;169.0753_874.1;193.0763_524.5 14 40 622 622_CNP0078144 0.9135048839022584 0.7209845165944838 InChI=1S/C12H16O3/c1-6-8(3)15-5-9-11(14)4-10(13)7(2)12(6)9/h4,6,8,13-14H,5H2,1-3H3 1144.0;1244.0;1572.0;348.0;2396.0;1156.0;1256.0;1256.0;1572.0;1572.0;708.0;1224.0;808.0;1044.0 2 114.0924:[C]([C])([C]([C])[O])[c][c][C];134.0812:[C]([C])c1c([C])[c][c]c([c]1)[O];135.0891:[C]([C])c1c([C])[c][c]c([c]1)[O];140.0489:c1([C][O])c([c]c([c][c]1)[O])[O];141.0586:[C]([C])O[C][c]c([c][c][O])[O];142.0645:[C]([C])O[C][c]c([c][c][O])[O];153.0666:c1([C])c([c]c(c([C][O])[c]1)[O])[O];153.1013:[C]1([C])[C]([C])O[C]c(c([c])[O])[c]1;154.0747:c1([C])c([c]c(c([C][O])[c]1)[O])[O];166.0657:[C]([C])O[C]c1c([c]c([c][c]1)[O])[O];167.0597:[C]([C])O[C]c1c([c]c([c][c]1)[O])[O];168.0678:[C]([C])O[C]c1c([c]c([c][c]1)[O])[O];169.0753:[C]([C])[C]([C])O[C][c]c([c][c][O])[O];193.0763:c1([C])c([c]c(c2[C]O[C]([C])[C]c12)[O])[O] 208.109944372 CNP0219460 C12H16O3 114.0924:[C7H11O+2H]+H+;134.0812:[C9H8O+H]+H+;135.0891:[C9H8O+2H]+H+;140.0489:[C7H5O3+2H]+H+;141.0586:[C7H9O3]+;142.0645:[C7H9O3]+H+;153.0666:[C8H8O3]+H+;153.1013:[C9H12O2]+H+;154.0747:[C8H8O3+H]+H+;166.0657:[C9H9O3]+H+;167.0597:[C9H9O3+H]+H+;168.0678:[C9H9O3+2H]+H+;169.0753:[C9H13O3]+;193.0763:[C11H13O3]+ UHFFFAOYSA NHADDZMCASKINP 591.1223538938599 114.0924_187.3;134.0812_102.4;135.0891_112.4;140.0489_524.5;141.0586_142.4;142.0645_107.4;153.0666_107.4;153.1013_374.6;154.0747_129.9;166.0657_109.9;167.0597_274.7;168.0678_274.7;169.0753_874.1;193.0763_524.5 14 40 622 622_CNP0219460 0.8685143768662782 0.7192758814742016 InChI=1S/C12H16O3/c1-7-4-9-5-11(14-3)8(2)12(13)10(9)6-15-7/h5,7,13H,4,6H2,1-3H3 708.0;808.0;1772.0;2144.0;348.0;1156.0;1256.0;1684.0;1584.0;1584.0;1156.0;1224.0;1256.0;708.0 2 91.0546:[C]([C])[C]c([c])[c][C];134.0812:c1([C])c([c]c([C])[c][c]1)O[C];135.0891:c1([C])c([c]c([C])[c][c]1)O[C];140.0489:c([C])([c]O[C])c([c][C][O])[O];141.0586:c([C])([c]O[C])c([c][C][O])[O];142.0645:c([C])([c]O[C])c([c][C][O])[O];153.0666:[c]1[c]c([c]c(c1[C][O])[O])O[C];153.1013:[C]1([C])[C][c]c([C]O1)c([c][C])[O];154.0747:[c]1[c]c([c]c(c1[C][O])[O])O[C];166.0657:c1([C])c([c][c]c([C][O])c1[O])O[C];167.0597:c1([C])c([c][c]c([C][O])c1[O])O[C];168.0678:c1([C])c([c][c]c([C][O])c1[O])O[C];169.0753:[C]1[C]c([c][c]O[C])c([C]O1)[c][O];193.0763:[C]1[C]c2[c]c(c([C])c(c2[C]O1)[O])O[C] 208.109944372 CNP0342213 C12H16O3 91.0546:[C7H9-2H]+;134.0812:[C9H8O+H]+H+;135.0891:[C9H8O+2H]+H+;140.0489:[C7H9O3-H]+;141.0586:[C7H9O3]+;142.0645:[C7H9O3]+H+;153.0666:[C8H7O3+H]+H+;153.1013:[C9H12O2]+H+;154.0747:[C8H7O3+2H]+H+;166.0657:[C9H10O3]+;167.0597:[C9H10O3]+H+;168.0678:[C9H10O3+H]+H+;169.0753:[C9H10O3+2H]+H+;193.0763:[C11H13O3]+ UHFFFAOYSA OQMJILQCXYKZEM 589.7214744144812 91.0546_99.9;134.0812_102.4;135.0891_112.4;140.0489_524.5;141.0586_142.4;142.0645_107.4;153.0666_107.4;153.1013_374.6;154.0747_129.9;166.0657_109.9;167.0597_274.7;168.0678_274.7;169.0753_874.1;193.0763_524.5 14 40 622 622_CNP0342213 0.8787896511985112 0.710177626262503 InChI=1S/C12H16O3/c1-3-4-5-12(14)9-6-10(13)8-11(7-9)15-2/h6-8,13H,3-5H2,1-2H3 1584.0;448.0;1672.0;1772.0;1672.0;348.0;1772.0;448.0;1224.0;1672.0;348.0;1584.0 2 134.0812:[C]([C])[C][C]C([c][c][c][c])=O;135.0891:[C]([C])[C][C]C([c][c][c][c])=O;140.0489:[c]([c]c([c][c][O])O[C])[C]=O;141.0586:[c]([c]c([c][c][O])O[C])[C]=O;153.0666:c1([c]c([c]c([c]1)O[C])[O])[C]=O;153.1013:[C]([C])[C][C]C([c][c][c]O[C])=O;154.0747:[c]([c]c([c][c][O])O[C])C([C])=O;166.0657:c1([c]c([c]c([c]1)O[C])[O])C([C])=O;167.0597:c1([c]c([c]c([c]1)O[C])[O])C([C])=O;168.0678:[C]([C])C([c][c]c([c][c][O])O[C])=O;169.0753:[C]([C])C([c][c]c([c][c][O])O[C])=O;193.0763:[C]([C])[C]C(c1[c]c([c]c([c]1)O[C])[O])=O 208.109944372 CNP0190688 C12H16O3 134.0812:[C9H10O]+;135.0891:[C9H10O]+H+;140.0489:[C7H6O3+H]+H+;141.0586:[C7H6O3+2H]+H+;153.0666:[C8H7O3+H]+H+;153.1013:[C9H13O2]+;154.0747:[C8H8O3+H]+H+;166.0657:[C9H9O3]+H+;167.0597:[C9H9O3+H]+H+;168.0678:[C9H10O3+H]+H+;169.0753:[C9H10O3+2H]+H+;193.0763:[C11H13O3]+ UHFFFAOYSA POKNVCOSKICLQR 582.2619771391863 134.0812_102.4;135.0891_112.4;140.0489_524.5;141.0586_142.4;153.0666_107.4;153.1013_374.6;154.0747_129.9;166.0657_109.9;167.0597_274.7;168.0678_274.7;169.0753_874.1;193.0763_524.5 12 40 622 622_CNP0190688 0.9027332125269553 0.7082566809244416 InChI=1S/C12H16O3/c1-9-4-2-3-5-10(9)6-7-11(13)8-12(14)15/h2-5,11,13H,6-8H2,1H3,(H,14,15) 1324.0;1224.0;348.0;1224.0;348.0;696.0;696.0;1672.0;1324.0;1224.0;1672.0;1684.0;1324.0;1672.0 2 91.0546:[c]1[c][c]c([C])[c][c]1;134.0812:[c]1[c][c][c]c([c]1)[C][C][C][O];135.0891:[c]1[c][c][c]c([c]1)[C][C][C][O];140.0489:[C]([C][c][c])[C]([C]C(=O)[O])[O];141.0586:[C]([C][c][c])[C]([C]C(=O)[O])[O];142.0645:[C]([C][c][c])[C]([C]C(=O)[O])[O];153.0666:[C]([C][c][c][c])[C]([C]C(=O)[O])[O];153.1013:[C]([C][c]c([C])[c])[C][C]C(=O)[O];154.0747:[c]([c])[c][C][C][C]([C]C(=O)[O])[O];166.0657:[c]([c])c([C][C][C]([C]C(=O)[O])[O])[c];167.0597:[c]([c])[c][c][C][C][C]([C]C(=O)[O])[O];168.0678:[c]([c])[c][c][C][C][C]([C]C(=O)[O])[O];169.0753:[C]([C][c]c([C])[c])[C]([C]C(=O)[O])[O];193.0763:[c]1[c][c][c]c([c]1)[C][C][C]([C]C(=O)[O])[O] 208.109944372 CNP0081058 C12H16O3 91.0546:[C7H7]+;134.0812:[C9H10O]+;135.0891:[C9H10O]+H+;140.0489:[C7H9O3-H]+;141.0586:[C7H10O3-H]+;142.0645:[C7H10O3]+;153.0666:[C8H10O3-H]+;153.1013:[C9H11O2+H]+H+;154.0747:[C8H11O3-H]+;166.0657:[C9H11O3-H]+;167.0597:[C9H12O3-H]+;168.0678:[C9H12O3]+;169.0753:[C9H13O3]+;193.0763:[C11H13O3]+ UHFFFAOYSA BRLUQFLACKRURL 580.6870282965957 91.0546_99.9;134.0812_102.4;135.0891_112.4;140.0489_524.5;141.0586_142.4;142.0645_107.4;153.0666_107.4;153.1013_374.6;154.0747_129.9;166.0657_109.9;167.0597_274.7;168.0678_274.7;169.0753_874.1;193.0763_524.5 14 40 622 622_CNP0081058 0.847308497838084 0.7070841161684359 InChI=1S/C12H16O3/c1-2-6-12(14)15-9-11(13)10-7-4-3-5-8-10/h3-5,7-8,11,13H,2,6,9H2,1H3 448.0;1324.0;1224.0;808.0;1572.0;348.0;1572.0;1324.0;1572.0;1684.0;1572.0;348.0 2 91.0546:[c]1[c][c][c]c([c]1)[C];140.0489:c([c])([c])[C]([C]OC([C])=O)[O];141.0586:[C]([C])C(=O)O[C][C]([c][c])[O];142.0645:[C]([C])[C]C(=O)O[C][C]([c])[O];153.0666:[c]([c])c([c][c])[C]([C]O[C]=O)[O];153.1013:[C]([C])[C]C(=O)O[C][C][c][c][c];154.0747:[C]([C])C(=O)O[C][C]([c][c][c])[O];166.0657:[c]1[c][c][c]c([c]1)[C]([C]O[C]=O)[O];167.0597:[c]1[c][c][c]c([c]1)[C]([C]O[C]=O)[O];168.0678:[C]([C])[C]C(=O)O[C][C]([c][c][c])[O];169.0753:[C]([C])[C]C(=O)O[C][C]([c][c][c])[O];193.0763:[c]1[c][c][c]c([c]1)[C]([C]OC([C][C])=O)[O] 208.109944372 CNP0018655 C12H16O3 91.0546:[C7H5+H]+H+;140.0489:[C7H8O3]+;141.0586:[C7H9O3]+;142.0645:[C7H11O3-H]+;153.0666:[C8H8O3]+H+;153.1013:[C9H11O2+H]+H+;154.0747:[C8H10O3]+;166.0657:[C9H9O3]+H+;167.0597:[C9H9O3+H]+H+;168.0678:[C9H13O3-H]+;169.0753:[C9H13O3]+;193.0763:[C11H13O3]+ UHFFFAOYSA JJRRVTIPKOPPKI 579.7256633536465 91.0546_99.9;140.0489_524.5;141.0586_142.4;142.0645_107.4;153.0666_107.4;153.1013_374.6;154.0747_129.9;166.0657_109.9;167.0597_274.7;168.0678_274.7;169.0753_874.1;193.0763_524.5 12 40 622 622_CNP0018655 0.8487936513435214 0.7049403441055325 InChI=1S/C12H16O3/c1-2-15-11-7-10(13)12(14)9-6-4-3-5-8(9)11/h3-6,10-14H,2,7H2,1H3 1156.0;1256.0;1224.0;1156.0;348.0;696.0;696.0;1584.0;1572.0;1572.0;1584.0;1684.0;1572.0;1056.0 2 91.0546:[c]1[c][c]c([c][c]1)[C];134.0812:[C]([C])O[C]c1[c][c][c][c][c]1;135.0891:[C]([C])O[C]c1[c][c][c][c][c]1;140.0489:c1([c])[c][C]([C]([C][C]1[O])[O])[O];141.0586:[c]1[c][C]([C][C]([C]1[O])[O])O[C];142.0645:[c]1[c][C]([C][C]([C]1[O])[O])O[C];153.0666:[c]([c])c1[c][C]([C][C]([C]1[O])[O])[O];153.1013:[C]([C])O[C]1[C][C][C]([c]c1[c])[O];154.0747:c1([c])[c][C]([C]([C][C]1O[C])[O])[O];166.0657:[c]1[c][c]c(c([c]1)[C]([C][O])[O])[C][O];167.0597:[c]1[c][c]c(c([c]1)[C]([C][O])[O])[C][O];168.0678:[c]1[c][c]c(c([c]1)[C]([C][O])[O])[C][O];169.0753:[C]([C])O[C]1[C][C]([C]([c]c1[c])[O])[O];193.0763:[c]1[c][c]c2c([c]1)[C]([C]([C][C]2O[C])[O])[O] 208.109944372 CNP0308962 C12H16O3 91.0546:[C7H5+H]+H+;134.0812:[C9H10O]+;135.0891:[C9H10O]+H+;140.0489:[C7H8O3]+;141.0586:[C7H9O3]+;142.0645:[C7H9O3]+H+;153.0666:[C8H9O3]+;153.1013:[C9H11O2+H]+H+;154.0747:[C8H10O3]+;166.0657:[C9H9O3]+H+;167.0597:[C9H9O3+H]+H+;168.0678:[C9H9O3+2H]+H+;169.0753:[C9H13O3]+;193.0763:[C11H13O3]+ UHFFFAOYSA FULAPGWCXVCLLQ 577.9680228511555 91.0546_99.9;134.0812_102.4;135.0891_112.4;140.0489_524.5;141.0586_142.4;142.0645_107.4;153.0666_107.4;153.1013_374.6;154.0747_129.9;166.0657_109.9;167.0597_274.7;168.0678_274.7;169.0753_874.1;193.0763_524.5 14 40 622 622_CNP0308962 0.8162572485454063 0.6933455526268486 InChI=1S/C12H16O3/c1-2-5-9(13)12-11(14)8-6-3-4-7-10(8)15-12/h3-4,6-7,9,11-14H,2,5H2,1H3 448.0;1324.0;1224.0;1572.0;348.0;1572.0;1572.0;1572.0;1684.0;1572.0;348.0 2 140.0489:c1([c])[c]O[C]([C]([C])[O])[C]1[O];141.0586:[C]([C])[C]([C]1[C]([c][c]O1)[O])[O];142.0645:[C]([C])[C]([C]1[C]([c][c]O1)[O])[O];153.0666:c1([c])c([c])O[C]([C]([C])[O])[C]1[O];153.1013:[C]([C])[C][C][C]1[C](c([c])[c]O1)[O];154.0747:[C]([C])[C]([C]1[C](c([c])[c]O1)[O])[O];166.0657:[c]1[c][c]c2c([c]1)O[C]([C][O])[C]2[O];167.0597:[c]1[c][c]c2c([c]1)O[C]([C][O])[C]2[O];168.0678:[C]([C])[C][C]([C]1[C](c([c])[c]O1)[O])[O];169.0753:[C]([C])[C][C]([C]1[C](c([c])[c]O1)[O])[O];193.0763:[c]1[c][c]c2c([c]1)O[C]([C]([C][C])[O])[C]2[O] 208.109944372 CNP0192356 C12H16O3 140.0489:[C7H8O3]+;141.0586:[C7H9O3]+;142.0645:[C7H9O3]+H+;153.0666:[C8H9O3]+;153.1013:[C9H11O2+H]+H+;154.0747:[C8H10O3]+;166.0657:[C9H9O3]+H+;167.0597:[C9H9O3+H]+H+;168.0678:[C9H13O3-H]+;169.0753:[C9H13O3]+;193.0763:[C11H13O3]+ UHFFFAOYSA KNPWCQKBHQBQCL 568.4616599903244 140.0489_524.5;141.0586_142.4;142.0645_107.4;153.0666_107.4;153.1013_374.6;154.0747_129.9;166.0657_109.9;167.0597_274.7;168.0678_274.7;169.0753_874.1;193.0763_524.5 11 40 622 622_CNP0192356 0.832785766362569 0.6916967065092928 InChI=1S/C12H16O3/c1-10(2)12(13)15-9-8-14-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3 448.0;1324.0;1224.0;1572.0;348.0;1572.0;1324.0;1572.0;1967.0;1572.0;348.0 2 140.0489:[c]([c])c([c])O[C][C]O[C]=O;141.0586:[C]([C]O[c][c])OC([C][C])=O;142.0645:[C]([C]O[c])OC([C]([C])[C])=O;153.0666:[c]([c])c([c][c])O[C][C]O[C]=O;153.1013:[c]([c])[c]O[C][C]O[C][C]([C])[C];154.0747:[c]([c])[c]O[C][C]OC([C][C])=O;166.0657:[c]1[c][c][c]c([c]1)O[C][C]O[C]=O;167.0597:[c]1[c][c][c]c([c]1)O[C][C]O[C]=O;168.0678:[c]([c])[c]O[C][C]OC([C]([C])[C])=O;169.0753:[c]([c])[c]O[C][C]OC([C]([C])[C])=O;193.0763:[c]1[c][c][c]c([c]1)O[C][C]OC([C][C])=O 208.109944372 CNP0002509 C12H16O3 140.0489:[C7H7O3]+H+;141.0586:[C7H9O3]+;142.0645:[C7H11O3-H]+;153.0666:[C8H8O3]+H+;153.1013:[C9H13O2]+;154.0747:[C8H10O3]+;166.0657:[C9H9O3]+H+;167.0597:[C9H9O3+H]+H+;168.0678:[C9H13O3-H]+;169.0753:[C9H13O3]+;193.0763:[C11H13O3]+ UHFFFAOYSA MJTPMXWJHPOWGH 567.109800448566 140.0489_524.5;141.0586_142.4;142.0645_107.4;153.0666_107.4;153.1013_374.6;154.0747_129.9;166.0657_109.9;167.0597_274.7;168.0678_274.7;169.0753_874.1;193.0763_524.5 11 40 622 622_CNP0002509 0.8062720831154071 0.687762743944691 InChI=1S/C12H16O3/c1-8-9(2)15-12(14-8)7-10-3-5-11(13)6-4-10/h3-6,8-9,12-13H,7H2,1-2H3 1156.0;1256.0;1672.0;808.0;348.0;2144.0;2144.0;1944.0;2044.0;2144.0;720.0;1224.0;820.0;1056.0 2 91.0546:[c]1[c]c([c][c][c]1)[C];114.0924:[C]([C])[C]([C])O[C][C][c];135.0891:[C]([C])[C]([C])O[C][C]c([c])[c];140.0489:[c]([c][c][C][C]([O])[O])c([c])[O];141.0586:[c]([c][c][C][C]([O])[O])c([c])[O];142.0645:[c]([c][c][C][C]([O])[O])c([c])[O];153.0666:[c]1[c]c([c][c]c1[O])[C][C]([O])[O];153.1013:[C]1([C])[C]([C])O[C]([C]c([c])[c])O1;154.0747:[c]1[c]c([c][c]c1[O])[C][C]([O])[O];166.0657:[c]1[c]c([c][c]c1[O])[C][C](O[C])[O];167.0597:[c]1[c]c([c][c]c1[O])[C][C](O[C])[O];168.0678:[c]1[c]c([c][c]c1[O])[C][C](O[C])[O];169.0753:[c]([c][c][C][C]1O[C][C]([C])O1)[c][O];193.0763:[c]1[c]c([c][c]c1[O])[C][C]2O[C][C]([C])O2 208.109944372 CNP0120683 C12H16O3 91.0546:[C7H5+H]+H+;114.0924:[C7H11O+2H]+H+;135.0891:[C9H13O-2H]+;140.0489:[C7H7O3]+H+;141.0586:[C7H7O3+H]+H+;142.0645:[C7H7O3+2H]+H+;153.0666:[C8H8O3]+H+;153.1013:[C9H13O2]+;154.0747:[C8H8O3+H]+H+;166.0657:[C9H9O3]+H+;167.0597:[C9H9O3+H]+H+;168.0678:[C9H9O3+2H]+H+;169.0753:[C9H11O3+H]+H+;193.0763:[C11H13O3]+ UHFFFAOYSA LZNLGTWGIXTYMF 563.8844146631653 91.0546_99.9;114.0924_187.3;135.0891_112.4;140.0489_524.5;141.0586_142.4;142.0645_107.4;153.0666_107.4;153.1013_374.6;154.0747_129.9;166.0657_109.9;167.0597_274.7;168.0678_274.7;169.0753_874.1;193.0763_524.5 14 40 622 622_CNP0120683 0.8266467419951953 0.687516253081867 InChI=1S/C12H16O3/c1-4-7(2)12-8(3)10(14)5-11(15)9(12)6-13/h5-7,14-15H,4H2,1-3H3 1584.0;896.0;1672.0;1772.0;1224.0;348.0;1324.0;448.0;896.0;1672.0;796.0;1584.0 2 134.0812:[C]([C])[C]([C])[c]c([C]=O)[c][c];135.0891:[C]([C])[C]([C])[c]c([C]=O)[c][c];140.0489:[c]([C])c([c]c([c][C]=O)[O])[O];141.0586:[c]([C])c([c]c([c][C]=O)[O])[O];153.0666:c1([C])c([c]c(c([C]=O)[c]1)[O])[O];153.1013:[C]([C])c1c([C])c([c]c([c]1)[O])[O];154.0747:[C]([C])[c]c([C]=O)c([c][c][O])[O];166.0657:c1([C])c([c]c(c([C]=O)c1[C])[O])[O];167.0597:c1([C])c([c]c(c([C]=O)c1[C])[O])[O];168.0678:[C]([C])([C])[c]c([C]=O)c([c][c][O])[O];169.0753:[C]([C])([C])[c]c([C]=O)c([c][c][O])[O];193.0763:[C]([C])([C])c1c([C])c([c]c(c1[C]=O)[O])[O] 208.109944372 CNP0278112 C12H16O3 134.0812:[C9H10O]+;135.0891:[C9H10O]+H+;140.0489:[C7H7O3]+H+;141.0586:[C7H7O3+H]+H+;153.0666:[C8H7O3+H]+H+;153.1013:[C9H10O2+2H]+H+;154.0747:[C8H8O3+H]+H+;166.0657:[C9H8O3+H]+H+;167.0597:[C9H8O3+2H]+H+;168.0678:[C9H10O3+H]+H+;169.0753:[C9H10O3+2H]+H+;193.0763:[C11H13O3]+ UHFFFAOYSA FJQJNRSBMDNOON 563.6823211983375 134.0812_102.4;135.0891_112.4;140.0489_524.5;141.0586_142.4;153.0666_107.4;153.1013_374.6;154.0747_129.9;166.0657_109.9;167.0597_274.7;168.0678_274.7;169.0753_874.1;193.0763_524.5 12 40 622 622_CNP0278112 0.8495172595766199 0.6838395944681491 InChI=1S/C12H16O3/c1-15-11-7-4-6-10(9-11)5-2-3-8-12(13)14/h4,6-7,9H,2-3,5,8H2,1H3,(H,13,14) 348.0;1584.0;1324.0;1224.0;808.0;360.0;908.0;1684.0;1224.0;1584.0;448.0;1684.0 2 91.0546:[c]1[c][c][c][c]c1[C];115.0545:[C][C][C]c1[c][c][c][c][c]1;134.0812:[C]([C])c1[c][c][c]c([c]1)O[C];135.0891:[C]([C])c1[c][c][c]c([c]1)O[C];153.0666:[C]([C][C][c][c][c][O])[C]C(=O)[O];153.1013:[C]([C][C]c([c][c])[c])[C]C(=O)[O];154.0747:[C]([C][C][c][c][c][O])[C]C(=O)[O];166.0657:[C]([C][C]c([c])[c][c][O])[C]C(=O)[O];167.0597:[C]([C][C]c([c])[c][c][O])[C]C(=O)[O];168.0678:[C]([C][C][c][c][c]O[C])[C]C(=O)[O];169.0753:[C]([C][C][c][c][c]O[C])[C]C(=O)[O];193.0763:[C]([C][C]c1[c][c][c]c([c]1)[O])[C]C(=O)[O] 208.109944372 CNP0184870 C12H16O3 91.0546:[C7H5+H]+H+;115.0545:[C9H9-2H]+;134.0812:[C9H11O-H]+;135.0891:[C9H11O]+;153.0666:[C8H10O3-H]+;153.1013:[C9H12O2]+H+;154.0747:[C8H10O3]+;166.0657:[C9H11O3-H]+;167.0597:[C9H11O3]+;168.0678:[C9H13O3-H]+;169.0753:[C9H13O3]+;193.0763:[C11H13O3]+ UHFFFAOYSA VGEQZPKAGFDVHW 560.6678943359262 91.0546_99.9;115.0545_999.0;134.0812_102.4;135.0891_112.4;153.0666_107.4;153.1013_374.6;154.0747_129.9;166.0657_109.9;167.0597_274.7;168.0678_274.7;169.0753_874.1;193.0763_524.5 12 40 622 622_CNP0184870 0.8963276639747522 0.6809939811824304 InChI=1S/C12H16O3/c13-9-4-1-5-10-11(9)8-3-2-6-12(14,7-8)15-10/h8,14H,1-7H2 696.0;796.0;1492.0;796.0;1056.0;1056.0;1392.0;1492.0;1656.0;1392.0;696.0;1392.0;696.0 2 134.0812:[C]1[C][C][C]2[C][C]1[C]=C([C])O2;135.0891:[C]1[C][C][C]2[C][C]1[C]=C([C])O2;140.0489:[C]([C])C(=[C]C([C])=O)O[C][O];141.0586:[C]([C])C(=[C]C([C])=O)O[C][O];142.0645:[C]([C][C][C]O[C]([C])[O])[C]=O;153.0666:[C]1([C])[C]C([C])([O])O[C]=C1[C]=O;153.1013:[C]1[C][C]C2([C][C]1[C]=C([C])O2)[O];154.0747:[C]1[C][C]C(=[C]C1=O)O[C]([C])[O];166.0657:[C]1[C][C]C2=C([C][C][C]([O])O2)C1=O;167.0597:[C]1[C][C]C2=C([C][C][C]([O])O2)C1=O;168.0678:[C]1[C][C]C2=C([C][C][C]([O])O2)C1=O;169.0753:[C]([C])C(=[C]C([C])=O)O[C]([C][C])[O];193.0763:[C]1[C][C]C2=C([C]([C])[C]C([C])([O])O2)C1=O 208.109944372 CNP0231955 C12H16O3 134.0812:[C9H10O]+;135.0891:[C9H10O]+H+;140.0489:[C7H7O3]+H+;141.0586:[C7H7O3+H]+H+;142.0645:[C7H9O3]+H+;153.0666:[C8H8O3]+H+;153.1013:[C9H12O2]+H+;154.0747:[C8H9O3]+H+;166.0657:[C9H10O3]+;167.0597:[C9H10O3]+H+;168.0678:[C9H10O3+H]+H+;169.0753:[C9H11O3+H]+H+;193.0763:[C11H14O3-H]+ UHFFFAOYSA ZPAFPTCWXXUNSP 558.3348267248892 134.0812_102.4;135.0891_112.4;140.0489_524.5;141.0586_142.4;142.0645_107.4;153.0666_107.4;153.1013_374.6;154.0747_129.9;166.0657_109.9;167.0597_274.7;168.0678_274.7;169.0753_874.1;193.0763_524.5 13 40 622 622_CNP0231955 0.819889965571931 0.6531269571116436 InChI=1S/C12H16O3/c1-7-8(2)12(15-5)10(6-13)9(3)11(7)14-4/h6H,1-5H3 1572.0;1672.0;1772.0;1684.0;348.0;1584.0;1584.0;1572.0;1672.0;1772.0;1324.0;1572.0;1224.0;1572.0 2 91.0546:c([C])([c][C])[c][c][C];134.0812:[c]([C])c([C])[c]c([C]=O)[c][C];135.0891:c([C])(c([C])[c]O[C])[c][c][C];140.0489:c([C]=O)([c][c]O[C])[c]O[C];141.0586:c([C]=O)([c][c]O[C])[c]O[C];142.0645:c([C]=O)([c][c]O[C])[c]O[C];153.0666:c([C])(c([C]=O)[c]O[C])[c]O[C];153.1013:c([C])([c]c([c][C])O[C])[c]O[C];154.0747:c([C])(c([C]=O)[c]O[C])[c]O[C];166.0657:c([C])(c([C]=O)[c]O[C])c([c])O[C];167.0597:c([C])(c([C]=O)[c]O[C])c([c])O[C];168.0678:c([C])(c([C]=O)[c]O[C])c([c])O[C];169.0753:c([C])(c([C]=O)[c]O[C])c([c])O[C];193.0763:c1([C])[c]c(c([C])c([C]=O)c1O[C])O[C] 208.109944372 CNP0362023 C12H16O3 91.0546:[C7H8-H]+;134.0812:[C9H9O]+H+;135.0891:[C9H11O]+;140.0489:[C7H7O3]+H+;141.0586:[C7H7O3+H]+H+;142.0645:[C7H7O3+2H]+H+;153.0666:[C8H10O3-H]+;153.1013:[C9H12O2]+H+;154.0747:[C8H10O3]+;166.0657:[C9H10O3]+;167.0597:[C9H10O3]+H+;168.0678:[C9H10O3+H]+H+;169.0753:[C9H10O3+2H]+H+;193.0763:[C11H13O3]+ UHFFFAOYSA OZPXKDPPORMRFL 535.4871504078603 91.0546_99.9;134.0812_102.4;135.0891_112.4;140.0489_524.5;141.0586_142.4;142.0645_107.4;153.0666_107.4;153.1013_374.6;154.0747_129.9;166.0657_109.9;167.0597_274.7;168.0678_274.7;169.0753_874.1;193.0763_524.5 14 40 622 622_CNP0362023 0.80508278782722 0.6427087697165431 InChI=1S/C12H16O3/c1-5-10(13-2)9-6-7-11(14-3)12(8-9)15-4/h5-8,10H,1H2,2-4H3 1684.0;708.0;808.0;908.0;1584.0;360.0;1772.0;1224.0;1672.0;708.0;1584.0 2 91.0546:[C](=[C])[C]c([c][c])[c];134.0812:[C](=[C])[C]c([c][c])[c][c]O[C];135.0891:[C](=[C])[C]c([c][c])[c][c]O[C];153.0666:[c]([c]c([c]O[C])O[C])[C]O[C];153.1013:[C](=[C])[C](c([c])[c][c]O[C])O[C];154.0747:[c]([c]c([c]O[C])O[C])[C]O[C];166.0657:[c]1[c]c([c]c(c1O[C])O[C])[C][O];167.0597:[c]1[c]c([c]c(c1O[C])O[C])[C][O];168.0678:[c]1[c]c([c]c(c1O[C])O[C])[C][O];169.0753:[c]1[c]c([c]c(c1O[C])O[C])[C][O];193.0763:[C](=[C])[C](c1[c][c]c(c([c]1)O[C])O[C])[O] 208.109944372 CNP0177270 C12H16O3 91.0546:[C7H6]+H+;134.0812:[C9H9O]+H+;135.0891:[C9H9O+H]+H+;153.0666:[C8H11O3-2H]+;153.1013:[C9H12O2]+H+;154.0747:[C8H11O3-H]+;166.0657:[C9H10O3]+;167.0597:[C9H10O3]+H+;168.0678:[C9H10O3+H]+H+;169.0753:[C9H10O3+2H]+H+;193.0763:[C11H13O3]+ UHFFFAOYSA DARGUPSDBIBHDD 526.9454642626599 91.0546_99.9;134.0812_102.4;135.0891_112.4;153.0666_107.4;153.1013_374.6;154.0747_129.9;166.0657_109.9;167.0597_274.7;168.0678_274.7;169.0753_874.1;193.0763_524.5 11 40 622 622_CNP0177270 0.8269979436141357 0.6394738618560205 InChI=1S/C12H16O3/c1-12(2,3)7-9-6-8(11(14)15)4-5-10(9)13/h4-6,13H,7H2,1-3H3,(H,14,15) 1584.0;1572.0;1572.0;1672.0;1672.0;348.0;1324.0;1772.0;448.0;1224.0;1684.0;1672.0 2 114.0924:[c]([C]C([C])([C])[C])[c][O];134.0812:[c]([c][c][C]C([C])([C])[C])[C]=O;135.0891:[c]([c][c][C]C([C])([C])[C])[C]=O;140.0489:[c]([c]c([C])c([c])[O])C(=O)[O];141.0586:[c]([c]c([C])c([c])[O])C(=O)[O];153.0666:[c]1[c]c([c]c([C])c1[O])C(=O)[O];153.1013:[c]([c][c][C]C([C])([C])[C])C(=O)[O];166.0657:[c]([c]c([C][C]([C])[C])[c][O])C(=O)[O];167.0597:[c]([c]c([C][C]([C])[C])[c][O])C(=O)[O];168.0678:[c]([c]c([C][C]([C])[C])[c][O])C(=O)[O];169.0753:[c]([c]c([C][C]([C])[C])[c][O])C(=O)[O];193.0763:[c]1[c]c([c]c([C][C]([C])[C])c1[O])C(=O)[O] 208.109944372 CNP0081555 C12H16O3 114.0924:[C7H12O+H]+H+;134.0812:[C9H11O-H]+;135.0891:[C9H11O]+;140.0489:[C7H6O3+H]+H+;141.0586:[C7H6O3+2H]+H+;153.0666:[C8H7O3+H]+H+;153.1013:[C9H13O2]+;166.0657:[C9H11O3-H]+;167.0597:[C9H11O3]+;168.0678:[C9H11O3]+H+;169.0753:[C9H11O3+H]+H+;193.0763:[C11H13O3]+ UHFFFAOYSA PZYGTLTUCDNZNO 524.2932209687621 114.0924_187.3;134.0812_102.4;135.0891_112.4;140.0489_524.5;141.0586_142.4;153.0666_107.4;153.1013_374.6;166.0657_109.9;167.0597_274.7;168.0678_274.7;169.0753_874.1;193.0763_524.5 12 40 622 622_CNP0081555 0.8126548725830204 0.6354373267225625 InChI=1S/C12H16O3/c1-11-5-3-8(13)7-9(11)12(2,15)6-4-10(11)14/h7,15H,3-6H2,1-2H3 1056.0;1144.0;1244.0;1492.0;1539.0;348.0;1592.0;1392.0;696.0;1392.0;1044.0;1056.0 2 91.0546:[C]1[C][C][C]=[C][C]1[C];114.0924:[C]([C])[C]([C])C([C][C])=O;134.0812:[C]1[C]C([C]([C])C(=[C])[C]1[C])=O;135.0891:[C]1[C]C([C]([C])C(=[C])[C]1[C])=O;153.0666:[C]([C][C]=O)C([C])([C]=[C][C]=O)[O];153.1013:[C]1[C]C([C]([C])C(=[C])C1([C])[O])=O;154.0747:[C]([C][C]=O)C([C])([C]=[C][C]=O)[O];166.0657:[C]1[C]C([C]C(=[C][C]=O)C1([C])[O])=O;167.0597:[C]1[C]C([C]C(=[C][C]=O)C1([C])[O])=O;168.0678:[C]1[C]C([C]C(=[C][C]=O)C1([C])[O])=O;169.0753:[C]([C][C]=O)C([C])([C]=[C]C([C])=O)[O];193.0763:[C]1[C]C([C]=C2[C]1C([C][C]C2([C])[O])=O)=O 208.109944372 CNP0263376 C12H16O3 91.0546:[C7H8-H]+;114.0924:[C7H11O+2H]+H+;134.0812:[C9H10O]+;135.0891:[C9H10O]+H+;153.0666:[C8H9O3]+;153.1013:[C9H12O2]+H+;154.0747:[C8H9O3]+H+;166.0657:[C9H9O3]+H+;167.0597:[C9H9O3+H]+H+;168.0678:[C9H9O3+2H]+H+;169.0753:[C9H11O3+H]+H+;193.0763:[C11H13O3]+ UHFFFAOYSA OQEKJZFTTUNKRZ 520.9837377624715 91.0546_99.9;114.0924_187.3;134.0812_102.4;135.0891_112.4;153.0666_107.4;153.1013_374.6;154.0747_129.9;166.0657_109.9;167.0597_274.7;168.0678_274.7;169.0753_874.1;193.0763_524.5 12 40 622 622_CNP0263376 0.8275524072740807 0.6294797690548742 InChI=1S/C12H16O3/c1-8-6-11(14)7-10(12(8)15-3)5-4-9(2)13/h6-7,14H,4-5H2,1-3H3 808.0;1324.0;1224.0;1224.0;348.0;1572.0;448.0;1572.0;708.0;1572.0 2 134.0812:c1([C])[c][c][c]c([C])c1O[C];135.0891:c1([C])[c][c][c]c([C])c1O[C];153.0666:[C]([C][C]=O)c([c][c][O])[c]O[C];153.1013:c1([C])[c]c([c]c([C])c1O[C])[O];154.0747:[C]([C][C]=O)c([c][c][O])[c]O[C];166.0657:[C]([C][C]=O)c([c]c([c])[O])[c]O[C];167.0597:[C]([C]C([C])=O)c([c][c][O])[c]O[C];168.0678:[C]([C]C([C])=O)c([c][c][O])[c]O[C];169.0753:[C]([C]C([C])=O)c([c][c][O])[c]O[C];193.0763:[C]([C]C([C])=O)c1[c]c([c][c]c1O[C])[O] 208.109944372 CNP0062809 C12H16O3 134.0812:[C9H9O]+H+;135.0891:[C9H9O+H]+H+;153.0666:[C8H9O3]+;153.1013:[C9H11O2+H]+H+;154.0747:[C8H9O3]+H+;166.0657:[C9H10O3]+;167.0597:[C9H12O3-H]+;168.0678:[C9H12O3]+;169.0753:[C9H12O3]+H+;193.0763:[C11H13O3]+ UHFFFAOYSA XJZLTDROZZMTHP 516.0992424218274 134.0812_102.4;135.0891_112.4;153.0666_107.4;153.1013_374.6;154.0747_129.9;166.0657_109.9;167.0597_274.7;168.0678_274.7;169.0753_874.1;193.0763_524.5 10 40 622 622_CNP0062809 0.8283124998827754 0.6287612768526635 InChI=1S/C12H16O3/c1-3-10(13)6-4-9-5-7-11(14)12(8-9)15-2/h5,7-8,14H,3-4,6H2,1-2H3 808.0;908.0;1572.0;1672.0;348.0;1572.0;448.0;1572.0;808.0;708.0 2 134.0812:[C][C]c1[c][c][c]c([c]1)O[C];135.0891:[C][C]c1[c][c][c]c([c]1)O[C];153.0666:[C]([C][c][c]c([c][O])O[C])[C]=O;153.1013:[C][C]c1[c][c]c(c([c]1)O[C])[O];154.0747:[C]([C][c][c]c([c][O])O[C])[C]=O;166.0657:[C]([C]c1[c][c]c(c([c]1)[O])[O])[C]=O;167.0597:[C]([C]c1[c][c]c(c([c]1)[O])[O])[C]=O;168.0678:[C]([C][c][c]c([c][O])O[C])C([C])=O;169.0753:[C]([C][c][c]c([c][O])O[C])C([C])=O;193.0763:[C]([C]c1[c][c]c(c([c]1)O[C])[O])C([C])=O 208.109944372 CNP0158112 C12H16O3 134.0812:[C9H9O]+H+;135.0891:[C9H9O+H]+H+;153.0666:[C8H9O3]+;153.1013:[C9H11O2+H]+H+;154.0747:[C8H9O3]+H+;166.0657:[C9H8O3+H]+H+;167.0597:[C9H8O3+2H]+H+;168.0678:[C9H11O3]+H+;169.0753:[C9H11O3+H]+H+;193.0763:[C11H13O3]+ UHFFFAOYSA MDOAFJBLZREPFB 515.5101634720722 134.0812_102.4;135.0891_112.4;153.0666_107.4;153.1013_374.6;154.0747_129.9;166.0657_109.9;167.0597_274.7;168.0678_274.7;169.0753_874.1;193.0763_524.5 10 40 622 622_CNP0158112 0.8744939469612526 0.6224039292960896 InChI=1S/C12H16O3/c1-6-4-9-7(2)11(13)8(3)12(14)10(9)5-15-6/h6,13-14H,4-5H2,1-3H3 1256.0;708.0;808.0;1572.0;348.0;1156.0;1224.0;1256.0;708.0;1156.0 2 134.0812:c1([C])c([C])[c]c(c([C])[c]1)[O];135.0891:c1([C])c([C])[c]c(c([C])[c]1)[O];153.0666:c1([C])c([c][c]c([C][O])c1[O])[O];153.1013:[C]1([C])[C][c]c([C]O1)c([c][C])[O];154.0747:c1([C])c([c][c]c([C][O])c1[O])[O];166.0657:c1([C])[c]c([C][O])c(c([C])c1[O])[O];167.0597:c1([C])[c]c([C][O])c(c([C])c1[O])[O];168.0678:c1([C])[c]c([C][O])c(c([C])c1[O])[O];169.0753:[C]([C])([C])O[C][c]c(c([C])[c][O])[O];193.0763:[C]1[C]c2c([C])c(c([C])c(c2[C]O1)[O])[O] 208.109944372 CNP0215174 C12H16O3 134.0812:[C9H8O+H]+H+;135.0891:[C9H8O+2H]+H+;153.0666:[C8H7O3+H]+H+;153.1013:[C9H12O2]+H+;154.0747:[C8H7O3+2H]+H+;166.0657:[C9H10O3]+;167.0597:[C9H10O3]+H+;168.0678:[C9H10O3+H]+H+;169.0753:[C9H13O3]+;193.0763:[C11H13O3]+ UHFFFAOYSA ZXRZTYYXLVSFMP 510.2978875276264 134.0812_102.4;135.0891_112.4;153.0666_107.4;153.1013_374.6;154.0747_129.9;166.0657_109.9;167.0597_274.7;168.0678_274.7;169.0753_874.1;193.0763_524.5 10 40 622 622_CNP0215174 0.8181881348784256 0.6224039292960896 InChI=1S/C12H16O3/c1-7-4-9-8(2)11(13)5-12(14-3)10(9)6-15-7/h5,7,13H,4,6H2,1-3H3 1256.0;708.0;808.0;1572.0;348.0;1156.0;1224.0;1256.0;708.0;1156.0 2 134.0812:c1([C])c([C])[c]c([c][c]1)O[C];135.0891:c1([C])c([C])[c]c([c][c]1)O[C];153.0666:[c]1[c]c([c]c(c1[C][O])O[C])[O];153.1013:[C]1([C])[C][c]c([C]O1)c([c])O[C];154.0747:[c]1[c]c([c]c(c1[C][O])O[C])[O];166.0657:c1([C])[c]c([C][O])c([c]c1[O])O[C];167.0597:c1([C])[c]c([C][O])c([c]c1[O])O[C];168.0678:c1([C])[c]c([C][O])c([c]c1[O])O[C];169.0753:[C]([C])([C])O[C][c]c([c][c][O])O[C];193.0763:[C]1[C]c2c([C])c([c]c(c2[C]O1)O[C])[O] 208.109944372 CNP0245919 C12H16O3 134.0812:[C9H8O+H]+H+;135.0891:[C9H8O+2H]+H+;153.0666:[C8H7O3+H]+H+;153.1013:[C9H12O2]+H+;154.0747:[C8H7O3+2H]+H+;166.0657:[C9H10O3]+;167.0597:[C9H10O3]+H+;168.0678:[C9H10O3+H]+H+;169.0753:[C9H13O3]+;193.0763:[C11H13O3]+ UHFFFAOYSA WEOOJHUZRJSUAQ 510.2978875276264 134.0812_102.4;135.0891_112.4;153.0666_107.4;153.1013_374.6;154.0747_129.9;166.0657_109.9;167.0597_274.7;168.0678_274.7;169.0753_874.1;193.0763_524.5 10 40 622 622_CNP0245919 0.8223162755442822 0.6140288918127018 InChI=1S/C12H16O3/c1-7-4-10-8(5-9(7)13)6-11(15-10)12(2,3)14/h4-5,11,13-14H,6H2,1-3H3 1168.0;1324.0;1224.0;1224.0;1268.0;348.0;2396.0;1572.0;1224.0;1572.0;908.0;1572.0 2 91.0546:c1([C])[c][c][c][c][c]1;114.0924:[c]([c])[C][C]C([C])([C])[O];134.0812:c1([C])[c]c2c([c][c]1)[C][C]O2;135.0891:c1([C])[c][c]c([c]c1[O])[C][C];153.0666:c1([c][c][O])[C][C]([C]([C])[O])O[c]1;153.1013:c1([c])[C][C](C([C])([C])[O])Oc1[c];154.0747:c1([c][c][O])[C][C]([C]([C])[O])O[c]1;166.0657:c1([c][c][O])[C][C]([C]([C])[O])Oc1[c];167.0597:c1([c][c][O])[C][C](C([C])([C])[O])O[c]1;168.0678:c1([c][c][O])[C][C](C([C])([C])[O])O[c]1;169.0753:c1([c][c][O])[C][C](C([C])([C])[O])O[c]1;193.0763:[c]1[c]c2c([c]c1[O])[C][C](C([C])([C])[O])O2 208.109944372 CNP0152133 C12H16O3 91.0546:[C7H4+2H]+H+;114.0924:[C7H11O+2H]+H+;134.0812:[C9H7O+2H]+H+;135.0891:[C9H9O+H]+H+;153.0666:[C8H9O3]+;153.1013:[C9H12O2]+H+;154.0747:[C8H9O3]+H+;166.0657:[C9H10O3]+;167.0597:[C9H12O3-H]+;168.0678:[C9H12O3]+;169.0753:[C9H12O3]+H+;193.0763:[C11H13O3]+ UHFFFAOYSA QIFZQSKMBSFFET 503.4313435767055 91.0546_99.9;114.0924_187.3;134.0812_102.4;135.0891_112.4;153.0666_107.4;153.1013_374.6;154.0747_129.9;166.0657_109.9;167.0597_274.7;168.0678_274.7;169.0753_874.1;193.0763_524.5 12 40 622 622_CNP0152133 0.8104987676083336 0.6133544114845838 InChI=1S/C12H16O3/c1-5-10(13)9-6-7-11(14-3)8(2)12(9)15-4/h6-7H,5H2,1-4H3 1684.0;896.0;1572.0;1672.0;348.0;1572.0;448.0;1572.0;796.0;1584.0 2 134.0812:[C]([C])C(c([c][c])[c][c][C])=O;135.0891:[C]([C])C(c([c][c])[c][c][C])=O;153.0666:[c]([c]c([C]=O)[c]O[C])[c]O[C];153.1013:[c]1[c][c]c(c([C])c1O[C])O[C];154.0747:c([C])([c]O[C])c([c][C]=O)O[C];166.0657:[c]1[c]c([C]=O)c([c]c1O[C])O[C];167.0597:[c]1[c]c([C]=O)c([c]c1O[C])O[C];168.0678:c([C])([c]O[C])c([c]C([C])=O)O[C];169.0753:c([C])([c]O[C])c([c]C([C])=O)O[C];193.0763:[c]1[c]c(C([C])=O)c(c([C])c1O[C])O[C] 208.109944372 CNP0076690 C12H16O3 134.0812:[C9H9O]+H+;135.0891:[C9H9O+H]+H+;153.0666:[C8H8O3]+H+;153.1013:[C9H11O2+H]+H+;154.0747:[C8H9O3]+H+;166.0657:[C9H8O3+H]+H+;167.0597:[C9H8O3+2H]+H+;168.0678:[C9H11O3]+H+;169.0753:[C9H11O3+H]+H+;193.0763:[C11H13O3]+ UHFFFAOYSA AEDLWPLURGCFTR 502.8783491780249 134.0812_102.4;135.0891_112.4;153.0666_107.4;153.1013_374.6;154.0747_129.9;166.0657_109.9;167.0597_274.7;168.0678_274.7;169.0753_874.1;193.0763_524.5 10 40 622 622_CNP0076690 0.81557593023359 0.6044974748335695 InChI=1S/C12H16O3/c1-8(2)9-5-11(14-3)10(7-13)12(6-9)15-4/h5-8H,1-4H3 1584.0;448.0;1684.0;1224.0;348.0;1224.0;1324.0;908.0;1224.0;1224.0;348.0;1584.0 2 91.0546:[C]([C])([C])c([c])[c][c];134.0812:[C]([C])([C])c([c])[c][c][c][C]=O;135.0891:[C]([C])([C])c([c][c])[c][c]O[C];140.0489:c([C]=O)(c([c])O[C])[c]O[C];141.0586:c([C]=O)(c([c])O[C])[c]O[C];142.0645:c([C]=O)(c([c])O[C])[c]O[C];153.0666:[c]1[c]c(c([C]=O)c([c]1)O[C])[O];153.1013:[C]([C])([C])[c][c]c([c][C]=O)O[C];154.0747:c([C]=O)(c([c])O[C])c([c])O[C];166.0657:[c]1[c]c(c([C]=O)c([c]1)O[C])O[C];167.0597:[c]1[c]c(c([C]=O)c([c]1)O[C])O[C];193.0763:[C]([C])c1[c]c(c([C]=O)c([c]1)O[C])O[C] 208.109944372 CNP0319120 C12H16O3 91.0546:[C7H8-H]+;134.0812:[C9H9O]+H+;135.0891:[C9H11O]+;140.0489:[C7H8O3]+;141.0586:[C7H8O3]+H+;142.0645:[C7H8O3+H]+H+;153.0666:[C8H6O3+2H]+H+;153.1013:[C9H12O2]+H+;154.0747:[C8H9O3]+H+;166.0657:[C9H9O3]+H+;167.0597:[C9H9O3+H]+H+;193.0763:[C11H13O3]+ UHFFFAOYSA JPAGXQONFKYUJT 495.6167046892278 91.0546_99.9;134.0812_102.4;135.0891_112.4;140.0489_524.5;141.0586_142.4;142.0645_107.4;153.0666_107.4;153.1013_374.6;154.0747_129.9;166.0657_109.9;167.0597_274.7;193.0763_524.5 12 40 622 622_CNP0319120 0.823496068875721 0.5995282080547918 InChI=1S/C12H16O3/c1-3-15-8-4-5-10-6-7-11(13)12(9-10)14-2/h4-7,9,13H,3,8H2,1-2H3 920.0;920.0;1572.0;1672.0;1584.0;348.0;1584.0;1224.0;1584.0;820.0;820.0 2 91.0546:[C](=[C][C])c([c][c])[c];134.0812:[C](=[C][C])c1[c][c]c([c][c]1)[O];135.0891:[C](=[C][C])c1[c][c]c([c][c]1)[O];153.0666:[C](=[C][C][O])[c][c]c([c][O])O[C];153.1013:[C]([C])O[C][C]=[C][c][c][c]O[C];154.0747:[C](=[C][C][O])[c][c]c([c][O])O[C];166.0657:[C](=[C][C][O])c1[c][c]c(c([c]1)[O])[O];167.0597:[C](=[C][C][O])c1[c][c]c(c([c]1)[O])[O];168.0678:[C](=[C][C]O[C])[c][c]c([c][O])O[C];169.0753:[C](=[C][C]O[C])[c][c]c([c][O])O[C];193.0763:[C](=[C][C]O[C])c1[c][c]c(c([c]1)O[C])[O] 208.109944372 CNP0100720 C12H16O3 91.0546:[C7H7]+;134.0812:[C9H8O+H]+H+;135.0891:[C9H8O+2H]+H+;153.0666:[C8H9O3]+;153.1013:[C9H13O2]+;154.0747:[C8H9O3]+H+;166.0657:[C9H8O3+H]+H+;167.0597:[C9H8O3+2H]+H+;168.0678:[C9H11O3]+H+;169.0753:[C9H11O3+H]+H+;193.0763:[C11H13O3]+ UHFFFAOYSA FXTHXNMWVSIYKM 491.54249143250985 91.0546_99.9;134.0812_102.4;135.0891_112.4;153.0666_107.4;153.1013_374.6;154.0747_129.9;166.0657_109.9;167.0597_274.7;168.0678_274.7;169.0753_874.1;193.0763_524.5 11 40 622 622_CNP0100720 0.8118952223589937 0.5884500487505553 InChI=1S/C12H16O3/c1-9(14)4-2-5-10-6-3-7-12(15)11(10)8-13/h2-3,5-7,9,13-15H,4,8H2,1H3 1324.0;1572.0;1324.0;1224.0;1572.0;348.0;1672.0;1224.0;1572.0;908.0;1672.0 2 91.0546:[C][C]=[C][c][c][c][c];134.0812:[C](=[C])c1[c][c][c]c(c1[C])[O];135.0891:[C]([C]=[C][c][c][c][c])[C]([C])[O];153.0666:[C]([C]=[C][c]c([C][O])[c][O])[C][O];153.1013:[C]([C]=[C]c([c])[c][C][O])[C]([C])[O];154.0747:[C]([C]=[C][c]c([C][O])[c][O])[C][O];166.0657:[C]([C]=[C]c([c])c([C][O])[c][O])[C][O];167.0597:[C]([C]=[C]c([c])c([C][O])[c][O])[C][O];168.0678:[C]([C]=[C][c]c([C][O])[c][O])[C]([C])[O];169.0753:[C]([C]=[C][c]c([C][O])[c][O])[C]([C])[O];193.0763:[C]([C]=[C]c1[c][c][c]c(c1[C][O])[O])[C][O] 208.109944372 CNP0354162 C12H16O3 91.0546:[C7H7]+;134.0812:[C9H7O+2H]+H+;135.0891:[C9H12O-H]+;153.0666:[C8H10O3-H]+;153.1013:[C9H13O2]+;154.0747:[C8H10O3]+;166.0657:[C9H11O3-H]+;167.0597:[C9H11O3]+;168.0678:[C9H13O3-H]+;169.0753:[C9H13O3]+;193.0763:[C11H13O3]+ UHFFFAOYSA HCGXNPIBSQYRLJ 482.4597060827453 91.0546_99.9;134.0812_102.4;135.0891_112.4;153.0666_107.4;153.1013_374.6;154.0747_129.9;166.0657_109.9;167.0597_274.7;168.0678_274.7;169.0753_874.1;193.0763_524.5 11 40 622 622_CNP0354162 0.7652875686001435 0.5870684634161847 InChI=1S/C12H16O3/c1-9(13)7-12(2)5-3-11(15-12)10-4-6-14-8-10/h4,6,8,11H,3,5,7H2,1-2H3 1068.0;1144.0;1244.0;1803.0;348.0;808.0;448.0;1044.0;1168.0 2 114.0924:[C]([C])[C]([C])[C]C([C])=O;134.0812:[C]([C][C]c1[c][c]o[c]1)[C][C];135.0891:[C]([C][C]c1[c][c]o[c]1)[C][C];153.1013:[C]1[C][C](c2[c][c]o[c]2)O[C]1[C];166.0657:[c]1[c]c([c]o1)[C]O[C]([C])[C][C]=O;167.0597:[c]1[c]c([c]o1)[C]O[C]([C])[C][C]=O;168.0678:[c]1[c]c([c]o1)[C]O[C]([C])[C][C]=O;169.0753:[C]1[C][C]([c][c]o)OC1([C])[C][C]=O;193.0763:[C]1[C][C](c2[c][c]o[c]2)OC1([C])[C][C]=O 208.109944372 CNP0102888 C12H16O3 114.0924:[C7H12O+H]+H+;134.0812:[C9H11O-H]+;135.0891:[C9H11O]+;153.1013:[C9H11O2+H]+H+;166.0657:[C9H9O3]+H+;167.0597:[C9H9O3+H]+H+;168.0678:[C9H9O3+2H]+H+;169.0753:[C9H11O3+H]+H+;193.0763:[C11H13O3]+ UHFFFAOYSA YKWSUSNJLLZKDK 481.3269688933034 114.0924_187.3;134.0812_102.4;135.0891_112.4;153.1013_374.6;166.0657_109.9;167.0597_274.7;168.0678_274.7;169.0753_874.1;193.0763_524.5 9 40 622 622_CNP0102888 0.734956562877506 0.5786873000588871 InChI=1S/C12H16O3/c1-13-7-6-10-2-4-11(5-3-10)14-8-12-9-15-12/h2-5,12H,6-9H2,1H3 360.0;1584.0;1584.0;708.0;1684.0;360.0;460.0;460.0;1684.0 2 91.0546:[c]1[c]c([c][c][c]1)[C];134.0812:[c]1[c]c([c][c][c]1)[C][C]O[C];135.0891:[c]1[c]c([c][c][c]1)[C][C]O[C];153.1013:[c]1[c]c([c][c]c1[O])[C][C]O[C];166.0657:[c]([c][c][C][C][O])[c]O[C][C]1[C]O1;167.0597:[c]([c][c][C][C][O])[c]O[C][C]1[C]O1;168.0678:[c]([c][c][C][C][O])[c]O[C][C]1[C]O1;169.0753:[c]([c][c][C][C][O])[c]O[C][C]1[C]O1;193.0763:[c]1[c]c([c][c]c1O[C][C]2[C]O2)[C][C][O] 208.109944372 CNP0125478 C12H16O3 91.0546:[C7H6]+H+;134.0812:[C9H11O-H]+;135.0891:[C9H11O]+;153.1013:[C9H11O2+H]+H+;166.0657:[C9H11O3-H]+;167.0597:[C9H11O3]+;168.0678:[C9H11O3]+H+;169.0753:[C9H11O3+H]+H+;193.0763:[C11H13O3]+ UHFFFAOYSA UEOWFGJMGUIGHC 474.4554024475551 91.0546_99.9;134.0812_102.4;135.0891_112.4;153.1013_374.6;166.0657_109.9;167.0597_274.7;168.0678_274.7;169.0753_874.1;193.0763_524.5 9 40 622 622_CNP0125478 0.7676815539277241 0.578110886991482 InChI=1S/C12H16O3/c1-9(13)8-12(15)7-4-10-2-5-11(14)6-3-10/h2-3,5-6,12,14-15H,4,7-8H2,1H3 908.0;1572.0;1572.0;808.0;1672.0;348.0;2167.0;448.0;1672.0;808.0 2 91.0546:[c]1[c]c([c][c][c]1)[C];114.0924:[C]([C][c])[C]([C][C][C])[O];134.0812:[c]1[c]c([c][c][c]1)[C][C][C][O];135.0891:[c]1[c]c([c][c][c]1)[C][C][C][O];153.1013:[c]1[c]c([c][c]c1[O])[C][C][C][O];166.0657:[c]([c][c][C][C][C]([C][C]=O)[O])[c][O];167.0597:[c]([c][c][C][C][C]([C][C]=O)[O])[c][O];168.0678:[c]([c][c][C][C][C]([C][C]=O)[O])[c][O];169.0753:[c]([c][c][C][C][C]([C][C]=O)[O])[c][O];193.0763:[c]1[c]c([c][c]c1[O])[C][C][C]([C][C]=O)[O] 208.109944372 CNP0091337 C12H16O3 91.0546:[C7H5+H]+H+;114.0924:[C7H11O+2H]+H+;134.0812:[C9H8O+H]+H+;135.0891:[C9H8O+2H]+H+;153.1013:[C9H11O2+H]+H+;166.0657:[C9H11O3-H]+;167.0597:[C9H11O3]+;168.0678:[C9H11O3]+H+;169.0753:[C9H11O3+H]+H+;193.0763:[C11H13O3]+ UHFFFAOYSA UQCZHQXVWIAYFM 473.9828116479231 91.0546_99.9;114.0924_187.3;134.0812_102.4;135.0891_112.4;153.1013_374.6;166.0657_109.9;167.0597_274.7;168.0678_274.7;169.0753_874.1;193.0763_524.5 10 40 622 622_CNP0091337 0.801274865350399 0.5608624060767649 InChI=1S/C12H16O3/c1-9(13)4-3-5-10-6-7-11(14)12(8-10)15-2/h6-8,14H,3-5H2,1-2H3 808.0;1572.0;1572.0;1672.0;1772.0;348.0;448.0;708.0;1672.0 2 91.0546:[C][C][C]c([c][c])[c];134.0812:[C]([C])c1[c][c][c]c([c]1)O[C];135.0891:[C]([C])c1[c][c][c]c([c]1)O[C];153.1013:[C]([C])c1[c][c]c(c([c]1)O[C])[O];166.0657:[C]([C][C][c][c]c([c][O])O[C])[C]=O;167.0597:[C]([C][C][c][c]c([c][O])O[C])[C]=O;168.0678:[C]([C][C][c][c]c([c][O])O[C])[C]=O;169.0753:[C]([C][C][c][c]c([c][O])O[C])[C]=O;193.0763:[C]([C][C]c1[c][c]c(c([c]1)O[C])[O])[C]=O 208.109944372 CNP0313182 C12H16O3 91.0546:[C7H9-2H]+;134.0812:[C9H9O]+H+;135.0891:[C9H9O+H]+H+;153.1013:[C9H11O2+H]+H+;166.0657:[C9H11O3-H]+;167.0597:[C9H11O3]+;168.0678:[C9H11O3]+H+;169.0753:[C9H11O3+H]+H+;193.0763:[C11H13O3]+ UHFFFAOYSA GSNZRKKZTDECQE 459.84108959325147 91.0546_99.9;134.0812_102.4;135.0891_112.4;153.1013_374.6;166.0657_109.9;167.0597_274.7;168.0678_274.7;169.0753_874.1;193.0763_524.5 9 40 622 622_CNP0313182 0.8368742616748729 0.5601140564867355 InChI=1S/C12H16O3/c1-9(13)4-5-10-6-7-11(14-2)12(8-10)15-3/h6-8H,4-5H2,1-3H3 808.0;1572.0;1572.0;1672.0;2167.0;348.0;448.0;1672.0;708.0 2 91.0546:[C]([C][C][C])c([c])[c];134.0812:[C]([C])c1[c][c][c]c([c]1)O[C];135.0891:[C]([C])c1[c][c][c]c([c]1)O[C];153.1013:[c]1[c]c([C])[c]c(c1O[C])O[C];166.0657:[C]([C][C]=O)[c][c]c([c]O[C])O[C];167.0597:[C]([C][C]=O)[c][c]c([c]O[C])O[C];168.0678:[C]([C][C]=O)[c][c]c([c]O[C])O[C];169.0753:[C]([C][C]=O)[c][c]c([c]O[C])O[C];193.0763:[C]([C][C]=O)c1[c][c]c(c([c]1)O[C])O[C] 208.109944372 CNP0267914 C12H16O3 91.0546:[C7H9-2H]+;134.0812:[C9H9O]+H+;135.0891:[C9H9O+H]+H+;153.1013:[C9H11O2+H]+H+;166.0657:[C9H11O3-H]+;167.0597:[C9H11O3]+;168.0678:[C9H11O3]+H+;169.0753:[C9H11O3+H]+H+;193.0763:[C11H13O3]+ UHFFFAOYSA RVTJUTXCUYSHAZ 459.22753110342 91.0546_99.9;134.0812_102.4;135.0891_112.4;153.1013_374.6;166.0657_109.9;167.0597_274.7;168.0678_274.7;169.0753_874.1;193.0763_524.5 9 40 622 622_CNP0267914 0.8347332317549049 0.5580376705971437 InChI=1S/C12H16O3/c1-10(13)15-9-3-4-11-5-7-12(14-2)8-6-11/h5-8H,3-4,9H2,1-2H3 348.0;1572.0;1572.0;808.0;1672.0;348.0;920.0;448.0;1672.0 2 91.0546:[c]1[c]c([C])[c][c][c]1;134.0812:[C]([C])c1[c][c]c([c][c]1)O[C];135.0891:[C]([C])c1[c][c]c([c][c]1)O[C];153.1013:[C]([C][C][O])c1[c][c]c([c][c]1)[O];166.0657:[C]([C][C]O[C]=O)[c][c][c][c]O[C];167.0597:[C]([C][C]O[C]=O)[c][c][c][c]O[C];168.0678:[C]([C][C]O[C]=O)[c][c][c][c]O[C];169.0753:[C]([C][C]O[C]=O)[c][c][c][c]O[C];193.0763:[C]([C][C]O[C]=O)c1[c][c]c([c][c]1)O[C] 208.109944372 CNP0417711 C12H16O3 91.0546:[C7H5+H]+H+;134.0812:[C9H11O-H]+;135.0891:[C9H11O]+;153.1013:[C9H10O2+2H]+H+;166.0657:[C9H11O3-H]+;167.0597:[C9H11O3]+;168.0678:[C9H11O3]+H+;169.0753:[C9H11O3+H]+H+;193.0763:[C11H13O3]+ UHFFFAOYSA MAPCCKNBCOANEQ 457.5251393232954 91.0546_99.9;134.0812_102.4;135.0891_112.4;153.1013_374.6;166.0657_109.9;167.0597_274.7;168.0678_274.7;169.0753_874.1;193.0763_524.5 9 40 622 622_CNP0417711 0.782539350409546 0.5353945545869289 InChI=1S/C12H16O3/c1-12(2,13)11-7-8-6-9(14-3)4-5-10(8)15-11/h4-6,11,13H,7H2,1-3H3 1168.0;1572.0;1572.0;1672.0;1268.0;348.0;2396.0;1224.0;1068.0;1672.0 2 91.0546:[c]1[c][c][c]c([C])[c]1;114.0924:[c]([c])[C][C]C([C])([C])[O];134.0812:[c]1[c]c([c]c([C][C])[c]1)O[C];135.0891:[c]1[c]c([c]c([C][C])[c]1)O[C];153.1013:c1([c])[C][C](C([C])([C])[O])Oc1[c];166.0657:c1([c][c]O[C])[C][C]([C]([C])[O])O[c]1;167.0597:c1([c][c]O[C])[C][C]([C]([C])[O])O[c]1;168.0678:c1([c][c]O[C])[C][C]([C]([C])[O])O[c]1;169.0753:c1([c][c]O[C])[C][C]([C]([C])[O])O[c]1;193.0763:[c]1[c]c([c]c2[C][C]([C]([C])[O])Oc12)O[C] 208.109944372 CNP0434408 C12H16O3 91.0546:[C7H4+2H]+H+;114.0924:[C7H11O+2H]+H+;134.0812:[C9H9O]+H+;135.0891:[C9H9O+H]+H+;153.1013:[C9H12O2]+H+;166.0657:[C9H11O3-H]+;167.0597:[C9H11O3]+;168.0678:[C9H11O3]+H+;169.0753:[C9H11O3+H]+H+;193.0763:[C11H13O3]+ UHFFFAOYSA TZZLZSQGHOZVTL 438.9604521110481 91.0546_99.9;114.0924_187.3;134.0812_102.4;135.0891_112.4;153.1013_374.6;166.0657_109.9;167.0597_274.7;168.0678_274.7;169.0753_874.1;193.0763_524.5 10 40 622 622_CNP0434408 0.7698675267853794 0.5173977224838149 InChI=1S/C12H16O3/c1-10(8-13)6-7-15-12-4-2-11(9-14)3-5-12/h2-5,9-10,13H,6-8H2,1H3 1191.0;1572.0;1572.0;1672.0;1203.0;348.0;1324.0;1672.0;1091.0 2 91.0546:[c]1[c]c([c][c][c]1)[C];134.0812:[c]1[c]c([c][c]c1O[C][C])[C];135.0891:[c]1[c]c([c][c]c1O[C][C])[C];153.1013:[c]([c])c([c])O[C][C][C]([C])[C][O];166.0657:[c]([c][c][C]=O)[c]O[C][C][C][C][O];167.0597:[c]([c][c][C]=O)[c]O[C][C][C][C][O];168.0678:[c]([c][c][C]=O)[c]O[C][C][C][C][O];169.0753:[c]([c][c][C]=O)[c]O[C][C][C][C][O];193.0763:[c]1[c]c([c][c]c1O[C][C][C][C][O])[C]=O 208.109944372 CNP0270249 C12H16O3 91.0546:[C7H5+H]+H+;134.0812:[C9H9O]+H+;135.0891:[C9H9O+H]+H+;153.1013:[C9H14O2-H]+;166.0657:[C9H11O3-H]+;167.0597:[C9H11O3]+;168.0678:[C9H11O3]+H+;169.0753:[C9H11O3+H]+H+;193.0763:[C11H13O3]+ UHFFFAOYSA QUQDYOKYXXSYLD 424.205170256072 91.0546_99.9;134.0812_102.4;135.0891_112.4;153.1013_374.6;166.0657_109.9;167.0597_274.7;168.0678_274.7;169.0753_874.1;193.0763_524.5 9 40 622 622_CNP0270249 0.7288010249443201 0.5172054643420977 InChI=1S/C12H16O3/c1-12(2,15)6-5-10-7-9(8-13)3-4-11(10)14/h3-7,13-15H,8H2,1-2H3 1572.0;1572.0;1572.0;1672.0;1684.0;348.0;1224.0;908.0;1672.0 2 91.0546:[C](=[C][c][c])[C]([C])[C];134.0812:[c]1[c]c([c]c([C]=[C])c1[O])[C];135.0891:[C](=[C][c][c][c][c])C([C])([C])[O];153.1013:[C](=[C]c([c])c([c])[O])C([C])([C])[O];166.0657:[C](=[C]c([c][c][C][O])[c][O])[C]([C])[O];167.0597:[C](=[C]c([c][c][C][O])[c][O])[C]([C])[O];168.0678:[C](=[C]c([c][c][C][O])[c][O])[C]([C])[O];169.0753:[C](=[C]c([c][c][C][O])[c][O])[C]([C])[O];193.0763:[c]1[c]c([c]c([C]=[C][C]([C])[O])c1[O])[C][O] 208.109944372 CNP0174938 C12H16O3 91.0546:[C7H8-H]+;134.0812:[C9H7O+2H]+H+;135.0891:[C9H10O]+H+;153.1013:[C9H12O2]+H+;166.0657:[C9H11O3-H]+;167.0597:[C9H11O3]+;168.0678:[C9H11O3]+H+;169.0753:[C9H11O3+H]+H+;193.0763:[C11H13O3]+ UHFFFAOYSA OWGMKPUUVAPERD 424.0475412326029 91.0546_99.9;134.0812_102.4;135.0891_112.4;153.1013_374.6;166.0657_109.9;167.0597_274.7;168.0678_274.7;169.0753_874.1;193.0763_524.5 9 40 622 622_CNP0174938 0.7264067429302249 0.5137354589138133 InChI=1S/C12H16O3/c1-14-11-7-6-10(5-3-4-8-13)9-12(11)15-2/h3,5-7,9,13H,4,8H2,1-2H3 1572.0;1584.0;1584.0;1572.0;1684.0;360.0;1224.0;908.0;1684.0 2 91.0546:[C][C]=[C]c([c][c])[c];134.0812:[C](=[C])c1[c][c][c]c([c]1)O[C];135.0891:[C][C]=[C]c([c][c])[c][c]O[C];153.1013:[C]([C]=[C]c([c])[c][c]O[C])[C][O];166.0657:[C]([C]=[C][c][c]c([c][O])O[C])[C][O];167.0597:[C]([C]=[C][c][c]c([c][O])O[C])[C][O];168.0678:[C]([C]=[C][c][c]c([c][O])O[C])[C][O];169.0753:[C]([C]=[C][c][c]c([c][O])O[C])[C][O];193.0763:[C]([C]=[C]c1[c][c]c(c([c]1)O[C])[O])[C][O] 208.109944372 CNP0191833 C12H16O3 91.0546:[C7H7]+;134.0812:[C9H7O+2H]+H+;135.0891:[C9H10O]+H+;153.1013:[C9H12O2]+H+;166.0657:[C9H11O3-H]+;167.0597:[C9H11O3]+;168.0678:[C9H11O3]+H+;169.0753:[C9H11O3+H]+H+;193.0763:[C11H13O3]+ UHFFFAOYSA HJXARZMWFOEQTO 421.20254563341774 91.0546_99.9;134.0812_102.4;135.0891_112.4;153.1013_374.6;166.0657_109.9;167.0597_274.7;168.0678_274.7;169.0753_874.1;193.0763_524.5 9 40 622 622_CNP0191833 0.7744217443213214 0.5130855933587747 InChI=1S/C12H16O3/c1-13-8-4-5-10-6-7-11(14-2)12(9-10)15-3/h4-7,9H,8H2,1-3H3 1684.0;1584.0;1584.0;1684.0;1584.0;360.0;1224.0;908.0;1684.0 2 91.0546:[C](=[C][C])c([c][c])[c];134.0812:[C](=[C])c1[c][c][c]c([c]1)O[C];135.0891:[C](=[C][C])c([c][c])[c][c]O[C];153.1013:[C](=[C][C]O[C])c([c])[c][c]O[C];166.0657:[C](=[C][C][O])[c][c]c([c]O[C])O[C];167.0597:[C](=[C][C][O])[c][c]c([c]O[C])O[C];168.0678:[C](=[C][C][O])[c][c]c([c]O[C])O[C];169.0753:[C](=[C][C][O])[c][c]c([c]O[C])O[C];193.0763:[C](=[C][C][O])c1[c][c]c(c([c]1)O[C])O[C] 208.109944372 CNP0199393 C12H16O3 91.0546:[C7H6]+H+;134.0812:[C9H7O+2H]+H+;135.0891:[C9H9O+H]+H+;153.1013:[C9H12O2]+H+;166.0657:[C9H11O3-H]+;167.0597:[C9H11O3]+;168.0678:[C9H11O3]+H+;169.0753:[C9H11O3+H]+H+;193.0763:[C11H13O3]+ UHFFFAOYSA LRQNQHSEOIQDTL 420.6697324484363 91.0546_99.9;134.0812_102.4;135.0891_112.4;153.1013_374.6;166.0657_109.9;167.0597_274.7;168.0678_274.7;169.0753_874.1;193.0763_524.5 9 40 622 622_CNP0199393 0.7774293527914908 0.5119800995458862 InChI=1S/C12H16O3/c1-9(13)4-5-10-6-7-11(14-2)12(8-10)15-3/h4-9,13H,1-3H3 1584.0;1572.0;1572.0;1672.0;1584.0;348.0;1224.0;1672.0;1584.0 2 91.0546:[C](=[C][C][C])c([c])[c];134.0812:[C](=[C][C][C])c([c])[c][c]O[C];135.0891:[C](=[C][C][C])c([c])[c][c]O[C];153.1013:[C](=[C][C]([C])[O])c([c])[c][c]O[C];166.0657:[C](=[C][C][O])[c][c]c([c]O[C])O[C];167.0597:[C](=[C][C][O])[c][c]c([c]O[C])O[C];168.0678:[C](=[C][C][O])[c][c]c([c]O[C])O[C];169.0753:[C](=[C][C][O])[c][c]c([c]O[C])O[C];193.0763:[C](=[C][C][O])c1[c][c]c(c([c]1)O[C])O[C] 208.109944372 CNP0205385 C12H16O3 91.0546:[C7H7]+;134.0812:[C9H10O]+;135.0891:[C9H10O]+H+;153.1013:[C9H12O2]+H+;166.0657:[C9H11O3-H]+;167.0597:[C9H11O3]+;168.0678:[C9H11O3]+H+;169.0753:[C9H11O3+H]+H+;193.0763:[C11H13O3]+ UHFFFAOYSA CHBJKIQNRSVFBW 419.76335777623615 91.0546_99.9;134.0812_102.4;135.0891_112.4;153.1013_374.6;166.0657_109.9;167.0597_274.7;168.0678_274.7;169.0753_874.1;193.0763_524.5 9 40 622 622_CNP0205385 0.7792279516505227 0.5117321742047062 InChI=1S/C12H16O3/c1-12(2,15-3)7-6-9-8-10(13)4-5-11(9)14/h4-8,13-14H,1-3H3 1584.0;1572.0;1572.0;1672.0;1684.0;348.0;1224.0;1584.0;1672.0 2 91.0546:[C](=[C][c][c])[C]([C])[C];134.0812:[C](=[C]c([c])c([c])[O])[C]([C])[C];135.0891:[C](=[C][c][c][c])C([C])([C])O[C];153.1013:[C](=[C][c]c([c])[O])C([C])([C])O[C];166.0657:[C](=[C]c([c][c][O])[c][O])[C]([C])O[C];167.0597:[C](=[C]c([c][c][O])[c][O])[C]([C])O[C];168.0678:[C](=[C]c([c][c][O])[c][O])[C]([C])O[C];169.0753:[C](=[C]c([c][c][O])[c][O])[C]([C])O[C];193.0763:[c]1[c]c([c]c([C]=[C][C]([C])O[C])c1[O])[O] 208.109944372 CNP0288152 C12H16O3 91.0546:[C7H8-H]+;134.0812:[C9H10O]+;135.0891:[C9H11O]+;153.1013:[C9H13O2]+;166.0657:[C9H11O3-H]+;167.0597:[C9H11O3]+;168.0678:[C9H11O3]+H+;169.0753:[C9H11O3+H]+H+;193.0763:[C11H13O3]+ UHFFFAOYSA IMZFUPJSYGVBOH 419.5600882081731 91.0546_99.9;134.0812_102.4;135.0891_112.4;153.1013_374.6;166.0657_109.9;167.0597_274.7;168.0678_274.7;169.0753_874.1;193.0763_524.5 9 40 622 622_CNP0288152 0.7322802929807067 0.5088977680567243 InChI=1S/C12H16O3/c1-6(9(4)13)10-5-11(14)8(3)12(15)7(10)2/h5-6,14-15H,1-4H3 1584.0;1572.0;1672.0;1772.0;348.0;896.0;1572.0;1584.0 2 134.0812:[C]([C])(C([C])=O)[c][c][c][c][C];135.0891:[C]([C])(C([C])=O)[c][c][c][c][C];153.1013:c1([C])c([c]c(c([C])c1[O])[O])[C];166.0657:c([C])(c([c][c][C]C([C])=O)[O])[c][O];167.0597:c([C])(c([c][c][C]C([C])=O)[O])[c][O];168.0678:c([C])(c([c][c][C]C([C])=O)[O])[c][O];169.0753:c([C])(c([c][c][C]C([C])=O)[O])[c][O];193.0763:c1([C])c([c]c(c([C])c1[O])[O])[C]C([C])=O 208.109944372 CNP0219373 C12H16O3 134.0812:[C9H10O]+;135.0891:[C9H10O]+H+;153.1013:[C9H10O2+2H]+H+;166.0657:[C9H10O3]+;167.0597:[C9H10O3]+H+;168.0678:[C9H10O3+H]+H+;169.0753:[C9H10O3+2H]+H+;193.0763:[C11H13O3]+ UHFFFAOYSA NIJXMDSDVNFHJC 417.2362091296039 134.0812_102.4;135.0891_112.4;153.1013_374.6;166.0657_109.9;167.0597_274.7;168.0678_274.7;169.0753_874.1;193.0763_524.5 8 40 622 622_CNP0219373 0.7444038571218531 0.3888273059027328 InChI=1S/C12H16O3/c13-11-8-5-4-7-10(11)6-2-1-3-9-12(14)15/h4-5,7-8,13H,1-3,6,9H2,(H,14,15) 348.0;1324.0;1224.0;808.0;2167.0;908.0;1224.0;448.0 2 91.0546:[c]1[c][c]c([C])[c][c]1;114.0924:[C]([C][C][C][C][O])[C][c];115.0545:[C]([C])[C]c1[c][c][c][c][c]1;134.0812:[C]([C])[C]c1[c][c][c][c]c1[O];135.0891:[C]([C])[C]c1[c][c][c][c]c1[O];153.1013:[C]([C][C][C]C(=O)[O])[C][c][c][c];168.0678:[C]([C][C][C]C(=O)[O])[C]c([c])[c][O];169.0753:[C]([C][C][C]C(=O)[O])[C]c([c])[c][O] 208.109944372 CNP0194118 C12H16O3 91.0546:[C7H5+H]+H+;114.0924:[C7H11O+2H]+H+;115.0545:[C9H9-2H]+;134.0812:[C9H11O-H]+;135.0891:[C9H11O]+;153.1013:[C9H13O2]+;168.0678:[C9H13O3-H]+;169.0753:[C9H13O3]+ UHFFFAOYSA SMYWKSLAJMPFSS 318.7925774177296 91.0546_99.9;114.0924_187.3;115.0545_999.0;134.0812_102.4;135.0891_112.4;153.1013_374.6;168.0678_274.7;169.0753_874.1 8 40 622 622_CNP0194118 0.6911463730547946 0.3743340357364973 InChI=1S/C8H12N6O/c1-15-3-2-10-6-5-7(12-4-11-5)14-8(9)13-6/h4H,2-3H2,1H3,(H4,9,10,11,12,13,14) 360.0;1477.0;1070.0;710.0;1058.0;970.0 2 114.0924:[C][C][N][c]nc(=[N])[n];153.0666:[C]([C][N][c]c1-c(n[c]n1)[n])[O];153.1013:[C]([C][N][c]c1-[c]n[c]n1)O[C];154.0747:[C]([C][N]c([c])nc(=[N])[n])O[C];166.0657:[C]([C][N]c1[c]-c([n])nc(=[N])n1)[O];193.0763:[C]([C][N]c1c2-c(n[c]n2)nc(=[N])n1)[O] 208.107259004 CNP0196455 C8H12N6O 114.0924:[C4H7N4+2H]+H+;153.0666:[C6H7N4O+H]+H+;153.1013:[C7H9N3O+H]+H+;154.0747:[C6H11N4O-H]+;166.0657:[C6H8N5O]+;193.0763:[C7H9N6O]+ UHFFFAOYSA LYBAFJKHXBGAFZ 306.90980354520354 114.0924_187.3;153.0666_107.4;153.1013_374.6;154.0747_129.9;166.0657_109.9;193.0763_524.5 6 40 622 622_CNP0196455 0.5987256016367724 0.3727844156917747 InChI=1S/C12H16O3/c13-9-11-7-2-1-5-10(11)6-3-4-8-12(14)15/h1-2,5,7,13H,3-4,6,8-9H2,(H,14,15) 348.0;1324.0;1224.0;796.0;896.0;1224.0;448.0 2 91.0546:[c]1[c][c]c([C])[c][c]1;115.0545:[c]1[c][c]c([C][C][C])[c][c]1;134.0812:[c]1[c][c]c([C][C])c([c]1)[C][O];135.0891:[c]1[c][c]c([C][C])c([c]1)[C][O];153.1013:[c][c][c][c][C][C][C][C]C(=O)[O];168.0678:[C]([C][C]c([c])[c][C][O])[C]C(=O)[O];169.0753:[C]([C][C]c([c])[c][C][O])[C]C(=O)[O] 208.109944372 CNP0201270 C12H16O3 91.0546:[C7H5+H]+H+;115.0545:[C9H9-2H]+;134.0812:[C9H11O-H]+;135.0891:[C9H11O]+;153.1013:[C9H12O2]+H+;168.0678:[C9H13O3-H]+;169.0753:[C9H13O3]+ UHFFFAOYSA LCSOUBBWDOVFFI 305.63929769189576 91.0546_99.9;115.0545_999.0;134.0812_102.4;135.0891_112.4;153.1013_374.6;168.0678_274.7;169.0753_874.1 7 40 622 622_CNP0201270 0.6604674201823006 0.3492647162671716 InChI=1S/C12H16O3/c1-2-11(14)7-5-3-4-6-8-12(15)9-10-13/h6,8,11-15H,2,9-10H2,1H3 448.0;808.0;348.0;708.0;348.0 2 91.0546:[C]([C])[C]C#CC#[C];115.0545:[C]([C])[C]C#CC#C[C]=[C];134.0812:[C]([C])[C](C#CC#C[C]=[C])[O];135.0891:[C]([C])[C](C#CC#C[C]=[C])[O];193.0763:C(#CC#C[C]([C])[O])[C]=[C][C]([C][C][O])[O] 208.109944372 CNP0106638 C12H16O3 91.0546:[C7H5+H]+H+;115.0545:[C9H7]+;134.0812:[C9H9O]+H+;135.0891:[C9H9O+H]+H+;193.0763:[C11H13O3]+ UHFFFAOYSA FRCQILBDHYIEHQ 286.3559153629419 91.0546_99.9;115.0545_999.0;134.0812_102.4;135.0891_112.4;193.0763_524.5 5 40 622 622_CNP0106638 0.5899303056285944 0.2963419654682493 InChI=1S/C12H16O3/c13-9-4-7-12(14)15-10-8-11-5-2-1-3-6-11/h1-3,5-6,13H,4,7-10H2 1191.0;1324.0;348.0;1224.0;1324.0;1684.0;1091.0 2 91.0546:[c]1[c][c][c]c([c]1)[C];134.0812:[c]1[c][c][c]c([c]1)[C][C]O[C];135.0891:[c]1[c][c][c]c([c]1)[C][C]O[C];142.0645:[C]([C][C][O])C(=O)O[C][C][c];153.1013:[c]([c])[c][C][C]OC([C][C][C])=O;168.0678:[c]([c])[c][C][C]OC([C][C][C][O])=O;169.0753:[c]([c])[c][C][C]OC([C][C][C][O])=O 208.109944372 CNP0286415 C12H16O3 91.0546:[C7H7]+;134.0812:[C9H9O]+H+;135.0891:[C9H9O+H]+H+;142.0645:[C7H11O3-H]+;153.1013:[C9H11O2+H]+H+;168.0678:[C9H13O3-H]+;169.0753:[C9H13O3]+ UHFFFAOYSA VZODPHWGQIWRCG 242.965495309868 91.0546_99.9;134.0812_102.4;135.0891_112.4;142.0645_107.4;153.1013_374.6;168.0678_274.7;169.0753_874.1 7 40 622 622_CNP0286415 0.6103749702729141 0.2065178906429955 InChI=1S/C12H16O3/c13-11-9-7-5-3-1-2-4-6-8-10-12(14)15/h2-5,7,9,11H,1,6,8,10H2,(H,14,15) 348.0;796.0;1291.0;348.0;448.0 2 91.0546:[C]([C][C]=[C][C]=[C])=[C];114.0924:[C]([C])=[C][C][C][C][C][O];134.0812:[C]([C][C]=[C][C]=[C][C]=O)=[C][C];135.0891:[C]([C][C]=[C][C]=[C][C]=O)=[C][C];153.1013:[C]([C][C]=[C])=[C][C][C][C]C(=O)[O] 208.109944372 CNP0135072 C12H16O3 91.0546:[C7H8-H]+;114.0924:[C7H11O+2H]+H+;134.0812:[C9H11O-H]+;135.0891:[C9H11O]+;153.1013:[C9H13O2]+ UHFFFAOYSA ZRIOISYGDYRQIK 169.32033743901383 91.0546_99.9;114.0924_187.3;134.0812_102.4;135.0891_112.4;153.1013_374.6 5 40 622 622_CNP0135072 0.547719825727038 1.0 InChI=1S/C13H24O2/c1-2-3-4-5-6-7-8-9-10-11-12-13(14)15/h11-12H,2-10H2,1H3,(H,14,15) 348.0;908.0;796.0;696.0;896.0;696.0;796.0;908.0;896.0;808.0 2 57.0691:[C]([C])[C][C];79.0211:[C]([C])[C]=[C][C]=O;83.0861:[C]([C])[C][C][C][C];93.0696:[C]([C])[C][C][C][C]=[C];95.0858:[C]([C])[C][C][C][C]=[C];97.1005:[C]([C])[C][C][C][C][C];121.1009:[C]([C])[C][C][C][C][C][C]=[C];125.0941:[C]([C])[C][C][C][C]=[C][C]=O;137.1318:[C]([C])[C][C][C][C][C][C][C]=[C];163.1116:[C]([C])[C][C][C][C][C][C][C]=[C][C]=O 212.177630008 CNP0334789 C13H24O2 57.0691:[C4H9]+;79.0211:[C5H5O-2H]+;83.0861:[C6H12-H]+;93.0696:[C7H11-2H]+;95.0858:[C7H11]+;97.1005:[C7H14-H]+;121.1009:[C9H15-2H]+;125.0941:[C8H11O+H]+H+;137.1318:[C10H17]+;163.1116:[C11H17O-2H]+ UHFFFAOYSA GQVYBECSNBLQJV 252.20965186854136 57.0691_237.3;79.0211_345.5;83.0861_199.8;93.0696_295.5;95.0858_457.9;97.1005_399.6;121.1009_328.8;125.0941_191.5;137.1318_395.4;163.1116_220.6 10 35 883 883_CNP0334789 0.9209123849624151 0.9523711054668998 InChI=1S/C13H24O2/c1-3-4-5-6-7-8-9-10-12(2)11-13(14)15/h8-9,12H,3-7,10-11H2,1-2H3,(H,14,15) 348.0;696.0;696.0;896.0;696.0;696.0;908.0;896.0;808.0 2 57.0691:[C]([C])[C][C];83.0861:[C]([C])[C][C][C]=[C];93.0696:[C]([C])=[C][C][C]([C])[C];95.0858:[C]([C])=[C][C][C]([C])[C];97.1005:[C]([C])[C][C][C][C]=[C];121.1009:[C]([C])[C][C]=[C][C][C]([C])[C];125.0941:[C]([C])=[C][C][C]([C])[C][C]=O;137.1318:[C]([C])[C][C][C]=[C][C][C]([C])[C];163.1116:[C]([C])[C][C][C]=[C][C][C]([C])[C][C]=O 212.177630008 CNP0071919 C13H24O2 57.0691:[C4H9]+;83.0861:[C6H10]+H+;93.0696:[C7H11-2H]+;95.0858:[C7H11]+;97.1005:[C7H12]+H+;121.1009:[C9H15-2H]+;125.0941:[C8H11O+H]+H+;137.1318:[C10H17]+;163.1116:[C11H17O-2H]+ UHFFFAOYSA TWLSFPVFHKAYFT 240.19718495946472 57.0691_237.3;83.0861_199.8;93.0696_295.5;95.0858_457.9;97.1005_399.6;121.1009_328.8;125.0941_191.5;137.1318_395.4;163.1116_220.6 9 35 883 883_CNP0071919 0.8820585300930183 0.9523711054668998 InChI=1S/C13H24O2/c1-2-3-4-5-6-7-11-10-12(11)8-9-13(14)15/h11-12H,2-10H2,1H3,(H,14,15) 348.0;696.0;696.0;896.0;696.0;696.0;908.0;896.0;808.0 2 57.0691:[C]([C])[C][C];83.0861:[C]([C])[C][C]1[C][C]1;93.0696:[C]([C])[C]1[C][C]1[C][C];95.0858:[C]([C])[C]1[C][C]1[C][C];97.1005:[C]([C])[C][C][C]1[C][C]1;121.1009:[C]([C])[C][C][C]1[C][C]1[C][C];125.0941:[C]([C])[C]1[C][C]1[C][C][C]=O;137.1318:[C]([C])[C][C][C][C]1[C][C]1[C][C];163.1116:[C]([C])[C][C][C][C]1[C][C]1[C][C][C]=O 212.177630008 CNP0253160 C13H24O2 57.0691:[C4H9]+;83.0861:[C6H10]+H+;93.0696:[C7H11-2H]+;95.0858:[C7H11]+;97.1005:[C7H12]+H+;121.1009:[C9H15-2H]+;125.0941:[C8H11O+H]+H+;137.1318:[C10H17]+;163.1116:[C11H17O-2H]+ UHFFFAOYSA RLZULRFRISISCU 240.19718495946472 57.0691_237.3;83.0861_199.8;93.0696_295.5;95.0858_457.9;97.1005_399.6;121.1009_328.8;125.0941_191.5;137.1318_395.4;163.1116_220.6 9 35 883 883_CNP0253160 0.8148830294442542 0.9523711054668998 InChI=1S/C13H24O2/c1-2-3-4-5-7-11-10-12(11)8-6-9-13(14)15/h11-12H,2-10H2,1H3,(H,14,15) 348.0;696.0;696.0;896.0;696.0;696.0;908.0;896.0;808.0 2 57.0691:[C]([C])[C][C];83.0861:[C]([C])[C][C]1[C][C]1;93.0696:[C]([C][C])[C]1[C][C]1[C];95.0858:[C]([C][C])[C]1[C][C]1[C];97.1005:[C]([C])[C][C][C]1[C][C]1;121.1009:[C]([C])[C][C]1[C][C]1[C][C][C];125.0941:[C]([C][C][C]=O)[C]1[C][C]1[C];137.1318:[C]([C])[C][C][C]1[C][C]1[C][C][C];163.1116:[C]([C])[C][C][C]1[C][C]1[C][C][C][C]=O 212.177630008 CNP0431634 C13H24O2 57.0691:[C4H9]+;83.0861:[C6H10]+H+;93.0696:[C7H11-2H]+;95.0858:[C7H11]+;97.1005:[C7H12]+H+;121.1009:[C9H15-2H]+;125.0941:[C8H11O+H]+H+;137.1318:[C10H17]+;163.1116:[C11H17O-2H]+ UHFFFAOYSA MQWFOICQHNOBOJ 240.19718495946472 57.0691_237.3;83.0861_199.8;93.0696_295.5;95.0858_457.9;97.1005_399.6;121.1009_328.8;125.0941_191.5;137.1318_395.4;163.1116_220.6 9 35 883 883_CNP0431634 0.8326366569068606 0.8022663077538326 InChI=1S/C13H24O2/c1-3-4-5-6-7-8-9-10-11-12-13(14)15-2/h4-5H,3,6-12H2,1-2H3 448.0;348.0;796.0;796.0;348.0;908.0;708.0 2 57.0691:[C]([C])[C]=[C];83.0861:[C]([C])[C]=[C][C][C];95.0858:[C]([C])=[C][C][C][C][C];97.1005:[C]([C])[C]=[C][C][C][C];125.0941:[C]([C])[C][C][C][C][C][C]=O;137.1318:[C]([C])=[C][C][C][C][C][C][C][C];163.1116:[C]([C])=[C][C][C][C][C][C][C][C][C]=O 212.177630008 CNP0086356 C13H24O2 57.0691:[C4H7+H]+H+;83.0861:[C6H11]+;95.0858:[C7H12-H]+;97.1005:[C7H13]+;125.0941:[C8H13O]+;137.1318:[C10H18-H]+;163.1116:[C11H17O-2H]+ UHFFFAOYSA DUWQEMMRMJGHSA 202.3393061844542 57.0691_237.3;83.0861_199.8;95.0858_457.9;97.1005_399.6;125.0941_191.5;137.1318_395.4;163.1116_220.6 7 35 883 883_CNP0086356 0.949910650743522 0.7979871295825565 InChI=1S/C13H24O2/c1-3-4-5-6-7-8-9-10-11-12-13(14)15-2/h11-12H,3-10H2,1-2H3 348.0;908.0;696.0;796.0;796.0;696.0;908.0;808.0 2 57.0691:[C]([C])[C][C];79.0211:[C]([C])[C]=[C][C]=O;83.0861:[C]([C])[C][C][C]=[C];95.0858:[C]([C])[C][C][C][C]=[C];97.1005:[C]([C])[C][C][C][C]=[C];125.0941:[C]([C])[C][C][C][C]=[C][C]=O;137.1318:[C]([C])[C][C][C][C][C][C][C]=[C];163.1116:[C]([C])[C][C][C][C][C][C][C]=[C][C]=O 212.177630008 CNP0281832 C13H24O2 57.0691:[C4H9]+;79.0211:[C5H5O-2H]+;83.0861:[C6H10]+H+;95.0858:[C7H12-H]+;97.1005:[C7H12]+H+;125.0941:[C8H11O+H]+H+;137.1318:[C10H18-H]+;163.1116:[C11H17O-2H]+ UHFFFAOYSA YWSDDOFJTUOVMX 201.2600561475932 57.0691_237.3;79.0211_345.5;83.0861_199.8;95.0858_457.9;97.1005_399.6;125.0941_191.5;137.1318_395.4;163.1116_220.6 8 35 883 883_CNP0281832 0.8684745080718155 0.7926413364214917 InChI=1S/C13H24O2/c1-12(2)10-8-6-4-3-5-7-9-11-13(14)15/h9,11-12H,3-8,10H2,1-2H3,(H,14,15) 348.0;908.0;796.0;1160.0;896.0;696.0;796.0;896.0;808.0 2 57.0691:[C]([C])([C])[C];79.0211:[C]([C])[C]=[C][C]=O;83.0861:[C]([C])[C][C][C][C];93.0696:[C]([C][C][C][C]=[C])[C];95.0858:[C]([C][C][C][C]=[C])[C];97.1005:[C]([C])[C][C][C][C][C];121.1009:[C]([C][C][C][C]=[C])[C][C][C];125.0941:[C]([C][C][C][C]=[C][C]=O)[C];137.1318:[C]([C][C][C][C])[C][C][C][C][C] 212.177630008 CNP0304027 C13H24O2 57.0691:[C4H9]+;79.0211:[C5H5O-2H]+;83.0861:[C6H12-H]+;93.0696:[C7H11-2H]+;95.0858:[C7H11]+;97.1005:[C7H14-H]+;121.1009:[C9H15-2H]+;125.0941:[C8H11O+H]+H+;137.1318:[C10H19-2H]+ UHFFFAOYSA SNTXNGAQYNSTHI 199.9117955154798 57.0691_237.3;79.0211_345.5;83.0861_199.8;93.0696_295.5;95.0858_457.9;97.1005_399.6;121.1009_328.8;125.0941_191.5;137.1318_395.4 9 35 883 883_CNP0304027 0.8393247780803251 0.7720307114674435 InChI=1S/C13H24O2/c1-12(8-4-10-14)6-3-7-13(2)9-5-11-15/h6,9,14-15H,3-5,7-8,10-11H2,1-2H3 896.0;696.0;796.0;908.0;708.0;696.0;796.0;712.0 2 57.0691:C([C])(=[C])[C];83.0861:[C]([C][C])=C([C])[C];93.0696:[C]([C])C([C])=[C][C][C];95.0858:[C]([C])C([C])=[C][C][C];97.1005:[C]([C][C])=C([C])[C][C];121.1009:[C]([C][C]C([C])=[C])=C([C])[C];125.0941:[C][C][C]C([C])=[C][C][C][O];137.1318:[C]([C][C]C([C])=[C][C])=C([C])[C] 212.177630008 CNP0433175 C13H24O2 57.0691:[C4H6+2H]+H+;83.0861:[C6H10]+H+;93.0696:[C7H11-2H]+;95.0858:[C7H11]+;97.1005:[C7H12]+H+;121.1009:[C9H14-H]+;125.0941:[C8H14O-H]+;137.1318:[C10H15+H]+H+ UHFFFAOYSA QKIBQVIRMUQLMR 194.71359697102625 57.0691_237.3;83.0861_199.8;93.0696_295.5;95.0858_457.9;97.1005_399.6;121.1009_328.8;125.0941_191.5;137.1318_395.4 8 35 883 883_CNP0433175 0.6951937301965153 0.7281975144489596 InChI=1S/C13H24O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h7,10-12,14-15H,5-6,8H2,1-4H3 696.0;808.0;1044.0;1244.0;1044.0;1044.0;708.0;696.0 2 57.0691:[C]([C])([C])[C];83.0861:[C]([C])C([C])([C])[C];93.0696:C([C])(=[C])[C][C]([C])[C];95.0858:C([C])(=[C])[C][C]([C])[C];97.1005:[C]([C])[C]C([C])([C])[C];121.1009:C1([C])=[C][C][C]C([C])([C])[C]1;125.0941:[C]1=[C][C]([C]C([C])([C])[C]1)[O];137.1318:C1([C])=[C][C][C]C([C])([C])[C]1[C] 212.177630008 CNP0284875 C13H24O2 57.0691:[C4H8]+H+;83.0861:[C6H11]+;93.0696:[C7H11-2H]+;95.0858:[C7H11]+;97.1005:[C7H13]+;121.1009:[C9H13]+;125.0941:[C8H12O]+H+;137.1318:[C10H15+H]+H+ UHFFFAOYSA QKABGCVKXNSYJM 183.65844161070925 57.0691_237.3;83.0861_199.8;93.0696_295.5;95.0858_457.9;97.1005_399.6;121.1009_328.8;125.0941_191.5;137.1318_395.4 8 35 883 883_CNP0284875 0.737252750705495 0.7265180960564975 InChI=1S/C13H24O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h10-11,14-15H,5-8H2,1-4H3 696.0;808.0;1056.0;1156.0;1044.0;1144.0;708.0;696.0 2 57.0691:[C]([C])([C])[C];83.0861:[C]([C])[C][C]([C])[C];93.0696:[C]([C][C][C])[C]=[C][C];95.0858:[C]([C])=C([C])[C]([C])[C];97.1005:[C]([C])=C([C])[C]([C])[C];121.1009:C=1([C])[C][C][C]C([C])([C])[C]1;125.0941:[C]=1[C][C]([C]C([C])([C])[C]1)[O];137.1318:C=1([C])[C][C][C]C([C])([C])C1[C] 212.177630008 CNP0276435 C13H24O2 57.0691:[C4H8]+H+;83.0861:[C6H10]+H+;93.0696:[C7H10-H]+;95.0858:[C7H11]+;97.1005:[C7H11+H]+H+;121.1009:[C9H13]+;125.0941:[C8H12O]+H+;137.1318:[C10H15+H]+H+ UHFFFAOYSA HFQNROGZQRGTGP 183.2348760826048 57.0691_237.3;83.0861_199.8;93.0696_295.5;95.0858_457.9;97.1005_399.6;121.1009_328.8;125.0941_191.5;137.1318_395.4 8 35 883 883_CNP0276435 0.7212310694128405 0.7259194060796004 InChI=1S/C13H24O2/c1-9-5-8-13(15-9)10(2)11(14)6-7-12(13,3)4/h9-11,14H,5-8H2,1-4H3 696.0;1068.0;1156.0;1504.0;1404.0;1256.0;1168.0;796.0 2 57.0691:[C]([C])([C])[C];83.0861:[C]([C][C])[C]([C])[C];95.0858:[C]([C])[C]C([C])([C])[C];97.1005:[C]([C])[C]C([C])([C])[C];121.1009:[C]1[C][C][C]([C])[C]C1([C])[C];125.0941:[C]1[C][C]([C])O[C]1[C]([C])[C];137.1318:[C]1[C][C][C]([C])[C]([C])C1([C])[C];163.1116:[C]([C][C])C([C])([C])[C]1[C][C][C]([C])O1 212.177630008 CNP0111153 C13H24O2 57.0691:[C4H8]+H+;83.0861:[C6H9+H]+H+;95.0858:[C7H12-H]+;97.1005:[C7H12]+H+;121.1009:[C9H14-H]+;125.0941:[C8H14O-H]+;137.1318:[C10H16]+H+;163.1116:[C11H17O-2H]+ UHFFFAOYSA AENZJJQTCRHKBT 183.08388069195436 57.0691_237.3;83.0861_199.8;95.0858_457.9;97.1005_399.6;121.1009_328.8;125.0941_191.5;137.1318_395.4;163.1116_220.6 8 35 883 883_CNP0111153 0.7234488045049063 0.7245903423925303 InChI=1S/C13H24O2/c1-9-5-8-12(15)13(3,4)11(9)7-6-10(2)14/h10,12,14-15H,5-8H2,1-4H3 808.0;808.0;1056.0;1156.0;1044.0;1144.0;708.0;696.0 2 57.0691:[C][C][C][C];83.0861:[C]([C])[C][C]([C])[C];93.0696:[C]([C][C][C])[C]=[C][C];95.0858:[C]([C])=C([C])[C]([C])[C];97.1005:[C]([C])=C([C])[C]([C])[C];121.1009:[C]1[C]C([C])=[C]C([C])([C])[C]1;125.0941:[C]1[C][C]=[C]C([C])([C])[C]1[O];137.1318:[C]1[C]C([C])=C([C])C([C])([C])[C]1 212.177630008 CNP0298535 C13H24O2 57.0691:[C4H7+H]+H+;83.0861:[C6H10]+H+;93.0696:[C7H10-H]+;95.0858:[C7H11]+;97.1005:[C7H11+H]+H+;121.1009:[C9H13]+;125.0941:[C8H12O]+H+;137.1318:[C10H15+H]+H+ UHFFFAOYSA PCHNRWMSYBNCRR 182.7486780021273 57.0691_237.3;83.0861_199.8;93.0696_295.5;95.0858_457.9;97.1005_399.6;121.1009_328.8;125.0941_191.5;137.1318_395.4 8 35 883 883_CNP0298535 0.7149467432579129 0.6963298110938279 InChI=1S/C13H24O2/c1-10(2)12(7-6-11(3)14)8-9-13(4,5)15/h8-10,12,15H,6-7H2,1-5H3 696.0;696.0;708.0;796.0;696.0;908.0;796.0 2 57.0691:[C]([C])([C])[C];83.0861:[C]=[C][C][C]([C])[C];95.0858:[C]=[C][C]([C])[C]([C])[C];97.1005:[C]=[C][C]([C])[C]([C])[C];121.1009:[C](=[C][C][C]([C])[C])[C]([C])[C];125.0941:[C](=[C][C][C][C])C([C])([C])[O];137.1318:[C](=[C][C]([C])[C]([C])[C])[C]([C])[C] 212.177630008 CNP0219177 C13H24O2 57.0691:[C4H8]+H+;83.0861:[C6H10]+H+;95.0858:[C7H12-H]+;97.1005:[C7H12]+H+;121.1009:[C9H15-2H]+;125.0941:[C8H14O-H]+;137.1318:[C10H17]+ UHFFFAOYSA ONFMWCGMHFLYNV 175.6210992416615 57.0691_237.3;83.0861_199.8;95.0858_457.9;97.1005_399.6;121.1009_328.8;125.0941_191.5;137.1318_395.4 7 35 883 883_CNP0219177 0.7332767541518536 0.6937747550449321 InChI=1S/C13H24O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h5-6,9-12,14-15H,7-8H2,1-4H3 696.0;972.0;1044.0;1156.0;1044.0;1044.0;908.0;796.0 2 57.0691:[C]([C])([C])[C];83.0861:[C]([C])[C][C]([C])[C];93.0696:[C](=[C][C][C])[C][C][C];95.0858:[C](=[C])[C]C([C])([C])[C];97.1005:[C]([C])[C]C([C])([C])[C];121.1009:[C]1([C])[C][C][C]C([C])([C])[C]1;125.0941:[C](=[C][C]([C])[O])[C][C]([C])[C];137.1318:[C]1([C])[C][C][C]C([C])([C])[C]1[C] 212.177630008 CNP0326272 C13H24O2 57.0691:[C4H8]+H+;83.0861:[C6H11]+;93.0696:[C7H10-H]+;95.0858:[C7H11]+;97.1005:[C7H13]+;121.1009:[C9H15-2H]+;125.0941:[C8H14O-H]+;137.1318:[C10H16]+H+ UHFFFAOYSA WIYDYJDQKNCJRC 174.97668944506492 57.0691_237.3;83.0861_199.8;93.0696_295.5;95.0858_457.9;97.1005_399.6;121.1009_328.8;125.0941_191.5;137.1318_395.4 8 35 883 883_CNP0326272 0.7295505150762778 0.6504921076068549 InChI=1S/C13H24O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h9,11-12,15H,5-8H2,1-4H3 696.0;708.0;1044.0;1244.0;1044.0;908.0;796.0 2 57.0691:[C]([C])([C])[C];83.0861:[C]([C])C([C])([C])[C];95.0858:[C]([C])[C]([C])[C]([C])[C];97.1005:[C]([C])[C]([C])[C]([C])[C];121.1009:[C]1([C])[C][C][C]C([C])([C])[C]1;125.0941:[C]([C]C([C])=O)[C][C]([C])[C];137.1318:[C]1([C])[C][C][C]C([C])([C])[C]1[C] 212.177630008 CNP0240637 C13H24O2 57.0691:[C4H8]+H+;83.0861:[C6H11]+;95.0858:[C7H13-2H]+;97.1005:[C7H13]+;121.1009:[C9H15-2H]+;125.0941:[C8H14O-H]+;137.1318:[C10H17]+ UHFFFAOYSA GZFXCGAUFAQBLT 164.06038800275866 57.0691_237.3;83.0861_199.8;95.0858_457.9;97.1005_399.6;121.1009_328.8;125.0941_191.5;137.1318_395.4 7 35 883 883_CNP0240637 0.7047959308813796 0.6237198702277607 InChI=1S/C13H24O2/c1-3-4-5-6-7-8-9-10-11-12-15-13(2)14/h5-6H,3-4,7-12H2,1-2H3 612.0;348.0;808.0;796.0;348.0;808.0 2 57.0691:[C]([C])[C][C];83.0861:[C]([C])[C][C]=[C][C];95.0858:[C]([C])[C]=[C][C][C][C];97.1005:[C]([C])[C][C]=[C][C][C];125.0941:[C](=[C])[C][C][C][C][C][C][O];137.1318:[C]([C])[C]=[C][C][C][C][C][C][C] 212.177630008 CNP0162411 C13H24O2 57.0691:[C4H8]+H+;83.0861:[C6H11]+;95.0858:[C7H12-H]+;97.1005:[C7H13]+;125.0941:[C8H14O-H]+;137.1318:[C10H18-H]+ UHFFFAOYSA BRPOZIBCZYYKOQ 157.30817133363533 57.0691_237.3;83.0861_199.8;95.0858_457.9;97.1005_399.6;125.0941_191.5;137.1318_395.4 6 35 883 883_CNP0162411 0.9916535406551115 0.6204366418640174 InChI=1S/C13H24O2/c1-2-3-4-5-6-7-8-9-10-11-12-15-13-14/h3-4,13H,2,5-12H2,1H3 448.0;348.0;708.0;796.0;348.0;1291.0 2 57.0691:[C]([C])[C]=[C];83.0861:[C]([C])[C]=[C][C][C];95.0858:[C]([C])=[C][C][C][C][C];97.1005:[C]([C])[C]=[C][C][C][C];125.0941:[C]([C])[C][C][C][C][C]O[C];137.1318:[C](=[C])[C][C][C][C][C][C][C][C] 212.177630008 CNP0311687 C13H24O2 57.0691:[C4H7+H]+H+;83.0861:[C6H11]+;95.0858:[C7H12-H]+;97.1005:[C7H13]+;125.0941:[C8H15O-2H]+;137.1318:[C10H17]+ UHFFFAOYSA HYVCKHXCUSZQLA 156.48010945101072 57.0691_237.3;83.0861_199.8;95.0858_457.9;97.1005_399.6;125.0941_191.5;137.1318_395.4 6 35 883 883_CNP0311687 0.8922332556489004 0.6159425914578304 InChI=1S/C13H24O2/c1-4-7-8-9-10-11-12-13(14-5-2)15-6-3/h7-8,11-13H,4-6,9-10H2,1-3H3 448.0;348.0;796.0;696.0;612.0;820.0;972.0 2 57.0691:[C]([C])[C]=[C];83.0861:[C]([C])[C]=[C][C][C];93.0696:[C]([C])=[C][C][C][C]=[C];95.0858:[C]([C])=[C][C][C][C]=[C];97.1005:[C]([C])[C]=[C][C][C][C];121.1009:[C]([C])[C]=[C][C][C][C]=[C][C];125.0941:[C]([C])O[C][C]=[C][C][C][C] 212.177630008 CNP0314817 C13H24O2 57.0691:[C4H7+H]+H+;83.0861:[C6H11]+;93.0696:[C7H10-H]+;95.0858:[C7H10]+H+;97.1005:[C7H12]+H+;121.1009:[C9H14-H]+;125.0941:[C8H13O]+ UHFFFAOYSA GCIRJCKOUVCUBZ 155.34666656258662 57.0691_237.3;83.0861_199.8;93.0696_295.5;95.0858_457.9;97.1005_399.6;121.1009_328.8;125.0941_191.5 7 35 883 883_CNP0314817 0.6508470367674377 0.6131402070738023 InChI=1S/C13H24O2/c1-4-5-6-7-8-9-12(2)10-11-15-13(3)14/h8-9,12H,4-7,10-11H2,1-3H3 348.0;696.0;808.0;796.0;348.0;808.0 2 57.0691:[C]([C])[C][C];83.0861:[C]([C])[C][C][C]=[C];95.0858:[C]([C])[C][C]=[C][C][C];97.1005:[C]([C])[C][C][C][C]=[C];125.0941:[C]([C])[C]=[C][C]([C])[C][C][O];137.1318:[C]([C])[C][C][C]=[C][C]([C])[C][C] 212.177630008 CNP0345239 C13H24O2 57.0691:[C4H9]+;83.0861:[C6H10]+H+;95.0858:[C7H12-H]+;97.1005:[C7H13]+;125.0941:[C8H14O-H]+;137.1318:[C10H18-H]+ UHFFFAOYSA NSCSPGLXFSPKCQ 154.63987817268907 57.0691_237.3;83.0861_199.8;95.0858_457.9;97.1005_399.6;125.0941_191.5;137.1318_395.4 6 35 883 883_CNP0345239 0.7663975798181596 0.6089067040907586 InChI=1S/C13H24O2/c1-3-4-5-6-7-8-9-10-11-12-15-13(2)14/h3-4H,5-12H2,1-2H3 448.0;348.0;808.0;796.0;348.0;1291.0 2 57.0691:[C]([C])=[C][C];83.0861:[C]([C])=[C][C][C][C];95.0858:[C](=[C])[C][C][C][C][C];97.1005:[C]([C])=[C][C][C][C][C];125.0941:[C]([C])[C][C][C][C]O[C][C];137.1318:[C](=[C])[C][C][C][C][C][C][C][C] 212.177630008 CNP0308487 C13H24O2 57.0691:[C4H7+H]+H+;83.0861:[C6H11]+;95.0858:[C7H12-H]+;97.1005:[C7H13]+;125.0941:[C8H15O-2H]+;137.1318:[C10H18-H]+ UHFFFAOYSA IOWSUZZEPMULFR 153.5721478591512 57.0691_237.3;83.0861_199.8;95.0858_457.9;97.1005_399.6;125.0941_191.5;137.1318_395.4 6 35 883 883_CNP0308487 1.0 0.6061053257680774 InChI=1S/C13H24O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h9-10,12,14H,5-8H2,1-4H3 696.0;1091.0;1044.0;1156.0;1044.0;1291.0;696.0 2 57.0691:[C]([C])([C])[C];83.0861:[C]([C])C([C])([C])[C];95.0858:[C]([C][C][C])[C][C][C];97.1005:[C]([C])[C]([C])[C]([C])[C];121.1009:[C]1([C])[C][C][C]C([C])([C])[C]1;125.0941:[C]1[C]C([C]C([C])([C])[C]1)=O;137.1318:[C]1([C])[C][C][C]C([C])([C])[C]1[C] 212.177630008 CNP0188150 C13H24O2 57.0691:[C4H8]+H+;83.0861:[C6H11]+;95.0858:[C7H12-H]+;97.1005:[C7H13]+;121.1009:[C9H15-2H]+;125.0941:[C8H12O]+H+;137.1318:[C10H17]+ UHFFFAOYSA QIHMBTNCJUFMCE 152.86561320763568 57.0691_237.3;83.0861_199.8;95.0858_457.9;97.1005_399.6;121.1009_328.8;125.0941_191.5;137.1318_395.4 7 35 883 883_CNP0188150 0.6810920053935374 0.5827315016483048 InChI=1S/C13H24O2/c1-15-13(14)9-7-5-3-2-4-6-8-12-10-11-12/h12H,2-11H2,1H3 448.0;348.0;1244.0;1244.0;348.0;708.0 2 57.0691:[C]1[C][C]1[C];83.0861:[C]([C])[C][C]1[C][C]1;95.0858:[C][C][C][C][C][C][C];97.1005:[C]([C])[C][C][C]1[C][C]1;125.0941:[C]([C][C][C])[C][C][C][C]=O;137.1318:[C]([C][C][C][C][C][C])[C][C][C] 212.177630008 CNP0418126 C13H24O2 57.0691:[C4H7+H]+H+;83.0861:[C6H11]+;95.0858:[C7H13-2H]+;97.1005:[C7H13]+;125.0941:[C8H13O]+;137.1318:[C10H19-2H]+ UHFFFAOYSA BWTASFYKDVYYKM 146.9705091635513 57.0691_237.3;83.0861_199.8;95.0858_457.9;97.1005_399.6;125.0941_191.5;137.1318_395.4 6 35 883 883_CNP0418126 0.7832045934510152 0.5636999905832173 InChI=1S/C13H24O2/c1-3-4-5-6-7-8-9-10-11-12-15-13(2)14/h3H,1,4-12H2,2H3 448.0;348.0;1172.0;1160.0;348.0;1291.0 2 57.0691:[C](=[C])[C][C];83.0861:[C](=[C])[C][C][C][C];95.0858:[C]([C])[C][C][C][C][C];97.1005:[C](=[C])[C][C][C][C][C];125.0941:[C]([C])[C][C][C][C]O[C][C];137.1318:[C]([C])[C][C][C][C][C][C][C][C] 212.177630008 CNP0003547 C13H24O2 57.0691:[C4H7+H]+H+;83.0861:[C6H11]+;95.0858:[C7H13-2H]+;97.1005:[C7H13]+;125.0941:[C8H15O-2H]+;137.1318:[C10H19-2H]+ UHFFFAOYSA VCVAXEYHJAFRGM 142.1705783832933 57.0691_237.3;83.0861_199.8;95.0858_457.9;97.1005_399.6;125.0941_191.5;137.1318_395.4 6 35 883 883_CNP0003547 0.958209394513804 0.5237205174847783 InChI=1S/C13H24O2/c1-5-13(3,4)11-8-6-7-9-12(11)15-10(2)14/h11-12H,5-9H2,1-4H3 696.0;708.0;808.0;1244.0;796.0;1091.0 2 57.0691:[C]([C][C])[C];83.0861:[C]1[C][C][C][C][C]1;95.0858:[C]([C])[C]C([C])([C])[C];97.1005:[C]([C])C([C])([C])[C][C];125.0941:[C]1[C][C][C][C]([C]1)O[C][C];137.1318:[C]1[C][C][C]([C][C]1)C([C])([C])[C] 212.177630008 CNP0003347 C13H24O2 57.0691:[C4H8]+H+;83.0861:[C6H10]+H+;95.0858:[C7H13-2H]+;97.1005:[C7H14-H]+;125.0941:[C8H13O]+;137.1318:[C10H18-H]+ UHFFFAOYSA YEVACTAGDANHRH 132.08736939124827 57.0691_237.3;83.0861_199.8;95.0858_457.9;97.1005_399.6;125.0941_191.5;137.1318_395.4 6 35 883 883_CNP0003347 0.856800757589738 0.5072525462738983 InChI=1S/C13H24O2/c1-4-5-6-7-8-9-10-13(11(2)14)12(3)15/h14H,4-10H2,1-3H3 348.0;908.0;796.0;796.0;908.0;796.0 2 57.0691:[C]([C])[C][C];79.0211:[C]([C])=[C]C([C])=O;83.0861:[C]([C])[C][C][C][C];97.1005:[C]([C])[C][C][C][C][C];125.0941:[C]([C])[C][C][C][C]=C([C])[O];163.1116:[C]([C])[C][C][C][C]C(=[C][C])C([C])=O 212.177630008 CNP0345206 C13H24O2 57.0691:[C4H9]+;79.0211:[C5H5O-2H]+;83.0861:[C6H12-H]+;97.1005:[C7H14-H]+;125.0941:[C8H14O-H]+;163.1116:[C11H17O-2H]+ UHFFFAOYSA ZURBKLVBMRSBLE 127.93398810517108 57.0691_237.3;79.0211_345.5;83.0861_199.8;97.1005_399.6;125.0941_191.5;163.1116_220.6 6 35 883 883_CNP0345206 0.659968319753557 0.499967663585213 InChI=1S/C13H24O2/c1-12-10-8-6-4-2-3-5-7-9-11-13(14)15-12/h12H,2-11H2,1H3 696.0;796.0;1256.0;1256.0;796.0;808.0 2 57.0691:[C]([C])[C][C];83.0861:[C]([C])[C][C][C][C];95.0858:[C][C][C][C][C][C][C];97.1005:[C]([C][C])[C][C][C][C];125.0941:[C]([C][C])[C][C][C][C][C]=O;137.1318:[C]([C][C][C][C][C][C])[C][C][C] 212.177630008 CNP0233115 C13H24O2 57.0691:[C4H8]+H+;83.0861:[C6H12-H]+;95.0858:[C7H13-2H]+;97.1005:[C7H14-H]+;125.0941:[C8H14O-H]+;137.1318:[C10H19-2H]+ UHFFFAOYSA FXQRCXMLOZUIDC 126.0966703783546 57.0691_237.3;83.0861_199.8;95.0858_457.9;97.1005_399.6;125.0941_191.5;137.1318_395.4 6 35 883 883_CNP0233115 0.9236953884692707 0.4987524034264543 InChI=1S/C13H24O2/c1-2-3-4-5-6-7-9-12-10-8-11-13(14)15-12/h12H,2-11H2,1H3 348.0;796.0;1256.0;1256.0;796.0;1068.0 2 57.0691:[C]([C])[C][C];83.0861:[C]([C])[C][C][C][C];95.0858:[C]([C])[C][C][C][C][C];97.1005:[C]([C])[C][C][C][C][C];125.0941:[C]([C])[C][C][C][C][C][C]=O;137.1318:[C]([C])[C][C][C][C][C][C][C][C] 212.177630008 CNP0174932 C13H24O2 57.0691:[C4H9]+;83.0861:[C6H12-H]+;95.0858:[C7H13-2H]+;97.1005:[C7H14-H]+;125.0941:[C8H13O]+;137.1318:[C10H19-2H]+ UHFFFAOYSA RZZLMGATMUAJPX 125.79017003678436 57.0691_237.3;83.0861_199.8;95.0858_457.9;97.1005_399.6;125.0941_191.5;137.1318_395.4 6 35 883 883_CNP0174932 0.8755677316464552 0.4987524034264543 InChI=1S/C13H24O2/c1-3-11(2)7-5-4-6-8-12-9-10-13(14)15-12/h11-12H,3-10H2,1-2H3 348.0;796.0;1256.0;1256.0;796.0;1068.0 2 57.0691:[C]([C])[C][C];83.0861:[C]([C])[C][C]([C])[C];95.0858:[C][C][C][C][C][C][C];97.1005:[C]([C][C])[C][C]([C])[C];125.0941:[C][C][C][C][C][C][C][C]=O;137.1318:[C]([C][C][C][C][C])[C][C]([C])[C] 212.177630008 CNP0271081 C13H24O2 57.0691:[C4H9]+;83.0861:[C6H12-H]+;95.0858:[C7H13-2H]+;97.1005:[C7H14-H]+;125.0941:[C8H13O]+;137.1318:[C10H19-2H]+ UHFFFAOYSA PVESYPDFVMTIBG 125.79017003678436 57.0691_237.3;83.0861_199.8;95.0858_457.9;97.1005_399.6;125.0941_191.5;137.1318_395.4 6 35 883 883_CNP0271081 0.8886378896914642 0.4987524034264543 InChI=1S/C13H24O2/c1-3-11(2)7-4-5-8-12-9-6-10-13(14)15-12/h11-12H,3-10H2,1-2H3 348.0;796.0;1256.0;1256.0;796.0;1068.0 2 57.0691:[C]([C])[C][C];83.0861:[C][C][C][C]([C])[C];95.0858:[C]([C])[C][C][C][C][C];97.1005:[C]([C][C][C]([C])[C])[C];125.0941:[C]([C])[C][C][C][C][C][C]=O;137.1318:[C]([C][C][C]([C])[C])[C][C][C][C] 212.177630008 CNP0351135 C13H24O2 57.0691:[C4H9]+;83.0861:[C6H12-H]+;95.0858:[C7H13-2H]+;97.1005:[C7H14-H]+;125.0941:[C8H13O]+;137.1318:[C10H19-2H]+ UHFFFAOYSA UXLFQDAATOVVOK 125.79017003678436 57.0691_237.3;83.0861_199.8;95.0858_457.9;97.1005_399.6;125.0941_191.5;137.1318_395.4 6 35 883 883_CNP0351135 0.8755677316464552 0.4970397017698134 InChI=1S/C13H24O2/c1-2-3-7-12-8-6-10-13(15-12)9-4-5-11-14-13/h12H,2-11H2,1H3 348.0;808.0;1528.0;1256.0;808.0;808.0 2 57.0691:[C]([C])[C][C];83.0861:[C]([C])[C][C][C][C];95.0858:[C]([C])[C][C][C][C][C];97.1005:[C]([C])[C][C][C][C][C];125.0941:[C]1[C][C][C]([C][C][C])O[C]1;137.1318:[C]([C])[C][C][C][C][C][C][C][C] 212.177630008 CNP0141835 C13H24O2 57.0691:[C4H9]+;83.0861:[C6H12-H]+;95.0858:[C7H13-2H]+;97.1005:[C7H14-H]+;125.0941:[C8H14O-H]+;137.1318:[C10H18-H]+ UHFFFAOYSA NBWSJPXGVRZJTC 125.35821014820829 57.0691_237.3;83.0861_199.8;95.0858_457.9;97.1005_399.6;125.0941_191.5;137.1318_395.4 6 35 883 883_CNP0141835 0.6413025811613741 0.4867314378828614 InChI=1S/C13H24O2/c1-3-11(2)7-6-9-12-8-4-5-10-13(14)15-12/h11-12H,3-10H2,1-2H3 348.0;796.0;1256.0;1256.0;1056.0;1068.0 2 57.0691:[C]([C])[C][C];83.0861:[C]([C][C])[C]([C])[C];95.0858:[C]([C][C][C])[C]([C])[C];97.1005:[C]([C][C][C])[C]([C])[C];125.0941:[C]([C][C][C][C][C])[C][C]=O;137.1318:[C][C][C][C][C][C][C][C]([C])[C] 212.177630008 CNP0157041 C13H24O2 57.0691:[C4H9]+;83.0861:[C6H12-H]+;95.0858:[C7H13-2H]+;97.1005:[C7H13]+;125.0941:[C8H13O]+;137.1318:[C10H19-2H]+ UHFFFAOYSA FWCJVEHVQQNKBH 122.75836650191104 57.0691_237.3;83.0861_199.8;95.0858_457.9;97.1005_399.6;125.0941_191.5;137.1318_395.4 6 35 883 883_CNP0157041 0.8745087359418434 0.4789939133348556 InChI=1S/C13H24O2/c1-4-5-6-7-12(14)11-8-9-15-13(2,3)10-11/h11H,4-10H2,1-3H3 348.0;1056.0;1551.0;1268.0;1068.0;796.0 2 57.0691:[C]([C])[C][C];83.0861:[C]([C])[C][C]([C])[C];95.0858:[C][C][C][C][C]([C])[C];97.1005:[C][C][C][C][C]([C])[C];125.0941:[C]([C])[C][C][C]C([C][C])=O;137.1318:[C]([C])[C][C][C][C][C]([C][C])[C] 212.177630008 CNP0362822 C13H24O2 57.0691:[C4H9]+;83.0861:[C6H11]+;95.0858:[C7H13-2H]+;97.1005:[C7H13]+;125.0941:[C8H14O-H]+;137.1318:[C10H18-H]+ UHFFFAOYSA DNIDXSUSAYZZIJ 120.8068881293342 57.0691_237.3;83.0861_199.8;95.0858_457.9;97.1005_399.6;125.0941_191.5;137.1318_395.4 6 35 883 883_CNP0362822 0.7721327661176767 0.4789210613065705 InChI=1S/C13H24O2/c1-3-11-7-5-6-9-13(14-11)10-8-12(4-2)15-13/h11-12H,3-10H2,1-2H3 696.0;808.0;1528.0;1528.0;808.0;808.0 2 57.0691:[C]([C][C])[C];83.0861:[C]([C])[C][C][C][C];95.0858:[C]([C])[C][C][C][C][C];97.1005:[C]([C])[C][C][C][C][C];125.0941:[C]([C])[C]1[C][C][C]([C][C])O1;137.1318:[C]([C])[C][C][C][C][C][C][C][C] 212.177630008 CNP0183166 C13H24O2 57.0691:[C4H8]+H+;83.0861:[C6H12-H]+;95.0858:[C7H12-H]+;97.1005:[C7H14-H]+;125.0941:[C8H14O-H]+;137.1318:[C10H18-H]+ UHFFFAOYSA SOXITGSDPZLVJM 120.78851414464252 57.0691_237.3;83.0861_199.8;95.0858_457.9;97.1005_399.6;125.0941_191.5;137.1318_395.4 6 35 883 883_CNP0183166 0.6156760775652255 0.4784836203714879 InChI=1S/C13H24O2/c14-13-11-9-7-5-3-1-2-4-6-8-10-12-15-13/h1-12H2 696.0;796.0;1551.0;1551.0;796.0;808.0 2 57.0691:[C]([C])[C][C];83.0861:[C]([C])[C][C][C][C];95.0858:[C]([C])[C][C][C][C][C];97.1005:[C][C][C][C][C][C][C];125.0941:[C][C][C][C][C][C][C][C]=O;137.1318:[C]([C][C][C][C][C][C][C])[C][C] 212.177630008 CNP0407259 C13H24O2 57.0691:[C4H8]+H+;83.0861:[C6H12-H]+;95.0858:[C7H12-H]+;97.1005:[C7H14-H]+;125.0941:[C8H14O-H]+;137.1318:[C10H18-H]+ UHFFFAOYSA IUDIJIVSWGWJNV 120.67818731869228 57.0691_237.3;83.0861_199.8;95.0858_457.9;97.1005_399.6;125.0941_191.5;137.1318_395.4 6 35 883 883_CNP0407259 0.9152422491515798 0.4422934458163784 InChI=1S/C13H24O2/c1-10-6-9-13(15-10)11(2,3)7-5-8-12(13,4)14/h10,14H,5-9H2,1-4H3 696.0;796.0;1068.0;1168.0;796.0 2 57.0691:[C]([C])([C])[C];83.0861:[C]([C][C])[C]([C])[C];121.1009:[C]1[C][C][C]([C])[C]C1([C])[C];125.0941:[C]1[C][C]([C])O[C]1[C]([C])[C];137.1318:[C]1[C][C][C]([C])[C]([C])C1([C])[C] 212.177630008 CNP0202515 C13H24O2 57.0691:[C4H8]+H+;83.0861:[C6H12-H]+;121.1009:[C9H14-H]+;125.0941:[C8H14O-H]+;137.1318:[C10H16]+H+ UHFFFAOYSA LJOISVFAMDWVFA 111.5506759930864 57.0691_237.3;83.0861_199.8;121.1009_328.8;125.0941_191.5;137.1318_395.4 5 35 883 883_CNP0202515 0.6184145086262651 0.4321750255120272 InChI=1S/C13H24O2/c1-3-5-6-7-8-9-10-11-12-13(14)15-4-2/h3H,1,4-12H2,2H3 448.0;348.0;1160.0;348.0;808.0 2 57.0691:[C](=[C])[C][C];83.0861:[C](=[C])[C][C][C][C];95.0858:[C]([C])[C][C][C][C][C];97.1005:[C](=[C])[C][C][C][C][C];125.0941:[C]([C])[C][C][C][C][C][C]=O 212.177630008 CNP0247664 C13H24O2 57.0691:[C4H7+H]+H+;83.0861:[C6H11]+;95.0858:[C7H13-2H]+;97.1005:[C7H13]+;125.0941:[C8H14O-H]+ UHFFFAOYSA FXNFFCMITPHEIT 108.99871273066638 57.0691_237.3;83.0861_199.8;95.0858_457.9;97.1005_399.6;125.0941_191.5 5 35 883 883_CNP0247664 0.8654132740947927 0.4045348495380862 InChI=1S/C13H24O2/c1-3-6-12-8-5-10-13(15-12)9-4-7-11(2)14-13/h11-12H,3-10H2,1-2H3 708.0;808.0;1528.0;808.0;808.0 2 57.0691:[C]([C])[C][C];83.0861:[C]([C])[C][C][C][C];97.1005:[C]([C])[C][C][C][C][C];125.0941:[C]1[C][C][C]([C][C])O[C]1[C];137.1318:[C]([C])[C][C][C][C][C][C][C][C] 212.177630008 CNP0146437 C13H24O2 57.0691:[C4H8]+H+;83.0861:[C6H12-H]+;97.1005:[C7H14-H]+;125.0941:[C8H14O-H]+;137.1318:[C10H18-H]+ UHFFFAOYSA QXUAOIHBLJZVTQ 102.0275935706935 57.0691_237.3;83.0861_199.8;97.1005_399.6;125.0941_191.5;137.1318_395.4 5 35 883 883_CNP0146437 0.6061286997118244 0.4045348495380862 InChI=1S/C13H24O2/c1-3-6-12-7-5-9-13(15-12)10-8-11(4-2)14-13/h11-12H,3-10H2,1-2H3 708.0;808.0;1528.0;808.0;808.0 2 57.0691:[C]([C])[C][C];83.0861:[C]([C])[C][C][C][C];97.1005:[C]([C])[C][C][C][C][C];125.0941:[C]([C])[C]1[C][C][C]([C][C])O1;137.1318:[C]([C])[C][C][C][C][C][C][C][C] 212.177630008 CNP0333346 C13H24O2 57.0691:[C4H8]+H+;83.0861:[C6H12-H]+;97.1005:[C7H14-H]+;125.0941:[C8H14O-H]+;137.1318:[C10H18-H]+ UHFFFAOYSA SSLBJYJOPLKJSL 102.0275935706935 57.0691_237.3;83.0861_199.8;97.1005_399.6;125.0941_191.5;137.1318_395.4 5 35 883 883_CNP0333346 0.5904965304914936 0.3979580990110754 InChI=1S/C13H24O2/c14-12-10-8-6-4-2-1-3-5-7-9-11-13-15/h12-13H,1-11H2 696.0;796.0;1291.0;1291.0;796.0 2 57.0691:[C]([C])[C][C];83.0861:[C]([C])[C][C][C][C];95.0858:[C]([C])[C][C][C][C][C];97.1005:[C][C][C][C][C][C][C];137.1318:[C]([C][C][C][C][C][C][C])[C][C] 212.177630008 CNP0157180 C13H24O2 57.0691:[C4H8]+H+;83.0861:[C6H12-H]+;95.0858:[C7H13-2H]+;97.1005:[C7H14-H]+;137.1318:[C10H19-2H]+ UHFFFAOYSA LUUDAJQADHSYHX 100.36887360984984 57.0691_237.3;83.0861_199.8;95.0858_457.9;97.1005_399.6;137.1318_395.4 5 35 883 883_CNP0157180 0.5528335334462612 0.3892927753401593 InChI=1S/C13H24O2/c1-5-13(14)15-10-9-12(4)8-6-7-11(2)3/h12H,2,5-10H2,1,3-4H3 448.0;348.0;796.0;696.0;1291.0 2 57.0691:C(=[C])([C])[C];83.0861:[C]([C][C])C(=[C])[C];95.0858:[C]([C][C][C][C])[C]=[C];97.1005:[C]([C][C][C][C])[C]=[C];125.0941:[C]([C])[C]O[C][C][C]([C])[C] 212.177630008 CNP0185867 C13H24O2 57.0691:[C4H7+H]+H+;83.0861:[C6H11]+;95.0858:[C7H12-H]+;97.1005:[C7H12]+H+;125.0941:[C8H15O-2H]+ UHFFFAOYSA HIOFEMJTKIEZFX 98.18339534347987 57.0691_237.3;83.0861_199.8;95.0858_457.9;97.1005_399.6;125.0941_191.5 5 35 883 883_CNP0185867 0.9028287874665832 0.3892927753401593 InChI=1S/C13H24O2/c1-5-13(14)15-10-9-12(4)8-6-7-11(2)3/h7,12H,5-6,8-10H2,1-4H3 448.0;348.0;796.0;696.0;1291.0 2 57.0691:C([C])([C])=[C];83.0861:[C]([C][C])=C([C])[C];95.0858:[C]([C][C][C][C])=[C][C];97.1005:[C]([C][C][C][C])=[C][C];125.0941:[C]([C])[C]O[C][C][C]([C])[C] 212.177630008 CNP0196713 C13H24O2 57.0691:[C4H7+H]+H+;83.0861:[C6H11]+;95.0858:[C7H12-H]+;97.1005:[C7H12]+H+;125.0941:[C8H15O-2H]+ UHFFFAOYSA POPNTVRHTZDEBW 98.18339534347987 57.0691_237.3;83.0861_199.8;95.0858_457.9;97.1005_399.6;125.0941_191.5 5 35 883 883_CNP0196713 0.8500947287136181 0.3634401057096384 InChI=1S/C13H24O2/c1-10(2)6-8-13(4,5)12-14-9-7-11(3)15-12/h6,11-12H,7-9H2,1-5H3 448.0;1332.0;796.0;696.0;1068.0 2 57.0691:C([C])([C])=[C];83.0861:[C]([C])C([C])([C])[C];95.0858:[C]([C]=[C][C])[C]([C])[C];97.1005:[C]([C]=[C][C])[C]([C])[C];125.0941:[C]([C]=[C][C])C([C])([C])[C][O] 212.177630008 CNP0066189 C13H24O2 57.0691:[C4H7+H]+H+;83.0861:[C6H10]+H+;95.0858:[C7H12-H]+;97.1005:[C7H12]+H+;125.0941:[C8H13O]+ UHFFFAOYSA QLBAUSZFMAQPMI 91.6631025360938 57.0691_237.3;83.0861_199.8;95.0858_457.9;97.1005_399.6;125.0941_191.5 5 35 883 883_CNP0066189 0.571319409230206 0.3593422032784945 InChI=1S/C13H24O2/c1-5-13(14)15-12-8-10(4)6-7-11(12)9(2)3/h9-12H,5-8H2,1-4H3 696.0;796.0;808.0;708.0;1256.0 2 57.0691:[C]([C])([C])[C];83.0861:[C]([C])[C][C]([C])[C];95.0858:[C]1[C][C]([C])[C][C][C]1;97.1005:[C]1[C][C]([C])[C][C][C]1;125.0941:[C]([C])[C]([C]([C])[C])[C]([C])[O] 212.177630008 CNP0083181 C13H24O2 57.0691:[C4H8]+H+;83.0861:[C6H12-H]+;95.0858:[C7H12-H]+;97.1005:[C7H12]+H+;125.0941:[C8H15O-2H]+ UHFFFAOYSA PELLUIPPBKHUAB 90.62957199054372 57.0691_237.3;83.0861_199.8;95.0858_457.9;97.1005_399.6;125.0941_191.5 5 35 883 883_CNP0083181 0.8084923593686264 0.3473371633782611 InChI=1S/C13H24O2/c1-4-6-7-12(14)11-8-9-15-13(3,5-2)10-11/h11H,4-10H2,1-3H3 348.0;1056.0;1256.0;1056.0;796.0 2 57.0691:[C]([C])[C][C];83.0861:[C]([C])[C]([C])[C][C];95.0858:[C]([C])[C]([C])[C][C][C];97.1005:[C]([C])[C]([C])[C][C][C];125.0941:[C]([C])[C][C]C([C]([C])[C])=O 212.177630008 CNP0362479 C13H24O2 57.0691:[C4H9]+;83.0861:[C6H11]+;95.0858:[C7H13-2H]+;97.1005:[C7H13]+;125.0941:[C8H14O-H]+ UHFFFAOYSA LTSVEJHWYHDQFV 87.60178505663791 57.0691_237.3;83.0861_199.8;95.0858_457.9;97.1005_399.6;125.0941_191.5 5 35 883 883_CNP0362479 0.7203309316852065 0.3227594015326877 InChI=1S/C13H24O2/c1-3-5-11-7-9-13(14-11)10-8-12(15-13)6-4-2/h11-12H,3-10H2,1-2H3 708.0;808.0;1528.0;1428.0;808.0 2 57.0691:[C]([C])[C][C];83.0861:[C]([C])[C][C][C][C];95.0858:[C]([C])[C][C][C][C][C];97.1005:[C]([C])[C][C][C][C][C];125.0941:[C]([C])[C][C]1[C][C][C]([C])O1 212.177630008 CNP0274890 C13H24O2 57.0691:[C4H8]+H+;83.0861:[C6H12-H]+;95.0858:[C7H12-H]+;97.1005:[C7H12]+H+;125.0941:[C8H14O-H]+ UHFFFAOYSA LPKNCNDPYXUXOL 81.40303629785792 57.0691_237.3;83.0861_199.8;95.0858_457.9;97.1005_399.6;125.0941_191.5 5 35 883 883_CNP0274890 0.564626498206767 0.2692803824616152 InChI=1S/C13H24O2/c1-5-8-9-10-12(7-3)15-13(14)11(4)6-2/h6,12H,5,7-10H2,1-4H3 348.0;808.0;808.0;1091.0 2 57.0691:[C]([C])[C][C];83.0861:[C]([C])[C][C][C][C];97.1005:[C]([C])[C][C][C][C][C];125.0941:[C]([C])=C([C])[C]O[C][C][C] 212.177630008 CNP0002798 C13H24O2 57.0691:[C4H9]+;83.0861:[C6H12-H]+;97.1005:[C7H14-H]+;125.0941:[C8H13O]+ UHFFFAOYSA LMBAQNNBRWRROG 67.91511151567164 57.0691_237.3;83.0861_199.8;97.1005_399.6;125.0941_191.5 4 35 883 883_CNP0002798 0.6717161147441871 1.0 InChI=1S/C12H16O4/c1-7(2)4-5-12-9(13)6-8(15-3)10(14)11(12)16-12/h4,6,10-11,14H,5H2,1-3H3 808.0;1868.0;1044.0;808.0;1516.0;1416.0;1616.0;1308.0;1504.0;1868.0;796.0;908.0 2 79.0535:[C]([C]=C([C])[C])[C];93.0705:[C]([C]=C([C])[C])[C][C];95.0856:[C]([C]=C([C])[C])[C][C];97.1018:[C]([C]=C([C])[C])[C][C];99.0442:[C]([C])[C]1[C]([C][O])O1;101.0596:C(=[C])([C]([C])[O])O[C];105.0456:[C]([C]O[C])([C][O])[O];109.0638:[C]([C]=C([C])[C])[C]1[C]O1;120.9806:[C]1=[C]C([C]2[C]([C]1[O])O2)=O;138.9911:C1(=[C]C([C]2[C]([C]1[O])O2)=O)[O];141.0505:C(=[C])([C]([C]1[C]([C])O1)[O])O[C];153.0083:C1(=[C]C(C2([C])[C]([C]1[O])O2)=O)[O] 224.104858992 CNP0355112 C12H16O4 79.0535:[C6H9-2H]+;93.0705:[C7H10-H]+;95.0856:[C7H10]+H+;97.1018:[C7H10+2H]+H+;99.0442:[C5H6O2]+H+;101.0596:[C5H7O2+H]+H+;105.0456:[C4H6O3+2H]+H+;109.0638:[C7H10O-H]+;120.9806:[C6H3O3-2H]+;138.9911:[C6H4O4-H]+;141.0505:[C7H9O3]+;153.0083:[C7H6O4-H]+ UHFFFAOYSA YUODRAVGLILWNO 193.4311337581112 79.0535_211.3;93.0705_230.5;95.0856_178.7;97.1018_134.5;99.0442_98.0;101.0596_186.4;105.0456_121.0;109.0638_123.0;120.9806_384.2;138.9911_345.8;141.0505_86.5;153.0083_176.7 12 26 1013 1013_CNP0355112 0.9879402050308621 0.9902829670613864 InChI=1S/C12H16O4/c1-8(2)3-4-10(12(14)15)5-9-6-11(13)16-7-9/h3,6,10H,4-5,7H2,1-2H3,(H,14,15) 896.0;1256.0;1056.0;1256.0;896.0;696.0;796.0;448.0;1060.0;708.0;1408.0;1056.0 2 79.0535:[C]([C]=C([C])[C])[C];93.0705:[C]([C]=C([C])[C])[C][C];95.0856:[C]([C]=C([C])[C])[C][C];97.1018:[C]([C]=C([C])[C])[C][C];99.0442:C1([C])=[C]C(=O)O[C]1;101.0596:[C]([C])[C]([C])C(=O)[O];109.0638:[C]([C]=C([C])[C])[C][C]=O;109.1024:[C]([C]=C([C])[C])[C][C][C];135.1175:[C]([C]=C([C])[C])[C][C]C(=[C])[C];138.9911:[C]([C][C]C(=O)[O])=[C]C(=O)[O];141.0505:C([C][C]([C])C(=O)[O])(=[C])[C][O];153.0083:[C]([C][C]([C])C(=O)[O])=[C]C(=O)[O] 224.104858992 CNP0292647 C12H16O4 79.0535:[C6H9-2H]+;93.0705:[C7H11-2H]+;95.0856:[C7H11]+;97.1018:[C7H11+H]+H+;99.0442:[C5H5O2+H]+H+;101.0596:[C5H7O2+H]+H+;109.0638:[C7H9O]+;109.1024:[C8H11+H]+H+;135.1175:[C10H14]+H+;138.9911:[C6H5O4-2H]+;141.0505:[C7H9O3]+;153.0083:[C7H7O4-2H]+ UHFFFAOYSA XXPVXRYPOYQVHN 191.5515570600303 79.0535_211.3;93.0705_230.5;95.0856_178.7;97.1018_134.5;99.0442_98.0;101.0596_186.4;109.0638_123.0;109.1024_121.0;135.1175_134.5;138.9911_345.8;141.0505_86.5;153.0083_176.7 12 26 1013 1013_CNP0292647 0.9833309844035997 0.9883091324204044 InChI=1S/C12H16O4/c1-2-3-4-9-7-5-6-8(13)11(14)10(7)12(15)16-9/h4,8,11,13-14H,2-3,5-6H2,1H3 1768.0;1504.0;1404.0;1604.0;1868.0;1144.0;1308.0;1404.0;1320.0;1244.0;1408.0;708.0;1044.0 2 79.0535:[C]([C])[C][C]=[C][C];91.0545:[C]([C])[C][C]=[C][C]=[C];93.0705:[C]([C])[C][C]=[C][C]=[C];95.0856:[C]([C])[C][C]=[C][C]=[C];97.1018:[C]([C])[C][C]=[C][C][C];99.0442:[C]([C])[C]=[C]O[C]=O;101.0596:[C]([C])[C]([C]([C])[O])[O];109.0638:[C]([C])[C][C]=C([C]=[C])[O];109.1024:[C]([C])[C][C]=[C][C][C][C];120.9806:C1(=[C])[C]=C([C][O])C(=O)O1;138.9911:[C]1[C]=C([C]([C][O])[O])C(=O)O1;141.0505:[C]1[C][C]=C([C]([C]1[O])[O])[C]=O;153.0083:C1(=[C])[C]=C([C]([C][O])[O])C(=O)O1 224.104858992 CNP0136413 C12H16O4 79.0535:[C6H8-H]+;91.0545:[C7H8-H]+;93.0705:[C7H8]+H+;95.0856:[C7H8+2H]+H+;97.1018:[C7H10+2H]+H+;99.0442:[C5H5O2+H]+H+;101.0596:[C5H8O2]+H+;109.0638:[C7H8O]+H+;109.1024:[C8H12]+H+;120.9806:[C6H3O3-2H]+;138.9911:[C6H4O4-H]+;141.0505:[C7H8O3]+H+;153.0083:[C7H5O4]+ UHFFFAOYSA DQNGMIQSXNGHOA 191.1697559875741 79.0535_211.3;91.0545_269.0;93.0705_230.5;95.0856_178.7;97.1018_134.5;99.0442_98.0;101.0596_186.4;109.0638_123.0;109.1024_121.0;120.9806_384.2;138.9911_345.8;141.0505_86.5;153.0083_176.7 13 26 1013 1013_CNP0136413 0.9822235519081342 0.9168967500609396 InChI=1S/C12H16O4/c1-2-7-3-4-9-10(11(7)14)12(15)8(5-13)6-16-9/h6-7,11,13-14H,2-5H2,1H3 1256.0;1504.0;1404.0;1604.0;1404.0;1604.0;1244.0;1056.0;1268.0;1244.0;1244.0;1156.0;796.0 2 79.0535:[C]([C])[C]([C][C])[C];93.0705:[C]([C])[C][C][C][c][c];95.0856:[C]([C])[C][C][C][c][c];97.1018:[C]([C])[C][C][C][c][c];99.0442:[C]([C])c([c][C][O])o;101.0596:[C]([C])c([c][C][O])o;102.97:[c]1[c]oc([C])[c]c1=O;109.0638:[C]1[C][C]([C])[C]([c][c]1)[O];109.1024:[C]([C])[C]1[C][C][c][c][C]1;116.9865:[C]([C])c1[c]c([c][c]o1)=O;120.9806:[c]1[c]o[c]c([C][O])c1=O;141.0505:[C]1[C][C][C](c(c1o)c=O)[O];153.0083:c1([C][O])[c]o[c]c([C][O])c1=O 224.104858992 CNP0228289 C12H16O4 79.0535:[C6H9-2H]+;93.0705:[C7H10-H]+;95.0856:[C7H10]+H+;97.1018:[C7H10+2H]+H+;99.0442:[C5H6O2]+H+;101.0596:[C5H6O2+2H]+H+;102.97:[C6HO2-2H]+;109.0638:[C7H9O]+;109.1024:[C8H10+2H]+H+;116.9865:[C7H3O2-2H]+;120.9806:[C6H3O3-2H]+;141.0505:[C7H7O3+H]+H+;153.0083:[C7H6O4-H]+ UHFFFAOYSA BFQQKLXDPGTJKC 177.35637790341508 79.0535_211.3;93.0705_230.5;95.0856_178.7;97.1018_134.5;99.0442_98.0;101.0596_186.4;102.97_269.0;109.0638_123.0;109.1024_121.0;116.9865_84.5;120.9806_384.2;141.0505_86.5;153.0083_176.7 13 26 1013 1013_CNP0228289 0.9584860162315256 0.8933812327442017 InChI=1S/C12H16O4/c1-2-3-4-5-8-6-9(13)7-10(14)11(8)12(15)16/h6-7,13-14H,2-5H2,1H3,(H,15,16) 1772.0;1672.0;1572.0;348.0;1672.0;1324.0;1224.0;1672.0;1572.0;1672.0;1784.0 2 79.0535:[C]([C])[C][C][c][c];93.0705:[C]([C])[C][C][C][c][c];95.0856:[C]([C])[C][C][C][c][c];97.1018:[C]([C])[C][C][C][c][c];99.0442:[C]([C])[c][c]C(=O)[O];109.0638:[C]([C])[C][c][c]c([c])[O];109.1024:[C]([C])[C][C][C]c([c])[c];120.9806:[c]([c])[c]c([c]C(=O)[O])[O];138.9911:[c]([c]c(c([c])C(=O)[O])[O])[O];141.0505:[C]([C])[C][c]c([c][O])C(=O)[O];153.0083:[c]1[c]c([c]c(c1C(=O)[O])[O])[O] 224.104858992 CNP0321110 C12H16O4 79.0535:[C6H9-2H]+;93.0705:[C7H10-H]+;95.0856:[C7H12-H]+;97.1018:[C7H12]+H+;99.0442:[C5H5O2+H]+H+;109.0638:[C7H9O]+;109.1024:[C8H11+H]+H+;120.9806:[C6H3O3-2H]+;138.9911:[C6H4O4-H]+;141.0505:[C7H8O3]+H+;153.0083:[C7H5O4]+ UHFFFAOYSA SXFKFRRXJUJGSS 172.80774472792996 79.0535_211.3;93.0705_230.5;95.0856_178.7;97.1018_134.5;99.0442_98.0;109.0638_123.0;109.1024_121.0;120.9806_384.2;138.9911_345.8;141.0505_86.5;153.0083_176.7 11 26 1013 1013_CNP0321110 1.0 0.8846711134190588 InChI=1S/C12H16O4/c1-3-4-5-10(14)9-6-8(13)7-11(16-2)12(9)15/h6-7,10,14H,3-5H2,1-2H3 1520.0;1144.0;708.0;1156.0;1056.0;1256.0;1060.0;1508.0;808.0;1320.0;808.0 2 79.0535:[C]([C])[C][C][C][C];93.0705:[C]([C])[C][C][C][C]=[C];95.0856:[C]([C])[C][C][C][C]=[C];97.1018:[C]([C])[C][C][C][C]=[C];99.0442:C([C])([C]=[C]O[C])=O;101.0596:[C]([C])[C]([C][C]=O)[O];102.97:C1([C]=[C]C([C]=[C]1)=O)=O;109.0638:[C]([C])[C][C][C][C][C]=O;120.9806:C1([C]=[C]C(C(=[C]1)[O])=O)=O;141.0505:[C]([C])[C](C(=[C][C]=O)[C]=O)[O];153.0083:C1([C]=C([C][O])C(C(=[C]1)[O])=O)=O 224.104858992 CNP0078442 C12H16O4 79.0535:[C6H9-2H]+;93.0705:[C7H10-H]+;95.0856:[C7H10]+H+;97.1018:[C7H10+2H]+H+;99.0442:[C5H5O2+H]+H+;101.0596:[C5H6O2+2H]+H+;102.97:[C6O2-H]+;109.0638:[C7H9O]+;120.9806:[C6H2O3-H]+;141.0505:[C7H7O3+H]+H+;153.0083:[C7H4O4]+H+ UHFFFAOYSA QEYTVHCFIMCNLT 171.12293647169912 79.0535_211.3;93.0705_230.5;95.0856_178.7;97.1018_134.5;99.0442_98.0;101.0596_186.4;102.97_269.0;109.0638_123.0;120.9806_384.2;141.0505_86.5;153.0083_176.7 11 26 1013 1013_CNP0078442 0.9320161791803254 0.8254416550466847 InChI=1S/C12H16O4/c1-5-6(2)10(13)9-11(14)7(3)8(4)16-12(9)15/h6,8,14H,3,5H2,1-2,4H3 1056.0;1903.0;448.0;696.0;696.0;1072.0;1056.0;1256.0 2 79.0535:[C]([C])[C]([C])[C][C];99.0442:[C](=[C])[C]([C])O[C]=O;101.0596:C(=[C])([C]([C])[O])[C][O];109.0638:[C]([C])[C]([C])C([C]=[C])=O;120.9806:[C](=[C])C(=C([C]=O)[C]=O)[O];138.9911:[C](=[C])C(=C([C]=O)C(=O)[O])[O];141.0505:C1(=[C])[C]([C])OC([C]=C1[O])=O;153.0083:C1(=[C])[C]OC(C([C]=O)=C1[O])=O 224.104858992 CNP0192851 C12H16O4 79.0535:[C6H9-2H]+;99.0442:[C5H6O2]+H+;101.0596:[C5H7O2+H]+H+;109.0638:[C7H8O]+H+;120.9806:[C6H3O3-2H]+;138.9911:[C6H3O4]+;141.0505:[C7H7O3+H]+H+;153.0083:[C7H4O4]+H+ UHFFFAOYSA MBIXEABLQIFDCJ 159.66611518685195 79.0535_211.3;99.0442_98.0;101.0596_186.4;109.0638_123.0;120.9806_384.2;138.9911_345.8;141.0505_86.5;153.0083_176.7 8 26 1013 1013_CNP0192851 0.9019048366088508 0.8036764092680679 InChI=1S/C12H16O4/c1-4-7(2)10(13)5-9-6-11(14)8(3)12(15)16-9/h6-7,14H,4-5H2,1-3H3 1408.0;448.0;696.0;1915.0;1715.0;1815.0;1072.0;1520.0;1056.0;1451.0 2 93.0705:[C]([C])[C]([C])[C][C][c];95.0856:[C]([C])[C]([C])[C][C][c];97.1018:[C]([C])[C]([C])[C][C][c];99.0442:c([C])(c([c])[O])c=O;101.0596:[C]([C])C([C][c]o)=O;109.0638:[C]([C])([C])C([C][c][c])=O;109.1024:[C]([C])[C]([C])[C][C][c][c];138.9911:c([C][C]=O)([c][c][O])oc=O;141.0505:c1([C])c([c]c([C])oc1=O)[O];153.0083:c1([C][C]=O)[c]c([c]c(=O)o1)[O] 224.104858992 CNP0330677 C12H16O4 93.0705:[C7H11-2H]+;95.0856:[C7H11]+;97.1018:[C7H11+H]+H+;99.0442:[C5H5O2+H]+H+;101.0596:[C5H6O2+2H]+H+;109.0638:[C7H9O]+;109.1024:[C8H12]+H+;138.9911:[C6H4O4-H]+;141.0505:[C7H7O3+H]+H+;153.0083:[C7H4O4]+H+ UHFFFAOYSA CRWYBXBKGMHTRM 155.45603901937017 93.0705_230.5;95.0856_178.7;97.1018_134.5;99.0442_98.0;101.0596_186.4;109.0638_123.0;109.1024_121.0;138.9911_345.8;141.0505_86.5;153.0083_176.7 10 26 1013 1013_CNP0330677 0.9025468534411938 0.7772355628333366 InChI=1S/C12H16O4/c1-2-7-3-4-10(14)9-5-8(6-13)12(15)16-11(7)9/h5,7,11,13-14H,2-4,6H2,1H3 1604.0;1420.0;1144.0;796.0;1392.0;1492.0;1056.0;1268.0;1244.0 2 79.0535:[C]([C])[C][C][C][C];99.0442:[C]([C])[C][C]O[C]=O;101.0596:[C]([C])[C][C]O[C]=O;109.0638:[C]1[C][C]([C])[C][C]=C1[O];109.1024:[C]([C])[C]1[C][C][C]=[C][C]1;120.9806:[C]1=[C]C(=[C][O])[C]OC1=O;138.9911:C(=[C][C]=[C][O])([C][O])C(=O)[O];141.0505:[C]1[C][C][C]([C]=C1[O])O[C]=O;153.0083:C1(=[C]C(=[C][O])[C]OC1=O)[C][O] 224.104858992 CNP0355000 C12H16O4 79.0535:[C6H8-H]+;99.0442:[C5H7O2]+;101.0596:[C5H7O2+H]+H+;109.0638:[C7H9O]+;109.1024:[C8H10+2H]+H+;120.9806:[C6H3O3-2H]+;138.9911:[C6H5O4-2H]+;141.0505:[C7H7O3+H]+H+;153.0083:[C7H6O4-H]+ UHFFFAOYSA KPDHBJMYFIFZIJ 150.34155611597598 79.0535_211.3;99.0442_98.0;101.0596_186.4;109.0638_123.0;109.1024_121.0;120.9806_384.2;138.9911_345.8;141.0505_86.5;153.0083_176.7 9 26 1013 1013_CNP0355000 0.8778246000118056 0.740397914720345 InChI=1S/C12H16O4/c1-12(7-6-10(13)16-12)9-4-2-8(3-5-9)11(14)15/h2,9H,3-7H2,1H3,(H,14,15) 796.0;1404.0;1868.0;1504.0;1404.0;348.0;448.0;908.0;808.0;1156.0;1056.0 2 79.0535:[C]1[C]=[C][C][C][C]1;93.0705:[C]([C])[C]([C][C])[C][C];95.0856:[C]([C])[C]([C])[C]([C])[C];97.1018:[C]([C])[C]([C])[C]([C])[C];99.0442:[C]1[C]C(=O)O[C]1[C];101.0596:[C]1[C]C(=O)O[C]1[C];105.0335:[C]1[C]=C([C][C][C]1)[C]=O;109.0638:[C]1[C]=C([C][C][C]1)[C]=O;109.1024:[C]1[C]=[C][C][C][C]1[C][C];135.1175:[C]1[C]=[C][C][C][C]1[C]([C])[C][C];141.0505:[C]([C]=[C]C(=O)[O])[C][C]([C])[O] 224.104858992 CNP0173541 C12H16O4 79.0535:[C6H8-H]+;93.0705:[C7H11-2H]+;95.0856:[C7H12-H]+;97.1018:[C7H12]+H+;99.0442:[C5H7O2]+;101.0596:[C5H7O2+H]+H+;105.0335:[C7H7O-2H]+;109.0638:[C7H7O+H]+H+;109.1024:[C8H11+H]+H+;135.1175:[C10H14]+H+;141.0505:[C7H8O3]+H+ UHFFFAOYSA GCRYIBHWJUPUMP 143.21600807649767 79.0535_211.3;93.0705_230.5;95.0856_178.7;97.1018_134.5;99.0442_98.0;101.0596_186.4;105.0335_136.4;109.0638_123.0;109.1024_121.0;135.1175_134.5;141.0505_86.5 11 26 1013 1013_CNP0173541 0.8615908193884103 0.7369185504137561 InChI=1S/C12H16O4/c1-7(2)3-4-12-8(15-10(12)14)5-11(6-13)9(12)16-11/h3,8-9,13H,4-6H2,1-2H3 1244.0;1056.0;1244.0;1504.0;1404.0;1604.0;1144.0;1504.0;1404.0;1404.0 2 93.0705:[C]([C]=C([C])[C])[C][C];95.0856:[C]([C]=C([C])[C])[C][C];97.1018:[C]([C]=C([C])[C])[C][C];99.0442:[C]1([C])[C]([C])C(=O)O1;101.0596:[C][C][C]([C][O])O[C];109.0638:[C]([C]=C([C])[C])[C][C]=O;109.1024:[C]([C]=C([C])[C])[C][C][C];138.9911:[C]1([C][O])[C]([C]2[C]OC2=O)O1;141.0505:[C]1([C]C2([C][O])[C]([C]1[C])O2)[O];153.0083:[C]1([C][O])[C](C2([C])[C]OC2=O)O1 224.104858992 CNP0229485 C12H16O4 93.0705:[C7H10-H]+;95.0856:[C7H10]+H+;97.1018:[C7H10+2H]+H+;99.0442:[C5H5O2+H]+H+;101.0596:[C5H7O2+H]+H+;109.0638:[C7H9O]+;109.1024:[C8H12]+H+;138.9911:[C6H5O4-2H]+;141.0505:[C7H9O3]+;153.0083:[C7H7O4-2H]+ UHFFFAOYSA NOIVROLINHAPPT 142.54299069391666 93.0705_230.5;95.0856_178.7;97.1018_134.5;99.0442_98.0;101.0596_186.4;109.0638_123.0;109.1024_121.0;138.9911_345.8;141.0505_86.5;153.0083_176.7 10 26 1013 1013_CNP0229485 0.8578598267331667 0.7191649600672863 InChI=1S/C12H16O4/c1-4-5-8-6-9(15-2)7-10(16-3)11(8)12(13)14/h6-7H,4-5H2,1-3H3,(H,13,14) 1784.0;1572.0;1572.0;1684.0;1684.0;1584.0;1784.0;1224.0;1324.0;1784.0;1572.0 2 79.0535:[C]([C])[C]c([c])[c];91.0545:[C]([C])[C][c][c][c][c];93.0705:[C]([C])[C][c][c][c][c];95.0856:[C]([C])[C][c][c][c][c];99.0442:[c]([c][c]O[C])O[C];101.0596:[c]([c][c]O[C])O[C];105.0335:[C]([C])[C]c([c])[c][C]=O;109.0638:[C]([C])[c][c]c([c])O[C];138.9911:[c]([c]c([c]C(=O)[O])O[C])[O];141.0505:[C]([C])[c]c([c]O[C])C(=O)[O];153.0083:c([c])([c]c([c]C(=O)[O])O[C])[O] 224.104858992 CNP0339490 C12H16O4 79.0535:[C6H7]+;91.0545:[C7H8-H]+;93.0705:[C7H8]+H+;95.0856:[C7H8+2H]+H+;99.0442:[C5H7O2]+;101.0596:[C5H7O2+H]+H+;105.0335:[C7H7O-2H]+;109.0638:[C7H9O]+;138.9911:[C6H5O4-2H]+;141.0505:[C7H8O3]+H+;153.0083:[C7H6O4-H]+ UHFFFAOYSA XGIXMYBCHAOXRC 139.10889358492196 79.0535_211.3;91.0545_269.0;93.0705_230.5;95.0856_178.7;99.0442_98.0;101.0596_186.4;105.0335_136.4;109.0638_123.0;138.9911_345.8;141.0505_86.5;153.0083_176.7 11 26 1013 1013_CNP0339490 0.9434508043409647 0.7183474683091532 InChI=1S/C12H16O4/c1-7(2)4-5-9(13)11-10(14)6-8(3)16-12(11)15/h6-7,15H,4-5H2,1-3H3 696.0;1056.0;348.0;1903.0;1703.0;1803.0;1144.0 2 93.0705:[C]([C][C]([C])[C])[C][c];95.0856:[C]([C][C]([C])[C])[C][c];97.1018:[C]([C][C]([C])[C])[C][c];99.0442:c([C])([c])oc([c])[O];138.9911:[c]1[c]c(c([C]=O)c([O])o1)=O;141.0505:[C]([C][C][C])C([c]c([O])o)=O;153.0083:c1([C])[c]c(c([C]=O)c([O])o1)=O 224.104858992 CNP0009406 C12H16O4 93.0705:[C7H11-2H]+;95.0856:[C7H11]+;97.1018:[C7H11+H]+H+;99.0442:[C5H5O2+H]+H+;138.9911:[C6H2O4]+H+;141.0505:[C7H9O3]+;153.0083:[C7H5O4]+ UHFFFAOYSA KEFMUJJCHGSTPO 138.95076522730835 93.0705_230.5;95.0856_178.7;97.1018_134.5;99.0442_98.0;138.9911_345.8;141.0505_86.5;153.0083_176.7 7 26 1013 1013_CNP0009406 0.8715459103910205 0.7183279226543154 InChI=1S/C12H16O4/c1-3-5-8-6-9(13)7-10(14)11(8)12(15)16-4-2/h6-7,13-14H,3-5H2,1-2H3 1684.0;1584.0;1572.0;708.0;1684.0;1584.0;1784.0;1672.0;2167.0;1324.0 2 79.0535:[C]([C])[C][c][c][c];91.0545:[C]([C])[C][c][c][c][c];93.0705:[C]([C])[C][c][c][c][c];95.0856:[C]([C])[C][c][c][c][c];99.0442:[C]([C])OC([c][c])=O;101.0596:[C]([C])O[C][c][c][O];109.0638:[C]([C])[C][c][c]c([c])[O];138.9911:c([c])([c]c([c]C(=O)[O])[O])[O];141.0505:[C]([C])OC(c([c][C])[c][O])=O;153.0083:[c]1[c]c([c]c(c1C(=O)[O])[O])[O] 224.104858992 CNP0111951 C12H16O4 79.0535:[C6H7]+;91.0545:[C7H8-H]+;93.0705:[C7H8]+H+;95.0856:[C7H8+2H]+H+;99.0442:[C5H5O2+H]+H+;101.0596:[C5H6O2+2H]+H+;109.0638:[C7H10O-H]+;138.9911:[C6H4O4-H]+;141.0505:[C7H8O3]+H+;153.0083:[C7H4O4]+H+ UHFFFAOYSA HCWSSRCTMYFELV 138.94698448913306 79.0535_211.3;91.0545_269.0;93.0705_230.5;95.0856_178.7;99.0442_98.0;101.0596_186.4;109.0638_123.0;138.9911_345.8;141.0505_86.5;153.0083_176.7 10 26 1013 1013_CNP0111951 0.9142330003964014 0.7150004668826672 InChI=1S/C12H16O4/c1-7(2)4-5-9(13)11-10(14)6-8(3)16-12(11)15/h6-7,14H,4-5H2,1-3H3 696.0;1156.0;348.0;1903.0;1703.0;1803.0;1144.0 2 93.0705:[C]([C][C]([C])[C])[C][c];95.0856:[C]([C][C]([C])[C])[C][c];97.1018:[C]([C][C]([C])[C])[C][c];99.0442:[C]([C])C([c][c][O])=O;138.9911:[c]1[c]c(c([C]=O)c(=O)o1)[O];141.0505:c([C])([c]c([c]C([C])=O)[O])o;153.0083:c1([C])[c]c(c([C]=O)c(=O)o1)[O] 224.104858992 CNP0246458 C12H16O4 93.0705:[C7H11-2H]+;95.0856:[C7H11]+;97.1018:[C7H11+H]+H+;99.0442:[C5H5O2+H]+H+;138.9911:[C6H2O4]+H+;141.0505:[C7H7O3+H]+H+;153.0083:[C7H5O4]+ UHFFFAOYSA AJFJTORMMHWKFW 138.30335094669314 93.0705_230.5;95.0856_178.7;97.1018_134.5;99.0442_98.0;138.9911_345.8;141.0505_86.5;153.0083_176.7 7 26 1013 1013_CNP0246458 0.8660892395783811 0.7086034177517971 InChI=1S/C12H16O4/c1-6-7(2)16-5-9-8(6)4-10(13)12(3,15)11(9)14/h4,9,11,14-15H,5H2,1-3H3 1056.0;696.0;1880.0;1256.0;1680.0;1780.0;1420.0;1056.0;1244.0;960.0;1616.0 2 79.0535:C([C])(=[C][C])[C]=[C];91.0545:C([C])(=[C][C])[C][C][C];93.0705:C([C])(=[C][C])[C][C][C];95.0856:C([C])(=[C][C])[C][C][C];99.0442:C([C])(C([C])([C])[O])=O;101.0596:[C]([C])[C]([C]([C])[O])[O];105.0335:C1([C])=[C]C(=[C])[C][C]O1;109.0638:C1([C])=C([C])O[C][C][C]1;109.1024:C([C])(=[C][C])C(=[C])[C][C];141.0505:[C]1=[C]C(C([C])([C]([C]1)[O])[O])=O;153.0083:[C]1=[C]C([C]([C]([C]1[C][O])[O])[O])=O 224.104858992 CNP0260370 C12H16O4 79.0535:[C6H7]+;91.0545:[C7H9-2H]+;93.0705:[C7H9]+;95.0856:[C7H9+H]+H+;99.0442:[C5H5O2+H]+H+;101.0596:[C5H9O2]+;105.0335:[C7H7O-2H]+;109.0638:[C7H9O]+;109.1024:[C8H10+2H]+H+;141.0505:[C7H8O3]+H+;153.0083:[C7H7O4-2H]+ UHFFFAOYSA SFZUIGFAXCQTLI 137.06596248060262 79.0535_211.3;91.0545_269.0;93.0705_230.5;95.0856_178.7;99.0442_98.0;101.0596_186.4;105.0335_136.4;109.0638_123.0;109.1024_121.0;141.0505_86.5;153.0083_176.7 11 26 1013 1013_CNP0260370 0.8450817940896146 0.6749257708567977 InChI=1S/C12H16O4/c1-2-3-8-16-11(14)9-12(15)6-4-10(13)5-7-12/h4-7,15H,2-3,8-9H2,1H3 1256.0;1044.0;1244.0;796.0;348.0;708.0;1191.0 2 99.0442:[C]([C])[C]OC([C])=O;101.0596:[C]([C])[C][C]O[C]=O;105.0335:[C]1=[C]C([C]=[C][C]1[C])=O;109.0638:[C]1=[C][C][C]=[C]C1([C])[O];138.9911:[C](=[C][C]=O)[C]([C]C(=O)[O])[O];141.0505:[C](=[C])[C]([C]C(=O)O[C][C])[O];153.0083:[C](=[C][C]=O)[C]([C]C(=O)O[C])[O] 224.104858992 CNP0303379 C12H16O4 99.0442:[C5H8O2-H]+;101.0596:[C5H9O2]+;105.0335:[C7H5O]+;109.0638:[C7H7O+H]+H+;138.9911:[C6H5O4-2H]+;141.0505:[C7H9O3]+;153.0083:[C7H7O4-2H]+ UHFFFAOYSA DVSNLDWAUDAFNG 130.55165705939754 99.0442_98.0;101.0596_186.4;105.0335_136.4;109.0638_123.0;138.9911_345.8;141.0505_86.5;153.0083_176.7 7 26 1013 1013_CNP0303379 0.8292111038623511 0.6746637024578204 InChI=1S/C12H16O4/c1-7(2)4-5-9(13)11-10(14)6-8(3)16-12(11)15/h6-7,11H,4-5H2,1-3H3 696.0;1056.0;348.0;1539.0;1439.0;1144.0 2 95.0856:[C]([C][C]([C])[C])[C][C];97.1018:[C]([C][C]([C])[C])[C][C];99.0442:[C]([C])C([C][C]=O)=O;138.9911:[C]1=[C]C([C]([C]=O)C(=O)O1)=O;141.0505:[C]([C][C][C])C([C]C(=O)[O])=O;153.0083:C1([C])=[C]C([C]([C]=O)C(=O)O1)=O 224.104858992 CNP0076285 C12H16O4 95.0856:[C7H12-H]+;97.1018:[C7H12]+H+;99.0442:[C5H5O2+H]+H+;138.9911:[C6H2O4]+H+;141.0505:[C7H9O3]+;153.0083:[C7H5O4]+ UHFFFAOYSA WTGPGNLNHDAYHA 130.5009648718612 95.0856_178.7;97.1018_134.5;99.0442_98.0;138.9911_345.8;141.0505_86.5;153.0083_176.7 6 26 1013 1013_CNP0076285 0.8286877439433975 0.6727115513829135 InChI=1S/C10H15F3O2/c1-6-3-4-8(5-7(6)2)15-9(14)10(11,12)13/h6-8H,3-5H2,1-2H3 796.0;1639.0;796.0;808.0;708.0;1044.0;1144.0 2 95.0856:[C]1[C][C][C]([C])[C][C]1;97.1018:[C]1[C][C][C]([C])[C][C]1;99.0442:[C]([C])[C]([C])O[C]=O;101.0596:[C]([C])[C]([C])O[C]=O;138.9911:[C]([C])OC(C(F)(F)F)=O;141.0505:[C]([C])([C])O[C]C(F)(F)F;153.0083:[C]([C])([C])OC(C(F)(F)F)=O 224.10241438 CNP0328320 C10H15F3O2 95.0856:[C7H12-H]+;97.1018:[C7H12]+H+;99.0442:[C5H7O2]+;101.0596:[C5H7O2+H]+H+;138.9911:[C4H3F3O2-H]+;141.0505:[C5H5F3O+2H]+H+;153.0083:[C5H5F3O2-H]+ UHFFFAOYSA VHHJIRFTBAIYAS 130.12335807617484 95.0856_178.7;97.1018_134.5;99.0442_98.0;101.0596_186.4;138.9911_345.8;141.0505_86.5;153.0083_176.7 7 26 1013 1013_CNP0328320 0.8245182535155243 0.671249858840326 InChI=1S/C12H16O4/c1-7(2)8-5-6-9(12(14)16-4)11(15-3)10(8)13/h5-7,13H,1-4H3 1784.0;1584.0;1224.0;1684.0;1684.0;1572.0;1672.0;1324.0;2167.0;1324.0 2 79.0535:[C]([C])([C])c([c])[c];91.0545:[c][c]c([C]([C])[C])[c];93.0705:[c]([c][c][C]([C])[C])[c];95.0856:[c]([c][c][C]([C])[C])[c];99.0442:[c]([c])[c]C(=O)O[C];101.0596:[c]([c][C]O[C])O[C];109.0638:[c][c]c([C]([C])[C])[c][O];138.9911:c([c])(c([c][O])[O])C(=O)O[C];141.0505:[c]([c])c([c]O[C])C(=O)O[C];153.0083:[c]([c])c(c([c][O])[O])C(=O)O[C] 224.104858992 CNP0236420 C12H16O4 79.0535:[C6H7]+;91.0545:[C7H8-H]+;93.0705:[C7H9]+;95.0856:[C7H9+H]+H+;99.0442:[C5H5O2+H]+H+;101.0596:[C5H6O2+2H]+H+;109.0638:[C7H10O-H]+;138.9911:[C6H5O4-2H]+;141.0505:[C7H8O3]+H+;153.0083:[C7H6O4-H]+ UHFFFAOYSA NYCNVIRWOMOART 129.84062123045635 79.0535_211.3;91.0545_269.0;93.0705_230.5;95.0856_178.7;99.0442_98.0;101.0596_186.4;109.0638_123.0;138.9911_345.8;141.0505_86.5;153.0083_176.7 10 26 1013 1013_CNP0236420 0.9039175385982842 0.6704971077776556 InChI=1S/C12H16O4/c1-9-4-2-5-10(13)6-3-7-11(14)8-12(15)16-9/h2-3,5,7,9,11,14H,4,6,8H2,1H3 1439.0;696.0;1539.0;1439.0;1451.0;1651.0;696.0;696.0;1056.0;696.0;1815.0 2 79.0535:[C](=[C])[C][C][C]=[C];91.0545:[C][C]=[C][C][C][C]=[C];93.0705:[C][C]=[C][C][C][C]=[C];95.0856:[C]([C]=[C][C][C])[C][C];97.1018:[C]([C]=[C][C][C])[C][C];99.0442:[C]([C]=[C][C][O])[C]=O;101.0596:[C]([C])([C])OC([C])=O;105.0335:[C](=[C])C([C][C]=[C][C])=O;109.0638:[C][C]=[C]C([C][C]=[C])=O;109.1024:[C]([C]=[C][C][C][C])[C][C];141.0505:[C]([C]=[C][C]=O)[C]([C])O[C]=O 224.104858992 CNP0356205 C12H16O4 79.0535:[C6H6]+H+;91.0545:[C7H8-H]+;93.0705:[C7H8]+H+;95.0856:[C7H10]+H+;97.1018:[C7H10+2H]+H+;99.0442:[C5H6O2]+H+;101.0596:[C5H8O2]+H+;105.0335:[C7H5O]+;109.0638:[C7H8O]+H+;109.1024:[C8H11+H]+H+;141.0505:[C7H8O3]+H+ UHFFFAOYSA BKNQGBKAJUUPBQ 129.6950157389664 79.0535_211.3;91.0545_269.0;93.0705_230.5;95.0856_178.7;97.1018_134.5;99.0442_98.0;101.0596_186.4;105.0335_136.4;109.0638_123.0;109.1024_121.0;141.0505_86.5 11 26 1013 1013_CNP0356205 0.8276895055805497 0.6653507408603069 InChI=1S/C12H16O4/c1-3-4-8-5-11-9(7-15-8)10(14-2)6-12(13)16-11/h6,8H,3-5,7H2,1-2H3 1068.0;1144.0;808.0;1156.0;1056.0;1068.0 2 99.0442:[C]1[C]c([c][C]O1)o;109.0638:[C]([C])[C]1[C][c][c][C]O1;120.9806:c1([C][O])[c][c]c(=O)o[c]1;138.9911:c1([C][O])c([c]c(=O)o[c]1)[O];141.0505:[C]1([C])[C]c([c][C]O1)oc=O;153.0083:c1([C][O])c([c]c(=O)o[c]1)O[C] 224.104858992 CNP0355868 C12H16O4 99.0442:[C5H5O2+H]+H+;109.0638:[C7H9O]+;120.9806:[C6HO3]+;138.9911:[C6H3O4]+;141.0505:[C7H7O3+H]+H+;153.0083:[C7H6O4-H]+ UHFFFAOYSA MTOZXGOYXQPCBP 128.6995481514084 99.0442_98.0;109.0638_123.0;120.9806_384.2;138.9911_345.8;141.0505_86.5;153.0083_176.7 6 26 1013 1013_CNP0355868 0.8359136062307877 0.6590242910974925 InChI=1S/C12H16O4/c1-3-4-8-5-6-9(14)12(16)10(8)11(15)7(2)13/h3-6,8,10-12,15-16H,1-2H3 796.0;696.0;1244.0;1244.0;1044.0;1144.0;1044.0;1144.0;696.0 2 79.0535:[C]([C])=[C][C][C]=[C];91.0545:[C]([C])=[C][C]([C]=[C])[C];93.0705:[C]([C])=[C][C]([C]=[C])[C];95.0856:[C]([C])=[C][C]([C]=[C])[C];99.0442:C([C])([C]([C][C])[O])=O;101.0596:C([C])([C]([C][C])[O])=O;109.0638:[C]([C])=[C][C][C]=[C][C]=O;141.0505:[C]1=[C][C][C]([C][O])[C](C1=O)[O];153.0083:[C](=[C])C([C]([C][C]([C]=O)[O])[O])=O 224.104858992 CNP0317008 C12H16O4 79.0535:[C6H8-H]+;91.0545:[C7H9-2H]+;93.0705:[C7H9]+;95.0856:[C7H9+H]+H+;99.0442:[C5H7O2]+;101.0596:[C5H7O2+H]+H+;109.0638:[C7H8O]+H+;141.0505:[C7H8O3]+H+;153.0083:[C7H7O4-2H]+ UHFFFAOYSA SSXSKRMBIBHWCM 127.47581580112347 79.0535_211.3;91.0545_269.0;93.0705_230.5;95.0856_178.7;99.0442_98.0;101.0596_186.4;109.0638_123.0;141.0505_86.5;153.0083_176.7 9 26 1013 1013_CNP0317008 0.8198709173260607 0.6480770372737022 InChI=1S/C12H16O4/c1-3-4-8-5-6-9(14)12(16)10(8)11(15)7(2)13/h3-8,10,12-13,16H,1-2H3 796.0;896.0;1244.0;1244.0;1044.0;1144.0;1044.0;1144.0;696.0 2 79.0535:[C]([C])=[C][C][C]=[C];91.0545:[C]([C])=[C][C]([C]=[C])[C];93.0705:[C]([C])=[C][C]([C]=[C])[C];95.0856:[C]([C])=[C][C]([C]=[C])[C];99.0442:[C]([C])(C([C][C])=O)[O];101.0596:[C]([C])(C([C][C])=O)[O];109.0638:[C]([C])=[C][C][C]=[C][C]=O;141.0505:[C]1=[C][C][C]([C]=O)[C](C1=O)[O];153.0083:[C](=[C])C([C]([C]C([C][O])=O)[O])=O 224.104858992 CNP0159965 C12H16O4 79.0535:[C6H8-H]+;91.0545:[C7H9-2H]+;93.0705:[C7H9]+;95.0856:[C7H9+H]+H+;99.0442:[C5H7O2]+;101.0596:[C5H7O2+H]+H+;109.0638:[C7H8O]+H+;141.0505:[C7H6O3+2H]+H+;153.0083:[C7H7O4-2H]+ UHFFFAOYSA HVMKQUCBQJNJSQ 125.35827608244992 79.0535_211.3;91.0545_269.0;93.0705_230.5;95.0856_178.7;99.0442_98.0;101.0596_186.4;109.0638_123.0;141.0505_86.5;153.0083_176.7 9 26 1013 1013_CNP0159965 0.8157157052960939 0.6323529183989463 InChI=1S/C12H16O4/c1-4-8-6-9(13)7(3)11(14)10(8)12(15)16-5-2/h6,13-14H,4-5H2,1-3H3 1784.0;1224.0;1684.0;1684.0;1584.0;1784.0;1224.0;2167.0;1324.0 2 91.0545:[C]([C])[c][c][c][c][C];93.0705:[C]([C])[c][c][c][c][C];95.0856:[C]([C])[c][c][c][c][C];99.0442:c([C])(c([c])[O])[c][O];101.0596:[C]([C])O[C][c][c][O];109.0638:[C]([C])[c][c]c([c][C])[O];138.9911:c([C])([c][O])c([c]C(=O)[O])[O];141.0505:[C]([C])OC([c]c([c][C])[O])=O;153.0083:c([C])(c([c])[O])c([c]C(=O)[O])[O] 224.104858992 CNP0247404 C12H16O4 91.0545:[C7H8-H]+;93.0705:[C7H8]+H+;95.0856:[C7H8+2H]+H+;99.0442:[C5H6O2]+H+;101.0596:[C5H6O2+2H]+H+;109.0638:[C7H10O-H]+;138.9911:[C6H5O4-2H]+;141.0505:[C7H9O3]+;153.0083:[C7H6O4-H]+ UHFFFAOYSA DNSCHDOSMCTZQT 122.31674194115854 91.0545_269.0;93.0705_230.5;95.0856_178.7;99.0442_98.0;101.0596_186.4;109.0638_123.0;138.9911_345.8;141.0505_86.5;153.0083_176.7 9 26 1013 1013_CNP0247404 0.8528926940016874 0.6239053012975143 InChI=1S/C12H16O4/c1-5-16-12(15)9-6(2)7(3)10(13)8(4)11(9)14/h13-14H,5H2,1-4H3 1784.0;1224.0;1772.0;1684.0;1584.0;1784.0;1672.0;2167.0;1324.0 2 91.0545:[c]([C])c([C])[c][c][C];93.0705:[c]([C])c([C])[c][c][C];95.0856:[c]([C])c([C])[c][c][C];99.0442:[c]([C])[c]C(=O)O[C];101.0596:[C]([C])O[C][c][c][O];109.0638:[c]([C])c([C])c([c][C])[O];138.9911:c([C])([c][O])c([c]C(=O)[O])[O];141.0505:[C]([C])OC(c([c][C])[c][O])=O;153.0083:c([C])([c][O])c([c]C(=O)O[C])[O] 224.104858992 CNP0118542 C12H16O4 91.0545:[C7H8-H]+;93.0705:[C7H8]+H+;95.0856:[C7H8+2H]+H+;99.0442:[C5H5O2+H]+H+;101.0596:[C5H6O2+2H]+H+;109.0638:[C7H10O-H]+;138.9911:[C6H5O4-2H]+;141.0505:[C7H9O3]+;153.0083:[C7H7O4-2H]+ UHFFFAOYSA NHKFCDQZJNYGKZ 120.68270978767416 91.0545_269.0;93.0705_230.5;95.0856_178.7;99.0442_98.0;101.0596_186.4;109.0638_123.0;138.9911_345.8;141.0505_86.5;153.0083_176.7 9 26 1013 1013_CNP0118542 0.8409599284137694 0.6129509168218333 InChI=1S/C12H16O4/c1-3-4-5-16-12(15)11-8(2)6-9(13)7-10(11)14/h6-7,13-14H,3-5H2,1-2H3 1684.0;1324.0;708.0;1572.0;348.0;708.0 2 99.0442:[C]([C])[C]OC([c])=O;101.0596:[C]([C])[C][C]O[C]=O;105.0335:c1([C])[c][c][c]c([c]1)[O];138.9911:c([c])([c]c([c]C(=O)[O])[O])[O];141.0505:[C]([C])[C][C]OC([c][c][O])=O;153.0083:[c]1[c]c([c]c(c1C(=O)[O])[O])[O] 224.104858992 CNP0144317 C12H16O4 99.0442:[C5H6O2]+H+;101.0596:[C5H9O2]+;105.0335:[C7H5O]+;138.9911:[C6H4O4-H]+;141.0505:[C7H10O3-H]+;153.0083:[C7H4O4]+H+ UHFFFAOYSA LOBYWCBIQXKGTC 118.56379077892096 99.0442_98.0;101.0596_186.4;105.0335_136.4;138.9911_345.8;141.0505_86.5;153.0083_176.7 6 26 1013 1013_CNP0144317 0.8344868128850486 0.6061402074856856 InChI=1S/C12H16O4/c1-7(2)8-5-6-9(12(14)16-4)10(13)11(8)15-3/h5-7,13H,1-4H3 1784.0;1584.0;1772.0;1684.0;1684.0;1572.0;1672.0;1324.0;1572.0 2 79.0535:[C]([C])([C])c([c])[c];91.0545:[c][c]c([C]([C])[C])[c];93.0705:[c]([c][c][C]([C])[C])[c];95.0856:[c]([c][c][C]([C])[C])[c];99.0442:[c]([c])[c]C(=O)O[C];109.0638:[c][c]c([C][C])[c]O[C];138.9911:c([c])(c([c][O])[O])C(=O)O[C];141.0505:[c]([c][c])c([c][O])C(=O)O[C];153.0083:[c]([c])c(c([c][O])[O])C(=O)O[C] 224.104858992 CNP0262314 C12H16O4 79.0535:[C6H7]+;91.0545:[C7H8-H]+;93.0705:[C7H9]+;95.0856:[C7H9+H]+H+;99.0442:[C5H5O2+H]+H+;109.0638:[C7H9O]+;138.9911:[C6H5O4-2H]+;141.0505:[C7H6O3+2H]+H+;153.0083:[C7H6O4-H]+ UHFFFAOYSA RHHIGWXDYNQKCV 117.24638755033293 79.0535_211.3;91.0545_269.0;93.0705_230.5;95.0856_178.7;99.0442_98.0;109.0638_123.0;138.9911_345.8;141.0505_86.5;153.0083_176.7 9 26 1013 1013_CNP0262314 0.8748956255266263 0.6041756704160487 InChI=1S/C12H16O4/c1-2-3-6-16-12(15)8-9-7-10(13)4-5-11(9)14/h4-5,7,13-14H,2-3,6,8H2,1H3 1784.0;1572.0;1684.0;796.0;348.0;708.0;2167.0 2 99.0442:[C]([C])[C]OC([C])=O;101.0596:[C]([C])[C][C]O[C]=O;105.0335:[c]1[c][c][c]c([C])c1[O];109.0638:[C]([C])[C][C]O[C][C][c];138.9911:c([c][c][O])([C]C(=O)[O])[c][O];141.0505:[C]([C])[C]OC([C][c][c][O])=O;153.0083:c([c][c][O])([C]C(=O)[O])c([c])[O] 224.104858992 CNP0119173 C12H16O4 99.0442:[C5H8O2-H]+;101.0596:[C5H9O2]+;105.0335:[C7H5O]+;109.0638:[C7H11O-2H]+;138.9911:[C6H5O4-2H]+;141.0505:[C7H9O3]+;153.0083:[C7H6O4-H]+ UHFFFAOYSA OBADRPDESHGLDQ 116.86638491764322 99.0442_98.0;101.0596_186.4;105.0335_136.4;109.0638_123.0;138.9911_345.8;141.0505_86.5;153.0083_176.7 7 26 1013 1013_CNP0119173 0.8159469462431282 0.6006027711079465 InChI=1S/C12H16O4/c1-6-5-10-9(7(2)12(15)16-10)4-3-8(6)11(13)14/h3,6-7,9-10H,4-5H2,1-2H3,(H,13,14) 1144.0;1404.0;1868.0;1504.0;1404.0;696.0;1060.0;1056.0;1256.0;1056.0 2 79.0535:[C][C]=[C][C]([C])[C];93.0705:[C]([C])[C]([C][C])[C][C];95.0856:[C]([C])[C][C][C][C][C];97.1018:[C]([C])[C][C][C][C][C];99.0442:[C]([C])C(=[C])C(=O)[O];101.0596:[C]([C])([C])[C]C(=O)[O];109.0638:[C][C]=C([C]([C])[C])[C]=O;109.1024:[C]1[C]=[C][C]([C])[C][C][C]1;135.1175:[C]1[C]=[C][C]([C])[C][C][C]1[C][C];141.0505:[C]([C])([C][C][O])C(=[C])C(=O)[O] 224.104858992 CNP0078617 C12H16O4 79.0535:[C6H8-H]+;93.0705:[C7H11-2H]+;95.0856:[C7H12-H]+;97.1018:[C7H12]+H+;99.0442:[C5H6O2]+H+;101.0596:[C5H7O2+H]+H+;109.0638:[C7H8O]+H+;109.1024:[C8H10+2H]+H+;135.1175:[C10H15]+;141.0505:[C7H9O3]+ UHFFFAOYSA APKHNFGELYOESS 116.17527495367344 79.0535_211.3;93.0705_230.5;95.0856_178.7;97.1018_134.5;99.0442_98.0;101.0596_186.4;109.0638_123.0;109.1024_121.0;135.1175_134.5;141.0505_86.5 10 26 1013 1013_CNP0078617 0.7930001990916349 0.5890261535969598 InChI=1S/C12H16O4/c1-11(2,15)5-4-8-6-10(14)12(3,16)7-9(8)13/h4-6,15-16H,7H2,1-3H3 1320.0;448.0;1156.0;1056.0;1256.0;960.0;1060.0;1520.0;796.0 2 79.0535:[C](=[C][C])[C]([C])[C];91.0545:[C](=[C][C]=[C])[C]([C])[C];93.0705:[C](=[C][C]=[C])[C]([C])[C];95.0856:[C](=[C][C]=[C])[C]([C])[C];99.0442:C([C])(C([C])([C])[O])=O;101.0596:C([C])(C([C])([C])[O])=O;105.0335:[C](=[C][C][C]=O)[C]([C])[C];109.0638:[C](=[C][C]=[C])C([C])([C])[O];141.0505:[C]1=[C]C(C([C])([C]C1=O)[O])=O 224.104858992 CNP0323418 C12H16O4 79.0535:[C6H7]+;91.0545:[C7H8-H]+;93.0705:[C7H8]+H+;95.0856:[C7H8+2H]+H+;99.0442:[C5H7O2]+;101.0596:[C5H7O2+H]+H+;105.0335:[C7H7O-2H]+;109.0638:[C7H10O-H]+;141.0505:[C7H7O3+H]+H+ UHFFFAOYSA YFSJQGDPFJQBQL 113.93599670343929 79.0535_211.3;91.0545_269.0;93.0705_230.5;95.0856_178.7;99.0442_98.0;101.0596_186.4;105.0335_136.4;109.0638_123.0;141.0505_86.5 9 26 1013 1013_CNP0323418 0.787365550567481 0.5799211039198063 InChI=1S/C12H16O4/c1-2-3-4-10-12(15)6-5-8(13)7-9(12)11(14)16-10/h7,10,15H,2-6H2,1H3 1044.0;1144.0;808.0;1044.0;1144.0;1268.0 2 99.0442:[C]([C])[C][C]O[C]=O;101.0596:[C]([C])[C][C]O[C]=O;116.9865:[C]1[C]C([C]=C([C]=O)[C]1)=O;138.9911:[C]([C]=C1C(=O)O[C][C]1[O])=O;141.0505:[C]([C])[C]1[C](C(=[C])C(=O)O1)[O];153.0083:[C]1[C]C([C]=C(C(=O)[O])[C]1[O])=O 224.104858992 CNP0350681 C12H16O4 99.0442:[C5H7O2]+;101.0596:[C5H7O2+H]+H+;116.9865:[C7H3O2-2H]+;138.9911:[C6H3O4]+;141.0505:[C7H7O3+H]+H+;153.0083:[C7H6O4-H]+ UHFFFAOYSA TWBZWZKEWXLOTH 112.17479662146356 99.0442_98.0;101.0596_186.4;116.9865_84.5;138.9911_345.8;141.0505_86.5;153.0083_176.7 6 26 1013 1013_CNP0350681 0.783147648455478 0.5798793430252812 InChI=1S/C12H16O4/c1-7(9(3)16-6-13)11-4-10(14)5-12(15)8(11)2/h4-7,9,14-15H,1-3H3 1672.0;1572.0;1684.0;1584.0;1784.0;1224.0;348.0;708.0;1572.0;1684.0 2 79.0535:[C]([C])c([c])[c][C];93.0705:[C]([C])([C][C])[c][c][C];95.0856:[C]([C])([C][C])[c][c][C];97.1018:[C]([C])([C][C])[c][c][C];99.0442:[c]([C])c([c][c][O])[O];101.0596:[C]([C])[C]([C])O[C]=O;105.0335:c1([C])[c][c][c][c]c1[O];109.0638:[C]([C])c([c])c([C])[c][O];109.1024:[C]([C])([C][C])c([c])[c][C];141.0505:[C]([C])([C][c][c][c][O])O[C]=O 224.104858992 CNP0225564 C12H16O4 79.0535:[C6H8-H]+;93.0705:[C7H10-H]+;95.0856:[C7H10]+H+;97.1018:[C7H10+2H]+H+;99.0442:[C5H6O2]+H+;101.0596:[C5H9O2]+;105.0335:[C7H5O]+;109.0638:[C7H9O]+;109.1024:[C8H11+H]+H+;141.0505:[C7H8O3]+H+ UHFFFAOYSA XUZKAVLWQWBRNE 112.16671876428882 79.0535_211.3;93.0705_230.5;95.0856_178.7;97.1018_134.5;99.0442_98.0;101.0596_186.4;105.0335_136.4;109.0638_123.0;109.1024_121.0;141.0505_86.5 10 26 1013 1013_CNP0225564 0.8143035604723254 0.573441785790592 InChI=1S/C12H16O4/c1-6(2)10-9(16-8(4)13)5-7(3)11(14)12(10)15/h5-6,14-15H,1-4H3 1684.0;1772.0;908.0;1672.0;1224.0;1772.0;1584.0;1684.0 2 79.0535:[C]([C])([C])[c][c][c];99.0442:c([C])([c])c([c][O])[O];101.0596:[C]([C])[c]c([c][O])[O];109.0638:[C]([C])([C])c([c][c])[c][O];109.1024:[C]([C])([C])[c][c][c][c][C];138.9911:C([C])(=O)O[c][c]c([c][O])[O];141.0505:c1([C])[c]c([c]c(c1[O])[O])[O];153.0083:[c]([c][c]OC([C])=O)c([c][O])[O] 224.104858992 CNP0303777 C12H16O4 79.0535:[C6H8-H]+;99.0442:[C5H6O2]+H+;101.0596:[C5H6O2+2H]+H+;109.0638:[C7H9O]+;109.1024:[C8H11+H]+H+;138.9911:[C6H5O4-2H]+;141.0505:[C7H6O3+2H]+H+;153.0083:[C7H6O4-H]+ UHFFFAOYSA LUQKEEYCYFXGGE 110.92149476975015 79.0535_211.3;99.0442_98.0;101.0596_186.4;109.0638_123.0;109.1024_121.0;138.9911_345.8;141.0505_86.5;153.0083_176.7 8 26 1013 1013_CNP0303777 0.84883290353465 0.5734119106474408 InChI=1S/C12H16O4/c1-6(2)10-9(14)5-7(3)12(11(10)15)16-8(4)13/h5-6,14-15H,1-4H3 1584.0;1772.0;908.0;1672.0;1224.0;1772.0;1572.0;1784.0 2 79.0535:[C]([C])([C])[c][c][c];99.0442:[c]([C])[c]OC([C])=O;101.0596:[C]([C])c([c][O])[c][O];109.0638:[C]([C])[c]c([c][c][C])[O];109.1024:[C]([C])([C])[c][c][c][c][C];138.9911:C([C])(=O)O[c]c([c][c][O])[O];141.0505:c1([C])[c]c([c]c(c1[O])[O])[O];153.0083:[c]([c][c][O])c([c][O])OC([C])=O 224.104858992 CNP0106358 C12H16O4 79.0535:[C6H7]+;99.0442:[C5H6O2]+H+;101.0596:[C5H6O2+2H]+H+;109.0638:[C7H9O]+;109.1024:[C8H10+2H]+H+;138.9911:[C6H5O4-2H]+;141.0505:[C7H6O3+2H]+H+;153.0083:[C7H6O4-H]+ UHFFFAOYSA YKPFWHJVEQXRMS 110.91571598693922 79.0535_211.3;99.0442_98.0;101.0596_186.4;109.0638_123.0;109.1024_121.0;138.9911_345.8;141.0505_86.5;153.0083_176.7 8 26 1013 1013_CNP0106358 0.8414568320320222 0.5724530038952851 InChI=1S/C12H16O4/c1-4-5-7(13)10-8(14)6-9(15)12(2,3)11(10)16/h6,15-16H,4-5H2,1-3H3 1044.0;696.0;1044.0;1144.0;1224.0;1967.0 2 99.0442:[C]([C])C([C]=[C][O])=O;101.0596:C([C])([C])([C][O])[C][O];109.0638:[C]([C])[C][C][C]C([C])=O;138.9911:C([C]=[C][O])(C([C]=O)=[C][O])=O;141.0505:[C]([C])[C]C(C([C]=O)=[C][O])=O;153.0083:C([C])(C(C([C]=[C][O])=O)=[C][O])=O 224.104858992 CNP0107440 C12H16O4 99.0442:[C5H5O2+H]+H+;101.0596:[C5H8O2]+H+;109.0638:[C7H8O]+H+;138.9911:[C6H3O4]+;141.0505:[C7H8O3]+H+;153.0083:[C7H5O4]+ UHFFFAOYSA QTASNIXUBFLXQO 110.73023356670144 99.0442_98.0;101.0596_186.4;109.0638_123.0;138.9911_345.8;141.0505_86.5;153.0083_176.7 6 26 1013 1013_CNP0107440 0.7772623438964925 0.5371358829169348 InChI=1S/C12H16O4/c1-8-4-5-10(15-2)6-9(13)7-11(8)12(14)16-3/h4-6,8,11H,7H2,1-3H3 1056.0;796.0;1256.0;696.0;696.0;1156.0;796.0 2 79.0535:[C](=[C][C][C])[C]=[C];99.0442:C([C]=[C]O[C])([C])=O;101.0596:[C]([C])[C]C(=O)O[C];105.0335:[C](=[C][C][C])[C]=[C][C]=O;109.0638:[C](=[C][C][C])C(=[C])O[C];141.0505:[C]([C])[C]([C][C]=O)C(=O)O[C];153.0083:C([C]=[C][O])([C][C]C(=O)O[C])=O 224.104858992 CNP0143882 C12H16O4 79.0535:[C6H6]+H+;99.0442:[C5H6O2]+H+;101.0596:[C5H8O2]+H+;105.0335:[C7H6O-H]+;109.0638:[C7H10O-H]+;141.0505:[C7H10O3-H]+;153.0083:[C7H7O4-2H]+ UHFFFAOYSA JJFGPKSBGIFXSO 103.89880281478678 79.0535_211.3;99.0442_98.0;101.0596_186.4;105.0335_136.4;109.0638_123.0;141.0505_86.5;153.0083_176.7 7 26 1013 1013_CNP0143882 0.7609242155186601 0.5325237067593207 InChI=1S/C12H16O4/c1-7(5-8(2)13)10-6-11(15-4)9(3)12(14)16-10/h5-6,8,13H,1-4H3 1332.0;448.0;1168.0;1068.0;1268.0;708.0;1520.0;808.0 2 79.0535:C([C])(=[C][C][C])[c];91.0545:C([C])(=[C][C][C])[c][c];93.0705:C([C])(=[C][C][C])[c][c];95.0856:C([C])(=[C][C][C])[c][c];99.0442:c([C])([c]O[C])c=O;101.0596:[C](=[C][C]([C])[O])[c]o;109.0638:C([C])(=[C][C]([C])[O])[c][c];141.0505:c1([C])c([c][c]oc1=O)O[C] 224.104858992 CNP0187211 C12H16O4 79.0535:[C6H7]+;91.0545:[C7H8-H]+;93.0705:[C7H8]+H+;95.0856:[C7H8+2H]+H+;99.0442:[C5H6O2]+H+;101.0596:[C5H6O2+2H]+H+;109.0638:[C7H10O-H]+;141.0505:[C7H7O3+H]+H+ UHFFFAOYSA FXQRSXWMFRVMOS 103.00666435152736 79.0535_211.3;91.0545_269.0;93.0705_230.5;95.0856_178.7;99.0442_98.0;101.0596_186.4;109.0638_123.0;141.0505_86.5 8 26 1013 1013_CNP0187211 0.7692391127365548 0.5325237067593207 InChI=1S/C12H16O4/c1-8(13)5-4-6-10-7-11(15-3)9(2)12(14)16-10/h4,6-8,13H,5H2,1-3H3 1332.0;448.0;1168.0;1068.0;1268.0;708.0;1520.0;808.0 2 79.0535:[C]([C]=[C][c])[C][C];91.0545:[C]([C]=[C][c][c])[C][C];93.0705:[C]([C]=[C][c][c])[C][C];95.0856:[C]([C]=[C][c][c])[C][C];99.0442:c([C])([c]O[C])c=O;101.0596:[C]([C]=[C][c]o)[C][O];109.0638:[C]([C]=[C][c][c])[C]([C])[O];141.0505:c1([C])c([c][c]oc1=O)O[C] 224.104858992 CNP0428983 C12H16O4 79.0535:[C6H7]+;91.0545:[C7H8-H]+;93.0705:[C7H8]+H+;95.0856:[C7H8+2H]+H+;99.0442:[C5H6O2]+H+;101.0596:[C5H6O2+2H]+H+;109.0638:[C7H10O-H]+;141.0505:[C7H7O3+H]+H+ UHFFFAOYSA FZRONMQCTKLDIC 103.00666435152736 79.0535_211.3;91.0545_269.0;93.0705_230.5;95.0856_178.7;99.0442_98.0;101.0596_186.4;109.0638_123.0;141.0505_86.5 8 26 1013 1013_CNP0428983 0.765224990467846 0.5256366126304103 InChI=1S/C12H16O4/c1-4-5-7(13)10-8(14)6-9(15)12(2,3)11(10)16/h10H,4-6H2,1-3H3 1044.0;696.0;1044.0;696.0;1539.0 2 99.0442:C([C])([C])([C]=O)[C]=O;109.0638:[C]([C])[C][C][C]C([C])=O;138.9911:C([C][C]=O)([C]([C]=O)[C]=O)=O;141.0505:[C]([C])[C]C([C]([C]=O)[C]=O)=O;153.0083:C([C])([C](C([C][C]=O)=O)[C]=O)=O 224.104858992 CNP0329604 C12H16O4 99.0442:[C5H6O2]+H+;109.0638:[C7H10O-H]+;138.9911:[C6H3O4]+;141.0505:[C7H8O3]+H+;153.0083:[C7H5O4]+ UHFFFAOYSA BNZBFYLKXOKGAO 101.67448592587338 99.0442_98.0;109.0638_123.0;138.9911_345.8;141.0505_86.5;153.0083_176.7 5 26 1013 1013_CNP0329604 0.7492762730366903 0.5086376037497271 InChI=1S/C12H16O4/c1-9(7-13)2-3-11-6-10(8-14)4-5-16-12(11)15/h2,4-6,11,13-14H,3,7-8H2,1H3 1156.0;448.0;1520.0;1320.0;1420.0;708.0;1268.0;1056.0 2 79.0535:[C]([C]=C([C])[C])[C];91.0545:[C]([C]=C([C])[C])[C][C];93.0705:[C]([C]=C([C])[C])[C][C];95.0856:[C]([C]=C([C])[C])[C][C];99.0442:[C](=[C]C(=[C])[C][O])[O];105.0335:[C]([C]=C([C])[C])[C][C]=O;109.0638:[C]=[C]C(=[C][C][C])[C][O];141.0505:[C]1=[C]C(=[C][C]C(=O)O1)[C][O] 224.104858992 CNP0108219 C12H16O4 79.0535:[C6H8-H]+;91.0545:[C7H9-2H]+;93.0705:[C7H9]+;95.0856:[C7H9+H]+H+;99.0442:[C5H6O2]+H+;105.0335:[C7H7O-2H]+;109.0638:[C7H9O]+;141.0505:[C7H7O3+H]+H+ UHFFFAOYSA QFVFHHAIWPKYPM 98.38634836531864 79.0535_211.3;91.0545_269.0;93.0705_230.5;95.0856_178.7;99.0442_98.0;105.0335_136.4;109.0638_123.0;141.0505_86.5 8 26 1013 1013_CNP0108219 0.74546000594458 0.5048870370692137 InChI=1S/C12H16O4/c1-12-5-4-9(14)11(16-7-6-13)8(12)2-3-10(12)15/h6,8,11H,2-5,7H2,1H3 1539.0;1044.0;1539.0;1439.0;1639.0;1044.0;1144.0;796.0;1439.0 2 79.0535:[C]1[C][C][C]([C])[C]1;93.0705:[C]1[C][C]C([C])([C])[C]1;95.0856:[C]1[C][C]C([C])([C])[C]1;97.1018:[C]1[C][C]C([C])([C])[C]1;99.0442:[C][C]C([C]O[C])=O;101.0596:[C][C]C([C]O[C])=O;109.0638:[C]1[C][C]C([C])([C])C1=O;109.1024:[C]1[C][C]C([C])([C][C])[C]1;141.0505:[C]([C]=O)O[C]([C][C])C([C])=O 224.104858992 CNP0344354 C12H16O4 79.0535:[C6H8-H]+;93.0705:[C7H10-H]+;95.0856:[C7H10]+H+;97.1018:[C7H10+2H]+H+;99.0442:[C5H7O2]+;101.0596:[C5H7O2+H]+H+;109.0638:[C7H10O-H]+;109.1024:[C8H12]+H+;141.0505:[C7H9O3]+ UHFFFAOYSA QHDZYIIFEBVIOF 97.66087200007152 79.0535_211.3;93.0705_230.5;95.0856_178.7;97.1018_134.5;99.0442_98.0;101.0596_186.4;109.0638_123.0;109.1024_121.0;141.0505_86.5 9 26 1013 1013_CNP0344354 0.7433795991882486 0.4969899394521038 InChI=1S/C12H16O4/c1-2-3-6-16-10-4-5-11(13)9(7-10)8-12(14)15/h4-5,7,13H,2-3,6,8H2,1H3,(H,14,15) 1784.0;1324.0;1684.0;1672.0;808.0;908.0 2 99.0442:[c]([c][c]O[C])[c][O];105.0335:[c]1[c][c][c]c([C])c1[O];109.0638:[c]1[c][c][c]c([C])c1[O];138.9911:c([c][c][O])([C]C(=O)[O])[c][O];141.0505:[c]([c])c(c([c])[C]C(=O)[O])[O];153.0083:c([c][c][O])([C]C(=O)[O])c([c])[O] 224.104858992 CNP0310362 C12H16O4 99.0442:[C5H5O2+H]+H+;105.0335:[C7H6O-H]+;109.0638:[C7H6O+2H]+H+;138.9911:[C6H5O4-2H]+;141.0505:[C7H7O3+H]+H+;153.0083:[C7H6O4-H]+ UHFFFAOYSA TUTWQVWAOIMZDH 96.13332745459547 99.0442_98.0;105.0335_136.4;109.0638_123.0;138.9911_345.8;141.0505_86.5;153.0083_176.7 6 26 1013 1013_CNP0310362 0.798720308222998 0.4925415015317556 InChI=1S/C12H16O4/c1-4-5-8-9(6-12(14)16-3)10(13)7-11(8)15-2/h4-5,7-9H,6H2,1-3H3 1056.0;1256.0;1256.0;1044.0;1144.0;1156.0;796.0 2 79.0535:[C]([C])=[C][C][C]=[C];99.0442:[C]([C]C(=O)O[C])[C];101.0596:[C]([C]C(=O)O[C])[C];105.0335:[C]([C])=[C][C][C]=[C][C]=O;109.0638:[C]([C])=[C][C]C(=[C])O[C];141.0505:[C]([C]C(=O)O[C])C([C]=[C])=O;153.0083:[C]([C]C(=O)O[C])C([C]=[C][O])=O 224.104858992 CNP0268953 C12H16O4 79.0535:[C6H6]+H+;99.0442:[C5H7O2]+;101.0596:[C5H7O2+H]+H+;105.0335:[C7H6O-H]+;109.0638:[C7H10O-H]+;141.0505:[C7H6O3+2H]+H+;153.0083:[C7H7O4-2H]+ UHFFFAOYSA WEXBONOFEQOHQL 95.27286106420996 79.0535_211.3;99.0442_98.0;101.0596_186.4;105.0335_136.4;109.0638_123.0;141.0505_86.5;153.0083_176.7 7 26 1013 1013_CNP0268953 0.7387463028604091 0.4792468665412248 InChI=1S/C12H16O4/c1-9(13)16-7-3-4-10-5-6-11(14)12(8-10)15-2/h5-6,8,14H,3-4,7H2,1-2H3 1572.0;1784.0;1584.0;1684.0;1224.0;348.0;708.0;1572.0 2 79.0535:[C]([C])c([c][c])[c];91.0545:[C]([C][C])c([c][c])[c];93.0705:[C]([C][C])c([c][c])[c];95.0856:[C]([C][C])c([c][c])[c];99.0442:c([c])(c([c])O[C])[O];101.0596:[C][C][C]OC([C])=O;105.0335:[c]1[c]c([C])[c][c]c1[O];109.0638:[c][c]c([C])[c][c]O[C] 224.104858992 CNP0149833 C12H16O4 79.0535:[C6H7]+;91.0545:[C7H9-2H]+;93.0705:[C7H9]+;95.0856:[C7H9+H]+H+;99.0442:[C5H6O2]+H+;101.0596:[C5H9O2]+;105.0335:[C7H5O]+;109.0638:[C7H8O]+H+ UHFFFAOYSA HWPCWZNRZMBRPO 92.70126474509132 79.0535_211.3;91.0545_269.0;93.0705_230.5;95.0856_178.7;99.0442_98.0;101.0596_186.4;105.0335_136.4;109.0638_123.0 8 26 1013 1013_CNP0149833 0.7931196421158146 0.4762370237909062 InChI=1S/C12H16O4/c1-7-8(2)16-12(15-7)9-4-5-10(13)11(6-9)14-3/h4-8,12-13H,1-3H3 2044.0;1080.0;1224.0;348.0;708.0;2044.0 2 99.0442:c([c])(c([c])O[C])[O];101.0596:[C]1([C])[C]([C])O[C]O1;105.0335:[c]1[c][c][c]c([c]1)O[C];109.0638:[C]([C])[C]([C])O[C][c][c];141.0505:[c]([c]c(c([c])[O])O[C])[C][O];153.0083:[c]1[c]c([c]c(c1[O])[O])[C]([O])[O] 224.104858992 CNP0203540 C12H16O4 99.0442:[C5H6O2]+H+;101.0596:[C5H9O2]+;105.0335:[C7H5O]+;109.0638:[C7H10O-H]+;141.0505:[C7H7O3+H]+H+;153.0083:[C7H5O4]+ UHFFFAOYSA JZJHVHUFPUYAJF 92.11906744946356 99.0442_98.0;101.0596_186.4;105.0335_136.4;109.0638_123.0;141.0505_86.5;153.0083_176.7 6 26 1013 1013_CNP0203540 0.7573152555341641 0.4729101613824004 InChI=1S/C12H16O4/c1-8(13)4-5-9-6-10(14)12(16-3)11(7-9)15-2/h6-7,14H,4-5H2,1-3H3 2067.0;908.0;2167.0;1967.0;2067.0;1224.0;1324.0;1784.0;1224.0 2 79.0535:[C]([C][C][C])[c][c];91.0545:[C]([C][C][C])c([c])[c];93.0705:[C]([C][C][C])c([c])[c];95.0856:[C]([C][C][C])c([c])[c];99.0442:c([c])([c]O[C])O[C];101.0596:c([c])([c]O[C])O[C];105.0335:[C]([C]C([C])=O)[c][c][c];109.0638:[C]([C]C([C])=O)c([c])[c];141.0505:[c]1[c]c(c(c([c]1)[O])O[C])[O] 224.104858992 CNP0336818 C12H16O4 79.0535:[C6H8-H]+;91.0545:[C7H9-2H]+;93.0705:[C7H9]+;95.0856:[C7H9+H]+H+;99.0442:[C5H7O2]+;101.0596:[C5H7O2+H]+H+;105.0335:[C7H7O-2H]+;109.0638:[C7H9O]+;141.0505:[C7H6O3+2H]+H+ UHFFFAOYSA HPJRLEYPKSKARF 91.47554868192906 79.0535_211.3;91.0545_269.0;93.0705_230.5;95.0856_178.7;99.0442_98.0;101.0596_186.4;105.0335_136.4;109.0638_123.0;141.0505_86.5 9 26 1013 1013_CNP0336818 0.795044796450377 0.4681534859077877 InChI=1S/C12H16O4/c1-3-9(14)4-5-10-6-7-11(16-10)12(15)8(2)13/h6-8,13H,3-5H2,1-2H3 2298.0;448.0;2198.0;2098.0;2298.0;1355.0;1903.0;1455.0;2198.0 2 79.0535:[C]([C])[C][C][C][c];93.0705:[C]([C])[C][C][C][c][c];95.0856:[C]([C])[C][C][C][c][c];97.1018:[C]([C])[C][C][C][c][c];99.0442:[C]([C])(C([c][c])=O)[O];101.0596:[C]([C]C([C])=O)[c]o;109.0638:[C]([C])C([C][C][c][c])=O;109.1024:[C]([C])[C][C][C][c][c][c];141.0505:[c]1[c][c]oc1C([C]([C])[O])=O 224.104858992 CNP0434008 C12H16O4 79.0535:[C6H9-2H]+;93.0705:[C7H10-H]+;95.0856:[C7H10]+H+;97.1018:[C7H10+2H]+H+;99.0442:[C5H6O2]+H+;101.0596:[C5H6O2+2H]+H+;109.0638:[C7H10O-H]+;109.1024:[C8H11+H]+H+;141.0505:[C7H7O3+H]+H+ UHFFFAOYSA SHVLDFMVBSKNIK 90.55545955195532 79.0535_211.3;93.0705_230.5;95.0856_178.7;97.1018_134.5;99.0442_98.0;101.0596_186.4;109.0638_123.0;109.1024_121.0;141.0505_86.5 9 26 1013 1013_CNP0434008 0.7433116175067664 0.4599024629588659 InChI=1S/C12H16O4/c1-7(13)11(15)5-12-8-3-2-4-10(14)9(8)6-16-12/h2-4,7,11-15H,5-6H2,1H3 2032.0;1572.0;1268.0;1168.0;808.0;808.0;1156.0;1672.0 2 79.0535:[c]([c][c])[c][c][C];91.0545:[c]1[c][c][c]c([C])[c]1;99.0442:[C]([C])[C]([C][C][O])[O];101.0596:[C]([C])([C]([C][C])[O])[O];105.0335:[c]1[c][c]c(c([C])[c]1)[O];105.0456:[C]([C][C][O])([C][O])[O];109.0638:[c]([c])c1[c][C]O[C]1[C];141.0505:[c]1[C]O[C]([C][C]([C][O])[O])[c]1 224.104858992 CNP0230196 C12H16O4 79.0535:[C6H5+H]+H+;91.0545:[C7H4+2H]+H+;99.0442:[C5H8O2-H]+;101.0596:[C5H10O2-H]+;105.0335:[C7H6O-H]+;105.0456:[C4H7O3+H]+H+;109.0638:[C7H7O+H]+H+;141.0505:[C7H9O3]+ UHFFFAOYSA VWNBIHJYLBWFKS 88.95945482828117 79.0535_211.3;91.0545_269.0;99.0442_98.0;101.0596_186.4;105.0335_136.4;105.0456_121.0;109.0638_123.0;141.0505_86.5 8 26 1013 1013_CNP0230196 0.76466021401157 0.454223948991783 InChI=1S/C12H16O4/c1-7-4-8-5-10(14-2)12(15-3)11(13)9(8)6-16-7/h5,7,13H,4,6H2,1-3H3 2044.0;1572.0;2144.0;1944.0;2044.0;1224.0;1324.0;1784.0;1224.0 2 79.0535:[C]([C])[C][c][c][C];91.0545:[C]([C])[C]c([c])[c][C];93.0705:[C]([C])[C]c([c])[c][C];95.0856:[C]([C])[C]c([c])[c][C];99.0442:c([c])([c]O[C])O[C];101.0596:c([c])([c]O[C])O[C];105.0335:[C]1([C])[C][c]c([C]O1)[c];109.0638:[C]1([C])[C]c([c])[c][C]O1;141.0505:c([c])(c(c([c])[O])O[C])O[C] 224.104858992 CNP0147564 C12H16O4 79.0535:[C6H8-H]+;91.0545:[C7H9-2H]+;93.0705:[C7H9]+;95.0856:[C7H9+H]+H+;99.0442:[C5H7O2]+;101.0596:[C5H7O2+H]+H+;105.0335:[C7H7O-2H]+;109.0638:[C7H9O]+;141.0505:[C7H8O3]+H+ UHFFFAOYSA HPQCCEMROSJHPU 87.86105343356705 79.0535_211.3;91.0545_269.0;93.0705_230.5;95.0856_178.7;99.0442_98.0;101.0596_186.4;105.0335_136.4;109.0638_123.0;141.0505_86.5 9 26 1013 1013_CNP0147564 0.7626001280529058 0.4516696799171465 InChI=1S/C12H16O4/c1-2-3-11(14)16-12-5-4-9(13)8-10(12)15-7-6-12/h4-5,10H,2-3,6-8H2,1H3 1044.0;1056.0;1056.0;1156.0;1268.0;1056.0 2 99.0442:[C]1[C][C]([C]([C])O1)[O];101.0596:[C]1[C][C]([C]([C])O1)[O];105.0335:[C]1=[C]C([C][C][C]1[C])=O;109.0638:[C](=[C])[C]1[C][C]O[C]1[C];141.0505:[C]([C])C(=O)O[C]1[C][C]O[C]1;153.0083:[C]1=[C]C([C][C]([C]1O[C]=O)[O])=O 224.104858992 CNP0286163 C12H16O4 99.0442:[C5H7O2]+;101.0596:[C5H7O2+H]+H+;105.0335:[C7H7O-2H]+;109.0638:[C7H9O]+;141.0505:[C7H9O3]+;153.0083:[C7H5O4]+ UHFFFAOYSA JAVHUWBEBUGAOD 87.36697827053685 99.0442_98.0;101.0596_186.4;105.0335_136.4;109.0638_123.0;141.0505_86.5;153.0083_176.7 6 26 1013 1013_CNP0286163 0.719164579375419 0.4438818078724647 InChI=1S/C12H16O4/c1-6-4-8-7(2)9(13)5-10(15-3)11(8)12(14)16-6/h5-6,12-14H,4H2,1-3H3 2396.0;1572.0;2132.0;1932.0;2032.0;1672.0;1572.0;1056.0;1932.0 2 79.0535:[C]([C])[C][c][c][C];91.0545:[C]([C])[C]c([c][C])[c];93.0705:[C]([C])[C]c([c][C])[c];95.0856:[C]([C])[C]c([c][C])[c];99.0442:[C]1[C][c][c][C]([O])O1;101.0596:[C]([C])([C])O[C]([c])[O];105.0335:c1([C])[c][c][c][c]c1[O];109.0638:[C]([C])[C][c][c][c]O[C];141.0505:[C]1[C][c]c([c]O[C])[C]([O])O1 224.104858992 CNP0140683 C12H16O4 79.0535:[C6H9-2H]+;91.0545:[C7H9-2H]+;93.0705:[C7H9]+;95.0856:[C7H9+H]+H+;99.0442:[C5H5O2+H]+H+;101.0596:[C5H8O2]+H+;105.0335:[C7H4O]+H+;109.0638:[C7H9O]+;141.0505:[C7H8O3]+H+ UHFFFAOYSA CWGRMEHTZDTNRX 85.86056135137093 79.0535_211.3;91.0545_269.0;93.0705_230.5;95.0856_178.7;99.0442_98.0;101.0596_186.4;105.0335_136.4;109.0638_123.0;141.0505_86.5 9 26 1013 1013_CNP0140683 0.7599232276740644 0.4320655122098645 InChI=1S/C12H16O4/c1-5-16-12(14)9-7(2)6-8(3)11(15-4)10(9)13/h6,13H,5H2,1-4H3 1572.0;1224.0;1784.0;1224.0;1324.0;1784.0;1324.0 2 79.0535:c([C])([c][c][C])[c];99.0442:[c]([C])c([c][O])O[C];101.0596:[c]([C])c([c][O])O[C];105.0335:[c]([C])[c]c([C])[c][c][O];109.0638:[c]([C])[c]c([C])[c]O[C];141.0505:[C]([C])OC(c([c][C])[c][O])=O;153.0083:[c]([C])c(c([c]O[C])[O])C(=O)[O] 224.104858992 CNP0296732 C12H16O4 79.0535:[C6H7]+;99.0442:[C5H7O2]+;101.0596:[C5H7O2+H]+H+;105.0335:[C7H7O-2H]+;109.0638:[C7H10O-H]+;141.0505:[C7H9O3]+;153.0083:[C7H7O4-2H]+ UHFFFAOYSA HTVZLEWWQCXTHY 83.57492188453313 79.0535_211.3;99.0442_98.0;101.0596_186.4;105.0335_136.4;109.0638_123.0;141.0505_86.5;153.0083_176.7 7 26 1013 1013_CNP0296732 0.7567892110838562 0.42788238589612 InChI=1S/C12H16O4/c1-12(2)11(15)10(14)8-5-7(6-13)3-4-9(8)16-12/h3-5,10-11,13-15H,6H2,1-2H3 1324.0;1268.0;1168.0;808.0;808.0;1156.0;1920.0 2 91.0545:[c]1[c]c([c][c][c]1)[C];99.0442:[C]([C])(C([C])([C])[O])[O];101.0596:[C]([C][O])([C]([C])[C])[O];105.0335:[c]1[c]c([c][c][c]1)[C][O];105.0456:[C]([C][O])([C]([C])[O])[O];109.0638:[c]([c])c([c])O[C]([C])[C];141.0505:[c]1[c][C]([C](C([C])([C])O1)[O])[O] 224.104858992 CNP0156087 C12H16O4 91.0545:[C7H4+2H]+H+;99.0442:[C5H8O2-H]+;101.0596:[C5H10O2-H]+;105.0335:[C7H6O-H]+;105.0456:[C4H7O3+H]+H+;109.0638:[C7H8O]+H+;141.0505:[C7H10O3-H]+ UHFFFAOYSA ZACBNTNIKUDDES 82.76577501901215 91.0545_269.0;99.0442_98.0;101.0596_186.4;105.0335_136.4;105.0456_121.0;109.0638_123.0;141.0505_86.5 7 26 1013 1013_CNP0156087 0.8458609721765215 0.4225923298424408 InChI=1S/C12H16O4/c1-3-14-11-6-9(4-5-10(11)13)12-15-7-8(2)16-12/h4-6,8,12-13H,3,7H2,1-2H3 1584.0;1080.0;1224.0;1324.0;1080.0;1572.0 2 99.0442:[C]([C])O[c]c([c])[O];101.0596:[C]([C])O[c]c([c])[O];105.0335:[c]1[c]c([c][c]c1[O])[C];109.0638:[C]([C])O[c][c][c][c][c];141.0505:[C]1([C])[C]O[C]([c][c][c][O])O1;153.0083:[c]1[c]c([c]c(c1[O])[O])[C]([O])[O] 224.104858992 CNP0002925 C12H16O4 99.0442:[C5H7O2]+;101.0596:[C5H7O2+H]+H+;105.0335:[C7H5O]+;109.0638:[C7H8O]+H+;141.0505:[C7H8O3]+H+;153.0083:[C7H5O4]+ UHFFFAOYSA IFUIILQWHYHIEK 81.74251347890502 99.0442_98.0;101.0596_186.4;105.0335_136.4;109.0638_123.0;141.0505_86.5;153.0083_176.7 6 26 1013 1013_CNP0002925 0.7394737576002486 0.4185824344822633 InChI=1S/C12H16O4/c1-7(2)4-9(14)12-10(15)5-8(13)6-11(12)16-3/h5-7,13,15H,4H2,1-3H3 2167.0;448.0;708.0;1224.0;1584.0 2 79.0535:[C]([C])([C])[C][C][c];99.0442:c([c])([c][c]O[C])[O];109.0638:[C]([C])([C])[C]C([c][c])=O;141.0505:c1([c]c([c]c([c]1)O[C])[O])[O];153.0083:c1([c]c(c([C]=O)c([c]1)[O])[O])[O] 224.104858992 CNP0178363 C12H16O4 79.0535:[C6H9-2H]+;99.0442:[C5H6O2]+H+;109.0638:[C7H8O]+H+;141.0505:[C7H7O3+H]+H+;153.0083:[C7H4O4]+H+ UHFFFAOYSA CSDLKVWYPVAIKE 80.96687487313449 79.0535_211.3;99.0442_98.0;109.0638_123.0;141.0505_86.5;153.0083_176.7 5 26 1013 1013_CNP0178363 0.826979225762504 0.4150575452673498 InChI=1S/C12H16O4/c1-12(2)11(14)10(13)8-6-7(15-3)4-5-9(8)16-12/h4-6,10-11,13-14H,1-3H3 1324.0;1168.0;808.0;808.0;1156.0;1920.0;1268.0 2 99.0442:[C]([C])(C([C])([C])[O])[O];101.0596:[C]([C][O])([C]([C])[C])[O];105.0335:[c]1[c]c([c][c][c]1)O[C];105.0456:[C]([C][O])([C]([C])[O])[O];109.0638:[c]([c])c([c])O[C]([C])[C];116.9865:[c]1[c][c][c]c(c1[O])[C][O];141.0505:[c]1[c][C]([C](C([C])([C])O1)[O])[O] 224.104858992 CNP0205346 C12H16O4 99.0442:[C5H8O2-H]+;101.0596:[C5H10O2-H]+;105.0335:[C7H6O-H]+;105.0456:[C4H7O3+H]+H+;109.0638:[C7H8O]+H+;116.9865:[C7H3O2-2H]+;141.0505:[C7H10O3-H]+ UHFFFAOYSA WYTBEDBPRKCHGY 80.28505155592204 99.0442_98.0;101.0596_186.4;105.0335_136.4;105.0456_121.0;109.0638_123.0;116.9865_84.5;141.0505_86.5 7 26 1013 1013_CNP0205346 0.8437675410133862 0.4086469558356249 InChI=1S/C12H16O4/c1-6-4-8-7(2)10(13)12(3,15)11(14)9(8)5-16-6/h4,9,11,14-15H,5H2,1-3H3 1056.0;1144.0;960.0;1056.0;1244.0;1044.0;1616.0 2 79.0535:[C]([C])=[C][C]=[C][C];99.0442:[C]([C])C([C]([C])[O])=O;101.0596:[C]([C])[C]([C]([C])[O])[O];105.0335:[C]1=[C]C(=[C][C])[C][C]O1;109.0638:C([C])(=[C][C]=[C][C])O[C];109.1024:[C]([C])=[C]C(=[C][C])[C][C];141.0505:[C]1=[C]C(C([C])([C]([C]1)[O])[O])=O 224.104858992 CNP0231162 C12H16O4 79.0535:[C6H7]+;99.0442:[C5H7O2]+;101.0596:[C5H9O2]+;105.0335:[C7H7O-2H]+;109.0638:[C7H9O]+;109.1024:[C8H10+2H]+H+;141.0505:[C7H7O3+H]+H+ UHFFFAOYSA CGRHRRPYPFDVGZ 79.04504397408571 79.0535_211.3;99.0442_98.0;101.0596_186.4;105.0335_136.4;109.0638_123.0;109.1024_121.0;141.0505_86.5 7 26 1013 1013_CNP0231162 0.6989344124750446 0.4075560538602667 InChI=1S/C12H16O4/c1-4-16-8(2)12(14)9-5-6-10(13)11(7-9)15-3/h5-8,13H,4H2,1-3H3 1584.0;1224.0;348.0;708.0;1684.0;908.0 2 99.0442:c([c])(c([c])O[C])[O];101.0596:[C]([C])O[C]([C])[C]=O;105.0335:[c]1[c][c][c]c([c]1)O[C];109.0638:[c][c]c([c])C([C][C])=O;116.9865:[c]1[c]c([c][c]c1[O])[C]=O;141.0505:[C]([C])(C([c][c][c]O[C])=O)[O] 224.104858992 CNP0146365 C12H16O4 99.0442:[C5H6O2]+H+;101.0596:[C5H9O2]+;105.0335:[C7H5O]+;109.0638:[C7H7O+H]+H+;116.9865:[C7H3O2-2H]+;141.0505:[C7H8O3]+H+ UHFFFAOYSA BWGSGIVVUUQRBQ 78.83402956817322 99.0442_98.0;101.0596_186.4;105.0335_136.4;109.0638_123.0;116.9865_84.5;141.0505_86.5 6 26 1013 1013_CNP0146365 0.7579159648065387 0.4075560538602667 InChI=1S/C12H16O4/c1-3-16-7-6-10(13)9-4-5-11(14)12(8-9)15-2/h4-5,8,14H,3,6-7H2,1-2H3 1584.0;1224.0;348.0;708.0;1684.0;908.0 2 99.0442:c([c])(c([c])O[C])[O];101.0596:[C]([C])O[C][C][C]=O;105.0335:[c]1[c][c][c]c([c]1)O[C];109.0638:[c][c]c([c])C([C][C])=O;116.9865:[c]1[c]c([c][c]c1[O])[C]=O;141.0505:[C]([C]C([c][c][c]O[C])=O)[O] 224.104858992 CNP0334761 C12H16O4 99.0442:[C5H6O2]+H+;101.0596:[C5H9O2]+;105.0335:[C7H5O]+;109.0638:[C7H7O+H]+H+;116.9865:[C7H3O2-2H]+;141.0505:[C7H8O3]+H+ UHFFFAOYSA FZNMZQOIQMBXQC 78.83402956817322 99.0442_98.0;101.0596_186.4;105.0335_136.4;109.0638_123.0;116.9865_84.5;141.0505_86.5 6 26 1013 1013_CNP0334761 0.7890772830016594 0.4055989482982277 InChI=1S/C12H16O4/c1-8(13)4-5-9-6-10(15-2)12(14)11(7-9)16-3/h6-7,14H,4-5H2,1-3H3 2067.0;908.0;2167.0;1967.0;2067.0;1672.0;1784.0;1224.0 2 79.0535:[C]([C][C][C])[c][c];91.0545:[C]([C][C][C])c([c])[c];93.0705:[C]([C][C][C])c([c])[c];95.0856:[C]([C][C][C])c([c])[c];99.0442:[c][c]c([c][O])O[C];105.0335:[C]([C]C([C])=O)[c][c][c];109.0638:[C]([C]C([C])=O)c([c])[c];141.0505:[c]1[c]c(c(c([c]1)O[C])[O])[O] 224.104858992 CNP0296503 C12H16O4 79.0535:[C6H8-H]+;91.0545:[C7H9-2H]+;93.0705:[C7H9]+;95.0856:[C7H9+H]+H+;99.0442:[C5H5O2+H]+H+;105.0335:[C7H7O-2H]+;109.0638:[C7H9O]+;141.0505:[C7H6O3+2H]+H+ UHFFFAOYSA NULBEPOZYDYWOV 78.45546442042371 79.0535_211.3;91.0545_269.0;93.0705_230.5;95.0856_178.7;99.0442_98.0;105.0335_136.4;109.0638_123.0;141.0505_86.5 8 26 1013 1013_CNP0296503 0.7597388968927888 0.4025050981642922 InChI=1S/C12H16O4/c1-4-5-8(13)11-9(14)6-10(16-3)7(2)12(11)15/h6,14-15H,4-5H2,1-3H3 896.0;1672.0;1224.0;1324.0;1784.0;1684.0 2 99.0442:c([C])([c]O[C])[c][O];101.0596:c([C])([c]O[C])[c][O];105.0335:[C]([C])[C]C([c][c][c])=O;109.0638:[C]([C])[C]C([c][c][c])=O;141.0505:c1([c]c([c]c([c]1)[O])O[C])[O];153.0083:c([c][c]O[C])(c([C]=O)[c][O])[O] 224.104858992 CNP0136428 C12H16O4 99.0442:[C5H7O2]+;101.0596:[C5H7O2+H]+H+;105.0335:[C7H7O-2H]+;109.0638:[C7H7O+H]+H+;141.0505:[C7H6O3+2H]+H+;153.0083:[C7H6O4-H]+ UHFFFAOYSA GJRJTYFSORWKBE 77.85701748133889 99.0442_98.0;101.0596_186.4;105.0335_136.4;109.0638_123.0;141.0505_86.5;153.0083_176.7 6 26 1013 1013_CNP0136428 0.7968361214538053 0.4025050981642922 InChI=1S/C12H16O4/c1-6(2)11(14)10-8(13)5-9(16-4)7(3)12(10)15/h5-6,13,15H,1-4H3 896.0;1672.0;1224.0;1324.0;1784.0;1684.0 2 99.0442:c([C])([c]O[C])[c][O];101.0596:c([C])([c]O[C])[c][O];105.0335:[C]([C])([C])C([c][c][c])=O;109.0638:[C]([C])([C])C([c][c][c])=O;141.0505:c1([c]c([c]c([c]1)[O])O[C])[O];153.0083:c([c][c]O[C])(c([C]=O)[c][O])[O] 224.104858992 CNP0297277 C12H16O4 99.0442:[C5H7O2]+;101.0596:[C5H7O2+H]+H+;105.0335:[C7H7O-2H]+;109.0638:[C7H7O+H]+H+;141.0505:[C7H6O3+2H]+H+;153.0083:[C7H6O4-H]+ UHFFFAOYSA OETVTZTZESSKCS 77.85701748133889 99.0442_98.0;101.0596_186.4;105.0335_136.4;109.0638_123.0;141.0505_86.5;153.0083_176.7 6 26 1013 1013_CNP0297277 0.8025135414634951 0.3946431883189861 InChI=1S/C12H16O4/c1-7(13)12-5-11(15)8-3-2-4-10(14)9(8)6-16-12/h2-4,7,11-15H,5-6H2,1H3 2032.0;1572.0;1068.0;796.0;808.0;1156.0;1932.0 2 79.0535:[c]([c][c])[c][c][C];99.0442:[C]([C])[C]([C][C][O])[O];101.0596:[C]([C])([C]([C])O[C])[O];105.0335:[c]1[c][c]c(c([C])[c]1)[O];105.0456:[C]([C][C]([C][O])[O])[O];109.0638:[c]([c])c([c][C])[C]([C])[O];141.0505:[c]1[C]O[C]([C][C]([c]1)[O])[C][O] 224.104858992 CNP0347547 C12H16O4 79.0535:[C6H5+H]+H+;99.0442:[C5H7O2]+;101.0596:[C5H10O2-H]+;105.0335:[C7H6O-H]+;105.0456:[C4H7O3+H]+H+;109.0638:[C7H8O]+H+;141.0505:[C7H9O3]+ UHFFFAOYSA VWZHVDDMUSWGIT 76.33627934645727 79.0535_211.3;99.0442_98.0;101.0596_186.4;105.0335_136.4;105.0456_121.0;109.0638_123.0;141.0505_86.5 7 26 1013 1013_CNP0347547 0.7331314959338564 0.3867135096639908 InChI=1S/C12H16O4/c1-8(14)11(15)6-5-9-3-2-4-12(16)10(9)7-13/h2-6,8,11,13-16H,7H2,1H3 1672.0;1572.0;1224.0;348.0;708.0;1584.0 2 79.0535:[c]([c][c])[c][C]=[C];99.0442:[c]([c])c([c][C][O])[O];101.0596:[C](=[C])[C]([C]([C])[O])[O];105.0335:[c]1[c][c]c(c([C])[c]1)[O];109.0638:[C](=[C][c][c])[C]([C][C])[O];141.0505:[C](=[C][c][c][C][O])[C]([C][O])[O] 224.104858992 CNP0221828 C12H16O4 79.0535:[C6H5+H]+H+;99.0442:[C5H6O2]+H+;101.0596:[C5H9O2]+;105.0335:[C7H5O]+;109.0638:[C7H8O]+H+;141.0505:[C7H9O3]+ UHFFFAOYSA MCAIMPGCWVIODY 74.80243261388404 79.0535_211.3;99.0442_98.0;101.0596_186.4;105.0335_136.4;109.0638_123.0;141.0505_86.5 6 26 1013 1013_CNP0221828 0.7105228869484973 0.3687108152171578 InChI=1S/C12H16O4/c1-7(8(2)13)12(15)9-4-5-10(14)11(6-9)16-3/h4-7,12,14-15H,1-3H3 908.0;1224.0;348.0;708.0;1572.0 2 99.0442:c([c])(c([c])O[C])[O];101.0596:[C]([C])(C([C])=O)[C][O];105.0335:[c]1[c][c][c]c([c]1)O[C];109.0638:[c][c]c([c])[C]([C][C])[O];141.0505:[c]1[c]c([c]c(c1[O])[O])[C][O] 224.104858992 CNP0214189 C12H16O4 99.0442:[C5H6O2]+H+;101.0596:[C5H9O2]+;105.0335:[C7H4O]+H+;109.0638:[C7H9O]+;141.0505:[C7H6O3+2H]+H+ UHFFFAOYSA DCKJTOQHNMSFBW 71.32015101633228 99.0442_98.0;101.0596_186.4;105.0335_136.4;109.0638_123.0;141.0505_86.5 5 26 1013 1013_CNP0214189 0.7698353674609095 0.3654692102807437 InChI=1S/C12H16O4/c1-8(14-3)9-4-5-10(15-9)12(2)7-6-11(13)16-12/h4-5,8H,6-7H2,1-3H3 1355.0;348.0;448.0;1256.0;1156.0 2 99.0442:[C]1[C]C(=O)O[C]1[C];101.0596:[C]1[C]C(=O)O[C]1[C];105.0335:[c]1[c][c]oc1[C]([C])[C];109.0638:[c]1[c][c]oc1[C]([C])[C];141.0505:[C]1[C]C(=O)OC1([C])c([c])o 224.104858992 CNP0360428 C12H16O4 99.0442:[C5H7O2]+;101.0596:[C5H7O2+H]+H+;105.0335:[C7H7O-2H]+;109.0638:[C7H7O+H]+H+;141.0505:[C7H8O3]+H+ UHFFFAOYSA SZAQCFVTESNVSH 70.69312369828582 99.0442_98.0;101.0596_186.4;105.0335_136.4;109.0638_123.0;141.0505_86.5 5 26 1013 1013_CNP0360428 0.6862138005984807 0.3554437403246709 InChI=1S/C12H16O4/c1-13-10-6-4-5-9-11(10)16-8-7-12(9,14-2)15-3/h4-6H,7-8H2,1-3H3 1324.0;1672.0;808.0;808.0;1168.0;2020.0 2 99.0442:C([C])([c])(O[C])O[C];101.0596:[C][C][C](O[C])O[C];105.0335:[c]1[c][c]c([c][c]1)O[C];105.0456:[C]([C][C]([O])O[C])[O];109.0638:[c]([c][c])[c][c]O[C][C];141.0505:[C]1[C]C([c][c]O1)(O[C])O[C] 224.104858992 CNP0430371 C12H16O4 99.0442:[C5H8O2-H]+;101.0596:[C5H10O2-H]+;105.0335:[C7H6O-H]+;105.0456:[C4H7O3+H]+H+;109.0638:[C7H7O+H]+H+;141.0505:[C7H10O3-H]+ UHFFFAOYSA JLUAZWZQNMEXQD 68.75388567822478 99.0442_98.0;101.0596_186.4;105.0335_136.4;105.0456_121.0;109.0638_123.0;141.0505_86.5 6 26 1013 1013_CNP0430371 0.8328134569625917 0.3490868602616548 InChI=1S/C12H16O4/c1-7(13)3-10(14)4-9-5-11(15)8(2)12(16)6-9/h5-7,13,15-16H,3-4H2,1-2H3 1572.0;1224.0;348.0;708.0;1572.0 2 99.0442:c([C])(c([c])[O])[c][O];101.0596:[C]([C])([C]C([C])=O)[O];105.0335:c1([C])[c][c][c][c]c1[O];109.0638:[c]([C])c([c]c([C])[c])[O];141.0505:[C]([C]C([C][c][c][c][O])=O)[O] 224.104858992 CNP0415205 C12H16O4 99.0442:[C5H6O2]+H+;101.0596:[C5H9O2]+;105.0335:[C7H5O]+;109.0638:[C7H8O]+H+;141.0505:[C7H8O3]+H+ UHFFFAOYSA VZBMMUMNZQSXEV 67.52426716047123 99.0442_98.0;101.0596_186.4;105.0335_136.4;109.0638_123.0;141.0505_86.5 5 26 1013 1013_CNP0415205 0.7142752277642265 0.3488489539059883 InChI=1S/C12H16O4/c1-4-16-12(8(2)13)9-5-6-10(14)11(7-9)15-3/h5-7,12,14H,4H2,1-3H3 1584.0;1224.0;348.0;708.0;1572.0 2 99.0442:c([c])(c([c])O[C])[O];101.0596:[C]([C])O[C]C([C])=O;105.0335:[c]1[c][c][c]c([c]1)O[C];109.0638:[C]([C])O[C]c([c][c])[c];141.0505:C([C])([C]([c][c][c]O[C])[O])=O 224.104858992 CNP0105726 C12H16O4 99.0442:[C5H6O2]+H+;101.0596:[C5H9O2]+;105.0335:[C7H5O]+;109.0638:[C7H9O]+;141.0505:[C7H8O3]+H+ UHFFFAOYSA GOEVIQYWOZNWKA 67.47824866436639 99.0442_98.0;101.0596_186.4;105.0335_136.4;109.0638_123.0;141.0505_86.5 5 26 1013 1013_CNP0105726 0.721660028599709 0.335198076357227 InChI=1S/C12H16O4/c1-8(14)11(15)6-5-9-3-2-4-12(16)10(9)7-13/h2-4,7-8,11,14-16H,5-6H2,1H3 1572.0;1572.0;1672.0;1572.0;796.0;896.0 2 79.0535:[c]([c][c])[c][C][C];99.0442:[C]([C][c])[C]([C][O])[O];101.0596:[C]([C][c])[C]([C][O])[O];105.0335:[c]1[c][c]c([c]c1[C])[O];109.0638:[c]1[c][c]c([c]c1[C])[O];141.0505:[C]([C][c][c][C]=O)[C]([C][O])[O] 224.104858992 CNP0075384 C12H16O4 79.0535:[C6H7]+;99.0442:[C5H8O2-H]+;101.0596:[C5H8O2]+H+;105.0335:[C7H6O-H]+;109.0638:[C7H6O+2H]+H+;141.0505:[C7H9O3]+ UHFFFAOYSA AVCULLXNARTUHA 64.83774394331634 79.0535_211.3;99.0442_98.0;101.0596_186.4;105.0335_136.4;109.0638_123.0;141.0505_86.5 6 26 1013 1013_CNP0075384 0.7358407592041506 0.3339666810660941 InChI=1S/C12H16O4/c1-14-10-6-4-9(8-11(10)15-2)5-7-12(13)16-3/h4,6,8H,5,7H2,1-3H3 1572.0;1584.0;1224.0;1324.0;708.0;1572.0 2 79.0535:[c][c]c([C][C])[c];99.0442:c([c])([c]O[C])O[C];101.0596:c([c])([c]O[C])O[C];105.0335:[c]1[c][c][c]c([c]1)O[C];109.0638:[c][c]c([C])[c][c]O[C];141.0505:[C]([C][c][c][c][O])C(=O)O[C] 224.104858992 CNP0324980 C12H16O4 79.0535:[C6H7]+;99.0442:[C5H7O2]+;101.0596:[C5H7O2+H]+H+;105.0335:[C7H5O]+;109.0638:[C7H8O]+H+;141.0505:[C7H8O3]+H+ UHFFFAOYSA VSWFXSSYWWNFNF 64.59955375604811 79.0535_211.3;99.0442_98.0;101.0596_186.4;105.0335_136.4;109.0638_123.0;141.0505_86.5 6 26 1013 1013_CNP0324980 0.7431534915529405 0.3338318901210892 InChI=1S/C12H16O4/c1-9(8-13)6-7-16-11-4-2-10(3-5-11)12(14)15/h2-5,9,13H,6-8H2,1H3,(H,14,15) 908.0;1672.0;1672.0;1572.0;696.0;1572.0 2 79.0535:[c]1[c][c][c][c][c]1;99.0442:[C]([C][C][C][O])O[c];101.0596:[C]([C][C][C][O])O[c];105.0335:[c]1[c][c][c][c]c1O[C];109.0638:[c]([c])c([c][c])O[C][C];141.0505:[c]([c][c]C([O])=O)[c]O[C][C] 224.104858992 CNP0289094 C12H16O4 79.0535:[C6H4+2H]+H+;99.0442:[C5H8O2-H]+;101.0596:[C5H8O2]+H+;105.0335:[C7H5O]+;109.0638:[C7H8O]+H+;141.0505:[C7H7O3+H]+H+ UHFFFAOYSA CJYWRXWBFZXCDS 64.5734809907355 79.0535_211.3;99.0442_98.0;101.0596_186.4;105.0335_136.4;109.0638_123.0;141.0505_86.5 6 26 1013 1013_CNP0289094 0.7551608985116453 0.3313938844611853 InChI=1S/C12H16O4/c1-15-11-6-4-9(7-12(11)16-2)3-5-10(14)8-13/h3-7,10,13-14H,8H2,1-2H3 1672.0;1584.0;1224.0;1324.0;708.0;1672.0 2 79.0535:[C]=[C]c([c][c])[c];99.0442:c([c])([c]O[C])O[C];101.0596:c([c])([c]O[C])O[C];105.0335:[c]1[c][c][c]c([c]1)O[C];109.0638:[C](=[C]c([c][c])[c])[C][O];141.0505:[C](=[C][c][c][c][O])[C]([C][O])[O] 224.104858992 CNP0229573 C12H16O4 79.0535:[C6H5+H]+H+;99.0442:[C5H7O2]+;101.0596:[C5H7O2+H]+H+;105.0335:[C7H5O]+;109.0638:[C7H7O+H]+H+;141.0505:[C7H8O3]+H+ UHFFFAOYSA LFOKKKFXPSWWMO 64.10189479183158 79.0535_211.3;99.0442_98.0;101.0596_186.4;105.0335_136.4;109.0638_123.0;141.0505_86.5 6 26 1013 1013_CNP0229573 0.6822075359757585 0.3262929198740779 InChI=1S/C12H16O4/c1-6-4-8-5-9(15-3)7(2)11(13)10(8)12(14)16-6/h5-6,12-14H,4H2,1-3H3 1932.0;1224.0;1224.0;1324.0;1056.0;1572.0 2 79.0535:[C]([C])[C]c([c])[c];99.0442:c([C])([c]O[C])[c][O];101.0596:c([C])([c]O[C])[c][O];105.0335:c1([C])[c][c][c][c]c1[O];109.0638:[c]([C])c([c][c][C])O[C];141.0505:[C]1([C])[C][c]c([c][O])[C]([O])O1 224.104858992 CNP0222853 C12H16O4 79.0535:[C6H7]+;99.0442:[C5H7O2]+;101.0596:[C5H7O2+H]+H+;105.0335:[C7H4O]+H+;109.0638:[C7H9O]+;141.0505:[C7H9O3]+ UHFFFAOYSA JAMOAVUTINVWFP 63.11520942848743 79.0535_211.3;99.0442_98.0;101.0596_186.4;105.0335_136.4;109.0638_123.0;141.0505_86.5 6 26 1013 1013_CNP0222853 0.6994967760219597 0.3213260364578834 InChI=1S/C12H16O4/c1-16-12-8-9(3-5-11(12)15)2-4-10(14)6-7-13/h3,5,7-8,10,14-15H,2,4,6H2,1H3 1572.0;1224.0;348.0;708.0;1572.0 2 79.0535:[C][C]c([c][c])[c];99.0442:c([c])(c([c])O[C])[O];101.0596:[C]([C])[C]([C][C]=O)[O];105.0335:[c]1[c]c([C])[c][c]c1[O];109.0638:[c][c]c([C])[c][c]O[C] 224.104858992 CNP0213750 C12H16O4 79.0535:[C6H7]+;99.0442:[C5H6O2]+H+;101.0596:[C5H9O2]+;105.0335:[C7H5O]+;109.0638:[C7H8O]+H+ UHFFFAOYSA UBRVPFRNNOHIGP 62.15445953804856 79.0535_211.3;99.0442_98.0;101.0596_186.4;105.0335_136.4;109.0638_123.0 5 26 1013 1013_CNP0213750 0.7251245355818504 0.314667257258711 InChI=1S/C12H16O4/c1-5-6-8-7-9(14-2)12(16-4)10(13)11(8)15-3/h5-7,13H,1-4H3 1684.0;1572.0;1224.0;1324.0;1684.0;1224.0 2 79.0535:[C]([C])=[C]c([c])[c];99.0442:c([c])([c]O[C])O[C];101.0596:c([c])([c]O[C])O[C];105.0335:[C]([C])=[C]c([c])[c][c][O];109.0638:[C]([C])=[C]c([c])[c]O[C];141.0505:[c]([c])c(c([c]O[C])[O])O[C] 224.104858992 CNP0109566 C12H16O4 79.0535:[C6H5+H]+H+;99.0442:[C5H7O2]+;101.0596:[C5H7O2+H]+H+;105.0335:[C7H6O-H]+;109.0638:[C7H9O]+;141.0505:[C7H8O3]+H+ UHFFFAOYSA LNULYVLKYVWZFB 60.86644432810772 79.0535_211.3;99.0442_98.0;101.0596_186.4;105.0335_136.4;109.0638_123.0;141.0505_86.5 6 26 1013 1013_CNP0109566 0.6731344752438946 0.3127105638029352 InChI=1S/C12H16O4/c1-7-4-9-8(2)10(13)5-11(15-3)12(9,14)6-16-7/h5,7,14H,4,6H2,1-3H3 1604.0;1308.0;1308.0;1044.0;2132.0;1592.0 2 79.0535:[C]([C])[C][C]=[C][C];99.0442:[C]1[C][C][C]([C]O1)[O];101.0596:[C]([C])([C])O[C][C][O];105.0456:[C]([C][O])([C]O[C])[O];109.0638:[C]([C])([C][C]=[C][C])O[C];141.0505:[C]([C])C([C]=C([C][O])O[C])=O 224.104858992 CNP0316845 C12H16O4 79.0535:[C6H9-2H]+;99.0442:[C5H6O2]+H+;101.0596:[C5H9O2]+;105.0456:[C4H6O3+2H]+H+;109.0638:[C7H11O-2H]+;141.0505:[C7H8O3]+H+ UHFFFAOYSA RZTNCKRWHWUGFG 60.48795889453994 79.0535_211.3;99.0442_98.0;101.0596_186.4;105.0456_121.0;109.0638_123.0;141.0505_86.5 6 26 1013 1013_CNP0316845 0.6519090242522684 0.3124290463350258 InChI=1S/C12H16O4/c1-14-10-7-9(5-4-6-13)8-11(15-2)12(10)16-3/h4-5,7-8,13H,6H2,1-3H3 1684.0;1324.0;1224.0;1324.0;1684.0;1672.0 2 79.0535:[C](=[C][C])c([c])[c];99.0442:c([c])([c]O[C])O[C];101.0596:c([c])([c]O[C])O[C];105.0335:[C](=[C][C][O])c([c])[c][c];109.0638:[C](=[C])c([c])[c][c]O[C];141.0505:c([c])(c([c]O[C])O[C])O[C] 224.104858992 CNP0242035 C12H16O4 79.0535:[C6H5+H]+H+;99.0442:[C5H7O2]+;101.0596:[C5H7O2+H]+H+;105.0335:[C7H6O-H]+;109.0638:[C7H7O+H]+H+;141.0505:[C7H10O3-H]+ UHFFFAOYSA HZDDMDAKGIRCPP 60.43350465154951 79.0535_211.3;99.0442_98.0;101.0596_186.4;105.0335_136.4;109.0638_123.0;141.0505_86.5 6 26 1013 1013_CNP0242035 0.6715858521641556 0.3082851070270231 InChI=1S/C12H16O4/c1-5-9(13)8-6-10(14-2)12(16-4)11(7-8)15-3/h6-7H,5H2,1-4H3 1967.0;1324.0;1224.0;1324.0;1684.0;1784.0 2 79.0535:[C]([C])[C]c([c])[c];99.0442:c([c])([c]O[C])O[C];101.0596:c([c])([c]O[C])O[C];105.0335:[C]([C])C(c([c])[c][c])=O;109.0638:[C]([C])C(c([c])[c][c])=O;141.0505:c([c])(c([c]O[C])O[C])O[C] 224.104858992 CNP0170788 C12H16O4 79.0535:[C6H7]+;99.0442:[C5H7O2]+;101.0596:[C5H7O2+H]+H+;105.0335:[C7H6O-H]+;109.0638:[C7H6O+2H]+H+;141.0505:[C7H10O3-H]+ UHFFFAOYSA FNFSOYGIQWSIEX 59.63193777297774 79.0535_211.3;99.0442_98.0;101.0596_186.4;105.0335_136.4;109.0638_123.0;141.0505_86.5 6 26 1013 1013_CNP0170788 0.7203512547795913 0.3046202400882286 InChI=1S/C12H16O4/c1-16-12(15)9-4-5-10(14)11-7(6-13)2-3-8(9)11/h2,4,8,10-11,13-14H,3,5-6H2,1H3 1156.0;1044.0;696.0;1308.0;1044.0 2 79.0535:[C]1[C]=C([C])[C][C]1;99.0442:[C][C]=[C]C(=O)O[C];101.0596:[C]([C][O])[C][C]([C])[O];109.0638:[C]1[C]=[C][C]([C])[C][C]1[O];141.0505:[C]([C]=[C]C(=O)O[C])[C]([C])[O] 224.104858992 CNP0408437 C12H16O4 79.0535:[C6H5+H]+H+;99.0442:[C5H6O2]+H+;101.0596:[C5H8O2]+H+;109.0638:[C7H9O]+;141.0505:[C7H9O3]+ UHFFFAOYSA CGCRMVKOKHYOOX 58.9230384059341 79.0535_211.3;99.0442_98.0;101.0596_186.4;109.0638_123.0;141.0505_86.5 5 26 1013 1013_CNP0408437 0.6476263150025129 0.3021118252516789 InChI=1S/C12H16O4/c1-5-6-8-7-9(14-2)10(13)12(16-4)11(8)15-3/h5,7,13H,1,6H2,2-4H3 1684.0;1572.0;1572.0;1772.0;1684.0;1224.0 2 79.0535:[C](=[C])[C]c([c])[c];99.0442:c([c])([c]O[C])O[C];101.0596:c([c])([c]O[C])O[C];105.0335:[C](=[C])[C][c][c][c][c][O];109.0638:[C](=[C])[C]c([c])[c]O[C];141.0505:[c]([C])c(c([c][O])O[C])O[C] 224.104858992 CNP0233906 C12H16O4 79.0535:[C6H5+H]+H+;99.0442:[C5H6O2]+H+;101.0596:[C5H6O2+2H]+H+;105.0335:[C7H6O-H]+;109.0638:[C7H9O]+;141.0505:[C7H9O3]+ UHFFFAOYSA CMCYMPCWZGFFJZ 58.43783288016463 79.0535_211.3;99.0442_98.0;101.0596_186.4;105.0335_136.4;109.0638_123.0;141.0505_86.5 6 26 1013 1013_CNP0233906 0.6815252337033161 0.2952835467517321 InChI=1S/C12H16O4/c1-4-16-12(13)8-9-5-6-10(14-2)11(7-9)15-3/h5-7H,4,8H2,1-3H3 1572.0;1224.0;1324.0;708.0;1572.0 2 99.0442:c([c])([c]O[C])O[C];101.0596:c([c])([c]O[C])O[C];105.0335:[c]1[c][c][c]c([c]1)O[C];109.0638:[c][c]c([c][c]O[C])[C];141.0505:[c]([c][c]O[C])[C]C(=O)O[C] 224.104858992 CNP0295974 C12H16O4 99.0442:[C5H7O2]+;101.0596:[C5H7O2+H]+H+;105.0335:[C7H5O]+;109.0638:[C7H8O]+H+;141.0505:[C7H8O3]+H+ UHFFFAOYSA WZKCZNJTDZCNMH 57.11703122830377 99.0442_98.0;101.0596_186.4;105.0335_136.4;109.0638_123.0;141.0505_86.5 5 26 1013 1013_CNP0295974 0.6702439100308282 0.2934181327933926 InChI=1S/C12H16O4/c1-14-10-4-3-8(7-11(10)15-2)12-9(13)5-6-16-12/h3-4,7,9,12-13H,5-6H2,1-2H3 1584.0;1224.0;1324.0;708.0;1684.0 2 99.0442:c([c])([c]O[C])O[C];101.0596:c([c])([c]O[C])O[C];105.0335:[c]1[c][c][c]c([c]1)O[C];109.0638:[C]1[C][C][C](c([c])[c])O1;141.0505:[C]1[C][C]([C]([c][c][c][O])O1)[O] 224.104858992 CNP0133986 C12H16O4 99.0442:[C5H7O2]+;101.0596:[C5H7O2+H]+H+;105.0335:[C7H5O]+;109.0638:[C7H7O+H]+H+;141.0505:[C7H8O3]+H+ UHFFFAOYSA DEYKXHBWRCZXML 56.75620209141397 99.0442_98.0;101.0596_186.4;105.0335_136.4;109.0638_123.0;141.0505_86.5 5 26 1013 1013_CNP0133986 0.6864914293332228 0.2927127934064512 InChI=1S/C12H16O4/c1-8(6-13)2-3-12-5-9(7-14)4-10(12)16-11(12)15/h2,5,10,13-14H,3-4,6-7H2,1H3 448.0;1056.0;1156.0;1056.0 2 99.0442:C([C][C][O])(=[C])[C][O];101.0596:C([C][C][O])(=[C])[C][O];109.0638:C=1([C][C][C]([C])[C]1)[C][O];141.0505:C=1([C][C]2[C]([C]1)C(=O)O2)[C][O] 224.104858992 CNP0261606 C12H16O4 99.0442:[C5H7O2]+;101.0596:[C5H7O2+H]+H+;109.0638:[C7H9O]+;141.0505:[C7H7O3+H]+H+ UHFFFAOYSA VGNVWIDTLMLHBU 56.61976749411362 99.0442_98.0;101.0596_186.4;109.0638_123.0;141.0505_86.5 4 26 1013 1013_CNP0261606 0.6430054145672274 0.2872869124051214 InChI=1S/C12H16O4/c1-4-5-9(13)12-10(14)6-8(15-2)7-11(12)16-3/h6-7,14H,4-5H2,1-3H3 908.0;1224.0;1324.0;1784.0;1684.0 2 99.0442:[c]([c][c]O[C])O[C];101.0596:[c]([c][c]O[C])O[C];105.0335:[C]([C])[C]C([c][c][c])=O;109.0638:[C]([C])[C]C([c][c][c])=O;141.0505:c1([c]c([c]c([c]1)O[C])[O])[O] 224.104858992 CNP0359663 C12H16O4 99.0442:[C5H7O2]+;101.0596:[C5H7O2+H]+H+;105.0335:[C7H7O-2H]+;109.0638:[C7H7O+H]+H+;141.0505:[C7H6O3+2H]+H+ UHFFFAOYSA ZGZRAVIBVIHXCL 55.57023318038982 99.0442_98.0;101.0596_186.4;105.0335_136.4;109.0638_123.0;141.0505_86.5 5 26 1013 1013_CNP0359663 0.7586450009978726 0.2796199250189661 InChI=1S/C12H16O4/c1-6-5-9(7(2)13)10-11(14-4)8(3)16-12(10)15-6/h5,7,12-13H,1-4H3 1332.0;1156.0;1056.0;1156.0;1668.0 2 79.0535:[C]([C])=[C][C][C][C];99.0442:C([C])(=[C]O[C])O[C];101.0596:C([C])(=[C]O[C])O[C];109.0638:[C]([C])=[C]C([C]([C])[O])=[C];141.0505:[C]1=[C]C([C]([C])[O])=[C][C](O1)[O] 224.104858992 CNP0261218 C12H16O4 79.0535:[C6H7]+;99.0442:[C5H7O2]+;101.0596:[C5H7O2+H]+H+;109.0638:[C7H9O]+;141.0505:[C7H7O3+H]+H+ UHFFFAOYSA CZCLDUKCZJEPOA 54.08719911777667 79.0535_211.3;99.0442_98.0;101.0596_186.4;109.0638_123.0;141.0505_86.5 5 26 1013 1013_CNP0261218 0.632801574529281 0.2747468370279726 InChI=1S/C12H16O4/c1-14-10-8-12(16-3)11(15-2)7-9(10)5-4-6-13/h4-5,7-8,13H,6H2,1-3H3 1324.0;1224.0;1324.0;1684.0;1672.0 2 99.0442:c([c])([c]O[C])O[C];101.0596:c([c])([c]O[C])O[C];105.0335:[C](=[C][C][O])c([c])[c][c];109.0638:[C](=[C])c([c])c([c])O[C];141.0505:[c]([c]c([c]O[C])O[C])O[C] 224.104858992 CNP0172195 C12H16O4 99.0442:[C5H7O2]+;101.0596:[C5H7O2+H]+H+;105.0335:[C7H6O-H]+;109.0638:[C7H7O+H]+H+;141.0505:[C7H10O3-H]+ UHFFFAOYSA TXWGYXAWALNJBI 53.14459218277575 99.0442_98.0;101.0596_186.4;105.0335_136.4;109.0638_123.0;141.0505_86.5 5 26 1013 1013_CNP0172195 0.6548267397199073 0.2732559981400589 InChI=1S/C12H16O4/c1-6-8-9(13-2)7-10(14-3)12(16-5)11(8)15-4/h6-7H,1H2,2-5H3 1324.0;1224.0;1324.0;1684.0;1784.0 2 99.0442:c([c])([c]O[C])O[C];101.0596:c([c])([c]O[C])O[C];105.0335:[C](=[C])c([c][c])[c]O[C];109.0638:[C](=[C])c([c][c])[c]O[C];141.0505:c([c])(c([c]O[C])O[C])O[C] 224.104858992 CNP0257823 C12H16O4 99.0442:[C5H7O2]+;101.0596:[C5H7O2+H]+H+;105.0335:[C7H6O-H]+;109.0638:[C7H6O+2H]+H+;141.0505:[C7H10O3-H]+ UHFFFAOYSA SECZTMWPGCQOKC 52.85621752643593 99.0442_98.0;101.0596_186.4;105.0335_136.4;109.0638_123.0;141.0505_86.5 5 26 1013 1013_CNP0257823 0.6530712852549432 0.2732559981400589 InChI=1S/C12H16O4/c1-5-9(13)8-6-11(15-3)12(16-4)7-10(8)14-2/h6-7H,5H2,1-4H3 1324.0;1224.0;1324.0;1684.0;1784.0 2 99.0442:c([c])([c]O[C])O[C];101.0596:c([c])([c]O[C])O[C];105.0335:[C]([C])C(c([c])[c][c])=O;109.0638:[C]([C])C(c([c])[c][c])=O;141.0505:[c]([c]c([c]O[C])O[C])O[C] 224.104858992 CNP0275952 C12H16O4 99.0442:[C5H7O2]+;101.0596:[C5H7O2+H]+H+;105.0335:[C7H6O-H]+;109.0638:[C7H6O+2H]+H+;141.0505:[C7H10O3-H]+ UHFFFAOYSA KUQHFNICKXWOBZ 52.85621752643593 99.0442_98.0;101.0596_186.4;105.0335_136.4;109.0638_123.0;141.0505_86.5 5 26 1013 1013_CNP0275952 0.734963684487913 0.2732559981400589 InChI=1S/C12H16O4/c1-7-12(16-7)8-5-10(14-3)11(15-4)6-9(8)13-2/h5-7,12H,1-4H3 1324.0;1224.0;1324.0;1684.0;1784.0 2 99.0442:c([c])([c]O[C])O[C];101.0596:c([c])([c]O[C])O[C];105.0335:[C]1([C])[C](c([c])[c][c])O1;109.0638:[C]1([C])[C](c([c])[c][c])O1;141.0505:[c]([c]c([c]O[C])O[C])O[C] 224.104858992 CNP0287634 C12H16O4 99.0442:[C5H7O2]+;101.0596:[C5H7O2+H]+H+;105.0335:[C7H6O-H]+;109.0638:[C7H6O+2H]+H+;141.0505:[C7H10O3-H]+ UHFFFAOYSA NPWQZYRDLOGPMX 52.85621752643593 99.0442_98.0;101.0596_186.4;105.0335_136.4;109.0638_123.0;141.0505_86.5 5 26 1013 1013_CNP0287634 0.691679155589489 0.2732559981400589 InChI=1S/C12H16O4/c1-8(13)5-9-6-11(15-3)12(16-4)7-10(9)14-2/h6-7H,5H2,1-4H3 1324.0;1224.0;1324.0;1684.0;1784.0 2 99.0442:c([c])([c]O[C])O[C];101.0596:c([c])([c]O[C])O[C];105.0335:C([C])([C]c([c])[c][c])=O;109.0638:C([C])([C]c([c])[c][c])=O;141.0505:[c]([c]c([c]O[C])O[C])O[C] 224.104858992 CNP0318649 C12H16O4 99.0442:[C5H7O2]+;101.0596:[C5H7O2+H]+H+;105.0335:[C7H6O-H]+;109.0638:[C7H6O+2H]+H+;141.0505:[C7H10O3-H]+ UHFFFAOYSA AQZHZTTUVYQMIN 52.85621752643593 99.0442_98.0;101.0596_186.4;105.0335_136.4;109.0638_123.0;141.0505_86.5 5 26 1013 1013_CNP0318649 0.6899188709890269 0.2649958389603494 InChI=1S/C12H16O4/c1-6-9(13)4-10(15-3)8-5-16-7(2)12(14)11(6)8/h4,7,12-14H,5H2,1-3H3 1572.0;1672.0;1572.0;1156.0;1920.0 2 99.0442:c([c][c]O[C])([c])[O];101.0596:[C]([C])([C]([c])[O])O[C];105.0335:c1([C])c([c][c][c][c]1)[O];109.0638:[c]([C])[c][c][C]O[C][C];141.0505:c1([C]O[C][C]([c]1)[O])[c]O[C] 224.104858992 CNP0353677 C12H16O4 99.0442:[C5H5O2+H]+H+;101.0596:[C5H8O2]+H+;105.0335:[C7H3O+H]+H+;109.0638:[C7H9O]+;141.0505:[C7H8O3]+H+ UHFFFAOYSA FWQJAZKWNXACKB 51.25844557128225 99.0442_98.0;101.0596_186.4;105.0335_136.4;109.0638_123.0;141.0505_86.5 5 26 1013 1013_CNP0353677 0.6708097309505469 0.2633565416112933 InChI=1S/C12H16O4/c1-7-6-12(4,16-11(7)15)10(9(3)14)5-8(2)13/h6,10H,5H2,1-4H3 1044.0;696.0;896.0;1420.0 2 99.0442:[C]([C][C]C([C])=O)=O;101.0596:[C]([C][C]C([C])=O)=O;109.0638:C([C])([C]([C])[C]([C])[C])=O;141.0505:C([C])([C]([C])[C]([C])O[C]=O)=O 224.104858992 CNP0152561 C12H16O4 99.0442:[C5H6O2]+H+;101.0596:[C5H6O2+2H]+H+;109.0638:[C7H10O-H]+;141.0505:[C7H9O3]+ UHFFFAOYSA YGXLJWQABROKAZ 50.94135442648765 99.0442_98.0;101.0596_186.4;109.0638_123.0;141.0505_86.5 4 26 1013 1013_CNP0152561 0.6278606422193681 0.237905403912332 InChI=1S/C12H16O4/c1-4-5-8(13)9-11(15)6(2)10(14)7(3)12(9)16/h14-16H,4-5H2,1-3H3 896.0;1672.0;1672.0 2 99.0442:[C]([C])C([c][c][O])=O;141.0505:c1([C])c([c]c([c]c1[O])[O])[O];153.0083:c([C])([c][O])c(c([C]=O)[c][O])[O] 224.104858992 CNP0226950 C12H16O4 99.0442:[C5H5O2+H]+H+;141.0505:[C7H6O3+2H]+H+;153.0083:[C7H6O4-H]+ UHFFFAOYSA FTFBJUSUVQEHJL 46.01831200594376 99.0442_98.0;141.0505_86.5;153.0083_176.7 3 26 1013 1013_CNP0226950 0.683062310648438 0.2247156848170328 InChI=1S/C12H16O4/c1-7-9(14-3)6-10(15-4)11(8(2)13)12(7)16-5/h6H,1-5H3 1224.0;1224.0;1324.0;1967.0 2 99.0442:[c]([c][c]O[C])O[C];101.0596:[c]([c][c]O[C])O[C];109.0638:[c]([C])c([c][C][C])O[C];141.0505:C([C])(c([c]O[C])[c]O[C])=O 224.104858992 CNP0268832 C12H16O4 99.0442:[C5H7O2]+;101.0596:[C5H7O2+H]+H+;109.0638:[C7H9O]+;141.0505:[C7H9O3]+ UHFFFAOYSA JUWLMMHIOBSJSI 43.46700968738903 99.0442_98.0;101.0596_186.4;109.0638_123.0;141.0505_86.5 4 26 1013 1013_CNP0268832 0.6868827557238946 1.0 InChI=1S/C6H3BrCl2O/c7-4-1-3(8)2-5(9)6(4)10/h1-2,10H 1562.0;1662.0;1700.0;1600.0;1500.0;1600.0;1700.0;1700.0;1600.0;836.0;1784.0;1324.0;376.0;1324.0;1224.0 2 85.9629:c([c])([c]Cl)[O];86.9626:c([c])([c]Cl)[O];98.9596:[c]([c])c([c]Cl)[O];99.9604:[c]([c])c([c]Cl)[O];100.8939:[c][c]Br;118.949:c([c])([c][c]Cl)Cl;120.9266:[c]([c]Br)[O];130.907:c([c]Br)([c])[O];132.9651:c([c][c])([c][c]Cl)Cl;133.9661:c([c][c])([c][c]Cl)Cl;134.9644:c([c][c])([c][c]Cl)Cl;145.975:c1([c][c][c]c([c]1)Cl)Cl;150.9755:c([c])([c]c([c][O])Cl)Cl;162.973:c1([c][c]c(c([c]1)Cl)[O])Cl;176.9124:[c]([c][c]Br)[c][c]Cl 239.874432176 CNP0322036 C6H3BrCl2O 85.9629:[C3HClO-2H]+;86.9626:[C3HClO-H]+;98.9596:[C4H2ClO-2H]+;99.9604:[C4H2ClO-H]+;100.8939:[C2Br-2H]+;118.949:[C4H2Cl2-H]+;120.9266:[C2HBrO]+H+;130.907:[C3HBrO-H]+;132.9651:[C5H2Cl2]+H+;133.9661:[C5H2Cl2+H]+H+;134.9644:[C5H2Cl2+2H]+H+;145.975:[C6HCl2+2H]+H+;150.9755:[C5H3Cl2O+H]+H+;162.973:[C6H3Cl2O+H]+H+;176.9124:[C5H2BrCl]+H+ UHFFFAOYSA FRPHJINKMDMSPH 84.07636428232105 85.9629_17.0;86.9626_16.3;98.9596_124.9;99.9604_15.0;100.8939_17.9;118.949_10.4;120.9266_10.9;130.907_15.4;132.9651_31.8;133.9661_11.6;134.9644_31.8;145.975_18.8;150.9755_54.5;162.973_52.2;176.9124_17.9 15 84 2037 2037_CNP0322036 1.0 1.0 InChI=1S/C14H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h7-8H,2-6,9-13H2,1H3,(H,15,16) 696.0;696.0;1191.0;448.0;796.0;696.0;808.0;896.0;696.0;696.0;348.0;896.0;696.0;348.0;708.0 2 55.054:[C]([C])[C]=[C];69.0703:[C]([C])[C][C]=[C];81.0706:[C]([C])[C][C][C]=[C];83.0856:[C]([C])[C][C][C]=[C];85.0641:[C]([C])[C][C][C]=O;93.0693:[C](=[C])[C][C][C][C][C];95.0856:[C](=[C])[C][C][C][C][C];97.1012:[C]([C])[C][C][C][C]=[C];101.0597:[C]([C])[C][C]C(=O)[O];107.0854:[C]([C])=[C][C][C][C][C][C];109.1023:[C]([C])=[C][C][C][C][C][C];111.1179:[C]([C])[C][C][C][C][C]=[C];123.0803:[C](=[C])[C][C][C][C][C][C]=O;155.1438:[C]([C])[C]=[C][C][C][C][C][C][C][O];157.1257:[C]([C])=[C][C][C][C][C][C]C(=O)[O] 226.193280072 CNP0217475 C14H26O2 55.054:[C4H6]+H+;69.0703:[C5H8]+H+;81.0706:[C6H10-H]+;83.0856:[C6H10]+H+;85.0641:[C5H7O+H]+H+;93.0693:[C7H11-2H]+;95.0856:[C7H11]+;97.1012:[C7H12]+H+;101.0597:[C5H9O2]+;107.0854:[C8H13-2H]+;109.1023:[C8H13]+;111.1179:[C8H15]+;123.0803:[C8H11O]+;155.1438:[C10H17O+H]+H+;157.1257:[C9H15O2+H]+H+ UHFFFAOYSA ZVXDGKJSUPWREP 213.22613040304844 55.054_116.0;69.0703_142.7;81.0706_99.9;83.0856_119.5;85.0641_76.7;93.0693_123.1;95.0856_178.4;97.1012_249.8;101.0597_303.3;107.0854_128.4;109.1023_137.4;111.1179_132.0;123.0803_92.8;155.1438_116.0;157.1257_78.5 15 47 1020 1020_CNP0217475 1.0 0.9815711314856358 InChI=1S/C14H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h3-4H,2,5-13H2,1H3,(H,15,16) 348.0;348.0;808.0;348.0;796.0;348.0;808.0;796.0;348.0;348.0;796.0;348.0;908.0 2 55.054:[C]([C])[C]=[C];69.0703:[C]([C])[C]=[C][C];81.0706:[C]([C])=[C][C][C][C];83.0856:[C]([C])[C]=[C][C][C];85.0641:[C]([C])[C][C][C]=O;95.0856:[C]([C])=[C][C][C][C][C];97.1012:[C]([C])[C]=[C][C][C][C];101.0597:[C]([C])[C][C]C(=O)[O];109.1023:[C]([C])=[C][C][C][C][C][C];111.1179:[C]([C])[C]=[C][C][C][C][C];123.0803:[C]([C])[C][C][C][C][C][C]=O;155.1438:[C]([C])[C][C][C][C][C][C][C][C]=O;157.1257:[C]([C])[C][C][C][C][C][C]C(=O)[O] 226.193280072 CNP0128284 C14H26O2 55.054:[C4H7]+;69.0703:[C5H9]+;81.0706:[C6H10-H]+;83.0856:[C6H11]+;85.0641:[C5H7O+H]+H+;95.0856:[C7H12-H]+;97.1012:[C7H13]+;101.0597:[C5H9O2]+;109.1023:[C8H14-H]+;111.1179:[C8H15]+;123.0803:[C8H13O-2H]+;155.1438:[C10H17O+H]+H+;157.1257:[C9H17O2]+ UHFFFAOYSA FWWOMPFHMRPXIH 209.296614082024 55.054_116.0;69.0703_142.7;81.0706_99.9;83.0856_119.5;85.0641_76.7;95.0856_178.4;97.1012_249.8;101.0597_303.3;109.1023_137.4;111.1179_132.0;123.0803_92.8;155.1438_116.0;157.1257_78.5 13 47 1020 1020_CNP0128284 0.9894608399773388 0.9560257417875182 InChI=1S/C14H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h4-5H,2-3,6-13H2,1H3,(H,15,16) 696.0;348.0;1172.0;348.0;796.0;348.0;808.0;796.0;348.0;348.0;796.0;348.0;908.0 2 55.054:[C]([C])[C]=[C];69.0703:[C]([C])[C][C]=[C];81.0706:[C]([C])[C]=[C][C][C];83.0856:[C]([C])[C][C]=[C][C];85.0641:[C]([C])[C][C][C]=O;95.0856:[C]([C])[C]=[C][C][C][C];97.1012:[C]([C])[C][C]=[C][C][C];101.0597:[C]([C])[C][C]C(=O)[O];109.1023:[C]([C])[C]=[C][C][C][C][C];111.1179:[C]([C])[C][C]=[C][C][C][C];123.0803:[C]([C])[C][C][C][C][C][C]=O;155.1438:[C]([C])[C][C][C][C][C][C][C][C]=O;157.1257:[C]([C])[C][C][C][C][C][C]C(=O)[O] 226.193280072 CNP0296382 C14H26O2 55.054:[C4H6]+H+;69.0703:[C5H9]+;81.0706:[C6H10-H]+;83.0856:[C6H11]+;85.0641:[C5H7O+H]+H+;95.0856:[C7H12-H]+;97.1012:[C7H13]+;101.0597:[C5H9O2]+;109.1023:[C8H14-H]+;111.1179:[C8H15]+;123.0803:[C8H13O-2H]+;155.1438:[C10H16O+2H]+H+;157.1257:[C9H17O2]+ UHFFFAOYSA DECRAQHRGOCKEG 203.84966948705647 55.054_116.0;69.0703_142.7;81.0706_99.9;83.0856_119.5;85.0641_76.7;95.0856_178.4;97.1012_249.8;101.0597_303.3;109.1023_137.4;111.1179_132.0;123.0803_92.8;155.1438_116.0;157.1257_78.5 13 47 1020 1020_CNP0296382 0.9733186455948488 0.9539795977365196 InChI=1S/C14H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h11-12H,2-10,13H2,1H3,(H,15,16) 696.0;696.0;1191.0;448.0;696.0;696.0;1191.0;896.0;696.0;696.0;448.0;896.0;696.0;696.0;708.0 2 55.054:[C]([C])[C]=[C];69.0703:[C]([C])[C][C]=[C];81.0706:[C]([C])[C][C]=[C][C];83.0856:[C]([C])[C][C][C]=[C];85.0641:[C]([C])=[C][C][C][O];93.0693:[C]([C])[C][C][C]=[C][C];95.0856:[C]([C])[C][C][C]=[C][C];97.1012:[C]([C])[C][C][C][C]=[C];101.0597:[C]([C])=[C][C]C(=O)[O];107.0854:[C]([C])[C][C][C][C]=[C][C];109.1023:[C]([C])[C][C][C][C]=[C][C];111.1179:[C]([C])[C][C][C][C][C]=[C];123.0803:[C]([C])[C][C][C]=[C][C][C]=O;155.1438:[C]([C])[C][C][C][C][C]=[C][C][C][O];157.1257:[C]([C])[C][C][C][C]=[C][C]C(=O)[O] 226.193280072 CNP0286494 C14H26O2 55.054:[C4H6]+H+;69.0703:[C5H8]+H+;81.0706:[C6H9]+;83.0856:[C6H10]+H+;85.0641:[C5H7O+H]+H+;93.0693:[C7H11-2H]+;95.0856:[C7H11]+;97.1012:[C7H12]+H+;101.0597:[C5H7O2+H]+H+;107.0854:[C8H13-2H]+;109.1023:[C8H13]+;111.1179:[C8H14]+H+;123.0803:[C8H11O]+;155.1438:[C10H17O+H]+H+;157.1257:[C9H15O2+H]+H+ UHFFFAOYSA KYQLBACAKNAOOC 203.4133781088148 55.054_116.0;69.0703_142.7;81.0706_99.9;83.0856_119.5;85.0641_76.7;93.0693_123.1;95.0856_178.4;97.1012_249.8;101.0597_303.3;107.0854_128.4;109.1023_137.4;111.1179_132.0;123.0803_92.8;155.1438_116.0;157.1257_78.5 15 47 1020 1020_CNP0286494 0.9698271168277032 0.9390655962443578 InChI=1S/C14H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h12-13H,2-11H2,1H3,(H,15,16) 796.0;796.0;1191.0;448.0;696.0;796.0;1191.0;896.0;696.0;796.0;448.0;896.0;696.0;796.0;708.0 2 55.054:[C]([C])[C][C];69.0703:[C]([C])[C][C][C];81.0706:[C]([C])[C][C][C]=[C];83.0856:[C]([C])[C][C][C][C];85.0641:[C]([C])[C]=[C][C][O];93.0693:[C]([C])[C][C][C][C]=[C];95.0856:[C]([C])[C][C][C][C]=[C];97.1012:[C]([C])[C][C][C][C][C];101.0597:[C]([C])[C]=[C]C(=O)[O];107.0854:[C]([C])[C][C][C][C][C]=[C];109.1023:[C]([C])[C][C][C][C][C]=[C];111.1179:[C]([C])[C][C][C][C][C][C];123.0803:[C]([C])[C][C][C][C]=[C][C]=O;155.1438:[C]([C])[C][C][C][C][C][C]=[C][C][O];157.1257:[C]([C])[C][C][C][C][C]=[C]C(=O)[O] 226.193280072 CNP0189070 C14H26O2 55.054:[C4H8-H]+;69.0703:[C5H10-H]+;81.0706:[C6H9]+;83.0856:[C6H12-H]+;85.0641:[C5H7O+H]+H+;93.0693:[C7H11-2H]+;95.0856:[C7H11]+;97.1012:[C7H14-H]+;101.0597:[C5H7O2+H]+H+;107.0854:[C8H13-2H]+;109.1023:[C8H13]+;111.1179:[C8H16-H]+;123.0803:[C8H11O]+;155.1438:[C10H17O+H]+H+;157.1257:[C9H15O2+H]+H+ UHFFFAOYSA IBYFOBGPNPINBU 200.23332328181587 55.054_116.0;69.0703_142.7;81.0706_99.9;83.0856_119.5;85.0641_76.7;93.0693_123.1;95.0856_178.4;97.1012_249.8;101.0597_303.3;107.0854_128.4;109.1023_137.4;111.1179_132.0;123.0803_92.8;155.1438_116.0;157.1257_78.5 15 47 1020 1020_CNP0189070 0.9604795683601971 0.935574918875296 InChI=1S/C14H26O2/c1-11(2)7-6-8-13(5)9-10-16-14(15)12(3)4/h7,12-13H,6,8-10H2,1-5H3 348.0;796.0;348.0;348.0;360.0;348.0;1160.0;348.0;808.0;796.0;696.0;348.0 2 55.054:C([C])([C])=[C];69.0703:[C]([C])=C([C])[C];81.0706:[C][C][C][C]([C])[C];83.0856:[C]([C][C])=C([C])[C];85.0641:[C]([C][C]([C])[C])[O];95.0856:[C]([C][C][C][C])=[C][C];97.1012:[C]([C][C][C][C])=[C][C];101.0597:[C]([C])([C])C(=O)O[C];109.1023:[C]([C][C][C]([C])[C])=[C][C];111.1179:[C]([C][C][C][C])=C([C])[C];155.1438:[C]([C][C][C]([C])[C][C][O])=C([C])[C];157.1257:[C]([C][C]([C])[C])OC([C]([C])[C])=O 226.193280072 CNP0145483 C14H26O2 55.054:[C4H7]+;69.0703:[C5H9]+;81.0706:[C6H11-2H]+;83.0856:[C6H11]+;85.0641:[C5H10O-H]+;95.0856:[C7H12-H]+;97.1012:[C7H12]+H+;101.0597:[C5H9O2]+;109.1023:[C8H14-H]+;111.1179:[C8H15]+;155.1438:[C10H19O]+;157.1257:[C9H17O2]+ UHFFFAOYSA ZGPPERKMXSGYRK 199.4890196539253 55.054_116.0;69.0703_142.7;81.0706_99.9;83.0856_119.5;85.0641_76.7;95.0856_178.4;97.1012_249.8;101.0597_303.3;109.1023_137.4;111.1179_132.0;155.1438_116.0;157.1257_78.5 12 47 1020 1020_CNP0145483 0.9754224457159872 0.935574918875296 InChI=1S/C14H26O2/c1-5-7-14(15)16-11-10-13(4)9-6-8-12(2)3/h8,13H,5-7,9-11H2,1-4H3 348.0;796.0;348.0;348.0;360.0;348.0;1160.0;348.0;808.0;796.0;696.0;348.0 2 55.054:C([C])([C])=[C];69.0703:[C]([C])=C([C])[C];81.0706:[C][C][C][C]([C])[C];83.0856:[C]([C][C])=C([C])[C];85.0641:[C]([C][C]([C])[C])[O];95.0856:[C]([C][C][C][C])=[C][C];97.1012:[C]([C][C][C][C])=[C][C];101.0597:[C]([C])[C]C(=O)O[C];109.1023:[C]([C][C][C]([C])[C])=[C][C];111.1179:[C]([C][C][C][C])=C([C])[C];155.1438:[C]([C][C][C]([C])[C][C][O])=C([C])[C];157.1257:[C]([C])[C]C(=O)O[C][C][C]([C])[C] 226.193280072 CNP0359188 C14H26O2 55.054:[C4H7]+;69.0703:[C5H9]+;81.0706:[C6H11-2H]+;83.0856:[C6H11]+;85.0641:[C5H10O-H]+;95.0856:[C7H12-H]+;97.1012:[C7H12]+H+;101.0597:[C5H9O2]+;109.1023:[C8H14-H]+;111.1179:[C8H15]+;155.1438:[C10H19O]+;157.1257:[C9H17O2]+ UHFFFAOYSA XQPZQXTWYZAXAK 199.4890196539253 55.054_116.0;69.0703_142.7;81.0706_99.9;83.0856_119.5;85.0641_76.7;95.0856_178.4;97.1012_249.8;101.0597_303.3;109.1023_137.4;111.1179_132.0;155.1438_116.0;157.1257_78.5 12 47 1020 1020_CNP0359188 0.9787627587302182 0.9265173029195306 InChI=1S/C14H26O2/c1-3-4-5-6-7-8-9-10-11-12-13-16-14(2)15/h4-5H,3,6-13H2,1-2H3 348.0;796.0;348.0;348.0;708.0;348.0;796.0;348.0;808.0;796.0;348.0;348.0 2 55.054:[C]([C])[C]=[C];69.0703:[C]([C])[C]=[C][C];81.0706:[C]([C])=[C][C][C][C];83.0856:[C]([C])[C]=[C][C][C];85.0641:[C]([C])[C][C][C][O];95.0856:[C]([C])=[C][C][C][C][C];97.1012:[C]([C])[C]=[C][C][C][C];101.0597:[C]([C])[C]OC([C])=O;109.1023:[C]([C])=[C][C][C][C][C][C];111.1179:[C]([C])[C]=[C][C][C][C][C];155.1438:[C](=[C])[C][C][C][C][C][C][C][C][O];157.1257:[C]([C])[C][C][C][C][C]OC([C])=O 226.193280072 CNP0132176 C14H26O2 55.054:[C4H7]+;69.0703:[C5H9]+;81.0706:[C6H10-H]+;83.0856:[C6H11]+;85.0641:[C5H10O-H]+;95.0856:[C7H12-H]+;97.1012:[C7H13]+;101.0597:[C5H9O2]+;109.1023:[C8H14-H]+;111.1179:[C8H15]+;155.1438:[C10H18O]+H+;157.1257:[C9H17O2]+ UHFFFAOYSA MFFQOUCMBNXSBK 197.55769925300055 55.054_116.0;69.0703_142.7;81.0706_99.9;83.0856_119.5;85.0641_76.7;95.0856_178.4;97.1012_249.8;101.0597_303.3;109.1023_137.4;111.1179_132.0;155.1438_116.0;157.1257_78.5 12 47 1020 1020_CNP0132176 0.972687404280131 0.9194450728918744 InChI=1S/C14H26O2/c1-3-4-5-6-7-8-9-10-11-12-13-16-14(2)15/h5-6H,3-4,7-13H2,1-2H3 696.0;796.0;348.0;348.0;708.0;348.0;796.0;348.0;808.0;796.0;348.0;348.0 2 55.054:[C]([C])[C]=[C];69.0703:[C]([C])[C][C]=[C];81.0706:[C]([C])[C]=[C][C][C];83.0856:[C]([C])[C][C]=[C][C];85.0641:[C]([C])[C][C][C][O];95.0856:[C]([C])[C]=[C][C][C][C];97.1012:[C]([C])[C][C]=[C][C][C];101.0597:[C]([C])[C]OC([C])=O;109.1023:[C]([C])[C]=[C][C][C][C][C];111.1179:[C]([C])[C][C]=[C][C][C][C];155.1438:[C]([C])=[C][C][C][C][C][C][C][C][O];157.1257:[C]([C])[C][C][C][C][C]OC([C])=O 226.193280072 CNP0304445 C14H26O2 55.054:[C4H6]+H+;69.0703:[C5H9]+;81.0706:[C6H10-H]+;83.0856:[C6H11]+;85.0641:[C5H10O-H]+;95.0856:[C7H12-H]+;97.1012:[C7H13]+;101.0597:[C5H9O2]+;109.1023:[C8H14-H]+;111.1179:[C8H15]+;155.1438:[C10H18O]+H+;157.1257:[C9H17O2]+ UHFFFAOYSA SUCYDSJQVVGOIW 196.0497150108832 55.054_116.0;69.0703_142.7;81.0706_99.9;83.0856_119.5;85.0641_76.7;95.0856_178.4;97.1012_249.8;101.0597_303.3;109.1023_137.4;111.1179_132.0;155.1438_116.0;157.1257_78.5 12 47 1020 1020_CNP0304445 0.9682184447859437 0.9177474265898482 InChI=1S/C14H26O2/c1-11(2)7-8-14(5,6)12-15-9-13(3,4)10-16-12/h7,12H,8-10H2,1-6H3 348.0;348.0;708.0;348.0;1432.0;1332.0;820.0;796.0;696.0;696.0;1268.0;1068.0;348.0;1268.0 2 55.054:C([C])([C])=[C];69.0703:[C][C]=C([C])[C];81.0706:[C]([C])C([C])([C])[C];83.0856:[C]([C])C([C])([C])[C];85.0641:C([C])([C])([C])[C][O];95.0856:[C]([C]=[C][C])[C]([C])[C];97.1012:[C]([C]=[C][C])[C]([C])[C];101.0597:[C]1([C])[C]O[C]O[C]1;107.0854:[C]([C]=[C][C])C([C])([C])[C];109.1023:[C]([C]=[C][C])C([C])([C])[C];111.1179:[C]([C]=C([C])[C])[C]([C])[C];123.0803:[C]([C]=[C][C])C([C])([C])[C][O];155.1438:[C]([C]=C([C])[C])C([C])([C])[C]O[C];157.1257:C1([C])([C])[C]O[C]([C]([C])[C])O[C]1 226.193280072 CNP0246812 C14H26O2 55.054:[C4H7]+;69.0703:[C5H9]+;81.0706:[C6H10-H]+;83.0856:[C6H10]+H+;85.0641:[C5H10O-H]+;95.0856:[C7H12-H]+;97.1012:[C7H12]+H+;101.0597:[C5H8O2]+H+;107.0854:[C8H13-2H]+;109.1023:[C8H13]+;111.1179:[C8H15]+;123.0803:[C8H13O-2H]+;155.1438:[C10H18O]+H+;157.1257:[C9H17O2]+ UHFFFAOYSA QPSCTLYEKUXBCV 195.6877324591091 55.054_116.0;69.0703_142.7;81.0706_99.9;83.0856_119.5;85.0641_76.7;95.0856_178.4;97.1012_249.8;101.0597_303.3;107.0854_128.4;109.1023_137.4;111.1179_132.0;123.0803_92.8;155.1438_116.0;157.1257_78.5 14 47 1020 1020_CNP0246812 0.9317285624011239 0.909555325692938 InChI=1S/C14H26O2/c1-3-4-5-6-7-8-9-10-11-12-13-16-14(2)15/h3-4H,5-13H2,1-2H3 348.0;796.0;348.0;348.0;972.0;348.0;796.0;348.0;808.0;796.0;348.0;348.0 2 55.054:[C]([C])=[C][C];69.0703:[C]([C])=[C][C][C];81.0706:[C](=[C])[C][C][C][C];83.0856:[C]([C])=[C][C][C][C];85.0641:[C]([C])[C][C][C][O];95.0856:[C](=[C])[C][C][C][C][C];97.1012:[C]([C])=[C][C][C][C][C];101.0597:[C]([C])[C]OC([C])=O;109.1023:[C](=[C])[C][C][C][C][C][C];111.1179:[C]([C])=[C][C][C][C][C][C];155.1438:[C]([C])[C][C][C][C][C][C][C][C][O];157.1257:[C]([C])[C][C][C][C][C]OC([C])=O 226.193280072 CNP0230290 C14H26O2 55.054:[C4H7]+;69.0703:[C5H9]+;81.0706:[C6H10-H]+;83.0856:[C6H11]+;85.0641:[C5H10O-H]+;95.0856:[C7H12-H]+;97.1012:[C7H13]+;101.0597:[C5H9O2]+;109.1023:[C8H14-H]+;111.1179:[C8H15]+;155.1438:[C10H19O]+;157.1257:[C9H17O2]+ UHFFFAOYSA JARZGLPTLYDJAG 193.9409624849896 55.054_116.0;69.0703_142.7;81.0706_99.9;83.0856_119.5;85.0641_76.7;95.0856_178.4;97.1012_249.8;101.0597_303.3;109.1023_137.4;111.1179_132.0;155.1438_116.0;157.1257_78.5 12 47 1020 1020_CNP0230290 0.9619690892832296 0.9089105216374046 InChI=1S/C14H26O2/c1-3-5-7-8-9-10-11-12-14(15)16-13-6-4-2/h11-12H,3-10,13H2,1-2H3 696.0;460.0;696.0;448.0;796.0;696.0;908.0;796.0;696.0;348.0;796.0;696.0;808.0 2 55.054:[C]([C])[C]=[C];69.0703:[C]([C])[C][C]=[C];81.0706:[C]([C])[C][C][C]=[C];83.0856:[C]([C])[C][C][C]=[C];85.0641:[C]([C])[C]=[C][C]=O;95.0856:[C]([C])[C][C][C][C]=[C];97.1012:[C]([C])[C][C][C][C]=[C];101.0597:[C]([C])[C][C]O[C]=O;109.1023:[C]([C])[C][C][C][C][C]=[C];111.1179:[C]([C])[C][C][C][C][C]=[C];123.0803:[C]([C])[C][C][C][C]=[C][C]=O;155.1438:[C]([C])[C][C][C][C][C][C]=[C][C]=O;157.1257:[C]([C])[C][C]OC([C]=[C][C][C])=O 226.193280072 CNP0002822 C14H26O2 55.054:[C4H6]+H+;69.0703:[C5H8]+H+;81.0706:[C6H10-H]+;83.0856:[C6H10]+H+;85.0641:[C5H6O+2H]+H+;95.0856:[C7H12-H]+;97.1012:[C7H12]+H+;101.0597:[C5H9O2]+;109.1023:[C8H14-H]+;111.1179:[C8H14]+H+;123.0803:[C8H12O-H]+;155.1438:[C10H17O+H]+H+;157.1257:[C9H15O2+H]+H+ UHFFFAOYSA DTCZJIDFDTTXSG 193.80347341136 55.054_116.0;69.0703_142.7;81.0706_99.9;83.0856_119.5;85.0641_76.7;95.0856_178.4;97.1012_249.8;101.0597_303.3;109.1023_137.4;111.1179_132.0;123.0803_92.8;155.1438_116.0;157.1257_78.5 13 47 1020 1020_CNP0002822 0.9800909611492359 0.9086177803812606 InChI=1S/C14H26O2/c1-11(2)7-6-8-13(5)9-10-16-14(15)12(3)4/h12-13H,1,6-10H2,2-5H3 348.0;796.0;348.0;348.0;360.0;348.0;348.0;808.0;796.0;696.0;348.0 2 55.054:C(=[C])([C])[C];69.0703:[C]([C])C(=[C])[C];83.0856:[C]([C][C])C(=[C])[C];85.0641:[C]([C][C]([C])[C])[O];95.0856:[C]([C][C][C][C])[C]=[C];97.1012:[C]([C][C][C][C])[C]=[C];101.0597:[C]([C])([C])C(=O)O[C];109.1023:[C]([C][C][C]([C])[C])[C]=[C];111.1179:[C]([C][C][C][C])C(=[C])[C];155.1438:[C]([C][C][C]([C])[C][C][O])C(=[C])[C];157.1257:[C]([C][C]([C])[C])OC([C]([C])[C])=O 226.193280072 CNP0002841 C14H26O2 55.054:[C4H7]+;69.0703:[C5H9]+;83.0856:[C6H11]+;85.0641:[C5H10O-H]+;95.0856:[C7H12-H]+;97.1012:[C7H12]+H+;101.0597:[C5H9O2]+;109.1023:[C8H14-H]+;111.1179:[C8H15]+;155.1438:[C10H19O]+;157.1257:[C9H17O2]+ UHFFFAOYSA KHCGLDOOFYZQKU 193.7410533261031 55.054_116.0;69.0703_142.7;83.0856_119.5;85.0641_76.7;95.0856_178.4;97.1012_249.8;101.0597_303.3;109.1023_137.4;111.1179_132.0;155.1438_116.0;157.1257_78.5 11 47 1020 1020_CNP0002841 0.9556318383041028 0.9086177803812606 InChI=1S/C14H26O2/c1-5-7-14(15)16-11-10-13(4)9-6-8-12(2)3/h13H,2,5-11H2,1,3-4H3 348.0;796.0;348.0;348.0;360.0;348.0;348.0;808.0;796.0;696.0;348.0 2 55.054:C(=[C])([C])[C];69.0703:[C]([C])C(=[C])[C];83.0856:[C]([C][C])C(=[C])[C];85.0641:[C]([C][C]([C])[C])[O];95.0856:[C]([C][C][C][C])[C]=[C];97.1012:[C]([C][C][C][C])[C]=[C];101.0597:[C]([C])[C]C(=O)O[C];109.1023:[C]([C][C][C]([C])[C])[C]=[C];111.1179:[C]([C][C][C][C])C(=[C])[C];155.1438:[C]([C][C][C]([C])[C][C][O])C(=[C])[C];157.1257:[C]([C])[C]C(=O)O[C][C][C]([C])[C] 226.193280072 CNP0002842 C14H26O2 55.054:[C4H7]+;69.0703:[C5H9]+;83.0856:[C6H11]+;85.0641:[C5H10O-H]+;95.0856:[C7H12-H]+;97.1012:[C7H12]+H+;101.0597:[C5H9O2]+;109.1023:[C8H14-H]+;111.1179:[C8H15]+;155.1438:[C10H19O]+;157.1257:[C9H17O2]+ UHFFFAOYSA PYGYQOOIXMJQOJ 193.7410533261031 55.054_116.0;69.0703_142.7;83.0856_119.5;85.0641_76.7;95.0856_178.4;97.1012_249.8;101.0597_303.3;109.1023_137.4;111.1179_132.0;155.1438_116.0;157.1257_78.5 11 47 1020 1020_CNP0002842 0.95849136462122 0.8952323123219016 InChI=1S/C14H26O2/c1-3-4-5-6-7-8-9-10-11-12-13-16-14(2)15/h8-9H,3-7,10-13H2,1-2H3 696.0;696.0;708.0;448.0;796.0;696.0;972.0;796.0;696.0;348.0;796.0;348.0;1291.0 2 55.054:[C]([C])[C]=[C];69.0703:[C]([C])[C][C]=[C];81.0706:[C]([C])[C][C][C]=[C];83.0856:[C]([C])[C][C][C]=[C];85.0641:[C]([C])[C][C][C][O];95.0856:[C]([C])[C][C][C][C]=[C];97.1012:[C]([C])[C][C][C][C]=[C];101.0597:[C]([C])[C]OC([C])=O;109.1023:[C]([C])[C][C][C][C]=[C][C];111.1179:[C]([C])[C][C][C][C][C]=[C];123.0803:[C](=[C])[C][C][C][C]O[C][C];155.1438:[C]([C])[C][C][C]=[C][C][C][C][C][O];157.1257:[C]([C])=[C][C][C][C][C]OC([C])=O 226.193280072 CNP0212830 C14H26O2 55.054:[C4H6]+H+;69.0703:[C5H8]+H+;81.0706:[C6H10-H]+;83.0856:[C6H10]+H+;85.0641:[C5H9O]+;95.0856:[C7H12-H]+;97.1012:[C7H12]+H+;101.0597:[C5H9O2]+;109.1023:[C8H14-H]+;111.1179:[C8H15]+;123.0803:[C8H13O-2H]+;155.1438:[C10H18O]+H+;157.1257:[C9H15O2+H]+H+ UHFFFAOYSA FOEWNRTZASNZJY 190.8869217681724 55.054_116.0;69.0703_142.7;81.0706_99.9;83.0856_119.5;85.0641_76.7;95.0856_178.4;97.1012_249.8;101.0597_303.3;109.1023_137.4;111.1179_132.0;123.0803_92.8;155.1438_116.0;157.1257_78.5 13 47 1020 1020_CNP0212830 0.9481605566344706 0.8931847934508446 InChI=1S/C14H26O2/c1-3-4-5-6-7-8-9-10-11-12-13-16-14(2)15/h3H,1,4-13H2,2H3 348.0;1160.0;348.0;348.0;808.0;348.0;1160.0;348.0;808.0;1160.0;348.0;348.0 2 55.054:[C](=[C])[C][C];69.0703:[C](=[C])[C][C][C];81.0706:[C]([C])[C][C][C][C];83.0856:[C](=[C])[C][C][C][C];85.0641:[C]([C])[C][C][C][O];95.0856:[C]([C])[C][C][C][C][C];97.1012:[C](=[C])[C][C][C][C][C];101.0597:[C]([C])[C]OC([C])=O;109.1023:[C]([C])[C][C][C][C][C][C];111.1179:[C](=[C])[C][C][C][C][C][C];155.1438:[C]([C])[C][C][C][C][C][C][C][C][O];157.1257:[C]([C])[C][C][C][C][C]OC([C])=O 226.193280072 CNP0406625 C14H26O2 55.054:[C4H7]+;69.0703:[C5H9]+;81.0706:[C6H11-2H]+;83.0856:[C6H11]+;85.0641:[C5H10O-H]+;95.0856:[C7H13-2H]+;97.1012:[C7H13]+;101.0597:[C5H9O2]+;109.1023:[C8H15-2H]+;111.1179:[C8H15]+;155.1438:[C10H20O-H]+;157.1257:[C9H17O2]+ UHFFFAOYSA ANBOMSJGDBBKMR 190.45033724236967 55.054_116.0;69.0703_142.7;81.0706_99.9;83.0856_119.5;85.0641_76.7;95.0856_178.4;97.1012_249.8;101.0597_303.3;109.1023_137.4;111.1179_132.0;155.1438_116.0;157.1257_78.5 12 47 1020 1020_CNP0406625 0.9427431751471513 0.885212766865879 InChI=1S/C14H26O2/c1-11(2)6-5-7-12(3)10-14-15-9-8-13(4)16-14/h6,12-14H,5,7-10H2,1-4H3 348.0;796.0;348.0;348.0;720.0;348.0;1160.0;348.0;1056.0;796.0;696.0;348.0 2 55.054:C([C])([C])=[C];69.0703:[C]([C])=C([C])[C];81.0706:[C][C][C][C]([C])[C];83.0856:[C]([C][C])=C([C])[C];85.0641:[C]([C])([C])O[C][C];95.0856:[C]([C][C][C][C])=[C][C];97.1012:[C]([C][C][C][C])=[C][C];101.0597:[C]1[C][C]([C])O[C]O1;109.1023:[C]([C][C][C]([C])[C])=[C][C];111.1179:[C]([C][C][C][C])=C([C])[C];155.1438:[C]([C][C][C]([C])[C][C][O])=C([C])[C];157.1257:[C]1[C][C]([C])O[C]([C][C]([C])[C])O1 226.193280072 CNP0364631 C14H26O2 55.054:[C4H7]+;69.0703:[C5H9]+;81.0706:[C6H11-2H]+;83.0856:[C6H11]+;85.0641:[C5H9O]+;95.0856:[C7H12-H]+;97.1012:[C7H12]+H+;101.0597:[C5H9O2]+;109.1023:[C8H14-H]+;111.1179:[C8H15]+;155.1438:[C10H18O]+H+;157.1257:[C9H17O2]+ UHFFFAOYSA IKWKPGJFLCMUKW 188.75049286218723 55.054_116.0;69.0703_142.7;81.0706_99.9;83.0856_119.5;85.0641_76.7;95.0856_178.4;97.1012_249.8;101.0597_303.3;109.1023_137.4;111.1179_132.0;155.1438_116.0;157.1257_78.5 12 47 1020 1020_CNP0364631 0.9186570280800257 0.8819170385815851 InChI=1S/C14H26O2/c1-5-8-9-10-14(7-3)11-12(6-2)13(4,15)16-14/h9-10,12,15H,5-8,11H2,1-4H3 696.0;348.0;1156.0;348.0;1056.0;1068.0;808.0;1256.0;1056.0;1056.0;808.0;1256.0;808.0;708.0;1256.0 2 55.054:[C]([C])[C]=[C];69.0703:[C]([C])[C][C]=[C];81.0706:[C]([C])[C][C]=[C][C];83.0856:[C]([C])[C]([C])[C][C];85.0641:[C]([C])[C][C]([C])[O];93.0693:[C]([C])[C][C]=[C][C][C];95.0856:[C]([C])[C][C]=[C][C][C];97.1012:[C]([C])[C][C][C][C][C];101.0597:[C]([C])[C]C([C])([O])[O];107.0854:[C]([C])[C]([C]=[C][C][C])[C];109.1023:[C]([C])[C][C]=[C][C][C][C];111.1179:[C]([C])[C][C]=[C][C][C][C];123.0803:[C]([C])C([C]=[C][C][C])([C])[O];155.1438:[C]([C])[C][C]C([C][C])([C]=[C][C])[O];157.1257:[C]([C])[C]1[C][C]([C][C])OC1([C])[O] 226.193280072 CNP0332579 C14H26O2 55.054:[C4H6]+H+;69.0703:[C5H9]+;81.0706:[C6H9]+;83.0856:[C6H10]+H+;85.0641:[C5H10O-H]+;93.0693:[C7H11-2H]+;95.0856:[C7H11]+;97.1012:[C7H13]+;101.0597:[C5H10O2-H]+;107.0854:[C8H13-2H]+;109.1023:[C8H14-H]+;111.1179:[C8H14]+H+;123.0803:[C8H13O-2H]+;155.1438:[C10H17O+H]+H+;157.1257:[C9H17O2]+ UHFFFAOYSA YUFOLFJAYLDZGK 188.04775747326735 55.054_116.0;69.0703_142.7;81.0706_99.9;83.0856_119.5;85.0641_76.7;93.0693_123.1;95.0856_178.4;97.1012_249.8;101.0597_303.3;107.0854_128.4;109.1023_137.4;111.1179_132.0;123.0803_92.8;155.1438_116.0;157.1257_78.5 15 47 1020 1020_CNP0332579 0.9308526369282614 0.8748891411597596 InChI=1S/C14H26O2/c1-3-4-5-6-7-8-9-10-11-12-13-16-14(2)15/h6-7H,3-5,8-13H2,1-2H3 696.0;796.0;696.0;348.0;708.0;612.0;796.0;348.0;808.0;796.0;348.0;348.0 2 55.054:[C]([C])[C]=[C];69.0703:[C]([C])[C][C]=[C];81.0706:[C]([C])[C][C]=[C][C];83.0856:[C]([C])[C][C][C]=[C];85.0641:[C]([C])[C][C][C][O];95.0856:[C]([C])[C][C]=[C][C][C];97.1012:[C]([C])[C][C][C]=[C][C];101.0597:[C]([C])[C]OC([C])=O;109.1023:[C]([C])[C][C]=[C][C][C][C];111.1179:[C]([C])[C][C][C]=[C][C][C];155.1438:[C]([C])[C]=[C][C][C][C][C][C][C][O];157.1257:[C]([C])[C][C][C][C][C]OC([C])=O 226.193280072 CNP0179053 C14H26O2 55.054:[C4H6]+H+;69.0703:[C5H8]+H+;81.0706:[C6H10-H]+;83.0856:[C6H11]+;85.0641:[C5H10O-H]+;95.0856:[C7H12-H]+;97.1012:[C7H13]+;101.0597:[C5H9O2]+;109.1023:[C8H14-H]+;111.1179:[C8H15]+;155.1438:[C10H18O]+H+;157.1257:[C9H16O2]+H+ UHFFFAOYSA MUZGQHWTRUVFLG 186.54922610114195 55.054_116.0;69.0703_142.7;81.0706_99.9;83.0856_119.5;85.0641_76.7;95.0856_178.4;97.1012_249.8;101.0597_303.3;109.1023_137.4;111.1179_132.0;155.1438_116.0;157.1257_78.5 12 47 1020 1020_CNP0179053 0.9385044483132304 0.8589533261703145 InChI=1S/C14H26O2/c1-6-15-14(16-7-2)11-13(5)10-8-9-12(3)4/h9,11,14H,6-8,10H2,1-5H3 348.0;348.0;920.0;348.0;960.0;348.0;1160.0;960.0;1060.0;960.0;796.0;696.0;612.0 2 55.054:C([C])([C])=[C];69.0703:[C]([C])=C([C])[C];81.0706:[C][C][C]C([C])=[C];83.0856:[C]([C][C])=C([C])[C];93.0693:[C]([C][C][C][C])=[C][C];95.0856:[C]([C][C][C][C])=[C][C];97.1012:[C]([C][C][C][C])=[C][C];101.0597:[C]([C])O[C]([C])O[C];107.0854:[C]([C][C]C([C])=[C])=[C][C];109.1023:[C]([C][C]C([C])=[C])=[C][C];111.1179:[C]([C][C][C][C])=C([C])[C];155.1438:[C]([C][C]C([C])=[C][C][O])=C([C])[C];157.1257:[C]([C])O[C]([C]=C([C])[C])O[C][C] 226.193280072 CNP0248489 C14H26O2 55.054:[C4H7]+;69.0703:[C5H9]+;81.0706:[C6H9]+;83.0856:[C6H11]+;93.0693:[C7H11-2H]+;95.0856:[C7H11]+;97.1012:[C7H11+H]+H+;101.0597:[C5H9O2]+;107.0854:[C8H12-H]+;109.1023:[C8H12]+H+;111.1179:[C8H14]+H+;155.1438:[C10H16O+2H]+H+;157.1257:[C9H17O2]+ UHFFFAOYSA NTXGFKWLJFHGGJ 183.1512939361237 55.054_116.0;69.0703_142.7;81.0706_99.9;83.0856_119.5;93.0693_123.1;95.0856_178.4;97.1012_249.8;101.0597_303.3;107.0854_128.4;109.1023_137.4;111.1179_132.0;155.1438_116.0;157.1257_78.5 13 47 1020 1020_CNP0248489 0.8922739438118225 0.8534199814038173 InChI=1S/C14H26O2/c1-3-4-5-6-7-8-9-10-11-12-13-16-14(2)15/h12-13H,3-11H2,1-2H3 708.0;708.0;708.0;448.0;808.0;708.0;708.0;808.0;708.0;448.0;808.0;708.0;1291.0 2 55.054:[C]([C])[C]=[C];69.0703:[C]([C])[C][C]=[C];81.0706:[C]([C])[C][C][C]=[C];83.0856:[C]([C])[C][C][C]=[C];85.0641:[C]([C])[C][C]=[C][O];95.0856:[C]([C])[C][C][C][C]=[C];97.1012:[C]([C])[C][C][C][C]=[C];101.0597:[C]([C])=[C]OC([C])=O;109.1023:[C]([C])[C][C][C][C][C]=[C];111.1179:[C]([C])[C][C][C][C][C]=[C];123.0803:[C]([C])[C][C][C]=[C]O[C][C];155.1438:[C]([C])[C][C][C][C][C][C][C]=[C][O];157.1257:[C]([C])[C][C][C][C]=[C]OC([C])=O 226.193280072 CNP0375176 C14H26O2 55.054:[C4H6]+H+;69.0703:[C5H8]+H+;81.0706:[C6H10-H]+;83.0856:[C6H10]+H+;85.0641:[C5H8O]+H+;95.0856:[C7H12-H]+;97.1012:[C7H12]+H+;101.0597:[C5H7O2+H]+H+;109.1023:[C8H14-H]+;111.1179:[C8H14]+H+;123.0803:[C8H13O-2H]+;155.1438:[C10H18O]+H+;157.1257:[C9H15O2+H]+H+ UHFFFAOYSA MAAMIILYYYQTQW 181.97144024337751 55.054_116.0;69.0703_142.7;81.0706_99.9;83.0856_119.5;85.0641_76.7;95.0856_178.4;97.1012_249.8;101.0597_303.3;109.1023_137.4;111.1179_132.0;123.0803_92.8;155.1438_116.0;157.1257_78.5 13 47 1020 1020_CNP0375176 0.8918461375544766 0.8524966657528126 InChI=1S/C14H26O2/c1-3-5-6-7-8-9-10-11-12-13-14(15)16-4-2/h12-13H,3-11H2,1-2H3 696.0;696.0;908.0;448.0;796.0;696.0;908.0;796.0;696.0;448.0;796.0;696.0;808.0 2 55.054:[C]([C])[C]=[C];69.0703:[C]([C])[C][C]=[C];81.0706:[C]([C])[C][C][C]=[C];83.0856:[C]([C])[C][C][C]=[C];85.0641:[C]([C])[C]=[C][C]=O;95.0856:[C]([C])[C][C][C][C]=[C];97.1012:[C]([C])[C][C][C][C]=[C];101.0597:[C]([C])OC([C]=[C])=O;109.1023:[C]([C])[C][C][C][C][C]=[C];111.1179:[C]([C])[C][C][C][C][C]=[C];123.0803:[C]([C])[C][C][C][C]=[C][C]=O;155.1438:[C]([C])[C][C][C][C][C][C]=[C][C]=O;157.1257:[C]([C])OC([C]=[C][C][C][C][C])=O 226.193280072 CNP0203006 C14H26O2 55.054:[C4H6]+H+;69.0703:[C5H8]+H+;81.0706:[C6H10-H]+;83.0856:[C6H10]+H+;85.0641:[C5H6O+2H]+H+;95.0856:[C7H12-H]+;97.1012:[C7H12]+H+;101.0597:[C5H7O2+H]+H+;109.1023:[C8H14-H]+;111.1179:[C8H14]+H+;123.0803:[C8H12O-H]+;155.1438:[C10H16O+2H]+H+;157.1257:[C9H15O2+H]+H+ UHFFFAOYSA GZXNVYMVJSTRNI 181.77456521997323 55.054_116.0;69.0703_142.7;81.0706_99.9;83.0856_119.5;85.0641_76.7;95.0856_178.4;97.1012_249.8;101.0597_303.3;109.1023_137.4;111.1179_132.0;123.0803_92.8;155.1438_116.0;157.1257_78.5 13 47 1020 1020_CNP0203006 0.9167371518449745 0.8402826059850075 InChI=1S/C14H26O2/c1-4-5-6-7-8-9-10-11-13(2)12-14(15)16-3/h12H,4-11H2,1-3H3 696.0;696.0;1191.0;448.0;796.0;696.0;1191.0;796.0;696.0;448.0;796.0;696.0;708.0 2 55.054:C([C])([C])=[C];69.0703:[C]([C])C([C])=[C];81.0706:[C]([C])[C]C([C])=[C];83.0856:[C]([C])[C]C([C])=[C];85.0641:[C]([C])=[C][C]O[C];95.0856:[C]([C])[C][C]C([C])=[C];97.1012:[C]([C])[C][C]C([C])=[C];101.0597:[C]([C])=[C]C(=O)O[C];109.1023:[C]([C])[C][C][C]C([C])=[C];111.1179:[C]([C])[C][C][C]C([C])=[C];123.0803:[C]([C])[C][C]C([C])=[C][C]=O;155.1438:[C]([C])[C][C][C]C([C])=[C][C]O[C];157.1257:[C]([C])[C][C]C([C])=[C]C(=O)O[C] 226.193280072 CNP0230553 C14H26O2 55.054:[C4H6]+H+;69.0703:[C5H8]+H+;81.0706:[C6H10-H]+;83.0856:[C6H10]+H+;85.0641:[C5H7O+H]+H+;95.0856:[C7H12-H]+;97.1012:[C7H12]+H+;101.0597:[C5H7O2+H]+H+;109.1023:[C8H14-H]+;111.1179:[C8H14]+H+;123.0803:[C8H11O]+;155.1438:[C10H17O+H]+H+;157.1257:[C9H15O2+H]+H+ UHFFFAOYSA JZLCLHMKXWJMOR 179.17020851917258 55.054_116.0;69.0703_142.7;81.0706_99.9;83.0856_119.5;85.0641_76.7;95.0856_178.4;97.1012_249.8;101.0597_303.3;109.1023_137.4;111.1179_132.0;123.0803_92.8;155.1438_116.0;157.1257_78.5 13 47 1020 1020_CNP0230553 0.9071066378519037 0.8402826059850075 InChI=1S/C14H26O2/c1-3-4-5-6-7-8-9-10-11-12-13-14(15)16-2/h12-13H,3-11H2,1-2H3 696.0;696.0;1191.0;448.0;796.0;696.0;1191.0;796.0;696.0;448.0;796.0;696.0;708.0 2 55.054:[C]([C])[C]=[C];69.0703:[C]([C])[C][C]=[C];81.0706:[C]([C])[C][C][C]=[C];83.0856:[C]([C])[C][C][C]=[C];85.0641:[C]([C])=[C][C]O[C];95.0856:[C]([C])[C][C][C][C]=[C];97.1012:[C]([C])[C][C][C][C]=[C];101.0597:[C]([C])=[C]C(=O)O[C];109.1023:[C]([C])[C][C][C][C][C]=[C];111.1179:[C]([C])[C][C][C][C][C]=[C];123.0803:[C]([C])[C][C][C][C]=[C][C]=O;155.1438:[C]([C])[C][C][C][C][C]=[C][C]O[C];157.1257:[C]([C])[C][C][C][C]=[C]C(=O)O[C] 226.193280072 CNP0291148 C14H26O2 55.054:[C4H6]+H+;69.0703:[C5H8]+H+;81.0706:[C6H10-H]+;83.0856:[C6H10]+H+;85.0641:[C5H7O+H]+H+;95.0856:[C7H12-H]+;97.1012:[C7H12]+H+;101.0597:[C5H7O2+H]+H+;109.1023:[C8H14-H]+;111.1179:[C8H14]+H+;123.0803:[C8H11O]+;155.1438:[C10H17O+H]+H+;157.1257:[C9H15O2+H]+H+ UHFFFAOYSA FZKILUWDXTYCDR 179.17020851917258 55.054_116.0;69.0703_142.7;81.0706_99.9;83.0856_119.5;85.0641_76.7;95.0856_178.4;97.1012_249.8;101.0597_303.3;109.1023_137.4;111.1179_132.0;123.0803_92.8;155.1438_116.0;157.1257_78.5 13 47 1020 1020_CNP0291148 0.9071066378519037 0.8081477918747958 InChI=1S/C14H26O2/c1-6-7-12(15)16-10-14(5)9-8-11(2)13(14,3)4/h11H,6-10H2,1-5H3 796.0;796.0;360.0;796.0;696.0;696.0;1244.0;796.0;1056.0;1244.0;796.0;348.0 2 55.054:[C][C][C][C];69.0703:[C]([C])[C]([C])[C];81.0706:[C][C][C][C]([C])[C];83.0856:[C]([C])([C])[C]([C])[C];85.0641:[C]([C])[C]([C])[C][O];95.0856:[C]([C])[C]([C])[C]([C])[C];97.1012:[C][C][C]([C])[C]([C])[C];101.0597:[C]([C])[C]C(=O)O[C];109.1023:[C]1[C][C]C([C])([C])[C]1[C];111.1179:[C]1[C][C]C([C])([C])[C]1[C];155.1438:[C]1[C][C]([C])C([C])([C])C1([C])[C][O];157.1257:[C]([C])[C]C(=O)O[C][C]([C])[C][C] 226.193280072 CNP0142257 C14H26O2 55.054:[C4H8-H]+;69.0703:[C5H10-H]+;81.0706:[C6H11-2H]+;83.0856:[C6H12-H]+;85.0641:[C5H9O]+;95.0856:[C7H13-2H]+;97.1012:[C7H14-H]+;101.0597:[C5H9O2]+;109.1023:[C8H14-H]+;111.1179:[C8H14]+H+;155.1438:[C10H19O]+;157.1257:[C9H16O2]+H+ UHFFFAOYSA AMKVZGSXQDVYAQ 172.31822645523087 55.054_116.0;69.0703_142.7;81.0706_99.9;83.0856_119.5;85.0641_76.7;95.0856_178.4;97.1012_249.8;101.0597_303.3;109.1023_137.4;111.1179_132.0;155.1438_116.0;157.1257_78.5 12 47 1020 1020_CNP0142257 0.8874553962455249 0.7983343813282018 InChI=1S/C14H26O2/c1-2-3-4-5-6-7-8-10-13-11-9-12-14(15)16-13/h13H,2-12H2,1H3 796.0;808.0;796.0;448.0;1256.0;796.0;1056.0;1256.0;796.0;448.0;1256.0;796.0;1268.0 2 55.054:[C]([C])[C][C];69.0703:[C]([C])[C][C][C];81.0706:[C]([C])[C][C][C][C];83.0856:[C]([C])[C][C][C][C];85.0641:[C]([C])[C][C][C][O];95.0856:[C]([C])[C][C][C][C][C];97.1012:[C]([C])[C][C][C][C][C];101.0597:[C]1[C][C]C(=O)O[C]1;109.1023:[C]([C])[C][C][C][C][C][C];111.1179:[C]([C])[C][C][C][C][C][C];123.0803:[C]([C])[C][C][C][C][C][C]=O;155.1438:[C]([C])[C][C][C][C][C][C][C][C][O];157.1257:[C]([C])[C][C][C]1[C][C][C]C(=O)O1 226.193280072 CNP0142097 C14H26O2 55.054:[C4H8-H]+;69.0703:[C5H10-H]+;81.0706:[C6H11-2H]+;83.0856:[C6H12-H]+;85.0641:[C5H9O]+;95.0856:[C7H13-2H]+;97.1012:[C7H14-H]+;101.0597:[C5H7O2+H]+H+;109.1023:[C8H15-2H]+;111.1179:[C8H16-H]+;123.0803:[C8H13O-2H]+;155.1438:[C10H20O-H]+;157.1257:[C9H15O2+H]+H+ UHFFFAOYSA SKQYTJLYRIFFCO 170.22575089832415 55.054_116.0;69.0703_142.7;81.0706_99.9;83.0856_119.5;85.0641_76.7;95.0856_178.4;97.1012_249.8;101.0597_303.3;109.1023_137.4;111.1179_132.0;123.0803_92.8;155.1438_116.0;157.1257_78.5 13 47 1020 1020_CNP0142097 0.8860761403202405 0.7893725372595923 InChI=1S/C14H26O2/c1-12(2)7-5-8-13(3)10(12)6-9-14(4,16)11(13)15/h10-11,15-16H,5-9H2,1-4H3 796.0;796.0;696.0;696.0;1492.0;796.0;1056.0;1492.0;1044.0;796.0;1244.0;1044.0;1044.0;1156.0 2 55.054:[C]([C])([C])[C];69.0703:[C]([C])[C]([C])[C];81.0706:[C][C][C][C]([C])[C];83.0856:[C]([C][C])[C]([C])[C];85.0641:[C]([C])C([C])([C])[O];95.0856:[C]([C])[C]([C])[C][C][C];97.1012:[C]([C])C([C])([C])[C][C];101.0597:[C]([C])C([C])([C][O])[O];107.0854:[C]1[C][C][C]([C])[C][C]1[C];109.1023:[C]1[C][C][C]([C])[C][C]1[C];111.1179:[C]([C][C])C([C])([C])[C][C];123.0803:[C]1[C][C][C]([C])[C]C1([C])[O];155.1438:[C]1[C][C]C([C])([C]C1([C])[C])[C][O];157.1257:[C]1[C][C]C([C])([C])[C](C1([C])[O])[O] 226.193280072 CNP0265016 C14H26O2 55.054:[C4H8-H]+;69.0703:[C5H10-H]+;81.0706:[C6H10-H]+;83.0856:[C6H12-H]+;85.0641:[C5H8O]+H+;95.0856:[C7H12-H]+;97.1012:[C7H13]+;101.0597:[C5H10O2-H]+;107.0854:[C8H13-2H]+;109.1023:[C8H13]+;111.1179:[C8H15]+;123.0803:[C8H12O-H]+;155.1438:[C10H18O]+H+;157.1257:[C9H16O2]+H+ UHFFFAOYSA HPRWPDWDPFHVBC 168.31485156629904 55.054_116.0;69.0703_142.7;81.0706_99.9;83.0856_119.5;85.0641_76.7;95.0856_178.4;97.1012_249.8;101.0597_303.3;107.0854_128.4;109.1023_137.4;111.1179_132.0;123.0803_92.8;155.1438_116.0;157.1257_78.5 14 47 1020 1020_CNP0265016 0.8384362034084903 0.7855398136377655 InChI=1S/C14H26O2/c1-2-3-4-5-6-7-8-10-13-11-9-12-16-14(13)15/h13H,2-12H2,1H3 796.0;796.0;1056.0;448.0;1244.0;796.0;1056.0;1244.0;796.0;448.0;1244.0;796.0;1256.0 2 55.054:[C]([C])[C][C];69.0703:[C]([C])[C][C][C];81.0706:[C]([C])[C][C][C][C];83.0856:[C]([C])[C][C][C][C];85.0641:[C]([C][C][O])[C][C];95.0856:[C]([C])[C][C][C][C][C];97.1012:[C]([C])[C][C][C][C][C];101.0597:[C]1[C][C]OC([C]1)=O;109.1023:[C]([C])[C][C][C][C][C][C];111.1179:[C]([C])[C][C][C][C][C][C];123.0803:[C]([C])[C][C][C][C][C][C]=O;155.1438:[C]([C])[C][C][C][C][C][C][C][C][O];157.1257:[C]([C])[C][C][C]1[C][C][C]OC1=O 226.193280072 CNP0002797 C14H26O2 55.054:[C4H8-H]+;69.0703:[C5H10-H]+;81.0706:[C6H11-2H]+;83.0856:[C6H12-H]+;85.0641:[C5H9O]+;95.0856:[C7H13-2H]+;97.1012:[C7H14-H]+;101.0597:[C5H7O2+H]+H+;109.1023:[C8H15-2H]+;111.1179:[C8H16-H]+;123.0803:[C8H13O-2H]+;155.1438:[C10H19O]+;157.1257:[C9H15O2+H]+H+ UHFFFAOYSA XLKRUURGHWUVNG 167.49761473951256 55.054_116.0;69.0703_142.7;81.0706_99.9;83.0856_119.5;85.0641_76.7;95.0856_178.4;97.1012_249.8;101.0597_303.3;109.1023_137.4;111.1179_132.0;123.0803_92.8;155.1438_116.0;157.1257_78.5 13 47 1020 1020_CNP0002797 0.8783960933615871 0.784716859367737 InChI=1S/C14H26O2/c1-2-3-4-5-6-7-8-9-10-13-11-12-14(15)16-13/h13H,2-12H2,1H3 796.0;796.0;1056.0;448.0;1256.0;796.0;1056.0;1256.0;796.0;448.0;1256.0;796.0;1268.0 2 55.054:[C]([C])[C][C];69.0703:[C]([C])[C][C][C];81.0706:[C]([C])[C][C][C][C];83.0856:[C]([C])[C][C][C][C];85.0641:[C]([C])[C][C][C][O];95.0856:[C]([C])[C][C][C][C][C];97.1012:[C]([C])[C][C][C][C][C];101.0597:[C]1[C][C]([C])OC1=O;109.1023:[C]([C])[C][C][C][C][C][C];111.1179:[C]([C])[C][C][C][C][C][C];123.0803:[C]([C])[C][C][C][C][C][C]=O;155.1438:[C]([C])[C][C][C][C][C][C][C][C][O];157.1257:[C]([C])[C][C][C][C]1[C][C]C(=O)O1 226.193280072 CNP0302354 C14H26O2 55.054:[C4H8-H]+;69.0703:[C5H10-H]+;81.0706:[C6H11-2H]+;83.0856:[C6H12-H]+;85.0641:[C5H9O]+;95.0856:[C7H13-2H]+;97.1012:[C7H14-H]+;101.0597:[C5H7O2+H]+H+;109.1023:[C8H15-2H]+;111.1179:[C8H16-H]+;123.0803:[C8H13O-2H]+;155.1438:[C10H19O]+;157.1257:[C9H15O2+H]+H+ UHFFFAOYSA AGNLJNRENXLLQO 167.32213938501573 55.054_116.0;69.0703_142.7;81.0706_99.9;83.0856_119.5;85.0641_76.7;95.0856_178.4;97.1012_249.8;101.0597_303.3;109.1023_137.4;111.1179_132.0;123.0803_92.8;155.1438_116.0;157.1257_78.5 13 47 1020 1020_CNP0302354 0.8808893120473863 0.7660964206644405 InChI=1S/C14H26O2/c1-13-11-9-7-5-3-2-4-6-8-10-12-16-14(13)15/h13H,2-12H2,1H3 796.0;796.0;708.0;696.0;1244.0;796.0;708.0;1244.0;796.0;696.0;1244.0;796.0;1256.0 2 55.054:[C]([C])[C][C];69.0703:[C]([C])[C][C][C];81.0706:[C]([C])[C][C][C][C];83.0856:[C]([C])[C][C][C][C];85.0641:[C]([C])[C]([C])[C]=O;95.0856:[C]([C])[C][C][C][C][C];97.1012:[C]([C])[C][C][C][C][C];101.0597:[C]([C])[C][C]O[C]=O;109.1023:[C]([C][C])[C][C][C][C][C];111.1179:[C]([C])[C][C][C][C][C][C];123.0803:[C]([C])[C][C][C][C][C][C]=O;155.1438:[C]([C][C])[C][C][C][C][C]([C])[C]=O;157.1257:[C]([C])[C][C][C][C]([C])C(=O)O[C] 226.193280072 CNP0258710 C14H26O2 55.054:[C4H8-H]+;69.0703:[C5H10-H]+;81.0706:[C6H11-2H]+;83.0856:[C6H12-H]+;85.0641:[C5H8O]+H+;95.0856:[C7H13-2H]+;97.1012:[C7H14-H]+;101.0597:[C5H8O2]+H+;109.1023:[C8H15-2H]+;111.1179:[C8H16-H]+;123.0803:[C8H13O-2H]+;155.1438:[C10H18O]+H+;157.1257:[C9H16O2]+H+ UHFFFAOYSA XAWSKPSSJADZMX 163.35177529390464 55.054_116.0;69.0703_142.7;81.0706_99.9;83.0856_119.5;85.0641_76.7;95.0856_178.4;97.1012_249.8;101.0597_303.3;109.1023_137.4;111.1179_132.0;123.0803_92.8;155.1438_116.0;157.1257_78.5 13 47 1020 1020_CNP0258710 0.8702061349778915 0.7446931427862655 InChI=1S/C14H26O2/c1-4-6-7-8-13(15)12-9-10-16-14(3,5-2)11-12/h12H,4-11H2,1-3H3 796.0;808.0;708.0;448.0;1256.0;1056.0;696.0;1256.0;1056.0;1156.0;1268.0;1068.0;1244.0 2 55.054:[C]([C])[C][C];69.0703:[C]([C])[C]([C])[C];81.0706:[C]([C])[C]([C])[C][C];83.0856:[C]([C])[C]([C])[C][C];85.0641:[C]([C])[C][C][C]=O;95.0856:[C]([C])[C]([C])[C][C][C];97.1012:[C]([C])[C]([C])[C][C][C];101.0597:[C]([C][C]C([C])=O)[O];109.1023:[C]([C])[C]([C])[C][C][C][C];111.1179:[C]([C])[C]([C])[C][C][C][C];123.0803:[C]([C])[C][C]C([C]([C])[C])=O;155.1438:[C]([C])[C][C][C]C([C]([C][C])[C])=O;157.1257:[C]([C])C1([C])[C][C]([C][C]O1)[C]=O 226.193280072 CNP0204121 C14H26O2 55.054:[C4H8-H]+;69.0703:[C5H10-H]+;81.0706:[C6H11-2H]+;83.0856:[C6H11]+;85.0641:[C5H8O]+H+;95.0856:[C7H13-2H]+;97.1012:[C7H13]+;101.0597:[C5H7O2+H]+H+;109.1023:[C8H15-2H]+;111.1179:[C8H15]+;123.0803:[C8H13O-2H]+;155.1438:[C10H18O]+H+;157.1257:[C9H15O2+H]+H+ UHFFFAOYSA NGFCCJPHTUMKQJ 158.78803717400024 55.054_116.0;69.0703_142.7;81.0706_99.9;83.0856_119.5;85.0641_76.7;95.0856_178.4;97.1012_249.8;101.0597_303.3;109.1023_137.4;111.1179_132.0;123.0803_92.8;155.1438_116.0;157.1257_78.5 13 47 1020 1020_CNP0204121 0.8406680835765193 0.7329093285419095 InChI=1S/C14H26O2/c1-4-5-6-7-8-13(15)12-9-10-16-14(2,3)11-12/h12H,4-11H2,1-3H3 796.0;696.0;796.0;448.0;1256.0;1056.0;696.0;1268.0;1068.0;1156.0;1539.0;1439.0;1244.0 2 55.054:[C]([C])[C][C];69.0703:[C]([C])[C][C][C];81.0706:[C]([C])[C][C]([C])[C];83.0856:[C]([C])[C][C]([C])[C];85.0641:[C]([C])[C][C][C]=O;95.0856:[C][C][C][C][C]([C])[C];97.1012:[C][C][C][C][C]([C])[C];101.0597:[C]([C][C]C([C])=O)[O];109.1023:[C]([C])[C][C][C][C][C][C];111.1179:[C]([C])[C][C][C][C][C][C];123.0803:[C]([C])[C][C][C]C([C][C])=O;155.1438:[C]([C])[C][C][C][C]C([C]([C])[C])=O;157.1257:[C]1[C][C]([C]C([C])([C])O1)C([C])=O 226.193280072 CNP0361890 C14H26O2 55.054:[C4H8-H]+;69.0703:[C5H10-H]+;81.0706:[C6H11-2H]+;83.0856:[C6H11]+;85.0641:[C5H8O]+H+;95.0856:[C7H13-2H]+;97.1012:[C7H13]+;101.0597:[C5H7O2+H]+H+;109.1023:[C8H14-H]+;111.1179:[C8H14]+H+;123.0803:[C8H13O-2H]+;155.1438:[C10H18O]+H+;157.1257:[C9H15O2+H]+H+ UHFFFAOYSA BGBCRXDWXMMWFI 156.27542006128786 55.054_116.0;69.0703_142.7;81.0706_99.9;83.0856_119.5;85.0641_76.7;95.0856_178.4;97.1012_249.8;101.0597_303.3;109.1023_137.4;111.1179_132.0;123.0803_92.8;155.1438_116.0;157.1257_78.5 13 47 1020 1020_CNP0361890 0.8349287822915834 0.7203551350704244 InChI=1S/C14H26O2/c1-13(2,16)10-6-8-14(3)7-4-5-12(15)11(14)9-10/h10-12,15-16H,4-9H2,1-3H3 1044.0;696.0;1044.0;1044.0;1156.0;1044.0;796.0;1156.0;1044.0;1056.0;1156.0;1044.0;1144.0;1244.0 2 55.054:[C][C][C][C];69.0703:[C]([C])[C]([C])[C];81.0706:[C]([C])([C])[C]([C])[C];83.0856:[C]([C])[C]([C])[C][C];85.0641:[C]([C])C([C])([C])[O];93.0693:[C]1[C][C][C]([C])[C][C]1;95.0856:[C]1[C][C][C][C][C]1[C];97.1012:[C][C][C]([C])[C]([C])[C];107.0854:[C]1[C][C]C([C])([C])[C][C]1;109.1023:[C]1[C][C][C][C]C1([C])[C];111.1179:[C]1[C][C][C][C]C1([C])[C];123.0803:[C]1[C][C][C]([C])[C]([C])[C]1[O];155.1438:[C]1[C][C]C([C])([C][C])[C]([C])[C]1[O];157.1257:[C]([C])[C]([C][C][C]C([C])([C])[O])[O] 226.193280072 CNP0111944 C14H26O2 55.054:[C4H7]+;69.0703:[C5H9]+;81.0706:[C6H10-H]+;83.0856:[C6H11]+;85.0641:[C5H10O-H]+;93.0693:[C7H10-H]+;95.0856:[C7H11]+;97.1012:[C7H12]+H+;107.0854:[C8H12-H]+;109.1023:[C8H13]+;111.1179:[C8H13+H]+H+;123.0803:[C8H13O-2H]+;155.1438:[C10H18O]+H+;157.1257:[C9H17O2]+ UHFFFAOYSA PYDYAPFBFDTVMM 153.5985379670319 55.054_116.0;69.0703_142.7;81.0706_99.9;83.0856_119.5;85.0641_76.7;93.0693_123.1;95.0856_178.4;97.1012_249.8;107.0854_128.4;109.1023_137.4;111.1179_132.0;123.0803_92.8;155.1438_116.0;157.1257_78.5 14 47 1020 1020_CNP0111944 0.7949362500292299 0.7124930777800366 InChI=1S/C14H26O2/c1-13-10-8-6-4-2-3-5-7-9-11-14(15)16-12-13/h13H,2-12H2,1H3 796.0;1244.0;796.0;796.0;708.0;696.0;1244.0;796.0;708.0;1244.0;796.0;696.0 2 55.054:[C]([C])[C][C];69.0703:[C]([C])[C][C][C];81.0706:[C]([C])[C][C][C][C];83.0856:[C]([C])[C][C][C][C];85.0641:[C]([C])[C][C][C]=O;95.0856:[C][C][C][C][C][C][C];97.1012:[C]([C])[C][C][C][C][C];101.0597:[C]([C])[C]C(=O)O[C];109.1023:[C]([C][C][C][C][C][C])[C];111.1179:[C][C][C][C][C][C][C][C];155.1438:[C]([C][C][C][C])[C][C][C][C][C]=O;157.1257:[C]([C])[C][C][C]C(=O)O[C][C][C] 226.193280072 CNP0156010 C14H26O2 55.054:[C4H8-H]+;69.0703:[C5H10-H]+;81.0706:[C6H11-2H]+;83.0856:[C6H12-H]+;85.0641:[C5H8O]+H+;95.0856:[C7H13-2H]+;97.1012:[C7H14-H]+;101.0597:[C5H8O2]+H+;109.1023:[C8H15-2H]+;111.1179:[C8H16-H]+;155.1438:[C10H18O]+H+;157.1257:[C9H16O2]+H+ UHFFFAOYSA NFNWPPOMMYDNFQ 151.9221419139954 55.054_116.0;69.0703_142.7;81.0706_99.9;83.0856_119.5;85.0641_76.7;95.0856_178.4;97.1012_249.8;101.0597_303.3;109.1023_137.4;111.1179_132.0;155.1438_116.0;157.1257_78.5 12 47 1020 1020_CNP0156010 0.8363340511844312 0.7119091493197192 InChI=1S/C14H26O2/c1-13-11-9-7-5-3-2-4-6-8-10-12-14(15)16-13/h13H,2-12H2,1H3 796.0;1256.0;796.0;796.0;708.0;696.0;1256.0;796.0;708.0;1256.0;796.0;696.0 2 55.054:[C]([C])[C][C];69.0703:[C]([C])[C][C][C];81.0706:[C]([C])[C][C][C][C];83.0856:[C]([C])[C][C][C][C];85.0641:[C]([C])[C][C][C]=O;95.0856:[C]([C])[C][C][C][C][C];97.1012:[C][C][C][C][C][C][C];101.0597:[C]([C])[C]([C])O[C]=O;109.1023:[C]([C][C])[C][C][C][C][C];111.1179:[C]([C][C][C][C][C][C])[C];155.1438:[C]([C][C][C][C][C][C][C]=O)[C][C];157.1257:[C]([C])[C][C][C][C]([C])OC([C])=O 226.193280072 CNP0261950 C14H26O2 55.054:[C4H8-H]+;69.0703:[C5H10-H]+;81.0706:[C6H11-2H]+;83.0856:[C6H12-H]+;85.0641:[C5H8O]+H+;95.0856:[C7H13-2H]+;97.1012:[C7H14-H]+;101.0597:[C5H8O2]+H+;109.1023:[C8H15-2H]+;111.1179:[C8H16-H]+;155.1438:[C10H18O]+H+;157.1257:[C9H16O2]+H+ UHFFFAOYSA FGDBANZBXSVCEG 151.79763310796972 55.054_116.0;69.0703_142.7;81.0706_99.9;83.0856_119.5;85.0641_76.7;95.0856_178.4;97.1012_249.8;101.0597_303.3;109.1023_137.4;111.1179_132.0;155.1438_116.0;157.1257_78.5 12 47 1020 1020_CNP0261950 0.835965065358679 0.6997201563630099 InChI=1S/C14H26O2/c15-14-12-10-8-6-4-2-1-3-5-7-9-11-13-16-14/h1-13H2 796.0;1551.0;796.0;796.0;708.0;696.0;1551.0;796.0;708.0;1551.0;796.0;696.0 2 55.054:[C]([C])[C][C];69.0703:[C]([C])[C][C][C];81.0706:[C]([C])[C][C][C][C];83.0856:[C]([C])[C][C][C][C];85.0641:[C]([C])[C][C][C]=O;95.0856:[C]([C])[C][C][C][C][C];97.1012:[C]([C])[C][C][C][C][C];101.0597:[C]([C])[C][C]O[C]=O;109.1023:[C]([C])[C][C][C][C][C][C];111.1179:[C]([C][C])[C][C][C][C][C];155.1438:[C]([C][C][C])[C][C][C][C][C][C]=O;157.1257:[C]([C])[C][C][C][C]C(=O)O[C][C] 226.193280072 CNP0160622 C14H26O2 55.054:[C4H8-H]+;69.0703:[C5H10-H]+;81.0706:[C6H10-H]+;83.0856:[C6H12-H]+;85.0641:[C5H8O]+H+;95.0856:[C7H12-H]+;97.1012:[C7H14-H]+;101.0597:[C5H8O2]+H+;109.1023:[C8H14-H]+;111.1179:[C8H16-H]+;155.1438:[C10H18O]+H+;157.1257:[C9H16O2]+H+ UHFFFAOYSA LFSYLMRHJKGLDV 149.1986213063006 55.054_116.0;69.0703_142.7;81.0706_99.9;83.0856_119.5;85.0641_76.7;95.0856_178.4;97.1012_249.8;101.0597_303.3;109.1023_137.4;111.1179_132.0;155.1438_116.0;157.1257_78.5 12 47 1020 1020_CNP0160622 0.8282628108243312 0.6893701569855067 InChI=1S/C14H26O2/c1-10(2)11(9-13(3,4)5)12(15)16-14(6,7)8/h9H2,1-8H3 696.0;796.0;460.0;696.0;696.0;448.0;1160.0;960.0;908.0;348.0 2 55.054:C([C])([C])=[C];69.0703:C([C])([C])=[C][C];81.0706:[C][C]C([C])([C])[C];83.0856:[C][C]C([C])([C])[C];85.0641:C([C])([C])=[C][C]=O;101.0597:C([C])([C])([C])O[C]=O;109.1023:[C]([C])=[C][C]C([C])([C])[C];111.1179:[C]([C])=[C][C]C([C])([C])[C];155.1438:C([C])([C])=C([C]C([C])([C])[C])[C]=O;157.1257:C([C])([C])=[C]C(=O)OC([C])([C])[C] 226.193280072 CNP0302046 C14H26O2 55.054:[C4H6]+H+;69.0703:[C5H8]+H+;81.0706:[C6H11-2H]+;83.0856:[C6H11]+;85.0641:[C5H6O+2H]+H+;101.0597:[C5H9O2]+;109.1023:[C8H14-H]+;111.1179:[C8H14]+H+;155.1438:[C10H17O+H]+H+;157.1257:[C9H15O2+H]+H+ UHFFFAOYSA HRFNAXBXLVTOIO 146.99173098936163 55.054_116.0;69.0703_142.7;81.0706_99.9;83.0856_119.5;85.0641_76.7;101.0597_303.3;109.1023_137.4;111.1179_132.0;155.1438_116.0;157.1257_78.5 10 47 1020 1020_CNP0302046 0.8109413954855245 0.6860596240914354 InChI=1S/C14H26O2/c1-3-4-8-13-9-6-11-14(16-13)10-5-7-12(2)15-14/h12-13H,3-11H2,1-2H3 808.0;708.0;808.0;808.0;708.0;1256.0;808.0;808.0;1256.0;1256.0;808.0;1156.0 2 55.054:[C]([C])[C][C];69.0703:[C]([C])[C][C][C];81.0706:[C]([C])[C][C][C][C];83.0856:[C]([C])[C][C][C][C];85.0641:[C]([C])[C][C][C][O];95.0856:[C]([C])[C][C][C][C][C];97.1012:[C]([C])[C][C][C][C][C];101.0597:[C]1[C][C][C](O[C]1)[O];111.1179:[C]([C])[C][C][C][C][C][C];123.0803:[C]([C])[C][C]1[C][C][C][C]O1;155.1438:[C]([C])[C][C][C]1[C][C][C][C]([C])O1;157.1257:[C]1[C][C]C([C][C][C])(O[C]1[C])[O] 226.193280072 CNP0267077 C14H26O2 55.054:[C4H8-H]+;69.0703:[C5H10-H]+;81.0706:[C6H11-2H]+;83.0856:[C6H12-H]+;85.0641:[C5H10O-H]+;95.0856:[C7H13-2H]+;97.1012:[C7H14-H]+;101.0597:[C5H7O2+H]+H+;111.1179:[C8H16-H]+;123.0803:[C8H13O-2H]+;155.1438:[C10H18O]+H+;157.1257:[C9H16O2]+H+ UHFFFAOYSA SBSKAATZEJLZLE 146.2858388707868 55.054_116.0;69.0703_142.7;81.0706_99.9;83.0856_119.5;85.0641_76.7;95.0856_178.4;97.1012_249.8;101.0597_303.3;111.1179_132.0;123.0803_92.8;155.1438_116.0;157.1257_78.5 12 47 1020 1020_CNP0267077 0.783070109643504 0.6828302758274509 InChI=1S/C14H26O2/c1-2-3-4-5-6-7-8-9-10-11-14(16)12-13-15/h13H,2-12H2,1H3 796.0;796.0;796.0;696.0;448.0;796.0;1291.0;696.0;796.0;448.0 2 55.054:[C]([C])[C][C];69.0703:[C]([C])[C][C][C];83.0856:[C]([C])[C][C][C][C];85.0641:[C]([C])[C][C][C]=O;97.1012:[C]([C])[C][C][C][C][C];101.0597:[C]([C])C([C][C]=O)=O;111.1179:[C]([C])[C][C][C][C][C][C];123.0803:[C]([C])[C][C][C]C([C][C])=O;155.1438:[C]([C])[C][C][C][C][C][C][C][C]=O;157.1257:[C]([C])[C][C][C][C]C([C][C]=O)=O 226.193280072 CNP0349328 C14H26O2 55.054:[C4H8-H]+;69.0703:[C5H10-H]+;83.0856:[C6H12-H]+;85.0641:[C5H8O]+H+;97.1012:[C7H14-H]+;101.0597:[C5H7O2+H]+H+;111.1179:[C8H16-H]+;123.0803:[C8H13O-2H]+;155.1438:[C10H18O]+H+;157.1257:[C9H15O2+H]+H+ UHFFFAOYSA XLYLQUQHYUOPIW 145.5972574367336 55.054_116.0;69.0703_142.7;83.0856_119.5;85.0641_76.7;97.1012_249.8;101.0597_303.3;111.1179_132.0;123.0803_92.8;155.1438_116.0;157.1257_78.5 10 47 1020 1020_CNP0349328 0.783406640878484 0.6815851712352018 InChI=1S/C14H26O2/c1-3-5-6-7-8-9-10-11-12-13-14(15)16-4-2/h4H,2-3,5-13H2,1H3 796.0;796.0;796.0;708.0;448.0;796.0;1291.0;708.0;796.0;448.0 2 55.054:[C]([C])[C][C];69.0703:[C]([C])[C][C][C];83.0856:[C]([C])[C][C][C][C];85.0641:[C]([C])[C][C][C]=O;97.1012:[C]([C])[C][C][C][C][C];101.0597:[C](=[C])OC([C][C])=O;111.1179:[C]([C])[C][C][C][C][C][C];123.0803:[C](=[C])O[C][C][C][C][C][C];155.1438:[C]([C])[C][C][C][C][C][C][C][C]=O;157.1257:[C](=[C])OC([C][C][C][C][C][C])=O 226.193280072 CNP0315574 C14H26O2 55.054:[C4H8-H]+;69.0703:[C5H10-H]+;83.0856:[C6H12-H]+;85.0641:[C5H8O]+H+;97.1012:[C7H14-H]+;101.0597:[C5H7O2+H]+H+;111.1179:[C8H16-H]+;123.0803:[C8H13O-2H]+;155.1438:[C10H18O]+H+;157.1257:[C9H15O2+H]+H+ UHFFFAOYSA GLVVKKSPKXTQRB 145.33176860258123 55.054_116.0;69.0703_142.7;83.0856_119.5;85.0641_76.7;97.1012_249.8;101.0597_303.3;111.1179_132.0;123.0803_92.8;155.1438_116.0;157.1257_78.5 10 47 1020 1020_CNP0315574 0.7965477162991292 0.6530908075511275 InChI=1S/C14H26O2/c1-4-5-6-7-8-9-10-11-12-16-14(15)13(2)3/h2,4-12H2,1,3H3 796.0;796.0;796.0;1191.0;448.0;796.0;808.0;1291.0;796.0;448.0 2 55.054:[C]([C])[C][C];69.0703:[C]([C])[C][C][C];83.0856:[C]([C])[C][C][C][C];85.0641:[C]([C])[C][C][C][O];97.1012:[C]([C])[C][C][C][C][C];101.0597:C(=[C])([C])C(=O)O[C];111.1179:[C]([C])[C][C][C][C][C][C];123.0803:[C]([C])[C][C]O[C]C(=[C])[C];155.1438:[C]([C])[C][C][C][C]O[C]C(=[C])[C];157.1257:[C]([C])[C][C][C]OC(C(=[C])[C])=O 226.193280072 CNP0077255 C14H26O2 55.054:[C4H8-H]+;69.0703:[C5H10-H]+;83.0856:[C6H12-H]+;85.0641:[C5H10O-H]+;97.1012:[C7H14-H]+;101.0597:[C5H7O2+H]+H+;111.1179:[C8H16-H]+;123.0803:[C8H13O-2H]+;155.1438:[C10H17O+H]+H+;157.1257:[C9H15O2+H]+H+ UHFFFAOYSA GTBGXKPAKVYEKJ 139.2560256959289 55.054_116.0;69.0703_142.7;83.0856_119.5;85.0641_76.7;97.1012_249.8;101.0597_303.3;111.1179_132.0;123.0803_92.8;155.1438_116.0;157.1257_78.5 10 47 1020 1020_CNP0077255 0.7906143405721396 0.6464561804843465 InChI=1S/C14H26O2/c1-3-5-7-9-10-12-14(15)16-13-11-8-6-4-2/h8,11H,3-7,9-10,12-13H2,1-2H3 696.0;1303.0;348.0;1191.0;1103.0;348.0;360.0;708.0;1291.0;696.0 2 55.054:[C]([C])[C]=[C];69.0703:[C]([C])[C][C]=[C];83.0856:[C]([C])[C][C]=[C][C];85.0641:[C]([C])[C]=[C][C][O];101.0597:[C]([C])[C]C(=O)O[C];109.1023:[C]([C])[C][C][C][C][C][C];111.1179:[C]([C])[C][C][C][C][C][C];123.0803:[C]([C])[C][C]=[C][C]O[C][C];155.1438:[C]([C])[C][C]=[C][C]O[C][C][C][C];157.1257:[C]([C])[C][C][C][C][C]C(=O)O[C] 226.193280072 CNP0193098 C14H26O2 55.054:[C4H6]+H+;69.0703:[C5H9]+;83.0856:[C6H11]+;85.0641:[C5H8O]+H+;101.0597:[C5H8O2]+H+;109.1023:[C8H15-2H]+;111.1179:[C8H15]+;123.0803:[C8H13O-2H]+;155.1438:[C10H17O+H]+H+;157.1257:[C9H17O2]+ UHFFFAOYSA IRUGSDVUJNNIMW 137.8413498398119 55.054_116.0;69.0703_142.7;83.0856_119.5;85.0641_76.7;101.0597_303.3;109.1023_137.4;111.1179_132.0;123.0803_92.8;155.1438_116.0;157.1257_78.5 10 47 1020 1020_CNP0193098 0.8028317948217543 0.4688438040626324 InChI=1S/C14H26O2/c1-11(2)9-13(5,15)7-8-14(6,16)10-12(3)4/h11-12,15-16H,9-10H2,1-6H3 708.0;808.0;896.0;908.0;708.0;796.0;1397.0;1197.0;1297.0 2 81.0706:[C]([C])([C])[C][C][C];83.0856:[C]([C])([C])[C][C][C];85.0641:[C]([C])[C][C]([C])[O];93.0693:[C]([C])([C])[C][C]([C])[C];95.0856:[C]([C])([C])[C][C]([C])[C];97.1012:[C]([C])([C])[C][C]([C])[C];107.0854:C(#[C])[C]([C])[C][C]([C])[C];109.1023:C(#[C])[C]([C])[C][C]([C])[C];157.1257:C(#CC([C])([C][C][C])[O])[C]([C])[O] 226.193280072 CNP0321781 C14H26O2 81.0706:[C6H11-2H]+;83.0856:[C6H11]+;85.0641:[C5H10O-H]+;93.0693:[C7H11-2H]+;95.0856:[C7H11]+;97.1012:[C7H11+H]+H+;107.0854:[C8H11]+;109.1023:[C8H11+H]+H+;157.1257:[C9H14O2+2H]+H+ UHFFFAOYSA LXOFYPKXCSULTL 99.96975010372016 81.0706_99.9;83.0856_119.5;85.0641_76.7;93.0693_123.1;95.0856_178.4;97.1012_249.8;107.0854_128.4;109.1023_137.4;157.1257_78.5 9 47 1020 1020_CNP0321781 0.6294444498290989 0.3872551604421262 InChI=1S/C14H26O2/c1-4-6-8-10-12-15-14(3)16-13-11-9-7-5-2/h6-9,14H,4-5,10-13H2,1-3H3 348.0;348.0;348.0;360.0;708.0;796.0 2 55.054:[C]([C])[C]=[C];69.0703:[C]([C])[C]=[C][C];83.0856:[C]([C])[C]=[C][C][C];85.0641:[C]([C])=[C][C][C][O];101.0597:[C]([C])O[C]([C])O[C];157.1257:[C]([C])[C]=[C][C][C]O[C]([C])O[C] 226.193280072 CNP0003313 C14H26O2 55.054:[C4H7]+;69.0703:[C5H9]+;83.0856:[C6H11]+;85.0641:[C5H8O]+H+;101.0597:[C5H10O2-H]+;157.1257:[C9H17O2]+ UHFFFAOYSA KCPFRJBAXWUXIG 82.57291933968627 55.054_116.0;69.0703_142.7;83.0856_119.5;85.0641_76.7;101.0597_303.3;157.1257_78.5 6 47 1020 1020_CNP0003313 0.5887590132825903 1.0 InChI=1S/C15H12O3/c16-12-7-3-1-5-10(12)15-9-13(17)11-6-2-4-8-14(11)18-15/h1-8,15-16H,9H2 CCMSLIB00010115574 KZKWCKFDCPVDFJ 813 813_CCMSLIB00010115574 1.0 1.0 InChI=1S/C12H22O4/c1-15-11(13)9-7-5-3-4-6-8-10-12(14)16-2/h3-10H2,1-2H3 CCMSLIB00003136549 ALOUNLDAKADEEB 849 849_CCMSLIB00003136549 1.0 1.0 InChI=1S/C18H20O4/c1-10(2)6-15(20)13-7-12(11(3)19)8-14-16(21)9-18(4,5)22-17(13)14/h6-8H,9H2,1-5H3 1256.0;1056.0;348.0;348.0 2 171.0039:C([C])(c1[c]c([C]=O)[c]c([c]1)[C]=O)=O;189.0145:C([C])(c1[c]c([C]=O)c(c([c]1)[C]=O)[O])=O;245.0779:C([C])(c1[c]c([C]=O)c2c([c]1)C([C]C([C])([C])O2)=O)=O;246.0808:C([C])(c1[c]c([C]=O)c2c([c]1)C([C]C([C])([C])O2)=O)=O 300.13615912 CNP0263068 C18H20O4 171.0039:[C10H5O3-2H]+;189.0145:[C10H5O4]+;245.0779:[C14H13O4]+;246.0808:[C14H13O4]+H+ UHFFFAOYSA PIKRTEPAODHCST 239.74330910896472 171.0039_70.8;189.0145_70.8;245.0779_999.0;246.0808_65.4 4 7 1032 1032_CNP0263068 0.914907971364016 0.9532779681718146 InChI=1S/C18H20O4/c1-3-5-7-8-13-10-12-11-15(19)14(9-6-4-2)17(20)16(12)18(21)22-13/h3-8,11,13,19-20H,9-10H2,1-2H3 1160.0;348.0;348.0 2 189.0145:c12[C][C]([C])OC(c1c([c]c([c]2)[O])[O])=O;245.0779:[C]([C])=[C][C]=[C][C]1[C]c2[c]c([c]c(c2C(=O)O1)[O])[O];246.0808:[C]([C])=[C][C]=[C][C]1[C]c2[c]c([c]c(c2C(=O)O1)[O])[O] 300.13615912 CNP0358299 C18H20O4 189.0145:[C10H7O4-2H]+;245.0779:[C14H13O4]+;246.0808:[C14H13O4]+H+ UHFFFAOYSA RUMVOVDOXIGNOW 228.5420145901812 189.0145_70.8;245.0779_999.0;246.0808_65.4 3 7 1032 1032_CNP0358299 0.8852335709752833 0.9512530341264004 InChI=1S/C18H20O4/c1-6-11(4)18(20)22-17-14-9-13(12(5)19)7-8-15(14)21-16(17)10(2)3/h6-9,16-17H,2H2,1,3-5H3 1256.0;348.0;348.0 2 189.0145:[c]1[c]c([c]c(c1[O])[C]O[C]=O)C([C])=O;245.0779:[c]1[c]c([c]c2c1O[C](C(=[C])[C])[C]2O[C]=O)C([C])=O;246.0808:[c]1[c]c([c]c2c1O[C](C(=[C])[C])[C]2O[C]=O)C([C])=O 300.13615912 CNP0115431 C18H20O4 189.0145:[C10H7O4-2H]+;245.0779:[C14H13O4]+;246.0808:[C14H13O4]+H+ UHFFFAOYSA LQUPQVIPBLTZNW 228.05655020140617 189.0145_70.8;245.0779_999.0;246.0808_65.4 3 7 1032 1032_CNP0115431 0.9210818380741996 0.94885671936009 InChI=1S/C18H20O4/c1-11(2)9-20-14-7-15(21-10-12(3)4)18-13(5)6-17(19)22-16(18)8-14/h6-8H,1,3,9-10H2,2,4-5H3 820.0;360.0;360.0 2 189.0145:c1([C])[c]c(=O)oc2[c]c([c]c(c12)[O])[O];245.0779:C(=[C])([C])[C]Oc1[c]c([c]c2c1c([C])[c]c(=O)o2)[O];246.0808:C(=[C])([C])[C]Oc1[c]c([c]c2c1c([C])[c]c(=O)o2)[O] 300.13615912 CNP0360366 C18H20O4 189.0145:[C10H6O4-H]+;245.0779:[C14H13O4]+;246.0808:[C14H13O4]+H+ UHFFFAOYSA MHRHQJSGKMTPAA 227.48204976966423 189.0145_70.8;245.0779_999.0;246.0808_65.4 3 7 1032 1032_CNP0360366 1.0 0.898074079750976 InChI=1S/C18H20O4/c1-11(2)7-18(20)21-10-12(3)17-9-15-8-14(13(4)19)5-6-16(15)22-17/h5-8,17H,3,9-10H2,1-2,4H3 348.0;348.0 2 245.0779:[c]1[c]c([c]c2[C][C](C(=[C])[C]O[C]=O)Oc12)C([C])=O;246.0808:[c]1[c]c([c]c2[C][C](C(=[C])[C]O[C]=O)Oc12)C([C])=O 300.13615912 CNP0053268 C18H20O4 245.0779:[C14H13O4]+;246.0808:[C14H13O4]+H+ UHFFFAOYSA GGTLQWUEXVGKFI 215.30725170448727 245.0779_999.0;246.0808_65.4 2 7 1032 1032_CNP0053268 0.8820031779919948 0.898074079750976 InChI=1S/C18H20O4/c1-5-11(2)18(20)21-13(4)14-6-7-16-15(8-14)9-17(22-16)12(3)10-19/h5-8,10,13,17H,3,9H2,1-2,4H3 348.0;348.0 2 245.0779:[c]1[c]c([c]c2[C][C](C(=[C])[C]=O)Oc12)[C]([C])O[C]=O;246.0808:[c]1[c]c([c]c2[C][C](C(=[C])[C]=O)Oc12)[C]([C])O[C]=O 300.13615912 CNP0103892 C18H20O4 245.0779:[C14H13O4]+;246.0808:[C14H13O4]+H+ UHFFFAOYSA HUQITUMVDCBAQQ 215.30725170448727 245.0779_999.0;246.0808_65.4 2 7 1032 1032_CNP0103892 0.8762680058289004 0.898074079750976 InChI=1S/C18H20O4/c1-10(2)6-15(20)14-8-12(11(3)19)7-13-9-16(18(4,5)21)22-17(13)14/h6-9,21H,1-5H3 348.0;348.0 2 245.0779:C([C])(c1[c]c2[c]c(C([C])([C])[O])oc2c([c]1)[C]=O)=O;246.0808:C([C])(c1[c]c2[c]c(C([C])([C])[O])oc2c([c]1)[C]=O)=O 300.13615912 CNP0142851 C18H20O4 245.0779:[C14H13O4]+;246.0808:[C14H13O4]+H+ UHFFFAOYSA ZECJSBAJIZYAJY 215.30725170448727 245.0779_999.0;246.0808_65.4 2 7 1032 1032_CNP0142851 0.8582456043984191 0.898074079750976 InChI=1S/C18H20O4/c1-5-11(2)18(20)21-10-12(3)17-9-15-8-14(13(4)19)6-7-16(15)22-17/h5-8,17H,3,9-10H2,1-2,4H3 348.0;348.0 2 245.0779:[c]1[c]c([c]c2[C][C](C(=[C])[C]O[C]=O)Oc12)C([C])=O;246.0808:[c]1[c]c([c]c2[C][C](C(=[C])[C]O[C]=O)Oc12)C([C])=O 300.13615912 CNP0159150 C18H20O4 245.0779:[C14H13O4]+;246.0808:[C14H13O4]+H+ UHFFFAOYSA RXPGENYOWROGHV 215.30725170448727 245.0779_999.0;246.0808_65.4 2 7 1032 1032_CNP0159150 0.8860690948192992 0.898074079750976 InChI=1S/C18H20O4/c1-11(2)4-9-14-15(12-5-7-13(19)8-6-12)10-16(20)17(21)18(14)22-3/h4-8,10,19-21H,9H2,1-3H3 348.0;348.0 2 245.0779:[c]1[c]c([c][c]c1[O])-c2[c]c(c(c(c2[C])O[C])[O])[O];246.0808:[c]1[c]c([c][c]c1[O])-c2[c]c(c(c(c2[C])O[C])[O])[O] 300.13615912 CNP0206689 C18H20O4 245.0779:[C14H13O4]+;246.0808:[C14H13O4]+H+ UHFFFAOYSA DEPMDNKIRJLXNM 215.30725170448727 245.0779_999.0;246.0808_65.4 2 7 1032 1032_CNP0206689 0.8645648921786885 0.898074079750976 InChI=1S/C18H20O4/c1-11(2)6-5-7-12(3)8-9-14-10-15(21-13(4)19)17-18(22-17)16(14)20/h6,10,15,17-18H,3,5,7H2,1-2,4H3 348.0;348.0 2 245.0779:[C]([C])C(=[C])C#CC1=[C][C]([C]2[C](C1=O)O2)OC([C])=O;246.0808:[C]([C])C(=[C])C#CC1=[C][C]([C]2[C](C1=O)O2)OC([C])=O 300.13615912 CNP0229844 C18H20O4 245.0779:[C14H13O4]+;246.0808:[C14H13O4]+H+ UHFFFAOYSA UDBAGMPPKFTSPW 215.30725170448727 245.0779_999.0;246.0808_65.4 2 7 1032 1032_CNP0229844 0.8754937745221119 0.873560533306167 InChI=1S/C18H20O4/c1-9(2)7-11-8-14(19)21-13-6-5-12-16(20)17(10(3)4)22-18(12)15(11)13/h5-6,9,11H,7-8H2,1-4H3 1256.0;1056.0;448.0;708.0 2 171.0039:[c]1[c]c2C(C(=[C][C])Oc2[c]c1[O])=O;189.0145:[c]1[c]c([C]=O)c(c2[C][C]C(=O)Oc12)[O];245.0779:[c]1[c]c2C(C(=C([C])[C])Oc2c3[C][C]C(=O)Oc13)=O;246.0808:[c]1[c]c([C]=O)c(c2[C]([C][C]([C])[C])[C]C(=O)Oc12)[O] 300.13615912 CNP0339634 C18H20O4 171.0039:[C10H5O3-2H]+;189.0145:[C10H5O4]+;245.0779:[C14H11O4+H]+H+;246.0808:[C14H14O4]+ UHFFFAOYSA KZXYJISOKXUNBY 209.43029296181248 171.0039_70.8;189.0145_70.8;245.0779_999.0;246.0808_65.4 4 7 1032 1032_CNP0339634 0.8691524672858472 0.7725054782275345 InChI=1S/C18H20O4/c1-4-5-6-7-8-15-9-10-18(22-15)12-16(13-20-18)21-17(19)11-14(2)3/h8-10,14,16H,11-13H2,1-3H3 448.0;696.0 2 245.0779:C([C])#CC#C[C]=C1[C]=[C]C2([C][C]([C]O2)O[C]=O)O1;246.0808:C(#[C])[C]=C1[C]=[C]C2([C][C]([C]O2)OC([C][C][C])=O)O1 300.13615912 CNP0343216 C18H20O4 245.0779:[C14H11O4+H]+H+;246.0808:[C14H14O4]+ UHFFFAOYSA BNSCLXCFIRYOIH 185.2030196550724 245.0779_999.0;246.0808_65.4 2 7 1032 1032_CNP0343216 0.8163403275904692 0.7529201855734334 InChI=1S/C18H20O4/c1-11-9-14(19)21-17-13(11)10-12-5-8-18(6-3-2-4-7-18)22-16(12)15(17)20/h9-10,20H,2-8H2,1H3 1168.0;808.0;696.0;796.0 2 171.0039:c1([C])[c]c(=O)oc2c1[c][c]c([c]2)[O];189.0145:c1([C])[c]c(=O)oc2c1[c][c]c(c2[O])[O];245.0779:[C]1[C]c2[c]c3c([C])[c]c(=O)oc3c(c2O[C]1[C])[O];246.0808:[C]1[C]c2[c]c3c([C])[c]c(=O)oc3c(c2O[C]1[C])[O] 300.13615912 CNP0392849 C18H20O4 171.0039:[C10H4O3-H]+;189.0145:[C10H6O4-H]+;245.0779:[C14H12O4]+H+;246.0808:[C14H12O4+H]+H+ UHFFFAOYSA NLCPWZUIGBMEMB 180.50757678431077 171.0039_70.8;189.0145_70.8;245.0779_999.0;246.0808_65.4 4 7 1032 1032_CNP0392849 0.9020638107710728 0.7498376285502226 InChI=1S/C18H20O4/c1-4-5-6-7-15-8-10-18(22-15)11-9-16(13-20-18)21-17(19)12-14(2)3/h1,7-8,10,14,16H,9,11-13H2,2-3H3 448.0;1144.0 2 245.0779:C(#[C])C#C[C]=C1[C]=[C]C2([C][C][C]([C]O2)O[C]=O)O1;246.0808:C(#[C])[C]=C1[C]=[C][C](O[C][C]OC([C][C]([C])[C])=O)O1 300.13615912 CNP0414174 C18H20O4 245.0779:[C14H11O4+H]+H+;246.0808:[C14H15O4-H]+ UHFFFAOYSA MOWZFHQUHAVMGW 179.7685543630491 245.0779_999.0;246.0808_65.4 2 7 1032 1032_CNP0414174 0.8125778162650942 0.7297803297564202 InChI=1S/C18H20O4/c1-5-6-11-7-15(20)21-16-10(2)17-13(8-12(11)16)14(19)9-18(3,4)22-17/h7-8H,5-6,9H2,1-4H3 1256.0;1504.0;708.0;808.0 2 171.0039:c1([C])c2c([c][c]c1[O])[c][c]c(=O)o2;189.0145:c1([C])c([c][c]c(C([C])=O)c1[O])oc=O;245.0779:[C]([C])[C]c1[c]c(=O)oc2c([C])c(c([c]c12)[C]=O)[O];246.0808:[C]([C])[C]c1[c]c(=O)oc2c([C])c(c([c]c12)[C]=O)[O] 300.13615912 CNP0358127 C18H20O4 171.0039:[C10H5O3-2H]+;189.0145:[C10H6O4-H]+;245.0779:[C14H12O4]+H+;246.0808:[C14H12O4+H]+H+ UHFFFAOYSA MBCCFAAVLAZPSG 174.95995117843563 171.0039_70.8;189.0145_70.8;245.0779_999.0;246.0808_65.4 4 7 1032 1032_CNP0358127 0.8575939423397856 0.7277944575358659 InChI=1S/C18H20O4/c1-18(2)8-7-12-13(22-18)9-14(20-3)15-10-5-4-6-11(10)17(19)21-16(12)15/h9H,4-8H2,1-3H3 1504.0;1404.0;708.0;808.0 2 171.0039:[c]1[c]c2c([c][c][c]c2oc1=O)O[C];189.0145:[c]1[c]c2c([c]c([c]c2oc1=O)[O])O[C];245.0779:[C]1[C][C]c2c1c3c([c]c(c([C])c3oc2=O)[O])O[C];246.0808:[C]1[C][C]c2c1c3c([c]c(c([C])c3oc2=O)[O])O[C] 300.13615912 CNP0357475 C18H20O4 171.0039:[C10H4O3-H]+;189.0145:[C10H4O4]+H+;245.0779:[C14H12O4]+H+;246.0808:[C14H12O4+H]+H+ UHFFFAOYSA RQBJTPVUMRHRST 174.4838516008124 171.0039_70.8;189.0145_70.8;245.0779_999.0;246.0808_65.4 4 7 1032 1032_CNP0357475 0.8735357485518486 0.7090926240245081 InChI=1S/C18H20O4/c1-13-8-5-3-2-4-6-10-15(19)12-14-9-7-11-16(20)17(14)18(21)22-13/h3,5-7,9-11,13,20H,2,4,8,12H2,1H3 1532.0;1244.0;796.0;696.0 2 171.0039:[c]1[c][c][c]c(c1[C]C([C])=O)C(=O)[O];189.0145:[c]1[c][c]c(c(c1[C][C]=O)C(=O)O[C])[O];245.0779:[C](=[C])[C][C]([C])OC(c1c([c][c][c]c1[O])[C][C]=O)=O;246.0808:[C](=[C])[C][C]([C])OC(c1c([c][c][c]c1[O])[C][C]=O)=O 300.13615912 CNP0379980 C18H20O4 171.0039:[C10H5O3-2H]+;189.0145:[C10H7O4-2H]+;245.0779:[C14H14O4-H]+;246.0808:[C14H14O4]+ UHFFFAOYSA LSIFWWADIGESKN 170.00021214839455 171.0039_70.8;189.0145_70.8;245.0779_999.0;246.0808_65.4 4 7 1032 1032_CNP0379980 0.7813803491822208 0.6951425161765582 InChI=1S/C18H20O4/c1-3-6-11-9-14-12-7-4-5-8-13(12)18(21)22-17(14)15(10(2)19)16(11)20/h9,20H,3-8H2,1-2H3 1244.0;696.0;796.0 2 189.0145:C([C])(c1c(c([C])[c][c]c1oc=O)[O])=O;245.0779:[C]([C])[C]c1[c]c2[c][c]c(=O)oc2c(C([C])=O)c1[O];246.0808:[C]([C])[C]c1[c]c2[c][c]c(=O)oc2c(C([C])=O)c1[O] 300.13615912 CNP0274539 C18H20O4 189.0145:[C10H7O4-2H]+;245.0779:[C14H12O4]+H+;246.0808:[C14H12O4+H]+H+ UHFFFAOYSA BQWZYVJSRKKZLN 166.6557671305001 189.0145_70.8;245.0779_999.0;246.0808_65.4 3 7 1032 1032_CNP0274539 0.8069320632014061 0.6951425161765582 InChI=1S/C18H20O4/c1-3-6-12-9-15-13-7-4-5-8-14(13)18(20)22-17(15)10-16(12)21-11(2)19/h9-10H,3-8H2,1-2H3 1244.0;696.0;796.0 2 189.0145:C([C])(=O)Oc1[c]c([c][c]c1[C])oc=O;245.0779:[C]([C])[C]c1[c]c2[c][c]c(=O)oc2[c]c1OC([C])=O;246.0808:[C]([C])[C]c1[c]c2[c][c]c(=O)oc2[c]c1OC([C])=O 300.13615912 CNP0366037 C18H20O4 189.0145:[C10H7O4-2H]+;245.0779:[C14H12O4]+H+;246.0808:[C14H12O4+H]+H+ UHFFFAOYSA BULHBCKLYMDBBG 166.6557671305001 189.0145_70.8;245.0779_999.0;246.0808_65.4 3 7 1032 1032_CNP0366037 0.8368459341672836 0.6833033218446348 InChI=1S/C18H20O4/c1-9-3-11-5-15(19)17(21)7-13(11)14-8-18(22)16(20)6-12(14)4-10(9)2/h5-10,19-22H,3-4H2,1-2H3 2120.0;696.0;796.0 2 189.0145:[c]1[c]c(c([c]c1-[c][c]c([c][O])[O])[O])[O];245.0779:c1([C])[c]c(c([c]c1-c2[c]c(c([c]c2[C])[O])[O])[O])[O];246.0808:c1([C])[c]c(c([c]c1-c2[c]c(c([c]c2[C])[O])[O])[O])[O] 300.13615911999995 CNP0220186 C18H20O4 189.0145:[C10H7O4-2H]+;245.0779:[C14H12O4]+H+;246.0808:[C14H12O4+H]+H+ UHFFFAOYSA QAIDKUGAYKKTCT 163.81739950418068 189.0145_70.8;245.0779_999.0;246.0808_65.4 3 7 1032 1032_CNP0220186 0.76423905541024 0.6773280507897664 InChI=1S/C18H20O4/c1-9-15-12(10-5-4-6-11(10)17(20)21-15)7-13-14(19)8-18(2,3)22-16(9)13/h7,14,19H,4-6,8H2,1-3H3 1504.0;708.0;808.0 2 171.0039:c1([C])c2c([c][c]c1[O])[c][c]c(=O)o2;245.0779:[C]1[C][C]c2c1c3[c]c([C][O])c(c([C])c3oc2=O)[O];246.0808:[C]1[C][C]c2c1c3[c]c([C][O])c(c([C])c3oc2=O)[O] 300.13615912 CNP0392333 C18H20O4 171.0039:[C10H4O3-H]+;245.0779:[C14H12O4]+H+;246.0808:[C14H12O4+H]+H+ UHFFFAOYSA OUPCWVFBGFLVPT 162.38486824866354 171.0039_70.8;245.0779_999.0;246.0808_65.4 3 7 1032 1032_CNP0392333 0.8475400081357908 0.6551592898693676 InChI=1S/C18H20O4/c1-3-4-5-6-7-8-14-10-15-12(2)13(11-19)9-16(20)17(15)18(21)22-14/h3-9,14,19-20H,10-11H2,1-2H3 696.0;612.0 2 245.0779:[C](=[C])[C]=[C][C]1[C]c2[c]c([c]c(c2C(=O)O1)[O])[C][O];246.0808:[C]([C])=[C][C]1[C]c2c([C])c([c]c(c2C(=O)O1)[O])[C][O] 300.13615911999995 CNP0354875 C18H20O4 245.0779:[C14H12O4]+H+;246.0808:[C14H14O4]+ UHFFFAOYSA SONKWOUSGMELKH 157.0700561467616 245.0779_999.0;246.0808_65.4 2 7 1032 1032_CNP0354875 0.7503336947200081 0.6483776917472164 InChI=1S/C18H20O4/c1-10-11(2)18(20)22-17-12(3)15(9-8-13(10)17)21-16-7-5-4-6-14(16)19/h8-9,16H,4-7H2,1-3H3 696.0;696.0 2 245.0779:[c]1[c]c2c([C])c([C])c(=O)oc2c([C])c1O[C][C]=O;246.0808:[C]1[C][C]C([C]([C]1)Oc2[c][c][c]c(c2[C])oc=O)=O 300.13615912 CNP0367055 C18H20O4 245.0779:[C14H12O4]+H+;246.0808:[C14H14O4]+ UHFFFAOYSA KCULEXZSDBOGID 155.44421337190994 245.0779_999.0;246.0808_65.4 2 7 1032 1032_CNP0367055 0.8827503538599021 0.6417230743804088 InChI=1S/C18H20O4/c1-9-13(22-4)6-10-5-11-7-18(2,3)8-12(19)14(11)17(21)15(10)16(9)20/h5-6,20-21H,7-8H2,1-4H3 696.0;796.0 2 245.0779:c1([C])c([c]c2[c][c]c(C([C])=O)c(c2c1[O])[O])O[C];246.0808:c1([C])c([c]c2[c][c]c(C([C])=O)c(c2c1[O])[O])O[C] 300.13615912 CNP0166601 C18H20O4 245.0779:[C14H12O4]+H+;246.0808:[C14H12O4+H]+H+ UHFFFAOYSA NOYIBFVREAFPIU 153.8488133835375 245.0779_999.0;246.0808_65.4 2 7 1032 1032_CNP0166601 0.7520540937493029 0.6417230743804088 InChI=1S/C18H20O4/c1-4-5-6-7-8-9-10-11-12-13-18(22-17(3)20)14-15-21-16(2)19/h4-5,10-13,18H,14-15H2,1-3H3 696.0;796.0 2 245.0779:C(#[C])C#C[C]=[C][C]=[C][C]([C][C]O[C]=O)OC([C])=O;246.0808:C(#[C])C#C[C]=[C][C]=[C][C]([C][C]O[C]=O)OC([C])=O 300.13615912 CNP0213939 C18H20O4 245.0779:[C14H12O4]+H+;246.0808:[C14H12O4+H]+H+ UHFFFAOYSA PGHCYQUSYHWJAI 153.8488133835375 245.0779_999.0;246.0808_65.4 2 7 1032 1032_CNP0213939 0.7392809825458883 0.6417230743804088 InChI=1S/C18H20O4/c1-9-5-12-7-16(21)17(22)8-13(12)18(10(9)2)11-3-4-14(19)15(20)6-11/h3-4,6-10,18-22H,5H2,1-2H3 696.0;796.0 2 245.0779:[c]1[c]c([c]c(c1[O])[O])[C]c2[c]c(c([c]c2[C])[O])[O];246.0808:[c]1[c]c([c]c(c1[O])[O])[C]c2[c]c(c([c]c2[C])[O])[O] 300.13615912 CNP0282130 C18H20O4 245.0779:[C14H12O4]+H+;246.0808:[C14H12O4+H]+H+ UHFFFAOYSA MUBLYIKZGKHTMF 153.8488133835375 245.0779_999.0;246.0808_65.4 2 7 1032 1032_CNP0282130 0.7353937407307095 0.6417230743804088 InChI=1S/C18H20O4/c1-3-4-12-5-7-16(20)14(9-12)15-10-13(6-8-17(15)21)18(22)11(2)19/h3,5-11,18-22H,1,4H2,2H3 696.0;796.0 2 245.0779:[c]1[c][c][c]c(-c2[c]c([c][c]c2[O])[C]([C][O])[O])c1[O];246.0808:[c]1[c][c][c]c(-c2[c]c([c][c]c2[O])[C]([C][O])[O])c1[O] 300.13615912 CNP0320965 C18H20O4 245.0779:[C14H12O4]+H+;246.0808:[C14H12O4+H]+H+ UHFFFAOYSA PCEGAFMZBXEUGY 153.8488133835375 245.0779_999.0;246.0808_65.4 2 7 1032 1032_CNP0320965 0.7478014318900378 0.6417230743804088 InChI=1S/C18H20O4/c1-10-11(2)18(13-5-8-15(20)16(21)9-13)22-17(10)12-3-6-14(19)7-4-12/h3-11,17-21H,1-2H3 696.0;796.0 2 245.0779:[c]1[c]c([c][c]c1[O])[C]O[C]c2[c][c]c(c([c]2)[O])[O];246.0808:[c]1[c]c([c][c]c1[O])[C]O[C]c2[c][c]c(c([c]2)[O])[O] 300.13615912 CNP0323905 C18H20O4 245.0779:[C14H12O4]+H+;246.0808:[C14H12O4+H]+H+ UHFFFAOYSA HKSHEXWQPGOEAT 153.8488133835375 245.0779_999.0;246.0808_65.4 2 7 1032 1032_CNP0323905 0.7527524147546536 0.6417230743804088 InChI=1S/C18H20O4/c1-3-13-11(2)14-9-8-12(10-17(14)22-18(13)20)21-16-7-5-4-6-15(16)19/h8-10,16H,3-7H2,1-2H3 696.0;796.0 2 245.0779:[C]([C])c1c([C])c2[c][c]c([c]c2oc1=O)O[C][C]=O;246.0808:[C]([C])c1c([C])c2[c][c]c([c]c2oc1=O)O[C][C]=O 300.13615912 CNP0360999 C18H20O4 245.0779:[C14H12O4]+H+;246.0808:[C14H12O4+H]+H+ UHFFFAOYSA IZNVGPOGWHWRJT 153.8488133835375 245.0779_999.0;246.0808_65.4 2 7 1032 1032_CNP0360999 0.8826600383369942 0.6417230743804088 InChI=1S/C18H20O4/c1-18(2)8-7-10-9-13-11-5-3-4-6-12(11)17(20)21-16(13)14(19)15(10)22-18/h9,19H,3-8H2,1-2H3 696.0;796.0 2 245.0779:[C]1[C]c2[c]c3[c][c]c(=O)oc3c(c2OC1([C])[C])[O];246.0808:[C]1[C]c2[c]c3[c][c]c(=O)oc3c(c2OC1([C])[C])[O] 300.13615912 CNP0392331 C18H20O4 245.0779:[C14H12O4]+H+;246.0808:[C14H12O4+H]+H+ UHFFFAOYSA QIFWZDHYPDIHRK 153.8488133835375 245.0779_999.0;246.0808_65.4 2 7 1032 1032_CNP0392331 0.8166688175258471 0.6417230743804088 InChI=1S/C18H20O4/c1-18(2)9-14(19)17-13(8-16(20)22-15(17)10-18)11-4-6-12(21-3)7-5-11/h4-7,13H,8-10H2,1-3H3 696.0;796.0 2 245.0779:[c]1[c]c([c][c]c1O[C])[C]2[C]C(=O)OC([C])=C2[C]=O;246.0808:[c]1[c]c([c][c]c1O[C])[C]2[C]C(=O)OC([C])=C2[C]=O 300.13615912 CNP0412636 C18H20O4 245.0779:[C14H12O4]+H+;246.0808:[C14H12O4+H]+H+ UHFFFAOYSA URYLFBRHPZSWSR 153.8488133835375 245.0779_999.0;246.0808_65.4 2 7 1032 1032_CNP0412636 0.7654292714859985 0.636689474447898 InChI=1S/C18H20O4/c1-11(2)16(20)10-15-17(21)8-13(9-18(15)22-3)12-4-6-14(19)7-5-12/h4-9,16,19-21H,1,10H2,2-3H3 708.0;808.0 2 245.0779:[c]1[c]c([c][c]c1[O])-c2[c]c(c([C][C][O])c([c]2)[O])[O];246.0808:[c]1[c]c([c][c]c1[O])-c2[c]c(c([C][C][O])c([c]2)[O])[O] 300.13615912 CNP0118766 C18H20O4 245.0779:[C14H12O4]+H+;246.0808:[C14H12O4+H]+H+ UHFFFAOYSA GPXDTQNKGDHGDE 152.64204147898673 245.0779_999.0;246.0808_65.4 2 7 1032 1032_CNP0118766 0.7559230426122655 0.636689474447898 InChI=1S/C18H20O4/c1-9-11(3)22-18(12-4-6-13(19)7-5-12)17-15(21)8-14(20)10(2)16(9)17/h4-9,11,18-21H,1-3H3 708.0;808.0 2 245.0779:[c]1[c]c([c][c]c1[O])[C](c2c([c]c(c([C])[c]2)[O])[O])[O];246.0808:[c]1[c]c([c][c]c1[O])[C](c2c([c]c(c([C])[c]2)[O])[O])[O] 300.13615912 CNP0353692 C18H20O4 245.0779:[C14H12O4]+H+;246.0808:[C14H12O4+H]+H+ UHFFFAOYSA VJFJLZJZRYKHIS 152.64204147898673 245.0779_999.0;246.0808_65.4 2 7 1032 1032_CNP0353692 0.746583074768617 0.6153854011400622 InChI=1S/C18H20O4/c1-4-5-6-7-8-9-10-13-18(22-17(3)20)14-11-12-15-21-16(2)19/h10,13,18H,11-12,14-15H2,1-3H3 796.0;696.0 2 245.0779:C(#[C])C#C[C]=[C][C]([C][C][C][C]O[C]=O)OC([C])=O;246.0808:C(#[C])C#C[C]=[C][C]([C][C][C][C]O[C]=O)OC([C])=O 300.13615912 CNP0329649 C18H20O4 245.0779:[C14H14O4-H]+;246.0808:[C14H14O4]+ UHFFFAOYSA CMCNGTPCRZUCOY 147.5345324466662 245.0779_999.0;246.0808_65.4 2 7 1032 1032_CNP0329649 0.7363570670867777 0.5574256219277751 InChI=1S/C18H20O4/c1-10-6-5-7-13-15(10)14(9-21-12(3)19)16-11(2)8-22-18(16)17(13)20-4/h5,7-8,10H,6,9H2,1-4H3 960.0;960.0 2 245.0779:c1([C])[c]oc2c1c([C]OC([C])=O)[c]c([C])c2O[C];246.0808:c1([C])[c]oc2c1c([C]OC([C])=O)[c]c([C])c2O[C] 300.13615912 CNP0120677 C18H20O4 245.0779:[C14H13O4]+;246.0808:[C14H13O4]+H+ UHFFFAOYSA XEQHHCCBPXDDKH 133.6390631830875 245.0779_999.0;246.0808_65.4 2 7 1032 1032_CNP0120677 0.7303681687957866 0.5574256219277751 InChI=1S/C18H20O4/c1-10-6-5-7-14-15(10)11(2)16-13(8-21-12(3)19)9-22-18(16)17(14)20-4/h5,7,9-10H,6,8H2,1-4H3 960.0;960.0 2 245.0779:c1([C])[c]c([C])c(c2c1c([C]OC([C])=O)[c]o2)O[C];246.0808:c1([C])[c]c([C])c(c2c1c([C]OC([C])=O)[c]o2)O[C] 300.13615912 CNP0230505 C18H20O4 245.0779:[C14H13O4]+;246.0808:[C14H13O4]+H+ UHFFFAOYSA OAUIVPUMZYBOSH 133.6390631830875 245.0779_999.0;246.0808_65.4 2 7 1032 1032_CNP0230505 0.732872478395265 0.5541805279837569 InChI=1S/C18H20O4/c1-10(19)13-14(20)11-6-8-17(2,3)21-15(11)12-7-9-18(4,5)22-16(12)13/h6-9,20H,1-5H3 972.0;972.0 2 245.0779:[C]1=[C]c2c(c([C])c(c(C([C])=O)c2OC1([C])[C])[O])[O];246.0808:[C]1=[C]c2c(c([C])c(c(C([C])=O)c2OC1([C])[C])[O])[O] 300.13615912 CNP0209385 C18H20O4 245.0779:[C14H13O4]+;246.0808:[C14H13O4]+H+ UHFFFAOYSA XRHPXNGPQXCQNJ 132.8610736225791 245.0779_999.0;246.0808_65.4 2 7 1032 1032_CNP0209385 0.7085087493035496 0.5476023492740858 InChI=1S/C18H20O4/c1-18(2)12-8-7-11(15(18)9-12)10-22-17(21)14-6-4-3-5-13(14)16(19)20/h3-7,12,15H,8-10H2,1-2H3,(H,19,20) 1520.0;2120.0;1392.0;1492.0 2 171.0039:[c]1[c][c]c(c([c]1)C(=O)O[C][C])[C]=O;189.0145:[c]([c])c(c([c])C(=O)[O])C(=O)O[C][C]=[C];245.0779:[c]1[c][c]c(c([c]1)C(=O)O[C]C(=[C])[C][C][C])C(=O)[O];246.0808:[c]1[c][c]c(c([c]1)C(=O)O[C]C(=[C])[C][C][C])C(=O)[O] 300.13615912 CNP0301199 C18H20O4 171.0039:[C10H5O3-2H]+;189.0145:[C10H7O4-2H]+;245.0779:[C14H12O4]+H+;246.0808:[C14H12O4+H]+H+ UHFFFAOYSA LIHLANQDHBLNBZ 131.2839992908124 171.0039_70.8;189.0145_70.8;245.0779_999.0;246.0808_65.4 4 7 1032 1032_CNP0301199 0.7042206684024528 0.5358770676575024 InChI=1S/C18H20O4/c1-4-12-10-8-13-15-17(2,11(10)9-14(19)21-12)6-5-7-18(15,3)16(20)22-13/h4,8-9,12-13,15H,1,5-7H2,2-3H3 1044.0;1044.0 2 245.0779:C12=[C][C]3[C](C([C])([C])C2=[C]C(=O)O[C]1)[C]([C])C(=O)O3;246.0808:C12=[C][C]3[C](C([C])([C])C2=[C]C(=O)O[C]1)[C]([C])C(=O)O3 300.13615912 CNP0260475 C18H20O4 245.0779:[C14H13O4]+;246.0808:[C14H13O4]+H+ UHFFFAOYSA DTNAVVKBJYWEIO 128.4729414758182 245.0779_999.0;246.0808_65.4 2 7 1032 1032_CNP0260475 0.7457643696888749 0.5358770676575024 InChI=1S/C18H20O4/c1-10-6-5-7-18(2)9-12-11(8-13(10)18)14(19)16(21-3)17(22-4)15(12)20/h5,7,13H,1,6,8-9H2,2-4H3 1044.0;1044.0 2 245.0779:[C](=[C])[C]1[C]C2=C([C][C]1)C(C(=C(C2=O)O[C])O[C])=O;246.0808:[C](=[C])[C]1[C]C2=C([C][C]1)C(C(=C(C2=O)O[C])O[C])=O 300.13615912 CNP0424408 C18H20O4 245.0779:[C14H13O4]+;246.0808:[C14H13O4]+H+ UHFFFAOYSA GFWSTYAKNHELSQ 128.4729414758182 245.0779_999.0;246.0808_65.4 2 7 1032 1032_CNP0424408 0.7084149048226689 0.5245927752397193 InChI=1S/C17H20N2OS/c1-12(10-18-2)11-19-14-5-3-4-6-16(14)21-17-9-13(20)7-8-15(17)19/h3-9,12,18,20H,10-11H2,1-2H3 1629.0;1529.0;1629.0;1529.0 2 171.0039:[c]1[c][c]c2c([c]1)Sc([c])c([c])[N]2;189.0145:[c]([c])c1[c][N]c2[c][c]c([c]c2S1)[O];245.0779:[c]([c])c1[c]N([C][C]([C])[C])c2[c][c]c([c]c2S1)[O];246.0808:[c]1[c]c([c]c2c1N([C][C]([C])[C][N])c([c])[c]S2)[O] 300.12963426 CNP0120212 C17H20N2OS 171.0039:[C10H6NS-H]+;189.0145:[C10H6NOS]+H+;245.0779:[C14H13NOS+H]+H+;246.0808:[C13H14N2OS]+ UHFFFAOYSA JLFZIRJRVORRAN 125.76760787062568 171.0039_70.8;189.0145_70.8;245.0779_999.0;246.0808_65.4 4 7 1032 1032_CNP0120212 0.6732322490039588 0.5099994809025657 InChI=1S/C18H20O4/c1-11-15(20)14(17(22)18(2,3)16(11)21)13(19)10-9-12-7-5-4-6-8-12/h4-8,11,14H,9-10H2,1-3H3 1144.0;1244.0 2 245.0779:[c]1[c][c][c]c([c]1)[C][C]C([C](C([C][C]=O)=O)[C]=O)=O;246.0808:[c]1[c][c][c]c([c]1)[C][C]C([C](C([C][C]=O)=O)[C]=O)=O 300.13615912 CNP0165669 C18H20O4 245.0779:[C14H11O4+H]+H+;246.0808:[C14H11O4+2H]+H+ UHFFFAOYSA CTSXBYQFSBUGKB 122.26896319543538 245.0779_999.0;246.0808_65.4 2 7 1032 1032_CNP0165669 0.6712660946229516 0.5099994809025657 InChI=1S/C18H20O4/c1-17-9-6-10-18(2,16(21)22-3)15(17)14(20)13(19)11-7-4-5-8-12(11)17/h4-5,7-8,15H,6,9-10H2,1-3H3 1144.0;1244.0 2 245.0779:[c]1[c][c]c2c([c]1)[C][C](C(C2=O)=O)[C]([C])C(=O)O[C];246.0808:[c]1[c][c]c2c([c]1)[C][C](C(C2=O)=O)[C]([C])C(=O)O[C] 300.13615912 CNP0200804 C18H20O4 245.0779:[C14H11O4+H]+H+;246.0808:[C14H11O4+2H]+H+ UHFFFAOYSA XQLKPDDGGMEWNN 122.26896319543538 245.0779_999.0;246.0808_65.4 2 7 1032 1032_CNP0200804 0.6904744030839299 0.5099994809025657 InChI=1S/C18H20O4/c1-9-7-10-11(8-12(9)19)18(4)6-5-13(20)17(2,3)16(18)15(22)14(10)21/h7-8,19,22H,5-6H2,1-4H3 1144.0;1244.0 2 245.0779:[C]([C][C]=O)C1([C])c2[c]c([c][c]c2C(C(=[C]1)[O])=O)[O];246.0808:[C]([C][C]=O)C1([C])c2[c]c([c][c]c2C(C(=[C]1)[O])=O)[O] 300.13615912 CNP0263924 C18H20O4 245.0779:[C14H11O4+H]+H+;246.0808:[C14H11O4+2H]+H+ UHFFFAOYSA ZZDCWODPQPPGMH 122.26896319543538 245.0779_999.0;246.0808_65.4 2 7 1032 1032_CNP0263924 0.6885516301542297 0.5099994809025657 InChI=1S/C18H20O4/c1-9-5-12-10(7-16(9)22-4)11-6-15(20)17(21)18(2,3)13(11)8-14(12)19/h5-7,13,17,21H,8H2,1-4H3 1144.0;1244.0 2 245.0779:[c]1[c]c2c([c]c1O[C])C(=[C]C([C][O])=O)[C][C]C2=O;246.0808:[c]1[c]c2c([c]c1O[C])C(=[C]C([C][O])=O)[C][C]C2=O 300.13615912 CNP0319840 C18H20O4 245.0779:[C14H11O4+H]+H+;246.0808:[C14H11O4+2H]+H+ UHFFFAOYSA BTDAOPUGXVSATO 122.26896319543538 245.0779_999.0;246.0808_65.4 2 7 1032 1032_CNP0319840 0.6956683671495321 0.5075367143178173 InChI=1S/C18H20O4/c1-9-11-7-14-12(10(2)18(5,6)22-16(14)20)8-13(11)15(19)21-17(9,3)4/h7-8H,1-6H3 1156.0;1256.0 2 245.0779:C1([C])=c2[c]c(c([c]c2C(=O)OC1([C])[C])=[C])C(=O)[O];246.0808:C1([C])=c2[c]c(c([c]c2C(=O)OC1([C])[C])=[C])C(=O)[O] 300.13615912 CNP0107495 C18H20O4 245.0779:[C14H11O4+H]+H+;246.0808:[C14H11O4+2H]+H+ UHFFFAOYSA UWFBUSOQLUIUIF 121.6785313848448 245.0779_999.0;246.0808_65.4 2 7 1032 1032_CNP0107495 0.6702783197322261 0.5075367143178173 InChI=1S/C18H20O4/c1-9-5-6-13-10(2)8-22-16-12(4)17(20)18(21,7-11(3)19)15(9)14(13)16/h5-6,10,21H,7-8H2,1-4H3 1156.0;1256.0 2 245.0779:[c]1[c][c]c2c([c]1)C(=C([C])C(C2([C]C([C])=O)[O])=O)[O];246.0808:[c]1[c][c]c2c([c]1)C(=C([C])C(C2([C]C([C])=O)[O])=O)[O] 300.13615912 CNP0198946 C18H20O4 245.0779:[C14H11O4+H]+H+;246.0808:[C14H11O4+2H]+H+ UHFFFAOYSA UTWJVJSYBONGHX 121.6785313848448 245.0779_999.0;246.0808_65.4 2 7 1032 1032_CNP0198946 0.6815316025761107 0.5051107977340775 InChI=1S/C18H20O4/c1-18(2)17(20)10-14-15(21-3)8-12(9-16(14)22-18)11-4-6-13(19)7-5-11/h4-9,17,19-20H,10H2,1-3H3 1168.0;1268.0 2 245.0779:[c]1[c]c([c][c]c1[O])-c2[c]c(c([C][C][O])c([c]2)[O])[O];246.0808:[c]1[c]c([c][c]c1[O])-c2[c]c(c([C][C][O])c([c]2)[O])[O] 300.13615912 CNP0305650 C18H20O4 245.0779:[C14H11O4+H]+H+;246.0808:[C14H11O4+2H]+H+ UHFFFAOYSA WSHRCZSQUIEWRF 121.0969341154367 245.0779_999.0;246.0808_65.4 2 7 1032 1032_CNP0305650 0.7218255410736493 0.4854508612153204 InChI=1S/C17H20N2OS/c1-13(11-18-2)12-19-14-7-3-5-9-16(14)21(20)17-10-6-4-8-15(17)19/h3-10,13,18H,11-12H2,1-2H3 1529.0;1629.0;1529.0 2 189.0145:[c]1[c][c]c2c([c]1)S(c([c][c])[c][N]2)=O;245.0779:[c]1[c][c]c2c([c]1)S(c([c][c])[c]N2[C][C]([C])[C])=O;246.0808:[c]1[c][c]c2c([c]1)S([c]c([c])N2[C][C]([C])[C][N])=O 300.12963426 CNP0102460 C17H20N2OS 189.0145:[C10H6NOS]+H+;245.0779:[C14H13NOS+H]+H+;246.0808:[C13H14N2OS]+ UHFFFAOYSA FIKNHGQUFVLBIM 116.3835958775577 189.0145_70.8;245.0779_999.0;246.0808_65.4 3 7 1032 1032_CNP0102460 0.6528745982823662 0.4699771844410914 InChI=1S/C18H20O4/c1-8-5-10-12(11(19)6-8)18-7-9(18)3-4-17(2)15(18)14(13(10)20)22-16(17)21/h5-6,9,13-15,19-20H,3-4,7H2,1-2H3 1392.0;1324.0 2 245.0779:c1([C])[c]c2c(c([c]1)[O])C3([C][C]3)[C][C]([C]2[O])O[C]=O;246.0808:[C]1[C][C]2[C]C23c([c][C]([C]4[C]3C1([C])C(=O)O4)[O])[c][O] 300.13615912 CNP0221820 C18H20O4 245.0779:[C14H13O4]+;246.0808:[C14H15O4-H]+ UHFFFAOYSA VZCXUHPOIGXDPZ 112.6738854036215 245.0779_999.0;246.0808_65.4 2 7 1032 1032_CNP0221820 0.6987135264710492 0.4483374462759694 InChI=1S/C18H20O4/c1-11(10-22-13(3)19)9-17(20)16-8-7-14-12(2)5-4-6-15(14)18(16)21/h4-8,11,21H,9-10H2,1-3H3 1572.0;1324.0 2 245.0779:[c]([c])c1[c][c][c]c(C([C][C][C]OC([C])=O)=O)c1[O];246.0808:[c]1[c][c]c([c])c(c1C([C][C]([C])[C]OC([C])=O)=O)[O] 300.13615912 CNP0129963 C18H20O4 245.0779:[C14H13O4]+;246.0808:[C14H15O4-H]+ UHFFFAOYSA IEAVPUOPDGFUOO 107.4859029676636 245.0779_999.0;246.0808_65.4 2 7 1032 1032_CNP0129963 0.6664298404463289 0.4378267735773149 InChI=1S/C18H20O4/c1-2-3-14-10-13(5-7-17(14)21)16-9-12(4-6-18(16)22)8-15(20)11-19/h2,4-7,9-10,15,19-22H,1,3,8,11H2 1672.0;1324.0 2 245.0779:[c]1[c]c([c][c]c1[O])-c([c][c][C][C]([C][O])[O])c([c])[O];246.0808:[c]1[c]c([C][C]([C][O])[O])[c]c(-c([c][c][c][O])[c])c1[O] 300.13615911999995 CNP0110391 C18H20O4 245.0779:[C14H14O4-H]+;246.0808:[C14H15O4-H]+ UHFFFAOYSA LHJCLTLPXXKFTJ 104.96603951392692 245.0779_999.0;246.0808_65.4 2 7 1032 1032_CNP0110391 0.6615071064179378 0.4378267735773149 InChI=1S/C18H20O4/c1-11-5-6-12-3-2-4-16(20)18(12)15(11)8-7-14-9-13(19)10-17(21)22-14/h2-6,13-14,19-20H,7-10H2,1H3 1672.0;1324.0 2 245.0779:[c]1[c][c]c([C][C][C]2[C][C]([C]C(=O)O2)[O])c([c]1)[c][O];246.0808:[c]1[c][c]c(c([c]1)[c][C][C][C]2[C][C]([C]C(=O)O2)[O])[O] 300.13615912 CNP0270343 C18H20O4 245.0779:[C14H14O4-H]+;246.0808:[C14H15O4-H]+ UHFFFAOYSA WPIRBMJVHYVQRJ 104.96603951392692 245.0779_999.0;246.0808_65.4 2 7 1032 1032_CNP0270343 0.6800181125980574 0.4378267735773149 InChI=1S/C18H20O4/c1-2-3-12-4-6-17(21)15(9-12)16-10-13(5-7-18(16)22)8-14(20)11-19/h2,4-7,9-10,14,19-22H,1,3,8,11H2 1672.0;1324.0 2 245.0779:[c]([c][c])c([c]-c1[c]c([c][c]c1[O])[C][C]([C][O])[O])[O];246.0808:[c]([c])c(c([c])-c1[c]c([c][c]c1[O])[C][C]([C][O])[O])[O] 300.13615912 CNP0374914 C18H20O4 245.0779:[C14H14O4-H]+;246.0808:[C14H15O4-H]+ UHFFFAOYSA ORPULAPYNPMMAQ 104.96603951392692 245.0779_999.0;246.0808_65.4 2 7 1032 1032_CNP0374914 0.6574055804159069 0.4369674234644817 InChI=1S/C17H20N2OS/c1-13(16(20)14-9-5-3-6-10-14)19(2)17(21)18-15-11-7-4-8-12-15/h3-13,16,20H,1-2H3,(H,18,21) 1629.0;1529.0 2 245.0779:[c]1[c][c][c]c([c]1)N=C([N][C]([C])[C]([c][c][c])[O])[S];246.0808:[c]1[c][c][c]c([c]1)N=C([N][C]([C])[C]([c][c][c])[O])[S] 300.12963426 CNP0364748 C17H20N2OS 245.0779:[C13H14N2OS-H]+;246.0808:[C13H14N2OS]+ UHFFFAOYSA AZVZKKUWPINSTE 104.76001607419312 245.0779_999.0;246.0808_65.4 2 7 1032 1032_CNP0364748 0.636868053904812 0.4315905459125093 InChI=1S/C18H20O4/c1-11-16(20)15(17(21)12(2)18(11)22-3)14(19)10-9-13-7-5-4-6-8-13/h4-8,20-21H,9-10H2,1-3H3 1672.0;1572.0 2 245.0779:[c]([c])[c][C][C]C(c1c([c]c(c([C])c1[O])O[C])[O])=O;246.0808:[c]([c])[c][C][C]C(c1c([c]c(c([C])c1[O])O[C])[O])=O 300.13615912 CNP0154784 C18H20O4 245.0779:[C14H14O4-H]+;246.0808:[C14H14O4]+ UHFFFAOYSA SGSWJLOWQDDBPP 103.47094565720954 245.0779_999.0;246.0808_65.4 2 7 1032 1032_CNP0154784 0.6504855264406956 0.4315905459125093 InChI=1S/C18H20O4/c1-11-16(20)12(2)18(22-3)15(17(11)21)14(19)10-9-13-7-5-4-6-8-13/h4-8,20-21H,9-10H2,1-3H3 1672.0;1572.0 2 245.0779:[c]([c])[c][C][C]C(c1c([c]c(c([C])c1O[C])[O])[O])=O;246.0808:[c]([c])[c][C][C]C(c1c([c]c(c([C])c1O[C])[O])[O])=O 300.13615912 CNP0174399 C18H20O4 245.0779:[C14H14O4-H]+;246.0808:[C14H14O4]+ UHFFFAOYSA HBRYKWADRULLHU 103.47094565720954 245.0779_999.0;246.0808_65.4 2 7 1032 1032_CNP0174399 0.6504992408861203 0.4315905459125093 InChI=1S/C18H20O4/c1-11-14(20-2)10-16(21-3)17-13(19)9-15(22-18(11)17)12-7-5-4-6-8-12/h4-8,10,13,15,19H,9H2,1-3H3 1672.0;1572.0 2 245.0779:[c]([c])[c][C]1[C][C](c2c([c]c([c]c2O1)O[C])O[C])[O];246.0808:[c]([c])[c][C]1[C][C](c2c([c]c([c]c2O1)O[C])O[C])[O] 300.13615912 CNP0204983 C18H20O4 245.0779:[C14H14O4-H]+;246.0808:[C14H14O4]+ UHFFFAOYSA LQSMRIYSKPIMBU 103.47094565720954 245.0779_999.0;246.0808_65.4 2 7 1032 1032_CNP0204983 0.6643278203584408 0.4315905459125093 InChI=1S/C18H20O4/c1-12-15(21-2)11-16(22-3)17(18(12)20)14(19)10-9-13-7-5-4-6-8-13/h4-8,11,20H,9-10H2,1-3H3 1672.0;1572.0 2 245.0779:[c]([c])[c][C][C]C(c1c([c]c([c]c1[O])O[C])O[C])=O;246.0808:[c]([c])[c][C][C]C(c1c([c]c([c]c1[O])O[C])O[C])=O 300.13615912 CNP0301624 C18H20O4 245.0779:[C14H14O4-H]+;246.0808:[C14H14O4]+ UHFFFAOYSA ACLIVQJKNNTVHO 103.47094565720954 245.0779_999.0;246.0808_65.4 2 7 1032 1032_CNP0301624 0.64998227440453 0.4301265855859008 InChI=1S/C18H20O4/c1-4-13(14-7-5-6-8-16(14)20)15-10-17(21-2)12(11-19)9-18(15)22-3/h4-10,13,19-20H,1,11H2,2-3H3 1684.0;1584.0 2 245.0779:[C](=[C])[C](c([c])[c][O])c1[c]c(c([c]c1O[C])[C][O])[O];246.0808:[C](=[C])[C](c([c])[c][O])c1[c]c(c([c]c1O[C])[C][O])[O] 300.13615911999995 CNP0137700 C18H20O4 245.0779:[C14H14O4-H]+;246.0808:[C14H14O4]+ UHFFFAOYSA RYSKPOCOQZHSCG 103.1199709641042 245.0779_999.0;246.0808_65.4 2 7 1032 1032_CNP0137700 0.6406195258829079 0.4301265855859008 InChI=1S/C14H16N6O2/c1-22-10-4-2-3-9(7-10)18-14-19-12(15-5-6-21)11-13(20-14)17-8-16-11/h2-4,7-8,21H,5-6H2,1H3,(H3,15,16,17,18,19,20) 1684.0;1584.0 2 245.0779:[C]([C][N]c1c2-c(n[c]n2)nc(=N[c][c][c][O])n1)[O];246.0808:[C]([C][N]c1c2-c(n[c]n2)nc(=N[c][c][c][O])n1)[O] 300.133473752 CNP0199422 C14H16N6O2 245.0779:[C10H10N6O2-H]+;246.0808:[C10H10N6O2]+ UHFFFAOYSA KUBAVPMRUTXDMX 103.1199709641042 245.0779_999.0;246.0808_65.4 2 7 1032 1032_CNP0199422 0.6400931334838674 0.4301265855859008 InChI=1S/C18H20O4/c1-5-14(12-7-6-8-13(19)9-12)15-10-17(21-3)18(22-4)11-16(15)20-2/h5-11,14,19H,1H2,2-4H3 1684.0;1584.0 2 245.0779:[C](=[C])[C]([c][c][c][O])c1[c]c(c([c]c1[O])O[C])O[C];246.0808:[C](=[C])[C]([c][c][c][O])c1[c]c(c([c]c1[O])O[C])O[C] 300.13615912 CNP0253788 C18H20O4 245.0779:[C14H14O4-H]+;246.0808:[C14H14O4]+ UHFFFAOYSA JLUJZVADYBGFMC 103.1199709641042 245.0779_999.0;246.0808_65.4 2 7 1032 1032_CNP0253788 0.6449082918234905 0.4301265855859008 InChI=1S/C18H20O4/c1-20-15-12-16(21-2)18(22-3)17(19)14(15)11-7-10-13-8-5-4-6-9-13/h4-10,12,19H,11H2,1-3H3 1684.0;1584.0 2 245.0779:[c]([c])[c][C]=[C][C]c1c([c]c(c(c1[O])O[C])O[C])[O];246.0808:[c]([c])[c][C]=[C][C]c1c([c]c(c(c1[O])O[C])O[C])[O] 300.13615912 CNP0254236 C18H20O4 245.0779:[C14H14O4-H]+;246.0808:[C14H14O4]+ UHFFFAOYSA KQKLQWMUEXIWFD 103.1199709641042 245.0779_999.0;246.0808_65.4 2 7 1032 1032_CNP0254236 0.6450187882087773 0.4301265855859008 InChI=1S/C18H20O4/c1-20-16-10-5-4-7-13(16)8-6-9-14-11-12-15(19)18(22-3)17(14)21-2/h4-8,10-12,19H,9H2,1-3H3 1684.0;1584.0 2 245.0779:[C](=[C][C]c1[c][c]c(c(c1O[C])O[C])[O])c([c])[c][O];246.0808:[C](=[C][C]c1[c][c]c(c(c1O[C])O[C])[O])c([c])[c][O] 300.13615912 CNP0294742 C18H20O4 245.0779:[C14H14O4-H]+;246.0808:[C14H14O4]+ UHFFFAOYSA NARXDKNFDGSLCT 103.1199709641042 245.0779_999.0;246.0808_65.4 2 7 1032 1032_CNP0294742 0.6465090842866371 0.4301265855859008 InChI=1S/C18H20O4/c1-20-15-12-16(21-2)18(22-3)17(19)14(15)11-7-10-13-8-5-4-6-9-13/h4-9,11-12,19H,10H2,1-3H3 1684.0;1584.0 2 245.0779:[c]([c])[c][C][C]=[C]c1c([c]c(c(c1[O])O[C])O[C])[O];246.0808:[c]([c])[c][C][C]=[C]c1c([c]c(c(c1[O])O[C])O[C])[O] 300.13615912 CNP0321658 C18H20O4 245.0779:[C14H14O4-H]+;246.0808:[C14H14O4]+ UHFFFAOYSA SHFNRUKISUMFMW 103.1199709641042 245.0779_999.0;246.0808_65.4 2 7 1032 1032_CNP0321658 0.6460317353917838 0.4301265855859008 InChI=1S/C18H20O4/c1-5-12(13-8-6-7-9-15(13)19)14-10-17(21-3)18(22-4)11-16(14)20-2/h5-12,19H,1H2,2-4H3 1684.0;1584.0 2 245.0779:[C](=[C])[C](c([c])[c][O])c1[c]c(c([c]c1[O])O[C])O[C];246.0808:[C](=[C])[C](c([c])[c][O])c1[c]c(c([c]c1[O])O[C])O[C] 300.13615912 CNP0321916 C18H20O4 245.0779:[C14H14O4-H]+;246.0808:[C14H14O4]+ UHFFFAOYSA NKFNPUQSPATHPN 103.1199709641042 245.0779_999.0;246.0808_65.4 2 7 1032 1032_CNP0321916 0.6443288173401889 0.4301265855859008 InChI=1S/C18H20O4/c1-20-14-11-16(21-2)18(17(12-14)22-3)15(19)10-9-13-7-5-4-6-8-13/h4-8,11-12H,9-10H2,1-3H3 1684.0;1584.0 2 245.0779:[c]([c])[c][C][C]C(c1c([c]c([c]c1O[C])[O])O[C])=O;246.0808:[c]([c])[c][C][C]C(c1c([c]c([c]c1O[C])[O])O[C])=O 300.13615912 CNP0324985 C18H20O4 245.0779:[C14H14O4-H]+;246.0808:[C14H14O4]+ UHFFFAOYSA ASIBRDHUNIEPQI 103.1199709641042 245.0779_999.0;246.0808_65.4 2 7 1032 1032_CNP0324985 0.6484898538160875 0.4301265855859008 InChI=1S/C18H20O4/c1-22-14-11-16(20)18(17(21)12-14)15(19)10-6-5-9-13-7-3-2-4-8-13/h2-4,7-8,11-12,20-21H,5-6,9-10H2,1H3 1684.0;1584.0 2 245.0779:[C]([C][C][c][c][c])[C]C(c1c([c]c([c]c1[O])[O])[O])=O;246.0808:[C]([C][C][c][c][c])[C]C(c1c([c]c([c]c1[O])[O])[O])=O 300.13615912 CNP0370158 C18H20O4 245.0779:[C14H14O4-H]+;246.0808:[C14H14O4]+ UHFFFAOYSA ICBQRENZQVXEPH 103.1199709641042 245.0779_999.0;246.0808_65.4 2 7 1032 1032_CNP0370158 0.6530174774679569 0.4257782984542952 InChI=1S/C18H20O4/c1-9-8-21-18-15(9)11(3)16-10(2)14(22-12(4)19)7-6-13(16)17(18)20-5/h6-8,10,14H,1-5H3 1703.0;1703.0 2 245.0779:[C]1=[C]c2c([C][C]1OC([C])=O)c([C])[c]c(c2O[C])o;246.0808:[C]1=[C]c2c([C][C]1OC([C])=O)c([C])[c]c(c2O[C])o 300.13615912 CNP0286075 C18H20O4 245.0779:[C14H13O4]+;246.0808:[C14H13O4]+H+ UHFFFAOYSA ZRFLKTSHIISUTA 102.07749821821712 245.0779_999.0;246.0808_65.4 2 7 1032 1032_CNP0286075 0.6789630140664165 0.4106690505292314 InChI=1S/C13H20N2O6/c1-4(14)12(19)15-10-5(2)21-13(20)8-6(16)3-7(17)11(18)9(8)10/h4-5,7,9-11,16-18H,3,14H2,1-2H3,(H,15,19) 1244.0 2 245.0779:[C]1([C])[C]([C](C(=[C][O])C(=O)O1)[C]([C][O])[O])N=[C][O] 300.13213635999995 CNP0285092 C13H20N2O6 245.0779:[C10H12NO6+2H]+H+ UHFFFAOYSA PQVQBAAWCOTEBG 98.4551571225146 245.0779_999.0 1 7 1032 1032_CNP0285092 0.650692763308531 0.4024415649168997 InChI=1S/C18H20O4/c1-9-11-5-6-13-12(7-8-14(19)18(13)22-4)15(11)17(21-3)10(2)16(9)20/h7-8,19-20H,5-6H2,1-4H3 1920.0;1920.0 2 245.0779:[c]1[c]c([c]c(c1[O])O[C])-c([c]c([C])[c][O])[c]O[C];246.0808:[c]1[c]c([c]c(c1[O])O[C])-c([c]c([C])[c][O])[c]O[C] 300.13615912 CNP0110444 C18H20O4 245.0779:[C14H13O4]+;246.0808:[C14H13O4]+H+ UHFFFAOYSA OEGNRAQRMQPIAM 96.4826724961678 245.0779_999.0;246.0808_65.4 2 7 1032 1032_CNP0110444 0.6439136826013357 0.4024415649168997 InChI=1S/C18H20O4/c1-10-16(20)14-8-9-15(12-4-6-13(19)7-5-12)22-18(14)11(2)17(10)21-3/h4-7,15,19-20H,8-9H2,1-3H3 1920.0;1920.0 2 245.0779:[c]1[c]c([c][c]c1[O])[C]Oc(c([C])[c]O[C])[c][c][O];246.0808:[c]([c][c][C]Oc1c([C])c(c([C])c([c]1)[O])O[C])[c][O] 300.13615912 CNP0273877 C18H20O4 245.0779:[C14H13O4]+;246.0808:[C14H14O4]+ UHFFFAOYSA YJISGTCXJZYPLU 96.4826724961678 245.0779_999.0;246.0808_65.4 2 7 1032 1032_CNP0273877 0.6481943957430863 0.4024415649168997 InChI=1S/C18H20O4/c1-11-16(20-2)10-17(21-3)14-8-9-15(22-18(11)14)12-4-6-13(19)7-5-12/h4-7,10,15,19H,8-9H2,1-3H3 1920.0;1920.0 2 245.0779:[c]1[c]c([c][c]c1[O])[C]O[c][c]c([c][c]O[C])O[C];246.0808:[c]([c][c][C]Oc1c([C])c([c]c([c]1)O[C])O[C])[c][O] 300.13615912 CNP0274715 C18H20O4 245.0779:[C14H13O4]+;246.0808:[C14H14O4]+ UHFFFAOYSA QLOCJYGIPSLTMH 96.4826724961678 245.0779_999.0;246.0808_65.4 2 7 1032 1032_CNP0274715 0.6489333491327239 0.398591238281006 InChI=1S/C19H16N4/c1-2-6-14-11-23(10-9-13(14)5-1)19-18-17(20-12-21-19)15-7-3-4-8-16(15)22-18/h1-8,12,22H,9-11H2 1977.0;1877.0 2 245.0779:[c]1[c][c]c2c([c]1)nc3c2n[c]nc3[N][C]c([c][c])[c];246.0808:[c]1[c][c]c2c([c]1)nc3c2n[c]nc3[N][C]c([c][c])[c] 300.137496512 CNP0222239 C19H16N4 245.0779:[C15H10N4-H]+;246.0808:[C15H10N4]+ UHFFFAOYSA LSBGYWOQKNFBPD 95.55958244732824 245.0779_999.0;246.0808_65.4 2 7 1032 1032_CNP0222239 0.6260363632269437 0.3945446145367355 InChI=1S/C18H20O4/c1-19-13-7-8-14-11(9-13)5-6-12-10-15(20-2)17(21-3)18(22-4)16(12)14/h7-10H,5-6H2,1-4H3 2020.0;1920.0 2 245.0779:[c]([c][c]O[C])[c]-c1[c][c]c(c(c1O[C])O[C])O[C];246.0808:[c]([c][c]O[C])[c]-c1[c][c]c(c(c1O[C])O[C])O[C] 300.13615912 CNP0203428 C18H20O4 245.0779:[C14H14O4-H]+;246.0808:[C14H14O4]+ UHFFFAOYSA RNOWMIWJGKYBRI 94.58943148015793 245.0779_999.0;246.0808_65.4 2 7 1032 1032_CNP0203428 0.6395234459685302 0.3945446145367355 InChI=1S/C18H20O4/c1-19-13-6-4-12(5-7-13)16-9-8-15-17(21-3)10-14(20-2)11-18(15)22-16/h4-7,10-11,16H,8-9H2,1-3H3 2020.0;1920.0 2 245.0779:[c]([c][c][C]Oc1[c]c([c]c([c]1)O[C])O[C])[c]O[C];246.0808:[c]([c][c][C]Oc1[c]c([c]c([c]1)O[C])O[C])[c]O[C] 300.13615912 CNP0388613 C18H20O4 245.0779:[C14H14O4-H]+;246.0808:[C14H14O4]+ UHFFFAOYSA NODOVAFZWHOGIU 94.58943148015793 245.0779_999.0;246.0808_65.4 2 7 1032 1032_CNP0388613 0.6457044992176817 0.3934380656524535 InChI=1S/C18H20O4/c1-12-17(13-4-8-15(19-2)9-5-13)22-18(21-12)14-6-10-16(20-3)11-7-14/h4-12,17-18H,1-3H3 2032.0;1932.0 2 245.0779:[c]([c][c][C]O[C](c1[c][c]c([c][c]1)O[C])[O])[c]O[C];246.0808:[c]([c][c][C]O[C](c1[c][c]c([c][c]1)O[C])[O])[c]O[C] 300.13615912 CNP0394459 C18H20O4 245.0779:[C14H14O4-H]+;246.0808:[C14H14O4]+ UHFFFAOYSA LYZZEJQTEOAYRE 94.32414378894931 245.0779_999.0;246.0808_65.4 2 7 1032 1032_CNP0394459 0.6402157182964616 0.3856094779856847 InChI=1S/C18H20O4/c1-19-13-7-12-6-5-11-8-15(20-2)16(21-3)10-14(11)18(12)17(9-13)22-4/h7-10H,5-6H2,1-4H3 2120.0;2020.0 2 245.0779:[c]1[c]c(c([c]c1-[c]c([c][c]O[C])O[C])O[C])O[C];246.0808:[c]1[c]c(c([c]c1-[c]c([c][c]O[C])O[C])O[C])O[C] 300.13615912 CNP0269752 C18H20O4 245.0779:[C14H15O4-2H]+;246.0808:[C14H15O4-H]+ UHFFFAOYSA IQOUQPBWTJSPDL 92.44729227606854 245.0779_999.0;246.0808_65.4 2 7 1032 1032_CNP0269752 0.6363094858251188 0.3683710816328825 InChI=1S/C18H20O4/c1-12-2-4-13(5-3-12)6-8-15(18(22)11-19)14-7-9-16(20)17(21)10-14/h2-10,15,18-22H,11H2,1H3 2648.0;1324.0 2 245.0779:[c]([c])c([c])[C]=[C][C]([c][c][c]c([c][O])[O])[C]([C][O])[O];246.0808:[C](=[C]c([c])[c])[C](c1[c][c]c(c([c]1)[O])[O])[C]([C][O])[O] 300.13615911999995 CNP0242168 C18H20O4 245.0779:[C14H15O4-2H]+;246.0808:[C14H15O4-H]+ UHFFFAOYSA PUDJVOUPUJHFDP 88.31450209071585 245.0779_999.0;246.0808_65.4 2 7 1032 1032_CNP0242168 0.6195612716648576 0.3259362068514492 InChI=1S/C14H16N6O2/c1-21-9-4-3-8(10(5-9)22-2)6-16-12-11-13(18-7-17-11)20-14(15)19-12/h3-5,7H,6H2,1-2H3,(H4,15,16,17,18,19,20) 2034.0 2 245.0779:[c]([C][N]c1[c]-c([n])nc(=[N])n1)c([c][c]O[C])O[C] 300.13347375200004 CNP0200096 C14H16N6O2 245.0779:[C11H13N5O2-2H]+ UHFFFAOYSA JIEINQPPXGNNJJ 78.14102478899046 245.0779_999.0 1 7 1032 1032_CNP0200096 0.5941086535168072 0.2930783029239462 InChI=1S/C14H16N6O2/c1-22-10-4-2-9(3-5-10)18-13-11-12(17-8-16-11)19-14(20-13)15-6-7-21/h2-5,8,21H,6-7H2,1H3,(H3,15,16,17,18,19,20) 2550.0 2 245.0779:[c]([c][c][N]c1c([c]nc(=N[C][C][O])n1)[n])[c]O[C] 300.133473752 CNP0414835 C14H16N6O2 245.0779:[C11H12N5O2-H]+ UHFFFAOYSA JEBIUZWCBIYLBG 70.26356217102644 245.0779_999.0 1 7 1032 1032_CNP0414835 0.5776114650626051 0.2878273055562118 InChI=1S/C14H16N6O2/c1-22-10-4-2-9(3-5-10)18-14-19-12(15-6-7-21)11-13(20-14)17-8-16-11/h2-5,8,21H,6-7H2,1H3,(H3,15,16,17,18,19,20) 2650.0 2 245.0779:[c]([c][c][N]c1nc(c(-[c]n1)[n])[N][C][C][O])[c]O[C] 300.133473752 CNP0396469 C14H16N6O2 245.0779:[C11H13N5O2-2H]+ UHFFFAOYSA WWUQHFBJOHWYLK 69.00467068596333 245.0779_999.0 1 7 1032 1032_CNP0396469 0.5745452519839904 0.062255970279106 InChI=1S/C18H20O4/c1-19-14-7-4-12-5-8-15(22-17(12)11-14)13-6-9-16(20-2)18(10-13)21-3/h4,6-7,9-11,15H,5,8H2,1-3H3 2284.0 2 246.0808:c([c])([c]c(c([c])O[C])O[C])[C]O[c][c]c([c])O[C] 300.13615912 CNP0126448 C18H20O4 246.0808:[C14H15O4-H]+ UHFFFAOYSA MZTMCSKWSQDRAX 14.92545232650224 246.0808_65.4 1 7 1032 1032_CNP0126448 0.4979261587289077 0.0580760033957333 InChI=1S/C19H16N4/c1-3-9-16(10-4-1)22(17-11-5-2-6-12-17)15-23-19-14-8-7-13-18(19)20-21-23/h1-14H,15H2 2648.0 2 246.0808:[c]1[c][c]c2c([c]1)n([C]N(c([c][c])[c][c])[c][c][c])nn2 300.137496512 CNP0355104 C19H16N4 246.0808:[C15H12N4-2H]+ UHFFFAOYSA JHTBDSXEVYRGNP 13.92333323391658 246.0808_65.4 1 7 1032 1032_CNP0355104 0.459541062566091 0.0 InChI=1S/C13H22N2O6/c16-10(14-8-12(18)19)6-4-2-1-3-5-7-11(17)15-9-13(20)21/h1-9H2,(H,14,16)(H,15,17)(H,18,19)(H,20,21)/p-2 2 300.13323351981995 CNP0043227 C13H20N2O6-2 UHFFFAOYSA BTNOMERAILJNMK 0.0 0 7 1032 1032_CNP0043227 0.43518222033243215 0.0 InChI=1S/C18H20O4/c1-19-15-9-7-13(8-10-15)5-6-14-11-16(20-2)18(22-4)17(12-14)21-3/h5-12H,1-4H3 2 300.13615912 CNP0130981 C18H20O4 UHFFFAOYSA GGFQQRXTLIJXNY 0.0 0 7 1032 1032_CNP0130981 0.44404706414830925 0.0 InChI=1S/C18H20O4/c1-12(11-19)3-8-16-17(21)9-14(10-18(16)22-2)13-4-6-15(20)7-5-13/h3-7,9-10,19-21H,8,11H2,1-2H3 2 300.13615911999995 CNP0168748 C18H20O4 UHFFFAOYSA FUZKQBSTUDDVLG 0.0 0 7 1032 1032_CNP0168748 0.4677300890414537 0.0 InChI=1S/C18H20O4/c1-19-15-9-14(10-16(12-15)20-2)6-5-13-7-8-17(21-3)18(11-13)22-4/h5-12H,1-4H3 2 300.13615912 CNP0220143 C18H20O4 UHFFFAOYSA PTVAOGIYBMTHSN 0.0 0 7 1032 1032_CNP0220143 0.44404706414830925 0.0 InChI=1S/C18H20O4/c19-12-15(18(22)14-6-10-17(21)11-7-14)3-1-2-13-4-8-16(20)9-5-13/h1-2,4-11,15,18-22H,3,12H2 2 300.13615912 CNP0221914 C18H20O4 UHFFFAOYSA HPWAVLBKHKUIQJ 0.0 0 7 1032 1032_CNP0221914 0.45635229753938594 0.0 InChI=1S/C18H20O4/c19-16-17(20)14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-18(21)22/h17,19-20H,3,5,7,9,11,13,15-16H2,(H,21,22) 2 300.13615911999995 CNP0253517 C18H20O4 UHFFFAOYSA HDRUWFRNPPKRDB 0.0 0 7 1032 1032_CNP0253517 0.43705314711726306 0.0 InChI=1S/C18H20O4/c1-19-15-7-13(8-16(11-15)20-2)5-6-14-9-17(21-3)12-18(10-14)22-4/h5-12H,1-4H3 2 300.13615912 CNP0275628 C18H20O4 UHFFFAOYSA PVCLRSRSMZBWMF 0.0 0 7 1032 1032_CNP0275628 0.4434000326941444 0.0 InChI=1S/C18H20O4/c1-17(19)21-15-13-11-9-7-5-3-4-6-8-10-12-14-16-22-18(2)20/h3,5,7,9,12,14H,11,13,15-16H2,1-2H3 2 300.13615912 CNP0320389 C18H20O4 UHFFFAOYSA QHXFTVWYKDZXPJ 0.0 0 7 1032 1032_CNP0320389 0.4451839921786373 0.0 InChI=1S/C18H20O4/c1-19-15-8-7-14(18(12-15)22-4)6-5-13-9-16(20-2)11-17(10-13)21-3/h5-12H,1-4H3 2 300.13615912 CNP0325469 C18H20O4 UHFFFAOYSA JDBCWSHYEQUBLW 0.0 0 7 1032 1032_CNP0325469 0.44393862884219415 0.0 InChI=1S/C18H20O4/c19-9-1-2-12-3-8-17-15(10-12)16(11-20)18(22-17)13-4-6-14(21)7-5-13/h3-8,10,16,18-21H,1-2,9,11H2 2 300.13615911999995 CNP0351639 C18H20O4 UHFFFAOYSA CHTIIECQJLRFQJ 0.0 0 7 1032 1032_CNP0351639 0.4683515213588341 0.0 InChI=1S/C18H20O4/c19-10-17-14(9-12-1-5-15(20)6-2-12)11-22-18(17)13-3-7-16(21)8-4-13/h1-8,14,17-21H,9-11H2 2 300.13615911999995 CNP0371207 C18H20O4 UHFFFAOYSA VTBUYLULHBDANC 0.0 0 7 1032 1032_CNP0371207 0.4740971970802099 0.0 InChI=1S/C18H20O4/c1-20-15-9-17(21-2)16-8-13(11-22-18(16)10-15)7-12-3-5-14(19)6-4-12/h3-6,9-10,13,19H,7-8,11H2,1-2H3 2 300.13615912 CNP0419921 C18H20O4 UHFFFAOYSA TXKVBZXCDLEHMT 0.0 0 7 1032 1032_CNP0419921 0.4672785114136879 1.0 InChI=1S/C20H30O7/c1-6-10(2)18(23)27-17-16-14(13(5)19(24)26-16)8-7-11(3)20(17,25)15(22)9-12(4)21/h6,11-14,16-17,21,25H,7-9H2,1-5H3 1044.0;1244.0;808.0;348.0 2 169.0472:[C]([C])=C([C])C(=O)O[C][C]([C]=O)[O];171.032:[C]([C])([C]C([C]([C]O[C]=O)[O])=O)[O];267.1204:[C]1[C][C]C(C([C][C]([C])[O])=O)([C][C]2[C]1[C]([C])C(=O)O2)[O];327.1436:[C]1[C][C]([C])C(C([C][C]([C])[O])=O)([C]([C]2[C]1[C]([C])C(=O)O2)O[C]=O)[O] 382.1991533 CNP0321985 C20H30O7 169.0472:[C8H9O4]+;171.032:[C7H9O5-2H]+;267.1204:[C14H20O5-H]+;327.1436:[C16H23O7]+ UHFFFAOYSA BBAISYCWVQINOR 314.4201839884456 169.0472_378.2;171.032_342.5;267.1204_999.0;327.1436_927.6 4 9 1077 1077_CNP0321985 0.9994687866727672 0.9604443655209696 InChI=1S/C19H30N2O4S/c1-18(2,3)11-14(22)20-17-16(13-7-6-10-26-13)21(15(23)12-25-5)9-8-19(17,4)24/h6-7,10,16-17,24H,8-9,11-12H2,1-5H3,(H,20,22) 1201.0;1213.0;653.0;448.0 2 169.0472:[c]1[c][c]sc1[C][C]N=C([C])[O];171.032:[c]1[c][c]sc1[C][N]C([C][O])=O;267.1204:[c]1[c][c]sc1[C][C]([C]([C])[O])N=C([C]C([C])([C])[C])[O];327.1436:[c]1[c][c]sc1[C]2[C](C([C])([C][C]N2C([C]O[C])=O)[O])N=C([C])[O] 382.19262844 CNP0016176 C19H30N2O4S 169.0472:[C8H8NOS+2H]+H+;171.032:[C7H6NO2S+2H]+H+;267.1204:[C14H21NO2S]+;327.1436:[C15H21N2O4S+H]+H+ UHFFFAOYSA HJBJXRFJPBBBIU 301.9830941177692 169.0472_378.2;171.032_342.5;267.1204_999.0;327.1436_927.6 4 9 1077 1077_CNP0016176 0.972557424145268 0.9563409503033802 InChI=1S/C20H30O7/c1-5-10(2)17(23)26-14-7-15(22)19(4)8-12-13(6-11(3)16(14)19)27-18(24)20(12,25)9-21/h5,11-16,21-22,25H,6-9H2,1-4H3 1492.0;1244.0;808.0;348.0 2 95.0873:[C]([C])([C])[C][C]([C])[C];169.0472:[C][C][C]1[C]([C])C([C][O])(C(=O)O1)[O];267.1204:[C]1[C][C]2[C]([C]C3([C])[C]([C][C][C]13)[O])C([C][O])(C(=O)O2)[O];327.1436:[C]1([C])[C][C]2[C]([C]C3([C])[C]([C][C]([C]13)O[C]=O)[O])C([C][O])(C(=O)O2)[O] 382.1991533 CNP0272500 C20H30O7 95.0873:[C7H12-H]+;169.0472:[C8H11O4-2H]+;267.1204:[C14H20O5-H]+;327.1436:[C16H23O7]+ UHFFFAOYSA GNFIFVXADUGFIS 300.6928975500737 95.0873_314.0;169.0472_378.2;267.1204_999.0;327.1436_927.6 4 9 1077 1077_CNP0272500 0.9712381643458918 0.9560834321223912 InChI=1S/C20H30O7/c1-4-12(2)20(26)13(3)5-6-14(21)7-15(22)8-16(23)9-18-10-17(24)11-19(25)27-18/h4-6,10-11,13-16,20-24,26H,7-9H2,1-3H3 708.0;348.0;1256.0;348.0 2 95.0873:[C]([C])=C([C])[C][C][C];169.0472:[C]([C])([C]c1[c]c([c]c(=O)o1)[O])[O];267.1204:[C](=[C][C][C])[C]([C][C]([C][C]([C]c([c]c([c])[O])o)[O])[O])[O];327.1436:[C](=[C][C]([C])[C][O])[C]([C][C]([C][C]([C]c1[c]c([c]c(=O)o1)[O])[O])[O])[O] 382.1991533 CNP0404657 C20H30O7 95.0873:[C7H11]+;169.0472:[C8H9O4]+;267.1204:[C14H21O5-2H]+;327.1436:[C16H23O7]+ UHFFFAOYSA NMHPSMFSNBAYRZ 300.6119286362268 95.0873_314.0;169.0472_378.2;267.1204_999.0;327.1436_927.6 4 9 1077 1077_CNP0404657 1.0 0.929484643088362 InChI=1S/C19H30N2O4S/c1-4-5-6-9-16(23)21-11-10-19(2,24)18(20-15(22)13-25-3)17(21)14-8-7-12-26-14/h7-8,12,17-18,24H,4-6,9-11,13H2,1-3H3,(H,20,22) 1201.0;1877.0;753.0;448.0 2 169.0472:[c]1[c][c]sc1[C][N]C([C][C])=O;171.032:C([C]O[C])(=N[C][C][c]s[c])[O];267.1204:[C]([C])[C]C(N1[C][C]C([C])([C][C]1c2[c][c][c]s2)[O])=O;327.1436:[c]1[c][c]sc1[C]2[C](C([C])([C][C]N2C([C])=O)[O])N=C([C]O[C])[O] 382.19262844 CNP0229109 C19H30N2O4S 169.0472:[C8H8NOS+2H]+H+;171.032:[C7H9NO2S]+;267.1204:[C14H19NO2S+H]+H+;327.1436:[C15H21N2O4S+H]+H+ UHFFFAOYSA NIGIYQJEEFJFGW 292.2487324942775 169.0472_378.2;171.032_342.5;267.1204_999.0;327.1436_927.6 4 9 1077 1077_CNP0229109 0.9537497023040705 0.9263276696071296 InChI=1S/C19H30N2O4S/c1-18(2,3)11-15(23)21-9-8-19(4,24)17(20-14(22)12-25-5)16(21)13-7-6-10-26-13/h6-7,10,16-17,24H,8-9,11-12H2,1-5H3,(H,20,22) 1244.0;1877.0;765.0;448.0 2 169.0472:[c]1[c][c]sc1[C]N([C][C])[C]=O;171.032:C([C]O[C])(=N[C][C][c]s[c])[O];267.1204:[c]1[c][c]sc1[C]2[C](C([C])([C][C][N]2)[O])N=[C][C]O[C];327.1436:[c]1[c][c]sc1[C]2[C](C([C])([C][C]N2C([C])=O)[O])N=C([C]O[C])[O] 382.19262844 CNP0005968 C19H30N2O4S 169.0472:[C8H8NOS+2H]+H+;171.032:[C7H9NO2S]+;267.1204:[C13H17N2O2S+H]+H+;327.1436:[C15H21N2O4S+H]+H+ UHFFFAOYSA ATWUVRKQIVDTGS 291.25611631146177 169.0472_378.2;171.032_342.5;267.1204_999.0;327.1436_927.6 4 9 1077 1077_CNP0005968 0.9512882323846689 0.9148590205108472 InChI=1S/C20H30O7/c1-10(2)9-13(21)26-18-17-14(12(4)19(24)27-17)16(23)15(22)11(3)7-6-8-20(18,5)25/h10-11,14,16-18,23,25H,4,6-9H2,1-3,5H3 1156.0;1056.0;708.0;448.0 2 95.0873:[C]([C][C][C][C])[C][C];169.0472:C1(=[C])[C][C]([C]([C]([C])[O])[O])OC1=O;267.1204:[C]1[C][C]C([C])([C][C]2[C](C(=[C])C(=O)O2)[C](C([C]1)=O)[O])[O];327.1436:[C]1[C][C]C([C])([C]([C]2[C](C(=[C])C(=O)O2)[C](C([C]1[C])=O)[O])O[C]=O)[O] 382.1991533 CNP0240128 C20H30O7 95.0873:[C7H12-H]+;169.0472:[C8H9O4]+;267.1204:[C14H18O5]+H+;327.1436:[C16H21O7+H]+H+ UHFFFAOYSA YDDBYAHYJZNEBN 287.6501415525097 95.0873_314.0;169.0472_378.2;267.1204_999.0;327.1436_927.6 4 9 1077 1077_CNP0240128 0.9456428289305564 0.9148590205108472 InChI=1S/C20H30O7/c1-6-10(2)18(23)27-17-16-13(12(4)19(24)26-16)15(22)14(21)11(3)8-7-9-20(17,5)25/h10-11,13,15-17,22,25H,4,6-9H2,1-3,5H3 1156.0;1056.0;708.0;448.0 2 95.0873:[C]([C][C][C][C])[C][C];169.0472:C1(=[C])[C][C]([C]([C]([C])[O])[O])OC1=O;267.1204:[C]1[C][C]C([C])([C][C]2[C](C(=[C])C(=O)O2)[C](C([C]1)=O)[O])[O];327.1436:[C]1[C][C]C([C])([C]([C]2[C](C(=[C])C(=O)O2)[C](C([C]1[C])=O)[O])O[C]=O)[O] 382.1991533 CNP0339940 C20H30O7 95.0873:[C7H12-H]+;169.0472:[C8H9O4]+;267.1204:[C14H18O5]+H+;327.1436:[C16H21O7+H]+H+ UHFFFAOYSA RKMHJTVICKKOSQ 287.6501415525097 95.0873_314.0;169.0472_378.2;267.1204_999.0;327.1436_927.6 4 9 1077 1077_CNP0339940 0.9456428289305564 0.9084358803420798 InChI=1S/C20H30O7/c1-5-11(2)10-25-15-7-19(4)16(22)8-20(24,27-19)13(9-21)6-14-17(15)12(3)18(23)26-14/h6,11,14-17,21-22,24H,3,5,7-10H2,1-2,4H3 1244.0;1504.0;908.0;448.0 2 169.0472:C(=[C])([C][O])C1([C][C]([C]([C])O1)[O])[O];171.032:C(=[C][C]O[C]=O)([C][O])C([C])([O])[O];267.1204:C1(=[C])[C]2[C]([C]=[C]C3([C][C](C([C])([C][C]2)O3)[O])[O])OC1=O;327.1436:C1(=[C])[C]2[C]([C]=C([C][O])C3([C][C](C([C])([C][C]2O[C])O3)[O])[O])OC1=O 382.1991533 CNP0241128 C20H30O7 169.0472:[C8H11O4-2H]+;171.032:[C7H8O5-H]+;267.1204:[C14H16O5+2H]+H+;327.1436:[C16H21O7+H]+H+ UHFFFAOYSA SBKQBDOWPVWTFN 285.6305766388623 169.0472_378.2;171.032_342.5;267.1204_999.0;327.1436_927.6 4 9 1077 1077_CNP0241128 0.9579837528100424 0.908207874342642 InChI=1S/C20H30O7/c1-5-10(2)17(23)26-14-7-15(22)19(4)8-12-13(6-11(3)16(14)19)27-18(24)20(12,25)9-21/h10-14,16,21,25H,5-9H2,1-4H3 1492.0;1244.0;708.0;448.0 2 95.0873:[C]([C])([C])[C][C]([C])[C];169.0472:[C][C][C]1[C]([C])C([C][O])(C(=O)O1)[O];267.1204:[C]1[C][C]2[C]([C]C3([C])C([C][C][C]13)=O)C([C][O])(C(=O)O2)[O];327.1436:[C]1([C])[C][C]2[C]([C]C3([C])C([C][C]([C]13)O[C]=O)=O)C([C][O])(C(=O)O2)[O] 382.1991533 CNP0295022 C20H30O7 95.0873:[C7H12-H]+;169.0472:[C8H11O4-2H]+;267.1204:[C14H18O5]+H+;327.1436:[C16H21O7+H]+H+ UHFFFAOYSA SMAJXKLVHWNBRU 285.5588869505686 95.0873_314.0;169.0472_378.2;267.1204_999.0;327.1436_927.6 4 9 1077 1077_CNP0295022 0.9319070323322474 0.9080503955340204 InChI=1S/C20H30O7/c1-4-5-6-7-8-9-12-13(11-21)16-20(24,10-14(22)19(2,3)27-16)17-15(12)25-18(23)26-17/h8-9,14-17,21-22,24H,4-7,10-11H2,1-3H3 1308.0;1144.0;1504.0;1068.0;448.0 2 95.0873:[C]([C])[C][C][C]=[C][C];169.0472:[C](=[C])C(=[C][C][O])[C]1[C]OC(=O)O1;171.032:[C]([C]C([C])([C]1[C]OC(=O)O1)[O])[O];267.1204:[C](=[C])C1=C([C][O])[C]2C([C][C](C([C])([C])O2)[O])([C]([C]1)[O])[O];327.1436:[C]([C])=[C]C1=C([C][O])[C]2C([C][C](C([C])([C])O2)[O])([C]3[C]1OC(=O)O3)[O] 382.1991532999999 CNP0306794 C20H30O7 95.0873:[C7H10]+H+;169.0472:[C8H7O4+H]+H+;171.032:[C7H8O5-H]+;267.1204:[C14H19O5]+;327.1436:[C16H21O7+H]+H+ UHFFFAOYSA IMQYAWIJNZPDJB 285.50937243458753 95.0873_314.0;169.0472_378.2;171.032_342.5;267.1204_999.0;327.1436_927.6 5 9 1077 1077_CNP0306794 0.9577934335392331 0.8968080306808965 InChI=1S/C20H30O7/c1-10(2)8-13(21)26-12-9-19(5,24)20(25)7-6-18(4,23)16(20)15-14(12)11(3)17(22)27-15/h6-7,10-12,14-16,23-25H,8-9H2,1-5H3 1044.0;708.0;448.0 2 169.0472:[C]1([C])[C]([C]OC([C])=O)[C]OC1=O;267.1204:[C]1=[C]C([C])([C]2[C]3[C]([C]C(=O)O3)[C][C]C([C])(C12[O])[O])[O];327.1436:[C]1=[C]C([C])([C]2[C]3[C]([C]([C])C(=O)O3)[C]([C]C([C])(C12[O])[O])O[C]=O)[O] 382.1991533 CNP0103200 C20H30O7 169.0472:[C8H9O4]+;267.1204:[C14H18O5]+H+;327.1436:[C16H21O7+H]+H+ UHFFFAOYSA QDEBNXLKVXHODZ 281.97454600900306 169.0472_378.2;267.1204_999.0;327.1436_927.6 3 9 1077 1077_CNP0103200 0.9389305141503371 0.8968080306808965 InChI=1S/C20H30O7/c1-6-8(2)18(24)26-11-7-12(21)20(5)14(11)10(4)15(22)16-13(17(20)23)9(3)19(25)27-16/h8,10-17,21-23H,3,6-7H2,1-2,4-5H3 1044.0;708.0;448.0 2 169.0472:C1(=[C])[C]([C]([C]([C])[O])OC1=O)[C][O];267.1204:C1(=[C])[C]2[C]([C]([C][C]3[C][C][C](C3([C])[C]2[O])[O])[O])OC1=O;327.1436:C1(=[C])[C]2[C]([C]([C]([C])[C]3[C]([C][C](C3([C])[C]2[O])[O])O[C]=O)[O])OC1=O 382.1991533 CNP0243482 C20H30O7 169.0472:[C8H9O4]+;267.1204:[C14H18O5]+H+;327.1436:[C16H21O7+H]+H+ UHFFFAOYSA ZJFAILWSPOXDEU 281.97454600900306 169.0472_378.2;267.1204_999.0;327.1436_927.6 3 9 1077 1077_CNP0243482 0.9334219712836961 0.8968080306808965 InChI=1S/C20H30O7/c1-6-10(2)16(21)26-12-9-19(5,24)20(25)8-7-18(4,23)15(20)14-13(12)11(3)17(22)27-14/h7-8,10-15,23-25H,6,9H2,1-5H3 1044.0;708.0;448.0 2 169.0472:[C]1([C])[C]([C]([C])O[C]=O)[C]OC1=O;267.1204:[C]1=[C]C([C])([C]2[C]3[C]([C]C(=O)O3)[C][C]C([C])(C12[O])[O])[O];327.1436:[C]1=[C]C([C])([C]2[C]3[C]([C]([C])C(=O)O3)[C]([C]C([C])(C12[O])[O])O[C]=O)[O] 382.1991533 CNP0285635 C20H30O7 169.0472:[C8H9O4]+;267.1204:[C14H18O5]+H+;327.1436:[C16H21O7+H]+H+ UHFFFAOYSA OPGJIRGRIDHFPI 281.97454600900306 169.0472_378.2;267.1204_999.0;327.1436_927.6 3 9 1077 1077_CNP0285635 0.9389305141503371 0.8968080306808965 InChI=1S/C20H30O7/c1-8(2)6-13(22)26-11-7-12(21)20(5)15(11)10(4)16(23)17-14(18(20)24)9(3)19(25)27-17/h8,10-12,14-18,21,23-24H,3,6-7H2,1-2,4-5H3 1044.0;708.0;448.0 2 169.0472:C1(=[C])[C]([C]([C]([C])[O])OC1=O)[C][O];267.1204:C1(=[C])[C]2[C]([C]([C][C]3[C][C][C](C3([C])[C]2[O])[O])[O])OC1=O;327.1436:C1(=[C])[C]2[C]([C]([C]([C])[C]3[C]([C][C](C3([C])[C]2[O])[O])O[C]=O)[O])OC1=O 382.1991533 CNP0287447 C20H30O7 169.0472:[C8H9O4]+;267.1204:[C14H18O5]+H+;327.1436:[C16H21O7+H]+H+ UHFFFAOYSA OKSQNWDMNROCEX 281.97454600900306 169.0472_378.2;267.1204_999.0;327.1436_927.6 3 9 1077 1077_CNP0287447 0.9334219712836961 0.8941972929404712 InChI=1S/C20H30O7/c1-6-10(2)17(22)26-14-8-19(5)15(21)9-20(24,27-19)11(3)7-13-16(14)12(4)18(23)25-13/h10-11,13-16,21,24H,4,6-9H2,1-3,5H3 1144.0;708.0;448.0 2 169.0472:C1(=[C])[C]([C]([C])OC1=O)[C]O[C]=O;267.1204:[C]1[C][C]2[C](C(=[C])C(=O)O2)[C][C]C3([C])[C]([C]C1([O])O3)[O];327.1436:[C]1([C])[C][C]2[C](C(=[C])C(=O)O2)[C]([C]C3([C])[C]([C]C1([O])O3)[O])O[C]=O 382.1991533 CNP0236123 C20H30O7 169.0472:[C8H7O4+H]+H+;267.1204:[C14H18O5]+H+;327.1436:[C16H21O7+H]+H+ UHFFFAOYSA CSYYHGVTSAUQEW 281.15367736831297 169.0472_378.2;267.1204_999.0;327.1436_927.6 3 9 1077 1077_CNP0236123 0.9311149312739345 0.8889617665248145 InChI=1S/C20H30O7/c1-5-10(2)16(22)25-14-8-18(4,24)20-7-12-13(6-11(3)15(14)20)26-17(23)19(12,9-21)27-20/h10-15,21,24H,5-9H2,1-4H3 1392.0;708.0;448.0 2 169.0472:[C]1([C])[C]C([C][O])(C(=O)O1)O[C][C];267.1204:[C]1[C][C]2[C]3[C]C4([C]1[C][C]C4([C])[O])OC3([C][O])C(=O)O2;327.1436:[C]1([C])[C][C]2[C]3[C]C4([C]1[C]([C]C4([C])[O])O[C]=O)OC3([C][O])C(=O)O2 382.1991533 CNP0157813 C20H30O7 169.0472:[C8H9O4]+;267.1204:[C14H18O5]+H+;327.1436:[C16H21O7+H]+H+ UHFFFAOYSA AXGKPQRDFHOGSC 279.5075221894258 169.0472_378.2;267.1204_999.0;327.1436_927.6 3 9 1077 1077_CNP0157813 0.9191727857597094 0.8821078041029478 InChI=1S/C20H30O7/c1-10(2)5-14(22)26-12-7-19(8-21)13(6-11(12)3)27-17-15(23)16(24)18(19,4)20(17)9-25-20/h6,10,12-13,15-17,21,23-24H,5,7-9H2,1-4H3 1856.0;708.0;448.0 2 169.0472:[C]1([C]([C](C2([C]O2)[C]1[C])O[C])[O])[O];267.1204:[C]1=[C][C]2C([C][C]1)([C][O])C3([C])[C]([C]([C](C43[C]O4)O2)[O])[O];327.1436:C1([C])=[C][C]2C([C][C]1O[C]=O)([C][O])C3([C])[C]([C]([C](C43[C]O4)O2)[O])[O] 382.1991533 CNP0125232 C20H30O7 169.0472:[C8H11O4-2H]+;267.1204:[C14H18O5]+H+;327.1436:[C16H21O7+H]+H+ UHFFFAOYSA DDAUKBBLCGQHIP 277.35249806369256 169.0472_378.2;267.1204_999.0;327.1436_927.6 3 9 1077 1077_CNP0125232 0.9351167997136538 0.8733907936028316 InChI=1S/C21H26N4O3/c1-3-5-11-25-20(27)16(19(26)23-21(25)28)18-17-14(10-12-24(18)4-2)13-8-6-7-9-15(13)22-17/h6-9,18,22,26H,3-5,10-12H2,1-2H3,(H,23,28) 2141.0;710.0;405.0 2 91.0548:[c][c][c][c][c][C][C];267.1204:[C]([C])N1[C][C]c2c3[c][c][c][c]c3nc2[C]1c([c][O])c=O;327.1436:[C]([C])N1[C][C]c2c3[c][c][c][c]c3nc2[C]1c4c(nc(nc4=O)[O])[O] 382.200490692 CNP0160291 C21H26N4O3 91.0548:[C7H7]+;267.1204:[C16H16N2O2-H]+;327.1436:[C17H17N4O3+H]+H+ UHFFFAOYSA HFVWLWVTDZGDRK 274.6116940184168 91.0548_342.5;267.1204_999.0;327.1436_927.6 3 9 1077 1077_CNP0160291 0.9177636800884077 0.8668500920181975 InChI=1S/C20H30O7/c1-15-9-7-5-3-2-4-6-8-10-17(16(21)11-13-19(24)26-15)27-20(25)14-12-18(22)23/h11,13,15,17H,2-10,12,14H2,1H3,(H,22,23) 1256.0;1056.0;796.0;796.0;696.0 2 95.0873:[C][C][C][C][C][C][C];169.0472:[C]([C])[C]([C]=O)OC([C][C][C]=O)=O;171.032:[C]([C]C(=O)[O])C(=O)O[C]([C])[C]=O;267.1204:[C][C][C][C][C][C][C](C([C]=[C])=O)OC([C][C]C(=O)[O])=O;327.1436:[C]([C])[C][C][C]([C])OC([C]=[C]C([C]([C])OC([C][C]C(=O)[O])=O)=O)=O 382.1991532999999 CNP0216385 C20H30O7 95.0873:[C7H13-2H]+;169.0472:[C8H8O4]+H+;171.032:[C7H8O5-H]+;267.1204:[C14H20O5-H]+;327.1436:[C16H22O7]+H+ UHFFFAOYSA CAOCHWFVLJETKN 272.5551654227627 95.0873_314.0;169.0472_378.2;171.032_342.5;267.1204_999.0;327.1436_927.6 5 9 1077 1077_CNP0216385 0.9292427345344278 0.8504766575126416 InChI=1S/C18H29N3O6/c1-18(2,3)27-17(26)21-8-4-5-13(21)16(25)20-9-6-12(7-10-20)15(24)19-11-14(22)23/h12-13H,4-11H2,1-3H3,(H,19,24)(H,22,23)/p-1 610.0;460.0 2 267.1204:[C]([C][C])[C]C(N1[C][C][C]([C][C]1)C(=N[C]C(=O)[O-])[O])=O;327.1436:[C]1[C][C]N([C]1C(N2[C][C][C]([C][C]2)C(=N[C]C(=O)[O-])[O])=O)C(=O)[O] 382.19835919591 CNP0286995 C18H28N3O6- 267.1204:[C13H19N2O4]+;327.1436:[C14H19N3O6+H]+H+ UHFFFAOYSA HEZAAVUFAKPLEV 267.407027133003 267.1204_999.0;327.1436_927.6 2 9 1077 1077_CNP0286995 0.8899207431371885 0.8275700415881369 InChI=1S/C20H30O7/c1-13(21)23-16-15(14-12-22-19(25-14)8-4-2-5-9-19)24-18-17(16)26-20(27-18)10-6-3-7-11-20/h14-18H,2-12H2,1H3 1504.0;1044.0;820.0;696.0 2 169.0472:C([C])(=O)O[C][C]1[C]OC([C])([C])O1;171.032:C([C])(=O)O[C]1[C]O[C]2[C]1O[C]O2;267.1204:[C]1[C][C][C]C2([C]1)O[C]3[C]([C]([C][C])O[C]3O2)OC([C])=O;327.1436:[C]1[C][C][C]C2([C]1)O[C]3[C]([C]([C]4[C]O[C]([C])O4)O[C]3O2)OC([C])=O 382.1991533 CNP0370611 C20H30O7 169.0472:[C8H10O4-H]+;171.032:[C7H7O5]+;267.1204:[C14H20O5-H]+;327.1436:[C16H22O7]+H+ UHFFFAOYSA BNYMWYFDNNGEAG 260.2047247394676 169.0472_378.2;171.032_342.5;267.1204_999.0;327.1436_927.6 4 9 1077 1077_CNP0370611 0.877830254952382 0.8177557350354618 InChI=1S/C20H30O7/c1-13(21)22-12-14-15-16(25-19(24-15)8-4-2-5-9-19)17-18(23-14)27-20(26-17)10-6-3-7-11-20/h14-18H,2-12H2,1H3 1540.0;1492.0;820.0;696.0 2 169.0472:C([C])(=O)O[C][C]1[C][C][C][C](O1)[O];171.032:C([C])(=O)O[C][C]O[C]1[C]O[C]O1;267.1204:[C]1[C][C][C]C2([C]1)O[C]3[C][C][C]([C]OC([C])=O)O[C]3O2;327.1436:[C]1[C][C][C]C2([C]1)O[C]3[C]4[C]([C]([C]OC([C])=O)O[C]3O2)O[C]([C])O4 382.1991533 CNP0229627 C20H30O7 169.0472:[C8H10O4-H]+;171.032:[C7H8O5-H]+;267.1204:[C14H20O5-H]+;327.1436:[C16H22O7]+H+ UHFFFAOYSA AVMIIKLVEDAPFQ 257.1189086674565 169.0472_378.2;171.032_342.5;267.1204_999.0;327.1436_927.6 4 9 1077 1077_CNP0229627 0.8724886770933957 0.8099565009484564 InChI=1S/C20H30O7/c1-7-20(5)8-14(27-18(24)12(3)10-22)15(13(4)19(25)26-6)17(23)16(20)11(2)9-21/h7,12,14-17,21-23H,1-2,4,8-10H2,3,5-6H3 1244.0;1144.0;1044.0;696.0;796.0 2 91.0548:[C](=[C])[C]([C])[C][C]=[C];95.0873:[C](=[C])[C]([C])[C][C]=[C];169.0472:C(=[C])([C][C]([C])O[C]=O)C(=O)O[C];267.1204:[C](=[C])C1([C])[C][C]([C](C(=[C])C(=O)O[C])[C]([C]1)[O])O[C]=O;327.1436:C(=[C])([C][O])[C][C]([C](C(=[C])C(=O)O[C])[C]([C])OC([C]([C])[C][O])=O)[O] 382.1991532999999 CNP0393673 C20H30O7 91.0548:[C7H9-2H]+;95.0873:[C7H9+H]+H+;169.0472:[C8H9O4]+;267.1204:[C14H18O5]+H+;327.1436:[C16H24O7-H]+ UHFFFAOYSA XLTGCIHAXSOPDM 254.66667205085128 91.0548_342.5;95.0873_314.0;169.0472_378.2;267.1204_999.0;327.1436_927.6 5 9 1077 1077_CNP0393673 0.8792531681145646 0.7816591609507725 InChI=1S/C19H30N2O4S/c1-5-13(6-2)18(23)21-10-9-19(3,24)17(20-15(22)12-25-4)16(21)14-8-7-11-26-14/h7-8,11,13,16-17,24H,5-6,9-10,12H2,1-4H3,(H,20,22) 1244.0;1877.0;753.0;896.0 2 169.0472:[c]1[c][c]sc1[C]N([C][C])[C]=O;171.032:C([C]O[C])(=N[C][C][c]s[c])[O];267.1204:[C]([C])[C]C(N1[C][C]C([C])([C][C]1c2[c][c][c]s2)[O])=O;327.1436:[c]1[c][c]sc1[C]2[C](C([C])([C][C]N2C([C])=O)[O])N=C([C]O[C])[O] 382.19262844 CNP0006049 C19H30N2O4S 169.0472:[C8H8NOS+2H]+H+;171.032:[C7H9NO2S]+;267.1204:[C14H19NO2S+H]+H+;327.1436:[C15H20N2O4S+2H]+H+ UHFFFAOYSA QZZRWWWDCYRTRP 245.7694172023959 169.0472_378.2;171.032_342.5;267.1204_999.0;327.1436_927.6 4 9 1077 1077_CNP0006049 0.8583627785708986 0.7720025378515083 InChI=1S/C20H30O7/c1-10(2)17(24)8-12(21)15(4)9-19(26)16(17,5)14(23)20(27-19)13(22)11(3)6-7-18(15,20)25/h10-11,13,22,24-26H,6-9H2,1-5H3 1492.0;796.0;696.0 2 169.0472:[C]([C])[C]([C]1C([C]([C])[C]([O])O1)=O)[O];267.1204:[C]1[C][C]([C])[C](C23C([C]([C])C([C][C]([C])C12[O])([O])O3)=O)[O];327.1436:[C]([C])([C])C1([C]C(C2([C])[C]C3(C1([C])C(C([C][O])([C]2[O])O3)=O)[O])=O)[O] 382.1991533 CNP0311785 C20H30O7 169.0472:[C8H10O4-H]+;267.1204:[C14H20O5-H]+;327.1436:[C16H22O7]+H+ UHFFFAOYSA IJPNDQQOKFKBRG 242.7331799908182 169.0472_378.2;267.1204_999.0;327.1436_927.6 3 9 1077 1077_CNP0311785 0.8420767464886654 0.7583212978616554 InChI=1S/C21H26N4O3/c1-4-12(3)25-20(27)16(19(26)23-21(25)28)18-17-14(10-11-24(18)5-2)13-8-6-7-9-15(13)22-17/h6-9,12,18,22,27H,4-5,10-11H2,1-3H3,(H,23,26,28) 2141.0;1936.0;405.0 2 91.0548:[c][c][c][c][c][C][C];267.1204:[C]([C])N1[C][C]c(c2[c][c][c][c][c]2)[c][C]1c(c([n])[O])[c][O];327.1436:[C]([C])N1[C][C]c2c3[c][c][c][c]c3nc2[C]1c4c(nc(nc4[O])=O)[O] 382.200490692 CNP0394506 C21H26N4O3 91.0548:[C7H7]+;267.1204:[C16H16N2O2-H]+;327.1436:[C17H17N4O3+H]+H+ UHFFFAOYSA BOZXGOZPEVRBCU 238.43152199601852 91.0548_342.5;267.1204_999.0;327.1436_927.6 3 9 1077 1077_CNP0394506 0.8444630626997479 0.7551502269461383 InChI=1S/C20H30O7/c1-17(2)6-5-12(22)18-8-27-20(26,16(25)13(17)18)19-11(18)4-3-9(14(19)23)10(7-21)15(19)24/h9-14,16,21-23,25-26H,3-8H2,1-2H3 1504.0;1504.0;1392.0;696.0 2 169.0472:[C]1([C])[C]([C][O])C([C]([C]1[O])[C][O])=O;171.032:[C]1([C][O])[C][C]([C](C1=O)[C]([O])[O])[O];267.1204:[C]1[C][C](C23[C]OC([C]([C]2C1([C])[C])[O])([C]([C]3)[C]=O)[O])[O];327.1436:[C]1[C][C]2[C]([C][O])C(C3([C]1C4([C]OC3([C]([C]4)[O])[O])[C]([C])[O])[C]2[O])=O 382.1991533 CNP0125912 C20H30O7 169.0472:[C8H10O4-H]+;171.032:[C7H8O5-H]+;267.1204:[C14H19O5]+;327.1436:[C16H22O7]+H+ UHFFFAOYSA MACHVLUWIKEBPJ 237.43447329532123 169.0472_378.2;171.032_342.5;267.1204_999.0;327.1436_927.6 4 9 1077 1077_CNP0125912 0.8310094782730444 0.7550977781627461 InChI=1S/C20H30O7/c1-10-5-6-17(24)16(4)8-14(22)27-20(17,15(10)23)19(26)12(3)13(11(2)9-21)7-18(16,19)25/h10-11,15,21,23-26H,5-9H2,1-4H3 1056.0;1492.0;1056.0;696.0 2 95.0873:[C]([C])([C])C([C])=[C][C];169.0472:C1([C][C]([C])C([C])([C]([C][O])O1)[O])=O;267.1204:[C]1[C][C]([C])[C]C23C1(C([C])([C]C(=O)O2)C([C])([C]3[O])[O])[O];327.1436:[C]([C])([C][O])C=1[C]C2(C3([C])[C]C(=O)OC([C][O])([C]3[O])C2(C1[C])[O])[O] 382.1991533 CNP0206516 C20H30O7 95.0873:[C7H10]+H+;169.0472:[C8H10O4-H]+;267.1204:[C14H18O5]+H+;327.1436:[C16H22O7]+H+ UHFFFAOYSA WIFHAKQJYHVTQK 237.41798233919712 95.0873_314.0;169.0472_378.2;267.1204_999.0;327.1436_927.6 4 9 1077 1077_CNP0206516 0.8495309504189612 0.7550977781627461 InChI=1S/C20H30O7/c1-10-5-6-17(23)16(4)8-14(22)27-15(10)20(17,26)19(25)12(3)13(11(2)9-21)7-18(16,19)24/h10-11,15,21,23-26H,5-9H2,1-4H3 1056.0;1492.0;1056.0;696.0 2 95.0873:[C]([C])([C])C([C])=[C][C];169.0472:C1([C][C]([C])C([C])([C]([C]O1)[O])[O])=O;267.1204:[C]1[C][C]([C])[C]2C3([C]1C([C])([C]C(=O)O2)C([C])([C]3[O])[O])[O];327.1436:[C]([C])([C][O])C=1[C]C2(C3([C])[C]C(=O)O[C]C([C]3[O])(C2(C1[C])[O])[O])[O] 382.1991533 CNP0308400 C20H30O7 95.0873:[C7H10]+H+;169.0472:[C8H10O4-H]+;267.1204:[C14H18O5]+H+;327.1436:[C16H22O7]+H+ UHFFFAOYSA WEMMFYQBUDJVPE 237.41798233919712 95.0873_314.0;169.0472_378.2;267.1204_999.0;327.1436_927.6 4 9 1077 1077_CNP0308400 0.8488430952487367 0.7517834197702831 InChI=1S/C20H30O7/c1-9(2)13(22)16(25)26-17-18(5,6)7-12-11(4)14(23)15(24)19(10(3)8-21)20(12,17)27-19/h9,11-14,17,21-23H,3,7-8H2,1-2,4-6H3 1592.0;708.0;696.0 2 95.0873:[C]([C])[C][C][C]([C])[C];267.1204:C(=[C])([C][O])C12C([C]([C][C]3[C]C([C])([C])[C](C31O2)[O])[O])=O;327.1436:[C]([C])([C])[C](C(=O)O[C]C12[C][C]([C])[C](C(C1(C(=[C])[C][O])O2)=O)[O])[O] 382.1991533 CNP0144452 C20H30O7 95.0873:[C7H13-2H]+;267.1204:[C14H18O5]+H+;327.1436:[C16H22O7]+H+ UHFFFAOYSA TYSMGDPIYYHWHH 236.37588116363528 95.0873_314.0;267.1204_999.0;327.1436_927.6 3 9 1077 1077_CNP0144452 0.838356777480193 0.7442580378106433 InChI=1S/C20H30O7/c1-9-6-7-13(22)19(4)8-12(26-18(24)20(5,25)11(3)21)14-10(2)17(23)27-16(14)15(9)19/h9,11-16,21-22,25H,2,6-8H2,1,3-5H3 1144.0;1044.0;696.0 2 169.0472:C1(=[C])[C]([C]([C])O[C]=O)[C]OC1=O;267.1204:[C]1[C][C]([C])[C]2[C]([C][C]([C]C2([C])[C]1[O])O[C]=O)O[C]=O;327.1436:C1(=[C])[C]2[C]([C]C([C])([C][O])[C][C]2OC1=O)OC(C([C])([C]([C])[O])[O])=O 382.1991533 CNP0426316 C20H30O7 169.0472:[C8H7O4+H]+H+;267.1204:[C14H19O5]+;327.1436:[C16H22O7]+H+ UHFFFAOYSA VUBMWJMJRVICBE 234.00974918330195 169.0472_378.2;267.1204_999.0;327.1436_927.6 3 9 1077 1077_CNP0426316 0.8355282735777739 0.7419484423568575 InChI=1S/C20H30O7/c1-6-7-14(21)26-13-8-9-19(23)10-20(24)15(11(2)17(22)27-20)16(25-5)18(19,4)12(13)3/h12-13,16,23-24H,6-10H2,1-5H3 796.0;796.0;896.0 2 169.0472:C1([C])=C([C]O[C])C([C])([O])OC1=O;267.1204:C1([C])=C2[C](C([C])([C][C])C([C])([C]C2([O])OC1=O)[O])O[C];327.1436:[C]1[C][C]([C]([C])C2([C])[C](C3=[C]C(=O)OC3([C]C12[O])[O])O[C])O[C]=O 382.1991532999999 CNP0252993 C20H30O7 169.0472:[C8H10O4-H]+;267.1204:[C14H20O5-H]+;327.1436:[C16H20O7+2H]+H+ UHFFFAOYSA DJNFZNSGPLZMIG 233.28356575578377 169.0472_378.2;267.1204_999.0;327.1436_927.6 3 9 1077 1077_CNP0252993 0.8473778851645479 0.7335137618472745 InChI=1S/C20H30O7/c1-11(2)18(22)26-15-9-19(4)16(23-5)10-20(24-6,27-19)12(3)7-14-13(15)8-17(21)25-14/h7,11,13-16H,8-10H2,1-6H3 1044.0;796.0;896.0 2 169.0472:[C]([C])C(=O)O[C][C]1[C]C(=O)O[C]1;267.1204:C([C])(=[C][C]1[C][C]C(=O)O1)C2([C][C]([C]([C])O2)O[C])O[C];327.1436:[C]1=[C][C]2[C]([C]C(=O)O2)[C]([C]C3([C])[C]([C]C1(O[C])O3)O[C])O[C]=O 382.1991533 CNP0005286 C20H30O7 169.0472:[C8H9O4]+;267.1204:[C14H20O5-H]+;327.1436:[C16H20O7+2H]+H+ UHFFFAOYSA WDVVORIJANIPCL 230.6315319580769 169.0472_378.2;267.1204_999.0;327.1436_927.6 3 9 1077 1077_CNP0005286 0.8421384098898239 0.7309030241068492 InChI=1S/C20H30O7/c1-10(2)17(22)26-14-8-19(5)15(21)9-20(24-6,27-19)11(3)7-13-16(14)12(4)18(23)25-13/h10-11,13-16,21H,4,7-9H2,1-3,5-6H3 1144.0;796.0;896.0 2 169.0472:C1(=[C])[C]([C]([C])OC1=O)[C]O[C]=O;267.1204:[C]([C])([C][C]1[C]C(=[C])C(=O)O1)C2([C][C]([C]([C])O2)[O])O[C];327.1436:[C]1[C][C]2[C](C(=[C])C(=O)O2)[C]([C]C3([C])[C]([C]C1(O[C])O3)[O])O[C]=O 382.1991533 CNP0138646 C20H30O7 169.0472:[C8H7O4+H]+H+;267.1204:[C14H20O5-H]+;327.1436:[C16H20O7+2H]+H+ UHFFFAOYSA AVXAARZBLHNGJR 229.8106633173868 169.0472_378.2;267.1204_999.0;327.1436_927.6 3 9 1077 1077_CNP0138646 0.8262588104396108 0.7212318341488035 InChI=1S/C20H30O7/c1-17(2)5-4-11-20(8-26-14(22)13(17)20)12-10(21)6-9-7-19(12,16(24)27-11)15(23)18(9,3)25/h9-15,21-23,25H,4-8H2,1-3H3 1504.0;1492.0;1392.0;696.0 2 95.0873:[C]([C][C])C([C])([C])[C];169.0472:[C]1[C][C]([C](C1([C])[O])[O])C(=O)O[C];267.1204:[C]1([C])C2([C]O[C]([C]2C([C])([C])[C])[O])[C]([C][O])[C]C(=O)O1;327.1436:[C]12[C][C]([C]3C([C]1)([C](C2([C])[O])[O])C(=O)O[C]([C])C43[C]O[C]([C]4)[O])[O] 382.1991533 CNP0279861 C20H30O7 95.0873:[C7H12-H]+;169.0472:[C8H10O4-H]+;267.1204:[C14H19O5]+;327.1436:[C16H22O7]+H+ UHFFFAOYSA QMCAKDVKAVSTQB 226.7698459913909 95.0873_314.0;169.0472_378.2;267.1204_999.0;327.1436_927.6 4 9 1077 1077_CNP0279861 0.8125592891471057 0.7197289718243566 InChI=1S/C20H30O7/c1-12-6-14(23)16-17(2,10-21)7-13(22)8-18(16,3)20(12)5-4-19(26-27-20)9-15(24)25-11-19/h13-14,16,21-23H,1,4-11H2,2-3H3 1308.0;696.0;1044.0 2 169.0472:[C]1[C]C2([C]C(=O)O[C]2)OO[C]1[C];267.1204:[C]1[C]C2([C]C(=O)O[C]2)OOC13C(=[C])[C][C]([C][C]3[C])[O];327.1436:[C]1[C]C2([C]C(=O)O[C]2)OO[C]1C3([C])[C][C]([C][C]([C][O])[C]3[C][O])[O] 382.1991533 CNP0262224 C20H30O7 169.0472:[C8H8O4]+H+;267.1204:[C14H18O5]+H+;327.1436:[C16H23O7]+ UHFFFAOYSA QTTVMNCLQMYBFN 226.29731574282897 169.0472_378.2;267.1204_999.0;327.1436_927.6 3 9 1077 1077_CNP0262224 0.8112784448776214 0.715702603672205 InChI=1S/C20H30O7/c1-11-3-4-14(24)16-19(2)13(5-7-20(11,16)10-23)18(26)27-15(17(19)25)12(9-22)6-8-21/h3-4,11-13,15-17,21-23,25H,5-10H2,1-2H3 1244.0;1044.0;796.0 2 169.0472:[C]([C][O])[C]1[C]([C]([C])[C]C(=O)O1)[O];267.1204:[C]1[C][C]2C(=O)O[C][C](C2([C])[C]([C]=O)C1([C][O])[C][C])[O];327.1436:[C]1[C][C]2C(=O)O[C]([C]([C][C][O])[C][O])[C](C2([C])[C]([C]=O)[C]1[C][O])[O] 382.1991533 CNP0190027 C20H30O7 169.0472:[C8H11O4-2H]+;267.1204:[C14H19O5]+;327.1436:[C16H24O7-H]+ UHFFFAOYSA FSZBMAIGZPEMFA 225.03134432762425 169.0472_378.2;267.1204_999.0;327.1436_927.6 3 9 1077 1077_CNP0190027 0.8228415799047285 0.7156594948801056 InChI=1S/C20H30O7/c1-11-20(6,26-11)16(22)25-15-7-8-18(4)10-13(21)12(17(2,3)27-24)9-14(18)19(15,5)23/h9,11,14-15,23-24H,7-8,10H2,1-6H3 1656.0;1244.0;808.0;1044.0 2 95.0873:[C]([C])C([C])([C])[C][C];169.0472:[C]([C])([C]([C])[O])OC(C1([C])[C]O1)=O;267.1204:[C]1[C][C](C([C])([C]2[C]=C(C([C]C12[C])=O)[C]([C])O[O])[O])[O];327.1436:[C]1([C])C([C])(C(=O)O[C]([C])C([C])([C][C]=C([C]=O)C([C])([C])O[O])[O])O1 382.1991533 CNP0383233 C20H30O7 95.0873:[C7H11]+;169.0472:[C8H11O4-2H]+;267.1204:[C14H20O5-H]+;327.1436:[C16H23O7]+ UHFFFAOYSA CCYVKKQAIHOOCO 225.0177900532809 95.0873_314.0;169.0472_378.2;267.1204_999.0;327.1436_927.6 4 9 1077 1077_CNP0383233 0.8241817513892504 0.7096483322708664 InChI=1S/C20H30O7/c1-9(2)13-11(4)19(26)15(14(13)23)17(8-21)7-12(22)27-20(19)16(24)10(3)5-6-18(17,20)25/h9-10,14-16,21,23-26H,5-8H2,1-4H3 1256.0;1156.0;1144.0;696.0 2 91.0548:[C]([C])([C])C(=[C][C])[C];95.0873:[C]([C])([C])C(=[C][C])[C];267.1204:[C]([C])([C])C1=C([C])C2([C]([C]1[O])[C]3[C]C(=O)O[C]2[C]3[O])[O];327.1436:[C]([C])([C])C1=C([C])C2([C]([C]1[O])C3([C]C(=O)OC2([C][O])[C]3[O])[C][O])[O] 382.1991533 CNP0092432 C20H30O7 91.0548:[C7H9-2H]+;95.0873:[C7H9+H]+H+;267.1204:[C14H17O5+H]+H+;327.1436:[C16H22O7]+H+ UHFFFAOYSA JZGJAPWYRYCFIE 223.12775919969943 91.0548_342.5;95.0873_314.0;267.1204_999.0;327.1436_927.6 4 9 1077 1077_CNP0092432 0.8201727806975094 0.7084423964238529 InChI=1S/C20H30O7/c1-16(15(24)25)5-3-6-17(2)12(16)4-7-18-9-11(8-13(22)20(17,18)27)19(26,10-21)14(18)23/h11-13,21-22,26-27H,3-10H2,1-2H3,(H,24,25) 1492.0;1044.0;796.0;1144.0 2 95.0873:[C]([C])[C]([C])[C][C][C];169.0472:[C]12[C][C]([C]([C]([C]1)C([C]2[O])=O)[O])[O];267.1204:[C]1[C][C][C]([C])C2([C]([C][C]3[C]C12C(C3([C][O])[O])=O)[O])[O];327.1436:[C]1[C][C]([C]C(=O)[O])[C]([C])C2([C]([C][C]3[C]C12C(C3([C][O])[O])=O)[O])[O] 382.1991532999999 CNP0345852 C20H30O7 95.0873:[C7H12-H]+;169.0472:[C8H8O4]+H+;267.1204:[C14H20O5-H]+;327.1436:[C16H21O7+H]+H+ UHFFFAOYSA DPPVSQWFKIAOLU 222.74858862880316 95.0873_314.0;169.0472_378.2;267.1204_999.0;327.1436_927.6 4 9 1077 1077_CNP0345852 0.795217180403633 0.7070725469019788 InChI=1S/C20H30O7/c1-10-7-15-17(26-15)20(4,25)6-5-11(13(10)9-21)12-8-14(27-18(12)23)16(22)19(2,3)24/h8,11,13-17,21-22,24-25H,1,5-7,9H2,2-4H3 1044.0;796.0;1044.0 2 169.0472:C1(=[C][C]([C][O])OC1=O)[C][C][C][O];267.1204:[C](=[C])[C]([C][O])[C]([C])C1=[C][C]([C](C([C])([C])[O])[O])OC1=O;327.1436:[C]([C][C](C1=[C][C]([C]([C]([C])[O])[O])OC1=O)[C][C][O])C([C])([C]2[C]O2)[O] 382.1991532999999 CNP0411123 C20H30O7 169.0472:[C8H9O4]+;267.1204:[C14H20O5-H]+;327.1436:[C16H23O7]+ UHFFFAOYSA MQIRKBSTEITVIF 222.31788029009903 169.0472_378.2;267.1204_999.0;327.1436_927.6 3 9 1077 1077_CNP0411123 0.8288280306509956 0.7049872579011226 InChI=1S/C20H30O7/c1-10(2)15(22)9-17(24)13(4)8-18(25)14(15,5)20(17,26)19(27-18)12(21)11(3)6-7-16(13,19)23/h10-11,22-26H,6-9H2,1-5H3 1492.0;1392.0;696.0 2 169.0472:[C]1[C][C]([C])C([C]([C]1[O])O[C][O])=O;267.1204:[C]([C])([C])C(C12C([C])([C]([C])[C]C([C]([C])[C]1[O])([O])O2)[O])=O;327.1436:[C]([C])([C])C1([C]C2(C3([C])[C]C4(C1([C])C2(C([C]=O)([C]3[O])O4)[O])[O])[O])[O] 382.1991533 CNP0156882 C20H30O7 169.0472:[C8H10O4-H]+;267.1204:[C14H19O5]+;327.1436:[C16H22O7]+H+ UHFFFAOYSA MUEAKMKWVCXRCG 221.66222333878076 169.0472_378.2;267.1204_999.0;327.1436_927.6 3 9 1077 1077_CNP0156882 0.7994753064779611 0.7049872579011226 InChI=1S/C20H30O7/c1-16(2)5-4-11(22)18-8-27-20(26,14(23)13(16)18)19-7-9(6-10(21)12(18)19)17(3,25)15(19)24/h9-14,21-23,25-26H,4-8H2,1-3H3 1492.0;1392.0;696.0 2 169.0472:[C]1[C][C](C(C1([C])[O])=O)[C]([O])O[C];267.1204:[C]([C])(C12[C]OC([C]([C]1C([C])([C])[C])[O])([C]([C]2)[C]=O)[O])[O];327.1436:[C]12[C][C]([C]3C4([C]OC([C]([C]4)[O])(C3([C]1)C(C2([C])[O])=O)[O])[C]([C])[O])[O] 382.1991533 CNP0256670 C20H30O7 169.0472:[C8H10O4-H]+;267.1204:[C14H19O5]+;327.1436:[C16H22O7]+H+ UHFFFAOYSA RMUYEULWFKIJCI 221.66222333878076 169.0472_378.2;267.1204_999.0;327.1436_927.6 3 9 1077 1077_CNP0256670 0.7988447880263232 0.6897585232227199 InChI=1S/C21H26N4O3/c1-11(2)18(10-26)25-20(27)13(4)23-21(28)17-9-15-14-7-5-6-8-16(14)24-19(15)12(3)22-17/h5-9,11,13,18,24,26H,10H2,1-4H3,(H,23,28)(H,25,27) 2548.0;1530.0;1629.0;1839.0;896.0 2 91.0548:[c]([c][c][c][c][c])[c];169.0472:[c]1[c][c]c2c([c][c][C]=O)[c]nc2[c]1;171.032:c1([C])c2c([c]c(C([N])=O)n1)[c][c]n2;267.1204:[c]1[c][c]c2c([c][c]C([N][C]([C])[C][O])=O)c([c][C])nc2[c]1;327.1436:[c]1[c][c]c2c3[c]c(C([N][C]([C])C(=N[C][C][O])[O])=O)n[c]c3nc2[c]1 382.200490692 CNP0337420 C21H26N4O3 91.0548:[C7H5+H]+H+;169.0472:[C11H6NO]+H+;171.032:[C9H6N3O-H]+;267.1204:[C16H15N2O2]+;327.1436:[C17H16N4O3+2H]+H+ UHFFFAOYSA DKPUFUPKZQKGIQ 216.87400177928612 91.0548_342.5;169.0472_378.2;171.032_342.5;267.1204_999.0;327.1436_927.6 5 9 1077 1077_CNP0337420 0.7991258005700231 0.6740425689045244 InChI=1S/C21H26N4O3/c1-23-11-15(10-22-23)14-3-4-17-19(9-14)28-20-13-25(16-5-7-27-8-6-16)12-18(20)24(2)21(17)26/h3-4,9-11,16,18,20H,5-8,12-13H2,1-2H3 2550.0;970.0;1687.0;1158.0;1426.0 2 91.0548:[c][c]c([c])-c([c])[c];169.0472:[c]1[c]c([c][c]c1[C]=O)-c2[c]nn[c]2;171.032:[c]1[c]c([c]c(c1[C]=O)[O])-c([c][n])[c];267.1204:[c]1[c]c([c]c([c]1)O[C]2[C][N][C][C]2[N][C])-c3[c]nn([C])[c]3;327.1436:[c]1[c]c([c]c2c1C([N][C]3[C]N([C][C]3O2)[C]4[C][C]O[C][C]4)=O)-[c][c][n] 382.2004906920001 CNP0016342 C21H26N4O3 91.0548:[C7H5+H]+H+;169.0472:[C10H5N2O]+;171.032:[C10H5NO2]+;267.1204:[C15H17N4O-2H]+;327.1436:[C18H19N3O3+H]+H+ UHFFFAOYSA CQISUDPQMFINLO 211.9325885310051 91.0548_342.5;169.0472_378.2;171.032_342.5;267.1204_999.0;327.1436_927.6 5 9 1077 1077_CNP0016342 0.8038696700771393 0.6714931110480359 InChI=1S/C20H30O7/c1-9-10-3-4-11-18-8-27-20(26,19(11,14(9)23)15(10)24)16(25)13(18)17(2,7-21)6-5-12(18)22/h10-16,21-26H,1,3-8H2,2H3 1492.0;696.0;1392.0 2 169.0472:C1(=[C])[C][C]([C]([C]1[O])[C]([O])O[C])[O];267.1204:[C]1[C][C]2C(=[C])[C](C3([C]1[C]4[C]OC3([C]([C]4)[O])[O])[C]2[O])[O];327.1436:C1(=[C])[C][C](C2([C]C3([C]OC2([C]([C]3[C]([C])[C][O])[O])[O])[C][O])[C]1[O])[O] 382.1991533 CNP0185204 C20H30O7 169.0472:[C8H10O4-H]+;267.1204:[C14H18O5]+H+;327.1436:[C16H22O7]+H+ UHFFFAOYSA JVUNNAVCBNLWTO 211.1309875226972 169.0472_378.2;267.1204_999.0;327.1436_927.6 3 9 1077 1077_CNP0185204 0.777680215725976 0.6641218908324726 InChI=1S/C21H26N4O3/c1-3-11-24-19(26)16(20(27)25(12-4-2)21(24)28)18-17-14(9-10-22-18)13-7-5-6-8-15(13)23-17/h5-8,18,22-23,26H,3-4,9-12H2,1-2H3 2141.0;1363.0;710.0 2 91.0548:[c][c][c][c][c][C][C];267.1204:[C]([C])[C]nc(c([C]c1c([C])c2[c][c][c][c]c2n1)[c][O])=O;327.1436:[C]([C])[C]n(c(c([C]1c2c([C][C][N]1)c3[c][c][c][c]c3n2)[c][O])=O)c=O 382.200490692 CNP0388832 C21H26N4O3 91.0548:[C7H7]+;267.1204:[C16H16N2O2-H]+;327.1436:[C18H19N3O3+H]+H+ UHFFFAOYSA WFHSQTAAXISPMG 208.81332710630045 91.0548_342.5;267.1204_999.0;327.1436_927.6 3 9 1077 1077_CNP0388832 0.7822789224180183 0.6518219279776957 InChI=1S/C23H27NO4/c1-14-4-3-7-23(2)10-21-16(9-18(14)23)17(22(25)28-21)12-24-11-15-5-6-19-20(8-15)27-13-26-19/h4-6,8-9,16-17,21,24H,3,7,10-13H2,1-2H3/p+1 1125.0;1508.0;1516.0;796.0 2 91.0548:[c]1[c]c([c][c][c]1)[C];95.0873:[C]=1[C][C][C]([C])[C][C]1;267.1204:[c]1[c]c([c][c][c]1)[C][N+][C][C]2[C]3[C]=[C][C]([C])[C][C]3OC2=O;327.1436:[c]1[c]c([c]c2c1O[C]O2)[C][N+][C][C]3[C]4[C]=[C]C([C])([C])[C][C]4OC3=O 382.20128479609 CNP0059731 C23H28NO4+ 91.0548:[C7H5+H]+H+;95.0873:[C7H8+2H]+H+;267.1204:[C17H18NO2-H]+;327.1436:[C19H22NO4-H]+ UHFFFAOYSA PZQGPNVZQAVIQA 204.9459705224504 91.0548_342.5;95.0873_314.0;267.1204_999.0;327.1436_927.6 4 9 1077 1077_CNP0059731 0.79618774765929 0.6467782288167402 InChI=1S/C23H28NO4/c1-20-11-17-15(7-9-24-17)21-8-3-4-13-5-6-14(20)10-16(23(13,20)21)18(19(25)26)22(21,27)12-28-2/h7,9,13-14,27H,3-6,8,10-12H2,1-2H3,(H,25,26)/q-1 1492.0;1492.0;1392.0;1044.0 2 95.0873:[C]([C])[C][C][C][C][C];169.0472:[C][C][C]=C(C(=O)[O])[C]([C]O[C])[O];267.1204:[C]1[C][C]C23C([C][C]1C3([C])[C]c4c([c][c][n-]4)[C]2)=[C]C(=O)[O];327.1436:[c]1[c]c2c([C]C3([C])[C]([C])[C]C4=C(C(=O)[O])C([C]O[C])(C2([C])[C]43)[O])[n-]1 382.2023819559099 CNP0008774 C23H28NO4- 95.0873:[C7H12-H]+;169.0472:[C8H10O4-H]+;267.1204:[C17H16NO2]+H+;327.1436:[C19H21NO4]+ UHFFFAOYSA LAZXNEXQFGSNGO 203.36012970428044 95.0873_314.0;169.0472_378.2;267.1204_999.0;327.1436_927.6 4 9 1077 1077_CNP0008774 0.7919872971875587 0.6367536354444806 InChI=1S/C20H30O7/c1-9(2)17(23)26-16(15-10(3)18(24)27-19(15)25-7)20(6)11(4)13(21)8-14(22)12(20)5/h9,12-14,16,19,21-22H,4,8H2,1-3,5-7H3 1044.0;896.0 2 267.1204:[C]([C])C(=O)O[C](C1=C([C])C(=O)O[C]1O[C])[C]([C])[C][C];327.1436:C1(=[C])[C]([C][C]([C]([C])C1([C])[C](C2=[C]C(=O)O[C]2O[C])O[C]=O)[O])[O] 382.1991532999999 CNP0284492 C20H30O7 267.1204:[C14H19O5]+;327.1436:[C16H20O7+2H]+H+ UHFFFAOYSA ZFQORKDKERAZKV 200.2081952117652 267.1204_999.0;327.1436_927.6 2 9 1077 1077_CNP0284492 0.7793077662375354 0.6262705135638643 InChI=1S/C20H30O7/c1-11(2)16(22)10-18(24)15(5)9-8-14(16,4)20(18,25)19(27-26)13(21)12(3)6-7-17(15,19)23/h6,11,22-26H,7-10H2,1-5H3 1392.0;796.0 2 267.1204:[C]1[C][C]([C])[C](C(C(C([C])=[C])=O)(C([C])([C]1[C])[O])O[O])[O];327.1436:[C]1[C]C2([C])C([C]C3(C1([C])[C](C([C]=O)(C23[O])O[O])[O])[O])([C]([C])[C])[O] 382.1991533 CNP0097299 C20H30O7 267.1204:[C14H19O5]+;327.1436:[C16H24O7-H]+ UHFFFAOYSA WRSNQJFWCSMEBR 196.91209010128856 267.1204_999.0;327.1436_927.6 2 9 1077 1077_CNP0097299 0.751143131250693 0.6097958045723172 InChI=1S/C19H30N2O4S/c1-14-7-9-21(10-8-14)12-18-19(22)17(13-25-18)20-11-15-3-5-16(6-4-15)26(2,23)24/h3-6,14,17-20,22H,7-13H2,1-2H3 577.0;827.0;677.0;653.0 2 91.0548:[c]1[c]c([c][c][c]1)[C];169.0472:[c]1[c]c([c][c]c1S([C])=O)[C][N];171.032:[c]1[c]c([c][c]c1[S](=O)=O)[C][N];327.1436:[c]1[c]c([c][c]c1S([C])(=O)=O)[C][N][C]2[C]O[C]([C][N][C][C])[C]2[O] 382.19262844 CNP0234297 C19H30N2O4S 91.0548:[C7H6]+H+;169.0472:[C8H10NOS]+H+;171.032:[C7H7NO2S+H]+H+;327.1436:[C15H22N2O4S]+H+ UHFFFAOYSA SEVJYNXVIYVOEJ 191.7321090690102 91.0548_342.5;169.0472_378.2;171.032_342.5;327.1436_927.6 4 9 1077 1077_CNP0234297 0.7446748269779038 0.6071343431378919 InChI=1S/C20H30O7/c1-9-15(26-4)14(23)16-18(2)10(5-6-11(21)17(18)24)7-12-19(16,3)20(9,25)8-13(22)27-12/h9-12,14-16,21,23,25H,5-8H2,1-4H3 1492.0;1144.0;1392.0 2 169.0472:[C]([C][C][C][C]O[C]=O)[C]([C]=O)[O];267.1204:[C]1[C][C]2[C][C]3C([C])([C][C]2C([C]1[O])=O)[C]([C]C(=O)O3)[O];327.1436:[C]1([C])[C]([C]([C]([C]([C])C([C][O])=O)C2([C])[C]OC([C]C12[O])=O)[O])O[C] 382.1991533 CNP0212199 C20H30O7 169.0472:[C8H10O4-H]+;267.1204:[C14H17O5+H]+H+;327.1436:[C16H23O7]+ UHFFFAOYSA FQRVCNACRZPBIN 190.89529187512005 169.0472_378.2;267.1204_999.0;327.1436_927.6 3 9 1077 1077_CNP0212199 0.7397255511059233 0.6049887858353924 InChI=1S/C21H26N4O3/c1-21(2,3)16-9-10-22-20(25-16)24-15-12-28-17-14(11-27-18(15)17)23-19(26)13-7-5-4-6-8-13/h4-10,14-15,17-18H,11-12H2,1-3H3,(H,23,26)(H,22,24,25) 1226.0;1168.0;448.0 2 95.0873:[c][c][c]C([C])([C])[C];169.0472:[c]1[c][c][c]c([c]1)[C]=N[C]2[C]O[C][C]2;327.1436:[c]1[c][c][c]c([c]1)C(=N[C]2[C]O[C]3[C]([C]O[C]23)[N]c4n[c][c][c]n4)[O] 382.200490692 CNP0051843 C21H26N4O3 95.0873:[C7H11]+;169.0472:[C11H8NO-H]+;327.1436:[C17H17N4O3+H]+H+ UHFFFAOYSA MLELWSFTSJVPII 190.2206853533104 95.0873_314.0;169.0472_378.2;327.1436_927.6 3 9 1077 1077_CNP0051843 0.7467345994623127 0.6049068474501376 InChI=1S/C21H26N4O3/c1-2-3-4-7-12-25-20(27)16(19(26)24-21(25)28)18-17-14(10-11-22-18)13-8-5-6-9-15(13)23-17/h5-6,8-9,18,22-23,26H,2-4,7,10-12H2,1H3,(H,24,28) 2141.0;1001.0;448.0 2 91.0548:[c][c][c][c][c][C][C];169.0472:[C](c1c(nc(n([C])c1=O)[O])[O])[N];327.1436:[c]1[c][c]c2c3[C][C][N][C](c4c(nc(n([C][C])c4=O)[O])[O])c3nc2[c]1 382.200490692 CNP0371403 C21H26N4O3 91.0548:[C7H7]+;169.0472:[C6H6N3O3]+H+;327.1436:[C17H17N4O3+H]+H+ UHFFFAOYSA NRWQURDMNLBUFZ 190.19492227114284 91.0548_342.5;169.0472_378.2;327.1436_927.6 3 9 1077 1077_CNP0371403 0.7450375566365564 0.6049068474501376 InChI=1S/C21H26N4O3/c1-2-3-4-7-12-25-20(27)16(19(26)24-21(25)28)18-17-14(10-11-22-18)13-8-5-6-9-15(13)23-17/h5-6,8-9,18,22-23,27H,2-4,7,10-12H2,1H3,(H,24,26,28) 2141.0;1001.0;448.0 2 91.0548:[c][c][c][c][c][C][C];169.0472:[C](c1c(nc(n([C])c1[O])=O)[O])[N];327.1436:[c]1[c][c]c2c3[C][C][N][C](c4c(nc(n([C][C])c4[O])=O)[O])c3nc2[c]1 382.200490692 CNP0371833 C21H26N4O3 91.0548:[C7H7]+;169.0472:[C6H6N3O3]+H+;327.1436:[C17H17N4O3+H]+H+ UHFFFAOYSA XDMUQFJGTSLWGY 190.19492227114284 91.0548_342.5;169.0472_378.2;327.1436_927.6 3 9 1077 1077_CNP0371833 0.7458325570589318 0.5993495992103475 InChI=1S/C21H26N4O3/c1-12-14(13(2)24(4)23-12)9-10-25-20(27)18(19(22)26)16-11-21(25,3)28-17-8-6-5-7-15(16)17/h5-8,16,18H,9-11H2,1-4H3,(H2,22,26) 1768.0;1531.0;1584.0;1021.0 2 91.0548:[c]([c])c([C])[c][c][c];95.0873:[C][C]c([c][C])[c][C];267.1204:[c]1[c][c]c2[C]3[C]C([C])(N([C][C][c])C([C]3[C]=[N])=O)Oc2[c]1;327.1436:[c]1[c][c]c2[C]3[C]C([C])(N([C][C][c]c([C])[n])C([C]3C(=[N])[O])=O)Oc2[c]1 382.200490692 CNP0411473 C21H26N4O3 91.0548:[C7H5+H]+H+;95.0873:[C7H10]+H+;267.1204:[C16H15N2O2]+;327.1436:[C18H20N3O3]+H+ UHFFFAOYSA PUZSIBJKYQPBNP 188.44761125711855 91.0548_342.5;95.0873_314.0;267.1204_999.0;327.1436_927.6 4 9 1077 1077_CNP0411473 0.7635785025476596 0.5939831005824869 InChI=1S/C17H28B2O8/c1-2-3-4-5-6-7-8-9-10-11-13-16(21)15(26-18(22)23)12-14(20)17(13)27-19(24)25/h12,22-25H,2-11H2,1H3 1408.0;1596.0;448.0 2 95.0873:[C]([C])[C][C][C][C][C];171.032:C([C]=[C]O[B][O])([C]OB([O])[O])=O;327.1436:[C]([C])[C][C][C][C][C]C=1C(C(=[C]C(C1OB([O])[O])=O)OB([O])[O])=O 382.197028656 CNP0289534 C17H28B2O8 95.0873:[C7H12-H]+;171.032:[C4H3B2O6+H]+H+;327.1436:[C13H19B2O8+H]+H+ UHFFFAOYSA JWQCLYPCCIERDR 186.76027577117296 95.0873_314.0;171.032_342.5;327.1436_927.6 3 9 1077 1077_CNP0289534 0.7322507024313475 0.5873441173480558 InChI=1S/C16H26N6O5/c17-16(18)19-7-1-3-10(15(26)27)21-13(24)11-4-2-8-22(11)14(25)9-5-6-12(23)20-9/h9-11H,1-8H2,(H,20,23)(H,21,24)(H,26,27)(H4,17,18,19) 908.0;1349.0 2 267.1204:[C]1[C][C]N([C]1C(=N[C]C(=O)[O])[O])C([C]2[C][C][C]=N2)=O;327.1436:[C]([C][C][N]C(=[N])[N])[C](C(=O)[O])N=C([C][N]C([C]N=C([C])[O])=O)[O] 382.1964679320001 CNP0347777 C16H26N6O5 267.1204:[C12H14N3O4+2H]+H+;327.1436:[C12H18N6O5]+H+ UHFFFAOYSA JMRQLMOQNRXVDP 184.6728454411069 267.1204_999.0;327.1436_927.6 2 9 1077 1077_CNP0347777 0.7202095726912551 0.5852222042774925 InChI=1S/C20H30O7/c1-18-7-11(23)15(24)19(2,8-21)12(18)5-6-20(9-22)13(18)4-3-10-14(20)17(26)27-16(10)25/h11-13,15-16,21-25H,3-9H2,1-2H3 1044.0;1392.0;1492.0 2 169.0472:C1([C])=C(C(=O)O[C]1[O])[C]([C])[C][O];267.1204:C1([C])=C(C(=O)O[C]1[O])C([C])([C][O])[C]([C])[C]([C])[C][C][O];327.1436:[C]([C][C]C([C])([C][O])[C]([C]([C])[O])[O])[C]([C][O])C1=C([C])[C]([O])OC1=O 382.1991532999999 CNP0230122 C20H30O7 169.0472:[C8H9O4]+;267.1204:[C14H19O5]+;327.1436:[C16H24O7-H]+ UHFFFAOYSA DVWFRUZMHCJACR 184.0056731430529 169.0472_378.2;267.1204_999.0;327.1436_927.6 3 9 1077 1077_CNP0230122 0.7460997417330829 0.5846301535615445 InChI=1S/C20H30O7/c1-8-4-12(21)16(24)18(3)10(8)5-13-19-7-26-20(25,17(18)19)15(23)9(2)11(19)6-14(22)27-13/h8-13,15-17,21,23-25H,4-7H2,1-3H3 1144.0;1144.0 2 267.1204:[C]1[C][C]2C34[C]OC([C]([C][C]3[C]C(=O)O2)[O])([C]4[C]1[C])[O];327.1436:[C]1[C][C]2C34[C]OC([C]([C][C]3[C]C(=O)O2)[O])([C]4C1([C])[C]([C][O])[O])[O] 382.1991533 CNP0235502 C20H30O7 267.1204:[C14H17O5+H]+H+;327.1436:[C16H21O7+H]+H+ UHFFFAOYSA JDJXPFSXCMQREH 183.81952044801403 267.1204_999.0;327.1436_927.6 2 9 1077 1077_CNP0235502 0.7238442697812048 0.5762998486305392 InChI=1S/C21H26N4O3/c1-21-19-16(15-4-2-3-5-17(15)22-19)6-7-25(21)18(26)14-24(20(21)27)9-8-23-10-12-28-13-11-23/h2-5,22H,6-14H2,1H3 2141.0;1670.0;1320.0;1672.0 2 91.0548:[c][c][c][c][c][C][C];169.0472:[c]([c])c1[c]c([C]([C])[C]=O)nc1[c][c];267.1204:[c]1[c][c]c2c3[C][C][N]C([C])(c3nc2[c]1)C([N][C][C][N])=O;327.1436:[C]1[C]c2c([c])[c]nc2[C]3C(N([C][C]N4[C][C]O[C][C]4)[C]C(N13)=O)=O 382.200490692 CNP0370394 C21H26N4O3 91.0548:[C7H7]+;169.0472:[C11H8NO-H]+;267.1204:[C15H16N4O-H]+;327.1436:[C17H20N4O3-H]+ UHFFFAOYSA OFKLLQNANHTPDU 181.20030443892747 91.0548_342.5;169.0472_378.2;267.1204_999.0;327.1436_927.6 4 9 1077 1077_CNP0370394 0.7252055404764942 0.5681984203050856 InChI=1S/C23H28NO4/c1-5-15-6-8-16(9-7-15)19(25)13-18-21-17(10-11-24(18,2)3)12-20-22(23(21)26-4)28-14-27-20/h6-9,12,18H,5,10-11,13-14H2,1-4H3/q+1 696.0;1324.0;2144.0;1101.0 2 91.0548:[c]1[c]c([C])[c][c][c]1;95.0873:[C]([C])c([c][c])[c][c];267.1204:[C]1[C]c2[c][c][c]c(c2[C]([C]C(c([c])[c])=O)[N+]1([C])[C])O[C];327.1436:[c]1[c][c][c][c]c1C([C][C](c2[c][c]c3c(c2O[C])O[C]O3)[N+]([C])[C])=O 382.20128479609 CNP0213031 C23H28NO4+ 91.0548:[C7H6]+H+;95.0873:[C7H9+H]+H+;267.1204:[C17H19NO2-2H]+;327.1436:[C19H19NO4+H]+H+ UHFFFAOYSA QZLXMUPEAKOXGI 178.65305185426917 91.0548_342.5;95.0873_314.0;267.1204_999.0;327.1436_927.6 4 9 1077 1077_CNP0213031 0.765618452015493 0.524419953106175 InChI=1S/C21H26N4O3/c1-24-20(28)25(19(27)21(24)10-5-2-6-11-21)14-18(26)22-12-9-15-13-23-17-8-4-3-7-16(15)17/h3-4,7-8,13,23H,2,5-6,9-12,14H2,1H3,(H,22,26) 1773.0;1353.0;1001.0;696.0 2 91.0548:[c]1[c][c]c([c])[c][c]1;95.0873:[C]1[C][C][C][C]([C]1)[C];169.0472:C([C]N1C([C]N([C])C1=O)=O)(=[N])[O];327.1436:[c]1[c][c]c2c([C][C]N=C([C]N3C([C]([C])N([C])C3=O)=O)[O])[c]nc2[c]1 382.200490692 CNP0398263 C21H26N4O3 91.0548:[C7H4+2H]+H+;95.0873:[C7H10]+H+;169.0472:[C6H6N3O3]+H+;327.1436:[C17H18N4O3]+H+ UHFFFAOYSA TULIRIAQOZSACD 164.88821814285555 91.0548_342.5;95.0873_314.0;169.0472_378.2;327.1436_927.6 4 9 1077 1077_CNP0398263 0.6948199419376694 0.52393382874881 InChI=1S/C21H26N4O3/c26-19(23-15-5-1-2-6-15)10-9-18-20(27)25(21(28)24-18)12-11-14-13-22-17-8-4-3-7-16(14)17/h3-4,7-8,13,15,18,22H,1-2,5-6,9-12H2,(H,23,26)(H,24,28) 1773.0;610.0;696.0 2 91.0548:[c]1[c][c]c([c])[c][c]1;169.0472:[C]([C][C]1C([N]C(=N1)[O])=O)C(=[N])[O];327.1436:[c]1[c][c]c2c([C][C]N3C([C]([C][C]C(=N[C])[O])N=C3[O])=O)[c]nc2[c]1 382.200490692 CNP0112445 C21H26N4O3 91.0548:[C7H4+2H]+H+;169.0472:[C6H7N3O3]+;327.1436:[C17H18N4O3]+H+ UHFFFAOYSA ZSWRAUYXPNQTLD 164.7353708329716 91.0548_342.5;169.0472_378.2;327.1436_927.6 3 9 1077 1077_CNP0112445 0.6924672653985621 0.5186862231900969 InChI=1S/C23H28NO4/c1-14-6-7-17(15(2)10-14)19(25)12-18-21-16(8-9-24(18,3)4)11-20-22(23(21)26-5)28-13-27-20/h6-7,10-11,18H,8-9,12-13H2,1-5H3/q+1 696.0;1324.0;2144.0;1529.0 2 91.0548:[c]1[c][c][c]c([C])[c]1;95.0873:[c][c]c([C])[c][c][C];267.1204:[c]([c])[c]C([C][C]1c2c([C][C][N+]1([C])[C])[c][c][c]c2O[C])=O;327.1436:[C]1[C]c2[c]c3c(c(c2[C]([C]C(c([c])c([C])[c])=O)[N+]1[C])O[C])O[C]O3 382.20128479609 CNP0369182 C23H28NO4+ 91.0548:[C7H6]+H+;95.0873:[C7H9+H]+H+;267.1204:[C17H19NO2-2H]+;327.1436:[C19H21NO4]+ UHFFFAOYSA SCKGIUIRENIDOM 163.08541772770224 91.0548_342.5;95.0873_314.0;267.1204_999.0;327.1436_927.6 4 9 1077 1077_CNP0369182 0.7350969949870664 0.4985440364958367 InChI=1S/C21H26N4O3/c1-25-12-15(16-4-2-3-5-17(16)25)10-23-13-21(8-18(26)19(27)9-21)14-28-20-11-22-6-7-24-20/h2-7,11-12,18-19,23,26-27H,8-10,13-14H2,1H3 1773.0;2020.0;1529.0 2 91.0548:[c]1[c][c]c([c])[c][c]1;267.1204:[c]([c])c1[c]c([C][N][C][C][C]Oc2[c]n[c][c]n2)[c]n1[C];327.1436:[c]1[c][c]c2c([C][N][C]C3([C][C]([C]([C]3)[O])[O])[C]O[c]n[c])[c]nc2[c]1 382.200490692 CNP0011473 C21H26N4O3 91.0548:[C7H4+2H]+H+;267.1204:[C15H16N4O-H]+;327.1436:[C18H21N3O3]+ UHFFFAOYSA SDKBPGPFVBXZCV 156.75230768136333 91.0548_342.5;267.1204_999.0;327.1436_927.6 3 9 1077 1077_CNP0011473 0.6734979132111867 0.4895690349398834 InChI=1S/C27H26O2/c1-14(2)19-9-7-15(3)23-21(12-19)17(5)11-22(23)26-18(6)25-20(13-28)10-8-16(4)24(25)27(26)29/h7-14H,1-6H3 1144.0;1224.0;696.0;896.0 2 91.0548:[c]1[c]c([C])[c][c][c]1;95.0873:[c]([c])c([c])[C]([C])[C];171.032:[c]1[c][c]c2c(C([C])=[C]C2=O)c1[C]=O;327.1436:[c]1[c][c]c2-c([c][c]1)c([C])[c]c2C3=C([C])c4c([c][c]c([C])c4C3=O)[C]=O 382.193280072 CNP0233877 C27H26O2 91.0548:[C7H5+H]+H+;95.0873:[C7H10]+H+;171.032:[C11H6O2]+H+;327.1436:[C23H16O2+2H]+H+ UHFFFAOYSA AXGLILFVSXFQKJ 153.9303860408439 91.0548_342.5;95.0873_314.0;171.032_342.5;327.1436_927.6 4 9 1077 1077_CNP0233877 0.6863063522811661 0.3555792042978085 InChI=1S/C20H30O7/c1-25-16-5-6-20(24,10-15(16)23)19-14(11-22)13-8-12(4-3-7-21)9-17(26-2)18(13)27-19/h8-9,14-16,19,21-24H,3-7,10-11H2,1-2H3 1920.0;696.0 2 169.0472:[C]1([C][O])[c]c([c]O[C])O[C]1[C][O];267.1204:[C]([C][C][O])c1[c]c2[C]([C][O])[C]([C][O])Oc2c([c]1)O[C] 382.1991533 CNP0268099 C20H30O7 169.0472:[C8H9O4]+;267.1204:[C14H18O5]+H+ UHFFFAOYSA XYLIIEXXYHZFME 111.80127883778204 169.0472_378.2;267.1204_999.0 2 9 1077 1077_CNP0268099 0.6777327479533779 0.332660045600515 InChI=1S/C24H30O2S/c1-23-9-7-17(25)14-16(23)5-6-19-20(23)8-10-24(2)21(19)13-15(22(24)26)12-18-4-3-11-27-18/h3-5,11-12,17,19-21,25H,6-10,13-14H2,1-2H3 1520.0;1392.0;1492.0 2 91.0548:[C]1[C][C][C][C][C]1[C];95.0873:[C][C]=C([C])[C]([C])[C];327.1436:[c]1[c][c]sc1[C]=[C]C([C]([C])[C][C][C]C2([C])[C][C][C]([C]C2=[C])[O])=O 382.1966512 CNP0359139 C24H30O2S 91.0548:[C7H9-2H]+;95.0873:[C7H10]+H+;327.1436:[C20H24O2S-H]+ UHFFFAOYSA IWWSCPLMANPYFX 104.59503274331864 91.0548_342.5;95.0873_314.0;327.1436_927.6 3 9 1077 1077_CNP0359139 0.5681141902524334 0.1143670719000954 InChI=1S/C27H26O2/c28-26(20-17-23-12-6-2-7-13-23)25(19-16-22-10-4-1-5-11-22)27(29)21-18-24-14-8-3-9-15-24/h1-15,17,20,25H,16,18-19,21H2 348.0;1772.0;796.0 2 91.0548:[c]1[c][c][c]c([c]1)[C];95.0873:[c]([c])c([c][c])[C][C];171.032:[c]1[c][c][c]c([c]1)[C]=[C]C([C][C]=O)=O 382.193280072 CNP0214097 C27H26O2 91.0548:[C7H7]+;95.0873:[C7H8+2H]+H+;171.032:[C11H8O2-H]+ UHFFFAOYSA AWGSTXSDMXZTDP 35.9593157890478 91.0548_342.5;95.0873_314.0;171.032_342.5 3 9 1077 1077_CNP0214097 0.47358026371853534 0.0219071422427935 InChI=1S/C20H30O7/c21-17(11-6-2-1-5-9-16-20(25,26)27)12-7-3-4-8-13-18(22)14-10-15-19(23)24/h2-4,6-8,12-13,18,22,25-27H,1,5,9-11,14-16H2,(H,23,24) 796.0 2 95.0873:[C]([C][C][C][C])=[C][C] 382.1991532999999 CNP0304048 C20H30O7 95.0873:[C7H12-H]+ UHFFFAOYSA QVZXILIWUPKGPA 6.888047694640184 95.0873_314.0 1 9 1077 1077_CNP0304048 0.3636452908264188 1.0 InChI=1S/C28H41NO5/c1-15(2)7-6-8-21(30)24-18-9-11-19-12-14-22-23(20(13-10-18)29(19)24)16(3)26(33-22)27-25(32-5)17(4)28(31)34-27/h14-16,18-21,23-24,30H,6-13H2,1-5H3 1604.0;1101.0;1068.0;1406.0;360.0 2 195.1007:[C]1([C])[C]C(=[C])OC1=C(C(=[C][C])O[C])[O];301.1424:[C]=1[C][C]([C])[N][C]([C])[C]2[C]([C])C(=C3C(=C([C])C(=O)O3)O[C])OC12;410.2905:[C]([C][C][C][C]1[C]2[C][C][C]3[C][C]=C4[C]([C]([C])C(=[C]C(=[C][C])O[C])O4)[C]([C][C]2)N31)[C]([C])[C];446.3092:[C]([C][C][C]([C][C]([C][C])[C][C][C][C]1[C]([C])C(=C2C(=C([C])C(=O)O2)O[C])OC1=[C][C])[O])[C]([C])[C];454.282:[C]([C][C][C][C]1[C]2[C][C][C]3[C][C]=C4[C]([C]([C])C(=C5C(=C([C])C(=O)O5)O[C])O4)[C]([C][C]2)N31)[C]([C])[C] 471.298473412 CNP0055771 C28H41NO5 195.1007:[C11H12O3+2H]+H+;301.1424:[C17H20NO4-H]+;410.2905:[C27H39NO2]+H+;446.3092:[C27H40O5+H]+H+;454.282:[C28H39NO4]+H+ UHFFFAOYSA SWKIBYOFRNTIGC 275.38188027120384 195.1007_224.8;301.1424_999.0;410.2905_258.1;446.3092_174.8;454.282_233.1 5 9 1084 1084_CNP0055771 1.0 0.9738204373202451 InChI=1S/C28H41NO5/c1-16(2)8-7-14-28(31)15-13-19-11-12-21-23(20-9-6-10-22(28)29(19)20)17(3)25(33-21)26-24(32-5)18(4)27(30)34-26/h12,16-17,19-20,22-23,31H,6-11,13-15H2,1-5H3 1604.0;1406.0;1068.0;1406.0;360.0 2 195.1007:[C]1([C])[C]C(=[C])OC1=C(C(=[C][C])O[C])[O];301.1424:[C]([C][C][C][C])=C1[C]([C]([C])C(=C2C(=C([C])C(=O)O2)O[C])O1)[C][C];410.2905:[C]([C][C][C]1[C][C][C]2[C][C]=C3[C]([C]([C])C(=[C]C(=[C][C])O[C])O3)[C]4[C][C][C][C]1N24)[C]([C])[C];446.3092:[C]([C][C]C([C][C])([C][C][C][C][C][C]1[C]([C])C(=C2C(=C([C])C(=O)O2)O[C])OC1=[C][C])[O])[C]([C])[C];454.282:[C]([C][C][C]1[C][C][C]2[C][C]=C3[C]([C]([C])C(=C4C(=C([C])C(=O)O4)O[C])O3)[C]5[C][C][C][C]1N25)[C]([C])[C] 471.298473412 CNP0006414 C28H41NO5 195.1007:[C11H12O3+2H]+H+;301.1424:[C18H22O4-H]+;410.2905:[C27H39NO2]+H+;446.3092:[C27H40O5+H]+H+;454.282:[C28H39NO4]+H+ UHFFFAOYSA KOKAENBNOOJAOU 268.1725030757751 195.1007_224.8;301.1424_999.0;410.2905_258.1;446.3092_174.8;454.282_233.1 5 9 1084 1084_CNP0006414 0.9829500752863533 0.931446250763063 InChI=1S/C28H41NO5/c1-6-21(14-22-11-12-29-18-22)7-9-26(34-20(4)30)17-25(31)15-24(13-19(2)3)23-8-10-27(32)28(16-23)33-5/h8,10-12,16,18-19,21,24,26,29,32H,6-7,9,13-15,17H2,1-5H3 896.0;908.0;1786.0;2650.0;360.0 2 195.1007:[c]1[c]c([c]c(c1[O])O[C])[C]([C])[C][C]=O;301.1424:[c]1[c]c([c][c]c1[O])[C]([C][C]([C])[C])[C]C([C][C]([C])OC([C])=O)=O;436.2664:[C]([C])[C]([C][C][C]([C]C([C][C]([C][C]([C])[C])c1[c][c][c]c([c]1)O[C])=O)OC([C])=O)[C]c([c][c])[c];446.3092:[C]([C])[C]([C][C][C]([C]C([C][C]([C][C]([C])[C])[c][c]c(c([c])[O])O[C])=O)OC([C])=O)[C]c([c][c])[c];454.282:[C]([C])[C]([C][C][C]([C]C([C][C]([C][C]([C])[C])c1[c][c][c]c([c]1)O[C])=O)OC([C])=O)[C]c2[c][c]n[c]2 471.2984734120001 CNP0312659 C28H41NO5 195.1007:[C11H12O3+2H]+H+;301.1424:[C18H23O4-2H]+;436.2664:[C28H38O4-2H]+;446.3092:[C27H39O5+2H]+H+;454.282:[C28H39NO4]+H+ UHFFFAOYSA GEFMRWSYXKTVOV 256.5034199066955 195.1007_224.8;301.1424_999.0;436.2664_166.5;446.3092_174.8;454.282_233.1 5 9 1084 1084_CNP0312659 0.9722497014547522 0.931446250763063 InChI=1S/C28H41NO5/c1-6-7-8-23(14-21-11-12-29-18-21)27(34-20(4)30)17-25(31)15-24(13-19(2)3)22-9-10-26(32)28(16-22)33-5/h9-12,16,18-19,23-24,27,29,32H,6-8,13-15,17H2,1-5H3 896.0;908.0;1786.0;2650.0;360.0 2 195.1007:[c]1[c]c([c]c(c1[O])O[C])[C]([C])[C][C]=O;301.1424:[c]1[c]c([c]c([c]1)O[C])[C]([C][C]([C])[C])[C]C([C][C]OC([C])=O)=O;436.2664:[C]([C])[C][C][C]([C]c([c][c])[c])[C]([C]C([C][C]([C][C]([C])[C])c1[c][c][c]c([c]1)O[C])=O)OC([C])=O;446.3092:[C]([C])[C][C][C]([C]c([c][c])[c])[C]([C]C([C][C]([C][C]([C])[C])[c][c]c(c([c])[O])O[C])=O)OC([C])=O;454.282:[C]([C])[C][C][C]([C]c1[c][c]n[c]1)[C]([C]C([C][C]([C][C]([C])[C])c2[c][c][c]c([c]2)O[C])=O)OC([C])=O 471.2984734120001 CNP0420935 C28H41NO5 195.1007:[C11H12O3+2H]+H+;301.1424:[C18H23O4-2H]+;436.2664:[C28H38O4-2H]+;446.3092:[C27H39O5+2H]+H+;454.282:[C28H39NO4]+H+ UHFFFAOYSA IFBFFWUYOXGCDX 256.5034199066955 195.1007_224.8;301.1424_999.0;436.2664_166.5;446.3092_174.8;454.282_233.1 5 9 1084 1084_CNP0420935 0.9542385157933693 0.90171428150111 InChI=1S/C28H41NO5/c1-2-3-6-9-23(30)15-13-22-14-16-25(31)24(22)10-7-4-5-8-11-28(32)29-19-21-12-17-26-27(18-21)34-20-33-26/h12-13,15,17-18,22-24,30H,2-11,14,16,19-20H2,1H3,(H,29,32) 1268.0;1616.0;1172.0;1180.0;360.0 2 195.1007:[C]([C])C(=N[C]c1[c][c]c(c([c]1)[O])[O])[O];301.1424:[C]([C][C][C][C]C([C])=O)[C][C]C(=N[C]c1[c][c]c(c([c]1)[O])[O])[O];337.1657:[C]([C][C][C][C]1[C]([C])[C][C]C1=O)[C][C][C]=N[C]c2[c][c]c3c([c]2)O[C]O3;410.2905:[C]([C])[C][C][C][C][C]=[C][C]1[C][C]C([C]1[C][C][C][C][C][C]C(=N[C]c2[c][c][c][c][c]2)[O])=O;454.282:[C]([C])[C][C][C][C][C]=[C][C]1[C][C]C([C]1[C][C][C][C][C][C]C(=N[C]c2[c][c]c3c([c]2)O[C]O3)[O])=O 471.298473412 CNP0179960 C28H41NO5 195.1007:[C10H10NO3+2H]+H+;301.1424:[C17H21NO4-2H]+;337.1657:[C21H25NO3-2H]+;410.2905:[C27H38NO2+H]+H+;454.282:[C28H39NO4]+H+ UHFFFAOYSA XHAKOHYMDHWIIT 248.31577430717329 195.1007_224.8;301.1424_999.0;337.1657_179.0;410.2905_258.1;454.282_233.1 5 9 1084 1084_CNP0179960 0.9032875453685996 0.8436578051091261 InChI=1S/C23H41N3O7/c1-7-13(2)17(26-22(32)33-23(4,5)6)20(29)24-12-15-8-10-16(11-9-15)19(28)25-18(14(3)27)21(30)31/h13-18,27H,7-12H2,1-6H3,(H,24,29)(H,25,28)(H,26,32)(H,30,31) 896.0;853.0;908.0;720.0;360.0 2 98.0227:[C]([C])([C]N=[C][O])[O];195.1007:[C]1[C][C]([C][C][C]1C(=N[C]C(=O)[O])[O])[C];410.2905:[C]([C])[C]([C])[C](C(=N[C][C]1[C][C][C]([C][C]1)C(=N[C][C][C])[O])[O])N=C([O])OC([C])([C])[C];436.2664:[C]([C])[C]([C])[C](C(=N[C][C]1[C][C][C]([C][C]1)[C]=N[C]([C][C])C(=O)[O])[O])N=C([O])OC([C])([C])[C];454.282:[C]([C])[C]([C])[C](C(=N[C][C]1[C][C][C]([C][C]1)C(=N[C]([C][C])C(=O)[O])[O])[O])N=C([O])OC([C])([C])[C] 471.294450652 CNP0374918 C23H41N3O7 98.0227:[C4H6NO2-2H]+;195.1007:[C10H15NO3-2H]+;410.2905:[C22H37N3O4+2H]+H+;436.2664:[C23H37N3O5]+H+;454.282:[C23H39N3O6]+H+ UHFFFAOYSA LIGPOFQPSUGLLW 232.328072676428 98.0227_187.3;195.1007_224.8;410.2905_258.1;436.2664_166.5;454.282_233.1 5 9 1084 1084_CNP0374918 0.841493063772927 0.8006532210790652 InChI=1S/C29H37N5O/c30-18-24-7-4-8-27(16-24)32-29(35)31-19-28-17-25-11-14-34(28)21-26(25)20-33-12-9-23(10-13-33)15-22-5-2-1-3-6-22/h1-8,16,23,25-26,28H,9-15,17,19-21H2,(H2,31,32,35) 2648.0;348.0;360.0 2 410.2905:[c]([c])c([c][c])[C][C]1[C][C]N([C][C]1)[C][C]2[C]N3[C][C][C]2[C][C]3[C]N=C([N]c([c][c])[c])[O];446.3092:[c]1[c][c][c]c([c]1)[C][C]2[C][C]N([C][C]2)[C][C]3[C]N4[C][C][C]3[C][C]4[C]N=C([N]c5[c][c][c][c][c]5)[O];454.282:[c]1[c][c][c]c([c]1)[C][C]2[C][C]N([C][C]2)[C][C]3[C]N4[C][C][C]3[C][C]4[C]N=[C][N]c5[c][c][c]c([c]5)C#N 471.29981080400006 CNP0212819 C29H37N5O 410.2905:[C25H35N4O+2H]+H+;446.3092:[C28H37N4O]+H+;454.282:[C29H35N5]+H+ UHFFFAOYSA NYKVJOJAYHLLPW 220.48538946594883 410.2905_258.1;446.3092_174.8;454.282_233.1 3 9 1084 1084_CNP0212819 0.8027719181281202 0.7147756541236948 InChI=1S/C30H37N3O2/c1-30(2,3)26-10-8-22(9-11-26)28-18-27(32-35-28)16-25-19-31-14-12-23(25)17-29(34)33-15-13-21-6-4-5-7-24(21)20-33/h4-11,18,23,25,31H,12-17,19-20H2,1-3H3 1660.0;448.0;2384.0;2034.0;843.0 2 195.1007:[C]1[C][C]([C][C]=O)[C]([C]c([c])no)[C][N]1;337.1657:[c]1[c][c]c2[C][C]N([C]c2[c]1)C([C][C]3[C][C][N][C][C]3[C]c4[c][c]on4)=O;410.2905:[c]1[c]c([c][c]c1C([C])([C])[C])-c2[c]c([C][C]3[C][N][C][C][C]3[C]C(N([C][C][c])[C])=O)no2;446.3092:[c]([c])c1[C]N([C][C]c1[c])C([C][C]([C][C])[C]([C]c2[c]c(-c3[c][c]c([c][c]3)C([C])([C])[C])on2)[C])=O;454.282:[c]1[c][c]c2[C][C]N([C]c2[c]1)[C][C][C]3[C][C][N][C][C]3[C]c4[c]c(-c5[c][c]c([c][c]5)C([C])([C])[C])on4 471.288577424 CNP0012771 C30H37N3O2 195.1007:[C10H14N2O2]+H+;337.1657:[C20H24N3O2-H]+;410.2905:[C25H33N3O2+2H]+H+;446.3092:[C29H35N2O2+2H]+H+;454.282:[C30H37N3O-H]+ UHFFFAOYSA JOWPDXAKRRWNHI 196.83626360466275 195.1007_224.8;337.1657_179.0;410.2905_258.1;446.3092_174.8;454.282_233.1 5 9 1084 1084_CNP0012771 0.7604392215001753 0.6618311653709555 InChI=1S/C28H41NO5/c1-7-16(2)12-17(3)13-19(5)25-18(4)8-9-22(33-25)24-26-21(15-29(6)27(24)31)28(32)11-10-20(30)14-23(28)34-26/h13,15-18,22-23,25,32H,7-12,14H2,1-6H3 917.0;1068.0;360.0 2 195.1007:[C]1[C]C([C][C]2C1(c([c]n[C])[c]O2)[O])=O;301.1424:[C]([C][C][C])[C](c1c2c([c]n([C])c1=O)[C]3[C][C]C([C][C]3O2)=O)[O];454.282:[C]([C])[C]([C])[C][C]([C])[C]=C([C])[C]1[C]([C])[C][C][C](c2c3c([c]n([C])c2=O)[C]4[C][C]C([C][C]4O3)=O)O1 471.298473412 CNP0333747 C28H41NO5 195.1007:[C10H12NO3]+H+;301.1424:[C17H19NO4]+;454.282:[C28H39NO4]+H+ UHFFFAOYSA HIEAPHJQEBHMLL 182.25631074193575 195.1007_224.8;301.1424_999.0;454.282_233.1 3 9 1084 1084_CNP0333747 0.7260703667388606 0.5512626980117274 InChI=1S/C24H45NO6Si/c1-13-18(30-32(11,12)22(5,6)7)24(10)19(29-23(8,9)31-24)16(4)20(26)25-17(15(2)3)14-28-21(25)27/h15-19H,13-14H2,1-12H3 1013.0;1651.0;1001.0;820.0 2 98.0227:[C]([C])C([N][C]=O)=O;195.1007:[C]([C])([C])[C]1[C]OC(N1[C][C]([C])[C][O])=O;301.1424:[C]([C])[C](C1([C])[C]([C]([C])C([N]C(=O)O[C])=O)OC([C])([C])O1)[O];454.282:[C]([C])[C](C1([C])[C]([C]([C])C(N([C]([C])[C]([C])[C])[C]=O)=O)OC([C])([C])O1)O[Si]([C])([C])C([C])([C])[C] 471.30161469 CNP0288143 C24H45NO6Si 98.0227:[C4H4NO2]+;195.1007:[C10H15NO3-2H]+;301.1424:[C14H22NO6]+H+;454.282:[C24H45NO5Si-H]+ UHFFFAOYSA RGRCZGBEYSJVDE 151.80775830184632 98.0227_187.3;195.1007_224.8;301.1424_999.0;454.282_233.1 4 9 1084 1084_CNP0288143 0.6511905829025398 0.4370873845546287 InChI=1S/C28H41NO5/c1-10-19(4)26-28(7,34-26)25(31)20(5)16-18(3)13-11-12-17(2)14-15-22-21(6)23(30)24(32-8)27(29-22)33-9/h10-11,13-14,16,20,25-26,31H,12,15H2,1-9H3,(H,29,30) 1585.0;612.0;360.0 2 98.0227:[c]([c][O])c([n])O[C];195.1007:[C]([C])c1c([C])c(c(c(n1)O[C])O[C])[O];454.282:[C]([C])=C([C])[C]1C([C])([C]([C]([C])[C]=C([C])[C]=[C][C]C([C])=[C][C]c2c([C])[c]c(c(n2)O[C])O[C])[O])O1 471.298473412 CNP0185319 C28H41NO5 98.0227:[C4H3NO2]+H+;195.1007:[C10H13NO3]+;454.282:[C28H39NO4]+H+ UHFFFAOYSA LRGJSNFJKBTWRV 120.3659458014764 98.0227_187.3;195.1007_224.8;454.282_233.1 3 9 1084 1084_CNP0185319 0.6009507912830374 0.4206390650746613 InChI=1S/C28H41NO5/c1-27-14-13-24-28(2,19-33-26(34-24)18-32-20-9-5-3-6-10-20)23(27)12-11-22(30)21(27)17-25(31)29-15-7-4-8-16-29/h3,5-6,9-10,21-24,26,30H,4,7-8,11-19H2,1-2H3 1406.0;1256.0;360.0 2 98.0227:[C]([C]C([N])=O)[C][O];195.1007:[C]1[C][C]2C([C])([C]O[C]([C][O])O2)[C][C]1[C];454.282:[c]1[c][c][c]c([c]1)O[C][C]2O[C]C3([C])[C]4[C][C][C][C]([C]C(N5[C][C][C][C][C]5)=O)C4([C])[C][C][C]3O2 471.298473412 CNP0011943 C28H41NO5 98.0227:[C4H5NO2-H]+;195.1007:[C11H17O3-2H]+;454.282:[C28H39NO4]+H+ UHFFFAOYSA RRKFWSZOPMXRGB 115.8363766557815 98.0227_187.3;195.1007_224.8;454.282_233.1 3 9 1084 1084_CNP0011943 0.5880919203976315 0.3783468298322868 InChI=1S/C29H37N5O/c1-21(2)26-18-24(19-28-31-32-29(35-28)23-9-5-4-6-10-23)22(3)17-25(26)20-33-13-15-34(16-14-33)27-11-7-8-12-30-27/h4-12,17,21,24-26H,13-16,18-20H2,1-3H3 2282.0;1325.0;1586.0 2 195.1007:[c]1[c][c][c]c([c]1)-[c]nn[c][C][C]C([C])=[C];446.3092:[c]1[c][c][c]c([c]1)-c2nnc([C][C]3[C][C]([C]([C])[C])[C]([C]=C3[C])[C]N4[C][C]N([C][C]4)[c][c][c][c])o2;454.282:[c]1[c][c][c]c([c]1)-[c]nn[c][C][C]2[C][C]([C]([C])[C])[C]([C]=C2[C])[C]N3[C][C]N([C][C]3)c4[c][c][c][c]n4 471.29981080400006 CNP0192893 C29H37N5O 195.1007:[C13H12N2-H]+;446.3092:[C28H36N4O+H]+H+;454.282:[C29H37N5-H]+ UHFFFAOYSA ODPZUXQLIQVUEZ 104.18986139386432 195.1007_224.8;446.3092_174.8;454.282_233.1 3 9 1084 1084_CNP0192893 0.5322912923827838 1.0 InChI=1S/C24H44O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(25)24(2,27-3)28-23(21)26/h20,22,25H,4-19H2,1-3H3 1044.0;348.0;1244.0;1256.0;1044.0;1244.0;1044.0;1056.0;796.0;1056.0;1244.0;1044.0;1144.0;1056.0;1044.0;1056.0;796.0;708.0;796.0;348.0;796.0;796.0;1256.0;796.0;1056.0;808.0;360.0 2 81.0699:[C]([C])[C][C][C]=[C];85.1003:[C]([C])[C][C][C][C];93.07:[C]([C])[C][C][C][C]=[C];95.0192:[C]([C])[C]=[C]C(=O)[O];95.0852:[C]([C])[C][C][C][C]=[C];107.0853:[C]([C])[C][C][C][C][C]=[C];109.1007:[C]([C])[C][C][C][C][C]=[C];111.0444:[C]([C])[C][C]=[C]C(=O)[O];111.1165:[C]([C])[C][C][C][C][C][C];113.0595:[C](=[C])[C]([C]([C])O[C])[O];121.0995:[C]([C])[C][C][C][C][C][C]=[C];123.1159:[C]([C])[C][C][C][C][C][C]=[C];127.1156:[C]([C])[C][C][C][C]=[C][C][O];129.0556:[C](=[C])[C](C([C])(O[C])[O])[O];153.1297:[C]([C])[C][C][C][C][C][C]=[C][C][O];165.1263:[C]([C])[C][C][C][C][C][C][C]=[C][C]=O;197.0803:[C]([C])[C][C][C]=C1[C]([C](O[C])OC1=O)[O];223.1301:[C]([C])[C][C][C][C][C][C]=C1[C]([C]([C])OC1=O)[O];225.1084:[C]([C])[C][C][C][C][C]=C1[C]([C](O[C])OC1=O)[O];227.1259:[C]([C])[C][C][C][C]=C1[C](C([C])(O[C])OC1=O)[O];239.1245:[C]([C])[C][C][C][C][C][C]=C1[C]([C](O[C])OC1=O)[O];253.137:[C]([C])[C][C][C][C][C][C][C]=C1[C]([C](O[C])OC1=O)[O];263.2058:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C]=[C]C(=O)[O];296.2937:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]=[C][C][O];353.3197:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]=[C][C](C([C])(O[C])[O])[O];354.3377:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]=[C][C]([C]([C])O[C])[O];364.2868:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]=C1[C]([C]([C])OC1=O)[O] 396.323959888 CNP0193009 C24H44O4 81.0699:[C6H9]+;85.1003:[C6H13]+;93.07:[C7H11-2H]+;95.0192:[C5H5O2-2H]+;95.0852:[C7H11]+;107.0853:[C8H13-2H]+;109.1007:[C8H13]+;111.0444:[C6H7O2]+;111.1165:[C8H16-H]+;113.0595:[C6H9O2]+;121.0995:[C9H15-2H]+;123.1159:[C9H15]+;127.1156:[C8H13O+H]+H+;129.0556:[C6H9O3]+;153.1297:[C10H17O]+;165.1263:[C11H17O]+;197.0803:[C10H14O4-H]+;223.1301:[C13H19O3]+;225.1084:[C12H18O4-H]+;227.1259:[C12H19O4]+;239.1245:[C13H20O4-H]+;253.137:[C14H22O4-H]+;263.2058:[C17H29O2-2H]+;296.2937:[C20H38O+H]+H+;353.3197:[C22H41O3]+;354.3377:[C23H44O2+H]+H+;364.2868:[C23H40O3]+ UHFFFAOYSA IYVZSZAMCRNRDJ 365.2899641217092 81.0699_86.8;85.1003_86.8;93.07_145.8;95.0192_196.5;95.0852_180.1;107.0853_65.5;109.1007_101.5;111.0444_80.2;111.1165_70.4;113.0595_95.0;121.0995_81.9;123.1159_163.8;127.1156_73.7;129.0556_68.8;153.1297_111.4;165.1263_78.6;197.0803_196.5;223.1301_150.7;225.1084_129.4;227.1259_113.0;239.1245_65.5;253.137_67.1;263.2058_68.8;296.2937_294.8;353.3197_81.9;354.3377_103.2;364.2868_96.6 27 63 1609 1609_CNP0193009 0.797141812748006 0.8357894855290047 InChI=1S/C24H44O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(2)20-24(3)21(27-28-23)19-22(25)26-24/h21H,4-20H2,1-3H3 1054.0;796.0;1256.0;348.0;348.0;796.0;796.0;1256.0;1268.0;1256.0;594.0;1256.0;808.0;796.0;708.0;1256.0;842.0;494.0;808.0;808.0;1042.0;954.0;796.0 2 81.0699:[C]([C])[C][C][C][C];85.1003:[C]([C])[C][C][C][C];95.0192:[C]1[C]C(=O)O[C]1[C];95.0852:[C]([C])[C][C][C][C][C];109.1007:[C]([C])[C][C][C][C][C][C];111.0444:[C]1[C]C(=O)OC1([C])[C];111.1165:[C]([C])[C][C][C][C][C][C];113.0595:[C]1[C]C(=O)OC1([C])[C];123.1159:[C]([C])[C][C][C][C][C][C][C];127.1156:[C]([C])[C][C][C][C][C]([C])[O];129.0556:[C]1([C]C(=O)OC1([C])[C])[O];153.1297:[C]([C])[C][C][C][C][C][C][C]([C])[O];197.0803:[C]([C])[C][C]1[C]C2([C])[C]([C]C(=O)O2)OO1;223.1301:[C]([C])[C][C][C]C([C])([C]C1([C])[C][C]C(=O)O1)[O];225.1084:[C]([C])[C][C][C][C]1[C]C2([C])[C]([C]C(=O)O2)OO1;227.1259:[C]([C])[C][C]C1([C])[C]C2([C])[C]([C]C(=O)O2)OO1;239.1245:[C]([C])[C][C][C][C][C]1[C]C2([C])[C]([C]C(=O)O2)OO1;253.137:[C]([C])[C][C][C][C][C][C]1[C]C2([C])[C]([C]C(=O)O2)OO1;263.2058:[C]([C])[C][C][C][C][C][C][C][C]([C])[C]C1([C])[C][C]C(=O)O1;284.297:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C]C([C])([C])[O];353.3197:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C]C1([C])[C]C([C])([C]OO1)[O];354.3377:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C]C1([C])[C][C]([C])[C]([C])OO1;364.2868:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C]C([C])([C]C1([C])[C][C]C(=O)O1)[O] 396.323959888 CNP0079571 C24H44O4 81.0699:[C6H11-2H]+;85.1003:[C6H13]+;95.0192:[C5H5O2-2H]+;95.0852:[C7H13-2H]+;109.1007:[C8H15-2H]+;111.0444:[C6H8O2-H]+;111.1165:[C8H16-H]+;113.0595:[C6H8O2]+H+;123.1159:[C9H17-2H]+;127.1156:[C8H15O]+;129.0556:[C6H8O3]+H+;153.1297:[C10H19O-2H]+;197.0803:[C10H14O4-H]+;223.1301:[C13H21O3-2H]+;225.1084:[C12H18O4-H]+;227.1259:[C12H19O4]+;239.1245:[C13H20O4-H]+;253.137:[C14H22O4-H]+;263.2058:[C17H29O2-2H]+;284.297:[C19H38O+H]+H+;353.3197:[C22H42O3-H]+;354.3377:[C23H44O2+H]+H+;364.2868:[C23H41O3-H]+ UHFFFAOYSA RQLPMLXGGRXMIS 305.3055111821919 81.0699_86.8;85.1003_86.8;95.0192_196.5;95.0852_180.1;109.1007_101.5;111.0444_80.2;111.1165_70.4;113.0595_95.0;123.1159_163.8;127.1156_73.7;129.0556_68.8;153.1297_111.4;197.0803_196.5;223.1301_150.7;225.1084_129.4;227.1259_113.0;239.1245_65.5;253.137_67.1;263.2058_68.8;284.297_78.6;353.3197_81.9;354.3377_103.2;364.2868_96.6 23 63 1609 1609_CNP0079571 0.7508151610261374 0.830829695036902 InChI=1S/C24H44O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(24(27)28-3)23(26)21(2)25/h20,23,26H,4-19H2,1-3H3 708.0;796.0;1160.0;348.0;348.0;796.0;796.0;1160.0;1160.0;796.0;796.0;796.0;696.0;1160.0;696.0;348.0;360.0;796.0 2 81.0699:[C]([C])[C][C][C][C];85.1003:[C]([C])[C][C][C][C];95.0852:[C]([C])[C][C][C][C][C];109.1007:[C]([C])[C][C][C][C][C][C];111.0444:[C]([C])[C]=[C]C(=O)O[C];111.1165:[C]([C])[C][C][C][C][C][C];113.0595:[C]([C])[C]=[C]C(=O)O[C];123.1159:[C]([C])[C][C][C][C][C][C][C];129.0556:[C]([C])=C([C][O])C(=O)O[C];197.0803:[C]([C])[C][C][C]=C([C]([C]=O)[O])C(=O)O[C];223.1301:[C]([C])[C][C][C][C][C][C]=C([C](C([C])=O)[O])[C]=O;225.1084:[C]([C])[C][C][C][C][C]=C([C]([C]=O)[O])C(=O)O[C];227.1259:[C]([C])[C][C][C][C]=C([C](C([C])=O)[O])C(=O)O[C];239.1245:[C]([C])[C][C][C][C][C][C]=C([C]([C]=O)[O])C(=O)O[C];253.137:[C]([C])[C][C][C][C][C][C][C]=C([C]([C]=O)[O])C(=O)O[C];296.2937:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]=[C][C][O];353.3197:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]=C([C][O])C(=O)O[C];364.2868:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]=C([C](C([C])=O)[O])[C]=O 396.32395988799993 CNP0167308 C24H44O4 81.0699:[C6H11-2H]+;85.1003:[C6H13]+;95.0852:[C7H13-2H]+;109.1007:[C8H15-2H]+;111.0444:[C6H8O2-H]+;111.1165:[C8H16-H]+;113.0595:[C6H8O2]+H+;123.1159:[C9H17-2H]+;129.0556:[C6H8O3]+H+;197.0803:[C10H14O4-H]+;223.1301:[C13H19O3]+;225.1084:[C12H18O4-H]+;227.1259:[C12H19O4]+;239.1245:[C13H20O4-H]+;253.137:[C14H22O4-H]+;296.2937:[C20H38O+H]+H+;353.3197:[C22H41O3]+;364.2868:[C23H40O3]+ UHFFFAOYSA HLICNYYAPSKSMY 303.4937494912805 81.0699_86.8;85.1003_86.8;95.0852_180.1;109.1007_101.5;111.0444_80.2;111.1165_70.4;113.0595_95.0;123.1159_163.8;129.0556_68.8;197.0803_196.5;223.1301_150.7;225.1084_129.4;227.1259_113.0;239.1245_65.5;253.137_67.1;296.2937_294.8;353.3197_81.9;364.2868_96.6 18 63 1609 1609_CNP0167308 1.0 0.7303074973772131 InChI=1S/C24H44O4/c1-18(2)11-8-12-19(3)13-9-14-20(4)15-10-16-21(5)24(28-23(7)26)17-27-22(6)25/h18-20,24H,5,8-17H2,1-4,6-7H3 1291.0;796.0;348.0;696.0;796.0;796.0;796.0;796.0;796.0;820.0;696.0;696.0;796.0;708.0;360.0;1191.0;796.0 2 85.1003:[C]([C][C])[C]([C])[C];95.0852:[C]([C][C][C]=[C])[C][C];109.1007:[C]([C][C][C]=[C])[C]([C])[C];111.0444:C(=[C])([C])[C]OC([C])=O;111.1165:[C]([C][C][C]=[C])[C]([C])[C];113.0595:C(=[C])([C])[C]OC([C])=O;123.1159:[C]([C])[C]([C])[C][C][C][C]=[C];129.0556:[C](=[C])[C]([C][O])OC([C])=O;197.0803:[C][C][C]C(=[C])[C]([C]O[C]=O)OC([C])=O;223.1301:[C]([C][C]C(=[C])[C]([C]O[C][C])OC([C])=O)[C][C];225.1084:[C]([C][C]C(=[C])[C]([C]OC([C])=O)OC([C])=O)[C];227.1259:[C]([C][C]C(=[C])[C]([C]OC([C])=O)OC([C])=O)[C];239.1245:[C]([C][C]C(=[C])[C]([C]OC([C])=O)OC([C])=O)[C][C];253.137:[C]([C])[C][C][C][C]C(=[C])[C]([C]OC([C])=O)OC([C])=O;296.2937:[C]([C][C][C]([C])[C][C][C][C]([C])[C][C][C]C(=[C])[C]([C])[O])[C]([C])[C];353.3197:[C]([C][C][C]([C])[C][C][C][C]([C])[C][C][C]C(=[C])[C]([C][O])OC([C])=O)[C]([C])[C];364.2868:[C]([C][C][C]([C])[C][C][C][C]([C])[C][C][C]C(=[C])[C]([C]O[C][C])OC([C])=O)[C][C] 396.323959888 CNP0368370 C24H44O4 85.1003:[C6H13]+;95.0852:[C7H12-H]+;109.1007:[C8H14-H]+;111.0444:[C6H8O2-H]+;111.1165:[C8H14]+H+;113.0595:[C6H8O2]+H+;123.1159:[C9H16-H]+;129.0556:[C6H8O3]+H+;197.0803:[C10H14O4-H]+;223.1301:[C13H21O3-2H]+;225.1084:[C12H18O4-H]+;227.1259:[C12H18O4]+H+;239.1245:[C13H20O4-H]+;253.137:[C14H22O4-H]+;296.2937:[C20H38O+H]+H+;353.3197:[C22H41O3]+;364.2868:[C23H41O3-H]+ UHFFFAOYSA FKUXBFQXDAAQNC 266.7739995147374 85.1003_86.8;95.0852_180.1;109.1007_101.5;111.0444_80.2;111.1165_70.4;113.0595_95.0;123.1159_163.8;129.0556_68.8;197.0803_196.5;223.1301_150.7;225.1084_129.4;227.1259_113.0;239.1245_65.5;253.137_67.1;296.2937_294.8;353.3197_81.9;364.2868_96.6 17 63 1609 1609_CNP0368370 0.661099374105884 0.6455889471820407 InChI=1S/C24H44O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-23(26)28-21-20-24(27)18-16-22(25)17-19-24/h27H,2-21H2,1H3 708.0;1244.0;348.0;348.0;1244.0;1244.0;1244.0;796.0;348.0;708.0;1044.0;796.0;808.0;1539.0;708.0;1244.0 2 85.1003:[C]([C])[C][C][C][C];111.0444:[C]([C][C]=O)C([C])([C])[O];111.1165:[C]([C])[C][C][C][C][C][C];113.0595:[C]1[C]C([C][C][C]1[O])=O;127.1156:[C]([C])[C][C][C][C][C][C]=O;129.0556:[C]([C])C(=O)O[C][C][C][O];153.1297:[C]([C])[C][C][C][C][C][C][C][C]=O;197.0803:[C]([C])[C]C(=O)O[C][C][C]([C][C][C]=O)[O];223.1301:[C]([C])[C][C]C(=O)O[C][C][C]1[C][C]C([C][C]1)=O;225.1084:[C]([C])[C][C][C]C(=O)O[C][C][C]([C][C][C]=O)[O];227.1259:[C]([C])[C]C(=O)O[C][C]C1([C][C]C([C][C]1)=O)[O];239.1245:[C]([C])[C][C][C][C]C(=O)O[C][C][C]([C][C][C]=O)[O];253.137:[C]([C])[C][C][C][C][C]C(=O)O[C][C][C]([C][C][C]=O)[O];353.3197:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C]C(=O)O[C][C]C([C])([C][C])[O];354.3377:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C]O[C][C]C([C][C])([C][C])[O];364.2868:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C]C(=O)O[C][C][C]1[C][C]C([C][C]1)=O 396.323959888 CNP0237183 C24H44O4 85.1003:[C6H13]+;111.0444:[C6H9O2-2H]+;111.1165:[C8H16-H]+;113.0595:[C6H9O2]+;127.1156:[C8H14O]+H+;129.0556:[C6H9O3]+;153.1297:[C10H18O-H]+;197.0803:[C10H15O4-2H]+;223.1301:[C13H19O3]+;225.1084:[C12H19O4-2H]+;227.1259:[C12H19O4]+;239.1245:[C13H21O4-2H]+;253.137:[C14H23O4-2H]+;353.3197:[C22H42O3-H]+;354.3377:[C23H44O2+H]+H+;364.2868:[C23H39O3]+H+ UHFFFAOYSA JSACHQCEFFDLGV 235.82716335349963 85.1003_86.8;111.0444_80.2;111.1165_70.4;113.0595_95.0;127.1156_73.7;129.0556_68.8;153.1297_111.4;197.0803_196.5;223.1301_150.7;225.1084_129.4;227.1259_113.0;239.1245_65.5;253.137_67.1;353.3197_81.9;354.3377_103.2;364.2868_96.6 16 63 1609 1609_CNP0237183 0.6662116187393661 0.4831346388206666 InChI=1S/C25H38N4/c1-27-16-9-18-29(23-25-12-6-3-7-13-25)21-20-28(17-8-14-26-15-19-27)22-24-10-4-2-5-11-24/h2-7,10-13,26H,8-9,14-23H2,1H3/p+2 2034.0;1729.0;305.0;405.0;1772.0;1115.0;753.0;1834.0;1015.0;1834.0;1834.0;710.0;710.0;1015.0 2 81.0699:[c]([c])c([c][c])[C];91.0532:[c]1[c][c][c]c([c]1)[C];93.07:[c]1[c][c][c]c([c]1)[C];121.0995:[c]1[c][c][c]c([c]1)[C][N][C];123.1159:[C][C][C]N([C][C])[C][c][c];127.1156:[C]([C][C][N][C][C])[N+][C][C];151.1335:[c]([c])c([c][c])[C][N][C][C][C][N+];153.1297:[c]([c])[c][C]N([C][C][C][N+])[C][C];165.1263:[c]1[c][c][c]c([c]1)[C][N][C][C][C][N+];179.1639:[c]1[c][c][c]c([c]1)[C][N][C][C][C][N+][C];223.1301:[c]1[c][c][c]c([c]1)[C][N][C][C][N][C]c([c][c])[c][c];296.2937:[c]([c])c([c])[C]N1[C][C][C][N+][C][C][N+]([C])[C][C][C]N([C][C]1)[C];321.2097:[c]1[c][c][c]c([c]1)[C][N][C][C]N([C][C][C][N+][C][C])[C]c2[c][c][c][c][c]2;364.2868:[c]1[c][c][c]c([c]1)[C]N([C][C][C])[C][C]N([C][C][C][N+][C][C])[C]c2[c][c][c][c][c]2 396.32420012018 CNP0389012 C25H40N4+2 81.0699:[C6H6+2H]+H+;91.0532:[C7H7]+;93.07:[C7H7+H]+H+;121.0995:[C8H9N+H]+H+;123.1159:[C8H13N]+;127.1156:[C7H16N2-H]+;151.1335:[C9H14N2]+H+;153.1297:[C9H16N2]+H+;165.1263:[C10H15N2+H]+H+;179.1639:[C11H17N2+H]+H+;223.1301:[C15H17N2-2H]+;296.2937:[C17H33N4+2H]+H+;321.2097:[C21H29N3-2H]+;364.2868:[C24H35N3-H]+ UHFFFAOYSA SLSGYTRFSSJXKB 176.48423488075622 81.0699_86.8;91.0532_75.3;93.07_145.8;121.0995_81.9;123.1159_163.8;127.1156_73.7;151.1335_88.4;153.1297_111.4;165.1263_78.6;179.1639_93.3;223.1301_150.7;296.2937_294.8;321.2097_212.9;364.2868_96.6 14 63 1609 1609_CNP0389012 0.41545491550997105 0.3875211925737811 InChI=1S/C24H44O4/c1-7-19(25)21(27)16-24(6,28)15-8-10-17(2)12-13-20(26)22-18(3)11-9-14-23(22,4)5/h9,11-12,18-22,25-28H,7-8,10,13-16H2,1-6H3 796.0;896.0;1244.0;796.0;1244.0;796.0;696.0;696.0;348.0;696.0;1056.0;348.0;960.0;708.0 2 81.0699:[C]=[C][C][C]([C])[C];85.1003:[C]([C][C])C([C])=[C];93.07:[C](=[C][C][C]([C])[C])[C];95.0852:[C]([C][C])C([C])=[C][C];107.0853:[C]1=[C][C]C([C])([C])[C][C]1;109.1007:[C]1=[C][C]C([C])([C])[C][C]1;111.1165:[C](=[C][C][C]([C])[C])[C][C];123.1159:[C]1=[C][C]C([C])([C])[C][C]1[C];127.1156:[C]([C][C][C]([C])[O])C([C])=[C];153.1297:[C]1=[C][C]C([C])([C])[C]([C]1[C])[C][O];165.1263:[C]1=[C][C]C([C])([C])[C]([C]1)[C]([C][C])[O];263.2058:[C]([C][C]C([C])([C])[O])C([C])=[C][C][C]([C][C]([C])[C]=[C][C])[O];353.3197:[C]([C])[C][C]([C]C([C])([C][C][C]C([C])=[C][C][C]([C]([C][C])C([C])([C])[C])[O])[O])[O];364.2868:[C]([C][C]C([C])([C][C]([C][C])[O])[O])C([C])=[C][C][C]([C]1[C]([C])[C]=[C][C]C1([C])[C])[O] 396.323959888 CNP0218807 C24H44O4 81.0699:[C6H10-H]+;85.1003:[C6H10+2H]+H+;93.07:[C7H11-2H]+;95.0852:[C7H12-H]+;107.0853:[C8H12-H]+;109.1007:[C8H12]+H+;111.1165:[C8H14]+H+;123.1159:[C9H15]+;127.1156:[C8H14O]+H+;153.1297:[C10H17O]+;165.1263:[C11H17O]+;263.2058:[C17H29O2-2H]+;353.3197:[C22H40O3]+H+;364.2868:[C23H39O3]+H+ UHFFFAOYSA LAWYTMOLUTUILN 141.55760253167844 81.0699_86.8;85.1003_86.8;93.07_145.8;95.0852_180.1;107.0853_65.5;109.1007_101.5;111.1165_70.4;123.1159_163.8;127.1156_73.7;153.1297_111.4;165.1263_78.6;263.2058_68.8;353.3197_81.9;364.2868_96.6 14 63 1609 1609_CNP0218807 0.6249469802998577 1.0 InChI=1S/C26H48O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-22(27)18-19-23(28)20-24(29)21-25-16-14-17-26(30)31-25/h14,17,22-25,27-29H,2-13,15-16,18-21H2,1H3 796.0;1256.0;1044.0;1244.0;1244.0;708.0;708.0 2 101.0598:[C]([C][C]([C])[O])[C][O];109.0657:[C]([C]=[C])[C][C][C]([C])[O];129.0562:[C]([C])([C][C]([C])O[C]=O)[O];197.0782:[C](=[C])C(=O)O[C][C][C]([C][C]([C][C])[O])[O];227.0918:[C](=[C])C(=O)O[C][C][C]([C][C]([C][C][C][O])[O])[O];239.1253:[C]1[C]=[C]C(=O)O[C]1[C][C]([C][C]([C][C][C][C])[O])[O];365.2659:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C]([C][C]([C][C]1[C][C]=[C]C(=O)O1)[O])[O] 440.350174636 CNP0425840 C26H48O5 101.0598:[C5H10O2-H]+;109.0657:[C7H11O-2H]+;129.0562:[C6H9O3]+;197.0782:[C10H15O4-2H]+;227.0918:[C11H17O5-2H]+;239.1253:[C13H19O4]+;365.2659:[C22H37O4]+ UHFFFAOYSA RDKSFIAFDUECDH 180.32775898421025 101.0598_513.8;109.0657_285.4;129.0562_406.7;197.0782_385.3;227.0918_556.6;239.1253_342.5;365.2659_399.6 7 18 1610 1610_CNP0425840 1.0 0.9316681136168088 InChI=1S/C26H48O5/c1-2-3-4-5-8-13-22(27)14-9-6-7-10-15-23(25(29)30)24(28)20-16-17-21-12-11-18-26(21,31)19-20/h20-24,27-28,31H,2-19H2,1H3,(H,29,30) 1156.0;1056.0;696.0;1244.0;808.0;796.0;1244.0;1244.0;708.0 2 93.0701:[C]1[C][C][C]([C])[C]1[C];95.0847:[C]1[C][C][C]([C])[C]1[C];101.0598:[C]([C])[C][C]C(=O)[O];109.0657:[C]1[C][C][C][C]([C]1[C])[O];109.1022:[C]([C])[C][C][C][C][C][C];129.0562:[C]([C])[C][C]([C][O])C(=O)[O];197.0782:[C]1[C][C]([C][C]([C]1)[O])[C]([C]([C])C(=O)[O])[O];239.1253:[C]([C])[C][C]([C]([C]1[C][C][C]([C])[C]([C]1)[O])[O])C(=O)[O];365.2659:[C]([C][C][C][C][C][C][C])[C][C][C]([C]([C]1[C][C][C]2[C][C][C]C2([C]1)[O])[O])C(=O)[O] 440.350174636 CNP0100881 C26H48O5 93.0701:[C7H10-H]+;95.0847:[C7H10]+H+;101.0598:[C5H8O2]+H+;109.0657:[C7H11O-2H]+;109.1022:[C8H14-H]+;129.0562:[C6H10O3-H]+;197.0782:[C10H15O4-2H]+;239.1253:[C13H21O4-2H]+;365.2659:[C22H37O4]+ UHFFFAOYSA YYAHKFXVJRZDQN 168.00562304556567 93.0701_321.1;95.0847_999.0;101.0598_513.8;109.0657_285.4;109.1022_578.0;129.0562_406.7;197.0782_385.3;239.1253_342.5;365.2659_399.6 9 18 1610 1610_CNP0100881 0.8650780896523156 0.8970695913024541 InChI=1S/C26H48O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-22(27)19-23(28)20-24(29)21-25-17-15-18-26(30)31-25/h15,18,22-25,27-29H,2-14,16-17,19-21H2,1H3 796.0;1256.0;1044.0;1244.0;708.0;708.0 2 101.0598:[C]([C])[C]([C][C][O])[O];109.0657:[C]([C]=[C])[C][C][C]([C])[O];129.0562:[C]([C])([C][C]([C])O[C]=O)[O];227.0918:[C](=[C])C(=O)O[C][C][C]([C][C]([C][C]([C])[O])[O])[O];239.1253:[C]([C])[C][C][C]([C][C]([C][C]1[C][C]=[C]C(=O)O1)[O])[O];365.2659:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C]([C][C]([C][C]1[C][C]=[C]C(=O)O1)[O])[O] 440.350174636 CNP0231118 C26H48O5 101.0598:[C5H10O2-H]+;109.0657:[C7H11O-2H]+;129.0562:[C6H9O3]+;227.0918:[C11H17O5-2H]+;239.1253:[C13H19O4]+;365.2659:[C22H37O4]+ UHFFFAOYSA ZRSGGHWJPOEZQF 161.76654905245292 101.0598_513.8;109.0657_285.4;129.0562_406.7;227.0918_556.6;239.1253_342.5;365.2659_399.6 6 18 1610 1610_CNP0231118 0.9543665446765501 0.6149777987788215 InChI=1S/C26H48O5/c1-4-5-6-13-24(28)14-9-12-23(19-25(29)20-27)11-8-7-10-22(16-15-21(2)3)17-18-26(30)31/h9,12,14,21-22,24-25,27-29H,4-8,10-11,13,15-20H2,1-3H3,(H,30,31) 1072.0;696.0;1160.0;708.0;696.0 2 95.0847:[C]([C])[C][C][C][C][C];101.0598:[C]([C][C][C])C(=O)[O];109.0657:[C]([C])[C][C]([C]=[C][C])[O];109.1022:[C]([C])[C][C][C][C][C]=[C];365.2659:[C]([C][C][C]([C][C][C]([C])[C])[C][C]C(=O)[O])[C]C(=[C][C]=[C][C]([C][C])[O])[C][C][O] 440.3501746359999 CNP0101812 C26H48O5 95.0847:[C7H12-H]+;101.0598:[C5H8O2]+H+;109.0657:[C7H11O-2H]+;109.1022:[C8H13]+;365.2659:[C22H37O4]+ UHFFFAOYSA UFKALVILSLXAGS 110.89756827882746 95.0847_999.0;101.0598_513.8;109.0657_285.4;109.1022_578.0;365.2659_399.6 5 18 1610 1610_CNP0101812 0.6991315462834774 0.5907739617883689 InChI=1S/C26H48O5/c1-20(12-9-13-22(3)14-16-23(28)25(4,5)30)10-7-8-11-21(2)15-17-24(29)26(6,31)18-19-27/h10-11,13,23-24,27-31H,7-9,12,14-19H2,1-6H3 1160.0;796.0;696.0;696.0;796.0 2 93.0701:[C]([C])=C([C])[C][C][C];95.0847:[C]([C])[C]=C([C])[C][C];101.0598:[C]([C])(C([C])([C])[O])[O];109.1022:[C]([C][C]=[C][C])C([C])=[C];365.2659:[C]([C][C]=[C][C][C][C]=C([C])[C][C][C][O])[C]=C([C])[C][C][C](C([C])([C][C][O])[O])[O] 440.3501746359999 CNP0346349 C26H48O5 93.0701:[C7H11-2H]+;95.0847:[C7H12-H]+;101.0598:[C5H9O2]+;109.1022:[C8H12]+H+;365.2659:[C22H38O4-H]+ UHFFFAOYSA JGHGYOFUBJGVCB 106.53294459552 93.0701_321.1;95.0847_999.0;101.0598_513.8;109.1022_578.0;365.2659_399.6 5 18 1610 1610_CNP0346349 0.6636332773790218 0.491641078860956 InChI=1S/C26H48O5/c1-7-20(17-27)24(30)16-23(29)19(4)12-11-18(3)10-9-14-25(5)21(8-2)22(28)13-15-26(25,6)31/h13,15,18-21,23-24,27,29-31H,7-12,14,16-17H2,1-6H3 1244.0;796.0;1244.0;1244.0;1244.0 2 95.0847:[C]([C])[C][C]([C])[C][C];101.0598:[C]([C])([C][O])[C]([C])[O];109.0657:[C](=[C])C([C])([C]([C])[C])[O];109.1022:[C]([C][C][C][C])[C]([C])[C];365.2659:[C]([C])[C](C([C]=[C])=O)[C]([C])[C][C][C][C]([C])[C][C][C]([C])[C]([C][C]([C][C][O])[O])[O] 440.3501746359999 CNP0104178 C26H48O5 95.0847:[C7H13-2H]+;101.0598:[C5H10O2-H]+;109.0657:[C7H11O-2H]+;109.1022:[C8H15-2H]+;365.2659:[C22H39O4-2H]+ UHFFFAOYSA HDAGCVMZABLHLE 88.65653397557557 95.0847_999.0;101.0598_513.8;109.0657_285.4;109.1022_578.0;365.2659_399.6 5 18 1610 1610_CNP0104178 0.6511231802934816 1.0 InChI=1S/C30H48N2O3/c1-18(2)17-27(34)31-26-14-16-30(6)24-13-15-29(5)22(19(3)32(7)8)11-12-23(29)21(24)9-10-25(30)28(26)35-20(4)33/h11,17,19,21,23-26,28H,9-10,12-16H2,1-8H3,(H,31,34) 713.0;796.0;1144.0;1392.0;1101.0;1001.0;1101.0;1201.0;1592.0;1244.0 2 83.0482:C([C])([C])=[C][C][O];95.0864:[C]1[C]=[C]C([C])([C])[C]1;97.1027:[C][C][C][C]([C])[C][C];101.0598:C([C])(=O)O[C][C][C];107.0866:[C]1[C]=C([C][C])[C]([C])[C]1;109.1006:[C]1[C]=C([C][C])[C]([C])[C]1;111.0432:[C][C][C][C]OC([C])=O;125.1325:[C]1[C][C][C]C([C])([C][C])[C]1;145.0995:[C]1[C]=[C]C2([C])[C][C][C][C]([C])[C]12;213.138:[C][C][C]([C]OC([C])=O)N=C([C]=C([C])[C])[O] 484.366493396 CNP0149733 C30H48N2O3 83.0482:[C5H8O-H]+;95.0864:[C7H9+H]+H+;97.1027:[C7H12]+H+;101.0598:[C5H7O2+H]+H+;107.0866:[C8H11]+;109.1006:[C8H11+H]+H+;111.0432:[C6H9O2-2H]+;125.1325:[C9H14+2H]+H+;145.0995:[C11H15-2H]+;213.138:[C11H17NO3+H]+H+ UHFFFAOYSA SYWAOYCXRQDRLP 66.42554047020039 83.0482_462.0;95.0864_368.4;97.1027_256.0;101.0598_387.1;107.0866_343.4;109.1006_374.6;111.0432_811.7;125.1325_287.2;145.0995_256.0;213.138_281.0 10 21 1611 1611_CNP0149733 1.0 0.9524894874572376 InChI=1S/C30H48N2O3/c1-18(2)15-28(34)31-26-16-21-9-10-22-24-12-11-23(19(3)32(7)8)29(24,5)14-13-25(22)30(21,6)17-27(26)35-20(4)33/h11,15,19,21-22,24-27H,9-10,12-14,16-17H2,1-8H3,(H,31,34) 713.0;796.0;1144.0;1101.0;1001.0;1101.0;1201.0;1592.0;1244.0 2 83.0482:C([C])([C])=[C][C][O];95.0864:[C]1[C]=[C]C([C])([C])[C]1;101.0598:C([C])(=O)O[C][C][C];107.0866:[C]1[C]=C([C][C])[C]([C])[C]1;109.1006:[C]1[C]=C([C][C])[C]([C])[C]1;111.0432:C([C])(=O)O[C]([C])[C][C];125.1325:[C]1[C][C]([C])[C]([C])[C]([C])[C]1;145.0995:[C]1[C]=[C]C2([C])[C][C][C][C]([C])[C]12;213.138:C([C])([C])=[C]C(=N[C]([C])[C]([C])OC([C])=O)[O] 484.366493396 CNP0146115 C30H48N2O3 83.0482:[C5H8O-H]+;95.0864:[C7H9+H]+H+;101.0598:[C5H7O2+H]+H+;107.0866:[C8H11]+;109.1006:[C8H11+H]+H+;111.0432:[C6H9O2-2H]+;125.1325:[C9H14+2H]+H+;145.0995:[C11H15-2H]+;213.138:[C11H17NO3+H]+H+ UHFFFAOYSA LMWNQRKFRRFPBR 63.26962899653117 83.0482_462.0;95.0864_368.4;101.0598_387.1;107.0866_343.4;109.1006_374.6;111.0432_811.7;125.1325_287.2;145.0995_256.0;213.138_281.0 9 21 1611 1611_CNP0146115 0.9756683436633299 0.9524894874572376 InChI=1S/C30H48N2O3/c1-18(2)15-28(34)31-26-16-21-9-10-22-24-12-11-23(19(3)32(7)8)29(24,5)14-13-25(22)30(21,6)17-27(26)35-20(4)33/h12,15,19,21-23,25-27H,9-11,13-14,16-17H2,1-8H3,(H,31,34) 713.0;796.0;1144.0;1101.0;1001.0;1101.0;1201.0;1592.0;1244.0 2 83.0482:C([C])([C])=[C][C][O];95.0864:[C]=1[C][C]C([C])([C])[C]1;101.0598:C([C])(=O)O[C][C][C];107.0866:[C]=1[C][C]([C][C])[C]([C])[C]1;109.1006:[C]=1[C][C]([C][C])[C]([C])[C]1;111.0432:C([C])(=O)O[C]([C])[C][C];125.1325:[C]1[C][C]([C])[C]([C])[C]([C])[C]1;145.0995:[C]=1[C][C]C2([C])[C][C][C][C]([C])C12;213.138:C([C])([C])=[C]C(=N[C]([C])[C]([C])OC([C])=O)[O] 484.366493396 CNP0272749 C30H48N2O3 83.0482:[C5H8O-H]+;95.0864:[C7H9+H]+H+;101.0598:[C5H7O2+H]+H+;107.0866:[C8H11]+;109.1006:[C8H11+H]+H+;111.0432:[C6H9O2-2H]+;125.1325:[C9H14+2H]+H+;145.0995:[C11H15-2H]+;213.138:[C11H17NO3+H]+H+ UHFFFAOYSA VQXASIFGWOCOPA 63.26962899653117 83.0482_462.0;95.0864_368.4;101.0598_387.1;107.0866_343.4;109.1006_374.6;111.0432_811.7;125.1325_287.2;145.0995_256.0;213.138_281.0 9 21 1611 1611_CNP0272749 0.9783063835878468 0.9135295235375815 InChI=1S/C30H48N2O3/c1-18(2)17-26(34)32-23-12-15-29(6)22(27(23)35-20(4)33)11-14-30(7)24-10-9-21(19(3)31-8)28(24,5)16-13-25(29)30/h11,17,19,21,23-25,27,31H,9-10,12-16H2,1-8H3,(H,32,34) 713.0;796.0;1044.0;1144.0;1101.0;1101.0;1001.0;1201.0;1201.0 2 83.0482:C([C])([C])=[C][C][O];95.0864:[C]1[C][C]C([C])([C])[C]1;97.1027:[C]1[C][C]C([C])([C])[C]1;101.0598:C([C])(=O)O[C][C][C];107.0866:[C]1[C][C]([C][C])[C]([C])[C]1;109.1006:[C]1[C][C]([C][C])[C]([C])[C]1;111.0432:[C][C][C][C]OC([C])=O;125.1325:[C]1[C][C]([C][C])C([C])([C])[C]1;213.138:[C][C][C]([C]OC([C])=O)N=C([C]=C([C])[C])[O] 484.366493396 CNP0123369 C30H48N2O3 83.0482:[C5H8O-H]+;95.0864:[C7H11]+;97.1027:[C7H11+H]+H+;101.0598:[C5H7O2+H]+H+;107.0866:[C8H12-H]+;109.1006:[C8H12]+H+;111.0432:[C6H9O2-2H]+;125.1325:[C9H14+2H]+H+;213.138:[C11H17NO3+H]+H+ UHFFFAOYSA OPPGXQREDWTUJM 60.68169233646851 83.0482_462.0;95.0864_368.4;97.1027_256.0;101.0598_387.1;107.0866_343.4;109.1006_374.6;111.0432_811.7;125.1325_287.2;213.138_281.0 9 21 1611 1611_CNP0123369 0.9578862763694259 0.8475371882510863 InChI=1S/C35H48O/c1-25(2)15-16-29-10-4-5-11-30(29)20-27-19-28(23-32(36)22-27)21-31-12-6-14-34-33(31)13-8-18-35(34)17-7-9-26(3)24-35/h4-5,7,10-11,17,19,22-23,25-26,31,33-34,36H,6,8-9,12-16,18,20-21,24H2,1-3H3 896.0;1672.0;696.0;1144.0;796.0;696.0;1144.0;796.0 2 83.0482:[c]([C])[c]c([c])[O];95.0864:[C]1[C]=[C][C][C][C]1[C];97.1027:[C]1[C][C][C][C][C]1[C];107.0866:[C]1[C]=[C][C]([C])[C][C]1[C];109.1006:[C]1[C]=[C][C]([C])[C][C]1[C];125.1325:[C]1[C][C][C][C]([C][C][C])[C]1;145.0995:[c]1[c][c]c([C][C][C][C])c([c]1)[C];213.138:[c]1[c][c]c([C])c([c]1)[C]c2[c]c([C])[c]c([c]2)[O] 484.370516156 CNP0092058 C35H48O 83.0482:[C5H5O+H]+H+;95.0864:[C7H10]+H+;97.1027:[C7H11+H]+H+;107.0866:[C8H12-H]+;109.1006:[C8H12]+H+;125.1325:[C9H15+H]+H+;145.0995:[C11H14-H]+;213.138:[C15H14O+2H]+H+ UHFFFAOYSA NWFOLQCAOXMCRU 56.298115798172375 83.0482_462.0;95.0864_368.4;97.1027_256.0;107.0866_343.4;109.1006_374.6;125.1325_287.2;145.0995_256.0;213.138_281.0 8 21 1611 1611_CNP0092058 0.8896272484761332 0.8475371882510863 InChI=1S/C35H48O/c1-3-4-5-12-29-13-6-7-14-30(29)21-27-20-28(24-32(36)23-27)22-31-15-8-17-34-33(31)16-10-19-35(34)18-9-11-26(2)25-35/h6-7,9,13-14,18,20,23-24,26,31,33-34,36H,3-5,8,10-12,15-17,19,21-22,25H2,1-2H3 896.0;1672.0;696.0;1144.0;796.0;696.0;1144.0;796.0 2 83.0482:[c]([C])[c]c([c])[O];95.0864:[C]1[C]=[C][C][C][C]1[C];97.1027:[C]1[C][C][C][C][C]1[C];107.0866:[C]1[C]=[C][C]([C])[C][C]1[C];109.1006:[C]1[C]=[C][C]([C])[C][C]1[C];125.1325:[C]1[C][C][C][C]([C][C][C])[C]1;145.0995:[C]([C])[C][C]c1[c][c][c][c]c1[C];213.138:[c]1[c][c]c([C][C])c([c]1)[C]c2[c][c][c]c([c]2)[O] 484.370516156 CNP0105776 C35H48O 83.0482:[C5H5O+H]+H+;95.0864:[C7H10]+H+;97.1027:[C7H11+H]+H+;107.0866:[C8H12-H]+;109.1006:[C8H12]+H+;125.1325:[C9H15+H]+H+;145.0995:[C11H14-H]+;213.138:[C15H14O+2H]+H+ UHFFFAOYSA HFLLCWXHAUBPGK 56.298115798172375 83.0482_462.0;95.0864_368.4;97.1027_256.0;107.0866_343.4;109.1006_374.6;125.1325_287.2;145.0995_256.0;213.138_281.0 8 21 1611 1611_CNP0105776 0.8895049474350716 0.8406350008636544 InChI=1S/C30H48N2O3/c1-7-27(24-13-16-26(17-14-24)34-21-19-31(9-3)10-4)28(8-2)25-15-18-30(29(33)23-25)35-22-20-32(11-5)12-6/h13-18,23,27-28,33H,7-12,19-22H2,1-6H3 1684.0;1529.0;1672.0;1572.0;1729.0;1572.0;1572.0;908.0;1772.0;1772.0 2 83.0482:[C]([C])Oc([c])[c];95.0864:[C]([C])[C]c([c][c])[c];97.1027:[C]([C])[C]([c])[C][C][C];101.0598:[C]([C])Oc([c])[c][O];107.0866:[C]([C])[C]c([c][c])[c][c];109.1006:[C]([C])[C]([c][c])[C][C][C];111.0432:[c]1[c][c][c]c(c1[O])[O];125.1325:[C]([C])[C](c([c])[c])[C][C][C];145.0995:[C]([C])N([C])[C][C]O[c][c][O];213.138:[C]([C])[C](c([c])[c])[C]([C][C])c1[c][c][c]c([c]1)[O] 484.366493396 CNP0311420 C30H48N2O3 83.0482:[C5H6O]+H+;95.0864:[C7H9+H]+H+;97.1027:[C7H12]+H+;101.0598:[C5H6O2+2H]+H+;107.0866:[C8H10]+H+;109.1006:[C8H13]+;111.0432:[C6H4O2+2H]+H+;125.1325:[C9H14+2H]+H+;145.0995:[C7H12NO2+2H]+H+;213.138:[C15H18O-H]+ UHFFFAOYSA AWUQVZWPKFFNNP 55.83963427053561 83.0482_462.0;95.0864_368.4;97.1027_256.0;101.0598_387.1;107.0866_343.4;109.1006_374.6;111.0432_811.7;125.1325_287.2;145.0995_256.0;213.138_281.0 10 21 1611 1611_CNP0311420 0.8818122432379801 0.7640111896735605 InChI=1S/C35H48O/c1-24(2)10-9-11-25(3)29-16-17-30-28-23-33(36)32-22-27(15-14-26-12-7-6-8-13-26)18-20-35(32,5)31(28)19-21-34(29,30)4/h6-8,12-13,22,24-25,28-32H,9-11,16-21,23H2,1-5H3 1044.0;1392.0;1044.0;796.0;1244.0;1044.0;796.0;2120.0 2 83.0482:[C]([C][C]=O)[C][C];95.0864:[C]1[C][C]C([C])([C])[C]1;97.1027:[C]([C][C][C][C])[C][C];107.0866:[C]1[C][C]([C][C])[C]([C])[C]1;109.1006:[C]1[C][C]([C][C])[C]([C])[C]1;125.1325:[C]([C][C][C]([C])[C])[C]([C])[C];145.0995:C(#C[c][c])C=1[C][C][C]([C])[C][C]1;213.138:C(#[C])C=1[C][C]C2([C])[C]([C][C])[C][C]C([C]2[C]1)=O 484.370516156 CNP0052830 C35H48O 83.0482:[C5H6O]+H+;95.0864:[C7H11]+;97.1027:[C7H14-H]+;107.0866:[C8H13-2H]+;109.1006:[C8H13]+;125.1325:[C9H18-H]+;145.0995:[C11H10+2H]+H+;213.138:[C15H17O]+ UHFFFAOYSA NYPBNWJYMDPZBY 50.74985619934704 83.0482_462.0;95.0864_368.4;97.1027_256.0;107.0866_343.4;109.1006_374.6;125.1325_287.2;145.0995_256.0;213.138_281.0 8 21 1611 1611_CNP0052830 0.8569543947201458 0.7616074299183424 InChI=1S/C31H49NO3/c1-21(33)25-9-10-26-24-8-7-22-19-23(11-15-30(22,4)27(24)12-16-31(25,26)5)35-28(34)13-18-32-17-6-14-29(2,3)20-32/h9,22-24,26-27H,6-8,10-20H2,1-5H3/p+1 696.0;1056.0;710.0;1101.0;1044.0;1056.0;1201.0;1156.0;1113.0 2 83.0482:[C][C]=[C]C([C])=O;95.0864:[C]1[C][C][C][C][C]1[C];97.1027:[C]([C][C])C([C])([C])[C];101.0598:[C][C]C(=O)O[C][C];107.0866:[C]1[C]=[C]C([C])([C][C])[C]1;109.1006:[C]1[C][C][C][C]([C])[C]1[C];111.0432:[C][C]C(=O)O[C]([C])[C];125.1325:[C][C][C]1[C][C][C][C][C]1[C];145.0995:[C]([C]C(=O)[O])[N+][C][C]([C])[C] 484.37852088009 CNP0245854 C31H50NO3+ 83.0482:[C5H6O]+H+;95.0864:[C7H11]+;97.1027:[C7H14-H]+;101.0598:[C5H7O2+H]+H+;107.0866:[C8H11]+;109.1006:[C8H13]+;111.0432:[C6H9O2-2H]+;125.1325:[C9H15+H]+H+;145.0995:[C7H13NO2+H]+H+ UHFFFAOYSA SKYIWOGZYIRINV 50.59018515844616 83.0482_462.0;95.0864_368.4;97.1027_256.0;101.0598_387.1;107.0866_343.4;109.1006_374.6;111.0432_811.7;125.1325_287.2;145.0995_256.0 9 21 1611 1611_CNP0245854 0.9351259814822799 0.7443269899555901 InChI=1S/C31H49NO3/c1-21(33)25-9-10-26-24-8-7-22-19-23(11-15-30(22,4)27(24)12-16-31(25,26)5)35-28(34)13-18-32-17-6-14-29(2,3)20-32/h7,23-27H,6,8-20H2,1-5H3/p+1 796.0;1044.0;710.0;1101.0;1056.0;1044.0;1201.0;1639.0;1113.0 2 83.0482:[C][C][C]C([C])=O;95.0864:[C]1[C][C]C([C])([C])[C]1;97.1027:[C]([C][C])C([C])([C])[C];101.0598:[C][C]C(=O)O[C][C];107.0866:[C]1[C][C][C]C(=[C])[C]1[C];109.1006:[C]1[C][C]C([C])([C][C])[C]1;111.0432:[C][C]C(=O)O[C]([C])[C];125.1325:[C]1[C][C]([C][C])C([C])([C])[C]1;145.0995:[C]([C]C(=O)[O])[N+][C][C]([C])[C] 484.37852088009 CNP0029454 C31H50NO3+ 83.0482:[C5H8O-H]+;95.0864:[C7H11]+;97.1027:[C7H14-H]+;101.0598:[C5H7O2+H]+H+;107.0866:[C8H11]+;109.1006:[C8H13]+;111.0432:[C6H9O2-2H]+;125.1325:[C9H14+2H]+H+;145.0995:[C7H13NO2+H]+H+ UHFFFAOYSA IQWDZXKZGAIZNS 49.44232259435749 83.0482_462.0;95.0864_368.4;97.1027_256.0;101.0598_387.1;107.0866_343.4;109.1006_374.6;111.0432_811.7;125.1325_287.2;145.0995_256.0 9 21 1611 1611_CNP0029454 0.9333760421672669 0.6386237356063802 InChI=1S/C30H48N2O3/c1-9-18(2)28(34)31-26-15-17-30(6)24-14-16-29(5)22(19(3)32(7)8)12-13-23(29)21(24)10-11-25(30)27(26)35-20(4)33/h9,15,19,21-25,27H,10-14,16-17H2,1-8H3,(H,31,34) 713.0;1044.0;1144.0;1492.0;1201.0;1001.0;1001.0;1101.0 2 83.0482:[C]([C])=C([C])[C][O];95.0864:[C]1[C][C]C([C])([C])[C]1;97.1027:[C]1[C][C]C([C])([C])[C]1;101.0598:C([C])(=O)O[C][C][C];107.0866:[C]1[C][C]([C][C])[C]([C])[C]1;109.1006:[C]1[C][C]([C][C])[C]([C])[C]1;111.0432:[C][C]=[C][C]OC([C])=O;125.1325:[C]1[C][C]([C][C])C([C])([C])[C]1 484.366493396 CNP0119966 C30H48N2O3 83.0482:[C5H8O-H]+;95.0864:[C7H11]+;97.1027:[C7H11+H]+H+;101.0598:[C5H7O2+H]+H+;107.0866:[C8H13-2H]+;109.1006:[C8H13]+;111.0432:[C6H7O2]+;125.1325:[C9H15+H]+H+ UHFFFAOYSA JQHRCCJAHRMCPT 42.42092679475216 83.0482_462.0;95.0864_368.4;97.1027_256.0;101.0598_387.1;107.0866_343.4;109.1006_374.6;111.0432_811.7;125.1325_287.2 8 21 1611 1611_CNP0119966 0.8043958498410483 0.6386237356063802 InChI=1S/C30H48N2O3/c1-18(2)17-27(34)31-26-14-16-30(6)24-13-15-29(5)22(19(3)32(7)8)11-12-23(29)21(24)9-10-25(30)28(26)35-20(4)33/h14,17,19,21-25,28H,9-13,15-16H2,1-8H3,(H,31,34) 713.0;1044.0;1144.0;1492.0;1201.0;1001.0;1001.0;1101.0 2 83.0482:C([C])([C])=[C][C][O];95.0864:[C]1[C][C]C([C])([C])[C]1;97.1027:[C]1[C][C]C([C])([C])[C]1;101.0598:C([C])(=O)O[C][C][C];107.0866:[C]1[C][C]([C][C])[C]([C])[C]1;109.1006:[C]1[C][C]([C][C])[C]([C])[C]1;111.0432:[C][C]=[C][C]OC([C])=O;125.1325:[C]1[C][C]([C][C])C([C])([C])[C]1 484.366493396 CNP0239127 C30H48N2O3 83.0482:[C5H8O-H]+;95.0864:[C7H11]+;97.1027:[C7H11+H]+H+;101.0598:[C5H7O2+H]+H+;107.0866:[C8H13-2H]+;109.1006:[C8H13]+;111.0432:[C6H7O2]+;125.1325:[C9H15+H]+H+ UHFFFAOYSA KKMOQFHXTOCCGS 42.42092679475216 83.0482_462.0;95.0864_368.4;97.1027_256.0;101.0598_387.1;107.0866_343.4;109.1006_374.6;111.0432_811.7;125.1325_287.2 8 21 1611 1611_CNP0239127 0.8060871007989459 0.3556350872029897 InChI=1S/C28H52O6/c1-22(2)16-14-12-10-8-7-9-11-13-15-17-26(29)34-25(20-32-27(30)18-23(3)4)21-33-28(31)19-24(5)6/h22-25H,7-21H2,1-6H3 808.0;796.0;360.0;796.0 2 83.0482:[C]([C])[C][C][C]=O;97.1027:[C]([C])[C][C][C][C][C];101.0598:[C]([C])([C])[C]C(=O)[O];125.1325:[C]([C][C])[C][C][C][C][C][C] 484.376389384 CNP0195225 C28H52O6 83.0482:[C5H8O-H]+;97.1027:[C7H14-H]+;101.0598:[C5H9O2]+;125.1325:[C9H18-H]+ UHFFFAOYSA NWCVSIVOLOTDDK 23.62325287762544 83.0482_462.0;97.1027_256.0;101.0598_387.1;125.1325_287.2 4 21 1611 1611_CNP0195225 0.7580889323066995 1.0 InChI=1S/C19H22O4/c1-11(2)5-6-12-7-13-8-14-9-17(19(3,4)21)22-15(14)10-16(13)23-18(12)20/h5,7-8,10,17,21H,6,9H2,1-4H3 1915.0;696.0;1451.0;1920.0;1256.0;2284.0;348.0;348.0 2 91.0547:[C]([C]=C([C])[C])[c][c];95.0849:[C]([C]=C([C])[C])[c][c];106.0868:[C]([C]=C([C])[C])c([c])[c];169.0459:[c]([c][c]oc=O)O[C]C([C])([C])[O];171.0064:c1([C])[c]c2[c][c]c([c]c2oc1=O)[O];197.0782:[c]1[C][C](C([C])([C])[O])Oc1[c][c]oc=O;245.0788:[c]1[c]c2[c]c3[C][C](C([C])([C])[O])Oc3[c]c2oc1=O;259.0945:c1([C])[c]c2[c]c3[C][C](C([C])([C])[O])Oc3[c]c2oc1=O 314.151809184 CNP0221322 C19H22O4 91.0547:[C7H9-2H]+;95.0849:[C7H10]+H+;106.0868:[C8H10]+;169.0459:[C8H9O4]+;171.0064:[C10H5O3-2H]+;197.0782:[C10H11O4+H]+H+;245.0788:[C14H13O4]+;259.0945:[C15H15O4]+ UHFFFAOYSA SBEJNBDOWAVCMR 385.6384382571408 91.0547_612.7;95.0849_392.9;106.0868_666.0;169.0459_359.6;171.0064_266.4;197.0782_559.4;245.0788_865.8;259.0945_526.1 8 13 1103 1103_CNP0221322 0.9160745745381644 0.9571511195528262 InChI=1S/C19H22O4/c1-11(2)5-6-13(12(3)4)9-14-16(21)10-17(22)18-15(20)7-8-23-19(14)18/h5,7-8,10,13,21-22H,3,6,9H2,1-2,4H3 796.0;1784.0;896.0;348.0;908.0;348.0;348.0 2 95.0849:[C]([C]=C([C])[C])[C][C];102.9705:[c]1[c]c(c([c])[c]o1)=O;106.0868:[C]([C]=[C][C])[C]C(=[C])[C];137.1322:[C]([C]=C([C])[C])[C]([C])C(=[C])[C];171.0064:[c]1[c]c(c2c([c][c]c([C])c2o1)[O])=O;245.0788:[c]1[c]c(c2c([c]c(c([C][C]C(=[C])[C])c2o1)[O])[O])=O;259.0945:[c]1[c]c(c2c([c]c(c([C][C]([C])C(=[C])[C])c2o1)[O])[O])=O 314.151809184 CNP0105137 C19H22O4 95.0849:[C7H12-H]+;102.9705:[C6HO2-2H]+;106.0868:[C8H12-2H]+;137.1322:[C10H17]+;171.0064:[C10H5O3-2H]+;245.0788:[C14H13O4]+;259.0945:[C15H15O4]+ UHFFFAOYSA LGZYFFBLHRZDPQ 369.11426292042574 95.0849_392.9;102.9705_412.9;106.0868_666.0;137.1322_333.0;171.0064_266.4;245.0788_865.8;259.0945_526.1 7 13 1103 1103_CNP0105137 0.945985064454182 0.9546865163449676 InChI=1S/C19H22O4/c1-12(2)5-4-6-13(3)7-8-14-16(21)11-17(22)18-15(20)9-10-23-19(14)18/h5,7,9-11,21-22H,4,6,8H2,1-3H3 960.0;1784.0;896.0;348.0;908.0;348.0;348.0 2 95.0849:[C]([C][C][C][C])=[C][C];102.9705:[c]1[c]c(c([c])[c]o1)=O;106.0868:[C]([C][C]C([C])=[C])=[C][C];137.1322:[C]([C][C]C([C])=[C][C])=C([C])[C];171.0064:[c]1[c]c(c2c([c][c]c([C])c2o1)[O])=O;245.0788:[C]([C]=C([C])[C])c1c([c]c(c2c([c][c]oc12)=O)[O])[O];259.0945:[C]([C])C([C])=[C][C]c1c([c]c(c2c([c][c]oc12)=O)[O])[O] 314.151809184 CNP0245166 C19H22O4 95.0849:[C7H11]+;102.9705:[C6HO2-2H]+;106.0868:[C8H12-2H]+;137.1322:[C10H17]+;171.0064:[C10H5O3-2H]+;245.0788:[C14H13O4]+;259.0945:[C15H15O4]+ UHFFFAOYSA OHBFTZXCUKYBJY 368.1638171884237 95.0849_392.9;102.9705_412.9;106.0868_666.0;137.1322_333.0;171.0064_266.4;245.0788_865.8;259.0945_526.1 7 13 1103 1103_CNP0245166 0.9149742782210798 0.9546865163449676 InChI=1S/C19H22O4/c1-12(2)5-4-6-13(3)7-8-14-16(20)11-17(21)15-9-10-18(22)23-19(14)15/h5,7,9-11,20-21H,4,6,8H2,1-3H3 960.0;1784.0;896.0;348.0;908.0;348.0;348.0 2 95.0849:[C]([C][C][C][C])=[C][C];102.9705:[c]1[c]c([c])[c]oc1=O;106.0868:[C]([C][C]C([C])=[C])=[C][C];137.1322:[C]([C][C]C([C])=[C][C])=C([C])[C];171.0064:[c]1[c]c2c([c][c]c([C])c2oc1=O)[O];245.0788:[C]([C]=C([C])[C])c1c([c]c(c2[c][c]c(=O)oc12)[O])[O];259.0945:[C]([C])C([C])=[C][C]c1c([c]c(c2[c][c]c(=O)oc12)[O])[O] 314.151809184 CNP0308065 C19H22O4 95.0849:[C7H11]+;102.9705:[C6HO2-2H]+;106.0868:[C8H12-2H]+;137.1322:[C10H17]+;171.0064:[C10H5O3-2H]+;245.0788:[C14H13O4]+;259.0945:[C15H15O4]+ UHFFFAOYSA PIQYOKLGKOHBSL 368.1638171884237 95.0849_392.9;102.9705_412.9;106.0868_666.0;137.1322_333.0;171.0064_266.4;245.0788_865.8;259.0945_526.1 7 13 1103 1103_CNP0308065 0.9129004120241313 0.9534731632852804 InChI=1S/C19H22O4/c1-13(2)5-4-6-14(3)9-10-22-15-11-17(20)16-7-8-19(21)23-18(16)12-15/h5,7-9,11-12,20H,4,6,10H2,1-3H3 960.0;1784.0;896.0;360.0;908.0;348.0;348.0 2 95.0849:[C]([C][C][C][C])=[C][C];102.9705:[c]1[c]c([c])[c]oc1=O;106.0868:[C]([C][C]C([C])=[C])=[C][C];137.1322:[C]([C][C]C([C])=[C][C])=C([C])[C];171.0064:[c]1[c]c2[c][c]c([c]c2oc1=O)O[C];245.0788:[c]1[c]c2c([c]c([c]c2oc1=O)O[C][C]=C([C])[C])[O];259.0945:[C]([C])C([C])=[C][C]Oc1[c]c(c2[c][c]c(=O)oc2[c]1)[O] 314.151809184 CNP0114167 C19H22O4 95.0849:[C7H11]+;102.9705:[C6HO2-2H]+;106.0868:[C8H12-2H]+;137.1322:[C10H17]+;171.0064:[C10H5O3-2H]+;245.0788:[C14H13O4]+;259.0945:[C15H15O4]+ UHFFFAOYSA IMUPQGLYMLQRFJ 367.6959016094314 95.0849_392.9;102.9705_412.9;106.0868_666.0;137.1322_333.0;171.0064_266.4;245.0788_865.8;259.0945_526.1 7 13 1103 1103_CNP0114167 0.8818007319545669 0.9296130121301688 InChI=1S/C19H22O4/c1-13(2)5-4-6-14(3)9-10-22-17-11-15(20)12-18-16(17)7-8-19(21)23-18/h5,7-9,11-12,20H,4,6,10H2,1-3H3 960.0;896.0;360.0;908.0;348.0;348.0 2 95.0849:[C]([C][C][C][C])=[C][C];106.0868:[C]([C][C]C([C])=[C])=[C][C];137.1322:[C]([C][C]C([C])=[C][C])=C([C])[C];171.0064:[c]1[c]c2c([c][c][c]c2oc1=O)O[C];245.0788:[c]1[c]c2c([c]c([c]c2oc1=O)[O])O[C][C]=C([C])[C];259.0945:[C]([C])C([C])=[C][C]Oc1[c]c([c]c2c1[c][c]c(=O)o2)[O] 314.151809184 CNP0185674 C19H22O4 95.0849:[C7H11]+;106.0868:[C8H12-2H]+;137.1322:[C10H17]+;171.0064:[C10H5O3-2H]+;245.0788:[C14H13O4]+;259.0945:[C15H15O4]+ UHFFFAOYSA WLGKAJXVMRUMDU 358.49451018139484 95.0849_392.9;106.0868_666.0;137.1322_333.0;171.0064_266.4;245.0788_865.8;259.0945_526.1 6 13 1103 1103_CNP0185674 0.871059850193596 0.9296130121301688 InChI=1S/C19H22O4/c1-13(2)5-4-6-14(3)11-12-22-19-16(20)9-7-15-8-10-17(21)23-18(15)19/h5,7-11,20H,4,6,12H2,1-3H3 960.0;896.0;360.0;908.0;348.0;348.0 2 95.0849:[C]([C][C][C][C])=[C][C];106.0868:[C]([C][C]C([C])=[C])=[C][C];137.1322:[C]([C][C]C([C])=[C][C])=C([C])[C];171.0064:[c]1[c]c2[c][c]c(=O)oc2c([c]1)O[C];245.0788:[c]1[c]c2[c][c]c(=O)oc2c(c1[O])O[C][C]=C([C])[C];259.0945:[C]([C])C([C])=[C][C]Oc1c([c][c]c2[c][c]c(=O)oc21)[O] 314.151809184 CNP0308041 C19H22O4 95.0849:[C7H11]+;106.0868:[C8H12-2H]+;137.1322:[C10H17]+;171.0064:[C10H5O3-2H]+;245.0788:[C14H13O4]+;259.0945:[C15H15O4]+ UHFFFAOYSA DHSIDRKPBYDKHG 358.49451018139484 95.0849_392.9;106.0868_666.0;137.1322_333.0;171.0064_266.4;245.0788_865.8;259.0945_526.1 6 13 1103 1103_CNP0308041 0.8716288831820527 0.8602253201294773 InChI=1S/C19H22O4/c1-6-18(2,3)13-8-11-7-12-9-16(20)19(4,5)23-15(12)10-14(11)22-17(13)21/h6-8,10,16,20H,1,9H2,2-5H3 1915.0;696.0;1451.0;1920.0;1256.0;2284.0;348.0;1156.0 2 91.0547:[C](=[C])C([C])([C])[c][c];95.0849:[C](=[C])C([C])([C])[c][c];106.0868:[C](=[C])C([C])([C])c([c])[c];169.0459:[c]([c][c]OC([C])([C])[C][O])oc=O;171.0064:c12[c]c([C])c([c]c1oc([c][c]2)=O)[O];197.0782:[c]1[C][C](C([C])([C])Oc1[c][c]oc=O)[O];245.0788:c12[c]c3[C][C](C([C])([C])Oc3[c]c1oc([c][c]2)=O)[O];259.0945:[C](=[C])[C]([C])c1[c]c2[c]c([C][C][O])c([c]c2oc1=O)[O] 314.151809184 CNP0205341 C19H22O4 91.0547:[C7H9-2H]+;95.0849:[C7H10]+H+;106.0868:[C8H10]+;169.0459:[C8H9O4]+;171.0064:[C10H5O3-2H]+;197.0782:[C10H11O4+H]+H+;245.0788:[C14H13O4]+;259.0945:[C15H13O4+H]+H+ UHFFFAOYSA GXNOBSWJKBHASE 331.73594900398064 91.0547_612.7;95.0849_392.9;106.0868_666.0;169.0459_359.6;171.0064_266.4;197.0782_559.4;245.0788_865.8;259.0945_526.1 8 13 1103 1103_CNP0205341 0.8551857549404666 0.8588344996030858 InChI=1S/C19H22O4/c1-6-18(2,3)13-9-11-7-8-14-12(16(11)22-17(13)21)10-15(20)19(4,5)23-14/h6-9,15,20H,1,10H2,2-5H3 1915.0;696.0;1451.0;2032.0;1256.0;2284.0;348.0;1156.0 2 91.0547:[C](=[C])C([C])([C])[c][c];95.0849:[C](=[C])C([C])([C])[c][c];106.0868:[C](=[C])C([C])([C])c([c])[c];169.0459:[c]([C][C](C([C])([C])[O])[O])[c]oc=O;171.0064:[c]1[c]c2[c][c]c(=O)oc2c([C])c1[O];197.0782:c1([C][C](C([C])([C])Oc1[c])[O])[c]oc=O;245.0788:[c]1[c]c2[c][c]c(=O)oc2c3[C][C](C([C])([C])Oc13)[O];259.0945:[C](=[C])[C]([C])c1[c]c2[c][c]c(c([C][C][O])c2oc1=O)[O] 314.151809184 CNP0080637 C19H22O4 91.0547:[C7H9-2H]+;95.0849:[C7H10]+H+;106.0868:[C8H10]+;169.0459:[C8H10O4-H]+;171.0064:[C10H5O3-2H]+;197.0782:[C10H11O4+H]+H+;245.0788:[C14H13O4]+;259.0945:[C15H13O4+H]+H+ UHFFFAOYSA ABWRGXBXUVXMCN 331.199595148287 91.0547_612.7;95.0849_392.9;106.0868_666.0;169.0459_359.6;171.0064_266.4;197.0782_559.4;245.0788_865.8;259.0945_526.1 8 13 1103 1103_CNP0080637 0.8494933211053972 0.8555768590001663 InChI=1S/C19H22O4/c1-12(2)9-10-22-15-7-5-14(6-8-15)17-16(11-13(3)4)18(20)23-19(17)21/h5-9,13H,10-11H2,1-4H3 1520.0;2020.0;1920.0;808.0;360.0;348.0 2 91.0547:[c]1[c]c([c][c][c]1)[C];95.0849:[C]([C])([C])[C][C]=[C][c];106.0868:[C]([C])([C])[C][C]=[C][c][c];171.0064:[c]1[c]c([c][c][c]1)C2=[C]C(=O)OC2=O;245.0788:[c]1[c]c([c][c]c1[O])C2=C([C][C]([C])[C])C(=O)OC2=O;259.0945:[c]1[c]c([c][c]c1O[C])C2=C([C][C]([C])[C])C(=O)OC2=O 314.151809184 CNP0324395 C19H22O4 91.0547:[C7H4+2H]+H+;95.0849:[C7H9+H]+H+;106.0868:[C8H10]+;171.0064:[C10H4O3-H]+;245.0788:[C14H13O4]+;259.0945:[C15H15O4]+ UHFFFAOYSA ZXIUCXGVUOQMSH 329.94332371377413 91.0547_612.7;95.0849_392.9;106.0868_666.0;171.0064_266.4;245.0788_865.8;259.0945_526.1 6 13 1103 1103_CNP0324395 0.8514943964664222 0.8387771028286513 InChI=1S/C19H22O4/c1-5-7-8-9-10-14-19(23-17(4)21)15-12-11-13-18(6-2)22-16(3)20/h5-6,10,14,18-19H,1-2,7-9H2,3-4H3 908.0;348.0;908.0;348.0;348.0 2 91.0547:[C](=[C])[C]C#CC#[C];95.0849:[C](=[C])[C][C][C][C]=[C];106.0868:[C](=[C])[C][C][C][C]=[C][C];245.0788:[C](=[C])[C](C#CC#C[C]([C]=[C])OC([C])=O)OC([C])=O;259.0945:[C](=[C])[C](C#CC#C[C]([C]=[C][C])OC([C])=O)OC([C])=O 314.151809184 CNP0269918 C19H22O4 91.0547:[C7H4+2H]+H+;95.0849:[C7H11]+;106.0868:[C8H12-2H]+;245.0788:[C14H13O4]+;259.0945:[C15H15O4]+ UHFFFAOYSA BUMLZGQMIFTHPN 323.4646919806903 91.0547_612.7;95.0849_392.9;106.0868_666.0;245.0788_865.8;259.0945_526.1 5 13 1103 1103_CNP0269918 0.8212663029254544 0.8377965646052621 InChI=1S/C19H22O4/c1-13(2)4-8-17(20)14(3)10-11-22-16-7-5-15-6-9-19(21)23-18(15)12-16/h4-7,9-10,12,17,20H,8,11H2,1-3H3 1532.0;1172.0;720.0;348.0;348.0 2 91.0547:[c]1[c]c([c])[c][c][c]1;106.0868:[C]([C]=C([C])[C])[C][C][C];137.1322:[C]([C]=C([C])[C])[C]C([C])=[C][C];245.0788:[c]1[c]c2[c][c]c(=O)oc2[c]c1O[C][C]=C([C])[C][O];259.0945:[c]1[c]c2[c][c]c(=O)oc2[c]c1O[C][C]=C([C])[C]([C])[O] 314.151809184 CNP0016792 C19H22O4 91.0547:[C7H4+2H]+H+;106.0868:[C8H12-2H]+;137.1322:[C10H16]+H+;245.0788:[C14H13O4]+;259.0945:[C15H15O4]+ UHFFFAOYSA VQGXQPRJZYLHNO 323.08655875157103 91.0547_612.7;106.0868_666.0;137.1322_333.0;245.0788_865.8;259.0945_526.1 5 13 1103 1103_CNP0016792 0.8296107677373843 0.8364916347185262 InChI=1S/C19H22O4/c1-12(2)3-6-15-7-13(10-18(22)19(15)23)4-5-14-8-16(20)11-17(21)9-14/h3,7-11,20-23H,4-6H2,1-2H3 1684.0;1224.0;1572.0;1772.0;348.0;348.0 2 91.0547:[C]([C]=C([C])[C])[c][c];95.0849:[C]([C]=C([C])[C])[c][c];106.0868:[C]([C]=C([C])[C])[c][c][c];137.1322:[C][C][c][c][c][C][C]=C([C])[C];245.0788:[C]([C]c1[c][c]c(c([c]1)[O])[O])c2[c]c([c]c([c]2)[O])[O];259.0945:[C]([C]c1[c]c([C])c(c([c]1)[O])[O])c2[c]c([c]c([c]2)[O])[O] 314.151809184 CNP0216534 C19H22O4 91.0547:[C7H8-H]+;95.0849:[C7H10]+H+;106.0868:[C8H10]+;137.1322:[C10H14+2H]+H+;245.0788:[C14H13O4]+;259.0945:[C15H15O4]+ UHFFFAOYSA OLUUBKULUYLOQV 322.5833276280151 91.0547_612.7;95.0849_392.9;106.0868_666.0;137.1322_333.0;245.0788_865.8;259.0945_526.1 6 13 1103 1103_CNP0216534 0.9309114723270565 0.8252994993811054 InChI=1S/C19H22O4/c1-6-18(2,3)13-9-11-7-8-14-12(16(11)23-17(13)20)10-15(22-14)19(4,5)21/h6-9,15,21H,1,10H2,2-5H3 1915.0;696.0;1451.0;2032.0;1256.0;2284.0;348.0;1772.0 2 91.0547:[C](=[C])C([C])([C])[c][c];95.0849:[C](=[C])C([C])([C])[c][c];106.0868:[C](=[C])C([C])([C])c([c])[c];169.0459:[c]([C][C](C([C])([C])[O])[O])[c]oc=O;171.0064:[c]1[c]c2[c][c]c(=O)oc2c([C])c1[O];197.0782:c1([C][C](C([C])([C])[O])Oc1[c])[c]oc=O;245.0788:[c]1[c]c2[c][c]c(=O)oc2c3[C][C](C([C])([C])[O])Oc13;259.0945:[c]1[c]c(c(=O)oc1c2[C][C](C([C])([C])[O])O[c]2)[C]([C])[C] 314.151809184 CNP0229103 C19H22O4 91.0547:[C7H9-2H]+;95.0849:[C7H10]+H+;106.0868:[C8H10]+;169.0459:[C8H10O4-H]+;171.0064:[C10H5O3-2H]+;197.0782:[C10H11O4+H]+H+;245.0788:[C14H13O4]+;259.0945:[C15H17O4-2H]+ UHFFFAOYSA NTYKTGCWSZFSKL 318.26721003572965 91.0547_612.7;95.0849_392.9;106.0868_666.0;169.0459_359.6;171.0064_266.4;197.0782_559.4;245.0788_865.8;259.0945_526.1 8 13 1103 1103_CNP0229103 0.8342851504645893 0.8245070594449636 InChI=1S/C19H22O4/c1-11(2)5-7-13-9-15-18(22)16(20)10-23-19(15)14(17(13)21)8-6-12(3)4/h5-6,9-10,20-21H,7-8H2,1-4H3 1684.0;1224.0;1784.0;1584.0;348.0;348.0 2 91.0547:[C]([C]=C([C])[C])[c][c];95.0849:[C]([C]=C([C])[C])[c][c];102.9705:c1([c])c([c][c]o[c]1)=O;106.0868:[C]([C]=C([C])[C])c([c])[c];245.0788:[C]([C]=C([C])[C])c1c([c][c]c2c(c([c]oc12)[O])=O)[O];259.0945:[C]([C]=C([C])[C])c1c(c([C])[c]c2c(c([c]oc12)[O])=O)[O] 314.151809184 CNP0222774 C19H22O4 91.0547:[C7H8-H]+;95.0849:[C7H10]+H+;102.9705:[C6HO2-2H]+;106.0868:[C8H9]+H+;245.0788:[C14H13O4]+;259.0945:[C15H15O4]+ UHFFFAOYSA KYHKKGDXHQENRZ 317.96161473634334 91.0547_612.7;95.0849_392.9;102.9705_412.9;106.0868_666.0;245.0788_865.8;259.0945_526.1 6 13 1103 1103_CNP0222774 0.8444645596709234 0.8229173955370914 InChI=1S/C19H22O4/c1-11(2)5-7-14-17-12(6-8-16(20)23-17)9-13-10-15(19(3,4)21)22-18(13)14/h5-6,8-9,15,21H,7,10H2,1-4H3 2032.0;1944.0;1256.0;348.0;348.0 2 95.0849:[C]([C]=C([C])[C])[c][c];106.0868:[C]([C]=C([C])[C])c([c])[c];171.0064:[c]1[c]c2[c][c]c(c([C])c2oc1=O)[O];245.0788:[c]1[c]c2[c]c3[C][C](C([C])([C])[O])Oc3[c]c2oc1=O;259.0945:[c]1[c]c2[c]c3[C][C](C([C])([C])[O])Oc3c([C])c2oc1=O 314.151809184 CNP0319576 C19H22O4 95.0849:[C7H9+H]+H+;106.0868:[C8H9]+H+;171.0064:[C10H5O3-2H]+;245.0788:[C14H13O4]+;259.0945:[C15H15O4]+ UHFFFAOYSA AOUZZRQCLQLQIF 317.34857922955774 95.0849_392.9;106.0868_666.0;171.0064_266.4;245.0788_865.8;259.0945_526.1 5 13 1103 1103_CNP0319576 0.8343701947622642 0.800646908289852 InChI=1S/C19H22O4/c1-12(2)4-6-14-10-18-16(17(11-20)19(14)22)9-8-15(23-18)7-5-13(3)21/h4-5,7,10-11,15,22H,6,8-9H2,1-3H3 1684.0;1224.0;1584.0;348.0;348.0 2 91.0547:[C]([C]=C([C])[C])[c][c];95.0849:[C]([C]=C([C])[C])[c][c];106.0868:[C]([C]=C([C])[C])c([c])[c];245.0788:[C](=[C]C([C])=O)[C]1[C][C]c2c([C]=O)c([c][c]c2O1)[O];259.0945:[C](=[C]C([C])=O)[C]1[C][C]c2c([C]=O)c(c([C])[c]c2O1)[O] 314.151809184 CNP0211831 C19H22O4 91.0547:[C7H8-H]+;95.0849:[C7H10]+H+;106.0868:[C8H9]+H+;245.0788:[C14H13O4]+;259.0945:[C15H15O4]+ UHFFFAOYSA RFIWPVOJGKXGDB 308.7602233083068 91.0547_612.7;95.0849_392.9;106.0868_666.0;245.0788_865.8;259.0945_526.1 5 13 1103 1103_CNP0211831 0.8542271824239551 0.7975162186918485 InChI=1S/C19H22O4/c1-12(2)5-10-15-16(13-6-8-14(20)9-7-13)11-17(21)19(23-4)18(15)22-3/h5-9,11,20-21H,10H2,1-4H3 1684.0;1672.0;1572.0;348.0;348.0 2 91.0547:[C]([C]=C([C])[C])[c][c];95.0849:[C]([C]=C([C])[C])[c][c];106.0868:[C]([C]=C([C])[C])[c][c][c];245.0788:[c]1[c]c([c][c]c1[O])-c2[c]c(c(c([c]2)O[C])O[C])[O];259.0945:[c]1[c]c([c][c]c1[O])-c2[c]c(c(c(c2[C])O[C])O[C])[O] 314.151809184 CNP0181534 C19H22O4 91.0547:[C7H8-H]+;95.0849:[C7H9+H]+H+;106.0868:[C8H10]+;245.0788:[C14H13O4]+;259.0945:[C15H15O4]+ UHFFFAOYSA OOABKKMVGQQIHC 307.55290906106484 91.0547_612.7;95.0849_392.9;106.0868_666.0;245.0788_865.8;259.0945_526.1 5 13 1103 1103_CNP0181534 0.8614052528640718 0.7966603746664115 InChI=1S/C19H22O4/c1-12(2)5-8-14-15(21-11-16-19(3,4)23-16)9-6-13-7-10-17(20)22-18(13)14/h5-7,9-10,16H,8,11H2,1-4H3 1784.0;1684.0;1584.0;348.0;348.0 2 91.0547:[C]([C]=C([C])[C])[c][c];95.0849:[C]([C]=C([C])[C])[c][c];106.0868:[C]([C]=C([C])[C])[c][c][c];245.0788:[c]1[c]c2[c][c]c(=O)oc2[c]c1O[C][C]3C([C])([C])O3;259.0945:[c]1[c]c2[c][c]c(=O)oc2c([C])c1O[C][C]3C([C])([C])O3 314.151809184 CNP0190589 C19H22O4 91.0547:[C7H9-2H]+;95.0849:[C7H9+H]+H+;106.0868:[C8H10]+;245.0788:[C14H13O4]+;259.0945:[C15H15O4]+ UHFFFAOYSA XHFJLTKCCPBDNN 307.2228627077036 91.0547_612.7;95.0849_392.9;106.0868_666.0;245.0788_865.8;259.0945_526.1 5 13 1103 1103_CNP0190589 0.8153086482545089 0.7852902973711854 InChI=1S/C19H22O4/c1-11(2)5-7-13-17(21)14(8-6-12(3)4)19-16(18(13)22)15(20)9-10-23-19/h5-6,9-10,21-22H,7-8H2,1-4H3 1684.0;1784.0;1784.0;348.0;348.0 2 91.0547:[C]([C]=C([C])[C])[c][c];95.0849:[C]([C]=C([C])[C])[c][c];102.9705:[c]1[c]c(c([c])[c]o1)=O;245.0788:[C]([C]=C([C])[C])c1c([c]c(c2c([c][c]oc12)=O)[O])[O];259.0945:[C]([C]=C([C])[C])c1c(c([C])c(c2c([c][c]oc12)=O)[O])[O] 314.151809184 CNP0227345 C19H22O4 91.0547:[C7H8-H]+;95.0849:[C7H8+2H]+H+;102.9705:[C6HO2-2H]+;245.0788:[C14H13O4]+;259.0945:[C15H15O4]+ UHFFFAOYSA DNZGQFQVMYCNOP 302.8381238567096 91.0547_612.7;95.0849_392.9;102.9705_412.9;245.0788_865.8;259.0945_526.1 5 13 1103 1103_CNP0227345 0.8219863917951593 0.7398800205035773 InChI=1S/C19H22O4/c1-4-5-6-7-8-16-9-11-19(23-16)12-10-17(14-21-19)22-18(20)13-15(2)3/h8-9,11,15,17H,10,12-14H2,1-3H3 1056.0;896.0;896.0;448.0 2 169.0459:[C](=[C])C1([C][C][C]([C]O1)O[C]=O)[O];197.0782:[C]1=[C]C(=[C])OC12[C][C][C]([C]O2)O[C]=O;245.0788:C(#[C])C#C[C]=C1[C]=[C]C2([C][C][C]([C]O2)O[C]=O)O1;259.0945:C([C])#CC#C[C]=C1[C]=[C]C2([C][C][C]([C]O2)O[C]=O)O1 314.151809184 CNP0412921 C19H22O4 169.0459:[C8H9O4]+;197.0782:[C10H10O4+2H]+H+;245.0788:[C14H10O4+2H]+H+;259.0945:[C15H13O4+H]+H+ UHFFFAOYSA OREUTJZDPOZILC 285.3261756046609 169.0459_359.6;197.0782_559.4;245.0788_865.8;259.0945_526.1 4 13 1103 1103_CNP0412921 0.7747915498549328 0.7364178484584258 InChI=1S/C19H22O4/c1-14(2)5-4-10-19(3,21)11-12-22-16-8-6-15-7-9-18(20)23-17(15)13-16/h4-10,13,21H,11-12H2,1-3H3 1532.0;808.0;720.0;696.0;348.0 2 91.0547:[c]1[c]c([c])[c][c][c]1;106.0868:[C]([C]=[C][C][C])=C([C])[C];137.1322:[C]([C]=[C][C]([C])[C][C])=C([C])[C];245.0788:[c]1[c]c2[c][c]c(=O)oc2[c]c1O[C][C][C]([C]=[C])[O];259.0945:[c]1[c]c2[c][c]c(=O)oc2[c]c1O[C][C]C([C])([C]=[C])[O] 314.151809184 CNP0296566 C19H22O4 91.0547:[C7H4+2H]+H+;106.0868:[C8H11-H]+;137.1322:[C10H16]+H+;245.0788:[C14H12O4]+H+;259.0945:[C15H15O4]+ UHFFFAOYSA HMAHZBXKWRZTNG 283.99102898419113 91.0547_612.7;106.0868_666.0;137.1322_333.0;245.0788_865.8;259.0945_526.1 5 13 1103 1103_CNP0296566 0.7802382884272074 0.7286410967939857 InChI=1S/C19H22O4/c1-13(2)10-16(20)11-14(3)8-9-22-17-6-4-15-5-7-19(21)23-18(15)12-17/h4-8,10,12,16,20H,9,11H2,1-3H3 1532.0;1172.0;720.0;696.0;348.0 2 91.0547:[c]1[c]c([c])[c][c][c]1;106.0868:C([C])([C])=[C][C][C][C][C];137.1322:[C][C]=C([C])[C][C][C]=C([C])[C];245.0788:[c]1[c]c2[c][c]c(=O)oc2[c]c1O[C][C]=[C][C][C][O];259.0945:[c]1[c]c2[c][c]c(=O)oc2[c]c1O[C][C]=C([C])[C][C][O] 314.151809184 CNP0260451 C19H22O4 91.0547:[C7H4+2H]+H+;106.0868:[C8H12-2H]+;137.1322:[C10H16]+H+;245.0788:[C14H12O4]+H+;259.0945:[C15H15O4]+ UHFFFAOYSA VNADFOGBKXRWGC 280.9920146176028 91.0547_612.7;106.0868_666.0;137.1322_333.0;245.0788_865.8;259.0945_526.1 5 13 1103 1103_CNP0260451 0.7819715940995433 0.7241738184297238 InChI=1S/C19H22O4/c1-9(2)18(20)22-14-8-11(4)13-7-6-10(3)15(13)17-16(14)12(5)19(21)23-17/h13-17H,1,3-8H2,2H3 1408.0;1492.0;696.0;1144.0;1504.0;1044.0;796.0 2 91.0547:[C]1[C][C][C][C]1[C]=[C];95.0849:[C]([C][C]=[C])[C][C]=[C];106.0868:[C]1[C]C(=[C])[C][C]1[C]=[C];169.0459:C1(=[C])[C]([C]([C])O[C]=O)[C]OC1=O;197.0782:C(=[C])([C])C(=O)O[C]([C])[C]C(=[C])C(=O)[O];245.0788:[C](=[C])C(=O)O[C]1[C]C(=[C])[C][C][C]2[C]1C(=[C])C(=O)O2;259.0945:C(=[C])([C])C(=O)O[C]1[C]C(=[C])[C][C][C]2[C]1C(=[C])C(=O)O2 314.151809184 CNP0220887 C19H22O4 91.0547:[C7H8-H]+;95.0849:[C7H9+H]+H+;106.0868:[C8H10]+;169.0459:[C8H7O4+H]+H+;197.0782:[C10H11O4+H]+H+;245.0788:[C14H13O4]+;259.0945:[C15H16O4-H]+ UHFFFAOYSA CGGOVQNIIKDZDC 279.269260365949 91.0547_612.7;95.0849_392.9;106.0868_666.0;169.0459_359.6;197.0782_559.4;245.0788_865.8;259.0945_526.1 7 13 1103 1103_CNP0220887 0.7696684948312518 0.7114238376985842 InChI=1S/C19H22O4/c1-10(9-20)14-16(21)12-6-7-13-11(5-4-8-19(13,2)3)15(12)18(23)17(14)22/h6-7,10,20-21H,4-5,8-9H2,1-3H3 1772.0;1572.0;1572.0;1920.0;1044.0;696.0;696.0 2 91.0547:[C]1[C][C][C]([C])[c][c]1;95.0849:[C]([C])C([C])([C])[c][c];106.0868:[C]1[C][C][C]([C])c([c])[c]1;169.0459:[C]([C])([C][O])C(=C([c])[O])C([C]=O)=O;171.0064:[c]1[c]c2c([c][c]1)C(C([C]=C2[O])=O)=O;245.0788:[c]1[c]c2c(c([C])[c]1)C(C(C([C]([C])[C][O])=C2[O])=O)=O;259.0945:[C]([C])c1[c][c][c]c2c1C(C(C([C]([C])[C][O])=C2[O])=O)=O 314.15180918399994 CNP0111111 C19H22O4 91.0547:[C7H9-2H]+;95.0849:[C7H11]+;106.0868:[C8H10]+;169.0459:[C8H8O4]+H+;171.0064:[C10H3O3]+;245.0788:[C14H12O4]+H+;259.0945:[C15H14O4]+H+ UHFFFAOYSA LGZFJHSOBYVDLA 274.3523777089836 91.0547_612.7;95.0849_392.9;106.0868_666.0;169.0459_359.6;171.0064_266.4;245.0788_865.8;259.0945_526.1 7 13 1103 1103_CNP0111111 0.7808666287665955 0.7114238376985842 InChI=1S/C19H22O4/c1-10(9-20)14-16(21)12-6-7-13-11(5-4-8-19(13,2)3)15(12)18(23)17(14)22/h6-7,10,20,22H,4-5,8-9H2,1-3H3 1772.0;1572.0;1572.0;1920.0;1044.0;696.0;696.0 2 91.0547:[C]1[C][C][C]([C])[c][c]1;95.0849:[C]([C])C([C])([C])[c][c];106.0868:[C]1[C][C][C]([C])c([c])[c]1;169.0459:[C]([C])([C][O])C(C([c])=O)=C([C]=O)[O];171.0064:[c]1[c]c2c([c][c]1)C(C(=[C]C2=O)[O])=O;245.0788:[c]1[c]c2c(c([C])[c]1)C(C(=C([C]([C])[C][O])C2=O)[O])=O;259.0945:[C]([C])c1[c][c][c]c2c1C(C(=C([C]([C])[C][O])C2=O)[O])=O 314.15180918399994 CNP0138592 C19H22O4 91.0547:[C7H9-2H]+;95.0849:[C7H11]+;106.0868:[C8H10]+;169.0459:[C8H8O4]+H+;171.0064:[C10H3O3]+;245.0788:[C14H12O4]+H+;259.0945:[C15H14O4]+H+ UHFFFAOYSA PKEGICXVZMKJPR 274.3523777089836 91.0547_612.7;95.0849_392.9;106.0868_666.0;169.0459_359.6;171.0064_266.4;245.0788_865.8;259.0945_526.1 7 13 1103 1103_CNP0138592 0.7845710542986093 0.7109614558719164 InChI=1S/C19H22O4/c1-18(2)15(21)14(16(22)19(3,4)17(18)23)13(20)11-10-12-8-6-5-7-9-12/h5-9,21H,10-11H2,1-4H3 348.0;1539.0;348.0;1144.0;896.0;1772.0;1144.0 2 91.0547:[c]1[c][c][c]c([c]1)[C];95.0849:[C]([C])([C])[C][C]([C])[C];106.0868:[c]1[c][c][c]c([c]1)[C][C];169.0459:C([C]=O)(=[C][O])C(C([C])([C])[C]=O)=O;197.0782:C1([C]=O)=C([C]([C])C(C([C])([C])C1=O)=O)[O];245.0788:[C]([C][c][c])C(C1=C([C]([C])C(C([C])([C])C1=O)=O)[O])=O;259.0945:[c]1[c][c][c]c([c]1)[C][C]C(C(=C([C]([C])[C]=O)[O])[C]=O)=O 314.151809184 CNP0207522 C19H22O4 91.0547:[C7H7]+;95.0849:[C7H12-H]+;106.0868:[C8H9]+H+;169.0459:[C8H7O4+H]+H+;197.0782:[C10H10O4+2H]+H+;245.0788:[C14H15O4-2H]+;259.0945:[C15H13O4+H]+H+ UHFFFAOYSA KUWGTESSHWPSOB 274.17406550346897 91.0547_612.7;95.0849_392.9;106.0868_666.0;169.0459_359.6;197.0782_559.4;245.0788_865.8;259.0945_526.1 7 13 1103 1103_CNP0207522 0.8993076053704367 0.7109614558719164 InChI=1S/C19H22O4/c1-18(2)15(21)14(16(22)19(3,4)17(18)23)13(20)11-10-12-8-6-5-7-9-12/h5-9,14H,10-11H2,1-4H3 348.0;1539.0;348.0;1144.0;896.0;1772.0;1144.0 2 91.0547:[c]1[c][c][c]c([c]1)[C];95.0849:[C]([C])([C])[C][C]([C])[C];106.0868:[c]1[c][c][c]c([c]1)[C][C];169.0459:[C]([C]=O)([C]=O)C(C([C])([C])[C]=O)=O;197.0782:[C]1([C]=O)C([C]([C])C(C([C])([C])C1=O)=O)=O;245.0788:[C]([C][c][c])C([C]1C([C]([C])C(C([C])([C])C1=O)=O)=O)=O;259.0945:[c]1[c][c][c]c([c]1)[C][C]C([C](C([C]([C])[C]=O)=O)[C]=O)=O 314.151809184 CNP0320473 C19H22O4 91.0547:[C7H7]+;95.0849:[C7H12-H]+;106.0868:[C8H9]+H+;169.0459:[C8H7O4+H]+H+;197.0782:[C10H10O4+2H]+H+;245.0788:[C14H15O4-2H]+;259.0945:[C15H13O4+H]+H+ UHFFFAOYSA HDCYLHJYUHYIQL 274.17406550346897 91.0547_612.7;95.0849_392.9;106.0868_666.0;169.0459_359.6;197.0782_559.4;245.0788_865.8;259.0945_526.1 7 13 1103 1103_CNP0320473 0.9337477780035592 0.710535007618569 InChI=1S/C19H22O4/c1-12(2)9-10-22-17(13(3)4)11-15-16(20)7-5-14-6-8-18(21)23-19(14)15/h5-9,17,20H,3,10-11H2,1-2,4H3 360.0;348.0 2 245.0788:[c]1[c]c2[c][c]c(=O)oc2c([C][C](C(=[C])[C])[O])c1[O];259.0945:[c]1[c]c2[c][c]c(=O)oc2c([C][C](C(=[C])[C])O[C])c1[O] 314.151809184 CNP0160845 C19H22O4 245.0788:[C14H13O4]+;259.0945:[C15H15O4]+ UHFFFAOYSA VNYOONYHFCNVQK 274.0096106650506 245.0788_865.8;259.0945_526.1 2 13 1103 1103_CNP0160845 0.7951994558750621 0.710535007618569 InChI=1S/C19H22O4/c1-13(2)10-11-22-17-8-5-15-6-9-18(21)23-19(15)16(17)7-4-14(3)12-20/h4-6,8-10,20H,7,11-12H2,1-3H3 360.0;348.0 2 245.0788:[C]([C]=C([C])[C][O])c1c([c][c]c2[c][c]c(=O)oc21)[O];259.0945:[C]([C]=C([C])[C][O])c1c([c][c]c2[c][c]c(=O)oc21)O[C] 314.15180918399994 CNP0359478 C19H22O4 245.0788:[C14H13O4]+;259.0945:[C15H15O4]+ UHFFFAOYSA SYZQWDWNRPJWLK 274.0096106650506 245.0788_865.8;259.0945_526.1 2 13 1103 1103_CNP0359478 0.7801473751409397 0.710535007618569 InChI=1S/C19H22O4/c1-12(2)9-10-22-17-7-5-14-6-8-18(21)23-19(14)15(17)11-16(20)13(3)4/h5-9,13H,10-11H2,1-4H3 360.0;348.0 2 245.0788:[c]1[c]c2[c][c]c(=O)oc2c([C]C([C]([C])[C])=O)c1[O];259.0945:[c]1[c]c2[c][c]c(=O)oc2c([C]C([C]([C])[C])=O)c1O[C] 314.151809184 CNP0387450 C19H22O4 245.0788:[C14H13O4]+;259.0945:[C15H15O4]+ UHFFFAOYSA XWQPFCRDLSVCLK 274.0096106650506 245.0788_865.8;259.0945_526.1 2 13 1103 1103_CNP0387450 0.7938881600778813 0.710535007618569 InChI=1S/C19H22O4/c1-12(2)9-10-21-15-7-5-13-6-8-17(20)22-18(13)14(15)11-16-19(3,4)23-16/h5-9,16H,10-11H2,1-4H3 360.0;348.0 2 245.0788:[c]1[c]c2[c][c]c(=O)oc2c([C][C]3C([C])([C])O3)c1[O];259.0945:[c]1[c]c2[c][c]c(=O)oc2c([C][C]3C([C])([C])O3)c1O[C] 314.151809184 CNP0401066 C19H22O4 245.0788:[C14H13O4]+;259.0945:[C15H15O4]+ UHFFFAOYSA ZEUXWQSHLFZFPD 274.0096106650506 245.0788_865.8;259.0945_526.1 2 13 1103 1103_CNP0401066 0.7844598994738592 0.710535007618569 InChI=1S/C19H22O4/c1-12(2)9-10-22-17-7-5-14-6-8-18(21)23-19(14)15(17)11-16(20)13(3)4/h5-9,16,20H,3,10-11H2,1-2,4H3 360.0;348.0 2 245.0788:[c]1[c]c2[c][c]c(=O)oc2c([C][C](C(=[C])[C])[O])c1[O];259.0945:[c]1[c]c2[c][c]c(=O)oc2c([C][C](C(=[C])[C])[O])c1O[C] 314.151809184 CNP0424067 C19H22O4 245.0788:[C14H13O4]+;259.0945:[C15H15O4]+ UHFFFAOYSA CSQCCKSVBABVAJ 274.0096106650506 245.0788_865.8;259.0945_526.1 2 13 1103 1103_CNP0424067 0.7915832708428667 0.704134580662854 InChI=1S/C19H22O4/c1-13-7-5-3-2-4-6-8-15(20)10-14-11-16(21)12-18(23)19(14)17(22)9-13/h3,5-6,8,11-13,21,23H,2,4,7,9-10H2,1H3 1539.0;696.0;1144.0;696.0;1520.0;796.0;696.0 2 91.0547:[C]([C][C][C]=[C][C])=[C];95.0849:[C]([C][C][C]=[C])=[C][C];106.0868:[C]([C][C][C]=[C])=[C][C][C];137.1322:[C]([C][C][C]=[C])=[C][C][C]([C])[C];171.0064:c1([C]C([C])=O)[c][c][c]c(c1[C]=O)[O];245.0788:[C]([C])[C]=[C]C([C]c1[c]c([c]c(c1C([C])=O)[O])[O])=O;259.0945:[C]([C][C][C]=[C]C([C]c1[c]c([c]c(c1[C]=O)[O])[O])=O)=[C] 314.151809184 CNP0330257 C19H22O4 91.0547:[C7H8-H]+;95.0849:[C7H10]+H+;106.0868:[C8H11-H]+;137.1322:[C10H16]+H+;171.0064:[C10H5O3-2H]+;245.0788:[C14H14O4-H]+;259.0945:[C15H14O4]+H+ UHFFFAOYSA LXVZOLXTVYESFN 271.54136000966975 91.0547_612.7;95.0849_392.9;106.0868_666.0;137.1322_333.0;171.0064_266.4;245.0788_865.8;259.0945_526.1 7 13 1103 1103_CNP0330257 0.9488358743267064 0.7009219464615948 InChI=1S/C19H22O4/c1-10-16-13(11-6-4-5-7-12(11)18(21)22-16)8-14-15(20)9-19(2,3)23-17(10)14/h8,15,20H,4-7,9H2,1-3H3 1551.0;1651.0;2120.0;1920.0;1504.0;1920.0;1144.0;696.0 2 91.0547:[C]1[C][C][c]c([C]1)[c];95.0849:[C]1[C][C][c]c([C]1)[c];102.9705:[c]1[c]c([c])[c]oc1=O;106.0868:[C]([C])c([c][C][C])[c][c];171.0064:c1([C])c2c([c][c]c1[O])[c][c]c(=O)o2;197.0782:c([C])([c]oc=O)[c]OC([C])([C])[C][C][O];245.0788:[c]1[c]c2[c]c3[C]([C]C([C])([C])Oc3[c]c2oc1=O)[O];259.0945:c1([C])c2c([c]c3[C]([C]C([C])([C])Oc13)[O])[c][c]c(=O)o2 314.151809184 CNP0392240 C19H22O4 91.0547:[C7H8-H]+;95.0849:[C7H8+2H]+H+;102.9705:[C6HO2-2H]+;106.0868:[C8H9]+H+;171.0064:[C10H4O3-H]+;197.0782:[C10H13O4]+;245.0788:[C14H11O4+H]+H+;259.0945:[C15H14O4]+H+ UHFFFAOYSA BRGFMNKRRCZOMB 270.3024447736047 91.0547_612.7;95.0849_392.9;102.9705_412.9;106.0868_666.0;171.0064_266.4;197.0782_559.4;245.0788_865.8;259.0945_526.1 8 13 1103 1103_CNP0392240 0.7784921894821359 0.6947743934662607 InChI=1S/C18H22N2OS/c1-22-13-9-17(19-10-4-5-11-19)18(21)20-12-8-15-6-2-3-7-16(15)14-20/h2-7,10-11,17H,8-9,12-14H2,1H3 653.0;2034.0;753.0;677.0;610.0;1696.0;1596.0 2 91.0547:[c]1[c][c][c]c([c]1)[C];95.0849:[c]([c])c([C])[c][C][C];106.0868:[c]1[c][c]c([C])c([c]1)[C];169.0459:[c]1[c][c]n([c]1)[C]([C][C][S])[C]=O;197.0782:[c]1[c][c]n([c]1)[C]([C][C]S[C])C([N])=O;245.0788:[c]1[c][c]n([c]1)[C]([C][C][S])C(N2[C][C][c][c][C]2)=O;259.0945:[c]1[c][c]n([c]1)[C]([C][C][S])C(N2[C][C]c([c])[c][C]2)=O 314.145284324 CNP0133438 C18H22N2OS 91.0547:[C7H6]+H+;95.0849:[C7H8+2H]+H+;106.0868:[C8H8+H]+H+;169.0459:[C8H9NOS+H]+H+;197.0782:[C9H12N2OS]+H+;245.0788:[C13H15N2OS-2H]+;259.0945:[C14H16N2OS-H]+ UHFFFAOYSA GRVKPYNNMJFRSY 267.93171203738103 91.0547_612.7;95.0849_392.9;106.0868_666.0;169.0459_359.6;197.0782_559.4;245.0788_865.8;259.0945_526.1 7 13 1103 1103_CNP0133438 0.7581066152586979 0.6931088402359498 InChI=1S/C18H22N2OS/c21-18(13-6-2-1-3-7-13)20-11-10-14(12-20)17-19-15-8-4-5-9-16(15)22-17/h4-5,8-9,13-14H,1-3,6-7,10-12H2 1048.0;1882.0;1694.0;696.0;696.0 2 95.0849:[C]1[C][C][C][C]([C]1)[C];169.0459:[C]1[C][C]([C]N1C([C][C])=O)[c]s;197.0782:[c]1[c][c]c([c][c]1)n[c][C]2[C][C]N([C]2)[C]=O;245.0788:[c]1[c][c]c2c([c]1)sc([C]3[C][C]N([C]3)C([C])=O)n2;259.0945:[c]1[c][c]c2c([c]1)sc([C]3[C][C]N([C]3)C([C][C])=O)n2 314.145284324 CNP0010711 C18H22N2OS 95.0849:[C7H11]+;169.0459:[C8H10NOS]+H+;197.0782:[C12H11N2O-2H]+;245.0788:[C13H12N2OS]+H+;259.0945:[C14H14N2OS]+H+ UHFFFAOYSA JSIYBQDRXQGYSL 267.2894106908098 95.0849_392.9;169.0459_359.6;197.0782_559.4;245.0788_865.8;259.0945_526.1 5 13 1103 1103_CNP0010711 0.7540303704532891 0.6916882444133124 InChI=1S/C19H22O4/c1-10-8-18-9-11(10)4-5-12(18)19-7-3-6-17(2,16(22)23-19)14(19)13(18)15(20)21/h5,11,13-14H,1,3-4,6-9H2,2H3,(H,20,21) 1492.0;1492.0;1392.0;1392.0;696.0;1392.0;1044.0 2 91.0547:[C]=1[C][C][C][C]([C])[C]1;95.0849:C1(=[C])[C][C][C][C]1[C];106.0868:[C]([C][C]([C])C(=[C])[C])=[C];169.0459:[C]1([C]C(=O)[O])[C]([C])C(=O)O[C]1[C];197.0782:[C]1[C][C][C]2[C]([C]C(=O)[O])C1([C])C(=O)O2;245.0788:C1(=[C])[C]C2([C][C]1[C])C(=[C])[C]([C][C]2C(=O)[O])O[C]=O;259.0945:[C]=1[C][C][C][C]2C1C34[C][C][C][C]([C]3[C]2C(=O)[O])C(=O)O4 314.151809184 CNP0081235 C19H22O4 91.0547:[C7H8-H]+;95.0849:[C7H9+H]+H+;106.0868:[C8H10]+;169.0459:[C8H8O4]+H+;197.0782:[C10H12O4]+H+;245.0788:[C14H13O4]+;259.0945:[C15H15O4]+ UHFFFAOYSA URQVNHAGIRVMLB 266.74157433637333 91.0547_612.7;95.0849_392.9;106.0868_666.0;169.0459_359.6;197.0782_559.4;245.0788_865.8;259.0945_526.1 7 13 1103 1103_CNP0081235 0.7596833841572317 0.685602575162947 InChI=1S/C19H22O4/c1-4-5-6-7-8-9-10-11-12-13-14-19(23-18(3)21)15-16-22-17(2)20/h4-5,10-13,19H,14-16H2,1-3H3 448.0;1160.0;960.0;1285.0;696.0 2 91.0547:[C]([C])=[C]C#CC#[C];169.0459:[C]([C])[C]([C][C]O[C]=O)OC([C])=O;197.0782:[C]([C])=[C][C][C]([C][C]O[C]=O)OC([C])=O;245.0788:C([C])#C[C]=[C][C]=[C][C][C]([C][C]O[C]=O)OC([C])=O;259.0945:C(#[C])C#C[C]=[C][C]=[C][C][C]([C][C]O[C]=O)OC([C])=O 314.151809184 CNP0300779 C19H22O4 91.0547:[C7H5+H]+H+;169.0459:[C8H11O4-2H]+;197.0782:[C10H13O4]+;245.0788:[C14H14O4-H]+;259.0945:[C15H14O4]+H+ UHFFFAOYSA VFLBRKFVSDXIMN 264.3947063509129 91.0547_612.7;169.0459_359.6;197.0782_559.4;245.0788_865.8;259.0945_526.1 5 13 1103 1103_CNP0300779 0.7535788267286923 0.6842705882087118 InChI=1S/C19H22O4/c1-9-10-4-7-18-12(9)17(18,8-10)11(14(20)21)13-16(2)5-3-6-19(13,18)23-15(16)22/h10-13H,1,3-8H2,2H3,(H,20,21) 1492.0;1392.0;1392.0;1392.0;696.0;1392.0;1144.0 2 91.0547:C1(=[C])[C]([C])[C][C][C]1;95.0849:[C][C][C]([C])C(=[C])[C];106.0868:[C]1[C][C]([C])C(=[C])[C][C]1;169.0459:[C]1([C]C(=O)[O])[C]([C])C(=O)O[C]1[C];197.0782:[C]1[C][C][C]2[C]([C]C(=O)[O])C1([C])C(=O)O2;245.0788:C1(=[C])[C]([C])[C]C23[C]([C][C](C3([C])[C]12)O[C]=O)C(=O)[O];259.0945:[C]1[C][C]2[C]C34[C]([C]5[C]C(=O)O[C]5C14[C]3C2=[C])C(=O)[O] 314.151809184 CNP0360076 C19H22O4 91.0547:[C7H8-H]+;95.0849:[C7H10]+H+;106.0868:[C8H10]+;169.0459:[C8H8O4]+H+;197.0782:[C10H12O4]+H+;245.0788:[C14H13O4]+;259.0945:[C15H13O4+H]+H+ UHFFFAOYSA UBTGATSHLHMEAN 263.8810409821027 91.0547_612.7;95.0849_392.9;106.0868_666.0;169.0459_359.6;197.0782_559.4;245.0788_865.8;259.0945_526.1 7 13 1103 1103_CNP0360076 0.7532277581572413 0.6780179652114527 InChI=1S/C19H22O4/c1-13(2)10-16(20)11-14(3)8-9-22-17-6-4-15-5-7-19(21)23-18(15)12-17/h4-7,10,12,14H,8-9,11H2,1-3H3 1532.0;1103.0;696.0;348.0 2 91.0547:[c]1[c]c([c])[c][c][c]1;137.1322:[C][C][C]([C])[C][C][C]=C([C])[C];245.0788:[c]1[c]c2[c][c]c(=O)oc2[c]c1O[C][C][C][C][C]=O;259.0945:[c]1[c]c2[c][c]c(=O)oc2[c]c1O[C][C][C]([C])[C][C]=O 314.151809184 CNP0140340 C19H22O4 91.0547:[C7H4+2H]+H+;137.1322:[C10H17]+;245.0788:[C14H12O4]+H+;259.0945:[C15H15O4]+ UHFFFAOYSA KPNKXSJZQMNIFW 261.46978921442906 91.0547_612.7;137.1322_333.0;245.0788_865.8;259.0945_526.1 4 13 1103 1103_CNP0140340 0.7633705670610779 0.677840896664109 InChI=1S/C19H22O4/c1-8-5-6-11-15(18(11,3)4)13-9(2)16(20)10-7-19(22,23)17(21)14(10)12(8)13/h11,15,20,22-23H,1,5-7H2,2-4H3 2020.0;796.0;1144.0;2020.0;1224.0;796.0;796.0 2 91.0547:[c]([c])[C]1[C]C1([C])[C];95.0849:[C]([C])[C]1[C]C1([C])[C];106.0868:[C]([C][C]=[C])[C]1[C][C]1[C];137.1322:[C]([C])[C]1[C]([c][c][C])C1([C])[C];169.0459:[c]([C])c(c1[C]C(C([c]1)=O)([O])[O])[O];245.0788:[C][C]C(=[C])c1[c]c([C])c(c2[C]C(C(c21)=O)([O])[O])[O];259.0945:c1([C])c([c]c2c([C]C(C2=O)([O])[O])c1[O])[C]3[C]C3([C])[C] 314.151809184 CNP0129072 C19H22O4 91.0547:[C7H8-H]+;95.0849:[C7H12-H]+;106.0868:[C8H11-H]+;137.1322:[C10H15+H]+H+;169.0459:[C8H8O4]+H+;245.0788:[C14H14O4-H]+;259.0945:[C15H16O4-H]+ UHFFFAOYSA PZUUDAZXGITTCS 261.4015047763669 91.0547_612.7;95.0849_392.9;106.0868_666.0;137.1322_333.0;169.0459_359.6;245.0788_865.8;259.0945_526.1 7 13 1103 1103_CNP0129072 0.8446508978568451 0.6758546261043814 InChI=1S/C19H22O4/c1-6-18(2,3)13-8-11-7-12-9-16(19(4,5)21)22-14(12)10-15(11)23-17(13)20/h6-8,10,16,21H,1,9H2,2-5H3 1915.0;696.0;1451.0;1920.0;1256.0;2284.0;348.0 2 91.0547:[C](=[C])C([C])([C])[c][c];95.0849:[C](=[C])C([C])([C])[c][c];106.0868:[C](=[C])C([C])([C])c([c])[c];169.0459:[c]([c][c]oc=O)O[C]C([C])([C])[O];171.0064:c12[c]c([C])c([c]c1oc([c][c]2)=O)[O];197.0782:[c]1[C][C](C([C])([C])[O])Oc1[c][c]oc=O;245.0788:c12[c]c3[C][C](C([C])([C])[O])Oc3[c]c1oc([c][c]2)=O 314.151809184 CNP0210737 C19H22O4 91.0547:[C7H9-2H]+;95.0849:[C7H10]+H+;106.0868:[C8H10]+;169.0459:[C8H9O4]+;171.0064:[C10H5O3-2H]+;197.0782:[C10H11O4+H]+H+;245.0788:[C14H13O4]+ UHFFFAOYSA JCDLLLXYAICSQV 260.6355224997575 91.0547_612.7;95.0849_392.9;106.0868_666.0;169.0459_359.6;171.0064_266.4;197.0782_559.4;245.0788_865.8 7 13 1103 1103_CNP0210737 0.7753779710958102 0.6699583029371182 InChI=1S/C19H22O4/c1-19(2,23)11-10-15-16(20)12-14(17(21)18(15)22)9-8-13-6-4-3-5-7-13/h3-7,10-12,20-23H,8-9H2,1-2H3 348.0;1772.0;348.0;1572.0;896.0;1772.0;1672.0 2 91.0547:[c]1[c][c][c]c([c]1)[C];95.0849:[c]([c])c([c][c])[C][C];106.0868:[c]1[c][c][c]c([c]1)[C][C];169.0459:[C](=[C]c([c][O])c([c][O])[O])[C]([C])[O];197.0782:[C](=[C]c1c([c][c]c(c1[O])[O])[O])[C]([C])[O];245.0788:[C]([C][c][c])c1[c]c(c([C]=[C][C]([C])[O])c(c1[O])[O])[O];259.0945:[c]([c])[c][C][C]c1[c]c(c([C]=[C][C]([C])[O])c(c1[O])[O])[O] 314.151809184 CNP0262730 C19H22O4 91.0547:[C7H7]+;95.0849:[C7H8+2H]+H+;106.0868:[C8H9]+H+;169.0459:[C8H9O4]+;197.0782:[C10H10O4+2H]+H+;245.0788:[C14H15O4-2H]+;259.0945:[C15H16O4-H]+ UHFFFAOYSA VDFLDHHNEJWHCI 258.3616736420747 91.0547_612.7;95.0849_392.9;106.0868_666.0;169.0459_359.6;197.0782_559.4;245.0788_865.8;259.0945_526.1 7 13 1103 1103_CNP0262730 0.828996907719741 0.6699583029371182 InChI=1S/C19H22O4/c1-19(2,23)11-10-15-14(12-16(20)18(22)17(15)21)9-8-13-6-4-3-5-7-13/h3-7,10-12,20-23H,8-9H2,1-2H3 348.0;1772.0;348.0;1572.0;896.0;1772.0;1672.0 2 91.0547:[c]1[c][c][c]c([c]1)[C];95.0849:[c]([c])c([c][c])[C][C];106.0868:[c]1[c][c][c]c([c]1)[C][C];169.0459:[C](=[C][c]c(c([c][O])[O])[O])[C]([C])[O];197.0782:[C](=[C]c1[c][c]c(c(c1[O])[O])[O])[C]([C])[O];245.0788:[C]([C][c][c])c1[c]c(c(c(c1[C]=[C][C]([C])[O])[O])[O])[O];259.0945:[c]([c])[c][C][C]c1[c]c(c(c(c1[C]=[C][C]([C])[O])[O])[O])[O] 314.151809184 CNP0424626 C19H22O4 91.0547:[C7H7]+;95.0849:[C7H8+2H]+H+;106.0868:[C8H9]+H+;169.0459:[C8H9O4]+;197.0782:[C10H10O4+2H]+H+;245.0788:[C14H15O4-2H]+;259.0945:[C15H16O4-H]+ UHFFFAOYSA HZQNOMDDQCKGRY 258.3616736420747 91.0547_612.7;95.0849_392.9;106.0868_666.0;169.0459_359.6;197.0782_559.4;245.0788_865.8;259.0945_526.1 7 13 1103 1103_CNP0424626 0.809376923805256 0.6438019979611445 InChI=1S/C19H22O4/c1-19(2)9-8-13-14(23-19)10-15(21-3)16-11-6-4-5-7-12(11)18(20)22-17(13)16/h10H,4-9H2,1-3H3 1551.0;1651.0;2032.0;1504.0;708.0;696.0 2 91.0547:[C]1[C][C][c]c([C]1)[c];95.0849:[C]1[C][C][c]c([C]1)[c];106.0868:[C]1[C][C]c([c][C]1)[c][c];171.0064:[c]1[c]c2c([c][c][c]c2oc1=O)O[C];245.0788:[C]1[C][C]c2c([C]1)c(=O)oc3[c]c([c]c(c23)O[C])[O];259.0945:[C]1[C]c2c([c]c(c3[c][c]c(=O)oc23)O[C])OC1([C])[C] 314.151809184 CNP0385049 C19H22O4 91.0547:[C7H8-H]+;95.0849:[C7H8+2H]+H+;106.0868:[C8H8+H]+H+;171.0064:[C10H4O3-H]+;245.0788:[C14H12O4]+H+;259.0945:[C15H14O4]+H+ UHFFFAOYSA ISVJBPVLDBOBAV 248.2747970405627 91.0547_612.7;95.0849_392.9;106.0868_666.0;171.0064_266.4;245.0788_865.8;259.0945_526.1 6 13 1103 1103_CNP0385049 0.7558467710068489 0.6436278862345797 InChI=1S/C19H22O4/c1-10(2)15-11-8-13-16-18(3,12(11)9-14(20)23-15)6-5-7-19(16,4)17(21)22-13/h5-6,8-10,13,15-16H,7H2,1-4H3 1492.0;1392.0;1756.0;1756.0;1044.0;708.0 2 91.0547:[C](=[C][C])[C]([C])[C]=[C];95.0849:[C](=[C][C][C][C])[C][C];106.0868:[C]([C])[C]([C])[C][C]([C])[C];197.0782:[C]([C])([C])[C]([C]=[C][C]O[C]=O)OC([C])=O;245.0788:C12=[C][C]3[C]([C]([C])C2=[C]C(=O)O[C]1)C([C])([C])C(=O)O3;259.0945:[C]1=[C][C]C2([C])[C]3[C]([C]=[C]C(=[C]C(=O)[O])C13[C])OC2=O 314.151809184 CNP0294751 C19H22O4 91.0547:[C7H8-H]+;95.0849:[C7H10]+H+;106.0868:[C8H11-H]+;197.0782:[C10H11O4+H]+H+;245.0788:[C14H13O4]+;259.0945:[C15H14O4]+H+ UHFFFAOYSA UGIMLHRNXYTEFO 248.207652866248 91.0547_612.7;95.0849_392.9;106.0868_666.0;197.0782_559.4;245.0788_865.8;259.0945_526.1 6 13 1103 1103_CNP0294751 0.7365527190282966 0.6433961350972536 InChI=1S/C19H22O4/c1-9(2)10-7-11-14(21)8-12-16(15(11)18(23)17(10)22)13(20)5-6-19(12,3)4/h7-9,21-23H,5-6H2,1-4H3 2548.0;2184.0;1967.0;1244.0;696.0;696.0 2 91.0547:[C]([C])([C])[c][c][c][c];95.0849:[C]([C])C([C])([C])[c][c];106.0868:[C]1[C][C][c][c]C1([C])[C];171.0064:[c]1[c]c2c([c][c][c]c2c(c1[O])[O])[O];245.0788:[C]([C])([C])c1[c]c2c([c][c]c([C]=O)c2c(c1[O])[O])[O];259.0945:[C]([C])([C])c1[c]c2c([c][c]c(C([C])=O)c2c(c1[O])[O])[O] 314.151809184 CNP0177218 C19H22O4 91.0547:[C7H8-H]+;95.0849:[C7H11]+;106.0868:[C8H10]+;171.0064:[C10H5O3-2H]+;245.0788:[C14H12O4]+H+;259.0945:[C15H14O4]+H+ UHFFFAOYSA JGLJXSKAUCHGPY 248.11828071958524 91.0547_612.7;95.0849_392.9;106.0868_666.0;171.0064_266.4;245.0788_865.8;259.0945_526.1 6 13 1103 1103_CNP0177218 0.9287097523483541 0.6399102933604819 InChI=1S/C19H22O4/c1-7-12(4)19(20)22-13(5)14-8-9-16-15(10-14)18(21-6)17(23-16)11(2)3/h7-10,13H,2H2,1,3-6H3 1915.0;696.0;348.0 2 106.0868:[c]1[c]c([c][c][c]1)[C][C];245.0788:[c]1[c]c([c]c2c1oc([C]=[C])c2O[C])[C]([C])O[C]=O;259.0945:[c]1[c]c([c]c2c1oc(C(=[C])[C])c2O[C])[C]([C])O[C]=O 314.151809184 CNP0149146 C19H22O4 106.0868:[C8H7+2H]+H+;245.0788:[C14H12O4]+H+;259.0945:[C15H15O4]+ UHFFFAOYSA NPRROMMABFEKQA 246.77400615620508 106.0868_666.0;245.0788_865.8;259.0945_526.1 3 13 1103 1103_CNP0149146 0.7445121813131066 0.6333050547089516 InChI=1S/C19H22O4/c1-17(2)6-7-19(18(3,21)11-17)10-13-8-12-4-5-16(20)22-14(12)9-15(13)23-19/h4-5,8-9,21H,6-7,10-11H2,1-3H3 1156.0;1068.0;1856.0;696.0;696.0 2 95.0849:C([C])([C])([C])[C][C][C];137.1322:[C]1[C]C([C])([C])[C][C]([C])[C]1[C];171.0064:[c]1[c]c2[C][C]Oc2[c]c1oc([c])=O;245.0788:[c]1[c]c2[c]c3[C]C([C])([C]([C])[O])Oc3[c]c2oc1=O;259.0945:[c]1[c]c2[c]c3[C]C([C])(C([C])([C])[O])Oc3[c]c2oc1=O 314.15180918399994 CNP0183464 C19H22O4 95.0849:[C7H12-H]+;137.1322:[C10H16]+H+;171.0064:[C10H5O3-2H]+;245.0788:[C14H12O4]+H+;259.0945:[C15H14O4]+H+ UHFFFAOYSA PHDFOXWAVPKPAY 244.22677223831323 95.0849_392.9;137.1322_333.0;171.0064_266.4;245.0788_865.8;259.0945_526.1 5 13 1103 1103_CNP0183464 0.771375043044643 0.6229372060296586 InChI=1S/C19H22O4/c1-18(2)9-7-12-11-13-8-10-19(3,4)23-17(13)14(16(12)22-18)5-6-15(20)21/h7-11H,5-6H2,1-4H3,(H,20,21) 2020.0;2144.0;1932.0;2196.0;808.0;972.0 2 91.0547:[C]=[C][c][c][c][C]=[C];95.0849:[C](=[C][c][c])[C]([C])[C];106.0868:[C](=[C][c][c][c])[C]([C])[C];197.0782:[C]([C]c([c]OC([C])([C])[C])[c][O])C(=O)[O];245.0788:[C]([C]c1c([c][c]c2[C]=[C]C([C])([C])Oc21)[O])C(=O)[O];259.0945:[C]([C]c1c(c([C])[c]c2[C]=[C]C([C])([C])Oc21)[O])C(=O)[O] 314.151809184 CNP0184086 C19H22O4 91.0547:[C7H5+H]+H+;95.0849:[C7H8+2H]+H+;106.0868:[C8H9]+H+;197.0782:[C10H12O4]+H+;245.0788:[C14H14O4-H]+;259.0945:[C15H15O4]+ UHFFFAOYSA XXLBKSUTQWBRKZ 240.22853126554432 91.0547_612.7;95.0849_392.9;106.0868_666.0;197.0782_559.4;245.0788_865.8;259.0945_526.1 6 13 1103 1103_CNP0184086 0.7589901111851586 0.621693015850036 InChI=1S/C14H24N2O6/c1-7(2)5-9(13(19)20)15-11(17)12(18)16-10(14(21)22)6-8(3)4/h7-10H,5-6H2,1-4H3,(H,15,17)(H,16,18)(H,19,20)(H,21,22)/p-2 753.0;896.0;448.0 2 169.0459:[C]([C])[C][C](C(=O)[O-])[N]C([C]=O)=O;245.0788:[C]([C])[C][C](C(=O)[O-])[N]C(C([N][C]C(=O)[O-])=O)=O;259.0945:[C]([C])([C])[C][C](C(=O)[O-])[N]C(C([N][C]C(=O)[O-])=O)=O 314.14888358382 CNP0088720 C14H22N2O6-2 169.0459:[C7H8NO4-H]+;245.0788:[C9H10N2O6+2H]+H+;259.0945:[C10H13N2O6+H]+H+ UHFFFAOYSA NLBWWURQVQBCBC 239.74872370777976 169.0459_359.6;245.0788_865.8;259.0945_526.1 3 13 1103 1103_CNP0088720 0.7182442544971734 0.6096572797947997 InChI=1S/C19H22O4/c1-18-10-7-11-19(2,17(21)23-4)15(18)14(16(20)22-3)12-8-5-6-9-13(12)18/h5-6,8-9H,7,10-11H2,1-4H3 1508.0;1920.0;1508.0;1656.0;1656.0;1656.0;1144.0 2 91.0547:[c]1[c][c]c([c][c]1)[C];95.0849:[C]([C][C])[C]([C])[c][c];106.0868:[C]1[C][C][C]([C])[C][C]1[C];169.0459:[C](=[C]C(=O)O[C])[C]([C])C(=O)O[C];197.0782:[C]([C])C([C])([C]=[C]C(=O)O[C])C(=O)O[C];245.0788:[c]([c])c([c][c][c])C(=[C][C]([C])C(=O)O[C])C(=O)O[C];259.0945:[c]1[c][c]c2c([c]1)[C]C(=C2C(=O)O[C])[C]([C])C(=O)O[C] 314.151809184 CNP0156478 C19H22O4 91.0547:[C7H4+2H]+H+;95.0849:[C7H10]+H+;106.0868:[C8H12-2H]+;169.0459:[C8H9O4]+;197.0782:[C10H13O4]+;245.0788:[C14H13O4]+;259.0945:[C15H13O4+H]+H+ UHFFFAOYSA FCZPIAMKYYTWKG 235.1072812521633 91.0547_612.7;95.0849_392.9;106.0868_666.0;169.0459_359.6;197.0782_559.4;245.0788_865.8;259.0945_526.1 7 13 1103 1103_CNP0156478 0.7519747409961909 0.5994665544401694 InChI=1S/C19H22O4/c1-12-4-8-17(20)19(2,3)15(12)11-22-14-7-5-13-6-9-18(21)23-16(13)10-14/h5-7,9-10,15,17,20H,1,4,8,11H2,2-3H3 1532.0;1044.0;1256.0;720.0;1044.0;796.0 2 91.0547:[c]1[c]c([c])[c][c][c]1;95.0849:C(=[C])([C])[C][C]([C])[C];106.0868:[C]([C][C]=[C])[C][C]([C])[C];137.1322:[C]1[C]C(=[C])[C]([C])C([C])([C])[C]1;245.0788:[c]1[c]c2[c][c]c(=O)oc2[c]c1O[C][C][C]([C])[C][O];259.0945:[c]1[c]c2[c][c]c(=O)oc2[c]c1O[C][C]C([C])([C])[C][O] 314.151809184 CNP0152889 C19H22O4 91.0547:[C7H4+2H]+H+;95.0849:[C7H11]+;106.0868:[C8H12-2H]+;137.1322:[C10H16]+H+;245.0788:[C14H13O4]+;259.0945:[C15H16O4-H]+ UHFFFAOYSA QKMPWIUEEJHCBZ 231.1773458416962 91.0547_612.7;95.0849_392.9;106.0868_666.0;137.1322_333.0;245.0788_865.8;259.0945_526.1 6 13 1103 1103_CNP0152889 0.7288801536057249 0.5994665544401694 InChI=1S/C19H22O4/c1-12-4-8-17(20)19(2,3)15(12)11-22-14-7-5-13-6-9-18(21)23-16(13)10-14/h4-7,9-10,15,17,20H,8,11H2,1-3H3 1532.0;1044.0;1256.0;720.0;1044.0;796.0 2 91.0547:[c]1[c]c([c])[c][c][c]1;95.0849:C([C])(=[C])[C][C]([C])[C];106.0868:[C]([C]=[C][C])[C][C]([C])[C];137.1322:[C]1[C]=C([C])[C]([C])C([C])([C])[C]1;245.0788:[c]1[c]c2[c][c]c(=O)oc2[c]c1O[C][C][C]([C])[C][O];259.0945:[c]1[c]c2[c][c]c(=O)oc2[c]c1O[C][C]C([C])([C])[C][O] 314.151809184 CNP0300513 C19H22O4 91.0547:[C7H4+2H]+H+;95.0849:[C7H11]+;106.0868:[C8H12-2H]+;137.1322:[C10H16]+H+;245.0788:[C14H13O4]+;259.0945:[C15H16O4-H]+ UHFFFAOYSA FMQSWAKDOUHJDV 231.1773458416962 91.0547_612.7;95.0849_392.9;106.0868_666.0;137.1322_333.0;245.0788_865.8;259.0945_526.1 6 13 1103 1103_CNP0300513 0.7322133614751918 0.5977409256448514 InChI=1S/C19H22O4/c1-11-7-8-12(2)16-10-18(22-13(3)20)17(9-15(11)16)19(5,6)23-14(4)21/h7-10H,1-6H3 1672.0;2648.0;1324.0;1572.0;1224.0;1672.0;1572.0 2 91.0547:[c]1[c][c][c][c]c1[C];95.0849:[c]([c]c([C])[c])[c][C];106.0868:[c]1[c]c([C])[c][c]c1[C];169.0459:C([C])(=O)OC([C])([C])[c][c]O[C]=O;197.0782:C([C])(=O)O[c]c([c])C([C])([C])OC([C])=O;245.0788:C([C])(=O)Oc1[c][c]c([c]c1C([C])([C])OC([C])=O)[c];259.0945:[c]([c])c1[c]c(c([c][c]1)C([C])([C])OC([C])=O)OC([C])=O 314.151809184 CNP0080334 C19H22O4 91.0547:[C7H5+H]+H+;95.0849:[C7H8+2H]+H+;106.0868:[C8H8+H]+H+;169.0459:[C8H9O4]+;197.0782:[C10H13O4]+;245.0788:[C14H14O4-H]+;259.0945:[C15H15O4]+ UHFFFAOYSA KERQGMIJCAPSCY 230.51187704805824 91.0547_612.7;95.0849_392.9;106.0868_666.0;169.0459_359.6;197.0782_559.4;245.0788_865.8;259.0945_526.1 7 13 1103 1103_CNP0080334 0.744147275709236 0.5945427462405434 InChI=1S/C19H22O4/c1-11(20)18-14-5-3-2-4-12(14)8-15(21)19(18)13-6-7-16-17(9-13)23-10-22-16/h6-9,14-15,18-19,21H,2-5,10H2,1H3 1616.0;696.0;1056.0;1639.0;1144.0;696.0 2 91.0547:[c]1[c]c([c][c][c]1)[C];95.0849:[C]1[C][C]C(=[C])[C][C]1;106.0868:[C]1[C][C]C(=[C][C])[C][C]1;137.1322:[C]1[C][C]C(=[C])[C]([C]1)[C][C][C];245.0788:[c]1[c]c([c]c2c1O[C]O2)[C]3[C]([C]=[C][C][C]3[C]=O)[O];259.0945:[c]1[c]c([c]c2c1O[C]O2)[C]3[C]([C]=[C][C][C]3C([C])=O)[O] 314.151809184 CNP0289390 C19H22O4 91.0547:[C7H4+2H]+H+;95.0849:[C7H10]+H+;106.0868:[C8H9]+H+;137.1322:[C10H14+2H]+H+;245.0788:[C14H11O4+H]+H+;259.0945:[C15H14O4]+H+ UHFFFAOYSA OGCQARVJQIYDIM 229.27853613731477 91.0547_612.7;95.0849_392.9;106.0868_666.0;137.1322_333.0;245.0788_865.8;259.0945_526.1 6 13 1103 1103_CNP0289390 0.8424134431967613 0.5874675971080403 InChI=1S/C19H22O4/c1-12(2)16(20)8-5-13(3)4-6-14-10-15-7-9-19(22)23-18(15)11-17(14)21/h4,7,9-11,16,20-21H,1,5-6,8H2,2-3H3 1772.0;1572.0;1172.0;808.0;1244.0;696.0 2 91.0547:[C]([C]=C([C])[C])[c][c];95.0849:[C]([C]=C([C])[C][C])[c];106.0868:[C]([C][C][C])[C]C(=[C])[C];137.1322:[C][C]=C([C])[C][C][C]C(=[C])[C];245.0788:[C]([C]=C([C])[C][C][C][O])c1[c][c]c([c]c1[O])oc=O;259.0945:[C]([C]=[C][C][C][C][O])c1[c]c2[c][c]c(=O)oc2[c]c1[O] 314.151809184 CNP0180415 C19H22O4 91.0547:[C7H9-2H]+;95.0849:[C7H10]+H+;106.0868:[C8H12-2H]+;137.1322:[C10H15+H]+H+;245.0788:[C14H15O4-2H]+;259.0945:[C15H14O4]+H+ UHFFFAOYSA JNKSCQWYFFFACD 226.5500866754199 91.0547_612.7;95.0849_392.9;106.0868_666.0;137.1322_333.0;245.0788_865.8;259.0945_526.1 6 13 1103 1103_CNP0180415 0.7661038011867569 0.5836353481541275 InChI=1S/C19H22O4/c1-11-7-14(20)8-16-15(11)4-3-12(2)19(16)9-17(23-18(19)21)13-5-6-22-10-13/h5-7,10,12,15-17H,3-4,8-9H2,1-2H3 1539.0;1392.0;1439.0;1392.0;1144.0;696.0 2 91.0547:C1([C])=[C][C][C][C][C]1;95.0849:[C]1[C][C]([C])[C][C][C]1;106.0868:C1([C])=[C][C][C][C][C]1[C];137.1322:[C]([C][C][C])[C](C([C])=[C])[C][C];245.0788:[c]1[c]c([c]o1)[C]2[C][C]([C]3[C]C([C]=[C][C]3)=O)C(=O)O2;259.0945:[c]1[c]c([c]o1)[C]2[C][C]([C]3[C]C([C]=C([C])[C]3)=O)C(=O)O2 314.151809184 CNP0160734 C19H22O4 91.0547:[C7H8-H]+;95.0849:[C7H10]+H+;106.0868:[C8H10]+;137.1322:[C10H16]+H+;245.0788:[C14H11O4+H]+H+;259.0945:[C15H14O4]+H+ UHFFFAOYSA PHTWCRQCDPNVLQ 225.0722241738204 91.0547_612.7;95.0849_392.9;106.0868_666.0;137.1322_333.0;245.0788_865.8;259.0945_526.1 6 13 1103 1103_CNP0160734 0.7322601017537091 0.5836353481541275 InChI=1S/C19H22O4/c1-11-7-14(20)8-16-15(11)4-3-12(2)19(16)10-23-17(18(19)21)13-5-6-22-9-13/h5-7,9,12,15-17H,3-4,8,10H2,1-2H3 1539.0;1392.0;1439.0;1392.0;1144.0;696.0 2 91.0547:C1([C])=[C][C][C][C][C]1;95.0849:[C]1[C][C]([C])[C][C][C]1;106.0868:C1([C])=[C][C][C][C][C]1[C];137.1322:[C]([C][C][C])[C](C([C])=[C])[C][C];245.0788:[c]1[c]c([c]o1)[C]2C([C]([C]O2)[C]3[C]C([C]=[C][C]3)=O)=O;259.0945:[c]1[c]c([c]o1)[C]2C([C]([C]O2)[C]3[C]C([C]=C([C])[C]3)=O)=O 314.151809184 CNP0348655 C19H22O4 91.0547:[C7H8-H]+;95.0849:[C7H10]+H+;106.0868:[C8H10]+;137.1322:[C10H16]+H+;245.0788:[C14H11O4+H]+H+;259.0945:[C15H14O4]+H+ UHFFFAOYSA BGKIISXUCXQGJO 225.0722241738204 91.0547_612.7;95.0849_392.9;106.0868_666.0;137.1322_333.0;245.0788_865.8;259.0945_526.1 6 13 1103 1103_CNP0348655 0.7307799080336387 0.5807071512588299 InChI=1S/C19H22O4/c1-4-8-17(20)22-16-12-13(3)19(23-18(21)9-5-2)15-11-7-6-10-14(15)16/h6-7,10-12H,4-5,8-9H2,1-3H3 1784.0;1672.0;896.0;896.0 2 91.0547:[c]1[c][c]c([c][c]1)[c];197.0782:[C]([C])[C]C(=O)O[c]c([C])[c][c]O[C]=O;245.0788:[c]1[c][c]c2c([c]1)c(c([C])[c]c2OC([C])=O)O[C]=O;259.0945:[c]1[c][c]c2c([c]1)c(c([C])[c]c2OC([C][C])=O)O[C]=O 314.151809184 CNP0003176 C19H22O4 91.0547:[C7H4+2H]+H+;197.0782:[C10H11O4+H]+H+;245.0788:[C14H10O4+2H]+H+;259.0945:[C15H12O4+2H]+H+ UHFFFAOYSA TUWJQNVAGYRRHA 223.9429988962084 91.0547_612.7;197.0782_559.4;245.0788_865.8;259.0945_526.1 4 13 1103 1103_CNP0003176 0.7370729975788363 0.5805995157074187 InChI=1S/C19H22O4/c1-3-6-13-11-18(21)23-19-12(2)16(10-9-14(13)19)22-17-8-5-4-7-15(17)20/h9-11,17H,3-8H2,1-2H3 1168.0;2020.0;1920.0;796.0;696.0 2 91.0547:[c]1[c][c][c]c([C])[c]1;95.0849:[C]([C])[C]c([c])[c][c];106.0868:[C]([C])[C]c([c])[c][c][c];245.0788:[C]1[C][C]C([C]([C]1)Oc2[c][c][c]c(c2[C])oc=O)=O;259.0945:[C]([C])[C]c1[c]c(=O)oc2c([C])c([c][c]c12)O[C][C]=O 314.151809184 CNP0373606 C19H22O4 91.0547:[C7H5+H]+H+;95.0849:[C7H9+H]+H+;106.0868:[C8H10]+;245.0788:[C14H14O4-H]+;259.0945:[C15H14O4]+H+ UHFFFAOYSA HRCXBPPNKDISCK 223.90149049026127 91.0547_612.7;95.0849_392.9;106.0868_666.0;245.0788_865.8;259.0945_526.1 5 13 1103 1103_CNP0373606 0.7285275578874714 0.5805995157074187 InChI=1S/C19H22O4/c1-4-13-11(2)14-9-10-16(12(3)18(14)23-19(13)21)22-17-8-6-5-7-15(17)20/h9-10,17H,4-8H2,1-3H3 1168.0;2020.0;1920.0;796.0;696.0 2 91.0547:[c]1[c][c][c]c([C])[c]1;95.0849:[C]([C])[c]c([C])[c][c];106.0868:[C]([C])[c]c([C])[c][c][c];245.0788:[C]1[C][C]C([C]([C]1)Oc2[c][c][c]c(c2[C])oc=O)=O;259.0945:[C]([C])c1c([C])c2[c][c]c(c([C])c2oc1=O)O[C][C]=O 314.151809184 CNP0375877 C19H22O4 91.0547:[C7H5+H]+H+;95.0849:[C7H9+H]+H+;106.0868:[C8H10]+;245.0788:[C14H14O4-H]+;259.0945:[C15H14O4]+H+ UHFFFAOYSA FUKQFVKPKIBOGB 223.90149049026127 91.0547_612.7;95.0849_392.9;106.0868_666.0;245.0788_865.8;259.0945_526.1 5 13 1103 1103_CNP0375877 0.7180450679269351 0.571247700324551 InChI=1S/C19H22O4/c1-10-6-13-8-18(23-3)17(22)9-14(13)19(11(10)2)12-4-5-15(20)16(21)7-12/h4-5,7-11,19-22H,6H2,1-3H3 1920.0;1672.0;696.0;696.0 2 95.0849:[C]([C])([C])[C]([C])[C][c];106.0868:[C]1([C])[C][c][c][C][C]1[C];245.0788:[c]1[c]c([c]c(c1[O])[O])[C]c2[c]c(c([c][c]2)O[C])[O];259.0945:[c]1[c]c([c]c(c1[O])[O])[C]c2[c]c(c([c]c2[C])O[C])[O] 314.151809184 CNP0132903 C19H22O4 95.0849:[C7H11]+;106.0868:[C8H11-H]+;245.0788:[C14H12O4]+H+;259.0945:[C15H14O4]+H+ UHFFFAOYSA GSOJAKKBDGPDIS 220.29507101114305 95.0849_392.9;106.0868_666.0;245.0788_865.8;259.0945_526.1 4 13 1103 1103_CNP0132903 0.7985892249254298 0.571247700324551 InChI=1S/C19H22O4/c1-10-6-13-7-16(21)17(22)9-14(13)19(11(10)2)12-4-5-15(20)18(8-12)23-3/h4-5,7-11,19-22H,6H2,1-3H3 1920.0;1672.0;696.0;696.0 2 95.0849:[C]([C])([C])[C]([C])[C][c];106.0868:[C]1([C])[C][c][c][C][C]1[C];245.0788:[c]1[c]c([c]c(c1[O])O[C])[C]c2[c]c(c([c][c]2)[O])[O];259.0945:[c]1[c]c([c]c(c1[O])O[C])[C]c2[c]c(c([c]c2[C])[O])[O] 314.151809184 CNP0211035 C19H22O4 95.0849:[C7H11]+;106.0868:[C8H11-H]+;245.0788:[C14H12O4]+H+;259.0945:[C15H14O4]+H+ UHFFFAOYSA OOLXLJYOMPTXOB 220.29507101114305 95.0849_392.9;106.0868_666.0;245.0788_865.8;259.0945_526.1 4 13 1103 1103_CNP0211035 0.8009506285877608 0.5708128253180917 InChI=1S/C19H22O4/c1-13(2)17(20)8-4-14(3)10-11-22-16-7-5-15-6-9-19(21)23-18(15)12-16/h5-7,9-10,12,17,20H,1,4,8,11H2,2-3H3 1532.0;1172.0;720.0;1244.0;696.0 2 91.0547:[c]1[c]c([c])[c][c][c]1;106.0868:[C]([C][C][C])[C]C(=[C])[C];137.1322:[C]([C]C([C])=[C][C])[C]C(=[C])[C];245.0788:[c]1[c][c]c([c]c1O[C][C]=C([C])[C][C][C][O])oc=O;259.0945:[c]1[c]c2[c][c]c(=O)oc2[c]c1O[C][C]=[C][C][C][C][O] 314.151809184 CNP0348327 C19H22O4 91.0547:[C7H4+2H]+H+;106.0868:[C8H12-2H]+;137.1322:[C10H16]+H+;245.0788:[C14H15O4-2H]+;259.0945:[C15H14O4]+H+ UHFFFAOYSA OWAQHJLCKMIPKB 220.12736649281504 91.0547_612.7;106.0868_666.0;137.1322_333.0;245.0788_865.8;259.0945_526.1 5 13 1103 1103_CNP0348327 0.7190221215037883 0.564949948863937 InChI=1S/C19H22O4/c1-4-5-14-6-11-17(18(12-14)22-3)23-13(2)19(21)15-7-9-16(20)10-8-15/h4-13,19-21H,1-3H3 1324.0;1684.0;2448.0;1672.0;696.0 2 91.0547:[C]([C])=[C]c([c][c])[c];106.0868:[C]([C])=[C]c([c][c][c])[c];197.0782:[c]([c][c][C]([C]([C])O[c][c]O[C])[O])[c][O];245.0788:[c]1[c]c([c][c]c1[O])[C]([C]Oc([c][c])c([c])O[C])[O];259.0945:[c]1[c]c([c][c]c1[O])[C]([C]Oc2[c][c][c][c]c2O[C])[O] 314.151809184 CNP0257551 C19H22O4 91.0547:[C7H8-H]+;106.0868:[C8H8+H]+H+;197.0782:[C10H12O4]+H+;245.0788:[C14H14O4-H]+;259.0945:[C15H14O4]+H+ UHFFFAOYSA XMFDEXAWHRKOPV 217.86641597334025 91.0547_612.7;106.0868_666.0;197.0782_559.4;245.0788_865.8;259.0945_526.1 5 13 1103 1103_CNP0257551 0.7510045133802594 0.5548993319557485 InChI=1S/C19H22O4/c1-12(20)17-15(10-9-14-7-5-4-6-8-14)18(13(2)21)19(3,23)11-16(17)22/h4-10,15,17-18,23H,11H2,1-3H3 612.0;2120.0;696.0;1772.0;1672.0 2 91.0547:[c]1[c][c][c]c([c]1)[C];106.0868:[c]([c])c([c][c])[C]=[C][C];197.0782:C([C])([C]1[C][C]([C]=O)C([C]C1([C])[O])=O)=O;245.0788:[C](=[C][c][c])[C]1[C]([C]=O)C([C]C([C])([C]1C([C])=O)[O])=O;259.0945:[c]([c])[c][C]=[C][C]1[C]([C]=O)C([C]C([C])([C]1C([C])=O)[O])=O 314.151809184 CNP0194693 C19H22O4 91.0547:[C7H6]+H+;106.0868:[C8H7+2H]+H+;197.0782:[C10H12O4]+H+;245.0788:[C14H15O4-2H]+;259.0945:[C15H16O4-H]+ UHFFFAOYSA YHXCGSKXQOACAT 213.9905117653456 91.0547_612.7;106.0868_666.0;197.0782_559.4;245.0788_865.8;259.0945_526.1 5 13 1103 1103_CNP0194693 0.7196867302703814 0.5388280344622708 InChI=1S/C19H22O4/c1-11-17(21-3)12(2)19-16(18(11)22-4)14(20)10-15(23-19)13-8-6-5-7-9-13/h5-9,14-15,20H,10H2,1-4H3 708.0;808.0;1156.0;1772.0;1672.0 2 91.0547:[c]1[c][c][c]c([c]1)[C];106.0868:[c]1[c][c][c]c([c]1)[C][C];197.0782:c1([C])c([c]c(c([C][O])c1[O])O[C])O[C];245.0788:c1([C])c([c]c(c2[C]([C][C]([c][c])Oc12)[O])O[C])O[C];259.0945:[c]([c])[c][C]1[C][C](c2c([c]c(c([C])c2O1)O[C])O[C])[O] 314.151809184 CNP0217943 C19H22O4 91.0547:[C7H6]+H+;106.0868:[C8H8+H]+H+;197.0782:[C10H11O4+H]+H+;245.0788:[C14H15O4-2H]+;259.0945:[C15H16O4-H]+ UHFFFAOYSA WWMQLAXHSPSROB 207.79280169919497 91.0547_612.7;106.0868_666.0;197.0782_559.4;245.0788_865.8;259.0945_526.1 5 13 1103 1103_CNP0217943 0.7164145145477805 0.5362360687440642 InChI=1S/C19H22O4/c1-11-12(2)19(14-6-9-16(21)17(10-14)22-3)23-18(11)13-4-7-15(20)8-5-13/h4-12,18-21H,1-3H3 1268.0;1932.0;2032.0;1156.0;696.0 2 91.0547:[c]1[c]c([c][c][c]1)[C];95.0849:[C]([C])([C][C])[C][c][c];106.0868:[C]([C])([C][C])[C]c([c])[c];245.0788:[c]1[c]c([c][c]c1[O])[C]O[C]c2[c][c]c(c([c]2)[O])[O];259.0945:[c]1[c]c([c][c]c1[O])[C]O[C]c2[c][c]c(c([c]2)O[C])[O] 314.151809184 CNP0277108 C19H22O4 91.0547:[C7H4+2H]+H+;95.0849:[C7H10]+H+;106.0868:[C8H11-H]+;245.0788:[C14H11O4+H]+H+;259.0945:[C15H14O4]+H+ UHFFFAOYSA DKUILHLOCPAHRG 206.7932400876097 91.0547_612.7;95.0849_392.9;106.0868_666.0;245.0788_865.8;259.0945_526.1 5 13 1103 1103_CNP0277108 0.7677470507430997 0.5352711937224556 InChI=1S/C19H22O4/c1-10-8-18-9-11(10)4-5-12(18)19-7-3-6-17(2,16(22)23-19)14(19)13(18)15(20)21/h3,7,11-14H,1,4-6,8-9H2,2H3,(H,20,21) 1492.0;1392.0;1308.0;1668.0;1492.0;1044.0 2 91.0547:C1(=[C])[C][C]([C][C]1)[C];95.0849:[C][C][C]([C])C(=[C])[C];106.0868:[C]1[C][C]2[C][C]([C][C]2)[C]1;169.0459:[C]([C])C([C])([C][C]C(=O)[O])C(=O)[O];245.0788:C1(=[C])[C]C2([C][C]1)[C][C]3[C]([C]2C(=O)[O])[C]([C])C(=O)O3;259.0945:[C]1[C][C]2[C]C3([C]C2=[C])[C]1[C]4[C]([C]3C(=O)[O])[C]C(=O)O4 314.151809184 CNP0263419 C19H22O4 91.0547:[C7H8-H]+;95.0849:[C7H11]+;106.0868:[C8H10]+;169.0459:[C8H9O4]+;245.0788:[C14H14O4-H]+;259.0945:[C15H15O4]+ UHFFFAOYSA WKDIZCSRKTURDM 206.42114719116324 91.0547_612.7;95.0849_392.9;106.0868_666.0;169.0459_359.6;245.0788_865.8;259.0945_526.1 6 13 1103 1103_CNP0263419 0.6926025098548406 0.5321495957038196 InChI=1S/C18H22N2OS/c1-13(11-19(2)3)12-20-15-6-4-5-7-17(15)22-18-10-14(21)8-9-16(18)20/h4-10,13,21H,11-12H2,1-3H3 1629.0;892.0;1529.0;1629.0 2 171.0064:[c]1[c][c]c2c([c]1)Sc([c])c([c])[N]2;197.0782:[c]1[c][c]c([c][c]1)N([C])c2[c][c]c([c][c]2)[O];245.0788:[c]([c])c1[c]N([C][C]([C])[C])c2[c][c]c([c]c2S1)[O];259.0945:[c]([c])c1c([c])N([C][C]([C])[C])c2[c][c]c([c]c2S1)[O] 314.145284324 CNP0302640 C18H22N2OS 171.0064:[C10H6NS-H]+;197.0782:[C13H10NO]+H+;245.0788:[C14H14NOS]+H+;259.0945:[C15H15NOS+H]+H+ UHFFFAOYSA SWKMYBQQYSXWHF 205.2173390063899 171.0064_266.4;197.0782_559.4;245.0788_865.8;259.0945_526.1 4 13 1103 1103_CNP0302640 0.6881445033422656 0.5308130958074855 InChI=1S/C19H22O4/c1-10(2)18(21)23-17-14-11(3)9-22-16(14)15(20)13-8-6-7-12(4)19(13,17)5/h8-9,12,17H,1,6-7H2,2-5H3 1244.0;1144.0;960.0;696.0 2 91.0547:[C]1[C][C]=[C][C]([C])[C]1;95.0849:[C]1[C][C]=[C][C]([C])[C]1;245.0788:C(=[C])([C])C(=O)O[C]1c2c([C])[c]oc2C([C][C]1[C])=O;259.0945:C(=[C])([C])C(=O)O[C]1c2c([C])[c]oc2C(C(=[C])[C]1[C])=O 314.151809184 CNP0425114 C19H22O4 91.0547:[C7H9-2H]+;95.0849:[C7H9+H]+H+;245.0788:[C14H13O4]+;259.0945:[C15H14O4]+H+ UHFFFAOYSA LQSTWTAHSWFLMM 204.7019332736368 91.0547_612.7;95.0849_392.9;245.0788_865.8;259.0945_526.1 4 13 1103 1103_CNP0425114 0.6919971396668618 0.5213695251198448 InChI=1S/C19H22O4/c1-11(20)19-14-5-3-2-4-13(14)16(21)9-15(19)12-6-7-17-18(8-12)23-10-22-17/h6-9,13-14,16,19,21H,2-5,10H2,1H3 1044.0;1420.0;1144.0;696.0 2 95.0849:[C]1[C][C][C][C]([C]1)[C];106.0868:[C]1[C][C][C]([C][C]1)[C][C];245.0788:[c]1[c]c([c]c2c1O[C]O2)C3=[C][C]([C][C][C]3[C]=O)[O];259.0945:[c]1[c]c([c]c2c1O[C]O2)C3=[C][C]([C][C][C]3C([C])=O)[O] 314.151809184 CNP0322763 C19H22O4 95.0849:[C7H11]+;106.0868:[C8H11-H]+;245.0788:[C14H11O4+H]+H+;259.0945:[C15H14O4]+H+ UHFFFAOYSA ARCGCTBTQNWTSN 201.0601294220841 95.0849_392.9;106.0868_666.0;245.0788_865.8;259.0945_526.1 4 13 1103 1103_CNP0322763 0.7904022872422615 0.5125174015378876 InChI=1S/C19H22O4/c1-13(2)17(20)8-4-14(3)10-11-22-16-7-5-15-6-9-19(21)23-18(15)12-16/h5-7,9-10,12-13H,4,8,11H2,1-3H3 1532.0;1103.0;1044.0;896.0 2 91.0547:[c]1[c]c([c])[c][c][c]1;137.1322:[C]([C]C([C])=[C][C])[C][C]([C])[C];245.0788:[c]1[c][c]c([c]c1O[C][C]=C([C])[C][C][C]=O)oc=O;259.0945:[c]1[c]c2[c][c]c(=O)oc2[c]c1O[C][C]=[C][C][C][C]=O 314.151809184 CNP0274247 C19H22O4 91.0547:[C7H4+2H]+H+;137.1322:[C10H17]+;245.0788:[C14H13O4]+;259.0945:[C15H12O4+2H]+H+ UHFFFAOYSA IEPVFIULOJBBHC 197.64641030867887 91.0547_612.7;137.1322_333.0;245.0788_865.8;259.0945_526.1 4 13 1103 1103_CNP0274247 0.6931101468120403 0.5051511584636948 InChI=1S/C19H22O4/c1-11(20)14-16(21-6)12-7-9-18(2,3)22-15(12)13-8-10-19(4,5)23-17(13)14/h7-10H,1-6H3 2044.0;2144.0;808.0;972.0 2 91.0547:[C](=[C][c][c])[C]([C])[C];95.0849:[C](=[C][c][c])[C]([C])[C];245.0788:[C]1=[C]c2c([c]c(c(C([C])=O)c2OC1([C])[C])O[C])[O];259.0945:[C]1=[C]c2c(c([C])c(c(C([C])=O)c2OC1([C])[C])O[C])[O] 314.151809184 CNP0314696 C19H22O4 91.0547:[C7H8-H]+;95.0849:[C7H8+2H]+H+;245.0788:[C14H14O4-H]+;259.0945:[C15H15O4]+ UHFFFAOYSA FQYUZMHMLIJCEP 194.80570383372475 91.0547_612.7;95.0849_392.9;245.0788_865.8;259.0945_526.1 4 13 1103 1103_CNP0314696 0.6959990942974191 0.5051511584636948 InChI=1S/C19H22O4/c1-11(20)14-16-12(7-9-18(2,3)22-16)15(21-6)13-8-10-19(4,5)23-17(13)14/h7-10H,1-6H3 2044.0;2144.0;808.0;972.0 2 91.0547:[C](=[C][c][c])[C]([C])[C];95.0849:[C](=[C][c][c])[C]([C])[C];245.0788:[C]1=[C]c2c([c]c(c(C([C])=O)c2OC1([C])[C])[O])O[C];259.0945:[C]1=[C]c2c(c([C])c(c(C([C])=O)c2OC1([C])[C])[O])O[C] 314.151809184 CNP0395217 C19H22O4 91.0547:[C7H8-H]+;95.0849:[C7H8+2H]+H+;245.0788:[C14H14O4-H]+;259.0945:[C15H15O4]+ UHFFFAOYSA BYDOXMDGHAWVGN 194.80570383372475 91.0547_612.7;95.0849_392.9;245.0788_865.8;259.0945_526.1 4 13 1103 1103_CNP0395217 0.6968440576968606 0.496812441303288 InChI=1S/C19H22O4/c1-4-5-14-10-15(19(21)18(12-14)23-3)8-6-13-7-9-16(20)17(11-13)22-2/h6-12,20-21H,4-5H2,1-3H3 1684.0;1672.0;1572.0;1324.0;908.0 2 91.0547:[C]([C])[C]c([c])[c][c];95.0849:[C]([C])[C]c([c][c])[c];106.0868:[C]([C])[C][c][c][c][C]=[C];245.0788:[C](=[C]c1[c][c]c(c([c]1)O[C])[O])c([c])c([c]O[C])[O];259.0945:[C](=[C]c1[c][c]c(c([c]1)[O])[O])c2[c][c][c]c(c2[O])O[C] 314.15180918399994 CNP0241729 C19H22O4 91.0547:[C7H8-H]+;95.0849:[C7H9+H]+H+;106.0868:[C8H10]+;245.0788:[C14H14O4-H]+;259.0945:[C15H12O4+2H]+H+ UHFFFAOYSA JZUWWWNUUQMIRN 191.58997397091744 91.0547_612.7;95.0849_392.9;106.0868_666.0;245.0788_865.8;259.0945_526.1 5 13 1103 1103_CNP0241729 0.7643098339436806 0.4938964735090738 InChI=1S/C19H22O4/c1-11(2)18(22)10-17-13(4)7-15(21)9-19(17)23-16-6-12(3)5-14(20)8-16/h5-9,18,20-22H,1,10H2,2-4H3 720.0;1584.0;1672.0;696.0 2 91.0547:c1([C])[c][c][c][c][c]1;106.0868:C(=[C])([C])[C][C][c][c][C];245.0788:[C](=[C])[C]([C]c1c([C])[c]c([c]c1O[c][c][c][O])[O])[O];259.0945:[c]1[c]c([c]c([c]1)Oc2[c]c([c]c([C])c2[C][C][O])[O])[O] 314.151809184 CNP0354490 C19H22O4 91.0547:[C7H6]+H+;106.0868:[C8H10]+;245.0788:[C14H14O4-H]+;259.0945:[C15H14O4]+H+ UHFFFAOYSA SKXVCTLIOWWNHM 190.4654647047485 91.0547_612.7;106.0868_666.0;245.0788_865.8;259.0945_526.1 4 13 1103 1103_CNP0354490 0.7636929303117654 0.4937539283290653 InChI=1S/C19H22O4/c1-4-14-10-16(19(22)11-17(14)20)18(21)9-13-5-7-15(8-6-13)23-12(2)3/h5-8,10-12,20,22H,4,9H2,1-3H3 708.0;908.0;908.0 2 91.0547:[c]1[c]c([c][c][c]1)[C];245.0788:[c]1[c]c([c][c]c1[O])[C]C(c2[c][c]c([c]c2[O])[O])=O;259.0945:[c]1[c]c([c][c]c1[O])[C]C(c2[c]c([C])c([c]c2[O])[O])=O 314.151809184 CNP0247131 C19H22O4 91.0547:[C7H6]+H+;245.0788:[C14H10O4+2H]+H+;259.0945:[C15H12O4+2H]+H+ UHFFFAOYSA XWEBYUISRDUKOD 190.41049380414896 91.0547_612.7;245.0788_865.8;259.0945_526.1 3 13 1103 1103_CNP0247131 0.6999555775660157 0.4926543114336757 InChI=1S/C19H22O4/c1-11(2)15(20)10-14-13(9-16-19(3,4)23-16)6-5-12-7-8-17(21)22-18(12)14/h5-8,11,16H,9-10H2,1-4H3 1944.0;2044.0;1044.0;896.0 2 95.0849:[c]([c])[C][C][C]([C])[C];106.0868:[c]([c])[c][C][C][C]([C])[C];245.0788:[c]1[c][c]c(c([C][C]=O)c1[C][C]2C([C])([C])O2)oc=O;259.0945:[c]1[c]c2[c][c]c(=O)oc2c([C][C]=O)c1[C][C]3[C]([C])O3 314.151809184 CNP0128614 C19H22O4 95.0849:[C7H10]+H+;106.0868:[C8H11-H]+;245.0788:[C14H13O4]+;259.0945:[C15H12O4+2H]+H+ UHFFFAOYSA RZOKVUBQKKAPOS 189.98643926192975 95.0849_392.9;106.0868_666.0;245.0788_865.8;259.0945_526.1 4 13 1103 1103_CNP0128614 0.6779770076252734 0.4921138788816691 InChI=1S/C19H22O4/c1-10-7-13-12(8-11(10)17(22)23)14(20)9-15-18(2,3)16(21)5-6-19(13,15)4/h7-8,15H,5-6,9H2,1-4H3,(H,22,23) 1244.0;2020.0;2020.0;1439.0;1656.0;1144.0 2 91.0547:c1([C])[c][c][c][c][c]1;95.0849:[c]([C])[c][c][C]([C])[C];106.0868:[C]([C])[C]([C])[c][c][c][C];137.1322:[C]1[C][C]C([C])([C])[C]([C])[C]1[C];245.0788:[C]([C][C]=O)[C]([C])c([c])c([c]c([c][C])C(=O)[O])[C]=O;259.0945:[C]([C][C]=O)C1([C])c2[c][c]c([c]c2C([C][C]1)=O)C(=O)[O] 314.151809184 CNP0113967 C19H22O4 91.0547:[C7H4+2H]+H+;95.0849:[C7H9+H]+H+;106.0868:[C8H11-H]+;137.1322:[C10H16]+H+;245.0788:[C14H13O4]+;259.0945:[C15H13O4+H]+H+ UHFFFAOYSA NWRPENOOCXAGDV 189.7780276965906 91.0547_612.7;95.0849_392.9;106.0868_666.0;137.1322_333.0;245.0788_865.8;259.0945_526.1 6 13 1103 1103_CNP0113967 0.7170159865018465 0.4878531960830892 InChI=1S/C19H22O4/c1-11-13-5-7-19(2)15(14(13)3-4-16(11)20)9-17(21)23-18(19)12-6-8-22-10-12/h6,8-11,13-14,18H,3-5,7H2,1-2H3 1856.0;1439.0;1392.0;1592.0;1492.0;1392.0 2 91.0547:[C]1[C][C][C][C][C]1[C];95.0849:[C]1[C][C][C][C]([C])[C]1;106.0868:[C]1[C][C][C]C(=[C])[C]1[C];137.1322:[C][C][C]1[C][C][C][C]([C])C1=[C];245.0788:[C]([C][C][C]=[C]C(=O)O[C]c1[c][c]o[c]1)C([C][C])=O;259.0945:[c]1[c]c([c]o1)[C]OC([C]=[C][C]([C])[C][C]([C])C([C])=O)=O 314.151809184 CNP0247956 C19H22O4 91.0547:[C7H9-2H]+;95.0849:[C7H10]+H+;106.0868:[C8H10]+;137.1322:[C10H14+2H]+H+;245.0788:[C14H14O4-H]+;259.0945:[C15H15O4]+ UHFFFAOYSA ZVOSNTPXWLRWJG 188.13494463623724 91.0547_612.7;95.0849_392.9;106.0868_666.0;137.1322_333.0;245.0788_865.8;259.0945_526.1 6 13 1103 1103_CNP0247956 0.6873003453446174 0.4820114617179706 InChI=1S/C19H22O4/c1-5-12-8(2)16(21)11-7-6-10-13-15(11)19(12,4)14(9(3)20)17(13)23-18(10)22/h5-6,8,11-15,17H,1,7H2,2-4H3 1392.0;796.0;1044.0 2 95.0849:[C](=[C])[C]([C][C])[C][C];245.0788:[C]1[C]=C2[C]3[C]([C]1[C]=O)[C]([C])[C](C([C])=O)[C]3OC2=O;259.0945:[C]1[C]=C2[C]3[C]([C]1C([C])=O)[C]([C])[C](C([C])=O)[C]3OC2=O 314.151809184 CNP0191371 C19H22O4 95.0849:[C7H11]+;245.0788:[C14H14O4-H]+;259.0945:[C15H15O4]+ UHFFFAOYSA GHMONDDAPALZIW 185.88214731895985 95.0849_392.9;245.0788_865.8;259.0945_526.1 3 13 1103 1103_CNP0191371 0.6705623400377135 0.4819514695329373 InChI=1S/C19H22O4/c20-15-4-2-1-3-13-5-10-17(21)19(11-13)23-16-8-6-14(7-9-16)18(22)12-15/h5-11,15,18,20-22H,1-4,12H2 1268.0;2184.0;2284.0;2020.0;696.0 2 91.0547:[c]1[c]c([C])[c][c][c]1;95.0849:[C]([C][C]c([c])[c])[C];106.0868:[C]([C][C]c([c][c])[c])[C];245.0788:[c]1[c]c([c][c]c1Oc([c][c])[c][O])[C]([C][C]([C])[O])[O];259.0945:[c]1[c]c([c][c]c1Oc2[c][c][c][c]c2[O])[C]([C][C][O])[O] 314.151809184 CNP0260419 C19H22O4 91.0547:[C7H4+2H]+H+;95.0849:[C7H10]+H+;106.0868:[C8H11-H]+;245.0788:[C14H14O4-H]+;259.0945:[C15H14O4]+H+ UHFFFAOYSA YLYADGMGNOAOTD 185.85901202641597 91.0547_612.7;95.0849_392.9;106.0868_666.0;245.0788_865.8;259.0945_526.1 5 13 1103 1103_CNP0260419 0.8590302681128926 0.4780409963981775 InChI=1S/C19H22O4/c1-13(4-8-17-19(2,3)23-17)10-11-21-15-7-5-14-6-9-18(20)22-16(14)12-15/h5-7,9-10,12,17H,4,8,11H2,1-3H3 1532.0;1068.0;1080.0;1504.0;1156.0 2 91.0547:[c]1[c]c([c])[c][c][c]1;95.0849:[C]([C]C([C])=[C][C])[C];137.1322:[C]([C]C([C])=[C][C])[C][C]([C])[C];245.0788:[c]1[c][c]c([c]c1O[C][C]=C([C])[C][C][C][O])oc=O;259.0945:[c]1[c]c2[c][c]c(=O)oc2[c]c1O[C][C]=[C][C][C][C][O] 314.151809184 CNP0211616 C19H22O4 91.0547:[C7H4+2H]+H+;95.0849:[C7H11]+;137.1322:[C10H17]+;245.0788:[C14H14O4-H]+;259.0945:[C15H13O4+H]+H+ UHFFFAOYSA KJDXYWIMMJVFLH 184.35098327388064 91.0547_612.7;95.0849_392.9;137.1322_333.0;245.0788_865.8;259.0945_526.1 5 13 1103 1103_CNP0211616 0.6762667832184953 0.476878927128006 InChI=1S/C19H22O4/c1-6-10-13-14(22-16(10)21)15-17(3)9-8-12(20)18(4,11(17)7-2)19(15,5)23-13/h6-9,11,13-15H,2H2,1,3-5H3 1404.0;1392.0;1244.0;960.0 2 95.0849:[C](=[C])[C][C]([C])[C][C];106.0868:[C](=[C])[C]C([C])([C]=[C])[C];245.0788:[C]1=[C]C(C2([C])[C]C1([C])[C]3[C]([C]OC32[C])O[C]=O)=O;259.0945:[C]1=[C]C(C2([C])[C]C1([C])[C]3[C]4[C]([C]C(=O)O4)OC32[C])=O 314.151809184 CNP0197917 C19H22O4 95.0849:[C7H10]+H+;106.0868:[C8H10]+;245.0788:[C14H15O4-2H]+;259.0945:[C15H15O4]+ UHFFFAOYSA GZIJJRCTNVDSSI 183.9028446953851 95.0849_392.9;106.0868_666.0;245.0788_865.8;259.0945_526.1 4 13 1103 1103_CNP0197917 0.6635813774034057 0.4766876778985421 InChI=1S/C19H22O4/c1-18-8-6-13-17(21)23-14(12-7-9-22-11-12)10-19(13,2)15(18)4-3-5-16(18)20/h3-4,7,9,11,13-15H,5-6,8,10H2,1-2H3 1539.0;1392.0;1439.0;1492.0;1044.0 2 91.0547:[C]1=[C][C][C][C]([C])[C]1;95.0849:[C](=[C][C])[C][C]([C])[C];106.0868:[C]1=[C][C][C]C([C])([C])[C]1;245.0788:[C](=[C][C][C]=O)[C][C]([C])[C][C](c1[c][c]o[c]1)O[C]=O;259.0945:[C]1[C][C]2C(=O)O[C]([C]C2([C])[C][C]1[C]=O)c3[c][c]o[c]3 314.151809184 CNP0143218 C19H22O4 91.0547:[C7H8-H]+;95.0849:[C7H10]+H+;106.0868:[C8H10]+;245.0788:[C14H14O4-H]+;259.0945:[C15H15O4]+ UHFFFAOYSA YPEUCSKJWANTEC 183.8290916412168 91.0547_612.7;95.0849_392.9;106.0868_666.0;245.0788_865.8;259.0945_526.1 5 13 1103 1103_CNP0143218 0.6871882036311016 0.4719264949042323 InChI=1S/C18H22N2OS/c1-14(12-19(2)3)13-20-15-8-4-6-10-17(15)22(21)18-11-7-5-9-16(18)20/h4-11,14H,12-13H2,1-3H3 1082.0;1529.0;1629.0 2 197.0782:[c]1[c][c]c(c([c]1)[S]=O)[N][C][C]([C])[C];245.0788:[c]1[c][c]c2c([c]1)S(c([c][c])[c]N2[C][C]([C])[C])=O;259.0945:[c]1[c][c]c2c([c]1)S(c([c][c])c([c])N2[C][C]([C])[C])=O 314.145284324 CNP0153254 C18H22N2OS 197.0782:[C10H12NOS+2H]+H+;245.0788:[C14H14NOS]+H+;259.0945:[C15H15NOS+H]+H+ UHFFFAOYSA XZLXDYORQZVLKR 181.9929964670347 197.0782_559.4;245.0788_865.8;259.0945_526.1 3 13 1103 1103_CNP0153254 0.6564835243367981 0.4683811162242927 InChI=1S/C19H22O4/c1-11(2)18(22)10-17-13(4)7-15(21)9-19(17)23-16-6-12(3)5-14(20)8-16/h5-9,11,20-21H,10H2,1-4H3 720.0;2167.0;1572.0;896.0 2 91.0547:c1([C])[c][c][c][c][c]1;106.0868:[C]([C])([C])[C][C][c][c][C];245.0788:c1([C])[c]c([c]c(c1[C][C]=O)Oc([c])[c]c([c])[O])[O];259.0945:[c]1[c]c([c]c([c]1)Oc2[c]c([c]c([C])c2[C][C]=O)[O])[O] 314.151809184 CNP0167917 C19H22O4 91.0547:[C7H6]+H+;106.0868:[C8H12-2H]+;245.0788:[C14H12O4]+H+;259.0945:[C15H12O4+2H]+H+ UHFFFAOYSA AWUDQBZSQDPGHG 180.6257621698726 91.0547_612.7;106.0868_666.0;245.0788_865.8;259.0945_526.1 4 13 1103 1103_CNP0167917 0.7556985279643544 0.454222780500807 InChI=1S/C19H22O4/c1-18(2)15(19(3)9-8-16(18)23-19)11-21-13-6-4-12-5-7-17(20)22-14(12)10-13/h4-7,10,15-16H,8-9,11H2,1-3H3 1532.0;1080.0;1492.0;1144.0 2 91.0547:[c]1[c]c([c])[c][c][c]1;137.1322:[C]1[C][C]C([C])([C])[C]([C])[C]1[C];245.0788:[c]1[c][c]c([c]c1O[C][C]C2([C])[C][C][C]O2)oc=O;259.0945:[c]1[c]c2[c][c]c(=O)oc2[c]c1O[C][C][C]3[C][C][C]O3 314.151809184 CNP0401548 C19H22O4 91.0547:[C7H4+2H]+H+;137.1322:[C10H17]+;245.0788:[C14H14O4-H]+;259.0945:[C15H13O4+H]+H+ UHFFFAOYSA CDESNYRIBHAYHP 175.1657636931473 91.0547_612.7;137.1322_333.0;245.0788_865.8;259.0945_526.1 4 13 1103 1103_CNP0401548 0.6549760161388353 0.450965967667395 InChI=1S/C19H22O4/c1-10-7-14(21)18-15(8-10)23-16-9-13(20)11(2)12(17(16)18)5-6-19(3,4)22/h7-9,20-22H,5-6H2,1-4H3 1915.0;1784.0;1772.0;1672.0;1572.0 2 91.0547:c1([C])[c][c][c][c][c]1;106.0868:[C]([C][c][c][C])[C]([C])[C];171.0064:[c]1[c]c(c2c([c]1)oc([c][c][O])[c]2)[O];245.0788:[C]([C]c1[c]c([c]c2c1c([c][O])[c]o2)[O])C([C])([C])[O];259.0945:[C]([C]c1[c]c([c]c2c1c(c([c])[O])[c]o2)[O])C([C])([C])[O] 314.151809184 CNP0348873 C19H22O4 91.0547:[C7H4+2H]+H+;106.0868:[C8H12-2H]+;171.0064:[C10H5O3-2H]+;245.0788:[C14H14O4-H]+;259.0945:[C15H15O4]+ UHFFFAOYSA BXGMQRFXNUXDBC 173.90981147837448 91.0547_612.7;106.0868_666.0;171.0064_266.4;245.0788_865.8;259.0945_526.1 5 13 1103 1103_CNP0348873 0.7239328916677499 0.4506085928776649 InChI=1S/C19H22O4/c20-15-8-4-13(5-9-15)6-10-16-2-1-3-19(23-16)14-7-11-17(21)18(22)12-14/h4-5,7-9,11-12,16,19-22H,1-3,6,10H2 808.0;1772.0;908.0;2132.0;2020.0;1920.0 2 91.0547:[c]1[c]c([c][c][c]1)[C];95.0849:[c][c]c([c][c])[C][C];106.0868:[c]1[c]c([c][c][c]1)[C][C];137.1322:[C]([C][C])[C][C][C]c([c])[c][c];245.0788:[c]([c][c][C][C][C]O[C]c1[c][c]c(c([c]1)[O])[O])[c][O];259.0945:[c]([c][c][C][C][C]O[C]c1[c][c]c(c([c]1)[O])[O])c([c])[O] 314.151809184 CNP0130557 C19H22O4 91.0547:[C7H5+H]+H+;95.0849:[C7H8+2H]+H+;106.0868:[C8H7+2H]+H+;137.1322:[C10H14+2H]+H+;245.0788:[C14H14O4-H]+;259.0945:[C15H15O4]+ UHFFFAOYSA LCZDRNJWCTYBNI 173.7719940225905 91.0547_612.7;95.0849_392.9;106.0868_666.0;137.1322_333.0;245.0788_865.8;259.0945_526.1 6 13 1103 1103_CNP0130557 0.8049303292344355 0.4481417815705967 InChI=1S/C19H22O4/c1-11-5-13(20)9-14(6-11)22-16-7-12(2)8-17-15(16)10-18(21)19(3,4)23-17/h5-9,18,20-21H,10H2,1-4H3 720.0;1268.0;1672.0;1156.0 2 91.0547:c1([C])[c][c][c][c][c]1;106.0868:c1([C])[c][c]c([C])[c][c]1;245.0788:[c]1[c]c([c]c([c]1)O[c]c2[C][C](C([C])([C])O[c]2)[O])[O];259.0945:[c]1[c]c([c]c([c]1)Oc2[c]c([C])[c]c(c2[C][C][O])[O])[O] 314.151809184 CNP0354719 C19H22O4 91.0547:[C7H6]+H+;106.0868:[C8H7+2H]+H+;245.0788:[C14H14O4-H]+;259.0945:[C15H13O4+H]+H+ UHFFFAOYSA HEGIMVHEUZBBLA 172.82069676265763 91.0547_612.7;106.0868_666.0;245.0788_865.8;259.0945_526.1 4 13 1103 1103_CNP0354719 0.688652542548143 0.4417132952770704 InChI=1S/C19H22O4/c1-10-7-12-13(8-11(10)17(22)23)19(4)6-5-16(21)18(2,3)15(19)9-14(12)20/h7-8,15H,5-6,9H2,1-4H3,(H,22,23) 1244.0;1439.0;1656.0;1144.0 2 91.0547:c1([C])[c][c][c][c][c]1;137.1322:[C]1[C][C]C([C])([C])[C]([C])[C]1[C];245.0788:[C]([C][C]=O)[C]([C])c([c]c([c][C])C(=O)[O])c([c])[C]=O;259.0945:[C]([C][C]=O)C1([C])c2[c]c([c][c]c2C([C][C]1)=O)C(=O)[O] 314.151809184 CNP0267645 C19H22O4 91.0547:[C7H4+2H]+H+;137.1322:[C10H16]+H+;245.0788:[C14H13O4]+;259.0945:[C15H13O4+H]+H+ UHFFFAOYSA WRYXIZJRAKUGEP 170.34162534806472 91.0547_612.7;137.1322_333.0;245.0788_865.8;259.0945_526.1 4 13 1103 1103_CNP0267645 0.6931801279872629 0.4352276646737053 InChI=1S/C19H22O4/c1-11(20)12-5-6-14-13(9-12)15(21)10-16-18(14,2)7-4-8-19(16,3)17(22)23/h5-6,9,16H,4,7-8,10H2,1-3H3,(H,22,23) 1492.0;1244.0;1656.0;1144.0 2 95.0849:[C]([C][C])[C]([C])[C][C];106.0868:[C]1[C][C][C]([C])[C][C]1[C];245.0788:C([C])(c([c])[c]c([c][c])C([C][C][C]([C])C(=O)[O])=O)=O;259.0945:[c]1[c]c([c]c2c1[C]([C])[C]([C]C2=O)[C]([C])C(=O)[O])[C]=O 314.151809184 CNP0190028 C19H22O4 95.0849:[C7H12-H]+;106.0868:[C8H12-2H]+;245.0788:[C14H13O4]+;259.0945:[C15H13O4+H]+H+ UHFFFAOYSA UUJPRXAWNIWAPI 167.8405168910703 95.0849_392.9;106.0868_666.0;245.0788_865.8;259.0945_526.1 4 13 1103 1103_CNP0190028 0.6866329732121248 0.4233404015225402 InChI=1S/C19H22O4/c1-11-5-13(20)8-14(6-11)22-15-7-12(2)16-10-18(19(3,4)21)23-17(16)9-15/h5-9,18,20-21H,10H2,1-4H3 720.0;1268.0;1672.0;1572.0 2 91.0547:c1([C])[c][c][c][c][c]1;106.0868:c1([C])[c][c][c][c]c1[C];245.0788:[c]1[c]c([c]c2c1[C][C](C([C])([C])[O])O2)O[c][c][c][O];259.0945:[c]1[c]c([c]c([c]1)O[c][c]c2[c][C][C](C([C])([C])[O])O2)[O] 314.151809184 CNP0355699 C19H22O4 91.0547:[C7H6]+H+;106.0868:[C8H7+2H]+H+;245.0788:[C14H14O4-H]+;259.0945:[C15H15O4]+ UHFFFAOYSA GTXOYAYRVNKHRQ 163.25633129430335 91.0547_612.7;106.0868_666.0;245.0788_865.8;259.0945_526.1 4 13 1103 1103_CNP0355699 0.6830723574477371 0.4233404015225402 InChI=1S/C19H22O4/c1-11-5-13(20)9-14(6-11)22-16-7-12(2)8-17-15(16)10-18(23-17)19(3,4)21/h5-9,18,20-21H,10H2,1-4H3 720.0;1268.0;1672.0;1572.0 2 91.0547:c1([C])[c][c][c][c][c]1;106.0868:c1([C])[c][c]c([C])[c][c]1;245.0788:[c]1[c]c([c]c([c]1)O[c]c2[C][C](C([C])([C])[O])O[c]2)[O];259.0945:[c]1[c]c([c]c([c]1)Oc([c])c2[C][C](C([C])([C])[O])O[c]2)[O] 314.151809184 CNP0398361 C19H22O4 91.0547:[C7H6]+H+;106.0868:[C8H7+2H]+H+;245.0788:[C14H14O4-H]+;259.0945:[C15H15O4]+ UHFFFAOYSA NXECJMZOUKKGPN 163.25633129430335 91.0547_612.7;106.0868_666.0;245.0788_865.8;259.0945_526.1 4 13 1103 1103_CNP0398361 0.6756378328401896 0.4192852553849921 InChI=1S/C19H22O4/c1-11-7-12-5-6-19(22)14(8-13(12)9-15(11)20)16(23-4)10-17(21)18(19,2)3/h7-10,20,22H,5-6H2,1-4H3 1256.0;2284.0;1920.0;1144.0 2 91.0547:c1([C])[c][c][c][c][c]1;106.0868:[c]([C])[c]c([C])c([C])[c];245.0788:[C]1[C]c([c])c([C]=C(C(=[C][C]=O)O[C])[C]1[O])[c][c][O];259.0945:[C]1[C]c2[c][c]c([c]c2[C]=C(C(=[C][C]=O)O[C])[C]1[O])[O] 314.151809184 CNP0186484 C19H22O4 91.0547:[C7H4+2H]+H+;106.0868:[C8H8+H]+H+;245.0788:[C14H13O4]+;259.0945:[C15H13O4+H]+H+ UHFFFAOYSA LYYKCWBLUXKWEW 161.6925110709148 91.0547_612.7;106.0868_666.0;245.0788_865.8;259.0945_526.1 4 13 1103 1103_CNP0186484 0.6738141943847197 0.4146700691564177 InChI=1S/C19H22O4/c1-19(2,23)15-10-13-14(8-12(20)9-16(13)21)18(22)17(15)11-6-4-3-5-7-11/h3-9,15,17-18,20-23H,10H2,1-2H3 696.0;1244.0;1772.0;1672.0 2 91.0547:[c]1[c][c][c]c([c]1)[C];106.0868:[c]1[c][c][c]c([c]1)[C][C];245.0788:[c]([c])[C]1[C]([C]c2c([c]c([c]c2[O])[O])[C]1[O])[C]([C])[O];259.0945:[c]([c])[c][C]1[C]([C]c2c([c]c([c]c2[O])[O])[C]1[O])[C]([C])[O] 314.151809184 CNP0157711 C19H22O4 91.0547:[C7H6]+H+;106.0868:[C8H7+2H]+H+;245.0788:[C14H15O4-2H]+;259.0945:[C15H16O4-H]+ UHFFFAOYSA WDXBOHJRAQAARY 159.9127178614615 91.0547_612.7;106.0868_666.0;245.0788_865.8;259.0945_526.1 4 13 1103 1103_CNP0157711 0.7191931082826272 0.3982578940859466 InChI=1S/C19H22O4/c1-10-8-11-12(20)9-13-18(2,3)14(21)6-7-19(13,4)15(11)17(23-5)16(10)22/h8-9,22H,6-7H2,1-5H3 1639.0;1920.0;1144.0 2 137.1322:[C]1[C][C]C([C])([C])C(=[C])[C]1[C];245.0788:[C]([C][C]=O)C1([C])[C]=[C]C(c([c])c1c([c][O])O[C])=O;259.0945:[C]([C][C]=O)C1([C])[C]=[C]C(c2[c][c]c(c(c21)O[C])[O])=O 314.151809184 CNP0169697 C19H22O4 137.1322:[C10H14+2H]+H+;245.0788:[C14H13O4]+;259.0945:[C15H13O4+H]+H+ UHFFFAOYSA KSIDTNCNAIUBCC 153.58355229888224 137.1322_333.0;245.0788_865.8;259.0945_526.1 3 13 1103 1103_CNP0169697 0.7379388162990008 0.397835046260307 InChI=1S/C19H22O4/c1-13(2)23-15-10-8-14(9-11-15)17(12-19(20)21)16-6-4-5-7-18(16)22-3/h4-11,13,17H,12H2,1-3H3,(H,20,21) 1584.0;920.0 2 245.0788:[c]([c])c([c][C]([C]C(=O)[O])c1[c][c]c([c][c]1)[O])O[C];259.0945:[c]1[c][c]c([C]([C]C(=O)[O])c2[c][c]c([c][c]2)[O])c([c]1)[O] 314.15180918399994 CNP0213057 C19H22O4 245.0788:[C14H13O4]+;259.0945:[C15H12O4+2H]+H+ UHFFFAOYSA BFKNLMVGEGIXLT 153.42048592378217 245.0788_865.8;259.0945_526.1 2 13 1103 1103_CNP0213057 0.6784929100076278 0.3965419323741115 InChI=1S/C19H22O4/c1-6-13(14-9-7-8-10-16(14)20-2)15-11-18(22-4)19(23-5)12-17(15)21-3/h6-13H,1H2,2-5H3 1572.0;1672.0;1784.0;1684.0 2 91.0547:[C](=[C])[C][c][c][c][c];106.0868:[C](=[C])[C][c][c][c][c][c];245.0788:[C](=[C])[C]([c][c][O])c1[c]c(c([c]c1O[C])O[C])O[C];259.0945:[C](=[C])[C](c([c])[c][O])c1[c]c(c([c]c1O[C])O[C])O[C] 314.151809184 CNP0289217 C19H22O4 91.0547:[C7H7]+;106.0868:[C8H8+H]+H+;245.0788:[C14H15O4-2H]+;259.0945:[C15H16O4-H]+ UHFFFAOYSA URKKNZURNAPUAP 152.92181150422113 91.0547_612.7;106.0868_666.0;245.0788_865.8;259.0945_526.1 4 13 1103 1103_CNP0289217 0.680625398901402 0.3965419323741115 InChI=1S/C19H22O4/c1-5-14(15-8-6-7-9-17(15)21-2)16-11-18(22-3)13(12-20)10-19(16)23-4/h5-11,14,20H,1,12H2,2-4H3 1572.0;1672.0;1784.0;1684.0 2 91.0547:[C](=[C])[C][c][c][c][c];106.0868:[C](=[C])[C][c][c][c][c][c];245.0788:[C](=[C])[C]([c][c][O])c1[c]c(c([c]c1O[C])[C][O])O[C];259.0945:[C](=[C])[C](c([c])[c][O])c1[c]c(c([c]c1O[C])[C][O])O[C] 314.15180918399994 CNP0348559 C19H22O4 91.0547:[C7H7]+;106.0868:[C8H8+H]+H+;245.0788:[C14H15O4-2H]+;259.0945:[C15H16O4-H]+ UHFFFAOYSA ODZKWRZHVWOWFV 152.92181150422113 91.0547_612.7;106.0868_666.0;245.0788_865.8;259.0945_526.1 4 13 1103 1103_CNP0348559 0.6726548425837887 0.3889802097283781 InChI=1S/C19H22O4/c20-16(8-4-9-18-10-5-11-19(22)23-18)14-17(21)13-12-15-6-2-1-3-7-15/h1-7,9,11-13,16-18,20-21H,8,10,14H2 612.0;1156.0;1244.0;1044.0;2120.0 2 91.0547:[c]1[c][c][c]c([c]1)[C];95.0849:[C][C]=[C][C][C][C]=[C];169.0459:[C]([C]=[C][C]O[C]=O)[C]([C][C][O])[O];197.0782:[C]([C]=[C][C]O[C]=O)[C]([C][C]([C]=[C])[O])[O];259.0945:[c]([c])c([c][c])[C]=[C][C]([C][C]([C][C]=[C][C]O[C]=O)[O])[O] 314.151809184 CNP0276575 C19H22O4 91.0547:[C7H6]+H+;95.0849:[C7H9+H]+H+;169.0459:[C8H11O4-2H]+;197.0782:[C10H13O4]+;259.0945:[C15H17O4-2H]+ UHFFFAOYSA JSKFCRSAYKODTM 150.00572059258684 91.0547_612.7;95.0849_392.9;169.0459_359.6;197.0782_559.4;259.0945_526.1 5 13 1103 1103_CNP0276575 0.639943219241985 0.385222971537672 InChI=1S/C19H22O4/c1-9-6-12(23-5)7-11-8-13-10(2)17(21)19(3,4)18(22)15(13)16(20)14(9)11/h6-8,10,17,20-21H,1-5H3 1784.0;1920.0;1144.0 2 91.0547:c1([C])[c][c][c][c][c]1;245.0788:[C]([C])(c1[c]c([c]c([c])O[C])[c]c(c1[C]=O)[O])[C][O];259.0945:[c]1[c]c([c]c2[c]c([C]([C])[C][O])c(c(c12)[O])[C]=O)O[C] 314.151809184 CNP0271350 C19H22O4 91.0547:[C7H4+2H]+H+;245.0788:[C14H13O4]+;259.0945:[C15H13O4+H]+H+ UHFFFAOYSA OESBOFOLUGQCCR 148.55678512456285 91.0547_612.7;245.0788_865.8;259.0945_526.1 3 13 1103 1103_CNP0271350 0.7156053739584769 0.371510166155115 InChI=1S/C19H22O4/c1-10-5-6-11-9-12(18(2,3)22)17(21)16-15(11)14(10)13(20)7-8-19(16,4)23/h5-6,9,16,22-23H,7-8H2,1-4H3 1756.0;1672.0;1572.0 2 91.0547:c([C])([c])[c][c][c][c];245.0788:[C]1[C]C([c]c2[c][C]=C(C([C]2C1([C])[O])=O)[C]([C])[O])=O;259.0945:[C]1[C]C([c]c2c([c])[C]=C(C([C]2C1([C])[O])=O)[C]([C])[O])=O 314.151809184 CNP0321610 C19H22O4 91.0547:[C7H5+H]+H+;245.0788:[C14H14O4-H]+;259.0945:[C15H15O4]+ UHFFFAOYSA HEGKIUDHOSDXSK 143.26860027270948 91.0547_612.7;245.0788_865.8;259.0945_526.1 3 13 1103 1103_CNP0321610 0.6421655432643568 0.351720347835495 InChI=1S/C15H18N6O2/c1-19-13-12(14(22)20(2)15(19)23)21(10-18-13)7-6-17-9-11-4-3-5-16-8-11/h3-5,8,10,17H,6-7,9H2,1-2H3 1629.0;1529.0 2 245.0788:[C]([C][N][C][c][c])n1[c]nc2c1c(n([C])c(n2)=O)=O;259.0945:[c]([c])[c][C][N][C][C]n1[c]nc2c1c(n([C])c(n2)=O)=O 314.149123816 CNP0212890 C15H18N6O2 245.0788:[C11H12N5O2-H]+;259.0945:[C12H13N5O2]+ UHFFFAOYSA CDHVRXOLGDSJGX 135.63688564253866 245.0788_865.8;259.0945_526.1 2 13 1103 1103_CNP0212890 0.6020783378118615 0.3511974070018342 InChI=1S/C19H22O4/c1-17(2)16-19(22)23-18(13-15-21)12-10-8-6-4-3-5-7-9-11-14-20/h6,8-12,16,18,20-21H,13-15H2,1-2H3 1385.0;348.0 2 91.0547:C(#C[C])[C]=[C][C]=[C];259.0945:C(#CC#C[C]=[C][C][O])[C]=[C][C]=[C][C]([C][C][O])O[C]=O 314.151809184 CNP0261160 C19H22O4 91.0547:[C7H4+2H]+H+;259.0945:[C15H15O4]+ UHFFFAOYSA UJHAKGDWVZIMIT 135.43521955614483 91.0547_612.7;259.0945_526.1 2 13 1103 1103_CNP0261160 0.6026524015011544 0.3203267847085542 InChI=1S/C15H18N6O2/c1-22-7-6-16-13-12-14(18-9-17-12)21-15(20-13)19-10-4-3-5-11(8-10)23-2/h3-5,8-9H,6-7H2,1-2H3,(H3,16,17,18,19,20,21) 1729.0;1277.0;1684.0 2 169.0459:c([c])([c])N=c1n[c]c2-c(n[c]n2)n1;197.0782:[c]1[c][c][c][c]c1N=c([n])nc2-[c]n[c]n2;259.0945:[C]([C][N]c1c2-c(n[c]n2)nc(=N[c][c][c]O[C])n1)[O] 314.1491238159999 CNP0395975 C15H18N6O2 169.0459:[C8H5N5-2H]+;197.0782:[C10H6N5]+H+;259.0945:[C11H12N6O2-H]+ UHFFFAOYSA HNTXTHVZTXOVHL 123.53032098693822 169.0459_359.6;197.0782_559.4;259.0945_526.1 3 13 1103 1103_CNP0395975 0.5905599474853465 0.3040834013530261 InChI=1S/C15H18N6O2/c1-23-11-5-3-10(4-6-11)19-14-12-13(18-9-17-12)20-15(21-14)16-7-2-8-22/h3-6,9,22H,2,7-8H2,1H3,(H3,16,17,18,19,20,21) 2034.0;970.0;2550.0 2 169.0459:[c][c]c([c][c])[N]c(c1[c]n[c]n1)[n];197.0782:[c]1[c]c([c][c][c]1)[N]c(c2c(n[c]n2)[n])[n];259.0945:[c]([c][c][N]c1c([c]nc(=N[C][C][C][O])n1)[n])[c]O[C] 314.149123816 CNP0228597 C15H18N6O2 169.0459:[C9H7N4-2H]+;197.0782:[C10H7N5]+;259.0945:[C12H14N5O2-H]+ UHFFFAOYSA JXEDGMOPWWFEIS 117.26624799770036 169.0459_359.6;197.0782_559.4;259.0945_526.1 3 13 1103 1103_CNP0228597 0.5839630443096162 0.2565268957073148 InChI=1S/C14H22N2O6/c1-20-4-5-21-9-14(6-10(17)11(18)7-14)8-15-13(19)12-2-3-16-22-12/h2-3,10-11,17-18H,4-9H2,1H3,(H,15,19) 1667.0;1579.0 2 197.0782:[C]1([C][C]([C][C]1[O])[C][N]C(c([c])o)=O)[O];259.0945:[C]([C][O])O[C]C1([C][C]([C]([C]1)[O])[O])[C][N]C([c]o)=O 314.147786424 CNP0048299 C14H22N2O6 197.0782:[C9H12NO4-H]+;259.0945:[C11H17NO6]+ UHFFFAOYSA XNSYGDYPBZVWJL 98.92663143152134 197.0782_559.4;259.0945_526.1 2 13 1103 1103_CNP0048299 0.5626359425503893 0.2439099981622156 InChI=1S/C19H22O4/c20-16(9-6-14-4-2-1-3-5-14)13-17(21)10-7-15-8-11-18(22)19(23)12-15/h1-5,8,11-12,17,21-23H,6-7,9-10,13H2 348.0;1772.0;348.0;1572.0 2 91.0547:[c]1[c][c][c]c([c]1)[C];95.0849:[c]([c])c([c][c])[C][C];106.0868:[c]1[c][c][c]c([c]1)[C][C];197.0782:[C]([C][c][c]c([c][O])[O])[C]([C]C([C])=O)[O] 314.15180918399994 CNP0101846 C19H22O4 91.0547:[C7H7]+;95.0849:[C7H8+2H]+H+;106.0868:[C8H9]+H+;197.0782:[C10H13O4]+ UHFFFAOYSA SYRQDRMPFUJWII 94.06107076657892 91.0547_612.7;95.0849_392.9;106.0868_666.0;197.0782_559.4 4 13 1103 1103_CNP0101846 0.8796008820550943 0.2439099981622156 InChI=1S/C19H22O4/c20-17-9-6-16(7-10-17)12-13-23-19(22)14-18(21)11-8-15-4-2-1-3-5-15/h1-7,9-10,18,20-21H,8,11-14H2 348.0;1772.0;348.0;1572.0 2 91.0547:[c]1[c][c][c]c([c]1)[C];95.0849:[c]([c])c([c][c])[C][C];106.0868:[c]1[c][c][c]c([c]1)[C][C];197.0782:[c]([c][c][C][C]OC([C][C]([C])[O])=O)[c][O] 314.151809184 CNP0130377 C19H22O4 91.0547:[C7H7]+;95.0849:[C7H8+2H]+H+;106.0868:[C8H9]+H+;197.0782:[C10H13O4]+ UHFFFAOYSA FZXNISVITUGBSI 94.06107076657892 91.0547_612.7;95.0849_392.9;106.0868_666.0;197.0782_559.4 4 13 1103 1103_CNP0130377 0.6341148009479548 0.2110139907749672 InChI=1S/C20H18N4/c1-2-14-10-16-5-6-18(23-16)12-20-8-7-19(24-20)11-17-4-3-15(22-17)9-13(1)21-14/h1-4,9-12,21,24H,5-8H2 1922.0;2022.0;1392.0 2 91.0547:[C](=[C])[c][c][c][C][C];95.0849:[C]([C])[c][c][c][C][C];259.0945:[c]1[c]c2[c]c3[C]=[C]c([c][c]n[c][c][c]n[c][c]c1n2)n3 314.153146576 CNP0085474 C20H18N4 91.0547:[C7H7]+;95.0849:[C7H9+H]+H+;259.0945:[C16H10N4]+H+ UHFFFAOYSA FWBFDXIBOYYUPH 81.37510585286508 91.0547_612.7;95.0849_392.9;259.0945_526.1 3 13 1103 1103_CNP0085474 0.5501671674805845 0.1948002236054885 InChI=1S/C19H22O4/c20-15-6-1-13-3-8-17(9-4-13)23-19-11-14(5-10-18(19)22)2-7-16(21)12-15/h3-5,8-11,15-16,20-22H,1-2,6-7,12H2 708.0;2120.0;808.0;1932.0 2 91.0547:[c]1[c]c([C])[c][c][c]1;95.0849:[C][C]c([c][c])[c][c];106.0868:[C][C]c1[c][c][c][c][c]1;197.0782:[C]([C][c][c]c(c([c])[O])[O])[C]([C][C][O])[O] 314.151809184 CNP0361675 C19H22O4 91.0547:[C7H6]+H+;95.0849:[C7H8+2H]+H+;106.0868:[C8H8+H]+H+;197.0782:[C10H13O4]+ UHFFFAOYSA WMZPWUBGSYJEET 75.12245400336244 91.0547_612.7;95.0849_392.9;106.0868_666.0;197.0782_559.4 4 13 1103 1103_CNP0361675 0.7823247199448766 0.1734526026340416 InChI=1S/C19H22O4/c20-15-2-1-3-17(21)14-6-9-16(10-7-14)23-19-12-13(4-8-15)5-11-18(19)22/h5-7,9-12,15,17,20-22H,1-4,8H2 1268.0;1920.0 2 91.0547:[c]1[c]c([C])[c][c][c]1;259.0945:[C]([C]c1[c][c]c(c([c]1)Oc([c])[c][c][c][C][O])[O])[C][O] 314.151809184 CNP0301500 C19H22O4 91.0547:[C7H4+2H]+H+;259.0945:[C15H15O4]+ UHFFFAOYSA RCIAYJYKHJYGJW 66.88999079142826 91.0547_612.7;259.0945_526.1 2 13 1103 1103_CNP0301500 0.7181620523535885 0.1636592141717535 InChI=1S/C20H18N4/c1-2-14-10-16-5-6-18(23-16)12-20-8-7-19(24-20)11-17-4-3-15(22-17)9-13(1)21-14/h1-2,7-12,21,24H,3-6H2 2186.0;2020.0 2 91.0547:[c]([c])[c][c][c][C][C];259.0945:[C]1[C]c2[c][c]n[c][c][c]n[c][c]c3[c][c]c([c]c1n2)n3 314.15314657600004 CNP0085480 C20H18N4 91.0547:[C7H7]+;259.0945:[C16H12N4-H]+ UHFFFAOYSA BHPNXACHQYJJJS 63.11328375958595 91.0547_612.7;259.0945_526.1 2 13 1103 1103_CNP0085480 0.5329871194238563 0.1597299685784688 InChI=1S/C19H22O4/c1-14(5-4-11-19(2,3)21)10-12-22-16-8-6-15-7-9-18(20)23-17(15)13-16/h4-9,11,13,21H,10,12H2,1-3H3 1532.0;708.0;808.0;720.0 2 91.0547:[c]1[c]c([c])[c][c][c]1;95.0849:[C]([C]=[C])=C([C])[C][C];106.0868:[C]([C]=[C][C]([C])[C])=[C][C];137.1322:[C]([C]=[C][C]([C])[C])=C([C])[C][C] 314.151809184 CNP0272978 C19H22O4 91.0547:[C7H4+2H]+H+;95.0849:[C7H10]+H+;106.0868:[C8H11-H]+;137.1322:[C10H16]+H+ UHFFFAOYSA BLDDZZUZKLREEY 61.59801562546289 91.0547_612.7;95.0849_392.9;106.0868_666.0;137.1322_333.0 4 13 1103 1103_CNP0272978 0.5269510560398933 0.1559522716616465 InChI=1S/C19H22O4/c1-14(4-3-5-15(2)13-20)10-11-22-17-8-6-16-7-9-19(21)23-18(16)12-17/h5-10,12,20H,3-4,11,13H2,1-2H3 1532.0;960.0;796.0;720.0 2 91.0547:[c]1[c]c([c])[c][c][c]1;95.0849:[C]([C][C]=[C][C])[C][C];106.0868:[C]([C][C]=[C][C])C([C])=[C];137.1322:[C]([C][C]=C([C])[C])C([C])=[C][C] 314.151809184 CNP0426163 C19H22O4 91.0547:[C7H4+2H]+H+;95.0849:[C7H10]+H+;106.0868:[C8H11-H]+;137.1322:[C10H16]+H+ UHFFFAOYSA UMCTXEGQLBHWGF 60.141190486250736 91.0547_612.7;95.0849_392.9;106.0868_666.0;137.1322_333.0 4 13 1103 1103_CNP0426163 0.5311952117998409 0.147619523089788 InChI=1S/C19H22O4/c1-13(5-4-10-19(2,3)22)6-7-14-11-15-8-9-18(21)23-17(15)12-16(14)20/h4,6,8-12,20,22H,5,7H2,1-3H3 1772.0;696.0;1172.0;808.0 2 91.0547:[C]([C]=C([C])[C])[c][c];95.0849:[C]([C]=[C])C([C])=[C][C];106.0868:[C]([C]=[C][C]([C])[C])[C][C];137.1322:[C]([C]=[C][C]([C])[C])C([C])=[C][C] 314.151809184 CNP0217956 C19H22O4 91.0547:[C7H9-2H]+;95.0849:[C7H10]+H+;106.0868:[C8H12-2H]+;137.1322:[C10H15+H]+H+ UHFFFAOYSA WDFBLGQBHCHFQS 56.92776234060979 91.0547_612.7;95.0849_392.9;106.0868_666.0;137.1322_333.0 4 13 1103 1103_CNP0217956 0.5549000157462731 0.1413699572547314 InChI=1S/C15H18N6O2/c1-22-10-4-3-9(7-11(10)23-2)5-6-17-13-12-14(19-8-18-12)21-15(16)20-13/h3-4,7-8H,5-6H2,1-2H3,(H4,16,17,18,19,20,21) 2034.0 2 259.0945:[C]([C][c][c]c([c]O[C])O[C])[N]c1[c]-c([n])nc(=[N])n1 314.14912381600004 CNP0393949 C15H18N6O2 259.0945:[C12H15N5O2-2H]+ UHFFFAOYSA HJTKPCKUPKRWOL 54.517689532193394 259.0945_526.1 1 13 1103 1103_CNP0393949 0.5230522853336879 0.1207779552098005 InChI=1S/C19H22O4/c1-12(7-14-3-5-16(20)17(21)9-14)13(2)8-15-4-6-18-19(10-15)23-11-22-18/h3-6,9-10,12-13,20-21H,7-8,11H2,1-2H3 1168.0;1572.0;1772.0;1672.0 2 91.0547:[c]1[c]c([C])[c][c][c]1;95.0849:[C]([C])[C]([C])[C][c][c];106.0868:[c][c][c][C][C]([C])[C][C];137.1322:[c][c]c([C][C]([C])[C]([C])[C])[c] 314.151809184 CNP0274422 C19H22O4 91.0547:[C7H5+H]+H+;95.0849:[C7H11]+;106.0868:[C8H12-2H]+;137.1322:[C10H15+H]+H+ UHFFFAOYSA QCBADAYUZALFHP 46.57662202299838 91.0547_612.7;95.0849_392.9;106.0868_666.0;137.1322_333.0 4 13 1103 1103_CNP0274422 0.633674003786411 0.1019917972954513 InChI=1S/C19H22O4/c20-16(11-7-15-8-12-18(22)19(23)13-15)4-2-1-3-14-5-9-17(21)10-6-14/h5-6,8-10,12-13,21-23H,1-4,7,11H2 808.0;1572.0;908.0 2 91.0547:[c]1[c]c([C])[c][c][c]1;95.0849:[C]([C][C]c([c])[c])[C];106.0868:[C]([C])c1[c][c][c][c][c]1 314.151809184 CNP0130806 C19H22O4 91.0547:[C7H5+H]+H+;95.0849:[C7H10]+H+;106.0868:[C8H7+2H]+H+ UHFFFAOYSA NORHBOUZICGKOK 39.33195742405674 91.0547_612.7;95.0849_392.9;106.0868_666.0 3 13 1103 1103_CNP0130806 0.9803976181871318 0.1019917972954513 InChI=1S/C19H22O4/c20-16(9-5-14-6-10-17(21)11-7-14)4-2-1-3-15-8-12-18(22)19(23)13-15/h6-8,10-13,21-23H,1-5,9H2 808.0;1572.0;908.0 2 91.0547:[c]1[c]c([C])[c][c][c]1;95.0849:[C]([C][C]c([c])[c])[C];106.0868:[C][C]c1[c][c][c][c][c]1 314.15180918399994 CNP0238704 C19H22O4 91.0547:[C7H5+H]+H+;95.0849:[C7H10]+H+;106.0868:[C8H7+2H]+H+ UHFFFAOYSA XAUMQAAPZJIOPX 39.33195742405674 91.0547_612.7;95.0849_392.9;106.0868_666.0 3 13 1103 1103_CNP0238704 1.0 0.1008294053765833 InChI=1S/C19H22O4/c20-16-7-1-14(2-8-16)5-11-18(22)13-19(23)12-6-15-3-9-17(21)10-4-15/h1-4,7-10,18,20-22H,5-6,11-13H2 808.0;1772.0;908.0 2 91.0547:[c]1[c]c([c][c][c]1)[C];95.0849:[c][c]c([c][c])[C][C];106.0868:[c]1[c]c([c][c][c]1)[C][C] 314.151809184 CNP0186182 C19H22O4 91.0547:[C7H5+H]+H+;95.0849:[C7H8+2H]+H+;106.0868:[C8H7+2H]+H+ UHFFFAOYSA ZBFSUZGUYFFWGY 38.883694419821744 91.0547_612.7;95.0849_392.9;106.0868_666.0 3 13 1103 1103_CNP0186182 0.6949156796680241 0.1008294053765833 InChI=1S/C19H22O4/c20-15-6-1-13(2-7-15)3-10-18-11-17(22)12-19(23-18)14-4-8-16(21)9-5-14/h1-2,4-9,17-22H,3,10-12H2 808.0;1772.0;908.0 2 91.0547:[c]1[c]c([c][c][c]1)[C];95.0849:[c][c]c([c][c])[C][C];106.0868:[c]1[c]c([c][c][c]1)[C][C] 314.15180918399994 CNP0295630 C19H22O4 91.0547:[C7H5+H]+H+;95.0849:[C7H8+2H]+H+;106.0868:[C8H7+2H]+H+ UHFFFAOYSA MRIKNBIACKXKEJ 38.883694419821744 91.0547_612.7;95.0849_392.9;106.0868_666.0 3 13 1103 1103_CNP0295630 0.5866355385187879 0.0888742920274127 InChI=1S/C19H22O4/c1-12-15-10-13(4-3-9-20)5-8-17(15)23-19(12)14-6-7-16(21)18(11-14)22-2/h5-8,10-12,19-21H,3-4,9H2,1-2H3 1156.0;1784.0;1256.0 2 91.0547:[c]1[c]c([C])[c][c][c]1;95.0849:[C]([C][C])c([c][c])[c];106.0868:[C]([C])c1[c][c][c][c][c]1 314.15180918399994 CNP0195767 C19H22O4 91.0547:[C7H5+H]+H+;95.0849:[C7H8+2H]+H+;106.0868:[C8H7+2H]+H+ UHFFFAOYSA PWLPJBYQUVXKJS 34.27334317866052 91.0547_612.7;95.0849_392.9;106.0868_666.0 3 13 1103 1103_CNP0195767 0.526907685608129 0.0848029133494632 InChI=1S/C19H22O4/c20-16(11-7-15-8-12-18(22)19(23)13-15)4-2-1-3-14-5-9-17(21)10-6-14/h1,3,5-6,8-10,12-13,16,20-23H,2,4,7,11H2 1172.0;1772.0;1572.0 2 91.0547:[c]1[c]c([C])[c][c][c]1;95.0849:[C]([C]=[C]c([c])[c])[C];106.0868:[C]([C]=[C]c([c])[c][c])[C] 314.15180918399994 CNP0332988 C19H22O4 91.0547:[C7H4+2H]+H+;95.0849:[C7H8+2H]+H+;106.0868:[C8H9]+H+ UHFFFAOYSA RECNHCLFPNYLCU 32.70326306374266 91.0547_612.7;95.0849_392.9;106.0868_666.0 3 13 1103 1103_CNP0332988 0.8068590232516426 0.0788570679450393 InChI=1S/C19H22O4/c1-12(10-14-4-9-17(21)18(11-14)23-3)13(2)19(22)15-5-7-16(20)8-6-15/h4-9,11-13,20-21H,10H2,1-3H3 1772.0;1572.0;1772.0 2 91.0547:[c][c]c([C][C][C])[c];95.0849:[C]([C])([C][c][c])[C][C];106.0868:[C]([C])([C]c([c])[c])[C][C] 314.151809184 CNP0130698 C19H22O4 91.0547:[C7H9-2H]+;95.0849:[C7H11]+;106.0868:[C8H12-2H]+ UHFFFAOYSA XCEBPBXELZPDPH 30.4103165278622 91.0547_612.7;95.0849_392.9;106.0868_666.0 3 13 1103 1103_CNP0130698 0.6407413533455031 0.0637143192266085 InChI=1S/C19H22O4/c1-23-13-16(19(22)15-7-11-18(21)12-8-15)4-2-3-14-5-9-17(20)10-6-14/h2-3,5-12,16,19-22H,4,13H2,1H3 1172.0;1672.0 2 91.0547:[c]1[c]c([C])[c][c][c]1;106.0868:[C](=[C][C])c([c][c])[c][c] 314.151809184 CNP0286906 C19H22O4 91.0547:[C7H4+2H]+H+;106.0868:[C8H8+H]+H+ UHFFFAOYSA YGBAZUOFIQLSHX 24.57069056116625 91.0547_612.7;106.0868_666.0 2 13 1103 1103_CNP0286906 0.5622122969634862 0.029260741419956 InChI=1S/C19H22O4/c1-22-16-8-3-14(4-9-16)5-12-18(19(21)13-20)15-6-10-17(23-2)11-7-15/h3-12,18-21H,13H2,1-2H3 1172.0 2 91.0547:[c]1[c]c([c][c][c]1)[C] 314.151809184 CNP0134435 C19H22O4 91.0547:[C7H4+2H]+H+ UHFFFAOYSA GNGDIGOWXGOJPI 11.2840666234379 91.0547_612.7 1 13 1103 1103_CNP0134435 0.5205691584376604 0.029260741419956 InChI=1S/C19H22O4/c1-19(2,23)10-9-16-17(21)11-14(12-18(16)22)4-3-13-5-7-15(20)8-6-13/h3-8,11-12,20-23H,9-10H2,1-2H3 1172.0 2 91.0547:[c]1[c]c([C])[c][c][c]1 314.151809184 CNP0225977 C19H22O4 91.0547:[C7H4+2H]+H+ UHFFFAOYSA RHZCTGOFHBOAFB 11.2840666234379 91.0547_612.7 1 13 1103 1103_CNP0225977 0.6203047144148509 0.029260741419956 InChI=1S/C19H22O4/c1-22-17-9-4-14(5-10-17)3-6-16(13-20)19(21)15-7-11-18(23-2)12-8-15/h3-12,16,19-21H,13H2,1-2H3 1172.0 2 91.0547:[c]1[c]c([C])[c][c][c]1 314.151809184 CNP0306773 C19H22O4 91.0547:[C7H4+2H]+H+ UHFFFAOYSA IXBNQJYUCZMUCY 11.2840666234379 91.0547_612.7 1 13 1103 1103_CNP0306773 0.5241686636528066 0.028324103534902 InChI=1S/C19H22O4/c20-14-5-1-12-3-7-18(22)16(9-12)17-10-13(4-8-19(17)23)2-6-15(21)11-14/h3-4,7-10,14-15,20-23H,1-2,5-6,11H2 1256.0 2 91.0547:[c]1[c]c([C])[c][c][c]1 314.151809184 CNP0248140 C19H22O4 91.0547:[C7H4+2H]+H+ UHFFFAOYSA YWQBDYGHWGZJOM 10.922863052233184 91.0547_612.7 1 13 1103 1103_CNP0248140 0.5821781849430426 0.0232022299294729 InChI=1S/C19H22O4/c1-21-15-7-3-13(4-8-15)17-11-19(23-12-18(17)20)14-5-9-16(22-2)10-6-14/h3-10,17-20H,11-12H2,1-2H3 1920.0 2 91.0547:[c][c]c([c][c])[C][C] 314.151809184 CNP0206554 C19H22O4 91.0547:[C7H7]+ UHFFFAOYSA CQBIMVPSOQULCH 8.94767171408502 91.0547_612.7 1 13 1103 1103_CNP0206554 0.5092017322489738 0.0 InChI=1S/C14H24N2O6/c17-11(15-9-3-7-13(19)20)5-1-2-6-12(18)16-10-4-8-14(21)22/h1-10H2,(H,15,17)(H,16,18)(H,19,20)(H,21,22)/p-2 2 314.14888358381995 CNP0057352 C14H22N2O6-2 UHFFFAOYSA NHUOVGCDWFKXOD 0.0 0 13 1103 1103_CNP0057352 0.4479184210636677 1.0 InChI=1S/C18H32O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16(19)18(2,21-3)22-17(15)20/h14,16,19H,4-13H2,1-3H3 1144.0;1044.0;1244.0;1044.0;796.0;796.0;896.0 2 85.0651:[C]([C])[C]=[C][C][O];95.0857:[C]([C])[C][C][C][C]=[C];121.1026:[C]([C])[C][C][C][C][C][C]=[C];153.1275:[C]([C])[C][C][C][C][C][C]=[C][C][O];169.0449:[C]([C])[C]=C1[C]([C](O[C])OC1=O)[O];197.0796:[C]([C])[C][C][C]=C1[C]([C](O[C])OC1=O)[O];238.1157:[C]([C])[C][C][C][C][C][C]=C1[C]([C](O[C])OC1=O)[O] 312.230059504 CNP0175525 C18H32O4 85.0651:[C5H7O+H]+H+;95.0857:[C7H11]+;121.1026:[C9H15-2H]+;153.1275:[C10H17O]+;169.0449:[C8H10O4-H]+;197.0796:[C10H14O4-H]+;238.1157:[C13H20O4-2H]+ UHFFFAOYSA HIEAMEODUHHHLB 187.3247941431565 85.0651_292.6;95.0857_399.6;121.1026_285.4;153.1275_371.1;169.0449_342.5;197.0796_471.0;238.1157_371.1 7 15 1107 1107_CNP0175525 1.0 0.9393963573183464 InChI=1S/C18H32O4/c1-5-9-10-14(6-2)12-18(8-4)13-15(7-3)16(21-22-18)11-17(19)20/h13-14,16H,5-12H2,1-4H3,(H,19,20) 942.0;1056.0;1042.0;796.0;796.0;896.0 2 85.0651:[C]([C])C(=[C])[C][O];95.0857:[C]([C])[C]=[C][C][C][C];153.1275:[C]([C])[C]([C][C][C])[C][C]([C][C])[O];169.0449:[C]([C])[C]1[C]=[C][C]([C]C(=O)[O])OO1;197.0796:[C]([C])C1([C])[C]=C([C])[C]([C]C(=O)[O])OO1;238.1157:[C]([C])C1=[C]C([C][C])([C][C][C])OO[C]1[C]C(=O)[O] 312.230059504 CNP0240631 C18H32O4 85.0651:[C5H7O+H]+H+;95.0857:[C7H11]+;153.1275:[C10H19O-2H]+;169.0449:[C8H10O4-H]+;197.0796:[C10H14O4-H]+;238.1157:[C13H20O4-2H]+ UHFFFAOYSA CRQZQZVUKMYCRH 175.97222925349033 85.0651_292.6;95.0857_399.6;153.1275_371.1;169.0449_342.5;197.0796_471.0;238.1157_371.1 6 15 1107 1107_CNP0240631 0.8539990490727406 0.8707342122566252 InChI=1S/C18H32O4/c1-5-8-9-13-11-17(21,6-2)16(12(13)4)18(7-3)14(19)10-15(20)22-18/h12-14,16,19,21H,5-11H2,1-4H3 1044.0;1244.0;796.0;1244.0;1244.0;896.0 2 85.0651:[C]([C])[C]([C][C])[O];95.0857:[C]([C])[C][C]([C])[C][C];153.1275:[C]([C])C1([C][C]([C][C])[C]([C])[C]1)[O];169.0449:[C]([C])C1([C]([C]C(=O)O1)[O])[C][C][O];197.0796:[C]([C])C1([C]([C]C(=O)O1)[O])[C]C([C])([C])[O];238.1157:[C]([C])C1([C]([C]C(=O)O1)[O])[C]2[C]([C])[C][C]C2([C])[O] 312.230059504 CNP0216636 C18H32O4 85.0651:[C5H9O]+;95.0857:[C7H13-2H]+;153.1275:[C10H18O-H]+;169.0449:[C8H11O4-2H]+;197.0796:[C10H15O4-2H]+;238.1157:[C13H20O4-2H]+ UHFFFAOYSA UBWSIOKTVLUARI 163.11010706437585 85.0651_292.6;95.0857_399.6;153.1275_371.1;169.0449_342.5;197.0796_471.0;238.1157_371.1 6 15 1107 1107_CNP0216636 0.9557208049512287 0.7960335165858577 InChI=1S/C18H32O4/c1-6-9-10-13(4)12-17(7-2)16(22-17)18(8-3)14(21-18)11-15(19)20-5/h13-14,16H,6-12H2,1-5H3 696.0;1256.0;796.0;796.0;896.0 2 85.0651:[C]([C])C1([C])[C]O1;95.0857:[C]([C])[C][C][C]([C])[C];153.1275:[C]([C])C1([C][C]([C])[C][C][C])[C]O1;197.0796:[C]([C])C1([C]([C]C(=O)O[C])O1)[C]2[C]([C])O2;238.1157:[C]([C])C1([C]([C]C(=O)O[C])O1)[C]2C([C])([C][C][C])O2 312.230059504 CNP0436422 C18H32O4 85.0651:[C5H8O]+H+;95.0857:[C7H13-2H]+;153.1275:[C10H18O-H]+;197.0796:[C10H14O4-H]+;238.1157:[C13H20O4-2H]+ UHFFFAOYSA YZQCELNTSCPAPG 149.11681462549876 85.0651_292.6;95.0857_399.6;153.1275_371.1;197.0796_471.0;238.1157_371.1 5 15 1107 1107_CNP0436422 0.8680529558421166 0.7906749445027919 InChI=1S/C18H32O4/c1-6-9-10-14(4)12-18(8-3)13-15(7-2)16(21-22-18)11-17(19)20-5/h13-14,16H,6-12H2,1-5H3 942.0;1056.0;842.0;796.0;896.0 2 85.0651:[C]([C])C(=[C])[C][O];95.0857:[C]([C])[C]=[C][C][C][C];153.1275:[C]([C])[C]=[C]C([C][C])([C][C][C])[O];197.0796:[C]([C])[C]1[C]=C([C])[C]([C]C(=O)O[C])OO1;238.1157:[C]([C])C1([C][C][C])[C]=C([C])[C]([C]C(=O)O[C])OO1 312.230059504 CNP0316324 C18H32O4 85.0651:[C5H7O+H]+H+;95.0857:[C7H11]+;153.1275:[C10H17O]+;197.0796:[C10H14O4-H]+;238.1157:[C13H20O4-2H]+ UHFFFAOYSA NADAFJAMWAJIRR 148.1130212131372 85.0651_292.6;95.0857_399.6;153.1275_371.1;197.0796_471.0;238.1157_371.1 5 15 1107 1107_CNP0316324 0.8007100686000254 0.7739114884478753 InChI=1S/C18H32O4/c1-4-5-6-7-8-9-10-11-12-13-14-16(18(21)22-3)17(20)15(2)19/h14,17,20H,4-13H2,1-3H3 1160.0;796.0;796.0;896.0 2 95.0857:[C]([C])[C][C][C][C][C];169.0449:[C]([C])[C]=C([C]([C]=O)[O])C(=O)O[C];197.0796:[C]([C])[C][C][C]=C([C]([C]=O)[O])C(=O)O[C];238.1157:[C]([C])[C][C][C][C][C][C]=C([C]([C]=O)[O])C(=O)O[C] 312.230059504 CNP0140149 C18H32O4 95.0857:[C7H13-2H]+;169.0449:[C8H10O4-H]+;197.0796:[C10H14O4-H]+;238.1157:[C13H20O4-2H]+ UHFFFAOYSA HOFXBPAZADPVMC 144.9728102585221 95.0857_399.6;169.0449_342.5;197.0796_471.0;238.1157_371.1 4 15 1107 1107_CNP0140149 0.886327343660208 0.7572034027012956 InChI=1S/C18H32O4/c1-3-4-5-6-7-8-9-10-12-16(21-15(2)19)17-13-11-14-18(20)22-17/h16-17H,3-14H2,1-2H3 1168.0;796.0;796.0;896.0 2 85.0651:[C]([C][C][C]=O)[C];169.0449:[C]1[C][C]C(=O)O[C]1[C]([C])O[C]=O;197.0796:[C]([C])[C][C]([C]1[C][C][C]C(=O)O1)O[C]=O;238.1157:[C]([C])[C][C][C][C][C]([C]1[C][C][C]C(=O)O1)O[C]=O 312.230059504 CNP0280482 C18H32O4 85.0651:[C5H7O+H]+H+;169.0449:[C8H10O4-H]+;197.0796:[C10H14O4-H]+;238.1157:[C13H20O4-2H]+ UHFFFAOYSA SPOXUSGCKOQPRB 141.84297153551785 85.0651_292.6;169.0449_342.5;197.0796_471.0;238.1157_371.1 4 15 1107 1107_CNP0280482 0.8339085730158278 0.5610934476197919 InChI=1S/C18H32O4/c1-2-3-5-9-17-10-7-4-6-8-15(19)11-12-16(20)13-14-18(21)22-17/h13-17,19-20H,2-12H2,1H3 696.0;1156.0;1056.0;1244.0;1244.0 2 85.0651:[C]([C])[C]([C]=[C])[O];95.0857:[C]([C][C])[C][C][C][C];153.1275:[C]([C][C])[C][C][C][C][C]([C]=[C])[O];169.0449:[C]([C][C][O])[C]([C]=[C]C(=O)O[C])[O];197.0796:[C]([C])[C]OC([C]=[C][C]([C][C][C][O])[O])=O 312.230059504 CNP0435071 C18H32O4 85.0651:[C5H8O]+H+;95.0857:[C7H12-H]+;153.1275:[C10H16O]+H+;169.0449:[C8H11O4-2H]+;197.0796:[C10H15O4-2H]+ UHFFFAOYSA VRPUHTPIOQTOFJ 105.10671457045147 85.0651_292.6;95.0857_399.6;153.1275_371.1;169.0449_342.5;197.0796_471.0 5 15 1107 1107_CNP0435071 0.8966205009999587 0.5591199462559948 InChI=1S/C18H32O4/c1-2-3-4-5-6-7-8-9-17-13-12-15(19)10-11-16(20)14-18(21)22-17/h10-11,15-17,19-20H,2-9,12-14H2,1H3 696.0;1256.0;1056.0;1244.0;1244.0 2 85.0651:[C]=[C][C]([C][C])[O];95.0857:[C]([C])[C][C][C][C][C];153.1275:[C]([C])[C][C][C][C][C][C]([C]=[C])[O];169.0449:[C](=[C][C][O])[C]([C]C(=O)O[C][C])[O];197.0796:[C]([C])[C][C]OC([C][C]([C]=[C][C][O])[O])=O 312.230059504 CNP0241613 C18H32O4 85.0651:[C5H8O]+H+;95.0857:[C7H13-2H]+;153.1275:[C10H17O]+;169.0449:[C8H11O4-2H]+;197.0796:[C10H15O4-2H]+ UHFFFAOYSA XPIVIEHYRXZHSQ 104.73702883373696 85.0651_292.6;95.0857_399.6;153.1275_371.1;169.0449_342.5;197.0796_471.0 5 15 1107 1107_CNP0241613 0.9217327765053756 0.3749796175359058 InChI=1S/C18H32O4/c1-2-3-6-11-16(19)13-9-10-14-17(20)12-7-4-5-8-15-18(21)22/h9-10,13-14,16-17,19-20H,2-8,11-12,15H2,1H3,(H,21,22) 696.0;1072.0;1072.0;348.0 2 85.0651:[C]([C])[C]([C]=[C])[O];95.0857:[C]([C])[C][C][C][C][C];121.1026:[C]([C])[C][C][C][C][C]=[C][C];153.1275:[C]([C])[C][C][C][C]([C]=[C][C]=[C])[O] 312.230059504 CNP0143966 C18H32O4 85.0651:[C5H8O]+H+;95.0857:[C7H12-H]+;121.1026:[C9H14-H]+;153.1275:[C10H17O]+ UHFFFAOYSA HIEIDLBUOKMENO 70.24297966279312 85.0651_292.6;95.0857_399.6;121.1026_285.4;153.1275_371.1 4 15 1107 1107_CNP0143966 0.6165218027972134 0.3587330000765146 InChI=1S/C18H32O4/c1-2-3-4-5-7-10-13-16(19)17(20)14-11-8-6-9-12-15-18(21)22/h3-4,7,10,16-17,19-20H,2,5-6,8-9,11-15H2,1H3,(H,21,22) 696.0;348.0;708.0;808.0 2 85.0651:[C]([C])=[C][C][C][O];95.0857:[C]([C])[C]=[C][C][C]=[C];121.1026:[C]([C])[C]=[C][C][C]=[C][C][C];153.1275:[C]([C])[C]=[C][C][C]=[C][C][C][C][O] 312.230059504 CNP0084951 C18H32O4 85.0651:[C5H8O]+H+;95.0857:[C7H11]+;121.1026:[C9H12]+H+;153.1275:[C10H15O+H]+H+ UHFFFAOYSA QRHSEDZBZMZPOA 67.19958539169005 85.0651_292.6;95.0857_399.6;121.1026_285.4;153.1275_371.1 4 15 1107 1107_CNP0084951 0.6597868501744826 0.3514128534940662 InChI=1S/C16H29N3O3/c1-21-12-16(20)17-9-15-8-13-2-3-19(15)11-14(13)10-18-4-6-22-7-5-18/h13-15H,2-12H2,1H3,(H,17,20)/p+1 405.0;448.0;918.0 2 91.0537:C([C]O[C])(=[N+])[O];105.0702:C([C]O[C])(=[N+][C])[O];153.1275:[C]1[C][C]2[C][C]([C][N+])N1[C][C]2[C] 312.22816824009 CNP0060891 C16H30N3O3+ 91.0537:[C3H7NO2+H]+H+;105.0702:[C4H9NO2+H]+H+;153.1275:[C9H16N2]+H+ UHFFFAOYSA IVQNNBUAHNOOPB 65.82834044003518 91.0537_856.3;105.0702_399.6;153.1275_371.1 3 15 1107 1107_CNP0060891 0.48378436483711224 0.3404631067552653 InChI=1S/C18H32O4/c1-2-3-4-10-13-16(19)17(20)14-11-8-6-5-7-9-12-15-18(21)22/h6,8,11,14,16-17,19-20H,2-5,7,9-10,12-13,15H2,1H3,(H,21,22) 796.0;696.0;696.0;708.0 2 85.0651:[C]([C])[C][C][C][O];95.0857:[C]([C][C][C][C][C])=[C];121.1026:[C]([C][C][C][C][C])=[C][C]=[C];153.1275:[C]([C])[C][C][C][C][C][C]([C]=[C])[O] 312.230059504 CNP0189742 C18H32O4 85.0651:[C5H10O-H]+;95.0857:[C7H11]+;121.1026:[C9H13]+;153.1275:[C10H17O]+ UHFFFAOYSA QUEOJKXOXRGXOG 63.77718138626959 85.0651_292.6;95.0857_399.6;121.1026_285.4;153.1275_371.1 4 15 1107 1107_CNP0189742 0.6111433390673329 0.3392593901578521 InChI=1S/C18H32O4/c1-2-3-4-5-6-7-8-11-14-17(19)15-12-9-10-13-16-18(20)22-21/h6-7,11,14,17,19,21H,2-5,8-10,12-13,15-16H2,1H3 696.0;696.0;796.0;696.0 2 85.0651:[C]([C])=[C][C]([C])[O];95.0857:[C]([C])[C]=[C][C][C]=[C];121.1026:[C]([C])[C][C][C]=[C][C][C]=[C];153.1275:[C]([C])[C][C][C]=[C][C][C]=[C][C][O] 312.230059504 CNP0353729 C18H32O4 85.0651:[C5H8O]+H+;95.0857:[C7H10]+H+;121.1026:[C9H14-H]+;153.1275:[C10H16O]+H+ UHFFFAOYSA TZTWGGYPSZSNBQ 63.55169542245247 85.0651_292.6;95.0857_399.6;121.1026_285.4;153.1275_371.1 4 15 1107 1107_CNP0353729 0.5878029336760162 0.3365443493550698 InChI=1S/C18H32O4/c1-2-3-10-13-16(19)17(20)14-11-8-6-4-5-7-9-12-15-18(21)22/h8,14,16-17,19-20H,2-7,9-10,12-13,15H2,1H3,(H,21,22) 796.0;696.0;796.0;696.0 2 85.0651:[C]([C])[C][C][C][O];95.0857:[C]([C][C][C]=C=[C])[C];121.1026:[C]([C][C][C]=C=[C])[C][C][C];153.1275:[C]([C][C][C]=C=[C][C][O])[C][C][C] 312.230059504 CNP0072186 C18H32O4 85.0651:[C5H10O-H]+;95.0857:[C7H10]+H+;121.1026:[C9H14-H]+;153.1275:[C10H16O]+H+ UHFFFAOYSA FIFLDFYODFCEFA 63.043100962981 85.0651_292.6;95.0857_399.6;121.1026_285.4;153.1275_371.1 4 15 1107 1107_CNP0072186 0.5579012437575402 0.3365443493550698 InChI=1S/C18H32O4/c1-2-3-4-5-6-7-8-10-13-16(19)17(20)14-11-9-12-15-18(21)22/h6-7,10,13,16-17,19-20H,2-5,8-9,11-12,14-15H2,1H3,(H,21,22) 796.0;696.0;796.0;696.0 2 85.0651:[C]([C][C])[C][C][O];95.0857:[C]([C])[C]=[C][C][C]=[C];121.1026:[C]([C])[C][C][C]=[C][C][C]=[C];153.1275:[C]([C])[C][C][C]=[C][C][C]=[C][C][O] 312.230059504 CNP0425367 C18H32O4 85.0651:[C5H10O-H]+;95.0857:[C7H10]+H+;121.1026:[C9H14-H]+;153.1275:[C10H16O]+H+ UHFFFAOYSA NMONGVDUESEHOK 63.043100962981 85.0651_292.6;95.0857_399.6;121.1026_285.4;153.1275_371.1 4 15 1107 1107_CNP0425367 0.6334549999802352 0.3362522174861008 InChI=1S/C18H32O4/c1-2-3-13-16(19)17(20)14-11-9-7-5-4-6-8-10-12-15-18(21)22/h7,9,11,14,16-17,19-20H,2-6,8,10,12-13,15H2,1H3,(H,21,22) 808.0;696.0;796.0;696.0 2 85.0651:[C]([C])[C][C][C]=O;95.0857:[C]([C][C])[C]=[C][C]=[C];121.1026:[C]([C][C][C][C])[C]=[C][C]=[C];153.1275:[C]([C][C][C][C])[C]=[C][C]=[C][C][O] 312.230059504 CNP0089932 C18H32O4 85.0651:[C5H7O+H]+H+;95.0857:[C7H10]+H+;121.1026:[C9H14-H]+;153.1275:[C10H16O]+H+ UHFFFAOYSA LYIOPCJWYKFJQZ 62.988377420763726 85.0651_292.6;95.0857_399.6;121.1026_285.4;153.1275_371.1 4 15 1107 1107_CNP0089932 0.608982108965941 0.3307896977093263 InChI=1S/C18H32O4/c19-17(20)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(21)22/h13,15H,1-12,14,16H2,(H,19,20)(H,21,22) 808.0;696.0;896.0;708.0 2 85.0651:[C]([C])[C][C][C]=O;95.0857:[C]([C])[C][C][C][C]=[C];121.1026:[C][C][C][C][C][C][C][C]=[C];153.1275:[C]([C])[C][C][C][C][C][C][C][C]=O 312.23005950399994 CNP0323144 C18H32O4 85.0651:[C5H7O+H]+H+;95.0857:[C7H11]+;121.1026:[C9H15-2H]+;153.1275:[C10H17O]+ UHFFFAOYSA YDPSQMGOAILWPE 61.965112028076526 85.0651_292.6;95.0857_399.6;121.1026_285.4;153.1275_371.1 4 15 1107 1107_CNP0323144 0.6543010800836294 0.3279230513076128 InChI=1S/C18H32O4/c1-6-9-10-14(7-2)12-18(4)13-15(8-3)16(21-22-18)11-17(19)20-5/h9-10,14-16H,6-8,11-13H2,1-5H3 842.0;796.0;1256.0;594.0 2 85.0651:[C]([C])[C]([C])[C][O];95.0857:[C]([C])[C]([C]=[C][C])[C];121.1026:[C]([C])[C]([C]=[C][C])[C][C][C];153.1275:[C]([C])[C]=[C][C]([C][C])[C][C]([C])[O] 312.230059504 CNP0177021 C18H32O4 85.0651:[C5H9O]+;95.0857:[C7H12-H]+;121.1026:[C9H15-2H]+;153.1275:[C10H18O-H]+ UHFFFAOYSA CWUVZQMWRPJSFS 61.42811808099432 85.0651_292.6;95.0857_399.6;121.1026_285.4;153.1275_371.1 4 15 1107 1107_CNP0177021 0.5814212164937416 0.3257596716228109 InChI=1S/C18H32O4/c19-15-11-7-2-1-4-8-12-16-17(22-16)13-9-5-3-6-10-14-18(20)21/h4,8,16-17,19H,1-3,5-7,9-15H2,(H,20,21) 696.0;708.0;1168.0;696.0 2 85.0651:[C]([C])[C][C]1[C]O1;95.0857:[C]([C][C]=[C])[C][C][C];121.1026:[C]([C][C]=[C][C][C])[C][C][C];153.1275:[C]([C])=[C][C][C]1[C]([C][C][C][C])O1 312.23005950399994 CNP0242962 C18H32O4 85.0651:[C5H8O]+H+;95.0857:[C7H11]+;121.1026:[C9H14-H]+;153.1275:[C10H16O]+H+ UHFFFAOYSA JGMIHDBBTJHADQ 61.02286342688532 85.0651_292.6;95.0857_399.6;121.1026_285.4;153.1275_371.1 4 15 1107 1107_CNP0242962 0.7668907714612212 0.321783830427847 InChI=1S/C18H32O4/c1-2-3-9-13-16-18(22-16)15(19)12-10-7-5-4-6-8-11-14-17(20)21/h10,12,15-16,18-19H,2-9,11,13-14H2,1H3,(H,20,21) 696.0;796.0;896.0;796.0 2 85.0651:[C]([C])[C][C]1[C]O1;95.0857:[C]([C][C][C])[C][C]=[C];121.1026:[C]([C][C][C][C][C])[C][C]=[C];153.1275:[C]([C][C][C][C][C])[C][C]=[C][C][O] 312.230059504 CNP0223876 C18H32O4 85.0651:[C5H8O]+H+;95.0857:[C7H12-H]+;121.1026:[C9H15-2H]+;153.1275:[C10H18O-H]+ UHFFFAOYSA UZCLYICSWADYGM 60.278089793492825 85.0651_292.6;95.0857_399.6;121.1026_285.4;153.1275_371.1 4 15 1107 1107_CNP0223876 0.7781700808687013 0.321783830427847 InChI=1S/C18H32O4/c1-2-3-10-13-16(19)17(20)14-11-8-6-4-5-7-9-12-15-18(21)22/h3,8,10-11,16-17,19-20H,2,4-7,9,12-15H2,1H3,(H,21,22) 696.0;796.0;896.0;796.0 2 85.0651:[C]([C])=[C][C][C][O];95.0857:[C]([C][C][C]=[C][C])[C];121.1026:[C]([C][C][C]=[C])[C][C][C][C];153.1275:[C]([C][C][C]=[C][C][C][O])[C][C][C] 312.230059504 CNP0386665 C18H32O4 85.0651:[C5H8O]+H+;95.0857:[C7H12-H]+;121.1026:[C9H15-2H]+;153.1275:[C10H18O-H]+ UHFFFAOYSA RGRKFKRAFZJQMS 60.278089793492825 85.0651_292.6;95.0857_399.6;121.1026_285.4;153.1275_371.1 4 15 1107 1107_CNP0386665 0.644435980625032 0.3189516417945919 InChI=1S/C18H32O4/c1-2-3-7-10-15(19)13-14-17-16(22-17)11-8-5-4-6-9-12-18(20)21/h13-17,19H,2-12H2,1H3,(H,20,21) 696.0;896.0;1168.0;696.0 2 85.0651:[C]([C])[C][C]1[C]O1;95.0857:[C]([C][C][C][C])[C][C];121.1026:[C]([C])[C][C][C][C][C]=[C][C];153.1275:[C]([C][C][C])[C][C][C]1[C]([C]=[C])O1 312.230059504 CNP0243508 C18H32O4 85.0651:[C5H8O]+H+;95.0857:[C7H13-2H]+;121.1026:[C9H14-H]+;153.1275:[C10H16O]+H+ UHFFFAOYSA BWLQUNFALXKBSJ 59.74755064079373 85.0651_292.6;95.0857_399.6;121.1026_285.4;153.1275_371.1 4 15 1107 1107_CNP0243508 0.7409149101439855 0.3177852963289804 InChI=1S/C18H32O4/c19-17(20)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(21)22/h1-2H,3-16H2,(H,19,20)(H,21,22) 808.0;796.0;896.0;808.0 2 85.0651:[C]([C])[C][C][C]=O;95.0857:[C](=[C])[C][C][C][C][C];121.1026:[C](=[C])[C][C][C][C][C][C][C];153.1275:[C](=[C])[C][C][C][C][C][C][C][C]=O 312.23005950399994 CNP0104386 C18H32O4 85.0651:[C5H7O+H]+H+;95.0857:[C7H12-H]+;121.1026:[C9H15-2H]+;153.1275:[C10H15O+H]+H+ UHFFFAOYSA SBLKVIQSIHEQOF 59.52906521654825 85.0651_292.6;95.0857_399.6;121.1026_285.4;153.1275_371.1 4 15 1107 1107_CNP0104386 0.6200835436613663 0.3164631466746072 InChI=1S/C18H32O4/c1-2-3-7-11-16-17(22-16)14-13-15(19)10-8-5-4-6-9-12-18(20)21/h13-17,19H,2-12H2,1H3,(H,20,21) 696.0;896.0;1268.0;696.0 2 85.0651:[C]([C])[C][C]1[C]O1;95.0857:[C]([C][C][C][C])[C][C];121.1026:[C]([C])[C][C][C][C][C][C]=[C];153.1275:[C]([C][C][C][C])[C][C][C]([C]=[C])[O] 312.230059504 CNP0045695 C18H32O4 85.0651:[C5H8O]+H+;95.0857:[C7H13-2H]+;121.1026:[C9H15-2H]+;153.1275:[C10H17O]+ UHFFFAOYSA WCCLYKMJXGYGEN 59.281393804716345 85.0651_292.6;95.0857_399.6;121.1026_285.4;153.1275_371.1 4 15 1107 1107_CNP0045695 0.7396376952336199 0.315931289640022 InChI=1S/C18H32O4/c1-2-3-4-8-11-16(19)14-15-17(20)12-9-6-5-7-10-13-18(21)22/h14-15,17,20H,2-13H2,1H3,(H,21,22) 696.0;896.0;1291.0;696.0 2 85.0651:[C]([C])[C][C][C]=O;95.0857:[C]([C][C][C][C])[C][C];121.1026:[C]([C])[C][C][C][C][C][C]=[C];153.1275:[C]([C][C][C][C])[C][C][C]([C]=[C])[O] 312.230059504 CNP0086453 C18H32O4 85.0651:[C5H8O]+H+;95.0857:[C7H13-2H]+;121.1026:[C9H15-2H]+;153.1275:[C10H17O]+ UHFFFAOYSA YTQIAEGEKPKZHB 59.18176379519908 85.0651_292.6;95.0857_399.6;121.1026_285.4;153.1275_371.1 4 15 1107 1107_CNP0086453 0.642335154582038 0.3134004868170333 InChI=1S/C18H32O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18(21)22-17(15-19)16-20/h8-11,17,19-20H,2-7,12-16H2,1H3 1072.0;696.0;796.0;908.0 2 85.0651:[C]([C])[C][C][C]=O;95.0857:[C]([C])[C][C]=[C][C]=[C];121.1026:[C]([C])[C][C][C][C]=[C][C]=[C];153.1275:[C]([C])[C]=[C][C]=[C][C][C][C][C]=O 312.230059504 CNP0077733 C18H32O4 85.0651:[C5H7O+H]+H+;95.0857:[C7H10]+H+;121.1026:[C9H14-H]+;153.1275:[C10H14O+2H]+H+ UHFFFAOYSA BBTHDALVDNNXRG 58.7076816773658 85.0651_292.6;95.0857_399.6;121.1026_285.4;153.1275_371.1 4 15 1107 1107_CNP0077733 0.6604843491878494 0.3122334834736862 InChI=1S/C18H32O4/c1-2-3-6-12-16(19)17-13-9-11-15(22-17)10-7-4-5-8-14-18(20)21/h9,11,15-17,19H,2-8,10,12-14H2,1H3,(H,20,21) 796.0;1056.0;1156.0;696.0 2 85.0651:[C]([C])[C][C][C][O];95.0857:[C]([C])[C][C][C]=[C][C];121.1026:[C]([C][C][C][C][C]=[C])[C][C];153.1275:[C]([C][C][C][C]1[C]=[C][C][C]O1)[C] 312.230059504 CNP0353732 C18H32O4 85.0651:[C5H10O-H]+;95.0857:[C7H11]+;121.1026:[C9H14-H]+;153.1275:[C10H16O]+H+ UHFFFAOYSA ADGNIITUSSHJDU 58.48907301630892 85.0651_292.6;95.0857_399.6;121.1026_285.4;153.1275_371.1 4 15 1107 1107_CNP0353732 0.7581608983222587 0.311454841324794 InChI=1S/C18H32O4/c1-6-9-16-14(8-3)12-18(4,22-16)11-13(7-2)15(19)10-17(20)21-5/h6,9,13-16,19H,7-8,10-12H2,1-5H3 796.0;808.0;348.0 2 85.0651:[C]([C])[C][C]([C])[O];95.0857:[C]([C])=[C][C][C][C][C];153.1275:[C]([C])=[C][C]1[C]([C][C])[C][C]([C])O1 312.230059504 CNP0329846 C18H32O4 85.0651:[C5H10O-H]+;95.0857:[C7H12-H]+;153.1275:[C10H17O]+ UHFFFAOYSA BMDDBWUMPTVTHL 58.34321403605652 85.0651_292.6;95.0857_399.6;153.1275_371.1 3 15 1107 1107_CNP0329846 0.7685471282030227 0.3033718610419291 InChI=1S/C18H32O4/c1-5-9-10-14(6-2)12-18(8-4)13-15(7-3)16(21-22-18)11-17(19)20/h9-10,14-16H,5-8,11-13H2,1-4H3,(H,19,20) 842.0;796.0;1256.0;842.0 2 85.0651:[C]([C])C([C])([C])[O];95.0857:[C]([C])[C]([C]=[C][C])[C];121.1026:[C]([C])[C]([C]=[C])[C][C][C][C];153.1275:[C]([C])[C]([C]=[C][C])[C][C]([C][C])[O] 312.230059504 CNP0257255 C18H32O4 85.0651:[C5H9O]+;95.0857:[C7H12-H]+;121.1026:[C9H15-2H]+;153.1275:[C10H17O]+ UHFFFAOYSA YVVXYLLLKHONAG 56.82907141850565 85.0651_292.6;95.0857_399.6;121.1026_285.4;153.1275_371.1 4 15 1107 1107_CNP0257255 0.5416600759042225 0.2952710757693414 InChI=1S/C18H32O4/c1-13(20)22-11-7-15-17(3)9-5-8-16(2,12-19)14(17)6-10-18(15,4)21/h14-15,19,21H,5-12H2,1-4H3 796.0;1492.0;1144.0;796.0 2 85.0651:[C]([C])[C]([C])[C][O];95.0857:[C]([C])[C]([C])[C][C][C];121.1026:[C]1[C][C][C]([C])[C]([C])[C]1[C];153.1275:[C]1[C][C][C]([C])[C]([C])C1([C])[C][O] 312.230059504 CNP0396731 C18H32O4 85.0651:[C5H10O-H]+;95.0857:[C7H12-H]+;121.1026:[C9H14-H]+;153.1275:[C10H18O-H]+ UHFFFAOYSA LMYKUXLTKAEJLC 55.31159348492025 85.0651_292.6;95.0857_399.6;121.1026_285.4;153.1275_371.1 4 15 1107 1107_CNP0396731 0.6191467622248791 0.2703458809955353 InChI=1S/C18H32O4/c19-15-11-7-2-1-4-8-12-16-17(22-16)13-9-5-3-6-10-14-18(20)21/h15-17H,1-14H2,(H,20,21) 348.0;896.0;696.0 2 85.0651:[C]([C])[C][C][C]=O;95.0857:[C]([C][C][C][C])[C][C];153.1275:[C]([C][C][C][C])[C][C][C]1[C]([C])O1 312.23005950399994 CNP0278725 C18H32O4 85.0651:[C5H9O]+;95.0857:[C7H13-2H]+;153.1275:[C10H17O]+ UHFFFAOYSA IFXZTEDNTDVDPL 50.642486504938944 85.0651_292.6;95.0857_399.6;153.1275_371.1 3 15 1107 1107_CNP0278725 0.586185372281321 0.2588488227757755 InChI=1S/C18H32O4/c1-15(19)9-5-4-7-11-16(20)10-6-2-3-8-12-17-13-14-18(21)22-17/h7,11,15-17,19-20H,2-6,8-10,12-14H2,1H3 696.0;708.0;708.0 2 85.0651:[C]([C])=[C][C]([C])[O];95.0857:[C]([C][C]=[C])[C][C][C];153.1275:[C]([C][C]=[C][C]([C][C])[O])[C][C][C] 312.230059504 CNP0106201 C18H32O4 85.0651:[C5H8O]+H+;95.0857:[C7H10]+H+;153.1275:[C10H17O]+ UHFFFAOYSA LLUBGDHCSCOLNX 48.48880244067054 85.0651_292.6;95.0857_399.6;153.1275_371.1 3 15 1107 1107_CNP0106201 0.7873497238223298 0.253246542954273 InChI=1S/C18H32O4/c1-2-3-7-10-14-16(21-14)13-17-15(22-17)11-8-5-4-6-9-12-18(19)20/h14-17H,2-13H2,1H3,(H,19,20) 696.0;896.0;696.0 2 85.0651:[C]([C])[C][C]1[C]O1;95.0857:[C]([C][C][C][C])[C][C];153.1275:[C]([C][C][C][C])[C][C][C]1[C]([C])O1 312.230059504 CNP0024438 C18H32O4 85.0651:[C5H8O]+H+;95.0857:[C7H13-2H]+;153.1275:[C10H17O]+ UHFFFAOYSA LAIUZQCFIABNDP 47.43935652637524 85.0651_292.6;95.0857_399.6;153.1275_371.1 3 15 1107 1107_CNP0024438 0.5794283433380891 0.253246542954273 InChI=1S/C18H32O4/c1-2-3-8-11-16(19)14-15-17(20)12-9-6-4-5-7-10-13-18(21)22/h14-16,19H,2-13H2,1H3,(H,21,22) 696.0;896.0;696.0 2 85.0651:[C]([C])[C][C][C]=O;95.0857:[C]([C][C][C])[C][C][C];153.1275:[C]([C][C][C][C]C([C]=[C])=O)[C][C] 312.230059504 CNP0130823 C18H32O4 85.0651:[C5H8O]+H+;95.0857:[C7H13-2H]+;153.1275:[C10H16O]+H+ UHFFFAOYSA CZGIUGHMJZYXNX 47.43935652637524 85.0651_292.6;95.0857_399.6;153.1275_371.1 3 15 1107 1107_CNP0130823 0.6101623395836842 0.2346829147598526 InChI=1S/C18H32O4/c1-2-3-4-7-10-13-16(19)17(20)14-11-8-5-6-9-12-15-18(21)22/h10-11,13-14,16-17,19-20H,2-9,12,15H2,1H3,(H,21,22) 696.0;796.0;972.0 2 85.0651:[C]([C])[C]=[C][C][O];95.0857:[C]([C][C][C]=[C])[C][C];153.1275:[C]([C])[C][C][C][C]=[C][C][C]([C])[O] 312.230059504 CNP0272510 C18H32O4 85.0651:[C5H8O]+H+;95.0857:[C7H12-H]+;153.1275:[C10H16O]+H+ UHFFFAOYSA GJGSSMGEAZMVTN 43.961928696305336 85.0651_292.6;95.0857_399.6;153.1275_371.1 3 15 1107 1107_CNP0272510 0.6120190003301569 0.2274715543326073 InChI=1S/C18H32O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(19)17(20)18(21)22/h14-15,19-20H,2-13H2,1H3,(H,21,22) 1060.0;796.0;960.0 2 85.0651:[C]([C])[C]=[C][C][O];95.0857:[C]([C])[C][C][C][C]=[C];153.1275:[C]([C])[C][C][C][C][C][C]=[C][C][O] 312.230059504 CNP0075031 C18H32O4 85.0651:[C5H7O+H]+H+;95.0857:[C7H12-H]+;153.1275:[C10H17O]+ UHFFFAOYSA YJNRBSIIJBOEIF 42.61106208877951 85.0651_292.6;95.0857_399.6;153.1275_371.1 3 15 1107 1107_CNP0075031 0.4761377107402582 0.2021894956761076 InChI=1S/C18H32O4/c1-3-4-5-6-7-8-9-10-11-17-13-15(18(20)22-17)12-16(19)14-21-2/h3,15-17,19H,1,4-14H2,2H3 1056.0;1160.0;1256.0 2 85.0651:[C]([C])[C][C][C][O];95.0857:[C]([C])[C][C][C][C][C];153.1275:[C]([C])[C][C][C][C][C][C][C]([C])[O] 312.230059504 CNP0158330 C18H32O4 85.0651:[C5H9O]+;95.0857:[C7H13-2H]+;153.1275:[C10H19O-2H]+ UHFFFAOYSA IYLBDUAAFVBTME 37.87510565543549 85.0651_292.6;95.0857_399.6;153.1275_371.1 3 15 1107 1107_CNP0158330 0.6739801662007989 0.1855747952659552 InChI=1S/C18H32O4/c1-2-3-4-5-6-7-8-11-14-17(22-21)15-12-9-10-13-16-18(19)20/h6-7,11,14,17,21H,2-5,8-10,12-13,15-16H2,1H3,(H,19,20) 808.0;696.0;796.0 2 85.0651:[C]([C])[C][C][C]=O;95.0857:[C]([C])[C]=[C][C][C]=[C];121.1026:[C]([C])[C][C][C]=[C][C][C]=[C] 312.230059504 CNP0205153 C18H32O4 85.0651:[C5H7O+H]+H+;95.0857:[C7H10]+H+;121.1026:[C9H14-H]+ UHFFFAOYSA RGJSGXNKRWWCOQ 34.762760321353475 85.0651_292.6;95.0857_399.6;121.1026_285.4 3 15 1107 1107_CNP0205153 0.499444074289769 0.1845183919186556 InChI=1S/C18H32O4/c1-2-3-4-5-6-7-8-9-10-11-12-17(21)22-18-15(19)13-14-16(18)20/h13-16,18-20H,2-12H2,1H3 708.0;808.0 2 85.0651:[C]([C])[C][C][C]=O;153.1275:[C]([C])[C][C][C][C][C][C][C][C]=O 312.230059504 CNP0188696 C18H32O4 85.0651:[C5H8O]+H+;153.1275:[C10H18O-H]+ UHFFFAOYSA AWNCKJSXTDLUET 34.564869781788445 85.0651_292.6;153.1275_371.1 2 15 1107 1107_CNP0188696 0.6194348753067869 0.1845183919186556 InChI=1S/C18H34O4/c19-17(20)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(21)22/h1-16H2,(H,19,20)(H,21,22)/p-2 708.0;808.0 2 85.0651:[C]([C])[C][C][C]=O;153.1275:[C]([C])[C][C][C][C][C][C][C][C]=O 312.23115666381995 CNP0251205 C18H32O4-2 85.0651:[C5H8O]+H+;153.1275:[C10H18O-H]+ UHFFFAOYSA BNJOQKFENDDGSC 34.564869781788445 85.0651_292.6;153.1275_371.1 2 15 1107 1107_CNP0251205 0.47574874385302646 0.1513827536834524 InChI=1S/C18H32O4/c1-2-3-4-5-6-7-8-9-10-11-14-18(22)16(20)13-12-15(19)17(18)21/h12-13,16-17,20-22H,2-11,14H2,1H3 1044.0;1244.0 2 85.0651:[C]([C])[C][C][C][O];153.1275:[C]([C])[C][C][C][C][C][C][C][C][O] 312.23005950399994 CNP0073463 C18H32O4 85.0651:[C5H9O]+;153.1275:[C10H19O-2H]+ UHFFFAOYSA LGOYOMBWODTOJH 28.357743170576896 85.0651_292.6;153.1275_371.1 2 15 1107 1107_CNP0073463 0.5425253162793512 0.1100008464065721 InChI=1S/C18H32O4/c1-2-3-4-5-6-9-12-16(19)15-17(20)13-10-7-8-11-14-18(21)22/h15,19H,2-14H2,1H3,(H,21,22) 696.0;1172.0 2 85.0651:[C]([C])[C]C(=[C])[O];121.1026:[C]([C])[C][C][C][C][C][C][C] 312.230059504 CNP0333591 C18H32O4 85.0651:[C5H8O]+H+;121.1026:[C9H15-2H]+ UHFFFAOYSA CNVWOSPGSZAQEZ 20.60588590868411 85.0651_292.6;121.1026_285.4 2 15 1107 1107_CNP0333591 0.5211820478403467 0.0416861995124443 InChI=1S/C18H32O4/c1-2-3-4-5-6-7-8-9-10-11-12-15(19)18(22)16(20)13-14-17(18)21/h13-16,19-20,22H,2-12H2,1H3 796.0 2 85.0651:[C]([C])[C][C][C][O] 312.230059504 CNP0138919 C18H32O4 85.0651:[C5H10O-H]+ UHFFFAOYSA BBWLIRJDGKYFLE 7.808858742279187 85.0651_292.6 1 15 1107 1107_CNP0138919 0.47446936756352776 1.0 InChI=1S/C22H32O8/c1-12(2)6-15(24)9-26-17-10-27-21(30-19(25)7-13(3)4)20-16(17)8-18(29-14(5)23)22(20)11-28-22/h10,12-13,16,18,20-21H,6-9,11H2,1-5H3 708.0;808.0;360.0;460.0;360.0;360.0;460.0;448.0;460.0 2 281.1356:[C]([C])([C])[C]C(=O)O[C]1[C]2[C]([C][C]C32[C]O3)C(=[C]O1)O[C];282.1396:[C]([C])([C])[C]C(=O)O[C]1[C]2[C]([C][C]C32[C]O3)C(=[C]O1)O[C];309.1322:[C]([C])([C])[C]C(=O)O[C]1[C]2[C]([C][C](C32[C]O3)OC([C])=O)[C]=[C]O1;327.1385:[C]([C])([C])[C]C(=O)O[C]1[C]2[C]([C][C](C32[C]O3)OC([C])=O)C(=[C]O1)[O];365.1936:[C]([C])([C])[C]C([C]OC1=[C]O[C]([C]2[C]1[C][C]C32[C]O3)OC([C][C]([C])[C])=O)=O;366.1955:[C]([C])([C])[C]C([C]OC1=[C]O[C]([C]2[C]1[C][C]C32[C]O3)OC([C][C]([C])[C])=O)=O;367.2003:[C]([C])([C])[C]C([C]OC1=[C]O[C]([C]2[C]1[C][C]C32[C]O3)OC([C][C]([C])[C])=O)=O;369.1521:[C]([C])([C])[C]C(=O)O[C]1[C]2[C]([C][C](C32[C]O3)OC([C])=O)C(=[C]O1)O[C][C]=O;383.2048:[C]([C])([C])[C]C([C]OC1=[C]O[C]([C]2[C]1[C][C](C32[C]O3)[O])OC([C][C]([C])[C])=O)=O 424.209717984 CNP0293056 C22H32O8 281.1356:[C15H20O5]+H+;282.1396:[C15H20O5+H]+H+;309.1322:[C16H21O6]+;327.1385:[C16H21O7+H]+H+;365.1936:[C20H29O6]+;366.1955:[C20H29O6]+H+;367.2003:[C20H29O6+H]+H+;369.1521:[C18H23O8+H]+H+;383.2048:[C20H29O7+H]+H+ UHFFFAOYSA PVKOJQHHDYMUEI 424.24831221122776 281.1356_133.2;282.1396_27.1;309.1322_32.5;327.1385_26.2;365.1936_999.0;366.1955_170.7;367.2003_41.6;369.1521_74.9;383.2048_29.1 9 11 1149 1149_CNP0293056 0.9425724430019204 0.9894195973132998 InChI=1S/C22H32O8/c1-12(2)6-18(24)26-9-15-10-27-21(30-19(25)7-13(3)4)20-16(15)8-17(29-14(5)23)22(20)11-28-22/h10,12-13,16-17,20-21H,6-9,11H2,1-5H3 720.0;820.0;348.0;908.0;360.0;360.0;460.0;448.0;460.0 2 281.1356:[C]([C])([C])[C]C(=O)O[C]1[C]2[C]([C][C](C32[C]O3)[O])C([C])=[C]O1;282.1396:[C]([C])([C])[C]C(=O)O[C]1[C]2[C]([C][C](C32[C]O3)[O])C([C])=[C]O1;309.1322:[C]([C])([C])[C]C(=O)O[C]1[C]2[C]([C][C](C32[C]O3)OC([C])=O)[C]=[C]O1;327.1385:[C]([C])[C]C(=O)O[C]C1=[C]O[C]([C]2[C]1[C][C](C32[C]O3)OC([C])=O)[O];365.1936:[C]([C])([C])[C]C(=O)O[C]C1=[C]O[C]([C]2[C]1[C][C]C32[C]O3)OC([C][C]([C])[C])=O;366.1955:[C]([C])([C])[C]C(=O)O[C]C1=[C]O[C]([C]2[C]1[C][C]C32[C]O3)OC([C][C]([C])[C])=O;367.2003:[C]([C])([C])[C]C(=O)O[C]C1=[C]O[C]([C]2[C]1[C][C]C32[C]O3)OC([C][C]([C])[C])=O;369.1521:[C]([C])([C])[C]C(=O)O[C]1[C]2[C]([C][C](C32[C]O3)OC([C])=O)C([C]O[C]=O)=[C]O1;383.2048:[C]([C])([C])[C]C(=O)O[C]C1=[C]O[C]([C]2[C]1[C][C](C32[C]O3)[O])OC([C][C]([C])[C])=O 424.209717984 CNP0163971 C22H32O8 281.1356:[C15H20O5]+H+;282.1396:[C15H20O5+H]+H+;309.1322:[C16H21O6]+;327.1385:[C16H20O7+2H]+H+;365.1936:[C20H29O6]+;366.1955:[C20H29O6]+H+;367.2003:[C20H29O6+H]+H+;369.1521:[C18H23O8+H]+H+;383.2048:[C20H29O7+H]+H+ UHFFFAOYSA PHHROXLDZHUIGO 419.75959422888 281.1356_133.2;282.1396_27.1;309.1322_32.5;327.1385_26.2;365.1936_999.0;366.1955_170.7;367.2003_41.6;369.1521_74.9;383.2048_29.1 9 11 1149 1149_CNP0163971 0.9431554457287887 0.9893303478045372 InChI=1S/C22H32O8/c1-6-14(4)22(27)30-20-17(28-15(5)23)11-16(21(25)26)12-18(20)29-19(24)10-8-7-9-13(2)3/h6,12-13,17-18,20H,7-11H2,1-5H3,(H,25,26) 820.0;720.0;708.0;708.0;360.0;360.0;460.0;348.0;460.0 2 281.1356:[C]([C][C][C]([C])[C])[C]C(=O)O[C]1[C]=C([C][C]([C]1)[O])C(=O)[O];282.1396:[C]([C][C][C]([C])[C])[C]C(=O)O[C]1[C]=C([C][C]([C]1)[O])C(=O)[O];309.1322:[C]([C])=C([C])C(=O)O[C]1[C][C]C(=[C][C]1OC([C][C][C])=O)C(=O)[O];327.1385:[C]([C][C][C][C])[C]C(=O)O[C]1[C]=C([C][C]([C]1[O])OC([C])=O)C(=O)[O];365.1936:[C]([C])=C([C])C(=O)O[C]1[C][C]C(=[C][C]1OC([C][C][C][C][C]([C])[C])=O)C(=O)[O];366.1955:[C]([C])=C([C])C(=O)O[C]1[C][C]C(=[C][C]1OC([C][C][C][C][C]([C])[C])=O)C(=O)[O];367.2003:[C]([C])=C([C])C(=O)O[C]1[C][C]C(=[C][C]1OC([C][C][C][C][C]([C])[C])=O)C(=O)[O];369.1521:[C]([C][C][C]([C])[C])[C]C(=O)O[C]1[C]=C([C][C]([C]1O[C]=O)OC([C])=O)C(=O)[O];383.2048:[C]([C])=C([C])C(=O)O[C]1[C]([C]C(=[C][C]1OC([C][C][C][C][C]([C])[C])=O)C(=O)[O])[O] 424.209717984 CNP0225437 C22H32O8 281.1356:[C15H22O5-H]+;282.1396:[C15H22O5]+;309.1322:[C16H20O6]+H+;327.1385:[C16H22O7]+H+;365.1936:[C20H29O6]+;366.1955:[C20H29O6]+H+;367.2003:[C20H29O6+H]+H+;369.1521:[C18H25O8]+;383.2048:[C20H29O7+H]+H+ UHFFFAOYSA RDYSWCHNPYLMIQ 419.7217302754218 281.1356_133.2;282.1396_27.1;309.1322_32.5;327.1385_26.2;365.1936_999.0;366.1955_170.7;367.2003_41.6;369.1521_74.9;383.2048_29.1 9 11 1149 1149_CNP0225437 0.9863260189246672 0.9873731158680544 InChI=1S/C22H32O8/c1-7-11(2)18(25)30-22(6)15-13(28-12(3)23)10-20(4)14(24)8-9-21(5,27)17(20)16(15)29-19(22)26/h7,13-17,24,27H,8-10H2,1-6H3 820.0;720.0;808.0;708.0;360.0;360.0;460.0;348.0;460.0 2 281.1356:[C]1[C][C](C2([C])[C][C]([C]3[C]([C]2C1([C])[O])OC([C]3[C])=O)[O])[O];282.1396:[C]1[C][C](C2([C])[C][C]([C]3[C]([C]2C1([C])[O])OC([C]3[C])=O)[O])[O];309.1322:[C]1[C][C](C2([C])[C][C]([C]3[C]([C]2C1([C])[O])OC([C]3[C])=O)O[C]=O)[O];327.1385:[C]1[C][C](C2([C])[C][C]([C]3[C]([C]2C1([C])[O])OC(C3([C])[O])=O)O[C]=O)[O];365.1936:[C]([C])=C([C])C(=O)OC1([C])[C]2[C][C]C3([C])[C]([C][C]C([C])([C]3[C]2OC1=O)[O])[O];366.1955:[C]([C])=C([C])C(=O)OC1([C])[C]2[C][C]C3([C])[C]([C][C]C([C])([C]3[C]2OC1=O)[O])[O];367.2003:[C]([C])=C([C])C(=O)OC1([C])[C]2[C][C]C3([C])[C]([C][C]C([C])([C]3[C]2OC1=O)[O])[O];369.1521:[C]1[C][C](C2([C])[C][C]([C]3[C]([C]2C1([C])[O])OC(C3([C])O[C]=O)=O)OC([C])=O)[O];383.2048:[C]([C])=C([C])C(=O)OC1([C])[C]2[C]([C]C3([C])[C]([C][C]C([C])([C]3[C]2OC1=O)[O])[O])[O] 424.209717984 CNP0118847 C22H32O8 281.1356:[C15H22O5-H]+;282.1396:[C15H22O5]+;309.1322:[C16H22O6-H]+;327.1385:[C16H22O7]+H+;365.1936:[C20H29O6]+;366.1955:[C20H29O6]+H+;367.2003:[C20H29O6+H]+H+;369.1521:[C18H25O8]+;383.2048:[C20H29O7+H]+H+ UHFFFAOYSA UICBIINJYIMSMA 418.8913779297632 281.1356_133.2;282.1396_27.1;309.1322_32.5;327.1385_26.2;365.1936_999.0;366.1955_170.7;367.2003_41.6;369.1521_74.9;383.2048_29.1 9 11 1149 1149_CNP0118847 0.958669759457287 0.9784456474962292 InChI=1S/C22H32O8/c1-11(2)6-16(24)29-14-8-21(9-27-13(4)23)15(7-12(14)3)30-19-17(25)18(26)20(21,5)22(19)10-28-22/h7,11,14-15,17-19,25-26H,6,8-10H2,1-5H3 720.0;708.0;696.0;908.0;360.0;360.0;460.0;448.0;460.0 2 281.1356:C1([C])=[C][C]2C([C][C]1[O])([C])C3([C])[C]([C]([C](C43[C]O4)O2)[O])[O];282.1396:[C]([C])([C])[C]C(=O)O[C]1[C][C]([C]OC([C])=O)[C]([C]=C1[C])[O];309.1322:C1([C])=[C][C]2[C]([C][C]1OC([C])=O)C3([C])[C]([C]([C](C43[C]O4)O2)[O])[O];327.1385:[C]1=[C][C]2C([C][C]1[O])([C]OC([C])=O)C3([C])[C]([C]([C](C43[C]O4)O2)[O])[O];365.1936:[C]([C])([C])[C]C(=O)O[C]1[C]C2([C])[C]([C]=C1[C])O[C]3[C]([C](C2([C])C43[C]O4)[O])[O];366.1955:[C]([C])([C])[C]C(=O)O[C]1[C]C2([C])[C]([C]=C1[C])O[C]3[C]([C](C2([C])C43[C]O4)[O])[O];367.2003:[C]([C])([C])[C]C(=O)O[C]1[C]C2([C])[C]([C]=C1[C])O[C]3[C]([C](C2([C])C43[C]O4)[O])[O];369.1521:C1([C])=[C][C]2C([C][C]1O[C]=O)([C]OC([C])=O)C3([C])[C]([C]([C](C43[C]O4)O2)[O])[O];383.2048:[C]([C])([C])[C]C(=O)O[C]1[C]C2([C][O])[C]([C]=C1[C])O[C]3[C]([C](C2([C])C43[C]O4)[O])[O] 424.209717984 CNP0112706 C22H32O8 281.1356:[C15H20O5]+H+;282.1396:[C15H22O5]+;309.1322:[C16H20O6]+H+;327.1385:[C16H20O7+2H]+H+;365.1936:[C20H29O6]+;366.1955:[C20H29O6]+H+;367.2003:[C20H29O6+H]+H+;369.1521:[C18H23O8+H]+H+;383.2048:[C20H29O7+H]+H+ UHFFFAOYSA PNKLMTPXERFKEN 415.1039145406972 281.1356_133.2;282.1396_27.1;309.1322_32.5;327.1385_26.2;365.1936_999.0;366.1955_170.7;367.2003_41.6;369.1521_74.9;383.2048_29.1 9 11 1149 1149_CNP0112706 0.9795541300877904 0.9767992842640202 InChI=1S/C22H32O8/c1-12(2)6-18(24)29-17-8-16-15(9-26-14(5)23)10-27-21(20(16)22(17)11-28-22)30-19(25)7-13(3)4/h10,12-13,16-17,20-21H,6-9,11H2,1-5H3 720.0;820.0;696.0;908.0;360.0;360.0;460.0;448.0;460.0 2 281.1356:[C]([C])([C])[C]C(=O)O[C]1[C]2[C]([C][C](C32[C]O3)[O])C([C])=[C]O1;282.1396:[C]([C])([C])[C]C(=O)O[C]1[C]2[C]([C][C](C32[C]O3)[O])C([C])=[C]O1;309.1322:[C]([C])([C])[C]C(=O)O[C]1[C]2[C]([C][C](C32[C]O3)OC([C])=O)[C]=[C]O1;327.1385:[C]([C])[C]C(=O)O[C]1[C][C]2C([C]OC([C])=O)=[C]O[C]([C]2C31[C]O3)[O];365.1936:[C]([C])([C])[C]C(=O)O[C]1[C][C]2C([C])=[C]O[C]([C]2C31[C]O3)OC([C][C]([C])[C])=O;366.1955:[C]([C])([C])[C]C(=O)O[C]1[C][C]2C([C])=[C]O[C]([C]2C31[C]O3)OC([C][C]([C])[C])=O;367.2003:[C]([C])([C])[C]C(=O)O[C]1[C][C]2C([C])=[C]O[C]([C]2C31[C]O3)OC([C][C]([C])[C])=O;369.1521:[C]([C])([C])[C]C(=O)O[C]1[C]2[C]([C][C](C32[C]O3)O[C]=O)C([C]OC([C])=O)=[C]O1;383.2048:[C]([C])([C])[C]C(=O)O[C]1[C][C]2C([C][O])=[C]O[C]([C]2C31[C]O3)OC([C][C]([C])[C])=O 424.209717984 CNP0135028 C22H32O8 281.1356:[C15H20O5]+H+;282.1396:[C15H20O5+H]+H+;309.1322:[C16H20O6]+H+;327.1385:[C16H20O7+2H]+H+;365.1936:[C20H29O6]+;366.1955:[C20H29O6]+H+;367.2003:[C20H29O6+H]+H+;369.1521:[C18H23O8+H]+H+;383.2048:[C20H29O7+H]+H+ UHFFFAOYSA KQEOKUJOWVGWDX 414.40544771814587 281.1356_133.2;282.1396_27.1;309.1322_32.5;327.1385_26.2;365.1936_999.0;366.1955_170.7;367.2003_41.6;369.1521_74.9;383.2048_29.1 9 11 1149 1149_CNP0135028 0.9353175478978751 0.9765370466269344 InChI=1S/C22H32O8/c1-9(2)7-15(24)29-13-8-14(28-12(5)23)22(6)17(13)11(4)18(25)19-16(20(22)26)10(3)21(27)30-19/h9,11,13-14,16-20,25-26H,3,7-8H2,1-2,4-6H3 720.0;820.0;708.0;908.0;360.0;360.0;460.0;448.0;460.0 2 281.1356:C1(=[C])[C]2[C]([C]([C]([C])[C]3[C][C][C](C3([C])[C]2[O])[O])[O])OC1=O;282.1396:C1(=[C])[C]2[C]([C]([C]([C])[C]3[C][C][C](C3([C])[C]2[O])[O])[O])OC1=O;309.1322:C1(=[C])[C]2[C]([C]([C][C]3[C][C][C](C3([C])[C]2[O])OC([C])=O)[O])OC1=O;327.1385:C1(=[C])[C]2[C]([C]([C][C]3[C]([C][C](C3([C])[C]2[O])OC([C])=O)[O])[O])OC1=O;365.1936:[C]([C])([C])[C]C(=O)O[C]1[C][C]C2([C])[C]1[C]([C])[C]([C]3[C](C(=[C])C(=O)O3)[C]2[O])[O];366.1955:[C]([C])([C])[C]C(=O)O[C]1[C][C]C2([C])[C]1[C]([C])[C]([C]3[C](C(=[C])C(=O)O3)[C]2[O])[O];367.2003:[C]([C])([C])[C]C(=O)O[C]1[C][C]C2([C])[C]1[C]([C])[C]([C]3[C](C(=[C])C(=O)O3)[C]2[O])[O];369.1521:C1(=[C])[C]2[C]([C]([C]([C])[C]3[C]([C][C](C3([C])[C]2[O])OC([C])=O)O[C]=O)[O])OC1=O;383.2048:[C]([C])([C])[C]C(=O)O[C]1[C][C](C2([C])[C]1[C]([C])[C]([C]3[C](C(=[C])C(=O)O3)[C]2[O])[O])[O] 424.209717984 CNP0150288 C22H32O8 281.1356:[C15H20O5]+H+;282.1396:[C15H20O5+H]+H+;309.1322:[C16H20O6]+H+;327.1385:[C16H20O7+2H]+H+;365.1936:[C20H29O6]+;366.1955:[C20H29O6]+H+;367.2003:[C20H29O6+H]+H+;369.1521:[C18H23O8+H]+H+;383.2048:[C20H29O7+H]+H+ UHFFFAOYSA JZZXHIGYDDCVDC 414.294193843214 281.1356_133.2;282.1396_27.1;309.1322_32.5;327.1385_26.2;365.1936_999.0;366.1955_170.7;367.2003_41.6;369.1521_74.9;383.2048_29.1 9 11 1149 1149_CNP0150288 0.9768894590026715 0.9765370466269344 InChI=1S/C22H32O8/c1-7-11(2)18(24)29-17-16-12(3)19(25)30-22(16,27)10-21(26)9-8-15(28-14(5)23)13(4)20(17,21)6/h11,13,15,17,26-27H,7-10H2,1-6H3 720.0;820.0;708.0;908.0;360.0;360.0;460.0;448.0;460.0 2 281.1356:[C]1[C][C]([C]([C])C2([C])[C]C3=C([C])C(=O)OC3([C]C12[O])[O])[O];282.1396:[C]1[C][C]([C]([C])C2([C])[C]C3=C([C])C(=O)OC3([C]C12[O])[O])[O];309.1322:[C]1[C][C]([C]([C])C2([C])[C]C3=[C]C(=O)OC3([C]C12[O])[O])OC([C])=O;327.1385:[C]1[C][C]([C]([C])C2([C])[C](C3=[C]C(=O)OC3([C]C12[O])[O])[O])OC([C])=O;365.1936:[C]([C])[C]([C])C(=O)O[C]1C2=C([C])C(=O)OC2([C]C3([C][C][C][C]([C])C13[C])[O])[O];366.1955:[C]([C])[C]([C])C(=O)O[C]1C2=C([C])C(=O)OC2([C]C3([C][C][C][C]([C])C13[C])[O])[O];367.2003:[C]([C])[C]([C])C(=O)O[C]1C2=C([C])C(=O)OC2([C]C3([C][C][C][C]([C])C13[C])[O])[O];369.1521:[C]1[C][C]([C]([C])C2([C])[C](C3=C([C])C(=O)OC3([C]C12[O])[O])O[C]=O)OC([C])=O;383.2048:[C]([C])[C]([C])C(=O)O[C]1C2=C([C])C(=O)OC2([C]C3([C][C][C]([C]([C])C13[C])[O])[O])[O] 424.2097179839999 CNP0228144 C22H32O8 281.1356:[C15H20O5]+H+;282.1396:[C15H20O5+H]+H+;309.1322:[C16H20O6]+H+;327.1385:[C16H20O7+2H]+H+;365.1936:[C20H29O6]+;366.1955:[C20H29O6]+H+;367.2003:[C20H29O6+H]+H+;369.1521:[C18H23O8+H]+H+;383.2048:[C20H29O7+H]+H+ UHFFFAOYSA PYWWYMODOVTHRW 414.294193843214 281.1356_133.2;282.1396_27.1;309.1322_32.5;327.1385_26.2;365.1936_999.0;366.1955_170.7;367.2003_41.6;369.1521_74.9;383.2048_29.1 9 11 1149 1149_CNP0228144 1.0 0.9765370466269344 InChI=1S/C22H32O8/c1-7-9(2)20(26)29-13-8-14(24)22(6)16(13)11(4)17(25)18-15(10(3)21(27)30-18)19(22)28-12(5)23/h9,11,13-19,24-25H,3,7-8H2,1-2,4-6H3 720.0;820.0;708.0;908.0;360.0;360.0;460.0;448.0;460.0 2 281.1356:C1(=[C])[C]2[C]([C]([C]([C])[C]3[C][C][C](C3([C])[C]2[O])[O])[O])OC1=O;282.1396:C1(=[C])[C]2[C]([C]([C]([C])[C]3[C][C][C](C3([C])[C]2[O])[O])[O])OC1=O;309.1322:C1(=[C])[C]2[C]([C]([C][C]3[C][C][C](C3([C])[C]2OC([C])=O)[O])[O])OC1=O;327.1385:C1(=[C])[C]2[C]([C]([C][C]3[C]([C][C](C3([C])[C]2OC([C])=O)[O])[O])[O])OC1=O;365.1936:[C]([C])[C]([C])C(=O)O[C]1[C][C](C2([C])[C]1[C]([C])[C]([C]3[C](C(=[C])C(=O)O3)[C]2)[O])[O];366.1955:[C]([C])[C]([C])C(=O)O[C]1[C][C](C2([C])[C]1[C]([C])[C]([C]3[C](C(=[C])C(=O)O3)[C]2)[O])[O];367.2003:[C]([C])[C]([C])C(=O)O[C]1[C][C](C2([C])[C]1[C]([C])[C]([C]3[C](C(=[C])C(=O)O3)[C]2)[O])[O];369.1521:C1(=[C])[C]2[C]([C]([C]([C])[C]3[C]([C][C](C3([C])[C]2OC([C])=O)[O])O[C]=O)[O])OC1=O;383.2048:[C]([C])[C]([C])C(=O)O[C]1[C][C](C2([C])[C]1[C]([C])[C]([C]3[C](C(=[C])C(=O)O3)[C]2[O])[O])[O] 424.209717984 CNP0253248 C22H32O8 281.1356:[C15H20O5]+H+;282.1396:[C15H20O5+H]+H+;309.1322:[C16H20O6]+H+;327.1385:[C16H20O7+2H]+H+;365.1936:[C20H29O6]+;366.1955:[C20H29O6]+H+;367.2003:[C20H29O6+H]+H+;369.1521:[C18H23O8+H]+H+;383.2048:[C20H29O7+H]+H+ UHFFFAOYSA MFFGHSQBNUURJR 414.294193843214 281.1356_133.2;282.1396_27.1;309.1322_32.5;327.1385_26.2;365.1936_999.0;366.1955_170.7;367.2003_41.6;369.1521_74.9;383.2048_29.1 9 11 1149 1149_CNP0253248 0.9732686792237075 0.9765370466269344 InChI=1S/C22H32O8/c1-9(2)7-15(25)29-13-8-14(24)22(6)17(13)11(4)18(26)19-16(10(3)21(27)30-19)20(22)28-12(5)23/h9,11,13-14,16-20,24,26H,3,7-8H2,1-2,4-6H3 720.0;820.0;708.0;908.0;360.0;360.0;460.0;448.0;460.0 2 281.1356:C1(=[C])[C]2[C]([C]([C]([C])[C]3[C][C][C](C3([C])[C]2[O])[O])[O])OC1=O;282.1396:C1(=[C])[C]2[C]([C]([C]([C])[C]3[C][C][C](C3([C])[C]2[O])[O])[O])OC1=O;309.1322:C1(=[C])[C]2[C]([C]([C][C]3[C][C][C](C3([C])[C]2OC([C])=O)[O])[O])OC1=O;327.1385:C1(=[C])[C]2[C]([C]([C][C]3[C]([C][C](C3([C])[C]2OC([C])=O)[O])[O])[O])OC1=O;365.1936:[C]([C])([C])[C]C(=O)O[C]1[C][C](C2([C])[C]1[C]([C])[C]([C]3[C](C(=[C])C(=O)O3)[C]2)[O])[O];366.1955:[C]([C])([C])[C]C(=O)O[C]1[C][C](C2([C])[C]1[C]([C])[C]([C]3[C](C(=[C])C(=O)O3)[C]2)[O])[O];367.2003:[C]([C])([C])[C]C(=O)O[C]1[C][C](C2([C])[C]1[C]([C])[C]([C]3[C](C(=[C])C(=O)O3)[C]2)[O])[O];369.1521:C1(=[C])[C]2[C]([C]([C]([C])[C]3[C]([C][C](C3([C])[C]2OC([C])=O)[O])O[C]=O)[O])OC1=O;383.2048:[C]([C])([C])[C]C(=O)O[C]1[C][C](C2([C])[C]1[C]([C])[C]([C]3[C](C(=[C])C(=O)O3)[C]2[O])[O])[O] 424.209717984 CNP0260700 C22H32O8 281.1356:[C15H20O5]+H+;282.1396:[C15H20O5+H]+H+;309.1322:[C16H20O6]+H+;327.1385:[C16H20O7+2H]+H+;365.1936:[C20H29O6]+;366.1955:[C20H29O6]+H+;367.2003:[C20H29O6+H]+H+;369.1521:[C18H23O8+H]+H+;383.2048:[C20H29O7+H]+H+ UHFFFAOYSA AMXZJSUHONLORI 414.294193843214 281.1356_133.2;282.1396_27.1;309.1322_32.5;327.1385_26.2;365.1936_999.0;366.1955_170.7;367.2003_41.6;369.1521_74.9;383.2048_29.1 9 11 1149 1149_CNP0260700 0.9732686792237075 0.9765370466269344 InChI=1S/C22H32O8/c1-7-9(2)20(26)29-13-8-14(28-12(5)23)22(6)16(13)11(4)17(24)18-15(19(22)25)10(3)21(27)30-18/h9,11,13-19,24-25H,3,7-8H2,1-2,4-6H3 720.0;820.0;708.0;908.0;360.0;360.0;460.0;448.0;460.0 2 281.1356:C1(=[C])[C]2[C]([C]([C]([C])[C]3[C][C][C](C3([C])[C]2[O])[O])[O])OC1=O;282.1396:C1(=[C])[C]2[C]([C]([C]([C])[C]3[C][C][C](C3([C])[C]2[O])[O])[O])OC1=O;309.1322:C1(=[C])[C]2[C]([C]([C][C]3[C][C][C](C3([C])[C]2[O])OC([C])=O)[O])OC1=O;327.1385:C1(=[C])[C]2[C]([C]([C][C]3[C]([C][C](C3([C])[C]2[O])OC([C])=O)[O])[O])OC1=O;365.1936:[C]([C])[C]([C])C(=O)O[C]1[C][C]C2([C])[C]1[C]([C])[C]([C]3[C](C(=[C])C(=O)O3)[C]2[O])[O];366.1955:[C]([C])[C]([C])C(=O)O[C]1[C][C]C2([C])[C]1[C]([C])[C]([C]3[C](C(=[C])C(=O)O3)[C]2[O])[O];367.2003:[C]([C])[C]([C])C(=O)O[C]1[C][C]C2([C])[C]1[C]([C])[C]([C]3[C](C(=[C])C(=O)O3)[C]2[O])[O];369.1521:C1(=[C])[C]2[C]([C]([C]([C])[C]3[C]([C][C](C3([C])[C]2[O])OC([C])=O)O[C]=O)[O])OC1=O;383.2048:[C]([C])[C]([C])C(=O)O[C]1[C][C](C2([C])[C]1[C]([C])[C]([C]3[C](C(=[C])C(=O)O3)[C]2[O])[O])[O] 424.209717984 CNP0266522 C22H32O8 281.1356:[C15H20O5]+H+;282.1396:[C15H20O5+H]+H+;309.1322:[C16H20O6]+H+;327.1385:[C16H20O7+2H]+H+;365.1936:[C20H29O6]+;366.1955:[C20H29O6]+H+;367.2003:[C20H29O6+H]+H+;369.1521:[C18H23O8+H]+H+;383.2048:[C20H29O7+H]+H+ UHFFFAOYSA WZXOOHRYBWQIBX 414.294193843214 281.1356_133.2;282.1396_27.1;309.1322_32.5;327.1385_26.2;365.1936_999.0;366.1955_170.7;367.2003_41.6;369.1521_74.9;383.2048_29.1 9 11 1149 1149_CNP0266522 0.9768894590026715 0.957642096644704 InChI=1S/C21H32N2O5S/c1-19(2,3)17(28)23-18-22-16-11(8-15(26)27)20(4)7-6-14(25)21(5,10-24)13(20)9-12(16)29-18/h11,13-14,24-25H,6-10H2,1-5H3,(H,26,27)(H,22,23,28) 1734.0;753.0;853.0;696.0;1509.0;348.0;348.0;448.0;448.0;1592.0 2 84.9592:N(=[C][O])[c]s;281.1356:[C]1[C][C](C([C])([C][O])[C]2[C]c3c([C]([C])C12[C])n[c]s3)[O];282.1396:[C]1[C][C](C([C])([C][O])[C]2[C]c3c([C]([C])C12[C])n[c]s3)[O];309.1322:[C]1([C]C(=O)[O])c2c([C][C][C]1[C])sc(n2)N=C(C([C])([C])[C])[O];327.1385:[C]1([C]C(=O)[O])c2c([C][C](C1([C])[C])C([C])([C][O])[C][O])sc(n2)[N];365.1936:[C]1[C][C](C([C])([C][O])[C]2[C]c3c([C]C12[C])nc(N=C(C([C])([C])[C])[O])s3)[O];366.1955:[C]1[C][C](C([C])([C][O])[C]2[C]c3c([C]C12[C])nc(N=C(C([C])([C])[C])[O])s3)[O];367.2003:[C]1[C][C](C([C])([C][O])[C]2[C]c3c([C]C12[C])nc(N=C(C([C])([C])[C])[O])s3)[O];369.1521:[C]1[C][C](C([C])([C][O])[C]2[C]c3c([C]([C]C(=O)[O])C12[C])nc(N=[C][O])s3)[O];383.2048:[C]([C])C([C])([C]([C]C(=O)[O])c1[c]sc(n1)N=C(C([C])([C])[C])[O])[C][C]([C])[C][O] 424.203193124 CNP0261925 C21H32N2O5S 84.9592:[C2HNOS-2H]+;281.1356:[C15H21NO2S+H]+H+;282.1396:[C15H21NO2S+2H]+H+;309.1322:[C15H20N2O3S]+H+;327.1385:[C15H20N2O4S+2H]+H+;365.1936:[C19H29N2O3S]+;366.1955:[C19H29N2O3S]+H+;367.2003:[C19H29N2O3S+H]+H+;369.1521:[C17H23N2O5S+H]+H+;383.2048:[C19H28N2O4S+2H]+H+ UHFFFAOYSA SQVCLAPSXZMDAM 406.2780432039371 84.9592_41.6;281.1356_133.2;282.1396_27.1;309.1322_32.5;327.1385_26.2;365.1936_999.0;366.1955_170.7;367.2003_41.6;369.1521_74.9;383.2048_29.1 10 11 1149 1149_CNP0261925 0.891947622464889 0.9523214681016084 InChI=1S/C22H32O8/c1-12(2)19(24)29-17-8-9-21(6)11-18(28-15(5)23)16(13(3)20(25)27-7)10-22(21,30-26)14(17)4/h12,16-18,26H,3-4,8-11H2,1-2,5-7H3 842.0;942.0;796.0;1056.0;348.0;348.0;448.0;896.0;460.0 2 281.1356:[C]([C])C1([C])[C][C]([C]([C][C]1[O])C(=[C])C(=O)O[C])OC([C])=O;282.1396:[C]([C])C1([C])[C][C]([C]([C][C]1[O])C(=[C])C(=O)O[C])OC([C])=O;309.1322:C(=[C])([C]1[C]C([C]=[C])(C([C])([C])[C][C]1OC([C])=O)O[O])C(=O)O[C];327.1385:[C]([C][C][O])C1([C])[C][C]([C]([C][C]1O[O])C(=[C])C(=O)O[C])OC([C])=O;365.1936:[C]1[C][C](C(=[C])C2([C][C]([C]=[C])[C]([C]C12[C])OC([C])=O)O[O])OC([C]([C])[C])=O;366.1955:[C]1[C][C](C(=[C])C2([C][C]([C]=[C])[C]([C]C12[C])OC([C])=O)O[O])OC([C]([C])[C])=O;367.2003:[C]1[C][C](C(=[C])C2([C][C]([C]=[C])[C]([C]C12[C])OC([C])=O)O[O])OC([C]([C])[C])=O;369.1521:[C]1[C][C](C(=[C])C2([C][C](C(=[C])C(=O)O[C])[C]([C]C12[C])O[C]=O)O[O])O[C]=O;383.2048:[C]1[C][C](C(=[C])C2([C][C](C(=[C])C(=O)O[C])[C]([C]C12[C])[O])O[O])OC([C]([C])[C])=O 424.209717984 CNP0244758 C22H32O8 281.1356:[C15H20O5]+H+;282.1396:[C15H20O5+H]+H+;309.1322:[C16H22O6-H]+;327.1385:[C16H23O7]+;365.1936:[C20H29O6]+;366.1955:[C20H29O6]+H+;367.2003:[C20H29O6+H]+H+;369.1521:[C18H22O8+2H]+H+;383.2048:[C20H29O7+H]+H+ UHFFFAOYSA XCXSKXOQGGFKAL 404.0207755246259 281.1356_133.2;282.1396_27.1;309.1322_32.5;327.1385_26.2;365.1936_999.0;366.1955_170.7;367.2003_41.6;369.1521_74.9;383.2048_29.1 9 11 1149 1149_CNP0244758 0.9505877912920182 0.9406484335951232 InChI=1S/C22H32O8/c1-12-21(6,28-12)18(25)27-17-8-9-20(5)11-15(24)14(19(3,4)30-26)10-16(20)22(17,7)29-13(2)23/h10,12,16-17,26H,8-9,11H2,1-7H3 796.0;696.0;808.0;1144.0;360.0;360.0;460.0;1044.0;460.0 2 281.1356:C([C])(=O)O[C]([C])[C]1[C]=C(C([C]C1([C])[C])=O)C([C])([C])O[O];282.1396:C([C])(=O)O[C]([C])[C]1[C]=C(C([C]C1([C])[C])=O)C([C])([C])O[O];309.1322:[C]1[C][C](C([C])([C]2[C]=C(C([C]C12[C])=O)C([C])([C])O[O])O[C]=O)[O];327.1385:C([C])(=O)OC([C])([C]1[C]=C(C([C][C]1[C])=O)C([C])([C])O[O])[C]O[C]=O;365.1936:[C]1[C][C]([C]([C])[C]2[C]=C(C([C]C12[C])=O)C([C])([C])O[O])OC(C3([C])[C]([C])O3)=O;366.1955:[C]1[C][C]([C]([C])[C]2[C]=C(C([C]C12[C])=O)C([C])([C])O[O])OC(C3([C])[C]([C])O3)=O;367.2003:[C]1[C][C]([C]([C])[C]2[C]=C(C([C]C12[C])=O)C([C])([C])O[O])OC(C3([C])[C]([C])O3)=O;369.1521:[C]1([C])C([C])(C(=O)O[C]([C])C([C])([C][C]=C([C]=O)C([C])([C])O[O])OC([C])=O)O1;383.2048:[C]1[C][C](C([C])([C]2[C]=C(C([C]C12[C])=O)C([C])([C])O[O])[O])OC(C3([C])[C]([C])O3)=O 424.209717984 CNP0270248 C22H32O8 281.1356:[C15H22O5-H]+;282.1396:[C15H22O5]+;309.1322:[C16H22O6-H]+;327.1385:[C16H21O7+H]+H+;365.1936:[C20H29O6]+;366.1955:[C20H29O6]+H+;367.2003:[C20H29O6+H]+H+;369.1521:[C18H25O8]+;383.2048:[C20H29O7+H]+H+ UHFFFAOYSA UHZJQAALVOEDBZ 399.0685103368662 281.1356_133.2;282.1396_27.1;309.1322_32.5;327.1385_26.2;365.1936_999.0;366.1955_170.7;367.2003_41.6;369.1521_74.9;383.2048_29.1 9 11 1149 1149_CNP0270248 0.9671766783046872 0.9375651470392844 InChI=1S/C22H32O8/c1-10-4-16(27-11(2)23)22-14(7-13(28-19(22)25)8-21(22)9-26-21)20(10,3)15-5-12-6-17(24)30-18(12)29-15/h10,12-19,24-25H,4-9H2,1-3H3 696.0;796.0;796.0;1504.0;360.0;360.0;460.0;1144.0;460.0 2 281.1356:[C]1[C][C](C23[C]([C][C]([C]C42[C]O4)O[C]3[O])[C]1[C])OC([C])=O;282.1396:[C]1[C][C](C23[C]([C][C]([C]C42[C]O4)O[C]3[O])[C]1[C])OC([C])=O;309.1322:[C]12[C][C]([C]([C])[C]3[C][C]4[C]C5([C]O5)[C]3[C]([O])O4)O[C]1O[C]([C]2)[O];327.1385:[C]([C])([C][C]([C][C]([O])[O])OC([C])=O)[C]([C])[C]1[C][C]2[C][C]([O])O[C]2O1;365.1936:[C]1([C])[C][C]C23[C]([C][C]([C]C42[C]O4)O[C]3[O])C1([C])[C]5[C][C]6[C][C]([O])O[C]6O5;366.1955:[C]1([C])[C][C]C23[C]([C][C]([C]C42[C]O4)O[C]3[O])C1([C])[C]5[C][C]6[C][C]([O])O[C]6O5;367.2003:[C]1([C])[C][C]C23[C]([C][C]([C]C42[C]O4)O[C]3[O])C1([C])[C]5[C][C]6[C][C]([O])O[C]6O5;369.1521:[C]12[C][C]([C]([C])[C]3[C][C]4[C]C5([C]O5)C3([C]O[C]=O)[C]([O])O4)O[C]1O[C]([C]2)[O];383.2048:[C]1([C])[C][C](C23[C]([C][C]([C]C42[C]O4)O[C]3[O])C1([C])[C]5[C][C]6[C][C]([O])O[C]6O5)[O] 424.209717984 CNP0256858 C22H32O8 281.1356:[C15H20O5]+H+;282.1396:[C15H20O5+H]+H+;309.1322:[C16H22O6-H]+;327.1385:[C16H24O7-H]+;365.1936:[C20H29O6]+;366.1955:[C20H29O6]+H+;367.2003:[C20H29O6+H]+H+;369.1521:[C18H23O8+H]+H+;383.2048:[C20H29O7+H]+H+ UHFFFAOYSA VNNHJRDFAKPJHC 397.76043121948805 281.1356_133.2;282.1396_27.1;309.1322_32.5;327.1385_26.2;365.1936_999.0;366.1955_170.7;367.2003_41.6;369.1521_74.9;383.2048_29.1 9 11 1149 1149_CNP0256858 0.8950907346511101 0.9293191975957026 InChI=1S/C22H32O8/c1-10(24)30-14-6-7-19(2,3)15-18(27)22(28)21-13(20(14,15)9-29-22)5-4-11(16(21)25)12(8-23)17(21)26/h11-16,18,23,25,27-28H,4-9H2,1-3H3 1392.0;1392.0;1044.0;1156.0;360.0;360.0;460.0;696.0;460.0 2 281.1356:[C]1[C][C](C23[C]OC([C]([C]2C1([C])[C])[O])([C][C]3)[O])OC([C])=O;282.1396:[C]1[C][C](C23[C]OC([C]([C]2C1([C])[C])[O])([C][C]3)[O])OC([C])=O;309.1322:[C]1[C][C]2[C]([C][O])C(C3([C]1[C]4[C]OC3([C]([C]4[C][C])[O])[O])[C]2[O])=O;327.1385:[C]1[C][C]2[C]([C][O])C(C3([C]1C4([C]OC3([C]([C]4)[O])[O])[C]([C])[O])[C]2[O])=O;365.1936:[C]1[C][C]2[C]([C][O])C(C3([C]1C45[C]OC3([C]([C]5C([C])([C])[C][C][C]4)[O])[O])[C]2[O])=O;366.1955:[C]1[C][C]2[C]([C][O])C(C3([C]1C45[C]OC3([C]([C]5C([C])([C])[C][C][C]4)[O])[O])[C]2[O])=O;367.2003:[C]1[C][C]2[C]([C][O])C(C3([C]1C45[C]OC3([C]([C]5C([C])([C])[C][C][C]4)[O])[O])[C]2[O])=O;369.1521:[C]1[C][C]2[C]([C][O])C(C3([C]1C4([C]OC3([C]([C]4)[O])[O])[C]([C])OC([C])=O)[C]2[O])=O;383.2048:[C]1[C][C]2[C]([C][O])C(C3([C]1C45[C]OC3([C]([C]5C([C])([C])[C][C][C]4[O])[O])[O])[C]2[O])=O 424.209717984 CNP0121114 C22H32O8 281.1356:[C15H21O5]+;282.1396:[C15H21O5]+H+;309.1322:[C16H21O6]+;327.1385:[C16H21O7+H]+H+;365.1936:[C20H29O6]+;366.1955:[C20H29O6]+H+;367.2003:[C20H29O6+H]+H+;369.1521:[C18H24O8]+H+;383.2048:[C20H29O7+H]+H+ UHFFFAOYSA KDGRRMDPHBSKAN 394.2621010854693 281.1356_133.2;282.1396_27.1;309.1322_32.5;327.1385_26.2;365.1936_999.0;366.1955_170.7;367.2003_41.6;369.1521_74.9;383.2048_29.1 9 11 1149 1149_CNP0121114 0.9024674480953546 0.9178542375423724 InChI=1S/C22H32O8/c1-13-7-16(25)18-19(3,11-27-14(2)23)8-15(24)9-20(18,4)22(13)6-5-21(29-30-22)10-17(26)28-12-21/h15-16,18,24-25H,1,5-12H2,2-4H3 696.0;796.0;796.0;360.0;360.0;460.0;1044.0;460.0 2 281.1356:[C]1[C]C2([C]C(=O)O[C]2)OOC13C(=[C])[C][C]([C]C3([C])[C])[O];282.1396:[C]1[C]C2([C]C(=O)O[C]2)OOC13C(=[C])[C][C]([C]C3([C])[C])[O];309.1322:[C]1[C]C2([C]C(=O)O[C]2)OOC13C(=[C])[C][C]([C]C3([C])[C][C][O])[O];365.1936:[C]1[C]C2([C]C(=O)O[C]2)OOC13C(=[C])[C][C]([C]4C([C])([C][C]([C]C43[C])[O])[C])[O];366.1955:[C]1[C]C2([C]C(=O)O[C]2)OOC13C(=[C])[C][C]([C]4C([C])([C][C]([C]C43[C])[O])[C])[O];367.2003:[C]1[C]C2([C]C(=O)O[C]2)OOC13C(=[C])[C][C]([C]4C([C])([C][C]([C]C43[C])[O])[C])[O];369.1521:[C]1[C]C2([C]C(=O)O[C]2)OO[C]1C3([C])[C][C]([C]C([C])([C]O[C]=O)[C]3[C][O])[O];383.2048:[C]1[C]C2([C]C(=O)O[C]2)OOC13C(=[C])[C][C]([C]4C([C])([C][C]([C]C43[C])[O])[C][O])[O] 424.2097179839999 CNP0408275 C22H32O8 281.1356:[C15H20O5]+H+;282.1396:[C15H20O5+H]+H+;309.1322:[C16H22O6-H]+;365.1936:[C20H29O6]+;366.1955:[C20H29O6]+H+;367.2003:[C20H29O6+H]+H+;369.1521:[C18H25O8]+;383.2048:[C20H29O7+H]+H+ UHFFFAOYSA BQRQUORTBMRQBJ 389.3981111332748 281.1356_133.2;282.1396_27.1;309.1322_32.5;365.1936_999.0;366.1955_170.7;367.2003_41.6;369.1521_74.9;383.2048_29.1 8 11 1149 1149_CNP0408275 0.8983980744949103 0.9099204109413452 InChI=1S/C22H32O8/c1-14(7-5-3-4-6-8-20(25)26)28-22-18(24)13-19(15(2)29-22)30-21(27)16-9-11-17(23)12-10-16/h9-12,14-15,18-19,22-24H,3-8,13H2,1-2H3,(H,25,26) 1144.0;1244.0;348.0;1672.0;348.0;348.0;448.0;2032.0;1224.0 2 281.1356:[C]([C])[C]([C])O[C]O[C]([C])[C]OC(c1[c][c]c([c][c]1)[O])=O;282.1396:[C]([C])[C]([C])O[C]O[C]([C])[C]OC(c1[c][c]c([c][c]1)[O])=O;309.1322:[c]1[c]c([c][c]c1[O])C(=O)O[C]2[C][C]([C](O[C]([C])[C])O[C]2[C])[O];327.1385:[C]([C][C][C][C]O[C]1[C]([C][C]([C]([C])O1)OC([c])=O)[O])[C][C]C(=O)[O];365.1936:[C]([C][C][C][C]([C])O[C]1[C]([C][C]([C]([C])O1)OC(c2[c][c]c([c][c]2)[O])=O)[O])[C];366.1955:[C]([C][C][C][C]([C])O[C]1[C]([C][C]([C]([C])O1)OC(c2[c][c]c([c][c]2)[O])=O)[O])[C];367.2003:[C]([C][C][C][C]([C])O[C]1[C]([C][C]([C]([C])O1)OC(c2[c][c]c([c][c]2)[O])=O)[O])[C];369.1521:[C]([C][C][C][C]([C])O[C]([C]([C][C]OC([c][c][c][c][O])=O)[O])[O])[C][C]C(=O)[O];383.2048:[C]([C][C][C][C]([C])O[C]1[C]([C][C]([C]([C])O1)OC(c([c])[c][c])=O)[O])[C][C]C(=O)[O] 424.209717984 CNP0345447 C22H32O8 281.1356:[C15H19O5+H]+H+;282.1396:[C15H19O5+2H]+H+;309.1322:[C16H21O6]+;327.1385:[C16H24O7-H]+;365.1936:[C20H29O6]+;366.1955:[C20H29O6]+H+;367.2003:[C20H29O6+H]+H+;369.1521:[C18H26O8-H]+;383.2048:[C20H30O7]+H+ UHFFFAOYSA QPIALCPOHJUWED 386.0321985884124 281.1356_133.2;282.1396_27.1;309.1322_32.5;327.1385_26.2;365.1936_999.0;366.1955_170.7;367.2003_41.6;369.1521_74.9;383.2048_29.1 9 11 1149 1149_CNP0345447 0.892426894589048 0.9079234547096772 InChI=1S/C22H32O8/c1-13(23)29-11-19(2)16-5-8-21(12-30-21)22(27,20(16,3)7-6-17(19)25)9-4-14-15(24)10-28-18(14)26/h4,15-17,24-25,27H,5-12H2,1-3H3 696.0;696.0;1044.0;360.0;360.0;460.0;1392.0;460.0 2 281.1356:[C]1[C][C]C([C])([C])C([C][C]=C2[C]([C]OC2=O)[O])(C13[C]O3)[O];282.1396:[C]1[C][C](C([C])([C]O[C]=O)[C]2[C][C]C3([C]O3)[C](C12[C])[O])[O];309.1322:[C]([C][C][O])[C]1[C][C][C]C2([C]O2)C1([C][C]=C3[C]([C]OC3=O)[O])[O];365.1936:[C]1[C][C](C([C])([C])[C]2[C][C]C3([C]O3)C([C][C]=C4[C]([C]OC4=O)[O])(C12[C])[O])[O];366.1955:[C]1[C][C](C([C])([C])[C]2[C][C]C3([C]O3)C([C][C]=C4[C]([C]OC4=O)[O])(C12[C])[O])[O];367.2003:[C]1[C][C](C([C])([C])[C]2[C][C]C3([C]O3)C([C][C]=C4[C]([C]OC4=O)[O])(C12[C])[O])[O];369.1521:[C]([C][C]C([C])([C]OC([C])=O)[C][O])C1([C]O1)[C]([C][C]=C2[C]([C]OC2=O)[O])[O];383.2048:[C]1[C][C](C([C])([C][O])[C]2[C][C]C3([C]O3)C([C][C]=C4[C]([C]OC4=O)[O])(C12[C])[O])[O] 424.209717984 CNP0237643 C22H32O8 281.1356:[C15H20O5]+H+;282.1396:[C15H22O5]+;309.1322:[C16H21O6]+;365.1936:[C20H29O6]+;366.1955:[C20H29O6]+H+;367.2003:[C20H29O6+H]+H+;369.1521:[C18H25O8]+;383.2048:[C20H29O7+H]+H+ UHFFFAOYSA NUNKHMPONOEVIR 385.1849932775676 281.1356_133.2;282.1396_27.1;309.1322_32.5;365.1936_999.0;366.1955_170.7;367.2003_41.6;369.1521_74.9;383.2048_29.1 8 11 1149 1149_CNP0237643 0.9817143732874024 0.7568315986467855 InChI=1S/C22H32O8/c1-6-15(4)19(30-20(26)18(25)14(2)3)21(27)29-16(22(5)13-28-22)11-9-7-8-10-12-17(23)24/h7-12,14-16,18-19,25H,6,13H2,1-5H3,(H,23,24) 696.0;796.0;708.0;896.0;696.0;612.0;612.0;448.0 2 281.1356:[C]([C])[C]([C])[C](C(=O)O[C]([C]=[C][C]=[C])C1([C])[C]O1)O[C]=O;282.1396:[C]([C])[C]([C])[C](C(=O)O[C]([C]=[C][C]=[C])C1([C])[C]O1)O[C]=O;309.1322:[C](=[C][C]=[C][C](C1([C])[C]O1)OC([C]([C]([C])[C])[O])=O)[C]=[C]C(=O)[O];327.1385:[C]([C])[C]([C])[C](C(=O)O[C][C]=[C][C]=[C][C]=[C]C(=O)[O])OC([C][O])=O;365.1936:[C]([C])[C]([C])[C](C(=O)O[C]([C]=[C][C]=[C][C]=[C])[C]1[C]O1)OC([C]([C]([C])[C])[O])=O;366.1955:[C]([C])[C]([C])[C](C(=O)O[C]([C]=[C][C]=[C][C])C1([C])[C]O1)OC([C]([C]([C])[C])[O])=O;367.2003:[C]([C])[C]([C])[C](C(=O)O[C]([C]=[C][C]=[C][C])C1([C])[C]O1)OC([C]([C]([C])[C])[O])=O;369.1521:[C](=[C][C]=[C][C](C1([C])[C]O1)OC([C]OC([C]([C]([C])[C])[O])=O)=O)[C]=[C]C(=O)[O] 424.209717984 CNP0340764 C22H32O8 281.1356:[C15H20O5]+H+;282.1396:[C15H20O5+H]+H+;309.1322:[C16H20O6]+H+;327.1385:[C16H20O7+2H]+H+;365.1936:[C20H28O6]+H+;366.1955:[C20H30O6]+;367.2003:[C20H30O6]+H+;369.1521:[C18H23O8+H]+H+ UHFFFAOYSA JBFKJUZPKCQUIC 321.0845283540241 281.1356_133.2;282.1396_27.1;309.1322_32.5;327.1385_26.2;365.1936_999.0;366.1955_170.7;367.2003_41.6;369.1521_74.9 8 11 1149 1149_CNP0340764 0.82697889720016 0.7524680539051265 InChI=1S/C23H28N4O4/c24-17(28)12-11-16-18-19(21(30)27(20(18)29)13-7-3-1-2-4-8-13)23(26-16)14-9-5-6-10-15(14)25-22(23)31/h5-6,9-10,13,16,18-19,26H,1-4,7-8,11-12H2,(H2,24,28)(H,25,31) 1549.0;1406.0;1449.0;1349.0;958.0;348.0;348.0;696.0;753.0 2 281.1356:[C]([C][C]1[C]2[C](C(N([C][C])C2=O)=O)[C](C(=[N])[O])[N]1)C(=[N])[O];282.1396:[C]([C])[C][C]([C][C][C])[N]C([C][C]1c2[c][c][c][c]c2N=C1[O])=O;309.1322:[C]([C])[C][C]([C][C])N1C([C][C](C1=O)[C]2c3[c][c][c][c]c3N=C2[O])=O;327.1385:[c]1[c][c]c2c([c]1)N=C(C23[C]([C][C]([C][C]C(=[N])[O])[N]3)C([N][C][C])=O)[O];365.1936:[C]1[C][C][C][C]([C][C]1)N2C([C]([C][C][C])[C](C2=O)[C]3c4[c][c][c][c]c4N=C3[O])=O;366.1955:[C]1[C][C][C][C]([C][C]1)N2C([C]3[C]([C])[N]C4(c5[c][c][c][c]c5N=C4[O])[C]3C2=O)=O;367.2003:[C]1[C][C][C][C]([C][C]1)N2C([C]3[C]([C])[N]C4(c5[c][c][c][c]c5N=C4[O])[C]3C2=O)=O;369.1521:[c]1[c][c]c2c([c]1)N=C(C23[C]4[C]([C]([C][C]C(=[N])[O])[N]3)C(N([C][C][C])C4=O)=O)[O];383.2048:[C]1[C][C][C][C]([C][C]1)N2C([C]3[C]([C][C]C(=[N])[O])[N][C](c4[c][c][c][c][c]4)[C]3C2=O)=O 424.211055376 CNP0121155 C23H28N4O4 281.1356:[C12H14N4O4+2H]+H+;282.1396:[C17H19N2O2-H]+;309.1322:[C18H18N2O3-H]+;327.1385:[C17H18N4O3]+H+;365.1936:[C22H25N2O3]+;366.1955:[C21H24N3O3]+;367.2003:[C21H24N3O3]+H+;369.1521:[C19H20N4O4]+H+;383.2048:[C22H27N3O3+H]+H+ UHFFFAOYSA ZDQVXJATZQRIFX 319.23330186211706 281.1356_133.2;282.1396_27.1;309.1322_32.5;327.1385_26.2;365.1936_999.0;366.1955_170.7;367.2003_41.6;369.1521_74.9;383.2048_29.1 9 11 1149 1149_CNP0121155 0.775823478751564 0.7459589263747931 InChI=1S/C22H32O8/c1-7-10(3)20(24)30-19-18-15(12(5)21(25)29-18)17-16(28-17)13(6)22(19,26)14(23)9-11(4)27-8-2/h7,11-13,15-19,26H,8-9H2,1-6H3 696.0;796.0;348.0;708.0;920.0;1056.0;1156.0;348.0;696.0 2 281.1356:[C]([C])=C([C])C(=O)O[C][C]1[C]([C]([C])C(=O)O1)[C]2[C]([C][C])O2;282.1396:[C]([C])=C([C])C(=O)O[C][C]1[C]([C]([C])C(=O)O1)[C]2[C]([C][C])O2;309.1322:[C]([C])=C([C])C(=O)O[C]1[C]2[C]([C]([C])C(=O)O2)[C]3[C]([C]([C])[C]1[O])O3;327.1385:[C]([C])([C]C(C1([C]([C])[C]2[C]([C]3[C]([C])C(=O)O[C]3[C]1[O])O2)[O])=O)O[C];365.1936:[C]([C])=C([C])C(=O)O[C]1[C]2[C]([C]([C])C(=O)O2)[C]3[C]([C]([C])[C]1C([C][C][C])=O)O3;366.1955:[C]([C])O[C]([C])[C]C(C1([C]([C])[C]2[C]([C]([C][C])[C][C]1OC(C([C])=[C])=O)O2)[O])=O;367.2003:[C]([C])O[C]([C])[C]C(C1([C]([C])[C]2[C]([C]([C][C])[C][C]1OC(C([C])=[C])=O)O2)[O])=O;369.1521:[C]([C])O[C]([C])[C]C(C1([C]([C])[C]2[C]([C]3[C]([C])C(=O)O[C]3[C]1O[C]=O)O2)[O])=O;383.2048:[C]([C])=C([C])C(=O)O[C]([C]1[C][C]([C])C(=O)O1)C([C][C])(C([C][C]([C])O[C][C])=O)[O] 424.209717984 CNP0358004 C22H32O8 281.1356:[C15H20O5]+H+;282.1396:[C15H20O5+H]+H+;309.1322:[C16H21O6]+;327.1385:[C16H22O7]+H+;365.1936:[C20H26O6+2H]+H+;366.1955:[C20H29O6]+H+;367.2003:[C20H29O6+H]+H+;369.1521:[C18H25O8]+;383.2048:[C20H30O7]+H+ UHFFFAOYSA CLNYGANQQXSRKV 316.4718154934055 281.1356_133.2;282.1396_27.1;309.1322_32.5;327.1385_26.2;365.1936_999.0;366.1955_170.7;367.2003_41.6;369.1521_74.9;383.2048_29.1 9 11 1149 1149_CNP0358004 0.8037068984966643 0.7445821556363889 InChI=1S/C21H32N2O5S/c1-4-15(3)19(23-29(27,28)18-11-5-14(2)6-12-18)20(24)22-13-16-7-9-17(10-8-16)21(25)26/h5-6,11-12,15-17,19,23H,4,7-10,13H2,1-3H3,(H,22,24)(H,25,26) 808.0;870.0;796.0;1584.0;796.0;696.0;696.0;448.0;1418.0 2 281.1356:[C]([C])[C]([C])[C]([C]=N[C])[N]S(c1[c][c]c([C])[c][c]1)(=O)=O;282.1396:[C]([C])[C]([C])[C](C(=N[C])[O])[N]S(c1[c][c]c([C])[c][c]1)=O;309.1322:[C]([C])[C]([C])[C](C(=N[C][C])[O])[N]S(c1[c][c]c([C])[c][c]1)(=O)=O;327.1385:[C]([C])[C]([C])[C]([C]=N[C][C]1[C][C][C]([C][C]1)C(=O)[O])[N]S([c])(=O)=O;365.1936:[C]([C])[C]([C])[C](C(=N[C][C]([C][C])[C][C])[O])[N]S(c1[c][c]c([C])[c][c]1)(=O)=O;366.1955:[C]([C])[C]([C])[C](C(=N[C][C]([C][C])[C][C])[O])[N]S(c1[c][c]c([C])[c][c]1)(=O)=O;367.2003:[C]([C])[C]([C])[C](C(=N[C][C]([C][C])[C][C])[O])[N]S(c1[c][c]c([C])[c][c]1)(=O)=O;369.1521:[C]1[C][C]([C][C][C]1C(=O)[O])[C]N=C([C][N]S(c2[c][c]c([C])[c][c]2)(=O)=O)[O];383.2048:[C]([C])[C]([C])[C](C(=N[C][C][C][C][C]C(=O)[O])[O])[N]S(c1[c][c]c([C])[c][c]1)=O 424.203193124 CNP0335467 C21H32N2O5S 281.1356:[C14H19N2O2S+H]+H+;282.1396:[C14H21N2O2S]+H+;309.1322:[C15H22N2O3S-H]+;327.1385:[C15H23N2O4S]+;365.1936:[C19H30N2O3S-H]+;366.1955:[C19H30N2O3S]+;367.2003:[C19H30N2O3S]+H+;369.1521:[C17H23N2O5S+H]+H+;383.2048:[C19H28N2O4S+2H]+H+ UHFFFAOYSA IJYFLLFOOSORFE 315.8877228313357 281.1356_133.2;282.1396_27.1;309.1322_32.5;327.1385_26.2;365.1936_999.0;366.1955_170.7;367.2003_41.6;369.1521_74.9;383.2048_29.1 9 11 1149 1149_CNP0335467 0.7634041419609798 0.7441520248312942 InChI=1S/C23H33ClO5/c1-14(2)8-6-12-23(5,29)13-7-9-15(3)10-11-17-20(25)18(22(27)28)16(4)19(24)21(17)26/h8,10,25-26,29H,6-7,9,11-13H2,1-5H3,(H,27,28) 1572.0;1572.0;696.0;1191.0;696.0;796.0;896.0;348.0;1772.0 2 281.1356:[C]([C][C]C([C])([C])[O])C([C])=[C][C]c(c([c]C(=O)[O])[O])[c][O];282.1396:[C]([C][C]C([C])([C])[O])C([C])=[C][C]c(c([c]C(=O)[O])[O])[c][O];309.1322:[C]([C][C]C([C])([C])[O])C([C])=[C][C]c1c([c]c([C])c(c1[O])Cl)[O];327.1385:[C]([C][C][C]([C])[O])C([C])=[C][C]c1c(c(c([C])c(c1[O])Cl)[C][O])[O];365.1936:[C]([C][C][C]([C][C][C]C([C])=[C][C]c1c([c]c([C])c(c1[O])Cl)[O])[O])=C([C])[C];366.1955:[C]([C][C][C]([C][C][C]C([C])=[C][C]c1c([c]c([C])c(c1[O])Cl)[O])[O])=C([C])[C];367.2003:[C]([C][C][C]([C][C][C]C([C])=[C][C]c1c([c]c([C])c(c1[O])Cl)[O])[O])=C([C])[C];369.1521:[C]([C][C]C([C])([C][C])[O])C([C])=[C][C]c1c(c(c([C])c(c1[O])Cl)C(=O)[O])[O];383.2048:[C]([C][C]C([C])([C][C][C]C([C])=[C][C][c]c(c(c([C])[c]C(=O)[O])Cl)[O])[O])=[C][C] 424.201651836 CNP0133327 C23H33ClO5 281.1356:[C15H21O5]+;282.1396:[C15H21O5]+H+;309.1322:[C17H22ClO3]+;327.1385:[C17H22ClO4+H]+H+;365.1936:[C21H29ClO3]+H+;366.1955:[C21H29ClO3+H]+H+;367.2003:[C21H29ClO3+2H]+H+;369.1521:[C19H26ClO5]+;383.2048:[C21H29ClO4+2H]+H+ UHFFFAOYSA UPKGCCJDPUMZAM 315.7052405632442 281.1356_133.2;282.1396_27.1;309.1322_32.5;327.1385_26.2;365.1936_999.0;366.1955_170.7;367.2003_41.6;369.1521_74.9;383.2048_29.1 9 11 1149 1149_CNP0133327 0.8285482538240205 0.7364358305725647 InChI=1S/C23H28N4O4/c1-11-8-9-14-19(12(11)2)25-22(31)23(14)18-17(15(26-23)10-16(24)28)20(29)27(21(18)30)13-6-4-3-5-7-13/h8-9,13,15,17-18,26H,3-7,10H2,1-2H3,(H2,24,28)(H,25,31) 1549.0;1449.0;1148.0;958.0;348.0;348.0;696.0;753.0 2 281.1356:[C]([C])[C]N1C([C]2[C]([C]C(=[N])[O])[N][C]([C]2C1=O)C(=[N])[O])=O;309.1322:[C]([C])[C]([C])N1C([C][C](C1=O)[C]2c3[c][c]c([C])c([C])c3N=C2[O])=O;327.1385:[c]1[c]c([C])c([C])c2c1C3([C]4[C]([C]([C]C(=[N])[O])[N]3)[C][N]C4=O)C(=N2)[O];365.1936:[C]1[C][C][C][C]([C]1)N2C([C]([C][C])[C](C2=O)[C]3c4[c][c]c([C])c([C])c4N=C3[O])=O;366.1955:[C]1[C][C][C][C]([C]1)N2C([C]3[C][N]C4(c5[c][c]c([C])c([C])c5N=C4[O])[C]3C2=O)=O;367.2003:[C]1[C][C][C][C]([C]1)N2C([C]3[C][N]C4(c5[c][c]c([C])c([C])c5N=C4[O])[C]3C2=O)=O;369.1521:[c]1[c]c([C])c([C])c2c1C3([C]4[C]([C]([C]C(=[N])[O])[N]3)C(N([C][C])C4=O)=O)C(=N2)[O];383.2048:[C]1[C][C][C][C]([C]1)N2C([C]3[C]([C]C(=[N])[O])[N][C](c4[c][c]c([C])c([C])[c]4)[C]3C2=O)=O 424.211055376 CNP0344986 C23H28N4O4 281.1356:[C12H14N4O4+2H]+H+;309.1322:[C18H18N2O3-H]+;327.1385:[C17H17N4O3+H]+H+;365.1936:[C22H25N2O3]+;366.1955:[C21H24N3O3]+;367.2003:[C21H24N3O3]+H+;369.1521:[C19H20N4O4]+H+;383.2048:[C22H27N3O3+H]+H+ UHFFFAOYSA GVZBCTQZBYHBOZ 312.43165817228424 281.1356_133.2;309.1322_32.5;327.1385_26.2;365.1936_999.0;366.1955_170.7;367.2003_41.6;369.1521_74.9;383.2048_29.1 8 11 1149 1149_CNP0344986 0.7633894360219697 0.726668117166427 InChI=1S/C21H27F3N4O2/c1-3-15-14-28(11-8-16(15)12-19(29)27(2)10-5-9-25)20(30)26-18-7-4-6-17(13-18)21(22,23)24/h4,6-7,13,15-16H,3,5,8,10-12,14H2,1-2H3,(H,26,30) 708.0;708.0;653.0;832.0;832.0;708.0;405.0;908.0 2 281.1356:[C]([C])[C]1[C]N([C][C][C]1)[C]=Nc2[c][c][c]c([c]2)C(F)(F)F;282.1396:[C]([C])[C]1[C]N([C][C][C]1)[C]=Nc2[c][c][c]c([c]2)C(F)(F)F;327.1385:[c]1[c][c]c([c]c1C(F)(F)F)N=C(N2[C][C][C]([C][C]=O)[C]([C])[C]2)[O];365.1936:[C]([C])[C]1[C]N([C][C][C]1[C]C(N([C])[C])=O)C(=Nc2[c][c][c]c([c]2)[C](F)F)[O];366.1955:[C]([C])[C]1[C]N([C][C][C]1[C]C(N([C])[C])=O)C(=Nc2[c][c][c]c([c]2)[C](F)F)[O];367.2003:[C]([C])[C]1[C]N([C][C][C]1[C]C(N([C])[C])=O)[C]=Nc2[c][c][c]c([c]2)C(F)(F)F;369.1521:[C]([C])[C]1[C]N([C][C][C]1[C]C([N][C])=O)C(=Nc2[c][c][c]c([c]2)C(F)(F)F)[O];383.2048:[C]([C])[C]1[C]N([C][C][C]1[C]C(N([C])[C][C])=O)[C]=Nc2[c][c][c]c([c]2)C(F)(F)F 424.208610764 CNP0060089 C21H27F3N4O2 281.1356:[C15H16F3N2]+;282.1396:[C15H16F3N2]+H+;327.1385:[C16H17F3N2O2]+H+;365.1936:[C19H25F2N3O2]+;366.1955:[C19H25F2N3O2]+H+;367.2003:[C19H23F3N3O]+H+;369.1521:[C18H23F3N3O2-H]+;383.2048:[C20H25F3N3O+2H]+H+ UHFFFAOYSA GIPZTUONRNRTLM 308.2877222455673 281.1356_133.2;282.1396_27.1;327.1385_26.2;365.1936_999.0;366.1955_170.7;367.2003_41.6;369.1521_74.9;383.2048_29.1 8 11 1149 1149_CNP0060089 0.7448792029012343 0.7214477387680562 InChI=1S/C22H32O8/c1-6-12(3)19(25)29-16-9-21(5)17(24)10-22(30-21,27-7-2)14(11-23)8-15-18(16)13(4)20(26)28-15/h6,14-18,23-24H,4,7-11H2,1-3,5H3 696.0;796.0;808.0;708.0;920.0;1056.0;1156.0;348.0;1156.0 2 281.1356:[C]([C])=C([C])C(=O)O[C]([C])[C]1C(=[C])C(=O)O[C]1[C][C][C][O];282.1396:[C]([C])=C([C])C(=O)O[C]([C])[C]1C(=[C])C(=O)O[C]1[C][C][C][O];309.1322:C1(=[C])[C]2[C]([C][C]([C][O])C3([C][C](C([C])([C][C]2)O3)[O])O[C])OC1=O;327.1385:C1(=[C])[C]2[C]([C][C]([C][O])C3([C][C](C([C])([C][C]2[O])O3)[O])O[C])OC1=O;365.1936:[C]([C])=C([C])C(=O)O[C]1[C]C2([C])[C]([C][C]([C]([C][C]3[C]1C(=[C])C(=O)O3)[C])O2)[O];366.1955:[C]([C])OC12[C][C](C([C])([C][C]([C]([C]=[C])[C][C][C]1[C][O])OC(C([C])=[C])=O)O2)[O];367.2003:[C]([C])OC12[C][C](C([C])([C][C]([C]([C]=[C])[C][C][C]1[C][O])OC(C([C])=[C])=O)O2)[O];369.1521:[C]([C])OC12[C][C](C([C])([C][C]([C]3C(=[C])C(=O)O[C]3[C][C]1[C][O])O[C]=O)O2)[O];383.2048:[C]([C])OC12[C][C](C([C])([C][C]([C]([C]=[C])[C]([C][C]1[C][O])[O])OC(C([C])=[C])=O)O2)[O] 424.209717984 CNP0229628 C22H32O8 281.1356:[C15H20O5]+H+;282.1396:[C15H20O5+H]+H+;309.1322:[C16H22O6-H]+;327.1385:[C16H22O7]+H+;365.1936:[C20H26O6+2H]+H+;366.1955:[C20H29O6]+H+;367.2003:[C20H29O6+H]+H+;369.1521:[C18H25O8]+;383.2048:[C20H29O7+H]+H+ UHFFFAOYSA CQMHDUOGTKOQML 306.0729855209546 281.1356_133.2;282.1396_27.1;309.1322_32.5;327.1385_26.2;365.1936_999.0;366.1955_170.7;367.2003_41.6;369.1521_74.9;383.2048_29.1 9 11 1149 1149_CNP0229628 0.803192844301484 0.7201108159466206 InChI=1S/C22H32O8/c1-12-11-13(2)19-17(25)18(26)21(28-3)22(27,30-19)10-9-15(23)29-20(16(12)24)14-7-5-4-6-8-14/h4-8,12-13,16-21,24-27H,9-11H2,1-3H3 1592.0;1920.0;1392.0;908.0;696.0;708.0;708.0;1144.0;708.0 2 281.1356:[c]1[c][c][c]c([c]1)[C]([C]([C][C])[O])OC([C][C][C]([O])O[C])=O;282.1396:[c]([c])[c][C]1[C]([C]([C])[C][C]([C])[C]O[C]([C][C]C(=O)O1)[O])[O];309.1322:[c]1[c][c][c]c([c]1)[C]([C][O])OC([C][C][C]([O])O[C]([C][C])[C][O])=O;327.1385:[C]1[C]C(=O)O[C][C][C]([C])[C][C]([C])[C]2[C]([C]([C](C1([O])O2)O[C])[O])[O];365.1936:[c]1[c][c][c]c([c]1)[C]2[C]([C]([C])[C][C]([C])[C]OC([C][C]C(=O)O2)([C]O[C])[O])[O];366.1955:[c]1[c][c][c]c([c]1)[C][C]([C]([C])[C][C]([C])[C]2[C]([C]([C](C([C])([O])O2)O[C])[O])[O])[O];367.2003:[c]1[c][c][c]c([c]1)[C][C]([C]([C])[C][C]([C])[C]2[C]([C]([C](C([C])([O])O2)O[C])[O])[O])[O];369.1521:[c]1[c][c][c]c([c]1)[C]([C]([C])[O])OC([C][C]C2([C]([C]([C]([C]O2)[O])[O])O[C])[O])=O;383.2048:[c]1[c][c][c]c([c]1)[C]([C]([C]([C])[C][C]([C])[C]2[C]([C]([C](C([C])([O])O2)O[C])[O])[O])[O])[O] 424.2097179839999 CNP0352263 C22H32O8 281.1356:[C15H18O5+2H]+H+;282.1396:[C15H21O5]+H+;309.1322:[C16H20O6]+H+;327.1385:[C16H25O7-2H]+;365.1936:[C20H28O6]+H+;366.1955:[C20H30O6]+;367.2003:[C20H30O6]+H+;369.1521:[C18H23O8+H]+H+;383.2048:[C20H30O7]+H+ UHFFFAOYSA NZWZEUXOJXVUKT 305.5057982704039 281.1356_133.2;282.1396_27.1;309.1322_32.5;327.1385_26.2;365.1936_999.0;366.1955_170.7;367.2003_41.6;369.1521_74.9;383.2048_29.1 9 11 1149 1149_CNP0352263 0.7908943744299611 0.7188717416531291 InChI=1S/C22H32O8/c1-7-12(2)20(25)30-17-10-22(4,28-6)18(27-5)9-15(24)14(11-23)8-16-19(17)13(3)21(26)29-16/h7,14,16-19,23H,3,8-11H2,1-2,4-6H3 696.0;796.0;696.0;708.0;1044.0;1044.0;1044.0;348.0;696.0 2 281.1356:[C]([C])=C([C])C(=O)O[C]([C])[C]1C(=[C])C(=O)O[C]1[C][C][C][O];282.1396:[C]([C])=C([C])C(=O)O[C]([C])[C]1C(=[C])C(=O)O[C]1[C][C][C][O];309.1322:[C]([C])=C([C])C(=O)O[C]([C])[C]1C(=[C])C(=O)O[C]1[C][C]([C][O])[C]=O;327.1385:C1(=[C])[C]2[C]([C][C]([C][O])C([C][C]([C]([C][C]2[O])O[C])O[C])=O)OC1=O;365.1936:[C]([C])=C([C])C(=O)O[C]([C]C([C])([C]([C])O[C])O[C])[C]1C(=[C])C(=O)O[C]1[C][C];366.1955:[C]([C])=C([C])C(=O)O[C]([C]C([C])([C]([C])O[C])O[C])[C]1C(=[C])C(=O)O[C]1[C][C];367.2003:[C]([C])=C([C])C(=O)O[C]([C]C([C])([C]([C]C([C]([C])[C][O])=O)O[C])O[C])[C][C]=[C];369.1521:C1(=[C])[C]2[C]([C][C]([C][O])C([C][C](C([C])([C][C]2O[C]=O)O[C])O[C])=O)OC1=O;383.2048:[C]([C])=C([C])C(=O)O[C]([C]C([C])([C]O[C])O[C])[C]1C(=[C])C(=O)O[C]1[C][C][C][O] 424.209717984 CNP0136329 C22H32O8 281.1356:[C15H20O5]+H+;282.1396:[C15H20O5+H]+H+;309.1322:[C16H20O6]+H+;327.1385:[C16H22O7]+H+;365.1936:[C20H29O6]+;366.1955:[C20H29O6]+H+;367.2003:[C20H31O6]+;369.1521:[C18H25O8]+;383.2048:[C20H30O7]+H+ UHFFFAOYSA LOQBOYSPYWSYGO 304.98012309268574 281.1356_133.2;282.1396_27.1;309.1322_32.5;327.1385_26.2;365.1936_999.0;366.1955_170.7;367.2003_41.6;369.1521_74.9;383.2048_29.1 9 11 1149 1149_CNP0136329 0.821383653612088 0.7125399105954392 InChI=1S/C23H28N4O4/c1-3-4-5-8-13-27-22(30)18(21(29)26-23(27)31)14-20-17(11-12-24-15(2)28)16-9-6-7-10-19(16)25-20/h6-7,9-10,14,25H,3-5,8,11-13H2,1-2H3,(H,24,28)(H,26,29,31) 2077.0;1977.0;1058.0;1356.0;305.0;305.0;448.0;753.0 2 281.1356:[C]([C])[C][C][C][C]N(C([C]=[C][c]nc1[c][c][c][c][c]1)=O)[C]=O;282.1396:[C]([C])[C][C][C][C]N(C([C]=[C][c]nc1[c][c][c][c][c]1)=O)[C]=O;327.1385:[c]1[c][c]c2c([C][C]N=C([C])[O])c([C]=C(C(=[N])[O])C([N][C])=O)nc2[c]1;365.1936:[C]([C])[C][C][C][C]N1[C]C(=[C]c2c([C][C][N])c3[c][c][c][c]c3n2)C(=NC1=O)[O];366.1955:[C]([C])[C][C][C][C]N1C(C(=[C]c2c([C][C])c3[c][c][c][c]c3n2)C(=NC1=O)[O])=O;367.2003:[C]([C])[C][C][C][C]N1C(C(=[C]c2c([C][C])c3[c][c][c][c]c3n2)C(=NC1=O)[O])=O;369.1521:[c]1[c][c]c2c([C][C]N=C([C])[O])c([C]=C3C(=NC(N([C][C])C3=O)=O)[O])nc2[c]1;383.2048:[C]([C])[C][C][C][C]N(C([C]=[C]c1c([C][C]N=C([C])[O])c2[c][c][c][c]c2n1)=O)[C]=O 424.211055376 CNP0376699 C23H28N4O4 281.1356:[C17H19N2O2-2H]+;282.1396:[C17H19N2O2-H]+;327.1385:[C17H17N4O3+H]+H+;365.1936:[C21H24N4O2]+H+;366.1955:[C21H24N3O3]+;367.2003:[C21H24N3O3]+H+;369.1521:[C19H19N4O4+H]+H+;383.2048:[C22H27N3O3+H]+H+ UHFFFAOYSA XNHULWZFRBNBAV 302.2938544532542 281.1356_133.2;282.1396_27.1;327.1385_26.2;365.1936_999.0;366.1955_170.7;367.2003_41.6;369.1521_74.9;383.2048_29.1 8 11 1149 1149_CNP0376699 0.7393285636590549 0.7074146785162541 InChI=1S/C22H32O8/c1-10-7-12(28-5)17(25)19(2)11(10)8-13-20(3)16(19)15(24)18(29-6)21(4,26)22(20,27)9-14(23)30-13/h7,10-11,13,15-16,18,24,26-27H,8-9H2,1-6H3 1056.0;1156.0;1056.0;1144.0;808.0;708.0;708.0;1308.0;708.0 2 281.1356:[C]1[C][C]2C3([C])[C]([C]([C]C([C])(C3([C]C(=O)O2)[O])[O])[O])[C]1[C];282.1396:[C]1[C][C]2C3([C])[C]([C]([C]C([C])(C3([C]C(=O)O2)[O])[O])[O])[C]1[C];309.1322:[C]1[C][C]2C3([C])[C]([C]([C]C([C])(C3([C]C(=O)O2)[O])[O])[O])C1([C])[C]=O;327.1385:[C]1[C][C]2C3([C])[C]([C]([C](C([C])(C3([C]C(=O)O2)[O])[O])O[C])[O])[C]1[C]=O;365.1936:[C]1([C])[C]=C(C(C2([C])[C]1[C][C]C3([C])[C]2[C]([C](C([C])([C]3[O])[O])O[C])[O])=O)O[C];366.1955:[C]1([C])[C]=C(C(C2([C])[C]1[C][C]C3([C])[C]2[C]([C](C([C])([C]3[O])[O])O[C])[O])=O)O[C];367.2003:[C]1([C])[C]=C(C(C2([C])[C]1[C][C]C3([C])[C]2[C]([C](C([C])([C]3[O])[O])O[C])[O])=O)O[C];369.1521:[C]1[C][C]2C3([C])[C]([C]([C](C([C])(C3([C]C(=O)O2)[O])[O])O[C])[O])[C]1C([C]O[C])=O;383.2048:[C]1([C])[C]=C(C(C2([C])[C]1[C][C](C3([C])[C]2[C]([C](C([C])([C]3[O])[O])O[C])[O])[O])=O)O[C] 424.209717984 CNP0109309 C22H32O8 281.1356:[C15H20O5]+H+;282.1396:[C15H20O5+H]+H+;309.1322:[C16H20O6]+H+;327.1385:[C16H21O7+H]+H+;365.1936:[C20H30O6-H]+;366.1955:[C20H30O6]+;367.2003:[C20H30O6]+H+;369.1521:[C18H24O8]+H+;383.2048:[C20H30O7]+H+ UHFFFAOYSA WTMHOKZZJFYIGE 300.11948339396906 281.1356_133.2;282.1396_27.1;309.1322_32.5;327.1385_26.2;365.1936_999.0;366.1955_170.7;367.2003_41.6;369.1521_74.9;383.2048_29.1 9 11 1149 1149_CNP0109309 0.8577646721719414 0.7044651482812309 InChI=1S/C22H32O8/c1-4-22(3,27)11-5-6-14(2)12-28-13-17-18(24)19(25)20(26)21(30-17)29-16-9-7-15(23)8-10-16/h4,6-10,17-21,23-27H,1,5,11-13H2,2-3H3 1144.0;1168.0;808.0;448.0;696.0;796.0;1784.0;1772.0;1168.0 2 281.1356:[C]([C])=C([C])[C]O[C][C]O[C]([C][O])Oc1[c][c]c([c][c]1)[O];282.1396:[C](=[C])C([C])([C][C][C]=C([C])[C]O[C][C]([C][C]([C][O])[O])[O])[O];309.1322:[c]1[c][c][c][c]c1O[C]2[C]([C]([C]([C]([C]O[C]C([C])=[C])O2)[O])[O])[O];327.1385:[c]1[c]c([c][c]c1O[C]2[C]([C]([C]([C]([C]O[C]C([C])=[C])O2)[O])[O])[O])[O];365.1936:[C](=[C])C([C])([C][C][C]=C([C])[C]O[C][C]O[C]([C][O])Oc1[c][c]c([c][c]1)[O])[O];366.1955:[C](=[C])C([C])([C][C][C]=C([C])[C]O[C][C]O[C]([C][O])Oc1[c][c]c([c][c]1)[O])[O];367.2003:[C](=[C])C([C])([C][C][C]=C([C])[C]O[C][C]1[C][C]([C]([C](Oc([c])[c][c])O1)[O])[O])[O];369.1521:[C]([C][C][C]([C])[O])=C([C])[C]O[C][C]1[C]([C]([C]([C](O[c][c][c][c][O])O1)[O])[O])[O];383.2048:[C]([C][C][C]([C])[O])=C([C])[C]O[C][C][C]([C]([C]([C]Oc1[c][c]c([c][c]1)[O])[O])[O])[O] 424.209717984 CNP0117176 C22H32O8 281.1356:[C15H19O5+H]+H+;282.1396:[C15H23O5-H]+;309.1322:[C16H19O6+H]+H+;327.1385:[C16H21O7+H]+H+;365.1936:[C20H28O6]+H+;366.1955:[C20H28O6+H]+H+;367.2003:[C20H28O6+2H]+H+;369.1521:[C18H27O8-2H]+;383.2048:[C20H29O7+H]+H+ UHFFFAOYSA IYXSYVCBCIIIKA 298.8681501699445 281.1356_133.2;282.1396_27.1;309.1322_32.5;327.1385_26.2;365.1936_999.0;366.1955_170.7;367.2003_41.6;369.1521_74.9;383.2048_29.1 9 11 1149 1149_CNP0117176 0.752358089073697 0.7025485810967596 InChI=1S/C22H32O8/c1-6-27-12-22(26)17(23)9-16-15(10-28-18(24)7-13(2)3)11-29-21(20(16)22)30-19(25)8-14(4)5/h9,11,13-14,20-21,26H,6-8,10,12H2,1-5H3 920.0;960.0;348.0;908.0;920.0;1280.0;1420.0;448.0;960.0 2 281.1356:[C]([C])([C])[C]C(=O)O[C]1[C]2C(=[C]C(C2([C])[O])=O)C([C])=[C]O1;282.1396:[C]([C])O[C]C1(C([C]=C([C][C]OC([C][C]([C])[C])=O)[C]1)=O)[O];309.1322:[C]([C])O[C]C1(C([C]=C2[C]=[C]O[C]([C]21)OC([C][C]([C])[C])=O)=O)[O];327.1385:[C]([C])([C])[C]C(=O)O[C]1[C]2C(=[C]C(C2([C]O[C])[O])=O)C([C][O])=[C]O1;365.1936:[C]([C])([C])[C]C(=O)O[C]C1=[C]O[C]([C]2C1=[C]C([C]2[C])=O)OC([C][C]([C])[C])=O;366.1955:[C]([C])([C])[C]C(=O)O[C]C(=[C])C1=[C]C(C([C])([C]1[C]OC([C][C]([C])[C])=O)[O])=O;367.2003:[C]([C])O[C][C][C]1[C]C([C]OC([C][C]([C])[C])=O)=[C]O[C]1OC([C][C]([C])[C])=O;369.1521:[C]([C])O[C]C1(C([C]=C2C([C]O[C]=O)=[C]O[C]([C]21)OC([C][C]([C])[C])=O)=O)[O];383.2048:[C]([C])O[C][C]([C]1[C]C([C]OC([C][C]([C])[C])=O)=[C]O[C]1OC([C][C]([C])[C])=O)[O] 424.209717984 CNP0379419 C22H32O8 281.1356:[C15H18O5+2H]+H+;282.1396:[C15H21O5]+H+;309.1322:[C16H21O6]+;327.1385:[C16H20O7+2H]+H+;365.1936:[C20H26O6+2H]+H+;366.1955:[C20H27O6+2H]+H+;367.2003:[C20H29O6+H]+H+;369.1521:[C18H23O8+H]+H+;383.2048:[C20H31O7]+ UHFFFAOYSA GXDIBKDQQDPOBI 298.0550497766931 281.1356_133.2;282.1396_27.1;309.1322_32.5;327.1385_26.2;365.1936_999.0;366.1955_170.7;367.2003_41.6;369.1521_74.9;383.2048_29.1 9 11 1149 1149_CNP0379419 0.7769957271054951 0.6879687528450988 InChI=1S/C23H28N4O4/c28-21-15-31-14-20(27(21)13-16-4-2-1-3-5-16)22(29)17-6-8-18(9-7-17)26-23(30)19-12-24-10-11-25-19/h6-12,16,20,22,29H,1-5,13-15H2,(H,26,30) 865.0;1449.0;1168.0;765.0;665.0;665.0;696.0;665.0 2 282.1396:[C]1[C][C][C][C]([C]1)[C]N2[C]([C]O[C]C2=O)[C]c3[c][c][c][c][c]3;309.1322:[C]([C])[C][C][N][C][C](c1[c][c]c([c][c]1)[N]C(c2[c]n[c][c]n2)=O)[O];327.1385:[c]1[c]c([c][c]c1[N]C(c2[c]n[c][c]n2)=O)[C]([C]([C])N([C])C([C])=O)[O];365.1936:[C]1[C][C][C][C]([C]1)[C][N][C]([C])[C](c2[c][c]c([c][c]2)[N]C(c3[c]n[c][c]n3)=O)[O];366.1955:[C]1[C][C][C][C]([C]1)[C][N][C]([C])[C](c2[c][c]c([c][c]2)[N]C(c3[c]n[c][c]n3)=O)[O];367.2003:[C]1[C][C][C][C]([C]1)[C][N][C]([C])[C](c2[c][c]c([c][c]2)[N]C(c3[c]n[c][c]n3)=O)[O];369.1521:[c]1[c]c([c][c]c1[N]C(c2[c]n[c][c]n2)=O)[C]([C]3[C]O[C]C(N3[C][C][C])=O)[O];383.2048:[C]1[C][C][C][C]([C]1)[C][N][C]([C][O])[C](c2[c][c]c([c][c]2)[N]C(c3[c]n[c][c]n3)=O)[O] 424.2110553760001 CNP0061097 C23H28N4O4 282.1396:[C18H22NO2-2H]+;309.1322:[C17H18N4O2-H]+;327.1385:[C17H17N4O3+H]+H+;365.1936:[C21H26N4O2-H]+;366.1955:[C21H26N4O2]+;367.2003:[C21H26N4O2]+H+;369.1521:[C19H20N4O4]+H+;383.2048:[C21H26N4O3]+H+ UHFFFAOYSA YGOWEDIDOYQHHX 291.8695822485965 282.1396_27.1;309.1322_32.5;327.1385_26.2;365.1936_999.0;366.1955_170.7;367.2003_41.6;369.1521_74.9;383.2048_29.1 8 11 1149 1149_CNP0061097 0.7284864860212098 0.6679582380742352 InChI=1S/C25H29NO5/c1-4-5-6-17-13-24(28)31-25-19(17)7-8-21(27)20(25)15-26-10-9-16-11-22(29-2)23(30-3)12-18(16)14-26/h7-8,11-13,27H,4-6,9-10,14-15H2,1-3H3/p+1 1068.0;1168.0;1420.0;1256.0;1056.0;1056.0;972.0;448.0;972.0 2 281.1356:[c]1[c][c][c]c([C][N+]2[C][C]c3[c]c(c([c]c3[C]2)O[C])O[C])[c]1;282.1396:[c]1[c][c][c]c([C][N+]2[C][C]c3[c]c(c([c]c3[C]2)O[C])O[C])[c]1;309.1322:[c]1[c]c([c])[c]c([C][N+]2[C][C]c3[c]c(c([c]c3[C]2)O[C])O[C])c1[O];327.1385:[c]1[c][c]c(c([C][N+]2[C][C]c3[c]c(c([c]c3[C]2)O[C])O[C])[c]1)oc=O;365.1936:[C]([C])[C]c([c])c1[c][c]c(c([C][N+]2[C][C]c3[c]c(c([c]c3[C]2)O[C])O[C])[c]1)[O];366.1955:[C]([C])[C]c([c])c1[c][c]c(c([C][N+]2[C][C]c3[c]c(c([c]c3[C]2)O[C])O[C])[c]1)[O];367.2003:[C]([C])[C][C][c]c1[c][c]c(c([C][N+]2[C][C]c3[c]c(c([c]c3[C]2)O[C])O[C])[c]1)[O];369.1521:[c]1[c]c2[c][c]c(=O)oc2c([C][N+]3[C][C]c4[c]c(c([c]c4[C]3)O[C])O[C])c1[O];383.2048:[C]([C])[C][C][c]c1[c][c]c(c([C][N+]2[C][C]c3[c]c(c([c]c3[C]2)O[C])O[C])c1o)[O] 424.21184948009 CNP0255231 C25H30NO5+ 281.1356:[C18H18NO2]+H+;282.1396:[C18H18NO2+H]+H+;309.1322:[C19H20NO3-H]+;327.1385:[C19H18NO4+2H]+H+;365.1936:[C23H27NO3]+;366.1955:[C23H27NO3]+H+;367.2003:[C23H29NO3]+;369.1521:[C21H21NO5+H]+H+;383.2048:[C23H29NO4]+ UHFFFAOYSA FCORHIQRAZOCJR 283.38015513057974 281.1356_133.2;282.1396_27.1;309.1322_32.5;327.1385_26.2;365.1936_999.0;366.1955_170.7;367.2003_41.6;369.1521_74.9;383.2048_29.1 9 11 1149 1149_CNP0255231 0.7249016098138279 0.6541059597669341 InChI=1S/C22H35O6P/c1-13-11-19-17-6-5-15-12-16(28-29(25,26)27)7-9-20(15,3)18(17)8-10-21(19,4)22(13,24)14(2)23/h5,13,16-19,24H,6-12H2,1-4H3,(H2,25,26,27)/p-2 796.0;683.0;683.0;783.0;1144.0;448.0 2 309.1322:[C]1[C]=C2[C][C]([C][C]C2([C])[C]3[C][C][C]([C])[C][C]13)OP([O-])([O-])=O;365.1936:[C]1[C]=C2[C][C]([C][C]C2([C])[C]3[C][C]C4([C])[C]([C][C]([C])[C]4[O])[C]13)O[P]([O-])=O;366.1955:[C]1[C]=C2[C][C]([C][C]C2([C])[C]3[C][C]C4([C])[C]([C][C]([C])[C]4[O])[C]13)O[P]([O-])=O;367.2003:[C]1[C]=C2[C][C]([C][C]C2([C])[C]3[C][C]C4([C])[C]([C][C]([C])[C]4[O])[C]13)O[P]([O-])=O;369.1521:[C]1[C]=C2[C][C]([C][C]C2([C])[C]3[C][C]C([C])([C][C]13)[C]([C]=O)[O])OP([O-])([O-])=O;383.2048:[C]1[C]=C2[C][C]([C][C]C2([C])[C]3[C][C]C4([C])[C]([C][C]([C])[C]4[O])[C]13)OP([O-])([O-])=O 424.20257256582 CNP0326086 C22H33O6P-2 309.1322:[C16H23O4P-H]+;365.1936:[C20H30O4P]+;366.1955:[C20H30O4P]+H+;367.2003:[C20H30O4P+H]+H+;369.1521:[C18H24O6P+H]+H+;383.2048:[C20H30O5P+H]+H+ UHFFFAOYSA FKBKGSILHZSWAK 277.50334943842705 309.1322_32.5;365.1936_999.0;366.1955_170.7;367.2003_41.6;369.1521_74.9;383.2048_29.1 6 11 1149 1149_CNP0326086 0.777593449638499 0.6440486164541869 InChI=1S/C23H33ClO5/c1-14(10-7-13-23(4,5)29)8-6-9-15(2)11-12-17-20(25)18(22(27)28)16(3)19(24)21(17)26/h8,11,25-26,29H,6-7,9-10,12-13H2,1-5H3,(H,27,28) 1160.0;1572.0;1572.0;1191.0;1772.0;696.0;796.0;896.0;1772.0 2 279.0379:[C][C][C][C]=[C][C]c1c(c(c([C])c(c1[O])Cl)C(=O)[O])[O];281.1356:[C]([C][C]C([C])=[C][C]c([c][O])c(c([c][C])Cl)[O])=C([C])[C];282.1396:[C]([C][C]C([C])=[C][C]c([c][O])c([c]Cl)[O])=C([C])[C][C][C];309.1322:[C]([C][C]C([C])=[C][C]c1c(c(c([C])c(c1[O])Cl)[C][O])[O])=[C][C];327.1385:[C]([C][C]C([C])=[C][C]c(c([c]C(=O)[O])[O])c([c]Cl)[O])=C([C])[C][C];365.1936:[C]([C][C]C([C])=[C][C]c1c([c]c([C])c(c1[O])Cl)[O])=C([C])[C][C][C][C]([C])[O];366.1955:[C]([C][C]C([C])=[C][C]c1c([c]c([C])c(c1[O])Cl)[O])=C([C])[C][C][C][C]([C])[O];367.2003:[C]([C][C]C([C])=[C][C]c1c([c]c([C])c(c1[O])Cl)[O])=C([C])[C][C][C][C]([C])[O];383.2048:[C]([C][C]C([C])=[C][C][c]c(c(c([C])[c]C(=O)[O])Cl)[O])=[C][C][C][C]C([C])([C])[O] 424.201651836 CNP0354893 C23H33ClO5 279.0379:[C14H14ClO4-2H]+;281.1356:[C16H21ClO2]+H+;282.1396:[C16H22ClO2]+H+;309.1322:[C17H20ClO3+H]+H+;327.1385:[C17H21ClO4+2H]+H+;365.1936:[C21H29ClO3]+H+;366.1955:[C21H29ClO3+H]+H+;367.2003:[C21H29ClO3+2H]+H+;383.2048:[C21H29ClO4+2H]+H+ UHFFFAOYSA YCTOLKGEIMWJTN 273.2365385126652 279.0379_16.7;281.1356_133.2;282.1396_27.1;309.1322_32.5;327.1385_26.2;365.1936_999.0;366.1955_170.7;367.2003_41.6;383.2048_29.1 9 11 1149 1149_CNP0354893 0.7686020166565821 0.6425262394921086 InChI=1S/C23H28N4O4/c1-14(2)24-23(30)25-19-8-9-20-17-10-15(12-27(20)22(19)29)11-26(13-17)21(28)16-4-6-18(31-3)7-5-16/h4-9,14-15,17H,10-13H2,1-3H3,(H2,24,25,30) 1420.0;1017.0;665.0;1572.0;1013.0;1113.0;1213.0;865.0;1101.0 2 281.1356:[c]1[c]c([c][c][c]1)C(N2[C][C]3[C][C]([C]2)c([c][c])n([C]3)c=O)=O;282.1396:[c]1[c]c([c][c]c1O[C])C(N2[C][C]3[C][C]([C]2)c([c][c])n[C]3)=O;309.1322:[c]1[c]c([c][c]c1[O])C(N2[C][C]3[C][C]([C]2)c4[c][c][c]c(n4[C]3)=O)=O;327.1385:[c]1[c]c(c(n2[C][C]3[C][C]([C]N([C]3)C([c][c])=O)c12)=O)[N]C(=N[C][C])[O];365.1936:[c]1[c]c([c][c][c]1)C(N2[C][C]3[C][C]([C]2)c([c][c][c][N]C(=N[C]([C])[C])[O])n[C]3)=O;366.1955:[c]1[c]c([c][c][c]1)C(N2[C][C]3[C][C]([C]2)c([c][c][c][N]C(=N[C]([C])[C])[O])n[C]3)=O;367.2003:[c]1[c]c([c][c][c]1)C(N2[C][C]3[C][C]([C]2)c([c][c][c][N]C(=N[C]([C])[C])[O])n[C]3)=O;369.1521:[c]1[c]c([c][c]c1[O])C(N2[C][C]3[C][C]([C]2)c4[c][c]c(c(n4[C]3)=O)[N]C(=[N])[O])=O;383.2048:[c]1[c]c([c][c]c1O[C])C(N2[C][C]3[C][C]([C]2)c([c][c][c][N]C(=N[C][C])[O])n[C]3)=O 424.211055376 CNP0038150 C23H28N4O4 281.1356:[C17H15N2O2+H]+H+;282.1396:[C17H19N2O2-H]+;309.1322:[C18H16N2O3]+H+;327.1385:[C17H19N4O3]+;365.1936:[C21H24N4O2]+H+;366.1955:[C21H24N4O2+H]+H+;367.2003:[C21H24N4O2+2H]+H+;369.1521:[C19H18N4O4+2H]+H+;383.2048:[C21H25N4O3+H]+H+ UHFFFAOYSA TYEBEAKPXRQGSN 272.5906726559542 281.1356_133.2;282.1396_27.1;309.1322_32.5;327.1385_26.2;365.1936_999.0;366.1955_170.7;367.2003_41.6;369.1521_74.9;383.2048_29.1 9 11 1149 1149_CNP0038150 0.6937059697451367 0.6404268528925261 InChI=1S/C23H28N4O4/c1-23(2,3)31-22(29)26-18(20(28)25-17-10-8-12-24-21(17)30-5)13-15-14-27(4)19-11-7-6-9-16(15)19/h6-12,14,18H,13H2,1-5H3,(H,25,28)(H,26,29) 348.0;448.0;1018.0;1684.0;1685.0;1325.0;1225.0;460.0;1325.0 2 281.1356:[c]1[c][c]nc(c1N=C([C]N=C([O])OC([C])([C])[C])[O])O[C];282.1396:[c]1[c][c]nc(c1N=C([C]N=C([O])OC([C])([C])[C])[O])O[C];309.1322:[c]1[c][c]c2c([C][C](C(=Nc3[c][c][c]nc3O[C])[O])[N])[c]nc2[c]1;327.1385:[c]1[c][c]nc(c1N=C([C]([C]c2[c]n([C])c([c][c])[c]2)N=[C][O])[O])O[C];365.1936:[c]1[c][c]c2c([C][C]([C]=N[c][c][c][c][n])N=C([O])OC([C])([C])[C])[c]n([C])c2[c]1;366.1955:[c]1[c][c]c2c([C][C](C(=N[c][c][c][c])[O])N=C([O])OC([C])([C])[C])[c]n([C])c2[c]1;367.2003:[c]1[c][c]c2c([C][C](C(=N[c][c][c][c])[O])N=C([O])OC([C])([C])[C])[c]n([C])c2[c]1;369.1521:[c]1[c][c]c2c([C][C](C(=Nc3[c][c][c]nc3O[C])[O])N=C([O])[O])[c]n([C])c2[c]1;383.2048:[c]1[c][c]c2c([C][C](C(=N[c][c][c][c][n])[O])N=C([O])OC([C])([C])[C])[c]n([C])c2[c]1 424.2110553760001 CNP0222582 C23H28N4O4 281.1356:[C13H18N3O4]+H+;282.1396:[C13H18N3O4+H]+H+;309.1322:[C17H15N4O2+H]+H+;327.1385:[C17H17N4O3+H]+H+;365.1936:[C21H23N4O2+H]+H+;366.1955:[C21H25N3O3-H]+;367.2003:[C21H25N3O3]+;369.1521:[C19H19N4O4+H]+H+;383.2048:[C21H25N4O3+H]+H+ UHFFFAOYSA PAXRUTKIEYQYDJ 271.7000114344024 281.1356_133.2;282.1396_27.1;309.1322_32.5;327.1385_26.2;365.1936_999.0;366.1955_170.7;367.2003_41.6;369.1521_74.9;383.2048_29.1 9 11 1149 1149_CNP0222582 0.6896377455162206 0.6404268528925261 InChI=1S/C23H28N4O4/c1-23(2,3)31-22(29)26-18(21(28)25-16-10-11-20(30-5)24-13-16)12-15-14-27(4)19-9-7-6-8-17(15)19/h6-11,13-14,18H,12H2,1-5H3,(H,25,28)(H,26,29) 348.0;448.0;1018.0;1684.0;1685.0;1325.0;1225.0;460.0;1325.0 2 281.1356:[c]1[c]c([c]nc1O[C])N=C([C]N=C([O])OC([C])([C])[C])[O];282.1396:[c]1[c]c([c]nc1O[C])N=C([C]N=C([O])OC([C])([C])[C])[O];309.1322:[c]1[c][c]c2c([C][C](C(=Nc3[c][c]c(n[c]3)O[C])[O])[N])[c]nc2[c]1;327.1385:[c]([c])c1[c]c([C][C](C(=Nc2[c][c]c(n[c]2)O[C])[O])N=[C][O])[c]n1[C];365.1936:[c]1[c][c]c2c([C][C]([C]=Nc([c][c])[c][n])N=C([O])OC([C])([C])[C])[c]n([C])c2[c]1;366.1955:[c]1[c][c]c2c([C][C](C(=Nc([c][c])[c])[O])N=C([O])OC([C])([C])[C])[c]n([C])c2[c]1;367.2003:[c]1[c][c]c2c([C][C](C(=Nc([c][c])[c])[O])N=C([O])OC([C])([C])[C])[c]n([C])c2[c]1;369.1521:[c]1[c][c]c2c([C][C](C(=Nc3[c][c]c(n[c]3)O[C])[O])N=C([O])[O])[c]n([C])c2[c]1;383.2048:[c]1[c][c]c2c([C][C](C(=Nc([c][c])[c][n])[O])N=C([O])OC([C])([C])[C])[c]n([C])c2[c]1 424.2110553760001 CNP0410518 C23H28N4O4 281.1356:[C13H18N3O4]+H+;282.1396:[C13H18N3O4+H]+H+;309.1322:[C17H15N4O2+H]+H+;327.1385:[C17H17N4O3+H]+H+;365.1936:[C21H23N4O2+H]+H+;366.1955:[C21H25N3O3-H]+;367.2003:[C21H25N3O3]+;369.1521:[C19H19N4O4+H]+H+;383.2048:[C21H25N4O3+H]+H+ UHFFFAOYSA PTOKKWQSVZTFKV 271.7000114344024 281.1356_133.2;282.1396_27.1;309.1322_32.5;327.1385_26.2;365.1936_999.0;366.1955_170.7;367.2003_41.6;369.1521_74.9;383.2048_29.1 9 11 1149 1149_CNP0410518 0.6891529244991532 0.631357862088217 InChI=1S/C25H29NO5/c1-15-7-5-6-12-26(15)14-19-20(27)10-9-18-16(2)23(25(28)31-24(18)19)17-8-11-21(29-3)22(13-17)30-4/h8-11,13,15,27H,5-7,12,14H2,1-4H3/p+1 1584.0;1584.0;1672.0;1530.0;1056.0;1056.0;1156.0;653.0;1156.0 2 281.1356:[C]1[C][C][C]([C])[N+]([C]1)[C]c2[c][c][c]c3c([C])c(-[c])c(=O)oc32;282.1396:[C]1[C][C][C]([C])[N+]([C]1)[C]c2[c][c][c]c3c([C])c(-[c])c(=O)oc32;309.1322:[C]1[C][C][C][N+]([C]1)[C]c2c([c][c]c3c([C])c(-[c][c][c])c(=O)oc32)[O];327.1385:[c]1[c]c(c([C])c(-c2[c][c]c(c([c]2)O[C])O[C])c=O)[c]c([C][N+])c1[O];365.1936:[C]1[C][C][C][N+]([C]1)[C]c2c([c][c]c(c([C])[c]-c3[c][c]c(c([c]3)O[C])O[C])[c]2)[O];366.1955:[C]1[C][C][C][N+]([C]1)[C]c2c([c][c]c(c([C])[c]-c3[c][c]c(c([c]3)O[C])O[C])[c]2)[O];367.2003:[C]1[C][C][C][N+]([C]1)[C]c2c([c][c]c(c([C])[c]-c3[c][c]c(c([c]3)O[C])O[C])[c]2)[O];369.1521:[c]1[c]c2c([C])c(-c3[c][c]c(c([c]3)O[C])O[C])c(=O)oc2c([C][N+][C][C])c1[O];383.2048:[C]1[C][C][C][N+]([C]1)[C]c2c([c][c]c(c([C])[c]-c3[c][c]c(c([c]3)O[C])O[C])c2o)[O] 424.21184948008994 CNP0024569 C25H30NO5+ 281.1356:[C18H19NO2]+;282.1396:[C18H19NO2]+H+;309.1322:[C19H20NO3-H]+;327.1385:[C19H18NO4+2H]+H+;365.1936:[C23H27NO3]+;366.1955:[C23H27NO3]+H+;367.2003:[C23H27NO3+H]+H+;369.1521:[C21H22NO5]+H+;383.2048:[C23H27NO4+H]+H+ UHFFFAOYSA NKCAKSDLHCAXOG 267.8525073922152 281.1356_133.2;282.1396_27.1;309.1322_32.5;327.1385_26.2;365.1936_999.0;366.1955_170.7;367.2003_41.6;369.1521_74.9;383.2048_29.1 9 11 1149 1149_CNP0024569 0.6896777205595495 0.631357862088217 InChI=1S/C25H29NO5/c1-16-18-9-10-20(27)19(15-26-12-6-4-5-7-13-26)24(18)31-25(28)23(16)17-8-11-21(29-2)22(14-17)30-3/h8-11,14,27H,4-7,12-13,15H2,1-3H3/p+1 1584.0;1584.0;1672.0;1530.0;1056.0;1056.0;1156.0;653.0;1156.0 2 281.1356:[C]1[C][C][C][N+]([C][C]1)[C]c2[c][c][c]c3c([C])c(-[c])c(=O)oc32;282.1396:[C]1[C][C][C][N+]([C][C]1)[C]c2[c][c][c]c3c([C])c(-[c])c(=O)oc32;309.1322:[C]1[C][C][C][N+]([C][C]1)[C]c2c([c][c]c3[c]c(-[c][c][c])c(=O)oc32)[O];327.1385:[c]1[c]c(c([C])c(-c2[c][c]c(c([c]2)O[C])O[C])c=O)[c]c([C][N+])c1[O];365.1936:[C]1[C][C][C][N+]([C][C]1)[C]c2c([c][c]c([c][c]-c3[c][c]c(c([c]3)O[C])O[C])[c]2)[O];366.1955:[C]1[C][C][C][N+]([C][C]1)[C]c2c([c][c]c([c][c]-c3[c][c]c(c([c]3)O[C])O[C])[c]2)[O];367.2003:[C]1[C][C][C][N+]([C][C]1)[C]c2c([c][c]c([c][c]-c3[c][c]c(c([c]3)O[C])O[C])[c]2)[O];369.1521:[c]1[c]c2c([C])c(-c3[c][c]c(c([c]3)O[C])O[C])c(=O)oc2c([C][N+][C][C])c1[O];383.2048:[C]1[C][C][C][N+]([C][C]1)[C]c2c([c][c]c([c][c]-c3[c][c]c(c([c]3)O[C])O[C])c2o)[O] 424.21184948008994 CNP0024736 C25H30NO5+ 281.1356:[C18H19NO2]+;282.1396:[C18H19NO2]+H+;309.1322:[C19H20NO3-H]+;327.1385:[C19H18NO4+2H]+H+;365.1936:[C23H27NO3]+;366.1955:[C23H27NO3]+H+;367.2003:[C23H27NO3+H]+H+;369.1521:[C21H22NO5]+H+;383.2048:[C23H27NO4+H]+H+ UHFFFAOYSA YRJDRQQMQXYMGW 267.8525073922152 281.1356_133.2;282.1396_27.1;309.1322_32.5;327.1385_26.2;365.1936_999.0;366.1955_170.7;367.2003_41.6;369.1521_74.9;383.2048_29.1 9 11 1149 1149_CNP0024736 0.6895903240886915 0.631357862088217 InChI=1S/C25H29NO5/c1-15-9-11-26(12-10-15)14-19-20(27)7-6-18-16(2)23(25(28)31-24(18)19)17-5-8-21(29-3)22(13-17)30-4/h5-8,13,15,27H,9-12,14H2,1-4H3/p+1 1584.0;1584.0;1672.0;1530.0;1056.0;1056.0;1156.0;653.0;1156.0 2 281.1356:[c]1[c]c2c([C])c(-[c])c(=O)oc2c([C][N+]3[C][C][C]([C])[C][C]3)[c]1;282.1396:[c]1[c]c2c([C])c(-[c])c(=O)oc2c([C][N+]3[C][C][C]([C])[C][C]3)[c]1;309.1322:[c]1[c]c2c([C])c(-[c][c][c])c(=O)oc2c([C][N+]3[C][C][C][C][C]3)c1[O];327.1385:[c]1[c]c(c([C])c(-c2[c][c]c(c([c]2)O[C])O[C])c=O)[c]c([C][N+])c1[O];365.1936:[c]1[c]c(c([C])[c]-c2[c][c]c(c([c]2)O[C])O[C])[c]c([C][N+]3[C][C][C][C][C]3)c1[O];366.1955:[c]1[c]c(c([C])[c]-c2[c][c]c(c([c]2)O[C])O[C])[c]c([C][N+]3[C][C][C][C][C]3)c1[O];367.2003:[c]1[c]c(c([C])[c]-c2[c][c]c(c([c]2)O[C])O[C])[c]c([C][N+]3[C][C][C][C][C]3)c1[O];369.1521:[c]1[c]c2c([C])c(-c3[c][c]c(c([c]3)O[C])O[C])c(=O)oc2c([C][N+][C][C])c1[O];383.2048:[c]1[c]c(c([C])[c]-c2[c][c]c(c([c]2)O[C])O[C])c(c([C][N+]3[C][C][C][C][C]3)c1[O])o 424.21184948008994 CNP0201153 C25H30NO5+ 281.1356:[C18H19NO2]+;282.1396:[C18H19NO2]+H+;309.1322:[C19H20NO3-H]+;327.1385:[C19H18NO4+2H]+H+;365.1936:[C23H27NO3]+;366.1955:[C23H27NO3]+H+;367.2003:[C23H27NO3+H]+H+;369.1521:[C21H22NO5]+H+;383.2048:[C23H27NO4+H]+H+ UHFFFAOYSA DIADNEOKMMZYED 267.8525073922152 281.1356_133.2;282.1396_27.1;309.1322_32.5;327.1385_26.2;365.1936_999.0;366.1955_170.7;367.2003_41.6;369.1521_74.9;383.2048_29.1 9 11 1149 1149_CNP0201153 0.6892574088841098 0.631357862088217 InChI=1S/C25H29NO5/c1-15-6-5-11-26(13-15)14-19-20(27)9-8-18-16(2)23(25(28)31-24(18)19)17-7-10-21(29-3)22(12-17)30-4/h7-10,12,15,27H,5-6,11,13-14H2,1-4H3/p+1 1584.0;1584.0;1672.0;1530.0;1056.0;1056.0;1156.0;653.0;1156.0 2 281.1356:[C]1[C][C][N+]([C][C]1[C])[C]c2[c][c][c]c3c([C])c(-[c])c(=O)oc32;282.1396:[C]1[C][C][N+]([C][C]1[C])[C]c2[c][c][c]c3c([C])c(-[c])c(=O)oc32;309.1322:[C]1[C][C][N+]([C][C]1)[C]c2c([c][c]c3c([C])c(-[c][c][c])c(=O)oc32)[O];327.1385:[c]1[c]c(c([C])c(-c2[c][c]c(c([c]2)O[C])O[C])c=O)[c]c([C][N+])c1[O];365.1936:[C]1[C][C][N+]([C][C]1)[C]c2c([c][c]c(c([C])[c]-c3[c][c]c(c([c]3)O[C])O[C])[c]2)[O];366.1955:[C]1[C][C][N+]([C][C]1)[C]c2c([c][c]c(c([C])[c]-c3[c][c]c(c([c]3)O[C])O[C])[c]2)[O];367.2003:[C]1[C][C][N+]([C][C]1)[C]c2c([c][c]c(c([C])[c]-c3[c][c]c(c([c]3)O[C])O[C])[c]2)[O];369.1521:[c]1[c]c2c([C])c(-c3[c][c]c(c([c]3)O[C])O[C])c(=O)oc2c([C][N+][C][C])c1[O];383.2048:[C]1[C][C][N+]([C][C]1)[C]c2c([c][c]c(c([C])[c]-c3[c][c]c(c([c]3)O[C])O[C])c2o)[O] 424.21184948008994 CNP0410920 C25H30NO5+ 281.1356:[C18H19NO2]+;282.1396:[C18H19NO2]+H+;309.1322:[C19H20NO3-H]+;327.1385:[C19H18NO4+2H]+H+;365.1936:[C23H27NO3]+;366.1955:[C23H27NO3]+H+;367.2003:[C23H27NO3+H]+H+;369.1521:[C21H22NO5]+H+;383.2048:[C23H27NO4+H]+H+ UHFFFAOYSA IHWFOAYDZVFPCD 267.8525073922152 281.1356_133.2;282.1396_27.1;309.1322_32.5;327.1385_26.2;365.1936_999.0;366.1955_170.7;367.2003_41.6;369.1521_74.9;383.2048_29.1 9 11 1149 1149_CNP0410920 0.6892574088841098 0.6312850253376655 InChI=1S/C25H29NO5/c1-16-18-9-10-21(27)20(15-26-12-6-4-5-7-13-26)24(18)31-25(28)23(16)19-14-17(29-2)8-11-22(19)30-3/h8-11,14,27H,4-7,12-13,15H2,1-3H3/p+1 1584.0;1584.0;1684.0;1530.0;1056.0;1056.0;1156.0;653.0;1156.0 2 281.1356:[C]1[C][C][C][N+]([C][C]1)[C]c2[c][c][c]c3c([C])c(-[c])c(=O)oc32;282.1396:[C]1[C][C][C][N+]([C][C]1)[C]c2[c][c][c]c3c([C])c(-[c])c(=O)oc32;309.1322:[C]1[C][C][C][N+]([C][C]1)[C]c2c([c][c]c3c([C])c(-[c][c])c(=O)oc32)[O];327.1385:[c]1[c]c(c([C])c(-c2[c]c([c][c]c2O[C])O[C])c=O)[c]c([C][N+])c1[O];365.1936:[C]1[C][C][C][N+]([C][C]1)[C]c2c([c][c]c([c][c]-c3[c]c([c][c]c3O[C])O[C])[c]2)[O];366.1955:[C]1[C][C][C][N+]([C][C]1)[C]c2c([c][c]c([c][c]-c3[c]c([c][c]c3O[C])O[C])[c]2)[O];367.2003:[C]1[C][C][C][N+]([C][C]1)[C]c2c([c][c]c([c][c]-c3[c]c([c][c]c3O[C])O[C])[c]2)[O];369.1521:[c]1[c]c2c([C])c(-c3[c]c([c][c]c3O[C])O[C])c(=O)oc2c([C][N+][C][C])c1[O];383.2048:[C]1[C][C][C][N+]([C][C]1)[C]c2c([c][c]c([c][c]-c3[c]c([c][c]c3O[C])O[C])c2o)[O] 424.21184948008994 CNP0066489 C25H30NO5+ 281.1356:[C18H19NO2]+;282.1396:[C18H19NO2]+H+;309.1322:[C19H20NO3-H]+;327.1385:[C19H18NO4+2H]+H+;365.1936:[C23H27NO3]+;366.1955:[C23H27NO3]+H+;367.2003:[C23H27NO3+H]+H+;369.1521:[C21H22NO5]+H+;383.2048:[C23H27NO4+H]+H+ UHFFFAOYSA QTDOGLUBOOLBGV 267.8216065237268 281.1356_133.2;282.1396_27.1;309.1322_32.5;327.1385_26.2;365.1936_999.0;366.1955_170.7;367.2003_41.6;369.1521_74.9;383.2048_29.1 9 11 1149 1149_CNP0066489 0.6892721324490526 0.6271074189807774 InChI=1S/C23H28N4O4/c1-25(2)14-21(28)24-19-8-9-20-17-10-15(12-27(20)23(19)30)11-26(13-17)22(29)16-4-6-18(31-3)7-5-16/h4-9,15,17H,10-14H2,1-3H3,(H,24,28) 1420.0;1017.0;665.0;1529.0;1013.0;1113.0;1213.0;1570.0;1058.0 2 281.1356:[c]1[c]c([c][c][c]1)C(N2[C][C]3[C][C]([C]2)c([c][c])n([C]3)c=O)=O;282.1396:[c]1[c]c([c][c]c1O[C])C(N2[C][C]3[C][C]([C]2)c([c][c])n[C]3)=O;309.1322:[c]1[c]c([c][c]c1[O])C(N2[C][C]3[C][C]([C]2)c4[c][c][c]c(n4[C]3)=O)=O;327.1385:[c]1[c]c(c(n2[C][C]3[C][C]([C]N([C]3)C([c][c])=O)c12)=O)N=C([C][N][C])[O];365.1936:[c]1[c]c([c][c][c]1)C(N2[C][C]3[C][C]([C]2)c([c][c][c]N=C([C]N([C])[C])[O])n[C]3)=O;366.1955:[c]1[c]c([c][c][c]1)C(N2[C][C]3[C][C]([C]2)c([c][c][c]N=C([C]N([C])[C])[O])n[C]3)=O;367.2003:[c]1[c]c([c][c][c]1)C(N2[C][C]3[C][C]([C]2)c([c][c][c]N=C([C]N([C])[C])[O])n[C]3)=O;369.1521:[c]([c]c([c])C([N][C][C]c1[c][c]c(c(n1)=O)N=C([C]N([C])[C])[O])=O)c([c])O[C];383.2048:[c]1[c]c([c][c]c1O[C])C(N2[C][C]3[C][C]([C]2)c([c][c][c]N=C([C][N][C])[O])n[C]3)=O 424.2110553760001 CNP0012008 C23H28N4O4 281.1356:[C17H15N2O2+H]+H+;282.1396:[C17H19N2O2-H]+;309.1322:[C18H16N2O3]+H+;327.1385:[C17H19N4O3]+;365.1936:[C21H24N4O2]+H+;366.1955:[C21H24N4O2+H]+H+;367.2003:[C21H24N4O2+2H]+H+;369.1521:[C19H21N4O4]+;383.2048:[C21H25N4O3+H]+H+ UHFFFAOYSA OCOHSFFTYLYAMA 266.04926407773405 281.1356_133.2;282.1396_27.1;309.1322_32.5;327.1385_26.2;365.1936_999.0;366.1955_170.7;367.2003_41.6;369.1521_74.9;383.2048_29.1 9 11 1149 1149_CNP0012008 0.6856632018372204 0.6270105804445295 InChI=1S/C25H29NO5/c1-16-23(17-8-11-21(29-2)22(14-17)30-3)24(28)18-9-10-20(27)19(25(18)31-16)15-26-12-6-4-5-7-13-26/h8-11,14,27H,4-7,12-13,15H2,1-3H3/p+1 1584.0;1584.0;1672.0;1530.0;1056.0;1156.0;1256.0;653.0;1072.0 2 281.1356:[C]1[C][C][C][N+]([C][C]1)[C]c2[c][c][c]c3c(c(c([C])oc32)-[c])=O;282.1396:[C]1[C][C][C][N+]([C][C]1)[C]c2[c][c][c]c3c(c(c([C])oc32)-[c])=O;309.1322:[C]1[C][C][C][N+]([C][C]1)[C]c2c([c][c]c3c(c([c]oc32)-[c][c][c])=O)[O];327.1385:[c]1[c]c(c(c([c][C])-c2[c][c]c(c([c]2)O[C])O[C])=O)[c]c([C][N+])c1[O];365.1936:[C]1[C][C][C][N+]([C][C]1)[C]c2c([c][c][c]c2oc([C])[c]-c3[c][c][c]c([c]3)O[C])[O];366.1955:[C]1[C][C][C][N+]([C][C]1)[C]c2c([c][c][c]c2oc([C])[c]-c3[c][c][c]c([c]3)O[C])[O];367.2003:[C]1[C][C][C][N+]([C][C]1)[C]c2c([c][c][c]c2oc([C])[c]-c3[c][c][c]c([c]3)O[C])[O];369.1521:[c]1[c]c2c(c(c([C])oc2c([C][N+][C][C])c1[O])-c3[c][c]c(c([c]3)O[C])O[C])=O;383.2048:[C]1[C][C][C][N+]([C][C]1)[C]c2c([c][c]c(c([c]-c3[c][c]c(c([c]3)O[C])O[C])=O)[c]2)[O] 424.21184948009 CNP0051862 C25H30NO5+ 281.1356:[C18H19NO2]+;282.1396:[C18H19NO2]+H+;309.1322:[C19H20NO3-H]+;327.1385:[C19H18NO4+2H]+H+;365.1936:[C23H26NO3]+H+;366.1955:[C23H26NO3+H]+H+;367.2003:[C23H26NO3+2H]+H+;369.1521:[C21H22NO5]+H+;383.2048:[C23H27NO4+H]+H+ UHFFFAOYSA HFHSMLHVKGDRMN 266.0081804921739 281.1356_133.2;282.1396_27.1;309.1322_32.5;327.1385_26.2;365.1936_999.0;366.1955_170.7;367.2003_41.6;369.1521_74.9;383.2048_29.1 9 11 1149 1149_CNP0051862 0.6860280465026246 0.6270105804445295 InChI=1S/C25H29NO5/c1-15-9-11-26(12-10-15)14-19-20(27)7-6-18-24(28)23(16(2)31-25(18)19)17-5-8-21(29-3)22(13-17)30-4/h5-8,13,15,27H,9-12,14H2,1-4H3/p+1 1584.0;1584.0;1672.0;1530.0;1056.0;1156.0;1256.0;653.0;1072.0 2 281.1356:[c]1[c]c2c(c(c([C])oc2c([C][N+]3[C][C][C]([C])[C][C]3)[c]1)-[c])=O;282.1396:[c]1[c]c2c(c(c([C])oc2c([C][N+]3[C][C][C]([C])[C][C]3)[c]1)-[c])=O;309.1322:[c]1[c]c2c(c(c([C])oc2c([C][N+]3[C][C][C][C][C]3)c1[O])-[c][c][c])=O;327.1385:[c]1[c]c(c(c([c][C])-c2[c][c]c(c([c]2)O[C])O[C])=O)[c]c([C][N+])c1[O];365.1936:[c]1[c][c]c(c([C][N+]2[C][C][C]([C])[C][C]2)c1[O])oc([C])[c]-c3[c][c][c]c([c]3)O[C];366.1955:[c]1[c][c]c(c([C][N+]2[C][C][C]([C])[C][C]2)c1[O])oc([C])[c]-c3[c][c][c]c([c]3)O[C];367.2003:[c]1[c][c]c(c([C][N+]2[C][C][C]([C])[C][C]2)c1[O])oc([C])[c]-c3[c][c][c]c([c]3)O[C];369.1521:[c]1[c]c2c(c(c([C])oc2c([C][N+][C][C])c1[O])-c3[c][c]c(c([c]3)O[C])O[C])=O;383.2048:[c]1[c]c(c([c]-c2[c][c]c(c([c]2)O[C])O[C])=O)[c]c([C][N+]3[C][C][C]([C])[C][C]3)c1[O] 424.21184948009 CNP0098877 C25H30NO5+ 281.1356:[C18H19NO2]+;282.1396:[C18H19NO2]+H+;309.1322:[C19H20NO3-H]+;327.1385:[C19H18NO4+2H]+H+;365.1936:[C23H26NO3]+H+;366.1955:[C23H26NO3+H]+H+;367.2003:[C23H26NO3+2H]+H+;369.1521:[C21H22NO5]+H+;383.2048:[C23H27NO4+H]+H+ UHFFFAOYSA GVDOWTXYHZFDNZ 266.0081804921739 281.1356_133.2;282.1396_27.1;309.1322_32.5;327.1385_26.2;365.1936_999.0;366.1955_170.7;367.2003_41.6;369.1521_74.9;383.2048_29.1 9 11 1149 1149_CNP0098877 0.6856836369448395 0.624818660445703 InChI=1S/C21H32N2O5S/c1-3-16-15-23(29(26,27)20-6-4-19(28-2)5-7-20)13-8-17(16)14-21(25)22-11-9-18(24)10-12-22/h4-7,16-18,24H,3,8-15H2,1-2H3 870.0;970.0;827.0;1506.0;1218.0;1318.0;1418.0;653.0;1324.0 2 281.1356:[C]([C])[C]1[C]N([C][C][C]1[C])S(c2[c][c]c([c][c]2)O[C])=O;282.1396:[C]([C])[C]1[C]N([C][C][C]1[C])S(c2[c][c]c([c][c]2)O[C])=O;309.1322:[C]([C])[C]1[C]N([C][C][C]1[C][C]=O)S(c2[c][c]c([c][c]2)O[C])=O;327.1385:[C]([C])[C]([C]N([C])S(c1[c][c]c([c][c]1)O[C])(=O)=O)[C][C]C([N])=O;365.1936:[C]([C])[C]1[C]N([C][C][C]1[C]C(N([C])[C][C])=O)S(c2[c][c]c([c][c]2)O[C])=O;366.1955:[C]([C])[C]1[C]N([C][C][C]1[C]C(N([C])[C][C])=O)S(c2[c][c]c([c][c]2)O[C])=O;367.2003:[C]([C])[C]1[C]N([C][C][C]1[C]C(N([C])[C][C])=O)S(c2[c][c]c([c][c]2)O[C])=O;369.1521:[c]1[c]c([c][c]c1S([N][C][C][C][C]C(N2[C][C][C]([C][C]2)[O])=O)(=O)=O)O[C];383.2048:[C]([C])[C]1[C]N([C][C][C]1[C]C(N2[C][C][C]([C][C]2)[O])=O)S(c([c][c])[c][c])(=O)=O 424.203193124 CNP0234974 C21H32N2O5S 281.1356:[C15H22NO2S]+H+;282.1396:[C15H22NO2S+H]+H+;309.1322:[C16H22NO3S]+H+;327.1385:[C15H20N2O4S+2H]+H+;365.1936:[C19H28N2O3S]+H+;366.1955:[C19H28N2O3S+H]+H+;367.2003:[C19H28N2O3S+2H]+H+;369.1521:[C17H24N2O5S]+H+;383.2048:[C19H29N2O4S+H]+H+ UHFFFAOYSA CAFXEDJZOAZPCT 265.0782621321697 281.1356_133.2;282.1396_27.1;309.1322_32.5;327.1385_26.2;365.1936_999.0;366.1955_170.7;367.2003_41.6;369.1521_74.9;383.2048_29.1 9 11 1149 1149_CNP0234974 0.6821497686877317 0.6215105855017731 InChI=1S/C25H29NO5/c1-17-20-9-8-19(30-14-13-26-11-5-4-6-12-26)16-22(20)31-25(27)24(17)18-7-10-21(28-2)23(15-18)29-3/h7-10,15-16H,4-6,11-14H2,1-3H3/p+1 2144.0;2044.0;1672.0;1920.0;1056.0;1056.0;1156.0;653.0;1156.0 2 281.1356:[C]1[C][C][C][N+]([C]1)[C][C]Oc2[c][c]c(c([C])c(-[c])c=O)[c][c]2;282.1396:[C]1[C][C][C][N+]([C]1)[C][C]Oc2[c][c]c(c([C])c(-[c])c=O)[c][c]2;309.1322:[C]1[C][C][C][N+]([C]1)[C][C]Oc2[c][c]c3[c]c(-[c][c][c])c(=O)oc3[c]2;327.1385:[c]1[c]c([c]c2c1c([C])c(-[c][c][c]O[C])c(=O)o2)O[C][C][N+]([C][C])[C];365.1936:[C]1[C][C][C][N+]([C]1)[C][C]Oc2[c][c]c([c][c]-c3[c][c]c(c([c]3)O[C])O[C])[c][c]2;366.1955:[C]1[C][C][C][N+]([C]1)[C][C]Oc2[c][c]c([c][c]-c3[c][c]c(c([c]3)O[C])O[C])[c][c]2;367.2003:[C]1[C][C][C][N+]([C]1)[C][C]Oc2[c][c]c([c][c]-c3[c][c]c(c([c]3)O[C])O[C])[c][c]2;369.1521:[c]1[c]c([c]c2c1c([C])c(-c3[c][c]c(c([c]3)O[C])O[C])c(=O)o2)O[C][C][N+][C];383.2048:[C]1[C][C][C][N+]([C]1)[C][C]Oc2[c][c]c([c][c]-c3[c][c]c(c([c]3)O[C])O[C])c([c]2)o 424.21184948008994 CNP0071282 C25H30NO5+ 281.1356:[C18H21NO2-2H]+;282.1396:[C18H21NO2-H]+;309.1322:[C19H20NO3-H]+;327.1385:[C19H21NO4]+;365.1936:[C23H27NO3]+;366.1955:[C23H27NO3]+H+;367.2003:[C23H27NO3+H]+H+;369.1521:[C21H22NO5]+H+;383.2048:[C23H27NO4+H]+H+ UHFFFAOYSA RZZQKDOHTRTIGR 263.6748169205392 281.1356_133.2;282.1396_27.1;309.1322_32.5;327.1385_26.2;365.1936_999.0;366.1955_170.7;367.2003_41.6;369.1521_74.9;383.2048_29.1 9 11 1149 1149_CNP0071282 0.6854645574749354 0.6211103377339748 InChI=1S/C25H29NO5/c1-17-24(18-7-10-21(28-2)23(15-18)29-3)25(27)20-9-8-19(16-22(20)31-17)30-14-13-26-11-5-4-6-12-26/h7-10,15-16H,4-6,11-14H2,1-3H3/p+1 2144.0;2044.0;1672.0;1306.0;1056.0;1156.0;1256.0;653.0;1072.0 2 281.1356:[C]1[C][C][C][N+]([C]1)[C][C]Oc2[c][c]c([c][c]2)c(c([c][C])-[c])=O;282.1396:[C]1[C][C][C][N+]([C]1)[C][C]Oc2[c][c]c([c][c]2)c(c([c][C])-[c])=O;309.1322:[C]1[C][C][C][N+]([C]1)[C][C]Oc2[c][c]c3c([c]2)o[c]c(-[c][c][c])c3=O;327.1385:[c]1[c]c([c]c([c]1)oc([C])[c]-c2[c][c]c(c([c]2)O[C])O[C])O[C][C][N+];365.1936:[C]1[C][C][C][N+]([C]1)[C][C]Oc2[c][c][c]c([c]2)oc([C])[c]-c3[c][c][c]c([c]3)O[C];366.1955:[C]1[C][C][C][N+]([C]1)[C][C]Oc2[c][c][c]c([c]2)oc([C])[c]-c3[c][c][c]c([c]3)O[C];367.2003:[C]1[C][C][C][N+]([C]1)[C][C]Oc2[c][c][c]c([c]2)oc([C])[c]-c3[c][c][c]c([c]3)O[C];369.1521:[c]1[c]c([c]c2c1c(c(c([C])o2)-c3[c][c]c(c([c]3)O[C])O[C])=O)O[C][C][N+][C];383.2048:[C]1[C][C][C][N+]([C]1)[C][C]Oc2[c][c]c([c][c]2)c([c]-c3[c][c]c(c([c]3)O[C])O[C])=O 424.21184948008994 CNP0026405 C25H30NO5+ 281.1356:[C18H21NO2-2H]+;282.1396:[C18H21NO2-H]+;309.1322:[C19H20NO3-H]+;327.1385:[C19H20NO4]+H+;365.1936:[C23H26NO3]+H+;366.1955:[C23H26NO3+H]+H+;367.2003:[C23H26NO3+2H]+H+;369.1521:[C21H22NO5]+H+;383.2048:[C23H27NO4+H]+H+ UHFFFAOYSA QWMWBRNZQVDFOC 263.50501248058447 281.1356_133.2;282.1396_27.1;309.1322_32.5;327.1385_26.2;365.1936_999.0;366.1955_170.7;367.2003_41.6;369.1521_74.9;383.2048_29.1 9 11 1149 1149_CNP0026405 0.6835295305845197 0.6182823866357413 InChI=1S/C25H29NO5/c1-17-8-10-26(11-9-17)12-13-30-19-5-6-20-23(15-19)31-16-21(25(20)27)18-4-7-22(28-2)24(14-18)29-3/h4-7,14-17H,8-13H2,1-3H3/p+1 2144.0;2044.0;1672.0;1530.0;1056.0;1156.0;1256.0;653.0;1144.0 2 281.1356:[c]1[c]c([c][c]c1c(c([c])-[c])=O)O[C][C][N+]2[C][C][C]([C])[C][C]2;282.1396:[c]1[c]c([c][c]c1c(c([c])-[c])=O)O[C][C][N+]2[C][C][C]([C])[C][C]2;309.1322:[c]1[c]c([c]c2c1c(c([c]o2)-[c][c][c])=O)O[C][C][N+]3[C][C][C][C][C]3;327.1385:[c]1[c]c([c][c]c1c(c([c])-c2[c][c]c(c([c]2)O[C])O[C])=O)O[C][C][N+];365.1936:[c]1[c]c([c]c([c]1)o[c][c]-c2[c][c][c]c([c]2)O[C])O[C][C][N+]3[C][C][C]([C])[C][C]3;366.1955:[c]1[c]c([c]c([c]1)o[c][c]-c2[c][c][c]c([c]2)O[C])O[C][C][N+]3[C][C][C]([C])[C][C]3;367.2003:[c]1[c]c([c]c([c]1)o[c][c]-c2[c][c][c]c([c]2)O[C])O[C][C][N+]3[C][C][C]([C])[C][C]3;369.1521:[c]1[c]c([c]c2c1c(c([c]o2)-c3[c][c]c(c([c]3)O[C])O[C])=O)O[C][C][N+][C][C];383.2048:[c]1[c]c([c]c([c]1)o[c][c]-c2[c][c]c(c([c]2)O[C])O[C])O[C][C][N+]3[C][C][C][C][C]3 424.21184948008994 CNP0022663 C25H30NO5+ 281.1356:[C18H21NO2-2H]+;282.1396:[C18H21NO2-H]+;309.1322:[C19H20NO3-H]+;327.1385:[C19H18NO4+2H]+H+;365.1936:[C23H26NO3]+H+;366.1955:[C23H26NO3+H]+H+;367.2003:[C23H26NO3+2H]+H+;369.1521:[C21H22NO5]+H+;383.2048:[C23H27NO4+H]+H+ UHFFFAOYSA PWYYLHHZKWFBHI 262.305259000143 281.1356_133.2;282.1396_27.1;309.1322_32.5;327.1385_26.2;365.1936_999.0;366.1955_170.7;367.2003_41.6;369.1521_74.9;383.2048_29.1 9 11 1149 1149_CNP0022663 0.6759225980076243 0.6179806406542981 InChI=1S/C25H30NO5/c1-3-4-17-18-11-13-26-21(18)8-7-19(17)25(30)20(12-14-27)22(28)9-5-16-6-10-23(29)24(15-16)31-2/h6-8,10-11,13,15,17,19-20,27,29H,3-5,9,12,14H2,1-2H3/q-1 908.0;808.0;1572.0;1572.0;1191.0;1291.0;1585.0;696.0;1224.0 2 281.1356:[C]([C])[C][C]1c2[c][c][n-]c2[C]=[C][C]1C([C]([C][C])C([C][C])=O)=O;282.1396:[C]([C])[C][C]1c2[c][c][n-]c2[C]=[C][C]1C([C]([C][C])C([C][C])=O)=O;309.1322:[C]1=[C][C]([C]c2[c][c][n-]c12)C([C]([C][C][O])C([C][C]c([c][c])[c])=O)=O;327.1385:[C]1=[C][C]([C]c2[c][c][n-]c12)C([C]([C][C][O])C([C][C][c][c][c]O[C])=O)=O;365.1936:[C]([C])[C][C]1c2[c][c][n-]c2[C]=[C][C]1C([C][C][C][C]c3[c][c]c(c([c]3)O[C])[O])=O;366.1955:[C]([C])[C][C]1c2[c][c][n-]c2[C]=[C][C]1C([C][C][C][C]c3[c][c]c(c([c]3)O[C])[O])=O;367.2003:[C]([C])[C][C]1[c][c][C]=[C][C]1C([C]([C][C])C([C][C]c2[c][c]c(c([c]2)O[C])[O])=O)=O;369.1521:[C](=[C][C]C([C]([C][C][O])C([C][C]c1[c][c]c(c([c]1)O[C])[O])=O)=O)c2[c][c][c][n-]2;383.2048:[C]([C])[C][C]1c2[c][c][n-]c2[C]=[C][C]1C([C]([C][C][O])C([C][C]c([c])[c][c]O[C])=O)=O 424.21294663991 CNP0267740 C25H30NO5- 281.1356:[C18H21NO2-2H]+;282.1396:[C18H21NO2-H]+;309.1322:[C19H19NO3]+;327.1385:[C19H20NO4]+H+;365.1936:[C23H25NO3+H]+H+;366.1955:[C23H25NO3+2H]+H+;367.2003:[C23H26O4]+H+;369.1521:[C21H22NO5]+H+;383.2048:[C23H28NO4]+H+ UHFFFAOYSA GDQJHLOKDSDXEX 262.17724377679923 281.1356_133.2;282.1396_27.1;309.1322_32.5;327.1385_26.2;365.1936_999.0;366.1955_170.7;367.2003_41.6;369.1521_74.9;383.2048_29.1 9 11 1149 1149_CNP0267740 0.7346680015388786 0.6031018794591636 InChI=1S/C22H33ClN2O4/c1-16-9-10-20(27)25(16)21(28)13-18(29-5)12-17(14-23)15-24-19(26)8-6-7-11-22(2,3)4/h9-10,13-14,16H,6-8,11-12,15H2,1-5H3,(H,24,26) 1070.0;958.0;1013.0;1113.0;1213.0;448.0;917.0 2 309.1322:[C]([C][C]C(=N[C]C([C][C]=[C]C([N])=O)=[C]Cl)[O])[C]C([C])([C])[C];327.1385:[C]([C][C]C(=N[C]C([C]C(=[C]C([N])=O)O[C])=[C]Cl)[O])[C][C]([C])[C];365.1936:[C]([C][C]C(=N[C]C([C][C]=[C]C([N][C]([C])[C]=[C])=O)=[C]Cl)[O])[C]C([C])([C])[C];366.1955:[C]([C][C]C(=N[C]C([C][C]=[C]C([N][C]([C])[C]=[C])=O)=[C]Cl)[O])[C]C([C])([C])[C];367.2003:[C]([C][C]C(=N[C]C([C][C]=[C]C([N][C]([C])[C]=[C])=O)=[C]Cl)[O])[C]C([C])([C])[C];369.1521:[C]([C][C]C(=N[C]C([C]C(=[C]C(N1[C]([C])[C]=[C]C1=O)=O)O[C])=[C]Cl)[O])[C];383.2048:[C]([C][C]C(=N[C]C([C]C(=[C]C([N][C]([C])[C])=O)O[C])=[C]Cl)[O])[C]C([C])([C])[C] 424.212885216 CNP0073008 C22H33ClN2O4 309.1322:[C16H23ClN2O2-H]+;327.1385:[C16H24ClN2O3]+;365.1936:[C20H29ClN2O2]+H+;366.1955:[C20H29ClN2O2+H]+H+;367.2003:[C20H29ClN2O2+2H]+H+;369.1521:[C18H24ClN2O4+H]+H+;383.2048:[C20H32ClN2O3]+ UHFFFAOYSA XXFDGELVIZKSQK 255.8649544519695 309.1322_32.5;327.1385_26.2;365.1936_999.0;366.1955_170.7;367.2003_41.6;369.1521_74.9;383.2048_29.1 7 11 1149 1149_CNP0073008 0.6790285120591436 0.5991649086476342 InChI=1S/C23H28N4O4/c1-30-19-7-6-15(9-20(19)31-2)22-17(10-24-25-22)23(29)26-11-14-8-16(13-26)18-4-3-5-21(28)27(18)12-14/h6-7,9-10,14,16,18H,3-5,8,11-13H2,1-2H3,(H,24,25) 2167.0;2067.0;2020.0;1406.0;1113.0;1213.0;1396.0;1156.0;653.0 2 281.1356:[C]1[C][C][C]N2[C][C]3[C][C]([C]N([C]3)C(c4[c]nnc4-[c])=O)[C]12;282.1396:[C]1[C][C][C]N2[C][C]3[C][C]([C]N([C]3)C(c4[c]nnc4-[c])=O)[C]12;309.1322:[c][c]c([c])-c1c([c]nn1)C(N2[C][C]3[C][C]([C]2)[C]N([C]3)C([C])=O)=O;327.1385:[c]1[c]c([c]c(c1O[C])O[C])-c2c([c]nn2)C(N([C][C]([C])[C][N])[C])=O;365.1936:[C]([C][C])[C]1[C]2[C][C]([C]N([C]2)C(c3[c]nnc3-c4[c][c][c]c([c]4)O[C])=O)[C][N]1;366.1955:[C]([C][C])[C]1[C]2[C][C]([C]N([C]2)C(c3[c]nnc3-c4[c][c][c]c([c]4)O[C])=O)[C][N]1;367.2003:[C]([C])[C]1[C]2[C][C]([C]N([C]2)[C]c3[c]nnc3-c4[c][c]c(c([c]4)O[C])O[C])[C][N]1;369.1521:[c]1[c]c([c]c(c1[O])O[C])-c2c([c]nn2)C(N3[C][C]4[C][C]([C]3)[C]N([C]4)[C]=O)=O;383.2048:[C]([C])[C]1[C]2[C][C]([C]N([C]2)C(c3[c]nnc3-c4[c][c]c(c([c]4)O[C])O[C])=O)[C][N]1 424.211055376 CNP0115224 C23H28N4O4 281.1356:[C16H19N4O-2H]+;282.1396:[C16H19N4O-H]+;309.1322:[C17H18N4O2-H]+;327.1385:[C17H20N4O3-H]+;365.1936:[C21H23N4O2+H]+H+;366.1955:[C21H23N4O2+2H]+H+;367.2003:[C21H26N4O2]+H+;369.1521:[C19H19N4O4+H]+H+;383.2048:[C21H26N4O3]+H+ UHFFFAOYSA HFVRIMPWYHIAII 254.19470122995324 281.1356_133.2;282.1396_27.1;309.1322_32.5;327.1385_26.2;365.1936_999.0;366.1955_170.7;367.2003_41.6;369.1521_74.9;383.2048_29.1 9 11 1149 1149_CNP0115224 0.6676596942679681 0.5991649086476342 InChI=1S/C23H28N4O4/c1-30-20-7-6-15(9-21(20)31-2)17-10-18(25-24-17)23(29)26-11-14-8-16(13-26)19-4-3-5-22(28)27(19)12-14/h6-7,9-10,14,16,19H,3-5,8,11-13H2,1-2H3,(H,24,25) 2167.0;2067.0;2020.0;1406.0;1113.0;1213.0;1396.0;1156.0;653.0 2 281.1356:[C]1[C][C][C]N2[C][C]3[C][C]([C]N([C]3)C(c4[c]c(-[c])nn4)=O)[C]12;282.1396:[C]1[C][C][C]N2[C][C]3[C][C]([C]N([C]3)C(c4[c]c(-[c])nn4)=O)[C]12;309.1322:[c][c]c([c])-c1[c]c(C(N2[C][C]3[C][C]([C]2)[C]N([C]3)C([C])=O)=O)nn1;327.1385:[c]1[c]c([c]c(c1O[C])O[C])-c2[c]c(C(N([C][C]([C])[C][N])[C])=O)nn2;365.1936:[C]([C][C])[C]1[C]2[C][C]([C]N([C]2)C(c3[c]c(-c4[c][c][c]c([c]4)O[C])nn3)=O)[C][N]1;366.1955:[C]([C][C])[C]1[C]2[C][C]([C]N([C]2)C(c3[c]c(-c4[c][c][c]c([c]4)O[C])nn3)=O)[C][N]1;367.2003:[C]([C])[C]1[C]2[C][C]([C]N([C]2)[C]c3[c]c(-c4[c][c]c(c([c]4)O[C])O[C])nn3)[C][N]1;369.1521:[c]1[c]c([c]c(c1[O])O[C])-c2[c]c(C(N3[C][C]4[C][C]([C]3)[C]N([C]4)[C]=O)=O)nn2;383.2048:[C]([C])[C]1[C]2[C][C]([C]N([C]2)C(c3[c]c(-c4[c][c]c(c([c]4)O[C])O[C])nn3)=O)[C][N]1 424.211055376 CNP0189046 C23H28N4O4 281.1356:[C16H19N4O-2H]+;282.1396:[C16H19N4O-H]+;309.1322:[C17H18N4O2-H]+;327.1385:[C17H20N4O3-H]+;365.1936:[C21H23N4O2+H]+H+;366.1955:[C21H23N4O2+2H]+H+;367.2003:[C21H26N4O2]+H+;369.1521:[C19H19N4O4+H]+H+;383.2048:[C21H26N4O3]+H+ UHFFFAOYSA MABVJSKHAKNDCR 254.19470122995324 281.1356_133.2;282.1396_27.1;309.1322_32.5;327.1385_26.2;365.1936_999.0;366.1955_170.7;367.2003_41.6;369.1521_74.9;383.2048_29.1 9 11 1149 1149_CNP0189046 0.6666717798265104 0.5932986623418873 InChI=1S/C25H30NO5/c1-5-29-20-10-7-17(8-11-20)6-9-19(27)15-21-23-18(12-13-26(21,2)3)14-22-24(25(23)28-4)31-16-30-22/h6-11,14,21H,5,12-13,15-16H2,1-4H3/q+1 1684.0;1584.0;1584.0;1324.0;1125.0;1225.0;1530.0;1113.0;1324.0 2 281.1356:[C](=[C]c1[c][c]c([c][c]1)[O])C([C][C]2[c]c([C][C][N+]2([C])[C])[c])=O;282.1396:[C](=[C]c1[c][c]c([c][c]1)[O])C([C][C]2[c]c([C][C][N+]2([C])[C])[c])=O;309.1322:[C](=[C]c([c])[c])C([C][C]1c2c([C][C][N+]1([C])[C])[c]c3c([c]2)O[C]O3)=O;327.1385:[C](=[C][c][c])C([C][C]1c2c([C][C][N+]1([C])[C])[c]c3c(c2O[C])O[C]O3)=O;365.1936:[C]([C])Oc1[c][c]c([C]=[C]C([C][C]2c3c([C][C][N+]2[C])[c][c][c]c3O[C])=O)[c][c]1;366.1955:[C]([C])Oc1[c][c]c([C]=[C]C([C][C]2c3c([C][C][N+]2[C])[c][c][c]c3O[C])=O)[c][c]1;367.2003:[C]([C])Oc1[c][c]c([C]=[C]C([C][C]c2c([C][C])[c][c]c(c2O[C])O[C])=O)[c][c]1;369.1521:[C](=[C]c1[c][c]c([c][c]1)[O])C([C][C](c2[c][c]c3c(c2O[C])O[C]O3)[N+]([C])[C])=O;383.2048:[C]([C])Oc1[c][c]c([C]=[C]C([C][C]2[c]c([C][C][N+]2([C])[C])[c]c3[c]O[C]O3)=O)[c][c]1 424.21184948009 CNP0373958 C25H30NO5+ 281.1356:[C18H20NO2-H]+;282.1396:[C18H20NO2]+;309.1322:[C19H19NO3]+;327.1385:[C19H22NO4-H]+;365.1936:[C23H25NO3+H]+H+;366.1955:[C23H25NO3+2H]+H+;367.2003:[C23H24O4+2H]+H+;369.1521:[C21H21NO5+H]+H+;383.2048:[C23H27NO4+H]+H+ UHFFFAOYSA KVABLDHEQSMFLE 251.7059561357248 281.1356_133.2;282.1396_27.1;309.1322_32.5;327.1385_26.2;365.1936_999.0;366.1955_170.7;367.2003_41.6;369.1521_74.9;383.2048_29.1 9 11 1149 1149_CNP0373958 0.6904426982999722 0.5890908639912081 InChI=1S/C25H29NO5/c1-5-28-22-13-16-9-10-26-15-19-17(11-20(26)18(16)14-23(22)29-6-2)12-21(27)25(31-8-4)24(19)30-7-3/h11-15H,5-10H2,1-4H3/p+1 796.0;696.0;796.0;1684.0;1203.0;1303.0;920.0;960.0 2 281.1356:[C]([C])Oc1[c]c2[C][C][N+]3[C]=[C]C([C]=C3c2[c]c1O[C][C])=[C];282.1396:[C]([C])Oc1[c]c2[C][C][N+]3[C]=[C]C([C]=C3c2[c]c1O[C][C])=[C];309.1322:[C]([C])Oc1[c]c2[C][C][N+]3[C]=[C]C([C]=C3c2[c]c1O[C][C])=[C][C]=O;327.1385:[C]([C])OC=1C2=[C][N+]3[C][C][c]c([c][c][O])C3=[C]C2=[C]C(C1O[C][C])=O;365.1936:[C]([C])Oc1[c]c2c([C][C][N+]3[C]=C4C([C]=C23)=[C][C]C(=C4O[C][C])O[C][C])[c][c]1;366.1955:[C]([C])Oc1[c]c2c([C][C][N+]3[C]=C4C([C]=C23)=[C][C]C(=C4O[C][C])O[C][C])[c][c]1;369.1521:[C]([C])OC=1C2=[C][N+]3[C][C]c4[c]c(c([c]c4C3=[C]C2=[C]C(C1O[C][C])=O)[O])[O];383.2048:[C]([C])Oc1[c]c2[C][C][N+]3[C]=C([C][C]=C3c2[c]c1O[C][C])C(=[C]O[C][C])O[C][C] 424.21184948008994 CNP0089024 C25H30NO5+ 281.1356:[C18H20NO2-H]+;282.1396:[C18H20NO2]+;309.1322:[C19H20NO3-H]+;327.1385:[C19H19NO4+H]+H+;365.1936:[C23H25NO3+H]+H+;366.1955:[C23H25NO3+2H]+H+;369.1521:[C21H20NO5+2H]+H+;383.2048:[C23H29NO4]+ UHFFFAOYSA ZLGDLEKWPLBZFA 249.920804787324 281.1356_133.2;282.1396_27.1;309.1322_32.5;327.1385_26.2;365.1936_999.0;366.1955_170.7;369.1521_74.9;383.2048_29.1 8 11 1149 1149_CNP0089024 0.6733439853659845 0.585791768790902 InChI=1S/C23H28N4O4/c24-18(13-16-8-10-17(28)11-9-16)23(31)27-12-4-7-20(27)22(30)26-19(21(25)29)14-15-5-2-1-3-6-15/h1-3,5-6,8-11,18-20,28H,4,7,12-14,24H2,(H2,25,29)(H,26,30) 908.0;753.0;853.0;1001.0;1877.0;1224.0 2 327.1385:[C]1[C][C]N([C]1C(=N[C]([C])C(=[N])[O])[O])C([C]([C]c2[c][c][c][c][c]2)[N])=O;365.1936:[c]1[c][c][c]c([c]1)[C][C]N=C([C]2[C][C][C]N2C([C][C]c3[c][c]c([c][c]3)[O])=O)[O];366.1955:[c]1[c][c][c]c([c]1)[C][C]N=C([C]2[C][C][C]N2C([C][C]c3[c][c]c([c][c]3)[O])=O)[O];367.2003:[c]1[c][c][c]c([c]1)[C][C]N=C([C]([C][C])[N]C([C]([C]c2[c][c]c([c][c]2)[O])[N])=O)[O];369.1521:[c]([c])c([c][c])[C][C](C(=[N])[O])N=C([C][N]C([C]([C]c1[c][c]c([c][c]1)[O])[N])=O)[O];383.2048:[c]1[c][c][c]c([c]1)[C][C](C(=[N])[O])N=C([C]2[C][C][C]N2C([C]([C]c([c])[c][c])[N])=O)[O] 424.211055376 CNP0347272 C23H28N4O4 327.1385:[C17H21N4O3-2H]+;365.1936:[C22H23N2O3+H]+H+;366.1955:[C22H23N2O3+2H]+H+;367.2003:[C21H24N3O3]+H+;369.1521:[C19H21N4O4]+;383.2048:[C21H26N4O3]+H+ UHFFFAOYSA KKLJGAZXRLWHMB 248.52116921676992 327.1385_26.2;365.1936_999.0;366.1955_170.7;367.2003_41.6;369.1521_74.9;383.2048_29.1 6 11 1149 1149_CNP0347272 0.6695161241963596 0.5848729114197722 InChI=1S/C23H28N4O4/c1-15(28)25-8-6-18(7-9-25)26-12-16-11-17(14-26)20-5-4-19(23(30)27(20)13-16)24-22(29)21-3-2-10-31-21/h2-5,10,16-18H,6-9,11-14H2,1H3,(H,24,29) 1201.0;1048.0;710.0;610.0;1570.0;405.0 2 327.1385:[c]1[c]c(c(n2[C][C]3[C][C]([C]N([C]3)[C][C][C][N]C([C])=O)c12)=O)[N][C]=O;365.1936:[c]1[c][c]oc1[C][N]c2[c][c]c3[C]4[C][C]([C]N([C]4)[C]5[C][C][N][C][C]5)[C]n3c2=O;366.1955:[c]1[c][c]oc1C([N]c2[c][c]c3[C]4[C][C]([C]N([C]4)[C]([C][C])[C][C])[C]n3c2=O)=O;367.2003:[c]1[c][c]oc1C([N]c2[c][c]c3[C]4[C][C]([C]N([C]4)[C]([C][C])[C][C])[C]n3c2=O)=O;369.1521:[c]1[c]c(c(nc1[C][C][N][C]2[C][C]N([C][C]2)C([C])=O)=O)[N]C(c([c])o[c][c])=O;383.2048:[c]1[c][c]oc1C([N]c2[c][c]c3[C]4[C][C]([C]N([C]4)[C]5[C][C][N][C][C]5)[C]n3c2=O)=O 424.21105537599993 CNP0018639 C23H28N4O4 327.1385:[C17H21N4O3-2H]+;365.1936:[C21H25N4O2]+;366.1955:[C21H25N3O3-H]+;367.2003:[C21H25N3O3]+;369.1521:[C19H21N4O4]+;383.2048:[C21H25N4O3+H]+H+ UHFFFAOYSA FTPKWONYYPZYRT 248.13134552790527 327.1385_26.2;365.1936_999.0;366.1955_170.7;367.2003_41.6;369.1521_74.9;383.2048_29.1 6 11 1149 1149_CNP0018639 0.6554021239800664 0.5795414296902807 InChI=1S/C25H29NO5/c1-15(2)11-26(12-16(3)4)13-19-20(27)7-6-18-24(28)23(31-25(18)19)10-17-5-8-21-22(9-17)30-14-29-21/h5-10,15-16,27H,11-14H2,1-4H3/p+1 1225.0;1772.0;1572.0;1168.0;1268.0;1416.0;405.0;1144.0 2 279.0379:[c]1[c]c2C(C(=[C]c3[c][c]c(c([c]3)[O])[O])Oc2c([C])c1[O])=O;309.1322:[c]1[c]c2C(C(=[C]c([c][c])[c])Oc2c([C][N+]([C])[C][C]([C])[C])c1[O])=O;327.1385:[c]1[c]c([c]c2c1O[C]O2)[C]=C3C([c]c([c][C][N+]([C])[C][C]([C])[C])O3)=O;365.1936:[c]1[c]c2C(C(=[C]c3[c][c][c][c][c]3)Oc2c([C][N+]([C][C][C])[C][C]([C])[C])c1[O])=O;366.1955:[c]1[c]c2C(C(=[C]c3[c][c][c][c][c]3)Oc2c([C][N+]([C][C][C])[C][C]([C])[C])c1[O])=O;367.2003:[c]1[c][c]c(c([C][N+]([C][C]([C])[C])[C][C]([C])[C])c1[O])O[C]=[C]c2[c][c]c([c][c]2)[O];369.1521:[c]1[c]c2C(C(=[C]c3[c][c]c4c([c]3)O[C]O4)Oc2c([C][N+][C][C]([C])[C])c1[O])=O;383.2048:[c]1[c][c]c(c([C][N+]([C][C][C])[C][C]([C])[C])c1[O])O[C]=[C]c2[c][c]c3c([c]2)O[C]O3 424.21184948008994 CNP0295822 C25H30NO5+ 279.0379:[C16H9O5-2H]+;309.1322:[C19H21NO3-2H]+;327.1385:[C19H20NO4]+H+;365.1936:[C23H25NO3+H]+H+;366.1955:[C23H25NO3+2H]+H+;367.2003:[C23H28NO3]+H+;369.1521:[C21H21NO5+H]+H+;383.2048:[C23H27NO4+H]+H+ UHFFFAOYSA JYCCUAQPYPPWOO 245.8694734025835 279.0379_16.7;309.1322_32.5;327.1385_26.2;365.1936_999.0;366.1955_170.7;367.2003_41.6;369.1521_74.9;383.2048_29.1 8 11 1149 1149_CNP0295822 0.6702435642935682 0.5749883557545001 InChI=1S/C25H29NO5/c1-29-20-7-5-18(6-8-20)16-24-25(28)22-10-9-21(17-23(22)31-24)30-15-13-26-12-3-2-4-19(26)11-14-27/h5-10,16-17,19,27H,2-4,11-15H2,1H3/p+1 1213.0;1920.0;1044.0;1044.0;1144.0;653.0;1156.0 2 309.1322:[c]1[c]c([c][c][c]1)[C]=C2C(c3[c][c]c([c]c3O2)O[C][C][N+][C][C])=O;327.1385:[c][c][c][C]=C1C(c2[c][c]c([c]c2O1)O[C][C][N+]([C])[C]([C])[C][C][O])=O;365.1936:[C]1[C][C][C]([C])[N+]([C]1)[C][C]Oc2[c][c][c]c([c]2)O[C]=[C]c3[c][c]c([c][c]3)O[C];366.1955:[C]1[C][C][C]([C])[N+]([C]1)[C][C]Oc2[c][c][c]c([c]2)O[C]=[C]c3[c][c]c([c][c]3)O[C];367.2003:[C]1[C][C][C]([C])[N+]([C]1)[C][C]Oc2[c][c][c]c([c]2)O[C]=[C]c3[c][c]c([c][c]3)O[C];369.1521:[c]1[c]c([c][c]c1O[C])[C]=C2C(c3[c][c]c([c]c3O2)O[C][C][N+][C][C][C][O])=O;383.2048:[C]1[C][C][C]([C][C][O])[N+]([C]1)[C][C]Oc2[c][c][c]c([c]2)O[C]=[C]c3[c][c]c([c][c]3)[O] 424.21184948009 CNP0048083 C25H30NO5+ 309.1322:[C19H16NO3+2H]+H+;327.1385:[C19H21NO4]+;365.1936:[C23H27NO3]+;366.1955:[C23H27NO3]+H+;367.2003:[C23H27NO3+H]+H+;369.1521:[C21H22NO5]+H+;383.2048:[C23H27NO4+H]+H+ UHFFFAOYSA RJOJYNCFEONWSD 243.9378394699557 309.1322_32.5;327.1385_26.2;365.1936_999.0;366.1955_170.7;367.2003_41.6;369.1521_74.9;383.2048_29.1 7 11 1149 1149_CNP0048083 0.677623678165485 0.5710645876562312 InChI=1S/C23H28N4O4/c1-31-14-8-9-17-16(12-14)15-10-11-24-20(19(15)25-17)18-21(28)26-23(30)27(22(18)29)13-6-4-2-3-5-7-13/h8-9,12-13,20,24-25,28H,2-7,10-11H2,1H3,(H,26,30) 1349.0;1013.0;970.0;970.0;696.0;710.0 2 327.1385:[c]1[c]c([c]c2c3[C][C][N][C]([c]c(nc(n[C][C])[O])[O])c3nc12)O[C];365.1936:[C]1[C][C][C][C]([C][C]1)nc(nc([c][C]2c3c([C][C][N]2)c4[c][c][c][c]c4n3)[O])[O];366.1955:[C]1[C][C][C][C]([C][C]1)nc(c([C]2c3c([C][C][N]2)c4[c]c([c][c]c4n3)[O])[c][O])=O;367.2003:[C]1[C][C][C][C]([C][C]1)nc(c([C]2c3c([C][C][N]2)c4[c]c([c][c]c4n3)[O])[c][O])=O;369.1521:[C]([C])[C]n1c(c([C]2c3c([C][C][N]2)c4[c]c([c][c]c4n3)O[C])c(nc1[O])[O])=O;383.2048:[C]1[C][C][C][C]([C][C]1)nc(c([C]2c3c([C][C][N]2)c4[c]c([c][c]c4n3)O[C])[c][O])=O 424.211055376 CNP0132632 C23H28N4O4 327.1385:[C17H18N4O3]+H+;365.1936:[C21H24N4O2]+H+;366.1955:[C21H24N3O3]+;367.2003:[C21H24N3O3]+H+;369.1521:[C19H20N4O4]+H+;383.2048:[C22H27N3O3+H]+H+ UHFFFAOYSA HQECRVLCHNZMNR 242.27318747675685 327.1385_26.2;365.1936_999.0;366.1955_170.7;367.2003_41.6;369.1521_74.9;383.2048_29.1 6 11 1149 1149_CNP0132632 0.6469967064610711 0.5684931109871323 InChI=1S/C23H28N4O4/c1-2-31-19-8-6-18(7-9-19)25-21(28)10-11-24-23(30)26-13-16-12-17(15-26)20-4-3-5-22(29)27(20)14-16/h3-9,16-17H,2,10-15H2,1H3,(H,24,30)(H,25,28) 1684.0;1324.0;920.0;1277.0;1377.0;1056.0;917.0 2 309.1322:[c]1[c][c]c(n2[C][C]3[C][C]([C]N([C]3)[C]=N[C][C]C([N][c][c])=O)c12)=O;327.1385:[c]1[c][c]c(n2[C][C]3[C][C]([C]N([C]3)C(=N[C][C]C([N][c][c])=O)[O])c12)=O;365.1936:[c]1[c][c]c(n2[C][C]3[C][C]([C]N([C]3)[C]=N[C][C]C([N]c4[c][c][c][c][c]4)=O)c12)=O;366.1955:[C]([C])Oc1[c][c]c([c][c]1)[N]C([C][C]N=[C]N2[C][C]3[C][C]([C]2)c([c][c])n[C]3)=O;367.2003:[C]([C])Oc1[c][c]c([c][c]1)[N]C([C][C]N=[C]N2[C][C]3[C][C]([C]2)c([c][c])n[C]3)=O;369.1521:[c]1[c]c([c][c]c1[O])[N]C([C][C]N=C(N2[C][C]3[C][C]([C]2)c([c])n([C]3)c=O)[O])=O;383.2048:[C]([C])Oc1[c][c]c([c][c]1)[N]C([C][C]N=C(N2[C][C]3[C][C]([C]2)c([c][c])n[C]3)[O])=O 424.21105537599993 CNP0375134 C23H28N4O4 309.1322:[C17H18N4O2-H]+;327.1385:[C17H20N4O3-H]+;365.1936:[C21H22N4O2+2H]+H+;366.1955:[C21H25N4O2]+H+;367.2003:[C21H25N4O2+H]+H+;369.1521:[C19H21N4O4]+;383.2048:[C21H27N4O3]+ UHFFFAOYSA XMZFVIHXDZKBHP 241.18224284000104 309.1322_32.5;327.1385_26.2;365.1936_999.0;366.1955_170.7;367.2003_41.6;369.1521_74.9;383.2048_29.1 7 11 1149 1149_CNP0375134 0.6489760544114632 0.5654970098678722 InChI=1S/C23H28N4O4/c1-13(20(28)24-14-6-4-5-7-14)27-21(29)23(2)19-16(10-11-26(23)22(27)30)17-12-15(31-3)8-9-18(17)25-19/h8-9,12-14,25H,4-7,10-11H2,1-3H3,(H,24,28) 915.0;970.0;1070.0;1170.0;696.0;1058.0 2 327.1385:[c]1[c]c([c]c2c3[C][C][N]C([C])(c3nc12)C([N][C]([C])C(=[N])[O])=O)O[C];365.1936:[C]1[C][C][C]([C]1)N=C([C]([C])[N]C(C2([C])c3c([C][C][N]2)c4[c][c][c][c]c4n3)=O)[O];366.1955:[C]1[C][C][C]([C]1)N=C([C]([C])[N]C(C2([C])c3c([C][C][N]2)c4[c][c][c][c]c4n3)=O)[O];367.2003:[C]1[C][C][C]([C]1)N=C([C]([C])[N]C(C2([C])c3c([C][C][N]2)c4[c][c][c][c]c4n3)=O)[O];369.1521:[c]1[c]c([c]c2c3[C][C]N4C(N([C]([C])C(=N[C])[O])C(C4([C])c3nc12)=O)=O)O[C];383.2048:[C]1[C][C][C]([C]1)N=C([C][N]C(C2([C])c3c([C][C][N]2)c4[c]c([c][c]c4n3)O[C])=O)[O] 424.211055376 CNP0349607 C23H28N4O4 327.1385:[C17H19N4O3]+;365.1936:[C21H24N4O2]+H+;366.1955:[C21H24N4O2+H]+H+;367.2003:[C21H24N4O2+2H]+H+;369.1521:[C19H20N4O4]+H+;383.2048:[C21H25N4O3+H]+H+ UHFFFAOYSA WXGATQKMVMUQEW 239.9111519969408 327.1385_26.2;365.1936_999.0;366.1955_170.7;367.2003_41.6;369.1521_74.9;383.2048_29.1 6 11 1149 1149_CNP0349607 0.6466835703686605 0.5461892641817039 InChI=1S/C23H28N4O4/c28-20-8-4-7-19-17-9-16(13-26(19)20)11-25(14-17)21(29)10-18-22(30)27(23(31)24-18)12-15-5-2-1-3-6-15/h1-3,5-6,16-19H,4,7-14H2,(H,24,31) 908.0;1013.0;1113.0;1213.0;1392.0;653.0 2 327.1385:[C]1[C][C]C(N2[C][C]3[C][C]([C]N([C]3)C([C][C]4C(N([C])[C]=N4)=O)=O)[C]12)=O;365.1936:[c]1[c][c][c]c([c]1)[C]N2C([C]([C]C(N3[C][C]4[C][C]([C]3)[C]([C][C])[N][C]4)=O)N=[C]2)=O;366.1955:[c]1[c][c][c]c([c]1)[C]N2C([C]([C]C(N3[C][C]4[C][C]([C]3)[C]([C][C])[N][C]4)=O)N=[C]2)=O;367.2003:[c]1[c][c][c]c([c]1)[C]N2C([C]([C]C(N3[C][C]4[C][C]([C]3)[C]([C][C])[N][C]4)=O)N=[C]2)=O;369.1521:[c]1[c][c][c]c([c]1)[C]N2C([C]([C]C(N3[C][C][C]N([C][C][C]3)[C]=O)=O)N=C2[O])=O;383.2048:[c]1[c][c][c]c([c]1)[C]N2C([C]([C]C(N3[C][C]4[C][C]([C]3)[C]([C][C])[N][C]4)=O)N=C2[O])=O 424.211055376 CNP0412493 C23H28N4O4 327.1385:[C17H21N4O3-2H]+;365.1936:[C21H24N4O2]+H+;366.1955:[C21H24N4O2+H]+H+;367.2003:[C21H24N4O2+2H]+H+;369.1521:[C19H20N4O4]+H+;383.2048:[C21H26N4O3]+H+ UHFFFAOYSA TYZUMFAJMLBQHP 231.71987347698027 327.1385_26.2;365.1936_999.0;366.1955_170.7;367.2003_41.6;369.1521_74.9;383.2048_29.1 6 11 1149 1149_CNP0412493 0.6326368831453605 0.5401851306262876 InChI=1S/C23H28N4O4/c28-21-5-1-4-20-17-9-16(12-27(20)21)11-25(13-17)7-6-24-23(30)18-10-22(29)26(14-18)15-19-3-2-8-31-19/h1-5,8,16-18H,6-7,9-15H2,(H,24,30) 1158.0;1013.0;1113.0;1213.0;1570.0;653.0 2 327.1385:[c]1[c][c]c(n2[C][C][C][C]([C][N][C][C]N=C([C]3[C]C([N][C]3)=O)[O])c12)=O;365.1936:[c]1[c][c]oc1[C][N][C][C][C]=N[C][C]N2[C][C]3[C][C]([C]2)c4[c][c][c]c(n4[C]3)=O;366.1955:[c]1[c][c]oc1[C][N][C][C][C]=N[C][C]N2[C][C]3[C][C]([C]2)c4[c][c][c]c(n4[C]3)=O;367.2003:[c]1[c][c]oc1[C][N][C][C][C]=N[C][C]N2[C][C]3[C][C]([C]2)c4[c][c][c]c(n4[C]3)=O;369.1521:[c]1[c][c]c(nc1[C][C][N][C][C]N=C([C]2[C]C(N([C]2)[C]c([c])o[c][c])=O)[O])=O;383.2048:[c]1[c][c]oc1[C][N][C][C]C(=N[C][C]N2[C][C]3[C][C]([C]2)c4[c][c][c]c(n4[C]3)=O)[O] 424.211055376 CNP0411332 C23H28N4O4 327.1385:[C17H21N4O3-2H]+;365.1936:[C21H24N4O2]+H+;366.1955:[C21H24N4O2+H]+H+;367.2003:[C21H24N4O2+2H]+H+;369.1521:[C19H21N4O4]+;383.2048:[C21H26N4O3]+H+ UHFFFAOYSA NHJPOQJLVGKCER 229.1726299498041 327.1385_26.2;365.1936_999.0;366.1955_170.7;367.2003_41.6;369.1521_74.9;383.2048_29.1 6 11 1149 1149_CNP0411332 0.6303168219057359 0.5196325301224308 InChI=1S/C23H28N4O4/c28-20-9-8-18(25-22(29)19-7-4-10-31-19)21-16-11-15(13-27(20)21)12-26(14-16)23(30)24-17-5-2-1-3-6-17/h4,7-10,15-17H,1-3,5-6,11-14H2,(H,24,30)(H,25,29) 1148.0;1277.0;1277.0;1377.0;696.0;917.0 2 327.1385:[c]1[c][c]oc1C([N]c2[c][c][c]n3[C][C]4[C][C]([C]N([C]4)C(=[N])[O])c23)=O;365.1936:[C]1[C][C][C][C]([C]1)N=[C]N2[C][C]3[C][C]([C]2)c(c([c])[N]C(c4[c][c][c]o4)=O)n[C]3;366.1955:[C]1[C][C][C][C]([C]1)N=[C]N2[C][C]3[C][C]([C]2)c(c([c])[N]C(c4[c][c][c]o4)=O)n[C]3;367.2003:[C]1[C][C][C][C]([C]1)N=[C]N2[C][C]3[C][C]([C]2)c(c([c])[N]C(c4[c][c][c]o4)=O)n[C]3;369.1521:[c]1[c][c]oc1C([N]c2[c][c]c(n3[C][C]4[C][C]([C]N([C]4)C(=N[C][C])[O])c23)=O)=O;383.2048:[C]1[C][C][C][C]([C]1)N=C(N2[C][C]3[C][C]([C]2)c(c([c])[N]C(c4[c][c][c]o4)=O)n[C]3)[O] 424.211055376 CNP0122658 C23H28N4O4 327.1385:[C17H17N4O3+H]+H+;365.1936:[C21H25N4O2]+;366.1955:[C21H25N4O2]+H+;367.2003:[C21H25N4O2+H]+H+;369.1521:[C19H20N4O4]+H+;383.2048:[C21H27N4O3]+ UHFFFAOYSA AKPABOISBVHFKF 220.45322387449124 327.1385_26.2;365.1936_999.0;366.1955_170.7;367.2003_41.6;369.1521_74.9;383.2048_29.1 6 11 1149 1149_CNP0122658 0.6144440862458049 0.5013635781855965 InChI=1S/C23H28N4O4/c28-21-19(25-23(29)24-16-7-3-1-4-8-16)18-15-30-22(31-18)20(21)27-13-11-26(12-14-27)17-9-5-2-6-10-17/h1-10,18-22,28H,11-15H2,(H2,24,25,29) 1629.0;1529.0;865.0;1668.0;1668.0;1768.0;1934.0;1530.0 2 281.1356:[C]1[C][N][C][C]N1[C]2[C]([C]([C]3[C]O[C]2O3)[N]C(=N[c])[O])[O];282.1396:[C]1[C][N][C][C]N1[C]2[C]([C]([C]3[C]O[C]2O3)[N]C(=N[c])[O])[O];327.1385:[c]1[c][c][c]c([c]1)N2[C][C]N([C][C]2)[C]3[C][C]([C]4[C]O[C]3O4)[N]C(=[N])[O];365.1936:[c]([c])[c]c([c][c])N=C([N][C]([C])[C]([C]N1[C][C]N([C][C]1)c2[c][c][c][c][c]2)[O])[O];366.1955:[c]([c])[c]c([c][c])N=C([N][C]([C])[C]([C]N1[C][C]N([C][C]1)c2[c][c][c][c][c]2)[O])[O];367.2003:[c]([c])[c]c([c][c])N=C([N][C]([C])[C]([C]N1[C][C]N([C][C]1)c2[c][c][c][c][c]2)[O])[O];369.1521:[c]1[c][c][c]c([c]1)[N][C][C][N][C]2[C]([C]([C]3[C]O[C]2O3)[N]C(=Nc([c][c])[c])[O])[O];383.2048:[c]1[c][c][c]c([c]1)N=C([N][C]2[C]([C])O[C][C]([C]2[O])[N][C][C][N]c3[c][c][c][c][c]3)[O] 424.21105537599993 CNP0045795 C23H28N4O4 281.1356:[C12H18N4O4-H]+;282.1396:[C12H18N4O4]+;327.1385:[C17H21N4O3-2H]+;365.1936:[C21H25N4O2]+;366.1955:[C21H25N4O2]+H+;367.2003:[C21H25N4O2+H]+H+;369.1521:[C19H22N4O4-H]+;383.2048:[C21H24N4O3+2H]+H+ UHFFFAOYSA KQFKNZNNBIFYEZ 212.70265184942124 281.1356_133.2;282.1396_27.1;327.1385_26.2;365.1936_999.0;366.1955_170.7;367.2003_41.6;369.1521_74.9;383.2048_29.1 8 11 1149 1149_CNP0045795 0.6028878021315981 0.4984415594731824 InChI=1S/C23H33ClO5/c1-14(7-6-8-15(2)10-12-19(26)23(4,5)29)9-11-17-21(27)18(13-25)16(3)20(24)22(17)28/h8-9,13,19,26-29H,6-7,10-12H2,1-5H3 896.0;1672.0;448.0;1584.0;1572.0;1572.0;896.0 2 281.1356:[C]([C][C]=[C][C])C([C])=[C][C]c1c([c]c([C])c(c1[O])Cl)[O];282.1396:[C]([C][C]=C([C])[C])C([C])=[C][C]c([c][O])c(c([c][C])Cl)[O];309.1322:[C]([C][C]=[C][C])C([C])=[C][C]c1c(c([C]=O)c([C])c(c1[O])Cl)[O];365.1936:[C]([C][C]=C([C])[C][C][C]C([C])([C])[O])C([C])=[C][C]c([c][O])c(c([c][C])Cl)[O];366.1955:[C]([C][C]=C([C])[C][C][C](C([C])([C])[O])[O])C([C])=[C][C][c]c(c(c([C])[c])Cl)[O];367.2003:[C]([C][C]=C([C])[C][C][C](C([C])([C])[O])[O])C([C])=[C][C][c]c(c(c([C])[c])Cl)[O];383.2048:[C]([C][C]=C([C])[C][C][C](C([C])([C])[O])[O])[C]=[C][C]c1c([c]c([C])c(c1[O])Cl)[O] 424.201651836 CNP0256358 C23H33ClO5 281.1356:[C16H19ClO2+2H]+H+;282.1396:[C16H21ClO2+H]+H+;309.1322:[C17H20ClO3+H]+H+;365.1936:[C21H30ClO3]+;366.1955:[C21H31ClO3]+;367.2003:[C21H31ClO3]+H+;383.2048:[C21H29ClO4+2H]+H+ UHFFFAOYSA DVURAWKKNXOYHO 211.46299034243 281.1356_133.2;282.1396_27.1;309.1322_32.5;365.1936_999.0;366.1955_170.7;367.2003_41.6;383.2048_29.1 7 11 1149 1149_CNP0256358 0.679676787151686 0.4662717776024758 InChI=1S/C23H28N4O4/c28-21(20-7-4-10-31-20)25-18-8-9-19-16-11-15(13-27(19)22(18)29)12-26(14-16)23(30)24-17-5-2-1-3-6-17/h4,7-10,15-17H,1-3,5-6,11-14H2,(H,24,30)(H,25,28) 1148.0;1715.0;1815.0;1449.0;696.0;1306.0 2 327.1385:[c]1[c][c]oc1[C][N]c2[c][c]c3[C]4[C][C]([C]N([C]4)C(=[N])[O])[C]n3c2=O;365.1936:[C]1[C][C][C][C]([C]1)N=[C]N2[C][C]3[C][C]([C]2)c4[c][c]c(c(n4[C]3)=O)[N]C([c][c])=O;366.1955:[C]1[C][C][C][C]([C]1)N=[C]N2[C][C]3[C][C]([C]2)c4[c][c]c(c(n4[C]3)=O)[N]C([c][c])=O;367.2003:[C]([C])[C][C]([C][C])N=C(N1[C][C][C][C]([C]1)[c][c][c][c][N]C(c2[c][c][c]o2)=O)[O];369.1521:[c]1[c][c]oc1C([N]c2[c][c]c3[C]4[C][C]([C]N([C]4)C(=N[C][C])[O])[C]n3c2=O)=O;383.2048:[C]([C])[C][C]([C][C])N=C(N1[C][C]([C][C]([C]1)[c][c][c][c][N]C(c2[c][c][c]o2)=O)[C])[O] 424.21105537599993 CNP0312800 C23H28N4O4 327.1385:[C17H17N4O3+H]+H+;365.1936:[C21H24N4O2]+H+;366.1955:[C21H24N4O2+H]+H+;367.2003:[C21H26N3O3-H]+;369.1521:[C19H20N4O4]+H+;383.2048:[C22H28N3O3]+H+ UHFFFAOYSA KPOJKAWFZXWIIW 197.8150146795793 327.1385_26.2;365.1936_999.0;366.1955_170.7;367.2003_41.6;369.1521_74.9;383.2048_29.1 6 11 1149 1149_CNP0312800 0.5822073540129017 0.4558563002869418 InChI=1S/C23H28N4O4/c1-29-16-8-6-15(7-9-16)22(28)25-18-12-30-21-19(13-31-20(18)21)27-23-24-11-10-17(26-23)14-4-2-3-5-14/h6-11,14,18-21H,2-5,12-13H2,1H3,(H,25,28)(H,24,26,27) 1156.0;1944.0;1585.0;1685.0;696.0;1324.0 2 327.1385:[c]1[c]c([c][c]c1O[C])C([N][C][C]2[C][C]([C]O2)[N]c3n[c][c][c]n3)=O;365.1936:[C]1[C][C][C]([C]1)c2[c][c]nc(n2)[N][C]3[C]O[C]([C]([C])[N]C(c([c][c])[c][c])=O)[C]3;366.1955:[C]1[C][C][C]([C]1)c([c])n[c][N][C]2[C]O[C]3[C]([C]O[C]23)[N]C(c4[c][c][c][c][c]4)=O;367.2003:[C]1[C][C][C]([C]1)c([c])n[c][N][C]2[C]O[C]3[C]([C]O[C]23)[N]C(c4[c][c][c][c][c]4)=O;369.1521:[c]1[c]c([c][c]c1O[C])C([N][C]2[C]O[C]3[C]([C]O[C]23)[N]c4n[c][c]c([C])n4)=O;383.2048:[C]1[C][C][C]([C]1)c2[c][c]nc(n2)[N][C]3[C]O[C]4[C]([C]O[C]34)[N]C(c([c][c])[c][c])=O 424.21105537599993 CNP0027392 C23H28N4O4 327.1385:[C17H17N4O3+H]+H+;365.1936:[C21H25N4O2]+;366.1955:[C21H23N3O3]+H+;367.2003:[C21H23N3O3+H]+H+;369.1521:[C19H20N4O4]+H+;383.2048:[C21H25N4O3+H]+H+ UHFFFAOYSA QUQOYZNSFPARQX 193.3962660075897 327.1385_26.2;365.1936_999.0;366.1955_170.7;367.2003_41.6;369.1521_74.9;383.2048_29.1 6 11 1149 1149_CNP0027392 0.5866866873350418 0.3024093879681853 InChI=1S/C23H28N4O4/c28-20(14-29-16-8-2-1-3-9-16)25-18-12-30-22-19(13-31-21(18)22)27-23-24-11-10-17(26-23)15-6-4-5-7-15/h1-3,8-11,15,18-19,21-22H,4-7,12-14H2,(H,25,28)(H,24,26,27) 908.0;1156.0;1585.0;1585.0;696.0;1604.0 2 281.1356:[c]1[c][c]nc(n1)[N][C]2[C]O[C]3[C]([C]O[C]23)N=C([C][O])[O];327.1385:[c]1[c][c][c]c([c]1)O[C]C(=N[C][C]2[C][C]([C]O2)[N]c3n[c][c][c]n3)[O];366.1955:[c]1[c][c][c]c([c]1)O[C][C]=N[C]2[C]O[C]3[C]([C]O[C]23)[N][c]n[c][C]4[C][C][C][C]4;367.2003:[c]1[c][c][c]c([c]1)O[C][C]=N[C]2[C]O[C]3[C]([C]O[C]23)[N][c]n[c][C]4[C][C][C][C]4;369.1521:[c]1[c][c][c]c([c]1)O[C]C(=N[C]2[C]O[C]3[C]([C]O[C]23)[N]c4n[c][c]c([C])n4)[O];383.2048:[c]1[c][c][c]c([c]1)O[C]C(=N[C][C]2[C][C]([C]O2)[N]c3n[c][c]c([C]([C])[C][C])n3)[O] 424.21105537599993 CNP0056117 C23H28N4O4 281.1356:[C12H14N4O4+2H]+H+;327.1385:[C17H17N4O3+H]+H+;366.1955:[C21H24N3O3]+;367.2003:[C21H24N3O3]+H+;369.1521:[C19H20N4O4]+H+;383.2048:[C21H24N4O3+2H]+H+ UHFFFAOYSA AHMZEFOQGGWIJF 128.29667244233298 281.1356_133.2;327.1385_26.2;366.1955_170.7;367.2003_41.6;369.1521_74.9;383.2048_29.1 6 11 1149 1149_CNP0056117 0.4927371932800811 0.2741733198177291 InChI=1S/C23H28N4O4/c1-14-6-8-16(9-7-14)25-23(28)31-19-13-30-20-18(12-29-21(19)20)27-22-24-11-10-17(26-22)15-4-2-3-5-15/h6-11,15,18-21H,2-5,12-13H2,1H3,(H,25,28)(H,24,26,27) 1730.0;1156.0;2145.0;2045.0;696.0;1492.0 2 281.1356:[C]1[C][C][C]([C]1)[c]n[c][N][C]2[C]O[C]3[C]([C]O[C]23)O[C]=O;327.1385:[c]1[c]c([C])[c][c]c1[N]C(=O)O[C]2[C]O[C]([C][N]c3n[c][c][c]n3)[C]2;366.1955:[C]1[C][C][C]([C]1)[c]n[c][N][C]([C])[C]2[C][C]([C]O2)OC([N]c3[c][c]c([C])[c][c]3)=O;367.2003:[C]1[C][C][C]([C]1)[c]n[c][N][C]([C])[C]2[C][C]([C]O2)OC([N]c3[c][c]c([C])[c][c]3)=O;369.1521:[c]1[c]c([C])[c][c]c1[N]C(=O)O[C]2[C]O[C]3[C]([C]O[C]23)[N]c4n[c][c]c([C])n4;383.2048:[C]([C])[C]([C][C])c1[c][c]nc(n1)[N][C][C]O[C][C]OC([N]c2[c][c]c([C])[c][c]2)=O 424.2110553760001 CNP0109388 C23H28N4O4 281.1356:[C14H18N2O4+2H]+H+;327.1385:[C17H17N4O3+H]+H+;366.1955:[C21H26N3O3-2H]+;367.2003:[C21H26N3O3-H]+;369.1521:[C19H20N4O4]+H+;383.2048:[C21H25N4O3+H]+H+ UHFFFAOYSA YUPHCZNXSRAFHS 116.31756818602072 281.1356_133.2;327.1385_26.2;366.1955_170.7;367.2003_41.6;369.1521_74.9;383.2048_29.1 6 11 1149 1149_CNP0109388 0.46983928071363035 0.2673576248545065 InChI=1S/C21H32N2O5S/c1-15-9-11-17(12-10-15)29(26,27)23-21(13-7-6-8-14-21)19(25)22-16(2)18(24)28-20(3,4)5/h9-12,16,23H,6-8,13-14H2,1-5H3,(H,22,25) 1256.0;927.0;1027.0;696.0;1584.0;460.0;1418.0 2 279.0379:[c]1[c]c([C])[c][c]c1S([N][C]C(=N[C]([C])[C]=O)[O])(=O)=O;281.1356:[C]1[C][C][C]C([C]1)(C(=[N])[O])[N]S(c2[c][c]c([C])[c][c]2)=O;282.1396:[C]1[C][C][C]C([C]1)(C(=[N])[O])[N]S(c2[c][c]c([C])[c][c]2)=O;309.1322:[C]1[C][C][C]C([C]1)(C(=N[C][C])[O])[N]S(c2[c][c][c][c][c]2)(=O)=O;327.1385:[C]1[C][C][C]C([C]1)([C]=N[C]([C])C(=O)OC([C])([C])[C])[N]S([c])(=O)=O;369.1521:[C]1[C][C][C]C([C]1)(C(=N[C]([C])C(=O)[O])[O])[N]S(c2[c][c]c([C])[c][c]2)(=O)=O;383.2048:[c]1[c]c([C])[c][c]c1S([N]C([C][C])([C])C(=N[C]([C])C(=O)OC([C])([C])[C])[O])=O 424.203193124 CNP0201888 C21H32N2O5S 279.0379:[C12H13N2O4S-2H]+;281.1356:[C14H19N2O2S+H]+H+;282.1396:[C14H19N2O2S+2H]+H+;309.1322:[C15H20N2O3S]+H+;327.1385:[C15H23N2O4S]+;369.1521:[C17H23N2O5S+H]+H+;383.2048:[C19H28N2O4S+2H]+H+ UHFFFAOYSA IAIWRCIFKMZRAQ 113.42602110132698 279.0379_16.7;281.1356_133.2;282.1396_27.1;309.1322_32.5;327.1385_26.2;369.1521_74.9;383.2048_29.1 7 11 1149 1149_CNP0201888 0.4674027887884602 1.0 InChI=1S/C25H44O4/c1-18(12-13-21-19(2)11-9-15-24(21,4)5)10-8-16-25(6)17-14-22(28-29-25)20(3)23(26)27-7/h18,20-22H,2,8-17H2,1,3-7H3 796.0;696.0;696.0;360.0;1044.0;460.0;796.0;954.0;1044.0;796.0;796.0;696.0;796.0;348.0;448.0;908.0;1156.0 2 67.0537:[C]([C][C])[C]=[C];69.0703:[C]([C][C])[C]=[C];71.0849:[C]([C])[C]([C])[C];81.0691:[C]([C])C(=[C])[C][C];83.0859:[C][C][C][C]([C])[C];95.0862:[C](=[C])[C]([C])[C]([C])[C];97.1015:[C]([C][C])[C]([C])[C][C];107.0857:[C]1[C][C][C]([C])[C]C1=[C];109.101:[C]1[C][C][C]([C])[C]C1=[C];121.1011:[C]1[C][C][C]([C])[C]([C])C1=[C];123.1182:[C]1[C][C]C([C])([C])[C]C1=[C];192.1827:[C]1[C][C]C([C])([C])[C]([C][C][C]([C])[C])C1=[C];237.1432:[C]([C][C]C1([C])[C][C][C]([C]([C])[C]=O)OO1)[C]([C])[C];265.1743:[C]([C][C]C1([C])[C][C][C]([C]([C])[C]=O)OO1)[C]([C])[C][C][C];377.302:[C]([C][C]C1([C])[C][C][C]([C]([C])[C]=O)OO1)[C]([C])[C][C][C]2C(=[C])[C][C][C]C2([C])[C];378.3068:[C]([C][C]C1([C])[C][C][C]([C]([C])[C]=O)OO1)[C]([C])[C][C][C]2C(=[C])[C][C][C]C2([C])[C];379.3077:[C]([C][C]C([C])([C][C][C][C]([C])C(=O)O[C])[O])[C][C][C][C]1C(=[C])[C][C][C]C1([C])[C] 408.323959888 CNP0134833 C25H44O4 67.0537:[C5H8-H]+;69.0703:[C5H8]+H+;71.0849:[C5H10]+H+;81.0691:[C6H9]+;83.0859:[C6H12-H]+;95.0862:[C7H11]+;97.1015:[C7H14-H]+;107.0857:[C8H12-H]+;109.101:[C8H12]+H+;121.1011:[C9H14-H]+;123.1182:[C9H15]+;192.1827:[C14H25-H]+;237.1432:[C14H23O3-2H]+;265.1743:[C16H26O3-H]+;377.302:[C24H40O3]+H+;378.3068:[C24H40O3+H]+H+;379.3077:[C24H41O3+H]+H+ UHFFFAOYSA QBFWTWXSXJFPRL 374.6769100236281 67.0537_33.0;69.0703_22.0;71.0849_20.0;81.0691_25.5;83.0859_28.5;95.0862_50.0;97.1015_20.5;107.0857_41.5;109.101_35.5;121.1011_27.0;123.1182_36.5;192.1827_22.0;237.1432_26.0;265.1743_21.0;377.302_999.0;378.3068_239.8;379.3077_69.9 17 41 1666 1666_CNP0134833 0.38665157920659143 0.9985012990979872 InChI=1S/C25H44O4/c1-18(12-13-21-19(2)11-9-15-24(21,4)5)10-8-16-25(6)17-14-22(28-29-25)20(3)23(26)27-7/h18,20,22H,8-17H2,1-7H3 1044.0;796.0;696.0;360.0;1044.0;460.0;796.0;954.0;1044.0;796.0;796.0;696.0;796.0;348.0;448.0;908.0;1320.0 2 67.0537:[C]([C])[C]=[C][C];69.0703:[C]([C])[C]([C])[C];71.0849:[C]([C])[C]([C])[C];81.0691:[C]([C])C([C])=[C][C];83.0859:[C][C][C][C]([C])[C];95.0862:[C]([C])=C([C])[C]([C])[C];97.1015:[C]([C][C])[C]([C])[C][C];107.0857:[C]1[C][C]C([C])([C])[C]=[C]1;109.101:[C]1[C][C]C([C])([C])[C]=[C]1;121.1011:[C]1[C][C]C([C])([C])C([C])=[C]1;123.1182:[C]1[C][C]C([C])([C])[C]=C1[C];192.1827:[C]1[C][C]C([C])([C])C([C][C][C]([C])[C])=C1[C];237.1432:[C]([C][C]C1([C])[C][C][C]([C]([C])[C]=O)OO1)[C]([C])[C];265.1743:[C]([C][C]C1([C])[C][C][C]([C]([C])[C]=O)OO1)[C]([C])[C][C][C];377.302:[C]([C][C]C1([C])[C][C][C]([C]([C])[C]=O)OO1)[C]([C])[C][C]C2=C([C])[C][C][C]C2([C])[C];378.3068:[C]([C][C]C1([C])[C][C][C]([C]([C])[C]=O)OO1)[C]([C])[C][C]C2=C([C])[C][C][C]C2([C])[C];379.3077:[C]([C][C]C([C])([C][C][C][C]([C])C(=O)O[C])[O])[C][C][C]C1=C([C])[C][C][C]C1([C])[C] 408.323959888 CNP0134827 C25H44O4 67.0537:[C5H7]+;69.0703:[C5H10-H]+;71.0849:[C5H10]+H+;81.0691:[C6H9]+;83.0859:[C6H12-H]+;95.0862:[C7H11]+;97.1015:[C7H14-H]+;107.0857:[C8H12-H]+;109.101:[C8H12]+H+;121.1011:[C9H14-H]+;123.1182:[C9H15]+;192.1827:[C14H25-H]+;237.1432:[C14H23O3-2H]+;265.1743:[C16H25O3]+;377.302:[C24H40O3]+H+;378.3068:[C24H40O3+H]+H+;379.3077:[C24H41O3+H]+H+ UHFFFAOYSA GJIDDUBOWGAKMM 374.1153814006123 67.0537_33.0;69.0703_22.0;71.0849_20.0;81.0691_25.5;83.0859_28.5;95.0862_50.0;97.1015_20.5;107.0857_41.5;109.101_35.5;121.1011_27.0;123.1182_36.5;192.1827_22.0;237.1432_26.0;265.1743_21.0;377.302_999.0;378.3068_239.8;379.3077_69.9 17 41 1666 1666_CNP0134827 0.38554839470068925 0.9959741224623204 InChI=1S/C25H44O4/c1-14(13-26)4-3-5-15(2)24-20-9-8-19-18-7-6-17(27)10-16(18)11-22(28)25(19)21(20)12-23(24)29/h14-29H,3-13H2,1-2H3 908.0;708.0;696.0;348.0;908.0;448.0;708.0;696.0;1056.0;796.0;908.0;1256.0;1056.0;1492.0;796.0 2 67.0537:[C]([C])[C]([C])[C];69.0703:[C]([C])[C]([C])[C];71.0849:[C][C][C][C][C];81.0691:[C]([C][C])[C]([C])[C];83.0859:[C]([C][C])[C]([C])[C];95.0862:[C]1[C][C][C][C]([C])[C]1;97.1015:[C]([C][C][C][C])[C][C];109.101:[C]([C][C][C][C])[C]([C])[C];121.1011:[C]([C][C][C]([C])[C])[C]([C])[C];123.1182:[C]([C][C][C]([C])[C])[C]([C])[C];237.1432:[C]1[C][C]2[C][C]([C][C][O])[C][C]([C]2[C]([C][C][O])[C]1)[O];265.1743:[C]1[C][C]([C][C]2[C][C]([C]3[C]([C][C][C][C]3[C][C][O])[C]12)[O])[O];377.302:[C]([C][C][C]([C])[C]1[C]2[C][C][C]3[C]4[C][C][C]([C][C]4[C][C]([C]3[C]2[C][C]1[O])[O])[O])[C][C];378.3068:[C]([C][C][C]([C])[C]1[C]2[C][C][C]3[C]4[C][C][C]([C][C]4[C][C]([C]3[C]2[C][C]1[O])[O])[O])[C][C];379.3077:[C]([C][C][C]([C])[C]1[C]2[C][C][C]3[C]([C][C])[C]([C])[C][C]([C]3[C]2[C][C]1[O])[O])[C]([C])[C][O] 408.32395988799993 CNP0138785 C25H44O4 67.0537:[C5H9-2H]+;69.0703:[C5H9]+;71.0849:[C5H10]+H+;81.0691:[C6H11-2H]+;83.0859:[C6H11]+;95.0862:[C7H10]+H+;97.1015:[C7H14-H]+;109.101:[C8H15-2H]+;121.1011:[C9H15-2H]+;123.1182:[C9H15]+;237.1432:[C14H22O3-H]+;265.1743:[C16H26O3-H]+;377.302:[C24H40O3]+H+;378.3068:[C24H40O3+H]+H+;379.3077:[C24H42O3]+H+ UHFFFAOYSA FSTVCFLDBGZBCG 373.16850666767687 67.0537_33.0;69.0703_22.0;71.0849_20.0;81.0691_25.5;83.0859_28.5;95.0862_50.0;97.1015_20.5;109.101_35.5;121.1011_27.0;123.1182_36.5;237.1432_26.0;265.1743_21.0;377.302_999.0;378.3068_239.8;379.3077_69.9 15 41 1666 1666_CNP0138785 1.0 0.9810412332341204 InChI=1S/C25H44O4/c1-7-19(3)22(27)29-17-23(4)13-8-14-24(5)20(23)11-15-25(6,28)21(24)10-9-18(2)12-16-26/h7,18,20-21,26,28H,8-17H2,1-6H3 908.0;708.0;696.0;348.0;908.0;448.0;708.0;1191.0;1156.0;1056.0;1244.0;1044.0;1244.0;1044.0;1244.0;796.0 2 67.0537:[C][C][C]([C])[C];69.0703:[C][C][C]([C])[C];71.0849:[C][C][C]([C])[C];81.0691:[C][C][C]([C])[C][C];83.0859:[C][C][C]([C])[C][C];95.0862:[C]([C][C]([C])[C][C])[C];97.1015:[C]([C][C]([C])[C][C])[C];107.0857:[C]1[C][C][C]([C])[C][C]1[C];109.101:[C]1[C][C][C]([C])[C][C]1[C];121.1011:[C]1[C][C][C]([C])[C]([C])[C]1[C];123.1182:[C]1[C][C][C]([C])[C]([C])[C]1[C];237.1432:[C]1[C][C][C]([C])[C]([C][C][C]([C])[O])C1([C])[C]O[C]=O;265.1743:[C]1[C][C]C2([C])[C]([C][C]C([C])([C]2[C])[O])C1([C])[C]O[C]=O;377.302:[C]([C])=C([C])C(=O)O[C]C1([C])[C][C][C]C2([C])[C]1[C][C]C([C])([C]2[C][C][C]([C])[C])[O];378.3068:[C]([C])=C([C])C(=O)O[C]C1([C])[C][C][C]C2([C])[C]1[C][C]C([C])([C]2[C][C][C]([C])[C])[O];379.3077:[C]([C][C]([C])[C][C][O])[C]1C2([C])[C][C][C]C([C])([C]O[C]C([C])=[C])[C]2[C][C]C1([C])[O] 408.323959888 CNP0150844 C25H44O4 67.0537:[C5H9-2H]+;69.0703:[C5H9]+;71.0849:[C5H10]+H+;81.0691:[C6H11-2H]+;83.0859:[C6H11]+;95.0862:[C7H12-H]+;97.1015:[C7H12]+H+;107.0857:[C8H13-2H]+;109.101:[C8H13]+;121.1011:[C9H15-2H]+;123.1182:[C9H15]+;237.1432:[C14H23O3-2H]+;265.1743:[C16H26O3-H]+;377.302:[C24H40O3]+H+;378.3068:[C24H40O3+H]+H+;379.3077:[C24H41O3+H]+H+ UHFFFAOYSA CSXQRUZQGRCJDJ 367.5734978739297 67.0537_33.0;69.0703_22.0;71.0849_20.0;81.0691_25.5;83.0859_28.5;95.0862_50.0;97.1015_20.5;107.0857_41.5;109.101_35.5;121.1011_27.0;123.1182_36.5;237.1432_26.0;265.1743_21.0;377.302_999.0;378.3068_239.8;379.3077_69.9 16 41 1666 1666_CNP0150844 0.3962517004052832 0.9810412332341204 InChI=1S/C25H44O4/c1-18(2)16-22(27)29-17-23(4)12-7-13-24(5)20(23)10-14-25(6,28)21(24)9-8-19(3)11-15-26/h16,19-21,26,28H,7-15,17H2,1-6H3 908.0;708.0;696.0;348.0;908.0;448.0;708.0;1191.0;1156.0;1056.0;1244.0;1044.0;1244.0;1044.0;1244.0;796.0 2 67.0537:[C][C][C]([C])[C];69.0703:[C][C][C]([C])[C];71.0849:[C][C][C]([C])[C];81.0691:[C][C][C]([C])[C][C];83.0859:[C][C][C]([C])[C][C];95.0862:[C]([C][C]([C])[C][C])[C];97.1015:[C]([C][C]([C])[C][C])[C];107.0857:[C]1[C][C][C]([C])[C][C]1[C];109.101:[C]1[C][C][C]([C])[C][C]1[C];121.1011:[C]1[C][C][C]([C])[C]([C])[C]1[C];123.1182:[C]1[C][C][C]([C])[C]([C])[C]1[C];237.1432:[C]1[C][C][C]([C])[C]([C][C][C]([C])[O])C1([C])[C]O[C]=O;265.1743:[C]1[C][C]C2([C])[C]([C][C]C([C])([C]2[C])[O])C1([C])[C]O[C]=O;377.302:[C]([C][C]([C])[C])[C]1C2([C])[C][C][C]C([C])([C]OC([C]=C([C])[C])=O)[C]2[C][C]C1([C])[O];378.3068:[C]([C][C]([C])[C])[C]1C2([C])[C][C][C]C([C])([C]OC([C]=C([C])[C])=O)[C]2[C][C]C1([C])[O];379.3077:[C]([C][C]([C])[C][C][O])[C]1C2([C])[C][C][C]C([C])([C]O[C][C]=[C][C])[C]2[C][C]C1([C])[O] 408.323959888 CNP0280238 C25H44O4 67.0537:[C5H9-2H]+;69.0703:[C5H9]+;71.0849:[C5H10]+H+;81.0691:[C6H11-2H]+;83.0859:[C6H11]+;95.0862:[C7H12-H]+;97.1015:[C7H12]+H+;107.0857:[C8H13-2H]+;109.101:[C8H13]+;121.1011:[C9H15-2H]+;123.1182:[C9H15]+;237.1432:[C14H23O3-2H]+;265.1743:[C16H26O3-H]+;377.302:[C24H40O3]+H+;378.3068:[C24H40O3+H]+H+;379.3077:[C24H41O3+H]+H+ UHFFFAOYSA DNPNGMPLSLKKCQ 367.5734978739297 67.0537_33.0;69.0703_22.0;71.0849_20.0;81.0691_25.5;83.0859_28.5;95.0862_50.0;97.1015_20.5;107.0857_41.5;109.101_35.5;121.1011_27.0;123.1182_36.5;237.1432_26.0;265.1743_21.0;377.302_999.0;378.3068_239.8;379.3077_69.9 16 41 1666 1666_CNP0280238 0.3972416451109186 0.947634589853646 InChI=1S/C25H44O4/c1-22(2)18-14-11-9-7-5-3-4-6-8-10-12-15-19-23(27)25(29)24(28)20-16-13-17-21-26/h22-29H,3-12,14-15,18-19,21H2,1-2H3 796.0;348.0;348.0;348.0;448.0;796.0;796.0;796.0;796.0;896.0;796.0 2 69.0703:[C]([C])[C][C][C];71.0849:[C]([C])[C]([C])[C];83.0859:[C]([C])[C][C][C][C];97.1015:[C]([C])[C][C][C][C][C];149.0239:C(C#[C])#C[C]([C]([C]([C])[O])[O])[O];150.0269:C(C#[C])#C[C]([C]([C]([C])[O])[O])[O];225.1107:[C]([C])[C][C][C]([C]([C](C#CC#C[C][O])[O])[O])[O];237.1432:[C]([C])[C][C][C][C][C][C]([C]([C](C#CC#[C])[O])[O])[O];265.1743:[C]([C][C])[C][C][C][C][C][C][C]([C]([C](C#CC#[C])[O])[O])[O];377.302:[C]([C][C][C][C][C][C][C][C]([C])[C])[C][C][C][C][C][C][C]([C]([C](C#CC#[C])[O])[O])[O];378.3068:[C]([C][C][C][C][C][C][C][C]([C])[C])[C][C][C][C][C][C][C]([C]([C](C#CC#[C])[O])[O])[O] 408.323959888 CNP0435747 C25H44O4 69.0703:[C5H10-H]+;71.0849:[C5H11]+;83.0859:[C6H12-H]+;97.1015:[C7H14-H]+;149.0239:[C8H7O3-2H]+;150.0269:[C8H7O3-H]+;225.1107:[C12H17O4]+;237.1432:[C14H19O3+H]+H+;265.1743:[C16H23O3+H]+H+;377.302:[C24H40O3]+H+;378.3068:[C24H40O3+H]+H+ UHFFFAOYSA XIXVRAUWGTZFDK 355.0567999578723 69.0703_22.0;71.0849_20.0;83.0859_28.5;97.1015_20.5;149.0239_229.8;150.0269_28.0;225.1107_23.0;237.1432_26.0;265.1743_21.0;377.302_999.0;378.3068_239.8 11 41 1666 1666_CNP0435747 0.37922590864202954 0.8333217483448708 InChI=1S/C23H41N3O3/c1-15(16-7-5-4-6-8-16)17-9-10-22(2,28)18-14-20(27)23(29,19(18)13-17)11-12-26-21(24)25-3/h16-20,27-29H,1,4-14H2,2-3H3,(H3,24,25,26)/p+1 1044.0;796.0;696.0;765.0;1044.0;348.0;696.0;405.0;960.0;1060.0;1408.0;348.0;796.0;696.0;1156.0;1201.0;796.0;853.0 2 67.0537:[C][C][C][C]=[C];69.0703:[C]([C][C][C])[C];71.0849:[C]([C][C][C])[C];81.0691:[C][C][C]([C])[C]=[C];83.0859:[C]1[C][C][C][C][C]1;95.0862:[C]1[C][C][C][C]([C]1)[C];97.1015:[C]1[C][C][C][C]([C]1)[C];107.0857:[C]1[C][C][C][C]([C]1)[C][C];109.101:[C]1[C][C][C][C]([C]1)[C]=[C];121.1011:[C]1[C][C][C][C]([C]1)C(=[C])[C];123.1182:[C]1[C][C][C][C]([C]1)C(=[C])[C];192.1827:[C]1[C][C][C][C]([C]1)C(=[C])[C]([C][C][C][C])[C];225.1107:[C]([C]C1([C][C]([C][C]1[O])C([C])([C])[O])[O])[N][C]=[N+];237.1432:[C]1[C][C]([C][C]2[C]([C][C](C2([C])[O])[O])C1([C])[O])[C]=[C];265.1743:[C]1[C][C]([C][C]2[C]([C][C](C2([C][C][N])[O])[O])C1([C])[O])[C]=[C];377.302:[C]1[C][C][C][C]([C]1)C(=[C])[C]2[C][C]C([C])([C]3[C][C]C([C][C][N]C(=[N+])[N])([C]3[C]2)[O])[O];378.3068:[C]1[C][C][C][C]([C]1)C(=[C])[C]2[C][C]C([C])([C]([C])[C]([C]2)[C]([C][C][N]C(=[N+])[N][C])[O])[O];379.3077:[C]1[C][C][C][C]([C]1)C(=[C])[C]2[C][C]C([C])([C]3[C][C](C([C][C][N][C]=[N+])([C]3[C]2)[O])[O])[O] 408.3220686240901 CNP0068937 C23H42N3O3+ 67.0537:[C5H7]+;69.0703:[C5H10-H]+;71.0849:[C5H10]+H+;81.0691:[C6H9]+;83.0859:[C6H11]+;95.0862:[C7H11]+;97.1015:[C7H11+H]+H+;107.0857:[C8H12-H]+;109.101:[C8H13]+;121.1011:[C9H14-H]+;123.1182:[C9H14]+H+;192.1827:[C14H22+H]+H+;225.1107:[C11H19N2O3-2H]+;237.1432:[C14H22O3-H]+;265.1743:[C15H25NO3-2H]+;377.302:[C22H37N3O2+H]+H+;378.3068:[C22H40N3O2]+;379.3077:[C22H37N2O3+H]+H+ UHFFFAOYSA GVGSJJACLILKTL 312.22641772534365 67.0537_33.0;69.0703_22.0;71.0849_20.0;81.0691_25.5;83.0859_28.5;95.0862_50.0;97.1015_20.5;107.0857_41.5;109.101_35.5;121.1011_27.0;123.1182_36.5;192.1827_22.0;225.1107_23.0;237.1432_26.0;265.1743_21.0;377.302_999.0;378.3068_239.8;379.3077_69.9 18 41 1666 1666_CNP0068937 0.3520696814096676 0.7738750066776617 InChI=1S/C25H44O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-25(29)23(27)20-19-22(26)24(25)28/h9-10,19-20,22,24,26,28-29H,2-8,11-18,21H2,1H3 796.0;696.0;348.0;796.0;796.0;696.0;696.0;696.0;796.0;696.0;796.0;796.0;896.0;708.0;972.0 2 67.0537:[C]([C])[C][C]=[C];69.0703:[C]([C])[C][C]=[C];71.0849:[C]([C])[C][C][C];81.0691:[C]([C])[C][C][C]=[C];83.0859:[C]([C])[C][C][C]=[C];95.0862:[C]([C])[C][C][C][C]=[C];97.1015:[C]([C])[C][C][C][C]=[C];109.101:[C]([C])[C][C][C][C][C]=[C];123.1182:[C]([C])[C][C][C][C][C][C]=[C];192.1827:[C]([C])[C][C][C][C][C][C]=[C][C][C][C][C][C];237.1432:[C]([C])[C][C][C][C][C][C]C1(C([C]=[C][C][C]1[O])=O)[O];265.1743:[C]([C])[C][C][C][C][C][C][C][C]C1(C([C]=[C][C][C]1[O])=O)[O];377.302:[C]([C])[C][C][C][C][C][C][C]=[C][C][C][C][C][C][C][C][C][C]C(C([C]=[C])=O)([C][O])[O];378.3068:[C]([C])[C][C][C][C][C][C][C]=[C][C][C][C][C][C][C][C][C][C]C(C([C]=[C])=O)([C][O])[O];379.3077:[C]([C])[C][C][C][C][C][C][C]=[C][C][C][C][C][C][C][C][C][C]C(C([C]=[C])=O)([C][O])[O] 408.323959888 CNP0077460 C25H44O4 67.0537:[C5H8-H]+;69.0703:[C5H8]+H+;71.0849:[C5H11]+;81.0691:[C6H10-H]+;83.0859:[C6H10]+H+;95.0862:[C7H12-H]+;97.1015:[C7H12]+H+;109.101:[C8H14-H]+;123.1182:[C9H16-H]+;192.1827:[C14H26-2H]+;237.1432:[C14H21O3]+;265.1743:[C16H24O3]+H+;377.302:[C24H42O3-H]+;378.3068:[C24H42O3]+;379.3077:[C24H42O3]+H+ UHFFFAOYSA WSLKVXXQIATOBK 289.9530962465009 67.0537_33.0;69.0703_22.0;71.0849_20.0;81.0691_25.5;83.0859_28.5;95.0862_50.0;97.1015_20.5;109.101_35.5;123.1182_36.5;192.1827_22.0;237.1432_26.0;265.1743_21.0;377.302_999.0;378.3068_239.8;379.3077_69.9 15 41 1666 1666_CNP0077460 0.3771069549834862 0.7083259624359858 InChI=1S/C25H44O4/c1-4-6-8-10-12-14-15-17-19-21-23-25(3,29-24(21)26)28-22(27-23)20-18-16-13-11-9-7-5-2/h19,22-23H,4-18,20H2,1-3H3 1044.0;796.0;348.0;1068.0;1044.0;796.0;1056.0;808.0;1044.0;796.0;1244.0;1044.0;1244.0;1044.0;960.0;796.0;696.0;1068.0;1068.0 2 67.0537:[C]([C])[C][C]=[C];69.0703:[C]([C])[C][C][C];71.0849:[C]([C])[C][C][C];81.0691:[C]([C])[C][C][C]=[C];83.0859:[C]([C])[C][C][C][C];95.0862:[C]([C])[C][C][C][C]=[C];97.1015:[C]([C])[C][C][C][C][C];107.0857:[C]([C])[C][C][C][C][C]=[C];109.101:[C]([C])[C][C][C][C][C]=[C];121.1011:[C]([C])[C][C][C][C][C][C]=[C];123.1182:[C]([C])[C][C][C][C][C][C]=[C];141.0165:[C]12[C]C(=O)OC1([C])O[C]O2;167.0331:[C]([C])=C1[C]2C([C])(O[C]O2)OC1=O;225.1107:[C]([C])[C][C][C][C]=C1[C]2C([C])(O[C]O2)OC1=O;237.1432:[C]([C])[C][C][C][C][C][C][C]=C1[C]([C]([C])OC1=O)[O];265.1743:[C]([C])[C][C][C][C][C][C][C][C]OC1([C])[C]C(=[C])C(=O)O1;377.302:[C]([C])[C][C][C][C][C][C][C][C]OC1([C])[C]C(=[C][C][C][C][C][C][C][C][C])C(=O)O1;378.3068:[C]([C])[C][C][C][C][C][C][C][C]=[C]C(=O)O[C]([C])O[C][C][C][C][C][C][C][C][C][C];379.3077:[C]([C])[C][C][C][C][C][C][C][C]=[C][C]1C([C])(O[C]([C][C][C][C][C][C][C][C][C])O1)[O] 408.323959888 CNP0356504 C25H44O4 67.0537:[C5H7]+;69.0703:[C5H10-H]+;71.0849:[C5H11]+;81.0691:[C6H9]+;83.0859:[C6H12-H]+;95.0862:[C7H11]+;97.1015:[C7H14-H]+;107.0857:[C8H13-2H]+;109.101:[C8H13]+;121.1011:[C9H15-2H]+;123.1182:[C9H15]+;141.0165:[C6H5O4]+;167.0331:[C8H8O4-H]+;225.1107:[C12H16O4]+H+;237.1432:[C14H21O3]+;265.1743:[C16H25O3]+;377.302:[C24H41O3]+;378.3068:[C24H42O3]+;379.3077:[C24H44O3-H]+ UHFFFAOYSA GFTJDZSXIJIXDB 265.3933828950276 67.0537_33.0;69.0703_22.0;71.0849_20.0;81.0691_25.5;83.0859_28.5;95.0862_50.0;97.1015_20.5;107.0857_41.5;109.101_35.5;121.1011_27.0;123.1182_36.5;141.0165_21.0;167.0331_32.5;225.1107_23.0;237.1432_26.0;265.1743_21.0;377.302_999.0;378.3068_239.8;379.3077_69.9 19 41 1666 1666_CNP0356504 0.31173348329187855 0.6428088579822806 InChI=1S/C25H44O4/c1-3-5-8-14-22(26)18-12-20-24(28)16-10-7-11-17-25(29)21-13-19-23(27)15-9-6-4-2/h3-21H2,1-2H3 796.0;348.0;1091.0;1291.0;1091.0;1091.0;1191.0;1291.0;1091.0;1291.0;1291.0;796.0;796.0 2 69.0703:[C]([C][C][C])[C];71.0849:[C]([C])[C][C][C];81.0691:[C]([C])[C][C][C][C];83.0859:[C]([C])[C][C][C][C];95.0862:[C]([C])[C][C][C][C][C];97.1015:[C]([C])[C][C][C][C][C];109.101:[C]([C])[C][C][C][C][C][C];123.1182:[C]([C])[C][C][C][C][C][C][C];237.1432:[C]([C])[C]C([C][C][C]C([C][C][C][C][C][C]=O)=O)=O;265.1743:[C]([C])[C][C]C([C][C][C]C([C][C][C][C][C]C([C])=O)=O)=O;377.302:[C]([C])[C][C][C]C([C][C][C]C([C][C][C][C][C]C([C][C][C][C][C][C][C][C])=O)=O)=O;378.3068:[C]([C])[C][C][C]C([C][C][C]C([C][C][C][C][C]C([C][C][C][C][C][C][C][C])=O)=O)=O;379.3077:[C]([C])[C][C][C]C([C][C][C]C([C][C][C][C][C]C([C][C][C][C][C][C][C][C])=O)=O)=O 408.323959888 CNP0334882 C25H44O4 69.0703:[C5H10-H]+;71.0849:[C5H11]+;81.0691:[C6H11-2H]+;83.0859:[C6H11]+;95.0862:[C7H13-2H]+;97.1015:[C7H13]+;109.101:[C8H15-2H]+;123.1182:[C9H17-2H]+;237.1432:[C14H22O3-H]+;265.1743:[C16H26O3-H]+;377.302:[C24H41O3]+;378.3068:[C24H41O3]+H+;379.3077:[C24H41O3+H]+H+ UHFFFAOYSA PAJGQOXXDXBKCI 240.8456366446181 69.0703_22.0;71.0849_20.0;81.0691_25.5;83.0859_28.5;95.0862_50.0;97.1015_20.5;109.101_35.5;123.1182_36.5;237.1432_26.0;265.1743_21.0;377.302_999.0;378.3068_239.8;379.3077_69.9 13 41 1666 1666_CNP0334882 0.31617980312755367 0.1927353030412625 InChI=1S/C26H40N4/c1-17(2)23-14-20(15-25-28-24-8-6-7-18(3)26(24)29-25)19(4)13-21(23)16-27-22-9-11-30(5)12-10-22/h6-8,13,17,20-23,27H,9-12,14-16H2,1-5H3,(H,28,29) 1001.0;796.0;696.0;1044.0;1001.0;1226.0;610.0;1201.0;1001.0;1244.0;1044.0;1201.0;1001.0;1044.0;796.0;796.0 2 67.0537:[C]([C])=[C][C][C];69.0703:[C]([C])([C])[C][C];71.0849:[C]([C])([C])[C][C];81.0691:C([C])(=[C])[C]([C])[C];83.0859:[C]([C])([C])[C][C][C];91.0543:[c]1[c][c][c][c]c1[C];95.0862:[C]([C])([C])[C]([C])[C][C];97.1015:[C]([C])([C])[C]([C])[C][C];107.0857:[C]([C])([C])[C][C][C]=[C][C];109.101:[C]([C])([C])[C][C][C]=[C][C];121.1011:[C]([C])([C])[C][C]([C]=[C][C])[C];123.1182:[C]([C])([C])[C][C]([C]=[C][C])[C];192.1827:[C]([C])([C])[C]1[C][C]C([C])=[C][C]1[C][N][C][C];237.1432:[c]1[c][c]c2c(c1[C])nc([C][C]3[C][C][C][C]=C3[C])n2;265.1743:[c]1[c][c]c2c(c1[C])nc([C][C]3[C][C]([C][C])[C][C]=C3[C])n2;379.3077:[c]1[c][c]c2c(c1[C])nc([C][C]3[C][C]([C]([C])[C])[C]([C]=C3[C])[C][N][C]([C][C])[C][C])n2 408.32529728 CNP0331829 C26H40N4 67.0537:[C5H7]+;69.0703:[C5H10-H]+;71.0849:[C5H10]+H+;81.0691:[C6H9]+;83.0859:[C6H11]+;91.0543:[C7H6]+H+;95.0862:[C7H13-2H]+;97.1015:[C7H13]+;107.0857:[C8H13-2H]+;109.101:[C8H13]+;121.1011:[C9H15-2H]+;123.1182:[C9H15]+;192.1827:[C13H22N]+;237.1432:[C16H18N2-H]+;265.1743:[C18H22N2-H]+;379.3077:[C25H37N3]+ UHFFFAOYSA YAXATQPBJPKCKR 72.2134677959678 67.0537_33.0;69.0703_22.0;71.0849_20.0;81.0691_25.5;83.0859_28.5;91.0543_24.0;95.0862_50.0;97.1015_20.5;107.0857_41.5;109.101_35.5;121.1011_27.0;123.1182_36.5;192.1827_22.0;237.1432_26.0;265.1743_21.0;379.3077_69.9 16 41 1666 1666_CNP0331829 0.20442831191604424 1.0 InChI=1S/C20H24O4/c1-14(2)6-4-8-16(13-21)10-11-23-18-12-19(22)24-17-9-5-7-15(3)20(17)18/h5-7,9-10,12,21H,4,8,11,13H2,1-3H3 448.0;708.0;708.0;808.0;708.0;1168.0;1044.0;1320.0;1420.0;348.0;1520.0 2 85.1008:[C]([C][C])=C([C])[C];87.0438:[C]([C]=[C][C][O])[O];91.0541:[c]1[c][c][c][c]c1[C];99.0452:[C]([C]=C([C])[C][O])[O];107.0496:[c]1[c][c]c([c]c1[C])o;117.0698:[c]1[c][c][c]c(c1[C])[c][c];163.1136:[C]([C][C][C]=[C][C]O[c][c])=C([C])[C];197.078:[C][C][C]C(=[C][C]O[c][c]c(=O)o)[C][O];255.1256:[C]([C][C]C(=[C][C]O[c]c1c([C])[c][c][c][c]1)[C][O])=[C][C];259.0941:[c]1[c][c]c2c(c1[C])c([c]c(=O)o2)O[C][C]=C([C])[C][O];275.1521:[C]([C][C]C(=[C][C]O[c]c1c([C])[c][c][c]c1o)[C][O])=[C][C] 328.167459248 CNP0323524 C20H24O4 85.1008:[C6H11+H]+H+;87.0438:[C4H6O2]+H+;91.0541:[C7H6]+H+;99.0452:[C5H8O2-H]+;107.0496:[C7H6O]+H+;117.0698:[C9H7+H]+H+;163.1136:[C11H15O]+;197.078:[C10H12O4]+H+;255.1256:[C17H20O2-H]+;259.0941:[C15H15O4]+;275.1521:[C17H20O3+2H]+H+ UHFFFAOYSA HUMPYOCQOJFKOK 298.3953059904519 85.1008_151.5;87.0438_154.7;91.0541_138.6;99.0452_135.3;107.0496_386.7;117.0698_151.5;163.1136_141.8;197.078_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 11 17 1165 1165_CNP0323524 0.6889695377684782 0.966857163225249 InChI=1S/C20H24O4/c1-14(2)6-5-7-15(3)10-11-23-19-13-17-16(12-18(19)22-4)8-9-20(21)24-17/h6,8-10,12-13H,5,7,11H2,1-4H3 448.0;1672.0;1572.0;1168.0;1572.0;908.0;1332.0;348.0;708.0 2 85.1008:[C]([C][C])=C([C])[C];87.0438:[c]([c]O[C])O[C];99.0452:c([c])([c]O[C])O[C];107.0496:[c]1[c]c([c][c][c]1)O[C];163.1136:[C]([C][C]C([C])=[C][C]O[c][c])=[C][C];171.0044:[c]1[c]c2[c][c]c([c]c2oc1=O)O[C];255.1256:[C]([C][C]C([C])=[C][C]Oc1[c]c(c([c])[c][c]1)o)=C([C])[C];259.0941:[c]1[c]c2[c]c(c([c]c2oc1=O)O[C][C]=C([C])[C])O[C];275.1521:[C]([C][C]C([C])=[C][C]Oc1[c]c([c][c]c1O[C])o)=C([C])[C] 328.167459248 CNP0151428 C20H24O4 85.1008:[C6H11+H]+H+;87.0438:[C4H5O2+H]+H+;99.0452:[C5H6O2]+H+;107.0496:[C7H5O+H]+H+;163.1136:[C11H15O]+;171.0044:[C10H5O3-2H]+;255.1256:[C17H19O2]+;259.0941:[C15H15O4]+;275.1521:[C17H22O3]+H+ UHFFFAOYSA NLNMITFNBJXRRP 288.50563906965846 85.1008_151.5;87.0438_154.7;99.0452_135.3;107.0496_386.7;163.1136_141.8;171.0044_135.3;255.1256_138.6;259.0941_999.0;275.1521_135.3 9 17 1165 1165_CNP0151428 0.6710700483170894 0.966857163225249 InChI=1S/C20H24O4/c1-14(2)6-5-7-15(3)12-13-23-17-10-8-16-9-11-18(21)24-19(16)20(17)22-4/h6,8-12H,5,7,13H2,1-4H3 448.0;1672.0;1572.0;1168.0;1572.0;908.0;1332.0;348.0;708.0 2 85.1008:[C]([C][C])=C([C])[C];87.0438:[c]([c]O[C])O[C];99.0452:c([c])([c]O[C])O[C];107.0496:[c]1[c][c][c]c([c]1)O[C];163.1136:[C]([C][C]C([C])=[C][C]O[c][c])=[C][C];171.0044:[c]1[c]c2[c][c]c(=O)oc2[c]c1O[C];255.1256:[C]([C][C]C([C])=[C][C]Oc1[c][c]c([c])c([c]1)o)=C([C])[C];259.0941:[c]1[c]c2[c][c]c(=O)oc2c(c1O[C][C]=C([C])[C])O[C];275.1521:[C]([C][C]C([C])=[C][C]Oc1[c][c][c]c(c1O[C])o)=C([C])[C] 328.16745924799994 CNP0405055 C20H24O4 85.1008:[C6H11+H]+H+;87.0438:[C4H5O2+H]+H+;99.0452:[C5H6O2]+H+;107.0496:[C7H5O+H]+H+;163.1136:[C11H15O]+;171.0044:[C10H5O3-2H]+;255.1256:[C17H19O2]+;259.0941:[C15H15O4]+;275.1521:[C17H22O3]+H+ UHFFFAOYSA MJWGWXGEAHRWOV 288.50563906965846 85.1008_151.5;87.0438_154.7;99.0452_135.3;107.0496_386.7;163.1136_141.8;171.0044_135.3;255.1256_138.6;259.0941_999.0;275.1521_135.3 9 17 1165 1165_CNP0405055 0.6700698850801566 0.9664949891466976 InChI=1S/C20H24O4/c1-14(2)6-5-7-15(3)10-11-23-18-12-16(22-4)13-19-17(18)8-9-20(21)24-19/h6,8-10,12-13H,5,7,11H2,1-4H3 448.0;1784.0;1572.0;1168.0;1572.0;908.0;1332.0;348.0;708.0 2 85.1008:[C]([C][C])=C([C])[C];87.0438:[c]([c][c][O])O[C];99.0452:[c]([c][c]O[C])O[C];107.0496:c1([c][c][c][c][c]1)O[C];163.1136:[C]([C][C]C([C])=[C][C]O[c][c])=[C][C];171.0044:[c]1[c]c2c([c][c][c]c2oc1=O)O[C];255.1256:[C]([C][C]C([C])=[C][C]Oc1[c][c][c]c(c1[c])o)=C([C])[C];259.0941:[c]1[c]c2c([c]c([c]c2oc1=O)O[C])O[C][C]=C([C])[C];275.1521:[C]([C][C]C([C])=[C][C]Oc1[c]c([c]c([c]1)o)O[C])=C([C])[C] 328.167459248 CNP0171318 C20H24O4 85.1008:[C6H11+H]+H+;87.0438:[C4H4O2+2H]+H+;99.0452:[C5H6O2]+H+;107.0496:[C7H5O+H]+H+;163.1136:[C11H15O]+;171.0044:[C10H5O3-2H]+;255.1256:[C17H19O2]+;259.0941:[C15H15O4]+;275.1521:[C17H22O3]+H+ UHFFFAOYSA WXUOSNJWDJOHGW 288.3975680246673 85.1008_151.5;87.0438_154.7;99.0452_135.3;107.0496_386.7;163.1136_141.8;171.0044_135.3;255.1256_138.6;259.0941_999.0;275.1521_135.3 9 17 1165 1165_CNP0171318 0.6713882066704989 0.9646174012097434 InChI=1S/C20H24O4/c1-13(2)6-5-7-14(3)8-9-16-18(23-4)12-17(21)15-10-11-19(22)24-20(15)16/h6,8,10-12,21H,5,7,9H2,1-4H3 448.0;1324.0;1672.0;1772.0;1836.0;908.0;1168.0;348.0;708.0 2 85.1008:[C]([C][C])=C([C])[C];87.0438:[c]([c][c]O[C])[O];99.0452:[c]([c]c([c])O[C])[O];107.0496:[C]([C]=[C][C])[c][c]O[C];163.1136:[C][C][C]C([C])=[C][C][c]c([c])O[C];171.0044:[c]1[c]c2c([c][c]c([C])c2oc1=O)[O];255.1256:[C]([C][C]C([C])=[C][C]c1c([c][c][c]c1o)O[C])=C([C])[C];259.0941:[C]([C]=C([C])[C])c1c([c]c(c2[c][c]c(=O)oc21)[O])O[C];275.1521:[C]([C][C]C([C])=[C][C]c1c([c]c([c]c1o)[O])O[C])=C([C])[C] 328.167459248 CNP0232496 C20H24O4 85.1008:[C6H11+H]+H+;87.0438:[C4H5O2+H]+H+;99.0452:[C5H5O2+H]+H+;107.0496:[C7H9O-2H]+;163.1136:[C11H15O]+;171.0044:[C10H5O3-2H]+;255.1256:[C17H20O2-H]+;259.0941:[C15H15O4]+;275.1521:[C17H22O3]+H+ UHFFFAOYSA NOYGCDJQJHMTMW 287.8373045976959 85.1008_151.5;87.0438_154.7;99.0452_135.3;107.0496_386.7;163.1136_141.8;171.0044_135.3;255.1256_138.6;259.0941_999.0;275.1521_135.3 9 17 1165 1165_CNP0232496 0.6865519368182048 0.9572253126377692 InChI=1S/C20H24O4/c1-13(2)6-7-15-12-16-8-9-17(21)24-19(16)20(18(15)22-5)23-11-10-14(3)4/h6,8-10,12H,7,11H2,1-5H3 1672.0;1684.0;1836.0;1684.0;2384.0;2184.0;2184.0;1332.0;348.0;708.0 2 87.0438:[c]([c]O[C])O[C];91.0541:[C]([C]=C([C])[C])[c][c];99.0452:[C]([C])O[c][c]O[C];107.0496:[C]([C]=C([C])[C])O[c][c];117.0698:[C]([C]=C([C])[C])[c][c][c][c];163.1136:[C]([C]=C([C])[C])c([c][c][c])[c]O[C];197.078:[C]([C]=C([C])[C])Oc([c]O[C])[c]oc=O;255.1256:[C]([C]=C([C])[C])c1[c]c([c])c(c([c]1)O[C][C]=C([C])[C])o;259.0941:[c]1[c]c2[c][c]c(c(c2oc1=O)O[C][C]=C([C])[C])O[C];275.1521:[C]([C]=C([C])[C])c1[c][c]c(c(c1O[C])O[C][C]=C([C])[C])o 328.167459248 CNP0080522 C20H24O4 87.0438:[C4H5O2+H]+H+;91.0541:[C7H8-H]+;99.0452:[C5H6O2]+H+;107.0496:[C7H8O-H]+;117.0698:[C9H11-2H]+;163.1136:[C11H14O]+H+;197.078:[C10H12O4]+H+;255.1256:[C17H19O2]+;259.0941:[C15H15O4]+;275.1521:[C17H22O3]+H+ UHFFFAOYSA KQVXNVAPNVELEE 285.6315400663532 87.0438_154.7;91.0541_138.6;99.0452_135.3;107.0496_386.7;117.0698_151.5;163.1136_141.8;197.078_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 10 17 1165 1165_CNP0080522 0.6762508831125528 0.9559532625022013 InChI=1S/C20H24O4/c1-13(2)8-9-16(21)14(3)10-11-23-18-12-19(22)24-17-7-5-6-15(4)20(17)18/h5-8,10,12,16,21H,9,11H2,1-4H3 708.0;808.0;708.0;1168.0;1320.0;1320.0;1420.0;348.0;1520.0 2 91.0541:[c]1[c][c][c][c]c1[C];99.0452:[C]([C]=C([C])[C][O])[O];107.0496:[c]1[c][c]c([c]c1[C])o;117.0698:[c]1[c][c][c]c(c1[C])[c][c];163.1136:[C]([C]=C([C])[C])[C]C([C])=[C][C]O[c];197.078:[C]([C])[C](C([C])=[C][C]O[c][c]c(=O)o)[O];255.1256:[c]1[c][c][c]c(c1[C])[c]O[C][C]=C([C])[C]([C][C]=[C][C])[O];259.0941:[c]1[c][c]c2c(c1[C])c([c]c(=O)o2)O[C][C]=C([C])[C][O];275.1521:[c]1[c][c]c(c(c1[C])[c]O[C][C]=C([C])[C]([C][C]=[C][C])[O])o 328.167459248 CNP0343827 C20H24O4 91.0541:[C7H6]+H+;99.0452:[C5H8O2-H]+;107.0496:[C7H6O]+H+;117.0698:[C9H7+H]+H+;163.1136:[C11H15O]+;197.078:[C10H12O4]+H+;255.1256:[C17H20O2-H]+;259.0941:[C15H15O4]+;275.1521:[C17H20O3+2H]+H+ UHFFFAOYSA XIQXQZGEDPETFJ 285.25196627691514 91.0541_138.6;99.0452_135.3;107.0496_386.7;117.0698_151.5;163.1136_141.8;197.078_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 9 17 1165 1165_CNP0343827 0.6730717911360519 0.9419109866984542 InChI=1S/C20H24O4/c1-12(2)7-6-10-20(4,22)16-11-14-18(24-16)17-13(3)8-5-9-15(17)23-19(14)21/h5,7-9,16,22H,6,10-11H2,1-4H3 448.0;1056.0;708.0;1256.0;708.0;1256.0;1320.0;2132.0;348.0;1932.0 2 85.1008:[C]([C][C])=C([C])[C];87.0438:C([C])([C])([C][O])[O];91.0541:[c]1[c][c][c][c]c1[C];99.0452:[C]([C])C([C])([C][O])[O];107.0496:[c]1[c][c]c([c]c1[C])o;171.0044:[c]1[c][c]c2c([c]1)c(c([C])c(=O)o2)[O];197.078:[C][C][C]C([C])([C]1[C]c([c]O1)c(=O)o)[O];255.1256:[C]([C][C]C([C])([C]1[C][c]c([c][c][c][c][c])O1)[O])=C([C])[C];259.0941:[c]1[c][c]c2c(c1[C])c3c([C][C](C([C])([C])[O])O3)c(=O)o2;275.1521:[C]([C][C]C([C])([C]1[C][c]c(c(c([C])[c])[c]o)O1)[O])=C([C])[C] 328.167459248 CNP0288566 C20H24O4 85.1008:[C6H11+H]+H+;87.0438:[C4H7O2]+;91.0541:[C7H6]+H+;99.0452:[C5H9O2-2H]+;107.0496:[C7H6O]+H+;171.0044:[C10H5O3-2H]+;197.078:[C10H12O4]+H+;255.1256:[C17H21O2-2H]+;259.0941:[C15H15O4]+;275.1521:[C17H22O3]+H+ UHFFFAOYSA WLCNFVPYTHKEQD 281.0618170916537 85.1008_151.5;87.0438_154.7;91.0541_138.6;99.0452_135.3;107.0496_386.7;171.0044_135.3;197.078_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 10 17 1165 1165_CNP0288566 0.6761515241737814 0.9372036221076508 InChI=1S/C20H24O4/c1-13(2)6-4-7-14(3)10-11-16-19(22)18-15(12-21)8-5-9-17(18)24-20(16)23/h5-6,8-10,21-22H,4,7,11-12H2,1-3H3 448.0;2648.0;1268.0;1520.0;708.0;1044.0;896.0;1584.0;348.0;1932.0 2 85.1008:[C]([C][C])=C([C])[C];87.0438:[c]([C][O])[c][c][O];91.0541:[c]1[c][c][c][c]c1[C];99.0452:[C]([C])c([c][O])c=O;107.0496:[c]1[c][c][c][c]c1[C][O];163.1136:[C]([C][C]C([C])=[C][C][c][c][O])=[C][C];171.0044:[c]1[c][c]c2c([c]1)c(c([C])c(=O)o2)[O];255.1256:[C]([C][C]C([C])=[C][C]c1[c][c]c([c][c])oc1=O)=C([C])[C];259.0941:[c]1[c][c]c2c(c1[C][O])c(c([C][C]=C([C])[C])c(=O)o2)[O];275.1521:[C]([C][C]C([C])=[C][C][c]c(c(c([c])[C][O])[c]o)[O])=C([C])[C] 328.16745924799994 CNP0184050 C20H24O4 85.1008:[C6H11+H]+H+;87.0438:[C4H4O2+2H]+H+;91.0541:[C7H4+2H]+H+;99.0452:[C5H4O2+2H]+H+;107.0496:[C7H6O]+H+;163.1136:[C11H15O]+;171.0044:[C10H5O3-2H]+;255.1256:[C17H18O2]+H+;259.0941:[C15H15O4]+;275.1521:[C17H22O3]+H+ UHFFFAOYSA QXEJTIKYDZWZFU 279.6571615941723 85.1008_151.5;87.0438_154.7;91.0541_138.6;99.0452_135.3;107.0496_386.7;163.1136_141.8;171.0044_135.3;255.1256_138.6;259.0941_999.0;275.1521_135.3 10 17 1165 1165_CNP0184050 0.6688649746372066 0.9313894870465844 InChI=1S/C20H24O4/c1-13(2)6-5-7-14(3)8-9-16-18(22)12-19-17(10-11-23-19)20(16)24-15(4)21/h6,8,10-12,22H,5,7,9H2,1-4H3 448.0;1672.0;1672.0;1572.0;908.0;708.0;348.0;1784.0 2 85.1008:[C]([C][C])=C([C])[C];99.0452:C([C])(=O)O[c][c][C];107.0496:[C]([C]=[C][C])[c]c([c])[O];163.1136:[C]([C][C]C([C])=[C][C][c][c][O])=[C][C];171.0044:[c]1[c]c2c([c][c][c]c2OC([C])=O)o1;255.1256:[C]([C][C]C([C])=[C][C]c1c([c]c2c([c][c]o2)[c]1)[O])=[C][C];259.0941:[C]([C]=C([C])[C])c1c([c]c2c([c][c]o2)c1OC([C])=O)[O];275.1521:[C]([C][C]C([C])=[C][C]c1c([c]c([c]c1[O])o[c])[O])=C([C])[C] 328.167459248 CNP0320803 C20H24O4 85.1008:[C6H11+H]+H+;99.0452:[C5H5O2+H]+H+;107.0496:[C7H8O-H]+;163.1136:[C11H15O]+;171.0044:[C10H5O3-2H]+;255.1256:[C17H18O2]+H+;259.0941:[C15H15O4]+;275.1521:[C17H20O3+2H]+H+ UHFFFAOYSA LSXBPZXDSLLQJG 277.9222509835556 85.1008_151.5;99.0452_135.3;107.0496_386.7;163.1136_141.8;171.0044_135.3;255.1256_138.6;259.0941_999.0;275.1521_135.3 8 17 1165 1165_CNP0320803 0.67958344951403 0.9180603435368814 InChI=1S/C20H24O4/c1-12(2)9-10-20-15(11-16(24-20)19(3,4)23)17(21)13-7-5-6-8-14(13)18(20)22/h5-9,15-16,23H,10-11H2,1-4H3 808.0;1639.0;1920.0;1256.0;1044.0;1168.0;348.0;1756.0 2 87.0438:C([C])([C])([C][O])[O];91.0541:[c]1[c][c][c]c([c]1)[C];107.0496:[c][c][c][c]C([C][C])=O;171.0044:[c]1[c][c]c2c([c]1)C([C]([C]C2=O)[O])=O;197.078:[C]1([C][C](C([C])([C])[O])OC1([C])[C]=O)[C]=O;255.1256:[c]1[c][c]c2c([c]1)C([C]([C][C]=C([C])[C])[C]([C][C])C2=O)=O;259.0941:[c]1[c][c]c2c([c]1)C([C]3[C]([C][C](C([C])([C])[O])O3)C2=O)=O;275.1521:[c]([c])[c]c([c][c])C([C]([C][C]=C([C])[C])O[C]C([C])([C])[O])=O 328.167459248 CNP0325623 C20H24O4 87.0438:[C4H8O2-H]+;91.0541:[C7H4+2H]+H+;107.0496:[C7H6O]+H+;171.0044:[C10H5O3-2H]+;197.078:[C10H13O4]+;255.1256:[C17H17O2+H]+H+;259.0941:[C15H15O4]+;275.1521:[C17H21O3+H]+H+ UHFFFAOYSA MRHRLPQBVGIOOL 273.9448971273871 87.0438_154.7;91.0541_138.6;107.0496_386.7;171.0044_135.3;197.078_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 8 17 1165 1165_CNP0325623 0.7178944465309353 0.90285825154732 InChI=1S/C20H24O4/c1-12(2)6-8-14-15(9-7-13(3)4)19(23-5)18(22)20-16(14)10-11-17(21)24-20/h6-7,10-11,22H,8-9H2,1-5H3 1772.0;1684.0;1572.0;1772.0;1836.0;1168.0;348.0;708.0 2 87.0438:c([c])([c][O])O[C];91.0541:[C]([C]=C([C])[C])[c][c];99.0452:[c]([C])c([c][O])O[C];107.0496:[C]([C]=[C][C])[c][c]O[C];163.1136:[C]([C])[c]c([C][C]=C([C])[C])[c]O[C];255.1256:[C]([C]=C([C])[C])c1c([C][C]=C([C])[C])c([c]c([c]1)o)O[C];259.0941:[C]([C]=C([C])[C])c1[c]c2[c][c]c(=O)oc2c(c1O[C])[O];275.1521:[C]([C]=C([C])[C])c1c([C][C]=C([C])[C])c(c(c([c]1)o)[O])O[C] 328.167459248 CNP0173860 C20H24O4 87.0438:[C4H4O2+2H]+H+;91.0541:[C7H8-H]+;99.0452:[C5H6O2]+H+;107.0496:[C7H9O-2H]+;163.1136:[C11H15O]+;255.1256:[C17H20O2-H]+;259.0941:[C15H15O4]+;275.1521:[C17H22O3]+H+ UHFFFAOYSA QIWDMSGXFPDXDD 269.4086642364669 87.0438_154.7;91.0541_138.6;99.0452_135.3;107.0496_386.7;163.1136_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 8 17 1165 1165_CNP0173860 0.6608310505368067 0.9020739342944748 InChI=1S/C20H24O4/c1-3-4-5-6-7-8-9-12-20(22)24-15-10-11-17-13-14-18(21)19(16-17)23-2/h9-14,16,21H,3-6,15H2,1-2H3 937.0;896.0;796.0;1060.0;708.0;1091.0;1772.0;1324.0;448.0;1324.0 2 85.1008:[C]([C])[C][C][C][C];87.0438:[C](=[C])C(=O)O[C];91.0541:[C]([C])[C]C#C[C]=[C];99.0452:[C](=[C])C(=O)O[C][C];107.0496:[C]([C])C#C[C]=[C][C]=O;163.1136:[C]([C])[C][C][C]C#C[C]=[C][C]O[C];197.078:[C](=[C][C]O[C]=O)[c][c]c(c([c])[O])O[C];255.1256:[C]([C])[C][C][C]C#C[C]=[C]C(=O)O[C][C]=[C]c([c][c])[c];259.0941:C(#[C])[C]=[C]C(=O)O[C][C]=[C]c1[c][c]c(c([c]1)O[C])[O];275.1521:[C]([C])[C][C][C]C#C[C]=[C]C(=O)O[C][C]=[C][c][c][c]O[C] 328.167459248 CNP0315963 C20H24O4 85.1008:[C6H11+H]+H+;87.0438:[C4H4O2+2H]+H+;91.0541:[C7H8-H]+;99.0452:[C5H5O2+H]+H+;107.0496:[C7H6O]+H+;163.1136:[C11H15O]+;197.078:[C10H10O4+2H]+H+;255.1256:[C17H20O2-H]+;259.0941:[C15H13O4+H]+H+;275.1521:[C17H21O3+H]+H+ UHFFFAOYSA SJQLPYXKRCHKGP 269.1746276498106 85.1008_151.5;87.0438_154.7;91.0541_138.6;99.0452_135.3;107.0496_386.7;163.1136_141.8;197.078_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 10 17 1165 1165_CNP0315963 0.67875583062051 0.9007045707577191 InChI=1S/C20H24O4/c1-13(2)4-7-16-8-14(11-19(23)20(16)24-3)5-6-15-9-17(21)12-18(22)10-15/h4,8-12,21-23H,5-7H2,1-3H3 1324.0;1684.0;1324.0;808.0;1772.0;1572.0;1324.0;348.0;1324.0 2 87.0438:c([c])([c]O[C])[O];91.0541:[C]([C]=C([C])[C])[c][c];99.0452:c([c])([c]c([c])[O])[O];107.0496:c1([C])[c][c][c]c([c]1)[O];117.0698:[C]([C]=C([C])[C])[c][c][c][c];163.1136:[C]([C]=C([C])[C])c([c][c][C])[c]O[C];255.1256:[C]([C]c([c][c][C][C]=C([C])[C])[c])c1[c]c([c]c([c]1)[O])[O];259.0941:[C]([C]c1[c][c]c(c([c]1)[O])O[C])c2[c]c([c]c([c]2)[O])[O];275.1521:[C]([C]c1[c]c([C][C]=C([C])[C])c(c([c]1)[O])O[C])[c][c][c][O] 328.167459248 CNP0391378 C20H24O4 87.0438:[C4H5O2+H]+H+;91.0541:[C7H8-H]+;99.0452:[C5H5O2+H]+H+;107.0496:[C7H5O+H]+H+;117.0698:[C9H11-2H]+;163.1136:[C11H15O]+;255.1256:[C17H20O2-H]+;259.0941:[C15H15O4]+;275.1521:[C17H21O3+H]+H+ UHFFFAOYSA CUVVBEWXVFROAW 268.76601599824824 87.0438_154.7;91.0541_138.6;99.0452_135.3;107.0496_386.7;117.0698_151.5;163.1136_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 9 17 1165 1165_CNP0391378 0.6986908988725623 0.9004092641611166 InChI=1S/C20H24O4/c1-13(2)6-8-16-19-15(7-9-18(21)24-19)12-17(22-5)20(16)23-11-10-14(3)4/h6-7,9-10,12H,8,11H2,1-5H3 1672.0;1784.0;1572.0;1684.0;1572.0;1332.0;348.0;708.0 2 87.0438:[c]([c]O[C])O[C];91.0541:[C]([C]=C([C])[C])[c][c];99.0452:c([c])([c]O[C])O[C];107.0496:[C]([C]=C([C])[C])O[c][c];163.1136:[C]([C]=[C][C])[c][c]O[C][C]=C([C])[C];255.1256:[C]([C]=C([C])[C])c1c(c([c])[c][c]c1O[C][C]=C([C])[C])o;259.0941:[c]1[c]c2[c]c(c([c]c2oc1=O)O[C][C]=C([C])[C])O[C];275.1521:[C]([C]=C([C])[C])c1c([c][c]c(c1O[C][C]=C([C])[C])O[C])o 328.167459248 CNP0120932 C20H24O4 87.0438:[C4H5O2+H]+H+;91.0541:[C7H9-2H]+;99.0452:[C5H6O2]+H+;107.0496:[C7H8O-H]+;163.1136:[C11H15O]+;255.1256:[C17H19O2]+;259.0941:[C15H15O4]+;275.1521:[C17H22O3]+H+ UHFFFAOYSA RVMRFKYGMBOODR 268.677897895994 87.0438_154.7;91.0541_138.6;99.0452_135.3;107.0496_386.7;163.1136_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 8 17 1165 1165_CNP0120932 0.6579891013780957 0.8982520831877839 InChI=1S/C20H24O4/c1-12(2)5-6-15-18-13(7-8-20(3,4)24-18)9-16-17(22)10-14(11-21)23-19(15)16/h5,9-10,21H,6-8,11H2,1-4H3 1651.0;1672.0;1836.0;1256.0;808.0;348.0;1508.0 2 87.0438:c([c][c])([C][O])o;107.0496:[C]1[C]c([c])[c]O[C]1[C];163.1136:[C]([C])[c]c1c([C][C]C([C])([C])O1)[c];171.0044:[c]1[c]c2c([c]c([C][O])oc2[c][c]1)=O;255.1256:[C]([C]=C([C])[C])c1c2c([C][C]C([C])([C])O2)[c]c(c=O)[c]1;259.0941:[C]1[C]c2[c]c3c([c]c([C][O])oc3[c]c2OC1([C])[C])=O;275.1521:[C]([C]=[C][C])c1c2c([C][C]C([C])([C])O2)[c][c]c1o[c][C][O] 328.16745924799994 CNP0237548 C20H24O4 87.0438:[C4H4O2+2H]+H+;107.0496:[C7H8O-H]+;163.1136:[C11H14O]+H+;171.0044:[C10H5O3-2H]+;255.1256:[C17H20O2-H]+;259.0941:[C15H15O4]+;275.1521:[C17H20O3+2H]+H+ UHFFFAOYSA ZZPJMNIXHXKRKW 268.03420521937966 87.0438_154.7;107.0496_386.7;163.1136_141.8;171.0044_135.3;255.1256_138.6;259.0941_999.0;275.1521_135.3 7 17 1165 1165_CNP0237548 0.6743776762784023 0.8975539980348285 InChI=1S/C20H24O4/c1-7-20(4,5)15-11-14-10-13(9-8-12(2)3)16(21)18(23-6)17(14)24-19(15)22/h7-8,10-11,21H,1,9H2,2-6H3 1772.0;1684.0;1320.0;1056.0;2032.0;2032.0;1256.0;348.0;1156.0 2 87.0438:c([c])([c]O[C])[O];91.0541:[C]([C]=C([C])[C])[c][c];99.0452:c([c][C]([C])[C])(=O)o;107.0496:[C](=[C])[C]([C])c([c])c=O;117.0698:[C](=[C])C([C])([C])[c][c][c][c];163.1136:[C](=[C])C([C])([C])[c][c][c][c][c]O[C];255.1256:[C]([C]=C([C])[C])c1[c]c([c][c][C]([C])[C])[c]c(c1[O])O[C];259.0941:[C](=[C])C([C])([C])c1[c]c2[c][c]c(c(c2oc1=O)O[C])[O];275.1521:[C]([C]=C([C])[C])c1[c]c([c][c][C]([C])[C])c(c(c1[O])O[C])o 328.167459248 CNP0170135 C20H24O4 87.0438:[C4H4O2+2H]+H+;91.0541:[C7H8-H]+;99.0452:[C5H6O2]+H+;107.0496:[C7H7O]+;117.0698:[C9H10-H]+;163.1136:[C11H13O+H]+H+;255.1256:[C17H21O2-2H]+;259.0941:[C15H15O4]+;275.1521:[C17H21O3+H]+H+ UHFFFAOYSA YQFOLGLNDZRLBW 267.8258998865561 87.0438_154.7;91.0541_138.6;99.0452_135.3;107.0496_386.7;117.0698_151.5;163.1136_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 9 17 1165 1165_CNP0170135 0.6591098792094381 0.8945422335615741 InChI=1S/C20H24O4/c1-7-19(2,3)14-9-12-8-13(10-17-20(4,5)24-17)15(22-6)11-16(12)23-18(14)21/h7-9,11,17H,1,10H2,2-6H3 2396.0;1915.0;1320.0;1056.0;2032.0;2132.0;1256.0;348.0;1156.0 2 87.0438:[c]([c][c]o)O[C];91.0541:[C](=[C])C([C])([C])[c][c];99.0452:c([c][C]([C])[C])(=O)o;107.0496:[C](=[C])[C]([C])c([c])c=O;117.0698:[C](=[C])C([C])([C])[c][c][c][c];163.1136:[C](=[C])C([C])([C])[c][c]c([c])c([c])o;255.1256:c1([c]c([C][C]2C([C])([C])O2)c([c][c]1)O[C])[c][c][C]([C])[C];259.0941:c12[c]c([C][C]3C([C])([C])O3)c([c]c1oc([c][c]2)=O)O[C];275.1521:c1([c]c([C][C]2C([C])([C])O2)c([c]c1o)O[C])[c][c][C]([C])[C] 328.167459248 CNP0290345 C20H24O4 87.0438:[C4H4O2+2H]+H+;91.0541:[C7H9-2H]+;99.0452:[C5H6O2]+H+;107.0496:[C7H7O]+;117.0698:[C9H10-H]+;163.1136:[C11H12O+2H]+H+;255.1256:[C17H21O2-2H]+;259.0941:[C15H15O4]+;275.1521:[C17H21O3+H]+H+ UHFFFAOYSA BEFLWKHENQGMGF 266.9272035049882 87.0438_154.7;91.0541_138.6;99.0452_135.3;107.0496_386.7;117.0698_151.5;163.1136_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 9 17 1165 1165_CNP0290345 0.682325364957509 0.8621853864200048 InChI=1S/C20H24O4/c1-13(2)6-7-15-17(22-5)12-18(23-11-10-14(3)4)16-8-9-19(21)24-20(15)16/h6,8-10,12H,7,11H2,1-5H3 1784.0;1684.0;1572.0;1772.0;1332.0;348.0;708.0 2 87.0438:[c]([c][c][O])O[C];91.0541:[C]([C]=C([C])[C])[c][c];99.0452:[c]([c][c]O[C])O[C];107.0496:[C]([C]=[C][C])[c][c]O[C];255.1256:[C]([C]=C([C])[C])c1[c][c]c(c([c])c1o)O[C][C]=C([C])[C];259.0941:[c]1[c]c2c([c]c([c]c2oc1=O)O[C])O[C][C]=C([C])[C];275.1521:[C]([C]=C([C])[C])c1c([c]c([c]c1o)O[C][C]=C([C])[C])O[C] 328.167459248 CNP0327547 C20H24O4 87.0438:[C4H4O2+2H]+H+;91.0541:[C7H8-H]+;99.0452:[C5H6O2]+H+;107.0496:[C7H9O-2H]+;255.1256:[C17H19O2]+;259.0941:[C15H15O4]+;275.1521:[C17H22O3]+H+ UHFFFAOYSA CHXXLEUCXDMIPM 257.2720722012933 87.0438_154.7;91.0541_138.6;99.0452_135.3;107.0496_386.7;255.1256_138.6;259.0941_999.0;275.1521_135.3 7 17 1165 1165_CNP0327547 0.6495094289792804 0.8594915347031185 InChI=1S/C20H24O4/c1-13(2)3-9-16-19(23)12-10-17(20(16)24)18(22)11-6-14-4-7-15(21)8-5-14/h4-5,7-8,10,12-13,21,23-24H,3,6,9,11H2,1-2H3 1324.0;1772.0;808.0;1572.0;348.0;808.0;1584.0;448.0;1324.0 2 85.1008:[C]([C][C]([C])[C])[c];87.0438:c([C])([c][O])[c][O];91.0541:[c]1[c]c([c][c][c]1)[C];99.0452:[C]([C])c([c][O])[c][O];107.0496:[c]1[c]c([c][c]c1[O])[C];163.1136:[C]([C][C]([C])[C])c1[c][c][c][c]c1[O];255.1256:[C]([C][C]([C])[C])c1[c][c][c]c(C([C][C]c([c])[c])=O)c1[O];259.0941:[c]1[c]c([c][c]c1[O])[C][C]C(c2[c][c]c([c]c2[O])[O])=O;275.1521:[C]([C][C]([C])[C])c1c([c][c]c(C([C][C]c([c])[c])=O)c1[O])[O] 328.16745924799994 CNP0264270 C20H24O4 85.1008:[C6H11+H]+H+;87.0438:[C4H4O2+2H]+H+;91.0541:[C7H5+H]+H+;99.0452:[C5H6O2]+H+;107.0496:[C7H7O]+;163.1136:[C11H13O+H]+H+;255.1256:[C17H19O2]+;259.0941:[C15H13O4+H]+H+;275.1521:[C17H21O3+H]+H+ UHFFFAOYSA IUEGEIDZUOYQCQ 256.46823949394013 85.1008_151.5;87.0438_154.7;91.0541_138.6;99.0452_135.3;107.0496_386.7;163.1136_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 9 17 1165 1165_CNP0264270 0.8604457544245689 0.8587216761260535 InChI=1S/C20H24O4/c1-11(2)6-8-14-18(22)15(9-7-12(3)4)20-17(19(14)23)16(21)10-13(5)24-20/h6-7,10,22-23H,8-9H2,1-5H3 1772.0;1684.0;1936.0;2396.0;2020.0;1068.0;348.0;1508.0 2 87.0438:c([C])([c][O])[c][O];91.0541:[C]([C]=C([C])[C])[c][c];99.0452:[C]([C])c([c][O])[c][O];107.0496:[C]([C]=C([C])[C])[c][c]o;163.1136:[C]([C]=C([C])[C])[c]c([c])oc([C])[c];255.1256:[C]([C]=C([C])[C])c1[c]c([C][C]=C([C])[C])[c]c(c=O)c1[O];259.0941:[C]([C]=C([C])[C])c1c([c]c(c2c([c]c([C])oc12)=O)[O])[O];275.1521:[C]([C]=[C][C])c1c(c([C][C]=C([C])[C])c([c]c1[O])o[c][C])[O] 328.167459248 CNP0114359 C20H24O4 87.0438:[C4H4O2+2H]+H+;91.0541:[C7H8-H]+;99.0452:[C5H5O2+H]+H+;107.0496:[C7H9O-2H]+;163.1136:[C11H13O+H]+H+;255.1256:[C17H18O2]+H+;259.0941:[C15H15O4]+;275.1521:[C17H20O3+2H]+H+ UHFFFAOYSA GNRZYLVLEDQAKH 256.2385173082675 87.0438_154.7;91.0541_138.6;99.0452_135.3;107.0496_386.7;163.1136_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 8 17 1165 1165_CNP0114359 0.6591615904204263 0.8433796253385714 InChI=1S/C20H24O4/c1-13(2)6-8-22-16-10-15(5)20-17(23-9-7-14(3)4)12-19(21)24-18(20)11-16/h6-7,10-12H,8-9H2,1-5H3 1168.0;1520.0;1168.0;1572.0;1420.0;360.0;1520.0 2 91.0541:c1([C])[c][c][c][c][c]1;99.0452:[C]([C])O[c][c]c=O;107.0496:c1([C])[c]c([c][c][c]1)[O];163.1136:[C]([C]=C([C])[C])Oc([c]c([C])[c])[c];255.1256:[C]([C]=[C][C])Oc1[c]c([C])c([c]O[C][C]=C([C])[C])[c][c]1;259.0941:[C]([C]=C([C])[C])Oc1[c]c(=O)oc2[c]c([c]c([C])c12)[O];275.1521:[C]([C]=[C][C])Oc1[c]c([C])c([c]O[C][C]=C([C])[C])c([c]1)o 328.167459248 CNP0382434 C20H24O4 91.0541:[C7H5+H]+H+;99.0452:[C5H4O2+2H]+H+;107.0496:[C7H5O+H]+H+;163.1136:[C11H14O]+H+;255.1256:[C17H20O2-H]+;259.0941:[C15H15O4]+;275.1521:[C17H20O3+2H]+H+ UHFFFAOYSA YYRFSVLPVFHWOJ 251.66052136901567 91.0541_138.6;99.0452_135.3;107.0496_386.7;163.1136_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 7 17 1165 1165_CNP0382434 0.6329901052574659 0.8350247292890612 InChI=1S/C20H24O4/c1-14(6-5-10-20(2,3)4)9-11-23-18-13-17-15(12-16(18)21)7-8-19(22)24-17/h5,7-10,12-13,21H,6,11H2,1-4H3 448.0;1772.0;1672.0;1532.0;1672.0;908.0;1168.0;612.0;708.0 2 85.1008:[C](=[C])C([C])([C])[C];87.0438:c([c])([c]O[C])[O];99.0452:c([c])(c([c])O[C])[O];107.0496:c1([c])[c]c([c][c][c]1)[O];163.1136:[C]([C]=[C]C([C])([C])[C])[C]=[C][C]O[c];171.0044:[c]1[c]c2[c][c]c([c]c2oc1=O)O[C];255.1256:[C]([C]=[C]C([C])([C])[C])C([C])=[C][C]Oc1[c]c([c][c][c]1)o;259.0941:[C]([C])C([C])=[C][C]Oc1[c]c2c([c][c]c(=O)o2)[c]c1[O];275.1521:[C]([C]=[C]C([C])([C])[C])C([C])=[C][C]Oc1[c]c([c][c]c1[O])o 328.167459248 CNP0273724 C20H24O4 85.1008:[C6H11+H]+H+;87.0438:[C4H4O2+2H]+H+;99.0452:[C5H5O2+H]+H+;107.0496:[C7H4O+2H]+H+;163.1136:[C11H16O-H]+;171.0044:[C10H5O3-2H]+;255.1256:[C17H20O2-H]+;259.0941:[C15H14O4]+H+;275.1521:[C17H22O3]+H+ UHFFFAOYSA SLOBVSFFDHLYGR 249.16745960580369 85.1008_151.5;87.0438_154.7;99.0452_135.3;107.0496_386.7;163.1136_141.8;171.0044_135.3;255.1256_138.6;259.0941_999.0;275.1521_135.3 9 17 1165 1165_CNP0273724 0.6253584428197801 0.8192333771545421 InChI=1S/C20H24O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-16-19(24-23-18)17-20(21)22/h2-14,18-19H,1,15-17H2,(H,21,22) 696.0;712.0;696.0;1042.0;712.0;942.0;348.0;696.0;1244.0;1318.0 2 87.0438:[C]1([C])[C][C]OO1;91.0541:[C](=[C])[C]=[C][C]=[C][C];99.0452:[C]1([C])[C][C]([C])OO1;107.0496:[C](=[C])[C]=[C][C][C]([C])[O];117.0698:[C](=[C])[C]=[C][C]=[C][C]=[C][C];163.1136:[C](=[C])[C]=[C][C]=[C][C]=[C][C][C]([C])[O];197.078:[C](=[C])[C]=[C][C][C]1[C][C]([C]C(=O)[O])OO1;255.1256:[C](=[C])[C]=[C][C]=[C][C]=[C][C]=[C][C]=[C][C][C]1[C][C]([C])OO1;259.0941:[C](=[C])[C]=[C][C]=[C][C]=[C][C]=[C][C][C]OO[C][C]C(=O)[O];275.1521:[C]([C])=[C][C]=[C][C]=[C][C]=[C][C]=[C][C][C][C][C]([C]C(=O)[O])[O] 328.167459248 CNP0212378 C20H24O4 87.0438:[C4H6O2]+H+;91.0541:[C7H8-H]+;99.0452:[C5H7O2]+;107.0496:[C7H9O-2H]+;117.0698:[C9H10-H]+;163.1136:[C11H13O+H]+H+;197.078:[C10H13O4]+;255.1256:[C17H19O2]+;259.0941:[C15H17O4-2H]+;275.1521:[C17H20O3+2H]+H+ UHFFFAOYSA JSGYAPYVMBOAFU 244.45539425362088 87.0438_154.7;91.0541_138.6;99.0452_135.3;107.0496_386.7;117.0698_151.5;163.1136_141.8;197.078_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 10 17 1165 1165_CNP0212378 0.6201497074853668 0.8143551057819485 InChI=1S/C20H24O4/c1-11-7-8-13-12-6-5-9-19(2,3)17(12)18(21)20(22)16(13)15(11)14(23-4)10-24-20/h7-8,14,22H,5-6,9-10H2,1-4H3 696.0;1932.0;1244.0;1932.0;1492.0;1756.0;2020.0;1920.0;708.0;696.0;1592.0 2 85.1008:[C][C][C][C]([C])[C];87.0438:[C]([C][O])([c])O[C];91.0541:[C]1[C][C][C]([C])[C]=[C]1;99.0452:[C]([C][O])([c][c])O[C];107.0496:C(=[C])([C]=O)C([C])([C])[C];117.0698:[c]1[c]c([C])[c][c]c1[C][C];163.1136:[C]([C])C([C])([C])C(=C([C])[c][c])[C]=O;197.078:[c][c]c([C])[c][C]([C]O[C]([C]=O)[O])O[C];255.1256:[C]1[C][C]C([C])([C])C2=C1c3[c][c]c([C])[c]c3[C](C2=O)[O];259.0941:[c]1[c]c([C])c2[C]([C]OC3(c2c1C([C])=[C]C3=O)[O])O[C];275.1521:[c]1[c]c([C])c2[C]([C]O[C](c2c1[C]=[C]C([C])([C])[C])[O])O[C] 328.167459248 CNP0354338 C20H24O4 85.1008:[C6H12]+H+;87.0438:[C4H6O2]+H+;91.0541:[C7H9-2H]+;99.0452:[C5H6O2]+H+;107.0496:[C7H8O-H]+;117.0698:[C9H7+H]+H+;163.1136:[C11H13O+H]+H+;197.078:[C10H12O4]+H+;255.1256:[C17H18O2]+H+;259.0941:[C15H14O4]+H+;275.1521:[C17H20O3+2H]+H+ UHFFFAOYSA LOILOFQMQHVTFF 242.99974097469132 85.1008_151.5;87.0438_154.7;91.0541_138.6;99.0452_135.3;107.0496_386.7;117.0698_151.5;163.1136_141.8;197.078_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 11 17 1165 1165_CNP0354338 0.6467874560305855 0.8121516627273079 InChI=1S/C20H24O4/c1-9(2)12-7-6-10(3)14-13(12)8-11(4)17(21)16-15(14)18(22)20(5,24)19(16)23/h8,12-14,19,23-24H,1,3,6-7H2,2,4-5H3 1256.0;1244.0;1392.0;1656.0;1244.0;1144.0;1756.0;696.0;796.0;1060.0 2 87.0438:C([C])([C]=O)([C])[O];91.0541:[C]([C][C]=[C])[C][C]=[C];99.0452:[C](=[C])[C]([C]([C])[O])[O];107.0496:[C][C]C(=[C])[C][C][C]=O;117.0698:[C]1[C]C(=[C])[C][C][C]1[C]=[C];163.1136:[C]1[C]C(=[C])[C][C]([C]=C([C])[C]=O)[C]1;197.078:C([C])(=[C][C])C([C][C](C([C])([C]=O)[O])[O])=O;255.1256:[C]1[C]C(=[C])[C]2[C]([C]=C([C])C([C]=C2[C]=O)=O)[C]1C(=[C])[C];259.0941:C(=[C])([C])[C]1[C][C]=C([C])C(C2=C1C(C([C])([C]2[O])[O])=O)=O;275.1521:[C]1[C]C(=[C])[C]([C]([C])[C]1C(=[C])[C])C2=[C][C](C([C])(C2=O)[O])[O] 328.167459248 CNP0264159 C20H24O4 87.0438:[C4H4O2+2H]+H+;91.0541:[C7H9-2H]+;99.0452:[C5H6O2]+H+;107.0496:[C7H7O]+;117.0698:[C9H11-2H]+;163.1136:[C11H13O+H]+H+;197.078:[C10H11O4+H]+H+;255.1256:[C17H18O2]+H+;259.0941:[C15H16O4-H]+;275.1521:[C17H21O3+H]+H+ UHFFFAOYSA PMTAKUZIYCHAID 242.3422439101693 87.0438_154.7;91.0541_138.6;99.0452_135.3;107.0496_386.7;117.0698_151.5;163.1136_141.8;197.078_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 10 17 1165 1165_CNP0264159 0.6265002527907938 0.8074693719824615 InChI=1S/C20H24O4/c1-6-11(2)18(21)24-17-16-13(4)19(22)23-15(16)10-12(3)14-8-7-9-20(14,17)5/h6,8,15-17H,3-4,7,9-10H2,1-2,5H3 908.0;1044.0;360.0;1256.0;1256.0;1504.0;1420.0;696.0;708.0 2 87.0438:C([C])(=[C])C(=O)[O];91.0541:[C]=1[C][C][C]C1[C]=[C];99.0452:[C]([C])=C([C])C(=O)[O];107.0496:[C]=1[C][C]C([C])([C]1)[C][O];117.0698:[C]=1[C][C]C([C])(C1[C]=[C])[C];197.078:[C]([C])=C([C])C(=O)O[C][C]C(=[C])C(=O)[O];255.1256:[C]=1[C][C]C2([C])C1C(=[C])[C][C][C]([C]=[C])[C]2OC([C][C])=O;259.0941:[C]=1[C][C][C]2C1C(=[C])[C][C]3[C](C(=[C])C(=O)O3)[C]2O[C]=O;275.1521:[C]([C])=C([C])C(=O)O[C]1[C][C]([C]C(=[C])C2=[C][C][C]C21[C])[O] 328.167459248 CNP0288737 C20H24O4 87.0438:[C4H4O2+2H]+H+;91.0541:[C7H7]+;99.0452:[C5H7O2]+;107.0496:[C7H9O-2H]+;117.0698:[C9H11-2H]+;197.078:[C10H11O4+H]+H+;255.1256:[C17H20O2-H]+;259.0941:[C15H14O4]+H+;275.1521:[C17H22O3]+H+ UHFFFAOYSA OBAAEFQEMINIAB 240.94507033062465 87.0438_154.7;91.0541_138.6;99.0452_135.3;107.0496_386.7;117.0698_151.5;197.078_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 9 17 1165 1165_CNP0288737 0.6394512734261297 0.8021443148327367 InChI=1S/C20H24O4/c1-6-10(2)19(21)23-15-9-12(4)14-8-7-11(3)16(14)18-17(15)13(5)20(22)24-18/h6-8,13,15,17-18H,9H2,1-5H3 908.0;1144.0;360.0;1932.0;796.0;1144.0;808.0;696.0;1404.0 2 87.0438:C([C])(=[C])C(=O)[O];91.0541:[C]1=[C][C]=[C]C1=[C][C];99.0452:[C]([C])=C([C])C(=O)[O];107.0496:C([C])([C])=C([C][C])[C][O];117.0698:[C]1=[C]C([C])=[C]C1=C([C])[C];197.078:C([C])(=[C])C(=O)O[C][C]1[C]([C])C(=O)O[C]1;255.1256:[C]([C])=C([C])C(=O)O[C]1[C]C([C])=C2[C]=[C]C([C])=C2[C][C]1;259.0941:[C]1=[C][C]=C2C1=C([C])[C][C]([C]3[C]([C])C(=O)O[C]23)O[C]=O;275.1521:[C]([C])=C([C])C(=O)O[C]1[C]C([C])=[C]C(=[C][C])[C]([C]1[C][C])[O] 328.167459248 CNP0250270 C20H24O4 87.0438:[C4H4O2+2H]+H+;91.0541:[C7H5+H]+H+;99.0452:[C5H7O2]+;107.0496:[C7H6O]+H+;117.0698:[C9H10-H]+;197.078:[C10H11O4+H]+H+;255.1256:[C17H20O2-H]+;259.0941:[C15H14O4]+H+;275.1521:[C17H22O3]+H+ UHFFFAOYSA APSKLIXBMOHBGY 239.35609827301587 87.0438_154.7;91.0541_138.6;99.0452_135.3;107.0496_386.7;117.0698_151.5;197.078_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 9 17 1165 1165_CNP0250270 0.6330827265571352 0.7889092448158389 InChI=1S/C20H24O4/c1-11-7-8-13-12-6-5-9-19(2,3)17(12)18(22)20(23-4)16(13)15(11)14(21)10-24-20/h7-8,14,21H,5-6,9-10H2,1-4H3 696.0;2020.0;1244.0;1932.0;1492.0;1756.0;2020.0;1920.0;1156.0;696.0;1592.0 2 85.1008:[C][C][C][C]([C])[C];87.0438:[C]([c])(O[C])O[C];91.0541:[C]1[C][C][C]([C])[C]=[C]1;99.0452:[c]([C])[c][C]([C][O])[O];107.0496:C(=[C])([C]=O)C([C])([C])[C];117.0698:[c]1[c]c([C])[c][c]c1[C][C];163.1136:[C]([C])C([C])([C])C(=C([C])[c][c])[C]=O;197.078:[c][c]c([C])[c][C]([C]O[C]([C]=O)O[C])[O];255.1256:[C]1[C][C]C([C])([C])C2=C1c3[c][c][c][c]c3[C](C2=O)O[C];259.0941:[c]1[c]c([C])c2[C]([C]OC3(c2c1C([C])=[C]C3=O)O[C])[O];275.1521:[c]1[c]c([C])c2[C]([C]O[C](c2c1[C]=[C]C([C])([C])[C])O[C])[O] 328.167459248 CNP0354568 C20H24O4 85.1008:[C6H12]+H+;87.0438:[C4H5O2+H]+H+;91.0541:[C7H9-2H]+;99.0452:[C5H7O2]+;107.0496:[C7H8O-H]+;117.0698:[C9H7+H]+H+;163.1136:[C11H13O+H]+H+;197.078:[C10H12O4]+H+;255.1256:[C17H17O2+H]+H+;259.0941:[C15H14O4]+H+;275.1521:[C17H20O3+2H]+H+ UHFFFAOYSA PRQPFHSCPMOHHX 235.40681550551855 85.1008_151.5;87.0438_154.7;91.0541_138.6;99.0452_135.3;107.0496_386.7;117.0698_151.5;163.1136_141.8;197.078_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 11 17 1165 1165_CNP0354568 0.6395021772830451 0.7862614074848348 InChI=1S/C20H24O4/c1-6-10(2)19(21)23-15-9-12(4)14-8-7-11(3)16(14)18-17(15)13(5)20(22)24-18/h6-7,14-18H,4-5,8-9H2,1-3H3 908.0;1044.0;360.0;1616.0;1504.0;1420.0;696.0;708.0 2 87.0438:C([C])(=[C])C(=O)[O];91.0541:[C]1[C]=[C][C][C]1[C]=[C];99.0452:[C]([C])=C([C])C(=O)[O];163.1136:[C]1[C]=C([C])[C]([C]1)[C][C]C(=[C])[C]=O;197.078:[C]([C])=C([C])C(=O)O[C][C]C(=[C])C(=O)[O];255.1256:[C]1[C]=C([C])[C]2[C]1C(=[C])[C][C]([C]([C]=[C])[C]2)OC([C][C])=O;259.0941:[C]1[C]=[C][C]2[C]1C(=[C])[C][C]([C]3C(=[C])C(=O)O[C]23)O[C]=O;275.1521:[C]([C])=C([C])C(=O)O[C]1[C]C(=[C])[C]2[C][C]=C([C])[C]2[C]([C]1)[O] 328.167459248 CNP0277491 C20H24O4 87.0438:[C4H4O2+2H]+H+;91.0541:[C7H7]+;99.0452:[C5H7O2]+;163.1136:[C11H12O+2H]+H+;197.078:[C10H11O4+H]+H+;255.1256:[C17H20O2-H]+;259.0941:[C15H14O4]+H+;275.1521:[C17H22O3]+H+ UHFFFAOYSA XIOFMYCOFIZUOU 234.61671327492064 87.0438_154.7;91.0541_138.6;99.0452_135.3;163.1136_141.8;197.078_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 8 17 1165 1165_CNP0277491 0.6329932736399312 0.7844091138886609 InChI=1S/C20H24O4/c1-4-5-6-7-8-9-10-11-23-19-13-16-12-15(2)20(21)24-17(16)14-18(19)22-3/h7-10,12-14H,4-6,11H2,1-3H3 448.0;1672.0;1932.0;1572.0;1168.0;1324.0;1056.0;612.0;1072.0 2 85.1008:[C]([C])[C][C][C]=[C];87.0438:[c]([c]O[C])O[C];91.0541:[c]([C])[c]c([c])[c][c];99.0452:c([c])([c]O[C])O[C];107.0496:[c]1[c][c]c([c][c]1)O[C];163.1136:[C]([C])[C][C][C]=[C][C]=[C][C]O[c][c];255.1256:[C]([C])[C]=[C][C]=[C][C]Oc1[c]c([c][c][C])[c][c]c1O[C];259.0941:[C]([C])=[C][C]Oc1[c]c2[c]c([C])c(=O)oc2[c]c1O[C];275.1521:[C]([C])[C][C][C]=[C][C]=[C][C]Oc1[c]c([c])c([c]c1O[C])o 328.167459248 CNP0284021 C20H24O4 85.1008:[C6H11+H]+H+;87.0438:[C4H5O2+H]+H+;91.0541:[C7H6]+H+;99.0452:[C5H6O2]+H+;107.0496:[C7H5O+H]+H+;163.1136:[C11H16O-H]+;255.1256:[C17H19O2]+;259.0941:[C15H14O4]+H+;275.1521:[C17H21O3+H]+H+ UHFFFAOYSA FKPNWDUQDXELLY 234.06399756050615 85.1008_151.5;87.0438_154.7;91.0541_138.6;99.0452_135.3;107.0496_386.7;163.1136_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 9 17 1165 1165_CNP0284021 0.6139994626689038 0.7788003034583741 InChI=1S/C20H24O4/c1-6-10(2)19(21)23-15-9-12(4)14-8-7-11(3)16(14)18-17(15)13(5)20(22)24-18/h6-7,15-18H,5,8-9H2,1-4H3 908.0;1044.0;360.0;1768.0;1504.0;1420.0;696.0;708.0 2 87.0438:C([C])(=[C])C(=O)[O];91.0541:[C]1[C]=[C][C]C1=[C][C];99.0452:[C]([C])=C([C])C(=O)[O];107.0496:C([C])(=[C])[C]([C][C])[C][O];197.078:[C]([C])=C([C])C(=O)O[C][C]C(=[C])C(=O)[O];255.1256:[C]1[C]=C([C])[C]2C1=C([C])[C][C]([C]([C]=[C])[C]2)OC([C][C])=O;259.0941:[C]1[C]=[C][C]2C1=C([C])[C][C]([C]3C(=[C])C(=O)O[C]23)O[C]=O;275.1521:[C]([C])=C([C])C(=O)O[C]1[C]C([C])=C2[C][C]=C([C])[C]2[C]([C]1)[O] 328.167459248 CNP0039929 C20H24O4 87.0438:[C4H4O2+2H]+H+;91.0541:[C7H7]+;99.0452:[C5H7O2]+;107.0496:[C7H8O-H]+;197.078:[C10H11O4+H]+H+;255.1256:[C17H20O2-H]+;259.0941:[C15H14O4]+H+;275.1521:[C17H22O3]+H+ UHFFFAOYSA RYZIELLAEWNCHI 232.3903548559184 87.0438_154.7;91.0541_138.6;99.0452_135.3;107.0496_386.7;197.078_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 8 17 1165 1165_CNP0039929 0.6314573983951154 0.7767178183270772 InChI=1S/C20H24O4/c1-10(2)13-7-6-11(3)15-14(13)8-12(4)16(21)19-9-18(19,5)24-17(22)20(15,19)23/h8,13-15,23H,1,3,6-7,9H2,2,4-5H3 1492.0;1244.0;1404.0;1768.0;1244.0;1144.0;1856.0;1320.0;796.0;1060.0 2 87.0438:[C]([C])([C])O[C]=O;91.0541:[C]([C][C]=[C])[C][C]=[C];99.0452:C1([C])([C][C]1[C][O])[O];107.0496:[C]([C])C([C]1[C][C]1[C])=O;117.0698:[C]1[C]C(=[C])[C][C][C]1[C]=[C];163.1136:[C]1[C]C(=[C])[C][C]([C]=C([C])[C]=O)[C]1;197.078:[C]([C])C(C12[C]C1([C])OC(C2([C])[O])=O)=O;255.1256:[C]1[C]C(=[C])[C]([C]([C])[C]1C(=[C])[C])[C]2C(=O)OC3([C])[C][C]32;259.0941:C(=[C])([C])[C]1[C][C]=C([C])C(C23[C]C2([C])OC(C13[O])=O)=O;275.1521:[C]1[C]C(=[C])[C]([C]([C])[C]1C(=[C])[C])C2(C(=O)OC3([C])[C][C]32)[O] 328.16745924799994 CNP0421724 C20H24O4 87.0438:[C4H5O2+H]+H+;91.0541:[C7H9-2H]+;99.0452:[C5H6O2]+H+;107.0496:[C7H8O-H]+;117.0698:[C9H11-2H]+;163.1136:[C11H13O+H]+H+;197.078:[C10H10O4+2H]+H+;255.1256:[C17H19O2]+;259.0941:[C15H16O4-H]+;275.1521:[C17H21O3+H]+H+ UHFFFAOYSA VGBQQGAEMBZMIP 231.76895106794444 87.0438_154.7;91.0541_138.6;99.0452_135.3;107.0496_386.7;117.0698_151.5;163.1136_141.8;197.078_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 10 17 1165 1165_CNP0421724 0.6308982164315727 0.7766310298885242 InChI=1S/C20H24O4/c1-11(2)14-10-13-7-6-12(3)16(17(13)19(23)18(14)22)15(21)8-9-20(4,5)24/h6-7,10-11,24H,8-9H2,1-5H3 1144.0;796.0;1539.0;2020.0;1584.0;1244.0;2284.0;1191.0;796.0;1920.0 2 91.0541:[c]1[c]c([C])[c][c][c]1;99.0452:[C]([C][C]=O)[C]([C])[O];107.0496:[C]([C])([C])C(=[C])[C][C]=O;117.0698:[c]([c])c([C]=[C][C]([C])[C])[c];163.1136:[c][c]c([C])[c]C([C][C][C]([C])[C])=O;171.0044:[c]1[c]c([C])c([C]=O)c([c]1)C([C]=O)=O;197.078:[C]([C]C([c][c]C([C]=O)=O)=O)C([C])([C])[O];255.1256:[c]1[c]c([C])c([C][C][C])c2c1[C]=C([C]([C])[C])C(C2=O)=O;259.0941:[c]1[c]c([C])c(C([C][C]C([C])([C])[O])=O)c([c]1)C([C]=O)=O;275.1521:[C]([C]C(c([c][C])c([c][C]=[C][C]([C])[C])[C]=O)=O)C([C])([C])[O] 328.167459248 CNP0422681 C20H24O4 91.0541:[C7H5+H]+H+;99.0452:[C5H8O2-H]+;107.0496:[C7H8O-H]+;117.0698:[C9H10-H]+;163.1136:[C11H14O]+H+;171.0044:[C10H5O3-2H]+;197.078:[C10H11O4+H]+H+;255.1256:[C17H17O2+H]+H+;259.0941:[C15H16O4-H]+;275.1521:[C17H22O3]+H+ UHFFFAOYSA OCTDHGFZGVITEW 231.743053805266 91.0541_138.6;99.0452_135.3;107.0496_386.7;117.0698_151.5;163.1136_141.8;171.0044_135.3;197.078_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 10 17 1165 1165_CNP0422681 0.6363831418272526 0.7761907319930726 InChI=1S/C20H24O4/c1-11(2)14-5-6-20-18(24-20)17(23-19(20)21)8-12(3)7-15-9-13(4)16(10-14)22-15/h7,9,14,17-18H,1,5-6,8,10H2,2-4H3 1508.0;1604.0;2151.0;1404.0;960.0;2282.0;696.0;2251.0;1504.0;796.0;1416.0 2 85.1008:[C][C][C]([C])[C][C];87.0438:[C]1([C][O])[C]([C])O1;91.0541:[C]([C])=[C][c][c][c][C];99.0452:[C]([C])([C]1[C]([C])O1)[O];107.0496:c1([C])[c]c([C])oc1[C];117.0698:[C]([C])=[C][c][c]c([C])[c][C];163.1136:C(=[C])([C])[C]([C])[C]c1c([C])[c][c]o1;197.078:C([C])(=[C][c]o)[C][C]1[C]2C([C])(C(=O)O1)O2;255.1256:C(=[C])([C])[C][C]c1c([C])[c]c([C]=C([C])[C][C][C]2[C]O2)o1;259.0941:C([C])(=[C]c1[c]c([C])c([C])o1)[C][C]2[C]3C([C])(C(=O)O2)O3;275.1521:C(=[C])([C])[C]([C])[C]c1c([C])[c]c([C]=C([C])[C][C]([C][O])[O])o1 328.16745924799994 CNP0325955 C20H24O4 85.1008:[C6H10+2H]+H+;87.0438:[C4H4O2+2H]+H+;91.0541:[C7H8-H]+;99.0452:[C5H6O2]+H+;107.0496:[C7H7O]+;117.0698:[C9H10-H]+;163.1136:[C11H14O]+H+;197.078:[C10H10O4+2H]+H+;255.1256:[C17H20O2-H]+;259.0941:[C15H16O4-H]+;275.1521:[C17H22O3]+H+ UHFFFAOYSA WKMAHQNDLPASAD 231.61167098002576 85.1008_151.5;87.0438_154.7;91.0541_138.6;99.0452_135.3;107.0496_386.7;117.0698_151.5;163.1136_141.8;197.078_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 11 17 1165 1165_CNP0325955 0.6291277790940748 0.7730373967658936 InChI=1S/C20H24O4/c1-6-10(2)19(21)23-16-9-15-11(3)7-8-14-12(4)20(22)24-18(14)17(15)13(16)5/h6-7,14-18H,4-5,8-9H2,1-3H3 908.0;360.0;1680.0;1256.0;1404.0;1420.0;696.0;708.0 2 87.0438:C([C])(=[C])C(=O)[O];99.0452:[C]([C])=C([C])C(=O)[O];107.0496:[C]([C])[C](C(=[C])[C]=O)[C];117.0698:C([C])(=[C])[C]1[C][C]C(=[C])[C]1;163.1136:[C]1[C]=C([C])[C]([C])[C][C]([C]1[C]=[C])[O];255.1256:[C]1[C]=C([C])[C]2[C][C](C(=[C])[C]2[C][C]1[C]=[C])OC([C][C])=O;259.0941:[C]1[C]=[C][C]2[C][C](C(=[C])[C]2[C]3[C]1C(=[C])C(=O)O3)O[C]=O;275.1521:[C]([C])=C([C])C(=O)O[C]1[C][C]2C([C])=[C][C][C][C]([C]2C1=[C])[O] 328.167459248 CNP0005325 C20H24O4 87.0438:[C4H4O2+2H]+H+;99.0452:[C5H7O2]+;107.0496:[C7H7O]+;117.0698:[C9H11-2H]+;163.1136:[C11H14O]+H+;255.1256:[C17H20O2-H]+;259.0941:[C15H14O4]+H+;275.1521:[C17H22O3]+H+ UHFFFAOYSA SIVSTSIMZBDXBG 230.6707305500212 87.0438_154.7;99.0452_135.3;107.0496_386.7;117.0698_151.5;163.1136_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 8 17 1165 1165_CNP0005325 0.6376410454907181 0.7716020442335931 InChI=1S/C20H24O4/c1-10(9-21)15-17(22)13-8-14-12(6-5-7-20(14,3)4)11(2)16(13)19(24)18(15)23/h8,10,21-22H,5-7,9H2,1-4H3 696.0;1144.0;1772.0;796.0;1920.0;1920.0;2020.0;1191.0;696.0;1592.0 2 85.1008:[C][C][C][C]([C])[C];87.0438:[C]([C][O])[C]=[C][O];91.0541:[C]1[C][C][C]([C])[c][c]1;99.0452:[C]([C])([C][O])[C]=[C][O];107.0496:[C]([C])[c]c([C])[c][C]=O;163.1136:[C]([C][C][C]([C])[C])[c]c([C])[c][C]=O;197.078:[C]([C])([C][O])C(=[C][O])C(C([c][c][C])=O)=O;255.1256:[C]1[C][C]C([C])([C])c2[c]c3c(c([C])c12)C([C][C]=C3[O])=O;259.0941:[C]([C])([C][O])C1=C(c2[c][c]c([C])c([C])c2C(C1=O)=O)[O];275.1521:[C]([C])([C][O])[C]=C(c1[c]c([c]c([C])c1[C]=O)C([C])([C])[C])[O] 328.16745924799994 CNP0152694 C20H24O4 85.1008:[C6H12]+H+;87.0438:[C4H5O2+H]+H+;91.0541:[C7H9-2H]+;99.0452:[C5H8O2-H]+;107.0496:[C7H7O]+;163.1136:[C11H15O]+;197.078:[C10H11O4+H]+H+;255.1256:[C17H17O2+H]+H+;259.0941:[C15H14O4]+H+;275.1521:[C17H20O3+2H]+H+ UHFFFAOYSA HPDJDMAPXQNONF 230.24242809194124 85.1008_151.5;87.0438_154.7;91.0541_138.6;99.0452_135.3;107.0496_386.7;163.1136_141.8;197.078_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 10 17 1165 1165_CNP0152694 0.6303771550935741 0.7716020442335931 InChI=1S/C20H24O4/c1-10(9-21)15-17(22)13-8-14-12(6-5-7-20(14,3)4)11(2)16(13)19(24)18(15)23/h8,10,21,23H,5-7,9H2,1-4H3 696.0;1144.0;1772.0;796.0;1920.0;1920.0;2020.0;1191.0;696.0;1592.0 2 85.1008:[C][C][C][C]([C])[C];87.0438:[C]([C][O])[C]=[C][O];91.0541:[C]1[C][C][C]([C])[c][c]1;99.0452:[C]([C])([C][O])[C]=[C][O];107.0496:[C]([C])[c]c([C])[c][C]=O;163.1136:[C]([C][C][C]([C])[C])[c]c([C])[c][C]=O;197.078:[C]([C])([C][O])C([C]=O)=C(C([c][c][C])=O)[O];255.1256:[C]1[C][C]C([C])([C])c2[c]c3c(c([C])c12)C(C(=[C][C]3)[O])=O;259.0941:[C]([C])([C][O])C=1C(c2[c][c]c([C])c([C])c2C(C1[O])=O)=O;275.1521:[C]([C])([C][O])[C]=C(C(c1c([C])[c]c([c][c]1)C([C])([C])[C])=O)[O] 328.16745924799994 CNP0188520 C20H24O4 85.1008:[C6H12]+H+;87.0438:[C4H5O2+H]+H+;91.0541:[C7H9-2H]+;99.0452:[C5H8O2-H]+;107.0496:[C7H7O]+;163.1136:[C11H15O]+;197.078:[C10H11O4+H]+H+;255.1256:[C17H17O2+H]+H+;259.0941:[C15H14O4]+H+;275.1521:[C17H20O3+2H]+H+ UHFFFAOYSA MTGILFFRPNZATK 230.24242809194124 85.1008_151.5;87.0438_154.7;91.0541_138.6;99.0452_135.3;107.0496_386.7;163.1136_141.8;197.078_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 10 17 1165 1165_CNP0188520 0.6367440648694912 0.7643225513450026 InChI=1S/C20H24O4/c1-11(2)15-10-13-7-6-12(3)14(17(13)19(23)18(15)22)8-9-16(21)20(4,5)24/h6-7,10-11,24H,8-9H2,1-5H3 348.0;1144.0;796.0;1539.0;1044.0;1584.0;2284.0;1191.0;796.0;1920.0 2 87.0438:C([C])([C])([C]=O)[O];91.0541:[c]1[c]c([C])[c][c][c]1;99.0452:[C]([C])C([C]([C])[O])=O;107.0496:[C]([C])([C])C(=[C])[C][C]=O;117.0698:[c]1[c]c([C])c([C][C])[c][c]1;163.1136:[c][c]c([C])[c][C][C]C([C]([C])[C])=O;197.078:[C]([C][c][c]C([C]=O)=O)C(C([C])([C])[O])=O;255.1256:[c]1[c]c([C])c([C][C][C])c2c1[C]=C([C]([C])[C])C(C2=O)=O;259.0941:[c]1[c]c([C])c([C][C]C(C([C])([C])[O])=O)c([c]1)C([C]=O)=O;275.1521:[C]([C]c([c][C])c([c][C]=[C][C]([C])[C])[C]=O)C(C([C])([C])[O])=O 328.167459248 CNP0258451 C20H24O4 87.0438:[C4H7O2]+;91.0541:[C7H5+H]+H+;99.0452:[C5H8O2-H]+;107.0496:[C7H8O-H]+;117.0698:[C9H9]+;163.1136:[C11H14O]+H+;197.078:[C10H11O4+H]+H+;255.1256:[C17H17O2+H]+H+;259.0941:[C15H16O4-H]+;275.1521:[C17H22O3]+H+ UHFFFAOYSA VDYQVYQVQLEJQY 228.07026158399492 87.0438_154.7;91.0541_138.6;99.0452_135.3;107.0496_386.7;117.0698_151.5;163.1136_141.8;197.078_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 10 17 1165 1165_CNP0258451 0.6459927673000518 0.7561436128143436 InChI=1S/C20H24O4/c1-19(2)8-4-9-20(3)15(6-5-13-7-10-24-18(13)23)14(12-21)11-16(22)17(19)20/h5-7,11-12,15,17H,4,8-10H2,1-3H3 696.0;1508.0;1416.0;1244.0;1044.0;696.0;696.0 2 85.1008:[C]([C][C])[C]([C])[C];99.0452:[C]=[C][C]C(=O)O[C];107.0496:[C](=[C]C(=[C][C])[C]=O)[C];163.1136:[C]1[C][C]C([C])([C])[C]([C]=O)C1([C])[C];255.1256:[C](=[C][C]=[C])[C]1C(=[C]C([C]2[C]([C])[C][C][C]C12[C])=O)[C]=O;259.0941:[C](=[C]C1=[C][C]OC1=O)[C]2C(=[C]C([C]C2([C])[C])=O)[C]=O;275.1521:[C](=[C]C1=[C][C]OC1=O)[C]C2([C])[C][C][C]C([C])([C])[C]2[C]=O 328.16745924799994 CNP0182264 C20H24O4 85.1008:[C6H12]+H+;99.0452:[C5H4O2+2H]+H+;107.0496:[C7H6O]+H+;163.1136:[C11H17O-2H]+;255.1256:[C17H19O2]+;259.0941:[C15H14O4]+H+;275.1521:[C17H22O3]+H+ UHFFFAOYSA RFLFJWXIHDVQJA 225.62970471846185 85.1008_151.5;99.0452_135.3;107.0496_386.7;163.1136_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 7 17 1165 1165_CNP0182264 0.611581454850007 0.7530758006371404 InChI=1S/C20H24O4/c1-6-10(2)19(21)23-16-9-15-13(5)20(22)24-18(15)17-11(3)7-8-14(17)12(16)4/h6,14-18H,3-5,7-9H2,1-2H3 908.0;1408.0;360.0;1256.0;1404.0;1508.0;1420.0;960.0;708.0 2 87.0438:C([C])(=[C])C(=O)[O];91.0541:[C]1[C][C][C][C]1[C]=[C];99.0452:[C]([C])=C([C])C(=O)[O];117.0698:[C]1[C]C(=[C])[C][C]1C(=[C])[C];163.1136:[C]1[C]C(=[C])[C]([C]1)[C]([C]([C])[C]=[C])[O];197.078:[C]([C])C(=O)O[C][C][C]1C(=[C])C(=O)O[C]1;255.1256:[C]1[C]C(=[C])[C]2[C]1C(=[C])[C]([C][C]([C]=[C])[C]2)OC([C][C])=O;259.0941:[C]1[C][C][C]2[C]1C(=[C])[C]([C][C]3C(=[C])C(=O)O[C]32)O[C]=O;275.1521:[C]([C])=C([C])C(=O)O[C]1[C][C][C]([C]2C(=[C])[C][C][C]2C1=[C])[O] 328.167459248 CNP0157918 C20H24O4 87.0438:[C4H4O2+2H]+H+;91.0541:[C7H8-H]+;99.0452:[C5H7O2]+;117.0698:[C9H11-2H]+;163.1136:[C11H14O]+H+;197.078:[C10H10O4+2H]+H+;255.1256:[C17H20O2-H]+;259.0941:[C15H15O4]+;275.1521:[C17H22O3]+H+ UHFFFAOYSA RNGMETUDLBUWQM 224.71428396512408 87.0438_154.7;91.0541_138.6;99.0452_135.3;117.0698_151.5;163.1136_141.8;197.078_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 9 17 1165 1165_CNP0157918 0.631086774819195 0.751405920381403 InChI=1S/C20H24O4/c1-10(2)13-5-6-19-9-22-20(24-23-19)12(4)8-15-17(20)16(19)14(13)7-11(3)18(15)21/h7,12-14,16H,1,5-6,8-9H2,2-4H3 1190.0;1290.0;1392.0;1392.0;1768.0;1068.0;796.0;1060.0 2 87.0438:[C]([C])[C](O[C])[O];99.0452:[C]([C])([C])[C](O[C])[O];107.0496:C([C])(=[C])C(C([C])=[C])=O;163.1136:C(=[C])([C])[C]([C])[C]([C]=C([C])[C]=O)[C];197.078:[C]([C])C(C=1[C][C]([C])C([C]1)(O[C])O[O])=O;255.1256:[C]1[C][C][C]2[C]=C([C])C(C=3[C][C]([C])[C]4C3[C]2[C]1[C]O4)=O;259.0941:C1([C])=[C][C][C]2C3=C([C][C]([C])C34O[C]C2([C])OO4)C1=O;275.1521:[C]1[C][C](C(=[C])[C])[C]([C])[C]2C3=[C][C][C]([C])C34O[C]C12OO4 328.167459248 CNP0168471 C20H24O4 87.0438:[C4H6O2]+H+;99.0452:[C5H8O2-H]+;107.0496:[C7H6O]+H+;163.1136:[C11H14O]+H+;197.078:[C10H11O4+H]+H+;255.1256:[C17H19O2]+;259.0941:[C15H16O4-H]+;275.1521:[C17H21O3+H]+H+ UHFFFAOYSA INWRMBVWSPFLLR 224.21599953524588 87.0438_154.7;99.0452_135.3;107.0496_386.7;163.1136_141.8;197.078_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 8 17 1165 1165_CNP0168471 0.6004783072671861 0.7465317855323041 InChI=1S/C20H24O4/c1-11-7-14-8-17(22)19(24-4)10-15(14)20(12(11)2)13-5-6-16(21)18(9-13)23-3/h5-6,8-12,20-22H,7H2,1-4H3 1144.0;1324.0;1224.0;808.0;2648.0;1256.0;1324.0;696.0;1324.0 2 85.1008:[C]([C])([C])[C]([C])[C];87.0438:c([c])([c]O[C])[O];99.0452:c([c])(c([c])O[C])[O];107.0496:[c]1[c][c][c]c([c]1)O[C];117.0698:[C]1([C])[C][c][c][C]([C]1[C])[c];163.1136:[c]1[c]c([c][c]c1[O])[C][C]([C])[C][C];255.1256:[c][c]c([c])[C]1[C]([C])[C]([C])[C]c2[c]c(c([c]c21)O[C])[O];259.0941:[c]1[c]c([c]c(c1[O])O[C])[C]c2[c]c(c([c][c]2)[O])O[C];275.1521:[C]1([C])[C]c2[c]c(c([c]c2[C]([C]1[C])[c][c][c]O[C])O[C])[O] 328.167459248 CNP0183995 C20H24O4 85.1008:[C6H11+H]+H+;87.0438:[C4H5O2+H]+H+;99.0452:[C5H6O2]+H+;107.0496:[C7H5O+H]+H+;117.0698:[C9H11-2H]+;163.1136:[C11H12O+2H]+H+;255.1256:[C17H20O2-H]+;259.0941:[C15H14O4]+H+;275.1521:[C17H21O3+H]+H+ UHFFFAOYSA YHPHTNNPOSLWIM 222.76158057551032 85.1008_151.5;87.0438_154.7;99.0452_135.3;107.0496_386.7;117.0698_151.5;163.1136_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 9 17 1165 1165_CNP0183995 0.6433417074461896 0.7465317855323041 InChI=1S/C20H24O4/c1-11-7-14-9-19(24-4)17(22)10-15(14)20(12(11)2)13-5-6-16(21)18(8-13)23-3/h5-6,8-12,20-22H,7H2,1-4H3 1144.0;1324.0;1224.0;808.0;2648.0;1256.0;1324.0;696.0;1324.0 2 85.1008:[C]([C])([C])[C]([C])[C];87.0438:c([c])([c]O[C])[O];99.0452:c([c])(c([c])O[C])[O];107.0496:[c]1[c][c][c]c([c]1)O[C];117.0698:[C]1([C])[C][c][c][C]([C]1[C])[c];163.1136:[c]1[c]c([c][c]c1[O])[C][C]([C])[C][C];255.1256:[c][c]c([c])[C]1[C]([C])[C]([C])[C]c2[c]c(c([c]c21)[O])O[C];259.0941:[c]1[c]c([c]c(c1[O])O[C])[C]c2[c]c(c([c][c]2)O[C])[O];275.1521:[C]1([C])[C]c2[c]c(c([c]c2[C]([C]1[C])[c][c][c]O[C])[O])O[C] 328.167459248 CNP0251505 C20H24O4 85.1008:[C6H11+H]+H+;87.0438:[C4H5O2+H]+H+;99.0452:[C5H6O2]+H+;107.0496:[C7H5O+H]+H+;117.0698:[C9H11-2H]+;163.1136:[C11H12O+2H]+H+;255.1256:[C17H20O2-H]+;259.0941:[C15H14O4]+H+;275.1521:[C17H21O3+H]+H+ UHFFFAOYSA TZAAYUCUPIYQBR 222.76158057551032 85.1008_151.5;87.0438_154.7;99.0452_135.3;107.0496_386.7;117.0698_151.5;163.1136_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 9 17 1165 1165_CNP0251505 0.6444938679685029 0.7430515754679711 InChI=1S/C20H24O4/c1-12(2)6-4-8-15-14-11-10-13(3)7-5-9-16-17(14)20(23-18(15)21)24-19(16)22/h4,6-7,9,14-15,17,20H,1,5,8,10-11H2,2-3H3 1520.0;1492.0;1156.0;1056.0;1404.0;1492.0;1504.0;796.0;1404.0 2 87.0438:[C]([C])[C]C(=O)[O];91.0541:[C]([C][C]=[C][C])=[C][C];99.0452:[C]=[C][C][C]C(=O)[O];107.0496:[C](=[C][C][C][C]=O)[C]=[C];163.1136:[C](=[C][C][C]([C][C][C])[C]=O)C(=[C])[C];197.078:[C](=[C][C][C]C(=O)O[C]O[C]=O)C(=[C])[C];255.1256:[C](=[C][C][C][C][C]1C(=[C][C][C]=[C][C])C(=O)O[C]1)C(=[C])[C];259.0941:[C](=[C][C][C]1[C][C]2C(=[C][C])C(=O)O[C]2OC1=O)C(=[C])[C];275.1521:[C](=[C][C][C]C(=O)O[C]([C][C][C][C]C([C])=[C][C])[O])C(=[C])[C] 328.167459248 CNP0311728 C20H24O4 87.0438:[C4H4O2+2H]+H+;91.0541:[C7H8-H]+;99.0452:[C5H5O2+H]+H+;107.0496:[C7H7O]+;163.1136:[C11H15O]+;197.078:[C10H11O4+H]+H+;255.1256:[C17H20O2-H]+;259.0941:[C15H16O4-H]+;275.1521:[C17H23O3]+ UHFFFAOYSA ZIZNIYFVOHDJSU 221.7231022284526 87.0438_154.7;91.0541_138.6;99.0452_135.3;107.0496_386.7;163.1136_141.8;197.078_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 9 17 1165 1165_CNP0311728 0.6109285213207394 0.7425410390849264 InChI=1S/C20H24O4/c1-11(2)17-6-5-14-10-16(24-20(14)22)8-12(3)7-15-9-13(4)19(23-15)18(17)21/h7,9-10,16-18,21H,1,5-6,8H2,2-4H3 1856.0;1256.0;1656.0;1144.0;2282.0;1256.0;2327.0;1504.0;796.0;1604.0 2 87.0438:[C]([C])([C])O[C]=O;91.0541:[C]([C])[C](C(=[C])[C])[C];99.0452:[C]([C])[C][C]O[C]=O;107.0496:[C]=[C]c1[c]c([C])[c]o1;117.0698:C([C])(=[C][c][c]c([C])[c])[C];163.1136:C(=[C])([C])[C]([C])[C]c1c([C])[c][c]o1;197.078:[C]([C][C]C(=O)[O])[C](C(=[C])[C])[C]([c]o)[O];255.1256:C(=[C])([C])[C][C](c1c([C])[c]c([C]=C([C])[C][C][C]=[C])o1)[O];259.0941:C([C])(=[C]c1[c]c([C])c([C][O])o1)[C][C]2[C]=C([C])C(=O)O2;275.1521:C(=[C])([C])[C][C](c1c([C])[c]c([C]=C([C])[C][C]([C]=[C])[O])o1)[O] 328.167459248 CNP0310036 C20H24O4 87.0438:[C4H4O2+2H]+H+;91.0541:[C7H9-2H]+;99.0452:[C5H6O2]+H+;107.0496:[C7H5O+H]+H+;117.0698:[C9H10-H]+;163.1136:[C11H12O+2H]+H+;197.078:[C10H12O4]+H+;255.1256:[C17H20O2-H]+;259.0941:[C15H16O4-H]+;275.1521:[C17H20O3+2H]+H+ UHFFFAOYSA RCFMTOJVVOOMTO 221.57076056821472 87.0438_154.7;91.0541_138.6;99.0452_135.3;107.0496_386.7;117.0698_151.5;163.1136_141.8;197.078_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 10 17 1165 1165_CNP0310036 0.6158736878461571 0.7392198125052204 InChI=1S/C20H24O4/c1-10(2)13-6-5-12-8-16(24-19(12)22)20(4)9-14(20)15-7-11(3)18(23-15)17(13)21/h7-8,13-14,16-17,21H,1,5-6,9H2,2-4H3 2415.0;1256.0;1392.0;1392.0;2282.0;1256.0;2327.0;1504.0;796.0;1604.0 2 87.0438:[c]([C])c([C][O])o;91.0541:[C]([C])[C](C(=[C])[C])[C];99.0452:[C]([C])([C])[C]O[C]=O;107.0496:c1([C])[c]c([C][C])o[c]1;117.0698:c([C])([c][c][C]1[C][C]1[C])[c];163.1136:C(=[C])([C])[C]([C])[C]c1c([C])[c][c]o1;197.078:[C]([C][C]C(=O)[O])[C](C(=[C])[C])[C]([c]o)[O];255.1256:C(=[C])([C])[C][C](c1c([C])[c]c([C]2[C]C2([C])[C][C]=[C])o1)[O];259.0941:c1([C])[c]c([C]2[C]C2([C])[C]3[C]=C([C])C(=O)O3)oc1[C][O];275.1521:C(=[C])([C])[C][C](c1c([C])[c]c([C]2[C]C2([C])[C]([C]=[C])[O])o1)[O] 328.167459248 CNP0433606 C20H24O4 87.0438:[C4H5O2+H]+H+;91.0541:[C7H9-2H]+;99.0452:[C5H6O2]+H+;107.0496:[C7H7O]+;117.0698:[C9H10-H]+;163.1136:[C11H12O+2H]+H+;197.078:[C10H12O4]+H+;255.1256:[C17H20O2-H]+;259.0941:[C15H16O4-H]+;275.1521:[C17H20O3+2H]+H+ UHFFFAOYSA RJNSMAYIYZNIMV 220.5797221466997 87.0438_154.7;91.0541_138.6;99.0452_135.3;107.0496_386.7;117.0698_151.5;163.1136_141.8;197.078_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 10 17 1165 1165_CNP0433606 0.6367469903220471 0.7364012533557736 InChI=1S/C20H24O4/c1-10(2)14-7-6-13-9-16(24-20(13)22)17(11(3)4)15-8-12(5)19(23-15)18(14)21/h8-9,14,16-18,21H,1,3,6-7H2,2,4-5H3 2415.0;1256.0;1768.0;1504.0;2282.0;1256.0;2327.0;1504.0;796.0;1604.0 2 87.0438:[c]([C])c([C][O])o;91.0541:[C]([C])[C](C(=[C])[C])[C];99.0452:[C][C]C(=[C])C(=O)[O];107.0496:C(=[C])([C])[C][C]([C]=[C])[O];117.0698:C(=[C])([C])[C][c][c]c([C])[c];163.1136:C(=[C])([C])[C]([C])[C]c1c([C])[c][c]o1;197.078:[C]([C][C]C(=O)[O])[C](C(=[C])[C])[C]([c]o)[O];255.1256:C(=[C])([C])[C][C](c1c([C])[c]c([C](C(=[C])[C])[C][C]=[C])o1)[O];259.0941:C(=[C])([C])[C](c1[c]c([C])c([C][O])o1)[C]2[C]=C([C])C(=O)O2;275.1521:C(=[C])([C])[C][C](c1c([C])[c]c([C](C(=[C])[C])[C]([C]=[C])[O])o1)[O] 328.167459248 CNP0409517 C20H24O4 87.0438:[C4H5O2+H]+H+;91.0541:[C7H9-2H]+;99.0452:[C5H5O2+H]+H+;107.0496:[C7H8O-H]+;117.0698:[C9H10-H]+;163.1136:[C11H12O+2H]+H+;197.078:[C10H12O4]+H+;255.1256:[C17H20O2-H]+;259.0941:[C15H16O4-H]+;275.1521:[C17H20O3+2H]+H+ UHFFFAOYSA FUKVJHCKIJOHPW 219.73867732684835 87.0438_154.7;91.0541_138.6;99.0452_135.3;107.0496_386.7;117.0698_151.5;163.1136_141.8;197.078_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 10 17 1165 1165_CNP0409517 0.6138502678197609 0.7351162629377305 InChI=1S/C20H24O4/c1-11(2)13-8-12-6-7-15-19(3,4)10-24-18(23)20(15,5)9-14(12)17(22)16(13)21/h6-8,11,22H,9-10H2,1-5H3 1144.0;1492.0;796.0;1320.0;1492.0;1639.0;1044.0;796.0;1144.0 2 87.0438:[C]([C])[C]O[C]=O;91.0541:[C]([C]=[C])=[C][C]([C])[C];99.0452:[C]([C])([C])[C]O[C]=O;107.0496:[C]([C])([C])C(=[C])C([C])=O;117.0698:[C]([C]=[C][C]=[C][C]([C])[C])=[C];163.1136:[C]([C])([C])C1=[C]C(=[C])C([C])=C([C]1)[O];255.1256:[C]=1[C]=C2[C]=C([C][C])C(C(=C2[C][C]([C])C1[C]([C])[C])[O])=O;259.0941:[C]=1[C]=[C]C([C]C2([C])C1C([C])([C])[C]OC2=O)=C([C]=O)[O];275.1521:[C]([C]=[C][C]=C([C]([C])[C])[C]=O)=C1C([C])([C])[C]OC([C]1[C])=O 328.167459248 CNP0132819 C20H24O4 87.0438:[C4H5O2+H]+H+;91.0541:[C7H8-H]+;99.0452:[C5H8O2-H]+;107.0496:[C7H7O]+;117.0698:[C9H10-H]+;163.1136:[C11H12O+2H]+H+;255.1256:[C17H19O2]+;259.0941:[C15H16O4-H]+;275.1521:[C17H21O3+H]+H+ UHFFFAOYSA RZVOPZIGXRIWOR 219.3552422178616 87.0438_154.7;91.0541_138.6;99.0452_135.3;107.0496_386.7;117.0698_151.5;163.1136_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 9 17 1165 1165_CNP0132819 0.6166367869555371 0.7350144898921018 InChI=1S/C20H24O4/c1-6-11(2)18(21)23-15-8-7-12(3)16-17-14(9-10-20(15,16)5)13(4)19(22)24-17/h6-8,14-17H,3-4,9-10H2,1-2,5H3 908.0;360.0;1516.0;1256.0;1420.0;696.0;708.0 2 87.0438:C([C])(=[C])C(=O)[O];99.0452:[C]([C])=C([C])C(=O)[O];107.0496:[C][C][C](C(=[C])[C]=O)[C];117.0698:[C]1=[C]C(=[C])[C]C([C])([C])[C]1;255.1256:[C]1=[C]C(=[C])[C]2[C][C]([C][C]C2([C])[C]1OC([C][C])=O)[C]=[C];259.0941:[C]1=[C]C(=[C])[C]2[C]3[C]([C][C][C]2[C]1O[C]=O)C(=[C])C(=O)O3;275.1521:[C]([C])=C([C])C(=O)O[C]1[C]=[C]C(=[C])[C]2[C]([C][C][C]C12[C])[O] 328.167459248 CNP0146741 C20H24O4 87.0438:[C4H4O2+2H]+H+;99.0452:[C5H7O2]+;107.0496:[C7H8O-H]+;117.0698:[C9H11-2H]+;255.1256:[C17H20O2-H]+;259.0941:[C15H14O4]+H+;275.1521:[C17H22O3]+H+ UHFFFAOYSA JBUBIHUTEIWJSH 219.32487361876963 87.0438_154.7;99.0452_135.3;107.0496_386.7;117.0698_151.5;255.1256_138.6;259.0941_999.0;275.1521_135.3 7 17 1165 1165_CNP0146741 0.618038042765625 0.7346453131808106 InChI=1S/C20H24O4/c1-6-11(2)18(21)24-17-16-13(4)19(22)23-15(16)10-14-9-7-8-12(3)20(14,17)5/h6,9-10,12,17H,7-8H2,1-5H3 1756.0;908.0;1244.0;360.0;1504.0;1420.0;696.0;1072.0 2 85.1008:[C]([C])[C]([C])[C][C];87.0438:C([C])(=[C])C(=O)[O];91.0541:[C]1[C][C]=[C][C]([C])[C]1;99.0452:[C]([C])=C([C])C(=O)[O];197.078:[C]([C])=C([C])C(=O)O[C][C]=C([C])C(=O)[O];255.1256:[C]1[C][C]=C2[C]=[C]C(=[C][C])[C](C2([C])[C]1[C])OC([C][C])=O;259.0941:[C]1[C][C]=C2[C]=C3C(=C([C])C(=O)O3)[C](C2([C])[C]1)O[C]=O;275.1521:[C]([C])=C([C])C(=O)O[C]1[C]C(=[C]C2=[C][C][C][C]([C])C21[C])[O] 328.167459248 CNP0172309 C20H24O4 85.1008:[C6H11+H]+H+;87.0438:[C4H4O2+2H]+H+;91.0541:[C7H9-2H]+;99.0452:[C5H7O2]+;197.078:[C10H11O4+H]+H+;255.1256:[C17H20O2-H]+;259.0941:[C15H14O4]+H+;275.1521:[C17H21O3+H]+H+ UHFFFAOYSA IUILTPPQAYRTKI 219.21471302103936 85.1008_151.5;87.0438_154.7;91.0541_138.6;99.0452_135.3;197.078_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 8 17 1165 1165_CNP0172309 0.6073064134137436 0.73308791884281 InChI=1S/C20H24O4/c1-5-11(2)19(21)23-10-14-7-9-15-13(4)20(22)24-18(15)17-12(3)6-8-16(14)17/h5,7,15-18H,3-4,6,8-10H2,1-2H3 908.0;1408.0;360.0;1680.0;1244.0;1156.0;1420.0;960.0;708.0 2 87.0438:C([C])(=[C])C(=O)[O];91.0541:[C]1[C]C(=[C])[C][C]1[C];99.0452:[C]([C])=C([C])C(=O)[O];107.0496:[C]([C])[C](C(=[C])[C]=O)[C];117.0698:[C]1[C]C(=[C])[C][C]1[C]=[C][C];163.1136:[C]1[C]C(=[C])[C]2[C]1[C]=[C][C][C][C]2[O];255.1256:[C]1[C]C(=[C])[C]2[C]1C(=[C][C][C]([C]=[C])[C]2)[C]OC([C][C])=O;259.0941:[C]1[C][C][C]2[C]1C(=[C][C][C]3C(=[C])C(=O)O[C]32)[C]O[C]=O;275.1521:[C]([C])=C([C])C(=O)O[C]C1=[C][C][C][C]([C]2C(=[C])[C][C][C]12)[O] 328.167459248 CNP0373997 C20H24O4 87.0438:[C4H4O2+2H]+H+;91.0541:[C7H8-H]+;99.0452:[C5H7O2]+;107.0496:[C7H7O]+;117.0698:[C9H11-2H]+;163.1136:[C11H13O+H]+H+;255.1256:[C17H20O2-H]+;259.0941:[C15H15O4]+;275.1521:[C17H22O3]+H+ UHFFFAOYSA KZXDGURWGUXFAF 218.74999386100387 87.0438_154.7;91.0541_138.6;99.0452_135.3;107.0496_386.7;117.0698_151.5;163.1136_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 9 17 1165 1165_CNP0373997 0.6240938526425844 0.7313490559501288 InChI=1S/C20H24O4/c1-10(2)12-8-11-6-7-14-19(3,4)18(24)13(21)9-20(14,5)15(11)17(23)16(12)22/h6-8,10,18,23-24H,9H2,1-5H3 1144.0;1492.0;796.0;1320.0;1492.0;1420.0;796.0;796.0;1756.0 2 87.0438:[C]([C]=O)([C][C])[O];91.0541:[C]([C]=[C])=[C][C]([C])[C];99.0452:[C]([C]=O)([C]([C])[C])[O];107.0496:[C]([C])([C])C(=[C])C([C])=O;117.0698:[C]([C]=[C][C]=[C][C]([C])[C])=[C];163.1136:[C]([C])=C1C([C])([C])[C]C([C][C]1[C])=O;255.1256:[C]=1[C]=C2[C]=C([C]([C])[C])C(C(=C2[C]([C])C1[C]([C])[C])[O])=O;259.0941:[C]=1[C]=[C]C(=C([C]=O)[O])C2([C])[C]C([C](C([C])([C])C12)[O])=O;275.1521:[C]([C])([C])C1=[C][C]C(=C(C1=O)[O])[C]([C])C(=[C])C([C])([C])[C][O] 328.167459248 CNP0310484 C20H24O4 87.0438:[C4H5O2+H]+H+;91.0541:[C7H8-H]+;99.0452:[C5H8O2-H]+;107.0496:[C7H7O]+;117.0698:[C9H10-H]+;163.1136:[C11H13O+H]+H+;255.1256:[C17H20O2-H]+;259.0941:[C15H16O4-H]+;275.1521:[C17H21O3+H]+H+ UHFFFAOYSA SJWCDFURBYTOML 218.2311253360668 87.0438_154.7;91.0541_138.6;99.0452_135.3;107.0496_386.7;117.0698_151.5;163.1136_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 9 17 1165 1165_CNP0310484 0.5992710007544862 0.7311817426901458 InChI=1S/C20H24O4/c1-12(2)8-14(4)9-13(3)6-7-15-18(23-5)10-16-17(19(15)21)11-24-20(16)22/h6,8,10,21H,4,7,9,11H2,1-3,5H3 1772.0;1160.0;1572.0;1772.0;2036.0;1572.0;1044.0;696.0;1584.0 2 87.0438:[c]([c][c][O])O[C];91.0541:C([C])(=[C])[C]C(=[C])[C];99.0452:c([C])([c]O[C])[c][O];107.0496:[C]([C]=[C][C])[c][c]O[C];117.0698:[C]([C]=C([C])[C]C(=[C])[C])[c];163.1136:[C]([C]=C([C])[C][C]=[C])[c]c([c])O[C];255.1256:[C]([C]=C([C])[C]C(=[C])[C]=[C][C])c1c([c][c][c]c1[O])O[C];259.0941:[C]([C]=[C][C][C]=[C])c1c([c]c2c([C]OC2=O)c1[O])O[C];275.1521:[C]([C]=C([C])[C]C(=[C])[C]=C([C])[C])c([c]O[C])c([c][C][O])[O] 328.167459248 CNP0223807 C20H24O4 87.0438:[C4H4O2+2H]+H+;91.0541:[C7H9-2H]+;99.0452:[C5H6O2]+H+;107.0496:[C7H9O-2H]+;117.0698:[C9H11-2H]+;163.1136:[C11H14O]+H+;255.1256:[C17H19O2]+;259.0941:[C15H14O4]+H+;275.1521:[C17H23O3]+ UHFFFAOYSA KHOJQVCAZGUGFE 218.18119984465795 87.0438_154.7;91.0541_138.6;99.0452_135.3;107.0496_386.7;117.0698_151.5;163.1136_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 9 17 1165 1165_CNP0223807 0.6168881280160216 0.7300947467935514 InChI=1S/C20H24O4/c1-19(2)8-4-9-20(3)15(6-5-13-7-10-24-12-13)14(11-21)16(22)17(23)18(19)20/h5-7,10-12,15,18,22H,4,8-9H2,1-3H3 696.0;2182.0;1508.0;696.0;1244.0;1408.0;696.0;1324.0 2 85.1008:[C]([C][C])[C]([C])[C];91.0541:[C](=[C]c([c][c])[c])[C];99.0452:C([C]=O)([C][C])=[C][O];107.0496:[C](=[C]c1[c][c]o[c]1)[C];163.1136:[C]1[C][C]C([C])([C])[C]([C]=O)C1([C])[C];255.1256:[C](=[C]c1[c][c]o[c]1)[C]([C][C]=O)C2([C])[C][C][C][C]([C])[C]2;259.0941:[C](=[C]c1[c][c]o[c]1)[C]2C([C]=O)=C(C([C]C2([C])[C])=O)[O];275.1521:[C](=[C][c])[C]1C([C]=O)=C(C([C]2C([C])([C])[C][C][C]C12[C])=O)[O] 328.16745924799994 CNP0189916 C20H24O4 85.1008:[C6H12]+H+;91.0541:[C7H6]+H+;99.0452:[C5H4O2+2H]+H+;107.0496:[C7H6O]+H+;163.1136:[C11H17O-2H]+;255.1256:[C17H20O2-H]+;259.0941:[C15H14O4]+H+;275.1521:[C17H21O3+H]+H+ UHFFFAOYSA KUZVESKWERRMKK 217.85684537148327 85.1008_151.5;91.0541_138.6;99.0452_135.3;107.0496_386.7;163.1136_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 8 17 1165 1165_CNP0189916 0.5927779275721912 0.7294164475460032 InChI=1S/C20H24O4/c1-12(2)15-5-6-16-10-18(24-20(16)23)8-13(3)7-17(21)9-14(4)19(22)11-15/h9-10,15,18H,1,3,5-8,11H2,2,4H3 1508.0;1856.0;1504.0;1492.0;796.0;796.0;1504.0;796.0;1056.0 2 85.1008:[C][C][C]([C])[C][C];87.0438:[C]([C])([C])O[C]=O;91.0541:[C](=[C])[C][C][C]=[C][C];99.0452:[C](=[C])[C][C]O[C]=O;107.0496:[C](=[C])[C]C([C]=[C][C])=O;163.1136:[C][C][C]([C]C(C([C])=[C])=O)C(=[C])[C];255.1256:C(=[C])([C])[C][C]C(C([C])=[C]C([C]C(=[C])[C][C][C]=[C])=O)=O;259.0941:C(=[C])([C]C([C]=C([C])C([C])=O)=O)[C][C]1[C]=C([C])C(=O)O1;275.1521:[C][C][C]([C]C(C([C])=[C]C([C]C(=[C])[C][C][O])=O)=O)C(=[C])[C] 328.167459248 CNP0295054 C20H24O4 85.1008:[C6H10+2H]+H+;87.0438:[C4H4O2+2H]+H+;91.0541:[C7H8-H]+;99.0452:[C5H5O2+H]+H+;107.0496:[C7H8O-H]+;163.1136:[C11H16O-H]+;255.1256:[C17H20O2-H]+;259.0941:[C15H16O4-H]+;275.1521:[C17H23O3]+ UHFFFAOYSA DAKHLHOHFLYGKL 217.65444405995805 85.1008_151.5;87.0438_154.7;91.0541_138.6;99.0452_135.3;107.0496_386.7;163.1136_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 9 17 1165 1165_CNP0295054 0.6283041400081241 0.7287028458256964 InChI=1S/C20H24O4/c1-12(2)15-5-6-16-10-18(24-20(16)23)8-13(3)7-17(21)9-14(4)19(22)11-15/h7,9-10,15,18H,1,5-6,8,11H2,2-4H3 1508.0;1856.0;1504.0;1656.0;796.0;796.0;1504.0;796.0;1056.0 2 85.1008:[C][C][C]([C])[C][C];87.0438:[C]([C])([C])O[C]=O;91.0541:C([C])(=[C])[C][C][C]=[C];99.0452:[C]([C])[C][C]O[C]=O;107.0496:[C]([C])=[C]C([C]=[C][C])=O;163.1136:[C][C][C]([C]C(C([C])=[C])=O)C(=[C])[C];255.1256:C(=[C])([C])[C][C]C(C([C])=[C]C([C]=C([C])[C][C][C]=[C])=O)=O;259.0941:C([C])(=[C]C([C]=C([C])C([C])=O)=O)[C][C]1[C]=C([C])C(=O)O1;275.1521:[C][C][C]([C]C(C([C])=[C]C([C]=C([C])[C][C][O])=O)=O)C(=[C])[C] 328.167459248 CNP0127509 C20H24O4 85.1008:[C6H10+2H]+H+;87.0438:[C4H4O2+2H]+H+;91.0541:[C7H8-H]+;99.0452:[C5H6O2]+H+;107.0496:[C7H8O-H]+;163.1136:[C11H16O-H]+;255.1256:[C17H20O2-H]+;259.0941:[C15H16O4-H]+;275.1521:[C17H23O3]+ UHFFFAOYSA VOJXZPBBXJWSIE 217.4415086562718 85.1008_151.5;87.0438_154.7;91.0541_138.6;99.0452_135.3;107.0496_386.7;163.1136_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 9 17 1165 1165_CNP0127509 0.6240416139300702 0.7270948923443846 InChI=1S/C20H24O4/c1-6-10(2)19(21)23-15-9-12(4)14-8-7-11(3)16(14)18-17(15)13(5)20(22)24-18/h6,14-18H,3-5,7-9H2,1-2H3 908.0;1408.0;360.0;1616.0;1504.0;1420.0;960.0;708.0 2 87.0438:C([C])(=[C])C(=O)[O];91.0541:[C]1[C][C][C][C]1[C]=[C];99.0452:[C]([C])=C([C])C(=O)[O];163.1136:[C]1[C]C(=[C])[C]([C]1)[C][C]C(=[C])[C]=O;197.078:[C]([C])=C([C])C(=O)O[C][C]C(=[C])C(=O)[O];255.1256:[C]1[C]C(=[C])[C]2[C]1C(=[C])[C][C]([C]([C]=[C])[C]2)OC([C][C])=O;259.0941:[C]1[C][C][C]2[C]1C(=[C])[C][C]([C]3C(=[C])C(=O)O[C]23)O[C]=O;275.1521:[C]([C])=C([C])C(=O)O[C]1[C]C(=[C])[C]2[C][C]C(=[C])[C]2[C]([C]1)[O] 328.167459248 CNP0216514 C20H24O4 87.0438:[C4H4O2+2H]+H+;91.0541:[C7H8-H]+;99.0452:[C5H7O2]+;163.1136:[C11H12O+2H]+H+;197.078:[C10H11O4+H]+H+;255.1256:[C17H20O2-H]+;259.0941:[C15H15O4]+;275.1521:[C17H22O3]+H+ UHFFFAOYSA OJAKTTNGFTXIJP 216.96170288519733 87.0438_154.7;91.0541_138.6;99.0452_135.3;163.1136_141.8;197.078_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 8 17 1165 1165_CNP0216514 0.6186105482493655 0.7263002984509241 InChI=1S/C20H24O4/c1-10-8-11-16(22)14-12(21)9-13-19(2,3)6-5-7-20(13,4)15(14)17(23)18(11)24-10/h9-10,22-23H,5-8H2,1-4H3 696.0;2020.0;1772.0;1592.0;796.0;1268.0;696.0;1392.0 2 85.1008:[C]([C][C])[C]([C])[C];87.0438:[C]([C])O[c][c][O];99.0452:[C]1[C][c]c([c][O])O1;107.0496:[C]([C]=[C]C([C])([C])[C])=O;163.1136:[C]1[C][C][C]([C])C(=[C][C]=O)C1([C])[C];255.1256:[C]1[C][C]C2([C])C(=[C]C(c3c2c([c][c][c]3)[O])=O)C1([C])[C];259.0941:[C]1([C])[C]c2c(c3C([C]=[C]C([C])([C])c3c(c2O1)[O])=O)[O];275.1521:[C]([C][C][C]([C])c1[c]c(c([C])c(c1[O])O[C][C])[O])[C]([C])[C] 328.167459248 CNP0238427 C20H24O4 85.1008:[C6H12]+H+;87.0438:[C4H5O2+H]+H+;99.0452:[C5H4O2+2H]+H+;107.0496:[C7H9O-2H]+;163.1136:[C11H16O-H]+;255.1256:[C17H16O2+2H]+H+;259.0941:[C15H14O4]+H+;275.1521:[C17H23O3]+ UHFFFAOYSA DHDRCZWDHAZLEI 216.72459979722004 85.1008_151.5;87.0438_154.7;99.0452_135.3;107.0496_386.7;163.1136_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 8 17 1165 1165_CNP0238427 0.6207554192929179 0.7262560013094326 InChI=1S/C20H24O4/c1-10(2)11-8-12-13(9-14(11)21)20-7-5-6-19(3,4)17(20)16(15(12)22)24-18(20)23/h8-10,16-17,21H,5-7H2,1-4H3 696.0;1684.0;1404.0;2020.0;1056.0;1920.0;1504.0;696.0;1404.0 2 85.1008:[C]([C][C])[C]([C])[C];91.0541:[C]([C])([C])c([c])[c][c];99.0452:[C][C][C][C]C(=O)[O];107.0496:[C]([C])([C])[c][c][c][C]=O;117.0698:[C]([C])([C])c1[c][c][c][c][c]1;163.1136:[C]1[C][C][C]([c][c][c][O])[C]C1([C])[C];255.1256:[C]([C])([C])c1[c]c2c([c]c1[O])[C][C]([C]C2=O)C([C])([C])[C];259.0941:[C]([C])([C])c1[c]c2c([c]c1[O])C3([C])[C][C](C2=O)OC3=O;275.1521:[C]([C])C([C])([C])[C][C](C(c1[c]c([C]([C])[C])c([c][c]1)[O])=O)[O] 328.167459248 CNP0293164 C20H24O4 85.1008:[C6H12]+H+;91.0541:[C7H8-H]+;99.0452:[C5H6O2]+H+;107.0496:[C7H8O-H]+;117.0698:[C9H8]+H+;163.1136:[C11H15O]+;255.1256:[C17H20O2-H]+;259.0941:[C15H14O4]+H+;275.1521:[C17H22O3]+H+ UHFFFAOYSA VUAJCLNFGUYDIL 216.71138173813017 85.1008_151.5;91.0541_138.6;99.0452_135.3;107.0496_386.7;117.0698_151.5;163.1136_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 9 17 1165 1165_CNP0293164 0.7672514481941773 0.725316670772348 InChI=1S/C20H24O4/c1-11(2)13-8-12-6-7-15-19(3,4)24-16(21)10-20(15,5)9-14(12)18(23)17(13)22/h6-8,11,23H,9-10H2,1-5H3 696.0;1504.0;796.0;1320.0;1492.0;1639.0;1056.0;796.0;1492.0 2 87.0438:[C]([C])([C])O[C]=O;91.0541:[C]([C]=[C])=[C][C]([C])[C];99.0452:C([C])(=O)O[C]([C])[C];107.0496:[C]([C])([C])C(=[C])C([C])=O;117.0698:[C]([C]=[C][C]=[C][C]([C])[C])=[C];163.1136:[C]([C])([C])C1=[C]C(=[C])C([C])=C([C]1)[O];255.1256:[C]=1[C]=C2[C]=C([C][C])C(C(=C2[C][C]([C])C1[C]([C])[C])[O])=O;259.0941:[C]=1[C]=[C]C([C]C2([C])[C]C(=O)OC([C])([C])C12)=C([C]=O)[O];275.1521:[C]([C]=[C][C]=C([C]([C])[C])[C]=O)=C(C([C])([C])O[C]=O)[C]([C])[C] 328.167459248 CNP0133829 C20H24O4 87.0438:[C4H6O2]+H+;91.0541:[C7H8-H]+;99.0452:[C5H8O2-H]+;107.0496:[C7H7O]+;117.0698:[C9H10-H]+;163.1136:[C11H12O+2H]+H+;255.1256:[C17H19O2]+;259.0941:[C15H16O4-H]+;275.1521:[C17H21O3+H]+H+ UHFFFAOYSA DMYRPNQHZXKRPG 216.43108991509064 87.0438_154.7;91.0541_138.6;99.0452_135.3;107.0496_386.7;117.0698_151.5;163.1136_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 9 17 1165 1165_CNP0133829 0.6113856474838405 0.7247409981730621 InChI=1S/C20H24O4/c1-10(2)8-16(21)23-15-9-12(4)14-7-6-11(3)17(14)19-18(15)13(5)20(22)24-19/h8,14-15,17-19H,3-7,9H2,1-2H3 908.0;1408.0;360.0;1616.0;1504.0;1504.0;960.0;708.0 2 87.0438:[C]([C])=[C]C(=O)[O];91.0541:[C]1[C][C][C][C]1[C]=[C];99.0452:C([C])([C])=[C]C(=O)[O];163.1136:[C]1[C]C(=[C])[C]([C]1)[C][C]C(=[C])[C]=O;197.078:C([C])([C])=[C]C(=O)O[C][C]C(=[C])C(=O)[O];255.1256:C([C])([C])=[C]C(=O)O[C]1[C]C(=[C])[C][C]([C]=[C])[C][C]1[C]=[C];259.0941:[C]1[C][C][C]2[C]1C(=[C])[C][C]([C]3C(=[C])C(=O)O[C]23)O[C]=O;275.1521:[C]1[C]C(=[C])[C]2[C]1C(=[C])[C][C]([C][C]2[O])OC([C]=C([C])[C])=O 328.167459248 CNP0196177 C20H24O4 87.0438:[C4H4O2+2H]+H+;91.0541:[C7H8-H]+;99.0452:[C5H7O2]+;163.1136:[C11H12O+2H]+H+;197.078:[C10H11O4+H]+H+;255.1256:[C17H20O2-H]+;259.0941:[C15H15O4]+;275.1521:[C17H22O3]+H+ UHFFFAOYSA LQQHANZXULPCPZ 216.2593119136764 87.0438_154.7;91.0541_138.6;99.0452_135.3;163.1136_141.8;197.078_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 8 17 1165 1165_CNP0196177 0.6178154368664788 0.7238393721873269 InChI=1S/C20H24O4/c1-11(2)13-5-6-14-9-18(24-19(14)23)20(4)10-15(20)17(22)7-12(3)16(21)8-13/h7,9,13,15,18H,1,5-6,8,10H2,2-4H3 1508.0;2132.0;1504.0;1392.0;1044.0;796.0;1504.0;796.0;1060.0 2 85.1008:[C][C][C]([C])[C][C];87.0438:[C]([C])[C]C(=O)[O];91.0541:[C]=[C][C]C1([C])[C][C]1;99.0452:[C]([C])([C])[C]O[C]=O;107.0496:[C]=[C]C([C]1[C][C]1[C])=O;163.1136:[C][C][C]([C]C(C([C])=[C])=O)C(=[C])[C];255.1256:C(=[C])([C])[C][C]C(C([C])=[C]C([C]1[C]C1([C])[C][C]=[C])=O)=O;259.0941:C([C])(=[C]C([C]1[C]C1([C])[C]2[C]=C([C])C(=O)O2)=O)C([C])=O;275.1521:[C]([C][C]([C])C(=[C])[C])C1=[C][C](C2([C])[C][C]2C([C])=O)OC1=O 328.167459248 CNP0315409 C20H24O4 85.1008:[C6H10+2H]+H+;87.0438:[C4H4O2+2H]+H+;91.0541:[C7H8-H]+;99.0452:[C5H6O2]+H+;107.0496:[C7H7O]+;163.1136:[C11H16O-H]+;255.1256:[C17H20O2-H]+;259.0941:[C15H16O4-H]+;275.1521:[C17H21O3+H]+H+ UHFFFAOYSA WEJWONOQPGYTMK 215.990270951774 85.1008_151.5;87.0438_154.7;91.0541_138.6;99.0452_135.3;107.0496_386.7;163.1136_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 9 17 1165 1165_CNP0315409 0.6243873970553642 0.723466186599031 InChI=1S/C20H24O4/c1-14(2)11-18(22-4)12-15(3)9-10-23-17-7-5-16-6-8-20(21)24-19(16)13-17/h5-9,11,13,18H,10,12H2,1-4H3 1532.0;1156.0;1584.0;1332.0;696.0;708.0 2 91.0541:[c]1[c]c([c])[c][c][c]1;107.0496:[c]1[c][c][c][c]c1O[C];163.1136:[C]([C]=C([C])[C][C][C]=C([C])[C])O[c];255.1256:[c]1[c]c([c])c([c]c1O[C][C]=C([C])[C][C][C]=C([C])[C])o;259.0941:[c]1[c]c2[c][c]c(=O)oc2[c]c1O[C][C]=[C][C][C]O[C];275.1521:[c]1[c][c]c([c]c1O[C][C]=C([C])[C][C]([C]=C([C])[C])O[C])o 328.167459248 CNP0086923 C20H24O4 91.0541:[C7H4+2H]+H+;107.0496:[C7H5O+H]+H+;163.1136:[C11H15O]+;255.1256:[C17H19O2]+;259.0941:[C15H14O4]+H+;275.1521:[C17H22O3]+H+ UHFFFAOYSA ZKUVESFSLKJZMT 215.87891412396323 91.0541_138.6;107.0496_386.7;163.1136_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 6 17 1165 1165_CNP0086923 0.5921628508311927 0.7224052306443577 InChI=1S/C20H24O4/c1-11(2)14-6-7-15-10-18(24-20(15)23)19(12(3)4)17(22)8-13(5)16(21)9-14/h8,10,14,18H,1,6-7,9H2,2-5H3 1508.0;2132.0;1504.0;1768.0;1044.0;796.0;1504.0;796.0;1056.0 2 85.1008:[C][C][C]([C])[C][C];87.0438:[C]([C])[C]C(=O)[O];91.0541:C([C])([C])=[C][C][C]=[C];99.0452:[C]([C])C(=[C])C(=O)[O];107.0496:[C]([C])=[C]C([C]=[C][C])=O;163.1136:[C][C][C]([C]C(C([C])=[C])=O)C(=[C])[C];255.1256:C(=[C])([C])[C][C]C(C([C])=[C]C(C(=C([C])[C])[C][C]=[C])=O)=O;259.0941:C([C])([C])=C(C([C]=C([C])C([C])=O)=O)[C]1[C]=C([C])C(=O)O1;275.1521:[C][C][C]([C]C(C([C])=[C]C(C(=C([C])[C])[C][O])=O)=O)C(=[C])[C] 328.167459248 CNP0109933 C20H24O4 85.1008:[C6H10+2H]+H+;87.0438:[C4H4O2+2H]+H+;91.0541:[C7H8-H]+;99.0452:[C5H5O2+H]+H+;107.0496:[C7H7O]+;163.1136:[C11H16O-H]+;255.1256:[C17H20O2-H]+;259.0941:[C15H16O4-H]+;275.1521:[C17H23O3]+ UHFFFAOYSA LJIFZXPRNZEHKA 215.5623298472261 85.1008_151.5;87.0438_154.7;91.0541_138.6;99.0452_135.3;107.0496_386.7;163.1136_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 9 17 1165 1165_CNP0109933 0.6206555369503044 0.7224052306443577 InChI=1S/C20H24O4/c1-11(2)14-6-7-15-10-18(24-20(15)23)19(12(3)4)17(22)8-13(5)16(21)9-14/h8,10,14,18-19H,1,3,6-7,9H2,2,4-5H3 1508.0;2132.0;1504.0;1768.0;1044.0;796.0;1504.0;796.0;1056.0 2 85.1008:[C][C][C]([C])[C][C];87.0438:[C]([C])[C]C(=O)[O];91.0541:C(=[C])([C])[C][C][C]=[C];99.0452:[C]([C])C(=[C])C(=O)[O];107.0496:[C](=[C])[C]C([C]=[C][C])=O;163.1136:[C][C][C]([C]C(C([C])=[C])=O)C(=[C])[C];255.1256:C(=[C])([C])[C][C]C(C([C])=[C]C([C](C(=[C])[C])[C][C]=[C])=O)=O;259.0941:C(=[C])([C])[C](C([C]=C([C])C([C])=O)=O)[C]1[C]=C([C])C(=O)O1;275.1521:[C][C][C]([C]C(C([C])=[C]C([C](C(=[C])[C])[C][O])=O)=O)C(=[C])[C] 328.167459248 CNP0188323 C20H24O4 85.1008:[C6H10+2H]+H+;87.0438:[C4H4O2+2H]+H+;91.0541:[C7H8-H]+;99.0452:[C5H5O2+H]+H+;107.0496:[C7H7O]+;163.1136:[C11H16O-H]+;255.1256:[C17H20O2-H]+;259.0941:[C15H16O4-H]+;275.1521:[C17H23O3]+ UHFFFAOYSA YEBDNBDBHUUVGR 215.5623298472261 85.1008_151.5;87.0438_154.7;91.0541_138.6;99.0452_135.3;107.0496_386.7;163.1136_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 9 17 1165 1165_CNP0188323 0.6233397413413251 0.7219124790372438 InChI=1S/C20H24O4/c1-12-8-14-9-19(5,23)11-20(14)17(22)13(2)16(24-20)10-18(3,4)7-6-15(12)21/h6-9,23H,10-11H2,1-5H3 1404.0;1404.0;1408.0;1308.0;1156.0;796.0;696.0 2 87.0438:[C]([C])([C][C][O])[O];99.0452:[C]([C])([C][C][C]=O)[O];107.0496:[C](=[C]C([C])=O)[C]([C])[C];163.1136:[C](=[C]C(C([C])=[C][C])=O)C([C])([C])[C];255.1256:[C]([C])=[C]C1=[C][C]([C])[C]C12C(C([C])=C([C][C]([C])[C])O2)=O;259.0941:C([C])(=[C]C1=[C]C([C])([C]C12C(C([C])=C([C])O2)=O)[O])[C]=O;275.1521:[C]([C])=[C]C1=[C]C([C])([C]C12C(C([C])=C([C][C]([C])[C])O2)=O)[O] 328.16745924799994 CNP0137105 C20H24O4 87.0438:[C4H6O2]+H+;99.0452:[C5H6O2]+H+;107.0496:[C7H8O-H]+;163.1136:[C11H14O]+H+;255.1256:[C17H20O2-H]+;259.0941:[C15H16O4-H]+;275.1521:[C17H22O3]+H+ UHFFFAOYSA NJYLTGCMNHNUHS 215.41529508064409 87.0438_154.7;99.0452_135.3;107.0496_386.7;163.1136_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 7 17 1165 1165_CNP0137105 0.5977327964799122 0.721359839486425 InChI=1S/C20H24O4/c1-11(2)13-8-12-6-7-15-19(3,4)10-16(21)24-20(15,5)9-14(12)18(23)17(13)22/h6-8,11,23H,9-10H2,1-5H3 1156.0;1492.0;808.0;1320.0;1492.0;1639.0;1056.0;796.0;1492.0 2 87.0438:C([C][C][C])(=O)[O];91.0541:[C]([C]=[C])=[C][C]([C])[C];99.0452:C([C][C]([C])[C])(=O)[O];107.0496:[C]([C])([C])C(=[C])C([C])=O;117.0698:[C]([C]=[C][C]=[C][C]([C])[C])=[C];163.1136:[C]([C])([C])C1=[C]C(=[C])C([C])=C([C]1)[O];255.1256:[C]=1[C]=C2[C]=C([C][C])C(C(=C2[C][C]([C])C1[C]([C])[C])[O])=O;259.0941:[C]=1[C]=[C]C([C]C2([C])C1C([C])([C])[C]C(=O)O2)=C([C]=O)[O];275.1521:[C]([C]=[C][C]=C([C]([C])[C])[C]=O)=C(C([C])([C])[C])[C]([C])O[C]=O 328.167459248 CNP0132820 C20H24O4 87.0438:[C4H5O2+H]+H+;91.0541:[C7H8-H]+;99.0452:[C5H8O2-H]+;107.0496:[C7H7O]+;117.0698:[C9H10-H]+;163.1136:[C11H12O+2H]+H+;255.1256:[C17H19O2]+;259.0941:[C15H16O4-H]+;275.1521:[C17H21O3+H]+H+ UHFFFAOYSA HMJSIJZITOCLAD 215.25039003277504 87.0438_154.7;91.0541_138.6;99.0452_135.3;107.0496_386.7;117.0698_151.5;163.1136_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 9 17 1165 1165_CNP0132820 0.6074403925411799 0.7204688959494722 InChI=1S/C20H24O4/c1-4-17(2)7-6-13-12(10-17)14(21)20(23)15-18(3,16(22)24-20)8-5-11-9-19(11,13)15/h4,6,10-11,14-15,21,23H,1,5,7-9H2,2-3H3 1504.0;1044.0;1404.0;796.0;1144.0;1256.0;796.0;1156.0 2 87.0438:[C]([C])([C])C(=O)[O];91.0541:[C]1[C]=[C][C]=[C][C]1[C];99.0452:[C]([C])[C]([C])C(=O)[O];117.0698:[C](=[C])C1([C])[C][C]=[C][C]=[C]1;197.078:[C]1[C][C]2[C][C]2[C]3[C]1C(=O)OC3([C][O])[O];255.1256:[C]1[C]=C2C(=[C][C]1[C])[C]([C]([C]3[C]([C])[C][C][C]4[C]C423)[O])[O];259.0941:[C]1[C][C]2[C]C23C(=[C])C(=[C])[C](C4([C]3C1([C])C(=O)O4)[O])[O];275.1521:[C]1[C]=C2C(=[C][C]1[C])[C](C([C]3[C]([C])[C][C][C]4[C]C423)([O])[O])[O] 328.167459248 CNP0117901 C20H24O4 87.0438:[C4H5O2+H]+H+;91.0541:[C7H7]+;99.0452:[C5H7O2]+;117.0698:[C9H10-H]+;197.078:[C10H11O4+H]+H+;255.1256:[C17H21O2-2H]+;259.0941:[C15H16O4-H]+;275.1521:[C17H21O3+H]+H+ UHFFFAOYSA XHJCBVNMOHCTOP 214.9845366634458 87.0438_154.7;91.0541_138.6;99.0452_135.3;117.0698_151.5;197.078_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 8 17 1165 1165_CNP0117901 0.6104068980172168 0.7204413061896386 InChI=1S/C20H24O4/c1-6-10(2)20(22)24-16-8-14-13(5)18(21)19-17(12(4)9-23-19)15(14)7-11(16)3/h6-7,9,13-16H,8H2,1-5H3 908.0;1256.0;360.0;1256.0;1639.0;1539.0;696.0;1508.0 2 87.0438:C([C])(=[C])C(=O)[O];91.0541:C1([C])=[C][C][C][C][C]1;99.0452:[C]([C])=C([C])C(=O)[O];107.0496:C1([C])=[C][C][C][C][C]1[O];163.1136:c1([C])[c]oc2c1[C][C]([C])[C]([C])[C]2;255.1256:[C]([C])=C([C])[C]O[C]1[C][C][C]([C]=C1[C])c2c([C])[c]o[c]2;259.0941:[C]1=[C][C]2[C]([C][C]1O[C]=O)[C]([C])C(c3c2c([C])[c]o3)=O;275.1521:[C]([C])C(=O)O[C]1[C][C]([C][C])[C]([C]=C1[C])c2c([C])[c]o[c]2 328.167459248 CNP0269213 C20H24O4 87.0438:[C4H4O2+2H]+H+;91.0541:[C7H9-2H]+;99.0452:[C5H7O2]+;107.0496:[C7H9O-2H]+;163.1136:[C11H12O+2H]+H+;255.1256:[C17H20O2-H]+;259.0941:[C15H14O4]+H+;275.1521:[C17H20O3+2H]+H+ UHFFFAOYSA MKWWNWBOBCXLHD 214.9763040086181 87.0438_154.7;91.0541_138.6;99.0452_135.3;107.0496_386.7;163.1136_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 8 17 1165 1165_CNP0269213 0.6128757235207511 0.718003470662218 InChI=1S/C20H24O4/c1-12-5-4-6-15-11-16(23-20(15)22)9-13(2)10-18-17(8-7-12)14(3)19(21)24-18/h5,10-11,16-18H,3-4,6-9H2,1-2H3 1856.0;1504.0;1492.0;1504.0;1404.0;1504.0;796.0;708.0 2 87.0438:[C]([C])([C])O[C]=O;91.0541:[C]([C])=[C][C][C][C]=[C];99.0452:[C]([C])=[C][C]O[C]=O;107.0496:[C]([C])=[C][C]([C][C]=[C])[O];163.1136:[C]([C][C])=C([C])[C][C][C]C(=[C])[C]=O;255.1256:[C]([C]C([C])=[C])[C]([C]=[C])[C][C]=C([C])[C][C]1[C]=[C]C(=O)O1;259.0941:[C]([C])C1=[C][C]([C]C([C])=[C][C]2[C]C(=[C])C(=O)O2)OC1=O;275.1521:[C]=1[C][C]C2=[C][C]([C]C([C])=[C][C]([C][C][C]C1[C])[O])OC2=O 328.167459248 CNP0143650 C20H24O4 87.0438:[C4H4O2+2H]+H+;91.0541:[C7H8-H]+;99.0452:[C5H5O2+H]+H+;107.0496:[C7H8O-H]+;163.1136:[C11H15O]+;255.1256:[C17H20O2-H]+;259.0941:[C15H16O4-H]+;275.1521:[C17H22O3]+H+ UHFFFAOYSA KTYZKXFERQUCPX 214.248865330459 87.0438_154.7;91.0541_138.6;99.0452_135.3;107.0496_386.7;163.1136_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 8 17 1165 1165_CNP0143650 0.6160397333460528 0.7178161545682417 InChI=1S/C20H24O4/c1-6-11(2)19(22)24-18-17-12(3)10-23-16(17)9-14-8-15(21)7-13(4)20(14,18)5/h6,8,10,13,18H,7,9H2,1-5H3 908.0;360.0;1044.0;1756.0;1903.0;696.0;1060.0 2 87.0438:C([C])(=[C])C(=O)[O];99.0452:[C]([C])=C([C])C(=O)[O];107.0496:[C]1[C]C([C]=[C][C]1[C])=O;163.1136:c1([C])[c]oc([C][C][C]([C])[C][C])[c]1;255.1256:[C]([C])=C([C])[C]O[C]1c2c([C])[c]oc2[C][C]C1([C])[C][C];259.0941:[c]1[c]oc2[C]C3=[C]C([C][C]([C])C3([C])[C](c12)O[C]=O)=O;275.1521:[C]([C])=C([C])C(=O)O[C]1c2c([C])[c]oc2[C][C]C1([C])[C][C] 328.167459248 CNP0151857 C20H24O4 87.0438:[C4H4O2+2H]+H+;99.0452:[C5H7O2]+;107.0496:[C7H7O]+;163.1136:[C11H13O+H]+H+;255.1256:[C17H21O2-2H]+;259.0941:[C15H14O4]+H+;275.1521:[C17H21O3+H]+H+ UHFFFAOYSA JEONCFNJWWERCQ 214.19297108728 87.0438_154.7;99.0452_135.3;107.0496_386.7;163.1136_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 7 17 1165 1165_CNP0151857 0.6004402824440164 0.7173775606115542 InChI=1S/C20H24O4/c1-6-10(2)19(21)23-16-9-15-11(3)7-8-14-12(4)20(22)24-18(14)17(15)13(16)5/h6,14-18H,3-5,7-9H2,1-2H3 908.0;360.0;1516.0;1256.0;1404.0;1420.0;960.0;708.0 2 87.0438:C([C])(=[C])C(=O)[O];99.0452:[C]([C])=C([C])C(=O)[O];107.0496:[C]([C])[C](C(=[C])[C]=O)[C];117.0698:C(=[C])([C])[C]1[C][C]C(=[C])[C]1;163.1136:[C]1[C]C(=[C])[C]([C])[C][C]([C]1[C]=[C])[O];255.1256:[C]1[C]C(=[C])[C]2[C][C](C(=[C])[C]2[C][C]1[C]=[C])OC([C][C])=O;259.0941:[C]1[C][C][C]2[C][C](C(=[C])[C]2[C]3[C]1C(=[C])C(=O)O3)O[C]=O;275.1521:[C]([C])=C([C])C(=O)O[C]1[C][C]2C(=[C])[C][C][C][C]([C]2C1=[C])[O] 328.167459248 CNP0114615 C20H24O4 87.0438:[C4H4O2+2H]+H+;99.0452:[C5H7O2]+;107.0496:[C7H8O-H]+;117.0698:[C9H11-2H]+;163.1136:[C11H14O]+H+;255.1256:[C17H20O2-H]+;259.0941:[C15H15O4]+;275.1521:[C17H22O3]+H+ UHFFFAOYSA VNDHCIXTGGYXNT 214.0620967093687 87.0438_154.7;99.0452_135.3;107.0496_386.7;117.0698_151.5;163.1136_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 8 17 1165 1165_CNP0114615 0.6197098450746883 0.7172654040105017 InChI=1S/C20H24O4/c1-6-11(2)19(22)24-18-17-12(3)10-23-16(17)9-14-15(21)8-7-13(4)20(14,18)5/h6,9-10,13,18H,7-8H2,1-5H3 1756.0;908.0;360.0;1320.0;1592.0;1539.0;696.0;1508.0 2 85.1008:[C][C][C]([C])[C][C];87.0438:C([C])(=[C])C(=O)[O];99.0452:[C]([C])=C([C])C(=O)[O];107.0496:c1([C])[c]oc([C])c1[C];163.1136:c1([C])[c]oc([C]=[C][C]([C])[C][C])[c]1;255.1256:[C]([C])=C([C])[C]O[C]1c2c([C])[c]oc2[C]=[C]C1([C])[C][C];259.0941:[C]1[C][C]([C])C2([C])C(=[C]c3c([c][c]o3)[C]2O[C]=O)C1=O;275.1521:[C][C][C]([C])C1([C])[C]=[C]c2c(c([C])[c]o2)[C]1OC([C][C])=O 328.167459248 CNP0424895 C20H24O4 85.1008:[C6H11+H]+H+;87.0438:[C4H4O2+2H]+H+;99.0452:[C5H7O2]+;107.0496:[C7H6O]+H+;163.1136:[C11H12O+2H]+H+;255.1256:[C17H20O2-H]+;259.0941:[C15H14O4]+H+;275.1521:[C17H20O3+2H]+H+ UHFFFAOYSA KBAIBFVLVFLAEU 214.0286297060788 85.1008_151.5;87.0438_154.7;99.0452_135.3;107.0496_386.7;163.1136_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 8 17 1165 1165_CNP0424895 0.5992529379723027 0.7162313537101271 InChI=1S/C20H24O4/c1-6-18(4)10-12-13(21)9-14-17(2,3)15(22)7-8-19(14,5)20(12,24)16(23)11-18/h6-8,10,14,24H,1,9,11H2,2-5H3 1903.0;1392.0;1656.0;1439.0;1156.0;796.0;696.0 2 91.0541:[C](=[C])C([C])([C])[C][C];99.0452:C([C])([C]([C][C])[O])=O;107.0496:[C](=[C])[C]([C])[C]=[C][C]=O;163.1136:[C]1=[C]C(C([C])([C])[C]([C][C])[C]1[C])=O;255.1256:[C](=[C])C1([C])[C]=C2C([C][C]([C]([C])[C])[C]([C])[C]2C([C]1)=O)=O;259.0941:[C]1=[C]C(C([C])([C])[C]2[C]C(C(=[C])C([C]=O)(C12[C])[O])=O)=O;275.1521:[C](=[C])C1([C])[C]=C2C([C][C]([C]([C])[C])[C]([C])C2(C([C]1)=O)[O])=O 328.167459248 CNP0186843 C20H24O4 91.0541:[C7H9-2H]+;99.0452:[C5H6O2]+H+;107.0496:[C7H7O]+;163.1136:[C11H14O]+H+;255.1256:[C17H20O2-H]+;259.0941:[C15H16O4-H]+;275.1521:[C17H22O3]+H+ UHFFFAOYSA NWVCQOCVZQTHHM 213.720073950289 91.0541_138.6;99.0452_135.3;107.0496_386.7;163.1136_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 7 17 1165 1165_CNP0186843 0.5952707443258403 0.7157004618296988 InChI=1S/C20H24O4/c1-11-6-7-12-10-13(19(4,5)23)17(22)20(24)16(12)15(11)14(21)8-9-18(20,2)3/h6-7,10,23-24H,8-9H2,1-5H3 1639.0;1508.0;1756.0;960.0;1572.0;1920.0;1056.0;696.0;1920.0 2 85.1008:[C]([C][C])[C]([C])[C];87.0438:[C]([C][C]([C])[O])=O;91.0541:c([C])([c])[c][c][c][c];99.0452:[C]([C]C([C])([C])[O])=O;107.0496:[c][c]c([C])[c]C([C])=O;163.1136:[C]([C]C(c(c([C])[c])[c])=O)[C]([C])[C];255.1256:[c]1[c]c([C])[c]c2c1[C]=C(C(C2([C]([C])[C])[O])=O)[C]([C])[C];259.0941:[c]1[c]c([C])c([C]=O)c2c1[C]=C(C([C]2[O])=O)C([C])([C])[O];275.1521:[c]([c][c][C])[c][c]C(C(C(=[C])C([C])([C])[O])=O)(C([C])([C])[C])[O] 328.167459248 CNP0205020 C20H24O4 85.1008:[C6H10+2H]+H+;87.0438:[C4H4O2+2H]+H+;91.0541:[C7H5+H]+H+;99.0452:[C5H7O2]+;107.0496:[C7H7O]+;163.1136:[C11H14O]+H+;255.1256:[C17H18O2]+H+;259.0941:[C15H14O4]+H+;275.1521:[C17H22O3]+H+ UHFFFAOYSA BVJOZIPOZUJPAB 213.5616583051807 85.1008_151.5;87.0438_154.7;91.0541_138.6;99.0452_135.3;107.0496_386.7;163.1136_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 9 17 1165 1165_CNP0205020 0.6138108727111794 0.7155124135038218 InChI=1S/C20H24O4/c1-10(2)12-15(22)13-11(9-21)18-19(3,4)7-6-8-20(18,5)14(13)17(24)16(12)23/h9-10,22H,6-8H2,1-5H3 696.0;1144.0;1592.0;796.0;1244.0;696.0;1508.0 2 85.1008:[C]([C][C])[C]([C])[C];99.0452:[C]([C])C(=[C][O])[C]=O;107.0496:[C]([C]=O)=[C]C([C])([C])[C];163.1136:[C]1[C][C][C]([C])C(=[C][C]=O)C1([C])[C];255.1256:[C]1[C][C]C2([C])[C]=C(C([C]=O)=C2C1([C])[C])C(=[C][C][C])[O];259.0941:[C]([C])([C])C1=C(C=2C([C]=O)=[C]C([C])([C])C2C(C1=O)=O)[O];275.1521:[C]1[C][C]C([C])(C2=[C]C(=C([C][C])C(C2=O)=O)[O])[C]C1([C])[C] 328.167459248 CNP0415967 C20H24O4 85.1008:[C6H12]+H+;99.0452:[C5H5O2+H]+H+;107.0496:[C7H9O-2H]+;163.1136:[C11H16O-H]+;255.1256:[C17H21O2-2H]+;259.0941:[C15H14O4]+H+;275.1521:[C17H20O3+2H]+H+ UHFFFAOYSA RQYVSWXPOCVYOG 213.50554556743964 85.1008_151.5;99.0452_135.3;107.0496_386.7;163.1136_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 7 17 1165 1165_CNP0415967 0.5906540601768333 0.7150236664402317 InChI=1S/C20H24O4/c1-10(2)8-17(21)23-16-9-15-11(3)6-7-14-12(4)20(22)24-19(14)18(15)13(16)5/h8,14-16,18-19H,3-7,9H2,1-2H3 908.0;360.0;1516.0;1256.0;1404.0;1504.0;960.0;708.0 2 87.0438:[C]([C])=[C]C(=O)[O];99.0452:C([C])([C])=[C]C(=O)[O];107.0496:[C]([C])[C](C(=[C])[C]=O)[C];117.0698:C(=[C])([C])[C]1[C][C]C(=[C])[C]1;163.1136:[C]1[C]C(=[C])[C]([C])[C][C]([C]1[C]=[C])[O];255.1256:C([C])([C])=[C]C(=O)O[C]1[C][C]([C]=[C])[C](C1=[C])[C][C][C]=[C];259.0941:[C]1[C][C][C]2[C][C](C(=[C])[C]2[C]3[C]1C(=[C])C(=O)O3)O[C]=O;275.1521:[C]1[C]C(=[C])[C]2[C][C](C(=[C])[C]2[C]([C]1)[O])OC([C]=C([C])[C])=O 328.167459248 CNP0193253 C20H24O4 87.0438:[C4H4O2+2H]+H+;99.0452:[C5H7O2]+;107.0496:[C7H8O-H]+;117.0698:[C9H11-2H]+;163.1136:[C11H14O]+H+;255.1256:[C17H20O2-H]+;259.0941:[C15H15O4]+;275.1521:[C17H22O3]+H+ UHFFFAOYSA CEKDWOBPPFOCDL 213.35970573784775 87.0438_154.7;99.0452_135.3;107.0496_386.7;117.0698_151.5;163.1136_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 8 17 1165 1165_CNP0193253 0.6189147336918011 0.7144292861273484 InChI=1S/C20H24O4/c1-10(2)5-18(21)23-9-14-13-7-15-11(3)12-6-16(12)20(15,4)8-17(13)24-19(14)22/h5,12,15-17H,3,6-9H2,1-2,4H3 908.0;1044.0;360.0;1903.0;1244.0;1404.0;1504.0;696.0;1404.0 2 87.0438:[C]([C])=[C]C(=O)[O];91.0541:C1(=[C])[C]2[C][C]2[C][C]1;99.0452:C([C])([C])=[C]C(=O)[O];107.0496:C([C])([C])=[C][C]O[C][C];117.0698:C1(=[C])[C]2[C][C]2[C]([C])[C]1[C];163.1136:C1(=[C])[C][C]([C])C([C])([C][C][O])[C]1[C];197.078:C([C])([C])=[C]C(=O)O[C]C(=[C][C])C(=O)[O];259.0941:C1(=[C])[C]2[C][C]2[C]3[C][C]4C([C][C]13)=C([C]O[C]=O)C(=O)O4;275.1521:C([C])([C])=[C]C(=O)O[C][C]=C1[C][C]C([C])([C][C]1[O])[C]2[C][C]2 328.167459248 CNP0142689 C20H24O4 87.0438:[C4H4O2+2H]+H+;91.0541:[C7H7]+;99.0452:[C5H7O2]+;107.0496:[C7H9O-2H]+;117.0698:[C9H11-2H]+;163.1136:[C11H15O]+;197.078:[C10H11O4+H]+H+;259.0941:[C15H14O4]+H+;275.1521:[C17H22O3]+H+ UHFFFAOYSA LAOPDVQCVJUDMV 213.1823454425102 87.0438_154.7;91.0541_138.6;99.0452_135.3;107.0496_386.7;117.0698_151.5;163.1136_141.8;197.078_141.8;259.0941_999.0;275.1521_135.3 9 17 1165 1165_CNP0142689 0.6157089479959581 0.7101977588967914 InChI=1S/C20H24O4/c1-10(2)12-15(22)13-11(9-21)18-19(3,4)7-6-8-20(18,5)14(13)17(24)16(12)23/h9-10,23H,6-8H2,1-5H3 696.0;1144.0;1592.0;796.0;1408.0;696.0;1508.0 2 85.1008:[C]([C][C])[C]([C])[C];99.0452:[C]([C])[C]=C([C]=O)[O];107.0496:[C]([C]=O)=[C]C([C])([C])[C];163.1136:[C]1[C][C][C]([C])C(=[C][C]=O)C1([C])[C];255.1256:[C]1[C][C]C2([C])[C]=C(C([C]=O)=C2C1([C])[C])C([C][C][C])=O;259.0941:[C]([C])([C])C=1C(C=2C([C]=O)=[C]C([C])([C])C2C(C1[O])=O)=O;275.1521:[C]1[C][C]C([C])(C2=[C]C(C([C][C])=C(C2=O)[O])=O)[C]C1([C])[C] 328.167459248 CNP0197594 C20H24O4 85.1008:[C6H12]+H+;99.0452:[C5H5O2+H]+H+;107.0496:[C7H9O-2H]+;163.1136:[C11H16O-H]+;255.1256:[C17H20O2-H]+;259.0941:[C15H14O4]+H+;275.1521:[C17H20O3+2H]+H+ UHFFFAOYSA AXUDKNLRFSBRIY 211.9196775797413 85.1008_151.5;99.0452_135.3;107.0496_386.7;163.1136_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 7 17 1165 1165_CNP0197594 0.5928655930926369 0.7101509729494493 InChI=1S/C20H24O4/c1-10(2)11-9-20-13(8-12(11)21)19-7-5-6-18(3,4)15(19)14(16(20)24-20)23-17(19)22/h8-10,14-16H,5-7H2,1-4H3 696.0;1903.0;1404.0;1504.0;1392.0;1504.0;696.0;1392.0 2 85.1008:[C]([C][C])[C]([C])[C];91.0541:[C]([C])([C])C(=[C])[C][C];99.0452:[C][C][C][C]C(=O)[O];107.0496:[C]([C])([C])C(=[C][C])[C]=O;163.1136:[C]1[C][C][C]([C]=[C][C]=O)[C]C1([C])[C];255.1256:[C]([C])([C])C1=[C]C23C(=[C]C1=O)[C][C]([C][C]2O3)C([C])([C])[C];259.0941:[C]([C])([C])C1=[C]C23C(=[C]C1=O)C4([C])[C][C]([C]2O3)OC4=O;275.1521:[C]([C])[C]1[C]([C]([C]2[C]([C]=[C][C]([C])[C])O2)OC1=O)C([C])([C])[C] 328.167459248 CNP0137380 C20H24O4 85.1008:[C6H12]+H+;91.0541:[C7H9-2H]+;99.0452:[C5H6O2]+H+;107.0496:[C7H8O-H]+;163.1136:[C11H14O]+H+;255.1256:[C17H20O2-H]+;259.0941:[C15H14O4]+H+;275.1521:[C17H23O3]+ UHFFFAOYSA CMURQFGSNXTIKZ 211.90571687266805 85.1008_151.5;91.0541_138.6;99.0452_135.3;107.0496_386.7;163.1136_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 8 17 1165 1165_CNP0137380 0.5994037146515875 0.7095402631495931 InChI=1S/C20H24O4/c1-10-9-24-18-13(10)16(22)14-11(21)8-12-19(2,3)6-5-7-20(12,4)15(14)17(18)23/h8,10,22-23H,5-7,9H2,1-4H3 696.0;1772.0;1592.0;796.0;1451.0;696.0;1392.0 2 85.1008:[C]([C][C])[C]([C])[C];99.0452:[C]1[C]Oc([c]1)[c][O];107.0496:[C]([C]=[C]C([C])([C])[C])=O;163.1136:[C]1[C][C][C]([C])C(=[C][C]=O)C1([C])[C];255.1256:[C]1[C][C]C2([C])C(=[C][C]c3c2c([c][c]c3[O])[O])C1([C])[C];259.0941:[C]1([C])[C]Oc2c1c(c3C([C]=[C]C([C])([C])c3c2[O])=O)[O];275.1521:[C]([C][C][C]([C])c1[c]c(c([C][C])c(c1[O])O[C])[O])[C]([C])[C] 328.167459248 CNP0108594 C20H24O4 85.1008:[C6H12]+H+;99.0452:[C5H4O2+2H]+H+;107.0496:[C7H9O-2H]+;163.1136:[C11H16O-H]+;255.1256:[C17H18O2]+H+;259.0941:[C15H14O4]+H+;275.1521:[C17H23O3]+ UHFFFAOYSA MAXBZLCRMKJTGB 211.7234839350686 85.1008_151.5;99.0452_135.3;107.0496_386.7;163.1136_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 7 17 1165 1165_CNP0108594 0.6129140534697195 0.7084781586127858 InChI=1S/C20H24O4/c1-12(2)8-15(21)9-13(3)6-7-16-19(23-5)10-17-14(4)24-11-18(17)20(16)22/h6,8,10,22H,4,7,9,11H2,1-3,5H3 1772.0;1572.0;1160.0;1224.0;1056.0;696.0;1584.0 2 87.0438:[c]([c][c][O])O[C];99.0452:c([C])([c]O[C])[c][O];107.0496:[C]([C])=[C]C([C][C][C])=O;163.1136:[C]([C]=C([C])[C]C([C]=C([C])[C])=O)[c];255.1256:[C]([C]=C([C])[C]C([C]=C([C])[C])=O)c1c([c][c][c][c]1)O[C];259.0941:[C]([C]=[C][C][C]=O)c1c([c]c2C(=[C])O[C]c2c1[O])O[C];275.1521:[C]([C]=C([C])[C]C([C]=C([C])[C])=O)c(c([c])O[C])c([c][C])[O] 328.16745924799994 CNP0221603 C20H24O4 87.0438:[C4H4O2+2H]+H+;99.0452:[C5H6O2]+H+;107.0496:[C7H9O-2H]+;163.1136:[C11H15O]+;255.1256:[C17H18O2]+H+;259.0941:[C15H14O4]+H+;275.1521:[C17H22O3]+H+ UHFFFAOYSA LSOHVISLXBAOJE 211.40655692681412 87.0438_154.7;99.0452_135.3;107.0496_386.7;163.1136_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 7 17 1165 1165_CNP0221603 0.6109118722774426 0.7077397202294042 InChI=1S/C20H24O4/c1-11-6-7-12-10-13(20(4,5)23)17(22)18-16(12)15(11)14(21)8-9-19(2,3)24-18/h6-7,10,22-23H,8-9H2,1-5H3 1651.0;1672.0;2184.0;1056.0;1572.0;2196.0;1056.0;708.0;1920.0 2 85.1008:[C]([C][C])[C]([C])[C];87.0438:[c]([c][C]([C])[O])[O];91.0541:[c]([c]c([C])[c])[c][c];99.0452:[C]([C][C]=O)[C]([C])[O];107.0496:[c][c]c([C])[c]C([C])=O;163.1136:[C]([C]C(c(c([C])[c])[c])=O)[C]([C])[C];255.1256:[c]1[c]c([C])[c]c2c1[c]c([c]c2O[C]([C])[C])C([C])([C])[O];259.0941:[c]1[c]c([C])c([C]=O)c2c1[c]c(c(c2[O])[O])C([C])([C])[O];275.1521:[C]([C])C([C])([C])Oc1c([c][c]c(c1[O])C([C])([C])[O])[c][c][C] 328.16745924799994 CNP0282463 C20H24O4 85.1008:[C6H10+2H]+H+;87.0438:[C4H5O2+H]+H+;91.0541:[C7H6]+H+;99.0452:[C5H7O2]+;107.0496:[C7H7O]+;163.1136:[C11H14O]+H+;255.1256:[C17H18O2]+H+;259.0941:[C15H14O4]+H+;275.1521:[C17H22O3]+H+ UHFFFAOYSA KSDFTFBWBVMNAD 211.1862103794499 85.1008_151.5;87.0438_154.7;91.0541_138.6;99.0452_135.3;107.0496_386.7;163.1136_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 9 17 1165 1165_CNP0282463 0.6507646201007834 0.7076355086306584 InChI=1S/C20H24O4/c1-10-15-11(23-17(10)22)9-13-19(4)12(5-8-20(13)16(15)24-20)18(2,3)7-6-14(19)21/h6-7,11-13,16H,5,8-9H2,1-4H3 1756.0;1920.0;1492.0;796.0;1892.0;796.0;696.0 2 85.1008:[C][C][C][C]([C])[C];99.0452:[C]([C])C(=O)O[C][C];107.0496:[C]=[C]C([C]([C])[C][C])=O;163.1136:[C]1=[C]C([C]([C])[C]([C][C])C1([C])[C])=O;255.1256:[C]1=[C]C(C2([C])[C]([C][C][C]3[C]2[C][C]([C][C]3)[O])C1([C])[C])=O;259.0941:[C]1[C][C]C([C])([C]2[C][C]3C(=C([C])C(=O)O3)[C]4C12O4)[C]=O;275.1521:[C]1[C][C]([C]([C])[C])[C]([C])[C]2[C][C]3C(=C([C])C(=O)O3)[C]4C12O4 328.167459248 CNP0353676 C20H24O4 85.1008:[C6H11+H]+H+;99.0452:[C5H6O2]+H+;107.0496:[C7H8O-H]+;163.1136:[C11H16O-H]+;255.1256:[C17H21O2-2H]+;259.0941:[C15H16O4-H]+;275.1521:[C17H22O3]+H+ UHFFFAOYSA WBIBIWFRZZOHCY 211.1551141275544 85.1008_151.5;99.0452_135.3;107.0496_386.7;163.1136_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 7 17 1165 1165_CNP0353676 0.604870101824458 0.7007697153338259 InChI=1S/C20H24O4/c1-12-9-15(21)17-19(2,3)6-4-7-20(17)14(12)10-16(24-18(20)22)13-5-8-23-11-13/h5,8-9,11,14,16-17H,4,6-7,10H2,1-3H3 696.0;1404.0;1404.0;1492.0;1504.0;696.0;1324.0 2 85.1008:[C]([C][C])[C]([C])[C];99.0452:[C][C][C][C]C(=O)[O];107.0496:[c]1[c]c([c]o1)[C][C][C];163.1136:C([C])(=[C]C([C]C([C])([C])[C])=O)[C][C];255.1256:[c]1[c]c([c]o1)[C][C][C]2C([C])=[C]C([C](C([C])([C])[C])[C]2)=O;259.0941:[c]1[c]c([c]o1)[C]2[C][C]3C([C])=[C]C([C]C3([C])C(=O)O2)=O;275.1521:[C]1[C][C]C23[C]([C][C]([c])OC2=O)C([C])=[C]C([C]3C1([C])[C])=O 328.167459248 CNP0145990 C20H24O4 85.1008:[C6H12]+H+;99.0452:[C5H6O2]+H+;107.0496:[C7H7O]+;163.1136:[C11H16O-H]+;255.1256:[C17H20O2-H]+;259.0941:[C15H14O4]+H+;275.1521:[C17H21O3+H]+H+ UHFFFAOYSA ZXAQPJDGLUOZPV 209.10639363587885 85.1008_151.5;99.0452_135.3;107.0496_386.7;163.1136_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 7 17 1165 1165_CNP0145990 0.6151293418840196 0.6995486478165966 InChI=1S/C20H24O4/c1-10(2)12-8-11-9-13-17-19(3,4)6-5-7-20(17,18(23)24-13)14(11)16(22)15(12)21/h8-10,13,17,22H,5-7H2,1-4H3 696.0;1404.0;1320.0;1680.0;1408.0;696.0;1404.0 2 85.1008:[C]([C][C])[C]([C])[C];99.0452:[C][C][C][C]C(=O)[O];107.0496:[C]([C])([C])C(=[C])C([C])=O;163.1136:[C]1[C][C][C]([C]([C][C])C1([C])[C])[C]=O;255.1256:[C]1[C][C]C23[C]C([C]=[C][C][C])=[C][C]([C]2C1([C])[C])OC3=O;259.0941:[C]([C])([C])C1=[C]C2=[C][C]3[C]C([C])(C2=C(C1=O)[O])C(=O)O3;275.1521:[C]([C])C([C])([C])[C][C]([C]=C1[C]=C([C]([C])[C])C(C(=[C]1)[O])=O)[O] 328.167459248 CNP0159868 C20H24O4 85.1008:[C6H12]+H+;99.0452:[C5H6O2]+H+;107.0496:[C7H7O]+;163.1136:[C11H15O]+;255.1256:[C17H20O2-H]+;259.0941:[C15H14O4]+H+;275.1521:[C17H22O3]+H+ UHFFFAOYSA CYJLXXSGOZGYMC 208.74203282044024 85.1008_151.5;99.0452_135.3;107.0496_386.7;163.1136_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 7 17 1165 1165_CNP0159868 0.6001275199479886 0.697977174126193 InChI=1S/C20H24O4/c1-10-9-23-17-11(10)7-12-13-8-14-19(2,3)5-4-6-20(14,18(22)24-13)15(12)16(17)21/h7,10,13-14,21H,4-6,8-9H2,1-3H3 696.0;1404.0;1584.0;1516.0;1428.0;696.0;1404.0 2 85.1008:[C]([C][C])[C]([C])[C];99.0452:[C][C][C][C]C(=O)[O];107.0496:[C]1([C])[C]Oc(c1[c])[c];163.1136:[C]1[C][C][C]([C]([C][C])C1([C])[C])[C]=O;255.1256:[C]1[C][C]C2([C]([C][C]c3[c][c][c]c(c32)[O])C1([C])[C])[C]=O;259.0941:[C]1([C])[C]Oc2c1[c]c3[C]4[C][C]C([C])(c3c2[O])C(=O)O4;275.1521:[C]([C])C([C])([C])[C][C][C](c1[c]c2[C]([C])[C]Oc2c([c]1)[O])[O] 328.167459248 CNP0424447 C20H24O4 85.1008:[C6H12]+H+;99.0452:[C5H6O2]+H+;107.0496:[C7H6O]+H+;163.1136:[C11H16O-H]+;255.1256:[C17H18O2]+H+;259.0941:[C15H14O4]+H+;275.1521:[C17H22O3]+H+ UHFFFAOYSA GNMZEYKZSUSJFQ 208.27311244773628 85.1008_151.5;99.0452_135.3;107.0496_386.7;163.1136_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 7 17 1165 1165_CNP0424447 0.643229053017915 0.6971785098642974 InChI=1S/C20H24O4/c1-10-9-24-17-11-8-12(21)18-19(2,3)6-5-7-20(18,4)14(11)16(23)15(22)13(10)17/h8,10,18,23H,5-7,9H2,1-4H3 696.0;1668.0;1392.0;1756.0;1408.0;696.0;1392.0 2 85.1008:[C]([C][C])[C]([C])[C];99.0452:[C]([C])([C][O])[C][C]=O;107.0496:[C]1([C])[C]OC([C]=[C])=[C]1;163.1136:[C]([C])C([C])([C])[C]([C]=O)C([C])([C])[C];255.1256:[C]1[C][C]C2([C])[C]C(=[C]C([C]2C1([C])[C])=O)C3=[C][C][C]O3;259.0941:[C]1([C])[C]OC=2C3=[C]C([C]C([C])([C])C3=C(C(C12)=O)[O])=O;275.1521:[C]([C])C([C])([C]=C(C(C=1[C]([C])[C]O[C]1)=O)[O])[C]C([C])([C])[C] 328.167459248 CNP0254807 C20H24O4 85.1008:[C6H12]+H+;99.0452:[C5H6O2]+H+;107.0496:[C7H7O]+;163.1136:[C11H16O-H]+;255.1256:[C17H20O2-H]+;259.0941:[C15H14O4]+H+;275.1521:[C17H23O3]+ UHFFFAOYSA UGNGMUVRCLLBNO 208.0347947809243 85.1008_151.5;99.0452_135.3;107.0496_386.7;163.1136_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 7 17 1165 1165_CNP0254807 0.5933076154513368 0.6966001050042077 InChI=1S/C20H24O4/c1-10(2)8-17(21)23-16-9-15-13(5)20(22)24-19(15)18-11(3)6-7-14(18)12(16)4/h8,14-16,18-19H,3-7,9H2,1-2H3 908.0;1408.0;360.0;1256.0;1404.0;1504.0;960.0;708.0 2 87.0438:[C]([C])=[C]C(=O)[O];91.0541:[C]1[C][C][C][C]1[C]=[C];99.0452:C([C])([C])=[C]C(=O)[O];117.0698:[C]1[C]C(=[C])[C][C]1C(=[C])[C];163.1136:[C]1[C]C(=[C])[C]([C]1)[C]([C]([C])[C]=[C])[O];255.1256:C([C])([C])=[C]C(=O)O[C]1[C][C]([C]=[C])[C][C]([C]=[C])[C]C1=[C];259.0941:[C]1[C][C][C]2[C]1C(=[C])[C]([C][C]3C(=[C])C(=O)O[C]32)O[C]=O;275.1521:[C]1[C]C(=[C])[C]2[C]1C(=[C])[C]([C][C][C]2[O])OC([C]=C([C])[C])=O 328.167459248 CNP0279916 C20H24O4 87.0438:[C4H4O2+2H]+H+;91.0541:[C7H8-H]+;99.0452:[C5H7O2]+;117.0698:[C9H11-2H]+;163.1136:[C11H14O]+H+;255.1256:[C17H20O2-H]+;259.0941:[C15H15O4]+;275.1521:[C17H22O3]+H+ UHFFFAOYSA DDFUOJNBHWSVLD 207.86220148571147 87.0438_154.7;91.0541_138.6;99.0452_135.3;117.0698_151.5;163.1136_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 8 17 1165 1165_CNP0279916 0.6120101022137368 0.694881299140462 InChI=1S/C20H24O4/c1-10(2)14-9-16(21)17-13(18(14)22)5-6-15-11(3)12(19(23)24)7-8-20(15,17)4/h9-10,15H,5-8H2,1-4H3,(H,23,24) 1060.0;696.0;1539.0;1056.0;1044.0;796.0;1508.0 2 87.0438:[C][C][C]C(=O)[O];99.0452:[C]([C])=C([C])C(=O)[O];107.0496:[C]([C])([C])C(=[C][C])[C]=O;163.1136:[C]([C])[C]1C([C])=C([C][C][C]1[C])[C]=O;255.1256:[C]1[C]C2=C(C([C]=C([C]([C])[C])C2=O)=O)[C]([C])[C]1C([C])=[C];259.0941:[C]1[C]C(=C([C]=O)C2([C])[C][C]C(=C([C])[C]12)C(=O)[O])[C]=O;275.1521:[C]1[C]C(=[C]C2([C])[C][C]C(=C([C])[C]12)C(=O)[O])C([C][C][C])=O 328.167459248 CNP0322496 C20H24O4 87.0438:[C4H5O2+H]+H+;99.0452:[C5H6O2]+H+;107.0496:[C7H8O-H]+;163.1136:[C11H14O]+H+;255.1256:[C17H18O2]+H+;259.0941:[C15H16O4-H]+;275.1521:[C17H20O3+2H]+H+ UHFFFAOYSA PDPFWAJAYGLYHD 207.34931788406087 87.0438_154.7;99.0452_135.3;107.0496_386.7;163.1136_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 7 17 1165 1165_CNP0322496 0.5925509222208412 0.6930110477668957 InChI=1S/C20H24O4/c1-13-6-5-7-17(16(13)4)10-19-18(14(2)11-23-19)12-24-20(22)9-8-15(3)21/h5-8,11,21H,9-10,12H2,1-4H3 908.0;696.0;360.0;808.0;1703.0;1772.0;896.0;1091.0;1572.0;2067.0 2 87.0438:[C]([C]=[C][O])[C]=O;91.0541:[c]1[c][c][c]c([C])[c]1;99.0452:[C]([C]=C([C])[O])[C]=O;107.0496:c1([C])[c]oc([C])c1[C];117.0698:[c]1[c][c]c([C][c])c([C])[c]1;163.1136:[c]([C])c([C])[c][C]c1[c]c([C])[c]o1;197.078:[C]([C]=C([C])[O])C(=O)O[C]c1[c][c]o[c]1;255.1256:[c]1[c][c]c([C]c2c([C]O[C][C])c([C])[c]o2)c([C])c1[C];259.0941:[c][c][c][c][C]c1c([C]OC([C][C]=C([C])[O])=O)[c][c]o1;275.1521:[C]([C]=C([C])[O])[C]O[C]c1c([C])[c]oc1[C][c]c([C])[c][C] 328.16745924799994 CNP0175650 C20H24O4 87.0438:[C4H4O2+2H]+H+;91.0541:[C7H6]+H+;99.0452:[C5H7O2]+;107.0496:[C7H8O-H]+;117.0698:[C9H8]+H+;163.1136:[C11H12O+2H]+H+;197.078:[C10H10O4+2H]+H+;255.1256:[C17H19O2]+;259.0941:[C15H15O4]+;275.1521:[C17H21O3+H]+H+ UHFFFAOYSA XUIVGGKBNNIOMU 206.79124365316653 87.0438_154.7;91.0541_138.6;99.0452_135.3;107.0496_386.7;117.0698_151.5;163.1136_141.8;197.078_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 10 17 1165 1165_CNP0175650 0.5802236826940861 0.6889138208339165 InChI=1S/C20H24O4/c1-19(2)6-4-7-20(3)15-13(9-14(21)18(19)20)11-24-17(15)16(22)12-5-8-23-10-12/h5,8-10,15,17-18H,4,6-7,11H2,1-3H3 696.0;1508.0;1392.0;1504.0;2032.0;696.0;1324.0 2 85.1008:[C]([C][C])[C]([C])[C];99.0452:[C]1[C]O[C]([C]1)[C]=O;107.0496:[C]1=[C]C([C][C]([C])[C]1)=O;163.1136:[C]([C][C])C([C])([C])[C]C([C]=[C][C])=O;255.1256:[C]1[C][C]C2([C])[C]([C]=[C]C([C]2C1([C])[C])=O)[C]C([c][c])=O;259.0941:[c]1[c]c([c]o1)C([C]2[C]3C(=[C]C([C]C3([C])[C])=O)[C]O2)=O;275.1521:[C]1[C][C]C2([C])[C]3C(=[C]C([C]2C1([C])[C])=O)[C]O[C]3C([c])=O 328.167459248 CNP0078547 C20H24O4 85.1008:[C6H12]+H+;99.0452:[C5H4O2+2H]+H+;107.0496:[C7H6O]+H+;163.1136:[C11H16O-H]+;255.1256:[C17H20O2-H]+;259.0941:[C15H14O4]+H+;275.1521:[C17H21O3+H]+H+ UHFFFAOYSA OURYNIQELBOZMX 205.56865036878787 85.1008_151.5;99.0452_135.3;107.0496_386.7;163.1136_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 7 17 1165 1165_CNP0078547 0.6051164484971361 0.6855249792568211 InChI=1S/C20H24O4/c1-9-5-6-19(4)12(11(9)3)7-13(21)14-15(19)16(22)18(24)20(17(14)23)8-10(20)2/h10,12,17,23H,5-8H2,1-4H3 1592.0;1144.0;1592.0;796.0;1244.0;796.0;1492.0 2 85.1008:[C]([C])[C]([C])[C][C];99.0452:[C]1[C]C1([C][O])[C]=O;107.0496:[C]([C])=C([C])[C][C][C]=O;163.1136:[C]1[C]C([C])=C([C])[C]([C][C]=O)[C]1[C];255.1256:[C]1[C][C]=C([C])[C]2[C]C(C(=[C]C12[C])[C]([C]3[C][C]3[C])[O])=O;259.0941:[C]1([C])[C]C12[C](C=3C([C][C]C([C])([C])C3C(C2=O)=O)=O)[O];275.1521:[C]([C]C([C])=[C][C])[C]([C])C1=[C][C](C([C])([C][C])C(C1=O)=O)[O] 328.167459248 CNP0077703 C20H24O4 85.1008:[C6H10+2H]+H+;99.0452:[C5H5O2+H]+H+;107.0496:[C7H9O-2H]+;163.1136:[C11H16O-H]+;255.1256:[C17H21O2-2H]+;259.0941:[C15H16O4-H]+;275.1521:[C17H21O3+H]+H+ UHFFFAOYSA WSSFJCPDJBHGRX 204.5574359494373 85.1008_151.5;99.0452_135.3;107.0496_386.7;163.1136_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 7 17 1165 1165_CNP0077703 0.5840805780740743 0.684006585597368 InChI=1S/C20H24O4/c1-24-20-13-16(9-12-19(20)23)8-11-18(22)14-17(21)10-7-15-5-3-2-4-6-15/h2-6,9,12-13,18,22-23H,7-8,10-11,14H2,1H3 696.0;348.0;796.0;808.0;1091.0;1191.0;1572.0;1324.0;1784.0;1324.0 2 87.0438:C([C])([C][C][O])=O;91.0541:[c]1[c][c][c]c([c]1)[C];99.0452:C([C])([C][C]([C])[O])=O;107.0496:[c]1[c]c([C])[c][c]c1[O];117.0698:[c]1[c][c][c]c([c]1)[C][C][C];163.1136:[c]1[c][c][c]c([c]1)[C][C][C][C][C][O];197.078:[C]([C][c][c]c([c][O])O[C])[C]([C][C]=O)[O];255.1256:[c]1[c][c][c]c([c]1)[C][C]C([C][C]([C][C]c([c][c])[c])[O])=O;259.0941:[C]([C][c][c])C([C][C]([C][C]c1[c][c]c(c([c]1)[O])[O])[O])=O;275.1521:[c]1[c][c][c]c([c]1)[C][C]C([C][C]([C][C][c][c][c]O[C])[O])=O 328.16745924799994 CNP0241871 C20H24O4 87.0438:[C4H6O2]+H+;91.0541:[C7H7]+;99.0452:[C5H8O2-H]+;107.0496:[C7H5O+H]+H+;117.0698:[C9H9]+;163.1136:[C11H13O+H]+H+;197.078:[C10H13O4]+;255.1256:[C17H20O2-H]+;259.0941:[C15H17O4-2H]+;275.1521:[C17H21O3+H]+H+ UHFFFAOYSA JHJPDDBIHSFERA 204.10435440881088 87.0438_154.7;91.0541_138.6;99.0452_135.3;107.0496_386.7;117.0698_151.5;163.1136_141.8;197.078_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 10 17 1165 1165_CNP0241871 0.7985963377355302 0.6839126633190552 InChI=1S/C20H24O4/c1-24-20-18(22)13-16(14-19(20)23)11-12-17(21)10-6-5-9-15-7-3-2-4-8-15/h2-4,7-8,13-14,22-23H,5-6,9-12H2,1H3 1324.0;348.0;1672.0;1672.0;448.0;448.0;1324.0;1784.0;2067.0 2 87.0438:c([c])([c]O[C])[O];91.0541:[c]1[c][c][c]c([c]1)[C];99.0452:[c][c]c([c]O[C])[O];107.0496:[C]([C]c([c])[c])C([C])=O;163.1136:[c]1[c][c][c]c([c]1)[C][C][C][C][C]=O;197.078:[C]([C]c1[c]c(c(c([c]1)[O])O[C])[O])[C]=O;255.1256:[c]1[c][c][c]c([c]1)[C][C][C][C]C([C][C]c([c])[c][c][O])=O;259.0941:[C]([C][C][c][c])[C]C([C][C]c1[c]c(c(c([c]1)[O])[O])[O])=O;275.1521:[C]([C][C][c][c][c])[C][C][C][C]c1[c]c(c(c([c]1)[O])O[C])[O] 328.167459248 CNP0122548 C20H24O4 87.0438:[C4H5O2+H]+H+;91.0541:[C7H7]+;99.0452:[C5H5O2+H]+H+;107.0496:[C7H8O-H]+;163.1136:[C11H13O+H]+H+;197.078:[C10H11O4+H]+H+;255.1256:[C17H20O2-H]+;259.0941:[C15H17O4-2H]+;275.1521:[C17H21O3+H]+H+ UHFFFAOYSA BBWDATRBMFZKCL 204.0763284418344 87.0438_154.7;91.0541_138.6;99.0452_135.3;107.0496_386.7;163.1136_141.8;197.078_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 9 17 1165 1165_CNP0122548 0.7303528537569353 0.6825520708077489 InChI=1S/C20H24O4/c1-23-20-13-14-4-2-3-5-16(21)9-6-15-7-10-17(22)19(12-15)24-18(20)11-8-14/h7-8,10-13,16,21-22H,2-6,9H2,1H3 1256.0;1268.0;2296.0;708.0;1068.0;708.0;1256.0;1156.0;1324.0 2 85.1008:[C]([C])[C][C][C][C];91.0541:[c]1[c]c([C])[c][c][c]1;99.0452:c([c])(c([c])O[C])[O];107.0496:[c]1[c]c([C])[c][c]c1[O];117.0698:[C][C][C]c1[c][c][c][c][c]1;163.1136:[C]([C][C]c1[c][c][c]c([c]1)O[C])[C];255.1256:[C][C][C]c1[c][c]c(c([c]1)O[C])Oc2[c]c([C])[c][c][c]2;259.0941:[C]([C]c1[c][c]c(c([c]1)Oc2[c][c][c][c]c2[O])[O])[C][O];275.1521:[C]1[C][C]c2[c][c]c(c([c]2)O[C])O[c][c][c][C][C][C]([C]1)[O] 328.16745924799994 CNP0198470 C20H24O4 85.1008:[C6H10+2H]+H+;91.0541:[C7H4+2H]+H+;99.0452:[C5H5O2+H]+H+;107.0496:[C7H6O]+H+;117.0698:[C9H8]+H+;163.1136:[C11H14O]+H+;255.1256:[C17H16O2+2H]+H+;259.0941:[C15H13O4+H]+H+;275.1521:[C17H21O3+H]+H+ UHFFFAOYSA SKQFVMGWNXOEPV 203.6703340230948 85.1008_151.5;91.0541_138.6;99.0452_135.3;107.0496_386.7;117.0698_151.5;163.1136_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 9 17 1165 1165_CNP0198470 0.6705429897882069 0.6808828906782318 InChI=1S/C20H24O4/c1-9-6-11-16(22)14-12(21)7-13-19(2,5-4-10-8-20(10,13)3)15(14)17(23)18(11)24-9/h9-10,13,22-23H,4-8H2,1-3H3 2020.0;1772.0;1592.0;796.0;1268.0;796.0;1492.0 2 87.0438:[C]([C])O[c][c][O];99.0452:[C]1[C][c]c([c][O])O1;107.0496:[C]1[C]C1([C])[C][C][C]=O;163.1136:[C]1[C][C]2[C]C2([C])[C]([C][C]=O)[C]1[C];255.1256:[C]1[C][C]2[C]C2([C])[C]3[C]C(c4c(c([c][c][c]4)[O])C13[C])=O;259.0941:[C]1([C])[C]c2c(c3C([C][C]C([C])([C])c3c(c2O1)[O])=O)[O];275.1521:[C]([C][C]1[C][C]1[C])[C]([C])c2[c]c(c([C])c(c2[O])O[C][C])[O] 328.167459248 CNP0297374 C20H24O4 87.0438:[C4H5O2+H]+H+;99.0452:[C5H4O2+2H]+H+;107.0496:[C7H9O-2H]+;163.1136:[C11H16O-H]+;255.1256:[C17H16O2+2H]+H+;259.0941:[C15H16O4-H]+;275.1521:[C17H21O3+H]+H+ UHFFFAOYSA GPIGVCZXQKXKDE 203.1722585075944 87.0438_154.7;99.0452_135.3;107.0496_386.7;163.1136_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 7 17 1165 1165_CNP0297374 0.632603227038528 0.6807174062331269 InChI=1S/C20H24O4/c1-10(2)12-8-11-9-13(21)18-19(3,4)14(22)6-7-20(18,5)15(11)17(24)16(12)23/h8-10,18,24H,6-7H2,1-5H3 1639.0;1672.0;1320.0;1703.0;1056.0;796.0;1392.0 2 85.1008:[C][C][C][C]([C])[C];99.0452:[C]([C])[C]C([C][O])=O;107.0496:[C]([C])([C])C(=[C])C([C])=O;163.1136:[C]1[C]C(C([C])([C])[C]([C][C])[C]1[C])=O;255.1256:[C]([C])([C])C1=[C]C2=[C]C([C]([C]([C])[C])[C]([C])C2=[C]C1=O)=O;259.0941:[C]1[C]C(C([C])([C])[C]2C([C]=[C]C(=C([C]=O)[O])C12[C])=O)=O;275.1521:[C]([C])([C])C(=[C])C(C(=[C]C([C])([C])[C]C([C])([C])C([C])=O)[O])=O 328.167459248 CNP0165470 C20H24O4 85.1008:[C6H10+2H]+H+;99.0452:[C5H5O2+H]+H+;107.0496:[C7H7O]+;163.1136:[C11H15O]+;255.1256:[C17H18O2]+H+;259.0941:[C15H16O4-H]+;275.1521:[C17H23O3]+ UHFFFAOYSA QRQXVGKAYRQVAJ 203.12287872596067 85.1008_151.5;99.0452_135.3;107.0496_386.7;163.1136_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 7 17 1165 1165_CNP0165470 0.5800810127851328 0.6807083631590388 InChI=1S/C20H24O4/c1-14(10-18-11-16(3)13-23-18)6-5-7-15(2)12-19(21)24-20-17(4)8-9-22-20/h6,8-9,11-13,20H,4-5,7,10H2,1-3H3 896.0;908.0;1903.0;460.0;960.0;2034.0;348.0;2198.0;1256.0;1520.0 2 85.1008:[C]([C][C])=C([C])[C];87.0438:[C]([C])=[C]C(=O)[O];91.0541:[C]([C])=C([C])[C][c][c];99.0452:[C]1=[C]C(=[C])[C](O1)[O];107.0496:[C][C]c1[c]c([C])[c]o1;117.0698:C([C])(=[C])[C][c][c]c([C])[c];163.1136:[C]([C][C])=C([C])[C]c1[c]c([C])[c]o1;255.1256:[C]([C][C]C([C])=[C][C]O[C]1C(=[C])[C]=[C]O1)=C([C])[C][c][c];259.0941:[C]([C][C]C([C])=[C]C(=O)O[C][O])=[C][C]c1[c]c([C])[c]o1;275.1521:[C]([C][C]C([C])=[C]C(=O)O[C][C])=C([C])[C]c1[c]c([C])[c]o1 328.167459248 CNP0205279 C20H24O4 85.1008:[C6H10+2H]+H+;87.0438:[C4H4O2+2H]+H+;91.0541:[C7H9-2H]+;99.0452:[C5H5O2+H]+H+;107.0496:[C7H7O]+;117.0698:[C9H11-2H]+;163.1136:[C11H15O]+;255.1256:[C17H20O2-H]+;259.0941:[C15H17O4-2H]+;275.1521:[C17H20O3+2H]+H+ UHFFFAOYSA OADOLQVJFHCCSN 203.12018031510104 85.1008_151.5;87.0438_154.7;91.0541_138.6;99.0452_135.3;107.0496_386.7;117.0698_151.5;163.1136_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 10 17 1165 1165_CNP0205279 0.5872361401455939 0.680046686462723 InChI=1S/C20H24O4/c1-12(2)17-9-15(5-6-19(17)21)10-18-13(3)7-16(8-14(18)4)24-11-20(22)23/h5-9,12,21H,10-11H2,1-4H3,(H,22,23) 2167.0;1672.0;2067.0;696.0;708.0;1324.0;708.0;1324.0;1324.0 2 87.0438:[c]([c])O[C][C][O];91.0541:c([C])([c])[c]c([C])[c];99.0452:c([c])([c])O[C][C][O];107.0496:[c]1[c]c([c][c]c1[O])[C];117.0698:[c]1[c][c][c]c([C]([C])[C])[c]1;163.1136:[c]1[c]c([c]c([C]([C])[C])c1[O])[C][c];255.1256:[c]1[c]c([c]c([C][C])c1[O])[C]c2c([C])[c]c([c]c2[C])[O];259.0941:[c]([c][c][C]c1c([C])[c]c([c]c1[C])O[C]C(=O)[O])[c][O];275.1521:[C]([C])([C])[c][c][c][C]c1c([C])[c]c([c]c1[C])O[C]C(=O)[O] 328.167459248 CNP0068186 C20H24O4 87.0438:[C4H4O2+2H]+H+;91.0541:[C7H8-H]+;99.0452:[C5H5O2+H]+H+;107.0496:[C7H6O]+H+;117.0698:[C9H9]+;163.1136:[C11H13O+H]+H+;255.1256:[C17H18O2]+H+;259.0941:[C15H16O4-H]+;275.1521:[C17H21O3+H]+H+ UHFFFAOYSA QNAZTOHXCZPOSA 202.92273909483717 87.0438_154.7;91.0541_138.6;99.0452_135.3;107.0496_386.7;117.0698_151.5;163.1136_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 9 17 1165 1165_CNP0068186 0.6442195021390569 0.6791185849252168 InChI=1S/C20H24O4/c1-6-11(2)19(22)24-18-15-12(3)10-23-17(15)16(21)14-9-7-8-13(4)20(14,18)5/h6,9-10,13,18H,7-8H2,1-5H3 1756.0;908.0;1244.0;360.0;1492.0;2198.0;696.0;1508.0 2 85.1008:[C]([C])[C]([C])[C][C];87.0438:C([C])(=[C])C(=O)[O];91.0541:[C]1[C][C]=[C][C]([C])[C]1;99.0452:[C]([C])=C([C])C(=O)[O];107.0496:[C]([C])[C]([C])C(=[C])[C]=O;255.1256:[C]([C])=C([C])C(=O)O[C]1[c][c][C]C2=[C][C][C][C]([C])C21[C];259.0941:[C]1[C][C]=C2C(c3c([c][c]o3)[C](C2([C])[C]1[C])O[C]=O)=O;275.1521:[C]1[C][C]=[C]C([C])([C]1[C])[C](c2c([C])[c]o[c]2)OC([C][C])=O 328.167459248 CNP0210127 C20H24O4 85.1008:[C6H11+H]+H+;87.0438:[C4H4O2+2H]+H+;91.0541:[C7H9-2H]+;99.0452:[C5H7O2]+;107.0496:[C7H8O-H]+;255.1256:[C17H20O2-H]+;259.0941:[C15H14O4]+H+;275.1521:[C17H20O3+2H]+H+ UHFFFAOYSA ZGPJMFUBGMSEDV 202.6457979525628 85.1008_151.5;87.0438_154.7;91.0541_138.6;99.0452_135.3;107.0496_386.7;255.1256_138.6;259.0941_999.0;275.1521_135.3 8 17 1165 1165_CNP0210127 0.587725977476425 0.6779680627007748 InChI=1S/C20H24O4/c1-12-13(2)20(15-7-10-17(22-3)18(11-15)23-4)24-19(12)14-5-8-16(21)9-6-14/h5-13,19-21H,1-4H3 1224.0;1268.0;1224.0;708.0;1068.0;708.0;1584.0;1156.0;1324.0 2 87.0438:[c]([c]O[C])O[C];91.0541:[c]1[c]c([c][c][c]1)[C];99.0452:c([c])([c]O[C])O[C];107.0496:[c]1[c]c([c][c]c1[O])[C];117.0698:[c]1[c]c([c][c][c]1)[C][C][C];163.1136:[c]1[c]c([c][c]c1[O])[C][C]([C])[C][C];255.1256:[c][c]c([c])[C]1[C]([C])[C]([C])[C](c2[c][c][c]c([c]2)O[C])O1;259.0941:[c]1[c]c([c][c]c1[O])[C]O[C]c2[c][c]c(c([c]2)O[C])[O];275.1521:[c]1[c]c([c]c(c1O[C])O[C])[C]2[C]([C])[C]([C])[C](c([c])[c])O2 328.167459248 CNP0397828 C20H24O4 87.0438:[C4H6O2]+H+;91.0541:[C7H4+2H]+H+;99.0452:[C5H7O2]+;107.0496:[C7H6O]+H+;117.0698:[C9H8]+H+;163.1136:[C11H14O]+H+;255.1256:[C17H18O2]+H+;259.0941:[C15H13O4+H]+H+;275.1521:[C17H21O3+H]+H+ UHFFFAOYSA XCRBJSLPMIXFOO 202.3024875213516 87.0438_154.7;91.0541_138.6;99.0452_135.3;107.0496_386.7;117.0698_151.5;163.1136_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 9 17 1165 1165_CNP0397828 0.6528375668796055 0.6708413607279734 InChI=1S/C20H24O4/c1-13-5-4-7-20-17(3)11-19(24-20,15-6-8-22-10-15)23-12-18(13,20)16(21)9-14(17)2/h5-6,8,10,14H,4,7,9,11-12H2,1-3H3 1492.0;1504.0;1768.0;1492.0;1404.0;2032.0;796.0;1324.0 2 85.1008:[C]([C])([C])[C]([C])[C];91.0541:[C]=1[C][C][C][C]C1[C];99.0452:[C]([C])[C]([C][O])[C]=O;107.0496:[C]([C])=C([C])[C]C([C])=O;163.1136:[C]=1[C][C][C][C](C1[C])C([C][C][C])=O;255.1256:[C]=1[C][C]C23C([C])([C][C]([c][c])O2)[C]([C])[C]C([C]3C1[C])=O;259.0941:[c]1[c]c([c]o1)C23[C]C4([C])[C]([C])[C]C([C]([C]O2)[C]4O3)=O;275.1521:[C]=1[C][C]C23C4([C])[C]C([c])(O[C]C2(C1[C])C([C][C]4[C])=O)O3 328.16745924799994 CNP0216124 C20H24O4 85.1008:[C6H11+H]+H+;91.0541:[C7H8-H]+;99.0452:[C5H5O2+H]+H+;107.0496:[C7H8O-H]+;163.1136:[C11H14O]+H+;255.1256:[C17H20O2-H]+;259.0941:[C15H16O4-H]+;275.1521:[C17H21O3+H]+H+ UHFFFAOYSA HNNFHZJWACUQJP 200.17591310547476 85.1008_151.5;91.0541_138.6;99.0452_135.3;107.0496_386.7;163.1136_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 8 17 1165 1165_CNP0216124 0.5878327546440263 0.6699676014414391 InChI=1S/C20H24O4/c1-9-10-5-6-13-19(4)15-11(18(2,3)8-12(15)21)7-14(24-19)20(13,16(9)22)17(10)23/h10,13-14,17,23H,1,5-8H2,2-4H3 1539.0;1492.0;796.0;1404.0;1156.0;1144.0;696.0 2 91.0541:[C]1[C]C([C])([C])[C]=[C]1;99.0452:C(=[C])([C][C][O])[C]=O;107.0496:C1([C]C([C])([C])[C]=[C]1)=O;163.1136:C1([C]C([C])([C])[C]=C1[C]([C])[C][C])=O;255.1256:[C]1[C][C][C][C]2[C]1C3([C])C4=C([C][C]2O3)C([C])([C])[C]C4=O;259.0941:[C]1[C][C]2C(=[C])C(C3([C]1[C]4C(=[C][C][C]3O4)[C]=O)[C]2[O])=O;275.1521:[C]1[C][C][C]([C]2[C]1C3([C])C4=C([C][C]2O3)C([C])([C])[C]C4=O)[O] 328.167459248 CNP0279398 C20H24O4 91.0541:[C7H8-H]+;99.0452:[C5H5O2+H]+H+;107.0496:[C7H8O-H]+;163.1136:[C11H14O]+H+;255.1256:[C17H20O2-H]+;259.0941:[C15H13O4+H]+H+;275.1521:[C17H22O3]+H+ UHFFFAOYSA MJXXHOYVYOQSOU 199.91518743580733 91.0541_138.6;99.0452_135.3;107.0496_386.7;163.1136_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 7 17 1165 1165_CNP0279398 0.5907513007675879 0.6692886783051674 InChI=1S/C20H24O4/c1-19-8-3-9-20(2,18(22)23)16(19)7-5-12-10-15-13(4-6-14(12)19)11-17(21)24-15/h10-11,16H,3-9H2,1-2H3,(H,22,23) 1592.0;696.0;1492.0;796.0;1416.0;1856.0;1156.0;796.0;1392.0;1404.0 2 85.1008:[C]([C][C])[C]([C])[C];87.0438:[C]([C])([C])C(=O)[O];91.0541:[C]1[C][C]=[C][C]([C])[C]1;99.0452:[C]([C])[C]([C])C(=O)[O];107.0496:[C][C]C(=[C][C]=O)[C]=[C];117.0698:[C]1[C]C([C])=C([C])[C]([C])[C]1;163.1136:[C]([C])[C]1[C]([C])[C][C][C]C1([C])[C]=O;255.1256:[C]1[C]C2=[C]C(=O)OC2=[C]C=3[C][C][C]C([C])([C][C][C])C13;259.0941:[C]([C]C([C]=C1C([C])=[C]C(=O)O1)=[C][C])[C][C]([C])C(=O)[O];275.1521:[C]([C])C(=C([C])[C]=[C][O])C1([C])[C][C][C]C([C])([C]1[C])C(=O)[O] 328.167459248 CNP0263921 C20H24O4 85.1008:[C6H10+2H]+H+;87.0438:[C4H6O2]+H+;91.0541:[C7H8-H]+;99.0452:[C5H8O2-H]+;107.0496:[C7H6O]+H+;117.0698:[C9H11-2H]+;163.1136:[C11H16O-H]+;255.1256:[C17H20O2-H]+;259.0941:[C15H15O4]+;275.1521:[C17H23O3]+ UHFFFAOYSA BNJWIAKPZPKUQY 199.71259995881556 85.1008_151.5;87.0438_154.7;91.0541_138.6;99.0452_135.3;107.0496_386.7;117.0698_151.5;163.1136_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 10 17 1165 1165_CNP0263921 0.5935046648977245 0.6617484860403534 InChI=1S/C20H24O4/c1-11-12(2)20(14-6-8-16(22)18(10-14)24-4)19(11)13-5-7-15(21)17(9-13)23-3/h5-12,19-22H,1-4H3 896.0;1324.0;1224.0;808.0;2648.0;1256.0;1324.0;1156.0;1324.0 2 85.1008:[C]1([C])[C]([C])[C][C]1;87.0438:c([c])([c]O[C])[O];99.0452:c([c])(c([c])O[C])[O];107.0496:[c]1[c][c][c]c([c]1)O[C];117.0698:[C]1([C])[C]([C])[C]([c])[C]1[c][c];163.1136:[c]1[c]c([c][c]c1[O])[C][C]([C])[C][C];255.1256:[c][c]c([c])[C]1[C]([C])[C]([C])[C]1c2[c][c]c(c([c]2)O[C])[O];259.0941:[c]1[c]c([c]c(c1[O])[O])[C][C]c2[c][c]c(c([c]2)O[C])[O];275.1521:[c]1[c]c([c]c(c1[O])O[C])[C]2[C]([C])[C]([C])[C]2[c][c][c]O[C] 328.167459248 CNP0132092 C20H24O4 85.1008:[C6H10+2H]+H+;87.0438:[C4H5O2+H]+H+;99.0452:[C5H6O2]+H+;107.0496:[C7H5O+H]+H+;117.0698:[C9H11-2H]+;163.1136:[C11H12O+2H]+H+;255.1256:[C17H20O2-H]+;259.0941:[C15H13O4+H]+H+;275.1521:[C17H21O3+H]+H+ UHFFFAOYSA QDBUCXMBHJMGCN 197.4626419807296 85.1008_151.5;87.0438_154.7;99.0452_135.3;107.0496_386.7;117.0698_151.5;163.1136_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 9 17 1165 1165_CNP0132092 0.642066945023244 0.661722626080635 InChI=1S/C20H24O4/c1-20-9-8-15-14-5-3-13(24-11-19(22)23)10-12(14)2-4-16(15)17(20)6-7-18(20)21/h3,5,10,15-17H,2,4,6-9,11H2,1H3,(H,22,23) 1592.0;2167.0;1156.0;2067.0;1156.0;1920.0;796.0;708.0;1492.0;1492.0 2 85.1008:[C][C][C][C]([C])[C];87.0438:[c]([c])O[C][C][O];91.0541:[c]1[c][c][c]c([C])[c]1;99.0452:c([c])([c])O[C][C][O];107.0496:[c]1[c]c([c]c([C])[c]1)[O];117.0698:[C]1[C]c([c])c([c][c])[C][C]1;163.1136:[C]1[C][C]2[C]([C])[C][C][C]C2([C])C1=O;255.1256:[C]1[C]c2[c]c([c][c]c2[C]3[C][C][C]4[C]([C][C]C4=O)[C]13)[O];259.0941:[c]1[c]c([c]c([C])c1[C][C][C][C]([C])[C]=O)O[C]C(=O)[O];275.1521:[c]1[c]c([c]c([C])c1[C]([C][C])[C]([C])[C][C][C])O[C]C(=O)[O] 328.167459248 CNP0051107 C20H24O4 85.1008:[C6H10+2H]+H+;87.0438:[C4H4O2+2H]+H+;91.0541:[C7H5+H]+H+;99.0452:[C5H5O2+H]+H+;107.0496:[C7H5O+H]+H+;117.0698:[C9H9]+;163.1136:[C11H16O-H]+;255.1256:[C17H18O2]+H+;259.0941:[C15H16O4-H]+;275.1521:[C17H21O3+H]+H+ UHFFFAOYSA XSDCLHQDGODZPZ 197.45492549013647 85.1008_151.5;87.0438_154.7;91.0541_138.6;99.0452_135.3;107.0496_386.7;117.0698_151.5;163.1136_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 10 17 1165 1165_CNP0051107 0.6506507436942546 0.6615137349237867 InChI=1S/C20H24O4/c1-10(2)11-4-6-14-12(17(11)21)5-7-15-16-13(8-9-20(14,15)3)18(22)24-19(16)23/h4,6,10,15,19,21,23H,5,7-9H2,1-3H3 1604.0;1684.0;1616.0;1144.0;1056.0;696.0;1404.0;1144.0;1604.0 2 87.0438:[C]([C])=[C][C]([O])[O];91.0541:[c][c]c([C]([C])[C])[c];99.0452:C([C])(=[C][C][O])[C]=O;107.0496:[c]1[c][c]c(c([C])[c]1)[O];117.0698:[c]1[c]c([C]([C])[C])[c][c][c]1;163.1136:[c]1[c]c([C]([C])[C])c(c([C][C])[c]1)[O];255.1256:[c]1[c]c([C]([C])[C])c([c]c1C2([C])[C][C]C(=[C][C]2)[C]=O)[O];259.0941:[c]1[c][c]c([c]c1C2([C])[C][C]C3=C([C]2)[C]([O])OC3=O)[O];275.1521:[c]1[c]c([C]([C])[C])c([c]c1C2([C])[C][C][C]=C([C]2)[C]([O])[O])[O] 328.167459248 CNP0294501 C20H24O4 87.0438:[C4H4O2+2H]+H+;91.0541:[C7H8-H]+;99.0452:[C5H4O2+2H]+H+;107.0496:[C7H5O+H]+H+;117.0698:[C9H8]+H+;163.1136:[C11H14O]+H+;255.1256:[C17H18O2]+H+;259.0941:[C15H13O4+H]+H+;275.1521:[C17H20O3+2H]+H+ UHFFFAOYSA ZXERCQNLXVYOJO 197.39259334947 87.0438_154.7;91.0541_138.6;99.0452_135.3;107.0496_386.7;117.0698_151.5;163.1136_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 9 17 1165 1165_CNP0294501 0.6979844050575624 0.6589424813620793 InChI=1S/C20H24O4/c1-24-19-12-14-4-2-3-5-15(21)8-6-13-7-9-18(22)16(10-13)17(11-14)20(19)23/h7,9-12,15,21-23H,2-6,8H2,1H3 1256.0;1324.0;1256.0;2020.0;696.0;1256.0;1256.0;1156.0;1324.0 2 85.1008:[C]([C])[C][C][C][C];87.0438:c([c])([c][O])O[C];91.0541:[c]1[c]c([C])[c][c][c]1;99.0452:[c][c]c([c][O])O[C];107.0496:[c]1[c]c([C])[c][c]c1[O];163.1136:[C]([C])[C][C][C]c1[c][c]c([c][c]1)[O];255.1256:[C][C][C]c1[c]c(-c2[c]c([C])[c][c][c]2)c(c([c]1)O[C])[O];259.0941:[C]([C]c1[c][c]c(c([c]1)-c2[c][c][c]c(c2[O])[O])[O])[C][O];275.1521:[C]1[C][C]c2[c]c(-[c][c][c][C][C][C]([C]1)[O])c(c([c]2)O[C])[O] 328.16745924799994 CNP0135739 C20H24O4 85.1008:[C6H10+2H]+H+;87.0438:[C4H5O2+H]+H+;91.0541:[C7H4+2H]+H+;99.0452:[C5H5O2+H]+H+;107.0496:[C7H6O]+H+;163.1136:[C11H12O+2H]+H+;255.1256:[C17H16O2+2H]+H+;259.0941:[C15H13O4+H]+H+;275.1521:[C17H21O3+H]+H+ UHFFFAOYSA AVDQDLSGSIPLPN 196.6253433561453 85.1008_151.5;87.0438_154.7;91.0541_138.6;99.0452_135.3;107.0496_386.7;163.1136_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 9 17 1165 1165_CNP0135739 0.6486161939977778 0.6579029544798767 InChI=1S/C20H24O4/c1-10(2)11-4-5-14-17(18(11)22)16(21)8-15-13-9-24-19(23)12(13)6-7-20(14,15)3/h4-5,10,15-16,21-22H,6-9H2,1-3H3 1592.0;2020.0;1684.0;1668.0;2020.0;1156.0;1256.0;1044.0;1144.0;1768.0 2 85.1008:[C]([C])[C]([C])[C][C];87.0438:[C]([C])([c][c][O])[O];91.0541:[c][c]c([C]([C])[C])[c];99.0452:[C]([C][O])[C][C][C][O];107.0496:[C]([C])([C])[c]c([c][c])[O];117.0698:[c]1[c]c([C]([C])[C])[c][c][c]1;163.1136:[c]1[c]c([C]([C])[C])c(c([c]1)[C][C])[O];255.1256:[c]1[c]c([C][C])c(c2c1C3([C])[C][C][C]=[C][C]3[C][C]2[O])[O];259.0941:[c]1[c][c]c(c2c1[C]([C])[C]([C][C]2[O])C=3[C]OC([C]3)=O)[O];275.1521:[c]1[c]c([C]([C])[C])c(c(c1[C]([C])[C][C][C][C]=O)[C]([C])[O])[O] 328.167459248 CNP0307333 C20H24O4 85.1008:[C6H10+2H]+H+;87.0438:[C4H5O2+H]+H+;91.0541:[C7H8-H]+;99.0452:[C5H7O2]+;107.0496:[C7H8O-H]+;117.0698:[C9H7+H]+H+;163.1136:[C11H12O+2H]+H+;255.1256:[C17H19O2]+;259.0941:[C15H13O4+H]+H+;275.1521:[C17H21O3+H]+H+ UHFFFAOYSA KGCDYKSFCAAZLR 196.31515341404517 85.1008_151.5;87.0438_154.7;91.0541_138.6;99.0452_135.3;107.0496_386.7;117.0698_151.5;163.1136_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 10 17 1165 1165_CNP0307333 0.6780306896659436 0.6553513536074496 InChI=1S/C20H24O4/c1-13-4-5-17-19(2)7-3-8-20(17,18(22)24-12-19)15(13)10-16(21)14-6-9-23-11-14/h6,9,11,15,17H,1,3-5,7-8,10,12H2,2H3 1504.0;1492.0;1392.0;1244.0;1516.0;1044.0;1044.0;1324.0 2 85.1008:[C]([C][C])[C]([C])[C];87.0438:[C]([C])[C]O[C]=O;99.0452:[C]([C])([C])[C]O[C]=O;107.0496:[C][C]C(=[C])[C][C][C]=O;163.1136:[C]([C])[C]1C([C])([C][C][C][C]1[C]=O)[C];255.1256:[C]1[C]C(=[C])[C]([C]C(c2[c][c]o[c]2)=O)[C]3[C][C][C][C][C]13;259.0941:[C]1[C][C]C2([C][C]C(c3[c][c]o[c]3)=O)[C][C]1[C]OC2=O;275.1521:[C]1[C]C(=[C])[C]([C]C([c])=O)C23[C][C][C]C([C])([C]OC2=O)[C]13 328.16745924799994 CNP0242864 C20H24O4 85.1008:[C6H11+H]+H+;87.0438:[C4H5O2+H]+H+;99.0452:[C5H7O2]+;107.0496:[C7H9O-2H]+;163.1136:[C11H16O-H]+;255.1256:[C17H19O2]+;259.0941:[C15H15O4]+;275.1521:[C17H21O3+H]+H+ UHFFFAOYSA MMJRZYRMOZZOKA 195.55376769095176 85.1008_151.5;87.0438_154.7;99.0452_135.3;107.0496_386.7;163.1136_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 8 17 1165 1165_CNP0242864 0.6214393299241396 0.6522170055122389 InChI=1S/C20H24O4/c1-10-12-7-11-5-6-16-19(2,3)17(22)14(21)9-20(16,4)13(11)8-15(12)24-18(10)23/h7,9,13,15-16,21H,5-6,8H2,1-4H3 1756.0;1508.0;1492.0;960.0;1404.0;1856.0;1056.0;1332.0;1392.0;1072.0 2 85.1008:[C]([C])[C][C]([C])[C];87.0438:C([C][O])([C][C])=O;91.0541:[C][C][C]=[C][C]=[C][C];99.0452:C([C][O])([C]([C])[C])=O;107.0496:C([C])(=[C][C]=[C][C])[C]=O;117.0698:[C]1[C]C(=[C])[C]C([C])([C])[C]1;163.1136:[C]([C])[C]1C([C])([C])C([C]=[C][C]1[C])=O;255.1256:[C]1[C]C2=[C][C][C]([C][C]2C3([C])[C]=[C]C(C([C])([C])[C]13)=O)[O];259.0941:C1([C])=C2[C]=[C][C]([C][C]2OC1=O)C([C])([C]=C([C]=O)[O])[C];275.1521:[C]1[C]C2=[C][C][C]([C][C]2C3([C])[C]=C(C(C([C])([C])[C]13)=O)[O])[O] 328.167459248 CNP0115225 C20H24O4 85.1008:[C6H11+H]+H+;87.0438:[C4H4O2+2H]+H+;91.0541:[C7H8-H]+;99.0452:[C5H7O2]+;107.0496:[C7H6O]+H+;117.0698:[C9H11-2H]+;163.1136:[C11H14O]+H+;255.1256:[C17H19O2]+;259.0941:[C15H14O4]+H+;275.1521:[C17H21O3+H]+H+ UHFFFAOYSA HEWHSDALWFDVII 194.6184929320008 85.1008_151.5;87.0438_154.7;91.0541_138.6;99.0452_135.3;107.0496_386.7;117.0698_151.5;163.1136_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 10 17 1165 1165_CNP0115225 0.5882542904356421 0.6513909600969349 InChI=1S/C20H24O4/c1-11(2)8-16(21)23-9-14-10-24-20-18(14)13(4)17-12(3)6-5-7-15(17)19(20)22/h8,10,12,22H,5-7,9H2,1-4H3 908.0;2120.0;360.0;1584.0;2184.0;2284.0;696.0;2284.0 2 87.0438:[C]([C])=[C]C(=O)[O];91.0541:[C]([C])([C])c([c][C])[c];99.0452:C([C])([C])=[C]C(=O)[O];107.0496:[c]([C])c1c([C])[c]o[c]1;163.1136:[C]([C])c(c([C]([C])[C])c([C])[c])[c][O];197.078:C([C])([C])=[C]C(=O)O[C][c][c]o[c][c][O];259.0941:C([C])([C])=[C]C(=O)O[C]c1[c]oc2c1c([C])[c][c]c2[O];275.1521:[C]([C])[C]([C])[c]c([C])c([c][C]OC([C]=C([C])[C])=O)[c]o[c] 328.167459248 CNP0173334 C20H24O4 87.0438:[C4H4O2+2H]+H+;91.0541:[C7H9-2H]+;99.0452:[C5H7O2]+;107.0496:[C7H6O]+H+;163.1136:[C11H14O]+H+;197.078:[C10H11O4+H]+H+;259.0941:[C15H14O4]+H+;275.1521:[C17H21O3+H]+H+ UHFFFAOYSA YVAXLIKNGICRDR 194.37200485753917 87.0438_154.7;91.0541_138.6;99.0452_135.3;107.0496_386.7;163.1136_141.8;197.078_141.8;259.0941_999.0;275.1521_135.3 8 17 1165 1165_CNP0173334 0.6019953888989312 0.6501373854485382 InChI=1S/C20H24O4/c1-11-9-19-10-12(11)5-6-13(19)20-8-4-7-18(2,17(22)24-20)15(20)14(19)16(21)23-3/h6,12,14-15H,1,4-5,7-10H2,2-3H3 1492.0;1492.0;1392.0;796.0;1144.0;696.0;1392.0;1404.0 2 87.0438:[C][C]C(=O)O[C];91.0541:[C]=1[C][C][C][C]([C])[C]1;99.0452:C([C][C][C])(=O)O[C];117.0698:[C]=1[C][C]2[C][C]([C]C2=[C])[C]1;197.078:[C]1[C][C][C]2[C]([C]C(=O)O[C])[C]1C(=O)O2;255.1256:[C]=1[C][C]2[C]C3([C]C2=[C])C1C45[C][C][C][C]([C]4[C]3)C(=O)O5;259.0941:C1(=[C])[C]C2([C][C]1[C])C(=[C])[C]([C][C]2C(=O)O[C])O[C]=O;275.1521:[C]=1[C][C][C]C2([C])C1C3([C][C][C][C]([C])[C]3[C]2C(=O)O[C])[O] 328.167459248 CNP0332642 C20H24O4 87.0438:[C4H5O2+H]+H+;91.0541:[C7H8-H]+;99.0452:[C5H6O2]+H+;117.0698:[C9H10-H]+;197.078:[C10H11O4+H]+H+;255.1256:[C17H18O2]+H+;259.0941:[C15H15O4]+;275.1521:[C17H22O3]+H+ UHFFFAOYSA HQSDLFRIZKDOEE 193.9979440667489 87.0438_154.7;91.0541_138.6;99.0452_135.3;117.0698_151.5;197.078_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 8 17 1165 1165_CNP0332642 0.5885171042319707 0.6499179121966138 InChI=1S/C20H24O4/c1-12-4-5-15-16(8-14-9-20(15,3)18(22)24-14)19(12,2)10-17(21)13-6-7-23-11-13/h6-7,11-12,14H,4-5,8-10H2,1-3H3 1144.0;1492.0;1504.0;696.0;1504.0;1044.0;1504.0;1144.0;1324.0 2 85.1008:[C]([C])([C])[C]([C])[C];87.0438:[C]([C])([C])O[C]=O;91.0541:[C]1[C][C]=[C][C]([C])[C]1;99.0452:[C]1[C][C]([C])C(=O)O1;107.0496:[C]1([C][C]=[C][C]([C])[C]1)[O];163.1136:[C]1[C][C]([C])C([C])([C][C]=O)C([C])=[C]1;255.1256:[c]1[c]c([c]o1)C([C]C([C])([C][C])C=2[C][C][C][C]([C])[C]2)=O;259.0941:[c]1[c]c([c]o1)C([C][C]C=2[C][C]3[C]C([C])([C]2)C(=O)O3)=O;275.1521:[C]1[C][C]([C])C([C])([C]C([c])=O)C=2[C][C]3[C]C([C])(C12)C(=O)O3 328.167459248 CNP0324734 C20H24O4 85.1008:[C6H11+H]+H+;87.0438:[C4H5O2+H]+H+;91.0541:[C7H8-H]+;99.0452:[C5H6O2]+H+;107.0496:[C7H8O-H]+;163.1136:[C11H15O]+;255.1256:[C17H20O2-H]+;259.0941:[C15H13O4+H]+H+;275.1521:[C17H21O3+H]+H+ UHFFFAOYSA VFBKPZBZQXAVHP 193.9324542785842 85.1008_151.5;87.0438_154.7;91.0541_138.6;99.0452_135.3;107.0496_386.7;163.1136_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 9 17 1165 1165_CNP0324734 0.6028078136156858 0.6490794951253273 InChI=1S/C20H24O4/c1-9(2)13-8-14(11(5)7-15(13)21)17-12(6)18(22)20(24)16(10(3)4)19(17)23/h7-10,21,24H,1-6H3 1684.0;1144.0;696.0;1784.0;1060.0;1320.0;1308.0;1060.0 2 91.0541:[C]([C])([C])c([c])[c][c];99.0452:[C]([C])[C]=C([C]=O)[O];107.0496:c1([C])[c]c([c][c][c]1)[O];117.0698:[C]([C])([C])c([c])[c][c][c][C];163.1136:[C]([C])([C])c1[c]c(c([C])[c]c1[O])[C];255.1256:[C]([C])([C])c1[c]c(c([C])[c][c]1)[C]C(C([C]([C])[C])=[C][O])=O;259.0941:[C]([C])c1[c]c(c([C])[c]c1[O])C(=C([C])C([C][O])=O)[C]=O;275.1521:[C]([C])([C])c1[c]c(c([C])[c]c1[O])[C]C(C([C]([C])[C])=[C][O])=O 328.167459248 CNP0318668 C20H24O4 91.0541:[C7H8-H]+;99.0452:[C5H5O2+H]+H+;107.0496:[C7H6O]+H+;117.0698:[C9H11-2H]+;163.1136:[C11H13O+H]+H+;255.1256:[C17H18O2]+H+;259.0941:[C15H14O4]+H+;275.1521:[C17H21O3+H]+H+ UHFFFAOYSA LCYBFRVRIDYNSS 193.68227456005008 91.0541_138.6;99.0452_135.3;107.0496_386.7;117.0698_151.5;163.1136_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 8 17 1165 1165_CNP0318668 0.620158775112892 0.6475540253801513 InChI=1S/C20H24O4/c1-4-6-13-16(22)12-7-8-14-19(2,11-21)9-5-10-20(14,3)15(12)18(24)17(13)23/h4,7-8,14,21,23H,1,5-6,9-11H2,2-3H3 1256.0;1392.0;1508.0;2184.0;1492.0;1256.0;1044.0;1144.0 2 85.1008:[C]([C][C])[C]([C])[C];91.0541:[C]1=[C][C]=[C][C]([C])[C]1;99.0452:[C]([C])C([C]=O)=[C][O];107.0496:[C](=[C])[C][C]C([C][C])=O;163.1136:[C]1[C][C]C([C])([C]C1([C])[C][O])[C]=[C];255.1256:[C](=[C])[C]C=1C(C=2[C]=[C][C]C([C])([C][C][C])C2C([C]1)=O)=O;259.0941:[C]1=[C]C2=C(C(C(=C([C])C2=O)[O])=O)[C]([C])[C]1[C]([C])[C][O];275.1521:[C]1=[C][C]=C(C(C(=[C][C])[O])=O)C2([C])[C][C][C]C([C])([C][O])[C]12 328.167459248 CNP0140840 C20H24O4 85.1008:[C6H10+2H]+H+;91.0541:[C7H6]+H+;99.0452:[C5H4O2+2H]+H+;107.0496:[C7H6O]+H+;163.1136:[C11H16O-H]+;255.1256:[C17H16O2+2H]+H+;259.0941:[C15H15O4]+;275.1521:[C17H21O3+H]+H+ UHFFFAOYSA JFLWGFZRWPOVRQ 193.2270815486591 85.1008_151.5;91.0541_138.6;99.0452_135.3;107.0496_386.7;163.1136_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 8 17 1165 1165_CNP0140840 0.5723403683971781 0.6456630528113061 InChI=1S/C20H24O4/c1-23-20-13-15(8-12-18(20)22)19-4-2-3-17(24-19)11-7-14-5-9-16(21)10-6-14/h5-6,8-10,12-13,17,19,21-22H,2-4,7,11H2,1H3 1156.0;1324.0;808.0;1224.0;348.0;1068.0;708.0;1324.0;2020.0;1324.0 2 85.1008:[C]([C][C])[C][C][C];87.0438:c([c])([c]O[C])[O];91.0541:[c]1[c]c([c][c][c]1)[C];99.0452:c([c])(c([c])O[C])[O];107.0496:[c]1[c]c([c][c]c1[O])[C];117.0698:[c]1[c]c([c][c][c]1)[C][C][C];163.1136:[C]([C])[C][C][C]c1[c][c]c([c][c]1)[O];255.1256:[C]1[C][C][C](c([c][c])[c])O[C]1[C][C]c2[c][c]c([c][c]2)[O];259.0941:[c]([c][c][C][C][C]O[C]c1[c][c]c(c([c]1)O[C])[O])[c][O];275.1521:[C]1[C][C][C](c2[c][c]c(c([c]2)O[C])[O])O[C]1[C][C]c([c])[c] 328.167459248 CNP0294087 C20H24O4 85.1008:[C6H11+H]+H+;87.0438:[C4H5O2+H]+H+;91.0541:[C7H5+H]+H+;99.0452:[C5H6O2]+H+;107.0496:[C7H7O]+;117.0698:[C9H8]+H+;163.1136:[C11H14O]+H+;255.1256:[C17H20O2-H]+;259.0941:[C15H16O4-H]+;275.1521:[C17H21O3+H]+H+ UHFFFAOYSA RSZMYPMRMWJYPR 192.662824210359 85.1008_151.5;87.0438_154.7;91.0541_138.6;99.0452_135.3;107.0496_386.7;117.0698_151.5;163.1136_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 10 17 1165 1165_CNP0294087 0.7763736059201272 0.6448399089057271 InChI=1S/C20H24O4/c1-7-20(6)11-16-15(10-17(20)12(2)3)18(23-13(4)21)8-9-19(16)24-14(5)22/h7-9,17H,1-2,10-11H2,3-6H3 1244.0;1324.0;1772.0;708.0;796.0;1784.0 2 91.0541:[C](=[C])[C]([C])[C][C]=[C];99.0452:[c]([c])[c]OC([C])=O;117.0698:[C](=[C])C1([C])[C][c][c][C][C]1;255.1256:[C](=[C])C1([C])[C]c2c([C][C]1[C]=[C])[c][c][c]c2OC([C])=O;259.0941:[C](=[C])[C]([C])[C]c1[c]c([c][c]c1OC([C])=O)OC([C])=O;275.1521:[C](=[C])C1([C])[C]c(c([C][C]1C(=[C])[C])[c][O])c([c])OC([C])=O 328.167459248 CNP0215155 C20H24O4 91.0541:[C7H9-2H]+;99.0452:[C5H5O2+H]+H+;117.0698:[C9H11-2H]+;255.1256:[C17H18O2]+H+;259.0941:[C15H16O4-H]+;275.1521:[C17H20O3+2H]+H+ UHFFFAOYSA SRGHBWCDQWJMPC 192.4172019327796 91.0541_138.6;99.0452_135.3;117.0698_151.5;255.1256_138.6;259.0941_999.0;275.1521_135.3 6 17 1165 1165_CNP0215155 0.6237009752390642 0.6446598742655454 InChI=1S/C20H24O4/c1-12-13-5-6-17-19(2,8-4-9-20(17,22)18(21)23-3)15(13)11-16-14(12)7-10-24-16/h7,10-11,17,22H,4-6,8-9H2,1-3H3 1592.0;1256.0;2020.0;1056.0;1224.0;2120.0;1572.0;696.0;1392.0;2184.0 2 85.1008:[C]([C][C])[C]([C])[C];87.0438:[C]([C])[C]([C]=O)[O];91.0541:[C]1[C][c][c][C]([C])[C]1;99.0452:[C]([C])[C]C(=O)O[C];107.0496:[c]1[c]c([c][C])c([c])o1;117.0698:[C]1[C]c([c][C])[c][C]([C])[C]1;163.1136:[C]1[C][c][c]C2([C])[C][C][C][C]([C]12)[O];255.1256:[C]1[C]c2[c]c3[c][c]oc3[c]c2C4([C])[C][C][C][C]([C]14)[O];259.0941:[c]1[c]c2c([C])[c]c([c]c2o1)[C]([C])[C][C](C(=O)O[C])[O];275.1521:[C]1[C][C]C([C]([C])C1([C])[c]c([C])c([C])[c][c])(C(=O)O[C])[O] 328.167459248 CNP0215643 C20H24O4 85.1008:[C6H10+2H]+H+;87.0438:[C4H4O2+2H]+H+;91.0541:[C7H8-H]+;99.0452:[C5H6O2]+H+;107.0496:[C7H6O]+H+;117.0698:[C9H11-2H]+;163.1136:[C11H15O]+;255.1256:[C17H18O2]+H+;259.0941:[C15H14O4]+H+;275.1521:[C17H22O3]+H+ UHFFFAOYSA OUXSWZRXEDQYNX 192.3634804412337 85.1008_151.5;87.0438_154.7;91.0541_138.6;99.0452_135.3;107.0496_386.7;117.0698_151.5;163.1136_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 10 17 1165 1165_CNP0215643 0.6523100975230887 0.6436944135996827 InChI=1S/C20H24O4/c1-19-9-3-10-20(2,18(22)23)15(19)7-5-13-14(19)6-4-12-8-11-24-17(12)16(13)21/h8,11,15H,3-7,9-10H2,1-2H3,(H,22,23) 1592.0;696.0;1492.0;796.0;1439.0;1156.0;796.0;1392.0;1592.0 2 85.1008:[C]([C][C])[C]([C])[C];87.0438:[C]([C])([C])C(=O)[O];91.0541:[C]1[C][C]=[C][C]([C])[C]1;99.0452:[C]([C])[C]([C])C(=O)[O];107.0496:[C][C]c1[c][c]oc1[C];163.1136:[C]([C])[C]1[C]([C])[C][C][C]C1([C])[C]=O;255.1256:[C]1[C]c2[c][c]oc2C(C=3[C][C][C]C([C])([C][C][C])C13)=O;259.0941:[C]([C]C(=[C][C])C(c1c([C])[c][c]o1)=O)[C][C]([C])C(=O)[O];275.1521:[C]([C]c1[c][c]o[c]1)C(=[C])C2([C])[C][C][C]C([C])([C]2)C(=O)[O] 328.167459248 CNP0210299 C20H24O4 85.1008:[C6H10+2H]+H+;87.0438:[C4H6O2]+H+;91.0541:[C7H8-H]+;99.0452:[C5H8O2-H]+;107.0496:[C7H6O]+H+;163.1136:[C11H16O-H]+;255.1256:[C17H20O2-H]+;259.0941:[C15H15O4]+;275.1521:[C17H20O3+2H]+H+ UHFFFAOYSA LNCVWXIEKBWIDP 192.07539151042184 85.1008_151.5;87.0438_154.7;91.0541_138.6;99.0452_135.3;107.0496_386.7;163.1136_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 9 17 1165 1165_CNP0210299 0.5723614262881309 0.6434765412011475 InChI=1S/C20H24O4/c1-13-4-5-17-19(2)7-3-8-20(17,12-24-18(19)22)15(13)10-16(21)14-6-9-23-11-14/h6,9,11,15,17H,1,3-5,7-8,10,12H2,2H3 1492.0;1392.0;1244.0;1504.0;1044.0;1044.0;1324.0 2 87.0438:[C]([C])C(=O)O[C];99.0452:[C]([C])([C])C(=O)O[C];107.0496:[C][C]C(=[C])[C][C][C]=O;163.1136:[C]([C][C]=[C])[C]C([C])([C][C][C])[C]=O;255.1256:[C]1[C]C(=[C])[C]([C]C(c2[c][c]o[c]2)=O)[C]3[C][C][C][C][C]13;259.0941:[C]1[C][C]C2([C]OC([C]1[C]2)=O)[C][C]C(c3[c][c]o[c]3)=O;275.1521:[C]1[C]C(=[C])[C]([C]C([c])=O)C23[C][C][C]C([C])([C]12)C(=O)O[C]3 328.16745924799994 CNP0268985 C20H24O4 87.0438:[C4H5O2+H]+H+;99.0452:[C5H7O2]+;107.0496:[C7H9O-2H]+;163.1136:[C11H16O-H]+;255.1256:[C17H19O2]+;259.0941:[C15H15O4]+;275.1521:[C17H21O3+H]+H+ UHFFFAOYSA NELUXAHWLQZBLF 192.01037940939403 87.0438_154.7;99.0452_135.3;107.0496_386.7;163.1136_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 7 17 1165 1165_CNP0268985 0.619103522088967 0.642662519352219 InChI=1S/C20H24O4/c1-5-6-12-16(22)11-7-8-13-19(2,3)14(21)9-10-20(13,4)15(11)18(24)17(12)23/h5,7-8,13-14,21,23H,1,6,9-10H2,2-4H3 1256.0;1392.0;1508.0;2184.0;1492.0;1408.0;1044.0;1144.0 2 85.1008:[C][C][C][C]([C])[C];91.0541:[C]1=[C][C]=[C][C]([C])[C]1;99.0452:[C]([C])C([C]=O)=[C][O];107.0496:[C](=[C])[C][C]C([C][C])=O;163.1136:[C]1[C][C](C([C])([C])[C]C1([C])[C]=[C])[O];255.1256:[C](=[C])[C][C]C(C=1[C]=[C][C]2[C]([C])[C]([C][C]C2([C])[C]1)[O])=O;259.0941:[C]1=[C]C2=C(C(C(=C([C])C2=O)[O])=O)C([C])([C][C][C][O])[C]1;275.1521:[C]1=[C][C]=C(C(C(=[C][C])[O])=O)C2([C])[C][C][C](C([C])([C])[C]12)[O] 328.167459248 CNP0322232 C20H24O4 85.1008:[C6H10+2H]+H+;91.0541:[C7H6]+H+;99.0452:[C5H4O2+2H]+H+;107.0496:[C7H6O]+H+;163.1136:[C11H16O-H]+;255.1256:[C17H20O2-H]+;259.0941:[C15H15O4]+;275.1521:[C17H21O3+H]+H+ UHFFFAOYSA GOTYHBZLZAJUOE 191.7674791107001 85.1008_151.5;91.0541_138.6;99.0452_135.3;107.0496_386.7;163.1136_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 8 17 1165 1165_CNP0322232 0.5707233494404311 0.6422725052893903 InChI=1S/C20H24O4/c1-6-12-19(3,4)17(22)11-8-7-10-13-15(11)20(12,5)14(9(2)21)16(13)24-18(10)23/h6-7,11-16H,1,8H2,2-5H3 1504.0;1404.0;1392.0;1392.0;1244.0;1044.0;1144.0 2 87.0438:C([C])([C][C][O])=O;99.0452:C([C])([C][C]([C])[O])=O;107.0496:[C]1[C]=[C][C][C][C]1[C]=O;163.1136:[C](=[C])[C]1C([C])([C])C([C][C][C]1[C])=O;255.1256:[C](=[C])[C]([C]([C])[C])C1([C])[C][C]2[C]3C(=[C][C][C][C]31)C(=O)O2;259.0941:[C]1[C]=C2[C]3[C]([C]1[C]=O)C([C])([C])[C](C([C])=O)[C]3OC2=O;275.1521:[C]1[C]=C2[C]3[C]([C]1)C([C])([C][C]([C])[C])[C](C([C])=O)[C]3OC2=O 328.16745924799994 CNP0103886 C20H24O4 87.0438:[C4H5O2+H]+H+;99.0452:[C5H6O2]+H+;107.0496:[C7H6O]+H+;163.1136:[C11H15O]+;255.1256:[C17H21O2-2H]+;259.0941:[C15H15O4]+;275.1521:[C17H21O3+H]+H+ UHFFFAOYSA XBHFSRRXPYMPED 191.65110074508172 87.0438_154.7;99.0452_135.3;107.0496_386.7;163.1136_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 7 17 1165 1165_CNP0103886 0.5939657228850664 0.6409187112019411 InChI=1S/C20H24O4/c1-11(2)15-16(21)12-5-6-14-19(3)7-4-8-20(14,24-10-19)9-13(12)17(22)18(15)23/h5-6,11,14,23H,4,7-10H2,1-3H3 1768.0;1144.0;1244.0;796.0;1408.0;1044.0;1392.0 2 85.1008:[C]([C][C])[C]([C])[C];99.0452:[C]([C])C([C]=O)=[C][O];107.0496:[C]1[C][C][C]2[C][C]1[C]O2;163.1136:[C](=[C])[C]1C2([C])[C][C][C]C1([C])O[C]2;255.1256:[C]1=[C]C(=[C][C]C23[C][C][C]C([C])([C]O2)[C]13)C([C][C][C])=O;259.0941:[C]1[C][C]C2([C]C3=[C]C([C]=C(C3=O)[O])=O)[C]C1([C])[C]O2;275.1521:[C]1[C][C]C2([C]C(=[C])C(C(=[C][C]([C])[C])[O])=O)[C]C1([C])[C]O2 328.167459248 CNP0235489 C20H24O4 85.1008:[C6H11+H]+H+;99.0452:[C5H5O2+H]+H+;107.0496:[C7H9O-2H]+;163.1136:[C11H16O-H]+;255.1256:[C17H20O2-H]+;259.0941:[C15H15O4]+;275.1521:[C17H22O3]+H+ UHFFFAOYSA DIBRAIUMKYKKOZ 191.2471349441093 85.1008_151.5;99.0452_135.3;107.0496_386.7;163.1136_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 7 17 1165 1165_CNP0235489 0.5787234661329235 0.6403083207075146 InChI=1S/C20H24O4/c1-13-10-16(21)11-20(2,3)17(13)6-4-14-5-7-18(24-19(14)22)15-8-9-23-12-15/h5,8-10,12,17-18H,4,6-7,11H2,1-3H3 1144.0;1508.0;896.0;972.0;1308.0;1868.0;1144.0;1060.0 2 85.1008:[C]([C])C([C])([C])[C];87.0438:[C]([C])[C]O[C]=O;99.0452:[C]1[C]=[C]C(=O)O[C]1;107.0496:[C]([C])[C]c1[c][c]o[c]1;163.1136:[C]([C][C])[C]1[C]=[C]C([C]C1([C])[C])=O;255.1256:[C]([C][C]=[C][C][C]c1[c][c]o[c]1)[C]C([C])([C])[C]C([C])=O;259.0941:[C]([C]C1=[C][C][C](c2[c][c]o[c]2)OC1=O)[C][C]=[C][C]=O;275.1521:[C]([C]C1=[C][C][C](c2[c][c]o[c]2)OC1=O)[C]([C][C])[C]([C])[C] 328.167459248 CNP0280878 C20H24O4 85.1008:[C6H11+H]+H+;87.0438:[C4H4O2+2H]+H+;99.0452:[C5H4O2+2H]+H+;107.0496:[C7H7O]+;163.1136:[C11H14O]+H+;255.1256:[C17H21O2-2H]+;259.0941:[C15H13O4+H]+H+;275.1521:[C17H21O3+H]+H+ UHFFFAOYSA JVCOVRPXVQTCSZ 191.06499728575125 85.1008_151.5;87.0438_154.7;99.0452_135.3;107.0496_386.7;163.1136_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 8 17 1165 1165_CNP0280878 0.5885365493710171 0.6394443161535905 InChI=1S/C20H24O4/c1-15(9-19-10-17(3)12-23-19)5-4-6-16(2)11-20(21)24-14-18-7-8-22-13-18/h5,7-8,10-13H,4,6,9,14H2,1-3H3 896.0;908.0;1903.0;460.0;960.0;2034.0;348.0;2167.0;1803.0;1324.0 2 85.1008:[C]([C][C])=C([C])[C];87.0438:[C]([C])=[C]C(=O)[O];91.0541:[C]([C])=C([C])[C][c][c];99.0452:[c]1[c]c([c]o1)[C][O];107.0496:[C][C]c1[c]c([C])[c]o1;117.0698:C([C])(=[C])[C][c][c]c([C])[c];163.1136:[C]([C][C])=C([C])[C]c1[c]c([C])[c]o1;255.1256:[C]([C][C]C([C])=[C][C]O[C][c])=C([C])[C]c1[c]c([C])[c]o1;259.0941:[C]([C][C]C([C])=[C]C(=O)O[C]c1[c][c]o[c]1)=[C][C][c]o;275.1521:[C]([C][C]C([C])=[C]C(=O)O[C][c])=C([C])[C]c1[c]c([C])[c]o1 328.167459248 CNP0283048 C20H24O4 85.1008:[C6H10+2H]+H+;87.0438:[C4H4O2+2H]+H+;91.0541:[C7H9-2H]+;99.0452:[C5H5O2+H]+H+;107.0496:[C7H7O]+;117.0698:[C9H11-2H]+;163.1136:[C11H15O]+;255.1256:[C17H21O2-2H]+;259.0941:[C15H16O4-H]+;275.1521:[C17H21O3+H]+H+ UHFFFAOYSA WMZXPVNHOWYKDN 190.8071823825059 85.1008_151.5;87.0438_154.7;91.0541_138.6;99.0452_135.3;107.0496_386.7;117.0698_151.5;163.1136_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 10 17 1165 1165_CNP0283048 0.568161198660678 0.6383106461063355 InChI=1S/C20H24O4/c1-12-4-5-16-19(2)7-3-8-20(16)14(12)10-15(13-6-9-22-11-13)23-18(20)24-17(19)21/h6,9,11,14-16,18H,1,3-5,7-8,10H2,2H3 1504.0;1492.0;1404.0;1404.0;1504.0;1504.0;1044.0;1324.0 2 87.0438:[C]([C])([C])C(=O)[O];91.0541:[C]1[C]C(=[C])[C][C][C]1;99.0452:[C]([C])[C]([C])C(=O)[O];107.0496:[c]1[c]c([c]o1)[C][C][C];163.1136:[C][C]C(=[C])[C][C][C]c1[c][c]o[c]1;255.1256:[C]1[C]C(=[C])[C]2[C][C](c3[c][c]o[c]3)O[C]C2([C])[C]1[C][C];259.0941:[C]1[C][C]C23[C][C][C](c4[c][c]o[c]4)O[C]2OC([C]1[C]3)=O;275.1521:[C]1[C]C(=[C])[C]2[C][C]([c])O[C]3C42[C][C][C]C([C])([C]14)C(=O)O3 328.167459248 CNP0079685 C20H24O4 87.0438:[C4H5O2+H]+H+;91.0541:[C7H8-H]+;99.0452:[C5H7O2]+;107.0496:[C7H7O]+;163.1136:[C11H13O+H]+H+;255.1256:[C17H20O2-H]+;259.0941:[C15H15O4]+;275.1521:[C17H21O3+H]+H+ UHFFFAOYSA SWGMICKEWPSAMT 190.46890056186305 87.0438_154.7;91.0541_138.6;99.0452_135.3;107.0496_386.7;163.1136_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 8 17 1165 1165_CNP0079685 0.5920045626558719 0.6350983902889292 InChI=1S/C20H24O4/c1-4-5-14-9-16(20(21)19(11-14)22-3)13(2)8-15-6-7-17-18(10-15)24-12-23-17/h6-7,9-11,13,21H,4-5,8,12H2,1-3H3 1324.0;1168.0;1672.0;1168.0;1068.0;808.0;1168.0;1324.0;2144.0 2 87.0438:c([c])([c][O])O[C];91.0541:[c]1[c]c([C])[c][c][c]1;99.0452:[c][c]c([c][O])O[C];107.0496:[c]1[c]c([C])[c][c]c1[O];117.0698:[c]1[c]c([C][C][C])[c][c][c]1;163.1136:[C]([C])[C]c1[c]c([C][C])c([c][c]1)[O];255.1256:[c]1[c]c([C][C]([C])c2[c]c([C])[c]c(c2[O])O[C])[c][c][c]1;259.0941:[c]1[c]c([C][C]([C])c([c])c([c]O[C])[O])[c]c2c1O[C]O2;275.1521:[C]([C])[C]c1[c]c([C]([C])[C][c][c][c][c][O])c(c([c]1)O[C])[O] 328.167459248 CNP0083485 C20H24O4 87.0438:[C4H5O2+H]+H+;91.0541:[C7H5+H]+H+;99.0452:[C5H5O2+H]+H+;107.0496:[C7H5O+H]+H+;117.0698:[C9H9]+;163.1136:[C11H13O+H]+H+;255.1256:[C17H17O2+H]+H+;259.0941:[C15H16O4-H]+;275.1521:[C17H20O3+2H]+H+ UHFFFAOYSA CCDWCXQYAILFKD 189.51037850430848 87.0438_154.7;91.0541_138.6;99.0452_135.3;107.0496_386.7;117.0698_151.5;163.1136_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 9 17 1165 1165_CNP0083485 0.6421521008636901 0.6345637372229661 InChI=1S/C20H24O4/c1-16(2)14-22-20(21)10-8-6-4-3-5-7-9-17-11-12-18-19(13-17)24-15-23-18/h4,6-13,16H,3,5,14-15H2,1-2H3 696.0;1160.0;908.0;808.0;1168.0;1291.0;2044.0;1180.0;2144.0 2 87.0438:[C]([C])[C]O[C]=O;91.0541:[C]([C][C][C])=[C][C]=[C];99.0452:[C](=[C])[C]=[C]C(=O)[O];107.0496:[C]([C][C])=[C][C]=[C][C]=O;117.0698:[C]([C])=[C]c1[c][c][c][c][c]1;163.1136:[C]([C][C])=[C][C]=[C][C]O[C][C]([C])[C];255.1256:[C]([C][C][C]=[C][c][c][c][c])=[C][C]=[C]C(=O)O[C][C]([C])[C];259.0941:[C]([C][C][C]=[C]c1[c][c]c(c([c]1)[O])[O])=[C][C]=[C]C(=O)[O];275.1521:[C]([C][C][C]=[C][c][c][c][c][O])=[C][C]=[C]C(=O)O[C][C]([C])[C] 328.16745924799994 CNP0200746 C20H24O4 87.0438:[C4H6O2]+H+;91.0541:[C7H9-2H]+;99.0452:[C5H4O2+2H]+H+;107.0496:[C7H8O-H]+;117.0698:[C9H7+H]+H+;163.1136:[C11H17O-2H]+;255.1256:[C17H20O2-H]+;259.0941:[C15H13O4+H]+H+;275.1521:[C17H20O3+2H]+H+ UHFFFAOYSA UGIIJGKKURXGFX 189.35084053909168 87.0438_154.7;91.0541_138.6;99.0452_135.3;107.0496_386.7;117.0698_151.5;163.1136_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 9 17 1165 1165_CNP0200746 0.5809680292791831 0.6341672754872986 InChI=1S/C20H24O4/c1-9-15-13(24-18(9)23)6-11-16(17(15)22)12(21)7-14-19(11,2)5-4-10-8-20(10,14)3/h10,12-14,21H,4-8H2,1-3H3 1604.0;1492.0;1332.0;796.0;1072.0 2 99.0452:[C]([C])=C([C][O])[C]=O;107.0496:[C]1([C][C][C]([C])[C]=[C]1)[O];255.1256:[C]1[C][C]2[C]C2([C])[C]3[C][C]C4=C([C][C]([C]C4=O)[O])C13[C];259.0941:C1([C])=C2[C]([C]C3=C([C]([C][C]C3([C])[C])[O])C2=O)OC1=O;275.1521:[C]1[C][C]2[C]C2([C])[C]3[C][C](C4=C([C][C]([C]C4=O)[O])C13[C])[O] 328.16745924799994 CNP0274293 C20H24O4 99.0452:[C5H4O2+2H]+H+;107.0496:[C7H8O-H]+;255.1256:[C17H18O2]+H+;259.0941:[C15H16O4-H]+;275.1521:[C17H21O3+H]+H+ UHFFFAOYSA USFPRMRLELMJPI 189.23253821816365 99.0452_135.3;107.0496_386.7;255.1256_138.6;259.0941_999.0;275.1521_135.3 5 17 1165 1165_CNP0274293 0.58301721180674 0.633488866829179 InChI=1S/C20H24O4/c1-4-6-11-15(21)12-9-13-18-19(2,10-24-13)7-5-8-20(18,3)14(12)17(23)16(11)22/h4,9,13,18,21,23H,1,5-8,10H2,2-3H3 1768.0;1508.0;1392.0;1504.0;1408.0;1044.0;1144.0 2 85.1008:[C]([C][C])[C]([C])[C];99.0452:[C]([C])C(=[C][O])[C]=O;107.0496:[C](=[C])[C][C]=C([C]=[C])[O];163.1136:[C]1[C][C]C([C])([C]=[C][O])[C]C1([C])[C];255.1256:[C](=[C])[C][C]=C(C1=[C][C]2[C]3[C]([C][C][C]C3([C])[C]1)[C]O2)[O];259.0941:C1([C])=C(C2=[C][C]3[C]([C]([C])[C]O3)[C]([C])C2=C(C1=O)[O])[O];275.1521:[C]1[C][C]C2([C])C(C(=[C][C]3[C]2C1([C])[C]O3)C(=[C][C])[O])=[C][O] 328.167459248 CNP0160824 C20H24O4 85.1008:[C6H11+H]+H+;99.0452:[C5H4O2+2H]+H+;107.0496:[C7H7O]+;163.1136:[C11H16O-H]+;255.1256:[C17H20O2-H]+;259.0941:[C15H15O4]+;275.1521:[C17H21O3+H]+H+ UHFFFAOYSA DJHOHGOWJKNPBH 189.0301042590375 85.1008_151.5;99.0452_135.3;107.0496_386.7;163.1136_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 7 17 1165 1165_CNP0160824 0.5713340261450885 0.6275943618490422 InChI=1S/C20H24O4/c1-13-3-6-19-12-24-18(22)20(13,7-4-15-5-8-23-11-15)17(19)10-16(21)9-14(19)2/h5,8-9,11,13,17H,3-4,6-7,10,12H2,1-2H3 1392.0;1392.0;1392.0;1044.0;1144.0;1060.0 2 99.0452:[C]([C])[C][C]O[C]=O;107.0496:C1([C])=[C]C([C][C][C]1)=O;163.1136:[C]([C]c1[c][c]o[c]1)[C]([C]([C])[C])[C];255.1256:[C]1[C][C][C]([C][C]c2[c][c]o[c]2)[C]3[C]C([C]=C([C])[C]13)=O;259.0941:[C]([C]c1[c][c]o[c]1)[C]2[C]3[C]C([C]=[C][C]3[C]OC2=O)=O;275.1521:[C]1[C][C]([C])C2([C][C]c3[c][c]o[c]3)[C]C1([C]OC2=O)[C][C] 328.167459248 CNP0106332 C20H24O4 99.0452:[C5H6O2]+H+;107.0496:[C7H7O]+;163.1136:[C11H14O]+H+;255.1256:[C17H19O2]+;259.0941:[C15H13O4+H]+H+;275.1521:[C17H21O3+H]+H+ UHFFFAOYSA JCWJBKPXVPKYIZ 187.2712116418273 99.0452_135.3;107.0496_386.7;163.1136_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 6 17 1165 1165_CNP0106332 0.6078691247146909 0.6269744852982488 InChI=1S/C20H24O4/c1-12-14(6-5-13-7-10-23-11-13)19(2)8-4-9-20(3)17(19)16(15(12)21)24-18(20)22/h7,10-11,16-17H,4-6,8-9H2,1-3H3 1504.0;2020.0;1392.0;960.0;2282.0;1756.0;1504.0;1392.0;1060.0 2 87.0438:[C]([C])([C])C(=O)[O];91.0541:[C]([C][c][c])[C]=[C][C];99.0452:[C]([C])([C])C(=O)O[C];107.0496:[C]([C]c1[c][c]o[c]1)[C];117.0698:[C]([C]c([c][c])[c])[C]=[C][C];163.1136:[C]([C]c1[c][c]o[c]1)[C]C([C])([C])[C];255.1256:[C]([C]c1[c][c]o[c]1)C2=C([C])C([C][C](C2([C])[C])[C][C])=O;259.0941:[C]([C]c1[c][c]o[c]1)C2=C([C])C([C]([C][C]2[C])O[C]=O)=O;275.1521:[C]([C]c1[c][c]o[c]1)[C]C2([C])[C][C][C]C3([C])[C]2[C]OC3=O 328.167459248 CNP0398018 C20H24O4 87.0438:[C4H5O2+H]+H+;91.0541:[C7H8-H]+;99.0452:[C5H6O2]+H+;107.0496:[C7H7O]+;117.0698:[C9H10-H]+;163.1136:[C11H13O+H]+H+;255.1256:[C17H20O2-H]+;259.0941:[C15H15O4]+;275.1521:[C17H21O3+H]+H+ UHFFFAOYSA FREUGTILYKJVRL 187.08624338877704 87.0438_154.7;91.0541_138.6;99.0452_135.3;107.0496_386.7;117.0698_151.5;163.1136_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 9 17 1165 1165_CNP0398018 0.5906165374655722 0.6265343272434577 InChI=1S/C20H24O4/c1-13-3-7-20-14(2)9-16(21)10-17(20)19(13,12-24-18(20)22)6-4-15-5-8-23-11-15/h5,8-9,11,13,17H,3-4,6-7,10,12H2,1-2H3 1392.0;1492.0;1392.0;1044.0;1144.0;1060.0 2 99.0452:[C]([C])[C]C(=O)O[C];107.0496:C([C])(=[C]C([C])=O)[C][C];163.1136:[C]([C]c1[c][c]o[c]1)[C]([C]([C])[C])[C];255.1256:[C]([C]c1[c][c]o[c]1)[C]2[C][C][C][C]3C([C])=[C]C([C][C]23)=O;259.0941:[C]([C]c1[c][c]o[c]1)[C]2[C]OC([C]3[C]=[C]C([C][C]23)=O)=O;275.1521:[C]([C]c1[c][c]o[c]1)C23[C]OC(C([C][C][C]2[C])([C][C])[C]3)=O 328.167459248 CNP0149847 C20H24O4 99.0452:[C5H6O2]+H+;107.0496:[C7H8O-H]+;163.1136:[C11H14O]+H+;255.1256:[C17H19O2]+;259.0941:[C15H13O4+H]+H+;275.1521:[C17H21O3+H]+H+ UHFFFAOYSA SWELCLKQLDUYHL 186.9549022913335 99.0452_135.3;107.0496_386.7;163.1136_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 6 17 1165 1165_CNP0149847 0.6073418347111553 0.6253271598907606 InChI=1S/C20H24O4/c1-10(2)15(21)9-8-13-12(5)6-7-14-17(13)20(24)19(23)16(11(3)4)18(14)22/h6-7,10-11,22H,8-9H2,1-5H3 1191.0;1144.0;1144.0;1672.0;1044.0;1324.0;1244.0;1308.0;1920.0 2 85.1008:[C]([C])[C][C]([C])[C];91.0541:[c]1[c]c([C])[c][c][c]1;99.0452:[C]([C])C(=[C][O])[C]=O;107.0496:[C]([C][c]c([C])[c])[C]=O;117.0698:[c]1[c]c([C])c([C][C])[c][c]1;163.1136:[c][c]c([C])[c][C][C]C([C]([C])[C])=O;255.1256:[c]1[c]c([C])c([C][C]C([C][C])=O)[c]c1C(=[C][C]([C])[C])[O];259.0941:[c]1[c]c([C])c([C][C]C([C][C])=O)c(c1[C][O])C([C]=O)=O;275.1521:[C]([C]c([c][C])c([c]C(=[C][C]([C])[C])[O])[C]=O)C([C]([C])[C])=O 328.167459248 CNP0085992 C20H24O4 85.1008:[C6H11+H]+H+;91.0541:[C7H5+H]+H+;99.0452:[C5H5O2+H]+H+;107.0496:[C7H8O-H]+;117.0698:[C9H9]+;163.1136:[C11H16O-H]+;255.1256:[C17H21O2-2H]+;259.0941:[C15H14O4]+H+;275.1521:[C17H22O3]+H+ UHFFFAOYSA BBKFYSFJEKCZAH 186.5946892197437 85.1008_151.5;91.0541_138.6;99.0452_135.3;107.0496_386.7;117.0698_151.5;163.1136_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 9 17 1165 1165_CNP0085992 0.5834082910062544 0.6240162826205161 InChI=1S/C20H24O4/c1-19(2,22)10-8-15-12-14(6-7-17(21)23-5)13-16-9-11-20(3,4)24-18(15)16/h6-13,22H,1-5H3 448.0;1684.0;1324.0;1324.0;1672.0;696.0;808.0 2 87.0438:[C](=[C])C(=O)O[C];91.0541:[C](=[C][c][c])[C]([C])[C];99.0452:[C](=[C][c])C(=O)O[C];107.0496:[C]1=[C][c][c]OC1([C])[C];163.1136:[C]=[C]c([c][c][C]=[C]C([C])([C])[O])[c];255.1256:[C]=[C]c1[c]c([C]=[C][C]([C])[O])c2c([C]=[C]C([C])([C])O2)[c]1;259.0941:[C](=[C]c1[c]c([C]=[C]C([C])([C])[O])c([c][c]1)[O])C(=O)O[C] 328.167459248 CNP0340796 C20H24O4 87.0438:[C4H5O2+H]+H+;91.0541:[C7H8-H]+;99.0452:[C5H5O2+H]+H+;107.0496:[C7H8O-H]+;163.1136:[C11H13O+H]+H+;255.1256:[C17H18O2]+H+;259.0941:[C15H16O4-H]+ UHFFFAOYSA IXPZMJNSDMFPNB 186.20352959557323 87.0438_154.7;91.0541_138.6;99.0452_135.3;107.0496_386.7;163.1136_141.8;255.1256_138.6;259.0941_999.0 7 17 1165 1165_CNP0340796 0.5810000963759812 0.6215615062276449 InChI=1S/C20H24O4/c1-5-6-15-8-10-18(20(12-15)23-4)24-14(2)11-16-7-9-17(21)19(13-16)22-3/h5,7-10,12-14,21H,1,6,11H2,2-4H3 1324.0;1324.0;1224.0;708.0;720.0;1572.0;1324.0;1672.0;1324.0 2 87.0438:c([c])([c]O[C])[O];91.0541:[C](=[C])[C]c([c][c])[c];99.0452:c([c])(c([c])O[C])[O];107.0496:[c]1[c][c][c]c([c]1)O[C];117.0698:[C](=[C])[C]c1[c][c][c][c][c]1;163.1136:[C](=[C])[C]c([c][c][c]O[C]([C])[C])[c];255.1256:[C](=[C])[C]c1[c][c]c(c([c]1)O[C])O[C]([C])[C]c([c][c])[c];259.0941:[c]1[c]c([C][C]Oc([c][c])c([c])O[C])[c]c(c1[O])O[C];275.1521:[C](=[C])[C]c1[c][c]c(c([c]1)O[C])O[C]([C])[C][c][c][c]O[C] 328.167459248 CNP0118479 C20H24O4 87.0438:[C4H5O2+H]+H+;91.0541:[C7H8-H]+;99.0452:[C5H6O2]+H+;107.0496:[C7H6O]+H+;117.0698:[C9H8]+H+;163.1136:[C11H14O]+H+;255.1256:[C17H20O2-H]+;259.0941:[C15H16O4-H]+;275.1521:[C17H21O3+H]+H+ UHFFFAOYSA BHPGSJYBVOBTHV 185.47103584268427 87.0438_154.7;91.0541_138.6;99.0452_135.3;107.0496_386.7;117.0698_151.5;163.1136_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 9 17 1165 1165_CNP0118479 0.5954337709876139 0.6200125052837302 InChI=1S/C20H24O4/c1-10(2)15(21)9-8-13-12(5)6-7-14-17(13)20(24)19(23)16(11(3)4)18(14)22/h6-7,10-11,23H,8-9H2,1-5H3 1191.0;1144.0;1144.0;1672.0;1044.0;1324.0;1408.0;1308.0;1920.0 2 85.1008:[C]([C])[C][C]([C])[C];91.0541:[c]1[c]c([C])[c][c][c]1;99.0452:[C]([C])C([C]=O)=[C][O];107.0496:[C]([C][c]c([C])[c])[C]=O;117.0698:[c]1[c]c([C])c([C][C])[c][c]1;163.1136:[c][c]c([C])[c][C][C]C([C]([C])[C])=O;255.1256:[c]1[c]c([C])c([C][C]C([C][C])=O)[c]c1C([C][C]([C])[C])=O;259.0941:[c]1[c]c([C])c([C][C]C([C][C])=O)c(c1[C]=O)C([C][O])=O;275.1521:[C]([C]c([c][C])c([c])C(C(=[C][C]([C])[C])[O])=O)C([C]([C])[C])=O 328.167459248 CNP0369118 C20H24O4 85.1008:[C6H11+H]+H+;91.0541:[C7H5+H]+H+;99.0452:[C5H5O2+H]+H+;107.0496:[C7H8O-H]+;117.0698:[C9H9]+;163.1136:[C11H16O-H]+;255.1256:[C17H20O2-H]+;259.0941:[C15H14O4]+H+;275.1521:[C17H22O3]+H+ UHFFFAOYSA BLNJUMJBWJMCEB 185.0088212320453 85.1008_151.5;91.0541_138.6;99.0452_135.3;107.0496_386.7;117.0698_151.5;163.1136_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 9 17 1165 1165_CNP0369118 0.5980328123717085 0.6192641654376856 InChI=1S/C20H24O4/c1-10-15-11(23-17(10)22)9-13-19(4)7-6-14(21)18(2,3)12(19)5-8-20(13)16(15)24-20/h6-7,11-13,16H,5,8-9H2,1-4H3 1756.0;1920.0;1492.0;796.0;1892.0;1392.0;696.0 2 85.1008:[C][C][C][C]([C])[C];99.0452:[C]([C])C(=O)O[C][C];107.0496:[C](=[C][C]=O)[C]([C])[C][C];163.1136:[C]1=[C]C(C([C])([C])[C]([C][C])[C]1[C])=O;255.1256:[C]1=[C]C(C([C])([C])[C]2[C][C][C]3[C]([C][C]([C][C]3)[O])C12[C])=O;259.0941:[C](=[C][C]=O)[C]([C])[C]([C])C1([C])[C](C2=C([C])C(=O)O[C]2)O1;275.1521:[C]1[C][C]([C]([C])[C])[C]([C])[C]2[C][C]3C(=C([C])C(=O)O3)[C]4C12O4 328.167459248 CNP0186259 C20H24O4 85.1008:[C6H11+H]+H+;99.0452:[C5H6O2]+H+;107.0496:[C7H8O-H]+;163.1136:[C11H16O-H]+;255.1256:[C17H21O2-2H]+;259.0941:[C15H15O4]+;275.1521:[C17H22O3]+H+ UHFFFAOYSA FEPYBCIIYOUFFF 184.7855201347 85.1008_151.5;99.0452_135.3;107.0496_386.7;163.1136_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 7 17 1165 1165_CNP0186259 0.5758159283345944 0.6166525503523356 InChI=1S/C20H24O4/c1-11(2)15-16(21)12-5-6-14-19(3)7-4-8-20(14,24-10-19)9-13(12)17(22)18(15)23/h5,9,11,14,23H,4,6-8,10H2,1-3H3 1504.0;1144.0;1244.0;1324.0;1408.0;1144.0;1392.0 2 85.1008:[C]([C][C])[C]([C])[C];99.0452:[C]([C])C([C]=O)=[C][O];107.0496:[C]1[C][C][C]2[C][C]1[C]O2;163.1136:[C]([C])[C]1C2([C])[C][C][C]C1([C])O[C]2;255.1256:[C]1[C]=C([C]=[C]C23[C][C][C]C([C])([C]O2)[C]13)C([C][C][C])=O;259.0941:[C]1[C]=C2C(=[C][C]3[C]1C([C])([C])[C]O3)C(C(=[C]C2=O)[O])=O;275.1521:[C]([C])C1([C]=[C]C(C(=[C][C]([C])[C])[O])=O)[C]([C])C([C])([C])[C]O1 328.167459248 CNP0368861 C20H24O4 85.1008:[C6H11+H]+H+;99.0452:[C5H5O2+H]+H+;107.0496:[C7H9O-2H]+;163.1136:[C11H16O-H]+;255.1256:[C17H20O2-H]+;259.0941:[C15H13O4+H]+H+;275.1521:[C17H23O3]+ UHFFFAOYSA NFFVGGLUWSQBPP 184.0062264521777 85.1008_151.5;99.0452_135.3;107.0496_386.7;163.1136_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 7 17 1165 1165_CNP0368861 0.5645422426133521 0.610499743270957 InChI=1S/C20H24O4/c1-12(21)13-6-7-15-14(10-13)16(22)11-17-19(15,2)8-5-9-20(17,3)18(23)24-4/h6-7,10,17H,5,8-9,11H2,1-4H3 1592.0;696.0;796.0;1920.0;1920.0;696.0;1656.0;1324.0 2 85.1008:[C]([C][C])[C]([C])[C];87.0438:[C]([C])C(=O)O[C];99.0452:[C]([C])([C])C(=O)O[C];107.0496:[c]([c]c([c])C([C])=O)[c];163.1136:[c]([c][c]C([C])=O)[c][C]([C])[C][C][C];255.1256:[c]1[c]c([c]c2c1C3([C])[C][C][C][C]([C])[C]3[C]C2=O)[C]=O;259.0941:C([C])(c([c])[c]c([c][c])C([C][C][C]([C])C(=O)O[C])=O)=O;275.1521:[c]([c])c1c([c])C([C][C]2C1([C])[C][C][C]C2([C])C(=O)O[C])=O 328.16745924799994 CNP0309501 C20H24O4 85.1008:[C6H10+2H]+H+;87.0438:[C4H6O2]+H+;99.0452:[C5H8O2-H]+;107.0496:[C7H6O]+H+;163.1136:[C11H14O]+H+;255.1256:[C17H18O2]+H+;259.0941:[C15H15O4]+;275.1521:[C17H21O3+H]+H+ UHFFFAOYSA JTTLHTGKKRSXLT 182.17025770042957 85.1008_151.5;87.0438_154.7;99.0452_135.3;107.0496_386.7;163.1136_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 8 17 1165 1165_CNP0309501 0.679516426331638 0.6072214542521912 InChI=1S/C20H24O4/c1-5-6-14-10-16(20(22)19(12-14)24-4)13(2)9-15-7-8-17(21)18(11-15)23-3/h5,7-8,10-13,21-22H,1,6,9H2,2-4H3 1324.0;1572.0;1224.0;808.0;1772.0;1572.0;1324.0;1672.0;1324.0 2 87.0438:c([c])([c]O[C])[O];91.0541:[C](=[C])[C]c([c][c])[c];99.0452:c([c])(c([c])O[C])[O];107.0496:[c]1[c]c([C])[c][c]c1[O];117.0698:[C](=[C])[C]c([c][c][C][C])[c];163.1136:[C](=[C])[C]c([c][c][C][C])[c][c]O[C];255.1256:[C](=[C])[C]c1[c]c([C]([C])[C]c([c][c])[c])c(c([c]1)O[C])[O];259.0941:[c]1[c]c([C][C]c([c])c(c([c])O[C])[O])[c]c(c1[O])O[C];275.1521:[C](=[C])[C]c1[c]c([C]([C])[C][c][c][c]O[C])c(c([c]1)O[C])[O] 328.167459248 CNP0110689 C20H24O4 87.0438:[C4H5O2+H]+H+;91.0541:[C7H7]+;99.0452:[C5H6O2]+H+;107.0496:[C7H5O+H]+H+;117.0698:[C9H11-2H]+;163.1136:[C11H14O]+H+;255.1256:[C17H20O2-H]+;259.0941:[C15H16O4-H]+;275.1521:[C17H21O3+H]+H+ UHFFFAOYSA YHTNVFLIVNQHLW 181.19203164554975 87.0438_154.7;91.0541_138.6;99.0452_135.3;107.0496_386.7;117.0698_151.5;163.1136_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 9 17 1165 1165_CNP0110689 0.6393179873115722 0.6055225203756396 InChI=1S/C20H24O4/c1-10(2)15(21)9-8-13-12(5)6-7-14-17(13)20(24)19(23)16(11(3)4)18(14)22/h6-11,15,21,23H,1-5H3 1144.0;1144.0;1672.0;1144.0;1324.0;1408.0;1308.0;1920.0 2 91.0541:[c]1[c]c([C])[c][c][c]1;99.0452:[C]([C])C([C]=O)=[C][O];107.0496:[C](=[C][c]c([C])[c])[C][O];117.0698:[c]1[c]c([C])c([C]=[C])[c][c]1;163.1136:[c][c]c([C])[c][C]=[C][C]([C]([C])[C])[O];255.1256:[c]1[c]c([C])c([C]=[C][C]([C][C])[O])[c]c1C([C][C]([C])[C])=O;259.0941:[c]1[c]c([C])c([C]=[C][C]([C][C])[O])c(c1[C]=O)C([C][O])=O;275.1521:[C](=[C]c([c][C])c([c])C(C(=[C][C]([C])[C])[O])=O)[C]([C]([C])[C])[O] 328.167459248 CNP0245364 C20H24O4 91.0541:[C7H5+H]+H+;99.0452:[C5H5O2+H]+H+;107.0496:[C7H8O-H]+;117.0698:[C9H7+H]+H+;163.1136:[C11H16O-H]+;255.1256:[C17H20O2-H]+;259.0941:[C15H14O4]+H+;275.1521:[C17H22O3]+H+ UHFFFAOYSA OYCNFTGJHWZORJ 180.6850777515986 91.0541_138.6;99.0452_135.3;107.0496_386.7;117.0698_151.5;163.1136_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 8 17 1165 1165_CNP0245364 0.5728195177287918 0.599678892393888 InChI=1S/C20H24O4/c1-18-8-4-9-19(2)17(22)24-16(20(18,19)3)15(21)11-14(18)6-5-13-7-10-23-12-13/h7,10-12,16H,4-6,8-9H2,1-3H3 1504.0;2446.0;1392.0;960.0;1492.0;1504.0;1392.0;1324.0 2 87.0438:[C]([C])([C])C(=O)[O];91.0541:[C]([C]c([c][c])[c])[C];99.0452:[C]([C])([C])C(=O)O[C];107.0496:[C]([C]c1[c][c]o[c]1)[C];163.1136:[C]([C]c1[c][c]o[c]1)C(=[C])[C]([C])[C];255.1256:[C]([C]c1[c][c]o[c]1)C2=[C]C([C]C([C])(C2([C])[C])[C][C])=O;259.0941:[C]([C]c1[c][c]o[c]1)C2=[C]C([C]([C]([C])[C]2[C])O[C]=O)=O;275.1521:[C]([C][c])C1=[C]C([C]2C3([C])C1([C])[C][C][C]C3([C])C(=O)O2)=O 328.167459248 CNP0113467 C20H24O4 87.0438:[C4H5O2+H]+H+;91.0541:[C7H7]+;99.0452:[C5H6O2]+H+;107.0496:[C7H7O]+;163.1136:[C11H13O+H]+H+;255.1256:[C17H20O2-H]+;259.0941:[C15H15O4]+;275.1521:[C17H21O3+H]+H+ UHFFFAOYSA AVQKTXUWOUWTQC 178.9413665918895 87.0438_154.7;91.0541_138.6;99.0452_135.3;107.0496_386.7;163.1136_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 8 17 1165 1165_CNP0113467 0.5813964812347873 0.5975266480169522 InChI=1S/C20H24O4/c1-18-8-14(22)16-12(3-5-23-16)13(18)2-4-19-7-11-6-15(17(18)19)24-20(11,9-19)10-21/h3,5,11,13,15,17,21H,2,4,6-10H2,1H3 1592.0;1392.0;1392.0;1656.0;1056.0;1044.0;1492.0;1592.0 2 85.1008:[C][C][C][C]([C])[C];87.0438:[C]([C])O[C][C][O];99.0452:[C]1[C][C]O[C]1[C][O];107.0496:[C][C][C]c([c])[c]o[c];163.1136:[C]([C])C12[C][C]3[C][C]([C]1)OC3([C]2)[C];255.1256:[C]1[C][C](c2[c][c]o[c]2)[C]([C])[C]3[C]4[C][C]5[C]C13[C][C]5O4;259.0941:[c]1[c]c2[C]C([C])([C]C(c2o1)=O)[C][C]3[C][C][C]([C][O])O3;275.1521:[c]1[c]c([C][C]([C])[C]2[C]3[C][C]4[C]C2([C])[C]C4([C][O])O3)[c]o1 328.167459248 CNP0119242 C20H24O4 85.1008:[C6H10+2H]+H+;87.0438:[C4H6O2]+H+;99.0452:[C5H7O2]+;107.0496:[C7H7O]+;163.1136:[C11H14O]+H+;255.1256:[C17H18O2]+H+;259.0941:[C15H16O4-H]+;275.1521:[C17H20O3+2H]+H+ UHFFFAOYSA AZULJTTXKCUXOQ 178.2991469724675 85.1008_151.5;87.0438_154.7;99.0452_135.3;107.0496_386.7;163.1136_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 8 17 1165 1165_CNP0119242 0.5788114406505629 0.591893711016666 InChI=1S/C20H24O4/c1-24-19-12-14-5-3-7-15(21)6-2-4-13-8-9-18(22)16(10-13)17(11-14)20(19)23/h8-12,15,21-23H,2-7H2,1H3 1256.0;1324.0;1256.0;2020.0;696.0;1056.0;1256.0;1256.0;2384.0;1324.0 2 85.1008:[C][C][C][C][C][C];87.0438:c([c])([c][O])O[C];91.0541:[c]1[c]c([C])[c][c][c]1;99.0452:[c][c]c([c][O])O[C];107.0496:[c]1[c]c([C])[c][c]c1[O];117.0698:[C]([C][C])c1[c][c][c][c][c]1;163.1136:[C]([C][C][C][C])c1[c][c]c([c][c]1)[O];255.1256:[C]([C][C])c1[c][c][c]c([c]1)-c2[c]c([C])[c]c(c2[O])O[C];259.0941:[C]([C][C][C][O])c1[c]c(-c([c])c([c])[O])c(c([c]1)O[C])[O];275.1521:[C]1[C][C][C]([C][C][C]c2[c]c(-[c][c][c]1)c(c([c]2)O[C])[O])[O] 328.167459248 CNP0281112 C20H24O4 85.1008:[C6H10+2H]+H+;87.0438:[C4H5O2+H]+H+;91.0541:[C7H4+2H]+H+;99.0452:[C5H5O2+H]+H+;107.0496:[C7H6O]+H+;117.0698:[C9H8]+H+;163.1136:[C11H12O+2H]+H+;255.1256:[C17H16O2+2H]+H+;259.0941:[C15H17O4-2H]+;275.1521:[C17H21O3+H]+H+ UHFFFAOYSA VXLULRMELQNOHT 176.61830501264217 85.1008_151.5;87.0438_154.7;91.0541_138.6;99.0452_135.3;107.0496_386.7;117.0698_151.5;163.1136_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 10 17 1165 1165_CNP0281112 0.6049409985748893 0.5917470424596315 InChI=1S/C20H24O4/c1-12-16(21)17-20(3)14(18(22)24-17)5-4-6-15(20)19(12,2)9-7-13-8-10-23-11-13/h5,8,10-12,15,17H,4,6-7,9H2,1-3H3 1144.0;1504.0;1768.0;1044.0;1392.0;1504.0;1492.0;1324.0 2 85.1008:[C]([C])[C]([C])[C][C];87.0438:[C]([C])C([C][O])=O;99.0452:[C]([C][C])=[C]C(=O)[O];107.0496:[C]([C]c1[c][c]o[c]1)[C];163.1136:[C]([C]c1[c][c]o[c]1)C([C])([C][C])[C];255.1256:[C]([C]c1[c][c]o[c]1)C2([C])[C]([C])C([C]C([C])([C]=[C])[C]2)=O;259.0941:[C]([C]c1[c][c]o[c]1)[C]([C])[C]([C])C([C]OC([C]=[C])=O)=O;275.1521:[C]=1[C][C][C]2C([C])([C][C][c])[C]([C])C([C]3C2([C])C1C(=O)O3)=O 328.167459248 CNP0306482 C20H24O4 85.1008:[C6H11+H]+H+;87.0438:[C4H5O2+H]+H+;99.0452:[C5H5O2+H]+H+;107.0496:[C7H7O]+;163.1136:[C11H15O]+;255.1256:[C17H20O2-H]+;259.0941:[C15H16O4-H]+;275.1521:[C17H21O3+H]+H+ UHFFFAOYSA CFELHBJGZFKRSN 176.57453980368666 85.1008_151.5;87.0438_154.7;99.0452_135.3;107.0496_386.7;163.1136_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 8 17 1165 1165_CNP0306482 0.5891054161509721 0.5899793539182344 InChI=1S/C20H24O4/c1-10(2)11-6-12-14(7-15(11)22)20(5)8-13(17(12)23)18(24)19(3,4)16(20)9-21/h6-7,9-10,13,16,22H,8H2,1-5H3 1684.0;1144.0;1920.0;1056.0;1756.0;1772.0;1324.0;1756.0 2 91.0541:[C]([C])([C])c([c])[c][c];99.0452:[C]([C]=O)[C]([C])[C]=O;107.0496:[C]1[C][C]([C])[c][c]C1=O;117.0698:[C]([C])([C])c1[c][c][c][c][c]1;163.1136:[C]([C])([C])[c]c([c]c([c][c])[C][C])[O];255.1256:[C]([C])([C])[c][c]c1[c]C2([C])[C][C](C1=O)C(C([C])([C])[C]2)=O;259.0941:[C]12[C]C([C])(c([c][c][O])[c]C1=O)[C]([C]=O)C([C])([C])C2=O;275.1521:[C]([C])([C])[c]c([c]c([c][c])[C]([C])[C]([C]=O)C([C])([C])[C]=O)[O] 328.167459248 CNP0220157 C20H24O4 91.0541:[C7H8-H]+;99.0452:[C5H5O2+H]+H+;107.0496:[C7H6O]+H+;117.0698:[C9H8]+H+;163.1136:[C11H13O+H]+H+;255.1256:[C17H21O2-2H]+;259.0941:[C15H16O4-H]+;275.1521:[C17H21O3+H]+H+ UHFFFAOYSA DLYLYXIDKXMSDL 176.04706984048067 91.0541_138.6;99.0452_135.3;107.0496_386.7;117.0698_151.5;163.1136_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 8 17 1165 1165_CNP0220157 0.7153251353451735 0.5877052258576067 InChI=1S/C20H24O4/c1-12-8-14(21)9-17-19(12,2)6-4-15-18(22)24-16(10-20(15,17)3)13-5-7-23-11-13/h5,7-8,11,15-17H,4,6,9-10H2,1-3H3 1592.0;1768.0;2032.0;1044.0;1656.0;1880.0;1492.0;1060.0 2 85.1008:[C][C][C][C]([C])[C];87.0438:[C][C][C]C(=O)[O];99.0452:[c]([c]o[c])[C]([C])[O];107.0496:[C]1=[C]C([C][C][C]1[C])=O;163.1136:C1([C])=[C]C([C][C](C1([C])[C])[C][C])=O;255.1256:[C]1[C][C]([C]=O)C([C])([C][C]c2[c][c]o[c]2)[C]C1([C])[C][C];259.0941:[C]([C][C]C(=O)O[C]c1[c][c]o[c]1)[C]([C])C([C])=[C][C]=O;275.1521:[C]1[C][C]2C(=O)O[C]([C]C2([C])[C]C1([C])[C][C])c3[c][c]o[c]3 328.167459248 CNP0152090 C20H24O4 85.1008:[C6H10+2H]+H+;87.0438:[C4H5O2+H]+H+;99.0452:[C5H5O2+H]+H+;107.0496:[C7H7O]+;163.1136:[C11H15O]+;255.1256:[C17H21O2-2H]+;259.0941:[C15H16O4-H]+;275.1521:[C17H21O3+H]+H+ UHFFFAOYSA RFVDAQVCSYMNTE 175.36848070196817 85.1008_151.5;87.0438_154.7;99.0452_135.3;107.0496_386.7;163.1136_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 8 17 1165 1165_CNP0152090 0.5880365654266126 0.5843825117161398 InChI=1S/C20H24O4/c1-9-5-7-13-11(3)16-20-10(2)6-8-14(20)12(4)15(23-18(20)22)19(9,13)17(21)24-16/h9-10,15-16H,5-8H2,1-4H3 1404.0;1768.0;1668.0;1504.0;1144.0;1604.0 2 99.0452:[C]([C])([C])[C]C(=O)[O];107.0496:[C]([C])([C])[C]([C][C])[C]=O;163.1136:[C]1[C][C]([C])[C](C1=[C][C])[C]([C][C])[O];255.1256:[C]1[C][C]([C])C23C1=C([C])[C]([C]([C][C])[C]=C([C])[C]2)OC3=O;259.0941:[C]1[C][C]C23C1=C([C])[C]([C]4[C]=C([C])[C]2OC4=O)OC3=O;275.1521:[C]1[C][C]([C])C23C1=C([C])[C]([C]([C][C])[C]=C([C])[C]2[O])OC3=O 328.167459248 CNP0113992 C20H24O4 99.0452:[C5H6O2]+H+;107.0496:[C7H8O-H]+;163.1136:[C11H15O]+;255.1256:[C17H20O2-H]+;259.0941:[C15H13O4+H]+H+;275.1521:[C17H20O3+2H]+H+ UHFFFAOYSA KESCUBFFLAUUPO 174.37699839900637 99.0452_135.3;107.0496_386.7;163.1136_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 6 17 1165 1165_CNP0113992 0.5690397742679277 0.583561345146122 InChI=1S/C20H24O4/c1-12-9-17-20(3)14(18(22)24-17)5-4-6-16(20)19(12,2)10-15(21)13-7-8-23-11-13/h5,7-8,11-12,16-17H,4,6,9-10H2,1-3H3 1144.0;1392.0;1504.0;1439.0;1504.0;1392.0;1324.0 2 85.1008:[C]([C])([C])[C]([C])[C];99.0452:[C]([C])[C][C]O[C]=O;107.0496:[C]([C][C])=C([C]=O)[C][C];163.1136:[c]1[c]c([c]o1)[C][C][C]([C])[C]([C])[C];255.1256:[c]1[c]c([c]o1)C([C]C2([C])[C]([C])[C][C]C([C])([C]=[C])[C]2)=O;259.0941:[c]1[c]c([c]o1)C([C][C]([C])[C]C2([C])C(=[C])C(=O)O[C]2)=O;275.1521:[C]=1[C][C][C]2C([C])([C]C([c])=O)[C]([C])[C][C]3C2([C])C1C(=O)O3 328.167459248 CNP0412440 C20H24O4 85.1008:[C6H11+H]+H+;99.0452:[C5H7O2]+;107.0496:[C7H8O-H]+;163.1136:[C11H14O]+H+;255.1256:[C17H20O2-H]+;259.0941:[C15H14O4]+H+;275.1521:[C17H21O3+H]+H+ UHFFFAOYSA MWLPYLBURDMXHE 174.1319661490768 85.1008_151.5;99.0452_135.3;107.0496_386.7;163.1136_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 7 17 1165 1165_CNP0412440 0.5877657919923188 0.5833345800398232 InChI=1S/C20H24O4/c1-11-16-17-20(3)13(18(21)24-17)5-4-6-15(20)19(11,2)9-14(23-16)12-7-8-22-10-12/h5,7-8,10-11,14-17H,4,6,9H2,1-3H3 1416.0;1404.0;1504.0;1404.0;1504.0;1392.0;1324.0 2 87.0438:[C]([C])[C]([C][O])[O];99.0452:[C]([C])[C][C]O[C]=O;107.0496:[C]([C][C])=C([C]=O)[C][C];163.1136:[C]([C])[C][C]([C])[C][C]c1[c][c]o[c]1;255.1256:[c]1[c]c([c]o1)[C]2[C]C3([C])[C]([C])[C]([C]C([C])([C]=[C])[C]3)O2;259.0941:[C]([C])[C]C1([C])C(=[C])C(=O)O[C]1[C]O[C]c2[c][c]o[c]2;275.1521:[C]=1[C][C][C]2C3([C])[C][C]([c])O[C]([C]3[C])[C]4C2([C])C1C(=O)O4 328.167459248 CNP0286596 C20H24O4 87.0438:[C4H6O2]+H+;99.0452:[C5H6O2]+H+;107.0496:[C7H8O-H]+;163.1136:[C11H14O]+H+;255.1256:[C17H20O2-H]+;259.0941:[C15H15O4]+;275.1521:[C17H21O3+H]+H+ UHFFFAOYSA RDTNPZGDEQSWNY 174.0643005057948 87.0438_154.7;99.0452_135.3;107.0496_386.7;163.1136_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 7 17 1165 1165_CNP0286596 0.569621182119724 0.5805039093631138 InChI=1S/C20H24O4/c1-12-9-16-17-19(2,6-4-7-20(17,3)18(22)24-16)14(12)10-15(21)13-5-8-23-11-13/h5,8-9,11,14,16-17H,4,6-7,10H2,1-3H3 1504.0;1392.0;1439.0;1680.0;1504.0;1392.0;1324.0 2 87.0438:[C]([C])([C])C(=O)[O];99.0452:[C]([C])([C])C(=O)O[C];107.0496:[c]1[c]c([c]o1)[C][C][C];163.1136:[C]1[C][C]C([C])([C]([C][C])[C]1[C])[C]=O;255.1256:[c]1[c]c([c]o1)C([C][C]2C([C])=[C][C][C](C2([C])[C])[C][C])=O;259.0941:[c]1[c]c([c]o1)C([C][C]2C([C])=[C][C]([C][C]2[C])O[C]=O)=O;275.1521:[C]1[C][C]C2([C])[C]3[C]([C]=C([C])[C]([C]C([c])=O)C13[C])OC2=O 328.167459248 CNP0246714 C20H24O4 87.0438:[C4H5O2+H]+H+;99.0452:[C5H6O2]+H+;107.0496:[C7H6O]+H+;163.1136:[C11H15O]+;255.1256:[C17H20O2-H]+;259.0941:[C15H15O4]+;275.1521:[C17H21O3+H]+H+ UHFFFAOYSA PHCHZWZHTDPULA 173.2196416630599 87.0438_154.7;99.0452_135.3;107.0496_386.7;163.1136_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 7 17 1165 1165_CNP0246714 0.5779184131426502 0.5780520716592198 InChI=1S/C20H24O4/c1-18-10-15(13-6-9-22-11-13)24-19(18,2)7-8-20-12-23-17(21)14(20)4-3-5-16(18)20/h4,6,9,11,15-16H,3,5,7-8,10,12H2,1-2H3 1392.0;1404.0;1404.0;1044.0;1492.0;1324.0 2 99.0452:[C]([C])[C][C]O[C]=O;107.0496:[C]=1[C][C][C][C]C1[C]=O;163.1136:[C]([C])[C][C]([C])[C][C]c1[c][c]o[c]1;255.1256:[C]=1[C][C][C]2[C]3[C][C](c4[c][c]o[c]4)OC3([C])[C][C][C]2[C]1;259.0941:[C]([C][C]([C])O[C]([C])c1[c][c]o[c]1)[C]2[C]OC(C2=[C])=O;275.1521:[C]=1[C][C][C]2C3([C])[C][C]([c])OC3([C])[C][C]C42[C]OC(C14)=O 328.16745924799994 CNP0267540 C20H24O4 99.0452:[C5H6O2]+H+;107.0496:[C7H6O]+H+;163.1136:[C11H14O]+H+;255.1256:[C17H19O2]+;259.0941:[C15H16O4-H]+;275.1521:[C17H21O3+H]+H+ UHFFFAOYSA SUHBSVHVWQDUEA 172.4880248011675 99.0452_135.3;107.0496_386.7;163.1136_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 6 17 1165 1165_CNP0267540 0.5743573151852327 0.5746465329166399 InChI=1S/C20H24O4/c1-19(2)14-8-9-20(19,3)17(11-14)24-18(21)7-5-13-4-6-15-16(10-13)23-12-22-15/h4-7,10,14,17H,8-9,11-12H2,1-3H3 1756.0;1508.0;1532.0;1144.0;1168.0;1291.0;1416.0;1656.0;2032.0 2 85.1008:[C]([C])([C])[C]([C])[C];87.0438:[C]([C])OC([C])=O;91.0541:[c]1[c]c([C])[c][c][c]1;99.0452:[C](=[C])C(=O)O[C][C];107.0496:[c]1[c][c][c]c([c]1)O[C];163.1136:[C]1[C][C]2[C][C](C1([C])C2([C])[C])O[C];255.1256:[c]1[c]c([C]=[C]C(=O)O[C]2[C][C]C([C])([C])[C]2[C])[c][c][c]1;259.0941:[C](=[C]c([c])[c]c1c([c])O[C]O1)C(=O)O[C]([C])[C]([C])[C];275.1521:[C](=[C]c([c])[c][c][O])C(=O)O[C]1[C][C]([C])C([C])([C])C1([C])[C] 328.16745924799994 CNP0287890 C20H24O4 85.1008:[C6H11+H]+H+;87.0438:[C4H4O2+2H]+H+;91.0541:[C7H4+2H]+H+;99.0452:[C5H5O2+H]+H+;107.0496:[C7H5O+H]+H+;163.1136:[C11H17O-2H]+;255.1256:[C17H18O2]+H+;259.0941:[C15H15O4]+;275.1521:[C17H21O3+H]+H+ UHFFFAOYSA PYUDOIXLMHGZJD 171.47182802601307 85.1008_151.5;87.0438_154.7;91.0541_138.6;99.0452_135.3;107.0496_386.7;163.1136_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 9 17 1165 1165_CNP0287890 0.62804227039945 0.5227455566355124 InChI=1S/C16H20N6O2/c1-22-15-13(10-18-22)14(17-7-4-8-23)20-16(21-15)19-11-5-3-6-12(9-11)24-2/h3,5-6,9-10,23H,4,7-8H2,1-2H3,(H2,17,19,20,21) 305.0;1377.0;1572.0;2346.0;2038.0 2 107.0496:[c]1[c][c]c([c][c]1)O[C];197.078:[c]1[c][c][c][c]c1N=cnc2[c][c]nn2[C];255.1256:[c]([c][c])c([c])N=c1nc(c2[c]nn([C])c2n1)[N][C][C];259.0941:[C]([C][C][O])[N]c1c([c][n])[c]nc(=N[c][c][c]O[C])n1;275.1521:[c]([c])c([c]c([c])N=cnc([c][c][n])[N][C][C][C][O])O[C] 328.1647738799999 CNP0396436 C16H20N6O2 107.0496:[C7H7O]+;197.078:[C11H7N4+H]+H+;255.1256:[C13H14N6]+H+;259.0941:[C12H14N5O2-H]+;275.1521:[C14H17N4O2+H]+H+ UHFFFAOYSA AOUUGWHIPCEWDM 155.98482032740282 107.0496_386.7;197.078_141.8;255.1256_138.6;259.0941_999.0;275.1521_135.3 5 17 1165 1165_CNP0396436 0.5161032537192599 0.4423514762301301 InChI=1S/C20H24O4/c1-17(21)23-16-10-8-6-4-3-5-7-9-11-19-12-14-20(15-13-19)24-18(2)22/h3-8,12-15H,9-11,16H2,1-2H3 348.0;708.0;696.0;708.0;972.0;1091.0;348.0;1784.0 2 87.0438:[C]([C])OC([C])=O;91.0541:[c]1[c]c([C])[c][c][c]1;99.0452:[C](=[C])[C][C]O[C]=O;107.0496:[c]1[c]c([C])[c][c]c1[O];117.0698:[C]([C])[C]c1[c][c][c][c][c]1;163.1136:[C](=[C][C]=[C][C])[C]=[C][C][C]O[C][C];255.1256:[C](=[C][C]=[C][C][C]c1[c][c]c([c][c]1)OC([C])=O)[C]=[C][C];275.1521:[C](=[C][C]=[C][C][C][c][c][c]c([c])OC([C])=O)[C]=[C][C][C][O] 328.16745924799994 CNP0212426 C20H24O4 87.0438:[C4H7O2]+;91.0541:[C7H6]+H+;99.0452:[C5H6O2]+H+;107.0496:[C7H6O]+H+;117.0698:[C9H9]+;163.1136:[C11H15O]+;255.1256:[C17H19O2]+;275.1521:[C17H20O3+2H]+H+ UHFFFAOYSA XKPOORKVEKDFGM 131.9956041050178 87.0438_154.7;91.0541_138.6;99.0452_135.3;107.0496_386.7;117.0698_151.5;163.1136_141.8;255.1256_138.6;275.1521_135.3 8 17 1165 1165_CNP0212426 0.5809836915818106 0.4259094984516418 InChI=1S/C21H20N4/c1-2-6-18-16(5-1)11-15(12-22-18)13-25-10-9-17(14-25)21-23-19-7-3-4-8-20(19)24-21/h1-8,11-12,17H,9-10,13-14H2,(H,23,24) 1325.0;1326.0;1630.0;1672.0;2077.0;2449.0 2 91.0541:[c]1[c][c]c([c])[c][c]1;107.0496:[c]1[c][c]c(c([c]1)[n])[n];117.0698:[c]1[c][c]c([c][c][C])[c][c]1;163.1136:[C]1[C][C]([C]N1[C])c2nc([c])[c]n2;259.0941:[c]1[c][c]c2c([c]1)nc([C][C][N][C]c3[c][c]c([c])n[c]3)n2;275.1521:[c]([c])c1[c]c([c]nc1[c][c])[C]N2[C][C][C]([C]2)[c]n[c][c][c] 328.16879664000004 CNP0237552 C21H20N4 91.0541:[C7H5+H]+H+;107.0496:[C6H5N2+H]+H+;117.0698:[C9H7+H]+H+;163.1136:[C9H11N3+H]+H+;259.0941:[C16H13N4-2H]+;275.1521:[C18H17N3]+ UHFFFAOYSA RXCMTLZGJFIYIZ 127.08939511471756 91.0541_138.6;107.0496_386.7;117.0698_151.5;163.1136_141.8;259.0941_999.0;275.1521_135.3 6 17 1165 1165_CNP0237552 0.48428786470197444 0.4117247790285892 InChI=1S/C21H20N4/c1-25-13-11-20-14-6-2-5-9-17(14)24-19(25)21(20)10-12-22-18(20)23-16-8-4-3-7-15(16)21/h2-9H,10-13H2,1H3,(H,22,23) 1877.0;1306.0;1729.0;1613.0 2 107.0496:[c]([c])[c][c]N=[C][N][C];117.0698:[c]1[c][c]c([c][c]1)[C][C][C];259.0941:[c]1[c][c]c2c([c]1)[N]C=3C45[C][C][N]C(C24[C][C]N3)=N[c][c]5;275.1521:[c]1[c][c]c2c([c]1)N=C3[C](c([c][c])c([c][c])[N])[C]2[C][C]N3[C] 328.16879664000004 CNP0126467 C21H20N4 107.0496:[C6H6N2]+H+;117.0698:[C9H8]+H+;259.0941:[C16H13N4-2H]+;275.1521:[C18H16N3]+H+ UHFFFAOYSA SMHNNWWBGXSHHU 122.85674142208708 107.0496_386.7;117.0698_151.5;259.0941_999.0;275.1521_135.3 4 17 1165 1165_CNP0126467 0.47887204449164394 0.3787123161811626 InChI=1S/C20H24O4/c1-24-20-14-16(10-12-19(20)23)9-11-17(21)7-3-2-5-15-6-4-8-18(22)13-15/h4,6,8,10,12-14,22-23H,2-3,5,7,9,11H2,1H3 1324.0;808.0;1224.0;348.0;708.0;1191.0;1324.0;1324.0 2 87.0438:c([c])([c]O[C])[O];91.0541:[c]1[c][c][c][c]c1[C];99.0452:c([c])(c([c])O[C])[O];107.0496:[c]1[c][c]c([c]c1[C])[O];117.0698:[C][C][C]c1[c][c][c][c][c]1;163.1136:[C]([C][C]c1[c][c][c]c([c]1)[O])[C][C];255.1256:[C]([C][C]c1[c][c][c]c([c]1)[O])[C]C([C][C]c([c][c])[c])=O;275.1521:[C]([C][C]c([c])[c])[C]C([C][C]c1[c][c]c(c([c]1)O[C])[O])=O 328.16745924799994 CNP0091469 C20H24O4 87.0438:[C4H5O2+H]+H+;91.0541:[C7H5+H]+H+;99.0452:[C5H6O2]+H+;107.0496:[C7H7O]+;117.0698:[C9H9]+;163.1136:[C11H13O+H]+H+;255.1256:[C17H20O2-H]+;275.1521:[C17H21O3+H]+H+ UHFFFAOYSA BBCCRYNRJHPEQR 113.00597746923076 87.0438_154.7;91.0541_138.6;99.0452_135.3;107.0496_386.7;117.0698_151.5;163.1136_141.8;255.1256_138.6;275.1521_135.3 8 17 1165 1165_CNP0091469 0.6206823333707149 0.3787123161811626 InChI=1S/C20H24O4/c1-24-20-14-16(9-13-19(20)23)8-12-17(21)5-3-2-4-15-6-10-18(22)11-7-15/h6-7,9-11,13-14,22-23H,2-5,8,12H2,1H3 1324.0;808.0;1224.0;348.0;708.0;1191.0;1324.0;1324.0 2 87.0438:c([c])([c]O[C])[O];91.0541:[c]1[c]c([C])[c][c][c]1;99.0452:c([c])(c([c])O[C])[O];107.0496:[c]1[c]c([C])[c][c]c1[O];117.0698:[C][C][C]c1[c][c][c][c][c]1;163.1136:[C]([C][C]c1[c][c]c([c][c]1)[O])[C][C];255.1256:[C]([C][C]c1[c][c]c([c][c]1)[O])[C]C([C][C]c([c][c])[c])=O;275.1521:[C]([C][C]c([c])[c])[C]C([C][C]c1[c][c]c(c([c]1)O[C])[O])=O 328.16745924799994 CNP0277064 C20H24O4 87.0438:[C4H5O2+H]+H+;91.0541:[C7H5+H]+H+;99.0452:[C5H6O2]+H+;107.0496:[C7H7O]+;117.0698:[C9H9]+;163.1136:[C11H13O+H]+H+;255.1256:[C17H20O2-H]+;275.1521:[C17H21O3+H]+H+ UHFFFAOYSA QUMBVGAYXWDALH 113.00597746923076 87.0438_154.7;91.0541_138.6;99.0452_135.3;107.0496_386.7;117.0698_151.5;163.1136_141.8;255.1256_138.6;275.1521_135.3 8 17 1165 1165_CNP0277064 0.6206823333707149 0.3756297178127459 InChI=1S/C20H24O4/c1-13(8-15-4-6-17(21)19(10-15)22-3)14(2)9-16-5-7-18-20(11-16)24-12-23-18/h4-7,10-11,13-14,21H,8-9,12H2,1-3H3 696.0;1324.0;1168.0;1224.0;808.0;1068.0;808.0;1324.0;1324.0 2 85.1008:[C]([C])([C])[C]([C])[C];87.0438:c([c])([c]O[C])[O];91.0541:[c]1[c]c([C])[c][c][c]1;99.0452:c([c])(c([c])O[C])[O];107.0496:[c]1[c]c([C])[c][c]c1[O];117.0698:[c]1[c]c([C][C][C])[c][c][c]1;163.1136:[c]1[c]c([C][C]([C])[C][C])[c][c]c1[O];255.1256:[c][c]c([C][C]([C])[C]([C])[C]c1[c][c]c2c([c]1)O[C]O2)[c];275.1521:[c]1[c]c([C][C]([C])[C]([C])[C][c][c][c]O[C])[c]c2c1O[C]O2 328.16745924799994 CNP0246849 C20H24O4 85.1008:[C6H12]+H+;87.0438:[C4H5O2+H]+H+;91.0541:[C7H5+H]+H+;99.0452:[C5H6O2]+H+;107.0496:[C7H5O+H]+H+;117.0698:[C9H9]+;163.1136:[C11H13O+H]+H+;255.1256:[C17H20O2-H]+;275.1521:[C17H21O3+H]+H+ UHFFFAOYSA QDDILOVMGWUNGD 112.08614458584142 85.1008_151.5;87.0438_154.7;91.0541_138.6;99.0452_135.3;107.0496_386.7;117.0698_151.5;163.1136_141.8;255.1256_138.6;275.1521_135.3 9 17 1165 1165_CNP0246849 0.522311971816884 0.3703760514930684 InChI=1S/C20H24O4/c1-19(21)24-18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-20(22)23-2/h3-5,7,14,16H,9,11,13,15,17-18H2,1-2H3 896.0;348.0;696.0;348.0;908.0;796.0;1291.0;348.0 2 85.1008:[C](=[C])[C][C][C][C];87.0438:[C]([C])C(=O)O[C];91.0541:[C](=[C][C]=[C][C])C#[C];99.0452:[C](=[C])[C]OC([C])=O;107.0496:C(#[C])C#C[C]=[C][C][O];117.0698:[C](=[C][C]=[C][C][C][C])C#[C];163.1136:[C]=[C][C]=[C][C][C][C][C][C][C]O[C];255.1256:[C](=[C][C]=[C][C][C][C][C])C#CC#C[C]=[C][C]OC([C])=O 328.16745924799994 CNP0166540 C20H24O4 85.1008:[C6H10+2H]+H+;87.0438:[C4H7O2]+;91.0541:[C7H6]+H+;99.0452:[C5H7O2]+;107.0496:[C7H4O+2H]+H+;117.0698:[C9H10-H]+;163.1136:[C11H17O-2H]+;255.1256:[C17H19O2]+ UHFFFAOYSA VOPPYPDHFHINPK 110.51847521680952 85.1008_151.5;87.0438_154.7;91.0541_138.6;99.0452_135.3;107.0496_386.7;117.0698_151.5;163.1136_141.8;255.1256_138.6 8 17 1165 1165_CNP0166540 0.48672250884184043 0.3582097821647934 InChI=1S/C20H24O4/c1-13(9-15-5-7-17(21)19(11-15)23-3)14(2)10-16-6-8-18(22)20(12-16)24-4/h5-9,11-12,14,21-22H,10H2,1-4H3 896.0;1324.0;1572.0;1224.0;808.0;1772.0;1172.0;1324.0;1324.0 2 85.1008:C([C])(=[C])[C]([C])[C];87.0438:c([c])([c]O[C])[O];91.0541:[c][c]c([C]=[C][C])[c];99.0452:c([c])(c([c])O[C])[O];107.0496:[c]1[c]c([C])[c][c]c1[O];117.0698:[c][c]c([C]=C([C])[C][C])[c];163.1136:[c]1[c]c([C][C]([C])[C][C])[c][c]c1[O];255.1256:[c][c]c([C]=C([C])[C]([C])[C]c1[c][c]c(c([c]1)O[C])[O])[c];275.1521:[c]1[c]c([C][C]([C])C([C])=[C][c][c][c]O[C])[c]c(c1[O])O[C] 328.16745924799994 CNP0309131 C20H24O4 85.1008:[C6H10+2H]+H+;87.0438:[C4H5O2+H]+H+;91.0541:[C7H7]+;99.0452:[C5H6O2]+H+;107.0496:[C7H5O+H]+H+;117.0698:[C9H11-2H]+;163.1136:[C11H12O+2H]+H+;255.1256:[C17H20O2-H]+;275.1521:[C17H21O3+H]+H+ UHFFFAOYSA OPAORDVBZRVVNQ 106.88811755783664 85.1008_151.5;87.0438_154.7;91.0541_138.6;99.0452_135.3;107.0496_386.7;117.0698_151.5;163.1136_141.8;255.1256_138.6;275.1521_135.3 9 17 1165 1165_CNP0309131 0.5118271677652317 0.3575040608220007 InChI=1S/C20H24O4/c1-24-20(13-7-16-4-10-18(22)11-5-16)14-19(23)12-6-15-2-8-17(21)9-3-15/h2-5,8-11,20-22H,6-7,12-14H2,1H3 696.0;808.0;796.0;348.0;808.0;1584.0;1324.0 2 87.0438:[C]([C][C]O[C])=O;91.0541:[c]1[c]c([c][c][c]1)[C];99.0452:C([C])([C][C]O[C])=O;107.0496:[c]1[c]c([c][c]c1[O])[C];163.1136:[c]1[c]c([c][c][c]1)[C][C][C]([C])O[C];255.1256:[c]1[c]c([c][c][c]1)[C][C][C]([C]C([C][C]c([c])[c])=O)O[C];275.1521:[c]1[c]c([c][c]c1[O])[C][C][C]([C]C([C][C]c([c])[c])=O)O[C] 328.16745924799994 CNP0320044 C20H24O4 87.0438:[C4H6O2]+H+;91.0541:[C7H5+H]+H+;99.0452:[C5H8O2-H]+;107.0496:[C7H7O]+;163.1136:[C11H13O+H]+H+;255.1256:[C17H19O2]+;275.1521:[C17H21O3+H]+H+ UHFFFAOYSA PASZRDILCDRSOZ 106.67753362181004 87.0438_154.7;91.0541_138.6;99.0452_135.3;107.0496_386.7;163.1136_141.8;255.1256_138.6;275.1521_135.3 7 17 1165 1165_CNP0320044 1.0 0.3546652725241742 InChI=1S/C20H24O4/c1-13(8-15-4-6-18(22-3)17(21)10-15)14(2)9-16-5-7-19-20(11-16)24-12-23-19/h4-7,10-11,13-14,21H,8-9,12H2,1-3H3 696.0;1324.0;1168.0;1224.0;808.0;1068.0;808.0;1324.0;2144.0 2 85.1008:[C]([C])([C])[C]([C])[C];87.0438:c([c])([c][O])O[C];91.0541:[c]1[c]c([C])[c][c][c]1;99.0452:c([c])(c([c])O[C])[O];107.0496:[c]1[c]c([C])[c]c([c]1)[O];117.0698:[c]1[c]c([C][C][C])[c][c][c]1;163.1136:[c]1[c]c([C][C]([C])[C][C])[c]c([c]1)[O];255.1256:[c][c]c([C][C]([C])[C]([C])[C]c1[c][c]c2c([c]1)O[C]O2)[c];275.1521:[c]1[c]c([C][C]([C])[C]([C])[C][c][c]c([c]O[C])[O])[c][c]c1[O] 328.16745924799994 CNP0285632 C20H24O4 85.1008:[C6H12]+H+;87.0438:[C4H5O2+H]+H+;91.0541:[C7H5+H]+H+;99.0452:[C5H6O2]+H+;107.0496:[C7H5O+H]+H+;117.0698:[C9H9]+;163.1136:[C11H13O+H]+H+;255.1256:[C17H20O2-H]+;275.1521:[C17H20O3+2H]+H+ UHFFFAOYSA OLMIQOIPLQDJFU 105.83045251903798 85.1008_151.5;87.0438_154.7;91.0541_138.6;99.0452_135.3;107.0496_386.7;117.0698_151.5;163.1136_141.8;255.1256_138.6;275.1521_135.3 9 17 1165 1165_CNP0285632 0.5152304856192723 0.3540897089331846 InChI=1S/C20H24O4/c1-24-20-14-16(9-13-19(20)23)8-12-17(21)5-3-2-4-15-6-10-18(22)11-7-15/h2,4,6-7,9-11,13-14,17,21-23H,3,5,8,12H2,1H3 1324.0;1172.0;1224.0;612.0;808.0;1572.0;1324.0;1324.0 2 87.0438:c([c])([c]O[C])[O];91.0541:[c]1[c]c([C])[c][c][c]1;99.0452:c([c])(c([c])O[C])[O];107.0496:[c]1[c]c([C])[c][c]c1[O];117.0698:[C][C]=[C]c1[c][c][c][c][c]1;163.1136:[C]([C]=[C]c([c][c])[c][c])[C][C]([C])[O];255.1256:[C]([C]=[C]c1[c][c]c([c][c]1)[O])[C][C]([C][C]c([c][c])[c])[O];275.1521:[C]([C]=[C]c([c])[c])[C][C]([C][C]c1[c][c]c(c([c]1)O[C])[O])[O] 328.16745924799994 CNP0281338 C20H24O4 87.0438:[C4H5O2+H]+H+;91.0541:[C7H4+2H]+H+;99.0452:[C5H6O2]+H+;107.0496:[C7H6O]+H+;117.0698:[C9H7+H]+H+;163.1136:[C11H14O]+H+;255.1256:[C17H20O2-H]+;275.1521:[C17H21O3+H]+H+ UHFFFAOYSA RDXGNAHMAOEPKS 105.65870704518768 87.0438_154.7;91.0541_138.6;99.0452_135.3;107.0496_386.7;117.0698_151.5;163.1136_141.8;255.1256_138.6;275.1521_135.3 8 17 1165 1165_CNP0281338 0.5503400114827969 0.3390859083661055 InChI=1S/C20H24O4/c1-20(2,23)12-11-16-17(22)9-5-14-6-10-18(24-19(14)16)13-3-7-15(21)8-4-13/h3-5,7-9,18,21-23H,6,10-12H2,1-2H3 1268.0;2132.0;708.0;1068.0;1268.0;1168.0;1324.0 2 91.0541:[c]1[c]c([c][c][c]1)[C];99.0452:[c]([c][c][C][O])[c][O];107.0496:[c]1[c]c([c][c]c1[O])[C];117.0698:[c]1[c]c([c][c][c]1)[C][C][C];163.1136:[c]1[c][c][c]c([C][C]C([C])([C])[O])[c]1;255.1256:[c]1[c]c([c][c]c1[O])[C][C][C]c2[c][c]c(c([C][C])[c]2)[O];275.1521:[c]1[c]c2[C][C][C](c([c])[c])Oc2c([C][C]C([C])([C])[O])c1[O] 328.167459248 CNP0249599 C20H24O4 91.0541:[C7H4+2H]+H+;99.0452:[C5H4O2+2H]+H+;107.0496:[C7H6O]+H+;117.0698:[C9H8]+H+;163.1136:[C11H12O+2H]+H+;255.1256:[C17H17O2+H]+H+;275.1521:[C17H21O3+H]+H+ UHFFFAOYSA AEMKOWDOUOTRQW 101.1816433839544 91.0541_138.6;99.0452_135.3;107.0496_386.7;117.0698_151.5;163.1136_141.8;255.1256_138.6;275.1521_135.3 7 17 1165 1165_CNP0249599 0.5403966317004332 0.3390656082102047 InChI=1S/C20H24O4/c1-13-19(15-5-9-17(21-3)10-6-15)24-14(2)20(23-13)16-7-11-18(22-4)12-8-16/h5-14,19-20H,1-4H3 2044.0;1268.0;1256.0;348.0;1080.0;1268.0;1268.0;2648.0 2 87.0438:[C]([C])([C]([c])[O])[O];91.0541:[c]1[c]c([c][c][c]1)[C];99.0452:[C]([C])([C]O[C][C])[O];107.0496:[c]1[c][c][c][c]c1O[C];117.0698:[c]1[c]c([c][c][c]1)[C][C][C];163.1136:[c]1[c]c([c][c][c]1)[C]([C][C])O[C][C];255.1256:[c]1[c]c([c][c][c]1)[C]O[C]([C])[C]c2[c][c]c([c][c]2)O[C];275.1521:[c]([c][c][C]1[C]([C])O[C]([C]([C])O1)c([c][c])[c][c])c([c])O[C] 328.167459248 CNP0175653 C20H24O4 87.0438:[C4H5O2+H]+H+;91.0541:[C7H4+2H]+H+;99.0452:[C5H9O2-2H]+;107.0496:[C7H7O]+;117.0698:[C9H9]+;163.1136:[C11H12O+2H]+H+;255.1256:[C17H16O2+2H]+H+;275.1521:[C17H20O3+2H]+H+ UHFFFAOYSA TWEGIGPRPZZEHS 101.17558591272272 87.0438_154.7;91.0541_138.6;99.0452_135.3;107.0496_386.7;117.0698_151.5;163.1136_141.8;255.1256_138.6;275.1521_135.3 8 17 1165 1165_CNP0175653 0.5252511885982011 0.3171741189996473 InChI=1S/C20H24O4/c1-23-14-17(5-3-4-15-6-10-18(21)11-7-15)20(24-2)16-8-12-19(22)13-9-16/h3-4,6-13,17,20-22H,5,14H2,1-2H3 1172.0;612.0;808.0;1572.0;1572.0;1324.0 2 91.0541:[c]1[c]c([C])[c][c][c]1;107.0496:[c]1[c]c([C])[c][c]c1[O];117.0698:[C](=[C][C])c1[c][c][c][c][c]1;163.1136:[C](=[C][C][C][C]O[C])c([c][c])[c][c];255.1256:[C](=[C][C][C][C](c1[c][c]c([c][c]1)[O])O[C])c([c][c])[c][c];275.1521:[C](=[C][C][C]([C]O[C])[C](c1[c][c]c([c][c]1)[O])O[C])c([c])[c] 328.16745924799994 CNP0324605 C20H24O4 91.0541:[C7H4+2H]+H+;107.0496:[C7H6O]+H+;117.0698:[C9H7+H]+H+;163.1136:[C11H14O]+H+;255.1256:[C17H18O2]+H+;275.1521:[C17H21O3+H]+H+ UHFFFAOYSA PYPQUQKGAGXEHZ 94.64326829115176 91.0541_138.6;107.0496_386.7;117.0698_151.5;163.1136_141.8;255.1256_138.6;275.1521_135.3 6 17 1165 1165_CNP0324605 0.5663063792906203 0.3169788527940377 InChI=1S/C15H24N2O6/c1-10-5-11(17-23-10)14(20)16-8-15(9-22-4-3-21-2)6-12(18)13(19)7-15/h5,12-13,18-19H,3-4,6-9H2,1-2H3,(H,16,20) 796.0;796.0;1785.0;460.0;2298.0 2 87.0438:[C]([C])([C]([C])[O])[O];99.0452:[C]1([C][C][C][C]1[O])[O];197.078:[C]1([C]C([C][C]1[O])([C][N]C([c])=O)[C][O])[O];255.1256:c1([C])[c]c(C([N][C]C2([C][C]([C]([C]2)[O])[O])[C])=O)no1;275.1521:[C]([C]O[C])O[C]C1([C][C]([C]([C]1)[O])[O])[C][N][C][c]no 328.163436488 CNP0012548 C15H24N2O6 87.0438:[C4H8O2-H]+;99.0452:[C5H8O2-H]+;197.078:[C9H13NO4-2H]+;255.1256:[C12H17N2O4+H]+H+;275.1521:[C12H20N2O5+2H]+H+ UHFFFAOYSA NBZZDZHQVKYLHF 94.5850017719793 87.0438_154.7;99.0452_135.3;197.078_141.8;255.1256_138.6;275.1521_135.3 5 17 1165 1165_CNP0012548 0.458135266422238 0.3160138172189232 InChI=1S/C20H24O4/c1-15(6-5-12-20(2,3)22-4)11-13-23-17-9-7-16-8-10-19(21)24-18(16)14-17/h5,7-12,14H,6,13H2,1-4H3 1532.0;1156.0;1584.0;1332.0;708.0 2 91.0541:[c]1[c]c([c])[c][c][c]1;107.0496:[c]1[c][c][c][c]c1O[C];163.1136:[C]([C]=[C][C]([C])[C])C([C])=[C][C]O[c];255.1256:[C]([C]=[C][C]([C])[C])C([C])=[C][C]Oc1[c][c]c([c])c([c]1)o;275.1521:[C]([C]=[C]C([C])([C])O[C])C([C])=[C][C]Oc1[c][c][c]c([c]1)o 328.167459248 CNP0086924 C20H24O4 91.0541:[C7H4+2H]+H+;107.0496:[C7H5O+H]+H+;163.1136:[C11H15O]+;255.1256:[C17H19O2]+;275.1521:[C17H22O3]+H+ UHFFFAOYSA HSQQMAPGYSIBOS 94.29703968625132 91.0541_138.6;107.0496_386.7;163.1136_141.8;255.1256_138.6;275.1521_135.3 5 17 1165 1165_CNP0086924 0.4523271865705023 0.3098575187598609 InChI=1S/C20H24O4/c1-13-16(21)10-20-12-24-18(22)15(20)4-3-5-17(20)19(13,2)8-6-14-7-9-23-11-14/h4,7,9,11,13,17H,3,5-6,8,10,12H2,1-2H3 1144.0;1756.0;1044.0;1439.0;1044.0;1324.0 2 85.1008:[C]([C])[C]([C])[C][C];99.0452:[C]([C])=[C]C(=O)O[C];107.0496:[C]([C]c1[c][c]o[c]1)[C];163.1136:[C]([C]c1[c][c]o[c]1)[C]([C])[C]([C])[C];255.1256:[C]=1[C][C][C]2C([C])([C][C]c3[c][c]o[c]3)[C]C([C][C]2[C]1)=O;275.1521:[C]=1[C][C][C]2C([C])([C][C][c])[C]([C])C([C]C32[C]OC(C13)=O)=O 328.16745924799994 CNP0288004 C20H24O4 85.1008:[C6H11+H]+H+;99.0452:[C5H5O2+H]+H+;107.0496:[C7H7O]+;163.1136:[C11H14O]+H+;255.1256:[C17H19O2]+;275.1521:[C17H21O3+H]+H+ UHFFFAOYSA GJTVYZYQXAMSQY 92.46002912379087 85.1008_151.5;99.0452_135.3;107.0496_386.7;163.1136_141.8;255.1256_138.6;275.1521_135.3 6 17 1165 1165_CNP0288004 0.4939699594762336 0.3022895361488918 InChI=1S/C20H24O4/c1-19(2,23)16-7-6-14-12(17(16)21)4-5-15-13-10-24-18(22)11(13)8-9-20(14,15)3/h6-7,15,21,23H,4-5,8-10H2,1-3H3 1672.0;1324.0;1144.0;1256.0;1044.0;1604.0 2 87.0438:[c]([c][C]([C])[O])[O];99.0452:[c]([c]C([C])([C])[O])[O];107.0496:[c]1[c][c]c([C])c([c]1)[O];163.1136:[C][C]c1[c][c][c]c([c]1)C([C])([C])[O];255.1256:[C]1[C]c2c([c][c]c(c2[O])[C]([C])[O])C3([C])[C][C][C]=[C][C]13;275.1521:[c]1[c]c([c]c(c1C([C])([C])[O])[O])C2([C])[C][C][C]=C([C][O])[C]2 328.167459248 CNP0126954 C20H24O4 87.0438:[C4H5O2+H]+H+;99.0452:[C5H8O2-H]+;107.0496:[C7H5O+H]+H+;163.1136:[C11H12O+2H]+H+;255.1256:[C17H19O2]+;275.1521:[C17H20O3+2H]+H+ UHFFFAOYSA IJRYPWHSZRRHHZ 90.20177863686034 87.0438_154.7;99.0452_135.3;107.0496_386.7;163.1136_141.8;255.1256_138.6;275.1521_135.3 6 17 1165 1165_CNP0126954 0.5730726233130197 0.3022895361488918 InChI=1S/C20H24O4/c1-11(9-21)12-3-5-16-14(18(12)22)4-6-17-15-10-24-19(23)13(15)7-8-20(16,17)2/h3,5,11,17,21-22H,4,6-10H2,1-2H3 1672.0;1324.0;1144.0;1256.0;1044.0;1604.0 2 87.0438:[C]([C][O])[c][c][O];99.0452:[C]([C])([C][O])[c][c][O];107.0496:[c]1[c][c]c(c([C])[c]1)[O];163.1136:[c]1[c]c([C]([C])[C])c(c([C][C])[c]1)[O];255.1256:[c]1[c]c([C][C][O])c(c2[C][C][C]3[C]=[C][C][C]C3([C])c12)[O];275.1521:[c]1[c]c([C]([C])[C][O])c([c]c1C2([C])[C][C][C]=C([C][O])[C]2)[O] 328.16745924799994 CNP0146699 C20H24O4 87.0438:[C4H5O2+H]+H+;99.0452:[C5H8O2-H]+;107.0496:[C7H5O+H]+H+;163.1136:[C11H12O+2H]+H+;255.1256:[C17H19O2]+;275.1521:[C17H20O3+2H]+H+ UHFFFAOYSA COERIGTXHOPOOC 90.20177863686034 87.0438_154.7;99.0452_135.3;107.0496_386.7;163.1136_141.8;255.1256_138.6;275.1521_135.3 6 17 1165 1165_CNP0146699 0.5750364459723024 0.3019016530883012 InChI=1S/C20H24O4/c1-24-20(13-7-16-4-10-18(22)11-5-16)14-19(23)12-6-15-2-8-17(21)9-3-15/h2-5,7-11,13,19-23H,6,12,14H2,1H3 796.0;808.0;1160.0;348.0;1584.0;1324.0 2 87.0438:[C]([C][C]O[C])[O];91.0541:[c]1[c]c([c][c][c]1)[C];99.0452:[C]([C][C]([C])O[C])[O];107.0496:[c]1[c]c([c][c]c1[O])[C];255.1256:[c]1[c]c([c][c][c]1)[C]=[C][C]([C][C]([C][C]c([c])[c])[O])O[C];275.1521:[c]1[c]c([c][c]c1[O])[C]=[C][C]([C][C]([C][C]c([c])[c])[O])O[C] 328.16745924799994 CNP0125732 C20H24O4 87.0438:[C4H8O2-H]+;91.0541:[C7H5+H]+H+;99.0452:[C5H9O2-2H]+;107.0496:[C7H7O]+;255.1256:[C17H19O2]+;275.1521:[C17H21O3+H]+H+ UHFFFAOYSA ZZFXUFPDEDISBX 90.08603615230687 87.0438_154.7;91.0541_138.6;99.0452_135.3;107.0496_386.7;255.1256_138.6;275.1521_135.3 6 17 1165 1165_CNP0125732 0.5851612907027357 0.2383652402004037 InChI=1S/C13H21N5O5/c1-16-10-9(11(22)17(2)12(16)23)18(8-14-10)4-3-15-13(5-19,6-20)7-21/h8,15,19-21H,3-7H2,1-2H3/p+1 665.0;753.0;1396.0;1158.0;653.0;1226.0;1936.0 2 87.0438:[C]([C])([C][O])[C][O];91.0541:[C]([C][O])([C][O])[N];99.0452:n([C])c(n([C])[c])=O;107.0496:[C]([C][N])n1[c][n+][c][c]1;117.0698:[C][C][N][C]([C][O])[C][O];163.1136:[C]([C][N]C([C][O])([C][O])[C][O])[n];255.1256:[C]([C][N]C([C][O])([C][O])[C][O])n([c])c([c])c(n[C])=O 328.16154522409 CNP0250941 C13H22N5O5+ 87.0438:[C4H6O2]+H+;91.0541:[C3H7NO2+H]+H+;99.0452:[C4H6N2O]+H+;107.0496:[C5H7N3-2H]+;117.0698:[C5H11NO2]+;163.1136:[C6H14N2O3]+H+;255.1256:[C11H18N3O4-H]+ UHFFFAOYSA FZKJGONGWRYXLO 71.12706878708705 87.0438_154.7;91.0541_138.6;99.0452_135.3;107.0496_386.7;117.0698_151.5;163.1136_141.8;255.1256_138.6 7 17 1165 1165_CNP0250941 0.41437229057887737 1.0 InChI=1S/C25H42O4/c1-21(2)17-14-12-10-8-6-4-3-5-7-9-11-13-15-20-29-25(28)22-18-16-19-23(26)24(22)27/h16,18-19,21,26-27H,3-15,17,20H2,1-2H3 348.0;348.0;708.0;348.0;896.0;348.0;796.0;348.0;1672.0;708.0;348.0;348.0;348.0;348.0;1191.0;448.0;448.0;1324.0;1224.0;1191.0;1224.0 2 71.0851:[C]([C])[C]([C])[C];85.0999:[C]([C])[C][C]([C])[C];87.0799:[C]([C])[C][C][C][O];99.1169:[C]([C])[C][C][C]([C])[C];103.0742:[C]([C])[C][C]O[C]=O;113.131:[C]([C])[C][C][C][C]([C])[C];125.1326:[C]([C])[C][C][C][C][C][C][C];127.1471:[C]([C])[C][C][C][C][C]([C])[C];129.0524:[C]([C])[C]OC([c][c][O])=O;149.0229:[c]1[c][c][c]c(c1C(=O)O[C])[O];155.1796:[C]([C])[C][C][C][C][C][C][C]([C])[C];167.0342:[c]1[c][c]c(c(c1C(=O)O[C])[O])[O];197.2253:[C]([C][C][C][C])[C][C][C][C][C][C][C]([C])[C];198.2287:[C]([C][C][C][C])[C][C][C][C][C][C][C]([C])[C];223.1278:[C]([C])[C][C][C][C]O[C]c1[c][c][c]c(c1[O])[O];225.1099:[C]([C])[C][C][C]OC(c1[c][c][c]c(c1[O])[O])=O;299.2943:[C]([C][C][C][C][C][C][C][C]O[C]=O)[C][C][C][C][C][C][C]([C])[C];353.3199:[C]([C][C][C][C][C][C][C][C]OC(c([c])[c][O])=O)[C][C][C][C][C][C][C]([C])[C];364.2855:[C]([C][C][C][C][C][C][C][C]OC(c([c][c])[c][O])=O)[C][C][C][C][C][C][C]([C])[C];377.3029:[C]([C][C][C][C][C][C][C][C]O[C]c1[c][c][c]c(c1[O])[O])[C][C][C][C][C][C][C][C];394.3161:[C]([C][C][C][C][C][C][C][C]OC(c([c])c(c([c])[O])[O])=O)[C][C][C][C][C][C][C]([C])[C] 406.30830982399993 CNP0145178 C25H42O4 71.0851:[C5H11]+;85.0999:[C6H13]+;87.0799:[C5H10O]+H+;99.1169:[C7H15]+;103.0742:[C5H8O2+2H]+H+;113.131:[C8H17]+;125.1326:[C9H18-H]+;127.1471:[C9H19]+;129.0524:[C6H7O3+H]+H+;149.0229:[C8H5O3]+;155.1796:[C11H23]+;167.0342:[C8H7O4]+;197.2253:[C14H29]+;198.2287:[C14H29]+H+;223.1278:[C13H17O3+H]+H+;225.1099:[C12H15O4+H]+H+;299.2943:[C19H37O2+H]+H+;353.3199:[C22H39O3+H]+H+;364.2855:[C23H40O3]+;377.3029:[C24H39O3+H]+H+;394.3161:[C24H41O4]+H+ UHFFFAOYSA BGBDYUJDNLVMOV 463.31817748135126 71.0851_104.9;85.0999_214.8;87.0799_124.9;99.1169_102.4;103.0742_114.9;113.131_102.4;125.1326_114.9;127.1471_169.8;129.0524_134.9;149.0229_999.0;155.1796_109.9;167.0342_247.3;197.2253_134.9;198.2287_134.9;223.1278_107.4;225.1099_129.9;299.2943_172.3;353.3199_122.4;364.2855_112.4;377.3029_999.0;394.3161_99.9 21 32 1683 1683_CNP0145178 0.5288253856965212 1.0 InChI=1S/C25H42O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-29-25(28)22-19-18-20-23(26)24(22)27/h18-20,26-27H,2-17,21H2,1H3 348.0;348.0;708.0;348.0;896.0;348.0;796.0;348.0;1672.0;708.0;348.0;348.0;348.0;348.0;1191.0;448.0;448.0;1324.0;1224.0;1191.0;1224.0 2 71.0851:[C]([C])[C][C][C];85.0999:[C]([C])[C][C][C][C];87.0799:[C]([C])[C][C][C][O];99.1169:[C]([C])[C][C][C][C][C];103.0742:[C]([C])[C][C]O[C]=O;113.131:[C]([C])[C][C][C][C][C][C];125.1326:[C]([C])[C][C][C][C][C][C][C];127.1471:[C]([C])[C][C][C][C][C][C][C];129.0524:[C]([C])[C]OC([c][c][O])=O;149.0229:[c]1[c][c][c]c(c1C(=O)O[C])[O];155.1796:[C]([C])[C][C][C][C][C][C][C][C][C];167.0342:[c]1[c][c]c(c(c1C(=O)O[C])[O])[O];197.2253:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C];198.2287:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C];223.1278:[C]([C])[C][C][C][C]O[C]c1[c][c][c]c(c1[O])[O];225.1099:[C]([C])[C][C][C]OC(c1[c][c][c]c(c1[O])[O])=O;299.2943:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]O[C]=O;353.3199:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]OC(c([c])[c][O])=O;364.2855:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]OC(c([c][c])[c][O])=O;377.3029:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]O[C]c1[c][c][c]c(c1[O])[O];394.3161:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]OC(c([c])c(c([c])[O])[O])=O 406.30830982399993 CNP0328370 C25H42O4 71.0851:[C5H11]+;85.0999:[C6H13]+;87.0799:[C5H10O]+H+;99.1169:[C7H15]+;103.0742:[C5H8O2+2H]+H+;113.131:[C8H17]+;125.1326:[C9H18-H]+;127.1471:[C9H19]+;129.0524:[C6H7O3+H]+H+;149.0229:[C8H5O3]+;155.1796:[C11H23]+;167.0342:[C8H7O4]+;197.2253:[C14H29]+;198.2287:[C14H29]+H+;223.1278:[C13H17O3+H]+H+;225.1099:[C12H15O4+H]+H+;299.2943:[C19H37O2+H]+H+;353.3199:[C22H39O3+H]+H+;364.2855:[C23H40O3]+;377.3029:[C24H39O3+H]+H+;394.3161:[C24H41O4]+H+ UHFFFAOYSA NIFBEJPURVQRHS 463.31817748135126 71.0851_104.9;85.0999_214.8;87.0799_124.9;99.1169_102.4;103.0742_114.9;113.131_102.4;125.1326_114.9;127.1471_169.8;129.0524_134.9;149.0229_999.0;155.1796_109.9;167.0342_247.3;197.2253_134.9;198.2287_134.9;223.1278_107.4;225.1099_129.9;299.2943_172.3;353.3199_122.4;364.2855_112.4;377.3029_999.0;394.3161_99.9 21 32 1683 1683_CNP0328370 0.5288253856965212 0.9583854487782474 InChI=1S/C25H42O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-24(27)22(26)20-23(25(21)28)29-4-2/h20,27H,3-19H2,1-2H3 348.0;348.0;348.0;348.0;796.0;348.0;1060.0;708.0;348.0;348.0;348.0;348.0;908.0;448.0;1508.0;1044.0;796.0;960.0 2 71.0851:[C]([C])[C][C][C];85.0999:[C]([C])[C][C][C][C];99.1169:[C]([C])[C][C][C][C][C];113.131:[C]([C])[C][C][C][C][C][C];125.1326:[C]([C])[C][C][C][C][C][C][C];127.1471:[C]([C])[C][C][C][C][C][C][C];129.0524:[C]([C])O[C]=[C]C([C][O])=O;149.0229:[C]([C])OC1=[C]C([C]=[C]C1=O)=O;155.1796:[C]([C])[C][C][C][C][C][C][C][C][C];167.0342:[C]([C])OC1=[C]C(C(=[C]C1=O)[O])=O;197.2253:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C];198.2287:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C];223.1278:[C]([C])[C][C][C][C][C]C1=C(C([C]=[C]C1=O)=O)[O];225.1099:[C]([C])OC1=[C]C(C(=C([C][C][C][C])C1=O)[O])=O;353.3199:[C]([C])O[C]C(C([C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C])=[C][O])=O;364.2855:[C]([C])OC(=[C])C(C([C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C])=[C][O])=O;377.3029:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]C(=[C][O])C(C(=[C])O[C][C])=O;394.3161:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]C(=C([C]=O)[O])C([C]O[C][C])=O 406.308309824 CNP0204993 C25H42O4 71.0851:[C5H11]+;85.0999:[C6H13]+;99.1169:[C7H15]+;113.131:[C8H17]+;125.1326:[C9H18-H]+;127.1471:[C9H19]+;129.0524:[C6H7O3+H]+H+;149.0229:[C8H5O3]+;155.1796:[C11H23]+;167.0342:[C8H7O4]+;197.2253:[C14H29]+;198.2287:[C14H29]+H+;223.1278:[C13H16O3+2H]+H+;225.1099:[C12H15O4+H]+H+;353.3199:[C22H38O3+2H]+H+;364.2855:[C23H39O3]+H+;377.3029:[C24H42O3-H]+;394.3161:[C24H41O4]+H+ UHFFFAOYSA JDWFFOKNJHAMNN 444.0373994525845 71.0851_104.9;85.0999_214.8;99.1169_102.4;113.131_102.4;125.1326_114.9;127.1471_169.8;129.0524_134.9;149.0229_999.0;155.1796_109.9;167.0342_247.3;197.2253_134.9;198.2287_134.9;223.1278_107.4;225.1099_129.9;353.3199_122.4;364.2855_112.4;377.3029_999.0;394.3161_99.9 18 32 1683 1683_CNP0204993 0.43553467098695575 0.9575105721956544 InChI=1S/C25H42O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-24(27)22(26)20-23(29-2)25(21)28/h20,27H,3-19H2,1-2H3 348.0;348.0;348.0;348.0;796.0;348.0;1508.0;708.0;348.0;348.0;348.0;348.0;1044.0;448.0;1508.0;960.0;796.0;960.0 2 71.0851:[C]([C])[C][C][C];85.0999:[C]([C])[C][C][C][C];99.1169:[C]([C])[C][C][C][C][C];113.131:[C]([C])[C][C][C][C][C][C];125.1326:[C]([C])[C][C][C][C][C][C][C];127.1471:[C]([C])[C][C][C][C][C][C][C];129.0524:C([C])(=[C][O])C([C]O[C])=O;149.0229:[C]([C])C1=C(C([C]=[C]C1=O)=O)[O];155.1796:[C]([C])[C][C][C][C][C][C][C][C][C];167.0342:C1([C])=C(C([C]=C(C1=O)O[C])=O)[O];197.2253:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C];198.2287:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C];223.1278:[C]([C])[C][C][C][C][C][C][C]C(=C([C]=O)[O])[C]=O;225.1099:[C]([C])[C][C][C]C1=C(C([C]=C(C1=O)O[C])=O)[O];353.3199:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]C(=[C][O])C([C]O[C])=O;364.2855:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]C(=C(C([C])=O)[O])[C]=O;377.3029:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]C(=[C][O])C(C(=[C])O[C])=O;394.3161:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]C(=C([C]=O)[O])C([C]O[C])=O 406.308309824 CNP0105653 C25H42O4 71.0851:[C5H11]+;85.0999:[C6H13]+;99.1169:[C7H15]+;113.131:[C8H17]+;125.1326:[C9H18-H]+;127.1471:[C9H19]+;129.0524:[C6H6O3+2H]+H+;149.0229:[C8H5O3]+;155.1796:[C11H23]+;167.0342:[C8H7O4]+;197.2253:[C14H29]+;198.2287:[C14H29]+H+;223.1278:[C13H19O3]+;225.1099:[C12H15O4+H]+H+;353.3199:[C22H38O3+2H]+H+;364.2855:[C23H39O3]+H+;377.3029:[C24H42O3-H]+;394.3161:[C24H41O4]+H+ UHFFFAOYSA VOJSRSKBOJBZEK 443.6320532288164 71.0851_104.9;85.0999_214.8;99.1169_102.4;113.131_102.4;125.1326_114.9;127.1471_169.8;129.0524_134.9;149.0229_999.0;155.1796_109.9;167.0342_247.3;197.2253_134.9;198.2287_134.9;223.1278_107.4;225.1099_129.9;353.3199_122.4;364.2855_112.4;377.3029_999.0;394.3161_99.9 18 32 1683 1683_CNP0105653 0.4308348889482941 0.9227361845885376 InChI=1S/C25H42O4/c1-3-5-7-9-10-11-13-15-16-20-18-22-23(26)19-21(17-14-12-8-6-4-2)28-24(22)25(27)29-20/h20-21H,3-19H2,1-2H3 348.0;348.0;1156.0;348.0;348.0;796.0;348.0;1256.0;708.0;696.0;708.0;896.0;1308.0;696.0;796.0;796.0;1408.0 2 71.0851:[C]([C])[C][C][C];85.0999:[C]([C])[C][C][C][C];87.0799:[C]([C])[C][C][C][O];99.1169:[C]([C])[C][C][C][C][C];113.131:[C]([C])[C][C][C][C][C][C];125.1326:[C]([C])[C][C][C][C][C][C][C];127.1471:[C]([C])[C][C][C][C][C][C][C];149.0229:[C]([C])[C]1[C]C([C]=C([C]=O)O1)=O;155.1796:[C]([C])[C][C][C][C][C][C][C][C][C];167.0342:[C]1[C]C=2C([C][C]OC2C(=O)O1)=O;223.1278:[C]([C])[C][C][C][C][C][C]1[C]C([C]=C([C]=O)O1)=O;225.1099:[C]([C])[C][C][C]1[C]C(C=2[C][C]OC(C2O1)=O)=O;353.3199:[C]([C])[C][C][C][C][C][C][C][C][C]([C])OC([C]O[C][C][C][C][C][C][C][C])=O;364.2855:[C]([C])[C][C][C][C][C][C][C][C][C]1[C][C]=C(C(=O)O1)O[C][C][C][C][C][C][C][C];377.3029:[C]([C])[C][C][C][C][C][C][C][C][C]1[C][C]=C(C(=O)O1)O[C]([C][C][C][C][C][C][C])[C];394.3161:[C]([C])[C][C][C][C][C][C][C][C][C]OC(C1=[C]C([C][C]([C][C][C][C][C][C][C])O1)=O)=O;396.3337:[C]([C])[C][C][C][C][C][C][C][C][C]([C])OC([C]O[C]([C][C][C][C][C][C][C])[C][C]=O)=O 406.308309824 CNP0087259 C25H42O4 71.0851:[C5H11]+;85.0999:[C6H13]+;87.0799:[C5H9O+H]+H+;99.1169:[C7H15]+;113.131:[C8H17]+;125.1326:[C9H18-H]+;127.1471:[C9H19]+;149.0229:[C8H7O3-2H]+;155.1796:[C11H22]+H+;167.0342:[C8H6O4]+H+;223.1278:[C13H18O3]+H+;225.1099:[C12H14O4+2H]+H+;353.3199:[C22H40O3]+H+;364.2855:[C23H40O3]+;377.3029:[C24H42O3-H]+;394.3161:[C24H40O4+H]+H+;396.3337:[C24H42O4+H]+H+ UHFFFAOYSA CEMQZGZZHQFZOZ 427.5204473396569 71.0851_104.9;85.0999_214.8;87.0799_124.9;99.1169_102.4;113.131_102.4;125.1326_114.9;127.1471_169.8;149.0229_999.0;155.1796_109.9;167.0342_247.3;223.1278_107.4;225.1099_129.9;353.3199_122.4;364.2855_112.4;377.3029_999.0;394.3161_99.9;396.3337_122.4 17 32 1683 1683_CNP0087259 0.4305745904552048 0.9000735827564241 InChI=1S/C25H42O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(28)29-20-15-16-22-18-19-23(26)24(27)21-22/h18-19,21,26-27H,2-17,20H2,1H3 348.0;348.0;908.0;348.0;896.0;348.0;796.0;348.0;348.0;1772.0;348.0;348.0;1191.0;448.0;448.0;1324.0;1224.0;1191.0;1224.0 2 71.0851:[C]([C])[C][C][C];85.0999:[C]([C])[C][C][C][C];87.0799:[C]([C])[C][C][C]=O;99.1169:[C]([C])[C][C][C][C][C];103.0742:[C]([C])[C]C(=O)O[C];113.131:[C]([C])[C][C][C][C][C][C];125.1326:[C]([C])[C][C][C][C][C][C][C];127.1471:[C]([C])[C][C][C][C][C][C][C];155.1796:[C]([C])[C][C][C][C][C][C][C][C][C];167.0342:[C]([C][C]O[C]=O)[c][c]c([c][O])[O];197.2253:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C];198.2287:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C];223.1278:[C]([C])[C][C]O[C][C][C]c1[c][c]c(c([c]1)[O])[O];225.1099:[C]([C][C]OC([C][C])=O)c1[c][c]c(c([c]1)[O])[O];299.2943:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C]C(=O)O[C][C][C];353.3199:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C]C(=O)O[C][C][C][c][c][c][O];364.2855:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C]C(=O)O[C][C][C]c([c])[c][c][O];377.3029:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C]O[C][C][C]c1[c][c]c(c([c]1)[O])[O];394.3161:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C]C(=O)O[C][C][C][c][c]c(c([c])[O])[O] 406.308309824 CNP0425664 C25H42O4 71.0851:[C5H11]+;85.0999:[C6H13]+;87.0799:[C5H8O+2H]+H+;99.1169:[C7H15]+;103.0742:[C5H8O2+2H]+H+;113.131:[C8H17]+;125.1326:[C9H18-H]+;127.1471:[C9H19]+;155.1796:[C11H23]+;167.0342:[C8H9O4-2H]+;197.2253:[C14H29]+;198.2287:[C14H29]+H+;223.1278:[C13H17O3+H]+H+;225.1099:[C12H15O4+H]+H+;299.2943:[C19H37O2+H]+H+;353.3199:[C22H39O3+H]+H+;364.2855:[C23H40O3]+;377.3029:[C24H39O3+H]+H+;394.3161:[C24H41O4]+H+ UHFFFAOYSA PVDSMCHCJKSFPO 417.0204519618166 71.0851_104.9;85.0999_214.8;87.0799_124.9;99.1169_102.4;103.0742_114.9;113.131_102.4;125.1326_114.9;127.1471_169.8;155.1796_109.9;167.0342_247.3;197.2253_134.9;198.2287_134.9;223.1278_107.4;225.1099_129.9;299.2943_172.3;353.3199_122.4;364.2855_112.4;377.3029_999.0;394.3161_99.9 19 32 1683 1683_CNP0425664 1.0 0.852887977573553 InChI=1S/C21H38N6O2/c1-2-3-4-5-6-7-11-16-18(17-12-10-14-27(17)21(24)26-16)19(28)29-15-9-8-13-25-20(22)23/h16H,2-15H2,1H3,(H2,24,26)(H4,22,23,25) 348.0;348.0;348.0;348.0;853.0;348.0;753.0;653.0;1213.0;796.0;1265.0;970.0;305.0;1015.0;753.0;1365.0 2 71.0851:[C]([C])[C][C][C];85.0999:[C]([C])[C][C][C][C];87.0799:[C]([C])[N]C(=[N])[N];99.1169:[C]([C])[C][C][C][C][C];103.0742:[C]([C][C])[C]O[C]=O;113.131:[C]([C])[C][C][C][C][C][C];125.1326:[C]([C])[C][C][C][C][C][C][C];127.1471:[C]([C])[C][C][C][C][C][C][C];149.0229:[C]1[C][C]N(C1=[C]C(=O)[O])[C]=[N];223.1278:[C]([C])[C]1C(=C2[C][C][C]N2C(=[N])[N]1)C(=O)O[C];225.1099:[C]([C][C][N]C(=[N])[N])[C]OC([C][C][N][C]=[N])=O;250.174:[C]([C])[C][C][C][C][C][C][C]C(=C1[C][C][C][N]1)C(=O)[O];364.2855:[C]([C])[C][C][C][C][C][C][C]1C(=C2[C][C][C]N2C(=[N])[N]1)C(=O)O[C][C][C][C][N];377.3029:[C]([C])[C][C][C][C][C][C][C]C(=C1[C][C][C]N1[C]=[N])C(=O)O[C][C][C][C][N][C]=[N];394.3161:[C]([C])[C][C][C][C][C][C][C]1C(=C([C][C])[N]C(=[N])[N]1)C(=O)O[C][C][C][C][N]C(=[N])[N];396.3337:[C]([C])[C][C][C][C][C][C][C]([C]C(=O)O[C][C][C][C][N]C(=[N])[N])[N]C(=[N])[N][C][C][C] 406.305624456 CNP0433717 C21H38N6O2 71.0851:[C5H11]+;85.0999:[C6H13]+;87.0799:[C3H8N3]+H+;99.1169:[C7H15]+;103.0742:[C5H8O2+2H]+H+;113.131:[C8H17]+;125.1326:[C9H18-H]+;127.1471:[C9H18]+H+;149.0229:[C7H7N2O2-2H]+;223.1278:[C11H15N3O2+H]+H+;225.1099:[C9H15N5O2]+;250.174:[C15H24NO2]+;364.2855:[C20H35N4O2]+H+;377.3029:[C21H35N4O2+H]+H+;394.3161:[C20H36N6O2+H]+H+;396.3337:[C20H38N6O2+H]+H+ UHFFFAOYSA RPZSQRUVEMXNJB 395.15850336513415 71.0851_104.9;85.0999_214.8;87.0799_124.9;99.1169_102.4;103.0742_114.9;113.131_102.4;125.1326_114.9;127.1471_169.8;149.0229_999.0;223.1278_107.4;225.1099_129.9;250.174_114.9;364.2855_112.4;377.3029_999.0;394.3161_99.9;396.3337_122.4 16 32 1683 1683_CNP0433717 0.40613537431880864 0.750739689196136 InChI=1S/C25H42O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-22(26)20-23(27)17-15-21-16-18-24(28)25(19-21)29-2/h16,18-19,22,26,28H,3-15,17,20H2,1-2H3 348.0;348.0;696.0;348.0;896.0;348.0;796.0;348.0;348.0;908.0;1191.0;448.0;1324.0;1224.0;920.0;1224.0 2 71.0851:[C]([C])[C][C][C];85.0999:[C]([C])[C][C][C][C];87.0799:[C]([C])[C][C][C][O];99.1169:[C]([C])[C][C][C][C][C];103.0742:[C]([C])[C]([C][C]=O)[O];113.131:[C]([C])[C][C][C][C][C][C];125.1326:[C]([C])[C][C][C][C][C][C][C];127.1471:[C]([C])[C][C][C][C][C][C][C];155.1796:[C]([C])[C][C][C][C][C][C][C][C][C];197.2253:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C];223.1278:[C]([C]c1[c][c]c(c([c]1)O[C])[O])[C][C][C]([C])[O];225.1099:[C]([C]c1[c][c]c(c([c]1)O[C])[O])C([C][C][O])=O;353.3199:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C]([C]C([C][C][c][c][c]O[C])=O)[O];364.2855:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C]([C]C([C][C]c([c])[c][c]O[C])=O)[O];377.3029:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C]C([C][C]c1[c][c]c(c([c]1)[O])[O])=O;394.3161:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C]([C]C([C][C][c][c]c(c([c])[O])O[C])=O)[O] 406.308309824 CNP0003381 C25H42O4 71.0851:[C5H11]+;85.0999:[C6H13]+;87.0799:[C5H10O]+H+;99.1169:[C7H15]+;103.0742:[C5H8O2+2H]+H+;113.131:[C8H17]+;125.1326:[C9H18-H]+;127.1471:[C9H19]+;155.1796:[C11H23]+;197.2253:[C14H26+2H]+H+;223.1278:[C13H17O3+H]+H+;225.1099:[C12H15O4+H]+H+;353.3199:[C22H39O3+H]+H+;364.2855:[C23H40O3]+;377.3029:[C24H38O3+2H]+H+;394.3161:[C24H41O4]+H+ UHFFFAOYSA GLKIRXHYCSFCAM 347.8313445612698 71.0851_104.9;85.0999_214.8;87.0799_124.9;99.1169_102.4;103.0742_114.9;113.131_102.4;125.1326_114.9;127.1471_169.8;155.1796_109.9;197.2253_134.9;223.1278_107.4;225.1099_129.9;353.3199_122.4;364.2855_112.4;377.3029_999.0;394.3161_99.9 16 32 1683 1683_CNP0003381 0.5264724665879439 0.7349913393825896 InChI=1S/C21H38N6O2/c1-2-3-9-17(22)10-6-4-5-7-11-18(27-19-12-8-13-25-19)16(14-20(28)29)15-26-21(23)24/h8,12-14,17-18,25,27H,2-7,9-11,15,22H2,1H3,(H,28,29)(H4,23,24,26) 696.0;696.0;1160.0;753.0;448.0;653.0;448.0;753.0;853.0;753.0;1572.0;753.0;305.0;1018.0;1224.0 2 71.0851:[C]([C][C])[C][C];85.0999:[C]([C][C][C])[C][C];87.0799:[C][C][N]C(=[N])[N];99.1169:[C]([C])[C][C][C][C][C];113.131:[C]([C])[C][C][C]([C][C])[N];125.1326:[C]([C])[C][C][C][C][C][C][C];127.1471:[C]([C])[C][C][C]([C][C][C])[N];155.1796:[C]([C])[C][C][C][C][C][C][C][C][C];217.067:[c]1[c][c]nc1[N][C]C(=[C]C(=O)[O])[C][N][C]=[N];223.1278:[C]([C])[C](C(=[C]C(=O)[O])[C][N])[N]c1[c][c][c]n1;225.1099:C(=[C]C(=O)[O])([C][N]C(=[N])[N])[C]([C])[N][c]n[c];250.174:[C]([C][C])[C][C][C](C(=[C]C(=O)[O])[C])[N]c1[c][c][c]n1;364.2855:[C]([C])[C][C][C]([C][C][C][C][C][C][C](C(=[C]C(=O)[O])[C][N])[N]c1[c][c][c]n1)[N];377.3029:[C]([C])[C][C][C][C][C][C][C][C][C][C](C(=[C]C(=O)[O])[C][N][C][N])[N]c1[c][c][c]n1;394.3161:[C]([C])[C][C][C]([C][C][C][C][C][C][C](C(=[C]C(=O)[O])[C][N]C(=[N])[N])[N]c([c])n[c])[N] 406.305624456 CNP0089490 C21H38N6O2 71.0851:[C5H10]+H+;85.0999:[C6H12]+H+;87.0799:[C3H6N3+2H]+H+;99.1169:[C7H13+H]+H+;113.131:[C7H16N-H]+;125.1326:[C9H17]+;127.1471:[C8H18N-H]+;155.1796:[C11H21+H]+H+;217.067:[C10H11N4O2-2H]+;223.1278:[C11H15N3O2+H]+H+;225.1099:[C9H14N5O2]+H+;250.174:[C14H20N2O2+H]+H+;364.2855:[C20H35N4O2]+H+;377.3029:[C21H35N4O2+H]+H+;394.3161:[C20H37N6O2]+H+ UHFFFAOYSA PGDNSJWKVZMBQF 340.53484782731874 71.0851_104.9;85.0999_214.8;87.0799_124.9;99.1169_102.4;113.131_102.4;125.1326_114.9;127.1471_169.8;155.1796_109.9;217.067_102.4;223.1278_107.4;225.1099_129.9;250.174_114.9;364.2855_112.4;377.3029_999.0;394.3161_99.9 15 32 1683 1683_CNP0089490 0.37514988525118653 0.6721037441527972 InChI=1S/C25H42O4/c1-16(2)15-20(27)29-22-21(28)18(4)19(10-9-17(3)11-14-26)25(7)13-8-12-24(5,6)23(22)25/h11,16,21-23,26,28H,8-10,12-15H2,1-7H3 696.0;696.0;448.0;1756.0;460.0;1144.0;696.0;1044.0;1044.0;1044.0;712.0;696.0;796.0 2 71.0851:[C]([C])[C]([C])[C];85.0999:[C]([C][C])[C]([C])[C];87.0799:[C]([C]=C([C])[C])[O];99.1169:[C]([C][C])C([C])([C])[C];103.0742:[C]([C])([C])[C]C(=O)[O];113.131:[C]([C][C][C][C])[C]([C])[C];125.1326:[C]1[C][C][C]([C])[C]C1([C])[C];129.0524:[C]([C])[C]C(=O)O[C][C][O];223.1278:[C]([C])([C])[C]C(=O)O[C]1[C](C([C])=[C][C]([C])[C]1)[O];225.1099:[C]([C]C([C])=[C][C][O])[C]=C([C])[C]([C]O[C]=O)[O];364.2855:[C]([C][C][C])C1=C([C])[C]([C]([C]2C([C])([C])[C][C][C]C12[C])OC([C][C]([C])[C])=O)[O];377.3029:[C]([C]C([C])=[C][C][O])C(=[C][C])C1([C])[C][C][C]C([C])([C])[C]1[C]OC([C][C]([C])[C])=O;394.3161:[C]([C]C([C])=[C][C][O])C1=C([C])[C]([C]([C](C([C])([C])[C])C1([C])[C])OC([C][C]([C])[C])=O)[O] 406.308309824 CNP0173680 C25H42O4 71.0851:[C5H10]+H+;85.0999:[C6H12]+H+;87.0799:[C5H9O+H]+H+;99.1169:[C7H13+H]+H+;103.0742:[C5H9O2+H]+H+;113.131:[C8H15+H]+H+;125.1326:[C9H16]+H+;129.0524:[C6H9O3]+;223.1278:[C13H19O3]+;225.1099:[C12H17O4]+;364.2855:[C23H38O3+H]+H+;377.3029:[C24H40O3]+H+;394.3161:[C24H40O4+H]+H+ UHFFFAOYSA KLRYQYMRBCEOHD 311.3978818192664 71.0851_104.9;85.0999_214.8;87.0799_124.9;99.1169_102.4;103.0742_114.9;113.131_102.4;125.1326_114.9;129.0524_134.9;223.1278_107.4;225.1099_129.9;364.2855_112.4;377.3029_999.0;394.3161_99.9 13 32 1683 1683_CNP0173680 0.38801145609314597 0.6560011405283189 InChI=1S/C25H42O4/c1-15(27)16-13-24(5)19(11-17(16)28)23(4)10-7-18-22(2,3)8-6-9-25(18,14-26)20(23)12-21(24)29/h16-21,26,28-29H,6-14H2,1-5H3 696.0;696.0;1044.0;1492.0;1144.0;1492.0;1244.0;1492.0;348.0;696.0;796.0 2 71.0851:[C]([C])[C]([C])[C];85.0999:[C]([C][C])[C]([C])[C];87.0799:[C]([C])([C]([C])[C])[O];99.1169:[C]([C])C([C])([C])[C][C];113.131:[C]([C])C([C])([C])[C][C][C];125.1326:[C]1[C][C][C][C]([C])C1([C])[C];127.1471:[C]([C][C])C([C])([C])[C][C][C];223.1278:[C]1([C]C2([C])[C]([C][C]1[O])[C]([C])[C][C][C]2[O])[C]=O;364.2855:[C]1[C][C]C2([C][O])[C]([C][C]C3([C])[C]4[C][C]([C][C]C4([C])[C]([C][C]32)[O])[O])C1([C])[C];377.3029:[C]1[C][C]C2([C][O])[C]([C][C]C3([C])[C]([C])C([C])([C][C]C([C])=O)[C]([C][C]32)[O])C1([C])[C];394.3161:[C]1[C][C](C([C])([C])[C])C([C])([C][O])[C]2[C][C](C3([C])[C][C](C([C])=O)[C]([C][C]3C12[C])[O])[O] 406.30830982399993 CNP0229145 C25H42O4 71.0851:[C5H10]+H+;85.0999:[C6H12]+H+;87.0799:[C5H9O+H]+H+;99.1169:[C7H13+H]+H+;113.131:[C8H15+H]+H+;125.1326:[C9H14+2H]+H+;127.1471:[C9H17+H]+H+;223.1278:[C13H19O3]+;364.2855:[C23H39O3]+H+;377.3029:[C24H40O3]+H+;394.3161:[C24H40O4+H]+H+ UHFFFAOYSA UNROCHKAAVDZAK 303.9372528552685 71.0851_104.9;85.0999_214.8;87.0799_124.9;99.1169_102.4;113.131_102.4;125.1326_114.9;127.1471_169.8;223.1278_107.4;364.2855_112.4;377.3029_999.0;394.3161_99.9 11 32 1683 1683_CNP0229145 0.3658379159867014 0.6552663842307469 InChI=1S/C25H42O4/c1-14(2)15-7-10-22(3)16(15)8-11-23(4)17-9-12-24(5,29)20(27)21(28)25(17,6)19(26)13-18(22)23/h8,14-15,17-21,26-29H,7,9-13H2,1-6H3 696.0;696.0;1256.0;1856.0;696.0;1492.0;1060.0;796.0;696.0;796.0;1756.0 2 71.0851:[C]([C])([C])[C][C];85.0999:[C][C][C][C]([C])[C];87.0799:[C]([C])C([C])([C])[O];99.1169:[C][C][C]([C]([C])[C])[C];103.0742:[C]([C])C([C])([C][O])[O];113.131:[C]([C][C][C]([C])[C])[C][C];125.1326:[C]1[C][C]([C]([C])[C])[C][C]1[C];364.2855:[C]1[C][C]([C]([C])[C])C2=[C][C]C([C])([C]3[C][C]C([C])([C]([C]([C]3[C])[O])[O])[O])[C]C12[C];377.3029:[C]1[C][C]([C]([C])[C])C2=[C][C]C([C])([C]3[C][C]C([C])([C]([C]([C]3[C])[O])[O])[O])[C]([C])C12[C];394.3161:[C]1[C]=C([C][C]([C])[C])C([C])([C])[C]2[C][C](C3([C])[C]([C][C]C([C])([C]([C]3[O])[O])[O])C12[C])[O];396.3337:[C]([C][C][C]([C])[C])[C]([C])[C]1[C][C](C([C])([C]([C])C1([C])[C][C])[C]([C](C([C])([C])[O])[O])[O])[O] 406.308309824 CNP0071496 C25H42O4 71.0851:[C5H10]+H+;85.0999:[C6H12]+H+;87.0799:[C5H8O+2H]+H+;99.1169:[C7H12+2H]+H+;103.0742:[C5H10O2]+H+;113.131:[C8H15+H]+H+;125.1326:[C9H15+H]+H+;364.2855:[C23H38O3+H]+H+;377.3029:[C24H40O3]+H+;394.3161:[C24H40O4+H]+H+;396.3337:[C24H42O4+H]+H+ UHFFFAOYSA WMNBQKASDSMKDY 303.5968269065845 71.0851_104.9;85.0999_214.8;87.0799_124.9;99.1169_102.4;103.0742_114.9;113.131_102.4;125.1326_114.9;364.2855_112.4;377.3029_999.0;394.3161_99.9;396.3337_122.4 11 32 1683 1683_CNP0071496 0.3619011910620402 0.6467722301122154 InChI=1S/C25H42O4/c1-17-9-8-10-21-24(17,5)14-11-18(2)25(21,6)16-15-23(4)13-12-20(28-29-23)19(3)22(26)27-7/h18-21H,1,8-16H2,2-7H3 1144.0;1144.0;942.0;1144.0;896.0;1144.0;1144.0;1592.0;594.0;1244.0;1402.0;1202.0;954.0;712.0 2 71.0851:[C]([C])[C]([C])[C];85.0999:[C]([C])([C])[C]([C])[C];87.0799:[C]([C])C([C])([C])[O];99.1169:[C][C][C]([C])[C]([C])[C];103.0742:[C]1[C][C]OO[C]1[C];113.131:[C][C][C]([C])[C]([C])[C][C];125.1326:[C]1[C][C]([C])[C]([C])[C][C]1[C];127.1471:[C]([C])[C][C]([C])[C][C][C][C];129.0524:[C]([C])([C]([C])[O])C(=O)O[C];225.1099:[C]1[C][C]([C]C(=O)O[C])OOC1([C])[C][C][C][C];353.3199:[C]([C])[C]1[C]([C])[C][C][C]([C])C1([C])[C][C]C([C])([C][C][C][C]([C])C(=O)O[C])[O];364.2855:[C][C][C][C]1[C]([C])[C][C][C]([C])C1([C])[C][C]C([C])([C][C][C][C]([C])C(=O)O[C])[O];377.3029:[C]1[C][C][C]2C([C])([C][C][C]C2([C])[C][C]C([C])([C][C][C][C]([C])C(=O)O[C])[O])C1=[C];394.3161:[C]1[C][C][C]2C([C])([C][C][C]([C])C2([C])[C][C]C3([C])[C][C][C]([C]([C])C(=O)O[C])OO3)[C]1 406.308309824 CNP0219984 C25H42O4 71.0851:[C5H9+H]+H+;85.0999:[C6H11+H]+H+;87.0799:[C5H9O+H]+H+;99.1169:[C7H13+H]+H+;103.0742:[C5H8O2+2H]+H+;113.131:[C8H15+H]+H+;125.1326:[C9H15+H]+H+;127.1471:[C9H16+2H]+H+;129.0524:[C6H10O3-H]+;225.1099:[C12H19O4-2H]+;353.3199:[C22H38O3+2H]+H+;364.2855:[C23H40O3]+;377.3029:[C24H39O3+H]+H+;394.3161:[C24H40O4+H]+H+ UHFFFAOYSA XZMSFDWECPXXRJ 299.6613309011408 71.0851_104.9;85.0999_214.8;87.0799_124.9;99.1169_102.4;103.0742_114.9;113.131_102.4;125.1326_114.9;127.1471_169.8;129.0524_134.9;225.1099_129.9;353.3199_122.4;364.2855_112.4;377.3029_999.0;394.3161_99.9 14 32 1683 1683_CNP0219984 0.36763213508106124 0.6449648365250034 InChI=1S/C25H42O4/c1-18(12-13-21-19(2)11-9-15-24(21,4)5)10-8-16-25(6)17-14-22(28-29-25)20(3)23(26)27-7/h11-12,20-22H,8-10,13-17H2,1-7H3 696.0;896.0;942.0;896.0;896.0;1508.0;448.0;1508.0;594.0;1072.0;1402.0;1302.0;954.0;796.0 2 71.0851:[C]([C])[C]([C])[C];85.0999:[C]([C][C])C([C])=[C];87.0799:[C]([C])C([C])([C])[O];99.1169:[C]([C][C])C([C])=[C][C];103.0742:[C]1[C][C]OO[C]1[C];113.131:[C]([C])[C]([C])C([C])([C])[C];125.1326:[C]=1[C][C]C([C])([C])[C]C1[C];127.1471:[C]([C])C([C])([C])[C]([C])[C][C];129.0524:[C]([C])([C]([C])[O])C(=O)O[C];223.1278:[C]([C][C]C1([C])[C][C][C]([C]([C])[C]=O)OO1)[C][C];353.3199:[C]([C][C]C([C])([C][C][C][C]([C])C(=O)O[C])[O])C([C])=[C][C][C]C([C])([C])[C][C];364.2855:[C]([C][C]C([C])([C][C][C][C]([C])C(=O)O[C])[O])C([C])=[C][C][C](C([C])=[C])[C]([C])[C];377.3029:[C]([C][C]C([C])([C][C][C][C]([C])C(=O)O[C])[O])[C]=[C][C][C]1C([C])=[C][C][C]C1([C])[C];394.3161:[C]([C][C]C1([C])[C][C][C]([C]([C])C(=O)O[C])OO1)C([C])=[C][C][C](C([C])=[C])C([C])([C])[C] 406.308309824 CNP0148461 C25H42O4 71.0851:[C5H10]+H+;85.0999:[C6H10+2H]+H+;87.0799:[C5H9O+H]+H+;99.1169:[C7H12+2H]+H+;103.0742:[C5H8O2+2H]+H+;113.131:[C8H14+2H]+H+;125.1326:[C9H15+H]+H+;127.1471:[C9H16+2H]+H+;129.0524:[C6H10O3-H]+;223.1278:[C13H20O3-H]+;353.3199:[C22H38O3+2H]+H+;364.2855:[C23H38O3+H]+H+;377.3029:[C24H39O3+H]+H+;394.3161:[C24H40O4+H]+H+ UHFFFAOYSA GTRMWSMRZUVWBH 298.8239325983222 71.0851_104.9;85.0999_214.8;87.0799_124.9;99.1169_102.4;103.0742_114.9;113.131_102.4;125.1326_114.9;127.1471_169.8;129.0524_134.9;223.1278_107.4;353.3199_122.4;364.2855_112.4;377.3029_999.0;394.3161_99.9 14 32 1683 1683_CNP0148461 0.36442041710847956 0.6404820316878824 InChI=1S/C23H39N3O3/c1-22(2)16-11-15(14-28)18(8-4-6-10-27)23(22)13-20(29)17(19(23)12-16)7-3-5-9-26-21(24)25/h15-16,18,27-28H,3-14H2,1-2H3,(H4,24,25,26)/p+1 1144.0;1492.0;348.0;405.0;796.0;796.0;1492.0 2 71.0851:[C]([C])[C]([C])[C];85.0999:[C]([C])([C])[C]([C])[C];87.0799:[C]([C])[N]C(=[N+])[N];364.2855:[C]([C][C]C1=C2[C][C]3[C][C]([C][O])[C]([C][C][C][C][O])C2([C]C1=O)C3([C])[C])[C][N];377.3029:[C]([C][C][C]=C1[C][C]2[C][C]([C][O])[C]([C][C][C][C][O])C1([C])C2([C])[C])[C][N]C(=[N+])[N];394.3161:[C]([C][C]C1=C2[C][C]C([C])([C])C2([C]C1=O)[C]([C][C][C][C][O])[C][C][O])[C][N]C(=[N+])[N];396.3337:[C]([C][C]C(=[C][C][C]([C][C]([C][O])[C][C][C][C][C][O])[C]([C])[C])C([C])=O)[C][N]C(=[N+])[N] 406.3064185600901 CNP0047964 C23H40N3O3+ 71.0851:[C5H9+H]+H+;85.0999:[C6H11+H]+H+;87.0799:[C3H9N3]+;364.2855:[C22H36NO3+H]+H+;377.3029:[C22H40N3O2-H]+;394.3161:[C22H38N3O3+H]+H+;396.3337:[C22H40N3O3+H]+H+ UHFFFAOYSA ZAUMEUDVFZVNHI 296.7469676311828 71.0851_104.9;85.0999_214.8;87.0799_124.9;364.2855_112.4;377.3029_999.0;394.3161_99.9;396.3337_122.4 7 32 1683 1683_CNP0047964 0.3586403893163593 0.6391850398555095 InChI=1S/C25H42O4/c1-17-9-8-10-21-24(17,5)14-11-18(2)25(21,6)16-15-23(4)13-12-20(28-29-23)19(3)22(26)27-7/h9,18-21H,8,10-16H2,1-7H3 1144.0;1144.0;942.0;1144.0;896.0;1144.0;1144.0;1592.0;594.0;1244.0;1402.0;1302.0;954.0;796.0 2 71.0851:[C]([C])[C]([C])[C];85.0999:[C]([C])([C])[C]([C])[C];87.0799:[C]([C])C([C])([C])[O];99.1169:[C][C][C]([C])[C]([C])[C];103.0742:[C]1[C][C]OO[C]1[C];113.131:[C][C][C]([C])[C]([C])[C][C];125.1326:[C]1[C][C]([C])[C]([C])[C][C]1[C];127.1471:[C]([C])[C][C]([C])[C][C][C][C];129.0524:[C]([C])([C]([C])[O])C(=O)O[C];225.1099:[C]1[C][C]([C]C(=O)O[C])OOC1([C])[C][C][C][C];353.3199:[C]([C])[C]1[C]([C])[C][C][C]([C])C1([C])[C][C]C([C])([C][C][C][C]([C])C(=O)O[C])[O];364.2855:[C]([C][C][C]([C])C(=O)O[C])C([C])([C][C]C1([C])[C]([C])[C][C]C([C])(C([C])=[C])[C]1)[O];377.3029:[C]=1[C][C][C]2C([C])([C][C][C]([C])C2([C])[C][C]C([C])([C][C][C][C]([C])C(=O)O[C])[O])[C]1;394.3161:[C]1[C][C]([C]([C])C(=O)O[C])OOC1([C])[C][C]C2([C])[C]([C])[C][C]C([C])(C([C])=[C])[C]2[C] 406.308309824 CNP0278378 C25H42O4 71.0851:[C5H9+H]+H+;85.0999:[C6H11+H]+H+;87.0799:[C5H9O+H]+H+;99.1169:[C7H13+H]+H+;103.0742:[C5H8O2+2H]+H+;113.131:[C8H15+H]+H+;125.1326:[C9H15+H]+H+;127.1471:[C9H16+2H]+H+;129.0524:[C6H10O3-H]+;225.1099:[C12H19O4-2H]+;353.3199:[C22H38O3+2H]+H+;364.2855:[C23H38O3+H]+H+;377.3029:[C24H39O3+H]+H+;394.3161:[C24H40O4+H]+H+ UHFFFAOYSA ODANAQMVYMSWBA 296.1460477391995 71.0851_104.9;85.0999_214.8;87.0799_124.9;99.1169_102.4;103.0742_114.9;113.131_102.4;125.1326_114.9;127.1471_169.8;129.0524_134.9;225.1099_129.9;353.3199_122.4;364.2855_112.4;377.3029_999.0;394.3161_99.9 14 32 1683 1683_CNP0278378 0.36456241965930364 0.6278626302430784 InChI=1S/C25H42O4/c1-17-9-10-21-23(3,4)13-8-14-25(21,6)19(17)11-15-24(5)16-12-20(28-29-24)18(2)22(26)27-7/h9,18-21H,8,10-16H2,1-7H3 696.0;696.0;942.0;1144.0;896.0;1492.0;696.0;594.0;1320.0;1402.0;1302.0;954.0;796.0 2 71.0851:[C]([C])[C]([C])[C];85.0999:[C]([C][C])[C]([C])[C];87.0799:[C]([C])C([C])([C])[O];99.1169:[C]([C])C([C])([C])[C][C];103.0742:[C]1[C][C]OO[C]1[C];113.131:[C]([C][C])C([C])([C])[C][C];125.1326:[C]1[C][C][C]([C])[C]C1([C])[C];129.0524:[C]([C])([C]([C])[O])C(=O)O[C];223.1278:[C]([C][C][C][C])C1([C])[C][C][C]([C]([C])[C]=O)OO1;353.3199:[C]1[C][C]C([C])([C][C][C]C([C])([C][C][C][C]([C])C(=O)O[C])[O])[C]([C])C1([C])[C];364.2855:[C]1[C]=C([C])[C]([C][C]C([C])([C][C][C][C]([C])C(=O)O[C])[O])[C]([C])[C]1C([C])([C])[C];377.3029:[C]1[C]=[C][C]([C][C]C([C])([C][C][C][C]([C])C(=O)O[C])[O])C2([C])[C][C][C]C([C])([C])[C]12;394.3161:[C]1[C][C]C([C])([C]([C][C]C2([C])[C][C][C]([C]([C])C(=O)O[C])OO2)C([C])=[C])[C]C1([C])[C] 406.308309824 CNP0124238 C25H42O4 71.0851:[C5H10]+H+;85.0999:[C6H12]+H+;87.0799:[C5H9O+H]+H+;99.1169:[C7H13+H]+H+;103.0742:[C5H8O2+2H]+H+;113.131:[C8H15+H]+H+;125.1326:[C9H16]+H+;129.0524:[C6H10O3-H]+;223.1278:[C13H19O3]+;353.3199:[C22H38O3+2H]+H+;364.2855:[C23H38O3+H]+H+;377.3029:[C24H39O3+H]+H+;394.3161:[C24H40O4+H]+H+ UHFFFAOYSA YPMAJMYXHUTKSJ 290.90016955287064 71.0851_104.9;85.0999_214.8;87.0799_124.9;99.1169_102.4;103.0742_114.9;113.131_102.4;125.1326_114.9;129.0524_134.9;223.1278_107.4;353.3199_122.4;364.2855_112.4;377.3029_999.0;394.3161_99.9 13 32 1683 1683_CNP0124238 0.36151201528656535 0.6194839735920892 InChI=1S/C25H42O4/c1-18(12-13-21-19(2)11-9-15-24(21,4)5)10-8-16-25(6)17-14-22(28-29-25)20(3)23(26)27-7/h10,20,22H,8-9,11-17H2,1-7H3 696.0;696.0;942.0;896.0;896.0;1060.0;448.0;1508.0;594.0;708.0;1244.0;1302.0;954.0;796.0 2 71.0851:[C]([C])[C]([C])[C];85.0999:[C][C][C][C]([C])[C];87.0799:[C]([C])C([C])([C])[O];99.1169:[C]([C][C])=C([C])[C][C];103.0742:[C]1[C][C]OO[C]1[C];113.131:[C]([C][C][C]([C])[C])[C][C];125.1326:[C]1[C][C]C([C])([C])[C]=C1[C];127.1471:[C][C][C]C([C])([C])[C][C][C];129.0524:[C]([C])([C]([C])[O])C(=O)O[C];223.1278:[C]([C][C]C1([C])[C][C][C]([C]([C])[C]=O)OO1)=[C][C];225.1099:[C]([C][C][C]([C])OO[C][C]([C])C(=O)O[C])=[C][C];364.2855:[C]([C][C]C([C])([C][C][C][C]([C])C(=O)O[C])[O])=C([C])[C][C]C(=C([C])[C])[C]([C])[C];377.3029:[C]([C][C]C([C])([C][C][C][C]([C])C(=O)O[C])[O])=[C][C][C]C1=C([C])[C][C][C]C1([C])[C];394.3161:[C]([C][C]C1([C])[C][C][C]([C]([C])C(=O)O[C])OO1)=C([C])[C][C]C(=C([C])[C])C([C])([C])[C] 406.308309824 CNP0161451 C25H42O4 71.0851:[C5H10]+H+;85.0999:[C6H12]+H+;87.0799:[C5H9O+H]+H+;99.1169:[C7H12+2H]+H+;103.0742:[C5H8O2+2H]+H+;113.131:[C8H15+H]+H+;125.1326:[C9H15+H]+H+;127.1471:[C9H16+2H]+H+;129.0524:[C6H10O3-H]+;223.1278:[C13H19O3]+;225.1099:[C12H19O4-2H]+;364.2855:[C23H38O3+H]+H+;377.3029:[C24H39O3+H]+H+;394.3161:[C24H40O4+H]+H+ UHFFFAOYSA KGRANTXTMXDAIF 287.0181856235923 71.0851_104.9;85.0999_214.8;87.0799_124.9;99.1169_102.4;103.0742_114.9;113.131_102.4;125.1326_114.9;127.1471_169.8;129.0524_134.9;223.1278_107.4;225.1099_129.9;364.2855_112.4;377.3029_999.0;394.3161_99.9 14 32 1683 1683_CNP0161451 0.3586754198155078 0.6129469376967353 InChI=1S/C25H42O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20-23(27)25(29)24(28)21-18-16-19-22-26/h9-10,23-29H,2-8,11-15,17,20,22H2,1H3 348.0;348.0;696.0;348.0;696.0;348.0;696.0;612.0;696.0;896.0;448.0;448.0;796.0;348.0;448.0;448.0;837.0 2 71.0851:[C]([C])[C][C][C];85.0999:[C]([C])[C][C][C][C];87.0799:[C]([C])[C][C][C][O];99.1169:[C]([C])[C][C][C][C][C];103.0742:[C]([C])[C][C]([C][O])[O];113.131:[C]([C])[C][C][C][C][C][C];125.1326:[C]([C])[C][C][C][C][C][C]=[C];127.1471:[C]([C])[C][C][C][C][C][C][C];129.0524:C(#[C])[C]([C]([C]([C])[O])[O])[O];149.0229:C(C#[C])#C[C]([C]([C]([C])[O])[O])[O];155.1796:[C]([C])[C][C][C][C][C][C][C]=[C][C];197.2253:[C]([C])[C][C][C][C][C][C][C]=[C][C][C][C][C];223.1278:[C]([C])[C][C][C][C][C]([C]([C](C#CC#[C])[O])[O])[O];225.1099:[C]([C])[C][C][C]([C]([C](C#CC#C[C][O])[O])[O])[O];299.2943:[C]([C])[C][C][C][C][C][C][C]=[C][C][C][C][C][C][C][C][C]([C][O])[O];353.3199:[C]([C])[C][C][C][C][C][C][C]=[C][C][C][C][C][C][C][C][C]([C]([C](C#[C])[O])[O])[O];364.2855:[C]([C])[C][C][C][C][C][C][C]=[C][C][C][C][C][C][C][C][C]([C]([C](C#C[C])[O])[O])[O] 406.308309824 CNP0127151 C25H42O4 71.0851:[C5H11]+;85.0999:[C6H13]+;87.0799:[C5H10O]+H+;99.1169:[C7H15]+;103.0742:[C5H10O2]+H+;113.131:[C8H17]+;125.1326:[C9H16]+H+;127.1471:[C9H18]+H+;129.0524:[C6H8O3]+H+;149.0229:[C8H7O3-2H]+;155.1796:[C11H21+H]+H+;197.2253:[C14H27+H]+H+;223.1278:[C13H17O3+H]+H+;225.1099:[C12H17O4]+;299.2943:[C19H37O2+H]+H+;353.3199:[C22H39O3+H]+H+;364.2855:[C23H39O3]+H+ UHFFFAOYSA OCOSAPZCXDXMOA 283.9894580664267 71.0851_104.9;85.0999_214.8;87.0799_124.9;99.1169_102.4;103.0742_114.9;113.131_102.4;125.1326_114.9;127.1471_169.8;129.0524_134.9;149.0229_999.0;155.1796_109.9;197.2253_134.9;223.1278_107.4;225.1099_129.9;299.2943_172.3;353.3199_122.4;364.2855_112.4 17 32 1683 1683_CNP0127151 0.35179784496561833 0.6065403023985009 InChI=1S/C25H42O4/c1-15(5-10-23(28)29-4)19-8-9-20-18-7-6-16-13-17(26)11-12-24(16,2)21(18)14-22(27)25(19,20)3/h15-22,26-27H,5-14H2,1-4H3 1144.0;1144.0;1244.0;1492.0;1144.0;896.0;1592.0;1144.0;796.0;696.0;796.0 2 71.0851:[C][C][C][C][C];85.0999:[C][C][C][C]([C])[C];87.0799:[C]([C])[C][C]([C])[O];99.1169:[C][C][C][C]([C])[C][C];103.0742:[C]([C][C])C(=O)O[C];113.131:[C][C][C]([C])[C]([C])[C][C];125.1326:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;223.1278:[C]1[C][C]([C][C][C]C(=O)O[C])C([C])([C]1)[C]([C])[O];364.2855:[C]1[C][C]([C])C([C])([C])[C]2[C][C](C3([C])[C]([C][C][C]3[C]12)[C]([C])[C][C]C(=O)O[C])[O];377.3029:[C]1[C][C]([C])C([C])([C][C])[C]2[C][C](C3([C])[C]([C][C][C]3[C]12)[C]([C])[C][C]C(=O)O[C])[O];394.3161:[C]1[C][C]([C]([C])[C][C]C(=O)O[C])C2([C])[C]1[C]([C])[C]([C][C]2[O])C3([C])[C][C][C]([C][C]3)[O] 406.30830982399993 CNP0335136 C25H42O4 71.0851:[C5H9+H]+H+;85.0999:[C6H11+H]+H+;87.0799:[C5H9O+H]+H+;99.1169:[C7H13+H]+H+;103.0742:[C5H8O2+2H]+H+;113.131:[C8H14+2H]+H+;125.1326:[C9H15+H]+H+;223.1278:[C13H21O3-2H]+;364.2855:[C23H38O3+H]+H+;377.3029:[C24H40O3]+H+;394.3161:[C24H40O4+H]+H+ UHFFFAOYSA ZHUOOEGSSFNTNP 281.0211474762611 71.0851_104.9;85.0999_214.8;87.0799_124.9;99.1169_102.4;103.0742_114.9;113.131_102.4;125.1326_114.9;223.1278_107.4;364.2855_112.4;377.3029_999.0;394.3161_99.9 11 32 1683 1683_CNP0335136 0.3762783789276779 0.5975216869498313 InChI=1S/C25H42O4/c1-19(2)11-8-12-20(3)13-9-14-21(4)15-10-17-25(6)18-16-23(28-29-25)22(5)24(26)27-7/h11,13,15,22-23H,8-10,12,14,16-18H2,1-7H3 448.0;448.0;708.0;942.0;1244.0;896.0;896.0;448.0;594.0;1539.0;954.0;796.0 2 71.0851:[C]([C])=C([C])[C];85.0999:[C]([C][C])=C([C])[C];87.0799:[C]([C])C([C])([C])[O];99.1169:[C]([C])C([C])=[C][C][C];103.0742:[C]1[C][C]OO[C]1[C];125.1326:[C]([C][C]C([C])=[C])=C([C])[C];129.0524:[C]([C])([C]([C])[O])C(=O)O[C];223.1278:[C]([C][C]C1([C])[C][C][C]([C]([C])[C]=O)OO1)=[C][C];225.1099:[C]([C][C][C]([C])OO[C][C]([C])C(=O)O[C])=[C][C];364.2855:[C]([C][C]C([C])=[C][C][C]C([C])=[C][C][C][C]([C])OO[C][C]([C])[C]O[C])=C([C])[C];377.3029:[C]([C][C]C([C])=[C][C][C]C([C])=[C][C][C]C([C])([C][C][C][C]([C])C(=O)O[C])[O])=[C][C];394.3161:[C]([C][C]C([C])=[C][C][C]C([C])=[C][C][C]C([C])([C])OO[C][C]([C])C(=O)O[C])=C([C])[C] 406.308309824 CNP0145612 C25H42O4 71.0851:[C5H9+H]+H+;85.0999:[C6H11+H]+H+;87.0799:[C5H9O+H]+H+;99.1169:[C7H12+2H]+H+;103.0742:[C5H8O2+2H]+H+;125.1326:[C9H15+H]+H+;129.0524:[C6H10O3-H]+;223.1278:[C13H19O3]+;225.1099:[C12H19O4-2H]+;364.2855:[C23H38O3+H]+H+;377.3029:[C24H39O3+H]+H+;394.3161:[C24H40O4+H]+H+ UHFFFAOYSA LCYOYORSUQYOEM 276.8426590031784 71.0851_104.9;85.0999_214.8;87.0799_124.9;99.1169_102.4;103.0742_114.9;125.1326_114.9;129.0524_134.9;223.1278_107.4;225.1099_129.9;364.2855_112.4;377.3029_999.0;394.3161_99.9 12 32 1683 1683_CNP0145612 0.3544615300618955 0.5818586733884391 InChI=1S/C25H42O4/c1-18(12-13-21-19(2)11-9-15-24(21,4)5)10-8-16-25(6)17-14-22(28-29-25)20(3)23(26)27-7/h12,20,22H,8-11,13-17H2,1-7H3 696.0;696.0;942.0;896.0;896.0;1060.0;448.0;1520.0;594.0;1072.0;1302.0;954.0;796.0 2 71.0851:[C]([C])[C]([C])[C];85.0999:[C][C][C][C]([C])[C];87.0799:[C]([C])C([C])([C])[O];99.1169:[C]([C][C])C([C])=[C][C];103.0742:[C]1[C][C]OO[C]1[C];113.131:[C]([C][C][C]([C])[C])[C][C];125.1326:[C]1[C][C]C([C])([C])[C]=C1[C];127.1471:[C]([C][C][C]([C])[C][C])[C][C];129.0524:[C]([C])([C]([C])[O])C(=O)O[C];223.1278:[C]([C][C]C1([C])[C][C][C]([C]([C])[C]=O)OO1)[C][C];364.2855:[C]([C][C]C([C])([C][C][C][C]([C])C(=O)O[C])[O])C([C])=[C][C]C(=C([C])[C])[C]([C])[C];377.3029:[C]([C][C]C([C])([C][C][C][C]([C])C(=O)O[C])[O])[C]=[C][C]C1=C([C])[C][C][C]C1([C])[C];394.3161:[C]([C][C]C1([C])[C][C][C]([C]([C])C(=O)O[C])OO1)C([C])=[C][C]C(=C([C])[C])C([C])([C])[C] 406.308309824 CNP0423905 C25H42O4 71.0851:[C5H10]+H+;85.0999:[C6H12]+H+;87.0799:[C5H9O+H]+H+;99.1169:[C7H12+2H]+H+;103.0742:[C5H8O2+2H]+H+;113.131:[C8H15+H]+H+;125.1326:[C9H15+H]+H+;127.1471:[C9H16+2H]+H+;129.0524:[C6H10O3-H]+;223.1278:[C13H20O3-H]+;364.2855:[C23H38O3+H]+H+;377.3029:[C24H39O3+H]+H+;394.3161:[C24H40O4+H]+H+ UHFFFAOYSA BMRAENRJXMJDHN 269.5857001060484 71.0851_104.9;85.0999_214.8;87.0799_124.9;99.1169_102.4;103.0742_114.9;113.131_102.4;125.1326_114.9;127.1471_169.8;129.0524_134.9;223.1278_107.4;364.2855_112.4;377.3029_999.0;394.3161_99.9 13 32 1683 1683_CNP0423905 0.35088200510205597 0.5772039749287523 InChI=1S/C25H42O4/c1-17-9-10-21-23(3,4)13-8-14-25(21,6)19(17)11-15-24(5)16-12-20(28-29-24)18(2)22(26)27-7/h18,20-21H,8-16H2,1-7H3 696.0;696.0;942.0;1144.0;896.0;1492.0;696.0;1492.0;594.0;1056.0;1302.0;954.0;796.0 2 71.0851:[C]([C])[C]([C])[C];85.0999:[C]([C][C])[C]([C])[C];87.0799:[C]([C])C([C])([C])[O];99.1169:[C]([C])C([C])([C])[C][C];103.0742:[C]1[C][C]OO[C]1[C];113.131:[C]([C][C])C([C])([C])[C][C];125.1326:[C]1[C][C][C]([C])[C]C1([C])[C];127.1471:[C]([C])[C]C([C])([C])[C][C][C];129.0524:[C]([C])([C]([C])[O])C(=O)O[C];223.1278:[C]([C][C]=[C][C])C1([C])[C][C][C]([C]([C])[C]=O)OO1;364.2855:[C]1[C]C([C])=C([C][C]C([C])([C][C][C][C]([C])C(=O)O[C])[O])[C]([C])[C]1C([C])([C])[C];377.3029:[C]1[C][C]=C([C][C]C([C])([C][C][C][C]([C])C(=O)O[C])[O])C2([C])[C][C][C]C([C])([C])[C]12;394.3161:[C]1[C][C]C([C])(C([C][C]C2([C])[C][C][C]([C]([C])C(=O)O[C])OO2)=[C][C])[C]([C])C1([C])[C] 406.308309824 CNP0188600 C25H42O4 71.0851:[C5H10]+H+;85.0999:[C6H12]+H+;87.0799:[C5H9O+H]+H+;99.1169:[C7H13+H]+H+;103.0742:[C5H8O2+2H]+H+;113.131:[C8H15+H]+H+;125.1326:[C9H16]+H+;127.1471:[C9H17+H]+H+;129.0524:[C6H10O3-H]+;223.1278:[C13H18O3]+H+;364.2855:[C23H38O3+H]+H+;377.3029:[C24H39O3+H]+H+;394.3161:[C24H40O4+H]+H+ UHFFFAOYSA DRRIVVROELVVDJ 267.4290936989811 71.0851_104.9;85.0999_214.8;87.0799_124.9;99.1169_102.4;103.0742_114.9;113.131_102.4;125.1326_114.9;127.1471_169.8;129.0524_134.9;223.1278_107.4;364.2855_112.4;377.3029_999.0;394.3161_99.9 13 32 1683 1683_CNP0188600 0.350237954022936 0.5722510993741197 InChI=1S/C25H42O4/c1-15(5-8-22(28)29-4)18-6-7-19-23-20(10-12-25(18,19)3)24(2)11-9-17(26)13-16(24)14-21(23)27/h15-21,23,26-27H,5-14H2,1-4H3 1144.0;1144.0;1492.0;1144.0;896.0;1144.0;796.0;696.0;796.0 2 71.0851:[C][C][C][C][C];85.0999:[C][C][C][C]([C])[C];87.0799:[C]([C][C]([C])[O])[C];99.1169:[C][C][C][C]([C])[C][C];103.0742:[C]([C][C])C(=O)O[C];125.1326:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;364.2855:[C]1[C][C]([C]([C])[C][C]C(=O)O[C])C2([C])[C][C][C]3[C]([C]12)[C]([C][C]([C])C3([C])[C])[O];377.3029:[C]1[C][C]([C]([C])[C][C]C(=O)O[C])C2([C])[C][C][C]3[C]([C]12)[C]([C][C]([C])C3([C])[C][C])[O];394.3161:[C]([C][C]([C])[C]C1([C])[C][C][C]2[C]([C]1[C])[C]([C][C]3[C][C]([C][C]C32[C])[O])[O])C(=O)O[C] 406.308309824 CNP0137611 C25H42O4 71.0851:[C5H9+H]+H+;85.0999:[C6H11+H]+H+;87.0799:[C5H9O+H]+H+;99.1169:[C7H13+H]+H+;103.0742:[C5H8O2+2H]+H+;125.1326:[C9H15+H]+H+;364.2855:[C23H38O3+H]+H+;377.3029:[C24H40O3]+H+;394.3161:[C24H40O4+H]+H+ UHFFFAOYSA GRQROVWZGGDYSW 265.1343364237168 71.0851_104.9;85.0999_214.8;87.0799_124.9;99.1169_102.4;103.0742_114.9;125.1326_114.9;364.2855_112.4;377.3029_999.0;394.3161_99.9 9 32 1683 1683_CNP0137611 0.3672301220981212 0.5722510993741197 InChI=1S/C25H42O4/c1-15(5-8-23(28)29-4)18-6-7-19-17-14-22(27)21-13-16(26)9-11-25(21,3)20(17)10-12-24(18,19)2/h15-22,26-27H,5-14H2,1-4H3 1144.0;1144.0;1492.0;1144.0;896.0;1144.0;796.0;696.0;796.0 2 71.0851:[C][C][C][C][C];85.0999:[C][C][C][C]([C])[C];87.0799:[C]([C][C][O])[C][C];99.1169:[C][C][C][C]([C])[C][C];103.0742:[C]([C][C])C(=O)O[C];125.1326:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;364.2855:[C]1[C][C]([C]([C])[C][C]C(=O)O[C])C2([C])[C][C][C]3[C]([C][C]([C]([C])C3([C])[C])[O])[C]12;377.3029:[C]1[C][C]([C]([C])[C][C]C(=O)O[C])C2([C])[C][C][C]3[C]([C][C]([C]([C])C3([C])[C][C])[O])[C]12;394.3161:[C]([C][C]([C])[C]C1([C])[C][C][C]2[C]([C][C]([C]3[C][C]([C][C]C23[C])[O])[O])[C]1[C])C(=O)O[C] 406.308309824 CNP0259032 C25H42O4 71.0851:[C5H9+H]+H+;85.0999:[C6H11+H]+H+;87.0799:[C5H9O+H]+H+;99.1169:[C7H13+H]+H+;103.0742:[C5H8O2+2H]+H+;125.1326:[C9H15+H]+H+;364.2855:[C23H38O3+H]+H+;377.3029:[C24H40O3]+H+;394.3161:[C24H40O4+H]+H+ UHFFFAOYSA BWDRDVHYVJQWBO 265.1343364237168 71.0851_104.9;85.0999_214.8;87.0799_124.9;99.1169_102.4;103.0742_114.9;125.1326_114.9;364.2855_112.4;377.3029_999.0;394.3161_99.9 9 32 1683 1683_CNP0259032 0.3664503716319808 0.5698728785333091 InChI=1S/C25H42O4/c1-8-17(3)22(27)29-19-15-25(7,28)20(12-11-18(9-2)16-26)24(6)14-10-13-23(4,5)21(19)24/h8-9,18-21,26,28H,2,10-16H2,1,3-7H3 696.0;696.0;1044.0;448.0;1244.0;1492.0;1144.0;696.0;796.0;1172.0;712.0 2 71.0851:[C]([C])[C]([C])[C];85.0999:[C]([C][C])[C]([C])[C];87.0799:[C](=[C])[C]([C])[C][O];99.1169:[C]([C][C])C([C])([C])[C];113.131:[C]([C][C][C][C])[C]([C])[C];125.1326:[C]1[C][C][C]([C])[C]C1([C])[C];223.1278:[C]([C])=C([C])C(=O)O[C]1[C]C([C])([C][C]([C])[C]1)[O];225.1099:[C](=[C])[C]([C][C][C]C([C])([C][C]O[C]=O)[O])[C][O];364.2855:[C]([C])=C([C])C(=O)O[C]([C])[C]1C([C])([C])[C][C][C]C1([C])[C][C][C][C]([C]=[C])[C][O];377.3029:[C]([C])=C([C])C(=O)O[C]1[C]C([C])([C]([C][C][C]([C])[C])C2([C])[C][C][C]C([C])([C])[C]12)[O];394.3161:[C]([C])=C([C])C(=O)O[C]1[C]C([C])([C]([C][C][C]([C])[C][O])C2([C])[C][C][C]C([C])([C])[C]12)[O] 406.308309824 CNP0177054 C25H42O4 71.0851:[C5H10]+H+;85.0999:[C6H12]+H+;87.0799:[C5H9O+H]+H+;99.1169:[C7H13+H]+H+;113.131:[C8H15+H]+H+;125.1326:[C9H16]+H+;223.1278:[C13H19O3]+;225.1099:[C12H19O4-2H]+;364.2855:[C23H38O3+H]+H+;377.3029:[C24H38O3+2H]+H+;394.3161:[C24H40O4+H]+H+ UHFFFAOYSA GVLOROQHCGSUDI 264.03246347810426 71.0851_104.9;85.0999_214.8;87.0799_124.9;99.1169_102.4;113.131_102.4;125.1326_114.9;223.1278_107.4;225.1099_129.9;364.2855_112.4;377.3029_999.0;394.3161_99.9 11 32 1683 1683_CNP0177054 0.37536267169743015 0.5698728785333091 InChI=1S/C25H42O4/c1-9-17(3)21(26)29-18-16-25(8,28)19(12-15-23(6,27)10-2)24(7)14-11-13-22(4,5)20(18)24/h9-10,18-20,27-28H,2,11-16H2,1,3-8H3 696.0;696.0;1044.0;448.0;1244.0;1492.0;1144.0;696.0;796.0;1172.0;712.0 2 71.0851:[C]([C])[C]([C])[C];85.0999:[C]([C][C])[C]([C])[C];87.0799:[C](=[C])C([C])([C])[O];99.1169:[C]([C][C])C([C])([C])[C];113.131:[C]([C][C][C][C])[C]([C])[C];125.1326:[C]1[C][C][C]([C])[C]C1([C])[C];223.1278:[C]([C])=C([C])C(=O)O[C]1[C]C([C])([C][C]([C])[C]1)[O];225.1099:[C](=[C])C([C])([C][C][C]C([C])([C][C]O[C]=O)[O])[O];364.2855:[C]([C])=C([C])C(=O)O[C]([C])[C]1C([C])([C])[C][C][C]C1([C])[C][C][C]C([C])([C]=[C])[O];377.3029:[C]([C])=C([C])C(=O)O[C]1[C]C([C])([C]([C][C][C]([C])[C])C2([C])[C][C][C]C([C])([C])[C]12)[O];394.3161:[C]([C])=C([C])C(=O)O[C]1[C]C([C])([C]([C][C]C([C])([C])[O])C2([C])[C][C][C]C([C])([C])[C]12)[O] 406.308309824 CNP0203829 C25H42O4 71.0851:[C5H10]+H+;85.0999:[C6H12]+H+;87.0799:[C5H9O+H]+H+;99.1169:[C7H13+H]+H+;113.131:[C8H15+H]+H+;125.1326:[C9H16]+H+;223.1278:[C13H19O3]+;225.1099:[C12H19O4-2H]+;364.2855:[C23H38O3+H]+H+;377.3029:[C24H38O3+2H]+H+;394.3161:[C24H40O4+H]+H+ UHFFFAOYSA DCILUYPDJYRJOB 264.03246347810426 71.0851_104.9;85.0999_214.8;87.0799_124.9;99.1169_102.4;113.131_102.4;125.1326_114.9;223.1278_107.4;225.1099_129.9;364.2855_112.4;377.3029_999.0;394.3161_99.9 11 32 1683 1683_CNP0203829 0.3771659269555316 0.5664377746744507 InChI=1S/C25H42O4/c1-15-8-9-25-16(2)6-7-17(25)20-22(3,12-18(15)25)10-11-23(20,4)13-19(27)21(28)24(5,29)14-26/h12,15-17,19-21,26-29H,6-11,13-14H2,1-5H3 1144.0;1508.0;1144.0;1144.0;1392.0;908.0;1508.0;1256.0;796.0;1492.0 2 71.0851:[C]([C])[C]([C])[C];87.0799:[C]([C][C]([C])[C])[O];103.0742:[C]([C][C][C])([C][O])[O];125.1326:[C][C][C]([C])[C][C][C][C][C];129.0524:[C]([C])([C](C([C])([C])[O])[O])[O];223.1278:[C]1[C]C([C])([C])[C]C1([C])[C][C]([C]([C]([C])[O])[O])[O];364.2855:[C]1[C][C]([C])C2([C][C][C]([C])[C]2)[C]1[C]3[C]([C])[C][C]C3([C])[C][C]([C]([C]([C])[O])[O])[O];377.3029:[C]1[C][C]([C])C2=[C]C3([C])[C][C]C([C])([C][C]([C](C([C])([C])[O])[O])[O])[C]3[C]([C])C12[C][C];394.3161:[C]1[C][C]([C])C2=[C]C3([C])[C][C]C([C])([C][C]([C](C([C])([C][O])[O])[O])[O])[C]3[C]([C])C12[C][C];396.3337:[C]([C][C][C])[C][C]1C([C])([C][C]C1([C])[C][C]([C](C([C])([C][O])[O])[O])[O])[C]=[C][C]([C])[C][C] 406.308309824 CNP0111921 C25H42O4 71.0851:[C5H9+H]+H+;87.0799:[C5H9O+H]+H+;103.0742:[C5H9O2+H]+H+;125.1326:[C9H16]+H+;129.0524:[C6H11O3-2H]+;223.1278:[C13H21O3-2H]+;364.2855:[C23H37O3+2H]+H+;377.3029:[C24H38O3+2H]+H+;394.3161:[C24H40O4+H]+H+;396.3337:[C24H42O4+H]+H+ UHFFFAOYSA PTEFDUPVJURSMS 262.4409174187588 71.0851_104.9;87.0799_124.9;103.0742_114.9;125.1326_114.9;129.0524_134.9;223.1278_107.4;364.2855_112.4;377.3029_999.0;394.3161_99.9;396.3337_122.4 10 32 1683 1683_CNP0111921 0.343570137659253 0.5634292146232875 InChI=1S/C25H42O4/c1-7-18(3)22(26)29-16-13-17(2)9-11-20-19(4)10-12-21-24(20,5)14-8-15-25(21,6)23(27)28/h17-18,20-21H,4,7-16H2,1-3,5-6H3,(H,27,28) 696.0;708.0;460.0;1156.0;460.0;1592.0;1144.0;1639.0;1156.0;1172.0;712.0 2 71.0851:[C][C][C]([C])[C];85.0999:[C][C][C]([C])[C][C];87.0799:[C]([C])[C]([C])[C]=O;99.1169:[C]([C][C]([C])[C][C])[C];103.0742:[C]([C])[C]([C])C(=O)[O];113.131:[C]([C])[C][C]([C])[C][C][C];125.1326:[C]([C][C][C])[C]C(=[C])[C][C];353.3199:[C]([C])[C]([C])[C]O[C][C][C]([C])[C][C][C]C1([C])[C][C][C]C([C])([C]1[C])C(=O)[O];364.2855:[C]([C])[C]([C])C(=O)O[C][C][C]([C])[C][C][C]C1([C])[C][C][C]C([C])([C]1[C][C])[C]=O;377.3029:[C]([C])[C]([C])C(=O)O[C][C][C]([C])[C][C][C]1[C][C][C][C]2C1([C])[C][C][C]C2([C])[C]=O;394.3161:[C]([C])[C]([C])C(=O)O[C][C][C]([C])[C][C][C]1[C][C][C][C]2C1([C])[C][C][C]C2([C])C(=O)[O] 406.30830982399993 CNP0109063 C25H42O4 71.0851:[C5H10]+H+;85.0999:[C6H12]+H+;87.0799:[C5H9O+H]+H+;99.1169:[C7H13+H]+H+;103.0742:[C5H9O2+H]+H+;113.131:[C8H14+2H]+H+;125.1326:[C9H15+H]+H+;353.3199:[C22H38O3+2H]+H+;364.2855:[C23H38O3+H]+H+;377.3029:[C24H38O3+2H]+H+;394.3161:[C24H40O4+H]+H+ UHFFFAOYSA WDHDQGPZLACMBC 261.0469968590107 71.0851_104.9;85.0999_214.8;87.0799_124.9;99.1169_102.4;103.0742_114.9;113.131_102.4;125.1326_114.9;353.3199_122.4;364.2855_112.4;377.3029_999.0;394.3161_99.9 11 32 1683 1683_CNP0109063 0.38511609075055053 0.5614496609795678 InChI=1S/C25H42O4/c1-16(2)12-23(28)29-19-14-24(5,6)21-11-9-18(4)20(25(21,7)15-19)10-8-17(3)13-22(26)27/h16-17,19-21H,4,8-15H2,1-3,5-7H3,(H,26,27) 796.0;1156.0;460.0;1144.0;448.0;1592.0;1144.0;1639.0;1156.0;1172.0;712.0 2 71.0851:[C][C][C]([C])[C];85.0999:[C]([C][C]([C])[C])[C];87.0799:[C]([C])([C])[C][C]=O;99.1169:[C]([C])[C]C([C])([C])[C];103.0742:[C]([C])([C])[C]C(=O)[O];113.131:C([C])([C])([C])[C][C]([C])[C];125.1326:[C]([C][C][C])[C]C(=[C])[C][C];353.3199:[C]([C][C]([C])[C][C][O])[C]C1([C])[C][C]([C]C([C])([C])[C]1[C])OC([C][C]([C])[C])=O;364.2855:[C]([C][C]([C])[C][C]=O)[C]C1([C])[C][C]([C]C([C])([C])[C]1[C][C])OC([C][C]([C])[C])=O;377.3029:[C]([C][C]([C])[C][C]=O)[C]1[C][C][C][C]2C([C])([C])[C][C]([C]C12[C])OC([C][C]([C])[C])=O;394.3161:[C]([C][C]([C])[C]C(=O)[O])[C]1[C][C][C][C]2C([C])([C])[C][C]([C]C12[C])OC([C][C]([C])[C])=O 406.30830982399993 CNP0168901 C25H42O4 71.0851:[C5H9+H]+H+;85.0999:[C6H11+H]+H+;87.0799:[C5H9O+H]+H+;99.1169:[C7H13+H]+H+;103.0742:[C5H9O2+H]+H+;113.131:[C8H14+2H]+H+;125.1326:[C9H15+H]+H+;353.3199:[C22H38O3+2H]+H+;364.2855:[C23H38O3+H]+H+;377.3029:[C24H38O3+2H]+H+;394.3161:[C24H40O4+H]+H+ UHFFFAOYSA SEOJJQMGIWXVGT 260.1298336725759 71.0851_104.9;85.0999_214.8;87.0799_124.9;99.1169_102.4;103.0742_114.9;113.131_102.4;125.1326_114.9;353.3199_122.4;364.2855_112.4;377.3029_999.0;394.3161_99.9 11 32 1683 1683_CNP0168901 0.38343389315435994 0.5607082076599801 InChI=1S/C25H42O4/c1-17(2)22(26)29-16-13-18(3)9-11-20-19(23(27)28-7)10-12-21-24(4,5)14-8-15-25(20,21)6/h10,17-18,20-21H,8-9,11-16H2,1-7H3 696.0;696.0;708.0;1144.0;448.0;1144.0;696.0;1856.0;1320.0;1044.0;1520.0;1191.0;796.0 2 71.0851:[C]([C])[C]([C])[C];85.0999:[C]([C][C])[C]([C])[C];87.0799:[C]([C][C]([C])[C])[O];99.1169:[C]([C])C([C])([C])[C][C];103.0742:[C]([C])([C])C(=O)O[C];113.131:[C]([C][C][C][C])[C]([C])[C];125.1326:[C]1[C][C][C]([C])[C]C1([C])[C];127.1471:[C]([C])[C]C([C])([C])[C][C][C];223.1278:[C]([C][C]([C])[C][C]OC([C]([C])[C])=O)[C][C][C]=O;225.1099:[C]([C][C]([C])[C][C]O[C]=O)[C]C(=[C])C(=O)O[C];364.2855:[C]([C][C]([C])[C][C]OC([C]([C])[C])=O)[C]([C][C]=O)C1([C])[C][C][C]C([C])([C])[C]1[C];377.3029:[C]([C][C]([C])[C][C]O[C][C][C])[C]1C(=[C][C][C]2C([C])([C])[C][C][C]C12[C])C(=O)O[C];394.3161:[C]([C][C]([C])[C][C]OC([C]([C])[C])=O)[C](C(=[C])C(=O)O[C])C1([C])[C][C][C]C([C])([C])[C]1 406.30830982399993 CNP0228740 C25H42O4 71.0851:[C5H10]+H+;85.0999:[C6H12]+H+;87.0799:[C5H10O]+H+;99.1169:[C7H13+H]+H+;103.0742:[C5H9O2+H]+H+;113.131:[C8H15+H]+H+;125.1326:[C9H16]+H+;127.1471:[C9H16+2H]+H+;223.1278:[C13H19O3]+;225.1099:[C12H17O4]+;364.2855:[C23H37O3+2H]+H+;377.3029:[C24H39O3+H]+H+;394.3161:[C24H40O4+H]+H+ UHFFFAOYSA LKEDBIJRCHKPBF 259.786304871857 71.0851_104.9;85.0999_214.8;87.0799_124.9;99.1169_102.4;103.0742_114.9;113.131_102.4;125.1326_114.9;127.1471_169.8;223.1278_107.4;225.1099_129.9;364.2855_112.4;377.3029_999.0;394.3161_99.9 13 32 1683 1683_CNP0228740 0.3750594330359591 0.556882486569236 InChI=1S/C28H40NO/c1-18-12-23-27(5,25-24(18)26(25,3)4)19(2)6-9-28(23)10-7-20(15-28)13-22(17-30)14-21-8-11-29-16-21/h8,11-12,16,19-20,22,24-25,30H,1,6-7,9-10,13-15,17H2,2-5H3/q+1 1144.0;1492.0;1144.0;1592.0;1592.0;1144.0;1156.0;1172.0;712.0;1756.0 2 71.0851:[C][C][C]([C])[C];85.0999:[C][C][C]([C])[C][C];87.0799:[C]([C])[C][C][C][O];99.1169:[C]([C][C][C])[C]([C])[C];113.131:[C]([C][C][C])[C]([C][C])[C];125.1326:[C]([C][C][C])[C]1[C][C][C][C]1;364.2855:[C]1[C][C]([C])C([C])(C(=[C])C12[C][C][C]([C][C]([C]C3=[C][C]=[N+]=[C]3)[C])[C]2)[C]4[C]C4([C])[C];377.3029:[C]1[C][C]([C])C2([C])C(=[C][C][C]3[C]2C3([C])[C])C14[C][C][C]([C][C]([C]C5=[C][C]=[N+]=[C]5)[C])[C]4;394.3161:[C]1[C][C]([C])C2([C])C(=[C][C][C]3[C]2C3([C])[C])C14[C][C][C]([C][C]([C]C5=[C][C]=[N+]=[C]5)[C][O])[C]4;396.3337:[C]([C][C]([C])[C]([C])[C]1[C](C(=[C])[C])C1([C])[C])[C]([C])[C][C]([C])[C][C]([C]C2=[C][C]=[N+]=[C]2)[C][O] 406.31044132009 CNP0173426 C28H40NO+ 71.0851:[C5H9+H]+H+;85.0999:[C6H11+H]+H+;87.0799:[C5H9O+H]+H+;99.1169:[C7H12+2H]+H+;113.131:[C8H14+2H]+H+;125.1326:[C9H15+H]+H+;364.2855:[C26H36N+H]+H+;377.3029:[C27H36N+2H]+H+;394.3161:[C27H38NO+H]+H+;396.3337:[C27H40NO+H]+H+ UHFFFAOYSA VPGKRLZHYMUGLC 258.0137787485415 71.0851_104.9;85.0999_214.8;87.0799_124.9;99.1169_102.4;113.131_102.4;125.1326_114.9;364.2855_112.4;377.3029_999.0;394.3161_99.9;396.3337_122.4 10 32 1683 1683_CNP0173426 0.3378718608151241 0.5560127375090291 InChI=1S/C25H42O4/c1-15(8-11-20(26)29-4)16-9-10-17-21-18(12-14-25(16,17)3)24(2)13-6-5-7-19(24)22(27)23(21)28/h15-19,21-23,27-28H,5-14H2,1-4H3 1144.0;1144.0;1492.0;1144.0;896.0;1144.0;1244.0;696.0;796.0 2 71.0851:[C][C][C][C][C];85.0999:[C][C][C][C]([C])[C];87.0799:[C][C][C][C][C][O];99.1169:[C][C][C][C]([C])[C][C];103.0742:[C]([C][C])C(=O)O[C];125.1326:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;364.2855:[C]1[C][C][C]C([C])([C]1)[C]2[C][C]C3([C])[C]([C][C][C]3[C]2[C][O])[C][C][C]C(=O)O[C];377.3029:[C]1[C][C][C]C([C])([C]1)[C]2[C][C]C3([C])[C]([C][C][C]3[C]2[C][O])[C]([C])[C][C]C(=O)O[C];394.3161:[C]1[C][C]([C]([C])[C][C]C(=O)O[C])C2([C])[C][C][C]3[C]([C]12)[C]([C]([C]([C])C3([C])[C][C])[O])[O] 406.308309824 CNP0296204 C25H42O4 71.0851:[C5H9+H]+H+;85.0999:[C6H11+H]+H+;87.0799:[C5H9O+H]+H+;99.1169:[C7H13+H]+H+;103.0742:[C5H8O2+2H]+H+;125.1326:[C9H15+H]+H+;364.2855:[C23H37O3+2H]+H+;377.3029:[C24H40O3]+H+;394.3161:[C24H40O4+H]+H+ UHFFFAOYSA RPBAJJRDQPLSHK 257.61080819910035 71.0851_104.9;85.0999_214.8;87.0799_124.9;99.1169_102.4;103.0742_114.9;125.1326_114.9;364.2855_112.4;377.3029_999.0;394.3161_99.9 9 32 1683 1683_CNP0296204 0.3630563161634059 0.5491710808883106 InChI=1S/C25H42O4/c1-17(2)12-21(27)29-16-22(3)9-5-10-23(4)20(22)7-6-18-14-25(28,15-26)19-8-11-24(18,23)13-19/h17-20,26,28H,5-16H2,1-4H3 1144.0;1156.0;460.0;460.0;1144.0;1539.0;1191.0;796.0;1492.0 2 71.0851:[C]([C][C])[C][C];85.0999:[C]([C][C])[C]([C])[C];87.0799:[C]([C])([C])[C][C]=O;103.0742:[C]([C])([C])[C]C(=O)[O];125.1326:[C]1[C][C][C]([C])[C]([C])[C]1[C];364.2855:[C]1[C][C]2[C]C([C][O])([C]3[C][C]C2([C]3)[C]([C])[C]1C([C])([C])[C]O[C][C][C]([C])[C])[O];377.3029:[C]1[C][C]2[C]C([C][O])([C]3[C][C]C2([C]3)C4([C])[C][C][C]C([C])([C]O[C][C][C][C])[C]14)[O];394.3161:[C]1[C][C]C([C])([C]([C])C1([C])[C]OC([C][C]([C])[C])=O)C23[C][C][C]([C]2)C([C][C]3)([C][O])[O];396.3337:[C]([C][C][C]C([C][O])([C]([C][C])[C])[O])[C]1C([C])([C][C][C][C]1[C])[C]OC([C][C]([C])[C])=O 406.308309824 CNP0237426 C25H42O4 71.0851:[C5H9+H]+H+;85.0999:[C6H11+H]+H+;87.0799:[C5H9O+H]+H+;103.0742:[C5H9O2+H]+H+;125.1326:[C9H15+H]+H+;364.2855:[C23H38O3+H]+H+;377.3029:[C24H39O3+H]+H+;394.3161:[C24H40O4+H]+H+;396.3337:[C24H42O4+H]+H+ UHFFFAOYSA UCPBPQDBGYEYAK 254.4409443226358 71.0851_104.9;85.0999_214.8;87.0799_124.9;103.0742_114.9;125.1326_114.9;364.2855_112.4;377.3029_999.0;394.3161_99.9;396.3337_122.4 9 32 1683 1683_CNP0237426 0.4020694152791655 0.5483903062176484 InChI=1S/C25H42O4/c1-7-18(3)23(28)29-16-24(5)13-8-14-25(6)20(19(4)10-12-21(24)25)11-9-17(2)15-22(26)27/h17-18,20-21H,4,7-16H2,1-3,5-6H3,(H,26,27) 796.0;1156.0;460.0;448.0;1144.0;1639.0;1156.0;1172.0;712.0 2 71.0851:[C][C][C]([C])[C];85.0999:[C]([C][C])[C]([C])[C];87.0799:[C]([C])[C]([C])[C]=O;103.0742:[C]([C])([C])[C]C(=O)[O];125.1326:[C]([C][C][C])[C]C(=[C])[C][C];353.3199:[C]([C])[C]([C])C(=O)O[C]C1([C])[C][C][C]C([C])([C][C][C][C]([C])[C][C][O])[C]1[C];364.2855:[C]([C])[C]([C])C(=O)O[C]C1([C])[C][C][C]C([C])([C][C][C][C]([C])[C][C]=O)[C]1[C][C];377.3029:[C]([C])[C]([C])C(=O)O[C]C1([C])[C][C][C]C2([C])[C]([C][C][C]([C])[C][C]=O)[C][C][C][C]12;394.3161:[C]([C])[C]([C])C(=O)O[C]C1([C])[C][C][C]C2([C])[C]([C][C][C]([C])[C]C(=O)[O])[C][C][C][C]12 406.308309824 CNP0365997 C25H42O4 71.0851:[C5H9+H]+H+;85.0999:[C6H11+H]+H+;87.0799:[C5H9O+H]+H+;103.0742:[C5H9O2+H]+H+;125.1326:[C9H15+H]+H+;353.3199:[C22H38O3+2H]+H+;364.2855:[C23H38O3+H]+H+;377.3029:[C24H38O3+2H]+H+;394.3161:[C24H40O4+H]+H+ UHFFFAOYSA RQWZFXGPOPKSEZ 254.07919722520097 71.0851_104.9;85.0999_214.8;87.0799_124.9;103.0742_114.9;125.1326_114.9;353.3199_122.4;364.2855_112.4;377.3029_999.0;394.3161_99.9 9 32 1683 1683_CNP0365997 0.3833766491812312 0.5243651973765421 InChI=1S/C25H42O4/c1-7-19(3)22(27)29-17-23(4)13-8-14-24(5)20(23)11-15-25(6,28)21(24)10-9-18(2)12-16-26/h7,12,20-21,26,28H,8-11,13-17H2,1-6H3 896.0;1592.0;1156.0;448.0;1592.0;1592.0;1144.0;712.0;1191.0;796.0 2 71.0851:[C][C]C([C])=[C];85.0999:[C]([C][C])[C]([C])[C];87.0799:[C]([C]=C([C])[C])[O];99.1169:[C]([C])[C]([C])[C][C][C];113.131:[C][C][C][C]([C])[C][C][C];125.1326:[C]1[C][C][C]([C])[C]([C])[C]1[C];223.1278:[C]([C])=C([C])C(=O)O[C][C]([C])[C][C][C][C]([C])[O];364.2855:[C]([C])=C([C])C(=O)O[C]C1([C])[C][C][C]C2([C])[C]1[C][C]C([C])([C]2[C][C][C][C])[O];377.3029:[C]([C]C([C])=[C][C][O])[C]1C2([C])[C][C][C]C([C])([C]O[C]C([C])=[C])[C]2[C][C]C1([C])[O];394.3161:[C]([C])=C([C])C(=O)O[C]C([C])([C])[C]1[C][C]C([C])([C]([C][C]C([C])=[C][C][O])C1([C])[C])[O] 406.308309824 CNP0143169 C25H42O4 71.0851:[C5H8+2H]+H+;85.0999:[C6H11+H]+H+;87.0799:[C5H9O+H]+H+;99.1169:[C7H12+2H]+H+;113.131:[C8H14+2H]+H+;125.1326:[C9H15+H]+H+;223.1278:[C13H21O3-2H]+;364.2855:[C23H38O3+H]+H+;377.3029:[C24H39O3+H]+H+;394.3161:[C24H40O4+H]+H+ UHFFFAOYSA INBPZKYNDOCEIN 242.94792758314853 71.0851_104.9;85.0999_214.8;87.0799_124.9;99.1169_102.4;113.131_102.4;125.1326_114.9;223.1278_107.4;364.2855_112.4;377.3029_999.0;394.3161_99.9 10 32 1683 1683_CNP0143169 0.36616895627403057 0.5243651973765421 InChI=1S/C25H42O4/c1-18(2)16-22(27)29-17-23(4)12-7-13-24(5)20(23)10-14-25(6,28)21(24)9-8-19(3)11-15-26/h11,16,20-21,26,28H,7-10,12-15,17H2,1-6H3 896.0;1592.0;1156.0;448.0;1592.0;1592.0;1144.0;712.0;1191.0;796.0 2 71.0851:[C][C]C([C])=[C];85.0999:[C]([C][C])[C]([C])[C];87.0799:[C]([C]=C([C])[C])[O];99.1169:[C]([C])[C]([C])[C][C][C];113.131:[C][C][C][C]([C])[C][C][C];125.1326:[C]1[C][C][C]([C])[C]([C])[C]1[C];223.1278:[C]([C][C][C]([C])[C]OC([C]=C([C])[C])=O)[C]([C])[O];364.2855:[C]([C][C][C])[C]1C2([C])[C][C][C]C([C])([C]OC([C]=C([C])[C])=O)[C]2[C][C]C1([C])[O];377.3029:[C]([C]C([C])=[C][C][O])[C]1C2([C])[C][C][C]C([C])([C]O[C][C]=[C][C])[C]2[C][C]C1([C])[O];394.3161:[C]([C]C([C])=[C][C][O])[C]1C([C])([C])[C]([C][C]C1([C])[O])C([C])([C])[C]OC([C]=C([C])[C])=O 406.308309824 CNP0292463 C25H42O4 71.0851:[C5H8+2H]+H+;85.0999:[C6H11+H]+H+;87.0799:[C5H9O+H]+H+;99.1169:[C7H12+2H]+H+;113.131:[C8H14+2H]+H+;125.1326:[C9H15+H]+H+;223.1278:[C13H21O3-2H]+;364.2855:[C23H38O3+H]+H+;377.3029:[C24H39O3+H]+H+;394.3161:[C24H40O4+H]+H+ UHFFFAOYSA JRRMXXZTUUZDPE 242.94792758314853 71.0851_104.9;85.0999_214.8;87.0799_124.9;99.1169_102.4;113.131_102.4;125.1326_114.9;223.1278_107.4;364.2855_112.4;377.3029_999.0;394.3161_99.9 10 32 1683 1683_CNP0292463 0.3631637786026552 0.4730224803506583 InChI=1S/C26H38N4/c1-17(2)23-11-21(12-26-28-24-8-9-27-13-25(24)29-26)18(3)10-22(23)16-30(14-19-4-5-19)15-20-6-7-20/h8-10,13,17,19-23H,4-7,11-12,14-16H2,1-3H3,(H,28,29) 696.0;1101.0;1101.0;1201.0;1101.0;1244.0;2022.0;1573.0;2452.0;796.0;2285.0 2 71.0851:[C]([C])([C])[C][C];85.0999:[C]([C])([C])[C][C][C];99.1169:[C]([C])([C])[C]([C])[C][C];113.131:[C]1[C][C]1[C][N][C][C][C];125.1326:[C]([C])([C])[C][C]([C]=[C][C])[C];127.1471:[C]1[C][C]1[C]N([C][C][C])[C];129.0524:[c]1[c][c]c([c]n1)n[c][C][C];364.2855:[C]1[C][C]1[C]N([C][C]2[C][C]2)[C][C]3[C]=C([C])[C]([C][C]3[C][C])[C]c4nc([c][c])[c]n4;377.3029:[C]1[C][C]1[C]N([C][C]2[C][C]2)[C][C]3[C]=C([C])[C]([C][C]3[C]([C])[C])[C][c]nc([c])[c][c][c];394.3161:[C]1[C][C]1[C]N([C][C][C])[C][C]2[C]=C([C])[C]([C][C]2[C]([C])[C])[C]c3nc4[c][c]n[c]c4n3;396.3337:[C]1[C][C]1[C]N([C][C]([C])[C])[C][C]2[C]=C([C])[C]([C][C]2[C]([C])[C])[C]c([n])n[c][c]n[c][c] 406.309647216 CNP0090771 C26H38N4 71.0851:[C5H10]+H+;85.0999:[C6H11+H]+H+;99.1169:[C7H13+H]+H+;113.131:[C7H12N+2H]+H+;125.1326:[C9H15+H]+H+;127.1471:[C8H14N+2H]+H+;129.0524:[C8H6N2-H]+;364.2855:[C24H34N3]+;377.3029:[C26H37N2]+;394.3161:[C25H36N4+H]+H+;396.3337:[C25H38N4+H]+H+ UHFFFAOYSA HVYDMGZREQLYCH 219.15991350377533 71.0851_104.9;85.0999_214.8;99.1169_102.4;113.131_102.4;125.1326_114.9;127.1471_169.8;129.0524_134.9;364.2855_112.4;377.3029_999.0;394.3161_99.9;396.3337_122.4 11 32 1683 1683_CNP0090771 0.3190026060080371 0.3894693614729562 InChI=1S/C25H42O4/c1-10-15(3)23(27)18(6)13-19(7)25(29)21(9)14-20(8)24(28)17(5)12-16(4)22(26)11-2/h10,12-14,17-18,21,23-25,27-29H,11H2,1-9H3 896.0;796.0;448.0;1291.0;1191.0 2 71.0851:[C]([C])=[C][C][C];87.0799:[C]([C])=C([C])[C][O];223.1278:C([C])(=[C][C]([C])[C](C([C])=[C][C]([C])[C][O])[O])[C]=O;364.2855:[C]([C])=C([C])[C]([C]([C])[C]=C([C])[C]([C]([C])[C]=C([C])[C]([C]([C])[C]=C([C])[C])[O])[O])[O];377.3029:[C]([C])[C]C([C])=[C][C]([C])[C](C([C])=[C][C]([C])[C](C([C])=[C][C]([C])[C](C([C])=[C])[O])[O])[O] 406.308309824 CNP0321380 C25H42O4 71.0851:[C5H8+2H]+H+;87.0799:[C5H9O+H]+H+;223.1278:[C13H20O3-H]+;364.2855:[C23H37O3+2H]+H+;377.3029:[C24H39O3+H]+H+ UHFFFAOYSA CNANVYFHRUYPAQ 180.44823474247568 71.0851_104.9;87.0799_124.9;223.1278_107.4;364.2855_112.4;377.3029_999.0 5 32 1683 1683_CNP0321380 0.3029036366099315 1.0 InChI=1S/C20H34O5/c1-4-5-6-7-8-9-10-11-12-13-15-20(23-3)16-14-18(24-25-20)17-19(21)22-2/h4-5,14,16,18H,6-13,15,17H2,1-3H3 448.0;796.0;348.0;942.0;348.0;1244.0;708.0;708.0;708.0 2 57.0701:[C]([C])=[C][C];67.0541:[C](=[C])[C][C][C];83.0864:[C]([C])=[C][C][C][C];103.075:[C]([C])[C][C](O[C])[O];111.117:[C]([C])=[C][C][C][C][C][C];159.033:[C]([C]C(=O)O[C])OO[C]O[C];169.0443:[C]1=[C][C]([C][C]=O)OOC1([C])O[C];197.0788:[C]([C])[C]C1([C]=[C][C]([C][C]=O)OO1)O[C];211.0945:[C]([C])[C][C]C1([C]=[C][C]([C][C]=O)OO1)O[C] 354.240624188 CNP0105610 C20H34O5 57.0701:[C4H7+H]+H+;67.0541:[C5H8-H]+;83.0864:[C6H11]+;103.075:[C5H9O2+H]+H+;111.117:[C8H15]+;159.033:[C6H9O5-2H]+;169.0443:[C8H9O4]+;197.0788:[C10H13O4]+;211.0945:[C11H15O4]+ UHFFFAOYSA KSKGQTBFDMXQNE 196.5469106383541 57.0701_617.6;67.0541_363.3;83.0864_499.5;103.075_999.0;111.117_581.2;159.033_472.3;169.0443_499.5;197.0788_472.3;211.0945_390.5 9 13 1177 1177_CNP0105610 0.7990127232543165 0.9008262446286048 InChI=1S/C20H34O5/c1-3-4-5-6-7-8-9-10-11-12-13-19(25-16(2)21)20(24)17(22)14-15-18(20)23/h14-15,17,19,22,24H,3-13H2,1-2H3 348.0;796.0;896.0;796.0;1044.0;808.0;808.0;808.0 2 57.0701:[C]([C])[C][C];83.0864:[C]([C])[C][C][C][C];103.075:[C]([C])[C]OC([C])=O;111.117:[C]([C])[C][C][C][C][C][C];159.033:C([C])(=O)O[C]C([C][O])([C]=O)[O];169.0443:[C]([C])[C](C1([C]([C]=[C]C1=O)[O])[O])[O];197.0788:[C]([C])[C][C][C](C1([C]([C]=[C]C1=O)[O])[O])[O];211.0945:[C]([C])[C][C][C][C](C1([C]([C]=[C]C1=O)[O])[O])[O] 354.240624188 CNP0266222 C20H34O5 57.0701:[C4H9]+;83.0864:[C6H12-H]+;103.075:[C5H8O2+2H]+H+;111.117:[C8H16-H]+;159.033:[C6H7O5]+;169.0443:[C8H10O4-H]+;197.0788:[C10H14O4-H]+;211.0945:[C11H16O4-H]+ UHFFFAOYSA FAHBANVBZSJAMI 177.05461540370248 57.0701_617.6;83.0864_499.5;103.075_999.0;111.117_581.2;159.033_472.3;169.0443_499.5;197.0788_472.3;211.0945_390.5 8 13 1177 1177_CNP0266222 1.0 0.8913290669103784 InChI=1S/C20H34O5/c1-3-4-5-6-7-8-9-10-11-12-13-17(22)20(24)18(23)14-15-19(20)25-16(2)21/h14-15,17,19,22,24H,3-13H2,1-2H3 348.0;796.0;1144.0;796.0;1044.0;808.0;808.0;808.0 2 57.0701:[C]([C])[C][C];83.0864:[C]([C])[C][C][C][C];103.075:[C]([C])[C][C]([C][O])[O];111.117:[C]([C])[C][C][C][C][C][C];159.033:C([C])(=O)O[C]C([C][O])([C]=O)[O];169.0443:[C]([C])[C](C1(C([C]=[C][C]1[O])=O)[O])[O];197.0788:[C]([C])[C][C][C](C1(C([C]=[C][C]1[O])=O)[O])[O];211.0945:[C]([C])[C][C][C][C](C1(C([C]=[C][C]1[O])=O)[O])[O] 354.240624188 CNP0147374 C20H34O5 57.0701:[C4H9]+;83.0864:[C6H12-H]+;103.075:[C5H9O2+H]+H+;111.117:[C8H16-H]+;159.033:[C6H7O5]+;169.0443:[C8H10O4-H]+;197.0788:[C10H14O4-H]+;211.0945:[C11H16O4-H]+ UHFFFAOYSA IRRNJKVWWBHIHN 175.18797446340164 57.0701_617.6;83.0864_499.5;103.075_999.0;111.117_581.2;159.033_472.3;169.0443_499.5;197.0788_472.3;211.0945_390.5 8 13 1177 1177_CNP0147374 0.9157336549568992 0.8739139228127777 InChI=1S/C20H34O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16(22)18-19(23)17(15-21)25-20(18)24/h17,21,23H,2-15H2,1H3 348.0;796.0;796.0;448.0;796.0;796.0;796.0 2 57.0701:[C]([C])[C][C];83.0864:[C]([C])[C][C][C][C];111.117:[C]([C])[C][C][C][C][C][C];159.033:[C]1([C][O])C(=C([C]=O)C(=O)O1)[O];169.0443:[C]([C])[C]C(C1=C([C]OC1=O)[O])=O;197.0788:[C]([C])[C][C][C]C(C1=C([C]OC1=O)[O])=O;211.0945:[C]([C])[C][C][C][C]C(C1=C([C]OC1=O)[O])=O 354.240624188 CNP0173575 C20H34O5 57.0701:[C4H9]+;83.0864:[C6H12-H]+;111.117:[C8H16-H]+;159.033:[C6H5O5+H]+H+;169.0443:[C8H7O4+H]+H+;197.0788:[C10H11O4+H]+H+;211.0945:[C11H13O4+H]+H+ UHFFFAOYSA ZEPMOPDHHDRDEK 171.76508169269647 57.0701_617.6;83.0864_499.5;111.117_581.2;159.033_472.3;169.0443_499.5;197.0788_472.3;211.0945_390.5 7 13 1177 1177_CNP0173575 0.899397520616941 0.8132893770289871 InChI=1S/C20H34O5/c1-3-4-5-6-7-8-9-10-11-12-13-17(22)20(24)18(23)14-15-19(20)25-16(2)21/h14-15,18-19,23-24H,3-13H2,1-2H3 348.0;796.0;796.0;1044.0;808.0;808.0;808.0 2 57.0701:[C]([C])[C][C];83.0864:[C]([C])[C][C][C][C];111.117:[C]([C])[C][C][C][C][C][C];159.033:C([C])(=O)O[C]C([C]=O)([C][O])[O];169.0443:[C]([C])C(C1([C]([C]=[C][C]1[O])[O])[O])=O;197.0788:[C]([C])[C][C]C(C1([C]([C]=[C][C]1[O])[O])[O])=O;211.0945:[C]([C])[C][C][C]C(C1([C]([C]=[C][C]1[O])[O])[O])=O 354.240624188 CNP0284288 C20H34O5 57.0701:[C4H9]+;83.0864:[C6H12-H]+;111.117:[C8H16-H]+;159.033:[C6H7O5]+;169.0443:[C8H10O4-H]+;197.0788:[C10H14O4-H]+;211.0945:[C11H16O4-H]+ UHFFFAOYSA LIUJFRRXKUPNPQ 159.84951451003897 57.0701_617.6;83.0864_499.5;111.117_581.2;159.033_472.3;169.0443_499.5;197.0788_472.3;211.0945_390.5 7 13 1177 1177_CNP0284288 0.8991369245336839 0.7873719556260657 InChI=1S/C20H34O5/c1-13(2)15-7-6-14(3)17-9-11-20(5,25-24-17)18(22)16(21)12-19(4,23)10-8-15/h8,10,13,15-18,21-23H,3,6-7,9,11-12H2,1-2,4-5H3 696.0;1044.0;696.0;942.0;696.0;796.0;1244.0;1244.0;1244.0 2 57.0701:[C]([C])([C])[C];67.0541:[C]=[C][C][C][C];83.0864:[C]=[C][C][C]([C])[C];103.075:[C]([C])C([C])([C][O])[O];111.117:[C]([C])[C]([C]=[C])[C]([C])[C];135.1171:[C]([C][C]=[C])[C]([C]=[C])[C]([C])[C];169.0443:[C]1[C][C]([C]=[C])OO[C]1[C]([C][O])[O];197.0788:[C]1[C][C](C(=[C])[C])OO[C]1[C]([C]([C])[O])[O];211.0945:[C][C]C(=[C])[C]1[C][C][C]([C]([C]([C])[O])[O])OO1 354.240624188 CNP0164776 C20H34O5 57.0701:[C4H8]+H+;67.0541:[C5H7]+;83.0864:[C6H10]+H+;103.075:[C5H9O2+H]+H+;111.117:[C8H14]+H+;135.1171:[C10H16-H]+;169.0443:[C8H11O4-2H]+;197.0788:[C10H15O4-2H]+;211.0945:[C11H17O4-2H]+ UHFFFAOYSA FAJGWQQSQDRLJV 154.75552540158242 57.0701_617.6;67.0541_363.3;83.0864_499.5;103.075_999.0;111.117_581.2;135.1171_381.4;169.0443_499.5;197.0788_472.3;211.0945_390.5 9 13 1177 1177_CNP0164776 0.7504566639214633 0.7270644940879809 InChI=1S/C20H34O5/c1-11(2)19(24)9-12-14(22)15(23)16-17(3,4)7-6-8-18(16,5)20(12,25)13(21)10-19/h9,11,13-16,21-25H,6-8,10H2,1-5H3 696.0;1156.0;796.0;1144.0;1144.0;1056.0;1856.0;1492.0;1056.0 2 57.0701:[C]([C])([C])[C];67.0541:[C]([C])([C])[C][C];83.0864:[C]([C][C])[C]([C])[C];103.075:[C]([C])[C]([C][C][O])[O];111.117:[C]1[C][C][C]([C])[C][C]1[C];135.1171:[C]1[C][C][C]([C])[C]([C])C1([C])[C];169.0443:[C]1([C]C([C][O])([C]([C])[C][C]1[O])[O])[O];197.0788:C1(=[C])[C]([C]([C][C]([C])C1([C]([C])[O])[O])[O])[O];211.0945:[C]([C])([C])C1([C]=C([C]([C][O])[O])[C]([C][C]1)[O])[O] 354.240624188 CNP0175561 C20H34O5 57.0701:[C4H8]+H+;67.0541:[C5H8-H]+;83.0864:[C6H12-H]+;103.075:[C5H9O2+H]+H+;111.117:[C8H13+H]+H+;135.1171:[C10H15]+;169.0443:[C8H11O4-2H]+;197.0788:[C10H14O4-H]+;211.0945:[C11H15O4]+ UHFFFAOYSA FDXPHMAKJTXNBV 142.90228014783048 57.0701_617.6;67.0541_363.3;83.0864_499.5;103.075_999.0;111.117_581.2;135.1171_381.4;169.0443_499.5;197.0788_472.3;211.0945_390.5 9 13 1177 1177_CNP0175561 0.9016203155233087 0.7098409810600086 InChI=1S/C20H34O5/c1-15(21)13-11-9-7-5-3-4-6-8-10-12-14-17-18(19(22)23)16(2)20(24)25-17/h16-18H,3-14H2,1-2H3,(H,22,23) 696.0;1256.0;796.0;796.0;796.0;796.0;796.0 2 57.0701:[C]([C])[C][C];67.0541:[C]([C])[C][C][C];83.0864:[C]([C])[C][C][C][C];111.117:[C]([C][C])[C][C][C][C][C];169.0443:[C]([C])[C][C]1[C]([C]C(=O)O1)C(=O)[O];197.0788:[C]([C])[C][C][C][C]1[C]([C]C(=O)O1)C(=O)[O];211.0945:[C]([C])[C][C][C][C][C]1[C]([C]C(=O)O1)C(=O)[O] 354.240624188 CNP0124147 C20H34O5 57.0701:[C4H8]+H+;67.0541:[C5H9-2H]+;83.0864:[C6H12-H]+;111.117:[C8H16-H]+;169.0443:[C8H10O4-H]+;197.0788:[C10H14O4-H]+;211.0945:[C11H16O4-H]+ UHFFFAOYSA GITAQGNGLWXMTE 139.51705187184308 57.0701_617.6;67.0541_363.3;83.0864_499.5;111.117_581.2;169.0443_499.5;197.0788_472.3;211.0945_390.5 7 13 1177 1177_CNP0124147 0.7052507230765823 0.7086363276952786 InChI=1S/C20H34O5/c1-2-3-4-5-6-7-10-16-17(19(23)14-18(16)22)13-12-15(21)9-8-11-20(24)25/h6-7,12-13,15-19,21-23H,2-5,8-11,14H2,1H3,(H,24,25) 348.0;796.0;696.0;896.0;348.0;1156.0;1244.0;1056.0 2 57.0701:[C]([C])[C][C];67.0541:[C]([C])[C][C]=[C];83.0864:[C]([C])[C][C][C]=[C];103.075:[C]1[C][C]([C][C]1[O])[O];111.117:[C]([C])[C][C][C][C]=[C][C];135.1171:[C]([C])[C][C][C][C]=[C][C][C][C];197.0788:[C]([C][C]C(=O)[O])[C]([C]=[C][C][C][C][O])[O];211.0945:[C]([C][C]C(=O)[O])[C][C]=[C][C][C]([C][C][O])[O] 354.240624188 CNP0345908 C20H34O5 57.0701:[C4H9]+;67.0541:[C5H8-H]+;83.0864:[C6H10]+H+;103.075:[C5H8O2+2H]+H+;111.117:[C8H15]+;135.1171:[C10H16-H]+;197.0788:[C10H15O4-2H]+;211.0945:[C11H15O4]+ UHFFFAOYSA RZCPXIZGLPAGEV 139.28028097461532 57.0701_617.6;67.0541_363.3;83.0864_499.5;103.075_999.0;111.117_581.2;135.1171_381.4;197.0788_472.3;211.0945_390.5 8 13 1177 1177_CNP0345908 0.980603081836116 0.702144923986726 InChI=1S/C20H34O5/c1-5-12(2)11-24-16-9-15(10-21)8-6-7-13(3)18(22)19-17(16)14(4)20(23)25-19/h7,12,14-19,21-22H,5-6,8-11H2,1-4H3 348.0;796.0;1244.0;1144.0;1256.0;1244.0;1056.0;1044.0 2 57.0701:[C]([C])[C][C];67.0541:[C]([C][C])=[C][C];83.0864:[C]([C][C][C])=[C][C];103.075:[C]([C][C]O[C])[C][O];111.117:[C]([C][C][C]([C])[C])=[C][C];169.0443:[C]1([C])[C]([C]O[C])[C]([C][O])OC1=O;197.0788:C([C])(=[C])[C]([C]1[C]([C]([C])C(=O)O1)[C][O])[O];211.0945:C([C])(=[C])[C]([C]1[C]([C]([C])C(=O)O1)[C]O[C])[O] 354.240624188 CNP0109165 C20H34O5 57.0701:[C4H9]+;67.0541:[C5H8-H]+;83.0864:[C6H8+2H]+H+;103.075:[C5H9O2+H]+H+;111.117:[C8H12+2H]+H+;169.0443:[C8H11O4-2H]+;197.0788:[C10H13O4]+;211.0945:[C11H15O4]+ UHFFFAOYSA IWFZPNVCTDXDMP 138.00441562999293 57.0701_617.6;67.0541_363.3;83.0864_499.5;103.075_999.0;111.117_581.2;169.0443_499.5;197.0788_472.3;211.0945_390.5 8 13 1177 1177_CNP0109165 0.8816989881275796 0.6885758355211765 InChI=1S/C20H34O5/c1-14(2)17(8-7-16(4)21)10-11-20(5,25)13-18(22)12-15(3)6-9-19(23)24/h10-12,14,17-18,22,25H,6-9,13H2,1-5H3,(H,23,24) 696.0;696.0;696.0;1060.0;696.0;1291.0;1160.0;796.0 2 57.0701:[C]([C])([C])[C];67.0541:[C][C]C([C])=[C];83.0864:[C]=[C][C][C]([C])[C];103.075:[C]([C]C([C])([C])[O])[O];111.117:[C]([C])[C]([C]=[C])[C]([C])[C];135.1171:[C]([C][C][C])[C]([C]=[C])[C]([C])[C];197.0788:[C]([C][C]=[C][C]([C]C([C])([C])[O])[O])C(=O)[O];211.0945:[C]([C][C]=[C][C]([C]C([C])([C]=[C])[O])[O])C(=O)[O] 354.240624188 CNP0383935 C20H34O5 57.0701:[C4H8]+H+;67.0541:[C5H7]+;83.0864:[C6H10]+H+;103.075:[C5H9O2+H]+H+;111.117:[C8H14]+H+;135.1171:[C10H17-2H]+;197.0788:[C10H15O4-2H]+;211.0945:[C11H16O4-H]+ UHFFFAOYSA UUPXPGYKZYACRW 135.33745321191066 57.0701_617.6;67.0541_363.3;83.0864_499.5;103.075_999.0;111.117_581.2;135.1171_381.4;197.0788_472.3;211.0945_390.5 8 13 1177 1177_CNP0383935 0.9017193165223623 0.6814481598511928 InChI=1S/C20H34O5/c1-11(2)9-15(21)25-14-10-13(5)16(22)18(23)19(6)7-8-20(24,12(3)4)17(14)19/h11-12,14,16-18,22-24H,5,7-10H2,1-4,6H3 348.0;1156.0;1056.0;460.0;1244.0;1044.0;1044.0 2 57.0701:[C]([C])([C])[C];67.0541:[C]([C])([C])[C][C];83.0864:[C]([C])[C][C]([C])[C];103.075:[C]([C])([C])[C]C(=O)[O];169.0443:C(=[C])([C][C]OC([C])=O)[C]([C][O])[O];197.0788:C1(=[C])[C][C]([C][C]([C])[C]([C]1[O])[O])O[C]=O;211.0945:C1(=[C])[C][C]([C][C]([C])[C]([C]1[O])[O])OC([C])=O 354.240624188 CNP0204264 C20H34O5 57.0701:[C4H9]+;67.0541:[C5H8-H]+;83.0864:[C6H10]+H+;103.075:[C5H9O2+H]+H+;169.0443:[C8H11O4-2H]+;197.0788:[C10H13O4]+;211.0945:[C11H15O4]+ UHFFFAOYSA BABPDNOTIHMCNF 133.9365305789432 57.0701_617.6;67.0541_363.3;83.0864_499.5;103.075_999.0;169.0443_499.5;197.0788_472.3;211.0945_390.5 7 13 1177 1177_CNP0204264 0.7974472749870105 0.672261172311121 InChI=1S/C20H34O5/c1-14(17(21)23-6)15-8-12-19(4,25-24-15)13-9-16-18(2,3)10-7-11-20(16,5)22/h9,14-15,22H,7-8,10-13H2,1-6H3 696.0;1044.0;796.0;896.0;1056.0;708.0;1160.0;1044.0 2 57.0701:[C]([C])([C])[C];67.0541:[C](=[C])[C]([C])[C];83.0864:[C]([C][C])[C]([C])[C];103.075:[C]1[C][C]OO[C]1[C];111.117:[C]([C][C][C][C])[C]([C])[C];135.1171:[C]1[C][C][C]([C])C(=[C])C1([C])[C];197.0788:[C]1[C][C]([C]C(=O)O[C])OOC1([C])[C][C];211.0945:[C]1[C][C]([C]C(=O)O[C])OOC1([C])[C][C]=[C] 354.240624188 CNP0436260 C20H34O5 57.0701:[C4H8]+H+;67.0541:[C5H7]+;83.0864:[C6H12-H]+;103.075:[C5H8O2+2H]+H+;111.117:[C8H14]+H+;135.1171:[C10H15]+;197.0788:[C10H15O4-2H]+;211.0945:[C11H15O4]+ UHFFFAOYSA YPJYPALXYRADAE 132.13085655986904 57.0701_617.6;67.0541_363.3;83.0864_499.5;103.075_999.0;111.117_581.2;135.1171_381.4;197.0788_472.3;211.0945_390.5 8 13 1177 1177_CNP0436260 0.772109989916295 0.6526217192291555 InChI=1S/C21H30N4O/c1-14(2)11-18-16-5-4-6-17-20(16)15(13-22-17)12-19(23-18)21(26)25-9-7-24(3)8-10-25/h4-6,13-14,18-19,22-23H,7-12H2,1-3H3 348.0;2141.0;2241.0;1058.0;753.0;753.0 2 57.0701:[C]([C])([C])[C];83.0864:[C]([C])([C])[C][C][c];135.1171:[c]([c][c])c([C][C][C]([C])[C])[c];169.0443:[c]1[c][c]c2c(c([C][C][C]=O)[c]n2)[c]1;197.0788:[c]1[c][c]c2c3c([C][C]([C]=O)[N][C]c13)[c]n2;211.0945:[c]1[c][c]c2c3c([C][C]([C]=O)[N][C]([C])c13)[c]n2 354.24196158 CNP0220563 C21H30N4O 57.0701:[C4H9]+;83.0864:[C6H10]+H+;135.1171:[C10H13+H]+H+;169.0443:[C11H8NO-H]+;197.0788:[C12H10N2O-H]+;211.0945:[C13H12N2O-H]+ UHFFFAOYSA BYMXISHXKNUNFZ 128.27078272998182 57.0701_617.6;83.0864_499.5;135.1171_381.4;169.0443_499.5;197.0788_472.3;211.0945_390.5 6 13 1177 1177_CNP0220563 0.5325452688681476 0.6236576864001159 InChI=1S/C20H34O5/c1-12(13(22)11-21)7-8-14-19(4)10-6-9-18(2,3)16(19)15(23)17(24)20(14,5)25/h7-8,13-17,21-25H,1,6,9-11H2,2-5H3 696.0;1144.0;796.0;1508.0;1044.0;1056.0;1244.0;1156.0 2 57.0701:[C]([C])([C])[C];67.0541:[C](=[C][C]=[C])[C];83.0864:[C]([C][C])[C]([C])[C];103.075:[C]([C])C([C])([C][O])[O];111.117:[C]([C][C][C][C])[C]([C])[C];135.1171:[C]1[C][C][C]([C])[C]([C])C1([C])[C];197.0788:[C](=[C]C(=[C])[C][O])[C]C([C])([C]([C][O])[O])[O];211.0945:[C](=[C]C(=[C])[C]([C])[O])[C]C([C])([C]([C][O])[O])[O] 354.240624188 CNP0256357 C20H34O5 57.0701:[C4H8]+H+;67.0541:[C5H5+H]+H+;83.0864:[C6H12-H]+;103.075:[C5H8O2+2H]+H+;111.117:[C8H15]+;135.1171:[C10H15]+;197.0788:[C10H15O4-2H]+;211.0945:[C11H16O4-H]+ UHFFFAOYSA VJXXTZUXTRIHAZ 122.5779915578062 57.0701_617.6;67.0541_363.3;83.0864_499.5;103.075_999.0;111.117_581.2;135.1171_381.4;197.0788_472.3;211.0945_390.5 8 13 1177 1177_CNP0256357 0.8438841072396491 0.5871222008781554 InChI=1S/C20H34O5/c1-18(2)6-5-7-19(3)10-8-12(21)14-16(23)25-17(24)20(14,4)11(10)9-13(22)15(18)19/h10-17,21-24H,5-9H2,1-4H3 696.0;1244.0;796.0;1604.0;1144.0;1156.0;1244.0;1056.0 2 57.0701:[C]([C])([C])[C];67.0541:[C]([C][C])[C][C];83.0864:[C]([C][C])[C]([C])[C];103.075:[C]([C][O])([C][O])[C][C];111.117:[C]1[C][C][C]([C])[C][C]1[C];135.1171:[C]1[C][C][C]([C])[C]([C])C1([C])[C];169.0443:[C]1[C][C]([C]2[C]([O])O[C]([C]2[C]1)[O])[O];211.0945:[C]1[C][C][C]2[C]([O])O[C](C2([C])[C]1[C][C][O])[O] 354.240624188 CNP0018503 C20H34O5 57.0701:[C4H8]+H+;67.0541:[C5H9-2H]+;83.0864:[C6H12-H]+;103.075:[C5H8O2+2H]+H+;111.117:[C8H13+H]+H+;135.1171:[C10H16-H]+;169.0443:[C8H11O4-2H]+;211.0945:[C11H15O4]+ UHFFFAOYSA SXRHSSLWAAMTJK 115.39705474979256 57.0701_617.6;67.0541_363.3;83.0864_499.5;103.075_999.0;111.117_581.2;135.1171_381.4;169.0443_499.5;211.0945_390.5 8 13 1177 1177_CNP0018503 0.6139857174801951 0.5686579279017158 InChI=1S/C20H34O5/c1-13-6-5-10-20(4,24)17-12-15(14(2)18(22)25-17)9-11-19(3,23)16(21)8-7-13/h6,14-17,21,23-24H,5,7-12H2,1-4H3 1060.0;796.0;696.0;696.0;1256.0;1244.0;1244.0 2 57.0701:[C][C][C][C];67.0541:[C][C]C([C])=[C];83.0864:[C]([C][C])=C([C])[C];103.075:[C]([C])(C([C])([C])[O])[O];111.117:[C]([C][C][C][C])=C([C])[C];197.0788:[C]([C][C]1[C][C]OC([C]1)=O)C([C])([C][O])[O];211.0945:[C]([C][C]1[C][C]([C]([C])[O])OC([C]1)=O)[C]([C])[O] 354.240624188 CNP0302513 C20H34O5 57.0701:[C4H7+H]+H+;67.0541:[C5H8-H]+;83.0864:[C6H10]+H+;103.075:[C5H10O2]+H+;111.117:[C8H12+2H]+H+;197.0788:[C10H15O4-2H]+;211.0945:[C11H17O4-2H]+ UHFFFAOYSA FZQSMOGFOFEWKN 111.76795893909012 57.0701_617.6;67.0541_363.3;83.0864_499.5;103.075_999.0;111.117_581.2;197.0788_472.3;211.0945_390.5 7 13 1177 1177_CNP0302513 0.9469499357191495 0.5676844834585089 InChI=1S/C20H34O5/c1-2-3-8-12-17(21)13-9-6-4-5-7-10-14-18(22)19(23)15-11-16-20(24)25/h4-7,10,14,17-19,21-23H,2-3,8-9,11-13,15-16H2,1H3,(H,24,25) 348.0;696.0;708.0;796.0;708.0;908.0;712.0 2 57.0701:[C]([C])[C][C];67.0541:[C]([C]=[C][C])=[C];83.0864:[C]([C])[C][C][C][C];103.075:[C]([C][C])[C]([C][O])[O];111.117:[C]([C])[C][C][C][C][C][C];135.1171:[C]([C])[C][C][C][C][C][C][C]=[C];211.0945:[C]([C])=[C][C]=[C][C]([C]([C][C][C]C(=O)[O])[O])[O] 354.240624188 CNP0313621 C20H34O5 57.0701:[C4H9]+;67.0541:[C5H6]+H+;83.0864:[C6H10]+H+;103.075:[C5H9O2+H]+H+;111.117:[C8H15]+;135.1171:[C10H17-2H]+;211.0945:[C11H16O4-H]+ UHFFFAOYSA WRFBDEURXXFJRY 111.57663144109974 57.0701_617.6;67.0541_363.3;83.0864_499.5;103.075_999.0;111.117_581.2;135.1171_381.4;211.0945_390.5 7 13 1177 1177_CNP0313621 0.7850727064802648 0.5172370257221414 InChI=1S/C20H34O5/c1-14-8-7-10-18(3,4)20(14,22)13-12-19(5)11-9-16(24-25-19)15(2)17(21)23-6/h15-16,22H,1,7-13H2,2-6H3 696.0;796.0;796.0;896.0;696.0;708.0;1156.0 2 57.0701:[C]([C])([C])[C];67.0541:[C]([C][C])[C]=[C];83.0864:[C][C][C][C]([C])[C];103.075:[C]1[C][C]OO[C]1[C];111.117:[C]([C][C][C]([C])[C])[C]=[C];135.1171:[C]1[C][C]C([C])([C])[C]([C])C1=[C];211.0945:[C]1[C][C]([C]([C])[C]=O)OOC1([C])[C][C][C][O] 354.240624188 CNP0255906 C20H34O5 57.0701:[C4H8]+H+;67.0541:[C5H8-H]+;83.0864:[C6H12-H]+;103.075:[C5H8O2+2H]+H+;111.117:[C8H14]+H+;135.1171:[C10H15]+;211.0945:[C11H16O4-H]+ UHFFFAOYSA OHYYIYQJXHASNH 101.66133947345776 57.0701_617.6;67.0541_363.3;83.0864_499.5;103.075_999.0;111.117_581.2;135.1171_381.4;211.0945_390.5 7 13 1177 1177_CNP0255906 0.643983309154066 0.5137763096112277 InChI=1S/C20H34O5/c1-12(2)20-9-8-18(4,25-20)15-6-7-17(3,23-15)13(21)10-16-19(5,24-16)14(22)11-20/h12-16,21-22H,6-11H2,1-5H3 1504.0;1516.0;1404.0;1504.0;1416.0;1244.0;1244.0 2 57.0701:[C][C][C][C];67.0541:[C]([C])[C]([C])[C];83.0864:[C]([C])([C])[C]([C])[C];103.075:[C]([C])(C([C])([C])[O])[O];111.117:[C]([C][C][C])[C][C]([C])[C];197.0788:[C]1[C][C]O[C]1[C]([C][C]2C([C])([C][O])O2)[O];211.0945:[C]1[C][C]O[C]1[C]([C][C]2C([C])([C]([C])[O])O2)[O] 354.240624188 CNP0077723 C20H34O5 57.0701:[C4H7+H]+H+;67.0541:[C5H8-H]+;83.0864:[C6H11]+;103.075:[C5H9O2+H]+H+;111.117:[C8H14]+H+;197.0788:[C10H15O4-2H]+;211.0945:[C11H17O4-2H]+ UHFFFAOYSA FWUKIAFAAFHKRT 100.98114641326129 57.0701_617.6;67.0541_363.3;83.0864_499.5;103.075_999.0;111.117_581.2;197.0788_472.3;211.0945_390.5 7 13 1177 1177_CNP0077723 0.5812577712596688 0.5063572048467324 InChI=1S/C20H34O5/c1-13-6-5-10-19(3,24)17(22)12-15-9-11-20(4,16(21)8-7-13)25-18(23)14(15)2/h6,14-17,21-22,24H,5,7-12H2,1-4H3 1060.0;796.0;696.0;696.0;1244.0;1244.0 2 57.0701:[C][C][C][C];67.0541:[C][C]C([C])=[C];83.0864:[C]([C][C])=C([C])[C];103.075:[C]([C])C([C])([C][O])[O];197.0788:[C]1[C][C]([C][C][O])[C]C(=O)OC1([C])[C][O];211.0945:[C]1[C][C]([C][C]([C]([C])[O])[O])[C]C(=O)O[C]1[C] 354.240624188 CNP0274877 C20H34O5 57.0701:[C4H7+H]+H+;67.0541:[C5H8-H]+;83.0864:[C6H10]+H+;103.075:[C5H10O2]+H+;197.0788:[C10H15O4-2H]+;211.0945:[C11H17O4-2H]+ UHFFFAOYSA JYRNLNBXLZDLIM 99.52294429209746 57.0701_617.6;67.0541_363.3;83.0864_499.5;103.075_999.0;197.0788_472.3;211.0945_390.5 6 13 1177 1177_CNP0274877 0.952529031109339 0.5058760530143378 InChI=1S/C20H34O5/c1-14(2)5-8-17(23)16(4)7-9-18(24)20(13-22)19(25-20)10-6-15(3)11-12-21/h5,7,11,17-19,21-24H,6,8-10,12-13H2,1-4H3 448.0;708.0;808.0;896.0;1172.0;708.0;1160.0 2 57.0701:C([C])([C])=[C];67.0541:[C][C]=C([C])[C];83.0864:[C][C]C([C])=[C][C];103.075:[C]([C])[C]1[C]([C][O])O1;111.117:[C]([C]=C([C])[C])[C][C][C];135.1171:[C]([C]=C([C])[C])[C]C([C])=[C][C];211.0945:[C]([C])[C](C([C])=[C][C][C](C1([C][O])[C]O1)[O])[O] 354.240624188 CNP0167574 C20H34O5 57.0701:[C4H7+H]+H+;67.0541:[C5H7]+;83.0864:[C6H9+H]+H+;103.075:[C5H8O2+2H]+H+;111.117:[C8H12+2H]+H+;135.1171:[C10H15]+;211.0945:[C11H17O4-2H]+ UHFFFAOYSA AQSPUIOEGRVAJI 99.42837538589232 57.0701_617.6;67.0541_363.3;83.0864_499.5;103.075_999.0;111.117_581.2;135.1171_381.4;211.0945_390.5 7 13 1177 1177_CNP0167574 0.8773197883135995 0.5017665787543477 InChI=1S/C20H34O5/c1-10(2)12-7-6-11(3)14-15(12)18-19(4,23)9-8-13(21)20(5,24)17(22)16(14)25-18/h10,12-18,21-24H,3,6-9H2,1-2,4-5H3 696.0;1044.0;796.0;696.0;696.0;796.0;1492.0 2 57.0701:[C]([C])([C])[C];67.0541:[C]([C][C]=[C])[C];83.0864:[C]([C])[C][C]([C])[C];103.075:[C][C][C]([C]([C])[O])[O];111.117:[C]([C][C]=[C])[C][C]([C])[C];135.1171:[C]1[C]C(=[C])[C][C][C]1[C]([C])[C];211.0945:[C](=[C])[C]1[C][C]([C]([C])[O])O[C]1[C]([C]([C])[O])[O] 354.240624188 CNP0140375 C20H34O5 57.0701:[C4H8]+H+;67.0541:[C5H7]+;83.0864:[C6H12-H]+;103.075:[C5H10O2]+H+;111.117:[C8H14]+H+;135.1171:[C10H16-H]+;211.0945:[C11H16O4-H]+ UHFFFAOYSA ZBHQGPTZWGGKBC 98.62067091574342 57.0701_617.6;67.0541_363.3;83.0864_499.5;103.075_999.0;111.117_581.2;135.1171_381.4;211.0945_390.5 7 13 1177 1177_CNP0140375 0.6932592218441037 0.4890950090396688 InChI=1S/C21H30N4O/c1-24(2)19-10-8-17(9-11-19)20-22-23-21(26-20)18-12-13-25(15-18)14-16-6-4-3-5-7-16/h8-11,16,18H,3-7,12-15H2,1-2H3 696.0;1201.0;348.0;1861.0;1158.0;1115.0 2 57.0701:[C][C][C][C];67.0541:[C]([C])[C]([C])[C];83.0864:[C]1[C][C][C][C][C]1;159.033:[c]1[c]c([c][c]c1[N][C])-c(n[n])o;169.0443:[c]1[c]c([c][c][c]1)-c2nnc([C][C])o2;197.0788:[c]1[c]c([c][c][c]1)-c2nnc([C]([C][C])[C])o2 354.24196158 CNP0188144 C21H30N4O 57.0701:[C4H8]+H+;67.0541:[C5H9-2H]+;83.0864:[C6H11]+;159.033:[C8H7N3O-2H]+;169.0443:[C10H7N2O-2H]+;197.0788:[C12H11N2O-2H]+ UHFFFAOYSA QOYXDWGHTCQSSH 96.13011303538477 57.0701_617.6;67.0541_363.3;83.0864_499.5;159.033_472.3;169.0443_499.5;197.0788_472.3 6 13 1177 1177_CNP0188144 0.4717456548725764 0.4596326007163072 InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,15-17,19,21,23H,2-11,14H2,1H3,(H,24,25) 348.0;896.0;696.0;448.0;808.0;1244.0 2 57.0701:[C]([C])[C][C];67.0541:[C]([C][C])[C][C];83.0864:[C]([C][C][C])[C][C];103.075:[C]([C])[C][C]C(=O)[O];111.117:[C]([C])[C][C][C][C][C]=[C];211.0945:[C]([C][C][C][C]([C][C][O])[C]=O)[C][C]C(=O)[O] 354.240624188 CNP0260229 C20H34O5 57.0701:[C4H9]+;67.0541:[C5H9-2H]+;83.0864:[C6H11]+;103.075:[C5H9O2+H]+H+;111.117:[C8H13+H]+H+;211.0945:[C11H17O4-2H]+ UHFFFAOYSA GMVPRGQOIOIIMI 90.33936769946231 57.0701_617.6;67.0541_363.3;83.0864_499.5;103.075_999.0;111.117_581.2;211.0945_390.5 6 13 1177 1177_CNP0260229 0.9147555708863373 0.4495427706606884 InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h16-17,19,23H,2-14H2,1H3,(H,24,25) 348.0;896.0;696.0;448.0;1091.0;1244.0 2 57.0701:[C]([C])[C][C];67.0541:[C]([C][C])[C][C];83.0864:[C]([C][C][C])[C][C];103.075:[C]([C])[C][C]C(=O)[O];111.117:[C]([C])[C][C][C][C][C][C];211.0945:[C]([C][C][C][C]([C][C][O])[C]=O)[C][C]C(=O)[O] 354.240624188 CNP0081824 C20H34O5 57.0701:[C4H9]+;67.0541:[C5H9-2H]+;83.0864:[C6H11]+;103.075:[C5H9O2+H]+H+;111.117:[C8H15]+;211.0945:[C11H17O4-2H]+ UHFFFAOYSA CDUVSQMTLOYKTR 88.35624277316442 57.0701_617.6;67.0541_363.3;83.0864_499.5;103.075_999.0;111.117_581.2;211.0945_390.5 6 13 1177 1177_CNP0081824 0.5752043871564578 0.4495427706606884 InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h16-18,22H,2-14H2,1H3,(H,24,25) 348.0;896.0;696.0;448.0;1091.0;1244.0 2 57.0701:[C]([C])[C][C];67.0541:[C]([C][C])[C][C];83.0864:[C]([C][C][C])[C][C];103.075:[C]([C])[C][C]C(=O)[O];111.117:[C]([C])[C][C][C][C][C][C];211.0945:[C]([C][C][C][C]([C][C]=O)[C][O])[C][C]C(=O)[O] 354.240624188 CNP0115850 C20H34O5 57.0701:[C4H9]+;67.0541:[C5H9-2H]+;83.0864:[C6H11]+;103.075:[C5H9O2+H]+H+;111.117:[C8H15]+;211.0945:[C11H17O4-2H]+ UHFFFAOYSA WTCAXDJXNVRHRC 88.35624277316442 57.0701_617.6;67.0541_363.3;83.0864_499.5;103.075_999.0;111.117_581.2;211.0945_390.5 6 13 1177 1177_CNP0115850 0.572445786423851 0.4373940314037148 InChI=1S/C20H34O5/c1-18(2)15-6-9-20(12-25-20)16(19(15,3)8-7-17(18)24)5-4-13(10-21)14(23)11-22/h4,14-17,21-24H,5-12H2,1-3H3 1256.0;1156.0;1056.0;896.0;1392.0;1156.0;1592.0 2 57.0701:[C]([C])([C])[C];67.0541:[C]([C])[C]([C])[C];83.0864:[C][C][C][C]([C])[C];103.075:[C][C]=[C][C]([C][O])[O];111.117:[C][C][C]([C]([C])[C])[C][C];135.1171:[C]1[C][C]C([C])([C])[C]([C])[C]1[C];211.0945:[C]([C]=C([C][O])[C]([C][O])[O])[C]([C][C])[C]1[C]O1 354.2406241879999 CNP0358417 C20H34O5 57.0701:[C4H6+2H]+H+;67.0541:[C5H8-H]+;83.0864:[C6H10]+H+;103.075:[C5H8O2+2H]+H+;111.117:[C8H14]+H+;135.1171:[C10H16-H]+;211.0945:[C11H17O4-2H]+ UHFFFAOYSA HRMHMCUCLIJENU 85.96844560405538 57.0701_617.6;67.0541_363.3;83.0864_499.5;103.075_999.0;111.117_581.2;135.1171_381.4;211.0945_390.5 7 13 1177 1177_CNP0358417 0.8732648530863681 0.4158924362140899 InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,16-19,22-23H,2-3,5-6,8-14H2,1H3,(H,24,25) 348.0;696.0;796.0;896.0;1091.0;1244.0 2 57.0701:[C]([C])[C][C];67.0541:[C]([C]=[C])[C][C];83.0864:[C]([C]=[C][C])[C][C];103.075:[C]1[C][C]([C][C]1[O])[O];111.117:[C]([C])[C][C][C][C][C][C];211.0945:[C]([C]=[C][C][C]([C][C][O])[C][O])[C][C]C(=O)[O] 354.240624188 CNP0212610 C20H34O5 57.0701:[C4H9]+;67.0541:[C5H7]+;83.0864:[C6H9+H]+H+;103.075:[C5H8O2+2H]+H+;111.117:[C8H15]+;211.0945:[C11H17O4-2H]+ UHFFFAOYSA VKTIONYPMSCHQI 81.7423734957381 57.0701_617.6;67.0541_363.3;83.0864_499.5;103.075_999.0;111.117_581.2;211.0945_390.5 6 13 1177 1177_CNP0212610 0.9001964889850781 0.3705037128317844 InChI=1S/C20H34O5/c1-13(2)16-9-7-15(8-10-16)6-4-5-14(3)11-24-20-19(23)18(22)17(21)12-25-20/h7,14,16-23H,1,4-6,8-12H2,2-3H3 696.0;796.0;696.0;1144.0;896.0;348.0 2 57.0701:[C]([C])[C][C];67.0541:C(=[C])([C])[C][C];83.0864:C(=[C])([C])[C]([C])[C];103.075:[C]([C])[C]O[C]O[C];111.117:[C]([C])C1=[C][C][C][C][C]1;135.1171:[C]1[C]=C([C])[C][C][C]1C(=[C])[C] 354.2406241879999 CNP0245889 C20H34O5 57.0701:[C4H8]+H+;67.0541:[C5H8-H]+;83.0864:[C6H10]+H+;103.075:[C5H9O2+H]+H+;111.117:[C8H12+2H]+H+;135.1171:[C10H15]+ UHFFFAOYSA GURCFOSKFBVVCE 72.82136013712713 57.0701_617.6;67.0541_363.3;83.0864_499.5;103.075_999.0;111.117_581.2;135.1171_381.4 6 13 1177 1177_CNP0245889 0.6261159778624756 0.3397019683719682 InChI=1S/C20H34O5/c1-10(2)12-9-15(22)20(5,24)17-14-8-11(3)13(21)6-7-19(4,23)18(25-14)16(12)17/h8,10,12-18,21-24H,6-7,9H2,1-5H3 696.0;1056.0;1156.0;696.0;1244.0 2 57.0701:[C]([C])([C])[C];67.0541:C([C])(=[C])[C][C];83.0864:[C]([C])([C])[C][C][C];103.075:[C]([C][C][O])[C]([C])[O];211.0945:[C]1[C][C](C([C])([C]2[C]O[C]([C]12)[C]([C])[O])[O])[O] 354.240624188 CNP0017999 C20H34O5 57.0701:[C4H8]+H+;67.0541:[C5H6]+H+;83.0864:[C6H9+H]+H+;103.075:[C5H10O2]+H+;211.0945:[C11H17O4-2H]+ UHFFFAOYSA COISFBTUATWUHU 66.76737242127822 57.0701_617.6;67.0541_363.3;83.0864_499.5;103.075_999.0;211.0945_390.5 5 13 1177 1177_CNP0017999 0.755214994680464 0.3309318656804511 InChI=1S/C20H34O5/c1-13(14(22)12-21)6-7-16-18(2)9-5-10-19(3,17(23)24)15(18)8-11-20(16,4)25/h14-16,21-22,25H,1,5-12H2,2-4H3,(H,23,24) 896.0;1044.0;1392.0;448.0;1244.0;1144.0 2 57.0701:[C][C][C]=[C];67.0541:[C]([C][C]=[C])[C];83.0864:[C]([C][C])[C]([C])[C];103.075:C(=[C])([C])[C]([C][O])[O];111.117:[C]1[C][C][C]([C])[C][C]1[C];135.1171:[C]1[C][C][C]([C])[C]([C][C])[C]1[C] 354.240624188 CNP0216809 C20H34O5 57.0701:[C4H6+2H]+H+;67.0541:[C5H7]+;83.0864:[C6H10]+H+;103.075:[C5H9O2+H]+H+;111.117:[C8H12+2H]+H+;135.1171:[C10H16-H]+ UHFFFAOYSA CNCXIENRSPUXDN 65.0436358312794 57.0701_617.6;67.0541_363.3;83.0864_499.5;103.075_999.0;111.117_581.2;135.1171_381.4 6 13 1177 1177_CNP0216809 0.7231589828639258 0.3237961376171002 InChI=1S/C20H34O5/c1-12(10-16(22)23)6-8-19(5)13(2)7-9-20(25)15(19)11-14(21)17(24)18(20,3)4/h10,13-15,17,21,24-25H,6-9,11H2,1-5H3,(H,22,23) 696.0;796.0;1044.0;696.0;1044.0;1144.0 2 57.0701:[C][C][C][C];67.0541:[C][C]C([C])=[C];83.0864:[C]([C])([C])[C]([C])[C];103.075:[C]([C][O])([C]([C])[C])[O];111.117:[C]([C])[C]([C])[C]([C])[C][C];135.1171:[C]([C]C([C])=[C])[C]([C])[C]([C])[C] 354.240624188 CNP0122119 C20H34O5 57.0701:[C4H8]+H+;67.0541:[C5H8-H]+;83.0864:[C6H11]+;103.075:[C5H10O2]+H+;111.117:[C8H15]+;135.1171:[C10H16-H]+ UHFFFAOYSA BUMAUDJEGAOISB 63.64113052527239 57.0701_617.6;67.0541_363.3;83.0864_499.5;103.075_999.0;111.117_581.2;135.1171_381.4 6 13 1177 1177_CNP0122119 0.8440446846326807 0.3207727023307832 InChI=1S/C20H34O5/c1-5-16(11-10-15(4)21)9-8-12-20(7-3)14-17(6-2)18(24-25-20)13-19(22)23/h10-11,16-18H,5-9,12-14H2,1-4H3,(H,22,23) 696.0;796.0;696.0;1156.0;696.0;1291.0 2 57.0701:[C]([C])[C][C];67.0541:[C]([C])[C][C]=[C];83.0864:[C]([C])[C]([C])[C]=[C];103.075:[C]([C])[C]([C][C])O[O];111.117:[C]([C])[C]([C][C][C])[C]=[C];135.1171:[C]([C])[C]([C][C][C])[C]=[C][C][C] 354.240624188 CNP0017567 C20H34O5 57.0701:[C4H8]+H+;67.0541:[C5H8-H]+;83.0864:[C6H10]+H+;103.075:[C5H9O2+H]+H+;111.117:[C8H14]+H+;135.1171:[C10H17-2H]+ UHFFFAOYSA VIKYMDHMJZRUGH 63.0468836602318 57.0701_617.6;67.0541_363.3;83.0864_499.5;103.075_999.0;111.117_581.2;135.1171_381.4 6 13 1177 1177_CNP0017567 0.6164047835663979 0.3188052721892866 InChI=1S/C20H34O5/c1-11-5-7-13(9-15-12(2)6-8-14(11)15)20(3,4)25-19-18(23)17(22)16(21)10-24-19/h12-19,21-23H,1,5-10H2,2-4H3 696.0;1044.0;696.0;1144.0;1144.0;796.0 2 57.0701:[C][C][C][C];67.0541:[C]1[C][C][C][C]1;83.0864:[C]1[C][C]([C])[C][C]1;103.075:[C]([C])([C])O[C]O[C];111.117:[C]1[C][C]([C])[C]([C][C])[C]1;135.1171:[C]1[C][C]([C])[C]([C])[C]1C(=[C])[C] 354.2406241879999 CNP0360850 C20H34O5 57.0701:[C4H8]+H+;67.0541:[C5H7]+;83.0864:[C6H10]+H+;103.075:[C5H9O2+H]+H+;111.117:[C8H13+H]+H+;135.1171:[C10H16-H]+ UHFFFAOYSA QJFUYSHUUFYZLS 62.66019134402386 57.0701_617.6;67.0541_363.3;83.0864_499.5;103.075_999.0;111.117_581.2;135.1171_381.4 6 13 1177 1177_CNP0360850 0.5424820442590592 0.31636038452575 InChI=1S/C20H34O5/c1-7-20(6)9-8-13(10-14(20)12(2)3)19(4,5)25-18-17(23)16(22)15(21)11-24-18/h7,13-18,21-23H,1-2,8-11H2,3-6H3 1144.0;796.0;696.0;1144.0;1144.0;796.0 2 57.0701:[C]([C])[C][C];67.0541:[C](=[C])[C]([C])[C];83.0864:[C](=[C])[C]([C])[C][C];103.075:[C]([C])([C])O[C]O[C];111.117:[C][C][C][C][C]C(=[C])[C];135.1171:[C](=[C])C([C])([C])[C]([C])C(=[C])[C] 354.2406241879999 CNP0411548 C20H34O5 57.0701:[C4H7+H]+H+;67.0541:[C5H8-H]+;83.0864:[C6H10]+H+;103.075:[C5H9O2+H]+H+;111.117:[C8H13+H]+H+;135.1171:[C10H16-H]+ UHFFFAOYSA JXZZCLSBCDSPIJ 62.17965622689792 57.0701_617.6;67.0541_363.3;83.0864_499.5;103.075_999.0;111.117_581.2;135.1171_381.4 6 13 1177 1177_CNP0411548 0.5508354197016609 0.3133028865077405 InChI=1S/C20H34O5/c1-3-5-7-9-17(21)15-18(22)10-13-24-20(12-8-6-4-2)16-19(23)11-14-25-20/h3-6,18-19,22-23H,7-16H2,1-2H3 448.0;1168.0;896.0;1256.0 2 57.0701:[C]([C])=[C][C];83.0864:[C]([C])=[C][C][C][C];103.075:[C]([C])C([C][C][O])=O;211.0945:[C]([C])=[C][C][C][C](O[C][C][C]([C][C]=O)[O])[O] 354.240624188 CNP0073215 C20H34O5 57.0701:[C4H7+H]+H+;83.0864:[C6H9+H]+H+;103.075:[C5H8O2+2H]+H+;211.0945:[C11H17O4-2H]+ UHFFFAOYSA SRMFPPPFRLKNNH 61.57871443717527 57.0701_617.6;83.0864_499.5;103.075_999.0;211.0945_390.5 4 13 1177 1177_CNP0073215 0.6663736438984473 0.3087184812674375 InChI=1S/C20H34O5/c1-12-6-5-8-20(4)9-7-13(10-14(12)20)19(2,3)25-18-17(23)16(22)15(21)11-24-18/h13-18,21-23H,1,5-11H2,2-4H3 1144.0;796.0;1044.0;1144.0;1144.0;796.0 2 57.0701:[C][C][C][C];67.0541:[C]([C][C])[C]=[C];83.0864:[C][C][C][C]([C])[C];103.075:[C]([C])([C])O[C]O[C];111.117:[C]1[C][C][C][C]C1([C])[C];135.1171:[C]1[C][C]C([C])([C])[C]([C])C1=[C] 354.2406241879999 CNP0220007 C20H34O5 57.0701:[C4H7+H]+H+;67.0541:[C5H8-H]+;83.0864:[C6H11]+;103.075:[C5H9O2+H]+H+;111.117:[C8H13+H]+H+;135.1171:[C10H16-H]+ UHFFFAOYSA JTAFQMVMOSJGMB 60.67766375007943 57.0701_617.6;67.0541_363.3;83.0864_499.5;103.075_999.0;111.117_581.2;135.1171_381.4 6 13 1177 1177_CNP0220007 0.5458351435374461 0.308523478656372 InChI=1S/C20H34O5/c1-12-6-5-8-20(4)9-7-13(10-14(12)20)19(2,3)25-18-17(23)16(22)15(21)11-24-18/h6,13-18,21-23H,5,7-11H2,1-4H3 1144.0;796.0;1056.0;1144.0;1144.0;796.0 2 57.0701:[C][C][C][C];67.0541:[C]([C][C])=[C][C];83.0864:[C]([C])([C])[C]([C])[C];103.075:[C]([C])([C])O[C]O[C];111.117:[C]1[C][C][C][C]C1([C])[C];135.1171:[C]=1[C][C]C([C])([C])[C]([C])C1[C] 354.2406241879999 CNP0284923 C20H34O5 57.0701:[C4H7+H]+H+;67.0541:[C5H8-H]+;83.0864:[C6H11]+;103.075:[C5H9O2+H]+H+;111.117:[C8H13+H]+H+;135.1171:[C10H16-H]+ UHFFFAOYSA WCTJDTMLKUKOFI 60.63933658930809 57.0701_617.6;67.0541_363.3;83.0864_499.5;103.075_999.0;111.117_581.2;135.1171_381.4 6 13 1177 1177_CNP0284923 0.6220929671567147 0.3052534645391008 InChI=1S/C20H34O5/c1-2-3-9-12-17(21)15-16-19(23)18(22)13-10-7-5-4-6-8-11-14-20(24)25/h7,10,15-17,21-23H,2-6,8-9,11-14H2,1H3,(H,24,25) 348.0;796.0;696.0;448.0;696.0 2 57.0701:[C]([C])[C][C];67.0541:[C]([C])[C]=[C][C];83.0864:[C][C][C][C][C][C];103.075:[C]([C])[C][C]C(=O)[O];111.117:[C]([C][C][C][C])[C]=[C][C] 354.240624188 CNP0042618 C20H34O5 57.0701:[C4H9]+;67.0541:[C5H8-H]+;83.0864:[C6H11]+;103.075:[C5H9O2+H]+H+;111.117:[C8H14]+H+ UHFFFAOYSA PBCZCSXKHMNACJ 59.99662541681464 57.0701_617.6;67.0541_363.3;83.0864_499.5;103.075_999.0;111.117_581.2 5 13 1177 1177_CNP0042618 0.692905248770247 0.3047113412483745 InChI=1S/C20H34O5/c1-2-3-4-5-8-11-14-17(21)20(25)18(22)15-12-9-6-7-10-13-16-19(23)24/h6-8,11-12,15,17-18,20-22,25H,2-5,9-10,13-14,16H2,1H3,(H,23,24) 348.0;696.0;696.0;896.0;348.0 2 57.0701:[C]([C])[C][C];67.0541:[C](=[C])[C][C][C];83.0864:[C]([C])[C][C][C]=[C];103.075:[C](=[C])[C][C]([C][O])[O];111.117:[C]([C])[C][C][C][C]=[C][C] 354.240624188 CNP0018621 C20H34O5 57.0701:[C4H9]+;67.0541:[C5H7]+;83.0864:[C6H10]+H+;103.075:[C5H8O2+2H]+H+;111.117:[C8H15]+ UHFFFAOYSA GOHNIXDAQODZKP 59.89007275883728 57.0701_617.6;67.0541_363.3;83.0864_499.5;103.075_999.0;111.117_581.2 5 13 1177 1177_CNP0018621 0.6692125296254194 0.3047113412483745 InChI=1S/C20H34O5/c1-2-3-4-5-6-10-13-18(22)19(23)16-15-17(21)12-9-7-8-11-14-20(24)25/h6-7,9-10,15-19,21-23H,2-5,8,11-14H2,1H3,(H,24,25) 348.0;696.0;696.0;896.0;348.0 2 57.0701:[C]([C])[C][C];67.0541:[C]([C]=[C])[C][C];83.0864:[C]([C])[C][C][C]=[C];103.075:[C](=[C])[C][C]([C][O])[O];111.117:[C]([C])[C][C][C][C]=[C][C] 354.240624188 CNP0239882 C20H34O5 57.0701:[C4H9]+;67.0541:[C5H7]+;83.0864:[C6H10]+H+;103.075:[C5H8O2+2H]+H+;111.117:[C8H15]+ UHFFFAOYSA WPLPEZUSILBTGP 59.89007275883728 57.0701_617.6;67.0541_363.3;83.0864_499.5;103.075_999.0;111.117_581.2 5 13 1177 1177_CNP0239882 0.7054088957554643 0.3041037919075264 InChI=1S/C20H34O5/c1-17-8-5-9-18(2,16(23)24)13(17)6-10-19(3)14(17)7-11-20(4,25-19)15(22)12-21/h13-15,21-22H,5-12H2,1-4H3,(H,23,24) 1156.0;1144.0;1392.0;708.0;1244.0;1144.0 2 57.0701:[C]([C])[C][C];67.0541:[C][C][C][C][C];83.0864:[C][C][C][C]([C])[C];103.075:[C]([C][O])([C]([C])[C])[O];111.117:[C]1[C][C][C]([C])[C][C]1[C];135.1171:[C]1[C][C][C]([C])[C]([C][C])[C]1[C] 354.2406241879999 CNP0186685 C20H34O5 57.0701:[C4H7+H]+H+;67.0541:[C5H8-H]+;83.0864:[C6H10]+H+;103.075:[C5H10O2]+H+;111.117:[C8H12+2H]+H+;135.1171:[C10H16-H]+ UHFFFAOYSA HCDXIYYTHGLFFA 59.77066081283321 57.0701_617.6;67.0541_363.3;83.0864_499.5;103.075_999.0;111.117_581.2;135.1171_381.4 6 13 1177 1177_CNP0186685 0.5904217305644288 0.2999130449216307 InChI=1S/C20H34O5/c1-12(10-16(22)23)6-8-18(3)13(2)7-9-19(4)15(18)11-14(21)17(24)20(19,5)25/h10,13-15,17,21,24-25H,6-9,11H2,1-5H3,(H,22,23) 696.0;796.0;1044.0;1256.0;1044.0;1144.0 2 57.0701:[C][C][C][C];67.0541:[C][C]C([C])=[C];83.0864:[C]([C])([C])[C]([C])[C];103.075:[C]([C])[C]([C]([C])[O])[O];111.117:[C]([C])[C]([C])[C]([C])[C][C];135.1171:[C]([C]C([C])=[C])[C]([C])[C]([C])[C] 354.2406241879999 CNP0241540 C20H34O5 57.0701:[C4H8]+H+;67.0541:[C5H8-H]+;83.0864:[C6H11]+;103.075:[C5H8O2+2H]+H+;111.117:[C8H15]+;135.1171:[C10H16-H]+ UHFFFAOYSA CEDNNIXKNUOVGD 58.94698243948842 57.0701_617.6;67.0541_363.3;83.0864_499.5;103.075_999.0;111.117_581.2;135.1171_381.4 6 13 1177 1177_CNP0241540 0.8336090259010085 0.2822218211892864 InChI=1S/C20H34O5/c1-16-17(2)20(23,25-19(16)22)15-13-11-9-7-5-4-6-8-10-12-14-18(21)24-3/h23H,4-15H2,1-3H3 696.0;1451.0;796.0;448.0;796.0 2 57.0701:[C]([C])[C][C];67.0541:C([C])(=[C][C])[C];83.0864:[C]([C])[C][C][C][C];103.075:[C]([C])[C]C(=O)O[C];111.117:[C]([C][C])[C][C][C][C][C] 354.2406241879999 CNP0327278 C20H34O5 57.0701:[C4H8]+H+;67.0541:[C5H6]+H+;83.0864:[C6H12-H]+;103.075:[C5H9O2+H]+H+;111.117:[C8H16-H]+ UHFFFAOYSA WEYHQMXMAXDFSN 55.46982706948421 57.0701_617.6;67.0541_363.3;83.0864_499.5;103.075_999.0;111.117_581.2 5 13 1177 1177_CNP0327278 0.7923409034453422 0.2820882440232342 InChI=1S/C20H34O5/c1-17(2)8-11(22)9-18(3)13(17)6-7-19-14(18)5-4-12(15(19)23)20(25,10-21)16(19)24/h11-16,21-25H,4-10H2,1-3H3 696.0;1056.0;1056.0;1492.0;1392.0;1156.0 2 57.0701:[C]([C])([C])[C];67.0541:[C][C][C]([C])[C];83.0864:[C]([C][C]([C])[C])[C];103.075:[C][C][C][C]([C][O])[O];111.117:C([C])([C])([C])[C][C]([C])[C];135.1171:[C]1[C]C([C])([C])[C]([C])[C]([C])[C]1 354.240624188 CNP0112848 C20H34O5 57.0701:[C4H8]+H+;67.0541:[C5H7]+;83.0864:[C6H10]+H+;103.075:[C5H9O2+H]+H+;111.117:[C8H14]+H+;135.1171:[C10H16-H]+ UHFFFAOYSA NRWKBRMHNDCVTG 55.44357289016484 57.0701_617.6;67.0541_363.3;83.0864_499.5;103.075_999.0;111.117_581.2;135.1171_381.4 6 13 1177 1177_CNP0112848 0.5388332500714639 0.2745242086479465 InChI=1S/C20H34O5/c1-2-3-9-13-18(22)19(23)16-15-17(21)12-10-7-5-4-6-8-11-14-20(24)25/h4,6-7,10,15-19,21-23H,2-3,5,8-9,11-14H2,1H3,(H,24,25) 348.0;696.0;708.0;696.0;896.0 2 57.0701:[C]([C])[C][C];67.0541:[C](=[C])[C][C][C];83.0864:[C]([C])[C][C][C][C];103.075:[C]([C])[C][C]([C][O])[O];111.117:[C]([C]=[C][C][C])[C]=[C][C] 354.240624188 CNP0083475 C20H34O5 57.0701:[C4H9]+;67.0541:[C5H7]+;83.0864:[C6H10]+H+;103.075:[C5H10O2]+H+;111.117:[C8H12+2H]+H+ UHFFFAOYSA YCFPVUKKIWMCJK 53.95688510519281 57.0701_617.6;67.0541_363.3;83.0864_499.5;103.075_999.0;111.117_581.2 5 13 1177 1177_CNP0083475 0.8011163727424391 0.2671254349750049 InChI=1S/C20H34O5/c1-2-3-9-12-17(21)15-16-19(23)18(22)13-10-7-5-4-6-8-11-14-20(24)25/h4,6-7,10,15-19,21-23H,2-3,5,8-9,11-14H2,1H3,(H,24,25) 348.0;696.0;708.0;896.0;808.0 2 57.0701:[C]([C])[C][C];67.0541:[C](=[C])[C][C][C];83.0864:[C]([C])[C][C][C][C];103.075:[C](=[C])[C][C]([C][O])[O];111.117:[C]([C])[C][C][C][C][C]=[C] 354.240624188 CNP0256562 C20H34O5 57.0701:[C4H9]+;67.0541:[C5H7]+;83.0864:[C6H10]+H+;103.075:[C5H8O2+2H]+H+;111.117:[C8H13+H]+H+ UHFFFAOYSA PRMWQIVYOYCJQC 52.50267899726376 57.0701_617.6;67.0541_363.3;83.0864_499.5;103.075_999.0;111.117_581.2 5 13 1177 1177_CNP0256562 0.7492416364724304 0.2635991870062721 InChI=1S/C20H34O5/c1-13-4-5-14-17(2,12-21)15(22)6-7-18(14,3)20(13)9-8-19(25-20)10-11-24-16(19)23/h13-16,21-23H,4-12H2,1-3H3 696.0;1592.0;696.0;1392.0;1504.0 2 57.0701:[C][C][C][C];67.0541:[C]([C][C][C])[C];103.075:[C]([C])([C]([C])[C][O])[O];111.117:[C]([C][C][C])[C][C]([C])[C];135.1171:[C]1[C][C]([C])[C]C([C])([C][C])[C]1 354.240624188 CNP0250432 C20H34O5 57.0701:[C4H8]+H+;67.0541:[C5H9-2H]+;103.075:[C5H10O2]+H+;111.117:[C8H14]+H+;135.1171:[C10H16-H]+ UHFFFAOYSA PZPXCEHEWWBOLN 51.80960585286455 57.0701_617.6;67.0541_363.3;103.075_999.0;111.117_581.2;135.1171_381.4 5 13 1177 1177_CNP0250432 0.48050274122431363 0.2342813206404541 InChI=1S/C20H34O5/c1-18-8-7-17(24)19(2,10-21)16(18)6-3-13-9-14(4-5-15(13)18)20(25,11-22)12-23/h3,14-17,21-25H,4-12H2,1-2H3 1144.0;1392.0;1392.0;696.0;1392.0 2 57.0701:[C][C][C][C];67.0541:[C][C]=[C][C][C];83.0864:[C]([C])[C]([C])[C][C];103.075:[C]([C])([C]([C])[C][O])[O];135.1171:[C]1[C]=[C][C]([C])C([C])([C][C])[C]1 354.240624188 CNP0209090 C20H34O5 57.0701:[C4H7+H]+H+;67.0541:[C5H6]+H+;83.0864:[C6H10]+H+;103.075:[C5H10O2]+H+;135.1171:[C10H14]+H+ UHFFFAOYSA ZXLKZAPTNGSJET 46.04726979215491 57.0701_617.6;67.0541_363.3;83.0864_499.5;103.075_999.0;135.1171_381.4 5 13 1177 1177_CNP0209090 0.7100023614896913 0.2342563812324931 InChI=1S/C21H30N4O/c1-14(2)20-10-18(11-21-25-24-16(4)26-21)15(3)9-19(20)13-23-12-17-5-7-22-8-6-17/h5-9,14,18-20,23H,10-13H2,1-4H3 696.0;1001.0;1001.0;1144.0;796.0 2 57.0701:[C]([C])([C])[C];67.0541:[C]([C])=[C][C][C];83.0864:[C]([C])([C])[C][C][C];111.117:[C]([C])([C])[C][C][C]=[C][C];135.1171:[C]([C])([C])[C]1[C][C]C([C])=[C][C]1 354.24196158 CNP0015790 C21H30N4O 57.0701:[C4H8]+H+;67.0541:[C5H7]+;83.0864:[C6H11]+;111.117:[C8H13+H]+H+;135.1171:[C10H16-H]+ UHFFFAOYSA MKZSWWNXODCULS 46.04236802856703 57.0701_617.6;67.0541_363.3;83.0864_499.5;111.117_581.2;135.1171_381.4 5 13 1177 1177_CNP0015790 0.38780995586945766 0.2342563812324931 InChI=1S/C21H30N4O/c1-14(2)20-9-18(10-21-25-24-16(4)26-21)15(3)8-19(20)13-23-12-17-6-5-7-22-11-17/h5-8,11,14,18-20,23H,9-10,12-13H2,1-4H3 696.0;1001.0;1001.0;1144.0;796.0 2 57.0701:[C]([C])([C])[C];67.0541:[C]([C])=[C][C][C];83.0864:[C]([C])([C])[C][C][C];111.117:[C]([C])([C])[C][C][C]=[C][C];135.1171:[C]([C])([C])[C]1[C][C]C([C])=[C][C]1 354.24196158 CNP0056880 C21H30N4O 57.0701:[C4H8]+H+;67.0541:[C5H7]+;83.0864:[C6H11]+;111.117:[C8H13+H]+H+;135.1171:[C10H16-H]+ UHFFFAOYSA LGUDFBPLFTXUMY 46.04236802856703 57.0701_617.6;67.0541_363.3;83.0864_499.5;111.117_581.2;135.1171_381.4 5 13 1177 1177_CNP0056880 0.3869432022448704 0.2318177644872741 InChI=1S/C20H34O5/c1-12-16(22)6-5-13(11-21)9-18(24)20(4)8-7-14(19(2,3)25)15(20)10-17(12)23/h9,14-18,21-25H,1,5-8,10-11H2,2-4H3 1256.0;1056.0;1056.0;1060.0;1056.0 2 57.0701:[C]([C])([C])[C];67.0541:[C][C]C(=[C])[C];83.0864:[C][C][C][C]([C])[C];103.075:[C]([C][C][C][O])[C][O];135.1171:[C]1[C][C]([C]([C])[C]1[C])[C]([C])[C] 354.240624188 CNP0285361 C20H34O5 57.0701:[C4H6+2H]+H+;67.0541:[C5H6]+H+;83.0864:[C6H10]+H+;103.075:[C5H9O2+H]+H+;135.1171:[C10H15]+ UHFFFAOYSA COVRWLXLMRYMHF 45.56306544106329 57.0701_617.6;67.0541_363.3;83.0864_499.5;103.075_999.0;135.1171_381.4 5 13 1177 1177_CNP0285361 0.7212990527706397 0.2315185226695255 InChI=1S/C20H34O5/c1-13-6-7-15-12-17(25-18(22)14(15)2)20(4,24)10-5-9-19(3,23)11-8-16(13)21/h6,14-17,21,23-24H,5,7-12H2,1-4H3 1256.0;1044.0;1056.0;696.0;1492.0 2 57.0701:[C]([C])([C])[C];67.0541:[C]([C]=[C][C])[C];83.0864:[C]([C])[C]([C])[C][C];103.075:[C]([C][C][O])[C]([C])[O];111.117:[C]([C]=[C][C])[C]([C])[C][C] 354.240624188 CNP0424568 C20H34O5 57.0701:[C4H6+2H]+H+;67.0541:[C5H7]+;83.0864:[C6H10]+H+;103.075:[C5H10O2]+H+;111.117:[C8H13+H]+H+ UHFFFAOYSA HMIGUDSITFEJTO 45.50425038625099 57.0701_617.6;67.0541_363.3;83.0864_499.5;103.075_999.0;111.117_581.2 5 13 1177 1177_CNP0424568 0.8514746016753183 0.2313879029497611 InChI=1S/C20H34O5/c1-17(10-21)14-4-3-12-7-13-8-20(12,16(24)9-19(13,25)11-22)18(14,2)6-5-15(17)23/h12-16,21-25H,3-11H2,1-2H3 1492.0;1492.0;1392.0;696.0;1392.0 2 57.0701:[C][C][C][C];67.0541:[C]([C])[C][C][C];83.0864:[C][C][C][C][C][C];103.075:[C]([C])([C]([C])[C][O])[O];135.1171:[C]1[C][C]2[C][C][C][C]2[C]([C])[C]1 354.240624188 CNP0071412 C20H34O5 57.0701:[C4H7+H]+H+;67.0541:[C5H8-H]+;83.0864:[C6H10]+H+;103.075:[C5H10O2]+H+;135.1171:[C10H14]+H+ UHFFFAOYSA VEELXDNFXXZEBF 45.47857748386285 57.0701_617.6;67.0541_363.3;83.0864_499.5;103.075_999.0;135.1171_381.4 5 13 1177 1177_CNP0071412 0.5202675112095165 0.2299749757358896 InChI=1S/C23H32NO2/c1-17(2)13-21-20-15-23(26-16-18-9-7-6-8-10-18)22(25-5)14-19(20)11-12-24(21,3)4/h6-10,14-15,17,21H,11-13,16H2,1-5H3/q+1 348.0;1324.0;2141.0;1834.0;1684.0 2 57.0701:[C]([C])([C])[C];67.0541:[c]([c][c][c])[c];83.0864:[C]([C])([C])[C][C][c];135.1171:[C][C][c]c([c])[C][C][C]([C])[C];159.033:[c]1[c][c][c]c([c]1)[C]O[c]c([c])[O] 354.24275568409 CNP0064914 C23H32NO2+ 57.0701:[C4H9]+;67.0541:[C5H5+H]+H+;83.0864:[C6H10]+H+;135.1171:[C10H15]+;159.033:[C10H8O2-H]+ UHFFFAOYSA QGKWILCMJYQDDS 45.200871005019536 57.0701_617.6;67.0541_363.3;83.0864_499.5;135.1171_381.4;159.033_472.3 5 13 1177 1177_CNP0064914 0.3796636962209265 0.2299749757358896 InChI=1S/C23H31NO2/c1-5-25-23-15-20-19(11-12-24(4)21(20)13-17(2)3)14-22(23)26-16-18-9-7-6-8-10-18/h6-10,14-15,17,21H,5,11-13,16H2,1-4H3/p+1 348.0;1324.0;2141.0;1834.0;1684.0 2 57.0701:[C]([C])([C])[C];67.0541:[c]([c][c][c])[c];83.0864:[C]([C])([C])[C][C][c];135.1171:[C][C][c]c([c])[C][C][C]([C])[C];159.033:[c]1[c][c][c]c([c]1)[C]Oc([c])[c][O] 354.24275568409 CNP0309009 C23H32NO2+ 57.0701:[C4H9]+;67.0541:[C5H5+H]+H+;83.0864:[C6H10]+H+;135.1171:[C10H15]+;159.033:[C10H8O2-H]+ UHFFFAOYSA KQYDZTUSKUWWMV 45.200871005019536 57.0701_617.6;67.0541_363.3;83.0864_499.5;135.1171_381.4;159.033_472.3 5 13 1177 1177_CNP0309009 0.3795734462063084 0.2286191840076003 InChI=1S/C23H31NO2/c1-16-8-7-11-23(2)13-21-18(12-20(16)23)19(22(25)26-21)15-24(3)14-17-9-5-4-6-10-17/h4-6,9-10,12,16,18-19,21H,7-8,11,13-15H2,1-3H3/p+1 696.0;1324.0;1404.0;1060.0;796.0 2 57.0701:[C]([C])[C][C];67.0541:[c]([c][c][c])[c];83.0864:[C]([C])[C]([C])[C][C];111.117:[C]1[C][C][C]([C])[C][C]1[C];135.1171:[C]1[C][C]C([C])([C])C(=[C])[C]1[C] 354.24275568409 CNP0040014 C23H32NO2+ 57.0701:[C4H8]+H+;67.0541:[C5H5+H]+H+;83.0864:[C6H10]+H+;111.117:[C8H13+H]+H+;135.1171:[C10H16-H]+ UHFFFAOYSA OFXZQIJQJISEJF 44.93439432935525 57.0701_617.6;67.0541_363.3;83.0864_499.5;111.117_581.2;135.1171_381.4 5 13 1177 1177_CNP0040014 0.4489332275431008 0.2286191840076003 InChI=1S/C23H31NO2/c1-15-8-7-11-23(3)13-21-18(12-20(15)23)19(22(25)26-21)14-24-16(2)17-9-5-4-6-10-17/h4-6,9-10,12,15-16,18-19,21,24H,7-8,11,13-14H2,1-3H3/p+1 696.0;1324.0;1404.0;1060.0;796.0 2 57.0701:[C]([C])[C][C];67.0541:[c]([c][c][c])[c];83.0864:[C]([C])[C]([C])[C][C];111.117:[C]1[C][C][C]([C])[C][C]1[C];135.1171:[C]1[C][C]C([C])([C])C(=[C])[C]1[C] 354.24275568409 CNP0044799 C23H32NO2+ 57.0701:[C4H8]+H+;67.0541:[C5H5+H]+H+;83.0864:[C6H10]+H+;111.117:[C8H13+H]+H+;135.1171:[C10H16-H]+ UHFFFAOYSA JFWJNPMZQASWPB 44.93439432935525 57.0701_617.6;67.0541_363.3;83.0864_499.5;111.117_581.2;135.1171_381.4 5 13 1177 1177_CNP0044799 0.4371690573535304 0.216546793306057 InChI=1S/C20H34O5/c1-13-7-8-18(2)14(10-21)5-4-6-15(18)19(13,3)9-16(23)20(12-25-20)17(24)11-22/h5,13,15-17,21-24H,4,6-12H2,1-3H3 696.0;1056.0;1044.0;1392.0;1056.0 2 57.0701:[C][C][C][C];67.0541:[C]([C][C])=[C][C];83.0864:[C]([C])([C])[C]([C])[C];111.117:[C]([C][C][C])[C]([C])[C][C];135.1171:[C]=1[C][C][C]C([C])([C][C])C1[C] 354.2406241879999 CNP0269732 C20H34O5 57.0701:[C4H8]+H+;67.0541:[C5H6]+H+;83.0864:[C6H11]+;111.117:[C8H14]+H+;135.1171:[C10H14]+H+ UHFFFAOYSA DUKXUMCPEQZDSD 42.56160323294771 57.0701_617.6;67.0541_363.3;83.0864_499.5;111.117_581.2;135.1171_381.4 5 13 1177 1177_CNP0269732 0.7915253339011387 0.2156098634791019 InChI=1S/C23H31NO2/c1-16-8-7-11-23(2)13-21-18(12-20(16)23)19(22(25)26-21)15-24(3)14-17-9-5-4-6-10-17/h4-6,9-10,18-21H,1,7-8,11-15H2,2-3H3/p+1 1508.0;796.0;1404.0;1508.0;796.0 2 57.0701:[C]([C][C])[C];67.0541:[C]([C][C])[C]=[C];83.0864:[C]([C])[C]([C])[C][C];111.117:[C]1[C][C][C]([C])[C]([C])[C]1;135.1171:[C]1[C][C]C([C])([C])[C]([C])C1=[C] 354.24275568409 CNP0031650 C23H32NO2+ 57.0701:[C4H6+2H]+H+;67.0541:[C5H8-H]+;83.0864:[C6H10]+H+;111.117:[C8H12+2H]+H+;135.1171:[C10H16-H]+ UHFFFAOYSA GZTKHMWCEUGWEE 42.37745256997477 57.0701_617.6;67.0541_363.3;83.0864_499.5;111.117_581.2;135.1171_381.4 5 13 1177 1177_CNP0031650 0.4300470726086544 0.2156098634791019 InChI=1S/C23H31NO2/c1-15-8-7-11-23(3)13-21-18(12-20(15)23)19(22(25)26-21)14-24-16(2)17-9-5-4-6-10-17/h4-6,9-10,16,18-21,24H,1,7-8,11-14H2,2-3H3/p+1 1508.0;796.0;1404.0;1508.0;796.0 2 57.0701:[C]([C][C])[C];67.0541:[C]([C][C])[C]=[C];83.0864:[C]([C])[C]([C])[C][C];111.117:[C]1[C][C][C]([C])[C]([C])[C]1;135.1171:[C]1[C][C]C([C])([C])[C]([C])C1=[C] 354.24275568409 CNP0056442 C23H32NO2+ 57.0701:[C4H6+2H]+H+;67.0541:[C5H8-H]+;83.0864:[C6H10]+H+;111.117:[C8H12+2H]+H+;135.1171:[C10H16-H]+ UHFFFAOYSA YMDKUNNJPAGDDL 42.37745256997477 57.0701_617.6;67.0541_363.3;83.0864_499.5;111.117_581.2;135.1171_381.4 5 13 1177 1177_CNP0056442 0.4213069007656308 0.2096952142006367 InChI=1S/C21H32F2O2/c1-13(24)25-18-7-6-16-15-5-4-14-12-21(22,23)11-10-19(14,2)17(15)8-9-20(16,18)3/h14-18H,4-12H2,1-3H3 1492.0;1492.0;1156.0;1156.0;1056.0 2 57.0701:[C]([C])[C][C];67.0541:[C][C][C][C][C];83.0864:[C]1[C][C][C]([C])[C]1;111.117:[C]1[C][C]C([C])([C][C])[C]1;135.1171:[C]1[C][C]2[C][C][C][C]C2([C])[C]1 354.237036704 CNP0144673 C21H32F2O2 57.0701:[C4H7+H]+H+;67.0541:[C5H8-H]+;83.0864:[C6H9+H]+H+;111.117:[C8H13+H]+H+;135.1171:[C10H15]+ UHFFFAOYSA BUIQHUBDLNDWCY 41.21494652678305 57.0701_617.6;67.0541_363.3;83.0864_499.5;111.117_581.2;135.1171_381.4 5 13 1177 1177_CNP0144673 0.4589903252620623 0.2037225289040062 InChI=1S/C20H34O5/c1-5-17(22)13-18(23)11-9-7-6-8-10-14(2)20(25)16(4)19(24)12-15(3)21/h6-11,14-16,18-21,23-25H,5,12-13H2,1-4H3 896.0;960.0;896.0;448.0 2 57.0701:[C](=[C])[C][C];67.0541:[C]([C])=[C][C][C];83.0864:[C]=[C][C]=[C][C][C];103.075:[C]([C])C([C][C][O])=O 354.240624188 CNP0352252 C20H34O5 57.0701:[C4H6+2H]+H+;67.0541:[C5H7]+;83.0864:[C6H8+2H]+H+;103.075:[C5H9O2+H]+H+ UHFFFAOYSA PKZWOSPCXISENT 40.04103368351521 57.0701_617.6;67.0541_363.3;83.0864_499.5;103.075_999.0 4 13 1177 1177_CNP0352252 0.6073258072968647 0.2000032398628863 InChI=1S/C20H34O5/c1-17(2,24)14-6-9-19-10-13(20(25,11-19)12-21)4-5-15(19)18(14,3)8-7-16(22)23/h13-15,21,24-25H,4-12H2,1-3H3,(H,22,23) 1144.0;1156.0;1056.0;1492.0;1592.0 2 57.0701:[C]([C])[C][C];67.0541:[C]([C])[C]([C])[C];83.0864:[C][C][C][C]([C])[C];103.075:[C]([C])C([C])([C][O])[O];111.117:[C]1[C][C][C]C([C])([C])[C]1 354.240624188 CNP0291925 C20H34O5 57.0701:[C4H7+H]+H+;67.0541:[C5H8-H]+;83.0864:[C6H10]+H+;103.075:[C5H9O2+H]+H+;111.117:[C8H12+2H]+H+ UHFFFAOYSA DDJDLXLOVVZKAD 39.31001891271201 57.0701_617.6;67.0541_363.3;83.0864_499.5;103.075_999.0;111.117_581.2 5 13 1177 1177_CNP0291925 0.5086214357237 0.2000032398628863 InChI=1S/C20H34O5/c1-17(2,24)14-5-9-19-8-4-13(20(25,11-19)12-21)10-15(19)18(14,3)7-6-16(22)23/h13-15,21,24-25H,4-12H2,1-3H3,(H,22,23) 1144.0;1156.0;1056.0;1492.0;1592.0 2 57.0701:[C]([C])[C][C];67.0541:[C]([C])[C]([C])[C];83.0864:[C][C][C][C]([C])[C];103.075:[C]([C])C([C])([C][O])[O];111.117:[C]1[C][C][C][C]C1([C])[C] 354.240624188 CNP0328354 C20H34O5 57.0701:[C4H7+H]+H+;67.0541:[C5H8-H]+;83.0864:[C6H10]+H+;103.075:[C5H9O2+H]+H+;111.117:[C8H12+2H]+H+ UHFFFAOYSA XDRGGLWZWWTJOH 39.31001891271201 57.0701_617.6;67.0541_363.3;83.0864_499.5;103.075_999.0;111.117_581.2 5 13 1177 1177_CNP0328354 0.5118593872291954 0.1976745768899541 InChI=1S/C20H34O5/c1-14-10-18(25)20(13-24)16(12-23)4-3-5-17(20)19(14,2)8-6-15(11-22)7-9-21/h4,7,14,17-18,21-25H,3,5-6,8-13H2,1-2H3 1144.0;1056.0;1044.0;448.0 2 57.0701:[C]([C])[C][C];67.0541:[C]([C][C])=[C][C];83.0864:[C]([C])([C])[C]([C])[C];103.075:[C]([C]=C([C])[C][O])[O] 354.2406241879999 CNP0075656 C20H34O5 57.0701:[C4H7+H]+H+;67.0541:[C5H6]+H+;83.0864:[C6H11]+;103.075:[C5H9O2+H]+H+ UHFFFAOYSA UXWUHCKONOUMLQ 38.85232739946426 57.0701_617.6;67.0541_363.3;83.0864_499.5;103.075_999.0 4 13 1177 1177_CNP0075656 0.746554517251127 0.1889725941035324 InChI=1S/C20H34O5/c1-17(10-21)15(24)3-4-18(2)16(17)14(23)8-12-7-13-9-19(12,18)5-6-20(13,25)11-22/h12-16,21-25H,3-11H2,1-2H3 1492.0;1492.0;696.0;1592.0 2 57.0701:[C]([C])[C][C];67.0541:[C]([C][C][C])[C];103.075:[C]([C])([C]([C])[C][O])[O];111.117:[C][C][C]1[C][C][C][C]1[C] 354.240624188 CNP0305088 C20H34O5 57.0701:[C4H7+H]+H+;67.0541:[C5H8-H]+;103.075:[C5H10O2]+H+;111.117:[C8H12+2H]+H+ UHFFFAOYSA SOPHJADXFALVLH 37.14197956636495 57.0701_617.6;67.0541_363.3;103.075_999.0;111.117_581.2 4 13 1177 1177_CNP0305088 0.5042172608194914 0.1827640497620834 InChI=1S/C20H34O5/c1-16(2)14(21)7-13-18(4,24)12-6-5-11-8-19(12,10-17(11,3)23)9-15(22)20(13,16)25/h11-15,21-25H,5-10H2,1-4H3 1256.0;1156.0;1492.0;1056.0 2 57.0701:[C]([C])([C])[C];67.0541:[C]([C])[C]([C])[C];103.075:C([C])([C])([C][O])[C][O];135.1171:[C]1[C][C]2[C]C([C])([C][C]2[C])[C]1 354.240624188 CNP0147475 C20H34O5 57.0701:[C4H6+2H]+H+;67.0541:[C5H8-H]+;103.075:[C5H9O2+H]+H+;135.1171:[C10H14]+H+ UHFFFAOYSA YNIUAILTDFXIBZ 35.9217093564919 57.0701_617.6;67.0541_363.3;103.075_999.0;135.1171_381.4 4 13 1177 1177_CNP0147475 0.5004044457309977 0.1706639221551777 InChI=1S/C20H34O5/c1-15(17(23)9-12-19(2,3)24)6-5-11-20(4)18(25-20)8-7-16(14-22)10-13-21/h9-10,12,15,18,21-22,24H,5-8,11,13-14H2,1-4H3 696.0;708.0;448.0 2 57.0701:[C]([C])[C][C];67.0541:[C](=[C])[C]([C])[C];103.075:[C]([C]=C([C])[C][O])[O] 354.2406241879999 CNP0285891 C20H34O5 57.0701:[C4H8]+H+;67.0541:[C5H7]+;103.075:[C5H9O2+H]+H+ UHFFFAOYSA CUHIPCIJVLBOAS 33.54346665702474 57.0701_617.6;67.0541_363.3;103.075_999.0 3 13 1177 1177_CNP0285891 0.8830136593738802 0.1701098971382705 InChI=1S/C20H34O5/c1-14-9-19-11-18(2,25-13-19)17(24)4-3-16(19)20(14,12-23)7-5-15(10-22)6-8-21/h6,14,16-17,21-24H,3-5,7-13H2,1-2H3 1492.0;1404.0;448.0 2 67.0541:[C]([C])[C][C][C];83.0864:[C]([C])[C][C]([C])[C];103.075:[C]([C]=C([C])[C][O])[O] 354.240624188 CNP0119362 C20H34O5 67.0541:[C5H8-H]+;83.0864:[C6H10]+H+;103.075:[C5H9O2+H]+H+ UHFFFAOYSA PZJHKWPDHIXZDA 33.434574751535266 67.0541_363.3;83.0864_499.5;103.075_999.0 3 13 1177 1177_CNP0119362 0.7454609971123024 0.161843138565635 InChI=1S/C20H34O5/c1-7-18(4,22)11-8-14-19(5,16-10-13-20(14,6)24-16)12-9-15(21)17(2,3)25-23/h7,14,16,22-23H,1,8-13H2,2-6H3 1144.0;708.0;808.0;1191.0 2 57.0701:[C]([C])[C][C];67.0541:[C](=[C])[C]([C])[C];83.0864:[C](=[C])[C]([C])[C][C];103.075:[C]([C])C([C])([C])O[O] 354.2406241879999 CNP0248421 C20H34O5 57.0701:[C4H7+H]+H+;67.0541:[C5H7]+;83.0864:[C6H9+H]+H+;103.075:[C5H9O2+H]+H+ UHFFFAOYSA NFIODVWANULQDK 31.80976889309062 57.0701_617.6;67.0541_363.3;83.0864_499.5;103.075_999.0 4 13 1177 1177_CNP0248421 0.582739143719106 0.1606781707235034 InChI=1S/C20H34O5/c1-15(17(22)9-12-19(2,3)24)6-5-11-20(4)18(23)8-7-16(10-13-21)14-25-20/h9-10,12,15,18,21,23-24H,5-8,11,13-14H2,1-4H3 696.0;708.0;1268.0;1144.0 2 57.0701:[C]([C])[C][C];67.0541:[C](=[C])[C]([C])[C];83.0864:[C][C]C(=[C][C])[C];103.075:C([C])([C])([C][O])O[C] 354.240624188 CNP0270237 C20H34O5 57.0701:[C4H8]+H+;67.0541:[C5H7]+;83.0864:[C6H8+2H]+H+;103.075:[C5H9O2+H]+H+ UHFFFAOYSA IOVYOEUUUASOTO 31.580798062726625 57.0701_617.6;67.0541_363.3;83.0864_499.5;103.075_999.0 4 13 1177 1177_CNP0270237 0.8135851190400655 0.1434207787835281 InChI=1S/C20H34O5/c1-13(2)18(23)9-7-16(4)11-19(24)14(3)5-6-15(22)17(19,12-21)8-10-20(16,18)25/h13,15,21-25H,3,5-12H2,1-2,4H3 1256.0;1156.0;1056.0;1492.0 2 57.0701:[C]([C])([C])[C];67.0541:[C]([C])([C])[C][C];83.0864:[C]([C])[C][C]([C])[C];103.075:[C]([C])([C]([C])[C][O])[O] 354.240624188 CNP0017768 C20H34O5 57.0701:[C4H6+2H]+H+;67.0541:[C5H8-H]+;83.0864:[C6H10]+H+;103.075:[C5H9O2+H]+H+ UHFFFAOYSA MYPYURLVVROASX 28.188910991249244 57.0701_617.6;67.0541_363.3;83.0864_499.5;103.075_999.0 4 13 1177 1177_CNP0017768 0.5580836851080467 0.1352835507148672 InChI=1S/C20H34O5/c1-18(11-22)8-13(23)9-19(2)14-6-16(24)20(3,17(25)10-21)7-12(14)4-5-15(18)19/h7,13-17,21-25H,4-6,8-11H2,1-3H3 1256.0;1392.0;696.0 2 57.0701:[C]([C])([C])[C];67.0541:[C]([C][C]=[C])[C];103.075:[C]([C][C]([C])[C][O])[O] 354.240624188 CNP0197456 C20H34O5 57.0701:[C4H6+2H]+H+;67.0541:[C5H6]+H+;103.075:[C5H10O2]+H+ UHFFFAOYSA SIIIHYPTDANNMJ 26.589563953194247 57.0701_617.6;67.0541_363.3;103.075_999.0 3 13 1177 1177_CNP0197456 0.684836172989475 0.1332405492734238 InChI=1S/C20H34O5/c1-17(10-21)14-4-3-12-9-13-16(24)20(12,8-7-19(13,25)11-22)18(14,2)6-5-15(17)23/h12-16,21-25H,3-11H2,1-2H3 1492.0;1492.0;696.0 2 57.0701:[C][C][C][C];67.0541:[C]([C][C][C])[C];103.075:[C]([C])([C]([C])[C][O])[O] 354.240624188 CNP0263284 C20H34O5 57.0701:[C4H7+H]+H+;67.0541:[C5H8-H]+;103.075:[C5H10O2]+H+ UHFFFAOYSA GIQDPUUXQYRZEP 26.18801833144884 57.0701_617.6;67.0541_363.3;103.075_999.0 3 13 1177 1177_CNP0263284 0.4843273557832361 0.116048096669891 InChI=1S/C20H34O5/c1-17(10-21)15-8-14(23)13-7-12-9-19(13,5-6-20(12,25)11-22)18(15,2)4-3-16(17)24/h12-16,21-25H,3-11H2,1-2H3 1492.0;696.0 2 57.0701:[C]([C])[C][C];103.075:[C]([C])([C]([C])[C][O])[O] 354.240624188 CNP0372338 C20H34O5 57.0701:[C4H7+H]+H+;103.075:[C5H10O2]+H+ UHFFFAOYSA LTHPPVQPTRGONE 22.808894885928147 57.0701_617.6;103.075_999.0 2 13 1177 1177_CNP0372338 0.4778738171138455 0.0820758733310813 InChI=1S/C21H30N4O/c1-21(2)16(13-20(21)22)12-17-14-19(26-23-17)15-24-8-10-25(11-9-24)18-6-4-3-5-7-18/h3-7,14,16,20H,8-13,15,22H2,1-2H3 1144.0;1101.0;753.0 2 57.0701:[C]([C])([C])[C];67.0541:[C]([C])[C]([C])[C];83.0864:[C]1[C][C]C1([C])[C] 354.24196158 CNP0004931 C21H30N4O 57.0701:[C4H7+H]+H+;67.0541:[C5H8-H]+;83.0864:[C6H9+H]+H+ UHFFFAOYSA MXMUICPHSODABU 16.1317593411689 57.0701_617.6;67.0541_363.3;83.0864_499.5 3 13 1177 1177_CNP0004931 0.3219005505570185 0.0754847006980789 InChI=1S/C20H34O5/c1-14(22)6-5-7-15(13-21)8-9-17-16(19(2,3)25)10-11-20(17,4)12-18(23)24/h7,16-17,21,25H,5-6,8-13H2,1-4H3,(H,23,24) 1144.0;1144.0;1056.0 2 57.0701:[C]([C])[C][C];67.0541:[C]([C])[C]([C])[C];83.0864:[C][C][C][C]([C])[C] 354.240624188 CNP0414183 C20H34O5 57.0701:[C4H7+H]+H+;67.0541:[C5H8-H]+;83.0864:[C6H10]+H+ UHFFFAOYSA RFCAZPGZLODABO 14.836284722668225 57.0701_617.6;67.0541_363.3;83.0864_499.5 3 13 1177 1177_CNP0414183 0.7978830621415935 0.0451380923650056 InChI=1S/C21H30N4O/c1-24-15-23-18-13-16(7-9-20(18)24)8-10-21(26)22-14-17-5-4-12-25-11-3-2-6-19(17)25/h7,9,13,15,17,19H,2-6,8,10-12,14H2,1H3,(H,22,26) 653.0;1158.0 2 57.0701:[C]([C][C])[C];67.0541:[C]([C][C])[C][C] 354.24196158 CNP0102497 C21H30N4O 57.0701:[C4H8]+H+;67.0541:[C5H9-2H]+ UHFFFAOYSA UITRTFADCURFKT 8.871752606450546 57.0701_617.6;67.0541_363.3 2 13 1177 1177_CNP0102497 0.31274448983659026 1.0 InChI=1S/C20H36O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(21)20(2,23-3)24-19(17)22/h16,18,21H,4-15H2,1-3H3 1044.0;1044.0;1044.0;796.0;1144.0;1144.0;796.0;796.0 2 81.07:[C]([C])[C][C][C]=[C];95.0855:[C]([C])[C][C][C][C]=[C];97.0655:[C]([C])[C][C]=[C][C][O];97.1011:[C]([C])[C][C][C][C][C];127.1114:[C]([C])[C][C][C][C]=[C][C][O];183.1737:[C]([C])[C][C][C][C][C][C][C][C]=[C][C][O];197.0783:[C]([C])[C][C][C]=C1[C]([C](O[C])OC1=O)[O];240.2327:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C]=[C][C][O] 340.261359632 CNP0258670 C20H36O4 81.07:[C6H9]+;95.0855:[C7H11]+;97.0655:[C6H9O]+;97.1011:[C7H14-H]+;127.1114:[C8H13O+H]+H+;183.1737:[C12H21O+H]+H+;197.0783:[C10H14O4-H]+;240.2327:[C16H30O+H]+H+ UHFFFAOYSA YLCXJNOKPGBEPM 163.2295508139507 81.07_150.9;95.0855_165.1;97.0655_91.7;97.1011_108.1;127.1114_81.6;183.1737_244.7;197.0783_224.3;240.2327_999.0 8 13 1178 1178_CNP0258670 0.8095392932490142 0.932792216333516 InChI=1S/C20H36O4/c1-6-9-10-15(4)11-16(5)13-20(8-3)14-17(7-2)18(23-24-20)12-19(21)22/h13,15,17-18H,6-12,14H2,1-5H3,(H,21,22) 796.0;796.0;842.0;696.0;942.0;942.0;1160.0;1042.0 2 81.07:[C]([C])[C]C([C])=[C];95.0855:[C]([C])([C])[C]C([C])=[C];97.0655:[C]([C])[C]([C]=[C][C])[O];97.1011:[C]([C])([C])[C]C([C])=[C];127.1114:[C]([C])C([C]=C([C])[C])([C])[O];183.1737:[C]([C])[C]([C]=C([C])[C][C]([C])[C][C][C])[O];197.0783:[C]([C])C1([C])[C][C]([C])[C]([C]C(=O)[O])OO1;240.2327:[C]([C])[C][C]C([C][C])([C]=C([C])[C][C]([C])[C][C][C])[O] 340.261359632 CNP0353387 C20H36O4 81.07:[C6H10-H]+;95.0855:[C7H12-H]+;97.0655:[C6H9O]+;97.1011:[C7H12]+H+;127.1114:[C8H13O+H]+H+;183.1737:[C12H21O+H]+H+;197.0783:[C10H15O4-2H]+;240.2327:[C16H29O+2H]+H+ UHFFFAOYSA IVJFFFBKADEWIF 152.25925447486935 81.07_150.9;95.0855_165.1;97.0655_91.7;97.1011_108.1;127.1114_81.6;183.1737_244.7;197.0783_224.3;240.2327_999.0 8 13 1178 1178_CNP0353387 0.8421571497756078 0.8841952019659635 InChI=1S/C20H36O4/c1-3-4-5-12-15-19(24-18(2)21)16-13-10-8-6-7-9-11-14-17-20(22)23/h10,13,19H,3-9,11-12,14-17H2,1-2H3,(H,22,23) 796.0;796.0;708.0;696.0;808.0;708.0;808.0 2 81.07:[C][C][C][C]=[C][C];95.0855:[C]([C][C][C]=[C][C])[C];97.0655:[C]([C])[C][C][C][C]=O;97.1011:[C]([C][C])[C][C][C][C];127.1114:[C]([C][C])[C][C][C][C][C]=O;183.1737:[C]([C])[C][C][C][C][C]([C][C]=[C][C][C])[O];240.2327:[C]([C])[C][C][C][C][C]([C][C]=[C][C][C][C][C][C][C])[O] 340.261359632 CNP0219652 C20H36O4 81.07:[C6H10-H]+;95.0855:[C7H12-H]+;97.0655:[C6H9O]+;97.1011:[C7H13]+;127.1114:[C8H13O+H]+H+;183.1737:[C12H22O]+H+;240.2327:[C16H30O+H]+H+ UHFFFAOYSA OZNJPDLVWMTLKB 144.32678564875465 81.07_150.9;95.0855_165.1;97.0655_91.7;97.1011_108.1;127.1114_81.6;183.1737_244.7;240.2327_999.0 7 13 1178 1178_CNP0219652 0.9388261357516857 0.8221450618279876 InChI=1S/C20H38O4/c21-19(22)17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20(23)24/h1-18H2,(H,21,22)(H,23,24)/p-2 808.0;796.0;708.0;708.0;808.0 2 97.0655:[C]([C])[C][C][C][C]=O;97.1011:[C]([C])[C][C][C][C][C];127.1114:[C]([C])[C][C][C][C][C][C]=O;183.1737:[C]([C][C])[C][C][C][C][C][C][C][C][C]=O;240.2327:[C]([C][C][C][C][C][C])[C][C][C][C][C][C][C][C][C]=O 340.26245679181994 CNP0029321 C20H36O4-2 97.0655:[C6H10O-H]+;97.1011:[C7H14-H]+;127.1114:[C8H14O]+H+;183.1737:[C12H22O]+H+;240.2327:[C16H30O+H]+H+ UHFFFAOYSA JJOJFIHJIRWASH 134.19836914609016 97.0655_91.7;97.1011_108.1;127.1114_81.6;183.1737_244.7;240.2327_999.0 5 13 1178 1178_CNP0029321 0.9639058668291184 0.8132335635048995 InChI=1S/C20H36O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-18(20(23)24-3)19(22)17(2)21/h16,19,22H,4-15H2,1-3H3 1160.0;1160.0;796.0;796.0;796.0 2 81.07:[C]([C])[C][C][C][C];95.0855:[C]([C])[C][C][C][C][C];97.1011:[C]([C])[C][C][C][C][C];197.0783:[C]([C])[C][C][C]=C([C]([C]=O)[O])C(=O)O[C];240.2327:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C]=[C][C][O] 340.26135963199994 CNP0241978 C20H36O4 81.07:[C6H11-2H]+;95.0855:[C7H13-2H]+;97.1011:[C7H14-H]+;197.0783:[C10H14O4-H]+;240.2327:[C16H30O+H]+H+ UHFFFAOYSA GRBBECUHXQCEBW 132.7437492777332 81.07_150.9;95.0855_165.1;97.1011_108.1;197.0783_224.3;240.2327_999.0 5 13 1178 1178_CNP0241978 0.8533782099634863 0.8069993095697066 InChI=1S/C20H36O4/c1-5-9-11-16(6-2)12-10-13-20(8-4)15-17(7-3)18(23-24-20)14-19(21)22/h9,11,16-18H,5-8,10,12-15H2,1-4H3,(H,21,22) 796.0;796.0;1042.0;348.0;842.0;942.0;1042.0 2 81.07:[C]([C])[C][C]=[C][C];95.0855:[C]([C])[C]([C]=[C][C])[C];97.0655:[C]([C])C([C][C])([C])[O];97.1011:[C]([C])[C]=[C][C][C][C];127.1114:[C]([C])[C][C]C([C][C])([C])[O];183.1737:[C]([C])[C]([C]=[C][C])[C][C][C][C]([C][C])[O];240.2327:[C]([C])[C]([C]=[C][C])[C][C][C]C([C][C])([C][C][C][C])[O] 340.261359632 CNP0164976 C20H36O4 81.07:[C6H10-H]+;95.0855:[C7H12-H]+;97.0655:[C6H11O-2H]+;97.1011:[C7H13]+;127.1114:[C8H15O]+;183.1737:[C12H21O+H]+H+;240.2327:[C16H29O+2H]+H+ UHFFFAOYSA KCBAKIPOBYUWOG 131.72613480823156 81.07_150.9;95.0855_165.1;97.0655_91.7;97.1011_108.1;127.1114_81.6;183.1737_244.7;240.2327_999.0 7 13 1178 1178_CNP0164976 0.8270518380052994 0.8069993095697066 InChI=1S/C20H36O4/c1-6-10-16(7-2)11-15(5)13-20(9-4)14-17(8-3)18(23-24-20)12-19(21)22/h6,10,15-18H,7-9,11-14H2,1-5H3,(H,21,22) 796.0;796.0;1042.0;348.0;842.0;942.0;1042.0 2 81.07:[C]([C])[C]([C]=[C])[C];95.0855:[C]([C])=[C][C][C][C][C];97.0655:[C]([C])[C]([C][C][C])[O];97.1011:[C]([C])=[C][C]([C][C])[C];127.1114:[C]([C])[C][C]C([C][C])([C])[O];183.1737:[C]([C])[C]([C]=[C])[C][C]([C])[C][C]([C][C])[O];240.2327:[C]([C])[C]([C]=[C])[C][C]([C])[C]C([C][C])([C][C][C][C])[O] 340.261359632 CNP0230822 C20H36O4 81.07:[C6H10-H]+;95.0855:[C7H12-H]+;97.0655:[C6H11O-2H]+;97.1011:[C7H13]+;127.1114:[C8H15O]+;183.1737:[C12H21O+H]+H+;240.2327:[C16H29O+2H]+H+ UHFFFAOYSA OPGLOTCFFKFOLY 131.72613480823156 81.07_150.9;95.0855_165.1;97.0655_91.7;97.1011_108.1;127.1114_81.6;183.1737_244.7;240.2327_999.0 7 13 1178 1178_CNP0230822 0.8270518380052994 0.8069993095697066 InChI=1S/C20H36O4/c1-6-9-10-17(7-2)11-15(4)13-20(8-3)14-16(5)18(23-24-20)12-19(21)22/h9-10,15-18H,6-8,11-14H2,1-5H3,(H,21,22) 796.0;796.0;1042.0;348.0;842.0;942.0;1042.0 2 81.07:[C]([C])[C][C]=[C][C];95.0855:[C]([C])[C]([C]=[C][C])[C];97.0655:[C]([C])[C]([C][C][C])[O];97.1011:[C]([C])[C]=[C][C][C][C];127.1114:[C]([C])C([C][C]([C])[C])([C])[O];183.1737:[C]([C])[C]([C]=[C])[C][C]([C])[C][C]([C][C])[O];240.2327:[C]([C])[C]([C]=[C][C])[C][C]([C])[C]C([C][C])([C][C][C])[O] 340.261359632 CNP0331412 C20H36O4 81.07:[C6H10-H]+;95.0855:[C7H12-H]+;97.0655:[C6H11O-2H]+;97.1011:[C7H13]+;127.1114:[C8H15O]+;183.1737:[C12H21O+H]+H+;240.2327:[C16H29O+2H]+H+ UHFFFAOYSA MJDZHHOHHNSIDH 131.72613480823156 81.07_150.9;95.0855_165.1;97.0655_91.7;97.1011_108.1;127.1114_81.6;183.1737_244.7;240.2327_999.0 7 13 1178 1178_CNP0331412 0.8270518380052994 0.7742100878676421 InChI=1S/C20H36O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h12,14,16-19,21-22H,2-11,13,15H2,1H3,(H,23,24) 808.0;1044.0;708.0;972.0;348.0;896.0;1244.0 2 81.07:[C]([C])[C][C][C][C];95.0855:[C]([C][C][C][C])[C][C];97.0655:[C]([C][C])[C][C][C]=O;97.1011:[C]([C])[C][C][C][C][C];127.1114:[C]([C])[C][C][C][C]([C]=[C])[O];183.1737:[C]([C][C][C][C]1[C]([C]=[C])[C][C][C]1[O])[C];240.2327:[C]([C])[C][C][C][C]([C]=[C][C]([C][C])[C][C][C][C][C])[O] 340.261359632 CNP0350211 C20H36O4 81.07:[C6H10-H]+;95.0855:[C7H11]+;97.0655:[C6H9O]+;97.1011:[C7H12]+H+;127.1114:[C8H15O]+;183.1737:[C12H20O+2H]+H+;240.2327:[C16H29O+2H]+H+ UHFFFAOYSA HYBPXYQCXNOTFK 126.37396487826452 81.07_150.9;95.0855_165.1;97.0655_91.7;97.1011_108.1;127.1114_81.6;183.1737_244.7;240.2327_999.0 7 13 1178 1178_CNP0350211 1.0 0.7636231349607222 InChI=1S/C20H36O4/c1-2-3-7-10-16(22)12-13-18-17(19(23)15-20(18)24)11-8-5-4-6-9-14-21/h12-13,16-18,20-22,24H,2-11,14-15H2,1H3 808.0;908.0;796.0;708.0;348.0;1144.0;1244.0 2 81.07:[C]([C])[C][C][C][C];95.0855:[C]([C][C][C][C])[C][C];97.0655:[C]([C])[C][C]([C]=[C])[O];97.1011:[C]([C][C][C][C])[C][C];127.1114:[C]([C])[C][C][C][C]([C]=[C])[O];183.1737:[C]([C])[C][C][C][C]([C]=[C][C][C][C][C])[O];240.2327:[C]([C])[C][C][C][C]([C]=[C][C][C][C][C][C][C][C][C])[O] 340.26135963199994 CNP0221445 C20H36O4 81.07:[C6H10-H]+;95.0855:[C7H13-2H]+;97.0655:[C6H10O-H]+;97.1011:[C7H13]+;127.1114:[C8H15O]+;183.1737:[C12H21O+H]+H+;240.2327:[C16H29O+2H]+H+ UHFFFAOYSA CMHCOGHTKXUQKW 124.64586131077954 81.07_150.9;95.0855_165.1;97.0655_91.7;97.1011_108.1;127.1114_81.6;183.1737_244.7;240.2327_999.0 7 13 1178 1178_CNP0221445 0.9054557127096705 0.7389737454722303 InChI=1S/C20H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(21)20(23)24-19(17)22/h9-10,17-18,20-21,23H,2-8,11-16H2,1H3 796.0;796.0;1056.0;696.0;1044.0;1144.0;1244.0 2 81.07:[C]([C])[C][C][C]=[C];95.0855:[C]([C])[C][C][C][C]=[C];97.0655:[C]([C])[C][C][C][C]=O;97.1011:[C]([C])[C][C][C][C]=[C];127.1114:[C]([C])[C][C][C][C][C][C][O];183.1737:[C]([C])[C]=[C][C][C][C][C][C][C][C][C][O];240.2327:[C]([C])[C][C][C][C][C]=[C][C][C][C][C][C][C][C][C][O] 340.261359632 CNP0318812 C20H36O4 81.07:[C6H10-H]+;95.0855:[C7H12-H]+;97.0655:[C6H9O]+;97.1011:[C7H12]+H+;127.1114:[C8H15O]+;183.1737:[C12H21O+H]+H+;240.2327:[C16H29O+2H]+H+ UHFFFAOYSA VDUIQHBYJYLMJO 120.6223525367349 81.07_150.9;95.0855_165.1;97.0655_91.7;97.1011_108.1;127.1114_81.6;183.1737_244.7;240.2327_999.0 7 13 1178 1178_CNP0318812 0.842263299323496 0.737904493250069 InChI=1S/C20H36O4/c1-23-19(21)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20(22)24-2/h3-4H,5-18H2,1-2H3 796.0;796.0;708.0;696.0;808.0;1191.0;1291.0 2 81.07:[C](=[C])[C][C][C][C];95.0855:[C](=[C])[C][C][C][C][C];97.0655:[C]([C])[C][C][C][C]=O;97.1011:[C](=[C])[C][C][C][C][C];127.1114:[C]([C])[C][C][C][C][C][C]=O;183.1737:[C](=[C][C])[C][C][C][C][C][C][C][C]O[C];240.2327:[C](=[C][C][C][C][C][C])[C][C][C][C][C][C][C][C]O[C] 340.26135963199994 CNP0388243 C20H36O4 81.07:[C6H10-H]+;95.0855:[C7H12-H]+;97.0655:[C6H9O]+;97.1011:[C7H12]+H+;127.1114:[C8H13O+H]+H+;183.1737:[C12H21O+H]+H+;240.2327:[C16H29O+2H]+H+ UHFFFAOYSA HGGLIXDRUINGBB 120.44781897680468 81.07_150.9;95.0855_165.1;97.0655_91.7;97.1011_108.1;127.1114_81.6;183.1737_244.7;240.2327_999.0 7 13 1178 1178_CNP0388243 0.9955823015225514 0.723868859225943 InChI=1S/C20H36O4/c1-13(12-17(22)23)8-10-18(3)14(2)9-11-19(4)15(18)6-7-16(21)20(19,5)24/h13-16,21,24H,6-12H2,1-5H3,(H,22,23) 1244.0;1244.0;708.0;1044.0;1256.0;1144.0;1244.0 2 81.07:[C]([C])([C])[C]([C])[C];95.0855:[C][C][C]([C])[C]([C])[C];97.0655:[C][C][C]([C])[C][C]=O;97.1011:[C][C][C]([C])[C]([C])[C];127.1114:[C]([C][C]([C])[C][C]=O)[C][C];183.1737:[C]1[C][C]([C])C([C])([C])[C]C1([C])[C]([C])[O];240.2327:[C]([C][C]1C([C])([C][C][C][C])[C]([C])[C][C][C]1[C])[C][O] 340.26135963199994 CNP0121928 C20H36O4 81.07:[C6H11-2H]+;95.0855:[C7H13-2H]+;97.0655:[C6H9O]+;97.1011:[C7H13]+;127.1114:[C8H12O+2H]+H+;183.1737:[C12H21O+H]+H+;240.2327:[C16H29O+2H]+H+ UHFFFAOYSA HXWFNTAOIMPSJN 118.1567887396576 81.07_150.9;95.0855_165.1;97.0655_91.7;97.1011_108.1;127.1114_81.6;183.1737_244.7;240.2327_999.0 7 13 1178 1178_CNP0121928 0.9929880739434126 0.7236444129205661 InChI=1S/C20H36O4/c1-13(11-17(22)23)7-8-14-19(4)10-6-9-18(2,3)15(19)12-16(21)20(14,5)24/h13-16,21,24H,6-12H2,1-5H3,(H,22,23) 1244.0;1592.0;708.0;1044.0;1044.0;1144.0;1244.0 2 81.07:[C]([C][C]([C])[C])[C];95.0855:[C]([C][C])C([C])([C])[C];97.0655:[C][C][C]([C])[C][C]=O;97.1011:[C]([C])C([C])([C])[C][C];127.1114:[C]([C][C]([C])[C])[C][C]([C])[O];183.1737:[C]1[C][C]C([C])([C][C]([C])[O])[C]C1([C])[C];240.2327:[C]([C][C][C])[C](C1([C])[C][C][C]C([C])([C])[C]1)[C]([C])[O] 340.261359632 CNP0425025 C20H36O4 81.07:[C6H11-2H]+;95.0855:[C7H13-2H]+;97.0655:[C6H9O]+;97.1011:[C7H13]+;127.1114:[C8H15O]+;183.1737:[C12H21O+H]+H+;240.2327:[C16H29O+2H]+H+ UHFFFAOYSA LACGHZYLBIIQEJ 118.12015247004908 81.07_150.9;95.0855_165.1;97.0655_91.7;97.1011_108.1;127.1114_81.6;183.1737_244.7;240.2327_999.0 7 13 1178 1178_CNP0425025 0.9928882401509209 0.7219397709935954 InChI=1S/C20H36O4/c1-13(12-17(22)23)6-7-15-19(4)10-9-16(21)18(2,3)14(19)8-11-20(15,5)24/h13-16,21,24H,6-12H2,1-5H3,(H,22,23) 1156.0;1492.0;708.0;1392.0;1044.0;1144.0;1244.0 2 81.07:[C][C][C][C]([C])[C];95.0855:[C]([C])[C]([C])[C][C][C];97.0655:[C][C][C]([C])[C][C]=O;97.1011:[C]([C])[C]([C])[C][C][C];127.1114:[C]([C][C]([C])[C])[C][C]([C])[O];183.1737:[C]1[C][C](C([C])([C])[C]([C])C1([C])[C][C])[O];240.2327:[C]([C][C][C])[C]C1([C])[C][C][C](C([C])([C])[C]1[C][C])[O] 340.261359632 CNP0327530 C20H36O4 81.07:[C6H10-H]+;95.0855:[C7H12-H]+;97.0655:[C6H9O]+;97.1011:[C7H12]+H+;127.1114:[C8H15O]+;183.1737:[C12H21O+H]+H+;240.2327:[C16H29O+2H]+H+ UHFFFAOYSA QBLCBVUJOBOSCE 117.84190453401102 81.07_150.9;95.0855_165.1;97.0655_91.7;97.1011_108.1;127.1114_81.6;183.1737_244.7;240.2327_999.0 7 13 1178 1178_CNP0327530 0.9707522373179196 0.720421027991317 InChI=1S/C20H36O4/c1-13(11-16(22)23)7-8-15-19(4)10-6-9-18(2,3)17(19)14(21)12-20(15,5)24/h13-15,17,21,24H,6-12H2,1-5H3,(H,22,23) 1244.0;1592.0;708.0;1392.0;1044.0;1144.0;1244.0 2 81.07:[C]([C][C]([C])[C])[C];95.0855:[C]([C][C])C([C])([C])[C];97.0655:[C][C][C]([C])[C][C]=O;97.1011:[C]([C][C])C([C])([C])[C];127.1114:[C]([C][C][C])[C]C([C])([C])[O];183.1737:[C]1[C][C]C([C])([C][C])[C]([C][O])C1([C])[C];240.2327:[C]([C][C][C])[C](C1([C])[C][C][C]C([C])([C])[C]1)[C]([C])[O] 340.261359632 CNP0153667 C20H36O4 81.07:[C6H11-2H]+;95.0855:[C7H13-2H]+;97.0655:[C6H9O]+;97.1011:[C7H13]+;127.1114:[C8H15O]+;183.1737:[C12H21O+H]+H+;240.2327:[C16H29O+2H]+H+ UHFFFAOYSA PMWPGPVEWNULGV 117.5940007959473 81.07_150.9;95.0855_165.1;97.0655_91.7;97.1011_108.1;127.1114_81.6;183.1737_244.7;240.2327_999.0 7 13 1178 1178_CNP0153667 0.9670321595786573 0.7179316860719533 InChI=1S/C20H36O4/c1-18(2,24)9-5-6-15-16(22)8-7-14-12-19(3,17(23)13-21)10-11-20(14,15)4/h14-15,17,21,23-24H,5-13H2,1-4H3 908.0;1156.0;1044.0;1056.0;1256.0;1256.0;1244.0 2 81.07:[C][C][C][C]([C])[C];95.0855:[C]([C][C][C]([C])[C])[C];97.0655:[C]([C])[C]C([C][C])=O;97.1011:[C]([C][C][C]([C])[C])[C];127.1114:[C]([C][C][C]([C])[C])[C][C]=O;183.1737:[C][C][C]1[C]C([C])([C][C][C]1[C])[C]([C])[O];240.2327:[C]([C][C]C([C])([C])[O])[C]C1([C])[C][C][C]([C])[C][C]1[C] 340.26135963199994 CNP0329210 C20H36O4 81.07:[C6H11-2H]+;95.0855:[C7H12-H]+;97.0655:[C6H9O]+;97.1011:[C7H12]+H+;127.1114:[C8H12O+2H]+H+;183.1737:[C12H20O+2H]+H+;240.2327:[C16H29O+2H]+H+ UHFFFAOYSA FJJJMVMQOPZHKN 117.1876666326272 81.07_150.9;95.0855_165.1;97.0655_91.7;97.1011_108.1;127.1114_81.6;183.1737_244.7;240.2327_999.0 7 13 1178 1178_CNP0329210 0.9207795514226375 0.6794062638496046 InChI=1S/C20H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(21)20(24)18(22)15-16-19(20)23/h15-18,21-22,24H,2-14H2,1H3 796.0;796.0;796.0;1256.0 2 97.1011:[C]([C])[C][C][C][C][C];127.1114:[C]([C])[C][C][C][C][C][C][O];183.1737:[C]([C])[C][C][C][C][C][C][C][C][C][C][O];240.2327:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C][O] 340.261359632 CNP0126300 C20H36O4 97.1011:[C7H14-H]+;127.1114:[C8H16O-H]+;183.1737:[C12H24O-H]+;240.2327:[C16H29O+2H]+H+ UHFFFAOYSA KTGDBJGIJSOKMB 110.89917926835544 97.1011_108.1;127.1114_81.6;183.1737_244.7;240.2327_999.0 4 13 1178 1178_CNP0126300 0.8190358052956526 0.6778677913401785 InChI=1S/C20H36O4/c1-4-5-6-7-8-12-15-19(23-2)17-18(21)14-11-9-10-13-16-20(22)24-3/h17H,4-16H2,1-3H3 708.0;796.0;696.0;1191.0;1291.0 2 97.0655:[C]([C][C])[C][C][C]=O;97.1011:[C]([C])[C][C][C][C][C];127.1114:[C]([C])[C][C][C]C(=[C])O[C];183.1737:[C]([C])[C][C][C][C][C][C]C(=[C][C])O[C];240.2327:[C]([C])[C][C][C][C][C][C]C(=[C][C][C][C][C][C])O[C] 340.261359632 CNP0268714 C20H36O4 97.0655:[C6H9O]+;97.1011:[C7H14-H]+;127.1114:[C8H14O]+H+;183.1737:[C12H21O+H]+H+;240.2327:[C16H29O+2H]+H+ UHFFFAOYSA YJUGEDOVVZWVQY 110.6480550917022 97.0655_91.7;97.1011_108.1;127.1114_81.6;183.1737_244.7;240.2327_999.0 5 13 1178 1178_CNP0268714 0.8377612442092174 0.6257608894281824 InChI=1S/C18H33N3O3/c1-23-12-16-4-3-6-20(16)10-15-11-21-7-5-14(15)8-17(21)9-19-18(22)13-24-2/h14-17H,3-13H2,1-2H3,(H,19,22)/p+1 1409.0;1349.0;1158.0 2 127.1114:[C]1[C][C][C][C]([C][N+])N1[C];183.1737:[C]([C])N([C][C]([C])[C][C])[C]([C])[C]O[C];240.2327:[C]([C])[C]([C]O[C])[N][C][C]1[C]N2[C][C][C]1[C][C]2[C] 340.25946836809 CNP0369481 C18H34N3O3+ 127.1114:[C7H13N2+H]+H+;183.1737:[C11H20NO]+H+;240.2327:[C14H25N2O+2H]+H+ UHFFFAOYSA SHAHCPXQUKZNEO 102.14266889830049 127.1114_81.6;183.1737_244.7;240.2327_999.0 3 13 1178 1178_CNP0369481 0.5217734502153324 0.6131791705218493 InChI=1S/C20H36O4/c1-5-6-7-8-10-17(3)14-20(23)24-15-18(4)12-9-11-16(2)13-19(21)22/h14,16,18H,5-13,15H2,1-4H3,(H,21,22) 796.0;796.0;708.0;696.0;808.0;1291.0 2 81.07:[C]([C])[C]C([C])=[C];95.0855:[C]([C])[C][C]C([C])=[C];97.0655:[C]([C])C([C])=[C][C]=O;97.1011:[C]([C])[C][C]C([C])=[C];127.1114:[C]([C][C][C]([C])[C][O])[C][C];240.2327:[C]([C])[C][C][C][C]C([C])=[C][C]O[C][C]([C])[C][C][C] 340.261359632 CNP0175612 C20H36O4 81.07:[C6H10-H]+;95.0855:[C7H12-H]+;97.0655:[C6H8O]+H+;97.1011:[C7H12]+H+;127.1114:[C8H16O-H]+;240.2327:[C16H29O+2H]+H+ UHFFFAOYSA HPMCDJQPMNPVHR 100.08896057275236 81.07_150.9;95.0855_165.1;97.0655_91.7;97.1011_108.1;127.1114_81.6;240.2327_999.0 6 13 1178 1178_CNP0175612 0.8006619980640819 0.5199405803205944 InChI=1S/C20H36O4/c1-6-9-10-16(7-2)13-18(21)12-15(4)11-17(8-3)19(22)14-20(23)24-5/h12,16-17,19,22H,6-11,13-14H2,1-5H3 1160.0;796.0;696.0;696.0;696.0;448.0;796.0 2 81.07:[C]([C])[C][C][C][C];95.0855:[C]([C])[C][C]C([C])=[C];97.0655:C([C])([C])=[C]C([C])=O;97.1011:[C]([C])[C][C]C([C])=[C];127.1114:[C]([C])[C]([C][C][C])[C][C]=O;183.1737:[C]([C])[C][C][C]([C][C])[C]C([C]=[C][C])=O;197.0783:C([C])([C][C][C]([C]C(=O)O[C])[O])=[C][C]=O 340.261359632 CNP0176391 C20H36O4 81.07:[C6H11-2H]+;95.0855:[C7H12-H]+;97.0655:[C6H8O]+H+;97.1011:[C7H12]+H+;127.1114:[C8H14O]+H+;183.1737:[C12H21O+H]+H+;197.0783:[C10H14O4-H]+ UHFFFAOYSA SZCLBXFHUKXOSA 84.86966737567549 81.07_150.9;95.0855_165.1;97.0655_91.7;97.1011_108.1;127.1114_81.6;183.1737_244.7;197.0783_224.3 7 13 1178 1178_CNP0176391 0.8253312356548757 0.3059184072322279 InChI=1S/C20H36O4/c1-7-17(3,23)10-11-18(4)13(2)8-9-19(5)15(18)12-14(21)16(22)20(19,6)24/h7,13-16,21-24H,1,8-12H2,2-6H3 708.0;1244.0;1244.0;1044.0;696.0;696.0 2 81.07:[C](=[C])[C]([C])[C][C];95.0855:[C][C][C]([C])[C]([C])[C];97.0655:[C]([C][C]([C])[O])[C][C];97.1011:[C][C][C]([C])[C]([C])[C];127.1114:[C](=[C])C([C])([C][C][C][C])[O];183.1737:[C](=[C])C([C])([C][C][C]([C])[C]([C])[C][C])[O] 340.26135963199994 CNP0303092 C20H36O4 81.07:[C6H9]+;95.0855:[C7H13-2H]+;97.0655:[C6H11O-2H]+;97.1011:[C7H13]+;127.1114:[C8H14O]+H+;183.1737:[C12H22O]+H+ UHFFFAOYSA POYQRVMPOBIHHI 49.93492419823582 81.07_150.9;95.0855_165.1;97.0655_91.7;97.1011_108.1;127.1114_81.6;183.1737_244.7 6 13 1178 1178_CNP0303092 0.7567247671191857 0.3050918843436729 InChI=1S/C20H36O4/c1-16(9-6-10-18(15-22)13-14-21)7-5-8-17(2)11-12-19(23)20(3,4)24/h8-9,13,19,21-24H,5-7,10-12,14-15H2,1-4H3 796.0;796.0;708.0;696.0;696.0;896.0 2 81.07:[C]([C][C])=C([C])[C];95.0855:[C]([C])C([C])=[C][C][C];97.0655:[C]([C])C(=[C][C])[C][O];97.1011:[C]([C])C([C])=[C][C][C];127.1114:[C][C][C]=C([C])[C][C][C][O];183.1737:[C]([C][C]=C([C])[C][C][C][O])C([C])=[C][C] 340.26135963199994 CNP0163939 C20H36O4 81.07:[C6H10-H]+;95.0855:[C7H12-H]+;97.0655:[C6H9O]+;97.1011:[C7H12]+H+;127.1114:[C8H14O]+H+;183.1737:[C12H20O+2H]+H+ UHFFFAOYSA OUNTWVOXOAIJPN 49.800011238399534 81.07_150.9;95.0855_165.1;97.0655_91.7;97.1011_108.1;127.1114_81.6;183.1737_244.7 6 13 1178 1178_CNP0163939 0.683384876681332 0.3050918843436729 InChI=1S/C20H36O4/c1-7-20(6,24)14-17(21)13-16(3)10-8-9-15(2)11-12-18(22)19(4,5)23/h7,9,13,17-18,21-24H,1,8,10-12,14H2,2-6H3 796.0;796.0;708.0;696.0;696.0;896.0 2 81.07:[C]([C])=C([C])[C][C];95.0855:[C]([C][C])=C([C])[C][C];97.0655:[C](=[C])C([C])([C][C])[O];97.1011:[C]([C][C])=C([C])[C][C];127.1114:[C]([C][C])=C([C])[C][C][C][O];183.1737:[C]([C][C]C([C])=[C][C]([C])[O])=C([C])[C][C] 340.261359632 CNP0264389 C20H36O4 81.07:[C6H10-H]+;95.0855:[C7H12-H]+;97.0655:[C6H9O]+;97.1011:[C7H12]+H+;127.1114:[C8H14O]+H+;183.1737:[C12H20O+2H]+H+ UHFFFAOYSA DUKIIUKDKITKSX 49.800011238399534 81.07_150.9;95.0855_165.1;97.0655_91.7;97.1011_108.1;127.1114_81.6;183.1737_244.7 6 13 1178 1178_CNP0264389 0.6894483668838288 0.3050918843436729 InChI=1S/C20H36O4/c1-15(9-11-18(22)17(3)13-14-21)7-6-8-16(2)10-12-19(23)20(4,5)24/h8-9,13,18-19,21-24H,6-7,10-12,14H2,1-5H3 796.0;796.0;708.0;696.0;696.0;896.0 2 81.07:[C]([C])=C([C])[C][C];95.0855:[C][C][C]=C([C])[C][C];97.0655:[C][C]=C([C])[C]([C])[O];97.1011:[C][C][C]=C([C])[C][C];127.1114:[C][C][C]=C([C])[C][C][C][O];183.1737:[C]([C][C]=C([C])[C][C][C][O])C([C])=[C][C] 340.26135963199994 CNP0273588 C20H36O4 81.07:[C6H10-H]+;95.0855:[C7H12-H]+;97.0655:[C6H9O]+;97.1011:[C7H12]+H+;127.1114:[C8H14O]+H+;183.1737:[C12H20O+2H]+H+ UHFFFAOYSA SFDANVRYVJAZJT 49.800011238399534 81.07_150.9;95.0855_165.1;97.0655_91.7;97.1011_108.1;127.1114_81.6;183.1737_244.7 6 13 1178 1178_CNP0273588 0.6867421861676439 0.2982529077632062 InChI=1S/C20H36O4/c1-7-8-14-24-20(4,5)18(21)13-12-16(2)10-9-11-17(3)15-19(22)23-6/h10,15,18,21H,7-9,11-14H2,1-6H3 796.0;796.0;796.0;696.0;696.0;972.0 2 81.07:[C]([C])=C([C])[C][C];95.0855:[C]([C][C])=C([C])[C][C];97.0655:[C]([C]C([C])=[C])[C][O];97.1011:[C]([C][C])=C([C])[C][C];127.1114:[C]([C][C])=C([C])[C][C][C][O];183.1737:[C]([C])[C][C]OC([C])([C])[C][C][C][C][C] 340.261359632 CNP0142123 C20H36O4 81.07:[C6H10-H]+;95.0855:[C7H12-H]+;97.0655:[C6H10O-H]+;97.1011:[C7H12]+H+;127.1114:[C8H14O]+H+;183.1737:[C12H22O]+H+ UHFFFAOYSA KLCRMOLQCQAIIJ 48.68368816314282 81.07_150.9;95.0855_165.1;97.0655_91.7;97.1011_108.1;127.1114_81.6;183.1737_244.7 6 13 1178 1178_CNP0142123 0.6077836716005626 0.2947943385764128 InChI=1S/C20H36O4/c1-2-3-13-16-19(24-23)17-14-11-9-7-5-4-6-8-10-12-15-18-20(21)22/h9,11,14,17,19,23H,2-8,10,12-13,15-16,18H2,1H3,(H,21,22) 696.0;696.0;694.0;696.0;594.0;1191.0 2 81.07:[C]([C])[C]=[C][C]=[C];95.0855:[C]([C])[C][C]=[C][C]=[C];97.0655:[C]([C])[C][C][C][C][O];97.1011:[C]([C])[C][C][C][C][C];127.1114:[C]([C])[C][C][C][C]([C]=[C])[O];183.1737:[C]([C][C][C][C][C][C][C][C][O])[C][C]=[C] 340.261359632 CNP0346780 C20H36O4 81.07:[C6H8]+H+;95.0855:[C7H10]+H+;97.0655:[C6H11O-2H]+;97.1011:[C7H13]+;127.1114:[C8H13O+H]+H+;183.1737:[C12H21O+H]+H+ UHFFFAOYSA KEXNVBSLXJLOPR 48.11914746832357 81.07_150.9;95.0855_165.1;97.0655_91.7;97.1011_108.1;127.1114_81.6;183.1737_244.7 6 13 1178 1178_CNP0346780 0.5570973812951876 0.2927755225030164 InChI=1S/C20H36O4/c1-15(2)16-7-12-18(3,22)10-6-11-19(4,23)13-9-17(21)20(5,24)14-8-16/h6-7,11-12,15-17,21-24H,8-10,13-14H2,1-5H3 796.0;796.0;796.0;696.0;696.0;1060.0 2 81.07:[C]=[C][C][C]([C])[C];95.0855:[C]=[C][C]([C])[C]([C])[C];97.0655:[C](=[C])C([C])([C][C])[O];97.1011:[C]=[C][C]([C])[C]([C])[C];127.1114:[C](=[C][C][C]([C])[C])[C]([C])[O];183.1737:[C]([C])C([C])([C]=[C][C]([C][C])[C]([C])[C])[O] 340.261359632 CNP0135274 C20H36O4 81.07:[C6H10-H]+;95.0855:[C7H12-H]+;97.0655:[C6H10O-H]+;97.1011:[C7H12]+H+;127.1114:[C8H14O]+H+;183.1737:[C12H21O+H]+H+ UHFFFAOYSA IKYKEAJCCSJHEP 47.7896170274871 81.07_150.9;95.0855_165.1;97.0655_91.7;97.1011_108.1;127.1114_81.6;183.1737_244.7 6 13 1178 1178_CNP0135274 0.73255465605041 0.2905403711992986 InChI=1S/C20H36O4/c1-2-3-7-10-16(22)12-13-18-17(19(23)15-20(18)24)11-8-5-4-6-9-14-21/h5,8,12-13,16-24H,2-4,6-7,9-11,14-15H2,1H3 708.0;708.0;796.0;808.0;348.0;1508.0 2 81.07:[C]([C][C][C][C])=[C];95.0855:[C]([C][C][C][C])=[C][C];97.0655:[C]([C])[C][C]([C]=[C])[O];97.1011:[C]([C][C][C][C])=[C][C];127.1114:[C]([C])[C][C][C][C]([C]=[C])[O];183.1737:[C]([C])[C][C][C][C]([C]=[C][C][C][C][C])[O] 340.261359632 CNP0347292 C20H36O4 81.07:[C6H9]+;95.0855:[C7H11]+;97.0655:[C6H10O-H]+;97.1011:[C7H11+H]+H+;127.1114:[C8H15O]+;183.1737:[C12H20O+2H]+H+ UHFFFAOYSA QYBXRFWLQYXAPC 47.42477428418001 81.07_150.9;95.0855_165.1;97.0655_91.7;97.1011_108.1;127.1114_81.6;183.1737_244.7 6 13 1178 1178_CNP0347292 0.6952005924027646 0.2903331628598576 InChI=1S/C20H36O4/c1-7-20(6,24)14-8-9-16(3)17(21)12-10-15(2)11-13-18(22)19(4,5)23/h7,9-10,17-18,21-24H,1,8,11-14H2,2-6H3 708.0;972.0;796.0;1172.0;896.0;896.0 2 81.07:[C](=[C])[C]([C])[C][C];95.0855:[C](=[C])[C]([C])[C][C][C];97.0655:[C]([C])=C([C])[C]([C])[O];97.1011:[C](=[C])[C]([C])[C][C][C];127.1114:[C]([C]=[C][C])[C](C([C])=[C])[O];183.1737:[C]([C][C])=C([C])[C]([C][C]=C([C])[C][C])[O] 340.26135963199994 CNP0314422 C20H36O4 81.07:[C6H9]+;95.0855:[C7H10]+H+;97.0655:[C6H10O-H]+;97.1011:[C7H10+2H]+H+;127.1114:[C8H12O+2H]+H+;183.1737:[C12H20O+2H]+H+ UHFFFAOYSA PFPFSFZDWLOUQY 47.39095176000816 81.07_150.9;95.0855_165.1;97.0655_91.7;97.1011_108.1;127.1114_81.6;183.1737_244.7 6 13 1178 1178_CNP0314422 0.6781632646384276 0.2785374596270036 InChI=1S/C20H36O4/c1-14-8-7-11-19(3,4)16(14)9-12-20(5,23)13-10-17(21)15(2)18(22)24-6/h15-17,21,23H,1,7-13H2,2-6H3 1044.0;1044.0;1244.0;1044.0;1044.0;896.0 2 81.07:[C]([C][C])C(=[C])[C];95.0855:[C](=[C])[C]([C])[C]([C])[C];97.0655:[C]([C][C])C([C])([C])[O];97.1011:[C]([C])C([C])([C])[C][C];127.1114:[C]([C][C][C]([C])[C])[C]([C])[O];183.1737:[C]1[C][C][C]([C])[C]([C][C][C]([C])[O])C1=[C] 340.261359632 CNP0320465 C20H36O4 81.07:[C6H9]+;95.0855:[C7H11]+;97.0655:[C6H11O-2H]+;97.1011:[C7H13]+;127.1114:[C8H15O]+;183.1737:[C12H20O+2H]+H+ UHFFFAOYSA OKRBMWPDGMFNRO 45.46554441977473 81.07_150.9;95.0855_165.1;97.0655_91.7;97.1011_108.1;127.1114_81.6;183.1737_244.7 6 13 1178 1178_CNP0320465 0.7212260613367962 0.2747700526535805 InChI=1S/C20H36O4/c1-14-8-7-11-19(3,4)16(14)9-12-20(5,23)13-10-17(21)15(2)18(22)24-6/h15,17,21,23H,7-13H2,1-6H3 1044.0;1044.0;1408.0;1144.0;1144.0;896.0 2 81.07:[C]([C][C])C([C])=[C];95.0855:[C]([C])=C([C])[C]([C])[C];97.0655:[C]([C][C])C([C])([C])[O];97.1011:[C]([C])=C([C])[C]([C])[C];127.1114:[C]([C][C]=[C][C])C([C])([C])[O];183.1737:[C]1[C][C]C([C])([C])C([C][C][C]([C])[O])=[C]1 340.261359632 CNP0431623 C20H36O4 81.07:[C6H9]+;95.0855:[C7H11]+;97.0655:[C6H10O-H]+;97.1011:[C7H11+H]+H+;127.1114:[C8H13O+H]+H+;183.1737:[C12H20O+2H]+H+ UHFFFAOYSA MQJKJXDCFQMCGC 44.85059227176954 81.07_150.9;95.0855_165.1;97.0655_91.7;97.1011_108.1;127.1114_81.6;183.1737_244.7 6 13 1178 1178_CNP0431623 0.7488387406684203 0.2737509703400192 InChI=1S/C20H36O4/c1-14(2)20-11-8-15(3)6-7-16(21)18(4,23)10-9-17(22)19(5,24-20)12-13-20/h8,14,16-17,21-23H,6-7,9-13H2,1-5H3 796.0;1156.0;796.0;1320.0;696.0;1156.0 2 81.07:[C][C]C([C])=[C][C];95.0855:[C]([C]C([C])=[C][C])[C];97.0655:[C]([C]C([C])=[C])[C][O];97.1011:[C]([C])[C]([C])[C]([C])[C];127.1114:[C]1[C][C]([C])O[C]1[C]([C])[C];183.1737:[C]([C]C([C])=[C][C][C]([C])[C]([C])[C])[C][O] 340.261359632 CNP0102042 C20H36O4 81.07:[C6H10-H]+;95.0855:[C7H9+H]+H+;97.0655:[C6H10O-H]+;97.1011:[C7H12]+H+;127.1114:[C8H14O]+H+;183.1737:[C12H21O+H]+H+ UHFFFAOYSA SNFUHGCKRJZRPU 44.68424792348448 81.07_150.9;95.0855_165.1;97.0655_91.7;97.1011_108.1;127.1114_81.6;183.1737_244.7 6 13 1178 1178_CNP0102042 0.6258775552553223 0.2655740891129038 InChI=1S/C20H36O4/c1-13(9-11-21)6-7-16-19(4)12-14(22)17(23)18(2,3)15(19)8-10-20(16,5)24/h9,14-17,21-24H,6-8,10-12H2,1-5H3 708.0;1056.0;1044.0;1256.0;1144.0;1144.0 2 81.07:[C][C]C([C])=[C][C];95.0855:[C]([C]C([C])=[C][C])[C];97.0655:[C]([C][C]=[C][C][O])[C];97.1011:[C]([C]C([C])=[C][C])[C];127.1114:[C]([C]C([C])=[C])[C][C]([C])[O];183.1737:[C]1[C][C]([C]([C])[C])[C]([C])[C]([C])C1([C])[O] 340.261359632 CNP0140702 C20H36O4 81.07:[C6H9]+;95.0855:[C7H10]+H+;97.0655:[C6H9O]+;97.1011:[C7H10+2H]+H+;127.1114:[C8H13O+H]+H+;183.1737:[C12H21O+H]+H+ UHFFFAOYSA QAOKXODNDNENDR 43.349539273723416 81.07_150.9;95.0855_165.1;97.0655_91.7;97.1011_108.1;127.1114_81.6;183.1737_244.7 6 13 1178 1178_CNP0140702 0.7905857950418529 0.2640864659120056 InChI=1S/C20H36O4/c1-13(15(22)12-21)8-10-18(3)14(2)9-11-19(4)16(18)6-7-17(23)20(19,5)24/h14-17,21-24H,1,6-12H2,2-5H3 1044.0;1244.0;708.0;1044.0;1256.0;1144.0 2 81.07:[C]([C][C]=[C])[C][C];95.0855:[C][C][C]([C])[C]([C])[C];97.0655:[C][C]C(=[C])[C]([C])[O];97.1011:[C][C][C]([C])[C]([C])[C];127.1114:[C]([C]C(=[C])[C]([C])[O])[C][C];183.1737:[C]1[C][C]([C])C([C])([C])[C]C1([C])[C]([C])[O] 340.26135963199994 CNP0322899 C20H36O4 81.07:[C6H9]+;95.0855:[C7H13-2H]+;97.0655:[C6H9O]+;97.1011:[C7H13]+;127.1114:[C8H12O+2H]+H+;183.1737:[C12H21O+H]+H+ UHFFFAOYSA LSKHIBVYFGKXGG 43.10671520686037 81.07_150.9;95.0855_165.1;97.0655_91.7;97.1011_108.1;127.1114_81.6;183.1737_244.7 6 13 1178 1178_CNP0322899 0.7260544039651018 0.2603967910791465 InChI=1S/C20H36O4/c1-13(14(22)12-21)6-7-16-19(4)10-9-17(23)18(2,3)15(19)8-11-20(16,5)24/h14-17,21-24H,1,6-12H2,2-5H3 1156.0;1492.0;708.0;1392.0;1044.0;1144.0 2 81.07:[C][C][C][C]([C])[C];95.0855:[C]([C])[C]([C])[C][C][C];97.0655:[C][C]C(=[C])[C]([C])[O];97.1011:[C]([C])[C]([C])[C][C][C];127.1114:[C][C][C](C([C])([C])[C][C])[O];183.1737:[C]1[C][C](C([C])([C])[C]([C])C1([C])[C][C])[O] 340.261359632 CNP0068136 C20H36O4 81.07:[C6H10-H]+;95.0855:[C7H12-H]+;97.0655:[C6H9O]+;97.1011:[C7H12]+H+;127.1114:[C8H15O]+;183.1737:[C12H21O+H]+H+ UHFFFAOYSA LEMHIBKCYLVJLL 42.50445124124326 81.07_150.9;95.0855_165.1;97.0655_91.7;97.1011_108.1;127.1114_81.6;183.1737_244.7 6 13 1178 1178_CNP0068136 0.7224959525431102 0.2597421539498241 InChI=1S/C20H36O4/c1-17(2,23)15(21)6-9-18(3)11-14-13(18)5-8-19(4)12-20(14,24)10-7-16(19)22/h13-16,21-24H,5-12H2,1-4H3 1044.0;1044.0;908.0;1144.0;1056.0;1256.0 2 81.07:[C]1[C]C([C])([C])[C]1;95.0855:[C][C][C]1[C][C][C]1[C];97.0655:[C][C][C]C([C])([C])[O];97.1011:[C][C][C]1[C][C][C]1[C];127.1114:[C]([C][C]C([C])([C])[O])[C][C];183.1737:[C]([C][C]C([C])([C])[O])C1([C])[C][C][C]1[C] 340.26135963199994 CNP0248615 C20H36O4 81.07:[C6H9]+;95.0855:[C7H11]+;97.0655:[C6H11O-2H]+;97.1011:[C7H11+H]+H+;127.1114:[C8H14O]+H+;183.1737:[C12H20O+2H]+H+ UHFFFAOYSA BOAYJHNBWWHEFY 42.39759511667782 81.07_150.9;95.0855_165.1;97.0655_91.7;97.1011_108.1;127.1114_81.6;183.1737_244.7 6 13 1178 1178_CNP0248615 0.6518300633208988 0.2570136475101375 InChI=1S/C20H36O4/c1-14(12-17(22)23)7-10-18(3)15(2)8-11-19(4)16(18)6-5-9-20(19,24)13-21/h14-16,21,24H,5-13H2,1-4H3,(H,22,23) 1244.0;1244.0;708.0;1044.0;1244.0;1256.0 2 81.07:[C]([C])([C])[C]([C])[C];95.0855:[C][C][C]([C])[C]([C])[C];97.0655:[C][C][C]([C])[C][C]=O;97.1011:[C][C][C]([C])[C]([C])[C];127.1114:[C]1[C][C][C](C([C])([C])[C]1)[O];183.1737:[C]1[C][C]C([C])(C([C])([C][C][C][C])[C]1)[O] 340.26135963199994 CNP0313771 C20H36O4 81.07:[C6H11-2H]+;95.0855:[C7H13-2H]+;97.0655:[C6H9O]+;97.1011:[C7H13]+;127.1114:[C8H12O+2H]+H+;183.1737:[C12H20O+2H]+H+ UHFFFAOYSA LVKUKTFPMNKMIN 41.95222223613481 81.07_150.9;95.0855_165.1;97.0655_91.7;97.1011_108.1;127.1114_81.6;183.1737_244.7 6 13 1178 1178_CNP0313771 0.7709899335686813 0.255228297631801 InChI=1S/C20H36O4/c1-13-14(7-10-20(5,24)17(23)12-21)19(4)9-6-8-18(2,3)16(19)11-15(13)22/h14-17,21-24H,1,6-12H2,2-5H3 1592.0;1592.0;1044.0;1044.0;1044.0;1144.0 2 81.07:[C]([C])C([C])([C])[C];95.0855:[C]([C][C])C([C])([C])[C];97.0655:C(=[C])([C][C])[C]([C])[O];97.1011:[C]([C])C([C])([C])[C][C];127.1114:[C]([C])C([C])([C])[C][C][C][O];183.1737:[C]1[C][C]C([C])([C])[C]([C][C][O])C1([C])[C] 340.261359632 CNP0214222 C20H36O4 81.07:[C6H11-2H]+;95.0855:[C7H13-2H]+;97.0655:[C6H9O]+;97.1011:[C7H13]+;127.1114:[C8H15O]+;183.1737:[C12H21O+H]+H+ UHFFFAOYSA RINAQRNARSMPFF 41.6608003774482 81.07_150.9;95.0855_165.1;97.0655_91.7;97.1011_108.1;127.1114_81.6;183.1737_244.7 6 13 1178 1178_CNP0214222 0.6993815323932937 0.2530891007875238 InChI=1S/C20H36O4/c1-15-5-6-16-17(2,13-22)7-4-8-18(16,3)20(15)10-9-19(14-23,24-20)11-12-21/h15-16,21-23H,4-14H2,1-3H3 1156.0;1492.0;1168.0;1392.0;1144.0;1144.0 2 81.07:[C]([C][C])[C]([C])[C];95.0855:[C]([C][C][C])[C][C][C];97.0655:[C][C][C]([C][C])[C][O];97.1011:[C]([C][C][C])[C][C][C];127.1114:[C]1[C][C][C]([C])[C][C]1[C][O];183.1737:[C]([C][C])[C]1C([C])([C][C][C][C]1[C])[C][O] 340.26135963199994 CNP0048431 C20H36O4 81.07:[C6H10-H]+;95.0855:[C7H12-H]+;97.0655:[C6H10O-H]+;97.1011:[C7H12]+H+;127.1114:[C8H13O+H]+H+;183.1737:[C12H21O+H]+H+ UHFFFAOYSA DDONJAULPZMIKQ 41.31162023745421 81.07_150.9;95.0855_165.1;97.0655_91.7;97.1011_108.1;127.1114_81.6;183.1737_244.7 6 13 1178 1178_CNP0048431 0.7345626350204744 0.2452508297718012 InChI=1S/C20H36O4/c1-12(2)13-7-10-19(4,22)16-14-11-18(3,21)8-6-9-20(5,23)17(24-14)15(13)16/h12-17,21-23H,6-11H2,1-5H3 1156.0;1504.0;1492.0;1392.0;796.0;1404.0 2 81.07:[C]([C][C])[C]([C])[C];95.0855:[C]([C])([C])[C]([C])[C][C];97.0655:[C]([C])C([C])([C][C])[O];97.1011:[C][C][C]([C]([C])[C])[C];127.1114:[C]([C][C][C]([C])[C])[C]([C])[O];183.1737:[C]([C])C([C])([C][C][C]([C][C])[C]([C])[C])[O] 340.261359632 CNP0205791 C20H36O4 81.07:[C6H10-H]+;95.0855:[C7H12-H]+;97.0655:[C6H10O-H]+;97.1011:[C7H13]+;127.1114:[C8H16O-H]+;183.1737:[C12H22O]+H+ UHFFFAOYSA NRKHPUCURQOLAD 40.03218278039981 81.07_150.9;95.0855_165.1;97.0655_91.7;97.1011_108.1;127.1114_81.6;183.1737_244.7 6 13 1178 1178_CNP0205791 0.7171893478402955 0.2452508297718012 InChI=1S/C20H36O4/c1-12(2)13-8-11-18(3,21)15-14(13)16-19(4,22)9-6-7-10-20(5,23)17(15)24-16/h12-17,21-23H,6-11H2,1-5H3 1156.0;1504.0;1492.0;1392.0;796.0;1404.0 2 81.07:[C]([C][C])[C][C][C];95.0855:[C]([C])([C])[C]([C])[C][C];97.0655:[C]([C])C([C])([C][C])[O];97.1011:[C][C][C]([C]([C])[C])[C];127.1114:[C]([C][C][C]([C])[C])[C]([C])[O];183.1737:[C]([C])C([C])([C][C][C]([C][C])[C]([C])[C])[O] 340.261359632 CNP0433440 C20H36O4 81.07:[C6H10-H]+;95.0855:[C7H12-H]+;97.0655:[C6H10O-H]+;97.1011:[C7H13]+;127.1114:[C8H16O-H]+;183.1737:[C12H22O]+H+ UHFFFAOYSA RANCZPPTWFJGFH 40.03218278039981 81.07_150.9;95.0855_165.1;97.0655_91.7;97.1011_108.1;127.1114_81.6;183.1737_244.7 6 13 1178 1178_CNP0433440 0.708251969912536 0.2383880776464891 InChI=1S/C20H36O4/c1-17(2)13-6-10-20(24)12-18(3,16(23)11-21)8-5-14(20)19(13,4)9-7-15(17)22/h13-16,21-24H,5-12H2,1-4H3 1156.0;1492.0;1144.0;1392.0;1144.0;1492.0 2 81.07:[C][C][C][C]([C])[C];95.0855:[C]([C])[C]([C])[C][C][C];97.0655:[C]([C])C([C])([C])[C][O];97.1011:[C]([C])[C]([C])[C][C][C];127.1114:[C]1[C][C]C([C])([C][C]1[C])[O];183.1737:[C]([C])(C([C])([C])[C]([C])[O])C([C])([C])[C][C] 340.261359632 CNP0111513 C20H36O4 81.07:[C6H10-H]+;95.0855:[C7H12-H]+;97.0655:[C6H10O-H]+;97.1011:[C7H12]+H+;127.1114:[C8H13O+H]+H+;183.1737:[C12H21O+H]+H+ UHFFFAOYSA IXDKKKJUDKOPHL 38.91197883363762 81.07_150.9;95.0855_165.1;97.0655_91.7;97.1011_108.1;127.1114_81.6;183.1737_244.7 6 13 1178 1178_CNP0111513 0.7043200811844724 0.2381730681179159 InChI=1S/C20H36O4/c1-17(13-22)8-5-9-18(2)14(17)6-10-19(3)15(18)7-11-20(4,24-19)16(23)12-21/h14-16,21-23H,5-13H2,1-4H3 1156.0;1492.0;1168.0;1392.0;1144.0;1492.0 2 81.07:[C]([C][C])[C]([C])[C];95.0855:[C]([C])[C]([C])[C][C][C];97.0655:[C]([C])[C]([C])[C]([C])[O];97.1011:[C]([C])[C]([C])[C][C][C];127.1114:[C]1[C][C]C([C])([C])O[C]1[C];183.1737:[C]([C])C([C])([C]([C])C([C])([C])[C][O])[C][C] 340.261359632 CNP0189485 C20H36O4 81.07:[C6H10-H]+;95.0855:[C7H12-H]+;97.0655:[C6H10O-H]+;97.1011:[C7H12]+H+;127.1114:[C8H13O+H]+H+;183.1737:[C12H21O+H]+H+ UHFFFAOYSA HVPOUKMBNCGQNV 38.8768829248679 81.07_150.9;95.0855_165.1;97.0655_91.7;97.1011_108.1;127.1114_81.6;183.1737_244.7 6 13 1178 1178_CNP0189485 0.7318565576869229 0.2357746429525422 InChI=1S/C20H36O4/c1-17(2)8-6-9-18(3)14-7-10-19(4,15(23)12-21)24-20(14,5)11-13(22)16(17)18/h13-16,21-23H,6-12H2,1-5H3 1492.0;1492.0;1168.0;1392.0;1144.0;1492.0 2 81.07:[C]([C])[C]([C])[C][C];95.0855:[C]([C])[C]([C])[C][C][C];97.0655:[C]([C])[C]([C])[C]([C])[O];97.1011:[C]([C])[C]([C])[C][C][C];127.1114:[C]1[C][C]C([C])([C])O[C]1[C];183.1737:[C]([C])C([C])([C][C])[C]([C][O])C([C])([C])[C] 340.261359632 CNP0165501 C20H36O4 81.07:[C6H10-H]+;95.0855:[C7H12-H]+;97.0655:[C6H10O-H]+;97.1011:[C7H12]+H+;127.1114:[C8H13O+H]+H+;183.1737:[C12H21O+H]+H+ UHFFFAOYSA MQPCUHJZRNMPTD 38.485389062463085 81.07_150.9;95.0855_165.1;97.0655_91.7;97.1011_108.1;127.1114_81.6;183.1737_244.7 6 13 1178 1178_CNP0165501 0.7195064025580978 0.2336241537063598 InChI=1S/C20H36O4/c1-17(2)8-6-9-18(3)13(17)7-10-19(4)14(18)11-15(22)20(5,24-19)16(23)12-21/h13-16,21-23H,6-12H2,1-5H3 1492.0;1492.0;1492.0;1044.0;1392.0;1492.0 2 81.07:[C]([C])[C]([C])[C][C];95.0855:[C]([C])[C]([C])[C][C][C];97.0655:[C]([C][C][O])[C]([C])[C];97.1011:[C]([C])C([C])([C])[C][C];127.1114:[C][C][C][C]([C])[C][C][C][O];183.1737:[C]([C])C([C])([C]C([C])([C])[C])[C][C][C][O] 340.26135963199994 CNP0104828 C20H36O4 81.07:[C6H10-H]+;95.0855:[C7H12-H]+;97.0655:[C6H10O-H]+;97.1011:[C7H13]+;127.1114:[C8H14O]+H+;183.1737:[C12H21O+H]+H+ UHFFFAOYSA UITMROQWAHVTMT 38.1343656687785 81.07_150.9;95.0855_165.1;97.0655_91.7;97.1011_108.1;127.1114_81.6;183.1737_244.7 6 13 1178 1178_CNP0104828 0.7200659751307179 0.2336241537063598 InChI=1S/C20H36O4/c1-17(2)8-6-9-18(3)14(17)7-10-19(4)16(18)13(22)11-20(5,24-19)15(23)12-21/h13-16,21-23H,6-12H2,1-5H3 1492.0;1492.0;1492.0;1044.0;1392.0;1492.0 2 81.07:[C][C][C][C]([C])[C];95.0855:[C]([C])[C]([C])[C][C][C];97.0655:[C]([C])[C]([C])[C][C][O];97.1011:[C]([C])C([C])([C])[C][C];127.1114:[C][C][C][C]([C])[C][C]([C])[O];183.1737:[C]([C])C([C])([C]([C])C([C])([C])[C])[C][C][O] 340.26135963199994 CNP0416167 C20H36O4 81.07:[C6H10-H]+;95.0855:[C7H12-H]+;97.0655:[C6H10O-H]+;97.1011:[C7H13]+;127.1114:[C8H14O]+H+;183.1737:[C12H21O+H]+H+ UHFFFAOYSA MBIVIKULQZRQCJ 38.1343656687785 81.07_150.9;95.0855_165.1;97.0655_91.7;97.1011_108.1;127.1114_81.6;183.1737_244.7 6 13 1178 1178_CNP0416167 0.7222434778460881 0.2327840542842547 InChI=1S/C20H36O4/c1-17(2)8-6-9-18(3)13-7-10-19(4,16(23)12-21)24-20(13,5)15(22)11-14(17)18/h13-16,21-23H,6-12H2,1-5H3 1492.0;1492.0;1168.0;1392.0;1392.0;1492.0 2 81.07:[C]([C])[C]([C])[C][C];95.0855:[C]([C])[C]([C])[C][C][C];97.0655:[C]([C])[C]([C])[C]([C])[O];97.1011:[C]([C])[C]([C])[C][C][C];127.1114:[C]([C])C([C])([C])[C][C][C][O];183.1737:[C]([C])C([C])([C])[C]([C][C][O])C([C])([C])[C] 340.261359632 CNP0263517 C20H36O4 81.07:[C6H10-H]+;95.0855:[C7H12-H]+;97.0655:[C6H10O-H]+;97.1011:[C7H12]+H+;127.1114:[C8H15O]+;183.1737:[C12H21O+H]+H+ UHFFFAOYSA YWTBYYFVZRIQQE 37.99723661746922 81.07_150.9;95.0855_165.1;97.0655_91.7;97.1011_108.1;127.1114_81.6;183.1737_244.7 6 13 1178 1178_CNP0263517 0.7163919394698441 0.2022557957732382 InChI=1S/C20H36O4/c1-14-12-15(23)16-17(2,3)6-5-7-18(16,4)20(14)9-8-19(13-22,24-20)10-11-21/h14-16,21-23H,5-13H2,1-4H3 1168.0;1392.0;1392.0;1144.0 2 97.0655:[C][C][C]([C][C])[C][O];97.1011:[C]([C][C])C([C])([C])[C];127.1114:[C]([C])[C][C]([C][C]([C])[C])[O];183.1737:[C]1[C][C][C]([C])[C]([C]([C][C])[O])C1([C])[C] 340.26135963199994 CNP0265973 C20H36O4 97.0655:[C6H10O-H]+;97.1011:[C7H13]+;127.1114:[C8H15O]+;183.1737:[C12H21O+H]+H+ UHFFFAOYSA MBCYMSZGEMPFQT 33.01412269358383 97.0655_91.7;97.1011_108.1;127.1114_81.6;183.1737_244.7 4 13 1178 1178_CNP0265973 0.7173030990455109 0.1925698083936453 InChI=1S/C20H36O4/c1-3-5-7-9-11-13-17-23-19(21)15-16-20(22)24-18-14-12-10-8-6-4-2/h15-16H,3-14,17-18H2,1-2H3 808.0;796.0 2 97.1011:[C]([C])[C][C][C][C][C];197.0783:[C]([C])[C][C][C]OC([C]=[C]C(=O)O[C])=O 340.261359632 CNP0086552 C20H36O4 97.1011:[C7H14-H]+;197.0783:[C10H14O4-H]+ UHFFFAOYSA TVWTZAGVNBPXHU 31.43308332442328 97.1011_108.1;197.0783_224.3 2 13 1178 1178_CNP0086552 0.4361606699400374 0.1763545659373957 InChI=1S/C20H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(23)24-18-19(22)17-21/h6-9,19,21-22H,2-5,10-18H2,1H3 696.0;696.0;808.0;348.0;708.0 2 81.07:[C]([C])[C]=[C][C]=[C];95.0855:[C]([C])[C][C]=[C][C]=[C];97.0655:[C]([C])[C][C][C][C]=O;97.1011:[C]([C])[C][C][C][C]=[C];127.1114:[C]([C])[C][C][C][C][C][C]=O 340.261359632 CNP0227574 C20H36O4 81.07:[C6H8]+H+;95.0855:[C7H10]+H+;97.0655:[C6H10O-H]+;97.1011:[C7H13]+;127.1114:[C8H14O]+H+ UHFFFAOYSA USPSDZQQNLMVMK 28.78627658195036 81.07_150.9;95.0855_165.1;97.0655_91.7;97.1011_108.1;127.1114_81.6 5 13 1178 1178_CNP0227574 0.5925172943747642 0.1310509951895976 InChI=1S/C20H36O4/c1-15-4-7-18-19(2,9-3-10-20(18,13-23)14-24)17(15)6-5-16(12-22)8-11-21/h7,15-17,21-24H,3-6,8-14H2,1-2H3 1244.0;1392.0;908.0;1308.0;1044.0 2 81.07:[C]([C])[C][C]([C])[C];95.0855:[C]([C][C])[C]([C])[C]=[C];97.0655:[C][C][C]([C][C])[C][O];97.1011:[C]([C])[C][C]([C])[C][C];127.1114:[C]([C][C]([C])[C][O])[C][C][C] 340.261359632 CNP0312624 C20H36O4 81.07:[C6H11-2H]+;95.0855:[C7H10]+H+;97.0655:[C6H11O-2H]+;97.1011:[C7H12]+H+;127.1114:[C8H15O]+ UHFFFAOYSA JOPGEKPCAZMMKU 21.39139507851923 81.07_150.9;95.0855_165.1;97.0655_91.7;97.1011_108.1;127.1114_81.6 5 13 1178 1178_CNP0312624 0.6203631741268493 0.0937302378680818 InChI=1S/C21H32N4/c1-13(2)18-10-16(15(5)9-17(18)12-23-14(3)4)11-20-24-19-7-6-8-22-21(19)25-20/h6-9,13-14,16-18,23H,10-12H2,1-5H3,(H,22,24,25) 1044.0;1201.0;2286.0;1001.0 2 81.07:C([C])(=[C])[C]([C])[C];95.0855:[C]([C])([C])[C]([C])[C][C];97.0655:[C]([C])[C][C]c([n])[n];97.1011:[C]([C])([C])[C]([C])[C][C] 340.262697024 CNP0005087 C21H32N4 81.07:[C6H9]+;95.0855:[C7H13-2H]+;97.0655:[C5H7N2+H]+H+;97.1011:[C7H13]+ UHFFFAOYSA PSIVVTJCLRXXKB 15.299544624891755 81.07_150.9;95.0855_165.1;97.0655_91.7;97.1011_108.1 4 13 1178 1178_CNP0005087 0.32757612677282694 0.0937302378680818 InChI=1S/C21H32N4/c1-13(2)18-9-16(15(5)8-17(18)11-23-14(3)4)10-21-24-19-6-7-22-12-20(19)25-21/h6-8,12-14,16-18,23H,9-11H2,1-5H3,(H,24,25) 1044.0;1201.0;2286.0;1001.0 2 81.07:C([C])(=[C])[C]([C])[C];95.0855:[C]([C])([C])[C]([C])[C][C];97.0655:[C]([C])[C][C]c([n])[n];97.1011:[C]([C])([C])[C]([C])[C][C] 340.262697024 CNP0010654 C21H32N4 81.07:[C6H9]+;95.0855:[C7H13-2H]+;97.0655:[C5H7N2+H]+H+;97.1011:[C7H13]+ UHFFFAOYSA BXJMTCBLJTVUEU 15.299544624891755 81.07_150.9;95.0855_165.1;97.0655_91.7;97.1011_108.1 4 13 1178 1178_CNP0010654 0.32803949751402744 0.0787558869652947 InChI=1S/C20H36O4/c1-13(8-11-21)6-10-20(14(2)22)17(24)12-15-18(3,4)16(23)7-9-19(15,20)5/h13,15-17,21,23-24H,6-12H2,1-5H3 908.0;1492.0;1044.0 2 81.07:[C][C][C]([C])[C][C];97.0655:[C]([C][C][O])[C]([C])[C];127.1114:[C][C][C](C([C])([C])[C][C])[O] 340.261359632 CNP0381270 C20H36O4 81.07:[C6H11-2H]+;97.0655:[C6H10O-H]+;127.1114:[C8H15O]+ UHFFFAOYSA HUAZTTPKCIIDCX 12.85528805329934 81.07_150.9;97.0655_91.7;127.1114_81.6 3 13 1178 1178_CNP0381270 0.633535587465438 1.0 InChI=1S/C23H39ClO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22(24)20(26-2)18-21(27-3)23(19)25/h18,25H,4-17H2,1-3H3 796.0;1684.0;1772.0;808.0;1772.0 2 97.1023:[C]([C])[C][C][C][C][C];112.9897:[c]([c][c]O[C])[c]Cl;225.1106:[C]([C])[C][C][C][C][C][C][c]c(c([c])O[C])Cl;227.0901:[C]([C])[C][C][C]c1c([c][c]c(c1[O])O[C])Cl;359.2433:[C]([C])[C][C][C][C][C][C][C][C][C][C][C]c(c([c]O[C])Cl)c([c]O[C])[O] 398.258772788 CNP0239112 C23H39ClO3 97.1023:[C7H14-H]+;112.9897:[C5H3ClO-H]+;225.1106:[C13H20ClO-2H]+;227.0901:[C12H14ClO2+H]+H+;359.2433:[C20H33ClO3+2H]+H+ UHFFFAOYSA LOYIDEKETTZLFY 179.84593212272577 97.1023_742.8;112.9897_537.9;225.1106_512.3;227.0901_999.0;359.2433_537.9 5 15 1183 1183_CNP0239112 1.0 0.8432743455325693 InChI=1S/C25H35NO3/c1-16-9-8-12-25(3)14-22-19(13-21(16)25)20(24(28)29-22)15-26(4)17(2)23(27)18-10-6-5-7-11-18/h5-7,10-11,17,19-23,27H,1,8-9,12-15H2,2-4H3/p+1 808.0;1044.0;1404.0;796.0;696.0 2 91.0523:[c]1[c][c][c]c([c]1)[C];93.0701:[C]1[C][C][C][C]C1=[C];97.1023:[C][C][C][C]([C])[C][C];135.1153:[C]1[C][C]C([C])([C])[C]([C])C1=[C];359.2433:[c]1[c][c][c]c([c]1)[C]([C]([C])[N+]([C])[C][C]2[C]3[C][C]C([C])([C][C])[C][C]3OC2=O)[O] 398.26897043208993 CNP0034914 C25H36NO3+ 91.0523:[C7H5+H]+H+;93.0701:[C7H9]+;97.1023:[C7H12]+H+;135.1153:[C10H16-H]+;359.2433:[C22H32NO3]+H+ UHFFFAOYSA RNTVEMBMXUXGLJ 151.65946070748646 91.0523_525.1;93.0701_589.2;97.1023_742.8;135.1153_704.4;359.2433_537.9 5 15 1183 1183_CNP0034914 0.8642764904961436 0.8351806855325482 InChI=1S/C25H35NO3/c1-17-9-8-12-24(2)14-22-19(13-21(17)24)20(23(27)29-22)15-26(4)16-25(3,28)18-10-6-5-7-11-18/h5-7,10-11,19-22,28H,1,8-9,12-16H2,2-4H3/p+1 1244.0;1044.0;1404.0;796.0;696.0 2 91.0523:[C]1[C][C][C][C]C1=[C];93.0701:[C]1[C][C][C][C]C1=[C];97.1023:[C][C][C][C]([C])[C][C];135.1153:[C]1[C][C]C([C])([C])[C]([C])C1=[C];359.2433:[c]1[c][c][c]c([c]1)C([C])([C][N+]([C])[C][C]2[C]3[C][C]C([C])([C][C])[C][C]3OC2=O)[O] 398.26897043208993 CNP0162167 C25H36NO3+ 91.0523:[C7H9-2H]+;93.0701:[C7H9]+;97.1023:[C7H12]+H+;135.1153:[C10H16-H]+;359.2433:[C22H32NO3]+H+ UHFFFAOYSA ZZDYKMFBSRRGAE 150.20384888049824 91.0523_525.1;93.0701_589.2;97.1023_742.8;135.1153_704.4;359.2433_537.9 5 15 1183 1183_CNP0162167 0.8548358013708527 0.7747006290413552 InChI=1S/C23H34N4O2/c1-4-27(5-2)23(28)14-18-11-12-24-16-19(18)13-20-15-22(29-25-20)17-26(3)21-9-7-6-8-10-21/h6-10,15,18-19,24H,4-5,11-14,16-17H2,1-3H3 610.0;1673.0;1244.0;1224.0 2 91.0523:[c]1[c][c][c]c([c]1)[N];135.1153:[C]1[C][C]([C])[C]([C][c][c])[C][N]1;225.1106:[c]1[c][c][c]c([c]1)N([C])[C]c2[c]c([C][C][C])no2;359.2433:[C]([C])N([C][C])C([C][C]1[C][C][N][C][C]1[C]c2[c]c([C]N([C])[c][c][c])on2)=O 398.268176328 CNP0013365 C23H34N4O2 91.0523:[C6H5N]+;135.1153:[C9H14N-H]+;225.1106:[C14H15N2O-2H]+;359.2433:[C20H31N4O2]+ UHFFFAOYSA MDNNPQXWRJCHFL 139.32675674600452 91.0523_525.1;135.1153_704.4;225.1106_512.3;359.2433_537.9 4 15 1183 1183_CNP0013365 0.7714990338529055 0.7637231394173971 InChI=1S/C23H34N4O2/c1-15(2)21-9-17(10-22(28)27-20-6-4-5-7-20)16(3)8-18(21)13-26-23(29)19-11-24-14-25-12-19/h8,11-12,14-15,17-18,20-21H,4-7,9-10,13H2,1-3H3,(H,26,29)(H,27,28) 1001.0;796.0;696.0 2 97.1023:[C]([C])([C])[C]([C])[C][C];135.1153:[C]([C])([C])[C]1[C][C]C([C])=[C][C]1;359.2433:[C]1[C][C][C]([C]1)N=C([C][C][C][C]([C]([C])[C])[C][C]N=C(c2[c]n[c]n[c]2)[O])[O] 398.268176328 CNP0031477 C23H34N4O2 97.1023:[C7H13]+;135.1153:[C10H16-H]+;359.2433:[C20H30N4O2]+H+ UHFFFAOYSA LVTUQWKHRKJQJJ 137.35249989221623 97.1023_742.8;135.1153_704.4;359.2433_537.9 3 15 1183 1183_CNP0031477 0.7754889597697947 0.7385742540409646 InChI=1S/C22H38O6/c1-12(2)14-7-10-22(6,28-13(3)23)18-15-11-21(5,26)16(24)8-9-20(4,25)19(27-15)17(14)18/h12,14-19,24-26H,7-11H2,1-6H3 1392.0;1256.0;1492.0;1404.0 2 97.1023:[C][C][C]([C]([C])[C])[C];135.1153:[C]1[C][C]([C]([C])[C])[C][C][C]1[C];225.1106:C([C])(=O)OC([C])([C])[C]1[C]([C])O[C]([C]1)[C]([C])[O];359.2433:[C]([C][C]([C]([C])[O])[O])C([C])([C]([C][C]([C][C][C]([C])OC([C])=O)[C]([C])[C])[O])[O] 398.266838936 CNP0109474 C22H38O6 97.1023:[C7H13]+;135.1153:[C10H17-2H]+;225.1106:[C12H18O4-H]+;359.2433:[C19H34O6]+H+ UHFFFAOYSA LGVNICNVBLDNFV 132.82957515984413 97.1023_742.8;135.1153_704.4;225.1106_512.3;359.2433_537.9 4 15 1183 1183_CNP0109474 0.7793005581684126 0.7357260684278051 InChI=1S/C25H35NO3/c1-16-9-8-12-25(3)14-22-19(13-21(16)25)20(24(28)29-22)15-26(4)17(2)23(27)18-10-6-5-7-11-18/h5-7,10-11,17,19-20,22-23,27H,8-9,12-15H2,1-4H3/p+1 808.0;1044.0;1404.0;796.0;1060.0 2 91.0523:[c]1[c][c][c]c([c]1)[C];93.0701:[C]1[C][C][C]([C])[C]=[C]1;97.1023:[C][C][C][C]([C])[C][C];135.1153:[C]1[C][C]C([C])([C])C([C])=C1[C];359.2433:[c]1[c][c][c]c([c]1)[C]([C]([C])[N+]([C])[C][C]2[C]3[C][C]C([C])([C][C])[C][C]3OC2=O)[O] 398.26897043208993 CNP0112860 C25H36NO3+ 91.0523:[C7H5+H]+H+;93.0701:[C7H9]+;97.1023:[C7H12]+H+;135.1153:[C10H16-H]+;359.2433:[C22H31NO3+H]+H+ UHFFFAOYSA KBTBNOMZBUOFBK 132.31734056338692 91.0523_525.1;93.0701_589.2;97.1023_742.8;135.1153_704.4;359.2433_537.9 5 15 1183 1183_CNP0112860 0.8069104755736477 0.7066144360886295 InChI=1S/C23H34N4O2/c1-19(28)25-9-7-21(8-10-25)26-17-23(18-26)16-24(13-20-5-3-2-4-6-20)14-22-15-29-12-11-27(22)23/h2-6,21-22H,7-18H2,1H3 305.0;405.0;796.0;1224.0 2 91.0523:[c]1[c][c][c]c([c]1)[C];93.0701:[c]1[c][c][c]c([c]1)[C];135.1153:[c]1[c][c][c]c([c]1)[C]N([C])[C];359.2433:[c]([c])[c][C]N1[C][C]2[C]O[C][C]N2C3([C]1)[C]N([C]3)[C]4[C][C]N([C][C]4)C([C])=O 398.268176328 CNP0110142 C23H34N4O2 91.0523:[C7H7]+;93.0701:[C7H7+H]+H+;135.1153:[C9H11N+H]+H+;359.2433:[C20H31N4O2]+ UHFFFAOYSA DJQLXCUXDZWPOY 127.08173190973382 91.0523_525.1;93.0701_589.2;135.1153_704.4;359.2433_537.9 4 15 1183 1183_CNP0110142 0.7336160900571419 0.7021635278460272 InChI=1S/C23H34N4O2/c1-17-5-7-18(8-6-17)16-27-14-11-20-22(27)23(29)24-15-19(25(20)2)9-10-21(28)26-12-3-4-13-26/h5-8,19-20,22H,3-4,9-16H2,1-2H3,(H,24,29) 348.0;448.0;753.0;1224.0 2 91.0523:[c]1[c]c([C])[c][c][c]1;93.0701:[c]1[c]c([C])[c][c][c]1;135.1153:[c]1[c]c([C])[c][c]c1[C][N][C];359.2433:[C]1[C][C]N([C]1)C([C][C][C]2[C]N=C([C]3[C]([C][C]N3[C]c([c])[c][c])N2[C])[O])=O 398.268176328 CNP0075559 C23H34N4O2 91.0523:[C7H7]+;93.0701:[C7H7+H]+H+;135.1153:[C9H11N+H]+H+;359.2433:[C20H30N4O2]+H+ UHFFFAOYSA ROWRHDLDFQWCMA 126.28125416805028 91.0523_525.1;93.0701_589.2;135.1153_704.4;359.2433_537.9 4 15 1183 1183_CNP0075559 0.732122759930999 0.6978516416807308 InChI=1S/C25H35NO3/c1-16-9-8-12-25(3)14-22-19(13-21(16)25)20(24(28)29-22)15-26(4)17(2)23(27)18-10-6-5-7-11-18/h5-7,10-11,13,16-17,19-20,22-23,27H,8-9,12,14-15H2,1-4H3/p+1 808.0;1408.0;1404.0;796.0;1224.0 2 91.0523:[c]1[c][c][c]c([c]1)[C];93.0701:[C]1[C][C][C]([C])[C][C]1;97.1023:[C][C][C][C]([C])[C][C];135.1153:[C]1[C][C]C([C])([C])C(=[C])[C]1[C];359.2433:[C]1[C][C]C2([C])[C][C]3[C]([C]=C2[C]1[C])[C]([C][N+]([C])[C]([C])[C]([c][c][c])[O])C(=O)O3 398.26897043209 CNP0028215 C25H36NO3+ 91.0523:[C7H5+H]+H+;93.0701:[C7H10-H]+;97.1023:[C7H12]+H+;135.1153:[C10H16-H]+;359.2433:[C22H33NO3]+ UHFFFAOYSA JUVOJPIKDRDACF 125.50577898144545 91.0523_525.1;93.0701_589.2;97.1023_742.8;135.1153_704.4;359.2433_537.9 5 15 1183 1183_CNP0028215 0.7807012224156364 0.6960746365413253 InChI=1S/C23H34N4O2/c1-17(28)18-5-7-21(8-6-18)25-23(29)24-14-22-13-19-9-12-27(22)16-20(19)15-26-10-3-2-4-11-26/h5-8,19-20,22H,2-4,9-16H2,1H3,(H2,24,25,29) 653.0;2067.0;810.0;1729.0;1449.0 2 91.0523:[c]1[c][c][c][c]c1[N];93.0701:[c][c]c([c][c])[C][C];135.1153:[C]1[C][C]2[C][C]([C])N1[C][C]2[C];149.023:[c]([c][c]C([C])=O)[c][N]C(=[N])[O];359.2433:[C]([C])[C]N([C][C])[C][C][C][N][C]([C])[C]N=C([N]c1[c][c]c([c][c]1)C([C])=O)[O] 398.268176328 CNP0215655 C23H34N4O2 91.0523:[C6H5N]+;93.0701:[C7H7+H]+H+;135.1153:[C9H15N-2H]+;149.023:[C7H7N2O2-2H]+;359.2433:[C20H29N4O2+H]+H+ UHFFFAOYSA YMZFRWZYMJRUJV 125.1861918357622 91.0523_525.1;93.0701_589.2;135.1153_704.4;149.023_602.0;359.2433_537.9 5 15 1183 1183_CNP0215655 0.7261875769200175 0.6761711771526524 InChI=1S/C23H34N4O2/c1-23(2)17-26(22(29)24-14-18-8-4-3-5-9-18)16-20-15-25(12-13-27(20)23)21(28)19-10-6-7-11-19/h3-5,8-9,19-20H,6-7,10-17H2,1-2H3,(H,24,29) 305.0;405.0;1596.0;1224.0 2 91.0523:[c]1[c][c][c]c([c]1)[C];93.0701:[c]1[c][c][c]c([c]1)[C];135.1153:[C]1[C][C][C]([C]1)[C]N([C][C])[C];359.2433:[C]1[C][C][C]([C]1)C(N2[C][C]N3[C]([C]2)[C]N([C]C3([C])[C])C(=N[C][c][c][c])[O])=O 398.268176328 CNP0017111 C23H34N4O2 91.0523:[C7H7]+;93.0701:[C7H7+H]+H+;135.1153:[C9H15N-2H]+;359.2433:[C20H31N4O2]+ UHFFFAOYSA TVRYJPDYUSBLLW 121.6066356295395 91.0523_525.1;93.0701_589.2;135.1153_704.4;359.2433_537.9 4 15 1183 1183_CNP0017111 0.7121055792345183 0.5763737426118185 InChI=1S/C23H34N4O2/c1-25-12-17-8-9-27(21(24)26-2)13-22(17)15-7-6-14-4-3-5-16-10-18(20(28)29)19(11-15)23(14,16)22/h8-9,14-17,25H,3-7,10-13H2,1-2H3,(H2,24,26)(H,28,29) 1492.0;1392.0;1058.0 2 93.0701:[C]1[C][C][C][C][C]1[C];97.1023:[C]([C])[C][C][C][C][C];359.2433:[C]1[C][C][C]2[C]C(=C3[C][C]4[C][C][C]1C23C4([C][N]C(=[N])[N][C])[C][C][N])C(=O)[O] 398.2681763280001 CNP0114024 C23H34N4O2 93.0701:[C7H10-H]+;97.1023:[C7H12]+H+;359.2433:[C20H29N4O2+H]+H+ UHFFFAOYSA WNZYQAQATAVYPE 103.65847299108653 93.0701_589.2;97.1023_742.8;359.2433_537.9 3 15 1183 1183_CNP0114024 0.6781578207305384 0.5684729904718345 InChI=1S/C22H38O6/c1-15(25)27-14-19(2)8-5-9-20(3)16(19)6-10-21(4)17(20)7-11-22(13-24,28-21)18(26)12-23/h16-18,23-24,26H,5-14H2,1-4H3 1392.0;1244.0;1392.0 2 97.1023:[C]([C])[C]([C])[C][C][C];135.1153:[C]1[C][C][C]([C])[C]([C][C])[C]1[C];359.2433:[C]([C][C])C([C])([C]OC([C])=O)[C][C][C][C]([C])OC([C][C])([C][O])[C]([C][O])[O] 398.2668389359999 CNP0102975 C22H38O6 97.1023:[C7H12]+H+;135.1153:[C10H17-2H]+;359.2433:[C19H34O6]+H+ UHFFFAOYSA QPAYHBCUXRMDDV 102.2375548580005 97.1023_742.8;135.1153_704.4;359.2433_537.9 3 15 1183 1183_CNP0102975 0.6833348428623897 0.4971660178154351 InChI=1S/C23H34N4O2/c1-18(28)24-11-9-20(10-12-24)25-13-14-27-21(15-25)16-26(17-23(27,2)3)22(29)19-7-5-4-6-8-19/h4-8,20-21H,9-17H2,1-3H3 1148.0;1224.0 2 91.0523:[c]1[c][c][c]c([c]1)[C];359.2433:[c]([c])[c]C(N1[C][C]2[C]N([C][C]N2C([C])([C])[C]1)[C]3[C][C]N([C][C]3)C([C])=O)=O 398.268176328 CNP0017065 C23H34N4O2 91.0523:[C7H5+H]+H+;359.2433:[C20H31N4O2]+ UHFFFAOYSA LVMLSWNUWBSODT 89.41328589376062 91.0523_525.1;359.2433_537.9 2 15 1183 1183_CNP0017065 0.5983554537749409 0.4971660178154351 InChI=1S/C23H34N4O2/c1-23(2)17-26(21(28)18-9-5-3-6-10-18)16-20-15-25(13-14-27(20)23)22(29)24-19-11-7-4-8-12-19/h3,5-6,9-10,19-20H,4,7-8,11-17H2,1-2H3,(H,24,29) 1148.0;1224.0 2 91.0523:[c]1[c][c][c]c([c]1)[C];359.2433:[C]1[C][C][C][C]([C]1)N=C(N2[C][C]N3[C]([C]2)[C]N([C]C3([C])[C])C([c][c][c])=O)[O] 398.268176328 CNP0174018 C23H34N4O2 91.0523:[C7H5+H]+H+;359.2433:[C20H31N4O2]+ UHFFFAOYSA KXNRQNVUIYLFTA 89.41328589376062 91.0523_525.1;359.2433_537.9 2 15 1183 1183_CNP0174018 0.5985398991794604 0.2880243639008719 InChI=1S/C22H38O6/c1-16(12-14-23)7-6-8-18(15-27-17(2)24)9-10-19(25)22(5)13-11-20(28-22)21(3,4)26/h8,12,19-20,23,25-26H,6-7,9-11,13-15H2,1-5H3 1072.0;1172.0;1160.0 2 93.0701:[C]([C][C])C([C])=[C][C];97.1023:[C]([C][C])C([C])=[C][C];225.1106:[C]([C][C][C]OC([C])=O)[C](C1([C])[C][C][C]O1)[O] 398.266838936 CNP0272745 C22H38O6 93.0701:[C7H10-H]+;97.1023:[C7H10+2H]+H+;225.1106:[C12H19O4-2H]+ UHFFFAOYSA HQNQQDPJKGHMFM 51.80001019980748 93.0701_589.2;97.1023_742.8;225.1106_512.3 3 15 1183 1183_CNP0272745 0.5990477429074667 0.2159369733395485 InChI=1S/C22H38O6/c1-16(9-7-11-19(15-24)12-13-23)8-6-10-17(2)14-20(26)21(22(4,5)27)28-18(3)25/h9-10,12,20-21,23-24,26-27H,6-8,11,13-15H2,1-5H3 1160.0;696.0;796.0 2 93.0701:[C]([C][C])C([C])=[C][C];97.1023:[C]([C])C([C])=[C][C][C];135.1153:[C]([C][C]=C([C])[C])C([C])=[C][C] 398.266838936 CNP0124697 C22H38O6 93.0701:[C7H11-2H]+;97.1023:[C7H12]+H+;135.1153:[C10H16-H]+ UHFFFAOYSA ZJXUGIHNAZCNTF 38.83538625001128 93.0701_589.2;97.1023_742.8;135.1153_704.4 3 15 1183 1183_CNP0124697 0.545339403876883 0.2159369733395485 InChI=1S/C22H38O6/c1-16(9-7-11-19(15-24)12-13-23)8-6-10-17(2)14-20(28-18(3)25)21(26)22(4,5)27/h9-10,12,20-21,23-24,26-27H,6-8,11,13-15H2,1-5H3 1160.0;696.0;796.0 2 93.0701:[C]([C][C])C([C])=[C][C];97.1023:[C]([C])C([C])=[C][C][C];135.1153:[C]([C][C]=C([C])[C])C([C])=[C][C] 398.266838936 CNP0258498 C22H38O6 93.0701:[C7H11-2H]+;97.1023:[C7H12]+H+;135.1153:[C10H16-H]+ UHFFFAOYSA DBAHGLBNNDLYHN 38.83538625001128 93.0701_589.2;97.1023_742.8;135.1153_704.4 3 15 1183 1183_CNP0258498 0.5240366407505842 1.0 InChI=1S/C26H46O4/c1-2-3-5-10-21-13-15-22(16-14-21)11-6-4-7-12-23(25(28)29)24(27)17-20-26(30)18-8-9-19-26/h13,15,21-24,27,30H,2-12,14,16-20H2,1H3,(H,28,29) 796.0;896.0;696.0;696.0;696.0;796.0;696.0;796.0;696.0;808.0;908.0;1191.0;743.0 2 83.0859:[C]([C])[C][C][C][C];89.0584:[C]([C])[C]C(=O)[O];95.0843:[C]1=[C][C]([C])[C][C][C]1;109.1001:[C]([C])[C]1[C]=[C][C][C][C]1;111.1175:[C]([C])[C][C][C][C][C]=[C];121.1005:[C]([C])[C][C]1[C]=[C][C][C][C]1;123.1155:[C]([C])[C][C]1[C]=[C][C][C][C]1;135.1158:[C]([C])[C][C][C]1[C]=[C][C][C][C]1;137.1314:[C]([C])[C][C][C]1[C]=[C][C][C][C]1;391.3173:[C]([C])[C][C][C]1[C]=[C][C]([C][C][C][C][C][C]([C][C][C]C2([C][C][C][C]2)[O])C(=O)[O])[C][C]1;392.3216:[C]([C])[C][C][C]1[C]=[C][C]([C][C][C][C][C][C]([C][C][C]C2([C][C][C][C]2)[O])C(=O)[O])[C][C]1;393.3223:[C]([C])[C][C][C]1[C]=[C][C]([C][C][C][C][C][C]([C]([C][C]C2([C][C][C][C]2)[O])[O])[C][O])[C][C]1;407.3463:[C]([C])[C][C][C][C]1[C]=[C][C]([C][C][C][C][C][C]([C]([C][C]C2([C][C][C][C]2)[O])[O])[C][O])[C][C]1 422.33960995199993 CNP0419398 C26H46O4 83.0859:[C6H12-H]+;89.0584:[C4H6O2+2H]+H+;95.0843:[C7H10]+H+;109.1001:[C8H12]+H+;111.1175:[C8H14]+H+;121.1005:[C9H14-H]+;123.1155:[C9H14]+H+;135.1158:[C10H16-H]+;137.1314:[C10H16]+H+;391.3173:[C25H41O3+H]+H+;392.3216:[C25H41O3+2H]+H+;393.3223:[C25H43O3+H]+H+;407.3463:[C26H46O3]+H+ UHFFFAOYSA WPPKZMUCJIDWFE 304.3894403174583 83.0859_68.6;89.0584_62.6;95.0843_178.9;109.1001_123.8;111.1175_62.6;121.1005_61.1;123.1155_79.0;135.1158_74.6;137.1314_93.9;391.3173_999.0;392.3216_193.8;393.3223_61.1;407.3463_80.5 13 21 1703 1703_CNP0419398 0.651157395056366 0.9003260589188581 InChI=1S/C26H46O4/c1-5-17(27)7-6-15(2)19-8-9-20-24-21(14-23(30)26(19,20)4)25(3)11-10-18(28)12-16(25)13-22(24)29/h15-24,27-30H,5-14H2,1-4H3 1044.0;796.0;696.0;908.0;696.0;1044.0;1056.0;1244.0;1044.0;1244.0;1044.0 2 83.0859:[C][C][C][C]([C])[C];95.0843:[C]([C])[C][C][C][C][C];109.1001:[C]1[C][C]([C][C])[C]([C])[C]1;111.1175:[C]([C])[C][C][C][C]([C])[C];121.1005:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;123.1155:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;135.1158:[C][C][C]([C])[C]1[C][C][C][C]1[C];137.1314:[C][C][C]([C])[C]1[C][C][C][C]1[C];391.3173:[C]([C])[C]([C][C][C]([C])[C]1[C][C][C]2[C]3[C]([C][C](C12[C])[O])C([C])([C][C])[C]([C])[C][C]3[O])[O];392.3216:[C]([C])[C]([C][C][C]([C])[C]1[C][C][C]2[C]3[C]([C][C](C12[C])[O])C([C])([C][C])[C]([C])[C][C]3[O])[O];393.3223:[C]([C])[C]([C][C][C]([C])[C]1[C][C][C]2[C]3[C]([C][C](C12[C])[O])C([C])([C][C])[C]([C])[C][C]3[O])[O] 422.33960995199993 CNP0315072 C26H46O4 83.0859:[C6H11]+;95.0843:[C7H13-2H]+;109.1001:[C8H13]+;111.1175:[C8H14]+H+;121.1005:[C9H15-2H]+;123.1155:[C9H15]+;135.1158:[C10H17-2H]+;137.1314:[C10H17]+;391.3173:[C25H44O3-H]+;392.3216:[C25H44O3]+;393.3223:[C25H44O3]+H+ UHFFFAOYSA IEUNGVZFLKERGL 274.0497451775342 83.0859_68.6;95.0843_178.9;109.1001_123.8;111.1175_62.6;121.1005_61.1;123.1155_79.0;135.1158_74.6;137.1314_93.9;391.3173_999.0;392.3216_193.8;393.3223_61.1 11 21 1703 1703_CNP0315072 1.0 0.0 InChI=1S/C23H34O4/c1-21-9-6-15(24)12-14(21)4-5-16-17(21)7-10-22(2)18(16)13-20-23(22,27-20)19(25)8-11-26-3/h4,15-18,20,24H,5-13H2,1-3H3 2 374.245709568 CNP0013921 C23H34O4 UHFFFAOYSA DLURJPMDGSFIIF 0.0 0 10 1197 1197_CNP0013921 0.9648595057860888 0.0 InChI=1S/C23H34O4/c1-17(10-6-7-11-19-12-14-20(24)15-13-19)9-5-4-8-16-23(3)21(25)18(2)22(26)27-23/h12-15,17,24-25H,4-11,16H2,1-3H3 2 374.245709568 CNP0018507 C23H34O4 UHFFFAOYSA RMZWDKIGRKKONG 0.0 0 10 1197 1197_CNP0018507 0.90393686849642 0.0 InChI=1S/C23H34O4/c1-14(24)26-17-9-11-22(3)16(13-17)5-6-18-19-7-8-21(27-15(2)25)23(19,4)12-10-20(18)22/h8,16-20H,5-7,9-13H2,1-4H3 2 374.245709568 CNP0063952 C23H34O4 UHFFFAOYSA GDNCPMQDMBBSRP 0.0 0 10 1197 1197_CNP0063952 0.9408924047541913 0.0 InChI=1S/C23H34O4/c1-7-16(2)12-10-13-18(4)15-17(3)11-8-9-14-19-23(5)21(27-23)20(26-19)22(24)25-6/h8-14,16-17,19-21H,7,15H2,1-6H3 2 374.245709568 CNP0073061 C23H34O4 UHFFFAOYSA MZRAWKILROXKNJ 0.0 0 10 1197 1197_CNP0073061 0.9365941789306187 0.0 InChI=1S/C23H34O4/c1-20-8-5-17(24)13-15(20)3-4-19-18(20)6-9-21(2)22(25,10-11-23(19,21)26)16-7-12-27-14-16/h7,12,14-15,17-19,24-26H,3-6,8-11,13H2,1-2H3 2 374.245709568 CNP0074873 C23H34O4 UHFFFAOYSA AEAPORIZZWBIEX 0.0 0 10 1197 1197_CNP0074873 0.870991947414765 0.0 InChI=1S/C23H34O4/c1-22-8-6-18-15(11-20(25)19-10-14(24)5-7-23(18,19)2)17(22)4-3-16(22)13-9-21(26)27-12-13/h9,14-20,24-25H,3-8,10-12H2,1-2H3 2 374.245709568 CNP0075770 C23H34O4 UHFFFAOYSA SKSICACXKPDATJ 0.0 0 10 1197 1197_CNP0075770 0.966086625120692 0.0 InChI=1S/C23H34O4/c1-6-21(2)13-10-17-16(15-21)8-9-18-22(17,3)11-7-12-23(18,4)27-20(25)14-19(24)26-5/h6,10,16,18H,1,7-9,11-15H2,2-5H3 2 374.245709568 CNP0077873 C23H34O4 UHFFFAOYSA BYEMEEXQSBNVHR 0.0 0 10 1197 1197_CNP0077873 0.965840829918541 0.0 InChI=1S/C23H34O4/c1-6-21(2)13-10-17-16(15-21)8-9-18-22(17,3)11-7-12-23(18,4)27-20(25)14-19(24)26-5/h6,18H,1,7-15H2,2-5H3 2 374.245709568 CNP0078084 C23H34O4 UHFFFAOYSA LMMOFSFYOMSBHS 0.0 0 10 1197 1197_CNP0078084 0.9706520907712815 0.0 InChI=1S/C23H34O4/c1-4-13-14-7-5-6-8-15-16(18-9-11(2)22(24)26-18)10-17(20(14)15)19-12(3)23(25)27-21(13)19/h11-21H,4-10H2,1-3H3 2 374.245709568 CNP0085297 C23H34O4 UHFFFAOYSA VLCNUQYQHZUOOD 0.0 0 10 1197 1197_CNP0085297 0.9674476993993685 0.0 InChI=1S/C23H34O4/c1-3-4-5-10-20(24)14-13-18-16-19(9-8-15-26-2)23(25)22(17-18)27-21-11-6-7-12-21/h5,10,16-17,21,25H,3-4,6-9,11-15H2,1-2H3 2 374.245709568 CNP0100381 C23H34O4 UHFFFAOYSA AIJCIWFJSPLSAX 0.0 0 10 1197 1197_CNP0100381 0.8637817117198665 0.0 InChI=1S/C23H34O4/c1-15(2)9-7-12-20-19-14-13-16(3)10-8-11-17(4)21(19)23(26-18(5)24)27-22(20)25-6/h9-10,12,19,21-23H,4,7-8,11,13-14H2,1-3,5-6H3 2 374.245709568 CNP0105721 C23H34O4 UHFFFAOYSA YWNFEGSZFPYUPC 0.0 0 10 1197 1197_CNP0105721 0.9257465965911827 0.0 InChI=1S/C23H34O4/c1-8-27-14-12-15-22(4,5)10-9-11-23(15,6)18-17(14)19(24)16(13(2)3)21(26-7)20(18)25/h13-15H,8-12H2,1-7H3 2 374.245709568 CNP0110932 C23H34O4 UHFFFAOYSA KLOSRRVOOHGODD 0.0 0 10 1197 1197_CNP0110932 0.9319841477675177 0.0 InChI=1S/C23H34O4/c1-15(24)23(25)9-7-19-17-5-4-16-14-22(26-12-13-27-22)11-10-20(16,2)18(17)6-8-21(19,23)3/h4,17-19,25H,5-14H2,1-3H3 2 374.245709568 CNP0114517 C23H34O4 UHFFFAOYSA JTZTZZVWEJMKLI 0.0 0 10 1197 1197_CNP0114517 0.9616819704667812 0.0 InChI=1S/C24H30N4/c1-25-15-13-23(17-9-5-7-11-19(17)27(3)21(23)25)24-14-16-26(2)22(24)28(4)20-12-8-6-10-18(20)24/h5-12,21-22H,13-16H2,1-4H3 2 374.24704696 CNP0126134 C24H30N4 UHFFFAOYSA UEOHDZULNTUKEK 0.0 0 10 1197 1197_CNP0126134 0.8338234013282693 0.0 InChI=1S/C23H34O4/c1-6-8-21(24)26-11-10-18-16(3)12-17-13-23(4,5)14-19(17)20(18)15-27-22(25)9-7-2/h12H,6-11,13-15H2,1-5H3 2 374.245709568 CNP0128023 C23H34O4 UHFFFAOYSA RPDLAJDEIDDXIU 0.0 0 10 1197 1197_CNP0128023 0.8530804007818953 0.0 InChI=1S/C23H34O4/c1-7-21(3)14-16-9-10-18-22(4,17(16)13-19(21)27-15(2)24)11-8-12-23(18,5)20(25)26-6/h7,13,16,18-19H,1,8-12,14H2,2-6H3 2 374.245709568 CNP0128678 C23H34O4 UHFFFAOYSA QEXYQFNWOZZMND 0.0 0 10 1197 1197_CNP0128678 1.0 0.0 InChI=1S/C23H34O4/c1-5-23(15-27-20(26)13-19(24)25)12-9-17-16(14-23)7-8-18-21(2,3)10-6-11-22(17,18)4/h5,7,17-18H,1,6,8-15H2,2-4H3,(H,24,25) 2 374.245709568 CNP0133417 C23H34O4 UHFFFAOYSA BAZLXRCUAMSUDL 0.0 0 10 1197 1197_CNP0133417 0.9698388739830099 0.0 InChI=1S/C23H34O4/c1-14(24)23(26)12-9-20-18-6-5-16-13-17(27-15(2)25)7-10-21(16,3)19(18)8-11-22(20,23)4/h5,17-20,26H,6-13H2,1-4H3 2 374.245709568 CNP0134106 C23H34O4 UHFFFAOYSA IQCNQJXIOWBNAT 0.0 0 10 1197 1197_CNP0134106 0.9891246296661858 0.0 InChI=1S/C23H34O4/c1-6-7-8-12-19-15-21(25)20(23(22(19)26)27-18(5)24)14-13-17(4)11-9-10-16(2)3/h10,13,15,25-26H,6-9,11-12,14H2,1-5H3 2 374.245709568 CNP0134305 C23H34O4 UHFFFAOYSA NQWZDPKQSSITCN 0.0 0 10 1197 1197_CNP0134305 0.8533175709784032 0.0 InChI=1S/C23H34O4/c1-16(14-21(25)26-6)8-10-19-17(2)9-11-20-22(4,15-27-18(3)24)12-7-13-23(19,20)5/h9,11,14,19-20H,2,7-8,10,12-13,15H2,1,3-6H3 2 374.245709568 CNP0148290 C23H34O4 UHFFFAOYSA DMYYYSYORLBYSN 0.0 0 10 1197 1197_CNP0148290 0.9674092879522453 0.0 InChI=1S/C23H34O4/c1-18(10-6-12-20(3)16-22(24)23(25)26-4)8-5-9-19(2)11-7-13-21-14-15-27-17-21/h5,8-9,12,14-15,17-18,22,24H,6-7,10-11,13,16H2,1-4H3 2 374.245709568 CNP0148702 C23H34O4 UHFFFAOYSA JHGCSAXOTKATLR 0.0 0 10 1197 1197_CNP0148702 0.8618618213570463 0.0 InChI=1S/C23H34O4/c1-15-6-8-17-16(2)7-9-18-22(3,4)19(10-12-23(17,18)5)27-21(25)14-20(24)26-13-11-15/h7,11,17-19H,6,8-10,12-14H2,1-5H3 2 374.245709568 CNP0151160 C23H34O4 UHFFFAOYSA LLMHUMBEEZSSMH 0.0 0 10 1197 1197_CNP0151160 0.9830037511839729 0.0 InChI=1S/C23H34O4/c1-7-21(3)14-16-9-10-18-22(4,17(16)13-19(21)27-15(2)24)11-8-12-23(18,5)20(25)26-6/h7,9,17-19H,1,8,10-14H2,2-6H3 2 374.245709568 CNP0153162 C23H34O4 UHFFFAOYSA WBAFGFSOTAHUMN 0.0 0 10 1197 1197_CNP0153162 0.9973641269369514 0.0 InChI=1S/C23H34O4/c1-14(24)26-17-9-11-22(3)16(13-17)5-6-18-19-7-8-21(27-15(2)25)23(19,4)12-10-20(18)22/h13,17-21H,5-12H2,1-4H3 2 374.245709568 CNP0164315 C23H34O4 UHFFFAOYSA FKDRTPPOFBKQAT 0.0 0 10 1197 1197_CNP0164315 0.9660968624830062 0.0 InChI=1S/C23H34O4/c1-14(24)23(27-15(2)25)12-9-20-18-6-5-16-13-17(26)7-10-21(16,3)19(18)8-11-22(20,23)4/h13,17-20,26H,5-12H2,1-4H3 2 374.245709568 CNP0164319 C23H34O4 UHFFFAOYSA VMDWSMDCEKVFLR 0.0 0 10 1197 1197_CNP0164319 0.9688506609653739 0.0 InChI=1S/C23H34O4/c1-6-7-8-12-20-19(14-13-17(4)11-9-10-16(2)3)21(25)15-22(26)23(20)27-18(5)24/h10,13,15,25-26H,6-9,11-12,14H2,1-5H3 2 374.245709568 CNP0169690 C23H34O4 UHFFFAOYSA DZLSXQDQGMAPKJ 0.0 0 10 1197 1197_CNP0169690 0.8536232468464963 0.0 InChI=1S/C23H34O4/c1-15(24)27-20-7-6-18-17-5-4-16-14-23(25-12-13-26-23)11-10-21(16,2)19(17)8-9-22(18,20)3/h4,17-20H,5-14H2,1-3H3 2 374.245709568 CNP0172745 C23H34O4 UHFFFAOYSA JVXLQGKEDVFQKL 0.0 0 10 1197 1197_CNP0172745 0.9634992575705462 0.0 InChI=1S/C23H34O4/c1-4-5-6-7-12-15-18-22(27-21(2)24)19-16-13-10-8-9-11-14-17-20-23(25)26-3/h5-6,9-13,15-16,19,22H,4,7-8,14,17-18,20H2,1-3H3 2 374.245709568 CNP0173454 C23H34O4 UHFFFAOYSA RFNFBBJIGIIGSS 0.0 0 10 1197 1197_CNP0173454 0.9059072351117594 0.0 InChI=1S/C23H34O4/c1-16(2)7-5-8-17(3)9-6-10-18(4)11-12-23-14-20(27-22(26)15-23)19(24)13-21(23)25/h7,9,11,19-20,24H,5-6,8,10,12-15H2,1-4H3 2 374.245709568 CNP0181986 C23H34O4 UHFFFAOYSA RHVATUPILPBCCA 0.0 0 10 1197 1197_CNP0181986 0.9676465068313188 0.0 InChI=1S/C23H34O4/c1-14(24)27-13-21(26)20-7-6-18-17-5-4-15-12-16(25)8-10-22(15,2)19(17)9-11-23(18,20)3/h15,17-20H,4-13H2,1-3H3 2 374.245709568 CNP0188280 C23H34O4 UHFFFAOYSA XEKDDLIAJWEAHP 0.0 0 10 1197 1197_CNP0188280 0.9544473406445048 0.0 InChI=1S/C23H34O4/c1-14-19(25)16(24)11-17-22(14,5)8-7-15-12-21(4,9-10-23(15,17)6)18-13-26-20(2,3)27-18/h11,15,17-18,24H,1,7-10,12-13H2,2-6H3 2 374.245709568 CNP0193831 C23H34O4 UHFFFAOYSA ZSHQMAXCSQBQPQ 0.0 0 10 1197 1197_CNP0193831 0.937442310271198 0.0 InChI=1S/C23H34O4/c1-20-9-5-17-22(3)8-4-7-21(2,15-27-19(26)13-18(24)25)16(22)6-10-23(17,14-20)12-11-20/h11-12,16-17H,4-10,13-15H2,1-3H3,(H,24,25) 2 374.245709568 CNP0196618 C23H34O4 UHFFFAOYSA YMGYBMUUOZDPEB 0.0 0 10 1197 1197_CNP0196618 0.9650908443036974 0.0 InChI=1S/C23H34O4/c1-14(24)26-17-9-11-22(3)16(13-17)5-6-18-19-7-8-21(27-15(2)25)23(19,4)12-10-20(18)22/h5,17-21H,6-13H2,1-4H3 2 374.245709568 CNP0201984 C23H34O4 UHFFFAOYSA QXKRUGDXPWHXHL 0.0 0 10 1197 1197_CNP0201984 0.9694177502253398 0.0 InChI=1S/C23H34O4/c1-15-12-23-10-7-17-21(2,14-27-20(26)11-19(24)25)8-4-9-22(17,3)18(23)6-5-16(15)13-23/h16-18H,1,4-14H2,2-3H3,(H,24,25) 2 374.245709568 CNP0205103 C23H34O4 UHFFFAOYSA AUBICOWTHQIHSK 0.0 0 10 1197 1197_CNP0205103 0.9621896247435793 0.0 InChI=1S/C23H34O4/c1-8-15(2)10-11-18-16(3)14-19(27-17(4)24)20-22(18,5)12-9-13-23(20,6)21(25)26-7/h8,10,18-20H,1,3,9,11-14H2,2,4-7H3 2 374.245709568 CNP0212193 C23H34O4 UHFFFAOYSA JMENQAVVDLRQNF 0.0 0 10 1197 1197_CNP0212193 0.987662652115633 0.0 InChI=1S/C23H34O4/c1-14(24)27-13-21(26)20-7-6-18-17-5-4-15-12-16(25)8-10-22(15,2)19(17)9-11-23(18,20)3/h12,16-20,25H,4-11,13H2,1-3H3 2 374.245709568 CNP0216864 C23H34O4 UHFFFAOYSA BEDVMNFREUAOFL 0.0 0 10 1197 1197_CNP0216864 0.9717424820169888 0.0 InChI=1S/C23H34O4/c1-13(24)21-20(26)12-19-17-6-5-15-11-16(27-14(2)25)7-9-22(15,3)18(17)8-10-23(19,21)4/h5,16-21,26H,6-12H2,1-4H3 2 374.245709568 CNP0220689 C23H34O4 UHFFFAOYSA IEEUFWOXVCPGAH 0.0 0 10 1197 1197_CNP0220689 0.990001444116055 0.0 InChI=1S/C23H34O4/c1-12-8-20(26)27-19-11-16-14-10-18(25)17-9-13(24)4-6-22(17,2)15(14)5-7-23(16,3)21(12)19/h12-17,19,21,24H,4-11H2,1-3H3 2 374.245709568 CNP0221773 C23H34O4 UHFFFAOYSA FOCHOSLOYHRWHT 0.0 0 10 1197 1197_CNP0221773 0.9481981522594451 0.0 InChI=1S/C23H34O4/c1-22-8-7-17-14-3-4-16(25)12-15(11-14)20(26)13-18(17)19(22)5-6-21(22)23(2,27)9-10-24/h3,13,15-17,19,21,24-25,27H,4-12H2,1-2H3 2 374.245709568 CNP0224802 C23H34O4 UHFFFAOYSA BPJRZPAHXODCEI 0.0 0 10 1197 1197_CNP0224802 0.944000976179463 0.0 InChI=1S/C23H34O4/c1-14(2)17-12-16-8-9-20-22(4,18(16)13-19(17)27-15(3)24)10-7-11-23(20,5)21(25)26-6/h8,12,14,18-20H,7,9-11,13H2,1-6H3 2 374.245709568 CNP0228853 C23H34O4 UHFFFAOYSA KTQALDLKCGBREQ 0.0 0 10 1197 1197_CNP0228853 0.9743276582055741 0.0 InChI=1S/C23H34O4/c1-21-8-5-16(24)12-15(21)3-4-19-18(21)6-9-22(2)17(7-10-23(19,22)26)14-11-20(25)27-13-14/h11,15-19,24,26H,3-10,12-13H2,1-2H3 2 374.245709568 CNP0229114 C23H34O4 UHFFFAOYSA XZTUSOXSLKTKJQ 0.0 0 10 1197 1197_CNP0229114 0.9724439061014386 0.0 InChI=1S/C23H34O4/c1-14(2)9-10-17-13-22(12-11-15(3)4)19(25)23(21(17,7)8,27-20(22)26)18(24)16(5)6/h9,11,16-17H,10,12-13H2,1-8H3 2 374.245709568 CNP0231965 C23H34O4 UHFFFAOYSA ZYGWHQBFRKQDQL 0.0 0 10 1197 1197_CNP0231965 0.9629642924668765 0.0 InChI=1S/C23H34O4/c1-8-15(2)9-11-18-16(3)10-12-19-22(5,21(25)26-7)14-13-20(23(18,19)6)27-17(4)24/h8-9,18-20H,1,3,10-14H2,2,4-7H3 2 374.245709568 CNP0235031 C23H34O4 UHFFFAOYSA DAAOHIJBEDBLLK 0.0 0 10 1197 1197_CNP0235031 0.9801367397571995 0.0 InChI=1S/C23H34O4/c1-6-7-8-12-18-15-20(24)19(22(25)21(18)23(26)27-5)14-13-17(4)11-9-10-16(2)3/h10,13,15,24-25H,6-9,11-12,14H2,1-5H3 2 374.245709568 CNP0238086 C23H34O4 UHFFFAOYSA RSOBBJCWWQRAAM 0.0 0 10 1197 1197_CNP0238086 0.8594185646180039 0.0 InChI=1S/C23H34O4/c1-14(2)16-13-15-9-10-17-22(3,4)11-8-12-23(17,21(24)27-7)18(15)20(26-6)19(16)25-5/h13-14,17H,8-12H2,1-7H3 2 374.245709568 CNP0238255 C23H34O4 UHFFFAOYSA WPHRDKKVZLUHBK 0.0 0 10 1197 1197_CNP0238255 0.8725808926308075 0.0 InChI=1S/C23H34O4/c1-18(11-7-4-5-8-12-19-13-9-6-10-14-19)16-22(2)17-23(3)20(26-27-22)15-21(24)25-23/h6,9-10,13-14,18,20H,4-5,7-8,11-12,15-17H2,1-3H3 2 374.245709568 CNP0240668 C23H34O4 UHFFFAOYSA BJCREQAAFOADRC 0.0 0 10 1197 1197_CNP0240668 0.8746344243147628 0.0 InChI=1S/C23H34O4/c1-21(2)9-7-10-22(3)18(21)8-11-23(4)20(22)19(26-6)14-12-17(25-5)15(24)13-16(14)27-23/h12-13,18-20,24H,7-11H2,1-6H3 2 374.245709568 CNP0246821 C23H34O4 UHFFFAOYSA JAGJWSBNJZPDNL 0.0 0 10 1197 1197_CNP0246821 0.8654413695778815 0.0 InChI=1S/C23H34O4/c1-5-21(2)12-9-17-16(14-21)7-8-18-22(3,10-6-11-23(17,18)4)15-27-20(26)13-19(24)25/h5,7,17-18H,1,6,8-15H2,2-4H3,(H,24,25) 2 374.245709568 CNP0247291 C23H34O4 UHFFFAOYSA MDEBRCINDGZVPW 0.0 0 10 1197 1197_CNP0247291 0.963557084499527 0.0 InChI=1S/C23H34O4/c1-13(24)27-17-9-14-19(2,7-6-8-20(14,3)18(25)26)15-10-21(4)16-11-23(15,17)12-22(16,21)5/h14-17H,6-12H2,1-5H3,(H,25,26) 2 374.245709568 CNP0250266 C23H34O4 UHFFFAOYSA NLDXAZWXVUJQQN 0.0 0 10 1197 1197_CNP0250266 0.9692309777040172 0.0 InChI=1S/C23H34O4/c1-21-8-4-3-5-15(21)12-18(24)20-17(21)6-9-22(2)16(7-10-23(20,22)26)14-11-19(25)27-13-14/h11,15-18,20,24,26H,3-10,12-13H2,1-2H3 2 374.245709568 CNP0263498 C23H34O4 UHFFFAOYSA ZYEOCZJSKXSFRT 0.0 0 10 1197 1197_CNP0263498 0.9770543995581447 0.0 InChI=1S/C23H34O4/c1-5-21(2)12-9-17-16(14-21)7-8-18-22(3,10-6-11-23(17,18)4)15-27-20(26)13-19(24)25/h5,9,16,18H,1,6-8,10-15H2,2-4H3,(H,24,25) 2 374.245709568 CNP0271629 C23H34O4 UHFFFAOYSA ADRMEPMWXLEIKU 0.0 0 10 1197 1197_CNP0271629 0.9630533159023029 0.0 InChI=1S/C23H34O4/c1-6-7-8-12-18-15-20(27-5)19(22(24)21(18)23(25)26)14-13-17(4)11-9-10-16(2)3/h10,13,15,24H,6-9,11-12,14H2,1-5H3,(H,25,26) 2 374.245709568 CNP0276805 C23H34O4 UHFFFAOYSA VAFRUJRAAHLCFZ 0.0 0 10 1197 1197_CNP0276805 0.8595576408008869 0.0 InChI=1S/C23H34O4/c1-5-14-6-7-17-20-18(25)11-15-10-16(27-13(2)24)8-9-22(15,3)21(20)19(26)12-23(14,17)4/h5,11,14,16-21,25-26H,1,6-10,12H2,2-4H3 2 374.245709568 CNP0277974 C23H34O4 UHFFFAOYSA KIOFINGEIWYSNY 0.0 0 10 1197 1197_CNP0277974 0.9690840984962538 0.0 InChI=1S/C23H34O4/c1-5-21(2)12-9-17-16(14-21)7-8-18-22(3,10-6-11-23(17,18)4)15-27-20(26)13-19(24)25/h5,18H,1,6-15H2,2-4H3,(H,24,25) 2 374.245709568 CNP0278214 C23H34O4 UHFFFAOYSA MABMDRZLCMPGFD 0.0 0 10 1197 1197_CNP0278214 0.9645943475255597 0.0 InChI=1S/C23H34O4/c1-14-12-23-10-7-18-21(3,8-6-9-22(18,4)20(25)26-5)19(23)11-17(16(14)13-23)27-15(2)24/h16-19H,1,6-13H2,2-5H3 2 374.245709568 CNP0281957 C23H34O4 UHFFFAOYSA VBXAAPVFPVKVFO 0.0 0 10 1197 1197_CNP0281957 0.9798601733083484 0.0 InChI=1S/C23H34O4/c1-6-22(4)10-9-17-15(12-22)7-8-18-21(2,3)13-16(14-23(17,18)5)27-20(26)11-19(24)25/h6-7,16-18H,1,8-14H2,2-5H3,(H,24,25) 2 374.245709568 CNP0285467 C23H34O4 UHFFFAOYSA MMIATMQMKNTNMR 0.0 0 10 1197 1197_CNP0285467 0.9632371746813709 0.0 InChI=1S/C23H34O4/c1-14-16-7-8-18-21(3)10-6-11-22(4,20(25)26-5)17(21)9-12-23(18,13-16)19(14)27-15(2)24/h16-19H,1,6-13H2,2-5H3 2 374.245709568 CNP0295183 C23H34O4 UHFFFAOYSA QLTYOHMTRZEZPE 0.0 0 10 1197 1197_CNP0295183 0.9773284218042898 0.0 InChI=1S/C23H34O4/c1-14(24)27-13-21(26)20-7-6-18-17-5-4-15-12-16(25)8-10-22(15,2)19(17)9-11-23(18,20)3/h4,16-20,25H,5-13H2,1-3H3 2 374.245709568 CNP0296537 C23H34O4 UHFFFAOYSA MDJRZSNPHZEMJH 0.0 0 10 1197 1197_CNP0296537 0.9729143994802951 0.0 InChI=1S/C23H34O4/c1-14-15-6-7-17-22(4)10-5-9-21(2,3)16(22)8-11-23(17,13-15)20(14)27-19(26)12-18(24)25/h15-17,20H,1,5-13H2,2-4H3,(H,24,25) 2 374.245709568 CNP0303790 C23H34O4 UHFFFAOYSA QKYIBJIGAUGMKR 0.0 0 10 1197 1197_CNP0303790 0.9582471939503401 0.0 InChI=1S/C23H34O4/c1-14(24)18-9-12-23(26)20-6-5-16-13-17(27-15(2)25)7-10-21(16,3)19(20)8-11-22(18,23)4/h5,17-20,26H,6-13H2,1-4H3 2 374.245709568 CNP0307233 C23H34O4 UHFFFAOYSA BHAUPIBURFBEAG 0.0 0 10 1197 1197_CNP0307233 0.9918244886503942 0.0 InChI=1S/C23H34O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22(24)20(26-2)18-21(27-3)23(19)25/h4,6-7,9-10,18,24-25H,1,5,8,11-17H2,2-3H3 2 374.245709568 CNP0314546 C23H34O4 UHFFFAOYSA PIAHTJGIQDTXBU 0.0 0 10 1197 1197_CNP0314546 0.8628355880577668 0.0 InChI=1S/C23H34O4/c1-16(2)9-7-12-20(15-27-19(5)24)21-14-13-17(3)10-8-11-18(4)22(21)23(25)26-6/h9-10,12,21-22H,4,7-8,11,13-15H2,1-3,5-6H3 2 374.245709568 CNP0321296 C23H34O4 UHFFFAOYSA ISIHCFKJFHDLCQ 0.0 0 10 1197 1197_CNP0321296 0.9954858397673466 0.0 InChI=1S/C23H34O4/c1-21(2,26)17-7-8-18-16(14-15(17)6-9-20(25)27-5)10-12-23(4)19(24)11-13-22(18,23)3/h6,10,17-18,26H,7-9,11-14H2,1-5H3 2 374.245709568 CNP0321896 C23H34O4 UHFFFAOYSA QHOOFRIKIADFKW 0.0 0 10 1197 1197_CNP0321896 0.9480382749574795 0.0 InChI=1S/C23H34O4/c1-14-13-23-11-8-16-21(2,3)9-5-10-22(16,4)17(23)7-6-15(14)20(23)27-19(26)12-18(24)25/h15-17,20H,1,5-13H2,2-4H3,(H,24,25) 2 374.245709568 CNP0331628 C23H34O4 UHFFFAOYSA WXEPVCSEQBRFAJ 0.0 0 10 1197 1197_CNP0331628 0.9586825296364551 0.0 InChI=1S/C23H34O4/c1-14(25)27-16-8-10-22(2)15(12-16)4-5-17-18-6-7-20(21(26)13-24)23(18,3)11-9-19(17)22/h4,16-20,24H,5-13H2,1-3H3 2 374.245709568 CNP0333989 C23H34O4 UHFFFAOYSA PXJSGBDQUJYNKD 0.0 0 10 1197 1197_CNP0333989 0.9858156177516488 0.0 InChI=1S/C23H34O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22(26)20(24)18-21(25)23(19)27/h6-7,9-10,18,24,27H,2-5,8,11-17H2,1H3 2 374.245709568 CNP0345602 C23H34O4 UHFFFAOYSA WSPSBGYYAVPUDE 0.0 0 10 1197 1197_CNP0345602 0.9226292737837581 0.0 InChI=1S/C23H34O4/c1-13(24)23-20(27-23)12-19-17-6-5-15-11-16(26-14(2)25)7-9-21(15,3)18(17)8-10-22(19,23)4/h5,13,16-20,24H,6-12H2,1-4H3 2 374.245709568 CNP0346113 C23H34O4 UHFFFAOYSA MZXOXBBZTDJDKI 0.0 0 10 1197 1197_CNP0346113 0.9747454383200078 0.0 InChI=1S/C23H34O4/c1-14(11-22(26)27)19-8-9-20-16(5-4-10-23(19,20)3)6-7-17-12-18(24)13-21(25)15(17)2/h6-7,14,18-21,24-25H,2,4-5,8-13H2,1,3H3,(H,26,27) 2 374.245709568 CNP0349717 C23H34O4 UHFFFAOYSA MBLYZRMZFUWLOZ 0.0 0 10 1197 1197_CNP0349717 0.9395779818041383 0.0 InChI=1S/C23H34O4/c1-21(2)10-6-11-22(3)18(21)9-12-23(4,26)19(22)14-16-13-15(20(25)27-5)7-8-17(16)24/h7-8,13,18-19,24,26H,6,9-12,14H2,1-5H3 2 374.245709568 CNP0352650 C23H34O4 UHFFFAOYSA RXPHHRPSFMZFFI 0.0 0 10 1197 1197_CNP0352650 0.880779241065647 0.0 InChI=1S/C23H34O4/c1-13(24)18-7-8-19-17-6-5-15-11-16(26)9-10-22(15,3)21(17)20(27-14(2)25)12-23(18,19)4/h15,17-21H,5-12H2,1-4H3 2 374.245709568 CNP0363346 C23H34O4 UHFFFAOYSA ZZLUZIDJVCYWKL 0.0 0 10 1197 1197_CNP0363346 0.9580465232544316 0.0 InChI=1S/C23H34O4/c1-13(24)18-7-8-19-17-6-5-15-11-16(27-14(2)25)9-10-22(15,3)21(17)20(26)12-23(18,19)4/h15-19,21H,5-12H2,1-4H3 2 374.245709568 CNP0363998 C23H34O4 UHFFFAOYSA NNMJHVBZUSISMC 0.0 0 10 1197 1197_CNP0363998 0.9607039609692289 0.0 InChI=1S/C23H34O4/c1-15-11-17-5-6-18-21(2,14-27-20(26)12-19(24)25)8-4-9-22(18,3)23(17)10-7-16(15)13-23/h11,16-18H,4-10,12-14H2,1-3H3,(H,24,25) 2 374.245709568 CNP0368237 C23H34O4 UHFFFAOYSA ISUWFQVXZCXIRR 0.0 0 10 1197 1197_CNP0368237 0.9573469054863992 0.0 InChI=1S/C23H34O4/c1-12-22(26-12)17-11-18-23(27-19(22)25-18)16-5-4-13-10-14(24)6-8-20(13,2)15(16)7-9-21(17,23)3/h12-19,24H,4-11H2,1-3H3 2 374.245709568 CNP0368660 C23H34O4 UHFFFAOYSA PIAIPQKSLMXABP 0.0 0 10 1197 1197_CNP0368660 0.9058256508374926 0.0 InChI=1S/C23H34O4/c1-13(24)23-20(27-23)12-19-17-6-5-15-11-16(26-14(2)25)7-9-21(15,3)18(17)8-10-22(19,23)4/h15-20H,5-12H2,1-4H3 2 374.245709568 CNP0371038 C23H34O4 UHFFFAOYSA BDJNJWJAJKMWQI 0.0 0 10 1197 1197_CNP0371038 0.9483610196767472 0.0 InChI=1S/C23H34O4/c1-7-13(2)20-16(10-8-9-14(3)15(4)24)17-11-19(25)22(5,26)12-18(17)21-23(20,6)27-21/h7-10,16-21,25-26H,11-12H2,1-6H3 2 374.245709568 CNP0403776 C23H34O4 UHFFFAOYSA JSPLMBRRYLNUAV 0.0 0 10 1197 1197_CNP0403776 0.9475700861302095 0.0 InChI=1S/C23H34O4/c1-14(2)16-12-15-8-9-17-22(3,4)10-7-11-23(17,13-18(24)26-5)19(15)20(25)21(16)27-6/h12,14,17,25H,7-11,13H2,1-6H3 2 374.245709568 CNP0415396 C23H34O4 UHFFFAOYSA PEMXBDYXGOJWNI 0.0 0 10 1197 1197_CNP0415396 0.8781275849552629 0.0 InChI=1S/C23H34O4/c1-18(24)9-5-3-2-4-6-10-20(25)15-13-19-14-16-22(26)23(17-19)27-21-11-7-8-12-21/h6,10,14,16-18,21,24,26H,2-5,7-9,11-13,15H2,1H3 2 374.245709568 CNP0417401 C23H34O4 UHFFFAOYSA KYQQRMLMPLYBKY 0.0 0 10 1197 1197_CNP0417401 0.8746415313391209 0.0 InChI=1S/C23H34O4/c1-16-13-19(15-27-17(2)24)20-21(3,4)9-6-10-22(20,5)23(16,25)11-7-18-8-12-26-14-18/h8,12,14-16,20,25H,6-7,9-11,13H2,1-5H3 2 374.245709568 CNP0420036 C23H34O4 UHFFFAOYSA BYUMYSPTNUHTMR 0.0 0 10 1197 1197_CNP0420036 0.875501994266834 0.0 InChI=1S/C23H34O4/c1-19(18-24)10-7-5-3-2-4-6-8-11-20(14-15-23(26)27)16-21-12-9-13-22(25)17-21/h9,12-15,17-20,25H,2-8,10-11,16H2,1H3,(H,26,27) 2 374.245709568 CNP0420317 C23H34O4 UHFFFAOYSA PFMPFULBSCQREW 0.0 0 10 1197 1197_CNP0420317 0.8724853214078188 0.0 InChI=1S/C23H34O4/c1-19(18-24)9-5-4-7-11-20(10-6-2-3-8-12-23(26)27)17-21-13-15-22(25)16-14-21/h8,12-16,18-20,25H,2-7,9-11,17H2,1H3,(H,26,27) 2 374.245709568 CNP0422842 C23H34O4 UHFFFAOYSA DEJPFGMDFBDYBL 0.0 0 10 1197 1197_CNP0422842 0.8781436830241297 0.0 InChI=1S/C23H34O4/c1-14(24)16-6-7-17-15-12-20(25)19-13-23(26-4,27-5)11-10-22(19,3)18(15)8-9-21(16,17)2/h12,16-19H,6-11,13H2,1-5H3 2 374.245709568 CNP0427294 C23H34O4 UHFFFAOYSA AXWFOQMABDNGAW 0.0 0 10 1197 1197_CNP0427294 0.9519852390954882 0.0 InChI=1S/C23H34O4/c1-4-15-6-8-19-18-7-5-16-13-17(27-14(2)24)9-12-23(16,21(25)26)20(18)10-11-22(15,19)3/h4,15-20H,1,5-13H2,2-3H3,(H,25,26) 2 374.245709568 CNP0428637 C23H34O4 UHFFFAOYSA FDUOWGOFVKAHJL 0.0 0 10 1197 1197_CNP0428637 0.97779103663337 0.0 InChI=1S/C23H34O4/c1-14(24)27-17-13-15-16(25)7-12-23(15,26)22(5)11-8-18-20(2,3)9-6-10-21(18,4)19(17)22/h13,17-19,26H,6-12H2,1-5H3 2 374.245709568 CNP0430530 C23H34O4 UHFFFAOYSA JVQYORPVMANNJV 0.0 0 10 1197 1197_CNP0430530 0.9839205129552855 0.0 InChI=1S/C22H34N2OS/c1-14-8-9-22(24-13-26)16(3)6-7-18-15(2)10-17(19(14)20(18)22)11-21(4,5)23-12-25/h12,15-20H,1,6-11H2,2-5H3,(H,23,25) 2 374.239184708 CNP0430607 C22H34N2OS UHFFFAOYSA KAIKLVFUIDYGPS 0.0 0 10 1197 1197_CNP0430607 0.8555995086742807 1.0 InChI=1S/C25H38O5/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-23(28)24(30-20(3)26)19(2)22(27)25(21)29-4/h8-9H,5-7,10-18H2,1-4H3 1044.0;1044.0;1244.0;808.0;1060.0;348.0;908.0;808.0;708.0;960.0 2 83.0107:C([C])(=O)O[C]=[C];112.0495:[C]([C])[C]=C([C]=O)O[C];123.0794:[C]([C])[C][C][C][C]=[C]O[C];149.0236:C=1([C])C(C(=[C]C([C]1)=O)O[C])=O;171.0621:C([C])(C([C]O[C])=O)=[C]OC([C])=O;293.1337:[C]([C])[C][C][C][C]C=1C(C(=C([C])C(C1O[C])=O)OC([C])=O)=O;301.1403:[C]([C])[C][C][C][C][C][C][C]C=1C(C(=C([C])C([C]1)=O)OC([C])=O)=O;302.143:[C]([C])[C][C][C][C][C][C][C]C=1C(C(=C([C])C([C]1)=O)OC([C])=O)=O;303.186:[C](=[C])[C][C][C][C][C][C][C][C][C]C=1C([C]=C([C])C(C1O[C])=O)=O;333.1603:[C]([C])[C][C][C][C][C][C][C][C]C=1C(C(=[C]C(C1O[C])=O)OC([C])=O)=O 418.271924316 CNP0304656 C25H38O5 83.0107:[C4H3O2]+;112.0495:[C6H7O2]+H+;123.0794:[C8H13O-2H]+;149.0236:[C8H6O3-H]+;171.0621:[C8H9O4+H]+H+;293.1337:[C16H21O5]+;301.1403:[C18H23O4-2H]+;302.143:[C18H23O4-H]+;303.186:[C19H26O3]+H+;333.1603:[C19H25O5]+ UHFFFAOYSA GQGSZVZNLTULMP 392.3356698058112 83.0107_345.8;112.0495_468.8;123.0794_315.1;149.0236_584.0;171.0621_445.7;293.1337_476.4;301.1403_999.0;302.143_307.4;303.186_338.1;333.1603_315.1 10 14 1203 1203_CNP0304656 0.9799415676005868 0.9989017591011052 InChI=1S/C25H38O5/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-23(28)24(29-4)19(2)22(27)25(21)30-20(3)26/h8-9H,5-7,10-18H2,1-4H3 1044.0;1044.0;1408.0;808.0;1060.0;348.0;908.0;808.0;708.0;960.0 2 83.0107:C(=[C])([C]=O)O[C];112.0495:[C]([C])[C]=[C]OC([C])=O;123.0794:[C]([C])[C][C][C][C][C][C]=O;149.0236:C=1([C])C([C]=[C]C(C1O[C])=O)=O;171.0621:C([C])(C([C]OC([C])=O)=O)=[C]O[C];293.1337:[C]([C])[C][C][C][C]C=1C(C(=C([C])C(C1OC([C])=O)=O)O[C])=O;301.1403:[C]([C])[C][C][C][C][C][C][C]C=1C([C]=C([C])C(C1OC([C])=O)=O)=O;302.143:[C]([C])[C][C][C][C][C][C][C]C=1C([C]=C([C])C(C1OC([C])=O)=O)=O;303.186:[C](=[C])[C][C][C][C][C][C][C][C][C]C=1C(C(=C([C])C([C]1)=O)O[C])=O;333.1603:[C]([C])[C][C][C][C][C][C][C][C]C=1C(C(=[C]C(C1OC([C])=O)=O)O[C])=O 418.271924316 CNP0152751 C25H38O5 83.0107:[C4H3O2]+;112.0495:[C6H7O2]+H+;123.0794:[C8H12O-H]+;149.0236:[C8H6O3-H]+;171.0621:[C8H9O4+H]+H+;293.1337:[C16H21O5]+;301.1403:[C18H23O4-2H]+;302.143:[C18H23O4-H]+;303.186:[C19H26O3]+H+;333.1603:[C19H25O5]+ UHFFFAOYSA BYLDTQOHQOUHQH 391.9047907271352 83.0107_345.8;112.0495_468.8;123.0794_315.1;149.0236_584.0;171.0621_445.7;293.1337_476.4;301.1403_999.0;302.143_307.4;303.186_338.1;333.1603_315.1 10 14 1203 1203_CNP0152751 0.9680561741670559 0.9475959625488216 InChI=1S/C25H38O5/c1-3-4-5-8-20(27)16-21(29-17(2)26)13-10-18-12-15-23(28)25-22(18)14-11-19-7-6-9-24(19)30-25/h12,15,19-21,24,27-28H,3-11,13-14,16H2,1-2H3 1920.0;896.0;1920.0;2167.0;1056.0;796.0;448.0;708.0;696.0 2 83.0107:c([c])([c]O[C])[O];112.0495:[C]([C])[C]([C])OC([C])=O;123.0794:[C]1[C][C]([C])[C]([C])O[c][c]1;227.2:[C]([C])[C][C][C][C]([C][C]([C][C][c][c])O[C][C])[O];293.1337:[C]([C])[C][C]([C][C]([C][C]c1[c][c]c(c([c]1)[O])[O])OC([C])=O)[O];301.1403:[C]1[C][C][C]2[C]1[C][C]c3c([C][C][C]([C])O[C]=O)[c][c]c(c3O2)[O];302.143:[C]1[C][C][C]2[C]1[C][C]c3c([C][C][C]OC([C])=O)[c][c]c(c3O2)[O];303.186:[C]1[C][C][C]2[C]1[C][C]c3c([C][C][C][C][C]([C])[O])[c][c]c(c3O2)[O];333.1603:[C]1[C][C][C]2[C]1[C][C]c3c([C][C][C]([C][C][O])O[C]=O)[c][c]c(c3O2)[O] 418.271924316 CNP0419588 C25H38O5 83.0107:[C4H3O2]+;112.0495:[C6H10O2-2H]+;123.0794:[C8H10O]+H+;227.2:[C14H24O2+2H]+H+;293.1337:[C16H21O5]+;301.1403:[C18H22O4-H]+;302.143:[C18H23O4-H]+;303.186:[C19H26O3]+H+;333.1603:[C19H24O5]+H+ UHFFFAOYSA KZNRSMJFGRHLFU 371.7756966718743 83.0107_345.8;112.0495_468.8;123.0794_315.1;227.2_522.6;293.1337_476.4;301.1403_999.0;302.143_307.4;303.186_338.1;333.1603_315.1 9 14 1203 1203_CNP0419588 0.8499276008290263 0.9151459777103512 InChI=1S/C25H38O5/c1-3-4-7-20-13-15-25(17-23(20)28,30-18(2)26)14-12-19-10-11-22(27)24(16-19)29-21-8-5-6-9-21/h10-11,16,20-21,23,27-28H,3-9,12-15,17H2,1-2H3 1244.0;1144.0;908.0;1191.0;708.0;1056.0;908.0;708.0;796.0 2 83.0107:C([C])(=O)O[C][C];112.0495:C([C])(=O)OC([C])([C])[C];123.0794:[c]1[c]c([C][C])[c][c]c1[O];227.2:[C]([C])[C][C][C]1[C][C]C([C][C])([C][C]1[O])O[C][C];293.1337:[c]1[c]c([C][C]C2([C][C][C][C]([C]2)[O])OC([C])=O)[c]c(c1[O])[O];301.1403:[C]1[C][C][C]([C]1)Oc2[c]c([c][c][c]2)[C][C][C]([C][C][O])OC([C])=O;302.143:[C]([C])[C]1[C][C]C([C][C]c2[c][c]c([c][c]2)[O])([C][C]1[O])OC([C])=O;303.186:[C]1[C][C][C]([C]1)Oc2[c]c([c][c]c2[O])[C][C][C]3[C][C][C][C]([C]3)[O];333.1603:[C]1[C][C][C]([C]1)Oc2[c]c([c][c]c2[O])[C][C]C([C])([C][C][O])OC([C])=O 418.271924316 CNP0411754 C25H38O5 83.0107:[C4H5O2-2H]+;112.0495:[C6H9O2-H]+;123.0794:[C8H8O+2H]+H+;227.2:[C14H25O2+H]+H+;293.1337:[C16H20O5]+H+;301.1403:[C18H21O4]+;302.143:[C18H24O4-2H]+;303.186:[C19H26O3]+H+;333.1603:[C19H26O5-H]+ UHFFFAOYSA AODKBWKXEGJSHL 359.04441013508466 83.0107_345.8;112.0495_468.8;123.0794_315.1;227.2_522.6;293.1337_476.4;301.1403_999.0;302.143_307.4;303.186_338.1;333.1603_315.1 9 14 1203 1203_CNP0411754 0.8414579962110149 0.8537812667086835 InChI=1S/C25H38O5/c1-6-25(4,5)24(28)30-21-12-15(2)11-17-8-7-16(3)20(23(17)21)10-9-19-13-18(26)14-22(27)29-19/h7-8,11,15-16,18-21,23,26H,6,9-10,12-14H2,1-5H3 1168.0;708.0;1320.0;1044.0;1244.0;908.0;360.0;696.0 2 83.0107:[C]([C])[C]C(=O)[O];112.0495:[C]1[C][C]([C])OC([C]1)=O;123.0794:[C]1([C])[C]=C([C])[C][C]([C]1)[O];293.1337:[C]([C][C]1[C][C]([C]C(=O)O1)[O])[C][C]2[C]=[C][C]([C])[C][C]2O[C]=O;301.1403:[C]1=[C][C]([C])[C]([C][C][C]([C])O[C]=O)[C]2C1=[C][C]([C])[C][C]2O[C]=O;302.143:[C]1=[C][C]([C])[C]([C][C][C]2[C][C]([C]C(=O)O2)[O])[C]3C1=[C][C][C][C]3[O];303.186:[C]1=[C][C]([C])[C]([C][C][C]2[C][C]([C]C(=O)O2)[O])[C]3C1=[C][C]([C])[C][C]3;333.1603:[C]1=[C][C]([C])[C]([C][C][C]2[C][C]([C]C(=O)O2)[O])[C]3C1=[C][C][C][C]3O[C]=O 418.271924316 CNP0267824 C25H38O5 83.0107:[C4H4O2-H]+;112.0495:[C6H7O2]+H+;123.0794:[C8H10O]+H+;293.1337:[C16H21O5]+;301.1403:[C18H23O4-2H]+;302.143:[C18H24O4-2H]+;303.186:[C19H27O3]+;333.1603:[C19H24O5]+H+ UHFFFAOYSA RYMZZMVNJRMUDD 334.9688451418053 83.0107_345.8;112.0495_468.8;123.0794_315.1;293.1337_476.4;301.1403_999.0;302.143_307.4;303.186_338.1;333.1603_315.1 8 14 1203 1203_CNP0267824 1.0 0.8520156743297834 InChI=1S/C25H38O5/c1-5-6-7-8-9-10-11-12-21(27)29-20-14-13-18(3)24(4)15-19(17(2)16-26)22(28)23-25(20,24)30-23/h16,18-20,23H,2,5-15H2,1,3-4H3 1244.0;796.0;1144.0;448.0;1268.0;896.0;348.0 2 83.0107:[C]([C])C(=O)O[C];112.0495:C(=[C])([C]=O)[C]([C])[C]=O;227.2:[C]([C])[C][C][C][C][C][C]C(=O)O[C][C][C][C][C];293.1337:[C]1[C][C]([C])C2([C])[C][C](C(=[C])[C]=O)C([C]3C2([C]1O[C]=O)O3)=O;301.1403:[C]([C])C(=O)O[C]1[C][C][C]([C])C2([C])[C][C](C(=[C])[C]=O)C([C][C]12)=O;302.143:[C]([C])[C]C(=O)O[C]1[C][C][C]([C])C2([C])[C][C]([C]=[C])C([C]3C12O3)=O;333.1603:[C]([C])[C]C(=O)O[C]1[C][C][C]([C])C2([C])[C][C](C(=[C])[C]=O)C([C]3C12O3)=O 418.271924316 CNP0212737 C25H38O5 83.0107:[C4H5O2-2H]+;112.0495:[C6H6O2+H]+H+;227.2:[C14H25O2+H]+H+;293.1337:[C16H19O5+H]+H+;301.1403:[C18H23O4-2H]+;302.143:[C18H24O4-2H]+;333.1603:[C19H25O5]+ UHFFFAOYSA CAFODEOZJJUIRL 334.2761402732255 83.0107_345.8;112.0495_468.8;227.2_522.6;293.1337_476.4;301.1403_999.0;302.143_307.4;333.1603_315.1 7 14 1203 1203_CNP0212737 0.9173822873750651 0.8220054756440921 InChI=1S/C25H38O5/c1-18(12-14-25(29)19(2)8-6-13-24(25,3)4)7-5-9-20(16-26)10-11-22-21(17-27)15-23(28)30-22/h7,10,15,22,26-27,29H,2,5-6,8-9,11-14,16-17H2,1,3-4H3 696.0;908.0;796.0;896.0;1308.0;1508.0;1044.0;1144.0;1044.0;796.0 2 83.0107:[C]1=[C]C(=O)O[C]1;112.0495:C1(=[C]C(=O)O[C]1[C])[C];123.0794:[C]([C][C]C(=[C])[C][O])=[C][C];149.0236:[C]([C]=[C])[C]1C(=[C]C(=O)O1)[C][O];171.0621:[C]([C]=[C][C][O])[C]([C][C][O])O[C]=O;227.2:[C]([C][C][C][C][O])=C([C])[C][C][C](C([C])([C])[C])[O];293.1337:[C]([C][C]C(=[C][C][C]1C(=[C]C(=O)O1)[C][O])[C][O])=[C][C][C][C][O];301.1403:[C]([C][C][C]=[C][C][C]1C(=[C]C(=O)O1)[C][O])=C([C])[C][C][C]([C]=[C])[O];302.143:[C]([C][C][C]=[C][C][C]1C(=[C]C(=O)O1)[C][O])=C([C])[C][C][C]([C]=[C])[O];333.1603:[C]([C][C]C(=[C][C][C]1C(=[C]C(=O)O1)[C][O])[C][O])=C([C])[C][C][C]([C]=[C])[O] 418.271924316 CNP0431057 C25H38O5 83.0107:[C4H2O2]+H+;112.0495:[C6H5O2+2H]+H+;123.0794:[C8H12O-H]+;149.0236:[C8H7O3-2H]+;171.0621:[C8H10O4]+H+;227.2:[C14H24O2+2H]+H+;293.1337:[C16H21O5]+;301.1403:[C18H22O4-H]+;302.143:[C18H22O4]+;333.1603:[C19H26O5-H]+ UHFFFAOYSA LFSKUKLOZICYEK 322.5020688708693 83.0107_345.8;112.0495_468.8;123.0794_315.1;149.0236_584.0;171.0621_445.7;227.2_522.6;293.1337_476.4;301.1403_999.0;302.143_307.4;333.1603_315.1 10 14 1203 1203_CNP0431057 0.9082503250309943 0.8038126969066061 InChI=1S/C25H38O5/c1-22(2)10-5-11-23(3)16(22)9-13-25-14-24(12-8-17(23)25,20-21(25)30-20)15-29-19(27)7-6-18(26)28-4/h16-17,20-21H,5-15H2,1-4H3 820.0;1144.0;1392.0;796.0;1156.0;1056.0;1044.0;796.0 2 83.0107:[C]([C][C]=O)[C]=O;123.0794:[C]1[C][C][C]2[C][C]1[C]3[C]2O3;171.0621:[C]([C]C(=O)O[C])C(=O)O[C][C][C];293.1337:[C]([C]C(=O)O[C])C(=O)O[C]C12[C][C][C]C([C][C])([C]1)[C]3[C]2O3;301.1403:[C]([C][C]=O)C(=O)O[C]C12[C][C][C]3[C]([C])[C][C][C]C3([C]1)[C]4[C]2O4;302.143:[C]([C][C]=O)C(=O)O[C]C12[C][C][C]3[C]([C])[C][C][C]C3([C]1)[C]4[C]2O4;303.186:[C][C][C]C1([C])[C][C][C]C23[C]C([C][C][C]12)([C]OC([C])=O)[C]4[C]3O4;333.1603:[C]([C]C(=O)O[C])C(=O)O[C]C12[C][C][C]3[C]([C])[C][C][C]C3([C]1)[C]4[C]2O4 418.271924316 CNP0113297 C25H38O5 83.0107:[C4H4O2-H]+;123.0794:[C8H9O+H]+H+;171.0621:[C8H11O4]+;293.1337:[C16H22O5-H]+;301.1403:[C18H22O4-H]+;302.143:[C18H22O4]+;303.186:[C19H27O3]+;333.1603:[C19H26O5-H]+ UHFFFAOYSA FTUIOVKKLXDJFM 315.3643928392688 83.0107_345.8;123.0794_315.1;171.0621_445.7;293.1337_476.4;301.1403_999.0;302.143_307.4;303.186_338.1;333.1603_315.1 8 14 1203 1203_CNP0113297 0.8421299073558363 0.7888764567161732 InChI=1S/C25H38O5/c1-16-9-8-10-19-24(16,6)13-11-17(2)25(19,7)14-12-18-15-20(26)28-21(18)29-22(27)30-23(3,4)5/h9,15,17,19,21H,8,10-14H2,1-7H3 708.0;808.0;1056.0;1056.0;1256.0;1156.0;708.0;1056.0 2 83.0107:[C]1=[C]C(=O)O[C]1;112.0495:[C][C]C1=[C]C(=O)O[C]1;171.0621:[C](=[C])[C]([O])OC(=O)OC([C])([C])[C];293.1337:[C]1[C][C]([C])C([C])([C][C]C2=[C]C(=O)O[C]2OC(=O)[O])[C][C]1[C];301.1403:[C]=1[C][C][C](C([C])([C])C1[C])[C]([C])[C][C]C2=[C]C(=O)O[C]2O[C]=O;302.143:[C]=1[C][C][C](C([C])([C])C1[C])[C]([C])[C][C]C2=[C]C(=O)O[C]2O[C]=O;303.186:[C]=1[C][C][C]2C([C])([C][C][C]([C])C2([C])[C][C]C3=[C]C(=O)O[C]3[O])[C]1;333.1603:[C]1[C][C]([C])C([C])([C][C]C2=[C]C(=O)O[C]2OC(=O)[O])[C]C1([C])C([C])=[C] 418.271924316 CNP0078855 C25H38O5 83.0107:[C4H2O2]+H+;112.0495:[C6H6O2+H]+H+;171.0621:[C8H11O4]+;293.1337:[C16H21O5]+;301.1403:[C18H23O4-2H]+;302.143:[C18H23O4-H]+;303.186:[C19H26O3]+H+;333.1603:[C19H25O5]+ UHFFFAOYSA UJVJNBBSPRJHGY 309.50437303977486 83.0107_345.8;112.0495_468.8;171.0621_445.7;293.1337_476.4;301.1403_999.0;302.143_307.4;303.186_338.1;333.1603_315.1 8 14 1203 1203_CNP0078855 0.8119113813344387 0.7871988884036554 InChI=1S/C25H38O5/c1-13(27)20-17(28)10-15-14-6-7-18-23(2,3)8-5-9-25(18,12-26)16(14)11-19-24(15,4)21(20)22(29)30-19/h14-21,26,28H,5-12H2,1-4H3 1244.0;1392.0;1244.0;1392.0;1392.0;1144.0;1044.0;1044.0;796.0 2 83.0107:[C]([C])([C][C]=O)[O];112.0495:[C]1([C])[C]([C])[C]C(=O)O1;123.0794:[C]1[C][C][C]([C][O])[C][C]1[C];171.0621:C([C])([C]([C]([C])[O])[C]C(=O)O[C])=O;293.1337:C([C])([C]1[C]([C][C]2[C][C]([C][C]3C2([C])[C]1C(=O)O3)[C][C][O])[O])=O;301.1403:[C]1[C][C]2[C]3[C][C]([C](C([C])=O)[C]4C(=O)O[C]([C][C]2[C][C]1)C34[C])[O];302.143:[C]1[C][C]2[C]3[C][C]([C](C([C])=O)[C]4C(=O)O[C]([C][C]2[C][C]1)C34[C])[O];303.186:[C]1[C][C]2[C]C3([C])[C]([C][C]2C4([C][C][C][C]([C])[C]14)[C][O])OC([C]3)=O;333.1603:[C]1[C][C]2[C]3[C][C]([C](C([C])=O)[C]4C(=O)O[C]([C][C]2[C]([C][O])[C]1)C34[C])[O] 418.2719243159999 CNP0079188 C25H38O5 83.0107:[C4H5O2-2H]+;112.0495:[C6H7O2]+H+;123.0794:[C8H13O-2H]+;171.0621:[C8H10O4]+H+;293.1337:[C16H21O5]+;301.1403:[C18H22O4-H]+;302.143:[C18H22O4]+;303.186:[C19H27O3]+;333.1603:[C19H26O5-H]+ UHFFFAOYSA AIWIFJDENQTYMW 308.84620315223816 83.0107_345.8;112.0495_468.8;123.0794_315.1;171.0621_445.7;293.1337_476.4;301.1403_999.0;302.143_307.4;303.186_338.1;333.1603_315.1 9 14 1203 1203_CNP0079188 0.8279161392731069 0.7317856019590899 InChI=1S/C25H38O5/c1-18-7-5-12-24(2,3)21(18)11-14-25(4,29)13-6-8-19(16-26)9-10-22-20(17-27)15-23(28)30-22/h6,9,13,15,22,26-27,29H,5,7-8,10-12,14,16-17H2,1-4H3 696.0;908.0;1056.0;896.0;1308.0;1308.0;1144.0;1044.0;796.0 2 83.0107:[C]1=[C]C(=O)O[C]1;112.0495:C1(=[C]C(=O)O[C]1[C])[C];123.0794:[C]([C]=[C])C(=[C][C][C])[C][O];149.0236:[C]([C]=[C])[C]1C(=[C]C(=O)O1)[C][O];171.0621:[C]([C]=[C][C][O])[C]([C][C][O])O[C]=O;293.1337:[C]([C]=[C][C]([C][C][C])[O])C(=[C][C][C]1C(=[C]C(=O)O1)[C][O])[C][O];301.1403:[C]([C]=[C]C([C])([C][C][C]=[C][C])[O])[C]=[C][C][C]1C(=[C]C(=O)O1)[C][O];302.143:[C]([C]=[C]C([C])([C][C][C]=[C][C])[O])[C]=[C][C][C]1C(=[C]C(=O)O1)[C][O];333.1603:[C]([C]=[C]C([C])([C][C][C]=[C][C])[O])C(=[C][C][C]1C(=[C]C(=O)O1)[C][O])[C][O] 418.271924316 CNP0133996 C25H38O5 83.0107:[C4H2O2]+H+;112.0495:[C6H5O2+2H]+H+;123.0794:[C8H11O]+;149.0236:[C8H7O3-2H]+;171.0621:[C8H10O4]+H+;293.1337:[C16H20O5]+H+;301.1403:[C18H22O4-H]+;302.143:[C18H22O4]+;333.1603:[C19H26O5-H]+ UHFFFAOYSA BTSJKOQHESKBDD 287.1055942988683 83.0107_345.8;112.0495_468.8;123.0794_315.1;149.0236_584.0;171.0621_445.7;293.1337_476.4;301.1403_999.0;302.143_307.4;333.1603_315.1 9 14 1203 1203_CNP0133996 0.8476428153562245 0.6915244303656688 InChI=1S/C25H38O5/c1-17(10-12-21-18(2)8-6-14-25(21,3)4)7-5-9-19(16-26)11-13-22(27)20-15-23(28)30-24(20)29/h7,11,15,22,24,26-27,29H,5-6,8-10,12-14,16H2,1-4H3 908.0;896.0;796.0;1056.0;1308.0;1144.0;1044.0;796.0 2 83.0107:[C]1=[C]C(=O)O[C]1;112.0495:[C]([C]=C([C])[C][O])[C][O];123.0794:[C]([C][C]C(=[C])[C][O])=[C][C];171.0621:[C]([C]=[C][C][O])[C](C(=[C])[C]([O])[O])[O];293.1337:[C]([C][C]C(=[C][C][C](C1=[C]C(=O)O[C]1[O])[O])[C][O])=[C][C][C][C];301.1403:[C]([C][C][C]=[C][C][C](C1=[C]C(=O)O[C]1[O])[O])=C([C])[C][C][C]=[C][C];302.143:[C]([C][C][C]=[C][C][C](C1=[C]C(=O)O[C]1[O])[O])=C([C])[C][C][C]=[C][C];333.1603:[C]([C][C]C(=[C][C][C](C1=[C]C(=O)O[C]1[O])[O])[C][O])=C([C])[C][C][C]=[C][C] 418.271924316 CNP0133989 C25H38O5 83.0107:[C4O2+2H]+H+;112.0495:[C6H10O2-2H]+;123.0794:[C8H12O-H]+;171.0621:[C8H11O4]+;293.1337:[C16H20O5]+H+;301.1403:[C18H22O4-H]+;302.143:[C18H22O4]+;333.1603:[C19H26O5-H]+ UHFFFAOYSA KSNNYMFBQQASJN 271.3097005745967 83.0107_345.8;112.0495_468.8;123.0794_315.1;171.0621_445.7;293.1337_476.4;301.1403_999.0;302.143_307.4;333.1603_315.1 8 14 1203 1203_CNP0133989 0.8126981117693135 0.6886443594646017 InChI=1S/C25H38O5/c1-17(8-10-21-18(2)22(28)12-13-25(21,3)4)6-5-7-19(15-26)9-11-23-20(16-27)14-24(29)30-23/h6,9,14,22-23,26-28H,5,7-8,10-13,15-16H2,1-4H3 696.0;908.0;796.0;896.0;1308.0;1244.0;1144.0;1308.0;1044.0 2 83.0107:[C]1=[C]C(=O)O[C]1;112.0495:C1(=[C]C(=O)O[C]1[C])[C];123.0794:[C]([C][C]C(=[C])[C][O])=[C][C];149.0236:[C]([C]=[C])[C]1C(=[C]C(=O)O1)[C][O];171.0621:[C]([C]=[C][C][O])[C]([C][C][O])O[C]=O;301.1403:[C]([C][C]C(=[C][C][C]1C(=[C]C(=O)O1)[C][O])[C][O])=[C][C][C][C]=[C][C];302.143:[C]([C][C]C(=[C][C][C]1C(=[C]C(=O)O1)[C][O])[C][O])=[C][C][C][C]=[C][C];303.186:[C]([C][C][C]=[C][C][C]1C(=[C]C(=O)O1)[C][O])=C([C])[C][C][C][C]([C])[C];333.1603:[C]([C][C]C(=[C][C][C]1C(=[C]C(=O)O1)[C][O])[C][O])=[C][C][C][C]=C([C])[C][O] 418.271924316 CNP0330392 C25H38O5 83.0107:[C4H2O2]+H+;112.0495:[C6H5O2+2H]+H+;123.0794:[C8H12O-H]+;149.0236:[C8H7O3-2H]+;171.0621:[C8H10O4]+H+;301.1403:[C18H23O4-2H]+;302.143:[C18H23O4-H]+;303.186:[C19H26O3]+H+;333.1603:[C19H25O5]+ UHFFFAOYSA BKHHGIGVYWPIJC 270.1797460285383 83.0107_345.8;112.0495_468.8;123.0794_315.1;149.0236_584.0;171.0621_445.7;301.1403_999.0;302.143_307.4;303.186_338.1;333.1603_315.1 9 14 1203 1203_CNP0330392 0.8244858243140561 0.6684029417696201 InChI=1S/C25H38O5/c1-3-19(14-15-26)10-12-22(27)13-11-20-17-21(7-6-16-29-2)25(28)24(18-20)30-23-8-4-5-9-23/h10,12,17-19,23,26,28H,3-9,11,13-16H2,1-2H3 2020.0;696.0;696.0;1172.0;908.0;708.0;808.0 2 83.0107:[C]([C])O[c][c][O];112.0495:[C](=[C][C][C][C][O])[C]=O;123.0794:[C]([C])[C]([C]=[C]C([C])=O)[C];301.1403:[C]1[C][C][C]([C]1)Oc2[c]c([C][C]C([C])=O)[c]c([C][C][C][O])c2[O];302.143:[C]([C])[C]([C]=[C]C([C][C]c1[c]c([C][C])c(c([c]1)[O])[O])=O)[C][C][O];303.186:[C]([C])[C]([C]=[C]C([C][C]c1[c]c([C][C][C]O[C])c([c][c]1)[O])=O)[C];333.1603:[C]([C][C]O[C])c1[c]c([C][C]C([C]=[C][C]([C])[C][C][O])=O)[c]c(c1[O])[O] 418.2719243159999 CNP0092237 C25H38O5 83.0107:[C4H4O2-H]+;112.0495:[C6H8O2]+;123.0794:[C8H11O]+;301.1403:[C18H23O4-2H]+;302.143:[C18H24O4-2H]+;303.186:[C19H26O3]+H+;333.1603:[C19H26O5-H]+ UHFFFAOYSA QUNWGHNYFLHDHO 262.2383158593585 83.0107_345.8;112.0495_468.8;123.0794_315.1;301.1403_999.0;302.143_307.4;303.186_338.1;333.1603_315.1 7 14 1203 1203_CNP0092237 0.7065926527720244 0.6682494991190898 InChI=1S/C25H38O5/c1-22(2)8-5-9-25(13-26)15(22)6-10-23(3)16(25)7-11-24(4)17(23)12-14(27)18-19(24)21(29)30-20(18)28/h14-17,21,26-27,29H,5-13H2,1-4H3 1256.0;1768.0;1244.0;1492.0;1392.0;1144.0;1044.0;796.0 2 83.0107:[C]1=[C]C(=O)O[C]1;112.0495:[C]([C])[C]([C])[C][C]([O])[O];123.0794:[C]1[C][C][C]([C][O])[C][C]1[C];171.0621:C1([C][O])=C([C]([O])OC1=O)[C]([C])[C];293.1337:[C]1[C][C]([C]([C])[C]2[C][C](C3=C([C]([O])OC3=O)C12[C])[O])[C][C][O];301.1403:[C]1[C][C][C][C]2[C][C]C3([C])[C]([C][C](C4=C3[C]([O])OC4=O)[O])C12[C];302.143:[C]1[C][C][C][C]2[C][C]C3([C])[C]([C][C](C4=C3[C]([O])OC4=O)[O])C12[C];333.1603:[C]1[C][C][C]([C][O])[C]2[C][C]C3([C])[C]([C][C](C4=C3[C]([O])OC4=O)[O])C12[C] 418.271924316 CNP0120375 C25H38O5 83.0107:[C4O2+2H]+H+;112.0495:[C6H9O2-H]+;123.0794:[C8H13O-2H]+;171.0621:[C8H9O4+H]+H+;293.1337:[C16H21O5]+;301.1403:[C18H22O4-H]+;302.143:[C18H22O4]+;333.1603:[C19H26O5-H]+ UHFFFAOYSA VLUSLHNYJYPIJY 262.178114834286 83.0107_345.8;112.0495_468.8;123.0794_315.1;171.0621_445.7;293.1337_476.4;301.1403_999.0;302.143_307.4;333.1603_315.1 8 14 1203 1203_CNP0120375 0.8520297321509851 0.6538737540395658 InChI=1S/C25H38O5/c1-16(2)11-21(29)30-15-25-10-7-20-23(3,4)8-6-9-24(20,5)22(25)19(28)12-17(13-26)18(25)14-27/h12-14,16,18-20,22,28H,6-11,15H2,1-5H3 796.0;1539.0;1244.0;796.0;1592.0;348.0;796.0 2 83.0107:[C](=[C][C][O])[C]=O;112.0495:C(=[C][C][O])([C])[C][C]=O;149.0236:C1(=[C][C]([C][C][C]1[C]=O)[O])[C]=O;293.1337:[C]([C])C1([C]OC([C][C]([C])[C])=O)[C]([C]=O)C(=[C][C]([C]1)[O])[C]=O;302.143:[C]1[C][C][C]([C])[C]C1([C]OC([C][C]([C])[C])=O)[C]([C]=O)C(=[C])[C]=O;303.186:[C]1[C][C]C2([C])[C]([C][C][C]3[C]([C]=O)C(=[C][C]([C]23)[O])[C]=O)C1([C])[C];333.1603:[C]1[C][C][C]([C])[C]2[C]([C]=C([C]=O)[C]([C]=O)C12[C]OC([C][C]([C])[C])=O)[O] 418.2719243159999 CNP0427382 C25H38O5 83.0107:[C4H4O2-H]+;112.0495:[C6H6O2+H]+H+;149.0236:[C8H7O3-2H]+;293.1337:[C16H22O5-H]+;302.143:[C18H24O4-2H]+;303.186:[C19H27O3]+;333.1603:[C19H26O5-H]+ UHFFFAOYSA BCLPBCMNTNYMKB 256.5379972595533 83.0107_345.8;112.0495_468.8;149.0236_584.0;293.1337_476.4;302.143_307.4;303.186_338.1;333.1603_315.1 7 14 1203 1203_CNP0427382 0.9090094810451915 0.6529730746571136 InChI=1S/C25H38O5/c1-15(2)11-20(27)30-14-25-10-7-19-23(3,4)8-6-9-24(19,5)21(25)18(26)12-16-17(25)13-29-22(16)28/h12,15,17-19,21,26H,6-11,13-14H2,1-5H3 960.0;1516.0;1244.0;796.0;1592.0;348.0;796.0 2 83.0107:[C]1[C]OC([C]1)=O;112.0495:C(=[C][C][O])([C][C])[C]=O;149.0236:C12=[C][C]([C][C][C]2[C]OC1=O)[O];293.1337:[C]([C])C1([C]OC([C][C]([C])[C])=O)[C]2[C]OC(C2=[C][C]([C]1)[O])=O;302.143:[C]1[C][C][C]([C])[C]C1([C]OC([C][C]([C])[C])=O)[C]2[C]OC(C2=[C])=O;303.186:[C]1[C][C]C2([C])[C]([C][C][C]3[C]4[C]OC(C4=[C][C]([C]23)[O])=O)C1([C])[C];333.1603:[C]1[C][C][C]([C])[C]2[C]([C]=C3[C]([C]OC3=O)C12[C]OC([C][C]([C])[C])=O)[O] 418.2719243159999 CNP0436666 C25H38O5 83.0107:[C4H3O2]+;112.0495:[C6H6O2+H]+H+;149.0236:[C8H7O3-2H]+;293.1337:[C16H22O5-H]+;302.143:[C18H24O4-2H]+;303.186:[C19H27O3]+;333.1603:[C19H26O5-H]+ UHFFFAOYSA ZQQHCEMYZRTQFU 256.18462861075864 83.0107_345.8;112.0495_468.8;149.0236_584.0;293.1337_476.4;302.143_307.4;303.186_338.1;333.1603_315.1 7 14 1203 1203_CNP0436666 0.9774971272451917 0.6498552144914778 InChI=1S/C25H38O5/c1-22(2)8-5-9-23(3)17(22)6-10-24(4)18(23)7-11-25(14-26)19(24)13-16(30-25)15-12-20(27)29-21(15)28/h12,16-19,21,26,28H,5-11,13-14H2,1-4H3 808.0;1144.0;796.0;1144.0;1044.0;796.0 2 83.0107:[C]1=[C]C(=O)O[C]1;112.0495:[C]1[C][C]C([C])([C][O])O1;293.1337:[C]([C])C1([C])[C][C][C]C2([C][O])[C]1[C][C](C3=[C]C(=O)O[C]3[O])O2;301.1403:[C]1[C][C][C]([C])[C]2[C][C][C]3[C]([C][C](C4=[C]C(=O)O[C]4[O])O3)C12[C];302.143:[C]1[C][C][C]([C])[C]2[C][C][C]3[C]([C][C](C4=[C]C(=O)O[C]4[O])O3)C12[C];333.1603:[C]1[C][C][C]([C])[C]2[C][C]C3([C][O])[C]([C][C](C4=[C]C(=O)O[C]4[O])O3)C12[C] 418.271924316 CNP0087688 C25H38O5 83.0107:[C4HO2+H]+H+;112.0495:[C6H9O2-H]+;293.1337:[C16H22O5-H]+;301.1403:[C18H22O4-H]+;302.143:[C18H22O4]+;333.1603:[C19H26O5-H]+ UHFFFAOYSA AMIQGLQWLCFFRC 254.96138085431303 83.0107_345.8;112.0495_468.8;293.1337_476.4;301.1403_999.0;302.143_307.4;333.1603_315.1 6 14 1203 1203_CNP0087688 0.8589664392322297 0.6174110044730866 InChI=1S/C25H38O5/c1-9-17(6)22(26)29-19-13-16(5)14-20(30-23(27)18(7)10-2)24(8)11-12-25(28,15(3)4)21(19)24/h9-10,14-15,19-21,28H,11-13H2,1-8H3 808.0;696.0;1244.0;1244.0;1144.0;808.0;1160.0 2 83.0107:C([C])(=[C])C(=O)[O];112.0495:[C]([C])=C([C])C(=O)O[C];123.0794:[C]1[C][C]([C])[C]C1([C][C])[O];301.1403:[C]([C])=C([C])C(=O)O[C]1[C]=C([C])[C][C]([C][C]1[C])OC(C([C])=[C])=O;302.143:[C]([C])=C([C])C(=O)O[C]1[C]=C([C])[C][C]([C][C]1[C])OC(C([C])=[C])=O;303.186:[C]1[C]C2([C])[C][C]=C([C])[C][C]([C]2C1([C]([C])[C])[O])OC(C([C])=[C])=O;333.1603:[C]1[C]C2([C])[C]([C]=C([C])[C][C]([C]2C1([C]([C])[C])[O])OC([C][C])=O)O[C]=O 418.271924316 CNP0183261 C25H38O5 83.0107:[C4H4O2-H]+;112.0495:[C6H8O2]+;123.0794:[C8H13O-2H]+;301.1403:[C18H23O4-2H]+;302.143:[C18H23O4-H]+;303.186:[C19H28O3-H]+;333.1603:[C19H27O5-2H]+ UHFFFAOYSA FVVSHRMUDMBKFA 242.23235998542717 83.0107_345.8;112.0495_468.8;123.0794_315.1;301.1403_999.0;302.143_307.4;303.186_338.1;333.1603_315.1 7 14 1203 1203_CNP0183261 0.9375662443889019 0.5920613389403733 InChI=1S/C25H38O5/c1-17(10-7-11-20-16-22(28)30-23(20)29)8-6-9-18(2)12-15-25(19(3)26)21(27)13-14-24(25,4)5/h9-10,16,21,23,27,29H,6-8,11-15H2,1-5H3 808.0;908.0;1044.0;1244.0;1144.0;1416.0;1044.0 2 83.0107:[C]1=[C]C(=O)O[C]1;112.0495:[C]([C])C1=[C]C(=O)O[C]1;123.0794:[C]([C]C([C])=[C])[C]C([C])=O;301.1403:[C]([C][C]=C([C])[C][C][C]C([C])=O)[C]=[C][C][C]C1=[C]C(=O)O[C]1[O];302.143:[C]([C][C]=C([C])[C][C][C]C([C])=O)[C]=[C][C][C]C1=[C]C(=O)O[C]1[O];303.186:[C]([C][C]=C([C])[C][C][C]C([C])=O)C([C])=[C][C][C]C(=[C][C]=O)[C][O];333.1603:[C]([C][C]=C([C])[C][C][C](C([C])=O)[C][O])[C]=[C][C][C]C1=[C]C(=O)O[C]1[O] 418.2719243159999 CNP0307711 C25H38O5 83.0107:[C4HO2+H]+H+;112.0495:[C6H5O2+2H]+H+;123.0794:[C8H11O]+;301.1403:[C18H23O4-2H]+;302.143:[C18H23O4-H]+;303.186:[C19H26O3]+H+;333.1603:[C19H25O5]+ UHFFFAOYSA BDWHNXBIFYPWRV 232.2867819792968 83.0107_345.8;112.0495_468.8;123.0794_315.1;301.1403_999.0;302.143_307.4;303.186_338.1;333.1603_315.1 7 14 1203 1203_CNP0307711 0.8308092801791092 0.591889806654263 InChI=1S/C25H38O5/c1-16-14-19(27)29-25(16,28)13-12-22(4)11-8-18-23(5)10-7-9-21(2,3)20(23)17(26)15-24(18,6)30-22/h12-14,17-18,20,26,28H,7-11,15H2,1-6H3 808.0;1056.0;1244.0;1256.0;1768.0;1604.0;796.0;1592.0;796.0 2 83.0107:[C]([C])=[C]C(=O)[O];112.0495:[C](=[C])C(C([C])=[C])([O])[O];123.0794:[C]1[C][C]C([C])([C])O[C]1[C];149.0236:[C](=[C][C][C])C1([C]=[C]C(=O)O1)[O];171.0621:[C](=[C][C]([C])[O])C([C][C])([O])O[C]=O;227.2:[C]1([C]C([C])([C]([C])C([C])([C])[C]1C([C])([C])[C])[O])[O];293.1337:[C]1[C][C]C([C])([C][C][O])OC1([C])[C]=[C]C2(C([C])=[C]C(=O)O2)[O];302.143:[C]1[C][C]([C]([C])[C])C([C])([C])OC1([C])[C]=[C]C2(C([C])=[C]C(=O)O2)[O];333.1603:[C]1[C][C]2[C]([C])[C][C]([C]C2([C])OC1([C])[C]=[C]C3(C([C])=[C]C(=O)O3)[O])[O] 418.271924316 CNP0303593 C25H38O5 83.0107:[C4H4O2-H]+;112.0495:[C6H7O2]+H+;123.0794:[C8H13O-2H]+;149.0236:[C8H7O3-2H]+;171.0621:[C8H9O4+H]+H+;227.2:[C14H24O2+2H]+H+;293.1337:[C16H22O5-H]+;302.143:[C18H24O4-2H]+;333.1603:[C19H26O5-H]+ UHFFFAOYSA JDGXUUFIFAKRTF 232.2194837449324 83.0107_345.8;112.0495_468.8;123.0794_315.1;149.0236_584.0;171.0621_445.7;227.2_522.6;293.1337_476.4;302.143_307.4;333.1603_315.1 9 14 1203 1203_CNP0303593 0.7872585720894891 0.591889806654263 InChI=1S/C25H38O5/c1-15-12-20(28)29-17(15)13-19(27)24(5)11-8-18-23(4)10-7-9-22(2,3)21(23)16(26)14-25(18,6)30-24/h12-13,16,18-19,21,26-27H,7-11,14H2,1-6H3 808.0;1056.0;1244.0;1256.0;1768.0;1604.0;796.0;1592.0;796.0 2 83.0107:[C]([C])=[C]C(=O)[O];112.0495:C([C])(=[C])C(=[C][C][O])[O];123.0794:[C]1[C][C]C([C])([C])O[C]1[C];149.0236:[C]1=[C]C(=O)OC1=[C][C]([C][C])[O];171.0621:[C]([C])C(=[C][C]([C]([C])[O])[O])O[C]=O;227.2:[C]1([C]C([C])([C]([C])C([C])([C])[C]1C([C])([C])[C])[O])[O];293.1337:[C]1[C][C]C([C])([C][C][O])OC1([C])[C]([C]=C2C([C])=[C]C(=O)O2)[O];302.143:[C]1[C][C]([C]([C])[C])C([C])([C])OC1([C])[C]([C]=C2C([C])=[C]C(=O)O2)[O];333.1603:[C]1[C][C]2[C]([C])[C][C]([C]C2([C])OC1([C])[C]([C]=C3C([C])=[C]C(=O)O3)[O])[O] 418.271924316 CNP0360799 C25H38O5 83.0107:[C4H4O2-H]+;112.0495:[C6H7O2]+H+;123.0794:[C8H13O-2H]+;149.0236:[C8H7O3-2H]+;171.0621:[C8H9O4+H]+H+;227.2:[C14H24O2+2H]+H+;293.1337:[C16H22O5-H]+;302.143:[C18H24O4-2H]+;333.1603:[C19H26O5-H]+ UHFFFAOYSA HXIGCIAAEQXXQZ 232.2194837449324 83.0107_345.8;112.0495_468.8;123.0794_315.1;149.0236_584.0;171.0621_445.7;227.2_522.6;293.1337_476.4;302.143_307.4;333.1603_315.1 9 14 1203 1203_CNP0360799 0.756774908867018 0.5711908019129205 InChI=1S/C25H38O5/c1-22(2)9-6-10-23(3)17(22)7-11-24(4)18(23)14-20(28)25(5)19(24)13-16(27)15(8-12-26)21(29)30-25/h8,12,16-20,27-28H,6-7,9-11,13-14H2,1-5H3 708.0;1392.0;1308.0;796.0;1592.0;1244.0;796.0 2 83.0107:[C]([C]=[C][C]=O)=O;112.0495:[C]([C]=[C][C]([C][C])[O])=O;171.0621:[C]1([C][C]C([C])([C][O])OC([C]1)=O)[O];293.1337:[C]([C])C1([C])[C][C][C](C2([C])[C]1[C][C](C(=[C][C]=O)C(=O)O2)[O])[O];302.143:[C]1[C][C][C]([C])[C]2[C][C](C([C])([C]([C])C12[C])OC([C]=[C][C]=O)=O)[O];303.186:[C]1[C][C]C2([C])[C]([C][C]C3([C])[C]2[C][C](C([C])([C]3)O[C]=O)[O])[C]1[C];333.1603:[C]1[C][C][C]([C])[C]2[C][C](C3([C])[C]([C][C](C(=[C][C]=O)C(=O)O3)[O])C12[C])[O] 418.271924316 CNP0182442 C25H38O5 83.0107:[C4H2O2]+H+;112.0495:[C6H7O2]+H+;171.0621:[C8H10O4]+H+;293.1337:[C16H22O5-H]+;302.143:[C18H24O4-2H]+;303.186:[C19H29O3-2H]+;333.1603:[C19H26O5-H]+ UHFFFAOYSA RPIROHTYJARXSQ 224.0985258554241 83.0107_345.8;112.0495_468.8;171.0621_445.7;293.1337_476.4;302.143_307.4;303.186_338.1;333.1603_315.1 7 14 1203 1203_CNP0182442 0.8915207183367105 0.5510934932651425 InChI=1S/C25H38O5/c1-15(11-19(27)22-17(3)13-21(29)30-22)7-8-18-16(2)12-20(28)23-24(4,14-26)9-6-10-25(18,23)5/h11,13,18-20,22-23,26-28H,2,6-10,12,14H2,1,3-5H3 696.0;908.0;1044.0;1144.0;1244.0;1144.0;1256.0 2 83.0107:[C]1=[C]C(=O)O[C]1;112.0495:C1([C])=[C]C(=O)O[C]1[C];123.0794:C1(=[C])[C][C]([C][C]([C])[C]1)[O];227.2:[C]([C])[C]C1([C])[C][C][C]C([C])([C][O])[C]1[C]([C])[O];301.1403:[C]([C][C]=[C][C]([C]1C([C])=[C]C(=O)O1)[O])[C]2C(=[C])[C][C]([C][C]2[C])[O];302.143:[C]([C][C]=[C][C]([C]1C([C])=[C]C(=O)O1)[O])[C]2C(=[C])[C][C]([C][C]2[C])[O];303.186:[C]([C]C([C])=[C][C][C]1C([C])=[C]C(=O)O1)[C]2C(=[C])[C][C]([C][C]2[C])[O] 418.271924316 CNP0221530 C25H38O5 83.0107:[C4H2O2]+H+;112.0495:[C6H5O2+2H]+H+;123.0794:[C8H11O]+;227.2:[C14H25O2+H]+H+;301.1403:[C18H23O4-2H]+;302.143:[C18H23O4-H]+;303.186:[C19H24O3+2H]+H+ UHFFFAOYSA TWNFADMNOYVISL 216.213634805804 83.0107_345.8;112.0495_468.8;123.0794_315.1;227.2_522.6;301.1403_999.0;302.143_307.4;303.186_338.1 7 14 1203 1203_CNP0221530 0.7674483846013267 0.5459279078437458 InChI=1S/C25H38O5/c1-16(7-9-19-17(2)13-21(28)30-19)8-10-20-24(4)12-6-11-23(3,15-26)22(24)18(27)14-25(20,5)29/h7,9,13,18,20,22,26-27,29H,6,8,10-12,14-15H2,1-5H3 808.0;1244.0;1156.0;1144.0;1244.0;1144.0;1256.0 2 83.0107:[C]([C])=[C]C(=O)[O];112.0495:[C]([C]=[C][C])=[C]O[C]=O;123.0794:[C]([C]=[C][C])=C(C([C])=[C])[O];227.2:[C]1[C][C]C([C])([C]([C])C([C])([C])[O])[C]C1([C])[C][O];301.1403:[C]([C]=[C][C][C][C]1[C]([C])[C][C]([C]C1([C])[O])[O])=C2C([C])=[C]C(=O)O2;302.143:[C]([C]=[C][C][C][C]1[C]([C])[C][C]([C]C1([C])[O])[O])=C2C([C])=[C]C(=O)O2;303.186:[C]([C]=C([C])[C][C][C]1[C]([C])[C][C][C]C1([C])[O])=C2C([C])=[C]C(=O)O2 418.271924316 CNP0126806 C25H38O5 83.0107:[C4H4O2-H]+;112.0495:[C6H5O2+2H]+H+;123.0794:[C8H9O+H]+H+;227.2:[C14H25O2+H]+H+;301.1403:[C18H23O4-2H]+;302.143:[C18H23O4-H]+;303.186:[C19H24O3+2H]+H+ UHFFFAOYSA UQABFAYKAMYBGT 214.1869913895612 83.0107_345.8;112.0495_468.8;123.0794_315.1;227.2_522.6;301.1403_999.0;302.143_307.4;303.186_338.1 7 14 1203 1203_CNP0126806 0.668129527092583 0.5318995958437619 InChI=1S/C25H38O5/c1-9-15(5)23(27)29-21-19(14(3)4)13-25(8)17(7)11-18(26)12-20(25)22(21)30-24(28)16(6)10-2/h10,15,17,19-22H,3,9,11-13H2,1-2,4-8H3 808.0;696.0;796.0;1044.0;1044.0;708.0;796.0 2 83.0107:C([C])(=[C])C(=O)[O];112.0495:[C]([C])=C([C])C(=O)O[C];123.0794:[C]1([C])[C]C([C][C][C]1[C])=O;171.0621:[C]([C])[C]([C])C(=O)O[C][C]O[C]=O;293.1337:[C]([C])=C([C])C(=O)O[C]([C]1[C]C([C][C]([C])[C]1[C])=O)[C]O[C]=O;303.186:C(=[C])([C])[C]1[C]C2([C])[C]([C])[C]C([C][C]2[C]([C]1)OC(C([C])=[C])=O)=O;333.1603:C(=[C])([C])[C]1[C]C2([C])[C]([C])[C]C([C][C]2[C]([C]1OC([C][C])=O)O[C]=O)=O 418.271924316 CNP0312791 C25H38O5 83.0107:[C4H4O2-H]+;112.0495:[C6H8O2]+;123.0794:[C8H12O-H]+;171.0621:[C8H11O4]+;293.1337:[C16H21O5]+;303.186:[C19H26O3]+H+;333.1603:[C19H26O5-H]+ UHFFFAOYSA AZVKLIRHDVAFGU 208.6831842048026 83.0107_345.8;112.0495_468.8;123.0794_315.1;171.0621_445.7;293.1337_476.4;303.186_338.1;333.1603_315.1 7 14 1203 1203_CNP0312791 0.8120033636541205 0.5251406631650941 InChI=1S/C25H38O5/c1-9-15(3)21(28)29-20-14-18(26)22(4,5)17-13-19(27)25(8)16(24(17,20)7)11-12-23(6,10-2)30-25/h9-10,16-18,20,26H,2,11-14H2,1,3-8H3 808.0;696.0;1044.0;1256.0;1508.0;808.0;1244.0 2 83.0107:C([C])(=[C])C(=O)[O];112.0495:[C]([C])=C([C])C(=O)O[C];123.0794:[C](=[C])[C]1[C][C][C][C]([C])O1;293.1337:[C]1([C])C2([C])[C]([C]C(C1([C])[O])=O)C([C])([C])[C]([C][C]2O[C]=O)[O];302.143:[C](=[C])C1([C])[C][C][C]2C([C])([C][C]C(C2([C])O1)=O)[C]OC([C][C])=O;303.186:[C](=[C])C1([C])[C][C][C]2C3([C])[C]([C]C(C2([C])O1)=O)[C]([C])[C]([C][C]3)[O];333.1603:[C](=[C])[C]([C])OC1([C])[C]C2([C])[C]([C]C1=O)C([C])([C])[C]([C][C]2O[C]=O)[O] 418.271924316 CNP0292020 C25H38O5 83.0107:[C4H4O2-H]+;112.0495:[C6H8O2]+;123.0794:[C8H11O]+;293.1337:[C16H23O5-2H]+;302.143:[C18H24O4-2H]+;303.186:[C19H28O3-H]+;333.1603:[C19H27O5-2H]+ UHFFFAOYSA PJBKSBHTBDKPOF 206.0314138251451 83.0107_345.8;112.0495_468.8;123.0794_315.1;293.1337_476.4;302.143_307.4;303.186_338.1;333.1603_315.1 7 14 1203 1203_CNP0292020 0.8303529155972397 0.508654360901216 InChI=1S/C25H38O5/c1-9-17(6)22(26)29-19-13-16(5)11-12-24(8)20(30-23(27)18(7)10-2)14-25(28,15(3)4)21(19)24/h9-11,15,19-21,28H,12-14H2,1-8H3 808.0;696.0;1244.0;1508.0;808.0;1160.0 2 83.0107:C([C])(=[C])C(=O)[O];112.0495:[C]([C])=C([C])C(=O)O[C];293.1337:[C]([C])=C([C])C(=O)O[C]1[C]C([C]([C])[C])([C]([C]O[C]=O)[C]1[C])[O];302.143:[C]([C])=C([C])C(=O)O[C]C1([C])[C][C]=C([C])[C][C]([C]1)OC([C][C])=O;303.186:[C]1[C]=C([C])[C][C]([C]2C1([C])[C][C]C2([C]([C])[C])[O])OC(C([C])=[C])=O;333.1603:[C]1[C]=C([C])[C][C]([C]2C1([C])[C]([C]C2([C]([C])[C])[O])O[C]=O)OC([C][C])=O 418.271924316 CNP0303897 C25H38O5 83.0107:[C4H4O2-H]+;112.0495:[C6H8O2]+;293.1337:[C16H23O5-2H]+;302.143:[C18H24O4-2H]+;303.186:[C19H28O3-H]+;333.1603:[C19H27O5-2H]+ UHFFFAOYSA LBJPCDBPHHIOKJ 199.5632493838254 83.0107_345.8;112.0495_468.8;293.1337_476.4;302.143_307.4;303.186_338.1;333.1603_315.1 6 14 1203 1203_CNP0303897 0.8998910807719211 0.5079683735499385 InChI=1S/C25H38O5/c1-7-16-8-9-18-17(15(16)4)13-19(26)22-24(18,5)11-10-20(25(22,6)23(28)29)30-21(27)12-14(2)3/h7,14,17-20,22,26H,1,8-13H2,2-6H3,(H,28,29) 1244.0;1144.0;1392.0;1044.0;1244.0;708.0;796.0 2 83.0107:[C][C][C]O[C]=O;112.0495:[C]([C])[C]C(=O)O[C][C];123.0794:[C](=[C])[C]=C([C])[C][C][C][O];171.0621:[C]([C])[C]C(=O)O[C][C]([C])C(=O)[O];293.1337:[C]1[C][C](C([C])([C]2[C]([C][C][C]([C])C12[C])[O])C(=O)[O])OC([C])=O;303.186:[C](=[C])C=1[C][C][C]2[C]([C][C]([C]3C2([C])[C][C][C]C3([C])C(=O)[O])[O])[C]1;333.1603:[C]1[C][C]=C([C])[C]2[C][C]([C]3C([C])([C][C][C](C3([C])C(=O)[O])O[C]=O)[C]12)[O] 418.271924316 CNP0216721 C25H38O5 83.0107:[C4H5O2-2H]+;112.0495:[C6H9O2-H]+;123.0794:[C8H11O]+;171.0621:[C8H11O4]+;293.1337:[C16H23O5-2H]+;303.186:[C19H26O3]+H+;333.1603:[C19H26O5-H]+ UHFFFAOYSA WPAPOTTYBLXJHT 199.2941120768837 83.0107_345.8;112.0495_468.8;123.0794_315.1;171.0621_445.7;293.1337_476.4;303.186_338.1;333.1603_315.1 7 14 1203 1203_CNP0216721 0.8098241354390545 0.4967095189833271 InChI=1S/C25H38O5/c1-8-16(3)23(29)30-22-21(28)18(5)24(6,13-12-15(2)14-20(26)27)19-11-9-10-17(4)25(19,22)7/h8,10,15,18-19,22H,9,11-14H2,1-7H3,(H,26,27) 808.0;696.0;1156.0;1244.0;348.0;1244.0 2 83.0107:C([C])(=[C])C(=O)[O];112.0495:[C]([C])=C([C])C(=O)O[C];123.0794:[C]([C][C]([C])[C][C]=O)[C][C];293.1337:[C]([C][C]([C])[C]C(=O)[O])[C]([C])[C]([C])C([C]OC(C([C])=[C])=O)=O;303.186:[C]([C])=C([C])C(=O)O[C]1C([C]([C])[C]([C])[C]2[C][C][C]=C([C])C21[C])=O;333.1603:[C]([C][C]([C])[C]C(=O)[O])C1([C])[C]([C])C([C]([C]([C])[C]1)OC(C([C])=[C])=O)=O 418.271924316 CNP0321163 C25H38O5 83.0107:[C4H4O2-H]+;112.0495:[C6H8O2]+;123.0794:[C8H12O-H]+;293.1337:[C16H23O5-2H]+;303.186:[C19H27O3]+;333.1603:[C19H27O5-2H]+ UHFFFAOYSA XCQRBNYBYVJECB 194.87686182924597 83.0107_345.8;112.0495_468.8;123.0794_315.1;293.1337_476.4;303.186_338.1;333.1603_315.1 6 14 1203 1203_CNP0321163 0.8437677640634428 0.4647978483645415 InChI=1S/C25H38O5/c1-17(2)13-23(29)30-16-25-12-10-19(4)24(5,11-9-18(3)14-22(27)28)21(25)8-6-7-20(25)15-26/h7,13,15,18-19,21H,6,8-12,14,16H2,1-5H3,(H,27,28) 808.0;448.0;1144.0;1144.0;348.0;1244.0 2 83.0107:[C]([C])=[C]C(=O)[O];112.0495:C([C])([C])=[C]C(=O)O[C];123.0794:[C]=1[C][C][C][C]([C])C1[C]=O;227.2:[C]([C])[C]C([C])([C][C][C]([C])[C]C(=O)[O])[C]([C])[C];303.186:[C]=1[C][C][C]2[C]([C])[C]([C])[C][C]C2([C]OC([C]=C([C])[C])=O)C1[C]=O;333.1603:[C]([C][C]([C])[C]C(=O)[O])C1([C])[C]([C])[C][C]C([C]O[C]=O)(C(=[C])[C]=O)[C]1 418.2719243159999 CNP0107986 C25H38O5 83.0107:[C4H4O2-H]+;112.0495:[C6H9O2-H]+;123.0794:[C8H9O+H]+H+;227.2:[C14H25O2+H]+H+;303.186:[C19H27O3]+;333.1603:[C19H27O5-2H]+ UHFFFAOYSA QCBBYPFNMFFJJJ 182.35677516240227 83.0107_345.8;112.0495_468.8;123.0794_315.1;227.2_522.6;303.186_338.1;333.1603_315.1 6 14 1203 1203_CNP0107986 0.8581184937013061 0.4645332470942874 InChI=1S/C25H38O5/c1-17-6-11-24-16-22(24,2)9-4-5-20(24)23(17,3)10-7-18-8-12-25(29,30-15-18)19(14-26)13-21(27)28/h8,14,17,19-20,29H,4-7,9-13,15-16H2,1-3H3,(H,27,28) 708.0;696.0;1504.0;696.0;1244.0;1044.0;1492.0 2 83.0107:[C]([C][C]=O)[C]=O;112.0495:[C]1[C]=C([C])[C]O[C]1[O];123.0794:[C]([C]C(=[C][C])[C][O])[C][C];171.0621:[C]1[C]=[C][C]OC1([C][C]C(=O)[O])[O];293.1337:[C]([C]C1=[C][C]C([C]([C]C(=O)[O])[C]=O)([O])O[C]1)[C]([C])[C][C][C];303.186:[C]1[C][C]C2([C])[C][C]2[C]1[C]([C])[C][C]C3=[C][C]C([C][C]=O)([O])O[C]3;333.1603:[C]([C]C1=[C][C]C([C]([C]C(=O)[O])[C]=O)([O])O[C]1)[C]([C])[C]([C])[C]2[C][C]2[C] 418.271924316 CNP0234773 C25H38O5 83.0107:[C4H3O2]+;112.0495:[C6H8O2]+;123.0794:[C8H12O-H]+;171.0621:[C8H10O4]+H+;293.1337:[C16H23O5-2H]+;303.186:[C19H27O3]+;333.1603:[C19H26O5-H]+ UHFFFAOYSA WAKQLWZVOPYDRL 182.25296264580567 83.0107_345.8;112.0495_468.8;123.0794_315.1;171.0621_445.7;293.1337_476.4;303.186_338.1;333.1603_315.1 7 14 1203 1203_CNP0234773 0.7642511012935358 0.4630714436915895 InChI=1S/C25H38O5/c1-22(2)8-5-9-23(3)17(22)6-10-24(4)18(23)7-11-25(28)14-29-16(13-19(24)25)15-12-20(26)30-21(15)27/h12,16-19,21,27-28H,5-11,13-14H2,1-4H3 808.0;1144.0;1492.0;796.0;1604.0;796.0 2 83.0107:[C]1=[C]C(=O)O[C]1;112.0495:[C]1[C][C]C([C])([C]O1)[O];171.0621:C1(=[C]C(=O)O[C]1[O])[C]([C][C])O[C];293.1337:[C]([C])C1([C])[C][C][C]C2([C]O[C]([C][C]12)C3=[C]C(=O)O[C]3[O])[O];302.143:[C]1[C][C][C]([C])[C]2[C][C][C]([C]([C][C]C3=[C]C(=O)O[C]3[O])C12[C])[O];333.1603:[C]1[C][C][C]([C])[C]2[C][C]C3([C]O[C]([C][C]3C12[C])C4=[C]C(=O)O[C]4[O])[O] 418.271924316 CNP0334499 C25H38O5 83.0107:[C4HO2+H]+H+;112.0495:[C6H9O2-H]+;171.0621:[C8H9O4+H]+H+;293.1337:[C16H22O5-H]+;302.143:[C18H24O4-2H]+;333.1603:[C19H26O5-H]+ UHFFFAOYSA UAVYWRNMUKTRDT 181.67944502868377 83.0107_345.8;112.0495_468.8;171.0621_445.7;293.1337_476.4;302.143_307.4;333.1603_315.1 6 14 1203 1203_CNP0334499 0.7626332968964715 0.4576150379869249 InChI=1S/C25H38O5/c1-22(2)8-6-9-23(3)14(22)7-10-24(4)15(23)12-17(27)25(5)16(24)11-13(26)18-19(25)21(29)30-20(18)28/h13-17,20,26-28H,6-12H2,1-5H3 1256.0;1668.0;1492.0;796.0;1592.0;796.0 2 83.0107:[C]1=[C][C]OC1=O;112.0495:[C]([C])([C]([C])[C][C]=O)[O];171.0621:[C]([C])([C]([C])C1=[C][C]([O])OC1=O)[O];293.1337:[C]([C])C1([C])[C][C][C](C2([C])[C]1[C][C](C3=C2C(=O)O[C]3[O])[O])[O];302.143:[C]1[C][C][C]([C])[C]2[C][C](C([C])([C]([C])C12[C])C3=[C][C]([O])OC3=O)[O];333.1603:[C]1[C][C][C]([C])[C]2[C][C](C3([C])[C]([C][C](C4=C3C(=O)O[C]4[O])[O])C12[C])[O] 418.271924316 CNP0426551 C25H38O5 83.0107:[C4O2+2H]+H+;112.0495:[C6H7O2]+H+;171.0621:[C8H9O4+H]+H+;293.1337:[C16H22O5-H]+;302.143:[C18H24O4-2H]+;333.1603:[C19H26O5-H]+ UHFFFAOYSA XOOYWQIVYHRNAO 179.53870244181195 83.0107_345.8;112.0495_468.8;171.0621_445.7;293.1337_476.4;302.143_307.4;333.1603_315.1 6 14 1203 1203_CNP0426551 0.7888334300473875 0.4571291951215179 InChI=1S/C25H38O5/c1-22(2)8-6-9-23(3)14(22)7-10-24(4)15(23)12-17(27)25(5)16(24)11-13(26)18-19(25)21(29)30-20(18)28/h13-17,21,26-27,29H,6-12H2,1-5H3 1256.0;1768.0;1492.0;796.0;1592.0;796.0 2 83.0107:[C]1=[C]C(=O)O[C]1;112.0495:[C]([C])([C]([C])[C][C][O])[O];171.0621:[C]([C])([C]([C])C1=[C]C(=O)O[C]1[O])[O];293.1337:[C]([C])C1([C])[C][C][C](C2([C])[C]1[C][C](C3=C2[C]([O])OC3=O)[O])[O];302.143:[C]1[C][C][C]([C])[C]2[C][C](C([C])([C]([C])C12[C])C3=[C]C(=O)O[C]3[O])[O];333.1603:[C]1[C][C][C]([C])[C]2[C][C](C3([C])[C]([C][C](C4=C3[C]([O])OC4=O)[O])C12[C])[O] 418.271924316 CNP0151311 C25H38O5 83.0107:[C4O2+2H]+H+;112.0495:[C6H9O2-H]+;171.0621:[C8H9O4+H]+H+;293.1337:[C16H22O5-H]+;302.143:[C18H24O4-2H]+;333.1603:[C19H26O5-H]+ UHFFFAOYSA GAQSWPYYPSDAAV 179.34808895579212 83.0107_345.8;112.0495_468.8;171.0621_445.7;293.1337_476.4;302.143_307.4;333.1603_315.1 6 14 1203 1203_CNP0151311 0.7740925130666277 0.4447149201216217 InChI=1S/C25H38O5/c1-8-18(5)24(27)29-15-20(7)23-21(26)13-16(3)11-10-12-17(4)14-22(23)30-25(28)19(6)9-2/h8-9,12-13,20-23,26H,10-11,14-15H2,1-7H3 808.0;448.0;1044.0;1244.0;808.0;1160.0 2 83.0107:C([C])(=[C])C(=O)[O];112.0495:[C]([C])=C([C])C(=O)O[C];123.0794:[C]([C][C]=[C][C])[C]=[C][C][O];293.1337:[C]([C])=C([C])C(=O)O[C]([C])[C]([C]([C])[C]OC(C([C])=[C])=O)[C][O];303.186:[C]1[C][C]=C([C])[C][C][C]([C]([C])[C]OC(C([C])=[C])=O)[C]([C]=C1[C])[O];333.1603:[C]1[C][C]=C([C])[C][C]([C]([C]([C])[C]OC([C][C])=O)[C]([C]=C1[C])[O])O[C]=O 418.271924316 CNP0149864 C25H38O5 83.0107:[C4H4O2-H]+;112.0495:[C6H9O2-H]+;123.0794:[C8H11O]+;293.1337:[C16H23O5-2H]+;303.186:[C19H28O3-H]+;333.1603:[C19H27O5-2H]+ UHFFFAOYSA YUEOTHPHUBXRFE 174.4775260585543 83.0107_345.8;112.0495_468.8;123.0794_315.1;293.1337_476.4;303.186_338.1;333.1603_315.1 6 14 1203 1203_CNP0149864 0.8607825085132845 0.4371229391957644 InChI=1S/C25H38O5/c26-23-18-15-22(16-19-23)17-20-25(29)30-21-13-11-9-7-5-3-1-2-4-6-8-10-12-14-24(27)28/h15-20,26H,1-14,21H2,(H,27,28) 796.0;696.0;908.0;1684.0;348.0;348.0 2 83.0107:[C](=[C])C(=O)O[C];112.0495:[C]([C])[C]OC([C]=[C])=O;123.0794:[C]([C])[C][C][C][C][C][C]=O;149.0236:[c]([c][c][C]=[C]C(=O)[O])c([c])[O];227.2:[C]([C][C][C][C][C][C])[C][C][C][C][C][C]C(=O)[O];303.186:[C]([C][C][C][C][C][C][C][C]OC([C]=[C]c1[c][c]c([c][c]1)[O])=O)[C] 418.271924316 CNP0172161 C25H38O5 83.0107:[C4H4O2-H]+;112.0495:[C6H8O2]+;123.0794:[C8H13O-2H]+;149.0236:[C8H6O3-H]+;227.2:[C14H27O2]+;303.186:[C19H27O3]+ UHFFFAOYSA IZLJZZQDIZKMMG 171.49892113685513 83.0107_345.8;112.0495_468.8;123.0794_315.1;149.0236_584.0;227.2_522.6;303.186_338.1 6 14 1203 1203_CNP0172161 0.6372923463241517 0.4338660309613983 InChI=1S/C25H38O5/c1-9-15(3)21(28)29-20-14-18(26)24(7)16-11-12-23(6,10-2)30-25(16,8)19(27)13-17(24)22(20,4)5/h9-10,16-18,20,26H,2,11-14H2,1,3-8H3 808.0;696.0;1044.0;1256.0;808.0;1244.0 2 83.0107:C([C])(=[C])C(=O)[O];112.0495:[C]([C])=C([C])C(=O)O[C];123.0794:[C](=[C])[C]1[C][C][C][C]([C])O1;293.1337:[C]1([C])C2([C])[C]([C]C(C1([C])[O])=O)C([C])([C])[C]([C][C]2[O])O[C]=O;303.186:[C](=[C])C1([C])[C][C][C]2C3([C])[C]([C]C(C2([C])O1)=O)[C]([C])[C][C][C]3[O];333.1603:[C](=[C])[C]([C])OC1([C])[C]C2([C])[C]([C]C1=O)C([C])([C])[C]([C][C]2[O])O[C]=O 418.271924316 CNP0296415 C25H38O5 83.0107:[C4H4O2-H]+;112.0495:[C6H8O2]+;123.0794:[C8H11O]+;293.1337:[C16H23O5-2H]+;303.186:[C19H28O3-H]+;333.1603:[C19H27O5-2H]+ UHFFFAOYSA ZZEBQVDEECYCPL 170.22111986322906 83.0107_345.8;112.0495_468.8;123.0794_315.1;293.1337_476.4;303.186_338.1;333.1603_315.1 6 14 1203 1203_CNP0296415 0.7765912553259292 0.4335901223625394 InChI=1S/C25H38O5/c1-17(2)15-23(28)29-21-11-14-24(5,13-10-20(27)18(3)4)12-9-19(16-26)7-8-22-25(21,6)30-22/h9,11,14-15,20-22,26-27H,3,7-8,10,12-13,16H2,1-2,4-6H3 808.0;696.0;1044.0;896.0;796.0;1160.0 2 83.0107:[C]([C])=[C]C(=O)[O];112.0495:C([C])([C])=[C]C(=O)O[C];123.0794:[C]([C][C]=[C][C])[C]1[C]([C])O1;302.143:[C]1[C]C(=[C][C][C]([C])[C]=[C][C](C2([C])[C]1O2)OC([C]=[C][C])=O)[C][O];303.186:[C]1[C][C]=[C][C]C([C])([C])[C]=[C][C](C2([C])[C]1O2)OC([C]=C([C])[C])=O;333.1603:[C]1[C]C(=[C][C]C([C])([C][C][C][O])[C]=[C][C](C2([C])[C]1O2)OC([C])=O)[C][O] 418.271924316 CNP0309478 C25H38O5 83.0107:[C4H4O2-H]+;112.0495:[C6H8O2]+;123.0794:[C8H11O]+;302.143:[C18H24O4-2H]+;303.186:[C19H25O3+H]+H+;333.1603:[C19H27O5-2H]+ UHFFFAOYSA DKSGHWFSPWAVLA 170.11287107829057 83.0107_345.8;112.0495_468.8;123.0794_315.1;302.143_307.4;303.186_338.1;333.1603_315.1 6 14 1203 1203_CNP0309478 0.8044167332722404 0.4295362736201056 InChI=1S/C25H38O5/c1-18(2)16-22(27)29-20-11-15-24(5,13-7-12-23(3,4)28)14-10-19(17-26)8-9-21-25(20,6)30-21/h7,10-12,15-16,20-21,26,28H,8-9,13-14,17H2,1-6H3 808.0;696.0;1044.0;896.0;796.0;1244.0 2 83.0107:[C]([C])=[C]C(=O)[O];112.0495:C([C])([C])=[C]C(=O)O[C];123.0794:[C]([C][C]=[C][C])[C]1[C]([C])O1;302.143:[C]1[C]C(=[C][C][C]([C])[C]=[C][C](C2([C])[C]1O2)OC([C]=[C][C])=O)[C][O];303.186:[C]1[C][C]=[C][C]C([C])([C])[C]=[C][C](C2([C])[C]1O2)OC([C]=C([C])[C])=O;333.1603:[C](=[C][C]C([C])([C][C]=[C][C][O])[C]=[C][C](C1([C])[C]O1)O[C]=O)C([C])([C])[O] 418.271924316 CNP0248133 C25H38O5 83.0107:[C4H4O2-H]+;112.0495:[C6H8O2]+;123.0794:[C8H11O]+;302.143:[C18H24O4-2H]+;303.186:[C19H25O3+H]+H+;333.1603:[C19H27O5-2H]+ UHFFFAOYSA ISSYTMWXBGIZDF 168.52240161663636 83.0107_345.8;112.0495_468.8;123.0794_315.1;302.143_307.4;303.186_338.1;333.1603_315.1 6 14 1203 1203_CNP0248133 0.8043840830475577 0.4193569062693168 InChI=1S/C21H34N6O3/c1-15(28)22-8-9-23-20(29)18-13-26-10-5-16(18)11-17(26)12-27-14-19(24-25-27)21(30)6-3-2-4-7-21/h14,16-18,30H,2-13H2,1H3,(H,22,28)(H,23,29) 1101.0;1326.0;896.0;808.0;1044.0 2 112.0495:c1([c]nnn1)[C]([C])[O];123.0794:[C]1[C][C][C]C([C]1)([c][c])[O];302.143:[C]([C]N=[C][O])N=C([C]1[C]N2[C][C][C]1[C][C]2[C]n3[c][c]nn3)[O];303.186:[C]([C]N=[C][C])N=C([C]1[C]N2[C][C][C]1[C][C]2[C]n3[c][c]nn3)[O];333.1603:[C]([C]N=[C][O])N=C([C]1[C]N2[C][C][C]1[C][C]2[C]n3[c]c([C][O])nn3)[O] 418.269238948 CNP0013393 C21H34N6O3 112.0495:[C4H4N3O+H]+H+;123.0794:[C8H12O-H]+;302.143:[C14H20N6O2-2H]+;303.186:[C15H21N6O+H]+H+;333.1603:[C15H21N6O3]+ UHFFFAOYSA XNWNYNLTXJJMHD 164.5286727088652 112.0495_468.8;123.0794_315.1;302.143_307.4;303.186_338.1;333.1603_315.1 5 14 1203 1203_CNP0013393 0.528374103688998 0.3977719864410985 InChI=1S/C25H38O5/c1-19(9-5-11-21(3)16-26)7-4-8-20(2)10-6-12-22(17-27)13-14-24-23(18-28)15-25(29)30-24/h7,10-11,13,15,24,26-28H,4-6,8-9,12,14,16-18H2,1-3H3 696.0;908.0;796.0;896.0;1308.0;896.0;796.0 2 83.0107:[C]1=[C]C(=O)O[C]1;112.0495:C1(=[C]C(=O)O[C]1[C])[C];123.0794:[C]([C][C]=C([C])[C][O])[C]=[C];149.0236:[C]([C]=[C])[C]1C(=[C]C(=O)O1)[C][O];171.0621:[C]([C]=[C][C][O])[C]([C][C][O])O[C]=O;302.143:[C]([C][C]C([C])=[C][C][C]C(=[C][C][C]1C(=[C]C(=O)O1)[C][O])[C][O])=[C];303.186:[C]([C][C]C([C])=[C][C][C][C]=[C][C][C]1C(=[C]C(=O)O1)[C][O])=C([C])[C] 418.271924316 CNP0241962 C25H38O5 83.0107:[C4H2O2]+H+;112.0495:[C6H5O2+2H]+H+;123.0794:[C8H12O-H]+;149.0236:[C8H7O3-2H]+;171.0621:[C8H10O4]+H+;302.143:[C18H24O4-2H]+;303.186:[C19H25O3+H]+H+ UHFFFAOYSA QYNVMFGBDSWBRM 156.06013873035647 83.0107_345.8;112.0495_468.8;123.0794_315.1;149.0236_584.0;171.0621_445.7;302.143_307.4;303.186_338.1 7 14 1203 1203_CNP0241962 0.6343711644244195 0.3977719864410985 InChI=1S/C25H38O5/c1-18(2)23(28)13-11-20(4)8-5-7-19(3)9-6-10-21(16-26)12-14-24-22(17-27)15-25(29)30-24/h8-9,12,15,23-24,26-28H,1,5-7,10-11,13-14,16-17H2,2-4H3 696.0;908.0;796.0;896.0;1308.0;896.0;796.0 2 83.0107:[C]1=[C]C(=O)O[C]1;112.0495:C1(=[C]C(=O)O[C]1[C])[C];123.0794:[C]([C]C([C])=[C])[C]([C]=[C])[O];149.0236:[C]([C]=[C])[C]1C(=[C]C(=O)O1)[C][O];171.0621:[C]([C]=[C][C][O])[C]([C][C][O])O[C]=O;302.143:[C]([C][C]=[C][C])[C]=[C][C][C]C(=[C][C][C]1C(=[C]C(=O)O1)[C][O])[C][O];303.186:[C]([C][C]=C([C])[C])C([C])=[C][C][C][C]=[C][C][C]1C(=[C]C(=O)O1)[C][O] 418.271924316 CNP0279079 C25H38O5 83.0107:[C4H2O2]+H+;112.0495:[C6H5O2+2H]+H+;123.0794:[C8H12O-H]+;149.0236:[C8H7O3-2H]+;171.0621:[C8H10O4]+H+;302.143:[C18H24O4-2H]+;303.186:[C19H25O3+H]+H+ UHFFFAOYSA XNMRMIQHFBZNQK 156.06013873035647 83.0107_345.8;112.0495_468.8;123.0794_315.1;149.0236_584.0;171.0621_445.7;302.143_307.4;303.186_338.1 7 14 1203 1203_CNP0279079 0.6662281070495449 0.3757727220281199 InChI=1S/C25H38O5/c1-15(6-9-21(28)23(2,3)29)17-10-11-24(4)12-19-22(20(27)13-25(19,5)30)16(14-26)7-8-18(17)24/h6-7,9,14-15,17-19,21-22,28-30H,8,10-13H2,1-5H3 1656.0;696.0;908.0;1244.0;1144.0;348.0 2 83.0107:[C]([C]=O)[C][C]=O;112.0495:C1([C]C([C])([C][C]1)[O])=O;123.0794:[C](=[C][C][C])[C]C([C])([C])[O];149.0236:C(=[C])([C]=O)[C]1[C][C]([C]C1=O)[O];227.2:[C](=[C][C]([C])[C][C][C][C]([C])[C])[C](C([C])([C])[O])[O];303.186:[C]1[C]=C([C]=O)[C]2[C]([C]C3([C])[C][C][C]([C][C])[C]13)C([C])([C]C2=O)[O] 418.2719243159999 CNP0086448 C25H38O5 83.0107:[C4H2O2]+H+;112.0495:[C6H8O2]+;123.0794:[C8H13O-2H]+;149.0236:[C8H7O3-2H]+;227.2:[C14H25O2+H]+H+;303.186:[C19H27O3]+ UHFFFAOYSA ULZUWKJCVZFDGB 147.42904259165533 83.0107_345.8;112.0495_468.8;123.0794_315.1;149.0236_584.0;227.2_522.6;303.186_338.1 6 14 1203 1203_CNP0086448 0.6446760930097828 0.3694554416462988 InChI=1S/C25H38O5/c1-15(2)12-20(26)30-19-8-9-22(4)18(23(19,5)21(27)28)7-10-24-13-16(3)17(14-24)6-11-25(22,24)29/h13,15,17-19,29H,6-12,14H2,1-5H3,(H,27,28) 1244.0;1144.0;1144.0;1044.0;708.0;1044.0 2 83.0107:[C][C][C]O[C]=O;112.0495:[C]([C])[C]C(=O)O[C][C];123.0794:[C]1[C][C]2[C][C]([C]=[C]2)[C]1[O];171.0621:[C]([C])[C]C(=O)O[C][C]([C])C(=O)[O];303.186:[C]1[C][C]C([C])([C]2[C][C]C34[C]=[C][C]([C][C]C3(C12[C])[O])[C]4)C(=O)[O];333.1603:[C]1[C][C](C([C])([C]2[C][C]C3([C]=C([C])[C][C]3)[C](C12[C])[O])C(=O)[O])O[C]=O 418.2719243159999 CNP0134655 C25H38O5 83.0107:[C4H5O2-2H]+;112.0495:[C6H9O2-H]+;123.0794:[C8H9O+H]+H+;171.0621:[C8H11O4]+;303.186:[C19H26O3]+H+;333.1603:[C19H25O5]+ UHFFFAOYSA AYDZRQYYCPUVMQ 144.95054816170244 83.0107_345.8;112.0495_468.8;123.0794_315.1;171.0621_445.7;303.186_338.1;333.1603_315.1 6 14 1203 1203_CNP0134655 0.7218765555673902 0.3610860788427021 InChI=1S/C25H38O5/c1-19(9-6-10-20(2)12-8-14-22(4)18-26)11-7-13-21(3)15-16-30-25(29)23(5)17-24(27)28/h10-11,14-15,17,26H,6-9,12-13,16,18H2,1-5H3,(H,27,28) 808.0;696.0;796.0;896.0;896.0;808.0 2 83.0107:C([C])(=[C])C(=O)[O];112.0495:[C]([C]=C([C])[C])O[C]=O;123.0794:[C]([C][C]=C([C])[C][O])[C]=[C];171.0621:[C]([C]=[C])OC(C([C])=[C]C(=O)[O])=O;302.143:[C]([C][C]=[C][C])[C]=[C][C][C]C([C])=[C][C]OC(C([C])=[C]C(=O)[O])=O;303.186:[C]([C][C]=[C][C])C([C])=[C][C][C]C([C])=[C][C]OC(C([C])=[C][C]=O)=O 418.271924316 CNP0203555 C25H38O5 83.0107:[C4H4O2-H]+;112.0495:[C6H8O2]+;123.0794:[C8H12O-H]+;171.0621:[C8H8O4+2H]+H+;302.143:[C18H24O4-2H]+;303.186:[C19H25O3+H]+H+ UHFFFAOYSA OYLSINCAGYDFBO 141.66694860030552 83.0107_345.8;112.0495_468.8;123.0794_315.1;171.0621_445.7;302.143_307.4;303.186_338.1 6 14 1203 1203_CNP0203555 0.5958508017835225 0.3585778153010974 InChI=1S/C23H35N3O4/c1-29-21-7-3-2-6-19(21)25-16-14-24(15-17-25)13-10-18-8-9-20(27)22(30-18)23(28)26-11-4-5-12-26/h2-3,6-7,18,20,22,27H,4-5,8-17H2,1H3/p+1 1213.0;896.0;710.0;1506.0;1784.0;1320.0 2 83.0107:[C]([C])([C][C]=O)[O];112.0495:[C]1[C][C]([C])O[C][C]1[O];123.0794:[c]1[c][c]c(c([c]1)O[C])[N];302.143:[c]1[c][c]c(c([c]1)O[C])N2[C][C][N+]([C][C][C]O[C]C([N])=O)[C][C]2;303.186:[C]1[C][C]N([C]1)C([C]2[C][C][C][C]([C][C][N+]3[C][C]N([C][C]3)[c])O2)=O;333.1603:[c]1[c][c]c(c([c]1)O[C])[N][C][C][N+][C][C][C]2[C][C][C]([C](C([N])=O)O2)[O] 418.27003305209 CNP0045210 C23H36N3O4+ 83.0107:[C4H5O2-2H]+;112.0495:[C6H10O2-2H]+;123.0794:[C7H7NO+H]+H+;302.143:[C16H22N3O3-2H]+;303.186:[C17H27N3O2-2H]+;333.1603:[C17H24N3O4-H]+ UHFFFAOYSA OOKNVPSSDDFXNG 140.68286734366052 83.0107_345.8;112.0495_468.8;123.0794_315.1;302.143_307.4;303.186_338.1;333.1603_315.1 6 14 1203 1203_CNP0045210 0.516699791746311 0.3575191070079974 InChI=1S/C25H38O5/c1-17(10-7-11-20(24(29)30)16-23(27)28)8-6-9-18(2)12-13-21-19(3)22(26)14-15-25(21,4)5/h9-10,16,19,21H,6-8,11-15H2,1-5H3,(H,27,28)(H,29,30) 696.0;1060.0;796.0;896.0;1044.0;1044.0 2 83.0107:C([C])(=[C])C(=O)[O];112.0495:[C][C][C]C(=[C])C(=O)[O];123.0794:[C]1[C]C([C][C]C1([C])[C])=O;171.0621:[C]([C][C]C(=[C]C(=O)[O])C(=O)[O])=[C];303.186:[C]([C][C]=C([C])[C][C][C][C]([C])[C]=O)C([C])=[C][C][C]C(=[C])C(=O)[O];333.1603:[C]([C][C]=C([C])[C][C][C][C]([C])[C]=O)[C]=[C][C][C]C(=[C]C(=O)[O])C(=O)[O] 418.271924316 CNP0430660 C25H38O5 83.0107:[C4H3O2]+;112.0495:[C6H6O2+H]+H+;123.0794:[C8H12O-H]+;171.0621:[C8H8O4+2H]+H+;303.186:[C19H26O3]+H+;333.1603:[C19H25O5]+ UHFFFAOYSA KDHQVPXRPYDYFP 140.26749831635817 83.0107_345.8;112.0495_468.8;123.0794_315.1;171.0621_445.7;303.186_338.1;333.1603_315.1 6 14 1203 1203_CNP0430660 0.6301672572336867 0.3472861734027569 InChI=1S/C23H35N3O4/c1-3-16-14-25(15-19-4-5-20(30-2)13-21(19)27)9-6-18(16)12-22(28)26-10-7-17(8-11-26)23(24)29/h4-5,13,16-18,27H,3,6-12,14-15H2,1-2H3,(H2,24,29)/p+1 1584.0;1224.0;896.0;1201.0;1672.0 2 83.0107:c([c])([c][c][O])[O];112.0495:[c]([c])c([c][c][O])O[C];123.0794:[C]1[C][C][C][C]N1C([C])=O;301.1403:[c]1[c]c([C]N2[C][C][C]([C]C([N][C])=O)[C]([C])[C]2)c([c]c1O[C])[O];303.186:[c][c][c][C]N1[C][C][C]([C]C(N2[C][C][C]([C][C]2)C(=[N+])[O])=O)[C][C]1 418.27003305209 CNP0212365 C23H36N3O4+ 83.0107:[C4H3O2]+;112.0495:[C6H7O2]+H+;123.0794:[C7H11NO-2H]+;301.1403:[C17H23N2O3-2H]+;303.186:[C17H26N3O2-H]+ UHFFFAOYSA PWCIRXZHBPFAAL 136.25275345626775 83.0107_345.8;112.0495_468.8;123.0794_315.1;301.1403_999.0;303.186_338.1 5 14 1203 1203_CNP0212365 0.5093578267407745 0.346009530250715 InChI=1S/C25H38O5/c1-13(2)9-19(27)29-17-12-18(30-20(28)10-14(3)4)25(8)21-15(5)11-16(26)22(25)23(21)24(17,6)7/h11,13-14,17-18,21-23H,9-10,12H2,1-8H3 1244.0;1144.0;1756.0;708.0;696.0 2 83.0107:[C]([C])OC([C])=O;112.0495:[C]([C])[C]C(=O)O[C][C];123.0794:[C]([C])[C]1[C][C]([C]=O)[C]1[C];303.186:[C]([C])[C]C(=O)O[C]1[C][C]C2([C])[C]3C([C])=[C]C([C]2[C]3C1([C])[C])=O;333.1603:C1([C])=[C]C([C]2[C]3[C]1C2([C])[C]([C][C](C3([C])[C])OC([C])=O)OC([C])=O)=O 418.271924316 CNP0192813 C25H38O5 83.0107:[C4H5O2-2H]+;112.0495:[C6H9O2-H]+;123.0794:[C8H9O+H]+H+;303.186:[C19H26O3]+H+;333.1603:[C19H24O5]+H+ UHFFFAOYSA ZWWVWQYWISYRIM 135.7518808101084 83.0107_345.8;112.0495_468.8;123.0794_315.1;303.186_338.1;333.1603_315.1 5 14 1203 1203_CNP0192813 0.7674768742055997 0.3343077547293246 InChI=1S/C25H38O5/c1-23(2)9-5-10-25(4)18(23)8-11-24(3)16-13-17(15-12-20(26)30-22(15)28)29-21(27)14(16)6-7-19(24)25/h12,14,16-19,21-22,27-28H,5-11,13H2,1-4H3 808.0;1144.0;796.0;796.0 2 83.0107:[C]1=[C]C(=O)O[C]1;112.0495:[C]1([C])[C][C][C]O[C]1[O];293.1337:[C]1[C][C]2[C]([C][C](C3=[C]C(=O)O[C]3[O])O[C]2[O])C([C])([C][C])[C]1;333.1603:[C]1[C][C]2[C]([C][C](C3=[C]C(=O)O[C]3[O])O[C]2[O])C4([C])[C][C][C][C]([C])[C]14 418.271924316 CNP0114907 C25H38O5 83.0107:[C4HO2+H]+H+;112.0495:[C6H9O2-H]+;293.1337:[C16H22O5-H]+;333.1603:[C19H26O5-H]+ UHFFFAOYSA KBXIJAUSPXZGMP 131.16085687300642 83.0107_345.8;112.0495_468.8;293.1337_476.4;333.1603_315.1 4 14 1203 1203_CNP0114907 0.6798104129073803 0.3177330116471213 InChI=1S/C25H38O5/c1-15(2)13-19(26)30-20-16(3)17-7-12-25(29)23(5)10-6-9-22(4,21(27)28)18(23)8-11-24(20,25)14-17/h15,17-18,20,29H,3,6-14H2,1-2,4-5H3,(H,27,28) 1044.0;1492.0;1539.0;708.0;1044.0 2 83.0107:[C](=[C])[C]O[C]=O;112.0495:[C]([C])C([C])([C])C(=O)[O];123.0794:[C]([C])([C])[C][C]O[C][C]=[C];303.186:[C]1[C][C]C2([C])[C]([C][C]C34[C][C]([C][C]C23[O])C(=[C])[C]4)[C]1C(=O)[O];333.1603:[C]1[C][C]([C]([C])C(=O)[O])[C]([C])C2([C][C][C]3[C]C12[C](C3=[C])OC([C])=O)[O] 418.271924316 CNP0272160 C25H38O5 83.0107:[C4H3O2]+;112.0495:[C6H9O2-H]+;123.0794:[C8H12O-H]+;303.186:[C19H26O3]+H+;333.1603:[C19H25O5]+ UHFFFAOYSA UTHOMKGHTWOWNR 124.657993943991 83.0107_345.8;112.0495_468.8;123.0794_315.1;303.186_338.1;333.1603_315.1 5 14 1203 1203_CNP0272160 0.7090792929533093 0.3157725627059462 InChI=1S/C25H38O5/c1-7-17(3)23(29)30-21-12-13-24(5)19(10-8-16(2)14-22(27)28)18(4)9-11-20(24)25(21,6)15-26/h7,14,19-21,26H,4,8-13,15H2,1-3,5-6H3,(H,27,28) 796.0;448.0;1539.0;796.0;1244.0 2 83.0107:[C]([C])=[C]C(=O)[O];112.0495:[C][C]C([C])=[C]C(=O)[O];123.0794:[C]([C])=C([C])[C]O[C][C][C];303.186:[C]1[C]C(=[C])[C]([C])C2([C])[C][C][C](C([C])([C][O])[C]12)OC(C([C])=[C])=O;333.1603:[C]([C]C([C])=[C]C(=O)[O])[C]([C]=[C])C1([C])[C][C][C](C([C])([C][O])[C]1)O[C]=O 418.271924316 CNP0420226 C25H38O5 83.0107:[C4H4O2-H]+;112.0495:[C6H9O2-H]+;123.0794:[C8H12O-H]+;303.186:[C19H28O3-H]+;333.1603:[C19H27O5-2H]+ UHFFFAOYSA RFGKNIQKUIOMJZ 123.88883989553494 83.0107_345.8;112.0495_468.8;123.0794_315.1;303.186_338.1;333.1603_315.1 5 14 1203 1203_CNP0420226 0.7427022914312188 0.3120395896968942 InChI=1S/C25H38O5/c1-15(2)10-20(27)30-17-12-23(5)18(22(3,4)21(17)28)8-9-24-11-16(6-7-19(23)24)25(29,13-24)14-26/h10,16-19,26,29H,6-9,11-14H2,1-5H3 808.0;696.0;1044.0;808.0;1244.0 2 83.0107:[C]([C])=[C]C(=O)[O];112.0495:C([C])([C])=[C]C(=O)O[C];123.0794:[C]1[C][C]2[C][C]([C][C]2[O])[C]1;303.186:[C]1[C][C]2[C]C3([C][C][C]4[C]([C])C([C][C]C4([C])[C]13)=O)[C]C2([C][O])[O];333.1603:[C]1[C][C]2C([C])([C])C([C]([C]C2([C])[C]C13[C][C]C([C]3)([C][O])[O])O[C]=O)=O 418.2719243159999 CNP0332217 C25H38O5 83.0107:[C4H4O2-H]+;112.0495:[C6H8O2]+;123.0794:[C8H10O]+H+;303.186:[C19H28O3-H]+;333.1603:[C19H27O5-2H]+ UHFFFAOYSA PFDDHGHYPYBSLT 122.42426142966151 83.0107_345.8;112.0495_468.8;123.0794_315.1;303.186_338.1;333.1603_315.1 5 14 1203 1203_CNP0332217 0.617495588735124 0.3042592869261086 InChI=1S/C25H38O5/c1-7-23(28)30-22-13-18-12-20(27)14(2)8-9-21(29-17(5)26)16(4)19-10-11-25(22,6)24(19)15(18)3/h8,16,18-22,24,27H,3,7,9-13H2,1-2,4-6H3 1244.0;1044.0;1256.0;796.0;1244.0 2 83.0107:[C]([C])OC([C])=O;112.0495:[C]([C]=[C])[C]OC([C])=O;123.0794:[C]([C]=C([C])[C][O])[C][C][C];303.186:[C]([C])C(=O)O[C]1[C][C]([C][C](C([C])=[C])[O])C(=[C])[C]2[C][C][C]C12[C];333.1603:[C]1[C][C]([C]([C])[C]OC([C])=O)[C]2C(=[C])[C]([C][C][O])[C][C](C12[C])O[C]=O 418.2719243159999 CNP0180453 C25H38O5 83.0107:[C4H5O2-2H]+;112.0495:[C6H7O2]+H+;123.0794:[C8H13O-2H]+;303.186:[C19H28O3-H]+;333.1603:[C19H27O5-2H]+ UHFFFAOYSA XTMOFLWTKKKLJA 119.37177113079336 83.0107_345.8;112.0495_468.8;123.0794_315.1;303.186_338.1;333.1603_315.1 5 14 1203 1203_CNP0180453 0.721327262545814 0.2809793639159802 InChI=1S/C25H38O5/c1-16(7-9-19-17(2)13-21(28)30-19)8-10-20-24(4)12-6-11-23(3,15-26)22(24)18(27)14-25(20,5)29/h7,13,15,18-20,22,27,29H,6,8-12,14H2,1-5H3 696.0;348.0;1044.0;896.0;1056.0 2 83.0107:[C]1=[C]C(=O)O[C]1;112.0495:C1([C])=[C]C(=O)O[C]1[C];123.0794:[C]1[C][C][C]([C])[C][C]1[C]=O;227.2:[C]1[C][C]C2([C])[C]([C])C([C])([C][C]([C]2[C]1[C])[O])[O];303.186:[C]([C]=C([C])[C][C][C]1[C]([C])[C][C][C]C1([C])[O])[C]2C([C])=[C]C(=O)O2 418.2719243159999 CNP0143336 C25H38O5 83.0107:[C4H2O2]+H+;112.0495:[C6H7O2]+H+;123.0794:[C8H11O]+;227.2:[C14H24O2+2H]+H+;303.186:[C19H26O3]+H+ UHFFFAOYSA BILUXNZIXILZTL 110.23822694358688 83.0107_345.8;112.0495_468.8;123.0794_315.1;227.2_522.6;303.186_338.1 5 14 1203 1203_CNP0143336 0.6996438342724636 0.2261160181381433 InChI=1S/C25H38O5/c1-14(26)19-6-7-20-18-13-23(30-16(3)28)22-12-17(29-15(2)27)8-10-25(22,5)21(18)9-11-24(19,20)4/h17-23H,6-13H2,1-5H3 1244.0;1392.0;796.0;1392.0;796.0 2 83.0107:[C][C][C]O[C]=O;112.0495:C([C])(=O)O[C][C][C][C];123.0794:[C]1[C][C](C([C])=O)[C]([C])[C]1;171.0621:C([C])(=O)O[C][C][C][C]OC([C])=O;303.186:[C]1[C][C](C([C])=O)C2([C])[C][C][C]3[C]([C][C]([C][C]3[C])OC([C])=O)[C]12 418.2719243159999 CNP0237190 C25H38O5 83.0107:[C4H5O2-2H]+;112.0495:[C6H8O2]+;123.0794:[C8H12O-H]+;171.0621:[C8H11O4]+;303.186:[C19H28O3-H]+ UHFFFAOYSA AGNUMQPIOAPNHN 88.71337943005142 83.0107_345.8;112.0495_468.8;123.0794_315.1;171.0621_445.7;303.186_338.1 5 14 1203 1203_CNP0237190 0.5472717167259348 0.2246030264189727 InChI=1S/C25H38O5/c1-6-18-21(28)12-20-17-8-7-16-11-22(29-14(2)26)23(30-15(3)27)13-25(16,5)19(17)9-10-24(18,20)4/h16-20,22-23H,6-13H2,1-5H3 1256.0;1156.0;796.0;796.0;1044.0 2 83.0107:C([C])(=O)O[C][C];112.0495:C([C])(=O)O[C]([C])[C][C];123.0794:[C]([C])[C]1C([C][C][C]1[C])=O;171.0621:C([C])(=O)O[C]([C])[C]([C])OC([C])=O;303.186:[C]1[C][C]([C][C]OC([C])=O)[C]([C])[C]2[C][C]C3([C])[C]C([C][C]3[C]12)=O 418.2719243159999 CNP0080785 C25H38O5 83.0107:[C4H5O2-2H]+;112.0495:[C6H9O2-H]+;123.0794:[C8H12O-H]+;171.0621:[C8H12O4-H]+;303.186:[C19H27O3]+ UHFFFAOYSA MLTYJMYPDLQLJF 88.1197788105 83.0107_345.8;112.0495_468.8;123.0794_315.1;171.0621_445.7;303.186_338.1 5 14 1203 1203_CNP0080785 0.5141036153474179 0.2231490428048737 InChI=1S/C25H38O5/c1-22-12-8-17-24(3)11-5-10-23(2,15-29-19(27)7-6-18(26)28-4)16(24)9-13-25(17,14-22)21-20(22)30-21/h16-17,20-21H,5-15H2,1-4H3 820.0;1144.0;1144.0;796.0;1044.0 2 83.0107:[C]([C][C]=O)[C]=O;112.0495:C([C])(=O)O[C][C]([C])[C];123.0794:[C]1[C][C][C]2[C][C]1[C]3[C]2O3;171.0621:[C]([C]C(=O)O[C])C(=O)O[C][C][C];303.186:[C]1[C][C]2[C]([C])[C]([C][C]C32[C]C1([C])[C]4[C]3O4)[C]([C])[C]OC([C])=O 418.271924316 CNP0193114 C25H38O5 83.0107:[C4H4O2-H]+;112.0495:[C6H9O2-H]+;123.0794:[C8H9O+H]+H+;171.0621:[C8H12O4-H]+;303.186:[C19H27O3]+ UHFFFAOYSA VIVYKRVHKWPIER 87.54932917537577 83.0107_345.8;112.0495_468.8;123.0794_315.1;171.0621_445.7;303.186_338.1 5 14 1203 1203_CNP0193114 0.5213948043222527 0.2028263758019859 InChI=1S/C25H38O5/c1-16(7-9-18-17(2)15-21(26)30-18)8-10-20-23(3)12-6-13-24(4,22(27)28)19(23)11-14-25(20,5)29/h7,15,18-20,29H,6,8-14H2,1-5H3,(H,27,28) 696.0;348.0;1056.0;796.0 2 83.0107:[C]1=[C]C(=O)O[C]1;112.0495:C1([C])=[C]C(=O)O[C]1[C];123.0794:[C]([C]=[C][C])[C](C([C])=[C])[O];303.186:[C]([C]=C([C])[C][C][C]1[C]([C])[C][C][C]C1([C])[O])[C]2C([C])=[C]C(=O)O2 418.2719243159999 CNP0162706 C25H38O5 83.0107:[C4H2O2]+H+;112.0495:[C6H7O2]+H+;123.0794:[C8H11O]+;303.186:[C19H28O3-H]+ UHFFFAOYSA IYKWRWFFFLJWCZ 79.57602200455734 83.0107_345.8;112.0495_468.8;123.0794_315.1;303.186_338.1 4 14 1203 1203_CNP0162706 0.6532047247518056 0.1840597601044072 InChI=1S/C25H38O5/c1-14(26)20-8-9-21-19-7-6-17-12-18(29-15(2)27)10-11-24(17,4)22(19)13-23(25(20,21)5)30-16(3)28/h17-23H,6-13H2,1-5H3 1244.0;1492.0;796.0;796.0 2 83.0107:[C][C][C]O[C]=O;112.0495:C([C])(=O)O[C][C][C][C];123.0794:[C]1[C][C](C([C])=O)[C]([C])[C]1;303.186:[C]1[C][C][C]([C])[C]2[C][C](C3([C])[C]([C][C][C]3[C]12)C([C])=O)OC([C])=O 418.2719243159999 CNP0034653 C25H38O5 83.0107:[C4H5O2-2H]+;112.0495:[C6H9O2-H]+;123.0794:[C8H12O-H]+;303.186:[C19H28O3-H]+ UHFFFAOYSA VYZPGMGWYUEREY 72.21320926485953 83.0107_345.8;112.0495_468.8;123.0794_315.1;303.186_338.1 4 14 1203 1203_CNP0034653 0.5155249492249397 0.1837139987456883 InChI=1S/C25H38O5/c1-14(29-15(2)26)20-8-9-21-19-7-6-17-12-18(30-16(3)27)10-11-24(17,4)23(19)22(28)13-25(20,21)5/h14,17-21,23H,6-13H2,1-5H3 1244.0;1144.0;1044.0;796.0 2 83.0107:C([C])(=O)O[C][C];112.0495:[C][C][C][C]OC([C])=O;123.0794:[C]1[C][C]C([C])([C][C]=O)[C]1;303.186:[C]1[C][C]2[C][C]([C][C]C2([C])[C]3[C]1[C]([C])[C]([C])[C]C3=O)OC([C])=O 418.2719243159999 CNP0323856 C25H38O5 83.0107:[C4H5O2-2H]+;112.0495:[C6H9O2-H]+;123.0794:[C8H11O]+;303.186:[C19H28O3-H]+ UHFFFAOYSA YFQHKGUJGTVODY 72.07755475059359 83.0107_345.8;112.0495_468.8;123.0794_315.1;303.186_338.1 4 14 1203 1203_CNP0323856 0.5055110165936165 0.1837139987456883 InChI=1S/C25H38O5/c1-22-8-9-25(29-12-13-30-25)14-16(22)4-5-17-18-6-7-20(24(3)27-10-11-28-24)23(18,2)15-19(26)21(17)22/h16-18,20-21H,4-15H2,1-3H3 1244.0;1144.0;1044.0;796.0 2 83.0107:[C]1[C]O[C]([C])O1;112.0495:[C]([C])[C][C]1O[C][C]O1;123.0794:[C]1[C][C]C([C])([C][C]=O)[C]1;303.186:[C]1[C][C]2[C]C3([C][C]C2([C])[C]4[C]1[C]([C])[C]([C])[C]C4=O)O[C][C]O3 418.2719243159999 CNP0371685 C25H38O5 83.0107:[C4H5O2-2H]+;112.0495:[C6H9O2-H]+;123.0794:[C8H11O]+;303.186:[C19H28O3-H]+ UHFFFAOYSA NHASKLPMEFJEDE 72.07755475059359 83.0107_345.8;112.0495_468.8;123.0794_315.1;303.186_338.1 4 14 1203 1203_CNP0371685 0.47233199433895856 0.1817080219325158 InChI=1S/C25H38O5/c1-14(26)23-22(30-16(3)28)13-21-19-7-6-17-12-18(29-15(2)27)8-10-24(17,4)20(19)9-11-25(21,23)5/h17-23H,6-13H2,1-5H3 1244.0;1392.0;1056.0;796.0 2 83.0107:[C][C][C]O[C]=O;112.0495:C([C])(=O)O[C][C][C][C];123.0794:C([C])([C]1[C][C][C][C]1[C])=O;303.186:[C]1[C][C][C]([C])[C]2[C][C]C3([C])[C]([C][C]([C]3C([C])=O)OC([C])=O)[C]12 418.2719243159999 CNP0378724 C25H38O5 83.0107:[C4H5O2-2H]+;112.0495:[C6H8O2]+;123.0794:[C8H11O]+;303.186:[C19H28O3-H]+ UHFFFAOYSA ZMYMXBYZBJUFDF 71.29053849398264 83.0107_345.8;112.0495_468.8;123.0794_315.1;303.186_338.1 4 14 1203 1203_CNP0378724 0.502630808549444 0.1815175566859862 InChI=1S/C25H38O5/c1-15(26)29-14-23(28)22-8-7-20-19-6-5-17-13-18(30-16(2)27)9-11-24(17,3)21(19)10-12-25(20,22)4/h17-22H,5-14H2,1-4H3 1244.0;1439.0;1044.0;796.0 2 83.0107:[C][C][C]O[C]=O;112.0495:[C]([C])O[C]C([C][C])=O;123.0794:[C]1[C][C]C([C])([C])[C]1[C]=O;303.186:[C]1[C][C][C]([C])[C]2[C][C]C3([C])[C]([C][C][C]3C([C]OC([C])=O)=O)[C]12 418.271924316 CNP0370578 C25H38O5 83.0107:[C4H5O2-2H]+;112.0495:[C6H8O2]+;123.0794:[C8H11O]+;303.186:[C19H28O3-H]+ UHFFFAOYSA AELZDZIWKOZSSW 71.21581218391071 83.0107_345.8;112.0495_468.8;123.0794_315.1;303.186_338.1 4 14 1203 1203_CNP0370578 0.4977005140768934 0.1814045699584251 InChI=1S/C25H38O5/c1-15(26)29-18-10-12-23(3)17(14-18)6-7-19-20(23)11-13-24(4)21(19)8-9-22(28)25(24,5)30-16(2)27/h17-21H,6-14H2,1-5H3 1244.0;1439.0;1056.0;796.0 2 83.0107:[C][C][C]O[C]=O;112.0495:[C]([C])O[C]([C])C([C])=O;123.0794:[C]1[C][C][C]([C])[C]([C])C1=O;303.186:[C]1[C][C][C]([C])[C]2[C][C]C3([C])[C]([C][C]C(C3([C])OC([C])=O)=O)[C]12 418.2719243159999 CNP0141429 C25H38O5 83.0107:[C4H5O2-2H]+;112.0495:[C6H8O2]+;123.0794:[C8H11O]+;303.186:[C19H28O3-H]+ UHFFFAOYSA VQRXERHIFBGNDD 71.17148346047387 83.0107_345.8;112.0495_468.8;123.0794_315.1;303.186_338.1 4 14 1203 1203_CNP0141429 0.4934316399855613 0.1814045699584251 InChI=1S/C25H38O5/c1-15(26)25(30-17(3)28)13-10-22-20-7-6-18-14-19(29-16(2)27)8-11-23(18,4)21(20)9-12-24(22,25)5/h18-22H,6-14H2,1-5H3 1244.0;1439.0;1056.0;796.0 2 83.0107:[C][C][C]O[C]=O;112.0495:[C]([C])[C]([C])OC([C])=O;123.0794:[C]1[C][C][C]([C])[C]1C([C])=O;303.186:[C]1[C][C][C]([C])[C]2[C][C]C3([C])[C]([C][C]C3(C([C])=O)OC([C])=O)[C]12 418.2719243159999 CNP0287529 C25H38O5 83.0107:[C4H5O2-2H]+;112.0495:[C6H8O2]+;123.0794:[C8H11O]+;303.186:[C19H28O3-H]+ UHFFFAOYSA TYLAMIKBOCFWSP 71.17148346047387 83.0107_345.8;112.0495_468.8;123.0794_315.1;303.186_338.1 4 14 1203 1203_CNP0287529 0.49710044928146996 0.1768413674332965 InChI=1S/C25H38O5/c1-8-16(3)23(29)30-22-19(26)14-25(7)18(11-9-15(2)13-21(27)28)17(4)10-12-20(25)24(22,5)6/h8,10,13,18-20,22,26H,9,11-12,14H2,1-7H3,(H,27,28) 796.0;448.0;796.0 2 83.0107:[C]([C])=[C]C(=O)[O];112.0495:[C][C]C([C])=[C]C(=O)[O];303.186:[C]1[C]=C([C])[C]([C])C2([C])[C][C]([C](C([C])([C])[C]12)OC(C([C])=[C])=O)[O] 418.271924316 CNP0250054 C25H38O5 83.0107:[C4H4O2-H]+;112.0495:[C6H9O2-H]+;303.186:[C19H28O3-H]+ UHFFFAOYSA SAXSBOCXDXLSTA 69.38117634131797 83.0107_345.8;112.0495_468.8;303.186_338.1 3 14 1203 1203_CNP0250054 0.6547178968349627 0.1749610823743695 InChI=1S/C25H38O5/c1-18(11-7-13-21-17-23(28)30-24(21)29)9-6-10-19(2)14-15-22(27)25(4,5)16-8-12-20(3)26/h10-11,17,24,29H,6-9,12-16H2,1-5H3 808.0;908.0;796.0;1056.0 2 83.0107:[C]1=[C]C(=O)O[C]1;112.0495:[C]([C])C1=[C]C(=O)O[C]1;123.0794:[C][C][C]=C([C])[C][C][C]=O;303.186:[C]([C][C]=C([C])[C][C]C([C]([C])[C])=O)C([C])=[C][C][C][C]=[C]C(=O)[O] 418.2719243159999 CNP0196063 C25H38O5 83.0107:[C4HO2+H]+H+;112.0495:[C6H5O2+2H]+H+;123.0794:[C8H12O-H]+;303.186:[C19H27O3]+ UHFFFAOYSA VJORARHIZPYLAR 68.64347344329798 83.0107_345.8;112.0495_468.8;123.0794_315.1;303.186_338.1 4 14 1203 1203_CNP0196063 0.6147229275502134 0.1664641042834611 InChI=1S/C25H38O5/c1-20(13-9-6-4-5-7-10-14-22-15-11-8-12-16-22)17-24(3)18-21(2)25(28,30-29-24)19-23(26)27/h8,10-12,14-16,20-21,28H,4-7,9,13,17-19H2,1-3H3,(H,26,27) 1068.0;708.0;1056.0 2 112.0495:[C]([C])([C])[C]([C][C]=O)[O];171.0621:[C]1([C])[C][C]([C])OOC1([C][C]=O)[O];227.2:[C]([C][C][C][C][C]([C])[C]C([C])([C][C][C])O[O])[C] 418.271924316 CNP0134289 C25H38O5 112.0495:[C6H8O2]+;171.0621:[C8H11O4]+;227.2:[C14H27O2]+ UHFFFAOYSA XKAQLEUZKCCIDB 65.30980585267612 112.0495_468.8;171.0621_445.7;227.2_522.6 3 14 1203 1203_CNP0134289 0.4356671459345804 0.1662572532273691 InChI=1S/C25H38O5/c1-15(26)25(30-17(3)28)13-12-23(4)18(14-25)6-7-19-20-8-9-22(29-16(2)27)24(20,5)11-10-21(19)23/h18-22H,6-14H2,1-5H3 1244.0;1144.0;1256.0;1044.0 2 83.0107:[C]([C])[C]O[C]=O;112.0495:[C]([C])[C]([C])OC([C])=O;123.0794:[C]1[C][C]C([C])([C][C])[C]1[O];303.186:[C]1[C][C]2[C]C([C][C]C2([C])[C]3[C][C][C]([C])[C][C]13)([C]=O)OC([C])=O 418.271924316 CNP0062147 C25H38O5 83.0107:[C4H5O2-2H]+;112.0495:[C6H9O2-H]+;123.0794:[C8H13O-2H]+;303.186:[C19H27O3]+ UHFFFAOYSA SBWDYFUYGAMEGM 65.22865080503425 83.0107_345.8;112.0495_468.8;123.0794_315.1;303.186_338.1 4 14 1203 1203_CNP0062147 0.48883257512013223 0.1556412859493236 InChI=1S/C25H38O5/c1-15(11-17(26)21-16(2)12-20(27)30-21)7-8-19-24(4)10-6-9-23(3)14-29-18(22(23)24)13-25(19,5)28/h11-12,17-19,21-22,26,28H,6-10,13-14H2,1-5H3 696.0;908.0;1056.0;1492.0 2 83.0107:[C]1=[C]C(=O)O[C]1;112.0495:C1([C])=[C]C(=O)O[C]1[C];123.0794:[C]([C])=[C][C]([C]C([C])=[C])[O];303.186:[C]([C]C([C])=[C][C]([C]1C([C])=[C]C(=O)O1)[O])[C][C]([C])[C][C][C][C][C] 418.271924316 CNP0287074 C25H38O5 83.0107:[C4H2O2]+H+;112.0495:[C6H5O2+2H]+H+;123.0794:[C8H11O]+;303.186:[C19H28O3-H]+ UHFFFAOYSA GAOMOYCMAISIED 61.063628172365696 83.0107_345.8;112.0495_468.8;123.0794_315.1;303.186_338.1 4 14 1203 1203_CNP0287074 0.6351947332995148 0.1443440923070021 InChI=1S/C25H38O5/c1-19-24(26)21(25(27)30-19)14-12-10-8-6-4-2-3-5-7-9-11-13-20-15-16-22-23(17-20)29-18-28-22/h15-17,19,21,24,26H,2-14,18H2,1H3 1056.0;708.0;1256.0;1056.0 2 83.0107:[C]([C])([C])O[C]=O;112.0495:[C]1([C])[C][C]([C])C(=O)O1;123.0794:[C]([C])[C][C][C][C][C][C]=O;227.2:[C]([C][C][C][C][C][C][C][C][C]([C]([C])[O])[O])[C][C] 418.2719243159999 CNP0167049 C25H38O5 83.0107:[C4H3O2]+;112.0495:[C6H7O2]+H+;123.0794:[C8H13O-2H]+;227.2:[C14H27O2]+ UHFFFAOYSA DLBNWYBWBRNHGU 56.63133613777951 83.0107_345.8;112.0495_468.8;123.0794_315.1;227.2_522.6 4 14 1203 1203_CNP0167049 0.48151624322452674 0.0176285461145823 InChI=1S/C26H34N4O/c1-28(2)23-9-7-20(8-10-23)26(31)27-16-24-15-21-12-13-29(24)17-22(21)18-30-14-11-19-5-3-4-6-25(19)30/h3-10,21-22,24H,11-18H2,1-2H3,(H,27,31) 1529.0 2 123.0794:[c]([c][c][C]=O)[c]N([C])[C] 418.273261708 CNP0069302 C26H34N4O 123.0794:[C7H8NO]+H+ UHFFFAOYSA OEENUJLMSOLJQE 6.916307447567291 123.0794_315.1 1 14 1203 1203_CNP0069302 0.33661643243544026 0.0169031235488201 InChI=1S/C26H34N4O/c31-26(21-7-3-1-4-8-21)27-18-25-17-22-11-12-30(25)20-23(22)19-28-13-15-29(16-14-28)24-9-5-2-6-10-24/h1-10,22-23,25H,11-20H2,(H,27,31) 1672.0 2 123.0794:[c]([c])c([c][c])C(=N[C])[O] 418.273261708 CNP0011202 C26H34N4O 123.0794:[C7H7NO+H]+H+ UHFFFAOYSA IYHOXNCOAQTCLD 6.631698299336716 123.0794_315.1 1 14 1203 1203_CNP0011202 0.33415828891418964 1.0 InChI=1S/C27H42O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)33-23-25(28)22-32-21-24(2)27(30)31/h13-20,25,28H,2-12,21-23H2,1H3,(H,30,31) 696.0;696.0;796.0;808.0;708.0;720.0;808.0;796.0;708.0;908.0;1191.0;896.0;448.0;1160.0;348.0 2 98.0336:[C](=[C])[C]O[C][C][O];111.0418:[C](=[C])[C]=[C]C(=O)O[C];112.0482:[C](=[C])[C]=[C]C(=O)O[C];113.0559:[C](=[C])[C]O[C][C]([C])[O];127.0364:C(=[C])([C]O[C][C])C(=O)[O];142.0603:C(=[C])([C]O[C][C][C])C(=O)[O];156.0742:[C](=[C])[C]=[C]C(=O)O[C][C]([C])[O];186.0853:[C](=[C])[C]=[C]C(=O)O[C][C]([C]O[C])[O];197.0793:[C](=[C])[C]=[C][C]=[C]C(=O)O[C][C]([C][O])[O];199.0951:[C](=[C])[C]=[C][C]=[C]C(=O)O[C][C]([C][O])[O];215.0896:[C](=[C])[C]O[C][C]([C]O[C]C(=[C])C(=O)[O])[O];301.14:[C]([C])[C][C]=[C][C]=[C][C]=[C][C]=[C]C(=O)O[C][C]([C]O[C][C]=[C])[O];337.1621:[C]([C])[C]=[C][C]=[C][C]=[C][C]=[C]C(=O)O[C][C]([C]O[C]C(=[C])C(=O)[O])[O];338.1663:[C]([C])[C][C]=[C][C]=[C][C]=[C][C]=[C]C(=O)O[C][C]([C]O[C][C]C(=O)[O])[O];377.1929:[C]([C])[C][C][C][C]=[C][C]=[C][C]=[C][C]=[C]C(=O)O[C][C]([C]O[C]C(=[C])C(=O)[O])[O] 462.298139064 CNP0156212 C27H42O6 98.0336:[C5H6O2]+;111.0418:[C6H6O2]+H+;112.0482:[C6H6O2+H]+H+;113.0559:[C6H10O2-H]+;127.0364:[C6H6O3]+H+;142.0603:[C7H10O3]+;156.0742:[C8H10O3+H]+H+;186.0853:[C9H12O4+H]+H+;197.0793:[C10H12O4]+H+;199.0951:[C10H12O4+2H]+H+;215.0896:[C10H13O5+H]+H+;301.14:[C18H23O4-2H]+;337.1621:[C18H23O6+H]+H+;338.1663:[C18H23O6+2H]+H+;377.1929:[C21H29O6]+ UHFFFAOYSA SYNJDZQPOAGZQA 382.8463327531358 98.0336_646.4;111.0418_499.5;112.0482_293.8;113.0559_146.9;127.0364_999.0;142.0603_440.7;156.0742_323.2;186.0853_293.8;197.0793_152.8;199.0951_323.2;215.0896_352.6;301.14_120.5;337.1621_323.2;338.1663_149.9;377.1929_587.6 15 18 1213 1213_CNP0156212 0.8078989156386367 0.8896297788469162 InChI=1S/C27H42O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)33-23-25(28)22-32-21-24(2)27(30)31/h7-8,10-11,13-14,16-17,25,28H,2-6,9,12,15,18-23H2,1H3,(H,30,31) 696.0;808.0;708.0;708.0;708.0;720.0;696.0;696.0;896.0;696.0;808.0;1172.0;712.0;612.0;712.0 2 98.0336:[C](=[C])[C]O[C][C][O];111.0418:[C](=[C])[C][C][C]C(=O)[O];112.0482:[C](=[C])[C][C][C]C(=O)[O];113.0559:[C](=[C])[C][C][C]C(=O)[O];127.0364:C(=[C])([C]O[C][C])C(=O)[O];142.0603:C(=[C])([C]O[C][C][C])C(=O)[O];156.0742:[C](=[C])[C][C][C]C(=O)O[C][C][O];186.0853:[C]([C])C(=O)O[C][C]([C]O[C][C]=[C])[O];197.0793:[C]([C])[C]C(=O)O[C][C]([C]O[C][C]=[C])[O];199.0951:[C]([C])[C]C(=O)O[C][C]([C]O[C][C]=[C])[O];215.0896:[C]([C])C(=O)O[C][C][C]O[C]C(=[C])C(=O)[O];243.1185:[C]([C])[C][C]C(=O)O[C][C][C]O[C]C(=[C])C(=O)[O];337.1621:[C]([C])[C]=[C][C][C]=[C][C][C][C]C(=O)O[C][C]([C]O[C]C(=[C])C(=O)[O])[O];338.1663:[C]([C])[C]=[C][C][C]=[C][C][C][C]C(=O)O[C][C]([C]O[C]C(=[C])C(=O)[O])[O];377.1929:[C]([C])[C]=[C][C][C]=[C][C][C]=[C][C][C][C]C(=O)O[C][C]([C]O[C]C(=[C])C(=O)[O])[O] 462.298139064 CNP0110948 C27H42O6 98.0336:[C5H6O2]+;111.0418:[C6H8O2-H]+;112.0482:[C6H8O2]+;113.0559:[C6H8O2]+H+;127.0364:[C6H6O3]+H+;142.0603:[C7H10O3]+;156.0742:[C8H12O3]+;186.0853:[C9H13O4]+H+;197.0793:[C10H15O4-2H]+;199.0951:[C10H15O4]+;215.0896:[C10H13O5+H]+H+;243.1185:[C12H16O5+2H]+H+;337.1621:[C18H26O6-H]+;338.1663:[C18H26O6]+;377.1929:[C21H30O6-H]+ UHFFFAOYSA FIJYMRQZNFLPII 340.5914983395251 98.0336_646.4;111.0418_499.5;112.0482_293.8;113.0559_146.9;127.0364_999.0;142.0603_440.7;156.0742_323.2;186.0853_293.8;197.0793_152.8;199.0951_323.2;215.0896_352.6;243.1185_129.3;337.1621_323.2;338.1663_149.9;377.1929_587.6 15 18 1213 1213_CNP0110948 0.8324585758855014 0.796246337957107 InChI=1S/C28H43ClO3/c1-16(2)17(3)9-10-18(4)20-11-12-21-19-14-23(29)28(32)13-7-8-24(31)27(28,6)25(19)22(30)15-26(20,21)5/h7-10,16-23,25,30,32H,11-15H2,1-6H3 696.0;1392.0;1144.0;1244.0;1392.0;1392.0;1439.0;1492.0;1392.0;1392.0;348.0;348.0 2 98.0336:[C](=[C][C][C][O])[C]=O;111.0418:[C]1=[C][C][C]([C]C1=O)[O];112.0482:[C]1=[C][C][C]([C]C1=O)[O];113.0559:[C]([C])([C][C]([C])[C]=O)[O];186.0853:[C]1([C][C]Cl)[C]([C])[C]([C])[C][C]([C]1)[O];197.0793:[C]1=[C][C]C2([C]([C][C][C]C2([C])[C]1)Cl)[O];199.0951:[C]([C])[C]1[C]([C][C]Cl)[C][C]([C][C]1[C])[O];215.0896:[C]=[C][C]C1([C]([C][C][C]([C][O])[C]1[C])Cl)[O];243.1185:[C]12[C][C]([C]([C]([C])[C]1[C]([C][C]([C])[C]2[C])[O])[O])Cl;337.1621:[C]1=[C][C]C2([C]([C][C]3[C]4[C][C][C]C4([C])[C][C]([C]3C2([C])C1=O)[O])Cl)[O];338.1663:[C]1=[C][C]C2([C]([C][C]3[C]4[C][C][C]C4([C])[C][C]([C]3C2([C])C1=O)[O])Cl)[O];377.1929:[C]1=[C][C]C2([C]([C][C]3[C]4[C][C][C]([C][C]=[C])C4([C])[C][C]([C]3C2([C])C1=O)[O])Cl)[O] 462.290072916 CNP0284987 C28H43ClO3 98.0336:[C5H5O2]+H+;111.0418:[C6H5O2+H]+H+;112.0482:[C6H5O2+2H]+H+;113.0559:[C6H8O2]+H+;186.0853:[C10H15ClO]+;197.0793:[C11H13ClO]+H+;199.0951:[C11H17ClO-H]+;215.0896:[C11H15ClO2]+H+;243.1185:[C13H19ClO2]+H+;337.1621:[C19H26ClO3]+;338.1663:[C19H26ClO3]+H+;377.1929:[C22H29ClO3]+H+ UHFFFAOYSA JHCXJIRLSJUGJL 304.8399904549924 98.0336_646.4;111.0418_499.5;112.0482_293.8;113.0559_146.9;186.0853_293.8;197.0793_152.8;199.0951_323.2;215.0896_352.6;243.1185_129.3;337.1621_323.2;338.1663_149.9;377.1929_587.6 12 18 1213 1213_CNP0284987 0.6672145463435613 0.7299224778626361 InChI=1S/C27H42O6/c1-9-16(3)11-12-26(6)18(5)13-22(30-7)27-20(24(31-8)33-25(27)29)14-19(15-21(26)27)32-23(28)17(4)10-2/h9,14,17-19,21-22,24-25,29H,1,3,10-13,15H2,2,4-8H3 1144.0;1244.0;1144.0;796.0;1392.0;1492.0;1492.0;1044.0;1492.0;1392.0;1156.0;796.0;696.0;796.0 2 98.0336:[C]([C])([C])C(=O)O[C];111.0418:[C]([C])([C])C(=O)O[C][C];112.0482:[C]([C])([C])C(=O)O[C][C];113.0559:[C]([C])[C]([C])C(=O)O[C];127.0364:C1(=[C])[C](O[C])O[C]([C]1)[O];142.0603:C1(=[C])[C](O[C])O[C]([C]1[C])[O];156.0742:C1(=[C])[C](O[C])O[C]([C]1[C][C])[O];186.0853:C1(=[C])[C](O[C])O[C]([C]1[C]([C])O[C])[O];197.0793:C1(=[C])[C](O[C])O[C](C1([C][C])[C]O[C])[O];199.0951:C1(=[C])[C](O[C])O[C](C1([C][C])[C]O[C])[O];243.1185:[C]1([C]=C2[C](O[C])O[C](C2([C][C]1)[C]([C])O[C])[O])[O];337.1621:[C]1([C])[C][C](C23C(=[C][C]([C][C]2C1([C])[C])O[C]=O)[C](O[C])O[C]3[O])O[C];338.1663:[C]1([C])[C][C](C23C(=[C][C]([C][C]2C1([C])[C])O[C]=O)[C](O[C])O[C]3[O])O[C];377.1929:[C]([C][C]=[C])C1([C])[C]([C])[C][C](C23C(=[C][C]([C][C]12)O[C]=O)[C](O[C])O[C]3[O])O[C] 462.298139064 CNP0160538 C27H42O6 98.0336:[C5H7O2-H]+;111.0418:[C6H9O2-2H]+;112.0482:[C6H9O2-H]+;113.0559:[C6H10O2-H]+;127.0364:[C6H7O3]+;142.0603:[C7H8O3+H]+H+;156.0742:[C8H10O3+H]+H+;186.0853:[C9H13O4]+H+;197.0793:[C10H14O4-H]+;199.0951:[C10H14O4]+H+;243.1185:[C12H17O5+H]+H+;337.1621:[C18H26O6-H]+;338.1663:[C18H26O6]+;377.1929:[C21H30O6-H]+ UHFFFAOYSA MMFMSRQVRZJFCQ 279.4481438437922 98.0336_646.4;111.0418_499.5;112.0482_293.8;113.0559_146.9;127.0364_999.0;142.0603_440.7;156.0742_323.2;186.0853_293.8;197.0793_152.8;199.0951_323.2;243.1185_129.3;337.1621_323.2;338.1663_149.9;377.1929_587.6 14 18 1213 1213_CNP0160538 0.9054088127386168 0.7136662617830924 InChI=1S/C27H42O6/c1-17-10-13-26(6)22-9-8-12-25(4,5)21(22)11-14-27(26,7)23(17)24(30)32-16-20(33-19(3)29)15-31-18(2)28/h11,17,20,22-23H,8-10,12-16H2,1-7H3 920.0;1244.0;1144.0;1044.0;1291.0;1203.0;1044.0;1244.0;1044.0;1056.0;1439.0;1408.0;1308.0;796.0 2 98.0336:C([C])(=O)O[C]([C])[C];111.0418:[C]([C])([C])[C]C(=O)O[C];112.0482:[C]([C])([C])[C]C(=O)O[C];113.0559:[C]([C])([C])[C]C(=O)O[C];127.0364:[C]([C])O[C][C]OC([C])=O;142.0603:[C]([C])O[C][C]([C])OC([C])=O;186.0853:[C]([C])([C])[C]C(=O)O[C][C]OC([C])=O;197.0793:[C][C][C]([C])[C]C(=O)O[C][C]OC([C])=O;199.0951:[C][C][C]([C])[C]C(=O)O[C][C]OC([C])=O;215.0896:[C]([C])([C])[C]C(=O)O[C][C]([C][O])OC([C])=O;243.1185:[C]([C])([C])[C]C(=O)O[C][C]([C]O[C][C])OC([C])=O;337.1621:[C]1[C][C][C](C(=O)O[C][C]([C]OC([C])=O)OC([C])=O)C([C])([C][C])[C]1[C];338.1663:[C]1[C][C][C](C(=O)O[C][C]([C]OC([C])=O)OC([C])=O)C([C])([C][C])[C]1[C];377.1929:[C]1[C][C]([C])[C](C(=O)O[C][C]([C]OC([C])=O)OC([C])=O)C2([C])[C][C]=[C][C]C12[C] 462.298139064 CNP0271745 C27H42O6 98.0336:[C5H8O2-2H]+;111.0418:[C6H9O2-2H]+;112.0482:[C6H9O2-H]+;113.0559:[C6H9O2]+;127.0364:[C6H9O3-2H]+;142.0603:[C7H11O3-H]+;186.0853:[C9H13O4]+H+;197.0793:[C10H15O4-2H]+;199.0951:[C10H15O4]+;215.0896:[C10H15O5]+;243.1185:[C12H18O5]+H+;337.1621:[C18H26O6-H]+;338.1663:[C18H26O6]+;377.1929:[C21H30O6-H]+ UHFFFAOYSA MJBRTJPUYWTKEQ 273.22451113329635 98.0336_646.4;111.0418_499.5;112.0482_293.8;113.0559_146.9;127.0364_999.0;142.0603_440.7;186.0853_293.8;197.0793_152.8;199.0951_323.2;215.0896_352.6;243.1185_129.3;337.1621_323.2;338.1663_149.9;377.1929_587.6 14 18 1213 1213_CNP0271745 0.8369379712300714 0.7089882195401187 InChI=1S/C27H42O6/c1-17-14-21(33-18(2)28)24-25(3,20-8-6-5-7-9-20)12-11-22(29)26(24,4)27(17,31)13-10-19-15-23(30)32-16-19/h15,17,20-22,24,29,31H,5-14,16H2,1-4H3 348.0;348.0;348.0;448.0;1656.0;796.0;1144.0;1392.0;1492.0;1756.0;796.0;696.0;1044.0 2 98.0336:C1([C])=[C]C(=O)O[C]1;111.0418:[C][C]C1=[C]C(=O)O[C]1;112.0482:[C][C]C1=[C]C(=O)O[C]1;113.0559:[C][C]C1=[C]C(=O)O[C]1;127.0364:[C]([C][C][C]O[C]=O)[C][O];142.0603:[C]([C]C1=[C]C(=O)O[C]1)[C][O];156.0742:[C]([C])([C][C]OC([C])=O)[C]([C])[O];197.0793:[C]([C]C1=[C]C(=O)O[C]1)[C]([C]([C])[C][O])[O];199.0951:[C]([C]C1=[C]C(=O)O[C]1)[C]([C]([C])[C][O])[O];243.1185:[C]([C][C][C]O[C]=O)[C]([C]([C])[C][C]OC([C])=O)[O];337.1621:[C]([C]C1=[C]C(=O)O[C]1)C2([C]([C])[C][C]([C]C2([C])[C]([C])[O])OC([C])=O)[O];338.1663:[C]([C]C1=[C]C(=O)O[C]1)C2([C]([C])[C][C]([C]C2([C])[C]([C])[O])OC([C])=O)[O];377.1929:[C]1[C][C](C2([C])[C]([C]([C][C]C2([C][C]C3=[C]C(=O)O[C]3)[O])OC([C])=O)C1([C])[C])[O] 462.298139064 CNP0097964 C27H42O6 98.0336:[C5H5O2]+H+;111.0418:[C6H7O2]+;112.0482:[C6H7O2]+H+;113.0559:[C6H7O2+H]+H+;127.0364:[C6H7O3]+;142.0603:[C7H8O3+H]+H+;156.0742:[C8H13O3-H]+;197.0793:[C10H13O4]+;199.0951:[C10H13O4+H]+H+;243.1185:[C12H17O5+H]+H+;337.1621:[C18H26O6-H]+;338.1663:[C18H26O6]+;377.1929:[C21H29O6]+ UHFFFAOYSA XVCSZQDXRLEFQM 271.4335398161096 98.0336_646.4;111.0418_499.5;112.0482_293.8;113.0559_146.9;127.0364_999.0;142.0603_440.7;156.0742_323.2;197.0793_152.8;199.0951_323.2;243.1185_129.3;337.1621_323.2;338.1663_149.9;377.1929_587.6 13 18 1213 1213_CNP0097964 1.0 0.7088005239189522 InChI=1S/C27H42O6/c1-7-9-10-11-23(28)32-19(8-2)12-15-24(29)33-22-14-13-21-26(31)25(30)20(17(3)4)16-27(21,6)18(22)5/h10-12,15,18-22,25-26,30-31H,3,7-9,13-14,16H2,1-2,4-6H3 708.0;796.0;460.0;360.0;820.0;808.0;1056.0;1244.0;708.0;908.0;1244.0;1144.0;796.0 2 98.0336:[C]([C])[C]=[C]C(=O)[O];111.0418:[C]([C])[C]OC([C]=[C])=O;112.0482:[C]([C])[C][C]=[C]C(=O)[O];113.0559:[C]([C])[C][C]=[C]C(=O)[O];127.0364:[C]([C])[C]([C]=[C]C(=O)[O])[O];142.0603:[C]([C])[C]([C]=[C][C]=O)O[C]=O;156.0742:[C]([C])[C]([C]=[C]C(=O)O[C][C])[O];186.0853:[C]([C])[C]([C]=[C]C(=O)O[C][C])O[C]=O;197.0793:[C]([C])[C]([C]=[C]C(=O)[O])OC([C]=[C][C])=O;199.0951:[C]([C])[C]([C]=[C]C(=O)[O])OC([C]=[C][C])=O;337.1621:[C]([C])[C]([C]=[C]C(=O)O[C]1[C][C][C]([C]([C][O])[O])C([C])([C])[C]1[C])O[C]=O;338.1663:[C]([C])[C]([C]=[C]C(=O)O[C]1[C][C][C]([C]([C][O])[O])C([C])([C])[C]1[C])O[C]=O;377.1929:[C]1[C][C]2[C]([C]([C]([C]C2([C])[C]([C])[C]1OC([C]=[C][C]([C])O[C]=O)=O)C(=[C])[C])[O])[O] 462.298139064 CNP0271544 C27H42O6 98.0336:[C5H6O2]+;111.0418:[C6H8O2-H]+;112.0482:[C6H9O2-H]+;113.0559:[C6H9O2]+;127.0364:[C6H8O3-H]+;142.0603:[C7H8O3+H]+H+;156.0742:[C8H11O3]+H+;186.0853:[C9H11O4+2H]+H+;197.0793:[C10H12O4]+H+;199.0951:[C10H12O4+2H]+H+;337.1621:[C18H27O6-2H]+;338.1663:[C18H27O6-H]+;377.1929:[C21H30O6-H]+ UHFFFAOYSA XTHWIOVPLRZOBP 271.3616812358722 98.0336_646.4;111.0418_499.5;112.0482_293.8;113.0559_146.9;127.0364_999.0;142.0603_440.7;156.0742_323.2;186.0853_293.8;197.0793_152.8;199.0951_323.2;337.1621_323.2;338.1663_149.9;377.1929_587.6 13 18 1213 1213_CNP0271544 0.9785260245323931 0.7050515381296263 InChI=1S/C27H42O6/c1-16(2)14-22(31)33-23-18(4)20(11-10-17(3)15-21(29)30)27(8)13-9-12-26(6,7)25(27)24(23)32-19(5)28/h15-16,23-25H,9-14H2,1-8H3,(H,29,30) 448.0;796.0;1308.0;448.0;348.0;1420.0;1156.0;696.0;1408.0;1308.0;796.0;696.0 2 98.0336:C([C])([C])=[C]C(=O)[O];111.0418:[C]([C][C]=[C]C(=O)[O])[C];112.0482:[C][C]C([C])=[C]C(=O)[O];113.0559:[C][C]C([C])=[C]C(=O)[O];127.0364:[C]([C])[C]([C]OC([C])=O)[O];142.0603:[C]([C])([C])[C]C(=O)O[C][C][O];186.0853:[C]([C])([C])[C]C(=O)O[C][C]OC([C])=O;197.0793:[C]([C])[C]C(=O)O[C]([C][C])[C]OC([C])=O;199.0951:[C]([C])[C]C(=O)O[C]([C][C])[C]OC([C])=O;337.1621:[C]([C]C([C])=[C]C(=O)[O])[C]=C([C])[C]([C]OC([C])=O)OC([C][C]([C])[C])=O;338.1663:[C]([C]C([C])=[C]C(=O)[O])[C]=C([C])[C]([C]OC([C])=O)OC([C][C]([C])[C])=O;377.1929:[C]([C]C([C])=[C]C(=O)[O])C1=C([C])[C]([C]([C][C]1[C])OC([C])=O)OC([C][C]([C])[C])=O 462.298139064 CNP0328312 C27H42O6 98.0336:[C5H7O2-H]+;111.0418:[C6H6O2]+H+;112.0482:[C6H9O2-H]+;113.0559:[C6H9O2]+;127.0364:[C6H8O3-H]+;142.0603:[C7H11O3-H]+;186.0853:[C9H14O4]+;197.0793:[C10H14O4-H]+;199.0951:[C10H14O4]+H+;337.1621:[C18H26O6-H]+;338.1663:[C18H26O6]+;377.1929:[C21H30O6-H]+ UHFFFAOYSA SSGWMGNKOJKZGK 269.9263957748851 98.0336_646.4;111.0418_499.5;112.0482_293.8;113.0559_146.9;127.0364_999.0;142.0603_440.7;186.0853_293.8;197.0793_152.8;199.0951_323.2;337.1621_323.2;338.1663_149.9;377.1929_587.6 12 18 1213 1213_CNP0328312 0.9994823875320428 0.6885051401097377 InChI=1S/C27H42O6/c1-15(2)13-20(29)32-24-21-19(31-17(4)28)14-30-25(33-24)23(21)27(7)12-10-18-22(27)16(3)9-8-11-26(18,5)6/h15,18-19,21-25H,3,8-14H2,1-2,4-7H3 796.0;1156.0;1651.0;808.0;1056.0;1056.0;1056.0;1044.0;1056.0;1156.0;1044.0;1044.0 2 98.0336:[C]([C])[C]C(=O)O[C];112.0482:[C]([C])([C])[C][C]O[C][O];113.0559:[C]([C])([C])[C]C(=O)O[C];142.0603:C([C])(=O)O[C]1[C]O[C][C][C]1;186.0853:[C]([C])([C])[C]C(=O)O[C]1[C][C][C]([O])O1;197.0793:C([C])(=O)O[C]1[C]O[C]2[C]([C]1[C]O2)[C][C];199.0951:[C]([C])([C])[C]C(=O)O[C]1[C][C][C](O[C])O1;215.0896:[C]([C])([C])[C]C(=O)O[C]1[C][C]([C]O[C]O1)[O];243.1185:[C]([C])[C]([C])[C]1[C]2[C]([C]O[C]1O[C]2[O])OC([C])=O;337.1621:[C]1[C][C][C]C1([C])[C]2[C]3[C]([C]O[C]2O[C]3OC([C][C][C])=O)OC([C])=O;338.1663:[C]1[C][C][C]C1([C])[C]2[C]3[C]([C]O[C]2O[C]3OC([C][C][C])=O)OC([C])=O;377.1929:[C]1[C][C][C]([C]=[C])C1([C])[C]2[C]3[C]([C]O[C]2O[C]3OC([C][C]([C])[C])=O)OC([C])=O 462.298139064 CNP0022075 C27H42O6 98.0336:[C5H7O2-H]+;112.0482:[C6H10O2-2H]+;113.0559:[C6H10O2-H]+;142.0603:[C7H9O3]+H+;186.0853:[C9H13O4]+H+;197.0793:[C10H13O4]+;199.0951:[C10H15O4]+;215.0896:[C10H15O5]+;243.1185:[C12H17O5+H]+H+;337.1621:[C18H25O6]+;338.1663:[C18H25O6]+H+;377.1929:[C21H30O6-H]+ UHFFFAOYSA KDMPAMIHAXEPPK 263.59166797269705 98.0336_646.4;112.0482_293.8;113.0559_146.9;142.0603_440.7;186.0853_293.8;197.0793_152.8;199.0951_323.2;215.0896_352.6;243.1185_129.3;337.1621_323.2;338.1663_149.9;377.1929_587.6 12 18 1213 1213_CNP0022075 0.6316034477396542 0.6745479870969849 InChI=1S/C27H42O6/c1-7-31-24(29)15-25(30)32-16-26(5)11-8-12-27(6)21-10-9-19(17(2)3)13-20(21)22(14-23(26)27)33-18(4)28/h13,17,19,21-23H,7-12,14-16H2,1-6H3 1144.0;1244.0;1144.0;1044.0;1056.0;1056.0;1056.0;696.0;1244.0;796.0;1320.0;1392.0;796.0 2 98.0336:C([C])(=O)O[C][C][C];111.0418:C([C])(=O)O[C][C]([C])[C];112.0482:C([C])(=O)O[C][C]([C])[C];113.0559:C([C])(=O)O[C][C]([C])[C];127.0364:[C]([C]C(=O)O[C][C][C])=O;142.0603:[C]([C]C(=O)O[C][C]([C])[C])=O;156.0742:[C]([C])[C]([C])[C]OC([C][C]=O)=O;186.0853:[C]([C])OC([C]C(=O)O[C][C]([C])[C])=O;197.0793:[C]([C][C])[C]([C])[C]OC([C]C(=O)O[C])=O;199.0951:[C]([C])OC([C]C(=O)O[C][C]([C])[C][C])=O;337.1621:[C]1[C][C]C2([C])[C][C][C]([C][C]2C1([C])[C]OC([C]C(=O)[O])=O)OC([C])=O;338.1663:[C]([C])OC([C]C(=O)O[C]C([C])([C][C][C])[C][C][C]([C]=[C])OC([C])=O)=O;377.1929:[C]([C])OC([C]C(=O)O[C]C1([C])[C][C][C]C2([C])[C]C(=[C])[C]([C][C]12)OC([C])=O)=O 462.298139064 CNP0342628 C27H42O6 98.0336:[C5H7O2-H]+;111.0418:[C6H9O2-2H]+;112.0482:[C6H9O2-H]+;113.0559:[C6H9O2]+;127.0364:[C6H7O3]+;142.0603:[C7H9O3]+H+;156.0742:[C8H11O3]+H+;186.0853:[C9H14O4]+;197.0793:[C10H15O4-2H]+;199.0951:[C10H16O4-H]+;337.1621:[C18H24O6]+H+;338.1663:[C18H26O6]+;377.1929:[C21H30O6-H]+ UHFFFAOYSA OMWXJVOCFMNCTG 258.24822312609024 98.0336_646.4;111.0418_499.5;112.0482_293.8;113.0559_146.9;127.0364_999.0;142.0603_440.7;156.0742_323.2;186.0853_293.8;197.0793_152.8;199.0951_323.2;337.1621_323.2;338.1663_149.9;377.1929_587.6 13 18 1213 1213_CNP0342628 0.974954695766256 0.6719744639848793 InChI=1S/C27H42O6/c1-7-31-23(29)15-24(30)32-16-26(5)13-8-14-27(6)21-11-9-19(17(2)3)25(33-18(4)28)20(21)10-12-22(26)27/h10,17,19,21-22,25H,7-9,11-16H2,1-6H3 1144.0;1244.0;1144.0;1044.0;1056.0;1056.0;1056.0;696.0;1244.0;796.0;1392.0;1392.0;796.0 2 98.0336:C([C])(=O)O[C][C][C];111.0418:[C]([C])[C][C]OC([C])=O;112.0482:[C]([C])[C][C]OC([C])=O;113.0559:[C]([C])[C][C]OC([C])=O;127.0364:[C]([C]C(=O)O[C][C][C])=O;142.0603:[C]([C]C(=O)O[C][C]([C])[C])=O;156.0742:[C]([C])[C]([C])[C]OC([C][C]=O)=O;186.0853:[C]([C])OC([C]C(=O)O[C][C]([C])[C])=O;197.0793:[C]([C][C])[C]([C])[C]OC([C]C(=O)O[C])=O;199.0951:[C]([C])OC([C]C(=O)O[C][C]([C])[C][C])=O;337.1621:[C]([C])OC([C]C(=O)O[C][C]([C])[C]1[C][C]=C([C][C]1[C])[C]OC([C])=O)=O;338.1663:[C]([C])OC([C]C(=O)O[C]C([C])([C][C][C])[C][C][C]=[C][C]OC([C])=O)=O;377.1929:[C]([C])OC([C]C(=O)O[C]C1([C])[C][C][C]C2([C])[C]C(=[C][C][C]12)[C]OC([C])=O)=O 462.298139064 CNP0229978 C27H42O6 98.0336:[C5H7O2-H]+;111.0418:[C6H9O2-2H]+;112.0482:[C6H9O2-H]+;113.0559:[C6H9O2]+;127.0364:[C6H7O3]+;142.0603:[C7H9O3]+H+;156.0742:[C8H11O3]+H+;186.0853:[C9H14O4]+;197.0793:[C10H15O4-2H]+;199.0951:[C10H16O4-H]+;337.1621:[C18H24O6]+H+;338.1663:[C18H26O6]+;377.1929:[C21H30O6-H]+ UHFFFAOYSA FCFRTCMANJEMIF 257.26295924036515 98.0336_646.4;111.0418_499.5;112.0482_293.8;113.0559_146.9;127.0364_999.0;142.0603_440.7;156.0742_323.2;186.0853_293.8;197.0793_152.8;199.0951_323.2;337.1621_323.2;338.1663_149.9;377.1929_587.6 13 18 1213 1213_CNP0229978 0.9736909728707204 0.6546580569066186 InChI=1S/C27H42O6/c1-19(14-17-32-21(3)28)12-15-27(5)22(18-33-25(30)11-10-24(29)31-6)13-16-26(4)20(2)8-7-9-23(26)27/h8,14,22-23H,7,9-13,15-18H2,1-6H3 696.0;796.0;448.0;348.0;1056.0;1156.0;1156.0;696.0;1244.0;1044.0;1244.0;1144.0;1244.0 2 98.0336:[C]([C]=[C])OC([C])=O;111.0418:[C]([C]=[C][C])OC([C])=O;112.0482:[C]([C]=[C][C])OC([C])=O;113.0559:[C]([C]=[C][C])OC([C])=O;127.0364:[C]([C][C]=O)C(=O)O[C][C];142.0603:[C]([C][C]=O)C(=O)O[C][C][C];156.0742:[C]([C][C]=O)C(=O)O[C][C][C][C];186.0853:[C]([C]C(=O)O[C])C(=O)O[C][C][C][C];197.0793:[C]([C]C(=O)O[C])C(=O)O[C][C][C]([C])[C];199.0951:[C]([C]C(=O)O[C])C(=O)O[C][C][C]([C])[C];337.1621:[C]([C]C(=O)O[C])C(=O)O[C][C]([C][C])[C]([C])[C][C][C]=[C][C]OC([C])=O;338.1663:[C]([C]C(=O)O[C])C(=O)O[C][C]([C][C])[C]([C])[C][C][C]=[C][C]OC([C])=O;377.1929:[C]([C]C(=O)O[C])C(=O)O[C][C]1[C][C][C]([C])[C]C1([C])[C][C][C]=[C][C]OC([C])=O 462.298139064 CNP0107768 C27H42O6 98.0336:[C5H6O2]+;111.0418:[C6H8O2-H]+;112.0482:[C6H9O2-H]+;113.0559:[C6H9O2]+;127.0364:[C6H6O3]+H+;142.0603:[C7H8O3+H]+H+;156.0742:[C8H10O3+H]+H+;186.0853:[C9H14O4]+;197.0793:[C10H15O4-2H]+;199.0951:[C10H15O4]+;337.1621:[C18H27O6-2H]+;338.1663:[C18H27O6-H]+;377.1929:[C21H31O6-2H]+ UHFFFAOYSA WVXVOTBQQPOJFC 250.63343629399265 98.0336_646.4;111.0418_499.5;112.0482_293.8;113.0559_146.9;127.0364_999.0;142.0603_440.7;156.0742_323.2;186.0853_293.8;197.0793_152.8;199.0951_323.2;337.1621_323.2;338.1663_149.9;377.1929_587.6 13 18 1213 1213_CNP0107768 0.9663671629176592 0.6445071922310274 InChI=1S/C30H39NO3/c1-4-5-9-25-13-14-26(34-25)12-10-23-11-15-27(32)28(18-23)33-21-30(16-7-6-8-17-30)29-19-24(20-31-29)22(2)3/h11,13-15,18-20,22H,4-10,12,16-17,21H2,1-3H3/p+1 696.0;1044.0;908.0;1408.0;1508.0;1244.0;1508.0;1244.0;1044.0;1144.0;1244.0 2 98.0336:[C](=[C])C([C]=[O+][C])=[O+];111.0418:[C]1=[C][C]=[C]C(C1=[O+])=[O+];112.0482:[C](=[C])C(C([C])=[O+][C])=[O+];113.0559:[C](=[C])C(C([C])=[O+][C])=[O+];186.0853:[C]1[C][C][C]C([C]1)([C][O+]=[C])c2[c][c][c][n-]2;199.0951:[C]1[C][C][C]C([C]1)([C][O+]=[C][C])c2[c][c][c][n-]2;215.0896:[C]1[C][C][C]C([C]1)([C][O+]=[C][C]=[O+])c2[c][c][c][n-]2;243.1185:[C]1[C][C][C]C([C]1)([C][O+]=[C]C([C]=[C])=[O+])c2[c][c][c][n-]2;337.1621:[C]([C]C=1[C]=[C]C(C([C]1)=[O+][C][C]c2[c]c([c][n-]2)[C]([C])[C])=[O+])c3[c][c][c]o3;338.1663:[C]([C]C=1[C]=[C]C(C([C]1)=[O+][C][C]c2[c]c([c][n-]2)[C]([C])[C])=[O+])c3[c][c][c]o3;377.1929:[C]1[C][C][C]C([C]1)([C][O+]=C2[C]=C([C][C]c3[c][c]c([C])o3)[C]=[C]C2=[O+])c4[c][c][c][n-]4 462.3002705600899 CNP0052652 C30H40NO3+ 98.0336:[C5H5O2]+H+;111.0418:[C6H4O2+2H]+H+;112.0482:[C6H6O2+H]+H+;113.0559:[C6H6O2+2H]+H+;186.0853:[C12H14NO-2H]+;199.0951:[C13H15NO-2H]+;215.0896:[C13H15NO2-2H]+;243.1185:[C15H17NO2]+;337.1621:[C21H21NO3+H]+H+;338.1663:[C21H21NO3+2H]+H+;377.1929:[C24H26NO3]+H+ UHFFFAOYSA PZIZNIJMTJFXKN 246.7472149786692 98.0336_646.4;111.0418_499.5;112.0482_293.8;113.0559_146.9;186.0853_293.8;199.0951_323.2;215.0896_352.6;243.1185_129.3;337.1621_323.2;338.1663_149.9;377.1929_587.6 11 18 1213 1213_CNP0052652 0.4937423469516154 0.6384629740654261 InChI=1S/C27H42O6/c1-16(2)12-22(30)31-15-27-11-8-21-25(4,5)9-7-10-26(21,6)23(27)20-13-18(19(27)14-28)24(33-20)32-17(3)29/h14,16,18-21,23-24H,7-13,15H2,1-6H3 796.0;896.0;1056.0;1056.0;1156.0;796.0;1044.0;1516.0;1144.0;796.0;696.0 2 98.0336:[C]([C])[C]C(=O)O[C];111.0418:[C]1([C][C]O[C]1)[C][C]=O;112.0482:[C]1([C][C]O[C]1)[C][C]=O;113.0559:[C]1([C][C]O[C]1)[C][C]=O;127.0364:C([C])(=O)O[C]1[C][C][C]O1;142.0603:C([C])(=O)O[C]1[C]([C][C]O1)[C];156.0742:C([C])(=O)O[C][C]([C][C])[C][C]=O;197.0793:C([C])(=O)O[C]1[C]2[C][C]([C][C][C]2[C]=O)O1;337.1621:[C]([C])C1([C]OC([C][C]([C])[C])=O)[C]([C]=O)[C]2[C][C]([C]1)O[C]2OC([C])=O;338.1663:[C]([C])C1([C]OC([C][C]([C])[C])=O)[C]([C]=O)[C]2[C][C]([C]1)O[C]2OC([C])=O;377.1929:[C]1[C][C][C]([C])[C]2[C]3[C][C]([C]([C]=O)C12[C]OC([C][C]([C])[C])=O)[C](OC([C])=O)O3 462.298139064 CNP0331370 C27H42O6 98.0336:[C5H8O2-2H]+;111.0418:[C6H7O2]+;112.0482:[C6H7O2]+H+;113.0559:[C6H7O2+H]+H+;127.0364:[C6H8O3-H]+;142.0603:[C7H9O3]+H+;156.0742:[C8H10O3+H]+H+;197.0793:[C10H11O4+H]+H+;337.1621:[C18H26O6-H]+;338.1663:[C18H26O6]+;377.1929:[C21H30O6-H]+ UHFFFAOYSA OIAXTZTTWVJWPW 244.4332082196088 98.0336_646.4;111.0418_499.5;112.0482_293.8;113.0559_146.9;127.0364_999.0;142.0603_440.7;156.0742_323.2;197.0793_152.8;337.1621_323.2;338.1663_149.9;377.1929_587.6 11 18 1213 1213_CNP0331370 0.6915426150633245 0.596015534337505 InChI=1S/C27H42O6/c1-10-16(3)23(30)32-22-15-21(31-17(4)28)24(5,6)19-14-20(29)27(9)18(26(19,22)8)12-13-25(7,11-2)33-27/h11,16,18-19,21-22H,2,10,12-15H2,1,3-9H3 796.0;1144.0;1244.0;1144.0;796.0;1156.0;1044.0;796.0;1056.0;1056.0 2 98.0336:[C]([C])([C])C(=O)O[C];111.0418:[C]([C])([C])C(=O)O[C][C];112.0482:[C]([C])([C])C(=O)O[C][C];113.0559:C([C])(=O)O[C][C]([C])[C];156.0742:C([C])(=O)O[C]([C][C][O])[C]([C])[C];186.0853:[C]([C])([C])C(=O)O[C][C][C]OC([C])=O;199.0951:[C]([C])[C]([C])C(=O)O[C][C][C]OC([C])=O;337.1621:C([C])(=O)O[C]1[C][C](C2([C])[C]([C])C([C])(C([C][C]2C1([C])[C])=O)[O])O[C]=O;338.1663:C([C])(=O)O[C]1[C][C](C2([C])[C]([C])C([C])(C([C][C]2C1([C])[C])=O)[O])O[C]=O;377.1929:[C]1[C][C]2C3([C])[C]([C]C(C2([C])O[C]1[C])=O)C([C])([C])[C]([C][C]3O[C]=O)OC([C])=O 462.298139064 CNP0232974 C27H42O6 98.0336:[C5H7O2-H]+;111.0418:[C6H9O2-2H]+;112.0482:[C6H9O2-H]+;113.0559:[C6H10O2-H]+;156.0742:[C8H13O3-H]+;186.0853:[C9H13O4]+H+;199.0951:[C10H16O4-H]+;337.1621:[C18H25O6]+;338.1663:[C18H25O6]+H+;377.1929:[C21H30O6-H]+ UHFFFAOYSA GPVCYNCHZGERJR 228.1823615850145 98.0336_646.4;111.0418_499.5;112.0482_293.8;113.0559_146.9;156.0742_323.2;186.0853_293.8;199.0951_323.2;337.1621_323.2;338.1663_149.9;377.1929_587.6 10 18 1213 1213_CNP0232974 0.8441004140942736 0.5729432851657646 InChI=1S/C27H42O6/c1-6-25(3)12-13-27(5)18(14-25)9-10-19-20(27)8-7-11-26(19,4)16-32-24-23(30)22(29)21(33-24)15-31-17(2)28/h6,10,18,20-24,29-30H,1,7-9,11-16H2,2-5H3 1244.0;1068.0;1068.0;1144.0;1244.0;1056.0;1056.0;1492.0;1392.0 2 98.0336:C([C])(=O)O[C][C][C];127.0364:C([C])(=O)O[C][C][C][C][O];186.0853:[C]([C])[C]([C])[C]O[C]1[C]([C]([C]O1)[O])[O];199.0951:[C][C][C][C]([C])[C]O[C]1[C]([C]([C]O1)[O])[O];215.0896:C([C])(=O)O[C][C]1[C][C]([C](O[C][C][C])O1)[O];243.1185:[C]([C])[C]([C])[C]O[C]1[C]([C][C]([C]OC([C])=O)O1)[O];337.1621:[C]=1[C][C]C([C])([C])[C]C1[C]([C])[C]O[C]2[C]([C]([C]([C]OC([C])=O)O2)[O])[O];338.1663:[C]=1[C][C]C([C])([C])[C]C1[C]([C])[C]O[C]2[C]([C]([C]([C]OC([C])=O)O2)[O])[O];377.1929:[C]1[C][C]C([C])([C]O[C]2[C]([C]([C]([C]O[C]=O)O2)[O])[O])C3=[C][C][C]C([C])([C][C])[C]13 462.298139064 CNP0136473 C27H42O6 98.0336:[C5H5O2]+H+;127.0364:[C6H7O3]+;186.0853:[C9H15O4-H]+;199.0951:[C10H17O4-2H]+;215.0896:[C10H14O5]+H+;243.1185:[C12H18O5]+H+;337.1621:[C18H26O6-H]+;338.1663:[C18H26O6]+;377.1929:[C21H31O6-2H]+ UHFFFAOYSA PTURMPOJGSCRLC 219.34923560124716 98.0336_646.4;127.0364_999.0;186.0853_293.8;199.0951_323.2;215.0896_352.6;243.1185_129.3;337.1621_323.2;338.1663_149.9;377.1929_587.6 9 18 1213 1213_CNP0136473 0.7272399031787496 0.5536572433110551 InChI=1S/C27H42O6/c1-6-25(3)12-13-27(5)18(14-25)9-10-19-20(27)8-7-11-26(19,4)16-31-24-23(32-17(2)29)22(30)21(15-28)33-24/h6,10,18,20-24,28,30H,1,7-9,11-16H2,2-5H3 1244.0;1168.0;1156.0;1256.0;1044.0;1044.0;1492.0;1392.0 2 127.0364:C([C])(=O)O[C][C]([C][C])[O];186.0853:[C]1([C][O])[C]([C][C](O[C][C]([C])[C])O1)[O];199.0951:[C]([C])[C]([C])[C]O[C]1[C][C]([C]([C][O])O1)[O];215.0896:C([C])(=O)O[C]1[C]([C]O[C]1O[C][C]([C])[C])[O];243.1185:[C][C][C][C]([C])[C]O[C]1[C]([C]([C]O1)[O])OC([C])=O;337.1621:[C]=1[C][C]C([C])([C])[C]C1[C]([C])[C]O[C]2[C]([C]([C]([C][O])O2)[O])OC([C])=O;338.1663:[C]=1[C][C]C([C])([C])[C]C1[C]([C])[C]O[C]2[C]([C]([C]([C][O])O2)[O])OC([C])=O;377.1929:[C]1[C][C]C([C])([C]O[C]2[C]([C]([C]([C][O])O2)[O])O[C]=O)C3=[C][C][C]C([C])([C][C])[C]13 462.2981390639999 CNP0180356 C27H42O6 127.0364:[C6H8O3-H]+;186.0853:[C9H15O4-H]+;199.0951:[C10H17O4-2H]+;215.0896:[C10H14O5]+H+;243.1185:[C12H18O5]+H+;337.1621:[C18H26O6-H]+;338.1663:[C18H26O6]+;377.1929:[C21H31O6-2H]+ UHFFFAOYSA JRSFSLRWEYOFKG 211.96564520384808 127.0364_999.0;186.0853_293.8;199.0951_323.2;215.0896_352.6;243.1185_129.3;337.1621_323.2;338.1663_149.9;377.1929_587.6 8 18 1213 1213_CNP0180356 0.7020876766768842 0.5484901063168698 InChI=1S/C27H42O6/c1-7-8-15-23(29)19(3)16-20(4)25(30)18(2)13-11-9-10-12-14-22(28)17-24-21(5)26(31)27(6,32)33-24/h9-11,13,16,18-19,22,25,28,30,32H,7-8,12,14-15,17H2,1-6H3 1056.0;1408.0;808.0;908.0;1044.0;348.0;348.0;908.0;348.0;960.0;348.0 2 98.0336:C([C])(=C([C])[O])[C]=O;111.0418:C1([C])=[C]O[C]([C])C1=O;112.0482:C1([C])=[C]O[C]([C])C1=O;113.0559:[C]([C])=C([C])O[C]([C])[O];127.0364:C1([C])=[C]OC([C])(C1=O)[O];142.0603:C1([C])=C([C])OC([C])(C1=O)[O];156.0742:C1([C])=C([C][C])OC([C])(C1=O)[O];186.0853:C1([C])=C([C][C]([C])[O])OC([C])(C1=O)[O];197.0793:[C]([C])[C][C]([C]C1=[C]C(C([C])([O])O1)=O)[O];199.0951:[C]([C])[C]([C]C1=C([C])C(C([C])([O])O1)=O)[O];377.1929:[C](=[C][C]=[C][C]([C])[C](C([C])=[C][C]([C])[C]=O)[O])[C][C][C]([C][C]OC([C])([C]=O)[O])[O] 462.298139064 CNP0072943 C27H42O6 98.0336:[C5H5O2]+H+;111.0418:[C6H5O2+H]+H+;112.0482:[C6H5O2+2H]+H+;113.0559:[C6H9O2]+;127.0364:[C6H7O3]+;142.0603:[C7H9O3]+H+;156.0742:[C8H9O3+2H]+H+;186.0853:[C9H13O4]+H+;197.0793:[C10H13O4]+;199.0951:[C10H15O4]+;377.1929:[C21H30O6-H]+ UHFFFAOYSA UIEPAKOEVRDAJJ 209.9874257547912 98.0336_646.4;111.0418_499.5;112.0482_293.8;113.0559_146.9;127.0364_999.0;142.0603_440.7;156.0742_323.2;186.0853_293.8;197.0793_152.8;199.0951_323.2;377.1929_587.6 11 18 1213 1213_CNP0072943 0.6623137564025264 0.5340996570645465 InChI=1S/C27H42O6/c1-6-7-13-17-23(33-21(2)28)18-15-12-10-8-9-11-14-16-22-19-24(30-3)20-25(31-4)26(22)27(29)32-5/h15,18-20,23H,6-14,16-17H2,1-5H3 696.0;696.0;796.0;696.0;696.0;1224.0;1672.0;1672.0;448.0;1772.0;448.0 2 98.0336:[C](=[C])[C]OC([C])=O;111.0418:[C]([C])=[C][C]OC([C])=O;112.0482:[C]([C])=[C][C]OC([C])=O;113.0559:[C]([C])=[C][C]OC([C])=O;127.0364:c([c])([c]C(=O)O[C])O[C];142.0603:[c]([C])c([c]O[C])C(=O)O[C];156.0742:[C]([C])[c]c([c]O[C])C(=O)O[C];197.0793:[c]1[c]c([c]c(c1C(=O)O[C])O[C])O[C];199.0951:[c]([C])c(c([c][c]O[C])O[C])C(=O)O[C];227.1985:[C]([C])[C][C][C][C]([C]=[C][C][C][C][C])OC([C])=O;377.1929:[C]([C][C][C][C]=[C][C]O[C]=O)[C][C][C]c1[c]c([c]c(c1C(=O)O[C])O[C])O[C] 462.298139064 CNP0331196 C27H42O6 98.0336:[C5H6O2]+;111.0418:[C6H8O2-H]+;112.0482:[C6H8O2]+;113.0559:[C6H8O2]+H+;127.0364:[C6H7O3]+;142.0603:[C7H8O3+H]+H+;156.0742:[C8H10O3+H]+H+;197.0793:[C10H11O4+H]+H+;199.0951:[C10H12O4+2H]+H+;227.1985:[C14H25O2+H]+H+;377.1929:[C21H28O6]+H+ UHFFFAOYSA LYNBXJFKJLMEQJ 204.47809503186912 98.0336_646.4;111.0418_499.5;112.0482_293.8;113.0559_146.9;127.0364_999.0;142.0603_440.7;156.0742_323.2;197.0793_152.8;199.0951_323.2;227.1985_170.4;377.1929_587.6 11 18 1213 1213_CNP0331196 0.4998769560379954 0.4988964006931114 InChI=1S/C26H42N2O3S/c1-16(24(31)27-15-18-8-7-13-32-18)19-9-11-26(6)12-10-20(17(2)22(26)23(19)30)28-21(29)14-25(3,4)5/h7-8,13,16-17,19-20,22-23,30H,9-12,14-15H2,1-6H3,(H,27,31)(H,28,29) 696.0;1509.0;1201.0;1101.0;2120.0;796.0;2120.0;2020.0;1201.0;1256.0 2 98.0336:[C]([C])([C][C][O])[C][O];112.0482:[C]([C])([C][C][O])C(=[N])[O];113.0559:[C]([C])([C][C][O])C(=[N])[O];186.0853:[C][C][C][C]([C])C(=N[C][c]s[c])[O];197.0793:[c]1[c][c]sc1[C]N=C([C]([C])[C][C])[O];199.0951:[C][C][C][C]([C])C(=N[C]c([c])s[c])[O];215.0896:[C][C][C]([C]([C])C(=N[C][c]s[c])[O])[C][O];227.1985:[C]1[C][C]([C]([C])C(=[N])[O])[C]([C]([C][C])C1([C])[C])[O];301.14:[c]1[c][c]sc1[C]N=C([C]([C])[C]2[C][C]C([C])([C])[C]([C][C])[C]2)[O];377.1929:[c]1[c][c]sc1[C]N=C([C][C]2[C][C]C3([C])[C][C][C]([C]([C])[C]3[C]2[O])N=[C][O])[O] 462.291614204 CNP0041328 C26H42N2O3S 98.0336:[C5H8O2-2H]+;112.0482:[C5H8NO2-2H]+;113.0559:[C5H8NO2-H]+;186.0853:[C9H13NOS+2H]+H+;197.0793:[C10H13NOS+H]+H+;199.0951:[C10H14NOS+2H]+H+;215.0896:[C10H15NO2S+H]+H+;227.1985:[C13H22NO2+2H]+H+;301.14:[C18H25NOS-2H]+;377.1929:[C20H28N2O3S]+H+ UHFFFAOYSA HREKPXZPAOUPEY 191.00065742909672 98.0336_646.4;112.0482_293.8;113.0559_146.9;186.0853_293.8;197.0793_152.8;199.0951_323.2;215.0896_352.6;227.1985_170.4;301.14_120.5;377.1929_587.6 10 18 1213 1213_CNP0041328 0.4167508281684662 0.4953763714162751 InChI=1S/C27H42O6/c1-15(2)6-7-23(31)26(5,32)22-9-11-27(33)17-12-19(28)18-13-20(29)21(30)14-24(18,3)16(17)8-10-25(22,27)4/h12-13,15-16,20-23,29-33H,6-11,14H2,1-5H3 696.0;1492.0;1044.0;1044.0;1144.0;1392.0;1244.0;796.0;1044.0;796.0 2 98.0336:[C]=[C][C]([C]([C])[O])[O];111.0418:[C]1=[C][C]([C]([C][C]1)[O])[O];112.0482:[C]1=[C][C]([C]([C][C]1)[O])[O];113.0559:[C]1=[C][C]([C]([C][C]1)[O])[O];127.0364:[C](=[C][C]([C]([C])[O])[O])[C]=O;142.0603:C1(=[C][C]([C]([C][C]1)[O])[O])[C]=O;156.0742:C1(=[C][C]([C]([C][C]1[C])[O])[O])[C]=O;227.1985:[C]([C][C]([C])[C])[C](C([C])([C]([C])[C]([C])[C][C])[O])[O];301.14:[C]1[C][C]2C(=[C]C(C3=[C][C]([C]([C][C]23)[O])[O])=O)C4([C][C][C]C14[C])[O];377.1929:[C]1[C][C]2C(=[C]C(C3=[C][C]([C]([C][C]23)[O])[O])=O)C4([C][C][C](C14[C])C([C])([C][O])[O])[O] 462.298139064 CNP0171214 C27H42O6 98.0336:[C5H7O2-H]+;111.0418:[C6H7O2]+;112.0482:[C6H7O2]+H+;113.0559:[C6H7O2+H]+H+;127.0364:[C6H7O3]+;142.0603:[C7H7O3+2H]+H+;156.0742:[C8H10O3+H]+H+;227.1985:[C14H27O2]+;301.14:[C18H22O4-H]+;377.1929:[C21H28O6]+H+ UHFFFAOYSA QTZCCMVFFNRYMG 189.65302712927627 98.0336_646.4;111.0418_499.5;112.0482_293.8;113.0559_146.9;127.0364_999.0;142.0603_440.7;156.0742_323.2;227.1985_170.4;301.14_120.5;377.1929_587.6 10 18 1213 1213_CNP0171214 0.6150896587978423 0.4913633748708519 InChI=1S/C27H42O6/c1-15(2)6-7-23(31)26(5,32)22-9-11-27(33)17-12-19(28)18-13-20(29)21(30)14-24(18,3)16(17)8-10-25(22,27)4/h8,12,15,18,20-23,29-33H,6-7,9-11,13-14H2,1-5H3 696.0;1492.0;1244.0;1144.0;1044.0;1756.0;1044.0;696.0;1256.0;796.0 2 98.0336:[C](=[C][C]=O)[C]([C])[O];111.0418:[C]1[C][C]([C]([C][C]1)[O])[O];112.0482:[C]1[C][C]([C]([C][C]1)[O])[O];113.0559:[C]1[C][C]([C]([C][C]1)[O])[O];127.0364:[C]([C][C]([C][O])[O])C([C])=O;142.0603:[C]1([C][C]([C]([C][C]1)[O])[O])[C]=O;156.0742:[C]1([C][C]([C]([C][C]1[C])[O])[O])[C]=O;227.1985:[C]([C][C]([C])[C])[C]C([C])([C]1[C][C][C]([C]1[C])[O])[O];301.14:[C]1[C]=C2C(=[C]C([C]3[C][C]([C]([C][C]23)[O])[O])=O)C4([C][C][C]C14[C])[O];377.1929:[C]1[C]=C2C(=[C]C([C]3[C][C]([C]([C][C]23)[O])[O])=O)C4([C][C][C](C14[C])C([C])([C][O])[O])[O] 462.298139064 CNP0405903 C27H42O6 98.0336:[C5H4O2+H]+H+;111.0418:[C6H9O2-2H]+;112.0482:[C6H9O2-H]+;113.0559:[C6H9O2]+;127.0364:[C6H8O3-H]+;142.0603:[C7H9O3]+H+;156.0742:[C8H12O3]+;227.1985:[C14H24O2+2H]+H+;301.14:[C18H22O4-H]+;377.1929:[C21H28O6]+H+ UHFFFAOYSA HHSAPBUKXSETPT 188.11666611851 98.0336_646.4;111.0418_499.5;112.0482_293.8;113.0559_146.9;127.0364_999.0;142.0603_440.7;156.0742_323.2;227.1985_170.4;301.14_120.5;377.1929_587.6 10 18 1213 1213_CNP0405903 0.6084265576726484 0.4870200729067303 InChI=1S/C27H42O6/c1-20(29)33-27(16-14-22(25(31)19-27)8-4-2-3-7-17-28)15-13-21-11-12-24(30)26(18-21)32-23-9-5-6-10-23/h11-12,18,22-23,25,28,30-31H,2-10,13-17,19H2,1H3 1144.0;808.0;908.0;1144.0;1044.0;1244.0;1144.0;696.0;708.0;1056.0 2 98.0336:C([C])(=O)O[C]([C])[C];111.0418:[c]1[c][c][c]c(c1[O])[O];112.0482:C([C])(=O)OC([C])([C])[C];113.0559:C([C])(=O)OC([C])([C])[C];127.0364:C([C])(=O)O[C]([C])[C][C][O];142.0603:C([C])(=O)OC([C])([C])[C][C][O];156.0742:[C]1[C][C][C]([C][C]1OC([C])=O)[O];227.1985:[C]([C][C][C][C]1[C][C][C]([C][C])[C][C]1[O])[C][C][O];301.14:[C]1[C][C][C]([C]1)Oc2[c]c([c][c][c]2)[C][C][C]([C][C][O])OC([C])=O;377.1929:[C]([C][C][C][C]1[C][C]C([C][C]c2[c][c]c(c([c]2)[O])[O])([C][C]1[O])O[C]=O)[C][C][O] 462.298139064 CNP0418180 C27H42O6 98.0336:[C5H7O2-H]+;111.0418:[C6H4O2+2H]+H+;112.0482:[C6H9O2-H]+;113.0559:[C6H9O2]+;127.0364:[C6H9O3-2H]+;142.0603:[C7H11O3-H]+;156.0742:[C8H12O3]+;227.1985:[C14H26O2]+H+;301.14:[C18H21O4]+;377.1929:[C21H30O6-H]+ UHFFFAOYSA VDBFWFNIQZQKHA 186.45384888950653 98.0336_646.4;111.0418_499.5;112.0482_293.8;113.0559_146.9;127.0364_999.0;142.0603_440.7;156.0742_323.2;227.1985_170.4;301.14_120.5;377.1929_587.6 10 18 1213 1213_CNP0418180 0.5027144098185367 0.4769647650430551 InChI=1S/C27H42O6/c1-17(2)22(29)33-16-27(23(30)31)11-6-10-25(5)20-8-7-19-13-26(20,12-9-21(25)27)14-24(19,4)15-32-18(3)28/h17,19-21H,6-16H2,1-5H3,(H,30,31) 1144.0;1044.0;1144.0;1044.0;796.0;1256.0;1156.0;1156.0;696.0;1044.0;796.0 2 98.0336:[C]([C])([C])[C]O[C]=O;111.0418:[C]([C])([C])C(=O)O[C][C];112.0482:[C]([C])([C])C(=O)O[C][C];113.0559:C([C])(=O)O[C][C]([C])[C];127.0364:[C][C][C][C]([C][O])C(=O)[O];142.0603:[C]([C])([C])C(=O)O[C][C][C]=O;156.0742:[C]([C])([C])C(=O)O[C][C]([C])[C]=O;186.0853:[C]([C])[C]([C]OC([C]([C])[C])=O)C(=O)[O];197.0793:[C]1[C][C]C([C]O[C]=O)([C][C]1[C])C(=O)[O];199.0951:[C][C][C][C]([C]OC([C]([C])[C])=O)C(=O)[O];377.1929:[C]1[C][C]2[C]C3([C][C][C]([C]([C])[C]13)[C]([C]O[C]=O)C(=O)[O])[C]C2([C])[C]OC([C])=O 462.298139064 CNP0154555 C27H42O6 98.0336:[C5H7O2-H]+;111.0418:[C6H8O2-H]+;112.0482:[C6H8O2]+;113.0559:[C6H10O2-H]+;127.0364:[C6H9O3-2H]+;142.0603:[C7H8O3+H]+H+;156.0742:[C8H10O3+H]+H+;186.0853:[C9H14O4]+;197.0793:[C10H13O4]+;199.0951:[C10H16O4-H]+;377.1929:[C21H29O6]+ UHFFFAOYSA FXCVODFIFLVSQZ 182.60421114919475 98.0336_646.4;111.0418_499.5;112.0482_293.8;113.0559_146.9;127.0364_999.0;142.0603_440.7;156.0742_323.2;186.0853_293.8;197.0793_152.8;199.0951_323.2;377.1929_587.6 11 18 1213 1213_CNP0154555 0.7567769675968088 0.4654120333861387 InChI=1S/C27H42O6/c1-16(2)7-6-8-20(22-12-10-18(4)21-11-9-17(3)13-23(21)22)14-31-27-26(30)25(29)24(15-32-27)33-19(5)28/h7,13,20-27,29-30H,4,6,8-12,14-15H2,1-3,5H3 796.0;1068.0;1068.0;1244.0;1144.0 2 98.0336:C([C])(=O)O[C]([C])[C];127.0364:C([C])(=O)O[C]([C])[C][C][O];337.1621:[C]([C])[C]([C]O[C]1[C]([C]([C]([C]O1)OC([C])=O)[O])[O])[C]2[C][C]C(=[C])[C][C]2;338.1663:[C]([C])[C]([C]O[C]1[C]([C]([C]([C]O1)OC([C])=O)[O])[O])[C]2[C][C]C(=[C])[C][C]2;377.1929:[C]1[C][C]=[C][C]2[C]1C(=[C])[C][C][C]2[C]([C])[C]O[C]3[C]([C]([C]([C]O3)OC([C])=O)[O])[O] 462.298139064 CNP0109340 C27H42O6 98.0336:[C5H5O2]+H+;127.0364:[C6H7O3]+;337.1621:[C18H27O6-2H]+;338.1663:[C18H27O6-H]+;377.1929:[C21H30O6-H]+ UHFFFAOYSA KTRAISQAMBVUQQ 178.18129020106323 98.0336_646.4;127.0364_999.0;337.1621_323.2;338.1663_149.9;377.1929_587.6 5 18 1213 1213_CNP0109340 0.6331481900605433 0.4654120333861387 InChI=1S/C27H42O6/c1-16(2)7-6-8-20(22-12-10-18(4)21-11-9-17(3)13-23(21)22)14-31-27-25(30)26(33-19(5)28)24(29)15-32-27/h7,13,20-27,29-30H,4,6,8-12,14-15H2,1-3,5H3 796.0;1068.0;1068.0;1244.0;1144.0 2 98.0336:C([C])(=O)O[C][C][C];127.0364:C([C])(=O)O[C]([C][C])[C][O];337.1621:[C]([C])[C]([C]O[C]1[C]([C]([C]([C]O1)[O])OC([C])=O)[O])[C]2[C][C]C(=[C])[C][C]2;338.1663:[C]([C])[C]([C]O[C]1[C]([C]([C]([C]O1)[O])OC([C])=O)[O])[C]2[C][C]C(=[C])[C][C]2;377.1929:[C]1[C][C]=[C][C]2[C]1C(=[C])[C][C][C]2[C]([C])[C]O[C]3[C]([C]([C]([C]O3)[O])OC([C])=O)[O] 462.298139064 CNP0247511 C27H42O6 98.0336:[C5H6O2]+;127.0364:[C6H7O3]+;337.1621:[C18H27O6-2H]+;338.1663:[C18H27O6-H]+;377.1929:[C21H30O6-H]+ UHFFFAOYSA NFSYUTKZAPTDSJ 178.18129020106323 98.0336_646.4;127.0364_999.0;337.1621_323.2;338.1663_149.9;377.1929_587.6 5 18 1213 1213_CNP0247511 0.6394431171969303 0.4646835232426425 InChI=1S/C27H42O6/c1-4-15-6-8-19-18-7-5-16-13-17(9-11-27(16,3)20(18)10-12-26(15,19)2)32-25-24(31)23(30)22(29)21(14-28)33-25/h4-5,15,17-25,28-31H,1,6-14H2,2-3H3 1604.0;1244.0;1156.0;1408.0;1244.0;1144.0 2 98.0336:[C]([C])([C])O[C][C][O];215.0896:[C][C][C]([C])O[C]1[C]([C]([C]([C]([C])O1)[O])[O])[O];243.1185:[C]1[C][C]([C][C][C]1[C])O[C]2[C]([C]([C]([C]O2)[O])[O])[O];337.1621:[C]1[C]=C2[C][C]([C][C][C]2[C]([C][C])[C]1)O[C]3[C]([C]([C]([C]([C][O])O3)[O])[O])[O];338.1663:[C]1[C]=C2[C][C]([C][C][C]2[C]([C][C])[C]1)O[C]3[C]([C]([C]([C]([C][O])O3)[O])[O])[O];377.1929:[C]1[C]=C2[C][C]([C][C]C2([C])[C]3[C][C][C][C][C]13)O[C]4[C]([C]([C]([C]([C][O])O4)[O])[O])[O] 462.2981390639999 CNP0018650 C27H42O6 98.0336:[C5H8O2-2H]+;215.0896:[C10H16O5-H]+;243.1185:[C12H17O5+H]+H+;337.1621:[C18H27O6-2H]+;338.1663:[C18H27O6-H]+;377.1929:[C21H31O6-2H]+ UHFFFAOYSA IUHXQFZAXDVYTB 177.90238276425225 98.0336_646.4;215.0896_352.6;243.1185_129.3;337.1621_323.2;338.1663_149.9;377.1929_587.6 6 18 1213 1213_CNP0018650 0.6161663934241198 0.4616894976208144 InChI=1S/C27H42O6/c1-14-5-8-27(32-13-14)15(2)23-21(33-27)10-18-16-9-22(30)26(31)12-20(29)19(28)11-25(26,4)17(16)6-7-24(18,23)3/h14-21,23,28-29,31H,5-13H2,1-4H3 1156.0;1056.0;1492.0;1392.0;808.0;1244.0;1392.0;1156.0;696.0;1044.0;1144.0 2 98.0336:[C]1[C][C][C]O[C]1[O];111.0418:[C]([C])([C])C([C])([C]=O)[O];112.0482:[C]([C])([C])C([C])([C]=O)[O];113.0559:[C]1[C][C]([C])[C]O[C]1[O];127.0364:[C]1([C][C][C]([C][C]1[O])[O])[O];142.0603:[C]([C]C([C]=O)([C]([C])[C])[O])[O];156.0742:[C]1[C][C]([C])C([C][C]1[O])([C]=O)[O];186.0853:[C]1([C][C]([C])C([C][C]1[O])(C([C])=O)[O])[O];197.0793:[C]1[C]C(C2([C][C]([C]([C][C]2[C]1)[O])[O])[O])=O;199.0951:[C]1[C]C(C2([C][C]([C]([C][C]2[C]1)[O])[O])[O])=O;377.1929:[C]1[C][C]2[C]([C]C(C3([C][C]([C]([C]C23[C])[O])[O])[O])=O)[C]4[C][C]5[C]([C][C]([O])O5)C14[C] 462.2981390639999 CNP0180001 C27H42O6 98.0336:[C5H7O2-H]+;111.0418:[C6H8O2-H]+;112.0482:[C6H8O2]+;113.0559:[C6H10O2-H]+;127.0364:[C6H9O3-2H]+;142.0603:[C7H10O3]+;156.0742:[C8H10O3+H]+H+;186.0853:[C9H14O4]+;197.0793:[C10H13O4]+;199.0951:[C10H13O4+H]+H+;377.1929:[C21H29O6]+ UHFFFAOYSA XRTVQZVQFIZUBV 176.75613103476644 98.0336_646.4;111.0418_499.5;112.0482_293.8;113.0559_146.9;127.0364_999.0;142.0603_440.7;156.0742_323.2;186.0853_293.8;197.0793_152.8;199.0951_323.2;377.1929_587.6 11 18 1213 1213_CNP0180001 0.5725578221551988 0.4495173163139332 InChI=1S/C27H42O6/c1-16(2)11-22(30)33-19-13-25(6)20(24(4,5)23(19)32-17(3)29)9-10-26-12-18(7-8-21(25)26)27(31,14-26)15-28/h11,18-21,23,28,31H,7-10,12-15H2,1-6H3 460.0;1244.0;796.0;696.0;696.0;1056.0;1056.0;796.0;796.0;696.0 2 98.0336:C([C])([C])=[C]C(=O)[O];111.0418:C([C])([C])=[C]C(=O)O[C];112.0482:C([C])([C])=[C]C(=O)O[C];113.0559:C([C])([C])=[C]C(=O)O[C];142.0603:C([C])([C])=[C]C(=O)O[C][C][O];156.0742:C([C])([C])=[C]C(=O)O[C]([C])[C][O];186.0853:C([C])([C])=[C]C(=O)O[C][C]OC([C])=O;197.0793:C([C])([C])=[C]C(=O)O[C]([C])[C]OC([C])=O;199.0951:C([C])([C])=[C]C(=O)O[C]([C])[C]OC([C])=O;377.1929:[C]1[C][C]2C([C])([C])[C]([C]([C]C2([C])[C]C13[C][C]C([C]3)([C][O])[O])O[C]=O)OC([C])=O 462.298139064 CNP0340345 C27H42O6 98.0336:[C5H7O2-H]+;111.0418:[C6H8O2-H]+;112.0482:[C6H8O2]+;113.0559:[C6H8O2]+H+;142.0603:[C7H9O3]+H+;156.0742:[C8H11O3]+H+;186.0853:[C9H12O4+H]+H+;197.0793:[C10H14O4-H]+;199.0951:[C10H14O4]+H+;377.1929:[C21H31O6-2H]+ UHFFFAOYSA NWSFXPDOIRGIEK 172.09605605982068 98.0336_646.4;111.0418_499.5;112.0482_293.8;113.0559_146.9;142.0603_440.7;156.0742_323.2;186.0853_293.8;197.0793_152.8;199.0951_323.2;377.1929_587.6 10 18 1213 1213_CNP0340345 0.6928971719634567 0.4459955784585278 InChI=1S/C27H42O6/c1-16(2)7-6-8-20(22-12-10-18(4)21-11-9-17(3)13-23(21)22)14-31-27-26(33-19(5)28)25(30)24(29)15-32-27/h7,13,20-27,29-30H,4,6,8-12,14-15H2,1-3,5H3 796.0;1168.0;1244.0;1144.0 2 127.0364:C([C])(=O)O[C][C]([C][C])[O];337.1621:[C]([C])[C]([C]O[C]1[C]([C]([C]([C]O1)[O])[O])OC([C])=O)[C]2[C][C]C(=[C])[C][C]2;338.1663:[C]([C])[C]([C]O[C]1[C]([C]([C]([C]O1)[O])[O])OC([C])=O)[C]2[C][C]C(=[C])[C][C]2;377.1929:[C]1[C][C]=[C][C]2[C]1C(=[C])[C][C][C]2[C]([C])[C]O[C]3[C]([C]([C]([C]O3)[O])[O])OC([C])=O 462.298139064 CNP0235098 C27H42O6 127.0364:[C6H8O3-H]+;337.1621:[C18H27O6-2H]+;338.1663:[C18H27O6-H]+;377.1929:[C21H30O6-H]+ UHFFFAOYSA QPUWSOCUCGRBKP 170.74777163696083 127.0364_999.0;337.1621_323.2;338.1663_149.9;377.1929_587.6 4 18 1213 1213_CNP0235098 0.632560207495681 0.4450711197122746 InChI=1S/C27H42O6/c1-15-11-21(29)27(32-14-15)16(2)26(31)22(33-27)13-25(30)20-6-5-17-12-18(28)7-9-23(17,3)19(20)8-10-24(25,26)4/h5,15-16,18-22,28-31H,6-14H2,1-4H3 1156.0;1868.0;1168.0;1068.0;808.0;1504.0;1156.0;1404.0;1044.0;1244.0;796.0;1392.0 2 98.0336:[C]1[C][C]([C]O[C]1)[O];111.0418:[C]1([C])[C][C][C](O[C]1)[O];112.0482:[C]1([C])[C][C][C](O[C]1)[O];113.0559:[C]1([C])[C][C]([C]O[C]1)[O];127.0364:[C]1([C][C]([C]([C])[C]1[O])[O])[O];142.0603:[C]1[C][C](C([C][C])(O[C]1)[O])[O];156.0742:[C]([C])C1([C])[C]([C][C]([C]1[O])[O])[O];186.0853:[C]1[C][C](C2([C]([C])[C]([C]O2)[O])O[C]1)[O];197.0793:[C]1[C][C](C2([C]([C])[C]([C]([C])O2)[O])O[C]1)[O];199.0951:[C]1([C])[C][C](C2([C]([C])[C]([C]O2)[O])O[C]1)[O];243.1185:[C]1([C])[C][C](C2([C]([C])[C]([C]([C][C][O])O2)[O])O[C]1)[O];377.1929:[C]1[C][C]([C][C]C1([C])[C]2[C][C]C3([C])C([C][C]4C3([C]([C])C([C][O])([O])O4)[O])([C]2)[O])[O] 462.298139064 CNP0078208 C27H42O6 98.0336:[C5H7O2-H]+;111.0418:[C6H8O2-H]+;112.0482:[C6H8O2]+;113.0559:[C6H10O2-H]+;127.0364:[C6H8O3-H]+;142.0603:[C7H11O3-H]+;156.0742:[C8H12O3]+;186.0853:[C9H13O4]+H+;197.0793:[C10H15O4-2H]+;199.0951:[C10H16O4-H]+;243.1185:[C12H19O5]+;377.1929:[C21H31O6-2H]+ UHFFFAOYSA ACGOWVMZBJLEQS 170.39384599617622 98.0336_646.4;111.0418_499.5;112.0482_293.8;113.0559_146.9;127.0364_999.0;142.0603_440.7;156.0742_323.2;186.0853_293.8;197.0793_152.8;199.0951_323.2;243.1185_129.3;377.1929_587.6 12 18 1213 1213_CNP0078208 0.5703504225494835 0.4449403041447347 InChI=1S/C27H42O6/c1-14-9-22(30)27(32-13-14)15(2)26(31)23(33-27)12-20-18-6-5-16-10-17(28)7-8-24(16,3)19(18)11-21(29)25(20,26)4/h5,14-15,17-23,28-31H,6-13H2,1-4H3 1156.0;1868.0;1168.0;1068.0;808.0;1504.0;1156.0;1404.0;1044.0;1244.0;796.0;1404.0 2 98.0336:[C]1[C][C]([C]O[C]1)[O];111.0418:[C]1([C])[C][C][C](O[C]1)[O];112.0482:[C]1([C])[C][C][C](O[C]1)[O];113.0559:[C]1([C])[C][C]([C]O[C]1)[O];127.0364:[C]1([C])[C]([C]([C])O[C]1[O])[O];142.0603:[C]1[C][C](C([C][C])(O[C]1)[O])[O];156.0742:[C]1[C][C]([C](C1([C])[C]([C])[O])[O])[O];186.0853:[C]1[C][C](C2([C]([C])[C]([C]O2)[O])O[C]1)[O];197.0793:[C]1[C][C](C2([C]([C])[C]([C]([C])O2)[O])O[C]1)[O];199.0951:[C]1([C])[C][C](C2([C]([C])[C]([C]O2)[O])O[C]1)[O];243.1185:[C]1([C])C2([C]([C][C]C2([C])[C]([C])[O])OC1([C][O])[O])[O];377.1929:[C]1[C][C]([C][C]C1([C])[C]2[C][C](C3([C])[C]([C][C]4C3([C]([C])C([C][O])([O])O4)[O])[C]2)[O])[O] 462.298139064 CNP0077936 C27H42O6 98.0336:[C5H7O2-H]+;111.0418:[C6H8O2-H]+;112.0482:[C6H8O2]+;113.0559:[C6H10O2-H]+;127.0364:[C6H8O3-H]+;142.0603:[C7H11O3-H]+;156.0742:[C8H12O3]+;186.0853:[C9H13O4]+H+;197.0793:[C10H15O4-2H]+;199.0951:[C10H16O4-H]+;243.1185:[C12H18O5]+H+;377.1929:[C21H31O6-2H]+ UHFFFAOYSA JZDBCZCFQJSMPW 170.34376373587654 98.0336_646.4;111.0418_499.5;112.0482_293.8;113.0559_146.9;127.0364_999.0;142.0603_440.7;156.0742_323.2;186.0853_293.8;197.0793_152.8;199.0951_323.2;243.1185_129.3;377.1929_587.6 12 18 1213 1213_CNP0077936 0.5722057129783198 0.4354577507576733 InChI=1S/C27H42O6/c1-15-7-10-26(32-14-15)16(2)27(31)22(33-26)13-25(30)20-6-5-17-11-18(28)12-21(29)24(17,4)19(20)8-9-23(25,27)3/h5,15-16,18-22,28-31H,6-14H2,1-4H3 1156.0;1056.0;1408.0;1308.0;808.0;1504.0;1392.0;1392.0;1504.0;1504.0;1404.0 2 98.0336:[C]1[C][C][C]O[C]1[O];111.0418:[C]1[C][C]([C][C]([C]1)[O])[O];112.0482:[C]1[C][C]([C][C]([C]1)[O])[O];113.0559:[C]1[C][C]([C])[C]O[C]1[O];127.0364:[C]1([C][C]([C]([C])[C]1[O])[O])[O];142.0603:[C]1([C])C([C])(O[C])O[C][C]1[O];156.0742:[C]1([C])C([C])(O[C])O[C]([C])[C]1[O];186.0853:[C]1([C])[C]([O])O[C]2[C][C]([C]([C])C12[O])[O];197.0793:[C]1([C])[C]([O])O[C]2[C][C](C([C])([C])C12[O])[O];199.0951:[C]1([C])[C]([O])O[C]2[C][C](C([C])([C])C12[O])[O];377.1929:[C]1[C]=C2[C][C]([C][C](C2([C])[C]3[C][C]C4([C])C([C][C]5C4([C][C]([O])O5)[O])([C]13)[O])[O])[O] 462.298139064 CNP0298971 C27H42O6 98.0336:[C5H7O2-H]+;111.0418:[C6H8O2-H]+;112.0482:[C6H8O2]+;113.0559:[C6H10O2-H]+;127.0364:[C6H8O3-H]+;142.0603:[C7H10O3]+;156.0742:[C8H12O3]+;186.0853:[C9H12O4+H]+H+;197.0793:[C10H14O4-H]+;199.0951:[C10H14O4]+H+;377.1929:[C21H29O6]+ UHFFFAOYSA PALNVKJXLYYHQJ 166.7134029465043 98.0336_646.4;111.0418_499.5;112.0482_293.8;113.0559_146.9;127.0364_999.0;142.0603_440.7;156.0742_323.2;186.0853_293.8;197.0793_152.8;199.0951_323.2;377.1929_587.6 11 18 1213 1213_CNP0298971 0.5751999711580879 0.4177783312694045 InChI=1S/C27H42O6/c1-15(2)6-7-23(31)26(5,32)22-9-11-27(33)17-12-19(28)18-13-20(29)21(30)14-24(18,3)16(17)8-10-25(22,27)4/h6,12,16,18,20-23,29-33H,7-11,13-14H2,1-5H3 796.0;1492.0;1244.0;1144.0;1044.0;1756.0;1044.0;696.0;1144.0 2 98.0336:[C](=[C][C]=O)[C]([C])[O];111.0418:[C]1[C][C]([C]([C][C]1)[O])[O];112.0482:[C]1[C][C]([C]([C][C]1)[O])[O];113.0559:[C]1[C][C]([C]([C][C]1)[O])[O];127.0364:[C]([C][C]([C][O])[O])C([C])=O;142.0603:[C]1([C][C]([C]([C][C]1)[O])[O])[C]=O;156.0742:[C]1([C][C]([C]([C][C]1[C])[O])[O])[C]=O;227.1985:[C]([C]=C([C])[C])[C](C([C])([C]([C])[C]([C])[C][C])[O])[O];377.1929:[C]1[C][C]2C(=[C]C([C]3[C][C]([C]([C][C]23)[O])[O])=O)C4([C][C][C](C14[C])C([C])([C][O])[O])[O] 462.298139064 CNP0283543 C27H42O6 98.0336:[C5H4O2+H]+H+;111.0418:[C6H9O2-2H]+;112.0482:[C6H9O2-H]+;113.0559:[C6H9O2]+;127.0364:[C6H8O3-H]+;142.0603:[C7H9O3]+H+;156.0742:[C8H12O3]+;227.1985:[C14H25O2+H]+H+;377.1929:[C21H30O6-H]+ UHFFFAOYSA WBOQDRZZNALTIW 159.94490203021624 98.0336_646.4;111.0418_499.5;112.0482_293.8;113.0559_146.9;127.0364_999.0;142.0603_440.7;156.0742_323.2;227.1985_170.4;377.1929_587.6 9 18 1213 1213_CNP0283543 0.6173904898079206 0.411899710925974 InChI=1S/C27H42O6/c1-14-5-10-27(32-13-14)15(2)21-20(33-27)11-18-16-6-9-26(31)12-19(28)22(29)23(30)25(26,4)17(16)7-8-24(18,21)3/h15-23,28-31H,1,5-13H2,2-4H3 1320.0;1256.0;808.0;708.0;708.0;1056.0;1056.0;1492.0;1244.0;1044.0 2 98.0336:[C]1[C][C][C]O[C]1[O];111.0418:[C]1[C]C(=[C])[C]O[C]1[O];112.0482:[C]1[C]C(=[C])[C]O[C]1[O];113.0559:[C]1[C]C(=[C])[C]O[C]1[O];142.0603:[C]1[C][C]([C]([C])[C]([C]1[O])[O])[O];156.0742:[C]1[C]C([C])([C]([C])[C]([C]1[O])[O])[O];186.0853:[C]([C])C1([C])[C]([C]([C]([C][C]1[O])[O])[O])[O];197.0793:[C]1[C][C][C][C]2[C]([C]([C]([C]C12[O])[O])[O])[O];199.0951:[C]1[C][C][C][C]2[C]([C]([C]([C]C12[O])[O])[O])[O];377.1929:[C]1[C][C]2[C]([C][C]C3([C][C]([C]([C](C23[C])[O])[O])[O])[O])[C]4[C][C]5[C]([C][C]([O])O5)C14[C] 462.298139064 CNP0181124 C27H42O6 98.0336:[C5H6O2]+;111.0418:[C6H8O2-H]+;112.0482:[C6H8O2]+;113.0559:[C6H8O2]+H+;142.0603:[C7H10O3]+;156.0742:[C8H12O3]+;186.0853:[C9H15O4-H]+;197.0793:[C10H15O4-2H]+;199.0951:[C10H15O4]+;377.1929:[C21H31O6-2H]+ UHFFFAOYSA QJHBFAPCBZSCME 157.6942937900859 98.0336_646.4;111.0418_499.5;112.0482_293.8;113.0559_146.9;142.0603_440.7;156.0742_323.2;186.0853_293.8;197.0793_152.8;199.0951_323.2;377.1929_587.6 10 18 1213 1213_CNP0181124 0.5278405360911755 0.411899710925974 InChI=1S/C27H42O6/c1-14-5-10-27(32-13-14)15(2)22-20(33-27)11-18-16-6-9-26(31)23(30)19(28)12-21(29)25(26,4)17(16)7-8-24(18,22)3/h15-23,28-31H,1,5-13H2,2-4H3 1320.0;1256.0;808.0;708.0;708.0;1056.0;1056.0;1492.0;1244.0;1044.0 2 98.0336:[C]1[C][C][C]O[C]1[O];111.0418:[C]1[C]C(=[C])[C]O[C]1[O];112.0482:[C]1[C]C(=[C])[C]O[C]1[O];113.0559:[C]1[C]C(=[C])[C]O[C]1[O];142.0603:[C]1[C][C]([C]([C])[C]([C]1[O])[O])[O];156.0742:[C]1[C][C]([C]([C])C([C])([C]1[O])[O])[O];186.0853:[C]([C])C1([C])[C]([C][C]([C]([C]1[O])[O])[O])[O];197.0793:[C]1[C][C][C][C]2[C]([C][C]([C](C12[O])[O])[O])[O];199.0951:[C]1[C][C][C][C]2[C]([C][C]([C](C12[O])[O])[O])[O];377.1929:[C]1[C][C]2[C]([C][C]C3([C]([C]([C][C](C23[C])[O])[O])[O])[O])[C]4[C][C]5[C]([C][C]([O])O5)C14[C] 462.298139064 CNP0255439 C27H42O6 98.0336:[C5H6O2]+;111.0418:[C6H8O2-H]+;112.0482:[C6H8O2]+;113.0559:[C6H8O2]+H+;142.0603:[C7H10O3]+;156.0742:[C8H12O3]+;186.0853:[C9H15O4-H]+;197.0793:[C10H15O4-2H]+;199.0951:[C10H15O4]+;377.1929:[C21H31O6-2H]+ UHFFFAOYSA LLALJIDXOPBDFG 157.6942937900859 98.0336_646.4;111.0418_499.5;112.0482_293.8;113.0559_146.9;142.0603_440.7;156.0742_323.2;186.0853_293.8;197.0793_152.8;199.0951_323.2;377.1929_587.6 10 18 1213 1213_CNP0255439 0.5278405360911755 0.3978952119449921 InChI=1S/C27H42O6/c1-19(14-17-32-22(4)28)12-15-26(5)20(2)13-16-27(21(3)8-7-9-23(26)27)18-33-25(30)11-10-24(29)31-6/h8,14,20,23H,7,9-13,15-18H2,1-6H3 696.0;1244.0;796.0;448.0;348.0;1291.0;1392.0;1392.0;1492.0 2 98.0336:[C]([C]=[C])OC([C])=O;111.0418:[C]([C]=[C][C])OC([C])=O;112.0482:[C]([C]=[C][C])OC([C])=O;113.0559:[C]([C]=[C][C])OC([C])=O;127.0364:[C]([C][C]O[C])C(=O)O[C];186.0853:[C]([C]C(=O)O[C])C(=O)O[C][C][C][C];197.0793:[C]([C]C(=O)O[C])C(=O)O[C][C]C([C])=[C];199.0951:[C]([C]C(=O)O[C])C(=O)O[C][C]C([C])=[C];377.1929:[C]([C]C(=O)O[C])C(=O)O[C][C]1[C][C][C]([C])C([C])([C][C][C]=[C][C]OC([C])=O)[C]1 462.2981390639999 CNP0133562 C27H42O6 98.0336:[C5H6O2]+;111.0418:[C6H8O2-H]+;112.0482:[C6H9O2-H]+;113.0559:[C6H9O2]+;127.0364:[C6H9O3-2H]+;186.0853:[C9H13O4]+H+;197.0793:[C10H13O4]+;199.0951:[C10H13O4+H]+H+;377.1929:[C21H31O6-2H]+ UHFFFAOYSA DYPBOQNNHXVBDA 152.33272271317196 98.0336_646.4;111.0418_499.5;112.0482_293.8;113.0559_146.9;127.0364_999.0;186.0853_293.8;197.0793_152.8;199.0951_323.2;377.1929_587.6 9 18 1213 1213_CNP0133562 0.8943178291248763 0.3916999507057709 InChI=1S/C27H42O6/c1-19(2)17-24(30)33-23-12-15-26(6,13-9-20(3)25(4,5)32-8)14-10-21(18-28)22(29)11-16-27(23,7)31/h10-12,15-17,20,23,28,31H,9,13-14,18H2,1-8H3 460.0;696.0;696.0;696.0;1044.0;960.0;696.0;1256.0;1056.0;1156.0;696.0;796.0 2 98.0336:C([C])([C])=[C]C(=O)[O];111.0418:[C]=[C]C(C(=[C])[C][O])=O;112.0482:C([C])([C])=[C]C(=O)O[C];113.0559:C([C])([C])=[C]C(=O)O[C];127.0364:[C]=[C][C]([C]([C])[O])O[C]=O;142.0603:[C](=[C]C([C][C][O])=O)[C]([C])[O];156.0742:C([C])([C])=[C]C(=O)O[C][C]([C])[O];186.0853:[C](=[C]C(C(=[C])[C][O])=O)C([C])([C][O])[O];197.0793:[C][C]=C([C][O])C([C]=[C]C([C])([C][O])[O])=O;199.0951:[C][C]=C([C][O])C([C]=[C]C([C])([C][O])[O])=O;227.1985:[C]([C][C]([C])C([C])([C])O[C])[C]([C])[C][C]=[C][C][O];301.14:[C]1[C]=[C]C([C]=[C]C([C])([C]([C]=[C][C]1[C])OC([C]=C([C])[C])=O)[O])=O 462.298139064 CNP0133665 C27H42O6 98.0336:[C5H7O2-H]+;111.0418:[C6H6O2]+H+;112.0482:[C6H8O2]+;113.0559:[C6H8O2]+H+;127.0364:[C6H7O3]+;142.0603:[C7H9O3]+H+;156.0742:[C8H12O3]+;186.0853:[C9H11O4+2H]+H+;197.0793:[C10H13O4]+;199.0951:[C10H13O4+H]+H+;227.1985:[C14H26O2]+H+;301.14:[C18H22O4-H]+ UHFFFAOYSA ZPAVYDHHQKCJNL 149.96088966728848 98.0336_646.4;111.0418_499.5;112.0482_293.8;113.0559_146.9;127.0364_999.0;142.0603_440.7;156.0742_323.2;186.0853_293.8;197.0793_152.8;199.0951_323.2;227.1985_170.4;301.14_120.5 12 18 1213 1213_CNP0133665 0.7988946390046895 0.3846245098655851 InChI=1S/C27H42O6/c1-23(2)9-8-22(33-23)26(5,31)21-7-11-27(32)16-12-18(28)17-13-19(29)20(30)14-24(17,3)15(16)6-10-25(21,27)4/h12,15,17,19-22,29-32H,6-11,13-14H2,1-5H3 1492.0;1056.0;1244.0;1144.0;1044.0;1756.0;1044.0;696.0;1492.0 2 98.0336:[C](=[C][C]=O)[C]([C])[O];111.0418:[C]1[C][C]([C]([C][C]1)[O])[O];112.0482:[C]1[C][C]([C]([C][C]1)[O])[O];113.0559:[C]1[C][C]([C]([C][C]1)[O])[O];127.0364:[C]([C][C]([C][O])[O])C([C])=O;142.0603:[C]1([C][C]([C]([C][C]1)[O])[O])[C]=O;156.0742:[C]1([C][C]([C]([C][C]1[C])[O])[O])[C]=O;227.1985:[C][C][C]([C]([C])[C])C([C])([C]([C])OC([C])([C])[C])[O];377.1929:[C]1[C][C]2C(=[C]C([C]3[C][C]([C]([C][C]23)[O])[O])=O)C4([C][C][C](C14[C])C([C])([C][O])[O])[O] 462.298139064 CNP0127410 C27H42O6 98.0336:[C5H4O2+H]+H+;111.0418:[C6H9O2-2H]+;112.0482:[C6H9O2-H]+;113.0559:[C6H9O2]+;127.0364:[C6H8O3-H]+;142.0603:[C7H9O3]+H+;156.0742:[C8H12O3]+;227.1985:[C14H25O2+H]+H+;377.1929:[C21H29O6]+ UHFFFAOYSA JWXMXJQGIRXWDG 147.25208308901156 98.0336_646.4;111.0418_499.5;112.0482_293.8;113.0559_146.9;127.0364_999.0;142.0603_440.7;156.0742_323.2;227.1985_170.4;377.1929_587.6 9 18 1213 1213_CNP0127410 0.7402164215942333 0.3524369988488757 InChI=1S/C27H42O6/c1-9-14(2)25(31)33-20-12-15(3)21-19(30)13-27(8)11-10-18(29)16(4)22(27)24(32-17(5)28)23(20)26(21,6)7/h14,18-20,22-24,29-30H,4,9-13H2,1-3,5-8H3 1144.0;1044.0;1244.0;1144.0;796.0;1392.0;1392.0;1392.0 2 98.0336:[C]([C])([C])C(=O)O[C];111.0418:[C]([C])([C])C(=O)O[C][C];112.0482:[C]([C])([C])C(=O)O[C][C];113.0559:[C]([C])[C]([C])C(=O)O[C];142.0603:C(=[C])([C][O])[C][C]OC([C])=O;156.0742:C(=[C])([C]([C])[O])[C][C]OC([C])=O;199.0951:[C]([C])[C]([C])C(=O)O[C][C][C]OC([C])=O;377.1929:C=1([C])[C][C]([C]2[C]([C](C(=[C])[C][O])[C]([C])[C][C](C1C2([C])[C])[O])OC([C])=O)O[C]=O 462.298139064 CNP0190438 C27H42O6 98.0336:[C5H7O2-H]+;111.0418:[C6H9O2-2H]+;112.0482:[C6H9O2-H]+;113.0559:[C6H10O2-H]+;142.0603:[C7H9O3]+H+;156.0742:[C8H11O3]+H+;199.0951:[C10H15O4]+;377.1929:[C21H29O6]+ UHFFFAOYSA JHDROULESJIQAM 134.9292125358132 98.0336_646.4;111.0418_499.5;112.0482_293.8;113.0559_146.9;142.0603_440.7;156.0742_323.2;199.0951_323.2;377.1929_587.6 8 18 1213 1213_CNP0190438 0.8291013908193938 0.3354557297528396 InChI=1S/C27H42O6/c1-19(14-17-32-25(30)13-12-24(29)31-6)8-10-22-20(2)9-11-23-26(4,18-33-21(3)28)15-7-16-27(22,23)5/h9,14,22-23H,7-8,10-13,15-18H2,1-6H3 696.0;796.0;696.0;696.0;972.0;1355.0;908.0;348.0;796.0;348.0 2 98.0336:[C]([C]=[C][C])O[C]=O;111.0418:[C]([C]=C([C])[C])O[C]=O;112.0482:[C]([C]=C([C])[C])O[C]=O;113.0559:[C]([C]=C([C])[C])O[C]=O;127.0364:[C]([C][C]=O)C(=O)O[C][C];142.0603:[C]([C][C]O[C])C(=O)O[C][C];156.0742:[C]([C][C]=O)C(=O)O[C][C]=[C][C];186.0853:[C]([C]C(=O)O[C])C(=O)O[C][C]=[C][C];197.0793:[C][C][C]=[C][C]OC([C][C]C(=O)O[C])=O;199.0951:[C]([C]C(=O)O[C])C(=O)O[C][C]=C([C])[C] 462.2981390639999 CNP0373302 C27H42O6 98.0336:[C5H6O2]+;111.0418:[C6H8O2-H]+;112.0482:[C6H8O2]+;113.0559:[C6H8O2]+H+;127.0364:[C6H6O3]+H+;142.0603:[C7H10O3]+;156.0742:[C8H9O3+2H]+H+;186.0853:[C9H13O4]+H+;197.0793:[C10H14O4-H]+;199.0951:[C10H15O4]+ UHFFFAOYSA JBKOFQXECNQYPG 128.42799593690165 98.0336_646.4;111.0418_499.5;112.0482_293.8;113.0559_146.9;127.0364_999.0;142.0603_440.7;156.0742_323.2;186.0853_293.8;197.0793_152.8;199.0951_323.2 10 18 1213 1213_CNP0373302 0.8624042963585603 0.3180111758313496 InChI=1S/C27H42O6/c1-14-7-10-26(32-13-14)15(2)21-22(33-26)23(30)27(31)19-6-5-16-11-17(28)12-20(29)25(16,4)18(19)8-9-24(21,27)3/h5,14-15,17-23,28-31H,6-13H2,1-4H3 1156.0;1056.0;1408.0;1308.0;808.0;1392.0;1392.0 2 98.0336:[C]1[C][C][C]O[C]1[O];111.0418:[C]1[C][C]([C][C]([C]1)[O])[O];112.0482:[C]1[C][C]([C][C]([C]1)[O])[O];113.0559:[C]1[C][C]([C])[C]O[C]1[O];156.0742:[C]1([C])[C][C]([C][O])OC1([C])O[C];186.0853:[C]1[C][C]([C])[C]O[C]1O[C][C]([C][O])[O];377.1929:[C]1[C]=C2[C][C]([C][C](C2([C])[C]3[C][C]C4([C])[C]5[C][C]([O])O[C]5[C](C4([C]13)[O])[O])[O])[O] 462.2981390639999 CNP0332907 C27H42O6 98.0336:[C5H7O2-H]+;111.0418:[C6H8O2-H]+;112.0482:[C6H8O2]+;113.0559:[C6H10O2-H]+;156.0742:[C8H12O3]+;186.0853:[C9H14O4]+;377.1929:[C21H29O6]+ UHFFFAOYSA POFBSVIXQGBRSP 121.74941244154483 98.0336_646.4;111.0418_499.5;112.0482_293.8;113.0559_146.9;156.0742_323.2;186.0853_293.8;377.1929_587.6 7 18 1213 1213_CNP0332907 0.523468978759642 0.3173486175612751 InChI=1S/C27H42O6/c1-13-5-6-27(32-12-13)14(2)24-22(33-27)9-17-15-7-19(28)18-8-20(29)21(30)11-25(18,3)16(15)10-23(31)26(17,24)4/h13-22,24,28-30H,5-12H2,1-4H3 1156.0;1056.0;1244.0;1144.0;808.0;1144.0;1144.0 2 98.0336:[C]1[C][C][C]O[C]1[O];111.0418:[C]1[C][C]([C]([C][C]1)[O])[O];112.0482:[C]1[C][C]([C]([C][C]1)[O])[O];113.0559:[C]1[C][C]([C])[C]O[C]1[O];142.0603:[C]1([C][C]([C]([C][C]1)[O])[O])[C][O];156.0742:[C]1([C][C]([C]([C][C]1)[O])[O])[C]([C])[O];377.1929:[C]12[C][C]([C]3[C][C]([C]([C]C3([C])[C]2[C]C(C4([C])[C]1[C][C]5[C]4[C][C]([O])O5)=O)[O])[O])[O] 462.298139064 CNP0401654 C27H42O6 98.0336:[C5H7O2-H]+;111.0418:[C6H9O2-2H]+;112.0482:[C6H9O2-H]+;113.0559:[C6H10O2-H]+;142.0603:[C7H11O3-H]+;156.0742:[C8H13O3-H]+;377.1929:[C21H29O6]+ UHFFFAOYSA HESWABSSQSZCQW 121.49575443761158 98.0336_646.4;111.0418_499.5;112.0482_293.8;113.0559_146.9;142.0603_440.7;156.0742_323.2;377.1929_587.6 7 18 1213 1213_CNP0401654 0.5211087125941813 0.3088971087787838 InChI=1S/C27H42O6/c1-16(7-6-9-23(2,3)31)17-8-10-26(32)22-14-19(28)18-13-20(29)21(30)15-25(18,5)27(22,33)12-11-24(17,26)4/h13-14,16-17,20-21,29-33H,6-12,15H2,1-5H3 1492.0;1044.0;1044.0;1144.0;1392.0;1244.0;796.0;1392.0;1492.0;696.0;1156.0 2 98.0336:[C]=[C][C]([C]([C])[O])[O];111.0418:[C]1=[C][C]([C]([C][C]1)[O])[O];112.0482:[C]1=[C][C]([C]([C][C]1)[O])[O];113.0559:[C]1=[C][C]([C]([C][C]1)[O])[O];127.0364:[C](=[C][C]([C]([C])[O])[O])[C]=O;142.0603:C1(=[C][C]([C]([C][C]1)[O])[O])[C]=O;156.0742:C1(=[C][C]([C]([C][C]1[C])[O])[O])[C]=O;197.0793:C1(=[C][C]([C]([C]C1([C])[C]([C])[O])[O])[O])[C]=O;199.0951:C1(=[C][C]([C]([C]C1([C])[C]([C])[O])[O])[O])[C]=O;227.1985:[C]([C][C]C([C])([C])[O])[C]([C])[C]1[C][C][C]([C]1[C])[O];301.14:[C]([C])C1(C2=[C]C(C3=[C][C][C]([C]C3([C])C2([C][C][C]1[C])[O])[O])=O)[O] 462.2981390639999 CNP0221261 C27H42O6 98.0336:[C5H7O2-H]+;111.0418:[C6H7O2]+;112.0482:[C6H7O2]+H+;113.0559:[C6H7O2+H]+H+;127.0364:[C6H7O3]+;142.0603:[C7H7O3+2H]+H+;156.0742:[C8H10O3+H]+H+;197.0793:[C10H13O4]+;199.0951:[C10H13O4+H]+H+;227.1985:[C14H26O2]+H+;301.14:[C18H22O4-H]+ UHFFFAOYSA FTLSNJYQNPACDY 118.26012529400386 98.0336_646.4;111.0418_499.5;112.0482_293.8;113.0559_146.9;127.0364_999.0;142.0603_440.7;156.0742_323.2;197.0793_152.8;199.0951_323.2;227.1985_170.4;301.14_120.5 11 18 1213 1213_CNP0221261 0.5480062745005247 0.290984153341883 InChI=1S/C27H42O6/c1-17(2)14-23(29)33-21-16-19(4)20(11-10-18(3)15-22(28)31-7)26(5)12-9-13-27(6,24(21)26)25(30)32-8/h15-17,20-21,24H,9-14H2,1-8H3 448.0;1044.0;796.0;448.0;348.0 2 98.0336:[C]([C])=[C]C(=O)O[C];111.0418:[C][C][C]=[C]C(=O)O[C];112.0482:C([C])([C])=[C]C(=O)O[C];113.0559:C([C])([C])=[C]C(=O)O[C];377.1929:[C]([C]C([C])=[C]C(=O)O[C])[C]1C([C])=[C][C]([C]([C]1[C])[C]([C])C(=O)O[C])OC([C])=O 462.298139064 CNP0147874 C27H42O6 98.0336:[C5H7O2-H]+;111.0418:[C6H8O2-H]+;112.0482:[C6H9O2-H]+;113.0559:[C6H9O2]+;377.1929:[C21H29O6]+ UHFFFAOYSA IZKRIZKDVGOMOE 111.40221599621606 98.0336_646.4;111.0418_499.5;112.0482_293.8;113.0559_146.9;377.1929_587.6 5 18 1213 1213_CNP0147874 0.8844994075233596 0.2659225520534619 InChI=1S/C27H42O6/c1-9-17(3)24(30)33-20-14-25(6,7)23-13-22(29)18(4)21(11-12-26(8,31)10-2)27(23,15-20)16-32-19(5)28/h9-10,20-23,29,31H,2,4,11-16H2,1,3,5-8H3 460.0;1244.0;796.0;696.0;696.0 2 98.0336:[C]([C])=C([C])C(=O)[O];111.0418:[C]([C])=C([C])C(=O)O[C];112.0482:[C]([C])=C([C])C(=O)O[C];113.0559:[C]([C])=C([C])C(=O)O[C];377.1929:[C]([C])=C([C])C(=O)O[C][C]C1([C]OC([C])=O)[C]([C][C][C]([C])[O])C(=[C])[C]([C][C]1)[O] 462.298139064 CNP0319477 C27H42O6 98.0336:[C5H7O2-H]+;111.0418:[C6H8O2-H]+;112.0482:[C6H8O2]+;113.0559:[C6H8O2]+H+;377.1929:[C21H31O6-2H]+ UHFFFAOYSA NTBUNIPLWOGODD 101.80747385002276 98.0336_646.4;111.0418_499.5;112.0482_293.8;113.0559_146.9;377.1929_587.6 5 18 1213 1213_CNP0319477 0.7293017708862117 0.2657327204855536 InChI=1S/C27H42O6/c1-14(25(32)33)5-6-21(29)15(2)24-23(31)13-19-17-12-22(30)20-11-16(28)7-9-26(20,3)18(17)8-10-27(19,24)4/h14-20,22,24,28,30H,5-13H2,1-4H3,(H,32,33) 1044.0;708.0;708.0;808.0;696.0;448.0;1244.0;796.0;696.0 2 98.0336:[C]([C])([C]=O)[C][C]=O;111.0418:[C]([C][C]([C])[C]=O)[C]=O;112.0482:[C]([C][C]([C])[C]=O)[C]=O;113.0559:[C]([C][C]([C])[C]=O)[C]=O;142.0603:[C]([C][C]C(=O)[O])C([C][C])=O;156.0742:[C]([C][C]([C])C(=O)[O])C([C][C])=O;186.0853:[C]([C][C]C(=O)[O])C([C]([C])[C][C]=O)=O;197.0793:[C]([C][C]([C])C(=O)[O])C([C]([C])[C][C]=O)=O;199.0951:[C]([C][C]([C])C(=O)[O])C([C]([C])[C][C]=O)=O 462.298139064 CNP0308826 C27H42O6 98.0336:[C5H5O2]+H+;111.0418:[C6H7O2]+;112.0482:[C6H7O2]+H+;113.0559:[C6H7O2+H]+H+;142.0603:[C7H10O3]+;156.0742:[C8H13O3-H]+;186.0853:[C9H11O4+2H]+H+;197.0793:[C10H14O4-H]+;199.0951:[C10H14O4]+H+ UHFFFAOYSA PZIRUHCJZBGLDY 101.73479753040829 98.0336_646.4;111.0418_499.5;112.0482_293.8;113.0559_146.9;142.0603_440.7;156.0742_323.2;186.0853_293.8;197.0793_152.8;199.0951_323.2 9 18 1213 1213_CNP0308826 0.4206395199257302 0.2645446319447295 InChI=1S/C27H42O6/c1-13-12-32-27(24(31)23(13)30)14(2)22-20(33-27)11-19-17-6-5-15-9-16(28)10-21(29)26(15,4)18(17)7-8-25(19,22)3/h5,13-14,16-24,28-31H,6-12H2,1-4H3 1068.0;1068.0;1068.0;1168.0;1168.0;1156.0;1068.0;1044.0;1244.0;796.0 2 98.0336:[C]([C])([C][O])[C][C][O];111.0418:[C]1([C])[C]O[C][C]([C]1)[O];112.0482:[C]1([C])[C]O[C][C]([C]1)[O];113.0559:[C]1([C])[C]O[C][C]([C]1)[O];127.0364:[C]1([C])[C]O[C]([C]([C]1)[O])[O];142.0603:[C]1[C]O[C]([C][C])[C]([C]1[O])[O];156.0742:[C]1([C])[C]OC([C][C])([C]([C]1)[O])[O];186.0853:[C]1[C]OC2([C]([C])[C][C]O2)[C]([C]1[O])[O];197.0793:[C]1[C]OC2([C]([C])[C][C]([C])O2)[C]([C]1[O])[O];199.0951:[C]1([C])[C]OC2([C]([C])[C][C]O2)[C]([C]1[O])[O] 462.2981390639999 CNP0306771 C27H42O6 98.0336:[C5H6O2]+;111.0418:[C6H7O2]+;112.0482:[C6H7O2]+H+;113.0559:[C6H7O2+H]+H+;127.0364:[C6H8O3-H]+;142.0603:[C7H11O3-H]+;156.0742:[C8H12O3]+;186.0853:[C9H13O4]+H+;197.0793:[C10H15O4-2H]+;199.0951:[C10H16O4-H]+ UHFFFAOYSA YKEDJRDTHURFJC 101.27994218956778 98.0336_646.4;111.0418_499.5;112.0482_293.8;113.0559_146.9;127.0364_999.0;142.0603_440.7;156.0742_323.2;186.0853_293.8;197.0793_152.8;199.0951_323.2 10 18 1213 1213_CNP0306771 0.5123477165645953 0.2614932827564223 InChI=1S/C28H38N4O2/c33-27-23-26(25-13-5-2-6-14-25)30-19-9-18-29-17-7-8-21-32(22-10-20-31-27)28(34)16-15-24-11-3-1-4-12-24/h1-6,11-16,26,29-30H,7-10,17-23H2,(H,31,33) 1070.0;1013.0;1013.0;710.0;2077.0;958.0;753.0 2 127.0364:[c]1[c][c][c]c([c]1)[C][C][C]=[N];142.0603:[c]1[c][c][c]c([c]1)[C][C][C]=N[C];156.0742:[c]1[c][c][c]c([c]1)[C][C][C]=N[C][C];186.0853:[c]1[c][c][c]c([c]1)[C]=[C]C([N][C][C][C])=O;215.0896:[c]([c])c([c][c])[C]=[C]C([N][C][C][C]N=[C][O])=O;227.1985:[C]([C][C][N][C][C][C])[C][N][C][C][C]N=C([C])[O];243.1185:[c]1[c][c][c]c([c]1)[C]=[C]C([N][C][C][C]N=C([C])[O])=O 462.299476456 CNP0262513 C28H38N4O2 127.0364:[C9H6N-H]+;142.0603:[C10H8N]+;156.0742:[C11H10N]+;186.0853:[C12H13NO-H]+;215.0896:[C12H13N2O2-2H]+;227.1985:[C12H24N3O]+H+;243.1185:[C14H16N2O2-H]+ UHFFFAOYSA ASBBGSDFHKCHMP 100.11174434287508 127.0364_999.0;142.0603_440.7;156.0742_323.2;186.0853_293.8;215.0896_352.6;227.1985_170.4;243.1185_129.3 7 18 1213 1213_CNP0262513 0.32138682758234993 0.2602842474988966 InChI=1S/C26H39FN2O4/c1-16(25(32)28-15-18-5-7-19(27)8-6-18)20-9-12-26(3)13-10-21(17(2)23(26)24(20)31)29-22(30)11-14-33-4/h5-8,16-17,20-21,23-24,31H,9-15H2,1-4H3,(H,28,32)(H,29,30) 1256.0;1837.0;1201.0;1101.0;1572.0;1772.0;1672.0;1380.0;1920.0;2020.0;796.0 2 98.0336:[C]([C]C(=N[C])[O])[O];111.0418:[c]([c][c][C][N])c([c])F;112.0482:[C]([C])([C][C][O])C(=[N])[O];113.0559:[C]([C])([C][C][O])C(=[N])[O];127.0364:[c]([c][c][C]N=[C][O])[c]F;142.0603:[c]([c][c][C]N=[C][O])c([c])F;156.0742:[c]([c][c][C]N=C([C][C])[O])[c]F;186.0853:[c]1[c]c([c][c][c]1)[C]N=C([C]([C])[C][C])[O];197.0793:[c]([c][c][C]N=C([C]([C])[C][C][O])[O])[c]F;199.0951:[c]([c][c][C]N=C([C]([C])[C][C][O])[O])[c]F;227.1985:[C]1[C][C]([C]([C])[C]C1([C])[C])N=C([C][C]O[C])[O] 462.289385948 CNP0042023 C26H39FN2O4 98.0336:[C4H6NO2-2H]+;111.0418:[C6H5FN]+H+;112.0482:[C5H8NO2-2H]+;113.0559:[C5H8NO2-H]+;127.0364:[C6H5FNO]+H+;142.0603:[C7H6FNO+2H]+H+;156.0742:[C8H9FNO+H]+H+;186.0853:[C12H14NO-2H]+;197.0793:[C10H12FNO2]+;199.0951:[C10H12FNO2+H]+H+;227.1985:[C13H23NO2+H]+H+ UHFFFAOYSA KXCDQVZBMCDCMY 99.64886962836212 98.0336_646.4;111.0418_499.5;112.0482_293.8;113.0559_146.9;127.0364_999.0;142.0603_440.7;156.0742_323.2;186.0853_293.8;197.0793_152.8;199.0951_323.2;227.1985_170.4 11 18 1213 1213_CNP0042023 0.3268789620576247 0.2486977390288555 InChI=1S/C27H42O6/c1-15(20(28)8-9-24(2,3)32)16-7-11-27(33)18-12-21(29)19-13-22(30)23(31)14-25(19,4)17(18)6-10-26(16,27)5/h12,15-17,19-20,23,28,31-33H,6-11,13-14H2,1-5H3 1492.0;1044.0;1044.0;1144.0;1392.0;1244.0;796.0;1044.0;796.0 2 98.0336:[C][C]C([C]([C])[O])=O;111.0418:[C]1[C]C([C]([C][C]1)[O])=O;112.0482:[C]1[C]C([C]([C][C]1)[O])=O;113.0559:[C]1[C]C([C]([C][C]1)[O])=O;127.0364:[C]([C]C([C]([C])[O])=O)[C]=O;142.0603:[C]1([C]C([C]([C][C]1)[O])=O)[C]=O;156.0742:[C]1([C]C([C]([C][C]1[C])[O])=O)[C]=O;227.1985:[C]([C][C]([C]([C])[C]([C])[C]([C])[C][C])[O])C([C])([C])[O];301.14:[C]1[C][C]2C(=[C]C([C]3[C]C([C]([C][C]23)[O])=O)=O)C4([C][C][C]C14[C])[O] 462.2981390639999 CNP0128673 C27H42O6 98.0336:[C5H7O2-H]+;111.0418:[C6H7O2]+;112.0482:[C6H7O2]+H+;113.0559:[C6H7O2+H]+H+;127.0364:[C6H7O3]+;142.0603:[C7H7O3+2H]+H+;156.0742:[C8H10O3+H]+H+;227.1985:[C14H27O2]+;301.14:[C18H22O4-H]+ UHFFFAOYSA GDSSFVCRVUQMRG 95.21301735119374 98.0336_646.4;111.0418_499.5;112.0482_293.8;113.0559_146.9;127.0364_999.0;142.0603_440.7;156.0742_323.2;227.1985_170.4;301.14_120.5 9 18 1213 1213_CNP0128673 0.5328082234421069 0.2424759716034425 InChI=1S/C27H42O6/c1-15(5-8-21(30)31)16-9-10-24(3)17-6-7-18-25(4,22(32)33)19(28)13-20(29)27(18)14-26(17,27)12-11-23(16,24)2/h15-20,28-29H,5-14H2,1-4H3,(H,30,31)(H,32,33) 1056.0;1244.0;1144.0;796.0;1056.0;1492.0;1392.0;1392.0;1392.0;1392.0 2 98.0336:[C]([C])[C]([C])C(=O)[O];111.0418:[C]([C][C][C][C])C(=O)[O];112.0482:[C]([C][C][C][C])C(=O)[O];113.0559:[C]([C][C]([C])[C])C(=O)[O];127.0364:[C]([C][C][O])[C]([C])C(=O)[O];142.0603:[C]([C])C([C])([C]([C])[O])C(=O)[O];156.0742:[C]([C][C])[C]C([C])([C][O])C(=O)[O];186.0853:[C]1([C])C([C])([C]([C][C]([C]1)[O])[O])C(=O)[O];197.0793:[C]1([C][C](C2([C][C]2)[C]C1([C])C(=O)[O])[O])[O];199.0951:[C]1([C])C([C])([C]([C][C]([C]1[C])[O])[O])C(=O)[O] 462.298139064 CNP0298461 C27H42O6 98.0336:[C5H6O2]+;111.0418:[C6H9O2-2H]+;112.0482:[C6H9O2-H]+;113.0559:[C6H10O2-H]+;127.0364:[C6H7O3]+;142.0603:[C7H11O3-H]+;156.0742:[C8H12O3]+;186.0853:[C9H13O4]+H+;197.0793:[C10H13O4]+;199.0951:[C10H15O4]+ UHFFFAOYSA PLBUBUFCNAFBIN 92.83103650913148 98.0336_646.4;111.0418_499.5;112.0482_293.8;113.0559_146.9;127.0364_999.0;142.0603_440.7;156.0742_323.2;186.0853_293.8;197.0793_152.8;199.0951_323.2 10 18 1213 1213_CNP0298461 0.4130187463198922 0.2423593526275365 InChI=1S/C27H42O6/c1-15(7-6-10-24(2,3)32)16-9-12-27(33)18-13-20(28)19-14-21(29)22(30)23(31)26(19,5)17(18)8-11-25(16,27)4/h7,13,16-17,19,21-23,29-33H,6,8-12,14H2,1-5H3 1492.0;1392.0;1492.0;1492.0;1244.0;1492.0;1156.0;960.0;1144.0;1392.0 2 98.0336:[C](=[C][C]=O)[C]([C])[O];111.0418:[C]([C])[C]([C]=[C][C]=O)[O];112.0482:[C]([C])[C]([C]=[C][C]=O)[O];113.0559:[C]([C])[C]([C])[C]([C][O])[O];127.0364:[C]1[C][C]([C]([C]([C]1)[O])[O])[O];142.0603:[C]=[C]C([C][C][C]([C][O])[O])=O;156.0742:[C]1([C][C][C]([C]([C]1[C])[O])[O])[C]=O;186.0853:[C]1([C][C]([C]([C]([C]1[C])[O])[O])[O])C([C])=O;197.0793:[C]1=[C]C([C]2[C][C]([C]([C]([C]2[C]1)[O])[O])[O])=O;199.0951:[C]([C])C1([C])[C]([C][C]([C]([C]1[O])[O])[O])[C]=O 462.2981390639999 CNP0248656 C27H42O6 98.0336:[C5H4O2+H]+H+;111.0418:[C6H6O2]+H+;112.0482:[C6H6O2+H]+H+;113.0559:[C6H10O2-H]+;127.0364:[C6H9O3-2H]+;142.0603:[C7H8O3+H]+H+;156.0742:[C8H10O3+H]+H+;186.0853:[C9H13O4]+H+;197.0793:[C10H11O4+H]+H+;199.0951:[C10H15O4]+ UHFFFAOYSA RQKPNNORGBQNHF 92.78638936187645 98.0336_646.4;111.0418_499.5;112.0482_293.8;113.0559_146.9;127.0364_999.0;142.0603_440.7;156.0742_323.2;186.0853_293.8;197.0793_152.8;199.0951_323.2 10 18 1213 1213_CNP0248656 0.5442127342234122 0.2294744297378041 InChI=1S/C27H42O6/c1-16(31-17(2)28)27(33-19(4)30)14-11-24-22-8-7-20-15-21(32-18(3)29)9-12-25(20,5)23(22)10-13-26(24,27)6/h16,20-24H,7-15H2,1-6H3 1144.0;1256.0;1156.0;796.0;1256.0;1156.0;1439.0;696.0;1392.0 2 98.0336:[C][C][C]([C])O[C]=O;111.0418:[C]([C])[C]([C])OC([C])=O;112.0482:[C]([C])[C]([C])OC([C])=O;113.0559:[C][C][C]([C])OC([C])=O;127.0364:[C]([C])([C]([C])OC([C])=O)[O];142.0603:[C]([C])[C]([C]([C])[O])OC([C])=O;156.0742:[C]([C])([C]([C])OC([C])=O)O[C][C];186.0853:[C]([C])[C]([C]([C])OC([C])=O)OC([C])=O;199.0951:[C]([C])([C]([C]([C])[C])OC([C])=O)OC([C])=O 462.2981390639999 CNP0009740 C27H42O6 98.0336:[C5H7O2-H]+;111.0418:[C6H9O2-2H]+;112.0482:[C6H9O2-H]+;113.0559:[C6H10O2-H]+;127.0364:[C6H9O3-2H]+;142.0603:[C7H11O3-H]+;156.0742:[C8H12O3]+;186.0853:[C9H14O4]+;199.0951:[C10H15O4]+ UHFFFAOYSA NNYJGPIGVZVGNC 87.85344388573543 98.0336_646.4;111.0418_499.5;112.0482_293.8;113.0559_146.9;127.0364_999.0;142.0603_440.7;156.0742_323.2;186.0853_293.8;199.0951_323.2 9 18 1213 1213_CNP0009740 0.5441899744267227 0.2294744297378041 InChI=1S/C27H42O6/c1-15(31-16(2)28)25-24(33-18(4)30)14-23-21-8-7-19-13-20(32-17(3)29)9-11-26(19,5)22(21)10-12-27(23,25)6/h15,19-25H,7-14H2,1-6H3 1144.0;1256.0;1156.0;796.0;1256.0;1156.0;1439.0;696.0;1392.0 2 98.0336:[C][C][C]([C])O[C]=O;111.0418:[C]([C])[C][C]OC([C])=O;112.0482:[C]([C])[C][C]OC([C])=O;113.0559:[C][C][C]([C])OC([C])=O;127.0364:[C]([C])([C][C]OC([C])=O)[O];142.0603:[C]([C])([C][C]([C])OC([C])=O)[O];156.0742:[C]([C])([C][C]OC([C])=O)O[C][C];186.0853:[C]([C])([C][C]([C])OC([C])=O)OC([C])=O;199.0951:[C]([C])([C][C]([C][C])OC([C])=O)OC([C])=O 462.298139064 CNP0283843 C27H42O6 98.0336:[C5H7O2-H]+;111.0418:[C6H9O2-2H]+;112.0482:[C6H9O2-H]+;113.0559:[C6H10O2-H]+;127.0364:[C6H9O3-2H]+;142.0603:[C7H11O3-H]+;156.0742:[C8H12O3]+;186.0853:[C9H14O4]+;199.0951:[C10H15O4]+ UHFFFAOYSA GWROZCCWWHOXLM 87.85344388573543 98.0336_646.4;111.0418_499.5;112.0482_293.8;113.0559_146.9;127.0364_999.0;142.0603_440.7;156.0742_323.2;186.0853_293.8;199.0951_323.2 9 18 1213 1213_CNP0283843 0.5725072201691418 0.2245892311907877 InChI=1S/C27H42O6/c1-23(2,31)27-13-20(30)26(5,33-27)22-19(32-27)12-17-21-16(7-9-25(17,22)4)24(3)8-6-15(28)10-14(24)11-18(21)29/h11,15-22,28-31H,6-10,12-13H2,1-5H3 1156.0;1492.0;1392.0;1392.0;1044.0;1044.0;1044.0;1244.0;796.0 2 98.0336:[C]1([C][C]O[C]1[C])[O];111.0418:[C]([C][C][O])=[C][C]([C])[O];112.0482:[C]([C][C][O])=[C][C]([C])[O];113.0559:[C]([C][C]([C])[O])=[C][C][O];142.0603:[C]1([C][C]2O[C][C]C1([C])O2)[O];156.0742:[C]1([C])[C]C2([C])[C]([C][C](O1)O2)[O];186.0853:[C]1([C]C2([C]([C])[O])O[C][C]C1([C])O2)[O];197.0793:[C]1([C])[C]C2([C])[C]([C]C([C]([C])[O])(O1)O2)[O];199.0951:[C]1([C]C2(C([C])([C])[O])O[C][C]C1([C])O2)[O] 462.2981390639999 CNP0431644 C27H42O6 98.0336:[C5H7O2-H]+;111.0418:[C6H8O2-H]+;112.0482:[C6H8O2]+;113.0559:[C6H9O2]+;142.0603:[C7H9O3]+H+;156.0742:[C8H11O3]+H+;186.0853:[C9H13O4]+H+;197.0793:[C10H15O4-2H]+;199.0951:[C10H16O4-H]+ UHFFFAOYSA MRLWFVNWHOFFJV 85.98316353723925 98.0336_646.4;111.0418_499.5;112.0482_293.8;113.0559_146.9;142.0603_440.7;156.0742_323.2;186.0853_293.8;197.0793_152.8;199.0951_323.2 9 18 1213 1213_CNP0431644 0.49197729528811196 0.2201464634675332 InChI=1S/C27H42O6/c1-9-17(3)24(30)33-21-15-27(16-32-19(5)28)20(13-14-26(8,31)10-2)18(4)11-12-22(27)25(6,7)23(21)29/h9-11,20-23,29,31H,2,12-16H2,1,3-8H3 460.0;796.0;696.0;696.0;1044.0;696.0;696.0;1144.0 2 98.0336:[C]([C])=C([C])C(=O)[O];111.0418:[C]([C])=C([C])C(=O)O[C];112.0482:[C]([C])=C([C])C(=O)O[C];113.0559:[C]([C])=C([C])C(=O)O[C];127.0364:C([C])(=[C])C(=O)O[C][C][O];142.0603:[C]([C])=C([C])C(=O)O[C][C][O];156.0742:[C]([C])=C([C])C(=O)O[C]([C])[C][O];243.1185:C([C])(=O)O[C][C]1[C][C]([C](C([C])([C])[C]1)[O])O[C]=O 462.298139064 CNP0171655 C27H42O6 98.0336:[C5H7O2-H]+;111.0418:[C6H8O2-H]+;112.0482:[C6H8O2]+;113.0559:[C6H8O2]+H+;127.0364:[C6H7O3]+;142.0603:[C7H10O3]+;156.0742:[C8H12O3]+;243.1185:[C12H17O5+H]+H+ UHFFFAOYSA NPSGFTYOQIQFJQ 84.28226620711727 98.0336_646.4;111.0418_499.5;112.0482_293.8;113.0559_146.9;127.0364_999.0;142.0603_440.7;156.0742_323.2;243.1185_129.3 8 18 1213 1213_CNP0171655 0.7999323701241728 0.2030568738532432 InChI=1S/C27H42O6/c1-7-31-24-26(5)12-8-11-25(4)20(27(6,30)15-19(32-24)23(25)26)10-9-16(2)13-18(28)22-17(3)14-21(29)33-22/h13-14,18-20,22-24,28,30H,7-12,15H2,1-6H3 348.0;808.0;908.0;1056.0;348.0;712.0;1044.0 2 98.0336:C1([C])=[C]C(=O)O[C]1;111.0418:C1([C])=[C]C(=O)O[C]1[C];112.0482:C1([C])=[C]C(=O)O[C]1[C];113.0559:C([C])([C])=[C][C]([C][O])[O];127.0364:C1([C])=[C]C(=O)O[C]1[C][O];142.0603:C1([C])=[C]C(=O)O[C]1[C]([C])[O];156.0742:[C][C]C([C])=[C][C]([C]O[C]=O)[O] 462.298139064 CNP0245026 C27H42O6 98.0336:[C5H5O2]+H+;111.0418:[C6H5O2+H]+H+;112.0482:[C6H5O2+2H]+H+;113.0559:[C6H9O2]+;127.0364:[C6H7O3]+;142.0603:[C7H8O3+H]+H+;156.0742:[C8H11O3]+H+ UHFFFAOYSA JEAJJMDKROSZQC 77.73957949503027 98.0336_646.4;111.0418_499.5;112.0482_293.8;113.0559_146.9;127.0364_999.0;142.0603_440.7;156.0742_323.2 7 18 1213 1213_CNP0245026 0.7408451442659777 0.1484343571216584 InChI=1S/C27H42O6/c1-24(2,32)10-9-23(31)27(5,33)22-7-6-16-15-12-19(28)18-13-20(29)21(30)14-26(18,4)17(15)8-11-25(16,22)3/h6,12,17-18,20-23,29-33H,7-11,13-14H2,1-5H3 1656.0;1244.0;1144.0;1044.0;1756.0;1044.0;696.0 2 98.0336:[C]([C][C][O])C([C])=O;111.0418:[C]1[C][C]([C]([C][C]1)[O])[O];112.0482:[C]1[C][C]([C]([C][C]1)[O])[O];113.0559:[C]1[C][C]([C]([C][C]1)[O])[O];127.0364:[C]([C][C]([C][O])[O])C([C])=O;142.0603:[C]1([C][C]([C]([C][C]1)[O])[O])[C]=O;156.0742:[C]1([C][C]([C]([C][C]1[C])[O])[O])[C]=O 462.298139064 CNP0156494 C27H42O6 98.0336:[C5H6O2]+;111.0418:[C6H9O2-2H]+;112.0482:[C6H9O2-H]+;113.0559:[C6H9O2]+;127.0364:[C6H8O3-H]+;142.0603:[C7H9O3]+H+;156.0742:[C8H12O3]+ UHFFFAOYSA ZYXLMHXQZHELAP 56.82754927859624 98.0336_646.4;111.0418_499.5;112.0482_293.8;113.0559_146.9;127.0364_999.0;142.0603_440.7;156.0742_323.2 7 18 1213 1213_CNP0156494 0.43251360126912775 0.1484343571216584 InChI=1S/C27H42O6/c1-24(2,32)10-9-23(31)27(5,33)17-8-11-25(3)15(17)6-7-16-18(25)12-20(28)19-13-21(29)22(30)14-26(16,19)4/h6,12,16-17,19,21-23,29-33H,7-11,13-14H2,1-5H3 1656.0;1244.0;1144.0;1044.0;1756.0;1044.0;696.0 2 98.0336:[C]([C][C][O])C([C])=O;111.0418:[C]1[C][C]([C]([C][C]1)[O])[O];112.0482:[C]1[C][C]([C]([C][C]1)[O])[O];113.0559:[C]1[C][C]([C]([C][C]1)[O])[O];127.0364:[C]([C][C]([C][O])[O])C([C])=O;142.0603:[C]1([C][C]([C]([C][C]1)[O])[O])[C]=O;156.0742:[C]1([C][C]([C]([C][C]1[C])[O])[O])[C]=O 462.2981390639999 CNP0269549 C27H42O6 98.0336:[C5H6O2]+;111.0418:[C6H9O2-2H]+;112.0482:[C6H9O2-H]+;113.0559:[C6H9O2]+;127.0364:[C6H8O3-H]+;142.0603:[C7H9O3]+H+;156.0742:[C8H12O3]+ UHFFFAOYSA DSUMGVHMUUADBM 56.82754927859624 98.0336_646.4;111.0418_499.5;112.0482_293.8;113.0559_146.9;127.0364_999.0;142.0603_440.7;156.0742_323.2 7 18 1213 1213_CNP0269549 0.45661085127795314 0.1484343571216584 InChI=1S/C27H42O6/c1-15(14-28)5-8-24(32)27(4,33)18-9-10-25(2)16(18)6-7-17-19(25)11-21(29)20-12-22(30)23(31)13-26(17,20)3/h6,11,15,17-18,20,22-24,28,30-33H,5,7-10,12-14H2,1-4H3 1656.0;1244.0;1144.0;1044.0;1756.0;1044.0;696.0 2 98.0336:[C]([C][C][O])C([C])=O;111.0418:[C]1[C][C]([C]([C][C]1)[O])[O];112.0482:[C]1[C][C]([C]([C][C]1)[O])[O];113.0559:[C]1[C][C]([C]([C][C]1)[O])[O];127.0364:[C]([C][C]([C][O])[O])C([C])=O;142.0603:[C]1([C][C]([C]([C][C]1)[O])[O])[C]=O;156.0742:[C]1([C][C]([C]([C][C]1[C])[O])[O])[C]=O 462.2981390639999 CNP0415846 C27H42O6 98.0336:[C5H6O2]+;111.0418:[C6H9O2-2H]+;112.0482:[C6H9O2-H]+;113.0559:[C6H9O2]+;127.0364:[C6H8O3-H]+;142.0603:[C7H9O3]+H+;156.0742:[C8H12O3]+ UHFFFAOYSA VGYHVIBSTDGROO 56.82754927859624 98.0336_646.4;111.0418_499.5;112.0482_293.8;113.0559_146.9;127.0364_999.0;142.0603_440.7;156.0742_323.2 7 18 1213 1213_CNP0415846 0.45640907549783605 0.1230470200060157 InChI=1S/C27H42O6/c1-14(7-8-21(32)33)15-11-20(31)27(6)23-16(28)12-18-24(2,3)19(30)9-10-25(18,4)22(23)17(29)13-26(15,27)5/h14-19,28-30H,7-13H2,1-6H3,(H,32,33) 1144.0;1244.0;1144.0;796.0;1044.0;696.0 2 98.0336:[C]([C][C][C])C(=O)[O];111.0418:[C]([C][C][C][C])C(=O)[O];112.0482:[C]([C][C][C][C])C(=O)[O];113.0559:[C]([C][C]([C])[C])C(=O)[O];142.0603:[C]([C][C][C][C][C]=O)C(=O)[O];156.0742:[C]([C][C]([C])[C][C][C]=O)C(=O)[O] 462.298139064 CNP0204265 C27H42O6 98.0336:[C5H7O2-H]+;111.0418:[C6H9O2-2H]+;112.0482:[C6H9O2-H]+;113.0559:[C6H10O2-H]+;142.0603:[C7H9O3]+H+;156.0742:[C8H12O3]+ UHFFFAOYSA WYUGOKWLBXFMGU 47.108100365504846 98.0336_646.4;111.0418_499.5;112.0482_293.8;113.0559_146.9;142.0603_440.7;156.0742_323.2 6 18 1213 1213_CNP0204265 0.4812589415576928 0.1196826081314213 InChI=1S/C27H42O6/c1-24(2,32)10-9-23(31)27(5,33)22-7-6-16-15-12-19(28)18-13-20(29)21(30)14-26(18,4)17(15)8-11-25(16,22)3/h6,18,20-23,29-33H,7-14H2,1-5H3 1492.0;1244.0;1144.0;1044.0;1044.0;696.0 2 98.0336:[C]([C][C][O])C([C])=O;111.0418:[C]1[C][C]([C]([C][C]1)[O])[O];112.0482:[C]1[C][C]([C]([C][C]1)[O])[O];113.0559:[C]1[C][C]([C]([C][C]1)[O])[O];142.0603:[C]1([C][C]([C]([C][C]1)[O])[O])[C]=O;156.0742:[C]1([C][C]([C]([C][C]1[C])[O])[O])[C]=O 462.298139064 CNP0421207 C27H42O6 98.0336:[C5H7O2-H]+;111.0418:[C6H9O2-2H]+;112.0482:[C6H9O2-H]+;113.0559:[C6H9O2]+;142.0603:[C7H9O3]+H+;156.0742:[C8H12O3]+ UHFFFAOYSA AEFMTBQZWMUASH 45.82004761744528 98.0336_646.4;111.0418_499.5;112.0482_293.8;113.0559_146.9;142.0603_440.7;156.0742_323.2 6 18 1213 1213_CNP0421207 0.41009417359001105 0.1001763802673218 InChI=1S/C28H38N4O2/c1-18(14-21-15-19-6-3-4-8-25(19)32-21)22-16-24-23(28(34)10-5-7-20(22)17-28)9-11-27(24,33)12-13-31-26(29)30-2/h3-8,15,20,22-24,32-34H,1,9-14,16-17H2,2H3,(H3,29,30,31) 1201.0;1101.0;960.0;348.0 2 112.0482:[C]([C][C][O])[N]C(=[N])[N];113.0559:[C]([C][C][O])[N]C(=[N])[N];142.0603:[c]1[c][c]c2[c]c([C][C])nc2[c]1;156.0742:[c]1[c][c]c2[c]c([C][C]=[C])nc2[c]1 462.299476456 CNP0255622 C28H38N4O2 112.0482:[C4H8N3O-2H]+;113.0559:[C4H8N3O-H]+;142.0603:[C10H8N]+;156.0742:[C11H10N]+ UHFFFAOYSA HMJPSFIAIIJVKC 38.35215981382776 112.0482_293.8;113.0559_146.9;142.0603_440.7;156.0742_323.2 4 18 1213 1213_CNP0255622 0.27300184586942394 0.0876631075162837 InChI=1S/C27H42O6/c1-14(7-8-21(32)33)15-11-20(31)27(6)23-16(28)12-18-24(2,3)19(30)9-10-25(18,4)22(23)17(29)13-26(15,27)5/h14-16,18-20,28,30-31H,7-13H2,1-6H3,(H,32,33) 1144.0;1244.0;1144.0;796.0;1144.0 2 98.0336:[C]([C][C][C])C(=O)[O];111.0418:[C]([C][C][C][C])C(=O)[O];112.0482:[C]([C][C][C][C])C(=O)[O];113.0559:[C]([C][C]([C])[C])C(=O)[O];142.0603:[C]([C][C][C][C][C][O])C(=O)[O] 462.298139064 CNP0302256 C27H42O6 98.0336:[C5H7O2-H]+;111.0418:[C6H9O2-2H]+;112.0482:[C6H9O2-H]+;113.0559:[C6H10O2-H]+;142.0603:[C7H11O3-H]+ UHFFFAOYSA DPRVTGUHOBXEIW 33.56149923035309 98.0336_646.4;111.0418_499.5;112.0482_293.8;113.0559_146.9;142.0603_440.7 5 18 1213 1213_CNP0302256 0.49853989985194364 1.0 InChI=1S/C29H46O7/c1-7-8-9-10-11-15-23(30)34-22-16-17-28(5)26(35-28)25(31)24-21(4)27(32)36-29(24,33-6)18-19(2)13-12-14-20(22)3/h13,20,22,25-26,31H,7-12,14-18H2,1-6H3 1244.0;908.0;796.0;1156.0;1244.0;908.0;696.0;1244.0;1144.0;696.0;796.0;1044.0;1044.0;1044.0;696.0;1044.0;1044.0;1244.0;1044.0;1756.0;696.0;696.0;1856.0;2120.0;796.0;1044.0;1044.0;348.0;348.0;348.0;348.0;1056.0 2 83.0105:[C]([C])C(=O)O[C];98.0345:[C]([C])[C][C]C(=O)[O];99.0372:[C]1([C][O])C([C])([C])O1;110.0333:C1([C])=[C][C]([C])OC1=O;111.0407:[C]([C])[C][C]C(=O)O[C];112.0491:[C]([C])[C][C][C]C(=O)[O];127.0365:C1([C])=[C][C](O[C])OC1=O;139.0726:[C]([C])[C][C][C][C]C(=O)O[C];140.0815:[C]([C])[C][C][C][C]C(=O)O[C];141.0517:C1([C])=[C]C([C])(O[C])OC1=O;142.0598:C1([C])=[C]C([C])(O[C])OC1=O;155.0679:[C]([C][C]OC([C])=O)C1([C])[C]O1;156.0721:[C]([C][C]OC([C])=O)C1([C])[C]O1;170.0914:[C]([C])C(=O)O[C][C][C]C1([C])[C]O1;171.0624:C1([C])=C([C][O])C([C])(O[C])OC1=O;183.1004:[C]([C])[C]C(=O)O[C][C][C]C1([C])[C]O1;186.0867:[C]([C][C]OC([C])=O)C1([C])[C]([C][O])O1;188.1044:[C]([C][C]OC([C])=O)C1([C])[C]([C][O])O1;200.1021:[C]([C])C(=O)O[C][C][C]C1([C])[C]([C][O])O1;215.0865:[C]([C]C([C])(O[C])O[C]=O)([C]1C([C])([C])O1)[O];227.0898:C1([C])=C([C]([C]2C([C])([C])O2)[O])[C](O[C])OC1=O;227.2004:[C]([C])[C][C][C][C][C]C(=O)O[C]([C])[C]([C])[C][C];230.1124:[C]([C])C1([C])[C]([C]([C]C([C])(O[C])O[C]=O)[O])O1;243.1195:[C]([C])[C]C([C][C]([C]1C([C])([C])O1)[O])(O[C])O[C]=O;253.1045:[C]([C])C1([C])[C]([C](C2=C([C])C(=O)OC2([C])O[C])[O])O1;381.1885:[C]([C])[C][C][C][C]C(=O)O[C][C][C]C1([C])[C]([C](C2=C([C])C(=O)O[C]2O[C])[O])O1;382.1935:[C]([C])[C][C][C][C]C(=O)O[C][C][C]C1([C])[C]([C](C2=C([C])C(=O)O[C]2O[C])[O])O1;421.2197:[C]=1[C][C][C]([C])[C]([C][C]C2([C])[C]([C](C3=C([C])C(=O)OC3([C]C1[C])O[C])[O])O2)OC([C])=O;422.22:[C]=1[C][C][C]([C])[C]([C][C]C2([C])[C]([C](C3=C([C])C(=O)OC3([C]C1[C])O[C])[O])O2)OC([C])=O;435.2344:[C]=1[C][C][C]([C])[C]([C][C]C2([C])[C]([C](C3=C([C])C(=O)OC3([C]C1[C])O[C])[O])O2)OC([C][C])=O;449.2441:[C]([C])[C]C(=O)O[C]1[C][C]C2([C])[C]([C](C3=C([C])C(=O)OC3([C]C([C])=[C][C][C][C]1[C])O[C])[O])O2;463.294:[C]([C])[C][C][C][C]C(=O)O[C]1[C][C]C2([C])[C]([C](C(=[C][C])C([C]C([C])=[C][C][C][C]1[C])(O[C])[O])[O])O2 506.3243538119999 CNP0107662 C29H46O7 83.0105:[C4H5O2-2H]+;98.0345:[C5H8O2-2H]+;99.0372:[C5H8O2-H]+;110.0333:[C6H4O2+H]+H+;111.0407:[C6H9O2-2H]+;112.0491:[C6H10O2-2H]+;127.0365:[C6H6O3]+H+;139.0726:[C8H13O2-2H]+;140.0815:[C8H13O2-H]+;141.0517:[C7H8O3]+H+;142.0598:[C7H8O3+H]+H+;155.0679:[C8H11O3]+;156.0721:[C8H11O3]+H+;170.0914:[C9H13O3]+H+;171.0624:[C8H10O4]+H+;183.1004:[C10H15O3]+;186.0867:[C9H13O4]+H+;188.1044:[C9H13O4+2H]+H+;200.1021:[C10H15O4]+H+;215.0865:[C10H13O5+H]+H+;227.0898:[C11H14O5]+H+;227.2004:[C14H26O2]+H+;230.1124:[C11H15O5+2H]+H+;243.1195:[C12H16O5+2H]+H+;253.1045:[C13H18O5-H]+;381.1885:[C20H29O7]+;382.1935:[C20H29O7]+H+;421.2197:[C23H33O7]+;422.22:[C23H33O7]+H+;435.2344:[C24H35O7]+;449.2441:[C25H37O7]+;463.294:[C27H43O6]+ UHFFFAOYSA YSRUKWIOXRIYRC 646.0007721184737 83.0105_162.1;98.0345_229.3;99.0372_78.6;110.0333_116.3;111.0407_262.0;112.0491_524.1;127.0365_163.8;139.0726_127.7;140.0815_65.5;141.0517_75.3;142.0598_999.0;155.0679_491.3;156.0721_158.9;170.0914_126.1;171.0624_802.5;183.1004_88.4;186.0867_106.5;188.1044_72.1;200.1021_163.8;215.0865_88.4;227.0898_122.8;227.2004_212.9;230.1124_103.2;243.1195_474.9;253.1045_73.7;381.1885_360.3;382.1935_83.5;421.2197_835.2;422.22_212.9;435.2344_132.7;449.2441_73.7;463.294_78.6 32 37 1215 1215_CNP0107662 1.0 0.986738806879965 InChI=1S/C31H42N2O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-22-28(34)37-23(2)24-18-16-20-26-29(24)32-27-21-17-19-25(31(35)36)30(27)33-26/h16-21,23H,3-15,22H2,1-2H3,(H,35,36) 1224.0;896.0;796.0;1572.0;1572.0;896.0;1572.0;1572.0;896.0;1572.0;1672.0;1584.0;1584.0;1684.0;1584.0;1684.0;1684.0;1784.0;1672.0;1572.0;696.0;1674.0;1672.0;460.0;448.0;1572.0;348.0;348.0;348.0;348.0;1191.0 2 83.0105:[c]([c])[c]C(=O)[O];98.0345:[C]([C])C(=O)O[C][C];99.0372:[C]([C])C(=O)O[C][C];110.0333:[c]([c])[c][C]([C])O[C]=O;111.0407:[C]([C])([c][c])OC([C])=O;112.0491:[C]([C])[C]C(=O)O[C][C];127.0365:[c]1[c][c]c2c([c]1)n[c][c]n2;139.0726:[C]([C])[C]C(=O)O[C]([C])[c][c];140.0815:[C]([C])[C][C][C]C(=O)O[C][C];141.0517:[c]1[c][c]c2c([c]1)nc([c])[c]n2;142.0598:[c]1[c][c]c2c([c]1)nc([c])[c]n2;155.0679:[c]1[c][c]c2c(c1[C][C])n[c][c]n2;156.0721:[c]1[c][c]c2c(c1[C][C])n[c][c]n2;170.0914:[c]1[c][c]c2c(c1[C][C])nc([c])[c]n2;171.0624:[c]1[c][c]c2c(c1[C]([C])[O])n[c][c]n2;183.1004:[c]1[c][c]c2c(c1[C][C])nc([c][c])[c]n2;186.0867:[c]1[c][c]c2c(c1[C]([C])[O])nc([c])[c]n2;200.1021:[c]1[c][c]c2c(c1[C]([C])[O])nc([c][c])[c]n2;215.0865:[c]1[c][c]c2c(c1[C]([C])OC([C])=O)n[c][c]n2;227.0898:[c]1[c][c]c2c(c1[C]([C])OC([C][C])=O)n[c][c]n2;227.2004:[C]([C])[C][C][C][C][C][C][C][C][C]C(=O)O[C][C];230.1124:[C]([C])[C][C][C]C(=O)O[C]([C])c1[c][c][c][c]c1[n];243.1195:[C]([C])[C]C(=O)O[C]([C])c1[c][c][c]c2c1n[c][c]n2;253.1045:[c]1[c][c]c2c(c1[C][C])nc3[c][c][c]c(c3n2)C(=O)[O];381.1885:[C]([C])[C][C][C][C]C(=O)O[C]([C])c1[c][c][c]c2c1nc3[c][c][c]c(c3n2)C(=O)[O];382.1935:[C]([C])[C][C][C][C][C][C][C]C(=O)O[C]([C])[c]c1[c]nc2c([c][c][c]c2n1)C(=O)[O];421.2197:[C]([C])[C][C][C][C][C][C][C]C(=O)O[C]([C])c1[c][c][c]c2c1nc3[c][c][c]c(c3n2)C(=O)[O];422.22:[C]([C])[C][C][C][C][C][C][C]C(=O)O[C]([C])c1[c][c][c]c2c1nc3[c][c][c]c(c3n2)C(=O)[O];435.2344:[C]([C])[C][C][C][C][C][C][C][C]C(=O)O[C]([C])c1[c][c][c]c2c1nc3[c][c][c]c(c3n2)C(=O)[O];449.2441:[C]([C])[C][C][C][C][C][C][C][C][C]C(=O)O[C]([C])c1[c][c][c]c2c1nc3[c][c][c]c(c3n2)C(=O)[O];463.294:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C]O[C]([C])c1[c][c][c]c2c1nc3[c][c][c]c(c3n2)C(=O)[O] 506.314457824 CNP0218948 C31H42N2O4 83.0105:[C4H3O2]+;98.0345:[C5H8O2-2H]+;99.0372:[C5H8O2-H]+;110.0333:[C6H6O2]+;111.0407:[C6H7O2]+;112.0491:[C6H10O2-2H]+;127.0365:[C8H3N2]+;139.0726:[C8H11O2]+;140.0815:[C8H14O2-2H]+;141.0517:[C9H4N2]+H+;142.0598:[C9H4N2+H]+H+;155.0679:[C10H7N2]+;156.0721:[C10H7N2]+H+;170.0914:[C11H8N2+H]+H+;171.0624:[C10H7N2O]+;183.1004:[C12H9N2+H]+H+;186.0867:[C11H8N2O+H]+H+;200.1021:[C12H9N2O+2H]+H+;215.0865:[C12H9N2O2+H]+H+;227.0898:[C13H11N2O2]+;227.2004:[C14H26O2]+H+;230.1124:[C14H17NO2-H]+;243.1195:[C14H13N2O2+H]+H+;253.1045:[C15H11N2O2+H]+H+;381.1885:[C22H23N2O4+H]+H+;382.1935:[C22H26N2O4]+;421.2197:[C25H29N2O4]+;422.22:[C25H29N2O4]+H+;435.2344:[C26H31N2O4]+;449.2441:[C27H33N2O4]+;463.294:[C29H37N2O3+H]+H+ UHFFFAOYSA RNSGHLAVGOHUMX 637.4340311237189 83.0105_162.1;98.0345_229.3;99.0372_78.6;110.0333_116.3;111.0407_262.0;112.0491_524.1;127.0365_163.8;139.0726_127.7;140.0815_65.5;141.0517_75.3;142.0598_999.0;155.0679_491.3;156.0721_158.9;170.0914_126.1;171.0624_802.5;183.1004_88.4;186.0867_106.5;200.1021_163.8;215.0865_88.4;227.0898_122.8;227.2004_212.9;230.1124_103.2;243.1195_474.9;253.1045_73.7;381.1885_360.3;382.1935_83.5;421.2197_835.2;422.22_212.9;435.2344_132.7;449.2441_73.7;463.294_78.6 31 37 1215 1215_CNP0218948 0.6801542847265335 0.9813706265533853 InChI=1S/C31H42N2O4/c1-22(2)16-12-10-8-6-4-5-7-9-11-13-21-28(34)37-23(3)24-17-14-19-26-29(24)32-27-20-15-18-25(31(35)36)30(27)33-26/h14-15,17-20,22-23H,4-13,16,21H2,1-3H3,(H,35,36) 1224.0;896.0;796.0;1572.0;1572.0;896.0;1572.0;1572.0;896.0;1572.0;1672.0;1584.0;1584.0;1684.0;1584.0;1684.0;1684.0;1784.0;1672.0;1572.0;696.0;1674.0;1672.0;460.0;448.0;1572.0;348.0;348.0;348.0;348.0;1584.0 2 83.0105:[c]([c])[c]C(=O)[O];98.0345:[C]([C])C(=O)O[C][C];99.0372:[C]([C])C(=O)O[C][C];110.0333:[c]([c])[c][C]([C])O[C]=O;111.0407:[C]([C])([c][c])OC([C])=O;112.0491:[C]([C])[C]C(=O)O[C][C];127.0365:[c]1[c][c]c2c([c]1)n[c][c]n2;139.0726:[C]([C])[C]C(=O)O[C]([C])[c][c];140.0815:[C]([C])[C][C][C]C(=O)O[C][C];141.0517:[c]1[c][c]c2c([c]1)nc([c])[c]n2;142.0598:[c]1[c][c]c2c([c]1)nc([c])[c]n2;155.0679:[c]1[c][c]c2c(c1[C][C])n[c][c]n2;156.0721:[c]1[c][c]c2c(c1[C][C])n[c][c]n2;170.0914:[c]1[c][c]c2c(c1[C][C])nc([c])[c]n2;171.0624:[c]1[c][c]c2c(c1[C]([C])[O])n[c][c]n2;183.1004:[c]1[c][c]c2c(c1[C][C])nc([c][c])[c]n2;186.0867:[c]1[c][c]c2c(c1[C]([C])[O])nc([c])[c]n2;200.1021:[c]1[c][c]c2c(c1[C]([C])[O])nc([c][c])[c]n2;215.0865:[c]1[c][c]c2c(c1[C]([C])OC([C])=O)n[c][c]n2;227.0898:[c]1[c][c]c2c(c1[C]([C])OC([C][C])=O)n[c][c]n2;227.2004:[C]([C][C][C][C][C])[C][C][C][C][C]C(=O)O[C][C];230.1124:[C]([C])[C][C][C]C(=O)O[C]([C])c1[c][c][c][c]c1[n];243.1195:[C]([C])[C]C(=O)O[C]([C])c1[c][c][c]c2c1n[c][c]n2;253.1045:[c]1[c][c]c2c(c1[C][C])nc3[c][c][c]c(c3n2)C(=O)[O];381.1885:[C]([C])[C][C][C][C]C(=O)O[C]([C])c1[c][c][c]c2c1nc3[c][c][c]c(c3n2)C(=O)[O];382.1935:[C]([C][C])[C][C][C][C][C]C(=O)O[C]([C])c([c])c1[c]nc2c([c][c][c]c2n1)C(=O)[O];421.2197:[C]([C][C][C])[C][C][C][C][C]C(=O)O[C]([C])c1[c][c][c]c2c1nc3[c][c][c]c(c3n2)C(=O)[O];422.22:[C]([C][C][C])[C][C][C][C][C]C(=O)O[C]([C])c1[c][c][c]c2c1nc3[c][c][c]c(c3n2)C(=O)[O];435.2344:[C]([C][C][C][C])[C][C][C][C][C]C(=O)O[C]([C])c1[c][c][c]c2c1nc3[c][c][c]c(c3n2)C(=O)[O];449.2441:[C]([C][C][C][C][C])[C][C][C][C][C]C(=O)O[C]([C])c1[c][c][c]c2c1nc3[c][c][c]c(c3n2)C(=O)[O];463.294:[C]([C][C][C][C][C][C][C]([C])[C])[C][C][C][C][C]C(=O)O[C]([C])c([c])c1[c]nc2c([c][c][c]c2n1)[C]=O 506.314457824 CNP0215700 C31H42N2O4 83.0105:[C4H3O2]+;98.0345:[C5H8O2-2H]+;99.0372:[C5H8O2-H]+;110.0333:[C6H6O2]+;111.0407:[C6H7O2]+;112.0491:[C6H10O2-2H]+;127.0365:[C8H3N2]+;139.0726:[C8H11O2]+;140.0815:[C8H14O2-2H]+;141.0517:[C9H4N2]+H+;142.0598:[C9H4N2+H]+H+;155.0679:[C10H7N2]+;156.0721:[C10H7N2]+H+;170.0914:[C11H8N2+H]+H+;171.0624:[C10H7N2O]+;183.1004:[C12H9N2+H]+H+;186.0867:[C11H8N2O+H]+H+;200.1021:[C12H9N2O+2H]+H+;215.0865:[C12H9N2O2+H]+H+;227.0898:[C13H11N2O2]+;227.2004:[C14H26O2]+H+;230.1124:[C14H17NO2-H]+;243.1195:[C14H13N2O2+H]+H+;253.1045:[C15H11N2O2+H]+H+;381.1885:[C22H23N2O4+H]+H+;382.1935:[C22H25N2O4]+H+;421.2197:[C25H29N2O4]+;422.22:[C25H29N2O4]+H+;435.2344:[C26H31N2O4]+;449.2441:[C27H33N2O4]+;463.294:[C29H38N2O3]+H+ UHFFFAOYSA SMVNSSOKBDSFTH 633.9661824878772 83.0105_162.1;98.0345_229.3;99.0372_78.6;110.0333_116.3;111.0407_262.0;112.0491_524.1;127.0365_163.8;139.0726_127.7;140.0815_65.5;141.0517_75.3;142.0598_999.0;155.0679_491.3;156.0721_158.9;170.0914_126.1;171.0624_802.5;183.1004_88.4;186.0867_106.5;200.1021_163.8;215.0865_88.4;227.0898_122.8;227.2004_212.9;230.1124_103.2;243.1195_474.9;253.1045_73.7;381.1885_360.3;382.1935_83.5;421.2197_835.2;422.22_212.9;435.2344_132.7;449.2441_73.7;463.294_78.6 31 37 1215 1215_CNP0215700 0.6779306043469797 0.8576643770066091 InChI=1S/C31H42N2O4/c1-2-3-5-10-25-26(14-16-30(34)32-17-8-9-18-32)24(23-11-15-28-29(21-23)37-22-36-28)12-13-27(25)31(35)33-19-6-4-7-20-33/h11-16,21,24-27H,2-10,17-20,22H2,1H3 405.0;1224.0;305.0;348.0;1324.0;348.0;1224.0;1168.0;1324.0;1516.0;2120.0;1920.0;2020.0;1516.0;1616.0;1492.0;796.0;753.0;853.0 2 83.0105:c1([c])[c]O[C]O1;98.0345:c1([c])c([c])O[C]O1;110.0333:[c]([c])c1c([c])O[C]O1;111.0407:[c]([c])c1c([c])O[C]O1;116.0699:[C]=[C][C]c1[c][c][c][c][c]1;186.0867:[C]1[C][C]N([C]1)C([C]=[C][C][C]([C]=[C])[c])=O;188.1044:[C]1[C][C]N([C]1)C([C]=[C][C][C]([C]=[C])[c])=O;200.1021:[C]1[C][C]N([C]1)C([C]=[C][C][C]([C]=[C])[c][c])=O;243.1195:[C]1[C][C]N([C]1)C([C]=[C][C][C]c2[c][c]c([c][c]2)[O])=O;253.1045:[C]1[C][C]N([C]1)C([C]=[C][C][C]c2[c][c][c]c([c]2)O[C])=O;259.1144:[C](=[C][C]c1[c][c]c2c([c]1)O[C]O2)[C]C(N([C][C])[C])=O;287.1459:[C]1[C][C][C]N([C]1)C([C][C]=[C][C]c2[c][c]c3c([c]2)O[C]O3)=O;381.1885:[C]1[C][C]N([C]1)C([C]=[C][C]2[C]([C]=[C][C]([C]2[C][C])[C]=O)c3[c][c]c4c([c]3)O[C]O4)=O;382.1935:[C]1[C][C]N([C]1)C([C]=[C][C]2[C]([C]=[C][C]([C]2[C][C])[C]=O)c3[c][c]c4c([c]3)O[C]O4)=O;421.2197:[C]([C])[C][C][C][C]1[C]([C]=[C]C(N2[C][C][C][C]2)=O)[C]([C]=[C][C]1[C]=O)c3[c][c]c4c([c]3)O[C]O4;422.22:[C]([C])[C][C][C][C]1[C]([C]=[C]C(N2[C][C][C][C]2)=O)[C]([C]=[C][C]1[C]=O)c3[c][c]c4c([c]3)O[C]O4;435.2344:[C]1[C][C][C]N([C]1)C([C]2[C]=[C][C](c3[c][c]c4c([c]3)O[C]O4)[C]([C]=[C]C(N5[C][C][C][C]5)=O)[C]2)=O;449.2441:[C]1[C][C][C]N([C]1)C([C]2[C]=[C][C](c3[c][c]c4c([c]3)O[C]O4)[C]([C]=[C]C(N5[C][C][C][C]5)=O)[C]2[C])=O;463.294:[C]([C])[C][C][C]1[C]([C]=[C]C(N2[C][C][C][C]2)=O)[C]([C]=[C][C]1C(N3[C][C][C][C][C]3)=O)c4[c][c]c([c][c]4)[O] 506.314457824 CNP0283001 C31H42N2O4 83.0105:[C4H3O2]+;98.0345:[C5H4O2+H]+H+;110.0333:[C6H5O2]+H+;111.0407:[C6H5O2+H]+H+;116.0699:[C9H6+H]+H+;186.0867:[C12H14NO-2H]+;188.1044:[C12H14NO]+;200.1021:[C13H15NO-H]+;243.1195:[C15H15NO2+H]+H+;253.1045:[C16H17NO2-2H]+;259.1144:[C15H15NO3+H]+H+;287.1459:[C17H19NO3+H]+H+;381.1885:[C23H25NO4+H]+H+;382.1935:[C23H25NO4+2H]+H+;421.2197:[C26H32NO4-H]+;422.22:[C26H32NO4]+;435.2344:[C26H31N2O4]+;449.2441:[C27H33N2O4]+;463.294:[C29H37N2O3+H]+H+ UHFFFAOYSA VUFKHUAQGORHEN 554.0518497647793 83.0105_162.1;98.0345_229.3;110.0333_116.3;111.0407_262.0;116.0699_65.5;186.0867_106.5;188.1044_72.1;200.1021_163.8;243.1195_474.9;253.1045_73.7;259.1144_311.2;287.1459_245.7;381.1885_360.3;382.1935_83.5;421.2197_835.2;422.22_212.9;435.2344_132.7;449.2441_73.7;463.294_78.6 19 37 1215 1215_CNP0283001 0.6569797283326084 0.8057039891984578 InChI=1S/C29H46O7/c1-16(30)23-18(32)13-20-27(5)12-9-19-26(3,4)10-8-11-29(19,15-36-17(2)31)21(27)14-22(33)28(20,6)24(23)25(34)35-7/h18-24,32-33H,8-15H2,1-7H3 1244.0;1144.0;796.0;1592.0;1244.0;1144.0;796.0;1492.0;1392.0;1056.0;1156.0;1056.0;1156.0;1044.0;796.0;1044.0;1392.0;1044.0;1392.0;1044.0;1244.0;696.0;1392.0;1392.0;796.0;696.0;796.0;796.0;348.0 2 83.0105:[C]([C])([C][C]=O)[O];98.0345:C([C])([C]([C][O])[C])=O;99.0372:C([C])([C][C]([C])[O])=O;110.0333:C([C][C]([C])[C])(=O)O[C];111.0407:C([C])([C]([C]([C])[O])[C])=O;112.0491:C([C])([C]([C]([C])[O])[C])=O;127.0365:C([C])([C][C]C(=O)O[C])=O;139.0726:[C]([C])[C]([C]OC([C])=O)[C][C];140.0815:[C]([C])[C]([C]OC([C])=O)[C][C];141.0517:C([C])([C]([C])[C]C(=O)O[C])=O;142.0598:C([C])([C]([C])[C]C(=O)O[C])=O;155.0679:C([C])([C]([C][C])[C]C(=O)O[C])=O;156.0721:C([C])([C]([C][C])[C]C(=O)O[C])=O;170.0914:[C]1([C][C][C]([C])[C]([C]1)C(=O)O[C])[O];171.0624:C([C])([C]([C]([C])[O])[C]C(=O)O[C])=O;183.1004:C([C])([C]1[C]([C][C]C([C])([C][O])[C]1)[O])=O;186.0867:C([C])([C]([C][O])[C](C(=O)O[C])[C][C])=O;200.1021:[C]1([C][C]C([C])([C][O])[C]([C]1)C(=O)O[C])[O];215.0865:C([C])([C]([C][O])[C](C(=O)O[C])[C]([C])[C][O])=O;227.0898:[C]1([C][C]C([C])([C][O])[C]([C]1[C]=O)C(=O)O[C])[O];230.1124:[C]1([C][C]C([C])([C][O])[C]([C]1[C]=O)C(=O)O[C])[O];243.1195:C([C])([C]1[C]([C][C]C([C])([C][O])[C]1C(=O)O[C])[O])=O;381.1885:C([C])([C]1[C]([C][C]2[C]([C])[C]([C][C](C2([C])[C]1C(=O)O[C])[O])[C][C]OC([C])=O)[O])=O;382.1935:[C]([C])[C]([C]OC([C])=O)[C][C][C](C1([C])[C][C][C]([C](C([C])=O)[C]1C(=O)O[C])[O])[O];421.2197:[C]1[C][C][C]([C]OC([C])=O)[C]2[C][C](C3([C])[C]([C][C]([C](C([C])=O)[C]3C(=O)O[C])[O])C12[C])[O];422.22:[C]1[C][C][C]([C]OC([C])=O)[C]2[C][C](C3([C])[C]([C][C]([C](C([C])=O)[C]3C(=O)O[C])[O])C12[C])[O];435.2344:[C]1[C][C]C([C])([C]OC([C])=O)[C]2[C][C](C3([C])[C]([C][C]([C](C([C])=O)[C]3C(=O)O[C])[O])C12[C])[O];449.2441:[C]([C])C1([C]OC([C])=O)[C][C][C]C2([C])[C]3[C][C]([C](C([C])=O)[C](C(=O)O[C])C3([C])[C]([C][C]21)[O])[O];463.294:[C]1[C][C]C2([C]OC([C])=O)[C]([C][C]C3([C])[C]4[C][C]([C][C](C(=O)O[C])C4([C])[C]([C][C]32)[O])[O])C1([C])[C] 506.3243538119999 CNP0104459 C29H46O7 83.0105:[C4H5O2-2H]+;98.0345:[C5H7O2-H]+;99.0372:[C5H8O2-H]+;110.0333:[C6H8O2-2H]+;111.0407:[C6H9O2-2H]+;112.0491:[C6H9O2-H]+;127.0365:[C6H8O3-H]+;139.0726:[C8H12O2-H]+;140.0815:[C8H12O2]+;141.0517:[C7H8O3]+H+;142.0598:[C7H8O3+H]+H+;155.0679:[C8H10O3]+H+;156.0721:[C8H10O3+H]+H+;170.0914:[C9H13O3]+H+;171.0624:[C8H12O4-H]+;183.1004:[C10H15O3]+;186.0867:[C9H13O4]+H+;200.1021:[C10H15O4]+H+;215.0865:[C10H15O5]+;227.0898:[C11H15O5]+;230.1124:[C11H15O5+2H]+H+;243.1195:[C12H18O5]+H+;381.1885:[C20H29O7]+;382.1935:[C20H30O7]+;421.2197:[C23H34O7-H]+;422.22:[C23H34O7]+;435.2344:[C24H36O7-H]+;449.2441:[C25H38O7-H]+;463.294:[C27H43O6]+ UHFFFAOYSA PNMYVDJQDWYLAO 520.4853991211381 83.0105_162.1;98.0345_229.3;99.0372_78.6;110.0333_116.3;111.0407_262.0;112.0491_524.1;127.0365_163.8;139.0726_127.7;140.0815_65.5;141.0517_75.3;142.0598_999.0;155.0679_491.3;156.0721_158.9;170.0914_126.1;171.0624_802.5;183.1004_88.4;186.0867_106.5;200.1021_163.8;215.0865_88.4;227.0898_122.8;230.1124_103.2;243.1195_474.9;381.1885_360.3;382.1935_83.5;421.2197_835.2;422.22_212.9;435.2344_132.7;449.2441_73.7;463.294_78.6 29 37 1215 1215_CNP0104459 0.7655185972291891 0.772447269495208 InChI=1S/C29H46O7/c1-5-18-7-9-22-21-8-6-19-14-20(10-13-29(19,15-30)23(21)11-12-28(18,22)4)36-27-25(33)24(32)26(16(2)34-27)35-17(3)31/h5,16,18-27,30,32-33H,1,6-15H2,2-4H3 1156.0;1592.0;808.0;1268.0;1168.0;1068.0;1168.0;1256.0;1156.0;1068.0;1068.0;820.0;1156.0;1056.0;1156.0;1056.0;1156.0;1156.0;1056.0;796.0;1056.0;1244.0;1144.0;1244.0;1144.0;1244.0;1244.0;360.0 2 83.0105:C([C])(=O)O[C][C];98.0345:[C]([C])O[C]O[C][C];99.0372:[C]([C])[C]OC([C])=O;110.0333:[C]([C])[C]([C])OC([C])=O;111.0407:[C]([C])[C]([C])OC([C])=O;112.0491:[C]([C])[C]([C])OC([C])=O;127.0365:[C]([C])([C]([C])OC([C])=O)[O];139.0726:[C]1[C][C]([C][C]([C])[C]1[C][O])[O];140.0815:[C]1[C][C]([C][C]([C])[C]1[C][O])[O];141.0517:[C]([C])[C]([C][C][O])OC([C])=O;142.0598:[C]([C])[C]([C][C][O])OC([C])=O;171.0624:[C]1([C])[C]([C][C]([C]O1)[O])OC([C])=O;186.0867:[C]1([C])[C][C]([C]([C](O1)O[C]([C])[C])[O])[O];188.1044:[C]1([C])[C][C]([C]([C](O1)O[C]([C])[C])[O])[O];200.1021:[C][C][C]([C])O[C]1[C]([C]([C][C]([C])O1)[O])[O];215.0865:[C]1([C])[C]([C][C]([C](O1)O[C][C])[O])OC([C])=O;227.0898:[C]1([C])[C]([C][C]([C](O1)O[C]([C])[C])[O])OC([C])=O;230.1124:[C]1([C])[C]([C][C]([C](O1)O[C]([C])[C])[O])OC([C])=O;243.1195:[C][C][C]([C])O[C]1[C]([C][C]([C]([C])O1)OC([C])=O)[O];259.1144:[C][C][C]([C])O[C]1[C]([C]([C]([C]([C])O1)OC([C])=O)[O])[O];287.1459:[C]1[C][C]([C][C]([C])[C]1[C][O])O[C]2[C]([C]([C]([C]([C])O2)[O])[O])[O];381.1885:[C]1[C][C]2[C][C]([C][C]C2([C][O])[C]([C][C])[C]1)O[C]3[C]([C]([C]([C]O3)OC([C])=O)[O])[O];382.1935:[C]1[C][C]2[C][C]([C][C]C2([C][O])[C]([C][C])[C]1)O[C]3[C]([C]([C]([C]O3)OC([C])=O)[O])[O];421.2197:[C]1[C][C]2[C][C]([C][C]C2([C][O])[C]3[C][C][C]([C])[C][C]13)O[C]4[C]([C]([C]([C]O4)OC([C])=O)[O])[O];422.22:[C]1[C][C]2[C][C]([C][C]C2([C][O])[C]3[C][C][C]([C])[C][C]13)O[C]4[C]([C]([C]([C]O4)OC([C])=O)[O])[O];435.2344:[C]1[C][C]2[C][C]([C][C]C2([C][O])[C]3[C][C][C]([C])[C]([C])[C]13)O[C]4[C]([C]([C]([C]O4)OC([C])=O)[O])[O];449.2441:[C]1[C][C]2[C][C]([C][C]C2([C][O])[C]3[C][C][C]([C])[C]([C][C])[C]13)O[C]4[C]([C]([C]([C]O4)OC([C])=O)[O])[O];463.294:[C](=[C])[C]1[C][C][C]2[C]3[C][C][C]4[C][C]([C][C]C4([C][O])[C]3[C][C]C12[C])O[C]5[C]([C]([C]([C]([C])O5)[O])[O])[O] 506.324353812 CNP0156950 C29H46O7 83.0105:[C4H4O2-H]+;98.0345:[C5H8O2-2H]+;99.0372:[C5H8O2-H]+;110.0333:[C6H8O2-2H]+;111.0407:[C6H8O2-H]+;112.0491:[C6H8O2]+;127.0365:[C6H8O3-H]+;139.0726:[C8H13O2-2H]+;140.0815:[C8H13O2-H]+;141.0517:[C7H9O3]+;142.0598:[C7H9O3]+H+;171.0624:[C8H12O4-H]+;186.0867:[C9H15O4-H]+;188.1044:[C9H15O4]+H+;200.1021:[C10H17O4-H]+;215.0865:[C10H14O5]+H+;227.0898:[C11H16O5-H]+;230.1124:[C11H16O5+H]+H+;243.1195:[C12H18O5]+H+;259.1144:[C12H20O6-H]+;287.1459:[C14H23O6]+;381.1885:[C20H31O7-2H]+;382.1935:[C20H31O7-H]+;421.2197:[C23H35O7-2H]+;422.22:[C23H35O7-H]+;435.2344:[C24H37O7-2H]+;449.2441:[C25H39O7-2H]+;463.294:[C27H43O6]+ UHFFFAOYSA INLRWOURCDBPMH 499.00153251471113 83.0105_162.1;98.0345_229.3;99.0372_78.6;110.0333_116.3;111.0407_262.0;112.0491_524.1;127.0365_163.8;139.0726_127.7;140.0815_65.5;141.0517_75.3;142.0598_999.0;171.0624_802.5;186.0867_106.5;188.1044_72.1;200.1021_163.8;215.0865_88.4;227.0898_122.8;230.1124_103.2;243.1195_474.9;259.1144_311.2;287.1459_245.7;381.1885_360.3;382.1935_83.5;421.2197_835.2;422.22_212.9;435.2344_132.7;449.2441_73.7;463.294_78.6 28 37 1215 1215_CNP0156950 0.8249363183817313 0.7719960371669842 InChI=1S/C29H46O7/c1-5-18-7-9-22-21-8-6-19-14-20(10-13-29(19,15-30)23(21)11-12-28(18,22)4)36-27-25(33)26(35-17(3)31)24(32)16(2)34-27/h5,16,18-27,30,32-33H,1,6-15H2,2-4H3 1056.0;1592.0;1268.0;1268.0;1168.0;1068.0;1168.0;1256.0;1156.0;1068.0;1068.0;820.0;1156.0;1056.0;1156.0;1056.0;1156.0;1156.0;1056.0;796.0;1056.0;1244.0;1144.0;1244.0;1144.0;1244.0;1244.0;360.0 2 83.0105:C([C])(=O)O[C][C];98.0345:[C]([C])O[C]O[C][C];99.0372:[C]([C])[C]([C][C][O])[O];110.0333:[C]([C])[C][C]OC([C])=O;111.0407:[C]([C])[C][C]OC([C])=O;112.0491:[C]([C])[C][C]OC([C])=O;127.0365:[C]([C])([C][C]OC([C])=O)[O];139.0726:[C]1[C][C]([C][C]([C])[C]1[C][O])[O];140.0815:[C]1[C][C]([C][C]([C])[C]1[C][O])[O];141.0517:[C]([C])[C][C]([C][O])OC([C])=O;142.0598:[C]([C])[C][C]([C][O])OC([C])=O;171.0624:[C]1([C])[C][C]([C]([C]O1)[O])OC([C])=O;186.0867:[C]1([C])[C]([C][C]([C](O1)O[C]([C])[C])[O])[O];188.1044:[C]1([C])[C]([C][C]([C](O1)O[C]([C])[C])[O])[O];200.1021:[C][C][C]([C])O[C]1[C]([C][C]([C]([C])O1)[O])[O];215.0865:[C]1([C])[C][C]([C]([C](O1)O[C][C])[O])OC([C])=O;227.0898:[C]1([C])[C][C]([C]([C](O1)O[C]([C])[C])[O])OC([C])=O;230.1124:[C]1([C])[C][C]([C]([C](O1)O[C]([C])[C])[O])OC([C])=O;243.1195:[C][C][C]([C])O[C]1[C]([C]([C][C]([C])O1)OC([C])=O)[O];259.1144:[C][C][C]([C])O[C]1[C]([C]([C]([C]([C])O1)[O])OC([C])=O)[O];287.1459:[C]1[C][C]([C][C]([C])[C]1[C][O])O[C]2[C]([C]([C]([C]([C])O2)[O])[O])[O];381.1885:[C]1[C][C]2[C][C]([C][C]C2([C][O])[C]([C][C])[C]1)O[C]3[C]([C]([C]([C]O3)[O])OC([C])=O)[O];382.1935:[C]1[C][C]2[C][C]([C][C]C2([C][O])[C]([C][C])[C]1)O[C]3[C]([C]([C]([C]O3)[O])OC([C])=O)[O];421.2197:[C]1[C][C]2[C][C]([C][C]C2([C][O])[C]3[C][C][C]([C])[C][C]13)O[C]4[C]([C]([C]([C]O4)[O])OC([C])=O)[O];422.22:[C]1[C][C]2[C][C]([C][C]C2([C][O])[C]3[C][C][C]([C])[C][C]13)O[C]4[C]([C]([C]([C]O4)[O])OC([C])=O)[O];435.2344:[C]1[C][C]2[C][C]([C][C]C2([C][O])[C]3[C][C][C]([C])[C]([C])[C]13)O[C]4[C]([C]([C]([C]O4)[O])OC([C])=O)[O];449.2441:[C]1[C][C]2[C][C]([C][C]C2([C][O])[C]3[C][C][C]([C])[C]([C][C])[C]13)O[C]4[C]([C]([C]([C]O4)[O])OC([C])=O)[O];463.294:[C](=[C])[C]1[C][C][C]2[C]3[C][C][C]4[C][C]([C][C]C4([C][O])[C]3[C][C]C12[C])O[C]5[C]([C]([C]([C]([C])O5)[O])[O])[O] 506.324353812 CNP0432125 C29H46O7 83.0105:[C4H2O2]+H+;98.0345:[C5H8O2-2H]+;99.0372:[C5H9O2-2H]+;110.0333:[C6H8O2-2H]+;111.0407:[C6H8O2-H]+;112.0491:[C6H8O2]+;127.0365:[C6H8O3-H]+;139.0726:[C8H13O2-2H]+;140.0815:[C8H13O2-H]+;141.0517:[C7H9O3]+;142.0598:[C7H9O3]+H+;171.0624:[C8H12O4-H]+;186.0867:[C9H15O4-H]+;188.1044:[C9H15O4]+H+;200.1021:[C10H17O4-H]+;215.0865:[C10H14O5]+H+;227.0898:[C11H16O5-H]+;230.1124:[C11H16O5+H]+H+;243.1195:[C12H18O5]+H+;259.1144:[C12H20O6-H]+;287.1459:[C14H23O6]+;381.1885:[C20H31O7-2H]+;382.1935:[C20H31O7-H]+;421.2197:[C23H35O7-2H]+;422.22:[C23H35O7-H]+;435.2344:[C24H37O7-2H]+;449.2441:[C25H39O7-2H]+;463.294:[C27H43O6]+ UHFFFAOYSA NVGMTKQQHOWHPE 498.7100360822737 83.0105_162.1;98.0345_229.3;99.0372_78.6;110.0333_116.3;111.0407_262.0;112.0491_524.1;127.0365_163.8;139.0726_127.7;140.0815_65.5;141.0517_75.3;142.0598_999.0;171.0624_802.5;186.0867_106.5;188.1044_72.1;200.1021_163.8;215.0865_88.4;227.0898_122.8;230.1124_103.2;243.1195_474.9;259.1144_311.2;287.1459_245.7;381.1885_360.3;382.1935_83.5;421.2197_835.2;422.22_212.9;435.2344_132.7;449.2441_73.7;463.294_78.6 28 37 1215 1215_CNP0432125 0.835689582352604 0.7290939117537516 InChI=1S/C25H42N6O5/c26-22(32)20(16-18-4-2-1-3-5-18)28-23(33)21-17-30(24(34)19-6-8-27-9-7-19)10-11-31(21)25(35)29-12-14-36-15-13-29/h18-21,27H,1-17H2,(H2,26,32)(H,28,33) 448.0;448.0;696.0;1158.0;796.0;1058.0;653.0;405.0;915.0;958.0;1058.0;1015.0;1101.0;1061.0;958.0;958.0 2 98.0345:[C]([C][N][C]=O)O[C];99.0372:[C]([C][N][C]=O)O[C];116.0699:[C]1[C]N([C][C]O1)[C]=O;170.0914:[C]([C][N])[N]C(N1[C][C]O[C][C]1)=O;183.1004:[C]([C])N([C][C])C(N1[C][C]O[C][C]1)=O;186.0867:[C]1[C]N([C][C]O1)C([N][C]C(=[N])[O])=O;200.1021:[C]1[C]N([C][C]O1)C([N][C]([C])C(=[N])[O])=O;243.1195:[C]1[C]N([C][C]O1)C([N][C]C(=N[C]C(=[N])[O])[O])=O;253.1045:[C]1[C]N([C][C]([C][O])N1C(N2[C][C]O[C][C]2)=O)[C]=O;381.1885:[C]1[C][C]([C][C][N]1)C([N][C][C](C(=N[C]C(=[N])[O])[O])[N]C(N2[C][C]O[C][C]2)=O)=O;382.1935:[C]1[C][C]([C][C][N]1)C([N][C][C](C(=N[C]C(=[N])[O])[O])[N]C(N2[C][C]O[C][C]2)=O)=O;421.2197:[C]1[C][C][C][C]([C]1)[C][C](C(=[N])[O])N=C([C]2[C]N([C][C]N2C(N3[C][C]O[C][C]3)=O)[C]=O)[O];422.22:[C]1[C][C]([C][C][N]1)C(N2[C][C]N([C]([C]2)C(=N[C]([C])C(=[N])[O])[O])C(N3[C][C]O[C][C]3)=O)=O;435.2344:[C]1[C][C][C][C]([C]1)[C][C](C(=[N])[O])N=C([C]2[C]N([C][C]N2C(N3[C][C]O[C][C]3)=O)C([C])=O)[O];449.2441:[C]1[C][C]([C][C][N]1)C(N2[C][C]N([C]([C]2)C(=N[C]([C][C][C])C(=[N])[O])[O])C(N3[C][C]O[C][C]3)=O)=O;463.294:[C]1[C][C][C][C]([C]1)[C][C](C(=[N])[O])N=C([C]2[C]N([C][C]N2C(N3[C][C]O[C][C]3)=O)C([C][C][C])=O)[O] 506.321668444 CNP0216551 C25H42N6O5 98.0345:[C4H6NO2-2H]+;99.0372:[C4H6NO2-H]+;116.0699:[C5H8NO2+H]+H+;170.0914:[C7H12N3O2]+;183.1004:[C9H15N2O2]+;186.0867:[C7H10N3O3+H]+H+;200.1021:[C8H12N3O3+H]+H+;243.1195:[C9H13N4O4+H]+H+;253.1045:[C11H16N3O4-H]+;381.1885:[C16H25N6O5]+;382.1935:[C16H25N6O5]+H+;421.2197:[C20H32N5O5-H]+;422.22:[C19H31N6O5-H]+;435.2344:[C21H33N5O5]+;449.2441:[C21H34N6O5-H]+;463.294:[C23H37N5O5]+ UHFFFAOYSA LCUVYIRGXGOXME 470.9952299398019 98.0345_229.3;99.0372_78.6;116.0699_65.5;170.0914_126.1;183.1004_88.4;186.0867_106.5;200.1021_163.8;243.1195_474.9;253.1045_73.7;381.1885_360.3;382.1935_83.5;421.2197_835.2;422.22_212.9;435.2344_132.7;449.2441_73.7;463.294_78.6 16 37 1215 1215_CNP0216551 0.5687930093993305 0.685376579539692 InChI=1S/C29H46O7/c1-15(2)16(3)23-24(36-23)27(6,34)21-8-10-29(35)18-11-22(33)28(14-30)13-20(32)19(31)12-26(28,5)17(18)7-9-25(21,29)4/h11,15-17,19-21,23-24,30-32,34-35H,7-10,12-14H2,1-6H3 1392.0;1144.0;1044.0;1392.0;1244.0;896.0;1756.0;1156.0;896.0;1244.0;1144.0;1044.0;1144.0;1156.0;1044.0;1044.0;696.0;796.0;960.0;1144.0;1392.0;696.0;708.0;348.0;696.0;696.0 2 83.0105:[C](=[C][C]=O)[C][O];98.0345:[C]1([C]O1)C([C])([C])[O];99.0372:[C]1([C]O1)C([C])([C])[O];110.0333:[C]=[C]C([C]([C])[C][O])=O;111.0407:[C]([C])C([C])([C]1[C]O1)[O];112.0491:[C]([C])[C]1[C]([C]([C])[O])O1;127.0365:[C]([C][C]([C][O])C([C])=O)[O];139.0726:[C]1([C][C]([C])[C]([C][C]1[O])[C])[O];140.0815:[C]([C])[C]([C])[C]1[C]([C]([C])[O])O1;141.0517:[C]1([C][C][C]([C][C]1[O])[C][O])[O];142.0598:[C]1([C][C][C]([C][C]1[O])[C][O])[O];155.0679:[C]1([C][C]([C])[C]([C][C]1[O])[C]=O)[O];156.0721:[C]1([C][C]([C])[C]([C][C]1[O])[C]=O)[O];170.0914:[C]1([C][C]([C])C([C][C]1[O])([C])[C]=O)[O];171.0624:[C]1([C][C]C([C][C]1[O])([C][O])[C]=O)[O];183.1004:[C]1[C][C]([C]([C])[C]1[O])C([C])([C]2[C]O2)[O];186.0867:[C]1([C][C]([C])C([C][C]1[O])([C][O])[C]=O)[O];188.1044:[C]1([C][C]([C])C([C][C]1[O])([C][O])[C]=O)[O];200.1021:[C]1([C][C]([C])C([C][C]1[O])([C][O])C([C])=O)[O];227.2004:[C]([C])([C])[C]([C])[C]1[C](C([C])([C]([C])[C]([C])[C])[O])O1;253.1045:C1(=[C]C(C2([C][C]([C]([C]C2([C])[C]1)[O])[O])[C][O])=O)[C][O];421.2197:[C]1[C][C]2C(=[C]C(C3([C][C]([C]([C]C23[C])[O])[O])[C][O])=O)C4([C][C][C]([C]14)C([C])([C]5[C]O5)[O])[O];422.22:[C]1[C][C]2C(=[C]C(C3([C][C]([C]([C]C23[C])[O])[O])[C][O])=O)C4([C][C][C](C14[C])C([C])([C][O])[O])[O];435.2344:[C]1[C][C]2C(=[C]C(C3([C][C]([C]([C]C23[C])[O])[O])[C][O])=O)C4([C][C][C](C14[C])C([C])([C]5[C]O5)[O])[O];449.2441:[C]1[C][C]2C(=[C]C(C3([C][C]([C]([C]C23[C])[O])[O])[C][O])=O)C4([C][C][C](C14[C])C([C])([C]5[C]([C])O5)[O])[O];463.294:[C]1[C][C]2C(=[C]C(C([C][C][O])([C][O])[C]2[C])=O)C3([C][C][C](C13[C])C([C])([C]4[C]([C]([C])[C]([C])[C])O4)[O])[O] 506.3243538119999 CNP0227328 C29H46O7 83.0105:[C4H2O2]+H+;98.0345:[C5H7O2-H]+;99.0372:[C5H7O2]+;110.0333:[C6H6O2]+;111.0407:[C6H9O2-2H]+;112.0491:[C6H10O2-2H]+;127.0365:[C6H8O3-H]+;139.0726:[C8H12O2-H]+;140.0815:[C8H14O2-2H]+;141.0517:[C7H11O3-2H]+;142.0598:[C7H11O3-H]+;155.0679:[C8H10O3]+H+;156.0721:[C8H10O3+H]+H+;170.0914:[C9H12O3+H]+H+;171.0624:[C8H11O4]+;183.1004:[C10H15O3]+;186.0867:[C9H14O4]+;188.1044:[C9H14O4+H]+H+;200.1021:[C10H15O4]+H+;227.2004:[C14H25O2+H]+H+;253.1045:[C13H17O5]+;421.2197:[C23H32O7]+H+;422.22:[C23H34O7]+;435.2344:[C24H35O7]+;449.2441:[C25H36O7]+H+;463.294:[C27H42O6]+H+ UHFFFAOYSA RUKMQRNMFNWKFK 442.75379957455954 83.0105_162.1;98.0345_229.3;99.0372_78.6;110.0333_116.3;111.0407_262.0;112.0491_524.1;127.0365_163.8;139.0726_127.7;140.0815_65.5;141.0517_75.3;142.0598_999.0;155.0679_491.3;156.0721_158.9;170.0914_126.1;171.0624_802.5;183.1004_88.4;186.0867_106.5;188.1044_72.1;200.1021_163.8;227.2004_212.9;253.1045_73.7;421.2197_835.2;422.22_212.9;435.2344_132.7;449.2441_73.7;463.294_78.6 26 37 1215 1215_CNP0227328 0.9594753987593702 0.6679901962626866 InChI=1S/C31H42N2O4/c1-21-24(10-11-29(34)32-20-23-8-7-17-33-16-6-3-9-26(23)33)30(35)36-28-19-27-22(18-25(21)28)12-15-31(37-27)13-4-2-5-14-31/h18-19,23,26H,2-17,20H2,1H3,(H,32,34) 1044.0;1056.0;753.0;796.0;1056.0;753.0;1156.0;1056.0;1156.0;1056.0;1056.0;1277.0;1013.0;1113.0;1320.0;1320.0;1013.0;1113.0;1156.0;1213.0;696.0;696.0 2 83.0105:[c]([C])[c]c(=O)o;98.0345:[c]([C])c([C])c(=O)o;99.0372:[c]([C])c([C])c(=O)o;110.0333:[C][C]c([c][C])c(=O)o;111.0407:[C][C]c([c][C])c(=O)o;112.0491:[C][C]c([c][C])c(=O)o;127.0365:[C]([C][c]c(=O)o)C(=[N])[O];139.0726:[C]([C]c([c][C])c=O)C(=[N])[O];140.0815:[C]([C]c([c][C])c=O)C(=[N])[O];141.0517:[C]([C][c]c(=O)o)C(=N[C])[O];142.0598:[C]([C][c]c(=O)o)C(=N[C])[O];155.0679:[C]([C]c([c][C])c(=O)o)C(=[N])[O];156.0721:[C]([C]c([c][C])c(=O)o)C(=[N])[O];170.0914:[C]([C]c([c][C])c(=O)o)C(=N[C])[O];259.1144:[C]([C]c1c([C])c2[c]c([C][C])[c][c]c2oc1=O)C(=[N])[O];381.1885:[C]1[C][C][C]C2([C]1)[C][C]c3[c]c4c([C])c([C][C]C(=N[C][C])[O])c(=O)oc4[c]c3O2;382.1935:[C]1[C][C][C]C2([C]1)[C][C]c3[c]c4c([C])c([C][C]C(=N[C][C])[O])c(=O)oc4[c]c3O2;421.2197:[C]1[C][C][C]2[C]([C][C][C]N2[C]1)[C]N=C([C][C]c3[c]c4[c]c5[C][C][C]Oc5[c]c4oc3=O)[O];422.22:[C]1[C][C][C]C2([C]1)[C][C]c3[c]c4c([C])c([C][C]C(=N[C][C][C][C][C])[O])c(=O)oc4[c]c3O2;435.2344:[C]1[C][C][C]2[C]([C][C][C]N2[C]1)[C]N=C([C][C]c3c([C])c4[c]c5[C][C][C]Oc5[c]c4oc3=O)[O];449.2441:[C]1[C][C][C]C2([C]1)[C][C]c3[c]c4c([C])c([C][C]C(=N[C][C]5[C][C][C][N][C]5)[O])c(=O)oc4[c]c3O2;463.294:[C]1[C][C][C]C2([C]1)[C][C]c3[c]c([c][c][C][C]C(=N[C][C]4[C][C][C]N5[C][C][C][C][C]45)[O])c([c]c3O2)o 506.314457824 CNP0400140 C31H42N2O4 83.0105:[C4H3O2]+;98.0345:[C5H5O2]+H+;99.0372:[C5H5O2+H]+H+;110.0333:[C6H7O2-H]+;111.0407:[C6H7O2]+;112.0491:[C6H7O2]+H+;127.0365:[C5H5NO3]+;139.0726:[C7H8NO2]+H+;140.0815:[C7H8NO2+H]+H+;141.0517:[C6H7NO3]+;142.0598:[C6H7NO3]+H+;155.0679:[C7H8NO3]+H+;156.0721:[C7H8NO3+H]+H+;170.0914:[C8H10NO3+H]+H+;259.1144:[C15H14NO3+2H]+H+;381.1885:[C23H27NO4]+;382.1935:[C23H27NO4]+H+;421.2197:[C25H29N2O4]+;422.22:[C26H33NO4-H]+;435.2344:[C26H32N2O4-H]+;449.2441:[C27H34N2O4-H]+;463.294:[C29H39N2O3]+ UHFFFAOYSA YCIUCRDWESOBAM 431.5221825532664 83.0105_162.1;98.0345_229.3;99.0372_78.6;110.0333_116.3;111.0407_262.0;112.0491_524.1;127.0365_163.8;139.0726_127.7;140.0815_65.5;141.0517_75.3;142.0598_999.0;155.0679_491.3;156.0721_158.9;170.0914_126.1;259.1144_311.2;381.1885_360.3;382.1935_83.5;421.2197_835.2;422.22_212.9;435.2344_132.7;449.2441_73.7;463.294_78.6 22 37 1215 1215_CNP0400140 0.5397618116256773 0.6556573198759176 InChI=1S/C29H46O7/c1-15(2)7-8-24-28(6,36-16(3)35-24)23-9-10-29(34)18-12-19(30)17-11-20(31)21(32)13-26(17,4)25(18)22(33)14-27(23,29)5/h12,15-17,20-25,31-34H,7-11,13-14H2,1-6H3 696.0;1392.0;708.0;348.0;896.0;348.0;796.0;696.0;1392.0;1244.0;896.0;1756.0;1056.0;1144.0;1044.0;1044.0;796.0;696.0;960.0;1492.0;1392.0;1492.0;1392.0 2 83.0105:[C](=[C][C]=O)[C][O];98.0345:[C]1([C])O[C][C]([C])O1;99.0372:[C]1([C])O[C][C]([C])O1;110.0333:[C]([C])[C]([C]=[C][C]=O)[O];111.0407:[C]1[C][C]([C]([C][C]1)[O])[O];112.0491:[C]1([C])O[C]([C])[C]([C])O1;127.0365:[C]([C][C]([C][O])[O])C([C])=O;139.0726:[C]1([C][C][C]([C][C]1[C])[O])[C]=O;140.0815:[C]1([C])O[C]([C])C([C])([C][C])O1;141.0517:[C]1([C][C]([C]([C][C]1)[O])[O])[C]=O;142.0598:[C]1([C][C]([C]([C][C]1)[O])[O])[C]=O;155.0679:[C]1([C][C]([C]([C][C]1[C])[O])[O])[C]=O;156.0721:[C]1([C][C]([C]([C][C]1[C])[O])[O])[C]=O;170.0914:[C]1([C][C]([C]([C][C]1[C])[O])[O])C([C])=O;183.1004:[C]1([C][C]([C]([C][C]1[C])[O])[O])C([C]=[C])=O;200.1021:[C]1([C][C]([C]([C]C1([C])[C][C][O])[O])[O])[C]=O;227.2004:[C]([C][C]([C])[C])[C]1C([C])([C]([C])[C][C])O[C]([C])O1;253.1045:C1(=[C]C([C]C([C])([C][C]([C]([C])[O])[O])[C]1[C][O])=O)[C][O];421.2197:[C]1[C][C](C2([C])[C][C]([C]3C(=[C]C([C]4[C][C]([C]([C]C43[C])[O])[O])=O)C12[O])[O])C5([C])[C]O[C]O5;422.22:[C]1[C][C](C2([C])[C][C]([C]3C(=[C]C([C]4[C][C]([C]([C]C43[C])[O])[O])=O)C12[O])[O])[C]([C])O[C]([C])[O];435.2344:[C]1[C][C](C2([C])[C][C]([C]3C(=[C]C([C]4[C][C]([C]([C]C43[C])[O])[O])=O)C12[O])[O])C5([C])[C]O[C]([C])O5;449.2441:[C]1[C][C](C2([C])[C][C]([C]3C(=[C]C([C]4[C][C]([C]([C]C43[C])[O])[O])=O)C12[O])[O])C5([C])[C]([C])O[C]([C])O5;463.294:[C]([C][C]([C])[C])[C]1C([C])([C]2[C][C]C3(C4=[C]C([C]C([C])([C][C][O])[C]4[C]([C]C23[C])[O])=O)[O])O[C]([C])O1 506.324353812 CNP0325254 C29H46O7 83.0105:[C4H2O2]+H+;98.0345:[C5H8O2-2H]+;99.0372:[C5H8O2-H]+;110.0333:[C6H6O2]+;111.0407:[C6H9O2-2H]+;112.0491:[C6H10O2-2H]+;127.0365:[C6H8O3-H]+;139.0726:[C8H10O2]+H+;140.0815:[C8H13O2-H]+;141.0517:[C7H9O3]+;142.0598:[C7H9O3]+H+;155.0679:[C8H12O3-H]+;156.0721:[C8H12O3]+;170.0914:[C9H13O3]+H+;183.1004:[C10H13O3+H]+H+;200.1021:[C10H15O4]+H+;227.2004:[C14H25O2+H]+H+;253.1045:[C13H17O5]+;421.2197:[C23H32O7]+H+;422.22:[C23H34O7]+;435.2344:[C24H35O7]+;449.2441:[C25H37O7]+;463.294:[C27H42O6]+H+ UHFFFAOYSA IWVNERQHWRVWRA 423.5551348849719 83.0105_162.1;98.0345_229.3;99.0372_78.6;110.0333_116.3;111.0407_262.0;112.0491_524.1;127.0365_163.8;139.0726_127.7;140.0815_65.5;141.0517_75.3;142.0598_999.0;155.0679_491.3;156.0721_158.9;170.0914_126.1;183.1004_88.4;200.1021_163.8;227.2004_212.9;253.1045_73.7;421.2197_835.2;422.22_212.9;435.2344_132.7;449.2441_73.7;463.294_78.6 23 37 1215 1215_CNP0325254 0.923489046308496 0.615604925238834 InChI=1S/C29H46O7/c1-17(2)12-24(33)35-21-14-27(7)22(26(5,6)25(21)34-18(3)31)10-11-28-13-20(8-9-23(27)28)29(15-28,16-30)36-19(4)32/h17,20-23,25,30H,8-16H2,1-7H3 1144.0;1044.0;1044.0;1056.0;696.0;348.0;1044.0;360.0;1244.0;1144.0;1492.0;1256.0;1156.0;1256.0;1156.0;1256.0;1156.0;1044.0;1044.0;1044.0;696.0;796.0;696.0 2 83.0105:C([C])(=O)O[C][C];98.0345:C([C])(=O)O[C]([C])[C];99.0372:[C]([C])[C]C(=O)O[C];111.0407:[C]([C])[C]C(=O)O[C][C];112.0491:[C]([C])[C]C(=O)O[C][C];127.0365:C([C])(=O)O[C]([C][C])[C][O];139.0726:C([C])(=O)O[C]([C][C])[C]([C])[C];140.0815:C([C])(=O)O[C]([C][C])[C]([C])[C];141.0517:C([C])(=O)O[C]([C][O])[C]([C])[C];142.0598:C([C])(=O)O[C]([C][O])[C]([C])[C];155.0679:C([C])(=O)O[C]([C]([C])[O])[C]([C])[C];156.0721:C([C])(=O)O[C]([C]([C])[O])[C]([C])[C];170.0914:C([C])(=O)OC1([C][C]([C])[C][C]1)[C][O];171.0624:[C]([C])[C]C(=O)O[C][C]OC([C])=O;183.1004:C([C])(=O)OC1([C][C]([C])[C][C]1[C])[C][O];186.0867:[C]([C])([C])[C]C(=O)O[C][C]OC([C])=O;188.1044:[C]([C])([C])[C]C(=O)O[C][C]OC([C])=O;200.1021:[C]([C])([C])[C]C(=O)O[C]([C])[C]OC([C])=O;421.2197:[C]1[C][C]2[C]C3([C][C][C]C([C])([C][C]([C]OC([C])=O)OC([C])=O)[C]13)[C]C2([C][O])OC([C])=O;422.22:[C]1[C][C]2[C]C3([C][C][C]C([C])([C][C]([C]OC([C])=O)OC([C])=O)[C]13)[C]C2([C][O])OC([C])=O;435.2344:[C]1[C][C]2[C]C3([C][C][C]4C([C])([C])[C]([C]([C]C4([C])[C]13)O[C]=O)O[C]=O)[C]C2([C][O])OC([C])=O;449.2441:[C]1[C][C]2[C]C3([C][C][C]4C([C])([C])[C]([C]([C]C4([C])[C]13)O[C]=O)OC([C])=O)[C]C2([C][O])OC([C])=O;463.294:[C]1[C][C]2[C]C3([C][C][C]4C([C])([C])[C]([C]([C]C4([C])[C]13)OC([C][C]([C])[C])=O)[O])[C]C2([C][O])OC([C])=O 506.3243538119999 CNP0191061 C29H46O7 83.0105:[C4H4O2-H]+;98.0345:[C5H6O2]+;99.0372:[C5H7O2]+;111.0407:[C6H9O2-2H]+;112.0491:[C6H9O2-H]+;127.0365:[C6H8O3-H]+;139.0726:[C8H13O2-2H]+;140.0815:[C8H13O2-H]+;141.0517:[C7H11O3-2H]+;142.0598:[C7H11O3-H]+;155.0679:[C8H13O3-2H]+;156.0721:[C8H13O3-H]+;170.0914:[C9H13O3]+H+;171.0624:[C8H11O4]+;183.1004:[C10H15O3]+;186.0867:[C9H14O4]+;188.1044:[C9H14O4+H]+H+;200.1021:[C10H16O4]+;421.2197:[C23H33O7]+;422.22:[C23H33O7]+H+;435.2344:[C24H34O7]+H+;449.2441:[C25H37O7]+;463.294:[C27H43O6]+ UHFFFAOYSA SIJNUPUDDZXUID 397.6812570242221 83.0105_162.1;98.0345_229.3;99.0372_78.6;111.0407_262.0;112.0491_524.1;127.0365_163.8;139.0726_127.7;140.0815_65.5;141.0517_75.3;142.0598_999.0;155.0679_491.3;156.0721_158.9;170.0914_126.1;171.0624_802.5;183.1004_88.4;186.0867_106.5;188.1044_72.1;200.1021_163.8;421.2197_835.2;422.22_212.9;435.2344_132.7;449.2441_73.7;463.294_78.6 23 37 1215 1215_CNP0191061 0.6782477628649458 0.600099673503982 InChI=1S/C29H46O7/c1-18-14-24-11-8-12-25(31)22(5)20(3)16-27(32)35-26(15-21(4)23(6)30)19(2)10-9-13-28(7,33)29(34,17-18)36-24/h8-9,12-13,16,19,21-26,30-31,33-34H,1,10-11,14-15,17H2,2-7H3 808.0;1044.0;1044.0;1144.0;796.0;696.0;1056.0;960.0;960.0;808.0;708.0;796.0;696.0;696.0;696.0;1392.0;1492.0;1392.0;1639.0;1604.0;1504.0;1244.0;1144.0;1244.0;1044.0;448.0 2 83.0105:[C]([C])=[C]C(=O)[O];98.0345:[C]([C])=[C]C(=O)O[C];99.0372:[C]([C])[C][C]O[C]=O;110.0333:[C]([C])=[C]C(=O)O[C][C];111.0407:C1(=[C])[C][C]O[C]([C]1)[O];112.0491:C1(=[C])[C][C]O[C]([C]1)[O];127.0365:[C](=[C]C(=O)[O])[C]([C])[C][O];139.0726:[C]([C])[C]1[C]C(=[C])[C][C]([O])O1;140.0815:[C]([C])[C]1[C]C(=[C])[C][C]([O])O1;141.0517:C([C])(=[C]C(=O)[O])[C]([C])[C][O];142.0598:C([C])(=[C]C(=O)[O])[C]([C])[C][O];155.0679:C1(=[C])[C][C]OC([C]1)([C]([C])[O])[O];156.0721:C1(=[C])[C][C]OC([C]1)([C]([C])[O])[O];170.0914:C1(=[C])[C][C]([C])OC([C]1)([C]([C])[O])[O];183.1004:[C](=[C])C([C])(C1([C]C(=[C])[C][C]O1)[O])[O];186.0867:[C]([C]=[C][C][O])[C]OC([C])([C]([C])[O])[O];188.1044:[C]([C]=[C][C][O])[C]OC([C])([C]([C])[O])[O];200.1021:[C]([C]=[C][C][O])[C]([C])OC([C])([C]([C])[O])[O];227.2004:[C]([C])[C]([C][C]([C])[C]([C])[O])O[C][C]=C([C])[C][C];243.1195:[C]([C]=[C][C]([C]([C])C([C])=[C]C(=O)[O])[O])[C]O[C][O];253.1045:[C]([C]=[C][C]([C]([C])C([C])=[C]C(=O)[O])[O])[C]([C])O[C][O];421.2197:[C]([C]=[C]C([C])(C1([C]C(=[C])[C][C]([C][C]=[C][C][O])O1)[O])[O])[C][C]([C][C]([C])[C]([C])[O])O[C]=O;422.22:[C]([C]=[C]C([C])(C1([C]C(=[C])[C][C]([C][C]=[C][C][O])O1)[O])[O])[C][C]([C][C]([C])[C]([C])[O])O[C]=O;435.2344:[C]1[C]=[C]C([C])([C]([O])O[C][C][C]=[C][C]([C]([C])C([C])=[C]C(=O)O[C]([C][C]([C])[C]([C])[O])[C]1)[O])[O];449.2441:[C]([C]=[C][C]([C]([C])[C]=[C]C(=O)O[C][C][C]([C])[C]([C])[O])[O])[C]1[C]C(=[C])[C]C(C([C])([C]=[C])[O])([O])O1;463.294:[C]1[C]=[C]C([C])(C2([C]C(=[C])[C][C]([C][C]=[C][C]([C]([C])C([C])=[C]C(=O)O[C]([C][C][C])[C]1[C])[O])O2)[O])[O] 506.3243538119999 CNP0155287 C29H46O7 83.0105:[C4H4O2-H]+;98.0345:[C5H5O2]+H+;99.0372:[C5H7O2]+;110.0333:[C6H7O2-H]+;111.0407:[C6H8O2-H]+;112.0491:[C6H8O2]+;127.0365:[C6H7O3]+;139.0726:[C8H11O2]+;140.0815:[C8H11O2]+H+;141.0517:[C7H10O3-H]+;142.0598:[C7H10O3]+;155.0679:[C8H12O3-H]+;156.0721:[C8H12O3]+;170.0914:[C9H14O3]+;183.1004:[C10H14O3]+H+;186.0867:[C9H14O4]+;188.1044:[C9H14O4+H]+H+;200.1021:[C10H16O4]+;227.2004:[C14H24O2+2H]+H+;243.1195:[C12H16O5+2H]+H+;253.1045:[C13H18O5-H]+;421.2197:[C23H35O7-2H]+;422.22:[C23H35O7-H]+;435.2344:[C24H37O7-2H]+;449.2441:[C25H37O7]+;463.294:[C27H41O6+H]+H+ UHFFFAOYSA LZLQZSMXUGFMJF 387.66485243161634 83.0105_162.1;98.0345_229.3;99.0372_78.6;110.0333_116.3;111.0407_262.0;112.0491_524.1;127.0365_163.8;139.0726_127.7;140.0815_65.5;141.0517_75.3;142.0598_999.0;155.0679_491.3;156.0721_158.9;170.0914_126.1;183.1004_88.4;186.0867_106.5;188.1044_72.1;200.1021_163.8;227.2004_212.9;243.1195_474.9;253.1045_73.7;421.2197_835.2;422.22_212.9;435.2344_132.7;449.2441_73.7;463.294_78.6 26 37 1215 1215_CNP0155287 0.8373778996368194 0.5994674896127613 InChI=1S/C29H46O7/c1-17(2)14-24(33)36-26-25(35-21(6)32)19(4)23(11-10-18(3)12-13-30)29(9)16-22(34-20(5)31)15-28(7,8)27(26)29/h12,17,22,25-27,30H,10-11,13-16H2,1-9H3 1044.0;1244.0;1044.0;1060.0;696.0;348.0;796.0;360.0;1144.0;1044.0;1044.0;1420.0;1044.0;1044.0;1256.0;1156.0;1320.0;1044.0;696.0;796.0;1408.0;1592.0 2 83.0105:[C]([C])([C])O[C]=O;98.0345:[C]([C])[C]OC([C])=O;99.0372:C([C])(=O)O[C]([C])[C];110.0333:C([C])(=[C])[C]OC([C])=O;111.0407:C([C])(=[C])[C]OC([C])=O;112.0491:C([C])(=[C])[C]OC([C])=O;127.0365:[C]([C])[C]([C][O])OC([C])=O;139.0726:[C]([C])[C]=C([C])[C]OC([C])=O;140.0815:[C]([C])[C]=C([C])[C]OC([C])=O;141.0517:[C]([C])([C])[C]C(=O)O[C][C][O];142.0598:[C]([C])([C])[C]C(=O)O[C][C][O];170.0914:[C]([C])([C])[C]C(=O)O[C][C]([C][C])[O];171.0624:[C]([C])[C]C(=O)O[C][C]OC([C])=O;186.0867:[C]([C])([C])[C]C(=O)O[C][C]OC([C])=O;188.1044:[C]([C])([C])[C]C(=O)O[C][C]OC([C])=O;200.1021:[C]([C])[C]C(=O)O[C][C]([C][C])OC([C])=O;227.2004:[C]([C])([C])[C]C(=O)O[C][C](C([C])([C])[C])[C]([C])[C];421.2197:[C]([C]C([C])=[C][C][O])C1=C([C])[C]([C]([C]C1([C])[C][C]([C])OC([C])=O)OC([C])=O)OC([C])=O;422.22:[C]([C]C([C])=[C][C][O])C1=C([C])[C]([C]([C]C1([C])[C][C]([C])OC([C])=O)OC([C])=O)OC([C])=O;435.2344:[C]([C][C]=[C][C][O])C1=C([C])[C]([C]([C]2C([C])([C])[C][C]([C]C12[C])OC([C])=O)O[C]=O)OC([C])=O;449.2441:[C]([C]C([C])=[C][C][O])C1=C([C])[C]([C]([C]2C([C])([C])[C][C]([C]C12[C])OC([C])=O)O[C]=O)OC([C])=O;463.294:[C]([C]C([C])=[C][C][O])C1=C([C])[C]([C]([C]2C([C])([C])[C][C]([C]C12[C])[O])OC([C][C]([C])[C])=O)OC([C])=O 506.3243538119999 CNP0257091 C29H46O7 83.0105:[C4H5O2-2H]+;98.0345:[C5H7O2-H]+;99.0372:[C5H8O2-H]+;110.0333:[C6H7O2-H]+;111.0407:[C6H7O2]+;112.0491:[C6H7O2]+H+;127.0365:[C6H8O3-H]+;139.0726:[C8H11O2]+;140.0815:[C8H11O2]+H+;141.0517:[C7H11O3-2H]+;142.0598:[C7H11O3-H]+;170.0914:[C9H14O3]+;171.0624:[C8H11O4]+;186.0867:[C9H14O4]+;188.1044:[C9H14O4+H]+H+;200.1021:[C10H14O4+H]+H+;227.2004:[C14H24O2+2H]+H+;421.2197:[C23H33O7]+;422.22:[C23H33O7]+H+;435.2344:[C24H34O7]+H+;449.2441:[C25H37O7]+;463.294:[C27H43O6]+ UHFFFAOYSA BRYLLRKEZJINQY 387.25646114976695 83.0105_162.1;98.0345_229.3;99.0372_78.6;110.0333_116.3;111.0407_262.0;112.0491_524.1;127.0365_163.8;139.0726_127.7;140.0815_65.5;141.0517_75.3;142.0598_999.0;170.0914_126.1;171.0624_802.5;186.0867_106.5;188.1044_72.1;200.1021_163.8;227.2004_212.9;421.2197_835.2;422.22_212.9;435.2344_132.7;449.2441_73.7;463.294_78.6 22 37 1215 1215_CNP0257091 0.9448605330756469 0.543616699052211 InChI=1S/C29H46O7/c1-18-14-24(31)11-8-12-25(32)22(5)20(3)17-28(34)36-26(16-21(4)23(6)30)19(2)10-9-13-29(7,35)27(33)15-18/h8-9,12-13,15,17,19,21-26,30-32,35H,10-11,14,16H2,1-7H3 808.0;1244.0;1144.0;696.0;1244.0;696.0;1044.0;448.0;1060.0;796.0;696.0;1056.0;696.0;696.0;808.0;708.0;796.0;696.0;696.0;696.0;1244.0;1639.0 2 83.0105:[C]([C])=[C]C(=O)[O];98.0345:[C](=[C])C([C])([C]=O)[O];99.0372:[C](=[C])C([C])([C]=O)[O];110.0333:[C](=[C])C([C])(C([C])=O)[O];111.0407:[C]([C])=[C]C([C]([C])[O])=O;112.0491:[C]([C])=[C]C([C]([C])[O])=O;127.0365:[C](=[C]C(=O)[O])[C]([C])[C][O];139.0726:[C](=[C])C([C])(C([C]=[C][C])=O)[O];140.0815:[C]([C]=[C]C([C])([C]=O)[O])[C][C];141.0517:C([C])(=[C]C(=O)[O])[C]([C])[C][O];142.0598:C([C])(=[C]C(=O)[O])[C]([C])[C][O];155.0679:C([C])([C][C][O])=[C]C([C]([C])[O])=O;156.0721:C([C])([C][C][O])=[C]C([C]([C])[O])=O;170.0914:C([C])([C][C]([C])[O])=[C]C([C]([C])[O])=O;183.1004:[C](=[C])C([C])(C([C]=C([C])[C][C][O])=O)[O];200.1021:[C]([C]=[C]C([C])([C]=O)[O])[C]([C])[C]O[C]=O;227.2004:[C]([C])[C]([C][C]([C])[C]([C])[O])O[C][C]=C([C])[C][C];421.2197:[C]([C]=[C]C([C])(C([C]=[C][C][C]([C][C]=[C][C][O])[O])=O)[O])[C]([C])[C]([C][C]([C])[C]([C])[O])O[C]=O;422.22:[C]([C]=[C]C([C])(C([C]=[C][C][C]([C][C]=[C][C][O])[O])=O)[O])[C]([C])[C]([C][C]([C])[C]([C])[O])O[C]=O;435.2344:[C]([C]=[C]C([C])([C]=O)[O])[C][C]([C][C]([C])[C]([C])[O])OC([C]=C([C])[C]([C])[C]([C]=[C][C][C][O])[O])=O;449.2441:[C]([C]=[C][C]([C]([C])C([C])=[C]C(=O)O[C][C][C]([C])[C]([C])[O])[O])[C]([C][C]=[C]C(C([C])([C]=[C])[O])=O)[O];463.294:[C]1[C]=[C]C([C])(C([C]=C([C])[C][C]([C][C]=[C][C]([C]([C])C([C])=[C]C(=O)O[C]([C][C][C])[C]1[C])[O])[O])=O)[O] 506.324353812 CNP0165142 C29H46O7 83.0105:[C4H4O2-H]+;98.0345:[C5H6O2]+;99.0372:[C5H6O2]+H+;110.0333:[C6H7O2-H]+;111.0407:[C6H8O2-H]+;112.0491:[C6H8O2]+;127.0365:[C6H7O3]+;139.0726:[C8H10O2]+H+;140.0815:[C8H12O2]+;141.0517:[C7H10O3-H]+;142.0598:[C7H10O3]+;155.0679:[C8H12O3-H]+;156.0721:[C8H12O3]+;170.0914:[C9H14O3]+;183.1004:[C10H14O3]+H+;200.1021:[C10H13O4+2H]+H+;227.2004:[C14H24O2+2H]+H+;421.2197:[C23H35O7-2H]+;422.22:[C23H35O7-H]+;435.2344:[C24H37O7-2H]+;449.2441:[C25H37O7]+;463.294:[C27H41O6+H]+H+ UHFFFAOYSA BJCWEMHNHLDTHU 351.1768073242243 83.0105_162.1;98.0345_229.3;99.0372_78.6;110.0333_116.3;111.0407_262.0;112.0491_524.1;127.0365_163.8;139.0726_127.7;140.0815_65.5;141.0517_75.3;142.0598_999.0;155.0679_491.3;156.0721_158.9;170.0914_126.1;183.1004_88.4;200.1021_163.8;227.2004_212.9;421.2197_835.2;422.22_212.9;435.2344_132.7;449.2441_73.7;463.294_78.6 22 37 1215 1215_CNP0165142 0.7943174129586481 0.4840727820890135 InChI=1S/C31H42N2O4/c1-29(2)20-26(33-28(35)18-22-8-6-5-7-9-22)31(17-16-30(3,36)19-25(29)31)15-14-27(34)32-21-23-10-12-24(37-4)13-11-23/h5-13,25-26,36H,14-21H2,1-4H3,(H,32,34)(H,33,35) 1492.0;1392.0;1044.0;796.0;696.0;1256.0;1572.0;1672.0;1256.0;1156.0;1256.0;1244.0;1044.0;1201.0;1492.0;1144.0 2 127.0365:[c]1[c][c][c]c([c]1)[C][C]=N[C];139.0726:[c]([c][c][C]N=[C][O])[c]O[C];140.0815:[c]([c][c][C]N=[C][O])[c]O[C];141.0517:[c]1[c][c][c]c([c]1)[C][C]=N[C][C];142.0598:[c]1[c][c][c]c([c]1)[C][C]=N[C][C];183.1004:[c]1[c][c][c]c([c]1)[C][C]=N[C][C][C]([C])[C];186.0867:[c]1[c][c][c]c([c]1)[C]C(=N[C][C][C][C])[O];188.1044:[c]1[c][c][c]c([c]1)[C]C(=N[C][C][C][C])[O];227.2004:[C]([C]C(=[N])[O])[C]1[C][C]C([C])([C][C]1[C]([C])[C])[O];230.1124:[c]1[c]c([c][c]c1O[C])[C]N=C([C][C][C]([C])[C])[O];287.1459:[c]1[c]c([c][c]c1O[C])[C]N=C([C][C][C]2[C][C][C]([C][C]2)[O])[O];421.2197:[c]1[c][c][c]c([c]1)[C]C(=N[C][C]([C][C]C(=N[C]c2[c][c]c([c][c]2)O[C])[O])[C][C][C]([C])[O])[O];422.22:[c]1[c][c][c]c([c]1)[C]C(=N[C][C]([C][C]C(=N[C]c2[c][c]c([c][c]2)O[C])[O])[C][C][C]([C])[O])[O];435.2344:[c]1[c][c][c]c([c]1)[C]C(=N[C]C2([C][C]C(=N[C]c3[c][c]c([c][c]3)O[C])[O])[C][C][C]([C][C]2)[O])[O];449.2441:[c]1[c][c][c]c([c]1)[C]C(=N[C]C2([C][C]C(=N[C]c3[c][c]c([c][c]3)O[C])[O])[C][C]C([C])([C][C]2)[O])[O];463.294:[c]1[c][c][c]c([c]1)[C]C(=N[C]2[C]C([C])([C])[C]([C])C2([C][C]C(=N[C]c3[c][c]c([c][c]3)O[C])[O])[C][C])[O] 506.314457824 CNP0039312 C31H42N2O4 127.0365:[C9H7N-2H]+;139.0726:[C7H8NO2]+H+;140.0815:[C7H8NO2+H]+H+;141.0517:[C10H9N-2H]+;142.0598:[C10H9N-H]+;183.1004:[C13H15N-2H]+;186.0867:[C12H14NO-2H]+;188.1044:[C12H14NO]+;227.2004:[C13H22NO2+2H]+H+;230.1124:[C14H17NO2-H]+;287.1459:[C17H22NO3-H]+;421.2197:[C25H30N2O4-H]+;422.22:[C25H30N2O4]+;435.2344:[C26H31N2O4]+;449.2441:[C27H34N2O4-H]+;463.294:[C29H38N2O3]+H+ UHFFFAOYSA UQYCHLXALNKATO 312.7113909910404 127.0365_163.8;139.0726_127.7;140.0815_65.5;141.0517_75.3;142.0598_999.0;183.1004_88.4;186.0867_106.5;188.1044_72.1;227.2004_212.9;230.1124_103.2;287.1459_245.7;421.2197_835.2;422.22_212.9;435.2344_132.7;449.2441_73.7;463.294_78.6 16 37 1215 1215_CNP0039312 0.46671460525978764 0.4530442321983094 InChI=1S/C30H42N4O3/c1-28(2)18-25(33-27(36)22-8-10-23(11-9-22)34(4)5)30(15-14-29(3,37)17-24(28)30)13-12-26(35)32-20-21-7-6-16-31-19-21/h6-11,16,19,24-25,37H,12-15,17-18,20H2,1-5H3,(H,32,35)(H,33,36) 1001.0;1392.0;1001.0;796.0;1201.0;305.0;1001.0;1592.0;1201.0 2 186.0867:[c]1[c]c([c][c][c]1)C([N][C][C][C]([C])[C])=O;188.1044:[c]1[c]c([c][c][c]1)C([N][C][C][C]([C])[C])=O;200.1021:[c]1[c][c]n[c]c1[C]N=C([C][C][C]([C])[C])[O];227.2004:[C]([C]C(=[N])[O])[C]1[C][C]C([C])([C][C]1[C]([C])[C])[O];421.2197:[c]1[c][c]n[c]c1[C]N=C([C][C]C2([C][C]C([C])([C][C]2)[O])[C]([C])[N]C(c3[c][c][c][c][c]3)=O)[O];422.22:[c]1[c][c]n[c]c1[C]N=C([C][C][C]([C][C][C]([C])[O])[C][N]C(c2[c][c]c([c][c]2)N([C])[C])=O)[O];435.2344:[c]1[c][c]n[c]c1[C]N=C([C][C]C2([C][C]C([C])([C][C]2)[O])[C][N]C(c3[c][c]c([c][c]3)[N][C])=O)[O];449.2441:[c]1[c][c]n[c]c1[C]N=C([C][C]C2([C][C]C([C])([C][C]2)[O])[C][N]C(c3[c][c]c([c][c]3)N([C])[C])=O)[O];463.294:[c]1[c][c]n[c]c1[C]N=C([C][C]C23[C][C]C([C])([C][C]3C([C])([C])[C][C]2[N]C(c4[c][c][c][c][c]4)=O)[O])[O] 506.32569120400007 CNP0289419 C30H42N4O3 186.0867:[C12H14NO-2H]+;188.1044:[C12H14NO]+;200.1021:[C12H14N2O-2H]+;227.2004:[C13H22NO2+2H]+H+;421.2197:[C25H30N3O3]+H+;422.22:[C24H30N4O3]+;435.2344:[C25H31N4O3]+;449.2441:[C26H34N4O3-H]+;463.294:[C28H36N3O3]+H+ UHFFFAOYSA HRTICIYTECFGFJ 292.666923803929 186.0867_106.5;188.1044_72.1;200.1021_163.8;227.2004_212.9;421.2197_835.2;422.22_212.9;435.2344_132.7;449.2441_73.7;463.294_78.6 9 37 1215 1215_CNP0289419 0.45415581163641905 0.3902690296888492 InChI=1S/C31H42N2O4/c1-20(30(36)32-19-23-12-8-9-13-26(23)37-4)24-14-16-31(3)17-15-25(21(2)28(31)29(24)35)33-27(34)18-22-10-6-5-7-11-22/h5-13,20-21,24-25,28-29,35H,14-19H2,1-4H3,(H,32,36)(H,33,34) 1509.0;1409.0;1772.0;1672.0;1201.0;1101.0;1256.0;1572.0;1201.0;1256.0;1156.0;1256.0;1156.0;1156.0;1256.0;1256.0;1156.0;796.0;1156.0;1156.0;1201.0;1056.0;1156.0;1144.0;1756.0;1144.0 2 98.0345:[C]([C])([C][C][O])[C][O];99.0372:[C]([C])([C][C][O])[C][O];110.0333:[c]([C]N=[C][O])[c]O[C];111.0407:[c]([C]N=[C][O])[c]O[C];112.0491:[C]([C])([C][C][O])C(=[N])[O];116.0699:[C]([C])([C][C][O])C(=[N])[O];127.0365:[c]1[c][c][c]c([c]1)[C][C]=N[C];139.0726:[c]([c])c([c][C]N=[C][O])O[C];140.0815:[C][C][C]([C]([C])C(=[N])[O])[C][O];141.0517:[c]1[c][c][c]c([c]1)[C][C]=N[C][C];142.0598:[c]1[c][c][c]c([c]1)[C][C]=N[C][C];155.0679:[c]1[c][c][c]c([c]1)[C][C]=N[C][C][C];156.0721:[c]1[c][c][c]c([c]1)[C][C]=N[C][C][C];170.0914:[c]1[c][c][c]c([c]1)[C][C]=N[C]([C])[C][C];171.0624:[c]1[c][c]c([C]N=C([C]([C])[C])[O])[c][c]1;183.1004:[c]1[c][c][c]c([c]1)[C][C]=N[C]([C][C])[C][C];186.0867:[c]1[c][c]c([C]N=C([C]([C])[C][C])[O])[c][c]1;188.1044:[c]1[c][c][c]c([c]1)[C]C(=N[C]([C])[C][C])[O];200.1021:[c]1[c][c]c([C]N=[C][C]([C])[C][C])c([c]1)O[C];215.0865:[c]1[c][c]c([C]N=C([C]([C])[C]([C])[C][O])[O])[c][c]1;227.2004:[C]1[C][C]([C]([C])C(=[N])[O])[C]([C]([C][C])C1([C])[C])[O];230.1124:[c]1[c][c]c([C]N=C([C]([C])[C]([C])[C])[O])c([c]1)O[C];243.1195:[c]1[c][c]c([C]N=C([C]([C])[C]([C][C])[C])[O])c([c]1)O[C];287.1459:[c]1[c][c]c([C]N=C([C][C]2[C][C][C]([C])[C][C]2[O])[O])c([c]1)O[C];422.22:[c]([c])[c]c([c][c])[C]C(=N[C][C]([C])[C][C]([C][C]([C])C(=N[C]c1[c][c][c][c]c1O[C])[O])[O])[O];463.294:[c]1[c][c][c]c([c]1)[C]C(=N[C]2[C][C]C([C])([C][C][C][C]C(=N[C]c3[c][c][c][c]c3O[C])[O])[C][C]2[C])[O] 506.314457824 CNP0004446 C31H42N2O4 98.0345:[C5H8O2-2H]+;99.0372:[C5H8O2-H]+;110.0333:[C5H6NO2-2H]+;111.0407:[C5H6NO2-H]+;112.0491:[C5H8NO2-2H]+;116.0699:[C5H8NO2+H]+H+;127.0365:[C9H7N-2H]+;139.0726:[C7H8NO2]+H+;140.0815:[C7H12NO2-2H]+;141.0517:[C10H9N-2H]+;142.0598:[C10H9N-H]+;155.0679:[C11H11N-2H]+;156.0721:[C11H11N-H]+;170.0914:[C12H13N-H]+;171.0624:[C11H11NO-2H]+;183.1004:[C13H15N-2H]+;186.0867:[C12H13NO-H]+;188.1044:[C12H15NO-H]+;200.1021:[C13H15NO-H]+;215.0865:[C13H14NO2-H]+;227.2004:[C13H22NO2+2H]+H+;230.1124:[C14H16NO2]+;243.1195:[C15H18NO2-H]+;287.1459:[C17H22NO3-H]+;422.22:[C25H31N2O4-H]+;463.294:[C29H37N2O3+H]+H+ UHFFFAOYSA JBYQJSGGGIPCKF 252.11409451292417 98.0345_229.3;99.0372_78.6;110.0333_116.3;111.0407_262.0;112.0491_524.1;116.0699_65.5;127.0365_163.8;139.0726_127.7;140.0815_65.5;141.0517_75.3;142.0598_999.0;155.0679_491.3;156.0721_158.9;170.0914_126.1;171.0624_802.5;183.1004_88.4;186.0867_106.5;188.1044_72.1;200.1021_163.8;215.0865_88.4;227.2004_212.9;230.1124_103.2;243.1195_474.9;287.1459_245.7;422.22_212.9;463.294_78.6 26 37 1215 1215_CNP0004446 0.43004169384762464 0.3817323341812722 InChI=1S/C31H42N2O4/c1-20(30(36)32-19-23-10-12-24(37-4)13-11-23)25-14-16-31(3)17-15-26(21(2)28(31)29(25)35)33-27(34)18-22-8-6-5-7-9-22/h5-13,20-21,25-26,28-29,35H,14-19H2,1-4H3,(H,32,36)(H,33,34) 1756.0;1509.0;1409.0;1144.0;1201.0;1101.0;1256.0;1572.0;1201.0;1256.0;1156.0;1256.0;1156.0;1156.0;1256.0;1256.0;1156.0;796.0;1156.0;1156.0;1201.0;1056.0;1156.0;1144.0 2 98.0345:[C]([C])([C][C][O])[C][O];99.0372:[C]([C])([C][C][O])[C][O];112.0491:[C]([C])([C][C][O])C(=[N])[O];116.0699:[C]([C])([C][C][O])C(=[N])[O];127.0365:[c]1[c][c][c]c([c]1)[C][C]=N[C];139.0726:[c]([c][c][C]N=[C][O])[c]O[C];140.0815:[C][C][C]([C]([C])C(=[N])[O])[C][O];141.0517:[c]1[c][c][c]c([c]1)[C][C]=N[C][C];142.0598:[c]1[c][c][c]c([c]1)[C][C]=N[C][C];155.0679:[c]1[c][c][c]c([c]1)[C][C]=N[C][C][C];156.0721:[c]1[c][c][c]c([c]1)[C][C]=N[C][C][C];170.0914:[c]1[c][c][c]c([c]1)[C][C]=N[C]([C])[C][C];171.0624:[c]1[c]c([c][c][c]1)[C]N=C([C]([C])[C])[O];183.1004:[c]1[c][c][c]c([c]1)[C][C]=N[C]([C][C])[C][C];186.0867:[c]1[c]c([c][c][c]1)[C]N=C([C]([C])[C][C])[O];188.1044:[c]1[c][c][c]c([c]1)[C]C(=N[C]([C])[C][C])[O];200.1021:[c]1[c]c([c][c]c1O[C])[C]N=[C][C]([C])[C][C];215.0865:[c]1[c]c([c][c][c]1)[C]N=C([C]([C])[C]([C])[C][O])[O];227.2004:[C]1[C][C]([C]([C])C(=[N])[O])[C]([C]([C][C])C1([C])[C])[O];230.1124:[c]1[c]c([c][c]c1O[C])[C]N=C([C]([C])[C]([C])[C])[O];243.1195:[c]1[c]c([c][c]c1O[C])[C]N=C([C]([C])[C]([C][C])[C])[O];287.1459:[c]1[c]c([c][c]c1O[C])[C]N=C([C][C]2[C][C][C]([C])[C][C]2[O])[O];422.22:[c]([c])[c]c([c][c])[C]C(=N[C][C]([C])[C][C]([C][C]([C])C(=N[C]c1[c][c]c([c][c]1)O[C])[O])[O])[O];463.294:[c]1[c][c][c]c([c]1)[C]C(=N[C]2[C][C]C([C])([C][C][C][C]C(=N[C]c3[c][c]c([c][c]3)O[C])[O])[C][C]2[C])[O] 506.314457824 CNP0283892 C31H42N2O4 98.0345:[C5H8O2-2H]+;99.0372:[C5H8O2-H]+;112.0491:[C5H8NO2-2H]+;116.0699:[C5H8NO2+H]+H+;127.0365:[C9H7N-2H]+;139.0726:[C7H8NO2]+H+;140.0815:[C7H12NO2-2H]+;141.0517:[C10H9N-2H]+;142.0598:[C10H9N-H]+;155.0679:[C11H11N-2H]+;156.0721:[C11H11N-H]+;170.0914:[C12H13N-H]+;171.0624:[C11H11NO-2H]+;183.1004:[C13H15N-2H]+;186.0867:[C12H13NO-H]+;188.1044:[C12H15NO-H]+;200.1021:[C13H15NO-H]+;215.0865:[C13H14NO2-H]+;227.2004:[C13H22NO2+2H]+H+;230.1124:[C14H16NO2]+;243.1195:[C15H18NO2-H]+;287.1459:[C17H22NO3-H]+;422.22:[C25H31N2O4-H]+;463.294:[C29H37N2O3+H]+H+ UHFFFAOYSA RZFXLTWHAWFPGY 246.5993826236891 98.0345_229.3;99.0372_78.6;112.0491_524.1;116.0699_65.5;127.0365_163.8;139.0726_127.7;140.0815_65.5;141.0517_75.3;142.0598_999.0;155.0679_491.3;156.0721_158.9;170.0914_126.1;171.0624_802.5;183.1004_88.4;186.0867_106.5;188.1044_72.1;200.1021_163.8;215.0865_88.4;227.2004_212.9;230.1124_103.2;243.1195_474.9;287.1459_245.7;422.22_212.9;463.294_78.6 24 37 1215 1215_CNP0283892 0.42746412344439144 0.359261222648302 InChI=1S/C29H46O7/c1-18(16-24(32)35-7)8-9-21-28(5)13-10-19-26(2,3)22(36-25(33)17-23(30)31)12-14-27(19,4)20(28)11-15-29(21,6)34/h16,19-22,34H,8-15,17H2,1-7H3,(H,30,31) 796.0;1492.0;448.0;348.0;1044.0;696.0;896.0;796.0;448.0;1056.0;796.0;696.0;1056.0;1156.0;1056.0;1156.0;1044.0;796.0;796.0;696.0;796.0;1044.0 2 83.0105:[C]=[C]C(=O)O[C];98.0345:[C]([C])=[C]C(=O)O[C];99.0372:[C]([C])=[C]C(=O)O[C];110.0333:[C][C][C]=[C]C(=O)O[C];111.0407:[C][C][C]=[C]C(=O)O[C];112.0491:C([C])([C])=[C]C(=O)O[C];127.0365:[C][C][C]OC([C][C]=O)=O;139.0726:[C]([C]C([C])=[C]C(=O)O[C])[C];140.0815:[C]([C]C([C])=[C]C(=O)O[C])[C];141.0517:[C]([C]C(=O)O[C][C]([C])[C])=O;142.0598:[C]([C]C(=O)O[C][C]([C])[C])=O;155.0679:[C]([C])([C]([C])[C])OC([C][C]=O)=O;156.0721:[C]([C])([C]([C])[C])OC([C][C]=O)=O;170.0914:[C]([C][C]=[C]C(=O)O[C])[C][C]([C])[O];171.0624:[C]([C])([C]([C])[C])OC([C]C(=O)[O])=O;183.1004:[C]([C]C([C])=[C]C(=O)O[C])[C][C]([C])[O];186.0867:[C][C][C]([C]([C])[C])OC([C]C(=O)[O])=O;188.1044:[C][C][C]([C]([C])[C])OC([C]C(=O)[O])=O;200.1021:[C]([C])C([C])([C])[C]([C])OC([C]C(=O)[O])=O;422.22:[C]([C]C([C])=[C]C(=O)O[C])[C]([C]([C])[C]([C])[C]([C])[C][C][C]OC([C]C(=O)[O])=O)C([C])([C])[O];449.2441:[C]([C][C]=[C]C(=O)O[C])[C]1C2([C])[C][C][C]C([C])([C][C][C]OC([C]C(=O)[O])=O)[C]2[C][C]C1([C])[O];463.294:[C]([C]C([C])=[C]C(=O)O[C])[C]C1([C])[C][C][C]2C([C])([C])[C]([C][C]C2([C])[C]1[C][C])OC([C]C(=O)[O])=O 506.3243538119999 CNP0121702 C29H46O7 83.0105:[C4H4O2-H]+;98.0345:[C5H7O2-H]+;99.0372:[C5H7O2]+;110.0333:[C6H8O2-2H]+;111.0407:[C6H8O2-H]+;112.0491:[C6H9O2-H]+;127.0365:[C6H6O3]+H+;139.0726:[C8H12O2-H]+;140.0815:[C8H12O2]+;141.0517:[C7H8O3]+H+;142.0598:[C7H8O3+H]+H+;155.0679:[C8H10O3]+H+;156.0721:[C8H10O3+H]+H+;170.0914:[C9H13O3]+H+;171.0624:[C8H12O4-H]+;183.1004:[C10H16O3-H]+;186.0867:[C9H14O4]+;188.1044:[C9H14O4+H]+H+;200.1021:[C10H15O4]+H+;422.22:[C23H35O7-H]+;449.2441:[C25H37O7]+;463.294:[C27H42O6]+H+ UHFFFAOYSA WZPRGXSKTPRFRQ 232.08302722303 83.0105_162.1;98.0345_229.3;99.0372_78.6;110.0333_116.3;111.0407_262.0;112.0491_524.1;127.0365_163.8;139.0726_127.7;140.0815_65.5;141.0517_75.3;142.0598_999.0;155.0679_491.3;156.0721_158.9;170.0914_126.1;171.0624_802.5;183.1004_88.4;186.0867_106.5;188.1044_72.1;200.1021_163.8;422.22_212.9;449.2441_73.7;463.294_78.6 22 37 1215 1215_CNP0121702 0.7523137520999839 0.3409652539213124 InChI=1S/C29H46O7/c1-16(7-10-24(32)34-6)20-8-9-21-25-22(12-14-28(20,21)4)29(5)13-11-19(35-17(2)30)15-23(29)27(26(25)33)36-18(3)31/h16,19-23,25-27,33H,7-15H2,1-6H3 1156.0;896.0;796.0;1492.0;360.0;1244.0;1144.0;1492.0;1044.0;1044.0;1492.0;1392.0;1492.0;1392.0;1392.0;1392.0;1056.0;1392.0;1392.0;1392.0;1492.0;1392.0;1144.0 2 83.0105:C([C])(=O)O[C][C];98.0345:[C]([C][C])C(=O)O[C];99.0372:C([C])(=O)O[C]([C])[C];111.0407:[C]([C][C][C])C(=O)O[C];112.0491:[C]([C][C][C])C(=O)O[C];127.0365:C([C])(=O)O[C][C]([C][C])[O];139.0726:[C]1[C][C]([C][C][C]1[C])O[C]=O;140.0815:[C]1[C][C]([C][C][C]1[C])O[C]=O;141.0517:C([C])(=O)O[C][C]([C][C][C])[O];142.0598:C([C])(=O)O[C][C]([C][C][C])[O];155.0679:C([C])(=O)O[C]([C][C]([C])[C])[C][O];156.0721:C([C])(=O)O[C]([C][C]([C])[C])[C][O];170.0914:C([C])(=O)O[C]([C]([C])[C]([C])[C])[C][O];171.0624:C([C])(=O)O[C][C][C][C]OC([C])=O;183.1004:[C]1[C][C]([C][C]([C]OC([C])=O)[C]1[C])[O];186.0867:C([C])(=O)O[C]([C])[C][C][C]OC([C])=O;200.1021:[C][C][C]([C][C][C]OC([C])=O)OC([C])=O;215.0865:C([C])(=O)O[C]([C])[C][C][C]([C][O])OC([C])=O;227.0898:C([C])(=O)O[C]([C])[C][C][C]([C]([C])[O])OC([C])=O;230.1124:[C][C][C]([C][C][C]([C][O])OC([C])=O)OC([C])=O;243.1195:[C]1[C][C]([C][C]([C]([C][O])OC([C])=O)[C]1[C])O[C]=O;449.2441:[C]([C][C]([C])[C][C]([C])[C][C]1[C]C2([C])[C][C][C]([C][C]2[C]([C]1[O])OC([C])=O)OC([C])=O)C(=O)O[C];463.294:[C]1[C][C]([C]([C])[C][C]C(=O)O[C])C2([C])[C][C][C]3[C]([C]12)[C]([C]([C]4[C][C]([C][C]C34[C])[O])OC([C])=O)[O] 506.3243538119999 CNP0264155 C29H46O7 83.0105:[C4H4O2-H]+;98.0345:[C5H8O2-2H]+;99.0372:[C5H8O2-H]+;111.0407:[C6H9O2-2H]+;112.0491:[C6H9O2-H]+;127.0365:[C6H8O3-H]+;139.0726:[C8H11O2]+;140.0815:[C8H11O2]+H+;141.0517:[C7H10O3-H]+;142.0598:[C7H10O3]+;155.0679:[C8H12O3-H]+;156.0721:[C8H12O3]+;170.0914:[C9H14O3]+;171.0624:[C8H11O4]+;183.1004:[C10H15O3]+;186.0867:[C9H13O4]+H+;200.1021:[C10H15O4]+H+;215.0865:[C10H15O5]+;227.0898:[C11H16O5-H]+;230.1124:[C11H17O5]+H+;243.1195:[C12H17O5+H]+H+;449.2441:[C25H38O7-H]+;463.294:[C27H43O6]+ UHFFFAOYSA JZDQBLXGMKYPDO 220.2638172987393 83.0105_162.1;98.0345_229.3;99.0372_78.6;111.0407_262.0;112.0491_524.1;127.0365_163.8;139.0726_127.7;140.0815_65.5;141.0517_75.3;142.0598_999.0;155.0679_491.3;156.0721_158.9;170.0914_126.1;171.0624_802.5;183.1004_88.4;186.0867_106.5;200.1021_163.8;215.0865_88.4;227.0898_122.8;230.1124_103.2;243.1195_474.9;449.2441_73.7;463.294_78.6 23 37 1215 1215_CNP0264155 0.6013711116245718 0.3138026710882531 InChI=1S/C29H46O7/c1-15-16(2)24(36-22(15)14-30)25(33)28(5,34)23-8-11-29(35)19-13-21(32)20-12-17(31)6-9-26(20,3)18(19)7-10-27(23,29)4/h13,15-18,20,22-25,30-31,33-35H,6-12,14H2,1-5H3 1392.0;1492.0;1044.0;796.0;1244.0;696.0;1392.0;1392.0;896.0;796.0;696.0;896.0;896.0;908.0;896.0;696.0;1144.0;1492.0 2 83.0105:[C](=[C][C]=O)[C][O];98.0345:[C]([C])([C][C][C]=O)[O];99.0372:[C]([C])C([C])([C][O])[O];110.0333:[C]([C][C]C([C]=[C])=O)[O];111.0407:[C]([C][C]C([C]=[C])=O)[O];112.0491:[C]1([C])[C][C]([C][O])O[C]1;139.0726:[C]1[C][C]([C][C]([C]=O)[C]1[C])[O];140.0815:[C]1[C][C]([C][C]([C]=O)[C]1[C])[O];142.0598:[C]1([C])[C][C]([C][O])O[C]1[C][O];170.0914:[C]1([C])[C]([C])[C]([C]([C]([C])[O])[O])O[C]1;183.1004:[C]1([C])[C]([C])[C]([C]([C]([C])[O])[O])O[C]1[C];186.0867:[C]1([C])[C][C]([C][O])O[C]1[C]([C]([C])[O])[O];188.1044:[C]1([C])[C][C]([C][O])O[C]1[C]([C]([C])[O])[O];200.1021:[C]1([C])[C][C]([C][O])O[C]1[C](C([C])([C])[O])[O];243.1195:[C]1[C][C]([C]([C])[C]1[O])C([C])([C]([C]O[C][C][O])[O])[O];435.2344:[C]1[C][C]([C][C]2C([C]=C3[C]([C][C]C4([C])[C]([C][C]C34[O])C([C])([C]([C]O[C][C][O])[O])[O])[C]12)=O)[O];449.2441:[C]1[C][C]([C][C]2C([C]=C3[C]([C][C]C4([C])[C]([C][C]C34[O])C([C])([C]([C]O[C][C][O])[O])[O])C12[C])=O)[O];463.294:[C]1[C][C]2C(=[C]C([C]([C])C2([C])[C])=O)C3([C][C][C](C13[C])C([C])([C]([C]4[C]([C])[C]([C])[C]([C][O])O4)[O])[O])[O] 506.3243538119999 CNP0091408 C29H46O7 83.0105:[C4H2O2]+H+;98.0345:[C5H7O2-H]+;99.0372:[C5H9O2-2H]+;110.0333:[C6H6O2]+;111.0407:[C6H6O2]+H+;112.0491:[C6H10O2-2H]+;139.0726:[C8H12O2-H]+;140.0815:[C8H12O2]+;142.0598:[C7H12O3-2H]+;170.0914:[C9H16O3-2H]+;183.1004:[C10H17O3-2H]+;186.0867:[C9H16O4-2H]+;188.1044:[C9H16O4]+;200.1021:[C10H17O4-H]+;243.1195:[C12H20O5-H]+;435.2344:[C24H35O7]+;449.2441:[C25H38O7-H]+;463.294:[C27H42O6]+H+ UHFFFAOYSA ANOAFESWXJBXPF 202.71676781585091 83.0105_162.1;98.0345_229.3;99.0372_78.6;110.0333_116.3;111.0407_262.0;112.0491_524.1;139.0726_127.7;140.0815_65.5;142.0598_999.0;170.0914_126.1;183.1004_88.4;186.0867_106.5;188.1044_72.1;200.1021_163.8;243.1195_474.9;435.2344_132.7;449.2441_73.7;463.294_78.6 18 37 1215 1215_CNP0091408 0.7942273134838325 0.3130927498178789 InChI=1S/C31H42N2O4/c1-20(34)26-10-11-27-25-9-6-22-18-23(12-15-30(22,2)28(25)13-16-31(26,27)3)33-37-19-29(36)32-17-14-21-4-7-24(35)8-5-21/h4-5,7-8,18,25-28,35H,6,9-17,19H2,1-3H3,(H,32,36) 1509.0;1409.0;770.0;1492.0;348.0;1773.0;1509.0;1409.0;1509.0;1446.0;1446.0;1546.0;1546.0;1244.0;1156.0;1520.0;1056.0;1320.0;1656.0;1144.0 2 83.0105:[C]([C]ON=[C])[O];98.0345:[C]([C])=NO[C][C][O];99.0372:[C]([C])N=C([C][O])[O];110.0333:C([C])([C])=NO[C][C][O];111.0407:[C][C][C]=NO[C][C][O];112.0491:[C][C][C]=NO[C][C][O];116.0699:[C][C][C]=NO[C][C][O];139.0726:[C]([C]c([c])[c])N=C([C][O])[O];140.0815:[C]([C]c([c])[c])N=C([C][O])[O];170.0914:[c]([c][c][C][C]N=C([C][O])[O])[c][O];183.1004:[c]([c][c][C][C]N=C([C][O])[O])c([c])[O];188.1044:[C]1[C]C2=[C]C([C][C]C2([C])[C][C]1)=NO[C];215.0865:[c]1[c]c([c][c][c]1)[C][C]N=C([C]ON=[C][C])[O];227.0898:[c]1[c]c([c][c][c]1)[C][C]N=C([C]ON=C([C])[C])[O];230.1124:[c]1[c]c([c][c][c]1)[C][C]N=C([C]ON=[C][C][C])[O];243.1195:[c]1[c]c([c][c][c]1)[C][C]N=C([C]ON=C([C][C])[C])[O];259.1144:[c]([c]c([c])[C][C]N=C([C]ON=[C][C]=[C][C])[O])c([c])[O];287.1459:[c]1[c]c([c][c]c1[O])[C][C]N=C([C]ON=C2[C][C][C][C]=[C]2)[O];449.2441:[c]1[c]c([c][c]c1[O])[C][C]N=C([C]ON=C2[C][C]C([C])([C]=[C]2)[C]3[C][C]C([C])([C]C([C])=O)[C][C]3)[O];463.294:[c]1[c]c([c][c]c1[O])[C][C]N=C([C]ON=C2[C][C]C3([C])C([C][C][C]4[C]5[C][C][C]C5([C])[C][C][C]43)=[C]2)[O] 506.314457824 CNP0386036 C31H42N2O4 83.0105:[C3H3NO2-2H]+;98.0345:[C4H5NO2-H]+;99.0372:[C4H7NO2-2H]+;110.0333:[C5H6NO2-2H]+;111.0407:[C5H7NO2-2H]+;112.0491:[C5H7NO2-H]+;116.0699:[C5H7NO2+2H]+H+;139.0726:[C7H9NO2]+;140.0815:[C7H9NO2]+H+;170.0914:[C8H10NO3+H]+H+;183.1004:[C9H11NO3+H]+H+;188.1044:[C12H16NO-2H]+;215.0865:[C12H12N2O2-H]+;227.0898:[C13H13N2O2-2H]+;230.1124:[C13H14N2O2]+;243.1195:[C14H15N2O2]+;259.1144:[C14H15N2O3]+;287.1459:[C16H17N2O3+H]+H+;449.2441:[C27H34N2O4-H]+;463.294:[C29H39N2O3]+ UHFFFAOYSA KGBLDQMBZWQJJO 202.25815812704596 83.0105_162.1;98.0345_229.3;99.0372_78.6;110.0333_116.3;111.0407_262.0;112.0491_524.1;116.0699_65.5;139.0726_127.7;140.0815_65.5;170.0914_126.1;183.1004_88.4;188.1044_72.1;215.0865_88.4;227.0898_122.8;230.1124_103.2;243.1195_474.9;259.1144_311.2;287.1459_245.7;449.2441_73.7;463.294_78.6 20 37 1215 1215_CNP0386036 0.3948766458432084 0.3130517555257808 InChI=1S/C29H46O7/c1-16(22(31)9-10-26(3,4)34)18-8-12-29(35)20-13-23(32)21-14-25(36-17(2)30)24(33)15-27(21,5)19(20)7-11-28(18,29)6/h13,16,18-19,21-22,24-25,31,33-35H,7-12,14-15H2,1-6H3 1156.0;1056.0;1592.0;1056.0;360.0;1256.0;1156.0;1056.0;1392.0;1056.0;1056.0;1656.0;1492.0;1044.0;1044.0;696.0;1392.0;1256.0;1244.0;796.0;1044.0;1392.0 2 83.0105:C([C])(=O)O[C][C];98.0345:C([C])(=O)O[C]([C])[C];99.0372:C([C])(=O)O[C]([C])[C];110.0333:C([C])(=O)O[C]([C])[C][C];111.0407:C([C])(=O)O[C]([C])[C][C];112.0491:C([C])(=O)O[C]([C])[C][C];127.0365:C([C])(=O)O[C][C][C][C]=O;139.0726:[C]1([C][C][C]([C][C]1[C])[O])[C]=O;140.0815:[C]1([C][C][C]([C][C]1[C])[O])[C]=O;141.0517:C([C])(=O)O[C][C][C]C([C])=O;142.0598:C([C])(=O)O[C]([C][C])[C]([C])[O];155.0679:[C]1[C][C]([C]([C][C]1[C])[O])O[C]=O;156.0721:[C]1[C][C]([C]([C][C]1[C])[O])O[C]=O;170.0914:C([C])(=O)O[C]1[C][C][C]([C])[C][C]1[O];171.0624:C([C])(=O)O[C]([C][C][C]=O)[C]([C])[O];183.1004:C([C])(=O)O[C]1[C][C]([C]=O)[C]([C])[C][C]1;186.0867:[C]1([C][C]([C]([C][C]1[C])[O])O[C]=O)[C]=O;200.1021:C([C])(=O)O[C]1[C][C]([C]=O)[C]([C])[C][C]1[O];227.2004:[C]([C][C]([C]([C])[C]([C])[C]([C])[C][C])[O])C([C])([C])[O];253.1045:C([C])(=O)O[C]1[C][C](C([C]=[C][C][O])=O)[C]([C])[C][C]1[O];449.2441:[C]([C][C]([C]([C])[C][C][C][C](C1=[C]C([C]2[C][C]([C]([C]C2([C])[C]1)[O])OC([C])=O)=O)[O])[O])C([C])([C])[O];463.294:[C]([C][C]([C]([C])[C]1[C][C]C2(C3=[C]C([C]4[C][C]([C]([C]C4([C])[C]3[C][C]C12[C])[O])[O])=O)[O])[O])C([C])([C])[O] 506.3243538119999 CNP0228464 C29H46O7 83.0105:[C4H4O2-H]+;98.0345:[C5H6O2]+;99.0372:[C5H6O2]+H+;110.0333:[C6H8O2-2H]+;111.0407:[C6H8O2-H]+;112.0491:[C6H8O2]+;127.0365:[C6H7O3]+;139.0726:[C8H11O2]+;140.0815:[C8H11O2]+H+;141.0517:[C7H8O3]+H+;142.0598:[C7H11O3-H]+;155.0679:[C8H11O3]+;156.0721:[C8H11O3]+H+;170.0914:[C9H14O3]+;171.0624:[C8H11O4]+;183.1004:[C10H12O3+2H]+H+;186.0867:[C9H11O4+2H]+H+;200.1021:[C10H14O4+H]+H+;227.2004:[C14H27O2]+;253.1045:[C13H16O5]+H+;449.2441:[C25H39O7-2H]+;463.294:[C27H43O6]+ UHFFFAOYSA HSADMKYEQWKERB 202.2316757826981 83.0105_162.1;98.0345_229.3;99.0372_78.6;110.0333_116.3;111.0407_262.0;112.0491_524.1;127.0365_163.8;139.0726_127.7;140.0815_65.5;141.0517_75.3;142.0598_999.0;155.0679_491.3;156.0721_158.9;170.0914_126.1;171.0624_802.5;183.1004_88.4;186.0867_106.5;200.1021_163.8;227.2004_212.9;253.1045_73.7;449.2441_73.7;463.294_78.6 22 37 1215 1215_CNP0228464 0.8135442774611182 0.2997435978366644 InChI=1S/C29H46O7/c1-16(7-10-24(32)34-6)20-8-9-21-25-22(12-14-28(20,21)4)29(5)13-11-19(35-17(2)30)15-23(29)26(33)27(25)36-18(3)31/h16,19-23,25-27,33H,7-15H2,1-6H3 1156.0;896.0;796.0;1492.0;360.0;1592.0;1244.0;1144.0;1492.0;1044.0;1044.0;1492.0;1392.0;1492.0;1392.0;1044.0;796.0;1392.0;1492.0;1392.0;1144.0 2 83.0105:C([C])(=O)O[C][C];98.0345:[C]([C][C])C(=O)O[C];99.0372:C([C])(=O)O[C]([C])[C];110.0333:C([C])(=O)O[C][C][C][C];111.0407:[C]([C][C][C])C(=O)O[C];112.0491:[C]([C][C][C])C(=O)O[C];127.0365:C([C])(=O)O[C]([C][C])[C][O];139.0726:[C]1[C][C]([C][C][C]1[C])O[C]=O;140.0815:[C]1[C][C]([C][C][C]1[C])O[C]=O;141.0517:C([C])(=O)O[C]([C][C][C])[C][O];142.0598:C([C])(=O)O[C]([C][C][C])[C][O];155.0679:C([C])(=O)O[C][C]([C][C]([C])[C])[O];156.0721:C([C])(=O)O[C][C]([C][C]([C])[C])[O];170.0914:[C]1[C][C]([C][C]([C][O])[C]1[C])O[C]=O;183.1004:[C]1[C][C]([C][C]([C][O])[C]1[C])OC([C])=O;215.0865:C([C])(=O)O[C]([C])[C][C][C]([C]OC([C])=O)[O];227.0898:C([C])(=O)O[C]([C])[C][C][C]([C]([C])OC([C])=O)[O];230.1124:[C][C][C]([C][C][C]([C]OC([C])=O)[O])OC([C])=O;243.1195:[C]1[C][C]([C][C]([C]([C]OC([C])=O)[O])[C]1[C])O[C]=O;449.2441:[C]([C][C]([C])[C][C]([C])[C][C]1[C]C2([C])[C][C][C]([C][C]2[C]([C]1OC([C])=O)[O])OC([C])=O)C(=O)O[C];463.294:[C]1[C][C]([C]([C])[C][C]C(=O)O[C])C2([C])[C][C][C]3[C]([C]12)[C]([C]([C]4[C][C]([C][C]C34[C])[O])[O])OC([C])=O 506.3243538119999 CNP0184201 C29H46O7 83.0105:[C4H4O2-H]+;98.0345:[C5H8O2-2H]+;99.0372:[C5H8O2-H]+;110.0333:[C6H8O2-2H]+;111.0407:[C6H9O2-2H]+;112.0491:[C6H9O2-H]+;127.0365:[C6H8O3-H]+;139.0726:[C8H11O2]+;140.0815:[C8H11O2]+H+;141.0517:[C7H10O3-H]+;142.0598:[C7H10O3]+;155.0679:[C8H12O3-H]+;156.0721:[C8H12O3]+;170.0914:[C9H13O3]+H+;183.1004:[C10H16O3-H]+;215.0865:[C10H15O5]+;227.0898:[C11H16O5-H]+;230.1124:[C11H17O5]+H+;243.1195:[C12H17O5+H]+H+;449.2441:[C25H38O7-H]+;463.294:[C27H43O6]+ UHFFFAOYSA QJWBSGXUIPTEID 193.6345956400545 83.0105_162.1;98.0345_229.3;99.0372_78.6;110.0333_116.3;111.0407_262.0;112.0491_524.1;127.0365_163.8;139.0726_127.7;140.0815_65.5;141.0517_75.3;142.0598_999.0;155.0679_491.3;156.0721_158.9;170.0914_126.1;183.1004_88.4;215.0865_88.4;227.0898_122.8;230.1124_103.2;243.1195_474.9;449.2441_73.7;463.294_78.6 21 37 1215 1215_CNP0184201 0.5878158811931005 0.2902211797385005 InChI=1S/C29H46O7/c1-16(2)17(8-11-30)12-25(34)28(5,35)24-7-10-29(36)19-13-21(31)20-14-22(32)23(33)15-26(20,3)18(19)6-9-27(24,29)4/h8,13,16,18,20,22-25,30,32-36H,6-7,9-12,14-15H2,1-5H3 1392.0;896.0;1044.0;796.0;696.0;612.0;1392.0;1244.0;1144.0;1756.0;1056.0;1144.0;1044.0;896.0;796.0;696.0;896.0;1244.0 2 83.0105:[C](=[C][C]=O)[C][O];98.0345:[C]([C]=[C][C][C][O])[O];99.0372:[C]([C]=[C][C][C][O])[O];110.0333:[C]([C])[C]([C]=[C][C]=O)[O];111.0407:[C]1[C][C]([C]([C][C]1)[O])[O];112.0491:[C]1[C][C]([C]([C][C]1)[O])[O];127.0365:[C]([C][C]([C][O])[O])C([C])=O;139.0726:[C]1([C][C][C]([C][C]1[C])[O])[C]=O;140.0815:[C]1[C][C]([C]([C])[C]1[O])[C]([C])[O];141.0517:[C]1([C][C]([C]([C][C]1)[O])[O])[C]=O;142.0598:[C]([C]=[C][C][C]([C]([C])[O])[O])[O];155.0679:[C]1([C][C]([C]([C][C]1[C])[O])[O])[C]=O;156.0721:[C]1([C][C]([C]([C][C]1[C])[O])[O])[C]=O;170.0914:[C]([C]=C([C][C]([C]([C])[O])[O])[C][C])[O];183.1004:[C]([C]=C([C][C](C([C])([C])[O])[O])[C][C])[O];435.2344:[C]1[C][C]([C]([C])C1(C2=[C]C([C]3[C][C]([C]([C]C3([C])[C]2)[O])[O])=O)[O])C([C])([C]([C][C]=[C][C][O])[O])[O];449.2441:[C]1[C][C]2C(=[C]C([C]3[C][C]([C]([C][C]23)[O])[O])=O)C4([C][C][C](C14[C])C([C])([C]([C][C]=[C][C][O])[O])[O])[O];463.294:[C]1[C][C]2C(=[C]C([C]3[C][C]([C]([C]C23[C])[O])[O])=O)C4([C][C][C](C14[C])C([C])([C]([C][C][C]([C])[C])[O])[O])[O] 506.3243538119999 CNP0422774 C29H46O7 83.0105:[C4H2O2]+H+;98.0345:[C5H8O2-2H]+;99.0372:[C5H8O2-H]+;110.0333:[C6H6O2]+;111.0407:[C6H9O2-2H]+;112.0491:[C6H9O2-H]+;127.0365:[C6H8O3-H]+;139.0726:[C8H10O2]+H+;140.0815:[C8H13O2-H]+;141.0517:[C7H9O3]+;142.0598:[C7H12O3-2H]+;155.0679:[C8H12O3-H]+;156.0721:[C8H12O3]+;170.0914:[C9H16O3-2H]+;183.1004:[C10H17O3-2H]+;435.2344:[C24H35O7]+;449.2441:[C25H36O7]+H+;463.294:[C27H42O6]+H+ UHFFFAOYSA JHBBUAIBYMEEGM 187.48310619620568 83.0105_162.1;98.0345_229.3;99.0372_78.6;110.0333_116.3;111.0407_262.0;112.0491_524.1;127.0365_163.8;139.0726_127.7;140.0815_65.5;141.0517_75.3;142.0598_999.0;155.0679_491.3;156.0721_158.9;170.0914_126.1;183.1004_88.4;435.2344_132.7;449.2441_73.7;463.294_78.6 18 37 1215 1215_CNP0422774 0.6665529376521454 0.2891287599001824 InChI=1S/C29H46O7/c1-15(2)17(16(3)30)11-25(34)28(6,35)24-8-10-29(36)19-12-21(31)20-13-22(32)23(33)14-26(20,4)18(19)7-9-27(24,29)5/h12,16-18,20,22-25,30,32-36H,1,7-11,13-14H2,2-6H3 1392.0;1244.0;1492.0;796.0;1244.0;448.0;1392.0;1244.0;1144.0;1756.0;1056.0;896.0;1044.0;1044.0;796.0;696.0;896.0;1244.0 2 83.0105:[C](=[C][C]=O)[C][O];98.0345:[C](=[C][C]=O)[C]([C])[O];99.0372:[C]([C])(C([C])([C])[O])[O];110.0333:[C]([C])[C]([C]=[C][C]=O)[O];111.0407:[C]1[C][C]([C]([C][C]1)[O])[O];112.0491:[C]1[C][C]([C]([C][C]1)[O])[O];127.0365:[C]([C][C]([C][O])[O])C([C])=O;139.0726:[C]1([C][C][C]([C][C]1[C])[O])[C]=O;140.0815:C(=[C])([C])[C][C][C]([C]([C])[O])[O];141.0517:[C]1([C][C]([C]([C][C]1)[O])[O])[C]=O;142.0598:[C]1([C][C]([C]([C][C]1)[O])[O])[C]=O;155.0679:[C]1([C][C]([C]([C][C]1[C])[O])[O])[C]=O;156.0721:[C]1([C][C]([C]([C][C]1[C])[O])[O])[C]=O;170.0914:[C](=[C])[C]([C][C]([C]([C])[O])[O])[C]([C])[O];183.1004:[C](=[C])[C]([C][C](C([C])([C])[O])[O])[C]([C])[O];435.2344:[C]1[C][C]([C]([C])C1(C2=[C]C([C]3[C][C]([C]([C]C3([C])[C]2)[O])[O])=O)[O])C([C])([C]([C][C][C]([C])[O])[O])[O];449.2441:[C]1[C][C]2C(=[C]C([C]3[C][C]([C]([C]C23[C])[O])[O])=O)C4([C][C][C](C14[C])C([C])([C]([C][C][C][O])[O])[O])[O];463.294:[C]1[C][C]2C(=[C]C([C]3[C][C]([C]([C]C23[C])[O])[O])=O)C4([C][C][C](C14[C])C([C])([C]([C][C]C(=[C])[C])[O])[O])[O] 506.3243538119999 CNP0228099 C29H46O7 83.0105:[C4H2O2]+H+;98.0345:[C5H4O2+H]+H+;99.0372:[C5H9O2-2H]+;110.0333:[C6H6O2]+;111.0407:[C6H9O2-2H]+;112.0491:[C6H9O2-H]+;127.0365:[C6H8O3-H]+;139.0726:[C8H10O2]+H+;140.0815:[C8H14O2-2H]+;141.0517:[C7H9O3]+;142.0598:[C7H9O3]+H+;155.0679:[C8H12O3-H]+;156.0721:[C8H12O3]+;170.0914:[C9H16O3-2H]+;183.1004:[C10H17O3-2H]+;435.2344:[C24H37O7-2H]+;449.2441:[C25H38O7-H]+;463.294:[C27H41O6+H]+H+ UHFFFAOYSA VEIMPAGTQSNXNE 186.77740213717465 83.0105_162.1;98.0345_229.3;99.0372_78.6;110.0333_116.3;111.0407_262.0;112.0491_524.1;127.0365_163.8;139.0726_127.7;140.0815_65.5;141.0517_75.3;142.0598_999.0;155.0679_491.3;156.0721_158.9;170.0914_126.1;183.1004_88.4;435.2344_132.7;449.2441_73.7;463.294_78.6 18 37 1215 1215_CNP0228099 0.6747856217452509 0.2588776024459258 InChI=1S/C29H46O7/c1-16(25(36-17(2)30)9-10-26(3,4)34)18-8-12-29(35)20-13-22(31)21-14-23(32)24(33)15-27(21,5)19(20)7-11-28(18,29)6/h13,16,18-19,21,23-25,32-35H,7-12,14-15H2,1-6H3 1392.0;896.0;796.0;1592.0;360.0;1392.0;1244.0;896.0;1756.0;908.0;808.0;1044.0;896.0;796.0;696.0;896.0;1244.0;1156.0 2 83.0105:[C](=[C][C]=O)[C][O];98.0345:[C]([C])[C]OC([C])=O;99.0372:[C]([C])[C]OC([C])=O;110.0333:[C]([C])[C]([C]=[C][C]=O)[O];111.0407:[C]([C])([C])[C]OC([C])=O;112.0491:[C]([C])[C]([C])OC([C])=O;127.0365:[C]([C][C]([C][O])[O])C([C])=O;139.0726:[C]([C][C]OC([C])=O)[C]([C])[C];140.0815:[C]([C][C]OC([C])=O)[C]([C])[C];141.0517:[C]1([C][C]([C]([C][C]1)[O])[O])[C]=O;142.0598:[C]([C][C]O[C]=O)C([C])([C])[O];155.0679:[C]1([C][C]([C]([C][C]1[C])[O])[O])[C]=O;156.0721:[C]1([C][C]([C]([C][C]1[C])[O])[O])[C]=O;170.0914:[C]([C][C]([C])OC([C])=O)C([C])([C])[O];183.1004:[C]([C][C]([C][C])OC([C])=O)C([C])([C])[O];227.2004:[C]([C][C][C]([C])[C]1[C][C][C]([C]1[C])[O])C([C])([C])[O];449.2441:[C]([C][C]([C]([C])[C][C][C][C](C1=[C]C([C]2[C][C]([C]([C]C2([C])[C]1)[O])[O])=O)[O])OC([C])=O)C([C])([C])[O];463.294:[C]([C][C]([C]([C])[C]1[C][C]C2(C3=[C]C([C]4[C][C]([C]([C]C4([C])[C]3[C][C]C12[C])[O])[O])=O)[O])[O])C([C])([C])[O] 506.3243538119999 CNP0252382 C29H46O7 83.0105:[C4H2O2]+H+;98.0345:[C5H8O2-2H]+;99.0372:[C5H8O2-H]+;110.0333:[C6H6O2]+;111.0407:[C6H9O2-2H]+;112.0491:[C6H10O2-2H]+;127.0365:[C6H8O3-H]+;139.0726:[C8H13O2-2H]+;140.0815:[C8H13O2-H]+;141.0517:[C7H9O3]+;142.0598:[C7H12O3-2H]+;155.0679:[C8H12O3-H]+;156.0721:[C8H12O3]+;170.0914:[C9H16O3-2H]+;183.1004:[C10H17O3-2H]+;227.2004:[C14H25O2+H]+H+;449.2441:[C25H39O7-2H]+;463.294:[C27H43O6]+ UHFFFAOYSA KRSQECBETIPYJB 167.23513106424733 83.0105_162.1;98.0345_229.3;99.0372_78.6;110.0333_116.3;111.0407_262.0;112.0491_524.1;127.0365_163.8;139.0726_127.7;140.0815_65.5;141.0517_75.3;142.0598_999.0;155.0679_491.3;156.0721_158.9;170.0914_126.1;183.1004_88.4;227.2004_212.9;449.2441_73.7;463.294_78.6 18 37 1215 1215_CNP0252382 0.813868591451864 0.2336091977572264 InChI=1S/C29H46O7/c1-16-35-24(9-10-25(2,3)33)28(6,36-16)23-8-12-29(34)18-13-20(30)19-14-21(31)22(32)15-26(19,4)17(18)7-11-27(23,29)5/h13,16-17,19,21-24,31-34H,7-12,14-15H2,1-6H3 1392.0;896.0;796.0;1516.0;696.0;1392.0;1244.0;896.0;1756.0;1056.0;1144.0;1044.0;1044.0;796.0;696.0;896.0;1244.0;1616.0 2 83.0105:[C](=[C][C]=O)[C][O];98.0345:[C]1([C])O[C][C]([C])O1;99.0372:[C]1([C])O[C][C]([C])O1;110.0333:[C]([C])[C]([C]=[C][C]=O)[O];111.0407:[C]1[C][C]([C]([C][C]1)[O])[O];112.0491:[C]1([C])O[C]([C])[C]([C])O1;127.0365:[C]([C][C]([C][O])[O])C([C])=O;139.0726:[C]1([C][C][C]([C][C]1[C])[O])[C]=O;140.0815:[C]1([C])O[C]([C])C([C])([C][C])O1;141.0517:[C]1([C][C]([C]([C][C]1)[O])[O])[C]=O;142.0598:[C]1([C][C]([C]([C][C]1)[O])[O])[C]=O;155.0679:[C]1([C][C]([C]([C][C]1[C])[O])[O])[C]=O;156.0721:[C]1([C][C]([C]([C][C]1[C])[O])[O])[C]=O;170.0914:[C]([C][C]1[C]([C])O[C]O1)C([C])([C])[O];183.1004:[C]([C][C]1C([C])([C])O[C]O1)C([C])([C])[O];227.2004:[C]([C][C][C]([C])[C]1[C][C][C]([C]1[C])[O])C([C])([C])[O];449.2441:[C]([C][C](C([C])([C]1[C][C]C(C2=[C]C([C]3[C][C]([C]([C]C3([C])[C]2)[O])[O])=O)([C]1[C])[O])[O])[O])C([C])([C])[O];463.294:[C]([C][C]1C([C])([C]2[C][C]C3(C4=[C]C([C]C([C])([C][C][O])[C]4[C][C]C23[C])=O)[O])O[C]([C])O1)C([C])([C])[O] 506.3243538119999 CNP0203324 C29H46O7 83.0105:[C4H2O2]+H+;98.0345:[C5H8O2-2H]+;99.0372:[C5H8O2-H]+;110.0333:[C6H6O2]+;111.0407:[C6H9O2-2H]+;112.0491:[C6H10O2-2H]+;127.0365:[C6H8O3-H]+;139.0726:[C8H10O2]+H+;140.0815:[C8H13O2-H]+;141.0517:[C7H9O3]+;142.0598:[C7H9O3]+H+;155.0679:[C8H12O3-H]+;156.0721:[C8H12O3]+;170.0914:[C9H16O3-2H]+;183.1004:[C10H17O3-2H]+;227.2004:[C14H24O2+2H]+H+;449.2441:[C25H38O7-H]+;463.294:[C27H42O6]+H+ UHFFFAOYSA NCPGKYAKIIXLRA 150.9117221251455 83.0105_162.1;98.0345_229.3;99.0372_78.6;110.0333_116.3;111.0407_262.0;112.0491_524.1;127.0365_163.8;139.0726_127.7;140.0815_65.5;141.0517_75.3;142.0598_999.0;155.0679_491.3;156.0721_158.9;170.0914_126.1;183.1004_88.4;227.2004_212.9;449.2441_73.7;463.294_78.6 18 37 1215 1215_CNP0203324 0.7501154483116275 0.2320707618787066 InChI=1S/C29H46O7/c1-17(30)36-25(2,3)11-10-24(33)28(6,34)23-9-14-29(35)20-16-22(32)21-15-18(31)7-12-26(21,4)19(20)8-13-27(23,29)5/h16,18-19,21,23-24,31,33-35H,7-15H2,1-6H3 1392.0;896.0;796.0;1592.0;360.0;1392.0;1392.0;896.0;796.0;696.0;896.0;1144.0;908.0;896.0;696.0;1144.0 2 83.0105:[C](=[C][C]=O)[C][O];98.0345:C([C])([C])([C])O[C]=O;99.0372:C([C])([C])([C])O[C]=O;110.0333:[C]([C][C]C([C]=[C])=O)[O];111.0407:[C]([C][C]C([C]=[C])=O)[O];112.0491:[C]([C])C([C])([C])O[C]=O;139.0726:[C]1[C][C]([C][C]([C]=O)[C]1[C])[O];140.0815:[C]1[C][C]([C][C]([C]=O)[C]1[C])[O];142.0598:[C]([C][C][O])C([C])([C])O[C]=O;170.0914:[C]1[C][C]([C]([C])[C]1[O])C([C])([C][O])[O];183.1004:[C]([C][C][C]([C])[O])C([C])([C])OC([C])=O;186.0867:[C]([C][C]([C]([C])[O])[O])C([C])([C])O[C]=O;188.1044:[C]([C][C]([C]([C])[O])[O])C([C])([C])O[C]=O;200.1021:[C]([C][C](C([C])([C])[O])[O])C([C])([C])O[C]=O;449.2441:[C]([C][C](C([C])([C]1[C][C]C2(C(=[C]C([C][C][C][O])=O)[C][C][C]C12[C])[O])[O])[O])C([C])([C])OC([C])=O;463.294:[C]([C][C](C([C])([C]1[C][C]C2(C3=[C]C([C]4[C][C]([C][C]C4([C])[C]3[C][C]C12[C])[O])=O)[O])[O])[O])C([C])([C])[O] 506.324353812 CNP0290279 C29H46O7 83.0105:[C4H2O2]+H+;98.0345:[C5H8O2-2H]+;99.0372:[C5H8O2-H]+;110.0333:[C6H6O2]+;111.0407:[C6H6O2]+H+;112.0491:[C6H10O2-2H]+;139.0726:[C8H12O2-H]+;140.0815:[C8H12O2]+;142.0598:[C7H12O3-2H]+;170.0914:[C9H15O3-H]+;183.1004:[C10H17O3-2H]+;186.0867:[C9H16O4-2H]+;188.1044:[C9H16O4]+;200.1021:[C10H17O4-H]+;449.2441:[C25H39O7-2H]+;463.294:[C27H43O6]+ UHFFFAOYSA MLCUQSJBDUTEKH 149.91789135976694 83.0105_162.1;98.0345_229.3;99.0372_78.6;110.0333_116.3;111.0407_262.0;112.0491_524.1;139.0726_127.7;140.0815_65.5;142.0598_999.0;170.0914_126.1;183.1004_88.4;186.0867_106.5;188.1044_72.1;200.1021_163.8;449.2441_73.7;463.294_78.6 16 37 1215 1215_CNP0290279 0.7991336360038201 0.2226038566452831 InChI=1S/C29H46O7/c1-17(30)36-18-7-12-26(4)19-8-13-27(5)23(28(6,34)24(32)10-11-25(2,3)33)9-14-29(27,35)20(19)16-22(31)21(26)15-18/h16,18-19,21,23-24,32-35H,7-15H2,1-6H3 1244.0;1144.0;796.0;1592.0;360.0;1392.0;1392.0;1492.0;1392.0;1044.0;1044.0;1392.0;1392.0;1392.0;1392.0;1144.0;696.0 2 83.0105:[C][C][C]O[C]=O;98.0345:[C][C][C]([C])O[C]=O;99.0372:C([C])(=O)O[C]([C])[C];110.0333:[C]([C])[C]([C]=[C][C]=O)[O];111.0407:[C]([C])[C]([C]=[C][C]=O)[O];112.0491:C([C])(=O)O[C]([C])[C][C];127.0365:C([C])(=O)O[C][C][C][C]=O;139.0726:[C]1[C][C]([C][C][C]1[C])O[C]=O;140.0815:[C]1[C][C]([C][C][C]1[C])O[C]=O;141.0517:C([C])(=O)O[C]([C])[C][C][C]=O;142.0598:C([C])(=O)O[C]([C])[C][C][C]=O;155.0679:[C][C][C]([C][C][C]=O)OC([C])=O;156.0721:[C][C][C]([C][C][C]=O)OC([C])=O;170.0914:[C]1[C][C]([C]([C])[C]1[O])C([C])([C][O])[O];183.1004:[C]1[C][C]([C][C]([C]=O)[C]1[C])OC([C])=O;449.2441:[C]([C][C](C([C])([C]1[C][C]C2(C(=[C]C([C][C][C]OC([C])=O)=O)[C][C][C]C12[C])[O])[O])[O])C([C])([C])[O];463.294:[C]([C][C](C([C])([C]1[C][C]C2(C3=[C]C([C]4[C][C]([C][C]C4([C])[C]3[C][C]C12[C])[O])=O)[O])[O])[O])C([C])([C])[O] 506.3243538119999 CNP0320813 C29H46O7 83.0105:[C4H5O2-2H]+;98.0345:[C5H7O2-H]+;99.0372:[C5H8O2-H]+;110.0333:[C6H6O2]+;111.0407:[C6H6O2]+H+;112.0491:[C6H9O2-H]+;127.0365:[C6H7O3]+;139.0726:[C8H11O2]+;140.0815:[C8H11O2]+H+;141.0517:[C7H9O3]+;142.0598:[C7H9O3]+H+;155.0679:[C8H11O3]+;156.0721:[C8H11O3]+H+;170.0914:[C9H15O3-H]+;183.1004:[C10H14O3]+H+;449.2441:[C25H39O7-2H]+;463.294:[C27H43O6]+ UHFFFAOYSA JYZWBQULDMOHQE 143.80226326940297 83.0105_162.1;98.0345_229.3;99.0372_78.6;110.0333_116.3;111.0407_262.0;112.0491_524.1;127.0365_163.8;139.0726_127.7;140.0815_65.5;141.0517_75.3;142.0598_999.0;155.0679_491.3;156.0721_158.9;170.0914_126.1;183.1004_88.4;449.2441_73.7;463.294_78.6 17 37 1215 1215_CNP0320813 0.7686404088658552 0.2205798714292306 InChI=1S/C29H46O7/c1-6-17(16(2)15-30)11-25(34)28(5,35)24-8-10-29(36)19-12-21(31)20-13-22(32)23(33)14-26(20,3)18(19)7-9-27(24,29)4/h12,17-18,20,22-25,30,32-36H,2,6-11,13-15H2,1,3-5H3 1392.0;1492.0;1044.0;1244.0;696.0;1392.0;1244.0;896.0;1756.0;1056.0;1144.0;1044.0;1044.0;796.0;696.0;896.0;1244.0 2 83.0105:[C](=[C][C]=O)[C][O];98.0345:[C](=[C][C]=O)[C]([C])[O];99.0372:[C]([C])(C([C])([C])[O])[O];110.0333:[C]([C])[C]([C]=[C][C]=O)[O];111.0407:[C]1[C][C]([C]([C][C]1)[O])[O];112.0491:C(=[C])([C][O])[C][C][C][O];127.0365:[C]([C][C]([C][O])[O])C([C])=O;139.0726:[C]1([C][C][C]([C][C]1[C])[O])[C]=O;140.0815:[C]1[C][C]([C]([C])[C]1[O])[C]([C])[O];141.0517:[C]1([C][C]([C]([C][C]1)[O])[O])[C]=O;142.0598:[C]1([C][C]([C]([C][C]1)[O])[O])[C]=O;155.0679:[C]1([C][C]([C]([C][C]1[C])[O])[O])[C]=O;156.0721:[C]1([C][C]([C]([C][C]1[C])[O])[O])[C]=O;170.0914:C(=[C])([C][O])[C]([C])[C][C]([C]([C])[O])[O];183.1004:C(=[C])([C][O])[C]([C])[C][C](C([C])([C])[O])[O];449.2441:[C]1[C][C]([C]([C])C1(C2=[C]C([C]3[C][C]([C]([C]C3([C])[C]2)[O])[O])=O)[O])C([C])([C]([C][C]C(=[C])[C][O])[O])[O];463.294:[C]([C])[C]([C][C](C([C])([C]1[C][C]C2(C3=[C]C([C]C([C])([C][C][O])[C]3[C][C]C12[C])=O)[O])[O])[O])C(=[C])[C][O] 506.3243538119999 CNP0241348 C29H46O7 83.0105:[C4H2O2]+H+;98.0345:[C5H4O2+H]+H+;99.0372:[C5H9O2-2H]+;110.0333:[C6H6O2]+;111.0407:[C6H9O2-2H]+;112.0491:[C6H10O2-2H]+;127.0365:[C6H8O3-H]+;139.0726:[C8H10O2]+H+;140.0815:[C8H13O2-H]+;141.0517:[C7H9O3]+;142.0598:[C7H9O3]+H+;155.0679:[C8H12O3-H]+;156.0721:[C8H12O3]+;170.0914:[C9H16O3-2H]+;183.1004:[C10H17O3-2H]+;449.2441:[C25H37O7]+;463.294:[C27H42O6]+H+ UHFFFAOYSA ODENAQIZHMFEAO 142.49476725707666 83.0105_162.1;98.0345_229.3;99.0372_78.6;110.0333_116.3;111.0407_262.0;112.0491_524.1;127.0365_163.8;139.0726_127.7;140.0815_65.5;141.0517_75.3;142.0598_999.0;155.0679_491.3;156.0721_158.9;170.0914_126.1;183.1004_88.4;449.2441_73.7;463.294_78.6 17 37 1215 1215_CNP0241348 0.6430341601803429 0.1605578407784184 InChI=1S/C29H46O7/c1-16(7-10-26(33)34-6)21-8-9-22-27-23(15-25(32)29(21,22)5)28(4)12-11-20(35-17(2)30)13-19(28)14-24(27)36-18(3)31/h16,19-25,27,32H,7-15H2,1-6H3 1244.0;896.0;1492.0;796.0;1392.0;360.0;1244.0;1392.0;1144.0;1639.0;1044.0;1044.0 2 83.0105:[C][C][C]O[C]=O;98.0345:[C]([C][C])C(=O)O[C];99.0372:C([C])(=O)O[C]([C])[C];111.0407:[C]([C][C][C])C(=O)O[C];112.0491:[C]([C][C][C])C(=O)O[C];139.0726:[C]1[C][C]([C][C][C]1[C])O[C]=O;140.0815:[C]1[C][C]([C][C][C]1[C])O[C]=O;183.1004:[C]([C][C]OC([C])=O)[C]([C])[C][C][C][O];186.0867:C([C])(=O)O[C][C][C][C][C]OC([C])=O;200.1021:C([C])(=O)O[C]([C])[C][C][C][C]OC([C])=O;227.2004:[C]1[C][C]([C]([C])[C][C][C]O[C])C([C])([C]1)[C]([C])[O];463.294:[C]1[C][C]([C]([C])[C][C]C(=O)O[C])C2([C])[C]1[C]3[C]([C][C]2[O])C4([C])[C][C][C]([C][C]4[C][C]3OC([C])=O)[O] 506.3243538119999 CNP0046440 C29H46O7 83.0105:[C4H5O2-2H]+;98.0345:[C5H8O2-2H]+;99.0372:[C5H8O2-H]+;111.0407:[C6H9O2-2H]+;112.0491:[C6H9O2-H]+;139.0726:[C8H11O2]+;140.0815:[C8H11O2]+H+;183.1004:[C10H16O3-H]+;186.0867:[C9H13O4]+H+;200.1021:[C10H15O4]+H+;227.2004:[C14H24O2+2H]+H+;463.294:[C27H43O6]+ UHFFFAOYSA VKXXPYARELKQOY 103.72048911253329 83.0105_162.1;98.0345_229.3;99.0372_78.6;111.0407_262.0;112.0491_524.1;139.0726_127.7;140.0815_65.5;183.1004_88.4;186.0867_106.5;200.1021_163.8;227.2004_212.9;463.294_78.6 12 37 1215 1215_CNP0046440 0.49090770835757874 1.0 InChI=1S/C33H46N2O5/c1-3-4-9-32-27(22-36)18-29(40-32)12-10-24-11-13-31(38)33(16-24)39-15-14-28-17-26(20-35-28)30(21-34-19-23(2)37)25-7-5-6-8-25/h11,13,16-18,20,23,25,30,34,36-37H,3-10,12,14-15,19,21-22H2,1-2H3/p+1 696.0;796.0;696.0;796.0;1244.0;1201.0;796.0;1101.0;2779.0;1001.0;1508.0;2285.0;696.0;896.0;796.0;696.0;348.0 2 111.0409:c1([c][c]oc1[C])[C][O];112.0494:c1([c][c]oc1[C])[C][O];125.0568:[C]([C])c1c([c][c]o1)[C][O];140.08:[C]([C])[C]c1c([c][c]o1)[C][O];200.1037:[C]1[C][C][C]([C]1)[C]c2[c]c([C][C][O+]=[C])[n-][c]2;214.1153:[C]1[C][C][C]([C]1)[C]([C])c2[c]c([C][C][O+]=[C])[n-][c]2;215.088:[C]1=[C]C([C])=[C]C(C1=O)=[O+][C][C]c2[c][c][c][n-]2;243.1208:[C]1[C][C][C]([C]1)[C]([C])c2[c]c([C][C][O+]=[C][C]=O)[n-][c]2;259.1166:[C]([C]C=1[C]=[C]C(C([C]1)=[O+][C][C]c([c])[n-][c])=O)c([c])o;271.1512:[C]1[C][C][C]([C]1)[C]([C])c2[c]c([C][C][O+]=[C]C([C]=[C])=O)[n-][c]2;287.149:[C](=[C])C(C([C])=[O+][C][C]c1[c]c([c][n-]1)[C][C][N+][C][C]([C])[O])=O;331.1742:[C]([C])[C][C]c1c([c]c([C][C][C]=[C]C(C([C])=O)=[O+][C][C][c][n-])o1)[C][O];425.2159:[C]([C]C=1[C]=[C]C(C([C]1)=[O+][C][C]c2[c]c([c][n-]2)[C][C][N+][C][C]([C])[O])=O)c3[c]c([C][O])[c]o3;465.2455:[C]([C])[C]c1c([c]c([C][C]C=2[C]=[C]C(C([C]2)=[O+][C][C]c3[c]c([c][n-]3)[C][C][N+][C][C]([C])[O])=O)o1)[C][O];466.2509:[C]([C])[C]c1c([c]c([C][C]C=2[C]=[C]C(C([C]2)=[O+][C][C]c3[c]c([c][n-]3)[C][C][N+][C][C]([C])[O])=O)o1)[C][O];479.2664:[C]1[C][C][C]([C]1)[C]([C][N+][C][C][O])c2[c]c([C][C][O+]=C3[C]=C([C][C]c4[c]c([C][O])[c]o4)[C]=[C]C3=O)[n-][c]2;507.3097:[C]([C])[C][C]c1c([c]c([C][C]C=2[C]=[C]C(C([C]2)=[O+][C][C]c3[c]c([c][n-]3)[C]([C][N+][C])[C]4[C][C][C][C]4)=O)o1)[C][O] 551.3479490240899 CNP0006610 C33H47N2O5+ 111.0409:[C6H6O2]+H+;112.0494:[C6H6O2+H]+H+;125.0568:[C7H8O2]+H+;140.08:[C8H10O2+H]+H+;200.1037:[C13H16NO-2H]+;214.1153:[C14H18NO-2H]+;215.088:[C13H11NO2+H]+H+;243.1208:[C15H18NO2-H]+;259.1166:[C15H14NO3+2H]+H+;271.1512:[C17H20NO2]+H+;287.149:[C16H21N2O3-2H]+;331.1742:[C19H23NO4+H]+H+;425.2159:[C24H29N2O5]+;465.2455:[C27H35N2O5-2H]+;466.2509:[C27H35N2O5-H]+;479.2664:[C28H35N2O5]+;507.3097:[C31H42N2O4]+H+ UHFFFAOYSA AJVSXHLKGPXWJH 422.91919920894463 111.0409_283.3;112.0494_104.4;125.0568_62.6;140.08_104.4;200.1037_137.2;214.1153_68.6;215.088_193.8;243.1208_79.0;259.1166_110.3;271.1512_76.0;287.149_313.1;331.1742_144.6;425.2159_208.7;465.2455_999.0;466.2509_283.3;479.2664_91.0;507.3097_119.3 17 32 1219 1219_CNP0006610 1.0 0.9041060698822576 InChI=1S/C30H49NO8/c1-8-16(3)25(32)39-22-17-12-18-21(22)28(33,13-19(17)36-5)30(34)24(38-7)23-27(15-35-4)11-10-20(37-6)29(18,23)26(30)31(9-2)14-27/h16-24,26,33-34H,8-15H2,1-7H3 1392.0;1492.0;1392.0;1056.0;1492.0;1392.0;1144.0;1244.0;1392.0;1392.0;1056.0;653.0;653.0;696.0;348.0 2 140.08:[C]([C])[C]([C])C(=O)O[C]([C])[C];155.0684:[C]([C])[C]([C])C(=O)O[C][C][C][O];156.0752:[C]([C])[C]([C])C(=O)O[C][C][C][O];170.0909:[C]12[C][C][C]([C]1[O])[C]([C][C]2O[C])[O];183.0988:[C]([C])[C]([C])C(=O)O[C]([C][C]O[C])[C];184.1072:[C]([C])[C]([C])C(=O)O[C]([C][C]O[C])[C];199.0943:[C]12[C][C][C]([C]1O[C]=O)[C]([C][C]2O[C])[O];200.1037:[C]12[C][C][C]([C]1O[C]=O)[C]([C][C]2O[C])[O];214.1153:[C]([C])[C]([C])C(=O)O[C][C][C]([C][C][O])O[C];271.1512:[C]([C])[C]([C])C(=O)O[C]1[C]([C])[C]([C]C([C]1)([C][O])[O])O[C];279.1908:[C]([C])N1[C]C2([C][C][C]([C]3[C]2[C]([C][C]31)O[C])O[C])[C]O[C];465.2455:[C]1[C][C](C23[C]4[C][C]5[C]([C]C([C]4[C]5O[C]=O)(C6([C]([C]3C1([C][N][C]26)[C]O[C])O[C])[O])[O])O[C])O[C];466.2509:[C]1[C][C](C23[C]4[C][C]5[C]([C]C([C]4[C]5O[C]=O)(C6([C]([C]3C1([C][N][C]26)[C]O[C])O[C])[O])[O])O[C])O[C];479.2664:[C]1[C][C](C23[C]4[C][C]5[C]([C]C([C]4[C]5O[C]=O)(C6([C]([C]3C1([C]N([C])[C]26)[C]O[C])O[C])[O])[O])O[C])O[C];507.3097:[C]([C])[C]([C])C(=O)O[C]1[C]2[C][C]3[C]1C([C][C]2O[C])(C4([C]([C]5[C]6[C][C][C](C35[C]4N([C][C])[C]6)O[C])O[C])[O])[O] 551.345817528 CNP0222712 C30H49NO8 140.08:[C8H12O2]+;155.0684:[C8H12O3-H]+;156.0752:[C8H12O3]+;170.0909:[C9H13O3]+H+;183.0988:[C10H16O3-H]+;184.1072:[C10H16O3]+;199.0943:[C10H13O4+H]+H+;200.1037:[C10H13O4+2H]+H+;214.1153:[C11H18O4]+;271.1512:[C14H22O5]+H+;279.1908:[C16H24NO3]+H+;465.2455:[C24H35NO8]+;466.2509:[C24H35NO8]+H+;479.2664:[C25H37NO8]+;507.3097:[C28H44NO7]+H+ UHFFFAOYSA CKXXSHYXJATMHS 382.3638150745506 140.08_104.4;155.0684_119.3;156.0752_596.4;170.0909_122.3;183.0988_91.0;184.1072_93.9;199.0943_507.0;200.1037_137.2;214.1153_68.6;271.1512_76.0;279.1908_67.1;465.2455_999.0;466.2509_283.3;479.2664_91.0;507.3097_119.3 15 32 1219 1219_CNP0222712 0.9590674098811492 0.856519684370794 InChI=1S/C31H45N5O4/c32-31(34-24-6-1-2-7-24)35-25(16-18-36-19-17-33-22-36)8-5-9-26(37)21-27(38)14-12-23-13-15-29(39)30(20-23)40-28-10-3-4-11-28/h13,15,17,19-20,22,24-25,28,39H,1-12,14,16,18,21H2,(H3,32,34,35) 796.0;696.0;796.0;696.0;1729.0;653.0;1629.0;1529.0;1001.0;1118.0;405.0;1409.0;1156.0 2 111.0409:[C]([C])C([C]C([C])=O)=O;112.0494:[C]([C])C([C]C([C])=O)=O;125.0568:[C]([C])C([C]C([C][C])=O)=O;140.08:[C][C][C]C([C]C([C][C])=O)=O;271.1512:[C]([C][C]C([C]C([C][C][c][c])=O)=O)[C][C][C]n1[c][c]n[c]1;279.1908:[C]1[C][C][C]([C]1)[N]C(=[N])[N][C]([C][C][C]C([C][C]=O)=O)[C][C];287.149:[C]([C][C]C([C]C([C][C][c][c])=O)=O)[C]([C][C]n1[c][c]n[c]1)[N];331.1742:[C]([C][C]C([C]C([C][C][c][c][c][c][O])=O)=O)[C]([C][C]n1[c][c]n[c]1)[N];425.2159:[C]([C][C]C([C]C([C][C]c1[c][c]c(c([c]1)O[C][C])[O])=O)=O)[C]([C][C]n2[c][c]n[c]2)[N][C]=[N];465.2455:[C]1[C][C][C]([C]1)Oc2[c]c([C][C]C([C]C([C][C][C][C]([C][C]n3[c][c]n[c]3)[N][C][N])=O)=O)[c][c]c2[O];466.2509:[C]1[C][C][C]([C]1)Oc2[c]c([C][C]C([C]C([C][C][C][C]([C][C]n3[c][c]n[c]3)[N][C]=[N])=O)=O)[c][c]c2[O];479.2664:[C]1[C][C][C]([C]1)Oc2[c]c([C][C]C([C]C([C][C][C][C]([C][C]n3[c][c]n[c]3)[N][C][N][C])=O)=O)[c][c]c2[O];507.3097:[C]1[C][C][C]([C]1)Oc2[c]c([C][C]C([C]C([C][C][C][C]([C][C]n3[c][c]n[c]3)[N]C(=[N])[N][C][C][C])=O)=O)[c][c][c]2 551.34715492 CNP0096014 C31H45N5O4 111.0409:[C6H8O2-H]+;112.0494:[C6H8O2]+;125.0568:[C7H10O2-H]+;140.08:[C8H12O2]+;271.1512:[C16H21N2O2-2H]+;279.1908:[C15H25N3O2]+;287.149:[C16H22N3O2-H]+;331.1742:[C18H24N3O3]+H+;425.2159:[C23H29N4O4]+;465.2455:[C26H35N4O4-2H]+;466.2509:[C26H35N4O4-H]+;479.2664:[C27H36N4O4-H]+;507.3097:[C29H39N5O3+H]+H+ UHFFFAOYSA OLBOBGTWCWHVMP 362.2386190207942 111.0409_283.3;112.0494_104.4;125.0568_62.6;140.08_104.4;271.1512_76.0;279.1908_67.1;287.149_313.1;331.1742_144.6;425.2159_208.7;465.2455_999.0;466.2509_283.3;479.2664_91.0;507.3097_119.3 13 32 1219 1219_CNP0096014 0.969046595797533 0.8449242550402689 InChI=1S/C36H45N3O2/c1-24(2)31-19-29(20-35-37-32-15-11-12-25(3)36(32)38-35)26(4)18-30(31)23-39(21-27-13-7-9-16-33(27)40-5)22-28-14-8-10-17-34(28)41-6/h7-18,24,29-31H,19-23H2,1-6H3,(H,37,38) 1244.0;1144.0;1244.0;1144.0;1308.0;1729.0;1044.0;1044.0;1629.0;1629.0;1201.0;1244.0;1729.0;765.0;348.0;753.0;1144.0;1044.0;1144.0;820.0 2 141.0532:[c]1[c][c]c2c([c]1)nc([C][C])n2;142.0596:[c]1[c][c]c2c([c]1)nc([C][C])n2;155.0684:[c]1[c][c]c2c([c]1)nc([C][C][C])n2;156.0752:[c]1[c][c]c2c([c]1)nc([C][C][C])n2;170.0909:[c]1[c][c]c2c([c]1)nc([C][C][C][C])n2;172.0653:[c]1[c][c]c([C][N][C][c][c])c([c]1)O[C];183.0988:[c]1[c][c]c2c([c]1)nc([C][C]C([C])=[C])n2;184.1072:[c]1[c][c]c2c([c]1)nc([C][C]C([C])=[C])n2;186.0853:[c]1[c][c]c([C][N][C][c][c][c])c([c]1)O[C];199.0943:[c][c][c][c][C][N][C]c1[c][c][c][c]c1O[C];200.1037:[c]1[c][c]c([C][N][C][C][C]=[C][C])c([c]1)O[C];214.1153:[c]1[c][c]c([C]N([C])[C][C][C]=[C][C])c([c]1)O[C];215.088:[c]1[c][c]c([C][N][C]c([c])[c]O[C])c([c]1)O[C];243.1208:[c]1[c][c]c([C][N][C]c2[c][c][c][c]c2O[C])c([c]1)[O];271.1512:[c]1[c][c]c([C]N([C]c2[c][c][c][c]c2O[C])[C])c([c]1)O[C];279.1908:[c]1[c][c]c2c(c1[C])nc([C][C]3[C][C]([C][C])[C]([C]=C3[C])[C])n2;465.2455:[c]1[c][c]c([C]N([C]c2[c][c][c][c]c2O[C])[C][C][C]=C([C])[C][C]c3nc4[c][c][c][c]c4n3)c([c]1)O[C];466.2509:[c]1[c][c]c([C]N([C]c2[c][c][c][c]c2O[C])[C][C][C]=C([C])[C][C]c3nc4[c][c][c][c]c4n3)c([c]1)O[C];479.2664:[c]1[c][c]c([C]N([C]c2[c][c][c][c]c2O[C])[C][C][C]=C([C])[C]([C])[C]c3nc4[c][c][c][c]c4n3)c([c]1)O[C];507.3097:[c]1[c][c]c([C]N([C]c2[c][c][c][c]c2[O])[C][C]3[C]=C([C])[C]([C][C]3[C]([C])[C])[C]c4nc5[c][c][c]c([C])c5n4)[c][c]1 551.35117768 CNP0005224 C36H45N3O2 141.0532:[C9H7N2-2H]+;142.0596:[C9H7N2-H]+;155.0684:[C10H9N2-2H]+;156.0752:[C10H9N2-H]+;170.0909:[C11H10N2]+;172.0653:[C11H12NO-2H]+;183.0988:[C12H11N2]+;184.1072:[C12H11N2]+H+;186.0853:[C12H13NO-H]+;199.0943:[C13H14NO-H]+;200.1037:[C13H16NO-2H]+;214.1153:[C14H18NO-2H]+;215.088:[C13H15NO2-2H]+;243.1208:[C15H15NO2+H]+H+;271.1512:[C17H20NO2]+H+;279.1908:[C19H24N2-H]+;465.2455:[C30H32N3O2-H]+;466.2509:[C30H32N3O2]+;479.2664:[C31H34N3O2-H]+;507.3097:[C34H39N3O+H]+H+ UHFFFAOYSA ZDQRMYHRUPZHQB 357.3346893338446 141.0532_79.0;142.0596_313.1;155.0684_119.3;156.0752_596.4;170.0909_122.3;172.0653_79.0;183.0988_91.0;184.1072_93.9;186.0853_730.6;199.0943_507.0;200.1037_137.2;214.1153_68.6;215.088_193.8;243.1208_79.0;271.1512_76.0;279.1908_67.1;465.2455_999.0;466.2509_283.3;479.2664_91.0;507.3097_119.3 20 32 1219 1219_CNP0005224 0.9441471419288415 1.0 InChI=1S/C31H50O8/c1-19(2)8-7-9-20(3)24-10-11-25(29(24,6)16-17-38-21(4)33)23-12-15-31(37)28(39-22(5)34)26(35)13-14-30(31,18-32)27(23)36/h12,19-20,24-26,28,32,35,37H,7-11,13-18H2,1-6H3 1156.0;1056.0;1156.0;1056.0;1656.0;1244.0;1144.0;1144.0;1156.0;1144.0;1156.0;1244.0;1044.0;1056.0;1056.0;1156.0;1520.0;796.0;1144.0;1244.0;1060.0;696.0;796.0;348.0;348.0;348.0 2 83.0097:C([C])(=O)O[C][C];98.0339:C([C])(=O)O[C][C][C];111.0418:[C][C][C][C]OC([C])=O;112.0489:[C][C][C][C]OC([C])=O;127.0368:[C]([C])[C]([C]([C][O])[C]=O)[O];139.0729:[C]([C][C]([C])[C][C])OC([C])=O;140.0808:[C]([C][C]([C])[C][C])OC([C])=O;141.0525:[C]1[C]=[C]C([C]([C][O])[C]1[O])=O;142.0592:[C]1[C][C]([C][C]([C]1[C][O])[O])[O];155.0683:[C]1[C]=[C]C(C([C])([C][O])[C]1[O])=O;156.0751:[C]1[C][C]([C]C([C])([C]1[C][O])[O])[O];170.09:[C]([C])C1([C][O])C([C]=[C][C][C]1[O])=O;171.0614:[C]1[C][C]([C]([C]([C]1)[O])OC([C])=O)[O];186.0862:[C]1[C][C]([C]C([C])(C1([C][O])[C]=O)[O])[O];199.0934:[C]1[C][C]([C](C([C])([C]1[C])[O])OC([C])=O)[O];200.1018:[C]1[C][C]([C](C([C])([C]1[C])[O])OC([C])=O)[O];214.1179:[C]1[C][C]([C](C([C][C])([C]1[C])[O])OC([C])=O)[O];215.0893:[C]1[C][C]([C](C([C])([C]1[C][O])[O])OC([C])=O)[O];243.1213:[C]1[C][C]([C](C([C][C]=[C])([C]1[C][O])[O])OC([C])=O)[O];244.1306:[C]1[C][C]([C](C([C][C]=[C])([C]1[C][O])[O])OC([C])=O)[O];259.1136:[C]1[C][C]([C](C([C][C])(C1([C][O])[C]=O)[O])OC([C])=O)[O];425.2157:[C]([C])[C](C1=[C][C]C2([C]([C]([C][C]C2([C][O])C1=O)[O])OC([C])=O)[O])[C]([C])[C][C]OC([C])=O;426.2204:[C]([C])[C](C1=[C][C]C2([C]([C]([C][C]C2([C][O])C1=O)[O])OC([C])=O)[O])[C]([C])[C][C]OC([C])=O;465.2455:[C]1[C][C]([C][C])C([C])([C][C]OC([C])=O)[C]1C2=[C][C]C3([C]([C]([C][C]C3([C][O])C2=O)[O])OC([C])=O)[O];466.2485:[C]1[C][C]([C][C])C([C])([C][C]OC([C])=O)[C]1C2=[C][C]C3([C]([C]([C][C]C3([C][O])C2=O)[O])OC([C])=O)[O];479.2597:[C]1[C][C]([C]([C])[C])C([C])([C][C]OC([C])=O)[C]1C2=[C][C]C3([C]([C]([C][C]C3([C][O])C2=O)[O])OC([C])=O)[O] 550.3505685599999 CNP0265134 C31H50O8 83.0097:[C4H4O2-H]+;98.0339:[C5H6O2]+;111.0418:[C6H8O2-H]+;112.0489:[C6H8O2]+;127.0368:[C6H7O3]+;139.0729:[C8H13O2-2H]+;140.0808:[C8H13O2-H]+;141.0525:[C7H7O3+H]+H+;142.0592:[C7H11O3-H]+;155.0683:[C8H9O3+H]+H+;156.0751:[C8H13O3-H]+;170.09:[C9H11O3+2H]+H+;171.0614:[C8H11O4]+;186.0862:[C9H13O4]+H+;199.0934:[C10H14O4]+H+;200.1018:[C10H14O4+H]+H+;214.1179:[C11H15O4+2H]+H+;215.0893:[C10H16O5-H]+;243.1213:[C12H17O5+H]+H+;244.1306:[C12H17O5+2H]+H+;259.1136:[C12H17O6+H]+H+;425.2157:[C22H32O8]+H+;426.2204:[C22H32O8+H]+H+;465.2455:[C25H37O8]+;466.2485:[C25H37O8]+H+;479.2597:[C26H39O8]+ UHFFFAOYSA VEKKIFQYJCIPMU 542.1960422074982 83.0097_83.3;98.0339_119.6;111.0418_196.8;112.0489_181.6;127.0368_242.2;139.0729_86.3;140.0808_92.3;141.0525_86.3;142.0592_378.4;155.0683_302.7;156.0751_681.1;170.09_151.4;171.0614_131.7;186.0862_499.5;199.0934_514.6;200.1018_196.8;214.1179_81.7;215.0893_348.1;243.1213_181.6;244.1306_84.8;259.1136_92.3;425.2157_242.2;426.2204_71.1;465.2455_999.0;466.2485_227.0;479.2597_93.8 26 30 1224 1224_CNP0265134 0.8245253499020702 0.8424304391711226 InChI=1S/C33H46N2O5/c1-23-9-12-26-19-33(34)35-21-27(26)22-39-30(15-13-25(23)6-5-17-36)20-28(37)14-10-24-11-16-31(38)32(18-24)40-29-7-3-2-4-8-29/h11,16,18-19,21,23,25,28-30,36-38H,2-8,10,13-15,17,20,22H2,1H3,(H2,34,35) 1584.0;1684.0;908.0;1920.0;1244.0;908.0;1224.0;1256.0;1156.0;1244.0;1144.0;1144.0;1244.0;1144.0;1244.0;1144.0;1144.0;1244.0;1244.0;1144.0;796.0;1920.0;1156.0;1477.0;1377.0;1044.0;460.0;796.0 2 83.0097:c([c])(c([c])[O])[O];98.0339:[c]([c])c(c([c])[O])[O];111.0418:[c]1[c][c][c]c(c1[O])[O];112.0489:[C]([C])[C]([C])O[c][c][O];127.0368:C(#C[C])c1[c]c(=[N])n[c][c]1;139.0729:[C][C]c1[c][c]c(c([c]1)[O])[O];140.0808:[C]1[C][C][C][C]([C]1)O[c][c][O];141.0525:C(#C[C])c1[c]c(=[N])n[c]c1[C];142.0592:C(#C[C])c1[c]c(=[N])n[c]c1[C];155.0683:C(#C[C]([C])[C])c1[c]c(=[N])n[c][c]1;156.0751:C(#C[C]([C])[C])c1[c]c(=[N])n[c][c]1;170.09:C(#C[C]([C])[C][C])c1[c]c(=[N])n[c][c]1;171.0614:C(#[C])c1[c]c(=[N])n[c]c1[C]O[C][C];186.0862:C(#[C])c1[c]c(=[N])n[c]c1[C]O[C]([C])[C];199.0934:[C]([C][C][O])[C][C]C#Cc1[c]c(=[N])n[c][c]1;200.1018:[C]([C][C][O])[C][C]C#Cc1[c]c(=[N])n[c][c]1;214.1179:C(#C[C][C])c1[c]c(=[N])n[c]c1[C]O[C]([C])[C];215.0893:C(#[C])c1[c]c(=[N])n[c]c1[C]O[C][C][C]([C])[O];243.1213:C(#[C])c1[c]c(=[N])n[c]c1[C]O[C]([C][C])[C][C]([C])[O];244.1306:C(#[C])c1[c]c(=[N])n[c]c1[C]O[C]([C][C])[C][C]([C])[O];271.1524:[C]([C][C][O])[C]1[C][C][C]O[C]c2[c]nc([c]c2C#C[C]1)=[N];287.1461:[C]([C]c([c][c][c][O])[c])[C]([C][C]O[C]c1[c]nc([c][c]1)=[N])[O];331.1743:[C]([C]c1[c][c]c(c([c]1)[O])[O])[C]([C][C]([C])O[C]c2[c]nc([c][c]2)=[N])[O];425.2157:[C]([C][C][O])[C]1[C][C][C]([C][C]([C][C]c2[c][c]c(c([c]2)[O])[O])[O])O[C]c([c][n])[c]C#C[C]1[C];426.2204:[C]([C][C][O])[C]1[C][C][C]([C][C]([C][C]c2[c][c]c(c([c]2)[O])[O])[O])O[C]c([c][n])[c]C#C[C]1[C];465.2455:[C]([C][C][O])[C]1[C][C][C]([C][C]([C][C]c2[c][c]c(c([c]2)O[C])[O])[O])O[C]c3[c]nc([c]c3C#C[C]1)=[N];466.2485:[C]([C][C][O])[C]1[C][C][C]([C][C]([C][C]c2[c][c]c(c([c]2)[O])[O])[O])O[C]c3[c]nc([c]c3C#C[C]1[C])=[N];479.2597:[C]([C][C][O])[C]1[C][C][C]([C][C]([C][C]c2[c][c]c(c([c]2)O[C])[O])[O])O[C]c3[c]nc([c]c3C#C[C]1[C])=[N] 550.340672572 CNP0082549 C33H46N2O5 83.0097:[C4H3O2]+;98.0339:[C5H4O2+H]+H+;111.0418:[C6H4O2+2H]+H+;112.0489:[C6H8O2]+;127.0368:[C8H5N2-2H]+;139.0729:[C8H8O2+2H]+H+;140.0808:[C8H12O2]+;141.0525:[C9H7N2-2H]+;142.0592:[C9H7N2-H]+;155.0683:[C10H9N2-2H]+;156.0751:[C10H9N2-H]+;170.09:[C11H11N2-H]+;171.0614:[C10H9N2O-2H]+;186.0862:[C11H11N2O-H]+;199.0934:[C12H13N2O-2H]+;200.1018:[C12H13N2O-H]+;214.1179:[C13H15N2O-H]+;215.0893:[C12H13N2O2-2H]+;243.1213:[C14H17N2O2-2H]+;244.1306:[C14H17N2O2-H]+;271.1524:[C16H20N2O2-H]+;287.1461:[C16H19N2O3]+;331.1743:[C18H21N2O4+H]+H+;425.2157:[C25H33NO5-2H]+;426.2204:[C25H33NO5-H]+;465.2455:[C27H33N2O5]+;466.2485:[C27H35N2O5-H]+;479.2597:[C28H36N2O5-H]+ UHFFFAOYSA VXFMOCCCLHWRKA 456.7624499537072 83.0097_83.3;98.0339_119.6;111.0418_196.8;112.0489_181.6;127.0368_242.2;139.0729_86.3;140.0808_92.3;141.0525_86.3;142.0592_378.4;155.0683_302.7;156.0751_681.1;170.09_151.4;171.0614_131.7;186.0862_499.5;199.0934_514.6;200.1018_196.8;214.1179_81.7;215.0893_348.1;243.1213_181.6;244.1306_84.8;271.1524_181.6;287.1461_302.7;331.1743_127.1;425.2157_242.2;426.2204_71.1;465.2455_999.0;466.2485_227.0;479.2597_93.8 28 30 1224 1224_CNP0082549 0.7733953227934759 0.8288605162994942 InChI=1S/C27H46N6O6/c1-4-6-7-10-19(17-23(34)30-39)26(36)33-21(11-8-14-28-33)25(35)29-24(18(3)5-2)20-13-16-32-22(27(37)38)12-9-15-31(20)32/h13,16,18-22,24,28,39H,4-12,14-15,17H2,1-3H3,(H,29,35)(H,30,34)(H,37,38) 1207.0;1307.0;1207.0;853.0;1264.0;1164.0;853.0;753.0;653.0;653.0;753.0;1058.0;958.0;696.0;696.0;696.0;653.0;1061.0;653.0;896.0;696.0;796.0;348.0 2 98.0339:[C](=[C])[N][C]C(=O)[O];111.0418:[C](=[C])[N][C]([C])C(=O)[O];112.0489:[C](=[C])[N][C]([C])C(=O)[O];127.0368:[C]([C])([C]C(=N[O])[O])[C]=O;139.0729:[C]([C][C])[C](C(=O)[O])[N][C]=[C];140.0808:[C]([C][C])[C](C(=O)[O])[N][C]=[C];141.0525:[C]([C])[C]([C]C(=N[O])[O])[C]=O;142.0592:[C]([C])[C]([C]C(=N[O])[O])[C]=O;155.0683:[C]1[C][C][N]N([C]1C(=[N])[O])[C]=O;156.0751:[C]1[C][C][N]N([C]1C(=[N])[O])[C]=O;170.09:[C]([C])[C][C][C]([C]C(=N[O])[O])[C]=O;171.0614:[C]([C])[C]([C]C(=N[O])[O])C([N][N])=O;186.0862:[C]([C])[C][C]([C]C(=N[O])[O])C([N][N])=O;199.0934:[C]1[C][C][N]N([C]1)C([C][C]C(=N[O])[O])=O;200.1018:[C]1[C][C][N]N([C]1)C([C][C]C(=N[O])[O])=O;214.1179:[C]1[C][C][N]N([C]1)C([C]([C])[C]C(=N[O])[O])=O;243.1213:[C]1[C][C][N]N([C]1C(=[N])[O])C([C][C]C(=N[O])[O])=O;244.1306:[C]1[C][C][N]N([C]1[C][O])C([C]([C])[C]C(=N[O])[O])=O;271.1524:[C]([C])[C]([C]C(=N[O])[O])C(N1[C]([C][C][C][N]1)C(=[N])[O])=O;425.2157:[C]1[C][C][N]N([C]1C(=N[C][C]2[C]=[C]N3[C]([C][C][C]N23)C(=O)[O])[O])C([C][C]C(=N[O])[O])=O;465.2455:[C]1[C][C][N]N([C]1C(=N[C]([C]([C])[C])[C]2[C]=[C]N3[C]([C][C][C]N23)C(=O)[O])[O])C([C][C]C(=N[O])[O])=O;466.2485:[C]1[C][C][N]N([C]1C(=N[C]([C]([C])[C])[C]2[C]=[C]N3[C]([C][C][C]N23)C(=O)[O])[O])C([C][C]C(=N[O])[O])=O;479.2597:[C]([C])[C]([C])[C]([C]1[C]=[C]N2[C]([C][C][C]N12)C(=O)[O])N=C([C]3[C][C][C][N]N3C([C][C]C(=N[O])[O])=O)[O] 550.3478831919999 CNP0336461 C27H46N6O6 98.0339:[C4H4NO2]+;111.0418:[C5H6NO2-H]+;112.0489:[C5H6NO2]+;127.0368:[C5H7NO3-2H]+;139.0729:[C7H10NO2-H]+;140.0808:[C7H10NO2]+;141.0525:[C6H9NO3-2H]+;142.0592:[C6H9NO3-H]+;155.0683:[C6H9N3O2]+;156.0751:[C6H9N3O2]+H+;170.09:[C8H13NO3-H]+;171.0614:[C6H10N3O3-H]+;186.0862:[C7H12N3O3]+;199.0934:[C8H13N3O3]+;200.1018:[C8H13N3O3]+H+;214.1179:[C9H15N3O3]+H+;243.1213:[C9H14N4O4]+H+;244.1306:[C10H16N3O4+H]+H+;271.1524:[C11H18N4O4]+H+;425.2157:[C18H26N6O6+2H]+H+;465.2455:[C21H32N6O6]+H+;466.2485:[C21H32N6O6+H]+H+;479.2597:[C22H35N6O6]+ UHFFFAOYSA SXJCIKNWXXNIOZ 449.4048914796493 98.0339_119.6;111.0418_196.8;112.0489_181.6;127.0368_242.2;139.0729_86.3;140.0808_92.3;141.0525_86.3;142.0592_378.4;155.0683_302.7;156.0751_681.1;170.09_151.4;171.0614_131.7;186.0862_499.5;199.0934_514.6;200.1018_196.8;214.1179_81.7;243.1213_181.6;244.1306_84.8;271.1524_181.6;425.2157_242.2;465.2455_999.0;466.2485_227.0;479.2597_93.8 23 30 1224 1224_CNP0336461 0.7340834566117412 0.8152395774194746 InChI=1S/C27H46N6O6/c1-4-6-7-10-19(17-23(34)30-39)26(36)32-21(11-8-14-28-32)25(35)29-24(18(3)5-2)20-13-16-31-15-9-12-22(27(37)38)33(20)31/h13,16,18-22,24,28,39H,4-12,14-15,17H2,1-3H3,(H,29,35)(H,30,34)(H,37,38) 853.0;1264.0;1164.0;853.0;753.0;653.0;653.0;753.0;1058.0;958.0;696.0;696.0;696.0;653.0;1061.0;653.0;896.0;696.0;796.0;348.0 2 127.0368:[C]([C])([C]C(=N[O])[O])[C]=O;139.0729:[C]([C][C][N][C]=[C])[C]C(=O)[O];140.0808:[C]([C][C][N][C]=[C])[C]C(=O)[O];141.0525:[C]([C])[C]([C]C(=N[O])[O])[C]=O;142.0592:[C]([C])[C]([C]C(=N[O])[O])[C]=O;155.0683:[C]1[C][C][N]N([C]1C(=[N])[O])[C]=O;156.0751:[C]1[C][C][N]N([C]1C(=[N])[O])[C]=O;170.09:[C]([C])[C][C][C]([C]C(=N[O])[O])[C]=O;171.0614:[C]([C])[C]([C]C(=N[O])[O])C([N][N])=O;186.0862:[C]([C])[C][C]([C]C(=N[O])[O])C([N][N])=O;199.0934:[C]1[C][C][N]N([C]1)C([C][C]C(=N[O])[O])=O;200.1018:[C]1[C][C][N]N([C]1)C([C][C]C(=N[O])[O])=O;214.1179:[C]1[C][C][N]N([C]1)C([C]([C])[C]C(=N[O])[O])=O;243.1213:[C]1[C][C][N]N([C]1C(=[N])[O])C([C][C]C(=N[O])[O])=O;244.1306:[C]1[C][C][N]N([C]1[C][O])C([C]([C])[C]C(=N[O])[O])=O;271.1524:[C]([C])[C]([C]C(=N[O])[O])C(N1[C]([C][C][C][N]1)C(=[N])[O])=O;425.2157:[C]1[C][C][N]N([C]1C(=N[C][C]2[C]=[C]N3[C][C][C][C](C(=O)[O])N23)[O])C([C][C]C(=N[O])[O])=O;465.2455:[C]1[C][C][N]N([C]1C(=N[C]([C]([C])[C])[C]2[C]=[C]N3[C][C][C][C](C(=O)[O])N23)[O])C([C][C]C(=N[O])[O])=O;466.2485:[C]1[C][C][N]N([C]1C(=N[C]([C]([C])[C])[C]2[C]=[C]N3[C][C][C][C](C(=O)[O])N23)[O])C([C][C]C(=N[O])[O])=O;479.2597:[C]([C])[C]([C])[C]([C]1[C]=[C]N2[C][C][C][C](C(=O)[O])N12)N=C([C]3[C][C][C][N]N3C([C][C]C(=N[O])[O])=O)[O] 550.3478831919999 CNP0288167 C27H46N6O6 127.0368:[C5H7NO3-2H]+;139.0729:[C7H10NO2-H]+;140.0808:[C7H10NO2]+;141.0525:[C6H9NO3-2H]+;142.0592:[C6H9NO3-H]+;155.0683:[C6H9N3O2]+;156.0751:[C6H9N3O2]+H+;170.09:[C8H13NO3-H]+;171.0614:[C6H10N3O3-H]+;186.0862:[C7H12N3O3]+;199.0934:[C8H13N3O3]+;200.1018:[C8H13N3O3]+H+;214.1179:[C9H15N3O3]+H+;243.1213:[C9H14N4O4]+H+;244.1306:[C10H16N3O4+H]+H+;271.1524:[C11H18N4O4]+H+;425.2157:[C18H26N6O6+2H]+H+;465.2455:[C21H32N6O6]+H+;466.2485:[C21H32N6O6+H]+H+;479.2597:[C22H35N6O6]+ UHFFFAOYSA LQGBBEHIFKHIPO 442.01967232775246 127.0368_242.2;139.0729_86.3;140.0808_92.3;141.0525_86.3;142.0592_378.4;155.0683_302.7;156.0751_681.1;170.09_151.4;171.0614_131.7;186.0862_499.5;199.0934_514.6;200.1018_196.8;214.1179_81.7;243.1213_181.6;244.1306_84.8;271.1524_181.6;425.2157_242.2;465.2455_999.0;466.2485_227.0;479.2597_93.8 20 30 1224 1224_CNP0288167 0.7280047663915804 0.7964026476485319 InChI=1S/C31H50O8/c1-21-14-11-9-7-5-6-8-10-12-17-28(35)22(2)29(36)20-27(34)18-25(32)15-13-16-26(33)19-30(37)23(3)31(38)39-24(21)4/h5-12,14,17,21-30,32-37H,13,15-16,18-20H2,1-4H3 1168.0;1068.0;1044.0;1044.0;1168.0;796.0;696.0;1168.0;1068.0;1156.0;1056.0;1044.0;1244.0;1144.0;1068.0;1068.0;1044.0;1256.0;1068.0;1068.0;1256.0;1056.0;1068.0;1256.0;1256.0;1156.0;1420.0;1320.0;1056.0 2 83.0097:[C]([C])([C])C(=O)[O];98.0339:[C]([C])([C][C])C(=O)[O];111.0418:[C](=[C])[C][C]([C])O[C]=O;112.0489:[C](=[C])[C][C]([C])O[C]=O;127.0368:[C]([C])([C]([C][C])[O])C(=O)[O];139.0729:[C](=[C])[C]=[C][C]([C]([C])[C][O])[O];140.0808:[C](=[C])[C]=[C][C]([C]([C])[C][O])[O];141.0525:[C]([C])([C]([C][C][C])[O])C(=O)[O];142.0592:[C]([C])([C]([C][C][C])[O])C(=O)[O];155.0683:[C]([C])([C]([C][C])[O])C(=O)O[C][C];156.0751:[C]([C])([C]([C][C])[O])C(=O)O[C][C];170.09:[C](=[C])[C]=[C][C]([C][C]([C][C][O])[O])[O];171.0614:[C]([C])OC([C][C]([C][C]([C])[O])[O])=O;186.0862:[C]([C])([C]([C][C][O])[O])C(=O)O[C]([C])[C];199.0934:[C]([C][C][C]([C][C]([C]([C])C(=O)[O])[O])[O])[C];200.1018:[C]([C][C][C]([C][C]([C]([C])C(=O)[O])[O])[O])[C];214.1179:[C](=[C])[C]=[C][C]([C][C]([C][C]([C][C][O])[O])[O])[O];215.0893:[C]([C][C][C]([C][C]([C]C(=O)[O])[O])[O])[C]([C])[O];243.1213:[C]([C][C][C]([C][C]([C]([C])C(=O)[O])[O])[O])[C][C][C][O];244.1306:[C]([C][C][C]([C][C]([C]([C])C(=O)[O])[O])[O])[C][C][C][O];259.1136:[C]([C][C][C]([C][C]([C]C(=O)[O])[O])[O])[C]([C][C]([C])[O])[O];271.1524:[C]([C][C][C]([C][C]([C]([C])C(=O)O[C][C])[O])[O])[C][C][C][O];287.1461:[C]([C][C][C]([C][C]([C]([C])C(=O)[O])[O])[O])[C][C][C]([C][C][O])[O];331.1743:[C]([C][C][C]([C][C]([C]([C])[C]=O)[O])[O])[C]([C][C]([C][C]([C][C][O])[O])[O])[O];425.2157:[C](=[C])[C]=[C][C]=[C][C]([C][C]([C][C]([C][C]([C][C][C][C]([C][C]([C]([C])C(=O)[O])[O])[O])[O])[O])[O])[O];426.2204:[C](=[C])[C]=[C][C]=[C][C]([C][C]([C][C]([C][C]([C][C][C][C]([C][C]([C]([C])C(=O)[O])[O])[O])[O])[O])[O])[O];465.2455:[C](=[C][C]=[C][C])[C]=[C][C]=[C][C]([C][C]([C][C]([C][C]([C][C][C][C]([C][C]([C]([C])C(=O)[O])[O])[O])[O])[O])[O])[O];466.2485:[C](=[C][C]=[C][C])[C]=[C][C]=[C][C]([C][C]([C][C]([C][C]([C][C][C][C]([C][C]([C]([C])C(=O)[O])[O])[O])[O])[O])[O])[O];479.2597:[C](=[C][C]=[C][C]=[C])[C]=[C][C]=[C][C]([C][C]([C][C]([C][C]([C][C][C][C]([C][C]([C]([C])C(=O)[O])[O])[O])[O])[O])[O])[O] 550.3505685599998 CNP0245606 C31H50O8 83.0097:[C4H4O2-H]+;98.0339:[C5H5O2]+H+;111.0418:[C6H7O2]+;112.0489:[C6H7O2]+H+;127.0368:[C6H8O3-H]+;139.0729:[C8H12O2-H]+;140.0808:[C8H12O2]+;141.0525:[C7H10O3-H]+;142.0592:[C7H10O3]+;155.0683:[C8H12O3-H]+;156.0751:[C8H12O3]+;170.09:[C9H13O3]+H+;171.0614:[C8H13O4-2H]+;186.0862:[C9H15O4-H]+;199.0934:[C10H15O4]+;200.1018:[C10H15O4]+H+;214.1179:[C11H17O4]+H+;215.0893:[C10H17O5-2H]+;243.1213:[C12H19O5]+;244.1306:[C12H19O5]+H+;259.1136:[C12H21O6-2H]+;271.1524:[C14H23O5]+;287.1461:[C14H23O6]+;331.1743:[C16H29O7-2H]+;425.2157:[C22H35O8-2H]+;426.2204:[C22H35O8-H]+;465.2455:[C25H38O8-H]+;466.2485:[C25H38O8]+;479.2597:[C26H39O8]+ UHFFFAOYSA RXFPIRNYTBRDOG 431.8063635586067 83.0097_83.3;98.0339_119.6;111.0418_196.8;112.0489_181.6;127.0368_242.2;139.0729_86.3;140.0808_92.3;141.0525_86.3;142.0592_378.4;155.0683_302.7;156.0751_681.1;170.09_151.4;171.0614_131.7;186.0862_499.5;199.0934_514.6;200.1018_196.8;214.1179_81.7;215.0893_348.1;243.1213_181.6;244.1306_84.8;259.1136_92.3;271.1524_181.6;287.1461_302.7;331.1743_127.1;425.2157_242.2;426.2204_71.1;465.2455_999.0;466.2485_227.0;479.2597_93.8 29 30 1224 1224_CNP0245606 0.7221618199368506 0.7329293999343173 InChI=1S/C34H47NO5/c1-4-5-9-28-14-15-29(40-28)13-11-26-12-17-31(38)32(20-26)39-23-34(18-7-6-8-19-34)33-21-27(22-35-33)24(2)10-16-30(37)25(3)36/h12,14-15,17,20-22,24-25,30,36-37H,4-11,13,16,18-19,23H2,1-3H3/p+1 1056.0;1144.0;1408.0;1508.0;1772.0;1244.0;1508.0;1408.0;1244.0;1144.0;1044.0;1044.0;1044.0;1492.0;1144.0;1144.0;1244.0;1044.0;1044.0;696.0 2 83.0097:[C](=[C])C([C]=[O+])=O;98.0339:[C](=[C])C([C]=[O+][C])=O;111.0418:[C](=[C])C(C([C])=[O+][C])=O;112.0489:[C](=[C])C(C([C])=[O+][C])=O;140.0808:[C]([C][C][c][c])[C]([C]([C])[O+])[O];186.0862:[C]1[C][C][C]C([C]1)([C][O+]=[C])c2[c][c][c][n-]2;199.0934:[C]1[C][C][C]C([C]1)([C][O+]=[C][C])c2[c][c][c][n-]2;200.1018:[C]1[C][C][C]C([C]1)([C][O+]=[C][C])c2[c][c][c][n-]2;214.1179:[C]1[C][C][C]C([C]1)([C][O+]=[C])c2[c]c([c][n-]2)[C][C];215.0893:[C]1[C][C][C]C([C]1)([C][O+]=[C][C]=O)c2[c][c][c][n-]2;243.1213:[C]1[C][C][C]C([C]1)([C][O+]=[C]C([C]=[C])=O)c2[c][c][c][n-]2;244.1306:[C]1[C][C][C]C([C]1)([C][O+]=[C][C]=O)c2[c]c([c][n-]2)[C][C];271.1524:[C]1[C][C][C]C([C]1)([C][O+]=[C]C([C]=[C])=O)c2[c]c([c][n-]2)[C][C];303.1401:[C]([C][C]([C])c1[c]c([C][C][O+]=[C]C([C]=[C])=O)[n-][c]1)[C]([C]([C])[O+])[O];331.1743:[C]([C][C]([C])c1[c]c([C][C][O+]=C2[C]=[C][C]=[C]C2=O)[n-][c]1)[C]([C]([C])[O+])[O];425.2157:[C]([C]C=1[C]=[C]C(C([C]1)=[O+][C][C]c2[c]c([c][n-]2)[C]([C])[C][C][C]([C]([C])[O+])[O])=O)c3[c][c][c]o3;426.2204:[C]([C]C=1[C]=[C]C(C([C]1)=[O+][C][C]c2[c]c([c][n-]2)[C]([C])[C][C][C]([C]([C])[O+])[O])=O)c3[c][c][c]o3;465.2455:[C]([C])[C]c1[c][c]c([C][C]C=2[C]=[C]C(C([C]2)=[O+][C][C]c3[c]c([c][n-]3)[C]([C])[C][C][C]([C]([C])[O+])[O])=O)o1;466.2485:[C]([C])[C]c1[c][c]c([C][C]C=2[C]=[C]C(C([C]2)=[O+][C][C]c3[c]c([c][n-]3)[C]([C])[C][C][C]([C]([C])[O+])[O])=O)o1;479.2597:[C]1[C][C][C]C([C]1)([C][O+]=C2[C]=C([C][C]c3[c][c][c]o3)[C]=[C]C2=O)c4[c]c([c][n-]4)[C][C][C][C]([C]([C])[O+])[O] 550.3527000560899 CNP0220258 C34H48NO5+ 83.0097:[C4H2O2]+H+;98.0339:[C5H4O2+H]+H+;111.0418:[C6H5O2+H]+H+;112.0489:[C6H5O2+2H]+H+;140.0808:[C8H14O2-2H]+;186.0862:[C12H14NO-2H]+;199.0934:[C13H15NO-2H]+;200.1018:[C13H15NO-H]+;214.1179:[C14H18NO-2H]+;215.0893:[C13H14NO2-H]+;243.1213:[C15H16NO2]+H+;244.1306:[C15H18NO2]+;271.1524:[C17H20NO2]+H+;303.1401:[C17H22NO4-H]+;331.1743:[C19H23NO4+H]+H+;425.2157:[C25H29NO5+H]+H+;426.2204:[C25H29NO5+2H]+H+;465.2455:[C28H35NO5]+;466.2485:[C28H35NO5]+H+;479.2597:[C29H36NO5]+H+ UHFFFAOYSA MHIRCRFPZNNMOL 397.3914198619034 83.0097_83.3;98.0339_119.6;111.0418_196.8;112.0489_181.6;140.0808_92.3;186.0862_499.5;199.0934_514.6;200.1018_196.8;214.1179_81.7;215.0893_348.1;243.1213_181.6;244.1306_84.8;271.1524_181.6;303.1401_317.9;331.1743_127.1;425.2157_242.2;426.2204_71.1;465.2455_999.0;466.2485_227.0;479.2597_93.8 20 30 1224 1224_CNP0220258 1.0 0.7070501375577004 InChI=1S/C31H50O8/c1-9-24(33)21(5)29-26(38-29)17-18(2)11-10-12-19(3)28-20(4)13-14-27(37-23(7)32)31(8,36)16-15-25(34)22(6)30(35)39-28/h10-14,18,20-22,24-29,33-34,36H,9,15-17H2,1-8H3 1044.0;696.0;1044.0;896.0;1044.0;1044.0;896.0;796.0;696.0;796.0;696.0;696.0;1408.0;1044.0;796.0;696.0;1044.0;1056.0;972.0;972.0;972.0;708.0;1044.0;1244.0;1144.0;1244.0 2 83.0097:[C](=[C])[C]O[C]=O;98.0339:[C](=[C])[C]OC([C])=O;111.0418:[C](=[C][C])[C]OC([C])=O;112.0489:[C]([C])([C]([C])[O])[C]1[C]O1;127.0368:[C](=[C])[C]([C]([C])[O])O[C]=O;139.0729:[C]=[C][C]([C])[C]OC([C][C])=O;140.0808:[C]([C])[C][C]1[C]([C]([C])[C][O])O1;141.0525:[C](=[C])[C]([C]([C])[O])OC([C])=O;142.0592:[C](=[C])[C]([C]([C])[O])OC([C])=O;155.0683:[C](=[C])[C](C([C])([C])[O])OC([C])=O;156.0751:[C](=[C])[C](C([C])([C])[O])OC([C])=O;170.09:[C](=[C])[C](C([C])([C][C])[O])OC([C])=O;171.0614:[C]([C][C][O])C([C])([C]([C])O[C]=O)[O];186.0862:[C](=[C])[C](C([C])([C][C][C][O])[O])O[C]=O;199.0934:[C](=[C])[C](C([C])([C][C][C][O])[O])OC([C])=O;200.1018:[C](=[C])[C](C([C])([C][C][C][O])[O])OC([C])=O;214.1179:[C](=[C][C])[C](C([C])([C][C][C][O])[O])OC([C])=O;215.0893:[C]([C][C]([C][C]=O)[O])C([C])([C]OC([C])=O)[O];243.1213:[C]([C][C]([C]([C])[C]=O)[O])C([C])([C]([C])OC([C])=O)[O];244.1306:[C]([C][C]([C]([C])[C]=O)[O])C([C])([C]([C])OC([C])=O)[O];259.1136:[C]([C][C]([C]([C])C(=O)[O])[O])C([C])([C]([C])OC([C])=O)[O];271.1524:[C]1=[C][C]([C])[C]OC([C]([C])[C]([C][C]C([C])([C]1[O])[O])[O])=O;287.1461:[C]([C][C]([C]([C])C(=O)O[C][C][C])[O])C([C])([C]OC([C])=O)[O];465.2455:[C](=[C][C]=C([C])[C]OC([C]([C])[C]([C][C]C([C])([C]OC([C])=O)[O])[O])=O)[C]([C])[C][C]1[C]([C]([C])[C][O])O1;466.2485:[C](=[C][C]=C([C])[C]OC([C]([C])[C]([C][C]C([C])([C]OC([C])=O)[O])[O])=O)[C]([C])[C][C]1[C]([C]([C])[C][O])O1;479.2597:[C](=[C][C]=C([C])[C]OC([C]([C])[C]([C][C]C([C])([C]OC([C])=O)[O])[O])=O)[C]([C])[C][C]1[C]([C]([C])[C]([C])[O])O1 550.3505685599999 CNP0117447 C31H50O8 83.0097:[C4H3O2]+;98.0339:[C5H6O2]+;111.0418:[C6H7O2]+;112.0489:[C6H10O2-2H]+;127.0368:[C6H7O3]+;139.0729:[C8H11O2]+;140.0808:[C8H14O2-2H]+;141.0525:[C7H10O3-H]+;142.0592:[C7H10O3]+;155.0683:[C8H12O3-H]+;156.0751:[C8H12O3]+;170.09:[C9H14O3]+;171.0614:[C8H12O4-H]+;186.0862:[C9H13O4]+H+;199.0934:[C10H16O4-H]+;200.1018:[C10H16O4]+;214.1179:[C11H17O4]+H+;215.0893:[C10H15O5]+;243.1213:[C12H19O5]+;244.1306:[C12H19O5]+H+;259.1136:[C12H19O6]+;271.1524:[C14H22O5]+H+;287.1461:[C14H23O6]+;465.2455:[C25H39O8-2H]+;466.2485:[C25H39O8-H]+;479.2597:[C26H41O8-2H]+ UHFFFAOYSA PWTQHJYCDMNJGC 383.35978622605234 83.0097_83.3;98.0339_119.6;111.0418_196.8;112.0489_181.6;127.0368_242.2;139.0729_86.3;140.0808_92.3;141.0525_86.3;142.0592_378.4;155.0683_302.7;156.0751_681.1;170.09_151.4;171.0614_131.7;186.0862_499.5;199.0934_514.6;200.1018_196.8;214.1179_81.7;215.0893_348.1;243.1213_181.6;244.1306_84.8;259.1136_92.3;271.1524_181.6;287.1461_302.7;465.2455_999.0;466.2485_227.0;479.2597_93.8 26 30 1224 1224_CNP0117447 0.6926980402027596 0.703406980799853 InChI=1S/C31H50O8/c1-9-24(33)21(6)30-28(38-30)15-17(2)11-10-12-18(3)29-19(4)13-14-27(37-23(8)32)20(5)25(34)16-26(35)22(7)31(36)39-29/h10-14,17,19-22,24-30,33-35H,9,15-16H2,1-8H3 1044.0;696.0;1044.0;896.0;1068.0;1044.0;896.0;1044.0;1044.0;796.0;696.0;696.0;1408.0;1044.0;796.0;696.0;1044.0;1056.0;972.0;972.0;972.0;708.0;1044.0;1244.0;1144.0;1244.0 2 83.0097:[C](=[C])[C]O[C]=O;98.0339:[C](=[C])[C]OC([C])=O;111.0418:[C](=[C][C])[C]OC([C])=O;112.0489:[C]([C])([C]([C])[O])[C]1[C]O1;127.0368:[C]([C])([C]([C][C])[O])C(=O)[O];139.0729:[C](=[C][C])[C]([C][C])OC([C])=O;140.0808:[C]([C])[C][C]1[C]([C]([C])[C][O])O1;141.0525:[C](=[C])[C]([C][C][O])OC([C])=O;142.0592:[C](=[C])[C]([C][C][O])OC([C])=O;155.0683:[C](=[C])[C]([C]([C])[C][O])OC([C])=O;156.0751:[C](=[C])[C]([C]([C])[C][O])OC([C])=O;170.09:[C](=[C])[C]([C]([C])[C]([C])[O])OC([C])=O;171.0614:C([C])(=O)O[C]([C])[C][C]([C][C][O])[O];186.0862:[C](=[C])[C]([C][C]([C][C][O])[O])OC([C])=O;199.0934:[C](=[C])[C]([C]([C])[C]([C][C][O])[O])OC([C])=O;200.1018:[C](=[C])[C]([C]([C])[C]([C][C][O])[O])OC([C])=O;214.1179:[C](=[C][C])[C]([C]([C])[C]([C][C][O])[O])OC([C])=O;215.0893:[C]([C])([C]([C][C]([C][C]OC([C])=O)[O])[O])[C]=O;243.1213:[C]([C])([C]([C][C]([C]([C])[C]=O)[O])[O])[C]([C])OC([C])=O;244.1306:[C]([C])([C]([C][C]([C]([C])[C]=O)[O])[O])[C]([C])OC([C])=O;259.1136:[C]([C])([C]([C][C]([C]([C])C(=O)[O])[O])[O])[C]([C])OC([C])=O;271.1524:[C]1=[C][C]([C])[C]OC([C]([C])[C]([C][C]([C]([C])[C]1[O])[O])[O])=O;287.1461:[C]([C])[C]OC([C]([C])[C]([C][C]([C]([C])[C]OC([C])=O)[O])[O])=O;465.2455:[C](=[C][C]=C([C])[C]OC([C]([C])[C]([C][C]([C]([C])[C]OC([C])=O)[O])[O])=O)[C]([C])[C][C]1[C]([C]([C])[C][O])O1;466.2485:[C](=[C][C]=C([C])[C]OC([C]([C])[C]([C][C]([C]([C])[C]OC([C])=O)[O])[O])=O)[C]([C])[C][C]1[C]([C]([C])[C][O])O1;479.2597:[C](=[C][C]=C([C])[C]OC([C]([C])[C]([C][C]([C]([C])[C]OC([C])=O)[O])[O])=O)[C]([C])[C][C]1[C]([C]([C])[C]([C])[O])O1 550.3505685599999 CNP0318393 C31H50O8 83.0097:[C4H3O2]+;98.0339:[C5H6O2]+;111.0418:[C6H7O2]+;112.0489:[C6H10O2-2H]+;127.0368:[C6H7O3]+;139.0729:[C8H11O2]+;140.0808:[C8H14O2-2H]+;141.0525:[C7H9O3]+;142.0592:[C7H9O3]+H+;155.0683:[C8H12O3-H]+;156.0751:[C8H12O3]+;170.09:[C9H14O3]+;171.0614:[C8H12O4-H]+;186.0862:[C9H13O4]+H+;199.0934:[C10H16O4-H]+;200.1018:[C10H16O4]+;214.1179:[C11H17O4]+H+;215.0893:[C10H15O5]+;243.1213:[C12H19O5]+;244.1306:[C12H19O5]+H+;259.1136:[C12H19O6]+;271.1524:[C14H22O5]+H+;287.1461:[C14H23O6]+;465.2455:[C25H39O8-2H]+;466.2485:[C25H39O8-H]+;479.2597:[C26H41O8-2H]+ UHFFFAOYSA WXAHGKRXZFRCJL 381.384481050806 83.0097_83.3;98.0339_119.6;111.0418_196.8;112.0489_181.6;127.0368_242.2;139.0729_86.3;140.0808_92.3;141.0525_86.3;142.0592_378.4;155.0683_302.7;156.0751_681.1;170.09_151.4;171.0614_131.7;186.0862_499.5;199.0934_514.6;200.1018_196.8;214.1179_81.7;215.0893_348.1;243.1213_181.6;244.1306_84.8;259.1136_92.3;271.1524_181.6;287.1461_302.7;465.2455_999.0;466.2485_227.0;479.2597_93.8 26 30 1224 1224_CNP0318393 0.688740164917303 0.6993199973948724 InChI=1S/C33H46N2O5/c1-18(34(5)6)23-13-14-24-22-11-12-26-29(40-19(2)36)28(35-30(38)20-9-7-8-10-21(20)31(35)39)27(37)17-33(26,4)25(22)15-16-32(23,24)3/h7-10,18,22-29,37H,11-17H2,1-6H3 1201.0;1406.0;1756.0;1201.0;1506.0;1406.0;1001.0;1256.0;1256.0;1256.0;1244.0;1572.0;696.0;696.0;348.0 2 83.0097:C([C])(=O)O[C][C];98.0339:C([C])(=O)O[C][C][N];112.0489:[C]([C])[C][C]OC([C])=O;127.0368:C([C])(=O)O[C][C][C]([C])[O];141.0525:C([C])(=O)O[C][C]([C]([C])[O])[N];142.0592:C([C])(=O)O[C][C]([C]([C])[O])[N];170.09:C([C])(=O)O[C]1[C][C]([C])[C][C]([C]1)[O];259.1136:[c]1[c][c]c2c([c]1)C(N([C]3[C]([C][C]([C])[C][C]3)[O])C2=O)=O;287.1461:[c]1[c][c]c2c([c]1)C(N([C]3[C]([C][C]([C])[C]([C][C])[C]3)[O])C2=O)=O;303.1401:[c]1[c][c]c2c([c]1)C(N([C]3[C]([C][C]([C])[C]([C][C])[C]3[O])[O])C2=O)=O;425.2157:[c]1[c][c]c2c([c]1)C(N([C]3[C]([C]C4([C])[C]5[C][C][C]([C])[C][C]5[C][C][C]4[C]3O[C]=O)[O])C2=O)=O;426.2204:[C]1[C][C]2[C]3[C][C][C]C3([C])[C][C][C]2C4([C])[C][C]([C]([C]([C]14)OC([C])=O)N5C([c][c]C5=O)=O)[O];465.2455:[c]1[c][c]c2c([c]1)C(N([C]3[C]([C]C4([C])[C]5[C][C][C]([C])[C]([C][C])[C]5[C][C][C]4[C]3OC([C])=O)[O])C2=O)=O;466.2485:[c]1[c][c]c2c([c]1)C(N([C]3[C]([C]C4([C])[C]5[C][C][C]([C])[C]([C][C])[C]5[C][C][C]4[C]3OC([C])=O)[O])C2=O)=O;479.2597:[c]1[c][c]c2c([c]1)C(N([C]3[C]([C]C4([C])[C]5[C][C]C6([C])[C][C][C][C]6[C]5[C][C][C]4[C]3OC([C])=O)[O])C2=O)=O 550.340672572 CNP0169804 C33H46N2O5 83.0097:[C4H5O2-2H]+;98.0339:[C4H5NO2-H]+;112.0489:[C6H9O2-H]+;127.0368:[C6H9O3-2H]+;141.0525:[C6H9NO3-2H]+;142.0592:[C6H9NO3-H]+;170.09:[C9H13O3]+H+;259.1136:[C15H14NO3+2H]+H+;287.1461:[C17H18NO3+2H]+H+;303.1401:[C17H18NO4+2H]+H+;425.2157:[C25H28NO5+2H]+H+;426.2204:[C25H32NO5]+;465.2455:[C28H35NO5]+;466.2485:[C28H35NO5]+H+;479.2597:[C29H36NO5]+H+ UHFFFAOYSA YUUHBLRWEZLNID 379.16853482405776 83.0097_83.3;98.0339_119.6;112.0489_181.6;127.0368_242.2;141.0525_86.3;142.0592_378.4;170.09_151.4;259.1136_92.3;287.1461_302.7;303.1401_317.9;425.2157_242.2;426.2204_71.1;465.2455_999.0;466.2485_227.0;479.2597_93.8 15 30 1224 1224_CNP0169804 0.7242330785140078 0.6987119343677249 InChI=1S/C31H50O8/c1-8-24(33)22(6)30-25(37-30)17-19(3)11-10-12-20(4)29-21(5)13-14-26(38-27(34)9-2)31(7,36)16-15-23(32)18-28(35)39-29/h10-14,19,21-26,29-30,32-33,36H,8-9,15-18H2,1-7H3 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83.0097:[C](=[C])[C]O[C]=O;98.0339:[C]([C])([C][O])[C]1[C]O1;111.0418:[C]([C])C(=O)O[C][C]=[C];112.0489:[C]([C])C(=O)O[C][C]=[C];127.0368:[C](=[C])[C]([C]([C])[O])O[C]=O;139.0729:[C]([C])C(=O)O[C][C]=[C][C][C];140.0808:[C]([C])C(=O)O[C][C]=[C][C][C];141.0525:[C](=[C])[C]([C]([C])[O])OC([C])=O;142.0592:[C](=[C])[C]([C]([C])[O])OC([C])=O;155.0683:[C]([C])C(=O)O[C]([C]=[C])[C]([C])[O];156.0751:[C]([C])C(=O)O[C]([C]=[C])[C]([C])[O];170.09:[C]([C])C(=O)O[C]([C]=[C])C([C])([C])[O];171.0614:[C]([C][C][O])C([C])([C]OC([C])=O)[O];186.0862:[C](=[C])[C](C([C])([C][C][C][O])[O])O[C]=O;199.0934:[C](=[C])[C](C([C])([C][C][C][O])[O])OC([C])=O;200.1018:[C](=[C])[C](C([C])([C][C][C][O])[O])OC([C])=O;214.1179:[C]([C])C(=O)O[C]([C]=[C])C([C])([C][C][C][O])[O];215.0893:[C]([C][C]([C][C]=O)[O])C([C])([C]OC([C])=O)[O];243.1213:[C]([C])C(=O)O[C]([C])C([C])([C][C][C]([C][C]=O)[O])[O];244.1306:[C]([C])C(=O)O[C]([C])C([C])([C][C][C]([C][C]=O)[O])[O];259.1136:[C]([C])C(=O)O[C]([C])C([C])([C][C][C]([C]C(=O)[O])[O])[O];271.1524:[C]([C])C(=O)O[C]([C]=[C][C]([C])[C][O])C([C])([C][C][C][O])[O];287.1461:[C]1=[C][C]([C])[C]OC([C][C]([C][C]C([C])([C]1O[C]=O)[O])[O])=O;465.2455:[C]([C])C(=O)O[C]C([C])([C][C][C]([C]C(=O)O[C]C([C])=[C][C]=[C][C]([C])[C][C]1[C]([C]([C])[C][O])O1)[O])[O];466.2485:[C]([C])C(=O)O[C]C([C])([C][C][C]([C]C(=O)O[C]C([C])=[C][C]=[C][C]([C])[C][C]1[C]([C]([C])[C][O])O1)[O])[O];479.2597:[C]([C])C(=O)O[C]C([C])([C][C][C]([C]C(=O)O[C]C([C])=[C][C]=[C][C]([C])[C][C]1[C]([C]([C])[C]([C])[O])O1)[O])[O] 550.3505685599999 CNP0138438 C31H50O8 83.0097:[C4H3O2]+;98.0339:[C5H8O2-2H]+;111.0418:[C6H8O2-H]+;112.0489:[C6H8O2]+;127.0368:[C6H7O3]+;139.0729:[C8H12O2-H]+;140.0808:[C8H12O2]+;141.0525:[C7H9O3]+;142.0592:[C7H9O3]+H+;155.0683:[C8H12O3-H]+;156.0751:[C8H12O3]+;170.09:[C9H14O3]+;171.0614:[C8H13O4-2H]+;186.0862:[C9H13O4]+H+;199.0934:[C10H15O4]+;200.1018:[C10H15O4]+H+;214.1179:[C11H18O4]+;215.0893:[C10H15O5]+;243.1213:[C12H19O5]+;244.1306:[C12H19O5]+H+;259.1136:[C12H19O6]+;271.1524:[C14H23O5]+;287.1461:[C14H20O6+2H]+H+;465.2455:[C25H39O8-2H]+;466.2485:[C25H39O8-H]+;479.2597:[C26H41O8-2H]+ UHFFFAOYSA YDDWNFAREJHFEH 378.8388454573257 83.0097_83.3;98.0339_119.6;111.0418_196.8;112.0489_181.6;127.0368_242.2;139.0729_86.3;140.0808_92.3;141.0525_86.3;142.0592_378.4;155.0683_302.7;156.0751_681.1;170.09_151.4;171.0614_131.7;186.0862_499.5;199.0934_514.6;200.1018_196.8;214.1179_81.7;215.0893_348.1;243.1213_181.6;244.1306_84.8;259.1136_92.3;271.1524_181.6;287.1461_302.7;465.2455_999.0;466.2485_227.0;479.2597_93.8 26 30 1224 1224_CNP0138438 0.6893544472897412 0.6349287768180916 InChI=1S/C31H50O8/c1-9-18(3)28(36)39-27-22(38-29-26(35)25(34)24(33)20(5)37-29)16-31(8)21(12-10-17(2)14-15-32)19(4)11-13-23(31)30(27,6)7/h9,11,14,20-27,29,32-35H,10,12-13,15-16H2,1-8H3 808.0;460.0;796.0;696.0;1044.0;1044.0;1056.0;1056.0;1056.0;1056.0;1156.0;1492.0;1256.0;1156.0;1256.0;1256.0;696.0;696.0;1256.0;1156.0;796.0 2 83.0097:C([C])(=[C])C(=O)[O];98.0339:[C]([C])=C([C])C(=O)[O];111.0418:[C]([C])=C([C])C(=O)O[C];112.0489:[C]([C])=C([C])C(=O)O[C];139.0729:C([C])(=[C])C(=O)O[C][C]([C])[C];140.0808:C([C])(=[C])C(=O)O[C][C]([C])[C];141.0525:[C]([C])=C([C])C(=O)O[C][C][O];142.0592:[C]([C])=C([C])C(=O)O[C][C][O];155.0683:[C]([C])=C([C])C(=O)O[C][C]([C])[O];156.0751:[C]([C])=C([C])C(=O)O[C][C]([C])[O];171.0614:[C]1([C])[C][C]([C]([C](O1)O[C][C])[O])[O];214.1179:[C]([C])=C([C])C(=O)O[C][C]([C])O[C]O[C][C];243.1213:[C]1([C])[C]([C]([C]([C](O1)O[C]([C])[C][C]([C])[C])[O])[O])[O];244.1306:[C]1([C])[C]([C]([C]([C](O1)O[C]([C])[C][C]([C])[C])[O])[O])[O];259.1136:[C]1([C])[C]([C]([C]([C](O1)O[C]([C])[C]([C]([C])[C])[O])[O])[O])[O];287.1461:[C]([C])=C([C])C(=O)O[C][C]([C])O[C]1[C]([C]([C][C]([C])O1)[O])[O];303.1401:[C]([C])=C([C])C(=O)O[C][C]([C])O[C]1[C]([C]([C]([C]([C])O1)[O])[O])[O];331.1743:[C]([C])=C([C])C(=O)O[C]([C]O[C]1[C]([C]([C]([C]([C])O1)[O])[O])[O])[C]([C])[C];465.2455:[C]([C]C([C])=[C][C][O])[C]1C([C])=[C][C][C]2C([C])([C])[C]([C]([C]C12[C])O[C]([C]([C]([C][O])[O])[O])[O])O[C]=O;466.2485:[C]([C]C([C])=[C][C][O])[C]1C([C])=[C][C][C]2C([C])([C])[C]([C]([C]C12[C])O[C]([C]([C]([C][O])[O])[O])[O])O[C]=O;479.2597:[C]([C][C]=[C][C][O])[C]1C([C])=[C][C][C]2C([C])([C])[C]([C]([C]C12[C])O[C]3[C]([C]([C]([C]([C])O3)[O])[O])[O])O[C]=O 550.3505685599999 CNP0293643 C31H50O8 83.0097:[C4H4O2-H]+;98.0339:[C5H7O2-H]+;111.0418:[C6H8O2-H]+;112.0489:[C6H8O2]+;139.0729:[C8H11O2]+;140.0808:[C8H11O2]+H+;141.0525:[C7H9O3]+;142.0592:[C7H9O3]+H+;155.0683:[C8H11O3]+;156.0751:[C8H11O3]+H+;171.0614:[C8H12O4-H]+;214.1179:[C11H16O4+H]+H+;243.1213:[C12H21O5-2H]+;244.1306:[C12H21O5-H]+;259.1136:[C12H21O6-2H]+;287.1461:[C14H20O6+2H]+H+;303.1401:[C14H22O7]+H+;331.1743:[C16H26O7]+H+;465.2455:[C25H39O8-2H]+;466.2485:[C25H39O8-H]+;479.2597:[C26H40O8-H]+ UHFFFAOYSA ABAMJPLUWDIGKU 344.2558698744172 83.0097_83.3;98.0339_119.6;111.0418_196.8;112.0489_181.6;139.0729_86.3;140.0808_92.3;141.0525_86.3;142.0592_378.4;155.0683_302.7;156.0751_681.1;171.0614_131.7;214.1179_81.7;243.1213_181.6;244.1306_84.8;259.1136_92.3;287.1461_302.7;303.1401_317.9;331.1743_127.1;465.2455_999.0;466.2485_227.0;479.2597_93.8 21 30 1224 1224_CNP0293643 0.6752601991194765 0.6282213101438979 InChI=1S/C31H50O8/c1-16(2)17(3)25(35)27-30(6,36)26-24(39-27)15-31(37)19-12-21(33)20-13-22(34)23(38-11-7-10-32)14-28(20,4)18(19)8-9-29(26,31)5/h12,16-18,20,22-27,32,34-37H,7-11,13-15H2,1-6H3 1392.0;1144.0;1244.0;1144.0;1244.0;1056.0;1056.0;1244.0;1144.0;1056.0;1056.0;1044.0;1492.0;1044.0;1044.0;696.0;696.0;796.0;348.0 2 83.0097:[C](=[C][C]=O)[C][O];98.0339:[C]1[C]O[C]C1([C])[O];111.0418:[C]1([C])[C]C([C])([C]O1)[O];112.0489:[C]1([C])[C]C([C])([C]O1)[O];127.0368:[C]1[C]O[C]([C][O])C1([C])[O];139.0729:[C]1([C][C]([C][C][C]1[C])[O])[C]=O;140.0808:[C]1([C][C]([C][C][C]1[C])[O])[C]=O;141.0525:[C]1([C])[C]C([C])([C]([C][O])O1)[O];142.0592:[C]1([C])[C]C([C])([C]([C][O])O1)[O];155.0683:[C]1([C][C]([C]([C][C]1[C])[O])[O])[C]=O;156.0751:[C]1([C][C]([C]([C][C]1[C])[O])[O])[C]=O;170.09:[C]1([C][C]([C]([C][C]1[C])O[C])[O])[C]=O;186.0862:[C]([C][C]O[C]([C])[C]([C][C][C]=O)[O])[O];199.0934:[C]12[C][C]([C]([C])[C]1C([C])([C]([C][O])O2)[O])[O];200.1018:[C]12[C][C]([C]([C])[C]1C([C])([C]([C][O])O2)[O])[O];214.1179:[C]([C][C]O[C]1[C][C]([C])[C]([C][C]1[O])[C]=O)[O];465.2455:[C]1[C][C]2C(=[C]C([C]3[C][C]([C]([C][C]23)O[C][C][C][O])[O])=O)C4([C][C]5[C](C14[C])C([C])([C]([C][O])O5)[O])[O];466.2485:[C]1[C][C]2C(=[C]C([C]3[C][C]([C]([C][C]23)O[C][C][C][O])[O])=O)C4([C][C]5[C](C14[C])C([C])([C]([C][O])O5)[O])[O];479.2597:[C]1[C][C]2C(=[C]C([C]3[C][C]([C]([C]C23[C])O[C][C][C][O])[O])=O)C4([C][C]5[C](C14[C])C([C])([C]([C][O])O5)[O])[O] 550.3505685599998 CNP0206524 C31H50O8 83.0097:[C4H2O2]+H+;98.0339:[C5H7O2-H]+;111.0418:[C6H9O2-2H]+;112.0489:[C6H9O2-H]+;127.0368:[C6H9O3-2H]+;139.0729:[C8H11O2]+;140.0808:[C8H11O2]+H+;141.0525:[C7H11O3-2H]+;142.0592:[C7H11O3-H]+;155.0683:[C8H11O3]+;156.0751:[C8H11O3]+H+;170.09:[C9H13O3]+H+;186.0862:[C9H15O4-H]+;199.0934:[C10H15O4]+;200.1018:[C10H15O4]+H+;214.1179:[C11H18O4]+;465.2455:[C25H36O8]+H+;466.2485:[C25H36O8+H]+H+;479.2597:[C26H39O8]+ UHFFFAOYSA VFOQTLPPRPEAGN 340.6191079904307 83.0097_83.3;98.0339_119.6;111.0418_196.8;112.0489_181.6;127.0368_242.2;139.0729_86.3;140.0808_92.3;141.0525_86.3;142.0592_378.4;155.0683_302.7;156.0751_681.1;170.09_151.4;186.0862_499.5;199.0934_514.6;200.1018_196.8;214.1179_81.7;465.2455_999.0;466.2485_227.0;479.2597_93.8 19 30 1224 1224_CNP0206524 0.6715766689051502 0.4663004217231087 InChI=1S/C31H50O8/c1-30(2)23-19-31(21(20-33)15-16-26(30)31)27(18-22(23)29(37)38)39-28(36)14-10-5-3-4-8-12-24(34)25(35)13-9-6-7-11-17-32/h18,20-21,23-27,32,34-35H,3-17,19H2,1-2H3,(H,37,38) 1056.0;908.0;1244.0;908.0;1244.0;908.0;908.0;1144.0;1244.0;1144.0;908.0;908.0;1144.0;1592.0;1492.0;1492.0 2 83.0097:[C](=[C][C])C(=O)[O];98.0339:[C]([C])[C][C]C(=O)[O];111.0418:[C]([C])[C][C]C(=O)O[C];112.0489:[C][C][C][C][C]C(=O)[O];139.0729:[C]([C][C][C][C]C(=O)O[C])[C];140.0808:[C]([C][C][C][C]C(=O)[O])[C][C];170.09:[C]([C][C][C][C]C(=O)[O])[C][C][C][O];171.0614:[C]([C])[C]C(=O)O[C][C]=[C]C(=O)[O];186.0862:[C]([C])[C][C]C(=O)O[C][C]=[C]C(=O)[O];199.0934:[C][C][C][C][C]C(=O)O[C][C]=[C]C(=O)[O];200.1018:[C]([C][C][C][C]C(=O)[O])[C][C][C]([C][O])[O];214.1179:[C]([C][C][C][C]C(=O)[O])[C][C][C]([C]([C])[O])[O];287.1461:[C]([C][C][C][C]C(=O)O[C][C]=[C]C(=O)[O])[C][C][C]([C][O])[O];465.2455:[C]([C][C][C][C]C(=O)O[C]1[C]=C([C][C][C]1[C][C]=O)C(=O)[O])[C][C][C]([C]([C][C][C][C][C][C][O])[O])[O];466.2485:[C]([C][C][C][C]C(=O)O[C]1[C]=C([C][C][C]1[C][C]=O)C(=O)[O])[C][C][C]([C]([C][C][C][C][C][C][O])[O])[O];479.2597:[C]([C][C][C][C]C(=O)O[C]1[C]=C([C][C]C1([C][C]=O)[C])C(=O)[O])[C][C][C]([C]([C][C][C][C][C][C][O])[O])[O] 550.3505685599998 CNP0300177 C31H50O8 83.0097:[C4H3O2]+;98.0339:[C5H8O2-2H]+;111.0418:[C6H9O2-2H]+;112.0489:[C6H10O2-2H]+;139.0729:[C8H13O2-2H]+;140.0808:[C8H14O2-2H]+;170.09:[C9H16O3-2H]+;171.0614:[C8H9O4+H]+H+;186.0862:[C9H11O4+2H]+H+;199.0934:[C10H13O4+H]+H+;200.1018:[C10H18O4-2H]+;214.1179:[C11H20O4-2H]+;287.1461:[C14H21O6+H]+H+;465.2455:[C25H39O8-2H]+;466.2485:[C25H39O8-H]+;479.2597:[C26H40O8-H]+ UHFFFAOYSA XKNBGOSVAIKPEF 252.82624313795685 83.0097_83.3;98.0339_119.6;111.0418_196.8;112.0489_181.6;139.0729_86.3;140.0808_92.3;170.09_151.4;171.0614_131.7;186.0862_499.5;199.0934_514.6;200.1018_196.8;214.1179_81.7;287.1461_302.7;465.2455_999.0;466.2485_227.0;479.2597_93.8 16 30 1224 1224_CNP0300177 0.5956695506694453 0.4520990985200848 InChI=1S/C31H50O8/c1-19(16-20(2)17-23(5)29(36)24(6)32)10-9-11-21(3)30-22(4)12-13-27(38-25(7)33)31(8,37)15-14-26(34)18-28(35)39-30/h9-13,17,19-20,22,24,26-27,29-30,32,34,36-37H,14-16,18H2,1-8H3 1044.0;696.0;1044.0;1044.0;1044.0;1044.0;896.0;796.0;696.0;796.0;696.0;696.0;1244.0;1044.0;796.0;696.0;696.0;808.0;708.0;808.0;708.0;708.0;708.0;1244.0 2 83.0097:[C](=[C])[C]O[C]=O;98.0339:[C](=[C])[C]OC([C])=O;111.0418:C([C])(=[C])[C]OC([C])=O;112.0489:C([C])(=[C])[C]OC([C])=O;127.0368:[C](=[C])[C]([C]([C])[O])O[C]=O;139.0729:C([C])(=[C])[C]([C][C])OC([C])=O;140.0808:[C]([C])[C]=C([C])[C]([C]([C])[O])[O];141.0525:[C](=[C])[C]([C]([C])[O])OC([C])=O;142.0592:[C](=[C])[C]([C]([C])[O])OC([C])=O;155.0683:[C](=[C])[C](C([C])([C])[O])OC([C])=O;156.0751:[C](=[C])[C](C([C])([C])[O])OC([C])=O;170.09:[C](=[C])[C](C([C])([C][C])[O])OC([C])=O;171.0614:[C]([C][C]([C])[O])C([C])([C]O[C]=O)[O];186.0862:[C](=[C])[C](C([C])([C][C][C][O])[O])O[C]=O;199.0934:[C](=[C])[C](C([C])([C][C][C][O])[O])OC([C])=O;200.1018:[C](=[C])[C](C([C])([C][C][C][O])[O])OC([C])=O;214.1179:[C](=[C])[C](C([C])([C][C][C]([C])[O])[O])OC([C])=O;215.0893:[C]([C][C]([C][C]=O)[O])C([C])([C]OC([C])=O)[O];243.1213:[C](=[C])[C](C([C])([C][C][C]([C][C]=O)[O])[O])OC([C])=O;244.1306:[C](=[C])[C](C([C])([C][C][C]([C][C]=O)[O])[O])OC([C])=O;259.1136:[C](=[C])[C](C([C])([C][C][C]([C]C(=O)[O])[O])[O])OC([C])=O;271.1524:[C](=[C][C][C])[C](C([C])([C][C][C]([C][C]=O)[O])[O])OC([C])=O;287.1461:[C](=[C][C][C])[C](C([C])([C][C][C]([C]C(=O)[O])[O])[O])OC([C])=O;479.2597:[C](=[C][C]=C([C])[C]OC([C][C]([C][C]C([C])([C]OC([C])=O)[O])[O])=O)[C][C][C]([C])[C]=C([C])[C]([C]([C])[O])[O] 550.3505685599999 CNP0192053 C31H50O8 83.0097:[C4H3O2]+;98.0339:[C5H6O2]+;111.0418:[C6H7O2]+;112.0489:[C6H7O2]+H+;127.0368:[C6H7O3]+;139.0729:[C8H11O2]+;140.0808:[C8H14O2-2H]+;141.0525:[C7H10O3-H]+;142.0592:[C7H10O3]+;155.0683:[C8H12O3-H]+;156.0751:[C8H12O3]+;170.09:[C9H14O3]+;171.0614:[C8H13O4-2H]+;186.0862:[C9H13O4]+H+;199.0934:[C10H16O4-H]+;200.1018:[C10H16O4]+;214.1179:[C11H18O4]+;215.0893:[C10H16O5-H]+;243.1213:[C12H18O5]+H+;244.1306:[C12H18O5+H]+H+;259.1136:[C12H18O6]+H+;271.1524:[C14H22O5]+H+;287.1461:[C14H22O6]+H+;479.2597:[C26H41O8-2H]+ UHFFFAOYSA JEDVDAWSTSGEKI 245.12634190316777 83.0097_83.3;98.0339_119.6;111.0418_196.8;112.0489_181.6;127.0368_242.2;139.0729_86.3;140.0808_92.3;141.0525_86.3;142.0592_378.4;155.0683_302.7;156.0751_681.1;170.09_151.4;171.0614_131.7;186.0862_499.5;199.0934_514.6;200.1018_196.8;214.1179_81.7;215.0893_348.1;243.1213_181.6;244.1306_84.8;259.1136_92.3;271.1524_181.6;287.1461_302.7;479.2597_93.8 24 30 1224 1224_CNP0192053 0.591846355212563 0.2506777758362078 InChI=1S/C34H48NO5/c1-33-13-10-22(36)17-21(33)6-7-23-24-8-9-26(34(24,2)14-11-25(23)33)28(37)18-27-30-20(12-15-35(27,3)4)16-29-31(32(30)38-5)40-19-39-29/h6,16,22-27,36H,7-15,17-19H2,1-5H3/q+1 1224.0;1932.0;1889.0;1889.0;1224.0;908.0;1516.0;1416.0;1056.0;1516.0;1056.0;796.0;1392.0 2 83.0097:c1([c])[c]O[C]O1;98.0339:[c]([C])[c][c]O[C][O];111.0418:[C][C][c][c][c]O[C][O];112.0489:[C][C][c][c][c]O[C][O];127.0368:c1([c])c([c]O[C])O[C]O1;215.0893:[C]1[C]c2[c]c3c([c]c2[C]([C])[N+]1([C])[C])O[C]O3;243.1213:[C]1[C]c2[c][c][c]c(c2[C]([C]C([C])=O)[N+]1([C])[C])O[C];244.1306:[C]1[C]c2[c][c][c]c(c2[C]([C]C([C])=O)[N+]1([C])[C])O[C];259.1136:[C]1[C]c2[c]c3c([c]c2[C]([C]C([C])=O)[N+]1([C])[C])O[C]O3;271.1524:[C]([C])[C]C([C][C]1c2c([C][C][N+]1([C])[C])[c][c][c]c2O[C])=O;287.1461:[C]([C])[C]C([C][C]1c2c([C][C][N+]1([C])[C])[c]c3c([c]2)O[C]O3)=O;303.1401:[C]1[C]c2[c]c3c(c(c2[C]([C]C([C][C])=O)[N+]1([C])[C])O[C])O[C]O3;331.1743:[C]1[C]c2[c]c3c(c(c2[C]([C]C([C]([C])[C][C])=O)[N+]1([C])[C])O[C])O[C]O3 550.35270005609 CNP0180660 C34H48NO5+ 83.0097:[C4H3O2]+;98.0339:[C5H5O2]+H+;111.0418:[C6H7O2]+;112.0489:[C6H7O2]+H+;127.0368:[C6H6O3]+H+;215.0893:[C13H15NO2-2H]+;243.1213:[C15H18NO2-H]+;244.1306:[C15H18NO2]+;259.1136:[C15H16NO3]+H+;271.1524:[C17H22NO2-H]+;287.1461:[C17H20NO3]+H+;303.1401:[C17H22NO4-H]+;331.1743:[C19H25NO4]+ UHFFFAOYSA ZZXJOMSIUOUAHV 135.9164979277703 83.0097_83.3;98.0339_119.6;111.0418_196.8;112.0489_181.6;127.0368_242.2;215.0893_348.1;243.1213_181.6;244.1306_84.8;259.1136_92.3;271.1524_181.6;287.1461_302.7;303.1401_317.9;331.1743_127.1 13 30 1224 1224_CNP0180660 0.5736072789275359 0.2474291963086552 InChI=1S/C34H48NO5/c1-33-13-10-22(36)17-21(33)6-7-23-24-8-9-26(34(24,2)14-11-25(23)33)28(37)18-27-30-20(12-15-35(27,3)4)16-29-31(32(30)38-5)40-19-39-29/h9,16,21-25,27,36H,6-8,10-15,17-19H2,1-5H3/q+1 1224.0;1932.0;1889.0;1889.0;1224.0;908.0;1680.0;1680.0;1268.0;1416.0;1256.0;696.0;1492.0 2 83.0097:c1([c])[c]O[C]O1;98.0339:[c]([C])[c][c]O[C][O];111.0418:[C][C][c][c][c]O[C][O];112.0489:[C][C][c][c][c]O[C][O];127.0368:c1([c])c([c]O[C])O[C]O1;215.0893:[C]1[C]c2[c]c3c([c]c2[C]([C])[N+]1([C])[C])O[C]O3;243.1213:[C]1[C]c2[c][c][c]c(c2[C]([C]C([C])=O)[N+]1([C])[C])O[C];244.1306:[C]1[C]c2[c][c][c]c(c2[C]([C]C([C])=O)[N+]1([C])[C])O[C];259.1136:[C]1[C]c2[c][c]c(c(c2[C]([C][C]=O)[N+]1([C])[C])O[C])O[C];271.1524:[C]([C])=[C]C([C][C]1c2c([C][C][N+]1([C])[C])[c][c][c]c2O[C])=O;287.1461:[C]([C])=[C]C([C][C]1c2c([C][C][N+]1([C])[C])[c]c3c([c]2)O[C]O3)=O;303.1401:[C]1[C]c2[c]c3c(c(c2[C]([C]C([C]=[C])=O)[N+]1([C])[C])O[C])O[C]O3;331.1743:[C]1[C]c2[c]c3c(c(c2[C]([C]C(C(=[C])[C][C])=O)[N+]1([C])[C])O[C])O[C]O3 550.3527000560899 CNP0371875 C34H48NO5+ 83.0097:[C4H3O2]+;98.0339:[C5H5O2]+H+;111.0418:[C6H7O2]+;112.0489:[C6H7O2]+H+;127.0368:[C6H6O3]+H+;215.0893:[C13H15NO2-2H]+;243.1213:[C15H17NO2]+;244.1306:[C15H17NO2]+H+;259.1136:[C15H19NO3-2H]+;271.1524:[C17H20NO2]+H+;287.1461:[C17H18NO3+2H]+H+;303.1401:[C17H20NO4]+H+;331.1743:[C19H23NO4+H]+H+ UHFFFAOYSA CDHUCXPFLWLMDT 134.15513096513502 83.0097_83.3;98.0339_119.6;111.0418_196.8;112.0489_181.6;127.0368_242.2;215.0893_348.1;243.1213_181.6;244.1306_84.8;259.1136_92.3;271.1524_181.6;287.1461_302.7;303.1401_317.9;331.1743_127.1 13 30 1224 1224_CNP0371875 0.5759098701155573 0.1791598001458604 InChI=1S/C31H50O8/c1-17(5-10-25(33)37-4)21-8-9-22-20-7-6-18-15-19(11-13-30(18,2)23(20)12-14-31(21,22)3)38-29-28(36)27(35)26(34)24(16-32)39-29/h6,17,19-24,26-29,32,34-36H,5,7-16H2,1-4H3 1268.0;896.0;1156.0;1244.0;1408.0;1144.0;1508.0;1308.0;1244.0;1244.0;696.0;1144.0 2 83.0097:[C]([C])[C]([C][O])[O];98.0339:[C]([C][C])C(=O)O[C];111.0418:[C]([C][C][C])C(=O)O[C];112.0489:[C]([C][C][C])C(=O)O[C];139.0729:[C][C][C][C][C][C]C(=O)O[C];140.0808:[C][C][C][C][C][C]C(=O)O[C];215.0893:[C][C][C]([C])O[C]1[C]([C]([C]([C]([C])O1)[O])[O])[O];243.1213:[C]1[C][C]([C][C][C]1[C])O[C]2[C]([C]([C]([C]O2)[O])[O])[O];244.1306:[C]1[C][C]([C][C][C]1[C])O[C]2[C]([C]([C]([C]O2)[O])[O])[O];259.1136:[C]1[C][C]([C][C][C]1)O[C]2[C]([C]([C]([C]([C][O])O2)[O])[O])[O];271.1524:[C][C]=C1[C][C]([C][C][C]1[C])O[C]2[C]([C]([C]([C]O2)[O])[O])[O];287.1461:[C]1[C][C]([C]C(=[C])[C]1[C])O[C]2[C]([C]([C]([C]([C][O])O2)[O])[O])[O] 550.3505685599999 CNP0323365 C31H50O8 83.0097:[C4H5O2-2H]+;98.0339:[C5H8O2-2H]+;111.0418:[C6H9O2-2H]+;112.0489:[C6H9O2-H]+;139.0729:[C8H13O2-2H]+;140.0808:[C8H13O2-H]+;215.0893:[C10H16O5-H]+;243.1213:[C12H17O5+H]+H+;244.1306:[C12H17O5+2H]+H+;259.1136:[C12H18O6]+H+;271.1524:[C14H20O5+2H]+H+;287.1461:[C14H22O6]+H+ UHFFFAOYSA WAQCRPPEESZBBB 97.13973456177187 83.0097_83.3;98.0339_119.6;111.0418_196.8;112.0489_181.6;139.0729_86.3;140.0808_92.3;215.0893_348.1;243.1213_181.6;244.1306_84.8;259.1136_92.3;271.1524_181.6;287.1461_302.7 12 30 1224 1224_CNP0323365 0.4902712956818763 1.0 InChI=1S/C35H50N2O6/c1-21(2)30-12-9-24-7-6-8-27(16-28(30)15-24)33(43-23(4)39)19-29(42-22(3)38)11-10-25-17-34(41-5)32(40)20-31(25)26-13-14-37-35(36)18-26/h13-14,17-18,20-21,24,27-30,33,40H,6-12,15-16,19H2,1-5H3,(H2,36,37)/p+1 1244.0;1572.0;1144.0;1772.0;1772.0;796.0;1672.0;708.0;696.0;708.0;808.0;808.0;708.0;348.0;448.0;708.0;796.0;808.0;348.0;1572.0;1256.0;1349.0;1144.0;796.0 2 111.0415:[C]([C])[C][C]OC([C])=O;133.086:[c]1[c]c([c]c(=[N+])n1)-[c][c][C];140.0804:[C]([C])[C]([C])[C]([C])OC([C])=O;142.0598:[c]1[c]c([c]c(=[N+])n1)-c([c])[c][c];156.076:[c]1[c]c([c]c(=[N+])n1)-c([c])c([C])[c];171.0638:C([C])(=O)O[C]([C])[C][C]OC([C])=O;184.1062:[C]([C][c][c][c]O[C])[C]([C])OC([C])=O;185.0802:[c]1[c]c([c]c(=[N+])n1)-c2[c]c([c][c][c]2)[O];186.085:[C]([C])[C]([C][C]OC([C])=O)OC([C])=O;199.0944:[c]1[c]c([c]c(=[N+])n1)-c2[c]c([c][c]c2[C])[O];200.1013:[c]1[c]c([c]c(=[N+])n1)-c2[c]c([c][c]c2[C])[O];214.1185:[c]1[c]c([c]c(=[N+])n1)-c2[c][c]c([c]c2[C])O[C];227.1265:[C][C]c1[c]c([c][c]c1-c2[c][c]nc([c]2)=[N+])O[C];230.1123:[c]1[c]c([c]c(=[N+])n1)-c2[c]c(c([c]c2[C])O[C])[O];243.1203:[C][C]c1[c]c(c([c]c1-c2[c][c]nc([c]2)=[N+])[O])O[C];271.1521:[C]([C]c1[c]c(c([c]c1-c2[c][c]nc([c]2)=[N+])[O])O[C])[C][C];303.1411:[C]([C]c1[c]c(c([c]c1-c2[c][c]nc([c]2)=[N+])[O])O[C])[C]O[C]=O;321.2429:[C]1[C][C][C]([C][C]2[C][C]1[C][C][C]2[C]([C])[C])[C]([C][C]([C])[O])OC([C])=O;331.1739:[C]([C]c1[c]c(c([c]c1-c2[c][c]nc([c]2)=[N+])[O])O[C])[C]([C])OC([C])=O;347.1677:[C]([C][c]c([c][c][O])-c1[c][c]nc([c]1)=[N+])[C]([C][C]OC([C])=O)OC([C])=O;375.1994:[C]([C]c1[c]c(c([c]c1-c2[c][c]nc([c]2)=[N+])[O])O[C])[C]([C][C]([C])OC([C])=O)[O];469.2426:[C]1[C][C][C]([C][C][C][C]1)[C]([C][C]([C][C]c2[c]c(c([c]c2-c([c][c])[c])[O])O[C])OC([C])=O)OC([C])=O;509.2714:[C]1[C][C][C]([C][C][C][C]1[C])[C]([C][C]([C][C]c2[c]c(c([c]c2-c3[c][c]nc([c]3)=[N+])[O])O[C])O[C]=O)OC([C])=O;510.2777:[C]1[C][C][C]([C][C][C][C]1)[C]([C][C]([C][C]c2[c]c(c([c]c2-c3[c][c]nc([c]3)=[N+])[O])O[C])OC([C])=O)OC([C])=O 595.3741637720899 CNP0101653 C35H51N2O6+ 111.0415:[C6H9O2-2H]+;133.086:[C8H8N2]+H+;140.0804:[C8H13O2-H]+;142.0598:[C9H8N2-2H]+;156.076:[C10H10N2-2H]+;171.0638:[C8H12O4-H]+;184.1062:[C10H14O3+H]+H+;185.0802:[C11H8N2O]+H+;186.085:[C9H14O4]+;199.0944:[C12H10N2O]+H+;200.1013:[C12H10N2O+H]+H+;214.1185:[C13H12N2O+H]+H+;227.1265:[C14H14N2O]+H+;230.1123:[C13H14N2O2]+;243.1203:[C14H16N2O2-H]+;271.1521:[C16H19N2O2]+;303.1411:[C16H17N2O4+H]+H+;321.2429:[C20H34O3-H]+;331.1739:[C18H22N2O4]+H+;347.1677:[C18H22N2O5]+H+;375.1994:[C20H24N2O5+2H]+H+;469.2426:[C28H36O6]+H+;509.2714:[C29H38N2O6-H]+;510.2777:[C29H39N2O6-H]+ UHFFFAOYSA TZTMBPHEOFBDPY 534.1896937528445 111.0415_240.4;133.086_140.5;140.0804_193.6;142.0598_530.7;156.076_437.1;171.0638_343.4;184.1062_343.4;185.0802_131.1;186.085_405.8;199.0944_374.6;200.1013_561.9;214.1185_343.4;227.1265_181.1;230.1123_499.5;243.1203_749.3;271.1521_159.2;303.1411_190.4;321.2429_137.4;331.1739_405.8;347.1677_168.6;375.1994_218.5;469.2426_259.1;509.2714_999.0;510.2777_227.9 24 27 1230 1230_CNP0101653 1.0 0.6023067684295015 InChI=1S/C33H49N5O5/c1-21-14-22-6-5-10-37-30(35-3)38-12-9-23(17-36-11-13-39)33(19-38)26(22)16-27-28(29(40)41)31(42,18-32(21,27)33)20-43-25-8-4-7-24(15-25)34-2/h9,12,21-26,34,36,39,42H,4,7-8,10-11,13-20H2,1-3H3,(H,35,37)(H,40,41) 1449.0;1001.0;1656.0;1592.0;1656.0;1656.0;1365.0;1465.0;1265.0;1060.0;665.0;796.0;696.0 2 133.086:C(#C[C][N][C]=N[C])[C]([C])[C];140.0804:[C]1[C][C][C]([C][C]1)O[C][C][O];171.0638:[C]([C])[C]([C])O[C][C]([C]C(=O)[O])[O];174.1564:[C]([C])([C][C]([C])O[C][C]([C])[O])[N][C];185.0802:[C]([C])[C]([C])O[C]C([C])([C]C(=O)[O])[O];186.085:[C]([C])[C]([C])O[C]C([C])([C]C(=O)[O])[O];199.0944:[C]1[C][C][C]([C][C]1)O[C][C]([C]C(=O)[O])[O];200.1013:[C]1[C][C][C]([C][C]1)O[C][C]([C]C(=O)[O])[O];214.1185:[C]1[C][C][C]([C][C]1[N])O[C][C]([C]C(=O)[O])[O];227.1265:[C]1[C][C][C]([C][C]1[N][C])O[C][C]([C]C(=O)[O])[O];469.2426:C1#C[C][N]C(=[N])N2[C]=[C][C]([C][N][C][C][O])C3([C]2)[C]4[C]C5=C(C(=O)[O])C([C]C53[C]([C])[C][C]14)([C][O])[O];509.2714:C1#C[C][N]C(=N[C])N2[C]=[C][C]([C][N][C][C][O])C3([C]2)[C]4[C]C5=C(C(=O)[O])C([C]C53[C]([C])[C][C]14)([C]O[C][C])[O];510.2777:C1#C[C][N]C(=N[C])N2[C]=[C][C]([C][N][C][C][O])C3([C]2)[C]4[C]C5=C(C(=O)[O])C([C]C53[C]([C])[C][C]14)([C]O[C][C])[O] 595.3733696679999 CNP0386366 C33H49N5O5 133.086:[C8H10N2-H]+;140.0804:[C8H12O2]+;171.0638:[C8H11O4]+;174.1564:[C9H17NO2+2H]+H+;185.0802:[C9H13O4]+;186.085:[C9H13O4]+H+;199.0944:[C10H13O4+H]+H+;200.1013:[C10H13O4+2H]+H+;214.1185:[C10H15NO4]+H+;227.1265:[C11H18NO4-H]+;469.2426:[C25H32N4O5]+H+;509.2714:[C28H38N4O5-H]+;510.2777:[C28H38N4O5]+ UHFFFAOYSA VFGBFXXYUWOYEM 321.7460681726208 133.086_140.5;140.0804_193.6;171.0638_343.4;174.1564_128.0;185.0802_131.1;186.085_405.8;199.0944_374.6;200.1013_561.9;214.1185_343.4;227.1265_181.1;469.2426_259.1;509.2714_999.0;510.2777_227.9 13 27 1230 1230_CNP0386366 0.7708313381659754 0.5318270627148427 InChI=1S/C31H53N3O8/c1-21(36)8-10-24(7-6-16-35)27(41-22(2)37)18-29(42-30(39)25(33-4)20-32-3)31(12-14-34-15-13-31)19-23-9-11-26(38)28(17-23)40-5/h9,11,17,21,24-25,27,29,32-36,38H,6-8,10,12-16,18-20H2,1-5H3 908.0;460.0;896.0;853.0;896.0;808.0;896.0;1001.0;1001.0;908.0;896.0;896.0 2 111.0415:[c]1[c][c][c]c(c1[O])[O];133.086:[C]([C][N][C])(C(=O)[O])[N][C];142.0598:[C]([C][C][O])[C][C]OC([C])=O;156.076:[C]([C][C][O])[C]([C])[C]OC([C])=O;174.1564:[C]([C][C][O])[C]([C][C][C]([C])[O])[C][C];184.1062:[C]([C][C]([C])[O])[C]([C])[C]([C])OC([C])=O;186.085:[c]1[c]c([c][c]c1[O])[C][C]2[C][C][N][C][C]2;200.1013:[C]([C][C][O])[C]([C][C][C][O])[C]OC([C])=O;214.1185:[C]([C][C][O])[C]([C][C][C][O])[C]([C])OC([C])=O;331.1739:[c]1[c]c([c]c(c1[O])O[C])[C]C2([C][C][N][C][C]2)[C]OC([C]([C])[N][C])=O;509.2714:[C]([C][C][O])[C]([C][C][C]([C])[O])[C]([C][C]([C][C]c1[c][c]c(c([c]1)O[C])[O])OC([C]([C][N])[N][C])=O)OC([C])=O;510.2777:[C]([C][C][O])[C]([C][C][C]([C])[O])[C]([C][C]([C][C]c1[c][c]c(c([c]1)O[C])[O])OC([C]([C][N])[N][C])=O)OC([C])=O 595.3832656559999 CNP0115374 C31H53N3O8 111.0415:[C6H4O2+2H]+H+;133.086:[C5H11N2O2+H]+H+;142.0598:[C7H12O3-2H]+;156.076:[C8H14O3-2H]+;174.1564:[C10H20O2+H]+H+;184.1062:[C10H18O3-2H]+;186.085:[C12H14NO-2H]+;200.1013:[C10H18O4-2H]+;214.1185:[C11H20O4-2H]+;331.1739:[C18H25N2O4-2H]+;509.2714:[C26H41N2O8]+;510.2777:[C26H41N2O8]+H+ UHFFFAOYSA SDVONDFVVLBRLH 284.0965357611166 111.0415_240.4;133.086_140.5;142.0598_530.7;156.076_437.1;174.1564_128.0;184.1062_343.4;186.085_405.8;200.1013_561.9;214.1185_343.4;331.1739_405.8;509.2714_999.0;510.2777_227.9 12 27 1230 1230_CNP0115374 0.8062933094447594 1.0 InChI=1S/C40H53N3O4/c1-27-15-28(2)17-30(16-27)18-34-20-31(26-43-39(34)41)19-33-21-37(46)38(47-5)22-32(33)10-11-36(45)23-35(44)9-8-14-40(12-6-7-13-40)24-29(3)25-42-4/h10-11,15-17,20-22,26,29,42,46H,6-9,12-14,18-19,23-25H2,1-5H3,(H2,41,43) 448.0;696.0;1772.0;1630.0;1530.0;1529.0;1529.0;1572.0;2548.0;2448.0;2448.0;2548.0;1573.0;696.0;796.0;896.0;896.0;1672.0;653.0;448.0;348.0;348.0 2 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639.3982470239999 CNP0324544 C34H57NO10 111.0422:[C6H8O2-H]+;141.0522:[C7H9O3]+;142.0601:[C7H9O3]+H+;155.067:[C8H12O3-H]+;157.0808:[C8H12O3]+H+;170.0907:[C9H14O3]+;171.0635:[C8H12O4-H]+;183.1002:[C10H16O3-H]+;184.1068:[C10H16O3]+;185.0775:[C9H14O4-H]+;199.0936:[C10H15O4]+;200.1017:[C10H15O4]+H+;214.1148:[C11H18O4]+;227.2016:[C14H24O2+2H]+H+;243.1237:[C12H19O5]+;244.128:[C12H19O5]+H+;257.1374:[C13H21O5]+;271.151:[C14H22O5]+H+;287.1493:[C14H22O6]+H+;331.1716:[C15H24NO7]+H+;375.1969:[C18H28O8+2H]+H+;553.3029:[C29H45O10]+;554.3005:[C29H45O10]+H+ UHFFFAOYSA PATRMFJXIHXWJG 459.7237450968929 111.0422_306.4;141.0522_359.6;142.0601_632.7;155.067_512.8;157.0808_273.1;170.0907_386.3;171.0635_526.1;183.1002_432.9;184.1068_273.1;185.0775_346.3;199.0936_732.6;200.1017_492.8;214.1148_313.0;227.2016_386.3;243.1237_359.6;244.128_273.1;257.1374_286.4;271.151_359.6;287.1493_432.9;331.1716_279.7;375.1969_506.2;553.3029_999.0;554.3005_412.9 23 27 1237 1237_CNP0324544 0.8918873105641153 0.7575558062916105 InChI=1S/C33H57N3O9/c1-16(2)13-22-31(40)43-26(20(9)10)29(38)35-24(15-18(5)6)33(42)45-27(21(11)12)30(39)36-23(14-17(3)4)32(41)44-25(19(7)8)28(37)34-22/h16-27H,13-15H2,1-12H3,(H,34,37)(H,35,38)(H,36,39) 1201.0;1156.0;753.0;1058.0;708.0;958.0;1168.0;1366.0;1266.0;1056.0;1056.0;1156.0;1068.0;1056.0;1056.0;1156.0;653.0;1013.0;1113.0;696.0;696.0 2 111.0422:[C]([C])([C])[C]OC([C])=O;141.0522:[C]([C])[C][C](C(=O)[O])N=[C][O];142.0601:[C]([C])([C])[C](C(=[N])[O])O[C]=O;155.067:[C]([C])([C])[C](C(=[N])[O])OC([C])=O;157.0808:[C]([C])([C])[C][C](C(=O)[O])N=[C][O];170.0907:[C]([C])([C])[C](C(=[N])[O])OC([C][C])=O;171.0635:[C]([C])([C])[C](C(=N[C]C(=O)[O])[O])[O];183.1002:[C]([C])[C][C]C(=O)O[C]([C]([C])[C])[C][O];184.1068:[C]([C])[C][C]C(=O)O[C]([C]([C])[C])[C][O];185.0775:[C]([C])([C])[C](C(=N[C][C]=O)[O])O[C]=O;199.0936:[C]([C])([C])[C](C(=N[C]([C])[C]=O)[O])O[C]=O;200.1017:[C]([C])([C])[C](C(=N[C]([C])[C]=O)[O])O[C]=O;214.1148:[C]([C])[C][C](C(=O)[O])N=C([C]([C]([C])[C])[O])[O];215.0885:[C]([C])([C])[C](C(=N[C]([C])C(=O)[O])[O])O[C]=O;243.1237:[C]([C])[C][C](C(=O)[O])N=C([C]([C]([C])[C])O[C]=O)[O];244.128:[C]([C])[C][C](C(=O)[O])N=C([C]([C]([C])[C])O[C]=O)[O];257.1374:[C]([C])([C])[C][C](C(=O)O[C]([C]([C])[C])C(=[N])[O])N=[C][O];271.151:[C]([C])([C])[C][C](C(=O)[O])N=C([C]([C]([C])[C])OC([C])=O)[O];287.1493:[C]([C])([C])[C](C(=N[C]([C])C(=O)O[C]([C]([C])[C])C(=[N])[O])[O])[O];553.3029:[C]([C])([C])[C][C]1C(=O)O[C]([C]([C])[C])C(=N[C]([C])C(=O)O[C]([C]([C])[C])C(=N[C]([C])C(=O)O[C]([C]([C])[C])C(=N1)[O])[O])[O];554.3005:[C]([C])([C])[C][C]1C(=O)O[C]([C]([C])[C])C(=N[C]([C])C(=O)O[C]([C]([C])[C])C(=N[C]([C])C(=O)O[C]([C]([C])[C])C(=N1)[O])[O])[O] 639.4094804040001 CNP0138569 C33H57N3O9 111.0422:[C6H9O2-2H]+;141.0522:[C6H8NO3-H]+;142.0601:[C6H9NO3-H]+;155.067:[C7H10NO3-H]+;157.0808:[C7H11NO3]+;170.0907:[C8H12NO3]+;171.0635:[C7H10NO4-H]+;183.1002:[C10H16O3-H]+;184.1068:[C10H16O3]+;185.0775:[C8H10NO4]+H+;199.0936:[C9H12NO4]+H+;200.1017:[C9H12NO4+H]+H+;214.1148:[C10H16NO4]+;215.0885:[C9H12NO5]+H+;243.1237:[C11H16NO5]+H+;244.128:[C11H16NO5+H]+H+;257.1374:[C12H20N2O4]+H+;271.151:[C13H20NO5]+H+;287.1493:[C13H21N2O5+H]+H+;553.3029:[C27H43N3O9]+;554.3005:[C27H43N3O9]+H+ UHFFFAOYSA WBSKRKWHUWMBFP 434.94614444874895 111.0422_306.4;141.0522_359.6;142.0601_632.7;155.067_512.8;157.0808_273.1;170.0907_386.3;171.0635_526.1;183.1002_432.9;184.1068_273.1;185.0775_346.3;199.0936_732.6;200.1017_492.8;214.1148_313.0;215.0885_572.8;243.1237_359.6;244.128_273.1;257.1374_286.4;271.151_359.6;287.1493_432.9;553.3029_999.0;554.3005_412.9 21 27 1237 1237_CNP0138569 0.8581154457724086 0.7021056741898883 InChI=1S/C33H57N3O9/c1-16(2)22-31(40)43-26(20(9)10)29(38)35(14)24(18(5)6)33(42)45-27(21(11)12)30(39)36(15)23(17(3)4)32(41)44-25(19(7)8)28(37)34(22)13/h16-27H,1-15H3 1201.0;958.0;958.0;653.0;958.0;710.0;610.0;1168.0;1001.0;1101.0;1025.0;1056.0;1013.0;1113.0;708.0;1013.0;696.0;696.0 2 111.0422:[C]([C])([C])[C]OC([C])=O;141.0522:[C]([C])([C])[C]([C]=O)OC([C])=O;142.0601:[C]([C])([C])[C]([C]=O)OC([C])=O;157.0808:[C]([C])([C])[C](C([N][C])=O)O[C]=O;170.0907:[C]([C])[C]C(=O)O[C]([C]([C])[C])[C]=O;183.1002:[C]([C])([C])[C]C(=O)O[C]([C]([C])[C])[C]=O;184.1068:[C]([C])([C])[C]C(=O)O[C]([C]([C])[C])[C]=O;185.0775:[C]([C])([C])[C](C(N([C])[C]C(=O)[O])=O)[O];199.0936:[C]([C])([C])[C]([C]=O)OC([C]N([C])[C]=O)=O;200.1017:[C]([C])([C])[C]([C]=O)OC([C]N([C])[C]=O)=O;214.1148:[C]([C])([C])[C](C(=O)[O])[N]C([C]([C]([C])[C])[O])=O;215.0885:[C]([C])([C])[C](C(N([C])[C]C(=O)[O])=O)O[C]=O;243.1237:[C]([C])([C])[C](C(=O)[O])[N]C([C]([C]([C])[C])O[C]=O)=O;244.128:[C]([C])([C])[C](C(=O)[O])[N]C([C]([C]([C])[C])O[C]=O)=O;257.1374:[C]([C])([C])[C](C(=O)[O])N([C])C([C]([C]([C])[C])O[C]=O)=O;271.151:[C]([C])([C])[C](C(=O)[O])N([C])C([C]([C]([C])[C])OC([C])=O)=O;553.3029:[C]([C])([C])[C]1C(=O)O[C]([C]([C])[C])C(N([C])[C]C(=O)O[C]([C]([C])[C])C(N([C])[C]C(=O)O[C]([C]([C])[C])C(N1[C])=O)=O)=O;554.3005:[C]([C])([C])[C]1C(=O)O[C]([C]([C])[C])C(N([C])[C]C(=O)O[C]([C]([C])[C])C(N([C])[C]C(=O)O[C]([C]([C])[C])C(N1[C])=O)=O)=O 639.409480404 CNP0381924 C33H57N3O9 111.0422:[C6H9O2-2H]+;141.0522:[C7H9O3]+;142.0601:[C7H9O3]+H+;157.0808:[C7H11NO3]+;170.0907:[C9H13O3]+H+;183.1002:[C10H16O3-H]+;184.1068:[C10H16O3]+;185.0775:[C8H12NO4-H]+;199.0936:[C9H12NO4]+H+;200.1017:[C9H12NO4+H]+H+;214.1148:[C10H16NO4]+;215.0885:[C9H12NO5]+H+;243.1237:[C11H16NO5]+H+;244.128:[C11H16NO5+H]+H+;257.1374:[C12H19NO5]+;271.151:[C13H20NO5]+H+;553.3029:[C27H43N3O9]+;554.3005:[C27H43N3O9]+H+ UHFFFAOYSA MIZMDSVSLSIMSC 403.1097820758177 111.0422_306.4;141.0522_359.6;142.0601_632.7;157.0808_273.1;170.0907_386.3;183.1002_432.9;184.1068_273.1;185.0775_346.3;199.0936_732.6;200.1017_492.8;214.1148_313.0;215.0885_572.8;243.1237_359.6;244.128_273.1;257.1374_286.4;271.151_359.6;553.3029_999.0;554.3005_412.9 18 27 1237 1237_CNP0381924 0.8429696352521165 0.538270605801224 InChI=1S/C40H53N3O4/c1-4-5-6-13-30(44)20-17-28-25-36(47-31-14-9-10-15-31)39(45)37-32(28)22-18-27-12-8-7-11-26(2)16-21-33(37)34-24-29(19-23-35(34)46-3)38(27)43-40(41)42/h6,13,19,23,25-27,29,31,33-35,38,45H,4-5,9-12,14-17,20-21,24H2,1-3H3,(H4,41,42,43) 796.0;1392.0;1920.0;1244.0;1392.0;653.0;653.0 2 107.0845:C(#C[C][C]([C])[C][C])[C];111.0422:[C]([C])([C])Oc([c])[c][O];243.1237:C(#[C])[C][C](C#[C])[C]([C]([C]=[C][C]O[C])[C])[N]C(=[N])[N];331.1716:C1#C[C][C]([C])[C][C][C]c2c(C#C[C][C]1)[c][c]c(c2[O])O[C]3[C][C][C][C]3;375.1969:[C]([C])[C][C]=[C]C([C][C]c1[c]c(c([c]c1C#C[C][C]C#[C])[O])O[C]([C][C])[C][C])=O;553.3029:C1#C[C][C]([C])[C][C][C]2[C]3[C][C]([C]=[C][C]3O[C])[C]([C]([C]1)C#Cc4c([C][C]C([C]=[C])=O)[c]c(c(c42)[O])O[C]5[C][C][C][C]5)[N];554.3005:C1#C[C][C]([C])[C][C][C]2[C]3[C][C]([C]=[C][C]3O[C])[C]([C]([C]1)C#Cc4c([C][C][C]=O)[c]c(c(c42)[O])O[C]5[C][C][C][C]5)[N][C]=[N] 639.4036071759998 CNP0245188 C40H53N3O4 107.0845:[C8H12-H]+;111.0422:[C6H7O2]+;243.1237:[C14H17N3O]+;331.1716:[C23H25O2-2H]+;375.1969:[C25H27O3]+;553.3029:[C36H43NO4]+;554.3005:[C35H41N2O4]+H+ UHFFFAOYSA AOLIYLOLOOLJBI 309.04485546667973 107.0845_326.3;111.0422_306.4;243.1237_359.6;331.1716_279.7;375.1969_506.2;553.3029_999.0;554.3005_412.9 7 27 1237 1237_CNP0245188 0.8011239677381751 0.5355456850542386 InChI=1S/C40H53N3O4/c1-4-5-6-10-27(44)18-17-26-23-35(47-28-11-7-8-12-28)39(45)38-29(26)13-9-14-33(43-40(41)42)30-19-20-34(46-3)36-32(30)22-25-16-15-24(2)21-31(25)37(36)38/h6,10,19-20,22-24,28,30-34,36-37,45H,4-5,7-8,11-12,14-18,21H2,1-3H3,(H4,41,42,43) 796.0;1920.0;1392.0;1244.0;1529.0;653.0;653.0 2 107.0845:[C]1[C][C]([C])[C][C]C1=[C];111.0422:[C]([C])([C])Oc([c])[c][O];243.1237:[C]#C[C][C]([C]1[C]=[C][C]([C][C]1[C]=[C])O[C])[N]C(=[N])[N];287.1493:[C]1[C][C][C]([C]1)Oc2[c][c]c(C#C[C][C][N]C(=[N])[N])[c]c2[O];375.1969:C1#C[C][C]([C]2[C]=[C][C]([C]3[C]2[C]=C4[C][C][C]([C])[C][C]4[C]3c([c]1)[c][O])O[C])[N][C]=[N];553.3029:[C]1[C][C][C]([C]1)Oc2[c]c([C][C]C([C]=[C])=O)c3C#C[C][C]([C]4[C]=[C][C]([C]5[C]4[C]=C6[C][C][C]([C])[C][C]6[C]5c3c2[O])O[C])[N];554.3005:[C]1[C][C][C]([C]1)Oc2[c]c([C][C][C]=O)c3C#C[C][C]([C]4[C]=[C][C]([C]5[C]4[C]=C6[C][C][C]([C])[C][C]6[C]5c3c2[O])O[C])[N][C]=[N] 639.403607176 CNP0089725 C40H53N3O4 107.0845:[C8H12-H]+;111.0422:[C6H7O2]+;243.1237:[C14H17N3O]+;287.1493:[C16H18N3O2+2H]+H+;375.1969:[C24H27N2O2]+;553.3029:[C36H43NO4]+;554.3005:[C35H41N2O4]+H+ UHFFFAOYSA NPQPJBJZOUGHQH 307.4803584844291 107.0845_326.3;111.0422_306.4;243.1237_359.6;287.1493_432.9;375.1969_506.2;553.3029_999.0;554.3005_412.9 7 27 1237 1237_CNP0089725 0.7966689575924026 0.3534403814226617 InChI=1S/C37H54N2O7/c1-32(19-40,12-8-20-11-15-39-27(38)16-20)36(5,44)31-30(46-31)35(4,43)26-17-21-6-7-23-28-24(10-14-34(26,3)37(21,28)45)33(2)13-9-22(41)18-25(33)29(23)42/h11,15-16,21-22,24-26,30-31,40-41,43-45H,6-10,12-14,17-19H2,1-5H3,(H2,38,39)/p+1 958.0;1244.0;1244.0;896.0;1244.0;796.0;896.0;1408.0;1308.0;1244.0;896.0;896.0;1244.0 2 107.0845:[C][C]c([c][c])[c]c=[N+];111.0422:[C]([C])C([C])([C]1[C]O1)[O];141.0522:[C]1([C](C([C])([C])[O])O1)[C]([C])[O];142.0601:[C]1([C]O1)C([C])([C]([C])[C][O])[O];155.067:[C]([C])C([C])([C]1[C]([C]([C])[O])O1)[O];157.0808:[C]1([C]O1)C([C])(C([C])([C])[C][O])[O];170.0907:[C]([C])C([C])([C][O])C([C])([C]1[C]O1)[O];183.1002:[C]([C][c])C([C])([C][O])C([C])([C]1[C]O1)[O];184.1068:[C]([C][c])C([C])([C][O])C([C])([C]1[C]O1)[O];199.0936:[C]1([C](C([C])([C])[O])O1)C([C])([C]([C])[C][O])[O];200.1017:[C]1([C]([C]([C])[O])O1)C([C])(C([C])([C])[C][O])[O];214.1148:[C]([C])C([C])([C][O])C([C])([C]1[C]([C]([C])[O])O1)[O];553.3029:[C]1[C][C]2[C][C](C3([C])[C][C][C]4C(=C1C([C]5[C][C]([C][C]C45[C])[O])=O)C23[O])C([C])([C]6[C](C([C])([C]([C][C][c][c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nChI=1S/C37H57N5O7/c1-9-25(6)32-37(48)40(7)29(20-23(2)3)33(44)38-18-17-31(43)49-30(21-24(4)5)36(47)42-19-13-16-28(42)34(45)39-27(35(46)41(32)8)22-26-14-11-10-12-15-26/h10-12,14-15,23-25,27-30,32H,9,13,16-22H2,1-8H3,(H,38,44)(H,39,45) 958.0;1256.0;1001.0;1977.0 2 230.1095:[c]1[c][c][c]c([c]1)[C][C]C(N([C])[C]([C][C])[C]=O)=O;259.1718:[C]([C])[C]([C])[C]N([C])C([C]([C]c1[c][c][c][c][c]1)N=[C])=O;315.1796:[c]1[c][c][c]c([c]1)[C][C](C(N([C])[C][C][C])=O)N=C([C]2[C][C][C][N]2)[O];321.241:[C]([C])[C]([C])[C](C(N([C])[C][C][C]([C])[C])=O)N([C])C([C][C][c][c][c])=O 683.425799164 CNP0119087 C37H57N5O7 230.1095:[C14H16NO2]+;259.1718:[C16H20N2O+2H]+H+;315.1796:[C18H24N3O2]+H+;321.241:[C19H31N2O2+H]+H+ UHFFFAOYSA MDOMEJMFUHIERW 108.44850081839851 230.1095_914.0;259.1718_999.0;315.1796_935.2;321.241_914.0 4 4 1242 1242_CNP0119087 1.0 0.8588326851257041 InChI=1S/C37H57N5O7/c1-22(44)36(21-41-35(38)40-4)10-7-25-13-24-5-6-34(39-3)37(18-24)19-29(9-12-42-37)49-33-16-26(27(20-43)15-31(33)47)14-30(25)32(48-23(2)45)17-28(46)8-11-36/h15-16,22,24-25,28-30,32,34,39,42-44,46-47H,5-6,8-9,11-14,17-21H2,1-4H3,(H3,38,40,41) 1201.0;1001.0;1392.0 2 259.1718:[C]([C][C]([C][C]OC([C])=O)[O])[C]([C][N][C]=[N])[C]([C])[O];315.1796:[C]1[C][C]([C])[C]C2([C][C]([C][C][N]2)Oc3[c]c([C])c([c]c3[O])[C][O])[C]1;321.241:[C][C][C]([C][C]C#CC([C][C][C]([C])[O])([C][N]C(=[N])[N][C])[C]([C])[O])[C] 683.425799164 CNP0098210 C37H57N5O7 259.1718:[C12H20N2O4+2H]+H+;315.1796:[C19H25NO3]+;321.241:[C18H31N3O2]+ UHFFFAOYSA VXERLHXWXVJSJH 93.13911715572232 259.1718_999.0;315.1796_935.2;321.241_914.0 3 4 1242 1242_CNP0098210 0.9476858839801453 0.7610078790131923 InChI=1S/C35H61N3O10/c1-16-22(11)27-30(40)37(14)25(20(7)8)34(44)48-28(35(12,45)17-2)31(41)38(15)24(19(5)6)32(42)46-26(21(9)10)29(39)36(13)23(18(3)4)33(43)47-27/h18-28,45H,16-17H2,1-15H3 1068.0;1015.0;1013.0 2 230.1095:[C]([C])([C])[C](C(=O)[O])N([C])C([C]([C]([C])[O])[O])=O;259.1718:[C]([C])C([C])([C](C([N][C])=O)OC([C]([C]([C])[C])[N])=O)[O];315.1796:[C]([C])[C]([C])[C](C(N([C])[C]C(=O)O[C]([C]=O)C([C])([C][C])[O])=O)[O] 683.435695152 CNP0207279 C35H61N3O10 230.1095:[C10H16NO5]+;259.1718:[C12H21N2O4+H]+H+;315.1796:[C15H24NO6]+H+ UHFFFAOYSA YDJJCJBDWQCCPB 82.5301635899699 230.1095_914.0;259.1718_999.0;315.1796_935.2 3 4 1242 1242_CNP0207279 0.8765315560425034 0.7610078790131923 InChI=1S/C35H61N3O10/c1-16-22(11)27-30(40)37(14)23(18(3)4)32(42)46-26(21(9)10)29(39)36(13)25(20(7)8)34(44)48-28(35(12,45)17-2)31(41)38(15)24(19(5)6)33(43)47-27/h18-28,45H,16-17H2,1-15H3 1068.0;1015.0;1013.0 2 230.1095:[C]([C])([C])[C](C(=O)[O])N([C])C([C]([C]([C])[O])[O])=O;259.1718:[C]([C])C([C])([C](C([N][C])=O)OC([C]([C]([C])[C])[N])=O)[O];315.1796:[C]([C])[C]([C])[C]([C]=O)OC([C]N([C])C([C](C([C])([C][C])[O])[O])=O)=O 683.435695152 CNP0235829 C35H61N3O10 230.1095:[C10H16NO5]+;259.1718:[C12H21N2O4+H]+H+;315.1796:[C15H24NO6]+H+ UHFFFAOYSA JHVXIXCOCMTUFM 82.5301635899699 230.1095_914.0;259.1718_999.0;315.1796_935.2 3 4 1242 1242_CNP0235829 0.8765315560425034 1.0 InChI=1S/C26H40O5/c1-8-15(2)11-16(3)12-17(4)23(29)30-21-10-9-18(5)25(7)20(21)13-22(28)26(19(6)14-27)24(25)31-26/h13,15-18,21,24,27H,6,8-12,14H2,1-5,7H3 796.0;1256.0;1144.0;696.0 2 97.0255:C(=[C])([C][O])[C]1[C]O1;205.0378:C(=[C])([C][O])C12C([C]=C([C][O])[C]([C])[C]1O2)=O;237.0791:C(=[C])([C][O])C12C([C]=C([C]O[C]=O)[C]([C])[C]1O2)=O;301.1402:[C]1[C][C]([C])C2([C])C(=[C]C(C3([C]=[C])[C]2O3)=O)[C]1OC([C]([C])[C])=O 432.28757438 CNP0191967 C26H40O5 97.0255:[C5H6O2-H]+;205.0378:[C11H11O4-2H]+;237.0791:[C12H11O5+H]+H+;301.1402:[C18H21O4]+ UHFFFAOYSA CVLZBOJHINAXHY 172.97150472820533 97.0255_999.0;205.0378_778.9;237.0791_965.1;301.1402_761.9 4 10 1257 1257_CNP0191967 1.0 0.73366254717194 InChI=1S/C24H37N3O4/c1-30-22-8-4-3-7-20(22)26-15-17-27(18-16-26)24(29)23-21(28)10-9-19(31-23)11-14-25-12-5-2-6-13-25/h3-4,7-8,19,21,23,28H,2,5-6,9-18H2,1H3/p+1 1213.0;2132.0;708.0 2 97.0255:[C]([C])[C]([C][C]=O)[O];237.0791:[C]1[C]N([C][C]N1C([C]([C][O])[O])=O)[c]c([c])O[C];301.1402:[c]1[c][c]c([c][c]1)N2[C][C]N([C][C]2)C([C]3[C]([C][C][C]([C])O3)[O])=O 432.28568311609 CNP0307640 C24H38N3O4+ 97.0255:[C5H7O2-2H]+;237.0791:[C11H15N2O4-2H]+;301.1402:[C17H21N2O3]+ UHFFFAOYSA QCWHWSYDTGSEFE 126.9027147470584 97.0255_999.0;237.0791_965.1;301.1402_761.9 3 10 1257 1257_CNP0307640 0.8657388098108602 0.5344444228363915 InChI=1S/C24H37N3O4/c1-29-19-10-6-5-9-18(19)26-11-13-27(14-12-26)22-23(28)21(20-16-30-24(22)31-20)25-15-17-7-3-2-4-8-17/h5-6,9-10,17,20-25,28H,2-4,7-8,11-16H2,1H3/p+1 1506.0;665.0 2 97.0255:[C]1[C]O[C]([C][N])O1;301.1402:[c]1[c][c]c(c([c]1)O[C])N2[C][C]N([C][C]2)[C]3[C][C][C]4[C]O[C]3O4 432.28568311609 CNP0352630 C24H38N3O4+ 97.0255:[C4H5NO2-2H]+;301.1402:[C17H20N2O3]+H+ UHFFFAOYSA XUTWDFRNWIFCNR 92.44365601160786 97.0255_999.0;301.1402_761.9 2 10 1257 1257_CNP0352630 0.7667273120898325 0.496872019589229 InChI=1S/C26H40O5/c1-15(8-10-23(2,3)31)16-6-7-22(30)26-14-19(28)17-12-18(27)20(29)13-24(17,4)21(26)9-11-25(16,26)5/h12,15-16,18,20-21,27,29,31H,6-11,13-14H2,1-5H3 1392.0;796.0 2 97.0255:[C]([C][C]C([C])=O)=O;301.1402:[C]1[C][C]C2([C])[C][C][C]3[C]4[C][C]([C]([C]=C4C([C]C32C1=O)=O)[O])[O] 432.28757438 CNP0079187 C26H40O5 97.0255:[C5H4O2]+H+;301.1402:[C18H22O4-H]+ UHFFFAOYSA TZWZKXWGWHFMLU 85.94470088569126 97.0255_999.0;301.1402_761.9 2 10 1257 1257_CNP0079187 0.773657169018564 0.4435868553177309 InChI=1S/C29H38NO2/c1-21(2)15-17-31-27-11-7-24(8-12-27)26-19-23(5)30(6)29(20-26)25-9-13-28(14-10-25)32-18-16-22(3)4/h7-14,19-22H,15-18H2,1-6H3/q+1 808.0 2 301.1402:[c]1[c]c([c][c][c]1)C=2[C]=C([C])N([C])C([C]2)=C3[C]=[C]C([C]=[C]3)=[O+][C][C] 432.28970587609 CNP0223074 C29H38NO2+ 301.1402:[C21H20NO-H]+ UHFFFAOYSA IUQQHTXXOJYBFQ 76.72788584196063 301.1402_761.9 1 10 1257 1257_CNP0223074 0.7177068037577309 0.4430717382542716 InChI=1S/C23H37N5OS/c1-26(21-5-3-2-4-6-21)17-20-18-28-9-7-19(20)15-22(28)16-25-23(30)24-8-10-27-11-13-29-14-12-27/h2-6,19-20,22H,7-18H2,1H3,(H2,24,25,30)/p+1 810.0 2 301.1402:[c]1[c][c][c]c([c]1)[N][C][C]2[C]N3[C][C][C]2[C][C]3[C][N]C(=[N+])[S] 432.27915825609 CNP0042575 C23H38N5OS+ 301.1402:[C16H23N4S-2H]+ UHFFFAOYSA PPDLDTCUZKEDHU 76.6387852683829 301.1402_761.9 1 10 1257 1257_CNP0042575 0.7180449297060937 0.4394759830230206 InChI=1S/C26H40O5/c1-7-8-11-22(16-27)12-9-10-18(3)25-20(5)23(26(30)31-25)15-17(2)13-14-24(29)19(4)21(6)28/h9-10,12-15,19-20,22-25,27,29H,7-8,11,16H2,1-6H3 796.0;1160.0 2 97.0255:[C]1([C])[C]C(=O)O[C]1;301.1402:[C]([C])=C([C])[C]1[C]([C])[C]([C]=[C][C]=[C][C]([C]([C])C([C])=O)[O])C(=O)O1 432.2875743799999 CNP0187795 C26H40O5 97.0255:[C5H6O2-H]+;301.1402:[C18H23O4-2H]+ UHFFFAOYSA ILWNCKYWOXQWIB 76.0168220753991 97.0255_999.0;301.1402_761.9 2 10 1257 1257_CNP0187795 0.7251374388286514 0.4394759830230206 InChI=1S/C26H40O5/c1-16(11-13-19(4)27)9-8-10-18(3)25-21(6)23(26(30)31-25)15-17(2)12-14-24(29)20(5)22(7)28/h8-10,12,14-16,19-21,23-25,27,29H,11,13H2,1-7H3 796.0;1160.0 2 97.0255:[C]1([C])[C]C(=O)O[C]1;301.1402:[C]([C])=C([C])[C]1[C]([C])[C]([C]=[C][C]=[C][C]([C]([C])C([C])=O)[O])C(=O)O1 432.2875743799999 CNP0217352 C26H40O5 97.0255:[C5H6O2-H]+;301.1402:[C18H23O4-2H]+ UHFFFAOYSA ADWWLOBNTPXVSY 76.0168220753991 97.0255_999.0;301.1402_761.9 2 10 1257 1257_CNP0217352 0.7251374388286514 0.4195725201503919 InChI=1S/C26H40O5/c1-16-17-8-9-19-24(4)11-7-12-25(5,22(28)29)18(24)10-13-26(19,14-17)21(16)31-20(27)15-23(2,3)30-6/h17-19,21H,1,7-15H2,2-6H3,(H,28,29) 1044.0;1244.0 2 97.0255:[C](=[C])[C]OC([C])=O;301.1402:[C]1[C][C]2[C]C3([C][C][C]([C]([C])[C]13)[C]([C])C(=O)[O])[C](C2=[C])O[C]=O 432.28757438 CNP0010422 C26H40O5 97.0255:[C5H5O2]+;301.1402:[C18H23O4-2H]+ UHFFFAOYSA WUOLYAYTKFQILQ 72.57409015301855 97.0255_999.0;301.1402_761.9 2 10 1257 1257_CNP0010422 0.7323887317259952 0.4093560202545744 InChI=1S/C26H40O5/c1-2-6-20(27)16-22(29)17-21(28)10-8-19-9-11-24(30)25(15-19)31-23-7-5-14-26(18-23)12-3-4-13-26/h9,11,15,20,22-23,27,29-30H,2-8,10,12-14,16-18H2,1H3 1584.0;1244.0 2 97.0255:[c]([c])c(c([c])[O])[O];301.1402:[C]1[C][C][C][C][C]1Oc2[c]c([C][C]C([C][C]([C])[O])=O)[c][c]c2[O] 432.2875743799999 CNP0420897 C26H40O5 97.0255:[C5H4O2]+H+;301.1402:[C18H23O4-2H]+ UHFFFAOYSA SABUYIQOSIYYBO 70.80692679298343 97.0255_999.0;301.1402_761.9 2 10 1257 1257_CNP0420897 0.7123442372215165 0.3643518420462255 InChI=1S/C26H40O5/c1-17-14-21(31-18(2)27)23-24(3,20-8-5-6-9-20)11-7-12-25(23,4)26(17,29)13-10-19-15-22(28)30-16-19/h15,17,20-21,23,29H,5-14,16H2,1-4H3 348.0;1244.0 2 97.0255:C1([C])=[C]C(=O)O[C]1;237.0791:[C]([C]C1=[C]C(=O)O[C]1)[C]([C][C][C]OC([C])=O)[O] 432.28757438 CNP0095709 C26H40O5 97.0255:[C5H5O2]+;237.0791:[C12H15O5-2H]+ UHFFFAOYSA NCUGTTUYUCWMHH 63.02248636922903 97.0255_999.0;237.0791_965.1 2 10 1257 1257_CNP0095709 0.7057304959885277 0.3252370999155972 InChI=1S/C26H40O5/c1-15(2)12-20(27)29-23-17-13-21(28)30-24(31-23)18(17)14-26(6)11-9-19-22(26)16(3)8-7-10-25(19,4)5/h15,17-19,22-24H,3,7-14H2,1-2,4-6H3 1056.0;1244.0 2 97.0255:[C]1[C]C(=O)O[C][C]1;237.0791:[C]12[C]C(=O)O[C]([C]1[C][C]([C])[C])O[C]2OC([C])=O 432.28757438 CNP0430126 C26H40O5 97.0255:[C5H5O2]+;237.0791:[C12H15O5-2H]+ UHFFFAOYSA IWNWROHMHZHLGJ 56.25675056583851 97.0255_999.0;237.0791_965.1 2 10 1257 1257_CNP0430126 0.6799063637974507 0.2333457945333208 InChI=1S/C26H40O5/c1-17-8-6-13-25(4,15-11-21-24(2,3)12-7-14-26(21,5)30)31-23(17)22(29)19-16-18(27)9-10-20(19)28/h8-10,16,21-23,27-30H,6-7,11-15H2,1-5H3 1224.0;1256.0 2 97.0255:[c]([c]c([c])[O])[c][O];205.0378:[C]([C])=[C][C]([C](c1[c]c([c][c]c1[O])[O])[O])[O] 432.28757438 CNP0428688 C26H40O5 97.0255:[C5H5O2]+;205.0378:[C11H11O4-2H]+ UHFFFAOYSA FHOPXMNVGJQPOC 40.36217320242714 97.0255_999.0;205.0378_778.9 2 10 1257 1257_CNP0428688 0.6215647315142747 0.0694696425195793 InChI=1S/C26H40O5/c1-14-20-15(28)11-17-24(4)10-7-16-23(2,3)8-6-9-26(16,13-27)18(24)12-19(29)25(17,5)21(20)22(30)31-14/h14-19,27-29H,6-13H2,1-5H3 696.0 2 97.0255:[C]1([C])[C]=[C]C(=O)O1 432.2875743799999 CNP0433160 C26H40O5 97.0255:[C5H4O2]+H+ UHFFFAOYSA QJJOGKCSJQTXOP 12.016268599542144 97.0255_999.0 1 10 1257 1257_CNP0433160 0.549371459580747 0.068371503996138 InChI=1S/C26H40O5/c1-20(10-7-11-21(2)13-9-15-23(4)19-27)12-8-14-22(3)16-17-31-26(29)24(5)18-25(28)30-6/h11-12,15-16,18,27H,7-10,13-14,17,19H2,1-6H3 720.0 2 97.0255:C([C])(=[C][C]=O)[C]=O 432.28757438 CNP0300483 C26H40O5 97.0255:[C5H4O2]+H+ UHFFFAOYSA XKNNEZCPNMTZQX 11.826321926742503 97.0255_999.0 1 10 1257 1257_CNP0300483 0.5418737013026519 0.0652217225818409 InChI=1S/C26H40O5/c1-8-9-22(28)31-26(7)13-12-20(29-18(6)27)17(5)14-21-23-16(4)10-11-19(15(2)3)24(23)25(26)30-21/h15,19-21,23-25H,4-5,8-14H2,1-3,6-7H3 796.0 2 97.0255:[C](=[C])[C]OC([C])=O 432.2875743799999 CNP0018523 C26H40O5 97.0255:[C5H6O2-H]+ UHFFFAOYSA LDKXFFLNFSVXJW 11.281499495946594 97.0255_999.0 1 10 1257 1257_CNP0018523 0.5561592259810069 0.0652217225818409 InChI=1S/C26H40O5/c1-21(20-28)7-3-2-4-8-23(19-24-12-15-25(29)16-13-24)10-5-9-22(11-6-18-27)14-17-26(30)31/h12-17,20-23,27,29H,2-11,18-19H2,1H3,(H,30,31) 796.0 2 97.0255:[C](=[C][C][C])C(=O)[O] 432.2875743799999 CNP0099835 C26H40O5 97.0255:[C5H6O2-H]+ UHFFFAOYSA JPVGRIIONABACJ 11.281499495946594 97.0255_999.0 1 10 1257 1257_CNP0099835 0.5497467922071746 0.0652217225818409 InChI=1S/C26H40O5/c1-9-17(3)23(28)30-21-15-18(4)24(5,13-12-16(2)14-22(27)29-8)19-10-11-20-26(7,31-20)25(19,21)6/h9,14,18-21H,10-13,15H2,1-8H3 796.0 2 97.0255:[C]([C])=[C]C(=O)O[C] 432.28757438 CNP0144291 C26H40O5 97.0255:[C5H6O2-H]+ UHFFFAOYSA OMCOVOZHCFGTNU 11.281499495946594 97.0255_999.0 1 10 1257 1257_CNP0144291 0.5517909880430606 0.0652217225818409 InChI=1S/C26H40O5/c1-15(29)22-16(13-27)25(5)19(11-17(22)30)24(4)10-7-18-23(2,3)8-6-9-26(18,14-28)20(24)12-21(25)31/h13,16-20,22,28,30H,6-12,14H2,1-5H3 796.0 2 97.0255:C([C])([C][C][C]=O)=O 432.28757438 CNP0427442 C26H40O5 97.0255:[C5H6O2-H]+ UHFFFAOYSA BFZJFQZQXBYNNT 11.281499495946594 97.0255_999.0 1 10 1257 1257_CNP0427442 0.6236575398308541 0.06476465659986 InChI=1S/C26H40O5/c1-17-16-21(28)30-26(17,29-7)15-14-23(4)11-8-19-24(5)12-10-20(27)22(2,3)18(24)9-13-25(19,6)31-23/h14-16,18-20,27H,8-13H2,1-7H3 808.0 2 97.0255:C1([C])=[C]C(=O)O[C]1 432.28757438 CNP0134986 C26H40O5 97.0255:[C5H3O2+H]+H+ UHFFFAOYSA KOQSFTNOGWIFJZ 11.202440105283284 97.0255_999.0 1 10 1257 1257_CNP0134986 0.5506192526619437 0.06476465659986 InChI=1S/C26H40O5/c1-25(20-26(2)23(30-31-25)19-24(28)29-26)18-12-10-8-6-4-3-5-7-9-11-13-21-14-16-22(27)17-15-21/h14-17,23,27H,3-13,18-20H2,1-2H3 808.0 2 97.0255:[C]1[C]C(=O)O[C]1[C] 432.28757438 CNP0166670 C26H40O5 97.0255:[C5H6O2-H]+ UHFFFAOYSA QRPPIDRCLPPPDS 11.202440105283284 97.0255_999.0 1 10 1257 1257_CNP0166670 0.5418193095066286 0.0613085518446851 InChI=1S/C26H40O5/c1-16(27)30-15-26(5,29)23-9-8-21-20-7-6-18-14-19(31-17(2)28)10-12-24(18,3)22(20)11-13-25(21,23)4/h6,19-23,29H,7-15H2,1-5H3 908.0 2 97.0255:C([C])(=O)O[C][C][C] 432.28757438 CNP0346101 C26H40O5 97.0255:[C5H7O2-2H]+ UHFFFAOYSA MBYFFXYPNVJEFW 10.604632465282378 97.0255_999.0 1 10 1257 1257_CNP0346101 0.5587956085393291 0.0574158994031535 InChI=1S/C26H40O5/c1-6-15(2)23(29)31-22-14-21-20(8-7-17-13-18(28)9-11-24(17,21)4)26(30)12-10-19(16(3)27)25(22,26)5/h6-7,16,18-22,27-28,30H,8-14H2,1-5H3 1044.0 2 97.0255:C([C])(=[C])C(=O)O[C] 432.28757438 CNP0159738 C26H40O5 97.0255:[C5H5O2]+ UHFFFAOYSA AGBXWSGAAUEMJF 9.931314515086742 97.0255_999.0 1 10 1257 1257_CNP0159738 0.5506529284349939 0.0574158994031535 InChI=1S/C26H40O5/c1-16(7-10-22(31-6)24(2,3)29)18-11-12-25(4)13-20-23(21(28)14-26(20,5)30)17(15-27)8-9-19(18)25/h7-8,10,15-16,18-20,22-23,29-30H,9,11-14H2,1-6H3 1044.0 2 97.0255:C1([C][C]([C][C]1)[O])=O 432.2875743799999 CNP0242299 C26H40O5 97.0255:[C5H5O2]+ UHFFFAOYSA GIBPHPHOBXYRHB 9.931314515086742 97.0255_999.0 1 10 1257 1257_CNP0242299 0.5562818846729505 0.0574158994031535 InChI=1S/C26H40O5/c1-19(2)17-23(28)30-21-12-16-25(5,14-8-13-24(3,4)29-7)15-11-20(18-27)9-10-22-26(21,6)31-22/h8,11-13,16-17,21-22,27H,9-10,14-15,18H2,1-7H3 1044.0 2 97.0255:[C]([C])=[C]C(=O)O[C] 432.28757438 CNP0355791 C26H40O5 97.0255:[C5H5O2]+ UHFFFAOYSA TVVRWBNLBVCRPH 9.931314515086742 97.0255_999.0 1 10 1257 1257_CNP0355791 0.5445252244166685 0.0571083174695221 InChI=1S/C26H40O5/c1-15-20(29)21(30)31-26(15)13-12-24(4)17-6-7-18-22(2,16(17)8-11-25(24,26)5)10-9-19(28)23(18,3)14-27/h15,18-20,27-29H,6-14H2,1-5H3 1056.0 2 97.0255:[C]1([C])[C]C(=O)O[C]1 432.2875743799999 CNP0203746 C26H40O5 97.0255:[C5H4O2]+H+ UHFFFAOYSA PFDASSVZAKOTME 9.8781116051993 97.0255_999.0 1 10 1257 1257_CNP0203746 0.5495730141910148 0.0549998082252443 InChI=1S/C26H40O5/c1-16(2)20(28)12-19-14-25-11-8-22-24(4,21(25)7-6-18(19)13-25)9-5-10-26(22,23(29)30)15-31-17(3)27/h16,18-19,21-22H,5-15H2,1-4H3,(H,29,30) 1144.0 2 97.0255:C([C])(=O)O[C][C][C] 432.28757438 CNP0216139 C26H40O5 97.0255:[C5H6O2-H]+ UHFFFAOYSA WULRJXAZDBCIMJ 9.51339958848324 97.0255_999.0 1 10 1257 1257_CNP0216139 0.5722774449663383 0.054465722695296 InChI=1S/C26H40O5/c1-21(14-10-7-5-6-8-11-15-23-16-12-9-13-17-23)18-25(3)19-22(2)26(28,31-30-25)20-24(27)29-4/h9,11-13,15-17,21-22,28H,5-8,10,14,18-20H2,1-4H3 1168.0 2 97.0255:[C]([C])[C]([C][C]=O)[O] 432.28757438 CNP0217486 C26H40O5 97.0255:[C5H6O2-H]+ UHFFFAOYSA ALSTZYUHBBCSGR 9.421018010714524 97.0255_999.0 1 10 1257 1257_CNP0217486 0.540814988959579 0.0543782753142957 InChI=1S/C26H40O5/c1-19(2)31-26(30)13-9-4-3-8-12-22-23(25(29)18-24(22)28)17-16-21(27)15-14-20-10-6-5-7-11-20/h3,5-8,10-11,19,21-25,27-29H,4,9,12-18H2,1-2H3 1172.0 2 97.0255:[C]([C])[C][C]C(=O)[O] 432.28757438 CNP0074559 C26H40O5 97.0255:[C5H7O2-2H]+ UHFFFAOYSA GGXICVAJURFBLW 9.405892105638353 97.0255_999.0 1 10 1257 1257_CNP0074559 0.5434931610133399 0.0528756632368206 InChI=1S/C26H40O5/c1-21(2)28-14-23(5)18-8-7-16-20(27)17-13-25(16,24(18,6)10-9-19(23)30-21)11-12-26(17)15-29-22(3,4)31-26/h7,17-20,27H,8-15H2,1-6H3 1244.0 2 97.0255:[C]1([C])O[C][C]([C])O1 432.2875743799999 CNP0140779 C26H40O5 97.0255:[C5H7O2-2H]+ UHFFFAOYSA LQHBKUYCJYPDKL 9.145983033574725 97.0255_999.0 1 10 1257 1257_CNP0140779 0.5472033286020807 0.0528756632368206 InChI=1S/C26H40O5/c1-14-11-21-20-8-7-18-12-19(30-16(3)28)9-10-25(18,5)24(20)22(31-17(4)29)13-26(21,6)23(14)15(2)27/h14,18-24H,7-13H2,1-6H3 1244.0 2 97.0255:[C][C][C]([C])O[C]=O 432.2875743799999 CNP0154080 C26H40O5 97.0255:[C5H7O2-2H]+ UHFFFAOYSA MUKWHGGWGASXHY 9.145983033574725 97.0255_999.0 1 10 1257 1257_CNP0154080 0.5762181670961829 0.0528756632368206 InChI=1S/C26H40O5/c1-7-23(28)30-21-10-9-15(3)20(27)13-18-14-22(31-24(29)8-2)26(6)12-11-19(17(21)5)25(26)16(18)4/h9,17-22,25,27H,4,7-8,10-14H2,1-3,5-6H3 1244.0 2 97.0255:[C]([C])[C]OC([C])=O 432.2875743799999 CNP0250230 C26H40O5 97.0255:[C5H7O2-2H]+ UHFFFAOYSA OWCBTQHCAJVNCT 9.145983033574725 97.0255_999.0 1 10 1257 1257_CNP0250230 0.5509529387559615 0.0528756632368206 InChI=1S/C26H40O5/c1-16(27)30-15-20(29)13-18-6-8-23-22-7-5-19-14-21(31-17(2)28)9-11-25(19,3)24(22)10-12-26(18,23)4/h18-19,21-24H,5-15H2,1-4H3 1244.0 2 97.0255:[C][C][C]([C])O[C]=O 432.28757438 CNP0366093 C26H40O5 97.0255:[C5H7O2-2H]+ UHFFFAOYSA JSVYRMIOVGLIBW 9.145983033574725 97.0255_999.0 1 10 1257 1257_CNP0366093 0.5780759442504577 0.0528756632368206 InChI=1S/C26H40O5/c1-16(9-10-22(29-7)30-8)23-18(28)15-20-25(5)14-12-21(31-17(2)27)24(3,4)19(25)11-13-26(20,23)6/h9-10,19-22H,11-15H2,1-8H3 1244.0 2 97.0255:[C]([C])([C])[C]O[C]=O 432.28757438 CNP0433609 C26H40O5 97.0255:[C5H7O2-2H]+ UHFFFAOYSA RJRBYAWVZFAZGW 9.145983033574725 97.0255_999.0 1 10 1257 1257_CNP0433609 0.5491539589631121 0.0526376238368682 InChI=1S/C26H40O5/c1-22(2)10-6-11-26(14-27)16(22)9-12-23(3)17-8-7-15-20(21(29)31-25(15,5)30)24(17,4)19(28)13-18(23)26/h16-19,27-28,30H,6-14H2,1-5H3 1256.0 2 97.0255:[C]1=[C][C]([C])OC1=O 432.28757438 CNP0380832 C26H40O5 97.0255:[C5H2O2+2H]+H+ UHFFFAOYSA ICZJCUYQFKPVHU 9.104809000380357 97.0255_999.0 1 10 1257 1257_CNP0380832 0.542868003314953 0.0501546225182657 InChI=1S/C26H40O5/c1-14(28)20-15(29)11-17-24(4)10-7-16-23(2,3)8-6-9-26(16,13-27)18(24)12-19-25(17,5)21(20)22(30)31-19/h15-21,27,29H,6-13H2,1-5H3 1392.0 2 97.0255:C1([C][C]([C])[C]O1)=O 432.2875743799999 CNP0298710 C26H40O5 97.0255:[C5H5O2]+ UHFFFAOYSA ODRREYNMJHGITF 8.67532052605956 97.0255_999.0 1 10 1257 1257_CNP0298710 0.5649961385690876 0.0499526883500964 InChI=1S/C26H40O5/c1-23(14-27)8-4-9-25(3)18(23)7-10-24(2)16-11-20(28)26-13-22(29)30-21(26)12-17(31-26)15(16)5-6-19(24)25/h15-21,27-28H,4-14H2,1-3H3 1404.0 2 97.0255:[C]1([C])[C][C]C(=O)O1 432.28757438 CNP0428807 C26H40O5 97.0255:[C5H5O2]+ UHFFFAOYSA FOZBNEJOSHJUTL 8.640391669135283 97.0255_999.0 1 10 1257 1257_CNP0428807 0.5515947575647143 0.0 InChI=1S/C27H36N4O/c1-29(2)25-9-7-21(8-10-25)27(32)28-16-26-15-22-12-14-31(26)19-24(22)18-30-13-11-20-5-3-4-6-23(20)17-30/h3-10,22,24,26H,11-19H2,1-2H3,(H,28,32) 2 432.288911772 CNP0011203 C27H36N4O UHFFFAOYSA GNBYPYURLYHSMX 0.0 0 10 1257 1257_CNP0011203 0.501049485767857 0.0 InChI=1S/C26H40O5/c1-4-15-6-8-19-18-7-5-16-13-17(31-24-23(29)22(28)21(27)14-30-24)9-11-26(16,3)20(18)10-12-25(15,19)2/h4-5,15,17-24,27-29H,1,6-14H2,2-3H3 2 432.2875743799999 CNP0219660 C26H40O5 UHFFFAOYSA CJBWTAWVUJOREK 0.0 0 10 1257 1257_CNP0219660 0.5250520331542808 0.0 InChI=1S/C29H38NO2/c1-22(2)30(6,21-23-13-8-7-9-14-23)20-12-18-29(5)19-17-25-27(32-29)24-15-10-11-16-26(24)31-28(25,3)4/h7-11,13-16,22,25,27H,17,19-21H2,1-6H3/q+1 2 432.28970587609 CNP0369858 C29H38NO2+ UHFFFAOYSA XMLJZMMZIZSGTD 0.0 0 10 1257 1257_CNP0369858 0.5043658529252185 0.0 InChI=1S/C26H40O5/c1-23-9-7-17-25(3,16(23)6-5-15(23)14-8-10-30-12-14)22(29)20-21-24(2,13-31-20)18(27)11-19(28)26(17,21)4/h6,14-15,17-22,27-29H,5,7-13H2,1-4H3 2 432.2875743799999 CNP0435911 C26H40O5 UHFFFAOYSA XTAGTVJUEBVTLP 0.0 0 10 1257 1257_CNP0435911 0.5289829387047187 1.0 InChI=1S/C13H21N5O4/c1-15(2)4-5-18-12(21)10-11(16(3)13(18)22)14-8-17(10)6-9(20)7-19/h8-9,19-20H,4-7H2,1-3H3/p+1 1326.0;2036.0;1101.0;305.0 2 91.0543:[C]([C][n])([C][O])[O];107.0011:[c]([c]c=O)n([C])c=O;111.0816:c1([c]n([C])[c][n+]1)n[C];238.117:[C]([C]N([C])[C])n1c(c2c([n+][c]n2)n([C])c1=O)=O 312.16663060409 CNP0034856 C13H22N5O4+ 91.0543:[C3H7NO2+H]+H+;107.0011:[C5H3NO2-2H]+;111.0816:[C5H7N3+H]+H+;238.117:[C10H15N5O2]+H+ UHFFFAOYSA OKWMTFYIQTVMIC 131.3236027863775 91.0543_356.8;107.0011_399.6;111.0816_306.8;238.117_435.3 4 12 1263 1263_CNP0034856 1.0 0.6524247797195623 InChI=1S/C19H21NO3/c1-20(2)11-10-12-6-9-15(22-3)19-16(12)17(20)18(23-19)13-4-7-14(21)8-5-13/h4-9,17-18H,10-11H2,1-3H3/p+1 1268.0;2241.0;1920.0;1584.0 2 91.0543:[c]1[c]c([c][c][c]1)[C];111.0816:[c]([c][c][C][C])[c]O[C];189.0424:[c]1[c]c([c][c]c1[O])[C]Oc([c]O[C])[c];238.117:[c][c]c([c])[C]1[C]2c3c([c][c][c]c3O1)[C][C][N+]2([C])[C] 312.15941998409 CNP0057412 C19H22NO3+ 91.0543:[C7H4+2H]+H+;111.0816:[C7H9O+H]+H+;189.0424:[C11H9O3]+;238.117:[C16H16NO]+ UHFFFAOYSA LQHAQKPJBTXMIP 85.67877261988166 91.0543_356.8;111.0816_306.8;189.0424_285.4;238.117_435.3 4 12 1263 1263_CNP0057412 0.7918637952783679 0.5915313439867114 InChI=1S/C19H21NO3/c1-20(2)9-8-11-5-7-15(23-3)18-16(11)13(20)10-12-4-6-14(21)19(22)17(12)18/h4-7,13H,8-10H2,1-3H3,(H-,21,22)/p+1 2241.0;1920.0;1584.0 2 111.0816:[c]([c][c][C][C])[c]O[C];189.0424:[c]1[c][c][c]c(c1O[C])-[c]c(c([c])[O])[O];238.117:[c]1[c]c2[C][C][N+]([C])([C])[C]3[C]c([c])c(-c([c]1)c23)[c][O] 312.15941998409 CNP0420172 C19H22NO3+ 111.0816:[C7H9O+H]+H+;189.0424:[C11H8O3]+H+;238.117:[C16H16NO]+ UHFFFAOYSA DYOKJZQMJDVVFV 77.68202725340294 111.0816_306.8;189.0424_285.4;238.117_435.3 3 12 1263 1263_CNP0420172 0.7465297534773879 0.5735662901535474 InChI=1S/C15H24N2O5/c16-12(18)8-20-11-7-22-13-10(6-21-14(11)13)17-15(19)9-4-2-1-3-5-9/h9-11,13-14H,1-8H2,(H2,16,18)(H,17,19) 1173.0;713.0;1244.0 2 91.0543:[C]1[C][C][C][C]([C]1)[C];111.0816:[C]1[C][C][C][C]([C]1)[C][O];238.117:[C]([C])[C]([C])C(=N[C]1[C]O[C]2[C]([C]O[C]12)O[C])[O] 312.168521868 CNP0125634 C15H24N2O5 91.0543:[C7H9-2H]+;111.0816:[C7H12O-H]+;238.117:[C12H18NO4-2H]+ UHFFFAOYSA LERFACVREXZGQL 75.32279165978062 91.0543_356.8;111.0816_306.8;238.117_435.3 3 12 1263 1263_CNP0125634 0.7192521451540637 0.5334159701370735 InChI=1S/C19H22NO3/c1-20(11-14-3-5-17(21-2)6-4-14)8-7-15-9-18-19(23-13-22-18)10-16(15)12-20/h3-6,9-10H,7-8,11-13H2,1-2H3/q+1 765.0;1729.0;1373.0 2 91.0543:[c]1[c]c([c][c][c]1)[C];111.0816:[c]([c][c][C])c([c])O[C];238.117:[c]1[c]c([c][c]c1O[C])[C][N+]([C])[C]c2[c][c][c][c][c]2 312.15941998409 CNP0061565 C19H22NO3+ 91.0543:[C7H5+H]+H+;111.0816:[C7H8O+2H]+H+;238.117:[C16H16NO]+ UHFFFAOYSA LTBVHEXEWCUCIZ 70.05010698219127 91.0543_356.8;111.0816_306.8;238.117_435.3 3 12 1263 1263_CNP0061565 0.7171571684118625 0.2907134649553239 InChI=1S/C19H21NO3/c1-20-12-13-22-17(14-20)23-19(21)18(15-8-4-2-5-9-15)16-10-6-3-7-11-16/h2-11,17-18H,12-14H2,1H3/p+1 696.0;1201.0 2 91.0543:[c]1[c][c][c]c([c]1)[C];189.0424:[c]1[c][c][c]c([c]1)[C]C(=O)O[C]([C])O[C] 312.15941998409 CNP0093737 C19H22NO3+ 91.0543:[C7H6]+H+;189.0424:[C11H11O3-2H]+ UHFFFAOYSA AAXFWENLIKGYNS 38.17753959644444 91.0543_356.8;189.0424_285.4 2 12 1263 1263_CNP0093737 0.5483759253327083 0.2760469666447122 InChI=1S/C19H24N2S/c1-2-9-18(10-3-1)22-15-7-14-21-13-5-4-11-19(21)17-8-6-12-20-16-17/h1-3,6,8-10,12,16,19H,4-5,7,11,13-15H2 1082.0;2034.0;2077.0 2 91.0543:[C]([C][C][S])[N];97.1017:[C]([C][C][C][c][c])[C];189.0424:[c]1[c][c]n[c]c1[C][N][C][C][C]S[c] 312.166019768 CNP0408652 C19H24N2S 91.0543:[C3H6NS+2H]+H+;97.1017:[C7H10+2H]+H+;189.0424:[C10H11N2S-2H]+ UHFFFAOYSA OKQKJELGHSNSRH 36.25148219803459 91.0543_356.8;97.1017_285.4;189.0424_285.4 3 12 1263 1263_CNP0408652 0.5308239801282184 0.2014718676491719 InChI=1S/C19H24N2S/c1-4-20(5-2)15(3)14-21-16-10-6-8-12-18(16)22-19-13-9-7-11-17(19)21/h6-13,15H,4-5,14H2,1-3H3 677.0;1158.0 2 107.0011:[c]1[c][c][c]c([c]1)[S];111.0816:[C]([C])N([C])[C]([C])[C][N] 312.166019768 CNP0340366 C19H24N2S 107.0011:[C6H4S-H]+;111.0816:[C6H13N2-2H]+ UHFFFAOYSA CDOZDBSBBXSXLB 26.458011519789483 107.0011_399.6;111.0816_306.8 2 12 1263 1263_CNP0340366 0.4846449737038456 0.1603730404434464 InChI=1S/C15H24N2O5/c1-2-3-4-5-9-17(16-13(19)11-18)14(20)7-6-12-8-10-22-15(12)21/h8,18H,2-7,9-11H2,1H3,(H,16,19) 810.0;1118.0 2 91.0543:C([C][O])(=N[N])[O];111.0816:[C]([C])[C][C][C][C][N][N] 312.168521868 CNP0118281 C15H24N2O5 91.0543:[C2H4N2O2+2H]+H+;111.0816:[C6H13N2-2H]+ UHFFFAOYSA KMBSJQMJCFPLBD 21.06076546083882 91.0543_356.8;111.0816_306.8 2 12 1263 1263_CNP0118281 0.45552135579861713 0.1341338796342172 InChI=1S/C19H24N2S/c1-2-12-21-13-5-8-16(17(21)9-1)14-22-18-10-3-6-15-7-4-11-20-19(15)18/h3-4,6-7,10-11,16-17H,1-2,5,8-9,12-14H2 1697.0;1497.0 2 91.0543:[c]1[c][c][c][c]c1[c];107.0011:[c]1[c][c]c([c][c]1)[S] 312.166019768 CNP0371331 C19H24N2S 91.0543:[C7H4+2H]+H+;107.0011:[C6H3S]+ UHFFFAOYSA AGHBXQNGLDCAHT 17.614944329279712 91.0543_356.8;107.0011_399.6 2 12 1263 1263_CNP0371331 0.4292683028400443 0.0857557716743212 InChI=1S/C22H20N2/c23-21-16-22(24)20(14-12-18-9-5-2-6-10-18)15-19(21)13-11-17-7-3-1-4-8-17/h1-16H,23-24H2 612.0 2 91.0543:[c]1[c][c][c]c([c]1)[C] 312.16264864 CNP0029284 C22H20N2 91.0543:[C7H6]+H+ UHFFFAOYSA VDEYGRXYOZLGFR 11.26175689599785 91.0543_356.8 1 12 1263 1263_CNP0029284 0.4027016314812279 0.0857557716743212 InChI=1S/C22H20N2/c23-20-15-22-19(14-21(24-22)17-9-5-2-6-10-17)13-18(20)12-11-16-7-3-1-4-8-16/h1-13,15,21,24H,14,23H2 612.0 2 91.0543:[c]1[c][c][c]c([c]1)[C] 312.16264864 CNP0123364 C22H20N2 91.0543:[C7H6]+H+ UHFFFAOYSA OITGCMABNQUAFL 11.26175689599785 91.0543_356.8 1 12 1263 1263_CNP0123364 0.4091922869720146 0.0662140720820462 InChI=1S/C22H20N2/c1-22(18-12-6-3-7-13-18)16-21(17-10-4-2-5-11-17)23-19-14-8-9-15-20(19)24-22/h2-15,24H,16H2,1H3 1061.0 2 91.0543:[c]1[c][c][c]c([c]1)[C] 312.16264864 CNP0245045 C22H20N2 91.0543:[C7H5+H]+H+ UHFFFAOYSA SDDSPCJRSZADIQ 8.69547050097121 91.0543_356.8 1 12 1263 1263_CNP0245045 0.39632458918504987 0.0 InChI=1S/C15H24N2O5/c18-12(17-5-1-2-6-17)7-10-13(19)14(20)11(22-10)8-16-15(21)9-3-4-9/h9-11,13-14,19-20H,1-8H2,(H,16,21) 2 312.168521868 CNP0028072 C15H24N2O5 UHFFFAOYSA JSYOEOWZWZUSBV 0.0 0 12 1263 1263_CNP0028072 0.3480950725836063 1.0 InChI=1S/C26H44N4O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-27-26(33)29-28-23-24-20-17-18-21-25(24)30(31)32/h17-18,20-21,23H,2-16,19,22H2,1H3,(H2,27,29,33) 1324.0;2037.0;711.0;711.0;1055.0;405.0;448.0 2 112.0484:[c]([c][c])[c][c]N(=O)=O;125.0557:[c]([c])c(c([c])[C])N(=O)=O;156.0754:[C]([C])[C][C][C][C]N=C([N])[S];170.091:[C]([C])[C][C][C][C][C]N=C([N])[S];223.0648:[c]1[c][c]c([C]=N[N]C(=N[C])[S])c([c]1)N=O;225.0461:[c]1[c][c]c([C]=N[N]C(=[N])[S])c([c]1)N(=O)=O;351.1709:[C]([C])[C][C][C][C][C][C][C]N=C([N]N=[C]c1[c][c][c][c]c1N(=O)=O)[S] 476.318497648 CNP0021831 C26H44N4O2S 112.0484:[C5H4NO2+H]+H+;125.0557:[C6H4NO2+2H]+H+;156.0754:[C7H14N2S-2H]+;170.091:[C8H16N2S-2H]+;223.0648:[C9H9N4OS+H]+H+;225.0461:[C8H7N4O2S+H]+H+;351.1709:[C17H25N4O2S+H]+H+ UHFFFAOYSA DXJLTHUHHKKFIH 272.45896870444034 112.0484_999.0;125.0557_858.5;156.0754_811.7;170.091_718.0;223.0648_702.4;225.0461_640.0;351.1709_999.0 7 11 1264 1264_CNP0021831 0.8082514073891559 0.8410425094878127 InChI=1S/C28H45O4P/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(14-11-21(24)4)32-33(29,30)31/h9-10,12-13,19-20,22,25-27H,4,7-8,11,14-18H2,1-3,5-6H3,(H2,29,30,31) 1131.0;1592.0;348.0 2 223.0648:[C]([C]=[C][C])=C1[C][C]([C][C]C1=[C])O[P]([O])=O;301.1429:[C]1[C][C][C]([C])[C]([C][C])C1=[C][C]=[C][C][C]([C])OP([O])([O])=O;351.1709:[C]1[C][C]C2([C])[C][C][C][C]2C1=[C][C]=C3[C][C]([C][C]C3=[C])OP([O])([O])=O 476.30554655 CNP0278068 C28H45O4P 223.0648:[C11H13O3P-H]+;301.1429:[C15H23O4P+2H]+H+;351.1709:[C19H28O4P]+ UHFFFAOYSA RXGWGMRSBVGKEC 229.14957477164396 223.0648_702.4;301.1429_874.1;351.1709_999.0 3 11 1264 1264_CNP0278068 0.7792467882649403 0.7554427761679906 InChI=1S/C28H44O6/c1-3-4-5-6-7-8-9-10-11-12-13-15-23(31-22(2)29)20-24-16-14-19-28(33-24)21-26-25(34-28)17-18-27(30)32-26/h14,16-18,23-26H,3-13,15,19-21H2,1-2H3 808.0;1056.0;896.0;1056.0;1056.0;448.0 2 112.0484:[C]1=[C][C][C]([C])OC1=O;125.0557:[C]1=[C][C]C([C])(O[C]1[C])[O];126.0657:[C]([C])[C][C][C]OC([C])=O;156.0754:[C](=[C])[C]([C][C]([C])OC([C])=O)[O];170.091:[C]([C])[C]([C][C]([C]=[C])[O])OC([C])=O;351.1709:[C]([C])[C][C][C]([C][C]1[C]=[C][C]C2([C][C]3[C]([C]=[C]C(=O)O3)O2)O1)OC([C])=O 476.313789128 CNP0144283 C28H44O6 112.0484:[C6H6O2+H]+H+;125.0557:[C7H9O2]+;126.0657:[C7H12O2-2H]+;156.0754:[C8H11O3]+H+;170.091:[C9H13O3]+H+;351.1709:[C19H25O6+H]+H+ UHFFFAOYSA BZGPQOXONNDOEM 205.82715970995008 112.0484_999.0;125.0557_858.5;126.0657_842.9;156.0754_811.7;170.091_718.0;351.1709_999.0 6 11 1264 1264_CNP0144283 0.9568523124755144 0.6825145339577754 InChI=1S/C28H44O6/c1-16(2)17(3)23(31)20-7-8-21(18(20)4)25(5)11-10-22(30)26(6)12-9-19(29)15-27(26)13-14-28(33,34-27)24(25)32/h13-14,16-21,23,29,31,33H,7-12,15H2,1-6H3 1044.0;1392.0;1404.0;1392.0;1244.0;1044.0;1244.0;1156.0 2 112.0484:[C]([C][C]=O)[C]([C])[C]=O;125.0557:[C]1=[C]C([C])([C][C])O[C]1[O];126.0657:[C][C][C]([C][C]([C]=[C])[O])[O];156.0754:[C][C][C]([C][C]1[C]=[C][C]([O])O1)[O];170.091:[C]1[C][C]([C]C2([C]=[C][C]([O])O2)[C]1)[O];223.0648:[C]1[C][C]([C]C2([C]=[C]C([C]=O)([O])O2)[C]1[C]=O)[O];235.0479:[C]1[C][C]([C]C2([C]=[C]C([C]=O)([O])O2)[C]1C([C])=O)[O];301.1429:[C]1[C]C(C2([C])[C][C][C][C]C32[C]=[C]C(C(C1([C])[C][C])=O)([O])O3)=O 476.313789128 CNP0072158 C28H44O6 112.0484:[C6H7O2]+H+;125.0557:[C7H8O2]+H+;126.0657:[C7H10O2]+;156.0754:[C8H11O3]+H+;170.091:[C9H11O3+2H]+H+;223.0648:[C11H11O5]+;235.0479:[C12H13O5-2H]+;301.1429:[C18H22O4-H]+ UHFFFAOYSA QSKJBXZZOXFMNA 185.9572060479272 112.0484_999.0;125.0557_858.5;126.0657_842.9;156.0754_811.7;170.091_718.0;223.0648_702.4;235.0479_671.2;301.1429_874.1 8 11 1264 1264_CNP0072158 0.9410107003391732 0.6438022461419595 InChI=1S/C29H45ClO3/c1-15(2)16(3)18-12-19(18)17(4)21-9-10-22-20-13-24(30)29(33)11-7-8-25(32)28(29,6)26(20)23(31)14-27(21,22)5/h7-8,15-24,26,31,33H,9-14H2,1-6H3 1244.0;696.0;796.0;1156.0;696.0 2 112.0484:[C]1=[C][C][C]([C]C1=O)[O];125.0557:[C]1=[C][C][C]([C]([C])C1=O)[O];126.0657:[C]1=[C][C][C]([C]([C])C1=O)[O];223.0648:[C]1=[C][C]C2([C]([C][C][C]([C])C2([C])C1=O)Cl)[O];351.1709:[C]1=[C][C]C2([C]([C][C]3[C]4[C][C][C]([C])C4([C])[C][C]([C]3C2([C])C1=O)[O])Cl)[O] 476.30572298 CNP0305559 C29H45ClO3 112.0484:[C6H5O2+2H]+H+;125.0557:[C7H8O2]+H+;126.0657:[C7H8O2+H]+H+;223.0648:[C12H13ClO2-H]+;351.1709:[C20H27ClO3]+H+ UHFFFAOYSA GMTWAJWKMZXCCV 175.40969603344053 112.0484_999.0;125.0557_858.5;126.0657_842.9;223.0648_702.4;351.1709_999.0 5 11 1264 1264_CNP0305559 0.8061743536636867 0.6330256868720311 InChI=1S/C28H44O6/c1-8-10-21(30)32-25-18(6)20(29)14-15-28(7,34-22(31)11-9-2)27-24-19(16(3)4)13-12-17(5)23(24)26(25)33-27/h16,19-20,23-27,29H,5-6,8-15H2,1-4,7H3 1044.0;796.0;696.0;696.0;696.0;1044.0 2 112.0484:[C]([C])C(=O)O[C][C]=[C];125.0557:[C]([C])[C]C(=O)O[C][C]=[C];126.0657:[C]([C])[C]C(=O)O[C][C]=[C];156.0754:[C]([C])[C]C(=O)O[C]C(=[C])[C][O];170.091:[C]([C])[C]C(=O)O[C]C(=[C])[C]([C])[O];351.1709:[C]([C])[C]C(=O)OC1([C])[C][C][C](C(=[C])[C]([C]2[C][C][C]1O2)OC([C][C])=O)[O] 476.313789128 CNP0432654 C28H44O6 112.0484:[C6H7O2]+H+;125.0557:[C7H10O2-H]+;126.0657:[C7H10O2]+;156.0754:[C8H12O3]+;170.091:[C9H14O3]+;351.1709:[C19H27O6]+ UHFFFAOYSA PEVVCFMGFZIYKJ 172.47352580857356 112.0484_999.0;125.0557_858.5;126.0657_842.9;156.0754_811.7;170.091_718.0;351.1709_999.0 6 11 1264 1264_CNP0432654 0.9369567375175816 0.6015917800727946 InChI=1S/C28H44O6/c1-19(2)15-23-9-7-6-8-10-24(16-23)27(34-21(4)30)18-25(33-20(3)29)13-11-22-12-14-26(31)28(17-22)32-5/h12,14,17,19,23-25,27,31H,6-11,13,15-16,18H2,1-5H3 896.0;448.0;1144.0;1672.0;696.0 2 112.0484:[C]([C])[C]([C])OC([C])=O;125.0557:[c]1[c][c][c]c(c1[O])O[C];126.0657:[C]([C])[C][C][C]OC([C])=O;170.091:[C]([C][c][c][c]O[C])[C]OC([C])=O;351.1709:[C]([C])[C][C]([C][C]([C][C]c1[c][c]c(c([c]1)O[C])[O])OC([C])=O)OC([C])=O 476.313789128 CNP0100943 C28H44O6 112.0484:[C6H10O2-2H]+;125.0557:[C7H7O2+H]+H+;126.0657:[C7H11O2-H]+;170.091:[C9H12O3+H]+H+;351.1709:[C19H26O6]+H+ UHFFFAOYSA JOPNORJQLKGKHL 163.9090759797021 112.0484_999.0;125.0557_858.5;126.0657_842.9;170.091_718.0;351.1709_999.0 5 11 1264 1264_CNP0100943 0.6678487223400632 0.5914265176781726 InChI=1S/C28H44O6/c1-6-7-8-9-10-11-23(30)34-22-15-20(29)17(2)14-21-25-24-19(12-13-27(25,4)31)18(3)16-32-28(22,5)26(24)33-21/h18-19,21-22,24-26,31H,2,6-16H2,1,3-5H3 908.0;1244.0;908.0;1044.0;1044.0;1044.0 2 112.0484:[C]([C])[C][C][C]C(=O)[O];125.0557:[C]([C])[C][C][C]C(=O)O[C];126.0657:[C]([C])[C][C][C][C]C(=O)[O];156.0754:[C]([C])[C][C]C(=O)O[C][C][C]=O;170.091:[C]([C])[C][C][C]C(=O)O[C][C][C]=O;351.1709:[C]1[C][C]2[C]([C])[C]OC([C])([C]([C][C]=O)OC([C])=O)[C]3[C]2[C]([C]O3)C1([C])[O] 476.313789128 CNP0163398 C28H44O6 112.0484:[C6H10O2-2H]+;125.0557:[C7H11O2-2H]+;126.0657:[C7H12O2-2H]+;156.0754:[C8H11O3]+H+;170.091:[C9H13O3]+H+;351.1709:[C19H27O6]+ UHFFFAOYSA SMLRQHKKHJYGQF 161.13945907105335 112.0484_999.0;125.0557_858.5;126.0657_842.9;156.0754_811.7;170.091_718.0;351.1709_999.0 6 11 1264 1264_CNP0163398 0.8961997124533501 0.5838252698682749 InChI=1S/C28H44O6/c1-6-7-8-9-10-11-22(30)28(32)15-20(29)17(2)14-21-24-23-19(12-13-26(24,4)31)18(3)16-33-27(28,5)25(23)34-21/h18-19,21,23-25,31-32H,2,6-16H2,1,3-5H3 1044.0;1244.0;1144.0;1044.0;1044.0;1044.0 2 112.0484:C(=[C])([C])C([C][C][O])=O;125.0557:[C]([C])[C][C][C]C([C][O])=O;126.0657:[C]([C])[C][C][C]C([C][O])=O;156.0754:[C]([C])[C][C]C([C]([C][C]=O)[O])=O;170.091:[C]([C])[C][C][C]C([C]([C][C]=O)[O])=O;351.1709:[C]1[C][C]2[C]([C])[C]OC([C])([C]3[C]2[C]([C]O3)C1([C])[O])C([C][C]=O)(C([C])=O)[O] 476.313789128 CNP0211550 C28H44O6 112.0484:[C6H7O2]+H+;125.0557:[C7H11O2-2H]+;126.0657:[C7H11O2-H]+;156.0754:[C8H11O3]+H+;170.091:[C9H13O3]+H+;351.1709:[C19H27O6]+ UHFFFAOYSA DBVKEWKHOJATJI 159.06843093190173 112.0484_999.0;125.0557_858.5;126.0657_842.9;156.0754_811.7;170.091_718.0;351.1709_999.0 6 11 1264 1264_CNP0211550 0.870440531448845 0.5799781565849286 InChI=1S/C28H44O6/c1-6-7-8-9-10-11-23(31)34-27(4)13-12-19-18(3)16-32-28(5)22(30)15-20(29)17(2)14-21-25(27)24(19)26(28)33-21/h18-21,24-26,29H,2,6-16H2,1,3-5H3 696.0;1244.0;908.0;1392.0;1392.0;1044.0 2 112.0484:C(=[C])([C])[C]([C][C]=O)[O];125.0557:[C]([C])[C][C]C(=O)O[C][C];126.0657:[C]([C])[C][C][C][C]C(=O)[O];156.0754:[C](=[C])[C]([C]C([C]([C])O[C])=O)[O];170.091:C(=[C])([C])[C]([C]C([C]([C])O[C])=O)[O];351.1709:[C]1[C][C]2[C]([C])[C]OC([C])(C([C][C][O])=O)[C]3[C]2[C]([C]O3)C1([C])OC([C])=O 476.313789128 CNP0194423 C28H44O6 112.0484:[C6H8O2]+;125.0557:[C7H11O2-2H]+;126.0657:[C7H12O2-2H]+;156.0754:[C8H11O3]+H+;170.091:[C9H13O3]+H+;351.1709:[C19H27O6]+ UHFFFAOYSA ZQASQTQDBVSJFZ 158.02025041423207 112.0484_999.0;125.0557_858.5;126.0657_842.9;156.0754_811.7;170.091_718.0;351.1709_999.0 6 11 1264 1264_CNP0194423 0.8914066346034251 0.5301586855896236 InChI=1S/C28H44O6/c1-15-22-17(30)12-19-26(5)11-8-18-25(3,4)9-7-10-28(18,14-33-16(2)29)20(26)13-21(31)27(19,6)23(22)24(32)34-15/h15,17-23,30-31H,7-14H2,1-6H3 1156.0;1056.0;1156.0;1392.0;1244.0;1392.0 2 112.0484:[C]1([C])[C]([C])[C]C(=O)O1;125.0557:[C]1([C])[C]([C][C])[C]C(=O)O1;126.0657:[C]1([C])[C]([C][C])[C]C(=O)O1;156.0754:[C]1([C])[C]([C][O])[C](C(=O)O1)[C][C];170.091:[C]1([C][C][C]([C])[C]2[C]1[C]OC2=O)[O];351.1709:[C]1([C])[C]2[C]([C][C]3[C]([C])[C]([C][C](C3([C])[C]2C(=O)O1)[O])[C][C]OC([C])=O)[O] 476.3137891279999 CNP0205270 C28H44O6 112.0484:[C6H6O2+H]+H+;125.0557:[C7H8O2]+H+;126.0657:[C7H8O2+H]+H+;156.0754:[C8H11O3]+H+;170.091:[C9H11O3+2H]+H+;351.1709:[C19H27O6]+ UHFFFAOYSA RTMAXAQCQNSUQN 144.44648872545048 112.0484_999.0;125.0557_858.5;126.0657_842.9;156.0754_811.7;170.091_718.0;351.1709_999.0 6 11 1264 1264_CNP0205270 0.7927055235014745 0.5204099523760918 InChI=1S/C24H40N6O4/c31-21-19(12-7-13-25-21)28-22(32)20-16-29(23(33)26-17-8-3-1-4-9-17)14-15-30(20)24(34)27-18-10-5-2-6-11-18/h17-20H,1-16H2,(H,25,31)(H,26,33)(H,27,34)(H,28,32) 1409.0;1466.0;1366.0;1058.0;958.0 2 112.0484:[C]([C])[C]([C][O])N=[C][O];125.0557:[C]([C][C])[C]([C][O])N=[C][O];126.0657:[C]([C][C])[C]([C][O])N=[C][O];170.091:[C]1[C][C]N=C([C]1N=C([C][N])[O])[O];351.1709:[C]1[C][C][C][C]([C]1)N=C(N2[C][C]N([C][C]2C(=N[C]C(=[N])[O])[O])C(=[N])[O])[O] 476.31110376 CNP0051117 C24H40N6O4 112.0484:[C5H7NO2-H]+;125.0557:[C6H9NO2-2H]+;126.0657:[C6H9NO2-H]+;170.091:[C7H10N3O2+H]+H+;351.1709:[C15H23N6O4]+ UHFFFAOYSA QYZLPHOBVFHSNG 141.79035892791688 112.0484_999.0;125.0557_858.5;126.0657_842.9;170.091_718.0;351.1709_999.0 5 11 1264 1264_CNP0051117 0.5697242328331411 0.5171928321464253 InChI=1S/C28H44O6/c1-21(30)34-28(17-15-23(26(32)20-28)9-5-3-2-4-8-18-29)16-14-22-12-13-25(31)27(19-22)33-24-10-6-7-11-24/h12-13,19,23-24,26,29,31-32H,2-11,14-18,20H2,1H3 1144.0;908.0;1144.0;696.0;696.0;1056.0 2 112.0484:C([C])(=O)OC([C])([C])[C];125.0557:[c]1[c]c([C])[c]c(c1[O])[O];126.0657:[C]([C])C([C])([C])OC([C])=O;156.0754:[C]1[C][C][C]([C][C]1OC([C])=O)[O];170.091:[C]1[C][C]([C])[C]([C][C]1OC([C])=O)[O];301.1429:[C]1[C][C][C]([C]1)Oc2[c]c([c][c][c]2)[C][C][C]([C][C][O])OC([C])=O 476.313789128 CNP0389537 C28H44O6 112.0484:[C6H9O2-H]+;125.0557:[C7H6O2+2H]+H+;126.0657:[C7H11O2-H]+;156.0754:[C8H12O3]+;170.091:[C9H14O3]+;301.1429:[C18H21O4]+ UHFFFAOYSA FVNPJRXSLLOWSE 140.91382566794377 112.0484_999.0;125.0557_858.5;126.0657_842.9;156.0754_811.7;170.091_718.0;301.1429_874.1 6 11 1264 1264_CNP0389537 0.6302795135948376 0.5063031618121127 InChI=1S/C28H44O6/c1-10-18(3)26(31)34-25-24(33-21(6)29)20(5)27(7,15-14-17(2)16-23(30)32-9)22-13-11-12-19(4)28(22,25)8/h10,12,17,20,22,24-25H,11,13-16H2,1-9H3 696.0;1056.0;1056.0;1056.0;1244.0 2 112.0484:[C]([C])=C([C])C(=O)O[C];125.0557:[C]([C])=C([C])C(=O)O[C][C];126.0657:[C]([C])=C([C])C(=O)O[C][C];170.091:[C]([C])=C([C])C(=O)O[C][C]([C][C])[O];351.1709:[C]([C][C]([C])[C]C(=O)O[C])[C]([C])[C]([C])[C]([C]OC(C([C])=[C])=O)OC([C])=O 476.313789128 CNP0316691 C28H44O6 112.0484:[C6H8O2]+;125.0557:[C7H9O2]+;126.0657:[C7H9O2]+H+;170.091:[C9H13O3]+H+;351.1709:[C19H29O6-2H]+ UHFFFAOYSA OVYJNAOQXYCQCY 137.9468373191256 112.0484_999.0;125.0557_858.5;126.0657_842.9;170.091_718.0;351.1709_999.0 5 11 1264 1264_CNP0316691 1.0 0.4074272497269768 InChI=1S/C28H44O6/c1-17(2)12-23(31)34-21-13-18-19(33-24(32)15-22(29)30)14-20-25(3,4)8-7-9-27(20,6)28(18)11-10-26(21,5)16-28/h17-21H,7-16H2,1-6H3,(H,29,30) 1144.0;796.0 2 112.0484:[C]([C])[C]C(=O)O[C][C];351.1709:[C]1[C]C2([C])[C][C]1[C]([C][C]2OC([C][C]([C])[C])=O)[C]([C])OC([C]C(=O)[O])=O 476.313789128 CNP0160716 C28H44O6 112.0484:[C6H9O2-H]+;351.1709:[C19H28O6-H]+ UHFFFAOYSA KHLDBCBSYZXYCX 111.00720828269856 112.0484_999.0;351.1709_999.0 2 11 1264 1264_CNP0160716 0.6874985052257273 0.3371904051260769 InChI=1S/C28H44O6/c1-14-9-23(34-26(33)18(14)13-29)15(2)19-5-6-20-25-21(7-8-27(19,20)3)28(4)16(11-22(25)31)10-17(30)12-24(28)32/h15-17,19-25,29-32H,5-13H2,1-4H3 708.0;808.0;908.0;796.0;348.0 2 112.0484:C([C])([C])=C([C][O])[C]=O;125.0557:C=1([C])[C][C]OC(C1[C])=O;126.0657:C=1([C])[C][C]OC(C1[C])=O;156.0754:[C]=1[C][C]([C][C])OC(C1[C][O])=O;170.091:C=1([C])[C][C]([C][C])OC(C1[C][O])=O 476.313789128 CNP0375120 C28H44O6 112.0484:[C6H8O2]+;125.0557:[C7H7O2+H]+H+;126.0657:[C7H7O2+2H]+H+;156.0754:[C8H10O3+H]+H+;170.091:[C9H13O3]+H+ UHFFFAOYSA SDKCDRJQTROCMC 91.87055003768336 112.0484_999.0;125.0557_858.5;126.0657_842.9;156.0754_811.7;170.091_718.0 5 11 1264 1264_CNP0375120 0.868503402268801 0.3348496593146141 InChI=1S/C28H44O6/c1-14-22-21(34-24(14)23(31)15(2)25(3,4)32)13-28(33)18-12-20(30)19-11-16(29)7-9-26(19,5)17(18)8-10-27(22,28)6/h12,14-17,19,21-24,29,31-33H,7-11,13H2,1-6H3 1144.0;1044.0;1044.0;1256.0 2 112.0484:[C]1([C])[C][C]O[C]1[C][O];125.0557:[C]1[C][C]([C][C]([C]=O)[C]1)[O];126.0657:[C]1[C][C]([C][C]([C]=O)[C]1)[O];301.1429:[C]1[C][C]([C][C]2C([C]=C3[C]([C][C]C4([C])[C][C]([C]C34[O])[O])[C]12)=O)[O] 476.313789128 CNP0346934 C28H44O6 112.0484:[C6H9O2-H]+;125.0557:[C7H9O2]+;126.0657:[C7H9O2]+H+;301.1429:[C18H23O4-2H]+ UHFFFAOYSA YEMLNZKGKQAXTR 91.23279284789297 112.0484_999.0;125.0557_858.5;126.0657_842.9;301.1429_874.1 4 11 1264 1264_CNP0346934 0.9180163205825733 0.2815119470274834 InChI=1S/C28H44O6/c1-18(2)16-25(31)33-15-13-19(3)8-10-21-20(4)9-11-22-27(5,6)23(12-14-28(21,22)7)34-26(32)17-24(29)30/h9,13,18,21-23H,8,10-12,14-17H2,1-7H3,(H,29,30) 696.0;796.0;696.0;1156.0;1156.0 2 112.0484:[C]([C]=C([C])[C])O[C]=O;125.0557:[C]([C]=C([C])[C])OC([C])=O;126.0657:[C]([C]=C([C])[C])OC([C])=O;156.0754:[C]([C])([C]([C])[C])OC([C][C]=O)=O;170.091:[C][C][C]([C]([C])[C])OC([C][C]=O)=O 476.313789128 CNP0188496 C28H44O6 112.0484:[C6H8O2]+;125.0557:[C7H10O2-H]+;126.0657:[C7H10O2]+;156.0754:[C8H10O3+H]+H+;170.091:[C9H12O3+H]+H+ UHFFFAOYSA PTXFILVMPVEYCP 76.70045476508716 112.0484_999.0;125.0557_858.5;126.0657_842.9;156.0754_811.7;170.091_718.0 5 11 1264 1264_CNP0188496 0.9048070835255505 0.2780492292341183 InChI=1S/C28H44O6/c1-14(2)15(3)23-24(34-23)27(6,32)22-8-10-28(33)17-11-19(29)18-12-20(30)21(31)13-25(18,4)16(17)7-9-26(22,28)5/h11,14-16,18,20-24,30-33H,7-10,12-13H2,1-6H3 896.0;1244.0;1144.0;696.0;960.0 2 112.0484:[C]([C])[C]1[C]([C]([C])[O])O1;125.0557:[C]([C])[C]1[C](C([C])([C])[O])O1;126.0657:[C]([C])[C]1[C](C([C])([C])[O])O1;156.0754:[C]1([C][C]([C]([C][C]1[C])[O])[O])[C]=O;170.091:[C]1([C][C]([C]([C][C]1[C])[O])[O])C([C])=O 476.313789128 CNP0173954 C28H44O6 112.0484:[C6H10O2-2H]+;125.0557:[C7H11O2-2H]+;126.0657:[C7H11O2-H]+;156.0754:[C8H12O3]+;170.091:[C9H13O3]+H+ UHFFFAOYSA XOSHHFGXQBEREG 75.7570062461924 112.0484_999.0;125.0557_858.5;126.0657_842.9;156.0754_811.7;170.091_718.0 5 11 1264 1264_CNP0173954 0.8974502574451363 0.2780492292341183 InChI=1S/C28H44O6/c1-15(2)16(3)11-24(32)27(6,33)23-8-10-28(34)18-12-20(29)19-13-21(30)22(31)14-25(19,4)17(18)7-9-26(23,28)5/h12,15,17,19,21-24,30-34H,3,7-11,13-14H2,1-2,4-6H3 896.0;1244.0;1144.0;696.0;960.0 2 112.0484:[C](=[C])[C][C]([C]([C])[O])[O];125.0557:[C](=[C])[C][C](C([C])([C])[O])[O];126.0657:[C](=[C])[C][C](C([C])([C])[O])[O];156.0754:[C]1([C][C]([C]([C][C]1[C])[O])[O])[C]=O;170.091:[C]1([C][C]([C]([C][C]1[C])[O])[O])C([C])=O 476.313789128 CNP0276692 C28H44O6 112.0484:[C6H10O2-2H]+;125.0557:[C7H11O2-2H]+;126.0657:[C7H11O2-H]+;156.0754:[C8H12O3]+;170.091:[C9H13O3]+H+ UHFFFAOYSA OQDKHYZVFZGSRC 75.7570062461924 112.0484_999.0;125.0557_858.5;126.0657_842.9;156.0754_811.7;170.091_718.0 5 11 1264 1264_CNP0276692 0.7694802718238867 0.2725379711035638 InChI=1S/C28H44O6/c1-23(2)10-9-22(34-23)27(6,32)20-8-12-28(33)17-13-21(31)26(5)15-19(30)18(29)14-25(26,4)16(17)7-11-24(20,28)3/h13,16,18-20,22,29-30,32-33H,7-12,14-15H2,1-6H3 1492.0;1244.0;896.0;1044.0;696.0 2 112.0484:[C]([C])[C]([C]=[C][C]=O)[O];125.0557:[C]1([C][C][C]([C])[C][C]1[O])[O];126.0657:[C]1[C][C]([C]([C])[O])O[C]1[C];156.0754:[C]1([C][C]C([C])([C][C]1[O])[C]=O)[O];170.091:[C]1([C][C]([C])C([C])([C][C]1[O])[C]=O)[O] 476.313789128 CNP0408955 C28H44O6 112.0484:[C6H6O2+H]+H+;125.0557:[C7H11O2-2H]+;126.0657:[C7H12O2-2H]+;156.0754:[C8H11O3]+H+;170.091:[C9H14O3]+ UHFFFAOYSA KICMRZXHSKPALS 74.25541453967756 112.0484_999.0;125.0557_858.5;126.0657_842.9;156.0754_811.7;170.091_718.0 5 11 1264 1264_CNP0408955 0.8670422031018263 0.2688822053352345 InChI=1S/C28H44O6/c1-15-14-34-23(16(15)2)24(31)27(5,32)22-8-11-28(33)19-13-21(30)20-12-17(29)6-9-25(20,3)18(19)7-10-26(22,28)4/h13,15-18,20,22-24,29,31-33H,6-12,14H2,1-5H3 896.0;1044.0;1044.0;896.0;1144.0 2 112.0484:[C]1[C]O[C]([C]1[C])[C][O];125.0557:[C]1[C][C]([C][C]([C]=O)[C]1)[O];126.0657:[C]1[C][C]([C][C]([C]=O)[C]1)[O];156.0754:[C]1[C]O[C]([C]1[C])[C]([C]([C])[O])[O];170.091:[C]1[C]O[C]([C]1[C])[C](C([C])([C])[O])[O] 476.313789128 CNP0414568 C28H44O6 112.0484:[C6H10O2-2H]+;125.0557:[C7H9O2]+;126.0657:[C7H9O2]+H+;156.0754:[C8H14O3-2H]+;170.091:[C9H15O3-H]+ UHFFFAOYSA FBQJWZJYUOWAOR 73.25936836861356 112.0484_999.0;125.0557_858.5;126.0657_842.9;156.0754_811.7;170.091_718.0 5 11 1264 1264_CNP0414568 0.8827270522395235 0.2688822053352345 InChI=1S/C28H44O6/c1-15(2)26(5,31)22-23(34-22)27(6,32)21-9-12-28(33)18-14-20(30)19-13-16(29)7-10-24(19,3)17(18)8-11-25(21,28)4/h14-17,19,21-23,29,31-33H,7-13H2,1-6H3 896.0;1044.0;1044.0;896.0;1144.0 2 112.0484:[C]([C])C([C])([C]1[C]O1)[O];125.0557:[C]1[C][C]([C][C]([C]=O)[C]1)[O];126.0657:[C]1[C][C]([C][C]([C]=O)[C]1)[O];156.0754:[C]([C])C([C])([C]1[C]([C]([C])[O])O1)[O];170.091:[C]([C])C([C])([C]1[C](C([C])([C])[O])O1)[O] 476.313789128 CNP0416388 C28H44O6 112.0484:[C6H10O2-2H]+;125.0557:[C7H9O2]+;126.0657:[C7H9O2]+H+;156.0754:[C8H14O3-2H]+;170.091:[C9H15O3-H]+ UHFFFAOYSA HWKATTPWOQQTHS 73.25936836861356 112.0484_999.0;125.0557_858.5;126.0657_842.9;156.0754_811.7;170.091_718.0 5 11 1264 1264_CNP0416388 0.8880502526599234 0.2675502875209932 InChI=1S/C28H44O6/c1-14-11-28(34-24(14,2)3)27(6,32)22-20(33-28)10-18-17-8-7-16-9-15(23(30)31)12-25(16,4)21(17)19(29)13-26(18,22)5/h14-22,29,32H,7-13H2,1-6H3,(H,30,31) 1044.0;796.0;696.0;1156.0;1392.0 2 112.0484:[C]1([C][C][C][C]1)C(=O)[O];125.0557:[C]1([C][C][C]([C])[C]1)C(=O)[O];126.0657:[C]1([C][C][C]([C])[C]1)C(=O)[O];156.0754:[C]1[C]C([C]([C])[O])([O])OC1([C])[C];170.091:[C]1([C][C]C([C])([C]1)[C][C][O])C(=O)[O] 476.313789128 CNP0160501 C28H44O6 112.0484:[C6H7O2]+H+;125.0557:[C7H10O2-H]+;126.0657:[C7H10O2]+;156.0754:[C8H13O3-H]+;170.091:[C9H13O3]+H+ UHFFFAOYSA IKUDQPFFVCXXCD 72.8964754145463 112.0484_999.0;125.0557_858.5;126.0657_842.9;156.0754_811.7;170.091_718.0 5 11 1264 1264_CNP0160501 0.6544249879136119 0.2483915352629808 InChI=1S/C28H44O6/c1-15(2)28(32)14-27(34-26(28,5)31)13-20-22(33-27)12-19-23-18(7-9-25(19,20)4)24(3)8-6-17(29)10-16(24)11-21(23)30/h15-20,22-23,29,31-32H,6-14H2,1-5H3 1268.0;1492.0;1268.0;1068.0;1068.0 2 112.0484:[C]([C])([C])[C]([C]([C])[O])[O];125.0557:[C]([C][C]([C])[O])[C]C([C])=O;126.0657:[C]([C])([C])C([C])([C]([C])[O])[O];156.0754:[C]([C])([C])C1([C][C]([O])O[C]1[C])[O];170.091:[C]([C])([C])C1([C]C([C])([O])O[C]1[C])[O] 476.3137891279999 CNP0358302 C28H44O6 112.0484:[C6H10O2-2H]+;125.0557:[C7H10O2-H]+;126.0657:[C7H12O2-2H]+;156.0754:[C8H12O3]+;170.091:[C9H14O3]+ UHFFFAOYSA YLCFEFNNOREETN 67.67650153266437 112.0484_999.0;125.0557_858.5;126.0657_842.9;156.0754_811.7;170.091_718.0 5 11 1264 1264_CNP0358302 0.6152939472359308 0.2441052636380714 InChI=1S/C28H44O6/c1-17(29)32-16-23(34-19(3)31)15-21-7-9-25-24-8-6-20-14-22(33-18(2)30)10-12-27(20,4)26(24)11-13-28(21,25)5/h20-26H,6-16H2,1-5H3 1144.0;1244.0;1144.0;1156.0;1439.0 2 112.0484:C([C])(=O)O[C][C][C][C];125.0557:[C][C][C][C][C]OC([C])=O;126.0657:[C][C][C][C][C]OC([C])=O;156.0754:[C][C][C][C][C]([C][O])OC([C])=O;170.091:[C]([C])O[C][C]([C][C][C])OC([C])=O 476.313789128 CNP0385801 C28H44O6 112.0484:[C6H9O2-H]+;125.0557:[C7H11O2-2H]+;126.0657:[C7H11O2-H]+;156.0754:[C8H13O3-H]+;170.091:[C9H14O3]+ UHFFFAOYSA BOYQPOFEDKDDIM 66.50866838615447 112.0484_999.0;125.0557_858.5;126.0657_842.9;156.0754_811.7;170.091_718.0 5 11 1264 1264_CNP0385801 0.5815490818905792 0.1896749510716498 InChI=1S/C28H44O6/c1-15-11-23(32)27(6,34-24(15,2)3)22-8-10-28(33)17-12-19(29)18-13-20(30)21(31)14-25(18,4)16(17)7-9-26(22,28)5/h12,15-16,18,20-23,30-33H,7-11,13-14H2,1-6H3 1144.0;696.0;960.0 2 112.0484:[C]1[C][C]([C]([C][C]1)[O])[O];156.0754:[C]1([C][C]([C]([C][C]1[C])[O])[O])[C]=O;170.091:[C]1([C][C]([C]([C][C]1[C])[O])[O])C([C])=O 476.3137891279999 CNP0234971 C28H44O6 112.0484:[C6H9O2-H]+;156.0754:[C8H12O3]+;170.091:[C9H13O3]+H+ UHFFFAOYSA NDYZFUAVUBZOEK 51.678641558046905 112.0484_999.0;156.0754_811.7;170.091_718.0 3 11 1264 1264_CNP0234971 0.8296890156871711 0.183782589645601 InChI=1S/C28H44O6/c1-15(8-9-22(33)34-7)16-12-21(32)28(6)24-17(29)13-19-25(2,3)20(31)10-11-26(19,4)23(24)18(30)14-27(16,28)5/h15-17,19-21,29,31-32H,8-14H2,1-7H3 1144.0;1244.0;1144.0;1144.0 2 112.0484:[C]([C][C][C])C(=O)O[C];125.0557:[C]([C][C][C][C])C(=O)O[C];126.0657:[C]([C][C][C][C])C(=O)O[C];156.0754:[C]([C][C][C][C][C][O])C(=O)O[C] 476.313789128 CNP0322445 C28H44O6 112.0484:[C6H9O2-H]+;125.0557:[C7H11O2-2H]+;126.0657:[C7H11O2-H]+;156.0754:[C8H13O3-H]+ UHFFFAOYSA PQDHZHNZOGGMSA 50.073214840671824 112.0484_999.0;125.0557_858.5;126.0657_842.9;156.0754_811.7 4 11 1264 1264_CNP0322445 0.7599491871714055 0.1218102351732757 InChI=1S/C28H44O6/c1-16(6-11-26(31)32)22-9-10-23-21-8-7-19-14-20(33-17(2)29)12-13-27(19,4)24(21)15-25(28(22,23)5)34-18(3)30/h16,19-25H,6-15H2,1-5H3,(H,31,32) 1144.0;1244.0;1144.0 2 112.0484:[C]([C][C][C][C])C(=O)[O];125.0557:[C][C][C][C][C][C]C(=O)[O];126.0657:[C][C][C][C][C][C]C(=O)[O] 476.3137891279999 CNP0197651 C28H44O6 112.0484:[C6H9O2-H]+;125.0557:[C7H11O2-2H]+;126.0657:[C7H11O2-H]+ UHFFFAOYSA LUOPZKZFPIQXAL 33.188291052956046 112.0484_999.0;125.0557_858.5;126.0657_842.9 3 11 1264 1264_CNP0197651 0.534768581098869 0.0 InChI=1S/C28H44O6/c1-2-3-7-13-25(30)17-16-24(18-22-11-10-14-26(31)19-22)23(20-27(32)21-29)12-8-5-4-6-9-15-28(33)34/h10-11,14,16-17,19,25,27,29-32H,2-9,12-13,15,18,20-21H2,1H3,(H,33,34) 2 476.3137891279999 CNP0189639 C28H44O6 UHFFFAOYSA XRCWKFUNHPNUCU 0.0 0 11 1264 1264_CNP0189639 0.3677652957820672 1.0 InChI=1S/C30H48O7/c1-7-8-9-10-11-22(17-32)14-18(2)25(33)21(5)28(35)36-24-13-12-20(4)29(6)15-23(19(3)16-31)26(34)27-30(24,29)37-27/h14,20-22,24-25,27,31-33H,7-13,15-17H2,1-6H3 908.0;708.0;708.0;1044.0;1044.0;808.0;708.0;1256.0;348.0 2 109.1009:[C]([C])[C][C][C][C][C][C];126.0649:C([C])(=[C])[C]([C]([C])[C]=O)[O];143.0703:C([C])(=[C])[C]([C]([C])C(=O)[O])[O];155.0671:C([C])(=[C])[C]([C]([C])C(=O)O[C])[O];156.0751:C([C])(=[C])[C]([C]([C])C(=O)O[C])[O];169.0842:C([C])(=[C][C][C][O])[C]([C]([C])[C]=O)[O];243.1613:[C]([C])[C][C][C]([C]=C([C])[C]([C]([C])C(=O)[O])[O])[C][O];297.241:[C]([C])[C][C][C][C][C]([C]=C([C])[C]([C]([C])C(=O)O[C][C][C])[O])[C];435.2399:[C]1[C][C]([C])C2([C])[C]C(=C([C])[C][O])C([C]3C2([C]1OC([C]([C])[C](C([C])=[C][C][C][O])[O])=O)O3)=O 520.340003876 CNP0270608 C30H48O7 109.1009:[C8H15-2H]+;126.0649:[C7H10O2]+;143.0703:[C7H10O3]+H+;155.0671:[C8H11O3]+;156.0751:[C8H11O3]+H+;169.0842:[C9H14O3-H]+;243.1613:[C13H22O4]+H+;297.241:[C18H30O3+2H]+H+;435.2399:[C24H35O7]+ UHFFFAOYSA IXRROYUXUCVNJP 299.3321934614578 109.1009_508.6;126.0649_390.5;143.0703_408.7;155.0671_699.3;156.0751_581.2;169.0842_408.7;243.1613_517.7;297.241_999.0;435.2399_717.5 9 10 1267 1267_CNP0270608 0.9121512386045909 1.0 InChI=1S/C30H48O7/c1-7-8-9-10-11-22(16-31)14-18(2)25(32)21(5)26(33)36-24-13-12-20(4)28(6)15-23-19(3)17-35-30(23,34)27-29(24,28)37-27/h14,20-25,27,31-32,34H,3,7-13,15-17H2,1-2,4-6H3 908.0;708.0;708.0;1044.0;1044.0;808.0;708.0;1256.0;348.0 2 109.1009:[C]([C])[C][C][C][C][C][C];126.0649:C([C])(=[C])[C]([C]([C])[C]=O)[O];143.0703:C([C])(=[C])[C]([C]([C])C(=O)[O])[O];155.0671:C([C])(=[C])[C]([C]([C])C(=O)O[C])[O];156.0751:C([C])(=[C])[C]([C]([C])C(=O)O[C])[O];169.0842:C([C])(=[C][C][C][O])[C]([C]([C])[C]=O)[O];243.1613:[C]([C])[C][C][C]([C]=C([C])[C]([C]([C])C(=O)[O])[O])[C][O];297.241:[C]([C])[C][C][C][C][C]([C]=C([C])[C]([C]([C])C(=O)O[C][C][C])[O])[C];435.2399:[C]1[C][C]([C])C2([C])[C][C]3C(=[C])[C]OC3([C]4C2([C]1OC([C]([C])[C](C([C])=[C][C][C][O])[O])=O)O4)[O] 520.340003876 CNP0319619 C30H48O7 109.1009:[C8H15-2H]+;126.0649:[C7H10O2]+;143.0703:[C7H10O3]+H+;155.0671:[C8H11O3]+;156.0751:[C8H11O3]+H+;169.0842:[C9H14O3-H]+;243.1613:[C13H22O4]+H+;297.241:[C18H30O3+2H]+H+;435.2399:[C24H35O7]+ UHFFFAOYSA KCXXIPPRZXVLRU 299.3321934614578 109.1009_508.6;126.0649_390.5;143.0703_408.7;155.0671_699.3;156.0751_581.2;169.0842_408.7;243.1613_517.7;297.241_999.0;435.2399_717.5 9 10 1267 1267_CNP0319619 0.9576147519819351 0.9885874110794846 InChI=1S/C26H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)32-23-25(28)24-34-35(30,31)33-22-21-27(2,3)4/h9-10,12-13,25,28H,5-8,11,14-24H2,1-4H3/p+1 696.0;896.0;796.0;840.0;896.0;435.0;683.0;896.0;460.0 2 109.1009:[C]([C])[C][C]=[C][C][C]=[C];126.0649:[C]([C])[C][C][C]C(=O)O[C];143.0703:[C]([C])[C][C]C(=O)O[C][C][O];155.0671:[C]([C][N+]([C])[C])O[P](=O)[O];156.0751:[C]([C])[C][C][C]C(=O)O[C][C][O];169.0842:[C]([C][N+]([C])([C])[C])O[P](=O)[O];243.1613:[C](=[C])[C][C][C][C][C][C][C]C(=O)O[C][C]([C][O])[O];297.241:[C]([C])[C][C]=[C][C][C]=[C][C][C][C][C][C][C][C]C(=O)O[C][C][O];435.2399:[C]([C])[C][C][C][C]=[C][C][C]=[C][C][C][C][C][C][C][C]C(=O)O[C][C]([C]OP(=O)([O])[O])[O] 520.33976602209 CNP0012462 C26H51NO7P+ 109.1009:[C8H12]+H+;126.0649:[C7H12O2-2H]+;143.0703:[C7H12O3-H]+;155.0671:[C4H11NO3P+2H]+H+;156.0751:[C8H14O3-2H]+;169.0842:[C5H14NO3P+H]+H+;243.1613:[C13H22O4]+H+;297.241:[C18H30O3+2H]+H+;435.2399:[C21H38O7P+H]+H+ UHFFFAOYSA SPJFYYJXNPEZDW 295.916038186806 109.1009_508.6;126.0649_390.5;143.0703_408.7;155.0671_699.3;156.0751_581.2;169.0842_408.7;243.1613_517.7;297.241_999.0;435.2399_717.5 9 10 1267 1267_CNP0012462 0.7135326361632869 0.946505628977111 InChI=1S/C30H48O7/c1-7-8-9-10-11-12-25(33)37-24-15-22(32)17(2)14-23-27-26-21(13-18(3)28(27)35-20(5)31)19(4)16-34-30(24,6)29(26)36-23/h14,18-19,21-24,26-29,32H,7-13,15-16H2,1-6H3 1303.0;908.0;1044.0;1044.0;1044.0;1044.0;1404.0;1392.0;348.0 2 109.1009:[C]([C])[C][C][C][C][C][C];126.0649:[C]([C])[C][C][C][C]C(=O)[O];143.0703:[C]([C])[C]C(=O)O[C][C][C][O];155.0671:C([C])(=[C])[C]([C][C]OC([C])=O)[O];156.0751:C([C])(=[C])[C]([C][C]OC([C])=O)[O];169.0842:[C]([C])C(=O)O[C][C][C](C([C])=[C])[O];243.1613:[C]([C])[C][C][C][C][C]C(=O)O[C]C([C])([C][O])O[C];297.241:[C]([C])[C][C][C][C][C]C(=O)O[C][C]([C])O[C][C]([C])[C][C][C][C];435.2399:C1([C])=[C][C]2[C]3[C]4[C]([C][C]([C])[C]3OC([C])=O)[C]([C])[C]OC([C])([C]([C][C]1[O])OC([C])=O)[C]4O2 520.340003876 CNP0433185 C30H48O7 109.1009:[C8H15-2H]+;126.0649:[C7H12O2-2H]+;143.0703:[C7H11O3]+;155.0671:[C8H11O3]+;156.0751:[C8H11O3]+H+;169.0842:[C9H13O3]+;243.1613:[C13H22O4]+H+;297.241:[C18H32O3]+H+;435.2399:[C24H35O7]+ UHFFFAOYSA QLCBZTMUCJFRTQ 283.3196060453354 109.1009_508.6;126.0649_390.5;143.0703_408.7;155.0671_699.3;156.0751_581.2;169.0842_408.7;243.1613_517.7;297.241_999.0;435.2399_717.5 9 10 1267 1267_CNP0433185 0.9553006645505553 0.946505628977111 InChI=1S/C30H48O7/c1-7-8-9-10-11-12-25(33)37-24-15-22(32)17(2)14-23-27-26-21(13-18(3)28(27)35-20(5)31)19(4)16-34-30(24,6)29(26)36-23/h18-19,21-24,26-29,32H,2,7-16H2,1,3-6H3 1303.0;908.0;1044.0;1044.0;1044.0;1044.0;1404.0;1392.0;348.0 2 109.1009:[C]([C])[C][C][C][C][C][C];126.0649:[C]([C])[C][C][C][C]C(=O)[O];143.0703:[C]([C])[C]C(=O)O[C][C][C][O];155.0671:[C]([C])C(=O)O[C][C][C]([C]=[C])[O];156.0751:[C]([C])C(=O)O[C][C][C]([C]=[C])[O];169.0842:[C]([C])[C]C(=O)O[C][C][C]([C]=[C])[O];243.1613:[C]([C])[C][C][C][C][C]C(=O)O[C]([C][C][O])[C]([C])[O];297.241:[C]([C])[C][C][C][C][C]C(=O)O[C][C]([C])O[C][C]([C])[C][C][C][C];435.2399:C1(=[C])[C][C]2[C]3[C]4[C]([C][C]([C])[C]3OC([C])=O)[C]([C])[C]OC([C])([C]([C][C]1[O])OC([C])=O)[C]4O2 520.340003876 CNP0436740 C30H48O7 109.1009:[C8H15-2H]+;126.0649:[C7H12O2-2H]+;143.0703:[C7H11O3]+;155.0671:[C8H11O3]+;156.0751:[C8H11O3]+H+;169.0842:[C9H13O3]+;243.1613:[C13H23O4]+;297.241:[C18H32O3]+H+;435.2399:[C24H35O7]+ UHFFFAOYSA ZVORBLAOXAGZMU 283.3196060453354 109.1009_508.6;126.0649_390.5;143.0703_408.7;155.0671_699.3;156.0751_581.2;169.0842_408.7;243.1613_517.7;297.241_999.0;435.2399_717.5 9 10 1267 1267_CNP0436740 0.9402917737800625 0.9379661850319384 InChI=1S/C30H48O7/c1-7-8-9-10-11-22(32)29(33)37-27-18(3)15-21-19(4)16-34-30(6)24(35-20(5)31)13-12-17(2)14-23-26(27)25(21)28(30)36-23/h18-19,21-28,32H,2,7-16H2,1,3-6H3 1504.0;696.0;808.0;1244.0;1144.0;1244.0;1404.0;1504.0;348.0 2 109.1009:[C]([C])[C][C]([C]([C])[C])[C];126.0649:[C]([C][C]=[C])[C]OC([C])=O;143.0703:[C]([C])[C][C][C][C](C(=O)[O])[O];155.0671:[C]([C])[C][C][C][C](C(=O)O[C])[O];156.0751:[C]([C])[C][C][C][C](C(=O)O[C])[O];169.0842:[C]([C])[C][C][C](C(=O)O[C][C][C])[O];243.1613:[C]([C])[C][C][C][C][C](C(=O)O[C]([C][C])[C][C][O])[O];297.241:[C]([C])[C][C][C][C][C](C(=O)O[C]1[C]([C])[C][C]([C]([C])[C])[C][C]1)[O];435.2399:[C]1[C]C(=[C])[C][C]2[C]3[C]4[C]([C][C]([C])[C]3OC([C][O])=O)[C]([C])[C]OC([C])([C]1OC([C])=O)[C]4O2 520.340003876 CNP0132024 C30H48O7 109.1009:[C8H14-H]+;126.0649:[C7H10O2]+;143.0703:[C7H12O3-H]+;155.0671:[C8H13O3-2H]+;156.0751:[C8H13O3-H]+;169.0842:[C9H15O3-2H]+;243.1613:[C13H22O4]+H+;297.241:[C18H31O3+H]+H+;435.2399:[C24H35O7]+ UHFFFAOYSA OJXCHKWDESBHLR 280.76347555828573 109.1009_508.6;126.0649_390.5;143.0703_408.7;155.0671_699.3;156.0751_581.2;169.0842_408.7;243.1613_517.7;297.241_999.0;435.2399_717.5 9 10 1267 1267_CNP0132024 0.9241949382172883 0.8056823465374277 InChI=1S/C30H48O7/c1-16(2)8-9-24-29(7,37-26(3,4)36-24)23-10-11-30(35)18-13-19(31)17-12-20(32)21(33)14-27(17,5)25(18)22(34)15-28(23,30)6/h13,16-17,20-25,32-35H,8-12,14-15H2,1-7H3 1268.0;896.0;1144.0;796.0;696.0;960.0;696.0;696.0 2 109.1009:[C]([C][C]([C])[C])[C][C][C];126.0649:[C]1([C])[C]([C])OC([C])([C])O1;143.0703:[C]1([C][C]([C]([C][C]1)[O])[O])[C]=O;155.0671:[C]1([C][C]([C]([C][C]1[C])[O])[O])[C]=O;156.0751:[C]1([C][C]([C]([C][C]1[C])[O])[O])[C]=O;169.0842:[C]1([C][C]([C]([C][C]1[C])[O])[O])C([C])=O;297.241:[C]([C][C]([C])[C])[C]1C([C])([C]2[C][C][C](C2([C])[C])[O])OC([C])([C])O1;435.2399:[C]1[C][C](C2([C])[C][C]([C]3C(=[C]C([C]4[C][C]([C]([C]C43[C])[O])[O])=O)C12[O])[O])C5([C])[C]O[C]([C])O5 520.340003876 CNP0381673 C30H48O7 109.1009:[C8H15-2H]+;126.0649:[C7H12O2-2H]+;143.0703:[C7H9O3+H]+H+;155.0671:[C8H12O3-H]+;156.0751:[C8H12O3]+;169.0842:[C9H13O3]+;297.241:[C18H32O3]+H+;435.2399:[C24H34O7]+H+ UHFFFAOYSA HNFIAGLFDMBJTE 241.16666402222256 109.1009_508.6;126.0649_390.5;143.0703_408.7;155.0671_699.3;156.0751_581.2;169.0842_408.7;297.241_999.0;435.2399_717.5 8 10 1267 1267_CNP0381673 1.0 0.7748380166687566 InChI=1S/C30H48O7/c1-10-18(4)26(33)36-17-30-16-23(37-27(34)19(5)11-2)25(32)28(7,8)24(30)15-22(31)20(6)21(30)13-14-29(9,35)12-3/h11-12,18,21-25,31-32,35H,3,6,10,13-17H2,1-2,4-5,7-9H3 696.0;696.0;796.0;696.0;1044.0;1492.0;1592.0;796.0 2 126.0649:[C]([C])=C([C])C(=O)O[C][C];143.0703:[C]([C])=C([C])C(=O)O[C][C][O];155.0671:[C]([C])=C([C])C(=O)O[C]([C])[C][O];156.0751:[C]([C])=C([C])C(=O)O[C]([C])[C][O];169.0842:C([C])(=[C])C(=O)O[C][C]([C]([C])[C])[O];243.1613:[C]([C])=C([C])C(=O)O[C][C](C([C])([C])[C][C][C][O])[O];297.241:[C]([C])[C]([C])C(=O)O[C][C]([C][C][C]C([C])([C]=[C])[O])[C][C]([C])[C];435.2399:[C](=[C])C([C])([C][C][C]1C(=[C])[C]([C][C]2C([C])([C])[C]([C]([C]C12[C]OC([C][C])=O)O[C]=O)[O])[O])[O] 520.340003876 CNP0391865 C30H48O7 126.0649:[C7H10O2]+;143.0703:[C7H10O3]+H+;155.0671:[C8H12O3-H]+;156.0751:[C8H12O3]+;169.0842:[C9H13O3]+;243.1613:[C13H21O4+H]+H+;297.241:[C18H30O3+2H]+H+;435.2399:[C24H36O7-H]+ UHFFFAOYSA KXHZCFPKKKKXCN 231.9339631067845 126.0649_390.5;143.0703_408.7;155.0671_699.3;156.0751_581.2;169.0842_408.7;243.1613_517.7;297.241_999.0;435.2399_717.5 8 10 1267 1267_CNP0391865 0.8667631983279286 0.7491074215518959 InChI=1S/C30H48O7/c1-19-16-25-11-8-12-26(32)23(5)22(4)17-28(33)36-27(14-13-20(2)24(6)31)21(3)10-9-15-29(7,34)30(35,18-19)37-25/h8-9,12,15,17,20-21,23-27,31-32,34-35H,1,10-11,13-14,16,18H2,2-7H3 1056.0;696.0;708.0;796.0;696.0;708.0;1144.0;1516.0;1244.0 2 109.1009:[C]([C]=[C])[C]([C])[C][C][C];126.0649:C1(=[C])[C][C]([C])O[C]([C]1)[O];143.0703:C([C])(=[C]C(=O)[O])[C]([C])[C][O];155.0671:C1(=[C])[C][C]OC([C]1)([C]([C])[O])[O];156.0751:C1(=[C])[C][C]OC([C]1)([C]([C])[O])[O];169.0842:[C](=[C])[C]([C]([C])C([C])=[C]C(=O)[O])[O];243.1613:[C]([C][C][C]([C])[O])[C]OC([C]=C([C])[C]([C])[C][O])=O;297.241:[C]([C]=[C]C([C])([C]([C][C]=[C])[O])[O])[C]([C])[C][C][C][C]([C])[C]([C])[O];435.2399:[C]([C]=[C]C([C])(C1([C]C(=[C])[C][C]([C][C]=[C][C][O])O1)[O])[O])[C]([C])[C]([C][C][C][C]([C])[O])O[C]=O 520.340003876 CNP0115571 C30H48O7 109.1009:[C8H13]+;126.0649:[C7H10O2]+;143.0703:[C7H10O3]+H+;155.0671:[C8H12O3-H]+;156.0751:[C8H12O3]+;169.0842:[C9H12O3]+H+;243.1613:[C13H21O4+H]+H+;297.241:[C18H31O3+H]+H+;435.2399:[C24H37O7-2H]+ UHFFFAOYSA BTUZAAZFJXYEDV 224.2319676313859 109.1009_508.6;126.0649_390.5;143.0703_408.7;155.0671_699.3;156.0751_581.2;169.0842_408.7;243.1613_517.7;297.241_999.0;435.2399_717.5 9 10 1267 1267_CNP0115571 0.7698523499268869 0.7273129798754442 InChI=1S/C30H48O7/c1-25(2)12-13-30(24(36)37)18(31)14-28(6)15(19(30)21(25)33)8-9-17-27(28,5)11-10-16-26(3,4)22(34)20(32)23(35)29(16,17)7/h8,16-23,31-35H,9-14H2,1-7H3,(H,36,37) 1492.0;1492.0;1392.0;1044.0;1044.0;796.0;1492.0;1492.0;1044.0 2 109.1009:[C]([C][C][C]([C])[C])[C][C];126.0649:[C]([C][C]([C])[C])[C]C(=O)[O];143.0703:[C]([C][C][C])([C]([C])C(=O)[O])[O];155.0671:[C]1[C][C]([C])[C]([C][C]1C(=O)[O])[O];156.0751:[C]1[C][C]([C])[C]([C][C]1C(=O)[O])[O];169.0842:[C]1[C]C([C])([C])[C]([C][C]1C(=O)[O])[O];243.1613:[C]1[C]C([C])([C])[C]([C]C1([C]([C][C][C])[O])C(=O)[O])[O];297.241:[C]1([C])C([C])([C])[C]([C]([C](C1([C])[C]([C])C([C])([C])[C]([C])[C])[O])[O])[O];435.2399:[C]1[C]=C2[C]([C][O])[C]([C]([C]C2([C])C3([C])[C][C][C]4[C]([C])[C]([C]([C](C4([C])[C]13)[O])[O])[O])[O])C(=O)[O] 520.3400038759999 CNP0132036 C30H48O7 109.1009:[C8H14-H]+;126.0649:[C7H11O2-H]+;143.0703:[C7H10O3]+H+;155.0671:[C8H11O3]+;156.0751:[C8H11O3]+H+;169.0842:[C9H14O3-H]+;243.1613:[C13H21O4+H]+H+;297.241:[C18H31O3+H]+H+;435.2399:[C24H35O7]+ UHFFFAOYSA XXPNPMLVHWOJCT 217.70818959910585 109.1009_508.6;126.0649_390.5;143.0703_408.7;155.0671_699.3;156.0751_581.2;169.0842_408.7;243.1613_517.7;297.241_999.0;435.2399_717.5 9 10 1267 1267_CNP0132036 0.9866491963402895 0.712770029125284 InChI=1S/C30H48O7/c1-7-9-11-26(34)36-23-18-21(4)22(14-13-20(3)17-25(32)33)29(5)16-15-24(30(6,19-31)28(23)29)37-27(35)12-10-8-2/h17,23-24,28,31H,7-16,18-19H2,1-6H3,(H,32,33) 1244.0;960.0;1044.0;1244.0;1144.0;1244.0;1520.0;696.0 2 109.1009:[C]([C]C([C])=[C])[C]=[C][C];126.0649:[C]([C]C([C])=[C]C(=O)[O])[C];143.0703:[C]([C])C(=O)O[C][C]([C])[C][O];155.0671:[C]([C])[C]C(=O)O[C][C]([C])[C][O];156.0751:[C]([C])[C]C(=O)O[C][C]([C])[C][O];169.0842:[C]([C])[C]C(=O)O[C]([C])[C]([C])[C][O];297.241:[C]([C])[C][C]C(=O)O[C]1[C][C][C]([C])[C]([C][C][C][C])C1([C])[C][O];435.2399:[C]([C])C(=O)O[C]1[C]C([C])=C([C][C]C([C])=[C]C(=O)[O])C2([C])[C][C][C](C([C])([C][O])[C]12)O[C]=O 520.340003876 CNP0055312 C30H48O7 109.1009:[C8H10+2H]+H+;126.0649:[C7H9O2]+H+;143.0703:[C7H11O3]+;155.0671:[C8H13O3-2H]+;156.0751:[C8H13O3-H]+;169.0842:[C9H15O3-2H]+;297.241:[C18H30O3+2H]+H+;435.2399:[C24H34O7]+H+ UHFFFAOYSA KIFKISDCXCJBAX 213.3550162516584 109.1009_508.6;126.0649_390.5;143.0703_408.7;155.0671_699.3;156.0751_581.2;169.0842_408.7;297.241_999.0;435.2399_717.5 8 10 1267 1267_CNP0055312 0.9043628145449307 0.712770029125284 InChI=1S/C30H48O7/c1-18(2)13-26(34)36-23-16-21(6)22(10-9-20(5)15-25(32)33)29(7)12-11-24(30(8,17-31)28(23)29)37-27(35)14-19(3)4/h15,18-19,23-24,28,31H,9-14,16-17H2,1-8H3,(H,32,33) 1244.0;960.0;1044.0;1244.0;1144.0;1244.0;1520.0;696.0 2 109.1009:[C]([C]C([C])=[C])[C]=[C][C];126.0649:[C]([C]C([C])=[C]C(=O)[O])[C];143.0703:[C][C][C]([C]([C])[C][O])O[C]=O;155.0671:[C]([C])[C]C(=O)O[C][C]([C])[C][O];156.0751:[C]([C])[C]C(=O)O[C][C]([C])[C][O];169.0842:[C]([C])[C]C(=O)O[C]([C])[C]([C])[C][O];297.241:[C]1[C][C](C([C])([C][O])[C]([C][C][C][C])[C]1[C])OC([C][C]([C])[C])=O;435.2399:[C]([C]C([C])=[C]C(=O)[O])C1=C([C])[C][C]([C]2C1([C])[C][C][C](C2([C])[C][O])OC([C])=O)OC([C])=O 520.340003876 CNP0272110 C30H48O7 109.1009:[C8H10+2H]+H+;126.0649:[C7H9O2]+H+;143.0703:[C7H11O3]+;155.0671:[C8H13O3-2H]+;156.0751:[C8H13O3-H]+;169.0842:[C9H15O3-2H]+;297.241:[C18H30O3+2H]+H+;435.2399:[C24H34O7]+H+ UHFFFAOYSA CSDQOTFCWULKIP 213.3550162516584 109.1009_508.6;126.0649_390.5;143.0703_408.7;155.0671_699.3;156.0751_581.2;169.0842_408.7;297.241_999.0;435.2399_717.5 8 10 1267 1267_CNP0272110 0.8935117222552057 0.7108521207539007 InChI=1S/C30H48O7/c1-10-19(3)26(33)36-21(5)30(9,35)27(34)37-22-16-28(6,7)24-14-12-20(4)23(29(24,8)17-22)13-11-18(2)15-25(31)32/h10,12,18,21-24,35H,11,13-17H2,1-9H3,(H,31,32) 1044.0;448.0;960.0;796.0;696.0;1244.0;1639.0;1520.0;1408.0 2 109.1009:[C]([C][C][C])[C]C([C])=[C];126.0649:[C]([C])=C([C])C(=O)O[C][C];143.0703:[C]([C])C(=O)O[C]([C])[C]([C])[O];155.0671:C([C])(=[C])C(=O)O[C]([C])[C]([C])[O];156.0751:C([C])(=[C])C(=O)O[C]([C])[C]([C])[O];169.0842:[C]([C][C]([C])[C])([C])OC([C]([C])[O])=O;243.1613:[C]([C])=C([C])[C]O[C]([C])C([C])(C(=O)O[C]([C])[C])[O];297.241:[C]([C][C]([C])[C]C(=O)[O])[C]C1([C])[C][C]([C]C([C])([C])[C]1[C][C])[O];435.2399:[C]([C][C]([C])[C]C(=O)[O])[C]1C([C])=[C][C][C]C1([C])[C][C]OC(C([C])([C]([C])OC([C][C])=O)[O])=O 520.340003876 CNP0253965 C30H48O7 109.1009:[C8H13]+;126.0649:[C7H11O2-H]+;143.0703:[C7H11O3]+;155.0671:[C8H12O3-H]+;156.0751:[C8H12O3]+;169.0842:[C9H15O3-2H]+;243.1613:[C13H20O4+2H]+H+;297.241:[C18H30O3+2H]+H+;435.2399:[C24H36O7-H]+ UHFFFAOYSA IEWPUDRMTVALDE 212.78092453199417 109.1009_508.6;126.0649_390.5;143.0703_408.7;155.0671_699.3;156.0751_581.2;169.0842_408.7;243.1613_517.7;297.241_999.0;435.2399_717.5 9 10 1267 1267_CNP0253965 0.8801822054262671 0.7077555258447334 InChI=1S/C30H48O7/c1-20(2)16-28(34)37-19-29(5)17-23(31)18-30(6)24(22(4)9-11-25(29)30)10-8-21(3)14-15-36-27(33)13-12-26(32)35-7/h9,14,20,23-25,31H,8,10-13,15-19H2,1-7H3 1144.0;696.0;1044.0;808.0;908.0;808.0;1244.0;1144.0;1244.0 2 109.1009:[C]1[C]=C([C])[C][C]([C])[C]1;126.0649:[C]([C]=C([C])[C])OC([C])=O;143.0703:[C]([C][C]([C])[C]OC([C])=O)[O];155.0671:[C]([C][C]=O)C(=O)O[C][C]=[C][C];156.0751:[C]([C][C]=O)C(=O)O[C][C]=[C][C];169.0842:[C]([C][C]=O)C(=O)O[C][C]=C([C])[C];173.1303:[C]([C]C([C])=[C])[C]1C([C])=[C][C][C][C]1[C];297.241:[C]([C])[C]C1([C])[C][C]([C]C([C])([C]OC([C][C]([C])[C])=O)[C]1[C])[O];435.2399:[C]([C]C([C])=[C][C]OC([C][C]C(=O)O[C])=O)[C]C1([C])[C][C]([C]C([C])([C]OC([C])=O)[C]1[C])[O] 520.340003876 CNP0118741 C30H48O7 109.1009:[C8H11+H]+H+;126.0649:[C7H10O2]+;143.0703:[C7H11O3]+;155.0671:[C8H9O3+H]+H+;156.0751:[C8H9O3+2H]+H+;169.0842:[C9H11O3+H]+H+;173.1303:[C13H19-2H]+;297.241:[C18H31O3+H]+H+;435.2399:[C24H37O7-2H]+ UHFFFAOYSA WDSRQYYJMUONEG 211.85401398557156 109.1009_508.6;126.0649_390.5;143.0703_408.7;155.0671_699.3;156.0751_581.2;169.0842_408.7;173.1303_372.4;297.241_999.0;435.2399_717.5 9 10 1267 1267_CNP0118741 0.9038679020954279 0.6862227596040807 InChI=1S/C30H48O7/c1-7-9-11-26(34)36-19-30(6)24(37-27(35)12-10-8-2)15-16-29(5)22(14-13-20(3)17-25(32)33)21(4)18-23(31)28(29)30/h17,23-24,28,31H,7-16,18-19H2,1-6H3,(H,32,33) 1244.0;960.0;1256.0;1144.0;1520.0;696.0 2 109.1009:[C]([C]C([C])=[C])[C]=[C][C];126.0649:[C]([C]C([C])=[C]C(=O)[O])[C];169.0842:[C]([C])[C][C]C(=O)O[C][C]([C])[C][O];243.1613:[C]([C])[C][C]C(=O)O[C][C]([C])[C]OC([C][C][C])=O;297.241:[C]([C])[C][C]C(=O)O[C]1[C][C][C]([C])[C]([C]([C][C][C])[O])C1([C])[C];435.2399:[C]([C])C(=O)O[C]C1([C])[C]([C][C]C2([C])C([C][C]C([C])=[C]C(=O)[O])=C([C])[C][C]([C]21)[O])O[C]=O 520.340003876 CNP0233162 C30H48O7 109.1009:[C8H10+2H]+H+;126.0649:[C7H9O2]+H+;169.0842:[C9H15O3-2H]+;243.1613:[C13H21O4+H]+H+;297.241:[C18H30O3+2H]+H+;435.2399:[C24H34O7]+H+ UHFFFAOYSA KCUKCFFMBZZBRW 205.40856383546412 109.1009_508.6;126.0649_390.5;169.0842_408.7;243.1613_517.7;297.241_999.0;435.2399_717.5 6 10 1267 1267_CNP0233162 0.9083714027142005 0.6862227596040807 InChI=1S/C30H48O7/c1-18(2)13-26(34)36-17-30(8)24(37-27(35)14-19(3)4)11-12-29(7)22(10-9-20(5)15-25(32)33)21(6)16-23(31)28(29)30/h15,18-19,23-24,28,31H,9-14,16-17H2,1-8H3,(H,32,33) 1244.0;960.0;1256.0;1144.0;1520.0;696.0 2 109.1009:[C]([C]C([C])=[C])[C]=[C][C];126.0649:[C]([C]C([C])=[C]C(=O)[O])[C];169.0842:[C]([C])([C])[C]C(=O)O[C][C]([C])[C][O];243.1613:[C]([C])[C]C(=O)O[C][C]([C])[C]OC([C][C]([C])[C])=O;297.241:[C]1[C][C](C([C])([C])[C]([C]([C][C][C])[O])[C]1[C])OC([C][C]([C])[C])=O;435.2399:[C]([C]C([C])=[C]C(=O)[O])C1=C([C])[C][C]([C]2C1([C])[C][C][C](C2([C])[C]OC([C])=O)OC([C])=O)[O] 520.340003876 CNP0333611 C30H48O7 109.1009:[C8H10+2H]+H+;126.0649:[C7H9O2]+H+;169.0842:[C9H15O3-2H]+;243.1613:[C13H21O4+H]+H+;297.241:[C18H30O3+2H]+H+;435.2399:[C24H34O7]+H+ UHFFFAOYSA MMIHUTPOFPNWQF 205.40856383546412 109.1009_508.6;126.0649_390.5;169.0842_408.7;243.1613_517.7;297.241_999.0;435.2399_717.5 6 10 1267 1267_CNP0333611 0.8960593288631782 0.6815357875957007 InChI=1S/C30H48O7/c1-16(2)17(3)12-26(34)29(7,35)25-9-11-30(36)20-13-22(32)21-14-23(33)24(37-18(4)31)15-27(21,5)19(20)8-10-28(25,30)6/h16,19-21,23-26,33-36H,3,8-15H2,1-2,4-7H3 1144.0;1392.0;1044.0;1044.0;796.0;1492.0;796.0 2 126.0649:[C](=[C])[C][C](C([C])([C])[O])[O];143.0703:C([C])(=O)O[C]([C])[C]([C][C])[O];155.0671:[C]1[C][C]([C]([C][C]1[C])O[C]=O)[O];156.0751:[C]1[C][C]([C]([C][C]1[C])O[C]=O)[O];169.0842:C([C])(=O)O[C]1[C][C]([C])[C][C][C]1[O];297.241:[C]([C])([C])C(=[C])[C][C](C([C])([C]([C])C([C])([C])C([C])([C][C])[O])[O])[O];435.2399:[C]1[C][C]2[C]([C]C([C]3[C][C]([C]([C]C23[C])O[C]=O)[O])=O)C4([C][C][C](C14[C])C([C])([C]([C])[O])[O])[O] 520.3400038759999 CNP0268284 C30H48O7 126.0649:[C7H11O2-H]+;143.0703:[C7H11O3]+;155.0671:[C8H11O3]+;156.0751:[C8H11O3]+H+;169.0842:[C9H14O3-H]+;297.241:[C18H31O3+H]+H+;435.2399:[C24H36O7-H]+ UHFFFAOYSA TXDLUABFKYITFO 204.00560222350327 126.0649_390.5;143.0703_408.7;155.0671_699.3;156.0751_581.2;169.0842_408.7;297.241_999.0;435.2399_717.5 7 10 1267 1267_CNP0268284 0.90581417534495 0.6632493858426035 InChI=1S/C32H44N2O4/c1-4-23(2)17-13-11-9-7-5-6-8-10-12-14-22-29(35)38-24(3)25-18-15-20-27-30(25)33-28-21-16-19-26(32(36)37)31(28)34-27/h15-16,18-21,23-24H,4-14,17,22H2,1-3H3,(H,36,37) 896.0;1772.0;1584.0;1584.0;1584.0;348.0 2 126.0649:[C]([C])[C][C]C(=O)O[C][C];143.0703:[c]1[c][c]c2c([c]1)nc([c])[c]n2;155.0671:[c]1[c][c]c2c(c1[C][C])n[c][c]n2;156.0751:[c]1[c][c]c2c(c1[C][C])n[c][c]n2;169.0842:[c]1[c][c]c2c(c1[C][C])nc([c])[c]n2;435.2399:[C]([C][C][C][C])[C][C][C][C][C]C(=O)O[C]([C])c1[c][c][c]c2c1nc3[c][c][c]c(c3n2)C(=O)[O] 520.330107888 CNP0394111 C32H44N2O4 126.0649:[C7H12O2-2H]+;143.0703:[C9H4N2+2H]+H+;155.0671:[C10H7N2]+;156.0751:[C10H7N2]+H+;169.0842:[C11H8N2]+H+;435.2399:[C26H31N2O4]+ UHFFFAOYSA YIJPZBLUEREMSE 198.5318934762313 126.0649_390.5;143.0703_408.7;155.0671_699.3;156.0751_581.2;169.0842_408.7;435.2399_717.5 6 10 1267 1267_CNP0394111 0.5063849227943008 0.6527458291611125 InChI=1S/C30H48O7/c1-8-26(33)21(3)13-9-11-20(2)12-10-14-22(4)29-23(5)15-16-27(36-24(6)31)30(7,35)18-17-25(32)19-28(34)37-29/h10,12-16,20,23,25-27,29,32-33,35H,8-9,11,17-19H2,1-7H3 696.0;696.0;696.0;796.0;696.0;796.0;1256.0;696.0;1244.0 2 109.1009:[C](=[C][C]=[C][C])[C]([C])[C];126.0649:[C](=[C][C][C])[C]OC([C])=O;143.0703:[C](=[C])[C]([C]([C])[O])OC([C])=O;155.0671:[C](=[C])[C](C([C])([C])[O])OC([C])=O;156.0751:[C](=[C])[C](C([C])([C])[O])OC([C])=O;169.0842:[C](=[C])[C](C([C])([C][C])[O])OC([C])=O;173.1303:[C](=[C][C]=C([C])[C][C]([C])[C]=[C])[C]([C])[C];243.1613:[C](=[C][C][C])[C](C([C])([C][C][C]([C])[O])[O])OC([C])=O;435.2399:[C]([C][C]=C([C])[C][O])[C]([C])[C]=[C][C]=C([C])[C]OC([C][C]([C][C]C([C])([C]OC([C])=O)[O])[O])=O 520.340003876 CNP0326833 C30H48O7 109.1009:[C8H12]+H+;126.0649:[C7H10O2]+;143.0703:[C7H10O3]+H+;155.0671:[C8H12O3-H]+;156.0751:[C8H12O3]+;169.0842:[C9H14O3-H]+;173.1303:[C13H19-2H]+;243.1613:[C13H22O4]+H+;435.2399:[C24H37O7-2H]+ UHFFFAOYSA UHLANQNVPNWHDJ 195.3878408156138 109.1009_508.6;126.0649_390.5;143.0703_408.7;155.0671_699.3;156.0751_581.2;169.0842_408.7;173.1303_372.4;243.1613_517.7;435.2399_717.5 9 10 1267 1267_CNP0326833 0.7414031002364094 0.6139745181950594 InChI=1S/C30H48O7/c1-25(2)9-10-30(24(36)37)17(11-25)16-7-8-20-26(3)12-19(33)23(35)27(4,15-31)22(26)18(32)13-29(20,6)28(16,5)14-21(30)34/h7,17-23,31-35H,8-15H2,1-6H3,(H,36,37) 1144.0;1492.0;1392.0;1244.0;1144.0;1044.0;1144.0;796.0 2 109.1009:[C]1[C]C([C])([C])[C][C][C]1;126.0649:[C]([C][C]([C])[C])[C]C(=O)[O];143.0703:[C]([C][C][C])([C]([C])C(=O)[O])[O];155.0671:[C]1([C][C][C]C([C])([C][O])[C]1[O])[O];156.0751:[C]1([C][C][C]C([C])([C][O])[C]1[O])[O];169.0842:[C]1[C][C]([C])[C][C]C1([C][O])C(=O)[O];243.1613:[C]1([C][C]([C])[C][C]2[C][C]([C](C([C])([C][O])[C]12)[O])[O])[O];435.2399:[C]1[C]=C2[C][C]([C]([C]C2([C])C3([C])[C][C]([C]4C([C])([C][C]([C](C4([C])[C][O])[O])[O])[C]13)[O])[O])C(=O)[O] 520.3400038759999 CNP0226560 C30H48O7 109.1009:[C8H11+H]+H+;126.0649:[C7H11O2-H]+;143.0703:[C7H10O3]+H+;155.0671:[C8H13O3-2H]+;156.0751:[C8H13O3-H]+;169.0842:[C9H13O3]+;243.1613:[C13H21O4+H]+H+;435.2399:[C24H36O7-H]+ UHFFFAOYSA KKWGQGDQEJNURS 183.78233926076888 109.1009_508.6;126.0649_390.5;143.0703_408.7;155.0671_699.3;156.0751_581.2;169.0842_408.7;243.1613_517.7;435.2399_717.5 8 10 1267 1267_CNP0226560 0.9232165967459112 0.5958801820439004 InChI=1S/C30H48O7/c1-15-12-30(37-26(15,3)4)29(7,34)25-22(36-30)11-19-18-9-8-17-10-20(32)23(35-16(2)31)14-27(17,5)24(18)21(33)13-28(19,25)6/h15,17-25,32-34H,8-14H2,1-7H3 1156.0;1392.0;1044.0;1044.0;796.0;1492.0;808.0 2 126.0649:[C]1[C][C]([C]([C][C]1[C])[O])[O];143.0703:C([C])(=O)O[C][C]([C][C][C])[O];155.0671:[C]1[C][C]([C]([C][C]1[C])O[C]=O)[O];156.0751:[C]1[C][C]([C]([C][C]1[C])O[C]=O)[O];169.0842:C([C])(=O)O[C]1[C][C]([C])[C][C][C]1[O];243.1613:C([C])(=O)O[C]1[C]C([C])([C]([C])[C][C]1[O])[C][C]([C])[O];435.2399:[C]1[C][C]2[C][C]([C]([C]C2([C])[C]3[C]1[C]4[C][C]5[C](C4([C])[C][C]3[O])C([C])([C](O5)[O])[O])OC([C])=O)[O] 520.340003876 CNP0213406 C30H48O7 126.0649:[C7H11O2-H]+;143.0703:[C7H11O3]+;155.0671:[C8H11O3]+;156.0751:[C8H11O3]+H+;169.0842:[C9H14O3-H]+;243.1613:[C13H21O4+H]+H+;435.2399:[C24H36O7-H]+ UHFFFAOYSA HRJBSUKSBJIMML 178.36612193141346 126.0649_390.5;143.0703_408.7;155.0671_699.3;156.0751_581.2;169.0842_408.7;243.1613_517.7;435.2399_717.5 7 10 1267 1267_CNP0213406 0.8014598585496779 0.5958801820439004 InChI=1S/C30H48O7/c1-15-12-30(37-26(15,3)4)29(7,34)25-23(36-30)11-19-18-9-8-17-10-22(35-16(2)31)20(32)13-27(17,5)24(18)21(33)14-28(19,25)6/h15,17-25,32-34H,8-14H2,1-7H3 1156.0;1392.0;1044.0;1044.0;796.0;1492.0;808.0 2 126.0649:[C]1[C][C]([C]([C][C]1[C])[O])[O];143.0703:C([C])(=O)O[C]([C][C][C])[C][O];155.0671:[C]1[C][C]([C]([C][C]1[C])[O])O[C]=O;156.0751:[C]1[C][C]([C]([C][C]1[C])[O])O[C]=O;169.0842:C([C])(=O)O[C]1[C][C][C]([C])[C][C]1[O];243.1613:C([C])(=O)O[C]1[C][C]([C])C([C])([C][C]1[O])[C][C]([C])[O];435.2399:[C]1[C][C]2[C][C]([C]([C]C2([C])[C]3[C]1[C]4[C][C]5[C](C4([C])[C][C]3[O])C([C])([C](O5)[O])[O])[O])OC([C])=O 520.340003876 CNP0301006 C30H48O7 126.0649:[C7H11O2-H]+;143.0703:[C7H11O3]+;155.0671:[C8H11O3]+;156.0751:[C8H11O3]+H+;169.0842:[C9H14O3-H]+;243.1613:[C13H21O4+H]+H+;435.2399:[C24H36O7-H]+ UHFFFAOYSA CLRGSPLGNCTOOL 178.36612193141346 126.0649_390.5;143.0703_408.7;155.0671_699.3;156.0751_581.2;169.0842_408.7;243.1613_517.7;435.2399_717.5 7 10 1267 1267_CNP0301006 0.8014598585496779 0.5811980360208939 InChI=1S/C30H48O7/c1-25(2)11-13-30(24(36)37)14-12-27(4)16(19(30)21(25)33)7-8-18-28(27,5)10-9-17-26(3,15-31)22(34)20(32)23(35)29(17,18)6/h7,17-23,31-35H,8-15H2,1-6H3,(H,36,37) 1492.0;1392.0;1392.0;1044.0;1044.0;796.0;1144.0;1044.0 2 109.1009:[C]([C])[C]([C])[C]([C])[C][C];126.0649:[C]([C][C][C])[C]([C])C(=O)[O];143.0703:[C]([C])C([C])([C][C][O])C(=O)[O];155.0671:[C]1[C][C]([C])[C]([C][C]1C(=O)[O])[O];156.0751:[C]1([C]([C]([C]([C])[C][C]1[C])[O])[O])[O];169.0842:[C]1[C]C([C])([C])[C]([C][C]1C(=O)[O])[O];243.1613:[C]1[C][C]2[C]([C][O])[C]([C]([C](C2([C])[C][C]1[C])[O])[O])[O];435.2399:[C]1[C]=C2[C]([C][O])[C]([C][C]C2([C])C3([C])[C][C][C]4[C]([C][O])[C]([C]([C](C4([C])[C]13)[O])[O])[O])C(=O)[O] 520.3400038759999 CNP0118960 C30H48O7 109.1009:[C8H14-H]+;126.0649:[C7H10O2]+;143.0703:[C7H10O3]+H+;155.0671:[C8H11O3]+;156.0751:[C8H12O3]+;169.0842:[C9H14O3-H]+;243.1613:[C13H21O4+H]+H+;435.2399:[C24H35O7]+ UHFFFAOYSA FUSZINQYRKOTIV 173.97128295762553 109.1009_508.6;126.0649_390.5;143.0703_408.7;155.0671_699.3;156.0751_581.2;169.0842_408.7;243.1613_517.7;435.2399_717.5 8 10 1267 1267_CNP0118960 0.9269341332122066 0.5645801307655809 InChI=1S/C30H48O7/c1-25(2)9-11-30(24(36)37)12-10-28(5)16(20(30)23(25)35)7-8-19-26(3)13-18(33)22(34)27(4,15-31)21(26)17(32)14-29(19,28)6/h7,17-23,31-35H,8-15H2,1-6H3,(H,36,37) 1392.0;1392.0;1044.0;1044.0;796.0;1144.0;1044.0 2 126.0649:[C]([C][C][C])[C]([C])C(=O)[O];143.0703:[C]([C])C([C])([C][C][O])C(=O)[O];155.0671:[C]1[C][C]([C])[C]([C][C]1C(=O)[O])[O];156.0751:[C]1[C][C]([C])[C]([C][C]1C(=O)[O])[O];169.0842:[C]1[C]C([C])([C])[C]([C][C]1C(=O)[O])[O];243.1613:[C]1([C][C]([C])[C][C]2[C][C]([C](C([C])([C][O])[C]12)[O])[O])[O];435.2399:[C]1[C]=C2[C]([C][O])[C]([C][C]C2([C])C3([C])[C][C]([C]4[C]([C][C]([C](C4([C])[C][O])[O])[O])[C]13)[O])C(=O)[O] 520.340003876 CNP0378355 C30H48O7 126.0649:[C7H10O2]+;143.0703:[C7H10O3]+H+;155.0671:[C8H11O3]+;156.0751:[C8H11O3]+H+;169.0842:[C9H14O3-H]+;243.1613:[C13H21O4+H]+H+;435.2399:[C24H35O7]+ UHFFFAOYSA LAWNQNSEWSQLCF 168.997008926818 126.0649_390.5;143.0703_408.7;155.0671_699.3;156.0751_581.2;169.0842_408.7;243.1613_517.7;435.2399_717.5 7 10 1267 1267_CNP0378355 0.919978014517604 0.5599773196488164 InChI=1S/C32H44N2O4/c1-2-3-6-11-26-27(15-17-31(35)33-18-7-4-8-19-33)25(24-12-16-29-30(22-24)38-23-37-29)13-14-28(26)32(36)34-20-9-5-10-21-34/h12-17,22,25-28H,2-11,18-21,23H2,1H3 1408.0;2020.0;405.0 2 109.1009:[C]([C])[C][C][C][C][C][C];243.1613:[C]1[C][C][C]N([C]1)C([C]=[C][C][C]([C]=[C])c([c][c])[c])=O;435.2399:[C]([C])[C][C][C][C]1[C]([C]=[C][C]=O)[C]([C]=[C][C]1C(N2[C][C][C][C][C]2)=O)c3[c][c]c4c([c]3)O[C]O4 520.330107888 CNP0196140 C32H44N2O4 109.1009:[C8H14-H]+;243.1613:[C16H19NO+H]+H+;435.2399:[C27H34NO4-H]+ UHFFFAOYSA PGBYRHUXIZJVKO 167.6192393791481 109.1009_508.6;243.1613_517.7;435.2399_717.5 3 10 1267 1267_CNP0196140 0.4621923837590067 0.5337527544203466 InChI=1S/C30H48O7/c1-17-8-11-29(24(35)36)13-12-26(3)18(22(29)28(17,5)37)6-7-20-25(2)14-19(33)23(34)30(15-31,16-32)21(25)9-10-27(20,26)4/h6,17,19-23,31-34,37H,7-16H2,1-5H3,(H,35,36) 1492.0;1392.0;1392.0;1044.0;1044.0;796.0;1144.0;1492.0 2 109.1009:[C]([C])[C]([C])[C]([C])[C][C];126.0649:[C]([C][C][C])[C]([C])C(=O)[O];143.0703:[C]([C])[C]([C][C]([C])[O])C(=O)[O];155.0671:[C]1[C][C]C([C])([C][C]1C(=O)[O])[O];156.0751:[C]1[C][C]C([C])([C][C]1C(=O)[O])[O];169.0842:[C]1[C][C]([C])C([C])([C][C]1C(=O)[O])[O];243.1613:[C]1[C][C]2[C]([C][C]([C](C2([C][O])[C][O])[O])[O])[C][C]1[C];435.2399:[C]1[C]=C2[C]([C]([C])[O])[C]([C][C]C2([C])[C]([C])[C]1C3([C])[C][C]([C](C([C][O])([C][O])[C]3)[O])[O])C(=O)[O] 520.340003876 CNP0230324 C30H48O7 109.1009:[C8H14-H]+;126.0649:[C7H10O2]+;143.0703:[C7H10O3]+H+;155.0671:[C8H11O3]+;156.0751:[C8H11O3]+H+;169.0842:[C9H14O3-H]+;243.1613:[C13H21O4+H]+H+;435.2399:[C24H36O7-H]+ UHFFFAOYSA RIFJXBJHRYLRKR 159.76938274673716 109.1009_508.6;126.0649_390.5;143.0703_408.7;155.0671_699.3;156.0751_581.2;169.0842_408.7;243.1613_517.7;435.2399_717.5 8 10 1267 1267_CNP0230324 0.8897388071980576 0.5337527544203466 InChI=1S/C30H48O7/c1-16-9-12-30(24(35)36)14-13-26(3)17(21(30)29(16,6)37)7-8-19-27(26,4)11-10-18-25(2,15-31)22(33)20(32)23(34)28(18,19)5/h7,16,18-23,31-34,37H,8-15H2,1-6H3,(H,35,36) 1492.0;1392.0;1392.0;1044.0;1044.0;796.0;1144.0;1492.0 2 109.1009:[C]([C])[C]([C])[C]([C])[C][C];126.0649:[C]([C][C][C])[C]([C])C(=O)[O];143.0703:[C]([C])[C]([C][C]([C])[O])C(=O)[O];155.0671:[C]1[C][C]C([C])([C][C]1C(=O)[O])[O];156.0751:[C]1[C][C]C([C])([C][C]1C(=O)[O])[O];169.0842:[C]1[C][C]([C])C([C])([C][C]1C(=O)[O])[O];243.1613:[C]1[C][C]2[C]([C][O])[C]([C]([C](C2([C])[C][C]1[C])[O])[O])[O];435.2399:[C]1[C]=C2[C]([C]([C])[O])[C]([C][C]C2([C])[C]([C])[C]1C3([C])[C]C([C])([C][O])[C]([C]([C]3[O])[O])[O])C(=O)[O] 520.3400038759999 CNP0282884 C30H48O7 109.1009:[C8H14-H]+;126.0649:[C7H10O2]+;143.0703:[C7H10O3]+H+;155.0671:[C8H11O3]+;156.0751:[C8H11O3]+H+;169.0842:[C9H14O3-H]+;243.1613:[C13H21O4+H]+H+;435.2399:[C24H36O7-H]+ UHFFFAOYSA URUKJKAHSHXWOF 159.76938274673716 109.1009_508.6;126.0649_390.5;143.0703_408.7;155.0671_699.3;156.0751_581.2;169.0842_408.7;243.1613_517.7;435.2399_717.5 8 10 1267 1267_CNP0282884 0.9070739278950084 0.5015887433871774 InChI=1S/C32H44N2O4/c1-2-3-6-11-25-14-16-27(31(35)33-18-7-4-8-19-33)26(30(25)32(36)34-20-9-5-10-21-34)15-12-24-13-17-28-29(22-24)38-23-37-28/h12-17,22,25-27,30H,2-11,18-21,23H2,1H3 796.0;405.0 2 109.1009:[C]([C])[C][C][C][C][C]=[C];435.2399:[C]([C])[C][C][C][C]1[C]=[C][C]([C]([C]=[C]c2[c][c]c3c([c]2)O[C]O3)[C]1C(N4[C][C][C][C][C]4)=O)[C]=O 520.3301078879999 CNP0253442 C32H44N2O4 109.1009:[C8H14-H]+;435.2399:[C27H34NO4-H]+ UHFFFAOYSA VNOOPTBSKLNJEH 150.14165877366008 109.1009_508.6;435.2399_717.5 2 10 1267 1267_CNP0253442 0.4351891782568891 0.499083677782382 InChI=1S/C31H44N4O3/c1-21(17-24-18-22-7-3-4-9-28(22)35-24)25-19-27-26(31(38)11-5-8-23(25)20-31)10-12-30(27,37)13-15-34-29(32-2)33-14-6-16-36/h3-5,7-9,18,23,25-27,35-38H,1,6,10-17,19-20H2,2H3,(H2,32,33,34) 1201.0;960.0;448.0;348.0;696.0;1409.0;2120.0;1244.0 2 126.0649:[C]([C][C][O])[N]C(=N[C])[N];143.0703:[c]1[c][c]c2[c]c([C][C])nc2[c]1;155.0671:[c]1[c][c]c2[c]c([C][C]=[C])nc2[c]1;156.0751:[c]1[c][c]c2[c]c([C][C]=[C])nc2[c]1;169.0842:[c]1[c][c]c2[c]c([C]C(=[C])[C])nc2[c]1;173.1303:[C]([C][C][O])[N][C][N][C][C][C]([C])[O];243.1613:[C]1=[C][C][C]([C][C]1[C]([C])C(=[C])[C]c2[c][c]c([c])n2)[O];297.241:[C]1[C][C][C]([C][C][C]=[C])C1([C][C][N]C(=N[C])[N][C][C][C][O])[O] 520.341341268 CNP0094695 C31H44N4O3 126.0649:[C5H10N3O-2H]+;143.0703:[C10H8N]+H+;155.0671:[C11H10N-H]+;156.0751:[C11H10N]+;169.0842:[C12H11N]+;173.1303:[C8H15N2O2+H]+H+;243.1613:[C16H18NO+2H]+H+;297.241:[C16H28N3O2+2H]+H+ UHFFFAOYSA BVTDCDBJRAWIOT 149.39181199141183 126.0649_390.5;143.0703_408.7;155.0671_699.3;156.0751_581.2;169.0842_408.7;173.1303_372.4;243.1613_517.7;297.241_999.0 8 10 1267 1267_CNP0094695 0.43969851471109894 0.4782240578318314 InChI=1S/C30H48O7/c1-7-18-8-10-20-19-9-11-22-25(23(32)13-15-30(22,5)21(19)12-14-29(18,20)4)37-28-27(36-17(3)31)26(34-6)24(33)16(2)35-28/h7,16,18-28,32-33H,1,8-15H2,2-6H3 696.0;1156.0;820.0;1168.0;1068.0;1244.0;1244.0 2 109.1009:[C](=[C])[C]1[C][C][C][C]1[C];126.0649:[C]1[C][C]([C]([C][C]1[C])[O])[O];143.0703:[C]1([C])[C]([C]([C][C]O1)O[C])[O];155.0671:[C]([C])[C][C]([C]OC([C])=O)O[C];156.0751:[C]([C])[C][C]([C]OC([C])=O)O[C];173.1303:[C](=[C])[C]1[C][C][C]2[C]([C][C])[C][C][C][C]12;435.2399:[C]1[C][C]2[C][C]([C])[C][C][C]2C3([C])[C][C][C]([C]([C]13)O[C]4[C]([C]([C]([C]O4)[O])O[C])OC([C])=O)[O] 520.340003876 CNP0082998 C30H48O7 109.1009:[C8H12]+H+;126.0649:[C7H11O2-H]+;143.0703:[C7H12O3-H]+;155.0671:[C8H12O3-H]+;156.0751:[C8H12O3]+;173.1303:[C13H19-2H]+;435.2399:[C24H37O7-2H]+ UHFFFAOYSA GKECJXKITDFENW 143.14785619684113 109.1009_508.6;126.0649_390.5;143.0703_408.7;155.0671_699.3;156.0751_581.2;173.1303_372.4;435.2399_717.5 7 10 1267 1267_CNP0082998 0.7833877691469726 0.4493889868113431 InChI=1S/C30H48O7/c1-25(2,34)12-11-24-29(7,37-26(3,4)36-24)22-9-8-18-17-14-23(33)30(35)16-21(32)20(31)15-28(30,6)19(17)10-13-27(18,22)5/h14,18-22,24,31-32,34-35H,8-13,15-16H2,1-7H3 1044.0;896.0;796.0;1056.0;1156.0;1420.0;1504.0;696.0 2 109.1009:[C]1[C][C]C([C])([C][C])[C]1;126.0649:[C]1([C])[C]([C])OC([C])([C])O1;143.0703:[C]1([C][C]([C])[C]([C][C]1[O])[O])[O];155.0671:[C]1[C][C]([C])C([C][C]1[O])([C]=O)[O];156.0751:[C]1[C][C]([C])C([C][C]1[O])([C]=O)[O];169.0842:[C]1[C][C]([C])C([C][C]1[O])(C([C])=O)[O];173.1303:[C]1[C][C]2C(=[C])[C][C][C]C2([C])[C]1[C][C];297.241:[C]1[C][C]C([C])([C])[C]1C2([C])[C]([C][C]C([C])([C])[O])OC([C])([C])O2 520.340003876 CNP0201207 C30H48O7 109.1009:[C8H13]+;126.0649:[C7H12O2-2H]+;143.0703:[C7H12O3-H]+;155.0671:[C8H10O3]+H+;156.0751:[C8H10O3+H]+H+;169.0842:[C9H11O3+H]+H+;173.1303:[C13H18-H]+;297.241:[C18H32O3]+H+ UHFFFAOYSA KQOBFISXTUAIFI 134.51659113966147 109.1009_508.6;126.0649_390.5;143.0703_408.7;155.0671_699.3;156.0751_581.2;169.0842_408.7;173.1303_372.4;297.241_999.0 8 10 1267 1267_CNP0201207 0.8478772557190105 0.4466375579329131 InChI=1S/C26H44N6O5/c1-7-18-14-32(22(17(18)6)23(34)31-20(25(36)37)12-15(2)3)24(35)19(30-21(33)13-16(4)5)10-8-9-11-29-26(27)28/h7,13,15,17,19-20,22H,8-12,14H2,1-6H3,(H,30,33)(H,31,34)(H,36,37)(H4,27,28,29) 1101.0;1001.0;896.0;960.0 2 155.0671:[C]([C])[C][C](C(=O)[O])N=C([C])[O];156.0751:[C]([C])[C][C](C(=O)[O])N=C([C])[O];173.1303:[C]([C][C][C]N=[C][O])[C][N]C(=[N])[N];435.2399:[C]([C])=C1[C]N([C]([C]1[C])C(=N[C]([C])C(=O)[O])[O])C([C]([C][C][C][C][N]C(=[N])[N])N=C([C])[O])=O 520.3373185080001 CNP0352110 C26H44N6O5 155.0671:[C7H10NO3-H]+;156.0751:[C7H10NO3]+;173.1303:[C7H14N4O+2H]+H+;435.2399:[C20H31N6O5]+ UHFFFAOYSA GJZRJQAXSVMSAB 133.6929998983278 155.0671_699.3;156.0751_581.2;173.1303_372.4;435.2399_717.5 4 10 1267 1267_CNP0352110 0.4052838025751619 0.4422905445299098 InChI=1S/C30H48O7/c1-17(18(2)32)7-10-30(25(36)37)12-11-28(5)19(14-30)20(33)13-23-26(3)15-21(34)24(35)27(4,16-31)22(26)8-9-29(23,28)6/h14,17,20-24,31,33-35H,7-13,15-16H2,1-6H3,(H,36,37) 1492.0;1144.0;1144.0;796.0;696.0;796.0;1392.0;1492.0 2 109.1009:[C]([C])[C]([C])[C]([C])[C][C];126.0649:[C]([C][C][C])[C]([C])C(=O)[O];143.0703:[C]([C][C]C([C])=O)[C]C(=O)[O];155.0671:[C]([C][C]([C])C([C])=O)[C]C(=O)[O];156.0751:[C]([C][C]([C])C([C])=O)[C]C(=O)[O];169.0842:[C]([C][C]([C])C([C])=O)[C]([C])C(=O)[O];243.1613:[C]([C][C]C1([C])[C][C]([C](C([C])([C][O])[C]1[C])[O])[O])[O];297.241:[C]1([C]C([C])([C]([C])C([C])([C][O])[C]1[O])[C]([C])C([C])([C])[C]([C])[C])[O] 520.340003876 CNP0263024 C30H48O7 109.1009:[C8H14-H]+;126.0649:[C7H11O2-H]+;143.0703:[C7H9O3+H]+H+;155.0671:[C8H12O3-H]+;156.0751:[C8H12O3]+;169.0842:[C9H14O3-H]+;243.1613:[C13H23O4]+;297.241:[C18H31O3+H]+H+ UHFFFAOYSA QVLUGJREHBIRPE 132.3917988414005 109.1009_508.6;126.0649_390.5;143.0703_408.7;155.0671_699.3;156.0751_581.2;169.0842_408.7;243.1613_517.7;297.241_999.0 8 10 1267 1267_CNP0263024 0.8280604888552909 0.4202009336991605 InChI=1S/C30H48O7/c1-25(2)11-17-16-7-8-20-26(3)12-18(32)23(35)27(4,15-31)19(26)9-10-28(20,5)29(16,6)13-22(34)30(17,24(36)37)14-21(25)33/h7,17-23,31-35H,8-15H2,1-6H3,(H,36,37) 1392.0;1592.0;1392.0;1044.0;1044.0;796.0;1492.0;1492.0 2 109.1009:[C][C]=[C][C][C][C]([C])[C];126.0649:[C]([C][C]([C])[C][C])([C][O])[O];143.0703:[C]([C][C]C(=O)[O])([C]([C])[C])[O];155.0671:[C]1[C][C]([C])[C]([C][C]1C(=O)[O])[O];156.0751:[C]1[C][C]([C])[C]([C][C]1C(=O)[O])[O];169.0842:[C]1[C]C([C])([C])[C]([C][C]1C(=O)[O])[O];243.1613:[C]1[C]C([C])([C])[C]([C]C1([C]([C][C][C])[O])C(=O)[O])[O];297.241:[C]1([C]C([C])([C]([C])C([C])([C][O])[C]1[O])[C]([C])C([C])([C])[C]([C])[C])[O] 520.340003876 CNP0143376 C30H48O7 109.1009:[C8H12]+H+;126.0649:[C7H12O2-2H]+;143.0703:[C7H11O3]+;155.0671:[C8H11O3]+;156.0751:[C8H11O3]+H+;169.0842:[C9H14O3-H]+;243.1613:[C13H21O4+H]+H+;297.241:[C18H31O3+H]+H+ UHFFFAOYSA FRMJDUXGDCKLNQ 125.77966717872232 109.1009_508.6;126.0649_390.5;143.0703_408.7;155.0671_699.3;156.0751_581.2;169.0842_408.7;243.1613_517.7;297.241_999.0 8 10 1267 1267_CNP0143376 0.8391042035247921 0.3817026432403596 InChI=1S/C32H44N2O4/c1-19-15-25-21-7-3-11-33(27(35)17-19)13-5-9-23(21)31(37)29(25)30-26-16-20(2)18-28(36)34-12-4-8-22(26)24(32(30)38)10-6-14-34/h19-20,23-24,29-30H,3-18H2,1-2H3 1349.0;1349.0;1191.0;1449.0 2 109.1009:[C]([C][C])[C]=[C][C][C][C];126.0649:[C]([C][C][N][C]=O)[C][C]=O;243.1613:[C]1[C][C]N2[C][C][C][C]3C1=C([C][C]([C])[C][C]2)[C]C3=O;435.2399:[C]1[C][C]N([C][C])C([C][C]([C])[C]C2=C([C])[C]1C([C]2[C]3C([C][C]([C])[C][C]=O)=C([C])[C]C3=O)=O)=O 520.330107888 CNP0206895 C32H44N2O4 109.1009:[C8H12]+H+;126.0649:[C6H7NO2]+H+;243.1613:[C16H22NO-H]+;435.2399:[C27H34NO4-H]+ UHFFFAOYSA MJIROACEKGJSGD 114.25588945117312 109.1009_508.6;126.0649_390.5;243.1613_517.7;435.2399_717.5 4 10 1267 1267_CNP0206895 0.4111140784157364 0.3805035075984407 InChI=1S/C32H44N2O4/c1-19-15-29(37)33-11-3-7-21-23(9-5-13-33)27(35)17-25(21)31(19)32-20(2)16-30(38)34-12-4-8-22-24(10-6-14-34)28(36)18-26(22)32/h19-20,23-24,31-32H,3-18H2,1-2H3 1570.0;1349.0;1191.0;1449.0 2 109.1009:[C]([C][C])[C][C][C][C][C];126.0649:[C]([C][C][N][C]=O)[C][C]=O;243.1613:[C]1[C][C]N2[C][C][C][C]3C1=C([C][C]3)[C][C]([C])[C]C2=O;435.2399:[C]1[C][C]N([C][C])C([C][C]([C])[C](C=2[C]C([C]1C2[C])=O)[C]([C]([C])[C][C]=O)C=3[C]C([C]C3[C])=O)=O 520.330107888 CNP0421712 C32H44N2O4 109.1009:[C8H13]+;126.0649:[C6H7NO2]+H+;243.1613:[C16H22NO-H]+;435.2399:[C27H34NO4-H]+ UHFFFAOYSA NKORDQHTEAGHPH 113.89694954921973 109.1009_508.6;126.0649_390.5;243.1613_517.7;435.2399_717.5 4 10 1267 1267_CNP0421712 0.412044574929463 0.3695222288150133 InChI=1S/C30H48O7/c1-17(16-31)7-8-25-29(6,37-26(2,3)36-25)24-10-12-30(35)19-13-21(32)20-14-22(33)23(34)15-27(20,4)18(19)9-11-28(24,30)5/h13,17-18,20,22-25,31,33-35H,7-12,14-16H2,1-6H3 896.0;1144.0;796.0;696.0;960.0;1144.0 2 126.0649:[C]1([C])[C]([C])OC([C])([C])O1;143.0703:[C]1([C][C]([C]([C][C]1)[O])[O])[C]=O;155.0671:[C]1([C][C]([C]([C][C]1[C])[O])[O])[C]=O;156.0751:[C]1([C][C]([C]([C][C]1[C])[O])[O])[C]=O;169.0842:[C]1([C][C]([C]([C][C]1[C])[O])[O])C([C])=O;297.241:[C]([C][C][C])[C]1C([C])([C]2[C][C][C](C2([C])[C][C])[O])OC([C])([C])O1 520.340003876 CNP0243357 C30H48O7 126.0649:[C7H12O2-2H]+;143.0703:[C7H9O3+H]+H+;155.0671:[C8H12O3-H]+;156.0751:[C8H12O3]+;169.0842:[C9H13O3]+;297.241:[C18H31O3+H]+H+ UHFFFAOYSA SFPZTLYGGVFTEJ 110.60989928396462 126.0649_390.5;143.0703_408.7;155.0671_699.3;156.0751_581.2;169.0842_408.7;297.241_999.0 6 10 1267 1267_CNP0243357 0.8270068707634713 0.361907797001555 InChI=1S/C30H48O7/c1-25(2,34)11-10-24-29(7,37-26(3,4)36-24)23-9-13-30(35)18-14-20(31)19-15-21(32)22(33)16-27(19,5)17(18)8-12-28(23,30)6/h14,17,19,21-24,32-35H,8-13,15-16H2,1-7H3 896.0;1144.0;796.0;696.0;960.0;1256.0 2 126.0649:[C]1([C])[C]([C])OC([C])([C])O1;143.0703:[C]1([C][C]([C]([C][C]1)[O])[O])[C]=O;155.0671:[C]1([C][C]([C]([C][C]1[C])[O])[O])[C]=O;156.0751:[C]1([C][C]([C]([C][C]1[C])[O])[O])[C]=O;169.0842:[C]1([C][C]([C]([C][C]1[C])[O])[O])C([C])=O;297.241:[C]([C][C]1C([C])([C]2[C][C][C](C2([C])[C])[O])OC([C])([C])O1)[C]([C])[C] 520.340003876 CNP0264723 C30H48O7 126.0649:[C7H12O2-2H]+;143.0703:[C7H9O3+H]+H+;155.0671:[C8H12O3-H]+;156.0751:[C8H12O3]+;169.0842:[C9H13O3]+;297.241:[C18H30O3+2H]+H+ UHFFFAOYSA GXNNYSDWRVKVJY 108.33065470727946 126.0649_390.5;143.0703_408.7;155.0671_699.3;156.0751_581.2;169.0842_408.7;297.241_999.0 6 10 1267 1267_CNP0264723 0.8238195321264646 0.3556064185771388 InChI=1S/C30H48O7/c1-16(24(34)15-29(6,36)27(3,4)35)20-8-9-21-26-22(10-11-28(20,21)5)30(7)18(13-23(26)33)12-19(32)14-25(30)37-17(2)31/h12,16,20-26,33-36H,8-11,13-15H2,1-7H3 1044.0;908.0;1492.0;1392.0;1492.0;1156.0;1144.0 2 109.1009:[C]1[C][C]C([C])([C][C])[C]1;126.0649:[C][C]C([C])(C([C])([C])[O])[O];143.0703:C([C])(=O)O[C]([C][C]=O)[C][C];155.0671:C([C])(=O)O[C]([C][C]=O)[C]([C])[C];156.0751:C([C])(=O)O[C]([C][C]=O)[C]([C])[C];169.0842:C1(=[C]C([C][C]([C]1[C])[O])=O)[C][C][O];297.241:[C]1[C][C]([C][C]([C]C([C])(C([C])([C])[O])[O])[O])C2([C])[C][C][C][C][C]12 520.340003876 CNP0134787 C30H48O7 109.1009:[C8H13]+;126.0649:[C7H12O2-2H]+;143.0703:[C7H9O3+H]+H+;155.0671:[C8H10O3]+H+;156.0751:[C8H10O3+H]+H+;169.0842:[C9H11O3+H]+H+;297.241:[C18H31O3+H]+H+ UHFFFAOYSA LENKRKAUGZSJTK 106.44444928166826 109.1009_508.6;126.0649_390.5;143.0703_408.7;155.0671_699.3;156.0751_581.2;169.0842_408.7;297.241_999.0 7 10 1267 1267_CNP0134787 0.7993026712086071 0.3382094597008142 InChI=1S/C30H48O7/c1-16(13-19(31)24(33)27(4,5)36)17-9-11-29(7)18(17)14-20-23-28(6,15-22(32)37-20)21(10-12-30(23,29)8)26(2,3)25(34)35/h16,19-21,23-24,31,33,36H,9-15H2,1-8H3,(H,34,35) 1144.0;1392.0;1508.0;1404.0;1404.0;1492.0 2 109.1009:[C]1[C]C([C][C])=[C][C]1[C];126.0649:[C]1([C])[C][C]([C])[C]C(=O)O1;156.0751:[C]([C][C]([C](C([C])([C])[O])[O])[O])[C];169.0842:[C]([C][C]([C])[C]C([C])([C])C(=O)[O])=O;243.1613:[C]([C])([C][C]([C](C([C])([C])[O])[O])[O])C([C])=[C][C][C][O];297.241:[C]([C])([C][C]([C](C([C])([C])[O])[O])[O])C([C])=C([C])C([C])([C])[C]([C])[C] 520.340003876 CNP0113885 C30H48O7 109.1009:[C8H11+H]+H+;126.0649:[C7H9O2]+H+;156.0751:[C8H14O3-2H]+;169.0842:[C9H13O3]+;243.1613:[C13H22O4]+H+;297.241:[C18H31O3+H]+H+ UHFFFAOYSA KKXUNIAWSGXCIU 101.23697942165924 109.1009_508.6;126.0649_390.5;156.0751_581.2;169.0842_408.7;243.1613_517.7;297.241_999.0 6 10 1267 1267_CNP0113885 0.7518530122903836 0.2727819997141375 InChI=1S/C30H48O7/c1-16-13-30(37-28(16,5)15-35-17(2)31)29(6,34)25-23(36-30)12-21-20-8-7-18-11-19(32)9-10-26(18,3)24(20)22(33)14-27(21,25)4/h16,18-25,32-34H,7-15H2,1-6H3 1056.0;1156.0;808.0;1056.0;1056.0;808.0;1616.0 2 109.1009:[C]1[C][C][C][C]([C])[C]1[C];126.0649:[C]([C])[C]([C])[C]OC([C])=O;143.0703:[C]([C])C([C])([C]OC([C])=O)[O];155.0671:[C]1[C][C]OC1([C])[C]OC([C])=O;156.0751:[C]1[C][C]OC1([C])[C]OC([C])=O;169.0842:[C]1([C])[C][C]OC1([C])[C]OC([C])=O;243.1613:[C]1([C])[C][C](C([C])([C][C])[O])OC1([C])[C]OC([C])=O 520.340003876 CNP0434891 C30H48O7 109.1009:[C8H12]+H+;126.0649:[C7H11O2-H]+;143.0703:[C7H12O3-H]+;155.0671:[C8H11O3]+;156.0751:[C8H11O3]+H+;169.0842:[C9H14O3-H]+;243.1613:[C13H20O4+2H]+H+ UHFFFAOYSA VFXIZWMIPABMPB 81.65243431123554 109.1009_508.6;126.0649_390.5;143.0703_408.7;155.0671_699.3;156.0751_581.2;169.0842_408.7;243.1613_517.7 7 10 1267 1267_CNP0434891 0.6390051503952762 0.2459871547132258 InChI=1S/C30H48O7/c1-25(2,36)10-9-21(34)30(8,37)23-20(33)15-29(7)22-18(31)13-16-17(14-19(32)24(35)26(16,3)4)27(22,5)11-12-28(23,29)6/h13,17,19-20,22-24,32-33,35-37H,9-12,14-15H2,1-8H3 1308.0;796.0;1244.0;1144.0;1144.0;1392.0 2 126.0649:[C]1[C][C]([C]([C]([C])[C]1)[O])[O];143.0703:[C]([C]C([C]([C])[O])=O)[C]([C])[O];155.0671:[C][C]C(C([C])([C][C]([C])[O])[O])=O;156.0751:[C][C]C(C([C])([C][C]([C])[O])[O])=O;169.0842:C1(=[C][C]=O)[C][C][C]([C]([C]1[C])[O])[O];243.1613:[C]([C]C(C([C])([C]([C]([C])[O])[C][C])[O])=O)C([C])([C])[O] 520.3400038759999 CNP0225778 C30H48O7 126.0649:[C7H10O2]+;143.0703:[C7H12O3-H]+;155.0671:[C8H13O3-2H]+;156.0751:[C8H13O3-H]+;169.0842:[C9H11O3+H]+H+;243.1613:[C13H23O4]+ UHFFFAOYSA RVJJXMIGCLEWAG 73.63187458365286 126.0649_390.5;143.0703_408.7;155.0671_699.3;156.0751_581.2;169.0842_408.7;243.1613_517.7 6 10 1267 1267_CNP0225778 0.7704164666954154 0.2424848800718358 InChI=1S/C30H48O7/c1-15(10-17(31)11-16(2)26(36)37)18-12-23(35)30(7)25-19(32)13-21-27(3,4)22(34)8-9-28(21,5)24(25)20(33)14-29(18,30)6/h15-19,21-23,31-32,34-35H,8-14H2,1-7H3,(H,36,37) 1656.0;796.0;1244.0;1144.0;1244.0;1392.0 2 126.0649:[C]([C][C][O])[C]([C])[C][C]=O;143.0703:[C][C][C]([C][C]([C])C(=O)[O])[O];155.0671:[C]([C][C]([C][C]([C])C(=O)[O])[O])[C];156.0751:[C]([C][C]([C][C]([C])C(=O)[O])[O])[C];169.0842:[C]([C][C]([C][C]([C])C(=O)[O])[O])[C][C];243.1613:[C]([C])([C][C]([C][C]([C])C(=O)[O])[O])[C]([C][C][O])[C][C] 520.340003876 CNP0357157 C30H48O7 126.0649:[C7H9O2]+H+;143.0703:[C7H12O3-H]+;155.0671:[C8H13O3-2H]+;156.0751:[C8H13O3-H]+;169.0842:[C9H15O3-2H]+;243.1613:[C13H23O4]+ UHFFFAOYSA ZRNXURLYNFMZRS 72.58353103314114 126.0649_390.5;143.0703_408.7;155.0671_699.3;156.0751_581.2;169.0842_408.7;243.1613_517.7 6 10 1267 1267_CNP0357157 0.780147348533222 0.2417061943248898 InChI=1S/C30H48O7/c1-25(2,33)11-10-24(32)29(7,34)23-9-13-30(35)18-14-20(31)19-15-21-22(37-26(3,4)36-21)16-27(19,5)17(18)8-12-28(23,30)6/h14,17,19,21-24,32-35H,8-13,15-16H2,1-7H3 1404.0;1404.0;1392.0;1392.0;1244.0;1044.0 2 126.0649:[C]([C][C]O[C]([C])[C])[C]=O;143.0703:[C]([C][C]OC([C])([C])[O])[C]=O;155.0671:[C]([C][C]1[C]OC([C])([C])O1)[C]=O;156.0751:[C]([C][C]1[C]OC([C])([C])O1)[C]=O;169.0842:[C]1[C][C]([C]([C])[C]1[O])C([C])([C][O])[O];243.1613:[C]([C][C](C([C])([C]1[C][C][C]([C]1[C])[O])[O])[O])[C]([C])[O] 520.340003876 CNP0204785 C30H48O7 126.0649:[C7H10O2]+;143.0703:[C7H10O3]+H+;155.0671:[C8H11O3]+;156.0751:[C8H11O3]+H+;169.0842:[C9H15O3-2H]+;243.1613:[C13H23O4]+ UHFFFAOYSA OWTQJKQVBMPILJ 72.35044532049064 126.0649_390.5;143.0703_408.7;155.0671_699.3;156.0751_581.2;169.0842_408.7;243.1613_517.7 6 10 1267 1267_CNP0204785 0.7593644926304224 0.2263324709320047 InChI=1S/C30H48O7/c1-25(2,36)12-11-21(33)30(8,37)23-19(32)14-27(5)20-10-9-16-17(13-18(31)24(35)26(16,3)4)29(20,7)22(34)15-28(23,27)6/h9,17-20,23-24,31-32,35-37H,10-15H2,1-8H3 1592.0;1144.0;796.0;1244.0;1144.0;1392.0 2 109.1009:[C]1[C]=[C][C]([C])[C]([C])[C]1;126.0649:[C](=[C])C([C])([C])[C]([C][O])[O];143.0703:[C]([C]C([C]([C])[O])=O)[C]([C])[O];155.0671:[C][C]C(C([C])([C][C]([C])[O])[O])=O;156.0751:[C][C]C(C([C])([C][C]([C])[O])[O])=O;243.1613:[C]([C]C(C([C])([C]([C][O])[C]([C])[C])[O])=O)C([C])([C])[O] 520.340003876 CNP0200506 C30H48O7 109.1009:[C8H10+2H]+H+;126.0649:[C7H11O2-H]+;143.0703:[C7H12O3-H]+;155.0671:[C8H13O3-2H]+;156.0751:[C8H13O3-H]+;243.1613:[C13H23O4]+ UHFFFAOYSA VVBWBGOEAVGFTN 67.74859497562862 109.1009_508.6;126.0649_390.5;143.0703_408.7;155.0671_699.3;156.0751_581.2;243.1613_517.7 6 10 1267 1267_CNP0200506 0.7703949688114697 0.2031121587026642 InChI=1S/C30H48O7/c1-6-10-29(35,25-24(37-25)28(5,34)17(2)16-31)23-9-13-30(36)20-15-22(33)21-14-18(32)7-11-26(21,3)19(20)8-12-27(23,30)4/h15,17-19,21,23-25,31-32,34-36H,6-14,16H2,1-5H3 808.0;896.0;1244.0;796.0 2 126.0649:[C]([C])([C])C([C])([C]1[C]O1)[O];156.0751:[C]([C])[C][C]([C]1[C]([C]([C])[O])O1)[O];169.0842:[C]([C])[C]C([C])([C]1[C]([C]([C])[O])O1)[O];243.1613:[C]([C])[C]C([C][C])([C]1[C](C([C])([C]([C])[C][O])[O])O1)[O] 520.340003876 CNP0101614 C30H48O7 126.0649:[C7H11O2-H]+;156.0751:[C8H14O3-2H]+;169.0842:[C9H15O3-2H]+;243.1613:[C13H24O4-H]+ UHFFFAOYSA CIRGBEQSEYKBTH 60.79800798316021 126.0649_390.5;156.0751_581.2;169.0842_408.7;243.1613_517.7 4 10 1267 1267_CNP0101614 0.8154114870730149 1.0 InChI=1S/C20H36O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(21)20(2,23-3)24-19(17)22/h16,18,21H,4-15H2,1-3H3 1056.0;1044.0;808.0;1056.0;796.0;796.0 2 109.0651:[C]([C])[C][C][C]=[C][C]=O;109.1022:[C]([C])[C][C][C][C][C]=[C];183.1008:[C]([C])[C][C][C]=C1[C]([C]([C])OC1=O)[O];185.1209:[C]([C])[C][C][C]=[C][C](C([C])(O[C])[O])[O];197.0775:[C]([C])[C][C][C]=C1[C]([C](O[C])OC1=O)[O];240.2326:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C]=[C][C][O] 340.261359632 CNP0258670 C20H36O4 109.0651:[C7H9O]+;109.1022:[C8H13]+;183.1008:[C10H13O3+H]+H+;185.1209:[C10H17O3]+;197.0775:[C10H14O4-H]+;240.2326:[C16H30O+H]+H+ UHFFFAOYSA YLCXJNOKPGBEPM 164.40717452662432 109.0651_113.4;109.1022_118.8;183.1008_218.7;185.1209_116.1;197.0775_183.6;240.2326_999.0 6 10 1270 1270_CNP0258670 1.0 0.9859448682726674 InChI=1S/C20H36O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-18(20(23)24-3)19(22)17(2)21/h16,19,22H,4-15H2,1-3H3 1160.0;796.0;696.0;796.0;796.0 2 109.1022:[C]([C])[C][C][C][C][C][C];183.1008:[C]([C])[C][C][C][C]=C([C][O])C(=O)O[C];185.1209:[C]([C])[C][C][C][C]=C([C][O])C(=O)O[C];197.0775:[C]([C])[C][C][C]=C([C]([C]=O)[O])C(=O)O[C];240.2326:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C]=[C][C][O] 340.26135963199994 CNP0241978 C20H36O4 109.1022:[C8H15-2H]+;183.1008:[C10H16O3-H]+;185.1209:[C10H16O3]+H+;197.0775:[C10H14O4-H]+;240.2326:[C16H30O+H]+H+ UHFFFAOYSA GRBBECUHXQCEBW 162.09641003173405 109.1022_118.8;183.1008_218.7;185.1209_116.1;197.0775_183.6;240.2326_999.0 5 10 1270 1270_CNP0241978 0.9975604033924367 0.9345071589700764 InChI=1S/C20H36O4/c1-6-9-10-15(4)11-16(5)13-20(8-3)14-17(7-2)18(23-24-20)12-19(21)22/h13,15,17-18H,6-12,14H2,1-5H3,(H,21,22) 1042.0;796.0;708.0;808.0;1160.0;1042.0 2 109.0651:[C]([C])[C]([C]=C([C])[C])[O];109.1022:[C]([C])[C]([C])[C]C([C])=[C];183.1008:[C]([C])[C]1[C][C]([C][C])OO[C]1[C][C]=O;185.1209:[C]([C])[C]1[C][C]([C][C])OO[C]1[C][C]=O;197.0775:[C]([C])C1([C])[C][C]([C])[C]([C]C(=O)[O])OO1;240.2326:[C]([C])[C][C]C([C][C])([C]=C([C])[C][C]([C])[C][C][C])[O] 340.261359632 CNP0353387 C20H36O4 109.0651:[C7H11O-2H]+;109.1022:[C8H14-H]+;183.1008:[C10H15O3]+;185.1209:[C10H15O3+H]+H+;197.0775:[C10H15O4-2H]+;240.2326:[C16H29O+2H]+H+ UHFFFAOYSA IVJFFFBKADEWIF 153.63968158117322 109.0651_113.4;109.1022_118.8;183.1008_218.7;185.1209_116.1;197.0775_183.6;240.2326_999.0 6 10 1270 1270_CNP0353387 0.9419339701159 0.8117421792529944 InChI=1S/C20H36O4/c1-5-9-11-16(6-2)12-10-13-20(8-4)15-17(7-3)18(23-24-20)14-19(21)22/h9,11,16-18H,5-8,10,12-15H2,1-4H3,(H,21,22) 1168.0;796.0;708.0;808.0;1042.0 2 109.0651:[C]([C])[C]([C])[C][C][C]=O;109.1022:[C]([C])[C]([C]=[C][C])[C][C];183.1008:[C]([C])[C]1[C][C]([C][C])OO[C]1[C][C]=O;185.1209:[C]([C])[C]1[C][C]([C][C])OO[C]1[C][C]=O;240.2326:[C]([C])[C]([C]=[C][C])[C][C][C]C([C][C])([C][C][C][C])[O] 340.261359632 CNP0164976 C20H36O4 109.0651:[C7H10O-H]+;109.1022:[C8H14-H]+;183.1008:[C10H15O3]+;185.1209:[C10H15O3+H]+H+;240.2326:[C16H29O+2H]+H+ UHFFFAOYSA KCBAKIPOBYUWOG 133.4562381350694 109.0651_113.4;109.1022_118.8;183.1008_218.7;185.1209_116.1;240.2326_999.0 5 10 1270 1270_CNP0164976 0.8893254420915117 0.8117421792529944 InChI=1S/C20H36O4/c1-6-10-16(7-2)11-15(5)13-20(9-4)14-17(8-3)18(23-24-20)12-19(21)22/h6,10,15-18H,7-9,11-14H2,1-5H3,(H,21,22) 1168.0;796.0;708.0;808.0;1042.0 2 109.0651:[C]([C])[C]([C])[C][C][C]=O;109.1022:[C]([C])[C]([C]=[C])[C][C][C];183.1008:[C]([C])[C]1[C][C]([C][C])OO[C]1[C][C]=O;185.1209:[C]([C])[C]1[C][C]([C][C])OO[C]1[C][C]=O;240.2326:[C]([C])[C]([C]=[C])[C][C]([C])[C]C([C][C])([C][C][C][C])[O] 340.261359632 CNP0230822 C20H36O4 109.0651:[C7H10O-H]+;109.1022:[C8H14-H]+;183.1008:[C10H15O3]+;185.1209:[C10H15O3+H]+H+;240.2326:[C16H29O+2H]+H+ UHFFFAOYSA OPGLOTCFFKFOLY 133.4562381350694 109.0651_113.4;109.1022_118.8;183.1008_218.7;185.1209_116.1;240.2326_999.0 5 10 1270 1270_CNP0230822 0.8893254420915117 0.7811637846014047 InChI=1S/C20H36O4/c1-6-9-10-17(7-2)11-15(4)13-20(8-3)14-16(5)18(23-24-20)12-19(21)22/h9-10,15-18H,6-8,11-14H2,1-5H3,(H,21,22) 796.0;708.0;808.0;1042.0 2 109.1022:[C]([C])[C]([C]=[C])[C][C][C];183.1008:[C]([C])C1([C])[C][C]([C])[C]([C][C]=O)OO1;185.1209:[C]([C])C1([C])[C][C]([C])[C]([C][C]=O)OO1;240.2326:[C]([C])[C]([C]=[C][C])[C][C]([C])[C]C([C][C])([C][C][C])[O] 340.261359632 CNP0331412 C20H36O4 109.1022:[C8H14-H]+;183.1008:[C10H15O3]+;185.1209:[C10H15O3+H]+H+;240.2326:[C16H29O+2H]+H+ UHFFFAOYSA MJDZHHOHHNSIDH 128.4289306688415 109.1022_118.8;183.1008_218.7;185.1209_116.1;240.2326_999.0 4 10 1270 1270_CNP0331412 0.8743332524357256 0.7709200953184758 InChI=1S/C20H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(21)20(23)24-19(17)22/h9-10,17-18,20-21,23H,2-8,11-16H2,1H3 1256.0;796.0;708.0;808.0;1244.0 2 109.0651:[C]([C])[C][C][C][C][C]=O;109.1022:[C]([C])[C][C][C][C][C]=[C];183.1008:[C]([C])[C][C][C][C][C]1[C][C]([O])OC1=O;185.1209:[C]([C])[C][C][C][C][C]1[C][C]([O])OC1=O;240.2326:[C]([C])[C][C][C][C][C]=[C][C][C][C][C][C][C][C][C][O] 340.261359632 CNP0318812 C20H36O4 109.0651:[C7H11O-2H]+;109.1022:[C8H14-H]+;183.1008:[C10H15O3]+;185.1209:[C10H15O3+H]+H+;240.2326:[C16H29O+2H]+H+ UHFFFAOYSA VDUIQHBYJYLMJO 126.74479465710652 109.0651_113.4;109.1022_118.8;183.1008_218.7;185.1209_116.1;240.2326_999.0 5 10 1270 1270_CNP0318812 0.9194253490583628 0.7697497530416373 InChI=1S/C20H36O4/c1-2-3-7-10-16(22)12-13-18-17(19(23)15-20(18)24)11-8-5-4-6-9-14-21/h12-13,16-18,20-22,24H,2-11,14-15H2,1H3 1244.0;708.0;696.0;896.0;1244.0 2 109.0651:[C]([C])[C][C]([C]=[C][C])[O];109.1022:[C]([C])[C][C][C][C][C]=[C];183.1008:[C]([C])[C]([C]=[C][C]1[C]C([C][C]1[O])=O)[O];185.1209:[C]([C])[C]([C]=[C][C]1[C]C([C][C]1[O])=O)[O];240.2326:[C]([C])[C][C][C][C]([C]=[C][C][C][C][C][C][C][C][C])[O] 340.26135963199994 CNP0221445 C20H36O4 109.0651:[C7H11O-2H]+;109.1022:[C8H13]+;183.1008:[C10H14O3]+H+;185.1209:[C10H14O3+2H]+H+;240.2326:[C16H29O+2H]+H+ UHFFFAOYSA CMHCOGHTKXUQKW 126.55238199014244 109.0651_113.4;109.1022_118.8;183.1008_218.7;185.1209_116.1;240.2326_999.0 5 10 1270 1270_CNP0221445 0.9036069664636611 0.7463912442288779 InChI=1S/C20H36O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h12,14,16-19,21-22H,2-11,13,15H2,1H3,(H,23,24) 796.0;708.0;1244.0;796.0;1244.0 2 109.0651:[C]=[C][C]1[C][C][C]([C]1)[O];109.1022:[C]([C])[C][C][C][C][C]=[C];183.1008:[C]([C][C][C][C]([C])[C][O])[C][C]C(=O)[O];185.1209:[C]([C][C][C][C][C]([C])[O])[C][C]C(=O)[O];240.2326:[C]([C])[C][C][C][C]([C]=[C][C]([C][C])[C][C][C][C][C])[O] 340.261359632 CNP0350211 C20H36O4 109.0651:[C7H10O-H]+;109.1022:[C8H13]+;183.1008:[C10H17O3-2H]+;185.1209:[C10H18O3-H]+;240.2326:[C16H29O+2H]+H+ UHFFFAOYSA HYBPXYQCXNOTFK 122.7120755550814 109.0651_113.4;109.1022_118.8;183.1008_218.7;185.1209_116.1;240.2326_999.0 5 10 1270 1270_CNP0350211 0.8979639636355052 0.7434333515713883 InChI=1S/C20H36O4/c1-4-5-6-7-8-12-15-19(23-2)17-18(21)14-11-9-10-13-16-20(22)24-3/h17H,4-16H2,1-3H3 908.0;712.0;612.0;1291.0 2 109.0651:[C]([C][C][C])[C][C][C]=O;183.1008:[C]([C][C][C]C([C])=O)[C][C]C(=O)O[C];185.1209:[C]([C][C][C]C([C])=O)[C][C]C(=O)O[C];240.2326:[C]([C])[C][C][C][C][C][C]C(=[C][C][C][C][C][C])O[C] 340.261359632 CNP0268714 C20H36O4 109.0651:[C7H11O-2H]+;183.1008:[C10H16O3-H]+;185.1209:[C10H16O3]+H+;240.2326:[C16H29O+2H]+H+ UHFFFAOYSA YJUGEDOVVZWVQY 122.2257767807105 109.0651_113.4;183.1008_218.7;185.1209_116.1;240.2326_999.0 4 10 1270 1270_CNP0268714 0.8913448098225801 0.729443998972233 InChI=1S/C18H33N3O3/c1-23-12-16-4-3-6-20(16)10-15-11-21-7-5-14(15)8-17(21)9-19-18(22)13-24-2/h14-17H,3-13H2,1-2H3,(H,19,22)/p+1 1466.0;1101.0;653.0;1158.0 2 109.0651:[C]1[C][C][C][C]([C][N+])[N]1;183.1008:[C]1[C][C]([C][N+]=C([C]O[C])[O])[N][C][C]1;185.1209:[C]1[C][C][C][C]([C][N+]=C([C]O[C])[O])[N]1;240.2326:[C]([C])[C]([C]O[C])[N][C][C]1[C]N2[C][C][C]1[C][C]2[C] 340.25946836809 CNP0369481 C18H34N3O3+ 109.0651:[C6H11N2-2H]+;183.1008:[C9H16N2O2-H]+;185.1209:[C9H17N2O2]+;240.2326:[C14H25N2O+2H]+H+ UHFFFAOYSA SHAHCPXQUKZNEO 119.92582684642667 109.0651_113.4;183.1008_218.7;185.1209_116.1;240.2326_999.0 4 10 1270 1270_CNP0369481 0.8174934433085403 0.7287406206912017 InChI=1S/C20H36O4/c1-13(12-17(22)23)6-7-15-19(4)10-9-16(21)18(2,3)14(19)8-11-20(15,5)24/h13-16,21,24H,6-12H2,1-5H3,(H,22,23) 1156.0;1492.0;1244.0;796.0;1244.0 2 109.0651:[C]([C][C]([C])[C][C]=O)[C];109.1022:[C][C][C]([C]([C])[C])[C][C];183.1008:[C]([C][C][C]C(=O)[O])[C]C([C])([C][C])[O];185.1209:[C]([C][C]([C])[C]C(=O)[O])[C]C([C])([C])[O];240.2326:[C]([C][C][C])[C]C1([C])[C][C][C](C([C])([C])[C]1[C][C])[O] 340.261359632 CNP0327530 C20H36O4 109.0651:[C7H10O-H]+;109.1022:[C8H14-H]+;183.1008:[C10H17O3-2H]+;185.1209:[C10H18O3-H]+;240.2326:[C16H29O+2H]+H+ UHFFFAOYSA QBLCBVUJOBOSCE 119.81018641061893 109.0651_113.4;109.1022_118.8;183.1008_218.7;185.1209_116.1;240.2326_999.0 5 10 1270 1270_CNP0327530 0.9193490906241235 0.7256165471894357 InChI=1S/C20H36O4/c1-13(11-17(22)23)7-8-14-19(4)10-6-9-18(2,3)15(19)12-16(21)20(14,5)24/h13-16,21,24H,6-12H2,1-5H3,(H,22,23) 1156.0;1044.0;1156.0;1056.0;1244.0 2 109.0651:[C]([C][C]([C])[C][C]=O)[C];109.1022:[C]1[C][C][C]([C])[C][C]1[C];183.1008:[C]([C][C]([C])[C]C(=O)[O])[C]C([C])([C])[O];185.1209:[C]([C][C]([C])[C]C(=O)[O])[C]C([C])([C])[O];240.2326:[C]([C][C][C])[C](C1([C])[C][C][C]C([C])([C])[C]1)[C]([C])[O] 340.261359632 CNP0425025 C20H36O4 109.0651:[C7H10O-H]+;109.1022:[C8H13]+;183.1008:[C10H16O3-H]+;185.1209:[C10H16O3]+H+;240.2326:[C16H29O+2H]+H+ UHFFFAOYSA LACGHZYLBIIQEJ 119.29656631318008 109.0651_113.4;109.1022_118.8;183.1008_218.7;185.1209_116.1;240.2326_999.0 5 10 1270 1270_CNP0425025 0.9123362499695971 0.6816683029828909 InChI=1S/C20H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(21)20(24)18(22)15-16-19(20)23/h15-18,21-22,24H,2-14H2,1H3 808.0;1044.0;1256.0 2 183.1008:[C]([C])[C][C][C]C1([C]([C]=[C]C1=O)[O])[O];185.1209:[C]([C])[C][C][C][C][C][C]([C]([C]=O)[O])[O];240.2326:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C][O] 340.261359632 CNP0126300 C20H36O4 183.1008:[C10H13O3+H]+H+;185.1209:[C10H17O3]+;240.2326:[C16H29O+2H]+H+ UHFFFAOYSA KTGDBJGIJSOKMB 112.07115965777598 183.1008_218.7;185.1209_116.1;240.2326_999.0 3 10 1270 1270_CNP0126300 0.8498328894329478 0.6333503272870402 InChI=1S/C20H36O4/c1-3-4-5-12-15-19(24-18(2)21)16-13-10-8-6-7-9-11-14-17-20(22)23/h10,13,19H,3-9,11-12,14-17H2,1-2H3,(H,22,23) 908.0;796.0;808.0 2 109.0651:[C]([C])[C][C][C][C][C]=O;109.1022:[C]([C][C][C]=[C][C])[C][C];240.2326:[C]([C])[C][C][C][C][C]([C][C]=[C][C][C][C][C][C][C])[O] 340.261359632 CNP0219652 C20H36O4 109.0651:[C7H11O-2H]+;109.1022:[C8H14-H]+;240.2326:[C16H30O+H]+H+ UHFFFAOYSA OZNJPDLVWMTLKB 104.12733779477506 109.0651_113.4;109.1022_118.8;240.2326_999.0 3 10 1270 1270_CNP0219652 0.876380985025792 0.6204019486606298 InChI=1S/C20H36O4/c1-13(11-16(22)23)7-8-15-19(4)10-6-9-18(2,3)17(19)14(21)12-20(15,5)24/h13-15,17,21,24H,6-12H2,1-5H3,(H,22,23) 1156.0;1044.0;796.0;1244.0 2 109.0651:[C]([C][C]([C])[C][C]=O)[C];109.1022:[C]1[C][C][C]([C])[C][C]1[C];185.1209:[C]([C][C]([C])[C]C(=O)[O])[C]C([C])([C])[O];240.2326:[C]([C][C][C])[C](C1([C])[C][C][C]C([C])([C])[C]1)[C]([C])[O] 340.261359632 CNP0153667 C20H36O4 109.0651:[C7H10O-H]+;109.1022:[C8H13]+;185.1209:[C10H18O3-H]+;240.2326:[C16H29O+2H]+H+ UHFFFAOYSA PMWPGPVEWNULGV 101.998531450106 109.0651_113.4;109.1022_118.8;185.1209_116.1;240.2326_999.0 4 10 1270 1270_CNP0153667 0.8610176822992228 0.6101465378886322 InChI=1S/C20H36O4/c1-18(2,24)9-5-6-15-16(22)8-7-14-12-19(3,17(23)13-21)10-11-20(14,15)4/h14-15,17,21,23-24H,5-13H2,1-4H3 1044.0;1044.0;1044.0;1244.0 2 109.0651:[C]1[C][C][C]([C])[C]C1=O;109.1022:[C]1[C][C]([C])[C][C][C]1[C];185.1209:[C]([C][C][C]C([C])([C])[C]([C][O])[O])[C]=O;240.2326:[C]([C][C]C([C])([C])[O])[C]C1([C])[C][C][C]([C])[C][C]1[C] 340.26135963199994 CNP0329210 C20H36O4 109.0651:[C7H9O]+;109.1022:[C8H13]+;185.1209:[C10H17O3]+;240.2326:[C16H29O+2H]+H+ UHFFFAOYSA FJJJMVMQOPZHKN 100.31246834147194 109.0651_113.4;109.1022_118.8;185.1209_116.1;240.2326_999.0 4 10 1270 1270_CNP0329210 0.8584416199664968 0.5612706219410701 InChI=1S/C20H38O4/c21-19(22)17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20(23)24/h1-18H2,(H,21,22)(H,23,24)/p-2 808.0 2 240.2326:[C]([C][C][C][C][C][C])[C][C][C][C][C][C][C][C][C]=O 340.26245679181994 CNP0029321 C20H36O4-2 240.2326:[C16H30O+H]+H+ UHFFFAOYSA JJOJFIHJIRWASH 92.2769170981325 240.2326_999.0 1 10 1270 1270_CNP0029321 0.855831878269266 0.5243390945377705 InChI=1S/C20H36O4/c1-5-6-7-8-10-17(3)14-20(23)24-15-18(4)12-9-11-16(2)13-19(21)22/h14,16,18H,5-13,15H2,1-4H3,(H,21,22) 808.0;796.0;1291.0 2 109.0651:[C]([C])[C]C([C])=[C][C]=O;109.1022:[C]([C])[C][C][C]C([C])=[C];240.2326:[C]([C])[C][C][C][C]C([C])=[C][C]O[C][C]([C])[C][C][C] 340.261359632 CNP0175612 C20H36O4 109.0651:[C7H10O-H]+;109.1022:[C8H14-H]+;240.2326:[C16H29O+2H]+H+ UHFFFAOYSA HPMCDJQPMNPVHR 86.2051090268034 109.0651_113.4;109.1022_118.8;240.2326_999.0 3 10 1270 1270_CNP0175612 0.8242604969647476 0.5223987524302729 InChI=1S/C20H36O4/c1-23-19(21)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20(22)24-2/h3-4H,5-18H2,1-2H3 908.0;796.0;1291.0 2 109.0651:[C]([C])[C][C][C][C][C]=O;109.1022:[C](=[C])[C][C][C][C][C][C];240.2326:[C](=[C][C][C][C][C][C])[C][C][C][C][C][C][C][C]O[C] 340.26135963199994 CNP0388243 C20H36O4 109.0651:[C7H11O-2H]+;109.1022:[C8H14-H]+;240.2326:[C16H29O+2H]+H+ UHFFFAOYSA HGGLIXDRUINGBB 85.88610286329468 109.0651_113.4;109.1022_118.8;240.2326_999.0 3 10 1270 1270_CNP0388243 0.8009048942690301 0.4887677726765311 InChI=1S/C20H36O4/c1-13(12-17(22)23)8-10-18(3)14(2)9-11-19(4)15(18)6-7-16(21)20(19,5)24/h13-16,21,24H,6-12H2,1-5H3,(H,22,23) 1244.0;1244.0 2 109.1022:[C]([C])[C]([C])[C]([C])[C][C];240.2326:[C]([C][C]1C([C])([C][C][C][C])[C]([C])[C][C][C]1[C])[C][O] 340.26135963199994 CNP0121928 C20H36O4 109.1022:[C8H15-2H]+;240.2326:[C16H29O+2H]+H+ UHFFFAOYSA HXWFNTAOIMPSJN 80.35692850541989 109.1022_118.8;240.2326_999.0 2 10 1270 1270_CNP0121928 0.7962123727125768 0.4198397762011527 InChI=1S/C20H36O4/c1-6-9-10-16(7-2)13-18(21)12-15(4)11-17(8-3)19(22)14-20(23)24-5/h12,16-17,19,22H,6-11,13-14H2,1-5H3 1160.0;796.0;696.0;796.0 2 109.0651:[C]([C])[C]([C])[C]C([C])=O;183.1008:C([C])([C][C]([C])[C]([C]C(=O)O[C])[O])=[C];185.1209:C([C])([C][C]([C])[C]([C]C(=O)O[C])[O])=[C];197.0775:C([C])([C][C][C]([C]C(=O)O[C])[O])=[C][C]=O 340.261359632 CNP0176391 C20H36O4 109.0651:[C7H11O-2H]+;183.1008:[C10H16O3-H]+;185.1209:[C10H16O3]+H+;197.0775:[C10H14O4-H]+ UHFFFAOYSA SZCLBXFHUKXOSA 69.02467135912181 109.0651_113.4;183.1008_218.7;185.1209_116.1;197.0775_183.6 4 10 1270 1270_CNP0176391 0.7459088086222275 0.3847864512142219 InChI=1S/C20H36O4/c1-3-5-7-9-11-13-17-23-19(21)15-16-20(22)24-18-14-12-10-8-6-4-2/h15-16H,3-14,17-18H2,1-2H3 708.0;908.0;796.0 2 183.1008:[C]([C])[C][C][C][C]OC([C]=[C][C]=O)=O;185.1209:[C]([C])[C][C][C][C]OC([C]=[C][C]=O)=O;197.0775:[C]([C])[C][C][C]OC([C]=[C]C(=O)O[C])=O 340.261359632 CNP0086552 C20H36O4 183.1008:[C10H14O3]+H+;185.1209:[C10H14O3+2H]+H+;197.0775:[C10H14O4-H]+ UHFFFAOYSA TVWTZAGVNBPXHU 63.26165324025701 183.1008_218.7;185.1209_116.1;197.0775_183.6 3 10 1270 1270_CNP0086552 0.7058961021864997 0.3141164616995222 InChI=1S/C20H36O4/c1-2-3-7-10-16(22)12-13-18-17(19(23)15-20(18)24)11-8-5-4-6-9-14-21/h5,8,12-13,16-24H,2-4,6-7,9-11,14-15H2,1H3 1244.0;708.0;796.0;696.0 2 109.0651:[C]([C])[C][C]([C]=[C][C])[O];109.1022:[C]([C])[C][C][C][C][C]=[C];183.1008:[C]([C])[C]([C]=[C][C]1[C][C]([C][C]1[O])[O])[O];185.1209:[C]([C])[C]([C]=[C][C]1[C][C]([C][C]1[O])[O])[O] 340.261359632 CNP0347292 C20H36O4 109.0651:[C7H11O-2H]+;109.1022:[C8H13]+;183.1008:[C10H16O3-H]+;185.1209:[C10H16O3]+H+ UHFFFAOYSA QYBXRFWLQYXAPC 51.64299994031906 109.0651_113.4;109.1022_118.8;183.1008_218.7;185.1209_116.1 4 10 1270 1270_CNP0347292 0.668919133014619 0.3052028539445601 InChI=1S/C20H36O4/c1-14-8-7-11-19(3,4)16(14)9-12-20(5,23)13-10-17(21)15(2)18(22)24-6/h15-17,21,23H,1,7-13H2,2-6H3 1244.0;696.0;908.0;708.0 2 109.0651:[C]([C][C][C]=[C])[C]([C])[O];109.1022:[C]1[C][C][C]([C])[C]C1=[C];183.1008:[C]([C][C][C]([C])C(=O)O[C])C([C])([C])[O];185.1209:[C]([C][C][C]([C])C(=O)O[C])C([C])([C])[O] 340.261359632 CNP0320465 C20H36O4 109.0651:[C7H11O-2H]+;109.1022:[C8H12]+H+;183.1008:[C10H17O3-2H]+;185.1209:[C10H17O3]+ UHFFFAOYSA OKRBMWPDGMFNRO 50.17753887448713 109.0651_113.4;109.1022_118.8;183.1008_218.7;185.1209_116.1 4 10 1270 1270_CNP0320465 0.6865809398948809 0.3052028539445601 InChI=1S/C20H36O4/c1-14-8-7-11-19(3,4)16(14)9-12-20(5,23)13-10-17(21)15(2)18(22)24-6/h15,17,21,23H,7-13H2,1-6H3 1244.0;696.0;908.0;708.0 2 109.0651:[C]([C][C]=[C][C])[C]([C])[O];109.1022:[C]1[C][C]C([C])([C])[C]=[C]1;183.1008:[C]([C][C][C]([C])C(=O)O[C])C([C])([C])[O];185.1209:[C]([C][C][C]([C])C(=O)O[C])C([C])([C])[O] 340.261359632 CNP0431623 C20H36O4 109.0651:[C7H11O-2H]+;109.1022:[C8H12]+H+;183.1008:[C10H17O3-2H]+;185.1209:[C10H17O3]+ UHFFFAOYSA MQJKJXDCFQMCGC 50.17753887448713 109.0651_113.4;109.1022_118.8;183.1008_218.7;185.1209_116.1 4 10 1270 1270_CNP0431623 0.6858259007643744 0.2860225317751956 InChI=1S/C20H36O4/c1-15(2)16-7-12-18(3,22)10-6-11-19(4,23)13-9-17(21)20(5,24)14-8-16/h6-7,11-12,15-17,21-24H,8-10,13-14H2,1-5H3 796.0;796.0;1244.0;796.0 2 109.0651:[C]([C]=[C])C([C])([C]=[C])[O];109.1022:[C]=[C][C]([C][C])[C]([C])[C];183.1008:[C](=[C][C][C][C]C([C])([C][O])[O])[C]([C])[O];185.1209:[C](=[C])C([C])([C][C][C](C([C])([C])[O])[O])[O] 340.261359632 CNP0135274 C20H36O4 109.0651:[C7H10O-H]+;109.1022:[C8H14-H]+;183.1008:[C10H17O3-2H]+;185.1209:[C10H18O3-H]+ UHFFFAOYSA IKYKEAJCCSJHEP 47.02415630011153 109.0651_113.4;109.1022_118.8;183.1008_218.7;185.1209_116.1 4 10 1270 1270_CNP0135274 0.6568273020749464 0.2771800590179346 InChI=1S/C20H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(23)24-18-19(22)17-21/h6-9,19,21-22H,2-5,10-18H2,1H3 696.0;896.0;696.0 2 109.1022:[C]([C])[C][C][C]=[C][C]=[C];183.1008:[C]([C])[C][C][C][C][C]C(=O)O[C][C][O];185.1209:[C]([C])[C][C][C][C][C]C(=O)O[C][C][O] 340.261359632 CNP0227574 C20H36O4 109.1022:[C8H12]+H+;183.1008:[C10H17O3-2H]+;185.1209:[C10H17O3]+ UHFFFAOYSA USPSDZQQNLMVMK 45.5703903382616 109.1022_118.8;183.1008_218.7;185.1209_116.1 3 10 1270 1270_CNP0227574 0.6712309764676861 0.2745840019722489 InChI=1S/C20H36O4/c1-17(2)8-6-9-18(3)14-7-10-19(4,15(23)12-21)24-20(14,5)11-13(22)16(17)18/h13-16,21-23H,6-12H2,1-5H3 1244.0;1044.0;1244.0;796.0 2 109.0651:[C]1[C][C][C]([C])O[C]1[C];109.1022:[C]1[C][C][C]([C])[C][C]1[C];183.1008:[C]1[C][C]C([C])([C][C][O])OC1([C])[C][O];185.1209:[C]1[C][C]C([C])([C])OC1([C])[C]([C][O])[O] 340.261359632 CNP0165501 C20H36O4 109.0651:[C7H11O-2H]+;109.1022:[C8H13]+;183.1008:[C10H17O3-2H]+;185.1209:[C10H18O3-H]+ UHFFFAOYSA MQPCUHJZRNMPTD 45.14357993447048 109.0651_113.4;109.1022_118.8;183.1008_218.7;185.1209_116.1 4 10 1270 1270_CNP0165501 0.6554313865602363 0.2745840019722489 InChI=1S/C20H36O4/c1-17(13-22)8-5-9-18(2)14(17)6-10-19(3)15(18)7-11-20(4,24-19)16(23)12-21/h14-16,21-23H,5-13H2,1-4H3 1244.0;1044.0;1244.0;796.0 2 109.0651:[C]1[C][C][C]([C])O[C]1[C];109.1022:[C]1[C][C][C]([C])[C][C]1[C];183.1008:[C]([C])[C]1[C][C][C]C([C])([C]([C][O])[O])O1;185.1209:[C]1[C][C]C([C])([C])OC1([C])[C]([C][O])[O] 340.261359632 CNP0189485 C20H36O4 109.0651:[C7H11O-2H]+;109.1022:[C8H12]+H+;183.1008:[C10H17O3-2H]+;185.1209:[C10H18O3-H]+ UHFFFAOYSA HVPOUKMBNCGQNV 45.14357993447048 109.0651_113.4;109.1022_118.8;183.1008_218.7;185.1209_116.1 4 10 1270 1270_CNP0189485 0.6541637014194654 0.2744064015431225 InChI=1S/C20H36O4/c1-7-17(3,23)10-11-18(4)13(2)8-9-19(5)15(18)12-14(21)16(22)20(19,6)24/h7,13-16,21-24H,1,8-12H2,2-6H3 1244.0;1056.0;1244.0;796.0 2 109.0651:[C](=[C])[C]([C][C][C][C])[O];109.1022:[C](=[C])[C]([C])[C][C][C][C];183.1008:[C]1([C][C]([C][C])[C]([C])C([C])([C]1[O])[O])[O];185.1209:[C]([C])C1([C])[C][C][C]([C](C1([C])[O])[O])[O] 340.26135963199994 CNP0303092 C20H36O4 109.0651:[C7H11O-2H]+;109.1022:[C8H12]+H+;183.1008:[C10H17O3-2H]+;185.1209:[C10H18O3-H]+ UHFFFAOYSA POYQRVMPOBIHHI 45.1143811497231 109.0651_113.4;109.1022_118.8;183.1008_218.7;185.1209_116.1 4 10 1270 1270_CNP0303092 0.6730858734620803 0.2705037064767741 InChI=1S/C20H36O4/c1-13(14(22)12-21)6-7-16-19(4)10-9-17(23)18(2,3)15(19)8-11-20(16,5)24/h14-17,21-24H,1,6-12H2,2-5H3 1156.0;1492.0;1244.0;796.0 2 109.0651:[C]([C]C(=[C])[C]([C])[O])[C];109.1022:[C][C][C]([C]([C])[C])[C][C];183.1008:[C]([C]C(=[C])[C]([C][O])[O])[C][C]([C][C])[O];185.1209:[C]([C]C(=[C])[C]([C][O])[O])[C]C([C])([C])[O] 340.261359632 CNP0068136 C20H36O4 109.0651:[C7H10O-H]+;109.1022:[C8H14-H]+;183.1008:[C10H17O3-2H]+;185.1209:[C10H18O3-H]+ UHFFFAOYSA LEMHIBKCYLVJLL 44.47275008082575 109.0651_113.4;109.1022_118.8;183.1008_218.7;185.1209_116.1 4 10 1270 1270_CNP0068136 0.6698139676253397 0.2694622275695582 InChI=1S/C20H36O4/c1-17(2)13-6-10-20(24)12-18(3,16(23)11-21)8-5-14(20)19(13,4)9-7-15(17)22/h13-16,21-24H,5-12H2,1-4H3 1244.0;1492.0;1244.0;796.0 2 109.0651:[C]1[C][C][C]([C][C]1[C])[O];109.1022:[C][C][C]([C]([C])[C])[C][C];183.1008:[C]1[C][C]C([C][C])([C][C]1[C]([C][O])[O])[O];185.1209:[C]1[C][C]C([C])([C]C1([C])[C]([C][O])[O])[O] 340.261359632 CNP0111513 C20H36O4 109.0651:[C7H11O-2H]+;109.1022:[C8H14-H]+;183.1008:[C10H17O3-2H]+;185.1209:[C10H18O3-H]+ UHFFFAOYSA IXDKKKJUDKOPHL 44.30152347636131 109.0651_113.4;109.1022_118.8;183.1008_218.7;185.1209_116.1 4 10 1270 1270_CNP0111513 0.7107727343890766 0.2673790542148354 InChI=1S/C20H36O4/c1-13-14(7-10-20(5,24)17(23)12-21)19(4)9-6-8-18(2,3)16(19)11-15(13)22/h14-17,21-24H,1,6-12H2,2-5H3 1244.0;1044.0;1144.0;1044.0 2 109.0651:[C]([C][C][C]=[C])[C]([C])[O];109.1022:[C]1[C][C][C]([C])[C][C]1[C];183.1008:[C]([C][C]C(=[C])[C]([C])[O])C([C])([C][O])[O];185.1209:[C]([C][C]C(=[C])[C]([C])[O])C([C])([C][O])[O] 340.261359632 CNP0214222 C20H36O4 109.0651:[C7H11O-2H]+;109.1022:[C8H13]+;183.1008:[C10H16O3-H]+;185.1209:[C10H16O3]+H+ UHFFFAOYSA RINAQRNARSMPFF 43.95903483106218 109.0651_113.4;109.1022_118.8;183.1008_218.7;185.1209_116.1 4 10 1270 1270_CNP0214222 0.669943022831399 0.2673790542148354 InChI=1S/C20H36O4/c1-17(2)8-6-9-18(3)13-7-10-19(4,16(23)12-21)24-20(13,5)15(22)11-14(17)18/h13-16,21-23H,6-12H2,1-5H3 1244.0;1044.0;1144.0;1044.0 2 109.0651:[C]1[C][C][C]([C])O[C]1[C];109.1022:[C]1[C][C][C]([C])[C][C]1[C];183.1008:[C]1[C][C]C([C])([C]([C])[O])OC1([C])[C][O];185.1209:[C]1[C][C]C([C])([C]([C])[O])OC1([C])[C][O] 340.261359632 CNP0263517 C20H36O4 109.0651:[C7H11O-2H]+;109.1022:[C8H13]+;183.1008:[C10H16O3-H]+;185.1209:[C10H16O3]+H+ UHFFFAOYSA YWTBYYFVZRIQQE 43.95903483106218 109.0651_113.4;109.1022_118.8;183.1008_218.7;185.1209_116.1 4 10 1270 1270_CNP0263517 0.6466309555667108 0.2637421686156637 InChI=1S/C20H36O4/c1-12(2)13-7-10-19(4,22)16-14-11-18(3,21)8-6-9-20(5,23)17(24-14)15(13)16/h12-17,21-23H,6-11H2,1-5H3 1244.0;1156.0;1492.0;796.0 2 109.0651:[C]1[C][C][C][C]C1([C])[O];109.1022:[C]([C][C][C]([C])[C])[C][C];183.1008:[C]([C])C([C])([C]1[C][C]([C]O1)[C]([C])[O])[O];185.1209:[C]1[C][C]C([C])([C]O[C][C]C1([C])[O])[O] 340.261359632 CNP0205791 C20H36O4 109.0651:[C7H11O-2H]+;109.1022:[C8H14-H]+;183.1008:[C10H16O3-H]+;185.1209:[C10H18O3-H]+ UHFFFAOYSA NRKHPUCURQOLAD 43.3611047456258 109.0651_113.4;109.1022_118.8;183.1008_218.7;185.1209_116.1 4 10 1270 1270_CNP0205791 0.6428539942834147 0.2637421686156637 InChI=1S/C20H36O4/c1-12(2)13-8-11-18(3,21)15-14(13)16-19(4,22)9-6-7-10-20(5,23)17(15)24-16/h12-17,21-23H,6-11H2,1-5H3 1244.0;1156.0;1492.0;796.0 2 109.0651:[C]1[C][C][C][C]C1([C])[O];109.1022:[C]([C][C][C]([C])[C])[C][C];183.1008:[C]1[C][C](C([C])([C])[O])O[C]1C([C])([C])[O];185.1209:[C]1[C][C]C([C])([C]O[C]C([C])([C]1)[O])[O] 340.261359632 CNP0433440 C20H36O4 109.0651:[C7H11O-2H]+;109.1022:[C8H14-H]+;183.1008:[C10H16O3-H]+;185.1209:[C10H18O3-H]+ UHFFFAOYSA RANCZPPTWFJGFH 43.3611047456258 109.0651_113.4;109.1022_118.8;183.1008_218.7;185.1209_116.1 4 10 1270 1270_CNP0433440 0.6406020151458404 0.2585117483446611 InChI=1S/C20H36O4/c1-14(2)20-11-8-15(3)6-7-16(21)18(4,23)10-9-17(22)19(5,24-20)12-13-20/h8,14,16-17,21-23H,6-7,9-13H2,1-5H3 1244.0;1404.0;1244.0;1044.0 2 109.0651:[C]1[C][C]([C])O[C]1[C][C];109.1022:[C]([C]=[C][C])[C][C]([C])[C];183.1008:[C]([C][C]=[C])[C](C([C])([C][C][C][O])[O])[O];185.1209:[C]([C][C]=[C])[C](C([C])([C][C][C][O])[O])[O] 340.261359632 CNP0102042 C20H36O4 109.0651:[C7H11O-2H]+;109.1022:[C8H13]+;183.1008:[C10H17O3-2H]+;185.1209:[C10H17O3]+ UHFFFAOYSA SNFUHGCKRJZRPU 42.50118612728348 109.0651_113.4;109.1022_118.8;183.1008_218.7;185.1209_116.1 4 10 1270 1270_CNP0102042 0.6571820914847721 0.2546407314962156 InChI=1S/C20H36O4/c1-14-12-15(23)16-17(2,3)6-5-7-18(16,4)20(14)9-8-19(13-22,24-20)10-11-21/h14-16,21-23H,5-13H2,1-4H3 1044.0;1044.0;796.0 2 109.1022:[C]1[C][C][C]([C])[C][C]1[C];183.1008:[C]1[C][C]([C][C][O])O[C]1[C]([C])[C][C][O];185.1209:[C]1[C]C([C][C][O])([C][O])O[C]1[C]([C])[C] 340.26135963199994 CNP0265973 C20H36O4 109.1022:[C8H13]+;183.1008:[C10H15O3]+;185.1209:[C10H18O3-H]+ UHFFFAOYSA MBCYMSZGEMPFQT 41.8647631846856 109.1022_118.8;183.1008_218.7;185.1209_116.1 3 10 1270 1270_CNP0265973 0.6419076112698757 0.2448983057598731 InChI=1S/C20H36O4/c1-15-5-6-16-17(2,13-22)7-4-8-18(16,3)20(15)10-9-19(14-23,24-20)11-12-21/h15-16,21-23H,4-14H2,1-3H3 1044.0;1244.0;796.0 2 109.1022:[C]1[C][C][C]([C])[C][C]1[C];183.1008:[C][C][C][C]1[C][C]C([C][C][O])([C][O])O1;185.1209:[C]1[C]C([C][C][O])([C][O])O[C]1[C]([C])[C] 340.26135963199994 CNP0048431 C20H36O4 109.1022:[C8H12]+H+;183.1008:[C10H17O3-2H]+;185.1209:[C10H18O3-H]+ UHFFFAOYSA DDONJAULPZMIKQ 40.26303849633808 109.1022_118.8;183.1008_218.7;185.1209_116.1 3 10 1270 1270_CNP0048431 0.6413274404801679 0.2414315724641618 InChI=1S/C20H36O4/c1-13(8-11-21)6-10-20(14(2)22)17(24)12-15-18(3,4)16(23)7-9-19(15,20)5/h13,15-17,21,23-24H,6-12H2,1-5H3 1244.0;1244.0;796.0 2 109.0651:[C]([C][C][C])[C]C([C])=O;183.1008:[C]([C][C][C][C][O])[C](C([C])=O)[C]([C])[O];185.1209:[C]([C][C]([C])[C][C][O])[C](C([C])=O)[C][O] 340.261359632 CNP0381270 C20H36O4 109.0651:[C7H11O-2H]+;183.1008:[C10H17O3-2H]+;185.1209:[C10H18O3-H]+ UHFFFAOYSA HUAZTTPKCIIDCX 39.6930826703528 109.0651_113.4;183.1008_218.7;185.1209_116.1 3 10 1270 1270_CNP0381270 0.6604181044281278 0.2376933580024596 InChI=1S/C20H36O4/c1-17(2)8-6-9-18(3)13(17)7-10-19(4)14(18)11-15(22)20(5,24-19)16(23)12-21/h13-16,21-23H,6-12H2,1-5H3 1044.0;1144.0;1044.0 2 109.1022:[C]1[C][C][C]([C])[C][C]1[C];183.1008:[C]([C])C1([C])[C][C][C](C([C])([C][O])O1)[O];185.1209:[C]([C])C1([C])[C][C][C](C([C])([C][O])O1)[O] 340.26135963199994 CNP0104828 C20H36O4 109.1022:[C8H13]+;183.1008:[C10H16O3-H]+;185.1209:[C10H16O3]+H+ UHFFFAOYSA UITMROQWAHVTMT 39.07849339292978 109.1022_118.8;183.1008_218.7;185.1209_116.1 3 10 1270 1270_CNP0104828 0.6311969299075868 0.2376933580024596 InChI=1S/C20H36O4/c1-17(2)8-6-9-18(3)14(17)7-10-19(4)16(18)13(22)11-20(5,24-19)15(23)12-21/h13-16,21-23H,6-12H2,1-5H3 1044.0;1144.0;1044.0 2 109.1022:[C]1[C][C][C]([C])[C][C]1[C];183.1008:[C]([C])C1([C])[C][C]([C]C([C])([C][O])O1)[O];185.1209:[C]([C])C1([C])[C][C]([C]C([C])([C][O])O1)[O] 340.26135963199994 CNP0416167 C20H36O4 109.1022:[C8H13]+;183.1008:[C10H16O3-H]+;185.1209:[C10H16O3]+H+ UHFFFAOYSA MBIVIKULQZRQCJ 39.07849339292978 109.1022_118.8;183.1008_218.7;185.1209_116.1 3 10 1270 1270_CNP0416167 0.6300739657609101 0.1485917457262091 InChI=1S/C21H32N4/c1-13(2)18-10-16(15(5)9-17(18)12-23-14(3)4)11-20-24-19-7-6-8-22-21(19)25-20/h6-9,13-14,16-18,23H,10-12H2,1-5H3,(H,22,24,25) 1772.0;1044.0;2022.0 2 109.0651:c1([C])n[c]c(n[c])n1;109.1022:[C]([C])([C])[C][C][C]=[C][C];183.1008:[c]1[c][c]n[c]c1n[c][C][C]([C])C([C])=[C] 340.262697024 CNP0005087 C21H32N4 109.0651:[C5H4N3+2H]+H+;109.1022:[C8H13]+;183.1008:[C12H12N2-H]+ UHFFFAOYSA PSIVVTJCLRXXKB 24.42954907282465 109.0651_113.4;109.1022_118.8;183.1008_218.7 3 10 1270 1270_CNP0005087 0.5275325390271675 0.1485850808986397 InChI=1S/C21H32N4/c1-13(2)18-9-16(15(5)8-17(18)11-23-14(3)4)10-21-24-19-6-7-22-12-20(19)25-21/h6-8,12-14,16-18,23H,9-11H2,1-5H3,(H,24,25) 1773.0;1044.0;2022.0 2 109.0651:c1([c][n])[c]nc([C])n1;109.1022:[C]([C])([C])[C][C][C]=[C][C];183.1008:[c]1[c][c]c([c]n1)n[c][C][C]([C])C([C])=[C] 340.262697024 CNP0010654 C21H32N4 109.0651:[C5H4N3+2H]+H+;109.1022:[C8H13]+;183.1008:[C12H12N2-H]+ UHFFFAOYSA BXJMTCBLJTVUEU 24.428453327355253 109.0651_113.4;109.1022_118.8;183.1008_218.7 3 10 1270 1270_CNP0010654 0.5278026482011907 0.1289627601368838 InChI=1S/C20H36O4/c1-7-20(6,24)14-8-9-16(3)17(21)12-10-15(2)11-13-18(22)19(4,5)23/h7,9-10,17-18,21-24H,1,8,11-14H2,2-6H3 1160.0;796.0 2 109.0651:[C]([C])=C([C])[C]([C][C])[O];185.1209:[C]([C]=[C][C][C][C](C([C])([C])[O])[O])[C][O] 340.26135963199994 CNP0314422 C20H36O4 109.0651:[C7H11O-2H]+;185.1209:[C10H18O3-H]+ UHFFFAOYSA PFPFSFZDWLOUQY 21.20240301325985 109.0651_113.4;185.1209_116.1 2 10 1270 1270_CNP0314422 0.56354496915336 0.1011861472312238 InChI=1S/C20H36O4/c1-13(9-11-21)6-7-16-19(4)12-14(22)17(23)18(2,3)15(19)8-10-20(16,5)24/h9,14-17,21-24H,6-8,10-12H2,1-5H3 1492.0;1492.0 2 109.1022:[C][C][C]([C]([C])[C])[C][C];185.1209:[C]([C][C][C]([C])[C][C]([C][O])[O])[C]([C])[O] 340.261359632 CNP0140702 C20H36O4 109.1022:[C8H14-H]+;185.1209:[C10H18O3-H]+ UHFFFAOYSA QAOKXODNDNENDR 16.63572856752052 109.1022_118.8;185.1209_116.1 2 10 1270 1270_CNP0140702 0.57427622809951 0.0745324905109819 InChI=1S/C20H36O4/c1-2-3-13-16-19(24-23)17-14-11-9-7-5-4-6-8-10-12-15-18-20(21)22/h9,11,14,17,19,23H,2-8,10,12-13,15-16,18H2,1H3,(H,21,22) 908.0;696.0 2 109.0651:[C]([C])[C][C][C][C][C]=O;109.1022:[C]([C][C])[C][C]=[C][C]=[C] 340.261359632 CNP0346780 C20H36O4 109.0651:[C7H11O-2H]+;109.1022:[C8H12]+H+ UHFFFAOYSA KEXNVBSLXJLOPR 12.253676175342974 109.0651_113.4;109.1022_118.8 2 10 1270 1270_CNP0346780 0.5353080316772207 0.0734480706952376 InChI=1S/C20H36O4/c1-7-8-14-24-20(4,5)18(21)13-12-16(2)10-9-11-17(3)15-19(22)23-6/h10,15,18,21H,7-9,11-14H2,1-6H3 972.0;696.0 2 109.0651:[C][C][C]C([C])=[C][C]=O;109.1022:[C]([C][C]C([C])=[C])=[C][C] 340.261359632 CNP0142123 C20H36O4 109.0651:[C7H8O]+H+;109.1022:[C8H12]+H+ UHFFFAOYSA KLCRMOLQCQAIIJ 12.075389777435776 109.0651_113.4;109.1022_118.8 2 10 1270 1270_CNP0142123 0.5596558440444731 0.0719485667163375 InChI=1S/C20H36O4/c1-16(9-6-10-18(15-22)13-14-21)7-5-8-17(2)11-12-19(23)20(3,4)24/h8-9,13,19,21-24H,5-7,10-12,14-15H2,1-4H3 1072.0;696.0 2 109.0651:[C][C][C]C(=[C][C])[C][O];109.1022:[C]([C][C]=[C][C])C([C])=[C] 340.26135963199994 CNP0163939 C20H36O4 109.0651:[C7H10O-H]+;109.1022:[C8H12]+H+ UHFFFAOYSA OUNTWVOXOAIJPN 11.828860565073374 109.0651_113.4;109.1022_118.8 2 10 1270 1270_CNP0163939 0.5360151711703752 0.0719485667163375 InChI=1S/C20H36O4/c1-7-20(6,24)14-17(21)13-16(3)10-8-9-15(2)11-12-18(22)19(4,5)23/h7,9,13,17-18,21-24H,1,8,10-12,14H2,2-6H3 1072.0;696.0 2 109.0651:[C](=[C])C([C])([C][C][C])[O];109.1022:[C]([C][C]C([C])=[C])=[C][C] 340.261359632 CNP0264389 C20H36O4 109.0651:[C7H10O-H]+;109.1022:[C8H12]+H+ UHFFFAOYSA DUKIIUKDKITKSX 11.828860565073374 109.0651_113.4;109.1022_118.8 2 10 1270 1270_CNP0264389 0.53627488262767 0.0719485667163375 InChI=1S/C20H36O4/c1-15(9-11-18(22)17(3)13-14-21)7-6-8-16(2)10-12-19(23)20(4,5)24/h8-9,13,18-19,21-24H,6-7,10-12,14H2,1-5H3 1072.0;696.0 2 109.0651:[C]([C])[C](C([C])=[C][C])[O];109.1022:[C]([C][C]=[C][C])C([C])=[C] 340.26135963199994 CNP0273588 C20H36O4 109.0651:[C7H10O-H]+;109.1022:[C8H12]+H+ UHFFFAOYSA SFDANVRYVJAZJT 11.828860565073374 109.0651_113.4;109.1022_118.8 2 10 1270 1270_CNP0273588 0.5359001877182992 0.0638796046276787 InChI=1S/C20H36O4/c1-17(2,23)15(21)6-9-18(3)11-14-13(18)5-8-19(4)12-20(14,24)10-7-16(19)22/h13-16,21-24H,5-12H2,1-4H3 1156.0;1044.0 2 109.0651:[C]1[C][C][C]([C])[C][C]1[O];109.1022:[C][C][C]1[C][C]C1([C])[C] 340.26135963199994 CNP0248615 C20H36O4 109.0651:[C7H10O-H]+;109.1022:[C8H13]+ UHFFFAOYSA BOAYJHNBWWHEFY 10.50226530671454 109.0651_113.4;109.1022_118.8 2 10 1270 1270_CNP0248615 0.6097646122895868 0.0628381257204629 InChI=1S/C20H36O4/c1-13(15(22)12-21)8-10-18(3)14(2)9-11-19(4)16(18)6-7-17(23)20(19,5)24/h14-17,21-24H,1,6-12H2,2-5H3 1244.0;1044.0 2 109.0651:[C]([C]C(=[C])[C][O])[C][C];109.1022:[C]([C][C]=[C])[C]([C])[C][C] 340.26135963199994 CNP0322899 C20H36O4 109.0651:[C7H11O-2H]+;109.1022:[C8H13]+ UHFFFAOYSA LSKHIBVYFGKXGG 10.331038702250106 109.0651_113.4;109.1022_118.8 2 10 1270 1270_CNP0322899 0.571165333451951 0.0614091018498208 InChI=1S/C20H36O4/c1-14(12-17(22)23)7-10-18(3)15(2)8-11-19(4)16(18)6-5-9-20(19,24)13-21/h14-16,21,24H,5-13H2,1-4H3,(H,22,23) 1144.0;1244.0 2 109.0651:[C]1[C][C][C]([C]([C])[C]1)[O];109.1022:[C]([C])[C]([C])[C]([C])[C][C] 340.26135963199994 CNP0313771 C20H36O4 109.0651:[C7H10O-H]+;109.1022:[C8H15-2H]+ UHFFFAOYSA LVKUKTFPMNKMIN 10.096096925346746 109.0651_113.4;109.1022_118.8 2 10 1270 1270_CNP0313771 0.5921294566072183 0.0317573578764765 InChI=1S/C20H36O4/c1-15-4-7-18-19(2,9-3-10-20(18,13-23)14-24)17(15)6-5-16(12-22)8-11-21/h7,15-17,21-24H,3-6,8-14H2,1-2H3 1144.0 2 109.1022:[C]=1[C][C]([C])[C][C]([C])[C]1 340.261359632 CNP0312624 C20H36O4 109.1022:[C8H11+H]+H+ UHFFFAOYSA JOPGEKPCAZMMKU 5.221137478902352 109.1022_118.8 1 10 1270 1270_CNP0312624 0.5442024854807744 1.0 InChI=1S/C22H40O5/c1-2-3-5-9-17-13-14-18(21(25)16-17)10-6-4-7-11-19(22(26)27)20(24)12-8-15-23/h13-14,17-21,23-25H,2-12,15-16H2,1H3,(H,26,27) 708.0;348.0;1244.0;1044.0;696.0;1244.0;1056.0;1244.0;1044.0;796.0 2 89.0602:[C]([C][C][O])[C][O];93.0711:[C]([C])[C][C][C][C]=[C];95.0851:[C]([C])[C][C][C][C]=[C];121.1014:[C]([C])[C][C][C][C][C]=[C][C];135.1183:[C]([C])[C][C][C][C]([C]=[C])[C][C];165.0912:[C]([C][C][C][C]C(=O)[O])[C][C][C]=[C];227.1279:[C]([C][C][C][C]([C][O])C(=O)[O])[C][C]([C]=[C])[C][O];253.1395:[C]([C][C][C][C]([C][O])C(=O)[O])[C][C]1[C]=[C][C][C][C]1[O];307.2282:[C]([C])[C][C][C][C]1[C]=[C][C]([C][C][C][C][C][C]([C])C(=O)[O])[C]([C]1)[O];359.2653:[C]([C])[C][C][C][C][C][C]([C][C][C][C][C][C][C]([C]([C][C][C][O])[O])C(=O)[O])[O] 384.2875743799999 CNP0095644 C22H40O5 89.0602:[C4H9O2]+;93.0711:[C7H11-2H]+;95.0851:[C7H11]+;121.1014:[C9H15-2H]+;135.1183:[C10H15]+;165.0912:[C10H15O2-2H]+;227.1279:[C12H19O4]+;253.1395:[C14H22O4-H]+;307.2282:[C19H31O3]+;359.2653:[C20H38O5]+H+ UHFFFAOYSA ADSNWNLTMACUJU 171.95669997376498 89.0602_118.6;93.0711_114.5;95.0851_170.7;121.1014_158.2;135.1183_93.7;165.0912_114.5;227.1279_143.6;253.1395_91.6;307.2282_137.4;359.2653_193.6 10 24 1274 1274_CNP0095644 1.0 0.9146267298669974 InChI=1S/C22H40O5/c1-6-27-22(5)13-11-18(16(2)3)14-20(25)21(4,26)12-7-8-17(15-23)9-10-19(22)24/h8,14,16,19-20,23-26H,6-7,9-13,15H2,1-5H3 808.0;696.0;1056.0;796.0;1256.0;1256.0;1060.0;1256.0;1156.0;1244.0;1244.0 2 89.0602:C([C])([C])([C][O])[O];93.0711:[C]([C])([C])C([C])=[C][C];95.0851:[C][C]C(=[C])[C]([C])[C];105.0707:[C][C]C(=[C][C])[C]([C])[C];121.0653:[C]([C][C][C]([C])[O])=C([C])[C];121.1014:[C]([C]C(=[C])[C]([C])[C])[C][C];165.0912:[C]([C][C][C]([C])[O])=C([C][C][C][O])[C];227.1279:[C]([C])OC([C])([C][C][C]=[C][C]([C]([C])[O])[O])[C][O];253.1395:[C]([C][C]C([C])([C]([C]=[C][C])[O])[O])=C([C][C][C][O])[C][O];307.2282:[C]=1[C][C]C([C])([C]([C]=C([C][C][C]([C])[C]([C][C][C]1)[O])[C]([C])[C])[O])[O];359.2653:[C]([C])OC([C])([C][C]C(=[C][C](C([C])([C])[O])[O])[C]([C])[C])[C]([C][C][C][C][O])[O] 384.28757438 CNP0435039 C22H40O5 89.0602:[C4H8O2]+H+;93.0711:[C7H9]+;95.0851:[C7H12-H]+;105.0707:[C8H11-2H]+;121.0653:[C8H11O-2H]+;121.1014:[C9H15-2H]+;165.0912:[C10H14O2-H]+;227.1279:[C12H21O4-2H]+;253.1395:[C14H23O4-2H]+;307.2282:[C19H32O3-H]+;359.2653:[C20H37O5+H]+H+ UHFFFAOYSA VPDZUMODCUBCQJ 157.27619417572507 89.0602_118.6;93.0711_114.5;95.0851_170.7;105.0707_104.1;121.0653_204.0;121.1014_158.2;165.0912_114.5;227.1279_143.6;253.1395_91.6;307.2282_137.4;359.2653_193.6 11 24 1274 1274_CNP0435039 0.9946201229285945 0.5353817358942271 InChI=1S/C23H36N4O/c1-25(2)21-8-6-18(7-9-21)23(28)24-15-22-14-19-10-13-27(22)17-20(19)16-26-11-4-3-5-12-26/h6-9,19-20,22H,3-5,10-17H2,1-2H3,(H,24,28) 1224.0;405.0;405.0;1201.0 2 147.078:[c]1[c]c([c][c]c1N([C])[C])[C]=O;165.0912:[c]1[c]c([c][c]c1N([C])[C])C([N])=O;227.1279:[c]1[c]c([c][c][c]1)C([N][C][C]2[C][C][C][C]N2[C])=O;359.2653:[C]1[C][C][C]N([C]1)[C][C]2[C]N3[C][C][C]2[C][C]3[C][N]C([c][c][c][c]N([C])[C])=O 384.288911772 CNP0004441 C23H36N4O 147.078:[C9H10NO-H]+;165.0912:[C9H11N2O+H]+H+;227.1279:[C14H17N2O-2H]+;359.2653:[C21H34N4O]+H+ UHFFFAOYSA UGMVELZZZGAVCE 92.0624765305971 147.078_120.7;165.0912_114.5;227.1279_143.6;359.2653_193.6 4 24 1274 1274_CNP0004441 0.6587084851821319 0.4571154031375252 InChI=1S/C23H34N4O/c1-26-23(13-22(25-26)17-6-3-2-4-7-17)21-16-27-10-9-18(21)12-19(27)14-24-15-20-8-5-11-28-20/h5,8,11,13,17-19,21,24H,2-4,6-7,9-10,12,14-16H2,1H3/p+2 2021.0;1225.0;1144.0;1224.0;1574.0;2022.0;1449.0 2 93.0711:[C]([C])[C]([C][C])[c][c];95.0851:[C]1[C][C][C][C]([C]1)[c];121.0653:[C]([C])[C]c1[c][c]n([C])[n+]1;121.1014:[C]1[C][C][C][C]([C]1)[c][c][c];135.1183:[C]1[C][C][C][C]([C]1)[c][c][c][C];165.0912:[c]1[c][c]oc1[C][N+][C][C]([C])[N][C];359.2653:[C]1[C][C][C][C]([C]1)c2[c]c([C]3[C]N4[C][C][C]3[C][C]4[C][N+][C][c]o[c])n([C])[n+]2 384.28781461218 CNP0051471 C23H36N4O+2 93.0711:[C7H10-H]+;95.0851:[C7H11]+;121.0653:[C7H10N2-H]+;121.1014:[C9H12]+H+;135.1183:[C10H13+H]+H+;165.0912:[C9H14N2O-H]+;359.2653:[C21H34N4O]+H+ UHFFFAOYSA NPYQLEBYAVPENP 78.60405623070605 93.0711_114.5;95.0851_170.7;121.0653_204.0;121.1014_158.2;135.1183_93.7;165.0912_114.5;359.2653_193.6 7 24 1274 1274_CNP0051471 0.6206649228630128 0.3507105879814577 InChI=1S/C23H36N4O/c1-23(2)18-26(22(28)24-15-19-9-5-3-6-10-19)17-21-16-25(13-14-27(21)23)20-11-7-4-8-12-20/h3,5-6,9-10,20-21H,4,7-8,11-18H2,1-2H3,(H,24,28) 405.0;1224.0;1834.0 2 93.0711:[c]1[c][c][c]c([c]1)[C];165.0912:[c]([c])[c][C]N=C([N][C][C]([C])[C])[O];359.2653:[C]1[C][C][C][C]([C]1)N2[C][C]N3[C]([C]2)[C]N([C]C3([C])[C])C(=N[C]c([c][c])[c])[O] 384.288911772 CNP0108785 C23H36N4O 93.0711:[C7H7+H]+H+;165.0912:[C9H13N2O]+;359.2653:[C21H34N4O]+H+ UHFFFAOYSA UYSWKXZQYLXNJN 60.30703535515024 93.0711_114.5;165.0912_114.5;359.2653_193.6 3 24 1274 1274_CNP0108785 0.561140376681766 0.2646620683480173 InChI=1S/C22H40O5/c1-5-19(4)22(25)27-17-20(23)16-26-21(24)15-13-11-9-7-6-8-10-12-14-18(2)3/h5,18,20,23H,6-17H2,1-4H3 896.0;808.0;708.0 2 89.0602:[C]([C])C(=O)O[C];227.1279:[C]([C])=C([C])C(=O)O[C][C][C]OC([C][C][C])=O;253.1395:[C]([C])=C([C])C(=O)O[C][C][C]OC([C][C][C][C][C])=O 384.28757438 CNP0127128 C22H40O5 89.0602:[C4H6O2+2H]+H+;227.1279:[C12H17O4+H]+H+;253.1395:[C14H21O4]+ UHFFFAOYSA LKQLGZHMJXGORW 45.510415881356096 89.0602_118.6;227.1279_143.6;253.1395_91.6 3 24 1274 1274_CNP0127128 0.703248615052298 0.152584745789718 InChI=1S/C25H37NO2/c1-22-10-15-6-7-18(22)21(27)25-12-16-4-3-9-26-20(16)17-5-2-8-23(17,25)13-19(25)24(28,11-15)14-22/h6-7,15-21,26-28H,2-5,8-14H2,1H3/p+1 1392.0;1349.0;1392.0;1256.0;1044.0 2 93.0711:[C]1=[C][C][C][C]([C])[C]1;95.0851:[C]1[C][C][C]([C])[C]1[C];121.1014:[C]1=[C][C]([C]C([C])([C])[C]1)[C];135.1183:[C]1=[C][C]2[C]C([C])([C][C][C]2)[C]1;165.0912:[C]1=[C][C]2[C][C]([C][C]([C]2)[O])[C]1[C][O] 384.28970587609 CNP0360981 C25H38NO2+ 93.0711:[C7H9]+;95.0851:[C7H10]+H+;121.1014:[C9H13]+;135.1183:[C10H12+2H]+H+;165.0912:[C10H13O2]+ UHFFFAOYSA OLZJRUWSUXWPRB 26.237969352335742 93.0711_114.5;95.0851_170.7;121.1014_158.2;135.1183_93.7;165.0912_114.5 5 24 1274 1274_CNP0360981 0.4995463160691673 1.0 InChI=1S/C24H44O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(26)30-22(19-25)20-29-21(2)24(27)28/h10-11,21-22,25H,3-9,12-20H2,1-2H3,(H,27,28) 908.0;896.0;708.0;796.0;908.0 2 211.2053:[C]([C])[C][C][C]=[C][C][C][C][C][C][C][C][C]=O;227.0885:[C]([C])[C][C][C]C(=O)O[C][C]O[C]([C])C(=O)[O];271.1544:[C]([C])[C][C][C][C][C]C(=O)O[C]([C])[C]O[C]([C])C(=O)[O];285.1699:[C](=[C])[C][C][C][C][C][C][C]C(=O)O[C][C]O[C]([C])C(=O)[O];311.2955:[C]([C])[C][C][C][C][C][C][C]=[C][C][C][C][C][C][C][C]C(=O)O[C][C] 428.313789128 CNP0003269 C24H44O6 211.2053:[C14H24O+2H]+H+;227.0885:[C11H17O5-2H]+;271.1544:[C14H23O5]+;285.1699:[C15H23O5+H]+H+;311.2955:[C20H36O2+2H]+H+ UHFFFAOYSA KOLAFJFESDNVMY 227.5714477078958 211.2053_329.1;227.0885_429.0;271.1544_999.0;285.1699_282.1;311.2955_387.8 5 12 1277 1277_CNP0003269 0.9662699701939855 0.9558241370109442 InChI=1S/C24H44O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(27)29-19-21(26)24-23(28)20(25)18-30-24/h9-10,20-21,23-26,28H,2-8,11-19H2,1H3 908.0;908.0;708.0;972.0;1191.0 2 211.2053:[C]([C])[C][C][C]=[C][C][C][C][C][C][C][C][C]=O;227.0885:[C]([C])[C][C]C(=O)O[C][C]([C]1[C]([C][C]O1)[O])[O];271.1544:[C]([C])[C][C][C][C][C]C(=O)O[C][C]([C]1[C]([C][C]O1)[O])[O];285.1699:[C]([C])[C][C][C][C][C][C]C(=O)O[C][C]([C]1[C]([C][C]O1)[O])[O];311.2955:[C]([C])[C][C][C][C][C][C][C]=[C][C][C][C][C][C][C][C][C]O[C][C][O] 428.313789128 CNP0131798 C24H44O6 211.2053:[C14H24O+2H]+H+;227.0885:[C11H17O5-2H]+;271.1544:[C14H23O5]+;285.1699:[C15H24O5]+H+;311.2955:[C20H37O2+H]+H+ UHFFFAOYSA NWGKJDSIEKMTRX 217.51828261373072 211.2053_329.1;227.0885_429.0;271.1544_999.0;285.1699_282.1;311.2955_387.8 5 12 1277 1277_CNP0131798 1.0 0.722515292553107 InChI=1S/C24H44O6/c1-6-7-8-9-10-11-12-13-14-15-16-25-17-18-19-20(28-23(2,3)27-19)21-22(26-18)30-24(4,5)29-21/h18-22H,6-17H2,1-5H3 1256.0;808.0;808.0;1068.0;1068.0 2 111.0432:[C]1([C])[C]OC([C])([C])O1;211.2053:[C]([C])[C][C][C][C][C][C][C][C][C][C]O[C][C];227.0885:[C]1([C])[C]2[C]([C]3[C](O1)OC([C])([C])O3)O[C]([C])O2;271.1544:[C]([C])[C][C][C]O[C][C]1[C][C]([C]2[C](O1)OC([C])([C])O2)[O];285.1699:[C]([C])[C][C][C][C]O[C][C]1[C][C]([C]2[C](O1)OC([C])([C])O2)[O] 428.313789128 CNP0191355 C24H44O6 111.0432:[C6H9O2-2H]+;211.2053:[C14H28O-H]+;227.0885:[C11H16O5-H]+;271.1544:[C14H23O5]+;285.1699:[C15H25O5]+ UHFFFAOYSA WHLBCNRCXJZXMF 164.4238511174044 111.0432_305.6;211.2053_329.1;227.0885_429.0;271.1544_999.0;285.1699_282.1 5 12 1277 1277_CNP0191355 0.5734226658745013 0.5712831497687924 InChI=1S/C27H41NO3/c1-14-11-21-24(28-13-14)16(3)27(31-21)10-8-19-20-6-5-17-12-18(29)7-9-26(17,4)23(20)25(30)22(19)15(27)2/h14,16-21,23-24,28-29H,5-13H2,1-4H3/p+1 1156.0;1404.0;1060.0;1244.0;1244.0 2 93.0703:[C]1[C][C][C][C][C]1[C];121.0654:[C]1[C][C]C(=C([C])[C]1)[C]=O;211.2053:[C]([C])C1([C][C])[C]([C])[C]2[C]([C][C]([C])[C][N+]2)O1;271.1544:[C]1[C][C]2[C][C]C(C2=C([C])C13[C]([C])[C]4[C]([C][C][C][N+]4)O3)=O;285.1699:[C]1[C][C]2[C]([C])[C]C(C2=C([C])C13[C]([C])[C]4[C]([C][C][C][N+]4)O3)=O 428.3159206240899 CNP0057056 C27H42NO3+ 93.0703:[C7H10-H]+;121.0654:[C8H8O]+H+;211.2053:[C13H23NO+H]+H+;271.1544:[C17H23NO2-2H]+;285.1699:[C18H25NO2-2H]+ UHFFFAOYSA YQGYDJYDIWCHOB 130.00773344401074 93.0703_446.6;121.0654_517.1;211.2053_329.1;271.1544_999.0;285.1699_282.1 5 12 1277 1277_CNP0057056 0.5290595491670639 0.5410208076779185 InChI=1S/C20H40N6O4/c1-12(2)9-16(24-14(5)28)19(30)26-17(10-13(3)4)18(29)25-15(11-27)7-6-8-23-20(21)22/h12-13,15-17,27H,6-11H2,1-5H3,(H,24,28)(H,25,29)(H,26,30)(H4,21,22,23) 696.0;696.0 2 271.1544:[C]([C])([C])[C][C](C(=N[C][C][O])[O])N=C([C]N=C([C])[O])[O];285.1699:[C]([C])([C])[C][C](C(=N[C]([C])[C][O])[O])N=C([C]N=C([C])[O])[O] 428.31110376 CNP0216716 C20H40N6O4 271.1544:[C12H21N3O4]+;285.1699:[C13H23N3O4]+ UHFFFAOYSA VGABNAQMXSGCOP 123.12088844335898 271.1544_999.0;285.1699_282.1 2 12 1277 1277_CNP0216716 0.39253483655338656 0.5410208076779185 InChI=1S/C20H40N6O4/c1-6-13(4)17(26-18(29)16(10-12(2)3)24-14(5)28)19(30)25-15(11-27)8-7-9-23-20(21)22/h12-13,15-17,27H,6-11H2,1-5H3,(H,24,28)(H,25,30)(H,26,29)(H4,21,22,23) 696.0;696.0 2 271.1544:[C]([C][C][N]C(=[N])[N])[C]([C][O])N=C([C]([C][C])N=[C][O])[O];285.1699:[C]([C][C][N]C(=[N])[N])[C]([C][O])N=C([C]([C]([C])[C])N=[C][O])[O] 428.31110376 CNP0337034 C20H40N6O4 271.1544:[C11H21N5O3]+;285.1699:[C12H23N5O3]+ UHFFFAOYSA LEGKKUYXQLEZRW 123.12088844335898 271.1544_999.0;285.1699_282.1 2 12 1277 1277_CNP0337034 0.39253483655338656 0.5216809447975076 InChI=1S/C25H40N4O2/c1-18(2)23-14-21(15-24(30)26-11-12-29(4)5)19(3)13-22(23)17-28-25(31)27-16-20-9-7-6-8-10-20/h6-10,13,18,21-23H,11-12,14-17H2,1-5H3,(H,26,30)(H2,27,28,31) 405.0;1118.0;1409.0;1409.0 2 93.0703:[c]1[c][c][c]c([c]1)[C];211.2053:[C]([C])([C])[C]1[C][C]([C][C][O])C([C])=[C][C]1[C][N];271.1544:[c]1[c][c][c]c([c]1)[C]N=C([N][C][C][C]=C([C])[C][C][C][O])[O];285.1699:[c]1[c][c][c]c([c]1)[C]N=C([N][C][C][C]=C([C])[C]([C])[C][C][O])[O] 428.31512652 CNP0120711 C25H40N4O2 93.0703:[C7H7+H]+H+;211.2053:[C13H22NO+2H]+H+;271.1544:[C16H20N2O2-H]+;285.1699:[C17H22N2O2-H]+ UHFFFAOYSA GMGVYGVZBBVUAN 118.71968784919169 93.0703_446.6;211.2053_329.1;271.1544_999.0;285.1699_282.1 4 12 1277 1277_CNP0120711 0.4020845009649307 0.4156467433779466 InChI=1S/C24H44O6/c1-18(2)10-7-14-23(5,29-27)15-8-11-19(3)12-9-16-24(6)17-13-21(28-30-24)20(4)22(25)26/h10,19-21,27H,7-9,11-17H2,1-6H3,(H,25,26) 954.0;594.0;708.0 2 111.0432:[C][C][C]([C]([C])[C]=O)[O];211.2053:[C]([C][C]C([C])([C][C][C][C]([C])[C])[O])=C([C])[C];311.2955:[C]([C][C]C([C])([C][C][C][C]([C])[C][C][C][C]([C])[C][C])O[O])=C([C])[C] 428.313789128 CNP0042976 C24H44O6 111.0432:[C6H8O2-H]+;211.2053:[C14H25O+H]+H+;311.2955:[C20H38O2]+H+ UHFFFAOYSA SICMNVSTAIATCD 94.58933112559156 111.0432_305.6;211.2053_329.1;311.2955_387.8 3 12 1277 1277_CNP0042976 0.5109664510572101 0.3834736893312611 InChI=1S/C24H44O6/c1-20-21(25)19-22(26)24(30-20)29-18-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-23(27)28/h15,17,20-22,24-26H,2-14,16,18-19H2,1H3,(H,27,28) 896.0;908.0;808.0;1256.0 2 93.0703:[C]([C])[C][C][C][C]=[C];121.0654:[C]([C])[C][C][C][C]=[C][C]=O;211.2053:[C]([C][C][C][C][C][C][C][C][C][O])[C][C][C][C];311.2955:[C]([C][C][C][C][C][C][C][C][C]O[C][C]([C])[O])[C][C][C][C][C][C]=[C] 428.3137891279999 CNP0083115 C24H44O6 93.0703:[C7H11-2H]+;121.0654:[C8H11O-2H]+;211.2053:[C14H28O-H]+;311.2955:[C20H36O2+2H]+H+ UHFFFAOYSA VXOVWFJOWNESCS 87.26766263900298 93.0703_446.6;121.0654_517.1;211.2053_329.1;311.2955_387.8 4 12 1277 1277_CNP0083115 0.567240744207966 0.3834736893312611 InChI=1S/C24H44O6/c1-19(29-24-22(26)18-21(25)20(2)30-24)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-23(27)28/h15,17,19-22,24-26H,3-14,16,18H2,1-2H3,(H,27,28) 896.0;908.0;808.0;1256.0 2 93.0703:[C]([C])[C][C][C][C]=[C];121.0654:[C]([C])[C][C][C][C]=[C][C]=O;211.2053:[C]([C][C][C][C][C])[C][C][C][C][C][C][C]([C])[O];311.2955:[C]([C][C][C][C][C][C][C]=[C])[C][C][C][C][C][C][C]([C])O[C][C]([C])[O] 428.3137891279999 CNP0083147 C24H44O6 93.0703:[C7H11-2H]+;121.0654:[C8H11O-2H]+;211.2053:[C14H28O-H]+;311.2955:[C20H36O2+2H]+H+ UHFFFAOYSA AUKDJCIZWSIDEC 87.26766263900298 93.0703_446.6;121.0654_517.1;211.2053_329.1;311.2955_387.8 4 12 1277 1277_CNP0083147 0.567240744207966 0.2015779564937496 InChI=1S/C27H41NO3/c1-15-4-7-25-27(3,31)21-6-5-17-18(20(21)14-28(25)13-15)11-22-19(17)12-24(30)23-10-16(29)8-9-26(22,23)2/h15,17-23,25,31H,4-14H2,1-3H3/p+1 1449.0;1392.0;1492.0;696.0 2 93.0703:[C]1[C][C][C][C]([C])[C]1;111.0432:C([C])([C][C]C([C])=O)=O;121.0654:[C]1([C])[C][C][C][C]1[C][C]=O;211.2053:[C]([C])[C]1[C][C][N+]2[C][C]([C])[C][C][C]2C1([C])[O] 428.3159206240899 CNP0295679 C27H42NO3+ 93.0703:[C7H10-H]+;111.0432:[C6H7O2]+;121.0654:[C8H10O-H]+;211.2053:[C13H24NO]+H+ UHFFFAOYSA HIDAYMRWVVNXAO 45.873387385281845 93.0703_446.6;111.0432_305.6;121.0654_517.1;211.2053_329.1 4 12 1277 1277_CNP0295679 0.27541333860093875 0.1871757299094494 InChI=1S/C27H41NO3/c1-14-9-24-25(28-13-14)16(3)27(31-24)8-6-18-19(15(27)2)11-21-20(18)12-23(30)22-10-17(29)5-7-26(21,22)4/h14,16-18,20-22,24-25,28-29H,5-13H2,1-4H3/p+1 1156.0;1492.0;1156.0;1060.0 2 93.0703:[C]1[C][C][C][C][C]1[C];111.0432:[C]([C][C]C([C][C])=O)[O];121.0654:[C]1[C][C][C][C]([C]=O)[C]1[C];211.2053:[C]([C])C1([C][C])[C]([C])[C]2[C]([C][C]([C])[C][N+]2)O1 428.3159206240899 CNP0069350 C27H42NO3+ 93.0703:[C7H10-H]+;111.0432:[C6H8O2-H]+;121.0654:[C8H10O-H]+;211.2053:[C13H23NO+H]+H+ UHFFFAOYSA KYELXPJVGNZIGC 42.595851831275496 93.0703_446.6;111.0432_305.6;121.0654_517.1;211.2053_329.1 4 12 1277 1277_CNP0069350 0.33770383074173604 0.1013051876598983 InChI=1S/C27H41NO3/c1-26-13-10-20(29)18-19(26)6-7-21-22-8-9-24(27(22,2)14-11-23(21)26)31-25(30)12-17-28-15-4-3-5-16-28/h18,21-24H,3-17H2,1-2H3/p+1 1256.0;1201.0;796.0 2 93.0703:[C]1[C][C]C([C])([C])[C]1;111.0432:[C]([C])[C]OC([C][C])=O;121.0654:[C]1[C]C([C]=C([C])[C]1[C])=O 428.31592062409 CNP0169863 C27H42NO3+ 93.0703:[C7H11-2H]+;111.0432:[C6H9O2-2H]+;121.0654:[C8H10O-H]+ UHFFFAOYSA LDRSZLORBJFCJZ 23.05416821608313 93.0703_446.6;111.0432_305.6;121.0654_517.1 3 12 1277 1277_CNP0169863 0.40462293959759665 0.0957308588805644 InChI=1S/C27H41NO3/c1-20-9-12-24-26(2,14-8-15-27(24,3)25(29)30-4)22(20)11-10-21-13-18-31-23(21)19-28-16-6-5-7-17-28/h13,18,22,24H,1,5-12,14-17,19H2,2-4H3/p+1 1244.0;1244.0;1001.0 2 93.0703:[C]([C])[C]C(=[C])[C][C];111.0432:[C][C][C][C]C(=O)O[C];121.0654:[C]([C]c1[c][c]oc1[C])[C] 428.31592062409 CNP0064600 C27H42NO3+ 93.0703:[C7H11-2H]+;111.0432:[C6H9O2-2H]+;121.0654:[C8H9O]+ UHFFFAOYSA FSLAVQGJZYEXIY 21.785610145770324 93.0703_446.6;111.0432_305.6;121.0654_517.1 3 12 1277 1277_CNP0064600 0.2017600845082284 0.0900781928372488 InChI=1S/C27H41NO3/c1-26-13-10-20(31-25(30)12-17-28-15-4-3-5-16-28)18-19(26)6-7-21-22-8-9-24(29)27(22,2)14-11-23(21)26/h6,20-23H,3-5,7-18H2,1-2H3/p+1 1420.0;1201.0;1256.0 2 93.0703:[C]1[C][C][C][C][C]1[C];111.0432:[C][C]C(=O)O[C]([C])[C];121.0654:[C]1[C][C]([C]C(=[C])[C]1[C])[O] 428.31592062409 CNP0050661 C27H42NO3+ 93.0703:[C7H10-H]+;111.0432:[C6H9O2-2H]+;121.0654:[C8H11O-2H]+ UHFFFAOYSA ZYGWUUXTYQHKMO 20.49922475088373 93.0703_446.6;111.0432_305.6;121.0654_517.1 3 12 1277 1277_CNP0050661 0.4534947184913819 1.0 InChI=1S/C45H68O5/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-45(48)50-43(41-46)42-49-44(47)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,22,24-25,27-28,30-31,33,43,46H,3-4,9-10,15-16,21,23,26,29,32,34-42H2,1-2H3 612.0;896.0;696.0;896.0;696.0;908.0;896.0;448.0;696.0;808.0;808.0;796.0;696.0 2 83.0861:[C]([C])[C]=[C][C][C];85.1007:[C]([C])=[C][C][C][C];87.0439:[C]([C])C(=O)O[C];89.0594:[C]([C])C(=O)O[C];127.0768:[C](=[C])[C][C][C]C(=O)O[C];127.1122:[C](=[C])[C][C][C][C][C][C]=O;133.0855:[C]([C])[C]C(=O)O[C][C][O];151.1468:[C]([C])[C]=[C][C][C]=[C][C][C]=[C][C];161.1329:[C]([C])=[C][C][C]=[C][C][C]=[C][C][C]=[C];185.0785:[C](=[C])[C][C][C]C(=O)O[C][C]([C][O])[O];225.109:[C](=[C])[C][C]=[C][C][C][C]C(=O)O[C][C]([C][O])[O];227.0883:[C]([C])=[C][C][C][C]C(=O)O[C][C]([C][O])O[C]=O;413.2666:[C]([C])[C]=[C][C][C]=[C][C][C]=[C][C][C]=[C][C][C]=[C][C][C][C]C(=O)O[C][C]OC([C][C][C])=O 688.506675276 CNP0150747 C45H68O5 83.0861:[C6H10]+H+;85.1007:[C6H10+2H]+H+;87.0439:[C4H6O2]+H+;89.0594:[C4H6O2+2H]+H+;127.0768:[C7H10O2]+H+;127.1122:[C8H12O+2H]+H+;133.0855:[C6H10O3+2H]+H+;151.1468:[C11H17+H]+H+;161.1329:[C12H16]+H+;185.0785:[C9H14O4-H]+;225.109:[C12H18O4-H]+;227.0883:[C11H16O5-H]+;413.2666:[C26H37O4]+ UHFFFAOYSA OUICMEDLCFNSEM 143.15149601261317 83.0861_453.4;85.1007_415.0;87.0439_445.7;89.0594_845.3;127.0768_368.9;127.1122_353.5;133.0855_999.0;151.1468_407.3;161.1329_330.4;185.0785_307.4;225.109_445.7;227.0883_537.9;413.2666_768.5 13 19 1798 1798_CNP0150747 1.0 0.9997396300729756 InChI=1S/C45H68O5/c1-3-5-7-9-11-13-15-17-19-21-22-24-25-27-29-31-33-35-37-39-44(47)49-42-43(41-46)50-45(48)40-38-36-34-32-30-28-26-23-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,22,24,26-29,32,34,43,46H,3-4,9-10,15-16,21,23,25,30-31,33,35-42H2,1-2H3 612.0;896.0;696.0;896.0;708.0;908.0;896.0;448.0;696.0;808.0;808.0;796.0;696.0 2 83.0861:[C]([C])[C]=[C][C][C];85.1007:[C]([C])=[C][C][C][C];87.0439:[C]([C])C(=O)O[C];89.0594:[C]([C])C(=O)O[C];127.0768:[C]([C])=[C][C][C][C]C(=O)[O];127.1122:[C](=[C])[C][C][C][C][C][C]=O;133.0855:[C]([C])[C]C(=O)O[C][C][O];151.1468:[C]([C])[C]=[C][C][C]=[C][C][C]=[C][C];161.1329:[C]([C])=[C][C][C]=[C][C][C]=[C][C][C]=[C];185.0785:[C](=[C])[C][C][C]C(=O)O[C]([C][O])[C][O];225.109:[C](=[C])[C][C]=[C][C][C][C]C(=O)O[C]([C][O])[C][O];227.0883:[C]([C])=[C][C][C][C]C(=O)O[C]([C][O])[C]O[C]=O;413.2666:[C]([C])[C]=[C][C][C]=[C][C][C]=[C][C][C]=[C][C][C]=[C][C][C][C]C(=O)O[C][C]OC([C][C][C])=O 688.506675276 CNP0057155 C45H68O5 83.0861:[C6H10]+H+;85.1007:[C6H10+2H]+H+;87.0439:[C4H6O2]+H+;89.0594:[C4H6O2+2H]+H+;127.0768:[C7H10O2]+H+;127.1122:[C8H12O+2H]+H+;133.0855:[C6H10O3+2H]+H+;151.1468:[C11H17+H]+H+;161.1329:[C12H16]+H+;185.0785:[C9H14O4-H]+;225.109:[C12H18O4-H]+;227.0883:[C11H16O5-H]+;413.2666:[C26H37O4]+ UHFFFAOYSA CIGBUIJNIAKRIV 143.11422366804294 83.0861_453.4;85.1007_415.0;87.0439_445.7;89.0594_845.3;127.0768_368.9;127.1122_353.5;133.0855_999.0;151.1468_407.3;161.1329_330.4;185.0785_307.4;225.109_445.7;227.0883_537.9;413.2666_768.5 13 19 1798 1798_CNP0057155 0.9998836031478304 0.9822498195265682 InChI=1S/C45H68O5/c1-3-5-7-9-11-13-15-17-19-21-22-24-25-27-29-31-33-35-37-39-44(47)49-42-43(41-46)50-45(48)40-38-36-34-32-30-28-26-23-20-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-20,22,24,26-29,32-35,43,46H,3-5,7,9-10,15-16,21,23,25,30-31,36-42H2,1-2H3 612.0;612.0;696.0;696.0;896.0;696.0;896.0;348.0;696.0;808.0;808.0;796.0 2 83.0861:[C]([C])[C]=[C][C][C];85.1007:[C]([C])[C][C][C][C];87.0439:[C]([C])C(=O)O[C];89.0594:[C]([C])C(=O)O[C];127.0768:[C]([C])=[C][C][C]C(=O)O[C];133.0855:[C]([C])[C]C(=O)O[C][C][O];151.1468:[C]([C])[C][C][C][C]=[C][C][C]=[C][C];161.1329:[C]([C])=[C][C][C]=[C][C][C]=[C][C][C]=[C];185.0785:[C]([C])=[C][C][C]C(=O)O[C][C]([C][O])[O];225.109:[C]([C])=[C][C][C]=[C][C][C]C(=O)O[C][C]([C][O])[O];227.0883:[C]([C])=[C][C][C][C]C(=O)O[C]([C][O])[C]O[C]=O;413.2666:[C]([C])[C][C][C][C]=[C][C][C]=[C][C][C]=[C][C][C]=[C][C][C]=[C][C][C]C(=O)O[C][C]OC([C])=O 688.506675276 CNP0055374 C45H68O5 83.0861:[C6H10]+H+;85.1007:[C6H12]+H+;87.0439:[C4H6O2]+H+;89.0594:[C4H6O2+2H]+H+;127.0768:[C7H10O2]+H+;133.0855:[C6H10O3+2H]+H+;151.1468:[C11H19]+;161.1329:[C12H16]+H+;185.0785:[C9H14O4-H]+;225.109:[C12H18O4-H]+;227.0883:[C11H16O5-H]+;413.2666:[C26H37O4]+ UHFFFAOYSA SVPAZKZROFIXSO 140.61053112334753 83.0861_453.4;85.1007_415.0;87.0439_445.7;89.0594_845.3;127.0768_368.9;133.0855_999.0;151.1468_407.3;161.1329_330.4;185.0785_307.4;225.109_445.7;227.0883_537.9;413.2666_768.5 12 19 1798 1798_CNP0055374 0.9492908794611838 0.9818968547623348 InChI=1S/C45H68O5/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-45(48)50-43(41-46)42-49-44(47)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-20,22,24-25,27-28,30-31,33-34,36,43,46H,3-5,7,9-10,15-16,21,23,26,29,32,35,37-42H2,1-2H3 612.0;612.0;696.0;696.0;896.0;696.0;908.0;348.0;696.0;808.0;808.0;796.0 2 83.0861:[C]([C])[C]=[C][C][C];85.1007:[C]([C])[C][C][C][C];87.0439:[C]([C])C(=O)O[C];89.0594:[C]([C])C(=O)O[C];127.0768:[C](=[C])[C][C][C]C(=O)O[C];133.0855:[C]([C])C(=O)O[C][C][C][O];151.1468:[C]([C])[C][C][C][C]=[C][C][C]=[C][C];161.1329:[C]([C])=[C][C][C]=[C][C][C]=[C][C][C]=[C];185.0785:[C](=[C])[C][C][C]C(=O)O[C][C]([C][O])[O];225.109:[C](=[C])[C][C]=[C][C][C][C]C(=O)O[C][C]([C][O])[O];227.0883:[C]([C])=[C][C][C][C]C(=O)O[C][C]([C][O])O[C]=O;413.2666:[C]([C])[C][C][C][C]=[C][C][C]=[C][C][C]=[C][C][C]=[C][C][C]=[C][C][C]C(=O)O[C][C]OC([C])=O 688.506675276 CNP0023682 C45H68O5 83.0861:[C6H10]+H+;85.1007:[C6H12]+H+;87.0439:[C4H6O2]+H+;89.0594:[C4H6O2+2H]+H+;127.0768:[C7H10O2]+H+;133.0855:[C6H10O3+2H]+H+;151.1468:[C11H19]+;161.1329:[C12H16]+H+;185.0785:[C9H14O4-H]+;225.109:[C12H18O4-H]+;227.0883:[C11H16O5-H]+;413.2666:[C26H37O4]+ UHFFFAOYSA STFDXSFZJYFVLD 140.5600036893078 83.0861_453.4;85.1007_415.0;87.0439_445.7;89.0594_845.3;127.0768_368.9;133.0855_999.0;151.1468_407.3;161.1329_330.4;185.0785_307.4;225.109_445.7;227.0883_537.9;413.2666_768.5 12 19 1798 1798_CNP0023682 0.9491330886289129 0.9728981006047682 InChI=1S/C45H68O5/c1-3-5-7-9-11-13-15-17-19-21-22-24-25-27-29-31-33-35-37-39-44(47)49-42-43(41-46)50-45(48)40-38-36-34-32-30-28-26-23-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,22,24,26-29,33,35,43,46H,3-4,9-10,15-16,21,23,25,30-32,34,36-42H2,1-2H3 612.0;696.0;696.0;896.0;696.0;1072.0;896.0;448.0;696.0;808.0;808.0;796.0;796.0 2 83.0861:[C]([C])[C]=[C][C][C];85.1007:[C]([C])[C][C][C][C];87.0439:[C]([C])C(=O)O[C];89.0594:[C]([C])C(=O)O[C];127.0768:[C]([C])=[C][C][C]C(=O)O[C];127.1122:[C]([C])[C][C][C][C][C][C]=O;133.0855:[C]([C])[C]C(=O)O[C][C][O];151.1468:[C]([C])[C]=[C][C][C]=[C][C][C]=[C][C];161.1329:[C]([C])=[C][C][C]=[C][C][C]=[C][C][C]=[C];185.0785:[C]([C])=[C][C][C]C(=O)O[C][C]([C][O])[O];225.109:[C]([C])=[C][C][C]=[C][C][C]C(=O)O[C][C]([C][O])[O];227.0883:[C]([C])=[C][C][C]C(=O)O[C][C]([C][O])OC([C])=O;413.2666:[C]([C])[C]=[C][C][C]=[C][C][C]=[C][C][C]=[C][C][C]=[C][C][C]=[C][C][C]C(=O)O[C][C]OC([C])=O 688.506675276 CNP0060103 C45H68O5 83.0861:[C6H10]+H+;85.1007:[C6H12]+H+;87.0439:[C4H6O2]+H+;89.0594:[C4H6O2+2H]+H+;127.0768:[C7H10O2]+H+;127.1122:[C8H13O+H]+H+;133.0855:[C6H10O3+2H]+H+;151.1468:[C11H17+H]+H+;161.1329:[C12H16]+H+;185.0785:[C9H14O4-H]+;225.109:[C12H18O4-H]+;227.0883:[C11H16O5-H]+;413.2666:[C26H35O4+H]+H+ UHFFFAOYSA RFINBXDIXFPFTO 139.2718185694024 83.0861_453.4;85.1007_415.0;87.0439_445.7;89.0594_845.3;127.0768_368.9;127.1122_353.5;133.0855_999.0;151.1468_407.3;161.1329_330.4;185.0785_307.4;225.109_445.7;227.0883_537.9;413.2666_768.5 13 19 1798 1798_CNP0060103 0.9838982133027235 0.9705555485920396 InChI=1S/C45H68O5/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-45(48)50-43(41-46)42-49-44(47)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,22,24-25,27-28,30,34,36,43,46H,3-4,9-10,15-16,21,23,26,29,31-33,35,37-42H2,1-2H3 612.0;696.0;696.0;896.0;796.0;1072.0;908.0;448.0;696.0;808.0;808.0;796.0;796.0 2 83.0861:[C]([C])[C]=[C][C][C];85.1007:[C]([C])[C][C][C][C];87.0439:[C]([C])C(=O)O[C];89.0594:[C]([C])C(=O)O[C];127.0768:[C]([C])[C][C][C]C(=O)O[C];127.1122:[C]([C])[C][C][C][C][C][C]=O;133.0855:[C]([C])C(=O)O[C][C][C][O];151.1468:[C]([C])[C]=[C][C][C]=[C][C][C]=[C][C];161.1329:[C]([C])=[C][C][C]=[C][C][C]=[C][C][C]=[C];185.0785:[C]([C])=[C][C][C]C(=O)O[C]([C][O])[C][O];225.109:[C]([C])=[C][C][C]=[C][C][C]C(=O)O[C]([C][O])[C][O];227.0883:[C]([C])=[C][C][C]C(=O)O[C]([C][O])[C]OC([C])=O;413.2666:[C]([C])[C]=[C][C][C]=[C][C][C]=[C][C][C]=[C][C][C]=[C][C][C]=[C][C][C]C(=O)O[C][C]OC([C])=O 688.506675276 CNP0052926 C45H68O5 83.0861:[C6H10]+H+;85.1007:[C6H12]+H+;87.0439:[C4H6O2]+H+;89.0594:[C4H6O2+2H]+H+;127.0768:[C7H12O2-H]+;127.1122:[C8H13O+H]+H+;133.0855:[C6H10O3+2H]+H+;151.1468:[C11H17+H]+H+;161.1329:[C12H16]+H+;185.0785:[C9H14O4-H]+;225.109:[C12H18O4-H]+;227.0883:[C11H16O5-H]+;413.2666:[C26H35O4+H]+H+ UHFFFAOYSA YCNDIMXDDFVUAL 138.93647874429294 83.0861_453.4;85.1007_415.0;87.0439_445.7;89.0594_845.3;127.0768_368.9;127.1122_353.5;133.0855_999.0;151.1468_407.3;161.1329_330.4;185.0785_307.4;225.109_445.7;227.0883_537.9;413.2666_768.5 13 19 1798 1798_CNP0052926 0.9828509891342456 0.955384092665546 InChI=1S/C45H68O5/c1-3-5-7-9-11-13-15-17-19-21-22-24-25-27-29-31-33-35-37-39-44(47)49-42-43(41-46)50-45(48)40-38-36-34-32-30-28-26-23-20-18-16-14-12-10-8-6-4-2/h5,7,11-14,17-20,22,24,26-29,32-35,43,46H,3-4,6,8-10,15-16,21,23,25,30-31,36-42H2,1-2H3 612.0;612.0;796.0;696.0;896.0;696.0;896.0;348.0;696.0;808.0;808.0;796.0 2 83.0861:[C]([C])[C]=[C][C][C];85.1007:[C]([C])[C][C][C][C];87.0439:[C]([C])C(=O)O[C];89.0594:[C]([C])C(=O)O[C];127.0768:[C]([C])=[C][C][C]C(=O)O[C];133.0855:[C]([C])[C]C(=O)O[C][C][O];151.1468:[C]([C])[C][C][C][C]=[C][C][C]=[C][C];161.1329:[C]([C])=[C][C][C]=[C][C][C]=[C][C][C]=[C];185.0785:[C]([C])=[C][C][C]C(=O)O[C][C]([C][O])[O];225.109:[C]([C])=[C][C][C]=[C][C][C]C(=O)O[C][C]([C][O])[O];227.0883:[C]([C])=[C][C][C][C]C(=O)O[C]([C][O])[C]O[C]=O;413.2666:[C]([C])[C]=[C][C][C]=[C][C][C]=[C][C][C]=[C][C][C]=[C][C][C]=[C][C][C]C(=O)O[C][C]OC([C])=O 688.506675276 CNP0313911 C45H68O5 83.0861:[C6H10]+H+;85.1007:[C6H12]+H+;87.0439:[C4H6O2]+H+;89.0594:[C4H6O2+2H]+H+;127.0768:[C7H10O2]+H+;133.0855:[C6H10O3+2H]+H+;151.1468:[C11H19]+;161.1329:[C12H16]+H+;185.0785:[C9H14O4-H]+;225.109:[C12H18O4-H]+;227.0883:[C11H16O5-H]+;413.2666:[C26H35O4+H]+H+ UHFFFAOYSA SEZDBSFMICHKGG 136.76466213172597 83.0861_453.4;85.1007_415.0;87.0439_445.7;89.0594_845.3;127.0768_368.9;133.0855_999.0;151.1468_407.3;161.1329_330.4;185.0785_307.4;225.109_445.7;227.0883_537.9;413.2666_768.5 12 19 1798 1798_CNP0313911 0.9372807134884685 0.9550311279013128 InChI=1S/C45H68O5/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-45(48)50-43(41-46)42-49-44(47)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h5,7,11-14,17-20,22,24-25,27-28,30-31,33-34,36,43,46H,3-4,6,8-10,15-16,21,23,26,29,32,35,37-42H2,1-2H3 612.0;612.0;696.0;796.0;896.0;696.0;908.0;348.0;696.0;808.0;808.0;796.0 2 83.0861:[C]([C])[C]=[C][C][C];85.1007:[C]([C])[C][C][C][C];87.0439:[C]([C])C(=O)O[C];89.0594:[C]([C])C(=O)O[C];127.0768:[C](=[C])[C][C][C]C(=O)O[C];133.0855:[C]([C])C(=O)O[C][C][C][O];151.1468:[C]([C])[C][C][C][C]=[C][C][C]=[C][C];161.1329:[C]([C])=[C][C][C]=[C][C][C]=[C][C][C]=[C];185.0785:[C](=[C])[C][C][C]C(=O)O[C][C]([C][O])[O];225.109:[C](=[C])[C][C]=[C][C][C][C]C(=O)O[C][C]([C][O])[O];227.0883:[C]([C])=[C][C][C][C]C(=O)O[C][C]([C][O])O[C]=O;413.2666:[C]([C])[C]=[C][C][C]=[C][C][C]=[C][C][C]=[C][C][C]=[C][C][C]=[C][C][C]C(=O)O[C][C]OC([C])=O 688.506675276 CNP0052487 C45H68O5 83.0861:[C6H10]+H+;85.1007:[C6H12]+H+;87.0439:[C4H6O2]+H+;89.0594:[C4H6O2+2H]+H+;127.0768:[C7H10O2]+H+;133.0855:[C6H10O3+2H]+H+;151.1468:[C11H19]+;161.1329:[C12H16]+H+;185.0785:[C9H14O4-H]+;225.109:[C12H18O4-H]+;227.0883:[C11H16O5-H]+;413.2666:[C26H35O4+H]+H+ UHFFFAOYSA NKWCJWBTGOMXKM 136.71413469768623 83.0861_453.4;85.1007_415.0;87.0439_445.7;89.0594_845.3;127.0768_368.9;133.0855_999.0;151.1468_407.3;161.1329_330.4;185.0785_307.4;225.109_445.7;227.0883_537.9;413.2666_768.5 12 19 1798 1798_CNP0052487 0.9371229226561977 0.8577524278177131 InChI=1S/C37H73N2O7P/c1-6-8-10-12-14-16-17-18-19-21-23-25-27-29-36(41)35(33-46-47(43,44)45-31-30-39(3,4)5)38-37(42)32-34(40)28-26-24-22-20-15-13-11-9-7-2/h13,15,27,29,34-36,40-41H,6-12,14,16-26,28,30-33H2,1-5H3,(H-,38,42,43,44) 348.0;348.0;796.0;961.0;1061.0;1161.0;696.0;796.0;348.0;653.0;1061.0;640.0 2 83.0861:[C]([C])[C][C][C]=[C];85.1007:[C]([C])[C][C][C][C];87.0439:[C]([C])([C][C][O])[O];89.0594:[C]([C])([C][C][O])[O];127.0768:[C]([C])[C][C][C]([C][C][O])[O];127.1122:[C](=[C])[C][C][C][C][C][C][O];151.1468:[C]([C])[C][C][C][C][C][C][C][C]=[C];183.1763:[C]([C])[C][C][C]=[C][C][C][C][C][C][C][O];209.0816:[C]([C][N+]([C])([C])[C])OP([O-])(=O)O[C][C];225.109:[C]([C][N+]([C])([C])[C])OP([O-])(=O)O[C][C][N];283.2622:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C]=[C][C]([C][C][O])[O];311.2952:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C]=[C][C]([C]N=C([C])[O])[O] 688.5155393059999 CNP0179151 C37H73N2O7P 83.0861:[C6H11]+;85.1007:[C6H13]+;87.0439:[C4H7O2]+;89.0594:[C4H7O2+H]+H+;127.0768:[C7H13O2-2H]+;127.1122:[C8H14O]+H+;151.1468:[C11H20-H]+;183.1763:[C12H23O]+;209.0816:[C7H16NO4P]+;225.109:[C7H16N2O4P+H]+H+;283.2622:[C18H34O2]+H+;311.2952:[C19H35NO2+H]+H+ UHFFFAOYSA ZNHNJXWKKQKMBU 122.7885432505566 83.0861_453.4;85.1007_415.0;87.0439_445.7;89.0594_845.3;127.0768_368.9;127.1122_353.5;151.1468_407.3;183.1763_353.5;209.0816_330.4;225.109_445.7;283.2622_999.0;311.2952_353.5 12 19 1798 1798_CNP0179151 0.7750737880194059 1.0 InChI=1S/C24H40O6/c1-2-3-12-18(25)15-19(26)13-10-8-6-4-5-7-9-11-14-21(28)24-22(29)16-20(27)17-23(24)30/h16-19,25-27,29-30H,2-15H2,1H3 696.0;696.0;808.0;696.0;696.0;448.0;348.0;348.0;1191.0 2 45.033:[C]([C])[O];71.0865:[C]([C])[C][C][C];81.0707:[C]([C])[C][C][C][C];85.1003:[C]([C])[C][C][C][C];89.06:[C]([C])([C][C][O])[O];197.079:[C]([C])[C]C(c1c([c]c([c]c1[O])[O])[O])=O;299.2575:[C]([C])[C][C][C]([C][C]([C][C][C][C][C][C][C][C][C][C][C]=O)[O])[O];300.2628:[C]([C])[C][C][C]([C][C]([C][C][C][C][C][C][C][C][C][C][C]=O)[O])[O];309.2026:[C]([C][C][C][C][C][C][O])[C][C][C][C][C]c1c([c]c([c]c1[O])[O])[O] 424.282489 CNP0277091 C24H40O6 45.033:[C2H4O]+H+;71.0865:[C5H10]+H+;81.0707:[C6H10-H]+;85.1003:[C6H12]+H+;89.06:[C4H8O2]+H+;197.079:[C10H11O4+H]+H+;299.2575:[C18H35O3]+;300.2628:[C18H35O3]+H+;309.2026:[C18H27O4+H]+H+ UHFFFAOYSA FBFXIJVFPQRQJE 326.610964605929 45.033_358.0;71.0865_466.2;81.0707_341.3;85.1003_524.5;89.06_466.2;197.079_466.2;299.2575_999.0;300.2628_333.0;309.2026_557.8 9 20 1289 1289_CNP0277091 0.665132931130675 0.9424394437324776 InChI=1S/C24H40O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-22(29-19(2)25)24(28)21(27)17-18-23(24)30-20(3)26/h17-18,22-23,28H,4-16H2,1-3H3 460.0;348.0;348.0;896.0;708.0;708.0;696.0;796.0;708.0 2 45.033:[C]([C])=O;71.0865:[C]([C])[C][C][C];85.1003:[C]([C])[C][C][C][C];89.06:C([C])(=O)O[C][C];197.079:[C]([C])[C]C1(C([C]=[C][C]1OC([C])=O)=O)[O];227.0876:[C]([C])[C][C](C1(C([C]=[C][C]1OC([C])=O)=O)[O])[O];299.2575:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C]([C][O])OC([C])=O;300.2628:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C]([C][O])OC([C])=O;309.2026:[C]([C])[C][C][C][C][C][C][C][C][C]C1(C([C]=[C][C]1OC([C])=O)=O)[O] 424.282489 CNP0259741 C24H40O6 45.033:[C2H3O+H]+H+;71.0865:[C5H11]+;85.1003:[C6H13]+;89.06:[C4H6O2+2H]+H+;197.079:[C10H12O4]+H+;227.0876:[C11H14O5]+H+;299.2575:[C18H34O3]+H+;300.2628:[C18H34O3+H]+H+;309.2026:[C18H28O4]+H+ UHFFFAOYSA ZKCYUNQFSFGHND 307.8110558001397 45.033_358.0;71.0865_466.2;85.1003_524.5;89.06_466.2;197.079_466.2;227.0876_391.3;299.2575_999.0;300.2628_333.0;309.2026_557.8 9 20 1289 1289_CNP0259741 0.8835361854169107 0.7097770289781956 InChI=1S/C25H36N4O2/c1-17(2)23-13-21(14-24(30)27-10-11-29(4)5)18(3)12-22(23)16-28-25(31)20-8-6-19(15-26)7-9-20/h6-9,12,17,21-23H,10-11,13-14,16H2,1-5H3,(H,27,30)(H,28,31) 1061.0;696.0;2167.0;1044.0;1101.0;1201.0;1044.0;1703.0;348.0 2 45.033:[C]([C])[O];71.0865:[C]([C])([C])[C][C];81.0707:C([C])(=[C])[C]([C])[C];85.1003:[C]([C])([C])[C][C][C];95.0844:[C]([C])([C])[C]([C])[C][C];197.079:[c]1[c]c([c][c]c1C([N][C][C][C]=[C])=O)C#N;239.1497:[c]1[c]c([c][c]c1[C][N][C][C]([C])[C]([C])[C]([C])[C])C#N;309.2026:[c]1[c]c([c][c]c1C([N][C][C]2[C]=C([C])[C]([C][C]2[C]([C])[C])[C])=O)C#N;373.3065:[c]([c])c([c][c])[C][N][C][C]1[C]=C([C])[C]([C][C]1[C]([C])[C])[C]C(=N[C][C]N([C])[C])[O] 424.283826392 CNP0015586 C25H36N4O2 45.033:[C2H3O+H]+H+;71.0865:[C5H10]+H+;81.0707:[C6H9]+;85.1003:[C6H11+H]+H+;95.0844:[C7H13-2H]+;197.079:[C12H9N2O]+;239.1497:[C16H19N2]+;309.2026:[C20H25N2O]+;373.3065:[C23H36N3O+2H]+H+ UHFFFAOYSA CJVZUINNBHLMTE 231.82096008969887 45.033_358.0;71.0865_466.2;81.0707_341.3;85.1003_524.5;95.0844_349.7;197.079_466.2;239.1497_799.2;309.2026_557.8;373.3065_349.7 9 20 1289 1289_CNP0015586 0.427816803183727 0.6816111990575067 InChI=1S/C24H40O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-21(27)24(28)22(29-19(2)25)17-18-23(24)30-20(3)26/h17-18,22-23,28H,4-16H2,1-3H3 460.0;348.0;348.0;708.0;708.0;1520.0;708.0 2 45.033:[C]([C])=O;71.0865:[C]([C])[C][C][C];85.1003:[C]([C])[C][C][C][C];197.079:[C]([C])C(C1([C][C]=[C][C]1OC([C])=O)[O])=O;227.0876:[C]([C])[C]C(C1([C]([C]=[C][C]1OC([C])=O)[O])[O])=O;299.2575:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C]C([C]([C]([C])[O])[O])=O;309.2026:[C]([C])[C][C][C][C][C][C][C][C]C(C1([C][C]=[C][C]1OC([C])=O)[O])=O 424.282489 CNP0331587 C24H40O6 45.033:[C2H3O+H]+H+;71.0865:[C5H11]+;85.1003:[C6H13]+;197.079:[C10H12O4]+H+;227.0876:[C11H14O5]+H+;299.2575:[C18H32O3+2H]+H+;309.2026:[C18H28O4]+H+ UHFFFAOYSA GBSJJHOHZCOVQW 222.62169121037613 45.033_358.0;71.0865_466.2;85.1003_524.5;197.079_466.2;227.0876_391.3;299.2575_999.0;309.2026_557.8 7 20 1289 1289_CNP0331587 0.7450729750816051 0.6486143758705196 InChI=1S/C24H40O6/c1-17(2)9-11-22(27)18(3)8-7-14-24(6)23(30-20(5)26)12-10-21(16-29-24)13-15-28-19(4)25/h9,13,18,22-23,27H,7-8,10-12,14-16H2,1-6H3 460.0;448.0;708.0;1256.0;796.0;808.0;1639.0;808.0 2 45.033:[C]([C])=O;71.0865:[C][C]=C([C])[C];81.0707:[C]([C]=C([C])[C])[C];95.0844:[C]([C][C][C][C])[C][C];197.079:[C]([C][C]=[C][C]OC([C])=O)[C]OC([C])=O;227.0876:[C]([C]C(=[C][C]OC([C])=O)[C][O])[C]OC([C])=O;299.2575:[C]([C][C]C([C])([C]([C])O[C][C])O[C])[C]([C])[C]([C][C]=C([C])[C])[O];309.2026:[C]([C][C]C1([C])[C]([C][C]C(=[C][C])[C]O1)OC([C])=O)[C]([C])[C]([C])[O] 424.282489 CNP0194639 C24H40O6 45.033:[C2H3O+H]+H+;71.0865:[C5H9+H]+H+;81.0707:[C6H8]+H+;95.0844:[C7H13-2H]+;197.079:[C10H14O4-H]+;227.0876:[C11H16O5-H]+;299.2575:[C18H32O3+2H]+H+;309.2026:[C18H30O4-H]+ UHFFFAOYSA NIYAENRGXVJXGA 211.844566960343 45.033_358.0;71.0865_466.2;81.0707_341.3;95.0844_349.7;197.079_466.2;227.0876_391.3;299.2575_999.0;309.2026_557.8 8 20 1289 1289_CNP0194639 0.7403655398379043 0.6229595610435632 InChI=1S/C24H40O6/c1-16(11-13-25)10-12-23(3)18(15-30-22(29)9-8-21(27)28)19(26)14-24(4)17(2)6-5-7-20(23)24/h6,16,18-20,25-26H,5,7-15H2,1-4H3,(H,27,28) 348.0;696.0;908.0;808.0;1156.0;1044.0;1244.0;1244.0;1520.0;1144.0 2 45.033:[C]([C])[O];71.0865:[C][C][C]([C])[C];81.0707:[C][C][C]([C])[C][C];85.1003:[C][C][C]([C])[C][C];89.06:[C]([C][O])[C]([C])[O];95.0844:[C]([C])=C([C])[C]([C])[C];197.079:[C]([C]C(=O)[O])C(=O)O[C][C][C]([C])[C][C];227.0876:[C]([C]C(=O)[O])C(=O)O[C][C]([C]([C])[O])[C]([C])[C];299.2575:[C]([C][C]([C])[C][C][O])C1([C])[C]([C][O])[C]([C]C([C])([C][C])[C]1[C])[O];309.2026:[C]=1[C][C][C](C([C])([C])[C][C]OC([C][C]C(=O)[O])=O)C([C])([C])C1[C] 424.282489 CNP0365314 C24H40O6 45.033:[C2H5O]+;71.0865:[C5H10]+H+;81.0707:[C6H11-2H]+;85.1003:[C6H11+H]+H+;89.06:[C4H7O2+H]+H+;95.0844:[C7H11]+;197.079:[C10H15O4-2H]+;227.0876:[C11H17O5-2H]+;299.2575:[C18H32O3+2H]+H+;309.2026:[C18H27O4+H]+H+ UHFFFAOYSA DQBYZULBDHLLAH 203.4654231429243 45.033_358.0;71.0865_466.2;81.0707_341.3;85.1003_524.5;89.06_466.2;95.0844_349.7;197.079_466.2;227.0876_391.3;299.2575_999.0;309.2026_557.8 10 20 1289 1289_CNP0365314 1.0 0.6127745819948974 InChI=1S/C24H40O6/c1-16(11-13-25)10-12-23(3)18(15-26)19(30-22(29)9-8-21(27)28)14-24(4)17(2)6-5-7-20(23)24/h6,16,18-20,25-26H,5,7-15H2,1-4H3,(H,27,28) 348.0;696.0;908.0;808.0;1156.0;1044.0;1756.0;1244.0;1520.0;1144.0 2 45.033:[C]([C])[O];71.0865:[C][C][C]([C])[C];81.0707:[C][C][C]([C])[C][C];85.1003:[C][C][C]([C])[C][C];89.06:[C]([C][O])[C]([C])[O];95.0844:[C]([C])=C([C])[C]([C])[C];197.079:[C]([C]C(=O)[O])C(=O)O[C][C][C]([C])[C][C];227.0876:[C]([C]C(=O)[O])C(=O)O[C]([C])[C]([C][O])[C]([C])[C];299.2575:[C]([C][C]([C])[C][C][O])C1([C])[C]([C][O])[C]([C]C([C])([C][C])[C]1[C])[O];309.2026:[C]=1[C][C][C]([C]([C])[C][C])C([C])([C][C]OC([C][C]C(=O)[O])=O)C1[C] 424.282489 CNP0158669 C24H40O6 45.033:[C2H5O]+;71.0865:[C5H10]+H+;81.0707:[C6H11-2H]+;85.1003:[C6H11+H]+H+;89.06:[C4H7O2+H]+H+;95.0844:[C7H11]+;197.079:[C10H14O4-H]+;227.0876:[C11H17O5-2H]+;299.2575:[C18H32O3+2H]+H+;309.2026:[C18H27O4+H]+H+ UHFFFAOYSA WWZZSZPMEOPTGE 200.1388973113484 45.033_358.0;71.0865_466.2;81.0707_341.3;85.1003_524.5;89.06_466.2;95.0844_349.7;197.079_466.2;227.0876_391.3;299.2575_999.0;309.2026_557.8 10 20 1289 1289_CNP0158669 0.9661107167649349 0.6082170228320177 InChI=1S/C25H36N4O2/c1-16(2)23-11-21(18(5)10-22(23)15-28-25(31)29-17(3)4)12-24(30)27-14-20-8-6-19(13-26)7-9-20/h6-10,16-17,21-23H,11-12,14-15H2,1-5H3,(H,27,30)(H2,28,29,31) 1061.0;696.0;1044.0;1101.0;853.0;1201.0;1408.0;1001.0;348.0 2 45.033:[C]([C])[O];71.0865:[C]([C])([C])[C][C];81.0707:C([C])(=[C])[C]([C])[C];85.1003:[C]([C])([C])[C][C][C];89.06:[C]([C])[N]C(=[N])[O];95.0844:[C]([C])([C])[C]([C])[C][C];197.079:[c]1[c]c([c][c]c1[C]N=C([C][C][C])[O])C#N;239.1497:[C]([C])([C])[N]C(=N[C][C][C]=C([C])[C][C]C(=[N])[O])[O];309.2026:[c]1[c]c([c][c]c1[C]N=C([C][C]2[C][C]([C]([C])[C])[C][C]=C2[C])[O])C#N 424.283826392 CNP0040511 C25H36N4O2 45.033:[C2H3O+H]+H+;71.0865:[C5H10]+H+;81.0707:[C6H9]+;85.1003:[C6H11+H]+H+;89.06:[C3H6N2O+2H]+H+;95.0844:[C7H13-2H]+;197.079:[C12H10N2O-H]+;239.1497:[C12H20N3O2]+H+;309.2026:[C20H25N2O]+ UHFFFAOYSA OATVIFYZJOGUCO 198.65034851691163 45.033_358.0;71.0865_466.2;81.0707_341.3;85.1003_524.5;89.06_466.2;95.0844_349.7;197.079_466.2;239.1497_799.2;309.2026_557.8 9 20 1289 1289_CNP0040511 0.37273463956487485 0.6064472053404832 InChI=1S/C25H36N4O2/c1-16(2)23-13-21(18(4)12-22(23)15-26-10-11-27-19(5)30)14-24-28-29-25(31-24)20-8-6-17(3)7-9-20/h6-9,12,16,21-23,26H,10-11,13-15H2,1-5H3,(H,27,30) 613.0;696.0;1044.0;1101.0;853.0;1201.0;1456.0;1408.0;1948.0;348.0 2 45.033:[C]([C])[O];71.0865:[C]([C])([C])[C][C];81.0707:C([C])(=[C])[C]([C])[C];85.1003:[C]([C])([C])[C][C][C];89.06:[C]([C][N])N=[C][O];95.0844:[C]([C])([C])[C]([C])[C][C];133.0842:[c]1[c]c([C])[c][c]c1-[c]n[n];197.079:[c]1[c][c][c][c]c1-c2nnc([C][C][C][C])o2;239.1497:[C]([C][N][C][C][C]=C([C])[C][C]c([n])o)N=C([C])[O];309.2026:[c]1[c]c([C])[c][c]c1-c2nnc([C][C]3[C][C]([C]([C])[C])[C][C]=C3[C])o2 424.283826392 CNP0015460 C25H36N4O2 45.033:[C2H4O]+H+;71.0865:[C5H10]+H+;81.0707:[C6H9]+;85.1003:[C6H11+H]+H+;89.06:[C3H6N2O+2H]+H+;95.0844:[C7H13-2H]+;133.0842:[C8H7N2+H]+H+;197.079:[C12H10N2O-H]+;239.1497:[C12H19N3O2+H]+H+;309.2026:[C20H25N2O]+ UHFFFAOYSA GTDMEGDIUPLWGX 198.07230671882516 45.033_358.0;71.0865_466.2;81.0707_341.3;85.1003_524.5;89.06_466.2;95.0844_349.7;133.0842_632.7;197.079_466.2;239.1497_799.2;309.2026_557.8 10 20 1289 1289_CNP0015460 0.35691183385450614 0.525654780079386 InChI=1S/C24H40O6/c1-5-6-7-8-9-10-11-12-13-14-22(29-18(2)25)16-20-15-21(27)17-23(28-4)24(20)30-19(3)26/h15,17,21-22,24,27H,5-14,16H2,1-4H3 460.0;348.0;348.0;896.0;348.0;708.0;708.0 2 45.033:[C]([C])=O;71.0865:[C]([C])[C][C][C];85.1003:[C]([C])[C][C][C][C];89.06:C([C])(=O)O[C][C];197.079:C([C])(=O)O[C]1C(=[C][C]([C]=C1O[C])[O])[C];227.0876:C([C])(=O)O[C]1C(=[C][C]([C]=C1O[C])[O])[C][C][O];309.2026:[C]([C])[C][C][C][C][C][C][C]C1=[C][C]([C]=C([C]1OC([C])=O)O[C])[O] 424.282489 CNP0081579 C24H40O6 45.033:[C2H3O+H]+H+;71.0865:[C5H11]+;85.1003:[C6H13]+;89.06:[C4H6O2+2H]+H+;197.079:[C10H13O4]+;227.0876:[C11H14O5]+H+;309.2026:[C18H28O4]+H+ UHFFFAOYSA HFDGMEPDIPKCEW 171.68461477144575 45.033_358.0;71.0865_466.2;85.1003_524.5;89.06_466.2;197.079_466.2;227.0876_391.3;309.2026_557.8 7 20 1289 1289_CNP0081579 0.581676984250908 0.4594337003363849 InChI=1S/C25H36N4O2/c1-17(2)21-14-19(15-24-27-22-7-5-6-8-23(22)28(24)4)18(3)13-20(21)16-26-25(30)29-9-11-31-12-10-29/h5-8,13,17,19-21H,9-12,14-16H2,1-4H3,(H,26,30) 665.0;696.0;1044.0;1101.0;1201.0;448.0;696.0;1531.0 2 45.033:[C]([C])[O];71.0865:[C]([C])([C])[C][C];81.0707:C([C])(=[C])[C]([C])[C];85.1003:[C]([C])([C])[C][C][C];95.0844:[C]([C])([C])[C]([C])[C][C];133.0842:[c]1[c][c]c2c([c]1)n([C])[c]n2;239.1497:[c]1[c][c]c2c([c]1)n([C])c([C][C]3[C][C][C][C]=C3[C])n2;309.2026:[c]1[c][c]c([c][c]1)n[c][C][C]2[C][C]([C]([C])[C])[C]([C]=C2[C])[C]N=[C][O] 424.283826392 CNP0420840 C25H36N4O2 45.033:[C2H4O]+H+;71.0865:[C5H10]+H+;81.0707:[C6H9]+;85.1003:[C6H11+H]+H+;95.0844:[C7H13-2H]+;133.0842:[C8H7N2+H]+H+;239.1497:[C16H18N2]+H+;309.2026:[C20H25N2O]+ UHFFFAOYSA HXNIOUHGZFLWBL 150.056084039338 45.033_358.0;71.0865_466.2;81.0707_341.3;85.1003_524.5;95.0844_349.7;133.0842_632.7;239.1497_799.2;309.2026_557.8 8 20 1289 1289_CNP0420840 0.2826095320174365 0.4464682376925917 InChI=1S/C25H36N4O2/c1-4-9-29-17-19-16-22(25(30)26-8-10-28-11-13-31-14-12-28)27-21(15-18(2)3)20-6-5-7-23(29)24(19)20/h4-7,17-18,21-22,27H,1,8-16H2,2-3H3,(H,26,30) 665.0;653.0;2241.0;2341.0;2141.0;2184.0;753.0;958.0 2 45.033:[C]([C])[O];71.0865:[C]([C])([C])[C][C];81.0707:[C]([C])([C])[C][C][c];85.1003:[C]([C])([C])[C][C][c];95.0844:[C]([C])([C])[C][C][c][c];133.0842:[C](=[C])[C]n([c][c][C])[c][c][c];239.1497:[C](=[C])[C]n1[c][c]c2c([c][c][c]c21)[C]([C][C]([C])[C])[N];309.2026:[C](=[C])[C]n1[c]c([C][C]C(=N[C])[O])c2c([c][c][c]c21)[C][C][C]([C])[C] 424.283826392 CNP0010772 C25H36N4O2 45.033:[C2H4O]+H+;71.0865:[C5H10]+H+;81.0707:[C6H10-H]+;85.1003:[C6H10+2H]+H+;95.0844:[C7H11]+;133.0842:[C9H10N]+H+;239.1497:[C16H20N2-H]+;309.2026:[C20H25N2O]+ UHFFFAOYSA HOTOJZPGHJFMGF 145.82142177868656 45.033_358.0;71.0865_466.2;81.0707_341.3;85.1003_524.5;95.0844_349.7;133.0842_632.7;239.1497_799.2;309.2026_557.8 8 20 1289 1289_CNP0010772 0.2670321752137077 0.4460274900981798 InChI=1S/C24H40O6/c1-2-3-4-11-16-25-17-18-19-20(28-23(27-19)12-7-5-8-13-23)21-22(26-18)30-24(29-21)14-9-6-10-15-24/h18-22H,2-17H2,1H3 696.0;348.0;820.0;360.0;1156.0;1256.0;1068.0;820.0 2 45.033:O([C])[C];71.0865:[C]([C])[C][C][C];81.0707:[C]1[C][C][C][C][C]1;85.1003:[C]([C])[C][C][C][C];89.06:[C]([C])O[C][C][O];197.079:[C]1[C][C][C]C2([C]1)O[C][C](O[C][C][O])O2;227.0876:[C]1[C][C][C]C2([C]1)O[C]3[C]([C]([C]O[C]3O2)[O])[O];309.2026:[C]([C])[C][C][C][C]O[C][C]1[C][C][C]2[C](O1)OC3([C][C][C][C][C]3)O2 424.282489 CNP0136409 C24H40O6 45.033:[C2H4O]+H+;71.0865:[C5H11]+;81.0707:[C6H10-H]+;85.1003:[C6H13]+;89.06:[C4H7O2+H]+H+;197.079:[C10H15O4-2H]+;227.0876:[C11H15O5]+;309.2026:[C18H30O4-H]+ UHFFFAOYSA OXLUIJSXMUVGQM 145.67746878172795 45.033_358.0;71.0865_466.2;81.0707_341.3;85.1003_524.5;89.06_466.2;197.079_466.2;227.0876_391.3;309.2026_557.8 8 20 1289 1289_CNP0136409 0.3224082175262764 0.4323364017029735 InChI=1S/C24H40O6/c1-6-16-13-17-9-10-20(27-17)14(4)24(26)30-19(8-3)18(7-2)22-12-11-21(29-22)15(5)23(25)28-16/h14-22H,6-13H2,1-5H3 1156.0;1156.0;1516.0;708.0;1516.0;1056.0;1056.0;796.0 2 45.033:[C]([C])[O];71.0865:[C]([C])[C][C][C];81.0707:[C]([C][C])[C][C][C];85.1003:[C]([C])[C][C][C][C];95.0844:[C]([C][C][C])[C][C][C];197.079:[C]1[C][C]([C][C]O[C]=O)O[C]1[C]([C])[C]=O;227.0876:[C]1[C][C]([C][C]([C])O[C]=O)O[C]1[C]([C])C(=O)[O];309.2026:[C]([C])[C]([C]([C][C])OC([C]([C])[C]1[C][C][C]([C])O1)=O)[C]2[C][C][C]O2 424.282489 CNP0157538 C24H40O6 45.033:[C2H3O+H]+H+;71.0865:[C5H9+H]+H+;81.0707:[C6H10-H]+;85.1003:[C6H12]+H+;95.0844:[C7H12-H]+;197.079:[C10H13O4]+;227.0876:[C11H15O5]+;309.2026:[C18H30O4-H]+ UHFFFAOYSA WXXNFLCYXOJNHC 141.20580919446456 45.033_358.0;71.0865_466.2;81.0707_341.3;85.1003_524.5;95.0844_349.7;197.079_466.2;227.0876_391.3;309.2026_557.8 8 20 1289 1289_CNP0157538 0.6136386459196684 0.4277089522594987 InChI=1S/C24H40O6/c1-7-8-19(27)30-24(6)10-9-18(26)23(5,28)12-17-20-14(4)16(25)11-15(13(2)3)21(20)22(24)29-17/h13,15-18,20-22,25-26,28H,4,7-12H2,1-3,5-6H3 696.0;696.0;1056.0;1492.0;460.0;1492.0;1504.0;1244.0;696.0 2 45.033:[C]([C])[O];71.0865:[C]([C])([C])[C][C];81.0707:[C]([C])([C])[C][C][C];85.1003:[C]([C])([C])[C]([C])[C];89.06:[C]([C])[C]C(=O)[O];95.0844:[C]([C])([C])[C]([C])[C][C];133.0842:[C]([C]C([C])([C]([C])[O])[O])[O];227.0876:[C]1[C][C](C([C])([C][C]O[C]C1([C])O[C]=O)[O])[O];309.2026:[C]([C])[C]C(=O)O[C]([C])[C]1[C]2[C]([C][C](C(=[C])[C]2[C]O1)[O])[C]([C])[C] 424.282489 CNP0308407 C24H40O6 45.033:[C2H4O]+H+;71.0865:[C5H10]+H+;81.0707:[C6H9]+;85.1003:[C6H11+H]+H+;89.06:[C4H7O2+H]+H+;95.0844:[C7H12-H]+;133.0842:[C6H11O3+H]+H+;227.0876:[C11H17O5-2H]+;309.2026:[C18H28O4]+H+ UHFFFAOYSA JDESYVAHKZVDPZ 139.6944334680661 45.033_358.0;71.0865_466.2;81.0707_341.3;85.1003_524.5;89.06_466.2;95.0844_349.7;133.0842_632.7;227.0876_391.3;309.2026_557.8 9 20 1289 1289_CNP0308407 0.5967083943151874 0.4233329832401413 InChI=1S/C24H40O6/c1-15(25)28-14-19(29-16(2)26)24(7)13-17(27)20-22(5)11-8-10-21(3,4)18(22)9-12-23(20,6)30-24/h17-20,27H,8-14H2,1-7H3 460.0;696.0;1492.0;696.0;908.0;1492.0;1068.0;1256.0;1044.0 2 45.033:[C]([C])=O;71.0865:[C]([C])[C]([C])[C];81.0707:[C][C][C][C]([C])[C];85.1003:[C]([C][C])[C]([C])[C];89.06:C([C])(=O)O[C][C];95.0844:[C]([C])[C]([C])[C][C][C];197.079:C([C])(=O)O[C][C]([C]([C])[C][C])OC([C])=O;227.0876:C([C])(=O)O[C]([C][O])C1([C])[C][C]([C][C]([C])O1)[O];309.2026:[C][C][C]C1([C])[C][C][C]C2([C])[C]1[C]([C]C([C])([C]OC([C])=O)O2)[O] 424.282489 CNP0377866 C24H40O6 45.033:[C2H3O+H]+H+;71.0865:[C5H10]+H+;81.0707:[C6H10-H]+;85.1003:[C6H12]+H+;89.06:[C4H6O2+2H]+H+;95.0844:[C7H12-H]+;197.079:[C10H13O4]+;227.0876:[C11H17O5-2H]+;309.2026:[C18H29O4]+ UHFFFAOYSA GCXYZMBESPRGQQ 138.26519400556813 45.033_358.0;71.0865_466.2;81.0707_341.3;85.1003_524.5;89.06_466.2;95.0844_349.7;197.079_466.2;227.0876_391.3;309.2026_557.8 9 20 1289 1289_CNP0377866 0.4588002674623635 0.4153606426344191 InChI=1S/C25H36N4O2/c1-18(30)29-12-10-20(11-13-29)26-24-15-19(25(24,2)3)14-21-16-23(31-27-21)17-28(4)22-8-6-5-7-9-22/h5-9,16,19-20,24,26H,10-15,17H2,1-4H3 405.0;1015.0;753.0;853.0;753.0;1355.0;1201.0;2146.0;2116.0 2 45.033:[C]([C])=O;71.0865:[C][C][C][C][C];81.0707:[C]1[C][C]C1([C])[C];85.1003:[C]1[C][C]C1([C])[C];95.0844:[C]1([C])[C][C]C1([C])[C];133.0842:[c]1[c][c][c]c([c]1)N([C])[C][c];197.079:[c]1[c][c][c]c([c]1)[N][C]c2[c]c([C][C])no2;239.1497:[c]1[c][c][c]c([c]1)N([C])[C][c][c]c([C][C][C]([C])[C])[n];309.2026:[c]1[c][c][c]c([c]1)N([C])[C]c([c][c][C][C]2[C][C](C2([C])[C])[N][C][C])o 424.283826392 CNP0004109 C25H36N4O2 45.033:[C2H3O+H]+H+;71.0865:[C5H9+H]+H+;81.0707:[C6H10-H]+;85.1003:[C6H10+2H]+H+;95.0844:[C7H12-H]+;133.0842:[C9H10N]+H+;197.079:[C12H11N2O-2H]+;239.1497:[C16H20N2-H]+;309.2026:[C20H27N2O-2H]+ UHFFFAOYSA OPWJFJFXJCBPIQ 135.66134015016618 45.033_358.0;71.0865_466.2;81.0707_341.3;85.1003_524.5;95.0844_349.7;133.0842_632.7;197.079_466.2;239.1497_799.2;309.2026_557.8 9 20 1289 1289_CNP0004109 0.24928407143097445 0.4112955615538917 InChI=1S/C24H40O6/c1-7-8-18(27)30-24(6)10-9-17(26)23(5,28)12-16-20-14(4)11-15(25)19(13(2)3)21(20)22(24)29-16/h13,15-17,19-22,25-26,28H,4,7-12H2,1-3,5-6H3 696.0;1256.0;1156.0;1256.0;460.0;1504.0;1244.0;696.0 2 45.033:[C]([C])[O];71.0865:[C]([C])([C])[C][C];81.0707:[C]([C])([C])[C][C][C];85.1003:[C]([C])([C])[C][C][C];89.06:[C]([C])[C]C(=O)[O];133.0842:[C]([C]C([C])([C]([C])[O])[O])[O];227.0876:[C]1[C][C](C([C])([C][C]O[C]C1([C])O[C]=O)[O])[O];309.2026:[C]([C])[C]C(=O)O[C]([C])[C]1[C]2[C]([C]([C])[C])[C]([C]C(=[C])[C]2[C]O1)[O] 424.282489 CNP0217299 C24H40O6 45.033:[C2H4O]+H+;71.0865:[C5H8+2H]+H+;81.0707:[C6H10-H]+;85.1003:[C6H10+2H]+H+;89.06:[C4H7O2+H]+H+;133.0842:[C6H11O3+H]+H+;227.0876:[C11H17O5-2H]+;309.2026:[C18H28O4]+H+ UHFFFAOYSA YMPUYXOKIAXWFK 134.3336400972538 45.033_358.0;71.0865_466.2;81.0707_341.3;85.1003_524.5;89.06_466.2;133.0842_632.7;227.0876_391.3;309.2026_557.8 8 20 1289 1289_CNP0217299 0.5907269797991613 0.4095894977400817 InChI=1S/C25H36N4O2/c1-27(18-20-10-9-17-28-15-8-6-13-23(20)28)24(30)14-3-2-7-16-29-19-26-22-12-5-4-11-21(22)25(29)31/h4-5,11-12,19-20,23H,2-3,6-10,13-18H2,1H3 853.0;653.0;1977.0;1101.0;1423.0;1449.0 2 45.033:[C]([C])=O;71.0865:[C]([C][C][C])[C];133.0842:[c]1[c][c][c]c([c]1)n[c]n[C];227.0876:[C]([C][C][C]n([c])c(c1[c][c][c][c][c]1)=O)[C][C]=O;239.1497:[C]([C][C][C]n([c][n])c=O)[C]C(N([C])[C][C][C])=O;373.3065:[C]([C][C][C]n[c]n[c][c][c][c])[C]C(N([C])[C][C]1[C][C][C]N([C][C])[C]1[C][C])=O 424.283826392 CNP0238865 C25H36N4O2 45.033:[C2H2O+2H]+H+;71.0865:[C5H10]+H+;133.0842:[C8H7N2+H]+H+;227.0876:[C14H15NO2-2H]+;239.1497:[C12H19N3O2+H]+H+;373.3065:[C22H35N4O+H]+H+ UHFFFAOYSA IUAHIFOJXGFEPE 133.77642094934606 45.033_358.0;71.0865_466.2;133.0842_632.7;227.0876_391.3;239.1497_799.2;373.3065_349.7 6 20 1289 1289_CNP0238865 0.24525220808916942 0.4062938745257654 InChI=1S/C24H40O6/c1-17(11-12-21(26)23(4,5)14-8-10-18(2)25)9-7-15-24(6)16-13-20(29-30-24)19(3)22(27)28/h9,19-20H,7-8,10-16H2,1-6H3,(H,27,28) 448.0;696.0;796.0;696.0;1156.0;796.0;1651.0;1160.0;808.0 2 45.033:[C]([C])=O;71.0865:[C]([C])[C]([C])[C];81.0707:[C]([C][C])=C([C])[C];85.1003:[C][C][C][C]([C])[C];89.06:[C]([C])[C]([C])O[O];95.0844:[C]([C][C])=C([C])[C][C];133.0842:[C][C][C]([C]([C])[C][O])O[O];197.079:[C][C][C]C1([C])[C][C][C]([C]C(=O)[O])OO1;309.2026:[C]([C][C][C]([C])O[O])=C([C])[C][C]C(C([C])([C])[C][C][C]C([C])=O)=O 424.282489 CNP0127106 C24H40O6 45.033:[C2H3O+H]+H+;71.0865:[C5H10]+H+;81.0707:[C6H10-H]+;85.1003:[C6H12]+H+;89.06:[C4H7O2+H]+H+;95.0844:[C7H12-H]+;133.0842:[C6H10O3+2H]+H+;197.079:[C10H15O4-2H]+;309.2026:[C18H30O4-H]+ UHFFFAOYSA UCWHHFGTUDDROG 132.70003427234053 45.033_358.0;71.0865_466.2;81.0707_341.3;85.1003_524.5;89.06_466.2;95.0844_349.7;133.0842_632.7;197.079_466.2;309.2026_557.8 9 20 1289 1289_CNP0127106 0.36202195336694193 0.3658413046870289 InChI=1S/C24H40O6/c1-14(13-24(6)23(30-24)17(4)21(28)18(5)25)8-7-9-15(2)22-16(3)10-11-19(29-22)12-20(26)27/h7-9,14,16-19,21-23,25,28H,10-13H2,1-6H3,(H,26,27) 348.0;896.0;960.0;1156.0;696.0;696.0;708.0;708.0 2 45.033:[C]([C])[O];71.0865:[C](=[C])[C]([C])[C];81.0707:[C](=[C][C])[C]([C])[C];85.1003:[C]([C][C][C])[C][C];89.06:[C]([C])([C]([C])[O])[O];95.0844:[C](=[C][C]=[C][C])[C][C];133.0842:[C]([C])([C]([C]([C])[O])[O])[C][O];309.2026:[C](=[C][C]=C([C])[C]1[C]([C])[C][C][C]([C]C(=O)[O])O1)[C]([C])[C][C]([C])[O] 424.282489 CNP0152476 C24H40O6 45.033:[C2H5O]+;71.0865:[C5H8+2H]+H+;81.0707:[C6H9]+;85.1003:[C6H11+H]+H+;89.06:[C4H8O2]+H+;95.0844:[C7H10]+H+;133.0842:[C6H12O3]+H+;309.2026:[C18H28O4]+H+ UHFFFAOYSA TVGPUJOEKQVGKN 119.4877814165221 45.033_358.0;71.0865_466.2;81.0707_341.3;85.1003_524.5;89.06_466.2;95.0844_349.7;133.0842_632.7;309.2026_557.8 8 20 1289 1289_CNP0152476 0.5852703350818262 0.3625239289688236 InChI=1S/C27H37NO3/c1-19-7-6-10-26(2)17-24-21(15-23(19)26)22(25(29)31-24)18-28-13-11-27(30,12-14-28)16-20-8-4-3-5-9-20/h3-5,8-9,21-24,30H,1,6-7,10-18H2,2H3/p+1 1144.0;1756.0;1604.0;1392.0;1756.0;1144.0;1044.0 2 45.033:[C]([C])[O];71.0865:[C]([C])[C]([C])[C];81.0707:C(=[C])([C])[C][C][C];85.1003:[C][C][C][C]([C])[C];95.0844:[C]1[C][C][C][C]C1=[C];239.1497:[C]1[C]C([C][C][N+]1[C][C]2[C]([C])[C]([C])OC2=O)([C])[O];373.3065:[c]1[c][c][c]c([c]1)[C]C2([C][C][N+]([C][C]2)[C][C][C]3[C][C]C([C])([C][C][C])[C][C]3[O])[O] 424.28462049608993 CNP0058556 C27H38NO3+ 45.033:[C2H3O+H]+H+;71.0865:[C5H9+H]+H+;81.0707:[C6H8]+H+;85.1003:[C6H11+H]+H+;95.0844:[C7H9+H]+H+;239.1497:[C13H21NO3]+;373.3065:[C24H36NO2+2H]+H+ UHFFFAOYSA ARYDPXCLLLRKHT 118.40429013323876 45.033_358.0;71.0865_466.2;81.0707_341.3;85.1003_524.5;95.0844_349.7;239.1497_799.2;373.3065_349.7 7 20 1289 1289_CNP0058556 0.3287715608536056 0.3571064829435044 InChI=1S/C24H40O6/c1-7-8-17(26)30-23(5)12-11-16(25)24(6,28)21(27)20-18-14(4)9-10-15(13(2)3)19(18)22(23)29-20/h13,15-16,18-22,25,27-28H,4,7-12H2,1-3,5-6H3 696.0;696.0;1392.0;696.0;460.0;1044.0;696.0;796.0 2 45.033:[C]([C])[O];71.0865:[C]([C])([C])[C][C];81.0707:[C][C]C(=[C])[C][C];85.1003:[C]([C])[C][C]([C])[C];89.06:[C]([C])[C]C(=O)[O];95.0844:[C]([C][C]=[C])[C][C][C];133.0842:[C][C][C](C([C])([C][O])[O])[O];309.2026:[C]1[C]C(=[C])[C]2[C]([C]1[C]([C])[C])[C]O[C]2[C](C([C])([C]([C][C])[O])[O])[O] 424.282489 CNP0340863 C24H40O6 45.033:[C2H4O]+H+;71.0865:[C5H10]+H+;81.0707:[C6H8]+H+;85.1003:[C6H12]+H+;89.06:[C4H7O2+H]+H+;95.0844:[C7H11]+;133.0842:[C6H12O3]+H+;309.2026:[C18H30O4-H]+ UHFFFAOYSA PQYFROFSCDOVOT 116.6348928612087 45.033_358.0;71.0865_466.2;81.0707_341.3;85.1003_524.5;89.06_466.2;95.0844_349.7;133.0842_632.7;309.2026_557.8 8 20 1289 1289_CNP0340863 0.5292324273368226 0.3555367425596176 InChI=1S/C24H40O6/c1-15-8-9-17-21(3,4)18(28-16(2)25)10-11-22(17,5)24(15)13-12-23(30-24)14-19(26-6)29-20(23)27-7/h15,17-20H,8-14H2,1-7H3 460.0;1156.0;1256.0;1156.0;1256.0;1492.0;1244.0;796.0 2 45.033:[C]([C])=O;71.0865:[C]([C])[C]([C])[C];81.0707:[C][C][C][C]([C])[C];85.1003:[C][C][C][C]([C])[C];89.06:[C]([C])O[C]O[C];95.0844:[C]([C][C][C])[C][C][C];197.079:[C]1[C]C2([C][C](O[C])O[C]2O[C])O[C]1[C];309.2026:[C]1[C][C]([C])C2([C][C]C3([C][C](O[C])O[C]3O[C])O2)C([C])([C][C])[C]1 424.282489 CNP0079264 C24H40O6 45.033:[C2H3O+H]+H+;71.0865:[C5H9+H]+H+;81.0707:[C6H11-2H]+;85.1003:[C6H11+H]+H+;89.06:[C4H6O2+2H]+H+;95.0844:[C7H12-H]+;197.079:[C10H15O4-2H]+;309.2026:[C18H30O4-H]+ UHFFFAOYSA LGITXCALUZAZQD 116.12219844024656 45.033_358.0;71.0865_466.2;81.0707_341.3;85.1003_524.5;89.06_466.2;95.0844_349.7;197.079_466.2;309.2026_557.8 8 20 1289 1289_CNP0079264 0.37882354626169246 0.3524015166786361 InChI=1S/C24H40O6/c1-17(11-15-25)6-7-19-23(3)13-5-12-22(2,18(23)10-14-24(19,4)29)16-30-21(28)9-8-20(26)27/h15,17-19,29H,5-14,16H2,1-4H3,(H,26,27) 448.0;696.0;1244.0;1144.0;896.0;1492.0;1592.0;808.0 2 45.033:[C]([C])=O;71.0865:[C][C][C]([C])[C];81.0707:[C]([C][C]([C])[C])[C];85.1003:[C]([C][C]([C])[C])[C];89.06:[C]([C])C(=O)O[C];95.0844:[C]([C])[C]([C])[C][C][C];197.079:[C]([C]C(=O)[O])C(=O)O[C]C([C])([C])[C][C];309.2026:[C]([C][C]=O)C(=O)O[C]C1([C])[C][C][C]C2([C])[C]1[C][C]C([C])([C]2)[O] 424.282489 CNP0268622 C24H40O6 45.033:[C2H3O+H]+H+;71.0865:[C5H10]+H+;81.0707:[C6H11-2H]+;85.1003:[C6H11+H]+H+;89.06:[C4H6O2+2H]+H+;95.0844:[C7H12-H]+;197.079:[C10H15O4-2H]+;309.2026:[C18H27O4+H]+H+ UHFFFAOYSA MBXSJNGOAVCUIS 115.0981992910017 45.033_358.0;71.0865_466.2;81.0707_341.3;85.1003_524.5;89.06_466.2;95.0844_349.7;197.079_466.2;309.2026_557.8 8 20 1289 1289_CNP0268622 0.6400386056630604 0.3474016403578058 InChI=1S/C24H40O6/c1-5-15(2)24(28)30-21-8-6-7-17-10-9-16(3)20(23(17)21)12-11-18(25)13-19(26)14-22(27)29-4/h9-10,15-21,23,25-26H,5-8,11-14H2,1-4H3 696.0;1144.0;1044.0;1508.0;696.0;1044.0;1191.0;696.0 2 45.033:[C]([C])[O];71.0865:[C]([C])[C][C][C];81.0707:[C]=[C][C]([C])[C][C];85.1003:[C]([C])[C][C]([C])[C];89.06:[C]([C])([C][C][O])[O];95.0844:[C]([C])[C][C]=[C][C][C];133.0842:[C]([C][C]([C][C]O[C])[O])[O];309.2026:[C]1[C][C][C]([C]2[C]1[C]=[C][C]([C])[C]2[C][C][C]([C][C]([C])[O])[O])O[C]=O 424.282489 CNP0413162 C24H40O6 45.033:[C2H4O]+H+;71.0865:[C5H9+H]+H+;81.0707:[C6H9]+;85.1003:[C6H10+2H]+H+;89.06:[C4H8O2]+H+;95.0844:[C7H11]+;133.0842:[C6H11O3+H]+H+;309.2026:[C18H28O4]+H+ UHFFFAOYSA GHMNDPOMCUTYGM 113.465184862945 45.033_358.0;71.0865_466.2;81.0707_341.3;85.1003_524.5;89.06_466.2;95.0844_349.7;133.0842_632.7;309.2026_557.8 8 20 1289 1289_CNP0413162 0.9212028785203349 0.344625688373621 InChI=1S/C24H40O6/c1-12(4-7-21(29)30)14-5-6-15-22-16(10-20(28)24(14,15)3)23(2)11-19(27)17(25)8-13(23)9-18(22)26/h12-20,22,25-28H,4-11H2,1-3H3,(H,29,30) 696.0;1144.0;1044.0;1144.0;696.0;1144.0;1492.0;696.0 2 45.033:[C]([C])[O];71.0865:[C][C][C][C][C];81.0707:[C]1[C][C][C]([C])[C]1;85.1003:[C][C][C][C]([C])[C];89.06:[C]([C])([C]([C])[O])[O];95.0844:[C][C][C][C]([C])[C][C];133.0842:[C]([C][C]([C][O])[O])[C][C][O];309.2026:[C]1[C][C]C2([C])[C]1[C]3[C]([C][C]2[O])[C]4[C][C]([C]([C][C]4[C][C]3[O])[O])[O] 424.282489 CNP0066782 C24H40O6 45.033:[C2H4O]+H+;71.0865:[C5H9+H]+H+;81.0707:[C6H9]+;85.1003:[C6H11+H]+H+;89.06:[C4H8O2]+H+;95.0844:[C7H12-H]+;133.0842:[C6H11O3+H]+H+;309.2026:[C18H28O4]+H+ UHFFFAOYSA IMMADCCLTPCOKH 112.55852850769068 45.033_358.0;71.0865_466.2;81.0707_341.3;85.1003_524.5;89.06_466.2;95.0844_349.7;133.0842_632.7;309.2026_557.8 8 20 1289 1289_CNP0066782 0.3380245844691306 0.344625688373621 InChI=1S/C24H40O6/c1-12(4-7-20(28)29)13-5-6-14-21-15(11-19(27)24(13,14)3)23(2)9-8-17(25)22(30)16(23)10-18(21)26/h12-19,21-22,25-27,30H,4-11H2,1-3H3,(H,28,29) 696.0;1144.0;1044.0;1144.0;696.0;1144.0;1492.0;696.0 2 45.033:[C]([C])[O];71.0865:[C][C][C][C][C];81.0707:[C]1[C][C][C]([C])[C]1;85.1003:[C][C][C][C]([C])[C];89.06:[C][C][C]([C][O])[O];95.0844:[C][C][C][C]([C])[C][C];133.0842:[C]([C][C][O])[C]([C]([C])[O])[O];309.2026:[C]1[C][C]C2([C])[C]1[C]3[C]([C][C]2[O])[C]4[C][C][C]([C]([C]4[C][C]3[O])[O])[O] 424.282489 CNP0164508 C24H40O6 45.033:[C2H4O]+H+;71.0865:[C5H9+H]+H+;81.0707:[C6H9]+;85.1003:[C6H11+H]+H+;89.06:[C4H8O2]+H+;95.0844:[C7H12-H]+;133.0842:[C6H11O3+H]+H+;309.2026:[C18H28O4]+H+ UHFFFAOYSA WGGZRKVUOFMQHM 112.55852850769068 45.033_358.0;71.0865_466.2;81.0707_341.3;85.1003_524.5;89.06_466.2;95.0844_349.7;133.0842_632.7;309.2026_557.8 8 20 1289 1289_CNP0164508 0.33271572845699854 0.3446141195779911 InChI=1S/C24H40O6/c1-23-9-7-14(25)11-13(23)12-19(27)21-15-3-4-17(24(15,2)10-8-16(21)23)22(30)18(26)5-6-20(28)29/h13-19,21-22,25-27,30H,3-12H2,1-2H3,(H,28,29) 696.0;1592.0;1044.0;1592.0;696.0;1044.0;1639.0;1244.0;1392.0 2 45.033:[C]([C])[O];71.0865:[C]([C])[C]([C])[C];81.0707:[C]1[C][C][C]([C])[C]1;85.1003:[C]([C])([C])[C]([C])[C];89.06:[C][C][C]([C][O])[O];95.0844:[C]1[C][C]C([C])([C])[C]1;133.0842:[C]([C][C]([C]([C])[O])[O])[C][O];197.079:[C]1[C][C][C][C]1[C]([C]([C][C]C(=O)[O])[O])[O];309.2026:[C]([C][C]([C]([C]([C])C1([C])[C][C][C]([C][C]1[C])[C]([C])[C])[O])[O])C(=O)[O] 424.282489 CNP0099608 C24H40O6 45.033:[C2H4O]+H+;71.0865:[C5H8+2H]+H+;81.0707:[C6H9]+;85.1003:[C6H10+2H]+H+;89.06:[C4H8O2]+H+;95.0844:[C7H11]+;133.0842:[C6H10O3+2H]+H+;197.079:[C10H15O4-2H]+;309.2026:[C18H29O4]+ UHFFFAOYSA JHBLUEHIRYMJOU 112.55475001219064 45.033_358.0;71.0865_466.2;81.0707_341.3;85.1003_524.5;89.06_466.2;95.0844_349.7;133.0842_632.7;197.079_466.2;309.2026_557.8 9 20 1289 1289_CNP0099608 0.3309600262122041 0.3429027810108067 InChI=1S/C24H40O6/c1-12(4-7-19(27)28)14-5-6-15-20-16(11-18(26)24(14,15)3)23(2)9-8-13(25)10-17(23)21(29)22(20)30/h12-18,20-22,25-26,29-30H,4-11H2,1-3H3,(H,27,28) 696.0;1144.0;1044.0;1144.0;896.0;1056.0;1492.0;696.0 2 45.033:[C]([C])[O];71.0865:[C][C][C][C][C];81.0707:[C]1[C][C][C]([C])[C]1;85.1003:[C][C][C][C]([C])[C];89.06:[C]([C][C])C(=O)[O];95.0844:[C]1[C][C][C][C][C]1[C];133.0842:[C]([C])([C][C][C]([C][O])[O])[O];309.2026:[C]1[C][C]C2([C])[C]1[C]3[C]([C][C]2[O])[C]4[C][C][C]([C][C]4[C]([C]3[O])[O])[O] 424.282489 CNP0216165 C24H40O6 45.033:[C2H4O]+H+;71.0865:[C5H9+H]+H+;81.0707:[C6H9]+;85.1003:[C6H11+H]+H+;89.06:[C4H6O2+2H]+H+;95.0844:[C7H10]+H+;133.0842:[C6H11O3+H]+H+;309.2026:[C18H28O4]+H+ UHFFFAOYSA COCMFMBNEAMQMA 111.9958080719952 45.033_358.0;71.0865_466.2;81.0707_341.3;85.1003_524.5;89.06_466.2;95.0844_349.7;133.0842_632.7;309.2026_557.8 8 20 1289 1289_CNP0216165 0.3318005219745749 0.3379816075975039 InChI=1S/C24H40O6/c1-15-13-17(28-16(2)25)19-21(3,4)9-8-10-22(19,5)24(15)12-11-23(30-24)14-18(26-6)29-20(23)27-7/h15,17-20H,8-14H2,1-7H3 460.0;696.0;696.0;1256.0;1244.0;796.0 2 45.033:[C]([C])=O;71.0865:[C]([C])[C]([C])[C];85.1003:[C]([C][C])[C]([C])[C];89.06:[C]([C])O[C]O[C];197.079:[C]1[C]C2([C][C](O[C])O[C]2O[C])O[C]1[C];309.2026:[C]1[C][C]C([C])([C]C1([C])[C])[C]2[C][C]C3([C][C](O[C])O[C]3O[C])O2 424.282489 CNP0194238 C24H40O6 45.033:[C2H3O+H]+H+;71.0865:[C5H10]+H+;85.1003:[C6H12]+H+;89.06:[C4H6O2+2H]+H+;197.079:[C10H15O4-2H]+;309.2026:[C18H30O4-H]+ UHFFFAOYSA YCGYYZXBHVNOIX 110.38849887648334 45.033_358.0;71.0865_466.2;85.1003_524.5;89.06_466.2;197.079_466.2;309.2026_557.8 6 20 1289 1289_CNP0194238 0.36448278511953475 0.3311354210493011 InChI=1S/C27H37NO3/c1-19-7-6-10-26(2)17-24-21(15-23(19)26)22(25(29)31-24)18-28-13-11-27(30,12-14-28)16-20-8-4-3-5-9-20/h3-5,8-9,15,19,21-22,24,30H,6-7,10-14,16-18H2,1-2H3/p+1 1144.0;696.0;2132.0;1392.0;1756.0;1308.0;1308.0 2 45.033:[C]([C])[O];71.0865:[C]([C][C])[C][C];81.0707:[C]([C])([C])[C]=[C][C];85.1003:[C][C][C][C]([C])[C];95.0844:[C]1[C][C][C]([C])[C][C]1;239.1497:[C]1[C]C([C][C][N+]1[C][C]2[C]([C])[C]([C])OC2=O)([C])[O];373.3065:[C]1[C][C]C2([C])[C][C]([C]([C]=C2[C]1[C])[C][C][N+]3[C][C]C([C][C]3)([C]c([c][c])[c])[O])[O] 424.28462049609 CNP0060376 C27H38NO3+ 45.033:[C2H3O+H]+H+;71.0865:[C5H10]+H+;81.0707:[C6H8]+H+;85.1003:[C6H11+H]+H+;95.0844:[C7H10]+H+;239.1497:[C13H20NO3]+H+;373.3065:[C24H36NO2+2H]+H+ UHFFFAOYSA NGFMXGRTLRTGJZ 108.15245928410268 45.033_358.0;71.0865_466.2;81.0707_341.3;85.1003_524.5;95.0844_349.7;239.1497_799.2;373.3065_349.7 7 20 1289 1289_CNP0060376 0.3305961795200218 0.3302320356690762 InChI=1S/C25H36N4O2/c1-28(18-20-8-4-2-5-9-20)25(30)15-21-10-11-26-17-22(21)14-23-16-24(31-27-23)19-29-12-6-3-7-13-29/h2,4-5,8-9,16,21-22,26H,3,6-7,10-15,17-19H2,1H3 853.0;610.0;1729.0;1091.0;1803.0;1761.0 2 45.033:[C]([C])=O;71.0865:[C]([C][C][C])[C];81.0707:[c]([c])c([c][c])[C];133.0842:[c]1[c][c][c]c([c]1)[C]N([C])[C];239.1497:[C]1[C][C]([C]C(N([C])[C])=O)[C]([C]c([c])no)[C][N]1;309.2026:[c]1[c][c][c]c([c]1)[C]N([C])C([C][C]2[C][C][N][C][C]2[C][c][c][c][C])=O 424.283826392 CNP0013367 C25H36N4O2 45.033:[C2H2O+2H]+H+;71.0865:[C5H10]+H+;81.0707:[C6H6+2H]+H+;133.0842:[C9H10N]+H+;239.1497:[C12H19N3O2+H]+H+;309.2026:[C20H26N2O-H]+ UHFFFAOYSA CDAJNUUQIPMYQD 107.85740371365652 45.033_358.0;71.0865_466.2;81.0707_341.3;133.0842_632.7;239.1497_799.2;309.2026_557.8 6 20 1289 1289_CNP0013367 0.20456762572810724 0.3195704924420932 InChI=1S/C24H40O6/c1-16-21(28)13-24(5)20(14-25)7-6-8-22(24)23(16,4)11-9-19(15-30-18(3)27)10-12-29-17(2)26/h7,16,19,21-22,25,28H,6,8-15H2,1-5H3 460.0;1144.0;1244.0;1144.0;448.0;1144.0;908.0;1044.0 2 45.033:[C]([C])=O;71.0865:[C]([C])[C]([C])[C];81.0707:[C]([C])[C]([C])[C][C];85.1003:[C]([C])[C]([C])[C][C];89.06:[C]([C])OC([C])=O;95.0844:[C]=1[C][C][C][C]([C])[C]1;133.0842:[C]([C][C][C]OC([C])=O)[O];309.2026:[C]=1[C][C][C]([C]([C])[C][C][C][C]OC([C])=O)C([C])([C][C][O])C1[C][O] 424.282489 CNP0232095 C24H40O6 45.033:[C2H3O+H]+H+;71.0865:[C5H9+H]+H+;81.0707:[C6H11-2H]+;85.1003:[C6H11+H]+H+;89.06:[C4H7O2+H]+H+;95.0844:[C7H9+H]+H+;133.0842:[C6H10O3+2H]+H+;309.2026:[C18H29O4]+ UHFFFAOYSA YKWCXQIXDCCPFA 104.3752267961038 45.033_358.0;71.0865_466.2;81.0707_341.3;85.1003_524.5;89.06_466.2;95.0844_349.7;133.0842_632.7;309.2026_557.8 8 20 1289 1289_CNP0232095 0.8386621848360836 0.3082746986839264 InChI=1S/C24H40O6/c1-12(4-7-21(29)30)15-5-6-16-22-17(11-20(28)24(15,16)3)23(2)13(9-18(22)26)8-14(25)10-19(23)27/h12-20,22,25-28H,4-11H2,1-3H3,(H,29,30) 696.0;1144.0;1044.0;1144.0;696.0;1144.0;696.0 2 45.033:[C]([C])[O];71.0865:[C][C][C][C][C];81.0707:[C]1[C][C][C]([C])[C]1;85.1003:[C][C][C][C]([C])[C];89.06:[C]([C])([C][C][O])[O];95.0844:[C][C][C][C]([C])[C][C];309.2026:[C]1[C][C]C2([C])[C]1[C]3[C]([C][C]2[O])[C]4[C]([C][C]([C][C]4[O])[O])[C][C]3[O] 424.282489 CNP0335256 C24H40O6 45.033:[C2H4O]+H+;71.0865:[C5H9+H]+H+;81.0707:[C6H9]+;85.1003:[C6H11+H]+H+;89.06:[C4H8O2]+H+;95.0844:[C7H12-H]+;309.2026:[C18H28O4]+H+ UHFFFAOYSA UYVVLXVBEQAATF 100.68589670075932 45.033_358.0;71.0865_466.2;81.0707_341.3;85.1003_524.5;89.06_466.2;95.0844_349.7;309.2026_557.8 7 20 1289 1289_CNP0335256 0.32285529690820003 0.3059523541219697 InChI=1S/C24H40O6/c1-13(3-6-21(29)30)16-4-5-17-22-18(11-20(28)23(16,17)2)24(12-25)8-7-15(26)9-14(24)10-19(22)27/h13-20,22,25-28H,3-12H2,1-2H3,(H,29,30) 696.0;1144.0;1044.0;1144.0;896.0;1144.0;696.0 2 45.033:[C]([C])[O];71.0865:[C][C][C][C][C];81.0707:[C]1[C][C][C]([C])[C]1;85.1003:[C][C][C][C]([C])[C];89.06:[C]([C][C])C(=O)[O];95.0844:[C][C][C][C]([C])[C][C];309.2026:[C]1[C][C][C]2[C]1[C]3[C]([C][C]2[O])C4([C][C][C]([C][C]4[C][C]3[O])[O])[C][O] 424.282489 CNP0310289 C24H40O6 45.033:[C2H4O]+H+;71.0865:[C5H9+H]+H+;81.0707:[C6H9]+;85.1003:[C6H11+H]+H+;89.06:[C4H6O2+2H]+H+;95.0844:[C7H12-H]+;309.2026:[C18H28O4]+H+ UHFFFAOYSA RFSKRKUKTCLIAV 99.92739350323129 45.033_358.0;71.0865_466.2;81.0707_341.3;85.1003_524.5;89.06_466.2;95.0844_349.7;309.2026_557.8 7 20 1289 1289_CNP0310289 0.324439434246639 0.3021732696799589 InChI=1S/C25H36N4O2/c1-16(2)21-13-19(14-24-27-22-6-5-17(3)11-23(22)28-24)18(4)12-20(21)15-26-25(30)29-7-9-31-10-8-29/h5-6,11-12,16,19-21H,7-10,13-15H2,1-4H3,(H,26,30)(H,27,28) 665.0;696.0;1044.0;1101.0;1201.0;448.0;696.0 2 45.033:[C]([C])[O];71.0865:[C]([C])([C])[C][C];81.0707:C([C])(=[C])[C]([C])[C];85.1003:[C]([C])([C])[C][C][C];95.0844:[C]([C])([C])[C]([C])[C][C];133.0842:[c]1[c]c([C])[c]c2c1n[c]n2;239.1497:[c]1[c]c([C])[c]c2c1nc([C][C]3[C][C][C][C]=C3[C])n2 424.283826392 CNP0394155 C25H36N4O2 45.033:[C2H4O]+H+;71.0865:[C5H10]+H+;81.0707:[C6H9]+;85.1003:[C6H11+H]+H+;95.0844:[C7H13-2H]+;133.0842:[C8H7N2+H]+H+;239.1497:[C16H18N2]+H+ UHFFFAOYSA RXZLOVVFNFNQRS 98.6931030882989 45.033_358.0;71.0865_466.2;81.0707_341.3;85.1003_524.5;95.0844_349.7;133.0842_632.7;239.1497_799.2 7 20 1289 1289_CNP0394155 0.20096622745525206 0.2714796012904755 InChI=1S/C24H40O6/c1-5-16-17(21-20(16)15(2)12-18(25)22(21)28)10-8-6-7-9-11-23(3)14-24(4,30-29-23)13-19(26)27/h12,16-18,20-22,25,28H,5-11,13-14H2,1-4H3,(H,26,27) 942.0;696.0;1044.0;696.0;1156.0;1044.0;1044.0 2 45.033:[C]([C])[O];71.0865:[C]([C][C])[C][C];81.0707:[C]([C])[C]1[C][C][C]1;85.1003:[C]([C][C][C])[C][C];89.06:[C]([C])[C]([C])O[O];95.0844:[C]([C])[C]1[C]([C])[C][C]1;309.2026:[C]([C][C][C][C]1[C]([C])[C][C]1)[C][C]C2([C])[C]C([C])([C]C(=O)[O])OO2 424.282489 CNP0429006 C24H40O6 45.033:[C2H3O+H]+H+;71.0865:[C5H10]+H+;81.0707:[C6H9]+;85.1003:[C6H12]+H+;89.06:[C4H7O2+H]+H+;95.0844:[C7H11]+;309.2026:[C18H29O4]+ UHFFFAOYSA GBWFDFFKYJELLQ 88.66821444831521 45.033_358.0;71.0865_466.2;81.0707_341.3;85.1003_524.5;89.06_466.2;95.0844_349.7;309.2026_557.8 7 20 1289 1289_CNP0429006 0.317588834193895 0.2561747459311717 InChI=1S/C25H36N4O2/c1-29(23-10-6-3-7-11-23)18-24-16-22(28-31-24)14-20-17-26-13-12-19(20)15-25(30)27-21-8-4-2-5-9-21/h3,6-7,10-11,16,19-21,26H,2,4-5,8-9,12-15,17-18H2,1H3,(H,27,30) 1061.0;696.0;405.0;1256.0;1201.0;2151.0 2 45.033:[C]([C])[O];71.0865:[C]([C][C][C])[C];85.1003:[C]1[C][C][C][C][C]1;133.0842:[C]1[C][C][C][C]([C]1)N=[C][C][C];197.079:[c]1[c][c][c]c([c]1)[N][C]c2[c]c([C][C])no2;239.1497:[C]([C])[C]N=C([C][C]1[C][C][N][C][C]1[C][c]no)[O] 424.283826392 CNP0013347 C25H36N4O2 45.033:[C2H3O+H]+H+;71.0865:[C5H10]+H+;85.1003:[C6H11+H]+H+;133.0842:[C9H13N-2H]+;197.079:[C12H11N2O-2H]+;239.1497:[C12H19N3O2+H]+H+ UHFFFAOYSA OVTGYPATEDXVAX 83.66948087625877 45.033_358.0;71.0865_466.2;85.1003_524.5;133.0842_632.7;197.079_466.2;239.1497_799.2 6 20 1289 1289_CNP0013347 0.1655863027656007 0.2537695068127818 InChI=1S/C25H36N4O2/c1-17(2)23-13-21(14-24-27-28-25(31-24)20-4-8-26-9-5-20)18(3)12-22(23)15-29-10-6-19(16-30)7-11-29/h4-5,8-9,12,17,19,21-23,30H,6-7,10-11,13-16H2,1-3H3 696.0;696.0;1044.0;1101.0;1201.0;1918.0;2096.0 2 45.033:[C][C][O];71.0865:[C]([C])([C])[C][C];81.0707:C([C])(=[C])[C]([C])[C];85.1003:[C]([C])([C])[C][C][C];95.0844:[C]([C])([C])[C]([C])[C][C];197.079:[c]1[c]c([c][c]n1)-c([n])o[c][C][C]C([C])=[C];309.2026:[c]1[c]c([c][c]n1)-[c]nn[c][C][C]2[C][C]([C]([C])[C])[C]([C]=C2[C])[C][N] 424.283826392 CNP0015789 C25H36N4O2 45.033:[C2H4O]+H+;71.0865:[C5H10]+H+;81.0707:[C6H9]+;85.1003:[C6H11+H]+H+;95.0844:[C7H13-2H]+;197.079:[C12H11N2O-2H]+;309.2026:[C19H24N4]+H+ UHFFFAOYSA LVCGIHKLZJSKIK 82.88390340769354 45.033_358.0;71.0865_466.2;81.0707_341.3;85.1003_524.5;95.0844_349.7;197.079_466.2;309.2026_557.8 7 20 1289 1289_CNP0015789 0.16902376585389048 0.2471681306698671 InChI=1S/C24H40O6/c1-23-9-8-17-22(16(23)7-6-15(23)18(26)4-3-5-21(29)30)19(27)11-13-10-14(25)12-20(28)24(13,17)2/h13-20,22,25-28H,3-12H2,1-2H3,(H,29,30) 696.0;1044.0;448.0;1044.0;1044.0 2 45.033:[C]([C])[O];81.0707:[C]1[C][C][C]([C])[C]1;89.06:[C][C][C]C(=O)[O];95.0844:[C]1[C][C]C([C])([C])[C]1;309.2026:[C]1[C][C]2[C]([C]C1([C])[C][C][O])[C]([C][C]3[C][C]([C][C](C32[C])[O])[O])[O] 424.282489 CNP0001614 C24H40O6 45.033:[C2H4O]+H+;81.0707:[C6H9]+;89.06:[C4H7O2+H]+H+;95.0844:[C7H11]+;309.2026:[C18H29O4]+ UHFFFAOYSA TVLHFFLEOSSHFT 80.72782157792959 45.033_358.0;81.0707_341.3;89.06_466.2;95.0844_349.7;309.2026_557.8 5 20 1289 1289_CNP0001614 0.28621372510855975 0.2429815266841287 InChI=1S/C31H36O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31(32)4-2/h1-2,5-6,29-32H,7-9,12-14,17-19,24-28H2 1060.0;696.0;448.0;896.0;448.0;796.0 2 45.033:[C]([C])[O];71.0865:[C]([C])[C][C][C];81.0707:C(#[C])[C]=[C][C][C];85.1003:[C]([C])[C][C][C]=[C];95.0844:C(#[C])[C]=[C][C][C][C];239.1497:C(#[C])[C][C][C]C#CC#C[C][C][C][C][C][C]=[C][C][O] 424.276615772 CNP0428751 C31H36O 45.033:[C2H3O+H]+H+;71.0865:[C5H10]+H+;81.0707:[C6H7+H]+H+;85.1003:[C6H10+2H]+H+;95.0844:[C7H9+H]+H+;239.1497:[C17H20O-H]+ UHFFFAOYSA FLQGXXINLXLPNA 79.36043081172456 45.033_358.0;71.0865_466.2;81.0707_341.3;85.1003_524.5;95.0844_349.7;239.1497_799.2 6 20 1289 1289_CNP0428751 0.1889915480790894 0.2224652801371907 InChI=1S/C24H40O6/c1-12(18(26)11-21(29)30)15-4-5-16-22-17(10-20(28)24(15,16)3)23(2)7-6-14(25)8-13(23)9-19(22)27/h12-20,22,25-28H,4-11H2,1-3H3,(H,29,30) 696.0;1144.0;1044.0;1592.0;1056.0;1392.0 2 45.033:[C]([C])[O];71.0865:[C][C][C][C][C];81.0707:[C]1[C][C][C]([C])[C]1;85.1003:[C]([C])([C])[C]([C])[C];95.0844:[C]1[C][C][C][C][C]1[C];309.2026:[C]([C])([C]([C])C1([C])[C]([C])[C][C]([C][C]1[O])[C]([C])[C])[C]([C]C(=O)[O])[O] 424.282489 CNP0220366 C24H40O6 45.033:[C2H4O]+H+;71.0865:[C5H9+H]+H+;81.0707:[C6H9]+;85.1003:[C6H10+2H]+H+;95.0844:[C7H10]+H+;309.2026:[C18H29O4]+ UHFFFAOYSA TYSUYXNPZGYIGQ 72.65959973693609 45.033_358.0;71.0865_466.2;81.0707_341.3;85.1003_524.5;95.0844_349.7;309.2026_557.8 6 20 1289 1289_CNP0220366 0.275753154902009 1.0 InChI=1S/C37H64N4O5/c1-4-6-8-11-26-14-15-28(33(42)19-26)12-9-7-10-13-32(36(44)45)34(43)21-31(25-39-3)37(46)22-29(30(23-37)24-40-5-2)18-27-16-17-41-35(38)20-27/h14-17,20,26,28-34,39-40,42-43,46H,4-13,18-19,21-25H2,1-3H3,(H2,38,41)(H,44,45) 796.0;696.0;696.0;896.0;1044.0;796.0;896.0;305.0;796.0;796.0;1044.0 2 83.0846:[C]([C])[C][C][C][C];85.1012:[C]([C])[C][C][C][C];87.0426:[C]([C])[C]C(=O)[O];89.0602:[C]([C])[C]C(=O)[O];95.0861:[C]([C])[C][C][C][C]=[C];97.0999:[C]([C])[C][C][C][C][C];117.0904:[C][C][C][C][C]C(=O)[O];133.0847:[c]1[c]c([C][C][C])[c]c(=[N])n1;143.0702:[C]([C])[C][C]([C]([C])[O])C(=O)[O];177.113:[c]1[c]c([C][C][C][C]([C])[O])[c]c(=[N])n1;601.455:[C]([C])[C][C][C][C]1[C]=[C][C]([C][C][C][C][C][C]([C]([C][C]([C][N][C])C2([C][C]([C]c3[c][c]nc([c]3)=[N])[C]([C]2)[C])[O])[O])C(=O)[O])[C]([C]1)[O] 644.4876711479999 CNP0024549 C37H64N4O5 83.0846:[C6H12-H]+;85.1012:[C6H12]+H+;87.0426:[C4H6O2]+H+;89.0602:[C4H6O2+2H]+H+;95.0861:[C7H11]+;97.0999:[C7H14-H]+;117.0904:[C6H10O2+2H]+H+;133.0847:[C8H10N2-H]+;143.0702:[C7H12O3-H]+;177.113:[C10H13N2O]+;601.455:[C35H58N3O5]+H+ UHFFFAOYSA YGFHUDRQPPYWTP 130.73044562715202 83.0846_328.2;85.1012_342.5;87.0426_195.0;89.0602_951.4;95.0861_461.4;97.0999_328.2;117.0904_285.4;133.0847_618.4;143.0702_271.2;177.113_290.2;601.455_190.3 11 24 1802 1802_CNP0024549 0.8516541196821845 0.8769189765489206 InChI=1S/C43H64O4/c1-9-38(3)23-17-32-30(26-38)13-15-34-40(5,19-11-21-42(32,34)7)28-46-36(44)25-37(45)47-29-41(6)20-12-22-43(8)33-18-24-39(4,10-2)27-31(33)14-16-35(41)43/h9-10,13-14,32-35H,1-2,11-12,15-29H2,3-8H3 696.0;1156.0;1144.0;460.0;796.0;696.0;1091.0;1156.0;1244.0 2 83.0846:[C](=[C])C([C])([C])[C];85.1012:[C]([C][C])[C]([C])[C];87.0426:[C]([C])[C]O[C]=O;95.0861:[C](=[C])C([C])([C][C])[C];97.0999:[C](=[C])C([C])([C][C])[C];143.0702:C([C][C]=O)(=O)O[C][C]([C])[C];197.077:[C]([C][C])[C]([C])[C]OC([C]C(=O)O[C])=O;375.2566:[C](=[C])C1([C])[C][C][C]2C(=[C][C][C]3C([C])([C][C][C]C23[C])[C]OC([C]C(=O)[O])=O)[C]1;601.455:[C](=[C])C1([C])[C][C][C]2C(=[C][C][C]3C([C])([C][C][C]C23[C])[C]OC([C][C]O[C]C4([C])[C][C][C]C5([C])[C]6[C][C][C]([C])[C]C6=[C][C][C]45)=O)[C]1 644.4804605279999 CNP0157623 C43H64O4 83.0846:[C6H10]+H+;85.1012:[C6H11+H]+H+;87.0426:[C4H5O2+H]+H+;95.0861:[C7H12-H]+;97.0999:[C7H12]+H+;143.0702:[C7H9O3+H]+H+;197.077:[C10H15O4-2H]+;375.2566:[C23H33O4+H]+H+;601.455:[C41H61O3]+ UHFFFAOYSA LMGJXMFXAVSBGN 114.64000858314648 83.0846_328.2;85.1012_342.5;87.0426_195.0;95.0861_461.4;97.0999_328.2;143.0702_271.2;197.077_294.9;375.2566_285.4;601.455_190.3 9 24 1802 1802_CNP0157623 1.0 0.8706818009781885 InChI=1S/C43H64O4/c1-9-38(3)23-17-32-30(26-38)13-15-34-40(5,19-11-21-42(32,34)7)28-46-36(44)25-37(45)47-29-41(6)20-12-22-43(8)33-18-24-39(4,10-2)27-31(33)14-16-35(41)43/h9-10,17-18,30-31,34-35H,1-2,11-16,19-29H2,3-8H3 696.0;1156.0;1144.0;460.0;960.0;1060.0;1091.0;1156.0;1244.0 2 83.0846:[C](=[C])C([C])([C])[C];85.1012:[C]([C][C])[C]([C])[C];87.0426:[C]([C])[C]O[C]=O;95.0861:[C](=[C])C([C])([C][C])[C];97.0999:[C](=[C])C([C])([C][C])[C];143.0702:C([C][C]=O)(=O)O[C][C]([C])[C];197.077:[C]([C][C])[C]([C])[C]OC([C]C(=O)O[C])=O;375.2566:[C](=[C])C1([C])[C][C]=C2[C]([C][C][C]3C([C])([C][C][C]C23[C])[C]OC([C]C(=O)[O])=O)[C]1;601.455:[C](=[C])C1([C])[C][C]=C2[C]([C][C][C]3C([C])([C][C][C]C23[C])[C]OC([C][C]O[C]C4([C])[C][C][C]C5([C])C6=[C][C][C]([C])[C][C]6[C][C][C]45)=O)[C]1 644.4804605279999 CNP0365052 C43H64O4 83.0846:[C6H10]+H+;85.1012:[C6H11+H]+H+;87.0426:[C4H5O2+H]+H+;95.0861:[C7H11]+;97.0999:[C7H11+H]+H+;143.0702:[C7H9O3+H]+H+;197.077:[C10H15O4-2H]+;375.2566:[C23H33O4+H]+H+;601.455:[C41H61O3]+ UHFFFAOYSA JLHZSURRFCCNFM 113.82461984132986 83.0846_328.2;85.1012_342.5;87.0426_195.0;95.0861_461.4;97.0999_328.2;143.0702_271.2;197.077_294.9;375.2566_285.4;601.455_190.3 9 24 1802 1802_CNP0365052 0.9919788289829575 0.8331595974346122 InChI=1S/C43H64O4/c1-9-42(23-17-32-30(26-42)13-15-34-38(3,4)19-11-21-40(32,34)7)28-46-36(44)25-37(45)47-29-43(10-2)24-18-33-31(27-43)14-16-35-39(5,6)20-12-22-41(33,35)8/h9-10,13-14,32-35H,1-2,11-12,15-29H2,3-8H3 796.0;696.0;460.0;1056.0;1156.0;1091.0;1044.0 2 83.0846:[C]([C][C])[C]([C])[C];85.1012:[C]([C][C])[C]([C])[C];95.0861:[C](=[C])C([C][C])([C])[C];97.0999:[C](=[C])C([C][C])([C])[C];197.077:[C](=[C])C([C])([C])[C]OC([C]C(=O)O[C])=O;375.2566:[C](=[C])C1([C][C][C]2C(=[C][C][C]3C([C])([C])[C][C][C]C23[C])[C]1)[C]OC([C]C(=O)[O])=O;601.455:[C](=[C])C1([C][C][C]2C(=[C][C][C]3C([C])([C])[C][C][C]C23[C])[C]1)[C]OC([C][C]O[C][C]4[C][C][C]5C(=[C][C][C]6C([C])([C])[C][C][C]C56[C])[C]4)=O 644.4804605279999 CNP0197782 C43H64O4 83.0846:[C6H12-H]+;85.1012:[C6H12]+H+;95.0861:[C7H11]+;97.0999:[C7H11+H]+H+;197.077:[C10H13O4]+;375.2566:[C23H33O4+H]+H+;601.455:[C41H61O3]+ UHFFFAOYSA LGRYQSRPIGMPCZ 108.91932545116543 83.0846_328.2;85.1012_342.5;95.0861_461.4;97.0999_328.2;197.077_294.9;375.2566_285.4;601.455_190.3 7 24 1802 1802_CNP0197782 0.9717302789168842 0.8146786887157664 InChI=1S/C43H64O4/c1-36-17-9-32-40(5)15-7-13-38(3,30(40)11-19-42(32,26-36)23-21-36)28-46-34(44)25-35(45)47-29-39(4)14-8-16-41(6)31(39)12-20-43-24-22-37(2,27-43)18-10-33(41)43/h21-24,30-33H,7-20,25-29H2,1-6H3 1056.0;1156.0;1144.0;460.0;1392.0;1392.0;1439.0;1156.0;1244.0 2 83.0846:[C]([C][C])[C]([C])[C];85.1012:[C]([C][C])[C]([C])[C];87.0426:[C]([C])[C]O[C]=O;95.0861:[C]([C])C([C])([C]=[C])[C];97.0999:[C]([C])[C]([C])[C][C][C];143.0702:C([C][C]=O)(=O)O[C][C]([C])[C];197.077:[C]([C][C])[C]([C])[C]OC([C]C(=O)O[C])=O;375.2566:[C]1[C][C]C2([C])[C]([C][C]C34[C]=[C]C([C])([C][C][C]23)[C]4)C1([C])[C]OC([C]C(=O)[O])=O;601.455:[C]1[C][C]C2([C])[C]([C][C]C34[C]=[C]C([C])([C][C][C]23)[C]4)C1([C])[C]OC([C][C]O[C]C([C])([C])[C]5[C][C]C67[C]=[C]C([C])([C][C][C]6[C]5[C])[C]7)=O 644.4804605279999 CNP0142829 C43H64O4 83.0846:[C6H11]+;85.1012:[C6H11+H]+H+;87.0426:[C4H5O2+H]+H+;95.0861:[C7H11]+;97.0999:[C7H12]+H+;143.0702:[C7H9O3+H]+H+;197.077:[C10H15O4-2H]+;375.2566:[C23H33O4+H]+H+;601.455:[C41H60O3]+H+ UHFFFAOYSA YSKDTUNRKSSWKE 106.50330801875602 83.0846_328.2;85.1012_342.5;87.0426_195.0;95.0861_461.4;97.0999_328.2;143.0702_271.2;197.077_294.9;375.2566_285.4;601.455_190.3 9 24 1802 1802_CNP0142829 0.9237908716263117 0.7166465020426529 InChI=1S/C43H64O4/c1-26-24-42-21-15-30-38(3,4)17-9-19-40(30,7)32(42)13-11-28(26)36(42)46-34(44)23-35(45)47-37-29-12-14-33-41(8)20-10-18-39(5,6)31(41)16-22-43(33,37)25-27(29)2/h28-33,36-37H,1-2,9-25H2,3-8H3 796.0;696.0;460.0;1392.0;1392.0;1439.0 2 83.0846:[C]([C][C])[C]([C])[C];85.1012:[C]([C][C])[C]([C])[C];95.0861:[C]([C][C]C(=[C])[C])[C];97.0999:[C][C][C]C([C])([C])[C];375.2566:[C]1[C][C]2C(=[C])[C]C3([C][C][C]4C([C])([C])[C][C][C]C4([C])[C]13)[C]2OC([C]C(=O)[O])=O;601.455:[C]1[C][C]2C(=[C])[C]C3([C][C][C](C([C])([C])[C])[C]([C])[C]13)[C]2O[C][C]C(=O)O[C]4[C]5[C][C][C]6C7([C])[C][C][C]C([C])([C])[C]7[C][C]C64[C]C5=[C] 644.4804605279999 CNP0121201 C43H64O4 83.0846:[C6H12-H]+;85.1012:[C6H12]+H+;95.0861:[C7H10]+H+;97.0999:[C7H13]+;375.2566:[C23H33O4+H]+H+;601.455:[C41H60O3]+H+ UHFFFAOYSA CVIBVQWDDDIAHW 93.68751656917571 83.0846_328.2;85.1012_342.5;95.0861_461.4;97.0999_328.2;375.2566_285.4;601.455_190.3 6 24 1802 1802_CNP0121201 0.8568842871003923 0.7166465020426529 InChI=1S/C43H64O4/c1-26-28-11-13-32-40(7)19-9-17-38(3,4)30(40)15-21-42(32,24-28)36(26)46-34(44)23-35(45)47-37-27(2)29-12-14-33-41(8)20-10-18-39(5,6)31(41)16-22-43(33,37)25-29/h28-33,36-37H,1-2,9-25H2,3-8H3 796.0;696.0;460.0;1392.0;1392.0;1439.0 2 83.0846:[C]([C][C])[C]([C])[C];85.1012:[C]([C][C])[C]([C])[C];95.0861:[C]([C][C]([C])[C]=[C])[C];97.0999:[C][C][C]C([C])([C])[C];375.2566:[C]1[C][C]2[C]C3([C][C][C]4C([C])([C])[C][C][C]C4([C])[C]13)[C](C2=[C])OC([C]C(=O)[O])=O;601.455:[C]1[C][C]2[C]C3([C][C][C](C([C])([C])[C])[C]([C])[C]13)[C](C2=[C])O[C][C]C(=O)O[C]4C(=[C])[C]5[C][C][C]6C7([C])[C][C][C]C([C])([C])[C]7[C][C]C64[C]5 644.4804605279999 CNP0313922 C43H64O4 83.0846:[C6H12-H]+;85.1012:[C6H12]+H+;95.0861:[C7H10]+H+;97.0999:[C7H13]+;375.2566:[C23H33O4+H]+H+;601.455:[C41H60O3]+H+ UHFFFAOYSA HBUVYHZBTOWEJR 93.68751656917571 83.0846_328.2;85.1012_342.5;95.0861_461.4;97.0999_328.2;375.2566_285.4;601.455_190.3 6 24 1802 1802_CNP0313922 0.8706851392592743 0.5170403495401644 InChI=1S/C43H64O4/c1-9-15-42-23-28-32(44)21-30-27(14-20-41(8)38(4,5)17-11-19-40(30,41)7)35(28)36(46)43(42)31(24-47-25-42)26-12-13-33-37(2,3)16-10-18-39(33,6)29(26)22-34(43)45/h24,26-27,29-30,33,36,46H,9-23,25H2,1-8H3 796.0;696.0;1392.0;1392.0;796.0 2 83.0846:[C]([C][C])[C]([C])[C];85.1012:[C]([C][C])[C]([C])[C];95.0861:[C]1[C][C][C][C]([C])[C]1;97.0999:[C]([C])C([C])([C])[C][C];601.455:[C]([C])[C]C12[C]C=3C([C][C]4[C]([C][C]C5([C])C([C])([C])[C][C][C]C45[C])C3[C]([C]2C(=[C]O[C]1)[C]6[C][C][C]7C([C])([C])[C][C][C]C7([C])[C]6)[O])=O 644.480460528 CNP0338791 C43H64O4 83.0846:[C6H12-H]+;85.1012:[C6H12]+H+;95.0861:[C7H10]+H+;97.0999:[C7H13]+;601.455:[C41H62O3-H]+ UHFFFAOYSA FWZLIJFZLCYFJX 67.59291530260414 83.0846_328.2;85.1012_342.5;95.0861_461.4;97.0999_328.2;601.455_190.3 5 24 1802 1802_CNP0338791 0.7007303703414135 1.0 InChI=1S/C41H60O3/c1-9-37(6,27(2)3)21-18-28(4)32-19-22-39(8)35-16-15-33-29(5)34(44-36(43)17-12-30-10-13-31(42)14-11-30)20-23-40(33)26-41(35,40)25-24-38(32,39)7/h10-14,17,28-29,32-35,42H,2,9,15-16,18-26H2,1,3-8H3 696.0;696.0;796.0;796.0;696.0;696.0;796.0;348.0;796.0;1492.0;1256.0 2 69.0705:C(=[C])([C])[C][C];81.0697:C(=[C])([C])[C]([C])[C];83.0855:C(=[C])([C])[C]([C])[C];85.101:[C]([C])[C]([C])[C][C];95.0848:C(=[C])([C])C([C])([C])[C];97.102:[C]([C])[C]([C])C(=[C])[C];109.0999:[C]([C])C([C])([C])C(=[C])[C];133.1004:[C]1[C][C]C2([C])[C]C2([C][C])[C]1;159.116:[C]1[C][C]2[C]([C])[C][C][C]C32[C][C]3[C]1;369.3493:[C]([C])C([C])([C][C][C]([C])[C]1[C][C]C2([C])[C]3[C][C][C][C]4[C]C34[C][C]C12[C])C(=[C])[C];370.3578:[C]([C])C([C])([C][C][C]([C])[C]1[C][C]C2([C])[C]3[C][C][C][C]4[C]C34[C][C]C12[C])C(=[C])[C] 600.45424578 CNP0196739 C41H60O3 69.0705:[C5H8]+H+;81.0697:[C6H10-H]+;83.0855:[C6H10]+H+;85.101:[C6H12]+H+;95.0848:[C7H12-H]+;97.102:[C7H13]+;109.0999:[C8H14-H]+;133.1004:[C10H14-H]+;159.116:[C12H17-2H]+;369.3493:[C27H44]+H+;370.3578:[C27H44+H]+H+ UHFFFAOYSA LXVXTMHMMKQUMB 102.38487217583264 69.0705_277.5;81.0697_421.8;83.0855_444.0;85.101_777.0;95.0848_305.3;97.102_777.0;109.0999_294.2;133.1004_272.0;159.116_255.3;369.3493_249.8;370.3578_260.8 11 20 1806 1806_CNP0196739 1.0 0.967524294096429 InChI=1S/C41H60O3/c1-9-30(27(2)3)14-10-28(4)32-20-22-39(8)34-18-17-33-37(5,6)35(44-36(43)19-13-29-11-15-31(42)16-12-29)21-23-40(33)26-41(34,40)25-24-38(32,39)7/h11-13,15-16,19,28,30,32-35,42H,2,9-10,14,17-18,20-26H2,1,3-8H3 696.0;696.0;796.0;796.0;348.0;448.0;796.0;348.0;796.0;1492.0 2 69.0705:C(=[C])([C])[C][C];81.0697:C(=[C])([C])[C]([C])[C];83.0855:[C]([C])[C]C(=[C])[C];85.101:[C]([C])[C]C(=[C])[C];95.0848:[C]([C])[C]([C])C(=[C])[C];97.102:[C]([C])[C]([C])C(=[C])[C];109.0999:[C]([C][C][C])[C]C(=[C])[C];133.1004:[C]1[C][C]C2([C])[C]C2([C][C])[C]1;369.3493:[C]([C])[C]([C][C][C]([C])[C]1[C][C]C2([C])[C]3[C][C][C]C4([C])[C]C34[C][C]C12[C])C(=[C])[C];370.3578:[C]([C])[C]([C][C][C]([C])[C]1[C][C]C2([C])[C]3[C][C][C]C4([C])[C]C34[C][C]C12[C])C(=[C])[C] 600.45424578 CNP0279760 C41H60O3 69.0705:[C5H8]+H+;81.0697:[C6H10-H]+;83.0855:[C6H11]+;85.101:[C6H11+H]+H+;95.0848:[C7H12-H]+;97.102:[C7H13]+;109.0999:[C8H14-H]+;133.1004:[C10H14-H]+;369.3493:[C27H44]+H+;370.3578:[C27H44+H]+H+ UHFFFAOYSA FYKIVCLHGPMFLO 99.0598511780756 69.0705_277.5;81.0697_421.8;83.0855_444.0;85.101_777.0;95.0848_305.3;97.102_777.0;109.0999_294.2;133.1004_272.0;369.3493_249.8;370.3578_260.8 10 20 1806 1806_CNP0279760 0.9766363156667311 0.8994920678862393 InChI=1S/C41H60O3/c1-26(2)29-17-20-38(6)23-24-40(8)30(36(29)38)13-15-33-39(7)21-19-34(37(4,5)32(39)18-22-41(33,40)9)44-35(42)16-12-28-11-14-31(43-10)27(3)25-28/h11-12,14,16,25,29-30,32-34,36H,1,13,15,17-24H2,2-10H3 696.0;696.0;796.0;796.0;696.0;1156.0;1044.0;1144.0;1044.0;1244.0 2 69.0705:C(=[C])([C])[C][C];81.0697:[C][C][C]C(=[C])[C];83.0855:[C][C][C]C(=[C])[C];85.101:[C][C][C][C]([C])[C];95.0848:[C]1[C][C][C]C1([C])[C];97.102:[C]1[C][C][C]C1([C])[C];109.0999:[C]1[C][C][C]C1([C])[C][C];133.1004:[C]1[C][C]([C]=[C])[C]C1([C])[C][C];369.3493:[C]1[C][C]2[C]3[C]([C][C]C3([C])[C][C]C2([C])C4([C])[C][C][C]([C]([C])[C])[C]([C])[C]14)C(=[C])[C];370.3578:[C]1[C][C]2[C]3[C]([C][C]C3([C])[C][C]C2([C])C4([C])[C][C][C]([C]([C])[C])[C]([C])[C]14)C(=[C])[C] 600.45424578 CNP0305530 C41H60O3 69.0705:[C5H8]+H+;81.0697:[C6H10-H]+;83.0855:[C6H10]+H+;85.101:[C6H11+H]+H+;95.0848:[C7H11]+;97.102:[C7H11+H]+H+;109.0999:[C8H13]+;133.1004:[C10H15-2H]+;369.3493:[C27H44]+H+;370.3578:[C27H44+H]+H+ UHFFFAOYSA VSWULNDCAAEDOB 92.09438039370798 69.0705_277.5;81.0697_421.8;83.0855_444.0;85.101_777.0;95.0848_305.3;97.102_777.0;109.0999_294.2;133.1004_272.0;369.3493_249.8;370.3578_260.8 10 20 1806 1806_CNP0305530 0.8754629177733986 0.660843837762083 InChI=1S/C36H60N2O5/c1-7-38-24-28(4)14-9-12-27(3)13-10-15-30(26-43-8-2)32-18-20-36(34(32)41)33(16-11-23-39)31(29(5)25-40)17-19-35(36,42)21-22-37-6/h10,13-15,25,32-34,37-39,41-42H,3,7-9,11-12,16-24,26H2,1-2,4-6H3 653.0;696.0;653.0;1160.0;853.0;696.0;896.0;653.0;1508.0;753.0;1492.0 2 69.0705:[C]([C])=C([C])[C];81.0697:[C]([C])C(=[C])[C]=[C];83.0855:[C][C][C]=C([C])[C];85.101:[C][C][C]=C([C])[C];95.0848:[C]([C][C]=[C][C])[C]=[C];97.102:[C]([C][C]=[C][C])[C]=[C];109.0999:[C]([C][C]=C([C])[C])[C]=[C];117.0926:[C]([C])O[C][C][C][C][O];133.1004:[C]([C][C]=C([C])[C])C(=[C])[C]=[C];159.116:[C]([C])[C]([C][O])[C]([C][C][N][C])[O];383.3123:[C]([C])O[C][C][C]1[C][C]C2([C]([C][C][C][O])C([C][C]C2([C][C][N][C])[O])=[C][C])[C]1[O] 600.45022302 CNP0354768 C36H60N2O5 69.0705:[C5H8]+H+;81.0697:[C6H8]+H+;83.0855:[C6H10]+H+;85.101:[C6H10+2H]+H+;95.0848:[C7H10]+H+;97.102:[C7H10+2H]+H+;109.0999:[C8H12]+H+;117.0926:[C6H10O2+2H]+H+;133.1004:[C10H14-H]+;159.116:[C8H15NO2+H]+H+;383.3123:[C22H38NO4+2H]+H+ UHFFFAOYSA KOONJTGWWJENFE 67.66041185745755 69.0705_277.5;81.0697_421.8;83.0855_444.0;85.101_777.0;95.0848_305.3;97.102_777.0;109.0999_294.2;117.0926_321.9;133.1004_272.0;159.116_255.3;383.3123_272.0 11 20 1806 1806_CNP0354768 0.7471507361693536 0.5667469107190607 InChI=1S/C41H60O3/c1-32(2)14-8-15-33(3)20-11-23-37(31-42)24-12-21-35(5)18-9-16-34(4)17-10-19-36(6)22-13-28-41(7)29-27-38-30-39(43)25-26-40(38)44-41/h14,17-18,20,22,24-27,29-30,42-43H,8-13,15-16,19,21,23,28,31H2,1-7H3 348.0;1160.0;796.0;348.0;448.0;796.0;696.0;696.0;1256.0 2 69.0705:[C]([C])=C([C])[C];81.0697:[C]([C])C([C])=[C][C];83.0855:[C]([C][C])=C([C])[C];85.101:[C]([C][C])=C([C])[C];95.0848:[C]([C])C([C])=[C][C][C];97.102:[C]([C])C([C])=[C][C][C];109.0999:[C]([C][C]=[C][C])C([C])=[C];133.1004:[C]([C][C][C]([C])[C]=[C])=C([C])[C];369.3493:[C]([C][C]C([C])=[C][C][C][C]=[C][C][C]C([C])=[C][C][C]C([C])=[C][C][C][C][C])=C([C])[C] 600.45424578 CNP0017559 C41H60O3 69.0705:[C5H9]+;81.0697:[C6H10-H]+;83.0855:[C6H11]+;85.101:[C6H11+H]+H+;95.0848:[C7H12-H]+;97.102:[C7H12]+H+;109.0999:[C8H12]+H+;133.1004:[C10H15-2H]+;369.3493:[C27H42+2H]+H+ UHFFFAOYSA IMEHOEUMKPDLBM 58.02631001001906 69.0705_277.5;81.0697_421.8;83.0855_444.0;85.101_777.0;95.0848_305.3;97.102_777.0;109.0999_294.2;133.1004_272.0;369.3493_249.8 9 20 1806 1806_CNP0017559 0.5087352658484956 0.560850282196933 InChI=1S/C40H60N2O2/c1-23(2)39-13-11-29-8-7-12-40(29,22-39)37(5)19-28(14-24(3)32(37)20-39)33-10-9-30-16-27-15-26-17-34(41-21-25(4)43)35(44)18-31(26)36(27)38(30,6)42-33/h11,13-14,25-27,29-31,33-36,41-44H,1,7-10,12,15-22H2,2-6H3 1392.0;1392.0;1101.0;1392.0;1392.0;1592.0;1144.0;796.0;796.0 2 69.0705:[C]([C])[C][C][C];81.0697:[C]([C])[C]([C])[C][C];83.0855:[C][C][C][C][C][C];95.0848:[C]([C])=C([C])[C]([C])[C];97.102:[C]([C])=C([C])[C]([C])[C];109.0999:[C]1[C][C]([C])[C]([C])[N][C]1;133.1004:[C]([C])([C][N][C]([C])[C][O])[O];159.116:[C]1[C][C][C]2[C][C]([C]=[C][C]12)C(=[C])[C];383.3123:[C]1[C][C]2[C][C]3[C][C]4[C][C]([C]([C][C]4[C]3C2([C])[N][C]1C5=[C]C([C])=C([C])[C]([C])[C]5)[O])[N] 600.46547916 CNP0423638 C40H60N2O2 69.0705:[C5H8]+H+;81.0697:[C6H9]+;83.0855:[C6H10]+H+;95.0848:[C7H10]+H+;97.102:[C7H10+2H]+H+;109.0999:[C7H12N-H]+;133.1004:[C6H13NO2+H]+H+;159.116:[C12H16-H]+;383.3123:[C25H37N2O+H]+H+ UHFFFAOYSA XPRQRRNPISYOGJ 57.42258445251265 69.0705_277.5;81.0697_421.8;83.0855_444.0;95.0848_305.3;97.102_777.0;109.0999_294.2;133.1004_272.0;159.116_255.3;383.3123_272.0 9 20 1806 1806_CNP0423638 0.52323157815778 0.4119854736489202 InChI=1S/C41H60O3/c1-33(21-14-23-35(3)25-16-27-37(5)29-18-32-40(7,8)43)19-12-13-20-34(2)22-15-24-36(4)26-17-28-38(6)30-31-39(42)41(9,10)44-11/h12-15,17,19-24,26-28,30-31,43H,16,18,25,29,32H2,1-11H3 696.0;696.0;696.0;808.0;896.0;696.0;696.0;696.0;696.0;696.0 2 69.0705:[C]([C])C([C])=[C];81.0697:[C]=[C][C]=C([C])[C];83.0855:[C]([C])=C([C])[C][C];85.101:[C][C][C][C]([C])[C];89.0591:[C]([C])([C]=O)O[C];95.0848:[C]=[C][C]=C([C])[C][C];97.102:[C]([C])=C([C])[C][C][C];109.0999:[C]([C][C]=[C][C])C([C])=[C];133.1004:[C](=[C])[C]=C([C])[C]=[C][C]=[C][C];159.116:[C](=[C])[C]=C([C])[C]=[C][C]=C([C])[C]=[C] 600.45424578 CNP0347829 C41H60O3 69.0705:[C5H8]+H+;81.0697:[C6H8]+H+;83.0855:[C6H10]+H+;85.101:[C6H11+H]+H+;89.0591:[C4H6O2+2H]+H+;95.0848:[C7H10]+H+;97.102:[C7H12]+H+;109.0999:[C8H12]+H+;133.1004:[C10H12]+H+;159.116:[C12H14]+H+ UHFFFAOYSA RUIGAJAIJJUKFM 42.18108005784457 69.0705_277.5;81.0697_421.8;83.0855_444.0;85.101_777.0;89.0591_999.0;95.0848_305.3;97.102_777.0;109.0999_294.2;133.1004_272.0;159.116_255.3 10 20 1806 1806_CNP0347829 0.5723297300803184 0.398406256695008 InChI=1S/C41H60O3/c1-33(21-14-23-35(3)24-16-26-37(5)28-18-31-40(7,8)43)19-12-13-20-34(2)22-15-25-36(4)27-17-29-38(6)39(42)30-32-41(9,10)44-11/h12-17,19-27,29,43H,18,28,30-32H2,1-11H3 696.0;696.0;696.0;808.0;696.0;896.0;696.0;896.0;696.0;696.0 2 69.0705:[C]([C])C([C])=[C];81.0697:[C]=[C][C]=C([C])[C];83.0855:[C]([C][C])C([C])=[C];85.101:[C][C][C][C]([C])[C];95.0848:[C]=[C][C]=C([C])[C][C];97.102:[C]=[C][C]=C([C])[C][C];109.0999:[C]=[C][C]=C([C])[C][C][C];117.0926:[C]([C][C]=O)[C]([C])O[C];133.1004:[C](=[C][C]=C([C])[C]=[C])C([C])=[C];159.116:[C](=[C])[C]=C([C])[C]=[C][C]=C([C])[C]=[C] 600.45424578 CNP0189812 C41H60O3 69.0705:[C5H8]+H+;81.0697:[C6H8]+H+;83.0855:[C6H10]+H+;85.101:[C6H11+H]+H+;95.0848:[C7H10]+H+;97.102:[C7H10+2H]+H+;109.0999:[C8H12]+H+;117.0926:[C6H10O2+2H]+H+;133.1004:[C10H12]+H+;159.116:[C12H14]+H+ UHFFFAOYSA GNQGCRSAOCMLSV 40.79077366577037 69.0705_277.5;81.0697_421.8;83.0855_444.0;85.101_777.0;95.0848_305.3;97.102_777.0;109.0999_294.2;117.0926_321.9;133.1004_272.0;159.116_255.3 10 20 1806 1806_CNP0189812 0.6030232766192213 0.2795163734493192 InChI=1S/C40H60N2O2/c1-24(2)28-17-32-25(3)15-31(22-36(32,5)38(21-28)10-7-8-11-38)39-12-9-29-19-30-16-27-18-34(41-23-26(4)43)35(44)20-33(27)40(30,14-13-39)37(29,6)42-39/h13-15,26-30,33-35,41-44H,1,7-12,16-23H2,2-6H3 696.0;796.0;696.0;1044.0;1144.0;1044.0;796.0;1144.0 2 69.0705:C(=[C])([C])[C][C];81.0697:[C]1[C][C][C]([C]1)[C];83.0855:[C]1[C][C][C]([C]1)[C];95.0848:[C]1[C][C][C]([C]1)[C][C];97.102:[C]1[C][C][C]([C]1)[C][C];109.0999:[C]1[C][C][C]([C]1)[C][C][C];133.1004:[C]([C])([C][N][C]([C])[C][O])[O];159.116:[C]1[C][C]2[C][C][C]3[C]=[C][C]1[N]C23[C] 600.46547916 CNP0099271 C40H60N2O2 69.0705:[C5H8]+H+;81.0697:[C6H10-H]+;83.0855:[C6H10]+H+;95.0848:[C7H11]+;97.102:[C7H11+H]+H+;109.0999:[C8H13]+;133.1004:[C6H13NO2+H]+H+;159.116:[C11H14N-H]+ UHFFFAOYSA KTJUJWUWKZJLKB 28.61824816666085 69.0705_277.5;81.0697_421.8;83.0855_444.0;95.0848_305.3;97.102_777.0;109.0999_294.2;133.1004_272.0;159.116_255.3 8 20 1806 1806_CNP0099271 0.3159162955993604 1.0 InChI=1S/C39H56O2/c1-26(2)28-18-21-36(5)24-25-38(7)29(34(28)36)15-16-31-37(6)22-20-32(35(3,4)30(37)19-23-39(31,38)8)41-33(40)17-14-27-12-10-9-11-13-27/h9-14,17,28-32,34H,1,15-16,18-25H2,2-8H3 1156.0;1156.0;612.0;1044.0;1144.0;1044.0;696.0;1044.0;908.0;696.0;1044.0 2 57.0695:[C]([C])([C])[C];71.0841:[C]([C])[C]([C])[C];91.0551:[c]1[c][c][c]c([c]1)[C];95.0856:[C]1[C][C][C]C1([C])[C];97.1012:[C]1[C][C][C]C1([C])[C];109.1016:[C]1[C][C][C]C1([C])[C][C];123.1157:[C]1[C][C](C(=[C])[C])[C][C]1[C];161.0652:[c]1[c][c][c]c([c]1)[C]=[C]C(=O)O[C];175.1481:[C]1[C][C]([C]=[C])[C]2[C][C]([C])[C][C]C12[C];313.2743:[C]1[C][C]2[C]3[C][C][C]C3([C])[C][C]C2([C])C4([C])[C][C][C]C([C])([C][C])[C]14;382.3386:[C]1[C][C]2[C]3[C][C][C]C3([C])[C][C]C2([C])C4([C])[C][C][C]5C([C])([C])[C]([C][C]C5([C])[C]14)[O] 556.428031032 CNP0220472 C39H56O2 57.0695:[C4H7+H]+H+;71.0841:[C5H9+H]+H+;91.0551:[C7H6]+H+;95.0856:[C7H11]+;97.1012:[C7H11+H]+H+;109.1016:[C8H13]+;123.1157:[C9H14]+H+;161.0652:[C10H8O2]+H+;175.1481:[C13H19]+;313.2743:[C23H37]+;382.3386:[C27H44O-2H]+ UHFFFAOYSA HHCSYPMWJQHCMZ 129.9045540185897 57.0695_366.3;71.0841_407.9;91.0551_799.2;95.0856_999.0;97.1012_383.0;109.1016_424.6;123.1157_374.6;161.0652_333.0;175.1481_358.0;313.2743_507.8;382.3386_333.0 11 29 1808 1808_CNP0220472 0.9233888399537153 0.998882737491739 InChI=1S/C39H56O2/c1-27(2)13-12-14-28(3)30-21-25-39(8)32-18-19-33-36(4,5)34(41-35(40)20-17-29-15-10-9-11-16-29)23-24-37(33,6)31(32)22-26-38(30,39)7/h9-11,13,15-17,20,28,30,33-34H,12,14,18-19,21-26H2,1-8H3 448.0;448.0;612.0;796.0;696.0;1044.0;796.0;1044.0;1072.0;696.0;1044.0 2 57.0695:C([C])([C])=[C];71.0841:[C]([C])=C([C])[C];91.0551:[c]1[c][c][c]c([c]1)[C];95.0856:[C]([C][C][C][C])=[C][C];97.1012:[C]([C][C][C][C])=[C][C];109.1016:[C]([C][C][C]([C])[C])=[C][C];123.1157:[C]([C][C][C]([C])[C])=C([C])[C];161.0652:[c]1[c][c][c]c([c]1)[C]=[C]C(=O)O[C];175.1481:[C]1[C][C]([C][C])C2([C])[C][C][C]=[C]C12[C];313.2743:[C]([C])[C]([C])[C]1[C][C]C2([C])C=3[C][C][C]([C]([C])[C])[C]([C])C3[C][C]C12[C];382.3386:[C][C][C][C]([C])[C]1[C][C]C2([C])C=3[C][C][C]4C([C])([C])[C]([C][C]C4([C])C3[C][C]C12[C])[O] 556.428031032 CNP0208681 C39H56O2 57.0695:[C4H7+H]+H+;71.0841:[C5H9+H]+H+;91.0551:[C7H6]+H+;95.0856:[C7H12-H]+;97.1012:[C7H12]+H+;109.1016:[C8H13]+;123.1157:[C9H16-H]+;161.0652:[C10H8O2]+H+;175.1481:[C13H19]+;313.2743:[C23H37]+;382.3386:[C27H43O-H]+ UHFFFAOYSA YNUAVCIRODJHRP 129.75941653073235 57.0695_366.3;71.0841_407.9;91.0551_799.2;95.0856_999.0;97.1012_383.0;109.1016_424.6;123.1157_374.6;161.0652_333.0;175.1481_358.0;313.2743_507.8;382.3386_333.0 11 29 1808 1808_CNP0208681 1.0 0.9493809917199804 InChI=1S/C39H56O2/c1-34(2)22-23-36(5)24-25-38(7)28(29(36)26-34)15-16-31-37(6)20-19-32(35(3,4)30(37)18-21-39(31,38)8)41-33(40)17-14-27-12-10-9-11-13-27/h9-14,17,26,28,30-32H,15-16,18-25H2,1-8H3 696.0;696.0;612.0;1392.0;1392.0;1144.0;696.0;1144.0;1156.0;696.0;1044.0 2 57.0695:[C]([C])([C])[C];71.0841:[C][C][C]([C])[C];91.0551:[c]1[c][c][c]c([c]1)[C];95.0856:[C]([C])[C]=[C][C]([C])[C];97.1012:[C]([C])[C]([C])[C]([C])[C];109.1016:[C]1[C][C]([C])[C]=[C][C]1[C];123.1157:[C]1[C]C([C])([C])[C]=[C][C]1[C];161.0652:[c]1[c][c][c]c([c]1)[C]=[C]C(=O)O[C];175.1481:[C]1[C][C]([C])[C]=C2[C][C]([C])[C][C]C12[C];313.2743:[C]1[C][C]2C3=[C][C]([C])[C][C]C3([C])[C][C]C2([C])C4([C])[C][C][C][C]([C])[C]14;382.3386:[C]1[C][C]2C(=[C])C([C])([C][C])[C][C]C2([C])C3([C])[C][C][C]4C([C])([C])[C]([C][C]C4([C])[C]13)[O] 556.428031032 CNP0129443 C39H56O2 57.0695:[C4H8]+H+;71.0841:[C5H10]+H+;91.0551:[C7H6]+H+;95.0856:[C7H10]+H+;97.1012:[C7H12]+H+;109.1016:[C8H11+H]+H+;123.1157:[C9H14]+H+;161.0652:[C10H8O2]+H+;175.1481:[C13H19]+;313.2743:[C23H35+H]+H+;382.3386:[C27H43O-H]+ UHFFFAOYSA WWIUVLNRTOHDES 123.32891432311044 57.0695_366.3;71.0841_407.9;91.0551_799.2;95.0856_999.0;97.1012_383.0;109.1016_424.6;123.1157_374.6;161.0652_333.0;175.1481_358.0;313.2743_507.8;382.3386_333.0 11 29 1808 1808_CNP0129443 0.9418943870430396 0.9473902940197464 InChI=1S/C39H56O2/c1-34(2)20-21-36(5)22-24-38(7)30-17-15-28-29(37(30,6)23-25-39(38,8)31(36)26-34)16-18-32(35(28,3)4)41-33(40)19-14-27-12-10-9-11-13-27/h9-15,19,29-32H,16-18,20-26H2,1-8H3 696.0;696.0;612.0;1392.0;1392.0;1044.0;796.0;1144.0;1156.0;696.0;1056.0 2 57.0695:[C]([C])([C])[C];71.0841:C([C])([C])([C])[C];91.0551:[c]1[c][c][c]c([c]1)[C];95.0856:[C]([C]=[C][C]([C])[C])[C];97.1012:[C][C]C([C])([C])[C][C];109.1016:[C]1[C][C]([C])[C][C][C]1[C];123.1157:[C]1[C]C([C])([C])[C][C][C]1[C];161.0652:[c]1[c][c][c]c([c]1)[C]=[C]C(=O)O[C];175.1481:[C]1[C]=C2[C]([C][C][C]C2([C])[C])[C]([C])[C]1;313.2743:[C]1[C]=[C][C]C2([C])[C][C]C3([C])[C]4[C][C]([C])[C][C]C4([C])[C][C]C3([C])[C]12;382.3386:[C]1[C]=C2[C]([C][C][C](C2([C])[C])[O])C3([C])[C][C]C4([C])[C]([C])C([C])([C][C])[C][C]C4([C])[C]13 556.428031032 CNP0320885 C39H56O2 57.0695:[C4H8]+H+;71.0841:[C5H10]+H+;91.0551:[C7H6]+H+;95.0856:[C7H10]+H+;97.1012:[C7H12]+H+;109.1016:[C8H13]+;123.1157:[C9H16-H]+;161.0652:[C10H8O2]+H+;175.1481:[C13H19]+;313.2743:[C23H35+H]+H+;382.3386:[C27H43O-H]+ UHFFFAOYSA LLHNYOVVRLGLTD 123.07031362617572 57.0695_366.3;71.0841_407.9;91.0551_799.2;95.0856_999.0;97.1012_383.0;109.1016_424.6;123.1157_374.6;161.0652_333.0;175.1481_358.0;313.2743_507.8;382.3386_333.0 11 29 1808 1808_CNP0320885 0.9851849166458265 0.9379742239024984 InChI=1S/C39H56O2/c1-26-18-21-36(5)24-25-38(7)29(34(36)27(26)2)15-16-31-37(6)22-20-32(35(3,4)30(37)19-23-39(31,38)8)41-33(40)17-14-28-12-10-9-11-13-28/h9-15,17,26-27,30-32,34H,16,18-25H2,1-8H3 696.0;696.0;612.0;1392.0;1392.0;1044.0;796.0;1144.0;1156.0;696.0;1392.0 2 57.0695:[C]([C])[C][C];71.0841:[C]([C])([C])[C][C];91.0551:[c]1[c][c][c]c([c]1)[C];95.0856:[C]([C])[C]([C])[C][C]=[C];97.1012:[C]([C][C]([C])[C])[C][C];109.1016:[C]1[C][C][C]([C])[C][C]1[C];123.1157:[C]1[C][C]([C])[C]([C])[C][C]1[C];161.0652:[c]1[c][c][c]c([c]1)[C]=[C]C(=O)O[C];175.1481:[C]1[C]=C2[C][C]([C])[C][C]C2([C])[C]([C])[C]1;313.2743:[C]1[C]=C2[C]3[C]([C])[C][C][C]C3([C])[C][C]C2([C])C4([C])[C][C][C][C]([C])[C]14;382.3386:[C]1[C]=C2[C]([C][C])C([C])([C])[C][C]C2([C])C3([C])[C][C][C]4C([C])([C])[C]([C][C]C4([C])[C]13)[O] 556.428031032 CNP0213090 C39H56O2 57.0695:[C4H8]+H+;71.0841:[C5H10]+H+;91.0551:[C7H6]+H+;95.0856:[C7H10]+H+;97.1012:[C7H12]+H+;109.1016:[C8H13]+;123.1157:[C9H16-H]+;161.0652:[C10H8O2]+H+;175.1481:[C13H18]+H+;313.2743:[C23H35+H]+H+;382.3386:[C27H43O-H]+ UHFFFAOYSA SKSWXHZBFRPYAH 121.84712323698685 57.0695_366.3;71.0841_407.9;91.0551_799.2;95.0856_999.0;97.1012_383.0;109.1016_424.6;123.1157_374.6;161.0652_333.0;175.1481_358.0;313.2743_507.8;382.3386_333.0 11 29 1808 1808_CNP0213090 0.9349865853344165 0.9379742239024984 InChI=1S/C39H56O2/c1-34(2)22-23-36(5)24-25-38(7)28(29(36)26-34)15-16-31-37(6)20-19-32(35(3,4)30(37)18-21-39(31,38)8)41-33(40)17-14-27-12-10-9-11-13-27/h9-15,17,29-32H,16,18-26H2,1-8H3 696.0;696.0;612.0;1392.0;1392.0;1044.0;796.0;1144.0;1156.0;696.0;1392.0 2 57.0695:[C]([C])([C])[C];71.0841:C([C])([C])([C])[C];91.0551:[c]1[c][c][c]c([c]1)[C];95.0856:[C](=[C])[C][C][C]([C])[C];97.1012:[C]([C])[C]([C])[C]([C])[C];109.1016:[C]1[C][C]([C])[C][C][C]1[C];123.1157:[C]1[C]C([C])([C])[C][C][C]1[C];161.0652:[c]1[c][c][c]c([c]1)[C]=[C]C(=O)O[C];175.1481:[C]1[C]=C2[C][C]([C])[C][C]C2([C])[C]([C])[C]1;313.2743:[C]1[C]=C2[C]3[C][C]([C])[C][C]C3([C])[C][C]C2([C])C4([C])[C][C][C][C]([C])[C]14;382.3386:[C]1[C]=C2[C]([C])C([C])([C][C])[C][C]C2([C])C3([C])[C][C][C]4C([C])([C])[C]([C][C]C4([C])[C]13)[O] 556.428031032 CNP0222885 C39H56O2 57.0695:[C4H8]+H+;71.0841:[C5H10]+H+;91.0551:[C7H6]+H+;95.0856:[C7H10]+H+;97.1012:[C7H12]+H+;109.1016:[C8H13]+;123.1157:[C9H16-H]+;161.0652:[C10H8O2]+H+;175.1481:[C13H18]+H+;313.2743:[C23H35+H]+H+;382.3386:[C27H43O-H]+ UHFFFAOYSA YRLMHPNEDFFBTK 121.84712323698685 57.0695_366.3;71.0841_407.9;91.0551_799.2;95.0856_999.0;97.1012_383.0;109.1016_424.6;123.1157_374.6;161.0652_333.0;175.1481_358.0;313.2743_507.8;382.3386_333.0 11 29 1808 1808_CNP0222885 0.9349865853344165 0.6006626037750007 InChI=1S/C39H56O2/c1-28(17-13-19-30(3)21-22-36-32(5)24-34(40)26-38(36,7)8)15-11-12-16-29(2)18-14-20-31(4)23-37-33(6)25-35(41)27-39(37,9)10/h11-22,34-35,40-41H,23-27H2,1-10H3 696.0;1772.0;1256.0;796.0;896.0;1244.0;1144.0;896.0;808.0;708.0 2 57.0695:[C]([C])([C])[C];71.0841:[C][C][C]([C])[C];91.0551:[C](=[C])[C]=C([C])[C]=[C];95.0856:[C](=[C])[C]=C([C])[C]=[C];97.1012:[C]([C])=C([C])[C]([C])[C];109.1016:[C](=[C][C]=[C][C])C([C])=[C];123.1157:C=1([C])[C][C][C]C([C])([C])[C]1;175.1481:C([C])(=[C])[C]C1=C([C])[C][C][C]C1([C])[C];221.1379:[C](=[C][C]=C([C])[C]=[C][C]=C([C])[C]=[C][C])[C]=C([C])[C];279.1624:[C](=[C][C]=C([C])[C]=[C][C]=C([C])[C]=[C][C]=C([C])[C][C][O])[C]=[C][C] 556.428031032 CNP0215104 C39H56O2 57.0695:[C4H8]+H+;71.0841:[C5H8+2H]+H+;91.0551:[C7H8-H]+;95.0856:[C7H8+2H]+H+;97.1012:[C7H11+H]+H+;109.1016:[C8H10+2H]+H+;123.1157:[C9H13+H]+H+;175.1481:[C13H19]+;221.1379:[C17H19-2H]+;279.1624:[C20H25O-2H]+ UHFFFAOYSA BOMMYOXQLFDQOE 78.02880765903632 57.0695_366.3;71.0841_407.9;91.0551_799.2;95.0856_999.0;97.1012_383.0;109.1016_424.6;123.1157_374.6;175.1481_358.0;221.1379_349.7;279.1624_416.2 10 29 1808 1808_CNP0215104 0.6287856250962619 1.0 InChI=1S/C28H52O5/c1-2-3-4-5-8-13-23(29)14-9-6-7-10-15-24(26(31)32)25(30)16-19-28(33)21-20-27(22-28)17-11-12-18-27/h23-25,29-30,33H,2-22H2,1H3,(H,31,32) 348.0;348.0;696.0;708.0;796.0;796.0;796.0;796.0;696.0;896.0;1144.0;1244.0 2 85.1001:[C]([C])[C][C][C][C];87.0443:[C]([C])[C]C(=O)[O];95.0849:[C]1[C][C]C([C]1)([C])[C];113.0586:[C]([C])[C][C][C]C(=O)[O];115.0393:[C]([C])[C]([C][O])C(=O)[O];127.0754:[C]([C][C])[C][C][C]C(=O)[O];131.0701:[C]([C])[C][C]([C][O])C(=O)[O];133.0848:[C]([C])[C][C]([C][O])C(=O)[O];175.0995:[C]([C])[C]([C]([C][C][C][O])[O])C(=O)[O];211.0925:[C]([C][C]([C]([C])C(=O)[O])[O])C1([C][C][C][C]1)[O];269.1721:[C]1[C][C]C2([C]1)[C][C]C([C][C][C]([C]([C])C(=O)[O])[O])([C]2)[O];297.2395:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C]([C]([C])[O])C(=O)[O] 468.381474764 CNP0359536 C28H52O5 85.1001:[C6H13]+;87.0443:[C4H6O2]+H+;95.0849:[C7H12-H]+;113.0586:[C6H10O2-H]+;115.0393:[C5H8O3-H]+;127.0754:[C7H12O2-H]+;131.0701:[C6H10O3]+H+;133.0848:[C6H10O3+2H]+H+;175.0995:[C8H13O4+H]+H+;211.0925:[C11H17O4-2H]+;269.1721:[C15H25O4]+;297.2395:[C18H33O3]+ UHFFFAOYSA UFLNXVJKZIUIOQ 214.0964314122077 85.1001_341.3;87.0443_566.1;95.0849_757.6;113.0586_532.8;115.0393_999.0;127.0754_358.0;131.0701_591.1;133.0848_607.7;175.0995_366.3;211.0925_499.5;269.1721_399.6;297.2395_407.9 12 21 1811 1811_CNP0359536 1.0 1.0 InChI=1S/C32H52N2O3/c1-20(2)28(36)29(37)34(9)27-13-10-22-18-23-14-16-31(5)24(21(3)33(7)8)15-17-32(31,6)26(23)12-11-25(22)30(27,4)19-35/h11-12,14,18,20-21,24-28,35-36H,10,13,15-17,19H2,1-9H3 405.0;1201.0;305.0;1392.0;696.0;1244.0;1044.0;1144.0;1201.0;1144.0;1044.0;653.0 2 67.0543:[C][C][C][C][C];81.0689:[C](=[C])[C][C]([C])[C];93.0699:[C]1[C][C][C]([C])[C]1[C];95.0852:[C]1[C][C][C]([C])[C]1[C];97.1016:[C]1[C][C][C]([C])[C]1[C];121.0997:[C]1[C][C]([C][C])[C]([C])[C]1[C];193.1196:[C]1[C]C(=[C])[C]C([C])([C][O])[C]1N([C])[C]=O;381.2545:[C]1=[C][C]2C([C][C][C]([C]2[C])N([C])C([C]([C]([C])[C])[O])=O)=[C]C3=[C][C][C]([C])C([C])([C])[C]13;381.3329:[C]1=[C][C]2C([C][C][C]([C]2[C])[N][C])=[C]C3=[C][C]C4([C])[C]([C][C]C4([C])[C]13)[C]([C])N([C])[C];467.3553:[C]1=[C][C]2C([C][C][C](C2([C])[C][O])N([C])C([C]([C]([C])[C])[O])=O)=[C]C3=[C][C]C4([C])[C]([C][C]C4([C])[C]13)[C][C];469.3715:[C]1=[C][C]2C([C][C][C](C2([C])[C][O])N([C])C([C]([C]([C])[C])[O])=O)=[C]C3=[C][C]C4([C])[C]([C][C]C4([C])[C]13)[C][C];485.3638:[C]1=[C][C]([C]=[C]C2=[C][C]C3([C])[C]([C][C]C3([C])[C]12)[C]([C])N([C])[C])C([C])([C][O])[C]N([C])C([C]([C]([C])[C])[O])=O 512.397793524 CNP0088836 C32H52N2O3 67.0543:[C5H9-2H]+;81.0689:[C6H8]+H+;93.0699:[C7H11-2H]+;95.0852:[C7H11]+;97.1016:[C7H11+H]+H+;121.0997:[C9H15-2H]+;193.1196:[C11H16NO2-H]+;381.2545:[C25H35NO2]+;381.3329:[C26H40N2]+H+;467.3553:[C30H46NO3-H]+;469.3715:[C30H46NO3]+H+;485.3638:[C30H48N2O3]+H+ UHFFFAOYSA FKRYNOKEFDLDSY 507.6435885233692 67.0543_715.9;81.0689_358.0;93.0699_441.2;95.0852_457.9;97.1016_715.9;121.0997_383.0;193.1196_333.0;381.2545_599.4;381.3329_482.9;467.3553_349.7;469.3715_333.0;485.3638_383.0 12 19 1813 1813_CNP0088836 1.0 0.9315895792973348 InChI=1S/C32H52N2O3/c1-9-20(2)28(36)29(37)33-27-13-10-22-18-23-14-16-31(5)24(21(3)34(7)8)15-17-32(31,6)26(23)12-11-25(22)30(27,4)19-35/h11-12,14,18,20-21,24-28,35-36H,9-10,13,15-17,19H2,1-8H3,(H,33,37) 405.0;808.0;305.0;1392.0;448.0;1244.0;1044.0;1144.0;1201.0;1308.0;653.0 2 67.0543:[C]([C])[C]([C])[C];81.0689:[C](=[C])[C][C]([C])[C];93.0699:[C]1[C][C][C]([C])[C]1[C];95.0852:[C]1[C][C][C]([C])[C]1[C];97.1016:[C]1[C][C][C]([C])[C]1[C];121.0997:[C]1[C][C]([C][C])[C]([C])[C]1[C];193.1196:[C]1[C]C(=[C])[C]([C])C([C])([C][O])[C]1N=[C][O];381.2545:[C]1=[C][C]2C([C][C][C](C2([C])[C][O])N=[C][O])=[C]C3=[C][C]C4([C])[C]([C][C]C4([C])[C]13)[C][C];467.3553:[C]([C])[C]([C])[C](C(=N[C]1[C][C]C2=[C]C3=[C][C]C4([C])[C]([C][C]C4([C])[C]3[C]=[C][C]2C1([C])[C][O])[C][C])[O])[O];469.3715:[C]([C])[C]([C])[C](C(=N[C]1[C][C]C2=[C]C3=[C][C]C4([C])[C]([C][C]C4([C])[C]3[C]=[C][C]2C1([C])[C][O])[C][C])[O])[O];485.3638:[C]1=[C][C]2C([C][C][C](C2([C])[C][O])N=C([C]([C][C])[O])[O])=[C]C3=[C][C]C4([C])[C]([C][C]C4([C])[C]13)[C]([C])N([C])[C] 512.397793524 CNP0283781 C32H52N2O3 67.0543:[C5H8-H]+;81.0689:[C6H8]+H+;93.0699:[C7H11-2H]+;95.0852:[C7H11]+;97.1016:[C7H11+H]+H+;121.0997:[C9H15-2H]+;193.1196:[C11H15NO2]+;381.2545:[C25H35NO2]+;467.3553:[C30H46NO3-H]+;469.3715:[C30H46NO3]+H+;485.3638:[C30H47N2O3+H]+H+ UHFFFAOYSA PNRYCCCLOUCAGQ 472.9154770654749 67.0543_715.9;81.0689_358.0;93.0699_441.2;95.0852_457.9;97.1016_715.9;121.0997_383.0;193.1196_333.0;381.2545_599.4;467.3553_349.7;469.3715_333.0;485.3638_383.0 11 19 1813 1813_CNP0283781 0.9296271326238246 0.8827137950014858 InChI=1S/C32H52N2O3/c1-19(35)5-4-6-20-11-25-27-22(8-9-23(34-27)17-33-3)15-32-26(16-30(25,32)13-20)31(37)14-21-7-10-24(28(32)36)29(2,12-21)18-31/h7,10,19-28,33-37H,4-6,8-9,11-18H2,1-3H3 348.0;908.0;348.0;1156.0;696.0;1392.0;1156.0;1056.0;1392.0;1392.0;696.0 2 67.0543:[C]([C][C])[C][C];81.0689:[C]([C][C][C])[C][C];93.0699:[C]1=[C][C][C][C]([C])[C]1;95.0852:[C]([C][C][C][C])[C][C];97.1016:[C]([C][C][C][C])[C][C];121.0997:[C]1=[C][C]([C]C([C])([C])[C]1)[C];193.1196:[C]1=[C][C]2[C]C([C])([C]C([C]2)([C])[O])[C]1[C][O];381.2545:[C]1[C][C]2[C]C34[C]([C]C53[C][C][C][C]5[C]2[N][C]1)C6([C][C]7[C]=[C][C]([C]4[O])C([C])([C]7)[C]6)[O];467.3553:[C][C][C][C]1[C][C]2[C]3[C]([C][C][C]([C][N][C])[N]3)[C]C45[C]([C]C24[C]1)C6([C][C]7[C]=[C][C]([C]5[O])C([C])([C]7)[C]6)[O];469.3715:[C]([C][C][C]1[C][C]2[C]3[C]([C][C][C][N]3)[C]C45[C]([C]C24[C]1)C6([C][C]7[C]=[C][C]([C]5[O])C([C])([C]7)[C]6)[O])[C]([C])[O];485.3638:[C]([C][C][C]1[C][C]2[C]([C][C]C34[C]([C]C23[C]1)C5([C][C]6[C]=[C][C]([C]4[O])C([C])([C]6)[C]5)[O])[N][C][C][N][C])[C]([C])[O] 512.3977935239999 CNP0291445 C32H52N2O3 67.0543:[C5H9-2H]+;81.0689:[C6H10-H]+;93.0699:[C7H9]+;95.0852:[C7H12-H]+;97.1016:[C7H12]+H+;121.0997:[C9H13]+;193.1196:[C12H17O2]+;381.2545:[C25H35NO2]+;467.3553:[C30H47N2O2]+;469.3715:[C30H46NO3]+H+;485.3638:[C30H48N2O3]+H+ UHFFFAOYSA GVEFDHHXGVJQAU 448.103998533636 67.0543_715.9;81.0689_358.0;93.0699_441.2;95.0852_457.9;97.1016_715.9;121.0997_383.0;193.1196_333.0;381.2545_599.4;467.3553_349.7;469.3715_333.0;485.3638_383.0 11 19 1813 1813_CNP0291445 0.9589241469765095 0.8341175250164823 InChI=1S/C32H52N2O3/c1-20(16-21-18-33-34-30(21,6)17-26(36)37-7)22-10-12-29(5)24-9-8-23-27(2,3)25(35)11-13-31(23)19-32(24,31)15-14-28(22,29)4/h20-25,35H,8-19H2,1-7H3 796.0;1156.0;696.0;1156.0;696.0;1244.0;1044.0;1144.0;1244.0;1213.0;1044.0 2 67.0543:[C]([C])[C]([C])[C];81.0689:[C][C][C][C]([C])[C];93.0699:[C]1[C][C][C]([C])[C]1[C];95.0852:[C]1[C][C][C]([C])[C]1[C];97.1016:[C]1[C][C][C]([C])[C]1[C];121.0997:[C]1[C][C]([C][C])[C]([C])[C]1[C];369.3529:[C]1[C][C]2C([C])([C])[C][C][C]C32[C]C43[C][C]C5([C])[C]([C][C]C5([C])[C]14)[C]([C])[C][C][C];381.3329:[C]1[C][C]C2([C][C])[C]C32[C][C]C4([C])[C]([C][C]C4([C])[C]13)[C]([C])[C][C]5[C]N=NC5([C])[C];467.3553:[C]1[C][C]([C]([C])[C])C2([C])[C]C32[C][C]C4([C])[C]([C][C]C4([C])[C]13)[C]([C])[C][C]5[C]N=NC5([C])[C]C(=O)O[C];469.3715:[C]1[C][C]([C]([C])[C])C2([C])[C]C32[C][C]C4([C])[C]([C][C]C4([C])[C]13)[C]([C])[C][C]5[C]N=NC5([C])[C]C(=O)O[C];485.3638:[C]1[C][C]2C([C])([C])[C]([C][C]C32[C]C43[C][C]C([C])([C][C]([C])[C][C]5[C]N=NC5([C])[C]C(=O)O[C])[C]([C])[C]14)[O] 512.397793524 CNP0269415 C32H52N2O3 67.0543:[C5H8-H]+;81.0689:[C6H10-H]+;93.0699:[C7H11-2H]+;95.0852:[C7H11]+;97.1016:[C7H11+H]+H+;121.0997:[C9H15-2H]+;369.3529:[C27H42+2H]+H+;381.3329:[C26H41N2]+;467.3553:[C30H48N2O2-H]+;469.3715:[C30H48N2O2]+H+;485.3638:[C30H48N2O3]+H+ UHFFFAOYSA FWUHHYVPABOMSF 423.43441364959824 67.0543_715.9;81.0689_358.0;93.0699_441.2;95.0852_457.9;97.1016_715.9;121.0997_383.0;369.3529_999.0;381.3329_482.9;467.3553_349.7;469.3715_333.0;485.3638_383.0 11 19 1813 1813_CNP0269415 0.9013111497529289 0.7514362213973612 InChI=1S/C34H56OS/c1-4-5-6-7-8-12-15-26-17-19-30-29-18-16-27-24-28(36-32(35)25-13-10-9-11-14-25)20-22-34(27,3)31(29)21-23-33(26,30)2/h16,25-26,28-31H,4-15,17-24H2,1-3H3 1091.0;1244.0;1191.0;1044.0;1215.0;1015.0;796.0;968.0;272.0;1291.0 2 67.0543:[C]([C])[C][C][C];81.0689:[C]1[C][C][C]([C])[C]1;93.0699:[C]1[C][C][C][C]([C]1)[C];95.0852:[C]1[C][C][C][C]([C]1)[C];97.1016:[C]([C])[C][C][C][C][C];121.0997:[C][C]=C1[C][C][C][C][C]1[C];369.3529:[C]([C])[C][C][C][C][C][C][C]1[C][C][C]2[C]3[C][C]=C4[C][C][C][C]C4([C])[C]3[C][C]C12[C];381.2545:[C]1[C][C][C][C]([C]1)[C]S[C]2[C][C]C3([C])C(=[C][C][C]4[C]5[C][C][C]C5([C])[C][C][C]43)[C]2;467.3553:[C]([C])[C][C][C][C][C]1[C][C][C]2[C]3[C][C]=C4[C][C]([C][C]C4([C])[C]3[C][C]C12[C])S[C][C]5[C][C][C][C][C]5;469.3715:[C]([C])[C][C][C][C][C]1[C][C][C]2[C]3[C][C]=C4[C][C]([C][C]C4([C])[C]3[C][C]C12[C])S[C][C]5[C][C][C][C][C]5 512.405187412 CNP0407492 C34H56OS 67.0543:[C5H9-2H]+;81.0689:[C6H9]+;93.0699:[C7H11-2H]+;95.0852:[C7H11]+;97.1016:[C7H14-H]+;121.0997:[C9H13]+;369.3529:[C27H45]+;381.2545:[C26H39S-2H]+;467.3553:[C32H51S]+;469.3715:[C32H51S+H]+H+ UHFFFAOYSA HOMPZGISDANFBM 381.46177997659737 67.0543_715.9;81.0689_358.0;93.0699_441.2;95.0852_457.9;97.1016_715.9;121.0997_383.0;369.3529_999.0;381.2545_599.4;467.3553_349.7;469.3715_333.0 10 19 1813 1813_CNP0407492 0.8162826667931947 0.0589330889109934 InChI=1S/C30H56O6/c1-22(14-11-15-24(3)16-18-25(31)28(4,5)34)12-9-10-13-23(2)17-19-27(33)30(8,36)21-20-26(32)29(6,7)35/h12-13,15,25-27,31-36H,9-11,14,16-21H2,1-8H3 796.0;796.0;1160.0;796.0;696.0;796.0 2 67.0543:[C]([C])=C([C])[C];81.0689:[C]([C])=C([C])[C][C];93.0699:[C]([C])=C([C])[C][C][C];95.0852:[C]([C])[C]=C([C])[C][C];97.1016:[C]([C])[C]=C([C])[C][C];121.0997:[C]([C])=C([C])[C][C][C]=[C][C] 512.4076895119999 CNP0354302 C30H56O6 67.0543:[C5H8-H]+;81.0689:[C6H10-H]+;93.0699:[C7H11-2H]+;95.0852:[C7H12-H]+;97.1016:[C7H12]+H+;121.0997:[C9H14-H]+ UHFFFAOYSA UXXYCNGGFCKTNF 29.917004737543472 67.0543_715.9;81.0689_358.0;93.0699_441.2;95.0852_457.9;97.1016_715.9;121.0997_383.0 6 19 1813 1813_CNP0354302 0.6566086510301518 1.0 InChI=1S/C26H50O4/c27-25(28)23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-24-26(29)30/h1-24H2,(H,27,28)(H,29,30)/p-2 696.0;796.0;696.0;808.0;808.0 2 57.0688:[C]([C])[C][C];69.0709:[C]([C])[C][C][C];99.1196:[C]([C])[C][C][C][C][C];125.0955:[C]([C])[C][C][C][C][C][C]=O;324.326:[C]([C][C][C][C][C][C][C][C][C])[C][C][C][C][C][C][C][C][C][C][C][C]=O 424.35635717582 CNP0204149 C26H48O4-2 57.0688:[C4H8]+H+;69.0709:[C5H10-H]+;99.1196:[C7H14]+H+;125.0955:[C8H14O-H]+;324.326:[C22H42O+H]+H+ UHFFFAOYSA JJWZFUFNJNGKAF 125.778281951352 57.0688_289.7;69.0709_199.8;99.1196_324.7;125.0955_224.8;324.326_999.0 5 24 1814 1814_CNP0204149 1.0 0.3659944495193585 InChI=1S/C29H45NO/c1-20(2)22-7-11-26(4)19-24(17-21(3)25(26)18-22)29-13-9-23-8-12-28(14-15-29,10-6-16-31)27(23,5)30-29/h17,22-23,30-31H,1,6-16,18-19H2,2-5H3/p+1 1144.0;696.0;796.0;796.0;1308.0;1244.0;1449.0;796.0 2 57.0688:[C][C][C][C];69.0709:C(=[C])([C])[C][C];81.0697:C(=[C])([C])[C]([C])[C];95.0873:[C][C][C]([C])C(=[C])[C];109.1017:[C]1[C][C][C][C]C1([C])[C];117.0698:C=1([C])[C]=[C][C]C([C])([C])[C]1;125.0955:[C]([C][C][O])C([C])([C])[C][C];159.1181:[C]1[C][C][C]C2=C([C])[C]=[C][C]C12[C] 424.35739151209 CNP0113487 C29H46NO+ 57.0688:[C4H7+H]+H+;69.0709:[C5H8]+H+;81.0697:[C6H10-H]+;95.0873:[C7H12-H]+;109.1017:[C8H12]+H+;117.0698:[C9H11-2H]+;125.0955:[C8H14O-H]+;159.1181:[C12H16-H]+ UHFFFAOYSA BLFZCMUOXCMILN 46.03415306427574 57.0688_289.7;69.0709_199.8;81.0697_359.6;95.0873_229.8;109.1017_404.6;117.0698_254.7;125.0955_224.8;159.1181_284.7 8 24 1814 1814_CNP0113487 0.5992787808381983 1.0 InChI=1S/C33H54O8/c1-5-15-32-23(2)16-12-10-8-6-7-9-11-13-19-29(37)24(3)30(38)22-28(36)20-26(34)17-14-18-27(35)21-31(39)25(4)33(40)41-32/h6-13,16,19,23-32,34-39H,5,14-15,17-18,20-22H2,1-4H3 808.0;1044.0;796.0;1044.0;696.0;1244.0;1056.0;808.0 2 109.1001:[C]([C])[C][C][C]([C])[C]=[C];125.0568:[C](=[C])[C]=[C][C]([C][C][O])[O];139.0751:[C](=[C])[C]=[C][C]([C]([C])[C][O])[O];170.0931:[C](=[C])[C]=[C][C]([C][C]([C][C][O])[O])[O];184.1057:[C](=[C])[C]=[C][C]([C]([C])[C]([C][C][O])[O])[O];301.1431:[C](=[C][C]=[C][C]=[C][C]([C])[C]OC([C]([C])[C][O])=O)[C]=[C][C]=[C][C][O];453.2431:[C](=[C][C]=[C])[C]=[C][C]=[C][C]([C][C]([C][C]([C][C]([C][C][C][C]([C][C]([C]([C])C(=O)[O])[O])[O])[O])[O])[O])[O];493.2818:[C](=[C][C]=[C][C]=[C])[C]=[C][C]=[C][C]([C]([C])[C]([C][C]([C][C]([C][C][C][C]([C][C]([C]([C])C(=O)[O])[O])[O])[O])[O])[O])[O] 578.3818686879998 CNP0080777 C33H54O8 109.1001:[C8H14-H]+;125.0568:[C7H9O2]+;139.0751:[C8H12O2-H]+;170.0931:[C9H13O3]+H+;184.1057:[C10H16O3]+;301.1431:[C18H23O4-2H]+;453.2431:[C24H37O8]+;493.2818:[C27H42O8-H]+ UHFFFAOYSA BKVVCDHXZMHTDM 267.32883520274913 109.1001_771.4;125.0568_518.5;139.0751_505.8;170.0931_708.2;184.1057_594.3;301.1431_999.0;453.2431_594.3;493.2818_632.3 8 9 1303 1303_CNP0080777 1.0 1.0 InChI=1S/C33H54O8/c1-22(2)32-23(3)15-12-10-8-6-7-9-11-13-18-29(37)24(4)30(38)21-28(36)19-26(34)16-14-17-27(35)20-31(39)25(5)33(40)41-32/h6-13,15,18,22-32,34-39H,14,16-17,19-21H2,1-5H3 808.0;1044.0;796.0;1044.0;696.0;1244.0;1056.0;808.0 2 109.1001:[C](=[C])[C]([C])[C][C]([C])[C];125.0568:[C](=[C])[C]=[C][C]([C][C][O])[O];139.0751:[C](=[C])[C]=[C][C]([C]([C])[C][O])[O];170.0931:[C](=[C])[C]=[C][C]([C][C]([C][C][O])[O])[O];184.1057:[C](=[C])[C]=[C][C]([C]([C])[C]([C][C][O])[O])[O];301.1431:[C](=[C][C]=[C][C]=[C][C]([C])[C]OC([C]([C])[C][O])=O)[C]=[C][C]=[C][C][O];453.2431:[C](=[C][C]=[C])[C]=[C][C]=[C][C]([C][C]([C][C]([C][C]([C][C][C][C]([C][C]([C]([C])C(=O)[O])[O])[O])[O])[O])[O])[O];493.2818:[C](=[C][C]=[C][C]=[C])[C]=[C][C]=[C][C]([C]([C])[C]([C][C]([C][C]([C][C][C][C]([C][C]([C]([C])C(=O)[O])[O])[O])[O])[O])[O])[O] 578.3818686879999 CNP0351695 C33H54O8 109.1001:[C8H14-H]+;125.0568:[C7H9O2]+;139.0751:[C8H12O2-H]+;170.0931:[C9H13O3]+H+;184.1057:[C10H16O3]+;301.1431:[C18H23O4-2H]+;453.2431:[C24H37O8]+;493.2818:[C27H42O8-H]+ UHFFFAOYSA IAGPWEVRXPPSEQ 267.32883520274913 109.1001_771.4;125.0568_518.5;139.0751_505.8;170.0931_708.2;184.1057_594.3;301.1431_999.0;453.2431_594.3;493.2818_632.3 8 9 1303 1303_CNP0351695 0.9928652986985542 0.9800072898756464 InChI=1S/C35H50N2O5/c1-20(37(7)8)24-14-15-33(5)27-17-26(41-21(2)38)29-23(18-35(27)28(42-35)19-34(24,33)6)16-25(39)30(32(29,3)4)36-31(40)22-12-10-9-11-13-22/h9-13,16,20,24-30,39H,14-15,17-19H2,1-8H3,(H,36,40) 1044.0;1392.0;1492.0;1492.0;1492.0;1044.0;1244.0;696.0 2 109.1001:[C]1[C][C]C([C])([C])[C]1[C];125.0568:[C](=[C][C][O])[C][C]1[C]([C])O1;139.0751:C([C])(=O)O[C][C][C][C]([C])[C];170.0931:C([C])(=O)O[C][C][C]C1([C])[C]([C])O1;184.1057:C([C])(=O)O[C][C]([C]=[C][C][O])[C]([C])[C];301.1431:[c]1[c][c][c]c([c]1)C(=N[C]2[C]([C]=[C][C]([C]O[C]=O)C2([C])[C])[O])[O];453.2431:[c]1[c][c][c]c([c]1)C(=N[C]2[C]([C]=C3[C]C45[C]([C][C]([C]3C2([C])[C])O[C]=O)[C]([C])[C]([C])[C][C]4O5)[O])[O];493.2818:[c]1[c][c][c]c([c]1)C(=N[C]2[C]([C]=C3[C]C45[C]([C][C]([C]3C2([C])[C])OC([C])=O)C([C])([C][C])[C]([C])[C][C]4O5)[O])[O] 578.3719727 CNP0280725 C35H50N2O5 109.1001:[C8H13]+;125.0568:[C7H8O2]+H+;139.0751:[C8H12O2-H]+;170.0931:[C9H12O3+H]+H+;184.1057:[C10H14O3+H]+H+;301.1431:[C17H18NO4]+H+;453.2431:[C27H32NO5+2H]+H+;493.2818:[C30H39NO5]+ UHFFFAOYSA JMNDJFQMPPGUNI 261.98420729265945 109.1001_771.4;125.0568_518.5;139.0751_505.8;170.0931_708.2;184.1057_594.3;301.1431_999.0;453.2431_594.3;493.2818_632.3 8 9 1303 1303_CNP0280725 0.7232829484162401 0.954135216060329 InChI=1S/C33H54O8/c1-19-17-21(3)29(36)32-31(41-32)27(35)15-11-12-16-28(40-33(38)22(4)18-19)20(2)13-9-10-14-26(34)24(6)30(37)23(5)25(7)39-8/h9-12,17-18,20-21,23-32,34-37H,13-16H2,1-8H3 696.0;708.0;796.0;696.0;696.0;908.0;1244.0;1244.0 2 109.1001:C([C])(=[C][C][C])[C]=[C][C];125.0568:C([C])(=[C])[C]=C([C])C(=O)[O];139.0751:[C]([C])=[C][C]([C])[C]([C]1[C]O1)[O];170.0931:[C]=[C][C][C]([C]1[C]([C]([C][C])[O])O1)[O];184.1057:[C]([C])=[C][C]([C])[C]([C]1[C]([C]([C])[O])O1)[O];301.1431:[C]1=[C][C][C][C]2[C]([C]([C]([C])[C]=C([C])[C]=C([C])C(=O)O[C][C]1)[O])O2;453.2431:[C](=[C][C][C][C]([C][C]=[C][C][C]([C]1[C]([C][O])O1)[O])O[C]=O)[C][C]([C]([C])[C]([C]([C])[C]([C])O[C])[O])[O];493.2818:[C](=[C][C][C][C]([C][C]=[C][C][C]([C]1[C]([C][O])O1)[O])OC(C([C])=[C])=O)[C][C]([C]([C])[C]([C]([C])[C]([C])O[C])[O])[O] 578.381868688 CNP0424020 C33H54O8 109.1001:[C8H12]+H+;125.0568:[C7H8O2]+H+;139.0751:[C8H12O2-H]+;170.0931:[C9H14O3]+;184.1057:[C10H16O3]+;301.1431:[C18H23O4-2H]+;453.2431:[C24H39O8-2H]+;493.2818:[C27H43O8-2H]+ UHFFFAOYSA CKRKOZRHOCFFNN 255.06785593533112 109.1001_771.4;125.0568_518.5;139.0751_505.8;170.0931_708.2;184.1057_594.3;301.1431_999.0;453.2431_594.3;493.2818_632.3 8 9 1303 1303_CNP0424020 0.9802572030664172 0.9353984706513588 InChI=1S/C33H54O8/c1-19-17-21(3)29(36)32-31(41-32)27(35)13-11-9-10-12-14-28(40-33(38)22(4)18-19)20(2)15-16-26(34)24(6)30(37)23(5)25(7)39-8/h9-12,17-18,20-21,23-32,34-37H,13-16H2,1-8H3 696.0;708.0;696.0;696.0;696.0;1168.0;1244.0;1244.0 2 109.1001:C([C])(=[C][C][C])[C]=[C][C];125.0568:C([C])(=[C])[C]=C([C])C(=O)[O];139.0751:[C]([C]=[C][C][C]([C]1[C]O1)[O])=[C];170.0931:[C](=[C])[C][C]([C]1[C]([C]([C][C])[O])O1)[O];184.1057:[C]([C])=[C][C]([C])[C]([C]1[C]([C]([C])[O])O1)[O];301.1431:[C]([C]=[C][C][C][C]1[C]([C]([C]([C])[C]=C([C])[C]=C([C])C(=O)[O])[O])O1)=[C];453.2431:[C]([C]=[C][C][C]([C]1[C]([C][O])O1)[O])=[C][C][C]([C][C][C][C]([C]([C])[C]([C]([C])[C]([C])O[C])[O])[O])O[C]=O;493.2818:[C]([C]=[C][C][C]([C]1[C]([C][O])O1)[O])=[C][C][C]([C][C][C][C]([C]([C])[C]([C]([C])[C]([C])O[C])[O])[O])OC(C([C])=[C])=O 578.381868688 CNP0316793 C33H54O8 109.1001:[C8H12]+H+;125.0568:[C7H8O2]+H+;139.0751:[C8H10O2]+H+;170.0931:[C9H14O3]+;184.1057:[C10H16O3]+;301.1431:[C18H22O4-H]+;453.2431:[C24H39O8-2H]+;493.2818:[C27H43O8-2H]+ UHFFFAOYSA VOLRALTUADVHPT 250.0589836096607 109.1001_771.4;125.0568_518.5;139.0751_505.8;170.0931_708.2;184.1057_594.3;301.1431_999.0;453.2431_594.3;493.2818_632.3 8 9 1303 1303_CNP0316793 0.9877902495995168 0.8884417444967646 InChI=1S/C35H50N2O5/c1-3-4-8-34-26(22-38)18-28(42-34)12-9-24-10-14-33(40)35(17-24)41-16-15-27-19-30-31(21-36-20-23(2)39)29-7-5-6-25(29)11-13-32(30)37-27/h10,14,17-19,23,25,29,31,36-40H,3-9,11-13,15-16,20-22H2,1-2H3 1001.0;696.0;696.0;796.0;1044.0;1044.0 2 109.1001:[C]1[C][C][C]([C]1[C])[C][C];125.0568:[C]([C])c1c([c][c]o1)[C][O];139.0751:[C]([C])[C]c1c([c][c]o1)[C][O];301.1431:[C]([C])[C]c1c([c]c([C][C]c2[c][c]c(c([c]2)O[C][C])[O])o1)[C][O];453.2431:[C]([C])c1c([c]c([C][C]c2[c][c]c(c([c]2)O[C][C]c3[c]c([C][C][N][C][C]([C])[O])[c]n3)[O])o1)[C][O];493.2818:[C]([C]c1[c][c]c(c([c]1)O[C][C]c2[c]c3[C]([C][N][C][C]([C])[O])[C][C][C][C]c3n2)[O])c4[c]c([C][O])c([C])o4 578.3719727 CNP0151910 C35H50N2O5 109.1001:[C8H13]+;125.0568:[C7H8O2]+H+;139.0751:[C8H10O2]+H+;301.1431:[C18H22O4-H]+;453.2431:[C26H33N2O5]+;493.2818:[C29H37N2O5]+ UHFFFAOYSA ABXNRHPLOJLFBU 237.5060967018185 109.1001_771.4;125.0568_518.5;139.0751_505.8;301.1431_999.0;453.2431_594.3;493.2818_632.3 6 9 1303 1303_CNP0151910 0.6559291455602833 0.7811920437522336 InChI=1S/C33H54O8/c1-8-9-18(2)12-21(5)25(40-32-31(39)30(38)29(37)26(17-35)41-32)16-24-20(4)15-23-14-19(3)13-22(6)28(23)33(24,7)27(36)10-11-34/h9,11,15,19,21-26,28-32,35,37-39H,8,10,12-14,16-17H2,1-7H3 796.0;1044.0;1308.0;696.0;796.0 2 109.1001:[C]1([C])[C][C]([C])[C][C][C]1;125.0568:[C]([C]C([C]([C])[C][C])=O)=O;139.0751:[C]([C]C([C]([C])[C][C][C])=O)=O;453.2431:[C]([C]C(C1([C])[C]([C][C]O[C]2[C]([C]([C]([C]([C][O])O2)[O])[O])[O])C([C])=[C][C]3[C][C][C][C]([C])[C]31)=O)=O;493.2818:[C]([C])[C]=C([C])[C][C]([C])[C]([C][C]1C([C])=[C][C][C]C1([C])C([C][C]=O)=O)O[C]2[C]([C]([C]([C]([C][O])O2)[O])[O])[O] 578.3818686879998 CNP0335967 C33H54O8 109.1001:[C8H14-H]+;125.0568:[C7H9O2]+;139.0751:[C8H10O2]+H+;453.2431:[C24H36O8]+H+;493.2818:[C27H42O8-H]+ UHFFFAOYSA FRAWTPOLKQLOFK 208.83515912593964 109.1001_771.4;125.0568_518.5;139.0751_505.8;453.2431_594.3;493.2818_632.3 5 9 1303 1303_CNP0335967 0.7929940870548812 0.7395792402704853 InChI=1S/C35H50N2O5/c1-22(37(6)7)30-27(42-23(2)39)20-34(5)26-13-14-28-32(3,21-38)29(36-31(40)24-11-9-8-10-12-24)16-18-35(28,41)19-25(26)15-17-33(30,34)4/h8-12,15-16,18,22,26-30,38,41H,13-14,17,19-21H2,1-7H3,(H,36,40) 1592.0;1201.0;1001.0;1144.0;1656.0;696.0 2 109.1001:[C]1[C]=[C][C][C]([C])[C]1[C];125.0568:[C]([C])[C][C]([C])OC([C])=O;139.0751:[C]1=[C][C]C([C])([C][O])[C][C]1[O];184.1057:[C]1=[C][C](C([C])([C][O])[C][C]1[O])N=[C][O];453.2431:[c]([c])[c]c([c][c])C(=N[C]1[C]=[C]C2([C]C(=[C])[C]([C][C][C]2C1([C])[C][O])[C]([C])[C][C]OC([C])=O)[O])[O];493.2818:[c]1[c][c][c]c([c]1)C(=N[C]2[C]=[C]C3([C]C4=[C][C][C]([C])C([C])([C][C]OC([C])=O)[C]4[C][C][C]3C2([C])[C][O])[O])[O] 578.3719727 CNP0180166 C35H50N2O5 109.1001:[C8H10+2H]+H+;125.0568:[C7H11O2-2H]+;139.0751:[C8H11O2]+;184.1057:[C9H12NO3+H]+H+;453.2431:[C27H34NO5]+H+;493.2818:[C30H39NO5]+ UHFFFAOYSA SQULXMOMDPJQNT 197.71085684164296 109.1001_771.4;125.0568_518.5;139.0751_505.8;184.1057_594.3;453.2431_594.3;493.2818_632.3 6 9 1303 1303_CNP0180166 0.6171980973837643 0.6848346574009809 InChI=1S/C35H50N2O5/c1-21(37(6)7)29-27(42-22(2)38)19-34(5)25-17-26-30-32(3,20-41-26)28(36-31(39)23-11-9-8-10-12-23)14-16-35(30,40)18-24(25)13-15-33(29,34)4/h8-13,21,25-30,40H,14-20H2,1-7H3,(H,36,39) 1592.0;1201.0;1492.0;1656.0;696.0 2 109.1001:[C]1[C]=[C][C][C]([C])[C]1[C];125.0568:[C]([C])[C][C]([C])OC([C])=O;139.0751:[C]1([C])[C]([C]([C])[C]O1)[C]([C])[O];453.2431:[c]([c])[c]c([c][c])C(=N[C]1[C][C]C2([C]C(=[C])[C]([C][C]3[C]2C1([C])[C]O3)[C]([C])[C][C]OC([C])=O)[O])[O];493.2818:[c]1[c][c][c]c([c]1)C(=N[C]2[C][C]C3([C]C4=[C][C][C]([C])C([C])([C][C]OC([C])=O)[C]4[C][C]5[C]3C2([C])[C]O5)[O])[O] 578.3719727 CNP0253663 C35H50N2O5 109.1001:[C8H10+2H]+H+;125.0568:[C7H11O2-2H]+;139.0751:[C8H12O2-H]+;453.2431:[C27H34NO5]+H+;493.2818:[C30H39NO5]+ UHFFFAOYSA RXLGMGRGCDFDRC 183.076051269478 109.1001_771.4;125.0568_518.5;139.0751_505.8;453.2431_594.3;493.2818_632.3 5 9 1303 1303_CNP0253663 0.6067707729498208 0.6215919379827212 InChI=1S/C40H50O3/c41-35-24-21-32(22-25-35)36-27-30-18-19-33-20-23-34-16-9-10-26-40(34,38(33)28-30)37(39(42)43)17-8-7-15-31(36)14-4-2-1-3-11-29-12-5-6-13-29/h5,7-8,12,18-25,28-29,31,34,36-37,41H,1-4,6,9-11,13-17,26-27H2,(H,42,43) 348.0;1044.0;1044.0;1244.0;1492.0 2 109.1001:[C]([C])[C][C]1[C]=[C][C][C]1;125.0568:[C](=[C][C][C])[C][C]C(=O)[O];139.0751:[C](=[C][C][C][C])[C][C]C(=O)[O];453.2431:[C]([C])[C][C]1[C][C]=[C][C][C](C(=O)[O])C2([C][C])[C]([C])[C]=[C]c3[c][c]c([C][C]1c4[c][c]c([c][c]4)[O])[c]c32;493.2818:[C]([C][C][C][C][C]=[C])[C][C][C]1[C][C]=[C][C][C](C(=O)[O])[C]2[C][C]=[C]c3[c][c]c([C][C]1c4[c][c]c([c][c]4)[O])[c]c32 578.37599546 CNP0173195 C40H50O3 109.1001:[C8H13]+;125.0568:[C7H9O2]+;139.0751:[C8H11O2]+;453.2431:[C31H35O3-2H]+;493.2818:[C34H38O3-H]+ UHFFFAOYSA CCDXBHASJSVJPG 166.16944875234032 109.1001_771.4;125.0568_518.5;139.0751_505.8;453.2431_594.3;493.2818_632.3 5 9 1303 1303_CNP0173195 0.5579402503852483 0.618378990854306 InChI=1S/C40H50O3/c1-28(17-13-18-30(3)21-23-35-24-22-31(4)33(6)34(35)7)15-11-12-16-29(2)19-14-20-32(5)37(42)25-38(43)40(10)27-36(41)26-39(40,8)9/h11-20,22,24-25,36,41-42H,26-27H2,1-10H3 708.0;1060.0;796.0;1408.0;796.0;2120.0;2120.0 2 109.1001:[C]1[C]C([C])([C])[C]([C])[C]1;125.0568:[C]([C])=C([C])C(=[C][C]=O)[O];139.0751:[C]1([C][C]([C])C([C])([C]1)[C]=O)[O];170.0931:[C]([C])C(=[C]C([C]([C])[C][C][O])=O)[O];184.1057:[C]1([C][C]([C])C([C])([C]1)C([C]=[C][O])=O)[O];453.2431:[C](=[C][C]=C([C])[C]=[C][C]=C([C])C#Cc([c])[c][C])[C]=C([C])[C]=[C][C]=C([C])C(=[C]C([C]([C])[C][C][O])=O)[O];493.2818:[C](=[C][C]=C([C])[C]=[C][C]=C([C])C#Cc([c][c])c([C])[c][C])[C]=C([C])[C]=[C][C]=C([C])C(=[C]C([C]([C])[C][C][O])=O)[O] 578.37599546 CNP0344092 C40H50O3 109.1001:[C8H13]+;125.0568:[C7H7O2+H]+H+;139.0751:[C8H12O2-H]+;170.0931:[C9H12O3+H]+H+;184.1057:[C10H14O3+H]+H+;453.2431:[C31H35O3-2H]+;493.2818:[C34H39O3-2H]+ UHFFFAOYSA YMIWPIXYGPMQGJ 165.31053533893308 109.1001_771.4;125.0568_518.5;139.0751_505.8;170.0931_708.2;184.1057_594.3;453.2431_594.3;493.2818_632.3 7 9 1303 1303_CNP0344092 0.552884337539461 0.5143300770888235 InChI=1S/C40H50O3/c1-28(16-12-18-30(3)20-23-35-24-22-32(5)33(6)36(35)27-41)14-10-11-15-29(2)17-13-19-31(4)21-25-37-34(7)39(43)38(42)26-40(37,8)9/h10-25,38,41-42H,26-27H2,1-9H3 896.0;1144.0;696.0;2120.0;2120.0 2 109.1001:[C](=[C][C]=[C][C])C([C])=[C];125.0568:[C](=[C])[C]=C([C])C([C][O])=O;139.0751:[C]1=[C]C([C]([C]C1([C])[C])[O])=O;453.2431:[C](=[C][C]=C([C])[C]=[C][C]=C([C])[C]=[C]c([c])[c][C][O])[C]=C([C])[C]=[C][C]=C([C])[C]=[C][C]=C([C])C([C][O])=O;493.2818:[C](=[C][C]=C([C])[C]=[C][C]=C([C])[C]=[C]c([c][c])c([C][O])[c][C])[C]=C([C])[C]=[C][C]=C([C])[C]=[C][C]=C([C])C([C][O])=O 578.37599546 CNP0396899 C40H50O3 109.1001:[C8H10+2H]+H+;125.0568:[C7H7O2+H]+H+;139.0751:[C8H10O2]+H+;453.2431:[C31H35O3-2H]+;493.2818:[C34H39O3-2H]+ UHFFFAOYSA UCKJRRHYEUZHEE 137.49526041789537 109.1001_771.4;125.0568_518.5;139.0751_505.8;453.2431_594.3;493.2818_632.3 5 9 1303 1303_CNP0396899 0.5053590560858007 0.4071766713740199 InChI=1S/C40H50O3/c1-28(17-13-19-30(3)21-23-34-32(5)36(41)25-26-39(34,7)8)15-11-12-16-29(2)18-14-20-31(4)22-24-35-33(6)38(43)37(42)27-40(35,9)10/h11-24H,25-27H2,1-10H3 896.0;1308.0;896.0;1044.0 2 109.1001:[C](=[C][C]=[C][C])C([C])=[C];125.0568:C([C][C]([C])[C])(C([C])=O)=O;139.0751:[C]1=[C]C(C([C]C1([C])[C])=O)=O;493.2818:[C](=[C][C]=[C][C]=[C][C]=C([C])[C]=[C][C]=C([C])[C]=O)[C]=C([C])[C]=[C][C]=C([C])[C]=[C]C1=C([C])C(C([C]C1([C])[C])=O)=O 578.37599546 CNP0304460 C40H50O3 109.1001:[C8H10+2H]+H+;125.0568:[C7H8O2]+H+;139.0751:[C8H8O2+2H]+H+;493.2818:[C34H37O3]+ UHFFFAOYSA NSYPNSFIWGEWNN 108.85006528014932 109.1001_771.4;125.0568_518.5;139.0751_505.8;493.2818_632.3 4 9 1303 1303_CNP0304460 0.46381833384919624 0.4071766713740199 InChI=1S/C40H50O3/c1-28(17-13-19-30(3)21-23-34-32(5)36(41)25-26-39(34,7)8)15-11-12-16-29(2)18-14-20-31(4)22-24-35-33(6)38(43)37(42)27-40(35,9)10/h11-24,27,42H,25-26H2,1-10H3 896.0;1308.0;896.0;1044.0 2 109.1001:[C](=[C][C]=[C][C])C([C])=[C];125.0568:C(=[C][C]([C])[C])(C([C])=O)[O];139.0751:[C]1=[C]C(C(=[C]C1([C])[C])[O])=O;493.2818:[C](=[C][C]=[C][C]=[C][C]=C([C])[C]=[C][C]=C([C])[C]=O)[C]=C([C])[C]=[C][C]=C([C])[C]=[C]C1=C([C])C(C(=[C]C1([C])[C])[O])=O 578.37599546 CNP0343984 C40H50O3 109.1001:[C8H10+2H]+H+;125.0568:[C7H8O2]+H+;139.0751:[C8H8O2+2H]+H+;493.2818:[C34H37O3]+ UHFFFAOYSA VBHQMCFBEAFHFY 108.85006528014932 109.1001_771.4;125.0568_518.5;139.0751_505.8;493.2818_632.3 4 9 1303 1303_CNP0343984 0.48972299861075547 0.4035462619712046 InChI=1S/C33H54O8/c1-16(2)7-10-23(35)17(3)26-25(41-31-30(39)29(38)28(37)18(4)40-31)14-22-21-9-8-19-13-20(34)11-12-32(19,5)27(21)24(36)15-33(22,26)6/h7-8,17-18,20-31,34-39H,9-15H2,1-6H3 708.0;796.0 2 109.1001:[C]([C]=C([C])[C])[C][C][C];493.2818:[C]1[C]=C2[C][C]([C][C]C2([C])[C]3[C]1[C]4[C][C]([C]([C][C][O])C4([C])[C][C]3[O])O[C]5[C]([C]([C]([C]([C])O5)[O])[O])[O])[O] 578.381868688 CNP0162876 C33H54O8 109.1001:[C8H13]+;493.2818:[C27H42O8-H]+ UHFFFAOYSA LRONDGZWCVNLRJ 107.8795521631856 109.1001_771.4;493.2818_632.3 2 9 1303 1303_CNP0162876 0.6258091000723172 0.3974999723882182 InChI=1S/C33H54O8/c1-17-6-11-33(39-15-17)18(2)26-24(41-33)13-22-20-12-25(40-29-28(37)27(36)23(35)16-38-29)32(5)14-19(34)7-10-31(32,4)21(20)8-9-30(22,26)3/h17-29,34-37H,6-16H2,1-5H3 1056.0;1256.0;1492.0;1056.0 2 109.1001:[C]1[C][C][C][C]([C])[C]1[C];125.0568:[C]1[C][C][C]OC1([C][C])[O];139.0751:[C]1([C])[C][C]([C])OC1([C])O[C];493.2818:[C]1[C][C]2[C]([C][C](C3([C])[C][C]([C][C]C23[C])[O])O[C]4[C]([C]([C]([C]O4)[O])[O])[O])[C]5[C][C]6[C]([C][C]([O])O6)C15[C] 578.3818686879998 CNP0194354 C33H54O8 109.1001:[C8H12]+H+;125.0568:[C7H11O2-2H]+;139.0751:[C8H12O2-H]+;493.2818:[C27H41O8]+ UHFFFAOYSA XRFFBZMDSHMERQ 106.26320461166732 109.1001_771.4;125.0568_518.5;139.0751_505.8;493.2818_632.3 4 9 1303 1303_CNP0194354 0.5075108617258032 0.3974999723882182 InChI=1S/C33H54O8/c1-17-7-12-33(38-16-17)18(2)26-24(41-33)14-23-21-6-5-19-13-20(8-10-31(19,3)22(21)9-11-32(23,26)4)39-30-29(37)28(36)27(35)25(15-34)40-30/h17-30,34-37H,5-16H2,1-4H3 1056.0;1256.0;1492.0;1056.0 2 109.1001:[C]1[C][C][C][C]([C])[C]1[C];125.0568:[C]1[C][C][C]OC1([C][C])[O];139.0751:[C]1([C])[C][C]([C])OC1([C])O[C];493.2818:[C]1[C][C]2[C][C]([C][C]C2([C])[C]3[C][C]C4([C])[C]([C][C]5[C]4[C][C]([O])O5)[C]13)O[C]6[C]([C]([C]([C]([C][O])O6)[O])[O])[O] 578.3818686879999 CNP0225155 C33H54O8 109.1001:[C8H13]+;125.0568:[C7H11O2-2H]+;139.0751:[C8H12O2-H]+;493.2818:[C27H41O8]+ UHFFFAOYSA ZNEIIZNXGCIAAL 106.26320461166732 109.1001_771.4;125.0568_518.5;139.0751_505.8;493.2818_632.3 4 9 1303 1303_CNP0225155 0.5075108617258032 0.3966247835084631 InChI=1S/C33H54O8/c1-16-8-11-33(38-15-16)17(2)26-24(41-33)14-23-21-7-6-19-12-20(34)13-25(32(19,5)22(21)9-10-31(23,26)4)40-30-29(37)28(36)27(35)18(3)39-30/h16-30,34-37H,6-15H2,1-5H3 1404.0;1256.0;1256.0;1056.0 2 109.1001:[C]([C])C1([C])[C][C][C][C]1;125.0568:[C]1[C][C][C]OC1([C][C])[O];139.0751:[C]1([C])[C][C]([C][C]([C]1[C])[O])[O];493.2818:[C]1[C][C]2[C][C]([C][C](C2([C])[C]3[C][C]C4([C])[C]([C][C]5[C]4[C][C]([O])O5)[C]13)O[C]6[C]([C]([C]([C]([C])O6)[O])[O])[O])[O] 578.381868688 CNP0205715 C33H54O8 109.1001:[C8H12]+H+;125.0568:[C7H11O2-2H]+;139.0751:[C8H13O2-2H]+;493.2818:[C27H41O8]+ UHFFFAOYSA FYUIDFGRAOPZPR 106.02924138786 109.1001_771.4;125.0568_518.5;139.0751_505.8;493.2818_632.3 4 9 1303 1303_CNP0205715 0.5031292368128262 0.3966247835084631 InChI=1S/C33H54O8/c1-16-6-11-33(38-15-16)17(2)26-25(41-33)14-22-20-13-24(40-30-29(37)28(36)27(35)18(3)39-30)23-12-19(34)7-9-31(23,4)21(20)8-10-32(22,26)5/h16-30,34-37H,6-15H2,1-5H3 1404.0;1256.0;1256.0;1056.0 2 109.1001:[C]([C])C1([C])[C][C][C][C]1;125.0568:[C]1[C][C][C]OC1([C][C])[O];139.0751:[C]1[C][C]([C][C]([C][O])[C]1[C])[O];493.2818:[C]1[C][C]([C][C]2[C]([C][C]3[C]([C][C]C4([C])[C]3[C][C]5[C]4[C][C]([O])O5)C12[C])O[C]6[C]([C]([C]([C]([C])O6)[O])[O])[O])[O] 578.3818686879998 CNP0290570 C33H54O8 109.1001:[C8H12]+H+;125.0568:[C7H11O2-2H]+;139.0751:[C8H13O2-2H]+;493.2818:[C27H41O8]+ UHFFFAOYSA UJJOTHZQHRLIPY 106.02924138786 109.1001_771.4;125.0568_518.5;139.0751_505.8;493.2818_632.3 4 9 1303 1303_CNP0290570 0.5071556347107419 0.3878325069433762 InChI=1S/C33H54O8/c1-7-38-23-12-17(2)24-20(40-23)14-31(6)21-13-18(34)27-29(3,4)22(41-28-26(37)25(36)19(35)15-39-28)8-9-33(27)16-32(21,33)11-10-30(24,31)5/h17-28,34-37H,7-16H2,1-6H3 1492.0;1244.0;1244.0;1592.0;1492.0 2 109.1001:[C][C][C]([C])[C][C]([C])[C];125.0568:[C]1([C])[C][C](O[C])O[C][C]1;139.0751:[C]1([C])[C][C](O[C])O[C]([C])[C]1;170.0931:[C][C][C]([C]([C])[C])O[C]([C][O])O[C];493.2818:[C]([C])O[C]O[C]1[C]C2([C])[C]3[C][C]([C]C4([C][C][C]O[C]5[C]([C]([C]([C]O5)[O])[O])[O])[C]C34[C][C]C2([C])[C]1)[O] 578.3818686879999 CNP0152421 C33H54O8 109.1001:[C8H14-H]+;125.0568:[C7H11O2-2H]+;139.0751:[C8H13O2-2H]+;170.0931:[C9H16O3-2H]+;493.2818:[C27H42O8-H]+ UHFFFAOYSA ALNVNVITMZYFHZ 103.67881233493488 109.1001_771.4;125.0568_518.5;139.0751_505.8;170.0931_708.2;493.2818_632.3 5 9 1303 1303_CNP0152421 0.5037004398072147 0.359176304998023 InChI=1S/C40H50O3/c1-28(17-13-19-30(3)21-23-35-32(5)25-34(41)26-39(35,7)8)15-11-12-16-29(2)18-14-20-31(4)22-24-36-33(6)38(43)37(42)27-40(36,9)10/h11-20,34,37,41-42H,25-27H2,1-10H3 896.0;1408.0;696.0;1492.0 2 109.1001:[C](=[C][C]=[C][C])C([C])=[C];125.0568:[C]([C][C]([C])[C])(C([C])=O)[O];139.0751:[C]1=[C]C([C]([C]C1([C])[C])[O])=O;493.2818:[C](=[C][C]=C([C])[C]=[C][C]=C([C])C#C[C]=C([C])[C][C]([C])[O])[C]=C([C])[C]=[C][C]=C([C])C#C[C]=C([C])C([C]([C])[O])=O 578.37599546 CNP0358640 C40H50O3 109.1001:[C8H10+2H]+H+;125.0568:[C7H10O2-H]+;139.0751:[C8H10O2]+H+;493.2818:[C34H38O3-H]+ UHFFFAOYSA MMOXINAUTUSUTD 96.01818324754886 109.1001_771.4;125.0568_518.5;139.0751_505.8;493.2818_632.3 4 9 1303 1303_CNP0358640 0.44418310831010605 0.3315979860862753 InChI=1S/C40H50O3/c1-28(17-13-18-30(3)21-22-36-32(5)23-34(41)26-39(36,7)8)15-11-12-16-29(2)19-14-20-31(4)38(43)25-37-33(6)24-35(42)27-40(37,9)10/h11-20,24-25,34,41H,23,26-27H2,1-10H3 896.0;1144.0;1492.0 2 109.1001:[C](=[C][C]=[C][C])C([C])=[C];139.0751:[C]([C]C([C])([C])[C]=[C][C]=O)=O;493.2818:[C](=[C][C]=C([C])[C]=[C][C]=C([C])C#C[C]=C([C])[C][C]([C])[O])[C]=C([C])[C]=[C][C]=C([C])C([C]=[C]C([C])=[C]C([C])=O)=O 578.37599546 CNP0205386 C40H50O3 109.1001:[C8H10+2H]+H+;139.0751:[C8H9O2+H]+H+;493.2818:[C34H38O3-H]+ UHFFFAOYSA VLTTXUMXZICUTM 88.64570337602139 109.1001_771.4;139.0751_505.8;493.2818_632.3 3 9 1303 1303_CNP0205386 0.4326534138058568 0.1620789792039698 InChI=1S/C33H54O8/c1-19(10-9-14-30(5,6)37)25-11-12-26-24-17-29(41-22(4)36)33(38)18-23(39-20(2)34)16-28(40-21(3)35)32(33,8)27(24)13-15-31(25,26)7/h19,23-29,37-38H,9-18H2,1-8H3 908.0;1492.0;1492.0;1056.0;1492.0 2 109.1001:[C]([C][C][C]([C])[C])[C][C];125.0568:C([C])(=O)O[C][C][C][C][C];139.0751:C([C])(=O)O[C]([C])[C]([C])[C][C];170.0931:C([C])(=O)O[C]1[C][C][C][C]([C]1[C])[O];184.1057:C([C])(=O)O[C]1[C][C][C]([C])[C]([C])[C]1[O] 578.3818686879999 CNP0197817 C33H54O8 109.1001:[C8H15-2H]+;125.0568:[C7H10O2-H]+;139.0751:[C8H12O2-H]+;170.0931:[C9H13O3]+H+;184.1057:[C10H14O3+H]+H+ UHFFFAOYSA POOPNSGVCBNPLI 43.328384721447854 109.1001_771.4;125.0568_518.5;139.0751_505.8;170.0931_708.2;184.1057_594.3 5 9 1303 1303_CNP0197817 0.44051915296434396 0.1440765472449283 InChI=1S/C33H54O8/c1-19-20(2)28(41-26(19)18-34)29(36)32(5,37)27-10-13-33(38)23-17-25(35)24-16-21(40-15-7-14-39-6)8-11-30(24,3)22(23)9-12-31(27,33)4/h17,19-22,24,26-29,34,36-38H,7-16,18H2,1-6H3 808.0;896.0;808.0 2 139.0751:[C]1([C])[C]([C])[C]([C][O])O[C]1[C];170.0931:[C]1([C])[C]([C])[C]([C]([C]([C])[O])[O])O[C]1;184.1057:[C]1([C])[C]([C])[C]([C]([C]([C])[O])[O])O[C]1[C] 578.3818686879999 CNP0269665 C33H54O8 139.0751:[C8H12O2-H]+;170.0931:[C9H16O3-2H]+;184.1057:[C10H17O3-H]+ UHFFFAOYSA MKVBTUNCMLSADI 38.51581555502055 139.0751_505.8;170.0931_708.2;184.1057_594.3 3 9 1303 1303_CNP0269665 0.605931005997033 0.0816007476650852 InChI=1S/C40H50O3/c1-30(20-14-23-33(4)24-15-21-32(3)19-12-13-26-35(6)41)17-10-11-18-31(2)22-16-25-34(5)27-28-37-36(7)39(43)38(42)29-40(37,8)9/h10-28,38,42H,29H2,1-9H3 896.0;1144.0;696.0 2 109.1001:[C](=[C][C]=[C][C])C([C])=[C];125.0568:[C](=[C])[C]=C([C])C([C][O])=O;139.0751:[C]1=[C]C([C]([C]C1([C])[C])[O])=O 578.37599546 CNP0343931 C40H50O3 109.1001:[C8H10+2H]+H+;125.0568:[C7H7O2+H]+H+;139.0751:[C8H10O2]+H+ UHFFFAOYSA QQQGKROJPRSZGA 21.81423282498069 109.1001_771.4;125.0568_518.5;139.0751_505.8 3 9 1303 1303_CNP0343931 0.37582415853569834 0.0722023779584476 InChI=1S/C33H54O8/c1-17(2)23(34)10-7-18(3)22-15-24(35)27-19-8-9-21-28(37)26(41-31-30(39-6)29(38)25(36)16-40-31)12-14-32(21,4)20(19)11-13-33(22,27)5/h8,11,17-18,21-31,34-38H,7,9-10,12-16H2,1-6H3 908.0;1256.0;1256.0 2 109.1001:[C]([C][C][C])[C][C]([C])[C];125.0568:[C]1[C][C]([C]([C][C]1[C])[O])[O];139.0751:[C]1[C][C]([C]([C]([C])[C]1[C])[O])[O] 578.3818686879999 CNP0018441 C33H54O8 109.1001:[C8H15-2H]+;125.0568:[C7H11O2-2H]+;139.0751:[C8H13O2-2H]+ UHFFFAOYSA MPMALDGLKPONSN 19.30177759850046 109.1001_771.4;125.0568_518.5;139.0751_505.8 3 9 1303 1303_CNP0018441 0.4834790743712425 1.0 InChI=1S/C29H46O6/c1-18(2)8-7-9-19(3)23-10-11-24(27(23,5)14-15-30)22-16-25(32)29(34)17-21(35-20(4)31)12-13-28(29,6)26(22)33/h15-16,18-19,21,23-25,32,34H,7-14,17H2,1-6H3 1244.0;1244.0;1256.0;1156.0;1056.0;1044.0;908.0;1144.0;696.0;348.0 2 95.0857:[C]([C])[C]([C])[C][C][C];97.0268:[C][C][C]([C])O[C]=O;125.0568:[C]1[C][C]([C][C]([C]1[C])[O])[O];126.0639:[C]1[C][C]([C][C]([C]1[C])[O])[O];139.0735:[C]1[C][C][C][C](C1([C])[C]=O)[O];155.0668:[C]1[C][C]([C][C]([C]1[C])[O])O[C]=O;213.1113:[C]1[C][C]([C]C2([C]([C]=[C]C(C12[C])=O)[O])[O])[O];227.1218:[C]1[C][C]([C]C([C]([C]=[C])[O])([C]1[C])[O])OC([C])=O;365.1955:[C]([C])[C](C1=[C][C](C2([C][C]([C][C]C2([C])C1=O)OC([C])=O)[O])[O])[C]([C])[C][C]=O;405.2242:[C]1[C][C]([C][C])C([C])([C][C]=O)[C]1C2=[C][C](C3([C][C]([C][C]C3([C])C2=O)OC([C])=O)[O])[O] 490.329439192 CNP0356224 C29H46O6 95.0857:[C7H13-2H]+;97.0268:[C5H7O2-2H]+;125.0568:[C7H11O2-2H]+;126.0639:[C7H11O2-H]+;139.0735:[C8H11O2]+;155.0668:[C8H11O3]+;213.1113:[C11H14O4+2H]+H+;227.1218:[C12H17O4+H]+H+;365.1955:[C20H28O6]+H+;405.2242:[C23H33O6]+ UHFFFAOYSA NQLGGBRFCXOFNZ 302.89004297128304 95.0857_407.3;97.0268_376.5;125.0568_999.0;126.0639_668.6;139.0735_315.1;155.0668_430.3;213.1113_322.8;227.1218_545.6;365.1955_545.6;405.2242_591.7 10 11 1305 1305_CNP0356224 1.0 0.9783084480374618 InChI=1S/C29H46O6/c1-17(2)7-6-8-18(3)21-9-10-22-23-13-24(34-19(4)31)28(33)14-20(32)11-12-27(28,16-30)29(23)25(35-29)15-26(21,22)5/h13,17-18,20-22,24-25,30,32-33H,6-12,14-16H2,1-5H3 1044.0;1392.0;1156.0;1056.0;1392.0;1256.0;1420.0;1392.0;696.0;348.0 2 95.0857:[C]1[C][C]C([C])([C])[C]1;97.0268:C([C])(=O)O[C][C]=[C];125.0568:[C]1[C][C]([C][C]([C]1[C])[O])[O];126.0639:[C]1[C][C]([C][C]([C]1[C])[O])[O];139.0735:[C]([C])[C][C]=[C][C]OC([C])=O;155.0668:[C]1[C][C]([C]C([C])([C]1[C][O])[O])[O];213.1113:[C]1[C][C]([C]C([C]([C])OC([C])=O)([C]1[C])[O])[O];227.1218:[C]1[C][C]([C][C](C1([C][O])[C]2[C]([C][C][C])O2)[O])[O];365.1955:[C]([C])[C]1C2=[C][C](C3([C][C]([C][C]C3([C][O])C24[C]([C][C]1[C])O4)[O])[O])OC([C])=O;405.2242:[C]1[C][C]([C][C])C2([C])[C][C]3C4(C(=[C][C](C5([C][C]([C][C]C54[C][O])[O])[O])OC([C])=O)[C]12)O3 490.3294391919999 CNP0206416 C29H46O6 95.0857:[C7H11]+;97.0268:[C5H5O2]+;125.0568:[C7H10O2-H]+;126.0639:[C7H10O2]+;139.0735:[C8H10O2]+H+;155.0668:[C8H13O3-2H]+;213.1113:[C11H15O4+H]+H+;227.1218:[C12H18O4]+H+;365.1955:[C20H28O6]+H+;405.2242:[C23H33O6]+ UHFFFAOYSA HDUDIWVTPSZRBL 296.319887865236 95.0857_407.3;97.0268_376.5;125.0568_999.0;126.0639_668.6;139.0735_315.1;155.0668_430.3;213.1113_322.8;227.1218_545.6;365.1955_545.6;405.2242_591.7 10 11 1305 1305_CNP0206416 0.946879101724138 0.9647259639939892 InChI=1S/C29H46O6/c1-17(2)7-6-8-18(3)21-9-10-22-23-13-24(35-19(4)30)28(32)14-20(31)11-12-27(28)16-34-25(29(23,27)33)15-26(21,22)5/h13,17-18,20-22,24-25,31-33H,6-12,14-16H2,1-5H3 1044.0;1392.0;1392.0;1392.0;1392.0;1492.0;1668.0;1392.0;696.0;348.0 2 95.0857:[C]1[C][C]C([C])([C])[C]1;97.0268:C([C])(=O)O[C][C]=[C];125.0568:C([C])(=O)O[C][C]=[C][C][C];126.0639:[C]([C])[C]1[C]O[C]([C])[C]1[O];139.0735:[C]([C])[C][C]=[C][C]OC([C])=O;155.0668:[C]([C][C][O])[C]1[C]O[C]([C])[C]1[O];213.1113:[C]1[C][C]([C]C([C]([C])OC([C])=O)([C]1[C])[O])[O];227.1218:[C]1[C][C]([C][C](C12[C]O[C]([C][C][C])[C]2[O])[O])[O];365.1955:[C]([C])[C]1C2=[C][C](C3([C][C]([C][C]C43[C]O[C]([C][C]1[C])C24[O])[O])[O])OC([C])=O;405.2242:[C]1[C][C]([C][C])C2([C])[C][C]3C4(C(=[C][C](C5([C][C]([C][C]C54[C]O3)[O])[O])OC([C])=O)[C]12)[O] 490.3294391919999 CNP0169885 C29H46O6 95.0857:[C7H11]+;97.0268:[C5H5O2]+;125.0568:[C7H8O2]+H+;126.0639:[C7H10O2]+;139.0735:[C8H10O2]+H+;155.0668:[C8H12O3-H]+;213.1113:[C11H16O4]+H+;227.1218:[C12H18O4]+H+;365.1955:[C20H28O6]+H+;405.2242:[C23H33O6]+ UHFFFAOYSA YFELDVCHWPQROP 292.20588868965183 95.0857_407.3;97.0268_376.5;125.0568_999.0;126.0639_668.6;139.0735_315.1;155.0668_430.3;213.1113_322.8;227.1218_545.6;365.1955_545.6;405.2242_591.7 10 11 1305 1305_CNP0169885 0.962901536171824 0.8761898452175071 InChI=1S/C29H46O6/c1-8-19(2)17-26(32)34-16-14-20(3)9-11-22-21(4)10-12-23-28(5,6)24(13-15-29(22,23)7)35-27(33)18-25(30)31/h10,14,19,22-24H,8-9,11-13,15-18H2,1-7H3,(H,30,31) 1044.0;796.0;796.0;696.0;796.0;1056.0;1044.0;696.0;1044.0;696.0 2 95.0857:[C]([C])[C]C([C])=[C][C];97.0268:[C]([C]=[C][C])O[C]=O;125.0568:[C]([C]=C([C])[C])OC([C])=O;126.0639:[C]([C]=C([C])[C])OC([C])=O;139.0735:[C]([C]=[C][C])OC([C][C][C])=O;155.0668:[C]([C])([C]([C])[C])OC([C][C]=O)=O;213.1113:[C]([C][C]([C]([C])[C])OC([C]C(=O)[O])=O)[C][C];227.1218:[C]1[C][C](C([C])([C])[C][C]1[C])OC([C]C(=O)[O])=O;365.1955:[C]([C]C([C])=[C][C]O[C]=O)[C]C1([C])[C][C][C](C([C])([C])[C]1)OC([C]C(=O)[O])=O;405.2242:[C]([C][C]=[C][C]O[C]=O)[C]1C([C])=[C][C][C]2C([C])([C])[C]([C][C]C12[C])OC([C]C(=O)[O])=O 490.329439192 CNP0234792 C29H46O6 95.0857:[C7H11]+;97.0268:[C5H6O2-H]+;125.0568:[C7H10O2-H]+;126.0639:[C7H10O2]+;139.0735:[C8H12O2-H]+;155.0668:[C8H10O3]+H+;213.1113:[C11H17O4]+;227.1218:[C12H18O4]+H+;365.1955:[C20H29O6]+;405.2242:[C23H32O6]+H+ UHFFFAOYSA LNTHUFPQIZBBTI 265.38917986893256 95.0857_407.3;97.0268_376.5;125.0568_999.0;126.0639_668.6;139.0735_315.1;155.0668_430.3;213.1113_322.8;227.1218_545.6;365.1955_545.6;405.2242_591.7 10 11 1305 1305_CNP0234792 0.9388688649692369 0.8476125661740213 InChI=1S/C29H46O6/c1-5-6-10-15-25-18-23(19-28(33-4)29(25)32)16-17-26(34-21(2)30)20-27(35-22(3)31)24-13-11-8-7-9-12-14-24/h18-19,24,26-27,32H,5-17,20H2,1-4H3 1244.0;1244.0;896.0;1144.0;896.0;1044.0;1044.0;696.0;696.0 2 95.0857:[C]([C])[C][C][C][C][C];97.0268:C([C])(=O)O[C][C][C];125.0568:[c]1[c][c]c(c([c]1)O[C])[O];126.0639:[C]([C])[C][C][C]OC([C])=O;139.0735:[c]1[c]c([C])c(c([c]1)O[C])[O];213.1113:[C]([C])[C][C][C]([C][C]OC([C])=O)OC([C])=O;227.1218:[C]([C])[C][C]([C])[C]([C][C]OC([C])=O)OC([C])=O;365.1955:[C]([C])[C][C]c1[c]c([C][C][C]([C][C]OC([C])=O)OC([C])=O)[c]c(c1[O])O[C];405.2242:[C]1[C][C][C][C][C]([C][C]1)[C]([C][C]([C][C]c2[c][c]c(c([c]2)O[C])[O])O[C]=O)OC([C])=O 490.329439192 CNP0267258 C29H46O6 95.0857:[C7H13-2H]+;97.0268:[C5H7O2-2H]+;125.0568:[C7H6O2+2H]+H+;126.0639:[C7H11O2-H]+;139.0735:[C8H8O2+2H]+H+;213.1113:[C11H17O4]+;227.1218:[C12H19O4]+;365.1955:[C20H28O6]+H+;405.2242:[C23H32O6]+H+ UHFFFAOYSA MBFUERCVBYFXAP 256.7334065914488 95.0857_407.3;97.0268_376.5;125.0568_999.0;126.0639_668.6;139.0735_315.1;213.1113_322.8;227.1218_545.6;365.1955_545.6;405.2242_591.7 9 11 1305 1305_CNP0267258 0.6069766216897823 0.8384018849471085 InChI=1S/C29H46O6/c1-16(30)34-19-13-22-28(6)12-9-20-26(3,4)10-8-11-27(20,5)21(28)14-23(35-17(2)31)29(22,7)24-18(19)15-33-25(24)32/h18-25,32H,8-15H2,1-7H3 1492.0;1256.0;1492.0;1392.0;1492.0;1056.0;696.0;1156.0;796.0;796.0 2 95.0857:[C]([C])[C]([C])[C][C][C];97.0268:[C]1([C]O[C]([C]1)[O])[C];125.0568:[C]1[C]O[C]([C]1[C]([C])[C])[O];126.0639:[C]1[C]O[C]([C]1[C]([C])[C])[O];139.0735:C([C])(=O)O[C][C][C][C]([C])[C];155.0668:C([C])(=O)O[C]([C])[C]1[C]O[C][C]1;213.1113:C([C])(=O)O[C]1[C][C][C]([C])[C]2[C]1[C]O[C]2[O];227.1218:C([C])(=O)O[C]C1([C])[C][C][C][C]2[C]O[C]([C]21)[O];365.1955:[C]([C])C1([C])[C][C][C](C2([C])[C]1[C][C]([C]3[C]O[C]([C]32)[O])OC([C])=O)OC([C])=O;405.2242:[C]1[C][C][C]([C])[C]2[C][C](C3([C])[C]([C][C]([C]4[C]O[C]([C]43)[O])OC([C])=O)C12[C])OC([C])=O 490.3294391919999 CNP0106913 C29H46O6 95.0857:[C7H12-H]+;97.0268:[C5H7O2-2H]+;125.0568:[C7H10O2-H]+;126.0639:[C7H10O2]+;139.0735:[C8H12O2-H]+;155.0668:[C8H10O3]+H+;213.1113:[C11H16O4]+H+;227.1218:[C12H17O4+H]+H+;365.1955:[C20H30O6-H]+;405.2242:[C23H34O6-H]+ UHFFFAOYSA SYOILYZIQJEUHN 253.9435829588344 95.0857_407.3;97.0268_376.5;125.0568_999.0;126.0639_668.6;139.0735_315.1;155.0668_430.3;213.1113_322.8;227.1218_545.6;365.1955_545.6;405.2242_591.7 10 11 1305 1305_CNP0106913 0.7127843831527287 0.7707018705134862 InChI=1S/C29H46O6/c1-24(2)10-11-28(14-24)21(33)13-27(5)17(22(28)34)6-7-19-25(3)12-18(32)23(35)29(15-30,16-31)20(25)8-9-26(19,27)4/h6,18-22,30-34H,7-16H2,1-5H3 796.0;1492.0;1392.0;1244.0;1044.0;796.0;1044.0;1492.0;796.0 2 95.0857:[C]1[C]C([C])([C])[C][C]1;125.0568:[C]([C][C]([C])[C][C])([C]=O)[O];126.0639:[C]([C][C]([C])[C][C])([C]=O)[O];139.0735:[C]1[C][C]([C])[C]C1([C][O])[C][O];155.0668:[C]1([C][C]([C])[C][C]([C][O])C1=O)[O];213.1113:[C][C][C]1[C]([C])[C][C](C(C1([C][O])[C][O])=O)[O];227.1218:[C]1([C]C([C])([C][C])[C]([C])C([C][O])([C][O])C1=O)[O];365.1955:[C]1[C]=C([C][O])C([C])([C][C][O])[C]([C])[C]1C2([C])[C][C](C(C([C][O])([C][O])[C]2)=O)[O];405.2242:[C]1[C]=C2[C]([C][C]([C]C2([C])C3([C])[C][C][C]4C([C])([C][C](C(C4([C][O])[C][O])=O)[O])[C]13)[O])[O] 490.3294391919999 CNP0391998 C29H46O6 95.0857:[C7H12-H]+;125.0568:[C7H10O2-H]+;126.0639:[C7H10O2]+;139.0735:[C8H13O2-2H]+;155.0668:[C8H10O3]+H+;213.1113:[C11H18O4-H]+;227.1218:[C12H19O4]+;365.1955:[C20H30O6-H]+;405.2242:[C23H34O6-H]+ UHFFFAOYSA JHBHOQUCYCPBDF 233.43792267787805 95.0857_407.3;125.0568_999.0;126.0639_668.6;139.0735_315.1;155.0668_430.3;213.1113_322.8;227.1218_545.6;365.1955_545.6;405.2242_591.7 9 11 1305 1305_CNP0391998 0.7303164598170778 0.7592609073966701 InChI=1S/C29H46O6/c1-10-19(5)27(33)34-24-21(7)28(8,15-14-18(4)16-23(30)31)22-13-11-12-20(6)29(22,9)25(24)35-26(32)17(2)3/h10,12,17-18,21-22,24-25H,11,13-16H2,1-9H3,(H,30,31) 1044.0;1044.0;1044.0;1044.0;796.0;1256.0;696.0;1044.0;1244.0;1244.0 2 95.0857:[C]([C][C])=C([C])[C][C];97.0268:C([C])(=[C])C(=O)O[C];125.0568:C([C])(=[C])C(=O)O[C][C][C];126.0639:C([C])(=[C])C(=O)O[C][C][C];139.0735:[C]([C])=C([C])C(=O)O[C][C][C];155.0668:[C]([C])([C])C(=O)O[C][C]([C][C])[O];213.1113:[C]([C])=C([C])C(=O)O[C][C]OC([C]([C])[C])=O;227.1218:[C]([C][C]([C])[C]C(=O)[O])[C]([C])[C]([C])[C]O[C]=O;365.1955:[C]([C][C]([C])[C]C(=O)[O])[C]([C])[C]([C])[C]([C]OC([C]([C])[C])=O)OC(C([C])=[C])=O;405.2242:[C]([C][C]([C])[C]C(=O)[O])C1([C])[C]([C])[C]([C]([C]([C])[C]1)OC([C]([C])[C])=O)OC(C([C])=[C])=O 490.329439192 CNP0299366 C29H46O6 95.0857:[C7H11]+;97.0268:[C5H5O2]+;125.0568:[C7H9O2]+;126.0639:[C7H9O2]+H+;139.0735:[C8H12O2-H]+;155.0668:[C8H13O3-2H]+;213.1113:[C11H16O4]+H+;227.1218:[C12H19O4]+;365.1955:[C20H31O6-2H]+;405.2242:[C23H35O6-2H]+ UHFFFAOYSA BGBJXSWJIMAZFH 229.97256886779277 95.0857_407.3;97.0268_376.5;125.0568_999.0;126.0639_668.6;139.0735_315.1;155.0668_430.3;213.1113_322.8;227.1218_545.6;365.1955_545.6;405.2242_591.7 10 11 1305 1305_CNP0299366 0.8815782207585388 0.5712319010643013 InChI=1S/C29H46O6/c1-15(2)13-22(32)35-23-24(33)26(4,5)20-10-9-18-17(28(20,7)25(23)34)11-12-27(6)19(16(3)30)14-21(31)29(18,27)8/h15-16,19-20,23-25,30,33-34H,9-14H2,1-8H3 1656.0;1244.0;1056.0;1056.0;1044.0;1056.0;1044.0;1044.0;1044.0 2 95.0857:[C]([C][C])[C][C]([C])[C];97.0268:[C]([C])[C]C(=O)O[C];125.0568:[C]([C])([C])[C]C(=O)O[C][C];126.0639:[C]([C])([C])[C]C(=O)O[C][C];139.0735:[C]1([C]C([C]([C])[C]1[C])=O)[C][O];155.0668:[C]([C])([C])[C]C(=O)O[C]([C])[C][O];213.1113:C([C])(=O)O[C]1[C](C([C])([C])[C][C]([C])[C]1[O])[O];227.1218:[C]1([C])C([C])([C])[C]([C]([C]([C]1[C])[O])OC([C])=O)[O];405.2242:[C]1[C]C2=C([C][C]C3([C])[C]([C]C(C23[C])=O)[C]([C])[O])C([C])([C]1)[C]([C]([C][O])OC([C])=O)[O] 490.329439192 CNP0168363 C29H46O6 95.0857:[C7H11]+;97.0268:[C5H7O2-2H]+;125.0568:[C7H9O2]+;126.0639:[C7H9O2]+H+;139.0735:[C8H11O2]+;155.0668:[C8H10O3]+H+;213.1113:[C11H17O4]+;227.1218:[C12H19O4]+;405.2242:[C23H33O6]+ UHFFFAOYSA UUZGDUUMSXNTFL 173.02045505993394 95.0857_407.3;97.0268_376.5;125.0568_999.0;126.0639_668.6;139.0735_315.1;155.0668_430.3;213.1113_322.8;227.1218_545.6;405.2242_591.7 9 11 1305 1305_CNP0168363 0.8084790604914353 0.5683108452520211 InChI=1S/C29H46O6/c1-16-9-12-28(23(33)34)14-26(5)18(22(28)17(16)2)7-8-19-24(3)11-10-20(31)27(6,15-30)29(24,35)21(32)13-25(19,26)4/h7,16-17,19-22,30-32,35H,8-15H2,1-6H3,(H,33,34) 1392.0;1492.0;1492.0;1392.0;1044.0;1244.0;1592.0;1592.0;796.0 2 95.0857:[C]([C])[C]([C])[C][C]=[C];97.0268:C([C])([C])([C])C(=O)[O];125.0568:[C]([C])[C]C([C])([C])C(=O)[O];126.0639:[C]([C])[C]C([C])([C])C(=O)[O];139.0735:[C]1[C][C][C]([C])[C][C]1C(=O)[O];155.0668:[C]1[C][C](C([C])([C][O])[C]([C]1)[O])[O];213.1113:[C]1[C][C](C([C])([C][O])C([C][O])(C1([C])[C])[O])[O];227.1218:[C]1[C][C](C([C])([C][O])C([C]([C])[O])(C1([C])[C])[O])[O];405.2242:[C]1[C]=C2[C][C]([C]C2([C])C3([C])[C][C](C4(C([C])([C][C][C](C4([C])[C][O])[O])[C]13)[O])[O])C(=O)[O] 490.3294391919999 CNP0327766 C29H46O6 95.0857:[C7H10]+H+;97.0268:[C5H6O2-H]+;125.0568:[C7H10O2-H]+;126.0639:[C7H10O2]+;139.0735:[C8H11O2]+;155.0668:[C8H13O3-2H]+;213.1113:[C11H19O4-2H]+;227.1218:[C12H21O4-2H]+;405.2242:[C23H34O6-H]+ UHFFFAOYSA PXTIIUMXCZPMLL 172.1356963394309 95.0857_407.3;97.0268_376.5;125.0568_999.0;126.0639_668.6;139.0735_315.1;155.0668_430.3;213.1113_322.8;227.1218_545.6;405.2242_591.7 9 11 1305 1305_CNP0327766 0.6590300313243799 0.561570962319499 InChI=1S/C29H46O6/c1-16(2)17(3)15-25(32)18(4)23(30)10-9-21-19-7-8-22-26(27(33)34)24(31)12-13-28(22,5)20(19)11-14-29(21,6)35/h16,18,21-22,24-26,31-32,35H,3,7-15H2,1-2,4-6H3,(H,33,34) 708.0;1156.0;796.0;696.0;796.0;796.0;1656.0;796.0 2 95.0857:[C]([C])([C])C(=[C])[C][C];97.0268:[C][C][C][C]C(=O)[O];125.0568:[C](=[C])[C][C]([C]([C])[C]=O)[O];126.0639:[C](=[C])[C][C]([C]([C])[C]=O)[O];139.0735:[C](=[C])[C][C]([C]([C])C([C])=O)[O];155.0668:[C]1[C][C]([C]([C][C]1[C])C(=O)[O])[O];227.1218:[C]([C][C]([C]C(=O)[O])[O])[C]([C])[C][C][C][C]([C])[O];405.2242:[C]1[C]C2=C([C][C]C([C])([C]2[C][C]C([C][C]([C])[O])=O)[O])C3([C])[C][C][C]([C]([C]13)C(=O)[O])[O] 490.329439192 CNP0163783 C29H46O6 95.0857:[C7H10]+H+;97.0268:[C5H6O2-H]+;125.0568:[C7H10O2-H]+;126.0639:[C7H10O2]+;139.0735:[C8H12O2-H]+;155.0668:[C8H12O3-H]+;227.1218:[C12H19O4]+;405.2242:[C23H34O6-H]+ UHFFFAOYSA COTTWHFDYUNZOT 170.09425290837785 95.0857_407.3;97.0268_376.5;125.0568_999.0;126.0639_668.6;139.0735_315.1;155.0668_430.3;227.1218_545.6;405.2242_591.7 8 11 1305 1305_CNP0163783 0.6397438140925235 0.5373574205930876 InChI=1S/C29H46O6/c1-17-9-10-28(34-16-17)18(2)29(31)24(35-28)14-22-20-8-7-19-15-27(32-5,33-6)12-11-25(19,3)21(20)13-23(30)26(22,29)4/h17-22,24,31H,7-16H2,1-6H3 1492.0;1256.0;1256.0;1156.0;1244.0;1404.0;1604.0;1404.0;1056.0 2 95.0857:[C][C][C]([C])[C]([C])[C];97.0268:[C]1[C][C][C]O[C]1[O];125.0568:[C]1[C][C][C]OC1([C][C])[O];126.0639:[C]1[C][C][C]OC1([C][C])[O];139.0735:[C]1[C][C][C][C]C1(O[C])O[C];155.0668:[C]1[C][C]([C](C1([C])C([C])=O)[O])[O];213.1113:[C]1([C])[C]([O])O[C]2[C][C]C([C])(C([C])=O)C12[O];227.1218:[C]1[C][C]([C])[C]OC1([C]([C])[C]([C]([C])[C]=O)[O])[O];405.2242:[C]1[C][C]2[C]C([C][C]C2([C])[C]3[C]C(C4([C])[C]([C][C]5C4([C][C]([O])O5)[O])[C]13)=O)(O[C])O[C] 490.3294391919999 CNP0222945 C29H46O6 95.0857:[C7H12-H]+;97.0268:[C5H7O2-2H]+;125.0568:[C7H11O2-2H]+;126.0639:[C7H11O2-H]+;139.0735:[C8H13O2-2H]+;155.0668:[C8H10O3]+H+;213.1113:[C11H14O4+2H]+H+;227.1218:[C12H18O4]+H+;405.2242:[C23H33O6]+ UHFFFAOYSA FJZMHTUXQXEAPK 162.7602122143781 95.0857_407.3;97.0268_376.5;125.0568_999.0;126.0639_668.6;139.0735_315.1;155.0668_430.3;213.1113_322.8;227.1218_545.6;405.2242_591.7 9 11 1305 1305_CNP0222945 0.592691575342331 0.4508071153302943 InChI=1S/C29H46O6/c1-6-18-8-10-22-21-9-7-19-15-20(11-13-29(19,5)23(21)12-14-28(18,22)4)35-27-25(32)26(34-17(3)30)24(31)16(2)33-27/h6,16,18-27,31-32H,1,7-15H2,2-5H3 1044.0;1244.0;1244.0 2 95.0857:[C]1[C][C]C([C])([C])[C]1;365.1955:[C]1[C][C]2[C][C]([C][C]C2([C])[C]([C][C])[C]1)O[C]3[C]([C]([C]([C]O3)[O])OC([C])=O)[O];405.2242:[C]1[C][C]2[C][C]([C][C]C2([C])[C]3[C][C][C]([C])[C][C]13)O[C]4[C]([C]([C]([C]O4)[O])OC([C])=O)[O] 490.329439192 CNP0196794 C29H46O6 95.0857:[C7H11]+;365.1955:[C20H31O6-2H]+;405.2242:[C23H35O6-2H]+ UHFFFAOYSA JCILQOUJIWFVQN 136.544986534153 95.0857_407.3;365.1955_545.6;405.2242_591.7 3 11 1305 1305_CNP0196794 0.6362997903610451 0.4508071153302943 InChI=1S/C29H46O6/c1-6-18-8-10-22-21-9-7-19-15-20(11-13-29(19,5)23(21)12-14-28(18,22)4)35-27-26(34-17(3)30)25(32)24(31)16(2)33-27/h6,16,18-27,31-32H,1,7-15H2,2-5H3 1044.0;1244.0;1244.0 2 95.0857:[C]1[C][C]C([C])([C])[C]1;365.1955:[C]1[C][C]2[C][C]([C][C]C2([C])[C]([C][C])[C]1)O[C]3[C]([C]([C]([C]O3)[O])[O])OC([C])=O;405.2242:[C]1[C][C]2[C][C]([C][C]C2([C])[C]3[C][C][C]([C])[C][C]13)O[C]4[C]([C]([C]([C]O4)[O])[O])OC([C])=O 490.3294391919999 CNP0248280 C29H46O6 95.0857:[C7H11]+;365.1955:[C20H31O6-2H]+;405.2242:[C23H35O6-2H]+ UHFFFAOYSA XWLYTWZIRIFTAL 136.544986534153 95.0857_407.3;365.1955_545.6;405.2242_591.7 3 11 1305 1305_CNP0248280 0.6362177933826915 0.4508071153302943 InChI=1S/C29H46O6/c1-6-18-8-10-22-21-9-7-19-15-20(11-13-29(19,5)23(21)12-14-28(18,22)4)35-27-25(32)24(31)26(16(2)33-27)34-17(3)30/h6,16,18-27,31-32H,1,7-15H2,2-5H3 1044.0;1244.0;1244.0 2 95.0857:[C]1[C][C]C([C])([C])[C]1;365.1955:[C]1[C][C]2[C][C]([C][C]C2([C])[C]([C][C])[C]1)O[C]3[C]([C]([C]([C]O3)OC([C])=O)[O])[O];405.2242:[C]1[C][C]2[C][C]([C][C]C2([C])[C]3[C][C][C]([C])[C][C]13)O[C]4[C]([C]([C]([C]O4)OC([C])=O)[O])[O] 490.329439192 CNP0355626 C29H46O6 95.0857:[C7H11]+;365.1955:[C20H31O6-2H]+;405.2242:[C23H35O6-2H]+ UHFFFAOYSA XHFQDTZKGBATQN 136.544986534153 95.0857_407.3;365.1955_545.6;405.2242_591.7 3 11 1305 1305_CNP0355626 0.626962862358576 0.4382063315689551 InChI=1S/C29H46O6/c1-24(2)14-28(13-21(24)33)11-10-26(4)17(22(28)34)6-7-19-25(3)12-18(32)23(35)29(15-30,16-31)20(25)8-9-27(19,26)5/h6,18-20,22-23,30-32,34-35H,7-16H2,1-5H3 1439.0;1492.0;1044.0;1044.0;796.0;1144.0;1592.0;1856.0 2 95.0857:[C]1[C][C][C]C1([C])[C];97.0268:[C]([C][C]([C])[C][O])=O;125.0568:C1([C][C]([C][C]1[C])[C][O])=O;126.0639:C1([C][C]([C][C]1[C])[C][O])=O;139.0735:C1([C][C]([C]C1([C])[C])[C][O])=O;155.0668:[C]1([C][C]([C])[C][C]([C][O])[C]1[O])[O];227.1218:[C][C][C]1C([C])([C][C]([C](C1([C][O])[C][O])[O])[O])[C];405.2242:[C]1[C][C]2C([C])([C][C]([C](C2([C][O])[C][O])[O])[O])[C]C1([C])C3([C])[C][C][C]([C][C]=O)[C]([C]3)[O] 490.329439192 CNP0301903 C29H46O6 95.0857:[C7H10]+H+;97.0268:[C5H6O2-H]+;125.0568:[C7H9O2]+;126.0639:[C7H9O2]+H+;139.0735:[C8H12O2-H]+;155.0668:[C8H12O3-H]+;227.1218:[C12H21O4-2H]+;405.2242:[C23H35O6-2H]+ UHFFFAOYSA XDQIJWKEEFHDSL 132.72833459920912 95.0857_407.3;97.0268_376.5;125.0568_999.0;126.0639_668.6;139.0735_315.1;155.0668_430.3;227.1218_545.6;405.2242_591.7 8 11 1305 1305_CNP0301903 0.6163877647038366 0.3861660172406546 InChI=1S/C30H42N4O2/c1-31-17-11-21-34-20-10-9-19-33(29(35)27(31)23-25-13-5-3-6-14-25)22-12-18-32(2)28(30(34)36)24-26-15-7-4-8-16-26/h3-8,13-16,27-28H,9-12,17-24H2,1-2H3 2034.0;1363.0 2 365.1955:[c]1[c][c][c]c([c]1)[C][C]2C([N][C][C][C][C]N([C][C][C]N2[C])C([C][C][c][c])=O)=O;405.2242:[c]1[c][c][c]c([c]1)[C][C](C([N][C][C][C]N([C])[C]([C]c2[c][c][c][c][c]2)C([N][C])=O)=O)[N][C] 490.330776584 CNP0199748 C30H42N4O2 365.1955:[C22H29N3O2-2H]+;405.2242:[C24H30N4O2-H]+ UHFFFAOYSA IYQSDWNYZAHFOV 116.9658415560711 365.1955_545.6;405.2242_591.7 2 11 1305 1305_CNP0199748 0.38645305792258083 0.3091492447847244 InChI=1S/C29H46O6/c1-15(2)28(33)14-29(35-27(28,6)32)16(3)24-22(34-29)13-20-23-19(8-10-26(20,24)5)25(4)9-7-18(30)11-17(25)12-21(23)31/h15-20,22-24,30,32-33H,7-14H2,1-6H3 1056.0;1504.0;1492.0;1268.0;1044.0;1168.0;1044.0;796.0 2 95.0857:[C]1[C][C][C][C][C]1[C];97.0268:[C]1([C])[C][C]O[C]1[O];125.0568:[C]([C][C]([C])[O])[C]C([C])=O;126.0639:[C]([C])([C])C([C])([C]([C])[O])[O];139.0735:[C]1[C][C]([C][C]([C][C]=O)[C]1)[O];155.0668:[C]([C])([C])C1([C][C]([O])O[C]1[C])[O];213.1113:[C]([C])C1([C]C2([C]([C])[C][C]O2)OC1([C])[O])[O];227.1218:[C]([C])([C])C1([C]C2([C]([C])[C][C]O2)OC1([C])[O])[O] 490.3294391919999 CNP0264195 C29H46O6 95.0857:[C7H10]+H+;97.0268:[C5H6O2-H]+;125.0568:[C7H10O2-H]+;126.0639:[C7H12O2-2H]+;139.0735:[C8H11O2]+;155.0668:[C8H12O3-H]+;213.1113:[C11H17O4]+;227.1218:[C12H20O4-H]+ UHFFFAOYSA XQZFXRHLMVBGSW 93.63822803738488 95.0857_407.3;97.0268_376.5;125.0568_999.0;126.0639_668.6;139.0735_315.1;155.0668_430.3;213.1113_322.8;227.1218_545.6 8 11 1305 1305_CNP0264195 0.5006644278114001 0.258154645917362 InChI=1S/C29H46O6/c1-2-3-15-27(32)28(33)20-19-24(18-17-23-12-8-7-9-13-23)25(21-26(31)22-30)14-10-5-4-6-11-16-29(34)35/h7-9,12-13,19-20,26-28,30-33H,2-6,10-11,14-18,21-22H2,1H3,(H,34,35) 896.0;896.0;1772.0 2 95.0857:[C]([C][C][C][C])[C][C];126.0639:[C]([C])[C][C]([C]([C]=[C])[O])[O];405.2242:[C]([C][C][C][C]C(=O)[O])[C][C]C([C][C]([C][O])[O])=C([C][C]c([c][c])[c])[C]=[C][C]([C][O])[O] 490.329439192 CNP0097849 C29H46O6 95.0857:[C7H13-2H]+;126.0639:[C7H12O2-2H]+;405.2242:[C23H35O6-2H]+ UHFFFAOYSA AEGUUWFVYSPNRA 78.19247179514612 95.0857_407.3;126.0639_668.6;405.2242_591.7 3 11 1305 1305_CNP0097849 0.40158060038810967 0.2567662568013451 InChI=1S/C29H46O6/c1-17(7-10-26(32)33-6)22-8-9-23-27-24(12-14-29(22,23)5)28(4)13-11-21(34-18(2)30)15-20(28)16-25(27)35-19(3)31/h17,20-25,27H,7-16H2,1-6H3 1044.0;1244.0;1244.0;1144.0;1044.0;1392.0;1144.0 2 95.0857:[C]1[C][C]C([C])([C])[C]1;97.0268:[C][C][C]([C])O[C]=O;125.0568:[C]([C][C][C][C])C(=O)O[C];126.0639:[C]([C][C][C][C])C(=O)O[C];139.0735:[C]1[C][C]([C][C][C]1[C])O[C]=O;213.1113:[C][C][C]([C][C][C][C]OC([C])=O)OC([C])=O;227.1218:[C]1[C][C]([C][C]([C][C]OC([C])=O)[C]1[C])O[C]=O 490.329439192 CNP0170152 C29H46O6 95.0857:[C7H11]+;97.0268:[C5H7O2-2H]+;125.0568:[C7H11O2-2H]+;126.0639:[C7H11O2-H]+;139.0735:[C8H11O2]+;213.1113:[C11H17O4]+;227.1218:[C12H17O4+H]+H+ UHFFFAOYSA ZKHVKSAMEUAGEN 77.77194255613492 95.0857_407.3;97.0268_376.5;125.0568_999.0;126.0639_668.6;139.0735_315.1;213.1113_322.8;227.1218_545.6 7 11 1305 1305_CNP0170152 0.4779312613218076 0.2238857919114216 InChI=1S/C29H46O6/c1-24-9-10-28(14-24)11-17-5-6-19-25(2)12-18(32)22(33)29(15-30,16-31)20(25)7-8-26(19,3)27(17,4)13-21(28)35-23(24)34/h5,18-23,30-34H,6-16H2,1-4H3 1392.0;1044.0;1044.0;796.0;1144.0;1592.0 2 95.0857:[C]1[C][C]([C])[C][C]1[C];125.0568:[C]1[C][C]2[C][C]1[C]O[C]2[O];126.0639:[C]1[C][C]2[C][C]1[C]O[C]2[O];139.0735:[C]1[C]C2([C])[C][C]1[C]O[C]2[O];155.0668:[C]1([C][C]([C])[C][C]([C][O])[C]1[O])[O];227.1218:[C][C][C]1C([C])([C][C]([C](C1([C][O])[C][O])[O])[O])[C] 490.329439192 CNP0188865 C29H46O6 95.0857:[C7H11]+;125.0568:[C7H9O2]+;126.0639:[C7H9O2]+H+;139.0735:[C8H12O2-H]+;155.0668:[C8H12O3-H]+;227.1218:[C12H21O4-2H]+ UHFFFAOYSA IXXYZXGNMUHRMW 67.81277713271022 95.0857_407.3;125.0568_999.0;126.0639_668.6;139.0735_315.1;155.0668_430.3;227.1218_545.6 6 11 1305 1305_CNP0188865 0.5485254134048095 0.1997268873337496 InChI=1S/C29H46O6/c1-17(7-12-27(32)33-6)23-10-11-24-22-9-8-20-15-21(34-18(2)30)13-14-28(20,4)25(22)16-26(29(23,24)5)35-19(3)31/h17,20-26H,7-16H2,1-6H3 1056.0;1244.0;1244.0;1144.0;1044.0;1392.0 2 95.0857:[C]1[C][C][C][C][C]1[C];97.0268:[C][C][C]([C])O[C]=O;125.0568:[C]([C][C][C][C])C(=O)O[C];126.0639:[C]([C][C][C][C])C(=O)O[C];139.0735:[C]1[C][C]([C][C][C]1[C])O[C]=O;227.1218:[C]([C][C]([C])[C][C]([C])[C]OC([C])=O)C(=O)O[C] 490.3294391919999 CNP0291343 C29H46O6 95.0857:[C7H11]+;97.0268:[C5H7O2-2H]+;125.0568:[C7H11O2-2H]+;126.0639:[C7H11O2-H]+;139.0735:[C8H11O2]+;227.1218:[C12H19O4]+ UHFFFAOYSA DESKMGPXRKEZPC 60.49528548704004 95.0857_407.3;97.0268_376.5;125.0568_999.0;126.0639_668.6;139.0735_315.1;227.1218_545.6 6 11 1305 1305_CNP0291343 0.44510921902804246 0.1608158078941407 InChI=1S/C29H46O6/c1-24(16-30)11-13-28(23(33)34)14-12-26(3)18(19(28)15-24)5-6-20-25(2)9-8-22(32)29(35,17-31)21(25)7-10-27(20,26)4/h5,19-22,30-32,35H,6-17H2,1-4H3,(H,33,34) 1492.0;1492.0;1144.0;1044.0;1044.0;1044.0 2 95.0857:[C][C][C]([C])[C]([C])[C];97.0268:[C]([C])[C]([C])C(=O)[O];125.0568:[C]1[C][C]([C]([C][C]1[C])[O])[O];126.0639:[C]1[C][C]([C]([C][C]1[C])[O])[O];139.0735:[C]1[C][C]([C])[C][C][C]1C(=O)[O];155.0668:[C]1[C][C]([C][C][C]1C(=O)[O])[C][O] 490.3294391919999 CNP0120864 C29H46O6 95.0857:[C7H12-H]+;97.0268:[C5H6O2-H]+;125.0568:[C7H10O2-H]+;126.0639:[C7H10O2]+;139.0735:[C8H10O2]+H+;155.0668:[C8H11O3]+ UHFFFAOYSA ZVBKPMNOJVTEQC 48.70950696351789 95.0857_407.3;97.0268_376.5;125.0568_999.0;126.0639_668.6;139.0735_315.1;155.0668_430.3 6 11 1305 1305_CNP0120864 0.4882602411721608 0.1589861062847149 InChI=1S/C29H46O6/c1-25-11-10-22(33)26(2,14-30)21(25)12-23(34)29(5)20(25)9-8-17-24-16(19(32)13-27(17,29)3)6-7-18(24)28(4,35)15-31/h16-18,20-21,23-24,30-31,34-35H,6-15H2,1-5H3 1492.0;1244.0;1244.0;1144.0;1044.0;1044.0 2 95.0857:[C]([C])[C][C]([C])[C][C];97.0268:[C][C]C([C][C][O])=O;125.0568:[C]1[C][C][C][C]1[C]([C][O])[O];126.0639:[C]1[C][C][C][C]1[C]([C][O])[O];139.0735:[C]1[C][C]([C]=O)[C][C]1[C]([C])[O];155.0668:[C]1[C][C]([C]=O)[C][C]1[C]([C][O])[O] 490.3294391919999 CNP0171629 C29H46O6 95.0857:[C7H12-H]+;97.0268:[C5H7O2-2H]+;125.0568:[C7H11O2-2H]+;126.0639:[C7H11O2-H]+;139.0735:[C8H10O2]+H+;155.0668:[C8H11O3]+ UHFFFAOYSA XWYZKKJZCDAJKC 48.15530856441429 95.0857_407.3;97.0268_376.5;125.0568_999.0;126.0639_668.6;139.0735_315.1;155.0668_430.3 6 11 1305 1305_CNP0171629 0.3534687696353927 0.1524398838387432 InChI=1S/C30H42N4O2/c1-31-17-11-21-33(29(35)23-27(31)25-13-5-3-6-14-25)19-9-10-20-34-22-12-18-32(2)28(24-30(34)36)26-15-7-4-8-16-26/h3-8,13-16,27-28H,9-12,17-24H2,1-2H3 2034.0 2 365.1955:[c]1[c][c][c]c([c]1)[C]2[C]C(N([C][C][C][C][N]C([C][C][c][c])=O)[C][C][C]N2[C])=O 490.330776584 CNP0291382 C30H42N4O2 365.1955:[C22H29N3O2-2H]+ UHFFFAOYSA LNCIXDIFZNXBDP 46.17252296645433 365.1955_545.6 1 11 1305 1305_CNP0291382 0.29921287263017565 0.1341595442657517 InChI=1S/C29H46O6/c1-6-18(16(2)15-30)11-23(31)17(3)19-8-10-29(35)21-12-24(32)22-13-25(33)26(34)14-27(22,4)20(21)7-9-28(19,29)5/h12,17-20,22-23,25-26,30-31,33-35H,2,6-11,13-15H2,1,3-5H3 708.0;1392.0;896.0;1056.0;796.0 2 95.0857:[C]([C])[C]([C])C(=[C])[C];97.0268:[C](=[C][C]=O)[C]([C])[O];126.0639:C(=[C])([C][O])[C]([C])[C][C][O];139.0735:[C]1([C][C][C]([C][C]1[C])[O])[C]=O;155.0668:[C]1([C][C]([C]([C][C]1[C])[O])[O])[C]=O 490.3294391919999 CNP0106748 C29H46O6 95.0857:[C7H11]+;97.0268:[C5H4O2]+H+;126.0639:[C7H12O2-2H]+;139.0735:[C8H10O2]+H+;155.0668:[C8H12O3-H]+ UHFFFAOYSA CSIZPZHKKJOUGM 40.63559012766128 95.0857_407.3;97.0268_376.5;126.0639_668.6;139.0735_315.1;155.0668_430.3 5 11 1305 1305_CNP0106748 0.5336636391149356 0.1336280210418116 InChI=1S/C29H46O6/c1-17(25(35-18(2)30)10-11-26(3,4)33)20-9-14-29(34)22-16-24(32)23-15-19(31)7-12-27(23,5)21(22)8-13-28(20,29)6/h16-17,19-21,23,25,31,33-34H,7-15H2,1-6H3 1056.0;1392.0;1044.0;896.0;796.0 2 95.0857:[C]1[C][C][C][C][C]1[C];97.0268:[C](=[C][C]=O)[C]([C])[O];125.0568:[C]1[C][C]([C][C]([C]=O)[C]1)[O];126.0639:[C][C][C]([C][C])OC([C])=O;139.0735:[C]1[C][C]([C][C]([C]=O)[C]1[C])[O] 490.329439192 CNP0172462 C29H46O6 95.0857:[C7H10]+H+;97.0268:[C5H4O2]+H+;125.0568:[C7H9O2]+;126.0639:[C7H12O2-2H]+;139.0735:[C8H12O2-H]+ UHFFFAOYSA AXPOMMVUGJHIFF 40.47459703552185 95.0857_407.3;97.0268_376.5;125.0568_999.0;126.0639_668.6;139.0735_315.1 5 11 1305 1305_CNP0172462 0.6616830207860768 0.1165412895019448 InChI=1S/C29H46O6/c1-16(15-33-5)9-10-29(34-6)17(2)25-23(35-29)13-21-20-8-7-18-11-19(30)12-24(32)28(18,4)26(20)22(31)14-27(21,25)3/h7,17,19-26,30-32H,1,8-15H2,2-6H3 1404.0;1044.0;1044.0;796.0 2 95.0857:[C]1[C][C][C]C1([C])[C];125.0568:C1(=[C])[C][C]([C][C]([C]1)[O])[O];126.0639:C1(=[C])[C][C]([C][C]([C]1)[O])[O];139.0735:C1(=[C])[C][C]([C][C]([C]1[C])[O])[O] 490.329439192 CNP0260054 C29H46O6 95.0857:[C7H10]+H+;125.0568:[C7H9O2]+;126.0639:[C7H9O2]+H+;139.0735:[C8H12O2-H]+ UHFFFAOYSA CATWBEVTXRTVKA 35.29919618517281 95.0857_407.3;125.0568_999.0;126.0639_668.6;139.0735_315.1 4 11 1305 1305_CNP0260054 0.565329389804636 0.1145105534328139 InChI=1S/C29H46O6/c1-17(24(31)10-11-26(3,4)33)20-9-14-29(34)22-16-25(32)23-15-19(35-18(2)30)7-12-27(23,5)21(22)8-13-28(20,29)6/h16-17,19-21,23-24,31,33-34H,7-15H2,1-6H3 1056.0;1244.0;1492.0;1044.0;1392.0 2 95.0857:[C]1[C][C][C][C][C]1[C];97.0268:[C][C][C]([C])O[C]=O;126.0639:[C]([C][C]OC([C])=O)[C][C];139.0735:[C]1[C][C]([C][C][C]1[C])O[C]=O;155.0668:[C][C][C]([C][C][C]=O)OC([C])=O 490.329439192 CNP0253756 C29H46O6 95.0857:[C7H11]+;97.0268:[C5H7O2-2H]+;126.0639:[C7H11O2-H]+;139.0735:[C8H11O2]+;155.0668:[C8H11O3]+ UHFFFAOYSA MKHDZPBJZKDHAK 34.68410644993041 95.0857_407.3;97.0268_376.5;126.0639_668.6;139.0735_315.1;155.0668_430.3 5 11 1305 1305_CNP0253756 0.6323707289264273 0.1063069001069424 InChI=1S/C29H46O6/c1-15(10-17(31)11-16(2)30)18-12-23(35)29(7)25-19(32)13-21-26(3,4)22(34)8-9-27(21,5)24(25)20(33)14-28(18,29)6/h15-16,18-19,21-23,30,32,34-35H,8-14H2,1-7H3 1392.0;1244.0;1144.0;1244.0 2 97.0268:C([C])([C]=[C][C][O])=O;125.0568:[C]([C]C([C][C]([C])[O])=O)[C];126.0639:[C]([C]C([C][C]([C])[O])=O)[C];139.0735:[C]([C]C([C][C]([C])[O])=O)[C][C] 490.329439192 CNP0273890 C29H46O6 97.0268:[C5H4O2]+H+;125.0568:[C7H11O2-2H]+;126.0639:[C7H11O2-H]+;139.0735:[C8H13O2-2H]+ UHFFFAOYSA BYRGJKZMDMBDDL 32.19930154153569 97.0268_376.5;125.0568_999.0;126.0639_668.6;139.0735_315.1 4 11 1305 1305_CNP0273890 0.5070459145799231 0.0457801086891878 InChI=1S/C29H46O6/c1-16(6-10-23(32)27(4,5)34)24-19-12-13-28-14-17-7-11-22(31)26(2,3)18(17)8-9-21(28)29(19,15-20(24)30)25(33)35-28/h16-21,23-24,30,32,34H,6-15H2,1-5H3 1492.0;1492.0;1592.0 2 95.0857:[C][C][C][C][C]([C])[C];97.0268:[C]([C])[C]([C])O[C]=O;139.0735:[C]1[C][C][C]2[C]C1([C])OC2=O 490.329439192 CNP0358319 C29H46O6 95.0857:[C7H12-H]+;97.0268:[C5H6O2-H]+;139.0735:[C8H8O2+2H]+H+ UHFFFAOYSA TVLXUMGPBWMQKQ 13.866339088098124 95.0857_407.3;97.0268_376.5;139.0735_315.1 3 11 1305 1305_CNP0358319 0.4051648512825998 1.0 InChI=1S/C33H46N2O4/c1-24(2)18-14-12-10-8-6-4-5-7-9-11-13-15-23-30(36)39-25(3)26-19-16-21-28-31(26)34-29-22-17-20-27(33(37)38)32(29)35-28/h16-17,19-22,24-25H,4-15,18,23H2,1-3H3,(H,37,38) 1572.0;896.0;896.0;1572.0;1584.0;1684.0;1684.0;1684.0;1572.0;1672.0;448.0;796.0;348.0 2 125.0577:[C]([C])C(=O)O[C]([C])[c][c];126.0652:[C]([C])[C][C]C(=O)O[C][C];140.0793:[C]([C])[C][C][C]C(=O)O[C][C];141.0523:[c]1[c][c]c2c([c]1)nc([c])[c]n2;155.0683:[c]1[c][c]c2c(c1[C][C])n[c][c]n2;170.0912:[c]1[c][c]c2c(c1[C][C])nc([c])[c]n2;183.0999:[c]1[c][c]c2c(c1[C][C])nc([c][c])[c]n2;199.0927:[c]1[c][c]c2c(c1[C]([C])[O])nc([c][c])[c]n2;227.0891:[c]1[c][c]c2c(c1[C]([C])OC([C][C])=O)n[c][c]n2;271.1522:[C]([C])[C][C][C]C(=O)O[C]([C])c1[c][c][c]c2c1n[c][c]n2;409.2187:[C]([C])[C][C][C][C][C][C]C(=O)O[C]([C])c1[c][c][c]c2c1nc3[c][c][c]c(c3n2)C(=O)[O];419.2818:[C]([C][C][C][C][C])[C][C][C][C][C][C]C(=O)O[C]([C])c1[c][c][c]c2c1nc3[c][c][c][c]c3n2;449.2469:[C]([C][C][C][C])[C][C][C][C][C][C]C(=O)O[C]([C])c1[c][c][c]c2c1nc3[c][c][c]c(c3n2)C(=O)[O] 534.345757952 CNP0331072 C33H46N2O4 125.0577:[C7H9O2]+;126.0652:[C7H12O2-2H]+;140.0793:[C8H14O2-2H]+;141.0523:[C9H4N2]+H+;155.0683:[C10H7N2]+;170.0912:[C11H8N2+H]+H+;183.0999:[C12H9N2+H]+H+;199.0927:[C12H9N2O+H]+H+;227.0891:[C13H11N2O2]+;271.1522:[C16H17N2O2+H]+H+;409.2187:[C24H27N2O4+H]+H+;419.2818:[C27H33N2O2+H]+H+;449.2469:[C27H33N2O4]+ UHFFFAOYSA LKCGYKMSZBCFDL 304.94262714510376 125.0577_434.3;126.0652_238.9;140.0793_212.8;141.0523_260.6;155.0683_278.0;170.0912_999.0;183.0999_477.8;199.0927_321.4;227.0891_186.8;271.1522_403.9;409.2187_195.5;419.2818_186.8;449.2469_425.7 13 15 1306 1306_CNP0331072 0.7218220598811781 0.9253527565757056 InChI=1S/C31H50O7/c1-17(2)9-8-10-18(3)22-11-12-23-25-26(24(35)16-29(22,23)6)30(7)14-13-21(34)15-31(30,36)28(38-20(5)33)27(25)37-19(4)32/h17-18,21-24,27-28,34-36H,8-16H2,1-7H3 1044.0;1656.0;1656.0;1156.0;1256.0;1392.0;1056.0;796.0;1256.0;696.0;708.0;348.0 2 95.0847:[C]1[C][C]C([C])([C])[C]1;125.0577:[C]([C])[C][C][C]OC([C])=O;126.0652:[C]([C])[C][C][C]OC([C])=O;140.0793:[C]1[C][C]([C]C([C])([C]1[C])[O])[O];155.0683:[C]1[C][C]([C]C([C][O])([C]1[C])[O])[O];170.0912:[C]([C])[C]([C])C([C])([C]OC([C])=O)[O];183.0999:[C]1[C][C][C]C([C]OC([C])=O)([C]1[C])[O];199.0927:[C]1[C][C]([C]C([C]OC([C])=O)([C]1[C])[O])[O];227.0891:[C]1[C][C]([C]C([C]([C][O])OC([C])=O)([C]1[C])[O])[O];409.2187:[C]([C])[C]1C2=C([C]([C][C]1[C])[O])C3([C])[C][C][C]([C]C3([C]([C]2OC([C])=O)OC([C])=O)[O])[O];419.2818:[C]([C])[C]([C])[C]1[C][C][C]2C3=C([C]([C]C12[C])[O])C4([C])[C][C][C]([C]C4([C]([C]3)OC([C])=O)[O])[O];449.2469:[C]1[C][C]([C][C])C2([C])[C][C](C3=C([C]12)[C]([C](C4([C][C]([C][C]C34[C])[O])[O])OC([C])=O)OC([C])=O)[O] 534.3556539399999 CNP0398663 C31H50O7 95.0847:[C7H11]+;125.0577:[C7H9O2]+;126.0652:[C7H9O2]+H+;140.0793:[C8H13O2-H]+;155.0683:[C8H13O3-2H]+;170.0912:[C9H14O3]+;183.0999:[C10H14O3]+H+;199.0927:[C10H16O4-H]+;227.0891:[C11H17O5-2H]+;409.2187:[C22H32O7]+H+;419.2818:[C25H38O5]+H+;449.2469:[C25H37O7]+ UHFFFAOYSA PLCXDTMXCFEKKN 282.1795006261593 95.0847_212.8;125.0577_434.3;126.0652_238.9;140.0793_212.8;155.0683_278.0;170.0912_999.0;183.0999_477.8;199.0927_321.4;227.0891_186.8;409.2187_195.5;419.2818_186.8;449.2469_425.7 12 15 1306 1306_CNP0398663 1.0 0.7758434244663329 InChI=1S/C31H50O7/c1-19(2)10-11-25(33)31-26(34)13-14-29(5,23-8-6-7-9-23)28(31)24(38-21(4)32)16-20(3)30(31,36)15-12-22-17-27(35)37-18-22/h17,19-20,23-26,28,33-34,36H,6-16,18H2,1-5H3 796.0;1256.0;1492.0;696.0;1144.0;796.0;696.0;696.0;708.0;696.0 2 95.0847:[C]1[C][C][C]([C]1)[C][C];125.0577:[C]([C]C1=[C]C(=O)O[C]1)[C];126.0652:[C]([C])[C][C]([C])OC([C])=O;141.0523:[C]([C]C1=[C]C(=O)O[C]1)[C][O];155.0683:[C]([C]C1=[C]C(=O)O[C]1)[C]([C])[O];170.0912:[C]([C]C1=[C]C(=O)O[C]1)[C]([C][C])[O];183.0999:[C]([C]C1=[C]C(=O)O[C]1)[C]([C]([C])[C])[O];409.2187:[C]1[C][C](C2([C]([C])[O])[C]([C]([C][C]([C])C2([C][C]C3=[C]C(=O)O[C]3)[O])OC([C])=O)[C]1[C])[O];419.2818:[C]1[C][C][C]([C]1)C2([C])[C][C][C](C3([C]([C])[O])[C]2[C][C][C]([C])C3([C][C]C4=[C]C(=O)O[C]4)[O])[O];449.2469:[C]1[C][C][C]([C]1)C2([C])[C][C][C](C3([C][O])[C]2[C]([C][C]C3([C][C]C4=[C]C(=O)O[C]4)[O])OC([C])=O)[O] 534.35565394 CNP0125213 C31H50O7 95.0847:[C7H12-H]+;125.0577:[C7H6O2+2H]+H+;126.0652:[C7H11O2-H]+;141.0523:[C7H8O3]+H+;155.0683:[C8H9O3+H]+H+;170.0912:[C9H12O3+H]+H+;183.0999:[C10H14O3]+H+;409.2187:[C22H32O7]+H+;419.2818:[C25H38O5]+H+;449.2469:[C25H36O7]+H+ UHFFFAOYSA ARWLDALLIVACBK 236.58773211001744 95.0847_212.8;125.0577_434.3;126.0652_238.9;141.0523_260.6;155.0683_278.0;170.0912_999.0;183.0999_477.8;409.2187_195.5;419.2818_186.8;449.2469_425.7 10 15 1306 1306_CNP0125213 0.8718532901142645 0.7725172615064988 InChI=1S/C31H50O7/c1-17(2)8-11-26(35)31(7,36)25-10-9-21-20-16-24(37-18(3)32)27-28(38-19(4)33)23(34)13-15-30(27,6)22(20)12-14-29(21,25)5/h16-17,21-28,34-36H,8-15H2,1-7H3 1044.0;1256.0;1156.0;1492.0;1044.0;696.0;1056.0;1056.0;1044.0;1492.0;708.0;696.0 2 95.0847:[C]1[C][C]C([C])([C])[C]1;125.0577:[C]1[C][C]([C]([C][C]1[C])[O])[O];126.0652:[C]1[C][C]([C]([C][C]1[C])[O])[O];140.0793:[C][C][C][C]=[C][C]OC([C])=O;155.0683:[C]1[C][C]([C]([C][C]1[C])O[C]=O)[O];170.0912:[C]1[C][C]([C]([C][C]1[C])OC([C])=O)[O];183.0999:[C]1[C][C]([C]([C]([C])[C]1[C])OC([C])=O)[O];199.0927:[C]1[C][C]([C]([C]([C][O])[C]1[C])OC([C])=O)[O];227.0891:[C]1[C][C]([C]([C]([C]O[C]=O)[C]1[C])OC([C])=O)[O];271.1522:[C]1[C][C]([C]([C]([C]OC([C])=O)C1([C])[C][C])OC([C])=O)[O];419.2818:[C]1[C][C]2C3=[C][C][C]4[C]([C]([C][C]C4([C])[C]3[C][C]C2([C])[C]1C([C])([C]([C])[O])[O])[O])OC([C])=O;449.2469:[C]1[C][C]2C3=[C][C]([C]4[C]([C]([C][C]C4([C])[C]3[C][C]C2([C])[C]1C([C])([C][O])[O])[O])OC([C])=O)O[C]=O 534.3556539399999 CNP0159897 C31H50O7 95.0847:[C7H11]+;125.0577:[C7H11O2-2H]+;126.0652:[C7H11O2-H]+;140.0793:[C8H10O2+H]+H+;155.0683:[C8H11O3]+;170.0912:[C9H14O3]+;183.0999:[C10H15O3]+;199.0927:[C10H15O4]+;227.0891:[C11H15O5]+;271.1522:[C14H21O5+H]+H+;419.2818:[C25H38O5]+H+;449.2469:[C25H36O7]+H+ UHFFFAOYSA QMQNFJMSMKJMCR 235.5734432387329 95.0847_212.8;125.0577_434.3;126.0652_238.9;140.0793_212.8;155.0683_278.0;170.0912_999.0;183.0999_477.8;199.0927_321.4;227.0891_186.8;271.1522_403.9;419.2818_186.8;449.2469_425.7 12 15 1306 1306_CNP0159897 0.9283422942299197 0.7515464348317705 InChI=1S/C31H50O7/c1-16(2)8-11-23(34)17(3)21-9-10-22-20-14-24(35)28-29(38-19(5)33)26(37-18(4)32)12-13-30(28,6)27(20)25(36)15-31(21,22)7/h14,16-17,21-29,34-36H,8-13,15H2,1-7H3 1044.0;1492.0;1392.0;1392.0;1539.0;1056.0;1056.0;1056.0;1044.0;1492.0;708.0;696.0 2 95.0847:[C]1[C][C]C([C])([C])[C]1;126.0652:[C]([C][C]OC([C])=O)[C][C];140.0793:[C]([C][C]OC([C])=O)[C]([C])[C];141.0523:C([C])(=O)O[C][C][C]([C]=[C])[O];155.0683:[C][C][C]([C]OC([C])=O)O[C][C];170.0912:[C]1[C][C]([C]([C][C]1[C])OC([C])=O)[O];183.0999:[C]1[C][C][C]([C]([C][O])[C]1[C])OC([C])=O;199.0927:[C]1[C][C]([C]([C]([C][O])[C]1[C])OC([C])=O)[O];227.0891:[C]1[C][C]([C]([C]([C][O])[C]1[C])OC([C])=O)O[C]=O;271.1522:[C]1[C][C]([C]([C]C1([C])[C][C]([C])[O])OC([C])=O)OC([C])=O;419.2818:[C]1[C][C]([C]([C])[C]([C])[O])C2([C])[C][C]([C]3C(=[C][C]([C]4[C]([C][C][C]C34[C])OC([C])=O)[O])[C]12)[O];449.2469:[C]1[C][C]([C][C][O])C2([C])[C][C]([C]3C(=[C][C]([C]4[C]([C]([C][C]C34[C])OC([C])=O)OC([C])=O)[O])[C]12)[O] 534.35565394 CNP0430518 C31H50O7 95.0847:[C7H11]+;126.0652:[C7H11O2-H]+;140.0793:[C8H12O2]+;141.0523:[C7H8O3]+H+;155.0683:[C8H12O3-H]+;170.0912:[C9H13O3]+H+;183.0999:[C10H15O3]+;199.0927:[C10H15O4]+;227.0891:[C11H15O5]+;271.1522:[C14H21O5+H]+H+;419.2818:[C25H38O5]+H+;449.2469:[C25H36O7]+H+ UHFFFAOYSA JUIWOPVQYVJTHL 229.17854425913663 95.0847_212.8;126.0652_238.9;140.0793_212.8;141.0523_260.6;155.0683_278.0;170.0912_999.0;183.0999_477.8;199.0927_321.4;227.0891_186.8;271.1522_403.9;419.2818_186.8;449.2469_425.7 12 15 1306 1306_CNP0430518 0.896874948513598 0.7459159766023707 InChI=1S/C31H50O7/c1-17(2)7-10-26-30(6,35)27-25(37-19(4)33)16-24-22-9-8-20-15-21(36-18(3)32)11-13-29(20,5)23(22)12-14-31(24,27)28(34)38-26/h17,20-28,34-35H,7-16H2,1-6H3 1056.0;1492.0;1144.0;1044.0;1492.0;1504.0;1392.0;1404.0;1044.0;1144.0;708.0;696.0 2 95.0847:[C]1[C][C][C][C][C]1[C];125.0577:C([C])(=O)O[C][C][C][C][C];126.0652:C([C])(=O)O[C]([C])[C][C][C];140.0793:[C]1[C][C]([C][C][C]1[C])O[C]=O;155.0683:C([C])(=O)O[C]([C][C])[C][C]([C])[O];170.0912:C([C])(=O)O[C]1[C][C]C([C])([C]1)[C][O];183.0999:C([C])(=O)O[C]1[C][C][C]([C])[C]1[C]([C])[O];199.0927:[C]([C])C1([C][C][C]([C]1)OC([C])=O)[C]([O])[O];227.0891:C([C])(=O)O[C]1[C][C][C]2[C]1C([C])([C]O[C]2[O])[O];271.1522:[C]([C])C12[C][C][C]([C]2C([C])([C]([C])O[C]1[O])[O])OC([C])=O;419.2818:[C]1[C][C]2[C][C][C][C]C2([C])[C]3[C][C]C45[C]([C][C]([C]5C([C])([C]([C])O[C]4[O])[O])OC([C])=O)[C]13;449.2469:[C]1[C][C]2[C][C]([C][C]C2([C])[C]3[C][C]C45[C]([C][C]([C]5C([C])([C]O[C]4[O])[O])OC([C])=O)[C]13)O[C]=O 534.3556539399999 CNP0435122 C31H50O7 95.0847:[C7H11]+;125.0577:[C7H10O2-H]+;126.0652:[C7H11O2-H]+;140.0793:[C8H11O2]+H+;155.0683:[C8H12O3-H]+;170.0912:[C9H12O3+H]+H+;183.0999:[C10H14O3]+H+;199.0927:[C10H14O4]+H+;227.0891:[C11H15O5]+;271.1522:[C14H21O5+H]+H+;419.2818:[C25H38O5]+H+;449.2469:[C25H36O7]+H+ UHFFFAOYSA VUNFUJDOKARYSS 227.46157753463268 95.0847_212.8;125.0577_434.3;126.0652_238.9;140.0793_212.8;155.0683_278.0;170.0912_999.0;183.0999_477.8;199.0927_321.4;227.0891_186.8;271.1522_403.9;419.2818_186.8;449.2469_425.7 12 15 1306 1306_CNP0435122 0.7061121201420357 0.7367830796018666 InChI=1S/C33H46N2O4/c1-20(35(5)6)27-25(37)18-32(4)23-16-24(36)28-30(2)19-39-33(28,17-22(23)12-14-31(27,32)3)15-13-26(30)34-29(38)21-10-8-7-9-11-21/h7-13,15,20,23-28,36-37H,14,16-19H2,1-6H3,(H,34,38) 1492.0;1392.0;1392.0;1056.0;1392.0;1044.0;1504.0;2120.0;1656.0;1504.0;696.0 2 125.0577:[C]1([C][O])[C]([C])[C]O[C]1[C];126.0652:[C]1([C][O])[C]([C])[C]O[C]1[C];140.0793:[C]([C])([C]1[C]([C])[C]O[C]1[C])[O];141.0523:[c]1[c][c][c]c([c]1)[C]=N[C][C]=[C];199.0927:[c]1[c][c][c]c([c]1)C(=N[C]([C]=[C])[C]([C])[C])[O];227.0891:[c]1[c][c][c]c([c]1)C(=N[C]2[C]=[C][C]3[C][C]2[C]O3)[O];271.1522:[c]1[c][c][c]c([c]1)C(=N[C]2[C]=[C][C]([C])[C]([C]([C])[O])[C]2[C])[O];315.1772:[c]([c])[c]C(=N[C]1[C]=[C]C23[C]C(=[C][C])[C][C][C]([C]3C1([C])[C]O2)[O])[O];409.2187:[c]([c])[c]c([c][c])C(=N[C]1[C]=[C]C23[C]C(=[C])[C]([C][C]([C]3C1([C])[C]O2)[O])[C]([C])[C][C][O])[O];419.2818:[c]1[c][c][c]c([c]1)C(=N[C][C]=[C][C][C]C2=[C][C]C3([C])[C]([C]([C])N([C])[C])[C]([C]C3([C])[C]2)[O])[O];449.2469:[c]1[c][c][c]c([c]1)C(=N[C]2[C]=[C]C34[C]C5=[C][C][C]([C])C([C])([C][C][O])[C]5[C][C]([C]4C2([C])[C]O3)[O])[O] 534.345757952 CNP0255349 C33H46N2O4 125.0577:[C7H10O2-H]+;126.0652:[C7H10O2]+;140.0793:[C8H12O2]+;141.0523:[C10H7N]+;199.0927:[C13H13NO]+;227.0891:[C14H12NO2]+H+;271.1522:[C17H19NO2+H]+H+;315.1772:[C19H22NO3+2H]+H+;409.2187:[C25H30NO4]+H+;419.2818:[C27H36N2O2-H]+;449.2469:[C28H35NO4]+ UHFFFAOYSA FBMFMDSVTBIJPB 224.6765679298533 125.0577_434.3;126.0652_238.9;140.0793_212.8;141.0523_260.6;199.0927_321.4;227.0891_186.8;271.1522_403.9;315.1772_199.8;409.2187_195.5;419.2818_186.8;449.2469_425.7 11 15 1306 1306_CNP0255349 0.6383822413902638 0.7174724657657855 InChI=1S/C31H50O7/c1-16(2)8-11-23(34)17(3)21-9-10-22-20-14-26(37-18(4)32)28-29(38-19(5)33)24(35)12-13-30(28,6)27(20)25(36)15-31(21,22)7/h14,16-17,21-29,34-36H,8-13,15H2,1-7H3 1044.0;1256.0;1156.0;1492.0;1392.0;1044.0;696.0;1056.0;1056.0;1044.0;708.0;696.0 2 95.0847:[C]1[C][C]C([C])([C])[C]1;125.0577:[C]1[C][C]([C]([C][C]1[C])[O])[O];126.0652:[C]1[C][C]([C]([C][C]1[C])[O])[O];140.0793:[C]([C])[C][C]=[C][C]OC([C])=O;141.0523:C([C])(=O)O[C][C]=[C][C][C][O];155.0683:[C]1[C][C]([C]([C][C]1[C])O[C]=O)[O];170.0912:[C]1[C][C]([C]([C][C]1[C])OC([C])=O)[O];183.0999:[C]1[C][C]([C]([C]([C])[C]1[C])OC([C])=O)[O];199.0927:[C]1[C][C]([C]([C]([C][O])[C]1[C])OC([C])=O)[O];227.0891:[C]1[C][C]([C]([C]([C]O[C]=O)[C]1[C])OC([C])=O)[O];419.2818:[C]1[C][C]([C]([C])[C]([C])[O])C2([C])[C][C]([C]3C(=[C][C][C]4[C]([C]([C][C]C34[C])[O])OC([C])=O)[C]12)[O];449.2469:[C]1[C][C]([C][C][O])C2([C])[C][C]([C]3C(=[C][C]([C]4[C]([C]([C][C]C34[C])[O])OC([C])=O)OC([C])=O)[C]12)[O] 534.3556539399999 CNP0415626 C31H50O7 95.0847:[C7H11]+;125.0577:[C7H11O2-2H]+;126.0652:[C7H11O2-H]+;140.0793:[C8H10O2+H]+H+;141.0523:[C7H8O3]+H+;155.0683:[C8H11O3]+;170.0912:[C9H14O3]+;183.0999:[C10H15O3]+;199.0927:[C10H15O4]+;227.0891:[C11H15O5]+;419.2818:[C25H38O5]+H+;449.2469:[C25H36O7]+H+ UHFFFAOYSA NOWCAXXOVHJADO 218.78793861489413 95.0847_212.8;125.0577_434.3;126.0652_238.9;140.0793_212.8;141.0523_260.6;155.0683_278.0;170.0912_999.0;183.0999_477.8;199.0927_321.4;227.0891_186.8;419.2818_186.8;449.2469_425.7 12 15 1306 1306_CNP0415626 0.9316591526553054 0.6872539762017636 InChI=1S/C31H50O7/c1-6-7-19-17(2)26(38-24(19)16-32)27(35)30(5,36)25-10-13-31(37)21-15-23(34)22-14-18(33)8-11-28(22,3)20(21)9-12-29(25,31)4/h15,17-20,22,24-27,32-33,35-37H,6-14,16H2,1-5H3 1056.0;1044.0;896.0;696.0;896.0;1244.0;1244.0;1492.0;708.0;796.0 2 95.0847:[C]1[C][C][C][C][C]1[C];125.0577:[C]1[C][C]([C][C]([C]=O)[C]1)[O];126.0652:[C]1([C])[C]([C])[C]([C][O])O[C]1;140.0793:[C]1[C][C]([C][C]([C]=O)[C]1[C])[O];170.0912:[C]([C])[C]1[C]([C])[C]([C][O])O[C]1[C][O];183.0999:[C]1[C][C](C([C])([C])[C]1[O])C([C])([C][O])[O];199.0927:[C]1([C])[C][C]([C][O])O[C]1[C](C([C])([C])[O])[O];271.1522:[C]1[C][C]([C]([C])[C]1[O])C([C])([C]([C]([C][C])O[C][C][O])[O])[O];419.2818:[C]1[C][C]([C][C]2C([C]=C3[C]([C][C]C4([C])[C]([C][C]C34[O])C([C])([C]([C][C][C])[O])[O])C12[C])=O)[O];449.2469:[C]1[C][C]([C][C]2C([C]=C3[C]([C][C]C4([C])[C]([C][C]C34[O])C([C])([C]([C]O[C][C][O])[O])[O])C12[C])=O)[O] 534.3556539399999 CNP0249930 C31H50O7 95.0847:[C7H10]+H+;125.0577:[C7H9O2]+;126.0652:[C7H12O2-2H]+;140.0793:[C8H12O2]+;170.0912:[C9H16O3-2H]+;183.0999:[C10H17O3-2H]+;199.0927:[C10H17O4-2H]+;271.1522:[C14H24O5-H]+;419.2818:[C25H38O5]+H+;449.2469:[C25H38O7-H]+ UHFFFAOYSA QLIFXQCHXYLDMO 209.5730330188844 95.0847_212.8;125.0577_434.3;126.0652_238.9;140.0793_212.8;170.0912_999.0;183.0999_477.8;199.0927_321.4;271.1522_403.9;419.2818_186.8;449.2469_425.7 10 15 1306 1306_CNP0249930 0.8641240914657395 0.6753824216685946 InChI=1S/C31H50O7/c1-17(2)14-18(32)16-29(7,36)19-10-12-27(5)20(19)15-21(33)23-28(27,6)13-11-22-26(3,4)31(37,25(35)38-9)24(34)30(22,23)8/h14,19-24,33-34,36-37H,10-13,15-16H2,1-9H3 1044.0;796.0;696.0;448.0;1156.0;1156.0;1056.0;796.0;1392.0;708.0;1244.0 2 95.0847:[C]1[C][C][C]([C])[C]1[C];125.0577:[C]([C])=[C]C([C][C]([C])[O])=O;126.0652:[C]([C])=[C]C([C][C]([C])[O])=O;140.0793:C([C])([C])=[C]C([C][C]([C])[O])=O;141.0523:[C]([C])([C])C([C])(C(=O)O[C])[O];170.0912:C1([C])([C])[C][C]([C])[C](C1([C]=O)[O])[O];183.0999:[C]1([C])C([C])([C])C([C]([C]1[C])[O])([C]=O)[O];199.0927:C1([C])([C])[C][C]([C])[C](C1(C(=O)O[C])[O])[O];271.1522:[C]([C])([C]C1([C])[C]([C])C([C])([C])C([C]1[O])(C(=O)O[C])[O])[O];419.2818:[C]1[C][C]([C]2[C][C]([C]3C([C])([C][C][C]4C([C])([C])C([C](C43[C])[O])([C]=O)[O])C12[C])[O])C([C])([C])[O];449.2469:[C]1[C][C]2C([C])([C])C([C](C2([C])[C]3[C]([C][C]([C]C([C])([C][C]=O)[O])[C]([C])C13[C])[O])[O])(C(=O)O[C])[O] 534.3556539399999 CNP0343430 C31H50O7 95.0847:[C7H11]+;125.0577:[C7H10O2-H]+;126.0652:[C7H10O2]+;140.0793:[C8H13O2-H]+;141.0523:[C7H10O3-H]+;170.0912:[C9H12O3+H]+H+;183.0999:[C10H14O3]+H+;199.0927:[C10H16O4-H]+;271.1522:[C14H23O5]+;419.2818:[C25H39O5]+;449.2469:[C25H39O7-2H]+ UHFFFAOYSA FTBVGAOMLLIHDV 205.9528899912435 95.0847_212.8;125.0577_434.3;126.0652_238.9;140.0793_212.8;141.0523_260.6;170.0912_999.0;183.0999_477.8;199.0927_321.4;271.1522_403.9;419.2818_186.8;449.2469_425.7 11 15 1306 1306_CNP0343430 0.7523530488521876 0.5971448735602791 InChI=1S/C31H50O7/c1-26(2)11-12-31(25(37)38-6)19(13-26)18-7-8-21-27(3)14-20(34)24(36)30(16-32,17-33)22(27)9-10-28(21,4)29(18,5)15-23(31)35/h7,19-24,32-36H,8-17H2,1-6H3 1392.0;1592.0;1492.0;1492.0;1144.0;1044.0;1044.0;1244.0;1044.0;796.0 2 95.0847:[C](=[C])[C][C][C]([C])[C];126.0652:[C]([C][C]([C])[C][C])([C][O])[O];140.0793:[C]([C][C]([C])[C])[C]C(=O)O[C];141.0523:[C]([C])(C([C])([C])C(=O)O[C])[O];155.0683:[C]1([C][C]([C])[C][C]([C][O])[C]1[O])[O];170.0912:[C]1([C][C]([C])[C]([C])[C]([C][O])[C]1[O])[O];183.0999:[C]1[C][C]([C])[C][C]C1([C][O])C(=O)O[C];199.0927:[C][C][C]1[C][C][C]([C](C1([C][O])[C][O])[O])[O];419.2818:[C]1[C]=C2[C]([C])[C]([C])[C]([C]C2([C])C3([C])[C][C][C]4C([C])([C][C]([C](C4([C][O])[C][O])[O])[O])[C]13)[O];449.2469:[C]1[C]=C2[C][C]([C]([C]C2([C])C3([C])[C][C][C]4C([C])([C][C]([C](C4([C][O])[C][O])[O])[O])[C]13)[O])C(=O)O[C] 534.3556539399999 CNP0106678 C31H50O7 95.0847:[C7H10]+H+;126.0652:[C7H12O2-2H]+;140.0793:[C8H13O2-H]+;141.0523:[C7H10O3-H]+;155.0683:[C8H12O3-H]+;170.0912:[C9H14O3]+;183.0999:[C10H15O3]+;199.0927:[C10H17O4-2H]+;419.2818:[C25H39O5]+;449.2469:[C25H38O7-H]+ UHFFFAOYSA HPKJCCRTIBWLDB 182.09492652970232 95.0847_212.8;126.0652_238.9;140.0793_212.8;141.0523_260.6;155.0683_278.0;170.0912_999.0;183.0999_477.8;199.0927_321.4;419.2818_186.8;449.2469_425.7 10 15 1306 1306_CNP0106678 0.7302032018271378 0.593774765547282 InChI=1S/C31H50O7/c1-25(2)10-12-31(24(37)38)13-11-28(5)20(30(31,7)23(25)36)9-8-19-26(3)14-18(34)22(35)27(4,16-32)21(26)17(33)15-29(19,28)6/h9,17-19,21-23,32-36H,8,10-16H2,1-7H3,(H,37,38) 1392.0;1492.0;1392.0;1044.0;1492.0;1244.0;1044.0;796.0;1244.0;1044.0;1044.0 2 95.0847:[C]([C])=[C][C]([C])[C][C];125.0577:[C]([C][C][C])[C]([C])C(=O)[O];126.0652:[C]([C][C][C])[C]([C])C(=O)[O];140.0793:[C]1([C][C]([C])[C][C]([C])[C]1[O])[O];141.0523:[C]([C])[C](C(=O)[O])[C]([C])[C][O];155.0683:[C]1([C][C][C]C([C])([C][O])[C]1[O])[O];170.0912:[C]1[C][C]([C])[C]([C]([C])[C]1C(=O)[O])[O];183.0999:[C]1[C]C([C])([C])[C]([C]([C])[C]1C(=O)[O])[O];199.0927:[C]([C])([C]1[C][C][C]([C](C1([C])[C][O])[O])[O])[O];419.2818:[C]=1[C][C]2C3([C])[C][C]([C](C([C])([C][O])[C]3[C]([C]C2([C])C4([C])[C][C][C]C([C])(C14)[C][O])[O])[O])[O];449.2469:[C]=1[C][C]2[C]3[C][C]([C](C([C])([C][O])[C]3[C]([C]C2([C])C4([C])[C][C][C](C(=O)[O])C([C])(C14)[C][O])[O])[O])[O] 534.3556539399999 CNP0183916 C31H50O7 95.0847:[C7H10]+H+;125.0577:[C7H10O2-H]+;126.0652:[C7H10O2]+;140.0793:[C8H11O2]+H+;141.0523:[C7H10O3-H]+;155.0683:[C8H13O3-2H]+;170.0912:[C9H13O3]+H+;183.0999:[C10H16O3-H]+;199.0927:[C10H17O4-2H]+;419.2818:[C25H38O5]+H+;449.2469:[C25H37O7]+ UHFFFAOYSA DILNVTMMBUYGSA 181.06723693845623 95.0847_212.8;125.0577_434.3;126.0652_238.9;140.0793_212.8;141.0523_260.6;155.0683_278.0;170.0912_999.0;183.0999_477.8;199.0927_321.4;419.2818_186.8;449.2469_425.7 11 15 1306 1306_CNP0183916 0.6905482685785006 0.5808340796443461 InChI=1S/C31H50O7/c1-17(18(2)27(4,5)36)26(37-19(3)33)29(7)31(38-29)25(35)15-24-22-9-8-20-14-21(34)10-12-28(20,6)23(22)11-13-30(24,31)16-32/h17-18,20,22-26,32,35-36H,8-16H2,1-7H3 908.0;1256.0;896.0;1404.0;1256.0;1044.0;896.0;1044.0;1044.0;1044.0;796.0;1392.0;1044.0 2 95.0847:[C]([C])[C]([C])[C]([C])[C];125.0577:[C]([C])[C]([C][C])OC([C])=O;126.0652:[C]([C])([C][C])[C]OC([C])=O;140.0793:[C]([C])C1([C][O])[C][C][C]([C]1)[O];141.0523:[C]([C])[C]([C]([C])[O])OC([C])=O;155.0683:[C]([C])[C](C1([C])[C]O1)OC([C])=O;170.0912:[C]([C])([C][C]OC([C])=O)C([C])([C])[O];183.0999:[C]([C])([C][C])[C](C1([C])[C]O1)OC([C])=O;199.0927:[C]([C])[C](C1([C])[C]([C]([C])[O])O1)OC([C])=O;227.0891:C([C])(=O)O[C]C1([C])C2([C]([C][C][C]2[C][O])[O])O1;271.1522:[C]([C])([C]([C])C([C])([C])[O])[C](C1([C])[C]([C][O])O1)OC([C])=O;315.1772:[C]([C])([C]([C])C([C])([C])[O])[C](C1([C])C([C][O])([C][C][O])O1)OC([C])=O;419.2818:[C]1[C][C]([C])C([C])([C][C])[C]2[C][C]C3([C][O])[C]([C][C](C43C([C])([C]([C][C])OC([C])=O)O4)[O])[C]12 534.35565394 CNP0427736 C31H50O7 95.0847:[C7H13-2H]+;125.0577:[C7H11O2-2H]+;126.0652:[C7H12O2-2H]+;140.0793:[C8H12O2]+;141.0523:[C7H11O3-2H]+;155.0683:[C8H11O3]+;170.0912:[C9H16O3-2H]+;183.0999:[C10H15O3]+;199.0927:[C10H15O4]+;227.0891:[C11H15O5]+;271.1522:[C14H24O5-H]+;315.1772:[C16H27O6]+;419.2818:[C25H39O5]+ UHFFFAOYSA BWPAQQQTOBXIJE 177.12107018215534 95.0847_212.8;125.0577_434.3;126.0652_238.9;140.0793_212.8;141.0523_260.6;155.0683_278.0;170.0912_999.0;183.0999_477.8;199.0927_321.4;227.0891_186.8;271.1522_403.9;315.1772_199.8;419.2818_186.8 13 15 1306 1306_CNP0427736 0.65035266077953 0.5403860039152037 InChI=1S/C31H50O7/c1-26(2,35)13-11-25-30(7,38-27(3,4)37-25)24-9-8-12-31(36)19-15-21(32)20-16-22(33)23(34)17-28(20,5)18(19)10-14-29(24,31)6/h15,18,20,22-25,33-36H,8-14,16-17H2,1-7H3 1244.0;896.0;896.0;1044.0;796.0;960.0;1392.0;708.0;1516.0 2 125.0577:C1([C])([C])O[C]C([C])([C])O1;126.0652:[C]1([C])[C]([C])OC([C])([C])O1;140.0793:[C][C][C]1[C]([C])OC([C])([C])O1;141.0523:[C]1([C][C]([C]([C][C]1)[O])[O])[C]=O;155.0683:[C]1([C][C]([C]([C][C]1[C])[O])[O])[C]=O;170.0912:[C]1([C][C]([C]([C][C]1[C])[O])[O])C([C])=O;183.0999:[C]([C])C1([C])[C][C]([C]([C][C]1[C]=O)[O])[O];419.2818:[C]1[C][C]C2(C3=[C]C([C]4[C][C]([C]([C]C4([C])[C]3[C][C]C2([C])[C]1[C]([C])O[C]([C])[C])[O])[O])=O)[O];449.2469:[C]([C][C](C([C])([C]C1([C])[C][C][C]2C(=[C]C([C]3[C][C]([C]([C]C23[C])[O])[O])=O)[C]1[O])[O])[O])C([C])([C])[O] 534.3556539399999 CNP0088997 C31H50O7 125.0577:[C7H11O2-2H]+;126.0652:[C7H12O2-2H]+;140.0793:[C8H14O2-2H]+;141.0523:[C7H9O3]+;155.0683:[C8H12O3-H]+;170.0912:[C9H13O3]+H+;183.0999:[C10H15O3]+;419.2818:[C25H38O5]+H+;449.2469:[C25H38O7-H]+ UHFFFAOYSA AIIAXBQSTFPGGN 164.78672770634657 125.0577_434.3;126.0652_238.9;140.0793_212.8;141.0523_260.6;155.0683_278.0;170.0912_999.0;183.0999_477.8;419.2818_186.8;449.2469_425.7 9 15 1306 1306_CNP0088997 0.7899663811334806 0.4427293326087462 InChI=1S/C31H50O7/c1-25(2,37)13-12-21(33)31(9,38)30(8)23(35)15-27(5)20-11-10-17-18(14-19(32)24(36)26(17,3)4)29(20,7)22(34)16-28(27,30)6/h10,18-20,23-24,32,35-38H,11-16H2,1-9H3 1392.0;1244.0;1144.0;808.0;1244.0;1244.0;1144.0;1492.0;1244.0;348.0 2 95.0847:[C]([C]=[C][C]([C])[C])[C];125.0577:[C][C]C(C([C])([C][C])[O])=O;126.0652:[C][C]C(C([C])([C][C])[O])=O;140.0793:[C]([C]C([C]([C])[O])=O)[C]([C])[C];141.0523:C([C])(C([C])([C]([C])[C][O])[O])=O;155.0683:C([C])(C([C])([C]([C])[C]([C])[O])[O])=O;170.0912:[C]([C]C(C([C])([C][C])[O])=O)[C]([C])[O];183.0999:[C]([C][C]([C]([C]([C])[C])[O])[O])[C]([C])[C]=O;199.0927:[C]([C]C(C([C])([C]([C])[C][O])[O])=O)[C]([C])[O];419.2818:[C]1[C]=C2[C]([C][C]([C](C2([C])[C])[O])[O])C3([C])[C]1C4([C])[C][C](C([C])(C4([C])[C]C3=O)[C]([C])[O])[O] 534.3556539399999 CNP0279146 C31H50O7 95.0847:[C7H10]+H+;125.0577:[C7H11O2-2H]+;126.0652:[C7H11O2-H]+;140.0793:[C8H13O2-H]+;141.0523:[C7H11O3-2H]+;155.0683:[C8H13O3-2H]+;170.0912:[C9H15O3-H]+;183.0999:[C10H16O3-H]+;199.0927:[C10H17O4-2H]+;419.2818:[C25H39O5]+ UHFFFAOYSA DIELLGOYKSUKFX 135.00704579990952 95.0847_212.8;125.0577_434.3;126.0652_238.9;140.0793_212.8;141.0523_260.6;155.0683_278.0;170.0912_999.0;183.0999_477.8;199.0927_321.4;419.2818_186.8 10 15 1306 1306_CNP0279146 0.618537239997462 0.3956746008409494 InChI=1S/C31H50O7/c1-26(18-32)13-15-31(25(35)36)16-14-28(3)20(21(31)17-26)7-8-22-27(2,11-10-24(34)38-6)23(30(5,37)19-33)9-12-29(22,28)4/h7,21-23,32-33,37H,8-19H2,1-6H3,(H,35,36) 1492.0;1244.0;1144.0;1144.0;1044.0;696.0;796.0;1244.0;696.0 2 95.0847:[C][C][C]([C])[C]([C])[C];125.0577:[C]([C]C(=O)O[C])[C]([C])[C];126.0652:[C]([C]C(=O)O[C])[C]([C])[C];140.0793:[C]([C]C(=O)O[C])[C]([C])[C][C];155.0683:[C]1[C][C]([C][C][C]1C(=O)[O])[C][O];170.0912:[C]1[C]C([C])([C][C][C]1C(=O)[O])[C][O];183.0999:[C]1[C]C([C])([C][C]C1([C])C(=O)[O])[C][O];199.0927:[C]([C]C(=O)O[C])[C][C]([C])C([C])([C][O])[O];419.2818:[C]1[C]=C2[C]3[C]C([C])([C][C]C3([C][C]C2([C])[C]([C])[C]1[C]([C])[C][C]C(=O)O[C])C(=O)[O])[C][O] 534.3556539399999 CNP0085096 C31H50O7 95.0847:[C7H12-H]+;125.0577:[C7H11O2-2H]+;126.0652:[C7H11O2-H]+;140.0793:[C8H13O2-H]+;155.0683:[C8H11O3]+;170.0912:[C9H14O3]+;183.0999:[C10H16O3-H]+;199.0927:[C10H17O4-2H]+;419.2818:[C25H38O5]+H+ UHFFFAOYSA SUUYXWGSSHWCRR 120.6580522750294 95.0847_212.8;125.0577_434.3;126.0652_238.9;140.0793_212.8;155.0683_278.0;170.0912_999.0;183.0999_477.8;199.0927_321.4;419.2818_186.8 9 15 1306 1306_CNP0085096 0.6254514444689963 0.3889815022789974 InChI=1S/C31H50O7/c1-16(2)31(37)14-19(38-25(31)36)17(3)18-9-10-27(5)20-7-8-21-28(6,24(34)35)22(32)13-23(33)30(21)15-29(20,30)12-11-26(18,27)4/h16-23,25,32-33,36-37H,7-15H2,1-6H3,(H,34,35) 1044.0;908.0;808.0;1392.0;1244.0;1244.0;1144.0;1244.0;1392.0;708.0 2 95.0847:[C]1[C][C][C]([C])[C]1[C];125.0577:[C]([C])([C])C1([C][C]O[C]1)[O];126.0652:[C]([C])([C])C1([C][C]O[C]1)[O];140.0793:[C]([C])[C]1[C][C]1[C]([C][C][O])[O];141.0523:[C]([C])([C])[C]1[C][C]([C]([O])O1)[O];155.0683:[C]([C])([C][C])[C]1[C][C]([C]([O])O1)[O];170.0912:[C]([C])C1([C][C]([C]([C])[C])O[C]1[O])[O];183.0999:[C]([C])C1([C][C]([C]([C])[C][C])O[C]1[O])[O];199.0927:[C]1([C])C([C])([C]([C][C]([C]1[C])[O])[O])C(=O)[O];419.2818:[C]1[C][C]2C3([C])[C][C][C]([C]([C])[C][O])C3([C])[C][C]C42[C]C54[C]1C([C])([C]([C][C]5[O])[O])C(=O)[O] 534.3556539399999 CNP0290426 C31H50O7 95.0847:[C7H11]+;125.0577:[C7H11O2-2H]+;126.0652:[C7H11O2-H]+;140.0793:[C8H12O2]+;141.0523:[C7H11O3-2H]+;155.0683:[C8H13O3-2H]+;170.0912:[C9H15O3-H]+;183.0999:[C10H17O3-2H]+;199.0927:[C10H15O4]+;419.2818:[C25H38O5]+H+ UHFFFAOYSA LJGQDTOIMKCBDQ 118.61704121580664 95.0847_212.8;125.0577_434.3;126.0652_238.9;140.0793_212.8;141.0523_260.6;155.0683_278.0;170.0912_999.0;183.0999_477.8;199.0927_321.4;419.2818_186.8 10 15 1306 1306_CNP0290426 0.551461550963496 0.3872879319637707 InChI=1S/C31H50O7/c1-17-15-18-23(26(4,5)35)38-31(37-18)22(17)27(6)13-14-30-16-29(30,12-11-21(32)36-8)19(25(2,3)34)9-10-20(30)28(27,7)24(31)33/h17-20,22-24,33-35H,9-16H2,1-8H3 1492.0;1044.0;1044.0;1392.0;1492.0;1044.0;1044.0;796.0;1044.0;896.0 2 95.0847:[C]([C])([C])[C][C]([C])[C];125.0577:[C]1([C])[C][C]2[C]O[C]([C]1)O2;126.0652:[C]1([C])[C][C]2[C]O[C]([C]1)O2;140.0793:[C]([C]C(=O)O[C])[C]1[C][C]1[C];141.0523:[C]1([C]O[C]([C])O1)C([C])([C])[O];155.0683:[C]1([C])[C][C]2[C]OC([C]1)([C][O])O2;170.0912:[C]1[C][C]2[C](C([C])([C])[O])O[C]([C]1)O2;183.0999:[C]1([C])[C][C]2[C](C([C])([C])[O])O[C]([C]1)O2;199.0927:[C]1[C][C]2[C](C([C])([C])[O])OC([C]1)([C][O])O2;419.2818:[C]1[C][C]C2([C][C]C(=O)O[C])[C]C32[C][C]C4([C])[C]5[C]([C])[C][C]6[C]OC5([C](C4([C])[C]13)[O])O6 534.3556539399999 CNP0120773 C31H50O7 95.0847:[C7H12-H]+;125.0577:[C7H9O2]+;126.0652:[C7H9O2]+H+;140.0793:[C8H11O2]+H+;141.0523:[C7H10O3-H]+;155.0683:[C8H11O3]+;170.0912:[C9H13O3]+H+;183.0999:[C10H16O3-H]+;199.0927:[C10H15O4]+;419.2818:[C25H36O5+2H]+H+ UHFFFAOYSA JZUUWKMJMGBGBU 118.10059943462645 95.0847_212.8;125.0577_434.3;126.0652_238.9;140.0793_212.8;141.0523_260.6;155.0683_278.0;170.0912_999.0;183.0999_477.8;199.0927_321.4;419.2818_186.8 10 15 1306 1306_CNP0120773 0.552963132310744 0.3824169963124556 InChI=1S/C34H47NO4/c1-20-9-12-31-34(3,38)27-11-10-23-24(26(27)19-35(31)18-20)16-28-25(23)17-30(36)29-15-22(13-14-33(28,29)2)39-32(37)21-7-5-4-6-8-21/h4-8,20,22-29,31,38H,9-19H2,1-3H3/p+1 1056.0;1920.0;2020.0;1044.0;1244.0;1144.0;1001.0 2 95.0847:[C]1[C][C][C][C][C]1[C];125.0577:[C][C][C]([C])OC([c][c])=O;126.0652:[C][C][C]([C])OC([c][c])=O;140.0793:[C]1[C][C]([C][C][C]1[C])O[C]=O;170.0912:[C]1[C][C]([C][C]([C]=O)[C]1[C])O[C]=O;183.0999:[C]1[C][C]([C][C](C([C])=O)[C]1[C])O[C]=O;449.2469:[c]1[c][c][c]c([c]1)C(=O)O[C]2[C][C][C]3[C]4[C][C]5[C]([C][C][C]6[C]5[C][N+][C]C6([C])[O])[C]4[C]C([C]3[C]2)=O 534.35778543609 CNP0240874 C34H48NO4+ 95.0847:[C7H11]+;125.0577:[C7H8O2]+H+;126.0652:[C7H8O2+H]+H+;140.0793:[C8H11O2]+H+;170.0912:[C9H11O3+2H]+H+;183.0999:[C10H13O3+H]+H+;449.2469:[C28H35NO4]+ UHFFFAOYSA AQGKXMYBXMXQKH 116.61524352045969 95.0847_212.8;125.0577_434.3;126.0652_238.9;140.0793_212.8;170.0912_999.0;183.0999_477.8;449.2469_425.7 7 15 1306 1306_CNP0240874 0.4753583372689144 0.1756810343999945 InChI=1S/C37H46N2O/c1-20-13-28-21(2)7-10-31-35(30(28)14-20)37(31,34(38)19-40)24-8-9-26-23(16-24)17-32-29(26)18-25-15-22-11-12-36(25,32)39-33-6-4-3-5-27(22)33/h3-6,8-9,11-12,19-20,22-26,28-32,34-35,39H,2,7,10,13-18,38H2,1H3 1144.0;1756.0;1392.0;696.0;696.0 2 95.0847:[C]1[C][C]([C]=[C])[C][C]1;141.0523:[c]([c])c1[C][C]=[C][C][N]c1[c][c];155.0683:[c]1[c][c]c2[C][C]=[C][C]([C])[N]c2[c]1;170.0912:[c]1[c][c]c2[C]3[C]=[C][C]([C][C]3)[N]c2[c]1;183.0999:[c]1[c][c]c2[C]3[C]=[C][C]([C]([C]3)[C])[N]c2[c]1 534.361014092 CNP0090929 C37H46N2O 95.0847:[C7H9+H]+H+;141.0523:[C10H8N-H]+;155.0683:[C11H9N]+;170.0912:[C12H11N]+H+;183.0999:[C13H13N]+ UHFFFAOYSA VPTXCIOCGUABOG 53.57263616950367 95.0847_212.8;141.0523_260.6;155.0683_278.0;170.0912_999.0;183.0999_477.8 5 15 1306 1306_CNP0090929 0.3678524057691078 1.0 InChI=1S/C19H24O5/c1-12(2)9-10-23-15-7-5-13-6-8-17(21)24-18(13)14(15)11-16(20)19(3,4)22/h5-9,16,20,22H,10-11H2,1-4H3 1672.0;1156.0;2296.0;448.0;348.0;796.0 2 107.0499:[c]([c])[c]O[C][C]=[C][C];221.1134:[c]1[c][c]c(c([C][C][O])c1O[C][C]=C([C])[C])o;255.1547:[C]([C]=C([C])[C])Oc([c])c([C][C](C([C])([C])[O])[O])[c]o;276.0979:[c]1[c]c2[c][c]c(=O)oc2c([C][C](C([C])([C])[O])[O])c1O[C];277.1054:[c]1[c]c2[c][c]c(=O)oc2c([C][C](C([C])([C])[O])[O])c1O[C];301.0968:[c]1[c]c2[c][c]c(=O)oc2c([C][C](C([C])([C])[O])[O])c1O[C][C]=[C] 332.162373868 CNP0409813 C19H24O5 107.0499:[C7H8O-H]+;221.1134:[C13H15O3+H]+H+;255.1547:[C14H21O4+H]+H+;276.0979:[C15H17O5-H]+;277.1054:[C15H17O5]+;301.0968:[C17H18O5-H]+ UHFFFAOYSA UZPHFSSGJMLBAY 312.1411722630824 107.0499_182.7;221.1134_104.8;255.1547_102.3;276.0979_102.3;277.1054_999.0;301.0968_117.0 6 9 794 794_CNP0409813 0.9383811258216436 0.9994534404490676 InChI=1S/C19H24O5/c1-12(2)5-8-14-15(23-11-16(20)19(3,4)22)9-6-13-7-10-17(21)24-18(13)14/h5-7,9-10,16,20,22H,8,11H2,1-4H3 1784.0;1156.0;2296.0;448.0;348.0;796.0 2 107.0499:[C]([C]=C([C])[C])[c][c][O];221.1134:[c]1[c]c([c][c])[c][c]c1O[C][C](C([C])([C])[O])[O];255.1547:[C]([C]=C([C])[C])c(c([c])O[C][C](C([C])([C])[O])[O])[c]o;276.0979:[c]1[c]c2[c][c]c(=O)oc2c([C])c1O[C][C](C([C])([C])[O])[O];277.1054:[c]1[c]c2[c][c]c(=O)oc2c([C])c1O[C][C](C([C])([C])[O])[O];301.0968:[C]([C]=[C])c1c([c][c]c2[c][c]c(=O)oc21)O[C][C](C([C])([C])[O])[O] 332.16237386800003 CNP0127221 C19H24O5 107.0499:[C7H9O-2H]+;221.1134:[C13H15O3+H]+H+;255.1547:[C14H21O4+H]+H+;276.0979:[C15H17O5-H]+;277.1054:[C15H17O5]+;301.0968:[C17H18O5-H]+ UHFFFAOYSA WCRIXDCUKSRGRM 311.9705685241428 107.0499_182.7;221.1134_104.8;255.1547_102.3;276.0979_102.3;277.1054_999.0;301.0968_117.0 6 9 794 794_CNP0127221 0.937789726098398 0.9971669959544334 InChI=1S/C19H24O5/c1-11(2)5-7-14-17(22)13(10-15(20)19(3,4)23)9-12-6-8-16(21)24-18(12)14/h5-6,8-9,15,20,22-23H,7,10H2,1-4H3 2396.0;1156.0;2296.0;448.0;348.0;796.0 2 107.0499:[C]([C]=C([C])[C])[c][c]o;221.1134:[c][c]c1[c]c([C][C](C([C])([C])[O])[O])c([c][c]1)[O];255.1547:[C]([C]=C([C])[C])c(c([c][C][C](C([C])([C])[O])[O])[O])[c]o;276.0979:[c]1[c]c2[c]c([C][C](C([C])([C])[O])[O])c(c([C])c2oc1=O)[O];277.1054:[c]1[c]c2[c]c([C][C](C([C])([C])[O])[O])c(c([C])c2oc1=O)[O];301.0968:[C]([C]=[C])c1c(c([c]c2[c][c]c(=O)oc21)[C][C](C([C])([C])[O])[O])[O] 332.162373868 CNP0305264 C19H24O5 107.0499:[C7H9O-2H]+;221.1134:[C13H15O3+H]+H+;255.1547:[C14H21O4+H]+H+;276.0979:[C15H17O5-H]+;277.1054:[C15H17O5]+;301.0968:[C17H18O5-H]+ UHFFFAOYSA GQKIKZRGVFXRKJ 311.2568750592732 107.0499_182.7;221.1134_104.8;255.1547_102.3;276.0979_102.3;277.1054_999.0;301.0968_117.0 6 9 794 794_CNP0305264 0.9377599459193557 0.987246519685774 InChI=1S/C19H24O5/c1-6-14(5)18(21)22-10-19(11-23-19)15-8-7-13(4)9-16(15)24-17(20)12(2)3/h6-9,12H,10-11H2,1-5H3 708.0;448.0;448.0;348.0;796.0 2 107.0499:[c]1[c]c([C])[c]c([c]1)[O];221.1134:[c]1[c]c([C])[c]c(c1[C]2[C]O2)OC([C]([C])[C])=O;276.0979:[c]1[c]c([C])[c]c(c1C2([C]O[C]=O)[C]O2)OC([C]([C])[C])=O;277.1054:[c]1[c]c([C])[c]c(c1C2([C]O[C]=O)[C]O2)OC([C]([C])[C])=O;301.0968:[c]1[c]c([C])[c]c(c1C2([C]OC(C([C])=[C])=O)[C]O2)OC([C][C])=O 332.16237386800003 CNP0160249 C19H24O5 107.0499:[C7H6O]+H+;221.1134:[C13H15O3+H]+H+;276.0979:[C15H17O5-H]+;277.1054:[C15H17O5]+;301.0968:[C17H18O5-H]+ UHFFFAOYSA ZGXYCHGIDNWUEN 308.1602859673657 107.0499_182.7;221.1134_104.8;276.0979_102.3;277.1054_999.0;301.0968_117.0 5 9 794 794_CNP0160249 0.968188123982072 0.9617261455994492 InChI=1S/C19H24O5/c1-6-12(4)18-14-9-17(21)24-16(8-7-11(2)3)15(14)10-22-19(18)23-13(5)20/h6-7,10,14,16,18-19H,1,4,8-9H2,2-3,5H3 1420.0;708.0;448.0;348.0;796.0 2 107.0499:[C](=[C])C(=[C])[C][C]O[C];221.1134:[C]([C]=C([C])[C])[C]1C2=[C]O[C][C][C]2[C]C(=O)O1;276.0979:[C](=[C])C(=[C])[C]1[C]2[C]C(=O)O[C]([C])C2=[C]O[C]1OC([C])=O;277.1054:[C](=[C])C(=[C])[C]1[C]2[C]C(=O)O[C]([C])C2=[C]O[C]1OC([C])=O;301.0968:[C](=[C])C(=[C])[C]1[C]2[C]C(=O)O[C]([C][C]=[C])C2=[C]O[C]1OC([C])=O 332.16237386800003 CNP0107601 C19H24O5 107.0499:[C7H8O-H]+;221.1134:[C13H16O3]+H+;276.0979:[C15H17O5-H]+;277.1054:[C15H17O5]+;301.0968:[C17H18O5-H]+ UHFFFAOYSA VJHRYODKPASJPU 300.19432648346793 107.0499_182.7;221.1134_104.8;276.0979_102.3;277.1054_999.0;301.0968_117.0 5 9 794 794_CNP0107601 0.9700150822980547 0.961514458262581 InChI=1S/C19H24O5/c1-13(2)10-16(20)11-14(3)8-9-24-17-7-6-15(19(21)23-5)12-18(17)22-4/h6-7,10-12H,8-9H2,1-5H3 708.0;896.0;448.0;348.0;796.0 2 107.0499:[c]1[c][c][c]c([c]1)O[C];221.1134:[c]1[c][c][c]c(c1O[C][C]C([C])=[C][C]=O)O[C];276.0979:[c]1[c]c([c]c(c1O[C][C]C([C])=[C][C]=O)O[C])C(=O)O[C];277.1054:[c]1[c]c([c]c(c1O[C][C]C([C])=[C][C]=O)O[C])C(=O)O[C];301.0968:[c]1[c]c([c]c(c1O[C][C]C([C])=[C]C([C]=[C])=O)O[C])C(=O)O[C] 332.162373868 CNP0131680 C19H24O5 107.0499:[C7H6O]+H+;221.1134:[C13H14O3+2H]+H+;276.0979:[C15H17O5-H]+;277.1054:[C15H17O5]+;301.0968:[C17H18O5-H]+ UHFFFAOYSA SEGGYFXFABDPTI 300.12825014998464 107.0499_182.7;221.1134_104.8;276.0979_102.3;277.1054_999.0;301.0968_117.0 5 9 794 794_CNP0131680 0.92737134942829 0.961514458262581 InChI=1S/C19H24O5/c1-13(2)10-16(20)11-14(3)8-9-24-17-7-6-15(19(21)23-5)12-18(17)22-4/h6-8,10,12H,9,11H2,1-5H3 708.0;896.0;448.0;348.0;796.0 2 107.0499:[c]1[c][c][c]c([c]1)O[C];221.1134:[c]1[c][c][c]c(c1O[C][C]=C([C])[C][C]=O)O[C];276.0979:[c]1[c]c([c]c(c1O[C][C]=C([C])[C][C]=O)O[C])C(=O)O[C];277.1054:[c]1[c]c([c]c(c1O[C][C]=C([C])[C][C]=O)O[C])C(=O)O[C];301.0968:[c]1[c]c([c]c(c1O[C][C]=C([C])[C]C([C]=[C])=O)O[C])C(=O)O[C] 332.162373868 CNP0138500 C19H24O5 107.0499:[C7H6O]+H+;221.1134:[C13H14O3+2H]+H+;276.0979:[C15H17O5-H]+;277.1054:[C15H17O5]+;301.0968:[C17H18O5-H]+ UHFFFAOYSA UYJJBSCMLVMHNL 300.12825014998464 107.0499_182.7;221.1134_104.8;276.0979_102.3;277.1054_999.0;301.0968_117.0 5 9 794 794_CNP0138500 0.9271933414982998 0.9610979608855216 InChI=1S/C19H24O5/c1-6-14(5)18(21)24-16-9-13(4)7-8-15(16)19(11-23-19)10-22-17(20)12(2)3/h6-9,12H,10-11H2,1-5H3 708.0;908.0;448.0;348.0;796.0 2 107.0499:[c]1[c]c([C])[c]c([c]1)[O];221.1134:[c]1[c]c([C])[c][c]c1C2([C]OC([C][C])=O)[C]O2;276.0979:[c]1[c]c([C])[c]c(c1C2([C]OC([C]([C])[C])=O)[C]O2)O[C]=O;277.1054:[c]1[c]c([C])[c]c(c1C2([C]OC([C]([C])[C])=O)[C]O2)O[C]=O;301.0968:[c]1[c]c([C])[c]c(c1C2([C]OC([C][C])=O)[C]O2)OC(C([C])=[C])=O 332.16237386800003 CNP0304547 C19H24O5 107.0499:[C7H6O]+H+;221.1134:[C13H14O3+2H]+H+;276.0979:[C15H17O5-H]+;277.1054:[C15H17O5]+;301.0968:[C17H18O5-H]+ UHFFFAOYSA VCVMMEZVZPFGOV 299.99824417046483 107.0499_182.7;221.1134_104.8;276.0979_102.3;277.1054_999.0;301.0968_117.0 5 9 794 794_CNP0304547 0.9442151287026032 0.9599272668777008 InChI=1S/C19H24O5/c1-10(2)9-22-15-8-19(5)16(20)7-13(24-19)11(3)6-14-17(15)12(4)18(21)23-14/h6-7,10,14-15,17H,4,8-9H2,1-3,5H3 1416.0;796.0;1868.0;360.0;460.0;796.0 2 107.0499:C([C])(=[C][C])[C]=[C][C]=O;221.1134:[C]([C])([C])[C]O[C][C]1C(=[C])C(=O)O[C]1[C]=[C][C];255.1547:[C]([C])([C])[C]O[C]([C][C]([C])[O])[C]1C(=[C])C(=O)O[C]1[C];276.0979:C1([C])=[C][C]2[C](C(=[C])C(=O)O2)[C]([C]C3([C])C([C]=C1O3)=O)[O];277.1054:C1([C])=[C][C]2[C](C(=[C])C(=O)O2)[C]([C]C3([C])C([C]=C1O3)=O)[O];301.0968:[C][C]O[C]1[C]C2([C])C([C]=C(C([C])=[C][C]3[C]1C(=[C])C(=O)O3)O2)=O 332.16237386800003 CNP0323500 C19H24O5 107.0499:[C7H6O]+H+;221.1134:[C13H18O3-H]+;255.1547:[C14H20O4+2H]+H+;276.0979:[C15H15O5]+H+;277.1054:[C15H15O5+H]+H+;301.0968:[C17H18O5-H]+ UHFFFAOYSA WXLQAQJAQMBQGO 299.6328223705023 107.0499_182.7;221.1134_104.8;255.1547_102.3;276.0979_102.3;277.1054_999.0;301.0968_117.0 6 9 794 794_CNP0323500 0.9770801388873394 0.9519059224381856 InChI=1S/C19H24O5/c1-13(2)5-8-16-12-15(7-10-18(21)23-4)6-9-17(16)24-19(22)11-14(3)20/h5-7,9-10,12,14,20H,8,11H2,1-4H3 1784.0;896.0;448.0;348.0;796.0 2 107.0499:[C]([C]=C([C])[C])[c][c][O];221.1134:[c]1[c]c([C]=[C])[c]c([C])c1OC([C][C]([C])[O])=O;276.0979:[c]1[c]c([C]=[C]C(=O)O[C])[c]c([C])c1OC([C][C]([C])[O])=O;277.1054:[c]1[c]c([C]=[C]C(=O)O[C])[c]c([C])c1OC([C][C]([C])[O])=O;301.0968:[C]([C]=[C])c1[c]c([c][c]c1OC([C][C]([C])[O])=O)[C]=[C]C(=O)O[C] 332.16237386800003 CNP0306252 C19H24O5 107.0499:[C7H9O-2H]+;221.1134:[C13H14O3+2H]+H+;276.0979:[C15H17O5-H]+;277.1054:[C15H17O5]+;301.0968:[C17H18O5-H]+ UHFFFAOYSA GFMRQLQKMGDZBA 297.12903051402606 107.0499_182.7;221.1134_104.8;276.0979_102.3;277.1054_999.0;301.0968_117.0 5 9 794 794_CNP0306252 0.953156969354781 0.9515065943130888 InChI=1S/C19H24O5/c1-13(2)10-16(20)11-14(3)8-9-24-19(21)15-6-7-17(22-4)18(12-15)23-5/h6-8,10,12H,9,11H2,1-5H3 808.0;1191.0;448.0;348.0;796.0 2 107.0499:[c]1[c][c][c]c([c]1)O[C];221.1134:[c]1[c]c([c]c(c1O[C])O[C])[C]O[C][C]=[C][C];276.0979:[c]1[c]c([c]c(c1O[C])O[C])C(=O)O[C][C]=C([C])[C][C]=O;277.1054:[c]1[c]c([c]c(c1O[C])O[C])C(=O)O[C][C]=C([C])[C][C]=O;301.0968:[c]1[c]c([c]c(c1O[C])O[C])C(=O)O[C][C]=C([C])[C]C([C]=[C])=O 332.162373868 CNP0403625 C19H24O5 107.0499:[C7H5O+H]+H+;221.1134:[C13H15O3+H]+H+;276.0979:[C15H17O5-H]+;277.1054:[C15H17O5]+;301.0968:[C17H18O5-H]+ UHFFFAOYSA SCMSOXISMWKAIZ 297.0043837649407 107.0499_182.7;221.1134_104.8;276.0979_102.3;277.1054_999.0;301.0968_117.0 5 9 794 794_CNP0403625 0.9278458510395801 0.9509414353362772 InChI=1S/C19H24O5/c1-13(2)10-16(20)11-14(3)8-9-24-19(21)15-6-7-17(22-4)18(12-15)23-5/h6-7,10-12H,8-9H2,1-5H3 796.0;1224.0;448.0;348.0;796.0 2 107.0499:[C]([C])=[C]C([C]=[C][C])=O;221.1134:[C]([C]C([C])=[C]C([C]=C([C])[C])=O)OC([c][c])=O;276.0979:[c]1[c]c([c]c(c1O[C])O[C])C(=O)O[C][C]C([C])=[C][C]=O;277.1054:[c]1[c]c([c]c(c1O[C])O[C])C(=O)O[C][C]C([C])=[C][C]=O;301.0968:[c]1[c]c([c]c(c1O[C])O[C])C(=O)O[C][C]C([C])=[C]C([C]=[C])=O 332.162373868 CNP0408885 C19H24O5 107.0499:[C7H8O-H]+;221.1134:[C13H16O3]+H+;276.0979:[C15H17O5-H]+;277.1054:[C15H17O5]+;301.0968:[C17H18O5-H]+ UHFFFAOYSA BJMCAZDQBKCTQW 296.82797437940377 107.0499_182.7;221.1134_104.8;276.0979_102.3;277.1054_999.0;301.0968_117.0 5 9 794 794_CNP0408885 0.9294759152593816 0.9473770564198052 InChI=1S/C19H24O5/c1-12(2)4-6-14-10-15(7-9-17(21)22)19(24)16(18(14)23)8-5-13(3)11-20/h4-5,7,9-10,20,23-24H,6,8,11H2,1-3H3,(H,21,22) 1672.0;1060.0;448.0;348.0;796.0 2 107.0499:[C]([C]=[C][C])c([c])[c][O];221.1134:[C]([C]=C([C])[C][O])c1c(c([C])[c]c([C])c1[O])[O];276.0979:[C]([C]=C([C])[C][O])c1c(c([C])[c]c([C]=[C]C(=O)[O])c1[O])[O];277.1054:[C]([C]=C([C])[C][O])c1c(c([C])[c]c([C]=[C]C(=O)[O])c1[O])[O];301.0968:[C]([C]=[C])c1[c]c([C]=[C]C(=O)[O])c(c([C][C]=C([C])[C][O])c1[O])[O] 332.16237386800003 CNP0164642 C19H24O5 107.0499:[C7H8O-H]+;221.1134:[C13H15O3+H]+H+;276.0979:[C15H17O5-H]+;277.1054:[C15H17O5]+;301.0968:[C17H18O5-H]+ UHFFFAOYSA LJEOUEJSKJJZGU 295.7153849660264 107.0499_182.7;221.1134_104.8;276.0979_102.3;277.1054_999.0;301.0968_117.0 5 9 794 794_CNP0164642 0.956505071287187 0.9447127778660132 InChI=1S/C19H24O5/c1-11(2)7-13(20)8-12(3)5-6-14-17(23-4)9-15-16(18(14)21)10-24-19(15)22/h5,7,9,13,20-21H,6,8,10H2,1-4H3 1772.0;1144.0;448.0;348.0;796.0 2 107.0499:[C]([C]=[C][C])[c][c]O[C];221.1134:[C]([C]=C([C])[C][C][O])c1c([c][c][c]c1[O])O[C];276.0979:[C]([C]=C([C])[C][C][O])c1c([c]c2c([C]OC2=O)c1[O])O[C];277.1054:[C]([C]=C([C])[C][C][O])c1c([c]c2c([C]OC2=O)c1[O])O[C];301.0968:[C]([C]=C([C])[C][C]([C]=[C])[O])c1c([c]c2c([C]OC2=O)c1[O])O[C] 332.162373868 CNP0165581 C19H24O5 107.0499:[C7H9O-2H]+;221.1134:[C13H15O3+H]+H+;276.0979:[C15H17O5-H]+;277.1054:[C15H17O5]+;301.0968:[C17H18O5-H]+ UHFFFAOYSA IEEOEOCAXCAZFD 294.8837539350104 107.0499_182.7;221.1134_104.8;276.0979_102.3;277.1054_999.0;301.0968_117.0 5 9 794 794_CNP0165581 0.9183459328859119 0.9442831578273646 InChI=1S/C19H24O5/c1-11(2)7-6-8-12(3)9-10-14-16(21)15(13(4)20)17(22)18(23)19(14)24-5/h7,9,22H,6,8,10H2,1-5H3 1244.0;1308.0;448.0;348.0;796.0 2 107.0499:[C]([C]=[C][C])[C]=[C]O[C];221.1134:[C]([C])C([C])=[C][C]C(C([C]C([C])=O)=O)=[C]O[C];276.0979:[C]([C])C([C])=[C][C]C=1C(C(C([C])=O)=C(C(C1O[C])=O)[O])=O;277.1054:[C]([C])C([C])=[C][C]C=1C(C(C([C])=O)=C(C(C1O[C])=O)[O])=O;301.0968:[C]([C][C]C([C])=[C][C]C=1C(C(C([C])=O)=C(C(C1O[C])=O)[O])=O)=[C] 332.162373868 CNP0189911 C19H24O5 107.0499:[C7H9O-2H]+;221.1134:[C13H16O3]+H+;276.0979:[C15H17O5-H]+;277.1054:[C15H17O5]+;301.0968:[C17H18O5-H]+ UHFFFAOYSA OQXBIAZWYQYBDU 294.74965183251885 107.0499_182.7;221.1134_104.8;276.0979_102.3;277.1054_999.0;301.0968_117.0 5 9 794 794_CNP0189911 0.9230679770866145 0.9426648029994896 InChI=1S/C19H24O5/c1-5-10(2)18(22)24-17-14-11(3)9-23-16(14)15(21)12-7-6-8-13(20)19(12,17)4/h5,9,12-13,17,20H,6-8H2,1-4H3 696.0;448.0;348.0;796.0 2 221.1134:[C]1[C][C][C]([C]([C])[C]1C(c2[c]c([C])[c]o2)=O)[O];276.0979:[C]1[C][C][C](C2([C])[C]1C(c3c(c([C])[c]o3)[C]2O[C]=O)=O)[O];277.1054:[C]1[C][C][C](C2([C])[C]1C(c3c(c([C])[c]o3)[C]2O[C]=O)=O)[O];301.0968:[C]1[C][C][C](C2([C])[C]1C(c3c(c([C])[c]o3)[C]2OC([C]=[C])=O)=O)[O] 332.16237386800003 CNP0243657 C19H24O5 221.1134:[C13H16O3]+H+;276.0979:[C15H17O5-H]+;277.1054:[C15H17O5]+;301.0968:[C17H18O5-H]+ UHFFFAOYSA RHWFWNVZBUNMDN 294.2444966594084 221.1134_104.8;276.0979_102.3;277.1054_999.0;301.0968_117.0 4 9 794 794_CNP0243657 0.9385361202029606 0.9420787825472332 InChI=1S/C19H24O5/c1-11(2)5-6-13-16(21)12(7-9-19(3,4)23)17(22)15-14(20)8-10-24-18(13)15/h5,8,10,21-23H,6-7,9H2,1-4H3 2396.0;1156.0;448.0;348.0;796.0 2 107.0499:[C]([C]=C([C])[C])[c][c]o;221.1134:[C]([C]=C([C])[C])c1c(c([C][C])c([c]c1o)[O])[O];276.0979:[C]([C]c1c(c([C])c2c(c([c][c]o2)=O)c1[O])[O])C([C])([C])[O];277.1054:[C]([C]c1c(c([C])c2c(c([c][c]o2)=O)c1[O])[O])C([C])([C])[O];301.0968:[C]([C]=[C])c1c(c([C][C]C([C])([C])[O])c(c2c([c][c]oc12)=O)[O])[O] 332.162373868 CNP0414089 C19H24O5 107.0499:[C7H9O-2H]+;221.1134:[C13H15O3+H]+H+;276.0979:[C15H17O5-H]+;277.1054:[C15H17O5]+;301.0968:[C17H18O5-H]+ UHFFFAOYSA WORZAOROCNGKIN 294.06157554847084 107.0499_182.7;221.1134_104.8;276.0979_102.3;277.1054_999.0;301.0968_117.0 5 9 794 794_CNP0414089 0.9117571989551659 0.933825827210246 InChI=1S/C19H24O5/c1-14(2)7-6-8-15(3)9-10-19(24-17(5)22)18(11-12-20)13-23-16(4)21/h7,9,12-13,19H,10-11H2,1-5H3 908.0;448.0;348.0;796.0 2 221.1134:C(#[C])C([C])=[C][C][C](C([C][C]=O)=[C])OC([C])=O;276.0979:C(#[C])C([C])=[C][C][C](C([C][C]=O)=[C]OC([C])=O)OC([C])=O;277.1054:C(#[C])C([C])=[C][C][C](C([C][C]=O)=[C]OC([C])=O)OC([C])=O;301.0968:[C](C#CC([C])=[C][C][C](C([C][C]=O)=[C]OC([C])=O)OC([C])=O)=[C] 332.16237386800003 CNP0311866 C19H24O5 221.1134:[C13H14O3+2H]+H+;276.0979:[C15H17O5-H]+;277.1054:[C15H17O5]+;301.0968:[C17H18O5-H]+ UHFFFAOYSA BCMBHUXTOJVBDQ 291.4854883949488 221.1134_104.8;276.0979_102.3;277.1054_999.0;301.0968_117.0 4 9 794 794_CNP0311866 0.9212279396149278 0.933825827210246 InChI=1S/C19H24O5/c1-14(2)7-6-8-15(3)9-10-19(24-17(5)22)18(11-12-20)13-23-16(4)21/h7,9,11-12,19H,10,13H2,1-5H3 908.0;448.0;348.0;796.0 2 221.1134:C(#[C])C([C])=[C][C][C](C(=[C][C]=O)[C])OC([C])=O;276.0979:C(#[C])C([C])=[C][C][C](C(=[C][C]=O)[C]OC([C])=O)OC([C])=O;277.1054:C(#[C])C([C])=[C][C][C](C(=[C][C]=O)[C]OC([C])=O)OC([C])=O;301.0968:[C](C#CC([C])=[C][C][C](C(=[C][C]=O)[C]OC([C])=O)OC([C])=O)=[C] 332.16237386800003 CNP0320121 C19H24O5 221.1134:[C13H14O3+2H]+H+;276.0979:[C15H17O5-H]+;277.1054:[C15H17O5]+;301.0968:[C17H18O5-H]+ UHFFFAOYSA ZNJRJRLDPRAASN 291.4854883949488 221.1134_104.8;276.0979_102.3;277.1054_999.0;301.0968_117.0 4 9 794 794_CNP0320121 0.9411108133023875 0.8979998715870254 InChI=1S/C19H24O5/c1-4-6-7-8-12-9-15(22)24-19-16(12)13(20)10-14(21)17(19)18(23)11(3)5-2/h9-11,20-21H,4-8H2,1-3H3 1256.0;1156.0;348.0;448.0;796.0 2 107.0499:[C]([C])[C][C][c][c]c=O;221.1134:[C]([C])[C][C][C]c([c])c1c([c]c([c]c1o)[O])[O];276.0979:[C]([C])[C]([C])C(c1c([c]c(c2c([C])[c]c(=O)oc21)[O])[O])=O;277.1054:[C]([C])[C]([C])C(c1c([c]c(c2c([C])[c]c(=O)oc21)[O])[O])=O;301.0968:[C]([C])[C][C]c1[c]c(=O)oc2c1c([c]c(c2C([C]([C])[C])=O)[O])[O] 332.162373868 CNP0229184 C19H24O5 107.0499:[C7H9O-2H]+;221.1134:[C13H15O3+H]+H+;276.0979:[C15H15O5]+H+;277.1054:[C15H15O5+H]+H+;301.0968:[C17H18O5-H]+ UHFFFAOYSA DCXAKCWKFHIXOT 280.3027326092716 107.0499_182.7;221.1134_104.8;276.0979_102.3;277.1054_999.0;301.0968_117.0 5 9 794 794_CNP0229184 0.8897918110926272 0.8979998715870254 InChI=1S/C19H24O5/c1-4-5-6-7-12-9-16(23)24-19-17(12)14(21)10-15(22)18(19)13(20)8-11(2)3/h9-11,21-22H,4-8H2,1-3H3 1256.0;1156.0;348.0;448.0;796.0 2 107.0499:[C]([C])[C][C][c][c]c=O;221.1134:[C]([C])[C][C][C]c([c])c1c([c]c([c]c1o)[O])[O];276.0979:[C]([C])([C])[C]C(c1c([c]c(c2c([C])[c]c(=O)oc21)[O])[O])=O;277.1054:[C]([C])([C])[C]C(c1c([c]c(c2c([C])[c]c(=O)oc21)[O])[O])=O;301.0968:[C]([C])[C][C]c1[c]c(=O)oc2c1c([c]c(c2C([C][C][C])=O)[O])[O] 332.162373868 CNP0297441 C19H24O5 107.0499:[C7H9O-2H]+;221.1134:[C13H15O3+H]+H+;276.0979:[C15H15O5]+H+;277.1054:[C15H15O5+H]+H+;301.0968:[C17H18O5-H]+ UHFFFAOYSA OESKKCPWXBEVOI 280.3027326092716 107.0499_182.7;221.1134_104.8;276.0979_102.3;277.1054_999.0;301.0968_117.0 5 9 794 794_CNP0297441 0.8897918110926272 0.8935783771048156 InChI=1S/C19H24O5/c1-4-5-6-7-10-15-17(23-16(20)13-14(2)3)18(21)19(24-15)11-8-9-12-22-19/h10,14,17-18,21H,8-9,11-13H2,1-3H3 1168.0;348.0;448.0;796.0 2 255.1547:[C]([C][C][C]1[C]([C](C(=[C])O1)OC([C][C]([C])[C])=O)[O])[C];276.0979:C([C])#CC#C[C]=C1[C]([C](C2([C][C][C][C]O2)O1)[O])O[C]=O;277.1054:C([C])#CC#C[C]=C1[C]([C](C2([C][C][C][C]O2)O1)[O])O[C]=O;301.0968:C(#[C])C#C[C]=C1[C]([C](C2([C][C][C][C]O2)O1)[O])OC([C][C][C])=O 332.16237386800003 CNP0174303 C19H24O5 255.1547:[C14H21O4+H]+H+;276.0979:[C15H15O5]+H+;277.1054:[C15H15O5+H]+H+;301.0968:[C17H18O5-H]+ UHFFFAOYSA LEOZNWWIPMVKHH 278.92260213843986 255.1547_102.3;276.0979_102.3;277.1054_999.0;301.0968_117.0 4 9 794 794_CNP0174303 1.0 0.892302764338184 InChI=1S/C19H24O5/c1-4-6-11-23-14-7-8-15-13(3)16(9-10-18(20)22-5-2)19(21)24-17(15)12-14/h7-8,12H,4-6,9-11H2,1-3H3 1156.0;1060.0;360.0;460.0;796.0 2 107.0499:[c]1[c]c([c][c][c]1)O[C];221.1134:[C]([C])[C][C]Oc1[c][c]c([c][C])c([c]1)oc=O;276.0979:[C]([C])OC([C][C]c1c([C])c2[c][c]c([c]c2oc1=O)[O])=O;277.1054:[C]([C])OC([C][C]c1c([C])c2[c][c]c([c]c2oc1=O)[O])=O;301.0968:[C]([C])[C]Oc1[c][c]c2c([C])c([C][C]C(=O)O[C])c(=O)oc2[c]1 332.162373868 CNP0208484 C19H24O5 107.0499:[C7H5O+H]+H+;221.1134:[C13H15O3+H]+H+;276.0979:[C15H15O5]+H+;277.1054:[C15H15O5+H]+H+;301.0968:[C17H18O5-H]+ UHFFFAOYSA ROFQNMWXRUDQNS 278.5244308741097 107.0499_182.7;221.1134_104.8;276.0979_102.3;277.1054_999.0;301.0968_117.0 5 9 794 794_CNP0208484 0.8933460151687486 0.8916718842982979 InChI=1S/C19H24O5/c1-5-22-18(20)11-23-14-7-9-15-13(4)16(8-6-12(2)3)19(21)24-17(15)10-14/h7,9-10,12H,5-6,8,11H2,1-4H3 1156.0;1520.0;348.0;448.0;796.0 2 107.0499:[c]1[c]c([c][c][c]1)O[C];221.1134:[C]([C][C]([C])[C])[c]c(=O)oc1[c]c([c][c][c]1)[O];276.0979:[C]([C])OC([C]Oc1[c][c]c2c([C])c([C])c(=O)oc2[c]1)=O;277.1054:[C]([C])OC([C]Oc1[c][c]c2c([C])c([C])c(=O)oc2[c]1)=O;301.0968:[C]([C][C][C])c1c([C])c2[c][c]c([c]c2oc1=O)O[C]C(=O)O[C] 332.16237386800003 CNP0335078 C19H24O5 107.0499:[C7H5O+H]+H+;221.1134:[C13H14O3+2H]+H+;276.0979:[C15H15O5]+H+;277.1054:[C15H15O5+H]+H+;301.0968:[C17H18O5-H]+ UHFFFAOYSA YFYRISCJLLUEGO 278.3275072389023 107.0499_182.7;221.1134_104.8;276.0979_102.3;277.1054_999.0;301.0968_117.0 5 9 794 794_CNP0335078 0.892056975514899 0.888560295587563 InChI=1S/C19H24O5/c1-4-11(2)5-12(3)16(22)9-19(24)8-13-6-14(20)7-15(21)18(13)17(23)10-19/h5-7,11,20-21,24H,4,8-10H2,1-3H3 1256.0;1672.0;348.0;448.0;796.0 2 107.0499:c1([c][c][c]c([c]1)[O])[C];221.1134:[C]([C])[C]=C([C])C([C]C1([C][c][c]C([C]1)=O)[O])=O;276.0979:C([C])(=[C])C([C]C1([C]c2[c]c([c]c(c2C([C]1)=O)[O])[O])[O])=O;277.1054:C([C])(=[C])C([C]C1([C]c2[c]c([c]c(c2C([C]1)=O)[O])[O])[O])=O;301.0968:[C]([C])[C]=C([C])C([C]C1([C]c2[c]c([c]c(c2C([C]1)=O)[O])[O])[O])=O 332.16237386800003 CNP0103817 C19H24O5 107.0499:[C7H4O+2H]+H+;221.1134:[C13H15O3+H]+H+;276.0979:[C15H15O5]+H+;277.1054:[C15H15O5+H]+H+;301.0968:[C17H18O5-H]+ UHFFFAOYSA GRIHOAYZZZXMBV 277.35625229113293 107.0499_182.7;221.1134_104.8;276.0979_102.3;277.1054_999.0;301.0968_117.0 5 9 794 794_CNP0103817 0.903752909360864 0.8884562819166848 InChI=1S/C19H24O5/c1-3-4-5-6-7-8-15-12-16(21)19-13(10-18(22)23-2)9-14(20)11-17(19)24-15/h9,11-12,20H,3-8,10H2,1-2H3 1156.0;1672.0;348.0;448.0;808.0 2 107.0499:c1([c]c([c][c][c]1)[O])[C];221.1134:[C]([C])[C][C][C][C]c1[c]c([c]c([c][c][O])o1)=O;276.0979:[C]([C])[C]c1[c]c(c2c([c]c([c]c2o1)[O])[C]C(=O)O[C])=O;277.1054:[C]([C])[C]c1[c]c(c2c([c]c([c]c2o1)[O])[C]C(=O)O[C])=O;301.0968:[C]([C])[C][C][C][C]c1[c]c(c2c([c]c([c]c2o1)[O])[C]C(=O)[O])=O 332.16237386800003 CNP0232808 C19H24O5 107.0499:[C7H5O+H]+H+;221.1134:[C13H15O3+H]+H+;276.0979:[C15H15O5]+H+;277.1054:[C15H15O5+H]+H+;301.0968:[C17H18O5-H]+ UHFFFAOYSA PKXMVCSDLAZFFO 277.32378534197363 107.0499_182.7;221.1134_104.8;276.0979_102.3;277.1054_999.0;301.0968_117.0 5 9 794 794_CNP0232808 0.8923123205962629 0.8876279504197175 InChI=1S/C19H24O5/c1-3-4-5-6-7-8-9-10-15-18(23-2)16-13(20)11-12-14(21)17(16)19(22)24-15/h7-12,15,18,20-21H,3-6H2,1-2H3 1256.0;1672.0;348.0;448.0;808.0 2 107.0499:[C]([C])[C]=[C][C]=[C][C][O];221.1134:[C]([C])[C][C]=[C][C]=[C][C]1[C]([c][c]C(=O)O1)O[C];276.0979:[C]([C])=[C][C]=[C][C]1[C](c2c([c][c]c(c2C(=O)O1)[O])[O])O[C];277.1054:[C]([C])=[C][C]=[C][C]1[C](c2c([c][c]c(c2C(=O)O1)[O])[O])O[C];301.0968:[C]([C])[C][C][C]=[C][C]=[C][C]1[C](c2c([c][c]c(c2C(=O)O1)[O])[O])[O] 332.162373868 CNP0240420 C19H24O5 107.0499:[C7H9O-2H]+;221.1134:[C13H15O3+H]+H+;276.0979:[C15H15O5]+H+;277.1054:[C15H15O5+H]+H+;301.0968:[C17H18O5-H]+ UHFFFAOYSA MERZFCDASXJJEF 277.06522897748783 107.0499_182.7;221.1134_104.8;276.0979_102.3;277.1054_999.0;301.0968_117.0 5 9 794 794_CNP0240420 0.8937479055498055 0.8864933541138549 InChI=1S/C18H24N2O2S/c1-11(2)9-10-19-15(21)14-18(3,4)23-17-13-8-6-5-7-12(13)16(22)20(14)17/h5-8,11,14,17H,9-10H2,1-4H3,(H,19,21) 1473.0;2077.0;348.0;448.0;796.0 2 84.9596:[N]([C]=O)[C][S];255.1547:[C]([C][C]([C])[C])N=C([C]1C([C])([C])S[C]([c][c])[N]1)[O];276.0979:[c]1[c][c]c2c([c]1)[C]3N([C](C(=N[C])[O])C([C])([C])S3)C2=O;277.1054:[c]1[c][c]c2c([c]1)[C]3N([C](C(=N[C])[O])C([C])([C])S3)C2=O;301.0968:[c]1[c][c]c2c([c]1)[C]3N([C](C(=N[C][C][C])[O])C([C])([C])S3)C2=O 332.155849008 CNP0384745 C18H24N2O2S 84.9596:[C2HNOS-2H]+;255.1547:[C13H20N2OS+2H]+H+;276.0979:[C14H15N2O2S]+H+;277.1054:[C14H15N2O2S+H]+H+;301.0968:[C16H18N2O2S-H]+ UHFFFAOYSA SMIURWTZFFLYHD 276.7110747565305 84.9596_141.3;255.1547_102.3;276.0979_102.3;277.1054_999.0;301.0968_117.0 5 9 794 794_CNP0384745 0.8852417839843769 0.8859394770384992 InChI=1S/C19H24O5/c1-11(2)23-18(21)17-12(3)24-15-8-7-13(9-14(15)17)22-10-16(20)19(4,5)6/h7-9,11H,10H2,1-6H3 1672.0;1672.0;348.0;448.0;796.0 2 107.0499:c1([C])[c]c([c])c([c])o1;221.1134:c1([C])[c]c([c][c]O[C]C(C([C])([C])[C])=O)[c]o1;276.0979:[c]1[c]c([c]c2c1oc([C])c2C(=O)O[C]([C])[C])O[C][C]=O;277.1054:[c]1[c]c([c]c2c1oc([C])c2C(=O)O[C]([C])[C])O[C][C]=O;301.0968:[c]1[c]c([c]c2c1oc([C])c2C(=O)O[C])O[C]C(C([C])([C])[C])=O 332.16237386800003 CNP0027022 C19H24O5 107.0499:[C7H5O+H]+H+;221.1134:[C13H15O3+H]+H+;276.0979:[C15H15O5]+H+;277.1054:[C15H15O5+H]+H+;301.0968:[C17H18O5-H]+ UHFFFAOYSA OSGLAOKZVGVMSI 276.5381869169393 107.0499_182.7;221.1134_104.8;276.0979_102.3;277.1054_999.0;301.0968_117.0 5 9 794 794_CNP0027022 0.8883356356994094 0.871086397041622 InChI=1S/C19H24O5/c1-8(2)7-23-12-6-9(3)13-15(10(4)16(20)17(13)21)18-14(12)11(5)19(22)24-18/h8,12,14-15,18,20H,5-7H2,1-4H3 1044.0;360.0;460.0;796.0 2 221.1134:[C]([C])[C]O[C][C]C([C])=C1[C]C([C])=C(C1=O)[O];276.0979:C=1([C])[C][C]([C]2C(=[C])C(=O)O[C]2[C]3C([C])=C(C(C13)=O)[O])[O];277.1054:C=1([C])[C][C]([C]2C(=[C])C(=O)O[C]2[C]3C([C])=C(C(C13)=O)[O])[O];301.0968:[C][C]O[C]1[C]C([C])=C2[C](C([C])=C(C2=O)[O])[C]3[C]1C(=[C])C(=O)O3 332.16237386800003 CNP0206295 C19H24O5 221.1134:[C13H17O3]+;276.0979:[C15H15O5]+H+;277.1054:[C15H15O5+H]+H+;301.0968:[C17H18O5-H]+ UHFFFAOYSA HQZANFZSMKYQLR 271.90192911499673 221.1134_104.8;276.0979_102.3;277.1054_999.0;301.0968_117.0 4 9 794 794_CNP0206295 0.9406288552469161 0.8371034219276202 InChI=1S/C19H24O5/c1-8(2)18(21)23-14-6-9(3)12-7-13(20)10(4)15(12)17-16(14)11(5)19(22)24-17/h10,12-17,20H,1,3,5-7H2,2,4H3 1244.0;696.0;1604.0;696.0;696.0;796.0 2 107.0499:[C](=[C])[C]1[C][C]([C][C]1)[O];221.1134:[C](=[C])[C]1[C][C]([C]([C])[C]1[C]2[C]C(=[C])C(=O)O2)[O];255.1547:C(=[C])([C])C(=O)O[C]([C])[C][C]([C]1[C]([C])[C]([C][C]1)[O])[O];276.0979:C1(=[C])[C][C]([C]2C(=[C])C(=O)O[C]2[C]3[C][C]([C][C]13)[O])O[C]=O;277.1054:C1(=[C])[C][C]([C]2C(=[C])C(=O)O[C]2[C]3[C][C]([C][C]13)[O])O[C]=O;301.0968:[C](=[C])C(=O)O[C]1[C]C(=[C])[C]2[C][C]([C][C]2[C]3[C]1C(=[C])C(=O)O3)[O] 332.16237386800003 CNP0311774 C19H24O5 107.0499:[C7H9O-2H]+;221.1134:[C13H16O3]+H+;255.1547:[C14H20O4+2H]+H+;276.0979:[C15H16O5]+;277.1054:[C15H16O5]+H+;301.0968:[C17H18O5-H]+ UHFFFAOYSA FQKDBWKMFCRELP 261.29444342592507 107.0499_182.7;221.1134_104.8;255.1547_102.3;276.0979_102.3;277.1054_999.0;301.0968_117.0 6 9 794 794_CNP0311774 0.9720827318828608 0.8359456682455026 InChI=1S/C19H24O5/c1-5-11(2)8-12(3)6-7-15(20)17-13-9-16(21)19(4,23)18(22)14(13)10-24-17/h6-8,10-11,16,21,23H,5,9H2,1-4H3 1703.0;348.0;448.0;796.0 2 107.0499:[C](=[C]C([C])=[C])C([c])=O;276.0979:[C](=[C]C([C])=[C])C(c1c2[C][C](C([C])(C(c2[c]o1)=O)[O])[O])=O;277.1054:[C](=[C]C([C])=[C])C(c1c2[C][C](C([C])(C(c2[c]o1)=O)[O])[O])=O;301.0968:[C](=[C]C([C])=[C][C][C])C(c1c2[C][C](C([C])(C(c2[c]o1)=O)[O])[O])=O 332.162373868 CNP0405182 C19H24O5 107.0499:[C7H6O]+H+;276.0979:[C15H15O5]+H+;277.1054:[C15H15O5+H]+H+;301.0968:[C17H18O5-H]+ UHFFFAOYSA ZNGSMORVYUMUDS 260.933060834397 107.0499_182.7;276.0979_102.3;277.1054_999.0;301.0968_117.0 4 9 794 794_CNP0405182 0.8653211790328768 0.8078804691181186 InChI=1S/C19H24O5/c1-6-19(5,22)10-16(21)24-18-14-9-13(12(4)20)7-8-15(14)23-17(18)11(2)3/h7-9,17-18,22H,2,6,10H2,1,3-5H3 1572.0;1156.0;2384.0;696.0;696.0;796.0 2 107.0499:[c][c]c([c][c])C([C])=O;221.1134:[C]([C])C([C])([C]C(=O)O[C]c1[c][c][c][c][c]1)[O];255.1547:[C]([C])C([C])([C]C(=O)O[C][C](C(=[C])[C])O[c][c][c])[O];276.0979:[c]1[c]c([c]c2c1O[C][C]2OC([C]C([C])([C])[O])=O)C([C])=O;277.1054:[c]1[c]c([c]c2c1O[C][C]2OC([C]C([C])([C])[O])=O)C([C])=O;301.0968:[c]1[c]c([c]c2c1O[C]([C]=[C])[C]2OC([C]C([C])([C])[O])=O)C([C])=O 332.162373868 CNP0300340 C19H24O5 107.0499:[C7H6O]+H+;221.1134:[C13H15O3+H]+H+;255.1547:[C14H20O4+2H]+H+;276.0979:[C15H16O5]+;277.1054:[C15H16O5]+H+;301.0968:[C17H18O5-H]+ UHFFFAOYSA HUHWAEWCMOXKEF 252.1727566789785 107.0499_182.7;221.1134_104.8;255.1547_102.3;276.0979_102.3;277.1054_999.0;301.0968_117.0 6 9 794 794_CNP0300340 0.8738461655926218 0.8067664192750696 InChI=1S/C19H24O5/c1-13-8-6-4-3-5-7-9-15(20)10-14-11-16(21)12-17(23-2)18(14)19(22)24-13/h7,9,11-13,21H,3-6,8,10H2,1-2H3 1256.0;1256.0;2384.0;696.0;696.0;808.0 2 107.0499:[c]1[c][c][c]c([c]1)O[C];221.1134:[C]([C])[C][C]([C])OC(c1[c][c][c][c]c1O[C])=O;255.1547:[C]([C][C])[C][C][C]([C])OC([c]c([c]c([c])[O])O[C])=O;276.0979:[C]([C])=[C]C([C]c1[c]c([c]c(c1C(=O)O[C][C])O[C])[O])=O;277.1054:[C]([C])=[C]C([C]c1[c]c([c]c(c1C(=O)O[C][C])O[C])[O])=O;301.0968:[C]1[C][C][C]=[C]C([C]c2[c]c([c]c(c2C(=O)O[C][C][C]1)[O])[O])=O 332.162373868 CNP0223412 C19H24O5 107.0499:[C7H4O+2H]+H+;221.1134:[C13H14O3+2H]+H+;255.1547:[C14H20O4+2H]+H+;276.0979:[C15H16O5]+;277.1054:[C15H16O5]+H+;301.0968:[C17H18O5-H]+ UHFFFAOYSA KJSCBKPBVNGONE 251.82501585500967 107.0499_182.7;221.1134_104.8;255.1547_102.3;276.0979_102.3;277.1054_999.0;301.0968_117.0 6 9 794 794_CNP0223412 0.8685902839151314 0.8024236879927819 InChI=1S/C19H24O5/c1-13-7-6-10-15(20)9-5-3-4-8-14-11-16(21)12-17(23-2)18(14)19(22)24-13/h4,8,11-13,21H,3,5-7,9-10H2,1-2H3 1256.0;1256.0;2384.0;708.0;708.0;808.0 2 107.0499:[c]1[c][c][c]c([c]1)O[C];221.1134:[C]([C][C])[C]([C])OC(c1[c][c][c][c]c1O[C])=O;255.1547:[C]([C])[C]C([C][C][C][C]([C])OC([c]c([c])O[C])=O)=O;276.0979:[C]([C][C][C]C([C])=O)=[C]c1[c]c([c]c(c1C(=O)[O])O[C])[O];277.1054:[C]([C][C][C]C([C])=O)=[C]c1[c]c([c]c(c1C(=O)[O])O[C])[O];301.0968:[C]=1[C][C][C]C([C][C][C][C]OC(c2c([C]1)[c]c([c]c2[O])[O])=O)=O 332.162373868 CNP0251082 C19H24O5 107.0499:[C7H4O+2H]+H+;221.1134:[C13H14O3+2H]+H+;255.1547:[C14H20O4+2H]+H+;276.0979:[C15H16O5]+;277.1054:[C15H16O5]+H+;301.0968:[C17H18O5-H]+ UHFFFAOYSA ICQQTCYRFZNFGZ 250.4694706217328 107.0499_182.7;221.1134_104.8;255.1547_102.3;276.0979_102.3;277.1054_999.0;301.0968_117.0 6 9 794 794_CNP0251082 0.891422790032479 0.7928912738314067 InChI=1S/C19H24O5/c1-11(2)18(21)23-16-9-14(10-20)7-5-6-12(3)8-15-17(16)13(4)19(22)24-15/h7-8,10-11,15-17H,4-6,9H2,1-3H3 1044.0;1044.0;1592.0;796.0;796.0;796.0 2 107.0499:[C]([C][C]=[C][C]=O)[C]=[C];221.1134:[C]([C][C]=C([C][C]OC([C][C])=O)[C]=O)C([C])=[C];255.1547:[C]([C])C([C])=[C][C]([C][C]([C])OC([C]([C])[C])=O)O[C]=O;276.0979:[C]1[C][C]=C([C][C]([C]2C(=[C])C(=O)O[C]2[C]=[C]1)O[C]=O)[C]=O;277.1054:[C]([C])=C([C][C]([C]1C(=[C])C(=O)O[C]1)OC([C]([C])[C])=O)[C]=O;301.0968:[C]1[C][C]=C([C][C]([C]2C(=[C])C(=O)O[C]2[C]=C1[C])OC([C])=O)[C]=O 332.16237386800003 CNP0423415 C19H24O5 107.0499:[C7H7O]+;221.1134:[C13H17O3]+;255.1547:[C14H20O4+2H]+H+;276.0979:[C15H14O5+H]+H+;277.1054:[C15H18O5-H]+;301.0968:[C17H18O5-H]+ UHFFFAOYSA YWCXXASGSVDIPE 247.494011690904 107.0499_182.7;221.1134_104.8;255.1547_102.3;276.0979_102.3;277.1054_999.0;301.0968_117.0 6 9 794 794_CNP0423415 0.9172656487585883 0.7917397522575094 InChI=1S/C19H24O5/c1-9-5-6-12-15-11(7-14(21)19(12,24)8-9)18(23)16-10(17(15)22)3-2-4-13(16)20/h2-4,9,11-12,14-15,18,20-21,23-24H,5-8H2,1H3 1256.0;1056.0;2020.0;696.0;696.0;1244.0 2 107.0499:[c]1[c][c][c]c([c]1)[C][O];221.1134:[C]1[C][C]([C])[C]C2([C]1[C]([C]([C][C]2)[C][O])[C]=O)[O];255.1547:[C]1[C][C]([C])[C]C([C]1)([C]([C][C][C]([c]c([c])[O])[O])[O])[O];276.0979:[c]1[c][c]c(c2c1C([C]3[C]([C][C]([C]([C]3[C])[O])[O])[C]2[O])=O)[O];277.1054:[c]1[c][c]c(c2c1C([C]3[C]([C][C]([C]([C]3[C])[O])[O])[C]2[O])=O)[O];301.0968:[c]1[c][c]c(c2c1C([C]3[C]([C][C]([C]([C]3[C][C][C])[O])[O])[C]2[O])=O)[O] 332.16237386800003 CNP0297610 C19H24O5 107.0499:[C7H4O+2H]+H+;221.1134:[C13H17O3]+;255.1547:[C14H21O4+H]+H+;276.0979:[C15H16O5]+;277.1054:[C15H16O5]+H+;301.0968:[C17H19O5-2H]+ UHFFFAOYSA XYBJVFHKXYSHOJ 247.13457439694145 107.0499_182.7;221.1134_104.8;255.1547_102.3;276.0979_102.3;277.1054_999.0;301.0968_117.0 6 9 794 794_CNP0297610 0.8566342615927831 0.7792189930125205 InChI=1S/C19H24O5/c1-9(2)17(21)24-16-15-11(4)18(22)23-13(15)8-10(3)12-6-7-14(20)19(12,16)5/h6-7,9-10,12-13,15-16H,4,8H2,1-3,5H3 1044.0;796.0;1604.0;796.0;896.0;796.0 2 107.0499:[C]1=[C][C]([C])[C]([C])C1=O;221.1134:[C]1=[C][C]([C][C])C([C])(C1=O)[C]OC([C]([C])[C])=O;255.1547:[C]([C])([C])C(=O)O[C]1[C][C]([C][C]([C])[C]C1([C])[C]=O)[O];276.0979:[C]1=[C][C]2[C][C][C]3[C](C(=[C])C(=O)O3)[C](C2([C])C1=O)O[C]=O;277.1054:[C]1=[C][C]2[C][C][C]3[C](C(=[C])C(=O)O3)[C](C2([C])C1=O)O[C]=O;301.0968:[C]1=[C][C]2[C]([C])[C][C]3[C](C(=[C])C(=O)O3)[C](C2([C])C1=O)OC([C])=O 332.16237386800003 CNP0290160 C19H24O5 107.0499:[C7H7O]+;221.1134:[C13H18O3-H]+;255.1547:[C14H20O4+2H]+H+;276.0979:[C15H14O5+H]+H+;277.1054:[C15H14O5+2H]+H+;301.0968:[C17H18O5-H]+ UHFFFAOYSA SKAOENNHESXSCC 243.2263299285868 107.0499_182.7;221.1134_104.8;255.1547_102.3;276.0979_102.3;277.1054_999.0;301.0968_117.0 6 9 794 794_CNP0290160 0.9211269559789822 0.7752391989664754 InChI=1S/C19H24O5/c1-4-11-5-8-19(24)12(9-11)13(20)10-14-17(2,16(22)23)7-6-15(21)18(14,19)3/h4,9-11,15,21,24H,1,5-8H2,2-3H3,(H,22,23) 1392.0;1144.0;1392.0;1144.0;796.0;796.0 2 107.0499:[C](=[C])[C]([C])[C]=[C][C]=O;221.1134:[C]1[C][C][C]=C2C([C]=[C]C([C])([C]([C])[O])C12[O])=O;255.1547:[C](=[C])[C][C][C][C]([C]([C])[C]([C][C][C]([C])C(=O)[O])[O])[O];276.0979:[C]1[C][C](C2([C])C(=[C]C(C(=[C][C])[C]2[O])=O)C1([C])C(=O)[O])[O];277.1054:[C]1[C][C](C2([C])C(=[C]C(C(=[C])C2([C])[O])=O)C1([C])C(=O)[O])[O];301.0968:[C](=[C])[C]1[C][C]C2(C(=[C]1)C([C]=C3[C]([C][C][C]([C]32)[O])C(=O)[O])=O)[O] 332.162373868 CNP0427920 C19H24O5 107.0499:[C7H7O]+;221.1134:[C13H15O3+H]+H+;255.1547:[C14H22O4]+H+;276.0979:[C15H17O5-H]+;277.1054:[C15H18O5-H]+;301.0968:[C17H18O5-H]+ UHFFFAOYSA CHLJNZOUECQLLK 241.98407234968863 107.0499_182.7;221.1134_104.8;255.1547_102.3;276.0979_102.3;277.1054_999.0;301.0968_117.0 6 9 794 794_CNP0427920 0.8572284221188656 0.7736969121808019 InChI=1S/C19H24O5/c1-9(2)17(21)24-16-15-11(4)18(22)23-13(15)8-10(3)12-6-7-14(20)19(12,16)5/h6-7,10-13,15-16H,1,8H2,2-5H3 1044.0;696.0;696.0;696.0;796.0 2 107.0499:[C]1=[C][C]([C])[C]([C])C1=O;221.1134:[C]1=[C][C]([C][C])C([C])(C1=O)[C]OC(C(=[C])[C])=O;276.0979:[C]1=[C][C]2[C][C][C]3[C]([C]([C])C(=O)O3)[C](C2([C])C1=O)O[C]=O;277.1054:[C]1=[C][C]2[C][C][C]3[C]([C]([C])C(=O)O3)[C](C2([C])C1=O)O[C]=O;301.0968:[C]1=[C][C]2[C][C][C]3[C]([C]([C])C(=O)O3)[C](C2([C])C1=O)OC([C]=[C])=O 332.16237386800003 CNP0267358 C19H24O5 107.0499:[C7H7O]+;221.1134:[C13H16O3]+H+;276.0979:[C15H16O5]+;277.1054:[C15H16O5]+H+;301.0968:[C17H18O5-H]+ UHFFFAOYSA NZESEVTYUVXOTC 241.50266114444264 107.0499_182.7;221.1134_104.8;276.0979_102.3;277.1054_999.0;301.0968_117.0 5 9 794 794_CNP0267358 0.9213433444669497 0.7735751887557047 InChI=1S/C19H24O5/c1-5-6-16(21)23-14-8-15-19(10-22-15)18(14,4)17(3)9-12(20)11(2)7-13(17)24-19/h5-7,13-15H,8-10H2,1-4H3 1056.0;696.0;696.0;696.0;796.0 2 107.0499:[C]1=[C][C][C]([C])[C]C1=O;221.1134:C1([C])=[C][C]2C([C])([C]C1=O)[C]([C])C3([C]O[C]3)O2;276.0979:[C]1=[C][C]2C([C])([C]C1=O)C3([C])[C]([C][C]4C3([C]O4)O2)O[C]=O;277.1054:[C]1=[C][C]2C([C])([C]C1=O)C3([C])[C]([C][C]4C3([C]O4)O2)O[C]=O;301.0968:[C](=[C])C(=O)O[C]1[C][C]2C3([C]O2)C1([C])C4([C])[C]C([C]=[C][C]4O3)=O 332.16237386800003 CNP0119540 C19H24O5 107.0499:[C7H7O]+;221.1134:[C13H16O3]+H+;276.0979:[C15H16O5]+;277.1054:[C15H16O5]+H+;301.0968:[C17H18O5-H]+ UHFFFAOYSA GUTBYIDIQSFHLV 241.46466625184087 107.0499_182.7;221.1134_104.8;276.0979_102.3;277.1054_999.0;301.0968_117.0 5 9 794 794_CNP0119540 0.9368011442382941 0.7735751887557047 InChI=1S/C19H24O5/c1-5-6-14(20)23-12-8-13-19(9-21-19)18(12,4)17(3)11(22-13)7-10(2)15-16(17)24-15/h5-7,11-13,15-16H,8-9H2,1-4H3 1056.0;696.0;696.0;696.0;796.0 2 107.0499:[C]1=[C][C][C]([C])[C]2[C]1O2;221.1134:C1([C])=[C][C]2C([C])([C]3[C]1O3)[C]([C])C4([C]O4)[C]O2;276.0979:[C]1=[C][C]2C([C])([C]3[C]1O3)C4([C])[C]([C][C](C54[C]O5)O2)O[C]=O;277.1054:[C]1=[C][C]2C([C])([C]3[C]1O3)C4([C])[C]([C][C](C54[C]O5)O2)O[C]=O;301.0968:[C](=[C])C(=O)O[C]1[C][C]2C3([C]O3)C1([C])C4([C])[C]([C]=[C][C]5[C]4O5)O2 332.162373868 CNP0134469 C19H24O5 107.0499:[C7H7O]+;221.1134:[C13H16O3]+H+;276.0979:[C15H16O5]+;277.1054:[C15H16O5]+H+;301.0968:[C17H18O5-H]+ UHFFFAOYSA LAQCZBYXNRANFU 241.46466625184087 107.0499_182.7;221.1134_104.8;276.0979_102.3;277.1054_999.0;301.0968_117.0 5 9 794 794_CNP0134469 0.9491609405942683 0.7735751887557047 InChI=1S/C19H24O5/c1-5-6-16(21)24-14-8-15-19(10-22-19)18(14,4)17(3)9-12(20)11(2)7-13(17)23-15/h5-7,13-15H,8-10H2,1-4H3 1056.0;696.0;696.0;696.0;796.0 2 107.0499:[C]1=[C][C][C]([C])[C]C1=O;221.1134:C1([C])=[C][C]2C([C])([C]C1=O)[C]([C])C3([C]O3)[C]O2;276.0979:[C]1=[C][C]2C([C])([C]C1=O)C3([C])[C]([C][C](C43[C]O4)O2)O[C]=O;277.1054:[C]1=[C][C]2C([C])([C]C1=O)C3([C])[C]([C][C](C43[C]O4)O2)O[C]=O;301.0968:[C](=[C])C(=O)O[C]1[C][C]2C3([C]O3)C1([C])C4([C])[C]C([C]=[C][C]4O2)=O 332.16237386800003 CNP0195793 C19H24O5 107.0499:[C7H7O]+;221.1134:[C13H16O3]+H+;276.0979:[C15H16O5]+;277.1054:[C15H16O5]+H+;301.0968:[C17H18O5-H]+ UHFFFAOYSA LJWZOKOFCBPNAG 241.46466625184087 107.0499_182.7;221.1134_104.8;276.0979_102.3;277.1054_999.0;301.0968_117.0 5 9 794 794_CNP0195793 0.9403716350472983 0.7726342741363549 InChI=1S/C19H24O5/c1-9(2)17(21)23-12-6-14-19(24-14)7-13-15(10(3)8-22-13)16(20)18(19,5)11(12)4/h8,11-12,14,16,20H,1,6-7H2,2-5H3 1156.0;696.0;696.0;696.0;796.0 2 107.0499:c1([C])[c]oc([C])c1[C];221.1134:c1([C])[c]oc2[C]C3([C]O3)C([C])([C][C])[C](c12)[O];276.0979:[c]1[c]oc2[C]C34[C]([C][C]([C]([C])C3([C])[C](c12)[O])O[C]=O)O4;277.1054:[c]1[c]oc2[C]C34[C]([C][C]([C]([C])C3([C])[C](c12)[O])O[C]=O)O4;301.0968:[C](=[C])C(=O)O[C]1[C][C]2C3([C]c4c([c][c]o4)[C](C3([C])[C]1[C])[O])O2 332.16237386800003 CNP0192739 C19H24O5 107.0499:[C7H5O+H]+H+;221.1134:[C13H16O3]+H+;276.0979:[C15H16O5]+;277.1054:[C15H16O5]+H+;301.0968:[C17H18O5-H]+ UHFFFAOYSA KSNCKXYSCFUFDL 241.1709680595576 107.0499_182.7;221.1134_104.8;276.0979_102.3;277.1054_999.0;301.0968_117.0 5 9 794 794_CNP0192739 0.8676784464469975 0.7726342741363549 InChI=1S/C19H24O5/c1-11(2)13-4-5-14-9-16(24-19(14)23)6-12(3)7-17(21)18(22)10-15(20)8-13/h7,9,13,16,18,22H,1,4-6,8,10H2,2-3H3 1156.0;696.0;696.0;696.0;796.0 2 107.0499:C([C])([C])=[C]C([C][C])=O;221.1134:[C]([C][C]([C][C]=O)C(=[C])[C])C1=[C][C]([C])OC1=O;276.0979:[C]1[C][C][C]C([C][C](C([C]=[C][C][C]2[C]=C1C(=O)O2)=O)[O])=O;277.1054:[C]1[C][C][C]C([C][C](C([C]=[C][C][C]2[C]=C1C(=O)O2)=O)[O])=O;301.0968:[C]1[C][C]([C]C([C][C](C([C]=[C][C][C]2[C]=C1C(=O)O2)=O)[O])=O)[C]=[C] 332.162373868 CNP0357706 C19H24O5 107.0499:[C7H8O-H]+;221.1134:[C13H16O3]+H+;276.0979:[C15H16O5]+;277.1054:[C15H16O5]+H+;301.0968:[C17H18O5-H]+ UHFFFAOYSA NKBOMIIKMNCYIQ 241.1709680595576 107.0499_182.7;221.1134_104.8;276.0979_102.3;277.1054_999.0;301.0968_117.0 5 9 794 794_CNP0357706 0.8843755245443831 0.7719001450872627 InChI=1S/C19H24O5/c1-10(2)17(20)23-14-9-19(5)15(24-19)7-6-11(3)8-13-16(14)12(4)18(21)22-13/h8,13-16H,1,4,6-7,9H2,2-3,5H3 1244.0;696.0;696.0;696.0;796.0 2 107.0499:[C]([C][C]=[C])[C]1[C]([C])O1;221.1134:[C]([C]C([C])=[C][C]1[C]C(=[C])C(=O)O1)[C]2[C]([C])O2;276.0979:[C]1[C][C]=[C][C]2[C](C(=[C])C(=O)O2)[C]([C]C3([C])[C]1O3)O[C]=O;277.1054:[C]1[C][C]=[C][C]2[C](C(=[C])C(=O)O2)[C]([C]C3([C])[C]1O3)O[C]=O;301.0968:[C]1[C][C]=[C][C]2[C](C(=[C])C(=O)O2)[C]([C]C3([C])[C]1O3)OC([C]=[C])=O 332.16237386800003 CNP0005144 C19H24O5 107.0499:[C7H9O-2H]+;221.1134:[C13H16O3]+H+;276.0979:[C15H16O5]+;277.1054:[C15H16O5]+H+;301.0968:[C17H18O5-H]+ UHFFFAOYSA ABOJQASBAANMJR 240.9418161575816 107.0499_182.7;221.1134_104.8;276.0979_102.3;277.1054_999.0;301.0968_117.0 5 9 794 794_CNP0005144 0.9234820669683318 0.7719001450872627 InChI=1S/C19H24O5/c1-11(2)12-4-5-13-7-15(23-18(13)22)9-19(3)10-16(21)17(24-19)8-14(20)6-12/h7,12,15,17H,1,4-6,8-10H2,2-3H3 1244.0;696.0;696.0;696.0;796.0 2 107.0499:[C][C][C]([C][C]=O)[C]=[C];221.1134:[C]([C][C]([C][C]=O)C(=[C])[C])C1=[C][C]([C])OC1=O;276.0979:[C]1[C][C][C]C([C][C]2C([C][C]([C][C]3[C]=C1C(=O)O3)O2)=O)=O;277.1054:[C]1[C][C][C]C([C][C]2C([C][C]([C][C]3[C]=C1C(=O)O3)O2)=O)=O;301.0968:[C]1[C][C]([C]C([C][C]2C([C][C]([C][C]3[C]=C1C(=O)O3)O2)=O)=O)[C]=[C] 332.162373868 CNP0145623 C19H24O5 107.0499:[C7H9O-2H]+;221.1134:[C13H16O3]+H+;276.0979:[C15H16O5]+;277.1054:[C15H16O5]+H+;301.0968:[C17H18O5-H]+ UHFFFAOYSA FDEJGIMXMYCYBJ 240.9418161575816 107.0499_182.7;221.1134_104.8;276.0979_102.3;277.1054_999.0;301.0968_117.0 5 9 794 794_CNP0145623 0.9087794484559345 0.7719001450872627 InChI=1S/C19H24O5/c1-9(2)17(20)23-13-8-19(5,22)12-7-6-10(3)14(12)16-15(13)11(4)18(21)24-16/h6,12-16,22H,1,4,7-8H2,2-3,5H3 1244.0;696.0;696.0;696.0;796.0 2 107.0499:[C]1[C]=[C][C][C]1[C]([C])[O];221.1134:[C]1[C]=C([C])[C]([C]1[C]([C])[O])[C]2[C]C(=[C])C(=O)O2;276.0979:[C]1[C]=[C][C]2[C]1C([C])([C][C]([C]3C(=[C])C(=O)O[C]23)O[C]=O)[O];277.1054:[C]1[C]=[C][C]2[C]1C([C])([C][C]([C]3C(=[C])C(=O)O[C]23)O[C]=O)[O];301.0968:[C]1[C]=[C][C]2[C]1C([C])([C][C]([C]3C(=[C])C(=O)O[C]23)OC([C]=[C])=O)[O] 332.16237386800003 CNP0178557 C19H24O5 107.0499:[C7H9O-2H]+;221.1134:[C13H16O3]+H+;276.0979:[C15H16O5]+;277.1054:[C15H16O5]+H+;301.0968:[C17H18O5-H]+ UHFFFAOYSA UPDPHQRQFSASPS 240.9418161575816 107.0499_182.7;221.1134_104.8;276.0979_102.3;277.1054_999.0;301.0968_117.0 5 9 794 794_CNP0178557 0.9283690585098204 0.7719001450872627 InChI=1S/C19H24O5/c1-10(2)17(20)22-13-9-11(3)7-6-8-19(5)16(24-19)15-14(13)12(4)18(21)23-15/h7,13-16H,1,4,6,8-9H2,2-3,5H3 1244.0;696.0;696.0;696.0;796.0 2 107.0499:[C]([C][C]C1([C])[C]O1)=[C];221.1134:[C]([C][C]C1([C])[C]([C]2[C]C(=[C])C(=O)O2)O1)=[C][C];276.0979:[C]=1[C][C]C2([C])[C]([C]3[C](C(=[C])C(=O)O3)[C]([C][C]1)O[C]=O)O2;277.1054:[C]=1[C][C]C2([C])[C]([C]3[C](C(=[C])C(=O)O3)[C]([C][C]1)O[C]=O)O2;301.0968:[C]=1[C][C]C2([C])[C]([C]3[C](C(=[C])C(=O)O3)[C]([C][C]1)OC([C]=[C])=O)O2 332.16237386800003 CNP0235781 C19H24O5 107.0499:[C7H9O-2H]+;221.1134:[C13H16O3]+H+;276.0979:[C15H16O5]+;277.1054:[C15H16O5]+H+;301.0968:[C17H18O5-H]+ UHFFFAOYSA NBDSDQCMJHKFSE 240.9418161575816 107.0499_182.7;221.1134_104.8;276.0979_102.3;277.1054_999.0;301.0968_117.0 5 9 794 794_CNP0235781 0.9525570748700333 0.7719001450872627 InChI=1S/C19H24O5/c1-11(2)18(21)23-15-8-12(3)6-5-7-14(10-20)9-16-17(15)13(4)19(22)24-16/h6,9,15-17,20H,1,4-5,7-8,10H2,2-3H3 1244.0;696.0;696.0;696.0;796.0 2 107.0499:[C]([C][C]C(=[C])[C][O])=[C];221.1134:[C]([C][C]C(=[C][C]1[C]C(=[C])C(=O)O1)[C][O])=[C][C];276.0979:[C]=1[C][C]C(=[C][C]2[C](C(=[C])C(=O)O2)[C]([C][C]1)O[C]=O)[C][O];277.1054:[C]=1[C][C]C(=[C][C]2[C](C(=[C])C(=O)O2)[C]([C][C]1)O[C]=O)[C][O];301.0968:[C]=1[C][C]C(=[C][C]2[C](C(=[C])C(=O)O2)[C]([C][C]1)OC([C]=[C])=O)[C][O] 332.162373868 CNP0244074 C19H24O5 107.0499:[C7H9O-2H]+;221.1134:[C13H16O3]+H+;276.0979:[C15H16O5]+;277.1054:[C15H16O5]+H+;301.0968:[C17H18O5-H]+ UHFFFAOYSA HMWGYLUJHPBFQV 240.9418161575816 107.0499_182.7;221.1134_104.8;276.0979_102.3;277.1054_999.0;301.0968_117.0 5 9 794 794_CNP0244074 0.905744292165983 0.770873597471542 InChI=1S/C19H24O5/c1-13-8-6-4-3-5-7-9-15(20)10-14-11-16(23-2)12-17(21)18(14)19(22)24-13/h4,6,11-13,21H,3,5,7-10H2,1-2H3 1256.0;696.0;696.0;696.0;808.0 2 107.0499:[c]1[c]c([c][c][c]1)O[C];221.1134:[C]([C])[C][C]C([C]c1[c]c([c]c([c]1)[O])O[C])=O;276.0979:[C](=[C])[C][C]([C])OC(c1c([C][C]=O)[c]c([c]c1[O])O[C])=O;277.1054:[C](=[C])[C][C]([C])OC(c1c([C][C]=O)[c]c([c]c1[O])O[C])=O;301.0968:[C]=1[C][C][C][C]C([C]c2[c]c([c]c(c2C(=O)O[C][C][C]1)[O])[O])=O 332.162373868 CNP0216935 C19H24O5 107.0499:[C7H4O+2H]+H+;221.1134:[C13H16O3]+H+;276.0979:[C15H16O5]+;277.1054:[C15H16O5]+H+;301.0968:[C17H18O5-H]+ UHFFFAOYSA WPFPHTQEYJIBCM 240.62138838142664 107.0499_182.7;221.1134_104.8;276.0979_102.3;277.1054_999.0;301.0968_117.0 5 9 794 794_CNP0216935 0.8423739219744422 0.7708197902379966 InChI=1S/C15H20N6O3/c1-21-9-10(18-13(22)3-6-23-2)7-12(21)15-19-14(20-24-15)11-8-16-4-5-17-11/h4-5,8,10,12H,3,6-7,9H2,1-2H3,(H,18,22) 1320.0;708.0;448.0;1113.0;1213.0;765.0 2 107.0499:[c]1[c]n[c]c(-[c][n])n1;221.1134:[C][C]C(=N[C]1[C][C](c2n[c]no2)N([C])[C]1)[O];255.1547:[C]([C]C(=N[C]1[C][C](c2n[c]no2)N([C])[C]1)[O])O[C];276.0979:[c]1[c]n[c]c(-c2nc([C][C][C]N=C([C][C][O])[O])on2)n1;277.1054:[c]1[c]n[c]c(-c2nc([C][C][C]N=C([C][C][O])[O])on2)n1;301.0968:[c]1[c]n[c]c(-c2nc([C]3[C][C]([C][N]3)N=C([C][C][O])[O])on2)n1 332.1596885 CNP0013248 C15H20N6O3 107.0499:[C5H3N3+H]+H+;221.1134:[C10H13N4O2]+;255.1547:[C11H17N4O3+H]+H+;276.0979:[C12H12N5O3+H]+H+;277.1054:[C12H12N5O3+2H]+H+;301.0968:[C13H14N6O3-H]+ UHFFFAOYSA MENXPTJXUYFDRD 240.6045929284716 107.0499_182.7;221.1134_104.8;255.1547_102.3;276.0979_102.3;277.1054_999.0;301.0968_117.0 6 9 794 794_CNP0013248 0.824921266425465 0.7707647943226585 InChI=1S/C19H24O5/c1-8(2)17(20)22-12-6-9(3)11-7-13-19(5,24-13)15(11)16-14(12)10(4)18(21)23-16/h8,11-16H,3-4,6-7H2,1-2,5H3 1044.0;1044.0;1604.0;796.0;896.0;796.0 2 107.0499:[C](=[C])[C]1[C][C]2[C]([C]1)O2;221.1134:[C]([C])C(=O)O[C][C]C(=[C])[C]1[C][C]2C([C])([C]1)O2;255.1547:[C]([C])([C])C(=O)O[C]([C])[C][C]([C]1[C][C][C]2C1([C])O2)[O];276.0979:C1(=[C])[C][C]([C]2C(=[C])C(=O)O[C]2[C]3[C]1[C][C]4[C]3O4)O[C]=O;277.1054:C1(=[C])[C][C]([C]2C(=[C])C(=O)O[C]2[C]3[C]1[C][C]4[C]3O4)O[C]=O;301.0968:C1(=[C])[C][C]([C]2C(=[C])C(=O)O[C]2[C]3[C]1[C][C]4C3([C])O4)OC([C])=O 332.162373868 CNP0323246 C19H24O5 107.0499:[C7H7O]+;221.1134:[C13H17O3]+;255.1547:[C14H20O4+2H]+H+;276.0979:[C15H14O5+H]+H+;277.1054:[C15H14O5+2H]+H+;301.0968:[C17H18O5-H]+ UHFFFAOYSA KXPNDIVVAQWMSC 240.58742643898825 107.0499_182.7;221.1134_104.8;255.1547_102.3;276.0979_102.3;277.1054_999.0;301.0968_117.0 6 9 794 794_CNP0323246 0.9393895965114359 0.7707169827222583 InChI=1S/C19H24O5/c1-8(2)18(21)23-14-6-9(3)12-7-13(20)10(4)15(12)17-16(14)11(5)19(22)24-17/h11-17,20H,1,3-4,6-7H2,2,5H3 1408.0;696.0;696.0;696.0;796.0 2 107.0499:C1(=[C])[C]([C][C]([C])[C]1)[O];221.1134:[C](=[C])[C]1[C][C](C(=[C])[C]1[C]2[C][C]([C])C(=O)O2)[O];276.0979:C1(=[C])[C][C]([C]2[C]C(=O)O[C]2[C]3C(=[C])[C]([C][C]13)[O])O[C]=O;277.1054:C1(=[C])[C][C]([C]2[C]C(=O)O[C]2[C]3C(=[C])[C]([C][C]13)[O])O[C]=O;301.0968:[C](=[C])C(=O)O[C]1[C]C(=[C])[C]2[C][C](C(=[C])[C]2[C]3[C]1[C]C(=O)O3)[O] 332.16237386800003 CNP0117562 C19H24O5 107.0499:[C7H8O-H]+;221.1134:[C13H16O3]+H+;276.0979:[C15H16O5]+;277.1054:[C15H16O5]+H+;301.0968:[C17H18O5-H]+ UHFFFAOYSA IXOAQFFFKPCXLB 240.57250246999155 107.0499_182.7;221.1134_104.8;276.0979_102.3;277.1054_999.0;301.0968_117.0 5 9 794 794_CNP0117562 0.9373063108029001 0.7700430097242622 InChI=1S/C19H24O5/c1-10(2)17(21)23-14-6-5-12(9-20)15-16-13(7-8-19(14,15)4)11(3)18(22)24-16/h13-14,16,20H,1,3,5-9H2,2,4H3 1516.0;696.0;696.0;696.0;796.0 2 107.0499:[C][C][C](C(=[C])[C]=O)[C];221.1134:[C]1[C][C]2C(=[C])C(=O)O[C]2C(=C([C])[C][O])[C]1[C];276.0979:[C]1[C]C([C][O])=C2[C]3[C]([C][C][C]2[C]1O[C]=O)C(=[C])C(=O)O3;277.1054:[C]1[C]C([C][O])=C2[C]3[C]([C][C][C]2[C]1O[C]=O)C(=[C])C(=O)O3;301.0968:[C]1[C]C([C][O])=C2[C]3[C]([C][C][C]2[C]1OC([C]=[C])=O)C(=[C])C(=O)O3 332.162373868 CNP0173134 C19H24O5 107.0499:[C7H8O-H]+;221.1134:[C13H16O3]+H+;276.0979:[C15H16O5]+;277.1054:[C15H16O5]+H+;301.0968:[C17H18O5-H]+ UHFFFAOYSA DXUUYKZZAJEBSQ 240.36212774832336 107.0499_182.7;221.1134_104.8;276.0979_102.3;277.1054_999.0;301.0968_117.0 5 9 794 794_CNP0173134 0.8985740550439416 0.7699085404852973 InChI=1S/C19H24O5/c1-8(2)18(21)23-14-7-12-9(3)6-13(20)16-11(5)19(22)24-17(16)15(12)10(14)4/h11-17,20H,1,3-4,6-7H2,2,5H3 1539.0;696.0;696.0;696.0;796.0 2 107.0499:C(=[C])([C])[C]O[C][C]=[C];221.1134:C1(=[C])[C][C]([C]2[C]([C])C(=O)O[C]2[C]([C]=[C])[C]1)[O];276.0979:C1(=[C])[C][C]([C]2[C]C(=O)O[C]2[C]3C(=[C])[C]([C][C]13)O[C]=O)[O];277.1054:C1(=[C])[C][C]([C]2[C]C(=O)O[C]2[C]3C(=[C])[C]([C][C]13)O[C]=O)[O];301.0968:[C](=[C])C(=O)O[C]1[C][C]2C(=[C])[C][C]([C]3[C]C(=O)O[C]3[C]2C1=[C])[O] 332.16237386800003 CNP0185770 C19H24O5 107.0499:[C7H8O-H]+;221.1134:[C13H16O3]+H+;276.0979:[C15H16O5]+;277.1054:[C15H16O5]+H+;301.0968:[C17H18O5-H]+ UHFFFAOYSA ZNXKZMIVEDDWGE 240.32015436243955 107.0499_182.7;221.1134_104.8;276.0979_102.3;277.1054_999.0;301.0968_117.0 5 9 794 794_CNP0185770 0.9319184827766389 0.7672993799469094 InChI=1S/C19H24O5/c1-9(2)17(21)24-16-15-11(4)18(22)23-13(15)8-10(3)12-6-7-14(20)19(12,16)5/h13-16,20H,1,4,6-8H2,2-3,5H3 1244.0;796.0;696.0;696.0;796.0 2 107.0499:[C]1[C]C(=[C])[C]([C])[C]1[O];221.1134:[C]1[C]C(=[C][C])C([C])([C]1[O])[C]OC(C(=[C])[C])=O;276.0979:[C]1[C]C2=[C][C][C]3[C](C(=[C])C(=O)O3)[C](C2([C])[C]1[O])O[C]=O;277.1054:[C]1[C]C2=[C][C][C]3[C](C(=[C])C(=O)O3)[C](C2([C])[C]1[O])O[C]=O;301.0968:[C]1[C]C2=[C][C][C]3[C](C(=[C])C(=O)O3)[C](C2([C])[C]1[O])OC([C]=[C])=O 332.16237386800003 CNP0105926 C19H24O5 107.0499:[C7H9O-2H]+;221.1134:[C13H18O3-H]+;276.0979:[C15H16O5]+;277.1054:[C15H16O5]+H+;301.0968:[C17H18O5-H]+ UHFFFAOYSA RMPQKZFNZPUCJG 239.5057279333646 107.0499_182.7;221.1134_104.8;276.0979_102.3;277.1054_999.0;301.0968_117.0 5 9 794 794_CNP0105926 0.9259111641525779 0.7672993799469094 InChI=1S/C19H24O5/c1-9(2)17(21)23-16-13-10(3)8-22-14(13)15(20)19-12(24-19)7-6-11(4)18(16,19)5/h8,11-12,15-16,20H,1,6-7H2,2-5H3 1244.0;796.0;696.0;696.0;796.0 2 107.0499:[C]1[C][C][C]([C])[C]2[C]1O2;221.1134:[C]1[C][C]([C])C([C])([C]OC(C(=[C])[C])=O)[C]2[C]1O2;276.0979:C(=[C])([C])C(=O)O[C]1c2c([C])[c]oc2[C](C3([C]O3)[C]1[C])[O];277.1054:C(=[C])([C])C(=O)O[C]1c2c([C])[c]oc2[C](C3([C]O3)[C]1[C])[O];301.0968:[C]1[C][C]([C])C2([C])[C](c3[c][c]oc3[C](C42[C]1O4)[O])OC([C]=[C])=O 332.16237386800003 CNP0138598 C19H24O5 107.0499:[C7H9O-2H]+;221.1134:[C13H18O3-H]+;276.0979:[C15H16O5]+;277.1054:[C15H16O5]+H+;301.0968:[C17H18O5-H]+ UHFFFAOYSA MZIWZAARQUGBNS 239.5057279333646 107.0499_182.7;221.1134_104.8;276.0979_102.3;277.1054_999.0;301.0968_117.0 5 9 794 794_CNP0138598 0.8549363278925062 0.7672993799469094 InChI=1S/C19H24O5/c1-11(2)18(21)23-10-14-8-15(20)7-12(3)5-6-16-13(4)19(22)24-17(16)9-14/h7,9,15-17,20H,1,4-6,8,10H2,2-3H3 1244.0;796.0;696.0;696.0;796.0 2 107.0499:[C]([C])=[C][C]([C][C]=[C])[O];221.1134:C(=[C])([C])C(=O)O[C]C([C][C]([C]=C([C])[C])[O])=[C];276.0979:[C]1[C][C]=[C][C]([C]C(=[C][C]2[C]1C(=[C])C(=O)O2)[C]O[C]=O)[O];277.1054:[C]1[C][C]=[C][C]([C]C(=[C][C]2[C]1C(=[C])C(=O)O2)[C]O[C]=O)[O];301.0968:[C]1[C][C]=[C][C]([C]C(=[C][C]2[C]1C(=[C])C(=O)O2)[C]OC([C]=[C])=O)[O] 332.16237386800003 CNP0159171 C19H24O5 107.0499:[C7H9O-2H]+;221.1134:[C13H18O3-H]+;276.0979:[C15H16O5]+;277.1054:[C15H16O5]+H+;301.0968:[C17H18O5-H]+ UHFFFAOYSA FYDJCTHWCOTERF 239.5057279333646 107.0499_182.7;221.1134_104.8;276.0979_102.3;277.1054_999.0;301.0968_117.0 5 9 794 794_CNP0159171 0.8959089768609934 0.7672993799469094 InChI=1S/C19H24O5/c1-9(2)17(21)24-16-14-11(4)18(22)23-12(14)8-19(5)13(20)7-6-10(3)15(16)19/h12-16,20H,1,3-4,6-8H2,2,5H3 1244.0;796.0;696.0;696.0;796.0 2 107.0499:[C]1[C]C(=[C])[C][C][C]1[O];221.1134:[C]1[C]C(=[C])[C]([C]OC(C(=[C])[C])=O)[C]([C])[C]1[O];276.0979:[C]1[C]C(=[C])[C]2[C]([C]3C(=[C])C(=O)O[C]3[C][C]2[C]1[O])O[C]=O;277.1054:[C]1[C]C(=[C])[C]2[C]([C]3C(=[C])C(=O)O[C]3[C][C]2[C]1[O])O[C]=O;301.0968:[C]1[C]C(=[C])[C]2[C]([C]3C(=[C])C(=O)O[C]3[C][C]2[C]1[O])OC([C]=[C])=O 332.16237386800003 CNP0159720 C19H24O5 107.0499:[C7H9O-2H]+;221.1134:[C13H18O3-H]+;276.0979:[C15H16O5]+;277.1054:[C15H16O5]+H+;301.0968:[C17H18O5-H]+ UHFFFAOYSA QLVFBEGPYMTPBV 239.5057279333646 107.0499_182.7;221.1134_104.8;276.0979_102.3;277.1054_999.0;301.0968_117.0 5 9 794 794_CNP0159720 0.9433225880564053 0.7672993799469094 InChI=1S/C19H24O5/c1-9(2)17(21)24-16-14-11(4)18(22)23-12(14)8-19(5)13(20)7-6-10(3)15(16)19/h12-14,16,20H,1,4,6-8H2,2-3,5H3 1244.0;796.0;696.0;696.0;796.0 2 107.0499:[C]1[C][C]=[C][C]([C])[C]1[O];221.1134:[C]1[C]C([C])=C([C]OC(C(=[C])[C])=O)[C]([C])[C]1[O];276.0979:[C]1[C][C]=C2[C]([C]3C(=[C])C(=O)O[C]3[C]C2([C])[C]1[O])O[C]=O;277.1054:[C]1[C][C]=C2[C]([C]3C(=[C])C(=O)O[C]3[C]C2([C])[C]1[O])O[C]=O;301.0968:[C]1[C][C]=C2[C]([C]3C(=[C])C(=O)O[C]3[C]C2([C])[C]1[O])OC([C]=[C])=O 332.16237386800003 CNP0200857 C19H24O5 107.0499:[C7H9O-2H]+;221.1134:[C13H18O3-H]+;276.0979:[C15H16O5]+;277.1054:[C15H16O5]+H+;301.0968:[C17H18O5-H]+ UHFFFAOYSA LJFQOYCUYZGFOE 239.5057279333646 107.0499_182.7;221.1134_104.8;276.0979_102.3;277.1054_999.0;301.0968_117.0 5 9 794 794_CNP0200857 0.9189813009421962 0.7643182823781572 InChI=1S/C19H24O5/c1-11(10-23-13(3)20)15-9-19(5)12(2)6-7-18(24-14(4)21)16(19)8-17(15)22/h8-10,12,18H,6-7H2,1-5H3 1144.0;896.0;696.0;696.0;796.0 2 107.0499:[C]1=[C][C]([C])[C]=[C]C1=O;221.1134:[C]1[C][C]C2([C])[C]=[C]C([C]=C2[C]1OC([C])=O)=O;276.0979:C([C])(=[C]OC([C])=O)C1=[C][C]([C])C(=[C]C1=O)[C]OC([C])=O;277.1054:C([C])(=[C]OC([C])=O)C1=[C][C]([C])C(=[C]C1=O)[C]OC([C])=O;301.0968:[C]1[C][C]C2([C])[C]=C([C]=[C]OC([C])=O)C([C]=C2[C]1OC([C])=O)=O 332.162373868 CNP0231633 C19H24O5 107.0499:[C7H5O+H]+H+;221.1134:[C13H14O3+2H]+H+;276.0979:[C15H16O5]+;277.1054:[C15H16O5]+H+;301.0968:[C17H18O5-H]+ UHFFFAOYSA VUQSDTNBGZBQBW 238.57520464362364 107.0499_182.7;221.1134_104.8;276.0979_102.3;277.1054_999.0;301.0968_117.0 5 9 794 794_CNP0231633 0.8648146274822234 0.7605202249254895 InChI=1S/C19H24O5/c1-10(8-20)17(21)23-16-15-11(2)9-22-13(15)7-19-14(24-19)6-5-12(3)18(16,19)4/h9,12,14,16,20H,1,5-8H2,2-4H3 1056.0;1044.0;696.0;696.0;796.0 2 107.0499:c1([C])[c]oc([C])c1[C];221.1134:[C]1[C][C]([C])C([C])([C]OC([C]=[C])=O)C2([C])[C]1O2;276.0979:C(=[C])([C][O])C(=O)O[C]1c2c([C])[c]oc2[C]C3([C]O3)[C]1[C];277.1054:C(=[C])([C][O])C(=O)O[C]1c2c([C])[c]oc2[C]C3([C]O3)[C]1[C];301.0968:[C]1[C][C]C2([C])[C](c3[c][c]oc3[C]C42[C]1O4)OC(C(=[C])[C][O])=O 332.162373868 CNP0189323 C19H24O5 107.0499:[C7H7O]+;221.1134:[C13H17O3]+;276.0979:[C15H16O5]+;277.1054:[C15H16O5]+H+;301.0968:[C17H18O5-H]+ UHFFFAOYSA UPUKQPOFEXFCFD 237.38967453802545 107.0499_182.7;221.1134_104.8;276.0979_102.3;277.1054_999.0;301.0968_117.0 5 9 794 794_CNP0189323 0.8513792553862036 0.7570594004797745 InChI=1S/C19H24O5/c1-10(2)18(21)24-17-15-13(5)19(22)23-14(15)9-11(3)7-6-8-12(4)16(17)20/h8-9,14-17,20H,1,5-7H2,2-4H3 1504.0;1044.0;696.0;696.0;796.0 2 107.0499:[C]([C])=[C][C]([C][C]=[C])[O];221.1134:[C]([C][C]=C([C])[C]([C]OC([C]=[C])=O)[O])C([C])=[C];276.0979:[C]1[C][C]=C([C])[C]([C]([C]2C(=[C])C(=O)O[C]2[C]=[C]1)O[C]=O)[O];277.1054:[C]1[C][C]=C([C])[C]([C]([C]2C(=[C])C(=O)O[C]2[C]=[C]1)O[C]=O)[O];301.0968:[C]1[C][C]=C([C])[C]([C]([C]2C(=[C])C(=O)O[C]2[C]=[C]1)OC([C]=[C])=O)[O] 332.16237386800003 CNP0189538 C19H24O5 107.0499:[C7H8O-H]+;221.1134:[C13H17O3]+;276.0979:[C15H16O5]+;277.1054:[C15H16O5]+H+;301.0968:[C17H18O5-H]+ UHFFFAOYSA ZSZCMPOIVKHMMW 236.3094087385432 107.0499_182.7;221.1134_104.8;276.0979_102.3;277.1054_999.0;301.0968_117.0 5 9 794 794_CNP0189538 0.9287791598068402 0.7522737290462047 InChI=1S/C19H24O5/c1-9(2)14-19-10(8-11(20)22-14)17(3)6-5-7-18(4)13(17)12(15(19)24-19)23-16(18)21/h8-9,12-15H,5-7H2,1-4H3 1504.0;1060.0;708.0;708.0;796.0 2 107.0499:[C]([C])[C]([C])[C]=[C][C]=O;221.1134:[C]1[C][C]C2([C])[C]3[C]([C]4[C]([C]C13[C])O4)OC2=O;276.0979:[C]1[C][C]C2([C])[C]3[C]([C]4[C](C(=[C]C(=O)[O])C13[C])O4)OC2=O;277.1054:[C]1[C][C]C2([C])[C]3[C]([C]4[C](C(=[C]C(=O)[O])C13[C])O4)OC2=O;301.0968:[C]1[C][C]C2([C])[C]3[C]([C]4C5(C(=[C]C(=O)O[C]5[C])C13[C])O4)OC2=O 332.16237386800003 CNP0266329 C19H24O5 107.0499:[C7H8O-H]+;221.1134:[C13H15O3+H]+H+;276.0979:[C15H16O5]+;277.1054:[C15H16O5]+H+;301.0968:[C17H18O5-H]+ UHFFFAOYSA CBWGBTDKXAPUMY 234.81560364720275 107.0499_182.7;221.1134_104.8;276.0979_102.3;277.1054_999.0;301.0968_117.0 5 9 794 794_CNP0266329 0.9327976752040783 0.7522737290462047 InChI=1S/C19H24O5/c1-9(2)15-10-7-12-16-18(3,11(10)8-14(21)24-15)6-5-13(20)19(16,4)17(22)23-12/h7-9,12-13,15-16,20H,5-6H2,1-4H3 1504.0;1060.0;708.0;708.0;796.0 2 107.0499:[C]([C])[C]([C])[C]=[C][C]=O;221.1134:[C]1[C][C](C2([C])[C]3[C]([C]=[C][C]C13[C])OC2=O)[O];276.0979:[C]1[C][C](C2([C])[C]3[C]([C]=[C]C(=[C]C(=O)[O])C13[C])OC2=O)[O];277.1054:[C]1[C][C](C2([C])[C]3[C]([C]=[C]C(=[C]C(=O)[O])C13[C])OC2=O)[O];301.0968:[C]1[C][C](C2([C])[C]3[C]([C]=C4C(=[C]C(=O)O[C]4[C])C13[C])OC2=O)[O] 332.16237386800003 CNP0302539 C19H24O5 107.0499:[C7H8O-H]+;221.1134:[C13H15O3+H]+H+;276.0979:[C15H16O5]+;277.1054:[C15H16O5]+H+;301.0968:[C17H18O5-H]+ UHFFFAOYSA VQHKIUOYBKJOOD 234.81560364720275 107.0499_182.7;221.1134_104.8;276.0979_102.3;277.1054_999.0;301.0968_117.0 5 9 794 794_CNP0302539 0.8767964598838801 0.7509807605391207 InChI=1S/C19H24O5/c1-8(2)9-4-11-10(12(20)5-9)6-13(21)17-16-14(7-19(17,3)23)24-18(22)15(11)16/h6,9,11-12,14-17,20,23H,1,4-5,7H2,2-3H3 1244.0;1392.0;696.0;696.0;796.0 2 107.0499:[C]1[C][C]C(=[C])[C]([C]1)[O];221.1134:C(=[C])([C])[C]1[C][C](C(=[C])[C]([C]1)[O])[C]C(=O)O[C];276.0979:[C]1[C][C]2C(=[C]C([C]3[C]4[C]([C][C]3[O])OC([C]24)=O)=O)[C]([C]1)[O];277.1054:[C]1[C][C]2C(=[C]C([C]3[C]4[C]([C][C]3[O])OC([C]24)=O)=O)[C]([C]1)[O];301.0968:[C](=[C])[C]1[C][C]2C(=[C]C([C]3[C]4[C]([C][C]3[O])OC([C]24)=O)=O)[C]([C]1)[O] 332.16237386800003 CNP0436490 C19H24O5 107.0499:[C7H9O-2H]+;221.1134:[C13H16O3]+H+;276.0979:[C15H16O5]+;277.1054:[C15H16O5]+H+;301.0968:[C17H18O5-H]+ UHFFFAOYSA ZEKZYNGWXZYYRJ 234.4120149417023 107.0499_182.7;221.1134_104.8;276.0979_102.3;277.1054_999.0;301.0968_117.0 5 9 794 794_CNP0436490 0.8961519352773502 0.7509749666885108 InChI=1S/C19H24O5/c1-8(2)17(21)23-13-7-19(4)6-10-15(13)16(24-18(10)22)14-9(3)12(20)5-11(14)19/h10-13,15-16,20H,1,5-7H2,2-4H3 696.0;696.0;696.0;796.0 2 221.1134:C=1([C])[C]([C][C]2C1[C]3[C][C]([C][C]2[C])C(=O)O3)[O];276.0979:[C]12[C]C3([C])[C][C]([C]1[C](C4=[C][C]([C][C]43)[O])OC2=O)O[C]=O;277.1054:[C]12[C]C3([C])[C][C]([C]1[C](C4=[C][C]([C][C]43)[O])OC2=O)O[C]=O;301.0968:[C](=[C])C(=O)O[C]1[C]C2([C])[C][C]3[C]1[C](C4=[C][C]([C][C]42)[O])OC3=O 332.16237386800003 CNP0270176 C19H24O5 221.1134:[C13H16O3]+H+;276.0979:[C15H16O5]+;277.1054:[C15H16O5]+H+;301.0968:[C17H18O5-H]+ UHFFFAOYSA NYFZEWICSQORLI 234.41020644238105 221.1134_104.8;276.0979_102.3;277.1054_999.0;301.0968_117.0 4 9 794 794_CNP0270176 0.9116721382460471 0.7503728815651993 InChI=1S/C19H24O5/c1-12-6-5-9-19(3,4)15(12)8-7-14(17(20)21)11-23-16-10-13(2)18(22)24-16/h7-8,10-11,16H,5-6,9H2,1-4H3,(H,20,21) 708.0;696.0;696.0;796.0 2 221.1134:[C]1[C][C]C([C])([C])C([C]=[C]C(=[C][O])C(=O)[O])=[C]1;276.0979:[C]([C])C([C])=[C][C]=[C]C(=[C]O[C]1[C]=C([C])C(=O)O1)C(=O)[O];277.1054:[C]([C])C([C])=[C][C]=[C]C(=[C]O[C]1[C]=C([C])C(=O)O1)C(=O)[O];301.0968:[C]1[C][C]C([C])([C])C([C]=[C]C(=[C]O[C]2[C]=[C]C(=O)O2)C(=O)[O])=[C]1 332.16237386800003 CNP0344142 C19H24O5 221.1134:[C13H16O3]+H+;276.0979:[C15H16O5]+;277.1054:[C15H16O5]+H+;301.0968:[C17H18O5-H]+ UHFFFAOYSA WUBRWXCVIPHXLX 234.22227088618845 221.1134_104.8;276.0979_102.3;277.1054_999.0;301.0968_117.0 4 9 794 794_CNP0344142 0.8408646370782102 0.7501022642148539 InChI=1S/C19H24O5/c1-4-9-8-10-11(14(22)12(9)20)19-7-5-6-18(2,3)16(19)15(13(10)21)24-17(19)23/h8,13,15-16,20-22H,4-7H2,1-3H3 2020.0;1224.0;696.0;696.0;796.0 2 107.0499:[C]([C])[c][c]c([c])[C][O];221.1134:[C]1[C][C]C23[c][c][C]([C]([C]2C1([C])[C])OC3=O)[O];276.0979:[C]([C])c1[c]c2c(c(c1[O])[O])C3([C][C])[C][C]([C]2[O])OC3=O;277.1054:[C]([C])c1[c]c2c(c(c1[O])[O])C3([C][C])[C][C]([C]2[O])OC3=O;301.0968:[C]1[C][C]C23c4c([c]c([C])c(c4[O])[O])[C]([C]([C]2[C]1[C])OC3=O)[O] 332.16237386800003 CNP0266858 C19H24O5 107.0499:[C7H8O-H]+;221.1134:[C13H16O3]+H+;276.0979:[C15H16O5]+;277.1054:[C15H16O5]+H+;301.0968:[C17H18O5-H]+ UHFFFAOYSA AYSMCZZCSXVWLQ 234.1378000692169 107.0499_182.7;221.1134_104.8;276.0979_102.3;277.1054_999.0;301.0968_117.0 5 9 794 794_CNP0266858 0.8433032714442612 0.7483007286319957 InChI=1S/C19H24O5/c1-13-7-6-10-15(20)9-5-3-4-8-14-11-16(23-2)12-17(21)18(14)19(22)24-13/h4,8,11-13,21H,3,5-7,9-10H2,1-2H3 1256.0;1256.0;708.0;708.0;808.0 2 107.0499:[c]1[c]c([c][c][c]1)O[C];221.1134:[C]([C][C])[C]([C])OC(c1[c][c]c([c][c]1)O[C])=O;276.0979:[C]([C][C][C]C([C])=O)=[C]c1[c]c([c]c(c1C(=O)[O])[O])O[C];277.1054:[C]([C][C][C]C([C])=O)=[C]c1[c]c([c]c(c1C(=O)[O])[O])O[C];301.0968:[C]=1[C][C][C]C([C][C][C][C]OC(c2c([C]1)[c]c([c]c2[O])[O])=O)=O 332.162373868 CNP0378022 C19H24O5 107.0499:[C7H4O+2H]+H+;221.1134:[C13H14O3+2H]+H+;276.0979:[C15H16O5]+;277.1054:[C15H16O5]+H+;301.0968:[C17H18O5-H]+ UHFFFAOYSA NHYIYGXXMFLTMR 233.57546664050983 107.0499_182.7;221.1134_104.8;276.0979_102.3;277.1054_999.0;301.0968_117.0 5 9 794 794_CNP0378022 0.8664449460726186 0.7476591709851715 InChI=1S/C19H24O5/c1-9(2)17(21)23-16-13-10(3)8-22-14(13)15(20)19-12(24-19)7-6-11(4)18(16,19)5/h8-9,11-12,16H,6-7H2,1-5H3 1244.0;1592.0;696.0;696.0;796.0 2 107.0499:[C]1[C][C][C]([C])[C]2[C]1O2;221.1134:c1([C])[c]oc([c]1)C(C2([C]([C])O2)[C]([C])[C][C])=O;276.0979:[C]([C])([C])C(=O)O[C]1c2c([C])[c]oc2C(C3([C]O3)[C]1[C])=O;277.1054:[C]([C])([C])C(=O)O[C]1c2c([C])[c]oc2C(C3([C]O3)[C]1[C])=O;301.0968:[C]1[C][C]([C])C2([C])[C](c3c([C])[c]oc3C(C42[C]1O4)=O)OC([C])=O 332.16237386800003 CNP0403845 C19H24O5 107.0499:[C7H9O-2H]+;221.1134:[C13H14O3+2H]+H+;276.0979:[C15H16O5]+;277.1054:[C15H16O5]+H+;301.0968:[C17H18O5-H]+ UHFFFAOYSA WNPQEVZAOIQRLM 233.37521008455585 107.0499_182.7;221.1134_104.8;276.0979_102.3;277.1054_999.0;301.0968_117.0 5 9 794 794_CNP0403845 0.8338512943437829 0.7415386152443296 InChI=1S/C19H24O5/c1-12(2)18(21)23-11-14-5-4-6-15(10-20)9-17-16(8-7-14)13(3)19(22)24-17/h6-7,10,12,16-17H,3-5,8-9,11H2,1-2H3 1044.0;796.0;1592.0;960.0;1060.0;796.0 2 107.0499:[C]([C][C]=[C][C]=O)[C]=[C];221.1134:[C]([C][C]=C([C])[C]=O)C(=[C])[C]OC([C]([C])[C])=O;255.1547:[C]([C])C(=[C][C][C][C]([C])O[C]=O)[C]OC([C]([C])[C])=O;276.0979:[C]1[C][C]=C([C][C]2[C]([C][C]=C1[C]O[C]=O)[C]C(=O)O2)[C]=O;277.1054:[C]1[C][C]=C([C][C]2[C]([C][C]=C1[C]O[C]=O)[C]C(=O)O2)[C]=O;301.0968:[C]1[C][C]=C([C][C]2[C]([C][C]=C1[C]OC([C])=O)C(=[C])C(=O)O2)[C]=O 332.162373868 CNP0045901 C19H24O5 107.0499:[C7H7O]+;221.1134:[C13H18O3-H]+;255.1547:[C14H20O4+2H]+H+;276.0979:[C15H15O5]+H+;277.1054:[C15H15O5+H]+H+;301.0968:[C17H18O5-H]+ UHFFFAOYSA NNMJTYULHBUMPC 231.4647326407079 107.0499_182.7;221.1134_104.8;255.1547_102.3;276.0979_102.3;277.1054_999.0;301.0968_117.0 6 9 794 794_CNP0045901 0.8694049438555829 0.7379200028582956 InChI=1S/C19H24O5/c1-11-8-19(24-16(11)22)9-12(15(20)21)18-6-4-5-17(2,3)13(18)7-14(19)23-10-18/h8-9,13-14H,4-7,10H2,1-3H3,(H,20,21) 1044.0;696.0;696.0;796.0 2 221.1134:[C]1[C][C]C2([C]O[C][C][C]2[C]1[C])C(=[C])C(=O)[O];276.0979:[C]([C])C12[C]O[C]([C][C]1)C3([C]=C([C])C(=O)O3)[C]=C2C(=O)[O];277.1054:[C]([C])C12[C]O[C]([C][C]1)C3([C]=C([C])C(=O)O3)[C]=C2C(=O)[O];301.0968:[C]1[C][C]C23[C]O[C]([C][C]2[C]1[C])C4([C]=[C]C(=O)O4)[C]=C3C(=O)[O] 332.16237386800003 CNP0247828 C19H24O5 221.1134:[C13H17O3]+;276.0979:[C15H16O5]+;277.1054:[C15H16O5]+H+;301.0968:[C17H18O5-H]+ UHFFFAOYSA KFEXQOCBQUOLSU 230.33521472856552 221.1134_104.8;276.0979_102.3;277.1054_999.0;301.0968_117.0 4 9 794 794_CNP0247828 0.8978026324161229 0.7353032237687259 InChI=1S/C19H24O5/c1-9(2)18(22)24-17-14-10(3)8-23-16(14)15(21)12-6-7-13(20)11(4)19(12,17)5/h8,11-13,17,20H,1,6-7H2,2-5H3 1144.0;696.0;696.0;796.0 2 221.1134:[C]1[C][C](C(c2[c][c][c]o2)=O)[C]([C])[C]([C])[C]1[O];276.0979:[C]1[C][C]2C(c3c([c][c]o3)[C](C2([C])[C]([C])[C]1[O])O[C]=O)=O;277.1054:[C]1[C][C]2C(c3c([c][c]o3)[C](C2([C])[C]([C])[C]1[O])O[C]=O)=O;301.0968:[C]1[C][C]2C(c3c([c][c]o3)[C](C2([C])[C]([C])[C]1[O])OC([C]=[C])=O)=O 332.16237386800003 CNP0280678 C19H24O5 221.1134:[C13H15O3+H]+H+;276.0979:[C15H16O5]+;277.1054:[C15H16O5]+H+;301.0968:[C17H18O5-H]+ UHFFFAOYSA RRRSBSBOBMCFGX 229.5184102359937 221.1134_104.8;276.0979_102.3;277.1054_999.0;301.0968_117.0 4 9 794 794_CNP0280678 0.8373514905260289 0.7331343314247255 InChI=1S/C19H24O5/c1-9(2)15-11-5-13-16-18(3,12(11)6-14(21)24-15)7-10(20)8-19(16,4)17(22)23-13/h5-6,9-10,13,15-16,20H,7-8H2,1-4H3 1060.0;708.0;708.0;796.0 2 221.1134:[C]1([C]C2([C])[C][C]=[C][C]3[C]2C([C])([C]1)C(=O)O3)[O];276.0979:[C]1([C]C2([C])C(=[C]C(=O)[O])[C]=[C][C]3[C]2C([C])([C]1)C(=O)O3)[O];277.1054:[C]1([C]C2([C])C(=[C]C(=O)[O])[C]=[C][C]3[C]2C([C])([C]1)C(=O)O3)[O];301.0968:[C]1([C]C2([C])C3=[C]C(=O)O[C]([C])C3=[C][C]4[C]2C([C])([C]1)C(=O)O4)[O] 332.16237386800003 CNP0208199 C19H24O5 221.1134:[C13H15O3+H]+H+;276.0979:[C15H16O5]+;277.1054:[C15H16O5]+H+;301.0968:[C17H18O5-H]+ UHFFFAOYSA KEXSMNABMQFSDY 228.841409637225 221.1134_104.8;276.0979_102.3;277.1054_999.0;301.0968_117.0 4 9 794 794_CNP0208199 0.8616634366434943 0.7324117104883696 InChI=1S/C19H24O5/c1-8(2)18(21)23-14-6-9(3)12-7-13(20)10(4)15(12)17-16(14)11(5)19(22)24-17/h8,12-17,20H,3-7H2,1-2H3 1408.0;1044.0;1604.0;960.0;1044.0;796.0 2 107.0499:C1(=[C])[C]([C][C]([C])[C]1)[O];221.1134:[C]([C])C(=O)O[C][C]C(=[C])[C]1[C][C](C(=[C])[C]1)[O];255.1547:[C]([C])([C])C(=O)O[C]([C])[C][C]([C]1C(=[C])[C]([C][C]1)[O])[O];276.0979:[C]1[C][C]([C]2C(=[C])C(=O)O[C]2[C]3C(=[C])[C]([C][C]13)[O])O[C]=O;277.1054:[C]([C])C(=O)O[C][C]1C(=[C])C(=O)O[C]1[C]2C(=[C])[C]([C][C]2)[O];301.0968:C1(=[C])[C][C]([C]2C(=[C])C(=O)O[C]2[C]3C(=[C])[C]([C][C]13)[O])OC([C])=O 332.162373868 CNP0120500 C19H24O5 107.0499:[C7H8O-H]+;221.1134:[C13H17O3]+;255.1547:[C14H20O4+2H]+H+;276.0979:[C15H15O5]+H+;277.1054:[C15H17O5]+;301.0968:[C17H18O5-H]+ UHFFFAOYSA KCMNJMYYSFJSAZ 228.61584989104904 107.0499_182.7;221.1134_104.8;255.1547_102.3;276.0979_102.3;277.1054_999.0;301.0968_117.0 6 9 794 794_CNP0120500 0.9208460977084215 0.7300555821403686 InChI=1S/C19H24O5/c1-10-4-5-12(20)17-6-13(21)19-11(2)7-23-15(22)18(19,8-17)9-24-14(19)16(10,17)3/h7,10,12,14,20H,4-6,8-9H2,1-3H3 1392.0;696.0;696.0;796.0 2 221.1134:[C]([C])([C])[C]([C])[C]1[C]2C([C])=[C]OC([C]2[C]O1)=O;276.0979:C1([C])=[C]OC(C23[C]C4([C]C(C13[C]([C]4[C])O[C]2)=O)[C][O])=O;277.1054:C1([C])=[C]OC(C23[C]C4([C]C(C13[C]([C]4[C])O[C]2)=O)[C][O])=O;301.0968:[C]1[C][C]C2([C])[C]3C45[C]=[C]OC(C5([C]C2([C]C4=O)[C]1[O])[C]O3)=O 332.162373868 CNP0314251 C19H24O5 221.1134:[C13H16O3]+H+;276.0979:[C15H16O5]+;277.1054:[C15H16O5]+H+;301.0968:[C17H18O5-H]+ UHFFFAOYSA BAJOUHGLCVMCDJ 227.8804052265017 221.1134_104.8;276.0979_102.3;277.1054_999.0;301.0968_117.0 4 9 794 794_CNP0314251 0.8589466500918896 0.7297467265146284 InChI=1S/C19H24O5/c1-12-4-5-14-15(3-2-7-18(14,22)11-20)19(12)9-16(24-17(19)21)13-6-8-23-10-13/h5-6,8,10,12,15-16,20,22H,2-4,7,9,11H2,1H3 1144.0;808.0;1508.0;1044.0;960.0;1244.0 2 107.0499:[C]1[C][C][C](C(=[C])[C]1)[O];221.1134:[C]1[C][C]C([C][O])(C2=[C][C][C]([C])[C]([C]12)[C]=O)[O];255.1547:[C]1[C][C]C([C][O])([C][C]1C2([C][C]OC2=O)[C]([C])[C])[O];276.0979:[C]=1[C][C]C2([C][C](c3[c][c]o[c]3)OC2=O)[C]C1[C]([C][O])[O];277.1054:[C]1[C][C]C([C][O])([C][C]1[C]2[C][C](c3[c][c]o[c]3)OC2=O)[O];301.0968:[C]1[C][C]C([C][O])(C2=[C][C][C][C]([C]12)C(=O)O[C]c3[c][c]o[c]3)[O] 332.162373868 CNP0131309 C19H24O5 107.0499:[C7H8O-H]+;221.1134:[C13H18O3-H]+;255.1547:[C14H20O4+2H]+H+;276.0979:[C15H15O5]+H+;277.1054:[C15H17O5]+;301.0968:[C17H19O5-2H]+ UHFFFAOYSA CFLWGSZZVCMUIW 227.78399866942308 107.0499_182.7;221.1134_104.8;255.1547_102.3;276.0979_102.3;277.1054_999.0;301.0968_117.0 6 9 794 794_CNP0131309 0.8388990299649411 0.7293996219984998 InChI=1S/C19H24O5/c1-10-4-3-5-18(13(10)8-20)9-24-17(23)19-7-12(11(2)16(19)22)6-14(21)15(18)19/h8,10,12-15,21H,2-7,9H2,1H3 1244.0;1392.0;696.0;696.0;1160.0 2 107.0499:[C]1[C][C][C][C]([C]=O)[C]1;221.1134:[C]([C])C1([C]OC([C]([C])[C]1)=O)[C]([C]=O)[C]([C])[C];276.0979:C1(=[C])[C]2[C][C]([C]3C([C])([C]OC(C3([C]2)C1=O)=O)[C][C]=O)[O];277.1054:C1(=[C])[C]2[C][C]([C]3C([C])([C]OC(C3([C]2)C1=O)=O)[C][C]=O)[O];301.0968:[C]1[C][C]C2([C]OC(C34[C][C]([C][C]([C]23)[O])[C]C4=O)=O)[C]([C]=O)[C]1 332.162373868 CNP0138829 C19H24O5 107.0499:[C7H9O-2H]+;221.1134:[C13H17O3]+;276.0979:[C15H16O5]+;277.1054:[C15H16O5]+H+;301.0968:[C17H19O5-2H]+ UHFFFAOYSA JULJGGDHXHCDQR 227.67565305886092 107.0499_182.7;221.1134_104.8;276.0979_102.3;277.1054_999.0;301.0968_117.0 5 9 794 794_CNP0138829 0.8731997345880469 0.7274574601048326 InChI=1S/C19H24O5/c1-9(2)17(20)23-13-8-11(4)19(22)7-6-10(3)15(19)16-14(13)12(5)18(21)24-16/h6,9,13-16,22H,4-5,7-8H2,1-3H3 1044.0;1044.0;796.0;796.0;796.0 2 107.0499:[C]1[C]=[C][C]C1([C]=[C])[O];221.1134:[C]1[C]=C([C])[C]C1(C(=[C])[C][C]OC([C][C])=O)[O];276.0979:[C]1[C]=[C][C]2[C]3[C](C(=[C])C(=O)O3)[C]([C]C(=[C])C12[O])O[C]=O;277.1054:[C]([C])([C])C(=O)O[C]1[C]C(=[C])[C]([C][C]2[C]1C(=[C])C(=O)O2)[O];301.0968:[C]1[C]=C([C])[C]2[C]3[C](C(=[C])C(=O)O3)[C]([C]C(=[C])C12[O])OC([C])=O 332.16237386800003 CNP0213797 C19H24O5 107.0499:[C7H7O]+;221.1134:[C13H17O3]+;276.0979:[C15H14O5+H]+H+;277.1054:[C15H18O5-H]+;301.0968:[C17H18O5-H]+ UHFFFAOYSA YNPWRXLOAYTDQM 227.0694243686469 107.0499_182.7;221.1134_104.8;276.0979_102.3;277.1054_999.0;301.0968_117.0 5 9 794 794_CNP0213797 0.8985100316112687 0.725566490563418 InChI=1S/C19H24O5/c1-10(2)18(21)24-17-15-13(5)19(22)23-14(15)9-11(3)7-6-8-12(4)16(17)20/h8-10,14-15,17H,5-7H2,1-4H3 1256.0;1044.0;796.0;796.0;796.0 2 107.0499:[C][C][C]=C([C])C([C])=O;221.1134:[C]([C][C]=C([C])C([C]OC([C][C])=O)=O)C([C])=[C];276.0979:[C]1[C][C]=C([C])C([C]([C]2C(=[C])C(=O)O[C]2[C]=[C]1)O[C]=O)=O;277.1054:[C]([C])=C([C])C([C]([C]1C(=[C])C(=O)O[C]1)OC([C]([C])[C])=O)=O;301.0968:[C]1[C][C]=C([C])C([C]([C]2C(=[C])C(=O)O[C]2[C]=C1[C])OC([C])=O)=O 332.16237386800003 CNP0159608 C19H24O5 107.0499:[C7H9O-2H]+;221.1134:[C13H17O3]+;276.0979:[C15H14O5+H]+H+;277.1054:[C15H18O5-H]+;301.0968:[C17H18O5-H]+ UHFFFAOYSA GBKRLBCCEPHUKA 226.47917491927603 107.0499_182.7;221.1134_104.8;276.0979_102.3;277.1054_999.0;301.0968_117.0 5 9 794 794_CNP0159608 0.8793988990305357 0.724477530646289 InChI=1S/C19H24O5/c1-9(2)17(20)23-13-8-11(4)19(22)7-6-10(3)15(19)16-14(13)12(5)18(21)24-16/h6,8-9,13-16,22H,5,7H2,1-4H3 1408.0;1044.0;796.0;796.0;796.0 2 107.0499:[C]1[C]=[C][C]C1([C][C])[O];221.1134:[C]1[C]=C([C])[C]C1(C([C])=[C][C]OC([C][C])=O)[O];276.0979:[C]1[C]=[C][C]2[C]3[C](C(=[C])C(=O)O3)[C]([C]=C([C])C12[O])O[C]=O;277.1054:[C]([C])([C])C(=O)O[C]1[C]=C([C])[C]([C][C]2[C]1C(=[C])C(=O)O2)[O];301.0968:[C]1[C]=C([C])[C]2[C]3[C](C(=[C])C(=O)O3)[C]([C]=C([C])C12[O])OC([C])=O 332.16237386800003 CNP0322942 C19H24O5 107.0499:[C7H8O-H]+;221.1134:[C13H17O3]+;276.0979:[C15H14O5+H]+H+;277.1054:[C15H18O5-H]+;301.0968:[C17H18O5-H]+ UHFFFAOYSA BRSFRASATUTFRS 226.13926569419584 107.0499_182.7;221.1134_104.8;276.0979_102.3;277.1054_999.0;301.0968_117.0 5 9 794 794_CNP0322942 0.8899008176244378 0.7239961107435738 InChI=1S/C17H23N3O4/c1-10(2)15(16(22)23)18-17(24)19-7-11-6-12(9-19)13-4-3-5-14(21)20(13)8-11/h3-5,10-12,15H,6-9H2,1-2H3,(H,18,24)(H,22,23)/p-1 1263.0;1158.0;1406.0;1001.0;1101.0;796.0 2 107.0499:[c]([c][c]c=O)[c][C][C];221.1134:[c]1[c][c]c(n2[C][C][C][C]([C][N]C(=[N])[O])c12)=O;255.1547:[C]([C])([C])[C](C(=O)[O-])N=C(N([C][C][C][n])[C][C][C])[O];276.0979:[c]1[c][c]c(n2[C][C][C][C]([C][N]C(=N[C]C(=O)[O-])[O])c12)=O;277.1054:[c]1[c][c]c(n2[C][C][C][C]([C][N]C(=N[C]C(=O)[O-])[O])c12)=O;301.0968:[c]1[c][c]c(n2[C][C]3[C][C]([C]N([C]3)C(=N[C]([C])C(=O)[O-])[O])c12)=O 332.16157976391 CNP0216856 C17H22N3O4- 107.0499:[C7H6O]+H+;221.1134:[C11H12N3O2+2H]+H+;255.1547:[C12H19N3O3+H]+H+;276.0979:[C13H13N3O4]+H+;277.1054:[C13H13N3O4+H]+H+;301.0968:[C15H16N3O4-H]+ UHFFFAOYSA KNTVOOKRMLJSKO 225.9889947214116 107.0499_182.7;221.1134_104.8;255.1547_102.3;276.0979_102.3;277.1054_999.0;301.0968_117.0 6 9 794 794_CNP0216856 0.8082159461972434 0.7235692950485499 InChI=1S/C19H24O5/c1-8(2)18(21)24-17-13-9(3)6-7-12-10(4)19(22)23-16(12)14(13)11(5)15(17)20/h8,12-17,20H,3-7H2,1-2H3 1492.0;796.0;960.0;796.0;796.0 2 107.0499:[C](=[C])[C][C]C(=[C])[C][O];221.1134:[C]([C])([C])C(=O)O[C]1[C](C(=[C])[C])[C]C(=[C])[C]1[O];276.0979:[C]1[C][C][C]2[C](C(=[C])[C]([C]2O[C]=O)[O])[C]3[C]1C(=[C])C(=O)O3;277.1054:[C]([C])([C])C(=O)O[C]1[C][C](C(=[C])[C]1[O])[C]2[C]C(=[C])C(=O)O2;301.0968:[C]1[C]C(=[C])[C]2[C](C(=[C])[C]([C]2OC([C])=O)[O])[C]3[C]1C(=[C])C(=O)O3 332.162373868 CNP0305057 C19H24O5 107.0499:[C7H8O-H]+;221.1134:[C13H18O3-H]+;276.0979:[C15H15O5]+H+;277.1054:[C15H18O5-H]+;301.0968:[C17H18O5-H]+ UHFFFAOYSA PVMRWMPTZVVVJM 225.85576797002653 107.0499_182.7;221.1134_104.8;276.0979_102.3;277.1054_999.0;301.0968_117.0 5 9 794 794_CNP0305057 0.9081558068555231 0.723425744036189 InChI=1S/C19H24O5/c1-9(2)17(20)23-14-8-19(22)10(3)6-7-13-11(4)18(21)24-16(13)15(19)12(14)5/h9,13-16,22H,3-8H2,1-2H3 1516.0;796.0;960.0;796.0;796.0 2 107.0499:[C]([C])[C](C(=[C])[C]=O)[C];221.1134:[C]([C])([C])C(=O)O[C]1[C]C(C(=[C])[C])([C]C1=[C])[O];276.0979:[C]1[C][C]C2([C][C](C(=[C])[C]2[C]3[C]1C(=[C])C(=O)O3)O[C]=O)[O];277.1054:[C]([C])([C])C(=O)O[C]1[C][C]([C](C1=[C])[C]2[C]C(=[C])C(=O)O2)[O];301.0968:[C]1[C]C(=[C])C2([C][C](C(=[C])[C]2[C]3[C]1C(=[C])C(=O)O3)OC([C])=O)[O] 332.16237386800003 CNP0300739 C19H24O5 107.0499:[C7H8O-H]+;221.1134:[C13H18O3-H]+;276.0979:[C15H15O5]+H+;277.1054:[C15H18O5-H]+;301.0968:[C17H18O5-H]+ UHFFFAOYSA LUUJHRSUAVIZOX 225.81095978874865 107.0499_182.7;221.1134_104.8;276.0979_102.3;277.1054_999.0;301.0968_117.0 5 9 794 794_CNP0300739 0.9143110156899278 0.713087870087 InChI=1S/C19H24O5/c1-9(2)10-8-11-13(21)14(22)15-18(3,4)12(20)6-7-19(15,5)16(11)24-17(10)23/h8-9,14-15,22H,6-7H2,1-5H3 1756.0;708.0;796.0;896.0;796.0 2 107.0499:[C]([C])([C])[c][c][c][C]=O;221.1134:[C]1[C]C(C([C])([C])[C]2[C](C([c][c]C12[C])=O)[O])=O;276.0979:[C]1[C]C([C]([C])[C]2[C](C(c3[c][c]c(=O)oc3C12[C])=O)[O])=O;277.1054:[C]1[C]C([C]([C])[C]2[C](C(c3[c][c]c(=O)oc3C12[C])=O)[O])=O;301.0968:[C]1[C]C(C([C])([C])[C]2[C](C(c3[c]c([C])c(=O)oc3C12[C])=O)[O])=O 332.16237386800003 CNP0241546 C19H24O5 107.0499:[C7H8O-H]+;221.1134:[C13H16O3]+H+;276.0979:[C15H14O5+H]+H+;277.1054:[C15H14O5+2H]+H+;301.0968:[C17H18O5-H]+ UHFFFAOYSA PFDQHAQDZGMRHO 222.5840836955408 107.0499_182.7;221.1134_104.8;276.0979_102.3;277.1054_999.0;301.0968_117.0 5 9 794 794_CNP0241546 0.810785701149879 0.7126696944546219 InChI=1S/C19H24O5/c1-8(2)18(21)23-13-7-10(4)15-14(13)9(3)6-12(20)16-11(5)19(22)24-17(15)16/h8,12-17,20H,3-7H2,1-2H3 1044.0;1604.0;960.0;1044.0;796.0 2 221.1134:[C]([C])C(=O)O[C]1[C]C(=[C])[C][C]1C(=[C])[C][C][O];255.1547:[C]([C])([C])C(=O)O[C]1[C]C(=[C])[C]([C]1)[C]([C][C]([C])[O])[O];276.0979:[C]1[C][C]([C]2C(=[C])C(=O)O[C]2[C]3C(=[C])[C][C]([C]13)O[C]=O)[O];277.1054:[C]([C])C(=O)O[C]1[C]C(=[C])[C]([C]1)[C]2[C](C(=[C])C(=O)O2)[C][O];301.0968:C1(=[C])[C][C]([C]2C(=[C])C(=O)O[C]2[C]3C(=[C])[C][C]([C]13)OC([C])=O)[O] 332.16237386800003 CNP0140748 C19H24O5 221.1134:[C13H17O3]+;255.1547:[C14H20O4+2H]+H+;276.0979:[C15H15O5]+H+;277.1054:[C15H17O5]+;301.0968:[C17H18O5-H]+ UHFFFAOYSA JCWQENUEJOVTIV 222.4535538634385 221.1134_104.8;255.1547_102.3;276.0979_102.3;277.1054_999.0;301.0968_117.0 5 9 794 794_CNP0140748 0.912771224025234 0.7106763012102986 InChI=1S/C19H24O5/c1-11-6-5-7-12(2)9-16-17(14(4)19(22)24-16)15(8-11)23-18(21)13(3)10-20/h6,9,15-17,20H,3-5,7-8,10H2,1-2H3 1504.0;1044.0;1060.0;796.0;796.0 2 107.0499:[C]([C])=[C][C]([C][C]=[C])[O];221.1134:[C]([C][C]C([C])=[C])=[C][C][C]OC(C(=[C])[C][O])=O;276.0979:C([C])(=[C])[C][C]([C]1C(=[C])C(=O)O[C]1[C])OC(C(=[C])[C][O])=O;277.1054:[C]([C])C([C])=[C][C]1[C](C(=[C])C(=O)O1)[C]OC(C(=[C])[C][O])=O;301.0968:[C]=1[C][C][C]=[C][C]2[C](C(=[C])C(=O)O2)[C]([C][C]1)OC(C(=[C])[C][O])=O 332.162373868 CNP0224746 C19H24O5 107.0499:[C7H8O-H]+;221.1134:[C13H17O3]+;276.0979:[C15H17O5-H]+;277.1054:[C15H18O5-H]+;301.0968:[C17H18O5-H]+ UHFFFAOYSA NPOSGLKQGDFWTF 221.83133375937405 107.0499_182.7;221.1134_104.8;276.0979_102.3;277.1054_999.0;301.0968_117.0 5 9 794 794_CNP0224746 0.8830093196999248 0.710505364727984 InChI=1S/C19H24O5/c1-8(2)17(20)23-15-12-9(3)6-7-11-10(4)18(21)22-14(11)13(12)19(5)16(15)24-19/h8,11,13-16H,4,6-7H2,1-3,5H3 1492.0;796.0;796.0;896.0;796.0 2 107.0499:[C]([C])=[C][C]C1([C])[C]O1;221.1134:[C]([C])([C])C(=O)O[C]1C(=C([C])[C])[C]C2([C])[C]1O2;276.0979:[C]1[C][C]=C2[C]([C]3[C]1C(=[C])C(=O)O3)C4([C])[C]([C]2O[C]=O)O4;277.1054:[C]1[C][C]=C2[C]([C]3[C]1C(=[C])C(=O)O3)C4([C])[C]([C]2O[C]=O)O4;301.0968:[C]1[C]C([C])=C2[C]([C]3[C]1C(=[C])C(=O)O3)C4([C])[C]([C]2OC([C])=O)O4 332.162373868 CNP0179475 C19H24O5 107.0499:[C7H8O-H]+;221.1134:[C13H18O3-H]+;276.0979:[C15H14O5+H]+H+;277.1054:[C15H14O5+2H]+H+;301.0968:[C17H18O5-H]+ UHFFFAOYSA PYUZERVPOAGTBY 221.77797744540183 107.0499_182.7;221.1134_104.8;276.0979_102.3;277.1054_999.0;301.0968_117.0 5 9 794 794_CNP0179475 0.9271783354956415 0.705561517482301 InChI=1S/C19H24O5/c1-8(2)17(20)22-12-6-9(3)11-7-13-19(5,24-13)15(11)16-14(12)10(4)18(21)23-16/h8,12-16H,4,6-7H2,1-3,5H3 1044.0;1044.0;796.0;896.0;796.0 2 107.0499:C1([C][C]2C([C])([C]1)O2)=[C];221.1134:[C]([C])C(=O)O[C][C]C([C])=C1[C][C]2C([C])([C]1)O2;276.0979:[C]=1[C][C]([C]2C(=[C])C(=O)O[C]2[C]3C1[C][C]4C3([C])O4)O[C]=O;277.1054:[C]=1[C][C]([C]2C(=[C])C(=O)O[C]2[C]3C1[C][C]4C3([C])O4)O[C]=O;301.0968:C=1([C])[C][C]([C]2C(=[C])C(=O)O[C]2[C]3C1[C][C]4C3([C])O4)OC([C])=O 332.162373868 CNP0248004 C19H24O5 107.0499:[C7H7O]+;221.1134:[C13H17O3]+;276.0979:[C15H14O5+H]+H+;277.1054:[C15H14O5+2H]+H+;301.0968:[C17H18O5-H]+ UHFFFAOYSA SMBMCASYIIFLOW 220.23479917064475 107.0499_182.7;221.1134_104.8;276.0979_102.3;277.1054_999.0;301.0968_117.0 5 9 794 794_CNP0248004 0.8941210551091954 0.704670036326258 InChI=1S/C19H24O5/c1-11(2)13-4-5-14-9-16(24-19(14)23)6-12(3)7-17(21)18(22)10-15(20)8-13/h9,13,16,18,22H,1,3-8,10H2,2H3 1156.0;696.0;1060.0;796.0;1160.0 2 107.0499:C(=[C])([C])[C]C([C][C])=O;221.1134:[C]([C][C]([C][C]=O)C(=[C])[C])C1=[C][C]([C])OC1=O;276.0979:[C]1[C][C][C]C([C][C](C([C][C][C][C]2[C]=C1C(=O)O2)=O)[O])=O;277.1054:[C]([C])C1=[C][C]([C]C(=[C])[C]C([C]([C]C([C])=O)[O])=O)OC1=O;301.0968:[C]1[C][C]([C]C([C][C](C([C]C(=[C])[C][C]2[C]=C1C(=O)O2)=O)[O])=O)[C] 332.162373868 CNP0221341 C19H24O5 107.0499:[C7H8O-H]+;221.1134:[C13H16O3]+H+;276.0979:[C15H17O5-H]+;277.1054:[C15H18O5-H]+;301.0968:[C17H19O5-2H]+ UHFFFAOYSA LRZNKDYERIHNCD 219.95653119754704 107.0499_182.7;221.1134_104.8;276.0979_102.3;277.1054_999.0;301.0968_117.0 5 9 794 794_CNP0221341 0.8568145131904009 0.7046053660918408 InChI=1S/C19H24O5/c1-5-6-14(21)23-13-8-10(3)15-12(20)7-9(2)16(15)18-17(13)11(4)19(22)24-18/h7,11,13,16-18H,5-6,8H2,1-4H3 1144.0;1044.0;796.0;896.0;796.0 2 107.0499:[C]1=[C]C(C(=[C][C])[C]1)=O;221.1134:[C]([C])[C]C(=O)O[C][C]C([C])=[C]C([C]=[C][C])=O;276.0979:[C]1=[C]C(C2=C([C])[C][C]([C]3[C]([C])C(=O)O[C]3[C]12)O[C]=O)=O;277.1054:[C]1=[C]C(C2=C([C])[C][C]([C]3[C]([C])C(=O)O[C]3[C]12)O[C]=O)=O;301.0968:[C]([C])C(=O)O[C]1[C]C([C])=C2C([C]=[C][C]2[C]3[C]1[C]([C])C(=O)O3)=O 332.162373868 CNP0278578 C19H24O5 107.0499:[C7H5O+H]+H+;221.1134:[C13H17O3]+;276.0979:[C15H14O5+H]+H+;277.1054:[C15H14O5+2H]+H+;301.0968:[C17H18O5-H]+ UHFFFAOYSA DUNHHJIMSHSKLR 219.9363449547655 107.0499_182.7;221.1134_104.8;276.0979_102.3;277.1054_999.0;301.0968_117.0 5 9 794 794_CNP0278578 0.8622911229006625 0.7025315840789162 InChI=1S/C19H24O5/c1-10(2)16(20)23-15-14-11(3)8-21-12(14)7-19-13(24-19)5-6-18(9-22-18)17(15,19)4/h8,10,13,15H,5-7,9H2,1-4H3 1056.0;1156.0;796.0;896.0;796.0 2 107.0499:c1([C])[c]oc([C])c1[C];221.1134:[C][C][C]1C2([C]c3c(c([C])[c]o3)[C]([C]2[C])[O])O1;276.0979:[C]1[C][C]2C3([C]c4c([c][c]o4)[C](C3([C])C15[C]O5)O[C]=O)O2;277.1054:[C]1[C][C]2C3([C]c4c([c][c]o4)[C](C3([C])C15[C]O5)O[C]=O)O2;301.0968:[C]1[C][C]2C3([C]c4c(c([C])[c]o4)[C](C3([C])C15[C]O5)OC([C])=O)O2 332.16237386800003 CNP0156305 C19H24O5 107.0499:[C7H7O]+;221.1134:[C13H15O3+H]+H+;276.0979:[C15H14O5+H]+H+;277.1054:[C15H14O5+2H]+H+;301.0968:[C17H18O5-H]+ UHFFFAOYSA RFSNMFBYOUHKNE 219.2890322062332 107.0499_182.7;221.1134_104.8;276.0979_102.3;277.1054_999.0;301.0968_117.0 5 9 794 794_CNP0156305 0.8168800206986564 0.7008304424605899 InChI=1S/C19H24O5/c1-6-22-17(20)10-8-15-12(4)14-7-9-16(23-11(2)3)13(5)18(14)24-19(15)21/h7,9,11H,6,8,10H2,1-5H3 1168.0;1060.0;808.0;908.0;796.0 2 107.0499:[c]1[c][c][c]c([C])c1[O];221.1134:[c]1[c]c([c][C])c(c([C])c1O[C]([C])[C])oc=O;276.0979:[c]1[c]c2c([C])c([C][C]C(=O)O[C])c(=O)oc2c([C])c1[O];277.1054:[c]1[c]c2c([C])c([C][C]C(=O)O[C])c(=O)oc2c([C])c1[O];301.0968:[c]1[c]c2c([C])c([C][C]C(=O)O[C])c(=O)oc2c([C])c1O[C][C] 332.162373868 CNP0178199 C19H24O5 107.0499:[C7H5O+H]+H+;221.1134:[C13H15O3+H]+H+;276.0979:[C15H14O5+H]+H+;277.1054:[C15H14O5+2H]+H+;301.0968:[C17H18O5-H]+ UHFFFAOYSA YSDOQNSGXBNLAX 218.75803586730325 107.0499_182.7;221.1134_104.8;276.0979_102.3;277.1054_999.0;301.0968_117.0 5 9 794 794_CNP0178199 0.8055360371235523 0.7008304424605899 InChI=1S/C19H24O5/c1-5-11-23-16-9-7-14-12(3)15(8-10-17(20)22-6-2)19(21)24-18(14)13(16)4/h7,9H,5-6,8,10-11H2,1-4H3 1168.0;1060.0;808.0;908.0;796.0 2 107.0499:[c]1[c][c][c]c([C])c1[O];221.1134:[C]([C])[C]Oc1[c][c]c([c][C])c(c1[C])oc=O;276.0979:[c]1[c]c2c([C])c([C][C]C(=O)O[C])c(=O)oc2c([C])c1[O];277.1054:[c]1[c]c2c([C])c([C][C]C(=O)O[C])c(=O)oc2c([C])c1[O];301.0968:[c]1[c]c2c([C])c([C][C]C(=O)O[C])c(=O)oc2c([C])c1O[C][C] 332.162373868 CNP0361528 C19H24O5 107.0499:[C7H5O+H]+H+;221.1134:[C13H15O3+H]+H+;276.0979:[C15H14O5+H]+H+;277.1054:[C15H14O5+2H]+H+;301.0968:[C17H18O5-H]+ UHFFFAOYSA DTBFITSNCALZTL 218.75803586730325 107.0499_182.7;221.1134_104.8;276.0979_102.3;277.1054_999.0;301.0968_117.0 5 9 794 794_CNP0361528 0.8049246233039321 0.6974995196950348 InChI=1S/C19H24O5/c1-9(2)14-12-10(8-11(20)23-14)18(3)6-5-7-19(4)16(18)15(13(12)21)24-17(19)22/h8-9,13,15-16,21H,5-7H2,1-4H3 1504.0;1224.0;796.0;896.0;796.0 2 107.0499:[C]([C])[C]([C])[c][c]c=O;221.1134:[C]1[C][C]C2([C])[C]3[C]([C]([c][c]C13[C])[O])OC2=O;276.0979:[C]1[C][C]C2([C])[C]3[C]([C](c4c([c]c(=O)o[c]4)[C]13)[O])OC2=O;277.1054:[C]1[C][C]C2([C])[C]3[C]([C](c4c([c]c(=O)o[c]4)[C]13)[O])OC2=O;301.0968:[C]1[C][C]C2([C])[C]3[C]([C](c4c([c]c(=O)oc4[C])C13[C])[O])OC2=O 332.16237386800003 CNP0157299 C19H24O5 107.0499:[C7H8O-H]+;221.1134:[C13H16O3]+H+;276.0979:[C15H14O5+H]+H+;277.1054:[C15H14O5+2H]+H+;301.0968:[C17H18O5-H]+ UHFFFAOYSA STSHDWQMENTAMD 217.7183177305451 107.0499_182.7;221.1134_104.8;276.0979_102.3;277.1054_999.0;301.0968_117.0 5 9 794 794_CNP0157299 0.813126114385359 0.6934671992280368 InChI=1S/C19H24O5/c1-18-8-5-9-19(2,17(22)24-4)15(18)14(16(21)23-3)12-10-11(20)6-7-13(12)18/h6-7,10,14-15,20H,5,8-9H2,1-4H3 1144.0;1592.0;2384.0;1044.0;1144.0;796.0 2 107.0499:[c]1[c]c([c]c([c]1)[C])[O];221.1134:[c]1[c]c([c][c]c1[C]([C])[C][C]([C])C(=O)O[C])[O];255.1547:[C]1[C][C]C([C])([C]([C]([c])C(=O)O[C])[C]1[C])C(=O)O[C];276.0979:[c]1[c]c([c]c2c1[C][C]([C]2C(=O)O[C])[C]([C])C(=O)O[C])[O];277.1054:[c]1[c]c([c]c2c1[C][C]([C]2C(=O)O[C])[C]([C])C(=O)O[C])[O];301.0968:[c]1[c]c([c]c2c1[C]3[C][C][C][C]([C]3[C]2C(=O)O[C])C(=O)O[C])[O] 332.162373868 CNP0338351 C19H24O5 107.0499:[C7H5O+H]+H+;221.1134:[C13H14O3+2H]+H+;255.1547:[C14H20O4+2H]+H+;276.0979:[C15H15O5]+H+;277.1054:[C15H15O5+H]+H+;301.0968:[C17H18O5-H]+ UHFFFAOYSA VJDDCXXFBNOYOB 216.45966449303592 107.0499_182.7;221.1134_104.8;255.1547_102.3;276.0979_102.3;277.1054_999.0;301.0968_117.0 6 9 794 794_CNP0338351 0.8163651956880257 0.6844017251491419 InChI=1S/C15H20N6O3/c22-13-11(2-1-3-19-13)20-14(23)12-8-21(5-4-18-12)15(24)10-6-16-9-17-7-10/h6-7,9,11-12,18H,1-5,8H2,(H,19,22)(H,20,23) 1453.0;613.0;448.0;961.0;961.0 2 107.0499:c1([c]n[c]n[c]1)[C][N];221.1134:[C]1[C][N][C]([C]N1C(c2[c]n[c]n[c]2)=O)[C][O];255.1547:[C]1[C][C]N=C([C]1N=C([C]2[C]N([C][C][N]2)[C]=O)[O])[O];276.0979:[C]1[C][N][C]([C]N1C(c2[c]n[c]n[c]2)=O)C(=N[C][C][O])[O];277.1054:[C]1[C][N][C]([C]N1C(c2[c]n[c]n[c]2)=O)C(=N[C][C][O])[O] 332.1596885 CNP0199932 C15H20N6O3 107.0499:[C5H3N3+H]+H+;221.1134:[C10H12N4O2]+H+;255.1547:[C11H17N4O3+H]+H+;276.0979:[C12H14N5O3]+;277.1054:[C12H14N5O3]+H+ UHFFFAOYSA LWQQCBGHLAHEPF 213.62995678692909 107.0499_182.7;221.1134_104.8;255.1547_102.3;276.0979_102.3;277.1054_999.0 5 9 794 794_CNP0199932 0.7901449752518305 0.6761048015177555 InChI=1S/C19H24O5/c1-9(2)18(21)23-8-12-5-6-13-10(3)19(22)24-17(13)16-11(4)15(20)7-14(12)16/h9,13,15-17,20H,3-8H2,1-2H3 1044.0;796.0;960.0;1060.0;796.0 2 107.0499:C1(=[C])[C]([C]C(=[C])[C]1)[O];221.1134:[C]([C])([C])C(=O)O[C]C([C])=C1[C][C](C(=[C])[C]1)[O];276.0979:[C]1[C]C([C]O[C]=O)=C2[C][C](C(=[C])[C]2[C]3[C]1[C]C(=O)O3)[O];277.1054:[C]1[C]C([C]O[C]=O)=C2[C][C](C(=[C])[C]2[C]3[C]1[C]C(=O)O3)[O];301.0968:[C]1[C]C([C]OC([C])=O)=C2[C][C](C(=[C])[C]2[C]3[C]1C(=[C])C(=O)O3)[O] 332.16237386800003 CNP0296790 C19H24O5 107.0499:[C7H7O]+;221.1134:[C13H18O3-H]+;276.0979:[C15H15O5]+H+;277.1054:[C15H15O5+H]+H+;301.0968:[C17H18O5-H]+ UHFFFAOYSA INJHISWMTROACX 211.04014531845087 107.0499_182.7;221.1134_104.8;276.0979_102.3;277.1054_999.0;301.0968_117.0 5 9 794 794_CNP0296790 0.8590408097536969 0.6652246999773616 InChI=1S/C19H24O5/c1-12(2)18(21)23-11-14-5-4-6-15(10-20)9-17-16(8-7-14)13(3)19(22)24-17/h6-7,16-17,20H,1,3-5,8-11H2,2H3 1244.0;796.0;1060.0;960.0;1160.0 2 107.0499:[C]([C][C]=[C][C][O])[C]=[C];221.1134:[C]([C][C]=C([C])[C][O])C(=[C])[C]OC(C(=[C])[C])=O;276.0979:[C]1[C][C]=C([C][C]2[C]([C][C]=C1[C]O[C]=O)[C]C(=O)O2)[C][O];277.1054:[C]1[C][C]=C([C][C]2[C]([C][C]=C1[C]O[C]=O)[C]C(=O)O2)[C][O];301.0968:[C]1[C][C]=C([C][C]2[C]([C][C]=C1[C]OC([C])=O)C(=[C])C(=O)O2)[C][O] 332.162373868 CNP0217602 C19H24O5 107.0499:[C7H9O-2H]+;221.1134:[C13H18O3-H]+;276.0979:[C15H17O5-H]+;277.1054:[C15H17O5]+;301.0968:[C17H19O5-2H]+ UHFFFAOYSA JLXDFAXJYYJYLO 207.6440176692909 107.0499_182.7;221.1134_104.8;276.0979_102.3;277.1054_999.0;301.0968_117.0 5 9 794 794_CNP0217602 0.8472052519790504 0.6652246999773616 InChI=1S/C19H24O5/c1-12(2)18(21)23-11-14-5-4-6-15(10-20)9-17-16(8-7-14)13(3)19(22)24-17/h5,9,16-17,20H,1,3-4,6-8,10-11H2,2H3 1244.0;796.0;1060.0;960.0;1160.0 2 107.0499:[C]([C][C]C(=[C])[C][O])=[C];221.1134:[C]([C][C]C(=[C])[C][O])=C([C])[C]OC(C(=[C])[C])=O;276.0979:[C]=1[C][C]C(=[C][C]2[C]([C][C]C1[C]O[C]=O)[C]C(=O)O2)[C][O];277.1054:[C]=1[C][C]C(=[C][C]2[C]([C][C]C1[C]O[C]=O)[C]C(=O)O2)[C][O];301.0968:[C]=1[C][C]C(=[C][C]2[C]([C][C]C1[C]OC([C])=O)C(=[C])C(=O)O2)[C][O] 332.162373868 CNP0242361 C19H24O5 107.0499:[C7H9O-2H]+;221.1134:[C13H18O3-H]+;276.0979:[C15H17O5-H]+;277.1054:[C15H17O5]+;301.0968:[C17H19O5-2H]+ UHFFFAOYSA NZZTWFCZLOGSOZ 207.6440176692909 107.0499_182.7;221.1134_104.8;276.0979_102.3;277.1054_999.0;301.0968_117.0 5 9 794 794_CNP0242361 0.8435301268166895 0.6569870860098342 InChI=1S/C19H24O5/c1-9-11-7-10-5-6-14-18(2,3)16(21)24-17(22)19(14,4)12(10)8-13(11)23-15(9)20/h7,12-14,17,22H,5-6,8H2,1-4H3 1404.0;796.0;1044.0;1144.0;796.0 2 107.0499:C([C])(=[C][C]=[C][C])[C]=O;221.1134:[C]1[C]C(=[C])[C]C2([C])[C]1C([C])([C])C(=O)O[C]2[O];276.0979:[C]1[C]C2=[C]C3=[C]C(=O)O[C]3[C][C]2C([C])([C]1)[C]([O])O[C]=O;277.1054:[C]1[C]C2=[C]C3=[C]C(=O)O[C]3[C][C]2C([C])([C]1)[C]([O])O[C]=O;301.0968:[C]1[C]C2=[C]C3=[C]C(=O)O[C]3[C][C]2C4([C])[C]1[C]([C])C(=O)O[C]4[O] 332.16237386800003 CNP0308135 C19H24O5 107.0499:[C7H6O]+H+;221.1134:[C13H18O3-H]+;276.0979:[C15H15O5]+H+;277.1054:[C15H15O5+H]+H+;301.0968:[C17H18O5-H]+ UHFFFAOYSA HCIBZVFRFNDABN 205.07271918881625 107.0499_182.7;221.1134_104.8;276.0979_102.3;277.1054_999.0;301.0968_117.0 5 9 794 794_CNP0308135 0.8475832665436248 0.6478069843955705 InChI=1S/C19H24O5/c1-9-6-14(13(5)20)17(22)15-7-10(2)19(24-18(9)15)12(4)16(21)8-11(3)23-19/h6,10-12,22H,7-8H2,1-5H3 1156.0;1144.0;1044.0;1144.0;796.0 2 107.0499:c1([C])[c][c]c([c][c]1)[O];221.1134:c1([C])[c][c]c(c2[C][C]([C])[C](O[C][C])Oc12)[O];276.0979:[c]1[c]c(C([C])=O)c([c]c1O[C]2[C]([C])C([C][C]([C])O2)=O)[O];277.1054:[c]1[c]c(C([C])=O)c([c]c1O[C]2[C]([C])C([C][C]([C])O2)=O)[O];301.0968:[c]1[c]c(C([C])=O)c(c2[C][C]C3([C]([C])C([C][C]([C])O3)=O)Oc12)[O] 332.162373868 CNP0353941 C19H24O5 107.0499:[C7H5O+H]+H+;221.1134:[C13H15O3+H]+H+;276.0979:[C15H15O5]+H+;277.1054:[C15H15O5+H]+H+;301.0968:[C17H18O5-H]+ UHFFFAOYSA MPAXYIAYBXQBDW 202.2072315094457 107.0499_182.7;221.1134_104.8;276.0979_102.3;277.1054_999.0;301.0968_117.0 5 9 794 794_CNP0353941 0.793691745133032 0.6396481743519614 InChI=1S/C19H24O5/c1-17-10-7-11-18(2,15(20)23-3)14(17)19(22,16(21)24-4)13-9-6-5-8-12(13)17/h5-6,8-9,14,22H,7,10-11H2,1-4H3 1144.0;1572.0;1044.0;1144.0;796.0 2 107.0499:[c]1[c][c][c]c([c]1)[C][O];221.1134:[C]1[C][C][C]([C])[C]2C1([C])[c][c]C2(C(=O)O[C])[O];276.0979:[c]1[c][c]c2c([c]1)C([C]([C]2)[C]([C])C(=O)O[C])(C(=O)O[C])[O];277.1054:[c]1[c][c]c2c([c]1)C([C]([C]2)[C]([C])C(=O)O[C])(C(=O)O[C])[O];301.0968:[c]1[c][c]c2c([c]1)C([C]3[C]2[C][C][C][C]3C(=O)O[C])(C(=O)O[C])[O] 332.162373868 CNP0178080 C19H24O5 107.0499:[C7H5O+H]+H+;221.1134:[C13H17O3]+;276.0979:[C15H15O5]+H+;277.1054:[C15H15O5+H]+H+;301.0968:[C17H18O5-H]+ UHFFFAOYSA WPVIERSTJRJSID 199.66053097816177 107.0499_182.7;221.1134_104.8;276.0979_102.3;277.1054_999.0;301.0968_117.0 5 9 794 794_CNP0178080 0.7945028669564649 0.6324647163412694 InChI=1S/C19H24O5/c1-11-7-15(21)17-12(9-20)3-2-4-14(17)19(11)8-16(24-18(19)22)13-5-6-23-10-13/h5-6,10-11,14-16,20-21H,2-4,7-9H2,1H3 1244.0;808.0;1044.0;1144.0;1244.0 2 107.0499:[C]1[C][C][C]C(=[C]1)[C][O];221.1134:[C]1[C][C][C]2C(=C1[C][O])[C]([C][C]([C])[C]2[C]=O)[O];276.0979:[c]1[c]c([c]o1)[C]2[C]C3([C][C][C](C(=[C][C][O])[C]3)[O])C(=O)O2;277.1054:[c]1[c]c([c]o1)[C]2[C]C3([C][C][C](C(=[C][C][O])[C]3)[O])C(=O)O2;301.0968:[C]1[C][C][C](C(=C1[C][O])[C][O])C2([C][C](c3[c][c]o[c]3)OC2=O)[C] 332.162373868 CNP0229518 C19H24O5 107.0499:[C7H9O-2H]+;221.1134:[C13H18O3-H]+;276.0979:[C15H15O5]+H+;277.1054:[C15H15O5+H]+H+;301.0968:[C17H19O5-2H]+ UHFFFAOYSA NQFQJZXPCAHOPD 197.4182779738017 107.0499_182.7;221.1134_104.8;276.0979_102.3;277.1054_999.0;301.0968_117.0 5 9 794 794_CNP0229518 0.7917398331569369 0.6304525853715759 InChI=1S/C19H24O5/c1-9-7-19-8-10(9)3-5-12(19)11-4-6-13(20)18(2,17(23)24)14(11)15(19)16(21)22/h4,10,12-15,20H,1,3,5-8H2,2H3,(H,21,22)(H,23,24) 1144.0;1492.0;1144.0;1044.0;1160.0 2 107.0499:[C]1[C]=[C][C][C]([C])[C]1[O];221.1134:[C]([C][C][C])[C]C1=[C][C][C](C([C])([C]1)C(=O)[O])[O];276.0979:[C]1[C][C][C][C]2[C]1C3=[C][C][C]([C]([C]3[C]2C(=O)[O])C(=O)[O])[O];277.1054:[C]1[C][C][C][C]2[C]1C3=[C][C][C]([C]([C]3[C]2C(=O)[O])C(=O)[O])[O];301.0968:[C]1[C][C]2[C]C3([C][C]2)[C]1C4=[C][C][C]([C]([C]4[C]3C(=O)[O])C(=O)[O])[O] 332.16237386800003 CNP0129206 C19H24O5 107.0499:[C7H8O-H]+;221.1134:[C13H18O3-H]+;276.0979:[C15H17O5-H]+;277.1054:[C15H17O5]+;301.0968:[C17H19O5-2H]+ UHFFFAOYSA WFTRKYGVESACJS 196.79020905417477 107.0499_182.7;221.1134_104.8;276.0979_102.3;277.1054_999.0;301.0968_117.0 5 9 794 794_CNP0129206 0.7933055058013893 0.6278023113088396 InChI=1S/C19H24O5/c1-9-7-19-8-10(9)3-5-12(19)11-4-6-13(20)18(2,17(23)24)14(11)15(19)16(21)22/h10,13-15,20H,1,3-8H2,2H3,(H,21,22)(H,23,24) 1508.0;1492.0;1144.0;1044.0;1160.0 2 107.0499:[C]1[C][C][C][C]([C])[C]1[O];221.1134:[C]([C][C][C])[C]=C1[C][C][C](C([C])([C]1)C(=O)[O])[O];276.0979:[C]1[C][C][C][C]2C1=C3[C][C][C]([C]([C]3[C]2C(=O)[O])C(=O)[O])[O];277.1054:[C]1[C][C][C][C]2C1=C3[C][C][C]([C]([C]3[C]2C(=O)[O])C(=O)[O])[O];301.0968:[C]1[C][C]2[C]C3([C][C]2)C1=C4[C][C][C]([C]([C]4[C]3C(=O)[O])C(=O)[O])[O] 332.1623738679999 CNP0188264 C19H24O5 107.0499:[C7H9O-2H]+;221.1134:[C13H18O3-H]+;276.0979:[C15H17O5-H]+;277.1054:[C15H17O5]+;301.0968:[C17H19O5-2H]+ UHFFFAOYSA KKOLHCLGLLZFLD 195.9629494014138 107.0499_182.7;221.1134_104.8;276.0979_102.3;277.1054_999.0;301.0968_117.0 5 9 794 794_CNP0188264 0.7933246522711236 0.6232140628549281 InChI=1S/C19H24O5/c1-10-7-8-11(2)16-14(10)9-15(19(5,6)24-13(4)21)18(17(16)22)23-12(3)20/h7-8,15,18H,9H2,1-6H3 1920.0;1584.0;2384.0;1672.0;1572.0;796.0 2 107.0499:c([C])([c])c([c][C])[C]=O;221.1134:[c]([C])c1[C][C]([C]C([c]1)=O)C([C])([C])OC([C])=O;255.1547:c([C])([c])[c][C][C]([C]OC([C])=O)C([C])([C])OC([C])=O;276.0979:[c]([c])c1[c][C][C]([C](C1=O)OC([C])=O)C([C])([C])OC([C])=O;277.1054:[c]([c])c1[c][C][C]([C](C1=O)OC([C])=O)C([C])([C])OC([C])=O;301.0968:[c]1[c][c]c2[C][C]([C](C(c2[c]1)=O)OC([C])=O)C([C])([C])OC([C])=O 332.16237386800003 CNP0080597 C19H24O5 107.0499:[C7H6O]+H+;221.1134:[C13H16O3]+H+;255.1547:[C14H20O4+2H]+H+;276.0979:[C15H17O5-H]+;277.1054:[C15H17O5]+;301.0968:[C17H18O5-H]+ UHFFFAOYSA QPOJFDQWIYAUAI 194.5307681503756 107.0499_182.7;221.1134_104.8;255.1547_102.3;276.0979_102.3;277.1054_999.0;301.0968_117.0 6 9 794 794_CNP0080597 0.7899377222345356 0.6185304908268605 InChI=1S/C19H24O5/c1-9-10-4-5-11-18(8-10,14(9)20)12(15(21)22)13-17(2)6-3-7-19(11,13)24-16(17)23/h10-14,20H,1,3-8H2,2H3,(H,21,22) 1492.0;1392.0;1044.0;1144.0;1160.0 2 107.0499:C1(=[C])[C][C][C]([C])[C]1[O];221.1134:[C]1[C][C]2[C][C]([C]1[C]([C][C])O[C]=O)[C](C2=[C])[O];276.0979:[C]1[C][C]2[C]C3([C]1[C]4[C]([C]3C(=O)[O])[C]C(=O)O4)[C](C2=[C])[O];277.1054:[C]1[C][C]2[C]C3([C]1[C]4[C]([C]3C(=O)[O])[C]C(=O)O4)[C](C2=[C])[O];301.0968:[C]1[C][C]2[C]C3([C]1C45[C][C][C][C]([C]4[C]3C(=O)[O])C(=O)O5)[C]([C]2)[O] 332.162373868 CNP0197152 C19H24O5 107.0499:[C7H8O-H]+;221.1134:[C13H16O3]+H+;276.0979:[C15H15O5]+H+;277.1054:[C15H15O5+H]+H+;301.0968:[C17H19O5-2H]+ UHFFFAOYSA MBNDVMTZEKAWKP 193.068832487156 107.0499_182.7;221.1134_104.8;276.0979_102.3;277.1054_999.0;301.0968_117.0 5 9 794 794_CNP0197152 0.8297826993319846 0.6143113466894673 InChI=1S/C19H24O5/c1-9-7-18-8-10(9)6-11(20)13(18)19-5-3-4-17(2,16(23)24-19)14(19)12(18)15(21)22/h10-14,20H,1,3-8H2,2H3,(H,21,22) 1392.0;1044.0;1044.0;1160.0 2 221.1134:[C]([C])[C]([C]1[C]([C][C]2[C][C]1[C]C2=[C])[O])O[C]=O;276.0979:C1(=[C])[C]C23[C][C]1[C][C]([C]2[C]4[C]([C]3C(=O)[O])[C]C(=O)O4)[O];277.1054:[C]1[C][C]C23[C]4[C]([C][C][C][C]4[C]([C]3[C]1C(=O)O2)C(=O)[O])[O];301.0968:[C]1[C][C]C23[C]4[C]([C][C]5[C]C4([C][C]5)[C]([C]3[C]1C(=O)O2)C(=O)[O])[O] 332.16237386800003 CNP0127567 C19H24O5 221.1134:[C13H16O3]+H+;276.0979:[C15H15O5]+H+;277.1054:[C15H17O5]+;301.0968:[C17H19O5-2H]+ UHFFFAOYSA QFNOXIVRVOZOPN 191.75186389016315 221.1134_104.8;276.0979_102.3;277.1054_999.0;301.0968_117.0 4 9 794 794_CNP0127567 0.8370088385275852 0.6104294415113081 InChI=1S/C19H24O5/c1-9-5-18-6-10(9)3-4-12(18)19-8-11(20)7-17(2,16(23)24-19)14(19)13(18)15(21)22/h10-14,20H,1,3-8H2,2H3,(H,21,22) 1392.0;1144.0;1044.0;1160.0 2 221.1134:[C]1[C][C]2[C][C]([C]C2=[C])[C]1[C]([C][C][O])O[C]=O;276.0979:[C]1[C][C][C][C]2[C]1C34[C][C]([C][C]([C]3[C]2C(=O)[O])C(=O)O4)[O];277.1054:[C]1[C][C][C][C]2[C]1C34[C][C]([C][C]([C]3[C]2C(=O)[O])C(=O)O4)[O];301.0968:[C]1[C][C]2[C]C3([C][C]2)[C]1C45[C][C]([C][C]([C]4[C]3C(=O)[O])C(=O)O5)[O] 332.16237386800003 CNP0221013 C19H24O5 221.1134:[C13H16O3]+H+;276.0979:[C15H17O5-H]+;277.1054:[C15H17O5]+;301.0968:[C17H19O5-2H]+ UHFFFAOYSA HHDWSDSMWJQURA 190.5401614572384 221.1134_104.8;276.0979_102.3;277.1054_999.0;301.0968_117.0 4 9 794 794_CNP0221013 0.8368913734979757 0.6068806046396015 InChI=1S/C19H24O5/c1-11-16(22)14(21)7-17(2)15-4-3-12-8-24-9-13(12)18(15,10-20)5-6-19(11,17)23/h8-9,15,20,22-23H,3-7,10H2,1-2H3 1392.0;1044.0;1392.0;1392.0;796.0 2 107.0499:[C]([C]c1[c]o[c][c]1)[C];221.1134:[C]1[C][C][C]([C])C2([C])[C]C(C(=C([C])C12[O])[O])=O;276.0979:C1([C])=C(C([C]C([C])([C][C]([C][O])c2[c]o[c][c]2)[C]1[O])=O)[O];277.1054:C1([C])=C(C([C]C([C])([C][C]([C][O])c2[c]o[c][c]2)[C]1[O])=O)[O];301.0968:[C]1[C]c2[c]o[c]c2C3([C][C]C4([C]=C(C([C][C]4[C]13)=O)[O])[O])[C][O] 332.162373868 CNP0079033 C19H24O5 107.0499:[C7H7O]+;221.1134:[C13H16O3]+H+;276.0979:[C15H16O5]+;277.1054:[C15H16O5]+H+;301.0968:[C17H18O5-H]+ UHFFFAOYSA YJYCGDAWLMWZRS 189.43242335593345 107.0499_182.7;221.1134_104.8;276.0979_102.3;277.1054_999.0;301.0968_117.0 5 9 794 794_CNP0079033 0.7653709287640705 0.5880547790348836 InChI=1S/C19H24O5/c1-11-5-13(20)8-15(6-11)24-17-9-14(21)7-12(2)16(17)10-18(22)19(3,4)23/h5-9,18,20-23H,10H2,1-4H3 360.0;1684.0;1672.0;1572.0;796.0 2 107.0499:c1([C])[c]c([c][c][c]1)[O];221.1134:c1([C])[c][c][c]c(c1[C][C](C([C])([C])[O])[O])O[c];276.0979:[c]1[c]c([c]c([c]1)Oc([c][c][O])[c][C][C](C([C])([C])[O])[O])[O];277.1054:[c]1[c]c([c]c([c]1)Oc([c][c][O])[c][C][C](C([C])([C])[O])[O])[O];301.0968:[c]1[c]c([c]c([c]1)Oc2[c]c([c][c]c2[C][C](C([C])([C])[O])[O])[O])[O] 332.16237386800003 CNP0126832 C19H24O5 107.0499:[C7H7O]+;221.1134:[C13H15O3+H]+H+;276.0979:[C15H17O5-H]+;277.1054:[C15H17O5]+;301.0968:[C17H18O5-H]+ UHFFFAOYSA AZIWXFFUSGNPTA 183.55610808285644 107.0499_182.7;221.1134_104.8;276.0979_102.3;277.1054_999.0;301.0968_117.0 5 9 794 794_CNP0126832 0.7458324205709155 0.5880547790348836 InChI=1S/C19H24O5/c1-11-5-13(20)8-14(6-11)24-15-7-12(2)16(17(21)9-15)10-18(22)19(3,4)23/h5-9,18,20-23H,10H2,1-4H3 360.0;1684.0;1672.0;1572.0;796.0 2 107.0499:c1([C])[c]c([c][c][c]1)[O];221.1134:c1([C])[c]c([c][c]c1[C][C](C([C])([C])[O])[O])O[c];276.0979:[c]1[c]c([c]c([c]1)O[c][c]c([c][C][C](C([C])([C])[O])[O])[O])[O];277.1054:[c]1[c]c([c]c([c]1)O[c][c]c([c][C][C](C([C])([C])[O])[O])[O])[O];301.0968:[c]1[c]c([c]c([c]1)Oc2[c][c]c([C][C](C([C])([C])[O])[O])c([c]2)[O])[O] 332.16237386800003 CNP0288502 C19H24O5 107.0499:[C7H7O]+;221.1134:[C13H15O3+H]+H+;276.0979:[C15H17O5-H]+;277.1054:[C15H17O5]+;301.0968:[C17H18O5-H]+ UHFFFAOYSA FLLRZSQAKUHACV 183.55610808285644 107.0499_182.7;221.1134_104.8;276.0979_102.3;277.1054_999.0;301.0968_117.0 5 9 794 794_CNP0288502 0.7475827636767546 0.5798404028645715 InChI=1S/C15H20N6O3/c1-20(2)9-4-3-5-10(6-9)24-15-17-18-19-21(15)12-8-23-13-11(16)7-22-14(12)13/h3-6,11-14H,7-8,16H2,1-2H3 1731.0;1113.0;1213.0;710.0 2 107.0499:[c]1[c][c]c([c][c]1)O[c];276.0979:[c]1[c][c]c([c][c]1)Oc2nnnn2[C]3[C]O[C]([C][N])[C]3[O];277.1054:[c]1[c][c]c([c][c]1)Oc2nnnn2[C]3[C]O[C]([C][N])[C]3[O];301.0968:[c]1[c][c]c([c]c1[N])Oc2nnnn2[C]3[C]O[C]4[C]([C]O[C]34)[N] 332.1596885 CNP0108707 C15H20N6O3 107.0499:[C7H4O+2H]+H+;276.0979:[C12H12N5O3+H]+H+;277.1054:[C12H12N5O3+2H]+H+;301.0968:[C13H14N6O3-H]+ UHFFFAOYSA YXUGJOAWRMPQDZ 180.9920630756453 107.0499_182.7;276.0979_102.3;277.1054_999.0;301.0968_117.0 4 9 794 794_CNP0108707 0.7467441249728839 0.5796757299358275 InChI=1S/C14H24N2O7/c1-5-4-6(17)14(20)13(21-5)22-12-10(19)7(15-2)9(18)8(16-3)11(12)23-14/h5,7-13,15-16,18-20H,4H2,1-3H3 1013.0;1113.0;710.0 2 276.0979:[C]1([C]([C]([C]2[C]([C]1[N][C])OC([C]=O)([C]([O])O2)[O])[O])[N])[O];277.1054:[C]1([C]([C]([C]2[C]([C]1[N][C])OC([C]=O)([C]([O])O2)[O])[O])[N])[O];301.0968:[C]1([C])[C]C(C2([C](O1)O[C]3[C]([C]([C]([C]([C]3O2)[N])[O])[N])[O])[O])=O 332.158351108 CNP0244738 C14H24N2O7 276.0979:[C10H15N2O7]+H+;277.1054:[C10H15N2O7+H]+H+;301.0968:[C12H18N2O7-H]+ UHFFFAOYSA UNFWWIHTNXNPBV 180.9406618746272 276.0979_102.3;277.1054_999.0;301.0968_117.0 3 9 794 794_CNP0244738 0.8356824672584267 0.5694900564956998 InChI=1S/C19H24O5/c1-10-8-16-17(9-24-14(5)21)12(3)19(22)18(16)11(2)15(10)6-7-23-13(4)20/h8,12,17H,6-7,9H2,1-5H3 1572.0;1672.0;1672.0;1572.0;796.0 2 107.0499:[C]1([C])[C]c([c])[c]C1=O;221.1134:c([C])([c][C])c1[c][C]([C]OC([C])=O)[C]([C])C1=O;276.0979:[C]([C][c][c]c1[c][C]([C]OC([C])=O)[C]([C])C1=O)OC([C])=O;277.1054:[C]([C][c][c]c1[c][C]([C]OC([C])=O)[C]([C])C1=O)OC([C])=O;301.0968:[C]([C]c1[c][c]c2[C]([C]OC([C])=O)[C]([C])C(c2[c]1)=O)OC([C])=O 332.16237386800003 CNP0182248 C19H24O5 107.0499:[C7H6O]+H+;221.1134:[C13H15O3+H]+H+;276.0979:[C15H17O5-H]+;277.1054:[C15H17O5]+;301.0968:[C17H18O5-H]+ UHFFFAOYSA WSHLEEWMSDUHPM 177.7612938267368 107.0499_182.7;221.1134_104.8;276.0979_102.3;277.1054_999.0;301.0968_117.0 5 9 794 794_CNP0182248 0.7543693612505304 0.5665794166891445 InChI=1S/C26H20/c1-25(2)17-9-5-7-15-11-12-16-8-6-10-18-22(16)24-20(26(18,3)4)14-13-19(25)23(24)21(15)17/h5-10,13-14H,1-4H3 1044.0;1144.0;796.0 2 276.0979:[c]1[c][c]c2c-3c1C#Cc4[c][c][c][c]c4-c5[c][c][c]c(c35)[C]2[C];277.1054:[c]1[c][c]c2c-3c1C#Cc4[c][c][c][c]c4-c5[c][c][c]c(c35)[C]2[C];301.0968:[c]1[c][c]c2c-3c1C#Cc4[c][c][c]c5c4-c6c([c][c]c(c36)[C]2)C5([C])[C] 332.15650064 CNP0232524 C26H20 276.0979:[C22H11]+H+;277.1054:[C22H11+H]+H+;301.0968:[C24H14-H]+ UHFFFAOYSA CRQYINKIHOMQST 176.852763305483 276.0979_102.3;277.1054_999.0;301.0968_117.0 3 9 794 794_CNP0232524 0.7320265257842333 0.5505004101363499 InChI=1S/C19H24O5/c1-21-14(11-10-13-8-6-5-7-9-13)17-15(22-2)12-16(23-3)19(24-4)18(17)20/h5-9,12,14,20H,10-11H2,1-4H3 2648.0;1784.0;1784.0;1684.0;820.0 2 107.0499:[C]([C][c][c])[C]([c])O[C];221.1134:[c]1[c][c][c]c([c]1)[C][C][C](c([c]O[C])[c][O])[O];276.0979:[c]([c])[c][C][C][C](c1c([c]c(c(c1[O])O[C])O[C])O[C])[O];277.1054:[c]([c])[c][C][C][C](c1c([c]c(c(c1[O])O[C])O[C])O[C])[O];301.0968:[c]1[c][c][c]c([c]1)[C][C][C](c2c([c]c(c(c2[O])O[C])O[C])[O])[O] 332.16237386800003 CNP0102606 C19H24O5 107.0499:[C7H9O-2H]+;221.1134:[C13H14O3+2H]+H+;276.0979:[C15H18O5-2H]+;277.1054:[C15H18O5-H]+;301.0968:[C17H18O5-H]+ UHFFFAOYSA IDYOBGQLTBGLKO 171.8338433512679 107.0499_182.7;221.1134_104.8;276.0979_102.3;277.1054_999.0;301.0968_117.0 5 9 794 794_CNP0102606 0.7285613648032141 0.5399369543855486 InChI=1S/C20H20N4O/c1-25-17-5-6-18-19(10-17)23-20(22-18)16-7-8-24(13-16)12-15-4-2-3-14(9-15)11-21/h2-6,9-10,16H,7-8,12-13H2,1H3,(H,22,23) 1226.0;2450.0;1784.0;1684.0;1213.0 2 107.0499:[c]1[c]c([c][c][c]1)O[C];255.1547:[c]([c])[c][C]N1[C][C][C]([C]1)[c]nc2[c]c([c][c][c]2)O[C];276.0979:[c]1[c]c([c]c2c1nc([C]3[C][C]N([C][c][c][c]C#N)[C]3)n2)[O];277.1054:[c]1[c]c([c]c2c1nc([C]3[C][C]N([C][c][c][c]C#N)[C]3)n2)[O];301.0968:[c]1[c][c]c([c]c1C#N)[C][N][C][C]([C])c2nc3[c][c]c([c]c3n2)[O] 332.16371126 CNP0137818 C20H20N4O 107.0499:[C7H6O]+H+;255.1547:[C16H18N2O]+H+;276.0979:[C16H14N4O-2H]+;277.1054:[C16H14N4O-H]+;301.0968:[C18H15N4O-2H]+ UHFFFAOYSA NOVKQCMPPSTATN 168.53655389006357 107.0499_182.7;255.1547_102.3;276.0979_102.3;277.1054_999.0;301.0968_117.0 5 9 794 794_CNP0137818 0.7231344280746408 0.5367159732243363 InChI=1S/C20H20N4O/c1-14-3-2-4-18-20(14)23-19-13-25-12-17(24(18)19)11-22-10-16-7-5-15(9-21)6-8-16/h2-8,17,22H,10-13H2,1H3 1629.0;2450.0;1772.0;1672.0;1256.0 2 107.0499:[c]([c][c]C#N)[c][C][N];255.1547:[c]1[c][c]c([c]c1[C])n2[C]([C][N][C]c([c])[c])[C]O[C][c]2;276.0979:[c]1[c]c([c][c]c1[C][N][C][C]2[C]O[C]c3nc([c])[c]n23)C#N;277.1054:[c]1[c]c([c][c]c1[C][N][C][C]2[C]O[C]c3nc([c])[c]n23)C#N;301.0968:[c]1[c][c]c2c([c]1)nc([C][O])n2[C][C][N][C]c3[c][c]c([c][c]3)C#N 332.16371126 CNP0033488 C20H20N4O 107.0499:[C6H5N2+H]+H+;255.1547:[C16H18N2O]+H+;276.0979:[C16H14N4O-2H]+;277.1054:[C16H14N4O-H]+;301.0968:[C18H15N4O-2H]+ UHFFFAOYSA IQXAONAWWFQZRU 167.5311530545655 107.0499_182.7;255.1547_102.3;276.0979_102.3;277.1054_999.0;301.0968_117.0 5 9 794 794_CNP0033488 0.7209830609248656 0.5241309544440682 InChI=1S/C19H24O5/c1-10-12-5-6-19(9-20)13-8-24-17(23)11(13)3-4-15(19)18(12,2)7-14(21)16(10)22/h12,15,20,22H,3-9H2,1-2H3 1492.0;796.0;1492.0;796.0 2 107.0499:[C]1[C][C]=[C][C]([C][O])[C]1;221.1134:[C]1[C][C]2C([C])=C(C([C]C2([C])[C][C]1[C][O])=O)[O];277.1054:[C]([C][C]C([C])=C(C([C])=O)[O])[C]([C][O])C=1[C]OC(C1[C])=O;301.0968:[C]1[C]C2=C([C]OC2=O)C3([C][C][C]4[C]=C(C([C][C]4[C]13)=O)[O])[C][O] 332.162373868 CNP0017926 C19H24O5 107.0499:[C7H8O-H]+;221.1134:[C13H18O3-H]+;277.1054:[C15H18O5-H]+;301.0968:[C17H18O5-H]+ UHFFFAOYSA TYGPDPLFKRMAMF 163.6028505395397 107.0499_182.7;221.1134_104.8;277.1054_999.0;301.0968_117.0 4 9 794 794_CNP0017926 0.7797453241808723 0.5057205498411398 InChI=1S/C20H20N4O/c1-14-2-7-19-18(8-14)23-20-13-25-12-17(24(19)20)11-22-10-16-5-3-15(9-21)4-6-16/h2-8,17,22H,10-13H2,1H3 1629.0;2450.0;2132.0;2032.0;1256.0 2 107.0499:[c]([c][c]C#N)[c][C][N];255.1547:[c]1[c]c([C])[c][c]c1n2[C]([C][N][C]c([c])[c])[C]O[C][c]2;276.0979:[c]1[c]c([c][c]c1[C][N][C][C]n2c([c])c([c])nc2[C][O])C#N;277.1054:[c]1[c]c([c][c]c1[C][N][C][C]n2c([c])c([c])nc2[C][O])C#N;301.0968:[c]1[c]c([c][c]c1[C][N][C][C]n2c3[c][c][c][c]c3nc2[C][O])C#N 332.16371126 CNP0014306 C20H20N4O 107.0499:[C6H5N2+H]+H+;255.1547:[C16H18N2O]+H+;276.0979:[C16H14N4O-2H]+;277.1054:[C16H14N4O-H]+;301.0968:[C18H15N4O-2H]+ UHFFFAOYSA YEJCOWCUOXYOEX 157.85620526494395 107.0499_182.7;255.1547_102.3;276.0979_102.3;277.1054_999.0;301.0968_117.0 5 9 794 794_CNP0014306 0.705851349099272 0.5057205498411398 InChI=1S/C20H20N4O/c1-14-2-7-18-19(8-14)24-17(12-25-13-20(24)23-18)11-22-10-16-5-3-15(9-21)4-6-16/h2-8,17,22H,10-13H2,1H3 1629.0;2450.0;2132.0;2032.0;1256.0 2 107.0499:[c]([c][c]C#N)[c][C][N];255.1547:[c]1[c]c([C])[c]c([c]1)n2[C]([C][N][C]c([c])[c])[C]O[C][c]2;276.0979:[c]1[c]c([c][c]c1[C][N][C][C]n2c([c])c([c])nc2[C][O])C#N;277.1054:[c]1[c]c([c][c]c1[C][N][C][C]n2c([c])c([c])nc2[C][O])C#N;301.0968:[c]1[c]c([c][c]c1[C][N][C][C]n2c3[c][c][c][c]c3nc2[C][O])C#N 332.16371126 CNP0014388 C20H20N4O 107.0499:[C6H5N2+H]+H+;255.1547:[C16H18N2O]+H+;276.0979:[C16H14N4O-2H]+;277.1054:[C16H14N4O-H]+;301.0968:[C18H15N4O-2H]+ UHFFFAOYSA OLEVFKGJLIHGBN 157.85620526494395 107.0499_182.7;255.1547_102.3;276.0979_102.3;277.1054_999.0;301.0968_117.0 5 9 794 794_CNP0014388 0.7063316799753041 0.4690075290143594 InChI=1S/C19H24O5/c1-24-19-10-14(5-6-18(19)23)8-16(12-21)15(11-20)7-13-3-2-4-17(22)9-13/h2-6,9-10,15-16,20-23H,7-8,11-12H2,1H3 348.0;708.0;1784.0;1684.0 2 107.0499:[c]1[c][c]c([c]c1[C])[O];221.1134:[c]1[c]c([C][C]([C][O])[C]([C])[C])[c]c(c1[O])O[C];276.0979:[c]1[c]c([C][C]([C][O])[C]([C][c][c][c][O])[C][O])[c]c(c1[O])[O];277.1054:[c]1[c]c([C][C]([C][O])[C]([C][c][c][c][O])[C][O])[c]c(c1[O])[O] 332.162373868 CNP0120846 C19H24O5 107.0499:[C7H7O]+;221.1134:[C13H17O3]+;276.0979:[C15H18O5-2H]+;277.1054:[C15H18O5-H]+ UHFFFAOYSA LZBPBRPTQHVCTB 146.3965599067538 107.0499_182.7;221.1134_104.8;276.0979_102.3;277.1054_999.0 4 9 794 794_CNP0120846 0.6951432209343076 0.4353915251208679 InChI=1S/C19H24O5/c20-15(10-9-14-5-2-1-3-6-14)11-16(21)12-17(22)13-18-7-4-8-19(23)24-18/h1-6,8-10,15-18,20-22H,7,11-13H2 1572.0;348.0;2132.0;2120.0 2 107.0499:[c]([c])c([c])[C]=[C][C][O];221.1134:[c]1[c][c][c]c([c]1)[C]=[C][C]([C][C]([C][C][O])[O])[O];255.1547:[c]([c])c([c])[C]=[C][C]([C][C]([C][C]([C][C]([C])[O])[O])[O])[O];277.1054:[c]([c])c([c][c])[C]=[C][C]([C][C]([C][C]([C][C]O[C]=O)[O])[O])[O] 332.16237386800003 CNP0356874 C19H24O5 107.0499:[C7H7O]+;221.1134:[C13H17O3]+;255.1547:[C14H20O4+2H]+H+;277.1054:[C15H19O5-2H]+ UHFFFAOYSA QJVWVKROYUAXBN 135.903621044639 107.0499_182.7;221.1134_104.8;255.1547_102.3;277.1054_999.0 4 9 794 794_CNP0356874 0.9248312982229887 0.3545464890176799 InChI=1S/C20H20N4O/c1-2-7-15-14(6-1)21-19(22-15)12-13(18-10-5-11-25-18)20-23-16-8-3-4-9-17(16)24-20/h1-4,6-9,13,18H,5,10-12H2,(H,21,22)(H,23,24) 1326.0;2032.0;1932.0 2 107.0499:[c]1[c][c]c(c([c]1)[n])[n];276.0979:[c]1[c][c]c2c([c]1)nc([C]([C]c3nc([c])c([c][c])n3)[C][O])n2;277.1054:[c]1[c][c]c2c([c]1)nc([C]([C]c3nc([c])c([c][c])n3)[C][O])n2 332.16371126 CNP0364182 C20H20N4O 107.0499:[C6H5N2+H]+H+;276.0979:[C16H13N4O-H]+;277.1054:[C16H13N4O]+ UHFFFAOYSA HPCNQEOWJMLLPC 110.66855670373867 107.0499_182.7;276.0979_102.3;277.1054_999.0 3 9 794 794_CNP0364182 0.6448984251116914 0.269066756102927 InChI=1S/C19H24O5/c1-12(5-8-17(21)19(2,3)23)4-6-13-10-14-7-9-18(22)24-16(14)11-15(13)20/h4,7,9-11,17,20-21,23H,5-6,8H2,1-3H3 1156.0;1156.0;2296.0;796.0 2 107.0499:c1([C])[c][c][c][c]c1[O];221.1134:[C]([C]=C([C])[C][C][C][O])c1[c][c]c([c]c1[O])o;255.1547:[C]([C]=C([C])[C][C][C](C([C])([C])[O])[O])[c]c([c][c]o)[O];301.0968:[C]([C]=[C][C][C][C]([C]([C])[O])[O])c1[c]c2[c][c]c(=O)oc2[c]c1[O] 332.162373868 CNP0147221 C19H24O5 107.0499:[C7H5O+H]+H+;221.1134:[C13H15O3+H]+H+;255.1547:[C14H21O4+H]+H+;301.0968:[C17H18O5-H]+ UHFFFAOYSA ZDVCVSUPBCQURR 83.98681266699252 107.0499_182.7;221.1134_104.8;255.1547_102.3;301.0968_117.0 4 9 794 794_CNP0147221 0.6068213789963315 0.269066756102927 InChI=1S/C19H24O5/c1-13(4-8-17(20)19(2,3)22)10-11-23-15-7-5-14-6-9-18(21)24-16(14)12-15/h5-7,9-10,12,17,20,22H,4,8,11H2,1-3H3 1156.0;1156.0;2296.0;796.0 2 107.0499:[c]1[c][c][c][c]c1O[C];221.1134:[c]1[c][c]c([c]c1O[C][C]=C([C])[C][C][C][O])o;255.1547:[C]([C]C([C])=[C][C]Oc([c])[c][c]o)[C](C([C])([C])[O])[O];301.0968:[c]1[c]c2[c][c]c(=O)oc2[c]c1O[C][C]=[C][C][C][C]([C]([C])[O])[O] 332.16237386800003 CNP0174021 C19H24O5 107.0499:[C7H5O+H]+H+;221.1134:[C13H15O3+H]+H+;255.1547:[C14H21O4+H]+H+;301.0968:[C17H18O5-H]+ UHFFFAOYSA QYYKWTUUCOTGNS 83.98681266699252 107.0499_182.7;221.1134_104.8;255.1547_102.3;301.0968_117.0 4 9 794 794_CNP0174021 0.6001675381603823 0.2514030381508511 InChI=1S/C19H24O5/c1-13(4-3-5-14(2)7-11-18(21)22)6-8-15-12-16(19(23)24)9-10-17(15)20/h6-7,9-10,12,20H,3-5,8,11H2,1-2H3,(H,21,22)(H,23,24) 796.0;448.0;796.0 2 107.0499:[c]1[c][c][c]c([C])c1[O];221.1134:[C]([C])C([C])=[C][C]c1[c]c([c][c]c1[O])C([O])=O;301.0968:[C]([C][C][C]=[C][C]C(=O)[O])[C]=[C][C]c1[c]c([c][c]c1[O])C([O])=O 332.1623738679999 CNP0129244 C19H24O5 107.0499:[C7H5O+H]+H+;221.1134:[C13H15O3+H]+H+;301.0968:[C17H18O5-H]+ UHFFFAOYSA JJTONVAWZIGUCY 78.47323903890708 107.0499_182.7;221.1134_104.8;301.0968_117.0 3 9 794 794_CNP0129244 0.6000065231593971 0.2163781606887531 InChI=1S/C19H24O5/c1-11(7-13-5-6-15(20)17(8-13)23-3)12(2)14-9-16(21)19(22)18(10-14)24-4/h5-6,8-12,20-22H,7H2,1-4H3 808.0;1224.0;796.0 2 107.0499:[c]1[c]c([C])[c][c]c1[O];221.1134:[C]([C])([C][c])[C]([C])c1[c]c(c(c([c]1)O[C])[O])[O];301.0968:[c]1[c]c([C][C][C]c2[c]c(c(c([c]2)O[C])[O])[O])[c]c(c1[O])O[C] 332.162373868 CNP0131491 C19H24O5 107.0499:[C7H5O+H]+H+;221.1134:[C13H17O3]+;301.0968:[C17H18O5-H]+ UHFFFAOYSA ZZYMCNQFEJEDAR 67.54053272951701 107.0499_182.7;221.1134_104.8;301.0968_117.0 3 9 794 794_CNP0131491 0.5718070092226032 0.2145336057075607 InChI=1S/C19H24O5/c1-23-17-11-13(6-8-16(17)21)5-7-15-10-14(4-3-9-20)12-18(24-2)19(15)22/h6,8,10-12,20-22H,3-5,7,9H2,1-2H3 808.0;1224.0;820.0 2 107.0499:[c]1[c]c([C])[c][c]c1[O];221.1134:[C]([C][C][O])c1[c]c([C][C][c])c(c([c]1)O[C])[O];301.0968:[C]([C][C][O])c1[c]c([C][C]c2[c][c]c(c([c]2)[O])[O])c(c([c]1)[O])[O] 332.162373868 CNP0114246 C19H24O5 107.0499:[C7H5O+H]+H+;221.1134:[C13H17O3]+;301.0968:[C17H18O5-H]+ UHFFFAOYSA ISWBCGZOGSZZGH 66.96477117538393 107.0499_182.7;221.1134_104.8;301.0968_117.0 3 9 794 794_CNP0114246 0.5712538555427563 0.2145336057075607 InChI=1S/C19H24O5/c1-20-15-9-8-13(10-16(15)21-2)6-7-14-11-17(22-3)19(24-5)18(12-14)23-4/h8-12H,6-7H2,1-5H3 808.0;1224.0;820.0 2 107.0499:[c]1[c][c][c]c([c]1)O[C];221.1134:[C]([C][c][c])c1[c]c(c(c([c]1)O[C])O[C])O[C];301.0968:[C]([C]c1[c][c]c(c([c]1)[O])[O])c2[c]c(c(c([c]2)O[C])O[C])O[C] 332.162373868 CNP0323612 C19H24O5 107.0499:[C7H5O+H]+H+;221.1134:[C13H16O3]+H+;301.0968:[C17H18O5-H]+ UHFFFAOYSA XKKZNLRWNSUNBW 66.96477117538393 107.0499_182.7;221.1134_104.8;301.0968_117.0 3 9 794 794_CNP0323612 0.5663721283774774 0.2079576625972743 InChI=1S/C19H24O5/c1-12(8-13(2)6-7-20)4-5-15-9-14-10-17(21)19(3,23)18(22)16(14)11-24-15/h4-5,8-11,13,18,20,22-23H,6-7H2,1-3H3 1056.0;1508.0;796.0 2 107.0499:[C](=[C]C([C])=[C])C(=[C])[O];221.1134:[C](=[C][C][C])C1=[C]C(=[C])C(=[C]O1)[C]([C]([C])[O])[O];301.0968:[C](=[C][C]=[C][C][C][C][O])C1=[C]C2=[C]C(C([C])([C](C2=[C]O1)[O])[O])=O 332.162373868 CNP0366620 C19H24O5 107.0499:[C7H7O]+;221.1134:[C13H14O3+2H]+H+;301.0968:[C17H18O5-H]+ UHFFFAOYSA AROQRNPRGIWLRE 64.91214858420378 107.0499_182.7;221.1134_104.8;301.0968_117.0 3 9 794 794_CNP0366620 0.5756603075204053 0.2006678041490868 InChI=1S/C20H20N4O/c1-25-17-5-2-14(3-6-17)12-24-9-8-16(13-24)20-22-18-7-4-15(11-21)10-19(18)23-20/h2-7,10,16H,8-9,12-13H2,1H3,(H,22,23) 348.0;2449.0;1213.0 2 107.0499:[c]1[c][c][c][c]c1O[C];255.1547:[c]([c]c([c])[C]N1[C][C][C]([C]1)[c]n[c][c][c])c([c])O[C];301.0968:[c]1[c]c([c][c]c1[O])[C][N][C][C]([C])c2nc3[c][c]c([c]c3n2)C#N 332.16371126 CNP0030648 C20H20N4O 107.0499:[C7H7O]+;255.1547:[C16H18N2O]+H+;301.0968:[C18H15N4O-2H]+ UHFFFAOYSA XSOHRMCNVGAZCP 62.636683622554585 107.0499_182.7;255.1547_102.3;301.0968_117.0 3 9 794 794_CNP0030648 0.5630913925929346 0.1127175290698401 InChI=1S/C19H24O5/c20-15-6-1-13(2-7-15)3-8-16(21)12-17(22)9-4-14-5-10-18(23)19(24)11-14/h1-2,5-7,10-11,16-17,20-24H,3-4,8-9,12H2 348.0;708.0 2 107.0499:[c]1[c]c([c][c]c1[O])[C];221.1134:[C]([C])[C][C][C]([C][C]c1[c][c]c(c([c]1)[O])[O])[O] 332.162373868 CNP0138171 C19H24O5 107.0499:[C7H7O]+;221.1134:[C13H17O3]+ UHFFFAOYSA XLTITIJKWVRJMS 35.183781658457974 107.0499_182.7;221.1134_104.8 2 9 794 794_CNP0138171 0.5382892905216091 0.0840722056392687 InChI=1S/C15H28N2O2S2/c18-15(5-2-1-4-14-6-13-20-21-14)16-7-3-8-17-9-11-19-12-10-17/h14H,1-13H2,(H,16,18) 934.0 2 255.1547:[C]([C][C][C][S])[C][C]=N[C][C][C]N1[C][C]O[C][C]1 332.159220136 CNP0333160 C15H28N2O2S2 255.1547:[C13H22N2OS]+H+ UHFFFAOYSA ZMQZYFFPDJKZKC 26.242396822984286 255.1547_102.3 1 9 794 794_CNP0333160 0.5163792702467445 0.0665149221783569 InChI=1S/C19H24O5/c20-15(8-5-14-7-10-17(22)19(24)12-14)4-2-1-3-13-6-9-16(21)18(23)11-13/h6-7,9-12,15,20-24H,1-5,8H2 808.0;2548.0 2 107.0499:[c]1[c]c([C])[c]c([c]1)[O];221.1134:[C]([C][C][c][c]c(c([c])[O])[O])[C][C]([C][C][c])[O] 332.162373868 CNP0187702 C19H24O5 107.0499:[C7H5O+H]+H+;221.1134:[C13H18O3-H]+ UHFFFAOYSA KCWHZHZEQUHBCW 20.76204578174005 107.0499_182.7;221.1134_104.8 2 9 794 794_CNP0187702 0.5154443393636343 1.0 InChI=1S/C30H46O2/c1-20(2)9-8-10-21(19-31)22-13-17-30(7)24-11-12-25-27(3,4)26(32)15-16-28(25,5)23(24)14-18-29(22,30)6/h9,11,14,21-22,25,31H,8,10,12-13,15-19H2,1-7H3 1060.0;796.0;348.0;708.0;448.0;1144.0;1156.0;1408.0;1144.0 2 95.0858:[C]([C][C][C])=C([C])[C];109.1017:[C]([C][C][C][C])=C([C])[C];121.1014:[C]([C][C][C][C][C])=C([C])[C];135.1166:[C]([C][C][C]([C])[C][C])=C([C])[C];145.1014:[C]1[C][C]C2([C])[C][C]=[C][C]C12[C];183.1742:[C]([C])[C]([C][O])[C]1[C][C][C]([C])C1([C])[C];251.2367:[C]([C][C][C]([C][O])[C]1[C][C][C]([C])C1([C])[C][C])=C([C])[C];407.3277:[C]([C][C][C][C]1[C][C]C2([C])C3=[C][C][C]4C([C])([C])C([C][C]C4([C])C3=[C][C]C12[C])=O)=C([C])[C];408.3333:[C]([C][C][C][C]1[C][C]C2([C])C3=[C][C][C]4C([C])([C])C([C][C]C4([C])C3=[C][C]C12[C])=O)=C([C])[C] 438.349780712 CNP0191722 C30H46O2 95.0858:[C7H12-H]+;109.1017:[C8H13]+;121.1014:[C9H14-H]+;135.1166:[C10H16-H]+;145.1014:[C11H14-H]+;183.1742:[C12H21O+H]+H+;251.2367:[C17H29O+H]+H+;407.3277:[C29H42O]+H+;408.3333:[C29H42O+H]+H+ UHFFFAOYSA FQQMLVSIEXRTOS 384.9381644113038 95.0858_475.7;109.1017_209.3;121.1014_154.6;135.1166_116.6;145.1014_107.0;183.1742_285.4;251.2367_111.8;407.3277_999.0;408.3333_309.2 9 22 1820 1820_CNP0191722 0.9742075403640417 0.9956542071940774 InChI=1S/C30H46O2/c1-20(19-31)9-8-10-21(2)22-13-17-30(7)24-11-12-25-27(3,4)26(32)15-16-28(25,5)23(24)14-18-29(22,30)6/h9,11,14,21-22,25,31H,8,10,12-13,15-19H2,1-7H3 1060.0;796.0;348.0;708.0;448.0;1144.0;1156.0;1408.0;1492.0 2 95.0858:[C]([C][C][C][C])=[C][C];109.1017:[C]([C][C][C][C])=C([C])[C];121.1014:[C]([C][C][C]([C])[C][C])=[C][C];135.1166:[C]([C][C][C]([C])[C][C])=C([C])[C];145.1014:[C]1[C][C]C2([C])[C][C]=[C][C]C12[C];183.1742:[C]([C][C][C]([C])[C]([C])[C][C])=C([C])[C][O];251.2367:[C]([C][C][C]([C])[C]1[C][C][C]([C])C1([C])[C][C])=C([C])[C][O];407.3277:[C]([C][C][C]([C])[C]1[C][C]C2([C])C3=[C][C][C]4C([C])([C])C([C][C]C4([C])C3=[C][C]C12[C])=O)=[C][C];408.3333:[C]([C][C][C]([C])[C]1[C][C]C2([C])C3=[C][C][C]4C([C])([C])C([C][C]C4([C])C3=[C][C]C12[C])=O)=[C][C] 438.349780712 CNP0142201 C30H46O2 95.0858:[C7H12-H]+;109.1017:[C8H13]+;121.1014:[C9H14-H]+;135.1166:[C10H16-H]+;145.1014:[C11H14-H]+;183.1742:[C12H21O+H]+H+;251.2367:[C17H29O+H]+H+;407.3277:[C29H42O]+H+;408.3333:[C29H42O+H]+H+ UHFFFAOYSA QWFPQDGDUOGOJF 383.2653029056801 95.0858_475.7;109.1017_209.3;121.1014_154.6;135.1166_116.6;145.1014_107.0;183.1742_285.4;251.2367_111.8;407.3277_999.0;408.3333_309.2 9 22 1820 1820_CNP0142201 0.9319929189633863 0.9907537932561016 InChI=1S/C30H46O2/c1-25(2)22-9-8-21-20(28(22,5)12-11-24(25)32)10-13-30(7)23-18-26(3,19-31)14-15-27(23,4)16-17-29(21,30)6/h8-10,23-24,31-32H,11-19H2,1-7H3 1060.0;1392.0;348.0;1044.0;448.0;1144.0;1056.0;1392.0;1392.0 2 95.0858:[C]([C])[C]([C])[C]=[C][C];109.1017:[C]1[C][C]([C])[C][C][C]1[C];121.1014:[C]1[C][C]([C])[C][C]C1([C])[C];135.1166:[C]1[C][C]C([C])([C])C(=[C])[C]1[C];145.1014:[C]=1[C]=[C]C(=[C][C])C([C])([C][C])[C]1;183.1742:[C]([C]C([C])([C])[C][O])[C]([C])[C][C][C][C];251.2367:[C]([C])C1([C])[C]2[C]C([C])([C][C]C2([C])[C][C][C]1[C])[C][O];407.3277:[C]=1[C]=C2C(=[C][C]C3([C])[C]4[C][C]([C])[C][C]C4([C])[C][C]C23[C])C5([C])[C][C][C](C([C])([C])C15)[O];408.3333:[C]=1[C]=C2C(=[C][C]C3([C])[C]4[C][C]([C])[C][C]C4([C])[C][C]C23[C])C5([C])[C][C][C](C([C])([C])C15)[O] 438.349780712 CNP0105138 C30H46O2 95.0858:[C7H10]+H+;109.1017:[C8H13]+;121.1014:[C9H14-H]+;135.1166:[C10H14]+H+;145.1014:[C11H12]+H+;183.1742:[C12H22O]+H+;251.2367:[C17H29O+H]+H+;407.3277:[C29H42O]+H+;408.3333:[C29H42O+H]+H+ UHFFFAOYSA WDJWPKSFUUKJFX 381.3789465595401 95.0858_475.7;109.1017_209.3;121.1014_154.6;135.1166_116.6;145.1014_107.0;183.1742_285.4;251.2367_111.8;407.3277_999.0;408.3333_309.2 9 22 1820 1820_CNP0105138 0.9327035680051552 0.928074936953459 InChI=1S/C30H46O2/c1-19(16-20(2)26(3,4)18-31)21-8-9-22-23-10-11-24-27(5,6)25(32)12-13-30(24)17-29(23,30)15-14-28(21,22)7/h10,16,21-22,24-25,31-32H,1,8-9,11-15,17-18H2,2-7H3 708.0;348.0;796.0;448.0;708.0;1044.0;1244.0 2 95.0858:C([C])(=[C])C([C])([C])[C];109.1017:[C](=[C])[C]=C([C])[C]([C])[C];121.1014:[C](=[C])[C]=C([C])C([C])([C])[C];135.1166:[C]1[C][C]([C]=[C])C([C])([C][C])[C]1;145.1014:[C]1[C][C](C(=[C])[C]=[C][C])[C]([C])[C]1;407.3277:[C]1[C][C](C(=[C])[C]=C([C])[C]([C])[C])C2([C])[C][C]C34[C]C54[C][C][C](C([C])([C])[C]5[C][C]=C3[C]12)[O];408.3333:[C]1[C][C](C(=[C])[C]=C([C])[C]([C])[C])C2([C])[C][C]C34[C]C54[C][C][C](C([C])([C])[C]5[C][C]=C3[C]12)[O] 438.349780712 CNP0275379 C30H46O2 95.0858:[C7H11]+;109.1017:[C8H11+H]+H+;121.1014:[C9H13]+;135.1166:[C10H15]+;145.1014:[C11H15-2H]+;407.3277:[C29H42O]+H+;408.3333:[C29H42O+H]+H+ UHFFFAOYSA ZWDZALXOHOMIAI 357.25146266700096 95.0858_475.7;109.1017_209.3;121.1014_154.6;135.1166_116.6;145.1014_107.0;407.3277_999.0;408.3333_309.2 7 22 1820 1820_CNP0275379 0.9570870356226496 0.9047796930165728 InChI=1S/C30H46O2/c1-19(2)20-10-15-30(18-31)17-16-28(6)21(25(20)30)8-9-23-27(5)13-12-24(32)26(3,4)22(27)11-14-29(23,28)7/h12-13,20-23,25,31H,1,8-11,14-18H2,2-7H3 1392.0;348.0;1244.0;448.0;1044.0;1044.0 2 95.0858:C(=[C])([C])[C][C][C][C];109.1017:[C]1[C][C](C(=[C])[C])[C][C]1;121.1014:[C]1[C][C](C(=[C])[C])[C][C]1[C];135.1166:[C]1[C][C](C(=[C])[C])[C][C]1[C][C];407.3277:[C]1[C][C]2[C]3[C]([C][C][C]3[C][C]C2([C])C4([C])[C][C][C]5C([C])([C])C([C]=[C]C5([C])[C]14)=O)C(=[C])[C];408.3333:[C]1[C][C]2[C]3[C]([C][C][C]3[C][C]C2([C])C4([C])[C][C][C]5C([C])([C])C([C]=[C]C5([C])[C]14)=O)C(=[C])[C] 438.349780712 CNP0292225 C30H46O2 95.0858:[C7H10]+H+;109.1017:[C8H10+2H]+H+;121.1014:[C9H12]+H+;135.1166:[C10H14]+H+;407.3277:[C29H42O]+H+;408.3333:[C29H42O+H]+H+ UHFFFAOYSA SWXIPZXTCYKJSD 348.2842342264225 95.0858_475.7;109.1017_209.3;121.1014_154.6;135.1166_116.6;407.3277_999.0;408.3333_309.2 6 22 1820 1820_CNP0292225 1.0 0.855005062987381 InChI=1S/C25H46N2O4/c1-3-26-17-24(31,16-23(29)30)12-6-4-5-7-19-8-9-21-15-20(19)10-13-25(21)14-11-22(28)18(2)27-25/h18-22,26-28,31H,3-17H2,1-2H3,(H,29,30) 348.0;1201.0;1044.0;796.0;1044.0;696.0;796.0;1001.0;1001.0;908.0;796.0 2 95.0858:[C]1[C][C]([C])[C][C][C]1;109.1017:[C]([C])[C]1[C][C][C][C][C]1;112.0755:[C]1[C][C]([C]([C])[N][C]1)[O];121.1014:[C]1[C][C][C]2[C][C][C][C]1[C]2;135.1166:[C]1[C][C]([C])[C]2[C][C][C][C]1[C]2;145.1014:[C]([C])[N][C]C([C])([C][C]=O)[O];183.1742:[C]1[C][C][C][C]C12[C][C][C]([C]([C])[N]2)[O];251.2367:[C]([C])[C]1[C][C][C]2[C][C]1[C][C]C32[C][C][C]([C]([C])[N]3)[O];265.1802:[C]([C][C][C]C([C]C(=O)[O])([C])[O])[C][C]1[C][C][C][C][C]1[C];407.3277:[C]([C])[N][C]C([C][C][C][C][C][C]1[C][C][C]2[C][C]1[C][C]C2([C][C])[N][C][C])([C]C(=O)[O])[O];408.3333:[C]([C])[N][C]C([C][C][C][C][C][C]1[C][C][C]2[C][C]1[C][C]C2([C][C])[N][C][C])([C]C(=O)[O])[O] 438.345757952 CNP0111253 C25H46N2O4 95.0858:[C7H11]+;109.1017:[C8H13]+;112.0755:[C6H11NO-H]+;121.1014:[C9H13]+;135.1166:[C10H15]+;145.1014:[C7H12NO2+2H]+H+;183.1742:[C11H19NO+H]+H+;251.2367:[C16H28NO]+H+;265.1802:[C16H27O3-2H]+;407.3277:[C24H44N2O3-H]+;408.3333:[C24H44N2O3]+ UHFFFAOYSA HUWYQTFAKWTNMD 329.1240795087336 95.0858_475.7;109.1017_209.3;112.0755_380.6;121.1014_154.6;135.1166_116.6;145.1014_107.0;183.1742_285.4;251.2367_111.8;265.1802_104.7;407.3277_999.0;408.3333_309.2 11 22 1820 1820_CNP0111253 0.8694620624319485 0.8049269140220623 InChI=1S/C30H46O2/c1-23(11-7-12-24(2)15-9-17-27-21-29(31)32-22-27)13-8-14-25(3)18-19-28-26(4)16-10-20-30(28,5)6/h11,14-15,21H,7-10,12-13,16-20,22H2,1-6H3 796.0;808.0;1508.0;808.0;696.0;348.0;708.0;796.0;796.0 2 95.0858:[C]([C])C([C])=[C][C][C];101.0594:[C]([C])[C][C]O[C]=O;109.1017:[C]([C][C]=[C][C])C([C])=[C];111.0445:[C]([C])C1=[C]C(=O)O[C]1;121.1014:[C]([C][C]=C([C])[C])C([C])=[C];135.1166:[C]([C][C]=C([C])[C][C])C([C])=[C];396.3796:[C]([C][C]C([C])=[C][C][C]C(=[C])[C])=C([C])[C][C][C]=C([C])[C][C]C1=C([C])[C][C][C]C1([C])[C];407.3277:[C]([C][C]C([C])=[C][C][C][C]=[C][C]=O)=C([C])[C][C][C]=C([C])[C][C]C1=C([C])[C][C][C]C1([C])[C];408.3333:[C]([C][C]C([C])=[C][C][C][C]=[C][C]=O)=C([C])[C][C][C]=C([C])[C][C]C1=C([C])[C][C][C]C1([C])[C] 438.349780712 CNP0243486 C30H46O2 95.0858:[C7H12-H]+;101.0594:[C5H6O2+2H]+H+;109.1017:[C8H12]+H+;111.0445:[C6H7O2]+;121.1014:[C9H14-H]+;135.1166:[C10H16-H]+;396.3796:[C29H46+H]+H+;407.3277:[C29H44O-H]+;408.3333:[C29H44O]+ UHFFFAOYSA KXWZPQATWYDKBN 309.847088768908 95.0858_475.7;101.0594_109.4;109.1017_209.3;111.0445_118.9;121.1014_154.6;135.1166_116.6;396.3796_126.1;407.3277_999.0;408.3333_309.2 9 22 1820 1820_CNP0243486 0.8120301106357424 0.8037940505177695 InChI=1S/C30H46O2/c1-20(2)8-7-9-21(3)23-12-14-28(6)25-11-10-24-22(4)18-32-26(31)13-15-29(24)19-30(25,29)17-16-27(23,28)5/h8,21,23-25H,4,7,9-19H2,1-3,5-6H3 796.0;808.0;1508.0;808.0;1044.0;708.0;796.0;1244.0;1244.0;1492.0 2 95.0858:[C]([C][C][C][C])=[C][C];101.0594:[C][C]C(=O)O[C][C];109.1017:[C]([C][C][C]([C])[C])=[C][C];111.0445:[C][C]C(=O)O[C][C]=[C];121.1014:[C]1[C][C]([C][C])[C]([C])[C]1[C];135.1166:[C]1[C][C]([C]([C])[C])[C]([C])[C]1[C];145.1014:[C]1[C][C]([C]=[C])C2([C][C])[C][C]2[C]1;396.3796:[C]([C][C][C]([C])[C]1[C][C]C2([C])[C]3[C][C][C](C(=[C])[C])C4([C][C])[C]C34[C][C]C12[C])=C([C])[C];407.3277:[C]([C][C][C]([C])[C]1[C][C]C2([C])[C]3[C][C][C]([C]=[C])C4([C][C][C]=O)[C]C34[C][C]C12[C])=C([C])[C];408.3333:[C]([C][C][C]([C])[C]1[C][C]C2([C])[C]3[C][C][C]([C]=[C])C4([C][C][C]=O)[C]C34[C][C]C12[C])=C([C])[C] 438.349780712 CNP0267330 C30H46O2 95.0858:[C7H12-H]+;101.0594:[C5H6O2+2H]+H+;109.1017:[C8H13]+;111.0445:[C6H8O2-H]+;121.1014:[C9H15-2H]+;135.1166:[C10H17-2H]+;145.1014:[C11H14-H]+;396.3796:[C29H46+H]+H+;407.3277:[C29H44O-H]+;408.3333:[C29H44O]+ UHFFFAOYSA VXHZFEOUKLCDJD 309.411006371037 95.0858_475.7;101.0594_109.4;109.1017_209.3;111.0445_118.9;121.1014_154.6;135.1166_116.6;145.1014_107.0;396.3796_126.1;407.3277_999.0;408.3333_309.2 10 22 1820 1820_CNP0267330 0.8605489987494579 0.755155579485749 InChI=1S/C30H46O2/c1-20-23(32)9-8-22-21-10-11-28(6)24-18-25(2,3)12-13-26(24,4)14-16-29(28,7)27(21,5)15-17-30(20,22)19-31/h19,21-22,24H,1,8-18H2,2-7H3 1492.0;1291.0;1091.0;1044.0;448.0;1492.0;1244.0;1244.0 2 95.0858:[C][C]C([C])([C])[C][C];109.1017:[C]1[C][C]([C])[C][C][C]1[C];111.0445:C(=[C])(C([C])=O)[C][C]=O;121.1014:[C]1[C][C]([C])[C][C]C1([C])[C];135.1166:[C]1[C][C]([C])[C][C]C1([C])[C][C];396.3796:[C]1[C][C]2[C]3[C][C]C4([C])[C]5[C]C([C])([C])[C][C]C5([C])[C][C]C4([C])C3([C])[C][C][C]2C(=[C])[C]1;407.3277:[C]1[C][C]2[C]3[C][C]C4([C])[C]5[C][C]([C])[C][C]C5([C])[C][C]C4([C])C3([C])[C][C]C2([C])C(=[C])C1=O;408.3333:[C]1[C][C]2[C]3[C][C]C4([C])[C]5[C]C([C])([C])[C][C]C5([C])[C][C]C4([C])C3([C])[C][C][C]2C(=[C])C1=O 438.349780712 CNP0206312 C30H46O2 95.0858:[C7H12-H]+;109.1017:[C8H13]+;111.0445:[C6H5O2+H]+H+;121.1014:[C9H15-2H]+;135.1166:[C10H17-2H]+;396.3796:[C29H45+2H]+H+;407.3277:[C29H43O]+;408.3333:[C29H45O-H]+ UHFFFAOYSA OPYWCXLRJCSBGG 290.6882026121986 95.0858_475.7;109.1017_209.3;111.0445_118.9;121.1014_154.6;135.1166_116.6;396.3796_126.1;407.3277_999.0;408.3333_309.2 8 22 1820 1820_CNP0206312 0.8038969448440091 0.7551158215891192 InChI=1S/C30H46O2/c1-20(19-31)9-8-10-21(2)22-13-17-29(6)23(22)11-12-25-28(5)16-15-26(32)27(3,4)24(28)14-18-30(25,29)7/h9,19,22-25H,2,8,10-18H2,1,3-7H3 696.0;1291.0;1091.0;1044.0;448.0;1044.0;1044.0 2 95.0858:[C]([C][C][C]=[C])=[C][C];109.1017:[C][C][C]1[C][C][C][C]1[C];121.1014:[C]1[C][C](C(=[C])[C])[C][C]1[C];135.1166:[C]([C])C(=[C])[C]1[C][C][C]([C])[C]1;396.3796:[C]([C][C]C(=[C])[C]1[C][C]C2([C])[C]1[C][C][C]3C4([C])[C][C][C]C([C])([C])[C]4[C][C]C32[C])=[C][C];407.3277:[C]([C][C]C(=[C])[C]1[C][C]C2([C])[C]1[C][C][C]3C4([C])[C][C]C(C([C])([C])[C]4[C][C]C32[C])=O)=[C][C];408.3333:[C]([C][C]C(=[C])[C]1[C][C]C2([C])[C]1[C][C][C]3C4([C])[C][C]C(C([C])([C])[C]4[C][C]C32[C])=O)=[C][C] 438.349780712 CNP0282760 C30H46O2 95.0858:[C7H10]+H+;109.1017:[C8H13]+;121.1014:[C9H13]+;135.1166:[C10H15]+;396.3796:[C29H45+2H]+H+;407.3277:[C29H43O]+;408.3333:[C29H45O-H]+ UHFFFAOYSA YUCYVZOBBNKHJW 290.6728982804491 95.0858_475.7;109.1017_209.3;121.1014_154.6;135.1166_116.6;396.3796_126.1;407.3277_999.0;408.3333_309.2 7 22 1820 1820_CNP0282760 0.8117933909997528 0.7519344959226781 InChI=1S/C30H46O2/c1-20(19-31)9-8-10-21(2)22-13-17-30(7)24-11-12-25-27(3,4)26(32)15-16-28(25,5)23(24)14-18-29(22,30)6/h9,11,19,21-23,25H,8,10,12-18H2,1-7H3 796.0;1291.0;1091.0;1044.0;448.0;1244.0;1244.0 2 95.0858:[C]([C][C][C][C])=[C][C];109.1017:[C]([C][C][C]([C])[C])=[C][C];121.1014:[C]1[C][C]([C][C])[C]([C])[C]1[C];135.1166:[C]1[C][C]([C]([C])[C])[C]([C])[C]1[C];396.3796:[C]([C][C][C]([C])[C]1[C][C]C2([C])C3=[C][C][C]4C([C])([C])[C][C][C]C4([C])[C]3[C][C]C12[C])=[C][C];407.3277:[C]([C][C][C]([C])[C]1[C][C]C2([C])C3=[C][C][C]4C([C])([C])C([C][C]C4([C])[C]3[C][C]C12[C])=O)=[C][C];408.3333:[C]([C][C][C]([C])[C]1[C][C]C2([C])C3=[C][C][C]4C([C])([C])C([C][C]C4([C])[C]3[C][C]C12[C])=O)=[C][C] 438.349780712 CNP0113237 C30H46O2 95.0858:[C7H12-H]+;109.1017:[C8H13]+;121.1014:[C9H15-2H]+;135.1166:[C10H17-2H]+;396.3796:[C29H45+2H]+H+;407.3277:[C29H43O]+;408.3333:[C29H45O-H]+ UHFFFAOYSA ZDQRDEJLQISWGS 289.4482846180147 95.0858_475.7;109.1017_209.3;121.1014_154.6;135.1166_116.6;396.3796_126.1;407.3277_999.0;408.3333_309.2 7 22 1820 1820_CNP0113237 0.8167895566937673 0.7519344959226781 InChI=1S/C30H46O2/c1-20(2)9-8-10-21(19-31)22-13-17-30(7)24-11-12-25-27(3,4)26(32)15-16-28(25,5)23(24)14-18-29(22,30)6/h9,11,19,21-23,25H,8,10,12-18H2,1-7H3 796.0;1291.0;1091.0;1044.0;448.0;1244.0;1244.0 2 95.0858:[C]([C][C][C])=C([C])[C];109.1017:[C]([C][C][C][C])=C([C])[C];121.1014:[C]1[C][C]C([C])([C][C])[C]1[C];135.1166:[C]([C][C][C][C][C][C])=C([C])[C];396.3796:[C]([C][C][C][C]1[C][C]C2([C])C3=[C][C][C]4C([C])([C])[C][C][C]C4([C])[C]3[C][C]C12[C])=C([C])[C];407.3277:[C]([C][C][C]([C])[C]1[C][C]C2([C])C3=[C][C][C]4C([C])([C])C([C][C]C4([C])[C]3[C][C]C12[C])=O)=[C][C];408.3333:[C]([C][C][C][C]1[C][C]C2([C])C3=[C][C][C]4C([C])([C])C([C][C]C4([C])[C]3[C][C]C12[C])=O)=C([C])[C] 438.349780712 CNP0201953 C30H46O2 95.0858:[C7H12-H]+;109.1017:[C8H13]+;121.1014:[C9H15-2H]+;135.1166:[C10H17-2H]+;396.3796:[C29H45+2H]+H+;407.3277:[C29H43O]+;408.3333:[C29H45O-H]+ UHFFFAOYSA FKSBBGKUFRQNEB 289.4482846180147 95.0858_475.7;109.1017_209.3;121.1014_154.6;135.1166_116.6;396.3796_126.1;407.3277_999.0;408.3333_309.2 7 22 1820 1820_CNP0201953 0.823214607256658 0.7519344959226781 InChI=1S/C30H46O2/c1-20(2)8-7-9-21(18-31)22-12-14-28(6)24-11-10-23-26(3,4)25(32)13-15-29(23)19-30(24,29)17-16-27(22,28)5/h8,18,21-24H,7,9-17,19H2,1-6H3 796.0;1291.0;1091.0;1044.0;448.0;1244.0;1244.0 2 95.0858:[C]([C][C][C])=C([C])[C];109.1017:[C]([C][C][C][C])=C([C])[C];121.1014:[C]1[C][C]C([C])([C][C])[C]1[C];135.1166:[C]([C][C][C][C][C][C])=C([C])[C];396.3796:[C]([C][C][C][C]1[C][C]C2([C])[C]3[C][C][C]4C([C])([C])[C][C][C]C54[C]C35[C][C]C12[C])=C([C])[C];407.3277:[C]([C][C][C]([C])[C]1[C][C]C2([C])[C]3[C][C][C]4C([C])([C])C([C][C]C54[C]C35[C][C]C12[C])=O)=[C][C];408.3333:[C]([C][C][C][C]1[C][C]C2([C])[C]3[C][C][C]4C([C])([C])C([C][C]C54[C]C35[C][C]C12[C])=O)=C([C])[C] 438.349780712 CNP0369574 C30H46O2 95.0858:[C7H12-H]+;109.1017:[C8H13]+;121.1014:[C9H15-2H]+;135.1166:[C10H17-2H]+;396.3796:[C29H45+2H]+H+;407.3277:[C29H43O]+;408.3333:[C29H45O-H]+ UHFFFAOYSA ONSRPEFIZJATHF 289.4482846180147 95.0858_475.7;109.1017_209.3;121.1014_154.6;135.1166_116.6;396.3796_126.1;407.3277_999.0;408.3333_309.2 7 22 1820 1820_CNP0369574 0.841011426613212 0.7518324457157485 InChI=1S/C30H46O2/c1-19(18-31)20-10-13-27(4)16-17-29(6)21(25(20)27)8-9-23-28(5)14-12-24(32)26(2,3)22(28)11-15-30(23,29)7/h18,20-23,25H,1,8-17H2,2-7H3 1044.0;1291.0;1091.0;1044.0;448.0;1044.0;1044.0 2 95.0858:[C]1[C][C][C]C1([C])[C];109.1017:[C]1[C][C][C]C1([C])[C][C];121.1014:[C]1[C][C]([C]=[C])[C]C1([C])[C];135.1166:[C]1[C][C]([C]=[C])[C]C1([C])[C][C];396.3796:[C]1[C][C]2[C]3[C]([C][C]C3([C])[C][C]C2([C])C4([C])[C][C][C]5C([C])([C])[C][C][C]C5([C])[C]14)[C]=[C];407.3277:[C]1[C][C]2[C]3[C]([C][C]C3([C])[C][C]C2([C])C4([C])[C][C][C]5[C]([C])C([C][C]C5([C])[C]14)=O)C(=[C])[C];408.3333:[C]1[C][C]2[C]3[C]([C][C]C3([C])[C][C]C2([C])C4([C])[C][C][C]5C([C])([C])C([C][C]C5([C])[C]14)=O)[C]=[C] 438.349780712 CNP0334480 C30H46O2 95.0858:[C7H11]+;109.1017:[C8H13]+;121.1014:[C9H13]+;135.1166:[C10H15]+;396.3796:[C29H45+2H]+H+;407.3277:[C29H43O]+;408.3333:[C29H45O-H]+ UHFFFAOYSA UULYNHWOJRYOFT 289.4090015986814 95.0858_475.7;109.1017_209.3;121.1014_154.6;135.1166_116.6;396.3796_126.1;407.3277_999.0;408.3333_309.2 7 22 1820 1820_CNP0334480 0.8249154786680208 0.7507550373399271 InChI=1S/C30H46O2/c1-18(2)19(3)17-27(32)21(5)23-11-15-30(8)25-10-9-22-20(4)26(31)13-14-28(22,6)24(25)12-16-29(23,30)7/h10,12,18,20-23,27,32H,3,9,11,13-17H2,1-2,4-8H3 696.0;708.0;808.0;1044.0;908.0;908.0;1156.0;1408.0;696.0 2 95.0858:[C]([C])([C])C(=[C])[C][C];109.1017:[C]1[C][C]C([C])([C])[C]1[C];121.1014:[C]([C])([C])C(=[C])[C][C][C][C];135.1166:[C]([C])([C])C(=[C])[C][C][C]([C])[C];145.1014:[C]1[C][C]C2([C])[C][C]=[C][C]C12[C];183.1742:[C][C][C][C]([C])[C]([C]C(=[C])[C]([C])[C])[O];251.2367:[C]1[C][C]([C]([C])[C]([C]C(=[C])[C]([C])[C])[O])C([C])([C])[C]1[C];407.3277:[C]=1[C][C]2[C]([C])C([C][C]C2([C])C3=[C][C]C4([C])[C]([C][C]C4([C])C13)[C]([C])[C][C]C(=[C])[C][C])=O;408.3333:[C]=1[C][C]2[C]([C])C([C][C]C2([C])C3=[C][C]C4([C])[C]([C][C]C4([C])C13)[C]([C])[C][C]C(=[C])[C][C])=O 438.349780712 CNP0110303 C30H46O2 95.0858:[C7H10]+H+;109.1017:[C8H13]+;121.1014:[C9H15-2H]+;135.1166:[C10H16-H]+;145.1014:[C11H14-H]+;183.1742:[C12H22O]+H+;251.2367:[C17H30O]+H+;407.3277:[C29H41O+H]+H+;408.3333:[C29H41O+2H]+H+ UHFFFAOYSA NNWAYAOFBKDQIA 288.9942659961713 95.0858_475.7;109.1017_209.3;121.1014_154.6;135.1166_116.6;145.1014_107.0;183.1742_285.4;251.2367_111.8;407.3277_999.0;408.3333_309.2 9 22 1820 1820_CNP0110303 0.8607845058301035 0.7493323368520746 InChI=1S/C30H46O2/c1-19(2)20-10-15-30(18-31)17-16-28(6)21(25(20)30)8-9-23-27(5)13-12-24(32)26(3,4)22(27)11-14-29(23,28)7/h10,18-19,21-23,25H,8-9,11-17H2,1-7H3 1392.0;1291.0;1091.0;1144.0;448.0;1044.0;1044.0 2 95.0858:[C][C]=C([C]([C])[C])[C];109.1017:[C]1[C]=C([C]([C])[C])[C][C]1;121.1014:[C]1[C]=C([C]([C])[C])[C][C]1[C];135.1166:[C]1[C]=C([C]([C])[C])[C][C]1[C][C];396.3796:[C]1[C][C]2[C]3C(=[C][C][C]3[C][C]C2([C])C4([C])[C][C][C]5C([C])([C])[C][C][C]C5([C])[C]14)[C]([C])[C];407.3277:[C]1[C][C]2[C]3C(=[C][C]C3([C][C]C2([C])C4([C])[C][C][C]5C([C])([C])C([C][C]C5([C])[C]14)=O)[C])[C][C];408.3333:[C]1[C][C]2[C]3C(=[C][C][C]3[C][C]C2([C])C4([C])[C][C][C]5C([C])([C])C([C][C]C5([C])[C]14)=O)[C]([C])[C] 438.349780712 CNP0112292 C30H46O2 95.0858:[C7H11]+;109.1017:[C8H11+H]+H+;121.1014:[C9H13]+;135.1166:[C10H15]+;396.3796:[C29H45+2H]+H+;407.3277:[C29H43O]+;408.3333:[C29H45O-H]+ UHFFFAOYSA MYASDPVYQHKPFE 288.4466142818703 95.0858_475.7;109.1017_209.3;121.1014_154.6;135.1166_116.6;396.3796_126.1;407.3277_999.0;408.3333_309.2 7 22 1820 1820_CNP0112292 0.8078611612080947 0.7493323368520746 InChI=1S/C30H46O2/c1-19(2)20-10-15-30(18-31)17-16-28(6)21(25(20)30)8-9-23-27(5)13-12-24(32)26(3,4)22(27)11-14-29(23,28)7/h18,20-23,25H,1,8-17H2,2-7H3 1392.0;1291.0;1091.0;1144.0;448.0;1044.0;1044.0 2 95.0858:C(=[C])([C])[C][C][C][C];109.1017:[C]1[C][C](C(=[C])[C])[C][C]1;121.1014:[C]1[C][C](C(=[C])[C])[C][C]1[C];135.1166:[C]1[C][C](C(=[C])[C])[C][C]1[C][C];396.3796:[C]1[C][C]2[C]3[C]([C][C][C]3[C][C]C2([C])C4([C])[C][C][C]5C([C])([C])[C][C][C]C5([C])[C]14)C(=[C])[C];407.3277:[C]1[C][C]2[C]3[C]([C][C]C3([C][C]C2([C])C4([C])[C][C][C]5C([C])([C])C([C][C]C5([C])[C]14)=O)[C])[C]=[C];408.3333:[C]1[C][C]2[C]3[C]([C][C][C]3[C][C]C2([C])C4([C])[C][C][C]5C([C])([C])C([C][C]C5([C])[C]14)=O)C(=[C])[C] 438.349780712 CNP0281123 C30H46O2 95.0858:[C7H10]+H+;109.1017:[C8H11+H]+H+;121.1014:[C9H13]+;135.1166:[C10H15]+;396.3796:[C29H45+2H]+H+;407.3277:[C29H43O]+;408.3333:[C29H45O-H]+ UHFFFAOYSA MHAVMNJPXLZEIG 288.4466142818703 95.0858_475.7;109.1017_209.3;121.1014_154.6;135.1166_116.6;396.3796_126.1;407.3277_999.0;408.3333_309.2 7 22 1820 1820_CNP0281123 0.8244784470969377 0.7493323368520746 InChI=1S/C30H46O2/c1-25(2)14-16-30(19-31)17-15-28(6)20(21(30)18-25)8-9-23-27(5)12-11-24(32)26(3,4)22(27)10-13-29(23,28)7/h18-20,22-23H,8-17H2,1-7H3 1392.0;1291.0;1091.0;1144.0;448.0;1044.0;1044.0 2 95.0858:[C][C]C([C])([C])[C]=[C];109.1017:[C]1[C]C([C])([C])[C]=[C][C]1;121.1014:[C]1[C]C([C])([C])[C]=[C][C]1[C];135.1166:[C]1[C]C([C])([C])[C]=[C][C]1[C][C];396.3796:[C]1[C][C]2C3=[C]C([C])([C])[C][C][C]3[C][C]C2([C])C4([C])[C][C][C]5C([C])([C])[C][C][C]C5([C])[C]14;407.3277:[C]1[C][C]2C3=[C][C]([C])[C][C]C3([C][C]C2([C])C4([C])[C][C][C]5C([C])([C])C([C][C]C5([C])[C]14)=O)[C];408.3333:[C]1[C][C]2C3=[C]C([C])([C])[C][C][C]3[C][C]C2([C])C4([C])[C][C][C]5C([C])([C])C([C][C]C5([C])[C]14)=O 438.349780712 CNP0286557 C30H46O2 95.0858:[C7H11]+;109.1017:[C8H11+H]+H+;121.1014:[C9H13]+;135.1166:[C10H15]+;396.3796:[C29H45+2H]+H+;407.3277:[C29H43O]+;408.3333:[C29H45O-H]+ UHFFFAOYSA PCFKKLCSRWDCKO 288.4466142818703 95.0858_475.7;109.1017_209.3;121.1014_154.6;135.1166_116.6;396.3796_126.1;407.3277_999.0;408.3333_309.2 7 22 1820 1820_CNP0286557 0.8092494340191526 0.7478302975543729 InChI=1S/C30H46O2/c1-19(2)20-10-15-30(18-31)17-16-28(6)21(25(20)30)8-9-23-27(5)13-12-24(32)26(3,4)22(27)11-14-29(23,28)7/h8,18-20,22-23,25H,9-17H2,1-7H3 1392.0;1291.0;1091.0;1044.0;448.0;1244.0;1244.0 2 95.0858:[C]([C])([C])[C][C][C]=[C];109.1017:[C]1[C][C]([C]([C])[C])[C][C]1;121.1014:[C]1[C][C]([C]([C])[C])[C][C]1[C];135.1166:[C]1[C][C]([C]([C])[C])[C][C]1[C][C];396.3796:[C]1[C]=C2[C]3[C]([C][C][C]3[C][C]C2([C])C4([C])[C][C][C]5C([C])([C])[C][C][C]C5([C])[C]14)[C]([C])[C];407.3277:[C]1[C]=C2[C]3[C]([C][C]C3([C][C]C2([C])C4([C])[C][C][C]5C([C])([C])C([C][C]C5([C])[C]14)=O)[C])[C][C];408.3333:[C]1[C]=C2[C]3[C]([C][C][C]3[C][C]C2([C])C4([C])[C][C][C]5C([C])([C])C([C][C]C5([C])[C]14)=O)[C]([C])[C] 438.349780712 CNP0110736 C30H46O2 95.0858:[C7H10]+H+;109.1017:[C8H13]+;121.1014:[C9H15-2H]+;135.1166:[C10H17-2H]+;396.3796:[C29H45+2H]+H+;407.3277:[C29H43O]+;408.3333:[C29H45O-H]+ UHFFFAOYSA NLHKXQQHNGNPBK 287.86842203173944 95.0858_475.7;109.1017_209.3;121.1014_154.6;135.1166_116.6;396.3796_126.1;407.3277_999.0;408.3333_309.2 7 22 1820 1820_CNP0110736 0.8093762903297251 0.7478302975543729 InChI=1S/C30H46O2/c1-25(2)14-16-30(19-31)17-15-28(6)20(21(30)18-25)8-9-23-27(5)12-11-24(32)26(3,4)22(27)10-13-29(23,28)7/h8,19,21-23H,9-18H2,1-7H3 1392.0;1291.0;1091.0;1044.0;448.0;1244.0;1244.0 2 95.0858:[C](=[C])[C][C][C]([C])[C];109.1017:[C]1[C]C([C])([C])[C][C][C]1;121.1014:[C]1[C]C([C])([C])[C][C][C]1[C];135.1166:[C]1[C]C([C])([C])[C][C][C]1[C][C];396.3796:[C]1[C]=C2[C]3[C]C([C])([C])[C][C][C]3[C][C]C2([C])C4([C])[C][C][C]5C([C])([C])[C][C][C]C5([C])[C]14;407.3277:[C]1[C]=C2[C]3[C][C]([C])[C][C]C3([C][C]C2([C])C4([C])[C][C][C]5C([C])([C])C([C][C]C5([C])[C]14)=O)[C];408.3333:[C]1[C]=C2[C]3[C]C([C])([C])[C][C][C]3[C][C]C2([C])C4([C])[C][C][C]5C([C])([C])C([C][C]C5([C])[C]14)=O 438.349780712 CNP0188941 C30H46O2 95.0858:[C7H10]+H+;109.1017:[C8H13]+;121.1014:[C9H15-2H]+;135.1166:[C10H17-2H]+;396.3796:[C29H45+2H]+H+;407.3277:[C29H43O]+;408.3333:[C29H45O-H]+ UHFFFAOYSA QGPIUZIWMRUUCS 287.86842203173944 95.0858_475.7;109.1017_209.3;121.1014_154.6;135.1166_116.6;396.3796_126.1;407.3277_999.0;408.3333_309.2 7 22 1820 1820_CNP0188941 0.8099922688456435 0.7478302975543729 InChI=1S/C30H46O2/c1-19(2)20-10-15-30(18-31)17-16-28(6)21(25(20)30)8-9-23-27(5)13-12-24(32)26(3,4)22(27)11-14-29(23,28)7/h9,18-22,25H,8,10-17H2,1-7H3 1392.0;1291.0;1091.0;1044.0;448.0;1244.0;1244.0 2 95.0858:[C]([C])=[C][C]([C])[C][C];109.1017:[C]1[C][C]([C]([C])[C])[C][C]1;121.1014:[C]1[C][C]([C]([C])[C])[C][C]1[C];135.1166:[C]1[C][C]([C]([C])[C])[C][C]1[C][C];396.3796:[C]=1[C][C]2[C]3[C]([C][C][C]3[C][C]C2([C])C4([C])[C][C][C]5C([C])([C])[C][C][C]C5([C])C14)[C]([C])[C];407.3277:[C]=1[C][C]2[C]3[C]([C][C]C3([C][C]C2([C])C4([C])[C][C][C]5C([C])([C])C([C][C]C5([C])C14)=O)[C])[C][C];408.3333:[C]=1[C][C]2[C]3[C]([C][C][C]3[C][C]C2([C])C4([C])[C][C][C]5C([C])([C])C([C][C]C5([C])C14)=O)[C]([C])[C] 438.349780712 CNP0247595 C30H46O2 95.0858:[C7H10]+H+;109.1017:[C8H13]+;121.1014:[C9H15-2H]+;135.1166:[C10H17-2H]+;396.3796:[C29H45+2H]+H+;407.3277:[C29H43O]+;408.3333:[C29H45O-H]+ UHFFFAOYSA ATPZIPUWPLGOBN 287.86842203173944 95.0858_475.7;109.1017_209.3;121.1014_154.6;135.1166_116.6;396.3796_126.1;407.3277_999.0;408.3333_309.2 7 22 1820 1820_CNP0247595 0.8233487974970777 0.7478302975543729 InChI=1S/C30H46O2/c1-19-10-15-30(18-31)17-16-28(6)21(25(30)20(19)2)8-9-23-27(5)13-12-24(32)26(3,4)22(27)11-14-29(23,28)7/h8,18-20,22-23,25H,9-17H2,1-7H3 1392.0;1291.0;1091.0;1044.0;448.0;1244.0;1244.0 2 95.0858:[C]([C])[C]([C])[C][C]=[C];109.1017:[C]1[C][C]([C])[C]([C])[C][C]1;121.1014:[C]1[C][C]([C])[C]([C])[C][C]1[C];135.1166:[C]1[C][C]([C])[C]([C])[C][C]1[C][C];396.3796:[C]1[C]=C2[C]3[C]([C])[C]([C])[C][C][C]3[C][C]C2([C])C4([C])[C][C][C]5C([C])([C])[C][C][C]C5([C])[C]14;407.3277:[C]1[C]=C2[C]3[C]([C])[C][C][C]C3([C][C]C2([C])C4([C])[C][C][C]5C([C])([C])C([C][C]C5([C])[C]14)=O)[C];408.3333:[C]1[C]=C2[C]3[C]([C])[C]([C])[C][C][C]3[C][C]C2([C])C4([C])[C][C][C]5C([C])([C])C([C][C]C5([C])[C]14)=O 438.349780712 CNP0291186 C30H46O2 95.0858:[C7H10]+H+;109.1017:[C8H13]+;121.1014:[C9H15-2H]+;135.1166:[C10H17-2H]+;396.3796:[C29H45+2H]+H+;407.3277:[C29H43O]+;408.3333:[C29H45O-H]+ UHFFFAOYSA TWHPXTKPYPWOTN 287.86842203173944 95.0858_475.7;109.1017_209.3;121.1014_154.6;135.1166_116.6;396.3796_126.1;407.3277_999.0;408.3333_309.2 7 22 1820 1820_CNP0291186 0.8099922688456435 0.7472130910456646 InChI=1S/C30H46O2/c1-25(2)20-9-13-29(6)21-8-12-27(4)17-16-26(3,19-31)18-23(27)30(21,7)14-10-22(29)28(20,5)15-11-24(25)32/h8,19-20,22-23H,9-18H2,1-7H3 1392.0;1291.0;1091.0;1044.0;448.0;1244.0;1392.0 2 95.0858:[C][C]=[C][C]([C])[C][C];109.1017:[C]1[C][C]([C])[C][C][C]1[C];121.1014:[C]1[C][C]([C])[C][C]C1([C])[C];135.1166:[C]1[C]=[C][C]([C])[C]([C])C1([C])[C];396.3796:[C]1[C]=C2C3([C])[C][C][C]4C([C])([C])[C][C][C]C4([C])[C]3[C][C]C2([C])[C]5[C][C]([C])[C][C]C15[C];407.3277:[C]1[C]=C2C3([C])[C][C][C]4[C]([C])C([C][C]C4([C])[C]3[C][C]C2([C])[C]5[C]C([C])([C][C]C15[C])[C])=O;408.3333:[C]1[C]=C2C3([C])[C][C][C]4C([C])([C])C([C][C]C4([C])[C]3[C][C]C2([C])[C]5[C][C]([C])[C][C]C15[C])=O 438.349780712 CNP0135181 C30H46O2 95.0858:[C7H10]+H+;109.1017:[C8H13]+;121.1014:[C9H15-2H]+;135.1166:[C10H14]+H+;396.3796:[C29H45+2H]+H+;407.3277:[C29H43O]+;408.3333:[C29H45O-H]+ UHFFFAOYSA FRJNLOYQCMSRFK 287.63083569121454 95.0858_475.7;109.1017_209.3;121.1014_154.6;135.1166_116.6;396.3796_126.1;407.3277_999.0;408.3333_309.2 7 22 1820 1820_CNP0135181 0.8175392906423596 0.7461979924271824 InChI=1S/C30H46O2/c1-18(2)19-8-9-21(26(19)32)20-12-16-29(6)22(20)10-11-24-28(5)15-14-25(31)27(3,4)23(28)13-17-30(24,29)7/h9,20,22-25,31H,8,10-17H2,1-7H3 1392.0;1044.0;796.0;1044.0;696.0;1156.0;1156.0;1539.0;1492.0 2 95.0858:[C]1[C][C][C]([C])[C]1[C];109.1017:[C][C][C]1[C][C][C][C]1[C];121.1014:[C]1[C][C]C([C])([C])[C][C]1[C];135.1166:[C]1[C][C]C([C])([C])[C]([C])[C]1[C];145.1014:[C]=1[C]C(=C([C])[C])[C]C1[C][C][C];183.1742:[C]1[C][C](C([C])([C])[C]([C])C1([C])[C][C])[O];251.2367:[C]1[C][C](C([C])([C])[C]([C][C][C]([C])[C]([C])[C][C])[C]1[C])[O];407.3277:[C]=1[C]C(=C([C])[C])C(C1[C]2[C][C]C3([C])[C]2[C][C][C]4C([C])([C][C])[C]([C][C]C43[C])[C]([C])[C])=O;408.3333:[C]=1[C]C(=C([C])[C])C(C1[C]2[C][C]C3([C])[C]2[C][C][C]4C([C])([C][C])[C]([C][C]C43[C])[C]([C])[C])=O 438.349780712 CNP0128703 C30H46O2 95.0858:[C7H11]+;109.1017:[C8H13]+;121.1014:[C9H14-H]+;135.1166:[C10H16-H]+;145.1014:[C11H14-H]+;183.1742:[C12H21O+H]+H+;251.2367:[C17H30O]+H+;407.3277:[C29H44O-H]+;408.3333:[C29H44O]+ UHFFFAOYSA PTTPQVVXFQBCKP 287.2400854923196 95.0858_475.7;109.1017_209.3;121.1014_154.6;135.1166_116.6;145.1014_107.0;183.1742_285.4;251.2367_111.8;407.3277_999.0;408.3333_309.2 9 22 1820 1820_CNP0128703 0.8783587417561743 0.7439643549632483 InChI=1S/C30H46O2/c1-19(2)16-21-17-20(18-32-21)22-10-14-30(7)24-8-9-25-27(3,4)26(31)12-13-28(25,5)23(24)11-15-29(22,30)6/h8,16,20-23,25H,9-15,17-18H2,1-7H3 1044.0;1516.0;808.0;1044.0;708.0;1244.0;1392.0 2 95.0858:[C]1[C][C][C]([C])[C]1[C];109.1017:[C]1[C][C]C([C])([C])[C]1[C];121.1014:[C]1[C][C]C([C])([C][C])[C]1[C];135.1166:[C]1[C]=[C][C]([C][C])C([C])([C])[C]1;396.3796:[C]1[C]=C2[C]([C][C]C3([C])[C]([C][C]C23[C])[C]([C][C][C]=C([C])[C])[C])C([C])([C][C])[C]1[C]([C])[C];407.3277:[C]1[C]=C2[C]([C][C]C3([C])[C]([C][C]C23[C])[C][C][C][C]=C([C])[C])C4([C])[C][C]C(C([C])([C])[C]14)=O;408.3333:[C]1[C]=C2[C]([C][C]C3([C])[C]([C][C]C23[C])[C][C][C][C]=C([C])[C])C4([C])[C][C]C(C([C])([C])[C]14)=O 438.349780712 CNP0142211 C30H46O2 95.0858:[C7H11]+;109.1017:[C8H13]+;121.1014:[C9H15-2H]+;135.1166:[C10H14]+H+;396.3796:[C29H46+H]+H+;407.3277:[C29H44O-H]+;408.3333:[C29H44O]+ UHFFFAOYSA WAGHSYJXJAHWPX 286.38027318699244 95.0858_475.7;109.1017_209.3;121.1014_154.6;135.1166_116.6;396.3796_126.1;407.3277_999.0;408.3333_309.2 7 22 1820 1820_CNP0142211 0.81833725321083 0.7439643549632483 InChI=1S/C30H46O2/c1-19(2)15-21-16-20(17-32-21)22-9-11-28(6)24-8-7-23-26(3,4)25(31)10-12-29(23)18-30(24,29)14-13-27(22,28)5/h15,20-24H,7-14,16-18H2,1-6H3 1044.0;1516.0;808.0;1044.0;708.0;1244.0;1392.0 2 95.0858:[C]1[C][C][C]([C])[C]1[C];109.1017:[C]1[C][C]C([C])([C])[C]1[C];121.1014:[C]1[C][C]C([C])([C][C])[C]1[C];135.1166:[C]1[C][C]C2([C])[C]C2([C][C])[C]1;396.3796:[C]1[C][C]([C]([C])[C])C2([C][C])[C]C32[C][C]C4([C])[C]([C][C]C4([C])[C]13)[C]([C][C][C]=C([C])[C])[C];407.3277:[C]1[C][C]2C([C])([C])C([C][C]C32[C]C43[C][C]C5([C])[C]([C][C]C5([C])[C]14)[C][C][C][C]=C([C])[C])=O;408.3333:[C]1[C][C]2C([C])([C])C([C][C]C32[C]C43[C][C]C5([C])[C]([C][C]C5([C])[C]14)[C][C][C][C]=C([C])[C])=O 438.349780712 CNP0421635 C30H46O2 95.0858:[C7H11]+;109.1017:[C8H13]+;121.1014:[C9H15-2H]+;135.1166:[C10H14]+H+;396.3796:[C29H46+H]+H+;407.3277:[C29H44O-H]+;408.3333:[C29H44O]+ UHFFFAOYSA RSAYSUCTFDTOCD 286.38027318699244 95.0858_475.7;109.1017_209.3;121.1014_154.6;135.1166_116.6;396.3796_126.1;407.3277_999.0;408.3333_309.2 7 22 1820 1820_CNP0421635 0.8361038359163026 0.7433684151651593 InChI=1S/C30H46O2/c1-25(2)21-11-15-29(6)22(27(21,4)14-12-23(25)31)9-8-19-24-20(30(7)18-32-30)10-13-26(24,3)16-17-28(19,29)5/h8,20-22,24H,9-18H2,1-7H3 1044.0;1516.0;808.0;1044.0;708.0;1392.0;1392.0 2 95.0858:[C]1[C][C][C]C1([C])[C];109.1017:[C]1[C][C][C]C1([C])[C][C];121.1014:[C]1[C]=[C]C([C])([C])[C]([C])[C]1;135.1166:[C]1[C]=[C]C([C])([C][C])[C]([C])[C]1;396.3796:[C]1[C]=C2[C]3[C]([C][C]C3([C])[C][C]C2([C])C4([C])[C][C][C]([C]([C])[C])C([C])([C][C])[C]14)[C]([C])[C];407.3277:[C]1[C]=C2[C]3[C]([C][C]C3([C])[C][C]C2([C])C4([C])[C][C][C]5C([C])([C])C([C][C]C5([C])[C]14)=O)[C][C];408.3333:[C]1[C]=C2[C]3[C]([C][C]C3([C])[C][C]C2([C])C4([C])[C][C][C]5C([C])([C])C([C][C]C5([C])[C]14)=O)[C][C] 438.349780712 CNP0319843 C30H46O2 95.0858:[C7H11]+;109.1017:[C8H13]+;121.1014:[C9H12]+H+;135.1166:[C10H14]+H+;396.3796:[C29H46+H]+H+;407.3277:[C29H44O-H]+;408.3333:[C29H44O]+ UHFFFAOYSA AIGGYZGIEJLNPJ 286.1508732150164 95.0858_475.7;109.1017_209.3;121.1014_154.6;135.1166_116.6;396.3796_126.1;407.3277_999.0;408.3333_309.2 7 22 1820 1820_CNP0319843 0.8607182155411769 0.7428283130785336 InChI=1S/C30H46O2/c1-19(23-13-15-26(2,3)32-23)20-11-17-30(8)22-9-10-24-27(4,5)25(31)14-16-28(24,6)21(22)12-18-29(20,30)7/h9,12,19-20,23-24H,10-11,13-18H2,1-8H3 1060.0;1044.0;1516.0;1068.0;1044.0;1068.0;1244.0;1244.0;1408.0;1492.0 2 95.0858:[C]1[C][C][C]([C])[C]1[C];109.1017:[C]1[C][C]C([C])([C])[C]1[C];121.1014:[C]1[C][C]([C][C])[C]([C])[C]1[C];135.1166:[C]1[C][C]([C][C])C([C])([C])[C]1[C];145.1014:[C]1[C][C]C2([C])[C][C]=[C][C]C12[C];183.1742:[C]1[C][C]([C]([C])[C]([C])[C][C])OC1([C])[C];251.2367:[C]1[C][C]([C]([C])[C]2[C][C][C]([C])C2([C])[C][C])OC1([C])[C];396.3796:[C]1[C]=C2C(=[C][C]C3([C])[C]([C][C]C23[C])[C]([C])[C][C][C][C]([C])[C])C([C])([C][C])[C]1[C]([C])[C];407.3277:[C]1[C]=C2C(=[C][C]C3([C])[C]([C][C]C23[C])[C][C][C][C][C]([C])[C])C4([C])[C][C]C(C([C])([C])[C]14)=O;408.3333:[C]1[C]=C2C(=[C][C]C3([C])[C]([C][C]C23[C])[C][C][C][C][C]([C])[C])C4([C])[C][C]C(C([C])([C])[C]14)=O 438.349780712 CNP0314116 C30H46O2 95.0858:[C7H11]+;109.1017:[C8H13]+;121.1014:[C9H15-2H]+;135.1166:[C10H17-2H]+;145.1014:[C11H14-H]+;183.1742:[C12H21O+H]+H+;251.2367:[C17H29O+H]+H+;396.3796:[C29H46+H]+H+;407.3277:[C29H43O]+;408.3333:[C29H43O]+H+ UHFFFAOYSA IZNBWUZIKMUEPG 285.942967309196 95.0858_475.7;109.1017_209.3;121.1014_154.6;135.1166_116.6;145.1014_107.0;183.1742_285.4;251.2367_111.8;396.3796_126.1;407.3277_999.0;408.3333_309.2 10 22 1820 1820_CNP0314116 0.819132316498995 0.7394748628536227 InChI=1S/C30H46O2/c1-19-18-32-30-17-16-27(5)22(28(30,6)14-10-20(19)30)8-9-23-26(27,4)15-11-21-25(2,3)13-12-24(31)29(21,23)7/h12-13,19-23H,8-11,14-18H2,1-7H3 1392.0;1516.0;808.0;1392.0;708.0;1439.0;1439.0 2 95.0858:[C](=[C])C([C])([C])[C][C];109.1017:[C](=[C])C([C])([C])[C][C][C];121.1014:[C]1=[C][C][C]([C])[C]C1([C])[C];135.1166:[C]1=[C][C][C]([C])[C]([C])C1([C])[C];396.3796:[C]1[C][C]2C([C])([C][C][C]3[C]([C][C]C23[C])[C]([C])[C])C4([C])[C][C][C](C([C])([C])[C]=[C])[C]([C])[C]14;407.3277:[C]1[C][C]2C([C])([C][C][C]3[C]([C][C]C23[C])[C][C])C4([C])[C][C][C]5C([C])([C])[C]=[C]C(C5([C])[C]14)=O;408.3333:[C]1[C][C]2C([C])([C][C][C]3[C]([C][C]C23[C])[C][C])C4([C])[C][C][C]5C([C])([C])[C]=[C]C(C5([C])[C]14)=O 438.349780712 CNP0418376 C30H46O2 95.0858:[C7H11]+;109.1017:[C8H13]+;121.1014:[C9H12]+H+;135.1166:[C10H14]+H+;396.3796:[C29H46+H]+H+;407.3277:[C29H44O-H]+;408.3333:[C29H44O]+ UHFFFAOYSA VOCLEAMVINKHOU 284.6520963351741 95.0858_475.7;109.1017_209.3;121.1014_154.6;135.1166_116.6;396.3796_126.1;407.3277_999.0;408.3333_309.2 7 22 1820 1820_CNP0418376 0.8668746032658037 0.7393148931928561 InChI=1S/C30H46O2/c1-19-8-14-29-17-16-28(7)27(6)13-9-21-25(3,4)23(31)11-12-26(21,5)22(27)10-15-30(28,32-18-29)24(29)20(19)2/h10,15,19-22,24H,8-9,11-14,16-18H2,1-7H3 1392.0;1516.0;808.0;1392.0;708.0;1539.0;1392.0 2 95.0858:[C]([C])[C]([C])[C][C]=[C];109.1017:[C]1[C][C]([C])[C]([C])[C][C]1;121.1014:[C]1[C][C]C([C])([C])[C][C]1[C];135.1166:[C]1[C][C][C]([C])[C]([C]=[C])[C]1[C];396.3796:[C]([C])C1([C])[C]([C][C]C2([C])[C]1[C]=[C][C]3[C]4[C]([C])[C]([C])[C][C]C4([C][C]C23[C])[C])[C]([C])[C];407.3277:[C]1[C]C(C([C])([C])[C]2[C][C]C3([C])[C]([C]=[C][C]4[C]5[C]([C])[C]([C])[C][C][C]5[C][C]C34[C])C12[C])=O;408.3333:[C]1[C]C(C([C])([C])[C]2[C][C]C3([C])[C]([C]=[C][C]4[C]5[C]([C])[C]([C])[C][C][C]5[C][C]C34[C])C12[C])=O 438.349780712 CNP0115828 C30H46O2 95.0858:[C7H10]+H+;109.1017:[C8H13]+;121.1014:[C9H14-H]+;135.1166:[C10H14]+H+;396.3796:[C29H46+H]+H+;407.3277:[C29H44O-H]+;408.3333:[C29H44O]+ UHFFFAOYSA PKMBOLUTQNQQBP 284.59051790759713 95.0858_475.7;109.1017_209.3;121.1014_154.6;135.1166_116.6;396.3796_126.1;407.3277_999.0;408.3333_309.2 7 22 1820 1820_CNP0115828 0.8151860439161605 0.7393148931928561 InChI=1S/C30H46O2/c1-24(2)14-16-29-17-15-28(7)27(6)12-8-20-25(3,4)23(31)10-11-26(20,5)21(27)9-13-30(28,32-19-29)22(29)18-24/h9,13,20-22H,8,10-12,14-19H2,1-7H3 1392.0;1516.0;808.0;1392.0;708.0;1539.0;1392.0 2 95.0858:[C]([C])[C]([C])[C][C]=[C];109.1017:[C]1[C]C([C])([C])[C][C][C]1;121.1014:[C]1[C][C]C([C])([C])[C][C]1[C];135.1166:[C]1[C][C][C]([C])[C]([C]=[C])[C]1[C];396.3796:[C]([C])C1([C])[C]([C][C]C2([C])[C]1[C]=[C][C]3[C]4[C]C([C])([C])[C][C]C4([C][C]C23[C])[C])[C]([C])[C];407.3277:[C]1[C]C(C([C])([C])[C]2[C][C]C3([C])[C]([C]=[C][C]4[C]5[C]C([C])([C])[C][C][C]5[C][C]C34[C])C12[C])=O;408.3333:[C]1[C]C(C([C])([C])[C]2[C][C]C3([C])[C]([C]=[C][C]4[C]5[C]C([C])([C])[C][C][C]5[C][C]C34[C])C12[C])=O 438.349780712 CNP0247701 C30H46O2 95.0858:[C7H10]+H+;109.1017:[C8H13]+;121.1014:[C9H14-H]+;135.1166:[C10H14]+H+;396.3796:[C29H46+H]+H+;407.3277:[C29H44O-H]+;408.3333:[C29H44O]+ UHFFFAOYSA BFSRJRKZZSIEFP 284.59051790759713 95.0858_475.7;109.1017_209.3;121.1014_154.6;135.1166_116.6;396.3796_126.1;407.3277_999.0;408.3333_309.2 7 22 1820 1820_CNP0247701 0.8151860439161605 0.7366134621233581 InChI=1S/C30H46O2/c1-18-9-12-27(5)15-16-29(7)20(24(27)19(18)2)17-21(31)25-28(6)13-11-23(32)26(3,4)22(28)10-14-30(25,29)8/h9,17,19,22-25,32H,10-16H2,1-8H3 1392.0;1392.0;796.0;1144.0;696.0;796.0;796.0;1492.0 2 95.0858:[C]([C]=[C][C])[C]([C])[C];109.1017:[C]1[C]=[C][C]([C])[C][C]1[C];121.1014:[C]1[C]=C([C])[C]([C])[C][C]1[C];135.1166:[C]1[C]=C([C])[C]([C])[C]C1([C])[C];183.1742:[C]1[C][C](C([C])([C])[C]([C][C])C1([C])[C])[O];251.2367:[C]1[C][C](C([C])([C])[C]([C][C][C]([C])[C]([C])[C][C])[C]1[C])[O];407.3277:[C]1[C]=C([C])[C]([C])[C]2C3=[C]C([C]4C([C])([C][C])[C]([C][C]C4([C])C3([C])[C][C]C12[C])[C]([C])[C])=O;408.3333:[C]1[C]=C([C])[C]([C])[C]2C3=[C]C([C]4C([C])([C][C])[C]([C][C]C4([C])C3([C])[C][C]C12[C])[C]([C])[C])=O 438.349780712 CNP0167301 C30H46O2 95.0858:[C7H11]+;109.1017:[C8H11+H]+H+;121.1014:[C9H14-H]+;135.1166:[C10H16-H]+;183.1742:[C12H21O+H]+H+;251.2367:[C17H30O]+H+;407.3277:[C29H44O-H]+;408.3333:[C29H44O]+ UHFFFAOYSA AVQRRLINRHUOJJ 283.5506339904209 95.0858_475.7;109.1017_209.3;121.1014_154.6;135.1166_116.6;183.1742_285.4;251.2367_111.8;407.3277_999.0;408.3333_309.2 8 22 1820 1820_CNP0167301 0.8857175556386978 0.73600741995055 InChI=1S/C30H46O2/c1-18(2)19-9-12-27(5)15-16-29(7)20(24(19)27)17-21(31)25-28(6)13-11-23(32)26(3,4)22(28)10-14-30(25,29)8/h11,13,19-22,24-25,31H,1,9-10,12,14-17H2,2-8H3 1592.0;1044.0;796.0;1044.0;696.0;796.0;796.0;1592.0 2 95.0858:[C]1[C][C][C]C1([C])[C];109.1017:[C]1[C][C][C]C1([C])[C][C];121.1014:[C]1[C][C](C(=[C])[C])[C][C]1[C];135.1166:[C]1[C][C](C(=[C])[C])[C]C1([C])[C];183.1742:[C]([C])C1([C])[C][C][C]([C])[C]([C][C][O])[C]1;251.2367:[C]1[C][C]([C]([C])[C])[C]([C])[C]2[C]([C][C]C([C])([C])C12[C])[O];407.3277:[C]1[C][C](C(=[C])[C])[C]2[C]([C])C([C])([C][C]C12[C])C3([C])[C][C][C]4C([C])([C])C([C]=[C]C4([C])[C]3)=O;408.3333:[C]1[C][C](C(=[C])[C])[C]2[C]([C])C([C])([C][C]C12[C])C3([C])[C][C][C]4C([C])([C])C([C]=[C]C4([C])[C]3)=O 438.349780712 CNP0181545 C30H46O2 95.0858:[C7H11]+;109.1017:[C8H13]+;121.1014:[C9H14-H]+;135.1166:[C10H16-H]+;183.1742:[C12H20O+2H]+H+;251.2367:[C17H28O+2H]+H+;407.3277:[C29H44O-H]+;408.3333:[C29H44O]+ UHFFFAOYSA OVNLBUJGQPXGOJ 283.3173452288643 95.0858_475.7;109.1017_209.3;121.1014_154.6;135.1166_116.6;183.1742_285.4;251.2367_111.8;407.3277_999.0;408.3333_309.2 8 22 1820 1820_CNP0181545 0.9283340907924308 0.7342491683608041 InChI=1S/C30H46O2/c1-19(2)22(31)9-8-20(3)21-12-14-28(7)24-11-10-23-26(4,5)25(32)13-15-29(23)18-30(24,29)17-16-27(21,28)6/h8-9,11,19-23,31H,10,12-18H2,1-7H3 696.0;1044.0;808.0;708.0;908.0;1156.0;1156.0;1492.0;1492.0 2 95.0858:[C]1[C][C][C]([C])[C]1[C];109.1017:[C](=[C][C][C])[C][C]([C])[C];121.1014:[C](=[C][C]([C])[C])[C][C]([C])[C];135.1166:[C](=[C][C]([C])[C][C])[C][C]([C])[C];145.1014:[C]=1[C][C]([C]([C])[C])C2([C])[C][C]2[C]1;183.1742:[C](=[C][C]([C])[C]([C])[C][C])[C]([C]([C])[C])[O];251.2367:[C](=[C][C]([C])[C]1[C][C][C]([C])C1([C])[C][C])[C]([C]([C])[C])[O];407.3277:[C](=[C][C]([C])[C]1[C][C]C2([C])C3=[C][C][C]4C([C])([C])C([C][C]C54[C]C35[C][C]C12[C])=O)[C][C][C];408.3333:[C](=[C][C]([C])[C]1[C][C]C2([C])C3=[C][C][C]4C([C])([C])C([C][C]C54[C]C35[C][C]C12[C])=O)[C][C][C] 438.349780712 CNP0436157 C30H46O2 95.0858:[C7H11]+;109.1017:[C8H13]+;121.1014:[C9H14-H]+;135.1166:[C10H16-H]+;145.1014:[C11H14-H]+;183.1742:[C12H21O+H]+H+;251.2367:[C17H30O]+H+;407.3277:[C29H41O+H]+H+;408.3333:[C29H41O+2H]+H+ UHFFFAOYSA YJQZBDACDQASEU 282.6405270893343 95.0858_475.7;109.1017_209.3;121.1014_154.6;135.1166_116.6;145.1014_107.0;183.1742_285.4;251.2367_111.8;407.3277_999.0;408.3333_309.2 9 22 1820 1820_CNP0436157 0.8283690838687476 0.7337994112065479 InChI=1S/C30H46O2/c1-20(19-31)9-8-10-21(2)22-13-17-30(7)24-11-12-25-27(3,4)26(32)15-16-28(25,5)23(24)14-18-29(22,30)6/h8-10,19,21-22,25-26,32H,11-18H2,1-7H3 696.0;796.0;1044.0;448.0;1044.0;1044.0;1244.0 2 95.0858:[C]([C]=[C][C][C])=[C][C];109.1017:[C]1[C][C]C([C])([C])[C]1[C];121.1014:[C]([C]=[C][C]([C])[C][C])=[C][C];135.1166:[C]([C]=[C][C]([C])[C][C][C])=[C][C];145.1014:[C]1[C][C]C2([C])[C][C][C]=[C]C12[C];407.3277:[C]([C]=[C][C]([C])[C]1[C][C]C2([C])C=3[C][C][C]([C]([C])[C])C([C])([C][C])C3[C][C]C12[C])=C([C])[C]=O;408.3333:[C]([C]=[C][C]([C])[C]1[C][C]C2([C])C=3[C][C][C]4C([C])([C])[C]([C][C]C4([C])C3[C][C]C12[C])[O])=[C][C] 438.349780712 CNP0357151 C30H46O2 95.0858:[C7H10]+H+;109.1017:[C8H13]+;121.1014:[C9H13]+;135.1166:[C10H15]+;145.1014:[C11H15-2H]+;407.3277:[C29H44O-H]+;408.3333:[C29H45O-H]+ UHFFFAOYSA YWWKREGHNURJMN 282.46739839594403 95.0858_475.7;109.1017_209.3;121.1014_154.6;135.1166_116.6;145.1014_107.0;407.3277_999.0;408.3333_309.2 7 22 1820 1820_CNP0357151 0.8585867430419812 0.7319723932392664 InChI=1S/C30H46O2/c1-18(2)24-20(31)17-27(5)15-16-29(7)19(25(24)27)9-10-22-28(6)13-12-23(32)26(3,4)21(28)11-14-30(22,29)8/h9,12-13,18,20-22,24-25,31H,10-11,14-17H2,1-8H3 1392.0;1392.0;796.0;1392.0;696.0;1156.0;1156.0;1392.0 2 95.0858:[C]([C])([C])[C][C][C]=[C];109.1017:[C][C]=[C][C][C][C]([C])[C];121.1014:[C]([C])([C])[C]1[C][C][C]([C])[C]1;135.1166:[C]([C])([C])[C]1[C][C]C([C])([C])[C]1;183.1742:[C]([C][C]([C])[C][C]([C][C]([C])[C])[O])[C][C];251.2367:[C]([C])[C]([C])[C]([C])[C][C]C1([C])[C][C]([C]([C]([C])[C])[C]1)[O];407.3277:[C]1[C]=C2[C]([C][C]([C])[C])C([C])([C][C]C2([C])C3([C])[C][C][C]4C([C])([C])C([C]=[C]C4([C])[C]13)=O)[C];408.3333:[C]1[C]=C2[C]([C][C]([C])[C])C([C])([C][C]C2([C])C3([C])[C][C][C]4C([C])([C])C([C]=[C]C4([C])[C]13)=O)[C] 438.349780712 CNP0342618 C30H46O2 95.0858:[C7H10]+H+;109.1017:[C8H12]+H+;121.1014:[C9H14-H]+;135.1166:[C10H16-H]+;183.1742:[C12H22O]+H+;251.2367:[C17H30O]+H+;407.3277:[C29H44O-H]+;408.3333:[C29H44O]+ UHFFFAOYSA MITPIWCYKUNMFY 281.7641094532722 95.0858_475.7;109.1017_209.3;121.1014_154.6;135.1166_116.6;183.1742_285.4;251.2367_111.8;407.3277_999.0;408.3333_309.2 8 22 1820 1820_CNP0342618 0.8806593954523299 0.7307101541403765 InChI=1S/C30H46O2/c1-20(19-31)9-8-10-21(2)22-13-17-30(7)24-11-12-25-27(3,4)26(32)15-16-28(25,5)23(24)14-18-29(22,30)6/h9,11,14,19,21-22,25-26,32H,8,10,12-13,15-18H2,1-7H3 796.0;796.0;1044.0;448.0;1156.0;1156.0;1408.0 2 95.0858:[C]([C][C][C][C])=[C][C];109.1017:[C]([C][C][C]([C])[C])=[C][C];121.1014:[C]1[C][C]C([C])([C])[C][C]1[C];135.1166:[C]1[C][C]C([C])([C])[C]([C])[C]1[C];145.1014:[C]1[C][C]C2([C])[C][C]=[C][C]C12[C];407.3277:[C]([C][C][C]([C])[C]1[C][C]C2([C])C3=[C][C][C]([C]([C])[C])C([C])([C][C])C3=[C][C]C12[C])=C([C])[C]=O;408.3333:[C]([C][C][C]([C])[C]1[C][C]C2([C])C3=[C][C][C]4C([C])([C])[C]([C][C]C4([C])C3=[C][C]C12[C])[O])=[C][C] 438.349780712 CNP0369687 C30H46O2 95.0858:[C7H12-H]+;109.1017:[C8H13]+;121.1014:[C9H14-H]+;135.1166:[C10H16-H]+;145.1014:[C11H14-H]+;407.3277:[C29H44O-H]+;408.3333:[C29H45O-H]+ UHFFFAOYSA RMOSHOXMAZYZOK 281.2782254514974 95.0858_475.7;109.1017_209.3;121.1014_154.6;135.1166_116.6;145.1014_107.0;407.3277_999.0;408.3333_309.2 7 22 1820 1820_CNP0369687 0.8546049090077836 0.7302909937893639 InChI=1S/C30H46O2/c1-19(2)9-11-24(31)20(3)21-13-17-30(8)23-10-12-25-27(4,5)26(32)15-16-28(25,6)22(23)14-18-29(21,30)7/h9-10,14,20-21,24-25,31H,11-13,15-18H2,1-8H3 1060.0;1044.0;808.0;708.0;908.0;1156.0;1156.0;1408.0;1144.0 2 95.0858:[C]1[C][C][C]([C])[C]1[C];109.1017:[C]([C]=C([C])[C])[C][C][C];121.1014:[C]([C]=C([C])[C])[C][C]([C])[C];135.1166:[C]([C]=C([C])[C])[C][C]([C])[C][C];145.1014:[C]1[C][C]C2([C])[C][C]=[C][C]C12[C];183.1742:[C]1[C][C]([C]([C])[C]([C])[O])C([C])([C])[C]1[C];251.2367:[C]([C]=C([C])[C])[C]([C]([C])[C]1[C][C][C]([C])C1([C])[C][C])[O];407.3277:[C]([C]=[C][C])[C][C]([C])[C]1[C][C]C2([C])C3=[C][C][C]4C([C])([C])C([C][C]C4([C])C3=[C][C]C12[C])=O;408.3333:[C]([C]=[C][C])[C][C]([C])[C]1[C][C]C2([C])C3=[C][C][C]4C([C])([C])C([C][C]C4([C])C3=[C][C]C12[C])=O 438.349780712 CNP0143921 C30H46O2 95.0858:[C7H11]+;109.1017:[C8H13]+;121.1014:[C9H14-H]+;135.1166:[C10H16-H]+;145.1014:[C11H14-H]+;183.1742:[C12H21O+H]+H+;251.2367:[C17H29O+H]+H+;407.3277:[C29H41O+H]+H+;408.3333:[C29H41O+2H]+H+ UHFFFAOYSA UHHCPWWWCZXVHN 281.1168746353846 95.0858_475.7;109.1017_209.3;121.1014_154.6;135.1166_116.6;145.1014_107.0;183.1742_285.4;251.2367_111.8;407.3277_999.0;408.3333_309.2 9 22 1820 1820_CNP0143921 0.8481686898739534 0.7302909937893639 InChI=1S/C30H46O2/c1-19(2)17-21(31)18-20(3)22-11-15-30(8)24-9-10-25-27(4,5)26(32)13-14-28(25,6)23(24)12-16-29(22,30)7/h9,12,17,20-22,25,31H,10-11,13-16,18H2,1-8H3 1060.0;1044.0;808.0;708.0;908.0;1156.0;1156.0;1408.0;1144.0 2 95.0858:[C]1[C][C][C]([C])[C]1[C];109.1017:C([C])([C])=[C][C][C][C][C];121.1014:C([C])([C])=[C][C][C][C]([C])[C];135.1166:C([C])([C])=[C][C][C][C]([C])[C][C];145.1014:[C]1[C][C]C2([C])[C][C]=[C][C]C12[C];183.1742:[C]1[C][C]([C]([C])[C][C][O])C([C])([C])[C]1[C];251.2367:[C]1[C][C]([C]([C])[C][C]([C]=C([C])[C])[O])C([C])([C][C])[C]1[C];407.3277:[C]1[C]=C2C(=[C][C]C3([C])[C]([C][C]C23[C])[C]([C])[C][C][C]=[C][C])C4([C])[C][C]C(C([C])([C])[C]14)=O;408.3333:[C]1[C]=C2C(=[C][C]C3([C])[C]([C][C]C23[C])[C]([C])[C][C][C]=[C][C])C4([C])[C][C]C(C([C])([C])[C]14)=O 438.349780712 CNP0317415 C30H46O2 95.0858:[C7H11]+;109.1017:[C8H13]+;121.1014:[C9H14-H]+;135.1166:[C10H16-H]+;145.1014:[C11H14-H]+;183.1742:[C12H21O+H]+H+;251.2367:[C17H29O+H]+H+;407.3277:[C29H41O+H]+H+;408.3333:[C29H41O+2H]+H+ UHFFFAOYSA YVQAUEKMAUFOCE 281.1168746353846 95.0858_475.7;109.1017_209.3;121.1014_154.6;135.1166_116.6;145.1014_107.0;183.1742_285.4;251.2367_111.8;407.3277_999.0;408.3333_309.2 9 22 1820 1820_CNP0317415 0.8548638475014155 0.7222812927943063 InChI=1S/C30H46O2/c1-20(2)11-9-12-21(3)13-10-14-22(4)27-23(31)19-25-29(7)18-16-26(32)28(5,6)24(29)15-17-30(25,27)8/h10-11,13-14,24-26,32H,9,12,15-19H2,1-8H3 696.0;696.0;796.0;696.0;960.0;696.0;1408.0;1492.0 2 95.0858:[C]([C])C([C])=[C][C]=[C];109.1017:[C]([C][C]C([C])=[C])=[C][C];121.1014:[C]([C])C([C])=[C][C]=[C][C][C];135.1166:[C]([C][C]C([C])=[C][C]=[C])=[C][C];145.1014:[C][C][C]C([C])=[C][C]=[C]C([C])=[C];183.1742:[C]([C])(C([C])([C])[C]([C])[O])C([C])([C])[C][C];407.3277:[C]([C][C]C([C])=[C][C]=[C]C([C])=C1C([C][C]2C([C])([C][C])[C]([C][C]C21[C])[C]([C])[C])=O)=C([C])[C];408.3333:[C]([C][C]C([C])=[C][C]=[C]C([C])=C1C([C][C]2C([C])([C][C])[C]([C][C]C21[C])[C]([C])[C])=O)=C([C])[C] 438.349780712 CNP0287927 C30H46O2 95.0858:[C7H10]+H+;109.1017:[C8H12]+H+;121.1014:[C9H13]+;135.1166:[C10H14]+H+;145.1014:[C11H14-H]+;183.1742:[C12H21O+H]+H+;407.3277:[C29H44O-H]+;408.3333:[C29H44O]+ UHFFFAOYSA YSFGMSKQXKVXAR 278.0336350368637 95.0858_475.7;109.1017_209.3;121.1014_154.6;135.1166_116.6;145.1014_107.0;183.1742_285.4;407.3277_999.0;408.3333_309.2 8 22 1820 1820_CNP0287927 0.8480408991793392 0.721579330281537 InChI=1S/C30H46O2/c1-22(2)11-8-12-23(3)13-9-14-24(4)15-10-16-25(5)19-20-26-21-29(31)27-17-6-7-18-28(27)30(26)32/h6-7,17-19,21-24,31-32H,8-16,20H2,1-5H3 1672.0;796.0;796.0;808.0;908.0;1836.0;1572.0;1672.0;708.0;348.0 2 95.0858:[C][C][C]C([C])=[C][C];109.1017:[C]([C][C]C([C])=[C])[C][C];111.0445:[C]([C])c([c][c][O])[c][O];121.1014:[C][C][C]C([C])=[C][C][c][c];135.1166:[C]([C][C]C([C])=[C][C][c])[C][C];141.0214:[c]1[c][c]c2c([c]1)c([c][c][c]2)[O];159.0318:[c]1[c][c]c2c([c]1)c([c][c]c2[O])[O];251.2367:[C]([C][C][C]([C])[C][C][C]C([C])=[C][C][c][c][O])[C]([C])[C];407.3277:[c]1[c][c]c2c([c]1)c(c([C][C]=C([C])[C][C][C][C]([C])[C][C][C][C]([C])[C][C][C][C][C])[c][c]2)[O];408.3333:[c]1[c][c]c2c([c]1)c(c([C][C]=C([C])[C][C][C][C]([C])[C][C][C][C]([C])[C][C][C][C][C])[c][c]2)[O] 438.349780712 CNP0092120 C30H46O2 95.0858:[C7H12-H]+;109.1017:[C8H14-H]+;111.0445:[C6H6O2]+H+;121.1014:[C9H13]+;135.1166:[C10H16-H]+;141.0214:[C10H5O]+;159.0318:[C10H7O2]+;251.2367:[C17H29O+H]+H+;407.3277:[C29H41O+H]+H+;408.3333:[C29H41O+2H]+H+ UHFFFAOYSA AEFNZGGBWOQYID 277.7634228757128 95.0858_475.7;109.1017_209.3;111.0445_118.9;121.1014_154.6;135.1166_116.6;141.0214_116.6;159.0318_97.5;251.2367_111.8;407.3277_999.0;408.3333_309.2 10 22 1820 1820_CNP0092120 0.7426822641666632 0.7182249422038436 InChI=1S/C30H46O2/c1-18(2)19-10-12-27(5)20(19)11-13-29(7)22(27)9-8-21-23-24-26(3,4)14-16-30(23,25(31)32-24)17-15-28(21,29)6/h18,21-24H,8-17H2,1-7H3 1144.0;808.0;1492.0;1068.0;1144.0;1068.0;1492.0;796.0;796.0;1244.0 2 95.0858:[C]1[C][C]=C([C])[C]1[C];101.0594:[C]([C])([C])[C]O[C]=O;109.1017:[C]1[C]C([C][C])=[C][C]1[C];111.0445:[C]([C])([C]([C])[C])O[C]=O;121.1014:[C]1[C]C([C]([C])[C])=[C][C]1[C];135.1166:[C]1[C]C([C]([C])[C])=C([C])[C]1[C];145.1014:[C]1[C][C]=C2[C][C][C]([C])[C]C12[C];396.3796:[C]1[C][C]2[C]3[C]C([C])([C])[C][C][C]3[C][C]C2([C])C4([C])[C][C]C5=C([C][C]C5([C])[C]14)[C]([C])[C];407.3277:[C]1[C][C]2[C]3[C]C([C])([C])[C][C]C3([C][C]C2([C])C4([C])[C][C]C5=C([C][C]C5([C])[C]14)[C][C])[C]=O;408.3333:[C]1[C][C]2[C]3[C]C([C])([C])[C][C]C3([C][C]C2([C])C4([C])[C][C]C5=C([C][C]C5([C])[C]14)[C][C])[C]=O 438.349780712 CNP0279124 C30H46O2 95.0858:[C7H9+H]+H+;101.0594:[C5H7O2+H]+H+;109.1017:[C8H11+H]+H+;111.0445:[C6H8O2-H]+;121.1014:[C9H14-H]+;135.1166:[C10H16-H]+;145.1014:[C11H15-2H]+;396.3796:[C29H46+H]+H+;407.3277:[C29H43O]+;408.3333:[C29H43O]+H+ UHFFFAOYSA PWFUNAZBASMUDL 276.4721908863623 95.0858_475.7;101.0594_109.4;109.1017_209.3;111.0445_118.9;121.1014_154.6;135.1166_116.6;145.1014_107.0;396.3796_126.1;407.3277_999.0;408.3333_309.2 10 22 1820 1820_CNP0279124 0.8298025612260842 0.7176211285074586 InChI=1S/C30H46O2/c1-2-3-4-5-6-7-8-9-11-16-25-19-20-28(26(23-25)24-29(31)32)30(21-14-15-22-30)27-17-12-10-13-18-27/h7-8,10,12-13,17-18,25-26,28H,2-6,9,11,14-16,19-24H2,1H3,(H,31,32) 1256.0;796.0;1144.0;796.0;808.0;908.0;1244.0;1244.0;1244.0;348.0 2 95.0858:[C]([C])[C][C][C][C]=[C];101.0594:[C][C][C][C]C(=O)[O];109.1017:[C]([C])[C][C][C][C]=[C][C];111.0445:[C]([C])[C][C][C]C(=O)[O];121.1014:[C]([C])[C][C]=[C][C][C][C][C];135.1166:[C]([C])[C][C][C]=[C][C][C][C][C];145.1014:[c]1[c][c][c]c([c]1)[C]2[C][C][C][C]2;251.2367:[C]([C])[C][C][C][C][C]=[C][C][C][C][C]([C])[C][C][C][C]=O;407.3277:[C]([C])[C][C][C][C]=[C][C][C][C][C]1[C][C][C]([C]([C]1)[C][C]=O)C2([C][C][C][C]2)c3[c][c][c][c][c]3;408.3333:[C]([C])[C][C][C][C]=[C][C][C][C][C]1[C][C][C]([C]([C]1)[C][C]=O)C2([C][C][C][C]2)c3[c][c][c][c][c]3 438.349780712 CNP0422510 C30H46O2 95.0858:[C7H12-H]+;101.0594:[C5H7O2+H]+H+;109.1017:[C8H14-H]+;111.0445:[C6H9O2-2H]+;121.1014:[C9H15-2H]+;135.1166:[C10H17-2H]+;145.1014:[C11H13]+;251.2367:[C17H28O+2H]+H+;407.3277:[C29H41O+H]+H+;408.3333:[C29H41O+2H]+H+ UHFFFAOYSA JXFMSYQRXUUOOG 276.23975995042946 95.0858_475.7;101.0594_109.4;109.1017_209.3;111.0445_118.9;121.1014_154.6;135.1166_116.6;145.1014_107.0;251.2367_111.8;407.3277_999.0;408.3333_309.2 10 22 1820 1820_CNP0422510 0.7865081950358302 0.7147373573686353 InChI=1S/C30H46O2/c1-18(2)19-11-14-27(5)20(19)12-16-29(7)22(27)9-10-23-28(6)15-13-24(32)26(3,4)25(28)21(31)17-30(23,29)8/h12,16,18,22-25,32H,9-11,13-15,17H2,1-8H3 1392.0;796.0;1144.0;696.0;796.0;960.0;1044.0;1492.0 2 95.0858:[C][C]C([C]([C])[C])=[C];109.1017:[C]1[C]C([C][C])=[C][C]1[C];121.1014:[C]1[C]C([C]([C])[C])=[C][C]1[C];135.1166:[C]1[C]C([C]([C])[C])=C([C])[C]1[C];145.1014:[C]1[C][C]=C2[C]=[C][C]([C])[C]C12[C];183.1742:[C]([C])[C]C1([C])[C][C][C](C([C])([C])[C]1)[O];407.3277:[C]1[C][C]2C3([C])[C][C]C([C]([C])[C])=C3[C]=[C]C2([C])C4([C])[C]C([C]([C]([C])[C])C([C])([C][C])[C]14)=O;408.3333:[C]1[C][C]2C3([C])[C][C]C([C]([C])[C])=C3[C]=[C]C2([C])C4([C])[C]C([C]([C]([C])[C])C([C])([C][C])[C]14)=O 438.349780712 CNP0196193 C30H46O2 95.0858:[C7H11]+;109.1017:[C8H11+H]+H+;121.1014:[C9H14-H]+;135.1166:[C10H15]+;145.1014:[C11H13]+;183.1742:[C12H21O+H]+H+;407.3277:[C29H44O-H]+;408.3333:[C29H44O]+ UHFFFAOYSA INOQPWGBFWQEMR 275.12968638166853 95.0858_475.7;109.1017_209.3;121.1014_154.6;135.1166_116.6;145.1014_107.0;183.1742_285.4;407.3277_999.0;408.3333_309.2 8 22 1820 1820_CNP0196193 0.8560313156529722 0.7039062185501764 InChI=1S/C30H46O2/c1-25(2)12-8-13-27(5)20(25)11-14-29(7)21(27)10-9-19-22-23-26(3,4)15-17-30(22,24(31)32-23)18-16-28(19,29)6/h8,12,19-23H,9-11,13-18H2,1-7H3 1392.0;808.0;1492.0;1068.0;1144.0;1068.0;1492.0;796.0;796.0 2 95.0858:[C](=[C])C([C])([C])[C][C];101.0594:[C]([C])([C])[C]O[C]=O;109.1017:[C]1=[C][C][C]([C])[C][C]1[C];111.0445:[C]([C])([C]([C])[C])O[C]=O;121.1014:[C]1=[C][C][C]([C])[C]C1([C])[C];135.1166:[C]1=[C][C][C]([C])[C]([C])C1([C])[C];396.3796:[C]1[C][C]2[C]3[C]C([C])([C])[C][C][C]3[C][C]C2([C])C4([C])[C][C][C]5C([C])([C])[C]=[C][C]C5([C])[C]14;407.3277:[C]1[C][C]2[C]3[C]C([C])([C])[C][C]C3([C][C]C2([C])C4([C])[C][C][C]5[C]([C])[C]=[C][C]C5([C])[C]14)[C]=O;408.3333:[C]1[C][C]2[C]3[C]C([C])([C])[C][C]C3([C][C]C2([C])C4([C])[C][C][C]5[C]([C])[C]=[C][C]C5([C])[C]14)[C]=O 438.349780712 CNP0120451 C30H46O2 95.0858:[C7H11]+;101.0594:[C5H7O2+H]+H+;109.1017:[C8H11+H]+H+;111.0445:[C6H8O2-H]+;121.1014:[C9H14-H]+;135.1166:[C10H16-H]+;396.3796:[C29H46+H]+H+;407.3277:[C29H43O]+;408.3333:[C29H43O]+H+ UHFFFAOYSA NIRLSRFPHWSSHG 270.9603676864069 95.0858_475.7;101.0594_109.4;109.1017_209.3;111.0445_118.9;121.1014_154.6;135.1166_116.6;396.3796_126.1;407.3277_999.0;408.3333_309.2 9 22 1820 1820_CNP0120451 0.8375788830618749 0.7028583700002772 InChI=1S/C30H46O2/c1-18(2)19-10-13-26(3)16-17-28(5)20(24(19)26)8-9-21-27(4)14-12-23-30(7,25(31)32-23)22(27)11-15-29(21,28)6/h19-24H,1,8-17H2,2-7H3 1044.0;808.0;1068.0;1044.0;796.0;1068.0;796.0;796.0 2 95.0858:[C]1[C][C][C]C1([C])[C];109.1017:[C]1[C][C][C]C1([C])[C][C];111.0445:[C][C][C]1[C]([C])C(=O)O1;121.1014:[C]1[C][C](C(=[C])[C])[C][C]1[C];135.1166:[C]1[C][C](C(=[C])[C])[C]C1([C])[C];396.3796:[C]1[C][C]2[C]3[C]([C][C]C3([C])[C][C]C2([C])C4([C])[C][C][C]5C([C])([C][C][C][C]5[C])[C]14)C(=[C])[C];407.3277:[C]1[C][C]2[C]3[C]([C][C]C3([C])[C][C]C2([C])C4([C])[C][C][C]5C([C])([C][C][C]C5([C])[C]=O)[C]14)[C]=[C];408.3333:[C]1[C][C]2[C]3[C]([C][C]C3([C])[C][C]C2([C])C4([C])[C][C][C]5C([C])([C][C][C]C5([C])[C]=O)[C]14)[C]=[C] 438.349780712 CNP0301349 C30H46O2 95.0858:[C7H11]+;109.1017:[C8H13]+;111.0445:[C6H8O2-H]+;121.1014:[C9H14-H]+;135.1166:[C10H16-H]+;396.3796:[C29H46+H]+H+;407.3277:[C29H43O]+;408.3333:[C29H43O]+H+ UHFFFAOYSA NSMXRZALRASABN 270.5570107890277 95.0858_475.7;109.1017_209.3;111.0445_118.9;121.1014_154.6;135.1166_116.6;396.3796_126.1;407.3277_999.0;408.3333_309.2 8 22 1820 1820_CNP0301349 0.852083739817112 0.7028583700002772 InChI=1S/C30H46O2/c1-18(2)19-10-14-26(3)20(19)11-16-28(5)21(26)8-9-22-27(4)15-13-24-30(7,25(31)32-24)23(27)12-17-29(22,28)6/h19-24H,1,8-17H2,2-7H3 1044.0;808.0;1068.0;1044.0;796.0;1068.0;796.0;796.0 2 95.0858:[C]1[C][C][C]([C])[C]1[C];109.1017:[C]1[C][C][C]([C][C])[C]1[C];111.0445:[C][C][C]1[C]([C])C(=O)O1;121.1014:[C]1[C][C](C(=[C])[C])[C][C]1[C];135.1166:[C]1[C][C](C(=[C])[C])[C]([C])[C]1[C];396.3796:[C]1[C][C]2C3([C])[C][C][C](C(=[C])[C])[C]3[C][C]C2([C])C4([C])[C][C][C]5C([C])([C][C][C][C]5[C])[C]14;407.3277:[C]1[C][C]2C3([C])[C][C][C]([C]=[C])[C]3[C][C]C2([C])C4([C])[C][C][C]5C([C])([C][C][C]C5([C])[C]=O)[C]14;408.3333:[C]1[C][C]2C3([C])[C][C][C]([C]=[C])[C]3[C][C]C2([C])C4([C])[C][C][C]5C([C])([C][C][C]C5([C])[C]=O)[C]14 438.349780712 CNP0388896 C30H46O2 95.0858:[C7H11]+;109.1017:[C8H13]+;111.0445:[C6H8O2-H]+;121.1014:[C9H14-H]+;135.1166:[C10H16-H]+;396.3796:[C29H46+H]+H+;407.3277:[C29H43O]+;408.3333:[C29H43O]+H+ UHFFFAOYSA UDOGJERUGCSNPD 270.5570107890277 95.0858_475.7;109.1017_209.3;111.0445_118.9;121.1014_154.6;135.1166_116.6;396.3796_126.1;407.3277_999.0;408.3333_309.2 8 22 1820 1820_CNP0388896 0.852083739817112 0.69892403818139 InChI=1S/C30H46O2/c1-18(2)21-9-13-28(7)25-22(32-23(31)10-12-27(21,25)6)16-29-17-30(28,29)15-14-26(5)11-8-19(3)20(4)24(26)29/h19-22,24-25H,1,8-17H2,2-7H3 1392.0;808.0;1492.0;1068.0;1044.0;1068.0;1492.0;1244.0;1244.0 2 95.0858:C(=[C])([C])[C][C]([C])[C];101.0594:[C][C]C(=O)O[C][C];109.1017:[C]1[C][C][C]([C])[C][C]1[C];111.0445:[C]([C]C(=O)O[C])[C][C];121.1014:[C]1[C][C][C]([C])[C]C1([C])[C];135.1166:[C]1[C][C][C]([C])[C]C1([C])[C][C];396.3796:[C]1[C][C]([C])[C]([C])[C]2C1([C])[C][C]C34[C]C24[C][C][C]5C([C])([C][C])[C]([C][C]C53[C])C(=[C])[C];407.3277:[C]1[C][C]([C])[C]([C])[C]2C1([C])[C][C]C34[C]C24[C][C][C]5C([C])([C][C][C]=O)[C]([C][C]C53[C])[C]=[C];408.3333:[C]1[C][C]([C])[C]([C])[C]2C1([C])[C][C]C34[C]C24[C][C][C]5C([C])([C][C][C]=O)[C]([C][C]C53[C])[C]=[C] 438.349780712 CNP0318819 C30H46O2 95.0858:[C7H11]+;101.0594:[C5H7O2+H]+H+;109.1017:[C8H13]+;111.0445:[C6H8O2-H]+;121.1014:[C9H15-2H]+;135.1166:[C10H17-2H]+;396.3796:[C29H46+H]+H+;407.3277:[C29H43O]+;408.3333:[C29H43O]+H+ UHFFFAOYSA NIBNZFYWFTYEOH 269.0425363204803 95.0858_475.7;101.0594_109.4;109.1017_209.3;111.0445_118.9;121.1014_154.6;135.1166_116.6;396.3796_126.1;407.3277_999.0;408.3333_309.2 9 22 1820 1820_CNP0318819 0.8315226754219746 0.6979357038493629 InChI=1S/C30H46O2/c1-20-9-8-10-21-27(20,4)12-11-22-28(21,5)16-18-30(7)23-19-26(3,24(31)32)14-13-25(23,2)15-17-29(22,30)6/h8-9,21-23H,1,10-19H2,2-7H3,(H,31,32) 1639.0;1144.0;696.0;808.0;1044.0;908.0;696.0;696.0;1492.0 2 95.0858:[C](=[C])C(=[C])[C]([C])[C];101.0594:C([C])([C])([C])C(=O)[O];109.1017:[C]1[C][C]([C])[C][C][C]1[C];121.1014:[C]1=[C][C][C]C([C])([C])C1=[C];135.1166:[C]1=[C][C][C]C([C])([C][C])C1=[C];145.1014:[C]1=[C][C][C]([C]([C])C1=[C])[C]([C])[C];251.2367:[C]1[C]C2([C])[C][C][C]([C])C([C])([C][C])[C]2[C]C1([C])[C][O];407.3277:[C]1=[C][C][C]2C([C])([C][C][C]3C2([C])[C][C]C4([C])[C]5[C]C([C])([C][C][C]5[C][C]C34[C])[C]=O)C1=[C];408.3333:[C]1=[C][C][C]2C([C])([C][C][C]3C2([C])[C][C]C4([C])[C]5[C]C([C])([C][C][C]5[C][C]C34[C])[C]=O)C1=[C] 438.349780712 CNP0384307 C30H46O2 95.0858:[C7H9+H]+H+;101.0594:[C5H8O2]+H+;109.1017:[C8H12]+H+;121.1014:[C9H12]+H+;135.1166:[C10H14]+H+;145.1014:[C11H14-H]+;251.2367:[C17H28O+2H]+H+;407.3277:[C29H41O+H]+H+;408.3333:[C29H41O+2H]+H+ UHFFFAOYSA OILYITYWDFELBV 268.6620887168851 95.0858_475.7;101.0594_109.4;109.1017_209.3;121.1014_154.6;135.1166_116.6;145.1014_107.0;251.2367_111.8;407.3277_999.0;408.3333_309.2 9 22 1820 1820_CNP0384307 0.8880668168598574 0.6961415552033924 InChI=1S/C30H46O2/c1-18-10-15-30-17-16-28(6)20(24(30)19(18)2)8-9-22-27(5)13-12-23(32-25(30)31)26(3,4)21(27)11-14-29(22,28)7/h8,18-19,21-24H,9-17H2,1-7H3 1392.0;808.0;1492.0;1068.0;1392.0;1068.0;1492.0;1392.0;1392.0 2 95.0858:[C]([C])[C]([C])[C][C]=[C];101.0594:[C]([C])([C])[C]O[C]=O;109.1017:[C]([C])([C])[C]([C])[C][C]=[C];111.0445:C([C])([C])([C])[C]O[C]=O;121.1014:[C]1[C]=[C][C]([C])C([C])([C])[C]1;135.1166:[C]1[C][C]([C])[C]([C])[C]([C]=[C])[C]1;396.3796:[C]1[C]=C2[C]3[C]([C])[C]([C])[C][C][C]3[C][C]C2([C])C4([C])[C][C][C]5C([C])([C])[C][C][C]C5([C])[C]14;407.3277:[C]1[C]=C2[C]3[C]([C])[C][C][C]C3([C][C]C2([C])C4([C])[C][C][C]5C([C])([C])[C][C][C]C5([C])[C]14)[C]=O;408.3333:[C]1[C]=C2[C]3[C]([C])[C][C][C]C3([C][C]C2([C])C4([C])[C][C][C]5C([C])([C])[C][C][C]C5([C])[C]14)[C]=O 438.349780712 CNP0310038 C30H46O2 95.0858:[C7H10]+H+;101.0594:[C5H7O2+H]+H+;109.1017:[C8H12]+H+;111.0445:[C6H8O2-H]+;121.1014:[C9H12]+H+;135.1166:[C10H14]+H+;396.3796:[C29H46+H]+H+;407.3277:[C29H43O]+;408.3333:[C29H43O]+H+ UHFFFAOYSA VYZWWQXICOFCOH 267.97145243042416 95.0858_475.7;101.0594_109.4;109.1017_209.3;111.0445_118.9;121.1014_154.6;135.1166_116.6;396.3796_126.1;407.3277_999.0;408.3333_309.2 9 22 1820 1820_CNP0310038 0.8043605495235193 0.6804054547605322 InChI=1S/C30H46O2/c1-18(2)21-14-19-10-11-24-27(3,4)12-9-13-29(24,7)22(19)17-23(21)32-26-16-20-15-25(31)30(26,8)28(20,5)6/h14,17-18,20,24-26,31H,9-13,15-16H2,1-8H3 1592.0;796.0;1044.0;696.0;1156.0;820.0;1056.0 2 95.0858:[C]([C][C])C([C])([C])[C];109.1017:[C]1[C][C][C]([C])[C][C]1[C];121.1014:[C]1([C][C][C]([C])C1([C])[C])[C];135.1166:[C]12[C][C]C([C])([C][C]1)C2([C])[C];145.1014:[C][C]c1[c]c([C]([C])[C])[c][c][c]1;407.3277:[C]1[C]c2[c]c([C]([C])[C])c([c]c2C3([C])[C][C][C]C([C])([C])[C]13)O[C]4[C][C]([C])C([C])([C])[C]4[C];408.3333:[C]1[C]c2[c]c([C]([C])[C])c([c]c2C3([C])[C][C][C]C([C])([C])[C]13)O[C]4[C][C]([C])C([C])([C])[C]4[C] 438.349780712 CNP0341390 C30H46O2 95.0858:[C7H13-2H]+;109.1017:[C8H13]+;121.1014:[C9H14-H]+;135.1166:[C10H16-H]+;145.1014:[C11H13]+;407.3277:[C29H44O-H]+;408.3333:[C29H44O]+ UHFFFAOYSA UIKNKYMMENGHMR 261.91402681095764 95.0858_475.7;109.1017_209.3;121.1014_154.6;135.1166_116.6;145.1014_107.0;407.3277_999.0;408.3333_309.2 7 22 1820 1820_CNP0341390 0.7318369327964788 0.6782395195358902 InChI=1S/C30H46O2/c1-19(2)23-17-24-22(15-21-9-13-30(32,14-10-21)20(3)4)16-27-28(5,6)11-8-12-29(27,7)25(24)18-26(23)31/h9,17-20,22,27,31-32H,8,10-16H2,1-7H3 1492.0;1156.0;808.0;1044.0;908.0;708.0;708.0 2 95.0858:[C]([C])[C]([C])[C]([C])[C];109.1017:[C]1[C][C][C]([C])[C][C]1[C];121.1014:[C]1[C]=[C][C][C][C]1[C]([C])[C];135.1166:[C]1[C]=C([C][C][C]1[C]([C])[C])[C];251.2367:[C]1[C]=C([C][C]C1([C]([C])[C])[O])[C][C][C][C]C([C])([C])[C];407.3277:[C]1[C][C]C2([C])c3[c][c]c([c]c3[C]([C]C4=[C][C]C([C][C]4)([C]([C])[C])[O])[C][C]2C1([C])[C])[C][C];408.3333:[C]1[C][C]C2([C])c3[c][c]c([c]c3[C]([C]C4=[C][C]C([C][C]4)([C]([C])[C])[O])[C][C]2C1([C])[C])[C][C] 438.349780712 CNP0283290 C30H46O2 95.0858:[C7H12-H]+;109.1017:[C8H13]+;121.1014:[C9H13]+;135.1166:[C10H15]+;251.2367:[C17H29O+H]+H+;407.3277:[C29H41O+H]+H+;408.3333:[C29H41O+2H]+H+ UHFFFAOYSA IYKBYZQSSGTINJ 261.0802756813502 95.0858_475.7;109.1017_209.3;121.1014_154.6;135.1166_116.6;251.2367_111.8;407.3277_999.0;408.3333_309.2 7 22 1820 1820_CNP0283290 0.7288724021692925 0.67066191786274 InChI=1S/C30H46O2/c1-3-5-6-7-8-9-10-11-12-13-14-18-21-24-27-30(32)28-25-22-19-16-15-17-20-23-26-29(31)4-2/h1-2,5-6,24,27,29-32H,7-23,26H2 896.0;448.0;448.0;1197.0;1197.0;348.0;348.0;696.0 2 95.0858:C(#[C])[C]=[C][C][C][C];109.1017:C(#[C])[C]=[C][C][C][C][C];121.1014:C(#[C])[C]=[C][C][C][C][C][C];135.1166:C(#[C])[C]=[C][C][C][C][C][C][C];183.1742:[C]([C])[C][C][C][C][C][C][C][C]=[C][C][O];251.2367:[C]([C])[C][C][C][C][C][C][C][C][C]=[C][C](C#C[C][C])[O];407.3277:C(#[C])[C][C][C][C][C][C][C][C][C]C#C[C]([C]=[C][C][C][C][C][C][C][C][C][C][C][C]=[C][C])[O];408.3333:C(#[C])[C][C][C][C][C][C][C][C][C]C#C[C]([C]=[C][C][C][C][C][C][C][C][C][C][C][C]=[C][C])[O] 438.349780712 CNP0431488 C30H46O2 95.0858:[C7H9+H]+H+;109.1017:[C8H11+H]+H+;121.1014:[C9H13]+;135.1166:[C10H15]+;183.1742:[C12H22O]+H+;251.2367:[C17H28O+2H]+H+;407.3277:[C29H43O]+;408.3333:[C29H43O]+H+ UHFFFAOYSA MIFKGQLHVZYZOP 258.1633676026477 95.0858_475.7;109.1017_209.3;121.1014_154.6;135.1166_116.6;183.1742_285.4;251.2367_111.8;407.3277_999.0;408.3333_309.2 8 22 1820 1820_CNP0431488 0.7625397741672267 0.6685163252914511 InChI=1S/C30H46O2/c1-18(2)19-11-13-27(5)15-16-28(6)20(25(19)27)9-10-22-29(28,7)14-12-21-26(3,4)23(31)17-24(32)30(21,22)8/h19-22,25H,1,9-17H2,2-8H3 1044.0;1539.0;1091.0;1044.0;796.0;1091.0;796.0;796.0 2 95.0858:[C]1[C][C][C]C1([C])[C];109.1017:[C]1[C][C][C]C1([C])[C][C];111.0445:C([C][C]=O)([C]([C])[C])=O;121.1014:[C]1[C][C](C(=[C])[C])[C][C]1[C];135.1166:[C]1[C][C](C(=[C])[C])[C]C1([C])[C];396.3796:[C]1[C][C]2[C]3[C]([C][C]C3([C])[C][C]C2([C])C4([C])[C][C][C]([C]([C])[C])C([C])([C]14)[C][C])C(=[C])[C];407.3277:[C]1[C][C]2[C]3[C]([C][C]C3([C])[C][C]C2([C])C4([C])[C][C][C]5C([C])([C])[C][C]C(C5([C])[C]14)=O)[C]=[C];408.3333:[C]1[C][C]2[C]3[C]([C][C]C3([C])[C][C]C2([C])C4([C])[C][C][C]5C([C])([C])[C][C]C(C5([C])[C]14)=O)[C]=[C] 438.349780712 CNP0199962 C30H46O2 95.0858:[C7H11]+;109.1017:[C8H13]+;111.0445:[C6H8O2-H]+;121.1014:[C9H14-H]+;135.1166:[C10H16-H]+;396.3796:[C29H46+H]+H+;407.3277:[C29H43O]+;408.3333:[C29H43O]+H+ UHFFFAOYSA XEMZJOMDKONECD 257.33744713668125 95.0858_475.7;109.1017_209.3;111.0445_118.9;121.1014_154.6;135.1166_116.6;396.3796_126.1;407.3277_999.0;408.3333_309.2 8 22 1820 1820_CNP0199962 0.7804081749118582 0.667341618151173 InChI=1S/C30H46O2/c1-18(2)19-11-14-28(6)24(32)17-30(8)20(25(19)28)9-10-22-27(5)15-13-23(31)26(3,4)21(27)12-16-29(22,30)7/h13,15,19-22,24-25,32H,1,9-12,14,16-17H2,2-8H3 1392.0;796.0;1144.0;696.0;796.0;1056.0 2 95.0858:C(=[C])([C])[C][C][C][C];109.1017:[C]1[C][C]([C]=[C])[C][C]1[C];121.1014:[C]1[C][C](C(=[C])[C])[C][C]1[C];135.1166:[C]1[C][C](C(=[C])[C])[C]C1([C])[C];407.3277:[C]1[C][C]([C]2[C]([C][C][C]2[C])C(=[C])[C])C([C])([C])C3([C])[C][C][C]4C([C])([C])C([C]=[C]C4([C])[C]13)=O;408.3333:[C]1[C][C]([C]2[C]([C][C][C]2[C])C(=[C])[C])C([C])([C])C3([C])[C][C][C]4C([C])([C])C([C]=[C]C4([C])[C]13)=O 438.349780712 CNP0279791 C30H46O2 95.0858:[C7H10]+H+;109.1017:[C8H11+H]+H+;121.1014:[C9H14-H]+;135.1166:[C10H14]+H+;407.3277:[C29H44O-H]+;408.3333:[C29H44O]+ UHFFFAOYSA KWNDBOQDSHKSCT 256.88525752638174 95.0858_475.7;109.1017_209.3;121.1014_154.6;135.1166_116.6;407.3277_999.0;408.3333_309.2 6 22 1820 1820_CNP0279791 0.9081305323291061 0.6655804310614487 InChI=1S/C30H46O2/c1-19(2)9-11-24(31)20(3)21-13-17-30(8)23-10-12-25-27(4,5)26(32)15-16-28(25,6)22(23)14-18-29(21,30)7/h9,20-21,25H,10-18H2,1-8H3 1044.0;1539.0;1091.0;1044.0;1091.0;1244.0;1244.0;1244.0 2 95.0858:[C]1[C][C][C]([C])[C]1[C];109.1017:[C]1[C][C]C([C])([C])[C]1[C];121.1014:[C]1[C][C]C([C])([C][C])[C]1[C];135.1166:[C]1[C][C]([C][C])C([C])([C])[C]1[C];145.1014:[C]1[C][C]C2([C])[C][C][C]=[C]C12[C];396.3796:[C]([C]=C([C])[C])[C][C]([C])[C]1[C][C]C2([C])C=3[C][C][C]([C]([C])[C])C([C])([C][C])C3[C][C]C12[C];407.3277:[C]([C]=[C][C])[C][C]([C])[C]1[C][C]C2([C])C=3[C][C][C]4C([C])([C])C([C][C]C4([C])C3[C][C]C12[C])=O;408.3333:[C]([C]=[C][C])[C][C]([C])[C]1[C][C]C2([C])C=3[C][C][C]4C([C])([C])C([C][C]C4([C])C3[C][C]C12[C])=O 438.349780712 CNP0148288 C30H46O2 95.0858:[C7H11]+;109.1017:[C8H13]+;121.1014:[C9H15-2H]+;135.1166:[C10H17-2H]+;145.1014:[C11H15-2H]+;396.3796:[C29H46+H]+H+;407.3277:[C29H43O]+;408.3333:[C29H43O]+H+ UHFFFAOYSA PUCBHXZDWTYXPB 256.2073094008784 95.0858_475.7;109.1017_209.3;121.1014_154.6;135.1166_116.6;145.1014_107.0;396.3796_126.1;407.3277_999.0;408.3333_309.2 8 22 1820 1820_CNP0148288 0.7806708233986601 0.6655804310614487 InChI=1S/C30H46O2/c1-19(2)17-21(31)18-20(3)22-11-15-30(8)24-9-10-25-27(4,5)26(32)13-14-28(25,6)23(24)12-16-29(22,30)7/h12,17,20,22,24-25H,9-11,13-16,18H2,1-8H3 1044.0;1539.0;1091.0;1044.0;1091.0;1244.0;1244.0;1244.0 2 95.0858:[C]1[C][C][C]([C])[C]1[C];109.1017:[C]1[C][C]C([C])([C])[C]1[C];121.1014:[C]1[C][C]([C][C])[C]([C])[C]1[C];135.1166:[C]1[C][C]([C]([C])[C])[C]([C])[C]1[C];145.1014:[C]1[C][C]C2([C])[C][C]=[C][C]C12[C];396.3796:[C]1[C][C]2C(=[C][C]C3([C])[C]([C][C]C23[C])[C]([C])[C][C][C]=C([C])[C])C([C])([C][C])[C]1[C]([C])[C];407.3277:[C]1[C][C]2C(=[C][C]C3([C])[C]([C][C]C23[C])[C]([C])[C][C][C]=[C][C])C4([C])[C][C]C(C([C])([C])[C]14)=O;408.3333:[C]1[C][C]2C(=[C][C]C3([C])[C]([C][C]C23[C])[C]([C])[C][C][C]=[C][C])C4([C])[C][C]C(C([C])([C])[C]14)=O 438.349780712 CNP0229207 C30H46O2 95.0858:[C7H11]+;109.1017:[C8H13]+;121.1014:[C9H15-2H]+;135.1166:[C10H17-2H]+;145.1014:[C11H15-2H]+;396.3796:[C29H46+H]+H+;407.3277:[C29H43O]+;408.3333:[C29H43O]+H+ UHFFFAOYSA BNDKTJICWITGHR 256.2073094008784 95.0858_475.7;109.1017_209.3;121.1014_154.6;135.1166_116.6;145.1014_107.0;396.3796_126.1;407.3277_999.0;408.3333_309.2 8 22 1820 1820_CNP0229207 0.7868138018308822 0.6637314986296765 InChI=1S/C30H46O2/c1-18(2)19-17-24(32)28(6)15-16-29(7)20(25(19)28)9-10-22-27(5)13-12-23(31)26(3,4)21(27)11-14-30(22,29)8/h9,19,21-22,24-25,32H,1,10-17H2,2-8H3 1492.0;796.0;1492.0;696.0;1056.0;1056.0 2 95.0858:[C]([C])[C]([C])[C]([C])[C];109.1017:[C]([C])[C]([C])[C]([C])[C][C];121.1014:C(=[C])([C])[C]1[C][C][C]([C])[C]1;135.1166:C(=[C])([C])[C]1[C][C]C([C])([C])[C]1;407.3277:[C]1[C]=C2[C]([C]([C])C(=[C])[C])[C]([C])[C][C]C2([C])C3([C])[C][C][C]4C([C])([C])C([C][C]C4([C])[C]13)=O;408.3333:[C]1[C]=C2[C]([C]([C])C(=[C])[C])[C]([C])[C][C]C2([C])C3([C])[C][C][C]4C([C])([C])C([C][C]C4([C])[C]13)=O 438.349780712 CNP0118015 C30H46O2 95.0858:[C7H12-H]+;109.1017:[C8H14-H]+;121.1014:[C9H12]+H+;135.1166:[C10H14]+H+;407.3277:[C29H44O-H]+;408.3333:[C29H44O]+ UHFFFAOYSA VDMNJFGUWSRDRQ 255.49558474447147 95.0858_475.7;109.1017_209.3;121.1014_154.6;135.1166_116.6;407.3277_999.0;408.3333_309.2 6 22 1820 1820_CNP0118015 0.858583027890257 0.6610340360589907 InChI=1S/C30H46O2/c1-25(2)13-14-27(5)15-16-28(6)19(20(27)18-25)9-10-22-29(28,7)12-11-21-26(3,4)23(31)17-24(32)30(21,22)8/h9,20-22H,10-18H2,1-8H3 1392.0;1539.0;1091.0;1044.0;796.0;1091.0;1244.0;1244.0 2 95.0858:[C](=[C])[C][C][C]([C])[C];109.1017:[C]1[C][C]([C])[C][C][C]1[C];111.0445:C([C][C]=O)([C]([C])[C])=O;121.1014:[C]1[C][C]([C])[C][C]C1([C])[C];135.1166:[C]1[C][C]([C])[C][C]C1([C])[C][C];396.3796:[C]1[C]=C2[C]3[C]C([C])([C])[C][C]C3([C])[C][C]C2([C])C4([C])[C][C][C]([C]([C])[C])C([C])([C]14)[C][C];407.3277:[C]1[C]=C2[C]3[C][C]([C])[C][C]C3([C])[C][C]C2([C])C4([C])[C][C][C]5C([C])([C])[C][C]C(C5([C])[C]14)=O;408.3333:[C]1[C]=C2[C]3[C][C]([C])[C][C]C3([C])[C][C]C2([C])C4([C])[C][C][C]5C([C])([C])[C][C]C(C5([C])[C]14)=O 438.349780712 CNP0153334 C30H46O2 95.0858:[C7H10]+H+;109.1017:[C8H13]+;111.0445:[C6H8O2-H]+;121.1014:[C9H15-2H]+;135.1166:[C10H17-2H]+;396.3796:[C29H46+H]+H+;407.3277:[C29H43O]+;408.3333:[C29H43O]+H+ UHFFFAOYSA YRHVBEUEHIVQFL 254.4572284539435 95.0858_475.7;109.1017_209.3;111.0445_118.9;121.1014_154.6;135.1166_116.6;396.3796_126.1;407.3277_999.0;408.3333_309.2 8 22 1820 1820_CNP0153334 0.7719469735217603 0.6586773006982002 InChI=1S/C30H46O2/c1-18(2)15-20-16-19(3)26-23(32-20)17-30(8)22-9-10-24-27(4,5)25(31)12-13-28(24,6)21(22)11-14-29(26,30)7/h15,19-20,23-24,26H,9-14,16-17H2,1-8H3 1056.0;1516.0;808.0;1068.0;1068.0;1392.0;1392.0 2 95.0858:[C]([C])=[C][C][C][C][C];109.1017:C([C])([C])=[C][C][C][C][C];121.1014:[C]1[C][C]=C([C])[C]([C])[C]1[C];135.1166:[C]1[C][C]=C([C][C])C([C])([C])[C]1;396.3796:[C]1[C]C2=C([C][C]C3([C])[C]([C]([C])[C][C][C]=C([C])[C])[C][C]C23[C])C([C])([C][C])[C]1[C]([C])[C];407.3277:[C]1[C]C2=C([C][C]C3([C])[C]([C]([C])[C][C][C]=[C][C])[C][C]C23[C])C4([C])[C][C]C(C([C])([C])[C]14)=O;408.3333:[C]1[C]C2=C([C][C]C3([C])[C]([C]([C])[C][C][C]=[C][C])[C][C]C23[C])C4([C])[C][C]C(C([C])([C])[C]14)=O 438.349780712 CNP0167649 C30H46O2 95.0858:[C7H11]+;109.1017:[C8H14-H]+;121.1014:[C9H12]+H+;135.1166:[C10H14]+H+;396.3796:[C29H46+H]+H+;407.3277:[C29H43O]+;408.3333:[C29H43O]+H+ UHFFFAOYSA SZUDMWXOZWGGEJ 253.5500310701576 95.0858_475.7;109.1017_209.3;121.1014_154.6;135.1166_116.6;396.3796_126.1;407.3277_999.0;408.3333_309.2 7 22 1820 1820_CNP0167649 0.7704838531510593 0.6586773006982002 InChI=1S/C30H46O2/c1-18(2)14-20-15-19(3)25-21(32-20)16-28(7)23-9-8-22-26(4,5)24(31)10-11-29(22)17-30(23,29)13-12-27(25,28)6/h14,19-23,25H,8-13,15-17H2,1-7H3 1056.0;1516.0;808.0;1068.0;1068.0;1392.0;1392.0 2 95.0858:[C]([C])=[C][C][C][C][C];109.1017:C([C])([C])=[C][C][C][C][C];121.1014:[C]1[C][C]C2([C][C])[C][C]2[C]1;135.1166:[C]1[C][C]C2([C])[C]C2([C][C])[C]1;396.3796:[C]1[C][C]([C]([C])[C])C2([C][C])[C]C32[C][C]C4([C])[C]([C]([C])[C][C][C]=C([C])[C])[C][C]C4([C])[C]13;407.3277:[C]1[C][C]2C([C])([C])C([C][C]C32[C]C43[C][C]C5([C])[C]([C]([C])[C][C][C]=[C][C])[C][C]C5([C])[C]14)=O;408.3333:[C]1[C][C]2C([C])([C])C([C][C]C32[C]C43[C][C]C5([C])[C]([C]([C])[C][C][C]=[C][C])[C][C]C5([C])[C]14)=O 438.349780712 CNP0178978 C30H46O2 95.0858:[C7H11]+;109.1017:[C8H14-H]+;121.1014:[C9H12]+H+;135.1166:[C10H14]+H+;396.3796:[C29H46+H]+H+;407.3277:[C29H43O]+;408.3333:[C29H43O]+H+ UHFFFAOYSA JIFKNMPAFUZVMR 253.5500310701576 95.0858_475.7;109.1017_209.3;121.1014_154.6;135.1166_116.6;396.3796_126.1;407.3277_999.0;408.3333_309.2 7 22 1820 1820_CNP0178978 0.7923988084069477 0.6586244589289976 InChI=1S/C30H46O2/c1-25(2)13-14-27(5)15-16-29(7)19(20(27)17-25)9-10-22-28(6)12-11-23(32)26(3,4)24(28)21(31)18-30(22,29)8/h9,20,22,24H,10-18H2,1-8H3 1392.0;1539.0;1091.0;1044.0;1091.0;1392.0;1244.0;1244.0 2 95.0858:[C](=[C])[C][C][C]([C])[C];109.1017:[C]1[C][C]([C])[C][C][C]1[C];111.0445:[C]([C]=O)C([C])([C])[C]=O;121.1014:[C]1[C][C]([C])[C][C]C1([C])[C];135.1166:[C]1[C][C]([C])[C][C]C1([C])[C][C];396.3796:[C]1[C]=C2[C]3[C]C([C])([C])[C][C]C3([C])[C][C]C2([C])C([C])([C])[C]1C4([C])[C][C][C]C([C])([C])[C]4;407.3277:[C]1[C]=C2[C]3[C][C]([C])[C][C]C3([C])[C][C]C2([C])C4([C])[C][C][C]5C([C])([C])C([C][C]C5([C])[C]14)=O;408.3333:[C]1[C]=C2[C]3[C][C]([C])[C][C]C3([C])[C][C]C2([C])C4([C])[C][C][C]5C([C])([C])C([C][C]C5([C])[C]14)=O 438.349780712 CNP0135895 C30H46O2 95.0858:[C7H10]+H+;109.1017:[C8H13]+;111.0445:[C6H7O2]+;121.1014:[C9H15-2H]+;135.1166:[C10H17-2H]+;396.3796:[C29H46+H]+H+;407.3277:[C29H43O]+;408.3333:[C29H43O]+H+ UHFFFAOYSA AOHUHSOOBDKJGO 253.5296902565165 95.0858_475.7;109.1017_209.3;111.0445_118.9;121.1014_154.6;135.1166_116.6;396.3796_126.1;407.3277_999.0;408.3333_309.2 8 22 1820 1820_CNP0135895 0.7738729175759606 0.6583859874252131 InChI=1S/C30H46O2/c1-19(9-12-25-27(4,5)32-25)20-13-17-30(8)22-10-11-23-26(2,3)24(31)15-16-28(23,6)21(22)14-18-29(20,30)7/h9-10,12,19-21,23,25H,11,13-18H2,1-8H3 1044.0;1516.0;1068.0;1044.0;1068.0;1244.0;1244.0 2 95.0858:[C]1[C][C][C]([C])[C]1[C];109.1017:[C]1[C][C]C([C])([C])[C]1[C];121.1014:[C]1[C][C]([C][C])[C]([C])[C]1[C];135.1166:[C]1[C][C]([C][C])C([C])([C])[C]1[C];396.3796:[C]1[C]=C2[C]([C][C]C3([C])[C]([C][C]C23[C])[C]([C])[C]=[C][C][C]([C])[C])C([C])([C][C])[C]1[C]([C])[C];407.3277:[C]1[C]=C2[C]([C][C]C3([C])[C]([C][C]C23[C])[C][C]=[C][C][C]([C])[C])C4([C])[C][C]C(C([C])([C])[C]14)=O;408.3333:[C]1[C]=C2[C]([C][C]C3([C])[C]([C][C]C23[C])[C][C]=[C][C][C]([C])[C])C4([C])[C][C]C(C([C])([C])[C]14)=O 438.349780712 CNP0329858 C30H46O2 95.0858:[C7H11]+;109.1017:[C8H13]+;121.1014:[C9H15-2H]+;135.1166:[C10H17-2H]+;396.3796:[C29H46+H]+H+;407.3277:[C29H43O]+;408.3333:[C29H43O]+H+ UHFFFAOYSA NHJZKKCNKMFNLM 253.4378934735853 95.0858_475.7;109.1017_209.3;121.1014_154.6;135.1166_116.6;396.3796_126.1;407.3277_999.0;408.3333_309.2 7 22 1820 1820_CNP0329858 0.7674616976109605 0.6557908474975311 InChI=1S/C30H46O2/c1-25(2)15-16-27(5)12-9-19-29(7)13-10-18-26(3,4)21(31)11-14-28(18,6)23(29)22-24(32-22)30(19,8)20(27)17-25/h9,18,20,22-24H,10-17H2,1-8H3 1392.0;1516.0;1068.0;1044.0;1068.0;1244.0;1392.0 2 95.0858:[C][C]=[C][C]([C])[C][C];109.1017:[C]1[C][C]([C])[C][C][C]1[C];121.1014:[C]1[C][C]([C])[C][C]C1([C])[C];135.1166:[C]1[C]=[C][C]([C])[C]([C])C1([C])[C];396.3796:[C]1[C]=C2C3([C])[C][C][C]([C]([C])[C])C([C])([C][C])[C]3[C][C]C2([C])[C]4[C]C([C])([C])[C][C]C14[C];407.3277:[C]1[C]=C2C3([C])[C][C][C]4C([C])([C])C([C][C]C4([C])[C]3[C][C]C2([C])[C]5[C][C]([C])[C][C]C15[C])=O;408.3333:[C]1[C]=C2C3([C])[C][C][C]4C([C])([C])C([C][C]C4([C])[C]3[C][C]C2([C])[C]5[C][C]([C])[C][C]C15[C])=O 438.349780712 CNP0385330 C30H46O2 95.0858:[C7H10]+H+;109.1017:[C8H13]+;121.1014:[C9H15-2H]+;135.1166:[C10H14]+H+;396.3796:[C29H46+H]+H+;407.3277:[C29H43O]+;408.3333:[C29H43O]+H+ UHFFFAOYSA GFKNTGWFDUUSOI 252.43892507343287 95.0858_475.7;109.1017_209.3;121.1014_154.6;135.1166_116.6;396.3796_126.1;407.3277_999.0;408.3333_309.2 7 22 1820 1820_CNP0385330 0.7798193712118008 0.6546057251108598 InChI=1S/C30H46O2/c1-19(2)22(31)9-8-20(3)21-12-14-28(7)24-11-10-23-26(4,5)25(32)13-15-29(23)18-30(24,29)17-16-27(21,28)6/h19,21,23-24H,3,8-18H2,1-2,4-7H3 1044.0;1539.0;1091.0;1044.0;1091.0;1044.0;1044.0 2 95.0858:[C]1[C][C][C]([C])[C]1[C];109.1017:[C]1[C][C]C([C])([C])[C]1[C];121.1014:[C]1[C][C]([C]=[C])[C]([C])[C]1[C];135.1166:[C]1[C][C](C(=[C])[C])[C]([C])[C]1[C];396.3796:[C]([C]C(=[C])[C]1[C][C]C2([C])[C]3[C][C][C]([C]([C])[C])C4([C][C])[C]C34[C][C]C12[C])[C][C]([C])[C];407.3277:[C]([C]C(=[C])[C]1[C][C]C2([C])[C]3[C][C][C]4C([C])([C])C([C][C]C54[C]C35[C][C]C12[C])=O)[C][C][C];408.3333:[C]([C]C(=[C])[C]1[C][C]C2([C])[C]3[C][C][C]4C([C])([C])C([C][C]C54[C]C35[C][C]C12[C])=O)[C][C][C] 438.349780712 CNP0316186 C30H46O2 95.0858:[C7H11]+;109.1017:[C8H13]+;121.1014:[C9H13]+;135.1166:[C10H15]+;396.3796:[C29H46+H]+H+;407.3277:[C29H43O]+;408.3333:[C29H43O]+H+ UHFFFAOYSA HBVWCDMEVXNDEQ 251.9827262373049 95.0858_475.7;109.1017_209.3;121.1014_154.6;135.1166_116.6;396.3796_126.1;407.3277_999.0;408.3333_309.2 7 22 1820 1820_CNP0316186 0.7792723243388099 0.6540835496661597 InChI=1S/C30H46O2/c1-19-9-13-23-27(3,4)25(31)15-17-29(23,7)21(19)11-12-22-20(2)10-14-24-28(5,6)26(32)16-18-30(22,24)8/h9-10,21-24H,11-18H2,1-8H3 1044.0;1539.0;1091.0;1144.0;1091.0;1044.0;1044.0 2 95.0858:[C]([C])[C]C([C])=[C][C];109.1017:[C]1[C]=C([C])[C][C]([C])[C]1;121.1014:[C]1[C]=C([C])[C]([C])[C]([C])[C]1;135.1166:[C]1[C]=C([C])[C]([C])C([C])([C])[C]1;396.3796:[C]([C][C]1C([C])=[C][C][C]([C]([C])[C])C1([C])[C][C])[C]2C([C])=[C][C][C]3C([C])([C])[C][C][C]C23[C];407.3277:[C]([C][C]1[C]=[C][C][C]2C([C])([C])[C][C][C]C12[C])[C]3C([C])=[C][C][C]4C([C])([C])C([C][C]C34[C])=O;408.3333:[C]([C][C]1[C]=[C][C][C]2C([C])([C])[C][C][C]C12[C])[C]3C([C])=[C][C][C]4C([C])([C])C([C][C]C34[C])=O 438.349780712 CNP0133611 C30H46O2 95.0858:[C7H11]+;109.1017:[C8H11+H]+H+;121.1014:[C9H13]+;135.1166:[C10H15]+;396.3796:[C29H46+H]+H+;407.3277:[C29H43O]+;408.3333:[C29H43O]+H+ UHFFFAOYSA XTJWBCKPPUGGCV 251.78172098012132 95.0858_475.7;109.1017_209.3;121.1014_154.6;135.1166_116.6;396.3796_126.1;407.3277_999.0;408.3333_309.2 7 22 1820 1820_CNP0133611 0.7763034079027523 0.6540835496661597 InChI=1S/C30H46O2/c1-19-9-13-23-27(3,4)25(31)15-17-29(23,7)21(19)11-12-22-20(2)10-14-24-28(5,6)26(32)16-18-30(22,24)8/h21-24H,1-2,9-18H2,3-8H3 1044.0;1539.0;1091.0;1144.0;1091.0;1044.0;1044.0 2 95.0858:[C]([C])[C]C(=[C])[C][C];109.1017:[C]1[C]C(=[C])[C][C]([C])[C]1;121.1014:[C]1[C]C(=[C])[C]([C])[C]([C])[C]1;135.1166:[C]1[C]C(=[C])[C]([C])C([C])([C])[C]1;396.3796:[C]([C][C]1C(=[C])[C][C][C]([C]([C])[C])C1([C])[C][C])[C]2C(=[C])[C][C][C]3C([C])([C])[C][C][C]C23[C];407.3277:[C]([C][C]1C(=[C])[C][C][C]2[C]([C])[C][C][C]C12[C])[C]3C(=[C])[C][C][C]4C([C])([C])C([C][C]C34[C])=O;408.3333:[C]([C][C]1C(=[C])[C][C][C]2[C]([C])[C][C][C]C12[C])[C]3C(=[C])[C][C][C]4C([C])([C])C([C][C]C34[C])=O 438.349780712 CNP0166870 C30H46O2 95.0858:[C7H11]+;109.1017:[C8H11+H]+H+;121.1014:[C9H13]+;135.1166:[C10H15]+;396.3796:[C29H46+H]+H+;407.3277:[C29H43O]+;408.3333:[C29H43O]+H+ UHFFFAOYSA TWBVZVAEDWRAJO 251.78172098012132 95.0858_475.7;109.1017_209.3;121.1014_154.6;135.1166_116.6;396.3796_126.1;407.3277_999.0;408.3333_309.2 7 22 1820 1820_CNP0166870 0.7633471257627383 0.6540835496661597 InChI=1S/C30H46O2/c1-19-9-13-23-27(3,4)25(31)15-17-29(23,7)21(19)11-12-22-20(2)10-14-24-28(5,6)26(32)16-18-30(22,24)8/h10,21-24H,1,9,11-18H2,2-8H3 1044.0;1539.0;1091.0;1144.0;1091.0;1044.0;1044.0 2 95.0858:[C]([C])[C]C([C])=[C][C];109.1017:[C]1[C]C(=[C])[C][C]([C])[C]1;121.1014:[C]1[C]=C([C])[C]([C])[C]([C])[C]1;135.1166:[C]1[C]=C([C])[C]([C])C([C])([C])[C]1;396.3796:[C]([C][C]1C(=[C])[C][C][C]([C]([C])[C])C1([C])[C][C])[C]2C([C])=[C][C][C]3C([C])([C])[C][C][C]C23[C];407.3277:[C]([C][C]1C(=[C])[C][C][C]2C([C])([C])[C][C][C]C12[C])[C]3[C]=[C][C][C]4C([C])([C])C([C][C]C34[C])=O;408.3333:[C]([C][C]1C(=[C])[C][C][C]2C([C])([C])[C][C][C]C12[C])[C]3[C]=[C][C][C]4C([C])([C])C([C][C]C34[C])=O 438.349780712 CNP0228915 C30H46O2 95.0858:[C7H11]+;109.1017:[C8H11+H]+H+;121.1014:[C9H13]+;135.1166:[C10H15]+;396.3796:[C29H46+H]+H+;407.3277:[C29H43O]+;408.3333:[C29H43O]+H+ UHFFFAOYSA AVJMTAKTBATOTJ 251.78172098012132 95.0858_475.7;109.1017_209.3;121.1014_154.6;135.1166_116.6;396.3796_126.1;407.3277_999.0;408.3333_309.2 7 22 1820 1820_CNP0228915 0.7723678510889621 0.652581510368458 InChI=1S/C30H46O2/c1-19(2)16-21(31)17-20(3)22-10-12-28(7)24-9-8-23-26(4,5)25(32)11-13-29(23)18-30(24,29)15-14-27(22,28)6/h16,20,22-24H,8-15,17-18H2,1-7H3 1044.0;1539.0;1091.0;1044.0;1091.0;1244.0;1244.0 2 95.0858:[C]1[C][C][C]([C])[C]1[C];109.1017:[C]1[C][C]C([C])([C])[C]1[C];121.1014:[C]1[C][C]([C][C])[C]([C])[C]1[C];135.1166:[C]1[C][C]([C]([C])[C])[C]([C])[C]1[C];396.3796:[C]1[C][C]([C]([C])[C])C2([C][C])[C]C32[C][C]C4([C])[C]([C][C]C4([C])[C]13)[C]([C])[C][C][C]=C([C])[C];407.3277:[C]1[C][C]2C([C])([C])C([C][C]C32[C]C43[C][C]C5([C])[C]([C][C]C5([C])[C]14)[C]([C])[C][C][C]=[C][C])=O;408.3333:[C]1[C][C]2C([C])([C])C([C][C]C32[C]C43[C][C]C5([C])[C]([C][C]C5([C])[C]14)[C]([C])[C][C][C]=[C][C])=O 438.349780712 CNP0195155 C30H46O2 95.0858:[C7H11]+;109.1017:[C8H13]+;121.1014:[C9H15-2H]+;135.1166:[C10H17-2H]+;396.3796:[C29H46+H]+H+;407.3277:[C29H43O]+;408.3333:[C29H43O]+H+ UHFFFAOYSA LQGIBUSCGSTCBO 251.20352872999044 95.0858_475.7;109.1017_209.3;121.1014_154.6;135.1166_116.6;396.3796_126.1;407.3277_999.0;408.3333_309.2 7 22 1820 1820_CNP0195155 0.7840093645096833 0.652581510368458 InChI=1S/C30H46O2/c1-19(2)17-21(31)18-20(3)22-11-15-30(8)24-9-10-25-27(4,5)26(32)13-14-28(25,6)23(24)12-16-29(22,30)7/h9,17,20,22-23,25H,10-16,18H2,1-8H3 1044.0;1539.0;1091.0;1044.0;1091.0;1244.0;1244.0 2 95.0858:[C]1[C][C][C]([C])[C]1[C];109.1017:[C]1[C][C]C([C])([C])[C]1[C];121.1014:[C]1[C][C]([C][C])[C]([C])[C]1[C];135.1166:[C]1[C][C]([C]([C])[C])[C]([C])[C]1[C];396.3796:[C]1[C]=C2[C]([C][C]C3([C])[C]([C][C]C23[C])[C]([C])[C][C][C]=C([C])[C])C([C])([C][C])[C]1[C]([C])[C];407.3277:[C]1[C]=C2[C]([C][C]C3([C])[C]([C][C]C23[C])[C]([C])[C][C][C]=[C][C])C4([C])[C][C]C(C([C])([C])[C]14)=O;408.3333:[C]1[C]=C2[C]([C][C]C3([C])[C]([C][C]C23[C])[C]([C])[C][C][C]=[C][C])C4([C])[C][C]C(C([C])([C])[C]14)=O 438.349780712 CNP0238558 C30H46O2 95.0858:[C7H11]+;109.1017:[C8H13]+;121.1014:[C9H15-2H]+;135.1166:[C10H17-2H]+;396.3796:[C29H46+H]+H+;407.3277:[C29H43O]+;408.3333:[C29H43O]+H+ UHFFFAOYSA UIUBIKFYFKOTAH 251.20352872999044 95.0858_475.7;109.1017_209.3;121.1014_154.6;135.1166_116.6;396.3796_126.1;407.3277_999.0;408.3333_309.2 7 22 1820 1820_CNP0238558 0.7728309400226501 0.652581510368458 InChI=1S/C30H46O2/c1-18(2)19-9-12-23-28(19,6)15-16-29(7)20-10-11-22-26(3,4)24(31)13-14-27(22,5)21(20)17-25(32)30(23,29)8/h17-20,22-23H,9-16H2,1-8H3 1044.0;1539.0;1091.0;1044.0;1091.0;1244.0;1244.0 2 95.0858:[C]1[C][C]C([C])([C])[C]1;109.1017:[C]1[C][C]([C][C])[C]([C])[C]1;121.1014:[C]1[C][C]([C][C])C([C])([C])[C]1;135.1166:[C]1[C][C]([C][C])C([C])([C][C])[C]1;396.3796:[C]1[C][C]2C(=[C][C]C3([C])[C]4[C][C][C]([C]([C])[C])C4([C])[C][C]C23[C])C([C])([C][C])[C]1[C]([C])[C];407.3277:[C]1[C][C]2C(=[C]C(C3([C])[C]4[C][C][C]([C][C])C4([C])[C][C]C23[C])=O)C5([C])[C][C][C]C([C])([C])[C]15;408.3333:[C]1[C][C]2C(=[C]C(C3([C])[C]4[C][C][C]([C][C])C4([C])[C][C]C23[C])=O)C5([C])[C][C][C]C([C])([C])[C]15 438.349780712 CNP0249798 C30H46O2 95.0858:[C7H11]+;109.1017:[C8H13]+;121.1014:[C9H15-2H]+;135.1166:[C10H17-2H]+;396.3796:[C29H46+H]+H+;407.3277:[C29H43O]+;408.3333:[C29H43O]+H+ UHFFFAOYSA VDTHVIBNEHUNHK 251.20352872999044 95.0858_475.7;109.1017_209.3;121.1014_154.6;135.1166_116.6;396.3796_126.1;407.3277_999.0;408.3333_309.2 7 22 1820 1820_CNP0249798 0.7765276431564401 0.652581510368458 InChI=1S/C30H46O2/c1-19(2)22(31)9-8-20(3)21-12-14-28(7)24-11-10-23-26(4,5)25(32)13-15-29(23)18-30(24,29)17-16-27(21,28)6/h20-21,23-24H,1,8-18H2,2-7H3 1044.0;1539.0;1091.0;1044.0;1091.0;1244.0;1244.0 2 95.0858:[C]1[C][C][C]([C])[C]1[C];109.1017:[C]1[C][C]C([C])([C])[C]1[C];121.1014:[C]1[C][C]([C][C])[C]([C])[C]1[C];135.1166:[C]1[C][C]([C]([C])[C])[C]([C])[C]1[C];396.3796:[C]([C][C]([C])[C]1[C][C]C2([C])[C]3[C][C][C]([C]([C])[C])C4([C][C])[C]C34[C][C]C12[C])[C]C(=[C])[C];407.3277:[C]([C][C]([C])[C]1[C][C]C2([C])[C]3[C][C][C]4C([C])([C])C([C][C]C54[C]C35[C][C]C12[C])=O)[C][C]=[C];408.3333:[C]([C][C]([C])[C]1[C][C]C2([C])[C]3[C][C][C]4C([C])([C])C([C][C]C54[C]C35[C][C]C12[C])=O)[C][C]=[C] 438.349780712 CNP0282022 C30H46O2 95.0858:[C7H11]+;109.1017:[C8H13]+;121.1014:[C9H15-2H]+;135.1166:[C10H17-2H]+;396.3796:[C29H46+H]+H+;407.3277:[C29H43O]+;408.3333:[C29H43O]+H+ UHFFFAOYSA DJEHHOPRZXJCAP 251.20352872999044 95.0858_475.7;109.1017_209.3;121.1014_154.6;135.1166_116.6;396.3796_126.1;407.3277_999.0;408.3333_309.2 7 22 1820 1820_CNP0282022 0.7842431074117183 0.6506035769494841 InChI=1S/C30H46O2/c1-18-9-12-27(5)15-16-29(7)20(24(27)19(18)2)17-21(31)25-28(6)13-11-23(32)26(3,4)22(28)10-14-30(25,29)8/h17-19,22,24-25H,9-16H2,1-8H3 1392.0;1539.0;1091.0;1044.0;1091.0;1244.0;1244.0 2 95.0858:[C]([C])[C]([C])[C][C]=[C];109.1017:[C]1[C][C][C]([C])[C][C]1[C];121.1014:[C]1[C][C][C]([C])[C]C1([C])[C];135.1166:[C]1[C][C][C]([C])[C]C1([C])[C][C];396.3796:[C]1[C][C]([C])[C]([C])[C]2C(=[C])C([C])([C][C]C12[C])C3([C])[C][C][C]4C([C])([C])[C][C][C]C4([C])[C]3;407.3277:[C]1[C][C][C]([C])[C]2C3=[C][C][C]4C5([C])[C][C]C(C([C])([C])[C]5[C][C]C4([C])C3([C])[C][C]C12[C])=O;408.3333:[C]1[C][C][C]([C])[C]2C3=[C][C][C]4C5([C])[C][C]C(C([C])([C])[C]5[C][C]C4([C])C3([C])[C][C]C12[C])=O 438.349780712 CNP0113209 C30H46O2 95.0858:[C7H10]+H+;109.1017:[C8H13]+;121.1014:[C9H15-2H]+;135.1166:[C10H17-2H]+;396.3796:[C29H46+H]+H+;407.3277:[C29H43O]+;408.3333:[C29H43O]+H+ UHFFFAOYSA LZXVZTSHGYUWRT 250.4421466703629 95.0858_475.7;109.1017_209.3;121.1014_154.6;135.1166_116.6;396.3796_126.1;407.3277_999.0;408.3333_309.2 7 22 1820 1820_CNP0113209 0.7707043751713458 0.6506035769494841 InChI=1S/C30H46O2/c1-25(2)13-14-27(5)15-16-29(7)19(20(27)18-25)17-21(31)24-28(6)11-10-23(32)26(3,4)22(28)9-12-30(24,29)8/h17,20,22,24H,9-16,18H2,1-8H3 1392.0;1539.0;1091.0;1044.0;1091.0;1244.0;1244.0 2 95.0858:[C](=[C])[C][C][C]([C])[C];109.1017:[C]1[C][C]([C])[C][C][C]1[C];121.1014:[C]1[C][C]([C])[C][C]C1([C])[C];135.1166:[C]1[C][C]([C])[C][C]C1([C])[C][C];396.3796:[C]1[C][C]C([C])([C])[C]2[C][C]C([C])([C]C12[C])C3([C])[C][C]C4([C])[C][C]C([C])([C])[C][C]4C3=[C];407.3277:[C]1[C]C(C([C])([C])[C]2[C][C]C3([C])[C]([C][C]=C4[C]5[C][C]([C])[C][C]C5([C])[C][C]C43[C])C12[C])=O;408.3333:[C]1[C]C(C([C])([C])[C]2[C][C]C3([C])[C]([C][C]=C4[C]5[C][C]([C])[C][C]C5([C])[C][C]C43[C])C12[C])=O 438.349780712 CNP0169388 C30H46O2 95.0858:[C7H10]+H+;109.1017:[C8H13]+;121.1014:[C9H15-2H]+;135.1166:[C10H17-2H]+;396.3796:[C29H46+H]+H+;407.3277:[C29H43O]+;408.3333:[C29H43O]+H+ UHFFFAOYSA XQIVDOSRZQSWFL 250.4421466703629 95.0858_475.7;109.1017_209.3;121.1014_154.6;135.1166_116.6;396.3796_126.1;407.3277_999.0;408.3333_309.2 7 22 1820 1820_CNP0169388 0.7707043751713458 0.6490254650305936 InChI=1S/C30H46O2/c1-25(2)15-16-27(5)20(17-25)19-9-10-22-28(6)13-12-23(31)26(3,4)21(28)11-14-29(22,7)30(19,8)18-24(27)32/h9,20-22H,10-18H2,1-8H3 1392.0;1539.0;1091.0;1044.0;1091.0;1392.0;1492.0 2 95.0858:[C](=[C])[C][C][C]([C])[C];109.1017:[C]1[C][C]([C])[C][C][C]1[C];121.1014:[C]1[C]=[C]C([C])([C])[C]([C])[C]1;135.1166:[C][C]=[C][C][C]C([C])([C])[C][C];396.3796:[C]1[C]=C2[C]3[C]C([C])([C])[C][C]C3([C])[C][C]C2([C])C4([C])[C][C][C]([C]([C])[C])C([C])([C][C])[C]14;407.3277:[C]1[C]=C2[C]3[C][C]([C])[C][C]C3([C])C([C]C2([C])C4([C])[C][C][C]5C([C])([C])[C][C][C]C5([C])[C]14)=O;408.3333:[C]1[C]=C2[C]3[C][C]([C])[C][C]C3([C])C([C]C2([C])C4([C])[C][C][C]5C([C])([C])[C][C][C]C5([C])[C]14)=O 438.349780712 CNP0115866 C30H46O2 95.0858:[C7H10]+H+;109.1017:[C8H13]+;121.1014:[C9H12]+H+;135.1166:[C10H16-H]+;396.3796:[C29H46+H]+H+;407.3277:[C29H43O]+;408.3333:[C29H43O]+H+ UHFFFAOYSA USPYAWFRYTTWSB 249.8346711650695 95.0858_475.7;109.1017_209.3;121.1014_154.6;135.1166_116.6;396.3796_126.1;407.3277_999.0;408.3333_309.2 7 22 1820 1820_CNP0115866 0.7673187063281838 0.6486730748174125 InChI=1S/C30H46O2/c1-18-11-14-28(6)24(32)17-30(8)20(25(28)19(18)2)9-10-22-27(5)15-13-23(31)26(3,4)21(27)12-16-29(22,30)7/h12,16,18-22,25H,9-11,13-15,17H2,1-8H3 1392.0;1539.0;1091.0;1044.0;1091.0;1492.0;1492.0 2 95.0858:[C](=[C])[C]([C])[C]([C])[C];109.1017:[C]1[C][C][C]([C])[C][C]1[C];121.1014:[C]=[C][C]([C]([C])[C])[C]([C])[C];135.1166:[C]([C])[C]([C])[C]([C]=[C])[C]([C])[C];396.3796:[C]1[C][C]2[C]3[C]([C])[C]([C])[C][C]C3([C])[C][C]C2([C])C4([C])[C]=[C][C]([C]([C])[C])C([C])([C][C])[C]14;407.3277:[C]1[C][C]2[C]3[C]([C])[C][C][C]C3([C])C([C]C2([C])C4([C])[C]=[C][C]5C([C])([C])[C][C][C]C5([C])[C]14)=O;408.3333:[C]1[C][C]2[C]3[C]([C])[C][C][C]C3([C])C([C]C2([C])C4([C])[C]=[C][C]5C([C])([C])[C][C][C]C5([C])[C]14)=O 438.349780712 CNP0118612 C30H46O2 95.0858:[C7H10]+H+;109.1017:[C8H13]+;121.1014:[C9H14-H]+;135.1166:[C10H16-H]+;396.3796:[C29H46+H]+H+;407.3277:[C29H43O]+;408.3333:[C29H43O]+H+ UHFFFAOYSA LPCWWWHNWOLEQM 249.69902272325112 95.0858_475.7;109.1017_209.3;121.1014_154.6;135.1166_116.6;396.3796_126.1;407.3277_999.0;408.3333_309.2 7 22 1820 1820_CNP0118612 0.7758543477473624 0.64808092960871 InChI=1S/C30H46O2/c1-25(2)15-16-30(8)22(18-25)29(7)13-10-20-27(5)14-11-23(31)26(3,4)19(27)9-12-28(20,6)21(29)17-24(30)32/h17,19-20,22H,9-16,18H2,1-8H3 1492.0;1539.0;1091.0;1044.0;1091.0;1539.0;1492.0 2 95.0858:[C]([C])[C]([C])[C][C][C];109.1017:[C]1[C][C]([C])[C][C][C]1[C];121.1014:[C]1[C][C]C([C])([C])[C][C]1[C];135.1166:[C]1[C][C][C]([C])[C]([C][C])[C]1[C];396.3796:[C]1[C][C]([C]([C])[C])C([C])([C][C])[C]2[C][C]C3([C])C(=[C][C]C4([C])[C][C]C([C])([C])[C][C]34)C12[C];407.3277:[C]1[C][C]2C([C])([C])[C][C][C]C2([C])[C]3[C][C]C4([C])C(=[C]C(C5([C])[C][C][C]([C])[C][C]45)=O)C13[C];408.3333:[C]1[C][C]2C([C])([C])[C][C][C]C2([C])[C]3[C][C]C4([C])C(=[C]C(C5([C])[C][C][C]([C])[C][C]45)=O)C13[C] 438.349780712 CNP0227379 C30H46O2 95.0858:[C7H12-H]+;109.1017:[C8H13]+;121.1014:[C9H14-H]+;135.1166:[C10H16-H]+;396.3796:[C29H46+H]+H+;407.3277:[C29H43O]+;408.3333:[C29H43O]+H+ UHFFFAOYSA FWMLULGSZKMENN 249.47108343354824 95.0858_475.7;109.1017_209.3;121.1014_154.6;135.1166_116.6;396.3796_126.1;407.3277_999.0;408.3333_309.2 7 22 1820 1820_CNP0227379 0.7705821078168955 0.6478210939714866 InChI=1S/C30H46O2/c1-26(2)21-10-8-19-18-28(5)15-12-22-27(3,4)25(32)14-17-30(22,7)23(28)11-9-20(19)29(21,6)16-13-24(26)31/h8,20-23H,9-18H2,1-7H3 1392.0;1539.0;1091.0;1392.0;1091.0;1392.0;1392.0 2 95.0858:[C]([C])[C]([C])[C][C]=[C];109.1017:[C][C]=[C][C][C]([C])[C][C];121.1014:[C]1[C]=[C][C]C([C])([C][C])[C]1;135.1166:[C]1[C]=[C][C]([C])C([C])([C][C])[C]1;396.3796:[C]1[C]=C2[C]C3([C])[C][C][C]4C([C])([C])[C][C][C]C4([C])[C]3[C][C][C]2C([C])([C][C])[C]1[C]([C])[C];407.3277:[C]1[C]=C2[C]C3([C])[C][C][C]4C([C])([C])C([C][C]C4([C])[C]3[C][C][C]2C5([C])[C][C][C][C]([C])[C]15)=O;408.3333:[C]1[C]=C2[C]C3([C])[C][C][C]4C([C])([C])C([C][C]C4([C])[C]3[C][C][C]2C5([C])[C][C][C][C]([C])[C]15)=O 438.349780712 CNP0198551 C30H46O2 95.0858:[C7H10]+H+;109.1017:[C8H12]+H+;121.1014:[C9H12]+H+;135.1166:[C10H14]+H+;396.3796:[C29H46+H]+H+;407.3277:[C29H43O]+;408.3333:[C29H43O]+H+ UHFFFAOYSA VZPCWSKCBLYYSO 249.3710627803068 95.0858_475.7;109.1017_209.3;121.1014_154.6;135.1166_116.6;396.3796_126.1;407.3277_999.0;408.3333_309.2 7 22 1820 1820_CNP0198551 0.7805942507569831 0.6476509880609922 InChI=1S/C30H46O2/c1-19-20(31)9-10-21-27(19,5)12-11-22-28(21,6)14-16-30(8)23-17-25(2,3)24(32)18-26(23,4)13-15-29(22,30)7/h21-23H,1,9-18H2,2-8H3 1392.0;1539.0;1091.0;1392.0;1091.0;1439.0;1392.0 2 95.0858:[C]([C])[C][C]([C])[C]=[C];109.1017:[C]([C])C([C])([C]=[C])[C][C];121.1014:[C]1[C][C]C(=[C])C([C])([C])[C]1;135.1166:[C]1[C][C][C]([C])[C]C1([C])[C]=[C];396.3796:[C]([C])[C]1C([C])([C][C][C]2C1([C])[C][C]C3([C])[C]4[C]C([C])([C])[C][C]C4([C])[C][C]C23[C])[C]=[C];407.3277:[C]1[C][C]C(=[C])C2([C])[C][C][C]3C([C])([C][C]C4([C])[C]5[C][C]([C])C([C]C5([C])[C][C]C34[C])=O)[C]12;408.3333:[C]1[C][C]C(=[C])C2([C])[C][C][C]3C([C])([C][C]C4([C])[C]5[C][C]([C])C([C]C5([C])[C][C]C34[C])=O)[C]12 438.349780712 CNP0238645 C30H46O2 95.0858:[C7H10]+H+;109.1017:[C8H12]+H+;121.1014:[C9H12]+H+;135.1166:[C10H14]+H+;396.3796:[C29H46+H]+H+;407.3277:[C29H43O]+;408.3333:[C29H43O]+H+ UHFFFAOYSA FCBRAXAROWCYEP 249.3055825233656 95.0858_475.7;109.1017_209.3;121.1014_154.6;135.1166_116.6;396.3796_126.1;407.3277_999.0;408.3333_309.2 7 22 1820 1820_CNP0238645 0.7611965133571045 0.647474811750124 InChI=1S/C30H46O2/c1-18-17-24(32)28(6)15-16-29(7)20(25(28)19(18)2)9-10-22-27(5)13-12-23(31)26(3,4)21(27)11-14-30(22,29)8/h17,19-22,25H,9-16H2,1-8H3 1392.0;1539.0;1091.0;1392.0;1091.0;1439.0;1439.0 2 95.0858:C([C])(=[C])[C]([C])[C][C];109.1017:C([C])(=[C])[C]([C])[C][C][C];121.1014:C1([C])=[C][C][C]([C])[C][C]1[C];135.1166:C1([C])=[C][C]C([C])([C])[C][C]1[C];396.3796:[C]1[C][C]2[C]3[C]([C])C([C])=[C][C]C3([C])[C][C]C2([C])C4([C])[C][C][C]([C]([C])[C])C([C])([C][C])[C]14;407.3277:[C]1[C][C]2[C]3[C]([C])[C]=[C]C(C3([C])[C][C]C2([C])C4([C])[C][C][C]5C([C])([C])[C][C][C]C5([C])[C]14)=O;408.3333:[C]1[C][C]2[C]3[C]([C])[C]=[C]C(C3([C])[C][C]C2([C])C4([C])[C][C][C]5C([C])([C])[C][C][C]C5([C])[C]14)=O 438.349780712 CNP0117891 C30H46O2 95.0858:[C7H10]+H+;109.1017:[C8H12]+H+;121.1014:[C9H12]+H+;135.1166:[C10H14]+H+;396.3796:[C29H46+H]+H+;407.3277:[C29H43O]+;408.3333:[C29H43O]+H+ UHFFFAOYSA PVKQKARZQXCEBC 249.2377655376472 95.0858_475.7;109.1017_209.3;121.1014_154.6;135.1166_116.6;396.3796_126.1;407.3277_999.0;408.3333_309.2 7 22 1820 1820_CNP0117891 0.7741182969544521 0.647474811750124 InChI=1S/C30H46O2/c1-25(2)17-20-19-9-10-22-28(6)13-12-23(31)26(3,4)21(28)11-14-30(22,8)29(19,7)16-15-27(20,5)18-24(25)32/h17,19,21-22H,9-16,18H2,1-8H3 1392.0;1539.0;1091.0;1392.0;1091.0;1439.0;1439.0 2 95.0858:[C]([C])[C]=[C][C]([C])[C];109.1017:[C](=[C][C]([C])[C])[C]([C])[C];121.1014:[C]1=[C]C([C])([C])[C][C][C]1[C];135.1166:[C]1=[C]C([C])([C])[C][C]C1([C])[C];396.3796:[C]1[C][C]2C3=[C]C([C])([C])[C][C]C3([C])[C][C]C2([C])C4([C])[C][C][C]([C]([C])[C])C([C])([C][C])[C]14;407.3277:[C]1[C][C]2C3=[C][C]([C])C([C]C3([C])[C][C]C2([C])C4([C])[C][C][C]5C([C])([C])[C][C][C]C5([C])[C]14)=O;408.3333:[C]1[C][C]2C3=[C][C]([C])C([C]C3([C])[C][C]C2([C])C4([C])[C][C][C]5C([C])([C])[C][C][C]C5([C])[C]14)=O 438.349780712 CNP0212204 C30H46O2 95.0858:[C7H10]+H+;109.1017:[C8H12]+H+;121.1014:[C9H12]+H+;135.1166:[C10H14]+H+;396.3796:[C29H46+H]+H+;407.3277:[C29H43O]+;408.3333:[C29H43O]+H+ UHFFFAOYSA RQDLTMJICUPVHL 249.2377655376472 95.0858_475.7;109.1017_209.3;121.1014_154.6;135.1166_116.6;396.3796_126.1;407.3277_999.0;408.3333_309.2 7 22 1820 1820_CNP0212204 0.7603764542924459 0.647474811750124 InChI=1S/C30H46O2/c1-18(2)24-20(31)17-27(5)15-16-29(7)19(25(24)27)9-10-22-28(6)13-12-23(32)26(3,4)21(28)11-14-30(22,29)8/h19,21-22,24-25H,1,9-17H2,2-8H3 1392.0;1539.0;1091.0;1392.0;1091.0;1439.0;1439.0 2 95.0858:C(=[C])([C])[C][C][C][C];109.1017:C(=[C])([C])[C][C][C]([C])[C];121.1014:C(=[C])([C])[C]1[C][C][C]([C])[C]1;135.1166:C(=[C])([C])[C]1[C][C]C([C])([C])[C]1;396.3796:[C]1[C][C]2[C]([C]C(=[C])[C])C([C])([C][C]C2([C])C3([C])[C][C][C]4C([C])([C])[C][C][C]C4([C])[C]13)[C];407.3277:[C]1[C][C]2[C]3[C]([C]=[C])[C][C]C3([C])[C][C]C2([C])C4([C])[C][C][C]5C([C])([C])C([C][C]C5([C])[C]14)=O;408.3333:[C]1[C][C]2[C]3[C]([C]=[C])[C][C]C3([C])[C][C]C2([C])C4([C])[C][C][C]5C([C])([C])C([C][C]C5([C])[C]14)=O 438.349780712 CNP0289856 C30H46O2 95.0858:[C7H10]+H+;109.1017:[C8H12]+H+;121.1014:[C9H12]+H+;135.1166:[C10H14]+H+;396.3796:[C29H46+H]+H+;407.3277:[C29H43O]+;408.3333:[C29H43O]+H+ UHFFFAOYSA KOVFRHJTOSDXPV 249.2377655376472 95.0858_475.7;109.1017_209.3;121.1014_154.6;135.1166_116.6;396.3796_126.1;407.3277_999.0;408.3333_309.2 7 22 1820 1820_CNP0289856 0.7705838182789922 0.647474811750124 InChI=1S/C30H46O2/c1-18(2)24-20(31)17-27(5)15-16-29(7)19(25(24)27)9-10-22-28(6)13-12-23(32)26(3,4)21(28)11-14-30(22,29)8/h18-19,21-22H,9-17H2,1-8H3 1392.0;1539.0;1091.0;1392.0;1091.0;1439.0;1439.0 2 95.0858:[C]([C])([C])[C]=[C][C][C];109.1017:[C]([C])([C])[C]=[C][C]([C])[C];121.1014:[C]([C])([C])C=1[C][C][C]([C])[C]1;135.1166:[C]([C])([C])C=1[C][C]C([C])([C])[C]1;396.3796:[C]1[C][C]2C(=[C][C]([C])[C])C([C])([C][C]C2([C])C3([C])[C][C][C]4C([C])([C])[C][C][C]C4([C])[C]13)[C];407.3277:[C]1[C][C]2C3=C([C][C])[C][C]C3([C])[C][C]C2([C])C4([C])[C][C][C]5C([C])([C])C([C][C]C5([C])[C]14)=O;408.3333:[C]1[C][C]2C3=C([C][C])[C][C]C3([C])[C][C]C2([C])C4([C])[C][C][C]5C([C])([C])C([C][C]C5([C])[C]14)=O 438.349780712 CNP0299395 C30H46O2 95.0858:[C7H10]+H+;109.1017:[C8H12]+H+;121.1014:[C9H12]+H+;135.1166:[C10H14]+H+;396.3796:[C29H46+H]+H+;407.3277:[C29H43O]+;408.3333:[C29H43O]+H+ UHFFFAOYSA JRSBVXYQMNBWIO 249.2377655376472 95.0858_475.7;109.1017_209.3;121.1014_154.6;135.1166_116.6;396.3796_126.1;407.3277_999.0;408.3333_309.2 7 22 1820 1820_CNP0299395 0.7567996474773158 0.6474733499955156 InChI=1S/C30H46O2/c1-18(2)21-17-22(31)25-28(21,6)15-16-29(7)20-9-10-23-26(3,4)24(32)12-13-27(23,5)19(20)11-14-30(25,29)8/h11,18,20-21,23,25H,9-10,12-17H2,1-8H3 1392.0;1539.0;1091.0;1492.0;1091.0;1392.0;1392.0 2 95.0858:[C]([C])[C]([C])[C]=[C][C];109.1017:[C]([C])([C])[C]([C])[C]([C])[C];121.1014:[C]1[C]=[C][C]([C])[C]([C])[C]1[C];135.1166:[C]1[C][C]C(=[C][C])C([C])([C])[C]1;396.3796:[C]1[C][C]2C(=[C][C]C3([C])[C]C([C])([C][C]C23[C])[C]([C])[C]([C])[C])C4([C])[C][C][C]C([C])([C])[C]14;407.3277:[C]1[C][C]2C(=[C][C]C3([C])[C]4[C][C][C]([C][C])C4([C])[C][C]C23[C])C5([C])[C][C]C(C([C])([C])[C]15)=O;408.3333:[C]1[C][C]2C(=[C][C]C3([C])[C]4[C][C][C]([C][C])C4([C])[C][C]C23[C])C5([C])[C][C]C(C([C])([C])[C]15)=O 438.349780712 CNP0195995 C30H46O2 95.0858:[C7H10]+H+;109.1017:[C8H14-H]+;121.1014:[C9H12]+H+;135.1166:[C10H14]+H+;396.3796:[C29H46+H]+H+;407.3277:[C29H43O]+;408.3333:[C29H43O]+H+ UHFFFAOYSA MOKIXNUQEWEPPU 249.23720285251144 95.0858_475.7;109.1017_209.3;121.1014_154.6;135.1166_116.6;396.3796_126.1;407.3277_999.0;408.3333_309.2 7 22 1820 1820_CNP0195995 0.7785452899186115 0.6471270677741531 InChI=1S/C30H46O2/c1-18(2)25-19-11-15-29(7)23(28(19,6)17-20(25)31)10-9-22-27(5)14-13-24(32)26(3,4)21(27)12-16-30(22,29)8/h19,21-23H,9-17H2,1-8H3 1392.0;1539.0;1091.0;1492.0;1091.0;1439.0;1439.0 2 95.0858:[C][C][C][C]=C([C])[C];109.1017:[C]([C])[C]([C])[C]([C])[C][C];121.1014:C([C])([C])=C1[C][C]([C])[C][C]1;135.1166:C([C])([C])=C1[C]([C])[C]([C])[C][C]1;396.3796:[C]1[C][C]2C3([C])[C][C][C]C([C])([C])[C]3[C][C]C2([C])C4([C])[C][C][C]([C]=C([C])[C])C([C])([C])[C]14;407.3277:[C]1[C][C]2C3([C])[C][C]C(C([C])([C])[C]3[C][C]C2([C])C4([C])[C][C][C]5C(=[C][C])[C][C]C5([C])[C]14)=O;408.3333:[C]1[C][C]2C3([C])[C][C]C(C([C])([C])[C]3[C][C]C2([C])C4([C])[C][C][C]5C(=[C][C])[C][C]C5([C])[C]14)=O 438.349780712 CNP0110946 C30H46O2 95.0858:[C7H11]+;109.1017:[C8H14-H]+;121.1014:[C9H12]+H+;135.1166:[C10H14]+H+;396.3796:[C29H46+H]+H+;407.3277:[C29H43O]+;408.3333:[C29H43O]+H+ UHFFFAOYSA HDFDMBHCIVUCNC 249.10390560985184 95.0858_475.7;109.1017_209.3;121.1014_154.6;135.1166_116.6;396.3796_126.1;407.3277_999.0;408.3333_309.2 7 22 1820 1820_CNP0110946 0.7800320733394919 0.6470350664557613 InChI=1S/C30H46O2/c1-26(2)21-10-8-19-18-28(5)15-12-22-27(3,4)25(32)14-17-30(22,7)23(28)11-9-20(19)29(21,6)16-13-24(26)31/h21-23H,8-18H2,1-7H3 1492.0;1539.0;1091.0;1492.0;1091.0;1392.0;1392.0 2 95.0858:[C]([C])C([C])([C])[C][C];109.1017:[C]([C])[C]C([C])([C][C])[C];121.1014:[C]1[C][C]=[C]C([C])([C][C])[C]1;135.1166:[C]1[C][C]=C([C])C([C])([C][C])[C]1;396.3796:[C]1[C]C=2[C]C3([C])[C][C][C]4C([C])([C])[C][C][C]C4([C])[C]3[C][C]C2C([C])([C][C])[C]1[C]([C])[C];407.3277:[C]1[C]C=2[C]C3([C])[C][C][C]4C([C])([C])C([C][C]C4([C])[C]3[C][C]C2C5([C])[C][C][C][C]([C])[C]15)=O;408.3333:[C]1[C]C=2[C]C3([C])[C][C][C]4C([C])([C])C([C][C]C4([C])[C]3[C][C]C2C5([C])[C][C][C][C]([C])[C]15)=O 438.349780712 CNP0309992 C30H46O2 95.0858:[C7H12-H]+;109.1017:[C8H14-H]+;121.1014:[C9H12]+H+;135.1166:[C10H14]+H+;396.3796:[C29H46+H]+H+;407.3277:[C29H43O]+;408.3333:[C29H43O]+H+ UHFFFAOYSA CDCKBLNAQWOFID 249.06849079122668 95.0858_475.7;109.1017_209.3;121.1014_154.6;135.1166_116.6;396.3796_126.1;407.3277_999.0;408.3333_309.2 7 22 1820 1820_CNP0309992 0.7729936800526027 0.6399409512599324 InChI=1S/C30H46O2/c1-27(2,3)21-15-19(16-22(25(21)31)28(4,5)6)13-14-20-17-23(29(7,8)9)26(32)24(18-20)30(10,11)12/h15-18,31-32H,13-14H2,1-12H3 1572.0;1572.0;808.0;908.0;1572.0;1572.0;2648.0 2 95.0858:[c][c][c]C([C])([C])[C];109.1017:[c]([C])[c][c]C([C])([C])[C];121.1014:c([C])([c])[c][c]C([C])([C])[C];135.1166:[C]([C])c([c])[c][c]C([C])([C])[C];145.1014:[C]([C][c])c([c])[c][c]C([C])([C])[C];407.3277:[C]([C]c1[c]c([c]c([c]1)C([C])([C])[C])[C]([C])[C])c2[c]c(c(c([c]2)C([C])([C])[C])[O])C([C])([C])[C];408.3333:[C]([C]c1[c]c([c]c([c]1)C([C])([C])[C])[C]([C])[C])c2[c]c(c(c([c]2)C([C])([C])[C])[O])C([C])([C])[C] 438.349780712 CNP0277127 C30H46O2 95.0858:[C7H10]+H+;109.1017:[C8H12]+H+;121.1014:[C9H13]+;135.1166:[C10H15]+;145.1014:[C11H15-2H]+;407.3277:[C29H41O+H]+H+;408.3333:[C29H41O+2H]+H+ UHFFFAOYSA LRRMGPGVHYPBPL 246.337695109622 95.0858_475.7;109.1017_209.3;121.1014_154.6;135.1166_116.6;145.1014_107.0;407.3277_999.0;408.3333_309.2 7 22 1820 1820_CNP0277127 0.697319961145132 0.6146713180615698 InChI=1S/C30H46O2/c31-29(32)24-27(25-30(22-14-15-23-30)28-20-12-7-13-21-28)19-9-5-3-1-2-4-8-16-26-17-10-6-11-18-26/h2,4,7,12-13,20-21,26-27H,1,3,5-6,8-11,14-19,22-25H2,(H,31,32) 896.0;796.0;696.0;796.0;1056.0;1156.0;1244.0;1244.0;348.0 2 89.0591:[C]([C])[C]C(=O)[O];95.0858:[C]([C][C][C][C][C])=[C];101.0594:[C]([C])[C][C]C(=O)[O];109.1017:[C]([C][C][C][C][C])=[C][C];121.1014:[C](=[C])[C][C][C]([C][C])[C][C];135.1166:[C]([C])=[C][C][C][C]([C][C])[C][C];145.1014:[c]1[c][c][c]c([c]1)[C]2[C][C][C][C]2;407.3277:[C]([C][C][C][C][C][C]([C][C]=O)[C]C1([C][C][C][C]1)c2[c][c][c][c][c]2)=[C][C][C][C]([C][C])[C][C];408.3333:[C]([C][C][C][C][C][C]([C][C]=O)[C]C1([C][C][C][C]1)c2[c][c][c][c][c]2)=[C][C][C][C]([C][C])[C][C] 438.349780712 CNP0370344 C30H46O2 89.0591:[C4H6O2+2H]+H+;95.0858:[C7H12-H]+;101.0594:[C5H8O2]+H+;109.1017:[C8H14-H]+;121.1014:[C9H15-2H]+;135.1166:[C10H17-2H]+;145.1014:[C11H13]+;407.3277:[C29H42O]+H+;408.3333:[C29H42O+H]+H+ UHFFFAOYSA NHZSTQHWVLHTRJ 236.61044889089737 89.0591_145.1;95.0858_475.7;101.0594_109.4;109.1017_209.3;121.1014_154.6;135.1166_116.6;145.1014_107.0;407.3277_999.0;408.3333_309.2 9 22 1820 1820_CNP0370344 0.7383532213797211 0.6094949210006884 InChI=1S/C30H46O2/c1-18(2)30-13-12-28(6,23(30)16-30)32-24(31)26(4)10-7-9-25(3)21(26)8-11-29-15-20-19(14-22(25)29)27(20,5)17-29/h18-23H,7-17H2,1-6H3 708.0;1144.0;796.0;1091.0;1091.0;1256.0;696.0;696.0;1592.0 2 95.0858:[C]1[C][C]([C])[C]2[C][C]12;101.0594:[C][C][C]([C])O[C]=O;109.1017:[C]([C])C1([C][C]1)[C]([C])[C];111.0445:[C][C][C][C]([C])C(=O)[O];121.1014:[C]12[C][C][C]3[C][C]1C2([C])[C]3;135.1166:[C]12[C][C]C3([C])[C][C]1C2([C])[C]3;145.1014:[C]12[C][C]([C][C])[C]3[C][C]1C2([C])[C]3;407.3277:[C]1[C][C]C([C])([C]2[C][C]C34[C][C]5[C]([C][C]3C12[C])C5([C])[C]4)[C]OC6([C])[C][C]C7([C][C]67)[C][C];408.3333:[C]1[C][C]C([C])([C]2[C][C]C34[C][C]5[C]([C][C]3C12[C])C5([C])[C]4)[C]OC6([C])[C][C]C7([C][C]67)[C][C] 438.349780712 CNP0194380 C30H46O2 95.0858:[C7H10]+H+;101.0594:[C5H7O2+H]+H+;109.1017:[C8H14-H]+;111.0445:[C6H9O2-2H]+;121.1014:[C9H12]+H+;135.1166:[C10H14]+H+;145.1014:[C11H15-2H]+;407.3277:[C29H43O]+;408.3333:[C29H43O]+H+ UHFFFAOYSA PLICBZQBAQRVRT 234.6178561080176 95.0858_475.7;101.0594_109.4;109.1017_209.3;111.0445_118.9;121.1014_154.6;135.1166_116.6;145.1014_107.0;407.3277_999.0;408.3333_309.2 9 22 1820 1820_CNP0194380 0.8370827483995195 0.6091058194620038 InChI=1S/C30H46O2/c1-19(2)20(3)8-9-21(4)26-12-13-27-25-11-10-23-18-24(32-22(5)31)14-16-29(23,6)28(25)15-17-30(26,27)7/h8-9,11,19,21,23-24,26-28H,3,10,12-18H2,1-2,4-7H3 348.0;696.0;696.0;1091.0;1091.0;1044.0;796.0;1244.0 2 95.0858:[C]=[C]C(=[C])[C]([C])[C];101.0594:C([C])(=O)O[C]([C])[C];109.1017:[C](=[C]C(=[C])[C][C])[C][C];121.1014:[C](=[C]C(=[C])[C][C])[C]([C])[C];135.1166:[C](=[C]C(=[C])[C]([C])[C])[C]([C])[C];145.1014:[C]1[C][C]C2([C])[C][C][C]C(=[C])[C]12;407.3277:[C](=[C]C(=[C])[C][C])[C]([C])[C]1[C][C][C]2C3=[C][C][C]4[C][C]([C][C]C4([C])[C]3[C][C]C12[C])O[C][C];408.3333:[C](=[C]C(=[C])[C][C])[C]([C])[C]1[C][C][C]2C3=[C][C][C]4[C][C]([C][C]C4([C])[C]3[C][C]C12[C])O[C][C] 438.349780712 CNP0146285 C30H46O2 95.0858:[C7H11]+;101.0594:[C5H8O2]+H+;109.1017:[C8H12]+H+;121.1014:[C9H13]+;135.1166:[C10H16-H]+;145.1014:[C11H15-2H]+;407.3277:[C29H43O]+;408.3333:[C29H43O]+H+ UHFFFAOYSA MKNJPGLHIWWFOQ 234.46807607594675 95.0858_475.7;101.0594_109.4;109.1017_209.3;121.1014_154.6;135.1166_116.6;145.1014_107.0;407.3277_999.0;408.3333_309.2 8 22 1820 1820_CNP0146285 0.7606191284889894 0.6048403732717498 InChI=1S/C30H46O2/c1-19(2)20(3)8-9-21(4)26-12-13-27-25-11-10-23-18-24(32-22(5)31)14-16-29(23,6)28(25)15-17-30(26,27)7/h8-10,19-21,24,26-27H,11-18H2,1-7H3 1044.0;696.0;796.0;1091.0;1091.0;1392.0;1056.0;1044.0;1056.0 2 95.0858:[C](=[C])[C]([C])[C][C][C];101.0594:C([C])(=O)O[C]([C])[C];109.1017:[C](=[C][C]([C])[C][C])[C][C];111.0445:C([C])(=O)O[C][C][C]=[C];121.1014:[C][C]=C1[C][C][C][C][C]1[C];135.1166:[C](=[C])[C]([C])[C]1[C][C][C][C]1[C];145.1014:[C]1[C]=C2[C][C][C][C]C2([C])[C]=[C]1;407.3277:[C](=[C][C]([C])[C][C])[C]([C])[C]1[C][C][C]2C=3[C][C]=C4[C][C]([C][C]C4([C])C3[C][C]C12[C])O[C][C];408.3333:[C](=[C][C]([C])[C][C])[C]([C])[C]1[C][C][C]2C=3[C][C]=C4[C][C]([C][C]C4([C])C3[C][C]C12[C])O[C][C] 438.349780712 CNP0184530 C30H46O2 95.0858:[C7H11]+;101.0594:[C5H8O2]+H+;109.1017:[C8H14-H]+;111.0445:[C6H7O2]+;121.1014:[C9H13]+;135.1166:[C10H15]+;145.1014:[C11H13]+;407.3277:[C29H43O]+;408.3333:[C29H43O]+H+ UHFFFAOYSA PHJBQRYRTHXDED 232.82614304907517 95.0858_475.7;101.0594_109.4;109.1017_209.3;111.0445_118.9;121.1014_154.6;135.1166_116.6;145.1014_107.0;407.3277_999.0;408.3333_309.2 9 22 1820 1820_CNP0184530 0.736435135010733 0.6039133724034363 InChI=1S/C30H46O2/c1-19(2)20(3)8-9-21(4)26-12-13-27-25-11-10-23-18-24(32-22(5)31)14-16-29(23,6)28(25)15-17-30(26,27)7/h8-11,19-21,24,26-28H,12-18H2,1-7H3 1044.0;696.0;796.0;1091.0;1091.0;1392.0;1244.0;1044.0;1056.0 2 95.0858:[C](=[C])[C]([C])[C][C][C];101.0594:C([C])(=O)O[C]([C])[C];109.1017:[C](=[C][C]([C])[C][C])[C][C];111.0445:C([C])(=O)O[C][C][C]=[C];121.1014:[C](=[C][C]([C])[C][C])[C]([C])[C];135.1166:[C](=[C])[C]([C])[C]1[C][C][C][C]1[C];145.1014:[C]=1[C]=C2[C][C][C][C]C2([C])[C][C]1;407.3277:[C](=[C][C]([C])[C][C])[C]([C])[C]1[C][C][C]2C3=[C][C]=C4[C][C]([C][C]C4([C])[C]3[C][C]C12[C])O[C][C];408.3333:[C](=[C][C]([C])[C][C])[C]([C])[C]1[C][C][C]2C3=[C][C]=C4[C][C]([C][C]C4([C])[C]3[C][C]C12[C])O[C][C] 438.349780712 CNP0155157 C30H46O2 95.0858:[C7H11]+;101.0594:[C5H8O2]+H+;109.1017:[C8H14-H]+;111.0445:[C6H7O2]+;121.1014:[C9H15-2H]+;135.1166:[C10H15]+;145.1014:[C11H13]+;407.3277:[C29H43O]+;408.3333:[C29H43O]+H+ UHFFFAOYSA NGEVNHYPVVOXPB 232.4693050364189 95.0858_475.7;101.0594_109.4;109.1017_209.3;111.0445_118.9;121.1014_154.6;135.1166_116.6;145.1014_107.0;407.3277_999.0;408.3333_309.2 9 22 1820 1820_CNP0155157 0.7286370134242883 0.5969624710937859 InChI=1S/C30H46O2/c1-19(2)20(3)8-9-21(4)26-12-13-27-25-11-10-23-18-24(32-22(5)31)14-16-29(23,6)28(25)15-17-30(26,27)7/h8-9,13,19-21,23-24,26H,10-12,14-18H2,1-7H3 1044.0;696.0;796.0;1091.0;1091.0;1044.0;1044.0;1044.0 2 95.0858:[C](=[C][C][C])[C]([C])[C];101.0594:C([C])(=O)O[C]([C])[C];109.1017:[C](=[C][C]([C])[C][C])[C][C];121.1014:[C]=1[C][C]([C][C])C([C])([C])[C]1;135.1166:[C]=1[C][C]([C][C])C([C])([C][C])[C]1;145.1014:[C]=1[C][C]C2([C])[C][C][C]=C([C])C12;407.3277:[C](=[C][C]([C])[C][C])[C]([C])[C]1[C][C]=C2C=3[C][C][C]4[C][C]([C][C]C4([C])C3[C][C]C12[C])O[C][C];408.3333:[C](=[C][C]([C])[C][C])[C]([C])[C]1[C][C]=C2C=3[C][C][C]4[C][C]([C][C]C4([C])C3[C][C]C12[C])O[C][C] 438.349780712 CNP0017689 C30H46O2 95.0858:[C7H11]+;101.0594:[C5H8O2]+H+;109.1017:[C8H14-H]+;121.1014:[C9H13]+;135.1166:[C10H15]+;145.1014:[C11H13]+;407.3277:[C29H43O]+;408.3333:[C29H43O]+H+ UHFFFAOYSA QZSOQOOFGQQOKW 229.7936378452779 95.0858_475.7;101.0594_109.4;109.1017_209.3;121.1014_154.6;135.1166_116.6;145.1014_107.0;407.3277_999.0;408.3333_309.2 8 22 1820 1820_CNP0017689 0.7348733439286984 0.5962699330474239 InChI=1S/C30H46O2/c1-20(2)30(16-10-21(3)11-17-30)32-26(31)28(6)14-7-13-27(5)24(28)12-15-29-18-22(4)23(19-29)8-9-25(27)29/h10,20,23-25H,4,7-9,11-19H2,1-3,5-6H3 708.0;1144.0;1091.0;1044.0;1091.0;1244.0;696.0;696.0 2 95.0858:[C]1[C]=C([C])[C][C][C]1;101.0594:[C]([C])([C])[C]O[C]=O;109.1017:[C]1[C][C][C]([C])[C][C]1[C];111.0445:[C]([C])([C])[C]([C])O[C]=O;121.1014:[C]1[C][C]2[C][C]([C]C2=[C])[C]1;135.1166:[C]1[C][C]2[C]C([C])([C]C2=[C])[C]1;407.3277:[C]1[C][C]2[C]C3([C][C][C]4C([C])([C][C][C]C4([C])[C]OC5([C][C]=C([C])[C][C]5)[C][C])[C]13)[C]C2=[C];408.3333:[C]1[C][C]2[C]C3([C][C][C]4C([C])([C][C][C]C4([C])[C]OC5([C][C]=C([C])[C][C]5)[C][C])[C]13)[C]C2=[C] 438.349780712 CNP0003421 C30H46O2 95.0858:[C7H10]+H+;101.0594:[C5H7O2+H]+H+;109.1017:[C8H13]+;111.0445:[C6H9O2-2H]+;121.1014:[C9H12]+H+;135.1166:[C10H14]+H+;407.3277:[C29H43O]+;408.3333:[C29H43O]+H+ UHFFFAOYSA CMRBNBQSOJNLFB 229.5270535209264 95.0858_475.7;101.0594_109.4;109.1017_209.3;111.0445_118.9;121.1014_154.6;135.1166_116.6;407.3277_999.0;408.3333_309.2 8 22 1820 1820_CNP0003421 0.7502359422228038 1.0 InChI=1S/C26H44O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(27)25-23(28)20-21-24(29)26(25)30/h6-7,24,28-29H,2-5,8-21H2,1H3 696.0;348.0;896.0;1060.0;796.0;448.0;908.0;896.0;348.0;696.0;1256.0;696.0;696.0 2 71.0507:[C]([C])[C][C]=O;71.0852:[C]([C])[C][C][C];73.0645:[C]([C])[C][C]=O;89.0598:[C]([C][C][O])[C][O];95.0849:[C]([C])[C][C][C]=[C][C];113.1313:[C]([C])[C][C][C][C]=[C][C];149.0247:[C]1[C][C]=C(C([C])=O)C([C]1[O])=O;164.1537:[C]([C])[C][C][C]=[C][C][C][C][C][C][C];197.0793:[C]([C])[C]C(C1=C([C][C][C](C1=O)[O])[O])=O;251.2367:[C]([C])[C]=[C][C][C][C][C][C][C][C][C][C][C][C][C][C]=O;341.2626:[C]([C])[C][C][C][C]=[C][C][C][C][C][C][C][C][C][C][C][C][C]C(C(=[C])[C]=O)=O;391.3176:[C]([C])[C][C][C][C]=[C][C][C][C][C][C][C][C][C][C][C][C][C]C(C(=C([C][C])[O])[C]=O)=O;392.3244:[C]([C])[C][C][C][C]=[C][C][C][C][C][C][C][C][C][C][C][C][C]C([C]=C([C][C][C][O])[O])=O 420.323959888 CNP0235204 C26H44O4 71.0507:[C4H6O]+H+;71.0852:[C5H11]+;73.0645:[C4H6O+2H]+H+;89.0598:[C4H7O2+H]+H+;95.0849:[C7H12-H]+;113.1313:[C8H15+H]+H+;149.0247:[C8H7O3-2H]+;164.1537:[C12H22-2H]+;197.0793:[C10H13O4]+;251.2367:[C17H30O]+H+;341.2626:[C23H35O2-2H]+;391.3176:[C25H42O3]+H+;392.3244:[C25H44O3]+ UHFFFAOYSA LZEAIEMZXDHOKL 402.0597187199023 71.0507_453.4;71.0852_415.0;73.0645_322.8;89.0598_683.9;95.0849_438.0;113.1313_315.1;149.0247_330.4;164.1537_338.1;197.0793_376.5;251.2367_376.5;341.2626_407.3;391.3176_561.0;392.3244_315.1 13 24 1827 1827_CNP0235204 1.0 0.8768595701643295 InChI=1S/C26H44O4/c1-16(2)6-7-17(3)20-8-9-21(25(20,4)12-13-27)19-15-23(29)22-14-18(28)10-11-26(22,5)24(19)30/h15-18,20-23,27-29H,6-14H2,1-5H3 796.0;348.0;696.0;1492.0;696.0;1056.0;1156.0;1244.0;696.0;696.0;696.0;1244.0 2 71.0507:[C][C][C]([C])[O];71.0852:[C][C][C]([C])[C];73.0645:[C][C][C]([C])[O];89.0598:[C]([C][C][C][O])[O];93.0707:[C]1[C][C][C][C][C]1[C];95.0849:[C]1[C][C][C][C][C]1[C];113.1313:[C]([C][C]([C])[C])[C]([C])[C];164.1537:[C]([C][C]([C])[C])[C]([C])[C]([C])[C]([C])[C];251.2367:[C]([C][C]([C])[C])[C]([C])[C]1[C][C][C]([C]=[C])C1([C])[C][C][O];341.2626:[C]([C][C]([C])[C])[C]([C])[C]1[C][C][C](C2=[C][C]([C]([C])C([C])([C])C2=O)[O])C1([C])[C];391.3176:[C]([C][C]([C])[C])[C]([C])[C]1[C][C][C](C2=[C][C]([C]([C])C([C])([C][C])C2=O)[O])C1([C])[C][C][O];392.3244:[C]([C][C]([C])[C])[C]([C])[C]1[C][C][C]([C]=[C][C]([C]2[C][C]([C][C][C]2[C])[O])[O])C1([C])[C][C][O] 420.32395988799993 CNP0431690 C26H44O4 71.0507:[C4H8O-H]+;71.0852:[C5H11]+;73.0645:[C4H8O]+H+;89.0598:[C4H7O2+H]+H+;93.0707:[C7H9]+;95.0849:[C7H9+H]+H+;113.1313:[C8H16]+H+;164.1537:[C12H22-2H]+;251.2367:[C17H30O]+H+;341.2626:[C23H35O2-2H]+;391.3176:[C25H42O3]+H+;392.3244:[C25H44O3]+ UHFFFAOYSA MUFBGTPGYVEVOH 352.5499121371247 71.0507_453.4;71.0852_415.0;73.0645_322.8;89.0598_683.9;93.0707_391.9;95.0849_438.0;113.1313_315.1;164.1537_338.1;251.2367_376.5;341.2626_407.3;391.3176_561.0;392.3244_315.1 12 24 1827 1827_CNP0431690 0.9785361883265752 0.8565119373087354 InChI=1S/C26H44O4/c1-5-17-21-14-16(27)10-12-26(21,4)20-11-13-25(3)18(15(2)6-9-22(28)29)7-8-19(25)23(20)24(17)30/h15-21,23-24,27,30H,5-14H2,1-4H3,(H,28,29) 796.0;1144.0;696.0;896.0;1156.0;1044.0;1244.0;1592.0;1044.0;1144.0;1256.0;696.0;796.0 2 71.0507:[C][C][C]([C])[O];71.0852:[C][C][C][C][C];73.0645:[C][C][C]([C])[O];89.0598:[C]([C][C])C(=O)[O];93.0707:[C]1[C][C][C][C][C]1[C];95.0849:[C]1[C][C]C([C])([C])[C]1;107.086:[C]1[C][C]([C][C])[C]([C])[C]1;113.1313:[C]([C])[C][C]([C])[C]([C])[C];164.1537:[C]1[C][C]([C][C])C2([C])[C][C][C][C][C]12;251.2367:[C]([C])[C][C]([C]1[C]2[C][C][C]([C]([C])[C])C2([C])[C][C][C]1)[O];341.2626:[C]([C])[C]1[C]([C])[C]([C])[C]2[C][C]C3([C])[C]([C][C][C]3[C]2[C]1[O])[C]([C])[C][C][C]=O;391.3176:[C]([C])[C]1[C]([C])C([C])([C][C])[C]2[C][C]C3([C])[C]([C][C][C]3[C]2[C]1[O])[C]([C])[C][C]C(=O)[O];392.3244:[C]([C])[C]1[C]([C])C([C])([C][C])[C]2[C][C]C3([C])[C]([C][C][C]3[C]2[C]1[O])[C]([C])[C][C]C(=O)[O] 420.323959888 CNP0074702 C26H44O4 71.0507:[C4H8O-H]+;71.0852:[C5H9+H]+H+;73.0645:[C4H8O]+H+;89.0598:[C4H6O2+2H]+H+;93.0707:[C7H10-H]+;95.0849:[C7H11]+;107.086:[C8H13-2H]+;113.1313:[C8H14+2H]+H+;164.1537:[C12H19]+H+;251.2367:[C17H29O+H]+H+;341.2626:[C23H35O2-2H]+;391.3176:[C25H42O3]+H+;392.3244:[C25H42O3+H]+H+ UHFFFAOYSA ZXERDUOLZKYMJM 344.36894859458874 71.0507_453.4;71.0852_415.0;73.0645_322.8;89.0598_683.9;93.0707_391.9;95.0849_438.0;107.086_553.3;113.1313_315.1;164.1537_338.1;251.2367_376.5;341.2626_407.3;391.3176_561.0;392.3244_315.1 13 24 1827 1827_CNP0074702 0.8806469737409378 0.8511980040873028 InChI=1S/C26H44O4/c1-5-30-24(29)11-6-16(2)20-9-10-21-19-8-7-17-14-18(27)12-13-25(17,3)22(19)15-23(28)26(20,21)4/h16-23,27-28H,5-15H2,1-4H3 796.0;1144.0;696.0;448.0;1156.0;1056.0;1156.0;1592.0;1156.0;1592.0;1256.0;696.0;796.0 2 71.0507:[C][C][C]([C])[O];71.0852:[C][C][C][C][C];73.0645:[C][C][C]([C])[O];89.0598:[C]([C])OC([C])=O;93.0707:[C]1[C][C][C][C][C]1[C];95.0849:[C]1[C][C][C][C][C]1[C];107.086:[C]1[C][C][C][C]([C])[C]1[C];113.1313:[C][C][C]([C])[C]([C])[C][C];164.1537:[C]1[C][C]2[C][C][C][C]C2([C])[C]([C])[C]1;251.2367:[C]1[C][C]([C])C([C])([C][C])[C]2[C][C]([C]([C])[C]([C][C])[C]12)[O];341.2626:[C]([C])OC([C][C][C]([C])[C]1[C][C][C]2[C]3[C][C][C]([C])[C]([C])[C]3[C][C]C12[C])=O;391.3176:[C]([C])OC([C][C][C]([C])[C]1[C][C][C]2[C]3[C][C][C]([C])C([C])([C][C])[C]3[C][C](C12[C])[O])=O;392.3244:[C]([C])OC([C][C][C]([C])[C]1[C][C][C]2[C]3[C][C][C]([C])C([C])([C][C])[C]3[C][C](C12[C])[O])=O 420.32395988799993 CNP0272988 C26H44O4 71.0507:[C4H8O-H]+;71.0852:[C5H9+H]+H+;73.0645:[C4H8O]+H+;89.0598:[C4H7O2+H]+H+;93.0707:[C7H10-H]+;95.0849:[C7H10]+H+;107.086:[C8H12-H]+;113.1313:[C8H14+2H]+H+;164.1537:[C12H18+H]+H+;251.2367:[C17H28O+2H]+H+;341.2626:[C23H35O2-2H]+;391.3176:[C25H42O3]+H+;392.3244:[C25H42O3+H]+H+ UHFFFAOYSA ZFVNCIMEWULGEX 342.2324300982832 71.0507_453.4;71.0852_415.0;73.0645_322.8;89.0598_683.9;93.0707_391.9;95.0849_438.0;107.086_553.3;113.1313_315.1;164.1537_338.1;251.2367_376.5;341.2626_407.3;391.3176_561.0;392.3244_315.1 13 24 1827 1827_CNP0272988 0.9682810843212564 0.8333568056414188 InChI=1S/C26H44O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-23-29-25(27)26(28)30-24/h17-18,20-21,24H,2-16,19,22-23H2,1H3 1156.0;348.0;1532.0;1532.0;796.0;696.0;796.0;348.0;696.0;448.0;1156.0;708.0;708.0 2 71.0507:[C](=[C])[C][C][O];71.0852:[C]([C])[C][C][C];73.0645:[C]([C])[C]([C])[O];89.0598:[C]([C])[C]([C][O])[O];93.0707:[C]([C])[C]=[C][C][C]=[C];95.0849:[C]([C])[C]=[C][C][C]=[C];107.086:[C]([C])[C][C]=[C][C][C]=[C];113.1313:[C]([C])[C][C][C][C][C][C];164.1537:[C]([C])[C][C][C][C][C][C]=[C][C][C]=[C];197.0793:[C](=[C])[C][C]=[C][C][C]1[C]OC(C(=O)O1)=O;251.2367:[C]([C])[C][C][C][C][C][C][C][C][C]=[C][C][C]=[C][C][C][O];391.3176:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]=[C][C][C]=[C][C][C]OC([C]=O)=O;392.3244:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]=[C][C][C]=[C][C][C]([C][O])O[C]=O 420.323959888 CNP0250356 C26H44O4 71.0507:[C4H5O+H]+H+;71.0852:[C5H11]+;73.0645:[C4H6O+2H]+H+;89.0598:[C4H6O2+2H]+H+;93.0707:[C7H10-H]+;95.0849:[C7H10]+H+;107.086:[C8H12-H]+;113.1313:[C8H17]+;164.1537:[C12H20]+;197.0793:[C10H11O4+H]+H+;251.2367:[C17H29O+H]+H+;391.3176:[C25H42O3]+H+;392.3244:[C25H44O3]+ UHFFFAOYSA KKLIWBRQYWFBNJ 335.0592028695051 71.0507_453.4;71.0852_415.0;73.0645_322.8;89.0598_683.9;93.0707_391.9;95.0849_438.0;107.086_553.3;113.1313_315.1;164.1537_338.1;197.0793_376.5;251.2367_376.5;391.3176_561.0;392.3244_315.1 13 24 1827 1827_CNP0250356 0.9526267124472596 0.7785345329754579 InChI=1S/C26H44O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-25(28)23(27)21-24(30-2)26(22)29/h21,28H,3-20H2,1-2H3 1144.0;348.0;448.0;1044.0;1408.0;796.0;696.0;348.0;708.0;1508.0 2 71.0507:[C]([C])[C]=[C][O];71.0852:[C]([C])[C][C][C];95.0849:[C]([C])[C][C][C][C][C];113.1313:[C]([C])[C][C][C][C][C][C];149.0247:[C]([C])C1=C(C([C]=[C]C1=O)=O)[O];164.1537:[C]([C])[C][C][C][C][C][C][C][C][C][C];197.0793:[C]([C])[C]C1=C(C([C]=C(C1=O)O[C])=O)[O];251.2367:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C]=[C][O];391.3176:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]C(=[C][O])C(C(=[C])O[C])=O;392.3244:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]C(=[C][O])C(C(=[C])O[C])=O 420.323959888 CNP0226918 C26H44O4 71.0507:[C4H5O+H]+H+;71.0852:[C5H11]+;95.0849:[C7H12-H]+;113.1313:[C8H17]+;149.0247:[C8H5O3]+;164.1537:[C12H22-2H]+;197.0793:[C10H11O4+H]+H+;251.2367:[C17H31O]+;391.3176:[C25H44O3-H]+;392.3244:[C25H44O3]+ UHFFFAOYSA SUAQMIMGKZVLBE 313.0173753418431 71.0507_453.4;71.0852_415.0;95.0849_438.0;113.1313_315.1;149.0247_330.4;164.1537_338.1;197.0793_376.5;251.2367_376.5;391.3176_561.0;392.3244_315.1 10 24 1827 1827_CNP0226918 0.8986648145075454 0.7643977928834705 InChI=1S/C26H44O4/c1-15(2)6-7-16(3)19-8-9-20-18-13-23(29)26(30)14-17(27)12-22(28)25(26,5)21(18)10-11-24(19,20)4/h6-7,15-23,27-30H,8-14H2,1-5H3 1156.0;448.0;1492.0;696.0;1244.0;1044.0;1244.0;1492.0;1044.0;1244.0;1492.0;696.0;796.0 2 71.0507:[C]([C][C][O])[C];71.0852:[C]=[C][C]([C])[C];73.0645:[C]([C])([C][C])[O];89.0598:[C]([C][C][O])([C])[O];93.0707:[C](=[C][C][C])[C]([C])[C];95.0849:[C](=[C][C][C])[C]([C])[C];107.086:[C]1[C][C]([C][C])[C]([C])[C]1;133.0856:[C]([C])([C][C]([C]([C])[O])[O])[O];164.1537:[C](=[C][C][C])[C]([C])[C]1[C][C][C][C]1[C];197.0793:[C]1([C][C]([C]2[C][C][C][C](C2([C]1)[O])[O])[O])[O];251.2367:[C](=[C][C]([C])[C])[C]([C])[C]([C])C([C])([C])[C]([C])[C][C][C][O];391.3176:[C](=[C][C]([C])[C])[C]([C])[C]1[C][C][C]2[C]3[C][C](C([C])(C([C])([C]3[C][C]C12[C])[C]([C])[O])[O])[O];392.3244:[C](=[C][C]([C])[C])[C]([C])[C]1[C][C][C]2[C]3[C][C](C([C])(C([C])([C]3[C][C]C12[C])[C]([C])[O])[O])[O] 420.32395988799993 CNP0386395 C26H44O4 71.0507:[C4H5O+H]+H+;71.0852:[C5H9+H]+H+;73.0645:[C4H7O+H]+H+;89.0598:[C4H8O2]+H+;93.0707:[C7H11-2H]+;95.0849:[C7H11]+;107.086:[C8H13-2H]+;133.0856:[C6H11O3+H]+H+;164.1537:[C12H19]+H+;197.0793:[C10H15O4-2H]+;251.2367:[C17H29O+H]+H+;391.3176:[C25H42O3]+H+;392.3244:[C25H42O3+H]+H+ UHFFFAOYSA AQDAYDTZHUECMQ 307.3335615968423 71.0507_453.4;71.0852_415.0;73.0645_322.8;89.0598_683.9;93.0707_391.9;95.0849_438.0;107.086_553.3;133.0856_376.5;164.1537_338.1;197.0793_376.5;251.2367_376.5;391.3176_561.0;392.3244_315.1 13 24 1827 1827_CNP0386395 0.8462433044191999 0.7503794599003901 InChI=1S/C26H44O4/c1-15(14-27)5-6-16(2)20-13-23(30)24-18-12-22(29)21-11-17(28)7-9-25(21,3)19(18)8-10-26(20,24)4/h5-6,15-24,27-30H,7-14H2,1-4H3 696.0;1508.0;612.0;1492.0;908.0;908.0;708.0;696.0;1156.0;796.0 2 71.0507:[C]=[C][C][C][O];71.0852:[C]([C])([C])[C][C];73.0645:[C]([C])([C])[C][O];89.0598:[C]([C][C][C][O])[O];93.0707:[C](=[C][C]([C])[C])[C][C];95.0849:[C](=[C][C]([C])[C])[C][C];107.086:[C](=[C][C]([C])[C])[C]([C])[C];341.2626:[C](=[C])[C]([C])[C]1[C][C]([C]2[C]3[C][C]([C]4[C][C][C][C]C4([C])[C]3[C][C]C12[C])[O])[O];391.3176:[C](=[C][C]([C])[C][O])[C]([C])[C]1[C][C]([C]2[C]3[C][C]([C]([C])C([C])([C][C])[C]3[C][C]C12[C])[O])[O];392.3244:[C](=[C][C]([C])[C][O])[C]([C])[C]1[C][C]([C]2[C]3[C][C]([C]([C])C([C])([C][C])[C]3[C][C]C12[C])[O])[O] 420.323959888 CNP0303666 C26H44O4 71.0507:[C4H6O]+H+;71.0852:[C5H8+2H]+H+;73.0645:[C4H8O]+H+;89.0598:[C4H7O2+H]+H+;93.0707:[C7H11-2H]+;95.0849:[C7H11]+;107.086:[C8H12-H]+;341.2626:[C23H35O2-2H]+;391.3176:[C25H42O3]+H+;392.3244:[C25H42O3+H]+H+ UHFFFAOYSA OJUYKMCASYNMLF 301.697354580743 71.0507_453.4;71.0852_415.0;73.0645_322.8;89.0598_683.9;93.0707_391.9;95.0849_438.0;107.086_553.3;341.2626_407.3;391.3176_561.0;392.3244_315.1 10 24 1827 1827_CNP0303666 0.8631806739718225 0.6699373727062343 InChI=1S/C22H40N6O2/c1-2-3-4-5-6-7-8-12-17-19(18-13-11-15-28(18)22(25)27-17)20(29)30-16-10-9-14-26-21(23)24/h17H,2-16H2,1H3,(H2,25,27)(H4,23,24,26) 448.0;348.0;348.0;896.0;960.0;1201.0;1015.0;1115.0;348.0;1213.0;908.0 2 71.0507:[N]=C([N])[N][C];71.0852:[C]([C])[C][C][C];73.0645:[N]=C([N])[N][C];89.0598:[C]([C])[C]O[C]=O;95.0849:[C]([C])[C][C][C][C][C];113.1313:[C]([C])[C][C][C][C][C][C];149.0247:[C]1[C][C]N(C1=[C]C(=O)[O])[C]=[N];161.0633:[C]1[C][C]N2C1=C([C][N]C2=[N])[C]=O;251.2367:[C]([C])[C][C][C][C][C][C][C][C][N]C(=[N])N1[C][C][C][C]1;391.3176:[C]([C])[C][C][C][C][C][C][C][C]C(=C1[C][C][C]N1[C]=[N])C(=O)O[C][C][C][C][N][C]=[N];392.3244:[C]([C])[C][C][C][C][C][C][C][C]C(=C1[C][C][C]N1[C]=[N])C(=O)O[C][C][C][C][N][C]=[N] 420.32127452 CNP0198694 C22H40N6O2 71.0507:[C2H6N3-H]+;71.0852:[C5H11]+;73.0645:[C2H6N3]+H+;89.0598:[C4H6O2+2H]+H+;95.0849:[C7H13-2H]+;113.1313:[C8H17]+;149.0247:[C7H7N2O2-2H]+;161.0633:[C8H9N3O-2H]+;251.2367:[C15H28N3]+H+;391.3176:[C22H37N4O2+H]+H+;392.3244:[C22H37N4O2+2H]+H+ UHFFFAOYSA CNYOJFKISRGTCX 269.3548316302189 71.0507_453.4;71.0852_415.0;73.0645_322.8;89.0598_683.9;95.0849_438.0;113.1313_315.1;149.0247_330.4;161.0633_368.9;251.2367_376.5;391.3176_561.0;392.3244_315.1 11 24 1827 1827_CNP0198694 0.7096478373636916 0.5965080342369884 InChI=1S/C24H41N3O3/c1-22(2)16-20(26-17-18-7-6-13-27(18)4)24(9-8-21(28)25-12-14-30-5)11-10-23(3,29)15-19(22)24/h6-7,13,19-20,26,29H,8-12,14-17H2,1-5H3,(H,25,28)/p+1 796.0;1101.0;696.0;1673.0;2120.0;920.0;1784.0 2 71.0507:C([C])([C])([C])[O];71.0852:[C][C][C]([C])[C];73.0645:C([C])([C])([C])[O];251.2367:[C]([C])C12[C][C]C([C])([C][C]2C([C])([C])[C][C]1[N][C][c])[O];341.2626:[C]([C]C(=[N+][C][C]O[C])[O])C1([C][C]C([C])([C][C]1)[O])[C][N][C][c]n([C])[c];391.3176:[c]1[c][c]n([C])c1[C][N][C]2[C]C([C])([C])[C]3[C]C([C])([C][C]C32[C][C][C]=[N+][C][C][O])[O];392.3244:[C]([C][C]=[N+][C][C]O[C])C12[C][C]C([C])([C][C]2C([C])([C])[C][C]1[N][C]c([c])n([C])[c])[O] 420.3220686240901 CNP0037498 C24H42N3O3+ 71.0507:[C4H8O-H]+;71.0852:[C5H9+H]+H+;73.0645:[C4H8O]+H+;251.2367:[C16H27NO+H]+H+;341.2626:[C18H32N3O3+2H]+H+;391.3176:[C23H38N3O2+2H]+H+;392.3244:[C23H39N3O2+2H]+H+ UHFFFAOYSA PZGNPNPTHBNCNO 239.83185245948536 71.0507_453.4;71.0852_415.0;73.0645_322.8;251.2367_376.5;341.2626_407.3;391.3176_561.0;392.3244_315.1 7 24 1827 1827_CNP0037498 0.6404273063815141 0.5923432910998075 InChI=1S/C22H38N6O2/c1-2-3-4-5-6-7-8-12-17-19(18-13-11-15-28(18)22(25)27-17)20(29)30-16-10-9-14-26-21(23)24/h25H,2-16H2,1H3,(H4,23,24,26)/p+2 653.0;348.0;448.0;896.0;1409.0;1118.0;1291.0;348.0;1213.0;708.0;1365.0 2 71.0507:[C]([C])[N][C]=[N+];71.0852:[C]([C])[C][C][C];73.0645:[N+]=C([N+])[N][C];89.0598:[C]([C])[C]O[C]=O;95.0849:[C]([C])[C][C][C][C][c];113.1313:[C]([C])[C][C][C][C][C][C];149.0247:[C]1[C][C]n(c1[c]C(=O)[O])c=[N];161.0633:[C]1[C][C]n2c1c([c]nc2=[N])[C]=O;164.1537:[C]([C])[C][C][C][C][C][C][C]c([c])[n];391.3176:[C]([C])[C][C][C][C][C][C][C]c1c(c2[C][C][C]n2[c]n1)C(=O)O[C][C][C][C][N][C]=[N+];392.3244:[C]([C])[C][C][C][C][C][C]c1c(c2[C][C][C]n2c(=[N])n1)[C]O[C][C][C][C][N]C(=[N+])[N+] 420.32017736018 CNP0436695 C22H40N6O2+2 71.0507:[C3H6N2]+H+;71.0852:[C5H11]+;73.0645:[C2H8N3-H]+;89.0598:[C4H6O2+2H]+H+;95.0849:[C7H12-H]+;113.1313:[C8H17]+;149.0247:[C7H7N2O2-2H]+;161.0633:[C8H7N3O]+;164.1537:[C11H19N-H]+;391.3176:[C22H36N4O2+2H]+H+;392.3244:[C21H37N6O+2H]+H+ UHFFFAOYSA ZSESMTWOSVTWCN 238.1573770052098 71.0507_453.4;71.0852_415.0;73.0645_322.8;89.0598_683.9;95.0849_438.0;113.1313_315.1;149.0247_330.4;161.0633_368.9;164.1537_338.1;391.3176_561.0;392.3244_315.1 11 24 1827 1827_CNP0436695 0.6390547006667366 0.5898665231546552 InChI=1S/C22H40N6O2/c1-24-9-6-17(7-10-24)28-11-8-19-21(28)22(30)23-16-18(26(19)3)4-5-20(29)27-14-12-25(2)13-15-27/h17-19,21H,4-16H2,1-3H3,(H,23,30) 915.0;1015.0;1001.0;961.0;961.0;1158.0 2 71.0507:[C]([C][N][C])[N];71.0852:[C][C][C][C][C];151.096:[C][C][C]1[C]C(=N[C][C]N1[C])[O];251.2367:[C][C][C]([C])N([C])[C]1[C][C]N([C]2[C][C]N([C])[C][C]2)[C]1;391.3176:[C]([C][C]([C][N])N([C])[C]1[C][C]N([C]2[C][C]N([C])[C][C]2)[C]1)C(N3[C][C]N([C])[C][C]3)=O;392.3244:[C]([C][C]([C][N])N([C])[C]1[C][C]N([C]2[C][C]N([C])[C][C]2)[C]1)C(N3[C][C]N([C])[C][C]3)=O 420.32127452 CNP0039259 C22H40N6O2 71.0507:[C3H7N2]+;71.0852:[C5H9+H]+H+;151.096:[C8H13N2O-2H]+;251.2367:[C15H28N3]+H+;391.3176:[C21H39N6O]+;392.3244:[C21H39N6O]+H+ UHFFFAOYSA MVJABNIWOYMNMA 237.16156838184736 71.0507_453.4;71.0852_415.0;151.096_999.0;251.2367_376.5;391.3176_561.0;392.3244_315.1 6 24 1827 1827_CNP0039259 0.6313778675176656 0.584975900908057 InChI=1S/C26H44O4/c1-3-22(2)18-15-13-11-9-7-5-4-6-8-10-12-14-16-21-30-26(29)23-19-17-20-24(27)25(23)28/h17,19-20,22,27-28H,3-16,18,21H2,1-2H3 808.0;448.0;348.0;708.0;896.0;1191.0;1224.0;348.0;708.0 2 71.0507:[C]([C])[C][C][O];71.0852:[C]([C])[C]([C])[C];73.0645:[C]([C])[C][C][O];89.0598:[C]([C])[C]O[C]=O;113.1313:[C]([C])[C]([C])[C][C][C][C];149.0247:[c]1[c][c][c]c(c1C(=O)O[C])[O];197.0793:[C]([C])[C]OC(c1[c][c][c]c(c1[O])[O])=O;391.3176:[C]([C][C][C][C][C][C][C][C]O[C]c1[c][c][c]c(c1[O])[O])[C][C][C][C][C][C][C]([C])[C];392.3244:[C]([C])[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]OC(c([c][c][c])[c][O])=O 420.32395988799993 CNP0142622 C26H44O4 71.0507:[C4H8O-H]+;71.0852:[C5H11]+;73.0645:[C4H8O]+H+;89.0598:[C4H6O2+2H]+H+;113.1313:[C8H17]+;149.0247:[C8H5O3]+;197.0793:[C10H11O4+H]+H+;391.3176:[C25H41O3+H]+H+;392.3244:[C25H43O3]+H+ UHFFFAOYSA ZIYGPPWKTJHONC 235.1952461770148 71.0507_453.4;71.0852_415.0;73.0645_322.8;89.0598_683.9;113.1313_315.1;149.0247_330.4;197.0793_376.5;391.3176_561.0;392.3244_315.1 9 24 1827 1827_CNP0142622 0.6840816911943605 0.583691131112655 InChI=1S/C26H44O4/c1-5-18(2)13-22(28)30-17-23(3)10-6-11-24(4)21(23)8-7-19-15-26(29,16-27)20-9-12-25(19,24)14-20/h18-21,27,29H,5-17H2,1-4H3 708.0;348.0;908.0;908.0;1492.0;1439.0;1392.0;1191.0;1244.0;1291.0;1492.0 2 71.0507:[C]([C])[C][C]=O;71.0852:[C]([C])[C]([C])[C];73.0645:[C]([C])[C][C]=O;89.0598:[C]([C])[C]C(=O)[O];93.0707:[C]1[C][C][C][C]1[C][C];95.0849:[C]1[C][C][C][C]1[C][C];107.086:[C]1[C][C][C]([C])[C][C]1[C];164.1537:[C]1[C][C]([C])C2([C][C][C][C]2)[C]([C])[C]1;251.2367:[C]([C])[C]([C])[C][C]O[C]C1([C])[C][C][C][C]([C])[C]1[C][C];391.3176:[C]1[C][C]2[C]C([C][O])([C]3[C][C]C2([C]3)C4([C])[C][C][C]C([C])([C]O[C][C][C]([C])[C])[C]14)[O];392.3244:[C]1[C][C]2[C]C([C][O])([C]3[C][C]C2([C]3)C4([C])[C][C][C]C([C])([C]O[C][C][C]([C])[C])[C]14)[O] 420.323959888 CNP0133703 C26H44O4 71.0507:[C4H6O]+H+;71.0852:[C5H11]+;73.0645:[C4H6O+2H]+H+;89.0598:[C4H6O2+2H]+H+;93.0707:[C7H10-H]+;95.0849:[C7H10]+H+;107.086:[C8H13-2H]+;164.1537:[C12H18+H]+H+;251.2367:[C17H30O]+H+;391.3176:[C25H41O3+H]+H+;392.3244:[C25H41O3+2H]+H+ UHFFFAOYSA FDSLMCIQCBYWLS 234.67869199445568 71.0507_453.4;71.0852_415.0;73.0645_322.8;89.0598_683.9;93.0707_391.9;95.0849_438.0;107.086_553.3;164.1537_338.1;251.2367_376.5;391.3176_561.0;392.3244_315.1 11 24 1827 1827_CNP0133703 0.8314022976388563 0.3914078904566012 InChI=1S/C26H44O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21-24(28)26(30)25(29)22-19-17-20-23-27/h10-11,24-30H,2-9,12-16,18,21,23H2,1H3 796.0;348.0;348.0;696.0;696.0;796.0;796.0;348.0;696.0;896.0;896.0 2 71.0507:[C]([C])[C][C][O];71.0852:[C]([C])[C][C][C];73.0645:[C]([C])[C][C][O];89.0598:[C]([C])[C]([C][O])[O];95.0849:[C]([C])[C][C][C][C]=[C];113.1313:[C]([C])[C][C][C][C][C][C];133.0856:[C]([C])[C][C]([C]([C][O])[O])[O];149.0247:C(C#[C])#C[C]([C]([C]([C])[O])[O])[O];164.1537:[C]([C])[C][C][C][C][C][C][C]=[C][C][C];197.0793:C(C#C[C][O])#C[C]([C]([C]([C][C])[O])[O])[O];251.2367:[C]([C])[C][C][C][C][C][C]=[C][C][C][C][C][C][C][C][C][O] 420.323959888 CNP0292762 C26H44O4 71.0507:[C4H8O-H]+;71.0852:[C5H11]+;73.0645:[C4H8O]+H+;89.0598:[C4H8O2]+H+;95.0849:[C7H12-H]+;113.1313:[C8H17]+;133.0856:[C6H12O3]+H+;149.0247:[C8H7O3-2H]+;164.1537:[C12H22-2H]+;197.0793:[C10H13O4]+;251.2367:[C17H32O-H]+ UHFFFAOYSA JTSCWXAFGDUCRK 157.3693463417314 71.0507_453.4;71.0852_415.0;73.0645_322.8;89.0598_683.9;95.0849_438.0;113.1313_315.1;133.0856_376.5;149.0247_330.4;164.1537_338.1;197.0793_376.5;251.2367_376.5 11 24 1827 1827_CNP0292762 0.5588593399931987 0.2957449071859169 InChI=1S/C26H44O4/c1-23(2)19-15-12-10-8-6-4-3-5-7-9-11-13-16-20-24(28)26(30)25(29)21-17-14-18-22-27/h3-4,23-30H,5-13,15-16,19-20,22H2,1-2H3 796.0;348.0;348.0;696.0;696.0;796.0;348.0;696.0;896.0;896.0 2 71.0507:[C]([C])[C][C][O];71.0852:[C]([C])[C]([C])[C];73.0645:[C]([C])[C][C][O];89.0598:[C]([C])[C]([C][O])[O];95.0849:[C](=[C])[C][C][C][C][C];113.1313:[C]([C])[C][C][C][C]([C])[C];133.0856:[C]([C])[C][C]([C]([C][O])[O])[O];149.0247:C(C#[C])#C[C]([C]([C]([C])[O])[O])[O];164.1537:[C](=[C][C][C])[C][C][C][C][C][C][C][C];197.0793:C(C#C[C][O])#C[C]([C]([C]([C][C])[O])[O])[O] 420.323959888 CNP0194375 C26H44O4 71.0507:[C4H8O-H]+;71.0852:[C5H11]+;73.0645:[C4H8O]+H+;89.0598:[C4H8O2]+H+;95.0849:[C7H12-H]+;113.1313:[C8H17]+;133.0856:[C6H12O3]+H+;149.0247:[C8H7O3-2H]+;164.1537:[C12H22-2H]+;197.0793:[C10H13O4]+ UHFFFAOYSA XHUCVXPLRGMGKS 118.90711419601335 71.0507_453.4;71.0852_415.0;73.0645_322.8;89.0598_683.9;95.0849_438.0;113.1313_315.1;133.0856_376.5;149.0247_330.4;164.1537_338.1;197.0793_376.5 10 24 1827 1827_CNP0194375 0.5074996001947872 1.0 InChI=1S/C27H48O4/c1-17(2)6-5-7-18(3)21-8-9-22-20-14-24(30)27(31)15-19(29)10-13-26(27,16-28)23(20)11-12-25(21,22)4/h17-24,28-31H,5-16H2,1-4H3 348.0;1044.0;1392.0;348.0;1244.0;1044.0;1244.0;1044.0;1044.0;1156.0;1144.0;1492.0;1244.0;1044.0;348.0;448.0 2 57.0686:[C]([C])([C])[C];81.0696:[C]1[C][C][C]([C])[C]1;85.0631:[C]([C][C][O])[C][C];85.102:[C]([C][C])[C]([C])[C];93.0663:[C]1[C][C]C([C])([C])[C]1;95.0857:[C]1[C][C]C([C])([C])[C]1;107.0846:[C]1[C][C]([C][C])[C]([C])[C]1;109.1016:[C]1[C][C]([C][C])[C]([C])[C]1;113.0596:[C]1[C][C]([C][C]([C]1)[O])[O];127.0743:[C]1[C][C]([C][C]([C]1[C])[O])[O];209.1169:[C][C][C]1[C][C][C](C2([C][C]([C][C][C]12)[O])[O])[O];226.1139:[C]1[C][C]([C]C2([C]([C][C]([C])[C]C12[C][O])[O])[O])[O];265.1395:[C]1[C][C]2[C]([C][C](C3([C][C]([C][C]C23[C][O])[O])[O])[O])[C][C]1;265.174:[C]1[C][C]2[C]([C][C](C3([C][C]([C][C][C]23)[O])[O])[O])[C]([C])[C]1[C];405.3335:[C]([C][C][C]([C])[C]1[C][C][C]2[C]3[C][C](C4([C][C]([C][C][C]4[C]3[C][C]C12[C])[O])[O])[O])[C]([C])[C];406.337:[C]([C][C][C]([C])[C]1[C][C][C]2[C]3[C][C](C4([C][C]([C][C][C]4[C]3[C][C]C12[C])[O])[O])[O])[C]([C])[C] 436.355260016 CNP0236991 C27H48O4 57.0686:[C4H9]+;81.0696:[C6H9]+;85.0631:[C5H8O]+H+;85.102:[C6H13]+;93.0663:[C7H11-2H]+;95.0857:[C7H11]+;107.0846:[C8H13-2H]+;109.1016:[C8H13]+;113.0596:[C6H9O2]+;127.0743:[C7H9O2+H]+H+;209.1169:[C12H18O3-H]+;226.1139:[C12H19O4-H]+;265.1395:[C15H23O4-2H]+;265.174:[C16H24O3]+H+;405.3335:[C26H44O3]+H+;406.337:[C26H44O3+H]+H+ UHFFFAOYSA OGARQWOPYHKQCQ 363.6796357993381 57.0686_29.0;81.0696_22.5;85.0631_22.0;85.102_38.0;93.0663_21.0;95.0857_59.9;107.0846_20.5;109.1016_49.5;113.0596_59.9;127.0743_74.9;209.1169_20.0;226.1139_21.0;265.1395_24.0;265.174_20.0;405.3335_999.0;406.337_304.7 16 23 1840 1840_CNP0236991 1.0 0.992857155060759 InChI=1S/C27H48O4/c1-17(2)7-6-8-18(3)21-9-10-22(26(21,4)13-14-28)20-16-24(30)23-15-19(29)11-12-27(23,5)25(20)31/h17-24,28-30H,6-16H2,1-5H3 348.0;1244.0;1044.0;348.0;1056.0;1156.0;1244.0;1392.0;1044.0;1256.0;796.0;1244.0;1044.0;348.0;448.0 2 57.0686:[C]([C])([C])[C];81.0696:[C]([C])[C]([C])[C][C];85.0631:[C]([C][C]([C])[C])[O];85.102:[C]([C][C])[C]([C])[C];93.0663:[C]1[C][C][C][C][C]1[C];95.0857:[C]1[C][C][C][C][C]1[C];109.1016:[C]([C][C][C]([C])[C])[C][C];113.0596:[C]([C][C][O])[C]([C])[C]=O;127.0743:[C]1[C][C]([C][C]([C][O])[C]1)[O];150.0618:[C]1[C][C][C][C]([C][O])C1([C])[C]=O;209.1169:[C]1[C][C]([C][C]2[C]([C][C]([C])C(C12[C])=O)[O])[O];265.1395:[C]1[C][C]([C][C]2[C]([C][C]([C][C][C][C][O])C(C12[C])=O)[O])[O];265.174:[C]1[C][C]([C][C]2[C]([C][C]([C]([C])[C]([C])[C])C(C12[C])=O)[O])[O];405.3335:[C]([C][C][C]([C])[C]1[C][C][C]([C]2[C][C]([C]3[C][C]([C][C]C3([C])C2=O)[O])[O])C1([C])[C])[C]([C])[C];406.337:[C]([C][C][C]([C])[C]1[C][C][C]([C]2[C][C]([C]3[C][C]([C][C]C3([C])C2=O)[O])[O])C1([C])[C])[C]([C])[C] 436.35526001599993 CNP0433237 C27H48O4 57.0686:[C4H9]+;81.0696:[C6H11-2H]+;85.0631:[C5H9O]+;85.102:[C6H13]+;93.0663:[C7H9]+;95.0857:[C7H9+H]+H+;109.1016:[C8H15-2H]+;113.0596:[C6H9O2]+;127.0743:[C7H11O2]+;150.0618:[C9H12O2-2H]+;209.1169:[C12H18O3-H]+;265.1395:[C15H23O4-2H]+;265.174:[C16H24O3]+H+;405.3335:[C26H44O3]+H+;406.337:[C26H44O3+H]+H+ UHFFFAOYSA QOHHZMJDNREPNL 361.0819285532638 57.0686_29.0;81.0696_22.5;85.0631_22.0;85.102_38.0;93.0663_21.0;95.0857_59.9;109.1016_49.5;113.0596_59.9;127.0743_74.9;150.0618_21.5;209.1169_20.0;265.1395_24.0;265.174_20.0;405.3335_999.0;406.337_304.7 15 23 1840 1840_CNP0433237 0.9665282737095418 0.974052795878848 InChI=1S/C27H48O4/c1-17(16-28)6-5-7-18(2)21-8-9-22-20-14-24(30)27(31)15-19(29)10-13-26(27,4)23(20)11-12-25(21,22)3/h17-24,28-31H,5-16H2,1-4H3 696.0;908.0;796.0;808.0;1244.0;1044.0;1244.0;908.0;1044.0;796.0;1244.0;796.0;348.0;448.0 2 57.0686:[C]([C])[C][C];81.0696:[C]([C][C])[C]([C])[C];85.0631:[C]([C][C])[C][C][O];85.102:[C]([C][C])[C]([C])[C];93.0663:[C]1[C][C]C([C])([C])[C]1;95.0857:[C]1[C][C]C([C])([C])[C]1;107.0846:[C]1[C][C]([C][C])[C]([C])[C]1;109.1016:[C]([C][C][C][C])[C]([C])[C];113.0596:[C]1[C][C]([C][C]([C]1)[O])[O];127.0743:[C]1[C][C]([C][C]([C]1[C])[O])[O];209.1169:[C][C][C]1[C][C][C](C2([C][C]([C][C][C]12)[O])[O])[O];265.174:[C]1[C][C]2[C]([C][C](C3([C][C]([C][C]C23[C])[O])[O])[O])[C][C]1[C];405.3335:[C]([C][C][C]([C])[C]1[C][C][C]2[C]3[C][C](C4([C][C]([C][C]C4([C])[C]3[C][C]C12[C])[O])[O])[O])[C][C];406.337:[C]([C][C][C]([C])[C]1[C][C][C]2[C]3[C][C](C4([C][C]([C][C]C4([C])[C]3[C][C]C12[C])[O])[O])[O])[C][C] 436.35526001599993 CNP0157904 C27H48O4 57.0686:[C4H8]+H+;81.0696:[C6H11-2H]+;85.0631:[C5H10O-H]+;85.102:[C6H11+H]+H+;93.0663:[C7H11-2H]+;95.0857:[C7H11]+;107.0846:[C8H13-2H]+;109.1016:[C8H15-2H]+;113.0596:[C6H9O2]+;127.0743:[C7H12O2-H]+;209.1169:[C12H19O3-2H]+;265.174:[C16H26O3-H]+;405.3335:[C26H44O3]+H+;406.337:[C26H44O3+H]+H+ UHFFFAOYSA PFYSRSDOSXYIFG 354.2431660545465 57.0686_29.0;81.0696_22.5;85.0631_22.0;85.102_38.0;93.0663_21.0;95.0857_59.9;107.0846_20.5;109.1016_49.5;113.0596_59.9;127.0743_74.9;209.1169_20.0;265.174_20.0;405.3335_999.0;406.337_304.7 14 23 1840 1840_CNP0157904 0.9904262345774814 0.9731833700389272 InChI=1S/C27H48O4/c1-16(2)6-5-7-17(15-28)19-10-11-20-18-8-9-21-25(31)22(29)12-13-26(21,3)24(18)23(30)14-27(19,20)4/h16-25,28-31H,5-15H2,1-4H3 348.0;1044.0;796.0;348.0;1244.0;1044.0;908.0;1044.0;796.0;1244.0;796.0;348.0;448.0 2 57.0686:[C]([C])([C])[C];81.0696:[C]1[C][C][C]([C])[C]1;85.0631:[C][C][C][C][C][O];85.102:[C]([C][C])[C]([C])[C];93.0663:[C]1[C][C]C([C])([C])[C]1;95.0857:[C]1[C][C]C([C])([C])[C]1;109.1016:[C]([C][C][C][C])[C]([C])[C];113.0596:[C]1[C][C]([C]([C][C]1)[O])[O];127.0743:[C]1[C][C]([C]([C][C]1[C])[O])[O];209.1169:[C]1[C][C][C]([C]([C])[O])[C]2[C][C][C]([C]([C]12)[O])[O];265.174:[C]1[C][C]2[C][C]([C])[C][C]([C]2C3([C])[C][C][C]([C]([C]13)[O])[O])[O];405.3335:[C]([C][C][C][C]1[C][C][C]2[C]3[C][C][C]4[C]([C]([C][C]C4([C])[C]3[C]([C]C12[C])[O])[O])[O])[C]([C])[C];406.337:[C]([C][C][C][C]1[C][C][C]2[C]3[C][C][C]4[C]([C]([C][C]C4([C])[C]3[C]([C]C12[C])[O])[O])[O])[C]([C])[C] 436.35526001599993 CNP0018700 C27H48O4 57.0686:[C4H9]+;81.0696:[C6H9]+;85.0631:[C5H10O-H]+;85.102:[C6H13]+;93.0663:[C7H11-2H]+;95.0857:[C7H11]+;109.1016:[C8H15-2H]+;113.0596:[C6H9O2]+;127.0743:[C7H12O2-H]+;209.1169:[C12H19O3-2H]+;265.174:[C16H26O3-H]+;405.3335:[C26H44O3]+H+;406.337:[C26H44O3+H]+H+ UHFFFAOYSA ZLSJZDZXEWFTJS 353.9269735817296 57.0686_29.0;81.0696_22.5;85.0631_22.0;85.102_38.0;93.0663_21.0;95.0857_59.9;109.1016_49.5;113.0596_59.9;127.0743_74.9;209.1169_20.0;265.174_20.0;405.3335_999.0;406.337_304.7 13 23 1840 1840_CNP0018700 0.9559180128404672 0.9703917646836068 InChI=1S/C27H48O4/c1-16(15-28)6-5-7-17(2)20-8-9-21-25-22(14-24(31)27(20,21)4)26(3)11-10-19(29)12-18(26)13-23(25)30/h16-25,28-31H,5-15H2,1-4H3 696.0;908.0;796.0;808.0;1156.0;1056.0;1156.0;908.0;1492.0;1492.0;1244.0;796.0;348.0;448.0 2 57.0686:[C]([C])[C][C];81.0696:[C]([C][C])[C]([C])[C];85.0631:[C]([C][C])[C][C][O];85.102:[C]([C][C])[C]([C])[C];93.0663:[C]1[C][C][C][C][C]1[C];95.0857:[C]1[C][C][C][C][C]1[C];107.0846:[C]1[C][C][C][C]([C])[C]1[C];109.1016:[C]([C][C][C][C])[C]([C])[C];113.0596:[C]([C][C][O])[C][C]([C])[O];127.0743:[C]([C][C]([C])[O])[C][C]([C])[O];209.1169:[C]1[C][C]([C][C]2[C][C]([C][C]([C][C][O])[C]12)[O])[O];265.174:[C]1[C][C]([C][C]2[C][C]([C]3[C][C]([C])[C]([C][C]3C12[C])[O])[O])[O];405.3335:[C]([C][C][C]([C])[C]1[C][C][C]2[C]3[C]([C][C](C12[C])[O])C4([C])[C][C][C]([C][C]4[C][C]3[O])[O])[C][C];406.337:[C]([C][C][C]([C])[C]1[C][C][C]2[C]3[C]([C][C](C12[C])[O])C4([C])[C][C][C]([C][C]4[C][C]3[O])[O])[C][C] 436.35526001599993 CNP0274610 C27H48O4 57.0686:[C4H8]+H+;81.0696:[C6H11-2H]+;85.0631:[C5H10O-H]+;85.102:[C6H11+H]+H+;93.0663:[C7H10-H]+;95.0857:[C7H10]+H+;107.0846:[C8H12-H]+;109.1016:[C8H15-2H]+;113.0596:[C6H10O2-H]+;127.0743:[C7H12O2-H]+;209.1169:[C12H19O3-2H]+;265.174:[C16H26O3-H]+;405.3335:[C26H44O3]+H+;406.337:[C26H44O3+H]+H+ UHFFFAOYSA XJZGNVBLVFOSKJ 352.9117235628112 57.0686_29.0;81.0696_22.5;85.0631_22.0;85.102_38.0;93.0663_21.0;95.0857_59.9;107.0846_20.5;109.1016_49.5;113.0596_59.9;127.0743_74.9;209.1169_20.0;265.174_20.0;405.3335_999.0;406.337_304.7 14 23 1840 1840_CNP0274610 0.9237773100559097 0.9409912699652953 InChI=1S/C27H48O4/c1-16(15-28)6-5-7-17(2)25-23(31)14-21-24-20(9-11-27(21,25)4)26(3)10-8-19(29)12-18(26)13-22(24)30/h16-25,28-31H,5-15H2,1-4H3 696.0;908.0;796.0;808.0;348.0;1156.0;448.0;1056.0;1156.0;908.0;1492.0;1492.0 2 57.0686:[C]([C])[C][C];81.0696:[C]([C][C])[C]([C])[C];85.0631:[C]([C][C])[C][C][O];85.102:[C]([C][C])[C]([C])[C];93.0663:[C]1[C][C][C][C][C]1[C];95.0857:[C]1[C][C][C][C][C]1[C];107.0846:[C]1[C][C][C][C]([C])[C]1[C];109.1016:[C]([C][C][C][C])[C]([C])[C];113.0596:[C]([C][C][O])[C][C]([C])[O];127.0743:[C]([C][C]([C])[O])[C][C]([C])[O];405.3335:[C]([C][C][C]([C])[C]1[C]([C][C]2[C]3[C]([C][C]C21[C])C4([C])[C][C][C]([C][C]4[C][C]3[O])[O])[O])[C][C];406.337:[C]([C][C][C]([C])[C]1[C]([C][C]2[C]3[C]([C][C]C21[C])C4([C])[C][C][C]([C][C]4[C][C]3[O])[O])[O])[C][C] 436.35526001599993 CNP0148010 C27H48O4 57.0686:[C4H8]+H+;81.0696:[C6H11-2H]+;85.0631:[C5H10O-H]+;85.102:[C6H11+H]+H+;93.0663:[C7H10-H]+;95.0857:[C7H10]+H+;107.0846:[C8H12-H]+;109.1016:[C8H15-2H]+;113.0596:[C6H10O2-H]+;127.0743:[C7H12O2-H]+;405.3335:[C26H44O3]+H+;406.337:[C26H44O3+H]+H+ UHFFFAOYSA NHNHDZACHWAKJW 342.21936235133523 57.0686_29.0;81.0696_22.5;85.0631_22.0;85.102_38.0;93.0663_21.0;95.0857_59.9;107.0846_20.5;109.1016_49.5;113.0596_59.9;127.0743_74.9;405.3335_999.0;406.337_304.7 12 23 1840 1840_CNP0148010 0.9409783059213696 0.9404076775774238 InChI=1S/C27H48O4/c1-16(15-28)5-8-23(30)17(2)25-24(31)14-22-20-7-6-18-13-19(29)9-11-26(18,3)21(20)10-12-27(22,25)4/h16-25,28-31H,5-15H2,1-4H3 696.0;1492.0;796.0;1592.0;348.0;1156.0;448.0;1056.0;1156.0;1056.0;1244.0;1244.0 2 57.0686:[C][C][C][C];81.0696:[C][C][C][C]([C])[C];85.0631:[C]([C])[C]([C][C])[O];85.102:[C][C][C][C]([C])[C];93.0663:[C]1[C][C][C][C][C]1[C];95.0857:[C]1[C][C][C][C][C]1[C];107.0846:[C]1[C][C][C][C]([C])[C]1[C];109.1016:[C]1[C][C][C][C]([C])[C]1[C];113.0596:[C]([C])([C]([C])[O])[C][C][O];127.0743:[C]([C])([C]([C])[O])[C][C]([C])[O];405.3335:[C]1[C][C]2[C][C]([C][C]C2([C])[C]3[C][C]C4([C])[C]([C][C]([C]4[C]([C])[C]([C][C][C][C])[O])[O])[C]13)[O];406.337:[C]1[C][C]2[C][C]([C][C]C2([C])[C]3[C][C]C4([C])[C]([C][C]([C]4[C]([C])[C]([C][C][C][C])[O])[O])[C]13)[O] 436.35526001599993 CNP0258267 C27H48O4 57.0686:[C4H8]+H+;81.0696:[C6H10-H]+;85.0631:[C5H10O-H]+;85.102:[C6H10+2H]+H+;93.0663:[C7H10-H]+;95.0857:[C7H10]+H+;107.0846:[C8H12-H]+;109.1016:[C8H12]+H+;113.0596:[C6H11O2-2H]+;127.0743:[C7H13O2-2H]+;405.3335:[C26H44O3]+H+;406.337:[C26H44O3+H]+H+ UHFFFAOYSA CKPNTBXMSQRBPI 342.0071216842589 57.0686_29.0;81.0696_22.5;85.0631_22.0;85.102_38.0;93.0663_21.0;95.0857_59.9;107.0846_20.5;109.1016_49.5;113.0596_59.9;127.0743_74.9;405.3335_999.0;406.337_304.7 12 23 1840 1840_CNP0258267 0.9345134364353148 0.94013748973264 InChI=1S/C27H48O4/c1-16(5-8-23(30)17(2)15-28)20-6-7-21-25-22(10-12-27(20,21)4)26(3)11-9-19(29)13-18(26)14-24(25)31/h16-25,28-31H,5-15H2,1-4H3 696.0;1044.0;696.0;1144.0;348.0;1156.0;448.0;1044.0;1156.0;1044.0;1492.0;1492.0 2 57.0686:[C][C][C][C];81.0696:[C]1[C][C][C]([C])[C]1;85.0631:[C]([C])[C]([C][C])[O];85.102:[C][C][C][C]([C])[C];93.0663:[C]1[C][C][C][C][C]1[C];95.0857:[C]1[C][C]C([C])([C])[C]1;107.0846:[C]1[C][C][C][C]([C])[C]1[C];109.1016:[C]1[C][C]([C][C])[C]([C])[C]1;113.0596:[C]([C][C][O])[C][C]([C])[O];127.0743:[C]([C][C]([C])[O])[C][C]([C])[O];405.3335:[C]1[C][C]([C]([C])[C][C][C]([C][C])[O])C2([C])[C][C][C]3[C]([C]12)[C]([C][C]4[C][C]([C][C]C43[C])[O])[O];406.337:[C]1[C][C]([C]([C])[C][C][C]([C][C])[O])C2([C])[C][C][C]3[C]([C]12)[C]([C][C]4[C][C]([C][C]C43[C])[O])[O] 436.35526001599993 CNP0233040 C27H48O4 57.0686:[C4H8]+H+;81.0696:[C6H9]+;85.0631:[C5H9O]+;85.102:[C6H11+H]+H+;93.0663:[C7H10-H]+;95.0857:[C7H11]+;107.0846:[C8H12-H]+;109.1016:[C8H13]+;113.0596:[C6H10O2-H]+;127.0743:[C7H12O2-H]+;405.3335:[C26H44O3]+H+;406.337:[C26H44O3+H]+H+ UHFFFAOYSA KOHAQNVGTABZFS 341.90885986727056 57.0686_29.0;81.0696_22.5;85.0631_22.0;85.102_38.0;93.0663_21.0;95.0857_59.9;107.0846_20.5;109.1016_49.5;113.0596_59.9;127.0743_74.9;405.3335_999.0;406.337_304.7 12 23 1840 1840_CNP0233040 0.9410762224616993 0.94013748973264 InChI=1S/C27H48O4/c1-17(6-5-11-25(2,31)16-28)20-7-8-21-24-22(10-13-27(20,21)4)26(3)12-9-19(29)14-18(26)15-23(24)30/h17-24,28-31H,5-16H2,1-4H3 696.0;1044.0;696.0;1144.0;348.0;1156.0;448.0;1044.0;1156.0;1044.0;1492.0;1492.0 2 57.0686:[C]([C])[C][C];81.0696:[C]1[C][C][C]([C])[C]1;85.0631:[C][C][C][C]([C])[O];85.102:[C][C][C][C]([C])[C];93.0663:[C]1[C][C][C][C][C]1[C];95.0857:[C]1[C][C]C([C])([C])[C]1;107.0846:[C]1[C][C][C][C]([C])[C]1[C];109.1016:[C]1[C][C]([C][C])[C]([C])[C]1;113.0596:[C]([C][C][O])[C][C]([C])[O];127.0743:[C]([C][C]([C])[O])[C][C]([C])[O];405.3335:[C]([C][C][C]([C])[O])[C]([C])[C]1[C][C][C]2[C]3[C]([C][C]C12[C])C4([C])[C][C][C]([C][C]4[C][C]3[O])[O];406.337:[C]([C][C][C]([C])[O])[C]([C])[C]1[C][C][C]2[C]3[C]([C][C]C12[C])C4([C])[C][C][C]([C][C]4[C][C]3[O])[O] 436.35526001599993 CNP0290900 C27H48O4 57.0686:[C4H8]+H+;81.0696:[C6H9]+;85.0631:[C5H9O]+;85.102:[C6H11+H]+H+;93.0663:[C7H10-H]+;95.0857:[C7H11]+;107.0846:[C8H12-H]+;109.1016:[C8H13]+;113.0596:[C6H10O2-H]+;127.0743:[C7H12O2-H]+;405.3335:[C26H44O3]+H+;406.337:[C26H44O3+H]+H+ UHFFFAOYSA QGFLDSRGMOKMKF 341.90885986727056 57.0686_29.0;81.0696_22.5;85.0631_22.0;85.102_38.0;93.0663_21.0;95.0857_59.9;107.0846_20.5;109.1016_49.5;113.0596_59.9;127.0743_74.9;405.3335_999.0;406.337_304.7 12 23 1840 1840_CNP0290900 0.9257557758746213 0.7633695805561438 InChI=1S/C27H48O4/c1-16(2)7-6-8-17(3)20-9-10-21-19-13-23(30)27(31)14-18(28)11-12-26(27,5)24(19)22(29)15-25(20,21)4/h16-24,28-31H,6-15H2,1-5H3 348.0;1044.0;1392.0;348.0;1244.0;1044.0;1244.0;1044.0;1044.0;796.0;1156.0;1144.0;1592.0;1244.0;1044.0;796.0;696.0 2 57.0686:[C]([C])([C])[C];81.0696:[C]1[C][C][C]([C])[C]1;85.0631:[C]([C][C][O])[C][C];85.102:[C]([C][C])[C]([C])[C];93.0663:[C]1[C][C]C([C])([C])[C]1;95.0857:[C]1[C][C]C([C])([C])[C]1;107.0846:[C]1[C][C]([C][C])[C]([C])[C]1;109.1016:[C]1[C][C]([C][C])[C]([C])[C]1;113.0596:[C]1[C][C]([C][C]([C]1)[O])[O];127.0743:[C]1[C][C]([C][C]([C]1[C])[O])[O];209.1169:[C]1[C][C][C]C2([C]([C][C][C]([C][O])C12[C])[O])[O];226.1139:[C]1[C][C]([C]C2([C]([C][C][C]([C]([C])[O])[C]12)[O])[O])[O];239.1241:[C]1[C][C]([C]C2([C]([C][C]([C])[C]([C][O])C12[C])[O])[O])[O];265.1395:[C]1[C][C]([C]C2([C]([C][C]3[C][C][C][C]([C]3C12[C])[O])[O])[O])[O];265.174:[C]1[C][C]C2([C])[C][C]([C]3[C]([C][C]([C](C3([C])[C])[O])[O])[C]12)[O];405.3335:[C]([C][C][C]([C])[C]1[C][C][C]2[C]3[C][C](C([C])(C([C])([C][C])[C]3[C]([C]C12[C])[O])[O])[O])[C]([C])[C];406.337:[C]([C][C][C]([C])[C]1[C][C][C]2[C]3[C][C](C([C])(C([C])([C][C])[C]3[C]([C]C12[C])[O])[O])[O])[C]([C])[C] 436.35526001599993 CNP0218132 C27H48O4 57.0686:[C4H9]+;81.0696:[C6H9]+;85.0631:[C5H9O]+;85.102:[C6H13]+;93.0663:[C7H11-2H]+;95.0857:[C7H11]+;107.0846:[C8H13-2H]+;109.1016:[C8H13]+;113.0596:[C6H9O2]+;127.0743:[C7H12O2-H]+;209.1169:[C12H18O3-H]+;226.1139:[C12H19O4-H]+;239.1241:[C13H21O4-2H]+;265.1395:[C15H23O4-2H]+;265.174:[C16H25O3]+;405.3335:[C26H46O3-H]+;406.337:[C26H46O3]+ UHFFFAOYSA SGIUWJFIDDJBAS 277.6219710369519 57.0686_29.0;81.0696_22.5;85.0631_22.0;85.102_38.0;93.0663_21.0;95.0857_59.9;107.0846_20.5;109.1016_49.5;113.0596_59.9;127.0743_74.9;209.1169_20.0;226.1139_21.0;239.1241_25.0;265.1395_24.0;265.174_20.0;405.3335_999.0;406.337_304.7 17 23 1840 1840_CNP0218132 0.9126902414221635 0.7559661660038595 InChI=1S/C27H48O4/c1-16(2)7-6-8-17(3)19-9-10-20-22-21(12-13-25(19,20)4)26(5)14-11-18(28)15-27(26,31)24(30)23(22)29/h16-24,28-31H,6-15H2,1-5H3 348.0;1044.0;1392.0;348.0;1244.0;1044.0;1244.0;1044.0;1044.0;796.0;1392.0;1156.0;1144.0;1244.0;1044.0;796.0;696.0 2 57.0686:[C]([C])([C])[C];81.0696:[C]1[C][C][C]([C])[C]1;85.0631:[C]([C][C][O])[C][C];85.102:[C]([C][C])[C]([C])[C];93.0663:[C]1[C][C]C([C])([C])[C]1;95.0857:[C]1[C][C]C([C])([C])[C]1;107.0846:[C]1[C][C]([C][C])[C]([C])[C]1;109.1016:[C]1[C][C]([C][C])[C]([C])[C]1;113.0596:[C]1[C][C]([C][C]([C]1)[O])[O];127.0743:[C]1[C][C]([C][C]([C]1[C])[O])[O];134.06:[C]([C][C]([C]([C][O])[O])[O])[O];209.1169:[C]1[C][C][C]C2([C]([C]([C][C]([C])C12[C])[O])[O])[O];226.1139:[C][C][C]1[C][C]([C](C2([C][C]([C][C][C]12)[O])[O])[O])[O];265.1395:[C]1[C][C]2[C]([C][C]1)[C]([C](C3([C][C]([C][C]C23[C])[O])[O])[O])[O];265.174:[C]1[C][C]C2([C])[C][C][C]3[C]([C]12)[C]([C]([C](C3([C])[C])[O])[O])[O];405.3335:[C]([C][C][C]([C])[C]1[C][C][C]2[C]3[C]([C][C]C12[C])C([C])([C][C])C([C])([C]([C]3[O])[O])[O])[C]([C])[C];406.337:[C]([C][C][C]([C])[C]1[C][C][C]2[C]3[C]([C][C]C12[C])C([C])([C][C])C([C])([C]([C]3[O])[O])[O])[C]([C])[C] 436.35526001599993 CNP0368310 C27H48O4 57.0686:[C4H9]+;81.0696:[C6H9]+;85.0631:[C5H9O]+;85.102:[C6H13]+;93.0663:[C7H11-2H]+;95.0857:[C7H11]+;107.0846:[C8H13-2H]+;109.1016:[C8H13]+;113.0596:[C6H9O2]+;127.0743:[C7H12O2-H]+;134.06:[C5H9O4]+H+;209.1169:[C12H18O3-H]+;226.1139:[C12H19O4-H]+;265.1395:[C15H23O4-2H]+;265.174:[C16H25O3]+;405.3335:[C26H46O3-H]+;406.337:[C26H46O3]+ UHFFFAOYSA XOUZTYUNBKJPDT 274.9294999289056 57.0686_29.0;81.0696_22.5;85.0631_22.0;85.102_38.0;93.0663_21.0;95.0857_59.9;107.0846_20.5;109.1016_49.5;113.0596_59.9;127.0743_74.9;134.06_33.5;209.1169_20.0;226.1139_21.0;265.1395_24.0;265.174_20.0;405.3335_999.0;406.337_304.7 17 23 1840 1840_CNP0368310 0.9099585962738732 0.7502319213873804 InChI=1S/C27H48O4/c1-17(2)7-6-8-18(3)20-9-10-21-22-15-23(29)27(31)16-19(28)11-12-25(27,5)26(22,30)14-13-24(20,21)4/h17-23,28-31H,6-16H2,1-5H3 348.0;1044.0;1392.0;348.0;1244.0;1044.0;1244.0;1044.0;1044.0;796.0;1156.0;1144.0;1244.0;1044.0;796.0;696.0 2 57.0686:[C]([C])([C])[C];81.0696:[C]1[C][C][C]([C])[C]1;85.0631:[C]([C][C][O])[C][C];85.102:[C]([C][C])[C]([C])[C];93.0663:[C]1[C][C]C([C])([C])[C]1;95.0857:[C]1[C][C]C([C])([C])[C]1;107.0846:[C]1[C][C]([C][C])[C]([C])[C]1;109.1016:[C]1[C][C]([C][C])[C]([C])[C]1;113.0596:[C]1[C][C]([C][C]([C]1)[O])[O];127.0743:[C]1[C][C]([C][C]([C]1[C])[O])[O];209.1169:[C]1[C][C][C]C2([C]([C][C]C([C])(C12[C])[O])[O])[O];226.1139:[C]1[C][C]([C]C2([C]([C][C]C([C][C])([C]12)[O])[O])[O])[O];265.1395:[C]1[C][C]([C]C2([C]([C][C]3[C][C][C][C]C3(C12[C])[O])[O])[O])[O];265.174:[C]1[C][C]C2([C])[C][C]C3([C]([C][C]([C](C3([C])[C])[O])[O])[C]12)[O];405.3335:[C]([C][C][C]([C])[C]1[C][C][C]2[C]3[C][C](C([C])(C([C])([C][C])C3([C][C]C12[C])[O])[O])[O])[C]([C])[C];406.337:[C]([C][C][C]([C])[C]1[C][C][C]2[C]3[C][C](C([C])(C([C])([C][C])C3([C][C]C12[C])[O])[O])[O])[C]([C])[C] 436.35526001599993 CNP0227199 C27H48O4 57.0686:[C4H9]+;81.0696:[C6H9]+;85.0631:[C5H9O]+;85.102:[C6H13]+;93.0663:[C7H11-2H]+;95.0857:[C7H11]+;107.0846:[C8H13-2H]+;109.1016:[C8H13]+;113.0596:[C6H9O2]+;127.0743:[C7H12O2-H]+;209.1169:[C12H18O3-H]+;226.1139:[C12H19O4-H]+;265.1395:[C15H23O4-2H]+;265.174:[C16H25O3]+;405.3335:[C26H46O3-H]+;406.337:[C26H46O3]+ UHFFFAOYSA UTDFXFIVTXMDIP 272.8440719352002 57.0686_29.0;81.0696_22.5;85.0631_22.0;85.102_38.0;93.0663_21.0;95.0857_59.9;107.0846_20.5;109.1016_49.5;113.0596_59.9;127.0743_74.9;209.1169_20.0;226.1139_21.0;265.1395_24.0;265.174_20.0;405.3335_999.0;406.337_304.7 16 23 1840 1840_CNP0227199 0.9078428263983535 0.7474401584334825 InChI=1S/C27H48O4/c1-16(2)7-6-8-17(3)20-9-10-21-19-14-24(30)27(31)15-18(28)13-23(29)26(27,5)22(19)11-12-25(20,21)4/h16-24,28-31H,6-15H2,1-5H3 348.0;1044.0;1392.0;348.0;1244.0;1044.0;1244.0;1044.0;1492.0;1156.0;1156.0;1144.0;1244.0;1044.0;796.0;696.0 2 57.0686:[C]([C])([C])[C];81.0696:[C]1[C][C][C]([C])[C]1;85.0631:[C]([C][C][O])[C][C];85.102:[C]([C][C])[C]([C])[C];93.0663:[C]1[C][C]C([C])([C])[C]1;95.0857:[C]1[C][C]C([C])([C])[C]1;107.0846:[C]1[C][C]([C][C])[C]([C])[C]1;109.1016:[C]1[C][C]([C][C])[C]([C])[C]1;113.0596:[C]([C])([C]([C])[C]([C])[O])[O];127.0743:[C]1[C][C]([C]([C])[C]([C]1)[O])[O];209.1169:[C]1[C][C](C2([C])[C]([C])[C][C][C](C2([C]1)[O])[O])[O];226.1139:[C][C][C]1[C][C][C](C2([C][C]([C][C]([C]12)[O])[O])[O])[O];265.1395:[C]1[C][C]2[C]([C][C](C3([C][C]([C][C](C23[C])[O])[O])[O])[O])[C][C]1;265.174:[C]1[C][C]C2([C])[C][C][C]3[C]([C][C]([C](C3([C])[C][O])[O])[O])[C]12;405.3335:[C]([C][C][C]([C])[C]1[C][C][C]2[C]3[C][C](C([C])(C([C])([C]3[C][C]C12[C])[C]([C])[O])[O])[O])[C]([C])[C];406.337:[C]([C][C][C]([C])[C]1[C][C][C]2[C]3[C][C](C([C])(C([C])([C]3[C][C]C12[C])[C]([C])[O])[O])[O])[C]([C])[C] 436.35526001599993 CNP0275692 C27H48O4 57.0686:[C4H9]+;81.0696:[C6H9]+;85.0631:[C5H8O]+H+;85.102:[C6H13]+;93.0663:[C7H11-2H]+;95.0857:[C7H11]+;107.0846:[C8H13-2H]+;109.1016:[C8H13]+;113.0596:[C6H10O2-H]+;127.0743:[C7H9O2+H]+H+;209.1169:[C12H18O3-H]+;226.1139:[C12H19O4-H]+;265.1395:[C15H23O4-2H]+;265.174:[C16H25O3]+;405.3335:[C26H46O3-H]+;406.337:[C26H46O3]+ UHFFFAOYSA XPENJPIHMUNSFA 271.8287646008885 57.0686_29.0;81.0696_22.5;85.0631_22.0;85.102_38.0;93.0663_21.0;95.0857_59.9;107.0846_20.5;109.1016_49.5;113.0596_59.9;127.0743_74.9;209.1169_20.0;226.1139_21.0;265.1395_24.0;265.174_20.0;405.3335_999.0;406.337_304.7 16 23 1840 1840_CNP0275692 0.9068127468756769 0.7472499834638896 InChI=1S/C27H48O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-27(31)25(29)22-21-24(28)26(27)30/h9-10,21-22,24,26,28,30-31H,2-8,11-20,23H2,1H3 348.0;796.0;1044.0;348.0;796.0;796.0;1044.0;1044.0;1244.0;708.0;448.0;708.0;796.0;696.0 2 57.0686:[C]([C])[C][C];81.0696:[C]([C])[C][C][C]=[C];85.0631:[C]([C])[C][C][C][O];85.102:[C]([C])[C][C][C][C];95.0857:[C]([C])[C][C][C][C]=[C];109.1016:[C]([C])[C][C][C][C][C]=[C];113.0596:[C]([C])[C][C][C]([C]=O)[O];127.0743:[C]([C])[C][C][C][C]([C]=O)[O];134.06:[C]([C][O])(C([C])([C]=O)[O])[O];209.1169:[C]([C])[C][C][C][C]C1(C([C]=[C][C][C]1[O])=O)[O];226.1139:[C]([C])[C][C][C][C]C1(C([C]=[C][C]([C]1[O])[O])=O)[O];265.174:[C]([C])[C][C][C][C][C][C][C][C]C1(C([C]=[C][C][C]1[O])=O)[O];405.3335:[C]([C])[C][C][C][C][C][C][C]=[C][C][C][C][C][C][C][C][C][C][C][C]C(C([C]=[C])=O)([C][O])[O];406.337:[C]([C])[C][C][C][C][C][C][C]=[C][C][C][C][C][C][C][C][C][C][C][C]C(C([C]=[C])=O)([C][O])[O] 436.355260016 CNP0376716 C27H48O4 57.0686:[C4H9]+;81.0696:[C6H10-H]+;85.0631:[C5H9O]+;85.102:[C6H13]+;95.0857:[C7H12-H]+;109.1016:[C8H14-H]+;113.0596:[C6H9O2]+;127.0743:[C7H11O2]+;134.06:[C5H7O4+2H]+H+;209.1169:[C12H17O3]+;226.1139:[C12H19O4-H]+;265.174:[C16H25O3]+;405.3335:[C26H46O3-H]+;406.337:[C26H46O3]+ UHFFFAOYSA IPUMBTXUZKFJIY 271.75960183720883 57.0686_29.0;81.0696_22.5;85.0631_22.0;85.102_38.0;95.0857_59.9;109.1016_49.5;113.0596_59.9;127.0743_74.9;134.06_33.5;209.1169_20.0;226.1139_21.0;265.174_20.0;405.3335_999.0;406.337_304.7 14 23 1840 1840_CNP0376716 0.7621400244500384 0.7471382091025718 InChI=1S/C27H48O4/c1-17(2)7-6-8-18(3)20-9-10-21-24(20,4)13-12-22-25(21,5)16-23(29)27(31)15-19(28)11-14-26(22,27)30/h17-23,28-31H,6-16H2,1-5H3 348.0;1044.0;1392.0;348.0;1244.0;1044.0;1244.0;1044.0;1156.0;1492.0;1156.0;1144.0;1244.0;1044.0;796.0;696.0 2 57.0686:[C]([C])([C])[C];81.0696:[C]1[C][C][C]([C])[C]1;85.0631:[C]([C])[C]([C][C])[O];85.102:[C]([C][C])[C]([C])[C];93.0663:[C]1[C][C]C([C])([C])[C]1;95.0857:[C]1[C][C]C([C])([C])[C]1;107.0846:[C]1[C][C]([C][C])[C]([C])[C]1;109.1016:[C]1[C][C]([C][C])[C]([C])[C]1;113.0596:[C]1[C][C][C][C]([C]1[O])[O];127.0743:[C]([C][C]([C])[O])[C]([C][C])[O];209.1169:[C]1[C][C][C]C2([C]([C][C]([C])[C]([C])C12[O])[O])[O];226.1139:[C][C][C]1[C][C][C](C2([C][C]([C][C]C12[O])[O])[O])[O];265.1395:[C]1[C][C]2C([C])([C][C](C3([C][C]([C][C]C23[O])[O])[O])[O])[C][C]1;265.174:[C]1[C][C]C2([C])[C][C][C]3C([C])([C][C]([C](C3([C])[O])[O])[O])[C]12;405.3335:[C]([C][C][C]([C])[C]1[C][C][C]2C1([C])[C][C][C]3C2([C])[C][C](C([C])(C3([C][C])[O])[O])[O])[C]([C])[C];406.337:[C]([C][C][C]([C])[C]1[C][C][C]2C1([C])[C][C][C]3C2([C])[C][C](C([C])(C3([C][C])[O])[O])[O])[C]([C])[C] 436.35526001599993 CNP0211967 C27H48O4 57.0686:[C4H9]+;81.0696:[C6H9]+;85.0631:[C5H8O]+H+;85.102:[C6H13]+;93.0663:[C7H11-2H]+;95.0857:[C7H11]+;107.0846:[C8H13-2H]+;109.1016:[C8H13]+;113.0596:[C6H7O2+H]+H+;127.0743:[C7H12O2-H]+;209.1169:[C12H18O3-H]+;226.1139:[C12H19O4-H]+;265.1395:[C15H23O4-2H]+;265.174:[C16H25O3]+;405.3335:[C26H46O3-H]+;406.337:[C26H46O3]+ UHFFFAOYSA GICGORUSJDCUAC 271.71895177819306 57.0686_29.0;81.0696_22.5;85.0631_22.0;85.102_38.0;93.0663_21.0;95.0857_59.9;107.0846_20.5;109.1016_49.5;113.0596_59.9;127.0743_74.9;209.1169_20.0;226.1139_21.0;265.1395_24.0;265.174_20.0;405.3335_999.0;406.337_304.7 16 23 1840 1840_CNP0211967 0.906701336334097 0.7211042417865148 InChI=1S/C27H48O4/c1-2-3-6-11-22-14-16-23(17-15-22)12-7-4-8-13-24(26(29)30)25(28)18-21-27(31)19-9-5-10-20-27/h14,16,22-25,28,31H,2-13,15,17-21H2,1H3,(H,29,30) 348.0;696.0;1044.0;696.0;796.0;696.0;796.0;696.0;796.0;796.0;908.0;1592.0;1856.0;796.0;808.0;908.0 2 57.0686:[C]([C])[C][C];81.0696:[C]1=[C][C][C][C][C]1;85.0631:[C]([C])[C]([C][C])[O];85.102:[C]([C])[C][C][C][C];93.0663:[C]1=[C][C]([C])[C][C][C]1;95.0857:[C]1=[C][C]([C])[C][C][C]1;107.0846:[C]([C])[C]1[C]=[C][C][C][C]1;109.1016:[C]([C])[C]1[C]=[C][C][C][C]1;113.0596:[C][C][C][C][C]C(=O)[O];127.0743:[C]([C][C][C][C]C(=O)[O])[C];209.1169:[C]1[C][C][C]C([C]1)([C][C][C][C]([C])C(=O)[O])[O];226.1139:[C]([C][C][C][C]([C]([C][C][C][O])[O])C(=O)[O])[C][C];239.1241:[C]([C][C][C][C]([C]([C][C][C][O])[O])C(=O)[O])[C][C][C];265.174:[C]([C][C][C][C]([C][O])C(=O)[O])[C][C]1[C]=[C][C]([C][C])[C][C]1;405.3335:[C]([C])[C][C][C]1[C]=[C][C]([C][C][C][C][C][C]([C][C][C]C2([C][C][C][C][C]2)[O])C(=O)[O])[C][C]1;406.337:[C]([C])[C][C][C]1[C]=[C][C]([C][C][C][C][C][C]([C][C][C]C2([C][C][C][C][C]2)[O])C(=O)[O])[C][C]1 436.35526001599993 CNP0090060 C27H48O4 57.0686:[C4H9]+;81.0696:[C6H8]+H+;85.0631:[C5H9O]+;85.102:[C6H12]+H+;93.0663:[C7H10-H]+;95.0857:[C7H10]+H+;107.0846:[C8H12-H]+;109.1016:[C8H12]+H+;113.0596:[C6H10O2-H]+;127.0743:[C7H12O2-H]+;209.1169:[C12H19O3-2H]+;226.1139:[C12H20O4-2H]+;239.1241:[C13H21O4-2H]+;265.174:[C16H26O3-H]+;405.3335:[C26H43O3+H]+H+;406.337:[C26H43O3+2H]+H+ UHFFFAOYSA JTAYBRYEIAQNEB 262.2509280262776 57.0686_29.0;81.0696_22.5;85.0631_22.0;85.102_38.0;93.0663_21.0;95.0857_59.9;107.0846_20.5;109.1016_49.5;113.0596_59.9;127.0743_74.9;209.1169_20.0;226.1139_21.0;239.1241_25.0;265.174_20.0;405.3335_999.0;406.337_304.7 16 23 1840 1840_CNP0090060 0.935861782811391 0.7193198628243075 InChI=1S/C27H48O4/c1-15(2)10-18(29)11-16(3)20-6-7-21-19-13-24(30)23-12-17(28)8-9-26(23,4)22(19)14-25(31)27(20,21)5/h15-25,28-31H,6-14H2,1-5H3 348.0;908.0;796.0;808.0;1056.0;1156.0;1244.0;908.0;1492.0;1044.0;1244.0;796.0;796.0;696.0 2 57.0686:[C]([C])([C])[C];81.0696:[C]([C])([C])[C][C][C];85.0631:[C]([C])[C][C]([C])[O];85.102:[C]([C])([C])[C][C][C];93.0663:[C]1[C][C][C][C][C]1[C];95.0857:[C]1[C][C][C][C][C]1[C];107.0846:[C]1[C][C]([C][C])[C]([C])[C]1;109.1016:[C]([C])([C])[C][C][C][C][C];113.0596:[C]([C][C][C]([C][C])[O])[O];127.0743:[C]1[C][C]([C][C]([C][O])[C]1)[O];209.1169:[C]1[C][C]([C][C]2[C]([C][C][C]([C][C][O])[C]12)[O])[O];265.174:[C]1[C][C]([C][C]2[C]([C][C]3[C][C]([C])[C]([C][C]3C12[C])[O])[O])[O];405.3335:[C]1[C][C]([C]([C])[C][C]([C][C]([C])[C])[O])C2([C])[C]1[C]3[C][C]([C]([C])C([C])([C][C])[C]3[C][C]2[O])[O];406.337:[C]1[C][C]([C]([C])[C][C]([C][C]([C])[C])[O])C2([C])[C]1[C]3[C][C]([C]([C])C([C])([C][C])[C]3[C][C]2[O])[O] 436.35526001599993 CNP0387080 C27H48O4 57.0686:[C4H9]+;81.0696:[C6H11-2H]+;85.0631:[C5H10O-H]+;85.102:[C6H11+H]+H+;93.0663:[C7H9]+;95.0857:[C7H9+H]+H+;107.0846:[C8H13-2H]+;109.1016:[C8H15-2H]+;113.0596:[C6H10O2-H]+;127.0743:[C7H11O2]+;209.1169:[C12H19O3-2H]+;265.174:[C16H26O3-H]+;405.3335:[C26H46O3-H]+;406.337:[C26H46O3]+ UHFFFAOYSA LURCZQZSQSJVFE 261.601985735174 57.0686_29.0;81.0696_22.5;85.0631_22.0;85.102_38.0;93.0663_21.0;95.0857_59.9;107.0846_20.5;109.1016_49.5;113.0596_59.9;127.0743_74.9;209.1169_20.0;265.174_20.0;405.3335_999.0;406.337_304.7 14 23 1840 1840_CNP0387080 0.821715610803627 0.7180455596381867 InChI=1S/C27H48O4/c1-15(2)10-19(29)11-16(3)20-6-7-21-25-22(14-24(31)27(20,21)5)26(4)9-8-18(28)12-17(26)13-23(25)30/h15-25,28-31H,6-14H2,1-5H3 348.0;908.0;796.0;808.0;1156.0;1056.0;1156.0;908.0;1492.0;1492.0;1244.0;796.0;796.0;696.0 2 57.0686:[C]([C])([C])[C];81.0696:[C]([C])([C])[C][C][C];85.0631:[C]([C])[C][C]([C])[O];85.102:[C]([C])([C])[C][C][C];93.0663:[C]1[C][C][C][C][C]1[C];95.0857:[C]1[C][C][C][C][C]1[C];107.0846:[C]1[C][C][C][C]([C])[C]1[C];109.1016:[C]([C])([C])[C][C][C][C][C];113.0596:[C]([C][C][O])[C][C]([C])[O];127.0743:[C]([C][C]([C])[O])[C][C]([C])[O];209.1169:[C]1[C][C]([C][C]2[C][C]([C][C]([C][C][O])[C]12)[O])[O];265.174:[C]1[C][C]([C][C]2[C][C]([C]3[C][C]([C])[C]([C][C]3C12[C])[O])[O])[O];405.3335:[C]1[C][C]([C]([C])[C][C]([C][C]([C])[C])[O])C2([C])[C]1[C]3[C]([C][C]2[O])C([C])([C][C])[C]([C])[C][C]3[O];406.337:[C]1[C][C]([C]([C])[C][C]([C][C]([C])[C])[O])C2([C])[C]1[C]3[C]([C][C]2[O])C([C])([C][C])[C]([C])[C][C]3[O] 436.35526001599993 CNP0002361 C27H48O4 57.0686:[C4H9]+;81.0696:[C6H11-2H]+;85.0631:[C5H10O-H]+;85.102:[C6H11+H]+H+;93.0663:[C7H10-H]+;95.0857:[C7H10]+H+;107.0846:[C8H12-H]+;109.1016:[C8H15-2H]+;113.0596:[C6H10O2-H]+;127.0743:[C7H12O2-H]+;209.1169:[C12H19O3-2H]+;265.174:[C16H26O3-H]+;405.3335:[C26H46O3-H]+;406.337:[C26H46O3]+ UHFFFAOYSA VGCSSPQIZFVVCH 261.13854761654767 57.0686_29.0;81.0696_22.5;85.0631_22.0;85.102_38.0;93.0663_21.0;95.0857_59.9;107.0846_20.5;109.1016_49.5;113.0596_59.9;127.0743_74.9;209.1169_20.0;265.174_20.0;405.3335_999.0;406.337_304.7 14 23 1840 1840_CNP0002361 0.8461248055933716 0.7174619489744128 InChI=1S/C27H48O4/c1-16(7-6-11-25(2,3)31)19-8-9-20-24-21(15-23(30)27(19,20)5)26(4)12-10-18(28)13-17(26)14-22(24)29/h16-24,28-31H,6-15H2,1-5H3 696.0;908.0;796.0;808.0;1156.0;1056.0;1156.0;908.0;1492.0;1492.0;1244.0;796.0;796.0;696.0 2 57.0686:[C]([C])[C][C];81.0696:[C][C][C][C]([C])[C];85.0631:[C][C][C][C]([C])[O];85.102:[C][C][C][C]([C])[C];93.0663:[C]1[C][C][C][C][C]1[C];95.0857:[C]1[C][C][C][C][C]1[C];107.0846:[C]1[C][C][C][C]([C])[C]1[C];109.1016:[C]([C][C][C]([C])[C])[C][C];113.0596:[C]([C][C][O])[C][C]([C])[O];127.0743:[C]([C][C]([C])[O])[C][C]([C])[O];209.1169:[C]1[C][C]([C][C]2[C][C]([C][C]([C][C][O])[C]12)[O])[O];265.174:[C]1[C][C]([C][C]2[C][C]([C]3[C][C]([C])[C]([C][C]3C12[C])[O])[O])[O];405.3335:[C]([C][C]C([C])([C])[O])[C]([C])[C]1[C][C][C]2[C]3[C]([C][C](C12[C])[O])C([C])([C][C])[C]([C])[C][C]3[O];406.337:[C]([C][C]C([C])([C])[O])[C]([C])[C]1[C][C][C]2[C]3[C]([C][C](C12[C])[O])C([C])([C][C])[C]([C])[C][C]3[O] 436.35526001599993 CNP0119177 C27H48O4 57.0686:[C4H8]+H+;81.0696:[C6H11-2H]+;85.0631:[C5H10O-H]+;85.102:[C6H11+H]+H+;93.0663:[C7H10-H]+;95.0857:[C7H10]+H+;107.0846:[C8H12-H]+;109.1016:[C8H15-2H]+;113.0596:[C6H10O2-H]+;127.0743:[C7H12O2-H]+;209.1169:[C12H19O3-2H]+;265.174:[C16H26O3-H]+;405.3335:[C26H46O3-H]+;406.337:[C26H46O3]+ UHFFFAOYSA NTIXPPFPXLYJCT 260.9263003028978 57.0686_29.0;81.0696_22.5;85.0631_22.0;85.102_38.0;93.0663_21.0;95.0857_59.9;107.0846_20.5;109.1016_49.5;113.0596_59.9;127.0743_74.9;209.1169_20.0;265.174_20.0;405.3335_999.0;406.337_304.7 14 23 1840 1840_CNP0119177 0.8304535472083102 0.7174619489744128 InChI=1S/C27H48O4/c1-15(2)22(29)9-6-16(3)19-7-8-20-25-21(14-24(31)27(19,20)5)26(4)11-10-18(28)12-17(26)13-23(25)30/h15-25,28-31H,6-14H2,1-5H3 696.0;908.0;796.0;808.0;1156.0;1056.0;1156.0;908.0;1492.0;1492.0;1244.0;796.0;796.0;696.0 2 57.0686:[C][C][C][C];81.0696:[C]([C])[C][C]([C])[C];85.0631:[C]([C])[C]([C][C])[O];85.102:[C]([C])[C][C]([C])[C];93.0663:[C]1[C][C][C][C][C]1[C];95.0857:[C]1[C][C][C][C][C]1[C];107.0846:[C]1[C][C][C][C]([C])[C]1[C];109.1016:[C]([C][C][C])[C][C]([C])[C];113.0596:[C]([C][C][O])[C][C]([C])[O];127.0743:[C]([C][C]([C])[O])[C][C]([C])[O];209.1169:[C]1[C][C]([C][C]2[C][C]([C][C]([C][C][O])[C]12)[O])[O];265.174:[C]1[C][C]([C][C]2[C][C]([C]3[C][C]([C])[C]([C][C]3C12[C])[O])[O])[O];405.3335:[C]1[C][C]([C]([C])[C][C][C]([C]([C])[C])[O])C2([C])[C]1[C]3[C]([C][C]2[O])C([C])([C][C])[C]([C])[C][C]3[O];406.337:[C]1[C][C]([C]([C])[C][C][C]([C]([C])[C])[O])C2([C])[C]1[C]3[C]([C][C]2[O])C([C])([C][C])[C]([C])[C][C]3[O] 436.35526001599993 CNP0181151 C27H48O4 57.0686:[C4H8]+H+;81.0696:[C6H11-2H]+;85.0631:[C5H10O-H]+;85.102:[C6H11+H]+H+;93.0663:[C7H10-H]+;95.0857:[C7H10]+H+;107.0846:[C8H12-H]+;109.1016:[C8H15-2H]+;113.0596:[C6H10O2-H]+;127.0743:[C7H12O2-H]+;209.1169:[C12H19O3-2H]+;265.174:[C16H26O3-H]+;405.3335:[C26H46O3-H]+;406.337:[C26H46O3]+ UHFFFAOYSA DOMPIYLJQFTRGI 260.9263003028978 57.0686_29.0;81.0696_22.5;85.0631_22.0;85.102_38.0;93.0663_21.0;95.0857_59.9;107.0846_20.5;109.1016_49.5;113.0596_59.9;127.0743_74.9;209.1169_20.0;265.174_20.0;405.3335_999.0;406.337_304.7 14 23 1840 1840_CNP0181151 0.8304535472083102 0.7033293258406644 InChI=1S/C27H48O4/c1-15(2)22(29)7-6-16(3)20-14-24(31)25-18-13-23(30)21-12-17(28)8-10-26(21,4)19(18)9-11-27(20,25)5/h15-25,28-31H,6-14H2,1-5H3 696.0;908.0;796.0;1044.0;808.0;796.0;1056.0;696.0;1156.0;908.0;1492.0;1044.0 2 57.0686:[C][C][C][C];81.0696:[C]([C])[C][C]([C])[C];85.0631:[C]([C])[C]([C][C])[O];85.102:[C]([C])[C][C]([C])[C];93.0663:[C]1[C][C][C][C][C]1[C];95.0857:[C]1[C][C][C][C][C]1[C];109.1016:[C]([C][C][C])[C][C]([C])[C];113.0596:[C]([C][C][C]([C][C])[O])[O];127.0743:[C]1[C][C]([C][C]([C][O])[C]1)[O];265.174:[C]1[C][C]([C][C]2[C]([C][C]3[C]([C][C][C]([C])[C]3[C][O])[C]12)[O])[O];405.3335:[C]([C][C]([C])[C]1[C][C]([C]2[C]3[C][C]([C]([C])C([C])([C][C])[C]3[C][C]C12[C])[O])[O])[C]([C]([C])[C])[O];406.337:[C]([C][C]([C])[C]1[C][C]([C]2[C]3[C][C]([C]([C])C([C])([C][C])[C]3[C][C]C12[C])[O])[O])[C]([C]([C])[C])[O] 436.35526001599993 CNP0211853 C27H48O4 57.0686:[C4H8]+H+;81.0696:[C6H11-2H]+;85.0631:[C5H10O-H]+;85.102:[C6H11+H]+H+;93.0663:[C7H9]+;95.0857:[C7H9+H]+H+;109.1016:[C8H15-2H]+;113.0596:[C6H10O2-H]+;127.0743:[C7H11O2]+;265.174:[C16H25O3]+;405.3335:[C26H46O3-H]+;406.337:[C26H46O3]+ UHFFFAOYSA GAVMUEBNINHFDC 255.78655306872687 57.0686_29.0;81.0696_22.5;85.0631_22.0;85.102_38.0;93.0663_21.0;95.0857_59.9;109.1016_49.5;113.0596_59.9;127.0743_74.9;265.174_20.0;405.3335_999.0;406.337_304.7 12 23 1840 1840_CNP0211853 0.865771358182822 0.6880248668543918 InChI=1S/C27H48O4/c1-15(2)12-23(29)25(31)16(3)19-8-9-20-18-7-6-17-13-22(28)24(30)14-27(17,5)21(18)10-11-26(19,20)4/h15-25,28-31H,6-14H2,1-5H3 348.0;1044.0;1044.0;796.0;1244.0;696.0;1044.0;1244.0;1044.0;1044.0;796.0 2 57.0686:[C]([C])([C])[C];81.0696:[C]1[C][C][C]([C])[C]1;85.0631:[C]([C])([C][C])[C][O];93.0663:[C]1[C][C]C([C])([C])[C]1;95.0857:[C]1[C][C]C([C])([C])[C]1;107.0846:[C]1[C][C]C([C])([C][C])[C]1;109.1016:[C]1[C][C]C([C])([C][C])[C]1;113.0596:[C]1[C][C]([C]([C][C]1)[O])[O];127.0743:[C]1[C][C]([C]([C][C]1[C])[O])[O];405.3335:[C]1[C][C]([C])C([C])([C][C][O])[C]2[C][C]C3([C])[C]([C][C][C]3[C]12)[C]([C])[C]([C]([C][C]([C])[C])[O])[O];406.337:[C]1[C][C]([C])C([C])([C][C][O])[C]2[C][C]C3([C])[C]([C][C][C]3[C]12)[C]([C])[C]([C]([C][C]([C])[C])[O])[O] 436.35526001599993 CNP0245351 C27H48O4 57.0686:[C4H9]+;81.0696:[C6H9]+;85.0631:[C5H9O]+;93.0663:[C7H11-2H]+;95.0857:[C7H11]+;107.0846:[C8H13-2H]+;109.1016:[C8H13]+;113.0596:[C6H9O2]+;127.0743:[C7H12O2-H]+;405.3335:[C26H46O3-H]+;406.337:[C26H46O3]+ UHFFFAOYSA LCZMVUQKRUXUPG 250.22063299849333 57.0686_29.0;81.0696_22.5;85.0631_22.0;93.0663_21.0;95.0857_59.9;107.0846_20.5;109.1016_49.5;113.0596_59.9;127.0743_74.9;405.3335_999.0;406.337_304.7 11 23 1840 1840_CNP0245351 0.8315335926569236 1.0 InChI=1S/C34H56O8/c1-9-28(36)25(7)31(39)23(5)18-24(6)33-26(8)30(38)20(2)14-15-27(35)13-11-10-12-21(3)32-22(4)16-17-34(40,42-32)19-29(37)41-33/h12,14-16,20,23-27,30-33,35,38-40H,9-11,13,17-19H2,1-8H3 1056.0;696.0;960.0;896.0;448.0;708.0;1044.0;1044.0;796.0;1156.0;1044.0 2 95.0855:[C]([C])[C][C]=[C][C][C];101.0596:[C]([C])(C([C])=O)[C][O];139.0724:[C]1[C]=C([C])[C]([C][C])O[C]1[O];140.0804:[C]([C])([C])[C]([C]([C])C([C])=O)[O];145.1222:[C]([C])C([C]([C])[C]([C][C])[O])=O;155.0664:[C]1[C]=C([C])[C]OC1([C][C]=O)[O];170.0914:[C]=[C][C]([C])[C]([C]([C])[C]O[C]=O)[O];228.135:[C]([C])([C][C]([C])[C]O[C]=O)[C]([C]([C])C([C])=O)[O];241.1424:[C]([C])C([C]([C])[C]([C]([C])[C][C]([C])[C]O[C]=O)[O])=O;255.2321:[C]([C])[C]([C]=[C][C]([C])[C]([C]([C])[C][C]([C])[C][C][C])[O])[O];311.1881:[C]1[C]=C([C])[C]OC1([C]C(=O)O[C][C]([C])[C][C]([C])[C]([C][C])[O])[O] 592.3975187519999 CNP0174995 C34H56O8 95.0855:[C7H10]+H+;101.0596:[C5H8O2]+H+;139.0724:[C8H11O2]+;140.0804:[C8H14O2-2H]+;145.1222:[C8H15O2+H]+H+;155.0664:[C8H10O3]+H+;170.0914:[C9H13O3]+H+;228.135:[C12H19O4]+H+;241.1424:[C13H22O4-H]+;255.2321:[C16H29O2+H]+H+;311.1881:[C17H27O5]+ UHFFFAOYSA OOJRNONYBXTOMZ 112.53109859603636 95.0855_195.3;101.0596_222.5;139.0724_267.9;140.0804_240.7;145.1222_999.0;155.0664_190.7;170.0914_254.3;228.135_454.1;241.1424_222.5;255.2321_208.9;311.1881_308.8 11 13 1335 1335_CNP0174995 0.9232874828120117 0.8183432580067284 InChI=1S/C34H56O8/c1-19(17-40-21(3)35)7-6-8-20(2)24-9-10-25-23-16-28(36)27-15-22(42-32-31(39)30(38)29(37)18-41-32)11-13-34(27,5)26(23)12-14-33(24,25)4/h19-20,22-27,29-32,37-39H,6-18H2,1-5H3 1044.0;348.0;1056.0;1056.0;448.0;1156.0;1604.0;1492.0;1256.0 2 95.0855:[C]1[C][C]C([C])([C])[C]1;101.0596:[C]([C])[C]OC([C])=O;139.0724:[C]1[C][C]([C][C]([C]=O)[C]1[C])[O];140.0804:[C]1[C][C]([C][C]([C]=O)[C]1[C])[O];145.1222:[C]([C][C])[C]([C])[C]OC([C])=O;228.135:[C]1[C][C]([C][C][C]1[C])O[C]2[C]([C]([C][C]O2)[O])[O];241.1424:[C]1[C][C]([C][C]2C([C][C][C]C12[C])=O)O[C]([C][O])[O];255.2321:[C]([C][C][C]([C])[C]([C])[C]([C])[C][C])[C]([C])[C]OC([C])=O;311.1881:[C]1[C][C]([C][C]2C([C][C][C]([C])C12[C])=O)O[C]3[C]([C]([C][C]O3)[O])[O] 592.3975187519998 CNP0434234 C34H56O8 95.0855:[C7H11]+;101.0596:[C5H9O2]+;139.0724:[C8H11O2]+;140.0804:[C8H11O2]+H+;145.1222:[C8H15O2+H]+H+;228.135:[C12H18O4+H]+H+;241.1424:[C13H18O4+2H]+H+;255.2321:[C16H29O2+H]+H+;311.1881:[C17H24O5+2H]+H+ UHFFFAOYSA SVOMYGLYOWVVIJ 92.08906585215676 95.0855_195.3;101.0596_222.5;139.0724_267.9;140.0804_240.7;145.1222_999.0;228.135_454.1;241.1424_222.5;255.2321_208.9;311.1881_308.8 9 13 1335 1335_CNP0434234 0.8965325166013804 0.8104803804735395 InChI=1S/C34H56O8/c1-11-28-24(7)27(35)18-34(39,42-28)26(9)31(37)25(8)32-29(40-10)14-12-13-19(2)15-21(4)30(36)22(5)16-20(3)17-23(6)33(38)41-32/h12-14,16-17,21-22,24-32,35-37,39H,11,15,18H2,1-10H3 960.0;1044.0;908.0;808.0;1144.0;1044.0;896.0;896.0;1144.0;1168.0 2 95.0855:[C]([C])=C([C])[C][C][C];101.0596:[C]([C])[C]O[C]([C])[O];139.0724:[C]([C])[C]1[C]([C])[C][C][C]([O])O1;140.0804:[C]([C])[C]1[C]([C])[C][C][C]([O])O1;145.1222:[C]([C])[C]([C][C])O[C]([C][C])[O];155.0664:[C](=[C])[C]([C]([C][C])O[C]=O)O[C];170.0914:[C]1([C])[C]([C]C([C][C])([O])O[C]1[C])[O];228.135:[C]1([C])[C]([C]C([C]([C])[C]([C][C])[O])([O])O[C]1[C])[O];241.1424:[C]([C]=[C][C]([C]([C]([C])[C][O])O[C]=O)O[C])=C([C])[C];311.1881:[C]([C])[C]1[C]([C])[C]([C]C([C]([C])[C]([C]([C])[C]([C][C]=[C])[O])[O])([O])O1)[O] 592.3975187519999 CNP0116981 C34H56O8 95.0855:[C7H11]+;101.0596:[C5H9O2]+;139.0724:[C8H13O2-2H]+;140.0804:[C8H13O2-H]+;145.1222:[C8H15O2+H]+H+;155.0664:[C8H11O3]+;170.0914:[C9H16O3-2H]+;228.135:[C12H22O4-2H]+;241.1424:[C13H19O4+H]+H+;311.1881:[C17H28O5-H]+ UHFFFAOYSA SPAGSIKUEDKARP 91.20424760522094 95.0855_195.3;101.0596_222.5;139.0724_267.9;140.0804_240.7;145.1222_999.0;155.0664_190.7;170.0914_254.3;228.135_454.1;241.1424_222.5;311.1881_308.8 10 13 1335 1335_CNP0116981 0.8165795920680217 0.6765508251702719 InChI=1S/C34H56O8/c1-20(7-6-14-32(3,4)42-21(2)36)25-10-11-26-24-9-8-22-17-23(41-31-30(39)29(38)28(37)18-40-31)12-16-34(22,19-35)27(24)13-15-33(25,26)5/h8,20,23-31,35,37-39H,6-7,9-19H2,1-5H3 1044.0;348.0;1056.0;1056.0;448.0;1604.0;1492.0;1244.0 2 95.0855:[C]1[C][C]C([C])([C])[C]1;101.0596:C([C])(=O)O[C]([C])[C];139.0724:[C]1[C][C]([C]C(=[C])[C]1[C][O])[O];140.0804:[C]1[C][C]([C]C(=[C])[C]1[C][O])[O];145.1222:[C][C][C]C([C])([C])OC([C])=O;241.1424:[C]1[C]=C2[C][C]([C][C]C2([C][O])[C][C]1)O[C]([C][O])[O];255.2321:[C]([C][C]C([C])([C])OC([C])=O)[C]([C])[C]([C])[C]([C])[C][C];311.1881:[C]1[C]=C2[C][C]([C][C][C]2[C]([C][C])[C]1)O[C]3[C]([C]([C]([C]O3)[O])[O])[O] 592.3975187519998 CNP0225398 C34H56O8 95.0855:[C7H11]+;101.0596:[C5H9O2]+;139.0724:[C8H11O2]+;140.0804:[C8H11O2]+H+;145.1222:[C8H15O2+H]+H+;241.1424:[C13H18O4+2H]+H+;255.2321:[C16H29O2+H]+H+;311.1881:[C17H24O5+2H]+H+ UHFFFAOYSA PFOFQIZGKYNMTR 76.13300761246562 95.0855_195.3;101.0596_222.5;139.0724_267.9;140.0804_240.7;145.1222_999.0;241.1424_222.5;255.2321_208.9;311.1881_308.8 8 13 1335 1335_CNP0225398 0.9026367529415953 0.6415692458052273 InChI=1S/C34H56O8/c1-19(10-11-20(2)31(6,7)38)26-12-13-27-25-17-30(42-23(5)37)34(39)18-24(40-21(3)35)16-29(41-22(4)36)33(34,9)28(25)14-15-32(26,27)8/h19-20,24-30,38-39H,10-18H2,1-9H3 908.0;696.0;1492.0;1392.0;1492.0;1056.0;1492.0;1392.0;1156.0 2 95.0855:[C]([C])[C]([C])[C]([C])[C];101.0596:C([C])(=O)O[C]([C])[C];139.0724:C([C])(=O)O[C]([C])[C]([C])[C][C];140.0804:C([C])(=O)O[C]([C])[C]([C])[C][C];155.0664:C([C])(=O)O[C]([C])[C]([C])[C]([C])[O];170.0914:C([C])(=O)O[C]1[C][C][C][C]([C]1[C])[O];228.135:C([C])(=O)O[C]([C][C]([C]([C])[C][C])OC([C])=O)[C];241.1424:[C][C][C][C]([C])[C]([C][C]([C])OC([C])=O)OC([C])=O;311.1881:[C][C][C]1[C][C][C](C2([C][C][C][C](C12[C])OC([C])=O)[O])OC([C])=O 592.3975187519999 CNP0312205 C34H56O8 95.0855:[C7H13-2H]+;101.0596:[C5H8O2]+H+;139.0724:[C8H12O2-H]+;140.0804:[C8H12O2]+;155.0664:[C8H12O3-H]+;170.0914:[C9H13O3]+H+;228.135:[C12H18O4+H]+H+;241.1424:[C13H20O4]+H+;311.1881:[C17H25O5+H]+H+ UHFFFAOYSA CGHUDHFRBKTSLS 72.19649205589272 95.0855_195.3;101.0596_222.5;139.0724_267.9;140.0804_240.7;155.0664_190.7;170.0914_254.3;228.135_454.1;241.1424_222.5;311.1881_308.8 9 13 1335 1335_CNP0312205 0.8443517144513367 0.6158676777904287 InChI=1S/C34H56O8/c1-21(35)39-26-14-18-31(7)23(33(9,38)19-15-27(31)42-30(26,5)6)11-12-24-32(8)17-13-25(37)29(3,4)41-28(32)16-20-34(24,10)40-22(2)36/h23-24,26-28,38H,11-20H2,1-10H3 696.0;1044.0;1044.0;1492.0;1492.0;1392.0;1056.0;908.0 2 101.0596:C([C])(=O)O[C]([C])[C];139.0724:[C]1[C]C([C]([C])O[C][C]1[C])=O;140.0804:[C]1[C]C([C]([C])O[C][C]1[C])=O;145.1222:[C]([C][C]O[C]([C])[C])[C]([C])[O];170.0914:C([C])(=O)O[C]([C])C([C])([C])O[C][C];228.135:[C]([C][C]OC([C])([C])C([C])=O)[C]([C])OC([C])=O;241.1424:[C]([C][C]OC([C])=O)C1([C])[C]C([C])([C][C][C]1[O])[O];255.2321:[C][C][C]1C2([C])[C][C][C]C([C])([C])O[C]2[C][C]C1([C])[O] 592.3975187519999 CNP0427672 C34H56O8 101.0596:[C5H8O2]+H+;139.0724:[C8H11O2]+;140.0804:[C8H11O2]+H+;145.1222:[C8H15O2+H]+H+;170.0914:[C9H15O3-H]+;228.135:[C12H19O4]+H+;241.1424:[C13H21O4]+;255.2321:[C16H28O2+2H]+H+ UHFFFAOYSA BSNUNDANBIHXQT 69.30426637154669 101.0596_222.5;139.0724_267.9;140.0804_240.7;145.1222_999.0;170.0914_254.3;228.135_454.1;241.1424_222.5;255.2321_208.9 8 13 1335 1335_CNP0427672 0.7789626122630727 0.6156307468770262 InChI=1S/C34H56O8/c1-18(2)20(10-13-41-32-31(40)30(39)28(38)17-42-32)7-6-19(3)24-16-27(37)29-22-15-26(36)25-14-21(35)8-11-33(25,4)23(22)9-12-34(24,29)5/h10,18-19,21,23-28,30-32,35-40H,6-9,11-17H2,1-5H3 796.0;1392.0;1244.0;1144.0;1592.0;1256.0;1144.0;708.0;708.0 2 95.0855:[C]([C])C(=[C])[C]([C])[C];101.0596:[C]([C])([C][C][C][O])[O];139.0724:[C]([C]=[C][C]([C])[C])O[C]O[C];140.0804:[C]([C]=[C][C]([C])[C])O[C]O[C];145.1222:[C]([C][C]([C]([C])[O])[C]([C])[C])[O];155.0664:[C]([C]=[C][C]([C])[C])O[C]([C][O])[O];170.0914:[C]([C]=[C][C]([C])[C])O[C]([C][O])O[C];228.135:[C]([C]=C([C])[C]([C])[C])O[C]1[C]([C]([C][C]O1)[O])[O];241.1424:[C]([C])C(=[C][C]O[C]1[C]([C]([C][C]O1)[O])[O])[C]([C])[C] 592.3975187519998 CNP0156424 C34H56O8 95.0855:[C7H12-H]+;101.0596:[C5H9O2]+;139.0724:[C8H13O2-2H]+;140.0804:[C8H13O2-H]+;145.1222:[C8H14O2+2H]+H+;155.0664:[C8H13O3-2H]+;170.0914:[C9H15O3-H]+;228.135:[C12H19O4]+H+;241.1424:[C13H21O4]+ UHFFFAOYSA AJGNSLVGGULVMR 69.27760427557014 95.0855_195.3;101.0596_222.5;139.0724_267.9;140.0804_240.7;145.1222_999.0;155.0664_190.7;170.0914_254.3;228.135_454.1;241.1424_222.5 9 13 1335 1335_CNP0156424 0.7881892400439207 0.6154431984076645 InChI=1S/C34H56O8/c1-21(8-11-25(36)32(6,40)20-35)34(41)19-18-31(5)23-9-10-24-29(2,3)26(42-28(39)13-12-27(37)38)15-16-30(24,4)22(23)14-17-33(31,34)7/h21,24-26,35-36,40-41H,8-20H2,1-7H3,(H,37,38) 1492.0;696.0;1144.0;1044.0;808.0;1056.0;1156.0;1244.0;696.0 2 95.0855:[C][C][C]([C])[C]([C])[C];101.0596:[C]([C])[C]([C]([C])[O])[O];139.0724:[C]([C])C(=O)O[C]([C])[C]([C])[C];140.0804:[C]([C])C(=O)O[C]([C])[C]([C])[C];145.1222:[C]([C][C][C])[C](C([C])([C])[O])[O];155.0664:[C]([C][C]=O)C(=O)O[C][C]([C])[C];170.0914:[C]([C][C]=O)C(=O)O[C]([C])[C]([C])[C];228.135:[C]([C]C(=O)[O])C(=O)O[C]1[C][C][C]([C])[C][C]1[C];241.1424:[C]([C]C(=O)[O])C(=O)O[C]1[C][C][C]([C])[C]C1([C])[C] 592.3975187519999 CNP0162779 C34H56O8 95.0855:[C7H12-H]+;101.0596:[C5H9O2]+;139.0724:[C8H12O2-H]+;140.0804:[C8H12O2]+;145.1222:[C8H15O2+H]+H+;155.0664:[C8H10O3]+H+;170.0914:[C9H12O3+H]+H+;228.135:[C12H17O4+2H]+H+;241.1424:[C13H20O4]+H+ UHFFFAOYSA GLRAJYAKZQKFPH 69.25649924027286 95.0855_195.3;101.0596_222.5;139.0724_267.9;140.0804_240.7;145.1222_999.0;155.0664_190.7;170.0914_254.3;228.135_454.1;241.1424_222.5 9 13 1335 1335_CNP0162779 1.0 0.5913290991429351 InChI=1S/C34H56O8/c1-21-11-12-27-33(19-20-34(37,42-33)29(6,7)41-27)31(21,9)17-13-24-30(8)16-14-25(38-22(2)35)28(4,5)40-26(30)15-18-32(24,10)39-23(3)36/h21,24-27,37H,11-20H2,1-10H3 1244.0;696.0;1056.0;1144.0;1651.0;796.0;696.0;696.0 2 95.0855:[C][C][C]([C])[C]([C])[C];101.0596:C([C])(=O)O[C]([C])[C];139.0724:[C]1[C][C]2[C]OC([C])([C])[C]1O2;140.0804:[C]([C])C([C])([C][C])OC([C])=O;145.1222:[C][C][C](C([C])([C])[O])O[C][C];155.0664:[C]1[C][C]2[C]OC([C])([C])C1([O])O2;170.0914:[C]1[C][C]2[C]([C])OC([C])([C])C1([O])O2;311.1881:[C]1[C][C](C([C])([C])O[C]2[C][C]C([C])([C]C12[C])OC([C])=O)O[C]=O 592.397518752 CNP0154563 C34H56O8 95.0855:[C7H13-2H]+;101.0596:[C5H8O2]+H+;139.0724:[C8H10O2]+H+;140.0804:[C8H13O2-H]+;145.1222:[C8H14O2+2H]+H+;155.0664:[C8H12O3-H]+;170.0914:[C9H14O3]+;311.1881:[C17H26O5]+H+ UHFFFAOYSA KXNIVDALPZHIQT 66.54291315835899 95.0855_195.3;101.0596_222.5;139.0724_267.9;140.0804_240.7;145.1222_999.0;155.0664_190.7;170.0914_254.3;311.1881_308.8 8 13 1335 1335_CNP0154563 0.745190957778474 0.563500262728242 InChI=1S/C34H56O8/c1-21(35)39-33(9)19-15-27-31(7,17-13-25(37)29(3,4)41-27)23(33)11-12-24-32(8)18-14-26(38)30(5,6)42-28(32)16-20-34(24,10)40-22(2)36/h23-25,27-28,37H,11-20H2,1-10H3 696.0;1044.0;1044.0;1492.0;1392.0;1056.0;908.0 2 101.0596:C([C])(=O)O[C]([C])[C];139.0724:[C]1[C]C([C]([C])O[C][C]1[C])=O;140.0804:[C]1[C]C([C]([C])O[C][C]1[C])=O;145.1222:[C][C][C]OC([C])([C])[C]([C])[O];228.135:[C]([C][C]OC([C])([C])C([C])=O)[C]([C])OC([C])=O;241.1424:[C]([C][C][O])C1([C])[C]C([C])([C][C][C]1[O])OC([C])=O;255.2321:[C][C][C]1C2([C])[C][C][C](C([C])([C])O[C]2[C][C][C]1[C])[O] 592.3975187519999 CNP0298533 C34H56O8 101.0596:[C5H8O2]+H+;139.0724:[C8H11O2]+;140.0804:[C8H11O2]+H+;145.1222:[C8H15O2+H]+H+;228.135:[C12H19O4]+H+;241.1424:[C13H21O4]+;255.2321:[C16H28O2+2H]+H+ UHFFFAOYSA NISUKSVJWOFHFT 63.411303623964194 101.0596_222.5;139.0724_267.9;140.0804_240.7;145.1222_999.0;228.135_454.1;241.1424_222.5;255.2321_208.9 7 13 1335 1335_CNP0298533 0.7598279312021861 0.5291481529940952 InChI=1S/C34H56O8/c35-27-30(36)28-42-33(39)20-18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19-25-41-34(40)24-22-29-21-23-31(37)32(38)26-29/h21-24,26,30,35-38H,1-20,25,27-28H2 696.0;796.0;696.0;896.0;1684.0;896.0;796.0;696.0 2 101.0596:[C]([C])[C][C]O[C]=O;139.0724:[C]([C])[C][C][C]OC([C]=[C])=O;140.0804:[C]([C])[C][C][C]OC([C]=[C])=O;145.1222:[C]([C])[C][C][C][C][C]O[C]=O;149.0219:[C](=[C][c][c]c(c([c])[O])[O])[C]=O;155.0664:[C]([C])[C][C][C]C(=O)O[C][C][O];170.0914:[C]([C])[C][C][C][C]C(=O)O[C][C][O];255.2321:[C]([C][C][C][C])[C][C][C][C][C][C][C][C][C]C(=O)O[C] 592.3975187519999 CNP0369210 C34H56O8 101.0596:[C5H8O2]+H+;139.0724:[C8H12O2-H]+;140.0804:[C8H12O2]+;145.1222:[C8H14O2+2H]+H+;149.0219:[C8H6O3-H]+;155.0664:[C8H13O3-2H]+;170.0914:[C9H15O3-H]+;255.2321:[C16H30O2]+H+ UHFFFAOYSA ROUDWUBBDTZVED 59.54562297648906 101.0596_222.5;139.0724_267.9;140.0804_240.7;145.1222_999.0;149.0219_181.6;155.0664_190.7;170.0914_254.3;255.2321_208.9 8 13 1335 1335_CNP0369210 0.5757665116120867 0.4967283812874231 InChI=1S/C34H56O8/c1-17(2)18(3)8-9-19(4)27-25(35)15-24-23-11-10-21-14-22(42-31-30(39)29(38)28(37)20(5)41-31)12-13-33(21,7)34(23,40)26(36)16-32(24,27)6/h10,17,19-20,22-31,35-40H,3,8-9,11-16H2,1-2,4-7H3 1044.0;1168.0;1244.0;1144.0;1420.0;1492.0;1392.0 2 95.0855:[C]([C][C]=[C])[C]([C])[C];101.0596:[C]([C])[C][C]([C][O])[O];139.0724:[C]1[C][C]([C]C1([C])[C][C][O])[O];140.0804:[C]1[C][C]([C]C1([C])[C][C][O])[O];241.1424:[C]1[C][C]([C][C][C]1[C])O[C]2[C]([C]([C][C]([C])O2)[O])[O];255.2321:[C]([C]C(=[C])[C]([C])[C])[C]([C])[C]([C]([C])[O])[C]([C])[C][C][O];311.1881:[C]([C]=C1[C][C]([C][C][C]1[C])O[C]2[C]([C]([C]([C]([C])O2)[O])[O])[O])[C][C] 592.397518752 CNP0192982 C34H56O8 95.0855:[C7H11]+;101.0596:[C5H7O2+H]+H+;139.0724:[C8H13O2-2H]+;140.0804:[C8H13O2-H]+;241.1424:[C13H19O4+H]+H+;255.2321:[C16H29O2+H]+H+;311.1881:[C17H26O5]+H+ UHFFFAOYSA ANFIEKJMKCUTDA 55.89739045010455 95.0855_195.3;101.0596_222.5;139.0724_267.9;140.0804_240.7;241.1424_222.5;255.2321_208.9;311.1881_308.8 7 13 1335 1335_CNP0192982 0.7727386464732071 0.4139160652758233 InChI=1S/C34H56O8/c1-20(7-6-14-32(3,4)39)25-10-11-26-24-9-8-22-17-23(12-16-34(22,19-35)27(24)13-15-33(25,26)5)42-31-29(38)30(41-21(2)36)28(37)18-40-31/h8,20,23-31,35,37-39H,6-7,9-19H2,1-5H3 1044.0;1268.0;1056.0;1056.0;1604.0;1156.0 2 95.0855:[C]1[C][C]C([C])([C])[C]1;101.0596:C([C])(=O)O[C][C][C];139.0724:[C]1[C][C]([C]C(=[C])[C]1[C][O])[O];140.0804:[C]1[C][C]([C]C(=[C])[C]1[C][O])[O];241.1424:[C]1[C]=C2[C][C]([C][C]C2([C][O])[C][C]1)O[C]([C][O])[O];311.1881:[C]1[C]=C2[C][C]([C][C]C2([C][O])[C]([C])[C]1)O[C]3[C]([C][C]([C]O3)[O])[O] 592.397518752 CNP0313032 C34H56O8 95.0855:[C7H11]+;101.0596:[C5H6O2+2H]+H+;139.0724:[C8H11O2]+;140.0804:[C8H11O2]+H+;241.1424:[C13H18O4+2H]+H+;311.1881:[C17H25O5+H]+H+ UHFFFAOYSA AFHVUWANSQEPJI 46.5784295520371 95.0855_195.3;101.0596_222.5;139.0724_267.9;140.0804_240.7;241.1424_222.5;311.1881_308.8 6 13 1335 1335_CNP0313032 0.7771332254363573 0.4130560634318374 InChI=1S/C34H56O8/c1-20(7-6-14-32(3,4)39)25-10-11-26-24-9-8-22-17-23(12-16-34(22,19-35)27(24)13-15-33(25,26)5)42-31-30(38)29(37)28(18-40-31)41-21(2)36/h8,20,23-31,35,37-39H,6-7,9-19H2,1-5H3 1044.0;1392.0;1056.0;1056.0;1604.0;1156.0 2 95.0855:[C]1[C][C]C([C])([C])[C]1;101.0596:[C]([C])([C])O[C]O[C];139.0724:[C]1[C][C]([C]C(=[C])[C]1[C][O])[O];140.0804:[C]1[C][C]([C]C(=[C])[C]1[C][O])[O];241.1424:[C]1[C]=C2[C][C]([C][C]C2([C][O])[C][C]1)O[C]([C][O])[O];311.1881:[C]1[C]=C2[C][C]([C][C]C2([C][O])[C]([C])[C]1)O[C]3[C]([C]([C][C]O3)[O])[O] 592.3975187519999 CNP0328066 C34H56O8 95.0855:[C7H11]+;101.0596:[C5H8O2]+H+;139.0724:[C8H11O2]+;140.0804:[C8H11O2]+H+;241.1424:[C13H18O4+2H]+H+;311.1881:[C17H25O5+H]+H+ UHFFFAOYSA AGJIAJMCPCZGCE 46.48165259973874 95.0855_195.3;101.0596_222.5;139.0724_267.9;140.0804_240.7;241.1424_222.5;311.1881_308.8 6 13 1335 1335_CNP0328066 0.7689949565826775 0.2833983253783573 InChI=1S/C34H56O8/c1-18(2)19(3)7-8-20(4)23-9-10-24-22-15-27(36)34(40)16-21(11-14-33(34,6)25(22)12-13-32(23,24)5)41-31-30(39)29(38)28(37)26(17-35)42-31/h7-8,15,18-21,23-31,35-40H,9-14,16-17H2,1-6H3 1044.0;1256.0;1156.0;1256.0;1320.0;1604.0 2 95.0855:[C](=[C])[C]([C])[C][C][C];139.0724:[C]1[C][C][C]C([C][O])([C]1[C])[O];140.0804:[C]1[C][C][C]C([C][O])([C]1[C])[O];155.0664:[C]1[C][C]([C]C([C][O])([C]1[C])[O])[O];170.0914:[C]1[C][C]([C]C([C]([C])[O])([C]1[C])[O])[O];241.1424:[C]1[C][C]([C]C2([C]([C]=[C][C]([C])C12[C])[O])[O])O[C][O] 592.397518752 CNP0182737 C34H56O8 95.0855:[C7H11]+;139.0724:[C8H13O2-2H]+;140.0804:[C8H13O2-H]+;155.0664:[C8H13O3-2H]+;170.0914:[C9H14O3]+;241.1424:[C13H18O4+2H]+H+ UHFFFAOYSA OHZYISZWOVEBCJ 31.89112489510352 95.0855_195.3;139.0724_267.9;140.0804_240.7;155.0664_190.7;170.0914_254.3;241.1424_222.5 6 13 1335 1335_CNP0182737 0.7205287140297781 0.0181793347964194 InChI=1S/C34H56O8/c1-19(2)20(3)7-8-21(4)23-9-10-25-31(23,5)13-12-26-32(6)14-11-22(17-33(32)15-16-34(25,26)42-41-33)39-30-29(38)28(37)27(36)24(18-35)40-30/h7-8,19-30,35-38H,9-18H2,1-6H3 1044.0 2 95.0855:[C](=[C])[C]([C])[C][C][C] 592.3975187519999 CNP0205126 C34H56O8 95.0855:[C7H11]+ UHFFFAOYSA VOCXDRSORWGXMU 2.0457405163862346 95.0855_195.3 1 13 1335 1335_CNP0205126 0.41971485415656923 1.0 InChI=1S/C27H46O4/c1-16(15-28)6-5-7-17(2)20-8-9-21-25-22(14-24(31)27(20,21)4)26(3)11-10-19(29)12-18(26)13-23(25)30/h15-25,29-31H,5-14H2,1-4H3 1044.0;348.0;1156.0;348.0;1056.0;1156.0;1044.0;1244.0;1044.0;1044.0;1492.0 2 81.0699:[C]1[C][C][C]([C])[C]1;93.0706:[C]1[C][C][C][C][C]1[C];95.0847:[C]1[C][C][C][C][C]1[C];107.0849:[C]1[C][C][C][C]([C])[C]1[C];109.1003:[C]1[C][C]([C][C])[C]([C])[C]1;121.1:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;137.1327:[C]([C])[C]([C])[C]1[C][C][C][C]1[C];263.2007:[C]([C][C][C]([C])[C]1[C][C][C]2[C][C][C][C](C12[C])[O])[C][C]=O;297.24:[C]([C][C][C]([C])[C]([C])C([C])([C]([C])[C][C]([C])[O])[C][O])[C]([C])[C]=O;405.3331:[C]([C][C][C]([C])[C]1[C][C][C]2[C]3[C]([C][C](C12[C])[O])C4([C])[C][C][C]([C][C]4[C][C]3[O])[O])[C][C];406.3329:[C]([C][C][C]([C])[C]1[C][C][C]2[C]3[C]([C][C](C12[C])[O])C4([C])[C][C][C]([C][C]4[C][C]3[O])[O])[C][C] 434.33960995199993 CNP0082935 C27H46O4 81.0699:[C6H9]+;93.0706:[C7H10-H]+;95.0847:[C7H10]+H+;107.0849:[C8H12-H]+;109.1003:[C8H13]+;121.1:[C9H15-2H]+;137.1327:[C10H17]+;263.2007:[C17H27O2]+;297.24:[C18H31O3+H]+H+;405.3331:[C26H45O3]+;406.3329:[C26H45O3]+H+ UHFFFAOYSA USFJGINJGUIFSY 351.0606015254408 81.0699_127.9;93.0706_97.9;95.0847_111.9;107.0849_83.9;109.1003_145.9;121.1_79.9;137.1327_89.9;263.2007_91.9;297.24_93.9;405.3331_999.0;406.3329_131.9 11 20 1854 1854_CNP0082935 0.8681456585692764 0.8141234382204339 InChI=1S/C27H46O4/c1-16(2)7-6-8-17(3)19-9-10-20-22-24(30)23(29)21-15-18(28)11-12-26(21,5)27(22,31)14-13-25(19,20)4/h16-22,24,28,30-31H,6-15H2,1-5H3 1044.0;1156.0;1044.0;1244.0;1044.0;1244.0;1044.0;1244.0;696.0;1044.0;1592.0;696.0;696.0 2 81.0699:[C]1[C][C][C]([C])[C]1;93.0706:[C]1[C][C][C][C][C]1[C];95.0847:[C]1[C][C]C([C])([C])[C]1;107.0849:[C]1[C][C]([C][C])[C]([C])[C]1;109.1003:[C]1[C][C]([C][C])[C]([C])[C]1;121.1:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;137.1327:[C]([C])[C]([C])[C]1[C][C][C][C]1[C];163.1472:[C]([C])[C]([C])[C]1[C][C][C]C1([C])[C][C];213.0996:[C]1[C][C]([C][C]2C([C]([C][C](C12[C])[O])[O])=O)[O];263.2007:[C]1[C][C]C2([C])[C][C]C([C][C]12)(C3([C])[C][C][C]([C][C]3)[O])[O];297.24:[C]([C][C][C]([C])[C]C1([C])[C][C][C]([C]([C]1)[C]([C]=O)[O])[O])[C]([C])[C];405.3331:[C]([C][C][C]([C])[C]1[C][C][C]2[C]3[C](C([C]([C])C([C])([C][C])C3([C][C]C12[C])[O])=O)[O])[C]([C])[C];406.3329:[C]([C][C][C]([C])[C]1[C][C][C]2[C]([C][O])C([C][C]C12[C])(C3([C])[C][C][C]([C][C]3)[O])[O])[C]([C])[C] 434.33960995199993 CNP0318063 C27H46O4 81.0699:[C6H9]+;93.0706:[C7H10-H]+;95.0847:[C7H11]+;107.0849:[C8H13-2H]+;109.1003:[C8H13]+;121.1:[C9H15-2H]+;137.1327:[C10H17]+;163.1472:[C12H21-2H]+;213.0996:[C11H16O4]+H+;263.2007:[C17H27O2]+;297.24:[C18H30O3+2H]+H+;405.3331:[C26H44O3]+H+;406.3329:[C26H46O3]+ UHFFFAOYSA HDWDAAVLZGJPEN 285.8066639376256 81.0699_127.9;93.0706_97.9;95.0847_111.9;107.0849_83.9;109.1003_145.9;121.1_79.9;137.1327_89.9;163.1472_101.9;213.0996_89.9;263.2007_91.9;297.24_93.9;405.3331_999.0;406.3329_131.9 13 20 1854 1854_CNP0318063 0.7926469698314603 0.8136791551559192 InChI=1S/C27H46O4/c1-18-7-10-22(29)15-21(18)9-8-20-6-5-13-27(4)24(11-12-25(20)27)19(2)14-23(30)16-26(3,31)17-28/h8-9,18-19,22-25,28-31H,5-7,10-17H2,1-4H3 1044.0;1072.0;972.0;908.0;708.0;808.0;972.0;1044.0;960.0;1060.0;612.0;696.0;796.0 2 81.0699:[C]([C])([C])C(=[C])[C];93.0706:[C]1[C][C]([C])[C][C][C]1;95.0847:[C]1[C][C]([C])[C][C][C]1;105.0703:[C]1[C][C]([C])C(=[C])[C][C]1;107.0849:[C]1[C][C]([C])C(=[C])[C][C]1;109.1003:[C]1[C][C]([C])C(=[C])[C][C]1;121.1:[C]([C])=C1[C][C][C][C][C]1[C];137.1327:[C]1[C][C]([C][C])C([C])([C][C])[C]1;163.1472:[C]1[C][C]C2([C])[C]([C][C][C]2[C]1)[C][C];263.2007:[C]1[C][C]C2([C])[C]([C][C][C]2[C]1)[C]([C])[C][C]([C][C]([C])[O])[O];297.24:[C]1[C][C]C2([C])[C]([C][C][C]2[C]1)[C]([C])[C][C]([C]C([C])([C][O])[O])[O];405.3331:[C]1[C][C]C2([C])[C]([C][C][C]2C1=[C][C]=C([C])[C]([C])[C][C])[C]([C])[C][C]([C]C([C])([C][O])[O])[O];406.3329:[C]1[C][C]C2([C])[C]([C][C][C]2C1=[C][C]=C([C])[C]([C])[C][C])[C]([C])[C][C]([C]C([C])([C][O])[O])[O] 434.33960995199993 CNP0228519 C27H46O4 81.0699:[C6H9]+;93.0706:[C7H10-H]+;95.0847:[C7H10]+H+;105.0703:[C8H11-2H]+;107.0849:[C8H11]+;109.1003:[C8H11+H]+H+;121.1:[C9H12]+H+;137.1327:[C10H17]+;163.1472:[C12H19]+;263.2007:[C17H28O2-H]+;297.24:[C18H32O3]+H+;405.3331:[C26H44O3]+H+;406.3329:[C26H44O3+H]+H+ UHFFFAOYSA MFJFGVYYYBRESE 285.65069365774946 81.0699_127.9;93.0706_97.9;95.0847_111.9;105.0703_135.9;107.0849_83.9;109.1003_145.9;121.1_79.9;137.1327_89.9;163.1472_101.9;263.2007_91.9;297.24_93.9;405.3331_999.0;406.3329_131.9 13 20 1854 1854_CNP0228519 0.8050529630487159 0.8125734709824148 InChI=1S/C27H46O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-27(30-3)22-20-25(31-24-27)23-26(28)29-2/h4-7,20,22,25H,8-19,21,23-24H2,1-3H3 348.0;708.0;796.0;348.0;808.0;796.0;348.0;796.0;348.0;796.0;348.0;1156.0 2 81.0699:[C]([C])=[C][C]=[C][C];93.0706:[C](=[C])[C]=[C][C][C][C];95.0847:[C]([C])=[C][C]=[C][C][C];107.0849:[C](=[C])[C]=[C][C][C][C][C];109.1003:[C]([C])=[C][C]=[C][C][C][C];121.1:[C](=[C])[C]=[C][C][C][C][C][C];137.1327:[C]([C])=[C][C]=[C][C][C][C][C][C];163.1472:[C](=[C])[C]=[C][C][C][C][C][C][C][C][C];213.0996:[C]([C])C1([C]=[C][C]([C]C(=O)O[C])O[C]1)O[C];297.24:[C]([C])[C][C][C][C][C][C][C][C][C]([C]=[C][C][C]C(=O)O[C])O[C];405.3331:[C]([C])=[C][C]=[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]([C]=[C][C][C]C(=O)O[C])O[C];406.3329:[C]([C])=[C][C]=[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]([C]=[C][C][C]C(=O)O[C])O[C] 434.339609952 CNP0228904 C27H46O4 81.0699:[C6H9]+;93.0706:[C7H10-H]+;95.0847:[C7H11]+;107.0849:[C8H12-H]+;109.1003:[C8H13]+;121.1:[C9H14-H]+;137.1327:[C10H17]+;163.1472:[C12H20-H]+;213.0996:[C11H17O4]+;297.24:[C18H31O3+H]+H+;405.3331:[C26H44O3]+H+;406.3329:[C26H44O3+H]+H+ UHFFFAOYSA ZGOVEAPLOYTARH 285.26253150670186 81.0699_127.9;93.0706_97.9;95.0847_111.9;107.0849_83.9;109.1003_145.9;121.1_79.9;137.1327_89.9;163.1472_101.9;213.0996_89.9;297.24_93.9;405.3331_999.0;406.3329_131.9 12 20 1854 1854_CNP0228904 0.6113349931189593 0.8094344724664597 InChI=1S/C27H46O4/c1-16(2)6-9-22(29)17(3)24-23(30)15-27(31)21-8-7-18-14-19(28)10-12-25(18,4)20(21)11-13-26(24,27)5/h7,16-17,19-24,28-31H,6,8-15H2,1-5H3 808.0;1320.0;1392.0;1156.0;1056.0;908.0;1056.0;1592.0;1256.0;696.0;696.0;696.0;796.0 2 81.0699:[C]([C][C]([C])[C])[C];93.0706:[C]1[C][C][C][C][C]1[C];95.0847:[C][C]=C([C])[C]([C])[C];105.0703:[C]1[C][C][C]C(=[C])[C]1[C];107.0849:[C]1[C][C][C]C(=[C])[C]1[C];109.1003:[C]([C][C]([C])[C])[C][C][C];121.1:[C][C]=C1[C][C][C][C][C]1[C];137.1327:[C]1[C]=[C]C([C])([C])[C]([C][C])[C]1;163.1472:[C]1[C]=C2[C][C][C][C]C2([C])[C]([C])[C]1;263.2007:[C]1[C]=C2[C][C]([C][C]C2([C])[C]3[C][C][C]([C])C([C])([C]13)[O])[O];297.24:[C]([C][C]([C])[C])[C]([C]([C])[C]1[C]([C]C2([C][C][C][C]C12[C])[O])[O])[O];405.3331:[C]1[C]=C([C])C([C])([C][C])[C]2[C][C]C3([C])[C]([C]([C])[C]([C][C][C]([C])[C])[O])[C]([C]C3([C]12)[O])[O];406.3329:[C]1[C]=C([C])C([C])([C][C])[C]2[C][C]C3([C])[C]([C]([C])[C]([C][C][C]([C])[C])[O])[C]([C]C3([C]12)[O])[O] 434.33960995199993 CNP0255511 C27H46O4 81.0699:[C6H10-H]+;93.0706:[C7H9]+;95.0847:[C7H10]+H+;105.0703:[C8H10-H]+;107.0849:[C8H10]+H+;109.1003:[C8H15-2H]+;121.1:[C9H12]+H+;137.1327:[C10H14+2H]+H+;163.1472:[C12H16+2H]+H+;263.2007:[C17H26O2]+H+;297.24:[C18H32O3]+H+;405.3331:[C26H44O3]+H+;406.3329:[C26H44O3+H]+H+ UHFFFAOYSA QSUWZRXBAYTTIZ 284.1605527995032 81.0699_127.9;93.0706_97.9;95.0847_111.9;105.0703_135.9;107.0849_83.9;109.1003_145.9;121.1_79.9;137.1327_89.9;163.1472_101.9;263.2007_91.9;297.24_93.9;405.3331_999.0;406.3329_131.9 13 20 1854 1854_CNP0255511 0.9825499207307788 0.8079097137481663 InChI=1S/C27H46O4/c1-16(2)7-6-11-26(4,31)24-22(29)14-21-19-9-8-17-13-18(28)10-12-25(17,3)20(19)15-23(30)27(21,24)5/h8,16,18-24,28-31H,6-7,9-15H2,1-5H3 1392.0;1320.0;1392.0;1156.0;1056.0;908.0;1056.0;1592.0;1256.0;696.0;696.0;696.0;796.0 2 81.0699:[C][C]=[C][C]([C])[C];93.0706:[C]1[C][C][C][C][C]1[C];95.0847:[C][C]=C([C])[C]([C])[C];105.0703:[C]1[C][C][C]C(=[C])[C]1[C];107.0849:[C]1[C][C][C]C(=[C])[C]1[C];109.1003:[C]([C][C][C][C])[C]([C])[C];121.1:[C][C]=C1[C][C][C][C][C]1[C];137.1327:[C]1[C]=C([C])C([C])([C])[C]([C])[C]1;163.1472:[C]1[C]=C2[C][C][C][C]C2([C])[C]([C])[C]1;263.2007:[C]1[C]=C2[C][C]([C][C]C2([C])[C]3[C][C]([C]([C])[C]([C])[C]13)[O])[O];297.24:[C]([C][C]C([C])([C]1[C]([C][C]2[C][C][C][C](C21[C])[O])[O])[O])[C]([C])[C];405.3331:[C]([C][C]C([C])([C]1[C]([C][C]2[C]3[C][C]=C([C])C([C])([C][C])[C]3[C][C](C21[C])[O])[O])[O])[C]([C])[C];406.3329:[C]([C][C]C([C])([C]1[C]([C][C]2[C]3[C][C]=C([C])C([C])([C][C])[C]3[C][C](C21[C])[O])[O])[O])[C]([C])[C] 434.339609952 CNP0212075 C27H46O4 81.0699:[C6H8]+H+;93.0706:[C7H9]+;95.0847:[C7H10]+H+;105.0703:[C8H10-H]+;107.0849:[C8H10]+H+;109.1003:[C8H15-2H]+;121.1:[C9H12]+H+;137.1327:[C10H14+2H]+H+;163.1472:[C12H16+2H]+H+;263.2007:[C17H26O2]+H+;297.24:[C18H32O3]+H+;405.3331:[C26H44O3]+H+;406.3329:[C26H44O3+H]+H+ UHFFFAOYSA WQNLWBLMUXYKLK 283.625270086678 81.0699_127.9;93.0706_97.9;95.0847_111.9;105.0703_135.9;107.0849_83.9;109.1003_145.9;121.1_79.9;137.1327_89.9;163.1472_101.9;263.2007_91.9;297.24_93.9;405.3331_999.0;406.3329_131.9 13 20 1854 1854_CNP0212075 0.9804764097435428 0.796675371377945 InChI=1S/C27H46O4/c1-17(2)6-11-24(30)18(3)22-9-10-23(27(22,5)14-15-28)21-8-7-19-16-20(29)12-13-26(19,4)25(21)31/h7,17-18,20-24,28-30H,6,8-16H2,1-5H3 808.0;696.0;1320.0;696.0;1392.0;1156.0;1056.0;908.0;1056.0;1156.0;896.0;696.0 2 81.0699:[C]([C][C]([C])[C])[C];93.0706:[C]1[C][C][C][C][C]1[C];95.0847:[C][C]=C([C])[C]([C])[C];105.0703:[C]1[C][C][C]C(=[C])[C]1[C];107.0849:[C]1[C][C][C]C(=[C])[C]1[C];109.1003:[C]([C][C]([C])[C])[C][C][C];121.1:[C][C]=C1[C][C][C][C][C]1[C];137.1327:[C]([C][C]([C])[C])[C][C]([C])[C][C];263.2007:[C]1[C]=C2[C][C]([C][C]C2([C])C([C]1[C]3[C][C][C][C]3[C])=O)[O];297.24:[C]1[C][C]([C]([C])[C]([C][C][C]([C])[C])[O])C([C])([C][C][O])[C]1[C][C]=O;405.3331:[C]1[C]=C([C])C([C])([C][C])C([C]1[C]2[C][C][C]([C]([C])[C]([C][C][C]([C])[C])[O])C2([C])[C][C][O])=O;406.3329:[C]([C]=C1[C][C]([C][C][C]1[C])[O])[C][C]2[C][C][C]([C]([C])[C]([C][C][C]([C])[C])[O])C2([C])[C][C][O] 434.33960995199993 CNP0160955 C27H46O4 81.0699:[C6H10-H]+;93.0706:[C7H9]+;95.0847:[C7H10]+H+;105.0703:[C8H10-H]+;107.0849:[C8H10]+H+;109.1003:[C8H15-2H]+;121.1:[C9H12]+H+;137.1327:[C10H18-H]+;263.2007:[C17H24O2+2H]+H+;297.24:[C18H32O3]+H+;405.3331:[C26H44O3]+H+;406.3329:[C26H46O3]+ UHFFFAOYSA UKIITENPLDPEOU 279.6813350964453 81.0699_127.9;93.0706_97.9;95.0847_111.9;105.0703_135.9;107.0849_83.9;109.1003_145.9;121.1_79.9;137.1327_89.9;263.2007_91.9;297.24_93.9;405.3331_999.0;406.3329_131.9 12 20 1854 1854_CNP0160955 0.7892825178489308 0.7965368730487971 InChI=1S/C27H46O4/c1-24(2,30)11-6-12-27(5,31)23-22(29)16-21-19-8-7-17-15-18(28)9-13-25(17,3)20(19)10-14-26(21,23)4/h7,18-23,28-31H,6,8-16H2,1-5H3 908.0;1320.0;1392.0;1156.0;1056.0;1256.0;1056.0;1592.0;1256.0;1144.0;696.0;696.0;796.0 2 81.0699:[C]([C][C])[C]([C])[C];93.0706:[C]1[C][C][C][C][C]1[C];95.0847:[C][C]=C([C])[C]([C])[C];105.0703:[C]1[C][C][C]C(=[C])[C]1[C];107.0849:[C]1[C][C][C]C(=[C])[C]1[C];109.1003:[C]1[C][C][C]C(=[C])[C]1[C];121.1:[C][C]=C1[C][C][C][C][C]1[C];137.1327:[C]1[C]=[C]C([C])([C])[C]([C][C])[C]1;163.1472:[C]1[C]=C2[C][C][C][C]C2([C])[C]([C])[C]1;263.2007:[C]1[C]=[C][C]([C])[C]2[C][C]C3([C])[C]([C][C]([C]3[C]([C])[O])[O])[C]12;297.24:[C]([C][C]C([C])([C]1[C]([C][C]2[C][C][C][C]C21[C])[O])[O])C([C])([C])[O];405.3331:[C]1[C]=C([C])C([C])([C][C])[C]2[C][C]C3([C])[C]([C][C]([C]3C([C])([C][C][C]C([C])([C])[O])[O])[O])[C]12;406.3329:[C]1[C]=C([C])C([C])([C][C])[C]2[C][C]C3([C])[C]([C][C]([C]3C([C])([C][C][C]C([C])([C])[O])[O])[O])[C]12 434.33960995199993 CNP0220153 C27H46O4 81.0699:[C6H11-2H]+;93.0706:[C7H9]+;95.0847:[C7H10]+H+;105.0703:[C8H10-H]+;107.0849:[C8H10]+H+;109.1003:[C8H10+2H]+H+;121.1:[C9H12]+H+;137.1327:[C10H14+2H]+H+;163.1472:[C12H16+2H]+H+;263.2007:[C17H25O2+H]+H+;297.24:[C18H32O3]+H+;405.3331:[C26H44O3]+H+;406.3329:[C26H44O3+H]+H+ UHFFFAOYSA KQTBMRBMNBEPAZ 279.6327137897044 81.0699_127.9;93.0706_97.9;95.0847_111.9;105.0703_135.9;107.0849_83.9;109.1003_145.9;121.1_79.9;137.1327_89.9;163.1472_101.9;263.2007_91.9;297.24_93.9;405.3331_999.0;406.3329_131.9 13 20 1854 1854_CNP0220153 0.9629556448292879 0.7953728065662206 InChI=1S/C27H46O4/c1-16(15-28)5-8-23(30)17(2)25-24(31)14-22-20-7-6-18-13-19(29)9-11-26(18,3)21(20)10-12-27(22,25)4/h6,16-17,19-25,28-31H,5,7-15H2,1-4H3 1392.0;1320.0;1392.0;1156.0;1056.0;1256.0;1056.0;1592.0;1256.0;1144.0;696.0;696.0;796.0 2 81.0699:[C][C]=[C][C]([C])[C];93.0706:[C]1[C][C][C][C][C]1[C];95.0847:[C][C]=C([C])[C]([C])[C];105.0703:[C]1[C][C][C]C(=[C])[C]1[C];107.0849:[C]1[C][C][C]C(=[C])[C]1[C];109.1003:[C]1[C][C][C]C(=[C])[C]1[C];121.1:[C][C]=C1[C][C][C][C][C]1[C];137.1327:[C]1[C]=[C]C([C])([C])[C]([C][C])[C]1;163.1472:[C]1[C]=C2[C][C][C][C]C2([C])[C]([C])[C]1;263.2007:[C]1[C]=C([C][C][O])[C]([C])[C]2[C][C]C3([C])[C]([C][C]([C]3)[O])[C]12;297.24:[C]([C][C]([C])[C][O])[C]([C]([C])[C]1[C]([C][C]2[C][C][C][C]C21[C])[O])[O];405.3331:[C]1[C]=C([C])C([C])([C][C])[C]2[C][C]C3([C])[C]([C][C]([C]3[C]([C])[C]([C][C][C]([C])[C][O])[O])[O])[C]12;406.3329:[C]1[C]=C([C])C([C])([C][C])[C]2[C][C]C3([C])[C]([C][C]([C]3[C]([C])[C]([C][C][C]([C])[C][O])[O])[O])[C]12 434.33960995199993 CNP0219502 C27H46O4 81.0699:[C6H8]+H+;93.0706:[C7H9]+;95.0847:[C7H10]+H+;105.0703:[C8H10-H]+;107.0849:[C8H10]+H+;109.1003:[C8H10+2H]+H+;121.1:[C9H12]+H+;137.1327:[C10H14+2H]+H+;163.1472:[C12H16+2H]+H+;263.2007:[C17H25O2+H]+H+;297.24:[C18H32O3]+H+;405.3331:[C26H44O3]+H+;406.3329:[C26H44O3+H]+H+ UHFFFAOYSA HJMSZKKOQIZOLJ 279.22405591011545 81.0699_127.9;93.0706_97.9;95.0847_111.9;105.0703_135.9;107.0849_83.9;109.1003_145.9;121.1_79.9;137.1327_89.9;163.1472_101.9;263.2007_91.9;297.24_93.9;405.3331_999.0;406.3329_131.9 13 20 1854 1854_CNP0219502 0.9580893217619173 0.7771395027654342 InChI=1S/C27H46O4/c1-17-7-8-20-19(11-15-26(20,5)29)24(2,3)18(17)9-10-21-25(4)14-13-23(28)31-22(25)12-16-27(21,6)30/h7,18-23,28-30H,8-16H2,1-6H3 1044.0;1156.0;1044.0;1520.0;1244.0;1044.0;1156.0;1044.0;1044.0;1056.0;1492.0;708.0;808.0 2 81.0699:[C][C]=C([C])[C][C];93.0706:[C]1[C][C][C]([C])[C]1[C];95.0847:C([C])(=[C])[C][C]([C])[C];105.0703:[C]([C])[C]1[C][C][C][C]1[C];107.0849:[C][C]=C([C])[C][C]([C])[C];109.1003:[C][C]=C([C])[C][C]([C])[C];121.1:[C]1[C][C]([C][C]1[C])[C]([C])[C];137.1327:[C][C]=C([C])[C]([C][C])[C]([C])[C];163.1472:[C]1[C]=C([C])[C]([C])C([C])([C])[C]([C])[C]1;263.2007:[C]([C][C]C([C])=[C])[C]1C2([C])[C][C][C]O[C]2[C][C]C1([C])[O];297.24:[C]([C][C]C([C])([C])[C])[C]1C2([C])[C][C][C]([O])O[C]2[C][C]C1([C])[O];405.3331:[C]1[C]=C([C])[C]([C][C][C]2C([C])([C][C])[C]([C][C]C2([C])[O])[O])C([C])([C])[C]3[C][C]C([C])([C]13)[O];406.3329:[C]1[C]=C([C])[C]([C][C][C]2C([C])([C][C])[C]([C][C]C2([C])[O])[O])C([C])([C])[C]3[C][C]C([C])([C]13)[O] 434.33960995199993 CNP0167351 C27H46O4 81.0699:[C6H9]+;93.0706:[C7H10-H]+;95.0847:[C7H11]+;105.0703:[C8H11-2H]+;107.0849:[C8H13-2H]+;109.1003:[C8H13]+;121.1:[C9H14-H]+;137.1327:[C10H17]+;163.1472:[C12H19]+;263.2007:[C17H26O2]+H+;297.24:[C18H31O3+H]+H+;405.3331:[C26H44O3]+H+;406.3329:[C26H44O3+H]+H+ UHFFFAOYSA QHUWGQUBUQPIRE 272.8230613100153 81.0699_127.9;93.0706_97.9;95.0847_111.9;105.0703_135.9;107.0849_83.9;109.1003_145.9;121.1_79.9;137.1327_89.9;163.1472_101.9;263.2007_91.9;297.24_93.9;405.3331_999.0;406.3329_131.9 13 20 1854 1854_CNP0167351 0.7367054967657293 0.7733875708704027 InChI=1S/C27H46O4/c1-6-18-22-14-17(28)9-11-27(22,5)21-10-12-26(4)19(15(2)13-16(3)25(30)31)7-8-20(26)23(21)24(18)29/h15-24,28-29H,6-14H2,1-5H3,(H,30,31) 1044.0;696.0;1156.0;796.0;1044.0;1244.0;1044.0;1244.0;1044.0;1044.0;1044.0;1492.0 2 81.0699:[C]1[C][C][C]([C])[C]1;93.0706:[C]1[C][C][C][C][C]1[C];95.0847:[C]1[C][C]C([C])([C])[C]1;107.0849:[C]1[C][C]([C][C])[C]([C])[C]1;109.1003:[C]1[C][C]([C][C])[C]([C])[C]1;121.1:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;137.1327:[C]1[C][C]([C][C])C([C])([C][C])[C]1;163.1472:[C]1[C][C]([C][C])C2([C])[C][C][C][C][C]12;263.2007:[C]1[C][C]([C][C]2[C]([C])[C]([C]3[C][C]([C])[C][C][C]3C12[C])[O])[O];297.24:[C]([C])[C][C]([C][C]([C])C([C])([C])[C]([C])[C]([C])[C][C]([C])C(=O)[O])[O];405.3331:[C]([C])[C]1[C]([C])C([C])([C][C])[C]2[C][C]C3([C])[C]([C][C][C]3[C]2[C]1[O])[C]([C])[C][C]([C])C(=O)[O];406.3329:[C]([C])[C]1[C]([C])C([C])([C][C])[C]2[C][C]C3([C])[C]([C][C][C]3[C]2[C]1[O])[C]([C])[C][C]([C])C(=O)[O] 434.33960995199993 CNP0079994 C27H46O4 81.0699:[C6H9]+;93.0706:[C7H10-H]+;95.0847:[C7H11]+;107.0849:[C8H13-2H]+;109.1003:[C8H13]+;121.1:[C9H15-2H]+;137.1327:[C10H17]+;163.1472:[C12H19]+;263.2007:[C17H27O2]+;297.24:[C18H31O3+H]+H+;405.3331:[C26H44O3]+H+;406.3329:[C26H44O3+H]+H+ UHFFFAOYSA HSINOMROUCMIEA 271.50590584206304 81.0699_127.9;93.0706_97.9;95.0847_111.9;107.0849_83.9;109.1003_145.9;121.1_79.9;137.1327_89.9;163.1472_101.9;263.2007_91.9;297.24_93.9;405.3331_999.0;406.3329_131.9 12 20 1854 1854_CNP0079994 0.7940377832343289 0.7718531774631578 InChI=1S/C27H46O4/c1-16(2)6-5-7-20(25(30)31)24-23(29)15-22-19-9-8-17-14-18(28)10-12-26(17,3)21(19)11-13-27(22,24)4/h16-24,28-29H,5-15H2,1-4H3,(H,30,31) 1492.0;696.0;1156.0;796.0;896.0;1156.0;1044.0;1156.0;1392.0;1056.0;1044.0;1492.0 2 81.0699:[C][C][C][C]([C])[C];93.0706:[C]1[C][C][C][C][C]1[C];95.0847:[C]([C][C][C])[C]([C])[C];107.0849:[C]1[C][C][C][C]([C])[C]1[C];109.1003:[C]([C][C][C][C])[C]([C])[C];121.1:[C][C][C]1[C][C][C][C][C]1[C];137.1327:[C]1[C][C]C([C])([C])[C]([C][C])[C]1;163.1472:[C]1[C][C]2[C][C][C][C]C2([C])[C]([C])[C]1;263.2007:[C]1[C][C]([C][C]C1([C])[C]2[C][C]C3([C])[C]([C][C]([C]3)[O])[C]2)[O];297.24:[C]([C][C][C]([C]1[C]([C][C]([C][C])C1([C])[C][C])[O])C(=O)[O])[C]([C])[C];405.3331:[C]([C][C][C]([C]1[C]([C][C]2[C]3[C][C][C]([C])C([C])([C][C])[C]3[C][C]C21[C])[O])C(=O)[O])[C]([C])[C];406.3329:[C]([C][C][C]([C]1[C]([C][C]2[C]3[C][C][C]([C])C([C])([C][C])[C]3[C][C]C21[C])[O])C(=O)[O])[C]([C])[C] 434.33960995199993 CNP0135293 C27H46O4 81.0699:[C6H10-H]+;93.0706:[C7H10-H]+;95.0847:[C7H13-2H]+;107.0849:[C8H12-H]+;109.1003:[C8H13]+;121.1:[C9H14-H]+;137.1327:[C10H16]+H+;163.1472:[C12H18]+H+;263.2007:[C17H27O2]+;297.24:[C18H31O3+H]+H+;405.3331:[C26H44O3]+H+;406.3329:[C26H44O3+H]+H+ UHFFFAOYSA RFFGURXMMBLWTB 270.967240769539 81.0699_127.9;93.0706_97.9;95.0847_111.9;107.0849_83.9;109.1003_145.9;121.1_79.9;137.1327_89.9;163.1472_101.9;263.2007_91.9;297.24_93.9;405.3331_999.0;406.3329_131.9 12 20 1854 1854_CNP0135293 0.7758364732974573 0.7712002709257701 InChI=1S/C27H46O4/c1-16(15-28)7-12-27(30)17(2)24-23(31-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28-30H,5-15H2,1-4H3 1492.0;696.0;1156.0;796.0;1056.0;1156.0;1056.0;1156.0;1392.0;1056.0;1044.0;1492.0 2 81.0699:[C][C][C][C]([C])[C];93.0706:[C]1[C][C][C][C][C]1[C];95.0847:[C]1[C][C][C][C][C]1[C];107.0849:[C]1[C][C][C][C]([C])[C]1[C];109.1003:[C]1[C][C][C][C]([C])[C]1[C];121.1:[C][C][C]1[C][C][C][C][C]1[C];137.1327:[C]1[C][C]C([C])([C])[C]([C][C])[C]1;163.1472:[C]1[C][C]2[C][C][C][C]C2([C])[C]([C])[C]1;263.2007:[C]([C])[C]1[C][C][C]C2([C])[C]1[C][C]3[C]2[C]([C])C([C][C])([O])O3;297.24:[C]([C])C1([C])[C]([C][C]2[C]1[C]([C])C([C][C][C]([C])[C][O])([O])O2)[C][C];405.3331:[C]1[C][C]([C])C([C])([C][C])[C]2[C][C]C3([C])[C]([C][C]4[C]3[C]([C])C([C][C][C]([C])[C][O])([O])O4)[C]12;406.3329:[C]1[C][C]([C])C([C])([C][C])[C]2[C][C]C3([C])[C]([C][C]4[C]3[C]([C])C([C][C][C]([C])[C][O])([O])O4)[C]12 434.339609952 CNP0160485 C27H46O4 81.0699:[C6H10-H]+;93.0706:[C7H10-H]+;95.0847:[C7H10]+H+;107.0849:[C8H12-H]+;109.1003:[C8H12]+H+;121.1:[C9H14-H]+;137.1327:[C10H16]+H+;163.1472:[C12H18]+H+;263.2007:[C17H27O2]+;297.24:[C18H31O3+H]+H+;405.3331:[C26H44O3]+H+;406.3329:[C26H44O3+H]+H+ UHFFFAOYSA BLAWZIKKZHLPBD 270.7380310077838 81.0699_127.9;93.0706_97.9;95.0847_111.9;107.0849_83.9;109.1003_145.9;121.1_79.9;137.1327_89.9;163.1472_101.9;263.2007_91.9;297.24_93.9;405.3331_999.0;406.3329_131.9 12 20 1854 1854_CNP0160485 0.7148556097654324 0.7706917187318166 InChI=1S/C27H46O4/c1-16(2)7-6-8-17(3)20-9-10-21-19-14-24(30)27(31)15-18(28)13-23(29)26(27,5)22(19)11-12-25(20,21)4/h16-22,24,28,30-31H,6-15H2,1-5H3 1044.0;696.0;1244.0;696.0;1044.0;1244.0;1044.0;1244.0;1044.0;1044.0;696.0;1044.0 2 81.0699:[C]1[C][C][C]([C])[C]1;93.0706:[C]1[C][C]C([C])([C])[C]1;95.0847:[C]1[C][C]C([C])([C])[C]1;107.0849:[C]1[C][C]([C][C])[C]([C])[C]1;109.1003:[C]1[C][C]([C][C])[C]([C])[C]1;121.1:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;137.1327:[C]([C])[C]([C])[C]1[C][C][C][C]1[C];163.1472:[C]1[C][C]([C][C])C2([C])[C][C][C][C][C]12;213.0996:[C]1([C]C(C2([C])[C][C][C][C](C2([C]1)[O])[O])=O)[O];263.2007:[C]1[C][C]([C][C])C2([C])[C][C][C]3[C]([C][C]([C]([C]3[C])[O])[O])[C]12;405.3331:[C]([C][C][C]([C])[C]1[C][C][C]2[C]3[C][C](C([C])(C([C])([C]3[C][C]C12[C])C([C])=O)[O])[O])[C]([C])[C];406.3329:[C]([C][C][C]([C])[C]1[C][C][C]2[C]3[C][C](C([C][C]([C])[O])([C]([C])[C]3[C][C]C12[C])[O])[O])[C]([C])[C] 434.339609952 CNP0138241 C27H46O4 81.0699:[C6H9]+;93.0706:[C7H11-2H]+;95.0847:[C7H11]+;107.0849:[C8H13-2H]+;109.1003:[C8H13]+;121.1:[C9H15-2H]+;137.1327:[C10H17]+;163.1472:[C12H19]+;213.0996:[C11H16O4]+H+;263.2007:[C17H27O2]+;405.3331:[C26H44O3]+H+;406.3329:[C26H46O3]+ UHFFFAOYSA NGKGCAWHVVDTNN 270.5594983686674 81.0699_127.9;93.0706_97.9;95.0847_111.9;107.0849_83.9;109.1003_145.9;121.1_79.9;137.1327_89.9;163.1472_101.9;213.0996_89.9;263.2007_91.9;405.3331_999.0;406.3329_131.9 12 20 1854 1854_CNP0138241 0.7934993001496752 0.7706681392948374 InChI=1S/C27H46O4/c1-16(5-4-6-17-14-31-15-17)20-7-8-21-25-22(13-24(30)27(20,21)3)26(2)10-9-19(28)11-18(26)12-23(25)29/h16-25,28-30H,4-15H2,1-3H3 1044.0;696.0;1156.0;796.0;1056.0;1156.0;1044.0;1244.0;1044.0;1492.0;1044.0;1492.0 2 81.0699:[C]1[C][C][C]([C])[C]1;93.0706:[C]1[C][C][C][C][C]1[C];95.0847:[C]1[C][C][C][C][C]1[C];107.0849:[C]1[C][C][C][C]([C])[C]1[C];109.1003:[C]1[C][C]([C][C])[C]([C])[C]1;121.1:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;137.1327:[C]([C])[C]([C])[C]1[C][C][C][C]1[C];163.1472:[C]([C][C][C])[C]([C])[C]1[C][C][C][C]1[C];263.2007:[C]([C][C][C]1[C]O[C]1)[C][C]2[C][C][C]3[C][C][C][C](C23[C])[O];297.24:[C]([C][C][C]1[C]O[C]1)[C]([C])[C]([C])C([C])([C]([C])[C][C]([C])[O])[C][O];405.3331:[C]([C][C][C]1[C]O[C]1)[C]([C])[C]2[C][C][C]3[C]4[C]([C][C](C23[C])[O])C([C])([C][C])[C]([C])[C][C]4[O];406.3329:[C]([C][C][C]1[C]O[C]1)[C]([C])[C]2[C][C][C]3[C]4[C]([C][C](C23[C])[O])C([C])([C][C])[C]([C])[C][C]4[O] 434.33960995199993 CNP0301708 C27H46O4 81.0699:[C6H9]+;93.0706:[C7H10-H]+;95.0847:[C7H10]+H+;107.0849:[C8H12-H]+;109.1003:[C8H13]+;121.1:[C9H15-2H]+;137.1327:[C10H17]+;163.1472:[C12H20-H]+;263.2007:[C17H27O2]+;297.24:[C18H31O3+H]+H+;405.3331:[C26H44O3]+H+;406.3329:[C26H44O3+H]+H+ UHFFFAOYSA UHVWHYLAKWRVGN 270.5512205573378 81.0699_127.9;93.0706_97.9;95.0847_111.9;107.0849_83.9;109.1003_145.9;121.1_79.9;137.1327_89.9;163.1472_101.9;263.2007_91.9;297.24_93.9;405.3331_999.0;406.3329_131.9 12 20 1854 1854_CNP0301708 0.7433635268561893 0.7688804113078255 InChI=1S/C27H46O4/c1-16(2)7-6-8-17(3)20-9-10-21-19-14-24(30)27(31)15-18(28)13-23(29)26(27,5)22(19)11-12-25(20,21)4/h16-23,28-29,31H,6-15H2,1-5H3 1044.0;696.0;1244.0;696.0;1044.0;1244.0;1044.0;1244.0;1044.0;1044.0;696.0;1144.0 2 81.0699:[C]1[C][C][C]([C])[C]1;93.0706:[C]1[C][C]C([C])([C])[C]1;95.0847:[C]1[C][C]C([C])([C])[C]1;107.0849:[C]1[C][C]([C][C])[C]([C])[C]1;109.1003:[C]1[C][C]([C][C])[C]([C])[C]1;121.1:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;137.1327:[C]([C])[C]([C])[C]1[C][C][C][C]1[C];163.1472:[C]1[C][C]([C][C])C2([C])[C][C][C][C][C]12;213.0996:[C]1([C][C](C2([C])[C][C][C]C(C2([C]1)[O])=O)[O])[O];263.2007:[C]1[C][C]([C][C])C2([C])[C][C][C]3[C]([C]C([C]([C]3[C])[O])=O)[C]12;405.3331:[C]([C][C][C]([C])[C]1[C][C][C]2[C]3[C]C(C([C])(C([C])([C]3[C][C]C12[C])[C]([C])[O])[O])=O)[C]([C])[C];406.3329:[C]([C][C][C]([C])[C]1[C][C][C]2[C]([C])[C]([C][C]C12[C])C3([C])[C]([C][C]([C][C]3[O])[O])[O])[C]([C])[C] 434.33960995199993 CNP0418038 C27H46O4 81.0699:[C6H9]+;93.0706:[C7H11-2H]+;95.0847:[C7H11]+;107.0849:[C8H13-2H]+;109.1003:[C8H13]+;121.1:[C9H15-2H]+;137.1327:[C10H17]+;163.1472:[C12H19]+;213.0996:[C11H16O4]+H+;263.2007:[C17H25O2+H]+H+;405.3331:[C26H44O3]+H+;406.3329:[C26H46O3]+ UHFFFAOYSA SJBPBUGDAAYBRC 269.9236196948535 81.0699_127.9;93.0706_97.9;95.0847_111.9;107.0849_83.9;109.1003_145.9;121.1_79.9;137.1327_89.9;163.1472_101.9;213.0996_89.9;263.2007_91.9;405.3331_999.0;406.3329_131.9 12 20 1854 1854_CNP0418038 0.7777305726803789 0.7683306181875087 InChI=1S/C27H46O4/c1-17(7-6-12-24(2,3)30)20-8-9-21-19-15-23(29)27(31)16-18(28)10-14-26(27,5)22(19)11-13-25(20,21)4/h17-18,20-21,23,28-31H,6-16H2,1-5H3 908.0;696.0;1244.0;796.0;1044.0;1244.0;908.0;1244.0;1044.0;1144.0;1144.0;1756.0 2 81.0699:[C][C][C][C]([C])[C];93.0706:[C]1[C][C]C([C])([C])[C]1;95.0847:[C]1[C][C]C([C])([C])[C]1;107.0849:[C]1[C][C]([C][C])[C]([C])[C]1;109.1003:[C]([C][C][C]([C])[C])[C][C];121.1:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;137.1327:[C]1[C][C]([C]([C])[C])C([C])([C])[C]1;163.1472:[C]1[C][C]([C][C])C2([C])[C][C][C]=[C][C]12;263.2007:[C]1[C][C]([C][C])C2([C])[C][C]C3=C([C][C]([C]([C]3[C])[O])[O])[C]12;297.24:[C]([C][C]C([C])([C])[O])[C]([C])[C]1[C][C][C]([C][C][C]([C][O])[O])[C]1[C];405.3331:[C]([C][C]C([C])([C])[O])[C]([C])[C]1[C][C][C]2C=3[C][C](C([C])(C([C])([C][C])C3[C][C]C12[C])[O])[O];406.3329:[C]([C][C]C([C])([C])[O])[C]([C])[C]1[C][C][C]2C=3[C][C](C([C])(C([C])([C][C])C3[C][C]C12[C])[O])[O] 434.33960995199993 CNP0370768 C27H46O4 81.0699:[C6H11-2H]+;93.0706:[C7H11-2H]+;95.0847:[C7H11]+;107.0849:[C8H13-2H]+;109.1003:[C8H15-2H]+;121.1:[C9H15-2H]+;137.1327:[C10H17]+;163.1472:[C12H17+H]+H+;263.2007:[C17H25O2+H]+H+;297.24:[C18H31O3+H]+H+;405.3331:[C26H44O3]+H+;406.3329:[C26H44O3+H]+H+ UHFFFAOYSA OKHIHQSRFVSUFP 269.7306089913206 81.0699_127.9;93.0706_97.9;95.0847_111.9;107.0849_83.9;109.1003_145.9;121.1_79.9;137.1327_89.9;163.1472_101.9;263.2007_91.9;297.24_93.9;405.3331_999.0;406.3329_131.9 12 20 1854 1854_CNP0370768 0.9405476394843651 0.7625472129062814 InChI=1S/C27H46O4/c1-16(2)7-6-8-17(3)20-9-10-21-19-14-24(30)27(31)15-18(28)13-23(29)26(27,5)22(19)11-12-25(20,21)4/h7,17-24,28-31H,6,8-15H2,1-5H3 1044.0;696.0;1244.0;796.0;796.0;1244.0;1044.0;1244.0;796.0;1044.0;796.0;1044.0 2 81.0699:[C]1[C][C][C]([C])[C]1;93.0706:[C]1[C][C]C([C])([C])[C]1;95.0847:[C]([C][C][C][C])=[C][C];107.0849:[C]([C][C][C]([C])[C])=[C][C];109.1003:[C]([C][C][C]([C])[C])=[C][C];121.1:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;137.1327:[C]([C][C][C]([C])[C][C])=C([C])[C];163.1472:[C]1[C][C]([C][C])C2([C])[C][C][C][C][C]12;213.0996:[C]1([C][C](C2([C])[C][C][C][C](C2([C]1)[O])[O])[O])[O];263.2007:[C]1[C][C]([C][C])C2([C])[C][C][C]3[C]([C][C]([C]([C]3[C])[O])[O])[C]12;405.3331:[C]([C][C][C]([C])[C]1[C][C][C]2[C]3[C][C](C([C])(C([C])([C]3[C][C]C12[C])[C]([C])[O])[O])[O])=C([C])[C];406.3329:[C]([C][C][C]([C])[C]1[C][C][C]2[C]3[C][C](C([C])(C([C])([C]3[C][C]C12[C])[C]([C])[O])[O])[O])=C([C])[C] 434.33960995199993 CNP0128325 C27H46O4 81.0699:[C6H9]+;93.0706:[C7H11-2H]+;95.0847:[C7H12-H]+;107.0849:[C8H13-2H]+;109.1003:[C8H13]+;121.1:[C9H15-2H]+;137.1327:[C10H18-H]+;163.1472:[C12H19]+;213.0996:[C11H18O4-H]+;263.2007:[C17H27O2]+;405.3331:[C26H44O3]+H+;406.3329:[C26H44O3+H]+H+ UHFFFAOYSA WHCOCCNOFIUMOT 267.7002832544275 81.0699_127.9;93.0706_97.9;95.0847_111.9;107.0849_83.9;109.1003_145.9;121.1_79.9;137.1327_89.9;163.1472_101.9;213.0996_89.9;263.2007_91.9;405.3331_999.0;406.3329_131.9 12 20 1854 1854_CNP0128325 1.0 0.7625472129062814 InChI=1S/C27H46O4/c1-16(2)7-6-8-17(3)19-9-10-20-22-21(12-13-25(19,20)4)26(5)14-11-18(28)15-27(26,31)24(30)23(22)29/h6,8,16-24,28-31H,7,9-15H2,1-5H3 1044.0;696.0;1244.0;796.0;796.0;1244.0;1044.0;1244.0;796.0;1044.0;796.0;1044.0 2 81.0699:[C](=[C])[C]([C])[C][C];93.0706:[C](=[C])[C]([C])[C][C][C];95.0847:[C]([C]=[C][C][C])[C][C];107.0849:[C]([C]=[C][C]([C])[C])[C][C];109.1003:[C]([C]=[C][C]([C])[C])[C][C];121.1:[C]([C]=[C][C]([C])[C][C])[C][C];137.1327:[C]([C]=[C][C]([C])[C][C])[C]([C])[C];163.1472:[C](=[C])[C]([C])[C]1[C][C][C]C1([C])[C][C];213.0996:[C]1[C][C]([C]C2([C]([C]([C][C]C12[C])[O])[O])[O])[O];263.2007:[C][C]=[C][C]([C])[C]1[C][C][C]2[C]([C][C][C]C12[C])[C]([C][O])[O];405.3331:[C]([C]=[C][C]([C])[C]1[C][C][C]2[C]3[C]([C][C]C12[C])C([C])([C][C])C([C])([C]([C]3[O])[O])[O])[C]([C])[C];406.3329:[C]([C]=[C][C]([C])[C]1[C][C][C]2[C]3[C]([C][C]C12[C])C([C])([C][C])C([C])([C]([C]3[O])[O])[O])[C]([C])[C] 434.33960995199993 CNP0428039 C27H46O4 81.0699:[C6H9]+;93.0706:[C7H11-2H]+;95.0847:[C7H12-H]+;107.0849:[C8H13-2H]+;109.1003:[C8H13]+;121.1:[C9H15-2H]+;137.1327:[C10H18-H]+;163.1472:[C12H19]+;213.0996:[C11H18O4-H]+;263.2007:[C17H27O2]+;405.3331:[C26H44O3]+H+;406.3329:[C26H44O3+H]+H+ UHFFFAOYSA CQBAYOLDCHPOLB 267.7002832544275 81.0699_127.9;93.0706_97.9;95.0847_111.9;107.0849_83.9;109.1003_145.9;121.1_79.9;137.1327_89.9;163.1472_101.9;213.0996_89.9;263.2007_91.9;405.3331_999.0;406.3329_131.9 12 20 1854 1854_CNP0428039 1.0 0.7625472129062814 InChI=1S/C27H46O4/c1-16(2)7-6-8-17(3)20-9-10-21-19-14-24(30)27(31)15-18(28)13-23(29)26(27,5)22(19)11-12-25(20,21)4/h6,8,16-24,28-31H,7,9-15H2,1-5H3 1044.0;696.0;1244.0;796.0;796.0;1244.0;1044.0;1244.0;796.0;1044.0;796.0;1044.0 2 81.0699:[C](=[C])[C]([C])[C][C];93.0706:[C](=[C])[C]([C])[C][C][C];95.0847:[C]([C]=[C][C][C])[C][C];107.0849:[C]([C]=[C][C]([C])[C])[C][C];109.1003:[C]([C]=[C][C]([C])[C])[C][C];121.1:[C]([C]=[C][C]([C])[C][C])[C][C];137.1327:[C]([C]=[C][C]([C])[C][C])[C]([C])[C];163.1472:[C](=[C])[C]([C])[C]1[C][C][C]C1([C])[C][C];213.0996:[C]1([C][C](C2([C])[C][C][C][C](C2([C]1)[O])[O])[O])[O];263.2007:[C]1[C][C]([C][C])C2([C])[C][C][C]3[C]([C][C]([C]([C]3[C])[O])[O])[C]12;405.3331:[C]([C]=[C][C]([C])[C]1[C][C][C]2[C]3[C][C](C([C])(C([C])([C]3[C][C]C12[C])[C]([C])[O])[O])[O])[C]([C])[C];406.3329:[C]([C]=[C][C]([C])[C]1[C][C][C]2[C]3[C][C](C([C])(C([C])([C]3[C][C]C12[C])[C]([C])[O])[O])[O])[C]([C])[C] 434.33960995199993 CNP0431513 C27H46O4 81.0699:[C6H9]+;93.0706:[C7H11-2H]+;95.0847:[C7H12-H]+;107.0849:[C8H13-2H]+;109.1003:[C8H13]+;121.1:[C9H15-2H]+;137.1327:[C10H18-H]+;163.1472:[C12H19]+;213.0996:[C11H18O4-H]+;263.2007:[C17H27O2]+;405.3331:[C26H44O3]+H+;406.3329:[C26H44O3+H]+H+ UHFFFAOYSA MJNZDOFSKGXVJU 267.7002832544275 81.0699_127.9;93.0706_97.9;95.0847_111.9;107.0849_83.9;109.1003_145.9;121.1_79.9;137.1327_89.9;163.1472_101.9;213.0996_89.9;263.2007_91.9;405.3331_999.0;406.3329_131.9 12 20 1854 1854_CNP0431513 1.0 0.7604280893339316 InChI=1S/C27H46O4/c1-16(2)7-6-8-17(3)19-9-10-20-24(19,4)13-12-21-25(5)14-11-18(28)15-26(25,30)22(29)23-27(20,21)31-23/h16-23,28-30H,6-15H2,1-5H3 1044.0;696.0;1244.0;796.0;1044.0;1244.0;1044.0;1244.0;1044.0;1244.0;696.0;1044.0 2 81.0699:[C]1[C][C][C]([C])[C]1;93.0706:[C]1[C][C]C([C])([C])[C]1;95.0847:[C]1[C][C]C([C])([C])[C]1;107.0849:[C]1[C][C]([C][C])[C]([C])[C]1;109.1003:[C]1[C][C]([C][C])[C]([C])[C]1;121.1:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;137.1327:[C]([C])[C]([C])[C]1[C][C][C][C]1[C];163.1472:[C]([C])[C]([C])[C]1[C][C][C]C1([C])[C][C];213.0996:[C]1[C][C]([C]C2([C]([C]3[C]([C]C12[C])O3)[O])[O])[O];263.2007:[C][C][C][C]([C])[C]1[C][C][C]2C1([C])[C][C][C]C23[C]([C][O])O3;405.3331:[C]([C][C][C]([C])[C]1[C][C][C]2C1([C])[C][C][C]3C([C])([C][C])C([C])([C]([C]4C23O4)[O])[O])[C]([C])[C];406.3329:[C]([C][C][C]([C])[C]1[C][C][C]2C1([C])[C][C][C]3C([C])([C][C])C([C])([C]([C]4C23O4)[O])[O])[C]([C])[C] 434.33960995199993 CNP0017691 C27H46O4 81.0699:[C6H9]+;93.0706:[C7H11-2H]+;95.0847:[C7H11]+;107.0849:[C8H13-2H]+;109.1003:[C8H13]+;121.1:[C9H15-2H]+;137.1327:[C10H17]+;163.1472:[C12H21-2H]+;213.0996:[C11H16O4]+H+;263.2007:[C17H27O2]+;405.3331:[C26H44O3]+H+;406.3329:[C26H44O3+H]+H+ UHFFFAOYSA DBJWGAREGVFGBK 266.95634245841165 81.0699_127.9;93.0706_97.9;95.0847_111.9;107.0849_83.9;109.1003_145.9;121.1_79.9;137.1327_89.9;163.1472_101.9;213.0996_89.9;263.2007_91.9;405.3331_999.0;406.3329_131.9 12 20 1854 1854_CNP0017691 0.7305824727801374 0.7604280893339316 InChI=1S/C27H46O4/c1-17(2)7-6-8-18(3)20-9-10-21-22-15-23(29)27(31)16-19(28)11-12-25(27,5)26(22,30)14-13-24(20,21)4/h15,17-21,23,28-31H,6-14,16H2,1-5H3 1044.0;696.0;1244.0;796.0;1044.0;1244.0;1044.0;1244.0;1044.0;1244.0;696.0;1044.0 2 81.0699:[C]1[C][C][C]([C])[C]1;93.0706:[C]1[C][C]C([C])([C])[C]1;95.0847:[C]1[C][C]C([C])([C])[C]1;107.0849:[C]1[C][C]([C][C])[C]([C])[C]1;109.1003:[C]1[C][C]([C][C])[C]([C])[C]1;121.1:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;137.1327:[C]([C])[C]([C])[C]1[C][C][C][C]1[C];163.1472:[C]([C])[C]([C])[C]1[C][C][C]C1([C])[C][C];213.0996:[C]1[C][C]([C]C2([C]([C]=[C][C](C12[C])[O])[O])[O])[O];263.2007:[C][C][C][C]([C])[C]1[C][C][C]2C(=[C][C][O])[C]([C][C]C12[C])[O];405.3331:[C]([C][C][C]([C])[C]1[C][C][C]2C3=[C][C](C([C])(C([C])([C][C])C3([C][C]C12[C])[O])[O])[O])[C]([C])[C];406.3329:[C]([C][C][C]([C])[C]1[C][C][C]2C3=[C][C](C([C])(C([C])([C][C])C3([C][C]C12[C])[O])[O])[O])[C]([C])[C] 434.33960995199993 CNP0290115 C27H46O4 81.0699:[C6H9]+;93.0706:[C7H11-2H]+;95.0847:[C7H11]+;107.0849:[C8H13-2H]+;109.1003:[C8H13]+;121.1:[C9H15-2H]+;137.1327:[C10H17]+;163.1472:[C12H21-2H]+;213.0996:[C11H16O4]+H+;263.2007:[C17H27O2]+;405.3331:[C26H44O3]+H+;406.3329:[C26H44O3+H]+H+ UHFFFAOYSA GOMPWPOKPPQMCD 266.95634245841165 81.0699_127.9;93.0706_97.9;95.0847_111.9;107.0849_83.9;109.1003_145.9;121.1_79.9;137.1327_89.9;163.1472_101.9;213.0996_89.9;263.2007_91.9;405.3331_999.0;406.3329_131.9 12 20 1854 1854_CNP0290115 0.8943262130432192 0.7591611693166733 InChI=1S/C27H46O4/c1-15(2)22(29)7-6-16(3)20-14-24(31)25-18-13-23(30)21-12-17(28)8-10-26(21,4)19(18)9-11-27(20,25)5/h6-7,15-25,28-31H,8-14H2,1-5H3 708.0;696.0;1056.0;796.0;1156.0;908.0;708.0;1156.0;1056.0;1044.0;1492.0 2 81.0699:[C](=[C])[C][C]([C])[C];93.0706:[C]1[C][C][C][C][C]1[C];95.0847:[C]1[C][C][C][C][C]1[C];107.0849:[C](=[C][C][C])[C][C]([C])[C];109.1003:[C](=[C][C][C])[C][C]([C])[C];121.1:[C](=[C][C]([C])[C])[C][C]([C])[C];137.1327:[C](=[C][C]([C])[C][C])[C][C]([C])[C];263.2007:[C](=[C][C]([C])[C]1[C][C]([C]2[C][C][C][C]C12[C])[O])[C]([C][C])[O];297.24:[C](=[C][C]([C])[C]1[C][C]([C]([C][C][C][O])C1([C])[C])[O])[C]([C]([C])[C])[O];405.3331:[C](=[C][C]([C])[C]1[C][C]([C]2[C]3[C][C]([C]([C])C([C])([C][C])[C]3[C][C]C12[C])[O])[O])[C]([C]([C])[C])[O];406.3329:[C](=[C][C]([C])[C]1[C][C]([C]2[C]3[C][C]([C]([C])C([C])([C][C])[C]3[C][C]C12[C])[O])[O])[C]([C]([C])[C])[O] 434.339609952 CNP0239271 C27H46O4 81.0699:[C6H9]+;93.0706:[C7H9]+;95.0847:[C7H9+H]+H+;107.0849:[C8H13-2H]+;109.1003:[C8H13]+;121.1:[C9H14-H]+;137.1327:[C10H16]+H+;263.2007:[C17H27O2]+;297.24:[C18H31O3+H]+H+;405.3331:[C26H44O3]+H+;406.3329:[C26H44O3+H]+H+ UHFFFAOYSA PNJDDNGAXOYFJN 266.51157675506835 81.0699_127.9;93.0706_97.9;95.0847_111.9;107.0849_83.9;109.1003_145.9;121.1_79.9;137.1327_89.9;263.2007_91.9;297.24_93.9;405.3331_999.0;406.3329_131.9 11 20 1854 1854_CNP0239271 0.9697662595666541 0.7586304839641962 InChI=1S/C27H46O4/c1-16(2)7-6-8-17(3)20-9-10-21-19-13-23(30)27(31)14-18(28)11-12-26(27,5)24(19)22(29)15-25(20,21)4/h6,8,16-24,28-31H,7,9-15H2,1-5H3 1044.0;696.0;1244.0;796.0;796.0;1244.0;1044.0;1244.0;796.0;1044.0;1044.0;1044.0 2 81.0699:[C](=[C])[C]([C])[C][C];93.0706:[C](=[C])[C]([C])[C][C][C];95.0847:[C]([C]=[C][C][C])[C][C];107.0849:[C]([C]=[C][C]([C])[C])[C][C];109.1003:[C]([C]=[C][C]([C])[C])[C][C];121.1:[C]1[C][C]([C][C])C([C])([C])[C]1;137.1327:[C]([C]=[C][C]([C])[C][C])[C]([C])[C];163.1472:[C][C]=[C][C]([C])[C]1[C][C][C]C1([C])[C];213.0996:[C]1[C][C]([C]C2([C]([C][C][C]([C][O])[C]12)[O])[O])[O];263.2007:[C][C]=[C][C]([C])[C]1[C][C][C]2[C]([C][C][O])[C][C]([C]C12[C])[O];405.3331:[C]([C]=[C][C]([C])[C]1[C][C][C]2[C]3[C][C](C([C])(C([C])([C][C])[C]3[C]([C]C12[C])[O])[O])[O])[C]([C])[C];406.3329:[C]([C]=[C][C]([C])[C]1[C][C][C]2[C]3[C][C](C([C])(C([C])([C][C])[C]3[C]([C]C12[C])[O])[O])[O])[C]([C])[C] 434.33960995199993 CNP0180736 C27H46O4 81.0699:[C6H9]+;93.0706:[C7H11-2H]+;95.0847:[C7H12-H]+;107.0849:[C8H13-2H]+;109.1003:[C8H13]+;121.1:[C9H15-2H]+;137.1327:[C10H18-H]+;163.1472:[C12H19]+;213.0996:[C11H17O4]+;263.2007:[C17H27O2]+;405.3331:[C26H44O3]+H+;406.3329:[C26H44O3+H]+H+ UHFFFAOYSA GBASRNPKZKITEM 266.325274036007 81.0699_127.9;93.0706_97.9;95.0847_111.9;107.0849_83.9;109.1003_145.9;121.1_79.9;137.1327_89.9;163.1472_101.9;213.0996_89.9;263.2007_91.9;405.3331_999.0;406.3329_131.9 12 20 1854 1854_CNP0180736 0.9999782554323876 0.7586304839641962 InChI=1S/C27H46O4/c1-16(2)7-6-8-17(3)20-9-10-21-19-13-23(30)27(31)14-18(28)11-12-26(27,5)24(19)22(29)15-25(20,21)4/h6-7,16-24,28-31H,8-15H2,1-5H3 1044.0;696.0;1244.0;796.0;796.0;1244.0;1044.0;1244.0;796.0;1044.0;1044.0;1044.0 2 81.0699:[C]=[C][C][C]([C])[C];93.0706:[C]1[C][C]C([C])([C])[C]1;95.0847:[C](=[C][C][C][C])[C][C];107.0849:[C](=[C][C][C]([C])[C])[C][C];109.1003:[C](=[C][C][C]([C])[C])[C][C];121.1:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;137.1327:[C](=[C][C][C]([C])[C][C])[C]([C])[C];163.1472:[C]=[C][C][C]([C])[C]1[C][C][C]C1([C])[C];213.0996:[C]1[C][C]([C]C2([C]([C][C][C]([C][O])[C]12)[O])[O])[O];263.2007:[C]=[C][C][C]([C])[C]1[C][C][C]2[C]([C][C][O])[C][C]([C]C12[C])[O];405.3331:[C](=[C][C][C]([C])[C]1[C][C][C]2[C]3[C][C](C([C])(C([C])([C][C])[C]3[C]([C]C12[C])[O])[O])[O])[C]([C])[C];406.3329:[C](=[C][C][C]([C])[C]1[C][C][C]2[C]3[C][C](C([C])(C([C])([C][C])[C]3[C]([C]C12[C])[O])[O])[O])[C]([C])[C] 434.33960995199993 CNP0431650 C27H46O4 81.0699:[C6H9]+;93.0706:[C7H11-2H]+;95.0847:[C7H12-H]+;107.0849:[C8H13-2H]+;109.1003:[C8H13]+;121.1:[C9H15-2H]+;137.1327:[C10H18-H]+;163.1472:[C12H19]+;213.0996:[C11H17O4]+;263.2007:[C17H27O2]+;405.3331:[C26H44O3]+H+;406.3329:[C26H44O3+H]+H+ UHFFFAOYSA MRPNRJGKFQKVLM 266.325274036007 81.0699_127.9;93.0706_97.9;95.0847_111.9;107.0849_83.9;109.1003_145.9;121.1_79.9;137.1327_89.9;163.1472_101.9;213.0996_89.9;263.2007_91.9;405.3331_999.0;406.3329_131.9 12 20 1854 1854_CNP0431650 0.9987086742771182 0.7547829912824283 InChI=1S/C27H46O4/c1-17(2)6-5-7-18(3)21-8-9-22-24-23(30)15-19-14-20(29)10-11-26(19,16-28)27(24,31)13-12-25(21,22)4/h15,17-18,20-24,28-31H,5-14,16H2,1-4H3 1044.0;696.0;1244.0;796.0;1044.0;1244.0;1044.0;1244.0;1044.0;1244.0;696.0;1408.0 2 81.0699:[C]1[C][C][C]([C])[C]1;93.0706:[C]1[C][C]C([C])([C])[C]1;95.0847:[C]1[C][C]C([C])([C])[C]1;107.0849:[C]1[C][C]([C][C])[C]([C])[C]1;109.1003:[C]1[C][C]([C][C])[C]([C])[C]1;121.1:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;137.1327:[C]([C])[C]([C])[C]1[C][C][C][C]1[C];163.1472:[C]([C])[C]([C])[C]1[C][C][C]C1([C])[C][C];213.0996:[C]1[C][C]([C]C2=[C][C]([C][C](C12[C][O])[O])[O])[O];263.2007:[C][C][C][C]([C])[C]1[C][C][C]2[C]([C]([C])[O])[C]([C][C]C12[C])[O];405.3331:[C]([C][C][C]([C])[C]1[C][C][C]2[C]3[C]([C]=C([C])C([C][C])([C][O])C3([C][C]C12[C])[O])[O])[C]([C])[C];406.3329:[C]([C][C][C]([C])[C]1[C][C][C]2[C]3[C]([C]=C([C])C([C][C])([C][O])C3([C][C]C12[C])[O])[O])[C]([C])[C] 434.33960995199993 CNP0144174 C27H46O4 81.0699:[C6H9]+;93.0706:[C7H11-2H]+;95.0847:[C7H11]+;107.0849:[C8H13-2H]+;109.1003:[C8H13]+;121.1:[C9H15-2H]+;137.1327:[C10H17]+;163.1472:[C12H21-2H]+;213.0996:[C11H16O4]+H+;263.2007:[C17H28O2-H]+;405.3331:[C26H44O3]+H+;406.3329:[C26H44O3+H]+H+ UHFFFAOYSA IHAYVMNCCIGXGO 264.97457094078084 81.0699_127.9;93.0706_97.9;95.0847_111.9;107.0849_83.9;109.1003_145.9;121.1_79.9;137.1327_89.9;163.1472_101.9;213.0996_89.9;263.2007_91.9;405.3331_999.0;406.3329_131.9 12 20 1854 1854_CNP0144174 0.897120061824236 0.7546240939761933 InChI=1S/C27H46O4/c1-15(5-8-23-16(2)14-31-23)19-6-7-20-25-21(13-24(30)27(19,20)4)26(3)10-9-18(28)11-17(26)12-22(25)29/h15-25,28-30H,5-14H2,1-4H3 1044.0;696.0;1156.0;796.0;1056.0;1156.0;1044.0;1244.0;1044.0;1044.0;1492.0 2 81.0699:[C]1[C][C][C]([C])[C]1;93.0706:[C]1[C][C][C][C][C]1[C];95.0847:[C]1[C][C][C][C][C]1[C];107.0849:[C]1[C][C][C][C]([C])[C]1[C];109.1003:[C]1[C][C]([C][C])[C]([C])[C]1;121.1:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;137.1327:[C]1[C][C]([C]([C])[C][C])[C]([C])[C]1;263.2007:[C]1[C][C]([C][C][C][C]2[C]([C])[C]O2)C3([C])[C]1[C][C][C][C]3[O];297.24:[C]([C][C]([C])[C]([C])C([C])([C]([C])[C][C]([C])[O])[C][O])[C]1[C]([C])[C]O1;405.3331:[C]1[C][C]([C]([C])[C][C][C]2[C]([C])[C]O2)C3([C])[C]1[C]4[C]([C][C]3[O])C([C])([C][C])[C]([C])[C][C]4[O];406.3329:[C]1[C][C]([C]([C])[C][C][C]2[C]([C])[C]O2)C3([C])[C]1[C]4[C]([C][C]3[O])C([C])([C][C])[C]([C])[C][C]4[O] 434.33960995199993 CNP0108317 C27H46O4 81.0699:[C6H9]+;93.0706:[C7H10-H]+;95.0847:[C7H10]+H+;107.0849:[C8H12-H]+;109.1003:[C8H13]+;121.1:[C9H15-2H]+;137.1327:[C10H17]+;263.2007:[C17H27O2]+;297.24:[C18H31O3+H]+H+;405.3331:[C26H44O3]+H+;406.3329:[C26H44O3+H]+H+ UHFFFAOYSA RGPNYVBWRHBEEH 264.9187883568732 81.0699_127.9;93.0706_97.9;95.0847_111.9;107.0849_83.9;109.1003_145.9;121.1_79.9;137.1327_89.9;263.2007_91.9;297.24_93.9;405.3331_999.0;406.3329_131.9 11 20 1854 1854_CNP0108317 0.7466813903330153 0.7504967780876732 InChI=1S/C27H46O4/c1-16(2)7-6-8-17(3)20-9-10-21-19-13-23(30)27(31)14-18(28)11-12-26(27,5)24(19)22(29)15-25(20,21)4/h7,17-24,28-31H,6,8-15H2,1-5H3 1044.0;696.0;1244.0;796.0;796.0;1244.0;1044.0;1244.0;796.0;1408.0;1044.0;1408.0 2 81.0699:[C]1[C][C][C]([C])[C]1;93.0706:[C]1[C][C]C([C])([C])[C]1;95.0847:[C]([C][C][C][C])=[C][C];107.0849:[C]([C][C][C]([C])[C])=[C][C];109.1003:[C]([C][C][C]([C])[C])=[C][C];121.1:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;137.1327:[C]([C][C][C]([C])[C][C])=C([C])[C];163.1472:[C][C][C][C]([C])[C]1[C][C][C]C1([C])[C];213.0996:[C]1[C][C]([C]C2([C]([C][C][C]([C][O])[C]12)[O])[O])[O];263.2007:[C][C][C][C]([C])[C]1[C][C][C]2[C]([C][C][O])[C][C]([C]C12[C])[O];405.3331:[C]([C][C][C]([C])[C]1[C][C][C]2[C]3[C][C](C([C])(C([C])([C][C])[C]3[C]([C]C12[C])[O])[O])[O])=C([C])[C];406.3329:[C]([C][C][C]([C])[C]1[C][C][C]2[C]3[C][C](C([C])(C([C])([C][C])[C]3[C]([C]C12[C])[O])[O])[O])=C([C])[C] 434.33960995199993 CNP0435076 C27H46O4 81.0699:[C6H9]+;93.0706:[C7H11-2H]+;95.0847:[C7H12-H]+;107.0849:[C8H13-2H]+;109.1003:[C8H13]+;121.1:[C9H15-2H]+;137.1327:[C10H18-H]+;163.1472:[C12H20-H]+;213.0996:[C11H17O4]+;263.2007:[C17H28O2-H]+;405.3331:[C26H44O3]+H+;406.3329:[C26H44O3+H]+H+ UHFFFAOYSA VRUIMLWPEVMXGZ 263.46985035836383 81.0699_127.9;93.0706_97.9;95.0847_111.9;107.0849_83.9;109.1003_145.9;121.1_79.9;137.1327_89.9;163.1472_101.9;213.0996_89.9;263.2007_91.9;405.3331_999.0;406.3329_131.9 12 20 1854 1854_CNP0435076 0.9960270325868161 0.7477374516937105 InChI=1S/C27H46O4/c1-15(2)22(29)7-6-16(3)20-14-24(31)25-18-13-23(30)21-12-17(28)8-10-26(21,4)19(18)9-11-27(20,25)5/h15-23,25,28-30H,6-14H2,1-5H3 908.0;696.0;1056.0;696.0;1156.0;908.0;1156.0;1044.0;1492.0 2 81.0699:[C]([C])[C][C]([C])[C];93.0706:[C]1[C][C][C][C][C]1[C];95.0847:[C]1[C][C][C][C][C]1[C];109.1003:[C]([C][C][C])[C][C]([C])[C];137.1327:[C]([C][C]([C])[C][C])[C][C]([C])[C];263.2007:[C]([C][C]([C])[C]1[C]C([C]2[C][C][C][C]C12[C])=O)[C]([C][C])[O];297.24:[C]([C][C]([C])[C]1[C]C([C]([C][C][C][O])C1([C])[C])=O)[C]([C]([C])[C])[O];405.3331:[C]([C][C]([C])[C]1[C]C([C]2[C]3[C][C]([C]([C])C([C])([C][C])[C]3[C][C]C12[C])[O])=O)[C]([C]([C])[C])[O];406.3329:[C]([C][C]([C])[C]([C])C1([C])[C][C][C]2[C]([C][C]([C]3[C][C]([C][C]C23[C])[O])[O])[C]1)[C]([C]([C])[C])[O] 434.33960995199993 CNP0390350 C27H46O4 81.0699:[C6H11-2H]+;93.0706:[C7H9]+;95.0847:[C7H9+H]+H+;109.1003:[C8H15-2H]+;137.1327:[C10H18-H]+;263.2007:[C17H27O2]+;297.24:[C18H31O3+H]+H+;405.3331:[C26H44O3]+H+;406.3329:[C26H46O3]+ UHFFFAOYSA FHNDIJNVQICWKQ 262.50115957469427 81.0699_127.9;93.0706_97.9;95.0847_111.9;109.1003_145.9;137.1327_89.9;263.2007_91.9;297.24_93.9;405.3331_999.0;406.3329_131.9 9 20 1854 1854_CNP0390350 0.7835914545010415 0.7377714064527084 InChI=1S/C27H46O4/c1-17(2)7-6-8-18(3)21-9-10-22(26(21,4)13-14-28)20-16-24(30)23-15-19(29)11-12-27(23,5)25(20)31/h16-19,21-24,28-30H,6-15H2,1-5H3 1244.0;696.0;1056.0;696.0;1156.0;1244.0;1244.0;1408.0;1592.0 2 81.0699:[C]([C])[C]([C])[C][C];93.0706:[C]1[C][C][C][C][C]1[C];95.0847:[C]1[C][C][C][C][C]1[C];109.1003:[C]([C][C][C]([C])[C])[C][C];137.1327:[C]([C][C][C]([C])[C][C][C])[C][C];263.2007:[C]([C][C][C]([C])[C]1[C][C][C]([C][C]=O)C1([C])[C][C][O])[C][C];297.24:[C]([C][C][C]([C])[C]C([C])([C][C][O])[C]C(=[C][C][O])[C]=O)[C]([C])[C];405.3331:[C]([C][C][C]([C])[C]1[C][C][C](C2=[C][C]([C]([C])C([C])([C][C])C2=O)[O])C1([C])[C][C][O])[C]([C])[C];406.3329:[C]([C][C][C]([C])[C]1[C][C][C]([C]=[C][C]([C]2[C][C]([C][C][C]2[C])[O])[O])C1([C])[C][C][O])[C]([C])[C] 434.33960995199993 CNP0242030 C27H46O4 81.0699:[C6H11-2H]+;93.0706:[C7H9]+;95.0847:[C7H9+H]+H+;109.1003:[C8H15-2H]+;137.1327:[C10H19-2H]+;263.2007:[C17H28O2-H]+;297.24:[C18H30O3+2H]+H+;405.3331:[C26H44O3]+H+;406.3329:[C26H46O3]+ UHFFFAOYSA JBBOTAYOANLXIB 259.0024737375583 81.0699_127.9;93.0706_97.9;95.0847_111.9;109.1003_145.9;137.1327_89.9;263.2007_91.9;297.24_93.9;405.3331_999.0;406.3329_131.9 9 20 1854 1854_CNP0242030 0.7412829080513749 0.7348360444539057 InChI=1S/C27H46O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(28)30-22-20-26(2,3)23-19-25(29)31-27(23,4)21-22/h19,22H,5-18,20-21H2,1-4H3 1256.0;808.0;708.0;1868.0;1668.0;1432.0;1168.0;1508.0;1056.0;1520.0 2 81.0699:[C]([C][C]([C])[C])[C];107.0849:C([C])([C])([C])[C][C]([C])[C];109.1003:C([C])([C])([C])[C][C]([C])[C];121.1:[C]1[C]C([C])([C])[C][C]([C])[C]1;137.1327:[C]1[C]C([C])([C])C(=[C])[C]([C])[C]1;213.0996:[C]1([C]C([C])([C])[C]C([C])([C]1)O[C]=O)O[C]=O;263.2007:[C]([C])[C][C][C][C]C(=O)O[C]1[C]C([C])([C])C(=[C])[C]([C])[C]1;297.24:[C]([C])[C][C][C][C][C][C]C(=O)O[C]1[C]C([C])([C])[C]C([C])([C]1)[O];405.3331:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C]C(=O)O[C]1[C]C([C])([C])C(=[C])C([C])([C]1)[O];406.3329:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C]C(=O)O[C]1[C]C([C])([C])C(=[C])C([C])([C]1)[O] 434.339609952 CNP0328982 C27H46O4 81.0699:[C6H11-2H]+;107.0849:[C8H13-2H]+;109.1003:[C8H13]+;121.1:[C9H14-H]+;137.1327:[C10H15+H]+H+;213.0996:[C11H14O4+2H]+H+;263.2007:[C17H27O2]+;297.24:[C18H30O3+2H]+H+;405.3331:[C26H46O3-H]+;406.3329:[C26H46O3]+ UHFFFAOYSA TUSWWSUBXAJODB 257.9719837885637 81.0699_127.9;107.0849_83.9;109.1003_145.9;121.1_79.9;137.1327_89.9;213.0996_89.9;263.2007_91.9;297.24_93.9;405.3331_999.0;406.3329_131.9 10 20 1854 1854_CNP0328982 0.6196129997844959 0.7318168564720892 InChI=1S/C27H46O4/c1-16(2)6-5-7-17(15-28)19-10-11-20-18-8-9-22-24(30)25(31)23(29)14-27(22,4)21(18)12-13-26(19,20)3/h17-25,28-31H,1,5-15H2,2-4H3 1044.0;696.0;1244.0;796.0;796.0;908.0;708.0;1144.0;1044.0;1044.0;1044.0 2 81.0699:[C]1[C][C][C]([C])[C]1;93.0706:[C]1[C][C]C([C])([C])[C]1;95.0847:[C]([C][C][C])C(=[C])[C];107.0849:[C]([C][C][C][C])C(=[C])[C];109.1003:[C]([C][C][C][C])C(=[C])[C];121.1:[C]([C][C][C][C][C])C(=[C])[C];137.1327:[C]([C][C][C][C][C][C])C(=[C])[C];163.1472:[C][C][C]1[C]2[C][C][C]C2([C])[C][C][C]1;263.2007:[C]1[C][C]2[C]3[C][C][C]C3([C])[C][C][C]2[C]([C])[C]1[C]([C][O])[O];405.3331:[C]([C][C][C]([C][O])[C]1[C][C][C]2[C]3[C][C][C]([C]([C][O])[O])C([C])([C])[C]3[C][C]C12[C])C(=[C])[C];406.3329:[C]([C][C][C]([C][O])[C]1[C][C][C]2[C]3[C][C][C]([C]([C][O])[O])C([C])([C])[C]3[C][C]C12[C])C(=[C])[C] 434.33960995199993 CNP0018642 C27H46O4 81.0699:[C6H9]+;93.0706:[C7H11-2H]+;95.0847:[C7H12-H]+;107.0849:[C8H13-2H]+;109.1003:[C8H13]+;121.1:[C9H14-H]+;137.1327:[C10H17]+;163.1472:[C12H19]+;263.2007:[C17H27O2]+;405.3331:[C26H44O3]+H+;406.3329:[C26H44O3+H]+H+ UHFFFAOYSA HNQRMOJTAJJNGJ 256.9120658395488 81.0699_127.9;93.0706_97.9;95.0847_111.9;107.0849_83.9;109.1003_145.9;121.1_79.9;137.1327_89.9;163.1472_101.9;263.2007_91.9;405.3331_999.0;406.3329_131.9 11 20 1854 1854_CNP0018642 0.9329270881375424 0.7318168564720892 InChI=1S/C27H46O4/c1-17(2)6-5-7-18(16-28)20-8-9-21-19-10-15-27(31)24(30)23(29)12-14-26(27,4)22(19)11-13-25(20,21)3/h18-24,28-31H,1,5-16H2,2-4H3 1044.0;696.0;1244.0;796.0;796.0;908.0;708.0;1144.0;1044.0;1044.0;1044.0 2 81.0699:[C]1[C][C][C]([C])[C]1;93.0706:[C]1[C][C]C([C])([C])[C]1;95.0847:[C]([C][C][C])C(=[C])[C];107.0849:[C]([C][C][C][C])C(=[C])[C];109.1003:[C]([C][C][C][C])C(=[C])[C];121.1:[C]([C][C][C][C][C])C(=[C])[C];137.1327:[C]([C][C][C][C][C][C])C(=[C])[C];163.1472:[C]1[C][C]C2([C])[C][C][C][C]([C][C])[C]12;263.2007:[C]1[C][C]([C][C][O])C2([C])[C][C][C]3[C]([C][C][C]([C]3[C])[O])[C]12;405.3331:[C]([C][C][C]([C][O])[C]1[C][C][C]2[C]3[C][C]C([C][O])(C([C])([C][C])[C]3[C][C]C12[C])[O])C(=[C])[C];406.3329:[C]([C][C][C]([C][O])[C]1[C][C][C]2[C]3[C][C]C([C][O])(C([C])([C][C])[C]3[C][C]C12[C])[O])C(=[C])[C] 434.33960995199993 CNP0018643 C27H46O4 81.0699:[C6H9]+;93.0706:[C7H11-2H]+;95.0847:[C7H12-H]+;107.0849:[C8H13-2H]+;109.1003:[C8H13]+;121.1:[C9H14-H]+;137.1327:[C10H17]+;163.1472:[C12H19]+;263.2007:[C17H27O2]+;405.3331:[C26H44O3]+H+;406.3329:[C26H44O3+H]+H+ UHFFFAOYSA MCRKOLHFMSSLCG 256.9120658395488 81.0699_127.9;93.0706_97.9;95.0847_111.9;107.0849_83.9;109.1003_145.9;121.1_79.9;137.1327_89.9;163.1472_101.9;263.2007_91.9;405.3331_999.0;406.3329_131.9 11 20 1854 1854_CNP0018643 0.9329270881375424 0.7278470776714664 InChI=1S/C27H46O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-26(29)24(28)22-25(31-2)27(23)30/h22,29H,3-21H2,1-2H3 1408.0;796.0;696.0;1408.0;1408.0;1408.0;1508.0;1244.0;1508.0 2 81.0699:[C]([C])[C][C][C][C];95.0847:[C]([C])[C][C][C][C][C];109.1003:[C]([C])[C][C][C][C][C][C];137.1327:[C]([C])[C][C][C][C][C][C][C][C];213.0996:[C]([C])[C][C][C]C(=C([C]=O)[O])C([C]O[C])=O;263.2007:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C]=C([C]=O)[O];297.24:[C]([C])[C][C][C][C][C][C][C][C][C][C][C]C(=[C][O])C([C]O[C])=O;405.3331:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]C(=[C][O])C(C(=[C])O[C])=O;406.3329:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]C(=[C][O])C(C(=[C])O[C])=O 434.339609952 CNP0316400 C27H46O4 81.0699:[C6H10-H]+;95.0847:[C7H12-H]+;109.1003:[C8H14-H]+;137.1327:[C10H18-H]+;213.0996:[C11H14O4+2H]+H+;263.2007:[C17H29O2-2H]+;297.24:[C18H30O3+2H]+H+;405.3331:[C26H46O3-H]+;406.3329:[C26H46O3]+ UHFFFAOYSA UKZGKCBDUXZRAW 255.5184329058792 81.0699_127.9;95.0847_111.9;109.1003_145.9;137.1327_89.9;213.0996_89.9;263.2007_91.9;297.24_93.9;405.3331_999.0;406.3329_131.9 9 20 1854 1854_CNP0316400 0.6098510884363534 0.7267847410849998 InChI=1S/C27H46O4/c1-16(2)5-8-23(29)17(3)20-6-7-21-19-13-24-27(30)14-18(28)9-12-26(27,15-31-24)22(19)10-11-25(20,21)4/h16-24,28-30H,5-15H2,1-4H3 808.0;696.0;1244.0;796.0;1044.0;1244.0;908.0;1244.0;1044.0;1044.0;1144.0 2 81.0699:[C]([C][C]([C])[C])[C];93.0706:[C]1[C][C]C([C])([C])[C]1;95.0847:[C]1[C][C]C([C])([C])[C]1;107.0849:[C]1[C][C]C([C])([C][C])[C]1;109.1003:[C]([C][C]([C])[C])[C][C][C];121.1:[C]1[C][C]([C][C])C([C])([C])[C]1;137.1327:[C]1[C][C]([C][C])C([C])([C][C])[C]1;163.1472:[C]1[C][C]([C][C])C2([C])[C][C][C][C][C]12;263.2007:[C]1[C][C]([C][C])C2([C])[C][C][C]3[C]([C][C]4[C]([C]3[C]O4)[O])[C]12;405.3331:[C]1[C][C]([C]([C])[C]([C][C][C]([C])[C])[O])C2([C])[C][C][C]3[C]([C][C]4C([C])(C3([C][C])[C]O4)[O])[C]12;406.3329:[C]1[C][C]([C]([C])[C]([C][C][C]([C])[C])[O])C2([C])[C][C][C]3[C]([C][C]4C([C])(C3([C][C])[C]O4)[O])[C]12 434.33960995199993 CNP0428185 C27H46O4 81.0699:[C6H10-H]+;93.0706:[C7H11-2H]+;95.0847:[C7H11]+;107.0849:[C8H13-2H]+;109.1003:[C8H15-2H]+;121.1:[C9H15-2H]+;137.1327:[C10H17]+;163.1472:[C12H19]+;263.2007:[C17H25O2+H]+H+;405.3331:[C26H44O3]+H+;406.3329:[C26H44O3+H]+H+ UHFFFAOYSA CZJSSWZFNKTXGS 255.14548838481176 81.0699_127.9;93.0706_97.9;95.0847_111.9;107.0849_83.9;109.1003_145.9;121.1_79.9;137.1327_89.9;163.1472_101.9;263.2007_91.9;405.3331_999.0;406.3329_131.9 11 20 1854 1854_CNP0428185 0.7259560456262449 0.7231953515761174 InChI=1S/C27H46O4/c1-17(7-6-12-24(2,3)30)20-8-9-21-19-15-23(29)27(31)16-18(28)10-14-26(27,5)22(19)11-13-25(20,21)4/h17-18,20,22-23,28-31H,6-16H2,1-5H3 908.0;696.0;1408.0;796.0;1244.0;1408.0;908.0;1408.0;1156.0;1144.0;1144.0 2 81.0699:[C][C][C][C]([C])[C];93.0706:[C]1[C][C]C([C])([C])[C]1;95.0847:[C]([C])[C]([C])[C][C][C];107.0849:[C]1[C][C]([C][C])[C]([C])[C]1;109.1003:[C]([C][C][C]([C])[C])[C][C];121.1:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;137.1327:[C]([C][C][C]([C])[C])[C]([C])[C][C];163.1472:[C]1[C][C]([C][C])C2([C])[C][C][C][C]=C12;263.2007:[C]1[C][C]([C][C])C2([C])[C][C][C]3C([C][C]([C]([C]3[C])[O])[O])=C12;405.3331:[C]([C][C]C([C])([C])[O])[C]([C])[C]1[C][C]C2=C3[C][C](C([C])(C([C])([C][C])[C]3[C][C]C12[C])[O])[O];406.3329:[C]([C][C]C([C])([C])[O])[C]([C])[C]1[C][C]C2=C3[C][C](C([C])(C([C])([C][C])[C]3[C][C]C12[C])[O])[O] 434.33960995199993 CNP0126455 C27H46O4 81.0699:[C6H11-2H]+;93.0706:[C7H10-H]+;95.0847:[C7H13-2H]+;107.0849:[C8H12-H]+;109.1003:[C8H15-2H]+;121.1:[C9H14-H]+;137.1327:[C10H18-H]+;163.1472:[C12H17+H]+H+;263.2007:[C17H25O2+H]+H+;405.3331:[C26H44O3]+H+;406.3329:[C26H44O3+H]+H+ UHFFFAOYSA CMHZEZSZYMDGID 253.8853951447144 81.0699_127.9;93.0706_97.9;95.0847_111.9;107.0849_83.9;109.1003_145.9;121.1_79.9;137.1327_89.9;163.1472_101.9;263.2007_91.9;405.3331_999.0;406.3329_131.9 11 20 1854 1854_CNP0126455 0.9419321201802691 0.7099841125416139 InChI=1S/C27H46O4/c1-15(14-28)5-8-23-16(2)25-24(31-23)12-20-18-7-6-17-11-21(29)22(30)13-27(17,4)19(18)9-10-26(20,25)3/h15-25,28-30H,5-14H2,1-4H3 1168.0;696.0;1504.0;796.0;1256.0;1268.0;1068.0;1492.0;1392.0;796.0 2 81.0699:[C]([C][C]([C])[C])[C];93.0706:[C]1[C][C][C]C1([C])[C];95.0847:[C]([C][C][C])[C][C][C];107.0849:[C]([C][C]([C])[C])[C][C][C];109.1003:[C]([C][C]([C])[C])[C][C][C];121.1:[C]1[C][C]([C])[C]([C])[C]([C])[C]1;137.1327:[C]1[C][C]([C])C([C])([C])[C]([C])[C]1;263.2007:[C]1[C][C]2[C][C]([C]([C]C2([C])[C]3[C][C][C]([C])[C]([C])[C]13)[O])[O];405.3331:[C]1[C][C]([C])C([C])([C][C][O])[C]2[C][C]C3([C])[C]([C][C]4[C]3[C]([C])[C]([C][C][C]([C])[C][O])O4)[C]12;406.3329:[C]1[C][C]([C])C([C])([C][C][O])[C]2[C][C]C3([C])[C]([C][C]4[C]3[C]([C])[C]([C][C][C]([C])[C][O])O4)[C]12 434.339609952 CNP0075095 C27H46O4 81.0699:[C6H10-H]+;93.0706:[C7H10-H]+;95.0847:[C7H13-2H]+;107.0849:[C8H13-2H]+;109.1003:[C8H13]+;121.1:[C9H14-H]+;137.1327:[C10H16]+H+;263.2007:[C17H28O2-H]+;405.3331:[C26H44O3]+H+;406.3329:[C26H44O3+H]+H+ UHFFFAOYSA SVWCNSPVVPYDOJ 249.2474496223652 81.0699_127.9;93.0706_97.9;95.0847_111.9;107.0849_83.9;109.1003_145.9;121.1_79.9;137.1327_89.9;263.2007_91.9;405.3331_999.0;406.3329_131.9 10 20 1854 1854_CNP0075095 0.7271062567360413 0.7099089021256839 InChI=1S/C27H46O4/c1-15(14-28)5-8-22-16(2)25-23(31-22)13-21-19-7-6-17-11-18(29)12-24(30)27(17,4)20(19)9-10-26(21,25)3/h15-25,28-30H,5-14H2,1-4H3 1168.0;696.0;1504.0;796.0;1256.0;1268.0;1068.0;1504.0;1404.0;796.0 2 81.0699:[C]([C][C]([C])[C])[C];93.0706:[C]1[C][C][C]C1([C])[C];95.0847:[C]([C][C][C])[C][C][C];107.0849:[C]([C][C]([C])[C])[C][C][C];109.1003:[C]([C][C]([C])[C])[C][C][C];121.1:[C]([C])[C]1[C][C][C]C1([C])[C];137.1327:[C]([C])C1([C])[C][C][C][C]1[C][C];263.2007:[C]1[C][C]2[C][C]([C][C](C2([C])[C]3[C][C][C]([C])[C]([C])[C]13)[O])[O];405.3331:[C]1[C][C]([C])C([C])([C]2[C][C]C3([C])[C]([C][C]4[C]3[C]([C])[C]([C][C][C]([C])[C][O])O4)[C]12)[C]([C])[O];406.3329:[C]1[C][C]([C])C([C])([C]2[C][C]C3([C])[C]([C][C]4[C]3[C]([C])[C]([C][C][C]([C])[C][O])O4)[C]12)[C]([C])[O] 434.339609952 CNP0290442 C27H46O4 81.0699:[C6H10-H]+;93.0706:[C7H10-H]+;95.0847:[C7H13-2H]+;107.0849:[C8H13-2H]+;109.1003:[C8H13]+;121.1:[C9H14-H]+;137.1327:[C10H16]+H+;263.2007:[C17H28O2-H]+;405.3331:[C26H44O3]+H+;406.3329:[C26H44O3+H]+H+ UHFFFAOYSA MDURQBXEJWFCKW 249.2210462085079 81.0699_127.9;93.0706_97.9;95.0847_111.9;107.0849_83.9;109.1003_145.9;121.1_79.9;137.1327_89.9;263.2007_91.9;405.3331_999.0;406.3329_131.9 10 20 1854 1854_CNP0290442 0.7225756738781423 0.699069240543418 InChI=1S/C27H46O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-25(29)23-27(30-2)22-21-26(31-27)19-17-24(28)18-20-26/h17-20,25,29H,3-16,21-23H2,1-2H3 1768.0;796.0;1404.0;696.0;1604.0;1451.0;1651.0;1144.0;1044.0 2 81.0699:[C](=[C])[C]([C])[C][C];93.0706:[C](=[C])[C]([C]=[C])[C][C];95.0847:[C](=[C])[C]([C]=[C])[C][C];105.0703:[C]1=[C][C][C]=[C][C]1[C][C];107.0849:[C]1=[C][C][C]=[C][C]1[C][C];213.0996:[C](=[C][C]=O)[C]1[C][C]C([C][C]([C])[O])(O[C])O1;297.24:[C]([C])[C][C][C][C][C][C][C][C][C][C]([C]C1([C][C][C]O1)O[C])[O];405.3331:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C]([C]C1([C][C]C([C]=[C])([C]=[C])O1)O[C])[O];406.3329:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C]([C]C1([C][C]C([C]=[C])([C]=[C])O1)O[C])[O] 434.339609952 CNP0248023 C27H46O4 81.0699:[C6H7+H]+H+;93.0706:[C7H8]+H+;95.0847:[C7H8+2H]+H+;105.0703:[C8H8]+H+;107.0849:[C8H8+2H]+H+;213.0996:[C11H15O4+H]+H+;297.24:[C18H33O3]+;405.3331:[C26H46O3-H]+;406.3329:[C26H46O3]+ UHFFFAOYSA LOBKLUVDTHVJSR 245.41566809310535 81.0699_127.9;93.0706_97.9;95.0847_111.9;105.0703_135.9;107.0849_83.9;213.0996_89.9;297.24_93.9;405.3331_999.0;406.3329_131.9 9 20 1854 1854_CNP0248023 0.5680718892329326 0.6884912358062047 InChI=1S/C27H46O4/c1-17(2)7-6-8-18(3)21-9-10-22(25(21,4)13-14-28)20-15-23-27(31-23)16-19(29)11-12-26(27,5)24(20)30/h17-23,28-29H,6-16H2,1-5H3 1244.0;696.0;696.0;1244.0;1244.0;1244.0;1244.0 2 81.0699:[C]([C])[C]([C])[C][C];95.0847:[C]([C])[C]([C])[C][C][C];109.1003:[C]([C][C][C]([C])[C])[C][C];137.1327:[C]([C][C][C]([C])[C][C][C])[C][C];263.2007:[C]([C][C][C]([C])[C]1[C][C][C]([C][C]=O)C1([C])[C][C][O])[C][C];405.3331:[C]([C][C][C]([C])[C]1[C][C][C]([C]2[C][C]3C([C])(C([C])([C][C])C2=O)O3)C1([C])[C][C][O])[C]([C])[C];406.3329:[C]([C][C][C]([C])[C]1[C][C][C]([C][C][C]2C3([C][C]([C][C][C]3[C])[O])O2)C1([C])[C][C][O])[C]([C])[C] 434.33960995199993 CNP0103561 C27H46O4 81.0699:[C6H11-2H]+;95.0847:[C7H13-2H]+;109.1003:[C8H15-2H]+;137.1327:[C10H19-2H]+;263.2007:[C17H29O2-2H]+;405.3331:[C26H44O3]+H+;406.3329:[C26H46O3]+ UHFFFAOYSA QKTFOALELBKRRS 241.70214738712036 81.0699_127.9;95.0847_111.9;109.1003_145.9;137.1327_89.9;263.2007_91.9;405.3331_999.0;406.3329_131.9 7 20 1854 1854_CNP0103561 0.6774462929395111 0.6851323889341537 InChI=1S/C27H46O4/c1-15(2)6-9-22(29)16(3)25-23(30)14-21-19-8-7-17-12-18(28)13-24(31)27(17,5)20(19)10-11-26(21,25)4/h7,15-16,18-25,28-31H,6,8-14H2,1-5H3 808.0;696.0;796.0;908.0;1256.0;696.0 2 81.0699:[C]([C][C]([C])[C])[C];109.1003:[C]([C][C]([C])[C])[C][C][C];121.1:[C]([C][C]([C])[C])[C][C]([C])[C];263.2007:[C]1[C]=C2[C][C]([C][C](C2([C])[C]3[C][C][C]([C])[C]([C])[C]13)[O])[O];405.3331:[C]1[C]=C([C])C([C])([C]2[C][C]C3([C])[C]([C][C]([C]3[C]([C])[C]([C][C][C]([C])[C])[O])[O])[C]12)[C]([C])[O];406.3329:[C]1[C]=C([C])C([C])([C]2[C][C]C3([C])[C]([C][C]([C]3[C]([C])[C]([C][C][C]([C])[C])[O])[O])[C]12)[C]([C])[O] 434.33960995199993 CNP0105362 C27H46O4 81.0699:[C6H10-H]+;109.1003:[C8H15-2H]+;121.1:[C9H15-2H]+;263.2007:[C17H26O2]+H+;405.3331:[C26H44O3]+H+;406.3329:[C26H44O3+H]+H+ UHFFFAOYSA KPXZHYLGRFOLAD 240.52298858378623 81.0699_127.9;109.1003_145.9;121.1_79.9;263.2007_91.9;405.3331_999.0;406.3329_131.9 6 20 1854 1854_CNP0105362 0.9337986577760844 0.670731549411149 InChI=1S/C23H42N6O2/c1-2-3-4-5-6-7-8-9-13-18-20(19-14-12-16-29(19)23(26)28-18)21(30)31-17-11-10-15-27-22(24)25/h18H,2-17H2,1H3,(H2,26,28)(H4,24,25,27) 1201.0;1015.0;710.0;1201.0;1201.0;1201.0;808.0;1222.0 2 81.0699:[C]([C])[C][C][C][C];95.0847:[C]([C])[C][C][C][C][C];109.1003:[C]([C])[C][C][C][C][C][C];137.1327:[C]([C])[C][C][C][C][C][C][C][C];263.2007:[C]([C])[C][C][C][C][C][C]1C(=C2[C][C][C]N2C(=[N])[N]1)[C]=O;297.24:[C]([C])[C][C][C][C][C][C][C][C][C]([C]C(=O)O[C][C][C][C][N])[N];405.3331:[C]([C])[C][C][C][C][C][C][C][C][C]C(=C1[C][C][C]N1[C]=[N])C(=O)O[C][C][C][C][N][C]=[N];406.3329:[C]([C])[C][C][C][C][C][C][C][C][C](C(=C1[C][C][C][N]1)C(=O)O[C][C][C][C][N]C(=[N])[N])[N] 434.336924584 CNP0429360 C23H42N6O2 81.0699:[C6H11-2H]+;95.0847:[C7H13-2H]+;109.1003:[C8H15-2H]+;137.1327:[C10H19-2H]+;263.2007:[C15H23N3O+H]+H+;297.24:[C17H32N2O2]+H+;405.3331:[C23H39N4O2+H]+H+;406.3329:[C22H41N5O2-H]+ UHFFFAOYSA GZDREYMWXMUQFI 235.4674211983689 81.0699_127.9;95.0847_111.9;109.1003_145.9;137.1327_89.9;263.2007_91.9;297.24_93.9;405.3331_999.0;406.3329_131.9 8 20 1854 1854_CNP0429360 0.5418746150477886 0.638495835877562 InChI=1S/C27H46O4/c1-17(2)7-6-8-18(3)20-11-12-21-19-9-10-23(25(30)31)27(5,16-14-24(28)29)22(19)13-15-26(20,21)4/h17-23H,6-16H2,1-5H3,(H,28,29)(H,30,31) 1044.0;1191.0;1244.0;1044.0;1291.0;1244.0;1044.0;1244.0;1044.0;1044.0;696.0;696.0 2 81.0699:[C]1[C][C][C]([C])[C]1;93.0706:[C]1[C][C]C([C])([C])[C]1;95.0847:[C]1[C][C]C([C])([C])[C]1;107.0849:[C]1[C][C]([C][C])[C]([C])[C]1;109.1003:[C]1[C][C]([C][C])[C]([C])[C]1;121.1:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;137.1327:[C]([C])[C]([C])[C]1[C][C][C][C]1[C];163.1472:[C]1[C][C]([C][C])C2([C])[C][C][C][C][C]12;213.0996:[C]1[C][C][C]C([C])([C][C]C(=O)[O])[C]1C(=O)[O];263.2007:[C]1[C][C]2[C]3[C][C][C]C3([C])[C][C][C]2C([C])([C])[C]1C(=O)[O];405.3331:[C]([C][C][C]([C])[C]1[C][C][C]2[C]3[C][C][C](C(=O)[O])C([C])([C][C][C][O])[C]3[C][C]C12[C])[C][C];406.3329:[C]([C][C][C]([C])[C]1[C][C][C]2[C]3[C][C][C](C(=O)[O])C([C])([C][C][C][O])[C]3[C][C]C12[C])[C][C] 434.339609952 CNP0157991 C27H46O4 81.0699:[C6H9]+;93.0706:[C7H11-2H]+;95.0847:[C7H11]+;107.0849:[C8H13-2H]+;109.1003:[C8H13]+;121.1:[C9H15-2H]+;137.1327:[C10H17]+;163.1472:[C12H19]+;213.0996:[C11H16O4]+H+;263.2007:[C17H26O2]+H+;405.3331:[C26H43O3+H]+H+;406.3329:[C26H43O3+2H]+H+ UHFFFAOYSA CUKZMECJGGZUMT 224.15073221466605 81.0699_127.9;93.0706_97.9;95.0847_111.9;107.0849_83.9;109.1003_145.9;121.1_79.9;137.1327_89.9;163.1472_101.9;213.0996_89.9;263.2007_91.9;405.3331_999.0;406.3329_131.9 12 20 1854 1854_CNP0157991 0.7124686274894358 0.6290318521219973 InChI=1S/C27H46O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-24(28)22-25(29)19-17-23-18-20-26(30)27(21-23)31-2/h18,20-21,24,28,30H,3-17,19,22H2,1-2H3 1672.0;920.0;1224.0;1672.0;1572.0;1772.0 2 81.0699:[C][C]c([c][c])[c];213.0996:[C]([C][c][c]c([c][O])O[C])C([C][C]([C])[O])=O;263.2007:[C]([C])[C][C][C][C][C][C][C]([C]C([C][C]c([c][c])[c])=O)[O];297.24:[C]([C])[C][C][C][C][C][C][C][C]([C]C([C][C][c][c][c]O[C])=O)[O];405.3331:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]C([C][C]c1[c][c]c(c([c]1)[O])[O])=O;406.3329:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C]([C]C([C][C]c([c][c])[c][c]O[C])=O)[O] 434.339609952 CNP0026951 C27H46O4 81.0699:[C6H7+H]+H+;213.0996:[C11H15O4+H]+H+;263.2007:[C17H27O2]+;297.24:[C18H30O3+2H]+H+;405.3331:[C26H42O3+2H]+H+;406.3329:[C26H45O3]+H+ UHFFFAOYSA PBVYYGQREMPCPL 220.8283003846105 81.0699_127.9;213.0996_89.9;263.2007_91.9;297.24_93.9;405.3331_999.0;406.3329_131.9 6 20 1854 1854_CNP0026951 0.5036187693404603 0.5932955651296553 InChI=1S/C27H46O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-27(30)31-22-17-18-24-20-21-25(28)26(29)23-24/h20-21,23,28-29H,2-19,22H2,1H3 1584.0;1191.0;1584.0;1224.0;1684.0;1672.0;1572.0;1772.0 2 81.0699:[C]([C][C])c([c])[c];93.0706:[C]([C][C])c([c][c])[c];95.0847:[C]([C][C])c([c][c])[c];213.0996:[C]([C])[C]C(=O)O[C][C][C][c][c]c([c][O])[O];263.2007:[C]([C])[C][C][C][C][C][C][C]C(=O)O[C][C][C]c([c][c])[c];297.24:[C]([C])[C][C][C][C][C][C][C][C][C]C(=O)O[C][C][C][c][c][c][O];405.3331:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]O[C][C][C]c1[c][c]c(c([c]1)[O])[O];406.3329:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]C(=O)O[C][C][C]c([c][c])[c][c][O] 434.339609952 CNP0272302 C27H46O4 81.0699:[C6H8]+H+;93.0706:[C7H9]+;95.0847:[C7H9+H]+H+;213.0996:[C11H15O4+H]+H+;263.2007:[C17H27O2]+;297.24:[C18H30O3+2H]+H+;405.3331:[C26H43O3+H]+H+;406.3329:[C26H45O3]+H+ UHFFFAOYSA VSHRDRLWIGYQBJ 208.28269797679312 81.0699_127.9;93.0706_97.9;95.0847_111.9;213.0996_89.9;263.2007_91.9;297.24_93.9;405.3331_999.0;406.3329_131.9 8 20 1854 1854_CNP0272302 0.506948935264674 0.578870242838209 InChI=1S/C27H46O4/c1-3-23(2)19-16-14-12-10-8-6-4-5-7-9-11-13-15-17-22-31-27(30)24-20-18-21-25(28)26(24)29/h18,20-21,23,28-29H,3-17,19,22H2,1-2H3 1191.0;1224.0;1572.0;1572.0;1672.0 2 213.0996:[C]([C])[C][C][C][C][C]OC([c]c([c][O])[O])=O;263.2007:[C]([C][C][C][C])[C][C][C][C][C][C][C]OC([c][c][c][c])=O;297.24:[C]([C][C][C][C][C][C][C])[C][C][C][C][C][C][C]OC([c][c][O])=O;405.3331:[C]([C][C][C][C][C][C][C][C][C]([C])[C])[C][C][C][C][C][C][C]O[C]c1[c][c][c]c(c1[O])[O];406.3329:[C]([C])[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]OC(c([c][c][c])[c][O])=O 434.33960995199993 CNP0260359 C27H46O4 213.0996:[C11H16O4]+H+;263.2007:[C17H27O2]+;297.24:[C18H31O3+H]+H+;405.3331:[C26H43O3+H]+H+;406.3329:[C26H45O3]+H+ UHFFFAOYSA PXSMFASSTNYNAH 203.21853565595964 213.0996_89.9;263.2007_91.9;297.24_93.9;405.3331_999.0;406.3329_131.9 5 20 1854 1854_CNP0260359 0.5244189335119184 0.5415339392870141 InChI=1S/C27H46O4/c1-6-7-8-9-10-11-12-13-14-15-16-17-24(29)30-23-20-25(3,4)27(19-18-22(2)28)26(5,21-23)31-27/h18-19,23H,6-17,20-21H2,1-5H3 1256.0;1168.0;1268.0;896.0 2 81.0699:[C]([C][C]([C])[C])[C];297.24:[C]([C])[C][C][C][C][C][C]C(=O)O[C]1[C]C([C])([C])[C]2C([C])([C]1)O2;405.3331:[C]([C])[C][C][C][C][C][C][C][C][C][C]C(=O)O[C]1[C]C([C])([C])[C]([C]=[C]C([C])=O)[C]([C])[C]1;406.3329:[C]([C])[C][C][C][C][C][C][C][C][C][C]C(=O)O[C]1[C]C([C])([C])[C]([C]=[C]C([C])=O)[C]([C])[C]1 434.339609952 CNP0118807 C27H46O4 81.0699:[C6H11-2H]+;297.24:[C18H30O3+2H]+H+;405.3331:[C26H43O3+H]+H+;406.3329:[C26H43O3+2H]+H+ UHFFFAOYSA YKFINIJXJPTKCG 190.1112304725407 81.0699_127.9;297.24_93.9;405.3331_999.0;406.3329_131.9 4 20 1854 1854_CNP0118807 0.5553664103334013 1.0 InChI=1S/C27H46O4/c1-16(15-28)6-5-7-17(2)20-8-9-21-25-22(14-24(31)27(20,21)4)26(3)11-10-19(29)12-18(26)13-23(25)30/h15-25,29-31H,5-14H2,1-4H3 1044.0;1056.0;348.0;796.0;1492.0;1492.0 2 81.0689:[C]1[C][C][C]([C])[C]1;95.0867:[C]1[C][C][C][C][C]1[C];97.1013:[C]([C][C][C][C])[C][C];113.0592:[C]([C][C][O])[C][C]([C])[O];297.2414:[C]([C][C][C]([C])[C]([C])C([C])([C]([C])[C][C]([C])[O])[C][O])[C]([C])[C]=O;405.3332:[C]([C][C][C]([C])[C]1[C][C][C]2[C]3[C]([C][C](C12[C])[O])C4([C])[C][C][C]([C][C]4[C][C]3[O])[O])[C][C] 434.33960995199993 CNP0082935 C27H46O4 81.0689:[C6H9]+;95.0867:[C7H10]+H+;97.1013:[C7H14-H]+;113.0592:[C6H10O2-H]+;297.2414:[C18H31O3+H]+H+;405.3332:[C26H45O3]+ UHFFFAOYSA USFJGINJGUIFSY 272.5630333408217 81.0689_231.8;95.0867_199.8;97.1013_219.8;113.0592_167.8;297.2414_243.8;405.3332_999.0 6 19 1860 1860_CNP0082935 1.0 0.9522968577747164 InChI=1S/C27H46O4/c1-18-7-10-22(29)15-21(18)9-8-20-6-5-13-27(4)24(11-12-25(20)27)19(2)14-23(30)16-26(3,31)17-28/h8-9,18-19,22-25,28-31H,5-7,10-17H2,1-4H3 1044.0;972.0;696.0;1144.0;908.0;1244.0;960.0;1244.0;612.0 2 81.0689:[C]([C])([C])C(=[C])[C];95.0867:[C]1[C][C]([C])[C][C][C]1;97.1013:[C][C][C]([C])C(=[C])[C];113.0592:[C]([C])([C]C([C])([C])[O])[O];157.0848:[C]([C][C]([C]C([C])([C][O])[O])[O])[C];161.1325:[C]1[C][C]C2([C])[C][C][C][C]2C1=[C][C];243.1748:[C]1[C][C][C]([C])[C]([C][C])C1=[C][C]=C2[C][C]([C][C][C]2)[O];297.2414:[C]1[C][C]C2([C])[C]([C][C][C]2[C]1)[C]([C])[C][C]([C]C([C])([C][O])[O])[O];405.3332:[C]1[C][C]C2([C])[C]([C][C][C]2C1=[C][C]=C([C])[C]([C])[C][C])[C]([C])[C][C]([C]C([C])([C][O])[O])[O] 434.33960995199993 CNP0228519 C27H46O4 81.0689:[C6H9]+;95.0867:[C7H10]+H+;97.1013:[C7H11+H]+H+;113.0592:[C6H11O2-2H]+;157.0848:[C8H15O3-2H]+;161.1325:[C12H17]+;243.1748:[C17H25O-2H]+;297.2414:[C18H32O3]+H+;405.3332:[C26H44O3]+H+ UHFFFAOYSA MFJFGVYYYBRESE 259.56092019600976 81.0689_231.8;95.0867_199.8;97.1013_219.8;113.0592_167.8;157.0848_163.8;161.1325_239.8;243.1748_159.8;297.2414_243.8;405.3332_999.0 9 19 1860 1860_CNP0228519 0.894625109520179 0.915179223149691 InChI=1S/C27H46O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-26(29)24(28)22-25(31-2)27(23)30/h22,29H,3-21H2,1-2H3 1408.0;1408.0;796.0;796.0;1144.0;708.0;708.0;1508.0;348.0;1508.0 2 81.0689:[C]([C])[C][C][C][C];95.0867:[C]([C])[C][C][C][C][C];97.1013:[C]([C])[C][C][C][C][C];113.0592:[C]([C])[C][C]=C([C]=O)[O];135.0017:C1([C])=C(C([C]=[C]C1=O)=O)[O];149.0237:[C]([C])C1=C(C([C]=[C]C1=O)=O)[O];157.0848:[C]([C])[C]C(=[C][O])C([C]O[C])=O;209.076:[C]([C])[C][C]C1=C(C([C]=C(C1=O)O[C])=O)[O];297.2414:[C]([C])[C][C][C][C][C][C][C][C][C][C][C]C(=[C][O])C([C]O[C])=O;405.3332:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]C(=[C][O])C(C(=[C])O[C])=O 434.339609952 CNP0316400 C27H46O4 81.0689:[C6H10-H]+;95.0867:[C7H12-H]+;97.1013:[C7H14-H]+;113.0592:[C6H7O2+H]+H+;135.0017:[C7H3O3]+;149.0237:[C8H5O3]+;157.0848:[C8H10O3+2H]+H+;209.076:[C11H13O4]+;297.2414:[C18H30O3+2H]+H+;405.3332:[C26H46O3-H]+ UHFFFAOYSA UKZGKCBDUXZRAW 249.4440251121765 81.0689_231.8;95.0867_199.8;97.1013_219.8;113.0592_167.8;135.0017_215.8;149.0237_287.7;157.0848_163.8;209.076_159.8;297.2414_243.8;405.3332_999.0 10 19 1860 1860_CNP0316400 0.9639364791612378 0.9124222182612188 InChI=1S/C27H46O4/c1-16(2)6-9-22(29)17(3)24-23(30)15-27(31)21-8-7-18-14-19(28)10-12-25(18,4)20(21)11-13-26(24,27)5/h7,16-17,19-24,28-31H,6,8-15H2,1-5H3 808.0;1392.0;696.0;1392.0;1044.0;1056.0;1156.0;696.0 2 81.0689:[C]([C][C]([C])[C])[C];95.0867:[C][C]=C([C])[C]([C])[C];97.1013:[C]([C])[C]([C])[C][C][C];113.0592:[C]1([C][C]([C]([C])[C]1)[O])[O];161.1325:[C]1[C]=C2[C][C][C][C]C2([C])[C]([C])[C]1;243.1748:[C]1[C]=C2[C][C][C][C]C2([C])[C]3[C][C][C]([C])C([C])([C]13)[O];297.2414:[C]([C][C]([C])[C])[C]([C]([C])[C]1[C]([C]C2([C][C][C][C]C12[C])[O])[O])[O];405.3332:[C]1[C]=C([C])C([C])([C][C])[C]2[C][C]C3([C])[C]([C]([C])[C]([C][C][C]([C])[C])[O])[C]([C]C3([C]12)[O])[O] 434.33960995199993 CNP0255511 C27H46O4 81.0689:[C6H10-H]+;95.0867:[C7H10]+H+;97.1013:[C7H12]+H+;113.0592:[C6H9O2]+;161.1325:[C12H16]+H+;243.1748:[C17H24O-H]+;297.2414:[C18H32O3]+H+;405.3332:[C26H44O3]+H+ UHFFFAOYSA QSUWZRXBAYTTIZ 248.69256749683908 81.0689_231.8;95.0867_199.8;97.1013_219.8;113.0592_167.8;161.1325_239.8;243.1748_159.8;297.2414_243.8;405.3332_999.0 8 19 1860 1860_CNP0255511 0.9342664429126942 0.9082952527754412 InChI=1S/C27H46O4/c1-24(2,30)11-6-12-27(5,31)23-22(29)16-21-19-8-7-17-15-18(28)9-13-25(17,3)20(19)10-14-26(21,23)4/h7,18-23,28-31H,6,8-16H2,1-5H3 908.0;1392.0;696.0;1392.0;1244.0;1056.0;1244.0;696.0 2 81.0689:[C]([C][C])[C]([C])[C];95.0867:[C][C]=C([C])[C]([C])[C];97.1013:[C]([C])[C]([C])[C][C][C];113.0592:[C]([C])C([C])([C][C][O])[O];161.1325:[C]1[C]=C2[C][C][C][C]C2([C])[C]([C])[C]1;243.1748:[C]1[C]=C([C])C([C])([C])[C]2[C][C]C3([C])[C]([C][C]([C]3)[O])[C]12;297.2414:[C]([C][C]C([C])([C]1[C]([C][C]2[C][C][C][C]C21[C])[O])[O])C([C])([C])[O];405.3332:[C]1[C]=C([C])C([C])([C][C])[C]2[C][C]C3([C])[C]([C][C]([C]3C([C])([C][C][C]C([C])([C])[O])[O])[O])[C]12 434.33960995199993 CNP0220153 C27H46O4 81.0689:[C6H11-2H]+;95.0867:[C7H10]+H+;97.1013:[C7H12]+H+;113.0592:[C6H11O2-2H]+;161.1325:[C12H16]+H+;243.1748:[C17H25O-2H]+;297.2414:[C18H32O3]+H+;405.3332:[C26H44O3]+H+ UHFFFAOYSA KQTBMRBMNBEPAZ 247.56770926554267 81.0689_231.8;95.0867_199.8;97.1013_219.8;113.0592_167.8;161.1325_239.8;243.1748_159.8;297.2414_243.8;405.3332_999.0 8 19 1860 1860_CNP0220153 0.9271872814044031 0.9075212555286718 InChI=1S/C27H46O4/c1-16(2)7-6-11-26(4,31)24-22(29)14-21-19-9-8-17-13-18(28)10-12-25(17,3)20(19)15-23(30)27(21,24)5/h8,16,18-24,28-31H,6-7,9-15H2,1-5H3 1392.0;1392.0;696.0;1592.0;1244.0;1056.0;1156.0;696.0 2 81.0689:[C][C]=[C][C]([C])[C];95.0867:[C][C]=C([C])[C]([C])[C];97.1013:[C][C]=C([C])[C]([C])[C];113.0592:[C]([C])C([C])([C][C][O])[O];161.1325:[C]1[C]=C2[C][C][C][C]C2([C])[C]([C])[C]1;243.1748:[C]1[C]=C2[C][C][C][C]C2([C])[C]3[C][C]([C]([C])[C]([C])[C]13)[O];297.2414:[C]([C][C]C([C])([C]1[C]([C][C]2[C][C][C][C](C21[C])[O])[O])[O])[C]([C])[C];405.3332:[C]([C][C]C([C])([C]1[C]([C][C]2[C]3[C][C]=C([C])C([C])([C][C])[C]3[C][C](C21[C])[O])[O])[O])[C]([C])[C] 434.339609952 CNP0212075 C27H46O4 81.0689:[C6H8]+H+;95.0867:[C7H10]+H+;97.1013:[C7H10+2H]+H+;113.0592:[C6H11O2-2H]+;161.1325:[C12H16]+H+;243.1748:[C17H24O-H]+;297.2414:[C18H32O3]+H+;405.3332:[C26H44O3]+H+ UHFFFAOYSA WQNLWBLMUXYKLK 247.3567462281657 81.0689_231.8;95.0867_199.8;97.1013_219.8;113.0592_167.8;161.1325_239.8;243.1748_159.8;297.2414_243.8;405.3332_999.0 8 19 1860 1860_CNP0212075 0.9295613998805001 0.9061659088265256 InChI=1S/C27H46O4/c1-16(15-28)5-8-23(30)17(2)25-24(31)14-22-20-7-6-18-13-19(29)9-11-26(18,3)21(20)10-12-27(22,25)4/h6,16-17,19-25,28-31H,5,7-15H2,1-4H3 1392.0;1392.0;696.0;1392.0;1244.0;1056.0;1244.0;696.0 2 81.0689:[C][C]=[C][C]([C])[C];95.0867:[C][C]=C([C])[C]([C])[C];97.1013:[C]([C])[C]([C])[C][C][C];113.0592:[C]([C])([C]([C])[O])[C][C][O];161.1325:[C]1[C]=C2[C][C][C][C]C2([C])[C]([C])[C]1;243.1748:[C]1[C]=C([C])C([C])([C])[C]2[C][C]C3([C])[C]([C][C]([C]3)[O])[C]12;297.2414:[C]([C][C]([C])[C][O])[C]([C]([C])[C]1[C]([C][C]2[C][C][C][C]C21[C])[O])[O];405.3332:[C]1[C]=C([C])C([C])([C][C])[C]2[C][C]C3([C])[C]([C][C]([C]3[C]([C])[C]([C][C][C]([C])[C][O])[O])[O])[C]12 434.33960995199993 CNP0219502 C27H46O4 81.0689:[C6H8]+H+;95.0867:[C7H10]+H+;97.1013:[C7H12]+H+;113.0592:[C6H11O2-2H]+;161.1325:[C12H16]+H+;243.1748:[C17H25O-2H]+;297.2414:[C18H32O3]+H+;405.3332:[C26H44O3]+H+ UHFFFAOYSA HJMSZKKOQIZOLJ 246.9873288198003 81.0689_231.8;95.0867_199.8;97.1013_219.8;113.0592_167.8;161.1325_239.8;243.1748_159.8;297.2414_243.8;405.3332_999.0 8 19 1860 1860_CNP0219502 0.9269971793336674 0.8717564813581781 InChI=1S/C27H46O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-25(29)23-27(30-2)22-21-26(31-27)19-17-24(28)18-20-26/h17-20,25,29H,3-16,21-23H2,1-2H3 1768.0;1604.0;796.0;796.0;1044.0;1244.0;1044.0;708.0;1044.0 2 81.0689:[C](=[C])[C]([C])[C][C];95.0867:[C](=[C])[C]([C]=[C])[C][C];97.1013:[C]([C])[C][C][C][C][C];113.0592:[C]1[C][C]OC1([C])O[C];149.0237:[C]1=[C]C([C]=[C][C]1O[C]O[C])=O;157.0848:[C]1[C][C]OC1([C][C]([C])[O])O[C];209.076:[C]1=[C]C([C]=[C]C12[C][C]C([C][C][O])([O])O2)=O;297.2414:[C]([C])[C][C][C][C][C][C][C][C][C][C]([C]C1([C][C][C]O1)O[C])[O];405.3332:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C]([C]C1([C][C]C([C]=[C])([C]=[C])O1)O[C])[O] 434.339609952 CNP0248023 C27H46O4 81.0689:[C6H7+H]+H+;95.0867:[C7H8+2H]+H+;97.1013:[C7H14-H]+;113.0592:[C6H9O2]+;149.0237:[C8H7O3-2H]+;157.0848:[C8H13O3]+;209.076:[C11H12O4]+H+;297.2414:[C18H33O3]+;405.3332:[C26H46O3-H]+ UHFFFAOYSA LOBKLUVDTHVJSR 237.6085908935065 81.0689_231.8;95.0867_199.8;97.1013_219.8;113.0592_167.8;149.0237_287.7;157.0848_163.8;209.076_159.8;297.2414_243.8;405.3332_999.0 9 19 1860 1860_CNP0248023 0.8593096633608663 0.8389580742741365 InChI=1S/C27H46O4/c1-16(2)7-6-8-17(3)19-9-10-20-22-24(30)23(29)21-15-18(28)11-12-26(21,5)27(22,31)14-13-25(19,20)4/h16-22,24,28,30-31H,6-15H2,1-5H3 1044.0;1044.0;696.0;796.0;1392.0;1144.0;1244.0;1592.0 2 81.0689:[C]1[C][C][C]([C])[C]1;95.0867:[C]1[C][C]C([C])([C])[C]1;97.1013:[C]([C][C][C][C])[C][C];113.0592:[C][C][C]([C][C][C]=O)[O];157.0848:[C]1[C][C]([C][C](C([C][O])=O)[C]1)[O];209.076:[C]1[C][C]([C][C]2C([C]([C]C([C])([C]12)[O])[O])=O)[O];297.2414:[C]([C][C][C]([C])[C]C1([C])[C][C][C]([C]([C]1)[C]([C]=O)[O])[O])[C]([C])[C];405.3332:[C]([C][C][C]([C])[C]1[C][C][C]2[C]3[C](C([C]([C])C([C])([C][C])C3([C][C]C12[C])[O])=O)[O])[C]([C])[C] 434.33960995199993 CNP0318063 C27H46O4 81.0689:[C6H9]+;95.0867:[C7H11]+;97.1013:[C7H14-H]+;113.0592:[C6H9O2]+;157.0848:[C8H11O3+H]+H+;209.076:[C11H15O4-2H]+;297.2414:[C18H30O3+2H]+H+;405.3332:[C26H44O3]+H+ UHFFFAOYSA HDWDAAVLZGJPEN 228.668957569933 81.0689_231.8;95.0867_199.8;97.1013_219.8;113.0592_167.8;157.0848_163.8;209.076_159.8;297.2414_243.8;405.3332_999.0 8 19 1860 1860_CNP0318063 0.8847375386060564 0.8372775605593948 InChI=1S/C27H46O4/c1-16(2)6-5-7-20(25(30)31)24-23(29)15-22-19-9-8-17-14-18(28)10-12-26(17,3)21(19)11-13-27(22,24)4/h16-24,28-29H,5-15H2,1-4H3,(H,30,31) 1492.0;896.0;696.0;696.0;1044.0;1044.0;1156.0;1492.0 2 81.0689:[C][C][C][C]([C])[C];95.0867:[C]([C][C][C])[C]([C])[C];97.1013:[C]([C][C][C])[C]([C])[C];113.0592:[C][C][C][C]([C])C(=O)[O];157.0848:[C][C][C][C]([C][C]([C])[O])C(=O)[O];161.1325:[C]1[C][C]2[C][C][C][C]C2([C])[C]([C])[C]1;297.2414:[C]([C][C][C]([C]1[C]([C][C]([C][C])C1([C])[C][C])[O])C(=O)[O])[C]([C])[C];405.3332:[C]([C][C][C]([C]1[C]([C][C]2[C]3[C][C][C]([C])C([C])([C][C])[C]3[C][C]C21[C])[O])C(=O)[O])[C]([C])[C] 434.33960995199993 CNP0135293 C27H46O4 81.0689:[C6H10-H]+;95.0867:[C7H13-2H]+;97.1013:[C7H13]+;113.0592:[C6H9O2]+;157.0848:[C8H13O3]+;161.1325:[C12H18-H]+;297.2414:[C18H31O3+H]+H+;405.3332:[C26H44O3]+H+ UHFFFAOYSA RFFGURXMMBLWTB 228.21091165427217 81.0689_231.8;95.0867_199.8;97.1013_219.8;113.0592_167.8;157.0848_163.8;161.1325_239.8;297.2414_243.8;405.3332_999.0 8 19 1860 1860_CNP0135293 0.9303600277356868 0.8338686692343474 InChI=1S/C27H46O4/c1-17(7-6-12-24(2,3)30)20-8-9-21-19-15-23(29)27(31)16-18(28)10-14-26(27,5)22(19)11-13-25(20,21)4/h17-18,20-21,23,28-31H,6-16H2,1-5H3 908.0;1044.0;696.0;1044.0;1044.0;796.0;1044.0;1756.0 2 81.0689:[C][C][C][C]([C])[C];95.0867:[C]1[C][C]C([C])([C])[C]1;97.1013:[C]([C])[C]([C])[C][C][C];113.0592:[C]1[C][C]([C][C]([C]1)[O])[O];157.0848:[C]1[C][C]([C]C([C][O])([C]1[C])[O])[O];161.1325:[C]1[C][C]([C][C])C2([C])[C][C][C]=[C][C]12;297.2414:[C]([C][C]C([C])([C])[O])[C]([C])[C]1[C][C][C]([C][C][C]([C][O])[O])[C]1[C];405.3332:[C]([C][C]C([C])([C])[O])[C]([C])[C]1[C][C][C]2C=3[C][C](C([C])(C([C])([C][C])C3[C][C]C12[C])[O])[O] 434.33960995199993 CNP0370768 C27H46O4 81.0689:[C6H11-2H]+;95.0867:[C7H11]+;97.1013:[C7H13]+;113.0592:[C6H9O2]+;157.0848:[C8H14O3-H]+;161.1325:[C12H17]+;297.2414:[C18H31O3+H]+H+;405.3332:[C26H44O3]+H+ UHFFFAOYSA OKHIHQSRFVSUFP 227.28177389438804 81.0689_231.8;95.0867_199.8;97.1013_219.8;113.0592_167.8;157.0848_163.8;161.1325_239.8;297.2414_243.8;405.3332_999.0 8 19 1860 1860_CNP0370768 0.886446220877059 0.8313955723702554 InChI=1S/C27H46O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-27(30-3)22-20-25(31-24-27)23-26(28)29-2/h4-7,20,22,25H,8-19,21,23-24H2,1-3H3 348.0;348.0;448.0;708.0;696.0;1156.0;1156.0 2 81.0689:[C]([C])=[C][C]=[C][C];95.0867:[C]([C])=[C][C]=[C][C][C];97.1013:[C]([C])=[C][C]=[C][C][C];113.0592:[C]1=[C][C]O[C][C]1O[C];157.0848:[C](=[C][C][C]C(=O)O[C])[C]O[C];297.2414:[C]([C])[C][C][C][C][C][C][C][C][C]([C]=[C][C][C]C(=O)O[C])O[C];405.3332:[C]([C])=[C][C]=[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]([C]=[C][C][C]C(=O)O[C])O[C] 434.339609952 CNP0228904 C27H46O4 81.0689:[C6H9]+;95.0867:[C7H11]+;97.1013:[C7H11+H]+H+;113.0592:[C6H8O2]+H+;157.0848:[C8H11O3+H]+H+;297.2414:[C18H31O3+H]+H+;405.3332:[C26H44O3]+H+ UHFFFAOYSA ZGOVEAPLOYTARH 226.60769911136543 81.0689_231.8;95.0867_199.8;97.1013_219.8;113.0592_167.8;157.0848_163.8;297.2414_243.8;405.3332_999.0 7 19 1860 1860_CNP0228904 0.884551422594047 0.8257134165696507 InChI=1S/C27H46O4/c1-17-7-8-20-19(11-15-26(20,5)29)24(2,3)18(17)9-10-21-25(4)14-13-23(28)31-22(25)12-16-27(21,6)30/h7,18-23,28-30H,8-16H2,1-6H3 1044.0;1044.0;708.0;1144.0;796.0;1492.0;1244.0;1492.0 2 81.0689:[C][C]=C([C])[C][C];95.0867:C([C])(=[C])[C][C]([C])[C];97.1013:C([C])(=[C])[C][C]([C])[C];113.0592:[C]1[C][C]([O])O[C][C]1[C];157.0848:[C]([C][C]([C][C])O[C][O])[C]([C])[O];161.1325:[C]1[C]=C([C])[C]([C])C([C])([C])[C]([C])[C]1;297.2414:[C]([C][C]C([C])([C])[C])[C]1C2([C])[C][C][C]([O])O[C]2[C][C]C1([C])[O];405.3332:[C]1[C]=C([C])[C]([C][C][C]2C([C])([C][C])[C]([C][C]C2([C])[O])[O])C([C])([C])[C]3[C][C]C([C])([C]13)[O] 434.33960995199993 CNP0167351 C27H46O4 81.0689:[C6H9]+;95.0867:[C7H11]+;97.1013:[C7H11+H]+H+;113.0592:[C6H10O2-H]+;157.0848:[C8H14O3-H]+;161.1325:[C12H19-2H]+;297.2414:[C18H31O3+H]+H+;405.3332:[C26H44O3]+H+ UHFFFAOYSA QHUWGQUBUQPIRE 225.0589534904375 81.0689_231.8;95.0867_199.8;97.1013_219.8;113.0592_167.8;157.0848_163.8;161.1325_239.8;297.2414_243.8;405.3332_999.0 8 19 1860 1860_CNP0167351 0.8917536336944417 0.8147516531718701 InChI=1S/C23H42N6O2/c1-2-3-4-5-6-7-8-9-13-18-20(19-14-12-16-29(19)23(26)28-18)21(30)31-17-11-10-15-27-22(24)25/h18H,2-17H2,1H3,(H2,26,28)(H4,24,25,27) 1201.0;1201.0;796.0;1015.0;1265.0;1213.0;448.0;1465.0;1222.0 2 81.0689:[C]([C])[C][C][C][C];95.0867:[C]([C])[C][C][C][C][C];97.1013:[C]([C])[C][C][C][C][C];113.0592:[C]([C][C])[C]OC([C])=O;149.0237:[C]1[C][C]N(C1=[C]C(=O)[O])[C]=[N];157.0848:[C]([C][C][N]C(=[N])[N])[C]O[C]=O;243.1748:[C]([C])[C][C]([C]C(=O)O[C][C][C][C][N]C(=[N])[N])[N];297.2414:[C]([C])[C][C][C][C][C][C][C][C][C]([C]C(=O)O[C][C][C][C][N])[N];405.3332:[C]([C])[C][C][C][C][C][C][C][C][C]C(=C1[C][C][C]N1[C]=[N])C(=O)O[C][C][C][C][N][C]=[N] 434.336924584 CNP0429360 C23H42N6O2 81.0689:[C6H11-2H]+;95.0867:[C7H13-2H]+;97.1013:[C7H14-H]+;113.0592:[C6H8O2]+H+;149.0237:[C7H7N2O2-2H]+;157.0848:[C6H12N3O2-H]+;243.1748:[C11H20N4O2+2H]+H+;297.2414:[C17H32N2O2]+H+;405.3332:[C23H39N4O2+H]+H+ UHFFFAOYSA GZDREYMWXMUQFI 222.071182007974 81.0689_231.8;95.0867_199.8;97.1013_219.8;113.0592_167.8;149.0237_287.7;157.0848_163.8;243.1748_159.8;297.2414_243.8;405.3332_999.0 9 19 1860 1860_CNP0429360 0.7879064824348446 0.8068313343526688 InChI=1S/C27H46O4/c1-17(2)6-11-24(30)18(3)22-9-10-23(27(22,5)14-15-28)21-8-7-19-16-20(29)12-13-26(19,4)25(21)31/h7,17-18,20-24,28-30H,6,8-16H2,1-5H3 808.0;1392.0;696.0;1592.0;1392.0;696.0 2 81.0689:[C]([C][C]([C])[C])[C];95.0867:[C][C]=C([C])[C]([C])[C];97.1013:[C][C]=C([C])[C]([C])[C];113.0592:[C]([C][C][O])[C]([C])[C]=O;297.2414:[C]1[C][C]([C]([C])[C]([C][C][C]([C])[C])[O])C([C])([C][C][O])[C]1[C][C]=O;405.3332:[C]1[C]=C([C])C([C])([C][C])C([C]1[C]2[C][C][C]([C]([C])[C]([C][C][C]([C])[C])[O])C2([C])[C][C][O])=O 434.33960995199993 CNP0160955 C27H46O4 81.0689:[C6H10-H]+;95.0867:[C7H10]+H+;97.1013:[C7H10+2H]+H+;113.0592:[C6H9O2]+;297.2414:[C18H32O3]+H+;405.3332:[C26H44O3]+H+ UHFFFAOYSA UKIITENPLDPEOU 219.9123958855861 81.0689_231.8;95.0867_199.8;97.1013_219.8;113.0592_167.8;297.2414_243.8;405.3332_999.0 6 19 1860 1860_CNP0160955 0.9039777181363727 0.8034178151287952 InChI=1S/C27H46O4/c1-6-18-22-14-17(28)9-11-27(22,5)21-10-12-26(4)19(15(2)13-16(3)25(30)31)7-8-20(26)23(21)24(18)29/h15-24,28-29H,6-14H2,1-5H3,(H,30,31) 1044.0;1044.0;696.0;1044.0;1044.0;1244.0;1492.0 2 81.0689:[C]1[C][C][C]([C])[C]1;95.0867:[C]1[C][C]C([C])([C])[C]1;97.1013:[C]([C])([C][C][C])[C][C];113.0592:[C]([C][C]([C])C(=O)[O])[C];161.1325:[C]1[C][C]([C][C])C2([C])[C][C][C][C][C]12;297.2414:[C]([C])[C][C]([C][C]([C])C([C])([C])[C]([C])[C]([C])[C][C]([C])C(=O)[O])[O];405.3332:[C]([C])[C]1[C]([C])C([C])([C][C])[C]2[C][C]C3([C])[C]([C][C][C]3[C]2[C]1[O])[C]([C])[C][C]([C])C(=O)[O] 434.33960995199993 CNP0079994 C27H46O4 81.0689:[C6H9]+;95.0867:[C7H11]+;97.1013:[C7H12]+H+;113.0592:[C6H9O2]+;161.1325:[C12H19-2H]+;297.2414:[C18H31O3+H]+H+;405.3332:[C26H44O3]+H+ UHFFFAOYSA HSINOMROUCMIEA 218.98199673155992 81.0689_231.8;95.0867_199.8;97.1013_219.8;113.0592_167.8;161.1325_239.8;297.2414_243.8;405.3332_999.0 7 19 1860 1860_CNP0079994 0.9313715853780788 0.8016989053317419 InChI=1S/C27H46O4/c1-16(15-28)7-12-27(30)17(2)24-23(31-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28-30H,5-15H2,1-4H3 1492.0;1056.0;696.0;1256.0;1044.0;1156.0;1492.0 2 81.0689:[C][C][C][C]([C])[C];95.0867:[C]1[C][C][C][C][C]1[C];97.1013:[C]1[C][C][C][C][C]1[C];113.0592:[C]1([C])[C][C]OC1([C])[O];161.1325:[C]1[C][C]2[C][C][C][C]C2([C])[C]([C])[C]1;297.2414:[C]([C])C1([C])[C]([C][C]2[C]1[C]([C])C([C][C][C]([C])[C][O])([O])O2)[C][C];405.3332:[C]1[C][C]([C])C([C])([C][C])[C]2[C][C]C3([C])[C]([C][C]4[C]3[C]([C])C([C][C][C]([C])[C][O])([O])O4)[C]12 434.339609952 CNP0160485 C27H46O4 81.0689:[C6H10-H]+;95.0867:[C7H10]+H+;97.1013:[C7H10+2H]+H+;113.0592:[C6H9O2]+;161.1325:[C12H18-H]+;297.2414:[C18H31O3+H]+H+;405.3332:[C26H44O3]+H+ UHFFFAOYSA BLAWZIKKZHLPBD 218.5134854632358 81.0689_231.8;95.0867_199.8;97.1013_219.8;113.0592_167.8;161.1325_239.8;297.2414_243.8;405.3332_999.0 7 19 1860 1860_CNP0160485 0.8203477017440425 0.7911344799782738 InChI=1S/C27H46O4/c1-17(2)7-6-8-18(3)21-9-10-22(26(21,4)13-14-28)20-16-24(30)23-15-19(29)11-12-27(23,5)25(20)31/h16-19,21-24,28-30H,6-15H2,1-5H3 1244.0;1156.0;696.0;796.0;1392.0;1144.0;1592.0 2 81.0689:[C]([C])[C]([C])[C][C];95.0867:[C]1[C][C][C][C][C]1[C];97.1013:[C]([C][C][C][C])[C][C];113.0592:[C]([C][C][O])[C]([C])[C]=O;157.0848:[C]1[C][C]([C][C]([C][O])[C]1[C]=O)[O];297.2414:[C]([C][C][C]([C])[C]C([C])([C][C][O])[C]C(=[C][C][O])[C]=O)[C]([C])[C];405.3332:[C]([C][C][C]([C])[C]1[C][C][C](C2=[C][C]([C]([C])C([C])([C][C])C2=O)[O])C1([C])[C][C][O])[C]([C])[C] 434.33960995199993 CNP0242030 C27H46O4 81.0689:[C6H11-2H]+;95.0867:[C7H9+H]+H+;97.1013:[C7H14-H]+;113.0592:[C6H9O2]+;157.0848:[C8H11O3+H]+H+;297.2414:[C18H30O3+2H]+H+;405.3332:[C26H44O3]+H+ UHFFFAOYSA JBBOTAYOANLXIB 215.63401364339185 81.0689_231.8;95.0867_199.8;97.1013_219.8;113.0592_167.8;157.0848_163.8;297.2414_243.8;405.3332_999.0 7 19 1860 1860_CNP0242030 0.8906598561959596 0.7903786399588286 InChI=1S/C27H46O4/c1-3-23(2)19-16-14-12-10-8-6-4-5-7-9-11-13-15-17-22-31-27(30)24-20-18-21-25(28)26(24)29/h18,20-21,23,28-29H,3-17,19,22H2,1-2H3 1191.0;796.0;796.0;820.0;708.0;1672.0;348.0;1672.0 2 97.1013:[C]([C])[C][C][C]([C])[C];113.0592:[C]([C])[C][C][C]O[C]=O;135.0017:[c]1[c][c][c]c(c1C(=O)[O])[O];149.0237:[c]1[c][c][c]c(c1C(=O)O[C])[O];157.0848:[C]([C])[C][C][C]OC([c][c][O])=O;209.076:[C]([C])[C][C]OC(c1[c][c][c]c(c1[O])[O])=O;297.2414:[C]([C][C][C][C][C][C][C])[C][C][C][C][C][C][C]OC([c][c][O])=O;405.3332:[C]([C][C][C][C][C][C][C][C][C]([C])[C])[C][C][C][C][C][C][C]O[C]c1[c][c][c]c(c1[O])[O] 434.33960995199993 CNP0260359 C27H46O4 97.1013:[C7H14-H]+;113.0592:[C6H10O2-H]+;135.0017:[C7H4O3-H]+;149.0237:[C8H5O3]+;157.0848:[C8H11O3+H]+H+;209.076:[C11H13O4]+;297.2414:[C18H31O3+H]+H+;405.3332:[C26H43O3+H]+H+ UHFFFAOYSA PXSMFASSTNYNAH 215.4279995949715 97.1013_219.8;113.0592_167.8;135.0017_215.8;149.0237_287.7;157.0848_163.8;209.076_159.8;297.2414_243.8;405.3332_999.0 8 19 1860 1860_CNP0260359 0.8544742602720183 0.7756052836461166 InChI=1S/C27H46O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(28)30-22-20-26(2,3)23-19-25(29)31-27(23,4)21-22/h19,22H,5-18,20-21H2,1-4H3 1256.0;808.0;796.0;808.0;696.0;1520.0 2 81.0689:[C]([C][C]([C])[C])[C];97.1013:[C]([C])[C][C][C][C][C];113.0592:[C]([C])[C][C][C]C(=O)[O];209.076:[C]1([C][C]([C])C2=[C]C(=O)OC2([C])[C]1)O[C]=O;297.2414:[C]([C])[C][C][C][C][C][C]C(=O)O[C]1[C]C([C])([C])[C]C([C])([C]1)[O];405.3332:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C]C(=O)O[C]1[C]C([C])([C])C(=[C])C([C])([C]1)[O] 434.339609952 CNP0328982 C27H46O4 81.0689:[C6H11-2H]+;97.1013:[C7H14-H]+;113.0592:[C6H10O2-H]+;209.076:[C11H12O4]+H+;297.2414:[C18H30O3+2H]+H+;405.3332:[C26H46O3-H]+ UHFFFAOYSA TUSWWSUBXAJODB 211.40132878575392 81.0689_231.8;97.1013_219.8;113.0592_167.8;209.076_159.8;297.2414_243.8;405.3332_999.0 6 19 1860 1860_CNP0328982 0.9662804367368617 0.7730348101092365 InChI=1S/C27H46O4/c1-16(2)7-6-8-17(3)20-9-10-21-19-14-24(30)27(31)15-18(28)13-23(29)26(27,5)22(19)11-12-25(20,21)4/h16-22,24,28,30-31H,6-15H2,1-5H3 1044.0;1044.0;696.0;796.0;1392.0;1256.0;1244.0;1244.0 2 81.0689:[C]1[C][C][C]([C])[C]1;95.0867:[C]1[C][C]C([C])([C])[C]1;97.1013:[C]([C][C][C][C])[C][C];113.0592:[C]([C]C([C][C])=O)([C])[O];157.0848:[C]1[C]C([C]([C])C([C]1)([C][O])[O])=O;161.1325:[C]1[C][C]([C][C])C2([C])[C][C][C][C][C]12;209.076:[C]1([C]C([C]2[C]([C])[C][C][C](C2([C]1)[O])[O])=O)[O];405.3332:[C]([C][C][C]([C])[C]1[C][C][C]2[C]3[C][C](C([C])(C([C])([C]3[C][C]C12[C])C([C])=O)[O])[O])[C]([C])[C] 434.339609952 CNP0138241 C27H46O4 81.0689:[C6H9]+;95.0867:[C7H11]+;97.1013:[C7H14-H]+;113.0592:[C6H9O2]+;157.0848:[C8H10O3+2H]+H+;161.1325:[C12H19-2H]+;209.076:[C11H15O4-2H]+;405.3332:[C26H44O3]+H+ UHFFFAOYSA NGKGCAWHVVDTNN 210.7007127214196 81.0689_231.8;95.0867_199.8;97.1013_219.8;113.0592_167.8;157.0848_163.8;161.1325_239.8;209.076_159.8;405.3332_999.0 8 19 1860 1860_CNP0138241 0.8542947211684789 0.7725666701164883 InChI=1S/C27H46O4/c1-16(2)7-6-8-17(3)20-9-10-21-19-14-24(30)27(31)15-18(28)13-23(29)26(27,5)22(19)11-12-25(20,21)4/h16-23,28-29,31H,6-15H2,1-5H3 1044.0;1044.0;696.0;796.0;1492.0;1256.0;1244.0;1244.0 2 81.0689:[C]1[C][C][C]([C])[C]1;95.0867:[C]1[C][C]C([C])([C])[C]1;97.1013:[C]([C][C][C][C])[C][C];113.0592:[C]([C])([C]([C])[C]([C])[O])[O];157.0848:[C]1[C][C]([C]([C])C([C]1)([C]=O)[O])[O];161.1325:[C]1[C][C]([C][C])C2([C])[C][C][C][C][C]12;209.076:[C]1([C][C]([C]2[C]([C])[C][C]C(C2([C]1)[O])=O)[O])[O];405.3332:[C]([C][C][C]([C])[C]1[C][C][C]2[C]3[C]C(C([C])(C([C])([C]3[C][C]C12[C])[C]([C])[O])[O])=O)[C]([C])[C] 434.33960995199993 CNP0418038 C27H46O4 81.0689:[C6H9]+;95.0867:[C7H11]+;97.1013:[C7H14-H]+;113.0592:[C6H10O2-H]+;157.0848:[C8H10O3+2H]+H+;161.1325:[C12H19-2H]+;209.076:[C11H15O4-2H]+;405.3332:[C26H44O3]+H+ UHFFFAOYSA SJBPBUGDAAYBRC 210.573115064968 81.0689_231.8;95.0867_199.8;97.1013_219.8;113.0592_167.8;157.0848_163.8;161.1325_239.8;209.076_159.8;405.3332_999.0 8 19 1860 1860_CNP0418038 0.8544422557335339 0.7643152484688095 InChI=1S/C27H46O4/c1-15(5-8-23-16(2)14-31-23)19-6-7-20-25-21(13-24(30)27(19,20)4)26(3)10-9-18(28)11-17(26)12-22(25)29/h15-25,28-30H,5-14H2,1-4H3 1044.0;1056.0;696.0;1044.0;1492.0;1492.0 2 81.0689:[C]1[C][C][C]([C])[C]1;95.0867:[C]1[C][C][C][C][C]1[C];97.1013:[C][C][C][C]([C])[C][C];113.0592:[C]([C][C][O])[C][C]([C])[O];297.2414:[C]([C][C]([C])[C]([C])C([C])([C]([C])[C][C]([C])[O])[C][O])[C]1[C]([C])[C]O1;405.3332:[C]1[C][C]([C]([C])[C][C][C]2[C]([C])[C]O2)C3([C])[C]1[C]4[C]([C][C]3[O])C([C])([C][C])[C]([C])[C][C]4[O] 434.33960995199993 CNP0108317 C27H46O4 81.0689:[C6H9]+;95.0867:[C7H10]+H+;97.1013:[C7H13]+;113.0592:[C6H10O2-H]+;297.2414:[C18H31O3+H]+H+;405.3332:[C26H44O3]+H+ UHFFFAOYSA RGPNYVBWRHBEEH 208.32408255130247 81.0689_231.8;95.0867_199.8;97.1013_219.8;113.0592_167.8;297.2414_243.8;405.3332_999.0 6 19 1860 1860_CNP0108317 0.863246668022577 0.7643152484688095 InChI=1S/C27H46O4/c1-16(5-4-6-17-14-31-15-17)20-7-8-21-25-22(13-24(30)27(20,21)3)26(2)10-9-19(28)11-18(26)12-23(25)29/h16-25,28-30H,4-15H2,1-3H3 1044.0;1056.0;696.0;1044.0;1492.0;1492.0 2 81.0689:[C]1[C][C][C]([C])[C]1;95.0867:[C]1[C][C][C][C][C]1[C];97.1013:[C]([C])[C]([C])[C][C][C];113.0592:[C]([C][C][O])[C][C]([C])[O];297.2414:[C]([C][C][C]1[C]O[C]1)[C]([C])[C]([C])C([C])([C]([C])[C][C]([C])[O])[C][O];405.3332:[C]([C][C][C]1[C]O[C]1)[C]([C])[C]2[C][C][C]3[C]4[C]([C][C](C23[C])[O])C([C])([C][C])[C]([C])[C][C]4[O] 434.33960995199993 CNP0301708 C27H46O4 81.0689:[C6H9]+;95.0867:[C7H10]+H+;97.1013:[C7H13]+;113.0592:[C6H10O2-H]+;297.2414:[C18H31O3+H]+H+;405.3332:[C26H44O3]+H+ UHFFFAOYSA UHVWHYLAKWRVGN 208.32408255130247 81.0689_231.8;95.0867_199.8;97.1013_219.8;113.0592_167.8;297.2414_243.8;405.3332_999.0 6 19 1860 1860_CNP0301708 0.8532340953863418 0.7640801663575126 InChI=1S/C27H46O4/c1-15(2)22(29)7-6-16(3)20-14-24(31)25-18-13-23(30)21-12-17(28)8-10-26(21,4)19(18)9-11-27(20,25)5/h6-7,15-25,28-31H,8-14H2,1-5H3 708.0;1156.0;696.0;1392.0;1492.0;1492.0 2 81.0689:[C](=[C])[C][C]([C])[C];95.0867:[C]1[C][C][C][C][C]1[C];97.1013:[C]([C])[C]([C])[C][C][C];113.0592:[C]([C][C][C]([C][C])[O])[O];297.2414:[C](=[C][C]([C])[C]1[C][C]([C]([C][C][C][O])C1([C])[C])[O])[C]([C]([C])[C])[O];405.3332:[C](=[C][C]([C])[C]1[C][C]([C]2[C]3[C][C]([C]([C])C([C])([C][C])[C]3[C][C]C12[C])[O])[O])[C]([C]([C])[C])[O] 434.339609952 CNP0239271 C27H46O4 81.0689:[C6H9]+;95.0867:[C7H9+H]+H+;97.1013:[C7H12]+H+;113.0592:[C6H10O2-H]+;297.2414:[C18H31O3+H]+H+;405.3332:[C26H44O3]+H+ UHFFFAOYSA PNJDDNGAXOYFJN 208.2600078579633 81.0689_231.8;95.0867_199.8;97.1013_219.8;113.0592_167.8;297.2414_243.8;405.3332_999.0 6 19 1860 1860_CNP0239271 0.8714841649504965 0.7630964371587933 InChI=1S/C27H46O4/c1-15(2)22(29)7-6-16(3)20-14-24(31)25-18-13-23(30)21-12-17(28)8-10-26(21,4)19(18)9-11-27(20,25)5/h15-23,25,28-30H,6-14H2,1-5H3 908.0;1156.0;696.0;1392.0;1392.0;1492.0 2 81.0689:[C]([C])[C][C]([C])[C];95.0867:[C]1[C][C][C][C][C]1[C];97.1013:[C]([C])[C]([C])[C][C][C];113.0592:[C]([C][C][O])[C]C([C])=O;297.2414:[C]([C][C]([C])[C]1[C]C([C]([C][C][C][O])C1([C])[C])=O)[C]([C]([C])[C])[O];405.3332:[C]([C][C]([C])[C]1[C]C([C]2[C]3[C][C]([C]([C])C([C])([C][C])[C]3[C][C]C12[C])[O])=O)[C]([C]([C])[C])[O] 434.33960995199993 CNP0390350 C27H46O4 81.0689:[C6H11-2H]+;95.0867:[C7H9+H]+H+;97.1013:[C7H12]+H+;113.0592:[C6H8O2]+H+;297.2414:[C18H31O3+H]+H+;405.3332:[C26H44O3]+H+ UHFFFAOYSA FHNDIJNVQICWKQ 207.9918796435744 81.0689_231.8;95.0867_199.8;97.1013_219.8;113.0592_167.8;297.2414_243.8;405.3332_999.0 6 19 1860 1860_CNP0390350 0.8843097825908363 0.7453088081345939 InChI=1S/C27H46O4/c1-16(2)7-6-8-17(3)19-9-10-20-24(19,4)13-12-21-25(5)14-11-18(28)15-26(25,30)22(29)23-27(20,21)31-23/h16-23,28-30H,6-15H2,1-5H3 1044.0;1044.0;696.0;796.0;1044.0;796.0;1244.0 2 81.0689:[C]1[C][C][C]([C])[C]1;95.0867:[C]1[C][C]C([C])([C])[C]1;97.1013:[C]([C][C][C][C])[C][C];113.0592:[C]1[C][C]([C][C]([C]1)[O])[O];157.0848:[C]1[C][C]([C]C([C][O])([C]1[C])[O])[O];209.076:[C]1[C][C]([C]C2([C]([C]3[C]([C]([C])[C]12)O3)[O])[O])[O];405.3332:[C]([C][C][C]([C])[C]1[C][C][C]2C1([C])[C][C][C]3C([C])([C][C])C([C])([C]([C]4C23O4)[O])[O])[C]([C])[C] 434.33960995199993 CNP0017691 C27H46O4 81.0689:[C6H9]+;95.0867:[C7H11]+;97.1013:[C7H14-H]+;113.0592:[C6H9O2]+;157.0848:[C8H14O3-H]+;209.076:[C11H15O4-2H]+;405.3332:[C26H44O3]+H+ UHFFFAOYSA DBJWGAREGVFGBK 203.1436295207974 81.0689_231.8;95.0867_199.8;97.1013_219.8;113.0592_167.8;157.0848_163.8;209.076_159.8;405.3332_999.0 7 19 1860 1860_CNP0017691 0.8018842678710387 0.7453088081345939 InChI=1S/C27H46O4/c1-17(2)7-6-8-18(3)20-9-10-21-22-15-23(29)27(31)16-19(28)11-12-25(27,5)26(22,30)14-13-24(20,21)4/h15,17-21,23,28-31H,6-14,16H2,1-5H3 1044.0;1044.0;696.0;796.0;1044.0;796.0;1244.0 2 81.0689:[C]1[C][C][C]([C])[C]1;95.0867:[C]1[C][C]C([C])([C])[C]1;97.1013:[C]([C][C][C][C])[C][C];113.0592:[C]1[C][C]([C][C]([C]1)[O])[O];157.0848:[C]1[C][C]([C]C([C][O])([C]1[C])[O])[O];209.076:[C]1[C][C]([C]C2([C]([C]=[C]C([C])([C]12)[O])[O])[O])[O];405.3332:[C]([C][C][C]([C])[C]1[C][C][C]2C3=[C][C](C([C])(C([C])([C][C])C3([C][C]C12[C])[O])[O])[O])[C]([C])[C] 434.33960995199993 CNP0290115 C27H46O4 81.0689:[C6H9]+;95.0867:[C7H11]+;97.1013:[C7H14-H]+;113.0592:[C6H9O2]+;157.0848:[C8H14O3-H]+;209.076:[C11H15O4-2H]+;405.3332:[C26H44O3]+H+ UHFFFAOYSA GOMPWPOKPPQMCD 203.1436295207974 81.0689_231.8;95.0867_199.8;97.1013_219.8;113.0592_167.8;157.0848_163.8;209.076_159.8;405.3332_999.0 7 19 1860 1860_CNP0290115 0.8306831124400018 0.7383574598283664 InChI=1S/C27H46O4/c1-16(2)7-6-8-17(3)20-9-10-21-19-13-23(30)27(31)14-18(28)11-12-26(27,5)24(19)22(29)15-25(20,21)4/h6,8,16-24,28-31H,7,9-15H2,1-5H3 1044.0;796.0;696.0;696.0;1044.0;796.0;1244.0 2 81.0689:[C](=[C])[C]([C])[C][C];95.0867:[C]([C]=[C][C][C])[C][C];97.1013:[C]([C]=[C][C][C])[C][C];113.0592:[C]1[C][C]([C][C]([C]1)[O])[O];157.0848:[C]1[C][C]([C]C([C][O])([C]1[C])[O])[O];161.1325:[C][C]=[C][C]([C])[C]1[C][C][C]C1([C])[C];405.3332:[C]([C]=[C][C]([C])[C]1[C][C][C]2[C]3[C][C](C([C])(C([C])([C][C])[C]3[C]([C]C12[C])[O])[O])[O])[C]([C])[C] 434.33960995199993 CNP0180736 C27H46O4 81.0689:[C6H9]+;95.0867:[C7H12-H]+;97.1013:[C7H12]+H+;113.0592:[C6H9O2]+;157.0848:[C8H14O3-H]+;161.1325:[C12H19-2H]+;405.3332:[C26H44O3]+H+ UHFFFAOYSA GBASRNPKZKITEM 201.24894894064343 81.0689_231.8;95.0867_199.8;97.1013_219.8;113.0592_167.8;157.0848_163.8;161.1325_239.8;405.3332_999.0 7 19 1860 1860_CNP0180736 0.8608404292644095 0.7383574598283664 InChI=1S/C27H46O4/c1-16(2)7-6-8-17(3)19-9-10-20-22-21(12-13-25(19,20)4)26(5)14-11-18(28)15-27(26,31)24(30)23(22)29/h6,8,16-24,28-31H,7,9-15H2,1-5H3 1044.0;796.0;696.0;696.0;1044.0;796.0;1244.0 2 81.0689:[C](=[C])[C]([C])[C][C];95.0867:[C]([C]=[C][C][C])[C][C];97.1013:[C]([C]=[C][C][C])[C][C];113.0592:[C]1[C][C]([C][C]([C]1)[O])[O];157.0848:[C]1[C][C]([C]C([C][O])([C]1[C])[O])[O];161.1325:[C](=[C])[C]([C])[C]1[C][C][C]C1([C])[C][C];405.3332:[C]([C]=[C][C]([C])[C]1[C][C][C]2[C]3[C]([C][C]C12[C])C([C])([C][C])C([C])([C]([C]3[O])[O])[O])[C]([C])[C] 434.33960995199993 CNP0428039 C27H46O4 81.0689:[C6H9]+;95.0867:[C7H12-H]+;97.1013:[C7H12]+H+;113.0592:[C6H9O2]+;157.0848:[C8H14O3-H]+;161.1325:[C12H19-2H]+;405.3332:[C26H44O3]+H+ UHFFFAOYSA CQBAYOLDCHPOLB 201.24894894064343 81.0689_231.8;95.0867_199.8;97.1013_219.8;113.0592_167.8;157.0848_163.8;161.1325_239.8;405.3332_999.0 7 19 1860 1860_CNP0428039 0.8607915281834522 0.7383574598283664 InChI=1S/C27H46O4/c1-16(2)7-6-8-17(3)20-9-10-21-19-13-23(30)27(31)14-18(28)11-12-26(27,5)24(19)22(29)15-25(20,21)4/h6-7,16-24,28-31H,8-15H2,1-5H3 1044.0;796.0;696.0;696.0;1044.0;796.0;1244.0 2 81.0689:[C]=[C][C][C]([C])[C];95.0867:[C](=[C][C][C][C])[C][C];97.1013:[C](=[C][C][C][C])[C][C];113.0592:[C]1[C][C]([C][C]([C]1)[O])[O];157.0848:[C]1[C][C]([C]C([C][O])([C]1[C])[O])[O];161.1325:[C]=[C][C][C]([C])[C]1[C][C][C]C1([C])[C];405.3332:[C](=[C][C][C]([C])[C]1[C][C][C]2[C]3[C][C](C([C])(C([C])([C][C])[C]3[C]([C]C12[C])[O])[O])[O])[C]([C])[C] 434.33960995199993 CNP0431650 C27H46O4 81.0689:[C6H9]+;95.0867:[C7H12-H]+;97.1013:[C7H12]+H+;113.0592:[C6H9O2]+;157.0848:[C8H14O3-H]+;161.1325:[C12H19-2H]+;405.3332:[C26H44O3]+H+ UHFFFAOYSA MRPNRJGKFQKVLM 201.24894894064343 81.0689_231.8;95.0867_199.8;97.1013_219.8;113.0592_167.8;157.0848_163.8;161.1325_239.8;405.3332_999.0 7 19 1860 1860_CNP0431650 0.8607915281834522 0.7362265531922917 InChI=1S/C27H46O4/c1-17(7-6-12-24(2,3)30)20-8-9-21-19-15-23(29)27(31)16-18(28)10-14-26(27,5)22(19)11-13-25(20,21)4/h17-18,20,22-23,28-31H,6-16H2,1-5H3 908.0;1244.0;696.0;1044.0;1044.0;796.0;1044.0 2 81.0689:[C][C][C][C]([C])[C];95.0867:[C]([C])[C]([C])[C][C][C];97.1013:[C]([C])[C]([C])[C][C][C];113.0592:[C]1[C][C]([C][C]([C]1)[O])[O];157.0848:[C]1[C][C]([C]C([C][O])([C]1[C])[O])[O];161.1325:[C]1[C][C]([C][C])C2([C])[C][C][C][C]=C12;405.3332:[C]([C][C]C([C])([C])[O])[C]([C])[C]1[C][C]C2=C3[C][C](C([C])(C([C])([C][C])[C]3[C][C]C12[C])[O])[O] 434.33960995199993 CNP0126455 C27H46O4 81.0689:[C6H11-2H]+;95.0867:[C7H13-2H]+;97.1013:[C7H13]+;113.0592:[C6H9O2]+;157.0848:[C8H14O3-H]+;161.1325:[C12H17]+;405.3332:[C26H44O3]+H+ UHFFFAOYSA CMHZEZSZYMDGID 200.66814256414884 81.0689_231.8;95.0867_199.8;97.1013_219.8;113.0592_167.8;157.0848_163.8;161.1325_239.8;405.3332_999.0 7 19 1860 1860_CNP0126455 0.8505284084889491 0.7357766469824825 InChI=1S/C27H46O4/c1-16(2)6-5-7-17(15-28)19-10-11-20-18-8-9-22-24(30)25(31)23(29)14-27(22,4)21(18)12-13-26(19,20)3/h17-25,28-31H,1,5-15H2,2-4H3 1044.0;796.0;696.0;696.0;1492.0;796.0;1244.0 2 81.0689:[C]1[C][C][C]([C])[C]1;95.0867:[C]([C][C][C])C(=[C])[C];97.1013:[C]([C][C][C])C(=[C])[C];113.0592:[C]([C][C])[C][C]([C][O])[O];157.0848:[C]1([C])[C]([C]([C]([C][C]1[C])[O])[O])[O];161.1325:[C][C][C]1[C]2[C][C][C]C2([C])[C][C][C]1;405.3332:[C]([C][C][C]([C][O])[C]1[C][C][C]2[C]3[C][C][C]([C]([C][O])[O])C([C])([C])[C]3[C][C]C12[C])C(=[C])[C] 434.33960995199993 CNP0018642 C27H46O4 81.0689:[C6H9]+;95.0867:[C7H12-H]+;97.1013:[C7H12]+H+;113.0592:[C6H10O2-H]+;157.0848:[C8H14O3-H]+;161.1325:[C12H19-2H]+;405.3332:[C26H44O3]+H+ UHFFFAOYSA HNQRMOJTAJJNGJ 200.54551476288435 81.0689_231.8;95.0867_199.8;97.1013_219.8;113.0592_167.8;157.0848_163.8;161.1325_239.8;405.3332_999.0 7 19 1860 1860_CNP0018642 0.8283472879243781 0.7357766469824825 InChI=1S/C27H46O4/c1-17(2)6-5-7-18(16-28)20-8-9-21-19-10-15-27(31)24(30)23(29)12-14-26(27,4)22(19)11-13-25(20,21)3/h18-24,28-31H,1,5-16H2,2-4H3 1044.0;796.0;696.0;696.0;1492.0;796.0;1244.0 2 81.0689:[C]1[C][C][C]([C])[C]1;95.0867:[C]([C][C][C])C(=[C])[C];97.1013:[C]([C][C][C])C(=[C])[C];113.0592:[C]([C])[C]([C])[C]([C][O])[O];157.0848:[C]1[C][C]([C](C([C])([C]1[C])[O])[O])[O];161.1325:[C]1[C][C]C2([C])[C][C][C][C]([C][C])[C]12;405.3332:[C]([C][C][C]([C][O])[C]1[C][C][C]2[C]3[C][C]C([C][O])(C([C])([C][C])[C]3[C][C]C12[C])[O])C(=[C])[C] 434.33960995199993 CNP0018643 C27H46O4 81.0689:[C6H9]+;95.0867:[C7H12-H]+;97.1013:[C7H12]+H+;113.0592:[C6H10O2-H]+;157.0848:[C8H14O3-H]+;161.1325:[C12H19-2H]+;405.3332:[C26H44O3]+H+ UHFFFAOYSA MCRKOLHFMSSLCG 200.54551476288435 81.0689_231.8;95.0867_199.8;97.1013_219.8;113.0592_167.8;157.0848_163.8;161.1325_239.8;405.3332_999.0 7 19 1860 1860_CNP0018643 0.8283472879243781 0.734317274192897 InChI=1S/C27H46O4/c1-16(2)5-8-23(29)17(3)20-6-7-21-19-13-24-27(30)14-18(28)9-12-26(27,15-31-24)22(19)10-11-25(20,21)4/h16-24,28-30H,5-15H2,1-4H3 808.0;1044.0;696.0;1144.0;1392.0;696.0;1244.0 2 81.0689:[C]([C][C]([C])[C])[C];95.0867:[C]1[C][C]C([C])([C])[C]1;97.1013:[C]1[C][C]C([C])([C])[C]1;113.0592:[C]1[C][C]([C][C]([C]1)[O])[O];157.0848:[C]1[C][C]([C]C2([C]O[C][C]12)[O])[O];161.1325:[C]1[C][C]([C][C])C2([C])[C][C][C][C][C]12;405.3332:[C]1[C][C]([C]([C])[C]([C][C][C]([C])[C])[O])C2([C])[C][C][C]3[C]([C][C]4C([C])(C3([C][C])[C]O4)[O])[C]12 434.33960995199993 CNP0428185 C27H46O4 81.0689:[C6H10-H]+;95.0867:[C7H11]+;97.1013:[C7H11+H]+H+;113.0592:[C6H9O2]+;157.0848:[C8H12O3]+H+;161.1325:[C12H19-2H]+;405.3332:[C26H44O3]+H+ UHFFFAOYSA CZJSSWZFNKTXGS 200.14774368857988 81.0689_231.8;95.0867_199.8;97.1013_219.8;113.0592_167.8;157.0848_163.8;161.1325_239.8;405.3332_999.0 7 19 1860 1860_CNP0428185 0.7988996124421115 0.73331675873249 InChI=1S/C27H46O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-24(28)22-25(29)19-17-23-18-20-26(30)27(21-23)31-2/h18,20-21,24,28,30H,3-17,19,22H2,1-2H3 1672.0;920.0;796.0;796.0;708.0;1772.0 2 81.0689:[C][C]c([c][c])[c];97.1013:[C]([C])[C][C][C][C][C];113.0592:[C]([C])[C][C]([C][C]=O)[O];209.076:[C]([C]c1[c][c]c(c([c]1)[O])[O])C([C][C][O])=O;297.2414:[C]([C])[C][C][C][C][C][C][C][C]([C]C([C][C][c][c][c]O[C])=O)[O];405.3332:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]C([C][C]c1[c][c]c(c([c]1)[O])[O])=O 434.339609952 CNP0026951 C27H46O4 81.0689:[C6H7+H]+H+;97.1013:[C7H14-H]+;113.0592:[C6H10O2-H]+;209.076:[C11H12O4]+H+;297.2414:[C18H30O3+2H]+H+;405.3332:[C26H42O3+2H]+H+ UHFFFAOYSA PBVYYGQREMPCPL 199.87504015978695 81.0689_231.8;97.1013_219.8;113.0592_167.8;209.076_159.8;297.2414_243.8;405.3332_999.0 6 19 1860 1860_CNP0026951 0.7936065023942291 0.7315143436782551 InChI=1S/C27H46O4/c1-16(2)7-6-8-17(3)20-9-10-21-19-14-24(30)27(31)15-18(28)13-23(29)26(27,5)22(19)11-12-25(20,21)4/h7,17-24,28-31H,6,8-15H2,1-5H3 1044.0;796.0;696.0;696.0;1492.0;1056.0;1244.0 2 81.0689:[C]1[C][C][C]([C])[C]1;95.0867:[C]([C][C][C][C])=[C][C];97.1013:[C]([C][C][C][C])=[C][C];113.0592:[C]([C])([C]([C])[C]([C])[O])[O];157.0848:[C]1[C][C]([C]([C])C([C]1)([C][O])[O])[O];161.1325:[C]1[C][C]([C][C])C2([C])[C][C][C][C][C]12;405.3332:[C]([C][C][C]([C])[C]1[C][C][C]2[C]3[C][C](C([C])(C([C])([C]3[C][C]C12[C])[C]([C])[O])[O])[O])=C([C])[C] 434.33960995199993 CNP0128325 C27H46O4 81.0689:[C6H9]+;95.0867:[C7H12-H]+;97.1013:[C7H12]+H+;113.0592:[C6H10O2-H]+;157.0848:[C8H12O3]+H+;161.1325:[C12H19-2H]+;405.3332:[C26H44O3]+H+ UHFFFAOYSA WHCOCCNOFIUMOT 199.38376844526556 81.0689_231.8;95.0867_199.8;97.1013_219.8;113.0592_167.8;157.0848_163.8;161.1325_239.8;405.3332_999.0 7 19 1860 1860_CNP0128325 0.8576689230491358 0.7315143436782551 InChI=1S/C27H46O4/c1-16(2)7-6-8-17(3)20-9-10-21-19-14-24(30)27(31)15-18(28)13-23(29)26(27,5)22(19)11-12-25(20,21)4/h6,8,16-24,28-31H,7,9-15H2,1-5H3 1044.0;796.0;696.0;696.0;1492.0;1056.0;1244.0 2 81.0689:[C](=[C])[C]([C])[C][C];95.0867:[C]([C]=[C][C][C])[C][C];97.1013:[C]([C]=[C][C][C])[C][C];113.0592:[C]([C])([C]([C])[C]([C])[O])[O];157.0848:[C]1[C][C]([C]([C])C([C]1)([C][O])[O])[O];161.1325:[C](=[C])[C]([C])[C]1[C][C][C]C1([C])[C][C];405.3332:[C]([C]=[C][C]([C])[C]1[C][C][C]2[C]3[C][C](C([C])(C([C])([C]3[C][C]C12[C])[C]([C])[O])[O])[O])[C]([C])[C] 434.33960995199993 CNP0431513 C27H46O4 81.0689:[C6H9]+;95.0867:[C7H12-H]+;97.1013:[C7H12]+H+;113.0592:[C6H10O2-H]+;157.0848:[C8H12O3]+H+;161.1325:[C12H19-2H]+;405.3332:[C26H44O3]+H+ UHFFFAOYSA MJNZDOFSKGXVJU 199.38376844526556 81.0689_231.8;95.0867_199.8;97.1013_219.8;113.0592_167.8;157.0848_163.8;161.1325_239.8;405.3332_999.0 7 19 1860 1860_CNP0431513 0.8576689230491358 0.7309351394626212 InChI=1S/C27H46O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-27(30)31-22-17-18-24-20-21-25(28)26(29)23-24/h20-21,23,28-29H,2-19,22H2,1H3 1584.0;1684.0;1191.0;796.0;796.0;1772.0;348.0;1772.0 2 81.0689:[C]([C][C])c([c])[c];95.0867:[C]([C][C])c([c][c])[c];97.1013:[C]([C])[C][C][C][C][C];113.0592:[C]([C])[C][C]C(=O)O[C];157.0848:[C]([C][C]OC([C])=O)[c][c][c][O];209.076:[C]([C][C]OC([C])=O)c1[c][c]c(c([c]1)[O])[O];297.2414:[C]([C])[C][C][C][C][C][C][C][C][C]C(=O)O[C][C][C][c][c][c][O];405.3332:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]O[C][C][C]c1[c][c]c(c([c]1)[O])[O] 434.339609952 CNP0272302 C27H46O4 81.0689:[C6H8]+H+;95.0867:[C7H9+H]+H+;97.1013:[C7H14-H]+;113.0592:[C6H10O2-H]+;157.0848:[C8H10O3+2H]+H+;209.076:[C11H13O4]+;297.2414:[C18H30O3+2H]+H+;405.3332:[C26H43O3+H]+H+ UHFFFAOYSA VSHRDRLWIGYQBJ 199.22589878732856 81.0689_231.8;95.0867_199.8;97.1013_219.8;113.0592_167.8;157.0848_163.8;209.076_159.8;297.2414_243.8;405.3332_999.0 8 19 1860 1860_CNP0272302 0.8674798877906291 0.7042350202420474 InChI=1S/C27H46O4/c1-6-7-8-9-10-11-12-13-14-15-16-17-24(29)30-23-20-25(3,4)27(19-18-22(2)28)26(5,21-23)31-27/h18-19,23H,6-17,20-21H2,1-5H3 1256.0;796.0;1168.0;808.0;1044.0;896.0 2 81.0689:[C]([C][C]([C])[C])[C];97.1013:[C]([C])[C][C][C][C][C];113.0592:[C]([C])[C][C][C]C(=O)[O];209.076:[C](=[C]C([C])=O)[C]1C([C])([C][C]OC([C])=O)O1;297.2414:[C]([C])[C][C][C][C][C][C]C(=O)O[C]1[C]C([C])([C])[C]2C([C])([C]1)O2;405.3332:[C]([C])[C][C][C][C][C][C][C][C][C][C]C(=O)O[C]1[C]C([C])([C])[C]([C]=[C]C([C])=O)[C]([C])[C]1 434.339609952 CNP0118807 C27H46O4 81.0689:[C6H11-2H]+;97.1013:[C7H14-H]+;113.0592:[C6H10O2-H]+;209.076:[C11H13O4]+;297.2414:[C18H30O3+2H]+H+;405.3332:[C26H43O3+H]+H+ UHFFFAOYSA YKFINIJXJPTKCG 191.9484333020074 81.0689_231.8;97.1013_219.8;113.0592_167.8;209.076_159.8;297.2414_243.8;405.3332_999.0 6 19 1860 1860_CNP0118807 0.9027978834302611 0.7019078436117524 InChI=1S/C27H46O4/c1-16(2)7-6-8-17(3)20-9-10-21-19-13-23(30)27(31)14-18(28)11-12-26(27,5)24(19)22(29)15-25(20,21)4/h7,17-24,28-31H,6,8-15H2,1-5H3 1044.0;796.0;696.0;696.0;1044.0;796.0 2 81.0689:[C]1[C][C][C]([C])[C]1;95.0867:[C]([C][C][C][C])=[C][C];97.1013:[C]([C][C][C][C])=[C][C];113.0592:[C]1[C][C]([C][C]([C]1)[O])[O];157.0848:[C]1[C][C]([C]C([C][O])([C]1[C])[O])[O];405.3332:[C]([C][C][C]([C])[C]1[C][C][C]2[C]3[C][C](C([C])(C([C])([C][C])[C]3[C]([C]C12[C])[O])[O])[O])=C([C])[C] 434.33960995199993 CNP0435076 C27H46O4 81.0689:[C6H9]+;95.0867:[C7H12-H]+;97.1013:[C7H12]+H+;113.0592:[C6H9O2]+;157.0848:[C8H14O3-H]+;405.3332:[C26H44O3]+H+ UHFFFAOYSA VRUIMLWPEVMXGZ 191.31413098053432 81.0689_231.8;95.0867_199.8;97.1013_219.8;113.0592_167.8;157.0848_163.8;405.3332_999.0 6 19 1860 1860_CNP0435076 0.8441590823436985 0.6978355048946624 InChI=1S/C27H46O4/c1-15(2)6-9-22(29)16(3)25-23(30)14-21-19-8-7-17-12-18(28)13-24(31)27(17,5)20(19)10-11-26(21,25)4/h7,15-16,18-25,28-31H,6,8-14H2,1-5H3 808.0;696.0;1244.0;1156.0 2 81.0689:[C]([C][C]([C])[C])[C];113.0592:[C]([C])([C]([C])[O])[C][C][O];243.1748:[C]1[C]=C2[C][C][C][C](C2([C])[C]3[C][C][C]([C])[C]([C])[C]13)[O];405.3332:[C]1[C]=C([C])C([C])([C]2[C][C]C3([C])[C]([C][C]([C]3[C]([C])[C]([C][C][C]([C])[C])[O])[O])[C]12)[C]([C])[O] 434.33960995199993 CNP0105362 C27H46O4 81.0689:[C6H10-H]+;113.0592:[C6H11O2-2H]+;243.1748:[C17H24O-H]+;405.3332:[C26H44O3]+H+ UHFFFAOYSA KPXZHYLGRFOLAD 190.204161987013 81.0689_231.8;113.0592_167.8;243.1748_159.8;405.3332_999.0 4 19 1860 1860_CNP0105362 0.835434411495389 0.6889536893649801 InChI=1S/C27H46O4/c1-17(2)6-5-7-18(3)21-8-9-22-24-23(30)15-19-14-20(29)10-11-26(19,16-28)27(24,31)13-12-25(21,22)4/h15,17-18,20-24,28-31H,5-14,16H2,1-4H3 1044.0;1044.0;696.0;796.0;1392.0;1392.0 2 81.0689:[C]1[C][C][C]([C])[C]1;95.0867:[C]1[C][C]C([C])([C])[C]1;97.1013:[C]([C][C][C][C])[C][C];113.0592:[C]([C][C]([C])[O])=[C][C][O];157.0848:C([C][C][O])(=[C][C][O])[C]([C])[C][O];405.3332:[C]([C][C][C]([C])[C]1[C][C][C]2[C]3[C]([C]=C([C])C([C][C])([C][O])C3([C][C]C12[C])[O])[O])[C]([C])[C] 434.33960995199993 CNP0144174 C27H46O4 81.0689:[C6H9]+;95.0867:[C7H11]+;97.1013:[C7H14-H]+;113.0592:[C6H9O2]+;157.0848:[C8H12O3]+H+;405.3332:[C26H44O3]+H+ UHFFFAOYSA IHAYVMNCCIGXGO 187.7833074046692 81.0689_231.8;95.0867_199.8;97.1013_219.8;113.0592_167.8;157.0848_163.8;405.3332_999.0 6 19 1860 1860_CNP0144174 0.8126081936669143 0.6860809931301682 InChI=1S/C27H46O4/c1-17(2)7-6-8-18(3)21-9-10-22(25(21,4)13-14-28)20-15-23-27(31-23)16-19(29)11-12-26(27,5)24(20)30/h17-23,28-29H,6-16H2,1-5H3 1244.0;1244.0;696.0;796.0;1392.0;1504.0 2 81.0689:[C]([C])[C]([C])[C][C];95.0867:[C]([C])[C]([C])[C][C][C];97.1013:[C]([C][C][C][C])[C][C];113.0592:[C]([C])([C][C]1[C]([C])O1)[O];157.0848:[C]1[C][C]([C][C](C1([C])[C]=O)[O])[O];405.3332:[C]([C][C][C]([C])[C]1[C][C][C]([C]2[C][C]3C([C])(C([C])([C][C])C2=O)O3)C1([C])[C][C][O])[C]([C])[C] 434.33960995199993 CNP0103561 C27H46O4 81.0689:[C6H11-2H]+;95.0867:[C7H13-2H]+;97.1013:[C7H14-H]+;113.0592:[C6H9O2]+;157.0848:[C8H11O3+H]+H+;405.3332:[C26H44O3]+H+ UHFFFAOYSA QKTFOALELBKRRS 187.0003166050421 81.0689_231.8;95.0867_199.8;97.1013_219.8;113.0592_167.8;157.0848_163.8;405.3332_999.0 6 19 1860 1860_CNP0103561 0.839717146895339 0.6609420319434272 InChI=1S/C27H46O4/c1-15(14-28)5-8-23-16(2)25-24(31-23)12-20-18-7-6-17-11-21(29)22(30)13-27(17,4)19(18)9-10-26(20,25)3/h15-25,28-30H,5-14H2,1-4H3 1168.0;1256.0;696.0;1056.0;1044.0 2 81.0689:[C]([C][C]([C])[C])[C];95.0867:[C]([C][C][C])[C][C][C];97.1013:[C]([C][C][C])[C][C][C];113.0592:[C]1[C][C]([C]([C][C]1)[O])[O];405.3332:[C]1[C][C]([C])C([C])([C][C][O])[C]2[C][C]C3([C])[C]([C][C]4[C]3[C]([C])[C]([C][C][C]([C])[C][O])O4)[C]12 434.339609952 CNP0075095 C27H46O4 81.0689:[C6H10-H]+;95.0867:[C7H13-2H]+;97.1013:[C7H13]+;113.0592:[C6H9O2]+;405.3332:[C26H44O3]+H+ UHFFFAOYSA SVWCNSPVVPYDOJ 180.1483650889468 81.0689_231.8;95.0867_199.8;97.1013_219.8;113.0592_167.8;405.3332_999.0 5 19 1860 1860_CNP0075095 0.7901715431769984 0.6609420319434272 InChI=1S/C27H46O4/c1-15(14-28)5-8-22-16(2)25-23(31-22)13-21-19-7-6-17-11-18(29)12-24(30)27(17,4)20(19)9-10-26(21,25)3/h15-25,28-30H,5-14H2,1-4H3 1168.0;1256.0;696.0;1056.0;1044.0 2 81.0689:[C]([C][C]([C])[C])[C];95.0867:[C]([C][C][C])[C][C][C];97.1013:[C]([C][C][C])[C][C][C];113.0592:[C]1[C][C]([C][C]([C]1)[O])[O];405.3332:[C]1[C][C]([C])C([C])([C]2[C][C]C3([C])[C]([C][C]4[C]3[C]([C])[C]([C][C][C]([C])[C][O])O4)[C]12)[C]([C])[O] 434.339609952 CNP0290442 C27H46O4 81.0689:[C6H10-H]+;95.0867:[C7H13-2H]+;97.1013:[C7H13]+;113.0592:[C6H9O2]+;405.3332:[C26H44O3]+H+ UHFFFAOYSA MDURQBXEJWFCKW 180.1483650889468 81.0689_231.8;95.0867_199.8;97.1013_219.8;113.0592_167.8;405.3332_999.0 5 19 1860 1860_CNP0290442 0.7853220722434244 0.6397588916058538 InChI=1S/C27H46O4/c1-17(2)7-6-8-18(3)20-11-12-21-19-9-10-23(25(30)31)27(5,16-14-24(28)29)22(19)13-15-26(20,21)4/h17-23H,6-16H2,1-5H3,(H,28,29)(H,30,31) 1044.0;1044.0;796.0;1191.0;1044.0;1256.0;1244.0;1244.0 2 81.0689:[C]1[C][C][C]([C])[C]1;95.0867:[C]1[C][C]C([C])([C])[C]1;97.1013:[C]([C][C][C][C])[C][C];113.0592:[C]([C])(C(=O)[O])[C]([C])[C];157.0848:[C]([C][C]=O)[C]([C])[C]([C])C(=O)[O];161.1325:[C]1[C][C]([C][C])C2([C])[C][C][C][C][C]12;209.076:[C]1[C][C][C]([C])[C]([C][C]C(=O)[O])[C]1C(=O)[O];405.3332:[C]([C][C][C]([C])[C]1[C][C][C]2[C]3[C][C][C](C(=O)[O])C([C])([C][C][C][O])[C]3[C][C]C12[C])[C][C] 434.339609952 CNP0157991 C27H46O4 81.0689:[C6H9]+;95.0867:[C7H11]+;97.1013:[C7H14-H]+;113.0592:[C6H9O2]+;157.0848:[C8H10O3+2H]+H+;161.1325:[C12H19-2H]+;209.076:[C11H15O4-2H]+;405.3332:[C26H43O3+H]+H+ UHFFFAOYSA CUKZMECJGGZUMT 174.37462410285343 81.0689_231.8;95.0867_199.8;97.1013_219.8;113.0592_167.8;157.0848_163.8;161.1325_239.8;209.076_159.8;405.3332_999.0 8 19 1860 1860_CNP0157991 0.8290140537277907 1.0 InChI=1S/C28H50O4/c1-17(2)18(3)6-7-19(4)22-8-9-24-21-14-25(31)28(32)15-20(30)10-12-26(28,5)23(21)11-13-27(22,24)16-29/h17-25,29-32H,6-16H2,1-5H3 448.0;1244.0;1492.0;1044.0;1244.0;1244.0;1244.0;1244.0;1244.0;348.0 2 95.0865:[C]([C])[C]([C])[C][C][C];99.0439:[C]([C][C]([C][C])[O])[O];113.0591:[C]1[C][C]([C][C]([C]1)[O])[O];123.1177:[C]([C][C]([C])[C][C])[C]([C])[C];195.0983:[C]1[C][C]([C]C2([C]([C][C][C]([C])[C]12)[O])[O])[O];209.1154:[C]1[C][C]([C]C2([C]([C][C][C]([C][C])[C]12)[O])[O])[O];265.1381:[C]1[C][C]([C]C2([C]([C][C]3[C]([C][C][C]([C][O])[C]3)[C]12)[O])[O])[O];279.1552:[C]1[C][C]([C]C2([C]([C][C]3[C]([C][C][C]([C][O])[C]3[C])[C]12)[O])[O])[O];419.3481:[C]([C][C]([C])[C]([C])[C])[C]([C])[C]1[C][C][C]2[C]3[C][C](C4([C][C]([C][C]C4([C])[C]3[C][C][C]12)[O])[O])[O];420.3522:[C]([C][C]([C])[C]([C])[C])[C]([C])[C]1[C][C][C]2[C]3[C][C](C4([C][C]([C][C]C4([C])[C]3[C][C][C]12)[O])[O])[O] 450.37091008 CNP0418725 C28H50O4 95.0865:[C7H13-2H]+;99.0439:[C5H8O2-H]+;113.0591:[C6H9O2]+;123.1177:[C9H17-2H]+;195.0983:[C11H17O3-2H]+;209.1154:[C12H19O3-2H]+;265.1381:[C15H23O4-2H]+;279.1552:[C16H25O4-2H]+;419.3481:[C27H46O3]+H+;420.3522:[C27H46O3+H]+H+ UHFFFAOYSA JNMZYUSSPYVEHM 381.0760863671378 95.0865_179.3;99.0439_107.6;113.0591_110.1;123.1177_161.4;195.0983_115.3;209.1154_125.5;265.1381_107.6;279.1552_135.8;419.3481_999.0;420.3522_243.3 10 18 1868 1868_CNP0418725 1.0 0.8525382707630953 InChI=1S/C31H47NO/c1-20(2)22-8-11-28(4)19-26(16-21(3)27(28)17-22)30-12-9-24-18-25-7-6-23(10-15-33)31(25,14-13-30)29(24,5)32-30/h16,22-25,32-33H,1,6-15,17-19H2,2-5H3/p+1 448.0;796.0;1144.0;348.0 2 95.0865:[C][C][C]([C])C(=[C])[C];123.1177:[C]1[C][C][C]C(=[C][C])[C]1[C];419.3481:[C]1[C][C]([C])C23[C][C]C4([C][C][C]([C][C]12)C3([C])[N+]4)C5=[C]C([C])=C6[C][C]([C][C]C6([C])[C]5)C(=[C])[C];420.3522:[C]1[C][C]([C])C23[C][C]C4([C][C][C]([C][C]12)C3([C])[N+]4)C5=[C]C([C])=C6[C][C]([C][C]C6([C])[C]5)C(=[C])[C] 450.37304157609 CNP0097233 C31H48NO+ 95.0865:[C7H12-H]+;123.1177:[C9H13+H]+H+;419.3481:[C30H44N]+H+;420.3522:[C30H44N+H]+H+ UHFFFAOYSA UJRANROAICYYSX 324.8819477006076 95.0865_179.3;123.1177_161.4;419.3481_999.0;420.3522_243.3 4 18 1868 1868_CNP0097233 0.43328365151470555 0.7671399034132372 InChI=1S/C28H50O4/c1-16(2)17(3)7-8-18(4)20-9-10-21-23-22(12-13-26(20,21)5)27(6)14-11-19(29)15-28(27,32)25(31)24(23)30/h16-25,29-32H,7-15H2,1-6H3 696.0;1044.0;1492.0;1044.0;1044.0;1156.0;1156.0;1244.0;1244.0;796.0 2 95.0865:[C]1[C][C]C([C])([C])[C]1;99.0439:[C]([C])[C][C]([C][O])[O];113.0591:[C]1[C][C]([C][C]([C]1)[O])[O];123.1177:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;195.0983:[C]1[C][C][C]C2([C]([C]([C][C]C12[C])[O])[O])[O];209.1154:[C]1[C][C][C]C2([C]([C]([C][C]([C])C12[C])[O])[O])[O];265.1381:[C]1[C][C]2[C]([C][C]1)[C]([C](C3([C][C]([C][C]C23[C])[O])[O])[O])[O];279.1552:[C]1[C][C]2[C]([C]([C])[C]1)[C]([C](C3([C][C]([C][C]C23[C])[O])[O])[O])[O];419.3481:[C]([C][C]([C])[C]([C])[C])[C]([C])[C]1[C][C][C]2[C]3[C]([C][C]C12[C])C([C])([C][C])C([C])([C]([C]3[O])[O])[O];420.3522:[C]([C][C]([C])[C]([C])[C])[C]([C])[C]1[C][C][C]2[C]3[C]([C][C]C12[C])C([C])([C][C])C([C])([C]([C]3[O])[O])[O] 450.37091007999993 CNP0222299 C28H50O4 95.0865:[C7H11]+;99.0439:[C5H8O2-H]+;113.0591:[C6H9O2]+;123.1177:[C9H15]+;195.0983:[C11H16O3-H]+;209.1154:[C12H18O3-H]+;265.1381:[C15H23O4-2H]+;279.1552:[C16H25O4-2H]+;419.3481:[C27H48O3-H]+;420.3522:[C27H48O3]+ UHFFFAOYSA XMPORRMUVWJINB 292.3386720887805 95.0865_179.3;99.0439_107.6;113.0591_110.1;123.1177_161.4;195.0983_115.3;209.1154_125.5;265.1381_107.6;279.1552_135.8;419.3481_999.0;420.3522_243.3 10 18 1868 1868_CNP0222299 0.9517899035063114 0.7657931824745525 InChI=1S/C28H50O4/c1-16(2)17(3)7-8-18(4)21-9-10-22-20-14-25(31)28(32)15-19(29)13-24(30)27(28,6)23(20)11-12-26(21,22)5/h16-25,29-32H,7-15H2,1-6H3 696.0;1044.0;1492.0;1492.0;1044.0;1156.0;1156.0;1244.0;1244.0;796.0 2 95.0865:[C]1[C][C]C([C])([C])[C]1;99.0439:[C][C][C]([C]([C])[O])[O];113.0591:[C]([C])([C]([C])[C]([C])[O])[O];123.1177:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;195.0983:[C]1[C][C](C2([C])[C][C][C][C](C2([C]1)[O])[O])[O];209.1154:[C]1[C][C](C2([C])[C]([C])[C][C][C](C2([C]1)[O])[O])[O];265.1381:[C]1[C][C]2[C]([C][C](C3([C][C]([C][C](C23[C])[O])[O])[O])[O])[C][C]1;279.1552:[C]1[C][C]2[C]([C][C](C3([C][C]([C][C](C23[C])[O])[O])[O])[O])[C]([C])[C]1;419.3481:[C]([C][C]([C])[C]([C])[C])[C]([C])[C]1[C][C][C]2[C]3[C][C](C([C])(C([C])([C]3[C][C]C12[C])[C]([C])[O])[O])[O];420.3522:[C]([C][C]([C])[C]([C])[C])[C]([C])[C]1[C][C][C]2[C]3[C][C](C([C])(C([C])([C]3[C][C]C12[C])[C]([C])[O])[O])[O] 450.37091007999993 CNP0281346 C28H50O4 95.0865:[C7H11]+;99.0439:[C5H8O2-H]+;113.0591:[C6H10O2-H]+;123.1177:[C9H15]+;195.0983:[C11H16O3-H]+;209.1154:[C12H18O3-H]+;265.1381:[C15H23O4-2H]+;279.1552:[C16H25O4-2H]+;419.3481:[C27H48O3-H]+;420.3522:[C27H48O3]+ UHFFFAOYSA RGALWYBFQVYHJV 291.8254689440379 95.0865_179.3;99.0439_107.6;113.0591_110.1;123.1177_161.4;195.0983_115.3;209.1154_125.5;265.1381_107.6;279.1552_135.8;419.3481_999.0;420.3522_243.3 10 18 1868 1868_CNP0281346 0.9514577566259261 0.743838579257571 InChI=1S/C28H50O4/c1-16(2)17(3)7-8-18(4)21-9-10-22-20-13-24(31)28(32)14-19(29)11-12-27(28,6)25(20)23(30)15-26(21,22)5/h16-25,29-32H,7-15H2,1-6H3 696.0;1044.0;1492.0;1044.0;1044.0;1156.0;1244.0;1244.0;796.0 2 95.0865:[C]1[C][C]C([C])([C])[C]1;99.0439:[C]([C][C]([C][C])[O])[O];113.0591:[C]1[C][C]([C][C]([C]1)[O])[O];123.1177:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;209.1154:[C]1[C][C][C]C2([C]([C][C][C]([C][O])C12[C])[O])[O];265.1381:[C]1[C][C]([C]C2([C]([C][C]3[C][C][C][C]([C]3C12[C])[O])[O])[O])[O];279.1552:[C]1[C][C]([C]C2([C]([C][C]3[C]([C])[C][C][C]([C]3C12[C])[O])[O])[O])[O];419.3481:[C]([C][C]([C])[C]([C])[C])[C]([C])[C]1[C][C][C]2[C]3[C][C](C([C])(C([C])([C][C])[C]3[C]([C]C12[C])[O])[O])[O];420.3522:[C]([C][C]([C])[C]([C])[C])[C]([C])[C]1[C][C][C]2[C]3[C][C](C([C])(C([C])([C][C])[C]3[C]([C]C12[C])[O])[O])[O] 450.37091007999993 CNP0147996 C28H50O4 95.0865:[C7H11]+;99.0439:[C5H8O2-H]+;113.0591:[C6H9O2]+;123.1177:[C9H15]+;209.1154:[C12H18O3-H]+;265.1381:[C15H23O4-2H]+;279.1552:[C16H25O4-2H]+;419.3481:[C27H48O3-H]+;420.3522:[C27H48O3]+ UHFFFAOYSA VIJCVYMDNFFBAQ 283.4590946723672 95.0865_179.3;99.0439_107.6;113.0591_110.1;123.1177_161.4;209.1154_125.5;265.1381_107.6;279.1552_135.8;419.3481_999.0;420.3522_243.3 9 18 1868 1868_CNP0147996 0.946043009769967 0.7257249128939031 InChI=1S/C28H50O4/c1-16(2)17(3)7-8-18(4)22-14-23(30)25-20-13-24(31)28(32)15-19(29)9-12-27(28,6)21(20)10-11-26(22,25)5/h16-25,29-32H,7-15H2,1-6H3 696.0;1244.0;1492.0;1044.0;1244.0;1244.0;1244.0;1244.0;796.0 2 95.0865:[C]([C][C][C])[C]([C])[C];99.0439:[C]([C][C]([C][C])[O])[O];113.0591:[C]1[C][C]([C][C]([C]1)[O])[O];123.1177:[C]([C][C]([C])[C][C])[C]([C])[C];195.0983:[C]1[C][C]([C]C2([C]([C][C][C]([C])[C]12)[O])[O])[O];209.1154:[C][C][C]1[C][C][C](C2([C][C]([C][C][C]12)[O])[O])[O];279.1552:[C]1[C][C]2[C]([C][C](C3([C][C]([C][C]C23[C])[O])[O])[O])[C]([C][O])[C]1;419.3481:[C]([C][C]([C])[C]([C])[C])[C]([C])[C]1[C][C]([C]2[C]3[C][C](C([C])(C([C])([C][C])[C]3[C][C]C12[C])[O])[O])[O];420.3522:[C]([C][C]([C])[C]([C])[C])[C]([C])[C]1[C][C]([C]2[C]3[C][C](C([C])(C([C])([C][C])[C]3[C][C]C12[C])[O])[O])[O] 450.37091007999993 CNP0238271 C28H50O4 95.0865:[C7H13-2H]+;99.0439:[C5H8O2-H]+;113.0591:[C6H9O2]+;123.1177:[C9H17-2H]+;195.0983:[C11H17O3-2H]+;209.1154:[C12H19O3-2H]+;279.1552:[C16H25O4-2H]+;419.3481:[C27H48O3-H]+;420.3522:[C27H48O3]+ UHFFFAOYSA ZCMRWDBWJQLSDG 276.5564095847405 95.0865_179.3;99.0439_107.6;113.0591_110.1;123.1177_161.4;195.0983_115.3;209.1154_125.5;279.1552_135.8;419.3481_999.0;420.3522_243.3 9 18 1868 1868_CNP0238271 0.9415755677022052 0.6809111282732526 InChI=1S/C28H50O4/c1-17(7-8-18(2)25(3,4)31)21-9-10-22-20-15-24(30)28(32)16-19(29)11-14-27(28,6)23(20)12-13-26(21,22)5/h17-24,29-32H,7-16H2,1-6H3 696.0;908.0;1492.0;1044.0;908.0;1244.0;1244.0;796.0 2 95.0865:[C]([C])[C]([C])[C]([C])[C];99.0439:[C]([C][C]([C][C])[O])[O];113.0591:[C]1[C][C]([C][C]([C]1)[O])[O];123.1177:[C]([C][C][C])[C]([C])[C]([C])[C];195.0983:[C]1[C][C]([C]C2([C]([C][C][C]([C])[C]12)[O])[O])[O];209.1154:[C][C][C]1[C][C][C](C2([C][C]([C][C][C]12)[O])[O])[O];419.3481:[C]([C][C]([C])[C]1[C][C][C]2[C]3[C][C](C([C])(C([C])([C][C])[C]3[C][C]C12[C])[O])[O])[C]([C])C([C])([C])[O];420.3522:[C]([C][C]([C])[C]1[C][C][C]2[C]3[C][C](C([C])(C([C])([C][C])[C]3[C][C]C12[C])[O])[O])[C]([C])C([C])([C])[O] 450.37091007999993 CNP0315340 C28H50O4 95.0865:[C7H13-2H]+;99.0439:[C5H8O2-H]+;113.0591:[C6H9O2]+;123.1177:[C9H17-2H]+;195.0983:[C11H17O3-2H]+;209.1154:[C12H19O3-2H]+;419.3481:[C27H48O3-H]+;420.3522:[C27H48O3]+ UHFFFAOYSA DDUGSCXKUOFBQJ 259.47894792620326 95.0865_179.3;99.0439_107.6;113.0591_110.1;123.1177_161.4;195.0983_115.3;209.1154_125.5;419.3481_999.0;420.3522_243.3 8 18 1868 1868_CNP0315340 0.9305229744496585 0.6620881008700055 InChI=1S/C30H46N2O/c1-20(32(4)5)25-13-14-26-24-12-11-22-19-23(31-28(33)21-9-7-6-8-10-21)15-17-29(22,2)27(24)16-18-30(25,26)3/h6-10,20,22-27H,11-19H2,1-5H3,(H,31,33) 865.0;1001.0;2020.0;1001.0;1256.0;1256.0;765.0 2 95.0865:[C]1[C][C][C][C][C]1[C];112.0756:[C][C][C]([C])N=C([c])[O];123.1177:[C]1[C][C]([C][C])C([C])([C])[C]1;195.0983:[c]1[c][c][c]c([c]1)[C]=N[C]2[C][C][C]([C])[C][C]2;209.1154:[c]1[c][c][c]c([c]1)[C]=N[C]2[C][C][C]([C])[C]([C])[C]2;419.3481:[c]1[c][c][c]c([c]1)[C]=N[C]2[C][C]C3([C])[C]([C][C][C]4[C]5[C][C][C]([C]([C])[N][C])C5([C])[C][C][C]43)[C]2;420.3522:[c]1[c][c][c]c([c]1)[C]=N[C]2[C][C]C3([C])[C]([C][C][C]4[C]5[C][C][C]([C]([C])[N][C])C5([C])[C][C][C]43)[C]2 450.361014092 CNP0204488 C30H46N2O 95.0865:[C7H11]+;112.0756:[C6H8NO+H]+H+;123.1177:[C9H15]+;195.0983:[C14H15N-2H]+;209.1154:[C15H17N-2H]+;419.3481:[C29H41N2+H]+H+;420.3522:[C29H41N2+2H]+H+ UHFFFAOYSA SFKPSOAYNYYOLN 252.30594230979244 95.0865_179.3;112.0756_148.6;123.1177_161.4;195.0983_115.3;209.1154_125.5;419.3481_999.0;420.3522_243.3 7 18 1868 1868_CNP0204488 0.3712334125533381 0.6305798547085941 InChI=1S/C28H50O4/c1-15(2)16(3)25(31)26(32)17(4)20-9-10-21-19-8-7-18-13-23(29)24(30)14-28(18,6)22(19)11-12-27(20,21)5/h15-26,29-32H,7-14H2,1-6H3 696.0;1044.0;1244.0;1044.0;1044.0;796.0 2 95.0865:[C]1[C][C]C([C])([C])[C]1;99.0439:[C]([C])([C])[C]([C][O])[O];113.0591:[C]1[C][C]([C]([C][C]1)[O])[O];123.1177:[C]1[C][C]([C][C])C([C])([C])[C]1;419.3481:[C]1[C][C]([C])C([C])([C][C][O])[C]2[C][C]C3([C])[C]([C][C][C]3[C]12)[C]([C])[C]([C]([C]([C])[C]([C])[C])[O])[O];420.3522:[C]1[C][C]([C])C([C])([C][C][O])[C]2[C][C]C3([C])[C]([C][C][C]3[C]12)[C]([C])[C]([C]([C]([C])[C]([C])[C])[O])[O] 450.37091007999993 CNP0226277 C28H50O4 95.0865:[C7H11]+;99.0439:[C5H9O2-2H]+;113.0591:[C6H9O2]+;123.1177:[C9H15]+;419.3481:[C27H48O3-H]+;420.3522:[C27H48O3]+ UHFFFAOYSA VXBLCLVRWCLEOX 240.29890317430943 95.0865_179.3;99.0439_107.6;113.0591_110.1;123.1177_161.4;419.3481_999.0;420.3522_243.3 6 18 1868 1868_CNP0226277 0.912371660637247 0.6071337529824113 InChI=1S/C28H50O4/c1-25(2)21-11-9-19(29)17(27(21,5)15-13-23(25)31)7-8-18-20(30)10-12-22-26(3,4)24(32)14-16-28(18,22)6/h17-24,29-32H,7-16H2,1-6H3 696.0;1056.0;796.0 2 123.1177:[C]1[C][C]C([C])([C])[C][C]1[C];419.3481:[C]([C][C]C1([C])[C][C][C](C([C])([C])[C]1[C][C])[O])[C]2[C]([C][C][C]3C([C])([C])[C]([C][C]C23[C])[O])[O];420.3522:[C]([C][C]C1([C])[C][C][C](C([C])([C])[C]1[C][C])[O])[C]2[C]([C][C][C]3C([C])([C])[C]([C][C]C23[C])[O])[O] 450.37091007999993 CNP0193743 C28H50O4 123.1177:[C9H14]+H+;419.3481:[C27H48O3-H]+;420.3522:[C27H48O3]+ UHFFFAOYSA AGTWEFWCYVDEIC 231.3641544879299 123.1177_161.4;419.3481_999.0;420.3522_243.3 3 18 1868 1868_CNP0193743 0.8469152483614668 0.5694171040184282 InChI=1S/C28H50O4/c1-11-17(3)13-19(5)26(30)21(7)15-23(9)28(32)24(10)16-22(8)27(31)20(6)14-18(4)25(29)12-2/h14-17,19-21,24,26-28,30-32H,11-13H2,1-10H3 908.0;808.0 2 419.3481:[C]([C])C(C([C])=[C][C]([C])[C](C([C])=[C][C]([C])[C](C([C])=[C][C]([C])[C][C]([C])[C][C]([C])[C])[O])[O])=O;420.3522:[C]([C])C(C([C])=[C][C]([C])[C](C([C])=[C][C]([C])[C](C([C])=[C][C]([C])[C][C]([C])[C][C]([C])[C])[O])[O])=O 450.37091008 CNP0232593 C28H50O4 419.3481:[C27H45O3+H]+H+;420.3522:[C27H45O3+2H]+H+ UHFFFAOYSA RCALENMNSKMKAZ 216.991241509852 419.3481_999.0;420.3522_243.3 2 18 1868 1868_CNP0232593 0.4200572708972356 0.5440987999725168 InChI=1S/C30H46N2O/c1-20(31-4)25-13-14-26-24-12-11-22-19-23(32(5)28(33)21-9-7-6-8-10-21)15-17-29(22,2)27(24)16-18-30(25,26)3/h6-10,20,22-27,31H,11-19H2,1-5H3 1048.0;1001.0;1044.0;1001.0;1048.0 2 95.0865:[C]1[C][C][C][C][C]1[C];112.0756:[C][C][C]([C])N([C])[C]=O;123.1177:[C]1[C][C]([C][C])C([C])([C])[C]1;419.3481:[c]1[c][c][c]c([c]1)[C]N([C])[C]2[C][C]C3([C])[C]([C][C][C]4[C]5[C][C][C]([C]([C])[N])C5([C])[C][C][C]43)[C]2;420.3522:[c]1[c][c][c]c([c]1)[C]N([C])[C]2[C][C]C3([C])[C]([C][C][C]4[C]5[C][C][C]([C]([C])[N])C5([C])[C][C][C]43)[C]2 450.361014092 CNP0189379 C30H46N2O 95.0865:[C7H11]+;112.0756:[C6H10NO]+;123.1177:[C9H14]+H+;419.3481:[C29H43N2]+;420.3522:[C29H43N2]+H+ UHFFFAOYSA NISGMKNSSUMSSN 207.34304129058285 95.0865_179.3;112.0756_148.6;123.1177_161.4;419.3481_999.0;420.3522_243.3 5 18 1868 1868_CNP0189379 0.3415175253674805 1.0 InChI=1S/C24H44N6O2/c1-2-3-4-5-6-7-8-9-10-14-20-22(21-15-13-17-30(21)24(25)29-20)23(31)32-18-12-11-16-27-19-28-26/h19-20H,2-18,26H2,1H3,(H2,25,29)(H,27,28) 348.0;1201.0;1201.0;1265.0;610.0;405.0 2 85.1006:[C]([C])[C][C][C][C];95.0865:[C]([C])[C][C][C][C][C];109.1004:[C]([C])[C][C][C][C][C][C];239.1259:[C]([C][C]N=[C][N][N])[C]OC([C][C]([C])[N][C]=[N])=O;406.3248:[C]([C])[C][C][C][C][C][C][C][C][C][C]C(=C1[C][C][C][N]1)C(=O)O[C][C][C][C]N=[C][N][N];419.3508:[C]([C])[C][C][C][C][C][C][C][C][C][C]1C(=C2[C][C][C]N2C(=[N])[N]1)C(=O)O[C][C][C][C]N=[C] 448.352574648 CNP0053443 C24H44N6O2 85.1006:[C6H13]+;95.0865:[C7H13-2H]+;109.1004:[C8H15-2H]+;239.1259:[C10H17N5O2]+;406.3248:[C23H42N4O2]+;419.3508:[C24H41N4O2+H]+H+ UHFFFAOYSA XOIOXNHDDFEMFF 323.01923981848853 85.1006_432.9;95.0865_266.4;109.1004_249.8;239.1259_238.7;406.3248_249.8;419.3508_999.0 6 15 1872 1872_CNP0053443 0.8669395195328972 0.8552094918195643 InChI=1S/C24H44N6O2/c1-2-3-4-5-6-7-8-9-10-14-19-21(20-15-13-17-30(20)24(27)29-19)22(31)32-18-12-11-16-28-23(25)26/h19H,2-18H2,1H3,(H2,27,29)(H4,25,26,28) 348.0;1201.0;1201.0;1265.0;305.0;1015.0 2 85.1006:[C]([C])[C][C][C][C];95.0865:[C]([C])[C][C][C][C][C];109.1004:[C]([C])[C][C][C][C][C][C];239.1259:[C]([C][C][N]C(=[N])[N])[C]OC([C][C]([C])[N][C]=[N])=O;406.3248:[C]([C])[C][C][C][C][C][C][C][C][C][C]1C(=C2[C][C][C]N2C(=[N])[N]1)C(=O)O[C][C][C][C][N];419.3508:[C]([C])[C][C][C][C][C][C][C][C][C][C]C(=C1[C][C][C]N1[C]=[N])C(=O)O[C][C][C][C][N][C]=[N] 448.352574648 CNP0153576 C24H44N6O2 85.1006:[C6H13]+;95.0865:[C7H13-2H]+;109.1004:[C8H15-2H]+;239.1259:[C10H17N5O2]+;406.3248:[C23H41N4O2]+H+;419.3508:[C24H41N4O2+H]+H+ UHFFFAOYSA LNRWFIMDKWPBJL 276.2491199331116 85.1006_432.9;95.0865_266.4;109.1004_249.8;239.1259_238.7;406.3248_249.8;419.3508_999.0 6 15 1872 1872_CNP0153576 0.8083714154897541 0.7562772064065245 InChI=1S/C28H48O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-27(31)25(29)23(2)26(30)28(24)32/h29,32H,3-22H2,1-2H3 348.0;1408.0;1408.0;708.0;448.0;448.0;796.0 2 85.1006:[C]([C])[C][C][C][C];95.0865:[C]([C])[C][C][C][C][C];109.1004:[C]([C])[C][C][C][C][C][C];149.022:C1([C])=[C]C(C([C])=C(C1=O)[O])=O;197.0811:[C]([C])[C]C=1C(C(=C([C])C(C1[O])=O)[O])=O;239.1259:[C]([C])[C][C][C][C]C=1C(C(=C([C])C(C1[O])=O)[O])=O;419.3508:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]C(C(C(=[C][C])[O])=O)=[C][O] 448.355260016 CNP0276130 C28H48O4 85.1006:[C6H13]+;95.0865:[C7H12-H]+;109.1004:[C8H14-H]+;149.022:[C8H5O3]+;197.0811:[C10H11O4+H]+H+;239.1259:[C13H17O4+H]+H+;419.3508:[C27H48O3-H]+ UHFFFAOYSA QGQMCLKYJMHDEZ 244.2920883054857 85.1006_432.9;95.0865_266.4;109.1004_249.8;149.022_477.3;197.0811_316.3;239.1259_238.7;419.3508_999.0 7 15 1872 1872_CNP0276130 0.8541755996852878 0.7562772064065245 InChI=1S/C28H48O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-27(30)25(29)23-26(32-2)28(24)31/h23,30H,3-22H2,1-2H3 348.0;1408.0;1408.0;708.0;448.0;448.0;796.0 2 85.1006:[C]([C])[C][C][C][C];95.0865:[C]([C])[C][C][C][C][C];109.1004:[C]([C])[C][C][C][C][C][C];149.022:[C]([C])C1=C(C([C]=[C]C1=O)=O)[O];197.0811:[C]([C])[C]C1=C(C([C]=C(C1=O)O[C])=O)[O];239.1259:[C]([C])[C][C][C][C]C1=C(C([C]=C(C1=O)O[C])=O)[O];419.3508:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]C(=[C][O])C(C(=[C])O[C])=O 448.355260016 CNP0317656 C28H48O4 85.1006:[C6H13]+;95.0865:[C7H12-H]+;109.1004:[C8H14-H]+;149.022:[C8H5O3]+;197.0811:[C10H11O4+H]+H+;239.1259:[C13H17O4+H]+H+;419.3508:[C27H48O3-H]+ UHFFFAOYSA DSAUDXYPTFRGAG 244.2920883054857 85.1006_432.9;95.0865_266.4;109.1004_249.8;149.022_477.3;197.0811_316.3;239.1259_238.7;419.3508_999.0 7 15 1872 1872_CNP0317656 0.8911684362227269 0.7436993408441188 InChI=1S/C28H48O4/c1-16(2)17(3)7-8-18(4)20-9-10-21-23-22(12-13-26(20,21)5)27(6)14-11-19(29)15-28(27,32)24(23)25(30)31/h16-24,29,32H,7-15H2,1-6H3,(H,30,31) 348.0;1044.0;1244.0;1044.0;1144.0;1044.0;796.0;696.0 2 85.1006:[C]([C])([C])[C]([C])[C];95.0865:[C]1[C][C]C([C])([C])[C]1;107.085:[C]1[C][C]([C][C])[C]([C])[C]1;109.1004:[C]1[C][C]([C][C])[C]([C])[C]1;173.081:[C]1[C][C]([C]C([C]C(=O)[O])([C]1)[O])[O];197.0811:[C]1[C][C]([C]C2([C]([C][C][C]12)C(=O)[O])[O])[O];239.1259:[C][C][C]1[C][C](C(=O)[O])C2([C][C]([C][C]C12[C])[O])[O];419.3508:[C]([C][C]([C])[C]([C])[C])[C]([C])[C]1[C][C][C]2[C]3[C]([C][C]C12[C])C([C])([C][C])C([C])([C]3C(=O)[O])[O] 448.35526001599993 CNP0429152 C28H48O4 85.1006:[C6H13]+;95.0865:[C7H11]+;107.085:[C8H13-2H]+;109.1004:[C8H13]+;173.081:[C8H11O4+H]+H+;197.0811:[C10H13O4]+;239.1259:[C13H20O4-H]+;419.3508:[C27H46O3]+H+ UHFFFAOYSA GLARPZNWSVPJQX 240.22919573297827 85.1006_432.9;95.0865_266.4;107.085_233.1;109.1004_249.8;173.081_272.0;197.0811_316.3;239.1259_238.7;419.3508_999.0 8 15 1872 1872_CNP0429152 0.8622390580233252 0.7066224333505002 InChI=1S/C28H48O4/c1-17(2)18(3)7-8-19(4)21-9-10-22-23-15-24(30)28(32)16-20(29)11-12-26(28,6)27(23,31)14-13-25(21,22)5/h15,17-22,24,29-32H,7-14,16H2,1-6H3 348.0;1044.0;1244.0;1044.0;1044.0;796.0;696.0 2 85.1006:[C]([C])([C])[C]([C])[C];95.0865:[C]1[C][C]C([C])([C])[C]1;107.085:[C]1[C][C]([C][C])[C]([C])[C]1;109.1004:[C]1[C][C]([C][C])[C]([C])[C]1;197.0811:[C]1[C][C]([C]C2([C]([C]=[C][C]([C]12)[O])[O])[O])[O];239.1259:[C]1[C][C]([C]C2([C]([C]=[C]C([C][C])(C12[C])[O])[O])[O])[O];419.3508:[C]([C][C]([C])[C]([C])[C])[C]([C])[C]1[C][C][C]2C3=[C][C](C([C])(C([C])([C][C])C3([C][C]C12[C])[O])[O])[O] 448.35526001599993 CNP0282445 C28H48O4 85.1006:[C6H13]+;95.0865:[C7H11]+;107.085:[C8H13-2H]+;109.1004:[C8H13]+;197.0811:[C10H13O4]+;239.1259:[C13H20O4-H]+;419.3508:[C27H46O3]+H+ UHFFFAOYSA QWCYSANJUWXUHR 228.25264125956917 85.1006_432.9;95.0865_266.4;107.085_233.1;109.1004_249.8;197.0811_316.3;239.1259_238.7;419.3508_999.0 7 15 1872 1872_CNP0282445 0.8124737018636443 0.6784703600217399 InChI=1S/C28H48O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-32-28(31)25-22-21-23-26(29)27(25)30/h21-23,29-30H,2-20,24H2,1H3 348.0;708.0;1772.0;448.0;448.0;1191.0 2 85.1006:[C]([C])[C][C][C][C];149.022:[c]1[c][c][c]c(c1C(=O)O[C])[O];173.081:[C]([C])[C][C]OC([c]c([c][O])[O])=O;197.0811:[C]([C])[C]OC(c1[c][c][c]c(c1[O])[O])=O;239.1259:[C]([C])[C][C][C][C]OC(c1[c][c][c]c(c1[O])[O])=O;419.3508:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]O[C]c1[c][c][c]c(c1[O])[O] 448.35526001599993 CNP0184363 C28H48O4 85.1006:[C6H13]+;149.022:[C8H5O3]+;173.081:[C8H10O4+2H]+H+;197.0811:[C10H11O4+H]+H+;239.1259:[C13H17O4+H]+H+;419.3508:[C27H45O3+H]+H+ UHFFFAOYSA BFWBTIXVUPMKPV 219.15897993359863 85.1006_432.9;149.022_477.3;173.081_272.0;197.0811_316.3;239.1259_238.7;419.3508_999.0 6 15 1872 1872_CNP0184363 0.8045526945657004 0.6784703600217399 InChI=1S/C28H48O4/c1-3-24(2)20-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-23-32-28(31)25-21-19-22-26(29)27(25)30/h19,21-22,24,29-30H,3-18,20,23H2,1-2H3 348.0;708.0;1772.0;448.0;448.0;1191.0 2 85.1006:[C]([C])[C]([C])[C][C];149.022:[c]1[c][c][c]c(c1C(=O)O[C])[O];173.081:[C]([C])[C][C]OC([c]c([c][O])[O])=O;197.0811:[C]([C])[C]OC(c1[c][c][c]c(c1[O])[O])=O;239.1259:[C]([C])[C][C][C][C]OC(c1[c][c][c]c(c1[O])[O])=O;419.3508:[C]([C][C][C][C][C][C][C][C][C]O[C]c1[c][c][c]c(c1[O])[O])[C][C][C][C][C][C][C][C]([C])[C] 448.35526001599993 CNP0299628 C28H48O4 85.1006:[C6H13]+;149.022:[C8H5O3]+;173.081:[C8H10O4+2H]+H+;197.0811:[C10H11O4+H]+H+;239.1259:[C13H17O4+H]+H+;419.3508:[C27H45O3+H]+H+ UHFFFAOYSA ZUMMJNOHRJORPD 219.15897993359863 85.1006_432.9;149.022_477.3;173.081_272.0;197.0811_316.3;239.1259_238.7;419.3508_999.0 6 15 1872 1872_CNP0299628 0.8045526945657004 0.6721107589517611 InChI=1S/C28H48O4/c1-16(2)17(3)7-8-18(4)21-9-10-22-20-14-25(31)28(32)15-19(29)13-24(30)27(28,6)23(20)11-12-26(21,22)5/h17-25,29-32H,1,7-15H2,2-6H3 448.0;1044.0;1244.0;796.0;796.0;1244.0;696.0 2 85.1006:C(=[C])([C])[C]([C])[C];95.0865:[C]1[C][C]C([C])([C])[C]1;107.085:[C]1[C][C]([C][C])[C]([C])[C]1;109.1004:[C]([C][C]([C])[C]=[C])[C][C];173.081:[C]1([C][C]([C]([C])C([C]1)([C][O])[O])[O])[O];197.0811:[C]1([C][C]([C]2[C][C][C][C](C2([C]1)[O])[O])[O])[O];419.3508:[C]([C][C]([C])C(=[C])[C])[C]([C])[C]1[C][C][C]2[C]3[C][C](C([C])(C([C])([C]3[C][C]C12[C])[C]([C])[O])[O])[O] 448.35526001599993 CNP0018469 C28H48O4 85.1006:[C6H11+H]+H+;95.0865:[C7H11]+;107.085:[C8H13-2H]+;109.1004:[C8H14-H]+;173.081:[C8H14O4-H]+;197.0811:[C10H15O4-2H]+;419.3508:[C27H46O3]+H+ UHFFFAOYSA ZFOHABSAPGXGJH 217.10470643042524 85.1006_432.9;95.0865_266.4;107.085_233.1;109.1004_249.8;173.081_272.0;197.0811_316.3;419.3508_999.0 7 15 1872 1872_CNP0018469 0.7939292476129429 0.6721107589517611 InChI=1S/C28H48O4/c1-16(2)17(3)7-8-18(4)21-9-10-22-20-14-25(31)28(32)15-19(29)13-24(30)27(28,6)23(20)11-12-26(21,22)5/h16,18-25,29-32H,3,7-15H2,1-2,4-6H3 448.0;1044.0;1244.0;796.0;796.0;1244.0;696.0 2 85.1006:[C]([C])([C])C(=[C])[C];95.0865:[C]([C][C]=[C])[C]([C])[C];107.085:[C]1[C][C]([C][C])[C]([C])[C]1;109.1004:[C]([C]C(=[C])[C][C])[C][C];173.081:[C]1([C][C]([C]([C])C([C]1)([C][O])[O])[O])[O];197.0811:[C]1([C][C]([C]2[C][C][C][C](C2([C]1)[O])[O])[O])[O];419.3508:[C]([C]C(=[C])[C]([C])[C])[C]([C])[C]1[C][C][C]2[C]3[C][C](C([C])(C([C])([C]3[C][C]C12[C])[C]([C])[O])[O])[O] 448.35526001599993 CNP0189076 C28H48O4 85.1006:[C6H11+H]+H+;95.0865:[C7H11]+;107.085:[C8H13-2H]+;109.1004:[C8H14-H]+;173.081:[C8H14O4-H]+;197.0811:[C10H15O4-2H]+;419.3508:[C27H46O3]+H+ UHFFFAOYSA CXPIFTPKWGXGCI 217.10470643042524 85.1006_432.9;95.0865_266.4;107.085_233.1;109.1004_249.8;173.081_272.0;197.0811_316.3;419.3508_999.0 7 15 1872 1872_CNP0189076 0.7939292476129429 0.6710836341389508 InChI=1S/C28H48O4/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-15-23(5)16-17-25-27(32-24(6)29)19-18-26(30)28(25)31/h18-23,30-31H,7-17H2,1-6H3 348.0;1672.0;1672.0;708.0;448.0;448.0;1191.0 2 85.1006:[C]([C][C])[C]([C])[C];95.0865:[C]([C])[C]([C])[C][C][c];109.1004:[C][C][C][C]([C])[C][C][c];149.022:[c]1[c][c]c([c]c1OC([C])=O)[O];197.0811:[C]([C])c1c([c][c]c(c1[O])[O])OC([C])=O;239.1259:[C]([C][C]([C])[C])c1c([c][c]c(c1[O])[O])OC([C])=O;419.3508:[C]([C][C][C]([C])[C][C][C][C]([C])[C][C][C][C]([C])[C][C]c1c([c][c]c(c1[O])[O])O[C][C])[C][C] 448.355260016 CNP0078158 C28H48O4 85.1006:[C6H13]+;95.0865:[C7H12-H]+;109.1004:[C8H14-H]+;149.022:[C8H5O3]+;197.0811:[C10H11O4+H]+H+;239.1259:[C13H17O4+H]+H+;419.3508:[C27H45O3+H]+H+ UHFFFAOYSA QUMFQHZIHBPZFC 216.77292535419252 85.1006_432.9;95.0865_266.4;109.1004_249.8;149.022_477.3;197.0811_316.3;239.1259_238.7;419.3508_999.0 7 15 1872 1872_CNP0078158 0.6746630701355134 0.6668486354417577 InChI=1S/C28H48O4/c1-16(2)17(3)7-8-18(4)20-9-10-21-23-22(12-13-26(20,21)5)27(6)14-11-19(29)15-28(27,32)25(31)24(23)30/h16,18-25,29-32H,3,7-15H2,1-2,4-6H3 448.0;1044.0;1244.0;796.0;1044.0;1244.0;696.0 2 85.1006:[C]([C])([C])C(=[C])[C];95.0865:[C]([C][C]=[C])[C]([C])[C];107.085:[C]1[C][C]([C][C])[C]([C])[C]1;109.1004:[C]([C]C(=[C])[C][C])[C][C];173.081:[C]1[C][C]([C]C([C]([C][O])[O])([C]1)[O])[O];197.0811:[C]1[C][C]([C]C2([C]([C]([C][C][C]12)[O])[O])[O])[O];419.3508:[C]([C]C(=[C])[C]([C])[C])[C]([C])[C]1[C][C][C]2[C]3[C]([C][C]C12[C])C([C])([C][C])C([C])([C]([C]3[O])[O])[O] 448.35526001599993 CNP0356558 C28H48O4 85.1006:[C6H11+H]+H+;95.0865:[C7H11]+;107.085:[C8H13-2H]+;109.1004:[C8H14-H]+;173.081:[C8H13O4]+;197.0811:[C10H15O4-2H]+;419.3508:[C27H46O3]+H+ UHFFFAOYSA CSEIKYIGVBFUKD 215.40493929439296 85.1006_432.9;95.0865_266.4;107.085_233.1;109.1004_249.8;173.081_272.0;197.0811_316.3;419.3508_999.0 7 15 1872 1872_CNP0356558 0.7915175660405377 0.651889599242218 InChI=1S/C28H48O4/c1-14(2)15(3)7-8-16(4)19-9-10-20-18-13-22(30)21-11-17(29)12-23(31)28(21,6)24(18)25-26(32-25)27(19,20)5/h14-26,29-31H,7-13H2,1-6H3 348.0;1244.0;1244.0;1044.0;796.0;696.0 2 85.1006:[C]([C])([C])[C]([C])[C];95.0865:[C]([C])[C]([C])[C][C][C];107.085:[C]1[C][C]([C][C])[C]([C])[C]1;109.1004:[C]1[C][C]([C][C])[C]([C])[C]1;239.1259:[C]1([C][C]2[C]([C][C][C]([C]3[C]O3)C2([C])[C]([C]1)[O])[O])[O];419.3508:[C]([C][C]([C])[C]([C])[C])[C]([C])[C]1[C][C][C]2[C]3[C][C]([C]([C])C([C])([C]([C])[O])[C]3[C]4[C](C12[C])O4)[O] 448.35526001599993 CNP0303195 C28H48O4 85.1006:[C6H13]+;95.0865:[C7H13-2H]+;107.085:[C8H13-2H]+;109.1004:[C8H13]+;239.1259:[C13H20O4-H]+;419.3508:[C27H46O3]+H+ UHFFFAOYSA NDAMRELOBOAYDB 210.5728827928004 85.1006_432.9;95.0865_266.4;107.085_233.1;109.1004_249.8;239.1259_238.7;419.3508_999.0 6 15 1872 1872_CNP0303195 0.7715879351803181 0.6319329608884685 InChI=1S/C28H48O4/c1-16(2)17(3)7-8-18(4)21-9-10-22-20-13-24(31)28(32)14-19(29)11-12-27(28,6)25(20)23(30)15-26(21,22)5/h16,18-25,29-32H,3,7-15H2,1-2,4-6H3 448.0;1044.0;1244.0;796.0;1592.0;696.0 2 85.1006:[C]([C])([C])C(=[C])[C];95.0865:[C]([C][C]=[C])[C]([C])[C];107.085:[C]1[C][C]([C][C])[C]([C])[C]1;109.1004:[C]([C]C(=[C])[C][C])[C][C];239.1259:[C]1[C][C]([C]C2([C]([C][C]([C])[C]([C][O])C12[C])[O])[O])[O];419.3508:[C]([C]C(=[C])[C]([C])[C])[C]([C])[C]1[C][C][C]2[C]3[C][C](C([C])(C([C])([C][C])[C]3[C]([C]C12[C])[O])[O])[O] 448.35526001599993 CNP0427984 C28H48O4 85.1006:[C6H11+H]+H+;95.0865:[C7H11]+;107.085:[C8H13-2H]+;109.1004:[C8H14-H]+;239.1259:[C13H21O4-2H]+;419.3508:[C27H46O3]+H+ UHFFFAOYSA CMFURINKGNDZMC 204.12650464243976 85.1006_432.9;95.0865_266.4;107.085_233.1;109.1004_249.8;239.1259_238.7;419.3508_999.0 6 15 1872 1872_CNP0427984 0.7755153781883934 0.6291342794160422 InChI=1S/C28H48O4/c1-16(2)17(3)7-8-18(4)21-9-10-22-20-13-24(31)28(32)14-19(29)11-12-27(28,6)25(20)23(30)15-26(21,22)5/h7-8,16-25,29-32H,9-15H2,1-6H3 612.0;1044.0;1244.0;796.0;1592.0;696.0 2 85.1006:[C]([C])([C])[C]([C])[C];95.0865:[C](=[C])[C]([C])[C][C][C];107.085:[C]1[C][C]([C][C])[C]([C])[C]1;109.1004:[C](=[C][C]([C])[C][C])[C][C];239.1259:[C]1[C][C]([C]C2([C]([C][C]([C])[C]([C][O])C12[C])[O])[O])[O];419.3508:[C](=[C][C]([C])[C]([C])[C])[C]([C])[C]1[C][C][C]2[C]3[C][C](C([C])(C([C])([C][C])[C]3[C]([C]C12[C])[O])[O])[O] 448.35526001599993 CNP0199361 C28H48O4 85.1006:[C6H12]+H+;95.0865:[C7H11]+;107.085:[C8H13-2H]+;109.1004:[C8H14-H]+;239.1259:[C13H21O4-2H]+;419.3508:[C27H46O3]+H+ UHFFFAOYSA JFXQCZQLWKZLTI 203.22247668072248 85.1006_432.9;95.0865_266.4;107.085_233.1;109.1004_249.8;239.1259_238.7;419.3508_999.0 6 15 1872 1872_CNP0199361 0.8068130514641768 0.6226308494512626 InChI=1S/C28H48O4/c1-17(2)18(3)6-7-19(4)22-8-9-23-21-14-25(31)28(32)15-20(30)10-13-27(28,16-29)24(21)11-12-26(22,23)5/h17,19-25,29-32H,3,6-16H2,1-2,4-5H3 448.0;1044.0;1244.0;796.0;796.0;696.0 2 85.1006:[C]([C])([C])C(=[C])[C];95.0865:[C]([C][C]=[C])[C]([C])[C];107.085:[C]1[C][C]([C][C])[C]([C])[C]1;109.1004:[C]([C]C(=[C])[C][C])[C][C];173.081:[C]1[C][C]([C]C([C][O])([C]1[C][O])[O])[O];419.3508:[C]([C]C(=[C])[C]([C])[C])[C]([C])[C]1[C][C][C]2[C]3[C][C](C([C])(C([C][C])([C][O])[C]3[C][C]C12[C])[O])[O] 448.355260016 CNP0394537 C28H48O4 85.1006:[C6H11+H]+H+;95.0865:[C7H11]+;107.085:[C8H13-2H]+;109.1004:[C8H14-H]+;173.081:[C8H14O4-H]+;419.3508:[C27H46O3]+H+ UHFFFAOYSA YHXSSRWVHUDCDJ 201.12174367728664 85.1006_432.9;95.0865_266.4;107.085_233.1;109.1004_249.8;173.081_272.0;419.3508_999.0 6 15 1872 1872_CNP0394537 0.7712521314791673 0.6201475770183298 InChI=1S/C28H48O4/c1-16(2)17(3)7-8-18(4)22-14-23(30)25-20-13-24(31)28(32)15-19(29)9-12-27(28,6)21(20)10-11-26(22,25)5/h13,16-19,21-25,29-32H,7-12,14-15H2,1-6H3 348.0;1244.0;1244.0;1392.0;696.0 2 85.1006:[C]([C])([C])[C]([C])[C];95.0865:[C]([C][C][C])[C]([C])[C];109.1004:[C]([C][C][C])[C]([C])[C][C];239.1259:[C]1[C][C]([C]C2([C]([C]=C([C]C12[C])[C][C][O])[O])[O])[O];419.3508:[C]([C][C]([C])[C]([C])[C])[C]([C])[C]1[C][C]([C]2C3=[C][C](C([C])(C([C])([C][C])[C]3[C][C]C12[C])[O])[O])[O] 448.35526001599993 CNP0124334 C28H48O4 85.1006:[C6H13]+;95.0865:[C7H13-2H]+;109.1004:[C8H15-2H]+;239.1259:[C13H19O4]+;419.3508:[C27H46O3]+H+ UHFFFAOYSA SXIGWUNOQFOPHO 200.31959890373847 85.1006_432.9;95.0865_266.4;109.1004_249.8;239.1259_238.7;419.3508_999.0 5 15 1872 1872_CNP0124334 0.7783177588585009 0.6183273306219055 InChI=1S/C28H48O4/c1-16(2)17(3)6-7-18(4)22-10-11-23-21-9-8-19-12-20(30)13-25(32)27(19,5)26(21)24(31)14-28(22,23)15-29/h8,16-18,20-26,29-32H,6-7,9-15H2,1-5H3 348.0;1244.0;1244.0;1492.0;696.0 2 85.1006:[C]([C])([C])[C]([C])[C];95.0865:[C]([C])[C]([C])[C][C][C];109.1004:[C]([C][C][C])[C]([C])[C][C];239.1259:C1(=[C])[C][C]([C][C](C1([C])[C][C]([C][C][C][O])[O])[O])[O];419.3508:[C]([C][C]([C])[C]([C])[C])[C]([C])[C]1[C][C][C]2[C]3[C][C]=C([C])C([C])([C]([C])[O])[C]3[C]([C]C12[C][O])[O] 448.355260016 CNP0250832 C28H48O4 85.1006:[C6H13]+;95.0865:[C7H13-2H]+;109.1004:[C8H15-2H]+;239.1259:[C13H20O4-H]+;419.3508:[C27H46O3]+H+ UHFFFAOYSA IGCWUTPKIZYENF 199.73162429648312 85.1006_432.9;95.0865_266.4;109.1004_249.8;239.1259_238.7;419.3508_999.0 5 15 1872 1872_CNP0250832 0.7922318895138273 0.6040229928177042 InChI=1S/C28H48O4/c1-17(2)23-13-7-19(5)15-25(23)31-27(29)21-9-11-22(12-10-21)28(30)32-26-16-20(6)8-14-24(26)18(3)4/h17-26H,7-16H2,1-6H3 696.0;808.0;1244.0;920.0;1056.0;1056.0;1191.0 2 85.1006:[C]([C])[C][C]([C])[C];95.0865:[C]1[C][C]([C])[C][C][C]1;109.1004:[C]([C][C]([C])[C])[C][C][C];173.081:[C]1[C][C]([C][C][C]1C(=O)[O])C(=O)[O];197.0811:[C]1[C][C]([C][C][C]1C(=O)[O])C(=O)O[C][C];239.1259:[C]1[C][C]([C][C][C]1C(=O)[O])C(=O)O[C][C][C]([C])[C];419.3508:[C]1[C][C]([C][C][C]1C(=O)O[C]2[C][C]([C])[C][C][C]2[C]([C])[C])[C]O[C]3[C][C]([C])[C][C][C]3[C][C] 448.355260016 CNP0156038 C28H48O4 85.1006:[C6H12]+H+;95.0865:[C7H12-H]+;109.1004:[C8H15-2H]+;173.081:[C8H10O4+2H]+H+;197.0811:[C10H13O4]+;239.1259:[C13H19O4]+;419.3508:[C27H45O3+H]+H+ UHFFFAOYSA KRLZDCUGJCHXMY 195.1110479728632 85.1006_432.9;95.0865_266.4;109.1004_249.8;173.081_272.0;197.0811_316.3;239.1259_238.7;419.3508_999.0 7 15 1872 1872_CNP0156038 1.0 0.5786630638757587 InChI=1S/C28H48O4/c1-17(2)18(3)6-7-19(4)21-8-9-22-23-15-25(31)24-14-20(30)10-11-27(24,16-29)28(23,32)13-12-26(21,22)5/h17,19-25,29-32H,3,6-16H2,1-2,4-5H3 448.0;1044.0;1244.0;796.0;696.0 2 85.1006:[C]([C])([C])C(=[C])[C];95.0865:[C]([C][C]=[C])[C]([C])[C];107.085:[C]1[C][C]([C][C])[C]([C])[C]1;109.1004:[C]([C]C(=[C])[C][C])[C][C];419.3508:[C]([C]C(=[C])[C]([C])[C])[C]([C])[C]1[C][C][C]2[C]3[C][C]([C]([C])C([C][C])([C][O])C3([C][C]C12[C])[O])[O] 448.35526001599993 CNP0018049 C28H48O4 85.1006:[C6H11+H]+H+;95.0865:[C7H11]+;107.085:[C8H13-2H]+;109.1004:[C8H14-H]+;419.3508:[C27H46O3]+H+ UHFFFAOYSA IXRQKODUBYDRKP 186.91930300418505 85.1006_432.9;95.0865_266.4;107.085_233.1;109.1004_249.8;419.3508_999.0 5 15 1872 1872_CNP0018049 0.7506059901012657 0.5776587947149029 InChI=1S/C28H48O4/c1-16(2)17(3)7-8-18(4)21-9-10-22-20-13-25(31)28(32)15-19(29)11-12-26(28,5)23(20)14-24(30)27(21,22)6/h17-25,29-32H,1,7-15H2,2-6H3 448.0;1244.0;1244.0;796.0;696.0 2 85.1006:C(=[C])([C])[C]([C])[C];95.0865:[C]([C])[C]([C])[C][C][C];107.085:[C]1[C][C]([C][C])[C]([C])[C]1;109.1004:[C]([C][C]([C])[C]=[C])[C][C];419.3508:[C]([C][C]([C])C(=[C])[C])[C]([C])[C]1[C][C][C]2[C]3[C][C](C([C])(C([C])([C][C])[C]3[C][C](C12[C])[O])[O])[O] 448.35526001599993 CNP0330250 C28H48O4 85.1006:[C6H11+H]+H+;95.0865:[C7H13-2H]+;107.085:[C8H13-2H]+;109.1004:[C8H14-H]+;419.3508:[C27H46O3]+H+ UHFFFAOYSA QPSIXZTWWLBRTC 186.59490474327225 85.1006_432.9;95.0865_266.4;107.085_233.1;109.1004_249.8;419.3508_999.0 5 15 1872 1872_CNP0330250 0.7449210170151301 0.57726942988852 InChI=1S/C28H48O4/c1-16(2)17(3)7-12-28(6,32)25-23(31)15-21-24-20(9-11-27(21,25)5)26(4)10-8-19(29)13-18(26)14-22(24)30/h14,16-17,19-25,29-32H,7-13,15H2,1-6H3 348.0;1392.0;1056.0;1256.0;696.0 2 85.1006:[C]([C])([C])[C]([C])[C];95.0865:[C]([C])[C]([C])C([C])=[C];107.085:[C]1[C][C][C]C(=[C])[C]1[C];109.1004:[C]1[C][C][C]C(=[C])[C]1[C];419.3508:[C]([C])C1([C])C([C])=[C][C]([C]2[C]1[C][C]C3([C])[C]2[C][C]([C]3C([C])([C][C][C]([C])[C]([C])[C])[O])[O])[O] 448.35526001599993 CNP0158088 C28H48O4 85.1006:[C6H13]+;95.0865:[C7H10]+H+;107.085:[C8H10]+H+;109.1004:[C8H10+2H]+H+;419.3508:[C27H46O3]+H+ UHFFFAOYSA NAPNLPVMHUZNFG 186.469132413042 85.1006_432.9;95.0865_266.4;107.085_233.1;109.1004_249.8;419.3508_999.0 5 15 1872 1872_CNP0158088 0.762272109769693 0.5758643824033322 InChI=1S/C28H48O4/c1-17(2)18(3)7-8-19(4)22-9-10-23(27(22,5)13-14-29)21-16-25(31)24-15-20(30)11-12-28(24,6)26(21)32/h7-8,17-25,29-31H,9-16H2,1-6H3 612.0;1044.0;1244.0;796.0;696.0 2 85.1006:[C]([C])([C])[C]([C])[C];95.0865:[C](=[C])[C]([C])[C][C][C];107.085:[C](=[C][C][C])[C]([C])[C][C];109.1004:[C](=[C][C]([C])[C][C])[C][C];419.3508:[C](=[C][C]([C])[C]([C])[C])[C]([C])[C]1[C][C][C]([C]2[C][C]([C]([C])C([C])([C][C])C2=O)[O])C1([C])[C][C][O] 448.35526001599993 CNP0431583 C28H48O4 85.1006:[C6H12]+H+;95.0865:[C7H11]+;107.085:[C8H13-2H]+;109.1004:[C8H14-H]+;419.3508:[C27H46O3]+H+ UHFFFAOYSA MNYMBHVNPKVRGI 186.01527504246772 85.1006_432.9;95.0865_266.4;107.085_233.1;109.1004_249.8;419.3508_999.0 5 15 1872 1872_CNP0431583 0.8310671550519662 0.5755002854809665 InChI=1S/C28H48O4/c1-16(18(3)15-29)6-7-17(2)22-14-25(32)26-20-13-24(31)23-12-19(30)8-10-27(23,4)21(20)9-11-28(22,26)5/h17-26,29-32H,1,6-15H2,2-5H3 896.0;708.0;1244.0;796.0;696.0 2 85.1006:[C]([C][C]=[C])[C][C];95.0865:[C][C]C(=[C])[C]([C])[C];107.085:[C]([C][C]=[C])[C]([C])[C][C];109.1004:[C]([C]C(=[C])[C][C])[C][C];419.3508:[C]([C]C(=[C])[C]([C])[C][O])[C]([C])[C]1[C][C]([C]2[C]3[C][C]([C]([C])C([C])([C][C])[C]3[C][C]C12[C])[O])[O] 448.35526001599993 CNP0144826 C28H48O4 85.1006:[C6H10+2H]+H+;95.0865:[C7H11]+;107.085:[C8H13-2H]+;109.1004:[C8H14-H]+;419.3508:[C27H46O3]+H+ UHFFFAOYSA KZKDLDINCJUKQF 185.8976647313849 85.1006_432.9;95.0865_266.4;107.085_233.1;109.1004_249.8;419.3508_999.0 5 15 1872 1872_CNP0144826 0.7401652287300495 0.5755002854809665 InChI=1S/C28H48O4/c1-16(18(3)15-29)6-7-17(2)22-14-25(32)26-20-13-24(31)23-12-19(30)8-10-27(23,4)21(20)9-11-28(22,26)5/h6-7,16-26,29-32H,8-15H2,1-5H3 896.0;708.0;1244.0;796.0;696.0 2 85.1006:[C](=[C][C][C])[C][C];95.0865:[C]=[C][C]([C])[C]([C])[C];107.085:[C](=[C][C][C])[C]([C])[C][C];109.1004:[C](=[C][C]([C])[C][C])[C][C];419.3508:[C](=[C][C]([C])[C]([C])[C][O])[C]([C])[C]1[C][C]([C]2[C]3[C][C]([C]([C])C([C])([C][C])[C]3[C][C]C12[C])[O])[O] 448.35526001599993 CNP0252176 C28H48O4 85.1006:[C6H10+2H]+H+;95.0865:[C7H11]+;107.085:[C8H13-2H]+;109.1004:[C8H14-H]+;419.3508:[C27H46O3]+H+ UHFFFAOYSA DUCRVTKCYSCQLO 185.8976647313849 85.1006_432.9;95.0865_266.4;107.085_233.1;109.1004_249.8;419.3508_999.0 5 15 1872 1872_CNP0252176 0.7787103844880152 0.5735449823594664 InChI=1S/C28H48O4/c1-17(7-8-18(2)25(3,4)31)21-9-10-22-20-15-24(30)28(32)16-19(29)11-14-27(28,6)23(20)12-13-26(21,22)5/h17-23,29,31-32H,7-16H2,1-6H3 696.0;908.0;1244.0;1044.0;696.0 2 85.1006:[C]([C][C][C])[C][C];95.0865:[C]([C])[C]([C])[C]([C])[C];107.085:[C]1[C][C]([C][C])[C]([C])[C]1;109.1004:[C]1[C][C]([C][C])[C]([C])[C]1;419.3508:[C]([C][C]([C])[C]1[C][C][C]2[C]3[C]C(C([C])(C([C])([C][C])[C]3[C][C]C12[C])[O])=O)[C]([C])C([C])([C])[O] 448.35526001599993 CNP0398888 C28H48O4 85.1006:[C6H12]+H+;95.0865:[C7H13-2H]+;107.085:[C8H13-2H]+;109.1004:[C8H13]+;419.3508:[C27H46O3]+H+ UHFFFAOYSA IXFQYNIGWDSRIZ 185.26606420346323 85.1006_432.9;95.0865_266.4;107.085_233.1;109.1004_249.8;419.3508_999.0 5 15 1872 1872_CNP0398888 0.7655434564716426 0.5735449823594664 InChI=1S/C28H48O4/c1-16(7-8-17(2)26(3,4)32)21-11-12-22-20-10-9-18-13-19(29)14-24(31)28(18,6)25(20)23(30)15-27(21,22)5/h9,16-17,19-25,29-32H,7-8,10-15H2,1-6H3 696.0;908.0;1244.0;1044.0;696.0 2 85.1006:[C]([C][C][C])[C][C];95.0865:[C]([C])[C]([C])[C]([C])[C];107.085:[C]1[C][C]([C][C])[C]([C])[C]1;109.1004:[C]1[C][C]([C][C])[C]([C])[C]1;419.3508:[C]([C][C]([C])[C]1[C][C][C]2[C]3[C][C]=C([C])C([C])([C]([C])[O])[C]3[C]([C]C12[C])[O])[C]([C])C([C])([C])[O] 448.35526001599993 CNP0430643 C28H48O4 85.1006:[C6H12]+H+;95.0865:[C7H13-2H]+;107.085:[C8H13-2H]+;109.1004:[C8H13]+;419.3508:[C27H46O3]+H+ UHFFFAOYSA KCMLIOHNIZXHAZ 185.26606420346323 85.1006_432.9;95.0865_266.4;107.085_233.1;109.1004_249.8;419.3508_999.0 5 15 1872 1872_CNP0430643 0.777786442173078 0.5733595327691172 InChI=1S/C28H48O4/c1-17(7-8-18(2)25(3,4)31)21-9-10-22-20-15-24(30)28(32)16-19(29)11-14-27(28,6)23(20)12-13-26(21,22)5/h7-8,17-24,29-32H,9-16H2,1-6H3 896.0;708.0;1244.0;1044.0;696.0 2 85.1006:[C](=[C][C][C])[C][C];95.0865:[C](=[C])[C]([C])[C]([C])[C];107.085:[C]1[C][C]([C][C])[C]([C])[C]1;109.1004:[C]1[C][C]([C][C])[C]([C])[C]1;419.3508:[C](=[C][C]([C])[C]1[C][C][C]2[C]3[C][C](C([C])(C([C])([C][C])[C]3[C][C]C12[C])[O])[O])[C]([C])C([C])([C])[O] 448.35526001599993 CNP0307592 C28H48O4 85.1006:[C6H10+2H]+H+;95.0865:[C7H11]+;107.085:[C8H13-2H]+;109.1004:[C8H13]+;419.3508:[C27H46O3]+H+ UHFFFAOYSA MDEALKHTZSTUGC 185.206160417764 85.1006_432.9;95.0865_266.4;107.085_233.1;109.1004_249.8;419.3508_999.0 5 15 1872 1872_CNP0307592 0.7784098518510555 0.5715539741341279 InChI=1S/C28H48O4/c1-16(25(3,4)31)13-23(30)17(2)20-7-8-21-19-14-24-28(32-24)15-18(29)9-12-27(28,6)22(19)10-11-26(20,21)5/h16-24,29-31H,7-15H2,1-6H3 808.0;1044.0;1244.0;1044.0;696.0 2 85.1006:[C]([C])([C])[C]([C])[C];95.0865:[C]1[C][C]C([C])([C])[C]1;107.085:[C]1[C][C]C([C])([C][C])[C]1;109.1004:[C]1[C][C]C([C])([C][C])[C]1;419.3508:[C]1[C][C]([C]([C])[C]([C][C]([C])C([C])([C])[O])[O])C2([C])[C][C][C]3[C]([C][C]4C([C])(C3([C])[C][C])O4)[C]12 448.35526001599993 CNP0430813 C28H48O4 85.1006:[C6H11+H]+H+;95.0865:[C7H11]+;107.085:[C8H13-2H]+;109.1004:[C8H13]+;419.3508:[C27H46O3]+H+ UHFFFAOYSA KOYUOKDHYAXWHZ 184.62293024004205 85.1006_432.9;95.0865_266.4;107.085_233.1;109.1004_249.8;419.3508_999.0 5 15 1872 1872_CNP0430813 0.7411282774940112 0.570723933440793 InChI=1S/C28H48O4/c1-15(2)16(3)25(31)26(32)17(4)20-7-8-21-19-14-24(30)23-13-18(29)9-11-28(23,6)22(19)10-12-27(20,21)5/h15-23,25-26,29,31-32H,7-14H2,1-6H3 908.0;1044.0;1244.0;1044.0;696.0 2 85.1006:[C]([C])([C])[C]([C])[C];95.0865:[C]1[C][C]C([C])([C])[C]1;107.085:[C]1[C][C]C([C])([C][C])[C]1;109.1004:[C]1[C][C]C([C])([C][C])[C]1;419.3508:[C]1[C][C]([C]([C])[C]([C]([C]([C])[C]([C])[C])[O])[O])C2([C])[C][C][C]3[C]([C]C([C]([C])C3([C])[C][C])=O)[C]12 448.35526001599993 CNP0204072 C28H48O4 85.1006:[C6H10+2H]+H+;95.0865:[C7H11]+;107.085:[C8H13-2H]+;109.1004:[C8H13]+;419.3508:[C27H46O3]+H+ UHFFFAOYSA SBSXXCCMIWEPEE 184.35481112626255 85.1006_432.9;95.0865_266.4;107.085_233.1;109.1004_249.8;419.3508_999.0 5 15 1872 1872_CNP0204072 0.7792546775188234 0.5702855748753061 InChI=1S/C28H48O4/c1-17(2)28(32,16-29)13-8-18(3)21-6-7-22-25-23(10-12-27(21,22)5)26(4)11-9-20(30)14-19(26)15-24(25)31/h15,17-18,20-25,29-32H,6-14,16H2,1-5H3 1144.0;1044.0;1056.0;1044.0;696.0 2 85.1006:[C][C][C][C]([C])[C];95.0865:[C]1[C][C]C([C])([C])[C]1;107.085:[C]1[C][C][C]C(=[C])[C]1[C];109.1004:[C]1[C][C]([C][C])[C]([C])[C]1;419.3508:[C]1[C][C]([C]([C])[C][C]C([C][O])([C]([C])[C])[O])C2([C])[C][C][C]3[C]([C]12)[C]([C]=C([C])C3([C])[C][C])[O] 448.355260016 CNP0116860 C28H48O4 85.1006:[C6H11+H]+H+;95.0865:[C7H11]+;107.085:[C8H10]+H+;109.1004:[C8H13]+;419.3508:[C27H46O3]+H+ UHFFFAOYSA IOUFZQNFNWOOHO 184.2132128756711 85.1006_432.9;95.0865_266.4;107.085_233.1;109.1004_249.8;419.3508_999.0 5 15 1872 1872_CNP0116860 0.7579092362320381 0.569680714266093 InChI=1S/C28H48O4/c1-17(7-6-8-18(2)26(31)32-5)21-9-10-22-25-23(12-14-28(21,22)4)27(3)13-11-20(29)15-19(27)16-24(25)30/h17-25,29-30H,6-16H2,1-5H3 1144.0;1044.0;1156.0;1044.0;696.0 2 85.1006:[C][C][C][C]([C])[C];95.0865:[C]1[C][C]C([C])([C])[C]1;107.085:[C]1[C][C][C][C]([C])[C]1[C];109.1004:[C]1[C][C]([C][C])[C]([C])[C]1;419.3508:[C]([C][C][C]([C])C(=O)O[C])[C]([C])[C]1[C][C][C]2[C]3[C]([C][C]C12[C])C([C])([C][C])[C]([C])[C][C]3[O] 448.35526001599993 CNP0276987 C28H48O4 85.1006:[C6H11+H]+H+;95.0865:[C7H11]+;107.085:[C8H12-H]+;109.1004:[C8H13]+;419.3508:[C27H46O3]+H+ UHFFFAOYSA MLFCVGMJWKXAOJ 184.01783126148692 85.1006_432.9;95.0865_266.4;107.085_233.1;109.1004_249.8;419.3508_999.0 5 15 1872 1872_CNP0276987 0.9462005772816807 0.5652114542462845 InChI=1S/C28H48O4/c1-16(2)17(3)6-7-18(15-29)20-10-11-21-19-8-9-22-26(32)23(30)12-13-27(22,4)25(19)24(31)14-28(20,21)5/h16,18-26,29-32H,3,6-15H2,1-2,4-5H3 448.0;1044.0;796.0;696.0 2 85.1006:[C]([C])([C])C(=[C])[C];95.0865:[C]1[C][C]C([C])([C])[C]1;109.1004:[C]([C]C(=[C])[C]([C])[C])[C];419.3508:[C]([C]C(=[C])[C]([C])[C])[C]([C][O])[C]1[C][C][C]2[C]3[C][C][C]([C][O])C([C])([C][C])[C]3[C]([C]C12[C])[O] 448.35526001599993 CNP0284610 C28H48O4 85.1006:[C6H11+H]+H+;95.0865:[C7H11]+;109.1004:[C8H14-H]+;419.3508:[C27H46O3]+H+ UHFFFAOYSA OWQHCRABNNQOPE 182.57417428733723 85.1006_432.9;95.0865_266.4;109.1004_249.8;419.3508_999.0 4 15 1872 1872_CNP0284610 0.7399003873326813 0.563484653639562 InChI=1S/C28H48O4/c1-24(2)19-9-14-26(4)20(25(19,3)12-10-21(24)30)16-18(29)23-17(8-13-27(23,26)5)28(6)15-11-22(31-7)32-28/h17-23,29-30H,8-16H2,1-7H3 1256.0;1492.0;1504.0;1404.0;696.0 2 85.1006:[C][C][C][C]([C])[C];95.0865:[C]([C])[C]([C])[C]([C])[C];107.085:[C]1[C][C]([C][C]1[C])[C][C];109.1004:[C]1[C][C]([C][C]1[C])[C][C];419.3508:[C]1[C][C](C([C])([C])[C]2[C][C]C([C])([C]([C])C12[C])C3([C])[C][C][C]([C]3)C4([C])[C][C][C](O[C])O4)[O] 448.35526001599993 CNP0208809 C28H48O4 85.1006:[C6H10+2H]+H+;95.0865:[C7H12-H]+;107.085:[C8H12-H]+;109.1004:[C8H12]+H+;419.3508:[C27H46O3]+H+ UHFFFAOYSA GKPZEBOKFGNWQM 182.0163844680356 85.1006_432.9;95.0865_266.4;107.085_233.1;109.1004_249.8;419.3508_999.0 5 15 1872 1872_CNP0208809 0.6957596685253965 0.5634081878081758 InChI=1S/C28H48O4/c1-17(2)18(3)7-8-19(4)22-9-10-23(26(22,5)13-14-29)21-15-24-28(32-24)16-20(30)11-12-27(28,6)25(21)31/h17-24,29-30H,7-16H2,1-6H3 348.0;1244.0;1244.0;696.0 2 85.1006:[C]([C])([C])[C]([C])[C];95.0865:[C]([C])[C]([C])[C][C][C];109.1004:[C]([C][C][C])[C]([C])[C][C];419.3508:[C]([C][C]([C])[C]([C])[C])[C]([C])[C]1[C][C][C]([C]2[C][C]3C([C])(C([C])([C][C])C2=O)O3)C1([C])[C][C][O] 448.35526001599993 CNP0234485 C28H48O4 85.1006:[C6H13]+;95.0865:[C7H13-2H]+;109.1004:[C8H15-2H]+;419.3508:[C27H46O3]+H+ UHFFFAOYSA DIFSFFZHWQSHBX 181.9916845333092 85.1006_432.9;95.0865_266.4;109.1004_249.8;419.3508_999.0 4 15 1872 1872_CNP0234485 0.7825414320652999 0.5602918981162801 InChI=1S/C28H48O4/c1-16(2)18(15-29)7-6-17(3)22-14-25(32)26-20-13-24(31)23-12-19(30)8-10-27(23,4)21(20)9-11-28(22,26)5/h6-7,16-26,29-32H,8-15H2,1-5H3 1172.0;708.0;796.0;696.0 2 85.1006:[C]([C])([C])[C]([C])[C];95.0865:[C](=[C])[C]([C])[C]([C])[C];109.1004:[C](=[C][C][C])[C][C]([C])[C];419.3508:[C](=[C][C]([C])[C]1[C][C]([C]2[C]3[C][C]([C]([C])C([C])([C][C])[C]3[C][C]C12[C])[O])[O])[C]([C][O])[C]([C])[C] 448.355260016 CNP0244696 C28H48O4 85.1006:[C6H10+2H]+H+;95.0865:[C7H11]+;109.1004:[C8H14-H]+;419.3508:[C27H46O3]+H+ UHFFFAOYSA OPELMUKUWKWTPN 180.9850630059788 85.1006_432.9;95.0865_266.4;109.1004_249.8;419.3508_999.0 4 15 1872 1872_CNP0244696 0.7712906180084933 0.5570764616722934 InChI=1S/C28H48O4/c1-17(25(31)15-19(16-29)26(2,3)32)22-8-9-23-21-7-6-18-14-20(30)10-12-27(18,4)24(21)11-13-28(22,23)5/h6,17,19-25,29-32H,7-16H2,1-5H3 1044.0;1056.0;1044.0;696.0 2 95.0865:[C]1[C][C]C([C])([C])[C]1;107.085:[C]1[C][C][C]C(=[C])[C]1[C];109.1004:[C]1[C][C]C([C])([C][C])[C]1;419.3508:[C]1[C]=C([C])C([C])([C][C])[C]2[C][C]C3([C])[C]([C][C][C]3[C]12)[C]([C])[C]([C][C]([C][O])C([C])([C])[O])[O] 448.35526001599993 CNP0427428 C28H48O4 95.0865:[C7H11]+;107.085:[C8H10]+H+;109.1004:[C8H13]+;419.3508:[C27H46O3]+H+ UHFFFAOYSA BFMCGCIIJRFLCV 179.9464151701576 95.0865_266.4;107.085_233.1;109.1004_249.8;419.3508_999.0 4 15 1872 1872_CNP0427428 0.7686130788670403 0.5559996711613199 InChI=1S/C28H48O4/c1-15(2)16(3)25(31)26(32)17(4)20-9-10-21-19-8-7-18-13-23(29)24(30)14-28(18,6)22(19)11-12-27(20,21)5/h15,17-26,29-32H,3,7-14H2,1-2,4-6H3 1044.0;1244.0;1044.0;696.0 2 95.0865:[C]1[C][C]C([C])([C])[C]1;107.085:[C]1[C][C]C([C])([C][C])[C]1;109.1004:[C]1[C][C]C([C])([C][C])[C]1;419.3508:[C]1[C][C]([C])C([C])([C][C][O])[C]2[C][C]C3([C])[C]([C][C][C]3[C]12)[C]([C])[C]([C](C(=[C])[C]([C])[C])[O])[O] 448.35526001599993 CNP0276624 C28H48O4 95.0865:[C7H11]+;107.085:[C8H13-2H]+;109.1004:[C8H13]+;419.3508:[C27H46O3]+H+ UHFFFAOYSA YCYJLHFHRKUCQX 179.59859111785914 95.0865_266.4;107.085_233.1;109.1004_249.8;419.3508_999.0 4 15 1872 1872_CNP0276624 0.7251916395253056 0.4495821386150378 InChI=1S/C28H48O4/c1-11-17(3)13-19(5)26(30)21(7)15-23(9)28(32)24(10)16-22(8)27(31)20(6)14-18(4)25(29)12-2/h13-17,20-21,24,26-28,30-32H,11-12H2,1-10H3 896.0;808.0;708.0;1191.0 2 85.1006:[C]([C])([C])[C]=[C][C];107.085:[C]([C])[C]([C])[C]=C([C])[C];109.1004:[C]([C])[C]([C])[C]=C([C])[C];419.3508:[C]([C])[C]C([C])=[C][C]([C])[C](C([C])=[C][C]([C])[C](C([C])=[C][C]([C])[C](C([C])=[C][C]([C])[C])[O])[O])[O] 448.355260016 CNP0357914 C28H48O4 85.1006:[C6H10+2H]+H+;107.085:[C8H12-H]+;109.1004:[C8H12]+H+;419.3508:[C27H45O3+H]+H+ UHFFFAOYSA MFSKGDFHTCLHJG 145.22368065139986 85.1006_432.9;107.085_233.1;109.1004_249.8;419.3508_999.0 4 15 1872 1872_CNP0357914 0.6408798737810095 0.4110487321239593 InChI=1S/C26H45N3O3/c1-19(30)28-15-8-20(9-16-28)27-22-18-24(2,3)21-17-25(4,32)11-12-26(21,22)10-7-23(31)29-13-5-6-14-29/h20-22,27,32H,5-18H2,1-4H3/p+1 1492.0;1191.0 2 85.1006:[C]([C])C([C])([C])[C];419.3508:[C]1[C][C]N([C]1)C([C][C]C23[C][C]C([C])([C][C]3C([C])([C])[C][C]2[N+][C]4[C][C]N([C][C]4)[C])[O])=O 448.35336875209 CNP0051167 C26H46N3O3+ 85.1006:[C6H11+H]+H+;419.3508:[C25H43N3O2+H]+H+ UHFFFAOYSA ZBSMBOUJSILFQA 132.7766489790349 85.1006_432.9;419.3508_999.0 2 15 1872 1872_CNP0051167 0.5557139730471103 1.0 InChI=1S/C21H36O4/c1-16-8-7-10-20(5,24)12-13-21(25-6,19(3,4)23)11-9-17(2)15-18(22)14-16/h8,12-13,17,23-24H,7,9-11,14-15H2,1-6H3 696.0;1156.0;796.0;1056.0;696.0;448.0 2 57.0696:[C]([C])([C])[C];79.0531:[C]([C])[C]([C])[C]=[C];81.0693:[C]([C][C])=C([C])[C];95.0852:[C]([C][C][C][C])=[C][C];103.0758:C([C])([C])([C]O[C])[O];295.2148:[C]=1[C][C]C([C])([C]=[C][C]([C][C][C]([C])[C]C([C]C1[C])=O)O[C])[O] 352.261359632 CNP0149376 C21H36O4 57.0696:[C4H8]+H+;79.0531:[C6H8-H]+;81.0693:[C6H10-H]+;95.0852:[C7H10]+H+;103.0758:[C5H10O2]+H+;295.2148:[C18H29O3+H]+H+ UHFFFAOYSA PUAPJGQBSUWLAY 111.73520831484537 57.0696_204.6;79.0531_214.1;81.0693_214.1;95.0852_195.0;103.0758_999.0;295.2148_261.6 6 14 1366 1366_CNP0149376 0.9521350829566697 0.93766067704642 InChI=1S/C21H36O4/c1-4-5-13-16-20(25-19(2)22)17-14-11-9-7-6-8-10-12-15-18-21(23)24-3/h9,11,14,17,20H,4-8,10,12-13,15-16,18H2,1-3H3 348.0;796.0;696.0;696.0;448.0;708.0 2 57.0696:[C]([C])[C][C];79.0531:[C]([C])[C]=[C][C]=[C];81.0693:[C]([C])[C]=[C][C]=[C];95.0852:[C]([C][C])[C]=[C][C]=[C];103.0758:[C]([C])[C]C(=O)O[C];295.2148:[C]([C])[C][C][C]([C]=[C][C]=[C][C][C][C][C][C][C][C]C(=O)O[C])[O] 352.261359632 CNP0155885 C21H36O4 57.0696:[C4H9]+;79.0531:[C6H8-H]+;81.0693:[C6H8]+H+;95.0852:[C7H10]+H+;103.0758:[C5H9O2+H]+H+;295.2148:[C18H30O3]+H+ UHFFFAOYSA FVCFYYSXQUEISL 104.76971107842068 57.0696_204.6;79.0531_214.1;81.0693_214.1;95.0852_195.0;103.0758_999.0;295.2148_261.6 6 14 1366 1366_CNP0155885 0.8402921410828382 0.8800040453909194 InChI=1S/C21H36O4/c1-14(2)17-7-6-12-21(5,25)13-19(23)20(24)16(4)9-11-18(22)15(3)8-10-17/h6-7,14,17-20,22-25H,3-4,8-13H2,1-2,5H3 696.0;1156.0;796.0;796.0;696.0;696.0 2 57.0696:[C]([C])([C])[C];79.0531:[C]([C])[C]C(=[C])[C];81.0693:[C](=[C])[C][C]([C])[C];95.0852:[C](=[C])[C]([C])[C]([C])[C];103.0758:[C]([C]C([C])([C])[O])[O];295.2148:[C](=[C])[C]([C][C]C(=[C])[C]([C][C]C(=[C])[C]([C]([C])[O])[O])[O])[C]([C])[C] 352.261359632 CNP0132691 C21H36O4 57.0696:[C4H8]+H+;79.0531:[C6H8-H]+;81.0693:[C6H10-H]+;95.0852:[C7H12-H]+;103.0758:[C5H10O2]+H+;295.2148:[C18H30O3]+H+ UHFFFAOYSA VWTJAPTYTKEMSK 98.327435329661 57.0696_204.6;79.0531_214.1;81.0693_214.1;95.0852_195.0;103.0758_999.0;295.2148_261.6 6 14 1366 1366_CNP0132691 0.8521841915130063 0.8800040453909194 InChI=1S/C21H36O4/c1-15(2)17-7-6-11-20(4,24)13-18(22)14-21(5,25)12-10-19(23)16(3)8-9-17/h6-7,15,17,19,23-25H,3,8-14H2,1-2,4-5H3 696.0;1156.0;796.0;796.0;696.0;696.0 2 57.0696:[C]([C])([C])[C];79.0531:[C][C][C]C(=[C])[C];81.0693:[C](=[C])[C][C]([C])[C];95.0852:[C](=[C])[C]([C])[C]([C])[C];103.0758:[C]([C][C][O])[C]([C])[O];295.2148:[C](=[C])[C]([C][C]C(=[C])[C]([C][C]C([C])([C]C([C])=O)[O])[O])[C]([C])[C] 352.261359632 CNP0234118 C21H36O4 57.0696:[C4H8]+H+;79.0531:[C6H8-H]+;81.0693:[C6H10-H]+;95.0852:[C7H12-H]+;103.0758:[C5H10O2]+H+;295.2148:[C18H30O3]+H+ UHFFFAOYSA DQKQSISVMQRRMJ 98.327435329661 57.0696_204.6;79.0531_214.1;81.0693_214.1;95.0852_195.0;103.0758_999.0;295.2148_261.6 6 14 1366 1366_CNP0234118 0.9607673928069 0.8674321888973462 InChI=1S/C21H36O4/c1-13(11-18(23)25-6)7-9-20(4)14(2)8-10-21(5)15(3)19(24)16(22)12-17(20)21/h13-14,16-17,19,22,24H,3,7-12H2,1-2,4-6H3 696.0;1492.0;1044.0;1244.0;448.0;796.0 2 57.0696:[C][C][C][C];79.0531:[C](=[C])[C]([C])[C][C];81.0693:[C]([C])[C]([C])[C]=[C];95.0852:[C][C][C]([C])[C]([C])[C];103.0758:[C]([C])[C]C(=O)O[C];295.2148:[C]([C][C]([C])[C]C(=O)O[C])C1([C])[C]([C])[C][C][C]([C])[C]1[C][C][O] 352.26135963199994 CNP0416987 C21H36O4 57.0696:[C4H8]+H+;79.0531:[C6H8-H]+;81.0693:[C6H9]+;95.0852:[C7H13-2H]+;103.0758:[C5H9O2+H]+H+;295.2148:[C18H32O3-H]+ UHFFFAOYSA QFSPHXMKLQWTLA 96.92271632544724 57.0696_204.6;79.0531_214.1;81.0693_214.1;95.0852_195.0;103.0758_999.0;295.2148_261.6 6 14 1366 1366_CNP0416987 0.8486340856685191 0.8648054279875991 InChI=1S/C21H36O4/c1-14-17(23)11-21(3)16(12-22)6-5-7-18(21)20(14,2)9-8-15-10-19(24-4)25-13-15/h6,14-15,17-19,22-23H,5,7-13H2,1-4H3 1144.0;1244.0;1144.0;448.0;696.0 2 57.0696:[C]([C])[C][C];81.0693:[C]([C])[C]([C])[C][C];95.0852:[C]=1[C][C][C][C]([C])[C]1;103.0758:[C]1[C][C](O[C])O[C]1;295.2148:[C]=1[C][C][C]([C]([C])[C][C][C]2[C][C](O[C])O[C]2)C([C])([C])C1[C][O] 352.26135963199994 CNP0363826 C21H36O4 57.0696:[C4H7+H]+H+;81.0693:[C6H11-2H]+;95.0852:[C7H9+H]+H+;103.0758:[C5H9O2+H]+H+;295.2148:[C18H30O3]+H+ UHFFFAOYSA GOCXWVDTBKRQRK 96.62921464800336 57.0696_204.6;81.0693_214.1;95.0852_195.0;103.0758_999.0;295.2148_261.6 5 14 1366 1366_CNP0363826 0.7342187993015582 0.8634608559549195 InChI=1S/C21H36O4/c1-15-7-10-21(14-23)17(12-22)5-4-6-18(21)20(15,2)9-8-16-11-19(24-3)25-13-16/h5,15-16,18-19,22-23H,4,6-14H2,1-3H3 696.0;1244.0;1244.0;448.0;708.0 2 57.0696:[C][C][C][C];81.0693:[C]([C])([C])[C]([C])[C];95.0852:[C][C][C]([C])[C]([C])[C];103.0758:[C]1[C][C](O[C])O[C]1;295.2148:[C]=1[C][C][C]2C([C])([C][C][C][C][O])[C]([C])[C][C]C2([C][O])C1[C][O] 352.26135963199994 CNP0138899 C21H36O4 57.0696:[C4H8]+H+;81.0693:[C6H11-2H]+;95.0852:[C7H13-2H]+;103.0758:[C5H9O2+H]+H+;295.2148:[C18H30O3]+H+ UHFFFAOYSA FECFLNMGJZPFNI 96.4789786118376 57.0696_204.6;81.0693_214.1;95.0852_195.0;103.0758_999.0;295.2148_261.6 5 14 1366 1366_CNP0138899 0.736810036270451 0.861384520992289 InChI=1S/C21H36O4/c1-4-13-9-18(24)19-16(13)10-20(2)7-5-15(14(11-22)12-23)17(20)6-8-21(19,3)25/h6,13-16,18-19,22-25H,4-5,7-12H2,1-3H3 696.0;1408.0;1308.0;1056.0;696.0;696.0 2 57.0696:[C]([C])[C][C];79.0531:[C]1[C][C][C][C]1[C];81.0693:[C]1[C][C][C][C]1[C];95.0852:[C]([C])[C]1[C][C][C][C]1;103.0758:[C]([C][O])([C][O])[C][C];295.2148:[C]([C])[C]1[C][C]([C][C]1[C]C2([C])[C][C][C]([C]([C][O])[C][O])C2=[C])[O] 352.261359632 CNP0154200 C21H36O4 57.0696:[C4H8]+H+;79.0531:[C6H8-H]+;81.0693:[C6H8]+H+;95.0852:[C7H10]+H+;103.0758:[C5H10O2]+H+;295.2148:[C18H30O3]+H+ UHFFFAOYSA OHNVMRBSEQNCQL 96.24697889225668 57.0696_204.6;79.0531_214.1;81.0693_214.1;95.0852_195.0;103.0758_999.0;295.2148_261.6 6 14 1366 1366_CNP0154200 0.8161077808010543 0.8595851173020601 InChI=1S/C21H36O4/c1-12(2)14-8-7-13(3)17-15-11-21(5,23)16(24-6)9-10-20(4,22)19(25-15)18(14)17/h12,14-19,22-23H,3,7-11H2,1-2,4-6H3 696.0;1504.0;1404.0;1044.0;696.0;696.0 2 57.0696:[C]([C])([C])[C];79.0531:C(=[C])([C])[C][C][C];81.0693:C(=[C])([C])[C][C][C];95.0852:[C]([C][C]=[C])[C][C][C];103.0758:[C]([C])([C]([C])[O])O[C];295.2148:[C]1[C]C(=[C])[C]2[C]([C]C([C])([C]([C])O[C])[O])O[C][C]2[C]1[C]([C])[C] 352.261359632 CNP0351416 C21H36O4 57.0696:[C4H8]+H+;79.0531:[C6H8-H]+;81.0693:[C6H8]+H+;95.0852:[C7H11]+;103.0758:[C5H10O2]+H+;295.2148:[C18H30O3]+H+ UHFFFAOYSA OEUGMHUKLQIMAL 96.04592214608648 57.0696_204.6;79.0531_214.1;81.0693_214.1;95.0852_195.0;103.0758_999.0;295.2148_261.6 6 14 1366 1366_CNP0351416 0.6770718500681964 0.8590642211839813 InChI=1S/C21H36O4/c1-14(10-13-25-6)8-9-15-20(4)12-7-11-19(2,3)17(20)16(22)18(23)21(15,5)24/h8-10,15-18,22-24H,7,11-13H2,1-6H3 696.0;708.0;808.0;1256.0;1508.0;612.0 2 57.0696:[C]([C])([C])[C];79.0531:[C]=[C]C([C])=[C][C];81.0693:[C]=[C]C([C])=[C][C];95.0852:[C](=[C]C([C])=[C][C])[C];103.0758:[C]([C])C([C])([C][O])[O];295.2148:[C](=[C][C][C])[C]1C2([C])[C][C][C]C([C])([C])[C]2[C]([C](C1([C])[O])[O])[O] 352.261359632 CNP0349198 C21H36O4 57.0696:[C4H8]+H+;79.0531:[C6H7]+;81.0693:[C6H7+H]+H+;95.0852:[C7H8+2H]+H+;103.0758:[C5H8O2+2H]+H+;295.2148:[C18H30O3]+H+ UHFFFAOYSA KOMLQPBMYPUDGX 95.98771970982251 57.0696_204.6;79.0531_214.1;81.0693_214.1;95.0852_195.0;103.0758_999.0;295.2148_261.6 6 14 1366 1366_CNP0349198 0.7507638827845821 0.8547537676603147 InChI=1S/C21H36O4/c1-14(11-19(22)24-6)7-9-20(4)15(2)8-10-21(5)16(3)12-17(25-23)13-18(20)21/h12,14-15,17-18,23H,7-11,13H2,1-6H3 696.0;1492.0;1244.0;1044.0;448.0;842.0 2 57.0696:[C][C][C][C];79.0531:C([C])(=[C])[C]([C])[C];81.0693:[C]([C])([C])[C]([C])[C];95.0852:[C]([C])[C]([C])C([C])=[C];103.0758:[C]([C])[C]C(=O)O[C];295.2148:[C]([C][C]([C])[C]C(=O)O[C])C1([C])[C]([C])[C][C][C]([C])[C]1[C][C][O] 352.261359632 CNP0269634 C21H36O4 57.0696:[C4H8]+H+;79.0531:[C6H8-H]+;81.0693:[C6H11-2H]+;95.0852:[C7H11]+;103.0758:[C5H9O2+H]+H+;295.2148:[C18H30O3]+H+ UHFFFAOYSA SQSOIDXJDSZGJH 95.5060902874242 57.0696_204.6;79.0531_214.1;81.0693_214.1;95.0852_195.0;103.0758_999.0;295.2148_261.6 6 14 1366 1366_CNP0269634 0.8363943435005029 0.8540496434637465 InChI=1S/C21H36O4/c1-3-4-7-10-18(22)15-13-17-14-16-20(23)19(17)11-8-5-6-9-12-21(24)25-2/h13,15,17-19,22H,3-12,14,16H2,1-2H3 348.0;808.0;1072.0;448.0;796.0 2 57.0696:[C]([C])[C][C];81.0693:[C]([C])[C][C][C][C];95.0852:[C]([C])[C][C][C][C][C];103.0758:[C]([C])[C]C(=O)O[C];295.2148:[C]([C])[C][C][C][C]([C]=[C][C][C][C][C][C][C][C][C]C(=O)O[C])[O] 352.261359632 CNP0366956 C21H36O4 57.0696:[C4H9]+;81.0693:[C6H10-H]+;95.0852:[C7H12-H]+;103.0758:[C5H9O2+H]+H+;295.2148:[C18H32O3-H]+ UHFFFAOYSA ITRBVGLWLFOKTQ 95.42741482364112 57.0696_204.6;81.0693_214.1;95.0852_195.0;103.0758_999.0;295.2148_261.6 5 14 1366 1366_CNP0366956 0.98223126261318 0.8407302445220171 InChI=1S/C21H36O4/c22-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-25-20-21(24)19-23/h8,10,16,18,21-24H,1-7,9,11,13,15,17,19-20H2 696.0;696.0;796.0;796.0;448.0 2 57.0696:[C]([C])[C][C];79.0531:[C]([C])[C]=[C]C#[C];81.0693:[C]([C])[C][C][C]=[C];95.0852:[C]([C][C])[C][C][C]=[C];295.2148:[C]([C][C][C][C][C][C])[C][C][C]=[C]C#C[C]=[C]O[C][C]([C][O])[O] 352.26135963199994 CNP0153594 C21H36O4 57.0696:[C4H8]+H+;79.0531:[C6H6]+H+;81.0693:[C6H10-H]+;95.0852:[C7H12-H]+;295.2148:[C18H29O3+H]+H+ UHFFFAOYSA RFZGOGUSGPXHFK 93.93916900825845 57.0696_204.6;79.0531_214.1;81.0693_214.1;95.0852_195.0;295.2148_261.6 5 14 1366 1366_CNP0153594 0.569217075599317 0.8407302445220171 InChI=1S/C21H36O4/c1-20(23)16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-25-19-21(24)18-22/h7,9,15,17,20-24H,2-6,8,10,12,14,16,18-19H2,1H3 696.0;696.0;796.0;796.0;448.0 2 57.0696:[C]([C])[C][C];79.0531:[C]([C])[C]=[C]C#[C];81.0693:[C]([C][C])[C][C]=[C];95.0852:[C]([C][C][C])[C][C]=[C];295.2148:[C]([C][C][C][C][C][C][C])[C][C]=[C]C#C[C]=[C]O[C][C]([C][O])[O] 352.26135963199994 CNP0329423 C21H36O4 57.0696:[C4H8]+H+;79.0531:[C6H6]+H+;81.0693:[C6H10-H]+;95.0852:[C7H12-H]+;295.2148:[C18H29O3+H]+H+ UHFFFAOYSA JPVHGPAQJWEPFH 93.93916900825845 57.0696_204.6;79.0531_214.1;81.0693_214.1;95.0852_195.0;295.2148_261.6 5 14 1366 1366_CNP0329423 0.569217075599317 0.8341866661080577 InChI=1S/C21H36O4/c1-15(12-18(24)25)7-10-19(3)16(2)8-11-21(14-23)17(13-22)6-5-9-20(19,21)4/h6,15-16,22-23H,5,7-14H2,1-4H3,(H,24,25) 696.0;1244.0;1244.0;448.0;796.0 2 57.0696:[C][C][C][C];81.0693:[C]([C])([C])[C]([C])[C];95.0852:[C][C][C]([C])[C]([C])[C];103.0758:[C]([C])([C])[C]C(=O)[O];295.2148:[C]([C])C1([C])C([C])([C][C][C]([C])[C]C(=O)[O])[C]([C])[C][C][C]1[C][O] 352.26135963199994 CNP0302075 C21H36O4 57.0696:[C4H8]+H+;81.0693:[C6H11-2H]+;95.0852:[C7H13-2H]+;103.0758:[C5H9O2+H]+H+;295.2148:[C18H32O3-H]+ UHFFFAOYSA WLKKZYQAHGKWES 93.20802091105016 57.0696_204.6;81.0693_214.1;95.0852_195.0;103.0758_999.0;295.2148_261.6 5 14 1366 1366_CNP0302075 1.0 0.830403311241662 InChI=1S/C21H36O4/c1-15(2)17(4)13-19(23)16(3)7-6-11-21(5)20(24)9-8-18(10-12-22)14-25-21/h10,16-17,20,22,24H,1,6-9,11-14H2,2-5H3 696.0;1168.0;1068.0;1091.0;1144.0;696.0 2 57.0696:[C]([C])[C][C];79.0531:[C][C]C(=[C][C])[C];81.0693:[C][C]C(=[C][C])[C];95.0852:C(=[C])([C])[C]([C])[C][C];103.0758:C([C])([C])([C][O])O[C];295.2148:[C]([C][C][C]([C])O[C][C]=[C][C][O])[C]([C])C([C][C]([C])C(=[C])[C])=O 352.26135963199994 CNP0123793 C21H36O4 57.0696:[C4H8]+H+;79.0531:[C6H8-H]+;81.0693:[C6H8]+H+;95.0852:[C7H11]+;103.0758:[C5H9O2+H]+H+;295.2148:[C18H30O3]+H+ UHFFFAOYSA RGZQWWIRERFFQN 92.78528696692446 57.0696_204.6;79.0531_214.1;81.0693_214.1;95.0852_195.0;103.0758_999.0;295.2148_261.6 6 14 1366 1366_CNP0123793 0.8432294360851244 0.830403311241662 InChI=1S/C21H36O4/c1-15(2)17(4)13-19(23)16(3)7-6-11-21(5)20(24)9-8-18(10-12-22)14-25-21/h10,15-16,20,22,24H,4,6-9,11-14H2,1-3,5H3 696.0;1168.0;1068.0;1091.0;1144.0;696.0 2 57.0696:[C]([C])[C][C];79.0531:[C][C]C(=[C][C])[C];81.0693:[C][C]C(=[C][C])[C];95.0852:[C]([C])([C])C(=[C])[C][C];103.0758:C([C])([C])([C][O])O[C];295.2148:[C]([C][C][C]([C])O[C][C]=[C][C][O])[C]([C])C([C]C(=[C])[C]([C])[C])=O 352.26135963199994 CNP0150659 C21H36O4 57.0696:[C4H8]+H+;79.0531:[C6H8-H]+;81.0693:[C6H8]+H+;95.0852:[C7H11]+;103.0758:[C5H9O2+H]+H+;295.2148:[C18H30O3]+H+ UHFFFAOYSA GFGVUFXKCXIGEE 92.78528696692446 57.0696_204.6;79.0531_214.1;81.0693_214.1;95.0852_195.0;103.0758_999.0;295.2148_261.6 6 14 1366 1366_CNP0150659 0.841503392994995 0.830403311241662 InChI=1S/C21H36O4/c1-15(2)17(4)13-19(23)16(3)7-6-11-21(5)20(24)9-8-18(10-12-22)14-25-21/h10,13,15-16,20,22,24H,6-9,11-12,14H2,1-5H3 696.0;1168.0;1068.0;1091.0;1144.0;696.0 2 57.0696:[C]([C])[C][C];79.0531:[C][C]C(=[C][C])[C];81.0693:[C][C]C(=[C][C])[C];95.0852:[C]([C])([C])C([C])=[C][C];103.0758:C([C])([C])([C][O])O[C];295.2148:[C]([C][C][C]([C])O[C][C]=[C][C][O])[C]([C])C([C]=C([C])[C]([C])[C])=O 352.26135963199994 CNP0358596 C21H36O4 57.0696:[C4H8]+H+;79.0531:[C6H8-H]+;81.0693:[C6H8]+H+;95.0852:[C7H11]+;103.0758:[C5H9O2+H]+H+;295.2148:[C18H30O3]+H+ UHFFFAOYSA CFWFJIRDZVFKJB 92.78528696692446 57.0696_204.6;79.0531_214.1;81.0693_214.1;95.0852_195.0;103.0758_999.0;295.2148_261.6 6 14 1366 1366_CNP0358596 0.8413908708204872 0.8252411374967519 InChI=1S/C21H36O4/c1-14(12-19(24)25-5)6-8-16-15(13-22)7-9-17-20(2,3)18(23)10-11-21(16,17)4/h7,14,16-18,22-23H,6,8-13H2,1-5H3 696.0;1156.0;448.0;696.0 2 57.0696:[C]([C])([C])[C];81.0693:[C][C][C][C]([C])[C];103.0758:[C]([C])[C]C(=O)O[C];295.2148:[C]([C][C]([C])[C]C(=O)O[C])[C]1C(=[C][C][C]([C]([C])[C])[C]1[C])[C][O] 352.26135963199994 CNP0313905 C21H36O4 57.0696:[C4H8]+H+;81.0693:[C6H10-H]+;103.0758:[C5H9O2+H]+H+;295.2148:[C18H30O3]+H+ UHFFFAOYSA QITUJLTUQMLIPF 92.2084904081795 57.0696_204.6;81.0693_214.1;103.0758_999.0;295.2148_261.6 4 14 1366 1366_CNP0313905 0.968431336100646 0.8245791369056992 InChI=1S/C21H36O4/c1-17(22)15-13-11-9-7-5-3-4-6-8-10-12-14-16-19-18(2)20(23)25-21(19)24/h17,22H,3-16H2,1-2H3 696.0;1244.0;908.0;908.0;448.0 2 57.0696:[C]([C])[C][C];79.0531:[C]([C])[C][C]=[C][C];81.0693:[C]([C])[C][C][C][C];95.0852:[C]([C])[C][C][C][C][C];295.2148:[C]([C][C][C][C][C][C])[C][C][C][C][C][C]C1=C([C])C(=O)OC1=O 352.26135963199994 CNP0280664 C21H36O4 57.0696:[C4H8]+H+;79.0531:[C6H9-2H]+;81.0693:[C6H11-2H]+;95.0852:[C7H13-2H]+;295.2148:[C18H29O3+H]+H+ UHFFFAOYSA LQHWACDOMXJHRQ 92.13452163423368 57.0696_204.6;79.0531_214.1;81.0693_214.1;95.0852_195.0;295.2148_261.6 5 14 1366 1366_CNP0280664 0.8765454545259682 0.8241051916075974 InChI=1S/C21H36O4/c1-16-8-7-11-19(4,23)12-14-21(18(2,3)24-6)15-13-20(5,25-21)17(22)10-9-16/h8,12,14,17,22-23H,7,9-11,13,15H2,1-6H3 1060.0;1056.0;796.0;796.0;1504.0;696.0 2 57.0696:[C][C][C][C];79.0531:[C]([C]C([C])=[C])[C];81.0693:[C]([C][C])=C([C])[C];95.0852:[C]([C][C])=C([C])[C][C];103.0758:[C]([C])(C([C])([C])[O])[O];295.2148:[C]([C])=C([C])[C][C][C](C1([C])[C][C]C([C]=[C])(C([C])([C])O[C])O1)[O] 352.261359632 CNP0427910 C21H36O4 57.0696:[C4H7+H]+H+;79.0531:[C6H7]+;81.0693:[C6H10-H]+;95.0852:[C7H12-H]+;103.0758:[C5H9O2+H]+H+;295.2148:[C18H30O3]+H+ UHFFFAOYSA CHALLPMOTDQGLN 92.08156525762044 57.0696_204.6;79.0531_214.1;81.0693_214.1;95.0852_195.0;103.0758_999.0;295.2148_261.6 6 14 1366 1366_CNP0427910 0.7003682497151061 0.8222221154997515 InChI=1S/C21H36O4/c1-14(12-17(23)25-6)8-9-16-20(4)11-7-10-19(2,3)18(20)15(22)13-21(16,5)24/h12,15-16,18,22,24H,7-11,13H2,1-6H3 696.0;1244.0;1044.0;1592.0;1144.0;696.0 2 57.0696:[C]([C])([C])[C];79.0531:[C]([C]C([C])=[C])[C];81.0693:[C]([C]C([C])=[C])[C];95.0852:[C]([C][C])C([C])([C])[C];103.0758:[C]([C]C([C])([C])[O])[O];295.2148:[C]([C]C([C])=[C]C(=O)O[C])[C]C1([C])[C][C][C]C([C])([C])[C]1[C][O] 352.261359632 CNP0289884 C21H36O4 57.0696:[C4H8]+H+;79.0531:[C6H9-2H]+;81.0693:[C6H9]+;95.0852:[C7H13-2H]+;103.0758:[C5H9O2+H]+H+;295.2148:[C18H30O3]+H+ UHFFFAOYSA MDVKJBFHLSNOIH 91.87115935643756 57.0696_204.6;79.0531_214.1;81.0693_214.1;95.0852_195.0;103.0758_999.0;295.2148_261.6 6 14 1366 1366_CNP0289884 0.8438331320898836 0.8216727169282197 InChI=1S/C21H36O4/c1-19(18(25)7-9-22)8-6-16-14(10-19)4-5-17-20(2,13-23)11-15(24)12-21(16,17)3/h10,15-18,22-25H,4-9,11-13H2,1-3H3 1144.0;1492.0;1144.0;696.0;696.0 2 57.0696:[C]([C])[C][C];81.0693:[C][C][C][C]([C])[C];95.0852:[C]1[C][C][C]=[C][C]1[C];103.0758:[C]([C][C]([C])[C][O])[O];295.2148:[C]1[C]C2=[C]C([C])([C][C][C]2C([C])([C][C]([C])[O])[C]1)[C]([C][C][O])[O] 352.261359632 CNP0420223 C21H36O4 57.0696:[C4H7+H]+H+;81.0693:[C6H10-H]+;95.0852:[C7H9+H]+H+;103.0758:[C5H10O2]+H+;295.2148:[C18H30O3]+H+ UHFFFAOYSA GNPDLQDXTKVGFC 91.8097721925996 57.0696_204.6;81.0693_214.1;95.0852_195.0;103.0758_999.0;295.2148_261.6 5 14 1366 1366_CNP0420223 0.7953154246686217 0.8141696139694424 InChI=1S/C21H36O4/c1-12(22)21(25)9-7-16-15-5-4-13-10-14(23)11-18(24)20(13,3)17(15)6-8-19(16,21)2/h12-18,22-25H,4-11H2,1-3H3 1492.0;1492.0;1492.0;696.0;696.0 2 57.0696:[C]([C])[C][C];81.0693:[C][C][C][C]([C])[C];95.0852:[C]([C])[C]([C])[C][C][C];103.0758:[C]([C])[C]([C]([C])[O])[O];295.2148:[C]1[C][C]C([C])([C]2[C][C]C3([C])[C]([C][C]C3([C]([C])[O])[O])[C]12)[C][O] 352.261359632 CNP0143612 C21H36O4 57.0696:[C4H7+H]+H+;81.0693:[C6H10-H]+;95.0852:[C7H12-H]+;103.0758:[C5H10O2]+H+;295.2148:[C18H30O3]+H+ UHFFFAOYSA ICLJUDISOCRJDM 90.97141142049288 57.0696_204.6;81.0693_214.1;95.0852_195.0;103.0758_999.0;295.2148_261.6 5 14 1366 1366_CNP0143612 0.6096516369545723 0.7824256257373191 InChI=1S/C21H36O4/c1-5-6-12-15-21(24)17(3)16(2)20(23)18(21)13-10-8-7-9-11-14-19(22)25-4/h18,24H,5-15H2,1-4H3 348.0;1156.0;1244.0;448.0;1044.0 2 57.0696:[C]([C])[C][C];81.0693:[C]([C])[C][C][C][C];95.0852:[C]([C][C][C])[C][C][C];103.0758:[C]([C])[C]C(=O)O[C];295.2148:[C]([C][C][C][C]C(=O)O[C])[C][C][C]C([C][C][C])(C([C])=[C][C])[O] 352.261359632 CNP0236152 C21H36O4 57.0696:[C4H9]+;81.0693:[C6H10-H]+;95.0852:[C7H13-2H]+;103.0758:[C5H9O2+H]+H+;295.2148:[C18H31O3]+ UHFFFAOYSA YSSFOFOZEJHHKQ 87.42449028263258 57.0696_204.6;81.0693_214.1;95.0852_195.0;103.0758_999.0;295.2148_261.6 5 14 1366 1366_CNP0236152 0.9387216956988175 0.7810833610660535 InChI=1S/C21H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h3-4,6-7,9-10,20,22-23H,2,5,8,11-19H2,1H3 448.0;796.0;696.0;348.0;896.0;1172.0 2 57.0696:[C]([C])[C]=[C];79.0531:[C]([C])=[C][C][C]=[C];81.0693:[C]([C])=[C][C][C]=[C];95.0852:[C]([C])[C]=[C][C][C]=[C];103.0758:[C]([C])[C]C(=O)O[C];295.2148:[C]([C])[C]=[C][C][C]=[C][C][C][C][C][C][C][C]C(=O)O[C][C]([C])[O] 352.261359632 CNP0121104 C21H36O4 57.0696:[C4H7+H]+H+;79.0531:[C6H8-H]+;81.0693:[C6H8]+H+;95.0852:[C7H11]+;103.0758:[C5H8O2+2H]+H+;295.2148:[C18H28O3+2H]+H+ UHFFFAOYSA GGJRAQULURVTAJ 87.27451205997505 57.0696_204.6;79.0531_214.1;81.0693_214.1;95.0852_195.0;103.0758_999.0;295.2148_261.6 6 14 1366 1366_CNP0121104 0.8564267915985061 0.7801860447703102 InChI=1S/C21H36O4/c1-19-8-5-14(23)11-13(19)3-4-15-16(19)6-9-20(2)17(15)7-10-21(20,25)18(24)12-22/h13-18,22-25H,3-12H2,1-2H3 1256.0;1492.0;1056.0;1256.0;696.0 2 57.0696:[C][C][C][C];81.0693:[C][C][C][C]([C])[C];95.0852:[C]1[C][C][C][C][C]1[C];103.0758:[C]([C])[C]([C]([C])[O])[O];295.2148:[C]1[C][C]C([C])([C])[C]2[C][C]C3([C])[C]([C][C]C3([C]([C][O])[O])[O])[C]12 352.261359632 CNP0187485 C21H36O4 57.0696:[C4H6+2H]+H+;81.0693:[C6H10-H]+;95.0852:[C7H10]+H+;103.0758:[C5H8O2+2H]+H+;295.2148:[C18H30O3]+H+ UHFFFAOYSA MQSSTQLJJOVNQF 87.17425023674586 57.0696_204.6;81.0693_214.1;95.0852_195.0;103.0758_999.0;295.2148_261.6 5 14 1366 1366_CNP0187485 0.5938736354363979 0.7801135836259853 InChI=1S/C21H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-20(18-22)19-23/h3-4,6-7,9-10,20,22-23H,2,5,8,11-19H2,1H3 448.0;796.0;696.0;348.0;908.0;1172.0 2 57.0696:[C]([C])[C]=[C];79.0531:[C]([C])=[C][C][C]=[C];81.0693:[C]([C])=[C][C][C]=[C];95.0852:[C]([C])[C]=[C][C][C]=[C];103.0758:[C]([C])[C][C]C(=O)[O];295.2148:[C]([C])[C]=[C][C][C]=[C][C][C][C][C][C][C][C]C(=O)O[C]([C])[C][O] 352.261359632 CNP0180628 C21H36O4 57.0696:[C4H7+H]+H+;79.0531:[C6H8-H]+;81.0693:[C6H8]+H+;95.0852:[C7H11]+;103.0758:[C5H8O2+2H]+H+;295.2148:[C18H28O3+2H]+H+ UHFFFAOYSA ZCCLDKGWJIREQF 87.16615377568999 57.0696_204.6;79.0531_214.1;81.0693_214.1;95.0852_195.0;103.0758_999.0;295.2148_261.6 6 14 1366 1366_CNP0180628 0.879725086228608 0.7747244931377655 InChI=1S/C21H36O4/c1-14-13-17(23)18-20(2,3)10-6-11-21(18,4)16(14)8-7-15(9-12-22)19(24)25-5/h13,15-18,22-23H,6-12H2,1-5H3 696.0;1244.0;1044.0;1856.0;896.0;896.0 2 57.0696:[C]([C])([C])[C];79.0531:[C]([C])[C]C([C])=[C];81.0693:[C]([C])[C]C([C])=[C];95.0852:[C]([C][C])C([C])([C])[C];103.0758:[C][C][C]C(=O)O[C];295.2148:[C]([C][C]C(=O)O[C])[C]1[C]=[C][C]([C]2C([C])([C])[C][C][C]C12[C])[O] 352.261359632 CNP0166856 C21H36O4 57.0696:[C4H8]+H+;79.0531:[C6H9-2H]+;81.0693:[C6H9]+;95.0852:[C7H13-2H]+;103.0758:[C5H8O2+2H]+H+;295.2148:[C18H28O3+2H]+H+ UHFFFAOYSA VTXPISKEMQUXGD 86.5640026273612 57.0696_204.6;79.0531_214.1;81.0693_214.1;95.0852_195.0;103.0758_999.0;295.2148_261.6 6 14 1366 1366_CNP0166856 0.9020425924214536 0.7739201763645329 InChI=1S/C21H36O4/c1-11(22)19-17(24)9-15-13-5-4-12-8-16(23)18(25)10-21(12,3)14(13)6-7-20(15,19)2/h11-19,22-25H,4-10H2,1-3H3 1492.0;1492.0;696.0;696.0 2 57.0696:[C]([C])[C][C];81.0693:[C]([C])[C]([C])[C][C];103.0758:[C]([C])([C][C]([C])[O])[O];295.2148:[C]1[C][C]2[C][C]([C]([C]C2([C])[C]3[C][C][C]([C])[C]([C][C][O])[C]13)[O])[O] 352.261359632 CNP0219230 C21H36O4 57.0696:[C4H7+H]+H+;81.0693:[C6H10-H]+;103.0758:[C5H10O2]+H+;295.2148:[C18H30O3]+H+ UHFFFAOYSA GDKXZPQRUWPQMV 86.47413212515293 57.0696_204.6;81.0693_214.1;103.0758_999.0;295.2148_261.6 4 14 1366 1366_CNP0219230 0.5994584901240552 0.7630510516887676 InChI=1S/C21H36O4/c1-6-8-10-19(22)24-14-21(15-25-20(23)11-9-7-2)17(4)12-16(3)13-18(21)5/h12,17-18H,6-11,13-15H2,1-5H3 348.0;796.0;1044.0;460.0;1191.0 2 57.0696:[C]([C])[C][C];81.0693:C([C])(=[C])[C][C][C];95.0852:[C](=[C][C][C])[C][C][C];103.0758:[C]([C])[C][C]C(=O)[O];295.2148:[C]([C])[C][C]C(=O)O[C]C1([C]O[C][C])[C]([C])[C]=C([C])[C][C]1[C] 352.261359632 CNP0334575 C21H36O4 57.0696:[C4H9]+;81.0693:[C6H10-H]+;95.0852:[C7H11]+;103.0758:[C5H9O2+H]+H+;295.2148:[C18H29O3+H]+H+ UHFFFAOYSA XDMBDIBUEQTDBG 85.25966821530628 57.0696_204.6;81.0693_214.1;95.0852_195.0;103.0758_999.0;295.2148_261.6 5 14 1366 1366_CNP0334575 0.7194246638969332 0.761896163783886 InChI=1S/C21H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h5-10,20,22-23H,2-4,11-19H2,1H3 348.0;696.0;696.0;696.0;896.0;1191.0 2 57.0696:[C]([C])[C][C];79.0531:[C](=[C])[C]=[C][C]=[C];81.0693:[C]([C])[C]=[C][C]=[C];95.0852:[C]([C])[C][C]=[C][C]=[C];103.0758:[C]([C])[C]C(=O)O[C];295.2148:[C]([C])=[C][C]=[C][C]=[C][C][C][C][C][C][C][C][C]O[C][C]([C][O])[O] 352.261359632 CNP0389351 C21H36O4 57.0696:[C4H9]+;79.0531:[C6H6]+H+;81.0693:[C6H8]+H+;95.0852:[C7H10]+H+;103.0758:[C5H8O2+2H]+H+;295.2148:[C18H29O3+H]+H+ UHFFFAOYSA WABDDVFNZRATDQ 85.13062657467404 57.0696_204.6;79.0531_214.1;81.0693_214.1;95.0852_195.0;103.0758_999.0;295.2148_261.6 6 14 1366 1366_CNP0389351 0.7969700477107923 0.7582768340404298 InChI=1S/C21H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-20(18-22)19-23/h6-7,9-10,12-13,20,22-23H,2-5,8,11,14-19H2,1H3 348.0;796.0;696.0;696.0;908.0;1191.0 2 57.0696:[C]([C])[C][C];79.0531:[C]([C])=[C][C][C]=[C];81.0693:[C]([C])=[C][C][C]=[C];95.0852:[C]([C])[C]=[C][C][C]=[C];103.0758:[C]([C])[C][C]C(=O)[O];295.2148:[C]([C])[C]=[C][C][C]=[C][C][C]=[C][C][C][C][C][C]O[C]([C][O])[C][O] 352.261359632 CNP0129896 C21H36O4 57.0696:[C4H9]+;79.0531:[C6H8-H]+;81.0693:[C6H8]+H+;95.0852:[C7H10]+H+;103.0758:[C5H8O2+2H]+H+;295.2148:[C18H29O3+H]+H+ UHFFFAOYSA BXAXVVVVPFELOK 84.72622001182884 57.0696_204.6;79.0531_214.1;81.0693_214.1;95.0852_195.0;103.0758_999.0;295.2148_261.6 6 14 1366 1366_CNP0129896 0.7300715059509525 0.7452111510277633 InChI=1S/C21H36O4/c1-16(2)18(4)13-21(25)17(3)7-5-8-19(14-23)9-6-10-20(15-24)11-12-22/h7,9,11,16,21-25H,4-6,8,10,12-15H2,1-3H3 896.0;708.0;448.0;1060.0 2 57.0696:[C]([C])=[C][C];95.0852:[C]([C])([C])C(=[C])[C][C];103.0758:[C]([C]=C([C])[C][O])[O];295.2148:[C]([C][C]C(=[C][C][C][C][C][O])[C][O])=C([C])[C]([C]C(=[C])[C][C])[O] 352.261359632 CNP0137074 C21H36O4 57.0696:[C4H6+2H]+H+;95.0852:[C7H10]+H+;103.0758:[C5H9O2+H]+H+;295.2148:[C18H29O3+H]+H+ UHFFFAOYSA FXDKKPYZLZGIRL 83.2663231986328 57.0696_204.6;95.0852_195.0;103.0758_999.0;295.2148_261.6 4 14 1366 1366_CNP0137074 0.6812814433595813 0.7372959126655768 InChI=1S/C21H36O4/c1-15(2)17(4)13-19(24)16(3)7-6-11-21(5)20(25-21)9-8-18(14-23)10-12-22/h10,16,20,22-23H,6-9,11-14H2,1-5H3 696.0;1091.0;448.0;1060.0 2 57.0696:[C]([C])[C][C];95.0852:C([C])([C])=C([C])[C][C];103.0758:[C]([C]=C([C])[C][O])[O];295.2148:[C]([C][C]C1([C])[C]([C][C][C][C][O])O1)[C]([C])C([C]C([C])=[C][C])=O 352.26135963199994 CNP0203225 C21H36O4 57.0696:[C4H8]+H+;95.0852:[C7H11]+;103.0758:[C5H9O2+H]+H+;295.2148:[C18H29O3+H]+H+ UHFFFAOYSA XOQOYSLEFSUUEO 82.38191239137225 57.0696_204.6;95.0852_195.0;103.0758_999.0;295.2148_261.6 4 14 1366 1366_CNP0203225 0.8609808029947394 0.7372959126655768 InChI=1S/C21H36O4/c1-15(2)17(4)13-19(24)16(3)7-6-11-21(5)20(25-21)9-8-18(14-23)10-12-22/h10,15-16,20,22-23H,4,6-9,11-14H2,1-3,5H3 696.0;1091.0;448.0;1060.0 2 57.0696:[C]([C])[C][C];95.0852:[C]([C])([C])C(=[C])[C][C];103.0758:[C]([C]=C([C])[C][O])[O];295.2148:[C]([C][C]C1([C])[C]([C][C][C][C][O])O1)[C]([C])C([C]C(=[C])[C][C])=O 352.26135963199994 CNP0307891 C21H36O4 57.0696:[C4H8]+H+;95.0852:[C7H11]+;103.0758:[C5H9O2+H]+H+;295.2148:[C18H29O3+H]+H+ UHFFFAOYSA LECHPDAMCTWYFO 82.38191239137225 57.0696_204.6;95.0852_195.0;103.0758_999.0;295.2148_261.6 4 14 1366 1366_CNP0307891 0.8680539341915023 0.7368636318248298 InChI=1S/C21H36O4/c1-6-10-11-17(7-2)12-16(5)14-21(9-4)15-18(8-3)19(24-25-21)13-20(22)23/h10-11,14,17-19H,6-9,12-13,15H2,1-5H3,(H,22,23) 448.0;1256.0;796.0;796.0;1156.0;1118.0 2 57.0696:[C]([C])[C]=[C];79.0531:[C]([C])[C][C]=[C][C];81.0693:[C]([C])[C][C]=[C][C];95.0852:[C]([C])[C]([C]=[C][C])[C];103.0758:[C]([C])[C]([C])[C]O[O];295.2148:[C]([C])[C]([C])[C]C([C])=[C]C([C][C])([C][C]([C][C])[C][C]C(=O)[O])[O] 352.261359632 CNP0136940 C21H36O4 57.0696:[C4H7+H]+H+;79.0531:[C6H9-2H]+;81.0693:[C6H10-H]+;95.0852:[C7H12-H]+;103.0758:[C5H9O2+H]+H+;295.2148:[C18H30O3]+H+ UHFFFAOYSA QTIPTWPLMFIHPM 82.33361140158087 57.0696_204.6;79.0531_214.1;81.0693_214.1;95.0852_195.0;103.0758_999.0;295.2148_261.6 6 14 1366 1366_CNP0136940 0.671858319874488 0.7368636318248298 InChI=1S/C21H36O4/c1-6-10-11-18(7-2)14-17(5)15-21(9-4)16-20(8-3,24-25-21)13-12-19(22)23/h10-13,17-18H,6-9,14-16H2,1-5H3,(H,22,23) 448.0;1256.0;796.0;796.0;1156.0;1118.0 2 57.0696:[C]([C])[C]=[C];79.0531:[C]([C])[C]([C]=[C])[C];81.0693:[C]([C])[C][C]=[C][C];95.0852:[C]([C])[C]([C]=[C][C])[C];103.0758:[C]([C])C([C])([C])O[O];295.2148:[C]([C])[C]([C])[C][C]([C])[C]C([C][C])([C][C]([C][C])[C]=[C]C(=O)[O])[O] 352.261359632 CNP0436165 C21H36O4 57.0696:[C4H7+H]+H+;79.0531:[C6H9-2H]+;81.0693:[C6H10-H]+;95.0852:[C7H12-H]+;103.0758:[C5H9O2+H]+H+;295.2148:[C18H30O3]+H+ UHFFFAOYSA YKBBPPFTBWBIRE 82.33361140158087 57.0696_204.6;79.0531_214.1;81.0693_214.1;95.0852_195.0;103.0758_999.0;295.2148_261.6 6 14 1366 1366_CNP0436165 0.6228263649478015 0.7340863465066675 InChI=1S/C21H36O4/c1-5-6-13-18-20(23)16(2)17(3)21(18,24)15-12-10-8-7-9-11-14-19(22)25-4/h18,24H,5-15H2,1-4H3 348.0;1539.0;448.0;1044.0 2 57.0696:[C]([C])[C][C];81.0693:[C]([C])[C][C][C][C];103.0758:[C]([C])[C]C(=O)O[C];295.2148:[C]([C][C][C][C]C(=O)O[C])[C][C][C]C(C([C])=[C][C])([C][C][C])[O] 352.261359632 CNP0192200 C21H36O4 57.0696:[C4H9]+;81.0693:[C6H10-H]+;103.0758:[C5H9O2+H]+H+;295.2148:[C18H31O3]+ UHFFFAOYSA SPHSCUIAVDIEGC 82.02329084800624 57.0696_204.6;81.0693_214.1;103.0758_999.0;295.2148_261.6 4 14 1366 1366_CNP0192200 0.9207800519435081 0.7271630009802668 InChI=1S/C21H36O4/c1-14(2)16(4)12-17(23)15(3)8-7-10-20(5)18(24-20)9-11-21(6)19(13-22)25-21/h8,14,17-19,22-23H,4,7,9-13H2,1-3,5-6H3 896.0;708.0;448.0;1156.0 2 57.0696:[C]([C])=[C][C];95.0852:[C]([C])([C])C(=[C])[C][C];103.0758:[C]1([C][O])C([C])([C])O1;295.2148:[C]([C][C]C1([C])[C]([C][C][C]([C])[O])O1)=C([C])[C]([C]C(=[C])[C][C])[O] 352.261359632 CNP0156678 C21H36O4 57.0696:[C4H6+2H]+H+;95.0852:[C7H10]+H+;103.0758:[C5H9O2+H]+H+;295.2148:[C18H29O3+H]+H+ UHFFFAOYSA LTMLMBIVMJERPN 81.2497093933782 57.0696_204.6;95.0852_195.0;103.0758_999.0;295.2148_261.6 4 14 1366 1366_CNP0156678 0.7313420109621988 0.7216106387247674 InChI=1S/C21H36O4/c1-15(2)8-6-5-7-11-25-19-18(24)9-10-21(14-22)13-17(23)12-16(3)20(19,21)4/h12,15,18-19,22,24H,5-11,13-14H2,1-4H3 348.0;1144.0;696.0 2 57.0696:[C]([C])([C])[C];103.0758:[C]([C])[C]O[C][C][O];295.2148:[C]([C][C][C]O[C]C1([C])C([C])=[C]C([C][C]1[C][O])=O)[C][C]([C])[C] 352.26135963199994 CNP0434837 C21H36O4 57.0696:[C4H9]+;103.0758:[C5H9O2+H]+H+;295.2148:[C18H30O3]+H+ UHFFFAOYSA VBZJHEHGOKTDIZ 80.62931504012049 57.0696_204.6;103.0758_999.0;295.2148_261.6 3 14 1366 1366_CNP0434837 0.7516529660103991 0.72020077415859 InChI=1S/C21H36O4/c1-6-10-11-17(7-2)12-16(5)14-21(9-4)15-18(8-3)19(24-25-21)13-20(22)23/h10-11,15-17,19H,6-9,12-14H2,1-5H3,(H,22,23) 448.0;1256.0;796.0;796.0;1520.0;1118.0 2 57.0696:[C]([C])[C]=[C];79.0531:[C]([C])C(=[C])[C][C];81.0693:[C]([C])[C][C]=[C][C];95.0852:[C]([C])[C]([C]=[C][C])[C];103.0758:[C]([C])C([C])([C])O[O];295.2148:[C]([C])[C]([C])[C][C]([C])[C]C([C][C])([C]=C([C][C])[C][C]C(=O)[O])[O] 352.261359632 CNP0317642 C21H36O4 57.0696:[C4H7+H]+H+;79.0531:[C6H9-2H]+;81.0693:[C6H10-H]+;95.0852:[C7H12-H]+;103.0758:[C5H8O2+2H]+H+;295.2148:[C18H30O3]+H+ UHFFFAOYSA LXNOXMXZWPALFI 80.47178352912294 57.0696_204.6;79.0531_214.1;81.0693_214.1;95.0852_195.0;103.0758_999.0;295.2148_261.6 6 14 1366 1366_CNP0317642 0.6643823347379039 0.7122687152460205 InChI=1S/C21H36O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(21(24)25)18(2)20(22)23/h10-11,19H,2-9,12-17H2,1H3,(H,22,23)(H,24,25) 348.0;796.0;796.0;896.0;1191.0 2 57.0696:[C]([C])[C][C];81.0693:[C]([C])[C][C][C]=[C];95.0852:[C]([C])[C][C][C][C]=[C];103.0758:[C]([C])[C][C]C(=O)[O];295.2148:[C]([C])[C][C][C][C]=[C][C][C][C][C][C][C][C](C(=[C])[C][O])C(=O)[O] 352.261359632 CNP0242566 C21H36O4 57.0696:[C4H9]+;81.0693:[C6H10-H]+;95.0852:[C7H12-H]+;103.0758:[C5H8O2+2H]+H+;295.2148:[C18H29O3+H]+H+ UHFFFAOYSA BQGIGMHUCMNPDK 79.58549327416137 57.0696_204.6;81.0693_214.1;95.0852_195.0;103.0758_999.0;295.2148_261.6 5 14 1366 1366_CNP0242566 0.8967624207901901 0.7122687152460205 InChI=1S/C21H36O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(21(24)25)18(2)20(22)23/h13-14,19H,2-12,15-17H2,1H3,(H,22,23)(H,24,25) 348.0;796.0;796.0;896.0;1191.0 2 57.0696:[C]([C])[C][C];81.0693:[C]([C])[C][C][C]=[C];95.0852:[C]([C])[C][C][C][C]=[C];103.0758:[C]([C])[C][C]C(=O)[O];295.2148:[C]([C])[C][C][C][C][C][C][C]=[C][C][C][C][C](C(=[C])[C][O])C(=O)[O] 352.261359632 CNP0257670 C21H36O4 57.0696:[C4H9]+;81.0693:[C6H10-H]+;95.0852:[C7H12-H]+;103.0758:[C5H8O2+2H]+H+;295.2148:[C18H29O3+H]+H+ UHFFFAOYSA DMZSLKOHRRVYHI 79.58549327416137 57.0696_204.6;81.0693_214.1;95.0852_195.0;103.0758_999.0;295.2148_261.6 5 14 1366 1366_CNP0257670 0.8450278682686266 0.6993368269962874 InChI=1S/C21H36O4/c1-8-16(4)17(5)12-20(25-21(24)11-15(3)13-22)10-14(2)9-18(6)19(7)23/h11,14,17-18,20,22H,4,8-10,12-13H2,1-3,5-7H3 448.0;796.0;1291.0;612.0 2 57.0696:[C]([C])[C]=[C];81.0693:C(=[C])([C])[C]([C])[C];95.0852:[C]([C])[C][C]([C])[C][C];295.2148:[C]([C])C(=[C])[C]([C])[C][C]([C][C]([C])[C][C]([C])C([C])=O)OC([C])=O 352.26135963199994 CNP0435115 C21H36O4 57.0696:[C4H7+H]+H+;81.0693:[C6H10-H]+;95.0852:[C7H13-2H]+;295.2148:[C18H30O3]+H+ UHFFFAOYSA VUKPNDVBRSXSFD 78.14054604667314 57.0696_204.6;81.0693_214.1;95.0852_195.0;295.2148_261.6 4 14 1366 1366_CNP0435115 0.7364071512414929 0.6740304110176489 InChI=1S/C21H36O4/c1-3-4-5-6-7-8-9-10-18(22)16-19(23)13-11-17-12-14-21(25-2)20(24)15-17/h12,14-15,18-19,22-24H,3-11,13,16H2,1-2H3 348.0;1572.0;1672.0;696.0;1324.0 2 57.0696:[C]([C])[C][C];79.0531:[C][C]c([c][c])[c];81.0693:[C][C]c([c][c])[c];103.0758:[C]([C])[C]([C][C][O])[O];295.2148:[C]([C])[C][C][C][C][C][C][C][C]([C][C]([C][C]c([c])[c][c][O])[O])[O] 352.261359632 CNP0264598 C21H36O4 57.0696:[C4H9]+;79.0531:[C6H7]+;81.0693:[C6H7+H]+H+;103.0758:[C5H10O2]+H+;295.2148:[C18H32O3-H]+ UHFFFAOYSA XDEIQLBKJYQLEG 75.31292838559784 57.0696_204.6;79.0531_214.1;81.0693_214.1;103.0758_999.0;295.2148_261.6 5 14 1366 1366_CNP0264598 0.45472688177752874 0.6740304110176489 InChI=1S/C21H36O4/c1-3-4-5-6-7-8-9-10-18(22)16-19(23)13-11-17-12-14-20(24)21(15-17)25-2/h12,14-15,18-19,22-24H,3-11,13,16H2,1-2H3 348.0;1572.0;1672.0;696.0;1324.0 2 57.0696:[C]([C])[C][C];79.0531:[C][C]c([c][c])[c];81.0693:[C][C]c([c][c])[c];103.0758:[C]([C])[C]([C][C][O])[O];295.2148:[C]([C])[C][C][C][C][C][C][C][C]([C][C]([C][C][c][c][c][c][O])[O])[O] 352.261359632 CNP0294205 C21H36O4 57.0696:[C4H9]+;79.0531:[C6H7]+;81.0693:[C6H7+H]+H+;103.0758:[C5H10O2]+H+;295.2148:[C18H32O3-H]+ UHFFFAOYSA LGSIUDXMEDKEPY 75.31292838559784 57.0696_204.6;79.0531_214.1;81.0693_214.1;103.0758_999.0;295.2148_261.6 5 14 1366 1366_CNP0294205 0.4540446115296302 0.6487850816333999 InChI=1S/C21H36O4/c1-14(13-18(23)25-6)12-17(22)21(5)15(2)9-11-19(3)16(21)8-7-10-20(19,4)24/h13,15-17,22,24H,7-12H2,1-6H3 696.0;1244.0;1492.0;696.0 2 57.0696:[C][C][C][C];81.0693:[C][C][C]([C])[C][C];95.0852:[C]([C][C][C])[C]([C])[C];295.2148:[C]([C])[C]1[C]([C])[C][C][C]([C])C1([C])[C]([C]C([C])=[C]C(=O)O[C])[O] 352.26135963199994 CNP0306148 C21H36O4 57.0696:[C4H8]+H+;81.0693:[C6H11-2H]+;95.0852:[C7H12-H]+;295.2148:[C18H30O3]+H+ UHFFFAOYSA PTXPYBHMAVQSPJ 72.49213624787188 57.0696_204.6;81.0693_214.1;95.0852_195.0;295.2148_261.6 4 14 1366 1366_CNP0306148 0.7515173909116277 0.6474435964720485 InChI=1S/C21H36O4/c1-12(22)15-7-9-21(25)16-5-4-13-10-14(23)6-8-19(13,2)17(16)11-18(24)20(15,21)3/h12-18,22-25H,4-11H2,1-3H3 1256.0;1492.0;1056.0;696.0 2 57.0696:[C]([C])[C][C];81.0693:[C][C][C][C]([C])[C];95.0852:[C]1[C][C][C][C][C]1[C];295.2148:[C]1[C][C]C([C])([C])[C]2[C][C](C3([C])[C]([C][C]C3([C]12)[O])[C]([C])[O])[O] 352.26135963199994 CNP0197948 C21H36O4 57.0696:[C4H6+2H]+H+;81.0693:[C6H10-H]+;95.0852:[C7H10]+H+;295.2148:[C18H30O3]+H+ UHFFFAOYSA FTIPFRDCMUGVRU 72.34224512391701 57.0696_204.6;81.0693_214.1;95.0852_195.0;295.2148_261.6 4 14 1366 1366_CNP0197948 0.5599775415677676 0.5798966393281363 InChI=1S/C21H36O4/c1-13(2)18(22)9-6-14(3)17-8-7-15(4)21(17)11-10-16(19(23)12-21)20(24)25-5/h10,13-15,17-19,22-23H,6-9,11-12H2,1-5H3 696.0;1244.0;908.0;1044.0;1144.0 2 57.0696:[C][C][C][C];79.0531:[C]1[C][C]([C])[C][C]1;81.0693:[C]([C])[C][C]([C])[C];95.0852:[C]1[C][C]([C])[C]([C])[C]1;295.2148:[C]1[C][C]([C])[C]([C][C]=[C]C(=O)O[C])[C]1[C]([C])[C][C][C]([C][C])[O] 352.26135963199994 CNP0294803 C21H36O4 57.0696:[C4H8]+H+;79.0531:[C6H9-2H]+;81.0693:[C6H11-2H]+;95.0852:[C7H11]+;295.2148:[C18H29O3+H]+H+ UHFFFAOYSA XPCAEPWERCDOLA 64.79487179640805 57.0696_204.6;79.0531_214.1;81.0693_214.1;95.0852_195.0;295.2148_261.6 5 14 1366 1366_CNP0294803 0.8144814344982283 0.5783388881855461 InChI=1S/C21H36O4/c1-8-13(4)18(22)16(7)19(23)14(5)10-12(3)11-15(6)20-17(9-2)21(24)25-20/h10,13-18,20,22H,8-9,11H2,1-7H3 348.0;796.0;908.0;1056.0 2 57.0696:[C]([C])[C][C];81.0693:C([C])(=[C])[C][C][C];95.0852:[C]([C])[C]([C])[C][C][C];295.2148:[C]([C])[C][C]([C]([C])[C]C([C])=[C][C]([C])C([C]([C])[C]([C][C])[O])=O)[O] 352.261359632 CNP0229235 C21H36O4 57.0696:[C4H9]+;81.0693:[C6H10-H]+;95.0852:[C7H13-2H]+;295.2148:[C18H31O3]+ UHFFFAOYSA UNBMQQNYLCPCHS 64.62081614798805 57.0696_204.6;81.0693_214.1;95.0852_195.0;295.2148_261.6 4 14 1366 1366_CNP0229235 0.7642190193095489 0.5566899968950549 InChI=1S/C21H36O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(21(24)25)18(2)20(22)23/h10-11H,3-9,12-17H2,1-2H3,(H,22,23)(H,24,25) 348.0;796.0;796.0;1191.0 2 57.0696:[C]([C])[C][C];81.0693:[C]([C])[C][C][C]=[C];95.0852:[C]([C])[C][C][C][C]=[C];295.2148:[C]([C])[C][C][C][C]=[C][C][C][C][C][C][C]C(=C([C])[C][O])C(=O)[O] 352.261359632 CNP0281828 C21H36O4 57.0696:[C4H9]+;81.0693:[C6H10-H]+;95.0852:[C7H12-H]+;295.2148:[C18H29O3+H]+H+ UHFFFAOYSA VTTDLGQEAGEBOQ 62.20187276985958 57.0696_204.6;81.0693_214.1;95.0852_195.0;295.2148_261.6 4 14 1366 1366_CNP0281828 0.8711580676409395 0.5563453432508169 InChI=1S/C21H36O4/c1-6-10-11-18(7-2)14-17(5)15-21(25,9-4)16-20(24,8-3)13-12-19(22)23/h10-13,15,18,24-25H,6-9,14,16H2,1-5H3,(H,22,23) 448.0;796.0;796.0;1172.0 2 57.0696:[C]([C])[C]=[C];81.0693:[C]([C])[C][C]=[C][C];95.0852:[C]([C])[C]([C]=[C][C])[C];295.2148:[C]([C])[C]([C])[C]C([C])=[C]C([C][C])([C]C([C][C])([C]=[C][C]=O)[O])[O] 352.261359632 CNP0189676 C21H36O4 57.0696:[C4H7+H]+H+;81.0693:[C6H10-H]+;95.0852:[C7H12-H]+;295.2148:[C18H28O3+2H]+H+ UHFFFAOYSA AVSPCYKDNIUSRR 62.16336282312416 57.0696_204.6;81.0693_214.1;95.0852_195.0;295.2148_261.6 4 14 1366 1366_CNP0189676 0.6275242402775019 0.5202980654671621 InChI=1S/C22H32N4/c1-14(2)19-9-17(10-22-25-20-6-7-23-13-21(20)26-22)15(3)8-18(19)12-24-11-16-4-5-16/h6-8,13-14,16-19,24H,4-5,9-12H2,1-3H3,(H,25,26) 405.0;1244.0;1044.0;1201.0;1574.0 2 57.0696:[C]1[C][C]1[C];79.0531:C([C])(=[C])[C]([C])[C];81.0693:C([C])(=[C])[C]([C])[C];95.0852:[C]([C])([C])[C]([C])[C][C];295.2148:[C]1[C][C]1[C][N][C][C]2[C]=C([C])[C]([C][C]2)[C]c3nc([c][c])c([c])n3 352.262697024 CNP0176567 C22H32N4 57.0696:[C4H7+H]+H+;79.0531:[C6H9-2H]+;81.0693:[C6H9]+;95.0852:[C7H13-2H]+;295.2148:[C19H25N3]+ UHFFFAOYSA SODGIEVEGGVQON 58.1356127307844 57.0696_204.6;79.0531_214.1;81.0693_214.1;95.0852_195.0;295.2148_261.6 5 14 1366 1366_CNP0176567 0.39179532232248193 0.147377477331058 InChI=1S/C24H33NO/c1-19-10-12-22(13-11-19)24(15-17-26-23(3,4)18-24)14-16-25-20(2)21-8-6-5-7-9-21/h5-13,20,25H,14-18H2,1-4H3/p+1 708.0;448.0;1324.0;1729.0 2 57.0696:[C]([C])([C])[C];79.0531:[c]1[c][c][c][c][c]1;81.0693:[c][c]c([C])[c][c];95.0852:[c]([c])c([c][c])[C][C] 352.26349112809 CNP0052546 C24H34NO+ 57.0696:[C4H8]+H+;79.0531:[C6H5+H]+H+;81.0693:[C6H7+H]+H+;95.0852:[C7H8+2H]+H+ UHFFFAOYSA XKIIMXKOMFCIEX 16.467253130502165 57.0696_204.6;79.0531_214.1;81.0693_214.1;95.0852_195.0 4 14 1366 1366_CNP0052546 0.2596122861403048 1.0 InChI=1S/C27H46O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-27(30-3)22-20-25(31-24-27)23-26(28)29-2/h4-7,20,22,25H,8-19,21,23-24H2,1-3H3 348.0;796.0;348.0;448.0;348.0;808.0;1156.0;448.0;708.0 2 81.0697:[C]([C])=[C][C]=[C][C];93.0692:[C](=[C])[C]=[C][C][C][C];95.0853:[C]([C])=[C][C]=[C][C][C];97.1021:[C]([C])=[C][C]=[C][C][C];123.1176:[C]([C])=[C][C]=[C][C][C][C][C];239.1254:[C]([C])[C][C][C]C1([C]=[C][C]([C]C(=O)[O])O[C]1)O[C];297.2427:[C]([C])[C][C][C][C][C][C][C][C][C]([C]=[C][C][C]C(=O)O[C])O[C];341.2638:[C]([C])[C][C][C][C][C][C][C][C][C]C1([C]=[C][C]([C]C(=O)O[C])O[C]1)O[C];405.3357:[C]([C])=[C][C]=[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]([C]=[C][C][C]C(=O)O[C])O[C] 434.339609952 CNP0228904 C27H46O4 81.0697:[C6H9]+;93.0692:[C7H10-H]+;95.0853:[C7H11]+;97.1021:[C7H11+H]+H+;123.1176:[C9H15]+;239.1254:[C13H20O4-H]+;297.2427:[C18H31O3+H]+H+;341.2638:[C20H35O4+H]+H+;405.3357:[C26H44O3]+H+ UHFFFAOYSA ZGOVEAPLOYTARH 328.38782480581165 81.0697_384.2;93.0692_407.3;95.0853_999.0;97.1021_384.2;123.1176_537.9;239.1254_415.0;297.2427_430.3;341.2638_445.7;405.3357_445.7 9 14 1883 1883_CNP0228904 0.5817323824143493 0.6835789364907972 InChI=1S/C27H46O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-25(29)23-27(30-2)22-21-26(31-27)19-17-24(28)18-20-26/h17-20,25,29H,3-16,21-23H2,1-2H3 1768.0;1404.0;1604.0;796.0;708.0;448.0;1044.0;796.0 2 81.0697:[C](=[C])[C]([C])[C][C];93.0692:[C](=[C])[C]([C]=[C])[C][C];95.0853:[C](=[C])[C]([C]=[C])[C][C];97.1021:[C]([C])[C][C][C][C][C];147.0342:[C]1=[C]C([C]=[C]C12[C][C][C]O2)=O;239.1254:[C]1=[C]C([C]=[C]C12[C][C]C([C][C]([C])[O])(O[C])O2)=O;297.2427:[C]([C])[C][C][C][C][C][C][C][C][C][C]([C]C1([C][C][C]O1)O[C])[O];405.3357:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C]([C]C1([C][C]C([C]=[C])([C]=[C])O1)O[C])[O] 434.339609952 CNP0248023 C27H46O4 81.0697:[C6H7+H]+H+;93.0692:[C7H8]+H+;95.0853:[C7H8+2H]+H+;97.1021:[C7H14-H]+;147.0342:[C9H7O2]+;239.1254:[C13H17O4+H]+H+;297.2427:[C18H33O3]+;405.3357:[C26H46O3-H]+ UHFFFAOYSA LOBKLUVDTHVJSR 224.47900003728296 81.0697_384.2;93.0692_407.3;95.0853_999.0;97.1021_384.2;147.0342_330.4;239.1254_415.0;297.2427_430.3;405.3357_445.7 8 14 1883 1883_CNP0248023 0.47772357079027655 0.6788137115002837 InChI=1S/C27H46O4/c1-17(7-6-12-24(2,3)30)20-8-9-21-19-15-23(29)27(31)16-18(28)10-14-26(27,5)22(19)11-13-25(20,21)4/h17-18,20-21,23,28-31H,6-16H2,1-5H3 908.0;1244.0;1044.0;1044.0;1044.0;1756.0;1756.0;696.0 2 81.0697:[C][C][C][C]([C])[C];93.0692:[C]1[C][C]C([C])([C])[C]1;95.0853:[C]1[C][C]C([C])([C])[C]1;97.1021:[C]([C])[C]([C])[C][C][C];123.1176:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;297.2427:[C]([C][C]C([C])([C])[O])[C]([C])[C]1[C][C][C]([C][C][C]([C][O])[O])[C]1[C];341.2638:[C]([C][C]C([C])([C])[O])[C]([C])[C]1[C][C][C]([C][C][C]([C]([C][C][O])[O])[O])[C]1[C];405.3357:[C]([C][C]C([C])([C])[O])[C]([C])[C]1[C][C][C]2C=3[C][C](C([C])(C([C])([C][C])C3[C][C]C12[C])[O])[O] 434.33960995199993 CNP0370768 C27H46O4 81.0697:[C6H11-2H]+;93.0692:[C7H11-2H]+;95.0853:[C7H11]+;97.1021:[C7H13]+;123.1176:[C9H15]+;297.2427:[C18H31O3+H]+H+;341.2638:[C20H35O4+H]+H+;405.3357:[C26H44O3]+H+ UHFFFAOYSA OKHIHQSRFVSUFP 222.91415816793796 81.0697_384.2;93.0692_407.3;95.0853_999.0;97.1021_384.2;123.1176_537.9;297.2427_430.3;341.2638_445.7;405.3357_445.7 8 14 1883 1883_CNP0370768 0.6152812547479432 0.6637438706300502 InChI=1S/C27H46O4/c1-3-23(2)19-16-14-12-10-8-6-4-5-7-9-11-13-15-17-22-31-27(30)24-20-18-21-25(28)26(24)29/h18,20-21,23,28-29H,3-17,19,22H2,1-2H3 796.0;448.0;1672.0;1772.0;1191.0 2 97.1021:[C]([C])[C][C][C]([C])[C];239.1254:[C]([C])[C][C][C][C]OC(c1[c][c][c]c(c1[O])[O])=O;297.2427:[C]([C][C][C][C][C][C][C])[C][C][C][C][C][C][C]OC([c][c][O])=O;341.2638:[C]([C][C][C][C][C][C][C][C])[C][C][C][C][C][C][C]OC([c]c([c][O])[O])=O;405.3357:[C]([C][C][C][C][C][C][C][C][C]([C])[C])[C][C][C][C][C][C][C]O[C]c1[c][c][c]c(c1[O])[O] 434.33960995199993 CNP0260359 C27H46O4 97.1021:[C7H14-H]+;239.1254:[C13H17O4+H]+H+;297.2427:[C18H31O3+H]+H+;341.2638:[C20H34O4+2H]+H+;405.3357:[C26H43O3+H]+H+ UHFFFAOYSA PXSMFASSTNYNAH 217.96540590439224 97.1021_384.2;239.1254_415.0;297.2427_430.3;341.2638_445.7;405.3357_445.7 5 14 1883 1883_CNP0260359 0.4638715147874106 0.6625313220032105 InChI=1S/C27H46O4/c1-16(15-28)6-5-7-17(2)20-8-9-21-25-22(14-24(31)27(20,21)4)26(3)11-10-19(29)12-18(26)13-23(25)30/h15-25,29-31H,5-14H2,1-4H3 1044.0;1156.0;1056.0;796.0;1044.0;1492.0;348.0 2 81.0697:[C]1[C][C][C]([C])[C]1;93.0692:[C]1[C][C][C][C][C]1[C];95.0853:[C]1[C][C][C][C][C]1[C];97.1021:[C]([C][C][C][C])[C][C];123.1176:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;297.2427:[C]([C][C][C]([C])[C]([C])C([C])([C]([C])[C][C]([C])[O])[C][O])[C]([C])[C]=O;405.3357:[C]([C][C][C]([C])[C]1[C][C][C]2[C]3[C]([C][C](C12[C])[O])C4([C])[C][C][C]([C][C]4[C][C]3[O])[O])[C][C] 434.33960995199993 CNP0082935 C27H46O4 81.0697:[C6H9]+;93.0692:[C7H10-H]+;95.0853:[C7H10]+H+;97.1021:[C7H14-H]+;123.1176:[C9H15]+;297.2427:[C18H31O3+H]+H+;405.3357:[C26H45O3]+ UHFFFAOYSA USFJGINJGUIFSY 217.56721969835309 81.0697_384.2;93.0692_407.3;95.0853_999.0;97.1021_384.2;123.1176_537.9;297.2427_430.3;405.3357_445.7 7 14 1883 1883_CNP0082935 1.0 0.6452166091539194 InChI=1S/C27H46O4/c1-16(2)7-6-8-17(3)19-9-10-20-22-24(30)23(29)21-15-18(28)11-12-26(21,5)27(22,31)14-13-25(19,20)4/h16-22,24,28,30-31H,6-15H2,1-5H3 1044.0;1156.0;1044.0;796.0;1044.0;796.0;1592.0;696.0 2 81.0697:[C]1[C][C][C]([C])[C]1;93.0692:[C]1[C][C][C][C][C]1[C];95.0853:[C]1[C][C]C([C])([C])[C]1;97.1021:[C]([C][C][C][C])[C][C];123.1176:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;239.1254:[C]1[C][C]([C][C]2C([C]([C]C([C][C])(C12[C])[O])[O])=O)[O];297.2427:[C]([C][C][C]([C])[C]C1([C])[C][C][C]([C]([C]1)[C]([C]=O)[O])[O])[C]([C])[C];405.3357:[C]([C][C][C]([C])[C]1[C][C][C]2[C]3[C](C([C]([C])C([C])([C][C])C3([C][C]C12[C])[O])=O)[O])[C]([C])[C] 434.33960995199993 CNP0318063 C27H46O4 81.0697:[C6H9]+;93.0692:[C7H10-H]+;95.0853:[C7H11]+;97.1021:[C7H14-H]+;123.1176:[C9H15]+;239.1254:[C13H20O4-H]+;297.2427:[C18H30O3+2H]+H+;405.3357:[C26H44O3]+H+ UHFFFAOYSA HDWDAAVLZGJPEN 211.88127880863715 81.0697_384.2;93.0692_407.3;95.0853_999.0;97.1021_384.2;123.1176_537.9;239.1254_415.0;297.2427_430.3;405.3357_445.7 8 14 1883 1883_CNP0318063 0.8271560240328961 0.6369757420046885 InChI=1S/C27H46O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-26(29)24(28)22-25(31-2)27(23)30/h22,29H,3-21H2,1-2H3 1408.0;1408.0;796.0;1408.0;448.0;1508.0;796.0 2 81.0697:[C]([C])[C][C][C][C];95.0853:[C]([C])[C][C][C][C][C];97.1021:[C]([C])[C][C][C][C][C];123.1176:[C]([C])[C][C][C][C][C][C][C];239.1254:[C]([C])[C][C][C][C]C1=C(C([C]=C(C1=O)O[C])=O)[O];297.2427:[C]([C])[C][C][C][C][C][C][C][C][C][C][C]C(=[C][O])C([C]O[C])=O;405.3357:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]C(=[C][O])C(C(=[C])O[C])=O 434.339609952 CNP0316400 C27H46O4 81.0697:[C6H10-H]+;95.0853:[C7H12-H]+;97.1021:[C7H14-H]+;123.1176:[C9H16-H]+;239.1254:[C13H17O4+H]+H+;297.2427:[C18H30O3+2H]+H+;405.3357:[C26H46O3-H]+ UHFFFAOYSA UKZGKCBDUXZRAW 209.17507837098756 81.0697_384.2;95.0853_999.0;97.1021_384.2;123.1176_537.9;239.1254_415.0;297.2427_430.3;405.3357_445.7 7 14 1883 1883_CNP0316400 0.4675121851419686 0.6106997465712707 InChI=1S/C27H46O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(28)30-22-20-26(2,3)23-19-25(29)31-27(23,4)21-22/h19,22H,5-18,20-21H2,1-4H3 1256.0;796.0;1332.0;448.0;1520.0;808.0 2 81.0697:[C]([C][C]([C])[C])[C];97.1021:[C]([C])[C][C][C][C][C];123.1176:[C]1[C]C([C])([C])[C][C]([C])[C]1;239.1254:[C]1([C]C([C])([C])C2=[C]C(=O)OC2([C])[C]1)OC([C])=O;297.2427:[C]([C])[C][C][C][C][C][C]C(=O)O[C]1[C]C([C])([C])[C]C([C])([C]1)[O];405.3357:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C]C(=O)O[C]1[C]C([C])([C])C(=[C])C([C])([C]1)[O] 434.339609952 CNP0328982 C27H46O4 81.0697:[C6H11-2H]+;97.1021:[C7H14-H]+;123.1176:[C9H14]+H+;239.1254:[C13H17O4+H]+H+;297.2427:[C18H30O3+2H]+H+;405.3357:[C26H46O3-H]+ UHFFFAOYSA TUSWWSUBXAJODB 200.546361386 81.0697_384.2;97.1021_384.2;123.1176_537.9;239.1254_415.0;297.2427_430.3;405.3357_445.7 6 14 1883 1883_CNP0328982 0.4626321169107295 0.6036664159702252 InChI=1S/C27H46O4/c1-18-7-10-22(29)15-21(18)9-8-20-6-5-13-27(4)24(11-12-25(20)27)19(2)14-23(30)16-26(3,31)17-28/h8-9,18-19,22-25,28-31H,5-7,10-17H2,1-4H3 1044.0;1072.0;972.0;1144.0;1044.0;612.0;696.0 2 81.0697:[C]([C])([C])C(=[C])[C];93.0692:[C]1[C][C]([C])[C][C][C]1;95.0853:[C]1[C][C]([C])[C][C][C]1;97.1021:[C][C][C]([C])C(=[C])[C];123.1176:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;297.2427:[C]1[C][C]C2([C])[C]([C][C][C]2[C]1)[C]([C])[C][C]([C]C([C])([C][O])[O])[O];405.3357:[C]1[C][C]C2([C])[C]([C][C][C]2C1=[C][C]=C([C])[C]([C])[C][C])[C]([C])[C][C]([C]C([C])([C][O])[O])[O] 434.33960995199993 CNP0228519 C27H46O4 81.0697:[C6H9]+;93.0692:[C7H10-H]+;95.0853:[C7H10]+H+;97.1021:[C7H11+H]+H+;123.1176:[C9H15]+;297.2427:[C18H32O3]+H+;405.3357:[C26H44O3]+H+ UHFFFAOYSA MFJFGVYYYBRESE 198.2367012487825 81.0697_384.2;93.0692_407.3;95.0853_999.0;97.1021_384.2;123.1176_537.9;297.2427_430.3;405.3357_445.7 7 14 1883 1883_CNP0228519 0.535274321065998 0.5951717854040824 InChI=1S/C27H46O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-24(28)22-25(29)19-17-23-18-20-26(30)27(21-23)31-2/h18,20-21,24,28,30H,3-17,19,22H2,1-2H3 1672.0;796.0;708.0;448.0;1772.0;920.0 2 81.0697:[C][C]c([c][c])[c];97.1021:[C]([C])[C][C][C][C][C];147.0342:[C]([C]c1[c][c]c([c][c]1)[O])[C]=O;239.1254:[C]([C]c1[c][c]c(c([c]1)O[C])[O])C([C][C]([C])[O])=O;297.2427:[C]([C])[C][C][C][C][C][C][C][C]([C]C([C][C][c][c][c]O[C])=O)[O];405.3357:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]C([C][C]c1[c][c]c(c([c]1)[O])[O])=O 434.339609952 CNP0026951 C27H46O4 81.0697:[C6H7+H]+H+;97.1021:[C7H14-H]+;147.0342:[C9H7O2]+;239.1254:[C13H17O4+H]+H+;297.2427:[C18H30O3+2H]+H+;405.3357:[C26H42O3+2H]+H+ UHFFFAOYSA PBVYYGQREMPCPL 195.44716799463797 81.0697_384.2;97.1021_384.2;147.0342_330.4;239.1254_415.0;297.2427_430.3;405.3357_445.7 6 14 1883 1883_CNP0026951 0.44276780009945194 0.5866857277671501 InChI=1S/C27H46O4/c1-16(2)6-9-22(29)17(3)24-23(30)15-27(31)21-8-7-18-14-19(28)10-12-25(18,4)20(21)11-13-26(24,27)5/h7,16-17,19-24,28-31H,6,8-15H2,1-5H3 808.0;1320.0;1392.0;1392.0;1056.0;696.0;696.0 2 81.0697:[C]([C][C]([C])[C])[C];93.0692:[C]1[C][C][C][C][C]1[C];95.0853:[C][C]=C([C])[C]([C])[C];97.1021:[C]([C])[C]([C])[C][C][C];123.1176:[C]([C][C]([C])[C])[C][C]([C])[C];297.2427:[C]([C][C]([C])[C])[C]([C]([C])[C]1[C]([C]C2([C][C][C][C]C12[C])[O])[O])[O];405.3357:[C]1[C]=C([C])C([C])([C][C])[C]2[C][C]C3([C])[C]([C]([C])[C]([C][C][C]([C])[C])[O])[C]([C]C3([C]12)[O])[O] 434.33960995199993 CNP0255511 C27H46O4 81.0697:[C6H10-H]+;93.0692:[C7H9]+;95.0853:[C7H10]+H+;97.1021:[C7H12]+H+;123.1176:[C9H15]+;297.2427:[C18H32O3]+H+;405.3357:[C26H44O3]+H+ UHFFFAOYSA QSUWZRXBAYTTIZ 192.660449986069 81.0697_384.2;93.0692_407.3;95.0853_999.0;97.1021_384.2;123.1176_537.9;297.2427_430.3;405.3357_445.7 7 14 1883 1883_CNP0255511 0.6011116144217694 0.5844376981092251 InChI=1S/C27H46O4/c1-17(2)6-11-24(30)18(3)22-9-10-23(27(22,5)14-15-28)21-8-7-19-16-20(29)12-13-26(19,4)25(21)31/h7,17-18,20-24,28-30H,6,8-16H2,1-5H3 808.0;1320.0;1392.0;1592.0;1156.0;696.0;696.0 2 81.0697:[C]([C][C]([C])[C])[C];93.0692:[C]1[C][C][C][C][C]1[C];95.0853:[C][C]=C([C])[C]([C])[C];97.1021:[C][C]=C([C])[C]([C])[C];123.1176:[C]([C][C]([C])[C])[C][C]([C])[C];297.2427:[C]1[C][C]([C]([C])[C]([C][C][C]([C])[C])[O])C([C])([C][C][O])[C]1[C][C]=O;405.3357:[C]1[C]=C([C])C([C])([C][C])C([C]1[C]2[C][C][C]([C]([C])[C]([C][C][C]([C])[C])[O])C2([C])[C][C][O])=O 434.33960995199993 CNP0160955 C27H46O4 81.0697:[C6H10-H]+;93.0692:[C7H9]+;95.0853:[C7H10]+H+;97.1021:[C7H10+2H]+H+;123.1176:[C9H16-H]+;297.2427:[C18H32O3]+H+;405.3357:[C26H44O3]+H+ UHFFFAOYSA UKIITENPLDPEOU 191.922224416604 81.0697_384.2;93.0692_407.3;95.0853_999.0;97.1021_384.2;123.1176_537.9;297.2427_430.3;405.3357_445.7 7 14 1883 1883_CNP0160955 0.5255191717650833 0.5834367724793492 InChI=1S/C27H46O4/c1-24(2,30)11-6-12-27(5,31)23-22(29)16-21-19-8-7-17-15-18(28)9-13-25(17,3)20(19)10-14-26(21,23)4/h7,18-23,28-31H,6,8-16H2,1-5H3 908.0;1320.0;1392.0;1392.0;1256.0;696.0;696.0 2 81.0697:[C]([C][C])[C]([C])[C];93.0692:[C]1[C][C][C][C][C]1[C];95.0853:[C][C]=C([C])[C]([C])[C];97.1021:[C]([C])[C]([C])[C][C][C];123.1176:[C][C]=C1[C][C][C][C][C]1[C];297.2427:[C]([C][C]C([C])([C]1[C]([C][C]2[C][C][C][C]C21[C])[O])[O])C([C])([C])[O];405.3357:[C]1[C]=C([C])C([C])([C][C])[C]2[C][C]C3([C])[C]([C][C]([C]3C([C])([C][C][C]C([C])([C])[O])[O])[O])[C]12 434.33960995199993 CNP0220153 C27H46O4 81.0697:[C6H11-2H]+;93.0692:[C7H9]+;95.0853:[C7H10]+H+;97.1021:[C7H12]+H+;123.1176:[C9H12+2H]+H+;297.2427:[C18H32O3]+H+;405.3357:[C26H44O3]+H+ UHFFFAOYSA KQTBMRBMNBEPAZ 191.59353262621676 81.0697_384.2;93.0692_407.3;95.0853_999.0;97.1021_384.2;123.1176_537.9;297.2427_430.3;405.3357_445.7 7 14 1883 1883_CNP0220153 0.5992616415511538 0.5826540580584644 InChI=1S/C27H46O4/c1-16(2)7-6-11-26(4,31)24-22(29)14-21-19-9-8-17-13-18(28)10-12-25(17,3)20(19)15-23(30)27(21,24)5/h8,16,18-24,28-31H,6-7,9-15H2,1-5H3 1392.0;1320.0;1392.0;1592.0;1056.0;696.0;696.0 2 81.0697:[C][C]=[C][C]([C])[C];93.0692:[C]1[C][C][C][C][C]1[C];95.0853:[C][C]=C([C])[C]([C])[C];97.1021:[C][C]=C([C])[C]([C])[C];123.1176:[C]([C][C][C]([C])[C])[C]([C])[C];297.2427:[C]([C][C]C([C])([C]1[C]([C][C]2[C][C][C][C](C21[C])[O])[O])[O])[C]([C])[C];405.3357:[C]([C][C]C([C])([C]1[C]([C][C]2[C]3[C][C]=C([C])C([C])([C][C])[C]3[C][C](C21[C])[O])[O])[O])[C]([C])[C] 434.339609952 CNP0212075 C27H46O4 81.0697:[C6H8]+H+;93.0692:[C7H9]+;95.0853:[C7H10]+H+;97.1021:[C7H10+2H]+H+;123.1176:[C9H15]+;297.2427:[C18H32O3]+H+;405.3357:[C26H44O3]+H+ UHFFFAOYSA WQNLWBLMUXYKLK 191.3364987400982 81.0697_384.2;93.0692_407.3;95.0853_999.0;97.1021_384.2;123.1176_537.9;297.2427_430.3;405.3357_445.7 7 14 1883 1883_CNP0212075 0.6079922339868834 0.5810555235790751 InChI=1S/C27H46O4/c1-16(15-28)5-8-23(30)17(2)25-24(31)14-22-20-7-6-18-13-19(29)9-11-26(18,3)21(20)10-12-27(22,25)4/h6,16-17,19-25,28-31H,5,7-15H2,1-4H3 1392.0;1320.0;1392.0;1392.0;1256.0;696.0;696.0 2 81.0697:[C][C]=[C][C]([C])[C];93.0692:[C]1[C][C][C][C][C]1[C];95.0853:[C][C]=C([C])[C]([C])[C];97.1021:[C]([C])[C]([C])[C][C][C];123.1176:[C][C]=C1[C][C][C][C][C]1[C];297.2427:[C]([C][C]([C])[C][O])[C]([C]([C])[C]1[C]([C][C]2[C][C][C][C]C21[C])[O])[O];405.3357:[C]1[C]=C([C])C([C])([C][C])[C]2[C][C]C3([C])[C]([C][C]([C]3[C]([C])[C]([C][C][C]([C])[C][O])[O])[O])[C]12 434.33960995199993 CNP0219502 C27H46O4 81.0697:[C6H8]+H+;93.0692:[C7H9]+;95.0853:[C7H10]+H+;97.1021:[C7H12]+H+;123.1176:[C9H12+2H]+H+;297.2427:[C18H32O3]+H+;405.3357:[C26H44O3]+H+ UHFFFAOYSA HJMSZKKOQIZOLJ 190.81155947953448 81.0697_384.2;93.0692_407.3;95.0853_999.0;97.1021_384.2;123.1176_537.9;297.2427_430.3;405.3357_445.7 7 14 1883 1883_CNP0219502 0.5894740716573623 0.5687900762362678 InChI=1S/C23H42N6O2/c1-2-3-4-5-6-7-8-9-13-18-20(19-14-12-16-29(19)23(26)28-18)21(30)31-17-11-10-15-27-22(24)25/h18H,2-17H2,1H3,(H2,26,28)(H4,24,25,27) 1201.0;1201.0;796.0;1201.0;1265.0;1222.0;1015.0 2 81.0697:[C]([C])[C][C][C][C];95.0853:[C]([C])[C][C][C][C][C];97.1021:[C]([C])[C][C][C][C][C];123.1176:[C]([C])[C][C][C][C][C][C][C];239.1254:[C]([C][C][N]C(=[N])[N])[C]OC([C][C]([C])[N][C]=[N])=O;297.2427:[C]([C])[C][C][C][C][C][C][C][C][C]([C]C(=O)O[C][C][C][C][N])[N];405.3357:[C]([C])[C][C][C][C][C][C][C][C][C]C(=C1[C][C][C]N1[C]=[N])C(=O)O[C][C][C][C][N][C]=[N] 434.336924584 CNP0429360 C23H42N6O2 81.0697:[C6H11-2H]+;95.0853:[C7H13-2H]+;97.1021:[C7H14-H]+;123.1176:[C9H17-2H]+;239.1254:[C10H17N5O2]+;297.2427:[C17H32N2O2]+H+;405.3357:[C23H39N4O2+H]+H+ UHFFFAOYSA GZDREYMWXMUQFI 186.78373590635977 81.0697_384.2;95.0853_999.0;97.1021_384.2;123.1176_537.9;239.1254_415.0;297.2427_430.3;405.3357_445.7 7 14 1883 1883_CNP0429360 0.4253525437670364 0.5603393384284796 InChI=1S/C27H46O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-27(30)31-22-17-18-24-20-21-25(28)26(29)23-24/h20-21,23,28-29H,2-19,22H2,1H3 1584.0;1584.0;1684.0;796.0;448.0;1772.0;1191.0 2 81.0697:[C]([C][C])c([c])[c];93.0692:[C]([C][C])c([c][c])[c];95.0853:[C]([C][C])c([c][c])[c];97.1021:[C]([C])[C][C][C][C][C];239.1254:[C]([C])[C]C(=O)O[C][C][C]c1[c][c]c(c([c]1)[O])[O];297.2427:[C]([C])[C][C][C][C][C][C][C][C][C]C(=O)O[C][C][C][c][c][c][O];405.3357:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]O[C][C][C]c1[c][c]c(c([c]1)[O])[O] 434.339609952 CNP0272302 C27H46O4 81.0697:[C6H8]+H+;93.0692:[C7H9]+;95.0853:[C7H9+H]+H+;97.1021:[C7H14-H]+;239.1254:[C13H17O4+H]+H+;297.2427:[C18H30O3+2H]+H+;405.3357:[C26H43O3+H]+H+ UHFFFAOYSA VSHRDRLWIGYQBJ 184.008616499656 81.0697_384.2;93.0692_407.3;95.0853_999.0;97.1021_384.2;239.1254_415.0;297.2427_430.3;405.3357_445.7 7 14 1883 1883_CNP0272302 0.4330471687546777 0.5435646359715791 InChI=1S/C27H46O4/c1-16(2)6-5-7-20(25(30)31)24-23(29)15-22-19-9-8-17-14-18(28)10-12-26(17,3)21(19)11-13-27(22,24)4/h16-24,28-29H,5-15H2,1-4H3,(H,30,31) 1492.0;1156.0;896.0;696.0;1056.0;1492.0;696.0 2 81.0697:[C][C][C][C]([C])[C];93.0692:[C]1[C][C][C][C][C]1[C];95.0853:[C]([C][C][C])[C]([C])[C];97.1021:[C]([C][C][C])[C]([C])[C];123.1176:[C][C][C]1[C][C][C][C][C]1[C];297.2427:[C]([C][C][C]([C]1[C]([C][C]([C][C])C1([C])[C][C])[O])C(=O)[O])[C]([C])[C];405.3357:[C]([C][C][C]([C]1[C]([C][C]2[C]3[C][C][C]([C])C([C])([C][C])[C]3[C][C]C21[C])[O])C(=O)[O])[C]([C])[C] 434.33960995199993 CNP0135293 C27H46O4 81.0697:[C6H10-H]+;93.0692:[C7H10-H]+;95.0853:[C7H13-2H]+;97.1021:[C7H13]+;123.1176:[C9H14]+H+;297.2427:[C18H31O3+H]+H+;405.3357:[C26H44O3]+H+ UHFFFAOYSA RFFGURXMMBLWTB 178.5000084480697 81.0697_384.2;93.0692_407.3;95.0853_999.0;97.1021_384.2;123.1176_537.9;297.2427_430.3;405.3357_445.7 7 14 1883 1883_CNP0135293 0.8270131520246957 0.5398924797848645 InChI=1S/C27H46O4/c1-6-18-22-14-17(28)9-11-27(22,5)21-10-12-26(4)19(15(2)13-16(3)25(30)31)7-8-20(26)23(21)24(18)29/h15-24,28-29H,6-14H2,1-5H3,(H,30,31) 1044.0;1156.0;1044.0;1044.0;1044.0;1492.0;696.0 2 81.0697:[C]1[C][C][C]([C])[C]1;93.0692:[C]1[C][C][C][C][C]1[C];95.0853:[C]1[C][C]C([C])([C])[C]1;97.1021:[C]([C])([C][C][C])[C][C];123.1176:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;297.2427:[C]([C])[C][C]([C][C]([C])C([C])([C])[C]([C])[C]([C])[C][C]([C])C(=O)[O])[O];405.3357:[C]([C])[C]1[C]([C])C([C])([C][C])[C]2[C][C]C3([C])[C]([C][C][C]3[C]2[C]1[O])[C]([C])[C][C]([C])C(=O)[O] 434.33960995199993 CNP0079994 C27H46O4 81.0697:[C6H9]+;93.0692:[C7H10-H]+;95.0853:[C7H11]+;97.1021:[C7H12]+H+;123.1176:[C9H15]+;297.2427:[C18H31O3+H]+H+;405.3357:[C26H44O3]+H+ UHFFFAOYSA HSINOMROUCMIEA 177.29411706556732 81.0697_384.2;93.0692_407.3;95.0853_999.0;97.1021_384.2;123.1176_537.9;297.2427_430.3;405.3357_445.7 7 14 1883 1883_CNP0079994 0.9173524242176238 0.5397377330899515 InChI=1S/C27H46O4/c1-15(5-8-23-16(2)14-31-23)19-6-7-20-25-21(13-24(30)27(19,20)4)26(3)10-9-18(28)11-17(26)12-22(25)29/h15-25,28-30H,5-14H2,1-4H3 1044.0;1156.0;1056.0;1044.0;1044.0;1492.0;696.0 2 81.0697:[C]1[C][C][C]([C])[C]1;93.0692:[C]1[C][C][C][C][C]1[C];95.0853:[C]1[C][C][C][C][C]1[C];97.1021:[C][C][C][C]([C])[C][C];123.1176:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;297.2427:[C]([C][C]([C])[C]([C])C([C])([C]([C])[C][C]([C])[O])[C][O])[C]1[C]([C])[C]O1;405.3357:[C]1[C][C]([C]([C])[C][C][C]2[C]([C])[C]O2)C3([C])[C]1[C]4[C]([C][C]3[O])C([C])([C][C])[C]([C])[C][C]4[O] 434.33960995199993 CNP0108317 C27H46O4 81.0697:[C6H9]+;93.0692:[C7H10-H]+;95.0853:[C7H10]+H+;97.1021:[C7H13]+;123.1176:[C9H15]+;297.2427:[C18H31O3+H]+H+;405.3357:[C26H44O3]+H+ UHFFFAOYSA RGPNYVBWRHBEEH 177.24330013502893 81.0697_384.2;93.0692_407.3;95.0853_999.0;97.1021_384.2;123.1176_537.9;297.2427_430.3;405.3357_445.7 7 14 1883 1883_CNP0108317 0.7498854860959628 0.5397377330899515 InChI=1S/C27H46O4/c1-16(5-4-6-17-14-31-15-17)20-7-8-21-25-22(13-24(30)27(20,21)3)26(2)10-9-19(28)11-18(26)12-23(25)29/h16-25,28-30H,4-15H2,1-3H3 1044.0;1156.0;1056.0;1044.0;1044.0;1492.0;696.0 2 81.0697:[C]1[C][C][C]([C])[C]1;93.0692:[C]1[C][C][C][C][C]1[C];95.0853:[C]1[C][C][C][C][C]1[C];97.1021:[C]([C])[C]([C])[C][C][C];123.1176:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;297.2427:[C]([C][C][C]1[C]O[C]1)[C]([C])[C]([C])C([C])([C]([C])[C][C]([C])[O])[C][O];405.3357:[C]([C][C][C]1[C]O[C]1)[C]([C])[C]2[C][C][C]3[C]4[C]([C][C](C23[C])[O])C([C])([C][C])[C]([C])[C][C]4[O] 434.33960995199993 CNP0301708 C27H46O4 81.0697:[C6H9]+;93.0692:[C7H10-H]+;95.0853:[C7H10]+H+;97.1021:[C7H13]+;123.1176:[C9H15]+;297.2427:[C18H31O3+H]+H+;405.3357:[C26H44O3]+H+ UHFFFAOYSA UHVWHYLAKWRVGN 177.24330013502893 81.0697_384.2;93.0692_407.3;95.0853_999.0;97.1021_384.2;123.1176_537.9;297.2427_430.3;405.3357_445.7 7 14 1883 1883_CNP0301708 0.930373786676712 0.539340068930823 InChI=1S/C27H46O4/c1-15(2)22(29)7-6-16(3)20-14-24(31)25-18-13-23(30)21-12-17(28)8-10-26(21,4)19(18)9-11-27(20,25)5/h6-7,15-25,28-31H,8-14H2,1-5H3 708.0;1056.0;1156.0;1392.0;1056.0;1492.0;696.0 2 81.0697:[C](=[C])[C][C]([C])[C];93.0692:[C]1[C][C][C][C][C]1[C];95.0853:[C]1[C][C][C][C][C]1[C];97.1021:[C]([C])[C]([C])[C][C][C];123.1176:[C](=[C][C]([C])[C])[C][C]([C])[C];297.2427:[C](=[C][C]([C])[C]1[C][C]([C]([C][C][C][O])C1([C])[C])[O])[C]([C]([C])[C])[O];405.3357:[C](=[C][C]([C])[C]1[C][C]([C]2[C]3[C][C]([C]([C])C([C])([C][C])[C]3[C][C]C12[C])[O])[O])[C]([C]([C])[C])[O] 434.339609952 CNP0239271 C27H46O4 81.0697:[C6H9]+;93.0692:[C7H9]+;95.0853:[C7H9+H]+H+;97.1021:[C7H12]+H+;123.1176:[C9H14]+H+;297.2427:[C18H31O3+H]+H+;405.3357:[C26H44O3]+H+ UHFFFAOYSA PNJDDNGAXOYFJN 177.11271206680948 81.0697_384.2;93.0692_407.3;95.0853_999.0;97.1021_384.2;123.1176_537.9;297.2427_430.3;405.3357_445.7 7 14 1883 1883_CNP0239271 0.6245568127569968 0.5366702766243642 InChI=1S/C27H46O4/c1-17-7-8-20-19(11-15-26(20,5)29)24(2,3)18(17)9-10-21-25(4)14-13-23(28)31-22(25)12-16-27(21,6)30/h7,18-23,28-30H,8-16H2,1-6H3 1044.0;1156.0;1044.0;1144.0;1044.0;1492.0;708.0 2 81.0697:[C][C]=C([C])[C][C];93.0692:[C]1[C][C][C]([C])[C]1[C];95.0853:C([C])(=[C])[C][C]([C])[C];97.1021:C([C])(=[C])[C][C]([C])[C];123.1176:[C][C]=C([C])[C]([C])[C]([C])[C];297.2427:[C]([C][C]C([C])([C])[C])[C]1C2([C])[C][C][C]([O])O[C]2[C][C]C1([C])[O];405.3357:[C]1[C]=C([C])[C]([C][C][C]2C([C])([C][C])[C]([C][C]C2([C])[O])[O])C([C])([C])[C]3[C][C]C([C])([C]13)[O] 434.33960995199993 CNP0167351 C27H46O4 81.0697:[C6H9]+;93.0692:[C7H10-H]+;95.0853:[C7H11]+;97.1021:[C7H11+H]+H+;123.1176:[C9H15]+;297.2427:[C18H31O3+H]+H+;405.3357:[C26H44O3]+H+ UHFFFAOYSA QHUWGQUBUQPIRE 176.23598477860818 81.0697_384.2;93.0692_407.3;95.0853_999.0;97.1021_384.2;123.1176_537.9;297.2427_430.3;405.3357_445.7 7 14 1883 1883_CNP0167351 0.4826994597826776 0.5363809896071626 InChI=1S/C27H46O4/c1-15(2)22(29)7-6-16(3)20-14-24(31)25-18-13-23(30)21-12-17(28)8-10-26(21,4)19(18)9-11-27(20,25)5/h15-23,25,28-30H,6-14H2,1-5H3 908.0;1056.0;1156.0;1392.0;1156.0;1492.0;696.0 2 81.0697:[C]([C])[C][C]([C])[C];93.0692:[C]1[C][C][C][C][C]1[C];95.0853:[C]1[C][C][C][C][C]1[C];97.1021:[C]([C])[C]([C])[C][C][C];123.1176:[C]([C][C]([C])[C])[C][C]([C])[C];297.2427:[C]([C][C]([C])[C]1[C]C([C]([C][C][C][O])C1([C])[C])=O)[C]([C]([C])[C])[O];405.3357:[C]([C][C]([C])[C]1[C]C([C]2[C]3[C][C]([C]([C])C([C])([C][C])[C]3[C][C]C12[C])[O])=O)[C]([C]([C])[C])[O] 434.33960995199993 CNP0390350 C27H46O4 81.0697:[C6H11-2H]+;93.0692:[C7H9]+;95.0853:[C7H9+H]+H+;97.1021:[C7H12]+H+;123.1176:[C9H16-H]+;297.2427:[C18H31O3+H]+H+;405.3357:[C26H44O3]+H+ UHFFFAOYSA FHNDIJNVQICWKQ 176.1409864442848 81.0697_384.2;93.0692_407.3;95.0853_999.0;97.1021_384.2;123.1176_537.9;297.2427_430.3;405.3357_445.7 7 14 1883 1883_CNP0390350 0.9081133817741385 0.536249422202997 InChI=1S/C27H46O4/c1-16(15-28)7-12-27(30)17(2)24-23(31-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28-30H,5-15H2,1-4H3 1492.0;1156.0;1056.0;1256.0;1056.0;1492.0;696.0 2 81.0697:[C][C][C][C]([C])[C];93.0692:[C]1[C][C][C][C][C]1[C];95.0853:[C]1[C][C][C][C][C]1[C];97.1021:[C]1[C][C][C][C][C]1[C];123.1176:[C][C][C]1[C][C][C][C][C]1[C];297.2427:[C]([C])C1([C])[C]([C][C]2[C]1[C]([C])C([C][C][C]([C])[C][O])([O])O2)[C][C];405.3357:[C]1[C][C]([C])C([C])([C][C])[C]2[C][C]C3([C])[C]([C][C]4[C]3[C]([C])C([C][C][C]([C])[C][O])([O])O4)[C]12 434.339609952 CNP0160485 C27H46O4 81.0697:[C6H10-H]+;93.0692:[C7H10-H]+;95.0853:[C7H10]+H+;97.1021:[C7H10+2H]+H+;123.1176:[C9H14]+H+;297.2427:[C18H31O3+H]+H+;405.3357:[C26H44O3]+H+ UHFFFAOYSA BLAWZIKKZHLPBD 176.0977813106155 81.0697_384.2;93.0692_407.3;95.0853_999.0;97.1021_384.2;123.1176_537.9;297.2427_430.3;405.3357_445.7 7 14 1883 1883_CNP0160485 0.5680373393095008 0.5343883912360923 InChI=1S/C27H46O4/c1-17(2)7-6-8-18(3)21-9-10-22(26(21,4)13-14-28)20-16-24(30)23-15-19(29)11-12-27(23,5)25(20)31/h16-19,21-24,28-30H,6-15H2,1-5H3 1244.0;1056.0;1156.0;796.0;1244.0;1592.0;696.0 2 81.0697:[C]([C])[C]([C])[C][C];93.0692:[C]1[C][C][C][C][C]1[C];95.0853:[C]1[C][C][C][C][C]1[C];97.1021:[C]([C][C][C][C])[C][C];123.1176:[C]([C][C][C]([C])[C][C])[C][C];297.2427:[C]([C][C][C]([C])[C]C([C])([C][C][O])[C]C(=[C][C][O])[C]=O)[C]([C])[C];405.3357:[C]([C][C][C]([C])[C]1[C][C][C](C2=[C][C]([C]([C])C([C])([C][C])C2=O)[O])C1([C])[C][C][O])[C]([C])[C] 434.33960995199993 CNP0242030 C27H46O4 81.0697:[C6H11-2H]+;93.0692:[C7H9]+;95.0853:[C7H9+H]+H+;97.1021:[C7H14-H]+;123.1176:[C9H17-2H]+;297.2427:[C18H30O3+2H]+H+;405.3357:[C26H44O3]+H+ UHFFFAOYSA JBBOTAYOANLXIB 175.4866413994974 81.0697_384.2;93.0692_407.3;95.0853_999.0;97.1021_384.2;123.1176_537.9;297.2427_430.3;405.3357_445.7 7 14 1883 1883_CNP0242030 0.5041880848877996 0.5305417671264617 InChI=1S/C27H46O4/c1-6-7-8-9-10-11-12-13-14-15-16-17-24(29)30-23-20-25(3,4)27(19-18-22(2)28)26(5,21-23)31-27/h18-19,23H,6-17,20-21H2,1-5H3 1256.0;796.0;896.0;896.0;1168.0 2 81.0697:[C]([C][C]([C])[C])[C];97.1021:[C]([C])[C][C][C][C][C];239.1254:[C](=[C][C]=O)C12C([C])([C])[C][C]([C]C1([C])O2)O[C]=O;297.2427:[C]([C])[C][C][C][C][C][C]C(=O)O[C]1[C]C([C])([C])[C]2C([C])([C]1)O2;405.3357:[C]([C])[C][C][C][C][C][C][C][C][C][C]C(=O)O[C]1[C]C([C])([C])[C]([C]=[C]C([C])=O)[C]([C])[C]1 434.339609952 CNP0118807 C27H46O4 81.0697:[C6H11-2H]+;97.1021:[C7H14-H]+;239.1254:[C13H16O4+2H]+H+;297.2427:[C18H30O3+2H]+H+;405.3357:[C26H43O3+H]+H+ UHFFFAOYSA YKFINIJXJPTKCG 174.22345687529022 81.0697_384.2;97.1021_384.2;239.1254_415.0;297.2427_430.3;405.3357_445.7 5 14 1883 1883_CNP0118807 0.4363223672003366 0.527321120576782 InChI=1S/C27H46O4/c1-16(2)7-6-8-17(3)19-9-10-20-24(19,4)13-12-21-25(5)14-11-18(28)15-26(25,30)22(29)23-27(20,21)31-23/h16-23,28-30H,6-15H2,1-5H3 1044.0;1244.0;1044.0;796.0;1044.0;796.0;696.0 2 81.0697:[C]1[C][C][C]([C])[C]1;93.0692:[C]1[C][C]C([C])([C])[C]1;95.0853:[C]1[C][C]C([C])([C])[C]1;97.1021:[C]([C][C][C][C])[C][C];123.1176:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;239.1254:[C][C][C]1C2([C])[C][C][C]([C]C2([C]([C]3[C]1O3)[O])[O])[O];405.3357:[C]([C][C][C]([C])[C]1[C][C][C]2C1([C])[C][C][C]3C([C])([C][C])C([C])([C]([C]4C23O4)[O])[O])[C]([C])[C] 434.33960995199993 CNP0017691 C27H46O4 81.0697:[C6H9]+;93.0692:[C7H11-2H]+;95.0853:[C7H11]+;97.1021:[C7H14-H]+;123.1176:[C9H15]+;239.1254:[C13H20O4-H]+;405.3357:[C26H44O3]+H+ UHFFFAOYSA DBJWGAREGVFGBK 173.16583576037257 81.0697_384.2;93.0692_407.3;95.0853_999.0;97.1021_384.2;123.1176_537.9;239.1254_415.0;405.3357_445.7 7 14 1883 1883_CNP0017691 0.5933552087954206 0.527321120576782 InChI=1S/C27H46O4/c1-16(2)7-6-8-17(3)20-9-10-21-19-14-24(30)27(31)15-18(28)13-23(29)26(27,5)22(19)11-12-25(20,21)4/h16-22,24,28,30-31H,6-15H2,1-5H3 1044.0;1244.0;1044.0;796.0;1044.0;796.0;696.0 2 81.0697:[C]1[C][C][C]([C])[C]1;93.0692:[C]1[C][C]C([C])([C])[C]1;95.0853:[C]1[C][C]C([C])([C])[C]1;97.1021:[C]([C][C][C][C])[C][C];123.1176:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;239.1254:[C][C][C]1[C][C][C](C2([C][C]([C]C(C12[C])=O)[O])[O])[O];405.3357:[C]([C][C][C]([C])[C]1[C][C][C]2[C]3[C][C](C([C])(C([C])([C]3[C][C]C12[C])C([C])=O)[O])[O])[C]([C])[C] 434.339609952 CNP0138241 C27H46O4 81.0697:[C6H9]+;93.0692:[C7H11-2H]+;95.0853:[C7H11]+;97.1021:[C7H14-H]+;123.1176:[C9H15]+;239.1254:[C13H20O4-H]+;405.3357:[C26H44O3]+H+ UHFFFAOYSA NGKGCAWHVVDTNN 173.16583576037257 81.0697_384.2;93.0692_407.3;95.0853_999.0;97.1021_384.2;123.1176_537.9;239.1254_415.0;405.3357_445.7 7 14 1883 1883_CNP0138241 0.8153450595448 0.527321120576782 InChI=1S/C27H46O4/c1-17(2)6-5-7-18(3)21-8-9-22-24-23(30)15-19-14-20(29)10-11-26(19,16-28)27(24,31)13-12-25(21,22)4/h15,17-18,20-24,28-31H,5-14,16H2,1-4H3 1044.0;1244.0;1044.0;796.0;1044.0;796.0;696.0 2 81.0697:[C]1[C][C][C]([C])[C]1;93.0692:[C]1[C][C]C([C])([C])[C]1;95.0853:[C]1[C][C]C([C])([C])[C]1;97.1021:[C]([C][C][C][C])[C][C];123.1176:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;239.1254:[C]1[C][C]([C]C2=[C][C]([C]C([C][C])(C12[C][O])[O])[O])[O];405.3357:[C]([C][C][C]([C])[C]1[C][C][C]2[C]3[C]([C]=C([C])C([C][C])([C][O])C3([C][C]C12[C])[O])[O])[C]([C])[C] 434.33960995199993 CNP0144174 C27H46O4 81.0697:[C6H9]+;93.0692:[C7H11-2H]+;95.0853:[C7H11]+;97.1021:[C7H14-H]+;123.1176:[C9H15]+;239.1254:[C13H20O4-H]+;405.3357:[C26H44O3]+H+ UHFFFAOYSA IHAYVMNCCIGXGO 173.16583576037257 81.0697_384.2;93.0692_407.3;95.0853_999.0;97.1021_384.2;123.1176_537.9;239.1254_415.0;405.3357_445.7 7 14 1883 1883_CNP0144174 0.5329060029283464 0.527321120576782 InChI=1S/C27H46O4/c1-17(2)7-6-8-18(3)20-9-10-21-22-15-23(29)27(31)16-19(28)11-12-25(27,5)26(22,30)14-13-24(20,21)4/h15,17-21,23,28-31H,6-14,16H2,1-5H3 1044.0;1244.0;1044.0;796.0;1044.0;796.0;696.0 2 81.0697:[C]1[C][C][C]([C])[C]1;93.0692:[C]1[C][C]C([C])([C])[C]1;95.0853:[C]1[C][C]C([C])([C])[C]1;97.1021:[C]([C][C][C][C])[C][C];123.1176:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;239.1254:[C]1[C][C]([C]C2([C]([C]=[C]C([C][C])(C12[C])[O])[O])[O])[O];405.3357:[C]([C][C][C]([C])[C]1[C][C][C]2C3=[C][C](C([C])(C([C])([C][C])C3([C][C]C12[C])[O])[O])[O])[C]([C])[C] 434.33960995199993 CNP0290115 C27H46O4 81.0697:[C6H9]+;93.0692:[C7H11-2H]+;95.0853:[C7H11]+;97.1021:[C7H14-H]+;123.1176:[C9H15]+;239.1254:[C13H20O4-H]+;405.3357:[C26H44O3]+H+ UHFFFAOYSA GOMPWPOKPPQMCD 173.16583576037257 81.0697_384.2;93.0692_407.3;95.0853_999.0;97.1021_384.2;123.1176_537.9;239.1254_415.0;405.3357_445.7 7 14 1883 1883_CNP0290115 0.5310121121969202 0.527321120576782 InChI=1S/C27H46O4/c1-16(2)7-6-8-17(3)20-9-10-21-19-14-24(30)27(31)15-18(28)13-23(29)26(27,5)22(19)11-12-25(20,21)4/h16-23,28-29,31H,6-15H2,1-5H3 1044.0;1244.0;1044.0;796.0;1044.0;796.0;696.0 2 81.0697:[C]1[C][C][C]([C])[C]1;93.0692:[C]1[C][C]C([C])([C])[C]1;95.0853:[C]1[C][C]C([C])([C])[C]1;97.1021:[C]([C][C][C][C])[C][C];123.1176:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;239.1254:[C][C][C]1[C][C]C(C2([C][C]([C][C](C12[C])[O])[O])[O])=O;405.3357:[C]([C][C][C]([C])[C]1[C][C][C]2[C]3[C]C(C([C])(C([C])([C]3[C][C]C12[C])[C]([C])[O])[O])=O)[C]([C])[C] 434.33960995199993 CNP0418038 C27H46O4 81.0697:[C6H9]+;93.0692:[C7H11-2H]+;95.0853:[C7H11]+;97.1021:[C7H14-H]+;123.1176:[C9H15]+;239.1254:[C13H20O4-H]+;405.3357:[C26H44O3]+H+ UHFFFAOYSA SJBPBUGDAAYBRC 173.16583576037257 81.0697_384.2;93.0692_407.3;95.0853_999.0;97.1021_384.2;123.1176_537.9;239.1254_415.0;405.3357_445.7 7 14 1883 1883_CNP0418038 0.7887252304390765 0.5072483677986254 InChI=1S/C27H46O4/c1-16(2)7-6-8-17(3)20-9-10-21-19-13-23(30)27(31)14-18(28)11-12-26(27,5)24(19)22(29)15-25(20,21)4/h6,8,16-24,28-31H,7,9-15H2,1-5H3 1044.0;1244.0;796.0;696.0;796.0;1592.0;696.0 2 81.0697:[C](=[C])[C]([C])[C][C];93.0692:[C](=[C])[C]([C])[C][C][C];95.0853:[C]([C]=[C][C][C])[C][C];97.1021:[C]([C]=[C][C][C])[C][C];123.1176:[C]([C]=[C][C]([C])[C])[C]([C])[C];239.1254:[C]1[C][C]([C]C2([C]([C][C]([C])[C]([C][O])C12[C])[O])[O])[O];405.3357:[C]([C]=[C][C]([C])[C]1[C][C][C]2[C]3[C][C](C([C])(C([C])([C][C])[C]3[C]([C]C12[C])[O])[O])[O])[C]([C])[C] 434.33960995199993 CNP0180736 C27H46O4 81.0697:[C6H9]+;93.0692:[C7H11-2H]+;95.0853:[C7H12-H]+;97.1021:[C7H12]+H+;123.1176:[C9H16-H]+;239.1254:[C13H21O4-2H]+;405.3357:[C26H44O3]+H+ UHFFFAOYSA GBASRNPKZKITEM 166.5741881376889 81.0697_384.2;93.0692_407.3;95.0853_999.0;97.1021_384.2;123.1176_537.9;239.1254_415.0;405.3357_445.7 7 14 1883 1883_CNP0180736 0.7542630994299124 0.5072483677986254 InChI=1S/C27H46O4/c1-16(2)7-6-8-17(3)20-9-10-21-19-13-23(30)27(31)14-18(28)11-12-26(27,5)24(19)22(29)15-25(20,21)4/h6-7,16-24,28-31H,8-15H2,1-5H3 1044.0;1244.0;796.0;696.0;796.0;1592.0;696.0 2 81.0697:[C]=[C][C][C]([C])[C];93.0692:[C]1[C][C]C([C])([C])[C]1;95.0853:[C](=[C][C][C][C])[C][C];97.1021:[C](=[C][C][C][C])[C][C];123.1176:[C](=[C][C][C]([C])[C])[C]([C])[C];239.1254:[C]1[C][C]([C]C2([C]([C][C]([C])[C]([C][O])C12[C])[O])[O])[O];405.3357:[C](=[C][C][C]([C])[C]1[C][C][C]2[C]3[C][C](C([C])(C([C])([C][C])[C]3[C]([C]C12[C])[O])[O])[O])[C]([C])[C] 434.33960995199993 CNP0431650 C27H46O4 81.0697:[C6H9]+;93.0692:[C7H11-2H]+;95.0853:[C7H12-H]+;97.1021:[C7H12]+H+;123.1176:[C9H16-H]+;239.1254:[C13H21O4-2H]+;405.3357:[C26H44O3]+H+ UHFFFAOYSA MRPNRJGKFQKVLM 166.5741881376889 81.0697_384.2;93.0692_407.3;95.0853_999.0;97.1021_384.2;123.1176_537.9;239.1254_415.0;405.3357_445.7 7 14 1883 1883_CNP0431650 0.7883841977094748 0.5072483677986254 InChI=1S/C27H46O4/c1-16(2)7-6-8-17(3)20-9-10-21-19-13-23(30)27(31)14-18(28)11-12-26(27,5)24(19)22(29)15-25(20,21)4/h7,17-24,28-31H,6,8-15H2,1-5H3 1044.0;1244.0;796.0;696.0;796.0;1592.0;696.0 2 81.0697:[C]1[C][C][C]([C])[C]1;93.0692:[C]1[C][C]C([C])([C])[C]1;95.0853:[C]([C][C][C][C])=[C][C];97.1021:[C]([C][C][C][C])=[C][C];123.1176:[C]([C][C][C]([C])[C])=C([C])[C];239.1254:[C]1[C][C]([C]C2([C]([C][C]([C])[C]([C][O])C12[C])[O])[O])[O];405.3357:[C]([C][C][C]([C])[C]1[C][C][C]2[C]3[C][C](C([C])(C([C])([C][C])[C]3[C]([C]C12[C])[O])[O])[O])=C([C])[C] 434.33960995199993 CNP0435076 C27H46O4 81.0697:[C6H9]+;93.0692:[C7H11-2H]+;95.0853:[C7H12-H]+;97.1021:[C7H12]+H+;123.1176:[C9H16-H]+;239.1254:[C13H21O4-2H]+;405.3357:[C26H44O3]+H+ UHFFFAOYSA VRUIMLWPEVMXGZ 166.5741881376889 81.0697_384.2;93.0692_407.3;95.0853_999.0;97.1021_384.2;123.1176_537.9;239.1254_415.0;405.3357_445.7 7 14 1883 1883_CNP0435076 0.7883841977094748 0.4575207569184363 InChI=1S/C27H46O4/c1-17(2)7-6-8-18(3)20-11-12-21-19-9-10-23(25(30)31)27(5,16-14-24(28)29)22(19)13-15-26(20,21)4/h17-23H,6-16H2,1-5H3,(H,28,29)(H,30,31) 1044.0;1244.0;1044.0;796.0;1044.0;796.0;1191.0 2 81.0697:[C]1[C][C][C]([C])[C]1;93.0692:[C]1[C][C]C([C])([C])[C]1;95.0853:[C]1[C][C]C([C])([C])[C]1;97.1021:[C]([C][C][C][C])[C][C];123.1176:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;239.1254:[C]1[C][C][C]([C][C])C([C])([C][C]C(=O)[O])[C]1C(=O)[O];405.3357:[C]([C][C][C]([C])[C]1[C][C][C]2[C]3[C][C][C](C(=O)[O])C([C])([C][C][C][O])[C]3[C][C]C12[C])[C][C] 434.339609952 CNP0157991 C27H46O4 81.0697:[C6H9]+;93.0692:[C7H11-2H]+;95.0853:[C7H11]+;97.1021:[C7H14-H]+;123.1176:[C9H15]+;239.1254:[C13H20O4-H]+;405.3357:[C26H43O3+H]+H+ UHFFFAOYSA CUKZMECJGGZUMT 150.2442461679538 81.0697_384.2;93.0692_407.3;95.0853_999.0;97.1021_384.2;123.1176_537.9;239.1254_415.0;405.3357_445.7 7 14 1883 1883_CNP0157991 0.7309325046918181 0.4302615888546678 InChI=1S/C27H46O4/c1-16(2)7-6-8-17(3)20-9-10-21-19-14-24(30)27(31)15-18(28)13-23(29)26(27,5)22(19)11-12-25(20,21)4/h7,17-24,28-31H,6,8-15H2,1-5H3 1044.0;1244.0;796.0;696.0;796.0;696.0 2 81.0697:[C]1[C][C][C]([C])[C]1;93.0692:[C]1[C][C]C([C])([C])[C]1;95.0853:[C]([C][C][C][C])=[C][C];97.1021:[C]([C][C][C][C])=[C][C];123.1176:[C]([C][C][C]([C])[C])=C([C])[C];405.3357:[C]([C][C][C]([C])[C]1[C][C][C]2[C]3[C][C](C([C])(C([C])([C]3[C][C]C12[C])[C]([C])[O])[O])[O])=C([C])[C] 434.33960995199993 CNP0128325 C27H46O4 81.0697:[C6H9]+;93.0692:[C7H11-2H]+;95.0853:[C7H12-H]+;97.1021:[C7H12]+H+;123.1176:[C9H16-H]+;405.3357:[C26H44O3]+H+ UHFFFAOYSA WHCOCCNOFIUMOT 141.29266726147682 81.0697_384.2;93.0692_407.3;95.0853_999.0;97.1021_384.2;123.1176_537.9;405.3357_445.7 6 14 1883 1883_CNP0128325 0.7632885554015637 0.4302615888546678 InChI=1S/C27H46O4/c1-16(2)7-6-8-17(3)19-9-10-20-22-21(12-13-25(19,20)4)26(5)14-11-18(28)15-27(26,31)24(30)23(22)29/h6,8,16-24,28-31H,7,9-15H2,1-5H3 1044.0;1244.0;796.0;696.0;796.0;696.0 2 81.0697:[C](=[C])[C]([C])[C][C];93.0692:[C](=[C])[C]([C])[C][C][C];95.0853:[C]([C]=[C][C][C])[C][C];97.1021:[C]([C]=[C][C][C])[C][C];123.1176:[C]([C]=[C][C]([C])[C])[C]([C])[C];405.3357:[C]([C]=[C][C]([C])[C]1[C][C][C]2[C]3[C]([C][C]C12[C])C([C])([C][C])C([C])([C]([C]3[O])[O])[O])[C]([C])[C] 434.33960995199993 CNP0428039 C27H46O4 81.0697:[C6H9]+;93.0692:[C7H11-2H]+;95.0853:[C7H12-H]+;97.1021:[C7H12]+H+;123.1176:[C9H16-H]+;405.3357:[C26H44O3]+H+ UHFFFAOYSA CQBAYOLDCHPOLB 141.29266726147682 81.0697_384.2;93.0692_407.3;95.0853_999.0;97.1021_384.2;123.1176_537.9;405.3357_445.7 6 14 1883 1883_CNP0428039 0.7632885554015637 0.4302615888546678 InChI=1S/C27H46O4/c1-16(2)7-6-8-17(3)20-9-10-21-19-14-24(30)27(31)15-18(28)13-23(29)26(27,5)22(19)11-12-25(20,21)4/h6,8,16-24,28-31H,7,9-15H2,1-5H3 1044.0;1244.0;796.0;696.0;796.0;696.0 2 81.0697:[C](=[C])[C]([C])[C][C];93.0692:[C](=[C])[C]([C])[C][C][C];95.0853:[C]([C]=[C][C][C])[C][C];97.1021:[C]([C]=[C][C][C])[C][C];123.1176:[C]([C]=[C][C]([C])[C])[C]([C])[C];405.3357:[C]([C]=[C][C]([C])[C]1[C][C][C]2[C]3[C][C](C([C])(C([C])([C]3[C][C]C12[C])[C]([C])[O])[O])[O])[C]([C])[C] 434.33960995199993 CNP0431513 C27H46O4 81.0697:[C6H9]+;93.0692:[C7H11-2H]+;95.0853:[C7H12-H]+;97.1021:[C7H12]+H+;123.1176:[C9H16-H]+;405.3357:[C26H44O3]+H+ UHFFFAOYSA MJNZDOFSKGXVJU 141.29266726147682 81.0697_384.2;93.0692_407.3;95.0853_999.0;97.1021_384.2;123.1176_537.9;405.3357_445.7 6 14 1883 1883_CNP0431513 0.7632885554015637 0.4258771907655968 InChI=1S/C27H46O4/c1-16(2)6-5-7-17(15-28)19-10-11-20-18-8-9-22-24(30)25(31)23(29)14-27(22,4)21(18)12-13-26(19,20)3/h17-25,28-31H,1,5-15H2,2-4H3 1044.0;1244.0;796.0;696.0;1044.0;696.0 2 81.0697:[C]1[C][C][C]([C])[C]1;93.0692:[C]1[C][C]C([C])([C])[C]1;95.0853:[C]([C][C][C])C(=[C])[C];97.1021:[C]([C][C][C])C(=[C])[C];123.1176:[C]([C][C][C][C][C])C(=[C])[C];405.3357:[C]([C][C][C]([C][O])[C]1[C][C][C]2[C]3[C][C][C]([C]([C][O])[O])C([C])([C])[C]3[C][C]C12[C])C(=[C])[C] 434.33960995199993 CNP0018642 C27H46O4 81.0697:[C6H9]+;93.0692:[C7H11-2H]+;95.0853:[C7H12-H]+;97.1021:[C7H12]+H+;123.1176:[C9H14]+H+;405.3357:[C26H44O3]+H+ UHFFFAOYSA HNQRMOJTAJJNGJ 139.85288430992404 81.0697_384.2;93.0692_407.3;95.0853_999.0;97.1021_384.2;123.1176_537.9;405.3357_445.7 6 14 1883 1883_CNP0018642 0.9017625135459526 0.4258771907655968 InChI=1S/C27H46O4/c1-17(2)6-5-7-18(16-28)20-8-9-21-19-10-15-27(31)24(30)23(29)12-14-26(27,4)22(19)11-13-25(20,21)3/h18-24,28-31H,1,5-16H2,2-4H3 1044.0;1244.0;796.0;696.0;1044.0;696.0 2 81.0697:[C]1[C][C][C]([C])[C]1;93.0692:[C]1[C][C]C([C])([C])[C]1;95.0853:[C]([C][C][C])C(=[C])[C];97.1021:[C]([C][C][C])C(=[C])[C];123.1176:[C]([C][C][C][C][C])C(=[C])[C];405.3357:[C]([C][C][C]([C][O])[C]1[C][C][C]2[C]3[C][C]C([C][O])(C([C])([C][C])[C]3[C][C]C12[C])[O])C(=[C])[C] 434.33960995199993 CNP0018643 C27H46O4 81.0697:[C6H9]+;93.0692:[C7H11-2H]+;95.0853:[C7H12-H]+;97.1021:[C7H12]+H+;123.1176:[C9H14]+H+;405.3357:[C26H44O3]+H+ UHFFFAOYSA MCRKOLHFMSSLCG 139.85288430992404 81.0697_384.2;93.0692_407.3;95.0853_999.0;97.1021_384.2;123.1176_537.9;405.3357_445.7 6 14 1883 1883_CNP0018643 0.9017625135459526 0.4192132323754343 InChI=1S/C27H46O4/c1-16(2)5-8-23(29)17(3)20-6-7-21-19-13-24-27(30)14-18(28)9-12-26(27,15-31-24)22(19)10-11-25(20,21)4/h16-24,28-30H,5-15H2,1-4H3 808.0;1244.0;1044.0;1144.0;1044.0;696.0 2 81.0697:[C]([C][C]([C])[C])[C];93.0692:[C]1[C][C]C([C])([C])[C]1;95.0853:[C]1[C][C]C([C])([C])[C]1;97.1021:[C]1[C][C]C([C])([C])[C]1;123.1176:[C]1[C][C]([C][C])C([C])([C])[C]1;405.3357:[C]1[C][C]([C]([C])[C]([C][C][C]([C])[C])[O])C2([C])[C][C][C]3[C]([C][C]4C([C])(C3([C][C])[C]O4)[O])[C]12 434.33960995199993 CNP0428185 C27H46O4 81.0697:[C6H10-H]+;93.0692:[C7H11-2H]+;95.0853:[C7H11]+;97.1021:[C7H11+H]+H+;123.1176:[C9H15]+;405.3357:[C26H44O3]+H+ UHFFFAOYSA CZJSSWZFNKTXGS 137.66452150958213 81.0697_384.2;93.0692_407.3;95.0853_999.0;97.1021_384.2;123.1176_537.9;405.3357_445.7 6 14 1883 1883_CNP0428185 0.5618041173778863 0.4145502154606519 InChI=1S/C27H46O4/c1-17(7-6-12-24(2,3)30)20-8-9-21-19-15-23(29)27(31)16-18(28)10-14-26(27,5)22(19)11-13-25(20,21)4/h17-18,20,22-23,28-31H,6-16H2,1-5H3 908.0;1408.0;1244.0;1044.0;1156.0;696.0 2 81.0697:[C][C][C][C]([C])[C];93.0692:[C]1[C][C]C([C])([C])[C]1;95.0853:[C]([C])[C]([C])[C][C][C];97.1021:[C]([C])[C]([C])[C][C][C];123.1176:[C]([C][C][C]([C])[C])[C]([C])[C];405.3357:[C]([C][C]C([C])([C])[O])[C]([C])[C]1[C][C]C2=C3[C][C](C([C])(C([C])([C][C])[C]3[C][C]C12[C])[O])[O] 434.33960995199993 CNP0126455 C27H46O4 81.0697:[C6H11-2H]+;93.0692:[C7H10-H]+;95.0853:[C7H13-2H]+;97.1021:[C7H13]+;123.1176:[C9H16-H]+;405.3357:[C26H44O3]+H+ UHFFFAOYSA CMHZEZSZYMDGID 136.13324352790403 81.0697_384.2;93.0692_407.3;95.0853_999.0;97.1021_384.2;123.1176_537.9;405.3357_445.7 6 14 1883 1883_CNP0126455 0.5374455062732895 0.4098739569658734 InChI=1S/C27H46O4/c1-15(14-28)5-8-23-16(2)25-24(31-23)12-20-18-7-6-17-11-21(29)22(30)13-27(17,4)19(18)9-10-26(20,25)3/h15-25,28-30H,5-14H2,1-4H3 1168.0;1504.0;1256.0;1056.0;1392.0;696.0 2 81.0697:[C]([C][C]([C])[C])[C];93.0692:[C]1[C][C][C]C1([C])[C];95.0853:[C]([C][C][C])[C][C][C];97.1021:[C]([C][C][C])[C][C][C];123.1176:[C]1[C][C]([C])[C]([C])[C]([C])[C]1;405.3357:[C]1[C][C]([C])C([C])([C][C][O])[C]2[C][C]C3([C])[C]([C][C]4[C]3[C]([C])[C]([C][C][C]([C])[C][O])O4)[C]12 434.339609952 CNP0075095 C27H46O4 81.0697:[C6H10-H]+;93.0692:[C7H10-H]+;95.0853:[C7H13-2H]+;97.1021:[C7H13]+;123.1176:[C9H14]+H+;405.3357:[C26H44O3]+H+ UHFFFAOYSA SVWCNSPVVPYDOJ 134.59761717257402 81.0697_384.2;93.0692_407.3;95.0853_999.0;97.1021_384.2;123.1176_537.9;405.3357_445.7 6 14 1883 1883_CNP0075095 0.649456626409896 0.4097605339788581 InChI=1S/C27H46O4/c1-15(14-28)5-8-22-16(2)25-23(31-22)13-21-19-7-6-17-11-18(29)12-24(30)27(17,4)20(19)9-10-26(21,25)3/h15-25,28-30H,5-14H2,1-4H3 1168.0;1504.0;1256.0;1056.0;1404.0;696.0 2 81.0697:[C]([C][C]([C])[C])[C];93.0692:[C]1[C][C][C]C1([C])[C];95.0853:[C]([C][C][C])[C][C][C];97.1021:[C]([C][C][C])[C][C][C];123.1176:[C]([C])[C]1[C][C][C]C1([C])[C];405.3357:[C]1[C][C]([C])C([C])([C]2[C][C]C3([C])[C]([C][C]4[C]3[C]([C])[C]([C][C][C]([C])[C][O])O4)[C]12)[C]([C])[O] 434.339609952 CNP0290442 C27H46O4 81.0697:[C6H10-H]+;93.0692:[C7H10-H]+;95.0853:[C7H13-2H]+;97.1021:[C7H13]+;123.1176:[C9H14]+H+;405.3357:[C26H44O3]+H+ UHFFFAOYSA MDURQBXEJWFCKW 134.5603704445851 81.0697_384.2;93.0692_407.3;95.0853_999.0;97.1021_384.2;123.1176_537.9;405.3357_445.7 6 14 1883 1883_CNP0290442 0.623949711669543 0.3998198262209301 InChI=1S/C27H46O4/c1-17(2)7-6-8-18(3)21-9-10-22(25(21,4)13-14-28)20-15-23-27(31-23)16-19(29)11-12-26(27,5)24(20)30/h17-23,28-29H,6-16H2,1-5H3 1244.0;1244.0;796.0;1244.0;696.0 2 81.0697:[C]([C])[C]([C])[C][C];95.0853:[C]([C])[C]([C])[C][C][C];97.1021:[C]([C][C][C][C])[C][C];123.1176:[C]([C][C][C]([C])[C][C])[C][C];405.3357:[C]([C][C][C]([C])[C]1[C][C][C]([C]2[C][C]3C([C])(C([C])([C][C])C2=O)O3)C1([C])[C][C][O])[C]([C])[C] 434.33960995199993 CNP0103561 C27H46O4 81.0697:[C6H11-2H]+;95.0853:[C7H13-2H]+;97.1021:[C7H14-H]+;123.1176:[C9H17-2H]+;405.3357:[C26H44O3]+H+ UHFFFAOYSA QKTFOALELBKRRS 131.29596304692888 81.0697_384.2;95.0853_999.0;97.1021_384.2;123.1176_537.9;405.3357_445.7 5 14 1883 1883_CNP0103561 0.45861237402717686 0.358725763717092 InChI=1S/C27H46O4/c1-15(2)6-9-22(29)16(3)25-23(30)14-21-19-8-7-17-12-18(28)13-24(31)27(17,5)20(19)10-11-26(21,25)4/h7,15-16,18-25,28-31H,6,8-14H2,1-5H3 808.0;1056.0;696.0 2 81.0697:[C]([C][C]([C])[C])[C];123.1176:[C]([C][C]([C])[C])[C][C]([C])[C];405.3357:[C]1[C]=C([C])C([C])([C]2[C][C]C3([C])[C]([C][C]([C]3[C]([C])[C]([C][C][C]([C])[C])[O])[O])[C]12)[C]([C])[O] 434.33960995199993 CNP0105362 C27H46O4 81.0697:[C6H10-H]+;123.1176:[C9H15]+;405.3357:[C26H44O3]+H+ UHFFFAOYSA KPXZHYLGRFOLAD 117.8011732488594 81.0697_384.2;123.1176_537.9;405.3357_445.7 3 14 1883 1883_CNP0105362 0.5229344012296461 1.0 InChI=1S/C28H48O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-27(31)25(29)23(2)26(30)28(24)32/h29,32H,3-22H2,1-2H3 1408.0;1044.0;1408.0;708.0;448.0;796.0 2 95.086:[C]([C])[C][C][C][C][C];97.0658:[C]([C])[C][C][C]=[C][O];109.101:[C]([C])[C][C][C][C][C][C];149.022:C1([C])=[C]C(C([C])=C(C1=O)[O])=O;197.0786:[C]([C])[C]C=1C(C(=C([C])C(C1[O])=O)[O])=O;419.3491:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]C(C(C(=[C][C])[O])=O)=[C][O] 448.355260016 CNP0276130 C28H48O4 95.086:[C7H12-H]+;97.0658:[C6H9O]+;109.101:[C8H14-H]+;149.022:[C8H5O3]+;197.0786:[C10H11O4+H]+H+;419.3491:[C27H48O3-H]+ UHFFFAOYSA QGQMCLKYJMHDEZ 191.4435107881286 95.086_562.8;97.0658_576.9;109.101_633.2;149.022_633.2;197.0786_619.1;419.3491_591.0 6 10 1888 1888_CNP0276130 0.6734909040701038 1.0 InChI=1S/C28H48O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-27(30)25(29)23-26(32-2)28(24)31/h23,30H,3-22H2,1-2H3 1408.0;1044.0;1408.0;708.0;448.0;796.0 2 95.086:[C]([C])[C][C][C][C][C];97.0658:[C]([C])[C][C][C]=[C][O];109.101:[C]([C])[C][C][C][C][C][C];149.022:[C]([C])C1=C(C([C]=[C]C1=O)=O)[O];197.0786:[C]([C])[C]C1=C(C([C]=C(C1=O)O[C])=O)[O];419.3491:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]C(=[C][O])C(C(=[C])O[C])=O 448.355260016 CNP0317656 C28H48O4 95.086:[C7H12-H]+;97.0658:[C6H9O]+;109.101:[C8H14-H]+;149.022:[C8H5O3]+;197.0786:[C10H11O4+H]+H+;419.3491:[C27H48O3-H]+ UHFFFAOYSA DSAUDXYPTFRGAG 191.4435107881286 95.086_562.8;97.0658_576.9;109.101_633.2;149.022_633.2;197.0786_619.1;419.3491_591.0 6 10 1888 1888_CNP0317656 0.6526778297064948 0.9398303965577858 InChI=1S/C24H44N6O2/c1-2-3-4-5-6-7-8-9-10-14-20-22(21-15-13-17-30(21)24(25)29-20)23(31)32-18-12-11-16-27-19-28-26/h19-20H,2-18,26H2,1H3,(H2,25,29)(H,27,28) 1201.0;623.0;1201.0;405.0 2 95.086:[C]([C])[C][C][C][C][C];97.0658:[C]([C][C]N=[C][N])[C];109.101:[C]([C])[C][C][C][C][C][C];419.3491:[C]([C])[C][C][C][C][C][C][C][C][C][C]1C(=C2[C][C][C]N2C(=[N])[N]1)C(=O)O[C][C][C][C]N=[C] 448.352574648 CNP0053443 C24H44N6O2 95.086:[C7H13-2H]+;97.0658:[C5H10N2-H]+;109.101:[C8H15-2H]+;419.3491:[C24H41N4O2+H]+H+ UHFFFAOYSA XOIOXNHDDFEMFF 179.92443066242166 95.086_562.8;97.0658_576.9;109.101_633.2;419.3491_591.0 4 10 1888 1888_CNP0053443 0.5808480148417972 0.9346671828376988 InChI=1S/C28H48O4/c1-17(2)18(3)7-8-19(4)21-9-10-22-23-15-24(30)28(32)16-20(29)11-12-26(28,6)27(23,31)14-13-25(21,22)5/h15,17-22,24,29-32H,7-14,16H2,1-6H3 1044.0;1392.0;1244.0;1044.0;1044.0;696.0 2 95.086:[C]1[C][C]C([C])([C])[C]1;97.0658:[C]([C])[C][C]=[C][C][O];107.0863:[C]1[C][C]([C][C])[C]([C])[C]1;109.101:[C]1[C][C]([C][C])[C]([C])[C]1;197.0786:[C]1[C][C]([C]C2([C]([C]=[C][C]([C]12)[O])[O])[O])[O];419.3491:[C]([C][C]([C])[C]([C])[C])[C]([C])[C]1[C][C][C]2C3=[C][C](C([C])(C([C])([C][C])C3([C][C]C12[C])[O])[O])[O] 448.35526001599993 CNP0282445 C28H48O4 95.086:[C7H11]+;97.0658:[C6H8O]+H+;107.0863:[C8H13-2H]+;109.101:[C8H13]+;197.0786:[C10H13O4]+;419.3491:[C27H46O3]+H+ UHFFFAOYSA QWCYSANJUWXUHR 178.93596690089873 95.086_562.8;97.0658_576.9;107.0863_999.0;109.101_633.2;197.0786_619.1;419.3491_591.0 6 10 1888 1888_CNP0282445 0.9287734083553872 0.9336832538667016 InChI=1S/C28H48O4/c1-16(2)17(3)7-8-18(4)20-9-10-21-23-22(12-13-26(20,21)5)27(6)14-11-19(29)15-28(27,32)24(23)25(30)31/h16-24,29,32H,7-15H2,1-6H3,(H,30,31) 1044.0;1492.0;1244.0;1044.0;1044.0;696.0 2 95.086:[C]1[C][C]C([C])([C])[C]1;97.0658:[C]([C])[C]([C])[C]([C])[O];107.0863:[C]1[C][C]([C][C])[C]([C])[C]1;109.101:[C]1[C][C]([C][C])[C]([C])[C]1;197.0786:[C]1[C][C]([C]C2([C]([C][C][C]12)C(=O)[O])[O])[O];419.3491:[C]([C][C]([C])[C]([C])[C])[C]([C])[C]1[C][C][C]2[C]3[C]([C][C]C12[C])C([C])([C][C])C([C])([C]3C(=O)[O])[O] 448.35526001599993 CNP0429152 C28H48O4 95.086:[C7H11]+;97.0658:[C6H10O-H]+;107.0863:[C8H13-2H]+;109.101:[C8H13]+;197.0786:[C10H13O4]+;419.3491:[C27H46O3]+H+ UHFFFAOYSA GLARPZNWSVPJQX 178.74760008432492 95.086_562.8;97.0658_576.9;107.0863_999.0;109.101_633.2;197.0786_619.1;419.3491_591.0 6 10 1888 1888_CNP0429152 0.788447911876353 0.9292823247954574 InChI=1S/C28H48O4/c1-16(2)17(3)7-8-18(4)21-9-10-22-20-14-25(31)28(32)15-19(29)13-24(30)27(28,6)23(20)11-12-26(21,22)5/h17-25,29-32H,1,7-15H2,2-6H3 1044.0;1492.0;1244.0;796.0;1244.0;696.0 2 95.086:[C]1[C][C]C([C])([C])[C]1;97.0658:[C]([C])[C]([C])[C]([C])[O];107.0863:[C]1[C][C]([C][C])[C]([C])[C]1;109.101:[C]([C][C]([C])[C]=[C])[C][C];197.0786:[C]1([C][C]([C]2[C][C][C][C](C2([C]1)[O])[O])[O])[O];419.3491:[C]([C][C]([C])C(=[C])[C])[C]([C])[C]1[C][C][C]2[C]3[C][C](C([C])(C([C])([C]3[C][C]C12[C])[C]([C])[O])[O])[O] 448.35526001599993 CNP0018469 C28H48O4 95.086:[C7H11]+;97.0658:[C6H10O-H]+;107.0863:[C8H13-2H]+;109.101:[C8H14-H]+;197.0786:[C10H15O4-2H]+;419.3491:[C27H46O3]+H+ UHFFFAOYSA ZFOHABSAPGXGJH 177.90507077219638 95.086_562.8;97.0658_576.9;107.0863_999.0;109.101_633.2;197.0786_619.1;419.3491_591.0 6 10 1888 1888_CNP0018469 0.9846975675846159 0.9292823247954574 InChI=1S/C28H48O4/c1-16(2)17(3)7-8-18(4)21-9-10-22-20-14-25(31)28(32)15-19(29)13-24(30)27(28,6)23(20)11-12-26(21,22)5/h16,18-25,29-32H,3,7-15H2,1-2,4-6H3 1044.0;1492.0;1244.0;796.0;1244.0;696.0 2 95.086:[C]([C][C]=[C])[C]([C])[C];97.0658:[C]([C])[C]([C])[C]([C])[O];107.0863:[C]1[C][C]([C][C])[C]([C])[C]1;109.101:[C]([C]C(=[C])[C][C])[C][C];197.0786:[C]1([C][C]([C]2[C][C][C][C](C2([C]1)[O])[O])[O])[O];419.3491:[C]([C]C(=[C])[C]([C])[C])[C]([C])[C]1[C][C][C]2[C]3[C][C](C([C])(C([C])([C]3[C][C]C12[C])[C]([C])[O])[O])[O] 448.35526001599993 CNP0189076 C28H48O4 95.086:[C7H11]+;97.0658:[C6H10O-H]+;107.0863:[C8H13-2H]+;109.101:[C8H14-H]+;197.0786:[C10H15O4-2H]+;419.3491:[C27H46O3]+H+ UHFFFAOYSA CXPIFTPKWGXGCI 177.90507077219638 95.086_562.8;97.0658_576.9;107.0863_999.0;109.101_633.2;197.0786_619.1;419.3491_591.0 6 10 1888 1888_CNP0189076 0.9846975675846159 0.9292823247954574 InChI=1S/C28H48O4/c1-16(2)17(3)7-8-18(4)20-9-10-21-23-22(12-13-26(20,21)5)27(6)14-11-19(29)15-28(27,32)25(31)24(23)30/h16,18-25,29-32H,3,7-15H2,1-2,4-6H3 1044.0;1492.0;1244.0;796.0;1244.0;696.0 2 95.086:[C]([C][C]=[C])[C]([C])[C];97.0658:[C]([C])[C]([C])[C]([C])[O];107.0863:[C]1[C][C]([C][C])[C]([C])[C]1;109.101:[C]([C]C(=[C])[C][C])[C][C];197.0786:[C]1[C][C]([C]C2([C]([C]([C][C][C]12)[O])[O])[O])[O];419.3491:[C]([C]C(=[C])[C]([C])[C])[C]([C])[C]1[C][C][C]2[C]3[C]([C][C]C12[C])C([C])([C][C])C([C])([C]([C]3[O])[O])[O] 448.35526001599993 CNP0356558 C28H48O4 95.086:[C7H11]+;97.0658:[C6H10O-H]+;107.0863:[C8H13-2H]+;109.101:[C8H14-H]+;197.0786:[C10H15O4-2H]+;419.3491:[C27H46O3]+H+ UHFFFAOYSA CSEIKYIGVBFUKD 177.90507077219638 95.086_562.8;97.0658_576.9;107.0863_999.0;109.101_633.2;197.0786_619.1;419.3491_591.0 6 10 1888 1888_CNP0356558 0.9846975675846159 0.8854237096288337 InChI=1S/C28H48O4/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-15-23(5)16-17-25-27(32-24(6)29)19-18-26(30)28(25)31/h18-23,30-31H,7-17H2,1-6H3 1672.0;1572.0;1672.0;708.0;448.0;1191.0 2 95.086:[C]([C])[C]([C])[C][C][c];97.0658:[C]([C][C][C])[c][c][O];109.101:[C][C][C][C]([C])[C][C][c];149.022:[c]1[c][c]c([c]c1OC([C])=O)[O];197.0786:[C]([C])c1c([c][c]c(c1[O])[O])OC([C])=O;419.3491:[C]([C][C][C]([C])[C][C][C][C]([C])[C][C][C][C]([C])[C][C]c1c([c][c]c(c1[O])[O])O[C][C])[C][C] 448.355260016 CNP0078158 C28H48O4 95.086:[C7H12-H]+;97.0658:[C6H9O]+;109.101:[C8H14-H]+;149.022:[C8H5O3]+;197.0786:[C10H11O4+H]+H+;419.3491:[C27H45O3+H]+H+ UHFFFAOYSA QUMFQHZIHBPZFC 169.50862350639247 95.086_562.8;97.0658_576.9;109.101_633.2;149.022_633.2;197.0786_619.1;419.3491_591.0 6 10 1888 1888_CNP0078158 0.5345809925085732 0.8220755053186479 InChI=1S/C28H48O4/c1-16(18(3)15-29)6-7-17(2)22-14-25(32)26-20-13-24(31)23-12-19(30)8-10-27(23,4)21(20)9-11-28(22,26)5/h17-26,29-32H,1,6-15H2,2-5H3 708.0;796.0;1244.0;796.0;696.0 2 95.086:[C][C]C(=[C])[C]([C])[C];97.0658:[C][C]C(=[C])[C][C][O];107.0863:[C]([C][C]=[C])[C]([C])[C][C];109.101:[C]([C]C(=[C])[C][C])[C][C];419.3491:[C]([C]C(=[C])[C]([C])[C][O])[C]([C])[C]1[C][C]([C]2[C]3[C][C]([C]([C])C([C])([C][C])[C]3[C][C]C12[C])[O])[O] 448.35526001599993 CNP0144826 C28H48O4 95.086:[C7H11]+;97.0658:[C6H10O-H]+;107.0863:[C8H13-2H]+;109.101:[C8H14-H]+;419.3491:[C27H46O3]+H+ UHFFFAOYSA KZKDLDINCJUKQF 157.38102087112685 95.086_562.8;97.0658_576.9;107.0863_999.0;109.101_633.2;419.3491_591.0 5 10 1888 1888_CNP0144826 0.9368181906285223 0.8220755053186479 InChI=1S/C28H48O4/c1-16(18(3)15-29)6-7-17(2)22-14-25(32)26-20-13-24(31)23-12-19(30)8-10-27(23,4)21(20)9-11-28(22,26)5/h6-7,16-26,29-32H,8-15H2,1-5H3 708.0;796.0;1244.0;796.0;696.0 2 95.086:[C]=[C][C]([C])[C]([C])[C];97.0658:[C]=[C][C][C]([C])[C][O];107.0863:[C](=[C][C][C])[C]([C])[C][C];109.101:[C](=[C][C]([C])[C][C])[C][C];419.3491:[C](=[C][C]([C])[C]([C])[C][O])[C]([C])[C]1[C][C]([C]2[C]3[C][C]([C]([C])C([C])([C][C])[C]3[C][C]C12[C])[O])[O] 448.35526001599993 CNP0252176 C28H48O4 95.086:[C7H11]+;97.0658:[C6H10O-H]+;107.0863:[C8H13-2H]+;109.101:[C8H14-H]+;419.3491:[C27H46O3]+H+ UHFFFAOYSA DUCRVTKCYSCQLO 157.38102087112685 95.086_562.8;97.0658_576.9;107.0863_999.0;109.101_633.2;419.3491_591.0 5 10 1888 1888_CNP0252176 0.976180742088353 0.8158225003822938 InChI=1S/C28H48O4/c1-17(7-8-18(2)25(3,4)31)21-9-10-22-20-15-24(30)28(32)16-19(29)11-14-27(28,6)23(20)12-13-26(21,22)5/h7-8,17-24,29-32H,9-16H2,1-6H3 708.0;796.0;1244.0;1044.0;696.0 2 95.086:[C](=[C])[C]([C])[C]([C])[C];97.0658:[C](=[C])[C]C([C])([C])[O];107.0863:[C]1[C][C]([C][C])[C]([C])[C]1;109.101:[C]1[C][C]([C][C])[C]([C])[C]1;419.3491:[C](=[C][C]([C])[C]1[C][C][C]2[C]3[C][C](C([C])(C([C])([C][C])[C]3[C][C]C12[C])[O])[O])[C]([C])C([C])([C])[O] 448.35526001599993 CNP0307592 C28H48O4 95.086:[C7H11]+;97.0658:[C6H10O-H]+;107.0863:[C8H13-2H]+;109.101:[C8H13]+;419.3491:[C27H46O3]+H+ UHFFFAOYSA MDEALKHTZSTUGC 156.1839236531357 95.086_562.8;97.0658_576.9;107.0863_999.0;109.101_633.2;419.3491_591.0 5 10 1888 1888_CNP0307592 1.0 0.8132880270685765 InChI=1S/C28H48O4/c1-17(7-6-8-18(2)26(31)32-5)21-9-10-22-25-23(12-14-28(21,22)4)27(3)13-11-20(29)15-19(27)16-24(25)30/h17-25,29-30H,6-16H2,1-5H3 1044.0;708.0;1156.0;1044.0;696.0 2 95.086:[C]1[C][C]C([C])([C])[C]1;97.0658:[C][C][C][C]([C])[C]=O;107.0863:[C]1[C][C][C][C]([C])[C]1[C];109.101:[C]1[C][C]([C][C])[C]([C])[C]1;419.3491:[C]([C][C][C]([C])C(=O)O[C])[C]([C])[C]1[C][C][C]2[C]3[C]([C][C]C12[C])C([C])([C][C])[C]([C])[C][C]3[O] 448.35526001599993 CNP0276987 C28H48O4 95.086:[C7H11]+;97.0658:[C6H9O]+;107.0863:[C8H12-H]+;109.101:[C8H13]+;419.3491:[C27H46O3]+H+ UHFFFAOYSA MLFCVGMJWKXAOJ 155.69871518395885 95.086_562.8;97.0658_576.9;107.0863_999.0;109.101_633.2;419.3491_591.0 5 10 1888 1888_CNP0276987 0.7579425570177978 0.8112810062730682 InChI=1S/C28H48O4/c1-17(2)28(32,16-29)13-8-18(3)21-6-7-22-25-23(10-12-27(21,22)5)26(4)11-9-20(30)14-19(26)15-24(25)31/h15,17-18,20-25,29-32H,6-14,16H2,1-5H3 1044.0;896.0;1056.0;1044.0;696.0 2 95.086:[C]1[C][C]C([C])([C])[C]1;97.0658:[C]([C])[C]([C]([C])[C])[O];107.0863:[C]1[C][C][C]C(=[C])[C]1[C];109.101:[C]1[C][C]([C][C])[C]([C])[C]1;419.3491:[C]1[C][C]([C]([C])[C][C]C([C][O])([C]([C])[C])[O])C2([C])[C][C][C]3[C]([C]12)[C]([C]=C([C])C3([C])[C][C])[O] 448.355260016 CNP0116860 C28H48O4 95.086:[C7H11]+;97.0658:[C6H11O-2H]+;107.0863:[C8H10]+H+;109.101:[C8H13]+;419.3491:[C27H46O3]+H+ UHFFFAOYSA IOUFZQNFNWOOHO 155.31448407664195 95.086_562.8;97.0658_576.9;107.0863_999.0;109.101_633.2;419.3491_591.0 5 10 1888 1888_CNP0116860 0.8850413801840606 0.8110458450078533 InChI=1S/C28H48O4/c1-17(25(31)15-19(16-29)26(2,3)32)22-8-9-23-21-7-6-18-14-20(30)10-12-27(18,4)24(21)11-13-28(22,23)5/h6,17,19-25,29-32H,7-16H2,1-5H3 1044.0;908.0;1056.0;1044.0;696.0 2 95.086:[C]1[C][C]C([C])([C])[C]1;97.0658:[C]([C])([C])C([C])([C])[O];107.0863:[C]1[C][C][C]C(=[C])[C]1[C];109.101:[C]1[C][C]C([C])([C][C])[C]1;419.3491:[C]1[C]=C([C])C([C])([C][C])[C]2[C][C]C3([C])[C]([C][C][C]3[C]12)[C]([C])[C]([C][C]([C][O])C([C])([C])[O])[O] 448.35526001599993 CNP0427428 C28H48O4 95.086:[C7H11]+;97.0658:[C6H11O-2H]+;107.0863:[C8H10]+H+;109.101:[C8H13]+;419.3491:[C27H46O3]+H+ UHFFFAOYSA BFMCGCIIJRFLCV 155.26946397842784 95.086_562.8;97.0658_576.9;107.0863_999.0;109.101_633.2;419.3491_591.0 5 10 1888 1888_CNP0427428 0.936004947868289 0.8106307485897172 InChI=1S/C28H48O4/c1-17(2)18(3)7-8-19(4)22-9-10-23(27(22,5)13-14-29)21-16-25(31)24-15-20(30)11-12-28(24,6)26(21)32/h7-8,17-25,29-31H,9-16H2,1-6H3 1044.0;1044.0;1244.0;796.0;696.0 2 95.086:[C](=[C])[C]([C])[C][C][C];97.0658:[C]1[C][C]([C][C][C]1)[O];107.0863:[C](=[C][C][C])[C]([C])[C][C];109.101:[C](=[C][C]([C])[C][C])[C][C];419.3491:[C](=[C][C]([C])[C]([C])[C])[C]([C])[C]1[C][C][C]([C]2[C][C]([C]([C])C([C])([C][C])C2=O)[O])C1([C])[C][C][O] 448.35526001599993 CNP0431583 C28H48O4 95.086:[C7H11]+;97.0658:[C6H9O]+;107.0863:[C8H13-2H]+;109.101:[C8H14-H]+;419.3491:[C27H46O3]+H+ UHFFFAOYSA MNYMBHVNPKVRGI 155.1899964628243 95.086_562.8;97.0658_576.9;107.0863_999.0;109.101_633.2;419.3491_591.0 5 10 1888 1888_CNP0431583 0.849704171536372 0.8091532721027443 InChI=1S/C28H48O4/c1-17(2)18(3)6-7-19(4)21-8-9-22-23-15-25(31)24-14-20(30)10-11-27(24,16-29)28(23,32)13-12-26(21,22)5/h17,19-25,29-32H,3,6-16H2,1-2,4-5H3 1044.0;1144.0;1244.0;796.0;696.0 2 95.086:[C]([C][C]=[C])[C]([C])[C];97.0658:[C]1[C][C]([C][C][C]1)[O];107.0863:[C]1[C][C]([C][C])[C]([C])[C]1;109.101:[C]([C]C(=[C])[C][C])[C][C];419.3491:[C]([C]C(=[C])[C]([C])[C])[C]([C])[C]1[C][C][C]2[C]3[C][C]([C]([C])C([C][C])([C][O])C3([C][C]C12[C])[O])[O] 448.35526001599993 CNP0018049 C28H48O4 95.086:[C7H11]+;97.0658:[C6H7O+H]+H+;107.0863:[C8H13-2H]+;109.101:[C8H14-H]+;419.3491:[C27H46O3]+H+ UHFFFAOYSA IXRQKODUBYDRKP 154.9071431770513 95.086_562.8;97.0658_576.9;107.0863_999.0;109.101_633.2;419.3491_591.0 5 10 1888 1888_CNP0018049 0.9475815902660428 0.8052064384108779 InChI=1S/C28H48O4/c1-16(2)17(3)7-8-18(4)21-9-10-22-20-13-24(31)28(32)14-19(29)11-12-27(28,6)25(20)23(30)15-26(21,22)5/h7-8,16-25,29-32H,9-15H2,1-6H3 1044.0;1492.0;1244.0;796.0;696.0 2 95.086:[C](=[C])[C]([C])[C][C][C];97.0658:[C]([C])([C][C]([C])[C])[O];107.0863:[C]1[C][C]([C][C])[C]([C])[C]1;109.101:[C](=[C][C]([C])[C][C])[C][C];419.3491:[C](=[C][C]([C])[C]([C])[C])[C]([C])[C]1[C][C][C]2[C]3[C][C](C([C])(C([C])([C][C])[C]3[C]([C]C12[C])[O])[O])[O] 448.35526001599993 CNP0199361 C28H48O4 95.086:[C7H11]+;97.0658:[C6H10O-H]+;107.0863:[C8H13-2H]+;109.101:[C8H14-H]+;419.3491:[C27H46O3]+H+ UHFFFAOYSA JFXQCZQLWKZLTI 154.15154747858352 95.086_562.8;97.0658_576.9;107.0863_999.0;109.101_633.2;419.3491_591.0 5 10 1888 1888_CNP0199361 0.9936778107565915 0.8052064384108779 InChI=1S/C28H48O4/c1-17(2)18(3)6-7-19(4)22-8-9-23-21-14-25(31)28(32)15-20(30)10-13-27(28,16-29)24(21)11-12-26(22,23)5/h17,19-25,29-32H,3,6-16H2,1-2,4-5H3 1044.0;1492.0;1244.0;796.0;696.0 2 95.086:[C]([C][C]=[C])[C]([C])[C];97.0658:[C]([C])[C]([C][O])[C][C];107.0863:[C]1[C][C]([C][C])[C]([C])[C]1;109.101:[C]([C]C(=[C])[C][C])[C][C];419.3491:[C]([C]C(=[C])[C]([C])[C])[C]([C])[C]1[C][C][C]2[C]3[C][C](C([C])(C([C][C])([C][O])[C]3[C][C]C12[C])[O])[O] 448.355260016 CNP0394537 C28H48O4 95.086:[C7H11]+;97.0658:[C6H10O-H]+;107.0863:[C8H13-2H]+;109.101:[C8H14-H]+;419.3491:[C27H46O3]+H+ UHFFFAOYSA YHXSSRWVHUDCDJ 154.15154747858352 95.086_562.8;97.0658_576.9;107.0863_999.0;109.101_633.2;419.3491_591.0 5 10 1888 1888_CNP0394537 0.9474541972258921 0.8052064384108779 InChI=1S/C28H48O4/c1-16(2)17(3)7-8-18(4)21-9-10-22-20-13-24(31)28(32)14-19(29)11-12-27(28,6)25(20)23(30)15-26(21,22)5/h16,18-25,29-32H,3,7-15H2,1-2,4-6H3 1044.0;1492.0;1244.0;796.0;696.0 2 95.086:[C]([C][C]=[C])[C]([C])[C];97.0658:[C]([C])([C][C]([C])[C])[O];107.0863:[C]1[C][C]([C][C])[C]([C])[C]1;109.101:[C]([C]C(=[C])[C][C])[C][C];419.3491:[C]([C]C(=[C])[C]([C])[C])[C]([C])[C]1[C][C][C]2[C]3[C][C](C([C])(C([C])([C][C])[C]3[C]([C]C12[C])[O])[O])[O] 448.35526001599993 CNP0427984 C28H48O4 95.086:[C7H11]+;97.0658:[C6H10O-H]+;107.0863:[C8H13-2H]+;109.101:[C8H14-H]+;419.3491:[C27H46O3]+H+ UHFFFAOYSA CMFURINKGNDZMC 154.15154747858352 95.086_562.8;97.0658_576.9;107.0863_999.0;109.101_633.2;419.3491_591.0 5 10 1888 1888_CNP0427984 0.9474541972258921 0.804377743653363 InChI=1S/C28H48O4/c1-15(2)16(3)25(31)26(32)17(4)20-7-8-21-19-14-24(30)23-13-18(29)9-11-28(23,6)22(19)10-12-27(20,21)5/h15-23,25-26,29,31-32H,7-14H2,1-6H3 1044.0;1044.0;1244.0;1044.0;696.0 2 95.086:[C]1[C][C]C([C])([C])[C]1;97.0658:[C]1[C][C]([C][C][C]1)[O];107.0863:[C]1[C][C]C([C])([C][C])[C]1;109.101:[C]1[C][C]C([C])([C][C])[C]1;419.3491:[C]1[C][C]([C]([C])[C]([C]([C]([C])[C]([C])[C])[O])[O])C2([C])[C][C][C]3[C]([C]C([C]([C])C3([C])[C][C])=O)[C]12 448.35526001599993 CNP0204072 C28H48O4 95.086:[C7H11]+;97.0658:[C6H9O]+;107.0863:[C8H13-2H]+;109.101:[C8H13]+;419.3491:[C27H46O3]+H+ UHFFFAOYSA SBSXXCCMIWEPEE 153.99289924483315 95.086_562.8;97.0658_576.9;107.0863_999.0;109.101_633.2;419.3491_591.0 5 10 1888 1888_CNP0204072 0.7575092656997917 0.8025720614334301 InChI=1S/C28H48O4/c1-16(2)17(3)7-8-18(4)21-9-10-22-20-13-25(31)28(32)15-19(29)11-12-26(28,5)23(20)14-24(30)27(21,22)6/h17-25,29-32H,1,7-15H2,2-6H3 1244.0;1492.0;1244.0;796.0;696.0 2 95.086:[C]([C])[C]([C])[C][C][C];97.0658:[C]([C][C][O])[C]([C])[C];107.0863:[C]1[C][C]([C][C])[C]([C])[C]1;109.101:[C]([C][C]([C])[C]=[C])[C][C];419.3491:[C]([C][C]([C])C(=[C])[C])[C]([C])[C]1[C][C][C]2[C]3[C][C](C([C])(C([C])([C][C])[C]3[C][C](C12[C])[O])[O])[O] 448.35526001599993 CNP0330250 C28H48O4 95.086:[C7H13-2H]+;97.0658:[C6H10O-H]+;107.0863:[C8H13-2H]+;109.101:[C8H14-H]+;419.3491:[C27H46O3]+H+ UHFFFAOYSA QPSIXZTWWLBRTC 153.6472131012815 95.086_562.8;97.0658_576.9;107.0863_999.0;109.101_633.2;419.3491_591.0 5 10 1888 1888_CNP0330250 0.9366320635165436 0.8021959925249909 InChI=1S/C28H48O4/c1-17(7-8-18(2)25(3,4)31)21-9-10-22-20-15-24(30)28(32)16-19(29)11-14-27(28,6)23(20)12-13-26(21,22)5/h17-23,29,31-32H,7-16H2,1-6H3 908.0;1392.0;1244.0;1044.0;696.0 2 95.086:[C]([C])[C]([C])[C]([C])[C];97.0658:[C]([C])[C][C][C][C]=O;107.0863:[C]1[C][C]([C][C])[C]([C])[C]1;109.101:[C]1[C][C]([C][C])[C]([C])[C]1;419.3491:[C]([C][C]([C])[C]1[C][C][C]2[C]3[C]C(C([C])(C([C])([C][C])[C]3[C][C]C12[C])[O])=O)[C]([C])C([C])([C])[O] 448.35526001599993 CNP0398888 C28H48O4 95.086:[C7H13-2H]+;97.0658:[C6H8O]+H+;107.0863:[C8H13-2H]+;109.101:[C8H13]+;419.3491:[C27H46O3]+H+ UHFFFAOYSA IXFQYNIGWDSRIZ 153.57521714915163 95.086_562.8;97.0658_576.9;107.0863_999.0;109.101_633.2;419.3491_591.0 5 10 1888 1888_CNP0398888 0.7585317631154167 0.8021959925249909 InChI=1S/C28H48O4/c1-16(7-8-17(2)26(3,4)32)21-11-12-22-20-10-9-18-13-19(29)14-24(31)28(18,6)25(20)23(30)15-27(21,22)5/h9,16-17,19-25,29-32H,7-8,10-15H2,1-6H3 908.0;1392.0;1244.0;1044.0;696.0 2 95.086:[C]([C])[C]([C])[C]([C])[C];97.0658:[C][C]=[C][C][C]([C])[O];107.0863:[C]1[C][C]([C][C])[C]([C])[C]1;109.101:[C]1[C][C]([C][C])[C]([C])[C]1;419.3491:[C]([C][C]([C])[C]1[C][C][C]2[C]3[C][C]=C([C])C([C])([C]([C])[O])[C]3[C]([C]C12[C])[O])[C]([C])C([C])([C])[O] 448.35526001599993 CNP0430643 C28H48O4 95.086:[C7H13-2H]+;97.0658:[C6H9O]+;107.0863:[C8H13-2H]+;109.101:[C8H13]+;419.3491:[C27H46O3]+H+ UHFFFAOYSA KCMLIOHNIZXHAZ 153.57521714915163 95.086_562.8;97.0658_576.9;107.0863_999.0;109.101_633.2;419.3491_591.0 5 10 1888 1888_CNP0430643 0.9600116098428915 0.8016013202127271 InChI=1S/C28H48O4/c1-15(2)16(3)25(31)26(32)17(4)20-9-10-21-19-8-7-18-13-23(29)24(30)14-28(18,6)22(19)11-12-27(20,21)5/h15,17-26,29-32H,3,7-14H2,1-2,4-6H3 1044.0;1244.0;1244.0;1044.0;696.0 2 95.086:[C]1[C][C]C([C])([C])[C]1;97.0658:[C][C][C][C]([C])[C][O];107.0863:[C]1[C][C]C([C])([C][C])[C]1;109.101:[C]1[C][C]C([C])([C][C])[C]1;419.3491:[C]1[C][C]([C])C([C])([C][C][O])[C]2[C][C]C3([C])[C]([C][C][C]3[C]12)[C]([C])[C]([C](C(=[C])[C]([C])[C])[O])[O] 448.35526001599993 CNP0276624 C28H48O4 95.086:[C7H11]+;97.0658:[C6H11O-2H]+;107.0863:[C8H13-2H]+;109.101:[C8H13]+;419.3491:[C27H46O3]+H+ UHFFFAOYSA YCYJLHFHRKUCQX 153.46137099392337 95.086_562.8;97.0658_576.9;107.0863_999.0;109.101_633.2;419.3491_591.0 5 10 1888 1888_CNP0276624 0.8894534879275365 0.8016013202127271 InChI=1S/C28H48O4/c1-16(25(3,4)31)13-23(30)17(2)20-7-8-21-19-14-24-28(32-24)15-18(29)9-12-27(28,6)22(19)10-11-26(20,21)5/h16-24,29-31H,7-15H2,1-6H3 1044.0;1244.0;1244.0;1044.0;696.0 2 95.086:[C]1[C][C]C([C])([C])[C]1;97.0658:[C]([C])([C][C])[C]([C])[O];107.0863:[C]1[C][C]C([C])([C][C])[C]1;109.101:[C]1[C][C]C([C])([C][C])[C]1;419.3491:[C]1[C][C]([C]([C])[C]([C][C]([C])C([C])([C])[O])[O])C2([C])[C][C][C]3[C]([C][C]4C([C])(C3([C])[C][C])O4)[C]12 448.35526001599993 CNP0430813 C28H48O4 95.086:[C7H11]+;97.0658:[C6H11O-2H]+;107.0863:[C8H13-2H]+;109.101:[C8H13]+;419.3491:[C27H46O3]+H+ UHFFFAOYSA KOYUOKDHYAXWHZ 153.46137099392337 95.086_562.8;97.0658_576.9;107.0863_999.0;109.101_633.2;419.3491_591.0 5 10 1888 1888_CNP0430813 0.7436787605936013 0.800624495341068 InChI=1S/C28H48O4/c1-16(2)17(3)7-12-28(6,32)25-23(31)15-21-24-20(9-11-27(21,25)5)26(4)10-8-19(29)13-18(26)14-22(24)30/h14,16-17,19-25,29-32H,7-13,15H2,1-6H3 1392.0;1044.0;1056.0;1256.0;696.0 2 95.086:[C]([C])[C]([C])C([C])=[C];97.0658:[C]1[C][C]([C][C]1[C])[O];107.0863:[C]1[C][C][C]C(=[C])[C]1[C];109.101:[C]1[C][C][C]C(=[C])[C]1[C];419.3491:[C]([C])C1([C])C([C])=[C][C]([C]2[C]1[C][C]C3([C])[C]2[C][C]([C]3C([C])([C][C][C]([C])[C]([C])[C])[O])[O])[O] 448.35526001599993 CNP0158088 C28H48O4 95.086:[C7H10]+H+;97.0658:[C6H9O]+;107.0863:[C8H10]+H+;109.101:[C8H10+2H]+H+;419.3491:[C27H46O3]+H+ UHFFFAOYSA NAPNLPVMHUZNFG 153.2743642110678 95.086_562.8;97.0658_576.9;107.0863_999.0;109.101_633.2;419.3491_591.0 5 10 1888 1888_CNP0158088 0.9073695558083886 0.7963190564970759 InChI=1S/C28H48O4/c1-14(2)15(3)7-8-16(4)19-9-10-20-18-13-22(30)21-11-17(29)12-23(31)28(21,6)24(18)25-26(32-25)27(19,20)5/h14-26,29-31H,7-13H2,1-6H3 1244.0;1492.0;1244.0;1044.0;696.0 2 95.086:[C]([C])[C]([C])[C][C][C];97.0658:[C]([C])[C]([C])[C]([C])[O];107.0863:[C]1[C][C]([C][C])[C]([C])[C]1;109.101:[C]1[C][C]([C][C])[C]([C])[C]1;419.3491:[C]([C][C]([C])[C]([C])[C])[C]([C])[C]1[C][C][C]2[C]3[C][C]([C]([C])C([C])([C]([C])[O])[C]3[C]4[C](C12[C])O4)[O] 448.35526001599993 CNP0303195 C28H48O4 95.086:[C7H13-2H]+;97.0658:[C6H10O-H]+;107.0863:[C8H13-2H]+;109.101:[C8H13]+;419.3491:[C27H46O3]+H+ UHFFFAOYSA NDAMRELOBOAYDB 152.45011588329035 95.086_562.8;97.0658_576.9;107.0863_999.0;109.101_633.2;419.3491_591.0 5 10 1888 1888_CNP0303195 0.735229020974116 0.7928966347385733 InChI=1S/C28H48O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-32-28(31)25-22-21-23-26(29)27(25)30/h21-23,29-30H,2-20,24H2,1H3 708.0;448.0;1191.0 2 149.022:[c]1[c][c][c]c(c1C(=O)O[C])[O];197.0786:[C]([C])[C]OC(c1[c][c][c]c(c1[O])[O])=O;419.3491:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]O[C]c1[c][c][c]c(c1[O])[O] 448.35526001599993 CNP0184363 C28H48O4 149.022:[C8H5O3]+;197.0786:[C10H11O4+H]+H+;419.3491:[C27H45O3+H]+H+ UHFFFAOYSA BFWBTIXVUPMKPV 151.79491544644492 149.022_633.2;197.0786_619.1;419.3491_591.0 3 10 1888 1888_CNP0184363 0.5477864510913584 0.7928966347385733 InChI=1S/C28H48O4/c1-3-24(2)20-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-23-32-28(31)25-21-19-22-26(29)27(25)30/h19,21-22,24,29-30H,3-18,20,23H2,1-2H3 708.0;448.0;1191.0 2 149.022:[c]1[c][c][c]c(c1C(=O)O[C])[O];197.0786:[C]([C])[C]OC(c1[c][c][c]c(c1[O])[O])=O;419.3491:[C]([C][C][C][C][C][C][C][C][C]O[C]c1[c][c][c]c(c1[O])[O])[C][C][C][C][C][C][C][C]([C])[C] 448.35526001599993 CNP0299628 C28H48O4 149.022:[C8H5O3]+;197.0786:[C10H11O4+H]+H+;419.3491:[C27H45O3+H]+H+ UHFFFAOYSA ZUMMJNOHRJORPD 151.79491544644492 149.022_633.2;197.0786_619.1;419.3491_591.0 3 10 1888 1888_CNP0299628 0.5477864510913584 0.7884931663188784 InChI=1S/C28H48O4/c1-24(2)19-9-14-26(4)20(25(19,3)12-10-21(24)30)16-18(29)23-17(8-13-27(23,26)5)28(6)15-11-22(31-7)32-28/h17-23,29-30H,8-16H2,1-7H3 1492.0;1056.0;1504.0;1404.0;696.0 2 95.086:[C]([C])[C]([C])[C]([C])[C];97.0658:[C]1[C][C]OC1([C])[C];107.0863:[C]1[C][C]([C][C]1[C])[C][C];109.101:[C]1[C][C]([C][C]1[C])[C][C];419.3491:[C]1[C][C](C([C])([C])[C]2[C][C]C([C])([C]([C])C12[C])C3([C])[C][C][C]([C]3)C4([C])[C][C][C](O[C])O4)[O] 448.35526001599993 CNP0208809 C28H48O4 95.086:[C7H12-H]+;97.0658:[C6H8O]+H+;107.0863:[C8H12-H]+;109.101:[C8H12]+H+;419.3491:[C27H46O3]+H+ UHFFFAOYSA GKPZEBOKFGNWQM 150.9518999925339 95.086_562.8;97.0658_576.9;107.0863_999.0;109.101_633.2;419.3491_591.0 5 10 1888 1888_CNP0208809 0.6476519091340418 0.7685123776467141 InChI=1S/C28H48O4/c1-16(2)18(15-29)7-6-17(3)22-14-25(32)26-20-13-24(31)23-12-19(30)8-10-27(23,4)21(20)9-11-28(22,26)5/h6-7,16-26,29-32H,8-15H2,1-5H3 708.0;796.0;796.0;696.0 2 95.086:[C](=[C])[C]([C])[C]([C])[C];97.0658:[C](=[C])[C]([C][O])[C][C];109.101:[C](=[C][C][C])[C][C]([C])[C];419.3491:[C](=[C][C]([C])[C]1[C][C]([C]2[C]3[C][C]([C]([C])C([C])([C][C])[C]3[C][C]C12[C])[O])[O])[C]([C][O])[C]([C])[C] 448.355260016 CNP0244696 C28H48O4 95.086:[C7H11]+;97.0658:[C6H10O-H]+;109.101:[C8H14-H]+;419.3491:[C27H46O3]+H+ UHFFFAOYSA OPELMUKUWKWTPN 147.12670766081908 95.086_562.8;97.0658_576.9;109.101_633.2;419.3491_591.0 4 10 1888 1888_CNP0244696 0.9688048837613824 0.7618410004629869 InChI=1S/C28H48O4/c1-16(2)17(3)6-7-18(15-29)20-10-11-21-19-8-9-22-26(32)23(30)12-13-27(22,4)25(19)24(31)14-28(20,21)5/h16,18-26,29-32H,3,6-15H2,1-2,4-5H3 1044.0;796.0;796.0;696.0 2 95.086:[C]1[C][C]C([C])([C])[C]1;97.0658:[C]([C][C]=[C])[C][C][O];109.101:[C]([C]C(=[C])[C]([C])[C])[C];419.3491:[C]([C]C(=[C])[C]([C])[C])[C]([C][O])[C]1[C][C][C]2[C]3[C][C][C]([C][O])C([C])([C][C])[C]3[C]([C]C12[C])[O] 448.35526001599993 CNP0284610 C28H48O4 95.086:[C7H11]+;97.0658:[C6H10O-H]+;109.101:[C8H14-H]+;419.3491:[C27H46O3]+H+ UHFFFAOYSA OWQHCRABNNQOPE 145.84951579097452 95.086_562.8;97.0658_576.9;109.101_633.2;419.3491_591.0 4 10 1888 1888_CNP0284610 0.904428961015003 0.7445431954135234 InChI=1S/C28H48O4/c1-16(2)17(3)7-8-18(4)22-14-23(30)25-20-13-24(31)28(32)15-19(29)9-12-27(28,6)21(20)10-11-26(22,25)5/h13,16-19,21-25,29-32H,7-12,14-15H2,1-6H3 1244.0;1044.0;1244.0;696.0 2 95.086:[C]([C][C][C])[C]([C])[C];97.0658:[C]1[C][C]([C][C]1[C])[O];109.101:[C]([C][C][C])[C]([C])[C][C];419.3491:[C]([C][C]([C])[C]([C])[C])[C]([C])[C]1[C][C]([C]2C3=[C][C](C([C])(C([C])([C][C])[C]3[C][C]C12[C])[O])[O])[O] 448.35526001599993 CNP0124334 C28H48O4 95.086:[C7H13-2H]+;97.0658:[C6H9O]+;109.101:[C8H15-2H]+;419.3491:[C27H46O3]+H+ UHFFFAOYSA SXIGWUNOQFOPHO 142.5379632633766 95.086_562.8;97.0658_576.9;109.101_633.2;419.3491_591.0 4 10 1888 1888_CNP0124334 0.8849079468478621 0.7445431954135234 InChI=1S/C28H48O4/c1-16(2)17(3)6-7-18(4)22-10-11-23-21-9-8-19-12-20(30)13-25(32)27(19,5)26(21)24(31)14-28(22,23)15-29/h8,16-18,20-26,29-32H,6-7,9-15H2,1-5H3 1244.0;1044.0;1244.0;696.0 2 95.086:[C]([C])[C]([C])[C][C][C];97.0658:[C]1[C][C][C]([C][O])[C]1;109.101:[C]([C][C][C])[C]([C])[C][C];419.3491:[C]([C][C]([C])[C]([C])[C])[C]([C])[C]1[C][C][C]2[C]3[C][C]=C([C])C([C])([C]([C])[O])[C]3[C]([C]C12[C][O])[O] 448.355260016 CNP0250832 C28H48O4 95.086:[C7H13-2H]+;97.0658:[C6H9O]+;109.101:[C8H15-2H]+;419.3491:[C27H46O3]+H+ UHFFFAOYSA IGCWUTPKIZYENF 142.5379632633766 95.086_562.8;97.0658_576.9;109.101_633.2;419.3491_591.0 4 10 1888 1888_CNP0250832 0.9315528164836364 0.7432619811381335 InChI=1S/C28H48O4/c1-17(2)23-13-7-19(5)15-25(23)31-27(29)21-9-11-22(12-10-21)28(30)32-26-16-20(6)8-14-24(26)18(3)4/h17-26H,7-16H2,1-6H3 808.0;1056.0;1244.0;1056.0;1191.0 2 95.086:[C]1[C][C]([C])[C][C][C]1;97.0658:[C]([C])[C]([C][C])[C]=O;109.101:[C]([C][C]([C])[C])[C][C][C];197.0786:[C]1[C][C]([C][C][C]1C(=O)[O])C(=O)O[C][C];419.3491:[C]1[C][C]([C][C][C]1C(=O)O[C]2[C][C]([C])[C][C][C]2[C]([C])[C])[C]O[C]3[C][C]([C])[C][C][C]3[C][C] 448.355260016 CNP0156038 C28H48O4 95.086:[C7H12-H]+;97.0658:[C6H9O]+;109.101:[C8H15-2H]+;197.0786:[C10H13O4]+;419.3491:[C27H45O3+H]+H+ UHFFFAOYSA KRLZDCUGJCHXMY 142.2926831044241 95.086_562.8;97.0658_576.9;109.101_633.2;197.0786_619.1;419.3491_591.0 5 10 1888 1888_CNP0156038 0.6537011021387787 0.7417667719728875 InChI=1S/C28H48O4/c1-17(2)18(3)7-8-19(4)22-9-10-23(26(22,5)13-14-29)21-15-24-28(32-24)16-20(30)11-12-27(28,6)25(21)31/h17-24,29-30H,7-16H2,1-6H3 1244.0;1244.0;1244.0;696.0 2 95.086:[C]([C])[C]([C])[C][C][C];97.0658:[C]([C][C]([C])[C][C])[O];109.101:[C]([C][C][C])[C]([C])[C][C];419.3491:[C]([C][C]([C])[C]([C])[C])[C]([C])[C]1[C][C][C]([C]2[C][C]3C([C])(C([C])([C][C])C2=O)O3)C1([C])[C][C][O] 448.35526001599993 CNP0234485 C28H48O4 95.086:[C7H13-2H]+;97.0658:[C6H11O-2H]+;109.101:[C8H15-2H]+;419.3491:[C27H46O3]+H+ UHFFFAOYSA DIFSFFZHWQSHBX 142.00643501246682 95.086_562.8;97.0658_576.9;109.101_633.2;419.3491_591.0 4 10 1888 1888_CNP0234485 0.6628652768713836 0.6740491441045842 InChI=1S/C28H48O4/c1-11-17(3)13-19(5)26(30)21(7)15-23(9)28(32)24(10)16-22(8)27(31)20(6)14-18(4)25(29)12-2/h13-17,20-21,24,26-28,30-32H,11-12H2,1-10H3 348.0;808.0;708.0;1191.0 2 97.0658:[C]([C])C(C([C])=[C])=O;107.0863:[C]([C])[C]([C])[C]=C([C])[C];109.101:[C]([C])[C]([C])[C]=C([C])[C];419.3491:[C]([C])[C]C([C])=[C][C]([C])[C](C([C])=[C][C]([C])[C](C([C])=[C][C]([C])[C](C([C])=[C][C]([C])[C])[O])[O])[O] 448.355260016 CNP0357914 C28H48O4 97.0658:[C6H9O]+;107.0863:[C8H12-H]+;109.101:[C8H12]+H+;419.3491:[C27H45O3+H]+H+ UHFFFAOYSA MFSKGDFHTCLHJG 129.0423345911148 97.0658_576.9;107.0863_999.0;109.101_633.2;419.3491_591.0 4 10 1888 1888_CNP0357914 0.5170598902432197 0.6656181301167879 InChI=1S/C24H44N6O2/c1-2-3-4-5-6-7-8-9-10-14-19-21(20-15-13-17-30(20)24(27)29-19)22(31)32-18-12-11-16-28-23(25)26/h19H,2-18H2,1H3,(H2,27,29)(H4,25,26,28) 853.0;1201.0;765.0;1201.0;1015.0 2 60.0808:[C][C][C][N];95.086:[C]([C])[C][C][C][C][C];97.0658:[C]([C][C][N][C]=[N])[C];109.101:[C]([C])[C][C][C][C][C][C];419.3491:[C]([C])[C][C][C][C][C][C][C][C][C][C]C(=C1[C][C][C]N1[C]=[N])C(=O)O[C][C][C][C][N][C]=[N] 448.352574648 CNP0153576 C24H44N6O2 60.0808:[C3H7N+2H]+H+;95.086:[C7H13-2H]+;97.0658:[C5H10N2-H]+;109.101:[C8H15-2H]+;419.3491:[C24H41N4O2+H]+H+ UHFFFAOYSA LNRWFIMDKWPBJL 127.4282716737873 60.0808_689.5;95.086_562.8;97.0658_576.9;109.101_633.2;419.3491_591.0 5 10 1888 1888_CNP0153576 0.5009683717255872 0.5493234133750213 InChI=1S/C26H45N3O3/c1-19(30)28-15-8-20(9-16-28)27-22-18-24(2,3)21-17-25(4,32)11-12-26(21,22)10-7-23(31)29-13-5-6-14-29/h20-22,27,32H,5-18H2,1-4H3/p+1 1158.0;810.0;1191.0 2 60.0808:[C][C][C][N+];97.0658:[C]1[C][C]([C][C][N]1)[N+];419.3491:[C]1[C][C]N([C]1)C([C][C]C23[C][C]C([C])([C][C]3C([C])([C])[C][C]2[N+][C]4[C][C]N([C][C]4)[C])[O])=O 448.35336875209 CNP0051167 C26H46N3O3+ 60.0808:[C3H7N+2H]+H+;97.0658:[C5H11N2-2H]+;419.3491:[C25H43N3O2+H]+H+ UHFFFAOYSA ZBSMBOUJSILFQA 105.16440281463252 60.0808_689.5;97.0658_576.9;419.3491_591.0 3 10 1888 1888_CNP0051167 0.4547327122778692 1.0 InChI=1S/C27H48O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-27(31)25(29)22-21-24(28)26(27)30/h9-10,21-22,24,26,28,30-31H,2-8,11-20,23H2,1H3 348.0;796.0;696.0;1044.0;796.0;696.0;796.0;796.0;1044.0;708.0;1044.0;1144.0;796.0 2 57.0698:[C]([C])[C][C];81.0697:[C]([C])[C][C][C]=[C];83.0839:[C]([C])[C][C][C]=[C];85.0653:[C]([C])[C][C][C][O];95.0854:[C]([C])[C][C][C][C]=[C];97.1014:[C]([C])[C][C][C][C]=[C];109.1006:[C]([C])[C][C][C][C][C]=[C];123.117:[C]([C])[C][C][C][C][C][C]=[C];183.1736:[C]([C])[C][C][C][C][C][C][C][C][C][C][O];223.1356:[C]([C])[C][C][C][C][C]C1(C([C]=[C][C][C]1[O])=O)[O];297.2388:[C]([C])[C]=[C][C][C][C][C][C][C][C][C][C][C][C][C]([C]([C][O])[O])[O];341.2645:[C]([C])[C][C]=[C][C][C][C][C][C][C][C][C][C][C][C]C([C]=O)([C]([C][O])[O])[O];405.3351:[C]([C])[C][C][C][C][C][C][C]=[C][C][C][C][C][C][C][C][C][C][C][C]C(C([C]=[C])=O)([C][O])[O] 436.355260016 CNP0376716 C27H48O4 57.0698:[C4H9]+;81.0697:[C6H10-H]+;83.0839:[C6H10]+H+;85.0653:[C5H9O]+;95.0854:[C7H12-H]+;97.1014:[C7H12]+H+;109.1006:[C8H14-H]+;123.117:[C9H16-H]+;183.1736:[C12H23O]+;223.1356:[C13H19O3]+;297.2388:[C18H33O3]+;341.2645:[C20H35O4+H]+H+;405.3351:[C26H46O3-H]+ UHFFFAOYSA IPUMBTXUZKFJIY 303.24046673838524 57.0698_666.0;81.0697_666.0;83.0839_344.1;85.0653_222.0;95.0854_888.0;97.1014_227.6;109.1006_777.0;123.117_249.8;183.1736_888.0;223.1356_255.3;297.2388_272.0;341.2645_999.0;405.3351_238.7 13 21 1889 1889_CNP0376716 0.5896324004171671 0.977246029764988 InChI=1S/C27H48O4/c1-16(15-28)5-8-23(30)17(2)25-24(31)14-22-20-7-6-18-13-19(29)9-11-26(18,3)21(20)10-12-27(22,25)4/h16-25,28-31H,5-15H2,1-4H3 696.0;1392.0;1492.0;1392.0;348.0;796.0;1056.0;1256.0;1056.0;1056.0;1492.0;696.0 2 57.0698:[C][C][C][C];81.0697:[C][C][C][C]([C])[C];83.0839:[C][C][C][C]([C])[C];85.0653:[C]([C])[C]([C][C])[O];95.0854:[C]1[C][C][C][C][C]1[C];97.1014:[C]1[C][C][C][C][C]1[C];109.1006:[C]1[C][C][C][C]([C])[C]1[C];123.117:[C][C][C]1[C][C][C][C][C]1[C];183.1736:[C][C][C]([C][C]([C])[O])C([C])([C])[C][C][C];297.2388:[C]([C][C]([C])[C][O])[C]([C]([C])[C]1[C]([C][C]2[C][C][C][C]C21[C])[O])[O];341.2645:[C]([C][C][C][C][O])[C][C]1[C][C]([C]([C]([C])[C]([C][C][C]([C])[C][O])[O])[C]1[C])[O];405.3351:[C]1[C][C]2[C][C]([C][C]C2([C])[C]3[C][C]C4([C])[C]([C][C]([C]4[C]([C])[C]([C][C][C][C])[O])[O])[C]13)[O] 436.35526001599993 CNP0258267 C27H48O4 57.0698:[C4H8]+H+;81.0697:[C6H10-H]+;83.0839:[C6H10]+H+;85.0653:[C5H10O-H]+;95.0854:[C7H10]+H+;97.1014:[C7H10+2H]+H+;109.1006:[C8H12]+H+;123.117:[C9H14]+H+;183.1736:[C12H21O+H]+H+;297.2388:[C18H32O3]+H+;341.2645:[C20H36O4]+H+;405.3351:[C26H44O3]+H+ UHFFFAOYSA CKPNTBXMSQRBPI 296.3405421841689 57.0698_666.0;81.0697_666.0;83.0839_344.1;85.0653_222.0;95.0854_888.0;97.1014_227.6;109.1006_777.0;123.117_249.8;183.1736_888.0;297.2388_272.0;341.2645_999.0;405.3351_238.7 12 21 1889 1889_CNP0258267 0.9922630201972549 0.972305524016783 InChI=1S/C27H48O4/c1-16(15-28)6-5-7-17(2)25-23(31)14-21-24-20(9-11-27(21,25)4)26(3)10-8-19(29)12-18(26)13-22(24)30/h16-25,28-31H,5-15H2,1-4H3 696.0;1392.0;908.0;708.0;348.0;796.0;1056.0;796.0;908.0;1056.0;1144.0;1144.0 2 57.0698:[C]([C])[C][C];81.0697:[C]([C][C])[C]([C])[C];83.0839:[C]([C][C])[C]([C])[C];85.0653:[C]([C][C])[C][C][O];95.0854:[C]1[C][C][C][C][C]1[C];97.1014:[C]([C][C][C][C])[C][C];109.1006:[C]([C][C][C][C])[C]([C])[C];123.117:[C]([C][C][C]([C])[C])[C]([C])[C];183.1736:[C]([C])[C]([C])[C]1[C]([C][C]C1([C])[C][C])[O];297.2388:[C]([C][C][C]([C])[C]1[C]([C][C]2[C]([C][C][C]C21[C])[C][O])[O])[C][C][O];341.2645:[C]([C][C][C]([C])[C]1[C]([C][C]([C][C]([C][C][C][C][O])[O])[C]1[C])[O])[C]([C])[C][O];405.3351:[C]([C][C][C]([C])[C]1[C]([C][C]2[C]3[C]([C][C]C21[C])C4([C])[C][C][C]([C][C]4[C][C]3[O])[O])[O])[C][C] 436.35526001599993 CNP0148010 C27H48O4 57.0698:[C4H8]+H+;81.0697:[C6H11-2H]+;83.0839:[C6H11]+;85.0653:[C5H10O-H]+;95.0854:[C7H10]+H+;97.1014:[C7H14-H]+;109.1006:[C8H15-2H]+;123.117:[C9H15]+;183.1736:[C12H21O+H]+H+;297.2388:[C18H31O3+H]+H+;341.2645:[C20H36O4]+H+;405.3351:[C26H44O3]+H+ UHFFFAOYSA NHNHDZACHWAKJW 294.84238091515954 57.0698_666.0;81.0697_666.0;83.0839_344.1;85.0653_222.0;95.0854_888.0;97.1014_227.6;109.1006_777.0;123.117_249.8;183.1736_888.0;297.2388_272.0;341.2645_999.0;405.3351_238.7 12 21 1889 1889_CNP0148010 0.9912601708178179 0.9653637868930666 InChI=1S/C27H48O4/c1-16(5-8-23(30)17(2)15-28)20-6-7-21-25-22(10-12-27(20,21)4)26(3)11-9-19(29)13-18(26)14-24(25)31/h16-25,28-31H,5-15H2,1-4H3 696.0;1392.0;1044.0;1044.0;348.0;696.0;1044.0;1044.0;1044.0;1044.0;1144.0;1144.0 2 57.0698:[C][C][C][C];81.0697:[C]1[C][C][C]([C])[C]1;83.0839:[C][C][C][C]([C])[C];85.0653:[C]([C])[C]([C][C])[O];95.0854:[C]1[C][C]C([C])([C])[C]1;97.1014:[C][C][C][C]([C])[C][C];109.1006:[C]1[C][C]([C][C])[C]([C])[C]1;123.117:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;183.1736:[C]1[C][C]([C]([C])[C][C][C][O])C([C])([C])[C]1;297.2388:[C]1[C][C]([C][C][C][C]([C]([C])[C][O])[O])C2([C])[C][C][C][C]([C]12)[C][O];341.2645:[C]1[C][C]([C]([C])[C][C][C]([C]([C])[C][O])[O])[C]([C])[C]1[C][C]([C][C][C][C][O])[O];405.3351:[C]1[C][C]([C]([C])[C][C][C]([C][C])[O])C2([C])[C][C][C]3[C]([C]12)[C]([C][C]4[C][C]([C][C]C43[C])[O])[O] 436.35526001599993 CNP0233040 C27H48O4 57.0698:[C4H8]+H+;81.0697:[C6H9]+;83.0839:[C6H11]+;85.0653:[C5H9O]+;95.0854:[C7H11]+;97.1014:[C7H13]+;109.1006:[C8H13]+;123.117:[C9H15]+;183.1736:[C12H21O+H]+H+;297.2388:[C18H31O3+H]+H+;341.2645:[C20H36O4]+H+;405.3351:[C26H44O3]+H+ UHFFFAOYSA KOHAQNVGTABZFS 292.7373653097886 57.0698_666.0;81.0697_666.0;83.0839_344.1;85.0653_222.0;95.0854_888.0;97.1014_227.6;109.1006_777.0;123.117_249.8;183.1736_888.0;297.2388_272.0;341.2645_999.0;405.3351_238.7 12 21 1889 1889_CNP0233040 0.989572627643367 0.9545270093878736 InChI=1S/C27H48O4/c1-17(16-28)6-5-7-18(2)21-8-9-22-20-14-24(30)27(31)15-19(29)10-13-26(27,4)23(20)11-12-25(21,22)3/h17-24,28-31H,5-16H2,1-4H3 696.0;1392.0;908.0;708.0;348.0;796.0;1044.0;796.0;908.0;1044.0;1392.0;1392.0 2 57.0698:[C]([C])[C][C];81.0697:[C]([C][C])[C]([C])[C];83.0839:[C]([C][C])[C]([C])[C];85.0653:[C]([C][C])[C][C][O];95.0854:[C]1[C][C]C([C])([C])[C]1;97.1014:[C]([C][C][C][C])[C][C];109.1006:[C]([C][C][C][C])[C]([C])[C];123.117:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;183.1736:[C]([C][C][C]([C])[C]([C])[C][C])[C]([C])[C][O];297.2388:[C]([C][C][C]([C])[C]1[C][C][C]([C][C][C]([C][O])[O])[C]1[C])[C]([C])[C][O];341.2645:[C]([C][C][C]([C])[C]1[C][C][C]([C][C][C]([C]([C][C][O])[O])[O])[C]1[C])[C]([C])[C][O];405.3351:[C]([C][C][C]([C])[C]1[C][C][C]2[C]3[C][C](C4([C][C]([C][C]C4([C])[C]3[C][C]C12[C])[O])[O])[O])[C][C] 436.35526001599993 CNP0157904 C27H48O4 57.0698:[C4H8]+H+;81.0697:[C6H11-2H]+;83.0839:[C6H11]+;85.0653:[C5H10O-H]+;95.0854:[C7H11]+;97.1014:[C7H14-H]+;109.1006:[C8H15-2H]+;123.117:[C9H15]+;183.1736:[C12H23O]+;297.2388:[C18H32O3]+H+;341.2645:[C20H36O4]+H+;405.3351:[C26H44O3]+H+ UHFFFAOYSA PFYSRSDOSXYIFG 289.4512158411738 57.0698_666.0;81.0697_666.0;83.0839_344.1;85.0653_222.0;95.0854_888.0;97.1014_227.6;109.1006_777.0;123.117_249.8;183.1736_888.0;297.2388_272.0;341.2645_999.0;405.3351_238.7 12 21 1889 1889_CNP0157904 0.8972443969934065 0.9520405560229896 InChI=1S/C27H48O4/c1-17(6-5-11-25(2,31)16-28)20-7-8-21-24-22(10-13-27(20,21)4)26(3)12-9-19(29)14-18(26)15-23(24)30/h17-24,28-31H,5-16H2,1-4H3 696.0;1392.0;1044.0;1044.0;348.0;696.0;1044.0;1044.0;1044.0;1044.0;1592.0;1144.0 2 57.0698:[C]([C])[C][C];81.0697:[C]1[C][C][C]([C])[C]1;83.0839:[C][C][C][C]([C])[C];85.0653:[C][C][C][C]([C])[O];95.0854:[C]1[C][C]C([C])([C])[C]1;97.1014:[C]([C])[C]([C])[C][C][C];109.1006:[C]1[C][C]([C][C])[C]([C])[C]1;123.117:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;183.1736:[C]([C])C1([C])[C]([C])[C][C]([C][C]1[C][C])[O];297.2388:[C]([C][C]C([C])([C][O])[O])[C][C]1[C][C][C]2[C]([C][C][C]C12[C])[C][O];341.2645:[C]([C][C]C([C])([C][O])[O])[C]([C])[C]1[C][C][C]([C][C]([C][C][C][C][O])[O])[C]1[C];405.3351:[C]([C][C][C]([C])[O])[C]([C])[C]1[C][C][C]2[C]3[C]([C][C]C12[C])C4([C])[C][C][C]([C][C]4[C][C]3[O])[O] 436.35526001599993 CNP0290900 C27H48O4 57.0698:[C4H8]+H+;81.0697:[C6H9]+;83.0839:[C6H11]+;85.0653:[C5H9O]+;95.0854:[C7H11]+;97.1014:[C7H13]+;109.1006:[C8H13]+;123.117:[C9H15]+;183.1736:[C12H20O+2H]+H+;297.2388:[C18H31O3+H]+H+;341.2645:[C20H36O4]+H+;405.3351:[C26H44O3]+H+ UHFFFAOYSA QGFLDSRGMOKMKF 288.6972225622832 57.0698_666.0;81.0697_666.0;83.0839_344.1;85.0653_222.0;95.0854_888.0;97.1014_227.6;109.1006_777.0;123.117_249.8;183.1736_888.0;297.2388_272.0;341.2645_999.0;405.3351_238.7 12 21 1889 1889_CNP0290900 1.0 0.9187932670313104 InChI=1S/C27H48O4/c1-2-3-6-11-22-14-16-23(17-15-22)12-7-4-8-13-24(26(29)30)25(28)18-21-27(31)19-9-5-10-20-27/h14,16,22-25,28,31H,2-13,15,17-21H2,1H3,(H,29,30) 348.0;1060.0;696.0;796.0;808.0;1044.0;696.0;796.0;696.0;696.0;908.0;896.0 2 57.0698:[C]([C])[C][C];81.0697:[C]1=[C][C][C][C][C]1;83.0839:[C]([C])[C][C][C][C];85.0653:[C]([C])[C]([C][C])[O];95.0854:[C]1=[C][C]([C])[C][C][C]1;97.1014:[C]([C])[C][C][C][C][C];109.1006:[C]([C])[C]1[C]=[C][C][C][C]1;123.117:[C]([C])[C][C]1[C]=[C][C][C][C]1;223.1356:[C]1[C][C][C]C([C]1)([C][C][C][C]([C][C])C(=O)[O])[O];297.2388:[C]([C])[C][C][C]1[C]=[C][C]([C][C][C][C][C][C]([C][O])C(=O)[O])[C][C]1;341.2645:[C]([C][C][C][C]([C]([C][C]C1([C][C][C][C][C]1)[O])[O])C(=O)[O])[C][C]([C])[C][C];405.3351:[C]([C])[C][C][C]1[C]=[C][C]([C][C][C][C][C][C]([C][C][C]C2([C][C][C][C][C]2)[O])C(=O)[O])[C][C]1 436.35526001599993 CNP0090060 C27H48O4 57.0698:[C4H9]+;81.0697:[C6H8]+H+;83.0839:[C6H12-H]+;85.0653:[C5H9O]+;95.0854:[C7H10]+H+;97.1014:[C7H14-H]+;109.1006:[C8H12]+H+;123.117:[C9H14]+H+;223.1356:[C13H21O3-2H]+;297.2388:[C18H30O3+2H]+H+;341.2645:[C20H35O4+H]+H+;405.3351:[C26H43O3+H]+H+ UHFFFAOYSA JTAYBRYEIAQNEB 278.61529913066033 57.0698_666.0;81.0697_666.0;83.0839_344.1;85.0653_222.0;95.0854_888.0;97.1014_227.6;109.1006_777.0;123.117_249.8;223.1356_255.3;297.2388_272.0;341.2645_999.0;405.3351_238.7 12 21 1889 1889_CNP0090060 0.8530687961186411 0.8530674347434106 InChI=1S/C27H48O4/c1-15(2)22(29)7-6-16(3)20-14-24(31)25-18-13-23(30)21-12-17(28)8-10-26(21,4)19(18)9-11-27(20,25)5/h15-25,28-31H,6-14H2,1-5H3 696.0;1392.0;908.0;708.0;796.0;796.0;1156.0;1392.0;908.0;1156.0;1144.0;1392.0 2 57.0698:[C][C][C][C];81.0697:[C]([C])[C][C]([C])[C];83.0839:[C]([C])[C][C]([C])[C];85.0653:[C]([C])[C]([C][C])[O];95.0854:[C]1[C][C][C][C][C]1[C];97.1014:[C]([C])[C]([C])[C][C][C];109.1006:[C]([C][C][C])[C][C]([C])[C];123.117:[C]([C][C]([C])[C])[C][C]([C])[C];183.1736:[C][C][C]([C])[C]1[C][C]([C]C1([C])[C][C])[O];297.2388:[C]([C][C]([C])[C]1[C][C]([C]([C][C][C][O])C1([C])[C])[O])[C]([C]([C])[C])[O];341.2645:[C]([C][C]([C])[C]1[C][C]([C]([C][C][C]([C][C][C][O])[O])[C]1[C])[O])[C]([C]([C])[C])[O];405.3351:[C]([C][C]([C])[C]1[C][C]([C]2[C]3[C][C]([C]([C])C([C])([C][C])[C]3[C][C]C12[C])[O])[O])[C]([C]([C])[C])[O] 436.35526001599993 CNP0211853 C27H48O4 57.0698:[C4H8]+H+;81.0697:[C6H11-2H]+;83.0839:[C6H11]+;85.0653:[C5H10O-H]+;95.0854:[C7H9+H]+H+;97.1014:[C7H12]+H+;109.1006:[C8H15-2H]+;123.117:[C9H16-H]+;183.1736:[C12H21O+H]+H+;297.2388:[C18H33O3]+;341.2645:[C20H36O4]+H+;405.3351:[C26H46O3-H]+ UHFFFAOYSA GAVMUEBNINHFDC 258.6845670709088 57.0698_666.0;81.0697_666.0;83.0839_344.1;85.0653_222.0;95.0854_888.0;97.1014_227.6;109.1006_777.0;123.117_249.8;183.1736_888.0;297.2388_272.0;341.2645_999.0;405.3351_238.7 12 21 1889 1889_CNP0211853 0.9277513285855294 0.8254446272377759 InChI=1S/C27H48O4/c1-16(2)7-6-8-17(3)19-9-10-20-22-21(12-13-25(19,20)4)26(5)14-11-18(28)15-27(26,31)24(30)23(22)29/h16-24,28-31H,6-15H2,1-5H3 348.0;1392.0;1044.0;1044.0;796.0;1392.0;1044.0;796.0;1044.0;1044.0;1156.0;1392.0 2 57.0698:[C]([C])([C])[C];81.0697:[C]1[C][C][C]([C])[C]1;83.0839:[C]([C])[C]([C])[C][C];85.0653:[C]([C][C][O])[C][C];95.0854:[C]1[C][C]C([C])([C])[C]1;97.1014:[C]([C][C][C][C])[C][C];109.1006:[C]1[C][C]([C][C])[C]([C])[C]1;123.117:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;223.1356:[C][C][C]1[C][C]([C](C2([C][C][C][C]C12[C])[O])[O])[O];297.2388:[C]([C][C][C]([C])[C]1[C][C][C]([C][C]([C]([C][O])[O])[O])[C]1[C])[C]([C])[C];341.2645:[C]([C][C][C]([C])[C]1[C][C][C]([C][C]([C]([C]([C][C][O])[O])[O])[O])[C]1[C])[C]([C])[C];405.3351:[C]([C][C][C]([C])[C]1[C][C][C]2[C]3[C]([C][C]C12[C])C([C])([C][C])C([C])([C]([C]3[O])[O])[O])[C]([C])[C] 436.35526001599993 CNP0368310 C27H48O4 57.0698:[C4H9]+;81.0697:[C6H9]+;83.0839:[C6H11]+;85.0653:[C5H9O]+;95.0854:[C7H11]+;97.1014:[C7H14-H]+;109.1006:[C8H13]+;123.117:[C9H15]+;223.1356:[C13H20O3-H]+;297.2388:[C18H32O3]+H+;341.2645:[C20H36O4]+H+;405.3351:[C26H46O3-H]+ UHFFFAOYSA XOUZTYUNBKJPDT 250.3082140302756 57.0698_666.0;81.0697_666.0;83.0839_344.1;85.0653_222.0;95.0854_888.0;97.1014_227.6;109.1006_777.0;123.117_249.8;223.1356_255.3;297.2388_272.0;341.2645_999.0;405.3351_238.7 12 21 1889 1889_CNP0368310 0.8656217427301022 0.7777837283926986 InChI=1S/C27H48O4/c1-17(2)7-6-8-18(3)21-9-10-22(26(21,4)13-14-28)20-16-24(30)23-15-19(29)11-12-27(23,5)25(20)31/h17-24,28-30H,6-16H2,1-5H3 348.0;1244.0;1044.0;348.0;1044.0;1156.0;796.0;1244.0;1244.0;696.0;796.0;1144.0 2 57.0698:[C]([C])([C])[C];81.0697:[C]([C])[C]([C])[C][C];83.0839:[C]([C])[C]([C])[C][C];85.0653:[C]([C][C]([C])[C])[O];95.0854:[C]1[C][C][C][C][C]1[C];97.1014:[C]([C][C][C][C])[C][C];109.1006:[C]([C][C][C]([C])[C])[C][C];123.117:[C]([C][C][C]([C])[C][C])[C][C];183.1736:[C]([C])[C]([C])[C]1[C][C][C]C1([C])[C][C][O];223.1356:[C]1[C][C]([C][C]2[C]([C][C]([C][C])C(C12[C])=O)[O])[O];297.2388:[C]1[C][C]C([C])([C][C][O])[C]1[C][C][C]([C]2[C][C]([C][C][C]2[C])[O])[O];405.3351:[C]([C][C][C]([C])[C]1[C][C][C]([C]2[C][C]([C]3[C][C]([C][C]C3([C])C2=O)[O])[O])C1([C])[C])[C]([C])[C] 436.35526001599993 CNP0433237 C27H48O4 57.0698:[C4H9]+;81.0697:[C6H11-2H]+;83.0839:[C6H11]+;85.0653:[C5H9O]+;95.0854:[C7H9+H]+H+;97.1014:[C7H14-H]+;109.1006:[C8H15-2H]+;123.117:[C9H17-2H]+;183.1736:[C12H22O]+H+;223.1356:[C13H20O3-H]+;297.2388:[C18H31O3+H]+H+;405.3351:[C26H44O3]+H+ UHFFFAOYSA QOHHZMJDNREPNL 235.85550081932337 57.0698_666.0;81.0697_666.0;83.0839_344.1;85.0653_222.0;95.0854_888.0;97.1014_227.6;109.1006_777.0;123.117_249.8;183.1736_888.0;223.1356_255.3;297.2388_272.0;405.3351_238.7 12 21 1889 1889_CNP0433237 0.6271444627834883 0.6879562149304538 InChI=1S/C27H48O4/c1-16(15-28)6-5-7-17(2)20-8-9-21-25-22(14-24(31)27(20,21)4)26(3)11-10-19(29)12-18(26)13-23(25)30/h16-25,28-31H,5-15H2,1-4H3 696.0;908.0;708.0;348.0;796.0;1056.0;796.0;908.0;1044.0;1144.0;1144.0 2 57.0698:[C]([C])[C][C];81.0697:[C]([C][C])[C]([C])[C];83.0839:[C]([C][C])[C]([C])[C];85.0653:[C]([C][C])[C][C][O];95.0854:[C]1[C][C][C][C][C]1[C];97.1014:[C]([C][C][C][C])[C][C];109.1006:[C]([C][C][C][C])[C]([C])[C];123.117:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;183.1736:[C]([C])[C]([C])[C]1[C][C][C]C1([C])[C]([C])[O];297.2388:[C]([C][C][C]([C])[C]1[C][C][C]2[C]([C][C][C](C12[C])[O])[C][O])[C][C][O];405.3351:[C]([C][C][C]([C])[C]1[C][C][C]2[C]3[C]([C][C](C12[C])[O])C4([C])[C][C][C]([C][C]4[C][C]3[O])[O])[C][C] 436.35526001599993 CNP0274610 C27H48O4 57.0698:[C4H8]+H+;81.0697:[C6H11-2H]+;83.0839:[C6H11]+;85.0653:[C5H10O-H]+;95.0854:[C7H10]+H+;97.1014:[C7H14-H]+;109.1006:[C8H15-2H]+;123.117:[C9H15]+;183.1736:[C12H21O+H]+H+;297.2388:[C18H31O3+H]+H+;405.3351:[C26H44O3]+H+ UHFFFAOYSA XJZGNVBLVFOSKJ 208.6161637110837 57.0698_666.0;81.0697_666.0;83.0839_344.1;85.0653_222.0;95.0854_888.0;97.1014_227.6;109.1006_777.0;123.117_249.8;183.1736_888.0;297.2388_272.0;405.3351_238.7 11 21 1889 1889_CNP0274610 0.984009215280658 0.5824243406180223 InChI=1S/C27H48O4/c1-16(7-6-11-25(2,3)31)19-8-9-20-24-21(15-23(30)27(19,20)5)26(4)12-10-18(28)13-17(26)14-22(24)29/h16-24,28-31H,6-15H2,1-5H3 696.0;908.0;708.0;796.0;796.0;1056.0;1044.0;908.0;1044.0;1144.0;1144.0 2 57.0698:[C]([C])[C][C];81.0697:[C][C][C][C]([C])[C];83.0839:[C][C][C][C]([C])[C];85.0653:[C][C][C][C]([C])[O];95.0854:[C]1[C][C][C][C][C]1[C];97.1014:[C]([C])[C]([C])[C][C][C];109.1006:[C]([C][C][C]([C])[C])[C][C];123.117:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;183.1736:[C]([C])[C]([C])[C]1[C][C][C]C1([C])[C]([C])[O];297.2388:[C]([C][C]C([C])([C])[O])[C][C]1[C][C][C]2[C]([C][C][C](C12[C])[O])[C][O];405.3351:[C]([C][C]C([C])([C])[O])[C]([C])[C]1[C][C][C]2[C]3[C]([C][C](C12[C])[O])C([C])([C][C])[C]([C])[C][C]3[O] 436.35526001599993 CNP0119177 C27H48O4 57.0698:[C4H8]+H+;81.0697:[C6H11-2H]+;83.0839:[C6H11]+;85.0653:[C5H10O-H]+;95.0854:[C7H10]+H+;97.1014:[C7H13]+;109.1006:[C8H15-2H]+;123.117:[C9H15]+;183.1736:[C12H21O+H]+H+;297.2388:[C18H31O3+H]+H+;405.3351:[C26H46O3-H]+ UHFFFAOYSA NTIXPPFPXLYJCT 176.61462888880533 57.0698_666.0;81.0697_666.0;83.0839_344.1;85.0653_222.0;95.0854_888.0;97.1014_227.6;109.1006_777.0;123.117_249.8;183.1736_888.0;297.2388_272.0;405.3351_238.7 11 21 1889 1889_CNP0119177 0.9581559739664408 0.5824243406180223 InChI=1S/C27H48O4/c1-15(2)22(29)9-6-16(3)19-7-8-20-25-21(14-24(31)27(19,20)5)26(4)11-10-18(28)12-17(26)13-23(25)30/h15-25,28-31H,6-14H2,1-5H3 696.0;908.0;708.0;796.0;796.0;1056.0;1044.0;908.0;1044.0;1144.0;1144.0 2 57.0698:[C][C][C][C];81.0697:[C]([C])[C][C]([C])[C];83.0839:[C]([C])[C][C]([C])[C];85.0653:[C]([C])[C]([C][C])[O];95.0854:[C]1[C][C][C][C][C]1[C];97.1014:[C][C][C][C]([C])[C][C];109.1006:[C]([C][C][C])[C][C]([C])[C];123.117:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;183.1736:[C]1[C][C]([C]([C])[C][C])C([C])([C]1)[C]([C])[O];297.2388:[C]1[C][C]([C]([C])[C][C][C]([C][C])[O])C2([C])[C]1[C]([C][C][C]2[O])[C][O];405.3351:[C]1[C][C]([C]([C])[C][C][C]([C]([C])[C])[O])C2([C])[C]1[C]3[C]([C][C]2[O])C([C])([C][C])[C]([C])[C][C]3[O] 436.35526001599993 CNP0181151 C27H48O4 57.0698:[C4H8]+H+;81.0697:[C6H11-2H]+;83.0839:[C6H11]+;85.0653:[C5H10O-H]+;95.0854:[C7H10]+H+;97.1014:[C7H13]+;109.1006:[C8H15-2H]+;123.117:[C9H15]+;183.1736:[C12H21O+H]+H+;297.2388:[C18H31O3+H]+H+;405.3351:[C26H46O3-H]+ UHFFFAOYSA DOMPIYLJQFTRGI 176.61462888880533 57.0698_666.0;81.0697_666.0;83.0839_344.1;85.0653_222.0;95.0854_888.0;97.1014_227.6;109.1006_777.0;123.117_249.8;183.1736_888.0;297.2388_272.0;405.3351_238.7 11 21 1889 1889_CNP0181151 0.9581559739664408 0.5775918883027943 InChI=1S/C27H48O4/c1-15(2)10-19(29)11-16(3)20-6-7-21-25-22(14-24(31)27(20,21)5)26(4)9-8-18(28)12-17(26)13-23(25)30/h15-25,28-31H,6-14H2,1-5H3 348.0;908.0;708.0;796.0;796.0;1056.0;1256.0;908.0;1044.0;1392.0;1144.0 2 57.0698:[C]([C])([C])[C];81.0697:[C]([C])([C])[C][C][C];83.0839:[C]([C])([C])[C][C][C];85.0653:[C]([C])[C][C]([C])[O];95.0854:[C]1[C][C][C][C][C]1[C];97.1014:[C]1[C][C][C][C][C]1[C];109.1006:[C]([C])([C])[C][C][C][C][C];123.117:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;183.1736:[C]([C])([C])[C][C]([C][C]([C])[C]([C])[C][C])[O];297.2388:[C]1[C][C]([C]([C])[C][C]([C][C][C])[O])C2([C])[C]1[C]([C][C][C]2[O])[C][O];405.3351:[C]1[C][C]([C]([C])[C][C]([C][C]([C])[C])[O])C2([C])[C]1[C]3[C]([C][C]2[O])C([C])([C][C])[C]([C])[C][C]3[O] 436.35526001599993 CNP0002361 C27H48O4 57.0698:[C4H9]+;81.0697:[C6H11-2H]+;83.0839:[C6H11]+;85.0653:[C5H10O-H]+;95.0854:[C7H10]+H+;97.1014:[C7H10+2H]+H+;109.1006:[C8H15-2H]+;123.117:[C9H15]+;183.1736:[C12H23O]+;297.2388:[C18H31O3+H]+H+;405.3351:[C26H46O3-H]+ UHFFFAOYSA VGCSSPQIZFVVCH 175.1492337932446 57.0698_666.0;81.0697_666.0;83.0839_344.1;85.0653_222.0;95.0854_888.0;97.1014_227.6;109.1006_777.0;123.117_249.8;183.1736_888.0;297.2388_272.0;405.3351_238.7 11 21 1889 1889_CNP0002361 0.9308840639386541 0.5749754608665886 InChI=1S/C27H48O4/c1-16(2)6-5-7-17(15-28)19-10-11-20-18-8-9-21-25(31)22(29)12-13-26(21,3)24(18)23(30)14-27(19,20)4/h16-25,28-31H,5-15H2,1-4H3 348.0;1044.0;1144.0;348.0;796.0;1044.0;796.0;908.0;1144.0;1144.0 2 57.0698:[C]([C])([C])[C];81.0697:[C]1[C][C][C]([C])[C]1;83.0839:[C]1[C][C][C]([C])[C]1;85.0653:[C][C][C][C][C][O];95.0854:[C]1[C][C]C([C])([C])[C]1;97.1014:[C]([C][C][C])[C]([C])[C];109.1006:[C]([C][C][C][C])[C]([C])[C];123.117:[C]([C][C][C][C][C])[C]([C])[C];183.1736:[C][C][C][C]([C][O])[C]1[C][C][C]C1([C])[C];405.3351:[C]([C][C][C][C]1[C][C][C]2[C]3[C][C][C]4[C]([C]([C][C]C4([C])[C]3[C]([C]C12[C])[O])[O])[O])[C]([C])[C] 436.35526001599993 CNP0018700 C27H48O4 57.0698:[C4H9]+;81.0697:[C6H9]+;83.0839:[C6H9+H]+H+;85.0653:[C5H10O-H]+;95.0854:[C7H11]+;97.1014:[C7H14-H]+;109.1006:[C8H15-2H]+;123.117:[C9H16-H]+;183.1736:[C12H21O+H]+H+;405.3351:[C26H44O3]+H+ UHFFFAOYSA ZLSJZDZXEWFTJS 174.35582711630246 57.0698_666.0;81.0697_666.0;83.0839_344.1;85.0653_222.0;95.0854_888.0;97.1014_227.6;109.1006_777.0;123.117_249.8;183.1736_888.0;405.3351_238.7 10 21 1889 1889_CNP0018700 0.8739522703758221 0.5541526547757027 InChI=1S/C27H48O4/c1-15(2)10-18(29)11-16(3)20-6-7-21-19-13-24(30)23-12-17(28)8-9-26(23,4)22(19)14-25(31)27(20,21)5/h15-25,28-31H,6-14H2,1-5H3 348.0;908.0;708.0;796.0;796.0;1156.0;908.0;1044.0;1392.0;1392.0 2 57.0698:[C]([C])([C])[C];81.0697:[C]([C])([C])[C][C][C];83.0839:[C]([C])([C])[C][C][C];85.0653:[C]([C])[C][C]([C])[O];95.0854:[C]1[C][C][C][C][C]1[C];109.1006:[C]([C])([C])[C][C][C][C][C];123.117:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;183.1736:[C]([C])([C])[C][C]([C][C]([C])[C]([C])[C][C])[O];297.2388:[C]([C])([C])[C][C]([C][C]([C])[C]([C])C([C])([C]([C])[C][C][C][O])[C][O])[O];405.3351:[C]1[C][C]([C]([C])[C][C]([C][C]([C])[C])[O])C2([C])[C]1[C]3[C][C]([C]([C])C([C])([C][C])[C]3[C][C]2[O])[O] 436.35526001599993 CNP0387080 C27H48O4 57.0698:[C4H9]+;81.0697:[C6H11-2H]+;83.0839:[C6H11]+;85.0653:[C5H10O-H]+;95.0854:[C7H9+H]+H+;109.1006:[C8H15-2H]+;123.117:[C9H15]+;183.1736:[C12H23O]+;297.2388:[C18H33O3]+;405.3351:[C26H46O3-H]+ UHFFFAOYSA LURCZQZSQSJVFE 168.04150967849938 57.0698_666.0;81.0697_666.0;83.0839_344.1;85.0653_222.0;95.0854_888.0;109.1006_777.0;123.117_249.8;183.1736_888.0;297.2388_272.0;405.3351_238.7 10 21 1889 1889_CNP0387080 0.8530456145333679 0.5422754502815572 InChI=1S/C27H48O4/c1-17(2)6-5-7-18(3)21-8-9-22-20-14-24(30)27(31)15-19(29)10-13-26(27,16-28)23(20)11-12-25(21,22)4/h17-24,28-31H,5-16H2,1-4H3 348.0;1044.0;1044.0;348.0;1392.0;1044.0;796.0;1044.0;1044.0;1156.0 2 57.0698:[C]([C])([C])[C];81.0697:[C]1[C][C][C]([C])[C]1;83.0839:[C]([C])[C]([C])[C][C];85.0653:[C]([C][C][O])[C][C];95.0854:[C]1[C][C]C([C])([C])[C]1;97.1014:[C]([C][C][C][C])[C][C];109.1006:[C]1[C][C]([C][C])[C]([C])[C]1;123.117:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;223.1356:[C][C][C]1[C][C][C](C2([C][C]([C][C]C12[C])[O])[O])[O];405.3351:[C]([C][C][C]([C])[C]1[C][C][C]2[C]3[C][C](C4([C][C]([C][C][C]4[C]3[C][C]C12[C])[O])[O])[O])[C]([C])[C] 436.355260016 CNP0236991 C27H48O4 57.0698:[C4H9]+;81.0697:[C6H9]+;83.0839:[C6H11]+;85.0653:[C5H8O]+H+;95.0854:[C7H11]+;97.1014:[C7H14-H]+;109.1006:[C8H13]+;123.117:[C9H15]+;223.1356:[C13H20O3-H]+;405.3351:[C26H44O3]+H+ UHFFFAOYSA OGARQWOPYHKQCQ 164.43986064414744 57.0698_666.0;81.0697_666.0;83.0839_344.1;85.0653_222.0;95.0854_888.0;97.1014_227.6;109.1006_777.0;123.117_249.8;223.1356_255.3;405.3351_238.7 10 21 1889 1889_CNP0236991 0.7962508430631084 0.5311900469118096 InChI=1S/C27H48O4/c1-16(2)7-6-8-17(3)20-9-10-21-19-13-23(30)27(31)14-18(28)11-12-26(27,5)24(19)22(29)15-25(20,21)4/h16-24,28-31H,6-15H2,1-5H3 348.0;1044.0;1044.0;796.0;1392.0;1044.0;796.0;1044.0;1044.0;1144.0;1156.0 2 57.0698:[C]([C])([C])[C];81.0697:[C]1[C][C][C]([C])[C]1;83.0839:[C]([C])[C]([C])[C][C];85.0653:[C]([C][C][O])[C][C];95.0854:[C]1[C][C]C([C])([C])[C]1;97.1014:[C]([C][C][C][C])[C][C];109.1006:[C]1[C][C]([C][C])[C]([C])[C]1;123.117:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;183.1736:[C]([C])[C]([C])[C]1[C][C][C]C1([C])[C][C][O];223.1356:[C]1[C][C][C]C2([C]([C][C][C]([C]([C])[O])C12[C])[O])[O];405.3351:[C]([C][C][C]([C])[C]1[C][C][C]2[C]3[C][C](C([C])(C([C])([C][C])[C]3[C]([C]C12[C])[O])[O])[O])[C]([C])[C] 436.35526001599993 CNP0218132 C27H48O4 57.0698:[C4H9]+;81.0697:[C6H9]+;83.0839:[C6H11]+;85.0653:[C5H9O]+;95.0854:[C7H11]+;97.1014:[C7H14-H]+;109.1006:[C8H13]+;123.117:[C9H15]+;183.1736:[C12H21O+H]+H+;223.1356:[C13H20O3-H]+;405.3351:[C26H46O3-H]+ UHFFFAOYSA SGIUWJFIDDJBAS 161.07831775232188 57.0698_666.0;81.0697_666.0;83.0839_344.1;85.0653_222.0;95.0854_888.0;97.1014_227.6;109.1006_777.0;123.117_249.8;183.1736_888.0;223.1356_255.3;405.3351_238.7 11 21 1889 1889_CNP0218132 0.7935351364555013 0.5178668160417327 InChI=1S/C27H48O4/c1-17(2)7-6-8-18(3)20-9-10-21-24(20,4)13-12-22-25(21,5)16-23(29)27(31)15-19(28)11-14-26(22,27)30/h17-23,28-31H,6-16H2,1-5H3 348.0;1044.0;1044.0;796.0;1392.0;1044.0;796.0;1044.0;1044.0;1592.0;1156.0 2 57.0698:[C]([C])([C])[C];81.0697:[C]1[C][C][C]([C])[C]1;83.0839:[C]([C])[C]([C])[C][C];85.0653:[C]([C])[C]([C][C])[O];95.0854:[C]1[C][C]C([C])([C])[C]1;97.1014:[C]([C][C][C][C])[C][C];109.1006:[C]1[C][C]([C][C])[C]([C])[C]1;123.117:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;183.1736:[C]([C])[C]1[C]([C])[C][C][C]C1([C])[C][C][O];223.1356:[C][C][C]1[C]([C])[C][C](C2([C][C][C][C]C12[O])[O])[O];405.3351:[C]([C][C][C]([C])[C]1[C][C][C]2C1([C])[C][C][C]3C2([C])[C][C](C([C])(C3([C][C])[O])[O])[O])[C]([C])[C] 436.35526001599993 CNP0211967 C27H48O4 57.0698:[C4H9]+;81.0697:[C6H9]+;83.0839:[C6H11]+;85.0653:[C5H8O]+H+;95.0854:[C7H11]+;97.1014:[C7H14-H]+;109.1006:[C8H13]+;123.117:[C9H15]+;183.1736:[C12H20O+2H]+H+;223.1356:[C13H20O3-H]+;405.3351:[C26H46O3-H]+ UHFFFAOYSA GICGORUSJDCUAC 157.0381750048165 57.0698_666.0;81.0697_666.0;83.0839_344.1;85.0653_222.0;95.0854_888.0;97.1014_227.6;109.1006_777.0;123.117_249.8;183.1736_888.0;223.1356_255.3;405.3351_238.7 11 21 1889 1889_CNP0211967 0.7902712059604416 0.4385747740746607 InChI=1S/C27H48O4/c1-17(2)7-6-8-18(3)20-9-10-21-22-15-23(29)27(31)16-19(28)11-12-25(27,5)26(22,30)14-13-24(20,21)4/h17-23,28-31H,6-16H2,1-5H3 348.0;1044.0;1044.0;796.0;1392.0;1044.0;796.0;1044.0;1044.0;1156.0 2 57.0698:[C]([C])([C])[C];81.0697:[C]1[C][C][C]([C])[C]1;83.0839:[C]([C])[C]([C])[C][C];85.0653:[C]([C][C][O])[C][C];95.0854:[C]1[C][C]C([C])([C])[C]1;97.1014:[C]([C][C][C][C])[C][C];109.1006:[C]1[C][C]([C][C])[C]([C])[C]1;123.117:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;223.1356:[C]1[C][C][C]C2([C]([C][C]C([C][C])(C12[C])[O])[O])[O];405.3351:[C]([C][C][C]([C])[C]1[C][C][C]2[C]3[C][C](C([C])(C([C])([C][C])C3([C][C]C12[C])[O])[O])[O])[C]([C])[C] 436.35526001599993 CNP0227199 C27H48O4 57.0698:[C4H9]+;81.0697:[C6H9]+;83.0839:[C6H11]+;85.0653:[C5H9O]+;95.0854:[C7H11]+;97.1014:[C7H14-H]+;109.1006:[C8H13]+;123.117:[C9H15]+;223.1356:[C13H20O3-H]+;405.3351:[C26H46O3-H]+ UHFFFAOYSA UTDFXFIVTXMDIP 132.99361919008197 57.0698_666.0;81.0697_666.0;83.0839_344.1;85.0653_222.0;95.0854_888.0;97.1014_227.6;109.1006_777.0;123.117_249.8;223.1356_255.3;405.3351_238.7 10 21 1889 1889_CNP0227199 0.7708462094025041 0.4385747740746607 InChI=1S/C27H48O4/c1-16(2)7-6-8-17(3)20-9-10-21-19-14-24(30)27(31)15-18(28)13-23(29)26(27,5)22(19)11-12-25(20,21)4/h16-24,28-31H,6-15H2,1-5H3 348.0;1044.0;1044.0;796.0;1392.0;1044.0;796.0;1044.0;1044.0;1156.0 2 57.0698:[C]([C])([C])[C];81.0697:[C]1[C][C][C]([C])[C]1;83.0839:[C]([C])[C]([C])[C][C];85.0653:[C]([C][C][O])[C][C];95.0854:[C]1[C][C]C([C])([C])[C]1;97.1014:[C]([C][C][C][C])[C][C];109.1006:[C]1[C][C]([C][C])[C]([C])[C]1;123.117:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;223.1356:[C][C][C]1[C][C][C](C2([C][C][C][C](C12[C])[O])[O])[O];405.3351:[C]([C][C][C]([C])[C]1[C][C][C]2[C]3[C][C](C([C])(C([C])([C]3[C][C]C12[C])[C]([C])[O])[O])[O])[C]([C])[C] 436.35526001599993 CNP0275692 C27H48O4 57.0698:[C4H9]+;81.0697:[C6H9]+;83.0839:[C6H11]+;85.0653:[C5H8O]+H+;95.0854:[C7H11]+;97.1014:[C7H14-H]+;109.1006:[C8H13]+;123.117:[C9H15]+;223.1356:[C13H20O3-H]+;405.3351:[C26H46O3-H]+ UHFFFAOYSA XPENJPIHMUNSFA 132.99361919008197 57.0698_666.0;81.0697_666.0;83.0839_344.1;85.0653_222.0;95.0854_888.0;97.1014_227.6;109.1006_777.0;123.117_249.8;223.1356_255.3;405.3351_238.7 10 21 1889 1889_CNP0275692 0.7708462094025041 0.3734387844482722 InChI=1S/C27H48O4/c1-15(2)12-23(29)25(31)16(3)19-8-9-20-18-7-6-17-13-22(28)24(30)14-27(17,5)21(18)10-11-26(19,20)4/h15-25,28-31H,6-14H2,1-5H3 348.0;1044.0;1144.0;796.0;1044.0;1044.0;1144.0;1044.0;1044.0 2 57.0698:[C]([C])([C])[C];81.0697:[C]1[C][C][C]([C])[C]1;83.0839:[C]1[C][C][C]([C])[C]1;85.0653:[C]([C])([C][C])[C][O];95.0854:[C]1[C][C]C([C])([C])[C]1;97.1014:[C]1[C][C]C([C])([C])[C]1;109.1006:[C]1[C][C]C([C])([C][C])[C]1;123.117:[C]1[C][C]([C][C])C([C])([C])[C]1;405.3351:[C]1[C][C]([C])C([C])([C][C][O])[C]2[C][C]C3([C])[C]([C][C][C]3[C]12)[C]([C])[C]([C]([C][C]([C])[C])[O])[O] 436.35526001599993 CNP0245351 C27H48O4 57.0698:[C4H9]+;81.0697:[C6H9]+;83.0839:[C6H9+H]+H+;85.0653:[C5H9O]+;95.0854:[C7H11]+;97.1014:[C7H11+H]+H+;109.1006:[C8H13]+;123.117:[C9H15]+;405.3351:[C26H46O3-H]+ UHFFFAOYSA LCZMVUQKRUXUPG 113.24175129430932 57.0698_666.0;81.0697_666.0;83.0839_344.1;85.0653_222.0;95.0854_888.0;97.1014_227.6;109.1006_777.0;123.117_249.8;405.3351_238.7 9 21 1889 1889_CNP0245351 0.8015019153417154 1.0 InChI=1S/C28H50N2O4/c1-21-25-19-17-23(29-21)13-9-5-3-8-12-16-28(32)34-26-20-18-24(30-22(26)2)14-10-6-4-7-11-15-27(31)33-25/h21-26,29-30H,3-20H2,1-2H3/p+2 696.0;796.0;696.0;1549.0;1549.0;1449.0;808.0;808.0;1256.0;1256.0;1256.0;753.0;653.0;753.0 2 57.0692:[C]([C])[C][C];83.0866:[C]([C][C][C][C])[C];85.1013:[C]([C][C][C][C])[C];95.085:[C]([C])[C][C][C][C][C];109.1008:[C]([C][C])[C][C][C][C][C];111.0418:[C]([C][C])[C]OC([C])=O;113.0597:[C][C][C][C][C]C(=O)[O];127.0748:[C]([C][C][C][C]C(=O)[O])[C];267.1581:[C]([C][C][C][C]C(=O)[O])[C][C][C]1[C][C][C]([C][N+]1)O[C]=O;295.1884:[C]([C][C][C][C]C(=O)[O])[C][C][C]1[C][C][C]([C][N+]1)OC([C][C])=O;309.2047:[C]([C][C][C][C]C(=O)[O])[C][C][C]1[C][C][C]([C][N+]1)OC([C][C][C])=O;435.3488:[C]1[C][C][C][C]C(=O)O[C]2[C][C][C]([C][C][C][C][C][C][C]C(=O)O[C][C][C][C][C][C]1)[N+][C]2[C];453.362:[C]1[C][C][C][C]C(=O)O[C]2[C][C][C]([C][C][C][C][C][C][C]C(=O)O[C][C][C][C]([C][C]1)[N+])[N+][C]2[C];454.3634:[C]1[C][C][C][C]C(=O)O[C]2[C][C][C]([C][C][C][C][C][C][C]C(=O)O[C][C][C][C]([C][C]1)[N+])[N+][C]2[C] 480.39161098418 CNP0051346 C28H52N2O4+2 57.0692:[C4H8]+H+;83.0866:[C6H12-H]+;85.1013:[C6H12]+H+;95.085:[C7H13-2H]+;109.1008:[C8H15-2H]+;111.0418:[C6H8O2-H]+;113.0597:[C6H10O2-H]+;127.0748:[C7H12O2-H]+;267.1581:[C14H23NO4-2H]+;295.1884:[C16H27NO4-2H]+;309.2047:[C17H29NO4-2H]+;435.3488:[C26H46NO4-H]+;453.362:[C26H48N2O4]+H+;454.3634:[C26H48N2O4+H]+H+ UHFFFAOYSA AMSCMASJCYVAIF 402.838423029626 57.0692_199.8;83.0866_330.1;85.1013_299.7;95.085_564.7;109.1008_238.9;111.0418_178.1;113.0597_408.3;127.0748_221.5;267.1581_173.7;295.1884_173.7;309.2047_412.6;435.3488_212.8;453.362_781.8;454.3634_312.7 14 26 1892 1892_CNP0051346 0.9992426829488211 0.7103252878743568 InChI=1S/C33H52O2/c1-10-27(34)35-26-15-17-31(7)24(29(26,4)5)14-18-33(9)25(31)12-11-23-28-22(21(2)3)13-16-30(28,6)19-20-32(23,33)8/h10,22-26,28H,1-2,11-20H2,3-9H3 1156.0;696.0;1291.0;1156.0;348.0;1044.0;1044.0;796.0;696.0;696.0 2 57.0692:[C]([C])([C])[C];83.0866:[C][C][C]C(=[C])[C];85.1013:[C][C][C][C]([C])[C];95.085:[C]1[C][C][C]C1([C])[C];109.1008:[C]1[C][C][C]C1([C])[C][C];111.0418:[C](=[C])C(=O)O[C][C][C];113.0597:[C](=[C])C(=O)O[C][C][C];127.0748:[C](=[C])C(=O)O[C][C]([C])[C];435.3488:[C]1[C][C]2[C]3[C]([C][C]C3([C])[C][C]C2([C])C4([C])[C][C][C]5C([C])([C])[C]([C][C]C5([C])[C]14)O[C])C(=[C])[C];453.362:[C]1[C][C]2[C]3[C]([C][C]C3([C])[C][C]C2([C])C4([C])[C][C][C]5C([C])([C])[C]([C][C]C5([C])[C]14)O[C]=O)C(=[C])[C] 480.396730904 CNP0188017 C33H52O2 57.0692:[C4H7+H]+H+;83.0866:[C6H10]+H+;85.1013:[C6H11+H]+H+;95.085:[C7H11]+;109.1008:[C8H13]+;111.0418:[C6H8O2-H]+;113.0597:[C6H8O2]+H+;127.0748:[C7H10O2]+H+;435.3488:[C31H49O-2H]+;453.362:[C31H49O2]+ UHFFFAOYSA WFIAPDCVMHHJMZ 286.14631880537104 57.0692_199.8;83.0866_330.1;85.1013_299.7;95.085_564.7;109.1008_238.9;111.0418_178.1;113.0597_408.3;127.0748_221.5;435.3488_212.8;453.362_781.8 10 26 1892 1892_CNP0188017 0.9635581302622548 0.7078244455384911 InChI=1S/C33H52O2/c1-10-30(6)25-14-18-33(9)26(31(25,7)17-15-27(30)35-23(4)34)12-11-24-28-22(3)21(2)13-16-29(28,5)19-20-32(24,33)8/h10-11,21-22,25-28H,1,12-20H2,2-9H3 696.0;796.0;696.0;1291.0;348.0;1056.0;1044.0;1044.0;1044.0;696.0 2 57.0692:[C]([C])[C][C];83.0866:[C][C][C]([C])[C][C];85.1013:[C][C][C]([C])[C][C];95.085:[C](=[C])[C]([C])[C][C][C];109.1008:[C]1[C][C][C]([C])[C][C]1[C];111.0418:[C](=[C])[C]([C])[C]O[C]=O;113.0597:C([C])(=O)O[C]([C])[C][C];127.0748:[C](=[C])[C]([C])[C]OC([C])=O;435.3488:[C]1[C]=C2[C]3[C]([C])[C]([C])[C][C]C3([C])[C][C]C2([C])C4([C])[C][C][C]5[C]([C])[C]([C][C]C5([C])[C]14)O[C][C];453.362:[C]1[C]=C2[C]3[C]([C])[C]([C])[C][C]C3([C])[C][C]C2([C])C4([C])[C][C][C]5[C]([C])[C]([C][C]C5([C])[C]14)OC([C])=O 480.396730904 CNP0275127 C33H52O2 57.0692:[C4H8]+H+;83.0866:[C6H12-H]+;85.1013:[C6H12]+H+;95.085:[C7H11]+;109.1008:[C8H13]+;111.0418:[C6H7O2]+;113.0597:[C6H9O2]+;127.0748:[C7H10O2]+H+;435.3488:[C31H49O-2H]+;453.362:[C31H49O2]+ UHFFFAOYSA UNUJHSZZVXWKBY 285.1388834225452 57.0692_199.8;83.0866_330.1;85.1013_299.7;95.085_564.7;109.1008_238.9;111.0418_178.1;113.0597_408.3;127.0748_221.5;435.3488_212.8;453.362_781.8 10 26 1892 1892_CNP0275127 1.0 0.6691477946082105 InChI=1S/C33H52O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-33(34)35-26-30-23-24-31-28(4)21-22-29(27(2)3)25-32(30)31/h21,23-25,29H,2,5-20,22,26H2,1,3-4H3 348.0;796.0;348.0;1091.0;448.0;1144.0;696.0;1044.0;796.0;796.0 2 57.0692:[C]([C])[C][C];83.0866:[C]([C])[C][C][C][C];85.1013:[C]([C])[C][C][C][C];95.085:[C]([C]=[C][C])[C][C]=[C];109.1008:[C]([C]=[C][C])[C]C(=[C])[C];111.0418:[C]([C])C(=O)O[C][C]=[C];113.0597:[C]([C])[C][C]C(=O)O[C];127.0748:[C]([C])[C][C][C]C(=O)O[C];435.3488:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C]O[C]C1=[C][C]=C2C([C])=[C][C][C]([C]=C12)C(=[C])[C];453.362:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C]C(=O)O[C]C1=[C][C]=C2C([C])=[C][C][C]([C]=C12)C(=[C])[C] 480.396730904 CNP0291325 C33H52O2 57.0692:[C4H9]+;83.0866:[C6H12-H]+;85.1013:[C6H13]+;95.085:[C7H9+H]+H+;109.1008:[C8H12]+H+;111.0418:[C6H7O2]+;113.0597:[C6H10O2-H]+;127.0748:[C7H12O2-H]+;435.3488:[C31H47O]+;453.362:[C31H47O2+H]+H+ UHFFFAOYSA JJOMKEHSADWVHT 269.5584423537236 57.0692_199.8;83.0866_330.1;85.1013_299.7;95.085_564.7;109.1008_238.9;111.0418_178.1;113.0597_408.3;127.0748_221.5;435.3488_212.8;453.362_781.8 10 26 1892 1892_CNP0291325 0.9010345727560757 0.5932197910143929 InChI=1S/C33H52O2/c1-10-25(21(2)3)12-11-22(4)26-15-19-33(9)29-14-13-27-23(5)30(35-24(6)34)17-18-31(27,7)28(29)16-20-32(26,33)8/h10,14,16,21-23,26-27,30H,11-13,15,17-20H2,1-9H3 696.0;348.0;448.0;1455.0;612.0;796.0;1044.0;1244.0;796.0;796.0 2 57.0692:[C][C][C][C];83.0866:[C]([C])=[C][C]([C])[C];85.1013:[C]([C])=[C][C]([C])[C];95.085:[C]([C])C(=[C])[C]([C])[C];109.1008:[C]([C])=[C][C][C][C]([C])[C];111.0418:[C][C][C]([C])OC([C])=O;113.0597:[C]([C])[C]([C])OC([C])=O;127.0748:[C][C][C]([C][C])OC([C])=O;435.3488:[C]([C][C]([C])[C]1[C][C]C2([C])C3=[C][C][C]4[C]([C])[C]([C][C]C4([C])C3=[C][C]C12[C])O[C][C])[C][C]([C])[C];453.362:[C]([C][C]([C])[C]1[C][C]C2([C])C3=[C][C][C]4[C]([C])[C]([C][C]C4([C])C3=[C][C]C12[C])OC([C])=O)[C][C]([C])[C] 480.396730904 CNP0307285 C33H52O2 57.0692:[C4H8]+H+;83.0866:[C6H11]+;85.1013:[C6H11+H]+H+;95.085:[C7H12-H]+;109.1008:[C8H13]+;111.0418:[C6H9O2-2H]+;113.0597:[C6H10O2-H]+;127.0748:[C7H12O2-H]+;435.3488:[C31H48O-H]+;453.362:[C31H48O2]+H+ UHFFFAOYSA WOELIUJRRDMYNG 238.9717251222024 57.0692_199.8;83.0866_330.1;85.1013_299.7;95.085_564.7;109.1008_238.9;111.0418_178.1;113.0597_408.3;127.0748_221.5;435.3488_212.8;453.362_781.8 10 26 1892 1892_CNP0307285 0.9079189094891064 0.5673190645889615 InChI=1S/C33H52O2/c1-21(2)22(3)11-12-23(4)25-15-19-33(10)27-13-14-28-30(6,7)29(35-24(5)34)17-18-31(28,8)26(27)16-20-32(25,33)9/h13,16,21,23,25,28-29H,3,11-12,14-15,17-20H2,1-2,4-10H3 696.0;348.0;448.0;1539.0;696.0;1044.0;796.0;1244.0;796.0;796.0 2 57.0692:[C]([C])[C][C];83.0866:[C]([C])([C])C(=[C])[C];85.1013:[C]([C])([C])C(=[C])[C];95.085:[C]([C][C]=[C])[C]([C])[C];109.1008:[C]([C]C(=[C])[C][C])[C][C];111.0418:[C]([C])([C]([C])[C])O[C]=O;113.0597:C([C])(=O)O[C][C]([C])[C];127.0748:C([C])(=O)O[C]([C])[C]([C])[C];435.3488:[C]([C]C(=[C])[C]([C])[C])[C]([C])[C]C1([C])[C][C]=C2C(=[C][C][C]3C([C])([C])[C]([C][C]C23[C])O[C][C])[C]1[C];453.362:[C]([C]C(=[C])[C]([C])[C])[C]([C])[C]C1([C])[C][C]=C2C(=[C][C][C]3C([C])([C])[C]([C][C]C23[C])OC([C])=O)[C]1[C] 480.396730904 CNP0160187 C33H52O2 57.0692:[C4H8]+H+;83.0866:[C6H11]+;85.1013:[C6H11+H]+H+;95.085:[C7H11]+;109.1008:[C8H14-H]+;111.0418:[C6H9O2-2H]+;113.0597:[C6H10O2-H]+;127.0748:[C7H12O2-H]+;435.3488:[C31H48O-H]+;453.362:[C31H48O2]+H+ UHFFFAOYSA PNIQIVJSZQAUEU 228.53791733365983 57.0692_199.8;83.0866_330.1;85.1013_299.7;95.085_564.7;109.1008_238.9;111.0418_178.1;113.0597_408.3;127.0748_221.5;435.3488_212.8;453.362_781.8 10 26 1892 1892_CNP0160187 0.8943277600913909 0.5586941730574143 InChI=1S/C33H52O2/c1-21(2)27(31(5,6)7)13-10-22(3)28-14-15-29-26-12-11-24-20-25(35-23(4)34)16-18-32(24,8)30(26)17-19-33(28,29)9/h10-11,13,22,25-30H,1,12,14-20H2,2-9H3 348.0;896.0;1060.0;1539.0;696.0;796.0;696.0;1392.0;796.0;1392.0 2 57.0692:[C]([C])([C])[C];83.0866:[C](=[C])[C]C(=[C])[C];85.1013:[C]([C])C([C])([C])[C];95.085:[C](=[C])[C]C([C])([C])[C];109.1008:[C](=[C][C][C])[C]C(=[C])[C];111.0418:C([C])(=O)O[C][C][C]=[C];113.0597:[C][C][C]([C])OC([C])=O;127.0748:[C]([C][C]OC([C])=O)[C][C];435.3488:[C]1[C]=C([C][C]O[C][C])[C]([C])[C]2[C][C]C3([C])[C]([C][C][C]3[C]12)[C]([C])[C]=[C][C](C(=[C])[C])C([C])([C])[C];453.362:[C]1[C]=C([C][C]OC([C])=O)[C]([C])[C]2[C][C]C3([C])[C]([C][C][C]3[C]12)[C]([C])[C]=[C][C](C(=[C])[C])C([C])([C])[C] 480.396730904 CNP0139571 C33H52O2 57.0692:[C4H9]+;83.0866:[C6H8+2H]+H+;85.1013:[C6H11+H]+H+;95.085:[C7H12-H]+;109.1008:[C8H12]+H+;111.0418:[C6H7O2]+;113.0597:[C6H10O2-H]+;127.0748:[C7H11O2]+;435.3488:[C31H48O-H]+;453.362:[C31H48O2]+H+ UHFFFAOYSA PWWUKOGQXODHSI 225.06347963028975 57.0692_199.8;83.0866_330.1;85.1013_299.7;95.085_564.7;109.1008_238.9;111.0418_178.1;113.0597_408.3;127.0748_221.5;435.3488_212.8;453.362_781.8 10 26 1892 1892_CNP0139571 0.9146388774911466 0.5576097737422844 InChI=1S/C33H52O2/c1-21-19-23-24-20-28(3,4)15-16-30(24,7)17-18-32(23,9)33(10)14-11-25-29(5,6)26(35-22(2)34)12-13-31(25,8)27(21)33/h19,24-27H,1,11-18,20H2,2-10H3 696.0;796.0;696.0;1539.0;696.0;1392.0;1044.0;1244.0;796.0;796.0 2 57.0692:[C]([C])([C])[C];83.0866:[C][C]C([C])([C])[C];85.1013:[C][C]C([C])([C])[C];95.085:[C]([C])[C]([C])[C][C]=[C];109.1008:[C]1[C][C]([C])[C][C][C]1[C];111.0418:[C]([C])([C]([C])[C])O[C]=O;113.0597:C([C])(=O)O[C][C]([C])[C];127.0748:C([C])(=O)O[C]([C])[C]([C])[C];435.3488:[C]1[C][C](C([C])([C])[C]C1([C])[C]2C(=[C])[C]=C3[C]4[C]C([C])([C])[C][C]C4([C])[C][C]C3([C])[C]2[C])O[C][C];453.362:[C]1[C][C](C([C])([C])[C]C1([C])[C]2C(=[C])[C]=C3[C]4[C]C([C])([C])[C][C]C4([C])[C][C]C3([C])[C]2[C])OC([C])=O 480.396730904 CNP0201562 C33H52O2 57.0692:[C4H8]+H+;83.0866:[C6H12-H]+;85.1013:[C6H12]+H+;95.085:[C7H10]+H+;109.1008:[C8H13]+;111.0418:[C6H9O2-2H]+;113.0597:[C6H10O2-H]+;127.0748:[C7H12O2-H]+;435.3488:[C31H48O-H]+;453.362:[C31H48O2]+H+ UHFFFAOYSA GYBGMFIACVMBNN 224.6266419202484 57.0692_199.8;83.0866_330.1;85.1013_299.7;95.085_564.7;109.1008_238.9;111.0418_178.1;113.0597_408.3;127.0748_221.5;435.3488_212.8;453.362_781.8 10 26 1892 1892_CNP0201562 0.8869979796820764 0.5542736911730002 InChI=1S/C33H52O2/c1-21(2)23(4)31(6,7)17-14-22(3)28-12-13-29-27-11-10-25-20-26(35-24(5)34)15-18-32(25,8)30(27)16-19-33(28,29)9/h10,14,17,21-22,26-30H,4,11-13,15-16,18-20H2,1-3,5-9H3 896.0;1060.0;1508.0;1539.0;696.0;696.0;960.0;1392.0;796.0;1392.0 2 57.0692:[C]([C])[C]=[C];83.0866:[C](=[C])C([C])([C])[C];85.1013:[C][C][C][C]([C])[C];95.085:[C](=[C])C([C])([C])[C]=[C];109.1008:[C]([C])C(=[C])C([C])([C])[C];111.0418:C([C])(=O)O[C][C][C]=[C];113.0597:[C][C][C]([C])OC([C])=O;127.0748:[C]([C][C]OC([C])=O)[C][C];435.3488:[C]1[C]=C([C][C]O[C][C])[C]([C])[C]2[C][C]C3([C])[C]([C][C][C]3[C]12)[C]([C])[C]=[C]C([C])([C])C(=[C])[C]([C])[C];453.362:[C]1[C]=C([C][C]OC([C])=O)[C]([C])[C]2[C][C]C3([C])[C]([C][C][C]3[C]12)[C]([C])[C]=[C]C([C])([C])C(=[C])[C]([C])[C] 480.396730904 CNP0268462 C33H52O2 57.0692:[C4H6+2H]+H+;83.0866:[C6H9+H]+H+;85.1013:[C6H10+2H]+H+;95.085:[C7H10]+H+;109.1008:[C8H13]+;111.0418:[C6H7O2]+;113.0597:[C6H10O2-H]+;127.0748:[C7H11O2]+;435.3488:[C31H48O-H]+;453.362:[C31H48O2]+H+ UHFFFAOYSA PLTYJOPJTHWQOG 223.2827396789413 57.0692_199.8;83.0866_330.1;85.1013_299.7;95.085_564.7;109.1008_238.9;111.0418_178.1;113.0597_408.3;127.0748_221.5;435.3488_212.8;453.362_781.8 10 26 1892 1892_CNP0268462 0.9123192734493859 1.0 InChI=1S/C24H44N6O2/c1-2-3-4-5-6-7-8-9-10-14-20-22(21-15-13-17-30(21)24(25)29-20)23(31)32-18-12-11-16-27-19-28-26/h19-20H,2-18,26H2,1H3,(H2,25,29)(H,27,28) 1201.0;1201.0;796.0;1113.0;405.0 2 81.0686:[C]([C])[C][C][C][C];95.0848:[C]([C])[C][C][C][C][C];97.1001:[C]([C])[C][C][C][C][C];123.0425:[C]1[C][C][N]C1=[C]C(=O)[O];419.3454:[C]([C])[C][C][C][C][C][C][C][C][C][C]1C(=C2[C][C][C]N2C(=[N])[N]1)C(=O)O[C][C][C][C]N=[C] 448.352574648 CNP0053443 C24H44N6O2 81.0686:[C6H11-2H]+;95.0848:[C7H13-2H]+;97.1001:[C7H14-H]+;123.0425:[C6H6NO2-H]+;419.3454:[C24H41N4O2+H]+H+ UHFFFAOYSA XOIOXNHDDFEMFF 212.71222502891905 81.0686_381.4;95.0848_490.4;97.1001_454.1;123.0425_499.5;419.3454_799.2 5 10 1903 1903_CNP0053443 0.7206172207838255 0.8459235143355098 InChI=1S/C28H48O4/c1-17(2)18(3)7-8-19(4)22-9-10-23(27(22,5)13-14-29)21-16-25(31)24-15-20(30)11-12-28(24,6)26(21)32/h7-8,17-25,29-31H,9-16H2,1-6H3 796.0;1256.0;1044.0;348.0;1244.0;696.0 2 81.0686:[C]=[C][C]([C])[C][C];91.0543:[C]1[C][C][C][C][C]1[C];95.0848:[C](=[C])[C]([C])[C][C][C];97.1001:[C]=[C][C]([C])[C]([C])[C];123.0425:[C]1[C][C]([C][C]([C])C1=O)[O];419.3454:[C](=[C][C]([C])[C]([C])[C])[C]([C])[C]1[C][C][C]([C]2[C][C]([C]([C])C([C])([C][C])C2=O)[O])C1([C])[C][C][O] 448.35526001599993 CNP0431583 C28H48O4 81.0686:[C6H10-H]+;91.0543:[C7H9-2H]+;95.0848:[C7H11]+;97.1001:[C7H13]+;123.0425:[C7H9O2-2H]+;419.3454:[C27H46O3]+H+ UHFFFAOYSA MNYMBHVNPKVRGI 179.938272938589 81.0686_381.4;91.0543_599.4;95.0848_490.4;97.1001_454.1;123.0425_499.5;419.3454_799.2 6 10 1903 1903_CNP0431583 1.0 0.819394235758474 InChI=1S/C28H48O4/c1-16(2)17(3)7-8-18(4)21-9-10-22-20-14-25(31)28(32)15-19(29)13-24(30)27(28,6)23(20)11-12-26(21,22)5/h17-25,29-32H,1,7-15H2,2-6H3 796.0;1044.0;348.0;1256.0;696.0 2 81.0686:[C][C][C]([C])[C]=[C];95.0848:[C]1[C][C]C([C])([C])[C]1;97.1001:[C][C][C]([C])C(=[C])[C];123.0425:[C]1[C][C]([C]([C])[C]([C]1)[O])[O];419.3454:[C]([C][C]([C])C(=[C])[C])[C]([C])[C]1[C][C][C]2[C]3[C][C](C([C])(C([C])([C]3[C][C]C12[C])[C]([C])[O])[O])[O] 448.35526001599993 CNP0018469 C28H48O4 81.0686:[C6H10-H]+;95.0848:[C7H11]+;97.1001:[C7H13]+;123.0425:[C7H9O2-2H]+;419.3454:[C27H46O3]+H+ UHFFFAOYSA ZFOHABSAPGXGJH 174.2951710640557 81.0686_381.4;95.0848_490.4;97.1001_454.1;123.0425_499.5;419.3454_799.2 5 10 1903 1903_CNP0018469 0.9428635816685791 0.819394235758474 InChI=1S/C28H48O4/c1-16(2)17(3)7-8-18(4)21-9-10-22-20-14-25(31)28(32)15-19(29)13-24(30)27(28,6)23(20)11-12-26(21,22)5/h16,18-25,29-32H,3,7-15H2,1-2,4-6H3 796.0;1044.0;348.0;1256.0;696.0 2 81.0686:[C][C]C(=[C])[C][C];95.0848:[C]([C][C]=[C])[C]([C])[C];97.1001:[C][C]C(=[C])[C]([C])[C];123.0425:[C]1[C][C]([C]([C])[C]([C]1)[O])[O];419.3454:[C]([C]C(=[C])[C]([C])[C])[C]([C])[C]1[C][C][C]2[C]3[C][C](C([C])(C([C])([C]3[C][C]C12[C])[C]([C])[O])[O])[O] 448.35526001599993 CNP0189076 C28H48O4 81.0686:[C6H10-H]+;95.0848:[C7H11]+;97.1001:[C7H13]+;123.0425:[C7H9O2-2H]+;419.3454:[C27H46O3]+H+ UHFFFAOYSA CXPIFTPKWGXGCI 174.2951710640557 81.0686_381.4;95.0848_490.4;97.1001_454.1;123.0425_499.5;419.3454_799.2 5 10 1903 1903_CNP0189076 0.9428635816685791 0.819394235758474 InChI=1S/C28H48O4/c1-17(2)18(3)6-7-19(4)22-8-9-23-21-14-25(31)28(32)15-20(30)10-13-27(28,16-29)24(21)11-12-26(22,23)5/h17,19-25,29-32H,3,6-16H2,1-2,4-5H3 796.0;1044.0;348.0;1256.0;696.0 2 81.0686:[C][C]C(=[C])[C][C];95.0848:[C]([C][C]=[C])[C]([C])[C];97.1001:[C][C]C(=[C])[C]([C])[C];123.0425:[C]1[C][C]([C][C]([C]1[C])[O])[O];419.3454:[C]([C]C(=[C])[C]([C])[C])[C]([C])[C]1[C][C][C]2[C]3[C][C](C([C])(C([C][C])([C][O])[C]3[C][C]C12[C])[O])[O] 448.355260016 CNP0394537 C28H48O4 81.0686:[C6H10-H]+;95.0848:[C7H11]+;97.1001:[C7H13]+;123.0425:[C7H9O2-2H]+;419.3454:[C27H46O3]+H+ UHFFFAOYSA YHXSSRWVHUDCDJ 174.2951710640557 81.0686_381.4;95.0848_490.4;97.1001_454.1;123.0425_499.5;419.3454_799.2 5 10 1903 1903_CNP0394537 0.9428635816685791 0.8071839736227521 InChI=1S/C28H48O4/c1-16(7-8-17(2)26(3,4)32)21-11-12-22-20-10-9-18-13-19(29)14-24(31)28(18,6)25(20)23(30)15-27(21,22)5/h9,16-17,19-25,29-32H,7-8,10-15H2,1-6H3 908.0;908.0;708.0;1244.0;696.0 2 81.0686:[C]([C])([C])[C]([C])[C];95.0848:[C]([C])[C]([C])[C]([C])[C];97.1001:[C]([C])[C]([C])[C]([C])[C];123.0425:C1(=[C])[C][C]([C][C]([C]1)[O])[O];419.3454:[C]([C][C]([C])[C]1[C][C][C]2[C]3[C][C]=C([C])C([C])([C]([C])[O])[C]3[C]([C]C12[C])[O])[C]([C])C([C])([C])[O] 448.35526001599993 CNP0430643 C28H48O4 81.0686:[C6H11-2H]+;95.0848:[C7H13-2H]+;97.1001:[C7H13]+;123.0425:[C7H9O2-2H]+;419.3454:[C27H46O3]+H+ UHFFFAOYSA KCMLIOHNIZXHAZ 171.6978990369799 81.0686_381.4;95.0848_490.4;97.1001_454.1;123.0425_499.5;419.3454_799.2 5 10 1903 1903_CNP0430643 0.9376097942908523 0.8037976012749943 InChI=1S/C28H48O4/c1-17(7-8-18(2)25(3,4)31)21-9-10-22-20-15-24(30)28(32)16-19(29)11-14-27(28,6)23(20)12-13-26(21,22)5/h17-23,29,31-32H,7-16H2,1-6H3 908.0;908.0;708.0;1492.0;696.0 2 81.0686:[C]([C])([C])[C]([C])[C];95.0848:[C]([C])[C]([C])[C]([C])[C];97.1001:[C]([C])[C]([C])[C]([C])[C];123.0425:[C]1[C]C([C]([C]([C])[C]1)[O])=O;419.3454:[C]([C][C]([C])[C]1[C][C][C]2[C]3[C]C(C([C])(C([C])([C][C])[C]3[C][C]C12[C])[O])=O)[C]([C])C([C])([C])[O] 448.35526001599993 CNP0398888 C28H48O4 81.0686:[C6H11-2H]+;95.0848:[C7H13-2H]+;97.1001:[C7H13]+;123.0425:[C7H8O2-H]+;419.3454:[C27H46O3]+H+ UHFFFAOYSA IXFQYNIGWDSRIZ 170.97757624011194 81.0686_381.4;95.0848_490.4;97.1001_454.1;123.0425_499.5;419.3454_799.2 5 10 1903 1903_CNP0398888 0.9042783981774728 0.8029292343829079 InChI=1S/C28H48O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-32-28(31)25-22-21-23-26(29)27(25)30/h21-23,29-30H,2-20,24H2,1H3 796.0;920.0;1772.0;1191.0 2 97.1001:[C]([C])[C][C][C][C][C];123.0425:[c]1[c][c][c]c(c1[C]=O)[O];341.2646:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C]OC([c]c([c][O])[O])=O;419.3454:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]O[C]c1[c][c][c]c(c1[O])[O] 448.35526001599993 CNP0184363 C28H48O4 97.1001:[C7H14-H]+;123.0425:[C7H4O2+2H]+H+;341.2646:[C20H34O4+2H]+H+;419.3454:[C27H45O3+H]+H+ UHFFFAOYSA BFWBTIXVUPMKPV 170.79286398635475 97.1001_454.1;123.0425_499.5;341.2646_372.4;419.3454_799.2 4 10 1903 1903_CNP0184363 0.6272328833151879 0.8029292343829079 InChI=1S/C28H48O4/c1-3-24(2)20-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-23-32-28(31)25-21-19-22-26(29)27(25)30/h19,21-22,24,29-30H,3-18,20,23H2,1-2H3 796.0;920.0;1772.0;1191.0 2 97.1001:[C]([C])[C][C][C]([C])[C];123.0425:[c]1[c][c][c]c(c1[C]=O)[O];341.2646:[C]([C][C][C][C][C][C][C][C][C]OC([c]c([c][O])[O])=O)[C][C][C][C][C][C];419.3454:[C]([C][C][C][C][C][C][C][C][C]O[C]c1[c][c][c]c(c1[O])[O])[C][C][C][C][C][C][C][C]([C])[C] 448.35526001599993 CNP0299628 C28H48O4 97.1001:[C7H14-H]+;123.0425:[C7H4O2+2H]+H+;341.2646:[C20H34O4+2H]+H+;419.3454:[C27H45O3+H]+H+ UHFFFAOYSA ZUMMJNOHRJORPD 170.79286398635475 97.1001_454.1;123.0425_499.5;341.2646_372.4;419.3454_799.2 4 10 1903 1903_CNP0299628 0.6272328833151879 0.7997259990771529 InChI=1S/C28H48O4/c1-15(2)16(3)25(31)26(32)17(4)20-7-8-21-19-14-24(30)23-13-18(29)9-11-28(23,6)22(19)10-12-27(20,21)5/h15-23,25-26,29,31-32H,7-14H2,1-6H3 808.0;1044.0;1144.0;1244.0;696.0 2 81.0686:[C]([C])([C])[C]([C])[C];95.0848:[C]1[C][C]C([C])([C])[C]1;97.1001:[C]1[C][C]C([C])([C])[C]1;123.0425:[C]1[C][C]([C][C]([C]=O)[C]1)[O];419.3454:[C]1[C][C]([C]([C])[C]([C]([C]([C])[C]([C])[C])[O])[O])C2([C])[C][C][C]3[C]([C]C([C]([C])C3([C])[C][C])=O)[C]12 448.35526001599993 CNP0204072 C28H48O4 81.0686:[C6H10-H]+;95.0848:[C7H11]+;97.1001:[C7H11+H]+H+;123.0425:[C7H9O2-2H]+;419.3454:[C27H46O3]+H+ UHFFFAOYSA SBSXXCCMIWEPEE 170.11149667717646 81.0686_381.4;95.0848_490.4;97.1001_454.1;123.0425_499.5;419.3454_799.2 5 10 1903 1903_CNP0204072 0.9283646843134618 0.7986562163653032 InChI=1S/C28H48O4/c1-16(25(3,4)31)13-23(30)17(2)20-7-8-21-19-14-24-28(32-24)15-18(29)9-12-27(28,6)22(19)10-11-26(20,21)5/h16-24,29-31H,7-15H2,1-6H3 908.0;1044.0;1144.0;1244.0;696.0 2 81.0686:[C]([C])([C])[C]([C])[C];95.0848:[C]1[C][C]C([C])([C])[C]1;97.1001:[C]1[C][C]C([C])([C])[C]1;123.0425:[C]1[C][C]([C]C2([C]O2)[C]1)[O];419.3454:[C]1[C][C]([C]([C])[C]([C][C]([C])C([C])([C])[O])[O])C2([C])[C][C][C]3[C]([C][C]4C([C])(C3([C])[C][C])O4)[C]12 448.35526001599993 CNP0430813 C28H48O4 81.0686:[C6H11-2H]+;95.0848:[C7H11]+;97.1001:[C7H11+H]+H+;123.0425:[C7H9O2-2H]+;419.3454:[C27H46O3]+H+ UHFFFAOYSA KOYUOKDHYAXWHZ 169.88394081624142 81.0686_381.4;95.0848_490.4;97.1001_454.1;123.0425_499.5;419.3454_799.2 5 10 1903 1903_CNP0430813 0.9192070377425434 0.7985661661931566 InChI=1S/C28H48O4/c1-17(2)18(3)7-8-19(4)22-9-10-23(26(22,5)13-14-29)21-15-24-28(32-24)16-20(30)11-12-27(28,6)25(21)31/h17-24,29-30H,7-16H2,1-6H3 1244.0;1244.0;1044.0;1044.0;696.0 2 81.0686:[C][C][C][C]([C])[C];95.0848:[C]([C])[C]([C])[C][C][C];97.1001:[C]([C])[C]([C])[C][C][C];123.0425:[C]1[C][C]2[C]([C]([C])C1=O)O2;419.3454:[C]([C][C]([C])[C]([C])[C])[C]([C])[C]1[C][C][C]([C]2[C][C]3C([C])(C([C])([C][C])C2=O)O3)C1([C])[C][C][O] 448.35526001599993 CNP0234485 C28H48O4 81.0686:[C6H11-2H]+;95.0848:[C7H13-2H]+;97.1001:[C7H13]+;123.0425:[C7H7O2]+;419.3454:[C27H46O3]+H+ UHFFFAOYSA DIFSFFZHWQSHBX 169.8647860437599 81.0686_381.4;95.0848_490.4;97.1001_454.1;123.0425_499.5;419.3454_799.2 5 10 1903 1903_CNP0234485 0.8739785991529447 0.7963785051799956 InChI=1S/C28H48O4/c1-16(18(3)15-29)6-7-17(2)22-14-25(32)26-20-13-24(31)23-12-19(30)8-10-27(23,4)21(20)9-11-28(22,26)5/h17-26,29-32H,1,6-15H2,2-5H3 696.0;1256.0;708.0;808.0;696.0 2 81.0686:[C][C]C(=[C])[C][C];91.0543:[C]1[C][C][C][C][C]1[C];95.0848:[C][C]C(=[C])[C]([C])[C];97.1001:[C][C]C(=[C])[C]([C])[C];419.3454:[C]([C]C(=[C])[C]([C])[C][O])[C]([C])[C]1[C][C]([C]2[C]3[C][C]([C]([C])C([C])([C][C])[C]3[C][C]C12[C])[O])[O] 448.35526001599993 CNP0144826 C28H48O4 81.0686:[C6H9]+;91.0543:[C7H9-2H]+;95.0848:[C7H11]+;97.1001:[C7H11+H]+H+;419.3454:[C27H46O3]+H+ UHFFFAOYSA KZKDLDINCJUKQF 169.39944380204142 81.0686_381.4;91.0543_599.4;95.0848_490.4;97.1001_454.1;419.3454_799.2 5 10 1903 1903_CNP0144826 0.9130890571194552 0.7963785051799956 InChI=1S/C28H48O4/c1-16(2)18(15-29)7-6-17(3)22-14-25(32)26-20-13-24(31)23-12-19(30)8-10-27(23,4)21(20)9-11-28(22,26)5/h6-7,16-26,29-32H,8-15H2,1-5H3 696.0;1256.0;708.0;808.0;696.0 2 81.0686:[C](=[C])[C][C]([C])[C];91.0543:[C]1[C][C][C][C][C]1[C];95.0848:[C](=[C])[C]([C])[C]([C])[C];97.1001:[C](=[C])[C]([C])[C]([C])[C];419.3454:[C](=[C][C]([C])[C]1[C][C]([C]2[C]3[C][C]([C]([C])C([C])([C][C])[C]3[C][C]C12[C])[O])[O])[C]([C][O])[C]([C])[C] 448.355260016 CNP0244696 C28H48O4 81.0686:[C6H9]+;91.0543:[C7H9-2H]+;95.0848:[C7H11]+;97.1001:[C7H11+H]+H+;419.3454:[C27H46O3]+H+ UHFFFAOYSA OPELMUKUWKWTPN 169.39944380204142 81.0686_381.4;91.0543_599.4;95.0848_490.4;97.1001_454.1;419.3454_799.2 5 10 1903 1903_CNP0244696 0.9712360247752339 0.7963785051799956 InChI=1S/C28H48O4/c1-16(18(3)15-29)6-7-17(2)22-14-25(32)26-20-13-24(31)23-12-19(30)8-10-27(23,4)21(20)9-11-28(22,26)5/h6-7,16-26,29-32H,8-15H2,1-5H3 696.0;1256.0;708.0;808.0;696.0 2 81.0686:[C]=[C][C]([C])[C][C];91.0543:[C]1[C][C][C][C][C]1[C];95.0848:[C]=[C][C]([C])[C]([C])[C];97.1001:[C]=[C][C]([C])[C]([C])[C];419.3454:[C](=[C][C]([C])[C]([C])[C][O])[C]([C])[C]1[C][C]([C]2[C]3[C][C]([C]([C])C([C])([C][C])[C]3[C][C]C12[C])[O])[O] 448.35526001599993 CNP0252176 C28H48O4 81.0686:[C6H9]+;91.0543:[C7H9-2H]+;95.0848:[C7H11]+;97.1001:[C7H11+H]+H+;419.3454:[C27H46O3]+H+ UHFFFAOYSA DUCRVTKCYSCQLO 169.39944380204142 81.0686_381.4;91.0543_599.4;95.0848_490.4;97.1001_454.1;419.3454_799.2 5 10 1903 1903_CNP0252176 0.9583741492926112 0.795015408742173 InChI=1S/C28H48O4/c1-16(2)17(3)6-7-18(4)22-10-11-23-21-9-8-19-12-20(30)13-25(32)27(19,5)26(21)24(31)14-28(22,23)15-29/h8,16-18,20-26,29-32H,6-7,9-15H2,1-5H3 1244.0;1244.0;1044.0;1244.0;696.0 2 81.0686:[C][C][C][C]([C])[C];95.0848:[C]([C])[C]([C])[C][C][C];97.1001:[C]([C])[C]([C])[C][C][C];123.0425:C1(=[C])[C][C]([C][C]([C]1)[O])[O];419.3454:[C]([C][C]([C])[C]([C])[C])[C]([C])[C]1[C][C][C]2[C]3[C][C]=C([C])C([C])([C]([C])[O])[C]3[C]([C]C12[C][O])[O] 448.355260016 CNP0250832 C28H48O4 81.0686:[C6H11-2H]+;95.0848:[C7H13-2H]+;97.1001:[C7H13]+;123.0425:[C7H9O2-2H]+;419.3454:[C27H46O3]+H+ UHFFFAOYSA IGCWUTPKIZYENF 169.10949652582318 81.0686_381.4;95.0848_490.4;97.1001_454.1;123.0425_499.5;419.3454_799.2 5 10 1903 1903_CNP0250832 0.9164381339585683 0.7916290363944152 InChI=1S/C28H48O4/c1-16(2)17(3)7-8-18(4)22-14-23(30)25-20-13-24(31)28(32)15-19(29)9-12-27(28,6)21(20)10-11-26(22,25)5/h13,16-19,21-25,29-32H,7-12,14-15H2,1-6H3 1244.0;1244.0;1044.0;1492.0;696.0 2 81.0686:[C]([C])[C]([C])[C][C];95.0848:[C]([C][C][C])[C]([C])[C];97.1001:[C]([C][C][C])[C]([C])[C];123.0425:[C]1=[C][C]([C]([C]([C])[C]1)[O])[O];419.3454:[C]([C][C]([C])[C]([C])[C])[C]([C])[C]1[C][C]([C]2C3=[C][C](C([C])(C([C])([C][C])[C]3[C][C]C12[C])[O])[O])[O] 448.35526001599993 CNP0124334 C28H48O4 81.0686:[C6H11-2H]+;95.0848:[C7H13-2H]+;97.1001:[C7H13]+;123.0425:[C7H8O2-H]+;419.3454:[C27H46O3]+H+ UHFFFAOYSA SXIGWUNOQFOPHO 168.3891737289552 81.0686_381.4;95.0848_490.4;97.1001_454.1;123.0425_499.5;419.3454_799.2 5 10 1903 1903_CNP0124334 0.9095425808832207 0.7813383449996302 InChI=1S/C28H48O4/c1-17(2)28(32,16-29)13-8-18(3)21-6-7-22-25-23(10-12-27(21,22)5)26(4)11-9-20(30)14-19(26)15-24(25)31/h15,17-18,20-25,29-32H,6-14,16H2,1-5H3 1044.0;1520.0;1044.0;1044.0;696.0 2 81.0686:[C]1[C][C][C]([C])[C]1;91.0543:[C]1[C][C][C][C][C]1[C];95.0848:[C]1[C][C]C([C])([C])[C]1;97.1001:[C][C][C][C]([C])[C][C];419.3454:[C]1[C][C]([C]([C])[C][C]C([C][O])([C]([C])[C])[O])C2([C])[C][C][C]3[C]([C]12)[C]([C]=C([C])C3([C])[C][C])[O] 448.355260016 CNP0116860 C28H48O4 81.0686:[C6H9]+;91.0543:[C7H9-2H]+;95.0848:[C7H11]+;97.1001:[C7H13]+;419.3454:[C27H46O3]+H+ UHFFFAOYSA IOUFZQNFNWOOHO 166.20021786528451 81.0686_381.4;91.0543_599.4;95.0848_490.4;97.1001_454.1;419.3454_799.2 5 10 1903 1903_CNP0116860 0.9273990119632098 0.7801829723980436 InChI=1S/C28H48O4/c1-17(25(31)15-19(16-29)26(2,3)32)22-8-9-23-21-7-6-18-14-20(30)10-12-27(18,4)24(21)11-13-28(22,23)5/h6,17,19-25,29-32H,7-16H2,1-5H3 1044.0;1520.0;1044.0;1144.0;696.0 2 81.0686:[C]1[C][C][C]([C])[C]1;91.0543:[C]1[C][C][C][C][C]1[C];95.0848:[C]1[C][C]C([C])([C])[C]1;97.1001:[C]1[C][C]C([C])([C])[C]1;419.3454:[C]1[C]=C([C])C([C])([C][C])[C]2[C][C]C3([C])[C]([C][C][C]3[C]12)[C]([C])[C]([C][C]([C][O])C([C])([C])[O])[O] 448.35526001599993 CNP0427428 C28H48O4 81.0686:[C6H9]+;91.0543:[C7H9-2H]+;95.0848:[C7H11]+;97.1001:[C7H11+H]+H+;419.3454:[C27H46O3]+H+ UHFFFAOYSA BFMCGCIIJRFLCV 165.9544559884636 81.0686_381.4;91.0543_599.4;95.0848_490.4;97.1001_454.1;419.3454_799.2 5 10 1903 1903_CNP0427428 0.9194472448189508 0.7782282196761456 InChI=1S/C28H48O4/c1-17(2)18(3)6-7-19(4)21-8-9-22-23-15-25(31)24-14-20(30)10-11-27(24,16-29)28(23,32)13-12-26(21,22)5/h17,19-25,29-32H,3,6-16H2,1-2,4-5H3 796.0;1044.0;348.0;696.0 2 81.0686:[C][C]C(=[C])[C][C];95.0848:[C]([C][C]=[C])[C]([C])[C];97.1001:[C][C]C(=[C])[C]([C])[C];419.3454:[C]([C]C(=[C])[C]([C])[C])[C]([C])[C]1[C][C][C]2[C]3[C][C]([C]([C])C([C][C])([C][O])C3([C][C]C12[C])[O])[O] 448.35526001599993 CNP0018049 C28H48O4 81.0686:[C6H10-H]+;95.0848:[C7H11]+;97.1001:[C7H13]+;419.3454:[C27H46O3]+H+ UHFFFAOYSA IXRQKODUBYDRKP 165.53865618760733 81.0686_381.4;95.0848_490.4;97.1001_454.1;419.3454_799.2 4 10 1903 1903_CNP0018049 0.9141366511263019 0.7782282196761456 InChI=1S/C28H48O4/c1-16(2)17(3)7-8-18(4)21-9-10-22-20-13-24(31)28(32)14-19(29)11-12-27(28,6)25(20)23(30)15-26(21,22)5/h7-8,16-25,29-32H,9-15H2,1-6H3 796.0;1044.0;348.0;696.0 2 81.0686:[C]=[C][C]([C])[C][C];95.0848:[C](=[C])[C]([C])[C][C][C];97.1001:[C]=[C][C]([C])[C]([C])[C];419.3454:[C](=[C][C]([C])[C]([C])[C])[C]([C])[C]1[C][C][C]2[C]3[C][C](C([C])(C([C])([C][C])[C]3[C]([C]C12[C])[O])[O])[O] 448.35526001599993 CNP0199361 C28H48O4 81.0686:[C6H10-H]+;95.0848:[C7H11]+;97.1001:[C7H13]+;419.3454:[C27H46O3]+H+ UHFFFAOYSA JFXQCZQLWKZLTI 165.53865618760733 81.0686_381.4;95.0848_490.4;97.1001_454.1;419.3454_799.2 4 10 1903 1903_CNP0199361 0.9480243702779823 0.7782282196761456 InChI=1S/C28H48O4/c1-16(2)17(3)6-7-18(15-29)20-10-11-21-19-8-9-22-26(32)23(30)12-13-27(22,4)25(19)24(31)14-28(20,21)5/h16,18-26,29-32H,3,6-15H2,1-2,4-5H3 796.0;1044.0;348.0;696.0 2 81.0686:[C][C]C(=[C])[C][C];95.0848:[C]1[C][C]C([C])([C])[C]1;97.1001:[C][C]C(=[C])[C]([C])[C];419.3454:[C]([C]C(=[C])[C]([C])[C])[C]([C][O])[C]1[C][C][C]2[C]3[C][C][C]([C][O])C([C])([C][C])[C]3[C]([C]C12[C])[O] 448.35526001599993 CNP0284610 C28H48O4 81.0686:[C6H10-H]+;95.0848:[C7H11]+;97.1001:[C7H13]+;419.3454:[C27H46O3]+H+ UHFFFAOYSA OWQHCRABNNQOPE 165.53865618760733 81.0686_381.4;95.0848_490.4;97.1001_454.1;419.3454_799.2 4 10 1903 1903_CNP0284610 0.9144537724430533 0.7782282196761456 InChI=1S/C28H48O4/c1-16(2)17(3)7-8-18(4)20-9-10-21-23-22(12-13-26(20,21)5)27(6)14-11-19(29)15-28(27,32)25(31)24(23)30/h16,18-25,29-32H,3,7-15H2,1-2,4-6H3 796.0;1044.0;348.0;696.0 2 81.0686:[C][C]C(=[C])[C][C];95.0848:[C]([C][C]=[C])[C]([C])[C];97.1001:[C][C]C(=[C])[C]([C])[C];419.3454:[C]([C]C(=[C])[C]([C])[C])[C]([C])[C]1[C][C][C]2[C]3[C]([C][C]C12[C])C([C])([C][C])C([C])([C]([C]3[O])[O])[O] 448.35526001599993 CNP0356558 C28H48O4 81.0686:[C6H10-H]+;95.0848:[C7H11]+;97.1001:[C7H13]+;419.3454:[C27H46O3]+H+ UHFFFAOYSA CSEIKYIGVBFUKD 165.53865618760733 81.0686_381.4;95.0848_490.4;97.1001_454.1;419.3454_799.2 4 10 1903 1903_CNP0356558 0.9237230242634054 0.7782282196761456 InChI=1S/C28H48O4/c1-16(2)17(3)7-8-18(4)21-9-10-22-20-13-24(31)28(32)14-19(29)11-12-27(28,6)25(20)23(30)15-26(21,22)5/h16,18-25,29-32H,3,7-15H2,1-2,4-6H3 796.0;1044.0;348.0;696.0 2 81.0686:[C][C]C(=[C])[C][C];95.0848:[C]([C][C]=[C])[C]([C])[C];97.1001:[C][C]C(=[C])[C]([C])[C];419.3454:[C]([C]C(=[C])[C]([C])[C])[C]([C])[C]1[C][C][C]2[C]3[C][C](C([C])(C([C])([C][C])[C]3[C]([C]C12[C])[O])[O])[O] 448.35526001599993 CNP0427984 C28H48O4 81.0686:[C6H10-H]+;95.0848:[C7H11]+;97.1001:[C7H13]+;419.3454:[C27H46O3]+H+ UHFFFAOYSA CMFURINKGNDZMC 165.53865618760733 81.0686_381.4;95.0848_490.4;97.1001_454.1;419.3454_799.2 4 10 1903 1903_CNP0427984 0.9237230242634054 0.776042307103224 InChI=1S/C28H48O4/c1-16(2)17(3)7-8-18(4)21-9-10-22-20-13-25(31)28(32)15-19(29)11-12-26(28,5)23(20)14-24(30)27(21,22)6/h17-25,29-32H,1,7-15H2,2-6H3 796.0;1244.0;348.0;696.0 2 81.0686:[C][C][C]([C])[C]=[C];95.0848:[C]([C])[C]([C])[C][C][C];97.1001:[C][C][C]([C])C(=[C])[C];419.3454:[C]([C][C]([C])C(=[C])[C])[C]([C])[C]1[C][C][C]2[C]3[C][C](C([C])(C([C])([C][C])[C]3[C][C](C12[C])[O])[O])[O] 448.35526001599993 CNP0330250 C28H48O4 81.0686:[C6H10-H]+;95.0848:[C7H13-2H]+;97.1001:[C7H13]+;419.3454:[C27H46O3]+H+ UHFFFAOYSA QPSIXZTWWLBRTC 165.07368586050248 81.0686_381.4;95.0848_490.4;97.1001_454.1;419.3454_799.2 4 10 1903 1903_CNP0330250 0.9036552998913133 0.7721224281423208 InChI=1S/C28H48O4/c1-16(2)17(3)7-12-28(6,32)25-23(31)15-21-24-20(9-11-27(21,25)5)26(4)10-8-19(29)13-18(26)14-22(24)30/h14,16-17,19-25,29-32H,7-13,15H2,1-6H3 1392.0;1520.0;1392.0;1392.0;696.0 2 81.0686:C([C])(=[C])[C]([C])[C];91.0543:[C]1[C][C][C][C][C]1[C];95.0848:[C]([C])[C]([C])C([C])=[C];97.1001:[C]([C])[C]([C])[C][C][C];419.3454:[C]([C])C1([C])C([C])=[C][C]([C]2[C]1[C][C]C3([C])[C]2[C][C]([C]3C([C])([C][C][C]([C])[C]([C])[C])[O])[O])[O] 448.35526001599993 CNP0158088 C28H48O4 81.0686:[C6H8]+H+;91.0543:[C7H9-2H]+;95.0848:[C7H10]+H+;97.1001:[C7H12]+H+;419.3454:[C27H46O3]+H+ UHFFFAOYSA NAPNLPVMHUZNFG 164.23987968488473 81.0686_381.4;91.0543_599.4;95.0848_490.4;97.1001_454.1;419.3454_799.2 5 10 1903 1903_CNP0158088 0.9004791974259027 0.7687205121514036 InChI=1S/C28H48O4/c1-17(7-8-18(2)25(3,4)31)21-9-10-22-20-15-24(30)28(32)16-19(29)11-14-27(28,6)23(20)12-13-26(21,22)5/h7-8,17-24,29-32H,9-16H2,1-6H3 796.0;708.0;808.0;696.0 2 81.0686:[C](=[C][C][C])[C][C];95.0848:[C](=[C])[C]([C])[C]([C])[C];97.1001:[C](=[C])[C]([C])[C]([C])[C];419.3454:[C](=[C][C]([C])[C]1[C][C][C]2[C]3[C][C](C([C])(C([C])([C][C])[C]3[C][C]C12[C])[O])[O])[C]([C])C([C])([C])[O] 448.35526001599993 CNP0307592 C28H48O4 81.0686:[C6H10-H]+;95.0848:[C7H11]+;97.1001:[C7H11+H]+H+;419.3454:[C27H46O3]+H+ UHFFFAOYSA MDEALKHTZSTUGC 163.51625056509525 81.0686_381.4;95.0848_490.4;97.1001_454.1;419.3454_799.2 4 10 1903 1903_CNP0307592 0.9729555335390305 0.7609872390993813 InChI=1S/C28H48O4/c1-17(7-6-8-18(2)26(31)32-5)21-9-10-22-25-23(12-14-28(21,22)4)27(3)13-11-20(29)15-19(27)16-24(25)30/h17-25,29-30H,6-16H2,1-5H3 1044.0;1044.0;796.0;696.0 2 81.0686:[C]1[C][C][C]([C])[C]1;95.0848:[C]1[C][C]C([C])([C])[C]1;97.1001:[C]([C][C][C][C])[C][C];419.3454:[C]([C][C][C]([C])C(=O)O[C])[C]([C])[C]1[C][C][C]2[C]3[C]([C][C]C12[C])C([C])([C][C])[C]([C])[C][C]3[O] 448.35526001599993 CNP0276987 C28H48O4 81.0686:[C6H9]+;95.0848:[C7H11]+;97.1001:[C7H14-H]+;419.3454:[C27H46O3]+H+ UHFFFAOYSA MLFCVGMJWKXAOJ 161.87128884744342 81.0686_381.4;95.0848_490.4;97.1001_454.1;419.3454_799.2 4 10 1903 1903_CNP0276987 0.9778544348491213 0.7596581019708961 InChI=1S/C28H48O4/c1-15(2)16(3)25(31)26(32)17(4)20-9-10-21-19-8-7-18-13-23(29)24(30)14-28(18,6)22(19)11-12-27(20,21)5/h15,17-26,29-32H,3,7-14H2,1-2,4-6H3 708.0;1044.0;1144.0;696.0 2 81.0686:[C]([C])([C])C(=[C])[C];95.0848:[C]1[C][C]C([C])([C])[C]1;97.1001:[C]1[C][C]C([C])([C])[C]1;419.3454:[C]1[C][C]([C])C([C])([C][C][O])[C]2[C][C]C3([C])[C]([C][C][C]3[C]12)[C]([C])[C]([C](C(=[C])[C]([C])[C])[O])[O] 448.35526001599993 CNP0276624 C28H48O4 81.0686:[C6H8]+H+;95.0848:[C7H11]+;97.1001:[C7H11+H]+H+;419.3454:[C27H46O3]+H+ UHFFFAOYSA YCYJLHFHRKUCQX 161.58856513147478 81.0686_381.4;95.0848_490.4;97.1001_454.1;419.3454_799.2 4 10 1903 1903_CNP0276624 0.9049068153622243 0.7572545015620135 InChI=1S/C28H48O4/c1-17(2)18(3)7-8-19(4)21-9-10-22-23-15-24(30)28(32)16-20(29)11-12-26(28,6)27(23,31)14-13-25(21,22)5/h15,17-22,24,29-32H,7-14,16H2,1-6H3 1044.0;1044.0;1044.0;696.0 2 81.0686:[C]1[C][C][C]([C])[C]1;95.0848:[C]1[C][C]C([C])([C])[C]1;97.1001:[C]([C])[C]([C])[C][C][C];419.3454:[C]([C][C]([C])[C]([C])[C])[C]([C])[C]1[C][C][C]2C3=[C][C](C([C])(C([C])([C][C])C3([C][C]C12[C])[O])[O])[O] 448.35526001599993 CNP0282445 C28H48O4 81.0686:[C6H9]+;95.0848:[C7H11]+;97.1001:[C7H13]+;419.3454:[C27H46O3]+H+ UHFFFAOYSA QWCYSANJUWXUHR 161.07728994042094 81.0686_381.4;95.0848_490.4;97.1001_454.1;419.3454_799.2 4 10 1903 1903_CNP0282445 0.8843223145134753 0.7572545015620135 InChI=1S/C28H48O4/c1-16(2)17(3)7-8-18(4)20-9-10-21-23-22(12-13-26(20,21)5)27(6)14-11-19(29)15-28(27,32)24(23)25(30)31/h16-24,29,32H,7-15H2,1-6H3,(H,30,31) 1044.0;1044.0;1044.0;696.0 2 81.0686:[C]1[C][C][C]([C])[C]1;95.0848:[C]1[C][C]C([C])([C])[C]1;97.1001:[C]([C])[C]([C])[C][C][C];419.3454:[C]([C][C]([C])[C]([C])[C])[C]([C])[C]1[C][C][C]2[C]3[C]([C][C]C12[C])C([C])([C][C])C([C])([C]3C(=O)[O])[O] 448.35526001599993 CNP0429152 C28H48O4 81.0686:[C6H9]+;95.0848:[C7H11]+;97.1001:[C7H13]+;419.3454:[C27H46O3]+H+ UHFFFAOYSA GLARPZNWSVPJQX 161.07728994042094 81.0686_381.4;95.0848_490.4;97.1001_454.1;419.3454_799.2 4 10 1903 1903_CNP0429152 0.8933080330629569 0.7550685889890917 InChI=1S/C28H48O4/c1-14(2)15(3)7-8-16(4)19-9-10-20-18-13-22(30)21-11-17(29)12-23(31)28(21,6)24(18)25-26(32-25)27(19,20)5/h14-26,29-31H,7-13H2,1-6H3 1044.0;1244.0;1044.0;696.0 2 81.0686:[C]1[C][C][C]([C])[C]1;95.0848:[C]([C])[C]([C])[C][C][C];97.1001:[C]([C])[C]([C])[C][C][C];419.3454:[C]([C][C]([C])[C]([C])[C])[C]([C])[C]1[C][C][C]2[C]3[C][C]([C]([C])C([C])([C]([C])[O])[C]3[C]4[C](C12[C])O4)[O] 448.35526001599993 CNP0303195 C28H48O4 81.0686:[C6H9]+;95.0848:[C7H13-2H]+;97.1001:[C7H13]+;419.3454:[C27H46O3]+H+ UHFFFAOYSA NDAMRELOBOAYDB 160.61231961331606 81.0686_381.4;95.0848_490.4;97.1001_454.1;419.3454_799.2 4 10 1903 1903_CNP0303195 0.8653435162210176 0.7545347563479822 InChI=1S/C28H48O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-27(31)25(29)23(2)26(30)28(24)32/h29,32H,3-22H2,1-2H3 1408.0;1408.0;796.0;1244.0;796.0 2 81.0686:[C]([C])[C][C][C][C];95.0848:[C]([C])[C][C][C][C][C];97.1001:[C]([C])[C][C][C][C][C];123.0425:[C]([C])[C][C][C]=C([C]=O)[O];419.3454:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]C(C(C(=[C][C])[O])=O)=[C][O] 448.355260016 CNP0276130 C28H48O4 81.0686:[C6H10-H]+;95.0848:[C7H12-H]+;97.1001:[C7H14-H]+;123.0425:[C7H9O2-2H]+;419.3454:[C27H48O3-H]+ UHFFFAOYSA QGQMCLKYJMHDEZ 160.4987668844326 81.0686_381.4;95.0848_490.4;97.1001_454.1;123.0425_499.5;419.3454_799.2 5 10 1903 1903_CNP0276130 0.814662821169736 0.7545347563479822 InChI=1S/C28H48O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-27(30)25(29)23-26(32-2)28(24)31/h23,30H,3-22H2,1-2H3 1408.0;1408.0;796.0;1244.0;796.0 2 81.0686:[C]([C])[C][C][C][C];95.0848:[C]([C])[C][C][C][C][C];97.1001:[C]([C])[C][C][C][C][C];123.0425:[C]([C])[C][C][C]=C([C]=O)[O];419.3454:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]C(=[C][O])C(C(=[C])O[C])=O 448.355260016 CNP0317656 C28H48O4 81.0686:[C6H10-H]+;95.0848:[C7H12-H]+;97.1001:[C7H14-H]+;123.0425:[C7H9O2-2H]+;419.3454:[C27H48O3-H]+ UHFFFAOYSA DSAUDXYPTFRGAG 160.4987668844326 81.0686_381.4;95.0848_490.4;97.1001_454.1;123.0425_499.5;419.3454_799.2 5 10 1903 1903_CNP0317656 0.7854927450868903 0.7495115389590368 InChI=1S/C28H48O4/c1-24(2)19-9-14-26(4)20(25(19,3)12-10-21(24)30)16-18(29)23-17(8-13-27(23,26)5)28(6)15-11-22(31-7)32-28/h17-23,29-30H,8-16H2,1-7H3 1044.0;1492.0;1392.0;696.0 2 81.0686:[C]1[C][C][C][C]1[C];95.0848:[C]([C])[C]([C])[C]([C])[C];97.1001:[C]([C])[C]([C])[C]([C])[C];419.3454:[C]1[C][C](C([C])([C])[C]2[C][C]C([C])([C]([C])C12[C])C3([C])[C][C][C]([C]3)C4([C])[C][C][C](O[C])O4)[O] 448.35526001599993 CNP0208809 C28H48O4 81.0686:[C6H9]+;95.0848:[C7H12-H]+;97.1001:[C7H12]+H+;419.3454:[C27H46O3]+H+ UHFFFAOYSA GKPZEBOKFGNWQM 159.43026713682605 81.0686_381.4;95.0848_490.4;97.1001_454.1;419.3454_799.2 4 10 1903 1903_CNP0208809 0.7838907797804807 0.7103307182376479 InChI=1S/C24H44N6O2/c1-2-3-4-5-6-7-8-9-10-14-19-21(20-15-13-17-30(20)24(27)29-19)22(31)32-18-12-11-16-28-23(25)26/h19H,2-18H2,1H3,(H2,27,29)(H4,25,26,28) 853.0;1201.0;1201.0;796.0;1113.0;1015.0 2 60.08:[C][C][C][N];81.0686:[C]([C])[C][C][C][C];95.0848:[C]([C])[C][C][C][C][C];97.1001:[C]([C])[C][C][C][C][C];123.0425:[C]1[C][C][N]C1=[C]C(=O)[O];419.3454:[C]([C])[C][C][C][C][C][C][C][C][C][C]C(=C1[C][C][C]N1[C]=[N])C(=O)O[C][C][C][C][N][C]=[N] 448.352574648 CNP0153576 C24H44N6O2 60.08:[C3H7N+2H]+H+;81.0686:[C6H11-2H]+;95.0848:[C7H13-2H]+;97.1001:[C7H14-H]+;123.0425:[C6H6NO2-H]+;419.3454:[C24H41N4O2+H]+H+ UHFFFAOYSA LNRWFIMDKWPBJL 151.09602758272027 60.08_999.0;81.0686_381.4;95.0848_490.4;97.1001_454.1;123.0425_499.5;419.3454_799.2 6 10 1903 1903_CNP0153576 0.5903675988236435 0.6531572937372951 InChI=1S/C28H48O4/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-15-23(5)16-17-25-27(32-24(6)29)19-18-26(30)28(25)31/h18-23,30-31H,7-17H2,1-6H3 1672.0;1672.0;796.0;708.0;1191.0 2 81.0686:[C]([C][C]([C])[C])[c];95.0848:[C]([C])[C]([C])[C][C][c];97.1001:[C]([C])[C]([C])[C][C][C];123.0425:[c]1[c]c(c(c([C])[c]1)[O])[O];419.3454:[C]([C][C][C]([C])[C][C][C][C]([C])[C][C][C][C]([C])[C][C]c1c([c][c]c(c1[O])[O])O[C][C])[C][C] 448.355260016 CNP0078158 C28H48O4 81.0686:[C6H10-H]+;95.0848:[C7H12-H]+;97.1001:[C7H14-H]+;123.0425:[C7H6O2]+H+;419.3454:[C27H45O3+H]+H+ UHFFFAOYSA QUMFQHZIHBPZFC 138.9345412447273 81.0686_381.4;95.0848_490.4;97.1001_454.1;123.0425_499.5;419.3454_799.2 5 10 1903 1903_CNP0078158 0.5313897353270433 0.6159999744130535 InChI=1S/C28H48O4/c1-17(2)23-13-7-19(5)15-25(23)31-27(29)21-9-11-22(12-10-21)28(30)32-26-16-20(6)8-14-24(26)18(3)4/h17-26H,7-16H2,1-6H3 796.0;808.0;708.0;1191.0 2 81.0686:[C]1[C][C][C][C][C]1;95.0848:[C]1[C][C]([C])[C][C][C]1;97.1001:[C]1[C][C]([C])[C][C][C]1;419.3454:[C]1[C][C]([C][C][C]1C(=O)O[C]2[C][C]([C])[C][C][C]2[C]([C])[C])[C]O[C]3[C][C]([C])[C][C][C]3[C][C] 448.355260016 CNP0156038 C28H48O4 81.0686:[C6H10-H]+;95.0848:[C7H12-H]+;97.1001:[C7H12]+H+;419.3454:[C27H45O3+H]+H+ UHFFFAOYSA KRLZDCUGJCHXMY 131.0307251751578 81.0686_381.4;95.0848_490.4;97.1001_454.1;419.3454_799.2 4 10 1903 1903_CNP0156038 0.8898509872755976 0.5978780992486636 InChI=1S/C28H48O4/c1-11-17(3)13-19(5)26(30)21(7)15-23(9)28(32)24(10)16-22(8)27(31)20(6)14-18(4)25(29)12-2/h13-17,20-21,24,26-28,30-32H,11-12H2,1-10H3 796.0;348.0;1191.0 2 81.0686:[C]([C])([C])[C]=[C][C];97.1001:[C]([C])[C]([C])[C]=[C][C];419.3454:[C]([C])[C]C([C])=[C][C]([C])[C](C([C])=[C][C]([C])[C](C([C])=[C][C]([C])[C](C([C])=[C][C]([C])[C])[O])[O])[O] 448.355260016 CNP0357914 C28H48O4 81.0686:[C6H10-H]+;97.1001:[C7H13]+;419.3454:[C27H45O3+H]+H+ UHFFFAOYSA MFSKGDFHTCLHJG 127.17598078724414 81.0686_381.4;97.1001_454.1;419.3454_799.2 3 10 1903 1903_CNP0357914 0.6642668155377697 0.5488902986916715 InChI=1S/C26H45N3O3/c1-19(30)28-15-8-20(9-16-28)27-22-18-24(2,3)21-17-25(4,32)11-12-26(21,22)10-7-23(31)29-13-5-6-14-29/h20-22,27,32H,5-18H2,1-4H3/p+1 1158.0;1191.0 2 60.08:[C][C][C][N+];419.3454:[C]1[C][C]N([C]1)C([C][C]C23[C][C]C([C])([C][C]3C([C])([C])[C][C]2[N+][C]4[C][C]N([C][C]4)[C])[O])=O 448.35336875209 CNP0051167 C26H46N3O3+ 60.08:[C3H7N+2H]+H+;419.3454:[C25H43N3O2+H]+H+ UHFFFAOYSA ZBSMBOUJSILFQA 116.7556767314934 60.08_999.0;419.3454_799.2 2 10 1903 1903_CNP0051167 0.5246857696885897 1.0 InChI=1S/C22H40O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(22(25)26-3)21(24)19(2)23/h18,21,24H,4-17H2,1-3H3 348.0;348.0;1160.0;796.0;1160.0;1160.0;1160.0;696.0;1160.0;796.0;796.0;796.0;796.0;796.0;796.0 2 43.055:[C]([C])[C];57.0702:[C]([C])[C][C];81.0688:[C]([C])[C][C][C][C];83.086:[C]([C])[C][C][C][C];95.0858:[C]([C])[C][C][C][C][C];109.1018:[C]([C])[C][C][C][C][C][C];123.1167:[C]([C])[C][C][C][C][C][C][C];129.0547:[C]([C])=C([C][O])C(=O)O[C];137.1319:[C]([C])[C][C][C][C][C][C][C][C];169.0484:[C]([C])[C]=C([C]([C]=O)[O])C(=O)O[C];197.0782:[C]([C])[C][C][C]=C([C]([C]=O)[O])C(=O)O[C];211.0926:[C]([C])[C][C][C][C]=C([C]([C]=O)[O])C(=O)O[C];225.1125:[C]([C])[C][C][C][C][C]=C([C]([C]=O)[O])C(=O)O[C];225.1482:[C]([C])[C][C][C][C][C][C][C]=C([C][O])C(=O)O[C];268.2638:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C]=[C][C][O] 368.29265976 CNP0280032 C22H40O4 43.055:[C3H7]+;57.0702:[C4H9]+;81.0688:[C6H11-2H]+;83.086:[C6H12-H]+;95.0858:[C7H13-2H]+;109.1018:[C8H15-2H]+;123.1167:[C9H17-2H]+;129.0547:[C6H8O3]+H+;137.1319:[C10H19-2H]+;169.0484:[C8H10O4-H]+;197.0782:[C10H14O4-H]+;211.0926:[C11H16O4-H]+;225.1125:[C12H18O4-H]+;225.1482:[C13H22O3-H]+;268.2638:[C18H34O+H]+H+ UHFFFAOYSA GLIPXQAGIQSPTQ 147.83454620650366 43.055_38.1;57.0702_90.8;81.0688_72.7;83.086_51.8;95.0858_227.0;109.1018_60.8;123.1167_40.0;129.0547_59.9;137.1319_46.3;169.0484_41.8;197.0782_199.8;211.0926_42.7;225.1125_99.9;225.1482_39.1;268.2638_363.3 15 42 1393 1393_CNP0280032 1.0 0.8680366481512786 InChI=1S/C22H40O4/c1-6-11-12-17(7-2)13-18(8-3)15-22(10-5)16-19(9-4)20(25-26-22)14-21(23)24/h15,17,19-20H,6-14,16H2,1-5H3,(H,23,24) 348.0;348.0;1256.0;796.0;1056.0;1256.0;796.0;796.0;594.0;796.0;1256.0;1160.0;1244.0;796.0;1042.0 2 43.055:[C]([C])[C];57.0702:[C]([C])[C][C];81.0688:[C]([C])[C]([C])[C][C];83.086:[C]([C])[C][C][C][C];95.0858:[C]([C])[C]=[C][C][C][C];107.0852:[C]([C])C([C])=[C][C][C][C];109.1018:[C]([C])[C][C]C([C][C])=[C];123.1167:[C]([C])[C]([C])[C]C([C][C])=[C];129.0547:[C]([C])[C][C]([C]C(=O)[O])[O];137.1319:[C]([C])[C]([C][C])[C]C([C][C])=[C];149.1328:[C]([C])[C][C]C([C][C])=[C][C][C][C];197.0782:[C]([C])C1([C])[C][C]([C])[C]([C]C(=O)[O])OO1;211.0926:[C]([C])C([C])=[C][C]([C][C])OO[C][C]C(=O)[O];225.1125:[C]([C])[C]1[C]C([C][C])([C]=[C])OO[C]1[C]C(=O)[O];268.2638:[C]([C])[C]([C][C][C])[C]C([C][C])=[C]C([C][C])([C][C][C][C])[O] 368.29265976 CNP0289041 C22H40O4 43.055:[C3H7]+;57.0702:[C4H9]+;81.0688:[C6H11-2H]+;83.086:[C6H12-H]+;95.0858:[C7H11]+;107.0852:[C8H13-2H]+;109.1018:[C8H14-H]+;123.1167:[C9H16-H]+;129.0547:[C6H10O3-H]+;137.1319:[C10H18-H]+;149.1328:[C11H19-2H]+;197.0782:[C10H15O4-2H]+;211.0926:[C11H17O4-2H]+;225.1125:[C12H18O4-H]+;268.2638:[C18H33O+2H]+H+ UHFFFAOYSA CIIHSLMHCIOPNX 128.32580397005876 43.055_38.1;57.0702_90.8;81.0688_72.7;83.086_51.8;95.0858_227.0;107.0852_52.7;109.1018_60.8;123.1167_40.0;129.0547_59.9;137.1319_46.3;149.1328_43.6;197.0782_199.8;211.0926_42.7;225.1125_99.9;268.2638_363.3 15 42 1393 1393_CNP0289041 0.9163475419389919 0.7443188574606001 InChI=1S/C22H40O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(22(25)26-3)21(24)19(2)23/h11-12,20-21,24H,4-10,13-18H2,1-3H3 348.0;796.0;348.0;796.0;796.0;696.0;796.0;1160.0;796.0;796.0;796.0;796.0 2 43.055:[C]([C])[C];57.0702:[C]([C])[C][C];81.0688:[C]([C])[C][C][C]=[C];83.086:[C]([C])[C][C][C]=[C];95.0858:[C]([C])[C][C][C][C]=[C];109.1018:[C]([C])[C][C][C][C][C]=[C];123.1167:[C]([C])[C][C][C][C][C][C]=[C];129.0547:[C]([C])[C]([C][O])C(=O)O[C];137.1319:[C]([C])[C][C][C][C][C][C]=[C][C];225.1125:[C]([C])[C][C][C][C][C][C]([C]([C]=O)[O])C(=O)O[C];225.1482:[C]([C])=[C][C][C][C][C][C][C][C]([C][O])C(=O)O[C];268.2638:[C]([C])[C][C][C][C][C][C][C]=[C][C][C][C][C][C][C][C][C][O] 368.29265976 CNP0190263 C22H40O4 43.055:[C3H7]+;57.0702:[C4H9]+;81.0688:[C6H10-H]+;83.086:[C6H10]+H+;95.0858:[C7H12-H]+;109.1018:[C8H14-H]+;123.1167:[C9H16-H]+;129.0547:[C6H10O3-H]+;137.1319:[C10H18-H]+;225.1125:[C12H19O4-2H]+;225.1482:[C13H22O3-H]+;268.2638:[C18H34O+H]+H+ UHFFFAOYSA RKVXHJRCUIJAHS 110.0360405256311 43.055_38.1;57.0702_90.8;81.0688_72.7;83.086_51.8;95.0858_227.0;109.1018_60.8;123.1167_40.0;129.0547_59.9;137.1319_46.3;225.1125_99.9;225.1482_39.1;268.2638_363.3 12 42 1393 1393_CNP0190263 0.8802441322425638 0.6950338927351735 InChI=1S/C22H40O4/c1-7-11-12-18(8-2)13-17(5)15-22(10-4)16-19(9-3)20(25-26-22)14-21(23)24-6/h11-12,17-20H,7-10,13-16H2,1-6H3 612.0;842.0;448.0;796.0;796.0;696.0;796.0;708.0;796.0;594.0;796.0 2 43.055:[C]([C])[C];57.0702:[C]([C])[C]=[C];81.0688:[C]([C])[C][C]=[C][C];83.086:[C]([C])[C][C]=[C][C];95.0858:[C]([C])[C]([C]=[C][C])[C];109.1018:[C]([C])[C]([C]=[C])[C][C][C];123.1167:[C]([C])[C]([C]=[C][C])[C][C][C];129.0547:[C]([C])[C]([C]C(=O)O[C])[O];137.1319:[C]([C])[C]([C]=[C][C])[C][C]([C])[C];225.1482:[C]([C])[C]1[C]C([C][C])([C][C][C])OO[C]1[C][C]=O;268.2638:[C]([C])[C]=[C][C]([C][C])[C][C]([C])[C]C([C][C])([C][C][C][C])[O] 368.29265976 CNP0214967 C22H40O4 43.055:[C3H6]+H+;57.0702:[C4H7+H]+H+;81.0688:[C6H10-H]+;83.086:[C6H10]+H+;95.0858:[C7H12-H]+;109.1018:[C8H14-H]+;123.1167:[C9H16-H]+;129.0547:[C6H9O3]+;137.1319:[C10H18-H]+;225.1482:[C13H21O3]+;268.2638:[C18H34O+H]+H+ UHFFFAOYSA QRDHVGGKSGYWJG 102.7500201306441 43.055_38.1;57.0702_90.8;81.0688_72.7;83.086_51.8;95.0858_227.0;109.1018_60.8;123.1167_40.0;129.0547_59.9;137.1319_46.3;225.1482_39.1;268.2638_363.3 11 42 1393 1393_CNP0214967 0.8417936216897901 0.5238467691831867 InChI=1S/C22H40O4/c1-6-11-12-17(7-2)13-18(8-3)15-22(10-5)16-19(9-4)20(25-26-22)14-21(23)24/h11-12,17-20H,6-10,13-16H2,1-5H3,(H,23,24) 612.0;594.0;448.0;796.0;796.0;696.0;796.0;1160.0;1042.0;796.0 2 43.055:[C]([C])[C];57.0702:[C]([C])[C]=[C];81.0688:[C]([C])[C][C]=[C][C];83.086:[C]([C])[C][C]=[C][C];95.0858:[C]([C])[C]([C]=[C][C])[C];109.1018:[C]([C])[C]([C])[C][C][C][C];123.1167:[C]([C])[C]([C]=[C])[C][C][C][C];129.0547:[C]([C])[C][C]([C]C(=O)[O])[O];137.1319:[C]([C])[C]([C]=[C][C])[C][C][C][C];268.2638:[C]([C])[C]([C]=[C][C])[C][C]([C][C])[C]C([C][C])([C][C][C][C])[O] 368.29265976 CNP0270484 C22H40O4 43.055:[C3H6]+H+;57.0702:[C4H7+H]+H+;81.0688:[C6H10-H]+;83.086:[C6H10]+H+;95.0858:[C7H12-H]+;109.1018:[C8H15-2H]+;123.1167:[C9H16-H]+;129.0547:[C6H10O3-H]+;137.1319:[C10H18-H]+;268.2638:[C18H33O+2H]+H+ UHFFFAOYSA MRRHNAZUVJWYGY 77.44264940393948 43.055_38.1;57.0702_90.8;81.0688_72.7;83.086_51.8;95.0858_227.0;109.1018_60.8;123.1167_40.0;129.0547_59.9;137.1319_46.3;268.2638_363.3 10 42 1393 1393_CNP0270484 0.7622732699244065 0.4277801444825463 InChI=1S/C22H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19(23)22(26)20(24)17-18-21(22)25/h17-20,23-24,26H,2-16H2,1H3 348.0;1044.0;348.0;796.0;808.0;1256.0 2 43.055:[C]([C])[C];57.0702:[C]([C])[C][C];83.086:[C]([C])[C][C][C][C];129.0547:[C]([C])[C][C]([C]([C]=O)[O])[O];225.1482:[C]([C])[C][C][C][C][C][C]C1([C]([C]=[C]C1=O)[O])[O];268.2638:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O] 368.29265976 CNP0281181 C22H40O4 43.055:[C3H7]+;57.0702:[C4H9]+;83.086:[C6H12-H]+;129.0547:[C6H9O3]+;225.1482:[C13H19O3+H]+H+;268.2638:[C18H33O+2H]+H+ UHFFFAOYSA BWKGMCPPKSWXJI 63.2406835357298 43.055_38.1;57.0702_90.8;83.086_51.8;129.0547_59.9;225.1482_39.1;268.2638_363.3 6 42 1393 1393_CNP0281181 0.7184375867150131 0.3870636129830955 InChI=1S/C22H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(25)26-20-21(24)19-23/h7-8,10-11,21,23-24H,2-6,9,12-20H2,1H3 348.0;348.0;796.0;696.0;696.0;696.0;796.0;696.0;696.0;696.0;796.0;696.0;796.0;696.0 2 43.055:[C]([C])[C];57.0702:[C]([C])[C][C];79.0551:[C]([C])=[C][C][C]=[C];81.0688:[C]([C])=[C][C][C]=[C];83.086:[C]([C])[C][C][C]=[C];95.0858:[C]([C])[C]=[C][C][C]=[C];107.0852:[C]([C])[C][C]=[C][C][C]=[C];109.1018:[C]([C])[C][C]=[C][C][C]=[C];123.1167:[C]([C])[C][C][C]=[C][C][C]=[C];129.0547:[C]([C])[C]C(=O)O[C][C][O];135.1175:[C]([C])[C][C][C][C]=[C][C][C]=[C];137.1319:[C]([C])[C][C][C][C]=[C][C][C]=[C];149.1328:[C]([C])[C][C][C][C]=[C][C][C]=[C][C];225.1482:[C]([C])=[C][C][C][C][C][C][C][C]C(=O)O[C][C][O] 368.29265976 CNP0119608 C22H40O4 43.055:[C3H7]+;57.0702:[C4H9]+;79.0551:[C6H8-H]+;81.0688:[C6H8]+H+;83.086:[C6H10]+H+;95.0858:[C7H10]+H+;107.0852:[C8H12-H]+;109.1018:[C8H12]+H+;123.1167:[C9H14]+H+;129.0547:[C6H9O3]+;135.1175:[C10H16-H]+;137.1319:[C10H16]+H+;149.1328:[C11H18-H]+;225.1482:[C13H21O3]+ UHFFFAOYSA SJQQXPNOXOIRKD 57.22137357840569 43.055_38.1;57.0702_90.8;79.0551_60.8;81.0688_72.7;83.086_51.8;95.0858_227.0;107.0852_52.7;109.1018_60.8;123.1167_40.0;129.0547_59.9;135.1175_36.3;137.1319_46.3;149.1328_43.6;225.1482_39.1 14 42 1393 1393_CNP0119608 0.7018370594844507 0.3824215157168792 InChI=1S/C22H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(25)26-20-21(24)19-23/h12-15,21,23-24H,2-11,16-20H2,1H3 348.0;348.0;796.0;696.0;696.0;696.0;796.0;696.0;696.0;696.0;796.0;696.0;796.0;796.0 2 43.055:[C]([C])[C];57.0702:[C]([C])[C][C];79.0551:[C]([C])[C]=[C][C]=[C];81.0688:[C]([C])[C]=[C][C]=[C];83.086:[C]([C])[C][C][C]=[C];95.0858:[C]([C])[C][C]=[C][C]=[C];107.0852:[C]([C])[C][C][C]=[C][C]=[C];109.1018:[C]([C])[C][C][C]=[C][C]=[C];123.1167:[C]([C])[C][C][C][C]=[C][C]=[C];129.0547:[C]([C])[C]C(=O)O[C][C][O];135.1175:[C]([C])[C][C][C][C][C]=[C][C]=[C];137.1319:[C]([C])[C][C][C][C][C]=[C][C]=[C];149.1328:[C]([C])[C][C][C][C][C][C]=[C][C]=[C];225.1482:[C]([C])[C][C]=[C][C]=[C][C][C][C]C(=O)O[C][C][O] 368.29265976 CNP0168170 C22H40O4 43.055:[C3H7]+;57.0702:[C4H9]+;79.0551:[C6H8-H]+;81.0688:[C6H8]+H+;83.086:[C6H10]+H+;95.0858:[C7H10]+H+;107.0852:[C8H12-H]+;109.1018:[C8H12]+H+;123.1167:[C9H14]+H+;129.0547:[C6H9O3]+;135.1175:[C10H16-H]+;137.1319:[C10H16]+H+;149.1328:[C11H18-H]+;225.1482:[C13H19O3+H]+H+ UHFFFAOYSA CEPAYHKRLMYIBN 56.53511123560814 43.055_38.1;57.0702_90.8;79.0551_60.8;81.0688_72.7;83.086_51.8;95.0858_227.0;107.0852_52.7;109.1018_60.8;123.1167_40.0;129.0547_59.9;135.1175_36.3;137.1319_46.3;149.1328_43.6;225.1482_39.1 14 42 1393 1393_CNP0168170 0.6983969065076264 0.3730160327081985 InChI=1S/C22H40O4/c1-2-3-5-9-18-13-15-19(16-14-18)10-6-4-7-11-20(22(25)26)21(24)12-8-17-23/h13,15,18-21,23-24H,2-12,14,16-17H2,1H3,(H,25,26) 348.0;348.0;796.0;696.0;796.0;696.0;796.0;696.0;696.0;696.0;796.0;696.0;796.0;1044.0 2 43.055:[C]([C])[C];57.0702:[C]([C])[C][C];79.0551:[C]1=[C][C][C][C][C]1;81.0688:[C]1=[C][C][C][C][C]1;83.086:[C]([C])[C][C][C][C];95.0858:[C]1=[C][C]([C])[C][C][C]1;107.0852:[C]([C])[C]1[C]=[C][C][C][C]1;109.1018:[C]([C])[C]1[C]=[C][C][C][C]1;123.1167:[C]([C])[C][C]1[C]=[C][C][C][C]1;129.0547:[C]([C])[C]([C]([C])C(=O)[O])[O];135.1175:[C]([C])[C][C][C]1[C]=[C][C][C][C]1;137.1319:[C]([C])[C][C][C]1[C]=[C][C][C][C]1;149.1328:[C]([C])[C][C][C]1[C]=[C][C]([C])[C][C]1;225.1482:[C]([C][C][C][C]([C]([C])[O])C(=O)[O])[C][C]([C]=[C])[C] 368.29265976 CNP0087763 C22H40O4 43.055:[C3H7]+;57.0702:[C4H9]+;79.0551:[C6H8-H]+;81.0688:[C6H8]+H+;83.086:[C6H12-H]+;95.0858:[C7H10]+H+;107.0852:[C8H12-H]+;109.1018:[C8H12]+H+;123.1167:[C9H14]+H+;129.0547:[C6H9O3]+;135.1175:[C10H16-H]+;137.1319:[C10H16]+H+;149.1328:[C11H18-H]+;225.1482:[C13H21O3]+ UHFFFAOYSA HLBPUFFLXMVORW 55.14465592316686 43.055_38.1;57.0702_90.8;79.0551_60.8;81.0688_72.7;83.086_51.8;95.0858_227.0;107.0852_52.7;109.1018_60.8;123.1167_40.0;129.0547_59.9;135.1175_36.3;137.1319_46.3;149.1328_43.6;225.1482_39.1 14 42 1393 1393_CNP0087763 0.7064059564342196 0.2884865095476567 InChI=1S/C25H38NO/c1-25(2,26(3,4)18-19-12-6-5-7-13-19)24-22-16-9-8-14-20(22)21-15-10-11-17-23(21)27-24/h5-7,12-13,21,23-24H,8-11,14-18H2,1-4H3/q+1 653.0;696.0;448.0;696.0;708.0;853.0;653.0;1156.0;1729.0;1404.0;1604.0;1604.0;1013.0;405.0;1404.0 2 43.055:[C]([C])[C];57.0702:[C]([C][C])[C];79.0551:[c]1[c][c][c][c][c]1;81.0688:[C]1[C][C][C]=[C][C]1;83.086:[C]1[C][C][C][C][C]1;84.0816:[C]([C])([C])[N+]([C])[C];86.0962:[C]([C])([C])[N+]([C])[C];95.0858:[C]1[C][C][C]=C([C]1)[C];107.0683:[c]([c])c([c])[C][N+]([C])[C];107.0852:[C]1[C][C][C]([C]=[C])[C][C]1;109.1018:[C]1[C][C][C]([C]=[C])[C][C]1;123.1167:[C]1[C][C][C](C([C])=[C])[C][C]1;135.1175:[C]1[C][C][C]=C([C]1)[C][C]([C])[C];137.1319:[c]1[c][c][c]c([c]1)[C][N+]([C])[C];149.1328:[C]1[C][C][C](C([C])=[C][C][C])[C][C]1 368.29479125609 CNP0066056 C25H38NO+ 43.055:[C3H6]+H+;57.0702:[C4H8]+H+;79.0551:[C6H5+H]+H+;81.0688:[C6H8]+H+;83.086:[C6H10]+H+;84.0816:[C5H12N-2H]+;86.0962:[C5H12N]+;95.0858:[C7H9+H]+H+;107.0683:[C7H11N-2H]+;107.0852:[C8H10]+H+;109.1018:[C8H10+2H]+H+;123.1167:[C9H12+2H]+H+;135.1175:[C10H15]+;137.1319:[C9H13N+H]+H+;149.1328:[C11H16]+H+ UHFFFAOYSA PKFOOTVFYJNRBG 42.64827222567602 43.055_38.1;57.0702_90.8;79.0551_60.8;81.0688_72.7;83.086_51.8;84.0816_40.9;86.0962_90.8;95.0858_227.0;107.0683_38.1;107.0852_52.7;109.1018_60.8;123.1167_40.0;135.1175_36.3;137.1319_46.3;149.1328_43.6 15 42 1393 1393_CNP0066056 0.6600362339880707 1.0 InChI=1S/C24H44O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-24(27-3)20-18-22(28-29-24)21-23(25)26-2/h18,20,22H,4-17,19,21H2,1-3H3 796.0;808.0;696.0;1268.0;708.0;808.0;708.0;708.0;348.0 2 97.1029:[C]([C])[C][C][C][C][C];153.0548:[C](=[C][C][C]C(=O)O[C])[C]O[C];239.1228:[C]([C])[C][C][C][C]C1([C]=[C][C]([C][C]=O)OO1)O[C];241.1059:[C]([C])[C][C][C]C1([C]=[C][C]([C]C(=O)[O])OO1)O[C];253.1441:[C]([C])[C][C][C][C][C]C1([C]=[C][C]([C][C]=O)OO1)O[C];295.1898:[C]([C])[C][C][C][C][C][C][C][C]C1([C]=[C][C]([C][C]=O)OO1)O[C];313.2083:[C]([C])[C][C][C][C][C][C][C]C1([C]=[C][C]([C]C(=O)O[C])OO1)O[C];339.2394:[C]([C])[C][C][C][C][C][C][C][C][C][C][C]C1([C]=[C][C]([C][C]=O)OO1)O[C];387.2955:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C](O[C])OO[C][C]C(=O)O[C] 412.318874508 CNP0292959 C24H44O5 97.1029:[C7H14-H]+;153.0548:[C8H11O3-2H]+;239.1228:[C13H19O4]+;241.1059:[C12H18O5-H]+;253.1441:[C14H21O4]+;295.1898:[C17H27O4]+;313.2083:[C17H29O5]+;339.2394:[C20H33O4+H]+H+;387.2955:[C22H42O5]+H+ UHFFFAOYSA ZKFUKHCEACWDKL 564.6804315672173 97.1029_490.4;153.0548_372.4;239.1228_463.2;241.1059_599.4;253.1441_481.3;295.1898_445.0;313.2083_517.7;339.2394_908.2;387.2955_554.0 9 22 1395 1395_CNP0292959 0.932639517681177 0.8980815122695119 InChI=1S/C24H44O5/c1-2-3-4-5-6-7-8-9-10-14-19-24-22(25)18-17-21(29-24)20(28-24)15-12-11-13-16-23(26)27/h20-22,25H,2-19H2,1H3,(H,26,27) 796.0;808.0;1504.0;708.0;1244.0;708.0;708.0;348.0 2 97.1029:[C]([C])[C][C][C][C][C];239.1228:[C]([C][C][C]C(=O)[O])[C][C]1[C]2[C][C][C]C([C])(O1)O2;241.1059:[C]([C][C][C]C(=O)[O])[C][C]1[C]OC([C][C])([C][O])O1;253.1441:[C]([C][C][C]C(=O)[O])[C][C]1[C]2[C][C][C]C([C][C])(O1)O2;295.1898:[C]([C])[C][C][C]C12[C][C][C][C]([C]([C][C][C][C][C]C(=O)[O])O1)O2;313.2083:[C]([C])[C][C][C]C12[C]([C][C][C]([C]([C][C][C][C][C]C(=O)[O])O1)O2)[O];339.2394:[C]([C])[C][C][C][C][C][C]C12[C][C][C][C]([C]([C][C][C][C][C]C(=O)[O])O1)O2;387.2955:[C]([C])[C][C][C][C][C][C][C][C][C][C]C([C]([C])[O])(O[C][C][C][C][C][C]C(=O)[O])[O] 412.318874508 CNP0355977 C24H44O5 97.1029:[C7H14-H]+;239.1228:[C13H19O4]+;241.1059:[C12H19O5-2H]+;253.1441:[C14H21O4]+;295.1898:[C17H27O4]+;313.2083:[C17H29O5]+;339.2394:[C20H33O4+H]+H+;387.2955:[C22H41O5+H]+H+ UHFFFAOYSA LHIHPWQSBJXWDE 507.1290559308872 97.1029_490.4;239.1228_463.2;241.1059_599.4;253.1441_481.3;295.1898_445.0;313.2083_517.7;339.2394_908.2;387.2955_554.0 8 22 1395 1395_CNP0355977 1.0 0.8072104629207906 InChI=1S/C24H44O5/c1-2-3-4-5-9-12-15-20-21-17-18-22(25)24(28-20,29-21)19-14-11-8-6-7-10-13-16-23(26)27/h20-22,25H,2-19H2,1H3,(H,26,27) 896.0;696.0;808.0;1504.0;1244.0;1244.0;708.0;348.0 2 95.0844:[C]([C][C][C])[C][C][C];97.1029:[C]([C][C][C])[C][C][C];239.1228:[C]([C][C][C][C][C][C]1O[C][C]O1)[C][C][C]C(=O)[O];253.1441:[C]([C][C][C][C][C][C]1O[C]([C])[C]O1)[C][C][C]C(=O)[O];295.1898:[C]([C][C][C][C][C]C12[C][C][C][C]([C]([C])O1)O2)[C][C][C]C(=O)[O];313.2083:[C]([C][C][C][C][C]C12[C]([C][C][C]([C]([C])O1)O2)[O])[C][C][C]C(=O)[O];339.2394:[C]([C][C][C][C][C]C12[C][C][C][C]([C]([C][C][C][C])O1)O2)[C][C][C]C(=O)[O];387.2955:[C]([C])[C][C][C][C][C][C][C]OC([C][C][C][C][C][C][C][C][C]C(=O)[O])([C]([C])[O])[O] 412.3188745079999 CNP0355978 C24H44O5 95.0844:[C7H13-2H]+;97.1029:[C7H13]+;239.1228:[C13H21O4-2H]+;253.1441:[C14H23O4-2H]+;295.1898:[C17H27O4]+;313.2083:[C17H29O5]+;339.2394:[C20H33O4+H]+H+;387.2955:[C22H41O5+H]+H+ UHFFFAOYSA KIMHBIAVZVBRQI 455.81595256768526 95.0844_708.4;97.1029_490.4;239.1228_463.2;253.1441_481.3;295.1898_445.0;313.2083_517.7;339.2394_908.2;387.2955_554.0 8 22 1395 1395_CNP0355978 0.9550317329233168 0.7817635227236942 InChI=1S/C24H44O5/c1-5-21(4)24(27)29-19-22(25)18-28-23(26)17-15-13-11-9-7-6-8-10-12-14-16-20(2)3/h5,20,22,25H,6-19H2,1-4H3 796.0;708.0;708.0;796.0;708.0;708.0;348.0 2 97.1029:[C]([C])[C][C][C][C][C];239.1228:[C]([C])=C([C])C(=O)O[C][C][C]OC([C][C][C][C])=O;241.1059:[C]([C])[C][C]C(=O)O[C][C]([C]OC(C([C])=[C])=O)[O];253.1441:[C]([C])=C([C])C(=O)O[C][C][C]OC([C][C][C][C][C])=O;295.1898:[C]([C])=C([C])C(=O)O[C][C][C]OC([C][C][C][C][C][C][C][C])=O;313.2083:[C]([C])=C([C])C(=O)O[C][C]([C]OC([C][C][C][C][C][C][C][C])=O)[O];339.2394:[C]([C][C][C][C][C][C][C]([C])[C])[C][C][C][C][C]C(=O)O[C][C][C]O[C]=O 412.318874508 CNP0265336 C24H44O5 97.1029:[C7H14-H]+;239.1228:[C13H19O4]+;241.1059:[C12H18O5-H]+;253.1441:[C14H21O4]+;295.1898:[C17H27O4]+;313.2083:[C17H29O5]+;339.2394:[C20H35O4]+ UHFFFAOYSA SOCHYJPAQHWUNU 441.4465633951237 97.1029_490.4;239.1228_463.2;241.1059_599.4;253.1441_481.3;295.1898_445.0;313.2083_517.7;339.2394_908.2 7 22 1395 1395_CNP0265336 0.9474579060075902 0.4126252187093626 InChI=1S/C27H41NO2/c1-15-11-24-25(28-14-15)17(3)27(30-24)10-8-20-21-6-5-18-12-19(29)7-9-26(18,4)23(21)13-22(20)16(27)2/h5,15,17,19-21,23-25,28-29H,6-14H2,1-4H3/p+1 1392.0;753.0;1592.0;1056.0;1056.0;1392.0;808.0 2 95.0844:[C][C]=C([C])[C]([C])[C];97.1029:[C][C]=C([C])[C]([C])[C];100.0755:[C]1[C][C]([C][N+][C]1)[O];107.0849:[C]1[C][C][C]C(=[C])[C]1[C];135.1159:[C][C][C]1[C]([C])[C][C]C1=[C][C];313.2083:[C]1[C]=C2[C][C]([C][C]C2([C])[C]3[C]C4=C([C])C([C][C][C]4[C]13)([C][C])[O])[O];339.2394:[C]1[C]=C2[C][C]([C][C]C2([C])[C]3[C]C4=C([C])C5([C][C][C]4[C]13)[C]([C])[C][C]O5)[O] 412.32100600409 CNP0068118 C27H42NO2+ 95.0844:[C7H10]+H+;97.1029:[C7H10+2H]+H+;100.0755:[C5H9NO]+H+;107.0849:[C8H10]+H+;135.1159:[C10H14]+H+;313.2083:[C21H30O2-H]+;339.2394:[C23H32O2-H]+ UHFFFAOYSA QASFUMOKHFSJGL 233.00138657632027 95.0844_708.4;97.1029_490.4;100.0755_417.8;107.0849_517.7;135.1159_608.5;313.2083_517.7;339.2394_908.2 7 22 1395 1395_CNP0068118 0.7875819270018944 0.3316348480476591 InChI=1S/C25H40N4O/c1-19(2)27-25(30)26-16-24-15-22-10-13-29(24)18-23(22)17-28-11-8-21(9-12-28)14-20-6-4-3-5-7-20/h3-7,19,21-24H,8-18H2,1-2H3,(H2,26,27,30) 1834.0;1058.0;1934.0;1877.0;810.0;1729.0 2 95.0844:[C][C][C]([C][C])[C][c];97.1029:[C][C][C]([C][C])[C][c];107.0849:[c]([c])c([c])[C][C][C][C];135.1159:[C]1[C][C]2[C][C]([C])N1[C][C]2[C];313.2083:[c]([c])[c][C][C]1[C][C]N([C][C]1)[C][C]2[C]N3[C][C][C]2[C][C]3[C]N=[C][O];339.2394:[c]1[c][c][c]c([c]1)[C][C]([C])[C][C][N][C][C]2[C]N3[C][C][C]2[C][C]3[C]N=[C][O] 412.3202119 CNP0118419 C25H40N4O 95.0844:[C7H11]+;97.1029:[C7H11+H]+H+;107.0849:[C8H10]+H+;135.1159:[C9H15N-2H]+;313.2083:[C19H29N3O-2H]+;339.2394:[C21H30N3O-H]+ UHFFFAOYSA SFLRDGFGTSGTKN 187.2677091182807 95.0844_708.4;97.1029_490.4;107.0849_517.7;135.1159_608.5;313.2083_517.7;339.2394_908.2 6 22 1395 1395_CNP0118419 0.5015573164904462 0.1876987308735145 InChI=1S/C27H42NO2/c1-26(2,3)22-27(4,5)24-13-15-25(16-14-24)30-20-19-29-18-17-28(6,7)21-23-11-9-8-10-12-23/h8-16H,17-22H2,1-7H3/q+1 1572.0;796.0;853.0;1572.0;305.0;1772.0 2 95.0844:c([c])([c])C([C])([C])[C];97.1029:[C]([C])([C])[C][C]([C])[C];100.0755:[C]([C][N+]([C])[C])O[C];107.0849:[c][c]c([c])C([C])([C])[C];135.1159:[c]1[c][c][c]c([c]1)[C][N+]([C])[C];313.2083:[c]([c])c([c])[C][N+]([C])([C])[C][C]O[C][C]Oc1[c][c]c([c][c]1)[C]([C])[C] 412.32100600409 CNP0336190 C27H42NO2+ 95.0844:[C7H10]+H+;97.1029:[C7H14-H]+;100.0755:[C5H12NO-2H]+;107.0849:[C8H11]+;135.1159:[C9H13N]+;313.2083:[C20H29NO2-2H]+ UHFFFAOYSA SIYLLGKDQZGJHK 105.98980035427512 95.0844_708.4;97.1029_490.4;100.0755_417.8;107.0849_517.7;135.1159_608.5;313.2083_517.7 6 22 1395 1395_CNP0336190 0.4216220117135186 1.0 InChI=1S/C27H46O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-27(30-3)22-20-25(31-24-27)23-26(28)29-2/h4-7,20,22,25H,8-19,21,23-24H2,1-3H3 348.0;448.0;1056.0;448.0;448.0;448.0 2 95.0862:[C]([C])=[C][C]=[C][C][C];97.1017:[C]([C])=[C][C]=[C][C][C];101.059:[C]([C])[C]([C][O])O[C];243.1634:[C]([C])[C][C]C1([C]=[C][C]([C]C(=O)O[C])O[C]1)O[C];341.2653:[C]([C])[C][C][C][C][C][C][C][C][C]C1([C]=[C][C]([C]C(=O)O[C])O[C]1)O[C];355.2878:[C]([C])[C][C][C][C][C][C][C][C][C][C]C1([C]=[C][C]([C]C(=O)O[C])O[C]1)O[C] 434.339609952 CNP0228904 C27H46O4 95.0862:[C7H11]+;97.1017:[C7H11+H]+H+;101.059:[C5H9O2]+;243.1634:[C13H21O4+H]+H+;341.2653:[C20H35O4+H]+H+;355.2878:[C21H37O4+H]+H+ UHFFFAOYSA ZGOVEAPLOYTARH 323.44132895014536 95.0862_342.5;97.1017_406.7;101.059_285.4;243.1634_556.6;341.2653_999.0;355.2878_428.1 6 14 1908 1908_CNP0228904 0.6981299554798235 0.7606649470439741 InChI=1S/C27H46O4/c1-3-23(2)19-16-14-12-10-8-6-4-5-7-9-11-13-15-17-22-31-27(30)24-20-18-21-25(28)26(24)29/h18,20-21,23,28-29H,3-17,19,22H2,1-2H3 796.0;696.0;1572.0;708.0;1772.0;1772.0;1772.0;908.0 2 97.1017:[C]([C])[C][C][C]([C])[C];101.059:[C]([C])[C][C]O[C]=O;141.0151:c([c])(c([c][O])[O])C(=O)O[C];149.0233:[c]1[c][c][c]c(c1C(=O)O[C])[O];243.1634:[C]([C])[C][C][C][C][C][C][C]OC([c]c([c][O])[O])=O;261.173:[C]([C][C][C][C])[C][C][C][C][C][C][C]OC([c][c][c][c])=O;341.2653:[C]([C][C][C][C][C][C][C][C])[C][C][C][C][C][C][C]OC([c]c([c][O])[O])=O;357.2365:[C]([C][C][C][C][C][C][C][C])[C][C][C][C][C][C][C]OC(c1[c][c][c][c]c1[O])=O 434.33960995199993 CNP0260359 C27H46O4 97.1017:[C7H14-H]+;101.059:[C5H8O2]+H+;141.0151:[C6H5O4]+;149.0233:[C8H5O3]+;243.1634:[C13H20O4+2H]+H+;261.173:[C17H27O2-2H]+;341.2653:[C20H34O4+2H]+H+;357.2365:[C23H35O3-2H]+ UHFFFAOYSA PXSMFASSTNYNAH 246.03048135769487 97.1017_406.7;101.059_285.4;141.0151_335.4;149.0233_463.8;243.1634_556.6;261.173_520.9;341.2653_999.0;357.2365_413.9 8 14 1908 1908_CNP0260359 0.6101501064953144 0.7253019228432179 InChI=1S/C27H46O4/c1-16(2)7-6-8-17(3)19-9-10-20-22-21(12-13-25(19,20)4)26(5)14-11-18(28)15-27(26,31)24(30)23(22)29/h6,8,16-24,28-31H,7,9-15H2,1-5H3 796.0;696.0;1392.0;696.0;1244.0;1056.0;908.0 2 95.0862:[C]([C]=[C][C][C])[C][C];97.1017:[C]([C]=[C][C][C])[C][C];101.059:[C]([C])[C][C]([C][O])[O];243.1634:[C][C][C]1[C][C]([C](C2([C][C]([C][C]C12[C])[O])[O])[O])[O];261.173:[C][C]=[C][C]([C])[C]1[C][C][C]2[C]([C][C][C]C12[C])[C]([C][O])[O];355.2878:[C]([C]=[C][C]([C])[C]1[C][C][C]2[C][C]([C][C]C12[C])C3([C])[C][C][C][C][C]3[O])[C]([C])[C];357.2365:[C](=[C])[C]([C])[C]1[C][C][C]2[C]3[C]([C][C]C12[C])C4([C])[C][C][C][C]C4([C]([C]3[O])[O])[O] 434.33960995199993 CNP0428039 C27H46O4 95.0862:[C7H12-H]+;97.1017:[C7H12]+H+;101.059:[C5H8O2]+H+;243.1634:[C13H22O4]+H+;261.173:[C17H27O2-2H]+;355.2878:[C25H39O]+;357.2365:[C23H35O3-2H]+ UHFFFAOYSA CQBAYOLDCHPOLB 234.5926178145062 95.0862_342.5;97.1017_406.7;101.059_285.4;243.1634_556.6;261.173_520.9;355.2878_428.1;357.2365_413.9 7 14 1908 1908_CNP0428039 1.0 0.657279780196349 InChI=1S/C27H46O4/c1-17(2)7-6-8-18(3)20-11-12-21-19-9-10-23(25(30)31)27(5,16-14-24(28)29)22(19)13-15-26(20,21)4/h17-23H,6-16H2,1-5H3,(H,28,29)(H,30,31) 1044.0;796.0;696.0;1244.0;796.0;908.0;908.0 2 95.0862:[C]1[C][C]C([C])([C])[C]1;97.1017:[C]([C][C][C][C])[C][C];101.059:[C]([C]C(=O)[O])[C][C];141.0151:[C]([C]C(=O)[O])[C][C]C(=O)[O];261.173:[C]1[C][C]2[C]3[C][C][C]C3([C])[C][C][C]2C([C])([C])[C]1C(=O)[O];355.2878:[C]([C][C][C]([C])[C]1[C][C][C]2[C]3[C][C][C]([C]=O)C([C])([C])[C]3[C][C]C12[C])[C]([C])[C];357.2365:[C]([C])[C]([C])[C]1[C][C][C]2[C]3[C][C][C](C(=O)[O])C([C])([C][C][C]=O)[C]3[C][C]C12[C] 434.339609952 CNP0157991 C27H46O4 95.0862:[C7H11]+;97.1017:[C7H14-H]+;101.059:[C5H8O2]+H+;141.0151:[C6H7O4-2H]+;261.173:[C17H26O2-H]+;355.2878:[C25H41O-2H]+;357.2365:[C23H35O3-2H]+ UHFFFAOYSA CUKZMECJGGZUMT 212.59144559876657 95.0862_342.5;97.1017_406.7;101.059_285.4;141.0151_335.4;261.173_520.9;355.2878_428.1;357.2365_413.9 7 14 1908 1908_CNP0157991 0.7358345581455054 0.5740943705409112 InChI=1S/C27H46O4/c1-17(7-6-12-24(2,3)30)20-8-9-21-19-15-23(29)27(31)16-18(28)10-14-26(27,5)22(19)11-13-25(20,21)4/h17-18,20-21,23,28-31H,6-16H2,1-5H3 1044.0;1044.0;1392.0;1044.0;1756.0;1756.0 2 95.0862:[C]1[C][C]C([C])([C])[C]1;97.1017:[C]([C])[C]([C])[C][C][C];101.059:[C][C][C]([C][C][O])[O];261.173:[C]1[C][C]([C][C])C2([C])[C][C]C3=C([C][C]([C]([C]3[C])[O])[O])[C]12;341.2653:[C]([C][C]C([C])([C])[O])[C]([C])[C]1[C][C][C]([C][C][C]([C]([C][C][O])[O])[O])[C]1[C];355.2878:[C]([C][C]C([C])([C])[O])[C]([C])[C]1[C][C][C]([C][C][C]([C]([C][C][O])[O])[O])C1([C])[C] 434.33960995199993 CNP0370768 C27H46O4 95.0862:[C7H11]+;97.1017:[C7H13]+;101.059:[C5H9O2]+;261.173:[C17H25O2]+;341.2653:[C20H35O4+H]+H+;355.2878:[C21H37O4+H]+H+ UHFFFAOYSA OKHIHQSRFVSUFP 185.68584615054948 95.0862_342.5;97.1017_406.7;101.059_285.4;261.173_520.9;341.2653_999.0;355.2878_428.1 6 14 1908 1908_CNP0370768 0.8866385723653527 0.5733697900468163 InChI=1S/C27H46O4/c1-16(2)6-5-7-20(25(30)31)24-23(29)15-22-19-9-8-17-14-18(28)10-12-26(17,3)21(19)11-13-27(22,24)4/h16-24,28-29H,5-15H2,1-4H3,(H,30,31) 896.0;696.0;696.0;1244.0;1244.0;908.0 2 95.0862:[C]([C][C][C])[C]([C])[C];97.1017:[C]([C][C][C])[C]([C])[C];101.059:[C][C][C][C]C(=O)[O];261.173:[C]1[C][C]([C][C]C1([C])[C]2[C][C]C3([C])[C]([C][C]([C]3)[O])[C]2)[O];355.2878:[C]([C][C][C][C]1[C]([C][C]2[C]3[C][C][C]([C])C([C])([C][C])[C]3[C][C]C21[C])[O])[C]([C])[C];357.2365:[C]([C])[C]([C]1[C]([C][C]2[C]3[C][C][C]4[C][C][C][C]C4([C])[C]3[C][C]C21[C])[O])C(=O)[O] 434.33960995199993 CNP0135293 C27H46O4 95.0862:[C7H13-2H]+;97.1017:[C7H13]+;101.059:[C5H8O2]+H+;261.173:[C17H27O2-2H]+;355.2878:[C25H41O-2H]+;357.2365:[C23H35O3-2H]+ UHFFFAOYSA RFFGURXMMBLWTB 185.4514868726081 95.0862_342.5;97.1017_406.7;101.059_285.4;261.173_520.9;355.2878_428.1;357.2365_413.9 6 14 1908 1908_CNP0135293 0.7260343264717554 0.5252424232226394 InChI=1S/C27H46O4/c1-16(2)7-6-8-17(3)20-9-10-21-19-13-23(30)27(31)14-18(28)11-12-26(27,5)24(19)22(29)15-25(20,21)4/h6,8,16-24,28-31H,7,9-15H2,1-5H3 796.0;696.0;1392.0;696.0;1244.0;908.0 2 95.0862:[C]([C]=[C][C][C])[C][C];97.1017:[C]([C]=[C][C][C])[C][C];101.059:[C][C][C]([C][C][O])[O];243.1634:[C]1[C][C]([C]C2([C]([C][C][C]([C]([C])[O])C12[C])[O])[O])[O];261.173:[C][C]=[C][C]([C])[C]1[C][C][C]2[C]([C][C][O])[C][C]([C]C12[C])[O];357.2365:[C](=[C])[C]([C])[C]1[C][C][C]2[C]3[C][C](C4([C][C][C][C]C4([C])[C]3[C]([C]C12[C])[O])[O])[O] 434.33960995199993 CNP0180736 C27H46O4 95.0862:[C7H12-H]+;97.1017:[C7H12]+H+;101.059:[C5H9O2]+;243.1634:[C13H22O4]+H+;261.173:[C17H27O2-2H]+;357.2365:[C23H35O3-2H]+ UHFFFAOYSA GBASRNPKZKITEM 169.88510738812516 95.0862_342.5;97.1017_406.7;101.059_285.4;243.1634_556.6;261.173_520.9;357.2365_413.9 6 14 1908 1908_CNP0180736 0.9322877286257731 0.5252424232226394 InChI=1S/C27H46O4/c1-16(2)7-6-8-17(3)20-9-10-21-19-14-24(30)27(31)15-18(28)13-23(29)26(27,5)22(19)11-12-25(20,21)4/h6,8,16-24,28-31H,7,9-15H2,1-5H3 796.0;696.0;1392.0;696.0;1244.0;908.0 2 95.0862:[C]([C]=[C][C][C])[C][C];97.1017:[C]([C]=[C][C][C])[C][C];101.059:[C]([C][C]([C][C])[O])[O];243.1634:[C][C][C]1[C][C][C](C2([C][C]([C][C](C12[C])[O])[O])[O])[O];261.173:[C]1[C][C]([C][C])C2([C])[C][C][C]3[C]([C][C]([C]([C]3[C])[O])[O])[C]12;357.2365:[C](=[C])[C]([C])[C]1[C][C][C]2[C]3[C][C](C4([C][C][C][C](C4([C])[C]3[C][C]C12[C])[O])[O])[O] 434.33960995199993 CNP0431513 C27H46O4 95.0862:[C7H12-H]+;97.1017:[C7H12]+H+;101.059:[C5H9O2]+;243.1634:[C13H22O4]+H+;261.173:[C17H27O2-2H]+;357.2365:[C23H35O3-2H]+ UHFFFAOYSA MJNZDOFSKGXVJU 169.88510738812516 95.0862_342.5;97.1017_406.7;101.059_285.4;243.1634_556.6;261.173_520.9;357.2365_413.9 6 14 1908 1908_CNP0431513 0.930751383523721 0.5146571828190115 InChI=1S/C27H46O4/c1-16(2)6-9-22(29)17(3)24-23(30)15-27(31)21-8-7-18-14-19(28)10-12-25(18,4)20(21)11-13-26(24,27)5/h7,16-17,19-24,28-31H,6,8-15H2,1-5H3 1392.0;1392.0;1044.0;1156.0;796.0;908.0 2 95.0862:[C][C]=C([C])[C]([C])[C];97.1017:[C]([C])[C]([C])[C][C][C];101.059:[C]([C])([C][O])[C][C][O];243.1634:[C]1[C]=C2[C][C][C][C]C2([C])[C]3[C][C][C]([C])C([C])([C]13)[O];261.173:[C]1[C]=C2[C][C]([C][C]C2([C])[C]3[C][C][C]([C])C([C])([C]13)[O])[O];357.2365:[C]1[C]=C2[C][C][C][C]C2([C])[C]3[C][C]C4([C])[C]([C]([C])[C]([C])[O])[C]([C]C4([C]13)[O])[O] 434.33960995199993 CNP0255511 C27H46O4 95.0862:[C7H10]+H+;97.1017:[C7H12]+H+;101.059:[C5H9O2]+;243.1634:[C17H24O-H]+;261.173:[C17H26O2-H]+;357.2365:[C23H35O3-2H]+ UHFFFAOYSA QSUWZRXBAYTTIZ 166.461403164719 95.0862_342.5;97.1017_406.7;101.059_285.4;243.1634_556.6;261.173_520.9;357.2365_413.9 6 14 1908 1908_CNP0255511 0.8969794065602108 0.5136990146345232 InChI=1S/C27H46O4/c1-16(2)7-6-11-26(4,31)24-22(29)14-21-19-9-8-17-13-18(28)10-12-25(17,3)20(19)15-23(30)27(21,24)5/h8,16,18-24,28-31H,6-7,9-15H2,1-5H3 1392.0;1592.0;1044.0;1156.0;796.0;908.0 2 95.0862:[C][C]=C([C])[C]([C])[C];97.1017:[C][C]=C([C])[C]([C])[C];101.059:[C]([C][O])C([C])([C])[O];243.1634:[C]1[C]=C2[C][C][C][C]C2([C])[C]3[C][C]([C]([C])[C]([C])[C]13)[O];261.173:[C]1[C]=C2[C][C]([C][C]C2([C])[C]3[C][C]([C]([C])[C]([C])[C]13)[O])[O];357.2365:[C]1[C]=C2[C][C][C][C]C2([C])[C]3[C][C](C4([C])[C]([C][C]([C]4C([C])([C][C])[O])[O])[C]13)[O] 434.339609952 CNP0212075 C27H46O4 95.0862:[C7H10]+H+;97.1017:[C7H10+2H]+H+;101.059:[C5H9O2]+;243.1634:[C17H24O-H]+;261.173:[C17H26O2-H]+;357.2365:[C23H35O3-2H]+ UHFFFAOYSA WQNLWBLMUXYKLK 166.15149197377033 95.0862_342.5;97.1017_406.7;101.059_285.4;243.1634_556.6;261.173_520.9;357.2365_413.9 6 14 1908 1908_CNP0212075 0.894191660606832 0.4853643480412879 InChI=1S/C27H46O4/c1-15(2)6-9-22(29)16(3)25-23(30)14-21-19-8-7-17-12-18(28)13-24(31)27(17,5)20(19)10-11-26(21,25)4/h7,15-16,18-25,28-31H,6,8-14H2,1-5H3 1044.0;1156.0;796.0;908.0 2 101.059:[C]([C])([C][O])[C][C][O];243.1634:[C]1[C]=C2[C][C][C][C](C2([C])[C]3[C][C][C]([C])[C]([C])[C]13)[O];261.173:[C]1[C]=C2[C][C]([C][C](C2([C])[C]3[C][C][C]([C])[C]([C])[C]13)[O])[O];357.2365:[C]1[C]=C2[C][C][C][C](C2([C])[C]3[C][C]C4([C])[C]([C][C]([C]4[C]([C])[C]([C])[O])[O])[C]13)[O] 434.33960995199993 CNP0105362 C27H46O4 101.059:[C5H9O2]+;243.1634:[C17H24O-H]+;261.173:[C17H26O2-H]+;357.2365:[C23H35O3-2H]+ UHFFFAOYSA KPXZHYLGRFOLAD 156.98688975549504 101.059_285.4;243.1634_556.6;261.173_520.9;357.2365_413.9 4 14 1908 1908_CNP0105362 0.8788171146834978 0.4824763526533772 InChI=1S/C27H46O4/c1-17(2)7-6-8-18(3)20-9-10-21-22-15-23(29)27(31)16-19(28)11-12-25(27,5)26(22,30)14-13-24(20,21)4/h15,17-21,23,28-31H,6-14,16H2,1-5H3 1044.0;796.0;1392.0;1392.0;1244.0;908.0 2 95.0862:[C]1[C][C]C([C])([C])[C]1;97.1017:[C]([C][C][C][C])[C][C];101.059:[C][C][C]([C][C][O])[O];243.1634:[C]1[C][C]([C]C([C][O])(C1([C])[C]([C][C][C][C])[O])[O])[O];261.173:[C][C][C][C]([C])[C]1[C][C][C]2C(=[C][C][O])[C]([C][C]C12[C])[O];357.2365:[C]([C])[C]([C])[C]1[C][C][C]2C3=[C][C](C4([C][C][C][C]C4([C])C3([C][C]C12[C])[O])[O])[O] 434.33960995199993 CNP0290115 C27H46O4 95.0862:[C7H11]+;97.1017:[C7H14-H]+;101.059:[C5H9O2]+;243.1634:[C13H22O4]+H+;261.173:[C17H27O2-2H]+;357.2365:[C23H35O3-2H]+ UHFFFAOYSA GOMPWPOKPPQMCD 156.05279268922732 95.0862_342.5;97.1017_406.7;101.059_285.4;243.1634_556.6;261.173_520.9;357.2365_413.9 6 14 1908 1908_CNP0290115 0.8106042313310943 0.3961046014519819 InChI=1S/C27H46O4/c1-17(2)6-11-24(30)18(3)22-9-10-23(27(22,5)14-15-28)21-8-7-19-16-20(29)12-13-26(19,4)25(21)31/h7,17-18,20-24,28-30H,6,8-16H2,1-5H3 1392.0;1592.0;696.0;908.0 2 95.0862:[C][C]=C([C])[C]([C])[C];97.1017:[C][C]=C([C])[C]([C])[C];261.173:[C]1[C]=C2[C][C]([C][C]C2([C])C([C]1[C]3[C][C][C][C]3[C])=O)[O];357.2365:[C]1[C]=C2[C][C]([C][C]C2([C])C([C]1[C]3[C][C][C]([C]([C])[C]([C])[O])C3([C])[C][C])=O)[O] 434.33960995199993 CNP0160955 C27H46O4 95.0862:[C7H10]+H+;97.1017:[C7H10+2H]+H+;261.173:[C17H24O2]+H+;357.2365:[C23H35O3-2H]+ UHFFFAOYSA UKIITENPLDPEOU 128.11659869689672 95.0862_342.5;97.1017_406.7;261.173_520.9;357.2365_413.9 4 14 1908 1908_CNP0160955 0.6615895233233867 0.3905155766887417 InChI=1S/C27H46O4/c1-16(2)7-6-8-17(3)20-9-10-21-19-14-24(30)27(31)15-18(28)13-23(29)26(27,5)22(19)11-12-25(20,21)4/h16-23,28-29,31H,6-15H2,1-5H3 1044.0;796.0;1392.0;1044.0;908.0 2 95.0862:[C]1[C][C]C([C])([C])[C]1;97.1017:[C]([C][C][C][C])[C][C];101.059:[C]([C][C]([C][C])[O])[O];261.173:[C]1[C][C]([C][C])C2([C])[C][C][C]3[C]([C]C([C]([C]3[C])[O])=O)[C]12;357.2365:[C]([C])[C]([C])[C]1[C][C][C]2[C]3[C]C(C4([C][C][C][C](C4([C])[C]3[C][C]C12[C])[O])[O])=O 434.33960995199993 CNP0418038 C27H46O4 95.0862:[C7H11]+;97.1017:[C7H14-H]+;101.059:[C5H9O2]+;261.173:[C17H25O2]+;357.2365:[C23H35O3-2H]+ UHFFFAOYSA SJBPBUGDAAYBRC 126.30887709993904 95.0862_342.5;97.1017_406.7;101.059_285.4;261.173_520.9;357.2365_413.9 5 14 1908 1908_CNP0418038 0.6673003383449019 0.3873219675726433 InChI=1S/C27H46O4/c1-16(2)5-8-23(29)17(3)20-6-7-21-19-13-24-27(30)14-18(28)9-12-26(27,15-31-24)22(19)10-11-25(20,21)4/h16-24,28-30H,5-15H2,1-4H3 1044.0;1144.0;1392.0;1044.0;908.0 2 95.0862:[C]1[C][C]C([C])([C])[C]1;97.1017:[C]1[C][C]C([C])([C])[C]1;101.059:[C][C][C]([C][C][O])[O];261.173:[C]1[C][C]([C][C])C2([C])[C][C][C]3[C]([C][C]4[C]([C]3[C]O4)[O])[C]12;357.2365:[C]1[C][C]([C]([C])[C]([C])[O])C2([C])[C][C][C]3[C]([C][C]4C5([C][C][C][C]C35[C]O4)[O])[C]12 434.33960995199993 CNP0428185 C27H46O4 95.0862:[C7H11]+;97.1017:[C7H11+H]+H+;101.059:[C5H9O2]+;261.173:[C17H25O2]+;357.2365:[C23H35O3-2H]+ UHFFFAOYSA CZJSSWZFNKTXGS 125.27593192328088 95.0862_342.5;97.1017_406.7;101.059_285.4;261.173_520.9;357.2365_413.9 5 14 1908 1908_CNP0428185 0.6255778875354456 0.3803789854937244 InChI=1S/C27H46O4/c1-16(2)7-6-8-17(3)19-9-10-20-24(19,4)13-12-21-25(5)14-11-18(28)15-26(25,30)22(29)23-27(20,21)31-23/h16-23,28-30H,6-15H2,1-5H3 1044.0;796.0;1392.0;1244.0;908.0 2 95.0862:[C]1[C][C]C([C])([C])[C]1;97.1017:[C]([C][C][C][C])[C][C];101.059:[C][C][C]([C][C][O])[O];261.173:[C][C][C][C]([C])[C]1[C][C][C]2C1([C])[C][C][C]C23[C]([C][O])O3;357.2365:[C]([C])[C]([C])[C]1[C][C][C]2C1([C])[C][C][C]3C4([C])[C][C][C][C]C4([C]([C]5C23O5)[O])[O] 434.33960995199993 CNP0017691 C27H46O4 95.0862:[C7H11]+;97.1017:[C7H14-H]+;101.059:[C5H9O2]+;261.173:[C17H27O2-2H]+;357.2365:[C23H35O3-2H]+ UHFFFAOYSA DBJWGAREGVFGBK 123.03028457279832 95.0862_342.5;97.1017_406.7;101.059_285.4;261.173_520.9;357.2365_413.9 5 14 1908 1908_CNP0017691 0.6162564807667043 0.3803789854937244 InChI=1S/C27H46O4/c1-16(2)7-6-8-17(3)20-9-10-21-19-14-24(30)27(31)15-18(28)13-23(29)26(27,5)22(19)11-12-25(20,21)4/h16-22,24,28,30-31H,6-15H2,1-5H3 1044.0;796.0;1392.0;1244.0;908.0 2 95.0862:[C]1[C][C]C([C])([C])[C]1;97.1017:[C]([C][C][C][C])[C][C];101.059:[C][C][C]([C]([C])[O])[O];261.173:[C]1[C][C]([C][C])C2([C])[C][C][C]3[C]([C][C]([C]([C]3[C])[O])[O])[C]12;357.2365:[C]([C])[C]([C])[C]1[C][C][C]2[C]3[C][C](C4([C][C][C]C(C4([C])[C]3[C][C]C12[C])=O)[O])[O] 434.339609952 CNP0138241 C27H46O4 95.0862:[C7H11]+;97.1017:[C7H14-H]+;101.059:[C5H8O2]+H+;261.173:[C17H27O2-2H]+;357.2365:[C23H35O3-2H]+ UHFFFAOYSA NGKGCAWHVVDTNN 123.03028457279832 95.0862_342.5;97.1017_406.7;101.059_285.4;261.173_520.9;357.2365_413.9 5 14 1908 1908_CNP0138241 0.6750638169632426 0.3799399772140794 InChI=1S/C27H46O4/c1-16(2)7-6-8-17(3)19-9-10-20-22-24(30)23(29)21-15-18(28)11-12-26(21,5)27(22,31)14-13-25(19,20)4/h16-22,24,28,30-31H,6-15H2,1-5H3 1044.0;796.0;1492.0;1244.0;908.0 2 95.0862:[C]1[C][C]C([C])([C])[C]1;97.1017:[C]([C][C][C][C])[C][C];101.059:[C]([C])([C][C][C]=O)[O];261.173:[C]1[C][C]C2([C])[C][C]C([C][C]12)(C3([C])[C][C][C]([C][C]3)[O])[O];357.2365:[C]([C])[C]([C])[C]1[C][C][C]2[C]3[C](C([C]4[C][C][C][C]C4([C])C3([C][C]C12[C])[O])=O)[O] 434.33960995199993 CNP0318063 C27H46O4 95.0862:[C7H11]+;97.1017:[C7H14-H]+;101.059:[C5H7O2+H]+H+;261.173:[C17H27O2-2H]+;357.2365:[C23H35O3-2H]+ UHFFFAOYSA HDWDAAVLZGJPEN 122.8882911514098 95.0862_342.5;97.1017_406.7;101.059_285.4;261.173_520.9;357.2365_413.9 5 14 1908 1908_CNP0318063 0.6636396992179597 0.3753564409326841 InChI=1S/C27H46O4/c1-16(2)6-5-7-17(15-28)19-10-11-20-18-8-9-22-24(30)25(31)23(29)14-27(22,4)21(18)12-13-26(19,20)3/h17-25,28-31H,1,5-15H2,2-4H3 796.0;696.0;1392.0;1156.0;1056.0 2 95.0862:[C]([C][C][C])C(=[C])[C];97.1017:[C]([C][C][C])C(=[C])[C];101.059:[C]([C])[C][C]([C][O])[O];261.173:[C]1[C][C]2[C]([C])[C]([C])[C][C][C]2C3([C])[C][C][C]([C]([C]13)[O])[O];355.2878:[C]([C][C][C]([C])[C]1[C][C][C]2[C]3[C][C][C]([C][O])C([C])([C])[C]3[C][C]C12[C])C(=[C])[C] 434.33960995199993 CNP0018642 C27H46O4 95.0862:[C7H12-H]+;97.1017:[C7H12]+H+;101.059:[C5H9O2]+;261.173:[C17H26O2-H]+;355.2878:[C25H39O]+ UHFFFAOYSA HNQRMOJTAJJNGJ 121.40578608526408 95.0862_342.5;97.1017_406.7;101.059_285.4;261.173_520.9;355.2878_428.1 5 14 1908 1908_CNP0018642 0.8209847297972628 0.3753564409326841 InChI=1S/C27H46O4/c1-17(2)6-5-7-18(16-28)20-8-9-21-19-10-15-27(31)24(30)23(29)12-14-26(27,4)22(19)11-13-25(20,21)3/h18-24,28-31H,1,5-16H2,2-4H3 796.0;696.0;1392.0;1156.0;1056.0 2 95.0862:[C]([C][C][C])C(=[C])[C];97.1017:[C]([C][C][C])C(=[C])[C];101.059:[C]([C])([C])[C]([C][O])[O];261.173:[C]1[C][C]2[C]([C][C]C3([C]([C][C][C]C23[C])[O])[O])[C]([C])[C]1[C];355.2878:[C]([C][C][C]([C])[C]1[C][C][C]2[C]3[C][C][C](C([C])([C][C])[C]3[C][C]C12[C])[O])C(=[C])[C] 434.33960995199993 CNP0018643 C27H46O4 95.0862:[C7H12-H]+;97.1017:[C7H12]+H+;101.059:[C5H8O2]+H+;261.173:[C17H26O2-H]+;355.2878:[C25H39O]+ UHFFFAOYSA MCRKOLHFMSSLCG 121.40578608526408 95.0862_342.5;97.1017_406.7;101.059_285.4;261.173_520.9;355.2878_428.1 5 14 1908 1908_CNP0018643 0.8209847297972628 0.3644264997008059 InChI=1S/C27H46O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-27(30)31-22-17-18-24-20-21-25(28)26(29)23-24/h20-21,23,28-29H,2-19,22H2,1H3 1684.0;796.0;696.0;1772.0;908.0 2 95.0862:[C]([C][C])c([c][c])[c];97.1017:[C]([C])[C][C][C][C][C];101.059:[C]([C])[C]C(=O)O[C];261.173:[C]([C])[C][C][C][C][C][C][C]C(=O)O[C][C][C]c([c][c])[c];357.2365:[C]([C])[C][C][C][C][C][C][C][C][C][C][C]C(=O)O[C][C][C]c1[c][c][c]c([c]1)[O] 434.339609952 CNP0272302 C27H46O4 95.0862:[C7H9+H]+H+;97.1017:[C7H14-H]+;101.059:[C5H8O2]+H+;261.173:[C17H27O2-2H]+;357.2365:[C23H35O3-2H]+ UHFFFAOYSA VSHRDRLWIGYQBJ 117.8705913678784 95.0862_342.5;97.1017_406.7;101.059_285.4;261.173_520.9;357.2365_413.9 5 14 1908 1908_CNP0272302 0.4485116235039352 0.3607799804851513 InChI=1S/C27H46O4/c1-17-7-8-20-19(11-15-26(20,5)29)24(2,3)18(17)9-10-21-25(4)14-13-23(28)31-22(25)12-16-27(21,6)30/h7,18-23,28-30H,8-16H2,1-6H3 1044.0;1144.0;1144.0;1156.0;1168.0 2 95.0862:C([C])(=[C])[C][C]([C])[C];97.1017:C([C])(=[C])[C][C]([C])[C];101.059:[C]1[C][C]([O])O[C][C]1;261.173:[C]([C][C]C([C])=[C])[C]1C2([C])[C][C][C]O[C]2[C][C]C1([C])[O];355.2878:[C]1[C]=C([C])[C]([C][C][C]2C([C])([C])[C][C][C]C2([C])[O])C([C])([C])[C]3[C][C][C]([C])[C]13 434.33960995199993 CNP0167351 C27H46O4 95.0862:[C7H11]+;97.1017:[C7H11+H]+H+;101.059:[C5H7O2+H]+H+;261.173:[C17H26O2-H]+;355.2878:[C25H40O-H]+ UHFFFAOYSA QHUWGQUBUQPIRE 116.69115634672484 95.0862_342.5;97.1017_406.7;101.059_285.4;261.173_520.9;355.2878_428.1 5 14 1908 1908_CNP0167351 0.6027212087370867 0.3599126275939681 InChI=1S/C27H46O4/c1-6-18-22-14-17(28)9-11-27(22,5)21-10-12-26(4)19(15(2)13-16(3)25(30)31)7-8-20(26)23(21)24(18)29/h15-24,28-29H,6-14H2,1-5H3,(H,30,31) 1044.0;1044.0;696.0;1156.0;1244.0 2 95.0862:[C]1[C][C]C([C])([C])[C]1;97.1017:[C]([C])([C][C][C])[C][C];101.059:[C][C][C]([C])C(=O)[O];261.173:[C]1[C][C]([C]([C])[C][C]([C])C(=O)[O])C2([C])[C][C][C][C]([C]12)[C];355.2878:[C]([C])[C]1[C]([C])C([C])([C][C])[C]2[C][C]C3([C])[C]([C][C][C]3[C]2[C]1[O])[C]([C])[C][C][C] 434.33960995199993 CNP0079994 C27H46O4 95.0862:[C7H11]+;97.1017:[C7H12]+H+;101.059:[C5H8O2]+H+;261.173:[C17H26O2-H]+;355.2878:[C25H41O-2H]+ UHFFFAOYSA HSINOMROUCMIEA 116.4106185749318 95.0862_342.5;97.1017_406.7;101.059_285.4;261.173_520.9;355.2878_428.1 5 14 1908 1908_CNP0079994 0.6702447120694495 0.3575028583265062 InChI=1S/C27H46O4/c1-15(14-28)5-8-23-16(2)25-24(31-23)12-20-18-7-6-17-11-21(29)22(30)13-27(17,4)19(18)9-10-26(20,25)3/h15-25,28-30H,5-14H2,1-4H3 1256.0;1056.0;1056.0;1244.0;1156.0 2 95.0862:[C]([C][C][C])[C][C][C];97.1017:[C]([C][C][C])[C][C][C];101.059:[C]([C][C][C][O])[C][O];261.173:[C]([C][C][C][O])[C]1[C]([C])[C]2[C]([C][C]3[C][C][C][C]C32[C])O1;355.2878:[C]1[C][C]([C])C([C])([C])[C]2[C][C]C3([C])[C]([C][C]4[C]3[C]([C])[C]([C][C][C]([C])[C])O4)[C]12 434.339609952 CNP0075095 C27H46O4 95.0862:[C7H13-2H]+;97.1017:[C7H13]+;101.059:[C5H9O2]+;261.173:[C17H27O2-2H]+;355.2878:[C25H40O-H]+ UHFFFAOYSA SVWCNSPVVPYDOJ 115.6311996006007 95.0862_342.5;97.1017_406.7;101.059_285.4;261.173_520.9;355.2878_428.1 5 14 1908 1908_CNP0075095 0.6210661127819929 0.3519696869429558 InChI=1S/C27H46O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-24(28)22-25(29)19-17-23-18-20-26(30)27(21-23)31-2/h18,20-21,24,28,30H,3-17,19,22H2,1-2H3 796.0;696.0;1772.0;908.0 2 97.1017:[C]([C])[C][C][C][C][C];101.059:[C]([C])[C]([C][C]=O)[O];261.173:[C]([C])[C][C][C][C][C][C][C]([C]C([C][C]c([c][c])[c])=O)[O];357.2365:[C]([C])[C][C][C][C][C][C][C][C][C][C][C]([C]C([C][C]c1[c][c]c([c][c]1)[O])=O)[O] 434.339609952 CNP0026951 C27H46O4 97.1017:[C7H14-H]+;101.059:[C5H8O2]+H+;261.173:[C17H27O2-2H]+;357.2365:[C23H35O3-2H]+ UHFFFAOYSA PBVYYGQREMPCPL 113.84154329499626 97.1017_406.7;101.059_285.4;261.173_520.9;357.2365_413.9 4 14 1908 1908_CNP0026951 0.4299417329603601 0.3493723602449685 InChI=1S/C27H46O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(28)30-22-20-26(2,3)23-19-25(29)31-27(23,4)21-22/h19,22H,5-18,20-21H2,1-4H3 796.0;708.0;1256.0;1144.0 2 97.1017:[C]([C])[C][C][C][C][C];101.059:[C]([C])[C][C]C(=O)[O];261.173:[C]([C])[C][C][C][C]C(=O)O[C]1[C]C([C])([C])C(=[C])[C]([C])[C]1;355.2878:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C]C(=O)O[C][C][C]([C])O[C]=O 434.339609952 CNP0328982 C27H46O4 97.1017:[C7H14-H]+;101.059:[C5H8O2]+H+;261.173:[C17H27O2-2H]+;355.2878:[C21H37O4+H]+H+ UHFFFAOYSA TUSWWSUBXAJODB 113.00146049608152 97.1017_406.7;101.059_285.4;261.173_520.9;355.2878_428.1 4 14 1908 1908_CNP0328982 0.5056544725951602 0.3317326301403013 InChI=1S/C27H46O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-26(29)24(28)22-25(31-2)27(23)30/h22,29H,3-21H2,1-2H3 1408.0;796.0;908.0;708.0;908.0 2 95.0862:[C]([C])[C][C][C][C][C];97.1017:[C]([C])[C][C][C][C][C];141.0151:C1([C]=C(C([C]=C1[O])=O)[O])=O;149.0233:[C]([C])C1=C(C([C]=[C]C1=O)=O)[O];357.2365:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]C1=C(C([C]=[C]C1=O)=O)[O] 434.339609952 CNP0316400 C27H46O4 95.0862:[C7H12-H]+;97.1017:[C7H14-H]+;141.0151:[C6H2O4+2H]+H+;149.0233:[C8H5O3]+;357.2365:[C23H35O3-2H]+ UHFFFAOYSA UKZGKCBDUXZRAW 107.2960427487061 95.0862_342.5;97.1017_406.7;141.0151_335.4;149.0233_463.8;357.2365_413.9 5 14 1908 1908_CNP0316400 0.49526431109632346 0.3125713292362452 InChI=1S/C27H46O4/c1-16(2)7-6-8-17(3)20-9-10-21-19-14-24(30)27(31)15-18(28)13-23(29)26(27,5)22(19)11-12-25(20,21)4/h7,17-24,28-31H,6,8-15H2,1-5H3 796.0;696.0;1392.0;696.0;1244.0 2 95.0862:[C]([C][C][C][C])=[C][C];97.1017:[C]([C][C][C][C])=[C][C];101.059:[C]([C][C]([C][C])[O])[O];243.1634:[C][C][C]1[C][C][C](C2([C][C]([C][C](C12[C])[O])[O])[O])[O];261.173:[C]1[C][C]([C][C])C2([C])[C][C][C]3[C]([C][C]([C]([C]3[C])[O])[O])[C]12 434.33960995199993 CNP0128325 C27H46O4 95.0862:[C7H12-H]+;97.1017:[C7H12]+H+;101.059:[C5H9O2]+;243.1634:[C13H22O4]+H+;261.173:[C17H27O2-2H]+ UHFFFAOYSA WHCOCCNOFIUMOT 101.09848611988456 95.0862_342.5;97.1017_406.7;101.059_285.4;243.1634_556.6;261.173_520.9 5 14 1908 1908_CNP0128325 0.857137388432334 0.3125713292362452 InChI=1S/C27H46O4/c1-16(2)7-6-8-17(3)20-9-10-21-19-13-23(30)27(31)14-18(28)11-12-26(27,5)24(19)22(29)15-25(20,21)4/h6-7,16-24,28-31H,8-15H2,1-5H3 796.0;696.0;1392.0;696.0;1244.0 2 95.0862:[C](=[C][C][C][C])[C][C];97.1017:[C](=[C][C][C][C])[C][C];101.059:[C][C][C]([C][C][O])[O];243.1634:[C]1[C][C]([C]C2([C]([C][C][C]([C]([C])[O])C12[C])[O])[O])[O];261.173:[C]=[C][C][C]([C])[C]1[C][C][C]2[C]([C][C][O])[C][C]([C]C12[C])[O] 434.33960995199993 CNP0431650 C27H46O4 95.0862:[C7H12-H]+;97.1017:[C7H12]+H+;101.059:[C5H9O2]+;243.1634:[C13H22O4]+H+;261.173:[C17H27O2-2H]+ UHFFFAOYSA MRPNRJGKFQKVLM 101.09848611988456 95.0862_342.5;97.1017_406.7;101.059_285.4;243.1634_556.6;261.173_520.9 5 14 1908 1908_CNP0431650 0.857137388432334 0.3006357370374063 InChI=1S/C27H46O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-25(29)23-27(30-2)22-21-26(31-27)19-17-24(28)18-20-26/h17-20,25,29H,3-16,21-23H2,1-2H3 1604.0;796.0;1056.0;1244.0;908.0 2 95.0862:[C](=[C])[C]([C]=[C])[C][C];97.1017:[C]([C])[C][C][C][C][C];101.059:[C]([C])([C][C]O[C])[O];149.0233:[C]1=[C]C([C]=[C][C]1O[C]O[C])=O;357.2365:[C]([C])[C][C][C][C][C][C][C][C][C][C][C]([C][C]1[C][C]C2([C]=[C]C([C]=[C]2)=O)O1)[O] 434.339609952 CNP0248023 C27H46O4 95.0862:[C7H8+2H]+H+;97.1017:[C7H14-H]+;101.059:[C5H9O2]+;149.0233:[C8H7O3-2H]+;357.2365:[C23H35O3-2H]+ UHFFFAOYSA LOBKLUVDTHVJSR 97.23802231728516 95.0862_342.5;97.1017_406.7;101.059_285.4;149.0233_463.8;357.2365_413.9 5 14 1908 1908_CNP0248023 0.45147457956866854 0.2829122193062854 InChI=1S/C27H46O4/c1-16(15-28)5-8-23(30)17(2)25-24(31)14-22-20-7-6-18-13-19(29)9-11-26(18,3)21(20)10-12-27(22,25)4/h6,16-17,19-25,28-31H,5,7-15H2,1-4H3 1392.0;1392.0;796.0;1244.0;1044.0 2 95.0862:[C][C]=C([C])[C]([C])[C];97.1017:[C]([C])[C]([C])[C][C][C];101.059:[C]([C][C][C][O])[C][O];243.1634:[C]1[C]=C([C])C([C])([C])[C]2[C][C]C3([C])[C]([C][C]([C]3)[O])[C]12;261.173:[C]1[C]=C([C][C][O])[C]([C])[C]2[C][C]C3([C])[C]([C][C]([C]3)[O])[C]12 434.33960995199993 CNP0219502 C27H46O4 95.0862:[C7H10]+H+;97.1017:[C7H12]+H+;101.059:[C5H10O2-H]+;243.1634:[C17H25O-2H]+;261.173:[C17H25O2]+ UHFFFAOYSA HJMSZKKOQIZOLJ 91.50550418865993 95.0862_342.5;97.1017_406.7;101.059_285.4;243.1634_556.6;261.173_520.9 5 14 1908 1908_CNP0219502 0.7957670920768322 0.2807824383932292 InChI=1S/C27H46O4/c1-24(2,30)11-6-12-27(5,31)23-22(29)16-21-19-8-7-17-15-18(28)9-13-25(17,3)20(19)10-14-26(21,23)4/h7,18-23,28-31H,6,8-16H2,1-5H3 1392.0;1392.0;1044.0;1244.0;1044.0 2 95.0862:[C][C]=C([C])[C]([C])[C];97.1017:[C]([C])[C]([C])[C][C][C];101.059:[C]([C][O])C([C])([C])[O];243.1634:[C]1[C]=C([C])C([C])([C])[C]2[C][C]C3([C])[C]([C][C]([C]3)[O])[C]12;261.173:[C]1[C]=[C][C]([C])[C]2[C][C]C3([C])[C]([C][C]([C]3[C]([C])[O])[O])[C]12 434.33960995199993 CNP0220153 C27H46O4 95.0862:[C7H10]+H+;97.1017:[C7H12]+H+;101.059:[C5H9O2]+;243.1634:[C17H25O-2H]+;261.173:[C17H25O2]+ UHFFFAOYSA KQTBMRBMNBEPAZ 90.81664501976836 95.0862_342.5;97.1017_406.7;101.059_285.4;243.1634_556.6;261.173_520.9 5 14 1908 1908_CNP0220153 0.7987888134248712 0.2636620514179195 InChI=1S/C27H46O4/c1-17(2)6-5-7-18(3)21-8-9-22-24-23(30)15-19-14-20(29)10-11-26(19,16-28)27(24,31)13-12-25(21,22)4/h15,17-18,20-24,28-31H,5-14,16H2,1-4H3 1044.0;796.0;1392.0;896.0 2 95.0862:[C]1[C][C]C([C])([C])[C]1;97.1017:[C]([C][C][C][C])[C][C];101.059:[C]([C][C][O])[C][C][O];357.2365:[C][C][C][C]([C])[C]1[C][C][C]2[C]3[C]([C]=C4[C][C]([C][C][C]4C3([C][C]C12[C])[O])[O])[O] 434.33960995199993 CNP0144174 C27H46O4 95.0862:[C7H11]+;97.1017:[C7H14-H]+;101.059:[C5H9O2]+;357.2365:[C23H35O3-2H]+ UHFFFAOYSA IHAYVMNCCIGXGO 85.27920430433345 95.0862_342.5;97.1017_406.7;101.059_285.4;357.2365_413.9 4 14 1908 1908_CNP0144174 0.7402125336388489 0.2615987278707039 InChI=1S/C27H46O4/c1-17(2)7-6-8-18(3)21-9-10-22(26(21,4)13-14-28)20-16-24(30)23-15-19(29)11-12-27(23,5)25(20)31/h16-19,21-24,28-30H,6-15H2,1-5H3 1156.0;796.0;1392.0;908.0 2 95.0862:[C]1[C][C][C][C][C]1[C];97.1017:[C]([C][C][C][C])[C][C];101.059:[C]([C])([C][C][C][O])[O];357.2365:[C]([C])[C]([C])[C]1[C][C][C](C2=[C][C]([C]3[C][C]([C][C]C3([C])C2=O)[O])[O])C1([C])[C][C] 434.33960995199993 CNP0242030 C27H46O4 95.0862:[C7H9+H]+H+;97.1017:[C7H14-H]+;101.059:[C5H9O2]+;357.2365:[C23H35O3-2H]+ UHFFFAOYSA JBBOTAYOANLXIB 84.61184019416791 95.0862_342.5;97.1017_406.7;101.059_285.4;357.2365_413.9 4 14 1908 1908_CNP0242030 0.5869487989401692 0.2610397531356415 InChI=1S/C27H46O4/c1-17(2)7-6-8-18(3)21-9-10-22(25(21,4)13-14-28)20-15-23-27(31-23)16-19(29)11-12-26(27,5)24(20)30/h17-23,28-29H,6-16H2,1-5H3 1244.0;796.0;1404.0;908.0 2 95.0862:[C]([C])[C]([C])[C][C][C];97.1017:[C]([C][C][C][C])[C][C];101.059:[C][C][C]([C][C][O])[O];357.2365:[C]([C])[C]([C])[C]1[C][C][C]([C]2[C][C]3C4([C][C]([C][C]C4([C])C2=O)[O])O3)C1([C])[C][C] 434.33960995199993 CNP0103561 C27H46O4 95.0862:[C7H13-2H]+;97.1017:[C7H14-H]+;101.059:[C5H8O2]+H+;357.2365:[C23H35O3-2H]+ UHFFFAOYSA QKTFOALELBKRRS 84.43104466300976 95.0862_342.5;97.1017_406.7;101.059_285.4;357.2365_413.9 4 14 1908 1908_CNP0103561 0.5465343832751184 0.2480968491526442 InChI=1S/C23H42N6O2/c1-2-3-4-5-6-7-8-9-13-18-20(19-14-12-16-29(19)23(26)28-18)21(30)31-17-11-10-15-27-22(24)25/h18H,2-17H2,1H3,(H2,26,28)(H4,24,25,27) 1201.0;796.0;653.0;1213.0;708.0 2 95.0862:[C]([C])[C][C][C][C][C];97.1017:[C]([C])[C][C][C][C][C];101.059:[C]([C][C])[C]O[C]=O;149.0233:[C]1[C][C]N(C1=[C]C(=O)[O])[C]=[N];261.173:[C]([C])[C][C][C][C][C][C]1C(=C2[C][C][C]N2C(=[N])[N]1)[C]=O 434.336924584 CNP0429360 C23H42N6O2 95.0862:[C7H13-2H]+;97.1017:[C7H14-H]+;101.059:[C5H8O2]+H+;149.0233:[C7H7N2O2-2H]+;261.173:[C15H23N3O]+ UHFFFAOYSA GZDREYMWXMUQFI 80.244774598275 95.0862_342.5;97.1017_406.7;101.059_285.4;149.0233_463.8;261.173_520.9 5 14 1908 1908_CNP0429360 0.42096999522203793 0.1945204255472503 InChI=1S/C27H46O4/c1-16(2)7-6-8-17(3)20-9-10-21-19-13-23(30)27(31)14-18(28)11-12-26(27,5)24(19)22(29)15-25(20,21)4/h7,17-24,28-31H,6,8-15H2,1-5H3 796.0;696.0;1392.0;696.0 2 95.0862:[C]([C][C][C][C])=[C][C];97.1017:[C]([C][C][C][C])=[C][C];101.059:[C][C][C]([C][C][O])[O];243.1634:[C]1[C][C]([C]C2([C]([C][C][C]([C]([C])[O])C12[C])[O])[O])[O] 434.33960995199993 CNP0435076 C27H46O4 95.0862:[C7H12-H]+;97.1017:[C7H12]+H+;101.059:[C5H9O2]+;243.1634:[C13H22O4]+H+ UHFFFAOYSA VRUIMLWPEVMXGZ 62.91594494695047 95.0862_342.5;97.1017_406.7;101.059_285.4;243.1634_556.6 4 14 1908 1908_CNP0435076 0.8162752360739544 0.1741724954651753 InChI=1S/C27H46O4/c1-17(7-6-12-24(2,3)30)20-8-9-21-19-15-23(29)27(31)16-18(28)10-14-26(27,5)22(19)11-13-25(20,21)4/h17-18,20,22-23,28-31H,6-16H2,1-5H3 1244.0;1044.0;1392.0;1044.0 2 95.0862:[C]([C])[C]([C])[C][C][C];97.1017:[C]([C])[C]([C])[C][C][C];101.059:[C][C][C]([C][C][O])[O];261.173:[C]1[C][C]([C][C])C2([C])[C][C][C]3C([C][C]([C]([C]3[C])[O])[O])=C12 434.33960995199993 CNP0126455 C27H46O4 95.0862:[C7H13-2H]+;97.1017:[C7H13]+;101.059:[C5H9O2]+;261.173:[C17H25O2]+ UHFFFAOYSA CMHZEZSZYMDGID 56.33458339981948 95.0862_342.5;97.1017_406.7;101.059_285.4;261.173_520.9 4 14 1908 1908_CNP0126455 0.7655841814687536 0.1724077494617101 InChI=1S/C27H46O4/c1-15(2)22(29)7-6-16(3)20-14-24(31)25-18-13-23(30)21-12-17(28)8-10-26(21,4)19(18)9-11-27(20,25)5/h15-23,25,28-30H,6-14H2,1-5H3 1156.0;1392.0;1392.0;1044.0 2 95.0862:[C]1[C][C][C][C][C]1[C];97.1017:[C]([C])[C]([C])[C][C][C];101.059:[C]([C])([C][C][C][O])[O];261.173:[C]1[C][C]2[C]([C][C]([C][C]2[C])[O])[C]3C([C][C]([C][C])C13[C])=O 434.33960995199993 CNP0390350 C27H46O4 95.0862:[C7H9+H]+H+;97.1017:[C7H12]+H+;101.059:[C5H9O2]+;261.173:[C17H25O2]+ UHFFFAOYSA FHNDIJNVQICWKQ 55.76379160719924 95.0862_342.5;97.1017_406.7;101.059_285.4;261.173_520.9 4 14 1908 1908_CNP0390350 0.5996976261820078 0.1717659872220631 InChI=1S/C27H46O4/c1-16(15-28)6-5-7-17(2)20-8-9-21-25-22(14-24(31)27(20,21)4)26(3)11-10-19(29)12-18(26)13-23(25)30/h15-25,29-31H,5-14H2,1-4H3 1056.0;796.0;1392.0;1156.0 2 95.0862:[C]1[C][C][C][C][C]1[C];97.1017:[C]([C][C][C][C])[C][C];101.059:[C]([C][C][O])[C][C][O];261.173:[C]1[C][C][C][C]2[C][C]([C]3[C]([C])[C]([C])[C]([C][C]3C12[C])[O])[O] 434.33960995199993 CNP0082935 C27H46O4 95.0862:[C7H10]+H+;97.1017:[C7H14-H]+;101.059:[C5H9O2]+;261.173:[C17H26O2-H]+ UHFFFAOYSA USFJGINJGUIFSY 55.55621917553779 95.0862_342.5;97.1017_406.7;101.059_285.4;261.173_520.9 4 14 1908 1908_CNP0082935 0.602709170947318 0.1693272318977221 InChI=1S/C27H46O4/c1-15(5-8-23-16(2)14-31-23)19-6-7-20-25-21(13-24(30)27(19,20)4)26(3)10-9-18(28)11-17(26)12-22(25)29/h15-25,28-30H,5-14H2,1-4H3 1056.0;1044.0;1392.0;1156.0 2 95.0862:[C]1[C][C][C][C][C]1[C];97.1017:[C][C][C][C]([C])[C][C];101.059:[C]([C][C][O])[C][C][O];261.173:[C]1[C][C][C][C]2[C][C]([C]3[C]([C])[C]([C])[C]([C][C]3C12[C])[O])[O] 434.33960995199993 CNP0108317 C27H46O4 95.0862:[C7H10]+H+;97.1017:[C7H13]+;101.059:[C5H9O2]+;261.173:[C17H26O2-H]+ UHFFFAOYSA RGPNYVBWRHBEEH 54.76742491244868 95.0862_342.5;97.1017_406.7;101.059_285.4;261.173_520.9 4 14 1908 1908_CNP0108317 0.5596106910067988 0.1693272318977221 InChI=1S/C27H46O4/c1-16(5-4-6-17-14-31-15-17)20-7-8-21-25-22(13-24(30)27(20,21)3)26(2)10-9-19(28)11-18(26)12-23(25)29/h16-25,28-30H,4-15H2,1-3H3 1056.0;1044.0;1392.0;1156.0 2 95.0862:[C]1[C][C][C][C][C]1[C];97.1017:[C]([C])[C]([C])[C][C][C];101.059:[C]([C][C][O])[C][C][O];261.173:[C]1[C][C][C][C]2[C][C]([C]3[C]([C])[C]([C])[C]([C][C]3C12[C])[O])[O] 434.33960995199993 CNP0301708 C27H46O4 95.0862:[C7H10]+H+;97.1017:[C7H13]+;101.059:[C5H9O2]+;261.173:[C17H26O2-H]+ UHFFFAOYSA UHVWHYLAKWRVGN 54.76742491244868 95.0862_342.5;97.1017_406.7;101.059_285.4;261.173_520.9 4 14 1908 1908_CNP0301708 0.547227668170972 0.1664128002645854 InChI=1S/C27H46O4/c1-15(2)22(29)7-6-16(3)20-14-24(31)25-18-13-23(30)21-12-17(28)8-10-26(21,4)19(18)9-11-27(20,25)5/h6-7,15-25,28-31H,8-14H2,1-5H3 1156.0;1392.0;1392.0;1156.0 2 95.0862:[C]1[C][C][C][C][C]1[C];97.1017:[C]([C])[C]([C])[C][C][C];101.059:[C]([C])([C][C][C][O])[O];261.173:[C]1[C][C][C][C]2[C]([C][C]3[C]([C][C][C]([C])[C]3[C][O])C12[C])[O] 434.339609952 CNP0239271 C27H46O4 95.0862:[C7H9+H]+H+;97.1017:[C7H12]+H+;101.059:[C5H9O2]+;261.173:[C17H26O2-H]+ UHFFFAOYSA PNJDDNGAXOYFJN 53.82477727189263 95.0862_342.5;97.1017_406.7;101.059_285.4;261.173_520.9 4 14 1908 1908_CNP0239271 0.7749274015030028 0.1657724320828692 InChI=1S/C27H46O4/c1-15(14-28)5-8-22-16(2)25-23(31-22)13-21-19-7-6-17-11-18(29)12-24(30)27(17,4)20(19)9-10-26(21,25)3/h15-25,28-30H,5-14H2,1-4H3 1256.0;1056.0;1056.0;1244.0 2 95.0862:[C]([C][C][C])[C][C][C];97.1017:[C]([C][C][C])[C][C][C];101.059:[C]([C][C][C][O])[C][O];261.173:[C]([C][C][C][O])[C]1[C]([C])[C]2[C]([C][C]3[C][C][C][C]C32[C])O1 434.339609952 CNP0290442 C27H46O4 95.0862:[C7H13-2H]+;97.1017:[C7H13]+;101.059:[C5H9O2]+;261.173:[C17H27O2-2H]+ UHFFFAOYSA MDURQBXEJWFCKW 53.61765573618093 95.0862_342.5;97.1017_406.7;101.059_285.4;261.173_520.9 4 14 1908 1908_CNP0290442 0.5515937105701977 0.1655900061582676 InChI=1S/C27H46O4/c1-16(15-28)7-12-27(30)17(2)24-23(31-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28-30H,5-15H2,1-4H3 1056.0;1256.0;1056.0;1244.0 2 95.0862:[C]1[C][C][C][C][C]1[C];97.1017:[C]1[C][C][C][C][C]1[C];101.059:[C]([C][C][C][O])[C][O];261.173:[C]([C])[C]1[C][C][C]C2([C])[C]1[C][C]3[C]2[C]([C])C([C][C])([O])O3 434.339609952 CNP0160485 C27H46O4 95.0862:[C7H10]+H+;97.1017:[C7H10+2H]+H+;101.059:[C5H9O2]+;261.173:[C17H27O2-2H]+ UHFFFAOYSA BLAWZIKKZHLPBD 53.55865165269283 95.0862_342.5;97.1017_406.7;101.059_285.4;261.173_520.9 4 14 1908 1908_CNP0160485 0.5246904028332239 0.1599025278329977 InChI=1S/C27H46O4/c1-18-7-10-22(29)15-21(18)9-8-20-6-5-13-27(4)24(11-12-25(20)27)19(2)14-23(30)16-26(3,31)17-28/h8-9,18-19,22-25,28-31H,5-7,10-17H2,1-4H3 972.0;1144.0;696.0;1244.0 2 95.0862:[C]1[C][C]([C])[C][C][C]1;97.1017:[C][C][C]([C])C(=[C])[C];101.059:[C]([C])([C][C]([C])[O])[O];243.1634:[C]1[C][C][C]([C])[C]([C][C])C1=[C][C]=C2[C][C]([C][C][C]2)[O] 434.33960995199993 CNP0228519 C27H46O4 95.0862:[C7H10]+H+;97.1017:[C7H11+H]+H+;101.059:[C5H9O2]+;243.1634:[C17H25O-2H]+ UHFFFAOYSA MFJFGVYYYBRESE 51.7190861047924 95.0862_342.5;97.1017_406.7;101.059_285.4;243.1634_556.6 4 14 1908 1908_CNP0228519 0.5879450445197455 0.0391798493609712 InChI=1S/C27H46O4/c1-6-7-8-9-10-11-12-13-14-15-16-17-24(29)30-23-20-25(3,4)27(19-18-22(2)28)26(5,21-23)31-27/h18-19,23H,6-17,20-21H2,1-5H3 796.0;708.0 2 97.1017:[C]([C])[C][C][C][C][C];101.059:[C]([C])[C][C]C(=O)[O] 434.339609952 CNP0118807 C27H46O4 97.1017:[C7H14-H]+;101.059:[C5H8O2]+H+ UHFFFAOYSA YKFINIJXJPTKCG 12.672382545379048 97.1017_406.7;101.059_285.4 2 14 1908 1908_CNP0118807 0.3981264983547377 1.0 InChI=1S/C26H48O6/c1-22-23(27)21-24(28)26(32-22)31-20-18-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-19-25(29)30/h17,19,22-24,26-28H,2-16,18,20-21H2,1H3,(H,29,30) 796.0;696.0;796.0;696.0;448.0;896.0;708.0;696.0;348.0;896.0;896.0;808.0;908.0;1168.0;348.0 2 69.0699:[C]([C])[C][C][C];81.0705:[C]([C])[C][C][C]=[C];83.0849:[C]([C])[C][C][C][C];95.0857:[C]([C])[C][C][C][C]=[C];101.0599:[C]([C])[C]=[C]C(=O)[O];107.0859:[C]([C])[C][C][C][C][C]=[C];109.0641:[C]([C])[C][C][C]=[C][C]=O;109.1003:[C]([C])[C][C][C][C][C]=[C];113.0618:[C]([C])[C][C]=[C]C(=O)[O];121.1014:[C]([C])[C][C][C][C][C][C]=[C];135.1187:[C]([C])[C][C][C][C][C][C][C]=[C];313.2729:[C]([C][C][C][C][C][C][C][C][C][C]O[C]1[C]([C][C][C]([C])O1)[O])[C][C];328.2902:[C]([C][C][C][C][C][C][C][C][C][C]O[C]1[C]([C][C][C]([C])O1)[O])[C][C][C];379.2832:[C]([C][C][C][C][C][C][C][C][C][C]O[C]([C][C])[O])[C][C][C][C][C][C][C]=[C]C(=O)[O];441.3212:[C]([C][C][C][C][C][C][C][C][C][C]O[C]1[C]([C][C]([C]O1)[O])[O])[C][C][C][C][C][C][C]=[C]C(=O)[O] 456.3450892559999 CNP0083110 C26H48O6 69.0699:[C5H10-H]+;81.0705:[C6H9]+;83.0849:[C6H12-H]+;95.0857:[C7H11]+;101.0599:[C5H7O2+H]+H+;107.0859:[C8H13-2H]+;109.0641:[C7H9O]+;109.1003:[C8H13]+;113.0618:[C6H9O2]+;121.1014:[C9H15-2H]+;135.1187:[C10H17-2H]+;313.2729:[C19H35O3+H]+H+;328.2902:[C20H37O3+2H]+H+;379.2832:[C23H40O4-H]+;441.3212:[C25H45O6]+ UHFFFAOYSA AIUNLQUMHTUTNR 312.6436032938653 69.0699_181.6;81.0705_204.3;83.0849_331.5;95.0857_431.4;101.0599_386.0;107.0859_426.8;109.0641_267.9;109.1003_417.8;113.0618_249.8;121.1014_295.2;135.1187_295.2;313.2729_258.8;328.2902_254.3;379.2832_186.2;441.3212_317.9 15 29 1399 1399_CNP0083110 0.8913643451715212 1.0 InChI=1S/C26H48O6/c1-21(31-26-24(28)20-23(27)22(2)32-26)18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-25(29)30/h17,19,21-24,26-28H,3-16,18,20H2,1-2H3,(H,29,30) 796.0;696.0;796.0;696.0;448.0;896.0;708.0;696.0;348.0;896.0;896.0;808.0;908.0;1168.0;348.0 2 69.0699:[C]([C])[C][C][C];81.0705:[C]([C])[C][C][C]=[C];83.0849:[C]([C])[C][C][C][C];95.0857:[C]([C])[C][C][C][C]=[C];101.0599:[C]([C])[C]=[C]C(=O)[O];107.0859:[C]([C])[C][C][C][C][C]=[C];109.0641:[C]([C])[C][C][C]=[C][C]=O;109.1003:[C]([C])[C][C][C][C][C]=[C];113.0618:[C]([C])[C][C]=[C]C(=O)[O];121.1014:[C]([C])[C][C][C][C][C][C]=[C];135.1187:[C][C][C][C][C][C][C][C][C]=[C];313.2729:[C]([C][C][C])[C][C][C][C][C][C][C][C]([C])O[C]1[C]([C][C][C]([C])O1)[O];328.2902:[C]([C][C][C][C])[C][C][C][C][C][C][C][C]([C])O[C]1[C]([C][C][C]([C])O1)[O];379.2832:[C]([C][C][C][C][C][C][C][C]=[C]C(=O)[O])[C][C][C][C][C][C][C][C]([C])O[C]([C][C])[O];441.3212:[C]([C][C][C][C][C][C][C][C]=[C]C(=O)[O])[C][C][C][C][C][C][C][C]O[C]1[C]([C][C]([C]([C])O1)[O])[O] 456.3450892559999 CNP0112628 C26H48O6 69.0699:[C5H10-H]+;81.0705:[C6H9]+;83.0849:[C6H12-H]+;95.0857:[C7H11]+;101.0599:[C5H7O2+H]+H+;107.0859:[C8H13-2H]+;109.0641:[C7H9O]+;109.1003:[C8H13]+;113.0618:[C6H9O2]+;121.1014:[C9H15-2H]+;135.1187:[C10H17-2H]+;313.2729:[C19H35O3+H]+H+;328.2902:[C20H37O3+2H]+H+;379.2832:[C23H40O4-H]+;441.3212:[C25H45O6]+ UHFFFAOYSA GIUKRFWFBBFDTQ 312.6436032938653 69.0699_181.6;81.0705_204.3;83.0849_331.5;95.0857_431.4;101.0599_386.0;107.0859_426.8;109.0641_267.9;109.1003_417.8;113.0618_249.8;121.1014_295.2;135.1187_295.2;313.2729_258.8;328.2902_254.3;379.2832_186.2;441.3212_317.9 15 29 1399 1399_CNP0112628 0.8913643451715212 0.8105520116801358 InChI=1S/C29H46NO3/c1-21-11-14-26-28(3,16-9-17-29(26,4)27(31)32-6)24(21)13-12-23-15-19-33-25(23)20-30(5)18-8-7-10-22(30)2/h15,19,22,24,26H,1,7-14,16-18,20H2,2-6H3/q+1 753.0;1044.0;710.0;1044.0;696.0;1044.0;653.0;1044.0;1244.0;796.0;1244.0;1044.0;1044.0;2182.0;2282.0;305.0 2 69.0699:[C][C][C][C][C];81.0705:[C][C]C(=[C])[C][C];83.0849:[C]([C][C][C][C])[C];95.0857:[C]([C])[C]C(=[C])[C][C];101.0599:[C]([C])([C])C(=O)O[C];107.0859:[C]1[C]C(=[C])[C][C]([C])[C]1;109.0641:[C][C]c1[c][c]oc1[C];109.1003:[C]1[C][C][C]([C])[C][C]1[C];111.0436:[C][C][C][C]C(=O)O[C];113.0618:[C]([C])[C]([C])C(=O)O[C];119.0889:[C]1[C]C(=[C])[C]([C])[C]([C])[C]1;121.1014:[C]1[C]C(=[C])[C]([C])[C]([C])[C]1;135.1187:[C]1[C]C(=[C])[C]([C])C([C])([C])[C]1;313.2729:[C]1[C][C][C]([C])[N+]([C])([C]1)[C][c]c([C][C][C]2C(=[C])[C][C][C][C]2[C])[c][c];328.2902:[C]1[C][C][C]([C])[N+]([C])([C]1)[C][c]c([C][C][C]2C(=[C])[C][C][C]C2([C])[C])[c][c];441.3212:[C]1[C][C][C]([C])[N+]([C]1)[C]c2c([C][C][C]3C(=[C])[C][C][C]4C3([C])[C][C][C]C4([C])C(=O)O[C])[c][c]o2 456.34722075209 CNP0221108 C29H46NO3+ 69.0699:[C5H10-H]+;81.0705:[C6H9]+;83.0849:[C6H12-H]+;95.0857:[C7H11]+;101.0599:[C5H8O2]+H+;107.0859:[C8H11]+;109.0641:[C7H8O]+H+;109.1003:[C8H13]+;111.0436:[C6H9O2-2H]+;113.0618:[C6H10O2-H]+;119.0889:[C9H13-2H]+;121.1014:[C9H13]+;135.1187:[C10H15]+;313.2729:[C22H34N]+H+;328.2902:[C23H36N+H]+H+;441.3212:[C28H43NO3]+ UHFFFAOYSA LSPUOZQEYNSVSJ 253.41390158876885 69.0699_181.6;81.0705_204.3;83.0849_331.5;95.0857_431.4;101.0599_386.0;107.0859_426.8;109.0641_267.9;109.1003_417.8;111.0436_186.2;113.0618_249.8;119.0889_236.1;121.1014_295.2;135.1187_295.2;313.2729_258.8;328.2902_254.3;441.3212_317.9 16 29 1399 1399_CNP0221108 0.7560851717002195 0.8086753264580666 InChI=1S/C28H44N2O3/c1-18(26(33)29-17-20-10-8-7-9-11-20)21-12-14-28(6)15-13-22(19(2)24(28)25(21)32)30-23(31)16-27(3,4)5/h7-11,18-19,21-22,24-25,32H,12-17H2,1-6H3,(H,29,33)(H,30,31) 1001.0;973.0;1073.0;305.0;1492.0;1309.0;1201.0;1244.0;1001.0;1409.0;1201.0;1201.0;348.0;348.0 2 69.0699:[C][C][C][C][C];81.0705:[C][C]C([C])([C])[C];83.0849:[C][C]C([C])([C])[C];91.0544:[c]1[c][c][c]c([c]1)[C];95.0857:[C]([C])[C]([C])[C][C][C];101.0599:[C]([C])([C][C][O])[C][O];107.0859:[C]1[C][C][C]([C])[C][C]1[C];109.0641:[C]1[C][C][C]([C][C]1[C])[O];109.1003:[C]1[C][C][C]([C])[C][C]1[C];113.0618:[C]([C])([C]([C])[C][O])[C][O];121.1014:[C]1[C][C][C]([C])[C]C1([C])[C];135.1187:[C]([C])C1([C])[C][C][C][C]([C])[C]1;379.2832:[C]1[C][C]([C]([C])C(=N[C])[O])[C]([C]2[C]([C])[C]([C][C]C12[C])N=C([C]C([C])([C])[C])[O])[O];441.3212:[c]1[c][c][c]c([c]1)[C]N=C([C][C]2[C][C]C3([C])[C][C][C]([C]([C])[C]3[C]2[O])N=C([C]C([C])([C])[C])[O])[O] 456.335193268 CNP0062123 C28H44N2O3 69.0699:[C5H9]+;81.0705:[C6H9]+;83.0849:[C6H9+H]+H+;91.0544:[C7H7]+;95.0857:[C7H12-H]+;101.0599:[C5H8O2]+H+;107.0859:[C8H13-2H]+;109.0641:[C7H11O-2H]+;109.1003:[C8H13]+;113.0618:[C6H10O2-H]+;121.1014:[C9H15-2H]+;135.1187:[C10H17-2H]+;379.2832:[C22H39N2O3]+;441.3212:[C27H41N2O3]+ UHFFFAOYSA FMQKELQSMIOHRW 252.8271679586928 69.0699_181.6;81.0705_204.3;83.0849_331.5;91.0544_258.8;95.0857_431.4;101.0599_386.0;107.0859_426.8;109.0641_267.9;109.1003_417.8;113.0618_249.8;121.1014_295.2;135.1187_295.2;379.2832_186.2;441.3212_317.9 14 29 1399 1399_CNP0062123 0.761393132480761 0.7387711810942669 InChI=1S/C26H48O6/c1-2-3-4-5-6-7-8-9-10-13-21(27)14-11-15-22(28)18-23(29)19-24(30)20-25-16-12-17-26(31)32-25/h12,17,21-25,27-30H,2-11,13-16,18-20H2,1H3 796.0;708.0;796.0;808.0;796.0;1256.0;348.0;348.0;448.0 2 69.0699:[C]([C])[C][C][C];83.0849:[C]([C])[C][C][C][C];101.0599:[C]([C])[C]([C][C][O])[O];109.0641:[C]([C]=[C])[C][C][C]([C])[O];111.0436:[C]1[C]=[C]C(=O)O[C]1[C];113.0618:[C]1[C]=[C]C(=O)O[C]1[C];283.1524:[C]([C][C][C]([C][C]([C][C]([C][C]1[C][C]=[C]C(=O)O1)[O])[O])[O])[C];328.2902:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C]([C][C]([C][C][O])[O])[O];441.3212:[C]([C])[C][C][C][C][C][C][C][C][C]([C][C][C][C]([C][C]([C][C]([C][C]1[C][C]=[C]C(=O)O1)[O])[O])[O])[O] 456.345089256 CNP0158746 C26H48O6 69.0699:[C5H10-H]+;83.0849:[C6H12-H]+;101.0599:[C5H10O2-H]+;109.0641:[C7H11O-2H]+;111.0436:[C6H7O2]+;113.0618:[C6H7O2+H]+H+;283.1524:[C15H23O5]+;328.2902:[C20H38O3+H]+H+;441.3212:[C25H45O6]+ UHFFFAOYSA MAFFAPOMVRVAEP 230.9720840669763 69.0699_181.6;83.0849_331.5;101.0599_386.0;109.0641_267.9;111.0436_186.2;113.0618_249.8;283.1524_222.5;328.2902_254.3;441.3212_317.9 9 29 1399 1399_CNP0158746 0.8329204078079315 0.7169123366925516 InChI=1S/C29H45NO3/c1-17-8-13-29(30-16-17)18(2)26-25(33-29)15-24-22-7-6-20-14-21(32-19(3)31)9-11-27(20,4)23(22)10-12-28(24,26)5/h6,17-18,21-26,30H,7-16H2,1-5H3/p+1 753.0;1392.0;1392.0;1320.0;696.0;1056.0;1420.0;1156.0;1392.0;796.0;1256.0;1056.0;1392.0;1213.0;348.0 2 69.0699:[C][C][C]([C])[C];81.0705:[C][C]=[C][C]([C])[C];83.0849:[C][C][C][C]([C])[C];95.0857:[C]1[C][C][C][C][C]1[C];101.0599:C([C])(=O)O[C]([C])[C];107.0859:[C]1[C][C][C]C(=[C])[C]1[C];109.0641:[C]1[C][C]([C][C][C]1[C])[O];109.1003:[C]1[C][C][C]C(=[C])[C]1[C];111.0436:C([C])(=O)O[C][C][C]=[C];113.0618:[C][C][C]([C])OC([C])=O;119.0889:[C][C]=C1[C][C][C][C][C]1[C];121.1014:[C][C]=C1[C][C][C][C][C]1[C];135.1187:[C]1[C]=[C]C([C])([C])[C]([C][C])[C]1;328.2902:[C]1[C]=C2[C][C][C][C]C2([C])[C]3[C][C]C4([C])[C]([C][C]5[C]4[C]([C])[C]([C])O5)[C]13;441.3212:[C]1[C]=C2[C][C]([C][C]C2([C])[C]3[C][C]C4([C])[C]([C][C]5[C]4[C]([C])C6([C][C][C][C][N+]6)O5)[C]13)OC([C])=O 456.34722075209 CNP0037493 C29H46NO3+ 69.0699:[C5H10-H]+;81.0705:[C6H8]+H+;83.0849:[C6H10]+H+;95.0857:[C7H10]+H+;101.0599:[C5H8O2]+H+;107.0859:[C8H11]+;109.0641:[C7H10O-H]+;109.1003:[C8H11+H]+H+;111.0436:[C6H7O2]+;113.0618:[C6H10O2-H]+;119.0889:[C9H13-2H]+;121.1014:[C9H13]+;135.1187:[C10H14]+H+;328.2902:[C23H33O+2H]+H+;441.3212:[C28H43NO3]+ UHFFFAOYSA MCQNPWNREVNWDQ 224.1380561893841 69.0699_181.6;81.0705_204.3;83.0849_331.5;95.0857_431.4;101.0599_386.0;107.0859_426.8;109.0641_267.9;109.1003_417.8;111.0436_186.2;113.0618_249.8;119.0889_236.1;121.1014_295.2;135.1187_295.2;328.2902_254.3;441.3212_317.9 15 29 1399 1399_CNP0037493 0.9062200886458768 0.7007836682868757 InChI=1S/C26H48O6/c1-6-16(2)8-10-18-17(9-11-20-25(3,4)12-7-13-26(18,20)5)15-31-24-22(30)21(29)23(32-24)19(28)14-27/h16-24,27-30H,6-15H2,1-5H3 796.0;1244.0;796.0;796.0;1592.0;1404.0;1244.0;1044.0;348.0;1504.0;1244.0;1244.0 2 69.0699:[C]([C])[C]([C])[C];81.0705:[C]([C][C]([C])[C])[C];83.0849:[C]([C][C])[C]([C])[C];95.0857:[C]([C][C])C([C])([C])[C];101.0599:[C]([C])[C]O[C][C][O];107.0859:[C]1[C][C][C]([C])[C][C]1[C];109.1003:[C]1[C][C][C]([C])[C][C]1[C];113.0618:[C][C][C][C]O[C][C][O];121.1014:[C]1[C][C][C]([C])[C]([C])[C]1[C];135.1187:[C]1[C][C]C([C])([C])[C]C1([C])[C];379.2832:[C]([C][C]([C])[C])[C]1[C]([C][C][C]2C([C])([C])[C][C][C]C12[C])[C]O[C]3[C]([C]([C]O3)[O])[O];441.3212:[C]([C][C]([C])[C])[C]1[C]([C][C][C]2C([C])([C])[C][C][C]C12[C])[C]O[C]3[C]([C]([C]([C]([C][O])[O])O3)[O])[O] 456.345089256 CNP0412063 C26H48O6 69.0699:[C5H10-H]+;81.0705:[C6H11-2H]+;83.0849:[C6H12-H]+;95.0857:[C7H13-2H]+;101.0599:[C5H8O2]+H+;107.0859:[C8H13-2H]+;109.1003:[C8H13]+;113.0618:[C6H10O2-H]+;121.1014:[C9H15-2H]+;135.1187:[C10H17-2H]+;379.2832:[C23H40O4-H]+;441.3212:[C25H45O6]+ UHFFFAOYSA MIVDYJHYLHQCEK 219.09553118270165 69.0699_181.6;81.0705_204.3;83.0849_331.5;95.0857_431.4;101.0599_386.0;107.0859_426.8;109.1003_417.8;113.0618_249.8;121.1014_295.2;135.1187_295.2;379.2832_186.2;441.3212_317.9 12 29 1399 1399_CNP0412063 0.7213847186019242 0.6766081663222886 InChI=1S/C29H45NO3/c1-16-5-8-27-17(2)20-6-7-21-22(24(20)15-30(27)14-16)12-25-23(21)13-28(32)26-11-19(33-18(3)31)9-10-29(25,26)4/h16-17,19-27H,5-15H2,1-4H3/p+1 753.0;1392.0;1306.0;1056.0;696.0;1492.0;1256.0;1392.0;796.0;1449.0;1392.0;1392.0;348.0 2 69.0699:[C][C][C]([C])[C];81.0705:[C]1[C][C][C]([C])[C]1;83.0849:[C]([C][C]([C])[C])[C];95.0857:[C]1[C][C][C][C][C]1[C];101.0599:C([C])(=O)O[C]([C])[C];107.0859:[C]([C])[C]1[C][C][C][C]1[C];109.0641:[C]1[C][C]([C][C][C]1[C])[O];109.1003:[C]([C])[C]1[C][C][C][C]1[C];113.0618:[C][C][C]([C])OC([C])=O;121.1014:[C]1[C][C]([C][C])[C]([C])[C][C]1;135.1187:[C]1[C][C][C][C]2[C][C][C]([C])[C]12;328.2902:[C]1[C][C]2[C]([C])[C]3[C][C][C]([C])[C][N+]3[C][C]2[C]4[C][C]([C][C]14)C([C])([C])[C][C];441.3212:[C]1[C][C]2[C]([C])[C]3[C][C][C][C][N+]3[C][C]2[C]4[C][C]5[C]([C]C([C]6[C][C]([C][C]C56[C])OC([C])=O)=O)[C]14 456.34722075209 CNP0065848 C29H46NO3+ 69.0699:[C5H10-H]+;81.0705:[C6H8]+H+;83.0849:[C6H11]+;95.0857:[C7H11]+;101.0599:[C5H8O2]+H+;107.0859:[C8H12-H]+;109.0641:[C7H11O-2H]+;109.1003:[C8H12]+H+;113.0618:[C6H10O2-H]+;121.1014:[C9H14-H]+;135.1187:[C10H14]+H+;328.2902:[C23H38N]+;441.3212:[C28H43NO3]+ UHFFFAOYSA ZILQFEMATLERQN 211.53721513705523 69.0699_181.6;81.0705_204.3;83.0849_331.5;95.0857_431.4;101.0599_386.0;107.0859_426.8;109.0641_267.9;109.1003_417.8;113.0618_249.8;121.1014_295.2;135.1187_295.2;328.2902_254.3;441.3212_317.9 13 29 1399 1399_CNP0065848 0.8484936616916765 0.6458534985387138 InChI=1S/C28H44N2O3/c1-16(2)14-24(32)29-22-11-13-28(5)20-10-12-27(4)18(17(3)30(6)7)8-9-19(27)25(20)23(31)15-21(28)26(22)33/h11,14,17-21,23,25,31H,8-10,12-13,15H2,1-7H3,(H,29,32) 1001.0;1256.0;1044.0;1144.0;1044.0;1201.0;1101.0;1001.0;305.0;1201.0;1044.0 2 69.0699:[C][C][C][C][C];81.0705:[C]1[C][C][C]([C])[C]1;83.0849:[C]1[C][C][C]([C])[C]1;95.0857:[C]1[C][C]C([C])([C])[C]1;107.0859:[C]1[C][C]([C][C])[C]([C])[C]1;109.0641:[C]1[C]=[C]C([C][C]1[C])=O;109.1003:[C]1[C][C]([C][C])[C]([C])[C]1;121.1014:[C]1[C][C]([C][C])C([C])([C])[C]1;135.1187:[C]1[C][C]C2([C])[C][C][C][C][C]12;283.1524:[C][C][C]1[C][C][C][C]2C(C(=[C][C]C12[C])N=C([C]=C([C])[C])[O])=O;441.3212:[C]1[C][C]([C]([C])[N][C])C2([C])[C][C][C]3[C]([C]12)[C]([C][C]4C(C(=[C][C]C34[C])N=C([C]=C([C])[C])[O])=O)[O] 456.335193268 CNP0418641 C28H44N2O3 69.0699:[C5H9]+;81.0705:[C6H9]+;83.0849:[C6H9+H]+H+;95.0857:[C7H11]+;107.0859:[C8H13-2H]+;109.0641:[C7H7O+H]+H+;109.1003:[C8H13]+;121.1014:[C9H15-2H]+;135.1187:[C10H15]+;283.1524:[C18H23NO2-2H]+;441.3212:[C27H41N2O3]+ UHFFFAOYSA QYRHYOYKGNPGNG 201.92196498309264 69.0699_181.6;81.0705_204.3;83.0849_331.5;95.0857_431.4;107.0859_426.8;109.0641_267.9;109.1003_417.8;121.1014_295.2;135.1187_295.2;283.1524_222.5;441.3212_317.9 11 29 1399 1399_CNP0418641 0.9291242877996256 0.6351243563868013 InChI=1S/C28H44N2O3/c1-16(2)14-24(32)29-22-11-13-27(4)19-10-12-28(5)21(18(19)8-9-20(27)26(22)33)15-23(31)25(28)17(3)30(6)7/h11,14,17-21,23,25,31H,8-10,12-13,15H2,1-7H3,(H,29,32) 1508.0;1392.0;1492.0;1392.0;1392.0;1492.0;1101.0;1392.0;305.0;1856.0;1656.0;1656.0 2 69.0699:[C]([C])[C]([C])[C];81.0705:[C][C][C][C]([C])[C];83.0849:[C][C][C][C]([C])[C];95.0857:[C]1[C][C][C][C]([C])[C]1;107.0859:[C]1[C][C][C]([C])[C]([C])[C]1;109.0641:[C]1[C]=[C]C([C][C]1[C])=O;109.1003:[C]1[C][C][C]([C])[C]([C])[C]1;119.0889:[C]1[C][C][C]C([C])([C][C])[C]1;121.1014:[C]1[C][C][C]C([C])([C][C])[C]1;135.1187:[C]1[C][C][C]([C])C([C])([C][C])[C]1;283.1524:[C]1[C][C]2[C]([C][C][C]([C])[C]2)C3([C])[C][C]=C(C([C]13)=O)N=C([C])[O];441.3212:[C]1[C][C]2[C]([C][C]C3([C])[C]2[C][C]([C]3[C]([C])[N][C])[O])C4([C])[C][C]=C(C([C]14)=O)N=C([C]=C([C])[C])[O] 456.335193268 CNP0168461 C28H44N2O3 69.0699:[C5H8]+H+;81.0705:[C6H10-H]+;83.0849:[C6H10]+H+;95.0857:[C7H10]+H+;107.0859:[C8H12-H]+;109.0641:[C7H7O+H]+H+;109.1003:[C8H12]+H+;119.0889:[C9H13-2H]+;121.1014:[C9H13]+;135.1187:[C10H15]+;283.1524:[C18H23NO2-2H]+;441.3212:[C27H41N2O3]+ UHFFFAOYSA ZYTVGXYHWPMUEB 198.56756732046665 69.0699_181.6;81.0705_204.3;83.0849_331.5;95.0857_431.4;107.0859_426.8;109.0641_267.9;109.1003_417.8;119.0889_236.1;121.1014_295.2;135.1187_295.2;283.1524_222.5;441.3212_317.9 12 29 1399 1399_CNP0168461 0.9257848364012852 0.6074524308138314 InChI=1S/C29H45NO3/c1-27(2)13-5-16-30(19-27)17-12-26(32)33-21-10-14-28(3)20(18-21)6-7-22-23-8-9-25(31)29(23,4)15-11-24(22)28/h6,21-24H,5,7-19H2,1-4H3/p+1 753.0;1158.0;753.0;1320.0;1101.0;1056.0;796.0;1156.0;1201.0;1001.0;1256.0;1056.0;1392.0;348.0 2 69.0699:C([C])([C])([C])[C];81.0705:[C]([C][C])[C]([C])[C];83.0849:[C]([C])C([C])([C])[C];95.0857:[C]1[C][C][C][C][C]1[C];101.0599:[C][C]C(=O)O[C][C];107.0859:[C]1[C][C][C]C(=[C])[C]1[C];109.0641:[C]1[C][C]C([C])([C])C1=O;109.1003:[C]1[C][C][C]C(=[C])[C]1[C];111.0436:[C][C]C(=O)O[C]([C])[C];113.0618:[C][C]C(=O)O[C]([C])[C];119.0889:[C][C]=C1[C][C][C][C][C]1[C];121.1014:[C][C]=C1[C][C][C][C][C]1[C];135.1187:[C]1[C]=[C]C([C])([C])[C]([C][C])[C]1;441.3212:[C]1[C]=C2[C][C]([C][C]C2([C])[C]3[C][C]C4([C])[C]([C][C]C4=O)[C]13)OC([C][C][N+]5[C][C][C][C]([C])[C]5)=O 456.34722075209 CNP0055942 C29H46NO3+ 69.0699:[C5H10-H]+;81.0705:[C6H11-2H]+;83.0849:[C6H12-H]+;95.0857:[C7H10]+H+;101.0599:[C5H7O2+H]+H+;107.0859:[C8H11]+;109.0641:[C7H10O-H]+;109.1003:[C8H11+H]+H+;111.0436:[C6H9O2-2H]+;113.0618:[C6H9O2]+;119.0889:[C9H13-2H]+;121.1014:[C9H13]+;135.1187:[C10H14]+H+;441.3212:[C28H43NO3]+ UHFFFAOYSA ZRQKIWOCYULNCN 189.91611679925364 69.0699_181.6;81.0705_204.3;83.0849_331.5;95.0857_431.4;101.0599_386.0;107.0859_426.8;109.0641_267.9;109.1003_417.8;111.0436_186.2;113.0618_249.8;119.0889_236.1;121.1014_295.2;135.1187_295.2;441.3212_317.9 14 29 1399 1399_CNP0055942 1.0 0.6069002839935769 InChI=1S/C33H44O/c1-26(16-11-18-28(3)21-23-31(6)34)14-9-10-15-27(2)17-12-19-29(4)22-24-32-30(5)20-13-25-33(32,7)8/h9-12,14-19,21-24H,13,20,25H2,1-8H3 796.0;1044.0;796.0;796.0;896.0;696.0;348.0;696.0;348.0;960.0;960.0;696.0 2 69.0699:[C]([C])[C]([C])[C];81.0705:[C]([C][C])C([C])=[C];83.0849:[C][C][C][C]([C])[C];91.0544:[C](=[C])[C]=C([C])[C]=[C];95.0857:[C](=[C])[C]=C([C])[C]=[C];107.0859:[C](=[C][C]=[C][C])C([C])=[C];109.0641:[C](=[C]C([C])=[C])C([C])=O;109.1003:[C]1[C][C]C([C])([C])[C]=[C]1;119.0889:[C]([C])=C([C])[C]=[C][C]=[C][C];121.1014:[C]1[C][C]C([C])([C])C([C])=[C]1;135.1187:[C]1[C][C]C([C])([C])C([C]=[C])=[C]1;441.3212:[C](=[C][C]=[C][C]=[C][C]=C([C])[C]=[C]C([C])=O)[C]=C([C])[C]=[C][C]=C([C])[C]=[C]C1=C([C])[C][C][C]C1([C])[C] 456.339216028 CNP0198762 C33H44O 69.0699:[C5H10-H]+;81.0705:[C6H9]+;83.0849:[C6H12-H]+;91.0544:[C7H8-H]+;95.0857:[C7H8+2H]+H+;107.0859:[C8H10]+H+;109.0641:[C7H9O]+;109.1003:[C8H12]+H+;119.0889:[C9H11]+;121.1014:[C9H13]+;135.1187:[C10H14]+H+;441.3212:[C32H41O]+ UHFFFAOYSA PRDJTOVRIHGKNU 189.743491627822 69.0699_181.6;81.0705_204.3;83.0849_331.5;91.0544_258.8;95.0857_431.4;107.0859_426.8;109.0641_267.9;109.1003_417.8;119.0889_236.1;121.1014_295.2;135.1187_295.2;441.3212_317.9 12 29 1399 1399_CNP0198762 0.6525303292709331 0.6045027170068983 InChI=1S/C28H44N2O3/c1-3-4-7-13-25(31)18-16-23-17-19-27(32)26(23)14-8-5-6-9-15-28(33)30(2)22-20-24-12-10-11-21-29-24/h10-12,16,18,21,23,25-26,31H,3-9,13-15,17,19-20,22H2,1-2H3 796.0;808.0;708.0;1631.0;1072.0;908.0;696.0;708.0;305.0;1673.0;1156.0;1156.0 2 69.0699:[C]([C][C])[C][C];81.0705:[C]([C])[C][C][C][C];83.0849:[C]([C])[C][C][C][C];91.0544:[c]([c][c][c][C][C])[c];95.0857:[C]([C])[C][C][C][C][C];107.0859:[C]([C])[C][C][C][C][C]=[C];109.0641:[C]=[C][C]1[C][C]C([C]1)=O;109.1003:[C]([C])[C][C][C][C][C]=[C];113.0618:[C]([C][c][n])N([C])[C]=O;121.1014:[C]([C])[C][C][C][C][C]=[C][C];135.1187:[C]([C])[C][C][C][C][C]=[C][C][C];441.3212:[C]([C])[C][C][C][C]([C]=[C][C]1[C][C]C([C]1[C][C][C][C][C][C]C([N][C][C]c2[c][c][c][c]n2)=O)=O)[O] 456.335193268 CNP0366624 C28H44N2O3 69.0699:[C5H10-H]+;81.0705:[C6H10-H]+;83.0849:[C6H10]+H+;91.0544:[C7H8-H]+;95.0857:[C7H12-H]+;107.0859:[C8H13-2H]+;109.0641:[C7H8O]+H+;109.1003:[C8H13]+;113.0618:[C5H7N2O+H]+H+;121.1014:[C9H14-H]+;135.1187:[C10H16-H]+;441.3212:[C27H41N2O3]+ UHFFFAOYSA JOXJOIGVDDZUSV 188.9939076459684 69.0699_181.6;81.0705_204.3;83.0849_331.5;91.0544_258.8;95.0857_431.4;107.0859_426.8;109.0641_267.9;109.1003_417.8;113.0618_249.8;121.1014_295.2;135.1187_295.2;441.3212_317.9 12 29 1399 1399_CNP0366624 0.6826828334760625 0.5982277940372036 InChI=1S/C27H44N4O2/c1-25(2)17-23(30-21-8-14-31(4)15-9-21)27(12-11-26(3,33)16-22(25)27)10-7-24(32)29-19-20-6-5-13-28-18-20/h5-6,13,18,21-23,30,33H,7-12,14-17,19H2,1-4H3,(H,29,32) 915.0;1731.0;1656.0;1156.0;1244.0;305.0;1773.0 2 69.0699:[C][C][C][C][C];81.0705:[c]([c][c])c([c])[C];83.0849:[C]([C])C([C])([C])[C];109.0641:[C]1[C]C([C])([C][C][C]1)[O];113.0618:[c]([c][n])[C]N=C([C])[O];379.2832:[c]1[c][c]n[c]c1[C]N=[C][C][C]C2([C])[C]([C])C([C])([C])[C][C]2[N][C]3[C][C]N([C])[C][C]3;441.3212:[c]1[c][c]n[c]c1[C]N=C([C][C]C23[C][C]C([C])([C][C]3C([C])([C])[C][C]2[N][C]4[C][C][N][C][C]4)[O])[O] 456.346426648 CNP0180092 C27H44N4O2 69.0699:[C5H9]+;81.0705:[C6H6+2H]+H+;83.0849:[C6H11]+;109.0641:[C7H11O-2H]+;113.0618:[C5H6N2O+2H]+H+;379.2832:[C24H36N4-H]+;441.3212:[C26H41N4O2]+ UHFFFAOYSA OKCMIWFKSFLJRA 187.03209311833163 69.0699_181.6;81.0705_204.3;83.0849_331.5;109.0641_267.9;113.0618_249.8;379.2832_186.2;441.3212_317.9 7 29 1399 1399_CNP0180092 0.6506763748220769 1.0 InChI=1S/C22H38O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(23)22(2,25-3)26-21(19)24/h11-12,23H,4-10,13-18H2,1-3H3 348.0;796.0;696.0;348.0;796.0;448.0;348.0;796.0;696.0;796.0;796.0;1408.0;796.0;708.0;896.0;348.0 2 57.07:[C]([C])[C][C];67.0549:[C]([C])[C][C]=[C];69.0707:[C]([C])[C][C]=[C];71.0857:[C]([C])[C][C][C];81.0689:[C]([C])[C][C][C]=[C];85.1009:[C]([C])[C][C][C][C];95.086:[C]([C])[C][C][C][C]=[C];97.1012:[C]([C])[C][C][C][C]=[C];109.0996:[C]([C])[C][C][C][C][C]=[C];123.1165:[C]([C])[C][C][C][C][C][C]=[C];191.1796:[C]([C])[C][C][C][C]=[C][C][C][C][C][C][C][C];197.0782:[C]([C])[C][C][C]C1=C([C](O[C])OC1=O)[O];309.2298:[C]([C])[C][C][C][C][C][C][C]=[C][C][C][C][C][C][C]C(=[C][O])C(=O)[O];320.1944:[C]([C])[C][C][C][C][C]=[C][C][C][C][C][C][C]C1=C([C](O[C])OC1=O)[O];323.2268:[C]([C])[C][C][C][C]=[C][C][C][C][C][C][C]C1=C(C([C])(O[C])OC1=O)[O];339.2398:[C]([C])[C][C][C][C][C]=[C][C][C][C][C][C][C]C1=C(C([C])(O[C])OC1=O)[O] 366.277009696 CNP0317310 C22H38O4 57.07:[C4H9]+;67.0549:[C5H8-H]+;69.0707:[C5H8]+H+;71.0857:[C5H11]+;81.0689:[C6H10-H]+;85.1009:[C6H13]+;95.086:[C7H12-H]+;97.1012:[C7H12]+H+;109.0996:[C8H14-H]+;123.1165:[C9H16-H]+;191.1796:[C14H24-H]+;197.0782:[C10H14O4-H]+;309.2298:[C19H32O3]+H+;320.1944:[C19H30O4-2H]+;323.2268:[C19H31O4]+;339.2398:[C20H33O4+H]+H+ UHFFFAOYSA OIEZJKMVJYGTMT 214.0560801398719 57.07_72.4;67.0549_78.2;69.0707_78.2;71.0857_79.6;81.0689_72.4;85.1009_159.3;95.086_202.7;97.1012_159.3;109.0996_188.2;123.1165_131.8;191.1796_66.6;197.0782_78.2;309.2298_62.3;320.1944_95.6;323.2268_72.4;339.2398_88.3 16 45 1401 1401_CNP0317310 1.0 0.9464270868873248 InChI=1S/C21H38N2OS/c1-8-16(4)21(24)23(7)11-10-15(3)12-17(5)18(6)13-20-22-19(9-2)14-25-20/h9,15-19H,2,8,10-14H2,1,3-7H3 348.0;853.0;1248.0;753.0;653.0;1333.0;348.0;696.0;653.0;1333.0;753.0;968.0;753.0;1333.0;1125.0;992.0;1496.0;853.0;653.0 2 57.07:[C]([C])[C][C];60.0796:[C]([C])[N][C];67.0549:[C]([C])[C]([C])[C];69.0707:[C][C][C]([C])[C];71.0857:[C][C][C]([C])[C];81.0689:[C]([C])[C]([C])[C][C];85.1009:[C]([C])([C])[C][C][C];86.0969:[C]([C][C][C])[N][C];95.086:[C]([C])([C])[C]([C])[C][C];97.1012:[C][C][C]([C])[C][C][C];109.0996:[C](=[C])[C]N=[C][C][C][C];112.0761:[C]([C])[C]([C])C([N][C])=O;123.1165:[C]([C])[C][C]([C])[C]([C])[C][C];131.0839:[C]([C])[C]([C])[C]C(=[N])[S];191.1796:[C](=[C])[C]([C])N=[C][C][C]([C])[C]([C])[C][C][C];309.2298:[C]([C])[C]([C])[C]N([C])[C][C][C]([C])[C][C]([C])[C]([C])[C]C(=[N])S[C];320.1944:[C](=[C])[C]1[C]SC([C][C]([C])[C]([C])[C][C]([C])[C][C][N]C([C][C])=O)=N1;323.2268:[C](=[C])[C]1[C]SC([C][C]([C])[C]([C])[C][C]([C])[C][C][N]C([C][C])=O)=N1;339.2398:[C]([C])[C]([C])C(N([C])[C][C][C]([C])[C][C]([C])[C]([C])[C]C1=N[C][C]S1)=O 366.270484836 CNP0213767 C21H38N2OS 57.07:[C4H9]+;60.0796:[C3H7N+2H]+H+;67.0549:[C5H9-2H]+;69.0707:[C5H10-H]+;71.0857:[C5H10]+H+;81.0689:[C6H10-H]+;85.1009:[C6H12]+H+;86.0969:[C5H11N]+H+;95.086:[C7H12-H]+;97.1012:[C7H14-H]+;109.0996:[C7H10N]+H+;112.0761:[C6H11NO-H]+;123.1165:[C9H16-H]+;131.0839:[C6H10NS+2H]+H+;191.1796:[C13H22N-H]+;309.2298:[C18H34N2S-H]+;320.1944:[C18H30N2OS-2H]+;323.2268:[C18H30N2OS]+H+;339.2398:[C19H35N2OS]+ UHFFFAOYSA PHYRFZDJEDWWKT 202.5884723572987 57.07_72.4;60.0796_70.9;67.0549_78.2;69.0707_78.2;71.0857_79.6;81.0689_72.4;85.1009_159.3;86.0969_202.7;95.086_202.7;97.1012_159.3;109.0996_188.2;112.0761_173.7;123.1165_131.8;131.0839_76.7;191.1796_66.6;309.2298_62.3;320.1944_95.6;323.2268_72.4;339.2398_88.3 19 45 1401 1401_CNP0213767 0.9644753534686727 0.9353543845547476 InChI=1S/C22H38O4/c1-7-11-12-18(8-2)13-17(5)15-22(10-4)16-19(9-3)20(25-26-22)14-21(23)24-6/h11-12,15,18-20H,7-10,13-14,16H2,1-6H3 448.0;796.0;696.0;896.0;1256.0;796.0;448.0;896.0;1256.0;796.0;348.0;960.0;696.0;808.0;1160.0;1118.0;896.0;696.0 2 57.07:[C]([C])[C]=[C];67.0549:[C]([C])[C][C]=[C];69.0707:[C]([C])[C][C]=[C];71.0857:[C]([C])[C][C]=[C];79.0534:[C]([C])[C][C]=[C][C];81.0689:[C]([C])[C][C]=[C][C];85.1009:[C]([C])[C][C]=[C][C];93.0693:[C]([C])[C]([C]=[C][C])[C];95.086:[C]([C])[C]([C]=[C][C])[C];97.1012:[C]([C])[C]=[C][C][C][C];109.0996:[C]([C])[C]([C]=[C])[C][C][C];123.1165:[C]([C])[C]([C]=[C])[C]C([C])=[C];191.1796:[C]([C])[C]=[C][C]([C][C])[C]C([C])=[C][C][C][C];197.0782:[C]([C])C1([C])[C][C][C]([C]C(=O)O[C])OO1;309.2298:[C]([C])[C]([C])[C]C([C])=[C]C([C][C])([C][C]([C][C])[C][C]C(=O)O[C])[O];320.1944:[C]([C])[C]1[C]C([C][C])([C]=C([C])[C][C][C]=[C][C])OO[C]1[C]C(=O)O[C];323.2268:[C]([C])[C]1[C]C([C][C])([C]=C([C])[C][C][C]=[C][C])OO[C]1[C]C(=O)O[C];339.2398:[C]([C])[C]([C]=[C])[C]C([C])=[C]C1([C][C])[C][C]([C][C])[C]([C]C(=O)O[C])OO1 366.277009696 CNP0243167 C22H38O4 57.07:[C4H7+H]+H+;67.0549:[C5H8-H]+;69.0707:[C5H8]+H+;71.0857:[C5H8+2H]+H+;79.0534:[C6H9-2H]+;81.0689:[C6H10-H]+;85.1009:[C6H10+2H]+H+;93.0693:[C7H11-2H]+;95.086:[C7H12-H]+;97.1012:[C7H13]+;109.0996:[C8H13]+;123.1165:[C9H14]+H+;191.1796:[C14H24-H]+;197.0782:[C10H15O4-2H]+;309.2298:[C19H32O3]+H+;320.1944:[C19H30O4-2H]+;323.2268:[C19H30O4]+H+;339.2398:[C20H33O4+H]+H+ UHFFFAOYSA BUJRRZDBOYIMBT 200.2182930994316 57.07_72.4;67.0549_78.2;69.0707_78.2;71.0857_79.6;79.0534_69.5;81.0689_72.4;85.1009_159.3;93.0693_86.9;95.086_202.7;97.1012_159.3;109.0996_188.2;123.1165_131.8;191.1796_66.6;197.0782_78.2;309.2298_62.3;320.1944_95.6;323.2268_72.4;339.2398_88.3 18 45 1401 1401_CNP0243167 0.9690153024960115 0.925912781057198 InChI=1S/C22H38O4/c1-3-5-6-7-8-9-10-11-12-13-14-16-19(23)21-20(24)17-18(15-4-2)26-22(21)25/h18,24H,3-17H2,1-2H3 348.0;796.0;348.0;1432.0;1332.0;448.0;348.0;796.0;796.0;348.0;1056.0;896.0;348.0 2 57.07:[C]([C])[C][C];69.0707:[C]([C])[C][C][C];71.0857:[C]([C])[C][C][C];79.0534:[C]([C])[C][C][C][C];81.0689:[C]([C])[C][C][C][C];85.1009:[C]([C])[C][C][C][C];97.1012:[C]([C])[C][C][C][C][C];195.0673:[C]([C])[C]1[C]C(=C(C([C][C])=O)C(=O)O1)[O];197.0782:[C]([C])[C][C]1[C]C(=C(C([C])=O)C(=O)O1)[O];309.2298:[C]([C])[C][C]([C]C(=[C]C([C][C][C][C][C][C][C][C][C][C][C])=O)[O])[O];320.1944:[C]([C])[C][C][C][C][C][C][C][C][C][C]C(C1=C([C][C]([C])OC1=O)[O])=O;323.2268:[C]([C])[C][C]1[C]C(=C(C([C][C][C][C][C][C][C][C][C][C])=O)C(=O)O1)[O];339.2398:[C]([C])[C][C]1[C]C(=C(C([C][C][C][C][C][C][C][C][C][C][C])=O)C(=O)O1)[O] 366.277009696 CNP0259422 C22H38O4 57.07:[C4H9]+;69.0707:[C5H10-H]+;71.0857:[C5H11]+;79.0534:[C6H8-H]+;81.0689:[C6H8]+H+;85.1009:[C6H13]+;97.1012:[C7H14-H]+;195.0673:[C10H12O4-H]+;197.0782:[C10H13O4]+;309.2298:[C19H33O3]+;320.1944:[C19H30O4-2H]+;323.2268:[C19H31O4]+;339.2398:[C20H33O4+H]+H+ UHFFFAOYSA IUICVFDBFKPGGR 198.19726046451123 57.07_72.4;69.0707_78.2;71.0857_79.6;79.0534_69.5;81.0689_72.4;85.1009_159.3;97.1012_159.3;195.0673_75.3;197.0782_78.2;309.2298_62.3;320.1944_95.6;323.2268_72.4;339.2398_88.3 13 45 1401 1401_CNP0259422 0.9668930302967385 0.919007569464872 InChI=1S/C22H38O4/c1-6-11-12-17(7-2)13-18(8-3)15-22(10-5)16-19(9-4)20(25-26-22)14-21(23)24/h11-12,15,17,19-20H,6-10,13-14,16H2,1-5H3,(H,23,24) 448.0;796.0;696.0;896.0;796.0;448.0;896.0;1256.0;796.0;348.0;796.0;960.0;1056.0;1160.0;1118.0;896.0;696.0 2 57.07:[C]([C])[C]=[C];67.0549:[C]([C])[C][C]=[C];69.0707:[C]([C])[C][C]=[C];71.0857:[C]([C])[C][C]=[C];81.0689:[C]([C])[C][C]=[C][C];85.1009:[C]([C])[C][C]=[C][C];93.0693:[C]([C])[C]=[C][C][C][C];95.086:[C]([C])[C]([C]=[C][C])[C];97.1012:[C]([C])[C]=[C][C][C][C];109.0996:[C]([C])[C][C]C([C][C])=[C];123.1165:[C]([C])[C]([C]=[C])[C][C][C][C];191.1796:[C]([C])[C]([C]=[C][C])[C]C([C][C])=[C][C][C][C];197.0782:[C]([C])C1([C])[C][C]([C])[C]([C]C(=O)[O])OO1;309.2298:[C]([C])[C]([C])[C]C([C][C])=[C]C([C][C])([C][C]([C][C])[C][C]C(=O)[O])[O];320.1944:[C]([C])C([C][C][C]=[C][C])=[C]C1([C][C])[C][C]([C][C])[C]([C]C(=O)[O])OO1;323.2268:[C]([C])C([C][C][C]=[C][C])=[C]C1([C][C])[C][C]([C][C])[C]([C]C(=O)[O])OO1;339.2398:[C]([C])[C]([C]=[C])[C]C([C][C])=[C]C1([C][C])[C][C]([C][C])[C]([C]C(=O)[O])OO1 366.277009696 CNP0398571 C22H38O4 57.07:[C4H7+H]+H+;67.0549:[C5H8-H]+;69.0707:[C5H8]+H+;71.0857:[C5H8+2H]+H+;81.0689:[C6H10-H]+;85.1009:[C6H10+2H]+H+;93.0693:[C7H11-2H]+;95.086:[C7H12-H]+;97.1012:[C7H13]+;109.0996:[C8H14-H]+;123.1165:[C9H15]+;191.1796:[C14H23]+;197.0782:[C10H15O4-2H]+;309.2298:[C19H32O3]+H+;320.1944:[C19H30O4-2H]+;323.2268:[C19H30O4]+H+;339.2398:[C20H33O4+H]+H+ UHFFFAOYSA HGRUNRAUYWALHI 196.71915793852156 57.07_72.4;67.0549_78.2;69.0707_78.2;71.0857_79.6;81.0689_72.4;85.1009_159.3;93.0693_86.9;95.086_202.7;97.1012_159.3;109.0996_188.2;123.1165_131.8;191.1796_66.6;197.0782_78.2;309.2298_62.3;320.1944_95.6;323.2268_72.4;339.2398_88.3 17 45 1401 1401_CNP0398571 0.9626167569892771 0.9055846547424902 InChI=1S/C22H38O4/c1-5-6-7-8-10-14-19(3)17-22(25)26-20(4)15-12-9-11-13-18(2)16-21(23)24/h13,17,20H,5-12,14-16H2,1-4H3,(H,23,24) 348.0;696.0;696.0;348.0;896.0;696.0;448.0;348.0;896.0;696.0;696.0;696.0;796.0;1191.0;896.0;348.0 2 57.07:[C]([C])[C][C];67.0549:[C]([C])=C([C])[C];69.0707:[C]([C])C([C])=[C];71.0857:[C]([C])[C][C][C];79.0534:[C]([C])[C]=C([C])[C];81.0689:[C]([C])[C]=C([C])[C];85.1009:[C]([C])[C][C][C][C];93.0693:[C]([C][C])[C]=C([C])[C];95.086:[C]([C][C])[C]=C([C])[C];97.1012:[C]([C])[C][C]C([C])=[C];109.0996:[C]([C][C][C])[C]=C([C])[C];123.1165:[C]([C])[C][C][C][C]C([C])=[C];309.2298:[C]([C])[C][C]C([C])=[C]C(=O)O[C]([C])[C][C][C][C][C]=C([C])[C][C][O];320.1944:[C]([C])[C][C][C]C([C])=[C]C(=O)O[C]([C])[C][C][C][C][C]=[C][C]C(=O)[O];323.2268:[C]([C])[C][C]C([C])=[C]C(=O)O[C]([C])[C][C][C][C][C]=C([C])[C]C(=O)[O];339.2398:[C]([C])[C][C][C]C([C])=[C]C(=O)O[C]([C])[C][C][C][C][C]=C([C])[C]C(=O)[O] 366.277009696 CNP0151869 C22H38O4 57.07:[C4H9]+;67.0549:[C5H7]+;69.0707:[C5H8]+H+;71.0857:[C5H11]+;79.0534:[C6H9-2H]+;81.0689:[C6H9]+;85.1009:[C6H13]+;93.0693:[C7H11-2H]+;95.086:[C7H11]+;97.1012:[C7H12]+H+;109.0996:[C8H13]+;123.1165:[C9H16-H]+;309.2298:[C19H31O3+H]+H+;320.1944:[C19H30O4-2H]+;323.2268:[C19H31O4]+;339.2398:[C20H33O4+H]+H+ UHFFFAOYSA GUGWWNGSTOHWGD 193.8459014289967 57.07_72.4;67.0549_78.2;69.0707_78.2;71.0857_79.6;79.0534_69.5;81.0689_72.4;85.1009_159.3;93.0693_86.9;95.086_202.7;97.1012_159.3;109.0996_188.2;123.1165_131.8;309.2298_62.3;320.1944_95.6;323.2268_72.4;339.2398_88.3 16 45 1401 1401_CNP0151869 0.9657352666996525 0.8920199047371316 InChI=1S/C22H38O4/c1-7-11-12-18(8-2)13-17(5)15-22(10-4)16-19(9-3)20(25-26-22)14-21(23)24-6/h11-13,18-20H,7-10,14-16H2,1-6H3 448.0;796.0;696.0;896.0;1160.0;796.0;448.0;896.0;1160.0;796.0;348.0;696.0;696.0;808.0;1118.0;896.0;696.0 2 57.07:[C]([C])[C]=[C];67.0549:[C]([C])[C][C]=[C];69.0707:[C]([C])[C][C]=[C];71.0857:[C]([C])[C][C]=[C];79.0534:[C]([C])[C]([C]=[C])[C];81.0689:[C]([C])[C][C]=[C][C];85.1009:[C]([C])[C][C]=[C][C];93.0693:[C]([C])[C]([C]=[C][C])[C];95.086:[C]([C])[C][C]=C([C])[C];97.1012:[C]([C])[C]=[C][C][C][C];109.0996:[C]([C])[C]([C]=[C])[C]=[C][C];123.1165:[C]([C])[C]([C]=[C][C])[C]=[C][C];191.1796:[C]([C])[C]=[C][C]([C][C])[C]=C([C])[C][C][C][C];309.2298:[C]([C])[C]([C])[C]=C([C])[C]C([C][C])([C][C]([C][C])[C][C]C(=O)O[C])[O];320.1944:[C]([C])[C]1[C]C([C][C])([C]C([C])=[C][C][C]=[C][C])OO[C]1[C]C(=O)O[C];323.2268:[C]([C])[C]1[C]C([C][C])([C]C([C])=[C][C][C]=[C][C])OO[C]1[C]C(=O)O[C];339.2398:[C]([C])[C]([C]=[C])[C]=C([C])[C]C1([C][C])[C][C]([C][C])[C]([C]C(=O)O[C])OO1 366.277009696 CNP0180068 C22H38O4 57.07:[C4H7+H]+H+;67.0549:[C5H8-H]+;69.0707:[C5H8]+H+;71.0857:[C5H8+2H]+H+;79.0534:[C6H9-2H]+;81.0689:[C6H10-H]+;85.1009:[C6H10+2H]+H+;93.0693:[C7H11-2H]+;95.086:[C7H12-H]+;97.1012:[C7H13]+;109.0996:[C8H12]+H+;123.1165:[C9H14]+H+;191.1796:[C14H24-H]+;309.2298:[C19H32O3]+H+;320.1944:[C19H30O4-2H]+;323.2268:[C19H30O4]+H+;339.2398:[C20H33O4+H]+H+ UHFFFAOYSA SRXLLJDSYPTQNE 190.94228421477237 57.07_72.4;67.0549_78.2;69.0707_78.2;71.0857_79.6;79.0534_69.5;81.0689_72.4;85.1009_159.3;93.0693_86.9;95.086_202.7;97.1012_159.3;109.0996_188.2;123.1165_131.8;191.1796_66.6;309.2298_62.3;320.1944_95.6;323.2268_72.4;339.2398_88.3 17 45 1401 1401_CNP0180068 0.948121293926771 0.8897173898629672 InChI=1S/C22H38O4/c1-7-25-17-10-11-21(5,23)20-19-15(13(2)3)9-8-14(4)18(19)16(26-20)12-22(17,6)24/h13,15-20,23-24H,4,7-12H2,1-3,5-6H3 696.0;1044.0;796.0;696.0;1504.0;1404.0;460.0;696.0;1044.0;1044.0;1144.0;796.0;1144.0;696.0;908.0;348.0 2 57.07:[C]([C])([C])[C];67.0549:[C]([C][C]=[C])[C];69.0707:[C]([C])([C])[C][C];71.0857:[C]([C])([C])[C][C];79.0534:C(=[C])([C])[C][C][C];81.0689:C(=[C])([C])[C][C][C];85.1009:[C]([C])[C][C]([C])[C];93.0693:[C]1[C]C(=[C])[C][C][C]1;95.086:[C]([C][C]=[C])[C][C][C];97.1012:[C]([C][C]=[C])[C][C][C];109.0996:[C]([C][C]=[C])[C][C]([C])[C];123.1165:[C]1[C]C(=[C])[C][C][C]1[C][C];309.2298:[C]([C])O[C]([C])C([C])([C][C]1[C]2C(=[C])[C][C][C]([C]([C])[C])[C]2[C]O1)[O];320.1944:[C]1[C]C(=[C])[C]2[C]3[C]C([C])([C]([C][C]C([C])([C]([C]2[C]1[C][C])O3)[O])[O])[O];323.2268:[C]([C])O[C]1[C][C]C([C])([C]2[C]3[C][C][C]C(=[C])[C]3[C]([C]C1([C])[O])O2)[O];339.2398:[C]1[C]C(=[C])[C]2[C]3[C]C([C])([C]([C][C]C([C])([C]([C]2[C]1[C]([C])[C])O3)[O])[O])[O] 366.277009696 CNP0283029 C22H38O4 57.07:[C4H8]+H+;67.0549:[C5H7]+;69.0707:[C5H10-H]+;71.0857:[C5H10]+H+;79.0534:[C6H8-H]+;81.0689:[C6H8]+H+;85.1009:[C6H12]+H+;93.0693:[C7H9]+;95.086:[C7H11]+;97.1012:[C7H11+H]+H+;109.0996:[C8H14-H]+;123.1165:[C9H13+H]+H+;309.2298:[C19H32O3]+H+;320.1944:[C19H30O4-2H]+;323.2268:[C19H31O4]+;339.2398:[C20H33O4+H]+H+ UHFFFAOYSA USQVENVWDCVTMS 190.44941690634496 57.07_72.4;67.0549_78.2;69.0707_78.2;71.0857_79.6;79.0534_69.5;81.0689_72.4;85.1009_159.3;93.0693_86.9;95.086_202.7;97.1012_159.3;109.0996_188.2;123.1165_131.8;309.2298_62.3;320.1944_95.6;323.2268_72.4;339.2398_88.3 16 45 1401 1401_CNP0283029 0.9424622696763058 0.8620989296347796 InChI=1S/C22H38O4/c1-4-5-12-15-20(23)18(2)19(3)21(24)16-13-10-8-6-7-9-11-14-17-22(25)26/h4-17H2,1-3H3,(H,25,26) 348.0;896.0;696.0;348.0;896.0;448.0;696.0;896.0;696.0;896.0;896.0;1191.0;896.0;348.0 2 57.07:[C]([C])[C][C];67.0549:[C]([C])[C][C][C];69.0707:[C]([C])[C][C][C];71.0857:[C]([C])[C][C][C];81.0689:[C]([C])[C][C][C][C];85.1009:[C][C][C][C][C][C];95.086:[C]([C][C])[C][C][C][C];97.1012:[C]([C][C])[C][C][C][C];109.0996:[C]([C][C][C])[C][C][C][C];123.1165:[C]([C][C][C][C])[C][C][C][C];309.2298:[C]([C][C][C][C][C]C(C([C])=C([C])[C][C][C])=O)[C][C][C][C]C(=O)[O];320.1944:[C]([C][C][C][C][C]C(C([C])=[C]C([C][C][C])=O)=O)[C][C][C][C]C(=O)[O];323.2268:[C]([C][C][C][C][C]C(C([C])=C([C])C([C][C])=O)=O)[C][C][C][C]C(=O)[O];339.2398:[C]([C][C][C][C][C]C(C([C])=C([C])C([C][C][C])=O)=O)[C][C][C][C]C(=O)[O] 366.277009696 CNP0318489 C22H38O4 57.07:[C4H9]+;67.0549:[C5H9-2H]+;69.0707:[C5H9]+;71.0857:[C5H11]+;81.0689:[C6H11-2H]+;85.1009:[C6H12]+H+;95.086:[C7H13-2H]+;97.1012:[C7H13]+;109.0996:[C8H15-2H]+;123.1165:[C9H17-2H]+;309.2298:[C19H31O3+H]+H+;320.1944:[C19H30O4-2H]+;323.2268:[C19H31O4]+;339.2398:[C20H33O4+H]+H+ UHFFFAOYSA MKFXSITYYDXRME 184.53751757040015 57.07_72.4;67.0549_78.2;69.0707_78.2;71.0857_79.6;81.0689_72.4;85.1009_159.3;95.086_202.7;97.1012_159.3;109.0996_188.2;123.1165_131.8;309.2298_62.3;320.1944_95.6;323.2268_72.4;339.2398_88.3 14 45 1401 1401_CNP0318489 0.9523978935561631 0.8600405814812531 InChI=1S/C22H38O4/c1-6-11-12-18(7-2)15-19(8-3)16-22(26,10-5)17-21(25,9-4)14-13-20(23)24/h11-14,16,18,25-26H,6-10,15,17H2,1-5H3,(H,23,24) 448.0;796.0;696.0;896.0;796.0;448.0;896.0;796.0;348.0;796.0;960.0;1160.0;1172.0;896.0;696.0 2 57.07:[C]([C])[C]=[C];67.0549:[C]([C])[C][C]=[C];69.0707:[C]([C])[C][C]=[C];71.0857:[C]([C])[C][C]=[C];81.0689:[C]([C])[C][C]=[C][C];85.1009:[C]([C])[C][C]=[C][C];95.086:[C]([C])[C]([C]=[C][C])[C];97.1012:[C]([C])[C]=[C][C][C][C];109.0996:[C]([C])[C][C]C([C][C])=[C];123.1165:[C]([C])[C]([C]=[C])[C][C][C][C];197.0782:[C]([C])C([C])([C]C([C])([C]=[C]C(=O)[O])[O])[O];309.2298:[C]([C])[C]([C])[C]C([C][C])=[C]C([C][C])([C]C([C][C])([C]=[C][C]=O)[O])[O];320.1944:[C]([C])C([C][C][C]=[C][C])=[C]C([C][C])([C]C([C][C])([C]=[C]C(=O)[O])[O])[O];323.2268:[C]([C])C([C][C][C]=[C][C])=[C]C([C][C])([C]C([C][C])([C]=[C]C(=O)[O])[O])[O];339.2398:[C]([C])[C]([C]=[C])[C]C([C][C])=[C]C([C][C])([C]C([C][C])([C]=[C]C(=O)[O])[O])[O] 366.277009696 CNP0120784 C22H38O4 57.07:[C4H7+H]+H+;67.0549:[C5H8-H]+;69.0707:[C5H8]+H+;71.0857:[C5H8+2H]+H+;81.0689:[C6H10-H]+;85.1009:[C6H10+2H]+H+;95.086:[C7H12-H]+;97.1012:[C7H13]+;109.0996:[C8H14-H]+;123.1165:[C9H15]+;197.0782:[C10H15O4-2H]+;309.2298:[C19H30O3+2H]+H+;320.1944:[C19H30O4-2H]+;323.2268:[C19H30O4]+H+;339.2398:[C20H33O4+H]+H+ UHFFFAOYSA LSVMTGUPGAJFCN 184.09691563309315 57.07_72.4;67.0549_78.2;69.0707_78.2;71.0857_79.6;81.0689_72.4;85.1009_159.3;95.086_202.7;97.1012_159.3;109.0996_188.2;123.1165_131.8;197.0782_78.2;309.2298_62.3;320.1944_95.6;323.2268_72.4;339.2398_88.3 15 45 1401 1401_CNP0120784 0.939100995317093 0.8516804391570085 InChI=1S/C22H38O4/c1-2-3-4-5-6-7-8-9-10-13-16-22(24)26-20-15-12-11-14-19-25-21(23)18-17-20/h11,14,20H,2-10,12-13,15-19H2,1H3 348.0;808.0;708.0;348.0;1256.0;1056.0;448.0;348.0;1256.0;1056.0;796.0;1068.0;1244.0;348.0;808.0;348.0 2 57.07:[C]([C])[C][C];67.0549:[C]([C]=[C][C])[C];69.0707:[C]([C]=[C][C])[C];71.0857:[C]([C])[C][C][C];79.0534:[C]([C]=[C])[C][C][C];81.0689:[C]([C]=[C])[C][C][C];85.1009:[C]([C])[C][C][C][C];93.0693:[C]([C]=[C])[C][C][C][C];95.086:[C]([C]=[C])[C][C][C][C];97.1012:[C]([C])[C][C][C][C][C];109.0996:[C]([C]=[C][C])[C][C][C][C];195.0673:[C]([C]=[C][C]O[C]=O)[C][C]OC([C][C])=O;197.0782:[C]1[C]=[C][C]OC([C][C][C]([C]1)O[C]=O)=O;309.2298:[C]([C])[C][C][C][C][C][C][C][C][C][C]C(=O)O[C]([C][C])[C][C][C]=O;323.2268:[C]([C])[C][C][C][C][C][C][C]C(=O)O[C]1[C][C][C]=[C][C]OC([C][C]1)=O;339.2398:[C]([C])[C][C][C][C][C][C][C][C]C(=O)O[C]1[C][C][C]=[C][C]OC([C][C]1)=O 366.277009696 CNP0422692 C22H38O4 57.07:[C4H9]+;67.0549:[C5H8-H]+;69.0707:[C5H8]+H+;71.0857:[C5H11]+;79.0534:[C6H9-2H]+;81.0689:[C6H9]+;85.1009:[C6H13]+;93.0693:[C7H11-2H]+;95.086:[C7H11]+;97.1012:[C7H14-H]+;109.0996:[C8H13]+;195.0673:[C10H13O4-2H]+;197.0782:[C10H13O4]+;309.2298:[C19H34O3-H]+;323.2268:[C19H31O4]+;339.2398:[C20H33O4+H]+H+ UHFFFAOYSA WHOHJKFQKCSVPQ 182.3073763377539 57.07_72.4;67.0549_78.2;69.0707_78.2;71.0857_79.6;79.0534_69.5;81.0689_72.4;85.1009_159.3;93.0693_86.9;95.086_202.7;97.1012_159.3;109.0996_188.2;195.0673_75.3;197.0782_78.2;309.2298_62.3;323.2268_72.4;339.2398_88.3 16 45 1401 1401_CNP0422692 0.9335921647534168 0.8430565695427377 InChI=1S/C22H38O4/c1-6-25-21(5)13-15-22(17(2)3)14-12-20(4,24)11-7-8-18(16-23)9-10-19(21)26-22/h8,12,14,17,19,23-24H,6-7,9-11,13,15-16H2,1-5H3 1156.0;1044.0;1244.0;1504.0;1156.0;1044.0;460.0;1504.0;1156.0;1056.0;1156.0;1404.0;696.0;908.0;348.0 2 57.07:[C][C][C][C];67.0549:[C]([C][C])=[C][C];69.0707:[C]([C][C])=[C][C];71.0857:[C]([C])([C])[C][C];79.0534:[C]([C])[C]([C])[C]=[C];81.0689:[C]([C][C])=[C][C][C];85.1009:[C]([C])[C][C]([C])[C];93.0693:[C]([C][C])=C([C][C])[C];95.086:[C](=[C])[C]([C])[C]([C])[C];97.1012:[C](=[C])[C]([C])[C]([C])[C];109.0996:[C](=[C])[C]([C][C])[C]([C])[C];309.2298:[C]([C])OC1([C])[C][C]C([C]=[C])([C]([C])[C])O[C]1[C][C]C(=[C][C])[C][O];320.1944:[C]=1[C][C]C([C])([C]=[C]C2([C][C]C([C])([C]([C][C]C1[C][O])O2)[O])[C][C])[O];323.2268:[C]([C])OC1([C])[C][C][C]2[C]=[C]C([C])([C][C][C]=C([C][C][C]1O2)[C][O])[O];339.2398:[C]=1[C][C]C([C])([C]=[C]C2([C][C]C([C])([C]([C][C]C1[C][O])O2)[O])[C]([C])[C])[O] 366.277009696 CNP0430473 C22H38O4 57.07:[C4H7+H]+H+;67.0549:[C5H6]+H+;69.0707:[C5H6+2H]+H+;71.0857:[C5H9+H]+H+;79.0534:[C6H8-H]+;81.0689:[C6H9]+;85.1009:[C6H11+H]+H+;93.0693:[C7H10-H]+;95.086:[C7H11]+;97.1012:[C7H11+H]+H+;109.0996:[C8H13]+;309.2298:[C19H32O3]+H+;320.1944:[C19H30O4-2H]+;323.2268:[C19H31O4]+;339.2398:[C20H33O4+H]+H+ UHFFFAOYSA JSGGKVVSVXAZPO 180.46138461248572 57.07_72.4;67.0549_78.2;69.0707_78.2;71.0857_79.6;79.0534_69.5;81.0689_72.4;85.1009_159.3;93.0693_86.9;95.086_202.7;97.1012_159.3;109.0996_188.2;309.2298_62.3;320.1944_95.6;323.2268_72.4;339.2398_88.3 15 45 1401 1401_CNP0430473 0.9261425307201256 0.8286939645064236 InChI=1S/C22H38O4/c1-9-13(3)20(24)14(4)11-15(5)21(25)16(6)12-17(7)22(26)18(8)19(23)10-2/h9,11-12,14,16,18,20-22,24-26H,10H2,1-8H3 448.0;708.0;696.0;896.0;448.0;908.0;708.0;808.0;348.0;896.0;972.0;696.0 2 57.07:[C]([C])=[C][C];67.0549:[C]([C])=C([C])[C];69.0707:[C]([C])[C]=[C][C];71.0857:[C]([C])[C]=[C][C];93.0693:[C]([C])=C([C])[C][C][C];95.086:[C]([C])=C([C])[C][C][C];97.1012:[C]([C])=C([C])[C][C][C];109.0996:[C]([C])=C([C])[C][C]([C])[C];309.2298:[C]([C])=C([C])[C]([C]([C])[C]=C([C])[C]([C]([C])[C]=C([C])[C]([C][C])[O])[O])[O];320.1944:C([C])(=[C])[C]([C]([C])[C]=C([C])[C]([C]([C])[C]=C([C])[C]([C]([C])[C]=O)[O])[O])[O];323.2268:C([C])(=[C])[C]([C]([C])[C]=C([C])[C]([C]([C])[C]=C([C])[C]([C]([C])[C]=O)[O])[O])[O];339.2398:[C]([C])=C([C])[C]([C]([C])[C]=C([C])[C]([C]([C])[C]=C([C])[C]([C]([C])[C]=O)[O])[O])[O] 366.277009696 CNP0073959 C22H38O4 57.07:[C4H7+H]+H+;67.0549:[C5H6]+H+;69.0707:[C5H8]+H+;71.0857:[C5H8+2H]+H+;93.0693:[C7H11-2H]+;95.086:[C7H11]+;97.1012:[C7H11+H]+H+;109.0996:[C8H12]+H+;309.2298:[C19H33O3]+;320.1944:[C19H30O4-2H]+;323.2268:[C19H30O4]+H+;339.2398:[C20H33O4+H]+H+ UHFFFAOYSA DNIXQXLXMAQDFP 177.3869816778152 57.07_72.4;67.0549_78.2;69.0707_78.2;71.0857_79.6;93.0693_86.9;95.086_202.7;97.1012_159.3;109.0996_188.2;309.2298_62.3;320.1944_95.6;323.2268_72.4;339.2398_88.3 12 45 1401 1401_CNP0073959 0.9240667492727823 0.7965405599176174 InChI=1S/C22H38O4/c1-15-8-9-18-20(3,4)11-7-12-21(18,5)17(15)10-13-22(6,25)19(24)14-26-16(2)23/h17-19,24-25H,1,7-14H2,2-6H3 696.0;1044.0;796.0;696.0;1244.0;1044.0;696.0;696.0;1244.0;1044.0;1044.0;1244.0;1044.0;796.0;1244.0;348.0;1244.0;708.0;796.0 2 57.07:[C]([C])([C])[C];67.0549:[C][C]C(=[C])[C];69.0707:[C]([C])[C]([C])[C];71.0857:[C]([C])[C]([C])[C];79.0534:[C][C]C(=[C])[C][C];81.0689:[C][C]C(=[C])[C][C];85.1009:[C]([C][C])[C]([C])[C];93.0693:[C][C]C(=[C])[C][C][C];95.086:[C][C]C(=[C])[C][C][C];97.1012:[C]([C])C([C])([C])[C][C];105.0701:[C]1[C]C(=[C])[C][C]([C])[C]1;109.0996:[C]([C][C]=[C])[C][C]([C])[C];123.1165:[C]1[C][C][C]([C])[C]C1([C])[C];147.1161:[C]1[C]C(=[C])[C]C([C])([C][C][C])[C]1;191.1796:[C]1[C]C(=[C])[C]C2([C])[C][C][C]C([C])([C])[C]12;197.0782:[C]([C][C][C]=[C])C([C])([C]([C]O[C]=O)[O])[O];309.2298:[C]1[C]C(=[C])[C]([C][C]C([C])([C]([C][O])[O])[O])C2([C])[C][C][C][C]([C])[C]12;323.2268:[C]1[C]C(=[C])[C]([C][C]C([C])([C]([C]OC([C])=O)[O])[O])C([C])([C][C][C])[C]1;339.2398:[C]1[C]C(=[C])[C]([C][C]C([C])([C]([C]OC([C])=O)[O])[O])[C]([C])[C]1C([C])([C])[C] 366.277009696 CNP0198975 C22H38O4 57.07:[C4H8]+H+;67.0549:[C5H7]+;69.0707:[C5H10-H]+;71.0857:[C5H10]+H+;79.0534:[C6H9-2H]+;81.0689:[C6H9]+;85.1009:[C6H12]+H+;93.0693:[C7H11-2H]+;95.086:[C7H11]+;97.1012:[C7H13]+;105.0701:[C8H11-2H]+;109.0996:[C8H13]+;123.1165:[C9H16-H]+;147.1161:[C11H17-2H]+;191.1796:[C14H23]+;197.0782:[C10H15O4-2H]+;309.2298:[C19H32O3]+H+;323.2268:[C19H32O4-H]+;339.2398:[C20H34O4]+H+ UHFFFAOYSA CFSZSDBIPUGVFP 170.50434992838396 57.07_72.4;67.0549_78.2;69.0707_78.2;71.0857_79.6;79.0534_69.5;81.0689_72.4;85.1009_159.3;93.0693_86.9;95.086_202.7;97.1012_159.3;105.0701_68.0;109.0996_188.2;123.1165_131.8;147.1161_69.5;191.1796_66.6;197.0782_78.2;309.2298_62.3;323.2268_72.4;339.2398_88.3 19 45 1401 1401_CNP0198975 0.9019871687505548 0.7059599970408447 InChI=1S/C22H38O4/c1-15(23)25-14-18(24)22(6)13-9-17-20(4)11-7-10-19(2,3)16(20)8-12-21(17,5)26-22/h16-18,24H,7-14H2,1-6H3 696.0;1244.0;796.0;696.0;1492.0;696.0;696.0;1492.0;1044.0;1044.0;796.0;808.0;1244.0;708.0;796.0 2 57.07:[C]([C])([C])[C];67.0549:[C]([C][C])[C][C];69.0707:[C]([C])[C]([C])[C];71.0857:[C]([C])[C]([C])[C];81.0689:[C]([C])[C]([C])[C][C];85.1009:[C]([C][C])[C]([C])[C];95.086:[C]([C])[C]([C])[C][C][C];97.1012:[C]([C])C([C])([C])[C][C];109.0996:[C]1[C][C][C]([C])[C][C]1[C];123.1165:[C]1[C][C][C]([C])[C]C1([C])[C];191.1796:[C]1[C][C]C2([C])[C]([C][C][C]([C])[C]2)C1([C])[C];197.0782:[C]1[C][C][C]([C])OC1([C])[C]([C]O[C]=O)[O];309.2298:[C]1[C][C]C2([C])[C]([C][C]C3([C])[C]2[C][C]C([C])([C]([C][O])[O])O3)[C]1[C];323.2268:[C][C][C]C1([C])[C][C][C]C2([C])[C]1[C][C]C([C])([C]([C]OC([C])=O)[O])O2;339.2398:[C]1[C][C](C([C])([C])[C])[C]([C])[C]2[C][C]C([C])([C]([C]OC([C])=O)[O])OC12[C] 366.277009696 CNP0338315 C22H38O4 57.07:[C4H8]+H+;67.0549:[C5H9-2H]+;69.0707:[C5H10-H]+;71.0857:[C5H10]+H+;81.0689:[C6H10-H]+;85.1009:[C6H12]+H+;95.086:[C7H12-H]+;97.1012:[C7H13]+;109.0996:[C8H13]+;123.1165:[C9H16-H]+;191.1796:[C14H24-H]+;197.0782:[C10H15O4-2H]+;309.2298:[C19H32O3]+H+;323.2268:[C19H32O4-H]+;339.2398:[C20H34O4]+H+ UHFFFAOYSA WUALPRBWJZSIGL 151.1150297021188 57.07_72.4;67.0549_78.2;69.0707_78.2;71.0857_79.6;81.0689_72.4;85.1009_159.3;95.086_202.7;97.1012_159.3;109.0996_188.2;123.1165_131.8;191.1796_66.6;197.0782_78.2;309.2298_62.3;323.2268_72.4;339.2398_88.3 15 45 1401 1401_CNP0338315 0.8471805508740786 0.6990140357416851 InChI=1S/C22H38O4/c1-15(2)8-7-13-22(6,25)21(26-18(5)23)12-10-17(4)19-11-9-16(3)14-20(19)24/h8,14,17,19-21,24-25H,7,9-13H2,1-6H3 448.0;796.0;348.0;448.0;1056.0;1044.0;448.0;696.0;708.0;808.0;1044.0;708.0;808.0;908.0;708.0;712.0 2 57.07:C([C])([C])=[C];67.0549:[C][C]C([C])=[C];69.0707:[C]([C])=C([C])[C];71.0857:[C]([C])=C([C])[C];79.0534:[C][C]C([C])=[C][C];81.0689:[C]([C]C([C])=[C])[C];85.1009:[C]([C][C])=C([C])[C];93.0693:[C]1[C]C([C])=[C][C][C]1;95.086:[C]1[C]C([C])=[C][C][C]1;97.1012:[C]([C])[C][C]([C])[C][C];109.0996:[C]([C][C][C][C])=C([C])[C];123.1165:[C]1[C]C([C])=[C][C][C]1[C][C];147.1161:[C]1[C]C([C])=[C][C][C]1[C]([C])[C][C];309.2298:[C]([C][C]C([C])([C]([C][C][C]([C])[C]1[C][C]C([C])=[C][C]1[O])[O])[O])=[C][C];323.2268:[C][C][C]C([C])([C]([C][C][C]([C])[C]1[C][C]C([C])=[C][C]1[O])OC([C])=O)[O];339.2398:[C]([C][C]C([C])([C]([C][C][C]([C])[C][C]([C]=[C][C])[O])OC([C])=O)[O])=C([C])[C] 366.277009696 CNP0308523 C22H38O4 57.07:[C4H7+H]+H+;67.0549:[C5H8-H]+;69.0707:[C5H9]+;71.0857:[C5H9+H]+H+;79.0534:[C6H7]+;81.0689:[C6H9]+;85.1009:[C6H11+H]+H+;93.0693:[C7H9]+;95.086:[C7H9+H]+H+;97.1012:[C7H13]+;109.0996:[C8H13]+;123.1165:[C9H13+H]+H+;147.1161:[C11H17-2H]+;309.2298:[C19H32O3]+H+;323.2268:[C19H32O4-H]+;339.2398:[C20H34O4]+H+ UHFFFAOYSA APHIXPILELNTEX 149.62820445361743 57.07_72.4;67.0549_78.2;69.0707_78.2;71.0857_79.6;79.0534_69.5;81.0689_72.4;85.1009_159.3;93.0693_86.9;95.086_202.7;97.1012_159.3;109.0996_188.2;123.1165_131.8;147.1161_69.5;309.2298_62.3;323.2268_72.4;339.2398_88.3 16 45 1401 1401_CNP0308523 0.8659904238658529 0.6978329243318563 InChI=1S/C22H38O4/c1-15-8-9-16-19(2,3)10-7-11-20(16,4)22(15)13-12-21(26-22)14-17(23-5)25-18(21)24-6/h15-18H,7-14H2,1-6H3 696.0;1244.0;796.0;696.0;696.0;696.0;1492.0;1044.0;1044.0;796.0;808.0;1244.0;708.0;796.0 2 57.07:[C]([C])([C])[C];67.0549:[C]([C][C])[C][C];69.0707:[C]([C])[C]([C])[C];71.0857:[C]([C])[C]([C])[C];85.1009:[C]([C][C])[C]([C])[C];95.086:[C]([C][C][C])[C][C][C];97.1012:[C]([C])C([C])([C])[C][C];109.0996:[C]1[C][C][C]([C])[C][C]1[C];123.1165:[C]1[C][C][C]([C])[C]C1([C])[C];191.1796:[C]1[C][C]([C])[C]C2([C])[C][C][C]C([C])([C])[C]12;197.0782:[C]1[C]C2([C][C](O[C])O[C]2O[C])O[C]1[C];309.2298:[C]1[C][C]([C])C2([C][C][C]([C](O[C])[O])O2)C3([C])[C][C][C]C([C])([C])[C]13;323.2268:[C]1[C][C]C([C])([C]([C])C1([C])[C])[C]2[C][C]C3([C][C](O[C])O[C]3O[C])O2;339.2398:[C]1[C][C]([C])C2([C][C]C3([C][C](O[C])O[C]3O[C])O2)[C]([C])[C]1C([C])([C])[C] 366.277009696 CNP0418436 C22H38O4 57.07:[C4H8]+H+;67.0549:[C5H9-2H]+;69.0707:[C5H10-H]+;71.0857:[C5H10]+H+;85.1009:[C6H12]+H+;95.086:[C7H12-H]+;97.1012:[C7H13]+;109.0996:[C8H13]+;123.1165:[C9H16-H]+;191.1796:[C14H24-H]+;197.0782:[C10H15O4-2H]+;309.2298:[C19H32O3]+H+;323.2268:[C19H32O4-H]+;339.2398:[C20H34O4]+H+ UHFFFAOYSA DDLXKCMOPRPBNK 149.375380375021 57.07_72.4;67.0549_78.2;69.0707_78.2;71.0857_79.6;85.1009_159.3;95.086_202.7;97.1012_159.3;109.0996_188.2;123.1165_131.8;191.1796_66.6;197.0782_78.2;309.2298_62.3;323.2268_72.4;339.2398_88.3 14 45 1401 1401_CNP0418436 0.8393392516307107 0.6973466789127536 InChI=1S/C22H38O4/c1-15(23)26-13-18(24)20(4)11-7-17-21(5)10-6-9-19(2,3)16(21)8-12-22(17,25)14-20/h16-18,24-25H,6-14H2,1-5H3 696.0;1244.0;796.0;696.0;1492.0;696.0;696.0;1492.0;1392.0;1044.0;796.0;1056.0;1244.0;708.0;796.0 2 57.07:[C]([C])([C])[C];67.0549:[C]([C][C])[C][C];69.0707:[C]([C])[C]([C])[C];71.0857:[C]([C])[C]([C])[C];81.0689:[C]([C])[C]([C])[C][C];85.1009:[C]([C][C])[C]([C])[C];95.086:[C]([C])[C]([C])[C][C][C];97.1012:[C][C][C]C([C])([C])[C];109.0996:[C]1[C][C][C]([C])[C][C]1[C];123.1165:[C]1[C][C][C]([C])[C]C1([C])[C];191.1796:[C]1[C][C]C2([C])[C]([C][C][C][C]2[C])C1([C])[C];197.0782:[C]1[C][C][C]([C]C1([C])[C]([C]O[C]=O)[O])[O];309.2298:[C]1[C][C]C2([C])[C]([C][C]C3([C]C([C])([C][C][C]23)[C]([C][O])[O])[O])[C]1[C];323.2268:[C][C][C]C1([C])[C][C][C]C2([C]C([C])([C][C][C]12)[C]([C]OC([C])=O)[O])[O];339.2398:[C]1[C][C]2[C]([C])[C]([C][C]C2([C]C1([C])[C]([C]OC([C])=O)[O])[O])C([C])([C])[C] 366.277009696 CNP0282571 C22H38O4 57.07:[C4H8]+H+;67.0549:[C5H9-2H]+;69.0707:[C5H10-H]+;71.0857:[C5H10]+H+;81.0689:[C6H10-H]+;85.1009:[C6H12]+H+;95.086:[C7H12-H]+;97.1012:[C7H13]+;109.0996:[C8H13]+;123.1165:[C9H16-H]+;191.1796:[C14H22]+H+;197.0782:[C10H15O4-2H]+;309.2298:[C19H32O3]+H+;323.2268:[C19H32O4-H]+;339.2398:[C20H34O4]+H+ UHFFFAOYSA LSBVIKMCNDZFDF 149.2712965866219 57.07_72.4;67.0549_78.2;69.0707_78.2;71.0857_79.6;81.0689_72.4;85.1009_159.3;95.086_202.7;97.1012_159.3;109.0996_188.2;123.1165_131.8;191.1796_66.6;197.0782_78.2;309.2298_62.3;323.2268_72.4;339.2398_88.3 15 45 1401 1401_CNP0282571 0.8433274558201168 0.6962691167687153 InChI=1S/C22H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19(23)17-18-20-21(26-20)22(24)25/h17-18,20-21H,2-16H2,1H3,(H,24,25) 348.0;796.0;348.0;448.0;348.0;348.0;796.0;1168.0;348.0 2 57.07:[C]([C])[C][C];69.0707:[C]([C])[C][C][C];71.0857:[C]([C])[C][C][C];85.1009:[C]([C])[C][C][C][C];97.1012:[C]([C])[C][C][C][C][C];197.0782:[C]([C])[C][C]C([C]=[C][C]1[C](C(=O)[O])O1)=O;309.2298:[C]([C])[C][C][C][C][C][C][C][C][C][C][C]C([C]=[C][C][C]C(=O)[O])=O;323.2268:[C]([C])[C][C][C][C][C][C][C][C][C][C][C]C([C]=[C][C]1[C](C(=O)[O])O1)=O;339.2398:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C]C([C]=[C][C]1[C](C(=O)[O])O1)=O 366.277009696 CNP0112325 C22H38O4 57.07:[C4H9]+;69.0707:[C5H10-H]+;71.0857:[C5H11]+;85.1009:[C6H13]+;97.1012:[C7H14-H]+;197.0782:[C10H13O4]+;309.2298:[C19H31O3+H]+H+;323.2268:[C19H31O4]+;339.2398:[C20H33O4+H]+H+ UHFFFAOYSA LOPUOQXRVYARTM 149.04063785796194 57.07_72.4;69.0707_78.2;71.0857_79.6;85.1009_159.3;97.1012_159.3;197.0782_78.2;309.2298_62.3;323.2268_72.4;339.2398_88.3 9 45 1401 1401_CNP0112325 0.8573256753172525 0.6947245533690507 InChI=1S/C22H38O4/c1-15(14-19(25-5)26-6)8-10-17-16(2)9-11-18-21(17,3)12-7-13-22(18,4)20(23)24/h15,17-19H,2,7-14H2,1,3-6H3,(H,23,24) 696.0;1044.0;796.0;696.0;1244.0;1044.0;696.0;1144.0;1244.0;1044.0;1144.0;1244.0;1044.0;1044.0;1244.0;796.0;1056.0;796.0 2 57.07:[C]([C])([C])[C];67.0549:C(=[C])([C])[C][C];69.0707:[C][C][C]([C])[C];71.0857:[C][C][C]([C])[C];79.0534:[C][C]C(=[C])[C][C];81.0689:[C][C]C(=[C])[C][C];85.1009:[C]([C][C]([C])[C])[C];93.0693:[C]([C])[C]C(=[C])[C][C];95.086:[C]([C])[C]C(=[C])[C][C];97.1012:[C]([C])[C]C(=[C])[C][C];105.0701:[C]1[C]C(=[C])[C][C]([C])[C]1;109.0996:[C]([C][C][C])[C]C(=[C])[C];123.1165:[C]([C][C][C])[C]C(=[C])[C][C];147.1161:[C]1[C]C(=[C])[C]([C])C([C])([C][C])[C]1;191.1796:[C]1[C]C(=[C])[C]([C])C2([C])[C][C][C][C]([C])[C]12;309.2298:[C]([C][C]([C])[C][C](O[C])O[C])[C]C1([C])[C][C][C]C([C])([C]1[C])[C]=O;323.2268:[C]([C][C]([C])[C][C](O[C])O[C])[C]1C(=[C])[C][C][C]([C]1[C])[C]([C])C(=O)[O];339.2398:[C]([C][C]([C])[C][C](O[C])O[C])[C]1C(=[C])[C][C][C](C1([C])[C])[C]([C])C(=O)[O] 366.277009696 CNP0122458 C22H38O4 57.07:[C4H8]+H+;67.0549:[C5H7]+;69.0707:[C5H10-H]+;71.0857:[C5H10]+H+;79.0534:[C6H9-2H]+;81.0689:[C6H9]+;85.1009:[C6H11+H]+H+;93.0693:[C7H11-2H]+;95.086:[C7H11]+;97.1012:[C7H11+H]+H+;105.0701:[C8H11-2H]+;109.0996:[C8H13]+;123.1165:[C9H15]+;147.1161:[C11H17-2H]+;191.1796:[C14H21+H]+H+;309.2298:[C19H32O3]+H+;323.2268:[C19H32O4-H]+;339.2398:[C20H34O4]+H+ UHFFFAOYSA ZLHIOIIUQWUZEK 148.71001467110224 57.07_72.4;67.0549_78.2;69.0707_78.2;71.0857_79.6;79.0534_69.5;81.0689_72.4;85.1009_159.3;93.0693_86.9;95.086_202.7;97.1012_159.3;105.0701_68.0;109.0996_188.2;123.1165_131.8;147.1161_69.5;191.1796_66.6;309.2298_62.3;323.2268_72.4;339.2398_88.3 18 45 1401 1401_CNP0122458 0.8517600054107972 0.6578332617728428 InChI=1S/C22H38O4/c1-15-17(9-8-16(10-13-23)20(24)26-6)22(4)12-7-11-21(2,3)19(22)14-18(15)25-5/h16,18-19,23H,7-14H2,1-6H3 696.0;1044.0;796.0;696.0;1592.0;696.0;696.0;1856.0;1044.0;1044.0;796.0;808.0;696.0;796.0 2 57.07:[C]([C])([C])[C];67.0549:[C]([C])[C]=[C][C];69.0707:[C]([C])[C]([C])[C];71.0857:[C]([C])[C]([C])[C];81.0689:[C]([C])C([C])([C])[C];85.1009:[C]([C][C])[C]([C])[C];95.086:[C]([C][C])C([C])([C])[C];97.1012:[C]([C])C([C])([C])[C][C];109.0996:[C]1[C][C][C]([C])[C][C]1[C];123.1165:[C]1[C][C][C]([C])[C]C1([C])[C];191.1796:[C]1[C][C]C2([C])[C]=C([C])[C][C][C]2C1([C])[C];309.2298:[C]([C][C]([C][C][O])C(=O)O[C])C(=[C][C])C1([C])[C][C][C]C([C])([C])[C]1;323.2268:[C]([C][C]([C][C][O])C(=O)O[C])C1=C([C])[C]([C][C]C1([C])[C][C][C])O[C];339.2398:[C]([C][C]([C][C][O])C(=O)O[C])C1=C([C])[C]([C][C](C([C])([C])[C])[C]1[C])O[C] 366.277009696 CNP0311242 C22H38O4 57.07:[C4H8]+H+;67.0549:[C5H7]+;69.0707:[C5H10-H]+;71.0857:[C5H10]+H+;81.0689:[C6H11-2H]+;85.1009:[C6H12]+H+;95.086:[C7H13-2H]+;97.1012:[C7H13]+;109.0996:[C8H13]+;123.1165:[C9H16-H]+;191.1796:[C14H21+H]+H+;309.2298:[C19H32O3]+H+;323.2268:[C19H32O4-H]+;339.2398:[C20H34O4]+H+ UHFFFAOYSA UXSQCQDABWBTLB 140.81320940072098 57.07_72.4;67.0549_78.2;69.0707_78.2;71.0857_79.6;81.0689_72.4;85.1009_159.3;95.086_202.7;97.1012_159.3;109.0996_188.2;123.1165_131.8;191.1796_66.6;309.2298_62.3;323.2268_72.4;339.2398_88.3 14 45 1401 1401_CNP0311242 0.8443503886664341 0.6574719781992437 InChI=1S/C22H38O4/c1-15(2)8-7-9-21-18(5)13-22(6,26-21)12-17(4)16(3)10-19(24)11-20(25)14-23/h7,9,16,18-21,23-25H,1,4,8,10-14H2,2-3,5-6H3 448.0;696.0;612.0;896.0;1056.0;348.0;696.0;896.0;808.0;708.0;1156.0;1256.0;1056.0;708.0;808.0;796.0 2 57.07:C(=[C])([C])[C];67.0549:[C]([C]=[C])[C]=[C];69.0707:[C]([C])C(=[C])[C];71.0857:[C]([C])C(=[C])[C];79.0534:[C]([C]=[C][C])[C]=[C];81.0689:[C]([C]=[C])C(=[C])[C];85.1009:[C]([C])([C])C(=[C])[C];93.0693:[C]([C]=[C][C])C(=[C])[C];95.086:[C]([C]=[C][C])C(=[C])[C];97.1012:[C][C]=[C][C][C]([C])[C];105.0701:[C]([C]=[C][C][C][C])[C]=[C];109.0996:[C]([C])C(=[C])[C][C]([C])[C];123.1165:[C]([C]=[C][C][C][C])C(=[C])[C];309.2298:[C][C]=[C][C]1[C]([C])[C]C([C])([C]C(=[C])[C]([C])[C][C]([C][C]([C])[O])[O])O1;323.2268:[C]([C]=[C][C]O[C]([C])[C]C(=[C])[C]([C])[C][C]([C][C]([C][O])[O])[O])C(=[C])[C];339.2398:[C]([C]=[C][C]OC([C])([C]C(=[C])[C]([C])[C][C]([C][C]([C][O])[O])[O])[C])C(=[C])[C] 366.277009696 CNP0423097 C22H38O4 57.07:[C4H7+H]+H+;67.0549:[C5H6]+H+;69.0707:[C5H8]+H+;71.0857:[C5H8+2H]+H+;79.0534:[C6H7]+;81.0689:[C6H9]+;85.1009:[C6H10+2H]+H+;93.0693:[C7H10-H]+;95.086:[C7H10]+H+;97.1012:[C7H11+H]+H+;105.0701:[C8H11-2H]+;109.0996:[C8H13]+;123.1165:[C9H14]+H+;309.2298:[C19H31O3+H]+H+;323.2268:[C19H32O4-H]+;339.2398:[C20H34O4]+H+ UHFFFAOYSA SYQIFDIGMSUBBN 140.73587445513743 57.07_72.4;67.0549_78.2;69.0707_78.2;71.0857_79.6;79.0534_69.5;81.0689_72.4;85.1009_159.3;93.0693_86.9;95.086_202.7;97.1012_159.3;105.0701_68.0;109.0996_188.2;123.1165_131.8;309.2298_62.3;323.2268_72.4;339.2398_88.3 16 45 1401 1401_CNP0423097 0.8382452763642454 0.6462603070901596 InChI=1S/C22H38O4/c23-16-10-13-21(22(25)26)12-9-7-5-3-1-2-4-6-8-11-19-14-15-20(17-19)18-24/h7,9,17,19,21,23-24H,1-6,8,10-16,18H2,(H,25,26) 696.0;796.0;696.0;696.0;696.0;796.0;696.0;696.0;696.0;796.0;696.0;896.0;796.0;796.0;896.0;708.0;448.0 2 57.07:[C]([C])[C][C];67.0549:[C]([C])[C][C]=[C];69.0707:[C]([C])[C][C]=[C];71.0857:[C]([C])[C][C][C];79.0534:[C]1[C][C]([C])[C]=[C]1;81.0689:[C]([C])[C][C]=[C][C];85.1009:[C]([C])[C][C][C][C];93.0693:[C]([C])[C]1[C][C][C]=[C]1;95.086:[C][C][C][C][C]=[C][C];97.1012:[C][C][C][C][C]=[C][C];105.0701:[C]([C])[C][C]1[C][C][C]=[C]1;109.0996:[C]([C])[C][C]1[C][C][C]=[C]1;123.1165:[C]([C])[C][C][C]1[C][C][C]=[C]1;147.1161:[C]([C])[C][C][C][C][C]1[C][C][C]=[C]1;191.1796:[C]([C][C][C])[C][C][C][C][C]1[C][C]C(=[C]1)[C];309.2298:[C]([C][C][C][C]=[C][C][C]C(=O)[O])[C][C][C][C][C]1[C][C]C(=[C]1)[C][O];339.2398:[C]([C][C][C][C]=[C][C][C]([C][C][C][O])C(=O)[O])[C][C][C][C][C][C]=[C][C][O] 366.277009696 CNP0410481 C22H38O4 57.07:[C4H8]+H+;67.0549:[C5H8-H]+;69.0707:[C5H8]+H+;71.0857:[C5H10]+H+;79.0534:[C6H7]+;81.0689:[C6H10-H]+;85.1009:[C6H12]+H+;93.0693:[C7H9]+;95.086:[C7H12-H]+;97.1012:[C7H12]+H+;105.0701:[C8H11-2H]+;109.0996:[C8H11+H]+H+;123.1165:[C9H13+H]+H+;147.1161:[C11H17-2H]+;191.1796:[C14H23]+;309.2298:[C19H31O3+H]+H+;339.2398:[C20H34O4]+H+ UHFFFAOYSA UBGUJVICJUKELH 138.33594808570942 57.07_72.4;67.0549_78.2;69.0707_78.2;71.0857_79.6;79.0534_69.5;81.0689_72.4;85.1009_159.3;93.0693_86.9;95.086_202.7;97.1012_159.3;105.0701_68.0;109.0996_188.2;123.1165_131.8;147.1161_69.5;191.1796_66.6;309.2298_62.3;339.2398_88.3 17 45 1401 1401_CNP0410481 0.8430978722532901 0.6295024212160364 InChI=1S/C22H38O4/c1-16(10-14-26-17(2)24)7-8-19-21(4)12-6-11-20(3,15-23)18(21)9-13-22(19,5)25/h10,18-19,23,25H,6-9,11-15H2,1-5H3 896.0;796.0;696.0;896.0;1244.0;808.0;696.0;908.0;1256.0;1056.0;1156.0;1044.0;1044.0;696.0;796.0 2 57.07:C([C])([C])=[C];67.0549:[C][C]C([C])=[C];69.0707:[C][C]C([C])=[C];71.0857:[C][C]C([C])=[C];79.0534:[C]([C]C([C])=[C])[C];81.0689:[C][C]C([C])=[C][C];85.1009:[C][C]C([C])=[C][C];93.0693:[C]([C]C([C])=[C][C])[C];95.086:[C]([C]C([C])=[C][C])[C];97.1012:[C]([C]C([C])=[C][C])[C];109.0996:[C]1[C][C][C]([C])[C][C]1[C];123.1165:[C]1[C][C][C]([C])[C]([C])[C]1[C];309.2298:[C]([C]C([C])=[C][C]OC([C])=O)[C]C1([C])[C][C][C]C([C])([C][O])[C]1[C];323.2268:[C]([C]C([C])=[C][C]OC([C])=O)[C]1[C]([C])[C]([C][C]C1([C])[O])[C]([C])[C][O];339.2398:[C]([C]C([C])=[C][C]OC([C])=O)[C]1[C]([C])[C]([C][C]C1([C])[O])C([C])([C])[C][O] 366.277009696 CNP0225015 C22H38O4 57.07:[C4H6+2H]+H+;67.0549:[C5H8-H]+;69.0707:[C5H8]+H+;71.0857:[C5H8+2H]+H+;79.0534:[C6H9-2H]+;81.0689:[C6H10-H]+;85.1009:[C6H10+2H]+H+;93.0693:[C7H11-2H]+;95.086:[C7H11]+;97.1012:[C7H11+H]+H+;109.0996:[C8H12]+H+;123.1165:[C9H14]+H+;309.2298:[C19H32O3]+H+;323.2268:[C19H32O4-H]+;339.2398:[C20H34O4]+H+ UHFFFAOYSA SUHBMXFJOWKXEV 134.74882072406328 57.07_72.4;67.0549_78.2;69.0707_78.2;71.0857_79.6;79.0534_69.5;81.0689_72.4;85.1009_159.3;93.0693_86.9;95.086_202.7;97.1012_159.3;109.0996_188.2;123.1165_131.8;309.2298_62.3;323.2268_72.4;339.2398_88.3 15 45 1401 1401_CNP0225015 0.8332576132717503 0.6293656408334538 InChI=1S/C22H38O4/c1-16(10-14-23)7-8-19-21(4)12-6-11-20(3,15-26-17(2)24)18(21)9-13-22(19,5)25/h10,18-19,23,25H,6-9,11-15H2,1-5H3 1060.0;708.0;696.0;896.0;908.0;708.0;696.0;1156.0;1156.0;1056.0;1256.0;1044.0;1044.0;696.0;796.0 2 57.07:[C][C][C][C];67.0549:[C][C]=C([C])[C];69.0707:[C][C]C([C])=[C];71.0857:[C][C]C([C])=[C];79.0534:[C][C]C([C])=[C][C];81.0689:[C][C]C([C])=[C][C];85.1009:[C]([C][C])[C]([C])[C];93.0693:[C]([C]C([C])=[C][C])[C];95.086:[C]([C]C([C])=[C][C])[C];97.1012:[C]([C]C([C])=[C][C])[C];109.0996:[C]1[C][C][C]([C])[C][C]1[C];123.1165:[C]1[C][C][C]([C])[C]([C])[C]1[C];309.2298:[C]([C]C([C])=[C][C][O])[C]C1([C])[C][C][C]C([C])([C]OC([C])=O)[C]1[C];323.2268:[C]([C]C([C])=[C][C][O])[C]1[C]([C])[C]([C][C]C1([C])[O])[C]([C])[C]OC([C])=O;339.2398:[C]([C]C([C])=[C][C][O])[C]1[C]([C])[C]([C][C]C1([C])[O])C([C])([C])[C]OC([C])=O 366.277009696 CNP0161527 C22H38O4 57.07:[C4H7+H]+H+;67.0549:[C5H7]+;69.0707:[C5H8]+H+;71.0857:[C5H8+2H]+H+;79.0534:[C6H9-2H]+;81.0689:[C6H9]+;85.1009:[C6H11+H]+H+;93.0693:[C7H10-H]+;95.086:[C7H10]+H+;97.1012:[C7H10+2H]+H+;109.0996:[C8H13]+;123.1165:[C9H15]+;309.2298:[C19H32O3]+H+;323.2268:[C19H32O4-H]+;339.2398:[C20H34O4]+H+ UHFFFAOYSA OWZUBMHBAHWVRJ 134.71954205152764 57.07_72.4;67.0549_78.2;69.0707_78.2;71.0857_79.6;79.0534_69.5;81.0689_72.4;85.1009_159.3;93.0693_86.9;95.086_202.7;97.1012_159.3;109.0996_188.2;123.1165_131.8;309.2298_62.3;323.2268_72.4;339.2398_88.3 15 45 1401 1401_CNP0161527 0.8368273517943111 0.6247013334100258 InChI=1S/C22H38O4/c1-15(11-14-23)7-8-18-21(5)12-10-19(26-16(2)24)20(3,4)17(21)9-13-22(18,6)25/h11,17-19,23,25H,7-10,12-14H2,1-6H3 1060.0;708.0;696.0;896.0;908.0;708.0;696.0;1156.0;1156.0;1056.0;1256.0;1492.0;1056.0;696.0;796.0 2 57.07:[C][C][C][C];67.0549:[C][C]=C([C])[C];69.0707:[C][C]C([C])=[C];71.0857:[C][C]C([C])=[C];79.0534:[C][C]C([C])=[C][C];81.0689:[C][C]C([C])=[C][C];85.1009:[C][C][C][C]([C])[C];93.0693:[C]([C]C([C])=[C][C])[C];95.086:[C]([C]C([C])=[C][C])[C];97.1012:[C]([C]C([C])=[C][C])[C];109.0996:[C][C][C]([C]([C])[C])[C][C];123.1165:[C]1[C][C]C([C])([C])[C][C]1[C];309.2298:[C]([C]C([C])=[C][C][O])[C]C1([C])[C][C][C](C([C])([C])[C]1[C])OC([C])=O;323.2268:[C]([C]C([C])=[C][C][O])[C]1C([C])([C][C][C]OC([C])=O)[C][C][C]C1([C])[O];339.2398:[C]([C]C([C])=[C][C][O])[C](C1([C])[C][C][C](C([C])([C])[C]1)OC([C])=O)[C]([C])[O] 366.277009696 CNP0147890 C22H38O4 57.07:[C4H7+H]+H+;67.0549:[C5H7]+;69.0707:[C5H8]+H+;71.0857:[C5H8+2H]+H+;79.0534:[C6H9-2H]+;81.0689:[C6H9]+;85.1009:[C6H11+H]+H+;93.0693:[C7H10-H]+;95.086:[C7H10]+H+;97.1012:[C7H10+2H]+H+;109.0996:[C8H14-H]+;123.1165:[C9H15]+;309.2298:[C19H32O3]+H+;323.2268:[C19H32O4-H]+;339.2398:[C20H34O4]+H+ UHFFFAOYSA CLXJESZSIVHFGY 133.7211186879013 57.07_72.4;67.0549_78.2;69.0707_78.2;71.0857_79.6;79.0534_69.5;81.0689_72.4;85.1009_159.3;93.0693_86.9;95.086_202.7;97.1012_159.3;109.0996_188.2;123.1165_131.8;309.2298_62.3;323.2268_72.4;339.2398_88.3 15 45 1401 1401_CNP0147890 0.8345692237655968 0.6232222501105171 InChI=1S/C22H38O4/c1-17(2)12-13-22(25)19(4)9-7-11-21(16-26-20(5)24)10-6-8-18(3)14-15-23/h10,12,14,19,22-23,25H,6-9,11,13,15-16H2,1-5H3 448.0;696.0;348.0;448.0;808.0;708.0;896.0;1072.0;972.0;1172.0;708.0;708.0;708.0;712.0 2 57.07:C([C])([C])=[C];67.0549:[C]([C])C([C])=[C];69.0707:[C][C]=C([C])[C];71.0857:[C][C]=C([C])[C];79.0534:[C]([C]=C([C])[C])[C];81.0689:[C]([C])C([C])=[C][C];93.0693:[C]([C][C])C([C])=[C][C];95.086:[C]([C][C])C([C])=[C][C];97.1012:[C]([C][C])C([C])=[C][C];109.0996:[C]([C]=C([C])[C])[C][C][C];123.1165:[C]([C]=C([C])[C])[C][C]([C])[C];309.2298:[C]([C][C]=C([C][C][C][C]([C])[C]([C][C]=[C][C])[O])[C][O])C([C])=[C][C][O];323.2268:[C]([C][C]=C([C][C][C][C]([C])[C]([C][C])[O])[C]OC([C])=O)C([C])=[C][C][O];339.2398:[C]([C][C]=C([C][C][C][C]([C])[C]([C][C]=[C])[O])[C]OC([C])=O)C([C])=[C][C][O] 366.277009696 CNP0143324 C22H38O4 57.07:[C4H7+H]+H+;67.0549:[C5H7]+;69.0707:[C5H9]+;71.0857:[C5H9+H]+H+;79.0534:[C6H8-H]+;81.0689:[C6H9]+;93.0693:[C7H10-H]+;95.086:[C7H10]+H+;97.1012:[C7H10+2H]+H+;109.0996:[C8H13]+;123.1165:[C9H15]+;309.2298:[C19H32O3]+H+;323.2268:[C19H32O4-H]+;339.2398:[C20H32O4+2H]+H+ UHFFFAOYSA JZVYLXIIJTXKCL 133.40451191460815 57.07_72.4;67.0549_78.2;69.0707_78.2;71.0857_79.6;79.0534_69.5;81.0689_72.4;93.0693_86.9;95.086_202.7;97.1012_159.3;109.0996_188.2;123.1165_131.8;309.2298_62.3;323.2268_72.4;339.2398_88.3 14 45 1401 1401_CNP0143324 0.8282051501540574 0.6207516596083245 InChI=1S/C22H38O4/c1-16-13-22(17(2)26)19(7-5-6-10-20(22,3)4)21(16,15-25)11-8-18(14-24)9-12-23/h9,16,19,23-25H,5-8,10-15H2,1-4H3 696.0;1244.0;796.0;696.0;1244.0;696.0;696.0;796.0;1592.0;1044.0;1539.0;696.0;796.0 2 57.07:[C]([C])([C])[C];67.0549:[C]([C])[C][C][C];69.0707:[C]([C])[C]([C])[C];71.0857:[C]([C])[C]([C])[C];81.0689:[C]([C][C])[C][C][C];85.1009:[C]([C])[C][C]([C])[C];97.1012:[C]([C][C])[C][C]([C])[C];109.0996:[C]([C][C][C])[C][C]([C])[C];123.1165:[C]1[C][C][C][C]C([C])([C])[C]1;191.1796:[C]1[C][C][C]C([C][C][C])([C][C])C([C])([C])[C]1;309.2298:[C]1[C][C][C]2C([C][C]C(=[C][C][O])[C][O])([C][O])[C][C][C]2C([C])([C])[C]1;323.2268:[C]([C]C(=[C][C][O])[C][O])C1([C][O])[C]([C])[C]C(C([C])=O)([C]1[C])[C]([C])[C];339.2398:[C]([C])C([C])([C])C1([C][C]([C])C([C][C]C(=[C][C][O])[C][O])([C][O])[C]1)C([C])=O 366.277009696 CNP0094361 C22H38O4 57.07:[C4H8]+H+;67.0549:[C5H9-2H]+;69.0707:[C5H10-H]+;71.0857:[C5H10]+H+;81.0689:[C6H11-2H]+;85.1009:[C6H12]+H+;97.1012:[C7H14-H]+;109.0996:[C8H15-2H]+;123.1165:[C9H15]+;191.1796:[C14H24-H]+;309.2298:[C19H32O3]+H+;323.2268:[C19H32O4-H]+;339.2398:[C20H34O4]+H+ UHFFFAOYSA WISUTYKMYIPDLH 132.875666996078 57.07_72.4;67.0549_78.2;69.0707_78.2;71.0857_79.6;81.0689_72.4;85.1009_159.3;97.1012_159.3;109.0996_188.2;123.1165_131.8;191.1796_66.6;309.2298_62.3;323.2268_72.4;339.2398_88.3 13 45 1401 1401_CNP0094361 0.8280716244401134 0.6064307673445886 InChI=1S/C22H38O4/c1-16(11-8-12-22(5,6)26-19(4)23)9-7-10-17(2)13-20-14-18(3)15-21(24)25-20/h15-17,20H,7-14H2,1-6H3 696.0;1056.0;796.0;696.0;1256.0;1056.0;896.0;696.0;1256.0;796.0;1056.0;1056.0;1256.0;708.0;1408.0 2 57.07:[C]([C])([C])[C];67.0549:C([C])([C][C])=[C];69.0707:[C]([C])[C]([C])[C];71.0857:[C]([C])[C]([C])[C];79.0534:C([C])([C][C][C])=[C];81.0689:C([C])([C][C][C])=[C];85.1009:[C]([C][C])[C]([C])[C];95.086:[C]([C])[C]([C])[C][C][C];97.1012:[C]([C])[C]([C])[C][C][C];109.0996:[C]([C])[C][C][C]C([C])=[C];123.1165:[C]([C])([C])[C][C][C]C([C])=[C];191.1796:[C]([C][C][C]([C])[C][C][C]C([C])=[C])[C]([C])[C];309.2298:[C]([C][C][C]([C])[C][C]1[C]C([C])=[C]C(=O)O1)[C][C][C][C]C([C])([C])[O];323.2268:[C]([C][C][C]([C])[C][C]([C])OC([C])=O)[C][C][C][C]C([C])([C])OC([C])=O;339.2398:[C]([C][C][C][C][C]1[C]C([C])=[C]C(=O)O1)[C][C][C][C]C([C])([C])OC([C])=O 366.277009696 CNP0290053 C22H38O4 57.07:[C4H8]+H+;67.0549:[C5H7]+;69.0707:[C5H10-H]+;71.0857:[C5H10]+H+;79.0534:[C6H9-2H]+;81.0689:[C6H9]+;85.1009:[C6H12]+H+;95.086:[C7H13-2H]+;97.1012:[C7H14-H]+;109.0996:[C8H13]+;123.1165:[C9H15]+;191.1796:[C14H25-2H]+;309.2298:[C19H32O3]+H+;323.2268:[C19H32O4-H]+;339.2398:[C20H32O4+2H]+H+ UHFFFAOYSA SKZOHFSPGLBGJP 129.81019293399726 57.07_72.4;67.0549_78.2;69.0707_78.2;71.0857_79.6;79.0534_69.5;81.0689_72.4;85.1009_159.3;95.086_202.7;97.1012_159.3;109.0996_188.2;123.1165_131.8;191.1796_66.6;309.2298_62.3;323.2268_72.4;339.2398_88.3 15 45 1401 1401_CNP0290053 0.8187921017578849 0.5723433984841988 InChI=1S/C22H38O4/c1-13(23)22(26)10-7-16-15-6-8-19(2)11-14(24)5-9-20(19,3)18(15)17(25)12-21(16,22)4/h13-18,23-26H,5-12H2,1-4H3 1256.0;1492.0;1392.0;1492.0;1492.0;696.0;1592.0;1492.0;1392.0;1056.0;1056.0;696.0;1044.0 2 57.07:[C][C][C][C];67.0549:[C][C][C][C][C];69.0707:[C][C][C][C][C];71.0857:[C]([C])[C]([C])[C];81.0689:[C]([C])([C])[C]([C])[C];85.1009:[C]([C])([C])[C]([C])[C];95.086:[C]([C])[C]([C])[C]([C])[C];97.1012:[C]([C])[C]([C])[C]([C])[C];109.0996:[C]1[C][C][C][C]([C])[C]1[C];123.1165:[C]1[C][C][C]C([C])([C])[C]1[C];309.2298:[C]1[C][C]2[C]3[C][C]C([C]([C])[O])(C3([C])[C][C]([C]2C([C])([C])[C]1[C])[O])[O];323.2268:[C]1[C][C]2[C]3[C][C]C([C][O])(C3([C])[C][C]([C]2[C]([C])C1([C])[C][C][O])[O])[O];339.2398:[C]1[C][C]2[C]3[C][C]C([C]([C])[O])(C3([C])[C][C]([C]2[C]([C])C1([C])[C][C][O])[O])[O] 366.277009696 CNP0381827 C22H38O4 57.07:[C4H6+2H]+H+;67.0549:[C5H8-H]+;69.0707:[C5H8]+H+;71.0857:[C5H9+H]+H+;81.0689:[C6H10-H]+;85.1009:[C6H10+2H]+H+;95.086:[C7H12-H]+;97.1012:[C7H12]+H+;109.0996:[C8H12]+H+;123.1165:[C9H14]+H+;309.2298:[C19H32O3]+H+;323.2268:[C19H31O4]+;339.2398:[C20H34O4]+H+ UHFFFAOYSA ARRLRKWOVJPODD 122.5135843734603 57.07_72.4;67.0549_78.2;69.0707_78.2;71.0857_79.6;81.0689_72.4;85.1009_159.3;95.086_202.7;97.1012_159.3;109.0996_188.2;123.1165_131.8;309.2298_62.3;323.2268_72.4;339.2398_88.3 13 45 1401 1401_CNP0381827 0.779727650321229 0.5553400375845493 InChI=1S/C22H38O4/c1-15(13-20(24)26-6)7-9-17-16(14-25-5)8-10-18-21(2,3)19(23)11-12-22(17,18)4/h8,15,17-19,23H,7,9-14H2,1-6H3 696.0;1156.0;1520.0;796.0;696.0;1156.0;696.0;1144.0;696.0;796.0;1056.0 2 57.07:[C]([C])([C])[C];67.0549:[C]([C])[C]([C])[C];69.0707:[C][C][C]([C])[C];71.0857:[C][C][C]([C])[C];81.0689:[C][C][C][C]([C])[C];85.1009:[C]([C][C]([C])[C])[C];123.1165:[C]1[C][C]C([C])([C])[C][C]1[C];147.1161:[C]([C])[C]1C([C])([C])[C][C][C][C]1[C];309.2298:[C]([C][C]([C])[C]C(=O)O[C])[C]1C(=[C][C][C]([C]([C])[C])[C]1[C])[C]O[C];323.2268:[C]([C][C]([C])[C]C(=O)O[C])[C]1C(=[C][C][C]C1([C])[C][C][C][O])[C]O[C];339.2398:[C]([C][C]([C])[C]C(=O)O[C])[C]1C(=[C][C][C](C([C])([C])[C][O])[C]1[C])[C]O[C] 366.277009696 CNP0166452 C22H38O4 57.07:[C4H8]+H+;67.0549:[C5H8-H]+;69.0707:[C5H10-H]+;71.0857:[C5H10]+H+;81.0689:[C6H10-H]+;85.1009:[C6H11+H]+H+;123.1165:[C9H14]+H+;147.1161:[C11H17-2H]+;309.2298:[C19H32O3]+H+;323.2268:[C19H32O4-H]+;339.2398:[C20H34O4]+H+ UHFFFAOYSA STFTTZAROIHWSM 118.87391159007775 57.07_72.4;67.0549_78.2;69.0707_78.2;71.0857_79.6;81.0689_72.4;85.1009_159.3;123.1165_131.8;147.1161_69.5;309.2298_62.3;323.2268_72.4;339.2398_88.3 11 45 1401 1401_CNP0166452 0.7958222307670849 0.4971660271572928 InChI=1S/C22H38O4/c23-18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19-26-21-22(25)20-24/h9,11,17,19,22-25H,1-8,10,12,14,16,18,20-21H2 696.0;796.0;696.0;696.0;696.0;796.0;696.0;696.0;796.0;696.0;708.0;796.0;796.0;808.0;708.0;696.0;448.0 2 57.07:[C]([C])[C][C];67.0549:[C]([C])[C][C]=[C];69.0707:[C]([C])[C][C]=[C];71.0857:[C]([C])[C][C][C];79.0534:[C]([C])[C]=[C]C#[C];81.0689:[C]([C])[C][C][C]=[C];85.1009:[C]([C])[C][C][C][C];93.0693:[C]([C])[C][C]=[C]C#[C];95.086:[C][C][C][C][C][C]=[C];97.1012:[C]([C])[C][C][C][C][C];105.0701:[C]([C])[C]=[C]C#C[C]=[C];109.0996:[C]([C][C][C][C][C]=[C])[C];123.1165:[C]([C][C][C][C][C]=[C])[C][C];131.0839:[C]([C])[C][C][C]=[C]C#C[C]=[C];147.1161:[C][C][C][C][C][C]=[C]C#C[C]=[C];191.1796:[C]([C][C][C][C][C]=[C]C#[C])[C][C][C][C][C];309.2298:[C]([C][C][C][C][C]=[C]C#C[C]=[C]O[C][C]([C][O])[O])[C][C][C][C][C] 366.277009696 CNP0429237 C22H38O4 57.07:[C4H8]+H+;67.0549:[C5H8-H]+;69.0707:[C5H8]+H+;71.0857:[C5H10]+H+;79.0534:[C6H6]+H+;81.0689:[C6H10-H]+;85.1009:[C6H12]+H+;93.0693:[C7H8]+H+;95.086:[C7H12-H]+;97.1012:[C7H13]+;105.0701:[C8H8]+H+;109.0996:[C8H14-H]+;123.1165:[C9H16-H]+;131.0839:[C10H12-H]+;147.1161:[C11H14]+H+;191.1796:[C14H22]+H+;309.2298:[C19H31O3+H]+H+ UHFFFAOYSA GQNYHDQHDLGAMC 106.4214109520032 57.07_72.4;67.0549_78.2;69.0707_78.2;71.0857_79.6;79.0534_69.5;81.0689_72.4;85.1009_159.3;93.0693_86.9;95.086_202.7;97.1012_159.3;105.0701_68.0;109.0996_188.2;123.1165_131.8;131.0839_76.7;147.1161_69.5;191.1796_66.6;309.2298_62.3 17 45 1401 1401_CNP0429237 0.7666929232866568 0.4959318392306909 InChI=1S/C22H38O4/c1-15(2)8-7-9-22(26)19(6)11-16(3)10-17(4)18(5)12-20(24)13-21(25)14-23/h7,9-10,18-26H,1,4,8,11-14H2,2-3,5-6H3 448.0;696.0;612.0;896.0;796.0;348.0;896.0;896.0;708.0;696.0;896.0;696.0;696.0;808.0 2 57.07:C(=[C])([C])[C];67.0549:[C]([C]=[C])[C]=[C];69.0707:[C]([C])C(=[C])[C];71.0857:[C](=[C])[C]([C])[C];79.0534:C([C])(=[C][C]=[C])[C];81.0689:[C]([C]=[C])C(=[C])[C];85.1009:C([C])(=[C])[C][C][C];93.0693:[C]([C]=[C][C])C(=[C])[C];95.086:[C]([C])=[C]C(=[C])[C][C];97.1012:[C]([C])=[C]C(=[C])[C][C];109.0996:[C]([C])=[C]C(=[C])[C]([C])[C];123.1165:C([C])(=[C]C(=[C])[C]([C])[C])[C];309.2298:[C][C]=[C][C]([C]([C])[C]C([C])=[C]C(=[C])[C]([C])[C][C]([C][C]([C])[O])[O])[O];339.2398:[C]([C]=[C][C]([C]([C])[C][C]=[C]C(=[C])[C]([C])[C][C]([C][C]([C][O])[O])[O])[O])[C]=[C] 366.277009696 CNP0428574 C22H38O4 57.07:[C4H7+H]+H+;67.0549:[C5H6]+H+;69.0707:[C5H8]+H+;71.0857:[C5H8+2H]+H+;79.0534:[C6H8-H]+;81.0689:[C6H9]+;85.1009:[C6H10+2H]+H+;93.0693:[C7H8]+H+;95.086:[C7H10]+H+;97.1012:[C7H10+2H]+H+;109.0996:[C8H12]+H+;123.1165:[C9H14]+H+;309.2298:[C19H31O3+H]+H+;339.2398:[C20H32O4+2H]+H+ UHFFFAOYSA DZALAFQCFRQMCW 106.15722552227884 57.07_72.4;67.0549_78.2;69.0707_78.2;71.0857_79.6;79.0534_69.5;81.0689_72.4;85.1009_159.3;93.0693_86.9;95.086_202.7;97.1012_159.3;109.0996_188.2;123.1165_131.8;309.2298_62.3;339.2398_88.3 14 45 1401 1401_CNP0428574 0.7666785671999349 1.0 InChI=1S/C28H52O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22(29)18-23(30)19-24(31)20-25(32)21-27-26(33)16-17-28(34)35-27/h16-17,22-27,29-33H,2-15,18-21H2,1H3 348.0;808.0;796.0;1072.0;708.0;1056.0;708.0;796.0;696.0;908.0;448.0 2 71.0859:[C]([C])[C][C][C];87.0447:[C]([C])([C][C][O])[O];113.0599:[C]=[C][C]([C][C][C][O])[O];225.072:[C]1=[C][C]([C]([C][C]([C][C]([C][C])[O])[O])OC1=O)[O];302.1441:[C]1=[C][C]([C]([C][C]([C][C]([C][C]([C][C]([C])[O])[O])[O])[O])OC1=O)[O];399.276:[C]([C])[C][C][C][C][C][C][C][C][C][C]([C][C]([C][C]([C][C]1[C]([C]=[C]C(=O)O1)[O])[O])[O])[O];445.3726:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C]([C][C]([C][C]([C][C]([C][C][C]([C])[O])[O])[O])[O])[O];446.3758:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C]([C][C]([C][C]([C][C]([C][C]([C][O])[O])[O])[O])[O])[O];447.3797:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C]([C][C]([C][C]([C][C]([C][C]([C][O])[O])[O])[O])[O])[O];469.3506:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C]([C][C]([C][C]([C][C]([C][C]OC([C]=[C])=O)[O])[O])[O])[O];474.364:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C]([C][C]([C][C]([C][C]([C][C]([C][O])O[C]=O)[O])[O])[O])[O] 500.371304004 CNP0293883 C28H52O7 71.0859:[C5H11]+;87.0447:[C4H8O2-H]+;113.0599:[C6H9O2]+;225.072:[C11H15O5-2H]+;302.1441:[C14H23O7-H]+;399.276:[C22H37O6+H]+H+;445.3726:[C26H51O5+H]+H+;446.3758:[C25H50O6]+;447.3797:[C25H50O6]+H+;469.3506:[C27H50O6-H]+;474.364:[C26H50O7]+ UHFFFAOYSA CVJWXRNBYKUGQI 556.9440757585303 71.0859_266.4;87.0447_299.7;113.0599_233.1;225.072_260.8;302.1441_327.5;399.276_283.1;445.3726_999.0;446.3758_338.6;447.3797_249.8;469.3506_299.7;474.364_272.0 11 26 1402 1402_CNP0293883 1.0 0.998954494043718 InChI=1S/C28H52O7/c1-2-3-4-5-6-7-8-9-10-12-15-18-22-19-16-13-11-14-17-20-24(29)33-21-23-25(30)26(31)27(32)28(34-22)35-23/h22-23,25-28,30-32H,2-21H2,1H3 348.0;696.0;1256.0;796.0;1244.0;1056.0;1244.0;1144.0;1056.0;808.0;1628.0;808.0;796.0;796.0 2 71.0859:[C]([C])[C][C][C];87.0447:[C]([C])C(=O)O[C];95.0857:[C]([C])[C][C][C][C][C];113.0599:[C]([C])[C][C]C(=O)O[C];225.1111:[C]1[C][C][C][C]C(=O)O[C][C]O[C]O[C][C][C]1;297.235:[C]([C])[C][C][C][C][C][C][C]([C][C][C][C][C][C][C]C(=O)O[C])[O];301.142:[C]([C])[C][C][C][C][C]O[C]1[C]([C]([C]([C]([C]O[C]=O)O1)[O])[O])[O];302.1441:[C]([C])[C][C][C][C][C]O[C]1[C]([C]([C]([C]([C]O[C]=O)O1)[O])[O])[O];325.2674:[C]([C])[C][C][C][C][C][C][C][C][C]([C][C][C][C][C][C][C]C(=O)O[C])[O];399.276:[C]([C])[C][C][C][C][C][C]1[C][C][C][C][C][C][C]C(=O)O[C][C]2[C][C]([C]([C](O1)O2)[O])[O];445.3726:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C]([C][C][C][C][C][C])O[C][C]([C]([C]([C][C][O])[O])[O])[O];446.3758:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C]([C][C][C][C][C])O[C]1[C]([C]([C]([C]([C][O])O1)[O])[O])[O];469.3506:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C]1[C][C][C][C][C][C][C]C(=O)O[C][C]O[C]([C]([C][O])[O])O1;474.364:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C]([C][C][C])O[C]1[C]([C]([C]([C]([C]OC([C][C])=O)O1)[O])[O])[O] 500.3713040039999 CNP0123262 C28H52O7 71.0859:[C5H11]+;87.0447:[C4H6O2]+H+;95.0857:[C7H13-2H]+;113.0599:[C6H10O2-H]+;225.1111:[C12H19O4-2H]+;297.235:[C18H33O3]+;301.142:[C14H23O7-2H]+;302.1441:[C14H23O7-H]+;325.2674:[C20H37O3]+;399.276:[C22H37O6+H]+H+;445.3726:[C26H50O5+2H]+H+;446.3758:[C25H48O6+H]+H+;469.3506:[C27H50O6-H]+;474.364:[C26H48O7+H]+H+ UHFFFAOYSA BBLCAGBOMSPACR 556.3617874100088 71.0859_266.4;87.0447_299.7;95.0857_721.5;113.0599_233.1;225.1111_610.5;297.235_266.4;301.142_555.0;302.1441_327.5;325.2674_299.7;399.276_283.1;445.3726_999.0;446.3758_338.6;469.3506_299.7;474.364_272.0 14 26 1402 1402_CNP0123262 0.9818176612790291 0.9548082941403726 InChI=1S/C28H52O7/c1-2-3-4-5-6-7-8-9-12-15-18-22-19-16-13-10-11-14-17-20-24(29)33-21-23-25(30)26(31)27(32)28(34-22)35-23/h22-23,25-28,30-32H,2-21H2,1H3 348.0;696.0;1256.0;796.0;1056.0;1244.0;1144.0;1056.0;808.0;1628.0;808.0;796.0;796.0 2 71.0859:[C]([C])[C][C][C];87.0447:[C]([C])C(=O)O[C];95.0857:[C]([C])[C][C][C][C][C];113.0599:[C]([C])[C][C]C(=O)O[C];297.235:[C]([C])[C][C][C][C][C][C]([C][C][C][C][C][C][C][C]C(=O)O[C])[O];301.142:[C]([C])[C][C][C][C][C]O[C]1[C]([C]([C]([C]([C]O[C]=O)O1)[O])[O])[O];302.1441:[C]([C])[C][C][C][C][C]O[C]1[C]([C]([C]([C]([C]O[C]=O)O1)[O])[O])[O];325.2674:[C]([C])[C][C][C][C][C][C][C][C]([C][C][C][C][C][C][C][C]C(=O)O[C])[O];399.276:[C]([C])[C][C][C][C][C]1[C][C][C][C][C][C][C][C]C(=O)O[C][C]2[C][C]([C]([C](O1)O2)[O])[O];445.3726:[C]([C])[C][C][C][C][C][C][C][C][C][C][C]([C][C][C][C][C][C][C])O[C][C]([C]([C]([C][C][O])[O])[O])[O];446.3758:[C]([C])[C][C][C][C][C][C][C][C][C][C][C]([C][C][C][C][C][C])O[C]1[C]([C]([C]([C]([C][O])O1)[O])[O])[O];469.3506:[C]([C])[C][C][C][C][C][C][C][C][C][C][C]1[C][C][C][C][C][C][C][C]C(=O)O[C][C]O[C]([C]([C][O])[O])O1;474.364:[C]([C])[C][C][C][C][C][C][C][C][C][C][C]([C][C])O[C]1[C]([C]([C]([C]([C]OC([C][C][C][C])=O)O1)[O])[O])[O] 500.3713040039999 CNP0124633 C28H52O7 71.0859:[C5H11]+;87.0447:[C4H6O2]+H+;95.0857:[C7H13-2H]+;113.0599:[C6H10O2-H]+;297.235:[C18H33O3]+;301.142:[C14H23O7-2H]+;302.1441:[C14H23O7-H]+;325.2674:[C20H37O3]+;399.276:[C22H37O6+H]+H+;445.3726:[C26H50O5+2H]+H+;446.3758:[C25H48O6+H]+H+;469.3506:[C27H50O6-H]+;474.364:[C26H48O7+H]+H+ UHFFFAOYSA AROGNMGIFRZTHK 531.7748229065887 71.0859_266.4;87.0447_299.7;95.0857_721.5;113.0599_233.1;297.235_266.4;301.142_555.0;302.1441_327.5;325.2674_299.7;399.276_283.1;445.3726_999.0;446.3758_338.6;469.3506_299.7;474.364_272.0 13 26 1402 1402_CNP0124633 0.9537322067251971 0.9548082941403726 InChI=1S/C28H52O7/c1-2-3-4-5-6-7-9-12-15-18-22-19-16-13-10-8-11-14-17-20-24(29)33-21-23-25(30)26(31)27(32)28(34-22)35-23/h22-23,25-28,30-32H,2-21H2,1H3 348.0;696.0;1256.0;796.0;1056.0;1244.0;1144.0;1056.0;808.0;1628.0;808.0;796.0;796.0 2 71.0859:[C]([C])[C][C][C];87.0447:[C]([C])C(=O)O[C];95.0857:[C]([C])[C][C][C][C][C];113.0599:[C]([C])[C][C]C(=O)O[C];297.235:[C]([C])[C][C][C][C][C]([C][C][C][C][C][C][C][C][C]C(=O)O[C])[O];301.142:[C]([C])[C][C][C][C][C]O[C]1[C]([C]([C]([C]([C]O[C]=O)O1)[O])[O])[O];302.1441:[C]([C])[C][C][C][C][C]O[C]1[C]([C]([C]([C]([C]O[C]=O)O1)[O])[O])[O];325.2674:[C]([C])[C][C][C][C][C][C][C]([C][C][C][C][C][C][C][C][C]C(=O)O[C])[O];399.276:[C]([C])[C][C][C][C]1[C][C][C][C][C][C][C][C][C]C(=O)O[C][C]2[C][C]([C]([C](O1)O2)[O])[O];445.3726:[C]([C])[C][C][C][C][C][C][C][C][C][C]([C][C][C][C][C][C][C][C])O[C][C]([C]([C]([C][C][O])[O])[O])[O];446.3758:[C]([C])[C][C][C][C][C][C][C][C][C][C]([C][C][C][C][C][C][C])O[C]1[C]([C]([C]([C]([C][O])O1)[O])[O])[O];469.3506:[C]([C])[C][C][C][C][C][C][C][C][C][C]1[C][C][C][C][C][C][C][C][C]C(=O)O[C][C]O[C]([C]([C][O])[O])O1;474.364:[C]([C])[C][C][C][C][C][C][C][C][C][C]([C][C][C][C])O[C]1[C]([C]([C]([C]([C]OC([C][C][C])=O)O1)[O])[O])[O] 500.3713040039999 CNP0265697 C28H52O7 71.0859:[C5H11]+;87.0447:[C4H6O2]+H+;95.0857:[C7H13-2H]+;113.0599:[C6H10O2-H]+;297.235:[C18H33O3]+;301.142:[C14H23O7-2H]+;302.1441:[C14H23O7-H]+;325.2674:[C20H37O3]+;399.276:[C22H37O6+H]+H+;445.3726:[C26H50O5+2H]+H+;446.3758:[C25H48O6+H]+H+;469.3506:[C27H50O6-H]+;474.364:[C26H48O7+H]+H+ UHFFFAOYSA BMXOGZXPEJQXNB 531.7748229065887 71.0859_266.4;87.0447_299.7;95.0857_721.5;113.0599_233.1;297.235_266.4;301.142_555.0;302.1441_327.5;325.2674_299.7;399.276_283.1;445.3726_999.0;446.3758_338.6;469.3506_299.7;474.364_272.0 13 26 1402 1402_CNP0265697 0.9537322067251971 0.8606600209472954 InChI=1S/C28H52O7/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23(30)17-24(31)18-26(34-22(2)29)21-27-19-25(32)20-28(33)35-27/h23-27,30-32H,3-21H2,1-2H3 348.0;808.0;696.0;1651.0;1256.0;808.0;796.0;1244.0;908.0;796.0;448.0 2 71.0859:[C]([C])[C][C][C];87.0447:C([C])(=O)O[C][C];113.0599:[C]1[C][C]([C])OC([C]1)=O;225.072:C([C])(=O)O[C]([C][C])[C][C]1[C][C]([C]C(=O)O1)[O];301.142:[C]([C])[C]([C][C]([C][C]([C][C]1[C][C]([C]C(=O)O1)[O])O[C]=O)[O])[O];302.1441:C([C])(=O)O[C]([C][C]([C][C]([C])[O])[O])[C][C]1[C][C]([C]C(=O)O1)[O];399.276:[C]([C])[C][C][C][C][C][C][C][C][C][C]([C][C]([C][C]([C][C]1[C][C]([C]C(=O)O1)[O])[O])[O])[O];445.3726:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C]([C][C]([C][C]([C][C]([C][C][O])[O])O[C][C])[O])[O];446.3758:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C]([C][C]([C][C]([C][C]([C][C][O])[O])OC([C])=O)[O])[O];469.3506:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C]([C][C]([C][C]([C][C]([C])OC([C])=O)OC([C])=O)[O])[O];474.364:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C]([C][C]([C][C]([C][C]OC([C][C][O])=O)OC([C])=O)[O])[O] 500.3713040039999 CNP0317223 C28H52O7 71.0859:[C5H11]+;87.0447:[C4H6O2]+H+;113.0599:[C6H7O2+H]+H+;225.072:[C11H15O5-2H]+;301.142:[C14H22O7-H]+;302.1441:[C14H23O7-H]+;399.276:[C22H40O6-H]+;445.3726:[C26H50O5+2H]+H+;446.3758:[C25H47O6+2H]+H+;469.3506:[C27H50O6-H]+;474.364:[C26H47O7+2H]+H+ UHFFFAOYSA RDGZXVIPYWJQBR 479.3394999088088 71.0859_266.4;87.0447_299.7;113.0599_233.1;225.072_260.8;301.142_555.0;302.1441_327.5;399.276_283.1;445.3726_999.0;446.3758_338.6;469.3506_299.7;474.364_272.0 11 26 1402 1402_CNP0317223 0.8934339031937583 0.7142394563404506 InChI=1S/C35H48O2/c1-24(2)25(3)14-15-27(5)32-20-21-33-28(13-10-22-35(32,33)6)17-18-30-23-31(19-16-26(30)4)37-34(36)29-11-8-7-9-12-29/h7-9,11-12,14-15,17-18,24-25,27,31-33H,4,10,13,16,19-23H2,1-3,5-6H3 348.0;1144.0;1172.0;1044.0;1144.0;960.0;808.0;708.0;1455.0;1191.0;1091.0;1555.0;696.0 2 71.0859:[C]([C])([C])[C][C];87.0447:[C]([C])([C])O[C]=O;91.0544:[C]1[C]C(=[C])[C][C][C]1;95.0857:[C](=[C])[C]([C])[C][C][C];113.0599:[C]([C][C]=[C])[C]O[C]=O;135.1161:[C]1[C][C]C2([C])[C][C][C][C]2[C]1;297.235:[C]1[C][C]C2([C])[C]([C][C][C]2C1=[C][C]=C3[C][C]([C][C]C3=[C])[O])[C][C];325.2674:[C]1[C][C]C2([C])[C]([C][C][C]2C1=[C][C]=C3[C][C]([C][C]C3=[C])[O])[C]([C])[C]=[C];399.276:[c]1[c][c][c]c([c]1)[C]O[C]2[C][C]C(=[C])C(=[C][C]=C3[C][C][C]C4([C])[C]([C][C][C]34)[C]([C])[C])[C]2;409.351:[C]1[C][C]C2([C])[C]([C][C][C]2C1=[C][C]=C3[C][C]([C][C]C3=[C])O[C])[C]([C])[C]=[C][C]([C])[C]([C])[C];469.3506:[c]1[c][c][c]c([c]1)[C]O[C]2[C][C]C(=[C])C(=[C][C]=C3[C][C][C]C4([C])[C]([C][C][C]34)[C]([C])[C]=[C][C]([C])[C][C])[C]2;473.3661:[c]1[c][c][c]c([c]1)[C]O[C]2[C][C][C]C(=[C][C]=C3[C][C][C]C4([C])[C]([C][C][C]34)[C]([C])[C]=[C][C]([C])[C]([C])[C])[C]2;474.364:[c]1[c][c][c]c([c]1)C(=O)O[C]([C][C])[C][C]=[C][C]=C2[C][C][C]C3([C])[C]([C][C][C]23)[C]([C])[C]=[C][C]([C])[C]([C])[C] 500.365430776 CNP0196002 C35H48O2 71.0859:[C5H11]+;87.0447:[C4H5O2+H]+H+;91.0544:[C7H9-2H]+;95.0857:[C7H11]+;113.0599:[C6H7O2+H]+H+;135.1161:[C10H15]+;297.235:[C21H30O-H]+;325.2674:[C23H32O]+H+;399.276:[C29H36O-H]+;409.351:[C29H43O+H]+H+;469.3506:[C34H45O]+;473.3661:[C34H46O+2H]+H+;474.364:[C33H46O2]+ UHFFFAOYSA KMLGUJAUQXJXMS 397.7914338818074 71.0859_266.4;87.0447_299.7;91.0544_338.6;95.0857_721.5;113.0599_233.1;135.1161_255.3;297.235_266.4;325.2674_299.7;399.276_283.1;409.351_272.0;469.3506_299.7;473.3661_377.4;474.364_272.0 13 26 1402 1402_CNP0196002 0.8355585533120944 0.702503902469525 InChI=1S/C35H48O2/c1-23(2)24(3)12-13-25(4)30-16-17-31-29-15-14-27-22-28(37-33(36)26-10-8-7-9-11-26)18-20-34(27,5)32(29)19-21-35(30,31)6/h7-11,17,23,25,27-28,30H,3,12-16,18-22H2,1-2,4-6H3 448.0;1144.0;1203.0;1044.0;2020.0;1044.0;808.0;808.0;1291.0;1191.0;1091.0;1555.0;796.0 2 71.0859:[C]([C])([C])[C]=[C];87.0447:[C]([C])([C])O[C]=O;91.0544:[c]1[c][c][c]c([c]1)[C];95.0857:[C]([C][C]=[C])[C]([C])[C];113.0599:[C][C][C]([C])OC([c])=O;135.1161:[C]=1[C][C]([C]([C])[C])C([C])([C])[C]1;297.235:[C]1[C][C]2[C][C]([C][C]C2([C])C=3[C][C]C4([C])[C]([C][C]=C4C13)[C][C])[O];325.2674:[C]([C])[C]([C])[C]1[C][C]=C2C=3[C][C][C]4[C][C]([C][C]C4([C])C3[C][C]C12[C])[O];399.276:[c]1[c][c][c]c([c]1)[C]O[C]2[C][C]C3([C])[C]([C][C]C=4C5=[C][C][C]([C]([C])[C])C5([C])[C][C]C43)[C]2;409.351:[C]([C]C(=[C])[C]([C])[C])[C]([C])[C]1[C][C]=C2C=3[C][C][C]4[C][C]([C][C]C4([C])C3[C][C]C12[C])O[C];469.3506:[c]1[c][c][c]c([c]1)[C]O[C]2[C][C]C3([C])[C]([C][C]C=4C5=[C][C][C]([C]([C])[C][C]C(=[C])[C][C])C5([C])[C][C]C43)[C]2;473.3661:[c]1[c][c][c]c([c]1)[C]O[C]2[C][C]C3([C])[C]([C][C]C=4C5=[C][C][C]([C]([C])[C][C][C][C]([C])[C])C5([C])[C][C]C43)[C]2;474.364:[c]1[c][c][c]c([c]1)C(=O)O[C]2[C][C]C([C])([C][C]2)C=3[C][C]C4([C])[C]([C][C]=C4[C]3)[C]([C])[C][C]C(=[C])[C]([C])[C] 500.365430776 CNP0149716 C35H48O2 71.0859:[C5H9+H]+H+;87.0447:[C4H5O2+H]+H+;91.0544:[C7H5+H]+H+;95.0857:[C7H11]+;113.0599:[C6H7O2+H]+H+;135.1161:[C10H15]+;297.235:[C21H30O-H]+;325.2674:[C23H34O-H]+;399.276:[C29H37O-2H]+;409.351:[C29H43O+H]+H+;469.3506:[C34H45O]+;473.3661:[C34H46O+2H]+H+;474.364:[C33H44O2+H]+H+ UHFFFAOYSA HPXYMZWUYXLHHA 391.2553866776503 71.0859_266.4;87.0447_299.7;91.0544_338.6;95.0857_721.5;113.0599_233.1;135.1161_255.3;297.235_266.4;325.2674_299.7;399.276_283.1;409.351_272.0;469.3506_299.7;473.3661_377.4;474.364_272.0 13 26 1402 1402_CNP0149716 0.8314535863850816 0.7004512833882555 InChI=1S/C35H48O2/c1-23(2)24(3)12-13-25(4)30-16-17-31-29-15-14-27-22-28(37-33(36)26-10-8-7-9-11-26)18-20-34(27,5)32(29)19-21-35(30,31)6/h7-15,23-25,28,30-32H,16-22H2,1-6H3 348.0;1144.0;1203.0;1044.0;2020.0;1044.0;808.0;708.0;1455.0;1191.0;1091.0;1639.0;796.0 2 71.0859:[C]([C])([C])[C][C];87.0447:[C]([C])([C])O[C]=O;91.0544:[c]1[c][c][c]c([c]1)[C];95.0857:[C](=[C])[C]([C])[C][C][C];113.0599:[C][C][C]([C])OC([c])=O;135.1161:[C](=[C])[C]([C])[C]1[C][C][C][C]1[C];297.235:[C]=1[C]=C2[C][C]([C][C]C2([C])[C]3[C][C]C4([C])[C]([C][C][C]4C13)[C][C])[O];325.2674:[C](=[C])[C]([C])[C]1[C][C][C]2C3=[C][C]=C4[C][C]([C][C]C4([C])[C]3[C][C]C12[C])[O];399.276:[c]1[c][c][c]c([c]1)[C]O[C]2[C][C]C3([C])C(=[C][C]=C4[C]5[C][C][C]([C]([C])[C])C5([C])[C][C][C]43)[C]2;409.351:[C](=[C][C]([C])[C]([C])[C])[C]([C])[C]1[C][C][C]2C3=[C][C]=C4[C][C]([C][C]C4([C])[C]3[C][C]C12[C])O[C];469.3506:[c]1[c][c][c]c([c]1)[C]O[C]2[C][C]C3([C])C(=[C][C]=C4[C]5[C][C][C]([C]([C])[C]=[C][C]([C])[C][C])C5([C])[C][C][C]43)[C]2;473.3661:[c]1[c][c][c]c([c]1)[C]O[C]2[C][C]C3([C])C(=[C][C]=C4[C]([C])C([C])([C][C][C]43)[C][C]([C])[C]=[C][C]([C])[C]([C])[C])[C]2;474.364:[c]1[c][c][c]c([c]1)C(=O)O[C][C]C2=[C][C]=C3[C]4[C][C][C]([C]([C])[C]=[C][C]([C])[C]([C])[C])C4([C])[C][C][C]3[C]2[C] 500.365430776 CNP0117726 C35H48O2 71.0859:[C5H11]+;87.0447:[C4H5O2+H]+H+;91.0544:[C7H5+H]+H+;95.0857:[C7H11]+;113.0599:[C6H7O2+H]+H+;135.1161:[C10H15]+;297.235:[C21H30O-H]+;325.2674:[C23H32O]+H+;399.276:[C29H36O-H]+;409.351:[C29H43O+H]+H+;469.3506:[C34H45O]+;473.3661:[C34H46O+2H]+H+;474.364:[C33H44O2+H]+H+ UHFFFAOYSA KTEAPQRLLFTRGZ 390.1121926405483 71.0859_266.4;87.0447_299.7;91.0544_338.6;95.0857_721.5;113.0599_233.1;135.1161_255.3;297.235_266.4;325.2674_299.7;399.276_283.1;409.351_272.0;469.3506_299.7;473.3661_377.4;474.364_272.0 13 26 1402 1402_CNP0117726 0.8291629097994512 0.7004512833882555 InChI=1S/C35H48O2/c1-23(2)24(3)12-13-25(4)30-16-17-31-29-15-14-27-22-28(37-33(36)26-10-8-7-9-11-26)18-20-34(27,5)32(29)19-21-35(30,31)6/h7-14,23-25,28,30-31H,15-22H2,1-6H3 348.0;1144.0;1203.0;1044.0;2020.0;1044.0;808.0;708.0;1455.0;1191.0;1091.0;1639.0;796.0 2 71.0859:[C]([C])([C])[C][C];87.0447:[C]([C])([C])O[C]=O;91.0544:[c]1[c][c][c]c([c]1)[C];95.0857:[C](=[C])[C]([C])[C][C][C];113.0599:[C][C][C]([C])OC([c])=O;135.1161:[C](=[C])[C]([C])[C]1[C][C][C][C]1[C];297.235:[C]1[C]=C2[C][C]([C][C]C2([C])C=3[C][C]C4([C])[C]([C][C][C]4C13)[C][C])[O];325.2674:[C](=[C])[C]([C])[C]1[C][C][C]2C=3[C][C]=C4[C][C]([C][C]C4([C])C3[C][C]C12[C])[O];399.276:[c]1[c][c][c]c([c]1)[C]O[C]2[C][C]C3([C])C(=[C][C]C=4[C]5[C][C][C]([C]([C])[C])C5([C])[C][C]C43)[C]2;409.351:[C](=[C][C]([C])[C]([C])[C])[C]([C])[C]1[C][C][C]2C=3[C][C]=C4[C][C]([C][C]C4([C])C3[C][C]C12[C])O[C];469.3506:[c]1[c][c][c]c([c]1)[C]O[C]2[C][C]C3([C])C(=[C][C]C=4[C]5[C][C][C]([C]([C])[C]=[C][C]([C])[C][C])C5([C])[C][C]C43)[C]2;473.3661:[c]1[c][c][c]c([c]1)[C]O[C]2[C][C]C([C])(C(=[C])[C]2)C=3[C][C]C4([C])[C]([C][C][C]4[C]3)[C]([C])[C]=[C][C]([C])[C]([C])[C];474.364:[c]1[c][c][c]c([c]1)C(=O)O[C][C]C2=[C][C]C=3[C]4[C][C][C]([C]([C])[C]=[C][C]([C])[C]([C])[C])C4([C])[C][C]C3[C]2[C] 500.365430776 CNP0258177 C35H48O2 71.0859:[C5H11]+;87.0447:[C4H5O2+H]+H+;91.0544:[C7H5+H]+H+;95.0857:[C7H11]+;113.0599:[C6H7O2+H]+H+;135.1161:[C10H15]+;297.235:[C21H30O-H]+;325.2674:[C23H32O]+H+;399.276:[C29H36O-H]+;409.351:[C29H43O+H]+H+;469.3506:[C34H45O]+;473.3661:[C34H46O+2H]+H+;474.364:[C33H44O2+H]+H+ UHFFFAOYSA SWRIWWOVDKDHCO 390.1121926405483 71.0859_266.4;87.0447_299.7;91.0544_338.6;95.0857_721.5;113.0599_233.1;135.1161_255.3;297.235_266.4;325.2674_299.7;399.276_283.1;409.351_272.0;469.3506_299.7;473.3661_377.4;474.364_272.0 13 26 1402 1402_CNP0258177 0.8334786013154414 0.5740675734512871 InChI=1S/C35H48O2/c1-23(2)24(3)12-13-25(4)30-16-17-31-29-15-14-27-22-28(37-33(36)26-10-8-7-9-11-26)18-20-34(27,5)32(29)19-21-35(30,31)6/h7-13,15,25,27-28,30-32H,14,16-22H2,1-6H3 448.0;1191.0;1144.0;1203.0;348.0;2020.0;796.0;1091.0;1639.0;796.0;808.0 2 71.0859:C([C])([C])=[C][C];87.0447:[C]([C])([C])O[C]=O;91.0544:[c]1[c][c][c]c([c]1)[C];95.0857:[C]=[C]C([C])=C([C])[C];113.0599:[C][C][C]([C])OC([c])=O;135.1161:[C](=[C]C([C])=C([C])[C])[C]([C])[C];325.2674:[C](=[C])[C]([C])[C]1[C][C][C]2C3=[C][C][C]4[C][C]([C][C]C4([C])[C]3[C][C]C12[C])[O];409.351:[C](=[C]C([C])=C([C])[C])[C]([C])[C]1[C][C][C]2C3=[C][C][C]4[C][C]([C][C]C4([C])[C]3[C][C]C12[C])O[C];469.3506:[c]1[c][c][c]c([c]1)[C]O[C]2[C][C]C3([C])[C]([C][C]=C4[C]5[C][C][C]([C]([C])[C]=[C]C([C])=[C][C])C5([C])[C][C][C]43)[C]2;473.3661:[c]1[c][c][c]c([c]1)[C]O[C]2[C][C]C([C])([C][C]2)[C]3[C][C]C4([C])[C]([C][C][C]4C3=[C])[C]([C])[C]=[C]C([C])=C([C])[C];474.364:[c]1[c][c][c]c([c]1)C(=O)O[C][C][C]2[C][C]=C3[C]4[C][C][C]([C]([C])[C]=[C]C([C])=C([C])[C])C4([C])[C][C][C]3[C]2[C] 500.365430776 CNP0320339 C35H48O2 71.0859:[C5H9+H]+H+;87.0447:[C4H5O2+H]+H+;91.0544:[C7H5+H]+H+;95.0857:[C7H11]+;113.0599:[C6H7O2+H]+H+;135.1161:[C10H16-H]+;325.2674:[C23H34O-H]+;409.351:[C29H43O+H]+H+;469.3506:[C34H45O]+;473.3661:[C34H46O+2H]+H+;474.364:[C33H44O2+H]+H+ UHFFFAOYSA IXJKLTNBNXPJHP 319.7235341187693 71.0859_266.4;87.0447_299.7;91.0544_338.6;95.0857_721.5;113.0599_233.1;135.1161_255.3;325.2674_299.7;409.351_272.0;469.3506_299.7;473.3661_377.4;474.364_272.0 11 26 1402 1402_CNP0320339 0.7511541994042841 1.0 InChI=1S/C29H52O4/c1-17(2)19(10-13-30)7-6-18(3)23-16-26(33)27-21-15-25(32)24-14-20(31)8-11-28(24,4)22(21)9-12-29(23,27)5/h17-27,30-33H,6-16H2,1-5H3 448.0;696.0;1056.0;908.0;1044.0;348.0 2 94.0664:[C]1[C][C][C][C][C]1[C];95.0852:[C][C][C]([C])[C]([C])[C];165.1271:[C]1[C][C][C]([C])[C]2[C]([C][C]C12[C])[O];433.3651:[C]([C][C]([C])[C]1[C][C]([C]2[C]3[C][C]([C]4[C][C]([C][C]C4([C])[C]3[C][C]C12[C])[O])[O])[O])[C]([C])[C]([C])[C];434.3695:[C]([C][C]([C])[C]1[C][C]([C]2[C]3[C][C]([C]4[C][C]([C][C]C4([C])[C]3[C][C]C12[C])[O])[O])[O])[C]([C])[C]([C])[C];435.3732:[C]([C][C]([C])[C]1[C][C]([C]2[C]3[C][C]([C]([C])C([C])([C][C])[C]3[C][C]C12[C])[O])[O])[C]([C][C][O])[C]([C])[C] 464.386560144 CNP0300073 C29H52O4 94.0664:[C7H9]+H+;95.0852:[C7H13-2H]+;165.1271:[C11H17O]+;433.3651:[C28H48O3]+H+;434.3695:[C28H48O3+H]+H+;435.3732:[C28H50O3]+H+ UHFFFAOYSA BKDLTBPGTMXGMR 370.33190794806126 94.0664_77.3;95.0852_101.5;165.1271_64.5;433.3651_999.0;434.3695_273.9;435.3732_79.0 6 21 1918 1918_CNP0300073 1.0 0.8040499010460955 InChI=1S/C29H52O4/c1-16(8-9-17(2)27(3,4)5)19-10-11-20-18-14-22(30)24-26(33)25(32)23(31)15-29(24,7)21(18)12-13-28(19,20)6/h16-26,30-33H,8-15H2,1-7H3 696.0;696.0;1144.0;1044.0;1492.0;1044.0;1044.0;796.0;796.0 2 94.0664:[C]1[C][C]C([C])([C])[C]1;95.0852:[C]1[C][C]C([C])([C])[C]1;133.0861:[C]([C][C][C])([C]([C][O])[O])[O];135.1162:[C]1[C][C]C2([C])[C][C][C][C][C]12;219.2146:[C]([C][C]([C])[C]1[C][C][C]2[C][C][C][C]C12[C])[C][C];227.1309:[C]1[C][C]([C]2[C]([C]([C]([C]C2([C])[C]1[C])[O])[O])[O])[O];433.3651:[C]([C][C]([C])[C]1[C][C][C]2[C]([C])[C]([C][C]C12[C])C3([C])[C][C]([C]([C]([C]3)[O])[O])[O])[C]([C])C([C])([C])[C];434.3695:[C]([C][C]([C])[C]1[C][C][C]2[C]([C])[C]([C][C]C12[C])C3([C])[C][C]([C]([C]([C]3)[O])[O])[O])[C]([C])C([C])([C])[C];435.3732:[C]([C][C]([C])[C]1[C][C][C]2[C]([C])[C]([C][C]C12[C])C3([C])[C][C]([C]([C]([C]3)[O])[O])[O])[C]([C])C([C])([C])[C] 464.38656014399993 CNP0432134 C29H52O4 94.0664:[C7H11-H]+;95.0852:[C7H11]+;133.0861:[C6H11O3+H]+H+;135.1162:[C10H15]+;219.2146:[C16H27]+;227.1309:[C12H20O4-H]+;433.3651:[C28H50O3-H]+;434.3695:[C28H50O3]+;435.3732:[C28H50O3]+H+ UHFFFAOYSA NVQPWUVLWFUODC 297.7653339398504 94.0664_77.3;95.0852_101.5;133.0861_72.5;135.1162_82.2;219.2146_66.1;227.1309_66.1;433.3651_999.0;434.3695_273.9;435.3732_79.0 9 21 1918 1918_CNP0432134 0.954070377898915 0.7835079081362201 InChI=1S/C29H52O4/c1-16(25(32)26(33)17(2)27(3,4)5)20-10-11-21-19-9-8-18-14-23(30)24(31)15-29(18,7)22(19)12-13-28(20,21)6/h16-26,30-33H,8-15H2,1-7H3 696.0;696.0;908.0;808.0;1044.0;1056.0;1144.0;796.0 2 94.0664:[C]([C])([C])C([C])([C])[C];95.0852:[C]([C])([C])C([C])([C])[C];135.1162:[C]1[C][C]C2([C])[C][C][C][C][C]12;165.1271:[C]1[C][C]2[C][C][C]([C]C2([C])[C][C]1)[O];219.2146:[C]1[C][C]([C])[C]([C])[C]2[C][C]C3([C])[C][C][C][C]3[C]12;433.3651:[C]1[C][C]([C])C([C])([C][C][O])[C]2[C][C]C3([C])[C]([C][C][C]3[C]12)[C]([C])[C]([C]([C]([C])C([C])([C])[C])[O])[O];434.3695:[C]1[C][C]([C])C([C])([C][C][O])[C]2[C][C]C3([C])[C]([C][C][C]3[C]12)[C]([C])[C]([C]([C]([C])C([C])([C])[C])[O])[O];435.3732:[C]1[C][C]([C])C([C])([C][C][O])[C]2[C][C]C3([C])[C]([C][C][C]3[C]12)[C]([C])[C]([C]([C]([C])C([C])([C])[C])[O])[O] 464.38656014399993 CNP0017819 C29H52O4 94.0664:[C7H12-2H]+;95.0852:[C7H12-H]+;135.1162:[C10H15]+;165.1271:[C11H16O]+H+;219.2146:[C16H25+H]+H+;433.3651:[C28H50O3-H]+;434.3695:[C28H50O3]+;435.3732:[C28H50O3]+H+ UHFFFAOYSA WQVLVSDCDNJTIU 290.15797851248067 94.0664_77.3;95.0852_101.5;135.1162_82.2;165.1271_64.5;219.2146_66.1;433.3651_999.0;434.3695_273.9;435.3732_79.0 8 21 1918 1918_CNP0017819 0.9403820787341737 1.0 InChI=1S/C29H50O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25-28(31)26(30)24-27(33-2)29(25)32/h24,31H,3-23H2,1-2H3 348.0;796.0;1044.0;1144.0;908.0;348.0;808.0 2 85.1007:[C]([C])[C][C][C][C];111.083:[C]([C])[C][C][C][C]=[C][O];166.0895:[C]([C])[C][C][C][C][C][C]=C([C]=O)[O];206.0571:[C]([C])[C][C][C]C1=C(C([C]=C(C1=O)[O])=O)[O];251.1295:[C]([C])[C][C][C][C][C]C1=C(C([C]=C(C1=O)O[C])=O)[O];386.2964:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]C1=C(C([C]=[C]C1=O)=O)[O];433.3655:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]C(=[C][O])C(C(=[C])O[C])=O 462.37091008 CNP0107063 C29H50O4 85.1007:[C6H13]+;111.083:[C7H11O]+;166.0895:[C10H15O2-H]+;206.0571:[C11H12O4-2H]+;251.1295:[C14H19O4]+;386.2964:[C25H39O3-H]+;433.3655:[C28H50O3-H]+ UHFFFAOYSA VQOOTGXXVONQEH 251.66681050594397 85.1007_235.1;111.083_287.9;166.0895_246.8;206.0571_252.7;251.1295_258.6;386.2964_387.8;433.3655_505.4 7 19 1930 1930_CNP0107063 0.7028848784617671 0.9761920275558634 InChI=1S/C29H50O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25-23-26(32-2)24-27(30)28(25)29(31)33-3/h23-24,30H,4-22H2,1-3H3 348.0;920.0;1572.0;796.0;908.0;348.0;808.0 2 85.1007:[C]([C])[C][C][C][C];111.083:[C]([C])[C][c][c][c]O[C];166.0895:[C]([C])[C]c1[c]c([c]c([c]1)[O])O[C];206.0571:[C]([C])[C]c1[c]c([c]c(c1C(=O)O[C])[O])[O];251.1295:[C]([C])[C][C][C]c1[c]c([c]c(c1C(=O)O[C])[O])O[C];386.2964:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]c1[c][c][c]c(c1C(=O)O[C])[O];433.3655:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]c1[c]c([c][c]c1C(=O)O[C])[O] 462.37091008 CNP0075630 C29H50O4 85.1007:[C6H13]+;111.083:[C7H10O]+H+;166.0895:[C10H12O2+H]+H+;206.0571:[C11H12O4-2H]+;251.1295:[C14H19O4]+;386.2964:[C25H39O3-H]+;433.3655:[C28H46O3+2H]+H+ UHFFFAOYSA QSKCHEKGVVGVPN 245.6751340163147 85.1007_235.1;111.083_287.9;166.0895_246.8;206.0571_252.7;251.1295_258.6;386.2964_387.8;433.3655_505.4 7 19 1930 1930_CNP0075630 0.5894623489018685 0.9355730012317924 InChI=1S/C29H50O4/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-17-27(7)18-19-29(33-27)26(31)24(6)23(5)25(30)28(29,8)32/h20-22,32H,9-19H2,1-8H3 348.0;796.0;1044.0;1044.0;348.0;808.0 2 85.1007:[C]([C][C])[C]([C])[C];111.083:[C]([C])C1([C])[C][C][C]O1;166.0895:[C]1[C][C]([C])O[C]1C(C([C])=[C][C])=O;251.1295:[C]1[C]C([C])([C])OC12C(C([C])=C([C])C(C2([C])[O])=O)=O;386.2964:[C]([C])[C]([C])[C][C][C][C]([C])[C][C][C]C1([C])[C][C]C2(C(C([C])=C([C])C([C]2[C])=O)=O)O1;433.3655:[C]([C][C][C]([C])[C][C][C][C]([C])[C][C][C]C1([C])[C][C]C(C(C([C])=[C][C])=O)([C]([C])[O])O1)[C]([C])[C] 462.37091007999993 CNP0325139 C29H50O4 85.1007:[C6H13]+;111.083:[C7H11O]+;166.0895:[C10H13O2]+H+;251.1295:[C14H19O4]+;386.2964:[C25H39O3-H]+;433.3655:[C28H50O3-H]+ UHFFFAOYSA XSELOQGXDYVVCH 235.45267321547877 85.1007_235.1;111.083_287.9;166.0895_246.8;251.1295_258.6;386.2964_387.8;433.3655_505.4 6 19 1930 1930_CNP0325139 0.6655105427684346 0.9355730012317924 InChI=1S/C29H50O4/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-17-27(8)18-19-28(33-27)26(31)23(5)24(6)29(28,32)25(7)30/h20-22,32H,9-19H2,1-8H3 348.0;796.0;1044.0;1044.0;348.0;808.0 2 85.1007:[C]([C][C])[C]([C])[C];111.083:[C]([C])C1([C])[C][C][C]O1;166.0895:[C]1[C][C]([C])O[C]1C(C([C])=[C][C])=O;251.1295:[C]1[C]C([C])([C])OC12C(C([C])=C([C])C2(C([C])=O)[O])=O;386.2964:[C]([C])[C]([C])[C][C][C][C]([C])[C][C][C]C1([C])[C][C]C2(C(C([C])=C([C])[C]2C([C])=O)=O)O1;433.3655:[C]([C][C][C]([C])[C][C][C][C]([C])[C][C][C]C1([C])[C][C][C](C(C([C])=[C][C])(C([C])=O)[O])O1)[C]([C])[C] 462.37091008 CNP0373307 C29H50O4 85.1007:[C6H13]+;111.083:[C7H11O]+;166.0895:[C10H13O2]+H+;251.1295:[C14H19O4]+;386.2964:[C25H39O3-H]+;433.3655:[C28H50O3-H]+ UHFFFAOYSA NFNYYDIZCJKCQK 235.45267321547877 85.1007_235.1;111.083_287.9;166.0895_246.8;251.1295_258.6;386.2964_387.8;433.3655_505.4 6 19 1930 1930_CNP0373307 0.6535453799079596 0.926811231819443 InChI=1S/C29H50O4/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-17-27(8)18-19-28(32)26(31)23(5)24(6)29(28,33-27)25(7)30/h20-22,32H,9-19H2,1-8H3 348.0;796.0;1256.0;1551.0;348.0;808.0 2 85.1007:[C]([C][C])[C]([C])[C];111.083:[C]([C][C][C]([C])[O])[C][C];166.0895:C1([C])=C([C])[C]([C][C])C([C])(C1=O)[O];251.1295:[C]1[C]C([C])([C])OC2(C([C])=C([C])C(C12[O])=O)C([C])=O;386.2964:[C]([C])[C]([C])[C][C][C][C]([C])[C][C][C]C1([C])[C][C][C]2C(C([C])=C([C])C2(C([C])=O)O1)=O;433.3655:[C]([C][C][C]([C])[C][C][C][C]([C])[C][C][C]C1([C])[C][C][C](C(C([C])=[C][C])(C([C])=O)O1)[O])[C]([C])[C] 462.37091007999993 CNP0168977 C29H50O4 85.1007:[C6H13]+;111.083:[C7H13O-2H]+;166.0895:[C10H12O2+H]+H+;251.1295:[C14H19O4]+;386.2964:[C25H39O3-H]+;433.3655:[C28H50O3-H]+ UHFFFAOYSA XJXVHMRPDRDXEA 233.24762665308424 85.1007_235.1;111.083_287.9;166.0895_246.8;251.1295_258.6;386.2964_387.8;433.3655_505.4 6 19 1930 1930_CNP0168977 0.6450637999478585 0.926811231819443 InChI=1S/C29H50O4/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-17-27(7)18-19-29(32)26(31)24(6)23(5)25(30)28(29,8)33-27/h20-22,32H,9-19H2,1-8H3 348.0;796.0;1256.0;1551.0;348.0;808.0 2 85.1007:[C]([C][C])[C]([C])[C];111.083:[C]([C][C][C]([C])[O])[C][C];166.0895:C1([C])=C([C])C(C([C])([C]([C])[C]1)[O])=O;251.1295:[C]1[C]C([C])([C])OC2([C])C(C([C])=C([C])C(C12[O])=O)=O;386.2964:[C]([C])[C]([C])[C][C][C][C]([C])[C][C][C]C1([C])[C][C][C]2C(C([C])=C([C])C(C2([C])O1)=O)=O;433.3655:[C]([C][C][C]([C])[C][C][C][C]([C])[C][C][C]C1([C])[C][C]C(C(C([C])=[C][C])=O)([C]([C])O1)[O])[C]([C])[C] 462.37091008 CNP0279765 C29H50O4 85.1007:[C6H13]+;111.083:[C7H13O-2H]+;166.0895:[C10H12O2+H]+H+;251.1295:[C14H19O4]+;386.2964:[C25H39O3-H]+;433.3655:[C28H50O3-H]+ UHFFFAOYSA JZABJHMRFZWEEO 233.24762665308424 85.1007_235.1;111.083_287.9;166.0895_246.8;251.1295_258.6;386.2964_387.8;433.3655_505.4 6 19 1930 1930_CNP0279765 0.6570735505816747 0.8869292051318493 InChI=1S/C29H50O4/c1-18(2)8-7-9-19(3)23-10-11-24-22-16-26(33-20(4)30)29(32)17-21(31)12-15-28(29,6)25(22)13-14-27(23,24)5/h18-19,21-26,31-32H,7-17H2,1-6H3 348.0;696.0;1056.0;1592.0;1244.0;808.0 2 85.1007:[C]([C][C])[C]([C])[C];111.083:[C]1[C][C][C][C]([C]1[C])[O];166.0895:[C]1[C][C]([C][C](C1([C])[C][C][C])[O])[O];251.1295:[C][C][C]1[C][C][C](C2([C][C]([C][C]C12[C])[O])[O])O[C]=O;386.2964:[C]([C])[C]([C])[C]1[C][C][C]2[C]3[C][C](C4([C][C][C][C]C4([C])[C]3[C][C]C12[C])[O])OC([C])=O;433.3655:[C]([C][C][C]([C])[C]1[C][C][C]2[C]3[C][C](C([C])(C([C])([C][C])[C]3[C][C]C12[C])[O])OC([C])=O)[C]([C])[C] 462.37091007999993 CNP0253769 C29H50O4 85.1007:[C6H13]+;111.083:[C7H10O]+H+;166.0895:[C10H16O2-2H]+;251.1295:[C14H21O4-2H]+;386.2964:[C25H39O3-H]+;433.3655:[C28H48O3]+H+ UHFFFAOYSA ZAEXAXAPTAFPCD 223.21064420010455 85.1007_235.1;111.083_287.9;166.0895_246.8;251.1295_258.6;386.2964_387.8;433.3655_505.4 6 19 1930 1930_CNP0253769 0.7389955574375696 0.8869292051318493 InChI=1S/C29H50O4/c1-18(2)8-7-9-19(3)23-10-11-24-22-16-26(31)29(32)17-21(33-20(4)30)12-15-28(29,6)25(22)13-14-27(23,24)5/h18-19,21-26,31-32H,7-17H2,1-6H3 348.0;696.0;1056.0;1592.0;1244.0;808.0 2 85.1007:[C]([C][C])[C]([C])[C];111.083:[C]1[C][C][C][C]([C]1[C])[O];166.0895:[C]([C])C1([C])[C][C][C][C](C1([C])[O])[O];251.1295:[C][C][C]1[C][C][C](C2([C][C]([C][C]C12[C])O[C]=O)[O])[O];386.2964:[C]([C])[C]([C])[C]1[C][C][C]2[C]3[C][C]C4([C][C]([C][C]C4([C])[C]3[C][C]C12[C])OC([C])=O)[O];433.3655:[C]([C][C][C]([C])[C]1[C][C][C]2[C]([C])[C]([C][C]C12[C])C3([C])[C][C][C]([C][C]3[O])OC([C])=O)[C]([C])[C] 462.37091007999993 CNP0254833 C29H50O4 85.1007:[C6H13]+;111.083:[C7H11O]+;166.0895:[C10H16O2-2H]+;251.1295:[C14H21O4-2H]+;386.2964:[C25H39O3-H]+;433.3655:[C28H48O3]+H+ UHFFFAOYSA VOKRVQWGBJYQCH 223.21064420010455 85.1007_235.1;111.083_287.9;166.0895_246.8;251.1295_258.6;386.2964_387.8;433.3655_505.4 6 19 1930 1930_CNP0254833 0.7426472451878884 0.8351380609737382 InChI=1S/C29H50O4/c1-25(2)21-18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-24-33-29(32)26-22-20-23-27(30)28(26)31/h20,22-23,25,30-31H,3-19,21,24H2,1-2H3 348.0;1191.0;1572.0;348.0;808.0 2 85.1007:[C]([C])[C][C]([C])[C];166.0895:[C]([C])[C][C][C][C]OC([c][c][c])=O;251.1295:[C]([C])[C][C][C][C][C]OC(c1[c][c][c]c(c1[O])[O])=O;386.2964:[C]([C][C][C][C][C][C][C][C][C][C]OC(c1[c][c][c][c]c1[O])=O)[C][C][C][C][C][C][C];433.3655:[C]([C][C][C][C][C][C][C][C][C][C]O[C]c1[c][c][c]c(c1[O])[O])[C][C][C][C][C][C][C][C][C][C] 462.37091007999993 CNP0313514 C29H50O4 85.1007:[C6H13]+;166.0895:[C10H14O2]+;251.1295:[C14H19O4]+;386.2964:[C25H39O3-H]+;433.3655:[C28H47O3+H]+H+ UHFFFAOYSA XHAJOICBJURAOT 210.17653213737924 85.1007_235.1;166.0895_246.8;251.1295_258.6;386.2964_387.8;433.3655_505.4 5 19 1930 1930_CNP0313514 0.6099839229496574 0.8351380609737382 InChI=1S/C29H50O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-33-29(32)26-23-22-24-27(30)28(26)31/h22-24,30-31H,2-21,25H2,1H3 348.0;1191.0;1572.0;348.0;808.0 2 85.1007:[C]([C])[C][C][C][C];166.0895:[C]([C])[C][C][C][C]OC([c][c][c])=O;251.1295:[C]([C])[C][C][C][C][C]OC(c1[c][c][c]c(c1[O])[O])=O;386.2964:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]OC(c1[c][c][c][c]c1[O])=O;433.3655:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]O[C]c1[c][c][c]c(c1[O])[O] 462.37091007999993 CNP0328282 C29H50O4 85.1007:[C6H13]+;166.0895:[C10H14O2]+;251.1295:[C14H19O4]+;386.2964:[C25H39O3-H]+;433.3655:[C28H47O3+H]+H+ UHFFFAOYSA ZYHQORYZNVHDNT 210.17653213737924 85.1007_235.1;166.0895_246.8;251.1295_258.6;386.2964_387.8;433.3655_505.4 5 19 1930 1930_CNP0328282 0.6099839229496574 0.8139011017417175 InChI=1S/C29H50O4/c1-18(2)8-7-9-19(3)22-12-15-29(32)24-17-26(33-20(4)30)25-16-21(31)10-13-27(25,5)23(24)11-14-28(22,29)6/h18-19,21-26,31-32H,7-17H2,1-6H3 348.0;696.0;796.0;1056.0;808.0 2 85.1007:[C]([C][C])[C]([C])[C];111.083:[C]1[C][C]([C][C][C]1[C])[O];166.0895:[C]1[C][C][C][C]([C]OC([C])=O)[C]1[C];386.2964:[C]([C])[C]([C])[C]1[C][C]C2([C]3[C][C]([C]4[C][C][C][C]C4([C])[C]3[C][C]C12[C])OC([C])=O)[O];433.3655:[C]([C][C][C]([C])[C]1[C][C]C2([C]3[C][C]([C]([C])C([C])([C][C])[C]3[C][C]C12[C])OC([C])=O)[O])[C]([C])[C] 462.37091007999993 CNP0165872 C29H50O4 85.1007:[C6H13]+;111.083:[C7H12O-H]+;166.0895:[C10H14O2]+;386.2964:[C25H39O3-H]+;433.3655:[C28H48O3]+H+ UHFFFAOYSA LGXBJXQQHGNJEP 204.8318943426118 85.1007_235.1;111.083_287.9;166.0895_246.8;386.2964_387.8;433.3655_505.4 5 19 1930 1930_CNP0165872 0.7106813845495868 0.8071702817820958 InChI=1S/C29H50O4/c1-16(25(32)26(33)17(2)27(3,4)5)20-10-11-21-19-9-8-18-14-23(30)24(31)15-29(18,7)22(19)12-13-28(20,21)6/h16,18-26,30-33H,2,8-15H2,1,3-7H3 448.0;696.0;1056.0;1144.0;808.0 2 85.1007:[C](=[C])C([C])([C])[C];111.083:[C]1[C][C][C]([C][C]1[C])[O];166.0895:[C]1[C][C]2[C][C]([C]([C][C]2[C][C]1)[O])[O];386.2964:[C]1[C][C]2[C][C][C]([C]C2([C])[C]3[C][C]C4([C])[C]([C][C][C]4[C]13)[C]([C])[C]([C]([C]=[C])[O])[O])[O];433.3655:[C]1[C][C]([C])C([C])([C][C][O])[C]2[C][C]C3([C])[C]([C][C][C]3[C]12)[C]([C])[C]([C](C(=[C])C([C])([C])[C])[O])[O] 462.37091007999993 CNP0360065 C29H50O4 85.1007:[C6H11+H]+H+;111.083:[C7H10O]+H+;166.0895:[C10H15O2-H]+;386.2964:[C25H39O3-H]+;433.3655:[C28H48O3]+H+ UHFFFAOYSA LCHQVKGTAJHVHI 203.13797035128408 85.1007_235.1;111.083_287.9;166.0895_246.8;386.2964_387.8;433.3655_505.4 5 19 1930 1930_CNP0360065 0.9248971834435252 0.7926459974443487 InChI=1S/C29H50O4/c1-20(8-5-15-28(2,3)33)24-13-14-25-22(9-6-16-29(24,25)4)12-11-21-18-26(31)23(10-7-17-30)27(32)19-21/h11-12,20,23-27,30-33H,5-10,13-19H2,1-4H3 696.0;808.0;1592.0;808.0;896.0 2 85.1007:[C][C][C][C]([C])[C];111.083:[C]([C]=C([C])[C][C][O])=[C];166.0895:[C]([C][C])[C]1[C]([C]C(=[C])[C][C]1[O])[O];386.2964:[C]([C][C]C([C])([C])[O])[C][C]1[C][C][C]2C([C][C][C]C12[C])=[C][C]=C3[C][C]([C][C]([C]3)[O])[O];433.3655:[C]([C][C]C([C])([C])[O])[C]([C])[C]1[C][C][C]2C([C][C][C]C12[C])=[C][C]=C([C])[C][C]([C][C][C][C][O])[O] 462.37091007999993 CNP0150807 C29H50O4 85.1007:[C6H11+H]+H+;111.083:[C7H8O+2H]+H+;166.0895:[C10H15O2-H]+;386.2964:[C25H40O3-2H]+;433.3655:[C28H48O3]+H+ UHFFFAOYSA OETBDAZRINTQAP 199.48269003712184 85.1007_235.1;111.083_287.9;166.0895_246.8;386.2964_387.8;433.3655_505.4 5 19 1930 1930_CNP0150807 0.7999382997075594 0.7903809247962796 InChI=1S/C29H50O4/c1-16(19(4)18(3)15-30)11-17(2)23-14-26(33)27-21-13-25(32)24-12-20(31)7-9-28(24,5)22(21)8-10-29(23,27)6/h11,17-27,30-33H,7-10,12-15H2,1-6H3 696.0;1160.0;796.0;1144.0;896.0 2 85.1007:[C]([C])[C]([C])[C][C];111.083:[C]1[C][C]([C][C][C]1[C])[O];166.0895:[C]1[C][C]([C][C]2[C]([C][C][C][C]12)[O])[O];386.2964:[C]1[C][C]([C][C]2[C]([C][C]3[C]([C][C]C4([C])[C]([C][C]([C]34)[O])[C]([C])[C]=[C][C][C])C12[C])[O])[O];433.3655:[C]([C])C1([C])[C]2[C][C]C3([C])[C]([C][C]([C]3[C]2[C][C]([C]1[C])[O])[O])[C]([C])[C]=C([C])[C]([C])[C]([C])[C][O] 462.37091007999993 CNP0252723 C29H50O4 85.1007:[C6H10+2H]+H+;111.083:[C7H12O-H]+;166.0895:[C10H15O2-H]+;386.2964:[C25H40O3-2H]+;433.3655:[C28H48O3]+H+ UHFFFAOYSA GEUZMMXOSWUBAU 198.91264642821804 85.1007_235.1;111.083_287.9;166.0895_246.8;386.2964_387.8;433.3655_505.4 5 19 1930 1930_CNP0252723 1.0 0.7861520320086135 InChI=1S/C29H50O4/c1-25(2)21-13-17-29(7)22(27(21,5)15-14-23(25)31)10-8-19-18(12-16-28(19,29)6)20(30)9-11-24(32)26(3,4)33/h18-19,21-24,31-33H,8-17H2,1-7H3 696.0;1256.0;1144.0;1144.0;896.0 2 85.1007:[C][C][C][C]([C])[C];111.083:[C]1[C][C]([C][C]1[C])[C]=O;166.0895:[C]([C]C([C]1[C][C][C]([C])[C]1)=O)[C][O];386.2964:[C]1[C][C]2[C]([C][C]C2([C])C3([C])[C][C][C]4[C]([C])[C]([C][C]C4([C])[C]13)[O])C([C][C][C][O])=O;433.3655:[C]1[C][C]2[C]([C][C]C2([C])C3([C])[C][C][C]([C]([C])[C])C([C])([C][C])[C]13)C([C][C][C](C([C])([C])[O])[O])=O 462.37091007999993 CNP0128810 C29H50O4 85.1007:[C6H10+2H]+H+;111.083:[C7H9O+H]+H+;166.0895:[C10H15O2-H]+;386.2964:[C25H40O3-2H]+;433.3655:[C28H48O3]+H+ UHFFFAOYSA LZXKXOYBMPNALZ 197.8483744683745 85.1007_235.1;111.083_287.9;166.0895_246.8;386.2964_387.8;433.3655_505.4 5 19 1930 1930_CNP0128810 0.7784270729395603 0.785364885790739 InChI=1S/C29H50O4/c1-24(2)19-12-14-26(5)20(18(19)8-11-22(24)30)9-10-21-27(26,6)16-17-29(21,32)28(7)15-13-23(33-28)25(3,4)31/h18-23,30-32H,8-17H2,1-7H3 696.0;1256.0;1044.0;1256.0;896.0 2 85.1007:[C]([C])[C][C]([C])[C];111.083:[C]1[C][C]([C])[C]([C])[C]1[O];166.0895:[C]1[C][C]([C]([C])[C])OC1([C])[C]([C])[O];386.2964:[C]1[C][C]2[C]3[C][C][C]([C]([C])[C]3[C][C]C2([C])C4([C])[C][C]C([C]14)(C5([C])[C][C][C]O5)[O])[O];433.3655:[C]1[C][C]2[C]([C][C])[C]([C][C]C2([C])C3([C])[C][C]C([C]13)(C4([C])[C][C][C](C([C])([C])[O])O4)[O])[C]([C])[C] 462.37091007999993 CNP0075409 C29H50O4 85.1007:[C6H10+2H]+H+;111.083:[C7H11O]+;166.0895:[C10H16O2-2H]+;386.2964:[C25H40O3-2H]+;433.3655:[C28H48O3]+H+ UHFFFAOYSA UBPJPQXVJDASSJ 197.65027589032024 85.1007_235.1;111.083_287.9;166.0895_246.8;386.2964_387.8;433.3655_505.4 5 19 1930 1930_CNP0075409 0.7333825599127025 0.7666277678155745 InChI=1S/C29H50O4/c1-18(2)19(3)7-8-20(4)23-9-10-24-22-15-26(32)29(33-6)16-21(31)11-14-28(29,17-30)25(22)12-13-27(23,24)5/h18,20-26,30-32H,3,7-17H2,1-2,4-6H3 448.0;696.0;1492.0;796.0 2 85.1007:[C]([C])([C])C(=[C])[C];111.083:[C][C][C][C]([C][C])[C][O];386.2964:[C]([C][C]=[C])[C]([C])[C]1[C][C][C]2[C]3[C][C](C4([C][C]([C][C][C]4[C]3[C][C]C12[C])[O])O[C])[O];433.3655:[C]([C]C(=[C])[C]([C])[C])[C]([C])[C]1[C][C][C]2[C]3[C][C](C([C])(C([C][C])([C][O])[C]3[C][C]C12[C])O[C])[O] 462.37091008 CNP0311375 C29H50O4 85.1007:[C6H11+H]+H+;111.083:[C7H12O-H]+;386.2964:[C25H39O3-H]+;433.3655:[C28H48O3]+H+ UHFFFAOYSA SQYCEWLSBTZIBV 192.934765171437 85.1007_235.1;111.083_287.9;386.2964_387.8;433.3655_505.4 4 19 1930 1930_CNP0311375 0.8690515464736889 0.7099814455449154 InChI=1S/C29H50O4/c1-25(2)12-8-9-20(33-25)17-10-14-28(6)23(17)18(30)15-21-27(5)13-11-22(32)26(3,4)24(27)19(31)16-29(21,28)7/h17-24,30-32H,8-16H2,1-7H3 696.0;708.0;1044.0;1268.0 2 85.1007:[C][C][C][C]([C])[C];111.083:[C]1[C][C][C]([C])O[C]1[C];386.2964:[C]([C])[C]([C]1[C][C]C2([C])[C]1[C][C][C]3C4([C])[C][C][C](C([C])([C])[C]4[C]([C]C32[C])[O])[O])[O];433.3655:[C]1[C][C]C([C])([C])O[C]1[C]2[C][C]C([C])([C]2)C3([C])[C][C]([C]4C([C])([C])[C]([C][C]C4([C])[C]3[C])[O])[O] 462.37091007999993 CNP0147055 C29H50O4 85.1007:[C6H12]+H+;111.083:[C7H11O]+;386.2964:[C25H40O3-2H]+;433.3655:[C28H48O3]+H+ UHFFFAOYSA VIXIMKLMEZTTTC 178.67876591868838 85.1007_235.1;111.083_287.9;386.2964_387.8;433.3655_505.4 4 19 1930 1930_CNP0147055 0.7207762001463682 0.7002118390784875 InChI=1S/C29H50O4/c1-20(12-9-16-28(7,32)17-11-15-27(5,6)31)13-10-18-29(8)19-14-24-23(4)25(30)21(2)22(3)26(24)33-29/h20,30-32H,9-19H2,1-8H3 1168.0;696.0;1224.0;808.0;896.0 2 85.1007:[C]([C][C])[C]([C])[C];111.083:c([C])([c][C])c([c][C])[O];166.0895:c1([C])c([C])c(c([C])c([C])c1[O])[O];386.2964:[C]([C][C]C([C])([C][C][C])[O])[C][C][C][C]C1([C])[C][C]c2c([C])c(c([C])c([C])c2O1)[O];433.3655:[C]([C][C]C([C])([C][C][C]C([C])([C])[O])[O])[C][C][C][C][C]([C])[C][C]c1c([C])c(c([C])c([C])[c]1)[O] 462.37091007999993 CNP0018343 C29H50O4 85.1007:[C6H12]+H+;111.083:[C7H10O]+H+;166.0895:[C10H12O2+H]+H+;386.2964:[C25H40O3-2H]+;433.3655:[C28H47O3+H]+H+ UHFFFAOYSA YHNAVOZOZMSWJG 176.22008021938422 85.1007_235.1;111.083_287.9;166.0895_246.8;386.2964_387.8;433.3655_505.4 5 19 1930 1930_CNP0018343 0.49783150828463296 0.6970904168745836 InChI=1S/C25H46N6O2/c1-2-3-4-5-6-7-8-9-10-11-15-20-22(21-16-14-18-31(21)25(28)30-20)23(32)33-19-13-12-17-29-24(26)27/h20H,2-19H2,1H3,(H2,28,30)(H4,26,27,29) 348.0;1015.0;917.0;908.0;1001.0;853.0 2 85.1007:[C]([C])[C][C][C][C];111.083:[C]1[C][C]N([C]1)C(=[N])[N];166.0895:[C]1[C][C]N2C1=C([C][N]C2=[N])[C]=O;251.1295:[C]([C][C][N]C(=[N])[N])[C]OC(C=1[C][N]C(=[N])[N][C]1)=O;288.1356:[C]([C][C][N][C]=[N])[C]OC(C=1[C]([C])[N]C(=[N])N2[C][C][C]C12)=O;433.3655:[C]([C])[C][C][C][C][C][C][C][C][C][C][C]C(=C1[C][C][C]N1[C]=[N])C(=O)O[C][C][C][C][N][C]=[N] 462.368224712 CNP0427567 C25H46N6O2 85.1007:[C6H13]+;111.083:[C5H8N3]+H+;166.0895:[C8H9N3O+2H]+H+;251.1295:[C10H15N6O2]+;288.1356:[C14H20N5O2-2H]+;433.3655:[C25H43N4O2+H]+H+ UHFFFAOYSA BNADJDRUXPUHRQ 175.43452184908531 85.1007_235.1;111.083_287.9;166.0895_246.8;251.1295_258.6;288.1356_329.1;433.3655_505.4 6 19 1930 1930_CNP0427567 0.553688927970545 0.644615321645873 InChI=1S/C29H50O4/c1-25(2)24-33-29(32)28(31)19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-26-20-22-27(30)23-21-26/h20-23,25,28,30-31H,3-19,24H2,1-2H3 1191.0;696.0;1672.0;920.0 2 85.1007:[C]([C])[C][C][C][C];111.083:[C]([C])[C][c][c][c][c][O];386.2964:[C]([C][C][C][C][C][C][C][C][C][C](C(=O)[O])[O])[C][C][C][C][C][C][C]c1[c][c][c][c][c]1;433.3655:[C]([C][C][C][C][C][C][C][C][C][C]([C]O[C][C][C])[O])[C][C][C][C][C][C][C]c1[c][c]c([c][c]1)[O] 462.37091007999993 CNP0255940 C29H50O4 85.1007:[C6H12]+H+;111.083:[C7H9O+H]+H+;386.2964:[C25H40O3-2H]+;433.3655:[C28H47O3+H]+H+ UHFFFAOYSA ZJXPRPNQMHPANP 162.22828200188002 85.1007_235.1;111.083_287.9;386.2964_387.8;433.3655_505.4 4 19 1930 1930_CNP0255940 0.5229063264599628 0.6428072393610159 InChI=1S/C32H47NO/c1-23-11-17-32-24(2)19-29(14-6-7-15-29)31(20-27(23)32)22-33-21-30(33)16-12-25(9-8-18-34)26(30)10-4-5-13-28(31,32)3/h24-26,34H,6-22H2,1-3H3/p+1 1213.0;1256.0;1449.0;896.0 2 85.1007:[C]([C][C])[C][C][C];111.083:[C]([C][C][O])[C][C][C][C];386.2964:C1#C[C][C]2[C][C][C]C32[C][N+]3[C]C45[C]C6=[C][C][C]C6([C]([C])[C]C74[C][C][C][C]7)C5([C])[C]1;433.3655:C1#C[C][C]2[C]([C][C][C])[C][C][C]2[N+][C]C34[C]C5=C([C])[C][C]C5([C]([C])[C]C63[C][C][C][C]6)C4([C])[C]1 462.37304157609 CNP0288174 C32H48NO+ 85.1007:[C6H10+2H]+H+;111.083:[C7H12O-H]+;386.2964:[C28H38N-2H]+;433.3655:[C31H44N+2H]+H+ UHFFFAOYSA RIOJFLRCACMDKA 161.77324770011774 85.1007_235.1;111.083_287.9;386.2964_387.8;433.3655_505.4 4 19 1930 1930_CNP0288174 0.5022801958995833 0.5931513923371329 InChI=1S/C29H50O4/c1-7-19(17(2)3)9-8-18(4)21-10-11-22-24-23(13-14-27(21,22)5)28(6)15-12-20(30)16-29(28,33)26(32)25(24)31/h17-22,25-26,30-33H,7-16H2,1-6H3 348.0;696.0;1156.0;1392.0;1592.0 2 85.1007:[C]([C])[C][C]([C])[C];111.083:[C]1[C][C][C][C]([C]1[C])[O];166.0895:[C]1[C][C]=C([C]([C])[C]1[C])[C]([C][O])[O];251.1295:[C][C]C1=C([C])[C]([C](C2([C][C]([C][C]C12[C])[O])[O])[O])[O];433.3655:[C]([C])[C]([C][C][C]([C])[C]1[C][C][C]2C3=C([C][C]C12[C])C([C])([C][C])C([C])([C]([C]3[O])[O])[O])[C]([C])[C] 462.37091007999993 CNP0110912 C29H50O4 85.1007:[C6H13]+;111.083:[C7H9O+H]+H+;166.0895:[C10H14O2]+;251.1295:[C14H21O4-2H]+;433.3655:[C28H48O3]+H+ UHFFFAOYSA RUOSDHPCPPLUNG 149.27651905664604 85.1007_235.1;111.083_287.9;166.0895_246.8;251.1295_258.6;433.3655_505.4 5 19 1930 1930_CNP0110912 0.8691078353510279 0.5931513923371329 InChI=1S/C29H50O4/c1-7-19(17(2)3)9-8-18(4)21-10-11-22-24-23(13-14-27(21,22)5)28(6)15-12-20(30)16-29(28,33)26(32)25(24)31/h17-21,23,25-26,30-33H,7-16H2,1-6H3 348.0;696.0;1156.0;1392.0;1592.0 2 85.1007:[C]([C])[C][C]([C])[C];111.083:[C]1[C][C][C][C]([C]1[C])[O];166.0895:[C]1[C][C]C(=C([C])[C]1[C])[C]([C][O])[O];251.1295:[C][C][C]1C(=[C])[C]([C](C2([C][C]([C][C]C12[C])[O])[O])[O])[O];433.3655:[C]([C])[C]([C][C][C]([C])[C]1[C][C]C2=C3[C]([C][C]C12[C])C([C])([C][C])C([C])([C]([C]3[O])[O])[O])[C]([C])[C] 462.37091007999993 CNP0179336 C29H50O4 85.1007:[C6H13]+;111.083:[C7H9O+H]+H+;166.0895:[C10H14O2]+;251.1295:[C14H21O4-2H]+;433.3655:[C28H48O3]+H+ UHFFFAOYSA WAIIBUOXMTZGPV 149.27651905664604 85.1007_235.1;111.083_287.9;166.0895_246.8;251.1295_258.6;433.3655_505.4 5 19 1930 1930_CNP0179336 0.8989302788886488 0.5923688477805736 InChI=1S/C29H50O4/c1-7-20(18(2)3)9-8-19(4)22-10-11-23-24-16-25(31)29(33)17-21(30)12-13-27(29,6)28(24,32)15-14-26(22,23)5/h16,18-23,25,30-33H,7-15,17H2,1-6H3 348.0;696.0;1256.0;1392.0;1592.0 2 85.1007:[C]([C])[C][C]([C])[C];111.083:[C]1[C][C][C][C]([C]1[C])[O];166.0895:[C]1[C][C]([C])[C]([C])C(=[C][C][O])[C]1[O];251.1295:[C]1[C][C]([C]C2([C]([C]=C([C])C([C][C])(C12[C])[O])[O])[O])[O];433.3655:[C]([C])[C]([C][C][C]([C])[C]1[C][C][C]2C3=[C][C](C([C])(C([C])([C][C])C3([C][C]C12[C])[O])[O])[O])[C]([C])[C] 462.37091007999993 CNP0409507 C29H50O4 85.1007:[C6H13]+;111.083:[C7H8O+2H]+H+;166.0895:[C10H14O2]+;251.1295:[C14H21O4-2H]+;433.3655:[C28H48O3]+H+ UHFFFAOYSA NGBGJSVEUDBLJL 149.07957856401796 85.1007_235.1;111.083_287.9;166.0895_246.8;251.1295_258.6;433.3655_505.4 5 19 1930 1930_CNP0409507 0.8502722816321115 0.529736554518208 InChI=1S/C29H50O4/c1-7-18(17(2)3)10-13-28(5,33)24-9-8-21-26-22(16-25(32)29(21,24)6)27(4)12-11-20(30)14-19(27)15-23(26)31/h17-19,21-26,31-33H,7-16H2,1-6H3 348.0;696.0;696.0;1044.0 2 85.1007:[C]([C])[C][C]([C])[C];111.083:[C]1[C]C([C][C][C]1[C])=O;166.0895:[C]1[C]C([C][C]2[C][C]([C][C][C]12)[O])=O;433.3655:[C]([C])[C]([C][C]C([C])([C]1[C][C][C]2[C][C]([C][C](C21[C])[O])C3([C])[C][C]C([C][C]3[C])=O)[O])[C]([C])[C] 462.37091007999993 CNP0431081 C29H50O4 85.1007:[C6H13]+;111.083:[C7H10O]+H+;166.0895:[C10H13O2]+H+;433.3655:[C28H48O3]+H+ UHFFFAOYSA LHHUKNAQJJPPNM 133.3171090840055 85.1007_235.1;111.083_287.9;166.0895_246.8;433.3655_505.4 4 19 1930 1930_CNP0431081 0.7248620811612143 0.5281483933848121 InChI=1S/C29H50O4/c1-7-19(16(2)3)27(33)26(32)17(4)21-8-9-22-20-15-25(31)24-14-18(30)10-12-29(24,6)23(20)11-13-28(21,22)5/h16-24,26-27,30,32-33H,7-15H2,1-6H3 348.0;696.0;796.0;1044.0 2 85.1007:[C]([C])[C][C]([C])[C];111.083:[C]1[C][C]([C][C][C]1[C])[O];166.0895:[C]1[C][C]([C][C]2C([C][C][C][C]12)=O)[O];433.3655:[C]([C])[C]([C]([C])[C])[C]([C]([C]([C])[C]1[C][C][C]2[C]3[C]C([C]([C])C([C])([C][C])[C]3[C][C]C12[C])=O)[O])[O] 462.37091007999993 CNP0215762 C29H50O4 85.1007:[C6H13]+;111.083:[C7H12O-H]+;166.0895:[C10H13O2]+H+;433.3655:[C28H48O3]+H+ UHFFFAOYSA DYENWMUXSKPFLC 132.91742163699425 85.1007_235.1;111.083_287.9;166.0895_246.8;433.3655_505.4 4 19 1930 1930_CNP0215762 0.7056474709610656 0.5260932302422264 InChI=1S/C29H50O4/c1-7-18(17(2)3)8-13-29(6,33)26-24(32)16-22-25-21(10-12-28(22,26)5)27(4)11-9-20(30)14-19(27)15-23(25)31/h15,17-18,20-26,30-33H,7-14,16H2,1-6H3 348.0;696.0;960.0;1044.0 2 85.1007:[C]([C])[C][C]([C])[C];111.083:[C]1[C][C]([C][C][C]1[C])[O];166.0895:[C]1[C][C]([C]C2=[C][C]([C][C][C]12)[O])[O];433.3655:[C]([C])[C]([C][C]C([C])([C]1[C]([C][C]2[C]3[C]([C][C]C21[C])C([C])([C][C])C([C])=[C][C]3[O])[O])[O])[C]([C])[C] 462.37091007999993 CNP0191336 C29H50O4 85.1007:[C6H13]+;111.083:[C7H11O]+;166.0895:[C10H13O2]+H+;433.3655:[C28H48O3]+H+ UHFFFAOYSA QQIRXWCVWAZWTD 132.40020528383033 85.1007_235.1;111.083_287.9;166.0895_246.8;433.3655_505.4 4 19 1930 1930_CNP0191336 0.8480879311104057 0.524230801346762 InChI=1S/C29H50O4/c1-16(20-12-17(20)2)8-11-28(4,33)24-7-6-21-26-22(15-25(32)29(21,24)5)27(3)10-9-19(30)13-18(27)14-23(26)31/h16-26,30-33H,6-15H2,1-5H3 448.0;696.0;796.0;1144.0 2 85.1007:[C]([C])[C]1[C][C]1[C];111.083:[C]1[C][C]([C][C][C]1[C])[O];166.0895:[C]1[C][C]([C][C]2[C][C]([C][C][C]12)[O])[O];433.3655:[C]1[C][C]2[C]3[C]([C][C](C2([C])[C]1C([C])([C][C][C]([C])[C]4[C][C]4[C])[O])[O])C([C])([C][C])[C]([C])[C][C]3[O] 462.37091007999993 CNP0432834 C29H50O4 85.1007:[C6H11+H]+H+;111.083:[C7H12O-H]+;166.0895:[C10H15O2-H]+;433.3655:[C28H48O3]+H+ UHFFFAOYSA PQDFMOXERSSBFP 131.9314937439147 85.1007_235.1;111.083_287.9;166.0895_246.8;433.3655_505.4 4 19 1930 1930_CNP0432834 0.7287753292391005 0.524230801346762 InChI=1S/C29H50O4/c1-17(21-14-18(21)2)8-12-27(4,32)24-10-13-29(33)22-7-6-19-15-20(30)9-11-26(19,3)23(22)16-25(31)28(24,29)5/h17-25,30-33H,6-16H2,1-5H3 448.0;696.0;796.0;1144.0 2 85.1007:[C]([C])[C]1[C][C]1[C];111.083:[C]1[C][C]([C][C][C]1[C])[O];166.0895:[C]1[C][C]C2([C])[C]([C][C][C]C12[O])[O];433.3655:[C]1[C][C]([C])C([C])([C][C])[C]2[C][C](C3([C])[C]([C][C]C3([C]12)[O])C([C])([C][C][C]([C])[C]4[C][C]4[C])[O])[O] 462.37091007999993 CNP0434733 C29H50O4 85.1007:[C6H11+H]+H+;111.083:[C7H12O-H]+;166.0895:[C10H15O2-H]+;433.3655:[C28H48O3]+H+ UHFFFAOYSA UVUFSNJGSYKCRP 131.9314937439147 85.1007_235.1;111.083_287.9;166.0895_246.8;433.3655_505.4 4 19 1930 1930_CNP0434733 0.7474474197470463 0.5211974591821872 InChI=1S/C29H50O4/c1-7-19(16(2)3)27(33)26(32)17(4)21-10-11-22-20-9-8-18-14-24(30)25(31)15-29(18,6)23(20)12-13-28(21,22)5/h7,16-18,20-27,30-33H,8-15H2,1-6H3 448.0;696.0;1056.0;1144.0 2 85.1007:[C]([C])=[C][C]([C])[C];111.083:[C]1[C][C][C]([C][C]1[C])[O];166.0895:[C]1[C][C]2[C][C]([C]([C][C]2[C][C]1)[O])[O];433.3655:[C]([C])=C([C]([C])[C])[C]([C]([C]([C])[C]1[C][C][C]2[C]3[C][C][C]([C])C([C])([C][C][O])[C]3[C][C]C12[C])[O])[O] 462.37091007999993 CNP0278412 C29H50O4 85.1007:[C6H11+H]+H+;111.083:[C7H10O]+H+;166.0895:[C10H15O2-H]+;433.3655:[C28H48O3]+H+ UHFFFAOYSA GQSRIBUSVVSLSQ 131.16810219618296 85.1007_235.1;111.083_287.9;166.0895_246.8;433.3655_505.4 4 19 1930 1930_CNP0278412 0.8777720323524405 0.5208968572111939 InChI=1S/C29H50O4/c1-7-19(17(2)3)14-25(31)18(4)22-8-9-23-27-24(11-13-29(22,23)6)28(5)12-10-21(30)15-20(28)16-26(27)33-32/h16-19,21-27,30-32H,7-15H2,1-6H3 348.0;696.0;960.0;1392.0 2 85.1007:[C]([C])[C][C]([C])[C];111.083:[C]1[C][C]([C][C][C]1[C])[O];166.0895:[C][C][C]1[C][C]([C]=[C]C1([C])[C])O[O];433.3655:[C]([C])[C]([C][C]([C]([C])[C]1[C][C][C]2[C]3[C]([C][C]C12[C])C([C])([C][C])C([C])=[C][C]3O[O])[O])[C]([C])[C] 462.37091007999993 CNP0138059 C29H50O4 85.1007:[C6H13]+;111.083:[C7H11O]+;166.0895:[C10H14O2]+;433.3655:[C28H48O3]+H+ UHFFFAOYSA HGBPMYUZRACDBG 131.0924506569113 85.1007_235.1;111.083_287.9;166.0895_246.8;433.3655_505.4 4 19 1930 1930_CNP0138059 0.6355825310681963 0.5185687286513229 InChI=1S/C29H50O4/c1-17(2)9-8-13-29(7,33)19-11-10-18-24(19)20(30)15-22-27(5)14-12-23(32)26(3,4)25(27)21(31)16-28(18,22)6/h9,18-25,30-33H,8,10-16H2,1-7H3 448.0;696.0;796.0;1592.0 2 85.1007:[C]([C][C])=C([C])[C];111.083:[C]([C][C][C]([C])[O])=[C][C];166.0895:[C]1([C])[C][C]([C][C]C1([C])[C][C][O])[O];433.3655:[C]([C][C]C([C])([C]1[C][C][C]([C]1)C2([C])[C][C]([C]3C([C])([C])[C]([C][C]C3([C])[C]2[C])[O])[O])[O])=C([C])[C] 462.37091007999993 CNP0135963 C29H50O4 85.1007:[C6H11+H]+H+;111.083:[C7H12O-H]+;166.0895:[C10H16O2-2H]+;433.3655:[C28H48O3]+H+ UHFFFAOYSA OFFZRQDMDYSGMV 130.50653796780074 85.1007_235.1;111.083_287.9;166.0895_246.8;433.3655_505.4 4 19 1930 1930_CNP0135963 0.8690696567019011 0.5183362244137086 InChI=1S/C29H50O4/c1-7-18(16(2)3)14-24(31)17(4)19-8-9-20-26-21(10-12-28(19,20)5)29(6)13-11-23(30)27(33)22(29)15-25(26)32/h15-21,23-27,30-33H,7-14H2,1-6H3 348.0;696.0;1244.0;1392.0 2 85.1007:[C]([C])[C][C]([C])[C];111.083:[C][C][C][C]([C])[C]([C])[O];166.0895:[C]([C][C][O])C1([C])[C][C][C]([C]=[C]1)[O];433.3655:[C]([C])[C]([C][C]([C]([C])[C]1[C][C][C]2[C]3[C]([C][C]C12[C])C([C])([C][C])C(=[C][C]3[O])[C][O])[O])[C]([C])[C] 462.37091007999993 CNP0254184 C29H50O4 85.1007:[C6H13]+;111.083:[C7H13O-2H]+;166.0895:[C10H14O2]+;433.3655:[C28H48O3]+H+ UHFFFAOYSA FWYCPLNBQGHPTR 130.44802436789124 85.1007_235.1;111.083_287.9;166.0895_246.8;433.3655_505.4 4 19 1930 1930_CNP0254184 0.8253551304498417 0.5179961413278678 InChI=1S/C29H50O4/c1-16(2)17(3)8-9-18(4)20-10-11-24-27(20,6)15-23(31)26-28(7)14-22(30)25(32)19(5)21(28)12-13-29(24,26)33/h16,18-26,30-33H,3,8-15H2,1-2,4-7H3 448.0;696.0;1492.0;1144.0 2 85.1007:[C]([C])([C])C(=[C])[C];111.083:[C][C][C][C]([C])[C][C][O];166.0895:[C]1[C][C]C2([C])[C][C]([C][C]([C]12)[O])[O];433.3655:[C]([C]C(=[C])[C]([C])[C])[C]([C])[C]1[C][C][C]2C1([C])[C][C]([C]3C([C])([C])[C]([C][C]C23[O])[C]([C])[C][O])[O] 462.37091007999993 CNP0161193 C29H50O4 85.1007:[C6H11+H]+H+;111.083:[C7H12O-H]+;166.0895:[C10H15O2-H]+;433.3655:[C28H48O3]+H+ UHFFFAOYSA RCNRBDGMWATDJW 130.36243674237065 85.1007_235.1;111.083_287.9;166.0895_246.8;433.3655_505.4 4 19 1930 1930_CNP0161193 0.8618928536632262 0.5132826575237804 InChI=1S/C29H50O4/c1-16(2)17(3)8-9-18(4)20-10-11-23-28(20,7)26(32)24(31)25-27(6)14-13-22(30)19(5)21(27)12-15-29(23,25)33/h8-9,16-26,30-33H,10-15H2,1-7H3 612.0;696.0;1044.0;1592.0 2 85.1007:[C]([C])([C])[C]([C])[C];111.083:[C]1[C][C]([C][C][C]1[C])[O];166.0895:[C]([C])C1([C])[C][C][C][C]([C]1[C][O])[O];433.3655:[C](=[C][C]([C])[C]([C])[C])[C]([C])[C]1[C][C][C]2C1([C])[C]([C]([C]3C([C])([C][C])[C]([C][C]C23[O])[C][C])[O])[O] 462.37091007999993 CNP0428798 C29H50O4 85.1007:[C6H12]+H+;111.083:[C7H11O]+;166.0895:[C10H16O2-2H]+;433.3655:[C28H48O3]+H+ UHFFFAOYSA FOGMBFNGZYWDLG 129.17620930702458 85.1007_235.1;111.083_287.9;166.0895_246.8;433.3655_505.4 4 19 1930 1930_CNP0428798 0.9238014194493106 0.5124030774695678 InChI=1S/C29H50O4/c1-17(2)19(4)18(3)15-28(7,32)24-9-8-22-21-14-25(31)29(33)16-20(30)10-13-27(29,6)23(21)11-12-26(22,24)5/h9,17-23,25,30-33H,8,10-16H2,1-7H3 696.0;696.0;1044.0;1592.0 2 85.1007:[C]([C])[C]([C])[C][C];111.083:[C]([C])[C]C([C])([C]=[C])[O];166.0895:[C]([C])C1([C])[C][C][C][C](C1([C])[O])[O];433.3655:[C]=1[C][C]2[C]3[C][C](C([C])(C([C])([C][C])[C]3[C][C]C2([C])C1C([C])([C][C]([C])[C]([C])[C]([C])[C])[O])[O])[O] 462.37091007999993 CNP0198849 C29H50O4 85.1007:[C6H12]+H+;111.083:[C7H11O]+;166.0895:[C10H16O2-2H]+;433.3655:[C28H48O3]+H+ UHFFFAOYSA FSVRNTKWAJDYID 128.95484820019624 85.1007_235.1;111.083_287.9;166.0895_246.8;433.3655_505.4 4 19 1930 1930_CNP0198849 0.8308677985765227 0.512381381847908 InChI=1S/C29H50O4/c1-7-28(32,18(2)3)15-10-19(4)22-8-9-23-21-16-25(31)29(33)17-20(30)11-14-27(29,6)24(21)12-13-26(22,23)5/h7,18-25,30-33H,1,8-17H2,2-6H3 696.0;1144.0;796.0;1592.0 2 85.1007:[C][C][C][C]([C])[C];111.083:[C](=[C])C([C][C])([C][C])[O];166.0895:[C]([C])C1([C])[C][C][C][C](C1([C])[O])[O];433.3655:[C](=[C])C([C][C][C]([C])[C]1[C][C][C]2[C]3[C][C](C([C])(C([C])([C][C])[C]3[C][C]C12[C])[O])[O])([C]([C])[C])[O] 462.37091007999993 CNP0435499 C29H50O4 85.1007:[C6H11+H]+H+;111.083:[C7H12O-H]+;166.0895:[C10H16O2-2H]+;433.3655:[C28H48O3]+H+ UHFFFAOYSA WSIZSLSBXWNXAY 128.94938813229118 85.1007_235.1;111.083_287.9;166.0895_246.8;433.3655_505.4 4 19 1930 1930_CNP0435499 0.8742650498146142 0.511399177919304 InChI=1S/C29H50O4/c1-16(2)19(5)17(3)12-18(4)22-8-9-23-21-13-25(32)29(33)14-20(30)10-11-28(29,7)26(21)24(31)15-27(22,23)6/h16-17,19-21,23-26,30-33H,8-15H2,1-7H3 696.0;696.0;1156.0;1592.0 2 85.1007:[C]([C])[C]([C])[C][C];111.083:[C]1[C][C][C][C]([C]1[C])[O];166.0895:[C]1([C][C][O])[C]([C])[C]([C])[C][C]([C]1)[O];433.3655:[C]1[C]C(=C([C])[C][C]([C])[C]([C])[C]([C])[C])C2([C])[C][C]([C]3[C]([C][C](C([C])(C3([C])[C][C])[O])[O])[C]12)[O] 462.37091007999993 CNP0124041 C29H50O4 85.1007:[C6H12]+H+;111.083:[C7H9O+H]+H+;166.0895:[C10H16O2-2H]+;433.3655:[C28H48O3]+H+ UHFFFAOYSA KOEKWXNCVIFWHD 128.702200002313 85.1007_235.1;111.083_287.9;166.0895_246.8;433.3655_505.4 4 19 1930 1930_CNP0124041 0.9057724012137442 0.511399177919304 InChI=1S/C29H50O4/c1-16(2)19(5)17(3)12-18(4)23-14-24(31)26-21-13-25(32)29(33)15-20(30)8-11-28(29,7)22(21)9-10-27(23,26)6/h16-17,19-22,24-26,30-33H,8-15H2,1-7H3 696.0;696.0;1156.0;1592.0 2 85.1007:[C]([C])[C]([C])[C][C];111.083:[C]1[C][C][C][C]([C]1[C])[O];166.0895:[C]([C])C1([C])[C][C][C][C](C1([C])[O])[O];433.3655:[C]1[C][C]2[C]([C][C](C([C])(C2([C])[C][C])[O])[O])[C]3[C]([C]C(=C([C])[C][C]([C])[C]([C])[C]([C])[C])C13[C])[O] 462.37091007999993 CNP0125787 C29H50O4 85.1007:[C6H12]+H+;111.083:[C7H9O+H]+H+;166.0895:[C10H16O2-2H]+;433.3655:[C28H48O3]+H+ UHFFFAOYSA VIEKBSSYKKYXRT 128.702200002313 85.1007_235.1;111.083_287.9;166.0895_246.8;433.3655_505.4 4 19 1930 1930_CNP0125787 0.9058486905833482 0.5088669506453621 InChI=1S/C29H50O4/c1-16(2)19(5)17(3)12-18(4)22-8-9-23-21-13-25(32)29(33)14-20(30)10-11-28(29,7)26(21)24(31)15-27(22,23)6/h12,16,18-26,30-33H,8-11,13-15H2,1-7H3 696.0;1060.0;1156.0;1592.0 2 85.1007:[C]([C])[C]([C])[C][C];111.083:[C]1[C][C][C][C]([C]1[C])[O];166.0895:[C]1([C][C][O])[C]([C])[C]([C])[C][C]([C]1)[O];433.3655:[C]1[C][C]([C]([C])[C]=C([C])[C]([C])[C]([C])[C])C2([C])[C][C]([C]3[C]([C][C](C([C])(C3([C])[C][C])[O])[O])[C]12)[O] 462.37091007999993 CNP0368152 C29H50O4 85.1007:[C6H11+H]+H+;111.083:[C7H9O+H]+H+;166.0895:[C10H16O2-2H]+;433.3655:[C28H48O3]+H+ UHFFFAOYSA XWBSJQAHXPZQLU 128.06492244080388 85.1007_235.1;111.083_287.9;166.0895_246.8;433.3655_505.4 4 19 1930 1930_CNP0368152 0.932364963031457 0.4692487621537937 InChI=1S/C25H46N6O2/c1-3-4-5-6-7-8-9-12-19-17-20-13-14-21-22(18(2)29-25(30-19)31(20)21)23(32)33-16-11-10-15-28-24(26)27/h18-22H,3-17H2,1-2H3,(H,29,30)(H4,26,27,28) 348.0;1015.0;1406.0 2 85.1007:[C]([C])[C][C][C][C];251.1295:[C]([C][C][N]C(=[N])[N])[C]OC([C]1[C]([C])N=[C][N][C]1)=O;433.3655:[C]([C])[C][C][C][C][C][C][C][C][C][C]1[C][C][C]2[C]([C]([C])N=[C]N12)C(=O)O[C][C][C][C][N][C]=[N] 462.368224712 CNP0110090 C25H46N6O2 85.1007:[C6H13]+;251.1295:[C11H18N5O2-H]+;433.3655:[C25H43N4O2+H]+H+ UHFFFAOYSA ADTVXWWEQNJMHD 118.09433930510755 85.1007_235.1;251.1295_258.6;433.3655_505.4 3 19 1930 1930_CNP0110090 0.4224849030268174 1.0 InChI=1S/C21H30N2O3/c24-19-8-7-18(26-20(19)21(25)23-11-3-4-12-23)10-14-22-13-9-16-5-1-2-6-17(16)15-22/h1-2,5-6,18-20,24H,3-4,7-15H2/p+1 653.0 2 91.0546:[c]1[c][c][c]c([c]1)[C] 359.23291927209 CNP0025096 C21H31N2O3+ 91.0546:[C7H6]+H+ UHFFFAOYSA ZUFGZIXTZJSHND 15.277774972451455 91.0546_976.3 1 7 910 910_CNP0025096 1.0 0.6701996901513335 InChI=1S/C21H30N2O3/c1-3-7-20-10-22-12-21(8-4-2,19(20)24)13-23(11-20)18(22)15-5-6-16-17(9-15)26-14-25-16/h5-6,9,18-19,24H,3-4,7-8,10-14H2,1-2H3/p+1 1530.0 2 91.0546:[c]1[c]c([c][c][c]1)[C] 359.23291927209 CNP0136042 C21H31N2O3+ 91.0546:[C7H4+2H]+H+ UHFFFAOYSA KABNZATUVCFVAM 10.239160052738765 91.0546_976.3 1 7 910 910_CNP0136042 0.8540315406024269 0.6403038854119008 InChI=1S/C19H29N5O2/c25-18(20-14-3-4-14)16-11-23-8-5-13(16)9-15(23)10-24-12-17(21-22-24)19(26)6-1-2-7-19/h12-16,26H,1-11H2,(H,20,25) 1686.0 2 91.0546:[C]1[C][C][C]([C]1)[c][c] 359.232125168 CNP0015354 C19H29N5O2 91.0546:[C7H8-H]+ UHFFFAOYSA BYHDCWATJHIPIB 9.782418675309362 91.0546_976.3 1 7 910 910_CNP0015354 0.8135882673633243 0.0 InChI=1S/C19H29N5O2/c1-13(25)18-12-24(22-21-18)10-16-9-14-7-8-23(16)11-17(14)19(26)20-15-5-3-2-4-6-15/h12,14-17H,2-11H2,1H3,(H,20,26) 2 359.23212516800004 CNP0013435 C19H29N5O2 UHFFFAOYSA ACDKUQQYZNAZDJ 0.0 0 7 910 910_CNP0013435 0.5037917797918364 0.0 InChI=1S/C19H29N5O2/c1-19(2,3)13-24-11-6-8-15(24)18-22-17(23-26-18)14-7-5-9-20-16(14)21-10-12-25-4/h5,7,9,15H,6,8,10-13H2,1-4H3,(H,20,21) 2 359.23212516800004 CNP0015624 C19H29N5O2 UHFFFAOYSA DINDGXRBPOCIQG 0.0 0 7 910 910_CNP0015624 0.5011565990595925 0.0 InChI=1S/C19H29N5O2/c1-19(2,3)13-24-10-5-6-15(24)18-22-17(23-26-18)14-7-8-16(21-12-14)20-9-11-25-4/h7-8,12,15H,5-6,9-11,13H2,1-4H3,(H,20,21) 2 359.23212516800004 CNP0015803 C19H29N5O2 UHFFFAOYSA RYFYKOSJOCDHKW 0.0 0 7 910 910_CNP0015803 0.5011655724166127 0.0 InChI=1S/C24H29N3/c1-25-21-12-6-18(7-13-21)24(19-8-14-22(15-9-19)26(2)3)20-10-16-23(17-11-20)27(4)5/h6-17,24-25H,1-5H3 2 359.23614792800004 CNP0111296 C24H29N3 UHFFFAOYSA APUVABKNTSHIJM 0.0 0 7 910 910_CNP0111296 0.5103054085881336 0.0 InChI=1S/C19H29N5O2/c25-18(7-3-8-22-19(26)16-14-20-9-10-21-16)23-13-15-5-4-12-24-11-2-1-6-17(15)24/h9-10,14-15,17H,1-8,11-13H2,(H,22,26)(H,23,25) 2 359.23212516800004 CNP0159484 C19H29N5O2 UHFFFAOYSA FYFWPPZTYDWABO 0.0 0 7 910 910_CNP0159484 0.5033043109338641 1.0 InChI=1S/C40H60O9/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-39(42)47-28-33(22-31-20-21-35-36(24-31)49-29-48-35)34(27-46-30(2)41)23-32-25-37(43-3)40(45-5)38(26-32)44-4/h20-21,24-26,33-34H,6-19,22-23,27-29H2,1-5H3 896.0;1672.0;696.0;1772.0;1672.0;696.0 2 89.0598:[C]([C])C(=O)O[C];213.1105:C([C])(=O)O[C][C][C][c][c]c([c]O[C])O[C];377.1999:[C]([C])[C][C][C][C]C(=O)O[C][C]([C]c1[c][c]c2c([c]1)O[C]O2)[C][C]OC([C])=O;411.3454:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C]C(=O)O[C][C]([C])[C]([C][c])[C]OC([C])=O;497.2793:[C]([C])[C][C][C][C][C][C][C][C][C]C(=O)O[C][C]([C]c1[c][c]c2c([c]1)O[C]O2)[C]([C]c([c])[c])[C]OC([C])=O;498.2738:[C]([C])[C][C][C][C][C]C(=O)O[C][C]([C]c1[c][c]c2c([c]1)O[C]O2)[C][C]c3[c]c(c(c([c]3)O[C])O[C])O[C] 684.4237335 CNP0117855 C40H60O9 89.0598:[C4H6O2+2H]+H+;213.1105:[C11H15O4+H]+H+;377.1999:[C21H28O6]+H+;411.3454:[C25H44O4+2H]+H+;497.2793:[C30H42O6-H]+;498.2738:[C29H38O7]+ UHFFFAOYSA VUVQHSGDUUVSJD 202.8354317620158 89.0598_908.2;213.1105_390.5;377.1999_372.4;411.3454_445.0;497.2793_408.7;498.2738_708.4 6 12 1443 1443_CNP0117855 0.8196426491069361 0.9741835893549085 InChI=1S/C40H60O9/c1-9-11-24(3)40(46)25(4)12-10-13-35-36-15-14-31(47-36)20-30(41)18-27(6)32(42)21-33(43)29(8)26(5)16-23(2)17-34(44)38-19-28(7)37(48-38)22-39(45)49-35/h10,12-13,16,27-29,31,33-38,40,43-44,46H,2-3,9,11,14-15,17-22H2,1,4-8H3 1504.0;708.0;1044.0;1144.0;1056.0;1144.0 2 89.0598:[C]([C])([C]([C])[O])[O];213.1105:[C](=[C])[C][C]([C]1[C][C]([C])[C]([C]C(=O)[O])O1)[O];377.1999:[C](=[C])[C]([C]1[C][C][C]([C]C([C])=O)O1)OC([C][C]2[C]([C])[C][C]([C]([C][C]=[C])[O])O2)=O;427.2305:[C]1[C][C]([C]C([C][C]([C])C([C][C][O])=O)=O)O[C]1[C]OC([C][C]2[C]([C])[C][C]([C]([C])[O])O2)=O;497.2793:[C]([C])[C]C(=[C])[C]C([C])=[C][C]=[C][C]([C]1[C][C][C]([C]C([C][C]([C])C([C])=O)=O)O1)OC([C][C]2[C]([C])[C][C]O2)=O;498.2738:[C]([C]=[C][C]([C]1[C][C][C]([C][C]=O)O1)OC([C][C]2[C]([C])[C][C]([C]([C]C(=[C])[C]=[C][C])[O])O2)=O)=C([C])[C]([C]=[C])[O] 684.4237334999999 CNP0430937 C40H60O9 89.0598:[C4H7O2+H]+H+;213.1105:[C11H16O4]+H+;377.1999:[C21H29O6]+;427.2305:[C22H33O8+H]+H+;497.2793:[C30H41O6]+;498.2738:[C29H39O7-H]+ UHFFFAOYSA KXMPJSXMWWSTJP 197.59894896227317 89.0598_908.2;213.1105_390.5;377.1999_372.4;427.2305_372.4;497.2793_408.7;498.2738_708.4 6 12 1443 1443_CNP0430937 1.0 0.9446227402467324 InChI=1S/C39H55N7O4/c1-11-15-17-26(13-3)37(47)41-27-18-21-31(49-10)29(24-27)34-43-35-32(38(48)50-39(6,7)8)33(40-9)36(46(35)44-34)42-30-20-19-28(23-25(30)5)45(14-4)22-16-12-2/h18-21,23-24,26,48H,11-17,22H2,1-10H3,(H,41,47)/p-1 1060.0;908.0;1325.0;653.0;1784.0;1201.0 2 89.0598:[C]([C])([C])O[C][O];213.1105:[C]([C])[C][C][C]([C][C])C(=Nc1[c][c][c][c][c]1)[O-];377.1999:[C]([C])[C][C][C]([C][C])C(=Nc1[c][c]c(c([c]1)-c2nc3[C]C([C]n3n2)=N[C])O[C])[O-];427.2305:[C]([C])[C][C][C]([C][C])C(=Nc1[c][c]c(c([c]1)-c2nc([C]=C([O])OC([C])([C])[C])nn2)O[C])[O-];497.2793:[C]([C])[C][C]N([C][C])c1[c][c]c(c([C])[c]1)N=C2C(C(c3nc(-c([c])[c][c][c])nn32)=C([O])OC([C])([C])[C])=N[C];498.2738:[C]([C])[C][C][C]([C][C])C(=Nc1[c][c]c(c([c]1)-c2n[c]n([C]=Nc3[c][c]c([c]c3[C])[N][C][C][C][C])n2)O[C])[O-] 684.4242767879101 CNP0326835 C39H54N7O4- 89.0598:[C4H7O2+H]+H+;213.1105:[C14H17NO-2H]+;377.1999:[C21H24N5O2-H]+;427.2305:[C23H31N4O4]+;497.2793:[C29H35N6O2-2H]+;498.2738:[C29H36N6O2-2H]+ UHFFFAOYSA PDGGQNNIHVCVHH 191.60296137016445 89.0598_908.2;213.1105_390.5;377.1999_372.4;427.2305_372.4;497.2793_408.7;498.2738_708.4 6 12 1443 1443_CNP0326835 0.7592060649253685 0.897227491099594 InChI=1S/C47H56O4/c48-32-35-19-18-33(26-35)10-3-1-2-4-12-36-13-7-8-17-45(46(50)51)47(25-24-40-29-38-14-5-6-15-39(38)30-41(40)31-47)42-16-9-11-34(27-42)28-44(36)37-20-22-43(49)23-21-37/h5-9,11,14-16,20-23,26-27,29-30,33,36,40-41,44-45,48-49H,1-4,10,12-13,17-19,24-25,28,31-32H2,(H,50,51) 796.0;1044.0;896.0;1592.0 2 377.1999:[c]1[c][c]c2=[C][C]3[C][C][C]([C][C]3[C]=c2[c]1)c4[c][c][c]c([c]4)[C][C]c5[c][c]c([c][c]5)[O];427.2305:[c]1[c][c]c2=[C][C]3[C][C][C]([C][C]3[C]=c2[c]1)[C]([C][C]=[C][C][C]([C])[C]c4[c][c]c([c][c]4)[O])C(=O)[O];497.2793:[C]([C])[C][C]1[C][C]=[C][C][C]C2([C][C][C]3[C]=c4[c][c][c][c]c4=[C][C]3[C]2)c5[c][c][c]c([c]5)[C][C]1c6[c][c]c([c][c]6)[O];498.2738:[C]([C][C][C][C]1[C][C]C(=[C]1)[C][O])[C][C][C][C]([C]c2[c][c][c]c([c]2)[C][C]([C][C]=[C])C(=O)[O])c3[c][c]c([c][c]3)[O] 684.4178602719999 CNP0104153 C47H56O4 377.1999:[C28H26O-H]+;427.2305:[C29H31O3]+;497.2793:[C37H39O-2H]+;498.2738:[C33H40O4-2H]+ UHFFFAOYSA LEPHBKDHTWKAGV 181.98952554593632 377.1999_372.4;427.2305_372.4;497.2793_408.7;498.2738_708.4 4 12 1443 1443_CNP0104153 0.7704356692468346 0.8935139111690209 InChI=1S/C34H60N4O10/c1-7-9-11-13-23-17-29(41)35-25(15-21(3)4)31(43)38-28(20-40)34(46)48-24(14-12-10-8-2)18-30(42)36-27(19-39)32(44)37-26(16-22(5)6)33(45)47-23/h21-28,39-40H,7-20H2,1-6H3,(H,35,41)(H,36,42)(H,37,44)(H,38,43) 1521.0;796.0;1001.0;1101.0;808.0 2 89.0598:[C]([C])([C][C][O])[O];213.1105:[C]([C])([C])[C][C](C(=N[C][C][O])[O])N=C([C])[O];427.2305:[C]([C])([C])[C][C](C(=[N])[O])N=C([C][C]OC([C]([C][C]([C])[C])N=C([C]([C][O])N=[C][O])[O])=O)[O];497.2793:[C]([C])[C][C][C][C]([C]C(=[N])[O])OC([C]([C][O])N=C([C]([C][C]([C])[C])N=C([C][C]([C][C][C])O[C]=O)[O])[O])=O;498.2738:[C]([C])[C][C][C][C]([C]C(=N[C]([C][C]([C])[C])C(=N[C]([C][O])C(=O)[O])[O])[O])OC([C]([C][C]([C])[C])N=[C][O])=O 684.4309441199999 CNP0355031 C34H60N4O10 89.0598:[C4H6O2+2H]+H+;213.1105:[C10H18N2O3-H]+;427.2305:[C19H31N4O7]+;497.2793:[C24H40N3O8-H]+;498.2738:[C24H41N3O8-H]+ UHFFFAOYSA HZQBTVDHJQJQOP 181.23627995733577 89.0598_908.2;213.1105_390.5;427.2305_372.4;497.2793_408.7;498.2738_708.4 5 12 1443 1443_CNP0355031 0.7738797812135638 0.8371246383795385 InChI=1S/C39H60N2O8/c1-35-13-9-24(48-19-7-18-47-5)21-29(35)30(42)22-28-27(35)10-14-36(2)38(15-16-39(28,36)46)12-6-8-23-20-26-25(11-17-40-4)31(33(43)37(38,3)45)49-32(26)34(44)41-23/h22-27,29,31-34,40-41,43-46H,7-11,13-21H2,1-5H3 360.0;1001.0;1144.0;1044.0;1144.0 2 89.0598:[C]([C][C][O])O[C];213.1105:[C]([C][C]1[C]2[C][C][N][C]([C]2O[C]1[C][O])[O])[N];427.2305:[C]1C#CC2([C][C]C3(C(=[C])[C][C][C]C23[C])[O])C([C])([C]([C]4[C]([C])[C]5[C][C]1[N][C]([C]5O4)[O])[O])[O];497.2793:[C]1C#CC2([C][C]C3(C4=[C]C([C][C]([C])[C]4[C][C]C23[C])=O)[O])C([C])([C]([C]5[C]([C])[C]6[C][C]1[N][C]([C]6O5)[O])[O])[O];498.2738:[C]1C#CC2([C][C]C3(C4=[C]C([C][C]([C])[C]4[C][C]C23[C])=O)[O])C([C])([C]([C]5[C]([C])[C]6[C][C]1[N][C]([C]6O5)[O])[O])[O] 684.4349668799999 CNP0087463 C39H60N2O8 89.0598:[C4H9O2]+;213.1105:[C10H17N2O3]+;427.2305:[C25H34NO5-H]+;497.2793:[C29H38NO6]+H+;498.2738:[C29H38NO6+H]+H+ UHFFFAOYSA QAAQTVWUNOZFKT 169.79853746433503 89.0598_908.2;213.1105_390.5;427.2305_372.4;497.2793_408.7;498.2738_708.4 5 12 1443 1443_CNP0087463 0.7660293887927336 0.8137694779969407 InChI=1S/C40H60O9/c1-15-30(41)23(8)38-26(11)35(45)27(12)39(49-38)29(14)40(48-33(43)18-20(4)5)28(13)37(47-32(42)17-3)22(7)19-21(6)36-25(10)34(44)24(9)31(16-2)46-36/h19-21,23,28-30,37,40-41H,15-18H2,1-14H3 896.0;796.0;708.0;1156.0 2 89.0598:[C]([C])C(=O)O[C];377.1999:[C]([C])C(=O)O[C][C]([C])[C]([C]([C])c1c([C])c(c([C])[c]o1)=O)OC([C][C]([C])[C])=O;497.2793:[C]([C])c1c([C])c(c([C])c([C]([C])[C]=C([C])[C]([C]([C])[C][C]([C])c2c([C])c(c([C])[c]o2)=O)OC([C][C])=O)o1)=O;498.2738:[C]([C])c1c([C])c(c([C])c([C]([C])[C]=C([C])[C]([C]([C])[C]([C]([C])[c]c([C])c=O)OC([C])=O)OC([C][C])=O)o1)=O 684.4237334999999 CNP0123992 C40H60O9 89.0598:[C4H6O2+2H]+H+;377.1999:[C21H30O6-H]+;497.2793:[C30H40O6]+H+;498.2738:[C29H39O7-H]+ UHFFFAOYSA ZDBVKIXZFFHSNZ 165.06128342425967 89.0598_908.2;377.1999_372.4;497.2793_408.7;498.2738_708.4 4 12 1443 1443_CNP0123992 0.7123301543137152 0.4460037122373788 InChI=1S/C40H60O9/c1-11-22(3)33(46)48-31-32(49-34(47)23(4)12-2)40(21-42)25(19-35(31,5)6)24-13-14-27-36(7)17-16-28(43)37(8,20-41)26(36)15-18-38(27,9)39(24,10)29(44)30(40)45/h11-13,20,25-32,42-45H,14-19,21H2,1-10H3 1492.0;1144.0;1056.0;1144.0 2 89.0598:[C]([C]([C][C])[O])[O];213.1105:[C]([C])=C([C])C(=O)O[C][C]([C]([C])[C])O[C]=O;377.1999:[C]([C])=C([C])C(=O)O[C]1[C](C([C])([C][C]C1([C])[C])[C]([C][O])[O])OC(C([C])=[C][C])=O;497.2793:[C]([C])=C([C])C(=O)O[C]1[C]([C]2[C]([C]C1([C])[C])C3=[C][C][C]C([C])([C][C])C3([C])[C]([C]2[O])[O])OC(C([C])=[C][C])=O 684.4237335 CNP0317276 C40H60O9 89.0598:[C4H7O2+H]+H+;213.1105:[C11H15O4+H]+H+;377.1999:[C21H29O6]+;497.2793:[C30H42O6-H]+ UHFFFAOYSA OLKRGRMMYICKFG 90.46535553913058 89.0598_908.2;213.1105_390.5;377.1999_372.4;497.2793_408.7 4 12 1443 1443_CNP0317276 0.8047404258967645 1.0 InChI=1S/C23H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)27-21-22(25)20-24/h3-4,6-7,9-10,22,24-25H,2,5,8,11-21H2,1H3 696.0;696.0;612.0;696.0;896.0;348.0;808.0;448.0;348.0;448.0;696.0;1191.0;348.0;796.0;696.0;612.0;808.0;708.0;1191.0;348.0;448.0;796.0;348.0;908.0 2 67.0539:[C](=[C])[C][C]=[C];81.0705:[C]([C])=[C][C][C]=[C];83.0855:[C]([C])[C]=[C][C][C];89.0599:[C]([C])C(=O)O[C];95.0861:[C]([C])[C]=[C][C][C]=[C];97.0639:[C]([C])[C][C][C][C]=O;97.1003:[C]([C])[C]=[C][C][C]=[C];107.0858:[C](=[C])[C][C]=[C][C][C]=[C];109.101:[C]([C])[C]=[C][C][C]=[C][C];119.0851:[C]([C])=[C][C][C]=[C][C][C]=[C];121.0995:[C]([C])=[C][C][C]=[C][C][C]=[C];123.1169:[C]([C])[C]=[C][C][C]=[C][C][C];125.0966:[C]([C])[C][C][C][C][C][C]=O;127.1119:[C]([C])[C][C][C][C][C][C]=O;133.0859:[C]([C])[C]O[C][C]([C][O])[O];135.1169:[C]([C])[C]=[C][C][C]=[C][C][C]=[C];137.1325:[C]([C])[C]=[C][C][C]=[C][C][C]=[C];161.1325:[C]([C])=[C][C][C]=[C][C][C]=[C][C][C][C];163.1462:[C]([C])[C]=[C][C][C]=[C][C][C]=[C][C][C];183.1738:[C](=[C])[C][C][C][C][C][C][C][C][C][C]=O;333.2485:[C]([C])=[C][C][C]=[C][C][C]=[C][C][C][C][C][C][C][C][C][C]C(=O)O[C][C][O];349.271:[C]([C])[C]=[C][C][C]=[C][C][C]=[C][C][C][C][C][C][C][C][C][C]C(=O)O[C][C][O];350.2752:[C]([C])[C]=[C][C][C]=[C][C][C]=[C][C][C][C][C][C][C][C][C][C]C(=O)O[C][C][O];351.2798:[C]([C])=[C][C][C]=[C][C][C]=[C][C][C][C][C][C][C][C][C][C][C]O[C][C]([C][O])[O] 380.29265976 CNP0216489 C23H40O4 67.0539:[C5H6]+H+;81.0705:[C6H8]+H+;83.0855:[C6H10]+H+;89.0599:[C4H6O2+2H]+H+;95.0861:[C7H11]+;97.0639:[C6H10O-H]+;97.1003:[C7H11+H]+H+;107.0858:[C8H10]+H+;109.101:[C8H13]+;119.0851:[C9H12-H]+;121.0995:[C9H12]+H+;123.1169:[C9H14]+H+;125.0966:[C8H14O-H]+;127.1119:[C8H14O]+H+;133.0859:[C6H11O3+H]+H+;135.1169:[C10H15]+;137.1325:[C10H15+H]+H+;161.1325:[C12H18-H]+;163.1462:[C12H19]+;183.1738:[C12H20O+2H]+H+;333.2485:[C21H33O3]+;349.271:[C22H36O3]+H+;350.2752:[C22H36O3+H]+H+;351.2798:[C22H37O3+H]+H+ UHFFFAOYSA IKBDZTUBAQMHJD 478.67039308185537 67.0539_50.5;81.0705_94.5;83.0855_83.8;89.0599_75.2;95.0861_204.1;97.0639_89.2;97.1003_50.5;107.0858_69.8;109.101_118.2;119.0851_55.9;121.0995_52.6;123.1169_96.7;125.0966_74.1;127.1119_118.2;133.0859_56.9;135.1169_82.7;137.1325_97.8;161.1325_68.7;163.1462_44.0;183.1738_101.0;333.2485_50.5;349.271_999.0;350.2752_300.8;351.2798_54.8 24 47 1460 1460_CNP0216489 0.9723779394560457 0.9999673357846924 InChI=1S/C23H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)27-22(20-24)21-25/h3-4,6-7,9-10,22,24-25H,2,5,8,11-21H2,1H3 696.0;696.0;612.0;696.0;908.0;348.0;808.0;448.0;348.0;448.0;696.0;1191.0;348.0;796.0;696.0;612.0;808.0;708.0;1191.0;348.0;448.0;796.0;348.0;908.0 2 67.0539:[C](=[C])[C][C]=[C];81.0705:[C]([C])=[C][C][C]=[C];83.0855:[C]([C])[C]=[C][C][C];89.0599:[C]([C])[C]C(=O)[O];95.0861:[C]([C])[C]=[C][C][C]=[C];97.0639:[C]([C])[C][C][C][C]=O;97.1003:[C]([C])[C]=[C][C][C]=[C];107.0858:[C](=[C])[C][C]=[C][C][C]=[C];109.101:[C]([C])[C]=[C][C][C]=[C][C];119.0851:[C]([C])=[C][C][C]=[C][C][C]=[C];121.0995:[C]([C])=[C][C][C]=[C][C][C]=[C];123.1169:[C]([C])[C]=[C][C][C]=[C][C][C];125.0966:[C]([C])[C][C][C][C][C][C]=O;127.1119:[C]([C])[C][C][C][C][C][C]=O;133.0859:[C]([C])[C]O[C]([C][O])[C][O];135.1169:[C]([C])[C]=[C][C][C]=[C][C][C]=[C];137.1325:[C]([C])[C]=[C][C][C]=[C][C][C]=[C];161.1325:[C]([C])=[C][C][C]=[C][C][C]=[C][C][C][C];163.1462:[C]([C])[C]=[C][C][C]=[C][C][C]=[C][C][C];183.1738:[C](=[C])[C][C][C][C][C][C][C][C][C][C]=O;333.2485:[C]([C])=[C][C][C]=[C][C][C]=[C][C][C][C][C][C][C][C][C][C]C(=O)O[C][C][O];349.271:[C]([C])[C]=[C][C][C]=[C][C][C]=[C][C][C][C][C][C][C][C][C][C]C(=O)O[C][C][O];350.2752:[C]([C])[C]=[C][C][C]=[C][C][C]=[C][C][C][C][C][C][C][C][C][C]C(=O)O[C][C][O];351.2798:[C]([C])=[C][C][C]=[C][C][C]=[C][C][C][C][C][C][C][C][C][C][C]O[C]([C][O])[C][O] 380.29265976 CNP0124467 C23H40O4 67.0539:[C5H6]+H+;81.0705:[C6H8]+H+;83.0855:[C6H10]+H+;89.0599:[C4H6O2+2H]+H+;95.0861:[C7H11]+;97.0639:[C6H10O-H]+;97.1003:[C7H11+H]+H+;107.0858:[C8H10]+H+;109.101:[C8H13]+;119.0851:[C9H12-H]+;121.0995:[C9H12]+H+;123.1169:[C9H14]+H+;125.0966:[C8H14O-H]+;127.1119:[C8H14O]+H+;133.0859:[C6H11O3+H]+H+;135.1169:[C10H15]+;137.1325:[C10H15+H]+H+;161.1325:[C12H18-H]+;163.1462:[C12H19]+;183.1738:[C12H20O+2H]+H+;333.2485:[C21H33O3]+;349.271:[C22H36O3]+H+;350.2752:[C22H36O3+H]+H+;351.2798:[C22H37O3+H]+H+ UHFFFAOYSA SLRKCKOWXHZSDR 478.6547576890744 67.0539_50.5;81.0705_94.5;83.0855_83.8;89.0599_75.2;95.0861_204.1;97.0639_89.2;97.1003_50.5;107.0858_69.8;109.101_118.2;119.0851_55.9;121.0995_52.6;123.1169_96.7;125.0966_74.1;127.1119_118.2;133.0859_56.9;135.1169_82.7;137.1325_97.8;161.1325_68.7;163.1462_44.0;183.1738_101.0;333.2485_50.5;349.271_999.0;350.2752_300.8;351.2798_54.8 24 47 1460 1460_CNP0124467 0.9749502734378189 0.9858781640139402 InChI=1S/C23H40O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(26)19-23(20-24)27-21(2)25/h7-8,10-11,23-24H,3-6,9,12-20H2,1-2H3 696.0;696.0;696.0;696.0;908.0;696.0;796.0;348.0;348.0;448.0;796.0;1191.0;696.0;796.0;696.0;796.0;696.0;908.0;796.0;348.0;796.0;896.0;896.0 2 67.0539:[C](=[C])[C][C]=[C];81.0705:[C]([C])=[C][C][C]=[C];83.0855:[C]([C])[C][C][C]=[C];89.0599:[C]([C][C][C][O])=O;95.0861:[C]([C])[C]=[C][C][C]=[C];97.0639:[C]([C])[C][C][C][C]=O;97.1003:[C]([C])[C][C][C][C]=[C];107.0858:[C]([C])[C][C]=[C][C][C]=[C];109.101:[C]([C])[C][C]=[C][C][C]=[C];121.0995:[C]([C])[C][C][C]=[C][C][C]=[C];123.1169:[C]([C])[C][C][C]=[C][C][C]=[C];125.0966:[C]([C])[C][C][C][C][C][C]=O;127.1119:[C]([C])[C][C][C][C][C][C]=O;133.0859:[C]([C])C([C][C]([C][O])[O])=O;135.1169:[C]([C])[C][C][C]=[C][C][C]=[C][C];137.1325:[C]([C])[C][C][C][C]=[C][C][C]=[C];163.1462:[C]([C])[C][C][C]=[C][C][C]=[C][C][C][C];183.1738:[C]([C])=[C][C][C][C][C][C][C][C]C([C])=O;209.1158:[C]([C])[C][C][C][C][C]C([C][C]OC([C])=O)=O;333.2485:[C]([C])[C][C][C]=[C][C][C]=[C][C][C][C][C][C][C][C]C([C][C]OC([C])=O)=O;349.271:[C]([C])[C][C][C][C]=[C][C][C]=[C][C][C][C][C][C][C][C]C([C][C]OC([C])=O)=O;350.2752:[C]([C])[C][C][C][C]=[C][C][C]=[C][C][C][C][C][C][C][C]C([C][C]OC([C])=O)=O;351.2798:[C]([C])[C][C][C]=[C][C][C]=[C][C][C][C][C][C][C][C]C([C][C]([C][O])O[C][C])=O 380.29265976 CNP0185908 C23H40O4 67.0539:[C5H6]+H+;81.0705:[C6H8]+H+;83.0855:[C6H10]+H+;89.0599:[C4H6O2+2H]+H+;95.0861:[C7H10]+H+;97.0639:[C6H10O-H]+;97.1003:[C7H13]+;107.0858:[C8H12-H]+;109.101:[C8H12]+H+;121.0995:[C9H14-H]+;123.1169:[C9H14]+H+;125.0966:[C8H14O-H]+;127.1119:[C8H14O]+H+;133.0859:[C6H10O3+2H]+H+;135.1169:[C10H16-H]+;137.1325:[C10H17]+;163.1462:[C12H20-H]+;183.1738:[C12H20O+2H]+H+;209.1158:[C12H19O3-2H]+;333.2485:[C21H33O3]+;349.271:[C22H36O3]+H+;350.2752:[C22H36O3+H]+H+;351.2798:[C22H37O3+H]+H+ UHFFFAOYSA ZAIRPZJGPNIHRZ 471.9106882993706 67.0539_50.5;81.0705_94.5;83.0855_83.8;89.0599_75.2;95.0861_204.1;97.0639_89.2;97.1003_50.5;107.0858_69.8;109.101_118.2;121.0995_52.6;123.1169_96.7;125.0966_74.1;127.1119_118.2;133.0859_56.9;135.1169_82.7;137.1325_97.8;163.1462_44.0;183.1738_101.0;209.1158_88.1;333.2485_50.5;349.271_999.0;350.2752_300.8;351.2798_54.8 23 47 1460 1460_CNP0185908 0.9752568712341614 0.9837987131552952 InChI=1S/C23H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)27-21-22(25)20-24/h6-7,9-10,12-13,22,24-25H,2-5,8,11,14-21H2,1H3 696.0;696.0;696.0;696.0;896.0;696.0;808.0;348.0;348.0;448.0;696.0;1191.0;696.0;796.0;696.0;696.0;972.0;1072.0;1191.0;696.0;348.0;796.0;696.0;896.0 2 67.0539:[C](=[C])[C][C]=[C];81.0705:[C]([C])=[C][C][C]=[C];83.0855:[C]([C])[C][C][C]=[C];89.0599:[C]([C])C(=O)O[C];95.0861:[C]([C])[C]=[C][C][C]=[C];97.0639:[C]([C])[C][C][C][C]=O;97.1003:[C]([C])[C][C][C][C]=[C];107.0858:[C](=[C])[C][C]=[C][C][C]=[C];109.101:[C]([C])[C][C]=[C][C][C]=[C];119.0851:[C]([C])=[C][C][C]=[C][C][C]=[C];121.0995:[C]([C])=[C][C][C]=[C][C][C]=[C];123.1169:[C]([C])[C][C][C]=[C][C][C]=[C];125.0966:[C]([C])[C][C][C][C][C][C]=O;127.1119:[C]([C])[C][C][C][C][C][C]=O;133.0859:[C]([C])[C]O[C][C]([C][O])[O];135.1169:[C]([C])[C]=[C][C][C]=[C][C][C]=[C];137.1325:[C]([C])[C][C][C][C]=[C][C][C]=[C];161.1325:[C]([C])[C][C][C]=[C][C][C]=[C][C][C]=[C];163.1462:[C]([C])[C][C][C]=[C][C][C]=[C][C][C]=[C];209.1158:[C]([C])=[C][C][C][C][C][C][C]C(=O)O[C][C][O];333.2485:[C]([C])[C][C][C]=[C][C][C]=[C][C][C]=[C][C][C][C][C][C][C]C(=O)O[C][C][O];349.271:[C]([C])[C][C][C][C]=[C][C][C]=[C][C][C]=[C][C][C][C][C][C][C]C(=O)O[C][C][O];350.2752:[C]([C])[C][C][C][C]=[C][C][C]=[C][C][C]=[C][C][C][C][C][C][C]C(=O)O[C][C][O];351.2798:[C]([C])[C][C][C]=[C][C][C]=[C][C][C]=[C][C][C][C][C][C][C][C]O[C][C]([C][O])[O] 380.29265976 CNP0009484 C23H40O4 67.0539:[C5H6]+H+;81.0705:[C6H8]+H+;83.0855:[C6H10]+H+;89.0599:[C4H6O2+2H]+H+;95.0861:[C7H10]+H+;97.0639:[C6H10O-H]+;97.1003:[C7H13]+;107.0858:[C8H10]+H+;109.101:[C8H12]+H+;119.0851:[C9H12-H]+;121.0995:[C9H12]+H+;123.1169:[C9H14]+H+;125.0966:[C8H13O]+;127.1119:[C8H13O+H]+H+;133.0859:[C6H11O3+H]+H+;135.1169:[C10H14]+H+;137.1325:[C10H17]+;161.1325:[C12H18-H]+;163.1462:[C12H18]+H+;209.1158:[C12H19O3-2H]+;333.2485:[C21H33O3]+;349.271:[C22H36O3]+H+;350.2752:[C22H36O3+H]+H+;351.2798:[C22H37O3+H]+H+ UHFFFAOYSA LERKRWCYZNDWFH 470.9153167394686 67.0539_50.5;81.0705_94.5;83.0855_83.8;89.0599_75.2;95.0861_204.1;97.0639_89.2;97.1003_50.5;107.0858_69.8;109.101_118.2;119.0851_55.9;121.0995_52.6;123.1169_96.7;125.0966_74.1;127.1119_118.2;133.0859_56.9;135.1169_82.7;137.1325_97.8;161.1325_68.7;163.1462_44.0;209.1158_88.1;333.2485_50.5;349.271_999.0;350.2752_300.8;351.2798_54.8 24 47 1460 1460_CNP0009484 0.9647667301871308 0.9837660489399876 InChI=1S/C23H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)27-22(20-24)21-25/h6-7,9-10,12-13,22,24-25H,2-5,8,11,14-21H2,1H3 696.0;696.0;696.0;696.0;908.0;696.0;808.0;348.0;348.0;448.0;696.0;1191.0;696.0;796.0;696.0;696.0;972.0;1072.0;1191.0;696.0;348.0;796.0;696.0;896.0 2 67.0539:[C](=[C])[C][C]=[C];81.0705:[C]([C])=[C][C][C]=[C];83.0855:[C]([C])[C][C][C]=[C];89.0599:[C]([C])[C]C(=O)[O];95.0861:[C]([C])[C]=[C][C][C]=[C];97.0639:[C]([C])[C][C][C][C]=O;97.1003:[C]([C])[C][C][C][C]=[C];107.0858:[C](=[C])[C][C]=[C][C][C]=[C];109.101:[C]([C])[C][C]=[C][C][C]=[C];119.0851:[C]([C])=[C][C][C]=[C][C][C]=[C];121.0995:[C]([C])=[C][C][C]=[C][C][C]=[C];123.1169:[C]([C])[C][C][C]=[C][C][C]=[C];125.0966:[C]([C])[C][C][C][C][C][C]=O;127.1119:[C]([C])[C][C][C][C][C][C]=O;133.0859:[C]([C])[C]O[C]([C][O])[C][O];135.1169:[C]([C])[C]=[C][C][C]=[C][C][C]=[C];137.1325:[C]([C])[C][C][C][C]=[C][C][C]=[C];161.1325:[C]([C])[C][C][C]=[C][C][C]=[C][C][C]=[C];163.1462:[C]([C])[C][C][C]=[C][C][C]=[C][C][C]=[C];209.1158:[C]([C])=[C][C][C][C][C][C][C]C(=O)O[C][C][O];333.2485:[C]([C])[C][C][C]=[C][C][C]=[C][C][C]=[C][C][C][C][C][C][C]C(=O)O[C][C][O];349.271:[C]([C])[C][C][C][C]=[C][C][C]=[C][C][C]=[C][C][C][C][C][C][C]C(=O)O[C][C][O];350.2752:[C]([C])[C][C][C][C]=[C][C][C]=[C][C][C]=[C][C][C][C][C][C][C]C(=O)O[C][C][O];351.2798:[C]([C])[C][C][C]=[C][C][C]=[C][C][C]=[C][C][C][C][C][C][C][C]O[C]([C][O])[C][O] 380.29265976 CNP0001931 C23H40O4 67.0539:[C5H6]+H+;81.0705:[C6H8]+H+;83.0855:[C6H10]+H+;89.0599:[C4H6O2+2H]+H+;95.0861:[C7H10]+H+;97.0639:[C6H10O-H]+;97.1003:[C7H13]+;107.0858:[C8H10]+H+;109.101:[C8H12]+H+;119.0851:[C9H12-H]+;121.0995:[C9H12]+H+;123.1169:[C9H14]+H+;125.0966:[C8H13O]+;127.1119:[C8H13O+H]+H+;133.0859:[C6H11O3+H]+H+;135.1169:[C10H14]+H+;137.1325:[C10H17]+;161.1325:[C12H18-H]+;163.1462:[C12H18]+H+;209.1158:[C12H19O3-2H]+;333.2485:[C21H33O3]+;349.271:[C22H36O3]+H+;350.2752:[C22H36O3+H]+H+;351.2798:[C22H37O3+H]+H+ UHFFFAOYSA FHCHFKIVIFQBSC 470.89968134668766 67.0539_50.5;81.0705_94.5;83.0855_83.8;89.0599_75.2;95.0861_204.1;97.0639_89.2;97.1003_50.5;107.0858_69.8;109.101_118.2;119.0851_55.9;121.0995_52.6;123.1169_96.7;125.0966_74.1;127.1119_118.2;133.0859_56.9;135.1169_82.7;137.1325_97.8;161.1325_68.7;163.1462_44.0;209.1158_88.1;333.2485_50.5;349.271_999.0;350.2752_300.8;351.2798_54.8 24 47 1460 1460_CNP0001931 0.9673390641689043 0.9834020462452312 InChI=1S/C23H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)27-21-22(25)20-24/h6-7,9-10,14-15,22,24-25H,2-5,8,11-13,16-21H2,1H3 696.0;696.0;696.0;696.0;896.0;696.0;972.0;348.0;348.0;448.0;796.0;1191.0;696.0;1160.0;796.0;696.0;708.0;908.0;1191.0;696.0;348.0;796.0;696.0;896.0 2 67.0539:[C](=[C])[C][C]=[C];81.0705:[C]([C])=[C][C][C]=[C];83.0855:[C]([C])[C][C][C]=[C];89.0599:[C]([C])C(=O)O[C];95.0861:[C]([C])[C]=[C][C][C]=[C];97.0639:[C]([C])[C][C][C][C]=O;97.1003:[C]([C])[C][C][C][C]=[C];107.0858:[C]([C])[C][C]=[C][C][C]=[C];109.101:[C]([C])[C][C]=[C][C][C]=[C];119.0851:[C](=[C])[C][C]=[C][C][C][C][C];121.0995:[C]([C])[C][C][C]=[C][C][C]=[C];123.1169:[C]([C])[C][C][C]=[C][C][C]=[C];125.0966:[C]([C])=[C][C][C][C][C][C]=O;127.1119:[C]([C])=[C][C][C][C][C][C]=O;133.0859:[C]([C])[C]O[C][C]([C][O])[O];135.1169:[C](=[C])[C][C]=[C][C][C][C][C]=[C];137.1325:[C]([C])[C][C][C][C]=[C][C][C]=[C];161.1325:[C]([C])[C]=[C][C][C]=[C][C][C][C][C]=[C];163.1462:[C]([C])[C]=[C][C][C]=[C][C][C][C][C]=[C];209.1158:[C]([C])[C][C]=[C][C][C][C][C]C(=O)O[C][C][O];333.2485:[C]([C])[C][C][C]=[C][C][C]=[C][C][C][C][C]=[C][C][C][C][C]C(=O)O[C][C][O];349.271:[C]([C])[C][C][C][C]=[C][C][C]=[C][C][C][C][C]=[C][C][C][C][C]C(=O)O[C][C][O];350.2752:[C]([C])[C][C][C][C]=[C][C][C]=[C][C][C][C][C]=[C][C][C][C][C]C(=O)O[C][C][O];351.2798:[C]([C])[C][C][C]=[C][C][C]=[C][C][C][C][C]=[C][C][C][C][C][C]O[C][C]([C][O])[O] 380.29265976 CNP0324584 C23H40O4 67.0539:[C5H6]+H+;81.0705:[C6H8]+H+;83.0855:[C6H10]+H+;89.0599:[C4H6O2+2H]+H+;95.0861:[C7H10]+H+;97.0639:[C6H9O]+;97.1003:[C7H13]+;107.0858:[C8H12-H]+;109.101:[C8H12]+H+;119.0851:[C9H13-2H]+;121.0995:[C9H14-H]+;123.1169:[C9H14]+H+;125.0966:[C8H12O]+H+;127.1119:[C8H12O+2H]+H+;133.0859:[C6H11O3+H]+H+;135.1169:[C10H14]+H+;137.1325:[C10H17]+;161.1325:[C12H18-H]+;163.1462:[C12H18]+H+;209.1158:[C12H19O3-2H]+;333.2485:[C21H33O3]+;349.271:[C22H36O3]+H+;350.2752:[C22H36O3+H]+H+;351.2798:[C22H37O3+H]+H+ UHFFFAOYSA ZXOFEGZEHIJYKL 470.72544403370574 67.0539_50.5;81.0705_94.5;83.0855_83.8;89.0599_75.2;95.0861_204.1;97.0639_89.2;97.1003_50.5;107.0858_69.8;109.101_118.2;119.0851_55.9;121.0995_52.6;123.1169_96.7;125.0966_74.1;127.1119_118.2;133.0859_56.9;135.1169_82.7;137.1325_97.8;161.1325_68.7;163.1462_44.0;209.1158_88.1;333.2485_50.5;349.271_999.0;350.2752_300.8;351.2798_54.8 24 47 1460 1460_CNP0324584 0.9349806897106081 0.9769801412471408 InChI=1S/C23H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)27-21-22(25)20-24/h6-7,9-10,15-16,22,24-25H,2-5,8,11-14,17-21H2,1H3 696.0;696.0;696.0;696.0;896.0;696.0;708.0;348.0;348.0;448.0;796.0;1191.0;696.0;796.0;696.0;708.0;908.0;1191.0;796.0;348.0;796.0;696.0;896.0 2 67.0539:[C](=[C])[C][C]=[C];81.0705:[C]([C])=[C][C][C]=[C];83.0855:[C]([C])[C][C][C]=[C];89.0599:[C]([C])C(=O)O[C];95.0861:[C]([C])[C]=[C][C][C]=[C];97.0639:[C](=[C])[C][C][C][C]=O;97.1003:[C]([C])[C][C][C][C]=[C];107.0858:[C]([C])[C][C]=[C][C][C]=[C];109.101:[C]([C])[C][C]=[C][C][C]=[C];121.0995:[C]([C])[C][C][C]=[C][C][C]=[C];123.1169:[C]([C])[C][C][C]=[C][C][C]=[C];125.0966:[C]([C])[C]=[C][C][C][C][C]=O;127.1119:[C]([C])[C]=[C][C][C][C][C]=O;133.0859:[C]([C])[C]O[C][C]([C][O])[O];135.1169:[C]([C])[C][C][C]=[C][C][C]=[C][C];137.1325:[C]([C])[C][C][C][C]=[C][C][C]=[C];161.1325:[C]([C])=[C][C][C]=[C][C][C][C][C][C]=[C];163.1462:[C]([C])=[C][C][C]=[C][C][C][C][C][C]=[C];209.1158:[C]([C])[C][C][C]=[C][C][C][C]C(=O)O[C][C][O];333.2485:[C]([C])[C][C][C]=[C][C][C]=[C][C][C][C][C][C]=[C][C][C][C]C(=O)O[C][C][O];349.271:[C]([C])[C][C][C][C]=[C][C][C]=[C][C][C][C][C][C]=[C][C][C][C]C(=O)O[C][C][O];350.2752:[C]([C])[C][C][C][C]=[C][C][C]=[C][C][C][C][C][C]=[C][C][C][C]C(=O)O[C][C][O];351.2798:[C]([C])[C][C][C]=[C][C][C]=[C][C][C][C][C][C]=[C][C][C][C][C]O[C][C]([C][O])[O] 380.29265976 CNP0268751 C23H40O4 67.0539:[C5H6]+H+;81.0705:[C6H8]+H+;83.0855:[C6H10]+H+;89.0599:[C4H6O2+2H]+H+;95.0861:[C7H10]+H+;97.0639:[C6H8O]+H+;97.1003:[C7H13]+;107.0858:[C8H12-H]+;109.101:[C8H12]+H+;121.0995:[C9H14-H]+;123.1169:[C9H14]+H+;125.0966:[C8H12O]+H+;127.1119:[C8H12O+2H]+H+;133.0859:[C6H11O3+H]+H+;135.1169:[C10H16-H]+;137.1325:[C10H17]+;161.1325:[C12H18-H]+;163.1462:[C12H18]+H+;209.1158:[C12H19O3-2H]+;333.2485:[C21H33O3]+;349.271:[C22H36O3]+H+;350.2752:[C22H36O3+H]+H+;351.2798:[C22H37O3+H]+H+ UHFFFAOYSA ZYSYDSNRJKANFW 467.6514682439355 67.0539_50.5;81.0705_94.5;83.0855_83.8;89.0599_75.2;95.0861_204.1;97.0639_89.2;97.1003_50.5;107.0858_69.8;109.101_118.2;121.0995_52.6;123.1169_96.7;125.0966_74.1;127.1119_118.2;133.0859_56.9;135.1169_82.7;137.1325_97.8;161.1325_68.7;163.1462_44.0;209.1158_88.1;333.2485_50.5;349.271_999.0;350.2752_300.8;351.2798_54.8 23 47 1460 1460_CNP0268751 0.9230949665474276 0.9769474770318332 InChI=1S/C23H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)27-22(20-24)21-25/h6-7,9-10,15-16,22,24-25H,2-5,8,11-14,17-21H2,1H3 696.0;696.0;696.0;696.0;908.0;696.0;708.0;348.0;348.0;448.0;796.0;1191.0;696.0;796.0;696.0;708.0;908.0;1191.0;796.0;348.0;796.0;696.0;896.0 2 67.0539:[C](=[C])[C][C]=[C];81.0705:[C]([C])=[C][C][C]=[C];83.0855:[C]([C])[C][C][C]=[C];89.0599:[C]([C])[C]C(=O)[O];95.0861:[C]([C])[C]=[C][C][C]=[C];97.0639:[C](=[C])[C][C][C][C]=O;97.1003:[C]([C])[C][C][C][C]=[C];107.0858:[C]([C])[C][C]=[C][C][C]=[C];109.101:[C]([C])[C][C]=[C][C][C]=[C];121.0995:[C]([C])[C][C][C]=[C][C][C]=[C];123.1169:[C]([C])[C][C][C]=[C][C][C]=[C];125.0966:[C]([C])[C]=[C][C][C][C][C]=O;127.1119:[C]([C])[C]=[C][C][C][C][C]=O;133.0859:[C]([C])[C]O[C]([C][O])[C][O];135.1169:[C]([C])[C][C][C]=[C][C][C]=[C][C];137.1325:[C]([C])[C][C][C][C]=[C][C][C]=[C];161.1325:[C]([C])=[C][C][C]=[C][C][C][C][C][C]=[C];163.1462:[C]([C])=[C][C][C]=[C][C][C][C][C][C]=[C];209.1158:[C]([C])[C][C][C]=[C][C][C][C]C(=O)O[C][C][O];333.2485:[C]([C])[C][C][C]=[C][C][C]=[C][C][C][C][C][C]=[C][C][C][C]C(=O)O[C][C][O];349.271:[C]([C])[C][C][C][C]=[C][C][C]=[C][C][C][C][C][C]=[C][C][C][C]C(=O)O[C][C][O];350.2752:[C]([C])[C][C][C][C]=[C][C][C]=[C][C][C][C][C][C]=[C][C][C][C]C(=O)O[C][C][O];351.2798:[C]([C])[C][C][C]=[C][C][C]=[C][C][C][C][C][C]=[C][C][C][C][C]O[C]([C][O])[C][O] 380.29265976 CNP0271983 C23H40O4 67.0539:[C5H6]+H+;81.0705:[C6H8]+H+;83.0855:[C6H10]+H+;89.0599:[C4H6O2+2H]+H+;95.0861:[C7H10]+H+;97.0639:[C6H8O]+H+;97.1003:[C7H13]+;107.0858:[C8H12-H]+;109.101:[C8H12]+H+;121.0995:[C9H14-H]+;123.1169:[C9H14]+H+;125.0966:[C8H12O]+H+;127.1119:[C8H12O+2H]+H+;133.0859:[C6H11O3+H]+H+;135.1169:[C10H16-H]+;137.1325:[C10H17]+;161.1325:[C12H18-H]+;163.1462:[C12H18]+H+;209.1158:[C12H19O3-2H]+;333.2485:[C21H33O3]+;349.271:[C22H36O3]+H+;350.2752:[C22H36O3+H]+H+;351.2798:[C22H37O3+H]+H+ UHFFFAOYSA KXAFDKQQSSWDNZ 467.6358328511544 67.0539_50.5;81.0705_94.5;83.0855_83.8;89.0599_75.2;95.0861_204.1;97.0639_89.2;97.1003_50.5;107.0858_69.8;109.101_118.2;121.0995_52.6;123.1169_96.7;125.0966_74.1;127.1119_118.2;133.0859_56.9;135.1169_82.7;137.1325_97.8;161.1325_68.7;163.1462_44.0;209.1158_88.1;333.2485_50.5;349.271_999.0;350.2752_300.8;351.2798_54.8 23 47 1460 1460_CNP0271983 0.9233424784977157 0.9672417665994512 InChI=1S/C23H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)27-21-22(25)20-24/h9-10,12-13,15-16,22,24-25H,2-8,11,14,17-21H2,1H3 696.0;696.0;696.0;696.0;896.0;696.0;708.0;696.0;348.0;448.0;1191.0;696.0;696.0;796.0;696.0;696.0;1072.0;1191.0;696.0;696.0;796.0;696.0;696.0 2 67.0539:[C](=[C])[C][C]=[C];81.0705:[C]([C])=[C][C][C]=[C];83.0855:[C]([C])[C][C][C]=[C];89.0599:[C]([C])C(=O)O[C];95.0861:[C]([C])[C]=[C][C][C]=[C];97.0639:[C](=[C])[C][C][C][C]=O;97.1003:[C]([C])[C][C][C][C]=[C];107.0858:[C](=[C])[C][C]=[C][C][C]=[C];109.101:[C]([C])[C][C]=[C][C][C]=[C];119.0851:[C]([C])=[C][C][C]=[C][C][C]=[C];121.0995:[C]([C])=[C][C][C]=[C][C][C]=[C];123.1169:[C]([C])[C][C][C]=[C][C][C]=[C];125.0966:[C]([C])[C]=[C][C][C][C][C]=O;133.0859:[C]([C])[C]O[C][C]([C][O])[O];135.1169:[C]([C])[C]=[C][C][C]=[C][C][C]=[C];137.1325:[C]([C])[C][C][C][C]=[C][C][C]=[C];161.1325:[C]([C])[C][C][C]=[C][C][C]=[C][C][C]=[C];163.1462:[C]([C])[C][C][C]=[C][C][C]=[C][C][C]=[C];209.1158:[C]([C])=[C][C][C]=[C][C][C][C]C(=O)O[C][C][O];333.2485:[C]([C])[C][C][C][C][C][C]=[C][C][C]=[C][C][C]=[C][C][C][C]C(=O)O[C][C][O];349.271:[C]([C])[C][C][C][C][C][C][C]=[C][C][C]=[C][C][C]=[C][C][C][C]C(=O)O[C][C][O];350.2752:[C]([C])[C][C][C][C][C][C][C]=[C][C][C]=[C][C][C]=[C][C][C][C]C(=O)O[C][C][O];351.2798:[C]([C])[C][C][C][C][C][C]=[C][C][C]=[C][C][C]=[C][C][C][C][C]O[C][C]([C][O])[O] 380.29265976 CNP0054835 C23H40O4 67.0539:[C5H6]+H+;81.0705:[C6H8]+H+;83.0855:[C6H10]+H+;89.0599:[C4H6O2+2H]+H+;95.0861:[C7H10]+H+;97.0639:[C6H8O]+H+;97.1003:[C7H12]+H+;107.0858:[C8H10]+H+;109.101:[C8H12]+H+;119.0851:[C9H12-H]+;121.0995:[C9H12]+H+;123.1169:[C9H14]+H+;125.0966:[C8H11O+H]+H+;133.0859:[C6H11O3+H]+H+;135.1169:[C10H14]+H+;137.1325:[C10H16]+H+;161.1325:[C12H18-H]+;163.1462:[C12H18]+H+;209.1158:[C12H17O3]+;333.2485:[C21H33O3]+;349.271:[C22H36O3]+H+;350.2752:[C22H36O3+H]+H+;351.2798:[C22H37O3+H]+H+ UHFFFAOYSA NXOGCYSVLAIYAP 462.9899966233476 67.0539_50.5;81.0705_94.5;83.0855_83.8;89.0599_75.2;95.0861_204.1;97.0639_89.2;97.1003_50.5;107.0858_69.8;109.101_118.2;119.0851_55.9;121.0995_52.6;123.1169_96.7;125.0966_74.1;133.0859_56.9;135.1169_82.7;137.1325_97.8;161.1325_68.7;163.1462_44.0;209.1158_88.1;333.2485_50.5;349.271_999.0;350.2752_300.8;351.2798_54.8 23 47 1460 1460_CNP0054835 0.932070946729328 0.9672091023841438 InChI=1S/C23H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)27-22(20-24)21-25/h9-10,12-13,15-16,22,24-25H,2-8,11,14,17-21H2,1H3 696.0;696.0;696.0;696.0;908.0;696.0;708.0;696.0;348.0;448.0;1191.0;696.0;696.0;796.0;696.0;696.0;1072.0;1191.0;696.0;696.0;796.0;696.0;696.0 2 67.0539:[C](=[C])[C][C]=[C];81.0705:[C]([C])=[C][C][C]=[C];83.0855:[C]([C])[C][C][C]=[C];89.0599:[C]([C])[C]C(=O)[O];95.0861:[C]([C])[C]=[C][C][C]=[C];97.0639:[C](=[C])[C][C][C][C]=O;97.1003:[C]([C])[C][C][C][C]=[C];107.0858:[C](=[C])[C][C]=[C][C][C]=[C];109.101:[C]([C])[C][C]=[C][C][C]=[C];119.0851:[C]([C])=[C][C][C]=[C][C][C]=[C];121.0995:[C]([C])=[C][C][C]=[C][C][C]=[C];123.1169:[C]([C])[C][C][C]=[C][C][C]=[C];125.0966:[C]([C])[C]=[C][C][C][C][C]=O;133.0859:[C]([C])[C]O[C]([C][O])[C][O];135.1169:[C]([C])[C]=[C][C][C]=[C][C][C]=[C];137.1325:[C]([C])[C][C][C][C]=[C][C][C]=[C];161.1325:[C]([C])[C][C][C]=[C][C][C]=[C][C][C]=[C];163.1462:[C]([C])[C][C][C]=[C][C][C]=[C][C][C]=[C];209.1158:[C]([C])=[C][C][C]=[C][C][C][C]C(=O)O[C][C][O];333.2485:[C]([C])[C][C][C][C][C][C]=[C][C][C]=[C][C][C]=[C][C][C][C]C(=O)O[C][C][O];349.271:[C]([C])[C][C][C][C][C][C][C]=[C][C][C]=[C][C][C]=[C][C][C][C]C(=O)O[C][C][O];350.2752:[C]([C])[C][C][C][C][C][C][C]=[C][C][C]=[C][C][C]=[C][C][C][C]C(=O)O[C][C][O];351.2798:[C]([C])[C][C][C][C][C][C]=[C][C][C]=[C][C][C]=[C][C][C][C][C]O[C]([C][O])[C][O] 380.29265976 CNP0001932 C23H40O4 67.0539:[C5H6]+H+;81.0705:[C6H8]+H+;83.0855:[C6H10]+H+;89.0599:[C4H6O2+2H]+H+;95.0861:[C7H10]+H+;97.0639:[C6H8O]+H+;97.1003:[C7H12]+H+;107.0858:[C8H10]+H+;109.101:[C8H12]+H+;119.0851:[C9H12-H]+;121.0995:[C9H12]+H+;123.1169:[C9H14]+H+;125.0966:[C8H11O+H]+H+;133.0859:[C6H11O3+H]+H+;135.1169:[C10H14]+H+;137.1325:[C10H16]+H+;161.1325:[C12H18-H]+;163.1462:[C12H18]+H+;209.1158:[C12H17O3]+;333.2485:[C21H33O3]+;349.271:[C22H36O3]+H+;350.2752:[C22H36O3+H]+H+;351.2798:[C22H37O3+H]+H+ UHFFFAOYSA CRSKSGIHJXUIHD 462.9743612305666 67.0539_50.5;81.0705_94.5;83.0855_83.8;89.0599_75.2;95.0861_204.1;97.0639_89.2;97.1003_50.5;107.0858_69.8;109.101_118.2;119.0851_55.9;121.0995_52.6;123.1169_96.7;125.0966_74.1;133.0859_56.9;135.1169_82.7;137.1325_97.8;161.1325_68.7;163.1462_44.0;209.1158_88.1;333.2485_50.5;349.271_999.0;350.2752_300.8;351.2798_54.8 23 47 1460 1460_CNP0001932 0.933024452309379 0.9471404056578222 InChI=1S/C23H40O4/c1-16(13-21(26)27-18(14-24)15-25)10-12-23(5)17(2)8-9-19-20(23)7-6-11-22(19,3)4/h7,16-19,24-25H,6,8-15H2,1-5H3 1244.0;1244.0;960.0;696.0;908.0;1044.0;808.0;1044.0;348.0;448.0;796.0;1191.0;696.0;1244.0;796.0;696.0;1056.0;1156.0;796.0;696.0;1244.0;796.0;1156.0 2 67.0539:[C]([C])[C]([C])[C];81.0705:[C]([C])[C]([C])[C][C];83.0855:[C][C][C][C]([C])[C];89.0599:[C]([C])[C]C(=O)[O];95.0861:[C]([C][C][C]([C])[C])=[C];97.0639:[C][C][C]([C])[C][C]=O;97.1003:[C][C][C]([C])[C]([C])[C];107.0858:[C]=1[C][C]C([C])([C])[C][C]1;109.101:[C]=1[C][C]C([C])([C])[C][C]1;119.0851:[C]1[C][C]([C])[C]([C])C(=[C])[C]1;121.0995:[C]=1[C][C]C([C])([C])[C]([C])[C]1;123.1169:[C]=1[C][C]C([C])([C])[C]([C])[C]1;125.0966:[C]([C][C]([C])[C][C]=O)[C][C];127.1119:[C]([C][C]([C])[C][C]=O)[C][C];135.1169:[C]=1[C][C]C([C])([C])[C]([C][C])[C]1;137.1325:[C]=1[C][C]C([C])([C])[C]([C][C])[C]1;161.1325:[C]([C][C])=C1[C][C][C][C]([C])C1([C])[C];163.1462:[C]=1[C][C]C([C])([C])[C]([C][C][C][C])[C]1;183.1738:[C][C][C]([C])[C]([C])[C][C][C]([C])[C][C]=O;333.2485:[C]=1[C][C]C([C])([C])[C]2[C][C][C]([C])C([C])([C][C][C][C]C(=O)O[C][C][O])C12;349.271:[C]=1[C][C]C([C])([C])[C]2[C][C][C]([C])C([C])([C][C][C]([C])[C]C(=O)O[C][C][O])C12;350.2752:[C]=1[C][C]C([C])([C])[C]2[C][C][C]([C])C([C])([C][C][C]([C])[C]C(=O)O[C][C][O])C12;351.2798:[C]=1[C][C]C([C])([C])[C]2[C][C][C]([C])C([C])([C][C][C][C][C]O[C]([C][O])[C][O])C12 380.29265976 CNP0174907 C23H40O4 67.0539:[C5H9-2H]+;81.0705:[C6H11-2H]+;83.0855:[C6H11]+;89.0599:[C4H6O2+2H]+H+;95.0861:[C7H11]+;97.0639:[C6H10O-H]+;97.1003:[C7H13]+;107.0858:[C8H12-H]+;109.101:[C8H12]+H+;119.0851:[C9H13-2H]+;121.0995:[C9H14-H]+;123.1169:[C9H14]+H+;125.0966:[C8H13O]+;127.1119:[C8H13O+H]+H+;135.1169:[C10H16-H]+;137.1325:[C10H16]+H+;161.1325:[C12H19-2H]+;163.1462:[C12H20-H]+;183.1738:[C12H21O+H]+H+;333.2485:[C21H33O3]+;349.271:[C22H36O3]+H+;350.2752:[C22H36O3+H]+H+;351.2798:[C22H37O3+H]+H+ UHFFFAOYSA BJLPMYREWUOTSW 453.3680702799377 67.0539_50.5;81.0705_94.5;83.0855_83.8;89.0599_75.2;95.0861_204.1;97.0639_89.2;97.1003_50.5;107.0858_69.8;109.101_118.2;119.0851_55.9;121.0995_52.6;123.1169_96.7;125.0966_74.1;127.1119_118.2;135.1169_82.7;137.1325_97.8;161.1325_68.7;163.1462_44.0;183.1738_101.0;333.2485_50.5;349.271_999.0;350.2752_300.8;351.2798_54.8 23 47 1460 1460_CNP0174907 0.9744898454836695 0.9471404056578222 InChI=1S/C23H40O4/c1-16(13-21(26)27-15-18(25)14-24)10-12-23(5)17(2)8-9-19-20(23)7-6-11-22(19,3)4/h7,16-19,24-25H,6,8-15H2,1-5H3 1244.0;1244.0;960.0;696.0;908.0;1044.0;808.0;1044.0;348.0;448.0;796.0;1191.0;696.0;1244.0;796.0;696.0;1056.0;1156.0;796.0;696.0;1244.0;796.0;1156.0 2 67.0539:[C]([C])[C]([C])[C];81.0705:[C]([C])[C]([C])[C][C];83.0855:[C][C][C][C]([C])[C];89.0599:[C]([C])[C]C(=O)[O];95.0861:[C]([C][C][C]([C])[C])=[C];97.0639:[C][C][C]([C])[C][C]=O;97.1003:[C][C][C]([C])[C]([C])[C];107.0858:[C]=1[C][C]C([C])([C])[C][C]1;109.101:[C]=1[C][C]C([C])([C])[C][C]1;119.0851:[C]1[C][C]([C])[C]([C])C(=[C])[C]1;121.0995:[C]=1[C][C]C([C])([C])[C]([C])[C]1;123.1169:[C]=1[C][C]C([C])([C])[C]([C])[C]1;125.0966:[C]([C][C]([C])[C][C]=O)[C][C];127.1119:[C]([C][C]([C])[C][C]=O)[C][C];135.1169:[C]=1[C][C]C([C])([C])[C]([C][C])[C]1;137.1325:[C]=1[C][C]C([C])([C])[C]([C][C])[C]1;161.1325:[C]([C][C])=C1[C][C][C][C]([C])C1([C])[C];163.1462:[C]=1[C][C]C([C])([C])[C]([C][C][C][C])[C]1;183.1738:[C][C][C]([C])[C]([C])[C][C][C]([C])[C][C]=O;333.2485:[C]=1[C][C]C([C])([C])[C]2[C][C][C]([C])C([C])([C][C][C][C]C(=O)O[C][C][O])C12;349.271:[C]=1[C][C]C([C])([C])[C]2[C][C][C]([C])C([C])([C][C][C]([C])[C]C(=O)O[C][C][O])C12;350.2752:[C]=1[C][C]C([C])([C])[C]2[C][C][C]([C])C([C])([C][C][C]([C])[C]C(=O)O[C][C][O])C12;351.2798:[C]=1[C][C]C([C])([C])[C]2[C][C][C]([C])C([C])([C][C][C][C][C]O[C][C]([C][O])[O])C12 380.29265976 CNP0244134 C23H40O4 67.0539:[C5H9-2H]+;81.0705:[C6H11-2H]+;83.0855:[C6H11]+;89.0599:[C4H6O2+2H]+H+;95.0861:[C7H11]+;97.0639:[C6H10O-H]+;97.1003:[C7H13]+;107.0858:[C8H12-H]+;109.101:[C8H12]+H+;119.0851:[C9H13-2H]+;121.0995:[C9H14-H]+;123.1169:[C9H14]+H+;125.0966:[C8H13O]+;127.1119:[C8H13O+H]+H+;135.1169:[C10H16-H]+;137.1325:[C10H16]+H+;161.1325:[C12H19-2H]+;163.1462:[C12H20-H]+;183.1738:[C12H21O+H]+H+;333.2485:[C21H33O3]+;349.271:[C22H36O3]+H+;350.2752:[C22H36O3+H]+H+;351.2798:[C22H37O3+H]+H+ UHFFFAOYSA JTMLGRLVXYZNAO 453.3680702799377 67.0539_50.5;81.0705_94.5;83.0855_83.8;89.0599_75.2;95.0861_204.1;97.0639_89.2;97.1003_50.5;107.0858_69.8;109.101_118.2;119.0851_55.9;121.0995_52.6;123.1169_96.7;125.0966_74.1;127.1119_118.2;135.1169_82.7;137.1325_97.8;161.1325_68.7;163.1462_44.0;183.1738_101.0;333.2485_50.5;349.271_999.0;350.2752_300.8;351.2798_54.8 23 47 1460 1460_CNP0244134 0.9699135149862556 0.9404704034595204 InChI=1S/C23H40O4/c1-7-12-13-18(8-2)14-19(9-3)16-23(11-5)17-20(10-4)21(26-27-23)15-22(24)25-6/h12-13,16,18,20-21H,7-11,14-15,17H2,1-6H3 796.0;796.0;696.0;708.0;1156.0;796.0;1042.0;348.0;360.0;460.0;954.0;1256.0;796.0;1160.0;960.0;842.0;942.0;796.0;696.0;1256.0;942.0;1160.0 2 67.0539:[C]([C])[C][C]=[C];81.0705:[C]([C])[C][C]=[C][C];83.0855:[C]([C])[C][C]=[C][C];89.0599:[C]([C])[C]([C])O[O];95.0861:[C]([C])[C]([C]=[C][C])[C];97.0639:[C]([C])[C]([C])[C]([C])[O];97.1003:[C]([C])[C]=[C][C][C][C];107.0858:[C]([C])C([C])=[C][C][C][C];109.101:[C]([C])[C][C]C([C][C])=[C];121.0995:[C]([C])[C]([C]=[C])[C][C][C][C];123.1169:[C]([C])[C]([C]=[C])[C][C][C][C];125.0966:[C]([C])C([C])=[C][C]([C][C])[O];127.1119:[C]([C])C([C])=[C][C]([C][C])[O];135.1169:[C]([C])[C]([C]=[C])[C]C([C][C])=[C];137.1325:[C]([C])[C]([C]=[C])[C]C([C][C])=[C];163.1462:[C]([C])[C][C]C([C][C])=[C][C]([C][C])[C];183.1738:[C]([C])[C][C]C([C][C])=[C]C([C][C])([C])[O];197.0763:[C]([C])C1([C])[C][C][C]([C]C(=O)O[C])OO1;333.2485:[C]([C])[C]([C]=[C][C])[C]C([C][C])=[C]C1([C][C])[C][C]([C][C])[C]([C][C]=O)OO1;349.271:[C]([C])[C]=[C][C]([C][C])[C]C([C][C])=[C]C1([C][C])[C][C]([C][C])[C]([C][C]=O)OO1;350.2752:[C]([C])[C]=[C][C]([C][C])[C]C([C][C])=[C]C1([C][C])[C][C]([C][C])[C]([C][C]=O)OO1;351.2798:[C]([C])[C]([C]=[C][C])[C]C([C][C])=[C]C([C][C])([C][C]([C][C])[C][C]C(=O)O[C])[O] 380.29265976 CNP0108331 C23H40O4 67.0539:[C5H8-H]+;81.0705:[C6H10-H]+;83.0855:[C6H10]+H+;89.0599:[C4H7O2+H]+H+;95.0861:[C7H12-H]+;97.0639:[C6H11O-2H]+;97.1003:[C7H13]+;107.0858:[C8H13-2H]+;109.101:[C8H14-H]+;121.0995:[C9H15-2H]+;123.1169:[C9H15]+;125.0966:[C8H13O]+;127.1119:[C8H13O+H]+H+;135.1169:[C10H16-H]+;137.1325:[C10H16]+H+;163.1462:[C12H21-2H]+;183.1738:[C12H21O+H]+H+;197.0763:[C10H15O4-2H]+;333.2485:[C21H33O3]+;349.271:[C22H36O3]+H+;350.2752:[C22H36O3+H]+H+;351.2798:[C22H37O3+H]+H+ UHFFFAOYSA PAXJPQSBALSCDZ 450.1753377058198 67.0539_50.5;81.0705_94.5;83.0855_83.8;89.0599_75.2;95.0861_204.1;97.0639_89.2;97.1003_50.5;107.0858_69.8;109.101_118.2;121.0995_52.6;123.1169_96.7;125.0966_74.1;127.1119_118.2;135.1169_82.7;137.1325_97.8;163.1462_44.0;183.1738_101.0;197.0763_48.3;333.2485_50.5;349.271_999.0;350.2752_300.8;351.2798_54.8 22 47 1460 1460_CNP0108331 1.0 0.9266700152215366 InChI=1S/C23H40O4/c1-5-6-14-17-23(26)19(3)18(2)22(25)20(23)15-12-10-8-7-9-11-13-16-21(24)27-4/h20,26H,5-17H2,1-4H3 1244.0;1156.0;708.0;796.0;448.0;1244.0;708.0;796.0;360.0;460.0;796.0;1520.0;1244.0;1244.0;708.0;808.0;1156.0;1056.0;1044.0;1256.0 2 67.0539:[C]([C])[C][C][C];81.0705:[C]([C])[C][C][C][C];83.0855:[C][C][C][C][C][C];89.0599:[C]([C])C(=O)O[C];95.0861:[C]([C][C])[C][C][C][C];97.0639:[C]([C])[C][C][C][C]=O;97.1003:[C]([C][C][C][C][C])[C];107.0858:[C]([C])[C][C][C][C][C][C];109.101:[C]([C][C][C])[C][C][C][C];123.1169:[C]([C][C][C][C])[C][C][C][C];125.0966:[C]([C][C][C][C][C][C]=O)[C];127.1119:[C]([C][C][C][C][C][C]=O)[C];135.1169:[C]([C])[C][C][C][C]C([C])=[C][C];137.1325:[C]([C])[C][C][C][C]C([C])=[C][C];183.1738:[C]([C])[C][C][C][C]([C][C][C][C][C][C])[O];209.1158:[C]([C][C][C][C][C]C(=O)[O])[C][C][C][C][C]=O;333.2485:[C]([C])[C][C]C1(C([C])=C([C])C([C]1[C][C][C][C][C][C][C][C][C][C]=O)=O)[O];349.271:[C]([C])[C][C][C]C1(C([C])=C([C])C([C]1[C][C][C][C][C][C][C][C][C][C]=O)=O)[O];350.2752:[C]([C])[C][C][C]C1(C([C])=C([C])C([C]1[C][C][C][C][C][C][C][C][C][C]=O)=O)[O];351.2798:[C]([C])[C][C][C]C(C([C])=[C][C])([C][C][C][C][C][C][C][C][C][C]C(=O)O[C])[O] 380.29265976 CNP0316518 C23H40O4 67.0539:[C5H9-2H]+;81.0705:[C6H10-H]+;83.0855:[C6H12-H]+;89.0599:[C4H7O2+H]+H+;95.0861:[C7H13-2H]+;97.0639:[C6H9O]+;97.1003:[C7H14-H]+;107.0858:[C8H13-2H]+;109.101:[C8H15-2H]+;123.1169:[C9H17-2H]+;125.0966:[C8H13O]+;127.1119:[C8H13O+H]+H+;135.1169:[C10H16-H]+;137.1325:[C10H16]+H+;183.1738:[C12H23O]+;209.1158:[C12H19O3-2H]+;333.2485:[C21H33O3]+;349.271:[C22H36O3]+H+;350.2752:[C22H36O3+H]+H+;351.2798:[C22H40O3-H]+ UHFFFAOYSA JSWYFKIISCJFEZ 443.5695004432618 67.0539_50.5;81.0705_94.5;83.0855_83.8;89.0599_75.2;95.0861_204.1;97.0639_89.2;97.1003_50.5;107.0858_69.8;109.101_118.2;123.1169_96.7;125.0966_74.1;127.1119_118.2;135.1169_82.7;137.1325_97.8;183.1738_101.0;209.1158_88.1;333.2485_50.5;349.271_999.0;350.2752_300.8;351.2798_54.8 20 47 1460 1460_CNP0316518 0.9784347842143627 0.9069719873529736 InChI=1S/C23H40O4/c1-16(15-20(25)26-7)9-10-19-22(5)13-8-12-21(3,4)18(22)11-14-23(19,6)27-17(2)24/h16,18-19H,8-15H2,1-7H3 1244.0;1244.0;796.0;708.0;896.0;1492.0;708.0;1044.0;360.0;460.0;1191.0;1244.0;1044.0;1244.0;796.0;1539.0;1439.0;1244.0;796.0;1244.0;1156.0 2 67.0539:[C]([C][C][C])[C];81.0705:[C]([C][C]([C])[C])[C];83.0855:[C]([C][C])[C]([C])[C];89.0599:[C][C]C(=O)O[C];95.0861:[C]([C])[C]([C])[C][C][C];97.0639:[C][C][C]([C])[C][C]=O;97.1003:[C]([C])C([C])([C])[C][C];107.0858:[C]1[C][C][C]([C])[C][C]1[C];109.101:[C]1[C][C][C]([C])[C][C]1[C];121.0995:[C]1[C][C][C]([C])[C]([C])[C]1[C];123.1169:[C]1[C][C][C]([C])[C]C1([C])[C];125.0966:[C]([C][C]([C])[C][C]O[C])[C];127.1119:[C]([C][C]([C])[C][C]O[C])[C];135.1169:[C]1[C][C][C]([C])[C]([C][C])[C]1[C];137.1325:[C]1[C][C][C]([C])[C]([C])C1([C])[C];163.1462:[C]1[C][C]C([C])([C]([C])C1([C])[C])[C][C];209.1158:[C]([C][C]([C])[C][C]=O)[C]C([C])([C])OC([C])=O;333.2485:[C]([C][C][C][C]=O)[C]1C2([C])[C][C][C]C([C])([C])[C]2[C][C]C1([C])OC([C])=O;349.271:[C]([C][C]([C])[C][C]=O)[C]1C2([C])[C][C][C]C([C])([C])[C]2[C][C]C1([C])OC([C])=O;350.2752:[C]([C][C]([C])[C][C]=O)[C]1C2([C])[C][C][C]C([C])([C])[C]2[C][C]C1([C])OC([C])=O;351.2798:[C]([C][C][C]C(=O)O[C])[C]1C2([C])[C][C][C]C([C])([C])[C]2[C][C]C1([C])O[C][C] 380.29265976 CNP0069944 C23H40O4 67.0539:[C5H9-2H]+;81.0705:[C6H11-2H]+;83.0855:[C6H12-H]+;89.0599:[C4H6O2+2H]+H+;95.0861:[C7H12-H]+;97.0639:[C6H9O]+;97.1003:[C7H13]+;107.0858:[C8H13-2H]+;109.101:[C8H13]+;121.0995:[C9H15-2H]+;123.1169:[C9H16-H]+;125.0966:[C8H14O-H]+;127.1119:[C8H14O]+H+;135.1169:[C10H17-2H]+;137.1325:[C10H18-H]+;163.1462:[C12H21-2H]+;209.1158:[C12H18O3-H]+;333.2485:[C21H33O3]+;349.271:[C22H36O3]+H+;350.2752:[C22H36O3+H]+H+;351.2798:[C22H37O3+H]+H+ UHFFFAOYSA YNPBDPNRISRTMD 434.1406377004795 67.0539_50.5;81.0705_94.5;83.0855_83.8;89.0599_75.2;95.0861_204.1;97.0639_89.2;97.1003_50.5;107.0858_69.8;109.101_118.2;121.0995_52.6;123.1169_96.7;125.0966_74.1;127.1119_118.2;135.1169_82.7;137.1325_97.8;163.1462_44.0;209.1158_88.1;333.2485_50.5;349.271_999.0;350.2752_300.8;351.2798_54.8 21 47 1460 1460_CNP0069944 0.980297660053029 0.8850537387657802 InChI=1S/C23H40O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-23(26)19-17-20(24)21(23)22(25)27-2/h17,19,21,26H,3-16,18H2,1-2H3 1044.0;796.0;708.0;1044.0;796.0;360.0;460.0;1044.0;348.0;796.0;808.0;1044.0 2 83.0855:[C]([C])[C][C][C][C];97.0639:[C]([C])[C][C]([C]=[C])[O];97.1003:[C]([C])[C][C][C][C][C];125.0966:[C]([C])[C][C][C][C]([C]=[C])[O];127.1119:[C]([C])[C][C][C][C][C][C][O];183.1738:[C]([C])[C][C][C][C][C][C][C][C][C][C][O];197.0763:[C]([C])[C]C1([C]=[C]C([C]1C(=O)O[C])=O)[O];209.1158:[C]([C])[C][C][C][C]C1([C]=[C]C([C]1[C]=O)=O)[O];333.2485:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C]C1([C]=[C]C([C]1[C]=O)=O)[O];349.271:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C]C1([C]=[C]C([C]1[C]=O)=O)[O];350.2752:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C]C1([C]=[C]C([C]1[C]=O)=O)[O];351.2798:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C]C([C]=[C])([C]C(=O)O[C])[O] 380.29265976 CNP0277713 C23H40O4 83.0855:[C6H12-H]+;97.0639:[C6H9O]+;97.1003:[C7H14-H]+;125.0966:[C8H13O]+;127.1119:[C8H15O]+;183.1738:[C12H23O]+;197.0763:[C10H13O4]+;209.1158:[C12H15O3+H]+H+;333.2485:[C21H33O3]+;349.271:[C22H36O3]+H+;350.2752:[C22H36O3+H]+H+;351.2798:[C22H40O3-H]+ UHFFFAOYSA KWZRXBBTMLZDDX 423.6490210335817 83.0855_83.8;97.0639_89.2;97.1003_50.5;125.0966_74.1;127.1119_118.2;183.1738_101.0;197.0763_48.3;209.1158_88.1;333.2485_50.5;349.271_999.0;350.2752_300.8;351.2798_54.8 12 47 1460 1460_CNP0277713 0.9340584324524012 0.8800550005678138 InChI=1S/C23H40O4/c1-3-4-5-6-7-8-9-10-11-12-20(24)18-21(25)15-13-19-14-16-22(26)23(17-19)27-2/h14,16-17,20-21,24-26H,3-13,15,18H2,1-2H3 1572.0;1672.0;796.0;708.0;696.0;1572.0;796.0;360.0;460.0;920.0;1672.0;796.0;796.0;1772.0;808.0 2 67.0539:[C][C]c([c])[c];81.0705:[C][C]c([c][c])[c];83.0855:[C]([C])[C][C][C][C];89.0599:[C]([C])([C][C][O])[O];97.0639:[C]([C][c][c])[C]([C])[O];97.1003:[C]([C])[C][C][C][C][C];125.0966:[C]([C]c([c][c])[c])[C]([C])[O];127.1119:[C]([C])[C][C][C][C][C][C][O];183.1738:[C]([C])[C][C][C][C][C][C][C][C][C]([C])[O];197.0763:[C]([C][c][c]c([c][O])O[C])[C]([C][C][O])[O];209.1158:[C]([C]c1[c][c]c([c][c]1)[O])[C]([C][C]([C])[O])[O];333.2485:[C]([C])[C][C][C][C][C][C][C][C][C]([C][C]([C][C]c1[c][c]c([c][c]1)[O])[O])[O];349.271:[C]([C])[C][C][C][C][C][C][C][C][C][C]([C][C]([C][C]c1[c][c]c([c][c]1)[O])[O])[O];350.2752:[C]([C])[C][C][C][C][C][C][C][C][C][C]([C][C]([C][C]c1[c][c]c([c][c]1)[O])[O])[O];351.2798:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C]([C][C]c1[c][c]c(c([c]1)[O])[O])[O] 380.29265976 CNP0413121 C23H40O4 67.0539:[C5H6]+H+;81.0705:[C6H7+H]+H+;83.0855:[C6H12-H]+;89.0599:[C4H8O2]+H+;97.0639:[C6H9O]+;97.1003:[C7H14-H]+;125.0966:[C8H11O+H]+H+;127.1119:[C8H16O-H]+;183.1738:[C12H24O-H]+;197.0763:[C10H15O4-2H]+;209.1158:[C12H15O3+H]+H+;333.2485:[C21H33O3]+;349.271:[C22H36O3]+H+;350.2752:[C22H36O3+H]+H+;351.2798:[C22H36O3+2H]+H+ UHFFFAOYSA HWCBBIAYOKOIHB 421.2562730554479 67.0539_50.5;81.0705_94.5;83.0855_83.8;89.0599_75.2;97.0639_89.2;97.1003_50.5;125.0966_74.1;127.1119_118.2;183.1738_101.0;197.0763_48.3;209.1158_88.1;333.2485_50.5;349.271_999.0;350.2752_300.8;351.2798_54.8 15 47 1460 1460_CNP0413121 0.8344975801822845 0.8790259361659181 InChI=1S/C23H40O4/c1-5-6-15-20-22(25)18(2)19(3)23(20,26)17-14-12-10-8-7-9-11-13-16-21(24)27-4/h20,26H,5-17H2,1-4H3 1439.0;1539.0;708.0;796.0;448.0;708.0;796.0;360.0;460.0;796.0;1903.0;1703.0;708.0;808.0;1539.0;1439.0;1044.0 2 67.0539:C([C])(=[C][C])[C];81.0705:[C]([C])[C][C][C][C];83.0855:[C]([C])[C][C][C][C];89.0599:[C]([C])C(=O)O[C];97.0639:[C]([C])[C][C][C][C]=O;97.1003:[C]([C][C])[C][C][C][C];107.0858:[C]([C])[C][C][C][C][C][C];109.101:[C]([C])[C][C][C][C][C][C];125.0966:[C]([C][C][C][C][C][C]=O)[C];127.1119:[C]([C][C][C][C][C][C]=O)[C];135.1169:[C]([C])[C][C][C][C]C([C])=[C][C];137.1325:[C]([C])[C][C][C][C]C([C])=[C][C];183.1738:[C]([C])[C][C][C][C]([C][C][C][C][C][C])[O];333.2485:[C]([C])[C][C]1C(C([C])=C([C])C1([C][C][C][C][C][C][C][C][C][C][C]=O)[O])=O;349.271:[C]([C])[C][C][C]1C(C([C])=C([C])C1([C][C][C][C][C][C][C][C][C][C][C]=O)[O])=O;350.2752:[C]([C])[C][C][C]1C(C([C])=C([C])C1([C][C][C][C][C][C][C][C][C][C][C]=O)[O])=O;351.2798:[C]([C])[C][C][C]C([C][C][C][C][C][C][C][C][C][C]C(=O)O[C])(C([C])=[C][C])[O] 380.29265976 CNP0104069 C23H40O4 67.0539:[C5H6]+H+;81.0705:[C6H10-H]+;83.0855:[C6H12-H]+;89.0599:[C4H7O2+H]+H+;97.0639:[C6H9O]+;97.1003:[C7H14-H]+;107.0858:[C8H13-2H]+;109.101:[C8H13]+;125.0966:[C8H13O]+;127.1119:[C8H13O+H]+H+;135.1169:[C10H16-H]+;137.1325:[C10H16]+H+;183.1738:[C12H23O]+;333.2485:[C21H33O3]+;349.271:[C22H36O3]+H+;350.2752:[C22H36O3+H]+H+;351.2798:[C22H40O3-H]+ UHFFFAOYSA PLUNKSNKFNTCSV 420.7636903936859 67.0539_50.5;81.0705_94.5;83.0855_83.8;89.0599_75.2;97.0639_89.2;97.1003_50.5;107.0858_69.8;109.101_118.2;125.0966_74.1;127.1119_118.2;135.1169_82.7;137.1325_97.8;183.1738_101.0;333.2485_50.5;349.271_999.0;350.2752_300.8;351.2798_54.8 17 47 1460 1460_CNP0104069 0.956052052546628 0.7756575111726611 InChI=1S/C23H40O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(25)19-23(26)20-27-21(2)24/h7-8,10-11,23,26H,3-6,9,12-20H2,1-2H3 696.0;696.0;696.0;708.0;896.0;696.0;796.0;348.0;808.0;908.0;796.0;1191.0;696.0;796.0;696.0;796.0;696.0;908.0;796.0;348.0;796.0;896.0;908.0 2 67.0539:[C](=[C])[C][C]=[C];81.0705:[C]([C])=[C][C][C]=[C];83.0855:[C]([C])[C][C][C]=[C];89.0599:C([C])([C][C][O])=O;95.0861:[C]([C])[C]=[C][C][C]=[C];97.0639:[C]([C])[C][C][C][C]=O;97.1003:[C]([C])[C][C][C][C]=[C];107.0858:[C]([C])[C][C]=[C][C][C]=[C];109.101:[C]([C])[C][C]=[C][C][C]=[C];121.0995:[C]([C])[C][C][C]=[C][C][C]=[C];123.1169:[C]([C])[C][C][C]=[C][C][C]=[C];125.0966:[C]([C])[C][C][C][C][C][C]=O;127.1119:[C]([C])[C][C][C][C][C][C]=O;133.0859:[C]([C])C([C][C]([C][O])[O])=O;135.1169:[C]([C])[C][C][C]=[C][C][C]=[C][C];137.1325:[C]([C])[C][C][C][C]=[C][C][C]=[C];163.1462:[C]([C])[C][C][C]=[C][C][C]=[C][C][C][C];183.1738:[C]([C])=[C][C][C][C][C][C][C][C]C([C])=O;209.1158:[C]([C])[C][C][C][C]C([C][C][C]OC([C])=O)=O;333.2485:[C]([C])[C][C]=[C][C][C]=[C][C][C][C][C][C][C][C]C([C][C][C]OC([C])=O)=O;349.271:[C]([C])[C][C][C]=[C][C][C]=[C][C][C][C][C][C][C][C]C([C][C][C]OC([C])=O)=O;350.2752:[C]([C])[C][C][C]=[C][C][C]=[C][C][C][C][C][C][C][C]C([C][C][C]OC([C])=O)=O;351.2798:[C]([C])[C][C][C]=[C][C][C]=[C][C][C][C][C][C][C][C]C([C][C]([C]O[C][C])[O])=O 380.29265976 CNP0210654 C23H40O4 67.0539:[C5H6]+H+;81.0705:[C6H8]+H+;83.0855:[C6H10]+H+;89.0599:[C4H6O2+2H]+H+;95.0861:[C7H10]+H+;97.0639:[C6H10O-H]+;97.1003:[C7H13]+;107.0858:[C8H12-H]+;109.101:[C8H12]+H+;121.0995:[C9H14-H]+;123.1169:[C9H14]+H+;125.0966:[C8H14O-H]+;127.1119:[C8H14O]+H+;133.0859:[C6H10O3+2H]+H+;135.1169:[C10H16-H]+;137.1325:[C10H17]+;163.1462:[C12H20-H]+;183.1738:[C12H20O+2H]+H+;209.1158:[C12H19O3-2H]+;333.2485:[C21H33O3]+;349.271:[C22H35O3+H]+H+;350.2752:[C22H35O3+2H]+H+;351.2798:[C22H37O3+H]+H+ UHFFFAOYSA IBDVBNUJEGRVQN 371.2842857699113 67.0539_50.5;81.0705_94.5;83.0855_83.8;89.0599_75.2;95.0861_204.1;97.0639_89.2;97.1003_50.5;107.0858_69.8;109.101_118.2;121.0995_52.6;123.1169_96.7;125.0966_74.1;127.1119_118.2;133.0859_56.9;135.1169_82.7;137.1325_97.8;163.1462_44.0;183.1738_101.0;209.1158_88.1;333.2485_50.5;349.271_999.0;350.2752_300.8;351.2798_54.8 23 47 1460 1460_CNP0210654 0.8746017612476202 0.7605861598821024 InChI=1S/C23H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(24)18-23(27)19-21(25)16-17-22(23)26/h7-8,16-17,20-21,24-25,27H,2-6,9-15,18-19H2,1H3 796.0;796.0;696.0;708.0;1144.0;796.0;696.0;796.0;696.0;696.0;796.0;796.0;796.0;1144.0;796.0;696.0;1244.0;708.0 2 67.0539:[C]([C])[C][C]=[C];81.0705:[C]([C])[C][C][C]=[C];83.0855:[C]([C])[C][C][C]=[C];89.0599:[C]([C])([C][C][O])[O];95.0861:[C]([C])[C][C][C][C]=[C];97.1003:[C]([C])[C][C][C][C]=[C];109.101:[C]([C])[C][C][C][C]=[C][C];123.1169:[C]([C])[C][C][C][C]=[C][C][C];127.1119:[C]([C])[C][C][C][C][C][C][O];133.0859:[C]([C])([C][C]([C][C][O])[O])[O];137.1325:[C]([C])[C][C][C][C]=[C][C][C][C];183.1738:[C]([C])[C]=[C][C][C][C][C][C][C][C][C][O];197.0763:[C]([C])[C][C]([C][C](C([C]=[C][C][O])=O)[O])[O];209.1158:[C]([C])[C][C][C][C]C1([C][C]([C]=[C]C1=O)[O])[O];333.2485:[C]([C])[C][C][C]=[C][C][C][C][C][C][C][C][C][C]C1([C][C]([C]=[C]C1=O)[O])[O];349.271:[C]([C])[C][C][C][C][C]=[C][C][C][C][C][C][C][C][C]([C]C([C])(C([C]=[C])=O)[O])[O];350.2752:[C]([C])[C][C][C][C][C]=[C][C][C][C][C][C][C][C][C]([C]C([C])(C([C]=[C])=O)[O])[O];351.2798:[C]([C])[C][C][C][C][C]=[C][C][C][C][C][C][C][C][C]([C]C([C])(C([C]=[C])=O)[O])[O] 380.29265976 CNP0305190 C23H40O4 67.0539:[C5H8-H]+;81.0705:[C6H10-H]+;83.0855:[C6H10]+H+;89.0599:[C4H7O2+H]+H+;95.0861:[C7H12-H]+;97.1003:[C7H12]+H+;109.101:[C8H14-H]+;123.1169:[C9H16-H]+;127.1119:[C8H16O-H]+;133.0859:[C6H11O3+H]+H+;137.1325:[C10H18-H]+;183.1738:[C12H22O]+H+;197.0763:[C10H15O4-2H]+;209.1158:[C12H17O3]+;333.2485:[C21H33O3]+;349.271:[C22H38O3-H]+;350.2752:[C22H38O3]+;351.2798:[C22H38O3]+H+ UHFFFAOYSA NPJCCEQGXKZBJM 364.07007612338487 67.0539_50.5;81.0705_94.5;83.0855_83.8;89.0599_75.2;95.0861_204.1;97.1003_50.5;109.101_118.2;123.1169_96.7;127.1119_118.2;133.0859_56.9;137.1325_97.8;183.1738_101.0;197.0763_48.3;209.1158_88.1;333.2485_50.5;349.271_999.0;350.2752_300.8;351.2798_54.8 18 47 1460 1460_CNP0305190 0.9350411789828622 0.7530336996388551 InChI=1S/C23H40O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(25)19-23(26)20-27-21(2)24/h10-11,17-18,23,26H,3-9,12-16,19-20H2,1-2H3 796.0;796.0;696.0;708.0;908.0;796.0;696.0;696.0;808.0;908.0;1191.0;1160.0;796.0;796.0;696.0;696.0;896.0;796.0;696.0;796.0;796.0;708.0 2 67.0539:[C]([C])[C][C]=[C];81.0705:[C]([C])[C][C][C]=[C];83.0855:[C]([C])[C][C][C]=[C];89.0599:[C]([C][C]([C])[O])=O;95.0861:[C]([C])[C][C][C][C]=[C];97.0639:[C]([C])[C][C]=[C][C]=O;97.1003:[C]([C])[C][C][C][C]=[C];107.0858:[C](=[C])[C][C][C][C][C][C];109.101:[C]([C])[C][C][C][C][C]=[C];121.0995:[C](=[C])[C][C][C][C][C][C]=[C];123.1169:[C](=[C])[C][C][C][C][C][C]=[C];125.0966:[C]([C])[C][C][C][C]=[C][C]=O;127.1119:[C]([C])[C][C][C][C]=[C][C]=O;135.1169:[C]([C])=[C][C][C][C][C][C][C]=[C];137.1325:[C]([C])=[C][C][C][C][C][C][C]=[C];163.1462:[C]([C])[C][C]=[C][C][C][C][C][C][C]=[C];197.0763:[C]([C])[C][C]=[C]C([C][C]([C]O[C]=O)[O])=O;209.1158:[C]([C])[C][C][C]=[C]C([C][C][C]OC([C])=O)=O;333.2485:[C]([C])[C][C][C][C][C]=[C][C][C][C][C][C][C]=[C]C([C][C][C]OC([C])=O)=O;349.271:[C]([C])[C][C][C][C][C][C]=[C][C][C][C][C][C][C]=[C]C([C][C][C]OC([C])=O)=O;350.2752:[C]([C])[C][C][C][C][C][C]=[C][C][C][C][C][C][C]=[C]C([C][C][C]OC([C])=O)=O;351.2798:[C]([C])[C][C][C][C][C][C]=[C][C][C][C][C][C][C]=[C]C([C][C]([C]O[C][C])[O])=O 380.29265976 CNP0244294 C23H40O4 67.0539:[C5H8-H]+;81.0705:[C6H10-H]+;83.0855:[C6H10]+H+;89.0599:[C4H6O2+2H]+H+;95.0861:[C7H12-H]+;97.0639:[C6H8O]+H+;97.1003:[C7H12]+H+;107.0858:[C8H13-2H]+;109.101:[C8H14-H]+;121.0995:[C9H14-H]+;123.1169:[C9H14]+H+;125.0966:[C8H12O]+H+;127.1119:[C8H12O+2H]+H+;135.1169:[C10H16-H]+;137.1325:[C10H16]+H+;163.1462:[C12H20-H]+;197.0763:[C10H14O4-H]+;209.1158:[C12H17O3]+;333.2485:[C21H33O3]+;349.271:[C22H35O3+H]+H+;350.2752:[C22H35O3+2H]+H+;351.2798:[C22H37O3+H]+H+ UHFFFAOYSA RCVPNKIEBGIOFR 360.4549370100146 67.0539_50.5;81.0705_94.5;83.0855_83.8;89.0599_75.2;95.0861_204.1;97.0639_89.2;97.1003_50.5;107.0858_69.8;109.101_118.2;121.0995_52.6;123.1169_96.7;125.0966_74.1;127.1119_118.2;135.1169_82.7;137.1325_97.8;163.1462_44.0;197.0763_48.3;209.1158_88.1;333.2485_50.5;349.271_999.0;350.2752_300.8;351.2798_54.8 22 47 1460 1460_CNP0244294 0.8527032150414167 0.7526304120025594 InChI=1S/C23H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-23(27)21(25)18-17-20(24)22(23)26/h9-10,17-18,20,22,24,26-27H,2-8,11-16,19H2,1H3 796.0;796.0;696.0;708.0;1144.0;796.0;1244.0;696.0;796.0;696.0;696.0;796.0;796.0;1244.0;1044.0;1144.0;796.0;1144.0;708.0 2 67.0539:[C]([C])[C][C]=[C];81.0705:[C]([C])[C][C][C]=[C];83.0855:[C]([C])[C][C][C]=[C];89.0599:[C]([C])[C]([C][O])[O];95.0861:[C]([C])[C][C][C][C]=[C];97.0639:[C]([C])[C][C][C][C][O];97.1003:[C]([C])[C][C][C][C]=[C];109.101:[C]([C])[C][C][C][C][C]=[C];123.1169:[C]([C])[C][C][C][C][C][C]=[C];125.0966:[C]([C])[C][C][C][C][C][C][O];127.1119:[C]([C])[C][C][C][C][C][C][O];133.0859:[C]([C])[C][C]([C]([C][O])[O])[O];137.1325:[C]([C])[C][C][C][C][C][C]=[C][C];183.1738:[C]([C])[C]=[C][C][C][C][C][C][C][C][C][O];209.1158:[C]([C])[C][C][C][C]C1(C([C]=[C][C][C]1[O])=O)[O];333.2485:[C]([C])[C][C][C][C][C]=[C][C][C][C][C][C][C][C]C1(C([C]=[C][C][C]1[O])=O)[O];349.271:[C]([C])[C][C][C][C][C][C][C]=[C][C][C][C][C][C][C][C]C(C([C]=[C])=O)([C][O])[O];350.2752:[C]([C])[C][C][C][C][C][C][C]=[C][C][C][C][C][C][C][C]C(C([C]=[C])=O)([C][O])[O];351.2798:[C]([C])[C][C][C][C][C][C][C]=[C][C][C][C][C][C][C][C]C(C([C]=[C])=O)([C][O])[O] 380.29265976 CNP0298823 C23H40O4 67.0539:[C5H8-H]+;81.0705:[C6H10-H]+;83.0855:[C6H10]+H+;89.0599:[C4H7O2+H]+H+;95.0861:[C7H12-H]+;97.0639:[C6H11O-2H]+;97.1003:[C7H12]+H+;109.101:[C8H14-H]+;123.1169:[C9H16-H]+;125.0966:[C8H15O-2H]+;127.1119:[C8H15O]+;133.0859:[C6H11O3+H]+H+;137.1325:[C10H18-H]+;183.1738:[C12H21O+H]+H+;209.1158:[C12H17O3]+;333.2485:[C21H33O3]+;349.271:[C22H38O3-H]+;350.2752:[C22H38O3]+;351.2798:[C22H38O3]+H+ UHFFFAOYSA IYXBTKNDTJJVGH 360.2618951586239 67.0539_50.5;81.0705_94.5;83.0855_83.8;89.0599_75.2;95.0861_204.1;97.0639_89.2;97.1003_50.5;109.101_118.2;123.1169_96.7;125.0966_74.1;127.1119_118.2;133.0859_56.9;137.1325_97.8;183.1738_101.0;209.1158_88.1;333.2485_50.5;349.271_999.0;350.2752_300.8;351.2798_54.8 19 47 1460 1460_CNP0298823 0.9491989225557987 0.7393533086284196 InChI=1S/C23H40O4/c1-9-11-13(3)12-14(4)20(25)16(6)23-18(8)21(26)17(7)22(27-23)15(5)19(24)10-2/h12,14-18,21-23,26H,9-11H2,1-8H3 796.0;796.0;348.0;708.0;1156.0;796.0;696.0;696.0;796.0;696.0;696.0;1551.0;1291.0;1091.0;696.0;708.0;1551.0;1651.0;1244.0 2 67.0539:[C]([C])C([C])=[C];81.0705:C([C])([C])=[C][C][C];83.0855:[C]([C])[C]C([C])=[C];89.0599:[C]([C])([C][O])[C][O];95.0861:[C]([C])C([C])=[C][C][C];97.0639:[C]([C])=[C][C]([C])[C]=O;97.1003:[C]([C])C([C])=[C][C][C];109.101:[C]([C])[C][C]([C])[C][C][C];121.0995:[C]([C])[C]C([C])=[C][C]([C])[C];123.1169:[C]([C])[C]C([C])=[C][C]([C])[C];125.0966:[C]([C])C([C])=[C][C]([C])[C]=O;127.1119:[C]([C])C([C]([C])[C][C][C])=O;163.1462:[C]([C])[C]C([C])=[C][C]([C])[C][C]([C])[C];183.1738:[C]([C])[C]C([C])=[C][C]([C])[C][C]([C])[C][O];209.1158:[C]([C])C([C]([C])[C]O[C][C]([C])C([C][C])=O)=O;333.2485:[C]([C])C([C]([C])[C]1[C]([C])[C][C]([C])[C]([C]([C])C([C]([C])[C]=C([C])[C])=O)O1)=O;349.271:[C]([C])[C]C([C])=[C][C]([C])C([C]([C])[C]([C][C])O[C]([C]([C])C([C][C])=O)[C][C])=O;350.2752:[C]([C])[C]C([C])=[C][C]([C])C([C]([C])[C]([C][C])O[C]([C]([C])C([C][C])=O)[C][C])=O;351.2798:[C]([C])[C]C([C])=[C][C]([C])C([C]([C])[C]([C][C])O[C]([C]([C])C([C][C])=O)[C][C])=O 380.29265976 CNP0429568 C23H40O4 67.0539:[C5H8-H]+;81.0705:[C6H10-H]+;83.0855:[C6H11]+;89.0599:[C4H7O2+H]+H+;95.0861:[C7H12-H]+;97.0639:[C6H8O]+H+;97.1003:[C7H12]+H+;109.101:[C8H14-H]+;121.0995:[C9H15-2H]+;123.1169:[C9H15]+;125.0966:[C8H12O]+H+;127.1119:[C8H14O]+H+;163.1462:[C12H20-H]+;183.1738:[C12H20O+2H]+H+;209.1158:[C12H19O3-2H]+;333.2485:[C21H33O3]+;349.271:[C22H38O3-H]+;350.2752:[C22H38O3]+;351.2798:[C22H38O3]+H+ UHFFFAOYSA HNQNOHPGHHULEM 353.906538867536 67.0539_50.5;81.0705_94.5;83.0855_83.8;89.0599_75.2;95.0861_204.1;97.0639_89.2;97.1003_50.5;109.101_118.2;121.0995_52.6;123.1169_96.7;125.0966_74.1;127.1119_118.2;163.1462_44.0;183.1738_101.0;209.1158_88.1;333.2485_50.5;349.271_999.0;350.2752_300.8;351.2798_54.8 19 47 1460 1460_CNP0429568 0.8485923347334069 0.7313128180284609 InChI=1S/C23H40O4/c1-19(27-21(3)24)16-14-12-10-8-6-4-5-7-9-11-13-15-17-22-18-26-23(25)20(22)2/h19H,4-18H2,1-3H3 1044.0;1044.0;796.0;1256.0;448.0;1044.0;1056.0;796.0;808.0;708.0;708.0;1244.0;1044.0;1244.0;1044.0;1056.0;808.0;1244.0;1044.0;1244.0;808.0 2 67.0539:[C]([C])[C]=[C][C];81.0705:[C]([C])[C][C]=[C][C];83.0855:[C]([C])[C][C][C][C];89.0599:[C]([C])OC([C])=O;95.0861:[C]([C])[C][C][C]=[C][C];97.0639:[C]([C])C([C][O])=[C][C];97.1003:[C]([C])[C][C][C][C][C];107.0858:[C]([C])[C][C][C][C]=[C][C];109.101:[C]([C])[C][C][C][C]=[C][C];121.0995:[C]([C])[C][C][C][C][C]=[C][C];123.1169:[C]([C])[C][C][C][C][C]=[C][C];125.0966:[C]([C])[C][C]C([C][O])=[C][C];127.1119:[C]([C])[C][C][C][C][C]([C])[O];135.1169:[C]([C])[C][C][C][C][C][C]=[C][C];137.1325:[C]([C])[C][C][C][C][C][C]=[C][C];163.1462:[C]([C][C])[C][C][C][C][C][C][C]=[C][C];183.1738:[C]([C][C][C][C][C][C][C][C]([C])[O])[C][C];333.2485:[C]([C][C][C][C][C][C][C][C]OC([C])=O)[C][C][C][C][C][C][C]=C([C])[C]=O;349.271:[C]([C][C][C][C][C][C][C][C]([C])OC([C])=O)[C][C][C][C][C][C][C]=C([C])[C]=O;350.2752:[C]([C][C][C][C][C][C][C][C]([C])OC([C])=O)[C][C][C][C][C][C][C]=C([C])[C]=O;351.2798:[C]([C][C][C][C][C][C][C][C]([C])OC([C])=O)[C][C][C][C][C][C][C]=C([C])[C]=O 380.29265976 CNP0377863 C23H40O4 67.0539:[C5H7]+;81.0705:[C6H9]+;83.0855:[C6H12-H]+;89.0599:[C4H7O2+H]+H+;95.0861:[C7H11]+;97.0639:[C6H9O]+;97.1003:[C7H14-H]+;107.0858:[C8H13-2H]+;109.101:[C8H13]+;121.0995:[C9H15-2H]+;123.1169:[C9H15]+;125.0966:[C8H13O]+;127.1119:[C8H16O-H]+;135.1169:[C10H17-2H]+;137.1325:[C10H17]+;163.1462:[C12H21-2H]+;183.1738:[C12H24O-H]+;333.2485:[C21H35O3-2H]+;349.271:[C22H38O3-H]+;350.2752:[C22H38O3]+;351.2798:[C22H38O3]+H+ UHFFFAOYSA CEDQJGARUDHUHL 350.0577940714828 67.0539_50.5;81.0705_94.5;83.0855_83.8;89.0599_75.2;95.0861_204.1;97.0639_89.2;97.1003_50.5;107.0858_69.8;109.101_118.2;121.0995_52.6;123.1169_96.7;125.0966_74.1;127.1119_118.2;135.1169_82.7;137.1325_97.8;163.1462_44.0;183.1738_101.0;333.2485_50.5;349.271_999.0;350.2752_300.8;351.2798_54.8 21 47 1460 1460_CNP0377863 0.8758628378205477 0.68508062716641 InChI=1S/C26H37NO/c1-22(2)27(20-24-13-9-6-10-14-24)17-15-26(16-18-28-25(3,4)21-26)19-23-11-7-5-8-12-23/h5-14,22H,15-21H2,1-4H3/p+1 1324.0;1729.0;1256.0;808.0;708.0;796.0;708.0;1144.0;653.0;796.0;696.0;753.0;1101.0;348.0;1013.0 2 67.0539:[c]([c][c][c])[c];81.0705:[c]([c])c([c][c])[C];102.128:[C]([C])[N+]([C])[C]([C])[C];119.0851:[c]1[c][c][c]c([c]1)[C][C][C];121.0995:[c]1[c][c][c]c([c]1)[C][N+][C];125.0966:[C]1[C][C]([C])[C]C([C])([C])O1;127.1119:[C]1[C][C]([C])[C]C([C])([C])O1;133.0859:[c]1[c][c][c]c([c]1)[C][N+][C][C];161.1325:[c]1[c][c][c]c([c]1)[C]C([C][C])([C])[C];163.1462:[c]1[c][c][c]c([c]1)[C][N+]([C])[C]([C])[C];173.1329:[c]1[c][c][c]c([c]1)[C]C([C][C])([C][C])[C];333.2485:[c]1[c][c][c]c([c]1)[C]C([C][C][N+]([C]c2[c][c][c][c][c]2)[C][C])([C])[C][C]([C])[C];349.271:[c]1[c][c][c]c([c]1)[C]C([C][C][N+]([C]c2[c][c][c][c][c]2)[C]([C])[C])([C])[C][C]([C])[C];350.2752:[c]1[c][c][c]c([c]1)[C]C([C][C][N+]([C]c2[c][c][c][c][c]2)[C]([C])[C])([C])[C][C]([C])[C];351.2798:[c]1[c][c][c]c([c]1)[C]C([C][C][N+]([C]c2[c][c][c][c][c]2)[C]([C])[C])([C])[C][C]([C])[C] 380.29479125609 CNP0203796 C26H38NO+ 67.0539:[C5H5+H]+H+;81.0705:[C6H6+2H]+H+;102.128:[C6H14N+H]+H+;119.0851:[C9H9+H]+H+;121.0995:[C8H10N]+H+;125.0966:[C8H14O-H]+;127.1119:[C8H14O]+H+;133.0859:[C9H12N-H]+;161.1325:[C12H15+H]+H+;163.1462:[C11H17N]+;173.1329:[C13H17]+;333.2485:[C24H33N-2H]+;349.271:[C25H36N-H]+;350.2752:[C25H36N]+;351.2798:[C25H36N]+H+ UHFFFAOYSA ZBDGBIFHYULCMS 327.9278130985095 67.0539_50.5;81.0705_94.5;102.128_69.8;119.0851_55.9;121.0995_52.6;125.0966_74.1;127.1119_118.2;133.0859_56.9;161.1325_68.7;163.1462_44.0;173.1329_43.0;333.2485_50.5;349.271_999.0;350.2752_300.8;351.2798_54.8 15 47 1460 1460_CNP0203796 0.7413175331587768 0.6100938710118149 InChI=1S/C23H40O4/c1-6-7-8-9-10-11-12-13-14-21-15-20(23(24)27-21)16-22(26-19(4)5)17-25-18(2)3/h1,18-22H,7-17H2,2-5H3 348.0;348.0;448.0;348.0;1244.0;448.0;1068.0;1068.0;808.0;348.0;348.0;1256.0;1056.0;1745.0;348.0;808.0 2 67.0539:C(#[C])[C][C][C];81.0705:C(#[C])[C][C][C][C];83.0855:C(#[C])[C][C][C][C];95.0861:C(#[C])[C][C][C][C][C];97.0639:[C]([C])([C])O[C][C][C];97.1003:C(#[C])[C][C][C][C][C];109.101:C(#[C])[C][C][C][C][C][C];123.1169:C(#[C])[C][C][C][C][C][C][C];125.0966:[C]([C])[C][C][C][C][C][C][O];127.1119:[C]([C])[C][C][C][C][C][C][O];135.1169:[C]([C])[C][C][C][C][C][C][C][C];137.1325:C(#[C])[C][C][C][C][C][C][C][C];163.1462:C(#[C])[C][C][C][C][C][C][C][C][C][C];349.271:C(#[C])[C][C][C][C][C][C][C][C][C][C][C]([C][C]([C]O[C][C])O[C]([C])[C])[C]=O;350.2752:C(#[C])[C][C][C][C][C][C][C][C][C][C][C]([C][C]([C]O[C][C])O[C]([C])[C])[C]=O;351.2798:C(#[C])[C][C][C][C][C][C][C][C][C]([C][C][C][C]([C]O[C]([C])[C])O[C]([C])[C])[O] 380.29265976 CNP0080361 C23H40O4 67.0539:[C5H7]+;81.0705:[C6H9]+;83.0855:[C6H9+H]+H+;95.0861:[C7H11]+;97.0639:[C6H11O-2H]+;97.1003:[C7H11+H]+H+;109.101:[C8H13]+;123.1169:[C9H15]+;125.0966:[C8H15O-2H]+;127.1119:[C8H15O]+;135.1169:[C10H17-2H]+;137.1325:[C10H17]+;163.1462:[C12H20-H]+;349.271:[C22H37O3]+;350.2752:[C22H37O3]+H+;351.2798:[C22H40O3-H]+ UHFFFAOYSA UXKZOPYFVROQDL 292.0338730540562 67.0539_50.5;81.0705_94.5;83.0855_83.8;95.0861_204.1;97.0639_89.2;97.1003_50.5;109.101_118.2;123.1169_96.7;125.0966_74.1;127.1119_118.2;135.1169_82.7;137.1325_97.8;163.1462_44.0;349.271_999.0;350.2752_300.8;351.2798_54.8 16 47 1460 1460_CNP0080361 0.7574344372913562 1.0 InChI=1S/C15H22O2/c1-11(2)9-14(16)15(17)12(3)10-13-7-5-4-6-8-13/h4-5,7,9,12,15,17H,6,8,10H2,1-3H3 448.0;348.0;1244.0;908.0;708.0;448.0;1160.0;1244.0;796.0;808.0;796.0;348.0;448.0;908.0;708.0;348.0;348.0;448.0 2 57.0694:C([C])([C])=[C];91.0535:[C](=[C])[C]=[C][C][C][C];93.037:C([C])([C])=[C]C([C])=O;95.0482:C([C])([C])=[C]C([C])=O;95.0864:[C]1=[C][C][C]C(=[C]1)[C];111.0452:[C]([C])([C])[C](C([C])=O)[O];123.0439:[C]([C])([C][C]=[C])[C]([C]=O)[O];125.0601:[C]([C])=[C]C([C]([C][C])[O])=O;125.0955:C([C])([C])=[C]C([C][C][C])=O;135.0786:[C]1=[C][C][C]C(=[C]1)[C][C][C][O];141.0915:C([C])([C])=[C]C([C]([C][C])[O])=O;157.121:C([C])([C])=[C]C([C]([C]([C])[C])[O])=O;159.0807:[C]1=[C][C][C]C(=[C]1)[C][C]([C])[C][C]=O;161.0962:[C]1=[C][C][C]C(=[C]1)[C][C]([C])[C][C]=O;179.1064:[C]1=[C][C][C]C(=[C]1)[C][C]([C])[C]([C]=O)[O];180.1092:[C]1=[C][C][C]C(=[C]1)[C][C]([C])[C]([C]=O)[O];181.1119:[C]1=[C][C][C]C(=[C]1)[C][C]([C])[C]([C]=O)[O];219.1372:[C]1=[C][C][C]C(=[C]1)[C][C]([C])[C](C([C]=[C][C])=O)[O] 234.161979944 CNP0253506 C15H22O2 57.0694:[C4H7+H]+H+;91.0535:[C7H9-2H]+;93.037:[C6H7O-2H]+;95.0482:[C6H7O]+;95.0864:[C7H9+H]+H+;111.0452:[C6H9O2-2H]+;123.0439:[C7H9O2-2H]+;125.0601:[C7H10O2-H]+;125.0955:[C8H11O+H]+H+;135.0786:[C9H12O-H]+;141.0915:[C8H13O2]+;157.121:[C9H15O2+H]+H+;159.0807:[C11H13O-2H]+;161.0962:[C11H13O]+;179.1064:[C11H15O2]+;180.1092:[C11H15O2]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA ZKNLFTOBEMGDRP 327.0482439801163 57.0694_99.9;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;157.121_10.8;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 18 35 957 957_CNP0253506 0.922505321883315 0.9932687767373256 InChI=1S/C15H22O2/c1-10(2)5-8-14(16)12(4)13-7-6-11(3)15(17)9-13/h5-6,14,16H,7-9H2,1-4H3 448.0;1244.0;348.0;1244.0;960.0;796.0;1144.0;712.0;1044.0;1291.0;1244.0;1044.0;712.0;348.0;1144.0;908.0;708.0;348.0;348.0;448.0 2 57.0694:C([C])([C])=[C];79.0206:[C][C]=[C]C([C])=O;91.0535:[C]([C]=[C][C])[C]=[C][C];93.037:[C]1[C]=[C]C([C][C]1)=O;95.0482:[C][C]=C([C])C([C])=O;95.0864:[C]([C]=[C][C])[C]=[C][C];107.0502:[C]1[C]=C([C])C([C][C]1)=O;111.0452:C([C])(=[C][C][C]=O)[C][O];117.0714:[C]1[C]=C([C])[C][C]C1=[C][C];123.0439:C([C])(=[C][C][C]=O)[C]([C])[O];125.0601:C([C])(=[C][C][C]=O)[C]([C])[O];125.0955:[C]([C]=C([C])[C])[C]([C][C])[O];135.0786:[C]1[C]=C([C])C([C]C1=[C][C])=O;141.0915:C([C])(=C([C])[C][C]=O)[C]([C])[O];159.0807:[C]1[C]=C([C])C([C]C1=C([C])[C][C])=O;161.0962:[C]1[C]=C([C])C([C]C1=C([C])[C][C])=O;179.1064:[C]1[C]=C([C])C([C]C1=C([C])[C]([C])[O])=O;180.1092:[C]1[C]=C([C])C([C]C1=C([C])[C]([C])[O])=O;181.1119:[C]1[C]=C([C])C([C]C1=C([C])[C]([C])[O])=O;219.1372:[C]1[C]=C([C])C([C]C1=C([C])[C]([C][C]=[C][C])[O])=O 234.161979944 CNP0121640 C15H22O2 57.0694:[C4H7+H]+H+;79.0206:[C5H5O-2H]+;91.0535:[C7H9-2H]+;93.037:[C6H5O]+;95.0482:[C6H8O-H]+;95.0864:[C7H9+H]+H+;107.0502:[C7H8O-H]+;111.0452:[C6H7O2]+;117.0714:[C9H11-2H]+;123.0439:[C7H9O2-2H]+;125.0601:[C7H9O2]+;125.0955:[C8H14O-H]+;135.0786:[C9H11O]+;141.0915:[C8H11O2+H]+H+;159.0807:[C11H13O-2H]+;161.0962:[C11H13O]+;179.1064:[C11H15O2]+;180.1092:[C11H15O2]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA LKJQQYRLCYCQSR 324.8468092322205 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;117.0714_12.4;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 20 35 957 957_CNP0121640 0.9141703625095686 0.9854601421176824 InChI=1S/C15H22O2/c1-10(2)7-13(16)9-12(4)14-6-5-11(3)8-15(14)17/h5-6,8,12-13,16-17H,1,7,9H2,2-4H3 448.0;1672.0;348.0;808.0;696.0;896.0;1672.0;348.0;1772.0;708.0;1672.0;1572.0;348.0;1572.0;2036.0;908.0;708.0;348.0;348.0;448.0 2 57.0694:C(=[C])([C])[C];79.0206:[c][c][c][c][c][O];91.0535:[c]1[c]c([C])[c][c][c]1;93.037:[c]1[c][c][c]c([c]1)[O];95.0482:[c]1[c][c][c]c([c]1)[O];95.0864:[c]([c][c][C])[c][C][C];107.0502:[c]1[c]c([C])[c]c([c]1)[O];111.0452:[C]([C])([C][C][O])[c][c][O];117.0714:[c]1[c]c([C])[c][c]c1[C][C];125.0601:[C]([C])([C][C][O])c([c])[c][O];125.0955:[C](=[C])[C][C]([C][C]([C])[c])[O];135.0786:[c]1[c]c([C])[c]c(c1[C][C])[O];141.0915:[C]([C])([C][C]([C])[O])[c]c([c])[O];157.121:[C]([C])[C][C]([C][C]([C])[c][c][O])[O];159.0807:[c]1[c]c([C])[c]c(c1[C]([C])[C][C])[O];161.0962:[c]1[c]c([C])[c]c(c1[C]([C])[C][C])[O];179.1064:[c]1[c]c([C])[c]c(c1[C]([C])[C][C][O])[O];180.1092:[c]1[c]c([C])[c]c(c1[C]([C])[C][C][O])[O];181.1119:[c]1[c]c([C])[c]c(c1[C]([C])[C][C][O])[O];219.1372:[c]1[c]c([C])[c]c(c1[C]([C])[C][C]([C][C]=[C])[O])[O] 234.161979944 CNP0210291 C15H22O2 57.0694:[C4H7+H]+H+;79.0206:[C5H4O-H]+;91.0535:[C7H5+H]+H+;93.037:[C6H4O]+H+;95.0482:[C6H4O+2H]+H+;95.0864:[C7H9+H]+H+;107.0502:[C7H7O]+;111.0452:[C6H9O2-2H]+;117.0714:[C9H9]+;125.0601:[C7H10O2-H]+;125.0955:[C8H12O]+H+;135.0786:[C9H11O]+;141.0915:[C8H12O2]+H+;157.121:[C9H14O2+2H]+H+;159.0807:[C11H13O-2H]+;161.0962:[C11H13O]+;179.1064:[C11H15O2]+;180.1092:[C11H15O2]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA OVDFVUUIIKUOSJ 322.29300899198387 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;117.0714_12.4;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;157.121_10.8;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 20 35 957 957_CNP0210291 1.0 0.9839651333279342 InChI=1S/C15H22O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17-2/h4-11H,3,12-14H2,1-2H3 448.0;348.0;796.0;908.0;708.0;612.0;1072.0;808.0;796.0;1172.0;972.0;1355.0;972.0;612.0;1072.0;972.0;348.0;348.0;448.0 2 57.0694:[C]([C])[C]=[C];91.0535:[C]([C])=[C][C]=[C][C]=[C];93.037:[C](=[C])[C][C][C][C]=O;95.0482:[C](=[C])[C][C][C][C]=O;95.0864:[C]([C])[C]=[C][C]=[C][C];107.0502:[C]([C])=[C][C][C][C][C]=O;111.0452:[C](=[C])[C][C][C]C(=O)[O];117.0714:[C]([C])=[C][C]=[C][C]=[C][C]=[C];123.0439:[C]([C])=[C][C][C][C]C(=O)[O];125.0601:[C]([C])=[C][C][C][C]C(=O)[O];125.0955:[C]([C])=[C][C][C][C][C]O[C];135.0786:[C]([C])=[C][C]=[C][C][C][C][C]=O;141.0915:[C]([C])=[C][C][C][C]C(=O)O[C];159.0807:[C]([C])=[C][C]=[C][C]=[C][C][C][C][C]=O;161.0962:[C]([C])=[C][C]=[C][C]=[C][C][C][C][C]=O;179.1064:[C](=[C])[C]=[C][C]=[C][C][C][C]C(=O)O[C];180.1092:[C](=[C])[C]=[C][C]=[C][C][C][C]C(=O)O[C];181.1119:[C](=[C])[C]=[C][C]=[C][C][C][C]C(=O)O[C];219.1372:[C]([C])=[C][C]=[C][C]=[C][C]=[C][C][C][C]C(=O)O[C] 234.161979944 CNP0294173 C15H22O2 57.0694:[C4H7+H]+H+;91.0535:[C7H8-H]+;93.037:[C6H7O-2H]+;95.0482:[C6H7O]+;95.0864:[C7H10]+H+;107.0502:[C7H8O-H]+;111.0452:[C6H8O2-H]+;117.0714:[C9H10-H]+;123.0439:[C7H9O2-2H]+;125.0601:[C7H9O2]+;125.0955:[C8H12O]+H+;135.0786:[C9H10O]+H+;141.0915:[C8H12O2]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H12O]+H+;179.1064:[C11H15O2]+;180.1092:[C11H15O2]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA APBIACZYUBKFQE 321.8040689925619 57.0694_99.9;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;117.0714_12.4;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 19 35 957 957_CNP0294173 0.9059101557430687 0.9821608608332576 InChI=1S/C15H22O2/c1-11(2)7-8-14(9-12(3)4)17-15(16)10-13(5)6/h10,12,14H,1,9H2,2-6H3 348.0;348.0;808.0;808.0;708.0;708.0;808.0;796.0;696.0;796.0;808.0;896.0;896.0;1291.0;1091.0;348.0;348.0;448.0 2 57.0694:[C]([C])([C])[C];91.0535:C(#CC(=[C])[C])[C][C];93.037:C(#CC(=[C])[C])[C][O];95.0482:C(#CC(=[C])[C])[C][O];95.0864:C(#[C])[C][C][C]([C])[C];107.0502:C(#CC(=[C])[C])[C]([C])[O];111.0452:C([C])([C])=[C]C(=O)O[C];123.0439:C(#CC(=[C])[C])[C]O[C]=O;125.0601:C([C])([C])=[C]C(=O)O[C][C];135.0786:C(#C[C]=[C])[C]([C][C]([C])[C])[O];141.0915:C(#[C])[C]([C][C]([C])[C])O[C]=O;157.121:[C]([C])[C][C]OC([C]=C([C])[C])=O;159.0807:C(#CC(=[C])[C])[C]O[C][C]=C([C])[C];161.0962:C(#CC(=[C])[C])[C]O[C][C]=C([C])[C];179.1064:C(#CC(=[C])[C])[C]([C][C]([C])[C])O[C]=O;180.1092:C(#CC(=[C])[C])[C]([C][C]([C])[C])O[C]=O;181.1119:C(#CC(=[C])[C])[C]([C][C]([C])[C])O[C]=O;219.1372:C(#C[C]=[C])[C]([C][C]([C])[C])OC([C]=C([C])[C])=O 234.161979944 CNP0234778 C15H22O2 57.0694:[C4H9]+;91.0535:[C7H8-H]+;93.037:[C6H6O-H]+;95.0482:[C6H6O]+H+;95.0864:[C7H10]+H+;107.0502:[C7H8O-H]+;111.0452:[C6H8O2-H]+;123.0439:[C7H6O2]+H+;125.0601:[C7H10O2-H]+;135.0786:[C9H12O-H]+;141.0915:[C8H10O2+2H]+H+;157.121:[C9H14O2+2H]+H+;159.0807:[C11H13O-2H]+;161.0962:[C11H13O]+;179.1064:[C11H15O2]+;180.1092:[C11H15O2]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA YIGBVEXDZVDCJX 321.21398484151626 57.0694_99.9;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;135.0786_10.8;141.0915_11.3;157.121_10.8;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 18 35 957 957_CNP0234778 0.902997689611625 0.9800831709399644 InChI=1S/C15H22O2/c1-11(2)5-4-6-12(3)14-8-7-13(10-16)9-15(14)17/h5,7-9,12,16-17H,4,6,10H2,1-3H3 448.0;1672.0;348.0;696.0;896.0;796.0;808.0;1224.0;348.0;448.0;1672.0;796.0;1672.0;908.0;708.0;348.0;348.0;448.0 2 57.0694:C([C])([C])=[C];79.0206:[c][c][c][c][c][O];93.037:[c]1[c][c][c]c([c]1)[O];95.0482:[c]1[c][c][c]c([c]1)[O];95.0864:[C]([C][C][C][C])=[C][C];107.0502:[c]1[c]c([c]c([c]1)[O])[C];111.0452:[c][c]c([c][c][O])[C][O];123.0439:[c]1[c]c([c]c([c]1)[O])[C][O];125.0601:[c]1[c]c([c]c([c]1)[O])[C][O];125.0955:[C]([C])[C]([C])c([c])c([c])[O];135.0786:[c]1[c][c][c]c(c1[C]([C])[C])[O];141.0915:[C]([C])([C])[c]c([c][c][C][O])[O];159.0807:[C]([C])[C]([C])c1[c][c]c([c]c1[O])[C];161.0962:[C]([C])[C]([C])c1[c][c]c([c]c1[O])[C];179.1064:[C]([C])[C]([C])c1[c][c]c([c]c1[O])[C][O];180.1092:[C]([C])[C]([C])c1[c][c]c([c]c1[O])[C][O];181.1119:[C]([C])[C]([C])c1[c][c]c([c]c1[O])[C][O];219.1372:[C]([C][C][C]([C])c1[c][c]c([c]c1[O])[C][O])=[C][C] 234.161979944 CNP0078038 C15H22O2 57.0694:[C4H7+H]+H+;79.0206:[C5H4O-H]+;93.037:[C6H4O]+H+;95.0482:[C6H4O+2H]+H+;95.0864:[C7H12-H]+;107.0502:[C7H5O+H]+H+;111.0452:[C6H7O2]+;123.0439:[C7H7O2]+;125.0601:[C7H7O2+H]+H+;125.0955:[C8H11O+H]+H+;135.0786:[C9H9O+H]+H+;141.0915:[C8H11O2+H]+H+;159.0807:[C11H13O-2H]+;161.0962:[C11H13O]+;179.1064:[C11H15O2]+;180.1092:[C11H15O2]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA ZSAVUHMKXYRZKA 320.53448001037947 57.0694_99.9;79.0206_12.4;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 18 35 957 957_CNP0078038 0.9867568444762286 0.979310979844135 InChI=1S/C15H22O2/c1-10(2)6-5-7-11(3)8-13-14(16)9-12(4)15(13)17/h6,8-9,13-14,16H,5,7H2,1-4H3 448.0;1056.0;348.0;708.0;808.0;960.0;972.0;348.0;712.0;612.0;1144.0;808.0;1144.0;908.0;708.0;348.0;348.0;448.0 2 57.0694:C([C])([C])=[C];79.0206:C([C])(=[C][C])[C]=O;93.037:C1([C])=[C][C][C]C1=O;95.0482:C1([C])=[C][C][C]C1=O;95.0864:[C]([C][C][C][C])=[C][C];107.0502:C1([C])=[C][C][C]([C])C1=O;111.0452:C1([C])=[C][C]([C]C1=O)[O];123.0439:C1([C])=[C][C]([C]([C])C1=O)[O];125.0601:C1([C])=[C][C]([C]([C])C1=O)[O];125.0955:[C]([C])=[C][C][C]([C]=[C][C])[O];135.0786:[C]([C])=[C][C]1[C][C]=C([C])C1=O;141.0915:[C]([C])C([C])=[C][C]([C][O])[C]=O;159.0807:[C]([C])C([C])=[C][C]1[C][C]=C([C])C1=O;161.0962:[C]([C])C([C])=[C][C]1[C][C]=C([C])C1=O;179.1064:[C]([C])C([C])=[C][C]1[C]([C]=C([C])C1=O)[O];180.1092:[C]([C])C([C])=[C][C]1[C]([C]=C([C])C1=O)[O];181.1119:[C]([C])C([C])=[C][C]1[C]([C]=C([C])C1=O)[O];219.1372:[C]([C][C]C([C])=[C][C]1[C]([C]=C([C])C1=O)[O])=[C][C] 234.161979944 CNP0372090 C15H22O2 57.0694:[C4H7+H]+H+;79.0206:[C5H3O]+;93.037:[C6H5O]+;95.0482:[C6H5O+H]+H+;95.0864:[C7H11]+;107.0502:[C7H6O]+H+;111.0452:[C6H7O2]+;123.0439:[C7H8O2-H]+;125.0601:[C7H8O2]+H+;125.0955:[C8H11O+H]+H+;135.0786:[C9H9O+H]+H+;141.0915:[C8H11O2+H]+H+;159.0807:[C11H13O-2H]+;161.0962:[C11H13O]+;179.1064:[C11H15O2]+;180.1092:[C11H15O2]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA IRYFKBHIOJHFLA 320.2819362684714 57.0694_99.9;79.0206_12.4;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 18 35 957 957_CNP0372090 0.9027669050183585 0.974409758607808 InChI=1S/C15H22O2/c1-11(2)5-4-6-13(10-16)14-8-7-12(3)9-15(14)17/h5,7-9,13,16-17H,4,6,10H2,1-3H3 448.0;1672.0;348.0;808.0;696.0;896.0;796.0;348.0;1572.0;1672.0;1572.0;1572.0;796.0;1672.0;908.0;708.0;348.0;348.0;448.0 2 57.0694:C([C])([C])=[C];79.0206:[c][c][c][c][c][O];91.0535:[c]1[c]c([C])[c][c][c]1;93.037:[c]1[c][c][c]c([c]1)[O];95.0482:[c]1[c][c][c]c([c]1)[O];95.0864:[C]([C][C][C])=C([C])[C];107.0502:[c]1[c]c([C])[c]c([c]1)[O];111.0452:[C]([C][O])c([c])c([c])[O];123.0439:[c]([c])c([C][C][O])c([c])[O];125.0601:[C]([C])([C][O])c([c])c([c])[O];125.0955:[C]([C][C][C]([C][O])[c])=[C][C];135.0786:[c]1[c]c([C])[c]c(c1[C][C])[O];141.0915:[C]([C])[C]([C][O])c([c])c([c])[O];159.0807:[C]([C])[C]([C])c1[c][c]c([C])[c]c1[O];161.0962:[C]([C])[C]([C])c1[c][c]c([C])[c]c1[O];179.1064:[C]([C])[C]([C][O])c1[c][c]c([C])[c]c1[O];180.1092:[C]([C])[C]([C][O])c1[c][c]c([C])[c]c1[O];181.1119:[C]([C])[C]([C][O])c1[c][c]c([C])[c]c1[O];219.1372:[C]([C][C][C]([C][O])c1[c][c]c([C])[c]c1[O])=[C][C] 234.161979944 CNP0125262 C15H22O2 57.0694:[C4H7+H]+H+;79.0206:[C5H4O-H]+;91.0535:[C7H5+H]+H+;93.037:[C6H4O]+H+;95.0482:[C6H4O+2H]+H+;95.0864:[C7H12-H]+;107.0502:[C7H7O]+;111.0452:[C6H7O2]+;123.0439:[C7H8O2-H]+;125.0601:[C7H9O2]+;125.0955:[C8H12O]+H+;135.0786:[C9H9O+H]+H+;141.0915:[C8H11O2+H]+H+;159.0807:[C11H13O-2H]+;161.0962:[C11H13O]+;179.1064:[C11H15O2]+;180.1092:[C11H15O2]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA FLGIEMGUCORVEU 318.6790004697726 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 19 35 957 957_CNP0125262 0.9791469115341208 0.9736368985673012 InChI=1S/C15H22O2/c1-12(2)6-4-7-13(3)10-14(16)11-15-8-5-9-17-15/h5-6,8-10,14,16H,4,7,11H2,1-3H3 448.0;348.0;708.0;808.0;960.0;972.0;348.0;712.0;612.0;960.0;808.0;1672.0;908.0;708.0;348.0;348.0;448.0 2 57.0694:C([C])([C])=[C];93.037:[c]1[c][c]oc1[C][C];95.0482:[c]1[c][c]oc1[C][C];95.0864:[C]([C][C][C][C])=[C][C];107.0502:[c]1[c][c]oc1[C][C][C];111.0452:[c]1[c][c]oc1[C][C][O];123.0439:[c]1[c][c]oc1[C][C]([C])[O];125.0601:[c]1[c][c]oc1[C][C]([C])[O];125.0955:[C][C][C]C([C])=[C][C]([C])[O];135.0786:[c]1[c][c]oc1[C][C][C]=[C][C];141.0915:C([C])([C])=[C][C]([C][c]o[c])[O];159.0807:[C]([C])C([C])=[C][C][C]c1[c][c][c]o1;161.0962:[C]([C])C([C])=[C][C][C]c1[c][c][c]o1;179.1064:[C]([C])C([C])=[C][C]([C]c1[c][c][c]o1)[O];180.1092:[C]([C])C([C])=[C][C]([C]c1[c][c][c]o1)[O];181.1119:[C]([C])C([C])=[C][C]([C]c1[c][c][c]o1)[O];219.1372:[C]([C][C]C([C])=[C][C]([C]c1[c][c][c]o1)[O])=[C][C] 234.161979944 CNP0017514 C15H22O2 57.0694:[C4H7+H]+H+;93.037:[C6H5O]+;95.0482:[C6H5O+H]+H+;95.0864:[C7H11]+;107.0502:[C7H6O]+H+;111.0452:[C6H7O2]+;123.0439:[C7H8O2-H]+;125.0601:[C7H8O2]+H+;125.0955:[C8H13O]+;135.0786:[C9H9O+H]+H+;141.0915:[C8H11O2+H]+H+;159.0807:[C11H13O-2H]+;161.0962:[C11H13O]+;179.1064:[C11H15O2]+;180.1092:[C11H15O2]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA IZWCKOPZRHOIBL 318.4262379506825 57.0694_99.9;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 17 35 957 957_CNP0017514 0.9081747056615452 0.9736352503324944 InChI=1S/C15H22O2/c1-10(2)7-13(16)9-12(4)14-6-5-11(3)8-15(14)17/h5-8,12-13,16-17H,9H2,1-4H3 448.0;1672.0;348.0;808.0;696.0;896.0;1672.0;348.0;1772.0;708.0;1672.0;1572.0;348.0;1672.0;908.0;708.0;348.0;348.0;448.0 2 57.0694:C([C])([C])=[C];79.0206:[c][c][c][c][c][O];91.0535:[c]1[c]c([C])[c][c][c]1;93.037:[c]1[c][c][c]c([c]1)[O];95.0482:[c]1[c][c][c]c([c]1)[O];95.0864:[c]([c][c][C])[c][C][C];107.0502:[c]1[c]c([C])[c]c([c]1)[O];111.0452:[C]([C])([C][C][O])[c][c][O];117.0714:[c]1[c]c([C])[c][c]c1[C][C];125.0601:[C]([C])([C][C][O])c([c])[c][O];125.0955:[C]([C])=[C][C]([C][C]([C])[c])[O];135.0786:[c]1[c]c([C])[c]c(c1[C][C])[O];141.0915:[C]([C])([C][C][O])c([c])c([c])[O];159.0807:[c]1[c]c([C])[c]c(c1[C]([C])[C][C])[O];161.0962:[c]1[c]c([C])[c]c(c1[C]([C])[C][C])[O];179.1064:[c]1[c]c([C])[c]c(c1[C]([C])[C][C][O])[O];180.1092:[c]1[c]c([C])[c]c(c1[C]([C])[C][C][O])[O];181.1119:[c]1[c]c([C])[c]c(c1[C]([C])[C][C][O])[O];219.1372:[c]1[c]c([C])[c]c(c1[C]([C])[C][C]([C]=[C][C])[O])[O] 234.161979944 CNP0121254 C15H22O2 57.0694:[C4H7+H]+H+;79.0206:[C5H4O-H]+;91.0535:[C7H5+H]+H+;93.037:[C6H4O]+H+;95.0482:[C6H4O+2H]+H+;95.0864:[C7H9+H]+H+;107.0502:[C7H7O]+;111.0452:[C6H9O2-2H]+;117.0714:[C9H9]+;125.0601:[C7H10O2-H]+;125.0955:[C8H12O]+H+;135.0786:[C9H11O]+;141.0915:[C8H11O2+H]+H+;159.0807:[C11H13O-2H]+;161.0962:[C11H13O]+;179.1064:[C11H15O2]+;180.1092:[C11H15O2]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA DAFWWLAEHTUEEF 318.42569889838325 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;117.0714_12.4;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 19 35 957 957_CNP0121254 0.9889603044728912 0.9727481664868148 InChI=1S/C15H22O2/c1-11(2)9-14(16)10-15(4,17)13-7-5-12(3)6-8-13/h5-9,14,16-17H,10H2,1-4H3 448.0;348.0;348.0;1772.0;1572.0;1672.0;1772.0;708.0;1672.0;708.0;348.0;1572.0;1324.0;908.0;708.0;348.0;348.0;448.0 2 57.0694:C([C])([C])=[C];91.0535:[c]1[c]c([C])[c][c][c]1;93.037:[c]([c])c([c])[C]([C])[O];95.0482:[c]([c])c([c])[C]([C])[O];107.0502:[c]([c])c([c][c])[C]([C])[O];111.0452:[c]([c])C([C])([C][C][O])[O];117.0714:[c]1[c]c([C])[c][c]c1[C][C];125.0601:c([c])([c])C([C])([C][C][O])[O];125.0955:C([C])([C])=[C][C][C][C]([C])[O];135.0786:[c]1[c]c([C])[c][c]c1[C]([C])[O];141.0915:[C]([C])=[C][C]([C]C([C])([c])[O])[O];157.121:C([C])([C])=[C][C]([C]C([C])([c])[O])[O];159.0807:[c]1[c]c([C])[c][c]c1C([C])([C][C])[O];161.0962:[c]1[c]c([C])[c][c]c1C([C])([C][C])[O];179.1064:[c]1[c]c([C])[c][c]c1C([C])([C][C][O])[O];180.1092:[c]1[c]c([C])[c][c]c1C([C])([C][C][O])[O];181.1119:[c]1[c]c([C])[c][c]c1C([C])([C][C][O])[O];219.1372:[c]1[c]c([C])[c][c]c1C([C])([C][C]([C]=[C][C])[O])[O] 234.161979944 CNP0268359 C15H22O2 57.0694:[C4H7+H]+H+;91.0535:[C7H7]+;93.037:[C6H7O-2H]+;95.0482:[C6H7O]+;107.0502:[C7H8O-H]+;111.0452:[C6H9O2-2H]+;117.0714:[C9H9]+;125.0601:[C7H10O2-H]+;125.0955:[C8H13O]+;135.0786:[C9H11O]+;141.0915:[C8H12O2]+H+;157.121:[C9H15O2+H]+H+;159.0807:[C11H13O-2H]+;161.0962:[C11H13O]+;179.1064:[C11H15O2]+;180.1092:[C11H15O2]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA LWSUCBOVPPLFKU 318.1355796843906 57.0694_99.9;91.0535_48.6;93.037_70.2;95.0482_32.4;107.0502_15.4;111.0452_14.3;117.0714_12.4;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;157.121_10.8;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 18 35 957 957_CNP0268359 0.9518920984287846 0.971646127954111 InChI=1S/C15H22O2/c1-10(2)6-5-7-11(3)13-9-14(16)12(4)8-15(13)17/h6,8,13,15,17H,3,5,7,9H2,1-2,4H3 448.0;1056.0;348.0;1056.0;1044.0;696.0;708.0;696.0;1244.0;348.0;1144.0;808.0;1144.0;908.0;708.0;348.0;348.0;448.0 2 57.0694:C([C])([C])=[C];79.0206:C([C])(=[C][C])[C]=O;93.037:C([C])(=[C][C])C([C])=O;95.0482:C(=[C])([C])[C][C][C]=O;95.0864:[C]([C][C][C]=[C])=[C][C];107.0502:C1([C])=[C][C][C][C]C1=O;111.0452:[C]1=[C][C]([C][C]C1=O)[O];123.0439:C(=[C])([C])[C]([C][C]=O)[C][O];125.0601:C1([C])=[C][C]([C][C]C1=O)[O];125.0955:C(=[C])([C])[C][C]([C]=[C][C])[O];135.0786:[C](=[C])[C]1[C]C(C([C])=[C][C]1)=O;141.0915:[C]([C])C(=[C])[C]([C][C]=O)[C][O];159.0807:[C]([C])C(=[C])[C]1[C]C(C([C])=[C][C]1)=O;161.0962:[C]([C])C(=[C])[C]1[C]C(C([C])=[C][C]1)=O;179.1064:[C]([C])C(=[C])[C]1[C]C(C([C])=[C][C]1[O])=O;180.1092:[C]([C])C(=[C])[C]1[C]C(C([C])=[C][C]1[O])=O;181.1119:[C]([C])C(=[C])[C]1[C]C(C([C])=[C][C]1[O])=O;219.1372:[C]([C][C]C(=[C])[C]1[C]C(C([C])=[C][C]1[O])=O)=[C][C] 234.161979944 CNP0264151 C15H22O2 57.0694:[C4H7+H]+H+;79.0206:[C5H3O]+;93.037:[C6H5O]+;95.0482:[C6H7O]+;95.0864:[C7H10]+H+;107.0502:[C7H7O]+;111.0452:[C6H6O2]+H+;123.0439:[C7H9O2-2H]+;125.0601:[C7H9O2]+;125.0955:[C8H11O+H]+H+;135.0786:[C9H9O+H]+H+;141.0915:[C8H11O2+H]+H+;159.0807:[C11H13O-2H]+;161.0962:[C11H13O]+;179.1064:[C11H15O2]+;180.1092:[C11H15O2]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA OCULPYOOSGFLRB 317.7751599174714 57.0694_99.9;79.0206_12.4;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 18 35 957 957_CNP0264151 0.9071122527844938 0.9714012220855404 InChI=1S/C15H22O2/c1-10(2)6-5-7-11(3)13-9-14(16)12(4)8-15(13)17/h6,8-9,11,16-17H,5,7H2,1-4H3 448.0;1684.0;348.0;1584.0;1572.0;796.0;808.0;896.0;348.0;448.0;1672.0;808.0;1672.0;908.0;708.0;348.0;348.0;448.0 2 57.0694:C([C])([C])=[C];79.0206:c([C])([c][c][O])[c];93.037:c([C])([c][c][O])[c][c];95.0482:[C]([C])c([c])c([c])[O];95.0864:[C]([C][C][C][C])=[C][C];107.0502:c1([C])[c]c([c][c][c]1)[O];111.0452:[c]1[c]c([c][c]c1[O])[O];123.0439:c1([C])[c]c([c][c]c1[O])[O];125.0601:c1([C])[c]c([c][c]c1[O])[O];125.0955:[C]([C])[C]([C])c([c])c([c])[O];135.0786:[C]([C])c1[c][c]c([C])[c]c1[O];141.0915:[C]([C])[C]([C])c([c][c][O])[c][O];159.0807:[C]([C])[C]([C])c1[c][c]c([C])[c]c1[O];161.0962:[C]([C])[C]([C])c1[c][c]c([C])[c]c1[O];179.1064:[C]([C])[C]([C])c1[c]c(c([C])[c]c1[O])[O];180.1092:[C]([C])[C]([C])c1[c]c(c([C])[c]c1[O])[O];181.1119:[C]([C])[C]([C])c1[c]c(c([C])[c]c1[O])[O];219.1372:[C]([C][C][C]([C])c1[c]c(c([C])[c]c1[O])[O])=[C][C] 234.161979944 CNP0104864 C15H22O2 57.0694:[C4H7+H]+H+;79.0206:[C5H4O-H]+;93.037:[C6H5O]+;95.0482:[C6H7O]+;95.0864:[C7H12-H]+;107.0502:[C7H5O+H]+H+;111.0452:[C6H4O2+2H]+H+;123.0439:[C7H7O2]+;125.0601:[C7H7O2+H]+H+;125.0955:[C8H11O+H]+H+;135.0786:[C9H9O+H]+H+;141.0915:[C8H11O2+H]+H+;159.0807:[C11H13O-2H]+;161.0962:[C11H13O]+;179.1064:[C11H15O2]+;180.1092:[C11H15O2]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA JDVXIPAYEGESKD 317.6950638832149 57.0694_99.9;79.0206_12.4;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 18 35 957 957_CNP0104864 0.9724548647814757 0.9687525335729844 InChI=1S/C15H22O2/c1-10(2)6-5-7-11(3)13-9-14(16)12(4)8-15(13)17/h6,8,15,17H,5,7,9H2,1-4H3 448.0;1056.0;348.0;1056.0;1044.0;960.0;972.0;796.0;712.0;612.0;1144.0;808.0;1144.0;908.0;708.0;348.0;348.0;448.0 2 57.0694:C([C])([C])=[C];79.0206:C([C])(=[C][C])[C]=O;93.037:C([C])(=[C][C])C([C])=O;95.0482:C([C])([C])=[C][C][C]=O;95.0864:[C]([C][C][C][C])=[C][C];107.0502:C1([C])=[C][C][C][C]C1=O;111.0452:C([C])(=[C][C][O])C([C])=O;123.0439:C1([C])=[C][C]([C][C]C1=O)[O];125.0601:C1([C])=[C][C]([C][C]C1=O)[O];125.0955:C([C])([C])=[C][C]([C]=[C][C])[O];135.0786:[C]([C])=C1[C]C(C([C])=[C][C]1)=O;141.0915:[C]([C])C([C])=C([C][C]=O)[C][O];159.0807:[C]([C])C([C])=C1[C]C(C([C])=[C][C]1)=O;161.0962:[C]([C])C([C])=C1[C]C(C([C])=[C][C]1)=O;179.1064:[C]([C])C([C])=C1[C]C(C([C])=[C][C]1[O])=O;180.1092:[C]([C])C([C])=C1[C]C(C([C])=[C][C]1[O])=O;181.1119:[C]([C])C([C])=C1[C]C(C([C])=[C][C]1[O])=O;219.1372:[C]([C][C]C([C])=C1[C]C(C([C])=[C][C]1[O])=O)=[C][C] 234.161979944 CNP0209781 C15H22O2 57.0694:[C4H7+H]+H+;79.0206:[C5H3O]+;93.037:[C6H5O]+;95.0482:[C6H7O]+;95.0864:[C7H11]+;107.0502:[C7H6O]+H+;111.0452:[C6H8O2-H]+;123.0439:[C7H8O2-H]+;125.0601:[C7H8O2]+H+;125.0955:[C8H11O+H]+H+;135.0786:[C9H9O+H]+H+;141.0915:[C8H11O2+H]+H+;159.0807:[C11H13O-2H]+;161.0962:[C11H13O]+;179.1064:[C11H15O2]+;180.1092:[C11H15O2]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA IJJMGKKVCJEOHH 316.82881495633325 57.0694_99.9;79.0206_12.4;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 18 35 957 957_CNP0209781 0.8999217431847484 0.9687203997479756 InChI=1S/C15H22O2/c1-10(2)6-5-7-11(3)13-9-14(16)12(4)8-15(13)17/h6-8,13-14,16H,5,9H2,1-4H3 448.0;1156.0;348.0;1156.0;1044.0;696.0;708.0;696.0;1244.0;348.0;1308.0;972.0;1144.0;908.0;708.0;348.0;348.0;448.0 2 57.0694:C([C])([C])=[C];79.0206:C([C])(=[C][C]=O)[C];93.037:C([C])(=[C][C]=O)[C][C];95.0482:[C]([C])=C([C])[C][C]=O;95.0864:[C]([C][C]=[C][C])=[C][C];107.0502:C1([C])=[C]C([C][C][C]1)=O;111.0452:[C]1=[C]C([C][C][C]1[O])=O;123.0439:C([C])(=[C])[C]([C][C][O])[C]=O;125.0601:C1([C])=[C]C([C][C][C]1[O])=O;125.0955:C([C])(=[C])[C][C][C]([C][C])[O];135.0786:[C]([C])[C]1[C][C]C([C])=[C]C1=O;141.0915:[C]([C])=C([C])[C]([C][C][O])[C]=O;159.0807:[C]([C])=C([C])[C]1[C][C]C([C])=[C]C1=O;161.0962:[C]([C])=C([C])[C]1[C][C]C([C])=[C]C1=O;179.1064:[C]([C])=C([C])[C]1[C][C](C([C])=[C]C1=O)[O];180.1092:[C]([C])=C([C])[C]1[C][C](C([C])=[C]C1=O)[O];181.1119:[C]([C])=C([C])[C]1[C][C](C([C])=[C]C1=O)[O];219.1372:[C]([C][C]=C([C])[C]1[C][C](C([C])=[C]C1=O)[O])=[C][C] 234.161979944 CNP0417573 C15H22O2 57.0694:[C4H7+H]+H+;79.0206:[C5H4O-H]+;93.037:[C6H6O-H]+;95.0482:[C6H7O]+;95.0864:[C7H10]+H+;107.0502:[C7H7O]+;111.0452:[C6H6O2]+H+;123.0439:[C7H9O2-2H]+;125.0601:[C7H9O2]+;125.0955:[C8H12O]+H+;135.0786:[C9H10O]+H+;141.0915:[C8H11O2+H]+H+;159.0807:[C11H13O-2H]+;161.0962:[C11H13O]+;179.1064:[C11H15O2]+;180.1092:[C11H15O2]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA BFOSUQZIPYHFHA 316.8183056452917 57.0694_99.9;79.0206_12.4;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 18 35 957 957_CNP0417573 0.9026370171672945 0.967801961054711 InChI=1S/C15H22O2/c1-10(2)6-5-7-11(3)13-9-14(16)12(4)8-15(13)17/h6,8,14,16H,5,7,9H2,1-4H3 448.0;1156.0;348.0;1156.0;1044.0;960.0;972.0;796.0;712.0;612.0;1144.0;808.0;1144.0;908.0;708.0;348.0;348.0;448.0 2 57.0694:C([C])([C])=[C];79.0206:C([C])(=[C][C]=O)[C];93.037:C([C])(=[C][C]=O)[C][C];95.0482:[C]([C])C([C])=[C][C]=O;95.0864:[C]([C][C][C][C])=[C][C];107.0502:C1([C])=[C]C([C][C][C]1)=O;111.0452:C([C])(=[C][C]=O)[C]([C])[O];123.0439:C1([C])=[C]C([C][C][C]1[O])=O;125.0601:C1([C])=[C]C([C][C][C]1[O])=O;125.0955:[C]([C])=[C][C][C](C([C])=[C])[O];135.0786:[C]([C])=C1[C][C]C([C])=[C]C1=O;141.0915:[C]([C])C([C])=C([C][C][O])[C]=O;159.0807:[C]([C])C([C])=C1[C][C]C([C])=[C]C1=O;161.0962:[C]([C])C([C])=C1[C][C]C([C])=[C]C1=O;179.1064:[C]([C])C([C])=C1[C][C](C([C])=[C]C1=O)[O];180.1092:[C]([C])C([C])=C1[C][C](C([C])=[C]C1=O)[O];181.1119:[C]([C])C([C])=C1[C][C](C([C])=[C]C1=O)[O];219.1372:[C]([C][C]C([C])=C1[C][C](C([C])=[C]C1=O)[O])=[C][C] 234.161979944 CNP0127031 C15H22O2 57.0694:[C4H7+H]+H+;79.0206:[C5H4O-H]+;93.037:[C6H6O-H]+;95.0482:[C6H7O]+;95.0864:[C7H11]+;107.0502:[C7H6O]+H+;111.0452:[C6H8O2-H]+;123.0439:[C7H8O2-H]+;125.0601:[C7H8O2]+H+;125.0955:[C8H11O+H]+H+;135.0786:[C9H9O+H]+H+;141.0915:[C8H11O2+H]+H+;159.0807:[C11H13O-2H]+;161.0962:[C11H13O]+;179.1064:[C11H15O2]+;180.1092:[C11H15O2]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA XYLPDPPGAMCDQW 316.51793188345613 57.0694_99.9;79.0206_12.4;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 18 35 957 957_CNP0127031 0.8994286474515212 0.9667343019721832 InChI=1S/C15H22O2/c1-11(2)9-14(16)10-13(4)15(17)7-5-12(3)6-8-15/h5,9-10,17H,6-8H2,1-4H3 448.0;1160.0;348.0;908.0;712.0;808.0;796.0;1044.0;1244.0;1044.0;448.0;796.0;1144.0;908.0;708.0;348.0;348.0;448.0 2 57.0694:C([C])([C])=[C];79.0206:[C]([C])=[C]C([C])=O;91.0535:[C]1[C]=C([C])[C][C][C]1;95.0482:C([C])([C])=[C]C([C])=O;95.0864:[C]1[C]=C([C])[C][C][C]1;107.0502:[C]([C])=[C]C([C]=[C][C])=O;111.0452:C([C])(=[C][C]=O)[C]([C])[O];123.0439:C([C])(=[C][C]=O)C([C])([C])[O];125.0601:C([C])(=[C][C]=O)C([C])([C])[O];125.0955:C([C])([C])=[C]C([C]=[C][C])=O;135.0786:[C]1[C]=[C][C][C]C1(C([C])=[C])[O];141.0915:[C]([C])C([C])(C([C])=[C][C]=O)[O];159.0807:[C]1[C]=C([C])[C][C][C]1C([C])=[C][C]=O;161.0962:[C]1[C]=C([C])[C][C][C]1C([C])=[C][C]=O;179.1064:[C]1[C]=C([C])[C][C]C1(C([C])=[C][C]=O)[O];180.1092:[C]1[C]=C([C])[C][C]C1(C([C])=[C][C]=O)[O];181.1119:[C]1[C]=C([C])[C][C]C1(C([C])=[C][C]=O)[O];219.1372:[C]1[C]=C([C])[C][C]C1(C([C])=[C]C([C]=[C][C])=O)[O] 234.161979944 CNP0425552 C15H22O2 57.0694:[C4H7+H]+H+;79.0206:[C5H5O-2H]+;91.0535:[C7H9-2H]+;95.0482:[C6H8O-H]+;95.0864:[C7H9+H]+H+;107.0502:[C7H8O-H]+;111.0452:[C6H7O2]+;123.0439:[C7H9O2-2H]+;125.0601:[C7H9O2]+;125.0955:[C8H11O+H]+H+;135.0786:[C9H12O-H]+;141.0915:[C8H11O2+H]+H+;159.0807:[C11H13O-2H]+;161.0962:[C11H13O]+;179.1064:[C11H15O2]+;180.1092:[C11H15O2]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA OWUWKGDMPZLWFL 316.168755855346 57.0694_99.9;79.0206_12.4;91.0535_48.6;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 18 35 957 957_CNP0425552 0.8967346198085459 0.966607318113099 InChI=1S/C15H22O2/c1-11(2)6-5-9-15(4,17)13-8-7-12(3)14(16)10-13/h6-8,10,16-17H,5,9H2,1-4H3 448.0;1672.0;348.0;808.0;696.0;896.0;348.0;1572.0;1672.0;1572.0;1572.0;808.0;1672.0;908.0;708.0;348.0;348.0;448.0 2 57.0694:C([C])([C])=[C];79.0206:[c][c][c]c([c])[O];91.0535:[c]1[c]c([C])[c][c][c]1;93.037:[c]1[c][c]c([c][c]1)[O];95.0482:[c]1[c][c]c([c][c]1)[O];107.0502:[c]1[c]c([C])c([c][c]1)[O];111.0452:c([c])([c][c][O])[C]([C])[O];123.0439:[c]([c])c([c][c][O])[C]([C])[O];125.0601:c([c])([c][c][O])C([C])([C])[O];125.0955:[C]([C][C]C([C])([c])[O])=[C][C];135.0786:[c]1[c]c([C])[c][c]c1[C]([C])[O];141.0915:[C]([C])C([C])(c([c])[c][c][O])[O];159.0807:[c]1[c]c([C])[c][c]c1C([C])([C][C])[O];161.0962:[c]1[c]c([C])[c][c]c1C([C])([C][C])[O];179.1064:[c]1[c]c([C])c([c]c1C([C])([C][C])[O])[O];180.1092:[c]1[c]c([C])c([c]c1C([C])([C][C])[O])[O];181.1119:[c]1[c]c([C])c([c]c1C([C])([C][C])[O])[O];219.1372:[C]([C][C]C([C])(c1[c][c]c([C])c([c]1)[O])[O])=[C][C] 234.161979944 CNP0282118 C15H22O2 57.0694:[C4H7+H]+H+;79.0206:[C5H4O-H]+;91.0535:[C7H5+H]+H+;93.037:[C6H4O]+H+;95.0482:[C6H4O+2H]+H+;107.0502:[C7H7O]+;111.0452:[C6H7O2]+;123.0439:[C7H8O2-H]+;125.0601:[C7H9O2]+;125.0955:[C8H12O]+H+;135.0786:[C9H9O+H]+H+;141.0915:[C8H11O2+H]+H+;159.0807:[C11H13O-2H]+;161.0962:[C11H13O]+;179.1064:[C11H15O2]+;180.1092:[C11H15O2]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA MQUZJXUZJHUOSQ 316.12722600721867 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 18 35 957 957_CNP0282118 0.9865812687399478 0.9650683967113736 InChI=1S/C15H22O2/c1-3-5-7-8-9-11-13-15(17)14(16)12-10-6-4-2/h2,5-7,9-11,14-17H,3,8,12-13H2,1H3 448.0;348.0;348.0;348.0;708.0;1285.0;348.0;696.0;972.0;448.0;896.0;908.0;708.0;348.0;348.0;448.0 2 57.0694:[C]([C])[C]=[C];95.0482:C(#[C])[C]=[C][C][C][O];95.0864:[C]([C])[C]=[C][C][C]=[C];107.0502:C(#[C])[C]=[C][C][C][C][O];111.0452:[C]([C])=[C][C][C]([C][O])[O];125.0601:C(#[C])[C]=[C][C][C]([C][O])[O];125.0955:[C]([C])=[C][C][C]=[C][C][C][O];135.0786:C(#[C])[C]=[C][C][C][C]([C][C])[O];141.0915:C(#[C])[C]=[C][C][C]([C]([C])[O])[O];157.121:[C]([C])=[C][C][C]=[C][C][C]([C][O])[O];159.0807:C(#[C])[C]=[C][C][C][C]([C][C]=[C][C])[O];161.0962:C(#[C])[C]=[C][C][C][C]([C][C]=[C][C])[O];179.1064:C(#[C])[C]=[C][C][C]([C]([C][C]=[C][C])[O])[O];180.1092:C(#[C])[C]=[C][C][C]([C]([C][C]=[C][C])[O])[O];181.1119:C(#[C])[C]=[C][C][C]([C]([C][C]=[C][C])[O])[O];219.1372:C(#[C])[C]=[C][C][C]([C]([C][C]=[C][C][C]=[C][C])[O])[O] 234.161979944 CNP0228444 C15H22O2 57.0694:[C4H7+H]+H+;95.0482:[C6H7O]+;95.0864:[C7H11]+;107.0502:[C7H7O]+;111.0452:[C6H8O2-H]+;125.0601:[C7H9O2]+;125.0955:[C8H12O]+H+;135.0786:[C9H10O]+H+;141.0915:[C8H11O2+H]+H+;157.121:[C9H14O2+2H]+H+;159.0807:[C11H13O-2H]+;161.0962:[C11H13O]+;179.1064:[C11H15O2]+;180.1092:[C11H15O2]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA IAEFGPNTEIJHNJ 315.623924465161 57.0694_99.9;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;157.121_10.8;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 16 35 957 957_CNP0228444 0.8884967569556986 0.9631519283160842 InChI=1S/C15H22O2/c1-10(2)5-8-14-15(4,16)12-7-6-11(3)9-13(12)17-14/h5,8-9,12-13,16H,6-7H2,1-4H3 448.0;1256.0;348.0;1256.0;808.0;708.0;1256.0;1044.0;1244.0;1044.0;708.0;1044.0;708.0;908.0;708.0;348.0;348.0;448.0 2 57.0694:C([C])([C])=[C];79.0206:[C]([C]=[C][C])=[C][O];93.037:[C]1[C][C]=[C][C]([C]1)[O];95.0482:[C]([C]=C([C])[C])=[C][O];95.0864:[C]1[C]C([C])=[C][C][C]1;107.0502:[C]([C]=[C][C])=[C][C]([C])[O];111.0452:[C]1[C]C([C])(C(=[C])O1)[O];123.0439:[C]1([C])[C]OC(=[C])C1([C])[O];125.0601:[C]1([C])[C]OC(=[C])C1([C])[O];125.0955:[C]([C]=C([C])[C])=[C][C]([C])[O];135.0786:[C]1[C]C([C])=[C][C]([C]1)O[C]=[C];141.0915:[C]([C]=C([C])[C])=C([C]([C])[O])[O];159.0807:[C]1[C]C([C])=[C][C]2[C]1[C]([C])C(=[C])O2;161.0962:[C]1[C]C([C])=[C][C]2[C]1[C]([C])C(=[C])O2;179.1064:[C]1[C]C([C])=[C][C]2[C]1C([C])(C(=[C])O2)[O];180.1092:[C]1[C]C([C])=[C][C]2[C]1C([C])(C(=[C])O2)[O];181.1119:[C]1[C]C([C])=[C][C]2[C]1C([C])(C(=[C])O2)[O];219.1372:[C]1[C]C([C])=[C][C]2[C]1C([C])(C(=[C][C]=[C][C])O2)[O] 234.161979944 CNP0359229 C15H22O2 57.0694:[C4H7+H]+H+;79.0206:[C5H5O-2H]+;93.037:[C6H7O-2H]+;95.0482:[C6H8O-H]+;95.0864:[C7H10]+H+;107.0502:[C7H9O-2H]+;111.0452:[C6H7O2]+;123.0439:[C7H9O2-2H]+;125.0601:[C7H9O2]+;125.0955:[C8H12O]+H+;135.0786:[C9H11O]+;141.0915:[C8H12O2]+H+;159.0807:[C11H13O-2H]+;161.0962:[C11H13O]+;179.1064:[C11H15O2]+;180.1092:[C11H15O2]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA ORTJVSXUILUUMF 314.9971468418382 57.0694_99.9;79.0206_12.4;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 18 35 957 957_CNP0359229 0.9053316910664282 0.9608040714321536 InChI=1S/C15H22O2/c1-10(2)7-14(16)8-12(4)13-6-5-11(3)15(17)9-13/h5-7,12-13,15,17H,3,8-9H2,1-2,4H3 448.0;348.0;708.0;1160.0;796.0;1044.0;1244.0;908.0;1244.0;348.0;796.0;1308.0;908.0;708.0;348.0;348.0;448.0 2 57.0694:C([C])([C])=[C];91.0535:[C]1=[C]C(=[C])[C][C][C]1;93.037:[C]1=[C][C][C]([C][C]1)[O];95.0482:[C]=[C]C(=[C])[C]([C])[O];95.0864:[C](=[C])[C]([C])[C]([C])[C];107.0502:[C](=[C])[C][C]([C])[C][C]=O;117.0714:[C]1=[C]C(=[C])[C][C][C]1[C][C];125.0601:[C]([C])([C][C]=O)[C][C][C][O];125.0955:C([C])([C])=[C]C([C][C][C])=O;135.0786:[C]1=[C]C(=[C])[C]([C][C]1[C][C])[O];141.0915:[C]([C])([C]C([C])=O)[C][C][C][O];159.0807:[C]1=[C]C(=[C])[C][C][C]1[C]([C])[C][C]=O;161.0962:[C]1=[C]C(=[C])[C][C][C]1[C]([C])[C][C]=O;179.1064:[C]1=[C]C(=[C])[C]([C][C]1[C]([C])[C][C]=O)[O];180.1092:[C]1=[C]C(=[C])[C]([C][C]1[C]([C])[C][C]=O)[O];181.1119:[C]1=[C]C(=[C])[C]([C][C]1[C]([C])[C][C]=O)[O];219.1372:[C]1=[C]C(=[C])[C]([C][C]1[C]([C])[C]C([C]=[C][C])=O)[O] 234.161979944 CNP0161890 C15H22O2 57.0694:[C4H7+H]+H+;91.0535:[C7H7]+;93.037:[C6H7O-2H]+;95.0482:[C6H8O-H]+;95.0864:[C7H11]+;107.0502:[C7H9O-2H]+;117.0714:[C9H11-2H]+;125.0601:[C7H11O2-2H]+;125.0955:[C8H13O]+;135.0786:[C9H12O-H]+;141.0915:[C8H12O2]+H+;159.0807:[C11H13O-2H]+;161.0962:[C11H13O]+;179.1064:[C11H15O2]+;180.1092:[C11H15O2]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA PMJSCQFALQJUCS 314.2292843708321 57.0694_99.9;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;117.0714_12.4;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 17 35 957 957_CNP0161890 0.899495607974179 0.9580127023135698 InChI=1S/C15H22O2/c1-10(2)7-13(16)9-12(4)14-6-5-11(3)8-15(14)17/h7-8,12,14H,5-6,9H2,1-4H3 448.0;1244.0;348.0;1291.0;796.0;696.0;1191.0;1244.0;1044.0;1244.0;1044.0;348.0;796.0;1144.0;1291.0;348.0;348.0;448.0 2 57.0694:C([C])([C])=[C];79.0206:[C][C][C]=[C][C]=O;91.0535:[C]1[C]C([C])=[C][C][C]1;93.037:[C]1[C][C]=[C]C([C]1)=O;95.0482:[C]1[C][C]=[C]C([C]1)=O;95.0864:[C]1[C]C([C])=[C][C][C]1;107.0502:[C]([C])=[C]C([C][C][C])=O;111.0452:[C]([C])([C][C]=O)[C][C]=O;123.0439:[C]([C])([C][C]=O)[C]([C])[C]=O;125.0601:[C]([C])([C][C]=O)[C]([C])[C]=O;125.0955:C([C])([C])=[C]C([C][C][C])=O;135.0786:[C]1[C][C]=[C]C([C]1[C]([C])[C])=O;141.0915:[C]([C])[C]([C]([C])[C][C]=O)[C]=O;161.0962:[C]1[C]C([C])=[C]C([C]1[C]([C])[C][C])=O;179.1064:[C]1[C]C([C])=[C]C([C]1[C]([C])[C][C]=O)=O;180.1092:[C]1[C]C([C])=[C]C([C]1[C]([C])[C][C]=O)=O;181.1119:[C]1[C]C([C])=[C]C([C]1[C]([C])[C][C]=O)=O;219.1372:[C]1[C]C([C])=[C]C([C]1[C]([C])[C]C([C]=[C][C])=O)=O 234.161979944 CNP0161851 C15H22O2 57.0694:[C4H7+H]+H+;79.0206:[C5H5O-2H]+;91.0535:[C7H9-2H]+;93.037:[C6H6O-H]+;95.0482:[C6H6O]+H+;95.0864:[C7H9+H]+H+;107.0502:[C7H9O-2H]+;111.0452:[C6H7O2]+;123.0439:[C7H9O2-2H]+;125.0601:[C7H9O2]+;125.0955:[C8H13O]+;135.0786:[C9H12O-H]+;141.0915:[C8H11O2+H]+H+;161.0962:[C11H15O-2H]+;179.1064:[C11H15O2]+;180.1092:[C11H15O2]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA GJMJFKHIALXTFH 313.3163720022989 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 18 35 957 957_CNP0161851 0.8845275779649764 0.9545414320292034 InChI=1S/C15H22O2/c1-12(2)6-4-7-13(3)8-5-9-14-10-15(16)17-11-14/h6,8,10H,4-5,7,9,11H2,1-3H3 448.0;1256.0;348.0;1244.0;1268.0;1068.0;796.0;1432.0;348.0;712.0;612.0;1156.0;1056.0;1508.0;1268.0;348.0;348.0;448.0 2 57.0694:C([C])([C])=[C];79.0206:[C]([C])[C]=[C][C]=O;91.0535:[C]([C][C][C]=[C])=[C][C];93.037:[C]([C])C(=[C][C]=O)[C];95.0482:[C]([C])C(=[C][C]=O)[C];95.0864:[C]([C])C([C])=[C][C][C];107.0502:[C][C][C]C(=[C][C]=O)[C];111.0452:[C]([C])C1=[C]C(=O)O[C]1;123.0439:[C][C][C]C1=[C]C(=O)O[C]1;125.0601:[C][C][C]C1=[C]C(=O)O[C]1;125.0955:[C]([C][C]C(=[C])[C][O])=[C][C];135.0786:[C]([C][C][C]=[C][C]=O)=C([C])[C];141.0915:[C]([C][C][C][C]O[C]=O)=[C][C];161.0962:[C]([C])C([C])=[C][C][C]C(=[C][C]=O)[C];179.1064:[C]([C])C([C])=[C][C][C]C1=[C]C(=O)O[C]1;180.1092:[C]([C])C([C])=[C][C][C]C1=[C]C(=O)O[C]1;181.1119:[C]([C])C([C])=[C][C][C]C1=[C]C(=O)O[C]1;219.1372:[C]([C][C]C([C])=[C][C][C]C1=[C]C(=O)O[C]1)=[C][C] 234.161979944 CNP0258996 C15H22O2 57.0694:[C4H7+H]+H+;79.0206:[C5H5O-2H]+;91.0535:[C7H9-2H]+;93.037:[C6H7O-2H]+;95.0482:[C6H7O]+;95.0864:[C7H12-H]+;107.0502:[C7H8O-H]+;111.0452:[C6H7O2]+;123.0439:[C7H8O2-H]+;125.0601:[C7H8O2]+H+;125.0955:[C8H11O+H]+H+;135.0786:[C9H11O]+;141.0915:[C8H10O2+2H]+H+;161.0962:[C11H15O-2H]+;179.1064:[C11H15O2]+;180.1092:[C11H15O2]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA FNHHDLJGCKAXKZ 312.1810991514165 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 18 35 957 957_CNP0258996 0.9022413025680149 0.9492421844553514 InChI=1S/C15H22O2/c1-10(2)9-14(16)15(17)12(4)13-7-5-11(3)6-8-13/h5-9,12,14-17H,1-4H3 448.0;348.0;348.0;908.0;1672.0;1772.0;1772.0;1672.0;708.0;696.0;1572.0;1324.0;908.0;708.0;348.0;348.0;448.0 2 57.0694:C([C])([C])=[C];91.0535:[c]1[c]c([C])[c][c][c]1;95.0482:C([C])([C])=[C][C][C][O];95.0864:[c]([c][c][C])[c][C][C];107.0502:[c]([c])c([c])[C]([C])[C][O];111.0452:[C]([C])([c][c])[C]([C][O])[O];125.0601:[C]([C])(c([c])[c])[C]([C][O])[O];125.0955:C([C])([C])=[C][C][C]([C][C])[O];135.0786:[c]1[c][c][c][c]c1[C]([C])[C][O];141.0915:[C]([C])=[C][C]([C]([C]([C])[c])[O])[O];157.121:C([C])([C])=[C][C]([C]([C]([C])[c])[O])[O];159.0807:[c]1[c]c([C])[c][c]c1[C]([C])[C]([C])[O];161.0962:[c]1[c]c([C])[c][c]c1[C]([C])[C]([C])[O];179.1064:[c]1[c]c([C])[c][c]c1[C]([C])[C]([C][O])[O];180.1092:[c]1[c]c([C])[c][c]c1[C]([C])[C]([C][O])[O];181.1119:[c]1[c]c([C])[c][c]c1[C]([C])[C]([C][O])[O];219.1372:[c]1[c]c([C])[c][c]c1[C]([C])[C]([C]([C]=[C][C])[O])[O] 234.161979944 CNP0279263 C15H22O2 57.0694:[C4H7+H]+H+;91.0535:[C7H7]+;95.0482:[C6H9O-2H]+;95.0864:[C7H9+H]+H+;107.0502:[C7H9O-2H]+;111.0452:[C6H9O2-2H]+;125.0601:[C7H10O2-H]+;125.0955:[C8H13O]+;135.0786:[C9H10O]+H+;141.0915:[C8H12O2]+H+;157.121:[C9H15O2+H]+H+;159.0807:[C11H13O-2H]+;161.0962:[C11H13O]+;179.1064:[C11H15O2]+;180.1092:[C11H15O2]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA CIGQSFSQDIHCFO 310.4479895379723 57.0694_99.9;91.0535_48.6;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;157.121_10.8;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 17 35 957 957_CNP0279263 0.9296839233137497 0.94149490314769 InChI=1S/C15H22O2/c1-12(2)7-8-15(16)13(3)5-4-6-14-9-10-17-11-14/h5,7,9-11,15-16H,4,6,8H2,1-3H3 448.0;348.0;1772.0;2036.0;348.0;1672.0;712.0;2034.0;696.0;348.0;1803.0;908.0;708.0;348.0;348.0;448.0 2 57.0694:C([C])([C])=[C];91.0535:[C]([C][C][c][c])=[C][C];93.037:[C][C][C][c][c]o[c];95.0482:[C]([C])c1[c][c]o[c]1;95.0864:[C]([C][C][c][c])=[C][C];107.0502:[C][C][C]c1[c][c]o[c]1;117.0714:[C]([C][C]c([c][c])[c])=[C][C];125.0955:[C]([C]=[C][C])[C](C([C])=[C])[O];135.0786:[C]([C][C]c1[c][c]o[c]1)=[C][C];141.0915:[C]([C][C][c][c]o)=C([C])[C][O];159.0807:[C]([C][C]c1[c][c]o[c]1)=C([C])[C][C];161.0962:[C]([C][C]c1[c][c]o[c]1)=C([C])[C][C];179.1064:[C]([C][C]c1[c][c]o[c]1)=C([C])[C]([C])[O];180.1092:[C]([C][C]c1[c][c]o[c]1)=C([C])[C]([C])[O];181.1119:[C]([C][C]c1[c][c]o[c]1)=C([C])[C]([C])[O];219.1372:[C]([C][C]c1[c][c]o[c]1)=C([C])[C]([C][C]=[C][C])[O] 234.161979944 CNP0245145 C15H22O2 57.0694:[C4H7+H]+H+;91.0535:[C7H9-2H]+;93.037:[C6H7O-2H]+;95.0482:[C6H7O]+;95.0864:[C7H9+H]+H+;107.0502:[C7H8O-H]+;117.0714:[C9H11-2H]+;125.0955:[C8H12O]+H+;135.0786:[C9H11O]+;141.0915:[C8H11O2+H]+H+;159.0807:[C11H13O-2H]+;161.0962:[C11H13O]+;179.1064:[C11H15O2]+;180.1092:[C11H15O2]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA YDZSKSNVPYIKRS 307.9142547906817 57.0694_99.9;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;117.0714_12.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 16 35 957 957_CNP0245145 0.8849650025597179 0.9345107657674544 InChI=1S/C15H22O2/c1-6-15(5,17)9-7-8-13(4)11-14(16)10-12(2)3/h6-8,10-11,17H,1,9H2,2-5H3 448.0;1160.0;348.0;908.0;796.0;696.0;808.0;796.0;448.0;696.0;908.0;708.0;348.0;348.0;448.0 2 57.0694:C([C])([C])=[C];79.0206:C([C])([C])=[C][C]=O;91.0535:[C](=[C])[C]([C])[C][C]=[C];93.037:[C](=[C])C([C])=[C][C]=O;95.0482:[C](=[C])C([C])=[C][C]=O;95.0864:[C](=[C])[C]([C])[C][C]=[C];107.0502:[C]([C])=[C]C([C]=[C][C])=O;125.0955:C([C])([C])=[C]C([C]=[C][C])=O;135.0786:[C](=[C])C([C])=[C]C([C]=[C][C])=O;159.0807:[C](=[C])[C]([C])[C][C]=[C]C([C])=[C][C]=O;161.0962:[C](=[C])[C]([C])[C][C]=[C]C([C])=[C][C]=O;179.1064:[C](=[C])C([C])([C][C]=[C]C([C])=[C][C]=O)[O];180.1092:[C](=[C])C([C])([C][C]=[C]C([C])=[C][C]=O)[O];181.1119:[C](=[C])C([C])([C][C]=[C]C([C])=[C][C]=O)[O];219.1372:[C](=[C])C([C])([C][C]=[C]C([C])=[C]C([C]=[C][C])=O)[O] 234.161979944 CNP0229232 C15H22O2 57.0694:[C4H7+H]+H+;79.0206:[C5H5O-2H]+;91.0535:[C7H9-2H]+;93.037:[C6H6O-H]+;95.0482:[C6H6O]+H+;95.0864:[C7H9+H]+H+;107.0502:[C7H8O-H]+;125.0955:[C8H11O+H]+H+;135.0786:[C9H10O]+H+;159.0807:[C11H13O-2H]+;161.0962:[C11H13O]+;179.1064:[C11H15O2]+;180.1092:[C11H15O2]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA VJTLYZMVAHGVGD 305.6301049247598 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;125.0955_19.4;135.0786_10.8;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 15 35 957 957_CNP0229232 0.8690144604776272 0.9332351208863124 InChI=1S/C15H22O2/c1-10(2)7-15(17)14-6-5-11(3)8-13(16)9-12(14)4/h7-8,12,14H,5-6,9H2,1-4H3 448.0;1244.0;348.0;1244.0;796.0;1408.0;1244.0;1044.0;1244.0;1044.0;696.0;796.0;1144.0;1291.0;348.0;348.0;448.0 2 57.0694:C([C])([C])=[C];79.0206:[C]([C])=[C]C([C])=O;93.037:[C]=[C]C([C][C][C])=O;95.0482:C([C])([C])=[C]C([C])=O;95.0864:[C]([C][C][C])[C][C][C];107.0502:[C]([C])[C]C([C]=[C][C])=O;111.0452:[C]([C])([C][C]=O)[C][C]=O;123.0439:[C]([C])([C][C]=O)[C]([C])[C]=O;125.0601:[C]([C])([C][C]=O)[C]([C])[C]=O;125.0955:C([C])([C])=[C]C([C][C][C])=O;135.0786:[C]1[C][C]=[C]C([C][C]([C])[C]1)=O;141.0915:[C]([C])[C]([C]([C])[C][C]=O)[C]=O;161.0962:[C]1[C]C([C])=[C][C][C][C]([C])[C]1[C]=O;179.1064:[C]1[C]C([C])=[C]C([C][C]([C])[C]1[C]=O)=O;180.1092:[C]1[C]C([C])=[C]C([C][C]([C])[C]1[C]=O)=O;181.1119:[C]1[C]C([C])=[C]C([C][C]([C])[C]1[C]=O)=O;219.1372:[C]1[C]C([C])=[C]C([C][C]([C])[C]1C([C]=[C][C])=O)=O 234.161979944 CNP0094894 C15H22O2 57.0694:[C4H7+H]+H+;79.0206:[C5H5O-2H]+;93.037:[C6H7O-2H]+;95.0482:[C6H8O-H]+;95.0864:[C7H12-H]+;107.0502:[C7H9O-2H]+;111.0452:[C6H7O2]+;123.0439:[C7H9O2-2H]+;125.0601:[C7H9O2]+;125.0955:[C8H12O]+H+;135.0786:[C9H12O-H]+;141.0915:[C8H11O2+H]+H+;161.0962:[C11H15O-2H]+;179.1064:[C11H15O2]+;180.1092:[C11H15O2]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA QSEXTUGQYXMUHW 305.21290750644005 57.0694_99.9;79.0206_12.4;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 17 35 957 957_CNP0094894 0.869488546218862 0.9313849902130844 InChI=1S/C15H22O2/c1-12(2)9-15(16)10-13(3)5-4-6-14-7-8-17-11-14/h5,7-9,11,15-16H,4,6,10H2,1-3H3 448.0;348.0;1772.0;2036.0;348.0;1572.0;712.0;2034.0;696.0;348.0;908.0;708.0;348.0;348.0;448.0 2 57.0694:C([C])([C])=[C];91.0535:[C]([C][C][c][c])=[C][C];93.037:[C][C][C][c][c]o[c];95.0482:[C]([C])c1[c][c]o[c]1;95.0864:[C]([C][C][c])=C([C])[C];107.0502:[C][C][C]c1[c][c]o[c]1;117.0714:[C]([C][C]c([c][c])[c])=[C][C];125.0955:[C]([C])=[C][C]([C]C([C])=[C])[O];135.0786:[C]([C][C]c1[c][c]o[c]1)=[C][C];159.0807:[C]([C][C]c1[c][c]o[c]1)=C([C])[C][C];161.0962:[C]([C][C]c1[c][c]o[c]1)=C([C])[C][C];179.1064:[C]([C][C]c1[c][c]o[c]1)=C([C])[C][C][O];180.1092:[C]([C][C]c1[c][c]o[c]1)=C([C])[C][C][O];181.1119:[C]([C][C]c1[c][c]o[c]1)=C([C])[C][C][O];219.1372:[C]([C][C]c1[c][c]o[c]1)=C([C])[C][C]([C]=[C][C])[O] 234.161979944 CNP0324884 C15H22O2 57.0694:[C4H7+H]+H+;91.0535:[C7H9-2H]+;93.037:[C6H7O-2H]+;95.0482:[C6H7O]+;95.0864:[C7H10]+H+;107.0502:[C7H8O-H]+;117.0714:[C9H11-2H]+;125.0955:[C8H12O]+H+;135.0786:[C9H11O]+;159.0807:[C11H13O-2H]+;161.0962:[C11H13O]+;179.1064:[C11H15O2]+;180.1092:[C11H15O2]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA MVZKYMKFORAEQU 304.60782551862707 57.0694_99.9;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;117.0714_12.4;125.0955_19.4;135.0786_10.8;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 15 35 957 957_CNP0324884 0.879891162405388 0.9197876027544206 InChI=1S/C15H22O2/c1-6-9(2)14(16)17-13-11-8-7-10(3)12(13)15(11,4)5/h6-7,11-13H,8H2,1-5H3 448.0;348.0;1256.0;1256.0;1056.0;1256.0;796.0;1244.0;1044.0;1320.0;808.0;1144.0;1291.0;348.0;348.0;448.0 2 57.0694:[C]([C])=[C][C];91.0535:[C]1[C]=C([C])[C][C][C]1;95.0482:[C]1([C]C([C])([C])[C]1)[O];95.0864:[C]1([C])[C][C]C1([C])[C];107.0502:[C]1[C]=C([C])[C][C]([C]1)[O];111.0452:[C]([C])=C([C])C(=O)O[C];123.0439:[C]1([C]C([C])([C])[C]1)O[C]=O;125.0601:[C]1([C]C([C])([C])[C]1)O[C]=O;125.0955:[C]([C])[C]1[C]([C]C1([C])[C])[O];135.0786:[C]1[C]=[C][C]2[C]([C]1C2([C])[C])[O];141.0915:[C]1([C])[C]([C]C1([C])[C])O[C]=O;161.0962:[C]1[C]=C([C])[C]2[C]([C]1C2([C])[C])O[C];179.1064:[C]1[C]=C([C])[C]2[C]([C]1C2([C])[C])O[C]=O;180.1092:[C]1[C]=C([C])[C]2[C]([C]1C2([C])[C])O[C]=O;181.1119:[C]1[C]=C([C])[C]2[C]([C]1C2([C])[C])O[C]=O;219.1372:[C]1[C]=C([C])[C]2[C]([C]1C2([C])[C])OC(C([C])=[C])=O 234.161979944 CNP0394193 C15H22O2 57.0694:[C4H7+H]+H+;91.0535:[C7H9-2H]+;95.0482:[C6H9O-2H]+;95.0864:[C7H11]+;107.0502:[C7H9O-2H]+;111.0452:[C6H8O2-H]+;123.0439:[C7H9O2-2H]+;125.0601:[C7H9O2]+;125.0955:[C8H12O]+H+;135.0786:[C9H12O-H]+;141.0915:[C8H11O2+H]+H+;161.0962:[C11H15O-2H]+;179.1064:[C11H15O2]+;180.1092:[C11H15O2]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA XBIYGXBPWHLVBE 300.81492031551403 57.0694_99.9;91.0535_48.6;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 16 35 957 957_CNP0394193 0.888263842849561 0.9083509296526096 InChI=1S/C15H22O2/c1-10(2)6-5-7-11(3)12-8-13(16)15(4)14(9-12)17-15/h6,12,14H,3,5,7-9H2,1-2,4H3 448.0;1244.0;348.0;1244.0;1044.0;696.0;1244.0;696.0;348.0;1144.0;1068.0;1244.0;348.0;348.0;448.0 2 57.0694:C([C])([C])=[C];79.0206:[C](=[C])[C][C][C]=O;93.037:C(=[C])([C])[C][C][C]=O;95.0482:C(=[C])([C])[C][C][C]=O;95.0864:[C]([C][C][C]=[C])=[C][C];107.0502:[C]([C])C(=[C])[C][C][C]=O;111.0452:[C]1[C]C([C]2[C]([C]1)O2)=O;125.0601:[C]1[C]C(C2([C])[C]([C]1)O2)=O;125.0955:[C]([C])C(=[C])[C]([C][C]=O)[C];135.0786:[C](=[C])[C]1[C]C([C]([C])[C][C]1)=O;161.0962:[C]([C][C]C(=[C])[C]([C][C]=O)[C])=[C][C];179.1064:[C]([C])C(=[C])[C]1[C]C(C2([C])[C]([C]1)O2)=O;180.1092:[C]([C])C(=[C])[C]1[C]C(C2([C])[C]([C]1)O2)=O;181.1119:[C]([C])C(=[C])[C]1[C]C(C2([C])[C]([C]1)O2)=O;219.1372:[C]([C][C]C(=[C])[C]1[C]C(C2([C])[C]([C]1)O2)=O)=[C][C] 234.161979944 CNP0302893 C15H22O2 57.0694:[C4H7+H]+H+;79.0206:[C5H5O-2H]+;93.037:[C6H7O-2H]+;95.0482:[C6H7O]+;95.0864:[C7H10]+H+;107.0502:[C7H9O-2H]+;111.0452:[C6H6O2]+H+;125.0601:[C7H9O2]+;125.0955:[C8H11O+H]+H+;135.0786:[C9H11O]+;161.0962:[C11H15O-2H]+;179.1064:[C11H15O2]+;180.1092:[C11H15O2]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA ASPDWBKRRVOIEC 297.07457646059214 57.0694_99.9;79.0206_12.4;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;125.0601_15.4;125.0955_19.4;135.0786_10.8;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 15 35 957 957_CNP0302893 0.8683457974473534 0.9005350002850776 InChI=1S/C15H22O2/c1-10(2)6-14-7-13(9-17-14)12-5-4-11(3)15(16)8-12/h4,7,9-10,12,15-16H,5-6,8H2,1-3H3 348.0;796.0;348.0;908.0;1044.0;796.0;808.0;796.0;1684.0;1044.0;1144.0;448.0;796.0;2251.0;908.0;708.0;808.0;448.0;696.0;696.0 2 57.0694:[C]([C])([C])[C];79.0206:[c]1[c]c([C])o[c]1;91.0535:[C]1[C]=C([C])[C][C][C]1;93.037:c1([c]c([C])o[c]1)[C];95.0482:[C]1[C]=[C][C]([C][C]1)[O];95.0864:[C]1[C]=C([C])[C][C][C]1;107.0502:[C]([C])[C]c1[c][c][c]o1;117.0714:[C]1[C]=C([C])[C][C][C]1[c][c];123.0439:[C]([C][C][O])c1[c][c]o[c]1;125.0601:[C]([C][C][O])c1[c][c]o[c]1;125.0955:[C]([C])([C])[C]c1[c][c][c]o1;135.0786:[C]([C])([C])[C]c1[c]c([c]o1)[C];141.0915:C([C])(=[C])[C]([C][C][c][c]o)[O];157.0608:[C]1[C]=C([C])[C][C][C]1c2[c][c]o[c]2;159.0807:[C]1[C]=C([C])[C][C][C]1c2[c][c]o[c]2;161.0962:[C]1[C]=C([C])[C][C][C]1c2[c][c]o[c]2;179.1064:[C]1[C]=C([C])[C]([C][C]1c2[c][c]o[c]2)[O];180.1092:[C]([C])([C])[C]c1[c]c([c]o1)[C][C][C][O];181.1119:[C]([C])([C])[C]c1[c]c([c]o1)[C][C][C][O];219.1372:[C]1[C]=C([C])[C]([C][C]1c2[c]c([C][C][C])o[c]2)[O] 234.161979944 CNP0232470 C15H22O2 57.0694:[C4H9]+;79.0206:[C5H4O-H]+;91.0535:[C7H9-2H]+;93.037:[C6H5O]+;95.0482:[C6H8O-H]+;95.0864:[C7H9+H]+H+;107.0502:[C7H8O-H]+;117.0714:[C9H10-H]+;123.0439:[C7H7O2]+;125.0601:[C7H7O2+H]+H+;125.0955:[C8H11O+H]+H+;135.0786:[C9H12O-H]+;141.0915:[C8H10O2+2H]+H+;157.0608:[C11H11O-2H]+;159.0807:[C11H11O]+;161.0962:[C11H11O+H]+H+;179.1064:[C11H13O2+H]+H+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA SNMIMWYZCXBQQW 294.51839048586817 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;117.0714_12.4;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;157.0608_11.1;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 20 35 957 957_CNP0232470 0.8708454660300045 0.8866055918253797 InChI=1S/C15H22O2/c1-4-5-6-7-8-9-10-11-12-17-15(16)13-14(2)3/h14H,4-5,10-13H2,1-3H3 348.0;348.0;348.0;1297.0;1197.0;708.0;696.0;808.0;796.0;696.0;1291.0;708.0;1185.0;937.0;1291.0;1091.0;448.0;837.0;937.0 2 57.0694:[C]([C])([C])[C];91.0535:[C]([C])[C]C#CC#[C];93.037:C([C])#C[C][C][C][O];95.0482:C([C])#C[C][C][C][O];107.0502:C(#[C])C#C[C][C][C][O];111.0452:C(#[C])[C][C][C]O[C]=O;117.0714:[C]([C])C#CC#C[C][C][C];123.0439:C(#[C])[C][C][C]OC([C])=O;125.0601:C(#[C])[C][C][C]OC([C])=O;125.0955:[C]([C])[C]O[C][C][C]([C])[C];135.0786:[C]([C])C#CC#C[C][C][C][O];141.0915:[C]([C])[C][C]OC([C][C][C])=O;157.121:[C]([C])[C][C]OC([C][C]([C])[C])=O;159.0807:[C]([C])[C]C#CC#C[C][C][C]O[C];161.0962:[C]([C])[C]C#CC#C[C][C][C]O[C];179.1064:[C]([C])[C]C#CC#C[C][C][C]O[C]=O;180.1092:C([C])#C[C][C][C]OC([C][C]([C])[C])=O;181.1119:C([C])#C[C][C][C]OC([C][C]([C])[C])=O;219.1372:[C]([C])C#CC#C[C][C][C]OC([C][C]([C])[C])=O 234.161979944 CNP0279487 C15H22O2 57.0694:[C4H9]+;91.0535:[C7H7]+;93.037:[C6H6O-H]+;95.0482:[C6H6O]+H+;107.0502:[C7H6O]+H+;111.0452:[C6H6O2]+H+;117.0714:[C9H10-H]+;123.0439:[C7H8O2-H]+;125.0601:[C7H8O2]+H+;125.0955:[C8H15O-2H]+;135.0786:[C9H10O]+H+;141.0915:[C8H12O2]+H+;157.121:[C9H15O2+H]+H+;159.0807:[C11H13O-2H]+;161.0962:[C11H13O]+;179.1064:[C11H13O2+H]+H+;180.1092:[C11H15O2]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA NVMLEKVHEUTCIU 289.9628019094422 57.0694_99.9;91.0535_48.6;93.037_70.2;95.0482_32.4;107.0502_15.4;111.0452_14.3;117.0714_12.4;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;157.121_10.8;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 19 35 957 957_CNP0279487 0.8436986032028032 0.8821214674740709 InChI=1S/C15H22O2/c1-10(2)7-13(16)9-12(4)14-6-5-11(3)8-15(14)17/h8,10,14H,4-7,9H2,1-3H3 348.0;1244.0;348.0;1291.0;796.0;696.0;1191.0;1044.0;1144.0;1291.0;1044.0;1144.0;348.0;348.0;1291.0;1091.0;448.0;696.0;696.0 2 57.0694:[C]([C])([C])[C];79.0206:[C][C][C]=[C][C]=O;91.0535:[C]1[C]C([C])=[C][C][C]1;93.037:[C]1[C][C]=[C]C([C]1)=O;95.0482:[C]1[C][C]=[C]C([C]1)=O;95.0864:[C]1[C]C([C])=[C][C][C]1;107.0502:[C]([C])=[C]C([C][C]=[C])=O;111.0452:C(=[C])([C][C]=O)[C][C]=O;117.0714:[C]1[C]C([C])=[C][C][C]1[C]=[C];123.0439:C(=[C])([C]C([C])=O)[C][C]=O;125.0601:C(=[C])([C]C([C])=O)[C][C]=O;125.0955:[C]([C])([C])[C]C([C][C]=[C])=O;135.0786:[C]1[C]C([C])=[C]C([C]1[C]=[C])=O;159.0807:[C]1[C]C([C])=[C]C([C]1C(=[C])[C][C])=O;161.0962:[C]1[C]C([C])=[C]C([C]1C(=[C])[C][C])=O;179.1064:[C]1[C]C([C])=[C]C([C]1C(=[C])[C][C]=O)=O;180.1092:[C]([C])([C])[C]C([C]C(=[C])[C]([C])[C]=O)=O;181.1119:[C]([C])([C])[C]C([C]C(=[C])[C]([C])[C]=O)=O;219.1372:[C]1[C]C([C])=[C]C([C]1C(=[C])[C]C([C][C][C])=O)=O 234.161979944 CNP0326135 C15H22O2 57.0694:[C4H9]+;79.0206:[C5H5O-2H]+;91.0535:[C7H9-2H]+;93.037:[C6H6O-H]+;95.0482:[C6H6O]+H+;95.0864:[C7H9+H]+H+;107.0502:[C7H7O]+;111.0452:[C6H5O2+H]+H+;117.0714:[C9H11-2H]+;123.0439:[C7H7O2]+;125.0601:[C7H7O2+H]+H+;125.0955:[C8H13O]+;135.0786:[C9H11O]+;159.0807:[C11H13O-2H]+;161.0962:[C11H13O]+;179.1064:[C11H13O2+H]+H+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA WNGWJVAIJTYKCV 288.49627691455817 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;117.0714_12.4;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 19 35 957 957_CNP0326135 0.8409563880175996 0.8711285992890604 InChI=1S/C15H22O2/c1-9(2)7-13(16)15-11(4)12-6-5-10(3)8-14(12)17-15/h8-9,12,14-15H,4-7H2,1-3H3 348.0;1244.0;348.0;1504.0;1244.0;1044.0;708.0;1244.0;1144.0;1044.0;1056.0;708.0;696.0;708.0;1268.0;1068.0;448.0;696.0;696.0 2 57.0694:[C]([C])([C])[C];79.0206:C1(=[C])[C][C]O[C]1;91.0535:[C]([C])=[C][C][C][C]=[C];93.037:C1(=[C])[C]([C])[C]O[C]1;95.0482:C1(=[C])[C]([C])[C]O[C]1;95.0864:[C]1[C]C([C])=[C][C][C]1;107.0502:[C]([C])[C]1C(=[C])[C]O[C]1;111.0452:C1(=[C])[C][C]O[C]1[C]=O;123.0439:C1(=[C])[C][C]O[C]1C([C])=O;125.0601:[C]([C])[C]C([C]([C]=[C])[O])=O;125.0955:[C]([C])([C])[C]C([C][C]=[C])=O;135.0786:[C]1[C][C]=[C][C]2[C]1C(=[C])[C]O2;141.0915:[C]([C])([C])[C]C([C]([C]=[C])[O])=O;159.0807:[C]1[C]C([C])=[C][C][C]1C(=[C])[C][C]=O;161.0962:[C]1[C]C([C])=[C][C][C]1C(=[C])[C][C]=O;179.1064:[C]1[C]C([C])=[C][C]2[C]1C(=[C])[C]([C]=O)O2;180.1092:[C]([C])([C])[C]C([C]1C(=[C])[C]([C])[C]O1)=O;181.1119:[C]([C])([C])[C]C([C]1C(=[C])[C]([C])[C]O1)=O;219.1372:[C]1[C]C([C])=[C][C]2[C]1C(=[C])[C](C([C][C][C])=O)O2 234.161979944 CNP0326682 C15H22O2 57.0694:[C4H9]+;79.0206:[C5H5O-2H]+;91.0535:[C7H8-H]+;93.037:[C6H7O-2H]+;95.0482:[C6H7O]+;95.0864:[C7H10]+H+;107.0502:[C7H9O-2H]+;111.0452:[C6H5O2+H]+H+;123.0439:[C7H7O2]+;125.0601:[C7H9O2]+;125.0955:[C8H12O]+H+;135.0786:[C9H10O]+H+;141.0915:[C8H12O2]+H+;159.0807:[C11H13O-2H]+;161.0962:[C11H13O]+;179.1064:[C11H13O2+H]+H+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA IHICBXCECHBHGF 284.9010786783456 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 19 35 957 957_CNP0326682 0.8608177092847714 0.868622215898074 InChI=1S/C15H22O2/c1-10(2)7-14(16)8-12(4)13-6-5-11(3)15(17)9-13/h5-6,9-10,12,17H,7-8H2,1-4H3 348.0;1672.0;348.0;808.0;696.0;896.0;1672.0;348.0;708.0;1672.0;1572.0;1572.0;348.0;1772.0;908.0;708.0;808.0;448.0;1324.0;1224.0 2 57.0694:[C]([C])([C])[C];79.0206:[c][c][c]c([c])[O];91.0535:[c]1[c]c([C])[c][c][c]1;93.037:[c]1[c][c]c([c][c]1)[O];95.0482:[c]1[c][c]c([c][c]1)[O];95.0864:[c]([c][c][C])[c][C][C];107.0502:[c]1[c]c([C])c([c][c]1)[O];117.0714:[c]1[c]c([C])[c][c]c1[C][C];123.0439:[C]([C])([C][C]=O)[c][c][c][O];125.0601:[C]([C])([C][C]=O)[c][c][c][O];125.0955:[C]([C])[C]C([C][C]([C])[c])=O;135.0786:[c]1[c]c([C])c([c]c1[C][C])[O];141.0915:[C]([C])([C]C([C])=O)[c][c][c][O];157.0608:[c]1[c]c([C])[c][c]c1[C]([C])[C][C]=O;159.0807:[c]1[c]c([C])[c][c]c1[C]([C])[C][C]=O;161.0962:[c]1[c]c([C])[c][c]c1[C]([C])[C][C]=O;179.1064:[c]1[c]c([C])c([c]c1[C]([C])[C][C]=O)[O];180.1092:[C]([C])([C])[C]C([C][C]([C])[c][c][c][O])=O;181.1119:[C]([C])([C])[C]C([C][C]([C])[c][c][c][O])=O;219.1372:[c]1[c]c([C])c([c]c1[C]([C])[C]C([C][C][C])=O)[O] 234.161979944 CNP0323402 C15H22O2 57.0694:[C4H9]+;79.0206:[C5H4O-H]+;91.0535:[C7H5+H]+H+;93.037:[C6H4O]+H+;95.0482:[C6H4O+2H]+H+;95.0864:[C7H9+H]+H+;107.0502:[C7H7O]+;117.0714:[C9H9]+;123.0439:[C7H8O2-H]+;125.0601:[C7H8O2]+H+;125.0955:[C8H12O]+H+;135.0786:[C9H11O]+;141.0915:[C8H10O2+2H]+H+;157.0608:[C11H11O-2H]+;159.0807:[C11H11O]+;161.0962:[C11H11O+H]+H+;179.1064:[C11H13O2+H]+H+;180.1092:[C11H17O2-H]+;181.1119:[C11H17O2]+;219.1372:[C14H19O2]+ UHFFFAOYSA VLJVBISZYRTNJO 284.08137039158254 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;117.0714_12.4;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;157.0608_11.1;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 20 35 957 957_CNP0323402 0.9240868622632897 0.8634652176059687 InChI=1S/C15H22O2/c1-11(2)5-4-6-12(3)14-8-7-13(10-16)9-15(14)17/h7-9,11,16-17H,3-6,10H2,1-2H3 348.0;1672.0;348.0;1672.0;696.0;896.0;796.0;808.0;1224.0;348.0;448.0;1772.0;1572.0;896.0;696.0;796.0;448.0;1160.0;1772.0 2 57.0694:[C]([C])([C])[C];79.0206:[C](=[C])[c]c([c])[O];91.0535:[C]([C])C(=[C])[c][c][c];93.037:[c]1[c][c][c]c([c]1)[O];95.0482:[c]1[c][c][c]c([c]1)[O];95.0864:[C]([C][C][C]=[C])[C][C];107.0502:[c]1[c]c([c]c([c]1)[O])[C];111.0452:[c][c]c([c][c][O])[C][O];123.0439:[c]1[c]c([c]c([c]1)[O])[C][O];125.0601:[c]1[c]c([c]c([c]1)[O])[C][O];125.0955:[C][C][C]C(=[C])[c]c([c])[O];135.0786:[C]([C])C(=[C])c([c][c])c([c])[O];157.0608:[C][C][C]C(=[C])c1[c][c][c][c]c1[O];159.0807:[C][C][C]C(=[C])c1[c][c][c][c]c1[O];161.0962:[C][C][C]C(=[C])c1[c][c][c][c]c1[O];179.1064:[C]([C])C(=[C])c1[c][c]c([c]c1[O])[C][O];180.1092:[C][C][C][C]c1[c][c]c([c]c1[O])[C][O];181.1119:[C][C][C]C(=[C])c([c][c][c][C][O])[c][O];219.1372:[C]([C][C]C(=[C])c1[c][c]c([c]c1[O])[C][O])[C][C] 234.161979944 CNP0286021 C15H22O2 57.0694:[C4H9]+;79.0206:[C5H4O-H]+;91.0535:[C7H8-H]+;93.037:[C6H4O]+H+;95.0482:[C6H4O+2H]+H+;95.0864:[C7H12-H]+;107.0502:[C7H5O+H]+H+;111.0452:[C6H7O2]+;123.0439:[C7H7O2]+;125.0601:[C7H7O2+H]+H+;125.0955:[C8H10O+2H]+H+;135.0786:[C9H10O]+H+;157.0608:[C11H11O-2H]+;159.0807:[C11H11O]+;161.0962:[C11H11O+H]+H+;179.1064:[C11H13O2+H]+H+;180.1092:[C11H13O2+2H]+H+;181.1119:[C11H14O2+2H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA JNLUDAPAVJCDDS 282.39478315594107 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;157.0608_11.1;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 19 35 957 957_CNP0286021 0.9242408084565833 0.8573943272906445 InChI=1S/C15H22O2/c1-10(2)7-14(16)8-12(4)13-6-5-11(3)15(17)9-13/h5,8,10,13H,6-7,9H2,1-4H3 348.0;1244.0;348.0;1291.0;796.0;696.0;1191.0;1244.0;1044.0;1144.0;348.0;696.0;1291.0;1091.0;448.0;696.0;696.0 2 57.0694:[C]([C])([C])[C];79.0206:[C][C]=[C]C([C])=O;91.0535:[C]1[C]=C([C])[C][C][C]1;93.037:[C]1[C]=[C]C([C][C]1)=O;95.0482:[C]1[C]=[C]C([C][C]1)=O;95.0864:[C]1[C]=C([C])[C][C][C]1;107.0502:C([C])(=[C]C([C])=O)[C][C];123.0439:C([C])(=[C][C]=O)[C][C][C]=O;125.0601:C([C])(=[C][C]=O)[C][C][C]=O;125.0955:[C]([C])([C])[C]C([C]=[C][C])=O;135.0786:[C]1[C]=[C]C([C][C]1C([C])=[C])=O;159.0807:[C]1[C]=C([C])C([C][C]1C([C])=[C][C])=O;161.0962:[C]1[C]=C([C])C([C][C]1C([C])=[C][C])=O;179.1064:[C]1[C]=C([C])C([C][C]1C([C])=[C][C]=O)=O;180.1092:[C]([C])([C])[C]C([C]=C([C])[C][C][C]=O)=O;181.1119:[C]([C])([C])[C]C([C]=C([C])[C][C][C]=O)=O;219.1372:[C]1[C]=C([C])C([C][C]1C([C])=[C]C([C][C][C])=O)=O 234.161979944 CNP0231338 C15H22O2 57.0694:[C4H9]+;79.0206:[C5H5O-2H]+;91.0535:[C7H9-2H]+;93.037:[C6H6O-H]+;95.0482:[C6H6O]+H+;95.0864:[C7H9+H]+H+;107.0502:[C7H9O-2H]+;123.0439:[C7H7O2]+;125.0601:[C7H7O2+H]+H+;125.0955:[C8H13O]+;135.0786:[C9H10O]+H+;159.0807:[C11H13O-2H]+;161.0962:[C11H13O]+;179.1064:[C11H13O2+H]+H+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA KXTCYNARSLCXMW 280.4093091389184 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 17 35 957 957_CNP0231338 0.8238284808397631 0.8532556234394502 InChI=1S/C15H22O2/c1-11(2)5-4-6-12(3)14-8-7-13(10-16)9-15(14)17/h6-9,11,16-17H,4-5,10H2,1-3H3 348.0;1672.0;348.0;1672.0;696.0;896.0;796.0;808.0;1224.0;348.0;448.0;1772.0;1172.0;896.0;696.0;796.0;448.0;1672.0;1772.0 2 57.0694:[C]([C])([C])[C];79.0206:[c][c][c][c][c][O];91.0535:[C]([C])=C([C])[c][c][c];93.037:[c]1[c][c][c]c([c]1)[O];95.0482:[c]1[c][c][c]c([c]1)[O];95.0864:[C]([C][C]=[C][C])[C][C];107.0502:[c]1[c]c([c]c([c]1)[O])[C];111.0452:[c][c]c([c][c][O])[C][O];123.0439:[c]1[c]c([c]c([c]1)[O])[C][O];125.0601:[c]1[c]c([c]c([c]1)[O])[C][O];125.0955:[C][C][C]=C([C])[c]c([c])[O];135.0786:[c]1[c]c([c]c(c1[C][C])[O])[C];157.0608:[C][C][C]=C([C])c1[c][c][c][c]c1[O];159.0807:[C][C][C]=C([C])c1[c][c][c][c]c1[O];161.0962:[C][C][C]=C([C])c1[c][c][c][c]c1[O];179.1064:[C]([C])=C([C])c1[c][c]c([c]c1[O])[C][O];180.1092:[C][C][C]=C([C])c([c][c][c][C][O])[c][O];181.1119:[C][C][C]=C([C])c([c][c][c][C][O])[c][O];219.1372:[C]([C][C]=C([C])c1[c][c]c([c]c1[O])[C][O])[C][C] 234.161979944 CNP0146949 C15H22O2 57.0694:[C4H9]+;79.0206:[C5H4O-H]+;91.0535:[C7H8-H]+;93.037:[C6H4O]+H+;95.0482:[C6H4O+2H]+H+;95.0864:[C7H12-H]+;107.0502:[C7H5O+H]+H+;111.0452:[C6H7O2]+;123.0439:[C7H7O2]+;125.0601:[C7H7O2+H]+H+;125.0955:[C8H10O+2H]+H+;135.0786:[C9H8O+2H]+H+;157.0608:[C11H11O-2H]+;159.0807:[C11H11O]+;161.0962:[C11H11O+H]+H+;179.1064:[C11H13O2+H]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H14O2+2H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA NWPUHDAIOGMKFI 279.0557533120315 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;157.0608_11.1;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 19 35 957 957_CNP0146949 0.8949983958580483 0.8524395461084284 InChI=1S/C15H22O2/c1-2-3-4-5-6-7-8-9-13-10-14(16)12-15(17)11-13/h7-8,10-12,16-17H,2-6,9H2,1H3 348.0;1584.0;348.0;1672.0;808.0;1572.0;796.0;808.0;448.0;348.0;448.0;1772.0;1572.0;908.0;708.0;808.0;448.0;1672.0;1772.0 2 57.0694:[C]([C])[C][C];79.0206:[c]([c])[c]c([c])[O];91.0535:[C]([C])=[C][C]c([c])[c];93.037:[c]1[c][c][c]c([c]1)[O];95.0482:[C](=[C])[C][c][c][c][O];95.0864:[C]([C])[C][C][C][C]=[C];107.0502:c1([C])[c][c][c]c([c]1)[O];111.0452:[c]1[c]c([c]c([c]1)[O])[O];123.0439:c1([C])[c]c([c]c([c]1)[O])[O];125.0601:c1([C])[c]c([c]c([c]1)[O])[O];125.0955:[C]([C])[C]=[C][C][c][c][c][O];135.0786:[C]([C])[C]=[C][C][c][c]c([c])[O];157.0608:[C]([C])[C]=[C][C]c1[c][c][c]c([c]1)[O];159.0807:[C]([C])[C]=[C][C]c1[c][c][c]c([c]1)[O];161.0962:[C]([C])[C]=[C][C]c1[c][c][c]c([c]1)[O];179.1064:[C]([C])[C]=[C][C]c1[c]c([c]c([c]1)[O])[O];180.1092:[C]([C])[C][C]=[C][C][c][c]c([c][c][O])[O];181.1119:[C]([C])[C][C]=[C][C][c][c]c([c][c][O])[O];219.1372:[C]([C])[C][C][C][C]=[C][C]c1[c]c([c]c([c]1)[O])[O] 234.161979944 CNP0233218 C15H22O2 57.0694:[C4H9]+;79.0206:[C5H3O]+;91.0535:[C7H8-H]+;93.037:[C6H3O+H]+H+;95.0482:[C6H6O]+H+;95.0864:[C7H12-H]+;107.0502:[C7H5O+H]+H+;111.0452:[C6H5O2+H]+H+;123.0439:[C7H7O2]+;125.0601:[C7H7O2+H]+H+;125.0955:[C8H10O+2H]+H+;135.0786:[C9H11O]+;157.0608:[C11H11O-2H]+;159.0807:[C11H11O]+;161.0962:[C11H11O+H]+H+;179.1064:[C11H13O2+H]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H14O2+2H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA VKWFGJNPZKSIEL 278.7888566539689 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;157.0608_11.1;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 19 35 957 957_CNP0233218 0.8810083894219148 0.8523997547374866 InChI=1S/C15H22O2/c1-3-4-5-6-7-8-15(16)17-14-11-9-13(2)10-12-14/h9-12H,3-8H2,1-2H3 348.0;1684.0;348.0;360.0;708.0;908.0;360.0;1572.0;896.0;1572.0;1303.0;1191.0;1572.0;1324.0;1291.0;1091.0;448.0;1324.0;1224.0 2 57.0694:[C]([C])[C][C];79.0206:[c]([c])c([c][c])[O];91.0535:[c]1[c]c([C])[c][c][c]1;93.037:[c]1[c][c][c][c]c1[O];95.0482:[c]1[c][c][c][c]c1[O];107.0502:[c]1[c]c([C])[c][c]c1[O];111.0452:[C]([C])[C]C(=O)O[c][c];123.0439:[c]1[c][c][c][c]c1O[C]=O;125.0601:[C]([C])[C][C]C(=O)O[c][c];125.0955:[C]([C])[C][C][C][C][C][C][O];135.0786:[c]1[c]c([C])[c][c]c1O[C][C];141.0915:[C]([C])[C][C][C][C]C(=O)O[c];157.121:[C]([C])[C][C][C][C][C]C(=O)O[c];159.0807:[C]([C])[C][C]Oc1[c][c]c([C])[c][c]1;161.0962:[C]([C])[C][C]Oc1[c][c]c([C])[c][c]1;179.1064:[C]([C])[C]C(=O)Oc1[c][c]c([C])[c][c]1;180.1092:[C]([C])[C][C][C][C][C]C(=O)Oc([c])[c];181.1119:[C]([C])[C][C][C][C][C]C(=O)Oc([c])[c];219.1372:[C]([C])[C][C][C][C]C(=O)Oc1[c][c]c([C])[c][c]1 234.161979944 CNP0002791 C15H22O2 57.0694:[C4H9]+;79.0206:[C5H4O-H]+;91.0535:[C7H7]+;93.037:[C6H4O]+H+;95.0482:[C6H4O+2H]+H+;107.0502:[C7H7O]+;111.0452:[C6H7O2]+;123.0439:[C7H4O2+2H]+H+;125.0601:[C7H9O2]+;125.0955:[C8H15O-2H]+;135.0786:[C9H9O+H]+H+;141.0915:[C8H12O2]+H+;157.121:[C9H15O2+H]+H+;159.0807:[C11H13O-2H]+;161.0962:[C11H13O]+;179.1064:[C11H13O2+H]+H+;180.1092:[C11H17O2-H]+;181.1119:[C11H17O2]+;219.1372:[C14H19O2]+ UHFFFAOYSA ALRYNTSLFYRKGF 278.7758429559768 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;157.121_10.8;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 19 35 957 957_CNP0002791 0.8754257445381532 0.8516121547990673 InChI=1S/C15H22O2/c1-4-5-8-16-10-15(11-17-15)14-7-6-12(2)9-13(14)3/h6-7,9H,4-5,8,10-11H2,1-3H3 360.0;1672.0;348.0;696.0;1672.0;1572.0;1324.0;1572.0;1572.0;1056.0;1672.0;1572.0;1932.0;896.0;1224.0;2132.0;1256.0;360.0;460.0;1256.0;1224.0 2 57.0694:[C]([C])[C][C];79.0206:[c]([c])[c][C]1[C]O1;91.0535:[c]1[c][c][c]c([C])[c]1;93.037:[c]([C])c([c])[C]1[C]O1;95.0482:[c]([C])c([c])[C]1[C]O1;95.0864:[c][c]c([C])[c][c][C];107.0502:c([C])([c])c([c])[C]1[C]O1;111.0452:[c]([c])C1([C]O[C])[C]O1;117.0714:[c]1[c]c([C])[c]c([C])c1[C];123.0439:[c]([c])[c]C1([C]O[C])[C]O1;125.0601:[C]([C])O[C]C1([C]O1)[c][c];125.0955:[C]([C])[C][C]O[C][C][c][c];135.0786:[c]1[c][c][c]c([C])c1[C]2[C]O2;141.0915:[C]([C])[C][C]O[C]C1([C]O1)[c];157.121:[C]([C])[C][C]O[C][C]([c][c][C])[O];159.0807:[c]1[c]c([C])[c]c([C])c1[C][C]O[C];161.0962:[c]1[c]c([C])[c]c([C])c1C2([C])[C]O2;179.1064:[c]1[c]c([C])[c]c([C])c1C2([C][O])[C]O2;180.1092:[c]1[c]c([C])[c]c([C])c1[C]([C]O[C])[O];181.1119:[C]([C])[C][C]O[C]C1([C]O1)c([c])[c][C];219.1372:[C]([C])[C]O[C]C1([C]O1)c2[c][c]c([C])[c]c2[C] 234.161979944 CNP0278630 C15H22O2 57.0694:[C4H9]+;79.0206:[C5H4O-H]+;91.0535:[C7H6]+H+;93.037:[C6H6O-H]+;95.0482:[C6H6O]+H+;95.0864:[C7H9+H]+H+;107.0502:[C7H7O]+;111.0452:[C6H7O2]+;117.0714:[C9H9]+;123.0439:[C7H8O2-H]+;125.0601:[C7H9O2]+;125.0955:[C8H12O]+H+;135.0786:[C9H8O+2H]+H+;141.0915:[C8H13O2]+;157.121:[C9H14O2+2H]+H+;159.0807:[C11H13O-2H]+;161.0962:[C11H13O]+;179.1064:[C11H13O2+H]+H+;180.1092:[C11H13O2+2H]+H+;181.1119:[C11H17O2]+;219.1372:[C14H19O2]+ UHFFFAOYSA QSBPKEIAKIHAOB 278.5182597791579 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;117.0714_12.4;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;157.121_10.8;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 21 35 957 957_CNP0278630 0.860694106414796 0.8413126669990099 InChI=1S/C15H22O2/c1-2-3-4-8-11-15(16)17-13-12-14-9-6-5-7-10-14/h5-7,9-10H,2-4,8,11-13H2,1H3 348.0;348.0;348.0;1784.0;1584.0;1303.0;1684.0;1572.0;1572.0;1572.0;1291.0;1191.0;796.0;348.0;1291.0;1091.0;448.0;1572.0;1324.0 2 57.0694:[C]([C])[C][C];91.0535:[c]1[c][c][c]c([c]1)[C];93.037:[c]([c])c([c])[C][C][O];95.0482:[c]([c])c([c])[C][C][O];95.0864:[C]([C])[C][C][C][C][C];107.0502:[c]([c])c([c][c])[C][C][O];111.0452:[c]([c])[c][C][C]O[C]=O;123.0439:[c]([c])c([c])[C][C]O[C]=O;125.0601:[C]([C])C(=O)O[C][C][c][c];125.0955:[C]([C])[C][C][C][C][C]O[C];135.0786:[c]1[c][c][c]c([c]1)[C][C]O[C];141.0915:[C]([C])[C][C][C]C(=O)O[C][C];157.121:[C]([C])[C][C][C][C]C(=O)O[C][C];159.0807:[c]1[c][c][c]c([c]1)[C][C]O[C][C][C];161.0962:[c]1[c][c][c]c([c]1)[C][C]O[C][C][C];179.1064:[c]1[c][c][c]c([c]1)[C][C]OC([C][C])=O;180.1092:[C]([C])[C][C][C]C(=O)O[C][C][c][c][c];181.1119:[C]([C])[C][C][C][C]C(=O)O[C][C][c][c];219.1372:[C]([C])[C][C][C]C(=O)O[C][C]c1[c][c][c][c][c]1 234.161979944 CNP0176650 C15H22O2 57.0694:[C4H9]+;91.0535:[C7H7]+;93.037:[C6H7O-2H]+;95.0482:[C6H7O]+;95.0864:[C7H13-2H]+;107.0502:[C7H8O-H]+;111.0452:[C6H6O2]+H+;123.0439:[C7H7O2]+;125.0601:[C7H9O2]+;125.0955:[C8H15O-2H]+;135.0786:[C9H9O+H]+H+;141.0915:[C8H14O2-H]+;157.121:[C9H17O2]+;159.0807:[C11H13O-2H]+;161.0962:[C11H13O]+;179.1064:[C11H13O2+H]+H+;180.1092:[C11H16O2]+;181.1119:[C11H18O2-H]+;219.1372:[C14H19O2]+ UHFFFAOYSA YMPDQHXHLKFWNN 275.1498303802545 57.0694_99.9;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;157.121_10.8;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 19 35 957 957_CNP0176650 0.8534501578766291 0.8393576233742676 InChI=1S/C15H22O2/c1-2-3-4-5-6-7-8-15(17)13-9-11-14(16)12-10-13/h9-12,16H,2-8H2,1H3 348.0;1572.0;348.0;348.0;448.0;1191.0;1672.0;448.0;1672.0;796.0;1191.0;908.0;708.0;808.0;448.0;1572.0;1672.0 2 57.0694:[C]([C])[C][C];79.0206:[c][c]c([c])[C]=O;93.037:[c]1[c][c][c][c]c1[O];95.0482:[c]1[c][c][c][c]c1[O];107.0502:[c]1[c]c([c][c]c1[O])[C];111.0452:[c]([c][c]C([C])=O)[c][O];123.0439:[c]1[c]c([c][c]c1[O])[C]=O;125.0601:[C]([C])C([c][c][c][c][O])=O;125.0955:[C]([C])[C][C][C][C][C][C]=O;135.0786:[C]([C])[C]c1[c][c]c([c][c]1)[O];157.0608:[C]([C])[C][C]C(c1[c][c][c][c][c]1)=O;159.0807:[C]([C])[C][C]C(c1[c][c][c][c][c]1)=O;161.0962:[C]([C])[C][C]C(c1[c][c][c][c][c]1)=O;179.1064:[C]([C])[C][C]C(c1[c][c]c([c][c]1)[O])=O;180.1092:[C]([C])[C][C][C][C]C([c][c][c][c][O])=O;181.1119:[C]([C])[C][C][C][C]C([c][c][c][c][O])=O;219.1372:[C]([C])[C][C][C][C][C]C(c1[c][c]c([c][c]1)[O])=O 234.161979944 CNP0227218 C15H22O2 57.0694:[C4H9]+;79.0206:[C5H3O]+;93.037:[C6H5O]+;95.0482:[C6H5O+H]+H+;107.0502:[C7H5O+H]+H+;111.0452:[C6H5O2+H]+H+;123.0439:[C7H5O2+H]+H+;125.0601:[C7H7O2+H]+H+;125.0955:[C8H14O-H]+;135.0786:[C9H9O+H]+H+;157.0608:[C11H11O-2H]+;159.0807:[C11H11O]+;161.0962:[C11H11O+H]+H+;179.1064:[C11H13O2+H]+H+;180.1092:[C11H15O2]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA JZBXYOOARNRUME 274.51043679587804 57.0694_99.9;79.0206_12.4;93.037_70.2;95.0482_32.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;157.0608_11.1;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 17 35 957 957_CNP0227218 0.9189779844107903 0.8358997588275051 InChI=1S/C15H22O2/c1-10(2)8-15(16)17-14-7-6-12(5)9-13(14)11(3)4/h6-7,9-11H,8H2,1-5H3 348.0;1784.0;348.0;708.0;1684.0;1584.0;1224.0;708.0;1572.0;808.0;1572.0;1324.0;1684.0;708.0;1324.0;1291.0;1091.0;448.0;1224.0;1224.0 2 57.0694:[C]([C])([C])[C];79.0206:[c]([c][c][C])[c][O];91.0535:[c]1[c]c([C])[c][c][c]1;93.037:[c]([c]c([C])[c])[c][O];95.0482:[c]([c]c([C])[c])[c][O];95.0864:[C]([C])([C])[c][c][c][C];107.0502:[c]1[c]c([C])[c][c]c1[O];111.0452:[C]([C])[C]C(=O)O[c][c];117.0714:[c]1[c]c([C])[c]c([C][C])[c]1;123.0439:[c]([c][c][C])[c]OC([C])=O;125.0601:[C]([C])([C])[C]C(=O)O[c][c];125.0955:[C]([C])([C])c([c][c][C])[c][O];135.0786:[c]1[c]c([C])[c]c([C][C])c1[O];141.0915:[c]([c])[c]OC([C][C]([C])[C])=O;159.0807:[c]1[c]c([C])[c]c([C]([C])[C])c1O[C];161.0962:[c]1[c]c([C])[c]c([C]([C])[C])c1O[C];179.1064:[c]1[c]c([C])[c]c([C]([C])[C])c1O[C]=O;180.1092:[c]([c]c([C])[c])[c]OC([C][C]([C])[C])=O;181.1119:[C]([C])([C])[C]C(=O)Oc([c])[c][C]([C])[C];219.1372:[c]1[c]c([C])[c]c([C]([C])[C])c1OC([C][C][C])=O 234.161979944 CNP0310733 C15H22O2 57.0694:[C4H9]+;79.0206:[C5H5O-2H]+;91.0535:[C7H6]+H+;93.037:[C6H6O-H]+;95.0482:[C6H6O]+H+;95.0864:[C7H11]+;107.0502:[C7H6O]+H+;111.0452:[C6H7O2]+;117.0714:[C9H10-H]+;123.0439:[C7H7O2]+;125.0601:[C7H10O2-H]+;125.0955:[C8H11O+H]+H+;135.0786:[C9H10O]+H+;141.0915:[C8H11O2+H]+H+;159.0807:[C11H13O-2H]+;161.0962:[C11H13O]+;179.1064:[C11H13O2+H]+H+;180.1092:[C11H15O2]+H+;181.1119:[C11H17O2]+;219.1372:[C14H19O2]+ UHFFFAOYSA UUWAUYJLHCWFPZ 273.3795482679383 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;117.0714_12.4;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 20 35 957 957_CNP0310733 0.9140790126507025 0.8352400177093431 InChI=1S/C15H22O2/c1-2-3-4-5-6-10-13-17-15(16)14-11-8-7-9-12-14/h7-9,11-12H,2-6,10,13H2,1H3 348.0;1584.0;348.0;1203.0;1584.0;1784.0;460.0;1572.0;460.0;1572.0;1191.0;796.0;348.0;1291.0;1091.0;448.0;1572.0;1324.0 2 57.0694:[C]([C])[C][C];79.0206:[c]([c])c([c])[C]=O;91.0535:[c]1[c][c][c]c([c]1)[C];93.037:[c]([c])c([c][c])[C]=O;95.0482:[c]([c])c([c][c])[C]=O;107.0502:[c]1[c][c][c]c([c]1)[C]=O;111.0452:[C]([C])[C]OC([c][c])=O;123.0439:[c]1[c][c][c]c([c]1)C(=O)[O];125.0601:[C]([C])[C][C]OC([c][c])=O;135.0786:[c]1[c][c][c]c([c]1)[C]O[C][C];141.0915:[C]([C])[C][C][C][C][C]O[C]=O;157.121:[C]([C])[C][C][C][C][C][C]O[C]=O;159.0807:[C]([C])[C][C]O[C]c1[c][c][c][c][c]1;161.0962:[C]([C])[C][C]O[C]c1[c][c][c][c][c]1;179.1064:[C]([C])[C][C]OC(c1[c][c][c][c][c]1)=O;180.1092:[C]([C])[C][C][C][C][C]OC([c][c][c])=O;181.1119:[C]([C])[C][C][C][C][C][C]OC([c][c])=O;219.1372:[C]([C])[C][C][C][C][C]OC(c1[c][c][c][c][c]1)=O 234.161979944 CNP0121457 C15H22O2 57.0694:[C4H9]+;79.0206:[C5H3O]+;91.0535:[C7H5+H]+H+;93.037:[C6H4O]+H+;95.0482:[C6H4O+2H]+H+;107.0502:[C7H5O+H]+H+;111.0452:[C6H7O2]+;123.0439:[C7H5O2+H]+H+;125.0601:[C7H9O2]+;135.0786:[C9H9O+H]+H+;141.0915:[C8H14O2-H]+;157.121:[C9H17O2]+;159.0807:[C11H13O-2H]+;161.0962:[C11H13O]+;179.1064:[C11H13O2+H]+H+;180.1092:[C11H16O2]+;181.1119:[C11H18O2-H]+;219.1372:[C14H19O2]+ UHFFFAOYSA VECVSKFWRQYTAL 273.1637810937619 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;135.0786_10.8;141.0915_11.3;157.121_10.8;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 18 35 957 957_CNP0121457 0.8514640730168261 0.8352400177093431 InChI=1S/C15H22O2/c1-3-4-5-7-10-13(2)17-15(16)14-11-8-6-9-12-14/h6,8-9,11-13H,3-5,7,10H2,1-2H3 348.0;1584.0;348.0;1203.0;1584.0;1784.0;460.0;1572.0;460.0;1572.0;1191.0;796.0;348.0;1291.0;1091.0;448.0;1572.0;1324.0 2 57.0694:[C]([C])[C][C];79.0206:[c]([c])c([c])[C]=O;91.0535:[c]1[c][c][c]c([c]1)[C];93.037:[c]([c])c([c][c])[C]=O;95.0482:[c]([c])c([c][c])[C]=O;107.0502:[c]1[c][c][c]c([c]1)[C]=O;111.0452:[C]([C])([C])OC([c][c])=O;123.0439:[c]1[c][c][c]c([c]1)C(=O)[O];125.0601:[C]([C])[C]([C])OC([c][c])=O;135.0786:[c]1[c][c][c]c([c]1)[C]O[C][C];141.0915:[C]([C])[C][C][C][C]([C])O[C]=O;157.121:[C]([C])[C][C][C][C][C]([C])O[C]=O;159.0807:[c]1[c][c][c]c([c]1)[C]O[C]([C])[C][C];161.0962:[c]1[c][c][c]c([c]1)[C]O[C]([C])[C][C];179.1064:[c]1[c][c][c]c([c]1)C(=O)O[C]([C])[C][C];180.1092:[C]([C])[C][C][C][C]([C])OC([c][c][c])=O;181.1119:[C]([C])[C][C][C][C][C]([C])OC([c][c])=O;219.1372:[C]([C])[C][C][C][C]([C])OC(c1[c][c][c][c][c]1)=O 234.161979944 CNP0179635 C15H22O2 57.0694:[C4H9]+;79.0206:[C5H3O]+;91.0535:[C7H5+H]+H+;93.037:[C6H4O]+H+;95.0482:[C6H4O+2H]+H+;107.0502:[C7H5O+H]+H+;111.0452:[C6H7O2]+;123.0439:[C7H5O2+H]+H+;125.0601:[C7H9O2]+;135.0786:[C9H9O+H]+H+;141.0915:[C8H14O2-H]+;157.121:[C9H17O2]+;159.0807:[C11H13O-2H]+;161.0962:[C11H13O]+;179.1064:[C11H13O2+H]+H+;180.1092:[C11H16O2]+;181.1119:[C11H18O2-H]+;219.1372:[C14H19O2]+ UHFFFAOYSA WARXKCSTKHDFFE 273.1637810937619 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;135.0786_10.8;141.0915_11.3;157.121_10.8;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 18 35 957 957_CNP0179635 0.8514640730168261 0.8340320339935833 InChI=1S/C15H22O2/c1-2-3-5-12-15(16)17-13-8-11-14-9-6-4-7-10-14/h4,6-7,9-10H,2-3,5,8,11-13H2,1H3 348.0;348.0;348.0;1684.0;1684.0;1784.0;1572.0;1672.0;1572.0;1291.0;360.0;796.0;348.0;1291.0;1091.0;448.0;1572.0;1324.0 2 57.0694:[C]([C])[C][C];91.0535:[c]1[c][c][c]c([c]1)[C];95.0482:[c]([c])[c][C][C][C][O];95.0864:[c]([c])c([c])[C][C][C];107.0502:[c]([c])c([c])[C][C][C][O];111.0452:[C]([C][C]O[C]=O)[c][c];123.0439:[c]([c])[c][C][C][C]O[C]=O;125.0601:[c]([c])[c][C][C][C]O[C]=O;125.0955:[C]([C])[C][C][C][C]O[C][C];135.0786:[c]1[c][c][c]c([c]1)[C][C][C][O];141.0915:[C]([C])[C][C]C(=O)O[C][C][C];157.121:[C]([C])[C][C][C]C(=O)O[C][C][C];159.0807:[c]1[c][c][c]c([c]1)[C][C][C]O[C][C];161.0962:[c]1[c][c][c]c([c]1)[C][C][C]O[C][C];179.1064:[c]1[c][c][c]c([c]1)[C][C][C]OC([C])=O;180.1092:[C]([C])[C][C]C(=O)O[C][C][C][c][c][c];181.1119:[C]([C])[C][C][C]C(=O)O[C][C][C][c][c];219.1372:[C]([C])[C][C]C(=O)O[C][C][C]c1[c][c][c][c][c]1 234.161979944 CNP0381082 C15H22O2 57.0694:[C4H9]+;91.0535:[C7H7]+;95.0482:[C6H8O-H]+;95.0864:[C7H9+H]+H+;107.0502:[C7H9O-2H]+;111.0452:[C6H7O2]+;123.0439:[C7H8O2-H]+;125.0601:[C7H8O2]+H+;125.0955:[C8H15O-2H]+;135.0786:[C9H11O]+;141.0915:[C8H14O2-H]+;157.121:[C9H17O2]+;159.0807:[C11H13O-2H]+;161.0962:[C11H13O]+;179.1064:[C11H13O2+H]+H+;180.1092:[C11H16O2]+;181.1119:[C11H18O2-H]+;219.1372:[C14H19O2]+ UHFFFAOYSA RSOGLEKUVSFLMO 272.76871214076607 57.0694_99.9;91.0535_48.6;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;157.121_10.8;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 18 35 957 957_CNP0381082 0.8672703374461891 0.8338077837139305 InChI=1S/C15H22O2/c1-6-12(5)15(16)17-14-9-11(4)7-8-13(14)10(2)3/h7-10,12H,6H2,1-5H3 348.0;1784.0;348.0;708.0;1684.0;1584.0;1672.0;708.0;1572.0;808.0;1572.0;1324.0;1684.0;708.0;1672.0;1291.0;1091.0;448.0;1224.0;1224.0 2 57.0694:[C]([C])[C][C];79.0206:c([C])([c])[c][c][O];91.0535:[c]1[c]c([C])[c][c][c]1;93.037:[c][c]c([C])[c][c][O];95.0482:[c][c]c([C])[c][c][O];95.0864:[c]([c][c][C])[c][C][C];107.0502:[c]1[c]c([C])[c]c([c]1)[O];111.0452:[C]([C])([C])C(=O)O[c][c];117.0714:[c]1[c]c([C])[c][c]c1[C][C];123.0439:[c][c]c([C])[c][c]O[C]=O;125.0601:[C]([C])[C]([C])C(=O)O[c][c];125.0955:[C]([C])([C])[c]c([c][c][C])[O];135.0786:[c]1[c]c([C])[c]c(c1[C][C])[O];141.0915:[C]([C])([C])[c][c]OC([C][C])=O;159.0807:[c]1[c]c([C])[c]c(c1[C]([C])[C])O[C];161.0962:[c]1[c]c([C])[c]c(c1[C]([C])[C])O[C];179.1064:[c]1[c]c([C])[c]c(c1[C]([C])[C])O[C]=O;180.1092:[C]([C])[C]([C])C(=O)O[c][c]c([C])[c][c];181.1119:[C]([C])[C]([C])C(=O)O[c]c([c])[C]([C])[C];219.1372:[c]1[c]c([C])[c]c(c1[C]([C])[C])OC([C]([C])[C])=O 234.161979944 CNP0244092 C15H22O2 57.0694:[C4H9]+;79.0206:[C5H5O-2H]+;91.0535:[C7H6]+H+;93.037:[C6H6O-H]+;95.0482:[C6H6O]+H+;95.0864:[C7H9+H]+H+;107.0502:[C7H6O]+H+;111.0452:[C6H7O2]+;117.0714:[C9H10-H]+;123.0439:[C7H6O2]+H+;125.0601:[C7H10O2-H]+;125.0955:[C8H11O+H]+H+;135.0786:[C9H10O]+H+;141.0915:[C8H11O2+H]+H+;159.0807:[C11H13O-2H]+;161.0962:[C11H13O]+;179.1064:[C11H13O2+H]+H+;180.1092:[C11H15O2]+H+;181.1119:[C11H17O2]+;219.1372:[C14H19O2]+ UHFFFAOYSA NBUBCJBQVQEAAC 272.6953714805936 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;117.0714_12.4;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 20 35 957 957_CNP0244092 0.8999140834041156 0.8335212126543786 InChI=1S/C15H22O2/c1-10(2)8-15(16)17-14-9-12(5)6-7-13(14)11(3)4/h6-7,9-11H,8H2,1-5H3 348.0;1784.0;348.0;708.0;1684.0;1584.0;1672.0;708.0;1572.0;808.0;1572.0;1324.0;1684.0;708.0;1772.0;1291.0;1091.0;448.0;1224.0;1224.0 2 57.0694:[C]([C])([C])[C];79.0206:c([C])([c])[c][c][O];91.0535:[c]1[c]c([C])[c][c][c]1;93.037:[c][c]c([C])[c][c][O];95.0482:[c][c]c([C])[c][c][O];95.0864:[c]([c][c][C])[c][C][C];107.0502:[c]1[c]c([C])[c]c([c]1)[O];111.0452:[C]([C])[C]C(=O)O[c][c];117.0714:[c]1[c]c([C])[c][c]c1[C][C];123.0439:c([C])([c])[c][c]OC([C])=O;125.0601:[C]([C])([C])[C]C(=O)O[c][c];125.0955:[C]([C])([C])[c]c([c][c][C])[O];135.0786:[c]1[c]c([C])[c]c(c1[C][C])[O];141.0915:[C]([C])[C]C(=O)O[c][c][c][C];159.0807:[c]1[c]c([C])[c]c(c1[C]([C])[C])O[C];161.0962:[c]1[c]c([C])[c]c(c1[C]([C])[C])O[C];179.1064:[c]1[c]c([C])[c]c(c1[C]([C])[C])O[C]=O;180.1092:[c][c]c([C])[c][c]OC([C][C]([C])[C])=O;181.1119:[C]([C])([C])[C]C(=O)O[c]c([c])[C]([C])[C];219.1372:[c]1[c]c([C])[c]c(c1[C]([C])[C])OC([C][C][C])=O 234.161979944 CNP0260408 C15H22O2 57.0694:[C4H9]+;79.0206:[C5H5O-2H]+;91.0535:[C7H6]+H+;93.037:[C6H6O-H]+;95.0482:[C6H6O]+H+;95.0864:[C7H9+H]+H+;107.0502:[C7H6O]+H+;111.0452:[C6H7O2]+;117.0714:[C9H10-H]+;123.0439:[C7H7O2]+;125.0601:[C7H10O2-H]+;125.0955:[C8H11O+H]+H+;135.0786:[C9H10O]+H+;141.0915:[C8H10O2+2H]+H+;159.0807:[C11H13O-2H]+;161.0962:[C11H13O]+;179.1064:[C11H13O2+H]+H+;180.1092:[C11H15O2]+H+;181.1119:[C11H17O2]+;219.1372:[C14H19O2]+ UHFFFAOYSA NZIACPHCVAFJBR 272.6016489187916 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;117.0714_12.4;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 20 35 957 957_CNP0260408 0.8997448220700793 0.8237934521035156 InChI=1S/C15H22O2/c1-3-5-9-13(4-2)12-17-15(16)14-10-7-6-8-11-14/h6-8,10-11,13H,3-5,9,12H2,1-2H3 348.0;1584.0;348.0;1203.0;1584.0;1784.0;460.0;1672.0;460.0;1572.0;796.0;348.0;1291.0;1091.0;448.0;1572.0;1324.0 2 57.0694:[C]([C])[C][C];79.0206:[c]([c])c([c])[C]=O;91.0535:[c]1[c][c][c]c([c]1)[C];93.037:[c]([c])c([c][c])[C]=O;95.0482:[c]([c])c([c][c])[C]=O;107.0502:[c]1[c][c][c]c([c]1)[C]=O;111.0452:[C]([C])[C][C]OC([c])=O;123.0439:[c]1[c][c][c]c([c]1)C(=O)[O];125.0601:[C]([C])[C][C]OC([c][c])=O;141.0915:[C]([C])[C]([C][C][C])[C]O[C]=O;157.121:[C]([C])[C][C][C]([C][C])[C]O[C]=O;159.0807:[C]([C])[C][C]O[C]c1[c][c][c][c][c]1;161.0962:[C]([C])[C][C]O[C]c1[c][c][c][c][c]1;179.1064:[C]([C])[C][C]OC(c1[c][c][c][c][c]1)=O;180.1092:[C]([C])[C]([C][C][C])[C]OC([c][c][c])=O;181.1119:[C]([C])[C][C][C]([C][C])[C]OC([c][c])=O;219.1372:[C]([C])[C]([C][C][C])[C]OC(c1[c][c][c][c][c]1)=O 234.161979944 CNP0127810 C15H22O2 57.0694:[C4H9]+;79.0206:[C5H3O]+;91.0535:[C7H5+H]+H+;93.037:[C6H4O]+H+;95.0482:[C6H4O+2H]+H+;107.0502:[C7H5O+H]+H+;111.0452:[C6H8O2-H]+;123.0439:[C7H5O2+H]+H+;125.0601:[C7H9O2]+;141.0915:[C8H14O2-H]+;157.121:[C9H17O2]+;159.0807:[C11H13O-2H]+;161.0962:[C11H13O]+;179.1064:[C11H13O2+H]+H+;180.1092:[C11H16O2]+;181.1119:[C11H18O2-H]+;219.1372:[C14H19O2]+ UHFFFAOYSA UADWUILHKRXHMM 269.4202019127728 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;141.0915_11.3;157.121_10.8;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 17 35 957 957_CNP0127810 0.8448069520516768 0.8211027116218007 InChI=1S/C15H22O2/c1-2-3-4-5-9-12-14(15(16)17)13-10-7-6-8-11-13/h6-8,10-11,14H,2-5,9,12H2,1H3,(H,16,17) 348.0;348.0;796.0;1572.0;696.0;1572.0;1572.0;1191.0;796.0;908.0;348.0;708.0;808.0;448.0;1572.0;1324.0 2 57.0694:[C]([C])[C][C];91.0535:[c]1[c][c][c]c([c]1)[C];111.0452:[C]([C])[C]([c][c])C(=O)[O];117.0714:[c]1[c][c][c]c([c]1)[C][C][C];123.0439:[c]([c])c([c][c])[C]C(=O)[O];125.0601:[C]([C])[C][C]([c][c])C(=O)[O];135.0786:[c]1[c][c][c]c([c]1)[C]([C])[C][O];141.0915:[C]([C])[C][C][C][C][C]C(=O)[O];157.0608:[c]1[c][c][c]c([c]1)[C]([C][C][C])[C]=O;157.121:[C]([C])[C][C][C][C][C][C]C(=O)[O];159.0807:[c]1[c][c][c]c([c]1)[C]([C][C][C])[C]=O;161.0962:[c]1[c][c][c]c([c]1)[C]([C][C][C])[C]=O;179.1064:[c]1[c][c][c]c([c]1)[C]([C][C][C])C(=O)[O];180.1092:[C]([C])[C][C][C][C][C]([c][c][c])C(=O)[O];181.1119:[C]([C])[C][C][C][C][C][C]([c][c])C(=O)[O];219.1372:[C]([C])[C][C][C][C][C](c1[c][c][c][c][c]1)C(=O)[O] 234.161979944 CNP0086325 C15H22O2 57.0694:[C4H9]+;91.0535:[C7H5+H]+H+;111.0452:[C6H7O2]+;117.0714:[C9H9]+;123.0439:[C7H6O2]+H+;125.0601:[C7H9O2]+;135.0786:[C9H9O+H]+H+;141.0915:[C8H14O2-H]+;157.0608:[C11H11O-2H]+;157.121:[C9H17O2]+;159.0807:[C11H11O]+;161.0962:[C11H11O+H]+H+;179.1064:[C11H13O2+H]+H+;180.1092:[C11H16O2]+;181.1119:[C11H18O2-H]+;219.1372:[C14H19O2]+ UHFFFAOYSA COYMEIBAQDZJCT 268.54019996322177 57.0694_99.9;91.0535_48.6;111.0452_14.3;117.0714_12.4;123.0439_35.1;125.0601_15.4;135.0786_10.8;141.0915_11.3;157.0608_11.1;157.121_10.8;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 16 35 957 957_CNP0086325 0.8615025873574306 0.8203699873901126 InChI=1S/C15H22O2/c1-8(2)11-7-15(4,5)14(17)13-9(3)12(16)6-10(11)13/h6,9,13-14,17H,7H2,1-5H3 696.0;1044.0;348.0;1592.0;796.0;696.0;1044.0;1044.0;1144.0;796.0;696.0;1044.0;1044.0;1656.0;1256.0;1492.0;1056.0;796.0;696.0;696.0;696.0 2 57.0694:[C]([C])([C])[C];79.0206:[C]1=[C]C([C][C]1)=O;91.0535:C([C])([C])=C([C])[C]=[C];93.037:[C]1([C])C([C]=[C][C]1)=O;95.0482:[C]1([C])C([C]=[C][C]1)=O;95.0864:[C]([C])=[C][C][C]([C])[C];107.0502:C([C])([C])=[C][C]=[C][C]=O;111.0452:[C]1=[C]C([C][C]1[C][O])=O;123.0439:[C]1([C])C([C]=[C][C]1[C][O])=O;125.0601:[C]1([C])C([C]=[C][C]1[C][O])=O;125.0955:[C]([C])=[C][C]C([C])([C])[C][O];135.0786:C([C])([C])=[C][C]=[C]C([C][C])=O;141.0915:[C]([C])([C]=O)[C][C]([C]([C])[C])[O];157.0608:C([C])([C])=[C]C1=[C]C([C]([C])[C]1[C])=O;157.121:[C]([C])([C]=O)[C][C](C([C])([C])[C])[O];159.0807:C([C])([C])=[C]C1=[C]C([C]([C])[C]1[C])=O;161.0962:C([C])([C])=C([C])C1=[C]C([C]([C])[C]1)=O;179.1064:C([C])([C])=[C]C1=[C]C([C]([C])[C]1[C][O])=O;180.1092:[C]1([C])C([C]=[C][C]1[C](C([C])([C])[C])[O])=O;181.1119:[C]1([C])C([C]=[C][C]1[C](C([C])([C])[C])[O])=O;219.1372:[C]([C])=C1[C]C([C])([C])[C]([C]2[C]([C])C([C]=C12)=O)[O] 234.161979944 CNP0072273 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H3O]+;91.0535:[C7H9-2H]+;93.037:[C6H6O-H]+;95.0482:[C6H6O]+H+;95.0864:[C7H11]+;107.0502:[C7H7O]+;111.0452:[C6H5O2+H]+H+;123.0439:[C7H8O2-H]+;125.0601:[C7H8O2]+H+;125.0955:[C8H13O]+;135.0786:[C9H11O]+;141.0915:[C8H13O2]+;157.0608:[C11H11O-2H]+;157.121:[C9H15O2+H]+H+;159.0807:[C11H11O]+;161.0962:[C11H14O-H]+;179.1064:[C11H14O2]+H+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA XLMGTEHJZGGSIZ 268.30056378992646 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;157.0608_11.1;157.121_10.8;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 21 35 957 957_CNP0072273 0.8153684142311287 0.8154924515815659 InChI=1S/C15H22O2/c1-3-5-6-13(4-2)12-17-15-9-7-14(11-16)8-10-15/h7-11,13H,3-6,12H2,1-2H3 348.0;1324.0;348.0;1203.0;708.0;908.0;460.0;1672.0;460.0;1772.0;1572.0;1672.0;1291.0;796.0;448.0;1572.0;1672.0 2 57.0694:[C]([C])[C][C];79.0206:[c][c]c([c])[C]=O;91.0535:[c]1[c]c([c][c][c]1)[C];93.037:[c]1[c][c][c][c]c1[O];95.0482:[c]1[c][c][c][c]c1[O];107.0502:[c]1[c]c([c][c][c]1)[C]=O;111.0452:[c]([c][c][C]=O)[c]O[C];123.0439:[c]1[c]c([c][c]c1[O])[C]=O;125.0601:[c]([c][c][C]=O)c([c])O[C];125.0955:[C]([C])[C]([C][C])[C]O[c][c];135.0786:[C]([C])[C][C]Oc([c][c])[c][c];159.0807:[C]([C])[C][C]Oc1[c][c]c([c][c]1)[C];161.0962:[C]([C])[C]([C])[C]Oc1[c][c][c][c][c]1;179.1064:[C]([C])[C][C]Oc1[c][c]c([c][c]1)[C]=O;180.1092:[C]([C])[C]([C][C])[C]O[c][c][c][c][C]=O;181.1119:[C]([C])[C]([C][C])[C]O[c][c][c][c][C]=O;219.1372:[C]([C])[C]([C][C][C])[C]Oc1[c][c]c([c][c]1)[C]=O 234.161979944 CNP0432953 C15H22O2 57.0694:[C4H9]+;79.0206:[C5H4O-H]+;91.0535:[C7H5+H]+H+;93.037:[C6H4O]+H+;95.0482:[C6H4O+2H]+H+;107.0502:[C7H5O+H]+H+;111.0452:[C6H5O2+H]+H+;123.0439:[C7H5O2+H]+H+;125.0601:[C7H6O2+2H]+H+;125.0955:[C8H13O]+;135.0786:[C9H12O-H]+;159.0807:[C11H13O-2H]+;161.0962:[C11H14O-H]+;179.1064:[C11H13O2+H]+H+;180.1092:[C11H15O2]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA PXVZYAGLLXOWSH 266.7053742687912 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 17 35 957 957_CNP0432953 0.8574095547597769 0.8085284420637224 InChI=1S/C15H22O2/c1-9-6-5-7-10(2)13(16)14(17)12-11(9)8-15(12,3)4/h7,11-12,14,17H,1,5-6,8H2,2-4H3 696.0;1156.0;348.0;1244.0;1156.0;796.0;696.0;1044.0;796.0;1256.0;1244.0;796.0;1144.0;1044.0;696.0;1856.0;1156.0;1056.0;696.0;696.0;696.0 2 57.0694:[C]([C])([C])[C];79.0206:C([C])(=[C])C([C])=O;91.0535:[C](=[C])[C]1[C][C]([C])[C]1;93.037:[C]([C])=C([C])C([C])=O;95.0482:[C][C][C]=C([C])[C]=O;95.0864:[C]([C][C]=[C][C])[C]=[C];107.0502:[C]([C][C]=[C][C]=O)[C]=[C];111.0452:[C]([C])=C([C])C([C][O])=O;117.0714:[C](=[C])[C]1[C]C([C])([C])[C]1[C];123.0439:[C]1[C][C]([C])[C]1[C]([C]=O)[O];125.0601:[C][C][C]=C([C])C([C][O])=O;125.0955:[C](=[C])[C]1[C][C]([C])[C]1[C][O];135.0786:[C]([C][C]=C([C])[C]=O)C(=[C])[C];141.0915:[C]1[C]C([C])([C])[C]1[C]([C]=O)[O];157.121:[C]([C])C([C]([C]C([C])([C])[C])[O])=O;159.0807:[C]1[C][C]=C([C])C([C][C][C]C1=[C])=O;161.0962:[C]1[C][C]=C([C])C([C][C][C]C1=[C])=O;179.1064:[C]1[C][C]=C([C])C([C]([C][C]C1=[C])[O])=O;180.1092:C(=[C])([C])[C]1[C]C([C])([C])[C]1[C]([C]=O)[O];181.1119:C(=[C])([C])[C]1[C]C([C])([C])[C]1[C]([C]=O)[O];219.1372:[C]1[C][C]=[C]C([C]([C]2[C]([C]C2([C])[C])C1=[C])[O])=O 234.161979944 CNP0109835 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H4O-H]+;91.0535:[C7H9-2H]+;93.037:[C6H6O-H]+;95.0482:[C6H8O-H]+;95.0864:[C7H10]+H+;107.0502:[C7H7O]+;111.0452:[C6H8O2-H]+;117.0714:[C9H11-2H]+;123.0439:[C7H9O2-2H]+;125.0601:[C7H10O2-H]+;125.0955:[C8H11O+H]+H+;135.0786:[C9H11O]+;141.0915:[C8H12O2]+H+;157.121:[C9H14O2+2H]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H12O]+H+;179.1064:[C11H14O2]+H+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA AXGJIHAKGFPXOX 264.42780718491963 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;117.0714_12.4;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;157.121_10.8;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 21 35 957 957_CNP0109835 0.8108975059890824 0.7977965251180625 InChI=1S/C15H22O2/c1-11-5-7-15(3,4)8-6-14(17)12(2)10-13(16)9-11/h5-6,8,10,13,16H,7,9H2,1-4H3 696.0;1044.0;348.0;1520.0;796.0;696.0;796.0;1056.0;796.0;796.0;696.0;696.0;796.0;1060.0;1156.0;1056.0;696.0;696.0;696.0 2 57.0694:[C]([C])([C])[C];79.0206:[C]=[C]C([C]=[C])=O;91.0535:[C]([C])[C][C][C]=[C][C];93.037:[C]=[C]C(C([C])=[C])=O;95.0482:[C]=[C]C(C([C])=[C])=O;95.0864:[C]([C]=[C][C])[C]([C])[C];107.0502:[C]=[C]C(C([C])=[C][C])=O;111.0452:C([C])(=[C][C]([C])[O])[C]=O;123.0439:[C]=[C]C(C([C])=[C][C][O])=O;125.0601:[C]=[C]C(C([C])=[C][C][O])=O;125.0955:C([C])(=[C])[C][C]([C]=[C][C])[O];135.0786:[C](=[C]C(C([C])=[C])=O)[C]([C])[C];141.0915:[C]([C])[C][C]([C]=C([C])[C]=O)[O];159.0807:[C]=[C]C(C([C])=[C][C][C]C([C])=[C])=O;161.0962:[C]=[C]C(C([C])=[C][C][C]C([C])=[C])=O;179.1064:[C]=[C]C(C([C])=[C][C]([C]C([C])=[C])[O])=O;180.1092:[C](=[C]C(C([C])=[C][C][O])=O)C([C])([C])[C];181.1119:[C](=[C]C(C([C])=[C][C][O])=O)C([C])([C])[C];219.1372:[C]1[C]=[C][C][C]([C]=C([C])C([C]=[C]C1([C])[C])=O)[O] 234.161979944 CNP0151764 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H3O]+;91.0535:[C7H9-2H]+;93.037:[C6H6O-H]+;95.0482:[C6H6O]+H+;95.0864:[C7H12-H]+;107.0502:[C7H6O]+H+;111.0452:[C6H8O2-H]+;123.0439:[C7H8O2-H]+;125.0601:[C7H8O2]+H+;125.0955:[C8H12O]+H+;135.0786:[C9H12O-H]+;141.0915:[C8H11O2+H]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H12O]+H+;179.1064:[C11H14O2]+H+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA NBVYFPSAUFQMAK 260.9179525933011 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 19 35 957 957_CNP0151764 0.7940725001137907 0.7958784099186512 InChI=1S/C15H22O2/c1-10-5-4-6-11(14(16)17)7-8-13-12(10)9-15(13,2)3/h6,12-13H,1,4-5,7-9H2,2-3H3,(H,16,17) 696.0;1156.0;348.0;1144.0;1156.0;1056.0;796.0;1056.0;796.0;796.0;696.0;1639.0;1056.0;1492.0;1856.0;1156.0;1056.0;696.0;696.0;696.0 2 57.0694:[C]([C])([C])[C];79.0206:[C]([C])=C([C])[C]=O;91.0535:[C]([C][C]=[C][C])[C]=[C];93.037:[C]([C])=C([C][C])[C]=O;95.0482:[C]([C])=C([C][C])[C]=O;95.0864:[C]1[C]C([C])([C])[C]1[C];107.0502:[C]([C][C]=[C][C]=O)[C]=[C];111.0452:[C]([C])=C([C][C])C(=O)[O];123.0439:[C]([C][C]=[C]C(=O)[O])[C]=[C];125.0601:[C]([C][C]=[C]C(=O)[O])[C]=[C];125.0955:[C]([C][C]=C([C])[C][O])[C]=[C];135.0786:[C]([C][C]=C([C][C])[C]=O)[C]=[C];141.0915:[C][C][C]=C([C][C][C])C(=O)[O];157.121:[C]([C][C]C(=O)[O])[C]C([C])([C])[C];159.0807:[C]1[C][C]=C([C][C][C][C]C1=[C])[C]=O;161.0962:[C]1[C][C]=C([C][C][C][C]C1=[C])[C]=O;179.1064:[C]1[C][C]=C([C][C][C][C]C1=[C])C(=O)[O];180.1092:[C]([C]C(=[C])C(=O)[O])[C]1[C][C]C1([C])[C];181.1119:[C]([C]C(=[C])C(=O)[O])[C]1[C][C]C1([C])[C];219.1372:[C]1[C][C]=C([C][C][C]2[C]([C][C]2[C])C1=[C])C(=O)[O] 234.161979944 CNP0104123 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H4O-H]+;91.0535:[C7H8-H]+;93.037:[C6H6O-H]+;95.0482:[C6H6O]+H+;95.0864:[C7H12-H]+;107.0502:[C7H6O]+H+;111.0452:[C6H8O2-H]+;123.0439:[C7H8O2-H]+;125.0601:[C7H8O2]+H+;125.0955:[C8H10O+2H]+H+;135.0786:[C9H10O]+H+;141.0915:[C8H11O2+H]+H+;157.121:[C9H14O2+2H]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H12O]+H+;179.1064:[C11H14O2]+H+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA NXPSZVSYBXSYPZ 260.29063638558205 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;157.121_10.8;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 20 35 957 957_CNP0104123 0.805174956331232 0.7957922952026477 InChI=1S/C15H22O2/c1-10-5-4-6-11(9-16)14(17)7-13-12(10)8-15(13,2)3/h6,12-13,16H,1,4-5,7-9H2,2-3H3 696.0;1144.0;348.0;1156.0;1144.0;1044.0;796.0;1044.0;796.0;1408.0;796.0;696.0;1044.0;1492.0;1856.0;1156.0;1044.0;696.0;696.0;696.0 2 57.0694:[C]([C])([C])[C];79.0206:[C]([C])=[C]C([C])=O;91.0535:[C]([C][C]=[C][C])[C]=[C];93.037:[C][C][C]=[C]C([C])=O;95.0482:[C][C][C]=[C]C([C])=O;95.0864:[C]1[C]C([C])([C])[C]1[C];107.0502:[C]([C][C]=[C][C]=O)[C]=[C];111.0452:[C]([C])=C([C][O])C([C])=O;123.0439:[C]([C][C]=C([C][O])[C]=O)[C];125.0601:[C][C][C]=C([C][O])C([C])=O;125.0955:[C]1[C]C([C])([C])[C]1[C][C]=O;135.0786:[C](=[C])[C]1[C][C]([C])[C]1[C][C]=O;141.0915:[C][C][C]=C([C][O])C([C][C])=O;157.121:[C]([C][O])C([C][C]C([C])([C])[C])=O;159.0807:[C]1[C][C]=C([C])C([C][C][C]C1=[C])=O;161.0962:[C]1[C][C]=[C]C([C][C][C]([C])C1=[C])=O;179.1064:[C]1[C][C]=C([C][O])C([C][C][C]C1=[C])=O;180.1092:C(=[C])([C][O])C([C][C]1[C][C]C1([C])[C])=O;181.1119:C(=[C])([C][O])C([C][C]1[C][C]C1([C])[C])=O;219.1372:[C]1[C][C]=C([C][O])C([C][C]2[C]([C][C]2[C])C1=[C])=O 234.161979944 CNP0226731 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H4O-H]+;91.0535:[C7H8-H]+;93.037:[C6H6O-H]+;95.0482:[C6H6O]+H+;95.0864:[C7H12-H]+;107.0502:[C7H7O]+;111.0452:[C6H8O2-H]+;123.0439:[C7H8O2-H]+;125.0601:[C7H10O2-H]+;125.0955:[C8H12O]+H+;135.0786:[C9H11O]+;141.0915:[C8H11O2+H]+H+;157.121:[C9H14O2+2H]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H13O]+;179.1064:[C11H14O2]+H+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA GVUHIWDAWNDBKR 260.26247271893226 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;157.121_10.8;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 20 35 957 957_CNP0226731 0.803644287274705 0.7956183351531165 InChI=1S/C15H22O2/c1-10-7-5-6-8-11(2)13(16)15(17)12(10)9-14(15,3)4/h6,8,11-12,17H,1,5,7,9H2,2-4H3 696.0;1244.0;348.0;1244.0;1244.0;796.0;1144.0;1156.0;1044.0;1492.0;796.0;696.0;796.0;1144.0;1856.0;1156.0;1056.0;696.0;696.0;696.0 2 57.0694:[C]([C])([C])[C];79.0206:[C]([C])=[C][C][C]=O;91.0535:[C]([C][C][C]=[C])=[C][C];93.037:[C]([C][C])=[C][C][C]=O;95.0482:[C]([C])=[C][C]([C])[C]=O;95.0864:[C]([C][C][C]=[C])=[C][C];107.0502:[C]1[C]C([C])([C])[C]1[C]=O;111.0452:[C]1[C][C]([C])C1([C]=O)[O];123.0439:C(=[C])([C])[C]([C])[C]([C]=O)[O];125.0601:[C]1[C]C([C])([C])C1([C]=O)[O];125.0955:[C](=[C])[C]1[C]C([C])([C])[C]1[O];135.0786:[C]([C][C][C]=[C])=[C][C]([C])[C]=O;141.0915:[C]1[C]C([C])([C])C1(C([C])=O)[O];157.121:[C]([C])([C])C([C](C([C])([C])[C])[O])=O;159.0807:[C]=1[C][C]C(=[C])[C][C]C([C]([C])[C]1)=O;161.0962:[C]=1[C][C]C(=[C])[C][C]C([C]([C])[C]1)=O;179.1064:[C]=1[C][C]C(=[C])[C][C](C([C]([C])[C]1)=O)[O];180.1092:[C](=[C])[C]([C])C(C1([C][C]C1([C])[C])[O])=O;181.1119:[C](=[C])[C]([C])C(C1([C][C]C1([C])[C])[O])=O;219.1372:[C]=1[C][C]C(=[C])[C]2[C]C([C])([C])C2(C([C][C]1)=O)[O] 234.161979944 CNP0170605 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H5O-2H]+;91.0535:[C7H9-2H]+;93.037:[C6H7O-2H]+;95.0482:[C6H8O-H]+;95.0864:[C7H9+H]+H+;107.0502:[C7H8O-H]+;111.0452:[C6H7O2]+;123.0439:[C7H8O2-H]+;125.0601:[C7H10O2-H]+;125.0955:[C8H12O]+H+;135.0786:[C9H12O-H]+;141.0915:[C8H11O2+H]+H+;157.121:[C9H14O2+2H]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H12O]+H+;179.1064:[C11H14O2]+H+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA HHZXYLJYXOHNNF 260.2055793902104 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;157.121_10.8;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 20 35 957 957_CNP0170605 0.7999862913002219 0.7951492726401873 InChI=1S/C15H22O2/c1-9(2)11-6-5-10(3)14-12(7-11)15(4,17)8-13(14)16/h10-11,17H,1,5-8H2,2-4H3 696.0;1492.0;348.0;1492.0;1056.0;1256.0;796.0;1056.0;696.0;796.0;696.0;1392.0;1044.0;1592.0;1856.0;1156.0;1044.0;696.0;696.0;696.0 2 57.0694:[C][C][C][C];79.0206:[C]([C])C(=[C])[C]=O;91.0535:C(=[C])([C])[C][C][C]=[C];93.037:C1([C][C]([C])[C]=[C]1)=O;95.0482:C1([C][C]([C])[C]=[C]1)=O;95.0864:[C]([C])[C]([C])C(=[C])[C];107.0502:C1([C])=[C]C([C][C]1[C])=O;111.0452:C1([C]C([C])([C]=[C]1)[O])=O;123.0439:C1([C])=[C]C([C]C1([C])[O])=O;125.0601:C1([C])=[C]C([C]C1([C])[O])=O;125.0955:[C]([C])([C])[C]=C([C])[C]([C])[O];135.0786:[C]1[C][C]([C])C(=[C][C][C]1)[C]=O;141.0915:[C]([C])([C])C(=[C][C]([C])[O])[C]=O;157.121:[C][C][C]([C])[C]C([C][C]([C])[O])=O;159.0807:C(=[C])([C])[C][C]C1=[C]C([C][C]1[C])=O;161.0962:[C]1[C][C]([C])C(=[C][C][C]1[C]=[C])[C]=O;179.1064:C(=[C])([C])[C][C]C1=[C]C([C]C1([C])[O])=O;180.1092:[C][C][C]([C])C1=C([C])C([C])([C]C1=O)[O];181.1119:[C][C][C]([C])C1=C([C])C([C])([C]C1=O)[O];219.1372:[C]1[C][C]([C])C2=C([C][C]1[C]=[C])C([C])([C]C2=O)[O] 234.161979944 CNP0352194 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H4O-H]+;91.0535:[C7H8-H]+;93.037:[C6H4O]+H+;95.0482:[C6H4O+2H]+H+;95.0864:[C7H12-H]+;107.0502:[C7H6O]+H+;111.0452:[C6H6O2]+H+;123.0439:[C7H8O2-H]+;125.0601:[C7H8O2]+H+;125.0955:[C8H12O]+H+;135.0786:[C9H11O]+;141.0915:[C8H10O2+2H]+H+;157.121:[C9H14O2+2H]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H13O]+;179.1064:[C11H14O2]+H+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA DMGJIXSDTIWKOG 260.05217331904 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;157.121_10.8;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 20 35 957 957_CNP0352194 0.8010357688478352 0.7938965588382585 InChI=1S/C15H22O2/c1-10(2)12-4-5-15(8-12)11(3)6-14(17)7-13(15)9-16/h7,11-12,16H,1,4-6,8-9H2,2-3H3 1144.0;1156.0;348.0;1244.0;1244.0;1044.0;796.0;1044.0;1044.0;1508.0;1044.0;796.0;1144.0;1044.0;1592.0;896.0;696.0;696.0;696.0;696.0 2 57.0694:[C][C][C][C];79.0206:[C](=[C]C([C])=O)[C];91.0535:[C]1[C][C]([C][C]1)[C]=[C];93.037:[C]([C])[C]C([C]=[C])=O;95.0482:[C]([C])[C]C([C]=[C])=O;95.0864:[C][C][C]([C])C(=[C])[C];107.0502:[C]1([C])[C]C([C]=[C][C]1)=O;111.0452:[C][C]C([C]=[C][C][O])=O;117.0714:[C]1[C][C]([C][C]1[C])C(=[C])[C];123.0439:[C]1[C]C([C]=C([C][O])[C]1)=O;125.0601:[C]([C])[C]C([C]=[C][C][O])=O;125.0955:[C]1[C][C][C][C]1C(=[C])[C][O];135.0786:[C]1([C])[C]C([C]=[C]C1([C])[C])=O;141.0915:[C]([C])[C]([C])C(=[C][C]=O)[C][O];159.0807:[C]1[C][C][C]C12[C]([C])[C]C([C]=[C]2)=O;161.0962:[C]1[C][C][C]C12[C]([C])[C]C([C]=[C]2)=O;179.1064:[C]1[C][C][C]C12[C][C]C([C]=C2[C][O])=O;180.1092:[C]([C])C1([C])[C]([C])[C]C([C]=C1[C][O])=O;181.1119:[C]([C])C1([C])[C]([C])[C]C([C]=C1[C][O])=O;219.1372:[C]1[C][C]([C]C12[C]([C])[C]C([C]=C2[C][O])=O)[C]=[C] 234.161979944 CNP0244506 C15H22O2 57.0694:[C4H7+H]+H+;79.0206:[C5H4O-H]+;91.0535:[C7H9-2H]+;93.037:[C6H7O-2H]+;95.0482:[C6H7O]+;95.0864:[C7H12-H]+;107.0502:[C7H7O]+;111.0452:[C6H7O2]+;117.0714:[C9H11-2H]+;123.0439:[C7H7O2]+;125.0601:[C7H10O2-H]+;125.0955:[C8H11O+H]+H+;135.0786:[C9H10O]+H+;141.0915:[C8H10O2+2H]+H+;159.0807:[C11H13O-2H]+;161.0962:[C11H13O]+;179.1064:[C11H14O2]+H+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA JPVDGXUSNAEUIC 259.6424754699095 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;117.0714_12.4;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 20 35 957 957_CNP0244506 0.8012698759257944 0.7937953933429623 InChI=1S/C15H22O2/c1-13(2)6-9-7-14(9,3)10-5-12(16)15(4,17)11(10)8-13/h5,9,11,17H,6-8H2,1-4H3 696.0;1492.0;348.0;1492.0;1056.0;1256.0;1044.0;1056.0;696.0;796.0;696.0;1592.0;1392.0;1392.0;1492.0;1156.0;1056.0;696.0;696.0;696.0 2 57.0694:[C]([C])([C])[C];79.0206:[C](=[C][C]=O)[C][C];91.0535:[C]1[C]C1([C])C(=[C])[C];93.037:[C]1=[C]C([C]([C])[C]1)=O;95.0482:[C]1=[C]C([C]([C])[C]1)=O;95.0864:[C]1([C][C][C])[C][C]1[C];107.0502:[C]1=[C]C([C]([C])[C]1[C])=O;111.0452:[C]1=[C]C(C([C])([C]1)[O])=O;123.0439:[C]1=[C]C(C([C])([C]1[C])[O])=O;125.0601:[C]1=[C]C(C([C])([C]1[C])[O])=O;125.0955:[C](=[C][C]=O)[C][C][C]([C])[C];135.0786:[C]1[C]C1([C])C(=[C][C]=O)[C][C];141.0915:[C]([C][C]([C])[C])C([C])([C]=O)[O];157.121:[C]([C]C([C])([C])[C])C([C])([C]=O)[O];159.0807:[C]1[C]C1([C])C2=[C]C([C]([C])[C]2[C])=O;161.0962:[C]1[C]C1([C])C2=[C]C([C]([C])[C]2[C])=O;179.1064:[C]1[C]C1([C])C2=[C]C(C([C])([C]2[C])[O])=O;180.1092:[C]1=[C]C(C([C])([C]1[C]C([C])([C])[C])[O])=O;181.1119:[C]1=[C]C(C([C])([C]1[C]C([C])([C])[C])[O])=O;219.1372:[C]12[C][C]([C])[C][C]3C(=[C]C(C3([C])[O])=O)C2([C])[C]1 234.161979944 CNP0209332 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H4O-H]+;91.0535:[C7H8-H]+;93.037:[C6H4O]+H+;95.0482:[C6H4O+2H]+H+;95.0864:[C7H11]+;107.0502:[C7H6O]+H+;111.0452:[C6H6O2]+H+;123.0439:[C7H8O2-H]+;125.0601:[C7H8O2]+H+;125.0955:[C8H10O+2H]+H+;135.0786:[C9H10O]+H+;141.0915:[C8H13O2]+;157.121:[C9H15O2+H]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H12O]+H+;179.1064:[C11H14O2]+H+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA RQZGCZIEUZCSMD 259.60938947232154 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;157.121_10.8;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 20 35 957 957_CNP0209332 0.7969801453290414 0.7859144263758145 InChI=1S/C15H22O2/c1-11(2)13-7-6-12(3)5-4-8-15(10-17-15)14(16)9-13/h6-7,11,13H,3-5,8-10H2,1-2H3 696.0;1244.0;348.0;1244.0;1408.0;696.0;1044.0;796.0;1044.0;796.0;696.0;796.0;696.0;1604.0;1256.0;1056.0;696.0;696.0;696.0 2 57.0694:[C]([C])([C])[C];79.0206:[C](=[C])[C][C][C]=O;91.0535:[C](=[C][C]=[C])[C][C][C];95.0482:[C]([C][C][C]1[C]O1)[C];95.0864:[C]([C][C])C(=[C])[C]=[C];107.0502:[C](=[C][C]=[C])[C][C][C]=O;111.0452:[C]([C])C1([C]O1)C([C])=O;123.0439:[C](=[C])[C][C]C([C]1[C]O1)=O;125.0601:[C][C][C]C1([C]O1)C([C])=O;125.0955:[C](=[C])[C]([C][C]=O)[C]([C])[C];135.0786:[C]([C][C][C]1[C]O1)C(=[C])[C]=[C];141.0915:[C]([C])([C])[C][C]C([C]1[C]O1)=O;157.121:[C]([C])[C](C([C][C][C]([C])[C])=O)[O];159.0807:[C]1[C][C][C]C([C][C][C]=[C]C1=[C])=O;161.0962:[C]1[C][C][C]C([C][C][C]=[C]C1=[C])=O;179.1064:[C]([C][C]C1([C]O1)C([C])=O)C(=[C])[C]=[C];180.1092:[C](=[C])[C]([C]C(C1([C])[C]O1)=O)[C]([C])[C];181.1119:[C](=[C])[C]([C]C(C1([C])[C]O1)=O)[C]([C])[C];219.1372:[C]1[C][C]C2([C]O2)C([C][C]([C]=[C]C1=[C])[C][C])=O 234.161979944 CNP0137542 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H5O-2H]+;91.0535:[C7H9-2H]+;95.0482:[C6H8O-H]+;95.0864:[C7H10]+H+;107.0502:[C7H7O]+;111.0452:[C6H8O2-H]+;123.0439:[C7H7O2]+;125.0601:[C7H10O2-H]+;125.0955:[C8H12O]+H+;135.0786:[C9H12O-H]+;141.0915:[C8H12O2]+H+;157.121:[C9H14O2+2H]+H+;159.0807:[C11H13O-2H]+;161.0962:[C11H13O]+;179.1064:[C11H14O2]+H+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA VFPNKQAHPADWNP 257.03193306485053 57.0694_99.9;79.0206_12.4;91.0535_48.6;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;157.121_10.8;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 19 35 957 957_CNP0137542 0.7977472440139749 0.7833346370159298 InChI=1S/C15H22O2/c1-9(2)12-6-5-10(3)15(17)8-14(16)11(4)13(15)7-12/h10,12,17H,1,5-8H2,2-4H3 696.0;1592.0;348.0;1056.0;1256.0;796.0;1056.0;696.0;796.0;696.0;1308.0;1056.0;1592.0;1856.0;1156.0;1056.0;696.0;696.0;696.0 2 57.0694:[C][C][C][C];79.0206:C([C])(=[C][C])[C]=O;93.037:C1([C])=[C][C][C]C1=O;95.0482:C1([C])=[C][C][C]C1=O;95.0864:[C]([C])[C]([C])C(=[C])[C];107.0502:C1([C])=C([C])[C][C]C1=O;111.0452:C1([C])=[C][C]([C]C1=O)[O];123.0439:C1([C])=C([C])[C]([C]C1=O)[O];125.0601:C1([C])=C([C])[C]([C]C1=O)[O];125.0955:[C]1[C][C]([C])[C]([C][C][C]1)[O];135.0786:[C]([C])([C])[C]1[C]C(C([C])=[C]1)=O;141.0915:[C]([C])([C])[C]([C]=C([C])[C]=O)[O];157.121:[C][C][C]([C])[C]([C]C([C][C])=O)[O];159.0807:C(=[C])([C])[C][C]C1=C([C])C([C][C]1)=O;161.0962:C(=[C])([C])[C][C]C1=C([C])C([C][C]1)=O;179.1064:C(=[C])([C])[C][C]C1=C([C])C([C][C]1[O])=O;180.1092:[C][C][C]([C])C1([C]C(C([C])=C1[C])=O)[O];181.1119:[C][C][C]([C])C1([C]C(C([C])=C1[C])=O)[O];219.1372:[C]1[C][C]([C])C2([C]C(C([C])=C2[C][C]1[C]=[C])=O)[O] 234.161979944 CNP0137462 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H5O-2H]+;93.037:[C6H4O]+H+;95.0482:[C6H4O+2H]+H+;95.0864:[C7H12-H]+;107.0502:[C7H6O]+H+;111.0452:[C6H6O2]+H+;123.0439:[C7H8O2-H]+;125.0601:[C7H8O2]+H+;125.0955:[C8H12O]+H+;135.0786:[C9H10O]+H+;141.0915:[C8H10O2+2H]+H+;157.121:[C9H14O2+2H]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H12O]+H+;179.1064:[C11H14O2]+H+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA ZRPQZLPROFXWRW 256.18821748486164 57.0694_99.9;79.0206_12.4;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;157.121_10.8;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 19 35 957 957_CNP0137462 0.7940092393701518 0.7804384773764912 InChI=1S/C15H22O2/c1-8(2)11-6-5-9(3)12-7-13(16)10(4)14(12)15(11)17/h9,11-12,15,17H,1,5-7H2,2-4H3 696.0;1044.0;348.0;1256.0;796.0;696.0;1044.0;1044.0;1044.0;796.0;696.0;1044.0;796.0;1156.0;1056.0;696.0;696.0;696.0 2 57.0694:[C][C][C][C];79.0206:[C]1[C]C([C]=[C]1)=O;91.0535:[C]([C])[C](C(=[C])[C])[C];93.037:C=1([C])C([C][C][C]1)=O;95.0482:C=1([C])C([C][C][C]1)=O;95.0864:[C]([C][C][C])[C][C]=[C];107.0502:C=1([C])C([C][C]([C])[C]1)=O;111.0452:C([C])(C([C])=O)=[C][C][O];123.0439:C=1([C])C([C][C]C1[C][O])=O;125.0601:C=1([C])C([C][C]C1[C][O])=O;125.0955:[C]([C][C][C])[C]([C]=[C])[C][O];135.0786:[C]([C])([C])[C]1[C]C(C([C])=[C]1)=O;159.0807:C(=[C])([C])[C][C]C1=C([C])C([C][C]1)=O;161.0962:C(=[C])([C])[C][C]C1=C([C])C([C][C]1)=O;179.1064:C(=[C])([C])[C][C](C1=C([C])C([C][C]1)=O)[O];180.1092:[C][C][C]([C])[C]1[C]C(C([C])=C1[C][O])=O;181.1119:[C][C][C]([C])[C]1[C]C(C([C])=C1[C][O])=O;219.1372:[C]1[C][C]([C])[C]2[C]C(C([C])=C2[C]([C]1[C]=[C])[O])=O 234.161979944 CNP0259459 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H3O]+;91.0535:[C7H9-2H]+;93.037:[C6H6O-H]+;95.0482:[C6H6O]+H+;95.0864:[C7H11]+;107.0502:[C7H7O]+;111.0452:[C6H7O2]+;123.0439:[C7H8O2-H]+;125.0601:[C7H8O2]+H+;125.0955:[C8H13O]+;135.0786:[C9H12O-H]+;159.0807:[C11H12O-H]+;161.0962:[C11H12O]+H+;179.1064:[C11H14O2]+H+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA MCNAURNYDFSEML 255.2410335604972 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 18 35 957 957_CNP0259459 0.7912404712461253 0.7803814121750363 InChI=1S/C15H22O2/c1-9(2)12-5-4-10(3)13-7-15(17)11(8-16)6-14(12)13/h6,9,12-14,16H,3-5,7-8H2,1-2H3 696.0;1156.0;348.0;1244.0;1044.0;1144.0;1044.0;1056.0;1044.0;796.0;696.0;1392.0;1044.0;796.0;696.0;696.0;696.0;696.0 2 57.0694:[C]([C])([C])[C];79.0206:C(=[C])([C])C([C])=O;91.0535:[C]1[C]C(=[C])[C][C][C]1;93.037:[C]1=[C][C][C][C]C1=O;95.0482:[C]1=[C][C][C][C]C1=O;95.0864:[C]([C][C]=[C])[C][C][C];107.0502:C1(=[C][C][C][C]C1=O)[C];111.0452:C(=[C][C])([C][O])C([C])=O;123.0439:C1(=[C][C][C][C]C1=O)[C][O];125.0601:C1(=[C][C][C][C]C1=O)[C][O];125.0955:[C]([C])([C])[C][C][C]=[C][C][O];135.0786:[C]1[C]C(=[C])[C]([C][C]=O)[C][C]1;159.0807:[C]1[C]C(=[C])[C]2[C]C([C]=[C][C]2[C]1)=O;161.0962:[C]1[C]C(=[C])[C]2[C]C([C]=[C][C]2[C]1)=O;179.1064:[C][C]C(=[C])[C]1[C]C(C(=[C][C]1)[C][O])=O;180.1092:[C]([C])([C])[C][C]1[C]=C([C][O])C([C][C]1)=O;181.1119:[C]([C])([C])[C][C]1[C]=C([C][O])C([C][C]1)=O;219.1372:[C]1[C]C(=[C])[C]2[C]C(C(=[C][C]2[C]1[C][C])[C][O])=O 234.161979944 CNP0274970 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H4O-H]+;91.0535:[C7H9-2H]+;93.037:[C6H5O]+;95.0482:[C6H5O+H]+H+;95.0864:[C7H11]+;107.0502:[C7H6O]+H+;111.0452:[C6H7O2]+;123.0439:[C7H8O2-H]+;125.0601:[C7H8O2]+H+;125.0955:[C8H13O]+;135.0786:[C9H11O]+;159.0807:[C11H12O-H]+;161.0962:[C11H12O]+H+;179.1064:[C11H14O2]+H+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA GFIMKBMHXOTRJW 255.222370486569 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 18 35 957 957_CNP0274970 0.7956787724224185 0.7799591632338008 InChI=1S/C13H19N3O/c14-13(17)6-9-16-8-2-1-5-12(16)11-4-3-7-15-10-11/h3-4,7,10,12H,1-2,5-6,8-9H2,(H2,14,17)/p+1 653.0;713.0;1834.0;1058.0;1977.0;2077.0;1877.0;1013.0;1101.0;1113.0;305.0;653.0;753.0;1921.0;1266.0;1266.0 2 57.0694:[C]([C][C])[C];95.0864:[C]([C][C][C][c][c])[C];107.0502:[c]1[c][c]n[c]c1[C][N];111.0452:[C]([C]C(=[N+])[O])[N][C][c];123.0439:[C]([C]C(=[N+])[O])[N][C][c][c];125.0601:[C]([C]C(=[N+])[O])[N][C][c][c];125.0955:[C]([C][C])[C][N][C][C][C]=[N+];141.0915:[C][C][C][C][N][C][C]C(=[N+])[O];159.0807:[c]1[c][c]n[c]c1[C][N][C][C][C]=[N+];161.0962:[C]1[C][C][C](c2[c][c][c]n[c]2)[N][C]1;179.1064:[c]1[c][c]n[c]c1[C][N][C][C]C(=[N+])[O];180.1092:[c]1[c][c]n[c]c1[C][N][C][C]C(=[N+])[O];181.1119:[C]([C])N([C][C]C(=[N+])[O])[C]([C])[c][c][n];203.1255:[C][C][C][C](c1[c][c][c]n[c]1)[N][C][C][C][O];204.1281:[C][C][C][C](c1[c][c][c]n[c]1)[N][C][C][C][O];219.1372:[C]1[C][C][C](c2[c][c][c]n[c]2)N([C]1)[C][C][C][O] 234.16008868009 CNP0315568 C13H20N3O+ 57.0694:[C4H8]+H+;95.0864:[C7H10]+H+;107.0502:[C6H5N2+H]+H+;111.0452:[C5H8N2O-H]+;123.0439:[C6H9N2O-2H]+;125.0601:[C6H9N2O]+;125.0955:[C7H13N2]+;141.0915:[C7H14N2O-H]+;159.0807:[C9H10N3-H]+;161.0962:[C10H13N2]+;179.1064:[C9H12N3O]+H+;180.1092:[C9H12N3O+H]+H+;181.1119:[C9H15N3O]+;203.1255:[C12H15N2O]+;204.1281:[C12H15N2O]+H+;219.1372:[C13H17N2O+H]+H+ UHFFFAOYSA NRMHXNXTBHZFPV 255.08427471181545 57.0694_99.9;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;203.1255_54.0;204.1281_11.1;219.1372_35.1 16 35 957 957_CNP0315568 0.7890028112194731 0.7798334040814605 InChI=1S/C15H22O2/c1-12-5-4-6-13(11-16)7-9-15(2,3)10-8-14(12)17/h5,7-8,10,16H,4,6,9,11H2,1-3H3 696.0;1044.0;348.0;1144.0;796.0;696.0;960.0;796.0;1408.0;1308.0;696.0;796.0;1060.0;1156.0;1044.0;696.0;696.0;696.0 2 57.0694:[C]([C])([C])[C];79.0206:[C]=[C]C([C]=[C])=O;91.0535:[C]([C][C][C]=[C])=[C][C];93.037:[C]=[C]C(C([C])=[C])=O;95.0482:[C]=[C]C(C([C])=[C])=O;95.0864:[C]([C])C([C])([C])[C]=[C];107.0502:[C]([C])=C([C])C([C]=[C])=O;123.0439:[C]([C][C][C][C][O])=[C][C]=O;125.0601:[C]([C][C][C][C][O])=[C][C]=O;125.0955:[C]([C][C]C(=[C])[C][O])=[C][C];135.0786:[C](=[C]C(C([C])=[C])=O)[C]([C])[C];141.0915:[C]([C][C][C][C][O])=C([C])[C]=O;159.0807:[C]([C][C]C(=[C])[C])=C([C])C([C]=[C])=O;161.0962:[C]([C][C][C]=[C][C])=C([C])C([C]=[C])=O;179.1064:[C]([C][C]C(=[C])[C][O])=C([C])C([C]=[C])=O;180.1092:[C]([C]=C([C])[C][O])C([C])([C])[C]=[C][C]=O;181.1119:[C]([C]=C([C])[C][O])C([C])([C])[C]=[C][C]=O;219.1372:[C]=1[C][C]C(=[C][C]C([C])([C])[C]=[C]C([C]1)=O)[C][O] 234.161979944 CNP0110293 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H3O]+;91.0535:[C7H8-H]+;93.037:[C6H6O-H]+;95.0482:[C6H6O]+H+;95.0864:[C7H11]+;107.0502:[C7H8O-H]+;123.0439:[C7H8O2-H]+;125.0601:[C7H8O2]+H+;125.0955:[C8H12O]+H+;135.0786:[C9H12O-H]+;141.0915:[C8H11O2+H]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H13O]+;179.1064:[C11H14O2]+H+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA IZKAIJSKFKIFNZ 255.0431454018781 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 18 35 957 957_CNP0110293 0.7854143784374966 0.7797726421635279 InChI=1S/C15H22O2/c1-12(2)9-15(16)10-13(3)5-4-6-14-7-8-17-11-14/h5,7-8,11-12H,4,6,9-10H2,1-3H3 348.0;348.0;1772.0;2036.0;348.0;1572.0;712.0;2034.0;696.0;348.0;1291.0;1091.0;448.0;1672.0;1772.0 2 57.0694:[C]([C])([C])[C];91.0535:[C]([C][C][c][c])=[C][C];93.037:[C][C][C][c][c]o[c];95.0482:[C]([C])c1[c][c]o[c]1;95.0864:[C]([C][C][c])=C([C])[C];107.0502:[C][C][C]c1[c][c]o[c]1;117.0714:[C]([C][C]c([c][c])[c])=[C][C];125.0955:[C]([C])[C]C([C]C([C])=[C])=O;135.0786:[C]([C][C]c1[c][c]o[c]1)=[C][C];159.0807:[C]([C][C]c1[c][c]o[c]1)=C([C])[C][C];161.0962:[C]([C][C]c1[c][c]o[c]1)=C([C])[C][C];179.1064:[C]([C][C]c1[c][c]o[c]1)=C([C])[C][C]=O;180.1092:[C]([C][C][c][c]o[c])=C([C])[C]C([C])=O;181.1119:[C]([C][C][c][c]o[c])=C([C])[C]C([C])=O;219.1372:[C]([C][C]c1[c][c]o[c]1)=C([C])[C]C([C][C][C])=O 234.161979944 CNP0242091 C15H22O2 57.0694:[C4H9]+;91.0535:[C7H9-2H]+;93.037:[C6H7O-2H]+;95.0482:[C6H7O]+;95.0864:[C7H10]+H+;107.0502:[C7H8O-H]+;117.0714:[C9H11-2H]+;125.0955:[C8H12O]+H+;135.0786:[C9H11O]+;159.0807:[C11H13O-2H]+;161.0962:[C11H13O]+;179.1064:[C11H13O2+H]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H14O2+2H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA ILWBIDIEAHLKTC 255.0232733233174 57.0694_99.9;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;117.0714_12.4;125.0955_19.4;135.0786_10.8;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 15 35 957 957_CNP0242091 0.78736703570432 0.7795834985424519 InChI=1S/C15H22O2/c1-14(2)6-9-12(7-14)15(3)5-4-11(15)10(8-16)13(9)17/h4-5,9,12-13,16-17H,6-8H2,1-3H3 696.0;348.0;1156.0;1044.0;1144.0;796.0;796.0;1392.0;1856.0;1044.0;1144.0;796.0;1244.0;2020.0;1508.0;1156.0;1044.0;696.0;796.0;1392.0 2 57.0694:[C]([C])([C])[C];91.0535:[C]1=[C]C(=[C][C])[C]1[C];93.037:[C]1=[C]C(=[C][C][O])[C]1;95.0482:[C]1=[C]C(=[C][C][O])[C]1;95.0864:[C]1[C]C([C])([C])[C][C]1;107.0502:[C]1=[C]C(=[C][C][O])[C]1[C];111.0452:[C]=[C][C]=C([C][O])[C][O];117.0714:[C]1=[C][C]C1([C])[C]([C])[C][C];123.0439:[C]1=[C]C(=C([C][O])[C][O])[C]1;125.0601:[C]1=[C]C(=C([C][O])[C][O])[C]1;125.0955:[C]1([C]C([C])([C])[C][C]1)[C][O];135.0786:[C]1=[C]C2=[C][C]([C][C]C12[C])[O];141.0915:[C]([C][C]([C])[C])[C]([C][C][O])[O];157.121:[C]1([C][C]([C])[C][C]1)[C]([C][C][O])[O];159.0807:[C]1=[C]C2=C([C])[C]([C][C]([C])C12[C])[O];161.0962:[C]1=[C]C2=[C][C]([C]([C])[C]([C])C12[C])[O];179.1064:[C]1=[C]C2=C([C][O])[C]([C][C]([C])C12[C])[O];180.1092:[C]1=[C]C2=C([C][O])[C]([C][C]([C])C12[C])[O];181.1119:[C]=[C][C]=C([C][O])[C]([C][C][C]([C])[C])[O];219.1372:[C]1=[C]C2=C([C][O])[C]([C]3[C][C]([C])[C][C]3C12[C])[O] 234.161979944 CNP0203614 C15H22O2 57.0694:[C4H8]+H+;91.0535:[C7H5+H]+H+;93.037:[C6H5O]+;95.0482:[C6H5O+H]+H+;95.0864:[C7H12-H]+;107.0502:[C7H8O-H]+;111.0452:[C6H7O2]+;117.0714:[C9H11-2H]+;123.0439:[C7H7O2]+;125.0601:[C7H7O2+H]+H+;125.0955:[C8H14O-H]+;135.0786:[C9H8O+2H]+H+;141.0915:[C8H14O2-H]+;157.121:[C9H14O2+2H]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H13O]+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA VTWIQPRUISOYRS 254.96141423418445 57.0694_99.9;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;117.0714_12.4;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;157.121_10.8;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 20 35 957 957_CNP0203614 0.7831029087826181 0.7794875794175535 InChI=1S/C15H22O2/c1-11(10-14(16)17)7-8-13-12(2)6-5-9-15(13,3)4/h7-8,10,13H,2,5-6,9H2,1,3-4H3,(H,16,17) 696.0;1072.0;348.0;1244.0;708.0;808.0;1044.0;1056.0;348.0;1144.0;796.0;696.0;1256.0;1156.0;1056.0;696.0;696.0;696.0 2 57.0694:[C]([C])([C])[C];79.0206:C([C])([C])=[C][C]=O;91.0535:[C]([C])C(=[C])[C][C]=[C];93.037:[C]=[C]C([C])=[C][C]=O;95.0482:[C]=[C]C([C])=[C][C]=O;95.0864:C(=[C])([C])[C][C]([C])[C];107.0502:[C](=[C]C([C])=[C][C]=O)[C];111.0452:[C]=[C]C([C])=[C]C(=O)[O];117.0714:[C](=[C]C([C])=[C])[C]C(=[C])[C];123.0439:[C](=[C]C([C])=[C]C(=O)[O])[C];125.0601:[C](=[C]C([C])=[C]C(=O)[O])[C];135.0786:[C](=[C]C([C])=[C][C]=O)[C][C]=[C];159.0807:[C]([C])C(=[C])[C][C]=[C]C([C])=[C][C]=O;161.0962:[C]([C])C(=[C])[C][C]=[C]C([C])=[C][C]=O;179.1064:[C]([C])C(=[C])[C][C]=[C]C([C])=[C]C(=O)[O];180.1092:[C](=[C]C([C])=[C]C(=O)[O])[C]C([C])([C])[C];181.1119:[C](=[C]C([C])=[C]C(=O)[O])[C]C([C])([C])[C];219.1372:[C]1[C][C]C([C])([C])[C]([C]=[C][C]=[C]C(=O)[O])C1=[C] 234.161979944 CNP0157835 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H4O-H]+;91.0535:[C7H9-2H]+;93.037:[C6H5O]+;95.0482:[C6H5O+H]+H+;95.0864:[C7H11]+;107.0502:[C7H6O]+H+;111.0452:[C6H7O2]+;117.0714:[C9H10-H]+;123.0439:[C7H8O2-H]+;125.0601:[C7H8O2]+H+;135.0786:[C9H8O+2H]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H12O]+H+;179.1064:[C11H14O2]+H+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA NPLQKYGNQZPTFE 254.93004405282232 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;117.0714_12.4;123.0439_35.1;125.0601_15.4;135.0786_10.8;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 18 35 957 957_CNP0157835 0.7813920639462973 0.7791208049277883 InChI=1S/C15H22O2/c1-3-4-5-6-9-12-15(17)13-10-7-8-11-14(2)16/h3-4,9,12,15,17H,7-8,10-11,13H2,1-2H3 696.0;796.0;348.0;348.0;796.0;696.0;1291.0;696.0;708.0;708.0;348.0;960.0;612.0;796.0;696.0;796.0;837.0 2 57.0694:[C][C][C][C];79.0206:C(#[C])[C]=[C][C][O];91.0535:[C]([C])=[C]C#C[C]=[C];93.037:C(#[C])[C]=[C][C]([C])[O];95.0482:C(#[C])[C]=[C][C]([C])[O];95.0864:[C]([C][C][C])[C][C][C];107.0502:[C](=[C])C#C[C]=[C][C][O];117.0714:[C]([C])=[C]C#C[C]=[C][C][C];125.0955:[C]([C][C][C][C])[C]C([C])=O;135.0786:[C]([C])=[C]C#C[C]=[C][C]([C])[O];141.0915:[C]([C][C][C][C]([C])[O])[C][C]=O;157.121:[C]([C][C][C][C]([C])[O])[C]C([C])=O;161.0962:[C](=[C])C#C[C]=[C][C]([C][C][C][C])[O];179.1064:C(#[C])[C]=[C][C]([C][C][C][C][C][C]=O)[O];180.1092:C(#[C])[C]=[C][C]([C][C][C][C][C][C]=O)[O];181.1119:[C]([C][C][C][C]([C]=[C][C])[O])[C]C([C])=O;219.1372:[C](=[C])C#C[C]=[C][C]([C][C][C][C][C]C([C])=O)[O] 234.161979944 CNP0114252 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H4O-H]+;91.0535:[C7H7]+;93.037:[C6H6O-H]+;95.0482:[C6H6O]+H+;95.0864:[C7H13-2H]+;107.0502:[C7H6O]+H+;117.0714:[C9H9]+;125.0955:[C8H13O]+;135.0786:[C9H11O]+;141.0915:[C8H13O2]+;157.121:[C9H16O2]+H+;161.0962:[C11H14O-H]+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H17O2]+;219.1372:[C14H19O2]+ UHFFFAOYSA LIDVFDPYWJJTLV 254.81009110000792 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;117.0714_12.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;157.121_10.8;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 17 35 957 957_CNP0114252 0.7865429443684021 0.7790587622707262 InChI=1S/C15H22O2/c1-11-6-5-7-12(2)13(16)8-9-15(3,4)14(17)10-11/h7-10,14,17H,5-6H2,1-4H3 1060.0;1044.0;348.0;1244.0;796.0;696.0;960.0;796.0;1044.0;1256.0;1408.0;796.0;796.0;796.0;1060.0;1420.0;796.0;796.0;696.0;696.0 2 57.0694:[C]([C])[C][C];79.0206:[C]=[C]C([C]=[C])=O;91.0535:[C]([C][C]=[C][C])[C]=[C];93.037:[C]=[C]C(C([C])=[C])=O;95.0482:[C]=[C]C(C([C])=[C])=O;95.0864:[C]([C][C]=[C][C])[C][C];107.0502:[C]([C])=C([C])C([C]=[C])=O;111.0452:[C](=[C][C]=O)[C]([C])[C][O];117.0714:[C]([C][C]=[C][C])C([C])=[C][C];123.0439:[C](=[C][C]=O)[C]([C])[C]([C])[O];125.0601:[C](=[C][C]=O)C([C])([C])[C][O];125.0955:C([C])([C])=[C][C]([C]([C])[C])[O];135.0786:[C](=[C]C(C([C])=[C])=O)[C]([C])[C];141.0915:[C](=[C][C]=O)C([C])([C])[C]([C])[O];159.0807:[C]([C][C]=C([C])C([C])=O)C([C])=[C][C];161.0962:[C]([C][C]=C([C])C([C]=[C])=O)C([C])=[C];179.1064:[C](=[C][C]=O)C([C])([C])[C]([C]=C([C])[C])[O];180.1092:[C](=[C][C]=O)C([C])([C])[C]([C]=C([C])[C])[O];181.1119:[C](=[C][C]=O)C([C])([C])[C]([C]=C([C])[C])[O];219.1372:[C]1[C][C]=C([C])C([C]=[C]C([C])([C])[C]([C]=[C]1)[O])=O 234.161979944 CNP0291680 C15H22O2 57.0694:[C4H7+H]+H+;79.0206:[C5H3O]+;91.0535:[C7H9-2H]+;93.037:[C6H6O-H]+;95.0482:[C6H6O]+H+;95.0864:[C7H11]+;107.0502:[C7H8O-H]+;111.0452:[C6H7O2]+;117.0714:[C9H11-2H]+;123.0439:[C7H8O2-H]+;125.0601:[C7H10O2-H]+;125.0955:[C8H14O-H]+;135.0786:[C9H12O-H]+;141.0915:[C8H11O2+H]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H14O-H]+;179.1064:[C11H16O2-H]+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA PXEHDVGCVODKBI 254.7898001579639 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;117.0714_12.4;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 20 35 957 957_CNP0291680 0.7836715419007082 0.778138943397005 InChI=1S/C15H22O2/c1-9(2)11-5-6-12-14(17)7-13(16)10(3)15(12,4)8-11/h6,10-11,13,16H,1,5,7-8H2,2-4H3 1256.0;1592.0;348.0;1244.0;1492.0;1392.0;960.0;1492.0;1392.0;1244.0;1408.0;1308.0;1392.0;1044.0;1060.0;1244.0;796.0;696.0;696.0;696.0 2 57.0694:[C]([C])[C][C];79.0206:[C]([C])=[C]C([C])=O;91.0535:[C]=1[C][C][C][C]([C])[C]1;93.037:C(=[C])([C]=O)[C]([C])[C];95.0482:C(=[C])([C]=O)[C]([C])[C];95.0864:[C][C][C]([C])C(=[C])[C];107.0502:C(=[C])(C([C])=O)[C]([C])[C];111.0452:[C]([C])=[C]C([C][C][O])=O;117.0714:[C]=1[C][C]([C][C]([C])[C]1)[C]=[C];123.0439:[C]1([C]C([C][C]([C])[C]1)=O)[O];125.0601:[C]1([C]C([C][C]([C])[C]1)=O)[O];125.0955:[C]([C])([C][O])C([C])([C])[C]=[C];135.0786:[C]=1[C][C][C][C]([C])C1C([C])=O;141.0915:[C]1([C])[C]([C]C([C][C]1[C])=O)[O];159.0807:[C]=1[C][C]([C][C]([C])C1C([C])=O)[C]=[C];161.0962:[C]=1[C][C]([C][C]([C])C1[C]=O)C(=[C])[C];179.1064:[C]=1[C][C][C]C2([C])[C][C]([C]C(C12)=O)[O];180.1092:[C]([C])=C1C([C][C]([C]([C])C1([C])[C])[O])=O;181.1119:[C]([C])=C1C([C][C]([C]([C])C1([C])[C])[O])=O;219.1372:[C]=1[C][C]([C]C2([C])[C]([C])[C]([C]C(C12)=O)[O])[C]=[C] 234.161979944 CNP0378556 C15H22O2 57.0694:[C4H6+2H]+H+;79.0206:[C5H5O-2H]+;91.0535:[C7H9-2H]+;93.037:[C6H6O-H]+;95.0482:[C6H6O]+H+;95.0864:[C7H11]+;107.0502:[C7H8O-H]+;111.0452:[C6H7O2]+;117.0714:[C9H11-2H]+;123.0439:[C7H8O2-H]+;125.0601:[C7H8O2]+H+;125.0955:[C8H12O]+H+;135.0786:[C9H11O]+;141.0915:[C8H11O2+H]+H+;159.0807:[C11H13O-2H]+;161.0962:[C11H14O-H]+;179.1064:[C11H14O2]+H+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA JMPIHGMURHTQOT 254.4889750105336 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;117.0714_12.4;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 20 35 957 957_CNP0378556 0.7912736894076561 0.7758956666015128 InChI=1S/C15H22O2/c1-9(2)11-6-5-10(3)14-12(7-11)15(4,17)8-13(14)16/h7,9-10,17H,5-6,8H2,1-4H3 696.0;1492.0;348.0;1492.0;1056.0;1256.0;796.0;1420.0;696.0;960.0;1060.0;1392.0;1056.0;1592.0;2120.0;1156.0;1044.0;696.0;796.0;1060.0 2 57.0694:[C][C][C][C];79.0206:[C]([C])C(=[C])[C]=O;91.0535:[C]([C])([C])[C]=[C][C]=[C];93.037:C1([C][C]([C])[C]=[C]1)=O;95.0482:C1([C][C]([C])[C]=[C]1)=O;95.0864:[C]([C])C(=[C])[C]([C])[C];107.0502:C1([C])=[C]C([C][C]1[C])=O;111.0452:C1([C]C([C])([C]=[C]1)[O])=O;123.0439:C1([C])=[C]C([C]C1([C])[O])=O;125.0601:C1([C])=[C]C([C]C1([C])[O])=O;125.0955:[C]([C])([C])[C]=[C]C([C])([C])[O];135.0786:[C]([C])([C])C1=[C][C]([C])[C]C1=O;141.0915:[C]([C])([C])C(=[C][C]([C])[O])[C]=O;157.121:[C][C][C]([C])[C]C([C][C]([C])[O])=O;159.0807:[C]([C])([C])[C]=[C]C1=[C]C([C][C]1[C])=O;161.0962:[C]1[C][C]([C])C(=[C][C]=C1[C][C])[C]=O;179.1064:[C]([C])([C])[C]=[C]C1=[C]C([C]C1([C])[O])=O;180.1092:[C]([C])([C])[C]=[C]C1=[C]C([C]C1([C])[O])=O;181.1119:[C][C][C]([C])C1=C([C])C([C])([C]C1=O)[O];219.1372:[C]1[C][C]([C])C2=C([C]=C1[C][C])C([C])([C]C2=O)[O] 234.161979944 CNP0431013 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H4O-H]+;91.0535:[C7H8-H]+;93.037:[C6H4O]+H+;95.0482:[C6H4O+2H]+H+;95.0864:[C7H12-H]+;107.0502:[C7H5O+H]+H+;111.0452:[C6H6O2]+H+;123.0439:[C7H7O2]+;125.0601:[C7H7O2+H]+H+;125.0955:[C8H12O]+H+;135.0786:[C9H10O]+H+;141.0915:[C8H10O2+2H]+H+;157.121:[C9H14O2+2H]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H13O]+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA LCQMNDUQIYLJLG 253.75531527380653 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;157.121_10.8;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 20 35 957 957_CNP0431013 0.7914029285077545 0.7758098465706981 InChI=1S/C15H22O2/c1-13(2)7-10-6-11(9-16)15(4-5-15)14(3,17)12(10)8-13/h6-7,12,16-17H,4-5,8-9H2,1-3H3 696.0;1856.0;348.0;1408.0;1492.0;796.0;696.0;1144.0;1408.0;1244.0;1244.0;1044.0;1144.0;1044.0;696.0;1156.0;1044.0;696.0;796.0;1060.0 2 57.0694:[C]([C])([C])[C];79.0206:[C]([C]=[C][C][O])[C];91.0535:C1([C])=[C][C]([C])[C][C]1;93.037:C([C]=[C][C][O])(=[C])[C];95.0482:[C]1[C][C]1C(=[C])[C][O];95.0864:[C]1=[C]C([C])([C])[C][C]1;107.0502:[C]1[C]C1([C]=[C])[C]([C])[O];111.0452:[C]1[C]C1([C][C][O])[C][O];117.0714:C1([C]=[C])=[C]C([C])([C])[C][C]1;123.0439:[C]1[C]C1(C(=[C])[C][O])[C][O];125.0601:[C]1[C]C1(C(=[C])[C][O])[C][O];125.0955:[C]1=[C][C]([C])[C][C]1[C]([C])[O];135.0786:C1([C]=[C][C][O])=[C][C]([C])[C][C]1;141.0915:[C]1[C]C1(C(=[C])[C][O])[C]([C])[O];159.0807:[C]1[C]C12C(=[C]C(=[C])[C]C2([C])[O])[C];161.0962:[C]1[C]C12[C]=[C]C(=[C])[C]([C])C2([C])[O];179.1064:[C]1[C]C12C(=[C]C(=[C])[C]C2([C])[O])[C][O];180.1092:[C]1[C]C12C(=[C]C(=[C])[C]C2([C])[O])[C][O];181.1119:[C]1[C]C12C(=[C][C][C]([C])C2([C])[O])[C][O];219.1372:[C]1[C]C12C(=[C]C3=[C][C]([C])[C][C]3C2([C])[O])[C][O] 234.161979944 CNP0392586 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H5O-2H]+;91.0535:[C7H8-H]+;93.037:[C6H6O-H]+;95.0482:[C6H8O-H]+;95.0864:[C7H10]+H+;107.0502:[C7H8O-H]+;111.0452:[C6H8O2-H]+;117.0714:[C9H11-2H]+;123.0439:[C7H9O2-2H]+;125.0601:[C7H9O2]+;125.0955:[C8H11O+H]+H+;135.0786:[C9H11O]+;141.0915:[C8H12O2]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H13O]+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA YEDYYAKSTVQMBN 253.72724798343023 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;117.0714_12.4;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 20 35 957 957_CNP0392586 0.781795313917854 0.7755002760498484 InChI=1S/C15H22O2/c1-10-8-9-15(2,3)13-7-5-11(14(16)17)4-6-12(10)13/h4,12-13H,1,5-9H2,2-3H3,(H,16,17) 696.0;1156.0;348.0;1144.0;1156.0;1056.0;796.0;796.0;1144.0;1392.0;1044.0;1639.0;1656.0;1856.0;1156.0;1056.0;696.0;696.0;696.0 2 57.0694:[C]([C])([C])[C];79.0206:[C][C]C(=[C])[C]=O;91.0535:[C]1[C]=[C][C][C][C][C]1;93.037:[C][C]=C([C][C])[C]=O;95.0482:[C][C]=C([C][C])[C]=O;95.0864:[C]([C][C]=[C])[C]([C])[C];111.0452:[C][C]=C([C][C])C(=O)[O];117.0714:[C]1[C]=[C][C][C][C][C]1[C]=[C];123.0439:[C]([C]=[C]C(=O)[O])[C][C]=[C];125.0601:[C][C]=C([C][C][C])C(=O)[O];125.0955:[C]1[C]=C([C][C][C][C]1)[C][O];141.0915:[C]([C][C]C(=O)[O])[C][C]([C])[C];157.121:[C]([C][C]C(=O)[O])[C]C([C])([C])[C];159.0807:[C]1[C]=C([C][C][C][C]1C(=[C])[C])[C]=O;161.0962:[C]1[C]=C([C][C][C][C]1C(=[C])[C])[C]=O;179.1064:[C]1[C]=C([C][C][C][C]1C(=[C])[C])C(=O)[O];180.1092:[C]1[C]=C([C][C][C]([C]1)[C]([C])[C])C(=O)[O];181.1119:[C]1[C]=C([C][C][C]([C]1)[C]([C])[C])C(=O)[O];219.1372:[C]1[C]=C([C][C][C]2[C]1C(=[C])[C][C][C]2[C])C(=O)[O] 234.161979944 CNP0311556 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H4O-H]+;91.0535:[C7H8-H]+;93.037:[C6H6O-H]+;95.0482:[C6H6O]+H+;95.0864:[C7H12-H]+;111.0452:[C6H8O2-H]+;117.0714:[C9H10-H]+;123.0439:[C7H7O2]+;125.0601:[C7H9O2]+;125.0955:[C8H10O+2H]+H+;141.0915:[C8H12O2]+H+;157.121:[C9H14O2+2H]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H12O]+H+;179.1064:[C11H14O2]+H+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA GZEPUFIOVTWNFQ 253.6260034881984 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;111.0452_14.3;117.0714_12.4;123.0439_35.1;125.0601_15.4;125.0955_19.4;141.0915_11.3;157.121_10.8;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 19 35 957 957_CNP0311556 0.7924910630959079 0.7750949601537019 InChI=1S/C15H22O2/c1-11-5-6-13(17)12(9-11)15(10-16)8-4-7-14(15,2)3/h5-6,9,16-17H,4,7-8,10H2,1-3H3 696.0;1672.0;348.0;808.0;696.0;896.0;796.0;348.0;1920.0;1920.0;1920.0;1572.0;1244.0;2020.0;2120.0;1144.0;1044.0;696.0;796.0;1224.0 2 57.0694:[C]([C])([C])[C];79.0206:[c]([c][c][c])[c][O];91.0535:[c]1[c]c([C])[c][c][c]1;93.037:[c]1[c][c][c][c]c1[O];95.0482:[c]1[c][c][c][c]c1[O];95.0864:[C]1[C][C][C]C1([C])[C];107.0502:[c]1[c]c([C])[c][c]c1[O];111.0452:c([c])(c([c])[O])[C][C][O];123.0439:[c]([c])c(c([c])[C][C][O])[O];125.0601:[c]([C])[c]c([c][O])[C][C][O];125.0955:[C]1[C][C]C([C][O])([c])[C]1[C];135.0786:[c]1[c]c([C])[c]c(c1[O])[C][C];141.0915:c([c])([c][C]([C][O])[C]([C])[C])[O];157.121:[c]([c]C([C])([C][O])C([C])([C])[C])[O];159.0807:[c]1[c]c([C])[c]c(c1[O])[C][C]([C])[C];161.0962:[c]1[c]c([C])[c]c(c1[O])[C][C]([C])[C];179.1064:[c]1[c]c([C])[c]c(c1[O])[C]([C][C])[C][O];180.1092:[c]1[c]c([C])[c]c(c1[O])[C]([C][C])[C][O];181.1119:[C]1[C][C]C([C][O])([c]c([c])[O])C1([C])[C];219.1372:[c]1[c][c][c]c(c1[O])C2([C][C][C]C2([C])[C])[C][O] 234.161979944 CNP0215657 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H4O-H]+;91.0535:[C7H5+H]+H+;93.037:[C6H4O]+H+;95.0482:[C6H4O+2H]+H+;95.0864:[C7H12-H]+;107.0502:[C7H7O]+;111.0452:[C6H6O2]+H+;123.0439:[C7H7O2]+;125.0601:[C7H8O2]+H+;125.0955:[C8H12O]+H+;135.0786:[C9H8O+2H]+H+;141.0915:[C8H11O2+H]+H+;157.121:[C9H14O2+2H]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H12O]+H+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H17O2]+;219.1372:[C14H19O2]+ UHFFFAOYSA RWRCROWOIGNRGD 253.49344563610643 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;157.121_10.8;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 20 35 957 957_CNP0215657 0.8714029549335208 0.7745261133884929 InChI=1S/C15H22O2/c1-10-5-7-14(2,3)11-6-8-15(4,17)12(11)9-13(10)16/h5,9,11,17H,6-8H2,1-4H3 696.0;1408.0;348.0;1156.0;1044.0;960.0;796.0;1044.0;1392.0;1044.0;1044.0;696.0;1244.0;1156.0;796.0;696.0;696.0;696.0 2 57.0694:[C]([C])([C])[C];79.0206:[C][C]=[C]C([C])=O;91.0535:[C]1[C][C]C(=[C])[C]1[C];93.037:C([C])(=[C])C([C]=[C])=O;95.0482:[C][C]=C([C])C([C])=O;95.0864:[C]([C]=[C][C])[C]([C])[C];107.0502:[C][C]=C([C])C([C]=[C])=O;111.0452:[C](=[C][C]=O)C([C])([C])[O];123.0439:[C]1[C][C]C(=[C][C]=O)[C]1[O];125.0601:[C]([C])C([C])([C]=[C][C]=O)[O];125.0955:[C]([C]=C([C])[C]=O)[C]([C])[C];135.0786:[C]1[C][C](C(=[C])C1([C])[O])[C][C];159.0807:[C]1[C][C]C(=[C]C(C([C])=[C])=O)[C]1[C];161.0962:[C]1[C]=C([C])C([C]=[C][C]C1([C])[C])=O;179.1064:[C]1[C][C]C(=[C]C(C([C])=[C])=O)C1([C])[O];180.1092:[C]1[C][C](C(=[C][C]=O)C1([C])[O])[C]([C])[C];181.1119:[C]1[C][C](C(=[C][C]=O)C1([C])[O])[C]([C])[C];219.1372:[C]1[C]=[C]C([C]=C2[C]([C][C]C2([C])[O])C1([C])[C])=O 234.161979944 CNP0180281 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H4O-H]+;91.0535:[C7H8-H]+;93.037:[C6H5O]+;95.0482:[C6H7O]+;95.0864:[C7H12-H]+;107.0502:[C7H7O]+;111.0452:[C6H7O2]+;123.0439:[C7H7O2]+;125.0601:[C7H9O2]+;125.0955:[C8H12O]+H+;135.0786:[C9H13O-2H]+;159.0807:[C11H12O-H]+;161.0962:[C11H14O-H]+;179.1064:[C11H14O2]+H+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA DALCJJKJCXNGKA 253.30740530045105 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 18 35 957 957_CNP0180281 0.786916945517504 0.7744703074372385 InChI=1S/C15H22O2/c1-10(2)12-4-6-15(9-16)7-5-14(17)11(3)13(15)8-12/h5,7,11-13,16H,1,4,6,8-9H2,2-3H3 1144.0;348.0;1592.0;1392.0;796.0;1044.0;1392.0;1044.0;1044.0;1308.0;1044.0;1392.0;1592.0;896.0;696.0;696.0;696.0;696.0 2 57.0694:[C][C][C][C];93.037:[C]=[C]C([C]([C])[C])=O;95.0482:[C]=[C]C([C]([C])[C])=O;95.0864:[C][C][C]([C])C(=[C])[C];107.0502:[C]1=[C]C([C]([C])[C][C]1)=O;111.0452:[C](=[C][C]=O)[C]([C])[C][O];123.0439:[C]1=[C]C([C][C][C]1[C][O])=O;125.0601:[C](=[C]C([C][C])=O)[C][C][O];125.0955:[C]1[C][C][C][C]C1([C])[C][O];135.0786:[C]1=[C]C([C]([C])[C]([C])[C]1[C])=O;141.0915:[C]([C])([C]([C])[C]([C])[C][O])[C]=O;157.121:[C]([C])[C]([C][O])[C]([C])[C]([C])[C]=O;159.0807:[C]1[C][C][C][C]2[C]([C])C([C]=[C][C]12)=O;161.0962:[C]1[C][C][C][C]2[C]([C])C([C]=[C][C]12)=O;179.1064:[C]1[C][C][C][C]2[C]C([C]=[C]C12[C][O])=O;180.1092:[C]([C])C1([C]=[C]C([C]([C])[C]1[C])=O)[C][O];181.1119:[C]([C])C1([C]=[C]C([C]([C])[C]1[C])=O)[C][O];219.1372:[C]1[C][C]([C][C]2[C]([C])C([C]=[C]C12[C][O])=O)[C]=[C] 234.161979944 CNP0170067 C15H22O2 57.0694:[C4H7+H]+H+;93.037:[C6H7O-2H]+;95.0482:[C6H7O]+;95.0864:[C7H12-H]+;107.0502:[C7H6O]+H+;111.0452:[C6H7O2]+;123.0439:[C7H7O2]+;125.0601:[C7H9O2]+;125.0955:[C8H12O]+H+;135.0786:[C9H10O]+H+;141.0915:[C8H12O2]+H+;157.121:[C9H14O2+2H]+H+;159.0807:[C11H13O-2H]+;161.0962:[C11H13O]+;179.1064:[C11H14O2]+H+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA YTUPFINPNGTNSF 253.2891540620897 57.0694_99.9;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;157.121_10.8;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 18 35 957 957_CNP0170067 0.7892121976365841 0.7743088745808867 InChI=1S/C15H22O2/c1-9(2)12-5-4-10(3)13-7-15(17)11(8-16)6-14(12)13/h6,10,12-14,16H,1,4-5,7-8H2,2-3H3 696.0;1156.0;348.0;1044.0;1144.0;1044.0;1056.0;1044.0;796.0;696.0;1392.0;1044.0;1308.0;1144.0;796.0;696.0;696.0;696.0 2 57.0694:[C][C][C][C];79.0206:C(=[C])([C])C([C])=O;93.037:[C]1=[C][C][C][C]C1=O;95.0482:[C]1=[C][C][C][C]C1=O;95.0864:[C]([C][C][C])[C][C]=[C];107.0502:C1(=[C][C][C][C]C1=O)[C];111.0452:C(=[C][C])([C][O])C([C])=O;123.0439:C1(=[C][C][C][C]C1=O)[C][O];125.0601:C1(=[C][C][C][C]C1=O)[C][O];125.0955:[C]([C])[C]([C])[C][C]=[C][C][O];135.0786:[C]([C])([C])[C]1[C]C([C]=[C][C]1)=O;141.0915:[C]([C])([C])[C][C]C([C][C][O])=O;159.0807:C(=[C])([C])[C]([C])[C]1[C]=[C]C([C][C]1)=O;161.0962:[C]1[C][C]([C])[C]2[C]C([C]=[C][C]2[C]1)=O;179.1064:C(=[C])([C])[C][C]1[C]=C([C][O])C([C][C]1)=O;180.1092:[C][C][C]([C])[C]1[C]C(C(=[C][C]1)[C][O])=O;181.1119:[C][C][C]([C])[C]1[C]C(C(=[C][C]1)[C][O])=O;219.1372:[C]1[C][C]([C])[C]2[C]C(C(=[C][C]2[C]1[C]=[C])[C][O])=O 234.161979944 CNP0289524 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H4O-H]+;93.037:[C6H5O]+;95.0482:[C6H5O+H]+H+;95.0864:[C7H11]+;107.0502:[C7H6O]+H+;111.0452:[C6H7O2]+;123.0439:[C7H8O2-H]+;125.0601:[C7H8O2]+H+;125.0955:[C8H12O]+H+;135.0786:[C9H10O]+H+;141.0915:[C8H12O2]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H14O-H]+;179.1064:[C11H14O2]+H+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA YVVIBTNZHLXHRV 253.2363577298991 57.0694_99.9;79.0206_12.4;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 18 35 957 957_CNP0289524 0.7925848313185019 0.7737207423066644 InChI=1S/C15H22O2/c1-10-4-12(8-16)13(9-17)5-11-6-15(2,3)7-14(10)11/h5,9-10,12,16H,4,6-8H2,1-3H3 696.0;1144.0;348.0;1408.0;1156.0;1056.0;696.0;1144.0;796.0;1244.0;1244.0;1044.0;1256.0;1044.0;696.0;1144.0;1044.0;696.0;796.0;1592.0 2 57.0694:[C]([C])([C])[C];79.0206:[C]([C])C(=[C])[C]=O;91.0535:C=1([C])[C][C]([C])[C][C]1;93.037:[C]([C])([C])C(=[C])[C]=O;95.0482:[C]([C])([C])C(=[C])[C]=O;95.0864:[C]=1[C]C([C])([C])[C][C]1;107.0502:[C]([C])[C][C]C(=[C])[C]=O;111.0452:[C]([C])([C][O])C(=[C])[C]=O;117.0714:C=1([C]=[C])[C]C([C])([C])[C][C]1;123.0439:[C][C][C]([C][O])C(=[C])[C]=O;125.0601:[C][C][C]([C][O])C(=[C])[C]=O;125.0955:[C]([C])[C][C]([C])C(=[C])[C]=O;135.0786:[C]1([C])[C][C]([C][O])[C]=[C][C]=[C]1;141.0915:[C]([C])[C][C]([C][O])C(=[C])[C]=O;159.0807:C=1([C]=C([C]=O)[C])[C]C([C])([C])[C][C]1;161.0962:C=1([C]=[C][C]=O)[C]C([C])([C])[C]C1[C];179.1064:[C]1([C])[C][C]([C][O])C(=[C][C]=C1[C])[C]=O;180.1092:[C]1([C])[C][C]([C][O])C(=[C][C]=C1[C])[C]=O;181.1119:[C]([C])C([C])=C([C]=C([C]=O)[C][C][O])[C];219.1372:[C]1[C][C]([C][O])C(=[C]C=2[C]C([C])([C])[C]C12)[C]=O 234.161979944 CNP0170001 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H4O-H]+;91.0535:[C7H8-H]+;93.037:[C6H6O-H]+;95.0482:[C6H6O]+H+;95.0864:[C7H10]+H+;107.0502:[C7H8O-H]+;111.0452:[C6H8O2-H]+;117.0714:[C9H11-2H]+;123.0439:[C7H9O2-2H]+;125.0601:[C7H9O2]+;125.0955:[C8H10O+2H]+H+;135.0786:[C9H11O]+;141.0915:[C8H12O2]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H13O]+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H14O2+2H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA GSICEBAAGIKPSQ 253.0440101023867 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;117.0714_12.4;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 20 35 957 957_CNP0170001 0.7890125005290298 0.7734914241093338 InChI=1S/C15H22O2/c1-9(2)12-6-5-10(3)14-13(16)7-11(4)15(14,17)8-12/h7,10,12,14,17H,1,5-6,8H2,2-4H3 696.0;1592.0;348.0;1056.0;1256.0;796.0;1056.0;696.0;796.0;696.0;1044.0;1056.0;1392.0;1156.0;1056.0;696.0;696.0;696.0 2 57.0694:[C][C][C][C];79.0206:[C]([C])=[C]C([C])=O;93.037:C1([C])=[C]C([C][C]1)=O;95.0482:C1([C])=[C]C([C][C]1)=O;95.0864:[C]([C])[C]([C])C(=[C])[C];107.0502:C1([C])=[C]C([C][C]1[C])=O;111.0452:C1([C])=[C]C([C][C]1[O])=O;123.0439:C1([C])=[C]C([C]C1([C])[O])=O;125.0601:C1([C])=[C]C([C]C1([C])[O])=O;125.0955:[C]1[C][C]([C])[C][C]([C][C]1)[O];135.0786:[C]([C])([C])[C]1C([C]=C([C])[C]1)=O;141.0915:[C][C][C]([C])[C]([C]=O)[C]([C])[O];159.0807:C(=[C])([C])[C][C][C]1C([C])=[C]C([C]1)=O;161.0962:C(=[C])([C])[C][C][C]1C([C])=[C]C([C]1)=O;179.1064:C(=[C])([C])[C][C]C1(C([C])=[C]C([C]1)=O)[O];180.1092:[C][C][C]([C])[C]1C([C]=C([C])C1([C])[O])=O;181.1119:[C][C][C]([C])[C]1C([C]=C([C])C1([C])[O])=O;219.1372:[C]1[C][C]([C])[C]2C([C]=C([C])C2([C][C]1[C]=[C])[O])=O 234.161979944 CNP0137182 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H5O-2H]+;93.037:[C6H4O]+H+;95.0482:[C6H4O+2H]+H+;95.0864:[C7H12-H]+;107.0502:[C7H6O]+H+;111.0452:[C6H6O2]+H+;123.0439:[C7H8O2-H]+;125.0601:[C7H8O2]+H+;125.0955:[C8H13O]+;135.0786:[C9H10O]+H+;141.0915:[C8H12O2]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H12O]+H+;179.1064:[C11H14O2]+H+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA XBNHGYFVAHUWBF 252.96901198863705 57.0694_99.9;79.0206_12.4;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 18 35 957 957_CNP0137182 0.7874301886683529 0.773435677648954 InChI=1S/C15H22O2/c1-9(2)11-8-15(4)10(3)6-5-7-12(15)14(17)13(11)16/h7,10-11,13,16H,1,5-6,8H2,2-4H3 696.0;348.0;1244.0;1156.0;1056.0;1144.0;1156.0;796.0;1408.0;796.0;1392.0;796.0;1492.0;1156.0;1056.0;696.0;696.0;696.0 2 57.0694:[C]([C])[C][C];91.0535:[C]1[C][C]=[C][C]([C])[C]1;93.037:C(=[C])([C])[C][C][C]=O;95.0482:C(=[C])([C])[C][C][C]=O;95.0864:[C]1[C][C]=[C][C]([C])[C]1;107.0502:C(=[C])([C])[C]([C])[C][C]=O;111.0452:C(=[C])([C])[C][C]([C]=O)[O];123.0439:[C]1[C][C]([C])[C]C([C]1[O])=O;125.0601:C(=[C])([C])[C]([C])[C]([C]=O)[O];125.0955:C(=[C])([C])[C]([C][C][C])[C][O];135.0786:[C]1[C][C]=C([C]=O)[C]([C])[C]1[C];141.0915:[C]([C][C]=[C]C([C][O])=O)[C][C];159.0807:C(=[C])([C])[C]1[C][C]([C])C(=[C])C([C]1)=O;161.0962:C(=[C])([C])[C]1[C][C]([C])C(=[C])C([C]1)=O;179.1064:C(=[C])([C])[C]1[C][C]([C])C(=[C])C([C]1[O])=O;180.1092:[C]1[C][C]=C(C([C][O])=O)C([C])([C])[C]1[C];181.1119:[C]1[C][C]=C(C([C][O])=O)C([C])([C])[C]1[C];219.1372:[C]1[C][C]=C2C([C]([C]([C]C2([C])[C]1[C])[C]=[C])[O])=O 234.161979944 CNP0331841 C15H22O2 57.0694:[C4H8]+H+;91.0535:[C7H9-2H]+;93.037:[C6H6O-H]+;95.0482:[C6H6O]+H+;95.0864:[C7H9+H]+H+;107.0502:[C7H8O-H]+;111.0452:[C6H8O2-H]+;123.0439:[C7H8O2-H]+;125.0601:[C7H10O2-H]+;125.0955:[C8H13O]+;135.0786:[C9H12O-H]+;141.0915:[C8H11O2+H]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H12O]+H+;179.1064:[C11H14O2]+H+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA XFRADCOKSLIXIG 252.9507802066617 57.0694_99.9;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 18 35 957 957_CNP0331841 0.7878884996974668 0.7729288974935455 InChI=1S/C15H22O2/c1-9(2)11-8-15(4)10(3)6-5-7-12(15)14(17)13(11)16/h10,17H,5-8H2,1-4H3 696.0;1244.0;348.0;1320.0;796.0;1308.0;1320.0;960.0;1256.0;1044.0;960.0;1144.0;1244.0;1492.0;1156.0;1056.0;696.0;696.0;696.0 2 57.0694:[C]([C])[C][C];79.0206:[C]([C])=C([C])[C]=O;93.037:C([C])([C])=[C]C([C])=O;95.0482:C([C])([C])=C([C])[C]=O;95.0864:[C]1[C][C][C][C]([C])[C]1;107.0502:C([C])([C])=C([C])C([C])=O;111.0452:C([C])([C])=[C]C([C][O])=O;117.0714:[C]1[C][C]C(=[C])[C]([C])[C]1[C];123.0439:C([C])([C])=[C]C(C(=[C])[O])=O;125.0601:C([C])([C])=C([C])C([C][O])=O;125.0955:[C]1[C][C]C(=[C][O])[C]([C])[C]1;135.0786:[C]1[C][C]C(=[C][O])C([C])([C])[C]1;141.0915:[C]([C][C][C]=C([C]=O)[O])[C][C];159.0807:C([C])([C])=C1[C][C]([C])C([C])=[C]C1=O;161.0962:C([C])([C])=C1[C][C]([C])C([C])=[C]C1=O;179.1064:C([C])([C])=C1[C][C]([C])C([C])=C(C1=O)[O];180.1092:[C]1[C][C]C(=C([C]=O)[O])C([C])([C])[C]1[C];181.1119:[C]1[C][C]C(=C([C]=O)[O])C([C])([C])[C]1[C];219.1372:[C]1[C][C]C2=C(C(C([C]C2([C])[C]1[C])=[C][C])=O)[O] 234.161979944 CNP0399316 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H5O-2H]+;93.037:[C6H5O]+;95.0482:[C6H8O-H]+;95.0864:[C7H10]+H+;107.0502:[C7H7O]+;111.0452:[C6H7O2]+;117.0714:[C9H11-2H]+;123.0439:[C7H7O2]+;125.0601:[C7H9O2]+;125.0955:[C8H11O+H]+H+;135.0786:[C9H13O-2H]+;141.0915:[C8H11O2+H]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H12O]+H+;179.1064:[C11H14O2]+H+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA PIGIXBXGOOKXOZ 252.7850386467514 57.0694_99.9;79.0206_12.4;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;117.0714_12.4;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 19 35 957 957_CNP0399316 0.7918653756766241 0.7725822614498338 InChI=1S/C15H22O2/c1-10-6-7-11(13(17)12(10)16)15(4)9-5-8-14(15,2)3/h6-7,16-17H,5,8-9H2,1-4H3 696.0;1684.0;348.0;2020.0;1584.0;1572.0;796.0;808.0;896.0;348.0;448.0;2020.0;1256.0;2020.0;1156.0;1056.0;696.0;796.0;1224.0 2 57.0694:[C]([C])([C])[C];79.0206:c([C])([c])[c][c][O];91.0535:[c]([c][c][C])[c][C][C];93.037:[c][c]c([C])[c][c][O];95.0482:[c]([c][c][C])[c][c][O];95.0864:[C]1[C][C][C]([C])[C]1[C];107.0502:[c]1[c]c([C])[c]c([c]1)[O];111.0452:[c]1[c][c]c(c([c]1)[O])[O];123.0439:[c]1[c]c([C])c(c([c]1)[O])[O];125.0601:[c]1[c]c([C])c(c([c]1)[O])[O];125.0955:c([c])([c][O])[C]([C])[C]([C])[C];135.0786:[c]1[c]c([C])[c]c(c1[C][C])[O];141.0915:c([c][C]([C])[C]([C])[C])([c][O])[O];159.0807:[c]1[c]c([C])[c]c(c1[C]([C])[C][C])[O];161.0962:[c]1[c]c([C])[c]c(c1[C]([C])[C][C])[O];179.1064:[c]1[c]c([C])c(c(c1[C]([C])[C][C])[O])[O];180.1092:[c]1[c]c([C])c(c(c1[C]([C])[C][C])[O])[O];181.1119:[C]1[C][C]C([C])([c]c([c][O])[O])C1([C])[C];219.1372:[c]1[c][c]c(c(c1C2([C])[C][C][C]C2([C])[C])[O])[O] 234.161979944 CNP0107080 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H4O-H]+;91.0535:[C7H8-H]+;93.037:[C6H5O]+;95.0482:[C6H6O]+H+;95.0864:[C7H12-H]+;107.0502:[C7H5O+H]+H+;111.0452:[C6H4O2+2H]+H+;123.0439:[C7H7O2]+;125.0601:[C7H7O2+H]+H+;125.0955:[C8H11O+H]+H+;135.0786:[C9H8O+2H]+H+;141.0915:[C8H11O2+H]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H12O]+H+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H17O2]+;219.1372:[C14H19O2]+ UHFFFAOYSA GVYYOVVPKOYDIT 252.67167193735523 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 19 35 957 957_CNP0107080 0.8621675523303444 0.7725822614498338 InChI=1S/C15H22O2/c1-10-8-11(13(17)12(16)9-10)15(4)7-5-6-14(15,2)3/h8-9,16-17H,5-7H2,1-4H3 696.0;1684.0;348.0;2020.0;1584.0;1572.0;796.0;808.0;896.0;348.0;448.0;2020.0;1256.0;2020.0;1156.0;1056.0;696.0;796.0;1224.0 2 57.0694:[C]([C])([C])[C];79.0206:[c]([C])[c][c][c][O];91.0535:c([C])([c][c][C][C])[c];93.037:c([C])([c])[c][c][c][O];95.0482:c([C])([c][c][c][O])[c];95.0864:[C]1[C][C][C]([C])[C]1[C];107.0502:c1([C])[c][c]c([c][c]1)[O];111.0452:[c]1[c][c]c(c([c]1)[O])[O];123.0439:c1([C])[c][c]c(c([c]1)[O])[O];125.0601:c1([C])[c][c]c(c([c]1)[O])[O];125.0955:c([c])([c][O])[C]([C])[C]([C])[C];135.0786:c1([C])[c]c(c([c][c]1)[O])[C][C];141.0915:c([c][C]([C])[C]([C])[C])([c][O])[O];159.0807:[C]([C])[C]([C])c1[c]c([C])[c][c]c1[O];161.0962:[C]([C])[C]([C])c1[c]c([C])[c][c]c1[O];179.1064:[C]([C])[C]([C])c1[c]c([C])[c]c(c1[O])[O];180.1092:[C]([C])[C]([C])c1[c]c([C])[c]c(c1[O])[O];181.1119:[C]1[C][C]C([C])([c]c([c][O])[O])C1([C])[C];219.1372:[C]1[C][C]C([C])(c2[c][c][c]c(c2[O])[O])C1([C])[C] 234.161979944 CNP0169505 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H4O-H]+;91.0535:[C7H8-H]+;93.037:[C6H5O]+;95.0482:[C6H6O]+H+;95.0864:[C7H12-H]+;107.0502:[C7H5O+H]+H+;111.0452:[C6H4O2+2H]+H+;123.0439:[C7H7O2]+;125.0601:[C7H7O2+H]+H+;125.0955:[C8H11O+H]+H+;135.0786:[C9H8O+2H]+H+;141.0915:[C8H11O2+H]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H12O]+H+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H17O2]+;219.1372:[C14H19O2]+ UHFFFAOYSA GPNWEPCCGRBHED 252.67167193735523 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 19 35 957 957_CNP0169505 0.8705772331893017 0.7723471122855333 InChI=1S/C15H22O2/c1-10(9-16)12-7-14(17)13-6-4-5-11(2)15(13,3)8-12/h6-7,10-11,16H,4-5,8-9H2,1-3H3 696.0;1244.0;348.0;1244.0;1156.0;1044.0;1144.0;1156.0;796.0;1408.0;796.0;1392.0;796.0;1856.0;796.0;696.0;696.0;796.0;1144.0 2 57.0694:[C]([C])[C][C];79.0206:[C]([C])[C]=[C][C]=O;91.0535:[C]1[C][C]=[C][C]([C])[C]1;93.037:[C]([C])([C])[C]=[C][C]=O;95.0482:[C]([C])C(=[C][C]=O)[C];95.0864:[C]1[C][C]=[C][C]([C])[C]1;107.0502:[C]([C])([C])C(=[C][C]=O)[C];111.0452:[C]([C])([C][O])[C]=[C][C]=O;123.0439:[C]([C])([C][O])[C]=[C]C([C])=O;125.0601:[C]([C])([C][O])C(=[C][C]=O)[C];125.0955:[C]([C])([C][O])C(=[C])[C][C][C];135.0786:[C]1[C][C]=C([C]=O)[C]([C])[C]1[C];141.0915:[C]([C])([C][O])C(=[C]C([C])=O)[C];159.0807:[C]1[C][C]=C2C([C]=[C][C]C2([C])[C]1)=O;161.0962:[C]1[C][C]=C2C([C]=[C][C]C2([C])[C]1)=O;179.1064:[C]([C])([C][O])C1=[C]C(C(=[C])[C]([C])[C]1)=O;180.1092:[C]([C])([C][O])C1=[C]C(C(=[C])[C]([C])[C]1)=O;181.1119:[C][C][C]=[C]C([C]=C([C])[C]([C])[C][O])=O;219.1372:[C]1[C][C]=C2C([C]=C([C]C2([C])[C]1[C])[C][C][O])=O 234.161979944 CNP0143222 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H5O-2H]+;91.0535:[C7H9-2H]+;93.037:[C6H6O-H]+;95.0482:[C6H7O]+;95.0864:[C7H9+H]+H+;107.0502:[C7H8O-H]+;111.0452:[C6H8O2-H]+;123.0439:[C7H8O2-H]+;125.0601:[C7H10O2-H]+;125.0955:[C8H13O]+;135.0786:[C9H12O-H]+;141.0915:[C8H10O2+2H]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H12O]+H+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA OVQMVJMSOVOWOD 252.59476681609735 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 19 35 957 957_CNP0143222 0.7932741108126468 0.7717868750928787 InChI=1S/C15H22O2/c1-9-4-6-12(11(3)15(16)17)8-14-10(2)5-7-13(9)14/h9,12-13H,3-8H2,1-2H3,(H,16,17) 696.0;1156.0;348.0;1244.0;1156.0;1056.0;696.0;1156.0;796.0;1244.0;796.0;1256.0;1156.0;696.0;1156.0;1056.0;696.0;796.0;1044.0 2 57.0694:[C][C][C][C];79.0206:C(=[C])([C][C])[C]=O;91.0535:[C]1[C]C([C])=[C][C]1[C];93.037:C(=[C])([C]([C])[C])[C]=O;95.0482:C(=[C])([C]([C])[C])[C]=O;95.0864:[C]1[C]C([C])=C([C])[C]1;107.0502:[C]([C])[C]([C])C(=[C])[C]=O;111.0452:C(=[C])([C]([C])[C])C(=O)[O];123.0439:[C]([C][C])[C]C(=[C])C(=O)[O];125.0601:[C]([C])[C]([C])C(=[C])C(=O)[O];125.0955:[C]([C][C][C])[C]C(=[C])[C]=O;135.0786:[C]([C][C][C])[C]([C])C(=[C])[C]=O;141.0915:[C]([C][C][C])[C]C(=[C])C(=O)[O];159.0807:[C]1[C]C([C])=C([C][C]C(=[C])[C]=O)[C]1;161.0962:[C]1[C]C([C])=C([C][C]C(=[C])[C]=O)[C]1;179.1064:[C]1[C]C([C])=C([C][C]C(=[C])C(=O)[O])[C]1;180.1092:[C]1[C]C([C])=C([C][C]C(=[C])C(=O)[O])[C]1;181.1119:[C]([C][C]([C])[C][C][C])[C]C(=[C])C(=O)[O];219.1372:[C]1[C][C][C]2[C][C]C([C])=C2[C][C]1C(=[C])C(=O)[O] 234.161979944 CNP0325693 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H4O-H]+;91.0535:[C7H9-2H]+;93.037:[C6H6O-H]+;95.0482:[C6H6O]+H+;95.0864:[C7H10]+H+;107.0502:[C7H8O-H]+;111.0452:[C6H8O2-H]+;123.0439:[C7H9O2-2H]+;125.0601:[C7H10O2-H]+;125.0955:[C8H10O+2H]+H+;135.0786:[C9H12O-H]+;141.0915:[C8H12O2]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H12O]+H+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H17O2]+;219.1372:[C14H19O2]+ UHFFFAOYSA HEIJYTOSZVGQPT 252.4115422260273 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 19 35 957 957_CNP0325693 0.7853343701770791 0.7714816436726438 InChI=1S/C15H22O2/c1-11-5-7-12(8-6-11)15(4)13(16)9-10-14(2,3)17-15/h5,9-10,12H,6-8H2,1-4H3 1060.0;1256.0;348.0;1504.0;808.0;348.0;1504.0;808.0;796.0;696.0;1156.0;1056.0;448.0;1592.0;1256.0;1056.0;796.0;696.0;696.0 2 57.0694:[C][C][C][C];79.0206:[C](=[C][C]=O)[C][C];93.037:[C]=[C]C([C]([C])[C])=O;95.0482:[C](=[C][C]=O)[C]([C])[C];95.0864:[C]1[C]=C([C])[C][C][C]1;107.0502:[C]=[C]C([C]([C])[C][C])=O;111.0452:[C](=[C][C]=O)C([C])([C])[O];123.0439:[C]1=[C]C([C]([C])O[C]1[C])=O;125.0601:[C]1=[C]C([C]([C])O[C]1[C])=O;125.0955:[C]1[C]=[C][C][C][C]1[C]([C])[O];135.0786:[C]1[C]=[C][C][C][C]1[C]([C])[C]=O;141.0915:[C]1=[C]C([C]([C])OC1([C])[C])=O;157.121:[C]([C])([C])C([C])([C]=O)O[C]([C])[C];159.0807:[C]1[C]=[C][C][C][C]1[C]([C])C([C]=[C])=O;161.0962:[C]1[C]=[C][C][C][C]1[C]([C])C([C]=[C])=O;179.1064:[C]1=[C]C(C([C])([C]([C])[C])OC1([C])[C])=O;180.1092:[C]1=[C]C(C([C])([C]([C])[C])OC1([C])[C])=O;181.1119:[C]1=[C]C(C([C])([C]([C])[C])OC1([C])[C])=O;219.1372:[C]1[C]=[C][C][C][C]1C2([C])C([C]=[C]C([C])([C])O2)=O 234.161979944 CNP0131941 C15H22O2 57.0694:[C4H7+H]+H+;79.0206:[C5H5O-2H]+;93.037:[C6H6O-H]+;95.0482:[C6H8O-H]+;95.0864:[C7H11]+;107.0502:[C7H8O-H]+;111.0452:[C6H8O2-H]+;123.0439:[C7H8O2-H]+;125.0601:[C7H8O2]+H+;125.0955:[C8H11O+H]+H+;135.0786:[C9H11O]+;141.0915:[C8H11O2+H]+H+;157.121:[C9H14O2+2H]+H+;159.0807:[C11H13O-2H]+;161.0962:[C11H13O]+;179.1064:[C11H16O2-H]+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA WIMVWRJFIQGEJA 252.31171682603195 57.0694_99.9;79.0206_12.4;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;157.121_10.8;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 19 35 957 957_CNP0131941 0.7999080865212386 0.771061206938263 InChI=1S/C15H22O2/c1-10-3-6-14-12(9-10)5-4-11(2)13(14)7-8-15(16)17/h4-5,7,10-12,14H,3,6,8-9H2,1-2H3,(H,16,17) 696.0;348.0;1144.0;1156.0;1056.0;796.0;1320.0;796.0;1144.0;1044.0;960.0;1639.0;1492.0;1156.0;1056.0;696.0;696.0;696.0 2 57.0694:[C]([C])([C])[C];91.0535:[C]=[C][C]([C])[C]=[C][C];93.037:[C]([C]=[C][C][C])[C]=O;95.0482:[C]([C]=[C][C][C])[C]=O;95.0864:[C]1[C][C]([C])[C][C][C]1;107.0502:[C]([C]=[C][C]([C])[C])[C]=O;111.0452:[C]([C]=[C][C][C])C(=O)[O];117.0714:[C]1=[C][C]([C])C(=[C][C])[C][C]1;123.0439:[C]=[C][C][C]=[C][C]C(=O)[O];125.0601:[C]([C]=[C][C]([C])[C])C(=O)[O];125.0955:[C]=[C][C]([C])[C]=[C][C][C][O];141.0915:[C]([C]=C([C][C])[C][C])C(=O)[O];159.0807:[C]1=[C][C]([C])C(=[C][C][C]=O)[C]([C])[C]1;161.0962:[C]1=[C][C]([C])C(=[C][C][C]=O)[C]([C])[C]1;179.1064:[C]1=[C][C]([C])C(=[C][C]C(=O)[O])[C]([C])[C]1;180.1092:[C]1[C][C]([C])[C][C][C]1[C]=[C][C]C(=O)[O];181.1119:[C]1[C][C]([C])[C][C][C]1[C]=[C][C]C(=O)[O];219.1372:[C]1=[C][C]([C])C(=[C][C]C(=O)[O])[C]2[C][C][C][C][C]12 234.161979944 CNP0138739 C15H22O2 57.0694:[C4H8]+H+;91.0535:[C7H8-H]+;93.037:[C6H6O-H]+;95.0482:[C6H6O]+H+;95.0864:[C7H12-H]+;107.0502:[C7H7O]+;111.0452:[C6H8O2-H]+;117.0714:[C9H10-H]+;123.0439:[C7H7O2]+;125.0601:[C7H9O2]+;125.0955:[C8H10O+2H]+H+;141.0915:[C8H11O2+H]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H12O]+H+;179.1064:[C11H14O2]+H+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA ORLOYGDCENCRMS 252.174213730348 57.0694_99.9;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;117.0714_12.4;123.0439_35.1;125.0601_15.4;125.0955_19.4;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 18 35 957 957_CNP0138739 0.7810076217998015 0.771061206938263 InChI=1S/C15H22O2/c1-10-3-6-14-12(9-10)5-4-11(2)13(14)7-8-15(16)17/h4-5,7-8,10-14H,3,6,9H2,1-2H3,(H,16,17) 696.0;348.0;1144.0;1156.0;1056.0;796.0;1320.0;796.0;1144.0;1044.0;960.0;1639.0;1492.0;1156.0;1056.0;696.0;696.0;696.0 2 57.0694:[C]([C])([C])[C];91.0535:[C]=[C][C]([C])[C][C]=[C];93.037:[C](=[C][C][C][C])[C]=O;95.0482:[C](=[C][C][C][C])[C]=O;95.0864:[C]1[C][C]([C])[C][C][C]1;107.0502:[C](=[C][C][C]([C])[C])[C]=O;111.0452:[C](=[C][C][C][C])C(=O)[O];117.0714:[C]1=[C][C]([C])[C]([C]=[C])[C][C]1;123.0439:[C]=[C][C][C][C]=[C]C(=O)[O];125.0601:[C](=[C][C][C]([C])[C])C(=O)[O];125.0955:[C]=[C][C]([C])[C][C]=[C][C][O];141.0915:[C](=[C][C]([C][C])[C][C])C(=O)[O];159.0807:[C]1=[C][C]([C])[C]([C]=[C][C]=O)[C]([C])[C]1;161.0962:[C]1=[C][C]([C])[C]([C]=[C][C]=O)[C]([C])[C]1;179.1064:[C]1=[C][C]([C])[C]([C]=[C]C(=O)[O])[C]([C])[C]1;180.1092:[C]1[C][C]([C])[C][C][C]1[C][C]=[C]C(=O)[O];181.1119:[C]1[C][C]([C])[C][C][C]1[C][C]=[C]C(=O)[O];219.1372:[C]1=[C][C]([C])[C]([C]=[C]C(=O)[O])[C]2[C][C][C][C][C]12 234.161979944 CNP0279354 C15H22O2 57.0694:[C4H8]+H+;91.0535:[C7H8-H]+;93.037:[C6H6O-H]+;95.0482:[C6H6O]+H+;95.0864:[C7H12-H]+;107.0502:[C7H7O]+;111.0452:[C6H8O2-H]+;117.0714:[C9H10-H]+;123.0439:[C7H7O2]+;125.0601:[C7H9O2]+;125.0955:[C8H10O+2H]+H+;141.0915:[C8H11O2+H]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H12O]+H+;179.1064:[C11H14O2]+H+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA RUEMHNNYLHGNMT 252.174213730348 57.0694_99.9;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;117.0714_12.4;123.0439_35.1;125.0601_15.4;125.0955_19.4;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 18 35 957 957_CNP0279354 0.7803053282390986 0.7705558580834234 InChI=1S/C15H22O2/c1-13(2)7-9-8-14(9,3)10-5-6-15(4,17)12(16)11(10)13/h9,17H,5-8H2,1-4H3 696.0;1492.0;348.0;1492.0;1756.0;1044.0;1056.0;1144.0;1244.0;796.0;696.0;1592.0;1392.0;1656.0;1156.0;796.0;696.0;696.0;696.0 2 57.0694:[C]([C])([C])[C];79.0206:[C][C][C]=[C][C]=O;91.0535:[C]1([C])[C]C1([C])[C]=[C];95.0482:[C]([C]C([C])([C])[C])=O;95.0864:[C]1([C][C][C])[C][C]1[C];107.0502:[C]1[C][C]=[C]C([C]1[C])=O;111.0452:[C]1[C][C]=[C]C([C]1[O])=O;117.0714:[C]12[C][C]([C])[C]=[C]C2([C])[C]1;123.0439:[C]1[C][C]=[C]C(C1([C])[O])=O;125.0601:[C]1[C][C]=[C]C(C1([C])[O])=O;125.0955:[C][C][C]=C([C]=O)[C]([C])[C];135.0786:[C][C]C(=[C][C]=O)C1([C])[C][C]1;141.0915:C([C][C]([C])[C])(C([C])([C])[O])=O;159.0807:[C]1[C]C(=[C]C([C]1[C])=O)C2([C])[C][C]2;161.0962:[C]12[C]C([C])([C])C(=[C]C2([C])[C]1)[C]=O;179.1064:[C]1[C]C(=[C]C(C1([C])[O])=O)C2([C])[C][C]2;180.1092:[C]1[C][C]=C(C(C1([C])[O])=O)C([C])([C])[C];181.1119:[C]1[C][C]=C(C(C1([C])[O])=O)C([C])([C])[C];219.1372:[C]1[C]C2=C(C(C1([C])[O])=O)[C]([C])[C][C]3[C]C32[C] 234.161979944 CNP0256646 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H4O-H]+;91.0535:[C7H8-H]+;95.0482:[C6H8O-H]+;95.0864:[C7H11]+;107.0502:[C7H6O]+H+;111.0452:[C6H5O2+H]+H+;117.0714:[C9H11-2H]+;123.0439:[C7H8O2-H]+;125.0601:[C7H8O2]+H+;125.0955:[C8H10O+2H]+H+;135.0786:[C9H10O]+H+;141.0915:[C8H12O2]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H14O-H]+;179.1064:[C11H14O2]+H+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA QDNBEGKPBFOPJU 252.0089402747753 57.0694_99.9;79.0206_12.4;91.0535_48.6;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;117.0714_12.4;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 19 35 957 957_CNP0256646 0.7846837604913777 0.7700536839796647 InChI=1S/C15H22O2/c1-9(2)11-8-15(4)10(3)6-5-7-12(15)14(17)13(11)16/h5,7,10-13,16H,1,6,8H2,2-4H3 1060.0;348.0;1244.0;1156.0;1056.0;1044.0;1156.0;796.0;1244.0;796.0;1392.0;796.0;1392.0;1520.0;1156.0;696.0;696.0;696.0 2 57.0694:[C]([C])[C][C];91.0535:[C]1[C]=[C][C][C]([C])[C]1;93.037:C(=[C])([C])[C][C][C]=O;95.0482:C(=[C])([C])[C][C][C]=O;95.0864:[C]([C]=[C])[C]([C])[C][C];107.0502:C(=[C])([C])[C]([C])[C][C]=O;111.0452:C(=[C])([C])[C][C]([C]=O)[O];123.0439:[C]1[C][C]([C])[C]C([C]1[O])=O;125.0601:C(=[C])([C])[C]([C])[C]([C]=O)[O];125.0955:C(=[C])([C])[C]([C][C][C])[C][O];135.0786:[C]1[C]=[C][C]([C]=O)[C]([C])[C]1[C];141.0915:[C]([C])([C])[C]([C])[C]C([C][O])=O;159.0807:C(=[C])([C])[C]1[C][C]([C])[C]([C])C([C]1)=O;161.0962:[C]1[C]=[C][C](C([C])=O)C([C])([C])[C]1[C];179.1064:[C]1[C]=[C][C]2C([C]([C][C]C2([C])[C]1)[O])=O;180.1092:[C]1[C]=[C][C](C([C][O])=O)C([C])([C])[C]1[C];181.1119:[C]1[C]=[C][C](C([C][O])=O)C([C])([C])[C]1[C];219.1372:[C]1[C]=[C][C]2C([C]([C]([C]C2([C])[C]1[C])[C]=[C])[O])=O 234.161979944 CNP0114263 C15H22O2 57.0694:[C4H7+H]+H+;91.0535:[C7H9-2H]+;93.037:[C6H6O-H]+;95.0482:[C6H6O]+H+;95.0864:[C7H11]+;107.0502:[C7H8O-H]+;111.0452:[C6H8O2-H]+;123.0439:[C7H9O2-2H]+;125.0601:[C7H10O2-H]+;125.0955:[C8H13O]+;135.0786:[C9H12O-H]+;141.0915:[C8H12O2]+H+;159.0807:[C11H13O-2H]+;161.0962:[C11H14O-H]+;179.1064:[C11H14O2]+H+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA UALVHXGADCCBEW 251.84470511596876 57.0694_99.9;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 18 35 957 957_CNP0114263 0.7821104058985606 0.7694419750570619 InChI=1S/C15H22O2/c1-5-11(2)9-10-15(4)12(3)7-6-8-13(15)14(16)17/h5,8-9,12H,1,6-7,10H2,2-4H3,(H,16,17) 696.0;1156.0;348.0;1244.0;1144.0;1156.0;1044.0;1508.0;1244.0;796.0;708.0;896.0;1508.0;1156.0;1056.0;696.0;612.0;612.0 2 57.0694:[C]([C])[C][C];79.0206:[C][C][C]=[C][C]=O;91.0535:[C](=[C])[C]=[C][C][C][C];95.0864:[C](=[C])[C]=[C][C][C][C];107.0502:[C]([C][C]=[C][C]=O)[C][C];111.0452:[C]([C][C]=[C]C(=O)[O])[C];117.0714:[C](=[C])C([C])=[C][C][C]([C])[C];123.0439:[C]([C])=C(C(=O)[O])[C]([C])[C];125.0601:[C]([C][C]=[C]C(=O)[O])[C][C];135.0786:[C]1[C][C]=C([C]=O)[C]([C])[C]1[C];141.0915:[C]1[C][C]=C(C(=O)[O])[C]([C])[C]1;157.121:[C]([C])[C]([C])C([C])([C])[C]C(=O)[O];159.0807:[C](=[C])C([C])=[C][C][C]([C])C(=[C])[C]=O;161.0962:[C](=[C])C([C])=[C][C][C]([C])C(=[C])[C]=O;179.1064:[C](=[C])C([C])=[C][C][C]([C])C(=[C])C(=O)[O];180.1092:[C]1[C][C]=C(C(=O)[O])C([C])([C][C])[C]1[C];181.1119:[C]1[C][C]=C(C(=O)[O])C([C])([C][C])[C]1[C];219.1372:[C](=[C])[C]=[C][C]C1([C])[C]([C])[C][C][C]=C1C(=O)[O] 234.161979944 CNP0250370 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H4O-H]+;91.0535:[C7H9-2H]+;95.0864:[C7H9+H]+H+;107.0502:[C7H8O-H]+;111.0452:[C6H7O2]+;117.0714:[C9H11-2H]+;123.0439:[C7H9O2-2H]+;125.0601:[C7H10O2-H]+;135.0786:[C9H11O]+;141.0915:[C8H10O2+2H]+H+;157.121:[C9H14O2+2H]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H12O]+H+;179.1064:[C11H14O2]+H+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA NHASXRPHDCXJBS 251.64464678700452 57.0694_99.9;79.0206_12.4;91.0535_48.6;95.0864_12.4;107.0502_15.4;111.0452_14.3;117.0714_12.4;123.0439_35.1;125.0601_15.4;135.0786_10.8;141.0915_11.3;157.121_10.8;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 18 35 957 957_CNP0250370 0.7891661731254844 0.7694221236407672 InChI=1S/C15H22O2/c1-3-4-5-6-7-8-9-10-11-12-15(17)13-14(2)16/h15,17H,3-8,13H2,1-2H3 348.0;696.0;348.0;696.0;696.0;808.0;696.0;696.0;348.0;796.0;837.0;937.0;696.0;908.0;708.0;796.0;448.0 2 57.0694:[C]([C])[C][C];79.0206:C(#[C])C#C[C][O];91.0535:[C]([C])[C]C#CC#[C];93.037:C([C])#CC#C[C][O];95.0482:C(#[C])[C][C]C([C])=O;95.0864:[C]([C])[C][C][C]C#[C];107.0502:[C]([C])C#CC#C[C][O];111.0452:C(#[C])[C]([C]C([C])=O)[O];117.0714:[C]([C])[C][C][C]C#CC#[C];123.0439:C([C])#C[C]([C]C([C])=O)[O];125.0601:C([C])#C[C]([C]C([C])=O)[O];135.0786:[C]([C])[C][C]C#CC#C[C][O];157.0608:[C]([C])[C]C#CC#C[C][C]C([C])=O;159.0807:[C]([C])[C]C#CC#C[C][C]C([C])=O;161.0962:[C]([C])[C][C][C][C]C#CC#C[C][O];179.1064:[C]([C])[C]C#CC#C[C]([C]C([C])=O)[O];219.1372:[C]([C])[C][C][C][C]C#CC#C[C]([C]C([C])=O)[O] 234.161979944 CNP0258816 C15H22O2 57.0694:[C4H9]+;79.0206:[C5H2O]+H+;91.0535:[C7H6]+H+;93.037:[C6H4O]+H+;95.0482:[C6H5O+H]+H+;95.0864:[C7H10]+H+;107.0502:[C7H6O]+H+;111.0452:[C6H7O2]+;117.0714:[C9H10-H]+;123.0439:[C7H7O2]+;125.0601:[C7H7O2+H]+H+;135.0786:[C9H10O]+H+;157.0608:[C11H11O-2H]+;159.0807:[C11H11O]+;161.0962:[C11H14O-H]+;179.1064:[C11H13O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA CWRGIPMXILDBMM 251.63815441616484 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;117.0714_12.4;123.0439_35.1;125.0601_15.4;135.0786_10.8;157.0608_11.1;159.0807_11.9;161.0962_26.2;179.1064_999.0;219.1372_35.1 17 35 957 957_CNP0258816 0.7793956884336919 0.7684959393485571 InChI=1S/C15H22O2/c1-10-5-4-6-11(2)9-14-13(8-7-10)12(3)15(16)17-14/h5,9,13-16H,3-4,6-8H2,1-2H3 1060.0;1156.0;348.0;1244.0;1156.0;1056.0;796.0;1156.0;796.0;1044.0;796.0;1404.0;1056.0;1060.0;1592.0;1520.0;1156.0;796.0;696.0;696.0 2 57.0694:[C]([C])[C][C];79.0206:C1(=[C])[C][C]O[C]1;91.0535:[C]([C][C]C([C])=[C])=[C];93.037:C1(=[C])[C]([C])[C]O[C]1;95.0482:C1(=[C])[C]([C])[C]O[C]1;95.0864:[C]([C][C])=C([C])[C][C];107.0502:[C]([C])[C]1C(=[C])[C]O[C]1;111.0452:C1(=[C])[C]([C])[C]O[C]1[O];123.0439:[C]=[C][C]1[C]C(=[C])[C]([O])O1;125.0601:[C]([C])[C]1C(=[C])[C]([O])O[C]1;125.0955:[C]([C])C([C])=[C][C]([C][C])[O];135.0786:C([C])([C])=[C][C]1[C]C(=[C])[C]O1;141.0915:[C]([C])[C]1C(=[C])[C]([O])O[C]1[C];157.121:[C]([C])C([C])=[C][C]([C][C])O[C][O];159.0807:[C]([C]C([C])=[C])[C]1C(=[C])[C]O[C]1[C];161.0962:[C]([C])C([C])=[C][C]1[C]([C])C(=[C])[C]O1;179.1064:[C]([C])C([C])=[C][C]1[C]([C])C(=[C])[C]([O])O1;180.1092:[C]([C])C([C])=[C][C]1[C]([C])C(=[C])[C]([O])O1;181.1119:[C]([C])C([C])=[C][C]1[C]([C])C(=[C])[C]([O])O1;219.1372:[C]=1[C][C]C([C])=[C][C]2[C]([C][C][C]1)C(=[C])[C]([O])O2 234.161979944 CNP0253771 C15H22O2 57.0694:[C4H7+H]+H+;79.0206:[C5H4O-H]+;91.0535:[C7H9-2H]+;93.037:[C6H6O-H]+;95.0482:[C6H6O]+H+;95.0864:[C7H12-H]+;107.0502:[C7H8O-H]+;111.0452:[C6H8O2-H]+;123.0439:[C7H7O2]+;125.0601:[C7H10O2-H]+;125.0955:[C8H12O]+H+;135.0786:[C9H10O]+H+;141.0915:[C8H11O2+H]+H+;157.121:[C9H14O2+2H]+H+;159.0807:[C11H13O-2H]+;161.0962:[C11H14O-H]+;179.1064:[C11H16O2-H]+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA XOQBPGQAAARDLU 251.33524746979555 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;157.121_10.8;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 20 35 957 957_CNP0253771 0.787940148293034 0.768263865359351 InChI=1S/C15H22O2/c1-10(2)11-4-5-15(3)8-13(17)6-12(9-16)14(15)7-11/h9,11,13,17H,1,4-8H2,2-3H3 1144.0;1520.0;348.0;1492.0;1392.0;796.0;1244.0;1392.0;1044.0;1144.0;1144.0;1044.0;1656.0;1856.0;1244.0;1044.0;696.0;696.0;696.0 2 57.0694:[C][C][C][C];79.0206:[C]([C][C][C])[C]=O;93.037:[C]([C]=O)=[C][C]([C])[C];95.0482:[C]([C]=O)=[C][C]([C])[C];95.0864:[C][C][C]([C])C(=[C])[C];107.0502:[C]=1[C][C]([C][C]([C])[C]1)[O];111.0452:C([C][C][O])([C]=O)=[C][C];123.0439:C=1([C][C]([C][C][C]1)[O])[C]=O;125.0601:C=1([C][C]([C][C][C]1)[O])[C]=O;125.0955:[C]=1[C][C]([C]C([C])([C])[C]1)[O];135.0786:[C]1[C][C][C]C(=[C][C]=O)[C]1[C];141.0915:[C]([C][C]([C][C]([C])[C])[O])[C]=O;157.121:[C]([C])[C]([C])[C][C]([C][C][C]=O)[O];159.0807:[C]1[C][C]([C]C(=[C][C]=O)[C]1[C])[C]=[C];161.0962:[C]1[C][C]([C]C(=[C][C]=O)[C]1[C])[C]=[C];179.1064:[C]1[C][C][C]C2=C([C][C]([C][C]12)[O])[C]=O;180.1092:[C]([C])C1([C])[C][C]([C]C([C]=O)=C1[C])[O];181.1119:[C]([C])C1([C])[C][C]([C]C([C]=O)=C1[C])[O];219.1372:[C]1[C][C]([C]C2=C([C][C]([C]C12[C])[O])[C]=O)[C]=[C] 234.161979944 CNP0248843 C15H22O2 57.0694:[C4H7+H]+H+;79.0206:[C5H5O-2H]+;93.037:[C6H6O-H]+;95.0482:[C6H6O]+H+;95.0864:[C7H12-H]+;107.0502:[C7H9O-2H]+;111.0452:[C6H7O2]+;123.0439:[C7H7O2]+;125.0601:[C7H7O2+H]+H+;125.0955:[C8H11O+H]+H+;135.0786:[C9H11O]+;141.0915:[C8H12O2]+H+;157.121:[C9H14O2+2H]+H+;159.0807:[C11H13O-2H]+;161.0962:[C11H13O]+;179.1064:[C11H14O2]+H+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA JLCOMVDBEFCUQQ 251.25934807915223 57.0694_99.9;79.0206_12.4;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;157.121_10.8;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 19 35 957 957_CNP0248843 0.7866993670482579 0.7681349044058011 InChI=1S/C15H22O2/c1-10(2)11-6-7-15(3)13(8-11)12(9-16)4-5-14(15)17/h9,11,14,17H,1,4-8H2,2-3H3 1144.0;1420.0;348.0;1592.0;1392.0;796.0;1244.0;1392.0;1044.0;1144.0;1144.0;1044.0;1592.0;1856.0;1244.0;1044.0;696.0;696.0;696.0 2 57.0694:[C][C][C][C];79.0206:[C]([C][C][C]=O)[C];93.037:[C][C]C([C]=O)=[C][C];95.0482:[C][C]C([C]=O)=[C][C];95.0864:[C][C][C]([C])C(=[C])[C];107.0502:[C]1[C][C]=[C][C]([C])[C]1[O];111.0452:[C]([C]C([C]=O)=[C])[C][O];123.0439:[C]1[C]C([C]=O)=[C][C][C]1[O];125.0601:[C]1[C]C([C]=O)=[C][C][C]1[O];125.0955:[C]1[C][C]=[C]C([C])([C])[C]1[O];135.0786:[C]1[C][C][C]C(=[C][C]=O)[C]1[C];141.0915:[C]([C]=O)=C([C])C([C])([C])[C][O];157.121:[C]([C][C][C]=O)[C]([C]([C])[C][C])[O];159.0807:[C]1[C][C]([C]C(=[C][C]=O)[C]1[C])[C]=[C];161.0962:[C]1[C][C]([C]C(=[C][C]=O)[C]1[C])[C]=[C];179.1064:[C]1[C]C([C]=O)=C2[C][C][C][C][C]2[C]1[O];180.1092:[C]1[C]C([C]=O)=C([C])C([C])([C][C])[C]1[O];181.1119:[C]1[C]C([C]=O)=C([C])C([C])([C][C])[C]1[O];219.1372:[C]1[C]C([C]=O)=C2[C][C]([C][C]C2([C])[C]1[O])[C]=[C] 234.161979944 CNP0193510 C15H22O2 57.0694:[C4H7+H]+H+;79.0206:[C5H4O-H]+;93.037:[C6H7O-2H]+;95.0482:[C6H7O]+;95.0864:[C7H12-H]+;107.0502:[C7H9O-2H]+;111.0452:[C6H7O2]+;123.0439:[C7H7O2]+;125.0601:[C7H7O2+H]+H+;125.0955:[C8H11O+H]+H+;135.0786:[C9H11O]+;141.0915:[C8H10O2+2H]+H+;157.121:[C9H14O2+2H]+H+;159.0807:[C11H13O-2H]+;161.0962:[C11H13O]+;179.1064:[C11H14O2]+H+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA PKXNULNZNJXNQF 251.21717162575172 57.0694_99.9;79.0206_12.4;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;157.121_10.8;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 19 35 957 957_CNP0193510 0.7874978691373576 0.7679483608039687 InChI=1S/C15H22O2/c1-10(2)13-5-4-11(3)15(13)8-6-12(7-9-15)14(16)17/h6,10,13H,3-5,7-9H2,1-2H3,(H,16,17) 696.0;1156.0;348.0;1244.0;1156.0;1056.0;1044.0;1056.0;796.0;1144.0;796.0;696.0;1256.0;1156.0;1056.0;696.0;696.0;696.0 2 57.0694:[C]([C])([C])[C];79.0206:[C][C]C(=[C])[C]=O;91.0535:[C]1[C]C(=[C])[C]([C])[C]1;93.037:[C][C]=C([C][C])[C]=O;95.0482:[C][C]=C([C][C])[C]=O;95.0864:[C]([C][C]=[C])[C][C][C];107.0502:[C]1[C]=C([C][C][C]1)[C]=O;111.0452:[C][C]=C([C][C])C(=O)[O];117.0714:[C]1[C]=[C][C][C][C]1C(=[C])[C];123.0439:[C]1[C]=C([C][C][C]1)C(=O)[O];125.0601:[C]1[C]=C([C][C][C]1)C(=O)[O];135.0786:[C]1[C]=C([C][C][C]1[C]=[C])[C]=O;159.0807:[C][C]C(=[C])[C]1[C][C]=C([C][C]1)[C]=O;161.0962:[C][C]C(=[C])[C]1[C][C]=C([C][C]1)[C]=O;179.1064:[C][C]C(=[C])[C]1[C][C]=C([C][C]1)C(=O)[O];180.1092:[C]1[C]=C([C][C][C]1[C][C]([C])[C])C(=O)[O];181.1119:[C]1[C]=C([C][C][C]1[C][C]([C])[C])C(=O)[O];219.1372:[C]1[C]C(=[C])C2([C][C]=C([C][C]2)C(=O)[O])[C]1[C][C] 234.161979944 CNP0131075 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H4O-H]+;91.0535:[C7H9-2H]+;93.037:[C6H6O-H]+;95.0482:[C6H6O]+H+;95.0864:[C7H11]+;107.0502:[C7H6O]+H+;111.0452:[C6H8O2-H]+;117.0714:[C9H10-H]+;123.0439:[C7H8O2-H]+;125.0601:[C7H8O2]+H+;135.0786:[C9H8O+2H]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H12O]+H+;179.1064:[C11H14O2]+H+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA ZJXJQRXAMSBPTJ 251.1561628683467 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;117.0714_12.4;123.0439_35.1;125.0601_15.4;135.0786_10.8;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 18 35 957 957_CNP0131075 0.7911076555649338 0.7672489428934951 InChI=1S/C15H22O2/c1-10(9-16)12-7-14(17)13-6-4-5-11(2)15(13,3)8-12/h6,11-12,16H,1,4-5,7-9H2,2-3H3 696.0;1244.0;348.0;1244.0;1156.0;1044.0;1144.0;1156.0;796.0;1408.0;796.0;1392.0;796.0;1856.0;1144.0;796.0;696.0;796.0;1144.0 2 57.0694:[C]([C])[C][C];79.0206:[C](=[C])[C][C][C]=O;91.0535:[C]1[C][C]=[C][C]([C])[C]1;93.037:C(=[C])([C])[C][C][C]=O;95.0482:[C](=[C])[C]([C][C]=O)[C];95.0864:[C]1[C][C]=[C][C]([C])[C]1;107.0502:C(=[C])([C])[C]([C][C]=O)[C];111.0452:C(=[C])([C][O])[C][C][C]=O;123.0439:C(=[C])([C][O])[C][C]C([C])=O;125.0601:C(=[C])([C][O])[C]([C][C]=O)[C];125.0955:C(=[C])([C][O])[C]([C])[C][C][C];135.0786:[C]1[C][C]=C([C]=O)[C]([C])[C]1[C];141.0915:C(=[C])([C][O])[C]([C]C([C])=O)[C];159.0807:[C]([C])=C1C([C][C]([C][C]1[C])[C]=[C])=O;161.0962:[C]1[C][C]=C2C([C][C][C]C2([C])[C]1)=O;179.1064:C(=[C])([C][O])[C]1[C]C(C(=[C])[C]([C])[C]1)=O;180.1092:C(=[C])([C][O])[C]1[C]C(C(=[C])[C]([C])[C]1)=O;181.1119:[C][C][C]=[C]C([C][C]([C])C(=[C])[C][O])=O;219.1372:[C]1[C][C]=C2C([C][C]([C]C2([C])[C]1)C(=[C])[C][O])=O 234.161979944 CNP0364617 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H5O-2H]+;91.0535:[C7H9-2H]+;93.037:[C6H6O-H]+;95.0482:[C6H7O]+;95.0864:[C7H9+H]+H+;107.0502:[C7H8O-H]+;111.0452:[C6H8O2-H]+;123.0439:[C7H8O2-H]+;125.0601:[C7H10O2-H]+;125.0955:[C8H13O]+;135.0786:[C9H12O-H]+;141.0915:[C8H10O2+2H]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H14O-H]+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA FPGPQYSZUYXEAO 250.9274194689181 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 19 35 957 957_CNP0364617 0.7826561123091793 0.7666299597579677 InChI=1S/C15H22O2/c1-10-3-6-14-12(9-10)5-4-11(2)13(14)7-8-15(16)17/h4-5,9-11,13-14H,3,6-8H2,1-2H3,(H,16,17) 696.0;348.0;1408.0;1156.0;696.0;1520.0;1408.0;1244.0;1244.0;1044.0;1256.0;696.0;1492.0;1156.0;1056.0;696.0;696.0;696.0 2 57.0694:[C][C][C][C];91.0535:[C]1[C][C][C]=C([C])[C]1;95.0482:[C]([C][C][C][C])[C]=O;95.0864:[C]1[C][C]([C])[C]=[C][C]1;107.0502:[C]([C][C][C]([C])[C])[C]=O;111.0452:[C]([C][C][C][C])C(=O)[O];117.0714:[C]1=[C][C]([C])[C]([C])[C]C1=[C];123.0439:[C]=[C][C][C][C][C]C(=O)[O];125.0601:[C]=[C][C][C][C][C]C(=O)[O];125.0955:[C]=[C][C]([C])[C][C][C][C]=O;141.0915:[C]=[C][C]([C])[C][C][C]C(=O)[O];157.121:[C]([C])[C][C]([C][C]C(=O)[O])[C][C];159.0807:[C]1=[C][C]([C])[C]([C][C][C]=O)[C]C1=[C];161.0962:[C]1=[C][C]([C])[C]([C][C][C]=O)[C]C1=[C];179.1064:[C]1=[C][C]([C])[C]([C][C]C(=O)[O])[C]C1=[C];180.1092:[C]1[C][C]([C])[C]=[C][C]1[C][C][C]C(=O)[O];181.1119:[C]1[C][C]([C])[C]=[C][C]1[C][C][C]C(=O)[O];219.1372:[C]1=[C][C]([C])[C]([C][C]C(=O)[O])[C]2[C][C][C][C]=C12 234.161979944 CNP0274342 C15H22O2 57.0694:[C4H8]+H+;91.0535:[C7H8-H]+;95.0482:[C6H8O-H]+;95.0864:[C7H10]+H+;107.0502:[C7H9O-2H]+;111.0452:[C6H8O2-H]+;117.0714:[C9H11-2H]+;123.0439:[C7H9O2-2H]+;125.0601:[C7H9O2]+;125.0955:[C8H10O+2H]+H+;141.0915:[C8H12O2]+H+;157.121:[C9H15O2+H]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H12O]+H+;179.1064:[C11H14O2]+H+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA AZUBMNMSJJDMQQ 250.72498212139052 57.0694_99.9;91.0535_48.6;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;117.0714_12.4;123.0439_35.1;125.0601_15.4;125.0955_19.4;141.0915_11.3;157.121_10.8;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 18 35 957 957_CNP0274342 0.7814968846191414 0.7662305185888422 InChI=1S/C15H22O2/c1-9-11-7-14(2,3)8-12(15(4,5)17)10(11)6-13(9)16/h6,8-9,11,17H,7H2,1-5H3 696.0;1044.0;348.0;1539.0;796.0;696.0;1639.0;796.0;1244.0;1408.0;1308.0;796.0;1044.0;796.0;696.0;696.0;796.0;1060.0 2 57.0694:[C]([C])([C])[C];79.0206:[C]1=[C]C([C][C]1)=O;91.0535:[C]1([C])[C]([C])[C]=[C][C]1;93.037:[C]1([C])[C][C]=[C]C1=O;95.0482:[C]1([C])[C][C]=[C]C1=O;95.0864:[C]1([C])[C]([C])[C]=[C][C]1;107.0502:[C]1([C])[C]([C])[C]=[C]C1=O;117.0714:C1(=[C])[C][C]C([C])([C])[C]=[C]1;123.0439:[C](=[C][C]=O)[C]C([C])([C])[O];125.0601:[C](=[C][C]=O)[C]C([C])([C])[O];125.0955:[C](=[C][C]([C])[C])C([C])([C])[O];135.0786:[C]1=[C]C([C][C]1[C][C]([C])[C])=O;159.0807:C12=[C]C([C][C]2[C]C([C])([C])[C]=[C]1)=O;161.0962:C12=[C]C([C][C]2[C]C([C])([C])[C]=[C]1)=O;179.1064:[C]1([C])[C]C(=[C]C1=O)C(=[C])C([C])([C])[O];180.1092:[C]1([C])[C]C(=[C]C1=O)C(=[C])C([C])([C])[O];181.1119:[C]1([C])[C]([C])C(=[C]C1=O)[C]C([C])([C])[O];219.1372:C12=[C]C([C][C]2[C]C([C])([C])[C]=C1C([C])([C])[O])=O 234.161979944 CNP0072274 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H3O]+;91.0535:[C7H8-H]+;93.037:[C6H6O-H]+;95.0482:[C6H6O]+H+;95.0864:[C7H8+2H]+H+;107.0502:[C7H8O-H]+;117.0714:[C9H11-2H]+;123.0439:[C7H8O2-H]+;125.0601:[C7H8O2]+H+;125.0955:[C8H14O-H]+;135.0786:[C9H11O]+;159.0807:[C11H12O-H]+;161.0962:[C11H12O]+H+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA INMINHZDFXCZEL 250.59434558845467 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;117.0714_12.4;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 18 35 957 957_CNP0072274 0.7871827754502262 0.7654756268983326 InChI=1S/C15H22O2/c1-9-13(17)11-7-14(2,3)6-10(11)12(8-16)15(9)4-5-15/h11,13,16-17H,1,4-8H2,2-3H3 696.0;1856.0;348.0;1320.0;1772.0;796.0;960.0;1408.0;1656.0;1256.0;1492.0;1392.0;960.0;1244.0;1060.0;1156.0;1044.0;696.0;796.0;1144.0 2 57.0694:[C]([C])([C])[C];79.0206:[C](=[C])[C]([C][C])[O];91.0535:[C]1[C]C1([C]=[C])[C][C];93.037:[C]1[C]C1([C])[C][C][O];95.0482:[C]1[C][C]1C(=[C])[C][O];95.0864:[C]1[C]C([C])([C])[C][C]1;107.0502:[C]1[C]C1(C(=[C])[C][O])[C];111.0452:C(=[C])([C][O])[C][C][C][O];117.0714:C1([C]C([C])([C])[C][C]1)=[C][C];123.0439:[C](=[C])[C]([C][C]=[C][C][O])[O];125.0601:[C](=[C])[C]([C][C]=[C][C][O])[O];125.0955:[C]1[C]C([C])([C])[C][C]1[C][O];135.0786:C1([C]C([C])([C])[C][C]1[C][O])=[C];141.0915:[C]1[C]C1(C(=[C])[C][O])[C][C][O];159.0807:[C]1[C]C12C(=[C])[C]([C]([C])[C]=C2[C])[O];161.0962:[C]1[C]C12C(=[C])[C]([C]([C])C([C])=[C]2)[O];179.1064:[C]1[C]C12C(=[C])[C]([C]([C])[C]=C2[C][O])[O];180.1092:[C]1[C]C12C(=[C])[C]([C]([C])[C]=C2[C][O])[O];181.1119:[C](=[C])[C]([C]1[C][C]([C])[C]C1=[C][C][O])[O];219.1372:[C]1[C]C12C(=[C])[C]([C]3[C][C]([C])[C]C3=C2[C][O])[O] 234.161979944 CNP0180099 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H5O-2H]+;91.0535:[C7H7]+;93.037:[C6H7O-2H]+;95.0482:[C6H8O-H]+;95.0864:[C7H11]+;107.0502:[C7H8O-H]+;111.0452:[C6H7O2]+;117.0714:[C9H11-2H]+;123.0439:[C7H8O2-H]+;125.0601:[C7H8O2]+H+;125.0955:[C8H13O]+;135.0786:[C9H13O-2H]+;141.0915:[C8H11O2+H]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H13O]+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA JHBDUVWVSRZMOV 250.34745958667835 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;117.0714_12.4;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 20 35 957 957_CNP0180099 0.7744483777004241 0.7652935741537069 InChI=1S/C15H22O2/c1-10(2)13-8-7-11(3)5-4-6-12-9-14(13)17-15(12)16/h5,9-10,13-14H,4,6-8H2,1-3H3 696.0;1516.0;348.0;1592.0;1516.0;1416.0;796.0;1680.0;696.0;960.0;1060.0;1404.0;1404.0;1392.0;1856.0;1256.0;696.0;696.0;696.0 2 57.0694:[C]([C])([C])[C];79.0206:C([C])(=[C][C])[C]=O;91.0535:[C]([C][C][C]=[C])=[C][C];93.037:[C]([C])C(=[C][C])[C]=O;95.0482:[C]([C])C(=[C][C])[C]=O;95.0864:[C]([C][C])=C([C])[C][C];107.0502:[C][C][C]C(=[C][C])[C]=O;111.0452:[C]([C])C1=[C][C]OC1=O;123.0439:[C][C][C]C1=[C][C]OC1=O;125.0601:[C][C][C]C1=[C][C]OC1=O;125.0955:[C]([C])([C])[C][C]([C]=[C][C])[O];135.0786:[C]([C][C]C(=[C])[C]=O)=C([C])[C];141.0915:[C]([C])[C]([C]([C])[C])[C]O[C]=O;157.121:[C]([C])[C]([C]([C])[C])[C]([C])O[C]=O;161.0962:[C]=1[C][C][C]=[C][C]([C][C][C]C1[C])[O];179.1064:[C]([C][C]C1=[C][C]OC1=O)=C([C])[C][C];180.1092:[C]([C])C1=[C][C]([C]([C])[C]([C])[C])OC1=O;181.1119:[C]([C])C1=[C][C]([C]([C])[C]([C])[C])OC1=O;219.1372:[C]=1[C][C]C2=[C][C]([C]([C][C]C1[C])[C][C])OC2=O 234.161979944 CNP0167947 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H4O-H]+;91.0535:[C7H9-2H]+;93.037:[C6H6O-H]+;95.0482:[C6H6O]+H+;95.0864:[C7H12-H]+;107.0502:[C7H7O]+;111.0452:[C6H6O2]+H+;123.0439:[C7H7O2]+;125.0601:[C7H7O2+H]+H+;125.0955:[C8H12O]+H+;135.0786:[C9H11O]+;141.0915:[C8H13O2]+;157.121:[C9H14O2+2H]+H+;161.0962:[C11H15O-2H]+;179.1064:[C11H14O2]+H+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA YITCHUNKOAYVSD 250.2879195562368 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;157.121_10.8;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 19 35 957 957_CNP0167947 0.8025292361586686 0.7651395765988231 InChI=1S/C15H22O2/c1-14(2)4-5-15(3)7-9-6-11(17)10(8-16)12(9)13(14)15/h9,13,16H,4-8H2,1-3H3 696.0;1044.0;348.0;1856.0;1044.0;1144.0;1044.0;1056.0;696.0;796.0;696.0;1392.0;1144.0;1756.0;1156.0;1044.0;696.0;796.0;1392.0 2 57.0694:[C]([C])([C])[C];79.0206:[C]1[C]C([C]=[C]1)=O;91.0535:[C]1([C])[C][C]([C])[C][C]1;93.037:[C]1([C]C([C]=[C]1)=O)[C];95.0482:[C]1([C]C([C]=[C]1)=O)[C];95.0864:[C]1[C][C]([C])[C][C]1[C];107.0502:[C]1([C]C(C([C])=[C]1)=O)[C];111.0452:[C]1[C]C(C([C][O])=[C]1)=O;123.0439:[C]1([C]C(C([C][O])=[C]1)=O)[C];125.0601:[C]1([C]C(C([C][O])=[C]1)=O)[C];125.0955:[C]([C][O])=[C][C]C([C])([C])[C];135.0786:[C]12[C]C([C]=C1[C][C]([C])[C]2)=O;141.0915:[C]([C]C([C][C][O])=O)[C][C][C];159.0807:[C]12[C]C(C([C])=C1[C]C([C])([C])[C]2)=O;161.0962:[C]([C])C1([C])[C][C]2[C]C([C]=C2[C]1)=O;179.1064:[C]12[C]C(C([C][O])=C1[C]C([C])([C])[C]2)=O;180.1092:[C]12[C]C(C([C][O])=C1[C]C([C])([C])[C]2)=O;181.1119:[C][C]C([C])([C])[C][C]=C([C][O])C([C])=O;219.1372:[C]1[C][C]([C])[C]2C=3[C]([C]C(C3[C][O])=O)[C]C12[C] 234.161979944 CNP0304589 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H2O]+H+;91.0535:[C7H9-2H]+;93.037:[C6H5O]+;95.0482:[C6H5O+H]+H+;95.0864:[C7H11]+;107.0502:[C7H6O]+H+;111.0452:[C6H6O2]+H+;123.0439:[C7H8O2-H]+;125.0601:[C7H8O2]+H+;125.0955:[C8H12O]+H+;135.0786:[C9H9O+H]+H+;141.0915:[C8H11O2+H]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H13O]+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA NTWAILWJIBFQKE 250.2375549263348 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 19 35 957 957_CNP0304589 0.78082101607103 0.7644101864602086 InChI=1S/C15H22O2/c1-9(2)14-11-7-10(3)5-6-12(11)15(4,17)8-13(14)16/h7,11-12,17H,5-6,8H2,1-4H3 1060.0;1244.0;348.0;1856.0;1592.0;796.0;696.0;1492.0;1492.0;1244.0;1044.0;1044.0;1244.0;696.0;1856.0;1244.0;1044.0;796.0;696.0;696.0 2 57.0694:[C][C][C][C];79.0206:[C]([C])=[C]C([C])=O;91.0535:C([C])([C])=[C][C]([C])[C];93.037:C([C])([C])=C([C])[C]=O;95.0482:C([C])([C])=[C]C([C])=O;95.0864:[C]1[C]C([C])=[C][C][C]1;107.0502:C([C])([C])=C([C][C])[C]=O;111.0452:[C]([C])C([C])([C][C]=O)[O];123.0439:[C]([C])=[C]C([C][C]([C])[O])=O;125.0601:[C]([C])=[C]C([C][C]([C])[O])=O;125.0955:[C]([C]C([C])=[C])[C][C]([C])[O];135.0786:[C]1[C][C]=[C][C][C]1C([C])([C])[O];141.0915:C([C])([C])=[C]C([C][C]([C])[O])=O;157.121:[C]([C][C][C])[C]C([C])([C][C]=O)[O];159.0807:[C]1[C]C([C])=[C][C]([C]1)C(=[C][C])[C]=O;161.0962:[C]1[C]C([C])=[C][C]([C]1)C(=[C][C])[C]=O;179.1064:C([C])([C])=C1[C][C]([C])C([C])([C]C1=O)[O];180.1092:C([C])([C])=C1[C][C]([C])C([C])([C]C1=O)[O];181.1119:C([C])([C])=C1[C][C]([C])C([C])([C]C1=O)[O];219.1372:[C]1[C]C([C])=[C][C]2[C]1C([C])([C]C(C2=[C][C])=O)[O] 234.161979944 CNP0191367 C15H22O2 57.0694:[C4H7+H]+H+;79.0206:[C5H5O-2H]+;91.0535:[C7H9-2H]+;93.037:[C6H7O-2H]+;95.0482:[C6H8O-H]+;95.0864:[C7H10]+H+;107.0502:[C7H8O-H]+;111.0452:[C6H8O2-H]+;123.0439:[C7H9O2-2H]+;125.0601:[C7H9O2]+;125.0955:[C8H13O]+;135.0786:[C9H13O-2H]+;141.0915:[C8H12O2]+H+;157.121:[C9H14O2+2H]+H+;159.0807:[C11H13O-2H]+;161.0962:[C11H13O]+;179.1064:[C11H16O2-H]+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA UIBWDVKGBMMWPM 249.9990091623245 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;157.121_10.8;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 20 35 957 957_CNP0191367 0.7827089809618745 0.7642972122116083 InChI=1S/C15H22O2/c1-10-6-5-7-11-8-13(16)12(14(2,3)17)9-15(10,11)4/h8-10,17H,5-7H2,1-4H3 696.0;1520.0;348.0;1856.0;1156.0;1044.0;1308.0;1144.0;796.0;1756.0;960.0;1592.0;1044.0;1756.0;796.0;696.0;696.0;796.0;1144.0 2 57.0694:[C]([C])[C][C];79.0206:[C]([C][C]([C])[C])=O;91.0535:[C]([C])C([C])([C])[C]=[C];93.037:C(=[C])([C]=O)[C]([C])[C];95.0482:[C][C][C][C]=[C][C]=O;95.0864:[C]1[C][C][C][C]([C])[C]1;107.0502:[C]1=[C]C([C]=[C][C]1[C])=O;111.0452:C(=[C])([C]=O)C([C])([C])[O];123.0439:[C]=[C]C([C]C([C])([C])[O])=O;125.0601:C(=[C])(C([C])=O)C([C])([C])[O];125.0955:[C]([C])([C])[C]([C])[C]=[C][C]=O;135.0786:[C]1[C][C]C(=[C][C]=O)[C]([C])[C]1;141.0915:C(=[C][C][C])([C]=O)C([C])([C])[O];159.0807:[C]1[C][C]C2=[C]C([C]=[C]C2([C])[C]1)=O;161.0962:[C]1[C][C]C2=[C]C([C]=[C]C2([C])[C]1)=O;179.1064:C1([C])=[C]C(C(=[C][C]1[C])C([C])([C])[O])=O;180.1092:C1([C])=[C]C(C(=[C][C]1[C])C([C])([C])[O])=O;181.1119:[C][C][C][C]=[C]C(C(=[C])C([C])([C])[O])=O;219.1372:[C]1[C][C]C2=[C]C(C(=[C]C2([C])[C]1)C([C])([C])[O])=O 234.161979944 CNP0250042 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H5O-2H]+;91.0535:[C7H9-2H]+;93.037:[C6H6O-H]+;95.0482:[C6H7O]+;95.0864:[C7H10]+H+;107.0502:[C7H5O+H]+H+;111.0452:[C6H8O2-H]+;123.0439:[C7H8O2-H]+;125.0601:[C7H9O2]+;125.0955:[C8H10O+2H]+H+;135.0786:[C9H11O]+;141.0915:[C8H11O2+H]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H12O]+H+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA WXPKUEOZWGDJJE 249.9620611327048 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 19 35 957 957_CNP0250042 0.7783298942303416 0.7642957333152274 InChI=1S/C15H22O2/c1-9(2)11-5-4-10(3)12-6-7-13(15(16)17)14(12)8-11/h6-7,9-11,14H,4-5,8H2,1-3H3,(H,16,17) 696.0;348.0;1044.0;1256.0;1639.0;1244.0;1256.0;1656.0;1144.0;696.0;1492.0;1256.0;1656.0;1856.0;1156.0;1056.0;696.0;796.0;1044.0 2 57.0694:[C]([C])([C])[C];91.0535:[C]=1[C]=C([C][C])[C][C]1;93.037:[C]=1[C]=[C][C]C1[C]=O;95.0482:[C]=1[C]=[C][C]C1[C][O];95.0864:[C]([C][C][C])[C][C][C];107.0502:[C]=1[C]=[C][C]([C])C1[C]=O;111.0452:[C]([C])=C([C][C])C([O])=O;117.0714:[C]=1[C]=C([C]([C])[C])[C]([C])[C]1;123.0439:[C]=1[C]=[C][C]([C])C1C([O])=O;125.0601:[C]([C]=[C][C][C])=[C]C([O])=O;135.0786:[C]=1[C]=C([C]([C])[C])[C]C1[C]=O;141.0915:[C]([C])([C])[C][C][C][C]C([O])=O;157.121:[C]([C])([C])[C]([C])[C][C][C]C([O])=O;159.0807:[C][C][C]([C])C1=[C][C]=C([C]1[C])[C]=O;161.0962:[C][C][C]([C])C1=[C][C]=C([C]1[C])[C]=O;179.1064:[C][C][C]([C])C1=[C][C]=C([C]1[C])C([O])=O;180.1092:[C][C][C]([C])C1=[C][C]=C([C]1[C])C([O])=O;181.1119:[C]([C])[C]([C][C]C(=[C])C([O])=O)[C]([C])[C];219.1372:[C]1[C][C]([C])C2=[C][C]=C([C]2[C][C]1[C][C])C([O])=O 234.161979944 CNP0155966 C15H22O2 57.0694:[C4H8]+H+;91.0535:[C7H6]+H+;93.037:[C6H2O+2H]+H+;95.0482:[C6H4O+2H]+H+;95.0864:[C7H13-2H]+;107.0502:[C7H4O+2H]+H+;111.0452:[C6H6O2]+H+;117.0714:[C9H10-H]+;123.0439:[C7H6O2]+H+;125.0601:[C7H7O2+H]+H+;135.0786:[C9H8O+2H]+H+;141.0915:[C8H12O2]+H+;157.121:[C9H14O2+2H]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H12O]+H+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H17O2]+;219.1372:[C14H19O2]+ UHFFFAOYSA IHNAAHBUSNYLDV 249.9615774622404 57.0694_99.9;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;117.0714_12.4;123.0439_35.1;125.0601_15.4;135.0786_10.8;141.0915_11.3;157.121_10.8;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 19 35 957 957_CNP0155966 0.7813519446425474 0.7639943956646681 InChI=1S/C15H22O2/c1-11-5-4-6-12(2)9-15(17)14(8-7-11)13(3)10-16/h6-7,16H,4-5,8-10H2,1-3H3 1060.0;1144.0;348.0;1144.0;1144.0;796.0;960.0;1156.0;796.0;1408.0;796.0;696.0;1044.0;1060.0;1160.0;960.0;796.0;696.0;696.0 2 57.0694:[C]([C])[C][C];79.0206:[C]([C])=C([C])[C]=O;91.0535:[C]([C]=[C][C])[C]=[C][C];93.037:[C]([C])=C([C])C([C])=O;95.0482:[C]([C])=C([C])[C][C]=O;95.0864:[C]([C][C]=[C][C])[C][C];107.0502:C([C])([C])=C([C])C([C])=O;111.0452:C([C])([C][O])=C([C])[C]=O;123.0439:[C][C]C([C]=C([C])[C][O])=O;125.0601:C([C])([C][O])=C([C])C([C])=O;125.0955:[C]([C]=[C][C])[C]=C([C])[C][O];135.0786:[C]([C])=C([C])[C]C([C]=[C][C])=O;141.0915:[C]([C])C(=C([C])[C][O])C([C])=O;159.0807:[C]1[C][C]=C([C])[C]C([C][C][C]=[C]1)=O;161.0962:[C]1[C][C]=C([C])[C]C([C][C][C]=[C]1)=O;179.1064:[C]([C])=C([C])[C]C(C([C])=C([C])[C][O])=O;180.1092:[C]([C])=C([C])[C]C(C([C])=C([C])[C][O])=O;181.1119:[C]([C])=C([C])[C]C(C([C])=C([C])[C][O])=O;219.1372:[C]1[C][C]=C([C])[C]C(C([C][C]=[C]1)=C([C])[C][O])=O 234.161979944 CNP0215323 C15H22O2 57.0694:[C4H7+H]+H+;79.0206:[C5H4O-H]+;91.0535:[C7H8-H]+;93.037:[C6H6O-H]+;95.0482:[C6H8O-H]+;95.0864:[C7H11]+;107.0502:[C7H8O-H]+;111.0452:[C6H8O2-H]+;123.0439:[C7H8O2-H]+;125.0601:[C7H10O2-H]+;125.0955:[C8H12O]+H+;135.0786:[C9H10O]+H+;141.0915:[C8H11O2+H]+H+;159.0807:[C11H13O-2H]+;161.0962:[C11H13O]+;179.1064:[C11H16O2-H]+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA OYONKNQJEXRUQZ 249.86302551277987 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 19 35 957 957_CNP0215323 0.7765983677003621 0.7638678624207689 InChI=1S/C15H22O2/c1-9-4-6-12(8-11(3)15(16)17)14-10(2)5-7-13(9)14/h5,8-9,12-14H,4,6-7H2,1-3H3,(H,16,17) 696.0;1156.0;348.0;1244.0;1156.0;1056.0;1044.0;1156.0;796.0;1592.0;796.0;1156.0;1144.0;1156.0;1056.0;696.0;696.0;696.0 2 57.0694:[C][C][C][C];79.0206:C([C])(=[C][C])[C]=O;91.0535:[C]1[C]=C([C])[C][C]1[C];93.037:C([C])(=[C][C][C])[C]=O;95.0482:C([C])(=[C][C][C])[C]=O;95.0864:[C]1[C][C]([C])[C][C][C]1;107.0502:[C]([C])[C][C]=C([C])[C]=O;111.0452:C([C])(=[C][C][C])C(=O)[O];123.0439:C([C])(=[C][C]([C])[C])C(=O)[O];125.0601:[C]([C])[C][C]=C([C])C(=O)[O];135.0786:[C]([C][C][C])[C][C]=C([C])[C]=O;141.0915:[C]([C][C])[C][C]=C([C])C(=O)[O];159.0807:[C]1[C]=C([C])[C]([C][C]=C([C])[C]=O)[C]1;161.0962:[C]1[C]=C([C])[C]([C][C]=C([C])[C]=O)[C]1;179.1064:[C]1[C]=C([C])[C]([C][C]=C([C])C(=O)[O])[C]1;180.1092:[C]1[C][C]([C])[C][C][C]1[C]=C([C])C(=O)[O];181.1119:[C]1[C][C]([C])[C][C][C]1[C]=C([C])C(=O)[O];219.1372:[C]1[C][C][C]2[C][C]=C([C])[C]2[C]1[C]=C([C])C(=O)[O] 234.161979944 CNP0222261 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H4O-H]+;91.0535:[C7H9-2H]+;93.037:[C6H6O-H]+;95.0482:[C6H6O]+H+;95.0864:[C7H11]+;107.0502:[C7H8O-H]+;111.0452:[C6H8O2-H]+;123.0439:[C7H9O2-2H]+;125.0601:[C7H10O2-H]+;135.0786:[C9H12O-H]+;141.0915:[C8H11O2+H]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H12O]+H+;179.1064:[C11H14O2]+H+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA FUHPCDQQVWLRRY 249.82164303755752 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 18 35 957 957_CNP0222261 0.7782004043450222 0.762301443943275 InChI=1S/C15H22O2/c1-10(2)12-4-5-15(8-12)11(3)6-14(17)7-13(15)9-16/h7,9,11-12,14,17H,1,4-6,8H2,2-3H3 1144.0;1156.0;348.0;1244.0;1492.0;1244.0;796.0;1156.0;1044.0;1044.0;796.0;1144.0;1056.0;1592.0;796.0;696.0;696.0;696.0 2 57.0694:[C][C][C][C];79.0206:[C](=[C][C][C])[C]=O;91.0535:[C]1[C][C]([C][C]1)[C]=[C];93.037:C(=[C])([C]=O)[C]([C])[C];95.0482:[C]([C])[C][C]([C]=[C])[O];95.0864:[C][C][C]([C])C(=[C])[C];107.0502:[C]([C])[C][C][C]=[C][C]=O;111.0452:[C][C][C]([C]=[C][C]=O)[O];123.0439:[C]1[C][C]([C]=C([C]=O)[C]1)[O];125.0601:[C]([C])[C][C]([C]=[C][C]=O)[O];125.0955:[C]1([C])[C][C]([C]=[C][C]1[C])[O];135.0786:[C]1([C])[C][C][C]=C([C]=O)[C]1[C];141.0915:[C]([C])[C]([C])C(=[C][C][O])[C]=O;161.0962:[C]1[C][C]([C][C]1C(=[C])[C]=O)C(=[C])[C];179.1064:[C]1[C][C][C]C12[C][C][C]([C]=C2[C]=O)[O];180.1092:[C]([C])C1([C])[C]([C])[C][C]([C]=C1[C]=O)[O];181.1119:[C]([C])C1([C])[C]([C])[C][C]([C]=C1[C]=O)[O];219.1372:[C]1[C][C]([C]C12[C]([C])[C][C]([C]=C2[C]=O)[O])[C]=[C] 234.161979944 CNP0211106 C15H22O2 57.0694:[C4H7+H]+H+;79.0206:[C5H4O-H]+;91.0535:[C7H9-2H]+;93.037:[C6H6O-H]+;95.0482:[C6H9O-2H]+;95.0864:[C7H12-H]+;107.0502:[C7H8O-H]+;111.0452:[C6H7O2]+;123.0439:[C7H7O2]+;125.0601:[C7H10O2-H]+;125.0955:[C8H11O+H]+H+;135.0786:[C9H10O]+H+;141.0915:[C8H10O2+2H]+H+;161.0962:[C11H14O-H]+;179.1064:[C11H14O2]+H+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA DQVQLOWWWCINKG 249.3093486251552 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 18 35 957 957_CNP0211106 0.7826764656229152 0.7622966450887186 InChI=1S/C15H22O2/c1-9(2)11-7-14(17)12-5-6-13(16)10(3)15(12,4)8-11/h5,10-11,13,16H,1,6-8H2,2-4H3 1256.0;1244.0;348.0;1244.0;796.0;1392.0;1244.0;1392.0;1592.0;1392.0;696.0;1044.0;1492.0;1244.0;796.0;696.0;696.0;696.0 2 57.0694:[C]([C])[C][C];79.0206:[C](=[C])[C][C][C]=O;93.037:[C](=[C])[C]([C][C]=O)[C];95.0482:C(=[C])([C])[C][C][C]=O;95.0864:C(=[C])([C])[C][C][C][C];107.0502:[C]1[C]=[C][C]([C])[C][C]1[O];111.0452:[C]([C]=[C]C([C])=O)[C][O];123.0439:[C]([C]=[C][C]=O)[C]([C][C])[O];125.0601:[C]([C]=[C][C]=O)[C]([C][C])[O];125.0955:[C]1[C]=[C][C]([C])[C]([C])[C]1[O];135.0786:[C][C]=C1C([C][C][C][C]1[C])=O;141.0915:[C]([C]=[C]C([C])=O)[C]([C][C])[O];159.0807:[C][C]=C1C([C][C]([C][C]1[C])[C]=[C])=O;161.0962:C(=[C])([C])[C]1[C]C(C(=[C])[C]([C])[C]1)=O;179.1064:[C]1[C]=C2C([C][C][C]C2([C])[C][C]1[O])=O;180.1092:[C]1[C]=C(C([C])=O)C([C])([C])[C]([C])[C]1[O];181.1119:[C]1[C]=C(C([C])=O)C([C])([C])[C]([C])[C]1[O];219.1372:[C]1[C]=C2C([C][C]([C]C2([C])[C]([C])[C]1[O])[C]=[C])=O 234.161979944 CNP0159192 C15H22O2 57.0694:[C4H6+2H]+H+;79.0206:[C5H5O-2H]+;93.037:[C6H7O-2H]+;95.0482:[C6H8O-H]+;95.0864:[C7H11]+;107.0502:[C7H9O-2H]+;111.0452:[C6H7O2]+;123.0439:[C7H9O2-2H]+;125.0601:[C7H9O2]+;125.0955:[C8H12O]+H+;135.0786:[C9H11O]+;141.0915:[C8H11O2+H]+H+;159.0807:[C11H13O-2H]+;161.0962:[C11H14O-H]+;179.1064:[C11H14O2]+H+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA ADFOBJKOWRHSOK 249.30777916819935 57.0694_99.9;79.0206_12.4;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 18 35 957 957_CNP0159192 0.782251447515507 0.7621370519439401 InChI=1S/C15H22O2/c1-11(12-4-5-15(2,3)7-12)6-13-9-17-10-14(13)8-16/h4,9-11,16H,5-8H2,1-3H3 696.0;696.0;348.0;2151.0;708.0;808.0;348.0;696.0;348.0;796.0;696.0;1934.0;1244.0;448.0;1156.0;1044.0;696.0;796.0 2 57.0694:[C]([C])([C])[C];79.0206:c1([C])[c]o[c][c]1;91.0535:[C]([C])([C][c][c])[C]=[C];93.037:c1([C])[c]o[c]c1[C];95.0482:c1([C])[c]o[c]c1[C];95.0864:[C]1[C]=[C][C]C1([C])[C];107.0502:[C]([C])[C]c1[c]o[c][c]1;111.0452:c1([C])[c]o[c]c1[C][O];123.0439:[C][C]c1[c]o[c]c1[C][O];125.0601:[C][C]c1[c]o[c]c1[C][O];125.0955:[C]([C])[C]c([c])c([C][O])[c];135.0786:[C]([C])([C]c1[c]o[c][c]1)[C]=[C];141.0915:[C]([C])[C]c1[c]o[c]c1[C][O];159.0807:[C]([C])([C]c1[c]o[c]c1[C])C(=[C])[C];161.0962:[C][C]=C([C])[C]([C])[C]c1[c]o[c][c]1;179.1064:[C]([C])([C]c1[c]o[c]c1[C][O])C(=[C])[C];180.1092:[C]([C])([C]c1[c]o[c]c1[C][O])C(=[C])[C];219.1372:[C]1[C]=C([C]C1([C])[C])[C][C]c2[c]o[c]c2[C][O] 234.161979944 CNP0282214 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H3O]+;91.0535:[C7H8-H]+;93.037:[C6H5O]+;95.0482:[C6H5O+H]+H+;95.0864:[C7H11]+;107.0502:[C7H7O]+;111.0452:[C6H7O2]+;123.0439:[C7H8O2-H]+;125.0601:[C7H8O2]+H+;125.0955:[C8H11O+H]+H+;135.0786:[C9H8O+2H]+H+;141.0915:[C8H11O2+H]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H13O]+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA HKHFXLOHBNXUKB 249.25558451044827 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;219.1372_35.1 18 35 957 957_CNP0282214 0.7831106978954903 0.7620303702193508 InChI=1S/C15H22O2/c1-10(2)11-4-6-15(3)7-5-14(17)12(9-16)13(15)8-11/h11,16H,1,4-9H2,2-3H3 1144.0;1520.0;348.0;1492.0;796.0;1044.0;1044.0;1044.0;1144.0;1392.0;1044.0;1592.0;1856.0;896.0;696.0;696.0;696.0;696.0 2 57.0694:[C][C][C][C];79.0206:[C][C]C([C][C])=O;95.0482:[C]([C][O])=[C][C]([C])[C];95.0864:[C][C][C]([C])C(=[C])[C];107.0502:[C]1[C]C([C]=[C][C]1[C])=O;111.0452:C([C][O])(=[C][C])C([C])=O;123.0439:[C]1[C]C(C([C][O])=[C][C]1)=O;125.0601:[C]1[C]C(C([C][O])=[C][C]1)=O;125.0955:[C]([C])C([C])([C])[C]=[C][C][O];135.0786:[C]1[C]C([C]=C([C])C1([C])[C])=O;141.0915:C([C][O])(=C([C])[C]([C])[C])[C]=O;157.121:[C]([C])[C]([C])[C][C]C([C][C][O])=O;159.0807:[C]1[C][C][C]C2=[C]C([C][C]C12[C])=O;161.0962:[C]1[C][C][C]C2=[C]C([C][C]C12[C])=O;179.1064:[C]1[C][C][C]C2=C([C][O])C([C][C][C]12)=O;180.1092:[C]([C])C1([C])[C][C]C(C([C][O])=C1[C])=O;181.1119:[C]([C])C1([C])[C][C]C(C([C][O])=C1[C])=O;219.1372:[C]1[C][C]([C]C2=C([C][O])C([C][C]C12[C])=O)[C]=[C] 234.161979944 CNP0124050 C15H22O2 57.0694:[C4H7+H]+H+;79.0206:[C5H5O-2H]+;95.0482:[C6H8O-H]+;95.0864:[C7H12-H]+;107.0502:[C7H7O]+;111.0452:[C6H7O2]+;123.0439:[C7H7O2]+;125.0601:[C7H7O2+H]+H+;125.0955:[C8H12O]+H+;135.0786:[C9H10O]+H+;141.0915:[C8H10O2+2H]+H+;157.121:[C9H14O2+2H]+H+;159.0807:[C11H13O-2H]+;161.0962:[C11H13O]+;179.1064:[C11H14O2]+H+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA MGKBQWITEFFDAG 249.22069443975656 57.0694_99.9;79.0206_12.4;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;157.121_10.8;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 18 35 957 957_CNP0124050 0.7845958438049778 0.7617720715543083 InChI=1S/C15H22O2/c1-10-5-6-12-13(11(10)7-16)15(4,9-17)8-14(12,2)3/h5-6,16-17H,7-9H2,1-4H3 696.0;1772.0;348.0;1144.0;1920.0;1324.0;1156.0;1144.0;2384.0;1772.0;2120.0;1920.0;1672.0;1672.0;2020.0;2384.0;1144.0;796.0;696.0;796.0;1224.0 2 57.0694:[C]([C])([C])[C];79.0206:[c][c][c][c][C][O];91.0535:[c]1[c]c([C])[c][c][c]1;93.037:[c]([c])[c][c][c][C][O];95.0482:[c][c]c([C])[c][C][O];95.0864:[C]([C])([C])[C][C]([C])[C];107.0502:[c]1[c][c]c([C][O])[c][c]1;111.0452:[c]([C][O])[c][C]([C])[C][O];117.0714:c1([c])[c][C]([C])[C]C1([C])[C];123.0439:[c]([C][O])c([c])[C]([C])[C][O];125.0601:[c]([C][O])c([c])[C]([C])[C][O];125.0955:[c]1[c][C]([C])[C]C1([C])[C][O];135.0786:c1([c])[c]C([C])([C][C]1[C])[C][O];141.0915:[c]([C][O])c([c])C([C])([C])[C][O];157.121:[c]([C])c([C][O])[c]C([C])([C])[C][O];159.0807:[c]1[c]c([C])c([C][O])c([c]1)[C]([C])[C];161.0962:[c]1[c]c([C])c([C][O])[c]c1[C]([C])[C];179.1064:[c]1[c]c([C])c([C][O])c([c]1)[C]([C])[C][O];180.1092:[c]1[c]c([C])c([C][O])c([c]1)[C]([C])[C][O];181.1119:[c]([C][O])c1[c]C([C])([C])[C]C1([C])[C][O];219.1372:[c]1[c][c]c([C][O])c2c1C([C])([C])[C]C2([C])[C][O] 234.161979944 CNP0240730 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H5O-2H]+;91.0535:[C7H5+H]+H+;93.037:[C6H5O]+;95.0482:[C6H8O-H]+;95.0864:[C7H12-H]+;107.0502:[C7H5O+H]+H+;111.0452:[C6H9O2-2H]+;117.0714:[C9H11-2H]+;123.0439:[C7H9O2-2H]+;125.0601:[C7H9O2]+;125.0955:[C8H11O+H]+H+;135.0786:[C9H12O-H]+;141.0915:[C8H11O2+H]+H+;157.121:[C9H14O2+2H]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H14O-H]+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H17O2]+;219.1372:[C14H19O2]+ UHFFFAOYSA UQQKKLVKVVJDEX 249.136218314932 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;117.0714_12.4;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;157.121_10.8;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 21 35 957 957_CNP0240730 0.8192924480096021 0.7611274097938159 InChI=1S/C15H22O2/c1-8(2)11-6-5-9(3)13-12(11)7-10(4)14(16)15(13)17/h9-10,13,15,17H,1,5-7H2,2-4H3 696.0;348.0;1244.0;1856.0;1656.0;1144.0;1320.0;1308.0;1244.0;960.0;1144.0;1244.0;1044.0;1144.0;1156.0;1056.0;696.0;796.0;896.0 2 57.0694:[C][C][C][C];91.0535:[C]1[C][C]([C])[C][C]=[C]1;93.037:[C]([C])([C][C][C])[C]=O;95.0482:[C]([C])([C][C][C])[C]=O;95.0864:[C]1[C][C]([C])[C][C]=[C]1;107.0502:[C]1([C])[C][C][C][C]C1=O;111.0452:[C]1[C][C][C][C](C1=O)[O];117.0714:[C]1[C][C]([C])[C][C]=C1[C]=[C];125.0601:[C]1([C])[C][C][C][C](C1=O)[O];125.0955:[C]1[C][C]([C])[C]([C]=[C]1)[C][O];135.0786:[C]1[C][C]([C])[C](C([C])=[C]1)[C][O];141.0915:[C]([C])([C])[C][C](C([C][C])=O)[O];157.121:[C][C][C]([C])[C][C](C([C][C])=O)[O];159.0807:C(=[C])([C])[C]=C1[C][C]([C])C([C][C]1)=O;161.0962:C(=[C])([C])[C]=C1[C][C]([C])C([C][C]1)=O;179.1064:C(=[C])([C])[C]=C1[C][C]([C])C([C]([C]1)[O])=O;180.1092:C(=[C])([C])[C]=C1[C][C]([C])C([C]([C]1)[O])=O;181.1119:[C]1[C][C][C]2C([C][C]([C])C([C]2[O])=O)=[C]1;219.1372:[C]1[C][C]([C])[C]2C([C][C]([C])C([C]2[O])=O)=C1[C]=[C] 234.161979944 CNP0227111 C15H22O2 57.0694:[C4H8]+H+;91.0535:[C7H9-2H]+;93.037:[C6H7O-2H]+;95.0482:[C6H7O]+;95.0864:[C7H9+H]+H+;107.0502:[C7H7O]+;111.0452:[C6H6O2]+H+;117.0714:[C9H11-2H]+;125.0601:[C7H9O2]+;125.0955:[C8H11O+H]+H+;135.0786:[C9H13O-2H]+;141.0915:[C8H13O2]+;157.121:[C9H15O2+H]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H12O]+H+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H14O2+2H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA FADWFQYYMOXRJB 248.92538281820185 57.0694_99.9;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;117.0714_12.4;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;157.121_10.8;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 19 35 957 957_CNP0227111 0.778533375576601 0.7607429749693769 InChI=1S/C15H22O2/c1-12-5-3-7-13(2)9-15(17)10-14(11-16)8-4-6-12/h6-7,10-11,15,17H,3-5,8-9H2,1-2H3 1060.0;1156.0;348.0;1244.0;1156.0;960.0;796.0;1044.0;796.0;1044.0;796.0;960.0;796.0;1060.0;1520.0;1156.0;796.0;696.0;696.0 2 57.0694:[C]([C])[C][C];79.0206:C([C])(=[C][C])[C]=O;91.0535:[C]([C][C]=[C][C])[C]=[C];93.037:[C]([C])C(=[C][C])[C]=O;95.0482:[C][C][C]C(=[C])[C]=O;95.0864:[C]([C])C([C])=[C][C][C];107.0502:[C]([C][C]C(=[C])[C]=O)=[C];111.0452:[C]([C])C(=[C][C][O])[C]=O;123.0439:[C](=[C])[C][C]([C]=[C][C]=O)[O];125.0601:[C]([C])C(=[C][C]([C])[O])[C]=O;125.0955:[C][C][C]=C([C])[C][C]([C])[O];135.0786:[C]([C][C]C(=[C])[C]=O)=C([C])[C];141.0915:[C]([C])[C][C]([C]=C([C])[C]=O)[O];159.0807:[C][C][C]C(=[C][C][C]C([C])=[C])[C]=O;161.0962:[C]([C])=C([C])[C][C][C]=C([C][C])[C]=O;179.1064:[C]([C])=C([C])[C][C]([C]=C([C][C])[C]=O)[O];180.1092:[C]([C])=C([C])[C][C]([C]=C([C][C])[C]=O)[O];181.1119:[C]([C])=C([C])[C][C]([C]=C([C][C])[C]=O)[O];219.1372:[C]1[C][C]=C([C])[C][C]([C]=C([C][C][C]=[C]1)[C]=O)[O] 234.161979944 CNP0291900 C15H22O2 57.0694:[C4H7+H]+H+;79.0206:[C5H4O-H]+;91.0535:[C7H9-2H]+;93.037:[C6H6O-H]+;95.0482:[C6H7O]+;95.0864:[C7H12-H]+;107.0502:[C7H7O]+;111.0452:[C6H8O2-H]+;123.0439:[C7H7O2]+;125.0601:[C7H10O2-H]+;125.0955:[C8H13O]+;135.0786:[C9H12O-H]+;141.0915:[C8H11O2+H]+H+;159.0807:[C11H13O-2H]+;161.0962:[C11H14O-H]+;179.1064:[C11H16O2-H]+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA ZHBYOYWMNXDEEV 248.7996540839443 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 19 35 957 957_CNP0291900 0.7742717356118457 0.7605340982898549 InChI=1S/C15H22O2/c1-9(2)14-12-7-10(3)5-6-15(12,17)11(4)8-13(14)16/h8,10,12,14,17H,1,5-7H2,2-4H3 696.0;1244.0;348.0;1592.0;960.0;1056.0;1044.0;1392.0;1044.0;1144.0;1044.0;1244.0;1592.0;1156.0;1056.0;696.0;696.0;696.0 2 57.0694:[C]([C])([C])[C];79.0206:[C]([C])=[C]C([C])=O;93.037:C(=[C])([C])[C]([C])[C]=O;95.0482:C(=[C])([C])[C]C([C])=O;95.0864:[C]1[C][C]([C])[C][C][C]1;107.0502:[C](=[C])[C]C([C]=[C][C])=O;111.0452:C([C])(=[C][C]=O)[C]([C])[O];123.0439:C1([C])=[C]C([C][C][C]1[O])=O;125.0601:C1([C])=[C]C([C][C][C]1[O])=O;125.0955:[C]1[C][C]([C])[C][C]([C])[C]1[O];135.0786:[C]1[C][C][C][C]C1(C([C])=[C])[O];141.0915:C([C])(=[C][C]=O)C([C])([C][C])[O];159.0807:C(=[C])([C])[C]1[C][C]([C])C([C])=[C]C1=O;161.0962:C(=[C])([C])[C]1[C][C]([C])C([C])=[C]C1=O;179.1064:C(=[C])([C])[C]1[C]C([C])(C([C])=[C]C1=O)[O];180.1092:[C]1[C][C]([C])[C][C]C1(C([C])=[C][C]=O)[O];181.1119:[C]1[C][C]([C])[C][C]C1(C([C])=[C][C]=O)[O];219.1372:[C]1[C][C]([C])[C][C]2[C]([C]=[C])C([C]=C([C])C12[O])=O 234.161979944 CNP0266934 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H5O-2H]+;93.037:[C6H7O-2H]+;95.0482:[C6H7O]+;95.0864:[C7H10]+H+;107.0502:[C7H7O]+;111.0452:[C6H7O2]+;123.0439:[C7H7O2]+;125.0601:[C7H7O2+H]+H+;125.0955:[C8H13O]+;135.0786:[C9H13O-2H]+;141.0915:[C8H10O2+2H]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H12O]+H+;179.1064:[C11H14O2]+H+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA HOLIHXDZFDKQLT 248.7313413326982 57.0694_99.9;79.0206_12.4;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 18 35 957 957_CNP0266934 0.7826484695263275 0.7599319660213121 InChI=1S/C15H22O2/c1-8-11(16)7-15(4)12(8)9-5-14(2,3)6-10(9)13(15)17/h9-10,13,17H,5-7H2,1-4H3 696.0;1492.0;348.0;1539.0;1044.0;1144.0;796.0;796.0;1492.0;1044.0;1144.0;796.0;1392.0;1756.0;1156.0;1056.0;696.0;796.0;1492.0 2 57.0694:[C]([C])([C])[C];79.0206:C([C])([C]=O)=[C][C];91.0535:C=1([C])[C][C][C]([C])[C]1;93.037:C1([C][C]([C])[C]=[C]1)=O;95.0482:C1([C][C]([C])[C]=[C]1)=O;95.0864:[C]1[C]C([C])([C])[C][C]1;107.0502:C=1([C])C([C][C]([C])[C]1)=O;111.0452:[C]([C][C]([C])[C]([C])[O])=O;123.0439:C1([C]C([C])([C]=[C]1)[C][O])=O;125.0601:C1([C]C([C])([C]=[C]1)[C][O])=O;125.0955:[C]1[C]C([C])([C])[C][C]1[C][O];135.0786:C=1([C])C([C][C]([C])C1[C][C])=O;141.0915:[C]([C])C([C][C]([C])[C]([C])[O])=O;159.0807:C=1([C])C([C]C2([C])C1[C][C]([C])[C]2)=O;161.0962:C=1([C])C([C]C2([C])C1[C][C]([C])[C]2)=O;179.1064:C=1([C])C([C]C2([C])C1[C][C]([C])[C]2[O])=O;180.1092:C=1([C])C([C]C2([C])C1[C][C]([C])[C]2[O])=O;181.1119:[C]([C]C([C])([C])[C])[C]([C]([C])[C][C]=O)[O];219.1372:[C]12[C]C([C])([C])[C][C]1[C](C3([C])[C]C([C]=C23)=O)[O] 234.161979944 CNP0245285 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H4O-H]+;91.0535:[C7H8-H]+;93.037:[C6H5O]+;95.0482:[C6H5O+H]+H+;95.0864:[C7H12-H]+;107.0502:[C7H8O-H]+;111.0452:[C6H8O2-H]+;123.0439:[C7H7O2]+;125.0601:[C7H7O2+H]+H+;125.0955:[C8H14O-H]+;135.0786:[C9H10O]+H+;141.0915:[C8H11O2+H]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H12O]+H+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H18O2-H]+;219.1372:[C14H19O2]+ UHFFFAOYSA MCUHUORHNRBSNW 248.53441503162756 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 19 35 957 957_CNP0245285 0.7772651279526557 0.7593067259335182 InChI=1S/C15H22O2/c1-8-11(16)7-15(4)12(8)9-5-14(2,3)6-10(9)13(15)17/h9-11,16H,5-7H2,1-4H3 696.0;1856.0;348.0;1156.0;1244.0;1044.0;796.0;1244.0;1492.0;1044.0;1144.0;696.0;1392.0;1756.0;1156.0;1056.0;696.0;796.0;1492.0 2 57.0694:[C]([C])([C])[C];79.0206:C([C])([C])([C])[C]=O;91.0535:C=1([C])[C][C][C]([C])[C]1;93.037:[C]1([C][C]([C])[C]=[C]1)[O];95.0482:[C]1([C][C]([C])[C]=[C]1)[O];95.0864:[C]1[C]C([C])([C])[C][C]1;107.0502:[C]1[C][C]([C])[C][C]1[C]=O;111.0452:[C]([C][C]([C])C([C])=O)[O];123.0439:[C]1([C]C([C])([C]=[C]1)[C]=O)[O];125.0601:[C]1([C]C([C])([C]=[C]1)[C]=O)[O];125.0955:[C]1[C]C([C])([C])[C][C]1[C]=O;135.0786:[C]([C])=C1[C][C]C(C1([C])[C])=O;141.0915:[C]([C])[C]([C][C]([C])C([C])=O)[O];159.0807:C=1([C])[C][C]C2([C])C1[C][C]([C])C2=O;161.0962:C=1([C])[C][C]C2([C])C1[C][C]([C])C2=O;179.1064:C=1([C])[C]([C]C2([C])C1[C][C]([C])C2=O)[O];180.1092:C=1([C])[C]([C]C2([C])C1[C][C]([C])C2=O)[O];181.1119:[C]([C]C([C])([C])[C])C([C]([C])[C][C][O])=O;219.1372:[C]12[C]C([C])([C])[C][C]1C(C3([C])[C][C]([C]=C23)[O])=O 234.161979944 CNP0131406 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H5O-2H]+;91.0535:[C7H8-H]+;93.037:[C6H7O-2H]+;95.0482:[C6H7O]+;95.0864:[C7H12-H]+;107.0502:[C7H9O-2H]+;111.0452:[C6H8O2-H]+;123.0439:[C7H7O2]+;125.0601:[C7H7O2+H]+H+;125.0955:[C8H12O]+H+;135.0786:[C9H10O]+H+;141.0915:[C8H11O2+H]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H12O]+H+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H18O2-H]+;219.1372:[C14H19O2]+ UHFFFAOYSA DMCWLSNRDNSZJO 248.32993135884857 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 19 35 957 957_CNP0131406 0.7760964748066034 0.7591480433074167 InChI=1S/C15H22O2/c1-9-5-6-13(16)10(2)7-11-12(9)8-15(3,4)14(11)17/h7,9,13,16H,5-6,8H2,1-4H3 696.0;1408.0;348.0;1539.0;1044.0;1144.0;1320.0;796.0;1308.0;1756.0;1656.0;796.0;796.0;1856.0;1156.0;1044.0;696.0;796.0;1144.0 2 57.0694:[C]([C])([C])[C];79.0206:[C]([C])=[C][C][C]=O;91.0535:[C]=1[C]C([C])([C])[C][C]1;93.037:[C]=1[C][C]([C])C([C]1)=O;95.0482:[C]=1[C][C]([C])C([C]1)=O;95.0864:[C]([C][C][C])[C][C][C];107.0502:[C]=1[C]C([C])([C])C([C]1)=O;111.0452:C([C])(=[C][C][C]=O)[C][O];123.0439:C([C])(=[C][C][C]=O)[C]([C])[O];125.0601:C([C])(=[C][C][C]=O)[C]([C])[O];125.0955:[C]([C][C][C])[C](C([C])=[C])[O];135.0786:[C]([C])C=1[C]C([C])([C])C([C]1)=O;141.0915:[C]([C])[C](C([C])=[C][C][C]=O)[O];159.0807:[C]1[C][C]([C])[C]=C([C]=C([C])[C]1)[C]=O;161.0962:[C]([C])=[C]C1=C([C]C([C])([C])C1=O)[C];179.1064:[C]1[C][C]([C])[C]=C([C]=C([C])[C]1[O])[C]=O;180.1092:[C]1[C][C]([C])[C]=C([C]=C([C])[C]1[O])[C]=O;181.1119:[C]([C][C]C=1[C]C([C])([C])C([C]1)=O)[C][O];219.1372:[C]1[C][C]C=2[C]C([C])([C])C(C2[C]=C([C])[C]1[O])=O 234.161979944 CNP0295254 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H4O-H]+;91.0535:[C7H8-H]+;93.037:[C6H5O]+;95.0482:[C6H5O+H]+H+;95.0864:[C7H11]+;107.0502:[C7H8O-H]+;111.0452:[C6H6O2]+H+;123.0439:[C7H8O2-H]+;125.0601:[C7H8O2]+H+;125.0955:[C8H14O-H]+;135.0786:[C9H12O-H]+;141.0915:[C8H10O2+2H]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H13O]+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA XWJRORQTJORDHX 248.27803448463192 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 19 35 957 957_CNP0295254 0.7815652813181527 0.7588955946103468 InChI=1S/C15H22O2/c1-10-8-11(9-12(16)13(10)17)15(4)7-5-6-14(15,2)3/h8-9,16-17H,5-7H2,1-4H3 696.0;1684.0;348.0;2020.0;1584.0;1572.0;796.0;808.0;896.0;348.0;448.0;2020.0;1256.0;1156.0;1056.0;696.0;796.0;1672.0 2 57.0694:[C]([C])([C])[C];79.0206:[c]([C])c([c][c])[O];91.0535:[c]([C])[c]c([c])[C][C];93.037:c([C])([c])c([c][c])[O];95.0482:c([C])([c][c][c])[c][O];95.0864:[C]1[C][C][C]([C])[C]1[C];107.0502:c1([C])[c][c][c][c]c1[O];111.0452:[c]1[c][c][c]c(c1[O])[O];123.0439:c1([C])[c][c][c]c(c1[O])[O];125.0601:c1([C])[c][c][c]c(c1[O])[O];125.0955:[c]([c][c][O])[C]([C])[C]([C])[C];135.0786:c1([C])[c]c([c][c]c1[O])[C][C];159.0807:[C]([C])[C]([C])c1[c]c([C])c([c][c]1)[O];161.0962:[C]([C])[C]([C])c1[c]c([C])c([c][c]1)[O];179.1064:[C]([C])[C]([C])c1[c]c([C])c(c([c]1)[O])[O];180.1092:[C]([C])[C]([C])c1[c]c([C])c(c([c]1)[O])[O];181.1119:[C]1[C][C]C([C])([c][c]c([c][O])[O])[C]1[C];219.1372:[C]1[C][C]C([C])(c2[c][c]c(c([c]2)[O])[O])C1([C])[C] 234.161979944 CNP0224014 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H4O-H]+;91.0535:[C7H8-H]+;93.037:[C6H5O]+;95.0482:[C6H6O]+H+;95.0864:[C7H12-H]+;107.0502:[C7H5O+H]+H+;111.0452:[C6H4O2+2H]+H+;123.0439:[C7H7O2]+;125.0601:[C7H7O2+H]+H+;125.0955:[C8H11O+H]+H+;135.0786:[C9H8O+2H]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H12O]+H+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA RAIWLVBQMWXTFS 248.19547158156016 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 18 35 957 957_CNP0224014 0.8645298969348392 0.7584131898669377 InChI=1S/C15H22O2/c1-9(2)12-5-6-15(8-12)10(3)7-13(16)14(17)11(15)4/h7,11-12,14,17H,1,5-6,8H2,2-4H3 1144.0;1156.0;348.0;1244.0;1856.0;796.0;1156.0;1044.0;1044.0;796.0;1044.0;1044.0;1392.0;1244.0;1044.0;696.0;696.0;696.0 2 57.0694:[C][C][C][C];79.0206:[C]([C])=[C]C([C])=O;91.0535:[C]1[C][C]([C][C]1)[C]=[C];95.0482:[C]([C])[C][C]([C])[C][O];95.0864:[C][C][C]([C])C(=[C])[C];107.0502:[C]([C])=[C]C([C][C][C])=O;111.0452:[C]=[C]C([C]([C][C])[O])=O;123.0439:[C]1=[C]C([C]([C]([C])[C]1)[O])=O;125.0601:[C]([C])=[C]C([C]([C][C])[O])=O;125.0955:[C]1[C][C][C][C]1[C]([C])[C][O];135.0786:[C]1[C][C][C][C]1C([C])=[C][C]=O;141.0915:[C]([C])[C]([C])[C]([C])[C]([C]=O)[O];159.0807:[C]1[C][C]([C][C]1C([C])=[C][C]=O)[C]=[C];161.0962:[C]1[C][C]([C][C]1C([C])=[C][C]=O)[C]=[C];179.1064:[C]1[C][C][C]C12[C]=[C]C([C]([C]2[C])[O])=O;180.1092:[C]([C])C1([C])C([C])=[C]C([C]([C]1[C])[O])=O;181.1119:[C]([C])C1([C])C([C])=[C]C([C]([C]1[C])[O])=O;219.1372:[C]1[C][C]([C]C12C([C])=[C]C([C]([C]2[C])[O])=O)[C]=[C] 234.161979944 CNP0343555 C15H22O2 57.0694:[C4H7+H]+H+;79.0206:[C5H4O-H]+;91.0535:[C7H9-2H]+;95.0482:[C6H9O-2H]+;95.0864:[C7H12-H]+;107.0502:[C7H8O-H]+;111.0452:[C6H7O2]+;123.0439:[C7H7O2]+;125.0601:[C7H10O2-H]+;125.0955:[C8H13O]+;135.0786:[C9H11O]+;141.0915:[C8H12O2]+H+;159.0807:[C11H13O-2H]+;161.0962:[C11H13O]+;179.1064:[C11H14O2]+H+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA XNIBIEVBMJDRPE 248.0377019573405 57.0694_99.9;79.0206_12.4;91.0535_48.6;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 18 35 957 957_CNP0343555 0.7803413620701105 0.7580858080691483 InChI=1S/C15H22O2/c1-10(2)13-9-14(16)12(4)7-5-6-11(3)8-15(13)17/h6,12H,5,7-9H2,1-4H3 696.0;1244.0;348.0;1244.0;796.0;796.0;1244.0;1144.0;796.0;696.0;696.0;796.0;1508.0;1244.0;696.0;696.0;696.0 2 57.0694:[C]([C])[C][C];79.0206:[C]([C])=[C]C([C])=O;93.037:[C]([C])=C([C])C([C])=O;95.0482:[C]([C])=C([C])[C][C]=O;95.0864:[C]([C][C][C][C])=[C][C];107.0502:[C]([C])=[C][C]C([C][C])=O;111.0452:[C]([C])=C([C][C]=O)[C]=O;123.0439:C([C])([C])=C([C][C]=O)[C]=O;125.0601:C([C])([C])=C([C][C]=O)[C]=O;125.0955:[C]([C][C][C]([C])[C]=O)=[C][C];135.0786:C([C])([C])=[C]C([C]C([C])=[C])=O;141.0915:[C]([C])[C]([C])C([C][C][C]=O)=O;161.0962:[C]([C][C])=C([C])[C]C(C([C])=[C][C])=O;179.1064:C([C])([C])=C([C][C]=O)C([C]C([C])=[C])=O;180.1092:[C]([C])[C]([C])C([C]C(=C([C])[C])[C]=O)=O;181.1119:[C]([C])[C]([C])C([C]C(=C([C])[C])[C]=O)=O;219.1372:[C]=1[C][C][C]([C])C([C]C(=[C][C])C([C]C1[C])=O)=O 234.161979944 CNP0360576 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H5O-2H]+;93.037:[C6H7O-2H]+;95.0482:[C6H8O-H]+;95.0864:[C7H12-H]+;107.0502:[C7H9O-2H]+;111.0452:[C6H5O2+H]+H+;123.0439:[C7H8O2-H]+;125.0601:[C7H8O2]+H+;125.0955:[C8H12O]+H+;135.0786:[C9H12O-H]+;141.0915:[C8H10O2+2H]+H+;161.0962:[C11H15O-2H]+;179.1064:[C11H14O2]+H+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA ZYPUZCWWTYIGFV 247.9306323152624 57.0694_99.9;79.0206_12.4;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 17 35 957 957_CNP0360576 0.7670322772789194 0.7580016170717948 InChI=1S/C15H22O2/c1-10(2)13-7-5-11(3)14(15(17)9-13)8-6-12(4)16/h13H,1,5-9H2,2-4H3 1060.0;1244.0;348.0;1244.0;796.0;796.0;1244.0;960.0;1044.0;960.0;696.0;796.0;1508.0;796.0;696.0;696.0;696.0 2 57.0694:[C][C][C][C];79.0206:[C]([C])=C([C])[C]=O;93.037:[C]([C])=C([C])C([C])=O;95.0482:C(=[C])([C])[C][C][C]=O;95.0864:[C]([C])[C]([C])C(=[C])[C];107.0502:[C][C]C([C])=C([C])[C]=O;111.0452:[C]([C]C([C])=O)[C][C]=O;123.0439:[C]([C]C([C])=O)C(=[C])[C]=O;125.0601:[C]([C]C([C])=O)[C]C([C])=O;125.0955:[C]([C]C([C])=O)[C]=C([C])[C];135.0786:[C]1[C]C([C])=C([C])C([C][C]1)=O;141.0915:[C]([C]C([C])=O)[C]C([C][C])=O;161.0962:[C]1[C]C([C])=C([C])C([C][C]1[C]=[C])=O;179.1064:[C]1[C][C]=C([C][C]C([C])=O)C([C][C]1)=O;180.1092:[C][C]C([C])=C([C][C]C([C])=O)C([C])=O;181.1119:[C][C]C([C])=C([C][C]C([C])=O)C([C])=O;219.1372:[C]1[C]C([C])=C([C][C]C([C])=O)C([C][C]1[C]=[C])=O 234.161979944 CNP0232781 C15H22O2 57.0694:[C4H7+H]+H+;79.0206:[C5H5O-2H]+;93.037:[C6H7O-2H]+;95.0482:[C6H8O-H]+;95.0864:[C7H12-H]+;107.0502:[C7H9O-2H]+;111.0452:[C6H7O2]+;123.0439:[C7H7O2]+;125.0601:[C7H9O2]+;125.0955:[C8H12O]+H+;135.0786:[C9H12O-H]+;141.0915:[C8H10O2+2H]+H+;161.0962:[C11H14O-H]+;179.1064:[C11H14O2]+H+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA KRTNPPCFSXXCMJ 247.90309779741904 57.0694_99.9;79.0206_12.4;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 17 35 957 957_CNP0232781 0.765524806513645 0.7575106655527273 InChI=1S/C15H22O2/c1-10(2)13-9-14(16)12(4)7-5-6-11(3)8-15(13)17/h6,14,16H,4-5,7-9H2,1-3H3 1244.0;348.0;1244.0;1244.0;796.0;696.0;1056.0;1044.0;1244.0;796.0;696.0;796.0;696.0;1256.0;1056.0;796.0;696.0;696.0 2 79.0206:[C]([C])=[C]C([C])=O;91.0535:[C]([C][C][C]=[C])=[C][C];93.037:[C]([C])=C([C])C([C])=O;95.0482:[C]([C])=C([C])[C][C]=O;95.0864:[C]([C][C][C]=[C])=[C][C];107.0502:C([C])([C])=C([C][C])[C]=O;111.0452:[C]([C])=C([C][C][O])[C]=O;123.0439:[C]([C])=C([C][C][O])C([C])=O;125.0601:C([C])([C])=C([C][C][O])[C]=O;125.0955:[C]([C][C]C(=[C])[C][O])=[C][C];135.0786:C([C])([C])=[C]C([C]C([C])=[C])=O;141.0915:C([C])([C])=C([C][C][O])C([C])=O;159.0807:C([C])([C])=C([C][C])C([C]C([C])=[C])=O;161.0962:C([C])([C])=C([C][C])C([C]C([C])=[C])=O;179.1064:C([C])([C])=C([C][C][O])C([C]C([C])=[C])=O;180.1092:C([C])([C])=C([C][C][O])C([C]C([C])=[C])=O;181.1119:C([C])([C])=C([C][C][O])C([C]C([C])=[C])=O;219.1372:[C]=1[C][C]C(=[C])[C]([C]C(=[C][C])C([C]C1[C])=O)[O] 234.161979944 CNP0194240 C15H22O2 79.0206:[C5H5O-2H]+;91.0535:[C7H9-2H]+;93.037:[C6H7O-2H]+;95.0482:[C6H8O-H]+;95.0864:[C7H10]+H+;107.0502:[C7H7O]+;111.0452:[C6H7O2]+;123.0439:[C7H9O2-2H]+;125.0601:[C7H10O2-H]+;125.0955:[C8H12O]+H+;135.0786:[C9H12O-H]+;141.0915:[C8H12O2]+H+;159.0807:[C11H13O-2H]+;161.0962:[C11H13O]+;179.1064:[C11H16O2-H]+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA XAEWJBWSIZVXNK 247.74253296522863 79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 18 35 957 957_CNP0194240 0.7799209077145343 0.7574673125431133 InChI=1S/C15H22O2/c1-9(2)12-5-4-10(3)15-13(12)6-11(8-16)7-14(15)17/h6-7,9-10,12,16-17H,4-5,8H2,1-3H3 696.0;1684.0;348.0;1772.0;1144.0;1672.0;1244.0;1256.0;1572.0;696.0;1920.0;1572.0;1244.0;1672.0;796.0;696.0;696.0;796.0;1772.0 2 57.0694:[C]([C])([C])[C];79.0206:c([c])([c][c][O])[C];91.0535:[C]1[C][C]([C])[c][c][C]1;93.037:[c]1[c][c][c]c([c]1)[O];95.0482:[C]([C])([C])[c]c([c])[O];95.0864:[C]([C][C][C])[C][C][C];107.0502:c1([c][c][c]c([c]1)[O])[C];111.0452:c([c])([c]c([c])[O])[C][O];123.0439:c1([c][c][c]c([c]1)[O])[C][O];125.0601:[C]([C])[c]c([c][c][C][O])[O];125.0955:[C]([C])([C])[C][c][c][c][C][O];135.0786:[C]([C])([C])c1[c][c][c][c]c1[O];141.0915:[C]([C])([C])[c]c([c][c][C][O])[O];159.0807:[C]1[C][C]([C])c2c([c][c][c]c2[O])[C]1;161.0962:[C]1[C][C]([C])c2c([c][c][c]c2[O])[C]1;179.1064:[C][C][C]([C])c1[c][c]c([c]c1[O])[C][O];180.1092:[C][C][C]([C])c1[c][c]c([c]c1[O])[C][O];181.1119:[C]1[C][C]([C])c([c][C]1)c([c][c][C][O])[O];219.1372:[C]1[C][C]([C])c2c([c]c([c]c2[O])[C][O])[C]1[C][C] 234.161979944 CNP0147278 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H4O-H]+;91.0535:[C7H9-2H]+;93.037:[C6H3O+H]+H+;95.0482:[C6H8O-H]+;95.0864:[C7H13-2H]+;107.0502:[C7H4O+2H]+H+;111.0452:[C6H6O2]+H+;123.0439:[C7H6O2]+H+;125.0601:[C7H9O2]+;125.0955:[C8H12O]+H+;135.0786:[C9H8O+2H]+H+;141.0915:[C8H11O2+H]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H12O]+H+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H14O2+2H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA ZCURUYBTMVDZFO 247.7283544395631 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 19 35 957 957_CNP0147278 0.8604275806305995 0.7572412290355972 InChI=1S/C15H22O2/c1-13(2)8-9-10(12(13)17)14(3)6-5-7-15(14,4)11(9)16/h12,17H,5-8H2,1-4H3 696.0;348.0;1156.0;1244.0;1044.0;796.0;1244.0;1044.0;1144.0;696.0;1144.0;1256.0;1056.0;796.0;696.0;796.0;1492.0 2 57.0694:[C]([C])([C])[C];91.0535:[C]=1[C]C([C])([C])[C][C]1;93.037:[C]=1[C][C]([C])[C]([C]1)[O];95.0482:[C]=1[C][C]([C])[C]([C]1)[O];95.0864:[C]1[C][C][C]([C])[C]1[C];107.0502:[C]1[C][C]C([C])([C]=O)[C]1;123.0439:C=1([C][C]([C])[C]([C]1)[O])[C]=O;125.0601:C=1([C][C]([C])[C]([C]1)[O])[C]=O;125.0955:[C]1[C][C]C([C])([C]=O)[C]1[C];135.0786:[C]1[C][C]C2([C])C([C]=[C][C]12)=O;157.0608:[C]1[C][C]C2([C])C([C]=C([C])C12[C])=O;159.0807:[C]1[C][C]C2([C])C([C]=C([C])C12[C])=O;161.0962:[C]1[C][C]C2([C])C(C([C])=[C]C12[C])=O;179.1064:[C]1[C][C]C2([C])C([C]=C([C][O])C12[C])=O;180.1092:[C]1[C][C]C2([C])C([C]=C([C][O])C12[C])=O;181.1119:C=1([C]C([C])([C])[C]([C]1)[O])C([C]([C])[C])=O;219.1372:[C]1[C][C]C2([C])C(C=3[C][C]([C])[C](C3C12[C])[O])=O 234.161979944 CNP0171867 C15H22O2 57.0694:[C4H8]+H+;91.0535:[C7H8-H]+;93.037:[C6H7O-2H]+;95.0482:[C6H7O]+;95.0864:[C7H12-H]+;107.0502:[C7H9O-2H]+;123.0439:[C7H7O2]+;125.0601:[C7H7O2+H]+H+;125.0955:[C8H12O]+H+;135.0786:[C9H9O+H]+H+;157.0608:[C11H11O-2H]+;159.0807:[C11H11O]+;161.0962:[C11H14O-H]+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA VPYSTMZLNKAVRU 247.6544142254371 57.0694_99.9;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;157.0608_11.1;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 17 35 957 957_CNP0171867 0.775602210453321 0.7570651513729622 InChI=1S/C15H22O2/c1-9(2)10-6-14(3,4)7-11-13(10)12(16)8-15(11,5)17/h6,9,17H,7-8H2,1-5H3 696.0;1492.0;348.0;1856.0;1056.0;1256.0;1044.0;1056.0;696.0;796.0;696.0;1408.0;1144.0;1156.0;1044.0;696.0;796.0;1060.0 2 57.0694:[C]([C])([C])[C];79.0206:[C]([C])=[C]C([C])=O;91.0535:[C]([C]C([C])([C])[C])=[C];93.037:C1([C][C]([C])[C]=[C]1)=O;95.0482:C1([C][C]([C])[C]=[C]1)=O;95.0864:[C]([C])[C]=[C][C]([C])[C];107.0502:C1([C])=[C]C([C][C]1[C])=O;111.0452:C1([C]C([C])([C]=[C]1)[O])=O;123.0439:C1([C])=[C]C([C]C1([C])[O])=O;125.0601:C1([C])=[C]C([C]C1([C])[O])=O;125.0955:[C]([C][C]([C])[C])C([C])([C])[O];135.0786:[C]1=[C]C([C])([C])[C][C]=C1[C]=O;159.0807:[C]([C])([C])C(=[C])C1=[C][C]([C])[C]C1=O;161.0962:[C]([C])C1=[C]C([C])([C])[C][C]=C1[C]=O;179.1064:[C]([C])([C])C(=[C])C1=[C]C([C])([C]C1=O)[O];180.1092:[C]([C])([C])C(=[C])C1=[C]C([C])([C]C1=O)[O];181.1119:C1([C]C([C])([C])[C])=[C]C([C]C1([C])[O])=O;219.1372:[C]([C])C1=[C]C([C])([C])[C]C2=C1C([C]C2([C])[O])=O 234.161979944 CNP0142724 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H4O-H]+;91.0535:[C7H9-2H]+;93.037:[C6H4O]+H+;95.0482:[C6H4O+2H]+H+;95.0864:[C7H11]+;107.0502:[C7H6O]+H+;111.0452:[C6H6O2]+H+;123.0439:[C7H8O2-H]+;125.0601:[C7H8O2]+H+;125.0955:[C8H14O-H]+;135.0786:[C9H9O+H]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H13O]+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA CDGJALSODSFJMM 247.5968283350682 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 18 35 957 957_CNP0142724 0.7794736553665893 0.756896836102787 InChI=1S/C15H22O2/c1-10-4-6-12-13(15(12,2)3)8-11(9-16)5-7-14(10)17/h8-9,12-14,17H,1,4-7H2,2-3H3 1492.0;1420.0;348.0;1244.0;1056.0;1044.0;796.0;1044.0;796.0;1408.0;960.0;1144.0;796.0;1060.0;1244.0;1044.0;796.0;696.0;696.0 2 57.0694:[C]([C])([C])[C];79.0206:[C]([C][C][C]=O)[C];91.0535:[C]=[C][C]1[C]C1([C])[C];93.037:[C]([C]C(=[C])[C]=O)[C];95.0482:[C][C]C(=[C][C])[C]=O;95.0864:[C]([C])[C]1[C]C1([C])[C];107.0502:[C](=[C][C]1[C][C]1[C])[C]=O;111.0452:[C]([C]C(=[C])[C]=O)[C][O];123.0439:[C]([C]C(=[C])[C]=O)[C]([C])[O];125.0601:[C]([C][C][C]=O)[C]([C]=[C])[O];125.0955:[C]([C][C]=[C])[C](C(=[C])[C])[O];135.0786:[C](=[C][C]1[C]([C])C1([C])[C])[C]=O;141.0915:[C]([C][C][C]=O)[C](C(=[C])[C])[O];159.0807:[C]([C][C]=[C])[C]1[C]([C]=[C][C]=O)[C]1[C];161.0962:[C]([C][C]=[C])[C]1[C]([C]=[C][C]=O)[C]1[C];179.1064:[C]([C]C(=[C][C]1[C]C1([C])[C])[C]=O)[C][O];180.1092:[C]([C]C(=[C][C]1[C]C1([C])[C])[C]=O)[C][O];181.1119:[C]([C]C(=[C][C]1[C]C1([C])[C])[C]=O)[C][O];219.1372:[C]1[C]C(=[C])[C]([C][C]C(=[C][C]2[C]1[C]2[C])[C]=O)[O] 234.161979944 CNP0218103 C15H22O2 57.0694:[C4H7+H]+H+;79.0206:[C5H4O-H]+;91.0535:[C7H9-2H]+;93.037:[C6H5O]+;95.0482:[C6H7O]+;95.0864:[C7H12-H]+;107.0502:[C7H7O]+;111.0452:[C6H8O2-H]+;123.0439:[C7H8O2-H]+;125.0601:[C7H9O2]+;125.0955:[C8H11O+H]+H+;135.0786:[C9H12O-H]+;141.0915:[C8H11O2+H]+H+;159.0807:[C11H13O-2H]+;161.0962:[C11H13O]+;179.1064:[C11H16O2-H]+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA SMLLTPJHIAAVDS 247.5417811215224 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 19 35 957 957_CNP0218103 0.7772025620854893 0.756345200956303 InChI=1S/C15H22O2/c1-8-4-5-9-10(7-16)12(17)6-11-14(13(8)9)15(11,2)3/h8,11,13-14,16H,4-7H2,1-3H3 696.0;348.0;1244.0;1244.0;1044.0;1144.0;1244.0;1044.0;1492.0;1044.0;696.0;1044.0;1492.0;1144.0;1044.0;696.0;796.0;1392.0 2 57.0694:[C][C][C][C];91.0535:[C]1[C][C]([C])[C]C1=[C];93.037:[C]1([C][C]=O)[C][C]1[C];95.0482:[C]1([C][C]=O)[C][C]1[C];95.0864:[C]1[C][C]([C])[C]C1=[C];107.0502:[C]1[C][C][C]C1=[C][C][O];111.0452:[C]([C])[C]=C([C][O])[C]=O;123.0439:[C]([C])=C([C][O])C([C][C])=O;125.0601:[C]([C])[C]=C([C][O])C([C])=O;125.0955:[C]1[C][C]([C])[C]C1=[C][C][O];135.0786:[C]1[C][C]([C])[C]C1=[C]C([C])=O;141.0915:[C]([C][C][C])[C]=C([C][O])[C]=O;159.0807:C1([C])=[C]C([C][C]2[C]([C]1)C2([C])[C])=O;161.0962:[C]1[C][C]([C])[C]2C1=[C]C([C][C][C]2)=O;179.1064:C1([C][O])=[C][C][C]2[C]([C]C1=O)C2([C])[C];180.1092:C1([C][O])=[C][C][C]2[C]([C]C1=O)C2([C])[C];181.1119:[C]([C])[C]=C([C][O])C([C][C][C]([C])[C])=O;219.1372:[C]1[C][C][C]2C1=C([C][O])C([C][C]3[C]2C3([C])[C])=O 234.161979944 CNP0120738 C15H22O2 57.0694:[C4H8]+H+;91.0535:[C7H9-2H]+;93.037:[C6H7O-2H]+;95.0482:[C6H7O]+;95.0864:[C7H9+H]+H+;107.0502:[C7H9O-2H]+;111.0452:[C6H7O2]+;123.0439:[C7H8O2-H]+;125.0601:[C7H9O2]+;125.0955:[C8H12O]+H+;135.0786:[C9H11O]+;141.0915:[C8H11O2+H]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H13O]+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA CSYGBALGUZIIBA 247.36136981554705 57.0694_99.9;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 18 35 957 957_CNP0120738 0.7767808233168302 0.756055608548773 InChI=1S/C15H22O2/c1-13(2)5-9-4-10-7-17-12(16)15(10)8-14(15,3)11(9)6-13/h4,9,11-12,16H,5-8H2,1-3H3 696.0;348.0;1504.0;1868.0;1504.0;796.0;1320.0;1308.0;1504.0;1044.0;960.0;1404.0;1404.0;1392.0;1156.0;1056.0;696.0;796.0;1392.0 2 57.0694:[C]([C])([C])[C];91.0535:C(=[C])([C])[C]1[C][C]1[C];93.037:[C]([C][O])[C]1[C][C]1[C];95.0482:C1([C])([C][C]1[C][O])[C];95.0864:[C]1[C]C([C])([C])[C][C]1;107.0502:[C]1[C]O[C]C21[C][C]2[C];111.0452:[C]1[C]O[C](C21[C][C]2)[O];117.0714:[C]1[C]=C([C])[C]2[C]C2([C])[C]1;123.0439:C1(=[C])[C]O[C](C21[C][C]2)[O];125.0601:[C]1[C]O[C](C21[C][C]2[C])[O];125.0955:[C]([C]=[C][C][O])[C][C]([C])[C];135.0786:[C]1[C]=C([C][O])[C]2[C]C2([C])[C]1;141.0915:[C]([C])C1([C])[C][C]1[C]([O])O[C];159.0807:[C]1[C]=C2[C]O[C]C32[C]C3([C])[C]1[C];161.0962:[C]1[C]=C2[C]O[C]C32[C]C3([C])[C]1[C];179.1064:[C]1[C]=C2[C]O[C](C32[C]C3([C])[C]1[C])[O];180.1092:[C]1[C]=C2[C]O[C](C32[C]C3([C])[C]1[C])[O];181.1119:[C]([C]=[C][C]O[C][O])[C][C]C([C])([C])[C];219.1372:[C]12[C]=C3[C]O[C](C43[C]C4([C])[C]2[C][C]([C])[C]1)[O] 234.161979944 CNP0207814 C15H22O2 57.0694:[C4H8]+H+;91.0535:[C7H8-H]+;93.037:[C6H7O-2H]+;95.0482:[C6H8O-H]+;95.0864:[C7H12-H]+;107.0502:[C7H7O]+;111.0452:[C6H6O2]+H+;117.0714:[C9H10-H]+;123.0439:[C7H7O2]+;125.0601:[C7H9O2]+;125.0955:[C8H12O]+H+;135.0786:[C9H10O]+H+;141.0915:[C8H12O2]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H12O]+H+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H17O2]+;219.1372:[C14H19O2]+ UHFFFAOYSA JPFARHSFKRUMBZ 247.2666591271944 57.0694_99.9;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;117.0714_12.4;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 19 35 957 957_CNP0207814 0.7795102255476984 0.7559017079936023 InChI=1S/C15H22O2/c1-10(2)12-4-5-13(16)15-8-6-11(3)14(15,17-15)9-7-12/h11-12H,1,4-9H2,2-3H3 696.0;1244.0;348.0;1244.0;796.0;796.0;1244.0;1144.0;796.0;696.0;696.0;1244.0;1404.0;1244.0;696.0;696.0;696.0 2 57.0694:[C][C][C][C];79.0206:[C]1[C][C][C]2[C]1O2;93.037:[C]([C][C][C]=[C])[C]=O;95.0482:[C]1[C][C]([C])[C]2[C]1O2;95.0864:[C][C][C]([C])C(=[C])[C];107.0502:[C]1[C][C]C2([C][C])[C]1O2;111.0452:[C]1[C][C][C]2C1([C]=O)O2;123.0439:[C]1[C][C]([C])[C]2C1([C]=O)O2;125.0601:[C]1[C][C]([C])[C]2C1([C]=O)O2;125.0955:[C]([C][C]([C])C(=[C])[C])[C]=O;135.0786:[C]1[C][C]([C])C2([C][C][C])[C]1O2;141.0915:[C]([C])C([C]([C][C][C][C])[O])=O;161.0962:[C]1[C][C]([C])C2([C][C][C][C]=[C])[C]1O2;179.1064:[C]1[C][C]([C][C][C]2[C](C1=O)O2)C(=[C])[C];180.1092:[C]([C])C(C12[C][C][C]([C])C1([C][C])O2)=O;181.1119:[C]([C])C(C12[C][C][C]([C])C1([C][C])O2)=O;219.1372:[C]1[C][C]([C][C]C23[C]([C])[C][C]C2(C1=O)O3)[C]=[C] 234.161979944 CNP0203497 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H5O-2H]+;93.037:[C6H7O-2H]+;95.0482:[C6H8O-H]+;95.0864:[C7H12-H]+;107.0502:[C7H9O-2H]+;111.0452:[C6H5O2+H]+H+;123.0439:[C7H8O2-H]+;125.0601:[C7H8O2]+H+;125.0955:[C8H12O]+H+;135.0786:[C9H13O-2H]+;141.0915:[C8H12O2]+H+;161.0962:[C11H15O-2H]+;179.1064:[C11H14O2]+H+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA UHZUQJMIYUEZGO 247.21632622087827 57.0694_99.9;79.0206_12.4;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 17 35 957 957_CNP0203497 0.774346721186319 0.7556174643775944 InChI=1S/C15H22O2/c1-9-5-7-14(3)10(2)11-6-8-17-12(11)13(16)15(9,14)4/h6,8-10,13,16H,5,7H2,1-4H3 696.0;1044.0;348.0;796.0;696.0;1044.0;1156.0;1144.0;796.0;696.0;1044.0;1656.0;1920.0;1156.0;1056.0;696.0;796.0;1492.0 2 57.0694:[C][C][C][C];79.0206:[c]1[c]c([C])[c]o1;93.037:[c]1[c]c([C][C])[c]o1;95.0482:[c]1[c]c([C][C])[c]o1;95.0864:[C]1[C][C][C]([C])[C]1[C];107.0502:[c]1[c]c([C][C])c([C])o1;111.0452:[c]1[c]c([C])c([C][O])o1;123.0439:[c]1[c]c([C][C])c([C][O])o1;125.0601:[c]1[c]c([C][C])c([C][O])o1;125.0955:[C]1[C][C]C([C])([C][O])[C]1[C];135.0786:[C]([C])(c([c])[c]o[c])[C]([C])[C];141.0915:[C]([C])([C])[C]([C])[C]([c]o[c])[O];159.0807:[c]1[c]c2[C]([C])[C]([C])[C]([C])[C]c2o1;161.0962:[c]1[c]c2[C]([C])[C]([C])[C]([C])[C]c2o1;179.1064:[c]1[c]c2[C]([C])[C]([C])[C]([C])[C](c2o1)[O];180.1092:[c]1[c]c2[C]([C])[C]([C])[C]([C])[C](c2o1)[O];181.1119:[c]1[c]c([C][C])c([C]([C]([C])[C][C])[O])o1;219.1372:[C]1[C][C]C2([C])[C](c3c([c][c]o3)[C]([C])C12[C])[O] 234.161979944 CNP0230727 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H3O]+;93.037:[C6H6O-H]+;95.0482:[C6H6O]+H+;95.0864:[C7H11]+;107.0502:[C7H5O+H]+H+;111.0452:[C6H5O2+H]+H+;123.0439:[C7H8O2-H]+;125.0601:[C7H8O2]+H+;125.0955:[C8H13O]+;135.0786:[C9H11O]+;141.0915:[C8H12O2]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H12O]+H+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA MDKGOSUFACVFIC 247.12336484540032 57.0694_99.9;79.0206_12.4;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 18 35 957 957_CNP0230727 0.7874545954751733 0.7556142713442601 InChI=1S/C15H22O2/c1-10-5-4-6-12-7-15(17-3)14(8-13(10)12)11(2)9-16/h7-8,10-11,16H,4-6,9H2,1-3H3 696.0;1772.0;348.0;1672.0;1784.0;1584.0;1224.0;1144.0;1672.0;1684.0;1772.0;1572.0;1784.0;1144.0;1224.0;796.0;696.0;696.0;796.0;1920.0 2 57.0694:[C]([C])[C][C];79.0206:[c]([c])c([c])O[C];91.0535:[C]1[C][C][c]c([c])[C]1;93.037:[C]([C])([C][O])[c][c][c];95.0482:[C]([C])([C][O])[c][c][c];95.0864:[C]1[C][C][c][c][C]1[C];107.0502:[c]1[c]c([c][c][c]1)O[C];111.0452:[C]([C][O])[c]c([c])O[C];117.0714:[C]1[C][C]c([c][c])[c][C]1[C];123.0439:[C]([C][O])c([c])c([c])O[C];125.0601:[C]([C][O])c([c])c([c])O[C];125.0955:[C]([C])([C])c([c])c([c])O[C];135.0786:[C]([C])c1[c][c][c][c]c1O[C];141.0915:[C]([C])([C][O])c([c])c([c])O[C];159.0807:[C]1[C][C]c2[c]c([c][c]c2[C]1)O[C];161.0962:[C]1[C][C]c2[c]c([c][c]c2[C]1)O[C];179.1064:[C]([C])([C][O])c1[c][c]c([C])[c]c1O[C];180.1092:[C]([C])([C][O])c1[c][c]c([C])[c]c1O[C];181.1119:[C]([C])([C])[c][c]c([C]([C])[C][O])[c]O[C];219.1372:[C]1[C][C]c2[c]c(c([c]c2[C]1)[C]([C])[C][O])O[C] 234.161979944 CNP0329694 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H5O-2H]+;91.0535:[C7H8-H]+;93.037:[C6H7O-2H]+;95.0482:[C6H7O]+;95.0864:[C7H10]+H+;107.0502:[C7H5O+H]+H+;111.0452:[C6H8O2-H]+;117.0714:[C9H10-H]+;123.0439:[C7H9O2-2H]+;125.0601:[C7H9O2]+;125.0955:[C8H10O+2H]+H+;135.0786:[C9H9O+H]+H+;141.0915:[C8H12O2]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H12O]+H+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H17O2]+;219.1372:[C14H19O2]+ UHFFFAOYSA WXZZUVOODPQACK 247.12232056945533 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;117.0714_12.4;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 20 35 957 957_CNP0329694 0.8918140566299095 0.7552685274651197 InChI=1S/C15H22O2/c1-14(2)7-4-8-15(14,3)12-9-11(10-16)5-6-13(12)17/h5-6,9,16-17H,4,7-8,10H2,1-3H3 696.0;1672.0;348.0;696.0;896.0;796.0;808.0;1224.0;348.0;448.0;2020.0;1244.0;1156.0;1044.0;696.0;796.0;2020.0 2 57.0694:[C]([C])([C])[C];79.0206:[c]([c][c][c])[c][O];93.037:[c]1[c][c][c][c]c1[O];95.0482:[c]1[c][c][c][c]c1[O];95.0864:[C]1[C][C][C]([C])[C]1[C];107.0502:[c]1[c]c([c][c]c1[O])[C];111.0452:[c]([c]c([c])[C][O])[c][O];123.0439:[c]1[c]c([c][c]c1[O])[C][O];125.0601:[c]1[c]c([c][c]c1[O])[C][O];125.0955:c([c])([c][C]([C])[C]([C])[C])[O];135.0786:[c]1[c][c][c]c(c1[O])[C]([C])[C];159.0807:[c]1[c]c([c]c(c1[O])[C]([C])[C][C])[C];161.0962:[c]1[c][c][c]c(c1[O])[C]([C])[C]([C])[C];179.1064:[c]1[c]c([c]c(c1[O])[C]([C])[C][C])[C][O];180.1092:[c]1[c]c([c]c(c1[O])[C]([C])[C][C])[C][O];181.1119:[c]([c]c(c([c])[O])[C]([C])[C]([C])[C])[C][O];219.1372:[c]1[c]c([c]c(c1[O])C2([C])[C][C][C][C]2[C])[C][O] 234.161979944 CNP0268346 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H4O-H]+;93.037:[C6H4O]+H+;95.0482:[C6H4O+2H]+H+;95.0864:[C7H12-H]+;107.0502:[C7H5O+H]+H+;111.0452:[C6H7O2]+;123.0439:[C7H7O2]+;125.0601:[C7H7O2+H]+H+;125.0955:[C8H11O+H]+H+;135.0786:[C9H8O+2H]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H13O]+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA RWMTZMQSBMDBRO 247.00924564091565 57.0694_99.9;79.0206_12.4;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 17 35 957 957_CNP0268346 0.8659462930222444 0.7552685274651197 InChI=1S/C15H22O2/c1-14(2)5-4-6-15(14,3)12-7-11(10-16)8-13(17)9-12/h7-9,16-17H,4-6,10H2,1-3H3 696.0;1672.0;348.0;696.0;896.0;796.0;808.0;1224.0;348.0;448.0;2020.0;1244.0;1156.0;1044.0;696.0;796.0;2020.0 2 57.0694:[C]([C])([C])[C];79.0206:[c]([c])[c]c([c])[O];93.037:[c]1[c][c][c]c([c]1)[O];95.0482:[c]1[c][c][c]c([c]1)[O];95.0864:[C]1[C][C][C]([C])[C]1[C];107.0502:c1([c][c][c]c([c]1)[O])[C];111.0452:c([c])([c]c([c])[O])[C][O];123.0439:c1([c][c][c]c([c]1)[O])[C][O];125.0601:c1([c][c][c]c([c]1)[O])[C][O];125.0955:[c]([c][c][O])[C]([C])[C]([C])[C];135.0786:[c]1[c]c([c]c([c]1)[O])[C]([C])[C];159.0807:[C]([C])[C]([C])c1[c]c([c]c([c]1)[O])[C];161.0962:[c]1[c]c([c]c([c]1)[O])[C]([C])[C]([C])[C];179.1064:[C]([C])[C]([C])c1[c]c([c]c([c]1)[O])[C][O];180.1092:[C]([C])[C]([C])c1[c]c([c]c([c]1)[O])[C][O];181.1119:[c]([c]c([c][c][C]([C])[C]([C])[C])[O])[C][O];219.1372:[C]1[C][C]C([C])(c2[c]c([c]c([c]2)[O])[C][O])[C]1[C] 234.161979944 CNP0425389 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H4O-H]+;93.037:[C6H4O]+H+;95.0482:[C6H4O+2H]+H+;95.0864:[C7H12-H]+;107.0502:[C7H5O+H]+H+;111.0452:[C6H7O2]+;123.0439:[C7H7O2]+;125.0601:[C7H7O2+H]+H+;125.0955:[C8H11O+H]+H+;135.0786:[C9H8O+2H]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H13O]+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA NQMYQHBIVGUVOA 247.00924564091565 57.0694_99.9;79.0206_12.4;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 17 35 957 957_CNP0425389 0.8513086182738133 0.7552626852559896 InChI=1S/C15H22O2/c1-10(2)14(16)8-6-12(4)13-7-5-11(3)9-15(13)17/h5,7,9,12,14,16-17H,1,6,8H2,2-4H3 696.0;1672.0;348.0;808.0;696.0;896.0;1572.0;348.0;708.0;1772.0;1572.0;348.0;1572.0;2036.0;1784.0;696.0;796.0;896.0 2 57.0694:[C][C][C][C];79.0206:[c][c][c][c][c][O];91.0535:[c]1[c]c([C])[c][c][c]1;93.037:[c]1[c][c][c]c([c]1)[O];95.0482:[c]1[c][c][c]c([c]1)[O];95.0864:[c]([c])[c][C]([C])[C][C];107.0502:[c]1[c]c([C])[c]c([c]1)[O];117.0714:[c]1[c]c([C])[c][c]c1[C][C];125.0601:[C]([C][C]([C])[c][c][O])[C][O];125.0955:[C]([C][C]([C])[c])[C]([C]=[C])[O];135.0786:[c]1[c]c([C])[c]c(c1[C][C])[O];141.0915:[C]([C][C]([C])c([c])[c][O])[C][O];157.121:[C]([C][C]([C])[c][c][O])[C]([C][C])[O];161.0962:[C]([C][C]([C])c([c])[c][O])[C]C(=[C])[C];179.1064:[c]1[c][c][c]c(c1[C]([C])[C][C][C][O])[O];180.1092:[c]1[c][c][c]c(c1[C]([C])[C][C][C][O])[O];181.1119:[c]1[c][c][c]c(c1[C]([C])[C][C][C][O])[O];219.1372:[c]1[c]c([C])[c]c(c1[C]([C])[C][C][C]([C]=[C])[O])[O] 234.161979944 CNP0122006 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H4O-H]+;91.0535:[C7H5+H]+H+;93.037:[C6H4O]+H+;95.0482:[C6H4O+2H]+H+;95.0864:[C7H10]+H+;107.0502:[C7H7O]+;117.0714:[C9H9]+;125.0601:[C7H11O2-2H]+;125.0955:[C8H12O]+H+;135.0786:[C9H11O]+;141.0915:[C8H12O2]+H+;157.121:[C9H14O2+2H]+H+;161.0962:[C11H15O-2H]+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H14O2+2H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA ZAAFPTURZUGYOT 247.00733495667868 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;117.0714_12.4;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;157.121_10.8;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 18 35 957 957_CNP0122006 0.8631649126859844 0.7552362839784724 InChI=1S/C15H22O2/c1-10-5-4-6-11(2)9-14-13(8-7-10)12(3)15(16)17-14/h9-10,13-14H,3-8H2,1-2H3 696.0;1516.0;348.0;1504.0;1516.0;1404.0;1044.0;1504.0;696.0;796.0;696.0;1404.0;1416.0;1492.0;1516.0;696.0;696.0;696.0 2 57.0694:[C]([C])([C])[C];79.0206:C(=[C])([C][C])[C]=O;91.0535:[C]([C])=[C][C][C][C]=[C];93.037:C(=[C])([C]([C])[C])[C]=O;95.0482:[C]([C])[C]C(=[C])[C]=O;95.0864:[C]([C][C]C([C])=[C])[C];107.0502:[C]([C])=[C][C]([C][C]=[C])[O];111.0452:C1(=[C])[C]([C])[C]OC1=O;123.0439:[C]([C])[C]1C(=[C])C(=O)O[C]1;125.0601:[C]([C])[C]1C(=[C])C(=O)O[C]1;125.0955:[C]([C])C([C])=[C][C]([C][C])[O];135.0786:C([C])([C])=[C][C][C]C(=[C])[C]=O;141.0915:[C][C][C]C([C])=[C][C]O[C]=O;161.0962:[C]([C])C([C])=[C][C][C]([C])C(=[C])[C]=O;179.1064:[C]([C])C([C])=[C][C]1[C]([C])C(=[C])C(=O)O1;180.1092:[C]([C])[C]([C])[C][C][C]1C(=[C])C(=O)O[C]1;181.1119:[C]([C])[C]([C])[C][C][C]1C(=[C])C(=O)O[C]1;219.1372:[C]1[C][C]C([C])=[C][C]2[C]([C][C][C]1)C(=[C])C(=O)O2 234.161979944 CNP0242011 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H4O-H]+;91.0535:[C7H8-H]+;93.037:[C6H6O-H]+;95.0482:[C6H7O]+;95.0864:[C7H11]+;107.0502:[C7H8O-H]+;111.0452:[C6H6O2]+H+;123.0439:[C7H8O2-H]+;125.0601:[C7H8O2]+H+;125.0955:[C8H12O]+H+;135.0786:[C9H10O]+H+;141.0915:[C8H11O2+H]+H+;161.0962:[C11H14O-H]+;179.1064:[C11H14O2]+H+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA DCNAVROPXHTJGM 246.99870046522784 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 18 35 957 957_CNP0242011 0.8001893667621666 0.755198552054324 InChI=1S/C15H22O2/c1-11-5-4-6-12(2)8-10-14(9-7-11)13(3)15(16)17/h5,8,14H,3-4,6-7,9-10H2,1-2H3,(H,16,17) 1060.0;1156.0;348.0;1144.0;1156.0;1056.0;796.0;1156.0;796.0;1044.0;796.0;1639.0;1056.0;1060.0;1520.0;1156.0;796.0;696.0;696.0 2 57.0694:[C]([C])[C][C];79.0206:C(=[C])([C][C])[C]=O;91.0535:[C]([C]=[C][C])[C][C]=[C];93.037:C(=[C])([C]([C])[C])[C]=O;95.0482:C(=[C])([C]([C])[C])[C]=O;95.0864:[C]([C][C])=C([C])[C][C];107.0502:[C]([C])[C]([C])C(=[C])[C]=O;111.0452:C(=[C])([C]([C])[C])C(=O)[O];123.0439:[C]([C]=[C])[C]C(=[C])C(=O)[O];125.0601:[C]([C])[C]([C])C(=[C])C(=O)[O];125.0955:[C]([C]=[C][C])[C]C(=[C])[C][O];135.0786:[C]([C]C([C])=[C])[C]C(=[C])[C]=O;141.0915:[C]([C][C][C])[C]C(=[C])C(=O)[O];159.0807:[C]([C]C([C])=[C])[C]([C][C])C(=[C])[C]=O;161.0962:[C]([C])C([C])=[C][C][C]([C])C(=[C])[C]=O;179.1064:[C]([C])C([C])=[C][C][C]([C])C(=[C])C(=O)[O];180.1092:[C]([C])C([C])=[C][C][C]([C])C(=[C])C(=O)[O];181.1119:[C]([C])C([C])=[C][C][C]([C])C(=[C])C(=O)[O];219.1372:[C]=1[C][C]C([C])=[C][C][C]([C][C][C]1)C(=[C])C(=O)[O] 234.161979944 CNP0253092 C15H22O2 57.0694:[C4H7+H]+H+;79.0206:[C5H4O-H]+;91.0535:[C7H8-H]+;93.037:[C6H6O-H]+;95.0482:[C6H6O]+H+;95.0864:[C7H12-H]+;107.0502:[C7H8O-H]+;111.0452:[C6H8O2-H]+;123.0439:[C7H7O2]+;125.0601:[C7H10O2-H]+;125.0955:[C8H10O+2H]+H+;135.0786:[C9H10O]+H+;141.0915:[C8H11O2+H]+H+;159.0807:[C11H13O-2H]+;161.0962:[C11H14O-H]+;179.1064:[C11H16O2-H]+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA IBJVPIJUFFVDBS 246.9863603056931 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 19 35 957 957_CNP0253092 0.7769866580211482 0.755198552054324 InChI=1S/C15H22O2/c1-10-5-4-6-11(2)9-13-12(8-7-10)15(13,3)14(16)17/h5,9,12-13H,4,6-8H2,1-3H3,(H,16,17) 1060.0;1156.0;348.0;1144.0;1156.0;1056.0;796.0;1156.0;796.0;1044.0;796.0;1639.0;1056.0;1060.0;1520.0;1156.0;796.0;696.0;696.0 2 57.0694:[C]([C])[C][C];79.0206:[C]1[C]C1([C])[C]=O;91.0535:[C]([C])=[C][C]1[C][C]1[C];93.037:[C]1([C])[C]C1([C])[C]=O;95.0482:[C]1([C])[C]C1([C])[C]=O;95.0864:[C]([C][C])=C([C])[C][C];107.0502:[C]([C])[C]1[C]C1([C])[C]=O;111.0452:[C]1([C])[C]C1([C])C(=O)[O];123.0439:[C]=[C][C]1[C]C1([C])C(=O)[O];125.0601:[C]([C])[C]1[C]C1([C])C(=O)[O];125.0955:[C]([C])=[C][C]1[C]C1([C])[C][O];135.0786:C([C])([C])=[C][C]1[C]C1([C])[C]=O;141.0915:[C]([C])[C]1[C]([C])C1([C])C(=O)[O];159.0807:[C]([C]C([C])=[C])[C]1[C]([C])C1([C])[C]=O;161.0962:[C]([C])C([C])=[C][C]1[C]([C])C1([C])[C]=O;179.1064:[C]([C])C([C])=[C][C]1[C]([C])C1([C])C(=O)[O];180.1092:[C]([C])C([C])=[C][C]1[C]([C])C1([C])C(=O)[O];181.1119:[C]([C])C([C])=[C][C]1[C]([C])C1([C])C(=O)[O];219.1372:[C]=1[C][C]C([C])=[C][C]2[C]([C][C][C]1)C2([C])C(=O)[O] 234.161979944 CNP0297679 C15H22O2 57.0694:[C4H7+H]+H+;79.0206:[C5H4O-H]+;91.0535:[C7H8-H]+;93.037:[C6H6O-H]+;95.0482:[C6H6O]+H+;95.0864:[C7H12-H]+;107.0502:[C7H8O-H]+;111.0452:[C6H8O2-H]+;123.0439:[C7H7O2]+;125.0601:[C7H10O2-H]+;125.0955:[C8H10O+2H]+H+;135.0786:[C9H10O]+H+;141.0915:[C8H11O2+H]+H+;159.0807:[C11H13O-2H]+;161.0962:[C11H14O-H]+;179.1064:[C11H16O2-H]+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA KEEBORUBZJYTIL 246.9863603056931 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 19 35 957 957_CNP0297679 0.7768298453142741 0.7548900422779362 InChI=1S/C15H22O2/c1-8(2)11-6-5-9(3)12-7-10(4)14(16)15(17)13(11)12/h7-9,11,16-17H,5-6H2,1-4H3 696.0;1684.0;348.0;1772.0;1920.0;2020.0;1244.0;1256.0;1572.0;696.0;2020.0;1772.0;1256.0;1920.0;2120.0;1156.0;1056.0;696.0;796.0;1572.0 2 57.0694:[C][C][C][C];79.0206:c([C])([c])[c][c][O];91.0535:[C]1[C][C]([C])[c][c][C]1;93.037:[c]([C])[c][c][c][c][O];95.0482:[c]([C])[c][c][c][c][O];95.0864:[C]([C][C][C])[C][C][C];107.0502:c1([C])[c][c][c]c([c]1)[O];111.0452:c([C])([c])c(c([c])[O])[O];123.0439:c1([C])[c][c][c]c(c1[O])[O];125.0601:[C]([C])([C])[C][c]c([c][O])[O];125.0955:[C]1[C][C]([C])[c]c([C]1)[c][O];135.0786:[C]([C])c1[c]c([C])[c]c([c]1)[O];141.0915:[C]([C])([C])[C]([C])[c]c([c][O])[O];157.121:[C]([C])[C]([C]([C])[C])[c]c([c][O])[O];159.0807:[C]([C])([C])[C]c1[c][c]c([C])[c]c1[O];161.0962:[C]([C])([C])[C]c1[c][c]c([C])[c]c1[O];179.1064:[C]([C])([C])[C]c1[c][c]c([C])c(c1[O])[O];180.1092:[C]([C])([C])[C]c1[c][c]c([C])c(c1[O])[O];181.1119:[C]([C])[C]([C]([C])[C])[c]c(c([c][C])[O])[O];219.1372:[C]1[C][C]([C])c2[c]c([C])c(c(c2[C]1[C][C])[O])[O] 234.161979944 CNP0171791 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H4O-H]+;91.0535:[C7H9-2H]+;93.037:[C6H5O]+;95.0482:[C6H5O+H]+H+;95.0864:[C7H13-2H]+;107.0502:[C7H4O+2H]+H+;111.0452:[C6H6O2]+H+;123.0439:[C7H6O2]+H+;125.0601:[C7H10O2-H]+;125.0955:[C8H10O+2H]+H+;135.0786:[C9H8O+2H]+H+;141.0915:[C8H12O2]+H+;157.121:[C9H14O2+2H]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H12O]+H+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H17O2]+;219.1372:[C14H19O2]+ UHFFFAOYSA RCPQXHOVRANRPD 246.8854627250748 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;157.121_10.8;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 20 35 957 957_CNP0171791 0.8643415596783526 0.7546944251625151 InChI=1S/C15H22O2/c1-12-5-6-13-15(11-16,17-13)9-4-8-14(2,3)10-7-12/h4,7-8,11,13H,5-6,9-10H2,1-3H3 696.0;1244.0;348.0;1244.0;1044.0;796.0;1244.0;696.0;796.0;696.0;1144.0;1244.0;1060.0;1244.0;696.0;696.0;696.0 2 57.0694:[C]([C])([C])[C];79.0206:[C]=[C][C][C]1[C]O1;93.037:[C]=[C][C][C]1[C]([C])O1;95.0482:[C]=[C][C][C]1[C]([C])O1;95.0864:[C](=[C][C])C([C])([C])[C];107.0502:[C]([C]C([C])=[C])[C]1[C]O1;111.0452:[C]=[C][C]C1([C]=O)[C]O1;123.0439:[C]=[C][C]C1([C]=O)[C]([C])O1;125.0601:[C]=[C][C]C1([C]=O)[C]([C])O1;125.0955:[C]([C]C([C])=[C])[C]1[C]([C])O1;135.0786:[C](=[C][C][C]1[C]([C])O1)[C]([C])[C];141.0915:[C]([C][C][C])[C]1C([C])([C]=O)O1;161.0962:[C]([C]C([C])=[C][C])[C]1[C]([C][C]=[C])O1;179.1064:[C]([C]C([C])=[C])[C]1C([C][C]=[C])([C]=O)O1;180.1092:[C](=[C][C]C1([C]=O)[C]([C])O1)C([C])([C])[C];181.1119:[C](=[C][C]C1([C]=O)[C]([C])O1)C([C])([C])[C];219.1372:[C]1[C][C]=[C][C]C([C])([C])[C]=[C][C]C2([C]=O)[C]1O2 234.161979944 CNP0265753 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H5O-2H]+;93.037:[C6H7O-2H]+;95.0482:[C6H7O]+;95.0864:[C7H12-H]+;107.0502:[C7H9O-2H]+;111.0452:[C6H6O2]+H+;123.0439:[C7H8O2-H]+;125.0601:[C7H8O2]+H+;125.0955:[C8H11O+H]+H+;135.0786:[C9H13O-2H]+;141.0915:[C8H11O2+H]+H+;161.0962:[C11H15O-2H]+;179.1064:[C11H14O2]+H+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA VVWHSNOLOHXZLS 246.82148649098383 57.0694_99.9;79.0206_12.4;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 17 35 957 957_CNP0265753 0.7856963544312137 0.7545608583998075 InChI=1S/C15H22O2/c1-5-15(4)8-6-7-13(9-12(3)17)14(15)11(2)10-16/h5,7,10,12,14,17H,1-2,6,8-9H2,3-4H3 1144.0;1408.0;348.0;1244.0;1044.0;1044.0;960.0;1044.0;1408.0;1308.0;1044.0;796.0;1060.0;796.0;696.0;796.0;696.0;696.0 2 57.0694:[C]([C])[C][C];79.0206:C(=[C])([C]=O)[C][C];91.0535:[C](=[C])[C]([C])[C][C]=[C];93.037:C(=[C])([C]=O)[C][C]=[C];95.0482:C(=[C])([C]=O)[C][C][C];95.0864:[C](=[C])[C]([C])[C][C][C];107.0502:C(=[C])([C]=O)[C]C(=[C])[C];123.0439:C(=[C])([C]=O)[C][C][C][C][O];125.0601:C(=[C])([C]=O)[C][C][C][C][O];125.0955:[C]([C][C])=C([C][C]([C])[O])[C];135.0786:[C](=[C])C([C])([C])[C]C(=[C])[C]=O;141.0915:C(=[C])([C]=O)[C][C][C][C]([C])[O];159.0807:[C](=[C])[C]1[C][C][C]=[C][C]1C(=[C])[C]=O;161.0962:[C](=[C])[C]1[C][C][C]=[C][C]1C(=[C])[C]=O;179.1064:[C]([C][C])=C([C][C]([C])[O])[C]C(=[C])[C]=O;180.1092:[C]([C][C])=C([C][C]([C])[O])[C]C(=[C])[C]=O;181.1119:[C]([C][C])=C([C][C]([C])[O])[C]C(=[C])[C]=O;219.1372:[C](=[C])C1([C])[C][C][C]=C([C][C][O])[C]1C(=[C])[C]=O 234.161979944 CNP0120534 C15H22O2 57.0694:[C4H7+H]+H+;79.0206:[C5H4O-H]+;91.0535:[C7H9-2H]+;93.037:[C6H5O]+;95.0482:[C6H7O]+;95.0864:[C7H11]+;107.0502:[C7H7O]+;123.0439:[C7H8O2-H]+;125.0601:[C7H8O2]+H+;125.0955:[C8H13O]+;135.0786:[C9H12O-H]+;141.0915:[C8H11O2+H]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H12O]+H+;179.1064:[C11H16O2-H]+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA YNDHZDUJGUCLCV 246.7778037157862 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 18 35 957 957_CNP0120534 0.7780973403238564 0.7544025176752622 InChI=1S/C15H22O2/c1-10(2)15(17)9-14(4)11(3)6-5-7-12(14)8-13(15)16/h8,11,17H,1,5-7,9H2,2-4H3 696.0;1156.0;348.0;1156.0;1056.0;1308.0;1320.0;796.0;1044.0;960.0;1144.0;1044.0;1756.0;1156.0;1056.0;696.0;796.0;896.0 2 57.0694:[C]([C])[C][C];79.0206:C(=[C])([C])[C][C]=O;93.037:C(=[C])([C])[C]([C])[C]=O;95.0482:C(=[C])([C])[C]([C])[C]=O;95.0864:[C]1[C][C][C][C]([C])[C]1;107.0502:C(=[C])([C])[C]([C])C([C])=O;111.0452:C(=[C])([C])C([C])([C]=O)[O];123.0439:[C]1=[C]C([C]([C][C]1[C])[O])=O;125.0601:C(=[C])([C])C([C])(C([C])=O)[O];125.0955:[C]([C][C][C]=[C][C]=O)[C][C];135.0786:[C]1[C][C]C(=[C][C]=O)[C]([C])[C]1;141.0915:C(=[C])([C])C([C][C][C])([C]=O)[O];159.0807:C(=[C])([C])[C]1[C][C]([C])C([C])=[C]C1=O;161.0962:C(=[C])([C])[C]1[C][C]([C])C([C])=[C]C1=O;179.1064:C(=[C])([C])C1([C][C]([C])C([C])=[C]C1=O)[O];180.1092:C(=[C])([C])C1([C][C]([C])C([C])=[C]C1=O)[O];181.1119:[C]1[C][C]C2=[C]C([C]([C]C2([C])[C]1)[O])=O;219.1372:[C]1[C][C]C2=[C]C(C([C]C2([C])[C]1[C])([C]=[C])[O])=O 234.161979944 CNP0366133 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H4O-H]+;93.037:[C6H6O-H]+;95.0482:[C6H6O]+H+;95.0864:[C7H10]+H+;107.0502:[C7H7O]+;111.0452:[C6H8O2-H]+;123.0439:[C7H7O2]+;125.0601:[C7H9O2]+;125.0955:[C8H11O+H]+H+;135.0786:[C9H11O]+;141.0915:[C8H11O2+H]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H12O]+H+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H14O2+2H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA FGQOEJHZXHQVOW 246.7260186598732 57.0694_99.9;79.0206_12.4;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 18 35 957 957_CNP0366133 0.7791171295591306 0.7541664782370917 InChI=1S/C15H22O2/c1-13(2)7-5-8-15(13,4)11-10-14(3,17)9-6-12(11)16/h6,9-10,17H,5,7-8H2,1-4H3 696.0;1044.0;348.0;1244.0;1044.0;796.0;808.0;896.0;348.0;448.0;1592.0;1256.0;1156.0;1056.0;696.0;796.0;1756.0 2 57.0694:[C]([C])([C])[C];79.0206:[C]=[C]C([C]=[C])=O;93.037:[C](=[C])C([C])([C]=[C])[O];95.0482:[C](=[C])C([C])([C]=[C])[O];95.0864:[C]1[C][C][C]([C])[C]1[C];107.0502:[C]1=[C]C([C]=[C][C]1[C])=O;111.0452:[C]1=[C]C([C]=[C][C]1[O])=O;123.0439:[C]1=[C]C([C]=[C]C1([C])[O])=O;125.0601:[C]1=[C]C([C]=[C]C1([C])[O])=O;125.0955:[C](=[C])C([C])([C]=[C][C][C])[O];135.0786:[C]1=[C]C(C(=[C][C]1[C])[C][C])=O;159.0807:[C]([C])[C]([C])C1=[C][C]([C])[C]=[C]C1=O;161.0962:[C]([C])[C]([C])C1=[C][C]([C])[C]=[C]C1=O;179.1064:[C]([C])[C]([C])C1=[C]C([C])([C]=[C]C1=O)[O];180.1092:[C]([C])[C]([C])C1=[C]C([C])([C]=[C]C1=O)[O];181.1119:C(=[C]C([C])([C])[O])([C]=O)[C]([C])[C]([C])[C];219.1372:[C]1[C][C]C([C])(C2=[C]C([C])([C]=[C]C2=O)[O])[C]1[C] 234.161979944 CNP0198045 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H3O]+;93.037:[C6H7O-2H]+;95.0482:[C6H7O]+;95.0864:[C7H12-H]+;107.0502:[C7H5O+H]+H+;111.0452:[C6H4O2+2H]+H+;123.0439:[C7H7O2]+;125.0601:[C7H7O2+H]+H+;125.0955:[C8H10O+2H]+H+;135.0786:[C9H8O+2H]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H12O]+H+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA IAHVMQAYDBMMQB 246.64882237610945 57.0694_99.9;79.0206_12.4;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 17 35 957 957_CNP0198045 0.7693976873518592 0.7541575323424157 InChI=1S/C15H22O2/c1-9-12(16)10-7-13(2,3)8-11(10)14(4,17)15(9)5-6-15/h9,17H,5-8H2,1-4H3 696.0;1244.0;348.0;1492.0;796.0;696.0;1044.0;1492.0;1244.0;1044.0;1144.0;1044.0;696.0;1156.0;1056.0;696.0;796.0;1144.0 2 57.0694:[C]([C])([C])[C];79.0206:[C]1[C][C]1[C][C]=O;93.037:[C]([C])C([C]=[C][C])=O;95.0482:[C]1[C][C]1[C]([C])[C]=O;95.0864:[C]=1[C]C([C])([C])[C][C]1;107.0502:C=1([C][C]([C])[C][C]1)[C]=O;111.0452:[C]([C])([C]=O)[C][C]([C])[O];123.0439:[C]1[C]C1([C][C]=O)[C]([C])[O];125.0601:[C]1[C]C1([C][C]=O)[C]([C])[O];125.0955:[C]=1[C][C]([C])[C]C1[C]([C])[O];135.0786:C=1([C]C([C])([C])[C][C]1)C([C])=O;141.0915:[C]1[C]C1([C]([C])[C]=O)[C]([C])[O];159.0807:[C]1[C]C12[C]([C])C([C]=C([C])[C]2[C])=O;161.0962:[C]1[C]C12[C]([C])C([C]=C([C])[C]2[C])=O;179.1064:[C]1[C]C12[C]([C])C([C]=C([C])C2([C])[O])=O;180.1092:[C]1[C]C12[C]([C])C([C]=C([C])C2([C])[O])=O;181.1119:C=1([C]C([C])([C])[C]C1[C]([C])[O])C([C])=O;219.1372:[C]1[C]C12[C]C(C=3[C]C([C])([C])[C]C3C2([C])[O])=O 234.161979944 CNP0356322 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H5O-2H]+;93.037:[C6H6O-H]+;95.0482:[C6H8O-H]+;95.0864:[C7H10]+H+;107.0502:[C7H7O]+;111.0452:[C6H8O2-H]+;123.0439:[C7H9O2-2H]+;125.0601:[C7H9O2]+;125.0955:[C8H11O+H]+H+;135.0786:[C9H11O]+;141.0915:[C8H12O2]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H12O]+H+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA DNFFXGIQBVWGGT 246.6458966369648 57.0694_99.9;79.0206_12.4;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 18 35 957 957_CNP0356322 0.7744355459024228 0.7539312923677461 InChI=1S/C15H22O2/c1-11-6-5-7-13(16)12(2)10-15(3,4)9-8-14(11)17/h8-11H,5-7H2,1-4H3 696.0;1244.0;348.0;1244.0;1244.0;796.0;960.0;1244.0;1044.0;1408.0;796.0;696.0;796.0;1060.0;1244.0;696.0;796.0;1060.0 2 57.0694:[C]([C])[C][C];79.0206:[C]=[C]C([C][C])=O;91.0535:[C](=[C])C([C])([C])[C]=[C];93.037:[C](=[C][C]([C])[C])[C]=O;95.0482:[C]=[C]C([C]([C])[C])=O;95.0864:[C]([C])=[C]C([C])([C])[C];107.0502:[C](=[C]C([C])=O)[C]([C])[C];111.0452:[C]([C][C][C]=O)[C][C]=O;123.0439:[C]([C][C][C]=O)[C]C([C])=O;125.0601:[C]([C][C][C]=O)[C]([C])[C]=O;125.0955:C([C])(=[C][C]([C])[C])C([C])=O;135.0786:[C](=[C])C([C])([C])[C]=C([C])[C]=O;141.0915:[C]([C][C][C]=O)[C]([C])C([C])=O;161.0962:[C](=[C]C([C][C])=O)C([C])([C])[C]=[C][C];179.1064:[C](=[C][C]=O)C([C])([C])[C]=C([C])C([C])=O;180.1092:[C](=[C][C]=O)C([C])([C])[C]=C([C])C([C])=O;181.1119:[C]([C][C]C(C([C])=[C])=O)[C]([C])C([C])=O;219.1372:[C]1[C][C]C(C([C])=[C]C([C])([C])[C]=[C]C([C]1)=O)=O 234.161979944 CNP0258244 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H5O-2H]+;91.0535:[C7H9-2H]+;93.037:[C6H7O-2H]+;95.0482:[C6H8O-H]+;95.0864:[C7H11]+;107.0502:[C7H9O-2H]+;111.0452:[C6H7O2]+;123.0439:[C7H8O2-H]+;125.0601:[C7H10O2-H]+;125.0955:[C8H12O]+H+;135.0786:[C9H12O-H]+;141.0915:[C8H11O2+H]+H+;161.0962:[C11H15O-2H]+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA NFDDZSDTJCSOCJ 246.57190525053105 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 18 35 957 957_CNP0258244 0.7631770256688978 0.7537109269930665 InChI=1S/C15H22O2/c1-9(2)11-5-6-15(4)12(7-11)10(3)13(16)8-14(15)17/h11-12,14,17H,1,3,5-8H2,2,4H3 1144.0;1056.0;348.0;1592.0;1392.0;796.0;1492.0;1392.0;1044.0;1044.0;1044.0;1056.0;1392.0;1592.0;1156.0;696.0;696.0;696.0 2 57.0694:[C][C][C][C];79.0206:[C](=[C])C([C][C])=O;93.037:C(=[C])([C][C])C([C])=O;95.0482:C(=[C])([C][C])C([C])=O;95.0864:[C][C][C]([C])C(=[C])[C];107.0502:C(=[C])([C][C]([C])[C])[C]=O;111.0452:C(=[C])([C])C([C][C][O])=O;123.0439:C1(=[C])[C][C][C]([C]C1=O)[O];125.0601:[C](=[C])C([C][C]([C][C])[O])=O;125.0955:[C]1[C][C][C][C]C1([C])[C][O];135.0786:C1(=[C])[C]C([C])([C])[C][C]C1=O;141.0915:[C]([C])C([C])([C])[C]([C][C]=O)[O];157.121:[C]([C])C([C])([C][C])[C]([C][C]=O)[O];161.0962:[C]([C])C1([C])[C]([C])C(=[C])C([C][C]1)=O;179.1064:[C]1[C][C][C][C]2C(=[C])C([C][C]([C]12)[O])=O;180.1092:[C]([C])C1([C])[C]([C])C(=[C])C([C][C]1[O])=O;181.1119:[C]([C])C1([C])[C]([C])C(=[C])C([C][C]1[O])=O;219.1372:[C]1[C][C]([C][C]2C(=[C])C([C][C](C12[C])[O])=O)[C]=[C] 234.161979944 CNP0144457 C15H22O2 57.0694:[C4H7+H]+H+;79.0206:[C5H3O]+;93.037:[C6H7O-2H]+;95.0482:[C6H7O]+;95.0864:[C7H12-H]+;107.0502:[C7H8O-H]+;111.0452:[C6H7O2]+;123.0439:[C7H7O2]+;125.0601:[C7H9O2]+;125.0955:[C8H13O]+;135.0786:[C9H10O]+H+;141.0915:[C8H12O2]+H+;157.121:[C9H14O2+2H]+H+;161.0962:[C11H14O-H]+;179.1064:[C11H14O2]+H+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA TVWICRWVMLENMA 246.49983514170805 57.0694_99.9;79.0206_12.4;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;157.121_10.8;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 18 35 957 957_CNP0144457 0.766074092825166 0.7536172870417323 InChI=1S/C15H22O2/c1-9-5-6-11-12-10(9)7-17-8-15(12,4)13(16)14(11,2)3/h7,9,13,16H,5-6,8H2,1-4H3 696.0;348.0;1756.0;1756.0;1492.0;1392.0;1392.0;1492.0;1756.0;1656.0;1392.0;1392.0;1392.0;1768.0;1156.0;796.0;696.0;796.0;1404.0 2 57.0694:[C][C][C][C];91.0535:[C]([C])([C])[C][C]=[C][C];93.037:[C]1=[C]O[C][C]([C])[C]1;95.0482:[C]=[C]C([C])([C])[C][O];95.0864:[C]([C])C(=[C])[C]([C])[C];107.0502:[C]1=[C]O[C][C]([C])C1=[C];111.0452:[C]=[C]O[C][C]([C])[C][O];123.0439:[C]1=[C]O[C]C([C])([C]1)[C][O];125.0601:[C]1=[C]O[C]C([C])([C]1)[C][O];125.0955:[C]([C])([C])[C]=[C]O[C][C][C];135.0786:[C]([C])([C])C(=[C]O[C])[C]=[C][C];141.0915:[C]([C])[C]=[C]O[C][C]([C])[C][O];157.121:[C]([C])C([C])([C])[C]([C]([C])[C][O])[O];159.0807:[C]1=[C]O[C]C2([C])C1=[C]C([C])([C])[C]2;161.0962:[C]1[C][C]([C])C2=[C]O[C][C]([C])C2=[C]1;179.1064:[C]1=[C]O[C]C2([C])C1=[C]C([C])([C])[C]2[O];180.1092:[C]1=[C]O[C]C2([C])C1=[C]C([C])([C])[C]2[O];181.1119:[C]([C])C1=[C]C([C])([C][O])[C](C1([C])[C])[O];219.1372:[C]1[C][C]C2=[C]O[C]C3([C])C2=C1C([C])([C])[C]3[O] 234.161979944 CNP0282717 C15H22O2 57.0694:[C4H8]+H+;91.0535:[C7H8-H]+;93.037:[C6H6O-H]+;95.0482:[C6H8O-H]+;95.0864:[C7H10]+H+;107.0502:[C7H6O]+H+;111.0452:[C6H8O2-H]+;123.0439:[C7H8O2-H]+;125.0601:[C7H8O2]+H+;125.0955:[C8H12O]+H+;135.0786:[C9H11O]+;141.0915:[C8H12O2]+H+;157.121:[C9H15O2+H]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H14O-H]+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H17O2]+;219.1372:[C14H19O2]+ UHFFFAOYSA FMUFYIFXWSUYSC 246.4692103600578 57.0694_99.9;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;157.121_10.8;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 19 35 957 957_CNP0282717 0.7746377882026979 0.7529189951853316 InChI=1S/C15H22O2/c1-14(2)6-10-11(7-14)13(17)15(3)5-4-9(8-16)12(10)15/h10-11,16H,4-8H2,1-3H3 696.0;1856.0;348.0;1156.0;1244.0;1044.0;796.0;1044.0;1044.0;1144.0;696.0;1144.0;1756.0;1156.0;1044.0;696.0;796.0;1492.0 2 57.0694:[C]([C])([C])[C];79.0206:C([C])([C])([C])[C]=O;91.0535:[C]1[C]C([C])=[C][C]1[C];93.037:[C]1[C]C([C][O])=[C][C]1;95.0482:[C]1[C]C([C][O])=[C][C]1;95.0864:[C]1[C]C([C])([C])[C][C]1;107.0502:[C]1[C][C]=[C]C1([C])[C]=O;123.0439:[C]1[C]C([C][O])=[C][C]1[C]=O;125.0601:[C]1[C]C([C][O])=[C][C]1[C]=O;125.0955:[C]1[C]C([C])([C])[C][C]1[C]=O;135.0786:[C]1[C][C]=C2[C][C]C(C12[C])=O;141.0915:[C]([C][C][C][O])[C]([C])C([C])=O;159.0807:[C]1[C]C([C])=C2[C][C]([C])C(C12[C])=O;161.0962:[C]1[C][C]=C2[C]([C])[C]([C])C(C12[C])=O;179.1064:[C]1[C]C([C][O])=C2[C][C]([C])C(C12[C])=O;180.1092:[C]1[C]C([C][O])=C2[C][C]([C])C(C12[C])=O;181.1119:[C]([C][O])=[C][C]1[C]C([C])([C])[C][C]1[C]=O;219.1372:[C]1[C]C([C][O])=C2[C]3[C][C]([C])[C][C]3C(C12[C])=O 234.161979944 CNP0072091 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H5O-2H]+;91.0535:[C7H8-H]+;93.037:[C6H7O-2H]+;95.0482:[C6H7O]+;95.0864:[C7H12-H]+;107.0502:[C7H7O]+;123.0439:[C7H7O2]+;125.0601:[C7H7O2+H]+H+;125.0955:[C8H12O]+H+;135.0786:[C9H9O+H]+H+;141.0915:[C8H11O2+H]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H13O]+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA HGQHREUJQQAMKD 246.2408352346363 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 18 35 957 957_CNP0072091 0.7714381801180682 0.7526459600500597 InChI=1S/C15H22O2/c1-8-5-11(16)15(4)12(8)9-6-14(2,3)7-10(9)13(15)17/h5,9-10,12-13,17H,6-7H2,1-4H3 696.0;1856.0;348.0;1539.0;1044.0;1144.0;796.0;796.0;1492.0;1044.0;1144.0;796.0;1392.0;1156.0;1056.0;696.0;796.0;1144.0 2 57.0694:[C]([C])([C])[C];79.0206:C([C])([C]([C])[C])=O;91.0535:C1([C])=[C][C][C]([C])[C]1;93.037:[C]1=[C]C([C]([C])[C]1)=O;95.0482:[C]1=[C]C([C]([C])[C]1)=O;95.0864:[C]1[C]C([C])([C])[C][C]1;107.0502:C1([C])=[C]C([C]([C])[C]1)=O;111.0452:[C]([C])[C]([C]([C])[C]=O)[O];123.0439:[C]1=[C]C(C([C])([C]1)[C][O])=O;125.0601:[C]1=[C]C(C([C])([C]1)[C][O])=O;125.0955:[C]1[C]C([C])([C])[C][C]1[C][O];135.0786:C1([C])=[C]C([C]([C])[C]1[C][C])=O;159.0807:C1([C])=[C]C(C2([C])[C]1[C][C]([C])[C]2)=O;161.0962:C1([C])=[C]C(C2([C])[C]1[C][C]([C])[C]2)=O;179.1064:C1([C])=[C]C(C2([C])[C]1[C][C]([C])[C]2[O])=O;180.1092:C1([C])=[C]C(C2([C])[C]1[C][C]([C])[C]2[O])=O;181.1119:[C]12[C][C]([C])[C][C]1[C](C([C])([C]=O)[C]2)[O];219.1372:[C]1=[C]C(C2([C])[C]1[C]3[C]C([C])([C])[C][C]3[C]2[O])=O 234.161979944 CNP0145370 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H5O-2H]+;91.0535:[C7H8-H]+;93.037:[C6H5O]+;95.0482:[C6H5O+H]+H+;95.0864:[C7H12-H]+;107.0502:[C7H8O-H]+;111.0452:[C6H8O2-H]+;123.0439:[C7H7O2]+;125.0601:[C7H7O2+H]+H+;125.0955:[C8H14O-H]+;135.0786:[C9H10O]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H12O]+H+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA XKOIZSBVTCBENR 246.1515395731008 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 18 35 957 957_CNP0145370 0.7714712519710962 0.7525287677755719 InChI=1S/C15H22O2/c1-10-9-17-13-8-15(16)6-4-5-11(2)14(15,3)7-12(10)13/h9,11,16H,4-8H2,1-3H3 696.0;796.0;348.0;2282.0;796.0;696.0;1920.0;796.0;1920.0;1656.0;1756.0;796.0;1392.0;2020.0;1156.0;1056.0;696.0;796.0;1756.0 2 57.0694:[C]([C])[C][C];79.0206:c1([C])[c]o[c][c]1;91.0535:c([C])([c])c([C])[c][C];93.037:c1([C])[c]oc([C])[c]1;95.0482:c1([C])[c]oc([C])[c]1;95.0864:[C]([C])([C])[C]([C])[C][c];107.0502:c1([C])[c]oc([C])c1[C];111.0452:[c]([C])[c]o[c][C][C][O];123.0439:[c]([C])[c]c([C][C][O])o[c];125.0601:[c]([C])[c]c([C][C][O])o[c];125.0955:[C]1[C][C][C]([C]([C])[C]1[C])[O];135.0786:c1([C])[c]oc([C])c1[C][C][C];141.0915:[C]([C])[C]([C][c]o[c][c][C])[O];159.0807:c1([C])[c]oc2[C][C]([C])[C]([C])[C]c12;161.0962:c1([C])[c]oc2[C][C]([C])[C]([C])[C]c12;179.1064:c1([C])[c]oc2[C]C([C])([C]([C])[C]c12)[O];180.1092:c1([C])[c]oc2[C]C([C])([C]([C])[C]c12)[O];181.1119:[C][C][C][C]([C]c(c([C])[c][C])o[c])[O];219.1372:[C]1[C][C]C2([C]c3c([C]C2([C])[C]1[C])[c][c]o3)[O] 234.161979944 CNP0141147 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H4O-H]+;91.0535:[C7H8-H]+;93.037:[C6H6O-H]+;95.0482:[C6H6O]+H+;95.0864:[C7H11]+;107.0502:[C7H8O-H]+;111.0452:[C6H7O2]+;123.0439:[C7H7O2]+;125.0601:[C7H7O2+H]+H+;125.0955:[C8H14O-H]+;135.0786:[C9H11O]+;141.0915:[C8H11O2+H]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H12O]+H+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA YGPYHQDJFQOKLN 246.11321204552152 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 19 35 957 957_CNP0141147 0.78523356106937 0.7522802548953502 InChI=1S/C15H22O2/c1-8-5-6-10(16)9-7-11(17)12-13(14(12,2)3)15(8,9)4/h7-8,10,12-13,16H,5-6H2,1-4H3 696.0;1244.0;348.0;1903.0;1408.0;796.0;1392.0;1492.0;1044.0;1492.0;1392.0;960.0;1144.0;1492.0;1156.0;1044.0;696.0;796.0;1492.0 2 57.0694:[C][C][C][C];79.0206:[C]1([C]=O)[C][C]1[C];91.0535:[C]([C])[C]1[C]C1([C])[C];93.037:C([C])([C]1[C][C]1[C])=O;95.0482:[C]1([C]=O)[C]C1([C])[C];95.0864:[C]([C])([C])[C]([C])[C]=[C];107.0502:[C]([C])[C]([C])[C]=[C][C]=O;111.0452:[C]([C])[C]([C]=[C][C]=O)[O];123.0439:[C]([C])[C]([C]=[C]C([C])=O)[O];125.0601:[C]([C])[C]([C]=[C]C([C])=O)[O];125.0955:[C]1[C][C]([C])[C]([C])[C][C]1[O];135.0786:[C]1=[C]C([C]2[C]([C]2[C])[C]1[C])=O;141.0915:[C]([C][C][C])[C]([C]=[C][C]=O)[O];159.0807:C1(=[C]C([C]2[C](C2([C])[C])[C]1[C])=O)[C];161.0962:[C]1=[C]C([C]2[C](C2([C])[C])C1([C])[C])=O;179.1064:C1(=[C]C([C]2[C](C2([C])[C])[C]1[C])=O)[C][O];180.1092:C1(=[C]C([C]2[C](C2([C])[C])[C]1[C])=O)[C][O];181.1119:[C]([C])([C])C([C])(C(=[C][C]=O)[C]([C])[O])[C];219.1372:[C]1[C][C]C2([C])C(=[C]C([C]3[C]2C3([C])[C])=O)[C]1[O] 234.161979944 CNP0230751 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H5O-2H]+;91.0535:[C7H9-2H]+;93.037:[C6H6O-H]+;95.0482:[C6H8O-H]+;95.0864:[C7H10]+H+;107.0502:[C7H8O-H]+;111.0452:[C6H7O2]+;123.0439:[C7H8O2-H]+;125.0601:[C7H8O2]+H+;125.0955:[C8H13O]+;135.0786:[C9H9O+H]+H+;141.0915:[C8H11O2+H]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H13O]+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA KDPNSOLPHGZUAY 246.03193634443855 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 19 35 957 957_CNP0230751 0.7750000008338115 0.7513182752666813 InChI=1S/C15H22O2/c1-8(2)11-6-5-9(3)13-12(16)7-10(4)15(17)14(11)13/h7-8,11,14-15,17H,5-6H2,1-4H3 696.0;1056.0;348.0;1244.0;1408.0;1044.0;1144.0;1392.0;1044.0;960.0;1060.0;1144.0;1256.0;1156.0;1044.0;696.0;796.0;1060.0 2 57.0694:[C]([C])([C])[C];79.0206:C([C])(=[C][C]=O)[C];91.0535:[C]1[C]C([C])=[C][C][C]1;93.037:C([C])([C])=[C]C([C])=O;95.0482:[C][C]C([C])=[C][C]=O;95.0864:[C]1[C]C([C])=[C][C][C]1;107.0502:[C]([C])=[C]C([C]=[C][C])=O;111.0452:C([C])(=[C][C]=O)[C]([C])[O];123.0439:C1([C])=[C]C([C][C][C]1[O])=O;125.0601:C1([C])=[C]C([C][C][C]1[O])=O;125.0955:[C]1[C]C([C])=[C][C]([C]1)[C][O];135.0786:[C]([C])=C1C([C]=C([C])[C][C]1)=O;159.0807:[C][C]C([C])=C1C([C]=C([C])[C][C]1)=O;161.0962:[C]1[C]C([C])=C(C([C]=[C][C])=O)[C][C]1;179.1064:[C][C]C([C])=C1C([C]=C([C])[C]([C]1)[O])=O;180.1092:[C][C]C([C])=C1C([C]=C([C])[C]([C]1)[O])=O;181.1119:[C]([C])([C])[C][C]1[C]C([C]=C([C])[C]1[O])=O;219.1372:[C]1[C]C([C])=C2C([C]=C([C])[C]([C]2[C]1[C][C])[O])=O 234.161979944 CNP0279155 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H3O]+;91.0535:[C7H9-2H]+;93.037:[C6H6O-H]+;95.0482:[C6H7O]+;95.0864:[C7H9+H]+H+;107.0502:[C7H7O]+;111.0452:[C6H7O2]+;123.0439:[C7H7O2]+;125.0601:[C7H7O2+H]+H+;125.0955:[C8H11O+H]+H+;135.0786:[C9H8O+2H]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H13O]+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA ACBFYIBCRVWZCU 245.71732259613776 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 18 35 957 957_CNP0279155 0.7801077910622499 0.7506952850056023 InChI=1S/C15H22O2/c1-9(2)11-5-7-15(4)8-6-12(16)10(3)13(15)14(11)17/h6,8-9,11,14,17H,5,7H2,1-4H3 696.0;1408.0;348.0;1492.0;1392.0;1392.0;1056.0;1144.0;1308.0;1539.0;1392.0;1492.0;1392.0;696.0;1156.0;1044.0;696.0;796.0;1308.0 2 57.0694:[C]([C])([C])[C];79.0206:C([C])(C([C])=O)=[C];91.0535:[C](=[C])[C]([C])[C]=[C][C];93.037:[C]=[C]C(C([C])=[C])=O;95.0482:[C](=[C][C]=O)[C]([C])[C];95.0864:[C][C][C]([C]([C])[C])[C];107.0502:[C]1=[C]C([C]=[C][C]1[C])=O;111.0452:C([C])(C([C])=O)=[C][C][O];117.0714:[C]1=[C][C]C([C])=[C]C1([C])[C];123.0439:[C]=[C]C(C([C])=[C][C][O])=O;125.0601:[C]=[C]C(C([C])=[C][C][O])=O;125.0955:[C]([C])([C])[C][C]([C]=[C][C])[O];135.0786:[C]1=[C]C(C([C])=[C]C1([C])[C])=O;159.0807:[C]([C])C1([C])[C]=[C]C(C([C])=C1[C])=O;161.0962:[C]([C][C])C1([C])[C]=[C]C(C([C])=[C]1)=O;179.1064:[C]([C])C1([C])[C]=[C]C(C([C])=C1[C][O])=O;180.1092:[C]([C])C1([C])[C]=[C]C(C([C])=C1[C][O])=O;181.1119:[C]([C])([C])[C]([C])[C]([C]=C([C])C([C])=O)[O];219.1372:[C]1[C][C]([C][C])[C](C2=C([C])C([C]=[C]C12[C])=O)[O] 234.161979944 CNP0320641 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H4O-H]+;91.0535:[C7H8-H]+;93.037:[C6H5O]+;95.0482:[C6H7O]+;95.0864:[C7H11]+;107.0502:[C7H5O+H]+H+;111.0452:[C6H6O2]+H+;117.0714:[C9H10-H]+;123.0439:[C7H7O2]+;125.0601:[C7H7O2+H]+H+;125.0955:[C8H13O]+;135.0786:[C9H10O]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H13O]+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA CCZQRKXKKUWSJV 245.5135747252352 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;117.0714_12.4;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 19 35 957 957_CNP0320641 0.7720211104680177 0.7506475761522658 InChI=1S/C15H22O2/c1-11-4-3-5-12(10-16)8-13-9-15(13,2)14(17)7-6-11/h4,8,10,13-14,17H,3,5-7,9H2,1-2H3 1060.0;1592.0;348.0;1244.0;1044.0;960.0;796.0;796.0;1044.0;1144.0;796.0;796.0;1592.0;1244.0;1044.0;796.0;696.0;696.0 2 57.0694:[C][C][C][C];79.0206:C([C])(=[C][C])[C]=O;91.0535:[C]([C])=[C][C]1[C][C]1[C];93.037:[C](=[C][C]1[C][C]1)[C]=O;95.0482:[C][C][C]C(=[C])[C]=O;95.0864:[C]([C][C])=C([C])[C][C];107.0502:[C](=[C][C]1[C][C]1[C])[C]=O;123.0439:[C](=[C][C]1[C][C]1[C][O])[C]=O;125.0601:[C](=[C][C]1[C][C]1[C][O])[C]=O;125.0955:[C]([C][C])=C([C])[C][C][C][O];135.0786:[C]([C])C(=[C][C]1[C][C]1[C])[C]=O;141.0915:[C](=[C][C][C]([C])[C]([C])[O])[C]=O;159.0807:[C]([C][C]C(=[C][C]1[C][C]1[C])[C]=O)=[C];161.0962:[C]([C][C]C(=[C][C]1[C][C]1[C])[C]=O)=[C];179.1064:[C]([C])C(=[C][C]1[C]C1([C])[C]([C])[O])[C]=O;180.1092:[C]([C])C(=[C][C]1[C]C1([C])[C]([C])[O])[C]=O;181.1119:[C]([C])C(=[C][C]1[C]C1([C])[C]([C])[O])[C]=O;219.1372:[C]=1[C][C]C(=[C][C]2[C]C2([C])[C]([C][C][C]1)[O])[C]=O 234.161979944 CNP0108751 C15H22O2 57.0694:[C4H7+H]+H+;79.0206:[C5H5O-2H]+;91.0535:[C7H9-2H]+;93.037:[C6H5O]+;95.0482:[C6H7O]+;95.0864:[C7H12-H]+;107.0502:[C7H8O-H]+;123.0439:[C7H7O2]+;125.0601:[C7H7O2+H]+H+;125.0955:[C8H14O-H]+;135.0786:[C9H12O-H]+;141.0915:[C8H10O2+2H]+H+;159.0807:[C11H13O-2H]+;161.0962:[C11H13O]+;179.1064:[C11H16O2-H]+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA HLMCIXCJYXTZPQ 245.4979716285292 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 18 35 957 957_CNP0108751 0.770448322501962 0.7506121559358336 InChI=1S/C15H22O2/c1-10(2)14(16)8-6-11(3)13-7-5-12(4)15(17)9-13/h5,13-14,16H,1,3,6-9H2,2,4H3 896.0;1244.0;348.0;1244.0;796.0;696.0;1044.0;1244.0;1291.0;348.0;348.0;1144.0;1156.0;696.0;696.0;696.0 2 57.0694:[C][C][C]=[C];79.0206:[C](=[C])[C][C][C]=O;91.0535:[C]([C]=[C][C])[C][C]=[C];93.037:[C]1[C]=[C]C([C][C]1)=O;95.0482:[C]1[C]=[C]C([C][C]1)=O;95.0864:[C][C]C(=[C])[C]([C])[C];107.0502:C(=[C])([C])[C]([C])[C][C]=O;117.0714:[C]1[C]=C([C])[C][C][C]1[C]=[C];125.0955:[C]([C][C]=[C])[C](C(=[C])[C])[O];135.0786:[C]1[C]=C([C])C([C][C]1[C]=[C])=O;141.0915:[C]([C]C(=[C])[C][C][C]=O)[C][O];161.0962:[C]([C]C(=[C])[C][C][C]=O)[C]C(=[C])[C];179.1064:[C]1[C]=[C]C([C][C]1C(=[C])[C][C][C][O])=O;180.1092:[C]([C]C(=[C])[C][C][C]=O)[C](C(=[C])[C])[O];181.1119:[C]([C]C(=[C])[C][C][C]=O)[C](C(=[C])[C])[O];219.1372:[C]1[C]=C([C])C([C][C]1C(=[C])[C][C][C]([C]=[C])[O])=O 234.161979944 CNP0351673 C15H22O2 57.0694:[C4H6+2H]+H+;79.0206:[C5H5O-2H]+;91.0535:[C7H9-2H]+;93.037:[C6H6O-H]+;95.0482:[C6H6O]+H+;95.0864:[C7H11]+;107.0502:[C7H9O-2H]+;117.0714:[C9H11-2H]+;125.0955:[C8H13O]+;135.0786:[C9H11O]+;141.0915:[C8H11O2+H]+H+;161.0962:[C11H14O-H]+;179.1064:[C11H14O2]+H+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA SXAYUEJYPDHZBO 245.4863875089436 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;117.0714_12.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 16 35 957 957_CNP0351673 0.7740283137577154 0.7504983351874985 InChI=1S/C15H22O2/c1-10(9-16)14(17)13-8-7-12-6-4-5-11(2)15(12,13)3/h6,11,13,16H,1,4-5,7-9H2,2-3H3 696.0;1144.0;348.0;1244.0;1156.0;1044.0;1144.0;1156.0;796.0;1592.0;796.0;1044.0;1492.0;1144.0;796.0;696.0;796.0;1392.0 2 57.0694:[C]([C])[C][C];79.0206:[C](=[C])C([C][C])=O;91.0535:[C]1[C][C]=[C][C]([C])[C]1;93.037:C(=[C])([C])C([C][C])=O;95.0482:[C]([C])[C]C([C]=[C])=O;95.0864:[C]1[C][C]=[C][C]([C])[C]1;107.0502:[C]([C])[C]C(C(=[C])[C])=O;111.0452:C(=[C])([C][O])C([C][C])=O;123.0439:C(=[C])([C][O])C([C][C][C])=O;125.0601:[C]([C])[C]C(C(=[C])[C][O])=O;135.0786:[C]([C])=C1[C][C][C]([C]=O)[C]1[C];141.0915:C(=[C])([C][O])C([C]([C])[C][C])=O;159.0807:[C]([C])=C1[C][C][C](C([C]=[C])=O)[C]1[C];161.0962:[C]1[C][C]=C2[C][C][C]([C]=O)C2([C])[C]1;179.1064:[C]1[C]C(=[C])[C]([C])[C]1C(C(=[C])[C][O])=O;180.1092:[C]1[C]C(=[C])[C]([C])[C]1C(C(=[C])[C][O])=O;181.1119:C(=[C])([C][O])C([C]([C])[C]([C])[C]([C])[C])=O;219.1372:[C]1[C][C]=C2[C][C][C](C(C(=[C])[C][O])=O)C2([C])[C]1 234.161979944 CNP0246564 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H4O-H]+;91.0535:[C7H9-2H]+;93.037:[C6H6O-H]+;95.0482:[C6H7O]+;95.0864:[C7H9+H]+H+;107.0502:[C7H8O-H]+;111.0452:[C6H8O2-H]+;123.0439:[C7H9O2-2H]+;125.0601:[C7H10O2-H]+;135.0786:[C9H11O]+;141.0915:[C8H11O2+H]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H14O-H]+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H17O2]+;219.1372:[C14H19O2]+ UHFFFAOYSA NEUJHRQRRDXWQD 245.4491626330721 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 18 35 957 957_CNP0246564 0.7711423651401529 0.7504567792276154 InChI=1S/C15H22O2/c1-8-12-11(16)7-15(12,4)10-6-14(2,3)5-9(10)13(8)17/h9-11,16H,5-7H2,1-4H3 696.0;1492.0;348.0;1156.0;1244.0;1044.0;796.0;1244.0;1392.0;1044.0;1144.0;696.0;1392.0;1156.0;1056.0;696.0;796.0;1392.0 2 57.0694:[C]([C])([C])[C];79.0206:C([C])(=[C])C([C])=O;91.0535:[C]([C])=C1[C][C][C]1[C];93.037:[C]1([C][C]([C])C1=[C])[O];95.0482:[C]1([C][C]([C])C1=[C])[O];95.0864:[C]1[C]C([C])([C])[C][C]1;107.0502:[C]1([C][C]([C])[C][C]1)[C]=O;111.0452:C([C])(=[C][C][O])C([C])=O;123.0439:[C]1([C][C]([C])C1=[C][C]=O)[O];125.0601:[C]1([C][C]([C])C1=[C][C]=O)[O];125.0955:[C]1([C]C([C])([C])[C][C]1)[C]=O;135.0786:C1([C])=[C]C([C])([C])[C][C]C1=O;159.0807:C1([C])=C2[C][C]C2([C])[C]([C])[C]C1=O;161.0962:C1([C])=C2[C][C]C2([C])[C]([C])[C]C1=O;179.1064:C1([C])=C2[C]([C]C2([C])[C]([C])[C]C1=O)[O];180.1092:C1([C])=C2[C]([C]C2([C])[C]([C])[C]C1=O)[O];181.1119:C([C])(=[C][C][O])C([C][C]C([C])([C])[C])=O;219.1372:[C]12[C]C([C])([C])[C][C]1C3([C])[C][C](C3=[C]C2=O)[O] 234.161979944 CNP0072979 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H4O-H]+;91.0535:[C7H8-H]+;93.037:[C6H7O-2H]+;95.0482:[C6H7O]+;95.0864:[C7H12-H]+;107.0502:[C7H9O-2H]+;111.0452:[C6H6O2]+H+;123.0439:[C7H7O2]+;125.0601:[C7H7O2+H]+H+;125.0955:[C8H12O]+H+;135.0786:[C9H10O]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H12O]+H+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA FLTXABKFGFSQRI 245.43557182936544 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 18 35 957 957_CNP0072979 0.7734619497496671 0.7504146566683769 InChI=1S/C15H22O2/c1-11-4-3-5-12(10-16)8-13-9-15(13,2)14(17)7-6-11/h8,10,13-14,17H,1,3-7,9H2,2H3 1508.0;1592.0;348.0;1244.0;1044.0;796.0;796.0;796.0;1044.0;1144.0;796.0;796.0;1592.0;1244.0;1044.0;796.0;696.0;696.0 2 57.0694:[C]([C][C])[C];79.0206:C([C])(=[C][C])[C]=O;91.0535:[C]([C])=[C][C]1[C][C]1[C];93.037:[C](=[C][C]1[C][C]1)[C]=O;95.0482:[C][C][C]C(=[C])[C]=O;95.0864:[C]([C][C])C(=[C])[C][C];107.0502:[C](=[C][C]1[C][C]1[C])[C]=O;123.0439:[C](=[C][C]1[C][C]1[C][O])[C]=O;125.0601:[C](=[C][C]1[C][C]1[C][O])[C]=O;125.0955:[C]([C][C])C(=[C])[C][C][C][O];135.0786:[C]([C])C(=[C][C]1[C][C]1[C])[C]=O;141.0915:[C](=[C][C][C]([C])[C]([C])[O])[C]=O;159.0807:[C]([C][C]C(=[C][C]1[C][C]1)[C]=O)[C]=[C];161.0962:[C]([C][C]C(=[C][C]1[C][C]1)[C]=O)[C]=[C];179.1064:[C]([C])C(=[C][C]1[C]C1([C])[C]([C])[O])[C]=O;180.1092:[C]([C])C(=[C][C]1[C]C1([C])[C]([C])[O])[C]=O;181.1119:[C]([C])C(=[C][C]1[C]C1([C])[C]([C])[O])[C]=O;219.1372:[C]1[C][C]C(=[C][C]2[C][C]2[C]([C][C]C1=[C])[O])[C]=O 234.161979944 CNP0136958 C15H22O2 57.0694:[C4H6+2H]+H+;79.0206:[C5H5O-2H]+;91.0535:[C7H9-2H]+;93.037:[C6H5O]+;95.0482:[C6H8O-H]+;95.0864:[C7H12-H]+;107.0502:[C7H8O-H]+;123.0439:[C7H7O2]+;125.0601:[C7H7O2+H]+H+;125.0955:[C8H14O-H]+;135.0786:[C9H12O-H]+;141.0915:[C8H10O2+2H]+H+;159.0807:[C11H13O-2H]+;161.0962:[C11H13O]+;179.1064:[C11H16O2-H]+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA MABVSCQSMXZRMB 245.42179572033456 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 18 35 957 957_CNP0136958 0.7732381954241407 0.7503159680276167 InChI=1S/C15H22O2/c1-9-4-6-12(8-11(3)15(16)17)14-10(2)5-7-13(9)14/h8-9,12-13H,4-7H2,1-3H3,(H,16,17) 696.0;1156.0;348.0;1244.0;1156.0;1056.0;1144.0;1156.0;796.0;1756.0;796.0;1156.0;1144.0;1156.0;1056.0;696.0;796.0;1060.0 2 57.0694:[C][C][C][C];79.0206:C([C])(=[C][C])[C]=O;91.0535:[C]1[C]C([C])=[C][C]1[C];93.037:C([C])(=[C][C][C])[C]=O;95.0482:C([C])(=[C][C][C])[C]=O;95.0864:[C]1[C]C([C])=[C][C]1[C];107.0502:[C]([C])[C][C]=C([C])[C]=O;111.0452:C([C])(=[C][C][C])C(=O)[O];123.0439:C([C])(=[C][C]([C])[C])C(=O)[O];125.0601:[C]([C])[C][C]=C([C])C(=O)[O];135.0786:[C]([C][C][C])[C][C]=C([C])[C]=O;141.0915:[C]([C][C])[C][C]=C([C])C(=O)[O];159.0807:[C]1[C]C([C])=C([C][C]=C([C])[C]=O)[C]1;161.0962:[C]1[C]C([C])=C([C][C]=C([C])[C]=O)[C]1;179.1064:[C]1[C]C([C])=C([C][C]=C([C])C(=O)[O])[C]1;180.1092:[C]1[C]C([C])=C([C][C]=C([C])C(=O)[O])[C]1;181.1119:[C]1[C][C]([C])[C][C][C]1[C]=C([C])C(=O)[O];219.1372:[C]1[C][C][C]2[C][C]C([C])=C2[C]1[C]=C([C])C(=O)[O] 234.161979944 CNP0192242 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H4O-H]+;91.0535:[C7H9-2H]+;93.037:[C6H6O-H]+;95.0482:[C6H6O]+H+;95.0864:[C7H9+H]+H+;107.0502:[C7H8O-H]+;111.0452:[C6H8O2-H]+;123.0439:[C7H8O2-H]+;125.0601:[C7H10O2-H]+;135.0786:[C9H12O-H]+;141.0915:[C8H11O2+H]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H12O]+H+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA FEBNTWHYQKGEIQ 245.38951977367316 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 18 35 957 957_CNP0192242 0.7683073214958591 0.7499150042567572 InChI=1S/C15H22O2/c1-9-5-6-12-10(2)13(16)14(17)11(3)15(12,4)8-7-9/h7,11,14,17H,5-6,8H2,1-4H3 1060.0;1592.0;348.0;1856.0;1520.0;1320.0;1392.0;1492.0;1392.0;1592.0;1392.0;1592.0;1044.0;1308.0;1856.0;1244.0;1044.0;796.0;696.0;696.0 2 57.0694:[C][C][C][C];79.0206:C([C])(=[C][C])[C]=O;91.0535:[C]([C]=[C][C])[C]([C])[C];93.037:[C]([C])C([C][C][C])=O;95.0482:[C]([C])C([C][C][C])=O;95.0864:[C]([C])=C([C])[C]([C])[C];107.0502:C([C])(=[C][C]([C])[C])[C]=O;111.0452:C([C])(=[C][C])C([C][O])=O;123.0439:C([C])(=[C])C([C]([C][C])[O])=O;125.0601:C([C])(=[C])C([C]([C][C])[O])=O;125.0955:C([C])(=C([C])[C]([C])[C])[C]=O;135.0786:[C]([C]C([C])=[C])[C]=C([C])[C]=O;141.0915:[C]([C])C([C]([C]([C])[C][C])[O])=O;157.121:[C]([C])C([C]([C]([C])[C]([C])[C])[O])=O;159.0807:[C]1[C][C]=[C][C][C]([C])C1=C([C])[C]=O;161.0962:[C]1[C][C]=[C][C][C]([C])C1=C([C])[C]=O;179.1064:C1([C])=C([C])C([C])([C])[C]([C])[C](C1=O)[O];180.1092:C1([C])=C([C])C([C])([C])[C]([C])[C](C1=O)[O];181.1119:C1([C])=C([C])C([C])([C])[C]([C])[C](C1=O)[O];219.1372:[C]1[C][C]=[C][C]C2([C])[C]([C])[C](C(C([C])=C12)=O)[O] 234.161979944 CNP0189164 C15H22O2 57.0694:[C4H7+H]+H+;79.0206:[C5H5O-2H]+;91.0535:[C7H9-2H]+;93.037:[C6H7O-2H]+;95.0482:[C6H7O]+;95.0864:[C7H10]+H+;107.0502:[C7H8O-H]+;111.0452:[C6H7O2]+;123.0439:[C7H9O2-2H]+;125.0601:[C7H9O2]+;125.0955:[C8H10O+2H]+H+;135.0786:[C9H11O]+;141.0915:[C8H12O2]+H+;157.121:[C9H14O2+2H]+H+;159.0807:[C11H13O-2H]+;161.0962:[C11H13O]+;179.1064:[C11H16O2-H]+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA FUPXAIKSURJKNB 245.25838527651388 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;157.121_10.8;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 20 35 957 957_CNP0189164 0.7771774463345447 0.7498948010943411 InChI=1S/C15H22O2/c1-10-5-4-6-11(14(16)17)9-13-12(8-7-10)15(13,2)3/h5,9,12-13H,4,6-8H2,1-3H3,(H,16,17) 1060.0;1156.0;348.0;1144.0;1320.0;1420.0;796.0;1320.0;960.0;1044.0;960.0;1639.0;1056.0;1060.0;1520.0;1156.0;796.0;696.0;696.0 2 57.0694:[C][C][C][C];79.0206:[C]([C])C(=[C])[C]=O;91.0535:[C]([C][C][C]=[C])=[C][C];93.037:[C][C][C]C(=[C])[C]=O;95.0482:[C][C][C]C(=[C])[C]=O;95.0864:[C]([C])[C]1[C]C1([C])[C];107.0502:[C]([C][C][C][C]=O)=[C][C];111.0452:[C][C][C]C(=[C])C(=O)[O];123.0439:[C]([C][C]C(=[C])C(=O)[O])=[C];125.0601:[C]([C][C][C]C(=O)[O])=[C][C];125.0955:[C]([C][C]C(=[C])[C][O])=[C][C];135.0786:C([C])(=[C][C]1[C]C1([C])[C])[C]=O;141.0915:[C]([C][C][C]C(=O)[O])=C([C])[C];159.0807:[C][C][C]C(=[C][C]1[C]C1([C])[C])[C]=O;161.0962:[C]([C])C(=[C][C]1[C]([C])C1([C])[C])[C]=O;179.1064:[C]([C])C(=[C][C]1[C]([C])C1([C])[C])C(=O)[O];180.1092:[C]([C])C(=[C][C]1[C]([C])C1([C])[C])C(=O)[O];181.1119:[C]([C])C(=[C][C]1[C]([C])C1([C])[C])C(=O)[O];219.1372:[C]=1[C][C]C(=[C][C]2[C]([C][C][C]1)C2([C])[C])C(=O)[O] 234.161979944 CNP0207793 C15H22O2 57.0694:[C4H7+H]+H+;79.0206:[C5H4O-H]+;91.0535:[C7H8-H]+;93.037:[C6H5O]+;95.0482:[C6H5O+H]+H+;95.0864:[C7H12-H]+;107.0502:[C7H7O]+;111.0452:[C6H7O2]+;123.0439:[C7H7O2]+;125.0601:[C7H9O2]+;125.0955:[C8H10O+2H]+H+;135.0786:[C9H10O]+H+;141.0915:[C8H11O2+H]+H+;159.0807:[C11H13O-2H]+;161.0962:[C11H14O-H]+;179.1064:[C11H16O2-H]+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA BBGNZFMMXLMZRC 245.2517778677229 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 19 35 957 957_CNP0207793 0.772444360372118 0.7494701718837218 InChI=1S/C15H22O2/c1-9(2)11-5-6-15(4)12(7-11)10(3)13(16)8-14(15)17/h11,14,17H,1,5-8H2,2-4H3 1144.0;1420.0;348.0;1592.0;1392.0;796.0;1492.0;1392.0;1044.0;1144.0;1308.0;1056.0;1592.0;1856.0;1156.0;696.0;696.0;696.0 2 57.0694:[C][C][C][C];79.0206:[C]([C])C([C][C])=O;93.037:C([C])(=[C][C])C([C])=O;95.0482:C([C])(=[C][C])C([C])=O;95.0864:[C][C][C]([C])C(=[C])[C];107.0502:C([C])(=[C][C]([C])[C])[C]=O;111.0452:C([C])(=[C])C([C][C][O])=O;123.0439:[C]1=[C]C([C][C]([C]1[C])[O])=O;125.0601:[C]1=[C]C([C][C]([C]1[C])[O])=O;125.0955:[C]1[C][C][C][C]C1([C])[C][O];135.0786:C1([C])=[C]C([C])([C])[C][C]C1=O;141.0915:C([C])(=[C]C([C])([C])[C][O])[C]=O;157.121:[C]([C])[C]([C])[C]([C]C([C][C])=O)[O];161.0962:[C]([C])C1([C])C([C])=C([C])C([C][C]1)=O;179.1064:[C]1[C][C][C]C2=[C]C([C][C](C12[C])[O])=O;180.1092:[C]([C])C1([C])C([C])=C([C])C([C][C]1[O])=O;181.1119:[C]([C])C1([C])C([C])=C([C])C([C][C]1[O])=O;219.1372:[C]1[C][C]([C]C2=C([C])C([C][C](C12[C])[O])=O)[C]=[C] 234.161979944 CNP0235002 C15H22O2 57.0694:[C4H7+H]+H+;79.0206:[C5H4O-H]+;93.037:[C6H7O-2H]+;95.0482:[C6H7O]+;95.0864:[C7H12-H]+;107.0502:[C7H8O-H]+;111.0452:[C6H7O2]+;123.0439:[C7H7O2]+;125.0601:[C7H7O2+H]+H+;125.0955:[C8H12O]+H+;135.0786:[C9H10O]+H+;141.0915:[C8H10O2+2H]+H+;157.121:[C9H14O2+2H]+H+;161.0962:[C11H14O-H]+;179.1064:[C11H14O2]+H+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA MROVETGJOLYNJI 245.11290363004716 57.0694_99.9;79.0206_12.4;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;157.121_10.8;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 18 35 957 957_CNP0235002 0.7765066298164359 0.7494322567493272 InChI=1S/C15H22O2/c1-9-5-7-13-11(3)14(8-6-10(2)16)17-12(4)15(9)13/h6,8-9,12-13,15H,5,7H2,1-4H3 696.0;1256.0;348.0;1551.0;1056.0;1156.0;1056.0;808.0;1156.0;808.0;708.0;808.0;1044.0;1856.0;1160.0;696.0;796.0;1492.0 2 57.0694:[C][C][C][C];79.0206:[C](=[C])C(=[C][C])[O];91.0535:[C](=[C][C][C])[C]=[C][C];93.037:[C](=[C][C]=O)[C]=[C][C];95.0482:[C](=[C][C]=O)[C]=[C][C];95.0864:[C]1[C][C][C]([C][C])[C]1;107.0502:[C](=[C]C([C])=O)[C]=[C][C];111.0452:[C](=[C][C]=O)C(=[C][C])[O];123.0439:[C](=[C]C([C])=O)C(=[C][C])[O];125.0601:[C](=[C]C([C])=O)C(=[C][C])[O];125.0955:[C]1[C][C]([C])[C]([C]([C])[O])[C]1;135.0786:[C](=[C])C1=C([C])[C][C][C]([C])O1;141.0915:[C](=[C]C([C])=O)[C]O[C]([C])[C];161.0962:[C]1[C][C][C]2[C]([C])OC([C])=C([C])[C]12;179.1064:[C](=[C]C([C])=O)C1=C([C])[C][C][C]([C])O1;180.1092:[C](=[C]C([C])=O)C1=C([C])[C][C][C]([C])O1;181.1119:[C](=[C]C([C])=O)C(=C([C])[C][C])O[C][C];219.1372:[C]1[C][C][C]2[C]([C])OC([C]=[C]C([C])=O)=C([C])[C]12 234.161979944 CNP0277513 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H5O-2H]+;91.0535:[C7H8-H]+;93.037:[C6H5O]+;95.0482:[C6H5O+H]+H+;95.0864:[C7H11]+;107.0502:[C7H8O-H]+;111.0452:[C6H5O2+H]+H+;123.0439:[C7H8O2-H]+;125.0601:[C7H8O2]+H+;125.0955:[C8H14O-H]+;135.0786:[C9H11O]+;141.0915:[C8H10O2+2H]+H+;161.0962:[C11H15O-2H]+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA SRSZWWZBWAHJNN 245.10050355192317 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 18 35 957 957_CNP0277513 0.7818930977026747 0.7493529581318319 InChI=1S/C15H22O2/c1-8(2)15-12-5-10(4)13(16)7-11(12)9(3)6-14(15)17/h5,7-9,14-17H,6H2,1-4H3 696.0;348.0;1256.0;1144.0;1572.0;2020.0;696.0;1056.0;1672.0;1572.0;696.0;2120.0;1256.0;1056.0;796.0;696.0;796.0;1572.0 2 57.0694:[C]([C])([C])[C];91.0535:c1([C])[c][c][c][c][c]1;93.037:[c]1[c][c][c][c]c1[O];95.0482:c([C])([c][c])c([c])[O];95.0864:[C]([C])([C])[C]c([c])[c];107.0502:c1([C])[c][c][c][c]c1[O];117.0714:[C]([C])c1[c][c]c([C])[c][c]1;125.0601:[C]([C])([C][C][O])[c][c][c][O];125.0955:[C]([C])([C])[C]([c][c])[C]([C])[O];135.0786:[C]([C])c1[c]c(c([C])[c][c]1)[O];141.0915:[C]([C])([C][C][O])c([c][c][O])[c];157.0608:[C]([C])([C][C][O])c1[c][c]c([C])[c][c]1;159.0807:[C]([C])([C][C][O])c1[c][c]c([C])[c][c]1;161.0962:[C]([C])([C])[C]c1[c]c([C])c([c][c]1)[O];179.1064:[C]([C])([C][C][O])c1[c]c(c([C])[c][c]1)[O];180.1092:[C]([C])([C][C][O])c1[c]c(c([C])[c][c]1)[O];181.1119:[C]([C])([C])[C]([c][c]c([C])c([c])[O])[C][O];219.1372:[C]([C])[C]1c2[c]c([C])c([c]c2[C]([C])[C][C]1[O])[O] 234.161979944 CNP0315807 C15H22O2 57.0694:[C4H8]+H+;91.0535:[C7H4+2H]+H+;93.037:[C6H3O+H]+H+;95.0482:[C6H6O]+H+;95.0864:[C7H9+H]+H+;107.0502:[C7H6O]+H+;117.0714:[C9H8]+H+;125.0601:[C7H10O2-H]+;125.0955:[C8H13O]+;135.0786:[C9H10O]+H+;141.0915:[C8H10O2+2H]+H+;157.0608:[C11H11O-2H]+;159.0807:[C11H11O]+;161.0962:[C11H14O-H]+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA RKVZRTDMSVXBGL 245.07456907832125 57.0694_99.9;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;117.0714_12.4;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;157.0608_11.1;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 18 35 957 957_CNP0315807 0.8614020760060989 0.749304569189528 InChI=1S/C15H22O2/c1-9-8-17-14-11(9)7-15(3)10(2)5-4-6-12(15)13(14)16/h8,10,12-13,16H,4-7H2,1-3H3 696.0;796.0;348.0;796.0;696.0;1044.0;1056.0;696.0;796.0;696.0;1044.0;2020.0;1156.0;1056.0;696.0;796.0;1492.0 2 57.0694:[C]([C])[C][C];79.0206:c1([C])[c]o[c][c]1;93.037:c1([C])[c]o[c]c1[C];95.0482:c1([C])[c]o[c]c1[C];95.0864:[C]1[C][C][C][C]([C])[C]1;107.0502:c1([C])[c]oc(c1[C])[C];111.0452:c1([C])[c]oc([c]1)[C][O];123.0439:c1([C])[c]oc(c1[C])[C][O];125.0601:c1([C])[c]oc(c1[C])[C][O];125.0955:[C]1[C][C][C]([C][O])[C]([C])[C]1;141.0915:[C]([C])[C][C]([c]o[c][c][C])[O];159.0807:c1([C])[c]oc2c1[C][C]([C])[C]([C])[C]2;161.0962:c1([C])[c]oc2c1[C][C]([C])[C]([C])[C]2;179.1064:c1([C])[c]oc2c1[C][C]([C])[C]([C])[C]2[O];180.1092:c1([C])[c]oc2c1[C][C]([C])[C]([C])[C]2[O];181.1119:c1([C])[c]oc(c1[C][C]([C])[C][C])[C][O];219.1372:[C]1[C][C][C]2[C](c3c([C]C2([C])[C]1[C])[c][c]o3)[O] 234.161979944 CNP0202391 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H4O-H]+;93.037:[C6H6O-H]+;95.0482:[C6H6O]+H+;95.0864:[C7H11]+;107.0502:[C7H6O]+H+;111.0452:[C6H6O2]+H+;123.0439:[C7H8O2-H]+;125.0601:[C7H8O2]+H+;125.0955:[C8H13O]+;141.0915:[C8H11O2+H]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H12O]+H+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA FYJIYZRXJNERQZ 245.0587435597127 57.0694_99.9;79.0206_12.4;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 17 35 957 957_CNP0202391 0.7856311469006949 0.7492771552097853 InChI=1S/C15H22O2/c1-10-4-12(8-16)13(9-17)5-11-6-15(2,3)7-14(10)11/h4-5,8,10-11,14,17H,6-7,9H2,1-3H3 696.0;1044.0;348.0;1056.0;1256.0;796.0;1044.0;696.0;1044.0;960.0;1392.0;1044.0;1856.0;1156.0;1044.0;696.0;796.0;1492.0 2 57.0694:[C]([C])([C])[C];79.0206:C(=[C])([C]=O)[C]=[C];93.037:C(=[C])([C]=O)C(=[C])[C];95.0482:C(=[C])([C]=O)C(=[C])[C];95.0864:[C]1[C]C([C])([C])[C][C]1;107.0502:[C]([C])[C]=C([C]=O)[C]=[C];111.0452:C(=[C])([C]=O)C(=[C])[C][O];123.0439:[C][C]=C([C]=O)C(=[C])[C][O];125.0601:[C]([C])[C]=C([C]=O)[C][C][O];125.0955:[C]([C])[C][C]([C]=[C][C][O])[C];135.0786:[C]1([C])[C]=[C]C(=[C][C][C]1)[C][O];141.0915:[C]([C])([C]=C([C]=O)[C][C][O])[C];159.0807:[C]1([C])[C]=C([C]=O)C(=[C][C][C]1[C])[C];161.0962:[C]1([C])[C]=C([C]=O)[C]=[C][C]([C])[C]1[C];179.1064:[C]1([C])[C]=C([C]=O)C(=[C][C][C]1[C])[C][O];180.1092:[C]1([C])[C]=C([C]=O)C(=[C][C][C]1[C])[C][O];181.1119:[C]([C]=C([C][O])C(=[C])[C]=O)[C][C]([C])[C];219.1372:[C]1[C]=C([C]=O)C(=[C][C]2[C]C([C])([C])[C][C]12)[C][O] 234.161979944 CNP0138081 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H2O]+H+;93.037:[C6H4O]+H+;95.0482:[C6H4O+2H]+H+;95.0864:[C7H12-H]+;107.0502:[C7H6O]+H+;111.0452:[C6H6O2]+H+;123.0439:[C7H7O2]+;125.0601:[C7H9O2]+;125.0955:[C8H12O]+H+;135.0786:[C9H11O]+;141.0915:[C8H10O2+2H]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H13O]+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA VLSLDDINWGVCNM 245.04977786577732 57.0694_99.9;79.0206_12.4;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 18 35 957 957_CNP0138081 0.7695541867302828 0.7487774098297706 InChI=1S/C15H22O2/c1-9-8-17-12-7-11-6-4-5-10(2)15(11,3)14(16)13(9)12/h8,10-11,14,16H,4-7H2,1-3H3 696.0;796.0;348.0;796.0;696.0;1044.0;1156.0;696.0;796.0;696.0;1044.0;1656.0;1156.0;1056.0;696.0;796.0;1492.0 2 57.0694:[C]([C])[C][C];79.0206:c1([C])[c]o[c][c]1;93.037:c1([C])[c]oc([C])[c]1;95.0482:c1([C])[c]oc([C])[c]1;95.0864:[C]1[C][C][C][C]([C])[C]1;107.0502:c1([C])[c]oc([C])c1[C];111.0452:c1([C])[c]o[c]c1[C][O];123.0439:c1([C])[c]oc([C])c1[C][O];125.0601:c1([C])[c]oc([C])c1[C][O];125.0955:[C]1[C][C][C]C([C])([C]1)[C][O];135.0786:[C]([C])[C][C]c([c][c][C])o[c];159.0807:c1([C])[c]oc2[C][C]([C])[C]([C])[C]c12;161.0962:c1([C])[c]oc2[C][C]([C])[C]([C])[C]c12;179.1064:c1([C])[c]oc2[C][C]([C])[C]([C])[C](c12)[O];180.1092:c1([C])[c]oc2[C][C]([C])[C]([C])[C](c12)[O];181.1119:c1([C])[c]o[c]c1[C]([C]([C])[C]([C])[C])[O];219.1372:[C]1[C][C][C]2[C]c3c([c][c]o3)[C](C2([C])[C]1[C])[O] 234.161979944 CNP0403633 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H4O-H]+;93.037:[C6H6O-H]+;95.0482:[C6H6O]+H+;95.0864:[C7H11]+;107.0502:[C7H5O+H]+H+;111.0452:[C6H6O2]+H+;123.0439:[C7H8O2-H]+;125.0601:[C7H8O2]+H+;125.0955:[C8H13O]+;135.0786:[C9H11O]+;159.0807:[C11H12O-H]+;161.0962:[C11H12O]+H+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA ANKFPIBCTISOBX 244.88633701680635 57.0694_99.9;79.0206_12.4;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 17 35 957 957_CNP0403633 0.7842597921008473 0.7486109386579468 InChI=1S/C15H22O2/c1-10-8-13(17)11(9-12(10)16)15(4)7-5-6-14(15,2)3/h8-9,16-17H,5-7H2,1-4H3 696.0;1684.0;348.0;1584.0;1572.0;796.0;808.0;896.0;348.0;448.0;2020.0;1256.0;1156.0;1056.0;696.0;796.0;1672.0 2 57.0694:[C]([C])([C])[C];79.0206:c([C])([c][c][O])[c];93.037:c([C])([c][c][O])[c][c];95.0482:[c]([C])[c]c([c][c])[O];95.0864:[C]1[C][C][C]([C])[C]1[C];107.0502:c1([C])[c]c([c][c][c]1)[O];111.0452:[c]1[c]c([c][c]c1[O])[O];123.0439:c1([C])[c]c([c][c]c1[O])[O];125.0601:c1([C])[c]c([c][c]c1[O])[O];125.0955:c([c])([c][C]([C])[C]([C])[C])[O];135.0786:c1([C])[c]c(c([c][c]1)[C][C])[O];159.0807:[C]([C])[C]([C])c1[c][c]c([C])[c]c1[O];161.0962:[C]([C])[C]([C])c1[c][c]c([C])[c]c1[O];179.1064:[C]([C])[C]([C])c1[c]c(c([C])[c]c1[O])[O];180.1092:[C]([C])[C]([C])c1[c]c(c([C])[c]c1[O])[O];181.1119:[C]1[C][C]C([C])(c([c][c][O])[c][O])[C]1[C];219.1372:[C]1[C][C]C([C])(c2[c]c([c][c]c2[O])[O])C1([C])[C] 234.161979944 CNP0112488 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H4O-H]+;93.037:[C6H5O]+;95.0482:[C6H6O]+H+;95.0864:[C7H12-H]+;107.0502:[C7H5O+H]+H+;111.0452:[C6H4O2+2H]+H+;123.0439:[C7H7O2]+;125.0601:[C7H7O2+H]+H+;125.0955:[C8H11O+H]+H+;135.0786:[C9H8O+2H]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H12O]+H+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA GDVVPXPJALHXQC 244.83189291238807 57.0694_99.9;79.0206_12.4;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 17 35 957 957_CNP0112488 0.846367156667142 0.748571021442429 InChI=1S/C15H22O2/c1-9(2)11-8-15(4)10(3)6-5-7-12(15)14(17)13(11)16/h10,12H,5-8H2,1-4H3 696.0;1244.0;348.0;1539.0;796.0;1044.0;1539.0;696.0;796.0;696.0;1144.0;1244.0;1492.0;1539.0;696.0;696.0;696.0 2 57.0694:[C]([C])[C][C];79.0206:[C]([C])=C([C])[C]=O;93.037:C([C])([C])=[C][C][C]=O;95.0482:C([C])([C])=C([C])[C]=O;95.0864:[C]1[C][C][C][C]([C])[C]1;107.0502:C([C])([C])=C([C])[C][C]=O;111.0452:C([C])([C])=[C]C([C]=O)=O;123.0439:C([C])([C])=C([C])C([C]=O)=O;125.0601:C([C])([C])=C([C])C([C]=O)=O;125.0955:[C]1[C][C][C]([C]=O)[C]([C])[C]1;135.0786:[C]1[C][C][C]([C]=O)C([C])([C])[C]1;141.0915:[C]([C][C][C]C([C]=O)=O)[C][C];161.0962:C([C])([C])=C1[C][C]([C])[C]([C])C([C]1)=O;179.1064:C([C])([C])=C1[C][C]([C])[C]([C])C(C1=O)=O;180.1092:[C]1[C][C][C](C([C]=O)=O)C([C])([C])[C]1[C];181.1119:[C]1[C][C][C](C([C]=O)=O)C([C])([C])[C]1[C];219.1372:[C]1[C][C][C]2C(C(C([C]C2([C])[C]1[C])=[C][C])=O)=O 234.161979944 CNP0221735 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H5O-2H]+;93.037:[C6H6O-H]+;95.0482:[C6H8O-H]+;95.0864:[C7H11]+;107.0502:[C7H8O-H]+;111.0452:[C6H6O2]+H+;123.0439:[C7H8O2-H]+;125.0601:[C7H8O2]+H+;125.0955:[C8H11O+H]+H+;135.0786:[C9H13O-2H]+;141.0915:[C8H11O2+H]+H+;161.0962:[C11H14O-H]+;179.1064:[C11H14O2]+H+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA FDSKVKWNOUGNEF 244.8188380571484 57.0694_99.9;79.0206_12.4;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 17 35 957 957_CNP0221735 0.759470361701839 0.7484575971495153 InChI=1S/C15H22O2/c1-10(9-16)13-8-15(3)11(2)5-4-6-12(15)7-14(13)17/h7,9,11,13-14,17H,1,4-6,8H2,2-3H3 696.0;1156.0;348.0;1156.0;1056.0;1308.0;1244.0;796.0;1392.0;960.0;1144.0;1044.0;1756.0;1156.0;1056.0;696.0;796.0;1144.0 2 57.0694:[C]([C])[C][C];79.0206:C(=[C])([C]=O)[C][C];93.037:C(=[C])([C]=O)[C]([C])[C];95.0482:C(=[C])([C]=O)[C]([C])[C];95.0864:[C]1[C][C][C][C]([C])[C]1;107.0502:[C]1=[C][C]([C][C][C]1[C])[O];111.0452:C(=[C])([C]=O)[C]([C])[C][O];123.0439:C(=[C])([C]=O)[C][C]([C]=[C])[O];125.0601:C(=[C])([C]=O)[C]([C])[C]([C])[O];125.0955:C1([C])=[C][C]([C][C][C]1[C])[O];135.0786:[C](=[C])[C]1[C][C]([C])[C]=[C][C]1[O];141.0915:C(=[C])([C]=O)[C]([C][C][C])[C][O];159.0807:C(=[C])([C]=O)[C]1[C][C]([C])C([C])=[C][C]1;161.0962:C(=[C])([C]=O)[C]1[C][C]([C])C([C])=[C][C]1;179.1064:C(=[C])([C]=O)[C]1[C][C]([C])C([C])=[C][C]1[O];180.1092:C(=[C])([C]=O)[C]1[C][C]([C])C([C])=[C][C]1[O];181.1119:[C][C][C][C]=[C][C]([C]([C])C(=[C])[C]=O)[O];219.1372:[C]1[C][C]C2=[C][C]([C]([C]C2([C])[C]1)C(=[C])[C]=O)[O] 234.161979944 CNP0073292 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H4O-H]+;93.037:[C6H6O-H]+;95.0482:[C6H6O]+H+;95.0864:[C7H10]+H+;107.0502:[C7H9O-2H]+;111.0452:[C6H8O2-H]+;123.0439:[C7H7O2]+;125.0601:[C7H9O2]+;125.0955:[C8H11O+H]+H+;135.0786:[C9H11O]+;141.0915:[C8H11O2+H]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H12O]+H+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA WXHOVSPTBDPGDA 244.7817428413263 57.0694_99.9;79.0206_12.4;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 18 35 957 957_CNP0073292 0.7752860828312661 0.7484489304199896 InChI=1S/C15H22O2/c1-10-6-5-7-11-12(16)8-9-13(14(2,3)17)15(10,11)4/h7-10,13,17H,5-6H2,1-4H3 696.0;1392.0;348.0;1244.0;1392.0;1308.0;1144.0;1044.0;1044.0;796.0;1392.0;796.0;1856.0;796.0;696.0;696.0;796.0;1392.0 2 57.0694:[C]([C])[C][C];79.0206:[C]=[C]C([C]=[C])=O;91.0535:[C]1[C][C]=[C][C]([C])[C]1;93.037:[C]([C])=[C]C([C]=[C])=O;95.0482:[C][C][C]=[C]C([C])=O;95.0864:[C]1[C][C]=[C][C]([C])[C]1;107.0502:[C][C][C]=[C]C([C]=[C])=O;111.0452:[C](=[C][C]=O)[C][C]([C])[O];125.0601:[C](=[C][C]=O)[C]C([C])([C])[O];125.0955:[C](=[C])[C](C([C])([C])[O])[C][C];135.0786:[C]1[C][C]=C([C]=O)[C]([C])[C]1[C];141.0915:[C](=[C]C([C])=O)[C]C([C])([C])[O];159.0807:[C]1[C][C]=C2C([C]=[C][C]C2([C])[C]1)=O;161.0962:[C]1[C][C]=C2C([C]=[C][C]C2([C])[C]1)=O;179.1064:[C]1=[C]C(C(=[C])[C]([C])[C]1C([C])([C])[O])=O;180.1092:[C]1=[C]C(C(=[C])[C]([C])[C]1C([C])([C])[O])=O;181.1119:[C](=[C][C]=O)[C](C([C])([C])[O])[C]([C])[C][C];219.1372:[C]1[C][C]=C2C([C]=[C][C](C([C])([C])[O])C2([C])[C]1)=O 234.161979944 CNP0384100 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H3O]+;91.0535:[C7H9-2H]+;93.037:[C6H5O]+;95.0482:[C6H6O]+H+;95.0864:[C7H9+H]+H+;107.0502:[C7H7O]+;111.0452:[C6H7O2]+;125.0601:[C7H10O2-H]+;125.0955:[C8H13O]+;135.0786:[C9H12O-H]+;141.0915:[C8H10O2+2H]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H12O]+H+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H17O2]+;219.1372:[C14H19O2]+ UHFFFAOYSA CSSWGHXLDCLRSF 244.77890840265383 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 18 35 957 957_CNP0384100 0.7787469312562187 0.7477677430581526 InChI=1S/C15H22O2/c1-10-5-4-6-13-8-7-12(9-15(10,13)3)11(2)14(16)17/h6,10,12H,2,4-5,7-9H2,1,3H3,(H,16,17) 696.0;1156.0;348.0;1244.0;1156.0;1056.0;1144.0;1156.0;796.0;1508.0;1408.0;796.0;1492.0;1156.0;1056.0;696.0;796.0;1044.0 2 57.0694:[C]([C])[C][C];79.0206:C(=[C])([C][C])[C]=O;91.0535:[C]1[C][C]=[C][C]([C])[C]1;93.037:C(=[C])([C]([C])[C])[C]=O;95.0482:C(=[C])([C]([C])[C])[C]=O;95.0864:[C]1[C][C]=[C][C]([C])[C]1;107.0502:[C][C][C]([C])C(=[C])[C]=O;111.0452:C(=[C])([C]([C])[C])C(=O)[O];117.0714:[C]1[C][C]([C][C]([C])[C]1)[C]=[C];123.0439:[C]([C][C]C(=[C])C(=O)[O])[C];125.0601:[C][C][C]([C])C(=[C])C(=O)[O];141.0915:C(=[C])([C]([C])[C][C][C])C(=O)[O];159.0807:[C]1[C][C]([C][C]([C])C1=[C])C(=[C])[C]=O;161.0962:[C]1[C][C]([C][C]([C])C1=[C])C(=[C])[C]=O;179.1064:[C]1[C][C]([C][C]([C])C1=[C])C(=[C])C(=O)[O];180.1092:[C]1[C][C]([C][C]([C])C1=[C])C(=[C])C(=O)[O];181.1119:[C]([C])[C]([C])[C]([C])[C][C]C(=[C])C(=O)[O];219.1372:[C]1[C][C]=C2[C][C][C]([C]C2([C])[C]1)C(=[C])C(=O)[O] 234.161979944 CNP0188742 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H4O-H]+;91.0535:[C7H9-2H]+;93.037:[C6H6O-H]+;95.0482:[C6H6O]+H+;95.0864:[C7H9+H]+H+;107.0502:[C7H8O-H]+;111.0452:[C6H8O2-H]+;117.0714:[C9H11-2H]+;123.0439:[C7H8O2-H]+;125.0601:[C7H10O2-H]+;141.0915:[C8H11O2+H]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H12O]+H+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H17O2]+;219.1372:[C14H19O2]+ UHFFFAOYSA IOHUKXKGHJOVIW 244.5561272721436 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;117.0714_12.4;123.0439_35.1;125.0601_15.4;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 18 35 957 957_CNP0188742 0.7707259748394746 0.7477677430581526 InChI=1S/C15H22O2/c1-10-5-4-6-13-8-7-12(9-15(10,13)3)11(2)14(16)17/h6,10H,4-5,7-9H2,1-3H3,(H,16,17) 696.0;1156.0;348.0;1244.0;1156.0;1056.0;1144.0;1156.0;796.0;1508.0;1408.0;796.0;1492.0;1156.0;1056.0;696.0;796.0;1044.0 2 57.0694:[C]([C])[C][C];79.0206:C([C])(=[C][C])[C]=O;91.0535:[C]1[C][C]=[C][C]([C])[C]1;93.037:C([C])(=C([C])[C])[C]=O;95.0482:C([C])(=C([C])[C])[C]=O;95.0864:[C]1[C][C]=[C][C]([C])[C]1;107.0502:[C][C]C([C])=C([C])[C]=O;111.0452:C([C])(=C([C])[C])C(=O)[O];117.0714:[C]1[C]C([C][C]([C])[C]1)=[C][C];123.0439:[C]([C][C]=C([C])C(=O)[O])[C];125.0601:[C][C]C([C])=C([C])C(=O)[O];141.0915:C([C])(=C([C])[C][C][C])C(=O)[O];159.0807:[C]1[C]C([C][C]([C])C1=[C])=C([C])[C]=O;161.0962:[C]1[C]C([C][C]([C])C1=[C])=C([C])[C]=O;179.1064:[C]1[C]C([C][C]([C])C1=[C])=C([C])C(=O)[O];180.1092:[C]1[C]C([C][C]([C])C1=[C])=C([C])C(=O)[O];181.1119:[C]([C])[C]([C])[C]([C])[C][C]=C([C])C(=O)[O];219.1372:[C]1[C][C]=C2[C][C]C([C]C2([C])[C]1)=C([C])C(=O)[O] 234.161979944 CNP0298143 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H4O-H]+;91.0535:[C7H9-2H]+;93.037:[C6H6O-H]+;95.0482:[C6H6O]+H+;95.0864:[C7H9+H]+H+;107.0502:[C7H8O-H]+;111.0452:[C6H8O2-H]+;117.0714:[C9H11-2H]+;123.0439:[C7H8O2-H]+;125.0601:[C7H10O2-H]+;141.0915:[C8H11O2+H]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H12O]+H+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H17O2]+;219.1372:[C14H19O2]+ UHFFFAOYSA VNECIGJTOXTUTM 244.5561272721436 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;117.0714_12.4;123.0439_35.1;125.0601_15.4;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 18 35 957 957_CNP0298143 0.769569797928154 0.7477623039514587 InChI=1S/C15H22O2/c1-8-5-6-10-13(14(10,3)4)15(17)9(2)12(16)7-11(8)15/h7-10,13,17H,5-6H2,1-4H3 696.0;1592.0;348.0;1056.0;1256.0;796.0;1592.0;696.0;1044.0;1144.0;1392.0;1056.0;1392.0;1156.0;1056.0;696.0;796.0;1392.0 2 57.0694:[C][C][C][C];79.0206:[C]([C])[C]=[C][C]=O;93.037:[C]1([C])C([C]=[C][C]1)=O;95.0482:[C]1([C])C([C]=[C][C]1)=O;95.0864:[C]([C])[C]1[C]C1([C])[C];107.0502:[C]([C])[C]=[C]C([C][C])=O;111.0452:[C]1([C])C([C]=[C][C]1[O])=O;123.0439:[C]1([C])C([C]=C([C])[C]1[O])=O;125.0601:[C]1([C])C([C]=C([C])[C]1[O])=O;125.0955:[C]([C])[C]([C]1[C]C1([C])[C])[O];135.0786:[C]([C])([C])C1=[C]C([C]([C])[C]1)=O;141.0915:[C]([C])([C]=O)[C]([C][C]([C])[C])[O];159.0807:[C]1([C])C([C]=[C][C]1[C]2[C]C2([C])[C])=O;161.0962:[C]1([C])C([C]=[C][C]1[C]2[C]C2([C])[C])=O;179.1064:[C]1([C])C([C]=[C]C1([C]2[C]C2([C])[C])[O])=O;180.1092:[C]1([C])C([C]=[C]C1([C]2[C]C2([C])[C])[O])=O;181.1119:[C]([C])[C]1[C](C1([C])[C])[C]([C]([C])[C]=O)[O];219.1372:[C]1[C][C]C2=[C]C([C]([C])C2([C]3[C]1C3([C])[C])[O])=O 234.161979944 CNP0283628 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H5O-2H]+;93.037:[C6H4O]+H+;95.0482:[C6H4O+2H]+H+;95.0864:[C7H12-H]+;107.0502:[C7H9O-2H]+;111.0452:[C6H6O2]+H+;123.0439:[C7H7O2]+;125.0601:[C7H7O2+H]+H+;125.0955:[C8H13O]+;135.0786:[C9H10O]+H+;141.0915:[C8H12O2]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H12O]+H+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H17O2]+;219.1372:[C14H19O2]+ UHFFFAOYSA HKHLLRWQSNCOHC 244.55434842185056 57.0694_99.9;79.0206_12.4;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 18 35 957 957_CNP0283628 0.7705158900726488 0.7473382607347255 InChI=1S/C15H22O2/c1-9(2)11-5-7-13(15(16)17)12-6-4-10(3)14(12)8-11/h4,7,9,11-12,14H,5-6,8H2,1-3H3,(H,16,17) 696.0;348.0;1308.0;696.0;1044.0;1144.0;1244.0;1044.0;1256.0;1156.0;696.0;1156.0;1056.0;696.0;696.0;696.0 2 57.0694:[C]([C])([C])[C];91.0535:[C]1[C]=C([C])[C][C]1[C];95.0864:[C]1[C]=C([C])[C]([C])[C]1;111.0452:[C]([C][C][C])=[C]C(=O)[O];117.0714:[C]1[C]=C([C])[C]([C])[C]1[C]=[C];123.0439:[C]([C][C][C][C])=[C]C(=O)[O];125.0601:[C]([C][C][C][C])=[C]C(=O)[O];125.0955:[C]([C][C][C]([C])[C])=[C][C]=O;135.0786:[C]([C][C]([C])[C]([C])[C])=[C][C]=O;141.0915:[C]([C][C][C]([C])[C])=[C]C(=O)[O];159.0807:[C]1[C]=C([C])[C]([C])[C]1C(=[C][C])[C]=O;161.0962:[C]1[C]=C([C])[C]([C])[C]1C(=[C][C])[C]=O;179.1064:[C]1[C]=C([C])[C]([C])[C]1C(=[C][C])C(=O)[O];180.1092:[C]=1[C][C]([C][C][C]C1C(=O)[O])[C]([C])[C];181.1119:[C]=1[C][C]([C][C][C]C1C(=O)[O])[C]([C])[C];219.1372:[C]1[C]=C([C])[C]2[C][C]([C][C]=C([C]12)C(=O)[O])[C][C] 234.161979944 CNP0213042 C15H22O2 57.0694:[C4H8]+H+;91.0535:[C7H7]+;95.0864:[C7H10]+H+;111.0452:[C6H7O2]+;117.0714:[C9H10-H]+;123.0439:[C7H9O2-2H]+;125.0601:[C7H9O2]+;125.0955:[C8H10O+2H]+H+;135.0786:[C9H12O-H]+;141.0915:[C8H12O2]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H12O]+H+;179.1064:[C11H14O2]+H+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA DFXLQBQZXVPYFY 244.41566583244628 57.0694_99.9;91.0535_48.6;95.0864_12.4;111.0452_14.3;117.0714_12.4;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 16 35 957 957_CNP0213042 0.775217111707096 0.7468667399691337 InChI=1S/C15H22O2/c1-12-5-4-9-15(2,3)14(12)7-6-13(11-17)8-10-16/h6,10-11,14H,1,4-5,7-9H2,2-3H3 696.0;1244.0;348.0;1244.0;1044.0;1044.0;1044.0;348.0;796.0;696.0;1144.0;1044.0;1244.0;696.0;696.0;696.0 2 57.0694:[C]([C])([C])[C];79.0206:[C]([C]=[C][C]=O)[C];93.037:[C]([C]=C([C])[C]=O)[C];95.0482:[C]([C]=C([C])[C]=O)[C];95.0864:[C](=[C])[C]([C])[C]([C])[C];107.0502:[C]([C]=[C][C]=O)[C][C]=[C];111.0452:[C][C]=C([C][C]=O)[C]=O;123.0439:[C]([C]=C([C][C]=O)[C]=O)[C];125.0601:[C]([C]=C([C][C]=O)[C]=O)[C];125.0955:[C]([C]=[C][C]=O)[C][C]([C])[C];135.0786:[C]([C]=C([C])[C]=O)[C]C(=[C])[C];161.0962:[C]([C]=C([C])[C]=O)[C]([C]=[C])[C]([C])[C];179.1064:[C]([C])C(=[C])[C][C][C]=C([C][C]=O)[C]=O;180.1092:[C]([C]=C([C][C]=O)[C]=O)[C]C([C])([C])[C];181.1119:[C]([C]=C([C][C]=O)[C]=O)[C]C([C])([C])[C];219.1372:[C]1[C][C][C]([C])[C]([C][C]=C([C][C]=O)[C]=O)C1=[C] 234.161979944 CNP0206391 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H5O-2H]+;93.037:[C6H7O-2H]+;95.0482:[C6H7O]+;95.0864:[C7H11]+;107.0502:[C7H7O]+;111.0452:[C6H7O2]+;123.0439:[C7H8O2-H]+;125.0601:[C7H8O2]+H+;125.0955:[C8H11O+H]+H+;135.0786:[C9H11O]+;161.0962:[C11H15O-2H]+;179.1064:[C11H14O2]+H+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA ZFRIDJRYKJPLSS 244.2614557940593 57.0694_99.9;79.0206_12.4;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 16 35 957 957_CNP0206391 0.7574203684603551 0.7468667399691337 InChI=1S/C15H22O2/c1-10-5-4-7-15(2,3)13(10)9-12-11(6-8-16)14(12)17/h8,11-13H,1,4-7,9H2,2-3H3 696.0;1244.0;348.0;1244.0;1044.0;1044.0;1044.0;348.0;796.0;696.0;1144.0;1044.0;1244.0;696.0;696.0;696.0 2 57.0694:[C]([C])([C])[C];79.0206:[C]1([C][C])[C]C1=O;93.037:[C]1([C])[C]([C][C])C1=O;95.0482:[C]1([C])[C]([C][C])C1=O;95.0864:[C]([C][C])C(=[C])[C][C];107.0502:[C](=[C])[C][C][C]1[C]C1=O;111.0452:[C]([C][C]1[C]([C])C1=O)=O;123.0439:[C]([C][C]1[C]([C][C])C1=O)=O;125.0601:[C]([C][C]1[C]([C][C])C1=O)=O;125.0955:[C]1([C][C][C]([C])[C])[C]C1=O;135.0786:C(=[C])([C])[C][C][C]1[C]([C])C1=O;161.0962:[C](=[C])[C]([C][C]1[C]([C])C1=O)[C]([C])[C];179.1064:[C]([C])C(=[C])[C][C][C]1[C]([C][C]=O)C1=O;180.1092:[C]([C][C]1[C]([C][C]C([C])([C])[C])C1=O)=O;181.1119:[C]([C][C]1[C]([C][C]C([C])([C])[C])C1=O)=O;219.1372:[C]1[C][C][C]([C])[C]([C][C]2[C]([C][C]=O)C2=O)C1=[C] 234.161979944 CNP0289185 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H5O-2H]+;93.037:[C6H7O-2H]+;95.0482:[C6H7O]+;95.0864:[C7H11]+;107.0502:[C7H7O]+;111.0452:[C6H7O2]+;123.0439:[C7H8O2-H]+;125.0601:[C7H8O2]+H+;125.0955:[C8H11O+H]+H+;135.0786:[C9H11O]+;161.0962:[C11H15O-2H]+;179.1064:[C11H14O2]+H+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA LAZAQULRWSSBPS 244.2614557940593 57.0694_99.9;79.0206_12.4;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 16 35 957 957_CNP0289185 0.7544213172156491 0.7460248412231438 InChI=1S/C15H22O2/c1-11-4-3-5-12(9-16)8-14-13(7-6-11)15(14,2)10-17/h4,8-9,13-14,17H,3,5-7,10H2,1-2H3 1060.0;1492.0;348.0;1244.0;1408.0;960.0;796.0;1044.0;1044.0;1144.0;960.0;796.0;1492.0;1244.0;1044.0;796.0;696.0;696.0 2 57.0694:[C][C][C][C];79.0206:[C](=[C][C][C])[C]=O;91.0535:[C]([C][C][C]=[C])=[C][C];93.037:[C]([C][C][C][C]=O)=[C];95.0482:[C][C][C]C(=[C])[C]=O;95.0864:[C]([C][C])=C([C])[C][C];107.0502:[C]([C][C]C(=[C])[C]=O)=[C];123.0439:[C](=[C][C]1[C][C]1[C][O])[C]=O;125.0601:[C](=[C][C]1[C][C]1[C][O])[C]=O;125.0955:[C]([C])[C]1[C]([C])C1([C])[C][O];135.0786:[C]([C][C]C(=[C])[C]=O)=C([C])[C];141.0915:C([C])(=[C][C][C]([C])[C][O])[C]=O;159.0807:[C]=1[C][C]C(=[C][C][C][C][C][C]1)[C]=O;161.0962:[C]=1[C][C]C(=[C][C][C][C][C][C]1)[C]=O;179.1064:[C]([C])C(=[C][C]1[C]([C])C1([C])[C][O])[C]=O;180.1092:[C]([C])C(=[C][C]1[C]([C])C1([C])[C][O])[C]=O;181.1119:[C]([C])C(=[C][C]1[C]([C])C1([C])[C][O])[C]=O;219.1372:[C]=1[C][C]C(=[C][C]2[C]([C][C][C]1)C2([C])[C][O])[C]=O 234.161979944 CNP0176800 C15H22O2 57.0694:[C4H7+H]+H+;79.0206:[C5H4O-H]+;91.0535:[C7H9-2H]+;93.037:[C6H6O-H]+;95.0482:[C6H7O]+;95.0864:[C7H12-H]+;107.0502:[C7H7O]+;123.0439:[C7H7O2]+;125.0601:[C7H7O2+H]+H+;125.0955:[C8H13O]+;135.0786:[C9H12O-H]+;141.0915:[C8H11O2+H]+H+;159.0807:[C11H13O-2H]+;161.0962:[C11H13O]+;179.1064:[C11H16O2-H]+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA XMOWCTRGIZCHKL 243.98611428757425 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 18 35 957 957_CNP0176800 0.7698724332513771 0.7459429269771009 InChI=1S/C15H22O2/c1-10-6-5-7-15(4)12(10)8-11(9-13(15)16)14(2,3)17/h9,12,17H,1,5-8H2,2-4H3 1492.0;1856.0;348.0;1244.0;1156.0;1056.0;1044.0;1044.0;796.0;796.0;1144.0;796.0;1492.0;796.0;696.0;796.0;696.0;696.0 2 57.0694:[C]([C])[C][C];79.0206:C([C])([C]([C])[C])=O;91.0535:[C]1[C][C][C][C]C1=[C];93.037:[C](=[C][C]=O)[C]([C])[C];95.0482:[C](=[C][C]=O)[C]([C])[C];95.0864:[C]([C][C][C][C])[C]=[C];107.0502:[C]=1[C][C][C]([C])C([C]1)=O;111.0452:[C](=[C][C]=O)C([C])([C])[O];125.0601:C([C])(=[C][C]=O)C([C])([C])[O];125.0955:[C]([C][C][C]([C])[C]=O)[C]=[C];135.0786:[C]1[C][C]C([C])([C]C1=[C])[C]=O;141.0915:C([C][C])(=[C][C]=O)C([C])([C])[O];159.0807:[C]1[C][C][C]2[C]([C][C]=[C]C2=O)C1=[C];161.0962:[C]1[C][C][C]2[C]([C][C]=[C]C2=O)C1=[C];179.1064:C=1([C][C]C([C])([C])C([C]1)=O)C([C])([C])[O];180.1092:C=1([C][C]C([C])([C])C([C]1)=O)C([C])([C])[O];181.1119:C=1([C][C]C([C])([C])C([C]1)=O)C([C])([C])[O];219.1372:[C]1[C][C]C2([C])[C]([C]C(=[C]C2=O)[C]([C])[O])C1=[C] 234.161979944 CNP0414376 C15H22O2 57.0694:[C4H7+H]+H+;79.0206:[C5H5O-2H]+;91.0535:[C7H9-2H]+;93.037:[C6H6O-H]+;95.0482:[C6H6O]+H+;95.0864:[C7H11]+;107.0502:[C7H7O]+;111.0452:[C6H8O2-H]+;125.0601:[C7H10O2-H]+;125.0955:[C8H11O+H]+H+;135.0786:[C9H12O-H]+;141.0915:[C8H11O2+H]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H12O]+H+;179.1064:[C11H16O2-H]+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA QDJLGPYYUWPGPQ 243.95932437724892 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 18 35 957 957_CNP0414376 0.7744425912653136 0.7458176215646556 InChI=1S/C15H22O2/c1-10-5-4-6-12-7-13-15(16,9-14(10,12)3)11(2)8-17-13/h7,10,13,16H,2,4-6,8-9H2,1,3H3 696.0;1156.0;348.0;1156.0;1056.0;1308.0;1320.0;796.0;1392.0;960.0;1392.0;1492.0;1492.0;1156.0;1056.0;696.0;796.0;1156.0 2 57.0694:[C]([C])[C][C];79.0206:C1(=[C])[C]O[C][C]1;93.037:C1(=[C])[C]O[C][C]1[C];95.0482:C1(=[C])[C]O[C][C]1[C];95.0864:[C]1[C][C][C][C]([C])[C]1;107.0502:C1(=[C])[C]O[C]([C])[C]1[C];111.0452:C1(=[C])[C]O[C]C1([C])[O];123.0439:C1(=[C])[C]O[C]([C]=[C])[C]1[O];125.0601:C1(=[C])[C]O[C]([C])C1([C])[O];125.0955:[C]([C])[C]([C])[C][C]([C]=[C])[O];135.0786:[C][C][C][C]=[C][C]O[C][C]=[C];141.0915:[C](=[C])C([C][C][C])([C]O[C])[O];159.0807:C1(=[C])[C]O[C]2[C]=C([C])[C]([C])[C][C]12;161.0962:C1(=[C])[C]O[C]2[C]=C([C])[C]([C])[C][C]12;179.1064:C1(=[C])[C]O[C]2[C]=C([C])[C]([C])[C]C12[O];180.1092:C1(=[C])[C]O[C]2[C]=C([C])[C]([C])[C]C12[O];181.1119:[C]1[C][C]C2=[C][C]([C]([C]C2([C])[C]1)[O])[O];219.1372:[C]1[C][C]C2=[C][C]3C([C]C2([C])[C]1)(C(=[C])[C]O3)[O] 234.161979944 CNP0210859 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H4O-H]+;93.037:[C6H6O-H]+;95.0482:[C6H6O]+H+;95.0864:[C7H10]+H+;107.0502:[C7H7O]+;111.0452:[C6H8O2-H]+;123.0439:[C7H7O2]+;125.0601:[C7H9O2]+;125.0955:[C8H12O]+H+;135.0786:[C9H12O-H]+;141.0915:[C8H11O2+H]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H12O]+H+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA ZBMRWWPJIKJAJU 243.91834346214756 57.0694_99.9;79.0206_12.4;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 18 35 957 957_CNP0210859 0.776908629234941 0.7457343160644617 InChI=1S/C15H22O2/c1-10(2)12-7-9-15(3)8-6-11(14(16)17)4-5-13(12)15/h5-6,10,12H,4,7-9H2,1-3H3,(H,16,17) 696.0;1156.0;348.0;1244.0;1320.0;1420.0;1144.0;960.0;1144.0;1392.0;1044.0;1256.0;1144.0;1156.0;1056.0;696.0;796.0;1144.0 2 57.0694:[C]([C])([C])[C];79.0206:[C][C]=C([C])[C]=O;91.0535:[C]1[C][C]C(=[C])[C]1[C];93.037:[C][C]C(=[C][C])[C]=O;95.0482:[C][C]C(=[C][C])[C]=O;95.0864:[C]1[C][C]C(=[C])[C]1[C];111.0452:[C][C]C(=[C][C])C(=O)[O];117.0714:[C]=1[C][C]=[C][C]C([C])([C])[C]1;123.0439:[C]([C]C(=[C][C])C(=O)[O])=[C];125.0601:[C]([C]=[C]C(=O)[O])[C]([C])[C];135.0786:[C]=1[C]C(=[C][C][C]([C])[C]1)[C]=O;141.0915:[C]([C]=C([C])C(=O)[O])[C]([C])[C];159.0807:[C]=1[C]C(=[C][C]C([C])([C][C])[C]1)[C]=O;161.0962:[C]=1[C]C(=[C][C]C([C])([C][C])[C]1)[C]=O;179.1064:[C]=1[C]C(=[C][C]C([C])([C][C])[C]1)C(=O)[O];180.1092:[C]=1[C]C(=[C][C]C([C])([C][C])[C]1)C(=O)[O];181.1119:[C]([C]C(=[C])C(=O)[O])=[C][C]([C])[C]([C])[C];219.1372:[C]=1[C]C(=[C][C]C2([C])[C][C][C]([C][C])C12)C(=O)[O] 234.161979944 CNP0215936 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H4O-H]+;91.0535:[C7H9-2H]+;93.037:[C6H5O]+;95.0482:[C6H5O+H]+H+;95.0864:[C7H9+H]+H+;111.0452:[C6H7O2]+;117.0714:[C9H10-H]+;123.0439:[C7H7O2]+;125.0601:[C7H9O2]+;135.0786:[C9H8O+2H]+H+;141.0915:[C8H11O2+H]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H12O]+H+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA IJONQLXWTMQRPH 243.8910985445952 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;111.0452_14.3;117.0714_12.4;123.0439_35.1;125.0601_15.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 18 35 957 957_CNP0215936 0.7692306468687918 0.7456091672230468 InChI=1S/C15H22O2/c1-12-5-4-9-15(2,3)14(12)7-6-13(11-17)8-10-16/h5-6,10-11,14H,4,7-9H2,1-3H3 696.0;1244.0;348.0;1244.0;1044.0;1044.0;1408.0;348.0;796.0;696.0;1144.0;1044.0;1244.0;696.0;696.0;696.0 2 57.0694:[C]([C])([C])[C];79.0206:[C]([C]=[C][C]=O)[C];93.037:[C]([C]=C([C])[C]=O)[C];95.0482:[C]([C]=C([C])[C]=O)[C];95.0864:[C]([C][C])=C([C])[C][C];107.0502:[C]([C]=[C][C]=O)[C][C][C];111.0452:[C][C]=C([C][C]=O)[C]=O;123.0439:[C]([C]=C([C][C]=O)[C]=O)[C];125.0601:[C]([C]=C([C][C]=O)[C]=O)[C];125.0955:[C]([C]=[C][C]=O)[C][C]([C])[C];135.0786:[C]([C]=C([C])[C]=O)[C]C([C])=[C];161.0962:[C]([C][C])=C([C])[C][C][C]=C([C])[C]=O;179.1064:[C]([C])=C([C])[C][C][C]=C([C][C]=O)[C]=O;180.1092:[C]([C]=C([C][C]=O)[C]=O)[C]C([C])([C])[C];181.1119:[C]([C]=C([C][C]=O)[C]=O)[C]C([C])([C])[C];219.1372:[C]=1[C][C]C([C])([C])[C]([C][C]=C([C][C]=O)[C]=O)[C]1 234.161979944 CNP0210510 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H5O-2H]+;93.037:[C6H7O-2H]+;95.0482:[C6H7O]+;95.0864:[C7H11]+;107.0502:[C7H8O-H]+;111.0452:[C6H7O2]+;123.0439:[C7H8O2-H]+;125.0601:[C7H8O2]+H+;125.0955:[C8H11O+H]+H+;135.0786:[C9H11O]+;161.0962:[C11H15O-2H]+;179.1064:[C11H14O2]+H+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA LELOUTYOBUYHMI 243.85016883577435 57.0694_99.9;79.0206_12.4;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 16 35 957 957_CNP0210510 0.7566474428637566 0.7455854860761317 InChI=1S/C15H22O2/c1-10-6-7-15(14(17)8-10)12(3)4-5-13(15)11(2)9-16/h8,12-13,16H,2,4-7,9H2,1,3H3 696.0;1244.0;348.0;1539.0;1044.0;796.0;1044.0;796.0;796.0;796.0;1592.0;1144.0;796.0;696.0;696.0;696.0 2 57.0694:[C][C][C][C];79.0206:[C][C][C]=[C][C]=O;91.0535:[C]1[C]C([C])=[C][C][C]1;93.037:[C]1[C][C]=[C]C([C]1)=O;95.0482:[C][C]C([C])=[C][C]=O;95.0864:[C]([C][C][C])[C][C]=[C];107.0502:[C]1[C]C([C])=[C]C([C]1)=O;125.0955:[C]([C][C][C])[C]C(=[C])[C][O];135.0786:[C]1[C]C([C])=[C]C([C]1[C][C])=O;141.0915:C(=[C])([C][O])[C][C]([C][C])[C]=O;159.0807:[C]1[C]C([C])=[C]C([C]1[C]([C])[C]=[C])=O;161.0962:[C]1[C][C]([C])C2([C][C][C]=[C]C2=O)[C]1;179.1064:[C]1[C]C([C])=[C]C([C]1[C]C(=[C])[C][O])=O;180.1092:[C]1[C][C]([C])C([C])([C]1C(=[C])[C][O])[C]=O;181.1119:[C]1[C][C]([C])C([C])([C]1C(=[C])[C][O])[C]=O;219.1372:[C]1[C][C]([C])C2([C][C][C]=[C]C2=O)[C]1C(=[C])[C][O] 234.161979944 CNP0305111 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H5O-2H]+;91.0535:[C7H8-H]+;93.037:[C6H5O]+;95.0482:[C6H8O-H]+;95.0864:[C7H11]+;107.0502:[C7H8O-H]+;125.0955:[C8H14O-H]+;135.0786:[C9H12O-H]+;141.0915:[C8H10O2+2H]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H14O-H]+;179.1064:[C11H14O2]+H+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA USJISHADPLZERF 243.84242395826035 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 16 35 957 957_CNP0305111 0.7694550383735078 0.7453865963719665 InChI=1S/C15H22O2/c1-11(2)14-8-7-13(10-16)6-4-5-12(3)15(17)9-14/h6,10,14-15,17H,1,3-5,7-9H2,2H3 1144.0;348.0;1244.0;1244.0;796.0;796.0;796.0;1408.0;1308.0;696.0;796.0;1144.0;1256.0;1056.0;796.0;696.0;696.0 2 57.0694:[C]([C])[C][C];91.0535:[C]([C][C]=[C][C])[C]=[C];93.037:[C]([C]C(=[C])[C]=O)[C];95.0482:[C]([C])=C([C][C])[C]=O;95.0864:[C]([C])[C]([C])C(=[C])[C];107.0502:[C]([C][C]=[C][C]=O)[C]=[C];123.0439:[C]([C][C]=[C][C]=O)[C][C][O];125.0601:[C]([C][C]=[C][C]=O)[C][C][O];125.0955:C(=[C])([C])[C][C][C]([C]=[C])[O];135.0786:[C]([C]C(=[C])[C]=O)[C]C(=[C])[C];141.0915:[C]([C]C(=[C])[C]=O)[C][C][C][O];159.0807:[C]([C]C(=[C])[C]=O)[C]([C][C])C(=[C])[C];161.0962:[C]([C]C(=[C])[C]=O)[C]([C][C])C(=[C])[C];179.1064:[C]([C]C(=[C])[C]=O)[C]([C][C][O])C(=[C])[C];180.1092:[C]([C]C(=[C])[C]=O)[C]([C][C][O])C(=[C])[C];181.1119:[C]([C]C(=[C])[C]=O)[C]([C][C][O])C(=[C])[C];219.1372:[C]1[C][C]=C([C][C][C]([C][C](C1=[C])[O])[C]=[C])[C]=O 234.161979944 CNP0198594 C15H22O2 57.0694:[C4H7+H]+H+;91.0535:[C7H9-2H]+;93.037:[C6H7O-2H]+;95.0482:[C6H8O-H]+;95.0864:[C7H12-H]+;107.0502:[C7H8O-H]+;123.0439:[C7H8O2-H]+;125.0601:[C7H8O2]+H+;125.0955:[C8H12O]+H+;135.0786:[C9H12O-H]+;141.0915:[C8H11O2+H]+H+;159.0807:[C11H13O-2H]+;161.0962:[C11H13O]+;179.1064:[C11H16O2-H]+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA BXRKDZYURAWVMC 243.7773774297673 57.0694_99.9;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 17 35 957 957_CNP0198594 0.7728213076229865 0.7453341861123608 InChI=1S/C15H22O2/c1-9(2)11-6-14(17)13-7-12(16)5-10(3)15(13,4)8-11/h7,10-11,14,17H,1,5-6,8H2,2-4H3 1492.0;348.0;1256.0;1592.0;1244.0;1156.0;1044.0;1044.0;1592.0;1392.0;1144.0;796.0;1492.0;1156.0;696.0;696.0;696.0 2 57.0694:[C]([C])[C][C];91.0535:C(=[C])([C])[C]([C][C])[C];93.037:[C]([C])[C]C([C]=[C])=O;95.0482:[C](=[C])[C]([C][C][O])[C];95.0864:C(=[C])([C])[C]([C][C])[C];107.0502:[C]1[C]C([C]=[C][C]1[C])=O;111.0452:C([C])([C]=[C][C]([C])[O])=O;123.0439:[C]([C])[C]C([C]=[C][C][O])=O;125.0601:[C]([C])[C]C([C]=[C][C][O])=O;125.0955:[C]1[C][C](C(=[C])[C]([C])[C]1)[O];135.0786:[C]1([C])[C]C([C]=[C]C1([C])[C])=O;141.0915:[C]([C])[C]C([C]=[C][C]([C])[O])=O;161.0962:[C]1([C])[C]C([C]=C([C][C])C1([C])[C])=O;179.1064:[C]1[C]C([C]=C2[C]([C][C][C]C12[C])[O])=O;180.1092:[C]1([C])[C]C([C]=C([C]([C])[O])C1([C])[C])=O;181.1119:[C]1([C])[C]C([C]=C([C]([C])[O])C1([C])[C])=O;219.1372:[C](=[C])[C]1[C][C](C2=[C]C([C][C]([C])C2([C])[C]1)=O)[O] 234.161979944 CNP0119745 C15H22O2 57.0694:[C4H7+H]+H+;91.0535:[C7H9-2H]+;93.037:[C6H7O-2H]+;95.0482:[C6H9O-2H]+;95.0864:[C7H9+H]+H+;107.0502:[C7H7O]+;111.0452:[C6H7O2]+;123.0439:[C7H9O2-2H]+;125.0601:[C7H9O2]+;125.0955:[C8H11O+H]+H+;135.0786:[C9H12O-H]+;141.0915:[C8H11O2+H]+H+;161.0962:[C11H14O-H]+;179.1064:[C11H14O2]+H+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA AHROGQKIGMNGTG 243.7602367463968 57.0694_99.9;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 17 35 957 957_CNP0119745 0.7724355441836365 0.7453308709940396 InChI=1S/C15H22O2/c1-11(7-8-16)5-6-14-12(2)9-13(17)10-15(14,3)4/h5-8,13,17H,9-10H2,1-4H3 696.0;796.0;348.0;1408.0;1308.0;348.0;1044.0;960.0;1244.0;696.0;696.0;1256.0;1056.0;1044.0;696.0;796.0;1508.0 2 57.0694:[C]([C])([C])[C];79.0206:[C]=[C][C]=[C][C]=O;91.0535:[C](=[C][C][C])[C]=[C][C];93.037:[C](=[C][C]=[C][C]=O)[C];95.0482:[C]=[C]C([C])=[C][C]=O;95.0864:[C]([C])=[C]C([C])([C])[C];107.0502:[C](=[C]C([C])=[C][C]=O)[C];117.0714:[C](=[C]C([C])=[C])[C]=C([C])[C];125.0955:[C]=1[C][C]([C]C([C])([C])[C]1)[O];135.0786:[C](=[C]C([C])=[C][C]=O)[C]=[C][C];157.0608:[C](=[C]C([C])=[C][C]=O)[C]=C([C])[C][C];159.0807:[C](=[C]C([C])=[C][C]=O)[C]=C([C])[C][C];161.0962:[C](=[C][C]=[C][C]=O)C(=[C][C])[C]([C])[C];179.1064:[C](=[C]C([C])=[C][C]=O)[C]=C([C])[C][C][O];180.1092:[C](=[C]C([C])=[C][C]=O)[C]=C([C])[C][C][O];181.1119:[C](=[C][C]=[C][C]=O)[C]C([C])([C])[C][C][O];219.1372:[C](=[C][C]=[C][C]=O)C1=C([C])[C][C]([C]C1([C])[C])[O] 234.161979944 CNP0306866 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H4O-H]+;91.0535:[C7H8-H]+;93.037:[C6H4O]+H+;95.0482:[C6H7O]+;95.0864:[C7H11]+;107.0502:[C7H7O]+;117.0714:[C9H11-2H]+;125.0955:[C8H12O]+H+;135.0786:[C9H10O]+H+;157.0608:[C11H11O-2H]+;159.0807:[C11H11O]+;161.0962:[C11H13O]+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H14O2+2H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA YMYPOEDCYSNBAO 243.7591525427713 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;117.0714_12.4;125.0955_19.4;135.0786_10.8;157.0608_11.1;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 17 35 957 957_CNP0306866 0.7640830032596325 0.7451625252753862 InChI=1S/C15H22O2/c1-9(2)11-5-7-15(4)8-6-12(16)10(3)13(15)14(11)17/h11,14,17H,1,5-8H2,2-4H3 1144.0;348.0;1256.0;1592.0;1244.0;1156.0;1044.0;1044.0;1592.0;1392.0;1308.0;796.0;1592.0;1156.0;696.0;696.0;696.0 2 57.0694:[C]([C])([C])[C];91.0535:[C][C][C](C(=[C])[C])[C];93.037:[C][C]C(C([C])=[C])=O;95.0482:[C][C][C]([C]=[C])[C][O];95.0864:[C][C][C](C(=[C])[C])[C];107.0502:[C]1[C]C([C]=[C][C]1[C])=O;111.0452:C([C])(C([C])=O)=[C][C][O];123.0439:[C][C]C(C([C])=[C][C][O])=O;125.0601:[C][C]C(C([C])=[C][C][O])=O;125.0955:[C]1[C][C][C]([C]C1([C])[C])[O];135.0786:[C]1[C]C(C([C])=[C]C1([C])[C])=O;141.0915:C([C])([C]=O)=C([C][O])[C]([C])[C];161.0962:[C]([C])C1([C])[C][C]C(C([C])=C1[C])=O;179.1064:[C]1[C][C][C](C2=[C]C([C][C]C12[C])=O)[O];180.1092:[C]([C])C1([C])[C][C]C(C([C])=C1[C][O])=O;181.1119:[C]([C])C1([C])[C][C]C(C([C])=C1[C][O])=O;219.1372:[C]1[C][C]([C]=[C])[C](C2=C([C])C([C][C]C12[C])=O)[O] 234.161979944 CNP0342234 C15H22O2 57.0694:[C4H7+H]+H+;91.0535:[C7H9-2H]+;93.037:[C6H7O-2H]+;95.0482:[C6H9O-2H]+;95.0864:[C7H9+H]+H+;107.0502:[C7H7O]+;111.0452:[C6H7O2]+;123.0439:[C7H9O2-2H]+;125.0601:[C7H9O2]+;125.0955:[C8H12O]+H+;135.0786:[C9H12O-H]+;141.0915:[C8H10O2+2H]+H+;161.0962:[C11H14O-H]+;179.1064:[C11H14O2]+H+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA OACKHCQOHPYTKY 243.70409537110407 57.0694_99.9;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 17 35 957 957_CNP0342234 0.7738607802335938 0.7448636850244756 InChI=1S/C15H22O2/c1-9-6-10-11(7-14(2,3)13(10)17)12(8-16)15(9)4-5-15/h10,13,16-17H,1,4-8H2,2-3H3 696.0;1856.0;348.0;1308.0;1772.0;1392.0;1420.0;1492.0;1044.0;960.0;1144.0;1144.0;1256.0;1056.0;796.0;696.0;796.0;1144.0 2 57.0694:[C]([C])([C])[C];79.0206:[C](=[C])[C][C][C][O];91.0535:[C]1[C]C1(C(=[C])[C])[C];93.037:[C]1[C]C1([C])[C][C][O];95.0482:C([C][O])(=[C])[C]([C])[C];95.0864:[C]1[C]C([C])([C])[C][C]1;107.0502:[C](=[C])[C][C][C]=[C][C][O];117.0714:[C]1[C]C12C(=[C])[C][C][C]=[C]2;125.0955:[C]1([C])[C][C]C([C])([C])[C]1[O];135.0786:[C]1([C])C([C]C([C])([C])[C]1[O])=[C];141.0915:C1([C][C]([C])[C]([C]1)[O])=[C][C][O];157.0608:[C]1[C]C12C(=[C])[C][C]([C]=C2[C])[C][O];159.0807:[C]1[C]C12C(=[C])[C][C]([C]=C2[C])[C][O];161.0962:[C]1[C]C12C(=[C])[C][C]C([C])=C2[C][O];179.1064:[C]1[C]C12C(=[C])[C][C]([C]=C2[C][O])[C][O];180.1092:[C]1[C]C12C(=[C])[C][C]([C]=C2[C][O])[C][O];181.1119:[C](=[C])[C][C]1C([C][C]([C])[C]1[O])=[C][C][O];219.1372:[C]1[C]C12C(=[C])[C][C]3C([C][C]([C])[C]3[O])=C2[C][O] 234.161979944 CNP0110915 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H5O-2H]+;91.0535:[C7H7]+;93.037:[C6H7O-2H]+;95.0482:[C6H7O]+;95.0864:[C7H9+H]+H+;107.0502:[C7H8O-H]+;117.0714:[C9H8]+H+;125.0955:[C8H13O]+;135.0786:[C9H12O-H]+;141.0915:[C8H11O2+H]+H+;157.0608:[C11H11O-2H]+;159.0807:[C11H11O]+;161.0962:[C11H14O-H]+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA ZVWRQSVBGORCLN 243.6063601918132 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;117.0714_12.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;157.0608_11.1;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 18 35 957 957_CNP0110915 0.7629214784549418 0.7446768011613888 InChI=1S/C15H22O2/c1-12-5-4-9-15(2,3)14(12)7-6-13(11-17)8-10-16/h8,10-11,14H,1,4-7,9H2,2-3H3 696.0;1291.0;348.0;1244.0;1044.0;1044.0;1408.0;348.0;796.0;696.0;1308.0;1044.0;1244.0;696.0;696.0;696.0 2 57.0694:[C]([C])([C])[C];79.0206:[C][C]=C([C])[C]=O;93.037:[C]([C]C(=[C])[C]=O)[C];95.0482:[C]([C]C(=[C])[C]=O)[C];95.0864:[C](=[C])[C]([C])[C]([C])[C];107.0502:[C]([C][C][C]=O)[C][C]=[C];111.0452:[C][C]C(=[C][C]=O)[C]=O;123.0439:[C]([C]C(=[C][C]=O)[C]=O)[C];125.0601:[C]([C]C(=[C][C]=O)[C]=O)[C];125.0955:[C]([C][C][C]=O)[C][C]([C])[C];135.0786:[C]([C]C(=[C])[C]=O)[C]C(=[C])[C];161.0962:[C]([C]C(=[C])[C]=O)[C]([C]=[C])[C]([C])[C];179.1064:[C]([C])C(=[C])[C][C][C]C(=[C][C]=O)[C]=O;180.1092:[C]([C]C(=[C][C]=O)[C]=O)[C]C([C])([C])[C];181.1119:[C]([C]C(=[C][C]=O)[C]=O)[C]C([C])([C])[C];219.1372:[C]1[C][C][C]([C])[C]([C][C]C(=[C][C]=O)[C]=O)C1=[C] 234.161979944 CNP0136011 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H5O-2H]+;93.037:[C6H7O-2H]+;95.0482:[C6H7O]+;95.0864:[C7H11]+;107.0502:[C7H8O-H]+;111.0452:[C6H7O2]+;123.0439:[C7H8O2-H]+;125.0601:[C7H8O2]+H+;125.0955:[C8H12O]+H+;135.0786:[C9H11O]+;161.0962:[C11H15O-2H]+;179.1064:[C11H14O2]+H+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA TYSODAIFERNCLV 243.54524015256243 57.0694_99.9;79.0206_12.4;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 16 35 957 957_CNP0136011 0.758322731099046 0.7441024164860688 InChI=1S/C15H22O2/c1-10(6-8-14-15(3,4)17-14)12-7-5-11(2)13(16)9-12/h5,12,14H,1,6-9H2,2-4H3 896.0;1244.0;348.0;1244.0;796.0;696.0;1044.0;1244.0;1291.0;348.0;348.0;1604.0;1256.0;1056.0;796.0;696.0;696.0 2 57.0694:[C][C][C]=[C];79.0206:[C](=[C])[C][C][C]=O;91.0535:[C]([C]=[C][C])[C][C]=[C];93.037:[C]1[C]=[C]C([C][C]1)=O;95.0482:[C]1[C]=[C]C([C][C]1)=O;95.0864:[C][C]C(=[C])[C]([C])[C];107.0502:C(=[C])([C])[C]([C])[C][C]=O;117.0714:[C]1[C]=C([C])[C][C][C]1[C]=[C];125.0955:[C]([C][C]=[C])[C]1C([C])([C])O1;135.0786:[C]1[C]=C([C])C([C][C]1[C]=[C])=O;141.0915:[C]([C]C(=[C])[C][C][C]=O)[C][O];159.0807:[C]1[C]=[C]C([C][C]1C(=[C])[C][C][C])=O;161.0962:[C]1[C]=[C]C([C][C]1C(=[C])[C][C][C])=O;179.1064:[C]([C]C(=[C])[C][C][C]=O)[C]1C([C])([C])O1;180.1092:[C]([C]C(=[C])[C][C][C]=O)[C]1C([C])([C])O1;181.1119:[C]([C]C(=[C])[C][C][C]=O)[C]1C([C])([C])O1;219.1372:[C]1[C]=[C]C([C][C]1C(=[C])[C][C][C]2C([C])([C])O2)=O 234.161979944 CNP0334640 C15H22O2 57.0694:[C4H6+2H]+H+;79.0206:[C5H5O-2H]+;91.0535:[C7H9-2H]+;93.037:[C6H6O-H]+;95.0482:[C6H6O]+H+;95.0864:[C7H11]+;107.0502:[C7H9O-2H]+;117.0714:[C9H11-2H]+;125.0955:[C8H13O]+;135.0786:[C9H11O]+;141.0915:[C8H10O2+2H]+H+;159.0807:[C11H13O-2H]+;161.0962:[C11H13O]+;179.1064:[C11H16O2-H]+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA COPMDTOSSWNRBZ 243.35738865312996 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;117.0714_12.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 17 35 957 957_CNP0334640 0.7770338925994505 0.7437747995509909 InChI=1S/C15H22O2/c1-9(2)12-8-15(4)10(3)13(16)6-5-11(15)7-14(12)17/h7,10,12-13,16H,1,5-6,8H2,2-4H3 1256.0;1244.0;348.0;1903.0;1408.0;796.0;1392.0;1044.0;1044.0;960.0;1044.0;1492.0;1244.0;796.0;696.0;696.0;696.0 2 57.0694:[C]([C])[C][C];79.0206:[C](=[C])[C]([C])[C]=O;91.0535:C(=[C])([C])[C]([C])[C][C];93.037:[C](=[C])[C]([C])C([C])=O;95.0482:C(=[C])([C])[C]([C])[C]=O;95.0864:[C]([C])[C]([C])C([C])=[C];107.0502:[C]1=[C]C([C][C][C]1[C])=O;111.0452:[C]([C][C]=[C][C]=O)[C][O];125.0955:[C]1[C][C][C]([C])[C]([C])[C]1[O];135.0786:[C][C]C1=[C]C([C][C][C]1[C])=O;141.0915:[C]([C][C]=[C][C]=O)[C]([C][C])[O];159.0807:[C](=[C])[C]1[C]C([C])([C][C])[C]=[C]C1=O;161.0962:C(=[C])([C])[C]1[C][C]([C])C([C])=[C]C1=O;179.1064:[C]1[C]C2=[C]C([C][C]C2([C])[C][C]1[O])=O;180.1092:[C]1[C]C(=[C][C]=O)C([C])([C])[C]([C])[C]1[O];181.1119:[C]1[C]C(=[C][C]=O)C([C])([C])[C]([C])[C]1[O];219.1372:[C]1[C]C2=[C]C([C]([C]C2([C])[C]([C])[C]1[O])[C]=[C])=O 234.161979944 CNP0128254 C15H22O2 57.0694:[C4H6+2H]+H+;79.0206:[C5H5O-2H]+;91.0535:[C7H9-2H]+;93.037:[C6H6O-H]+;95.0482:[C6H8O-H]+;95.0864:[C7H10]+H+;107.0502:[C7H7O]+;111.0452:[C6H7O2]+;125.0955:[C8H13O]+;135.0786:[C9H11O]+;141.0915:[C8H11O2+H]+H+;159.0807:[C11H13O-2H]+;161.0962:[C11H14O-H]+;179.1064:[C11H14O2]+H+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA AJFPOVBARCSOLH 243.25024210981456 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;125.0955_19.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 17 35 957 957_CNP0128254 0.7701374129414635 0.7437664331687229 InChI=1S/C15H22O2/c1-10-6-11-7-15(2,3)8-13(11)14(9-17)12(10)4-5-16/h6,16-17H,4-5,7-9H2,1-3H3 696.0;348.0;1672.0;1772.0;1572.0;1224.0;1672.0;1672.0;1672.0;1772.0;1572.0;1572.0;1144.0;1224.0;1156.0;1044.0;696.0;796.0;1672.0 2 57.0694:[C]([C])([C])[C];91.0535:c1([c])[C][C]([C])[C][c]1;93.037:[C]([C]c([c][C])[c])[O];95.0482:[C]([C]c([c][C])[c])[O];95.0864:[c]1[C]C([C])([C])[C][c]1;107.0502:[C]([C]c(c([C])[c])[c])[O];111.0452:[C]([C]c([c])[c][C][O])[O];117.0714:c1([c])[C]C([C])([C])[C]c1[c];123.0439:[C]([C]c([c][c])[c][C][O])[O];125.0601:[C]([C]c([c][c])[c][C][O])[O];125.0955:[c]([C]C([C])([C])[C])[c][C][O];135.0786:c1([C])[c][c][c]c([C][O])c1[C];141.0915:[C]([C]c(c([C])[c])[c][C][O])[O];159.0807:[C][C]c1c([C])[c][c]c([C])c1[C][O];161.0962:c1([C])[c]c([C])c([C])c([C][O])c1[C];179.1064:[C]([C]c1c([C])[c][c]c([C])c1[C][O])[O];180.1092:[C]([C]c1c([C])[c][c]c([C])c1[C][O])[O];181.1119:[C]([C][c]c([C][O])c1[C][C]([C])[C][c]1)[O];219.1372:[C]([C]c1[c][c]c2[C]C([C])([C])[C]c2c1[C][O])[O] 234.161979944 CNP0205208 C15H22O2 57.0694:[C4H8]+H+;91.0535:[C7H8-H]+;93.037:[C6H7O-2H]+;95.0482:[C6H7O]+;95.0864:[C7H10]+H+;107.0502:[C7H8O-H]+;111.0452:[C6H8O2-H]+;117.0714:[C9H10-H]+;123.0439:[C7H9O2-2H]+;125.0601:[C7H9O2]+;125.0955:[C8H13O]+;135.0786:[C9H9O+H]+H+;141.0915:[C8H12O2]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H13O]+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA BQJOEAFEARPHDH 243.2475058991853 57.0694_99.9;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;117.0714_12.4;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 19 35 957 957_CNP0205208 0.8010327253349224 0.7437545006624106 InChI=1S/C15H22O2/c1-8(2)11-6-5-9(3)13-12(11)7-10(4)14(16)15(13)17/h7-9,11,16-17H,5-6H2,1-4H3 696.0;1684.0;348.0;1772.0;1920.0;2020.0;1244.0;1256.0;1572.0;696.0;1920.0;1772.0;1256.0;1672.0;1156.0;1056.0;696.0;796.0;1672.0 2 57.0694:[C]([C])([C])[C];79.0206:c([C])([c])[c][c][O];91.0535:[C]1[C][C]([C])[c][c][C]1;93.037:[c]([C])[c][c][c][c][O];95.0482:[c]([C])[c][c][c][c][O];95.0864:[C]([C][C][C])[C][C][C];107.0502:c1([C])[c][c][c]c([c]1)[O];111.0452:c([C])([c])c(c([c])[O])[O];123.0439:c1([C])[c][c][c]c(c1[O])[O];125.0601:[C]([C])[c]c(c([c][C])[O])[O];125.0955:[C]1[C][C]([C])c([c][C]1)[c][O];135.0786:[C]([C])c1[c][c]c([C])[c]c1[O];141.0915:[C]([C])([C])[c]c(c([c][C])[O])[O];159.0807:[C][C][C]([C])c1[c][c]c([C])[c]c1[O];161.0962:[C][C][C]([C])c1[c][c]c([C])[c]c1[O];179.1064:[C][C][C]([C])c1[c][c]c([C])c(c1[O])[O];180.1092:[C][C][C]([C])c1[c][c]c([C])c(c1[O])[O];181.1119:[C]1[C][C]([C])c([c][C]1[C][C])c([c][O])[O];219.1372:[C]1[C][C]([C])c2c([c]c([C])c(c2[O])[O])[C]1[C][C] 234.161979944 CNP0191834 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H4O-H]+;91.0535:[C7H9-2H]+;93.037:[C6H5O]+;95.0482:[C6H5O+H]+H+;95.0864:[C7H13-2H]+;107.0502:[C7H4O+2H]+H+;111.0452:[C6H6O2]+H+;123.0439:[C7H6O2]+H+;125.0601:[C7H9O2]+;125.0955:[C8H10O+2H]+H+;135.0786:[C9H8O+2H]+H+;141.0915:[C8H11O2+H]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H12O]+H+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA CGMRLDYEJWKTEX 243.24360339394963 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 19 35 957 957_CNP0191834 0.8577644243876832 0.7436858210235442 InChI=1S/C15H22O2/c1-9-5-4-6-10-7-11(17)12-13(15(9,10)3)14(12,2)8-16/h7,9,12-13,16H,4-6,8H2,1-3H3 696.0;1144.0;348.0;1156.0;1044.0;1308.0;1320.0;796.0;1492.0;960.0;1492.0;1044.0;1756.0;1144.0;1044.0;696.0;796.0;1392.0 2 57.0694:[C]([C])[C][C];79.0206:[C]1([C]=O)[C][C]1[C];93.037:[C]1([C]=O)[C]C1([C])[C];95.0482:[C][C][C][C]=[C][C]=O;95.0864:[C]1[C][C][C][C]([C])[C]1;107.0502:C([C])([C]1[C]C1([C])[C])=O;111.0452:[C]1([C]=O)[C]C1([C])[C][O];123.0439:[C]=[C]C([C][C]([C])[C][O])=O;125.0601:C([C])([C]1[C]C1([C])[C][O])=O;125.0955:[C]([C])[C]([C])[C][C]([C])[C][O];135.0786:[C]1[C][C]C(=[C][C]=O)[C]([C])[C]1;141.0915:[C]1([C]=O)[C](C1([C])[C][O])[C][C];159.0807:[C]([C])C1=[C]C([C]2[C]([C]2[C])[C]1[C])=O;161.0962:[C]1[C][C]C2=[C]C([C][C]C2([C])[C]1)=O;179.1064:C1([C])=[C]C([C]2[C](C2([C])[C][O])[C]1[C])=O;180.1092:C1([C])=[C]C([C]2[C](C2([C])[C][O])[C]1[C])=O;181.1119:[C]([C])([C])[C]([C])[C]1[C]([C]=O)C1([C])[C][O];219.1372:[C]1[C][C]C2=[C]C([C]3[C](C3([C])[C][O])C2([C])[C]1)=O 234.161979944 CNP0203463 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H4O-H]+;93.037:[C6H6O-H]+;95.0482:[C6H7O]+;95.0864:[C7H10]+H+;107.0502:[C7H7O]+;111.0452:[C6H8O2-H]+;123.0439:[C7H8O2-H]+;125.0601:[C7H9O2]+;125.0955:[C8H14O-H]+;135.0786:[C9H11O]+;141.0915:[C8H11O2+H]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H13O]+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H17O2]+;219.1372:[C14H19O2]+ UHFFFAOYSA LIVASJQCBXDCNE 243.2211418386612 57.0694_99.9;79.0206_12.4;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 18 35 957 957_CNP0203463 0.7682398152596535 0.743583900876102 InChI=1S/C15H22O2/c1-8-11(16)12-15(17-12)6-9-5-13(2,3)7-10(9)14(8,15)4/h9-12,16H,1,5-7H2,2-4H3 696.0;348.0;1492.0;1392.0;796.0;1056.0;1144.0;796.0;696.0;1392.0;1392.0;1592.0;1156.0;1056.0;696.0;796.0;1392.0 2 57.0694:[C]([C])([C])[C];93.037:[C](=[C])[C]([C])[C]1[C]O1;95.0482:[C](=[C])[C]([C])[C]1[C]O1;95.0864:[C]1[C]C([C])([C])[C][C]1;107.0502:C1(=[C])[C][C]2[C]([C]1[C])O2;111.0452:C1(=[C])[C]([C]2[C]([C]1)O2)[O];123.0439:C1(=[C])[C]([C]2[C]([C]1[C])O2)[O];125.0601:C1(=[C])[C]([C]2[C]([C]1[C])O2)[O];125.0955:[C]([C][C]([C])[C])[C][C]1[C]O1;135.0786:[C](=[C])C1([C])[C][C][C]C21[C]O2;141.0915:[C]1[C]C2([C]([C][O])O2)[C]([C])[C]1;159.0807:C1(=[C])[C][C]2C3([C][C][C]([C])C13[C])O2;161.0962:C1(=[C])[C][C]2C3([C][C][C]([C])C13[C])O2;179.1064:C1(=[C])[C]([C]2C3([C][C][C]([C])C13[C])O2)[O];180.1092:C1(=[C])[C]([C]2C3([C][C][C]([C])C13[C])O2)[O];181.1119:[C]([C][C]1[C]([C][O])O1)[C][C]C([C])([C])[C];219.1372:C1(=[C])[C]([C]2C3([C][C]4[C][C]([C])[C][C]4C13[C])O2)[O] 234.161979944 CNP0145068 C15H22O2 57.0694:[C4H8]+H+;93.037:[C6H6O-H]+;95.0482:[C6H6O]+H+;95.0864:[C7H12-H]+;107.0502:[C7H6O]+H+;111.0452:[C6H5O2+H]+H+;123.0439:[C7H8O2-H]+;125.0601:[C7H8O2]+H+;125.0955:[C8H12O]+H+;135.0786:[C9H10O]+H+;141.0915:[C8H10O2+2H]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H12O]+H+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H17O2]+;219.1372:[C14H19O2]+ UHFFFAOYSA QHQAVLXSWRSSCY 243.18780903341403 57.0694_99.9;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 17 35 957 957_CNP0145068 0.7611697549635676 0.7433946910264069 InChI=1S/C15H22O2/c1-9(2)12-7-8-17-15(12)14-10(3)5-6-13(14)11(4)16/h7-10,13-14H,5-6H2,1-4H3 696.0;1044.0;348.0;2034.0;796.0;696.0;1539.0;1044.0;2051.0;2251.0;2051.0;348.0;1044.0;1903.0;1244.0;696.0;796.0;1324.0 2 57.0694:[C][C][C][C];79.0206:[c]1[c][c]c([C])o1;91.0535:[c][c]c([C]([C])[C])[c];93.037:[c]1[c]c([C][C])[c]o1;95.0482:[c]1[c]c([C][C])[c]o1;95.0864:[C]([C][C][C])[C][C][C];107.0502:[c]1[c]c([C][C])c([C])o1;111.0452:C([C])([C]([C])[C][c]o)=O;123.0439:[C]([C])[C]([C]C([C])=O)[c]o;125.0601:[C]([C])[C]([C]C([C])=O)[c]o;125.0955:[C]1[C][C]([C])[C][C]1C([C])=O;135.0786:[c]1[c]c([C][C])c([C][C][C])o1;141.0915:[C]1[C][C][C]([C]1C([C])=O)[c]o;161.0962:[C][C][C]([C])[C]c1c([c][c]o1)[C][C];179.1064:[c]1[c]c([C]([C])[C])c([C][C]C([C])=O)o1;180.1092:[c]1[c]c([C]([C])[C])c([C][C]C([C])=O)o1;181.1119:[C]1[C][C]([C])[C]([C]1C([C])=O)[c]o[c][c];219.1372:[C]1[C][C]([C])[C]([C]1C([C])=O)c2c([c][c]o2)[C][C] 234.161979944 CNP0258428 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H3O]+;91.0535:[C7H9-2H]+;93.037:[C6H6O-H]+;95.0482:[C6H6O]+H+;95.0864:[C7H12-H]+;107.0502:[C7H7O]+;111.0452:[C6H7O2]+;123.0439:[C7H9O2-2H]+;125.0601:[C7H9O2]+;125.0955:[C8H13O]+;135.0786:[C9H11O]+;141.0915:[C8H10O2+2H]+H+;161.0962:[C11H15O-2H]+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA DVIZGXBTTFXQQC 243.1259282843275 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 18 35 957 957_CNP0258428 0.7774671294941949 0.7433045774726923 InChI=1S/C15H22O2/c1-10-6-5-7-11-8-12(16)15(9-14(10,11)4)13(2,3)17-15/h8,10H,5-7,9H2,1-4H3 696.0;1592.0;348.0;1492.0;1392.0;1308.0;1404.0;796.0;1392.0;960.0;1144.0;1044.0;1756.0;1256.0;1056.0;696.0;796.0;1144.0 2 57.0694:[C]([C])[C][C];79.0206:[C]([C])[C]=[C][C]=O;93.037:[C](=[C][C]=O)[C]([C])[C];95.0482:[C][C][C][C]=[C][C]=O;95.0864:[C]1[C][C][C][C]([C])[C]1;107.0502:[C]1=[C]C([C][C][C]1[C])=O;111.0452:C1([C])([C])C([C])([C]=O)O1;123.0439:[C]=[C]C([C]1C([C])([C])O1)=O;125.0601:C([C])(C1([C])C([C])([C])O1)=O;125.0955:[C]([C][C][C]=[C][C]=O)[C][C];135.0786:[C]1[C][C]C(=[C][C]=O)[C]([C])[C]1;141.0915:C1([C])([C])C([C][C][C])([C]=O)O1;159.0807:[C]1[C][C]C2=[C]C([C][C]C2([C])[C]1)=O;161.0962:[C]1[C][C]C2=[C]C([C][C]C2([C])[C]1)=O;179.1064:C1([C])=[C]C(C2([C][C]1[C])C([C])([C])O2)=O;180.1092:C1([C])=[C]C(C2([C][C]1[C])C([C])([C])O2)=O;181.1119:[C][C][C][C]=[C]C(C1([C])C([C])([C])O1)=O;219.1372:[C]1[C][C]C2=[C]C(C3([C]C2([C])[C]1)C([C])([C])O3)=O 234.161979944 CNP0171433 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H5O-2H]+;93.037:[C6H6O-H]+;95.0482:[C6H7O]+;95.0864:[C7H10]+H+;107.0502:[C7H6O]+H+;111.0452:[C6H8O2-H]+;123.0439:[C7H7O2]+;125.0601:[C7H9O2]+;125.0955:[C8H11O+H]+H+;135.0786:[C9H11O]+;141.0915:[C8H11O2+H]+H+;159.0807:[C11H13O-2H]+;161.0962:[C11H13O]+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA STRDNIOHABKLGY 243.09645680482632 57.0694_99.9;79.0206_12.4;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 18 35 957 957_CNP0171433 0.780455099393225 0.7431274722211999 InChI=1S/C15H22O2/c1-9(2)13-8-15(4)10(3)5-12(16)6-11(15)7-14(13)17/h7,10,12-13,16H,1,5-6,8H2,2-4H3 1492.0;1244.0;348.0;1903.0;1408.0;796.0;1392.0;1044.0;1044.0;960.0;1044.0;1492.0;1244.0;796.0;696.0;696.0;696.0 2 57.0694:[C]([C])[C][C];79.0206:[C](=[C])[C]([C])[C]=O;91.0535:C(=[C])([C])[C]([C])[C][C];93.037:[C](=[C])[C]([C])C([C])=O;95.0482:C(=[C])([C])[C]([C])[C]=O;95.0864:[C]([C])C([C])([C])[C]=[C];107.0502:[C]1=[C]C([C][C][C]1[C])=O;111.0452:[C]([C][C]([C])[O])=[C][C]=O;125.0955:[C]1([C])[C][C]([C][C][C]1[C])[O];135.0786:[C]([C])C1([C])[C][C]C([C]=[C]1)=O;141.0915:[C]([C])[C][C]([C][C]=[C][C]=O)[O];159.0807:[C](=[C])[C]1[C]C([C])([C][C])[C]=[C]C1=O;161.0962:C(=[C])([C])[C]1[C][C]([C])C([C])=[C]C1=O;179.1064:[C]1[C][C]([C]C2=[C]C([C][C]C12[C])=O)[O];180.1092:[C]1([C])[C][C]([C]C(=[C][C]=O)C1([C])[C])[O];181.1119:[C]1([C])[C][C]([C]C(=[C][C]=O)C1([C])[C])[O];219.1372:[C](=[C])[C]1[C]C2([C])[C]([C])[C][C]([C]C2=[C]C1=O)[O] 234.161979944 CNP0382638 C15H22O2 57.0694:[C4H7+H]+H+;79.0206:[C5H5O-2H]+;91.0535:[C7H9-2H]+;93.037:[C6H6O-H]+;95.0482:[C6H8O-H]+;95.0864:[C7H10]+H+;107.0502:[C7H7O]+;111.0452:[C6H7O2]+;125.0955:[C8H13O]+;135.0786:[C9H11O]+;141.0915:[C8H11O2+H]+H+;159.0807:[C11H13O-2H]+;161.0962:[C11H14O-H]+;179.1064:[C11H14O2]+H+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA AOEKZWCEBPJREY 243.0385348433261 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;125.0955_19.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 17 35 957 957_CNP0382638 0.7719348196184143 0.7429107806137544 InChI=1S/C15H22O2/c1-10-5-6-15(16)11(2)7-12-8-13(3,4)9-14(10,12)17-15/h7-8,10,16H,5-6,9H2,1-4H3 696.0;348.0;1868.0;1504.0;1404.0;1504.0;1504.0;1404.0;1392.0;1404.0;1504.0;1504.0;1656.0;1156.0;1056.0;696.0;796.0;1060.0 2 57.0694:[C]([C])([C])[C];91.0535:[C]1=[C]C([C])([C])[C][C]1;93.037:C([C])(=[C][C]=[C])[C][O];95.0482:C([C])(=[C][C]=[C])[C][O];95.0864:[C]([C])[C][C][C]([C])[C];107.0502:C([C])(=[C][C]=[C])[C]([C])[O];111.0452:C([C])(=[C][C]=[C])[C]([O])[O];123.0439:C1([C])=[C]C(=[C])[C]O[C]1[O];125.0601:C([C])(=[C][C]=[C])C([C])([O])[O];125.0955:[C]([C])([C])[C]([C][C]([C])[C])[O];135.0786:C([C])(=[C][C]=[C][C]([C])[C])[C][O];141.0915:[C]([C])([C])[C]OC([C])([C][C])[O];159.0807:[C]1[C][C]([C])[C]2C([C]=C([C])[C]1O2)=[C];161.0962:[C]1[C][C]([C])[C]2C([C]=C([C])[C]1O2)=[C];179.1064:[C]1[C][C]([C])[C]2C([C]=C([C])C1([O])O2)=[C];180.1092:[C]1[C][C]([C])[C]2C([C]=C([C])C1([O])O2)=[C];181.1119:[C]1[C][C]([C])C2([C])[C][C]=C([C])C1([O])O2;219.1372:[C]1[C][C]C23[C]C([C])([C])[C]=C3[C]=C([C])C1([O])O2 234.161979944 CNP0198978 C15H22O2 57.0694:[C4H8]+H+;91.0535:[C7H9-2H]+;93.037:[C6H6O-H]+;95.0482:[C6H6O]+H+;95.0864:[C7H12-H]+;107.0502:[C7H8O-H]+;111.0452:[C6H6O2]+H+;123.0439:[C7H6O2]+H+;125.0601:[C7H8O2]+H+;125.0955:[C8H14O-H]+;135.0786:[C9H12O-H]+;141.0915:[C8H12O2]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H12O]+H+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA XJZWWPVGDNZITE 242.9676662336258 57.0694_99.9;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 18 35 957 957_CNP0198978 0.774260873446603 0.7427652351713481 InChI=1S/C15H22O2/c1-10(2)12-7-8-15(4,17-16)14-6-5-11(3)9-13(12)14/h5-6,9-10,12,16H,7-8H2,1-4H3 696.0;348.0;696.0;1572.0;1672.0;1044.0;1772.0;1572.0;942.0;1042.0;1672.0;1572.0;942.0;842.0;696.0;796.0;1224.0 2 57.0694:[C]([C])([C])[C];91.0535:[c]1[c]c([C])[c][c][c]1;95.0864:[C]([C])([C])[C]([C])[c][c];111.0452:[c]([c])[c]C([C])([C])O[O];117.0714:[c]1[c]c([C])[c]c([C][C])[c]1;123.0439:[C]1[C][C][c][c]C1([C])O[O];125.0601:[C]1[C][C][c][c]C1([C])O[O];125.0955:[C]([C][C][C]([C])[C])[C]([C])[O];135.0786:[c]1[c]c([C])[c][c]c1[C]([C])[O];141.0915:[c]([c][c][C])[c]C([C])([C])O[O];157.121:[C]([C][C][C]([C])[C])C([C])([c])O[O];159.0807:[c]1[c]c([C])[c][c]c1C([C])([C][C])[O];161.0962:[c]1[c]c([C])[c][c]c1C([C])([C][C])[O];179.1064:[c]1[c]c([C])[c][c]c1C([C])([C][C])O[O];180.1092:[c]1[c]c([C])[c][c]c1C([C])([C][C])O[O];181.1119:[C]1[C][C]([C]([C])[C])[c]c([c])C1([C])O[O];219.1372:[c]1[c]c([C])[c]c2[C]([C][C]C([C])(c12)O[O])[C][C] 234.161979944 CNP0434027 C15H22O2 57.0694:[C4H8]+H+;91.0535:[C7H6]+H+;95.0864:[C7H11]+;111.0452:[C6H8O2-H]+;117.0714:[C9H9]+;123.0439:[C7H9O2-2H]+;125.0601:[C7H9O2]+;125.0955:[C8H14O-H]+;135.0786:[C9H8O+2H]+H+;141.0915:[C8H11O2+H]+H+;157.121:[C9H16O2]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H12O]+H+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H17O2]+;219.1372:[C14H19O2]+ UHFFFAOYSA SJCKNBQSKDKTTA 242.9200658522675 57.0694_99.9;91.0535_48.6;95.0864_12.4;111.0452_14.3;117.0714_12.4;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;157.121_10.8;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 17 35 957 957_CNP0434027 0.8029510879587233 0.7427032694693723 InChI=1S/C15H22O2/c1-9(2)11-8-15(4)10(3)5-6-13(16)12(15)7-14(11)17/h7,10,13,16H,5-6,8H2,1-4H3 696.0;1244.0;348.0;1903.0;1408.0;796.0;1392.0;1044.0;1044.0;960.0;1144.0;1492.0;1156.0;1044.0;696.0;696.0;696.0 2 57.0694:[C][C][C][C];79.0206:[C]([C])=C([C])[C]=O;91.0535:C([C])([C])=C([C])[C][C];93.037:[C]([C])=C([C])C([C])=O;95.0482:C([C])([C])=C([C])[C]=O;95.0864:[C]([C])([C])[C]([C])[C]=[C];107.0502:C([C])([C])=[C]C([C]=[C])=O;111.0452:[C]([C])[C]([C]=[C][C]=O)[O];125.0955:[C]1[C][C]([C])[C]([C])[C][C]1[O];135.0786:[C]([C])=C1[C][C]([C])[C]=[C]C1=O;141.0915:[C]([C][C][C])[C]([C]=[C][C]=O)[O];159.0807:C([C])([C])=C1[C][C]([C])C(=[C]C1=O)[C];161.0962:[C]([C])=C1[C]C([C])([C][C])[C]=[C]C1=O;179.1064:C([C])([C])=C1[C][C]([C])C(=[C]C1=O)[C][O];180.1092:[C]1[C][C]([C])C([C])([C])C(=[C][C]=O)[C]1[O];181.1119:[C]1[C][C]([C])C([C])([C])C(=[C][C]=O)[C]1[O];219.1372:[C]1[C][C]([C])C2([C])[C]C(=[C][C])C([C]=C2[C]1[O])=O 234.161979944 CNP0362760 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H5O-2H]+;91.0535:[C7H9-2H]+;93.037:[C6H6O-H]+;95.0482:[C6H8O-H]+;95.0864:[C7H10]+H+;107.0502:[C7H7O]+;111.0452:[C6H7O2]+;125.0955:[C8H13O]+;135.0786:[C9H9O+H]+H+;141.0915:[C8H11O2+H]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H13O]+;179.1064:[C11H14O2]+H+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA QGDQQZUIBMCIHH 242.8998000782493 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;125.0955_19.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 17 35 957 957_CNP0362760 0.7736032733929087 0.742630462143819 InChI=1S/C15H22O2/c1-8-4-5-10-9(2)12(17)6-11-14(13(8)10)15(11,3)7-16/h8,11,13-14,16H,4-7H2,1-3H3 696.0;1592.0;348.0;1244.0;1144.0;1044.0;1144.0;1156.0;1044.0;796.0;1392.0;796.0;1508.0;1144.0;1044.0;696.0;796.0;1392.0 2 57.0694:[C][C][C][C];79.0206:C([C])(=[C][C])[C]=O;91.0535:[C]1[C][C][C]C1=[C][C];93.037:[C]1([C][C]=O)[C][C]1[C];95.0482:[C]([C])[C]=C([C])[C]=O;95.0864:[C]1[C][C][C]C1=[C][C];107.0502:[C]1([C][C]=O)[C]C1([C])[C];111.0452:[C]1([C][C]=O)[C][C]1[C][O];125.0601:[C]1([C][C]=O)[C]C1([C])[C][O];125.0955:[C]([C])[C][C]1[C]C1([C])[C][O];135.0786:[C]1[C][C]([C])[C]C1=C([C])[C]=O;141.0915:[C]1([C]C([C])=O)[C]C1([C])[C][O];159.0807:C1([C])=C([C])[C][C]2[C]([C]C1=O)[C]2[C];161.0962:[C]1[C][C][C]2C1=C([C])C([C][C][C]2)=O;179.1064:C1([C])=[C][C][C]2[C]([C]C1=O)C2([C])[C][O];180.1092:C1([C])=[C][C][C]2[C]([C]C1=O)C2([C])[C][O];181.1119:[C]([C])([C])[C][C]1[C]([C][C]=O)C1([C])[C][O];219.1372:[C]1[C][C][C]2C1=C([C])C([C][C]3[C]2C3([C])[C][O])=O 234.161979944 CNP0276867 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H5O-2H]+;91.0535:[C7H9-2H]+;93.037:[C6H6O-H]+;95.0482:[C6H7O]+;95.0864:[C7H9+H]+H+;107.0502:[C7H8O-H]+;111.0452:[C6H7O2]+;125.0601:[C7H10O2-H]+;125.0955:[C8H13O]+;135.0786:[C9H12O-H]+;141.0915:[C8H10O2+2H]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H13O]+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H17O2]+;219.1372:[C14H19O2]+ UHFFFAOYSA FFODVFHYFVHCLI 242.87598857027825 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 18 35 957 957_CNP0276867 0.7658644425249351 0.7423854473982988 InChI=1S/C15H22O2/c1-10-5-4-6-11(9-16)7-12-13(8-14(10)17)15(12,2)3/h5,7,9,12-14,17H,4,6,8H2,1-3H3 1492.0;1492.0;348.0;1244.0;1408.0;960.0;960.0;1044.0;1408.0;1308.0;960.0;796.0;1060.0;1256.0;1056.0;796.0;696.0;696.0 2 57.0694:[C]([C])([C])[C];79.0206:[C](=[C][C][C])[C]=O;91.0535:[C]([C][C][C]=[C])=[C][C];93.037:[C]([C][C][C][C]=O)=[C];95.0482:[C][C][C]C(=[C])[C]=O;95.0864:[C]1([C])[C]([C])C1([C])[C];107.0502:[C]([C][C]C(=[C])[C]=O)=[C];123.0439:[C]([C][C][C][C]=O)=[C][C][O];125.0601:[C]([C][C][C][C]=O)=[C][C][O];125.0955:[C]1([C])[C]([C][C][O])C1([C])[C];135.0786:C([C])(=[C][C]1[C]C1([C])[C])[C]=O;141.0915:[C]([C][C][C][C]=O)=C([C])[C][O];159.0807:C([C])(=[C][C]1[C]([C][C])C1([C])[C])[C]=O;161.0962:C([C])(=[C][C]1[C]([C][C])C1([C])[C])[C]=O;179.1064:C([C])(=[C][C]1[C]([C][C][O])C1([C])[C])[C]=O;180.1092:C([C])(=[C][C]1[C]([C][C][O])C1([C])[C])[C]=O;181.1119:C([C])(=[C][C]1[C]([C][C][O])C1([C])[C])[C]=O;219.1372:[C]=1[C][C]C(=[C][C]2[C]([C][C]([C]1)[O])C2([C])[C])[C]=O 234.161979944 CNP0303121 C15H22O2 57.0694:[C4H7+H]+H+;79.0206:[C5H4O-H]+;91.0535:[C7H9-2H]+;93.037:[C6H6O-H]+;95.0482:[C6H7O]+;95.0864:[C7H11]+;107.0502:[C7H7O]+;123.0439:[C7H8O2-H]+;125.0601:[C7H8O2]+H+;125.0955:[C8H13O]+;135.0786:[C9H12O-H]+;141.0915:[C8H11O2+H]+H+;159.0807:[C11H13O-2H]+;161.0962:[C11H13O]+;179.1064:[C11H16O2-H]+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA HWYGETKWTYJBKT 242.79585692800663 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 18 35 957 957_CNP0303121 0.7694524980159962 0.7423549984760243 InChI=1S/C15H22O2/c1-10-5-4-6-14(3)9-15(16)13(7-12(10)14)11(2)8-17-15/h12,16H,1,4-9H2,2-3H3 1492.0;1156.0;348.0;1244.0;1156.0;1056.0;1144.0;1156.0;796.0;1592.0;796.0;1768.0;1504.0;1492.0;1756.0;1156.0;796.0;696.0;696.0 2 57.0694:[C]([C])([C])[C];79.0206:C=1([C])[C]O[C][C]1;91.0535:[C]1[C][C][C][C]C1=[C];93.037:C=1([C])[C]O[C]C1[C];95.0482:C=1([C])[C]O[C]C1[C];95.0864:[C]1[C][C][C][C]C1=[C];107.0502:C=1([C])[C]O[C]([C])C1[C];111.0452:C=1([C])[C]O[C](C1[C])[O];123.0439:C=1([C])[C]O[C](C1[C][C])[O];125.0601:C=1([C])[C]OC([C])(C1[C])[O];125.0955:[C]1[C][C][C]([C]C1([C])[C])[O];135.0786:C(=[C])([C])[C][C][C]=C([C])[C][O];141.0915:C=1([C])[C]OC([C])(C1[C][C])[O];157.121:[C]([C])[C]([C])[C][C]([O])O[C][C][C];161.0962:C=1([C])[C]O[C]2[C]C([C])([C])[C][C]C12;179.1064:C=1([C])[C]OC2([C]C([C])([C])[C][C]C12)[O];180.1092:C=1([C])[C]OC2([C]C([C])([C])[C][C]C12)[O];181.1119:C=1([C])[C]OC2([C]C([C])([C])[C][C]C12)[O];219.1372:[C]1[C][C]C2([C])[C]C3(C([C][C]2C1=[C])=[C][C]O3)[O] 234.161979944 CNP0128051 C15H22O2 57.0694:[C4H7+H]+H+;79.0206:[C5H4O-H]+;91.0535:[C7H9-2H]+;93.037:[C6H6O-H]+;95.0482:[C6H6O]+H+;95.0864:[C7H9+H]+H+;107.0502:[C7H8O-H]+;111.0452:[C6H8O2-H]+;123.0439:[C7H9O2-2H]+;125.0601:[C7H10O2-H]+;125.0955:[C8H11O+H]+H+;135.0786:[C9H12O-H]+;141.0915:[C8H11O2+H]+H+;157.121:[C9H15O2+H]+H+;161.0962:[C11H14O-H]+;179.1064:[C11H16O2-H]+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA VIBKDXLGWZVQRC 242.78589866144563 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;157.121_10.8;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 19 35 957 957_CNP0128051 0.771541617361313 0.7418158804178179 InChI=1S/C15H22O2/c1-10(2)12-7-5-11(3)6-8-14-15(4,17-14)9-13(12)16/h5,14H,6-9H2,1-4H3 1060.0;1244.0;348.0;1244.0;1244.0;796.0;1144.0;1244.0;796.0;1408.0;796.0;696.0;796.0;1504.0;1244.0;796.0;696.0;696.0 2 57.0694:[C][C][C][C];79.0206:[C]([C])=[C]C([C])=O;91.0535:[C]([C]=[C][C])[C]=[C][C];93.037:[C]([C])=C([C])C([C])=O;95.0482:C([C])([C])=C([C])[C]=O;95.0864:[C]([C]=[C][C])[C]=[C][C];107.0502:[C]([C][C]=[C])[C]1[C]([C])O1;111.0452:[C]([C]C1([C])[C]([C])O1)=O;123.0439:[C]([C])C([C]C1([C])[C]O1)=O;125.0601:[C]([C])[C]1C([C])([C][C]=O)O1;125.0955:[C]([C]C([C])=[C])[C]1[C]([C])O1;135.0786:[C]([C]=[C][C])C(=C([C])[C])[C]=O;141.0915:C([C])([C])=[C]C([C][C]([C])[O])=O;161.0962:[C]([C]=C([C])[C][C])C(=[C][C])C([C])=O;179.1064:C([C])([C])=C([C])C([C]C1([C])[C]([C])O1)=O;180.1092:C([C])([C])=C([C])C([C]C1([C])[C]([C])O1)=O;181.1119:C([C])([C])=C([C])C([C]C1([C])[C]([C])O1)=O;219.1372:[C]1[C]=C([C])[C][C][C]2C([C])([C]C(C1=[C][C])=O)O2 234.161979944 CNP0145423 C15H22O2 57.0694:[C4H7+H]+H+;79.0206:[C5H5O-2H]+;91.0535:[C7H9-2H]+;93.037:[C6H7O-2H]+;95.0482:[C6H8O-H]+;95.0864:[C7H9+H]+H+;107.0502:[C7H9O-2H]+;111.0452:[C6H8O2-H]+;123.0439:[C7H8O2-H]+;125.0601:[C7H10O2-H]+;125.0955:[C8H12O]+H+;135.0786:[C9H12O-H]+;141.0915:[C8H11O2+H]+H+;161.0962:[C11H15O-2H]+;179.1064:[C11H16O2-H]+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA BRHJBHVGLHMQCU 242.6095810472113 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 18 35 957 957_CNP0145423 0.7782526272559311 0.7417893969638791 InChI=1S/C15H22O2/c1-9(2)11-7-14(4)10(3)5-6-13-15(14,17-13)8-12(11)16/h10-11,13H,1,5-8H2,2-4H3 696.0;1244.0;348.0;1244.0;796.0;1392.0;1244.0;1044.0;1492.0;1392.0;696.0;1244.0;1492.0;1516.0;696.0;696.0;696.0 2 57.0694:[C][C][C][C];79.0206:[C](=[C])[C]C([C])=O;93.037:[C](=[C])[C]([C])C([C])=O;95.0482:C(=[C])([C])[C]C([C])=O;95.0864:C(=[C])([C])[C][C][C][C];107.0502:[C]1[C][C][C]([C])[C]2[C]1O2;111.0452:[C]([C])[C]1[C]([C][C]=O)O1;123.0439:[C]([C]C1([C]O1)[C]([C])[C])=O;125.0601:[C]([C]C1([C]O1)[C]([C])[C])=O;125.0955:[C]1[C][C]([C])[C]([C])[C]2[C]1O2;135.0786:[C]1[C][C]C([C])([C])C2([C])[C]1O2;141.0915:[C]([C][C][C])[C]1[C]([C][C]=O)O1;161.0962:C(=[C])([C])[C]1[C][C]([C])[C]([C]C1=O)[C];179.1064:C(=[C])([C])[C]1[C][C]([C])C2([C]C1=O)[C]O2;180.1092:[C]1[C][C]([C])C([C])([C])C2([C][C]=O)[C]1O2;181.1119:[C]1[C][C]([C])C([C])([C])C2([C][C]=O)[C]1O2;219.1372:[C]1[C][C]([C])C2([C])[C][C]([C]=[C])C([C]C32[C]1O3)=O 234.161979944 CNP0328348 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H5O-2H]+;93.037:[C6H7O-2H]+;95.0482:[C6H8O-H]+;95.0864:[C7H11]+;107.0502:[C7H9O-2H]+;111.0452:[C6H7O2]+;123.0439:[C7H8O2-H]+;125.0601:[C7H8O2]+H+;125.0955:[C8H12O]+H+;135.0786:[C9H13O-2H]+;141.0915:[C8H11O2+H]+H+;161.0962:[C11H14O-H]+;179.1064:[C11H14O2]+H+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA LIDIQYFRVZJBKG 242.60091968010607 57.0694_99.9;79.0206_12.4;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 17 35 957 957_CNP0328348 0.763211330571631 0.7416519107906445 InChI=1S/C15H22O2/c1-9-5-4-6-10-7-8-11-12(14(9,10)2)15(11,3)13(16)17/h7,9,11-12H,4-6,8H2,1-3H3,(H,16,17) 696.0;1156.0;348.0;1492.0;1156.0;1056.0;1308.0;1320.0;796.0;1144.0;1492.0;960.0;1392.0;1156.0;1056.0;696.0;796.0;1392.0 2 57.0694:[C]([C])[C][C];79.0206:[C]1[C]C1([C])[C]=O;91.0535:[C]1[C]=[C][C]([C])[C][C]1;93.037:[C]1([C])[C]C1([C])[C]=O;95.0482:[C]1([C])[C]C1([C])[C]=O;95.0864:[C]1[C][C][C][C]([C])[C]1;107.0502:[C]([C])[C]1[C]C1([C])[C]=O;111.0452:[C]1([C])[C]C1([C])C(=O)[O];117.0714:[C]1[C]=[C][C]([C])[C]2[C]1[C]2[C];123.0439:[C]([C]=[C])[C][C]([C])C(=O)[O];125.0601:[C]([C])[C]1[C]C1([C])C(=O)[O];141.0915:[C]([C])[C]([C])[C][C]([C])C(=O)[O];159.0807:[C]1[C]=C([C])[C]([C])[C]2[C]1C2([C])[C]=O;161.0962:[C]1[C]=C([C])[C]([C])[C]2[C]1C2([C])[C]=O;179.1064:[C]1[C]=C([C])[C]([C])[C]2[C]1C2([C])C(=O)[O];180.1092:[C]1[C]=C([C])[C]([C])[C]2[C]1C2([C])C(=O)[O];181.1119:[C]([C])([C])[C]([C])[C]1[C]([C])C1([C])C(=O)[O];219.1372:[C]1[C][C]C2=[C][C][C]3[C](C2([C])[C]1)C3([C])C(=O)[O] 234.161979944 CNP0333559 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H4O-H]+;91.0535:[C7H8-H]+;93.037:[C6H6O-H]+;95.0482:[C6H6O]+H+;95.0864:[C7H10]+H+;107.0502:[C7H7O]+;111.0452:[C6H8O2-H]+;117.0714:[C9H10-H]+;123.0439:[C7H8O2-H]+;125.0601:[C7H9O2]+;141.0915:[C8H12O2]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H12O]+H+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H17O2]+;219.1372:[C14H19O2]+ UHFFFAOYSA PRPOHLJKTWVIRD 242.55595506857816 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;117.0714_12.4;123.0439_35.1;125.0601_15.4;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 18 35 957 957_CNP0333559 0.766497601203065 0.74118610474789 InChI=1S/C15H22O2/c1-9(2)11-6-14(17)13-7-12(16)5-10(3)15(13,4)8-11/h10-11,13H,1,5-8H2,2-4H3 1492.0;1244.0;348.0;1244.0;796.0;1392.0;1244.0;1044.0;1592.0;1392.0;696.0;1044.0;1492.0;1244.0;696.0;696.0;696.0 2 57.0694:[C]([C])[C][C];79.0206:[C](=[C])[C][C][C]=O;93.037:[C](=[C])[C]([C][C]=O)[C];95.0482:C(=[C])([C])[C][C][C]=O;95.0864:C(=[C])([C])[C][C][C][C];107.0502:[C]1[C]C([C][C][C]1[C])=O;111.0452:C([C])([C][C]C([C])=O)=O;123.0439:[C]([C])[C]C([C][C][C]=O)=O;125.0601:[C]([C])[C]C([C][C][C]=O)=O;125.0955:[C]1([C])[C]C([C][C][C]1[C])=O;135.0786:[C](=[C])[C]1[C]C([C][C]([C])[C]1)=O;141.0915:[C]([C])[C]C([C][C]C([C])=O)=O;161.0962:[C](=[C])[C]1[C]C([C]C([C])([C]1)[C][C])=O;179.1064:[C]1[C]C([C][C]2C([C][C][C]C12[C])=O)=O;180.1092:[C]1([C])[C]C([C][C](C([C])=O)C1([C])[C])=O;181.1119:[C]1([C])[C]C([C][C](C([C])=O)C1([C])[C])=O;219.1372:[C](=[C])[C]1[C]C([C]2[C]C([C][C]([C])C2([C])[C]1)=O)=O 234.161979944 CNP0191286 C15H22O2 57.0694:[C4H7+H]+H+;79.0206:[C5H5O-2H]+;93.037:[C6H7O-2H]+;95.0482:[C6H8O-H]+;95.0864:[C7H11]+;107.0502:[C7H9O-2H]+;111.0452:[C6H7O2]+;123.0439:[C7H9O2-2H]+;125.0601:[C7H9O2]+;125.0955:[C8H12O]+H+;135.0786:[C9H11O]+;141.0915:[C8H11O2+H]+H+;161.0962:[C11H15O-2H]+;179.1064:[C11H14O2]+H+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA FFYAYKVAOOBUBP 242.40361402026 57.0694_99.9;79.0206_12.4;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 17 35 957 957_CNP0191286 0.7500820815762911 0.7411205965425227 InChI=1S/C15H22O2/c1-9-11(16)5-10-6-15(17)8-13(2,3)7-12(15)14(9,10)4/h5,9,12,17H,6-8H2,1-4H3 696.0;348.0;1539.0;1044.0;1144.0;1056.0;796.0;1392.0;1492.0;1392.0;796.0;1492.0;1156.0;1056.0;696.0;796.0;1392.0 2 57.0694:[C]([C])([C])[C];91.0535:[C]1([C])[C][C]=[C][C]1[C];93.037:[C]1=[C]C([C][C]1[C])=O;95.0482:[C]1=[C]C([C][C]1[C])=O;95.0864:[C]1[C]C([C])([C])[C][C]1;107.0502:[C]1([C])C([C]=[C][C]1[C])=O;111.0452:[C](=[C][C]=O)[C][C]([C])[O];123.0439:[C]([C])C([C]=[C][C][C][O])=O;125.0601:[C]([C])C([C]=[C][C][C][O])=O;125.0955:[C]1[C]C([C])([C])[C]C1([C])[O];135.0786:[C]([C])C1([C])C(=[C])[C][C]([C]1)[O];159.0807:[C]1([C])C([C]=C2[C][C]([C])[C]C12[C])=O;161.0962:[C]1([C])C([C]=C2[C][C]([C])[C]C12[C])=O;179.1064:[C]1([C])C([C]=C2[C]C([C])([C]C12[C])[O])=O;180.1092:[C]1([C])C([C]=C2[C]C([C])([C]C12[C])[O])=O;181.1119:[C]([C])C([C]=[C][C][C]([C][C]([C])[C])[O])=O;219.1372:C12=[C]C([C]C1([C])[C]3[C]C([C])([C])[C]C3([C]2)[O])=O 234.161979944 CNP0334893 C15H22O2 57.0694:[C4H8]+H+;91.0535:[C7H8-H]+;93.037:[C6H5O]+;95.0482:[C6H5O+H]+H+;95.0864:[C7H10]+H+;107.0502:[C7H8O-H]+;111.0452:[C6H6O2]+H+;123.0439:[C7H8O2-H]+;125.0601:[C7H8O2]+H+;125.0955:[C8H14O-H]+;135.0786:[C9H12O-H]+;159.0807:[C11H12O-H]+;161.0962:[C11H12O]+H+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA GKTPXFQABNVYRS 242.3821896767283 57.0694_99.9;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 17 35 957 957_CNP0334893 0.7665366573052869 0.7410995882066117 InChI=1S/C15H22O2/c1-10(2)13-8-9-15(13,3)12-6-4-11(5-7-12)14(16)17/h4,12-13H,1,5-9H2,2-3H3,(H,16,17) 1144.0;1156.0;348.0;1156.0;1056.0;696.0;708.0;796.0;1492.0;348.0;1056.0;1592.0;1156.0;696.0;696.0;696.0 2 57.0694:[C]([C])[C][C];79.0206:[C][C]C(=[C])[C]=O;93.037:[C][C]=C([C][C])[C]=O;95.0482:[C][C]=C([C][C])[C]=O;95.0864:[C]1[C][C]([C]=[C])[C]1[C];107.0502:[C]1[C]=C([C][C][C]1)[C]=O;111.0452:[C][C]=C([C][C])C(=O)[O];123.0439:[C]([C]=[C]C(=O)[O])[C][C][C];125.0601:[C]1[C]=C([C][C][C]1)C(=O)[O];135.0786:[C]1[C]=C([C][C][C]1[C][C])[C]=O;141.0915:[C]([C]C(=[C])C(=O)[O])[C][C][C];161.0962:[C]1[C]=C([C][C][C]1[C]([C])[C][C])[C]=O;179.1064:[C]1[C]=C([C][C][C]1[C]2[C][C][C]2)C(=O)[O];180.1092:[C]1[C]=C([C][C][C]1[C]([C])[C][C])C(=O)[O];181.1119:[C]1[C]=C([C][C][C]1[C]([C])[C][C])C(=O)[O];219.1372:[C]1[C]=C([C][C][C]1C2([C])[C][C][C]2[C]=[C])C(=O)[O] 234.161979944 CNP0318945 C15H22O2 57.0694:[C4H7+H]+H+;79.0206:[C5H4O-H]+;93.037:[C6H6O-H]+;95.0482:[C6H6O]+H+;95.0864:[C7H10]+H+;107.0502:[C7H7O]+;111.0452:[C6H8O2-H]+;123.0439:[C7H8O2-H]+;125.0601:[C7H9O2]+;135.0786:[C9H10O]+H+;141.0915:[C8H10O2+2H]+H+;161.0962:[C11H14O-H]+;179.1064:[C11H14O2]+H+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA BLGAJKOXJDHQAR 242.37531893735968 57.0694_99.9;79.0206_12.4;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;135.0786_10.8;141.0915_11.3;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 16 35 957 957_CNP0318945 0.7711834970133252 0.7407301350635592 InChI=1S/C15H22O2/c1-12-6-4-8-13(2)10-15(16)17-11-14(3)9-5-7-12/h6,9-10H,4-5,7-8,11H2,1-3H3 1060.0;1256.0;348.0;1244.0;1420.0;808.0;796.0;1903.0;796.0;1044.0;796.0;972.0;808.0;1060.0;1420.0;796.0;696.0;696.0 2 57.0694:[C]([C])[C][C];79.0206:[C]([C])[C]=[C][C]=O;91.0535:[C]([C][C]C([C])=[C])=[C];93.037:[C][C][C][C]=[C][C]=O;95.0482:[C]([C])C([C])=[C][C]=O;95.0864:[C]([C][C])=C([C])[C][C];107.0502:[C]([C])=C([C])[C]O[C][C];111.0452:[C]([C])=C([C])[C]O[C]=O;123.0439:[C]=[C]C(=O)O[C]C([C])=[C];125.0601:[C]([C])C([C])=[C]C(=O)O[C];125.0955:[C]([C][C]=C([C])[C][O])[C][C];135.0786:[C]([C][C]C([C])=[C][C]=O)=[C][C];141.0915:C([C])([C])=[C]C(=O)O[C][C][C];161.0962:[C]([C][C]C([C])=[C][C]=O)=[C][C][C][C];179.1064:[C]([C])C([C])=[C]C(=O)O[C]C([C])=[C][C];180.1092:[C]([C])C([C])=[C]C(=O)O[C]C([C])=[C][C];181.1119:[C]([C])C([C])=[C]C(=O)O[C]C([C])=[C][C];219.1372:[C]=1[C][C]C([C])=[C]C(=O)O[C]C([C])=[C][C][C][C]1 234.161979944 CNP0131663 C15H22O2 57.0694:[C4H7+H]+H+;79.0206:[C5H5O-2H]+;91.0535:[C7H9-2H]+;93.037:[C6H6O-H]+;95.0482:[C6H8O-H]+;95.0864:[C7H12-H]+;107.0502:[C7H9O-2H]+;111.0452:[C6H8O2-H]+;123.0439:[C7H7O2]+;125.0601:[C7H10O2-H]+;125.0955:[C8H13O]+;135.0786:[C9H12O-H]+;141.0915:[C8H11O2+H]+H+;161.0962:[C11H14O-H]+;179.1064:[C11H16O2-H]+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA NMEKMYDKPCWTTQ 242.25448993569145 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 18 35 957 957_CNP0131663 0.7721166903119109 0.7394703120005808 InChI=1S/C15H22O2/c1-8(2)10-6-12(17)15(3)11-5-4-9(7-16)14(15)13(10)11/h4,7-8,10-14,17H,5-6H2,1-3H3 696.0;1492.0;348.0;1492.0;1392.0;1492.0;1392.0;1656.0;1539.0;1492.0;1392.0;1144.0;696.0;1156.0;796.0;696.0;796.0;1392.0 2 57.0694:[C]([C])([C])[C];79.0206:C(=[C])([C]=O)[C][C];93.037:C(=[C])([C]=O)[C][C][C];95.0482:C(=[C])([C]=O)[C][C][C];95.0864:[C]([C])([C])[C][C][C][C];107.0502:C(=[C])([C]=O)[C][C][C][C];111.0452:[C]([C]=O)[C][C]([C])[C][O];117.0714:[C]1[C]=C([C])[C]2[C][C]1[C]2[C];123.0439:C(=[C])([C]=O)[C][C]([C])[C][O];125.0601:C(=[C])([C]=O)[C][C]([C])[C][O];125.0955:[C]1[C][C](C2([C])[C][C]1[C]2)[O];135.0786:[C]1[C]=C([C]=O)[C]2[C][C]1[C]2[C];159.0807:[C]1[C]=C([C]=O)[C]2[C][C]1C2([C])[C][C];161.0962:[C]1[C]=[C][C]2[C]3[C][C][C](C2([C])[C]13)[O];179.1064:[C]1[C]=C([C]=O)[C]2[C][C]1C2([C])[C]([C])[O];180.1092:[C]1[C]=C([C]=O)[C]2[C][C]1C2([C])[C]([C])[O];181.1119:[C]([C])([C])[C]([C][C][O])[C][C]C(=[C])[C]=O;219.1372:[C]1[C]=C([C]=O)[C]2[C]3[C]([C][C](C2([C])[C]13)[O])[C][C] 234.161979944 CNP0166120 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H4O-H]+;93.037:[C6H6O-H]+;95.0482:[C6H6O]+H+;95.0864:[C7H12-H]+;107.0502:[C7H7O]+;111.0452:[C6H7O2]+;117.0714:[C9H10-H]+;123.0439:[C7H8O2-H]+;125.0601:[C7H8O2]+H+;125.0955:[C8H11O+H]+H+;135.0786:[C9H10O]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H14O-H]+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA CQSJUZJHBVNZEX 241.84246701521863 57.0694_99.9;79.0206_12.4;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;117.0714_12.4;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 18 35 957 957_CNP0166120 0.7664396748630461 0.7392922482517764 InChI=1S/C15H22O2/c1-11(2)12-5-6-13(3)10-17-14(4)7-8-16-15(13,14)9-12/h7-8,12H,1,5-6,9-10H2,2-4H3 1144.0;1604.0;348.0;1604.0;1404.0;796.0;1404.0;1044.0;1144.0;1404.0;1492.0;1404.0;1604.0;1256.0;696.0;696.0;696.0 2 57.0694:[C][C][C][C];79.0206:[C]1=[C][C]([C])[C]O1;93.037:[C]1=[C][C]([C])[C]([C])O1;95.0482:[C]1=[C][C]([C])[C]([C])O1;95.0864:[C][C][C]([C])C(=[C])[C];111.0452:[C]1=[C]C([C])([C]([C])O1)[O];123.0439:[C]1=[C]C2([C])[C]([C][C]O2)O1;125.0601:[C]1=[C]C2([C])[C]([C][C]O2)O1;125.0955:C1([C])([C])[C]O[C]([C])[C]1[C];135.0786:[C](=[C])O[C][C][C]([C])C(=[C])[C];141.0915:C1([C])([C])[C]O[C]([C])C1([C])[O];157.121:[C]([C])C1([C])[C]O[C]([C])C1([C])[O];161.0962:[C]1[C][C][C]C2([C]1[C])[C]([C])[C]=[C]O2;179.1064:[C]1[C][C][C]C23[C]1[C]OC3([C])[C]=[C]O2;180.1092:[C]([C])C1([C])[C]OC2([C])[C]=[C]OC12[C];181.1119:[C]([C])C1([C])[C]OC2([C])[C]=[C]OC12[C];219.1372:[C]1[C][C]([C]C23C1([C])[C]OC3([C])[C]=[C]O2)[C]=[C] 234.161979944 CNP0311721 C15H22O2 57.0694:[C4H7+H]+H+;79.0206:[C5H5O-2H]+;93.037:[C6H7O-2H]+;95.0482:[C6H7O]+;95.0864:[C7H12-H]+;111.0452:[C6H7O2]+;123.0439:[C7H7O2]+;125.0601:[C7H7O2+H]+H+;125.0955:[C8H12O]+H+;135.0786:[C9H12O-H]+;141.0915:[C8H12O2]+H+;157.121:[C9H14O2+2H]+H+;161.0962:[C11H15O-2H]+;179.1064:[C11H14O2]+H+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA QZRSTGGOMXWMDX 241.78423157885567 57.0694_99.9;79.0206_12.4;93.037_70.2;95.0482_32.4;95.0864_12.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;157.121_10.8;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 17 35 957 957_CNP0311721 0.7636315506907221 0.7387918820888436 InChI=1S/C15H22O2/c1-8(2)14-12(16)6-5-9(3)11-7-13(17)10(4)15(11)14/h9,11,13,17H,5-7H2,1-4H3 696.0;1244.0;348.0;1592.0;1244.0;796.0;1439.0;1244.0;696.0;1044.0;1044.0;1156.0;1056.0;696.0;696.0;696.0 2 57.0694:[C][C][C][C];79.0206:[C]1[C][C]([C]=[C]1)[O];91.0535:C([C])([C])=[C][C]=[C][C];93.037:[C]([C])C([C]=[C][C])=O;95.0482:C([C])([C])=[C]C([C])=O;95.0864:[C]([C])[C][C]=C([C])[C];107.0502:C=1([C])[C]([C][C]([C])[C]1)[O];125.0955:[C]([C])[C]1[C][C](C([C])=[C]1)[O];135.0786:[C]([C])=[C]C1=C([C])[C]([C][C]1)[O];141.0915:[C]([C][C]([C])[C][C][C][O])[C]=O;159.0807:C([C])([C])=C([C]=O)C1=C([C])[C][C][C]1;161.0962:C([C])([C])=C([C]=O)C1=C([C])[C][C][C]1;179.1064:C([C])([C])=C([C]=O)C1=C([C])[C]([C][C]1)[O];180.1092:[C]([C][C]([C])[C]1[C][C](C([C])=[C]1)[O])[C]=O;181.1119:[C]([C][C]([C])[C]1[C][C](C([C])=[C]1)[O])[C]=O;219.1372:[C]1[C][C]([C])[C]2[C][C](C([C])=C2C(=[C][C])C1=O)[O] 234.161979944 CNP0124560 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H5O-2H]+;91.0535:[C7H9-2H]+;93.037:[C6H7O-2H]+;95.0482:[C6H8O-H]+;95.0864:[C7H10]+H+;107.0502:[C7H9O-2H]+;125.0955:[C8H12O]+H+;135.0786:[C9H11O]+;141.0915:[C8H13O2]+;159.0807:[C11H12O-H]+;161.0962:[C11H12O]+H+;179.1064:[C11H14O2]+H+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA BZTZLJRCICGEAO 241.62058770392144 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 16 35 957 957_CNP0124560 0.7688260627307912 0.7387553604432853 InChI=1S/C15H22O2/c1-10(2)15-8-7-14(4,17-15)12-6-5-11(3)9-13(12)16-15/h9,12-13H,1,5-8H2,2-4H3 1060.0;348.0;1256.0;1056.0;708.0;1256.0;1504.0;1244.0;1044.0;708.0;1504.0;708.0;1880.0;696.0;696.0;696.0 2 57.0694:[C][C][C][C];93.037:[C]1[C][C]=[C][C]([C]1)[O];95.0482:[C]1[C][C]=[C][C]([C]1)[O];95.0864:[C]1[C]C([C])=[C][C][C]1;107.0502:[C]1[C][C]([C])O[C]1[C]=[C];111.0452:C(=[C])([C])C([C])(O[C])[O];123.0439:[C]1[C]C2([C])[C][C]O[C]1O2;125.0601:[C]1[C]C2([C])[C][C]O[C]1O2;125.0955:[C]1[C][C]([C])O[C]1C(=[C])[C];135.0786:C(=[C])([C])[C]O[C][C]=C([C])[C];141.0915:[C]1[C][C]([C])OC1(C(=[C])[C])[O];161.0962:[C]1[C]C([C])([C][C][C])O[C]1C(=[C])[C];179.1064:[C]1[C][C]=[C][C]2[C]1C3([C])[C][C][C](O2)O3;180.1092:[C]1[C]C2([C])[C]([C])[C]OC1(C(=[C])[C])O2;181.1119:[C]1[C]C2([C])[C]([C])[C]OC1(C(=[C])[C])O2;219.1372:[C]1[C]C([C])=[C][C]2[C]1C3([C])[C][C]C([C]=[C])(O2)O3 234.161979944 CNP0270107 C15H22O2 57.0694:[C4H7+H]+H+;93.037:[C6H7O-2H]+;95.0482:[C6H7O]+;95.0864:[C7H10]+H+;107.0502:[C7H9O-2H]+;111.0452:[C6H8O2-H]+;123.0439:[C7H9O2-2H]+;125.0601:[C7H9O2]+;125.0955:[C8H12O]+H+;135.0786:[C9H12O-H]+;141.0915:[C8H12O2]+H+;161.0962:[C11H15O-2H]+;179.1064:[C11H14O2]+H+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA ZMHISHRHYGBSCM 241.6086433638743 57.0694_99.9;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 16 35 957 957_CNP0270107 0.7678368319698985 0.7385652492734365 InChI=1S/C15H22O2/c1-9-13(17)6-12-11-5-4-10(7-16)15(9,12)8-14(11,2)3/h10-12,16H,1,4-8H2,2-3H3 696.0;1492.0;348.0;1392.0;1392.0;1392.0;1392.0;1392.0;1492.0;1392.0;1392.0;1492.0;1392.0;1156.0;796.0;696.0;796.0;1392.0 2 57.0694:[C]([C])([C])[C];79.0206:C(=[C])(C([C])=O)[C];93.037:C(=[C])(C([C])=O)[C][C];95.0482:[C](=[C])C([C][C][C])=O;95.0864:[C](=[C])[C][C][C]([C])[C];107.0502:C(=[C])(C([C])=O)[C]([C])[C];111.0452:C(=[C])([C]=O)[C][C][C][O];123.0439:C(=[C])([C]=O)[C][C]([C])[C][O];125.0601:C(=[C])([C]=O)[C][C]([C])[C][O];125.0955:[C]([C])([C][C][C]=O)[C]([C])[C];135.0786:[C](=[C])C([C][C][C][C]([C])[C])=O;141.0915:[C]([C][C][C][O])[C][C][C][C]=O;159.0807:[C]1[C][C]([C])[C]2C(=[C])C([C][C]2[C]1)=O;161.0962:C1(=[C])C([C][C]2[C]C([C])([C])[C][C]12)=O;179.1064:[C]1[C][C]([C][O])[C]2C(=[C])C([C][C]2[C]1)=O;180.1092:[C]1[C][C]([C][O])[C]2C(=[C])C([C][C]2[C]1)=O;181.1119:C(=[C])([C]=O)[C]([C][C]([C])[C])[C]([C])[C][O];219.1372:[C]1[C][C]([C][O])C23[C][C]([C])[C]1[C]3[C]C(C2=[C])=O 234.161979944 CNP0255721 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H4O-H]+;93.037:[C6H5O]+;95.0482:[C6H6O]+H+;95.0864:[C7H10]+H+;107.0502:[C7H7O]+;111.0452:[C6H6O2]+H+;123.0439:[C7H8O2-H]+;125.0601:[C7H8O2]+H+;125.0955:[C8H12O]+H+;135.0786:[C9H12O-H]+;141.0915:[C8H12O2]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H14O-H]+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA IPNFIJZLKRHDGH 241.54646783961425 57.0694_99.9;79.0206_12.4;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 18 35 957 957_CNP0255721 0.7569445781171477 0.7382434405962823 InChI=1S/C15H22O2/c1-8-5-6-9-12(14(9,2)3)13-11(8)10(16)7-15(13,4)17/h9,11-13,17H,1,5-7H2,2-4H3 1492.0;1592.0;348.0;1156.0;1044.0;796.0;1492.0;796.0;1044.0;1144.0;1392.0;1056.0;1492.0;1244.0;1044.0;796.0;696.0;696.0 2 57.0694:[C]([C])([C])[C];79.0206:[C](=[C])[C]C([C])=O;93.037:C1([C][C]([C])[C][C]1)=O;95.0482:[C][C]C(=[C])[C][C]=O;95.0864:[C]([C])[C]1[C]C1([C])[C];107.0502:C(=[C])([C])[C](C([C])=O)[C];111.0452:C1([C]C([C])([C][C]1)[O])=O;123.0439:[C](=[C])[C]1C([C][C]([C]1)[O])=O;125.0601:[C](=[C])[C]1C([C][C]([C]1)[O])=O;125.0955:[C]1([C]C1([C])[C])[C][C]([C])[O];135.0786:C(=[C])([C])[C]1C([C][C]([C])[C]1)=O;141.0915:C(=[C])([C])[C]C([C][C]([C])[O])=O;159.0807:[C]1[C]C(=[C])[C]([C]=O)[C][C]2[C]1[C]2[C];161.0962:[C]1[C]C(=[C])[C]([C]=O)[C][C]2[C]1[C]2[C];179.1064:C1([C]C([C])([C]([C]1)[C]2[C]C2([C])[C])[O])=O;180.1092:C1([C]C([C])([C]([C]1)[C]2[C]C2([C])[C])[O])=O;181.1119:C1([C]C([C])([C]([C]1)[C]2[C]C2([C])[C])[O])=O;219.1372:[C]1[C]C(=[C])[C]2C([C]C([C])([C]2[C]3[C]1[C]3[C])[O])=O 234.161979944 CNP0118266 C15H22O2 57.0694:[C4H7+H]+H+;79.0206:[C5H5O-2H]+;93.037:[C6H6O-H]+;95.0482:[C6H7O]+;95.0864:[C7H12-H]+;107.0502:[C7H8O-H]+;111.0452:[C6H8O2-H]+;123.0439:[C7H7O2]+;125.0601:[C7H7O2+H]+H+;125.0955:[C8H13O]+;135.0786:[C9H10O]+H+;141.0915:[C8H11O2+H]+H+;159.0807:[C11H13O-2H]+;161.0962:[C11H13O]+;179.1064:[C11H16O2-H]+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA SCSDVFYAKWAPQA 241.44122087685344 57.0694_99.9;79.0206_12.4;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 18 35 957 957_CNP0118266 0.7568208195243361 0.738211341054715 InChI=1S/C15H22O2/c1-9(2)12-5-4-11(8-16)13-7-15(17)10(3)6-14(12)13/h6-7,9,11-12,16-17H,4-5,8H2,1-3H3 696.0;2120.0;348.0;1256.0;1144.0;1572.0;1244.0;696.0;2020.0;1572.0;1772.0;1144.0;1672.0;796.0;696.0;696.0;796.0;1672.0 2 57.0694:[C]([C])([C])[C];79.0206:c([C])([c][c])[c][O];91.0535:c1([C])[c][c][c][c][c]1;93.037:[c]1[c][c][c][c]c1[O];95.0482:c([C])([c][c])c([c])[O];95.0864:[C]([C][C])[C][C]([C])[C];107.0502:c1([C])[c][c][c][c]c1[O];111.0452:[C]([C])([C][O])[c][c][c][O];125.0601:[c]([C])c([c][c][C][C][O])[O];125.0955:[C]1[C][C]([C][O])c([c])[c][C]1;135.0786:c1([C])[c]c([C][C])[c][c]c1[O];141.0915:[c]([C])c([c][c][C]([C])[C][O])[O];159.0807:[C]1[C][C]c2[c]c(c([C])[c]c2[C]1)[O];161.0962:[C]1[C][C]c2[c]c(c([C])[c]c2[C]1)[O];179.1064:[C][C][C]([C][O])c1[c]c(c([C])[c][c]1)[O];180.1092:[C][C][C]([C][O])c1[c]c(c([C])[c][c]1)[O];181.1119:[C]1[C][C]([C][O])c([c][c][O])[c][C]1[C][C];219.1372:[C]1[C][C]([C][O])c2[c]c(c([C])[c]c2[C]1[C][C])[O] 234.161979944 CNP0231576 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H5O-2H]+;91.0535:[C7H4+2H]+H+;93.037:[C6H3O+H]+H+;95.0482:[C6H6O]+H+;95.0864:[C7H13-2H]+;107.0502:[C7H6O]+H+;111.0452:[C6H8O2-H]+;125.0601:[C7H9O2]+;125.0955:[C8H10O+2H]+H+;135.0786:[C9H9O+H]+H+;141.0915:[C8H11O2+H]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H12O]+H+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA DXCLZSITICUANS 241.43072277815128 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 18 35 957 957_CNP0231576 0.8508344170106906 0.7382009176507134 InChI=1S/C15H22O2/c1-8-5-6-10-13(14(10,3)4)12-9(2)11(16)7-15(8,12)17/h8,10,13,17H,5-7H2,1-4H3 696.0;1492.0;348.0;1056.0;1256.0;796.0;696.0;1044.0;1144.0;1639.0;1056.0;1392.0;1156.0;1056.0;696.0;796.0;1492.0 2 57.0694:[C][C][C][C];79.0206:C([C])([C]=O)=[C][C];93.037:C=1([C])C([C][C][C]1)=O;95.0482:C=1([C])C([C][C][C]1)=O;95.0864:[C]([C])[C]1[C]C1([C])[C];111.0452:C=1([C])C([C][C]([C]1)[O])=O;123.0439:C=1([C])C([C]C([C])([C]1)[O])=O;125.0601:C=1([C])C([C]C([C])([C]1)[O])=O;125.0955:[C]([C])C1([C][C]C([C])=[C]1)[O];135.0786:[C]([C])([C])[C]1[C]C(C([C])=[C]1)=O;141.0915:[C]([C][C]([C])[C]([C][C]=O)[O])[C];159.0807:C=1([C])C([C][C]C1[C]2[C]C2([C])[C])=O;161.0962:C=1([C])C([C][C]C1[C]2[C]C2([C])[C])=O;179.1064:C=1([C])C([C][C](C1[C]2[C]C2([C])[C])[O])=O;180.1092:C=1([C])C([C][C](C1[C]2[C]C2([C])[C])[O])=O;181.1119:[C][C][C]([C])C([C])(C(=C([C])[C]=O)[C])[O];219.1372:[C]1[C][C]C2([C]C(C([C])=C2[C]3[C]1C3([C])[C])=O)[O] 234.161979944 CNP0300782 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H4O-H]+;93.037:[C6H4O]+H+;95.0482:[C6H4O+2H]+H+;95.0864:[C7H12-H]+;111.0452:[C6H6O2]+H+;123.0439:[C7H7O2]+;125.0601:[C7H7O2+H]+H+;125.0955:[C8H10O+2H]+H+;135.0786:[C9H10O]+H+;141.0915:[C8H12O2]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H12O]+H+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA ZBZKCPGSZOLGGP 241.42731382217625 57.0694_99.9;79.0206_12.4;93.037_70.2;95.0482_32.4;95.0864_12.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 17 35 957 957_CNP0300782 0.7646155363562714 0.7371334489270418 InChI=1S/C15H22O2/c1-9-11(16)7-10-8-14(4)6-5-13(2,3)12(14)15(9,10)17/h10,12,17H,1,5-8H2,2-4H3 696.0;348.0;1056.0;1256.0;1044.0;1056.0;696.0;796.0;696.0;1392.0;1492.0;1156.0;1056.0;696.0;796.0;1392.0 2 57.0694:[C]([C])([C])[C];93.037:C1(=[C])C([C][C][C]1)=O;95.0482:C1(=[C])C([C][C][C]1)=O;95.0864:[C]1[C][C]([C])[C][C]1[C];107.0502:C1(=[C])C([C][C]([C])[C]1)=O;111.0452:C1(=[C])C([C][C][C]1[O])=O;123.0439:C1(=[C])C([C][C]([C])[C]1[O])=O;125.0601:C1(=[C])C([C][C]([C])[C]1[O])=O;125.0955:[C](=[C])[C]([C]C([C])([C])[C])[O];135.0786:[C](=[C])C([C][C][C][C]([C])[C])=O;159.0807:C1(=[C])C([C][C]2[C]C([C])([C])[C][C]12)=O;161.0962:C1(=[C])C([C][C]2[C]C([C])([C])[C][C]12)=O;179.1064:C1(=[C])C([C][C]2[C]C([C])([C])[C]C12[O])=O;180.1092:C1(=[C])C([C][C]2[C]C([C])([C])[C]C12[O])=O;181.1119:[C][C]C([C])([C])[C][C](C(=[C])C([C])=O)[O];219.1372:[C]1[C][C]([C])[C]2C1([C])[C][C]3[C]C(C(=[C])C32[O])=O 234.161979944 CNP0229666 C15H22O2 57.0694:[C4H8]+H+;93.037:[C6H4O]+H+;95.0482:[C6H4O+2H]+H+;95.0864:[C7H11]+;107.0502:[C7H6O]+H+;111.0452:[C6H6O2]+H+;123.0439:[C7H8O2-H]+;125.0601:[C7H8O2]+H+;125.0955:[C8H12O]+H+;135.0786:[C9H12O-H]+;159.0807:[C11H12O-H]+;161.0962:[C11H12O]+H+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA HNSDLIGSLVJPQF 241.07820005059577 57.0694_99.9;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 16 35 957 957_CNP0229666 0.7569106971631321 0.7371136612896205 InChI=1S/C15H22O2/c1-8-7-9(16)12-13-11(8)15(12,4)10(17)5-6-14(13,2)3/h7,10-13,17H,5-6H2,1-4H3 696.0;348.0;1856.0;1492.0;1392.0;1492.0;1392.0;1492.0;1539.0;1492.0;1392.0;696.0;1756.0;1156.0;1044.0;696.0;796.0;1144.0 2 57.0694:[C]([C])([C])[C];91.0535:[C]([C])[C]1[C][C][C]1[C];93.037:[C]1([C]=O)[C][C][C]1[C];95.0482:[C]1([C]=O)[C][C][C]1[C];95.0864:[C]([C])C([C])([C])[C][C];107.0502:C1([C])=[C]C([C][C][C]1)=O;111.0452:[C]([C])([C]([C])[C][C]=O)[O];117.0714:C1([C])=[C][C][C]2[C][C]1[C]2[C];125.0601:[C][C][C]([C]([C])[C][C]=O)[O];125.0955:C([C])(=[C])[C][C]([C])[C]([C])[O];135.0786:C1([C])=[C]C([C]2[C][C]1[C]2[C])=O;141.0915:[C][C][C]([C]([C])[C]C([C])=O)[O];159.0807:C1([C])=[C]C([C]2[C][C]1C2([C])[C][C])=O;161.0962:[C]1=[C]C([C]2[C]([C]1[C]2[C])[C]([C])[C])=O;179.1064:C1([C])=[C]C([C]2[C][C]1C2([C])[C]([C])[O])=O;180.1092:C1([C])=[C]C([C]2[C][C]1C2([C])[C]([C])[O])=O;181.1119:[C]1[C][C](C2([C])[C][C]([C]2[C]=O)[C]1[C])[O];219.1372:[C]1[C][C](C2([C])[C]3[C]=[C]C([C]2[C]3C1([C])[C])=O)[O] 234.161979944 CNP0228364 C15H22O2 57.0694:[C4H8]+H+;91.0535:[C7H9-2H]+;93.037:[C6H6O-H]+;95.0482:[C6H6O]+H+;95.0864:[C7H12-H]+;107.0502:[C7H7O]+;111.0452:[C6H8O2-H]+;117.0714:[C9H10-H]+;125.0601:[C7H10O2-H]+;125.0955:[C8H12O]+H+;135.0786:[C9H10O]+H+;141.0915:[C8H11O2+H]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H13O]+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA OHOHYEGETNXOJK 241.0717285385246 57.0694_99.9;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;117.0714_12.4;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 18 35 957 957_CNP0228364 0.7643327541076651 0.7364215237153696 InChI=1S/C15H22O2/c1-8-11(16)7-15(17)9(2)10-5-6-14(3,4)13(10)12(8)15/h9-10,13,17H,5-7H2,1-4H3 696.0;1492.0;348.0;1056.0;1256.0;796.0;696.0;1044.0;1144.0;1639.0;1492.0;1392.0;1156.0;1056.0;696.0;796.0;1492.0 2 57.0694:[C]([C])([C])[C];79.0206:C([C])([C]=O)=[C][C];93.037:C=1([C])C([C][C][C]1)=O;95.0482:C=1([C])C([C][C][C]1)=O;95.0864:[C]1[C][C][C]C1([C])[C];111.0452:C=1([C])C([C][C]([C]1)[O])=O;123.0439:[C]([C])C1([C]C([C]=[C]1)=O)[O];125.0601:[C]([C])C1([C]C([C]=[C]1)=O)[O];125.0955:C=1([C])[C][C]C([C][C])([C]1)[O];135.0786:C([C])([C]=O)=[C][C]C([C])([C])[C];141.0915:[C][C][C][C]([C])[C]([C][C]=O)[O];159.0807:C=1([C])C([C][C]2[C]([C])[C]([C])[C]C12)=O;161.0962:C=1([C])C([C][C]2[C]([C])[C]([C])[C]C12)=O;179.1064:C=1([C])C([C]C2([C]([C])[C]([C])[C]C12)[O])=O;180.1092:C=1([C])C([C]C2([C]([C])[C]([C])[C]C12)[O])=O;181.1119:C=1([C])C([C][C](C1[C]C([C])([C])[C])[O])=O;219.1372:[C]1[C][C]2[C]([C])C3([C]C([C]=C3[C]2C1([C])[C])=O)[O] 234.161979944 CNP0168387 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H4O-H]+;93.037:[C6H4O]+H+;95.0482:[C6H4O+2H]+H+;95.0864:[C7H12-H]+;111.0452:[C6H6O2]+H+;123.0439:[C7H7O2]+;125.0601:[C7H7O2+H]+H+;125.0955:[C8H10O+2H]+H+;135.0786:[C9H12O-H]+;141.0915:[C8H12O2]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H12O]+H+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA WQXRIIGKUINWOC 240.8453661602732 57.0694_99.9;79.0206_12.4;93.037_70.2;95.0482_32.4;95.0864_12.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 17 35 957 957_CNP0168387 0.7645751068957525 0.736402884398563 InChI=1S/C15H22O2/c1-11-4-6-14(2,7-5-11)15(3)9-13(17)8-12(15)10-16/h4,8,16H,5-7,9-10H2,1-3H3 1060.0;1156.0;348.0;796.0;696.0;696.0;708.0;696.0;348.0;1392.0;1044.0;1756.0;1508.0;1144.0;796.0;696.0;696.0 2 57.0694:[C][C][C][C];79.0206:[C](=[C]C([C])=O)[C];93.037:[C]1=[C]C([C][C]1[C])=O;95.0482:[C]1=[C]C([C][C]1[C])=O;95.0864:[C]1[C]=[C][C][C][C]1[C];107.0502:C1(=[C]C([C][C]1[C])=O)[C];111.0452:C1(=[C]C([C][C]1)=O)[C][O];125.0601:C1(=[C]C([C][C]1[C])=O)[C][O];125.0955:[C]([C][C]([C])C([C])([C])[C])=O;135.0786:[C]1=[C]C([C]C1([C])[C]([C])[C])=O;141.0915:[C]([C][O])C([C])([C][C]=O)[C][C];159.0807:[C]([C])C([C])([C])C1([C])[C]C([C]=[C]1)=O;161.0962:[C]([C])C([C])([C])C1([C])[C]C([C]=[C]1)=O;179.1064:C1(=[C]C([C]C1([C])C([C])([C])[C])=O)[C][O];180.1092:C1(=[C]C([C]C1([C])C([C])([C])[C])=O)[C][O];181.1119:C1(=[C]C([C]C1([C])C([C])([C])[C])=O)[C][O];219.1372:[C]1[C]=[C][C][C]C1([C])C2([C])[C]C([C]=C2[C][O])=O 234.161979944 CNP0304652 C15H22O2 57.0694:[C4H7+H]+H+;79.0206:[C5H4O-H]+;93.037:[C6H6O-H]+;95.0482:[C6H6O]+H+;95.0864:[C7H10]+H+;107.0502:[C7H7O]+;111.0452:[C6H6O2]+H+;125.0601:[C7H9O2]+;125.0955:[C8H12O]+H+;135.0786:[C9H10O]+H+;141.0915:[C8H11O2+H]+H+;159.0807:[C11H13O-2H]+;161.0962:[C11H14O-H]+;179.1064:[C11H16O2-H]+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA FBSYQYBRVWGYEB 240.83927020444264 57.0694_99.9;79.0206_12.4;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 17 35 957 957_CNP0304652 0.7666441653802156 0.7361423339758726 InChI=1S/C15H22O2/c1-10(2)12-4-5-15(8-12)11(3)6-14(17)7-13(15)9-16/h9,11-13H,1,4-8H2,2-3H3 1144.0;348.0;1244.0;1244.0;796.0;1244.0;1044.0;1044.0;796.0;1144.0;1044.0;1592.0;1244.0;696.0;696.0;696.0 2 57.0694:[C][C][C][C];91.0535:[C]1[C][C]([C][C]1)[C]=[C];95.0482:[C]([C])[C]C([C][C])=O;95.0864:[C][C][C]([C])C(=[C])[C];107.0502:[C]1[C][C][C][C]1[C][C]=O;111.0452:[C][C]C([C][C][C]=O)=O;123.0439:[C]1[C]C([C][C]([C]=O)[C]1)=O;125.0601:[C]([C])[C]C([C][C][C]=O)=O;125.0955:[C]1[C][C][C][C]1[C]([C])[C]=O;135.0786:[C]1[C][C]([C][C]1[C][C]=O)[C]=[C];141.0915:[C]([C])[C]([C])[C]([C][C]=O)[C]=O;161.0962:[C]1[C][C]([C]C1([C][C])[C][C]=O)[C]=[C];179.1064:[C]1[C][C][C]C12[C][C]C([C][C]2[C]=O)=O;180.1092:[C]([C])C1([C])[C]([C])[C]C([C][C]1[C]=O)=O;181.1119:[C]([C])C1([C])[C]([C])[C]C([C][C]1[C]=O)=O;219.1372:[C]1[C][C]([C]C12[C]([C])[C]C([C][C]2[C]=O)=O)[C]=[C] 234.161979944 CNP0321417 C15H22O2 57.0694:[C4H7+H]+H+;91.0535:[C7H9-2H]+;95.0482:[C6H9O-2H]+;95.0864:[C7H12-H]+;107.0502:[C7H9O-2H]+;111.0452:[C6H7O2]+;123.0439:[C7H7O2]+;125.0601:[C7H10O2-H]+;125.0955:[C8H11O+H]+H+;135.0786:[C9H11O]+;141.0915:[C8H10O2+2H]+H+;161.0962:[C11H15O-2H]+;179.1064:[C11H14O2]+H+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA RXSSJEZNYYKUBE 240.75405764623343 57.0694_99.9;91.0535_48.6;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 16 35 957 957_CNP0321417 0.7474230709619782 0.7359168028885311 InChI=1S/C15H22O2/c1-10(2)15(16)8-7-11(3)13-9-12(17-4)5-6-14(13)15/h5-6,9-11,16H,7-8H2,1-4H3 696.0;2384.0;348.0;2120.0;1156.0;1572.0;2020.0;696.0;1056.0;1572.0;696.0;908.0;708.0;796.0;696.0;796.0;1572.0 2 57.0694:[C][C][C][C];79.0206:[c]([c][c]O[C])[c];91.0535:[C][C][C]([C])[c][c][c];93.037:[c]1[c]c([c][c][c]1)[O];95.0482:[c]([c]c([c])O[C])[c];95.0864:[C][C][C]([C])[c][c][c];107.0502:[c]1[c]c([c][c][c]1)O[C];117.0714:[c]1[c][c][c]c([C]([C])[C])[c]1;125.0955:[C]([C])C([C]([C])[C])([c][c])[O];135.0786:[c]1[c]c([c]c([C][C])[c]1)O[C];157.0608:[c]1[c][c][c]c2[C]([C])[C][C][C](c12)[O];159.0807:[c]1[c][c][c]c2[C]([C])[C][C][C](c12)[O];161.0962:[c]1[c]c([c]c([C]([C])[C][C])[c]1)O[C];179.1064:[c]1[c]c([c][c]c1[C]([C]([C])[C])[O])O[C];180.1092:[c]1[c]c([c][c]c1[C]([C]([C])[C])[O])O[C];181.1119:[c]([c][c]O[C])[c]C([C][C])([C]([C])[C])[O];219.1372:[c]1[c]c([c]c2[C]([C])[C][C]C([C][C])(c12)[O])O[C] 234.161979944 CNP0430159 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H5O-2H]+;91.0535:[C7H9-2H]+;93.037:[C6H3O+H]+H+;95.0482:[C6H6O]+H+;95.0864:[C7H9+H]+H+;107.0502:[C7H6O]+H+;117.0714:[C9H8]+H+;125.0955:[C8H13O]+;135.0786:[C9H10O]+H+;157.0608:[C11H11O-2H]+;159.0807:[C11H11O]+;161.0962:[C11H14O-H]+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H17O2]+;219.1372:[C14H19O2]+ UHFFFAOYSA IYMCQDHMNUZFGW 240.68029810015548 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;117.0714_12.4;125.0955_19.4;135.0786_10.8;157.0608_11.1;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 17 35 957 957_CNP0430159 0.8697392212204564 0.73561441906004 InChI=1S/C15H22O2/c1-6-13-9(4)15-12(10(5)16-13)7-11(8(2)3)14(15)17-15/h6,8,10-14H,1,4,7H2,2-3,5H3 696.0;1244.0;348.0;1244.0;1044.0;1504.0;1044.0;1416.0;1256.0;1056.0;696.0;1044.0;1416.0;1256.0;696.0;796.0;1044.0 2 57.0694:[C]([C])([C])[C];79.0206:[C]1[C][C][C]2[C]1O2;93.037:[C](=[C])[C]([C]=[C])O[C];95.0482:[C](=[C])[C]([C]=[C])O[C];95.0864:[C]([C])([C])[C]([C][C])[C];107.0502:[C](=[C])C12[C][C][C][C]1O2;111.0452:[C](=[C])[C](C(=[C])[C][O])[O];123.0439:[C]([C])([C]1[C][C][C]2[C]1O2)[O];125.0601:[C]([C])([C]1[C][C][C]2[C]1O2)[O];125.0955:[C]([C])([C])[C]1[C][C][C]2[C]1O2;135.0786:[C]([C])[C]1[C][C]C2([C]=[C])[C]1O2;157.121:[C]([C])([C])[C]([C][C][C]([C])[O])[C][O];161.0962:[C]([C])[C]1[C][C]([C][C])C2([C]=[C])[C]1O2;179.1064:[C](=[C])[C]1C(=[C])C2([C]([C])[C]([C])O1)[C]O2;180.1092:[C](=[C])[C]1C(=[C])C2([C]([C])[C]([C])O1)[C]O2;181.1119:[C]([C])([C])[C]1[C][C]([C]([C])O[C])[C]2[C]1O2;219.1372:[C](=[C])[C]1C(=[C])C23[C]([C][C]([C][C])[C]2O3)[C]([C])O1 234.161979944 CNP0240614 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H5O-2H]+;93.037:[C6H7O-2H]+;95.0482:[C6H7O]+;95.0864:[C7H12-H]+;107.0502:[C7H7O]+;111.0452:[C6H6O2]+H+;123.0439:[C7H9O2-2H]+;125.0601:[C7H9O2]+;125.0955:[C8H12O]+H+;135.0786:[C9H11O]+;157.121:[C9H16O2]+H+;161.0962:[C11H15O-2H]+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H17O2]+;219.1372:[C14H19O2]+ UHFFFAOYSA ZEPRHZPADLESTJ 240.58140400003947 57.0694_99.9;79.0206_12.4;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;157.121_10.8;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 17 35 957 957_CNP0240614 0.7563938578558925 0.7355346836971763 InChI=1S/C15H22O2/c1-10(2)13(7-6-12(4)16)9-14-11(3)5-8-15(14)17/h13H,1,5-9H2,2-4H3 896.0;796.0;348.0;1291.0;796.0;348.0;796.0;1408.0;348.0;796.0;1508.0;796.0;696.0;796.0;896.0 2 57.0694:C(=[C])([C])[C];79.0206:[C]1[C][C]=[C]C1=O;91.0535:[C]1[C]C([C])=C([C])[C]1;93.037:[C]1[C][C]=C([C])C1=O;95.0482:[C]1[C]C([C])=[C]C1=O;95.0864:[C]([C])[C]([C])C(=[C])[C];107.0502:C(=[C])([C])[C][C][C][C]=O;125.0955:[C]([C]C([C])=O)[C]C(=[C])[C];135.0786:[C]1[C]C([C])=C([C][C][C])C1=O;141.0915:[C]([C]C([C])=O)[C][C][C][C]=O;161.0962:[C]1[C]C([C])=C([C][C]([C])[C]=[C])C1=O;179.1064:[C]([C]C([C])=O)[C][C]C1=[C][C][C]C1=O;180.1092:[C]([C]C([C])=O)[C][C]C1=[C][C][C]C1=O;181.1119:[C]([C]C([C])=O)[C][C]C1=[C][C][C]C1=O;219.1372:[C]([C]C([C])=O)[C]([C]C1=C([C])[C][C]C1=O)[C]=[C] 234.161979944 CNP0329459 C15H22O2 57.0694:[C4H6+2H]+H+;79.0206:[C5H4O-H]+;91.0535:[C7H9-2H]+;93.037:[C6H6O-H]+;95.0482:[C6H7O]+;95.0864:[C7H12-H]+;107.0502:[C7H8O-H]+;125.0955:[C8H13O]+;135.0786:[C9H12O-H]+;141.0915:[C8H10O2+2H]+H+;161.0962:[C11H14O-H]+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H14O2+2H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA VALJTPGALJMVTL 240.5553266896318 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 15 35 957 957_CNP0329459 0.753504309569294 0.7353292759005289 InChI=1S/C15H22O2/c1-9(2)11-5-6-15(4,17)14-12(8-11)10(3)7-13(14)16/h8-10,17H,5-7H2,1-4H3 1060.0;1044.0;348.0;1703.0;796.0;696.0;796.0;960.0;1392.0;1044.0;1144.0;1044.0;1056.0;1656.0;2120.0;1244.0;796.0;896.0;960.0;1060.0 2 57.0694:[C]([C])([C])[C];79.0206:[C]1[C]C([C]=[C]1)=O;91.0535:[C]1([C])[C][C][C]=C1[C];93.037:[C]1([C])[C]C([C]=[C]1)=O;95.0482:[C]1([C])[C]C([C]=[C]1)=O;95.0864:[C][C]C(=[C])[C]([C])[C];107.0502:[C]1([C])[C]C([C]=C1[C])=O;111.0452:C(=[C])([C]=O)C([C])([C])[O];123.0439:[C]1[C]C(C(=[C]1)[C]([C])[O])=O;125.0601:[C]1[C]C(C(=[C]1)[C]([C])[O])=O;125.0955:[C]([C]C(=[C])[C][C])[C]([C])[O];135.0786:[C]1([C])[C]C(C(=[C]1)[C]([C])[C])=O;141.0915:[C]([C])[C]C([C]C([C])([C])[O])=O;157.121:[C]([C])C([C])([C]C([C][C][C])=O)[O];159.0807:[C]([C])C([C])=[C]C=1[C]([C])[C]C([C]1)=O;161.0962:[C]([C])([C])[C]=[C]C=1[C]([C])[C]C([C]1)=O;179.1064:[C]1[C][C]=[C]C=2[C][C]C(C2C1([C])[O])=O;180.1092:[C]([C])C([C])(C1=C([C])[C]([C])[C]C1=O)[O];181.1119:[C]([C])C([C])(C1=C([C])[C]([C])[C]C1=O)[O];219.1372:[C]1[C]C(=[C]C=2[C]([C])[C]C(C2C1([C])[O])=O)[C][C] 234.161979944 CNP0119861 C15H22O2 57.0694:[C4H7+H]+H+;79.0206:[C5H3O]+;91.0535:[C7H7]+;93.037:[C6H6O-H]+;95.0482:[C6H6O]+H+;95.0864:[C7H12-H]+;107.0502:[C7H7O]+;111.0452:[C6H6O2]+H+;123.0439:[C7H7O2]+;125.0601:[C7H7O2+H]+H+;125.0955:[C8H13O]+;135.0786:[C9H10O]+H+;141.0915:[C8H12O2]+H+;157.121:[C9H14O2+2H]+H+;159.0807:[C11H13O-2H]+;161.0962:[C11H14O-H]+;179.1064:[C11H12O2+2H]+H+;180.1092:[C11H15O2]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA FTRAYGSWEQETHN 240.48814843043843 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;157.121_10.8;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 20 35 957 957_CNP0119861 0.7677159048885683 0.7346188307383956 InChI=1S/C15H22O2/c1-10-8-13(17)11(9-12(10)16)15(4)7-5-6-14(15,2)3/h9-10H,5-8H2,1-4H3 696.0;1244.0;348.0;1244.0;1044.0;796.0;1091.0;896.0;348.0;448.0;1592.0;1408.0;1244.0;696.0;796.0;1592.0 2 57.0694:[C]([C])([C])[C];79.0206:[C]([C])C([C]=[C])=O;93.037:[C]([C])[C]C([C]=[C])=O;95.0482:[C]([C])[C]C([C]=[C])=O;95.0864:[C]1[C][C][C]([C])[C]1[C];107.0502:[C]1([C])[C]C([C]=[C][C]1)=O;111.0452:[C]1[C]C([C]=[C]C1=O)=O;123.0439:[C]1([C])[C]C([C]=[C]C1=O)=O;125.0601:[C]1([C])[C]C([C]=[C]C1=O)=O;125.0955:[C]([C])[C]C(C(=[C])[C][C])=O;135.0786:[C]1[C][C]C([C])([C][C]=O)[C]1[C];161.0962:[C]1[C][C]C([C])(C(=[C])C([C])=O)[C]1[C];179.1064:[C]([C])[C]([C])C1=[C]C([C]([C])[C]C1=O)=O;180.1092:[C]([C])[C]([C])C1=[C]C([C]([C])[C]C1=O)=O;181.1119:C(=[C][C]=O)([C]=O)C([C])([C])C([C])([C])[C];219.1372:[C]1[C][C]C([C])(C2=[C]C([C][C]C2=O)=O)C1([C])[C] 234.161979944 CNP0152704 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H5O-2H]+;93.037:[C6H7O-2H]+;95.0482:[C6H7O]+;95.0864:[C7H12-H]+;107.0502:[C7H7O]+;111.0452:[C6H4O2+2H]+H+;123.0439:[C7H7O2]+;125.0601:[C7H7O2+H]+H+;125.0955:[C8H10O+2H]+H+;135.0786:[C9H12O-H]+;161.0962:[C11H15O-2H]+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H14O2+2H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA VMJFMEPSANWZNT 240.25579858771857 57.0694_99.9;79.0206_12.4;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 16 35 957 957_CNP0152704 0.7519107790626649 0.7345196251839293 InChI=1S/C15H22O2/c1-8(2)11-6-5-9(3)13-12(16)7-10(4)15(17)14(11)13/h7-9,11,16-17H,5-6H2,1-4H3 696.0;1684.0;348.0;1772.0;1920.0;1672.0;1244.0;1256.0;1572.0;696.0;1572.0;1256.0;2120.0;1156.0;1056.0;696.0;796.0;1672.0 2 57.0694:[C][C][C][C];79.0206:c([C])([c][c])[c][O];91.0535:[C]1[C][C]([C])[c][c][C]1;93.037:[c]([C])[c]c([c][c])[O];95.0482:[C]([C])([C])[c]c([c])[O];95.0864:[C]([C][C][C])[C][C][C];107.0502:c1([C])[c][c][c][c]c1[O];111.0452:c([C])([c][c][O])c([c])[O];123.0439:c1([C])[c]c([c][c]c1[O])[O];125.0955:[C]([C])([C])[C][c]c([c][C])[O];135.0786:[C]([C])c1[c][c]c([C])c([c]1)[O];141.0915:[C]([C])[c]c([c]c([C])[c][O])[O];159.0807:[C]([C])([C])[C]c1[c][c][c]c([C])c1[O];161.0962:[C]([C])([C])[C]c1[c][c][c]c([C])c1[O];179.1064:[C]([C])([C])[C]c1[c]c([c]c([C])c1[O])[O];180.1092:[C]([C])([C])[C]c1[c]c([c]c([C])c1[O])[O];181.1119:[C]1[C][C]([C])c([c][O])c([C]1[C][C])[c][O];219.1372:[C]1[C][C]([C])c2c([c]c([C])c(c2[C]1[C][C])[O])[O] 234.161979944 CNP0194212 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H4O-H]+;91.0535:[C7H9-2H]+;93.037:[C6H5O]+;95.0482:[C6H8O-H]+;95.0864:[C7H13-2H]+;107.0502:[C7H4O+2H]+H+;111.0452:[C6H6O2]+H+;123.0439:[C7H6O2]+H+;125.0955:[C8H12O]+H+;135.0786:[C9H8O+2H]+H+;141.0915:[C8H10O2+2H]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H12O]+H+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA RWBUVZSVRZNNSN 240.2233535853373 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0955_19.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 18 35 957 957_CNP0194212 0.8405780061050171 0.7342312488172195 InChI=1S/C15H22O2/c1-9(2)13-8-14-11(4)5-6-12(14)10(3)7-15(13,16)17-14/h11-12,16H,3,5-8H2,1-2,4H3 696.0;348.0;1504.0;1392.0;1504.0;1592.0;1392.0;1404.0;1504.0;1392.0;1592.0;1156.0;1056.0;696.0;696.0;696.0 2 57.0694:[C][C][C][C];95.0482:C(=[C])([C][C][O])[C][C];95.0864:[C]([C][C][C])[C][C]=[C];111.0452:C(=[C])([C][C]([O])[O])[C][C];123.0439:C([C])([C])=C1[C][C]O[C]1[O];125.0601:C([C])([C])=C1[C][C]O[C]1[O];125.0955:C([C])([C])=[C][C][C]([C][C])[O];135.0786:C([C])([C])=[C][C]([C]C(=[C])[C])[O];141.0915:[C]1[C][C]([C])[C]([C]1)O[C]([C])[O];157.121:[C]1[C][C]([C])C([C])([C]1)O[C]([C])[O];159.0807:C([C])([C])=C1[C][C]2[C]C(=[C])[C][C]1O2;161.0962:C([C])([C])=C1[C][C]2[C]C(=[C])[C][C]1O2;179.1064:C([C])([C])=C1[C][C]2[C]C(=[C])[C]C1([O])O2;180.1092:[C]1[C][C]([C])C2([C])[C]1C(=[C])[C][C]([O])O2;181.1119:[C]1[C][C]([C])C2([C])[C]1C(=[C])[C][C]([O])O2;219.1372:[C]1[C][C]([C])C23[C]C(=[C][C])C([C]C(=[C])[C]12)([O])O3 234.161979944 CNP0163963 C15H22O2 57.0694:[C4H8]+H+;95.0482:[C6H8O-H]+;95.0864:[C7H11]+;111.0452:[C6H8O2-H]+;123.0439:[C7H9O2-2H]+;125.0601:[C7H9O2]+;125.0955:[C8H12O]+H+;135.0786:[C9H12O-H]+;141.0915:[C8H12O2]+H+;157.121:[C9H14O2+2H]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H12O]+H+;179.1064:[C11H14O2]+H+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA DEBDFZGNZTYPMF 240.12904060099947 57.0694_99.9;95.0482_32.4;95.0864_12.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;157.121_10.8;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 16 35 957 957_CNP0163963 0.7636390422947166 0.7341412133776593 InChI=1S/C15H22O2/c1-9(2)12-8-15(17-14(12)16)11(5)6-7-13(15)10(3)4/h11,13H,3,6-8H2,1-2,4-5H3 696.0;1256.0;348.0;808.0;1044.0;1516.0;808.0;796.0;696.0;1156.0;1256.0;1144.0;1516.0;696.0;696.0;696.0 2 57.0694:[C][C][C][C];79.0206:[C]([C])=C([C])[C]=O;95.0482:C([C])([C])=C([C])[C]=O;95.0864:[C]([C][C][C])[C][C]=[C];107.0502:C([C])([C])=C([C][C])[C]=O;111.0452:C([C])([C])=C([C])C(=O)[O];123.0439:C([C])([C])=C1[C][C]OC1=O;125.0601:C([C])([C])=C1[C][C]OC1=O;125.0955:[C]1[C][C]([C])[C]([C]1[C]=[C])[O];135.0786:[C]1[C][C]([C])C([C])([C]1[C]=[C])[O];141.0915:[C]1[C][C]([C])C([C])([C]1)O[C]=O;161.0962:C([C])([C])=C([C][C][C]C(=[C])[C])[C]=O;179.1064:C([C])([C])=C1[C][C]([C]C(=[C])[C])OC1=O;180.1092:[C]1[C][C]([C])C([C])([C]1C(=[C])[C])O[C]=O;181.1119:[C]1[C][C]([C])C([C])([C]1C(=[C])[C])O[C]=O;219.1372:[C]1[C][C]([C])C2([C]C(=[C][C])C(=O)O2)[C]1C(=[C])[C] 234.161979944 CNP0243172 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H5O-2H]+;95.0482:[C6H8O-H]+;95.0864:[C7H11]+;107.0502:[C7H8O-H]+;111.0452:[C6H8O2-H]+;123.0439:[C7H8O2-H]+;125.0601:[C7H8O2]+H+;125.0955:[C8H11O+H]+H+;135.0786:[C9H13O-2H]+;141.0915:[C8H11O2+H]+H+;161.0962:[C11H14O-H]+;179.1064:[C11H14O2]+H+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA KHOTZHZBHNDKOB 240.09959466859533 57.0694_99.9;79.0206_12.4;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 16 35 957 957_CNP0243172 0.7800768476291378 0.7338644618266063 InChI=1S/C15H22O2/c1-10(2)14(16)8-6-11(3)13-7-5-12(4)15(17)9-13/h5,7,9,11,14,16-17H,1,6,8H2,2-4H3 696.0;1672.0;348.0;808.0;696.0;896.0;1572.0;348.0;708.0;1572.0;348.0;1572.0;1772.0;696.0;796.0;896.0 2 57.0694:[C][C][C][C];79.0206:[c][c][c]c([c])[O];91.0535:[c]1[c]c([C])[c][c][c]1;93.037:[c]1[c][c]c([c][c]1)[O];95.0482:[c]1[c][c]c([c][c]1)[O];95.0864:[C][C][C]([C])c([c])[c];107.0502:[c]1[c]c([C])c([c][c]1)[O];117.0714:[c]1[c]c([C])[c][c]c1[C][C];125.0955:[C]([C][C]([C])[c])[C]([C]=[C])[O];135.0786:[c]1[c]c([C])c([c]c1[C][C])[O];141.0915:[C]([C][C]([C])[c][c][c][O])[C][O];161.0962:[c]([c])c([c])[C]([C])[C][C][C]([C]=[C])[O];179.1064:[c]1[c]c([C])c([c]c1[C][C][C][C][O])[O];180.1092:[c]1[c]c([C])c([c]c1[C][C][C][C][O])[O];181.1119:[c]1[c]c([C])c([c]c1[C][C][C][C][O])[O];219.1372:[c]1[c]c([C])c([c]c1[C]([C])[C][C][C]([C]=[C])[O])[O] 234.161979944 CNP0204779 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H4O-H]+;91.0535:[C7H5+H]+H+;93.037:[C6H4O]+H+;95.0482:[C6H4O+2H]+H+;95.0864:[C7H10]+H+;107.0502:[C7H7O]+;117.0714:[C9H9]+;125.0955:[C8H12O]+H+;135.0786:[C9H11O]+;141.0915:[C8H12O2]+H+;161.0962:[C11H15O-2H]+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H14O2+2H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA CDFYSXHPCPFPAR 240.00908355980468 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;117.0714_12.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 16 35 957 957_CNP0204779 0.8489508767702207 0.7338519689475181 InChI=1S/C15H22O2/c1-8(2)10-5-6-15(4)9(3)12-13(10)11(15)7-17-14(12)16/h8,10-13H,3,5-7H2,1-2,4H3 696.0;1504.0;348.0;1504.0;1404.0;1392.0;1504.0;1392.0;1392.0;1392.0;1404.0;1416.0;1392.0;1256.0;1056.0;696.0;796.0;1392.0 2 57.0694:[C]([C])([C])[C];79.0206:[C](=[C])[C]([C])[C]=O;93.037:C(=[C])([C][C]=O)[C][C];95.0482:C(=[C])([C][C]=O)[C][C];95.0864:[C]([C])C([C])([C]=[C])[C];107.0502:C(=[C])([C][C]=O)[C]([C])[C];111.0452:[C](=[C])[C]([C])C(=O)O[C];123.0439:[C](=[C])[C]1[C][C][C]OC1=O;125.0601:C(=[C])([C]C(=O)O[C])[C][C];125.0955:[C]([C])([C])[C]([C])[C][C][C]=O;135.0786:C1(=[C])[C]([C][C]([C])[C]1[C])[C]=O;141.0915:[C]([C])([C])[C][C][C]C(=O)O[C];159.0807:[C]1[C][C][C]2[C]C1([C])C(=[C])[C]2[C]=O;161.0962:[C]1[C][C][C]2[C]C1([C])C(=[C])[C]2[C]=O;179.1064:[C]([C])C1([C])C(=[C])[C]2[C][C]1[C]OC2=O;180.1092:[C]([C])C1([C])C(=[C])[C]2[C][C]1[C]OC2=O;181.1119:[C]([C])([C])[C]([C])[C][C]([C]=[C])C(=O)O[C];219.1372:[C]1[C][C]([C][C])[C]2[C]3[C]OC([C]2C(=[C])C13[C])=O 234.161979944 CNP0109190 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H4O-H]+;93.037:[C6H6O-H]+;95.0482:[C6H6O]+H+;95.0864:[C7H10]+H+;107.0502:[C7H8O-H]+;111.0452:[C6H6O2]+H+;123.0439:[C7H7O2]+;125.0601:[C7H8O2]+H+;125.0955:[C8H12O]+H+;135.0786:[C9H10O]+H+;141.0915:[C8H12O2]+H+;159.0807:[C11H13O-2H]+;161.0962:[C11H13O]+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA YRJUYCPYOZTNDX 240.00499778563665 57.0694_99.9;79.0206_12.4;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 18 35 957 957_CNP0109190 0.7658301553981305 0.7329196233701829 InChI=1S/C15H22O2/c1-9-4-5-12(11(3)8-16)14-6-10(2)15(17)7-13(9)14/h6-7,9,11-12,16-17H,4-5,8H2,1-3H3 696.0;2120.0;348.0;1256.0;1144.0;1572.0;1244.0;696.0;1056.0;1572.0;696.0;2120.0;796.0;696.0;696.0;796.0;1672.0 2 57.0694:[C][C][C][C];79.0206:c([C])([c][c])[c][O];91.0535:c1([C])[c][c][c][c][c]1;93.037:[c]1[c][c][c][c]c1[O];95.0482:c([C])([c][c])c([c])[O];95.0864:[C]([C][C][C])[C][C][C];107.0502:c1([C])[c][c][c][c]c1[O];117.0714:[C]([C])c1[c][c]c([C])[c][c]1;125.0955:[C]([C])[C]([C]([C])[C][O])[c][c];135.0786:[C]([C])c1[c]c(c([C])[c][c]1)[O];141.0915:[C]([C])([C][O])[C][c][c][c][c][O];159.0807:[C]1[C][C]c2[c]c(c([C])[c]c2[C]1)[O];161.0962:[C]1[C][C]c2[c]c(c([C])[c]c2[C]1)[O];179.1064:c1([C])[c]c([C][C]([C])[C][O])[c][c]c1[O];180.1092:c1([C])[c]c([C][C]([C])[C][O])[c][c]c1[O];181.1119:[C]1[C][C]c([c][c][O])[c][C]1[C]([C])[C][O];219.1372:[C]1[C][C]c2[c]c(c([C])[c]c2[C]1[C]([C])[C][O])[O] 234.161979944 CNP0280431 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H5O-2H]+;91.0535:[C7H4+2H]+H+;93.037:[C6H3O+H]+H+;95.0482:[C6H6O]+H+;95.0864:[C7H13-2H]+;107.0502:[C7H6O]+H+;117.0714:[C9H8]+H+;125.0955:[C8H13O]+;135.0786:[C9H10O]+H+;141.0915:[C8H10O2+2H]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H12O]+H+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA JZRBLGYAAXGCNI 239.7000758017865 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;117.0714_12.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 17 35 957 957_CNP0280431 0.8537505377698505 0.7327716635358946 InChI=1S/C15H22O2/c1-9(2)11-5-6-15(4)8-13(16)14(17)10(3)12(15)7-11/h11,13,16H,1,5-8H2,2-4H3 1144.0;1520.0;348.0;1856.0;796.0;1492.0;1392.0;1044.0;1144.0;1392.0;1056.0;1592.0;1856.0;1156.0;696.0;696.0;696.0 2 57.0694:[C][C][C][C];79.0206:[C]([C])C([C][C])=O;95.0482:[C]([C]C([C])([C])[C])[O];95.0864:[C][C][C]([C])C(=[C])[C];107.0502:C([C])(=[C][C]([C])[C])[C]=O;111.0452:C([C])(=[C][C])C([C][O])=O;123.0439:[C]1=[C]C([C]([C][C]1[C])[O])=O;125.0601:[C]1=[C]C([C]([C][C]1[C])[O])=O;125.0955:[C]([C])=[C]C([C])([C])[C][C][O];135.0786:C1([C])=[C]C([C])([C])[C][C]C1=O;141.0915:C([C])(=[C][C]([C])[C])C([C][O])=O;157.121:[C]([C])[C]([C])[C][C](C([C][C])=O)[O];161.0962:[C]([C])C1([C])[C][C]C(C([C])=C1[C])=O;179.1064:[C]1[C][C][C]C2=[C]C([C]([C]C12[C])[O])=O;180.1092:[C]([C])C1([C])[C][C](C(C([C])=C1[C])=O)[O];181.1119:[C]([C])C1([C])[C][C](C(C([C])=C1[C])=O)[O];219.1372:[C]1[C][C]([C]C2=C([C])C([C]([C]C12[C])[O])=O)[C]=[C] 234.161979944 CNP0182823 C15H22O2 57.0694:[C4H7+H]+H+;79.0206:[C5H5O-2H]+;95.0482:[C6H9O-2H]+;95.0864:[C7H12-H]+;107.0502:[C7H8O-H]+;111.0452:[C6H7O2]+;123.0439:[C7H7O2]+;125.0601:[C7H7O2+H]+H+;125.0955:[C8H12O]+H+;135.0786:[C9H10O]+H+;141.0915:[C8H10O2+2H]+H+;157.121:[C9H14O2+2H]+H+;161.0962:[C11H14O-H]+;179.1064:[C11H14O2]+H+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA JQVYRXJDFBMIFN 239.6516857978029 57.0694_99.9;79.0206_12.4;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;157.121_10.8;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 17 35 957 957_CNP0182823 0.7661518409519501 0.7326804164380447 InChI=1S/C15H22O2/c1-9(2)11-5-6-15(4)12(8-11)10(3)7-13(16)14(15)17/h7,11-12,14,17H,1,5-6,8H2,2-4H3 1144.0;1056.0;348.0;1592.0;1392.0;796.0;1392.0;1044.0;1044.0;1044.0;1056.0;1392.0;1156.0;696.0;696.0;696.0 2 57.0694:[C][C][C][C];79.0206:[C]([C])=[C]C([C])=O;93.037:C([C])(=[C][C]=O)[C][C];95.0482:C([C])(=[C][C]=O)[C][C];95.0864:[C][C][C]([C])C(=[C])[C];111.0452:C([C])(=[C]C([C][O])=O)[C];123.0439:[C]1=[C]C([C]([C]([C])[C]1)[O])=O;125.0601:[C]([C])=[C]C([C]([C][C])[O])=O;125.0955:[C]1[C][C][C][C]C1([C])[C][O];135.0786:C1([C])=[C]C([C]C([C])([C])[C]1)=O;141.0915:[C]([C])C([C])([C][C])[C]([C]=O)[O];161.0962:[C]([C])C1([C])[C]([C])C([C])=[C]C([C]1)=O;179.1064:[C]1[C][C][C][C]2[C]=[C]C([C](C12[C])[O])=O;180.1092:[C]([C])C1([C])[C]([C])C([C])=[C]C([C]1[O])=O;181.1119:[C]([C])C1([C])[C]([C])C([C])=[C]C([C]1[O])=O;219.1372:[C]1[C][C]([C][C]2C([C])=[C]C([C](C12[C])[O])=O)[C]=[C] 234.161979944 CNP0118687 C15H22O2 57.0694:[C4H7+H]+H+;79.0206:[C5H3O]+;93.037:[C6H7O-2H]+;95.0482:[C6H7O]+;95.0864:[C7H12-H]+;111.0452:[C6H7O2]+;123.0439:[C7H7O2]+;125.0601:[C7H9O2]+;125.0955:[C8H13O]+;135.0786:[C9H10O]+H+;141.0915:[C8H12O2]+H+;161.0962:[C11H14O-H]+;179.1064:[C11H14O2]+H+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA JXSRBWGQUICCKU 239.62184359468284 57.0694_99.9;79.0206_12.4;93.037_70.2;95.0482_32.4;95.0864_12.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 16 35 957 957_CNP0118687 0.7654205674436112 0.7323253646449598 InChI=1S/C15H22O2/c1-8(2)11-6-5-9(3)14-13(17)7-12(10(4)16)15(11)14/h8,11-12,15H,5-7H2,1-4H3 696.0;1408.0;348.0;1244.0;1592.0;1044.0;1144.0;1044.0;1044.0;960.0;1060.0;1392.0;1044.0;1244.0;696.0;796.0;1060.0 2 57.0694:[C]([C])([C])[C];79.0206:[C]1[C]C([C][C]1)=O;91.0535:[C]1[C]C([C])=[C][C][C]1;93.037:C([C])([C])=[C]C([C])=O;95.0482:[C][C]C([C])=[C][C]=O;95.0864:[C]1[C]C([C])=[C][C][C]1;107.0502:[C]([C])=C1C([C][C][C]1)=O;111.0452:C([C])([C]([C][C]=O)[C])=O;123.0439:C([C])([C]1[C]C([C][C]1)=O)=O;125.0601:C([C])([C]1[C]C([C][C]1)=O)=O;125.0955:[C]([C])([C])[C][C][C]C([C])=O;135.0786:[C]1[C]C([C])=C(C([C])=O)[C][C]1;161.0962:[C]1[C]C([C])=C(C([C])=O)[C][C]1[C][C];179.1064:[C][C]C([C])=C1C([C][C](C([C])=O)[C]1)=O;180.1092:[C][C]C([C])=C1C([C][C](C([C])=O)[C]1)=O;181.1119:[C]([C])([C])[C][C]1[C]([C]C([C]1)=O)C([C])=O;219.1372:[C]1[C]C([C])=C2C([C][C](C([C])=O)[C]2[C]1[C][C])=O 234.161979944 CNP0245728 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H4O-H]+;91.0535:[C7H9-2H]+;93.037:[C6H7O-2H]+;95.0482:[C6H7O]+;95.0864:[C7H9+H]+H+;107.0502:[C7H7O]+;111.0452:[C6H7O2]+;123.0439:[C7H7O2]+;125.0601:[C7H7O2+H]+H+;125.0955:[C8H13O]+;135.0786:[C9H11O]+;161.0962:[C11H15O-2H]+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA XTEXPKPDBRKBPS 239.5057245292324 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 17 35 957 957_CNP0245728 0.7502466219278578 0.7320581763603867 InChI=1S/C15H22O2/c1-10-5-4-6-11(9-16)8-12-14(13(17)7-10)15(12,2)3/h5,8-9,12-14,17H,4,6-7H2,1-3H3 1144.0;1492.0;348.0;1244.0;1408.0;960.0;1056.0;1044.0;1392.0;1492.0;1392.0;960.0;796.0;1508.0;1156.0;796.0;696.0;696.0 2 57.0694:[C]([C])([C])[C];79.0206:[C](=[C][C][C])[C]=O;91.0535:[C]([C][C][C]=[C])=[C][C];93.037:[C]([C][C][C][C]=O)=[C];95.0482:[C][C][C]C(=[C])[C]=O;95.0864:[C]([C])[C]1[C]C1([C])[C];107.0502:[C]([C][C]C(=[C])[C]=O)=[C];111.0452:[C](=[C][C][C][C][O])[C]=O;123.0439:C([C])(=[C][C][C][C][O])[C]=O;125.0601:C([C])(=[C][C][C][C][O])[C]=O;125.0955:[C]1([C])[C]([C]([C])[O])C1([C])[C];135.0786:C([C])(=[C][C]1[C]C1([C])[C])[C]=O;141.0915:[C]([C][C][C][C]=O)=[C][C][C][O];161.0962:[C]([C])C(=[C][C]1[C]([C])C1([C])[C])[C]=O;179.1064:[C]([C])C(=[C][C]1[C]([C][O])C1([C])[C])[C]=O;180.1092:[C]([C])C(=[C][C]1[C]([C][O])C1([C])[C])[C]=O;181.1119:[C]([C])C(=[C][C]1[C]([C][O])C1([C])[C])[C]=O;219.1372:[C]=1[C][C]C(=[C][C]2[C]([C]([C][C]1)[O])C2([C])[C])[C]=O 234.161979944 CNP0393724 C15H22O2 57.0694:[C4H7+H]+H+;79.0206:[C5H4O-H]+;91.0535:[C7H9-2H]+;93.037:[C6H6O-H]+;95.0482:[C6H7O]+;95.0864:[C7H10]+H+;107.0502:[C7H7O]+;111.0452:[C6H6O2]+H+;123.0439:[C7H8O2-H]+;125.0601:[C7H8O2]+H+;125.0955:[C8H13O]+;135.0786:[C9H12O-H]+;141.0915:[C8H10O2+2H]+H+;161.0962:[C11H14O-H]+;179.1064:[C11H16O2-H]+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA PLUFCJQVHZZPNY 239.4183410699508 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 18 35 957 957_CNP0393724 0.7604152271255104 0.7317995049081351 InChI=1S/C15H22O2/c1-6-13-9(4)14-12(10(5)17-13)7-11(8(2)3)15(14)16/h6,8,10-14H,1,4,7H2,2-3,5H3 696.0;1244.0;348.0;1244.0;1044.0;1492.0;1044.0;1056.0;1056.0;696.0;796.0;1156.0;1244.0;696.0;796.0;1044.0 2 57.0694:[C]([C])([C])[C];79.0206:[C]1[C][C][C]C1=O;93.037:[C](=[C])[C]([C]=[C])O[C];95.0482:[C](=[C])[C]([C]=[C])O[C];95.0864:[C]([C])([C])[C][C][C][C];107.0502:[C](=[C])[C]1[C][C][C]C1=O;123.0439:[C](=[C])[C](C(=[C])[C][C]=O)[O];125.0601:[C]([C])([C]1[C][C]C([C]1)=O)[O];125.0955:[C]([C])([C])[C]1[C][C][C]C1=O;135.0786:[C](=[C])[C]1C(=[C])[C][C][C]([C])O1;157.121:[C]([C])([C])[C]([C][C][C]([C])[O])[C]=O;161.0962:[C](=[C])[C]1C(=[C])[C][C]([C][C])[C]([C])O1;179.1064:[C](=[C])[C]1C(=[C])[C]([C]([C])[C]([C])O1)[C]=O;180.1092:[C](=[C])[C]1C(=[C])[C]([C]([C])[C]([C])O1)[C]=O;181.1119:[C]([C])([C])[C]1[C][C]([C]([C])O[C])[C]C1=O;219.1372:[C](=[C])[C]1C(=[C])[C]2[C]([C][C]([C][C])C2=O)[C]([C])O1 234.161979944 CNP0242548 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H5O-2H]+;93.037:[C6H7O-2H]+;95.0482:[C6H7O]+;95.0864:[C7H12-H]+;107.0502:[C7H7O]+;123.0439:[C7H7O2]+;125.0601:[C7H9O2]+;125.0955:[C8H12O]+H+;135.0786:[C9H12O-H]+;157.121:[C9H15O2+H]+H+;161.0962:[C11H15O-2H]+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H17O2]+;219.1372:[C14H19O2]+ UHFFFAOYSA OINXAOWZYHLIMO 239.3337430257241 57.0694_99.9;79.0206_12.4;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;157.121_10.8;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 16 35 957 957_CNP0242548 0.7608091439733288 0.7316636365337332 InChI=1S/C15H22O2/c1-9-5-6-10-13(2,3)12(17)14(4)11(16)7-8-15(9,10)14/h7-10,12,17H,5-6H2,1-4H3 696.0;348.0;1492.0;1392.0;1392.0;1492.0;1392.0;1656.0;1756.0;1492.0;1392.0;1392.0;1156.0;796.0;696.0;796.0;1392.0 2 57.0694:[C][C][C][C];93.037:[C](=[C][C]=O)[C][C][C];95.0482:[C](=[C][C]=O)[C][C][C];95.0864:[C][C][C]([C])[C][C]=[C];107.0502:[C](=[C][C]=O)[C][C]([C])[C];111.0452:[C]=[C]C([C]([C])[C][O])=O;123.0439:C([C])(C([C])([C][O])[C][C])=O;125.0601:C([C])(C([C])([C][O])[C][C])=O;125.0955:[C]([C])C([C])([C])[C]([C][C])[O];135.0786:[C](=[C][C]=O)[C]([C]([C])[C])[C][C];141.0915:C([C])([C])([C])[C]([C]([C])[C]=O)[O];159.0807:[C]1=[C]C(C2([C])[C]C([C])([C])[C][C]12)=O;161.0962:[C]1[C][C]([C])C2([C]=[C]C([C]2[C])=O)[C]1;179.1064:[C]1=[C]C(C2([C])[C](C([C])([C])[C][C]12)[O])=O;180.1092:[C]1=[C]C(C2([C])[C](C([C])([C])[C][C]12)[O])=O;181.1119:[C]=[C]C([C]([C])[C](C([C])([C])[C][C])[O])=O;219.1372:[C]1[C][C]C23[C]=[C]C(C3([C])[C](C([C])([C])[C]12)[O])=O 234.161979944 CNP0168227 C15H22O2 57.0694:[C4H8]+H+;93.037:[C6H6O-H]+;95.0482:[C6H6O]+H+;95.0864:[C7H10]+H+;107.0502:[C7H8O-H]+;111.0452:[C6H7O2]+;123.0439:[C7H7O2]+;125.0601:[C7H7O2+H]+H+;125.0955:[C8H14O-H]+;135.0786:[C9H11O]+;141.0915:[C8H12O2]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H14O-H]+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA RPAMEABXKIBXSD 239.28930751246352 57.0694_99.9;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 17 35 957 957_CNP0168227 0.7592931037302048 0.731063553407591 InChI=1S/C15H22O2/c1-9(2)11-5-7-13(15(16)17)12-6-4-10(3)14(12)8-11/h5,7,9-10,12,14H,4,6,8H2,1-3H3,(H,16,17) 696.0;348.0;1144.0;796.0;1044.0;1508.0;1044.0;1144.0;1639.0;1056.0;1060.0;1156.0;1056.0;696.0;796.0;1060.0 2 57.0694:[C][C][C][C];91.0535:[C]([C]=[C][C]([C])[C])=[C];95.0864:[C]1[C][C]([C])[C]([C])[C]1;111.0452:[C]([C])[C]C(=[C])C([O])=O;117.0714:[C]1[C][C]([C])[C][C]1[C]=[C][C];123.0439:[C]([C]=[C][C][C])=[C]C([O])=O;125.0601:[C]([C]=[C][C][C])=[C]C([O])=O;125.0955:[C]([C]=[C][C]([C])[C])=[C][C][O];135.0786:[C]1[C][C]([C])[C][C]1C(=[C])[C]=O;141.0915:[C]1[C][C]([C])[C][C]1[C]C([O])=O;159.0807:[C]=1[C]=C([C][C][C]C1[C]=O)[C]([C])[C];161.0962:[C]=1[C]=C([C][C][C]C1[C]=O)[C]([C])[C];179.1064:[C]=1[C]=C([C][C][C]C1C([O])=O)[C]([C])[C];180.1092:[C]=1[C]=C([C][C][C]C1C([O])=O)[C]([C])[C];181.1119:[C]1[C][C]([C])[C]([C])[C]1C(=[C][C])C([O])=O;219.1372:[C]1[C][C]([C])[C]2[C]C(=[C][C]=C([C]12)C([O])=O)[C][C] 234.161979944 CNP0232954 C15H22O2 57.0694:[C4H8]+H+;91.0535:[C7H8-H]+;95.0864:[C7H12-H]+;111.0452:[C6H7O2]+;117.0714:[C9H11-2H]+;123.0439:[C7H7O2]+;125.0601:[C7H7O2+H]+H+;125.0955:[C8H10O+2H]+H+;135.0786:[C9H10O]+H+;141.0915:[C8H11O2+H]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H12O]+H+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA BYNOGUXCVFZVPZ 239.0930513798166 57.0694_99.9;91.0535_48.6;95.0864_12.4;111.0452_14.3;117.0714_12.4;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 16 35 957 957_CNP0232954 0.7626834300535448 0.7308654328176395 InChI=1S/C15H22O2/c1-9(2)11-6-7-13(15(16)17)12-5-4-10(3)8-14(11)12/h8-9,11,14H,4-7H2,1-3H3,(H,16,17) 696.0;348.0;1060.0;1044.0;1144.0;1044.0;1144.0;1420.0;1256.0;960.0;1156.0;1056.0;696.0;696.0;696.0 2 57.0694:[C]([C])([C])[C];95.0864:[C]1[C]C([C])=[C][C][C]1;111.0452:[C]([C])[C]=C([C])C(=O)[O];117.0714:[C]1[C]C([C])=[C][C]C1=[C][C];123.0439:[C]1[C][C][C][C]=C1C(=O)[O];125.0601:[C]1[C][C][C][C]=C1C(=O)[O];125.0955:[C]([C][C][C]([C])[C])[C][C]=O;135.0786:[C]1[C]C([C])=[C][C]C1=[C][C]=O;141.0915:[C]([C][C][C]([C])[C])[C]C(=O)[O];159.0807:[C]1[C]C([C])=[C][C]C1=C([C][C])[C]=O;161.0962:[C]1[C]C([C])=[C][C]C1=C([C][C])[C]=O;179.1064:[C]1[C]C([C])=[C][C]C1=C([C][C])C(=O)[O];180.1092:[C]1[C][C]([C]([C])[C])[C]C([C])=C1C(=O)[O];181.1119:[C]1[C][C]([C]([C])[C])[C]C([C])=C1C(=O)[O];219.1372:[C]1[C]C([C])=[C][C]2[C]([C][C]C(=C12)C(=O)[O])[C][C] 234.161979944 CNP0128446 C15H22O2 57.0694:[C4H8]+H+;95.0864:[C7H9+H]+H+;111.0452:[C6H7O2]+;117.0714:[C9H10-H]+;123.0439:[C7H7O2]+;125.0601:[C7H7O2+H]+H+;125.0955:[C8H11O+H]+H+;135.0786:[C9H8O+2H]+H+;141.0915:[C8H13O2]+;159.0807:[C11H12O-H]+;161.0962:[C11H12O]+H+;179.1064:[C11H14O2]+H+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA FUXWMRTVDHMJSZ 239.02825638877664 57.0694_99.9;95.0864_12.4;111.0452_14.3;117.0714_12.4;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 15 35 957 957_CNP0128446 0.769491006600112 0.7304167563093976 InChI=1S/C15H22O2/c1-9-5-6-11(15(3,4)17)7-13-10(2)14(16)8-12(9)13/h7,9,12,17H,5-6,8H2,1-4H3 696.0;1044.0;348.0;1703.0;796.0;696.0;1056.0;960.0;1903.0;1044.0;796.0;796.0;696.0;696.0;796.0;1492.0 2 57.0694:[C][C][C][C];79.0206:[C]1[C]C([C]=[C]1)=O;91.0535:C1([C])=C([C])[C][C][C]1;93.037:C1([C])=[C][C][C]C1=O;95.0482:C1([C])=[C][C][C]C1=O;95.0864:[C]([C])C(=[C])[C]([C])[C];107.0502:C1([C])=C([C])[C][C]C1=O;117.0714:[C]([C])[C]1[C][C]C([C])=C1[C];125.0955:[C]([C][C])C(=[C])C([C])([C])[O];135.0786:[C]([C])([C])[C]1[C]C(C([C])=[C]1)=O;159.0807:[C]1[C][C][C]2[C]C(C([C])=C2[C]=[C]1)=O;161.0962:[C]1[C][C][C]2[C]C(C([C])=C2[C]=[C]1)=O;179.1064:C1([C])=C([C]=[C]C([C])([C])[O])[C][C]C1=O;180.1092:C1([C])=C([C]=[C]C([C])([C])[O])[C][C]C1=O;181.1119:C([C])(=[C][C]=C([C])C([C])([C])[O])C([C])=O;219.1372:[C]1[C][C][C]2[C]C(C([C])=C2[C]=C1C([C])([C])[O])=O 234.161979944 CNP0174503 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H3O]+;91.0535:[C7H7]+;93.037:[C6H6O-H]+;95.0482:[C6H6O]+H+;95.0864:[C7H10]+H+;107.0502:[C7H7O]+;117.0714:[C9H11-2H]+;125.0955:[C8H13O]+;135.0786:[C9H12O-H]+;159.0807:[C11H12O-H]+;161.0962:[C11H12O]+H+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA GPHOOPDBTHHJLD 238.88151752464103 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;117.0714_12.4;125.0955_19.4;135.0786_10.8;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 16 35 957 957_CNP0174503 0.7649476606984055 0.7304167563093976 InChI=1S/C15H22O2/c1-9-4-5-12(10(2)8-16)6-14-11(3)15(17)7-13(9)14/h6,9-10,13,16H,4-5,7-8H2,1-3H3 696.0;1044.0;348.0;1703.0;796.0;696.0;1056.0;960.0;1903.0;1044.0;796.0;796.0;696.0;696.0;796.0;1492.0 2 57.0694:[C][C][C][C];79.0206:[C]1[C]C([C]=[C]1)=O;91.0535:C1([C])=C([C])[C][C][C]1;93.037:C1([C])=[C][C][C]C1=O;95.0482:C1([C])=[C][C][C]C1=O;95.0864:[C]([C])C(=[C])[C]([C])[C];107.0502:C1([C])=C([C])[C][C]C1=O;117.0714:[C]([C])[C]1[C][C]C([C])=C1[C];125.0955:[C]([C][C])C(=[C])[C]([C])[C][O];135.0786:[C]([C])([C])[C]1[C]C(C([C])=[C]1)=O;159.0807:[C]1[C][C][C]2[C]C(C([C])=C2[C]=[C]1)=O;161.0962:[C]1[C][C][C]2[C]C(C([C])=C2[C]=[C]1)=O;179.1064:[C]([C])([C][O])[C]=[C]C1=C([C])C([C][C]1)=O;180.1092:[C]([C])([C][O])[C]=[C]C1=C([C])C([C][C]1)=O;181.1119:[C]([C])([C][O])C([C])=[C][C]=C([C])C([C])=O;219.1372:[C]1[C][C][C]2[C]C(C([C])=C2[C]=C1[C]([C])[C][O])=O 234.161979944 CNP0396635 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H3O]+;91.0535:[C7H7]+;93.037:[C6H6O-H]+;95.0482:[C6H6O]+H+;95.0864:[C7H10]+H+;107.0502:[C7H7O]+;117.0714:[C9H11-2H]+;125.0955:[C8H13O]+;135.0786:[C9H12O-H]+;159.0807:[C11H12O-H]+;161.0962:[C11H12O]+H+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA WBGVSMJTALQZER 238.88151752464103 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;117.0714_12.4;125.0955_19.4;135.0786_10.8;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 16 35 957 957_CNP0396635 0.7623518765058126 0.7303428696897204 InChI=1S/C15H22O2/c1-10-5-4-6-12-7-15(9-14(10,12)3)11(2)8-17-13(15)16/h10,12H,2,4-9H2,1,3H3 696.0;1516.0;348.0;1516.0;1416.0;1044.0;1504.0;696.0;796.0;696.0;1604.0;1504.0;1604.0;1256.0;696.0;796.0;1156.0 2 57.0694:[C]([C])[C][C];79.0206:C(=[C])([C])[C][C]=O;93.037:C(=[C])([C])[C]([C])[C]=O;95.0482:C(=[C])([C])[C]([C])[C]=O;95.0864:[C]1[C][C][C][C]([C])[C]1;107.0502:[C]1[C][C]([C][C]1[C])[C]=O;111.0452:C1(=[C])[C]OC([C]1[C])=O;123.0439:C1(=[C])[C]OC(C1([C])[C])=O;125.0601:C1(=[C])[C]OC(C1([C])[C])=O;125.0955:[C]1([C])[C][C]([C][C]1[C])[C]=O;135.0786:[C]([C])[C]1[C][C]([C][C]1[C])[C]=O;141.0915:[C]1([C])[C][C]([C][C]1[C])C(=O)[O];161.0962:[C]1[C][C][C]2[C][C]([C]C2([C])[C]1)[C]=O;179.1064:C1(=[C])[C]OC(C21[C][C]([C])[C]([C])[C]2)=O;180.1092:C1(=[C])[C]OC(C21[C][C]([C])[C]([C])[C]2)=O;181.1119:[C]1[C][C][C]2[C][C]([C]C2([C])[C]1)C(=O)[O];219.1372:[C]1[C][C][C]2[C]C3([C]C2([C])[C]1)C(=[C])[C]OC3=O 234.161979944 CNP0285762 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H4O-H]+;93.037:[C6H6O-H]+;95.0482:[C6H6O]+H+;95.0864:[C7H11]+;107.0502:[C7H8O-H]+;111.0452:[C6H6O2]+H+;123.0439:[C7H8O2-H]+;125.0601:[C7H8O2]+H+;125.0955:[C8H10O+2H]+H+;135.0786:[C9H12O-H]+;141.0915:[C8H10O2+2H]+H+;161.0962:[C11H15O-2H]+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA OVXAYHNZXBOVPV 238.857353035422 57.0694_99.9;79.0206_12.4;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 17 35 957 957_CNP0285762 0.7668659486130537 0.7303428696897204 InChI=1S/C15H22O2/c1-10-5-4-6-12-7-15-14(17-15,9-13(10,12)3)11(2)8-16-15/h10,12H,2,4-9H2,1,3H3 696.0;1516.0;348.0;1516.0;1416.0;1044.0;1504.0;696.0;796.0;696.0;1604.0;1504.0;1604.0;1256.0;696.0;796.0;1156.0 2 57.0694:[C]([C])[C][C];79.0206:C(=[C])([C])[C]1[C]O1;93.037:C(=[C])([C])[C]1[C]([C])O1;95.0482:C(=[C])([C])[C]1[C]([C])O1;95.0864:[C]1[C][C][C][C]([C])[C]1;107.0502:[C]1[C][C]2[C]([C][C]1[C])O2;111.0452:C1(=[C])[C]OC2([C])[C]1O2;123.0439:C1(=[C])[C]OC2([C])C1([C])O2;125.0601:C1(=[C])[C]OC2([C])C1([C])O2;125.0955:[C]1([C])[C][C]2[C]([C][C]1[C])O2;135.0786:[C]([C])[C]1[C][C]2[C]([C][C]1[C])O2;141.0915:[C]1([C])[C]C2([C]([C][C]1[C])O2)[O];161.0962:[C]1[C][C][C]2[C][C]3[C]([C]C2([C])[C]1)O3;179.1064:C1(=[C])[C]OC23[C][C]([C])[C]([C])[C]C12O3;180.1092:C1(=[C])[C]OC23[C][C]([C])[C]([C])[C]C12O3;181.1119:[C]1[C][C][C]2[C]C3([C]([C]C2([C])[C]1)O3)[O];219.1372:[C]1[C][C][C]2[C]C34C([C]C2([C])[C]1)(C(=[C])[C]O3)O4 234.161979944 CNP0426482 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H4O-H]+;93.037:[C6H6O-H]+;95.0482:[C6H6O]+H+;95.0864:[C7H11]+;107.0502:[C7H8O-H]+;111.0452:[C6H6O2]+H+;123.0439:[C7H8O2-H]+;125.0601:[C7H8O2]+H+;125.0955:[C8H10O+2H]+H+;135.0786:[C9H12O-H]+;141.0915:[C8H10O2+2H]+H+;161.0962:[C11H15O-2H]+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA WZTPTEHUFLYRGT 238.857353035422 57.0694_99.9;79.0206_12.4;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 17 35 957 957_CNP0426482 0.7533859612382265 0.7302878153364215 InChI=1S/C15H22O2/c1-6-13-9(4)14-12(10(5)17-13)7-11(8(2)3)15(14)16/h6,8,10-12,14H,1,7H2,2-5H3 696.0;1244.0;348.0;1244.0;1044.0;1492.0;1056.0;1056.0;1056.0;696.0;796.0;1156.0;1244.0;696.0;796.0;1156.0 2 57.0694:[C]([C])([C])[C];79.0206:[C]1[C][C][C]C1=O;93.037:[C](=[C])C(=[C])O[C][C];95.0482:[C](=[C])C(=[C])O[C][C];95.0864:[C]([C])([C])[C][C][C][C];107.0502:[C](=[C])[C]=C([C])[C][C]=O;123.0439:[C](=[C])C(=C([C])[C][C]=O)[O];125.0601:[C]([C])([C]1[C][C]C([C]1)=O)[O];125.0955:[C]([C])([C])[C]1[C][C][C]C1=O;135.0786:[C](=[C])C1=C([C])[C][C][C]([C])O1;157.121:[C]([C])([C])[C]([C][C][C]([C])[O])[C]=O;161.0962:[C](=[C])C1=C([C])[C][C]([C][C])[C]([C])O1;179.1064:[C](=[C])C1=C([C])[C]([C]([C])[C]([C])O1)[C]=O;180.1092:[C](=[C])C1=C([C])[C]([C]([C])[C]([C])O1)[C]=O;181.1119:[C]([C])([C])[C]1[C][C][C](C([C])=[C][O])C1=O;219.1372:[C](=[C])C1=C([C])[C]2[C]([C][C]([C][C])C2=O)[C]([C])O1 234.161979944 CNP0297640 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H5O-2H]+;93.037:[C6H7O-2H]+;95.0482:[C6H7O]+;95.0864:[C7H12-H]+;107.0502:[C7H7O]+;123.0439:[C7H7O2]+;125.0601:[C7H9O2]+;125.0955:[C8H12O]+H+;135.0786:[C9H12O-H]+;157.121:[C9H15O2+H]+H+;161.0962:[C11H15O-2H]+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA IUUUJUZBSOKEIH 238.83934760585208 57.0694_99.9;79.0206_12.4;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;157.121_10.8;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 16 35 957 957_CNP0297640 0.7711950764821072 0.7291086083512686 InChI=1S/C15H22O2/c1-9-11(5-6-16)10(2)14(17)13-8-15(3,4)7-12(9)13/h16-17H,5-8H2,1-4H3 696.0;2120.0;348.0;1784.0;1772.0;1572.0;1224.0;1672.0;1772.0;1572.0;1324.0;1144.0;1224.0;1156.0;1044.0;696.0;796.0;2184.0 2 57.0694:[C]([C])([C])[C];79.0206:[c]([C])c([C])[c][O];91.0535:[C][C]c([c][C])[c][C];93.037:[c]([C])[c]c([C])[c][O];95.0482:[c]([C])[c]c([C])[c][O];95.0864:[c]1[C]C([C])([C])[C][c]1;107.0502:[c]1[C][C]([C])[C]c1[c][O];123.0439:[C]([C]c([c])c([C])[c][O])[O];125.0601:[C]([C]c([c])c([C])[c][O])[O];125.0955:[c]1[C]C([C])([C])[C]c1[c][O];135.0786:c1([C])c([C])c([C])c([c][c]1)[O];141.0915:[C]([C]c([c][C])c([C])[c][O])[O];159.0807:[C][C]c1c([C])[c]c([C])c(c1[C])[O];161.0962:c1([C])c([C])c([C])c(c([C])c1[C])[O];179.1064:[C]([C]c1c([C])[c]c([C])c(c1[C])[O])[O];180.1092:[C]([C]c1c([C])[c]c([C])c(c1[C])[O])[O];181.1119:[C]([C][c]c([C])c([c][C][C]([C])[C])[O])[O];219.1372:[C]([C]c1[c]c2[C]C([C])([C])[C]c2c(c1[C])[O])[O] 234.161979944 CNP0298620 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H5O-2H]+;91.0535:[C7H9-2H]+;93.037:[C6H7O-2H]+;95.0482:[C6H7O]+;95.0864:[C7H10]+H+;107.0502:[C7H8O-H]+;123.0439:[C7H9O2-2H]+;125.0601:[C7H9O2]+;125.0955:[C8H11O+H]+H+;135.0786:[C9H9O+H]+H+;141.0915:[C8H12O2]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H13O]+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H17O2]+;219.1372:[C14H19O2]+ UHFFFAOYSA GCMUHPCLXBXQDH 238.45369003206875 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 18 35 957 957_CNP0298620 0.8346764688137525 0.7278835889482794 InChI=1S/C15H22O2/c1-8-5-6-10(16)9-7-11(17)12-13(14(12,2)3)15(8,9)4/h8-9,12-13H,5-7H2,1-4H3 696.0;1244.0;348.0;1244.0;796.0;1392.0;1244.0;1044.0;1492.0;1392.0;696.0;1044.0;1492.0;1244.0;696.0;796.0;1492.0 2 57.0694:[C][C][C][C];79.0206:[C]1([C]=O)[C][C]1[C];93.037:C([C])([C]1[C][C]1[C])=O;95.0482:[C]1([C]=O)[C]C1([C])[C];95.0864:[C]1([C]C1([C])[C])[C][C];107.0502:[C]1[C][C][C]([C])[C]C1=O;111.0452:[C]([C])C([C][C][C]=O)=O;123.0439:[C]([C])C([C][C]C([C])=O)=O;125.0601:[C]([C])C([C][C]C([C])=O)=O;125.0955:[C]1[C][C]([C])[C]([C])[C]C1=O;135.0786:[C]1[C]C([C]2[C]([C]2[C])[C]1[C])=O;141.0915:[C]([C][C][C])C([C][C][C]=O)=O;161.0962:[C]1[C]C([C]2[C](C2([C])[C])C1([C])[C])=O;179.1064:[C]1([C]C([C]2[C](C2([C])[C])[C]1[C])=O)[C]=O;180.1092:[C]1([C]C([C]2[C](C2([C])[C])[C]1[C])=O)[C]=O;181.1119:[C]([C])([C])C([C])([C]([C][C]=O)C([C])=O)[C];219.1372:[C]1[C][C]C2([C])[C]([C]C([C]3[C]2C3([C])[C])=O)C1=O 234.161979944 CNP0125667 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H5O-2H]+;93.037:[C6H7O-2H]+;95.0482:[C6H8O-H]+;95.0864:[C7H11]+;107.0502:[C7H9O-2H]+;111.0452:[C6H7O2]+;123.0439:[C7H8O2-H]+;125.0601:[C7H8O2]+H+;125.0955:[C8H12O]+H+;135.0786:[C9H11O]+;141.0915:[C8H11O2+H]+H+;161.0962:[C11H15O-2H]+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA OAZXHCVVSKAMMX 238.0530495874796 57.0694_99.9;79.0206_12.4;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 17 35 957 957_CNP0125667 0.7389596751064396 0.727872537730578 InChI=1S/C15H22O2/c1-9(2)12-6-4-10(3)13-7-5-11(15(16)17)8-14(12)13/h8,10,12-14H,1,4-7H2,2-3H3,(H,16,17) 696.0;1156.0;348.0;1044.0;1056.0;1044.0;796.0;696.0;1056.0;1308.0;1156.0;1056.0;696.0;696.0;696.0 2 57.0694:[C][C][C][C];79.0206:[C][C]C(=[C])[C]=O;95.0864:[C]([C][C][C])[C][C]=[C];107.0502:[C]1[C]C(=[C][C][C]1)[C]=O;111.0452:[C][C]C(=[C][C])C(=O)[O];123.0439:[C]1[C]C(=[C][C][C]1)C(=O)[O];125.0601:[C]1[C]C(=[C][C][C]1)C(=O)[O];135.0786:[C]1[C]C(=[C][C][C]1[C][C])[C]=O;141.0915:[C]([C][C]C(=O)[O])[C][C]([C])[C];159.0807:[C]1[C]C(=[C][C]([C]C(=[C])[C])[C]1)[C]=O;161.0962:[C]1[C]C(=[C][C]([C]C(=[C])[C])[C]1)[C]=O;179.1064:[C]1[C]C(=[C][C]([C]C(=[C])[C])[C]1)C(=O)[O];180.1092:[C][C][C]([C])[C]1[C][C]C(=[C][C]1)C(=O)[O];181.1119:[C][C][C]([C])[C]1[C][C]C(=[C][C]1)C(=O)[O];219.1372:[C]1[C][C]([C])[C]2[C][C]C(=[C][C]2[C]1[C]=[C])C(=O)[O] 234.161979944 CNP0199356 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H4O-H]+;95.0864:[C7H11]+;107.0502:[C7H6O]+H+;111.0452:[C6H7O2]+;123.0439:[C7H8O2-H]+;125.0601:[C7H8O2]+H+;135.0786:[C9H10O]+H+;141.0915:[C8H12O2]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H12O]+H+;179.1064:[C11H14O2]+H+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA JYYWWQXMXXNJSB 238.0494353061365 57.0694_99.9;79.0206_12.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 15 35 957 957_CNP0199356 0.7661751515945434 0.7274751156076192 InChI=1S/C15H22O2/c1-11-6-5-8-15(4)13(17-15)10-14(2,3)9-7-12(11)16/h6-7,9,13H,5,8,10H2,1-4H3 696.0;1044.0;348.0;1539.0;796.0;696.0;1404.0;796.0;696.0;796.0;1504.0;1244.0;696.0;696.0;696.0 2 57.0694:[C]([C])([C])[C];79.0206:[C]=[C]C([C]=[C])=O;91.0535:[C]([C])=C([C])[C][C]=[C];93.037:[C]=[C]C(C([C])=[C])=O;95.0482:[C]=[C]C(C([C])=[C])=O;95.0864:[C](=[C])C([C])([C])[C][C];107.0502:[C]([C])=C([C])C([C]=[C])=O;125.0955:[C]([C][C]C1([C])[C]O1)=[C][C];135.0786:[C](=[C]C(C([C])=[C])=O)[C]([C])[C];141.0915:[C](=[C][C]=O)C([C])([C])[C][C][O];161.0962:[C]([C][C])=[C]C([C]=[C]C([C])([C])[C])=O;179.1064:[C]([C][C]C1([C])[C]O1)=C([C])C([C]=[C])=O;180.1092:[C](=[C][C]=O)C([C])([C])[C][C]1C([C])([C])O1;181.1119:[C](=[C][C]=O)C([C])([C])[C][C]1C([C])([C])O1;219.1372:[C]=1[C][C]C2([C])[C]([C]C([C])([C])[C]=[C]C([C]1)=O)O2 234.161979944 CNP0368032 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H3O]+;91.0535:[C7H8-H]+;93.037:[C6H6O-H]+;95.0482:[C6H6O]+H+;95.0864:[C7H11]+;107.0502:[C7H8O-H]+;125.0955:[C8H12O]+H+;135.0786:[C9H12O-H]+;141.0915:[C8H11O2+H]+H+;161.0962:[C11H15O-2H]+;179.1064:[C11H14O2]+H+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA UXYYOHOTPOQJPD 237.91945909870395 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 15 35 957 957_CNP0368032 0.763270234007036 0.7271042580892769 InChI=1S/C15H22O2/c1-14(2,3)11-7-10(9-16)13(17)12(8-11)15(4,5)6/h7-9,17H,1-6H3 348.0;1572.0;348.0;1784.0;1672.0;1224.0;1672.0;1772.0;896.0;1572.0;1324.0;1324.0;1324.0;908.0;708.0;808.0;448.0 2 57.0694:[C]([C])([C])[C];79.0206:[c]([c][c][c])[C]=O;91.0535:c([c])([c])C([C])([C])[C];95.0482:c([c])([c][O])[C]([C])[C];95.0864:c([c])([c])C([C])([C])[C];107.0502:[c]([c][c][C]([C])[C])[C]=O;111.0452:c([c])([C]=O)c([c][c])[O];123.0439:c1([c][c][c][c]c1[O])[C]=O;125.0601:[c]([C]=O)c([c][C]([C])[C])[O];125.0955:[c]([c][c]C([C])([C])[C])[C]=O;135.0786:[c]([c]c([c])C([C])([C])[C])[C]=O;141.0915:[c]([C]=O)c([c]C([C])([C])[C])[O];157.0608:c1([c][c][c]c([c]1)C([C])([C])[C])[C]=O;159.0807:c1([c][c][c]c([c]1)C([C])([C])[C])[C]=O;161.0962:c1([c][c][c]c([c]1)C([C])([C])[C])[C]=O;179.1064:c1([c][c][c]c(c1[O])C([C])([C])[C])[C]=O;219.1372:c1([c]c([c]c(c1[O])C([C])([C])[C])[C]([C])[C])[C]=O 234.161979944 CNP0103077 C15H22O2 57.0694:[C4H9]+;79.0206:[C5H3O]+;91.0535:[C7H9-2H]+;95.0482:[C6H8O-H]+;95.0864:[C7H11]+;107.0502:[C7H8O-H]+;111.0452:[C6H4O2+2H]+H+;123.0439:[C7H4O2+2H]+H+;125.0601:[C7H8O2]+H+;125.0955:[C8H11O+H]+H+;135.0786:[C9H12O-H]+;141.0915:[C8H11O2+H]+H+;157.0608:[C11H11O-2H]+;159.0807:[C11H11O]+;161.0962:[C11H11O+H]+H+;179.1064:[C11H13O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA RRIQVLZDOZPJTH 237.7981707985633 57.0694_99.9;79.0206_12.4;91.0535_48.6;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;157.0608_11.1;159.0807_11.9;161.0962_26.2;179.1064_999.0;219.1372_35.1 17 35 957 957_CNP0103077 0.8262085564548886 0.7266359610286725 InChI=1S/C15H22O2/c1-10-5-4-6-11(2)9-14-13(8-7-10)12(3)15(16)17-14/h9,12-14H,1,4-8H2,2-3H3 1060.0;348.0;1244.0;1880.0;1504.0;796.0;1868.0;796.0;1044.0;796.0;1404.0;1504.0;1060.0;1256.0;796.0;696.0;696.0 2 57.0694:[C]([C])[C][C];91.0535:[C]([C][C][C]=[C])[C]=[C];93.037:[C]([C])([C][C][C])[C]=O;95.0482:C([C])([C])=[C][C]([C])[O];95.0864:[C]([C][C])C(=[C])[C][C];107.0502:[C]([C][C]=[C])[C][C]([C])[O];111.0452:[C]1([C])[C]([C])[C]OC1=O;123.0439:[C]=[C][C]1[C][C]([C])C(=O)O1;125.0601:[C]([C])[C]1[C]([C])C(=O)O[C]1;125.0955:[C]([C])C([C])=[C][C]([C][C])[O];135.0786:[C]([C][C]=[C])[C][C]([C]=[C][C])[O];141.0915:[C]([C])[C]1[C]([C])C(=O)O[C]1[C];161.0962:[C]1[C][C][C]=[C][C]([C][C][C]C1=[C])[O];179.1064:[C]([C])C([C])=[C][C]1[C]([C])[C]([C])C(=O)O1;180.1092:[C]([C])C([C])=[C][C]1[C]([C])[C]([C])C(=O)O1;181.1119:[C]([C])C([C])=[C][C]1[C]([C])[C]([C])C(=O)O1;219.1372:[C]1[C][C][C]=[C][C]2[C]([C][C]C1=[C])[C]([C])C(=O)O2 234.161979944 CNP0075362 C15H22O2 57.0694:[C4H7+H]+H+;91.0535:[C7H9-2H]+;93.037:[C6H7O-2H]+;95.0482:[C6H8O-H]+;95.0864:[C7H12-H]+;107.0502:[C7H9O-2H]+;111.0452:[C6H8O2-H]+;123.0439:[C7H7O2]+;125.0601:[C7H10O2-H]+;125.0955:[C8H12O]+H+;135.0786:[C9H12O-H]+;141.0915:[C8H11O2+H]+H+;161.0962:[C11H15O-2H]+;179.1064:[C11H16O2-H]+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA UZVSMYIAXFVOFU 237.64501506723155 57.0694_99.9;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 17 35 957 957_CNP0075362 0.7808168450267932 0.7265765705946678 InChI=1S/C15H22O2/c1-10-5-4-6-11(2)9-14-13(8-7-10)12(3)15(16)17-14/h5,9,12-14H,4,6-8H2,1-3H3 1060.0;348.0;1244.0;1880.0;1504.0;796.0;1880.0;796.0;1044.0;796.0;1404.0;1516.0;1060.0;1256.0;796.0;696.0;696.0 2 57.0694:[C]([C])[C][C];91.0535:[C]([C][C]C([C])=[C])=[C];93.037:[C]([C])([C][C][C])[C]=O;95.0482:C([C])([C])=[C][C]([C])[O];95.0864:[C]([C][C])=C([C])[C][C];107.0502:[C]([C])([C]([C])[C][C])[C]=O;111.0452:[C]1([C])[C]([C])[C]OC1=O;123.0439:[C]=[C][C]1[C][C]([C])C(=O)O1;125.0601:[C]([C])[C]1[C]([C])C(=O)O[C]1;125.0955:[C]([C])C([C])=[C][C]([C][C])[O];135.0786:C([C])([C])=[C][C][C][C]([C])[C]=O;141.0915:[C]([C])[C]1[C]([C])C(=O)O[C]1[C];161.0962:[C]=1[C][C]C([C])=[C][C]([C][C][C][C]1)[O];179.1064:[C]([C])C([C])=[C][C]1[C]([C])[C]([C])C(=O)O1;180.1092:[C]([C])C([C])=[C][C]1[C]([C])[C]([C])C(=O)O1;181.1119:[C]([C])C([C])=[C][C]1[C]([C])[C]([C])C(=O)O1;219.1372:[C]=1[C][C]C([C])=[C][C]2[C]([C][C][C]1)[C]([C])C(=O)O2 234.161979944 CNP0323063 C15H22O2 57.0694:[C4H7+H]+H+;91.0535:[C7H9-2H]+;93.037:[C6H7O-2H]+;95.0482:[C6H8O-H]+;95.0864:[C7H12-H]+;107.0502:[C7H9O-2H]+;111.0452:[C6H8O2-H]+;123.0439:[C7H7O2]+;125.0601:[C7H10O2-H]+;125.0955:[C8H12O]+H+;135.0786:[C9H12O-H]+;141.0915:[C8H11O2+H]+H+;161.0962:[C11H15O-2H]+;179.1064:[C11H16O2-H]+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA OVDMFKGCVWVONO 237.62559153008112 57.0694_99.9;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 17 35 957 957_CNP0323063 0.7819991964833384 0.7263488393671956 InChI=1S/C15H22O2/c1-9(2)11-5-6-15(4)12(7-11)10(3)13(16)8-14(15)17/h7,9,14,17H,5-6,8H2,1-4H3 1060.0;1420.0;348.0;1408.0;1756.0;1656.0;796.0;1492.0;1392.0;1244.0;1044.0;1144.0;1392.0;1056.0;1592.0;2120.0;1244.0;1044.0;896.0;960.0;1060.0 2 57.0694:[C]([C])([C])[C];79.0206:[C]([C])C([C][C])=O;91.0535:[C]1[C][C]=[C][C][C]1[C];93.037:C([C])(=[C][C])C([C])=O;95.0482:C([C])(=[C][C])C([C])=O;95.0864:[C][C]C(=[C])[C]([C])[C];107.0502:C([C])(=[C][C]([C])[C])[C]=O;111.0452:C([C])(=[C])C([C][C][O])=O;117.0714:[C]1[C][C]=[C]C(=[C][C])[C]1[C];123.0439:[C]1=[C]C([C][C]([C]1[C])[O])=O;125.0601:[C]1=[C]C([C][C]([C]1[C])[O])=O;125.0955:[C]([C])=[C]C([C])([C])[C]([C])[O];135.0786:C1([C])=[C]C([C])([C])[C][C]C1=O;141.0915:C([C])(=[C]C([C])([C])[C][O])[C]=O;157.121:[C]([C])[C]([C])[C]([C]C([C][C])=O)[O];159.0807:[C]1[C][C]=[C]C(=C([C])C([C])=O)[C]1[C];161.0962:[C]1[C][C]=[C]C(=C([C])C([C])=O)[C]1[C];179.1064:[C]1[C][C]=[C]C2=[C]C([C][C](C12[C])[O])=O;180.1092:[C]([C])C1([C])C([C])=C([C])C([C][C]1[O])=O;181.1119:[C]([C])C1([C])C([C])=C([C])C([C][C]1[O])=O;219.1372:[C]1[C]C(=[C]C2=C([C])C([C][C](C12[C])[O])=O)[C][C] 234.161979944 CNP0103296 C15H22O2 57.0694:[C4H7+H]+H+;79.0206:[C5H4O-H]+;91.0535:[C7H8-H]+;93.037:[C6H6O-H]+;95.0482:[C6H6O]+H+;95.0864:[C7H12-H]+;107.0502:[C7H8O-H]+;111.0452:[C6H7O2]+;117.0714:[C9H11-2H]+;123.0439:[C7H7O2]+;125.0601:[C7H7O2+H]+H+;125.0955:[C8H12O]+H+;135.0786:[C9H10O]+H+;141.0915:[C8H10O2+2H]+H+;157.121:[C9H14O2+2H]+H+;159.0807:[C11H13O-2H]+;161.0962:[C11H13O]+;179.1064:[C11H12O2+2H]+H+;180.1092:[C11H15O2]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA VYOQFQGGSXEVCX 237.5511124320369 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;117.0714_12.4;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;157.121_10.8;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 21 35 957 957_CNP0103296 0.7649397797727003 0.7256102285036078 InChI=1S/C15H22O2/c1-9-5-4-6-11-7-13-12(8-15(9,11)3)10(2)14(16)17-13/h9,11,13H,4-8H2,1-3H3 696.0;1516.0;348.0;1516.0;1416.0;1044.0;1504.0;696.0;796.0;696.0;1504.0;1504.0;1756.0;1516.0;696.0;796.0;1392.0 2 57.0694:[C]([C])[C][C];79.0206:C([C])(=[C][C])[C]=O;93.037:C([C])(=[C][C][C])[C]=O;95.0482:C([C])(=[C][C][C])[C]=O;95.0864:[C]1[C][C][C][C]([C])[C]1;107.0502:C([C])(=[C][C][C][C])[C]=O;111.0452:C1([C])=[C][C]([C])OC1=O;123.0439:C1([C])=C([C])[C]([C])OC1=O;125.0601:C1([C])=C([C])[C]([C])OC1=O;125.0955:[C]([C][C][C][C][C][O])[C][C];135.0786:[C]([C])[C]([C])[C][C]=C([C])[C]=O;141.0915:[C]([C])[C][C][C]OC([C][C])=O;161.0962:C([C])(=C1[C][C]([C])[C]([C])[C][C]1)[C]=O;179.1064:C1([C])=C2[C][C]([C])[C]([C])[C][C]2OC1=O;180.1092:C1([C])=C2[C][C]([C])[C]([C])[C][C]2OC1=O;181.1119:[C]([C])[C]([C][C]O[C]=O)[C]([C])[C]([C])[C];219.1372:[C]1[C][C][C]2[C][C]3C([C]C2([C])[C]1)=C([C])C(=O)O3 234.161979944 CNP0256309 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H4O-H]+;93.037:[C6H6O-H]+;95.0482:[C6H6O]+H+;95.0864:[C7H11]+;107.0502:[C7H8O-H]+;111.0452:[C6H6O2]+H+;123.0439:[C7H8O2-H]+;125.0601:[C7H8O2]+H+;125.0955:[C8H14O-H]+;135.0786:[C9H12O-H]+;141.0915:[C8H11O2+H]+H+;161.0962:[C11H14O-H]+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H17O2]+;219.1372:[C14H19O2]+ UHFFFAOYSA AEQDXSFIHGWHDV 237.30955104611587 57.0694_99.9;79.0206_12.4;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 17 35 957 957_CNP0256309 0.7767299103391012 0.7254574373445049 InChI=1S/C15H22O2/c1-10-4-6-13(2)12(8-10)17-11-5-7-14(13,3)15(11)9-16-15/h8,11-12H,4-7,9H2,1-3H3 1060.0;348.0;1256.0;1256.0;1056.0;1156.0;1256.0;1056.0;1492.0;808.0;708.0;1504.0;1492.0;1868.0;796.0;696.0;696.0 2 57.0694:[C][C][C][C];91.0535:[C]1[C][C]=[C][C][C]1[C];93.037:[C]1[C][C]C2([C]O2)[C]1;95.0482:[C]1[C][C]C2([C]O2)[C]1;95.0864:[C]1[C][C]=[C][C][C]1[C];107.0502:[C]1[C][C]=[C][C]([C]1[C])[O];111.0452:[C]1[C][C](C2([C]O2)[C]1)[O];123.0439:[C]([C])=[C][C]O[C][C]1[C]O1;125.0601:[C]1[C][C](C2([C]O2)[C]1[C])[O];125.0955:[C]1[C]C([C])=[C][C]([C]1[C])[O];135.0786:[C]1[C][C]2[C]C1([C])[C]([C])[C]O2;141.0915:[C]1[C][C](C2([C]O2)[C]1[C])O[C];161.0962:[C]1[C][C]2[C]C1([C])C([C])([C])[C]([C])O2;179.1064:[C]1[C][C]2C3([C]O3)C1([C])C([C])([C])[C]O2;180.1092:[C]1[C][C]2C3([C]O3)C1([C])C([C])([C])[C]O2;181.1119:[C]1[C][C]2C3([C]O3)C1([C])C([C])([C])[C]O2;219.1372:[C]1[C][C]=[C][C]2C1([C])C3([C])[C][C][C](C43[C]O4)O2 234.161979944 CNP0286065 C15H22O2 57.0694:[C4H7+H]+H+;91.0535:[C7H9-2H]+;93.037:[C6H7O-2H]+;95.0482:[C6H7O]+;95.0864:[C7H9+H]+H+;107.0502:[C7H9O-2H]+;111.0452:[C6H7O2]+;123.0439:[C7H8O2-H]+;125.0601:[C7H10O2-H]+;125.0955:[C8H12O]+H+;135.0786:[C9H12O-H]+;141.0915:[C8H11O2+H]+H+;161.0962:[C11H15O-2H]+;179.1064:[C11H16O2-H]+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA LZAJKCZTKKKZNT 237.25958096583557 57.0694_99.9;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 17 35 957 957_CNP0286065 0.7590353010310924 0.7249002749530385 InChI=1S/C15H22O2/c1-10-5-7-14(3)11(2)12(6-8-16)13(17)9-15(10,14)4/h6,8,10-11H,5,7,9H2,1-4H3 696.0;1244.0;348.0;1244.0;1044.0;1044.0;1539.0;696.0;796.0;696.0;1392.0;1244.0;1244.0;696.0;796.0;1144.0 2 57.0694:[C][C][C][C];79.0206:[C]([C])C(=[C])[C]=O;93.037:[C]([C])C(=[C])C([C])=O;95.0482:[C]([C])C(=[C])C([C])=O;95.0864:[C]1[C][C][C]([C])[C]1[C];107.0502:[C][C]=C([C][C])C([C])=O;111.0452:[C]([C]=C([C][C])[C]=O)=O;123.0439:[C]([C]=C([C][C])C([C])=O)=O;125.0601:[C]([C]=C([C][C])C([C])=O)=O;125.0955:[C]([C])[C]([C])[C]([C])[C][C]=O;135.0786:[C]1[C][C]C([C])([C][C]=O)[C]1[C];161.0962:[C]1([C])C(=[C])C([C][C]([C])C1([C])[C])=O;179.1064:[C]([C]=C1[C]([C])[C]([C])[C]([C])[C]C1=O)=O;180.1092:[C]([C]=C1[C]([C])[C]([C])[C]([C])[C]C1=O)=O;181.1119:[C]([C])[C]([C])[C]([C])C(=[C][C]=O)C([C])=O;219.1372:[C]1[C][C]C2([C])[C]C(C(=[C][C]=O)[C]([C])C12[C])=O 234.161979944 CNP0203061 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H5O-2H]+;93.037:[C6H7O-2H]+;95.0482:[C6H7O]+;95.0864:[C7H11]+;107.0502:[C7H8O-H]+;111.0452:[C6H6O2]+H+;123.0439:[C7H8O2-H]+;125.0601:[C7H8O2]+H+;125.0955:[C8H12O]+H+;135.0786:[C9H13O-2H]+;161.0962:[C11H15O-2H]+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA UTBNMEBYMCRASO 237.07736198409472 57.0694_99.9;79.0206_12.4;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 16 35 957 957_CNP0203061 0.7459986983448164 0.7248454695803765 InChI=1S/C15H22O2/c1-10-4-5-11(8-16)14(9-17)13-7-15(2,3)6-12(10)13/h7-12,14H,4-6H2,1-3H3 696.0;348.0;1492.0;1392.0;696.0;796.0;1244.0;1044.0;1044.0;796.0;696.0;1244.0;696.0;796.0;1060.0 2 57.0694:[C][C][C][C];93.037:[C]([C])C(=[C])[C][C]=O;95.0482:[C]([C])C(=[C])[C][C]=O;95.0864:[C]1[C]C([C])([C])[C]=[C]1;111.0452:[C]([C])[C]([C]=O)[C][C]=O;123.0439:[C]([C][C])[C]([C]=O)[C][C]=O;125.0601:[C]([C][C])[C]([C]=O)[C][C]=O;125.0955:[C]([C][C]([C])[C][C])[C][C]=O;135.0786:[C]1[C]C([C])([C])[C]=C1[C][C]=O;141.0915:[C]([C][C][C])[C]([C]=O)[C][C]=O;161.0962:[C]1[C][C]([C])[C]([C])C(=[C])[C]([C]=O)[C]1;179.1064:[C]([C]=O)[C]([C]=O)C1=[C]C([C])([C])[C][C]1;180.1092:[C]([C]=O)[C]([C]=O)C1=[C]C([C])([C])[C][C]1;181.1119:[C]1[C][C]([C])[C]([C])[C][C]([C]=O)[C]1[C]=O;219.1372:[C]1[C][C][C]2[C]C([C])([C])[C]=C2[C]([C]=O)[C]1[C]=O 234.161979944 CNP0183711 C15H22O2 57.0694:[C4H8]+H+;93.037:[C6H6O-H]+;95.0482:[C6H6O]+H+;95.0864:[C7H10]+H+;111.0452:[C6H8O2-H]+;123.0439:[C7H9O2-2H]+;125.0601:[C7H9O2]+;125.0955:[C8H13O]+;135.0786:[C9H12O-H]+;141.0915:[C8H12O2]+H+;161.0962:[C11H15O-2H]+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA PIDWXMMRRLYHKF 237.05943798320496 57.0694_99.9;93.037_70.2;95.0482_32.4;95.0864_12.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 15 35 957 957_CNP0183711 0.74318360274872 0.7246094378414147 InChI=1S/C15H22O2/c1-10(2)11-4-5-15(3)8-13(17)6-12(9-16)14(15)7-11/h7,9-10,13,17H,4-6,8H2,1-3H3 1060.0;1520.0;348.0;1408.0;1492.0;1392.0;796.0;1244.0;1392.0;1044.0;1144.0;1144.0;1044.0;1656.0;2120.0;1244.0;796.0;896.0;960.0;1060.0 2 57.0694:[C]([C])([C])[C];79.0206:[C]([C][C][C])[C]=O;91.0535:[C]1[C][C]=[C][C][C]1[C];93.037:[C]([C]=O)=[C][C]([C])[C];95.0482:[C]([C]=O)=[C][C]([C])[C];95.0864:[C][C]C(=[C])[C]([C])[C];107.0502:[C]=1[C][C]([C][C]([C])[C]1)[O];111.0452:C([C][C]([C])[O])([C]=O)=[C];123.0439:C=1([C][C]([C][C][C]1)[O])[C]=O;125.0601:C=1([C][C]([C][C][C]1)[O])[C]=O;125.0955:[C]=1[C][C]([C]C([C])([C])[C]1)[O];135.0786:[C]([C])([C])C([C])=[C][C]=[C][C]=O;141.0915:[C]([C][C]([C][C]([C])[C])[O])[C]=O;157.121:[C]([C])[C]([C])[C][C]([C][C][C]=O)[O];159.0807:[C]1[C]C(=[C]C(=[C][C]=O)[C]1[C])[C][C];161.0962:[C]1[C][C]=[C]C2=[C][C][C]([C]C12[C])[O];179.1064:[C]1[C][C]=[C]C2=C([C][C]([C][C]12)[O])[C]=O;180.1092:[C]([C])C1([C])[C][C]([C]C([C]=O)=C1[C])[O];181.1119:[C]([C])C1([C])[C][C]([C]C([C]=O)=C1[C])[O];219.1372:[C]1[C]C(=[C]C2=C([C][C]([C]C12[C])[O])[C]=O)[C][C] 234.161979944 CNP0147126 C15H22O2 57.0694:[C4H7+H]+H+;79.0206:[C5H5O-2H]+;91.0535:[C7H8-H]+;93.037:[C6H6O-H]+;95.0482:[C6H6O]+H+;95.0864:[C7H12-H]+;107.0502:[C7H9O-2H]+;111.0452:[C6H7O2]+;123.0439:[C7H7O2]+;125.0601:[C7H7O2+H]+H+;125.0955:[C8H11O+H]+H+;135.0786:[C9H11O]+;141.0915:[C8H12O2]+H+;157.121:[C9H14O2+2H]+H+;159.0807:[C11H13O-2H]+;161.0962:[C11H14O-H]+;179.1064:[C11H12O2+2H]+H+;180.1092:[C11H15O2]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA HKIJSJGUDJGJKU 236.9822442174539 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;157.121_10.8;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 20 35 957 957_CNP0147126 0.762911135349705 0.7238514963723036 InChI=1S/C15H22O2/c1-10-6-5-7-11(2)13-12(9-8-10)15(3,4)14(16)17-13/h6,12-13H,2,5,7-9H2,1,3-4H3 1060.0;348.0;1244.0;1504.0;696.0;1868.0;796.0;1044.0;796.0;1404.0;1504.0;696.0;1868.0;1880.0;796.0;696.0;696.0 2 57.0694:[C][C][C][C];91.0535:[C]([C][C][C]=[C])=[C][C];95.0482:[C]([C])C(=[C])[C]([C])[O];95.0864:[C]([C][C][C]=[C])=[C][C];107.0502:[C][C][C]C(=[C])[C]([C])[O];111.0452:[C]1[C]C([C])([C])C(=O)O1;123.0439:[C](=[C])[C]1[C][C]([C])C(=O)O1;125.0601:[C]1([C])[C]OC(C1([C])[C])=O;125.0955:[C]([C])C(=[C])[C]([C][C][C])[O];135.0786:[C]([C]C([C])=[C])[C][C]([C]=[C])[O];141.0915:[C]([C])[C]1[C]OC(C1([C])[C])=O;157.121:[C]([C][C][C])[C]C([C])([C])C(=O)[O];161.0962:[C][C][C]C(=[C])[C][C]C([C])([C])[C]=O;179.1064:[C]([C])C(=[C])[C]1[C]([C])C([C])([C])C(=O)O1;180.1092:[C]([C])C(=[C])[C]1[C]([C])C([C])([C])C(=O)O1;181.1119:[C]([C])C(=[C])[C]1[C]([C])C([C])([C])C(=O)O1;219.1372:[C]=1[C][C]C(=[C])[C]2[C]([C][C][C]1)C([C])([C])C(=O)O2 234.161979944 CNP0202490 C15H22O2 57.0694:[C4H7+H]+H+;91.0535:[C7H9-2H]+;95.0482:[C6H8O-H]+;95.0864:[C7H10]+H+;107.0502:[C7H9O-2H]+;111.0452:[C6H8O2-H]+;123.0439:[C7H7O2]+;125.0601:[C7H10O2-H]+;125.0955:[C8H12O]+H+;135.0786:[C9H12O-H]+;141.0915:[C8H12O2]+H+;157.121:[C9H14O2+2H]+H+;161.0962:[C11H15O-2H]+;179.1064:[C11H16O2-H]+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA BNBYFIXJHNFSPY 236.73436079094145 57.0694_99.9;91.0535_48.6;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;157.121_10.8;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 17 35 957 957_CNP0202490 0.7702414876332817 0.7235751960734327 InChI=1S/C15H22O2/c1-9(2)11-6-7-15(5)13(11)8-12(10(3)4)14(16)17-15/h11,13H,1,6-8H2,2-5H3 1504.0;1256.0;348.0;808.0;1044.0;1604.0;808.0;1244.0;1044.0;1056.0;1256.0;1144.0;1604.0;696.0;696.0;696.0 2 57.0694:[C]([C])[C][C];79.0206:[C]([C])=C([C])[C]=O;95.0482:C([C])([C])=C([C])[C]=O;95.0864:C(=[C])([C])[C]([C])[C][C];107.0502:C([C])([C])=C([C][C])[C]=O;111.0452:C([C])([C])=C([C])C(=O)[O];123.0439:[C]1[C][C][C]C1([C])O[C]=O;125.0601:[C]1[C][C][C]C1([C])O[C]=O;125.0955:[C]([C][C]C(=[C])[C])[C]([C])[O];135.0786:[C]1[C][C]([C]=[C])[C]([C])C1([C])[O];141.0915:[C]1[C][C][C]([C])C1([C])O[C]=O;161.0962:C(=[C])([C])[C][C][C]C(=C([C])[C])[C]=O;179.1064:[C]1[C][C][C]2[C]C(=[C][C])C(=O)OC12[C];180.1092:[C]([C])C1([C])[C][C]C(=C([C])[C])C(=O)O1;181.1119:[C]([C])C1([C])[C][C]C(=C([C])[C])C(=O)O1;219.1372:[C]1[C][C]([C]=[C])[C]2[C]C(=C([C])[C])C(=O)OC12[C] 234.161979944 CNP0277725 C15H22O2 57.0694:[C4H7+H]+H+;79.0206:[C5H5O-2H]+;95.0482:[C6H8O-H]+;95.0864:[C7H11]+;107.0502:[C7H9O-2H]+;111.0452:[C6H8O2-H]+;123.0439:[C7H9O2-2H]+;125.0601:[C7H9O2]+;125.0955:[C8H13O]+;135.0786:[C9H13O-2H]+;141.0915:[C8H11O2+H]+H+;161.0962:[C11H15O-2H]+;179.1064:[C11H14O2]+H+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA ZZEKLJSJUUZCFB 236.6439972633845 57.0694_99.9;79.0206_12.4;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 16 35 957 957_CNP0277725 0.773911533941202 0.7222502223787256 InChI=1S/C15H22O2/c1-9-5-4-8-15(9)10(2)6-7-12-11(3)14(16)17-13(12)15/h9,11-13H,2,4-8H2,1,3H3 696.0;348.0;1244.0;1516.0;1144.0;796.0;1492.0;796.0;1504.0;1516.0;1492.0;1256.0;696.0;696.0;696.0 2 57.0694:[C]([C])[C][C];91.0535:[C]1[C][C][C]([C]1)[C]=[C];95.0482:[C]([C])([C]([C])[C])[C]=O;95.0864:[C]1[C][C][C]([C]1)[C]=[C];111.0452:[C]1([C])[C]([C])[C]OC1=O;123.0439:[C]([C][C]=[C])[C][C]O[C]=O;125.0601:[C]([C])[C]1[C]([C])C(=O)O[C]1;125.0955:[C]([C][C]=[C])[C][C]([C])[C]=O;135.0786:[C]([C][C]=[C])[C]([C]([C])[C]=O)[C];141.0915:[C]([C])[C]([C]([C])[C])[C]O[C]=O;161.0962:[C]1[C][C]C2([C]1)C(=[C])[C][C][C][C]2[O];179.1064:[C]1[C]C(=[C])[C]([C])[C]2[C]1[C]([C])C(=O)O2;180.1092:[C]1[C][C][C]([C]1[C])[C]2[C][C]([C])C(=O)O2;181.1119:[C]1[C][C][C]([C]1[C])[C]2[C][C]([C])C(=O)O2;219.1372:[C]1[C][C]C2([C]1)C(=[C])[C][C][C]3[C]([C])C(=O)O[C]32 234.161979944 CNP0313137 C15H22O2 57.0694:[C4H8]+H+;91.0535:[C7H9-2H]+;95.0482:[C6H8O-H]+;95.0864:[C7H9+H]+H+;111.0452:[C6H8O2-H]+;123.0439:[C7H8O2-H]+;125.0601:[C7H10O2-H]+;125.0955:[C8H11O+H]+H+;135.0786:[C9H12O-H]+;141.0915:[C8H11O2+H]+H+;161.0962:[C11H15O-2H]+;179.1064:[C11H14O2]+H+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA FWJPCLZINCBAEK 236.2106669432107 57.0694_99.9;91.0535_48.6;95.0482_32.4;95.0864_12.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 15 35 957 957_CNP0313137 0.7585784719390488 0.7222007363466473 InChI=1S/C15H22O2/c1-9(2)14-12(16)7-11(4)15(14)6-5-10(3)13(17)8-15/h5,9,11,14H,6-8H2,1-4H3 696.0;1244.0;348.0;1539.0;1044.0;796.0;1492.0;796.0;796.0;796.0;1592.0;1244.0;696.0;696.0;696.0 2 57.0694:[C]([C])([C])[C];79.0206:[C][C]=[C]C([C])=O;91.0535:[C]1[C]=C([C])[C][C][C]1;93.037:[C]1[C]=[C]C([C][C]1)=O;95.0482:[C][C]=C([C])C([C])=O;95.0864:[C]([C])([C])[C][C]([C])[C];107.0502:[C]1[C]=C([C])C([C][C]1)=O;125.0955:[C]([C])([C])[C]C([C][C][C])=O;135.0786:[C]1[C]=C([C])C([C][C]1[C][C])=O;141.0915:[C]([C])([C][C]=O)[C]([C])[C][C]=O;161.0962:[C]1[C]=C([C])C([C]C1([C]([C])[C])[C])=O;179.1064:[C]1[C]=C([C])C([C][C]1[C]([C])[C][C]=O)=O;180.1092:[C]([C])([C])[C]1C([C][C]([C])[C]1[C][C]=O)=O;181.1119:[C]([C])([C])[C]1C([C][C]([C])[C]1[C][C]=O)=O;219.1372:[C]1[C]=C([C])C([C]C12[C]([C])[C]C([C]2[C][C])=O)=O 234.161979944 CNP0161955 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H5O-2H]+;91.0535:[C7H8-H]+;93.037:[C6H5O]+;95.0482:[C6H8O-H]+;95.0864:[C7H12-H]+;107.0502:[C7H8O-H]+;125.0955:[C8H14O-H]+;135.0786:[C9H12O-H]+;141.0915:[C8H10O2+2H]+H+;161.0962:[C11H15O-2H]+;179.1064:[C11H14O2]+H+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA SXHQJMKFQDMBIW 236.19448262331792 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 15 35 957 957_CNP0161955 0.7454237103892672 0.7218934573845973 InChI=1S/C15H22O2/c1-10-7-11-8-12(2,3)9-15(11,17)13(4,16)14(10)5-6-14/h7-8,16-17H,5-6,9H2,1-4H3 696.0;348.0;1156.0;1244.0;1044.0;1256.0;1244.0;696.0;1044.0;1144.0;1156.0;1056.0;696.0;796.0;1060.0 2 57.0694:[C]([C])([C])[C];91.0535:[C]1=[C]C([C])([C])[C][C]1;93.037:[C]1=[C][C]([C])[C][C]1[O];95.0482:[C]1=[C][C]([C])[C][C]1[O];95.0864:[C]1=[C]C([C])([C])[C][C]1;107.0502:[C]1[C]C1([C]=[C])[C]([C])[O];125.0955:[C]1[C]C1(C([C])=[C])[C]([C])[O];135.0786:[C]=[C]C1=[C]C([C])([C])[C][C]1[O];141.0915:[C]1=[C][C]([C])[C]C1([C]([C])[O])[O];159.0807:[C]1[C]C12C([C])=[C]C(=[C])[C]([C]2[C])[O];161.0962:[C]1[C]C12C([C])=[C]C(=[C])[C]([C]2[C])[O];179.1064:[C]1[C]C12C([C])=[C]C(=[C])[C](C2([C])[O])[O];180.1092:[C]1[C]C12C([C])=[C]C(=[C])[C](C2([C])[O])[O];181.1119:[C]1[C]C12C([C])=[C][C]C([C])(C2([C])[O])[O];219.1372:[C]1[C]C12[C]=[C]C3=[C]C([C])([C])[C]C3(C2([C])[O])[O] 234.161979944 CNP0269591 C15H22O2 57.0694:[C4H8]+H+;91.0535:[C7H8-H]+;93.037:[C6H7O-2H]+;95.0482:[C6H7O]+;95.0864:[C7H8+2H]+H+;107.0502:[C7H9O-2H]+;125.0955:[C8H12O]+H+;135.0786:[C9H11O]+;141.0915:[C8H11O2+H]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H12O]+H+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA QBVVHCHYSZWSDG 236.09398757836743 57.0694_99.9;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 15 35 957 957_CNP0269591 0.7480875278653023 0.7218498347102321 InChI=1S/C15H22O2/c1-9(2)13-8-15(4)10(3)5-12(16)6-11(15)7-14(13)17/h6,10,13-14,17H,1,5,7-8H2,2-4H3 1508.0;348.0;1592.0;1244.0;1056.0;1044.0;1044.0;1144.0;796.0;1492.0;1256.0;1056.0;696.0;696.0;696.0 2 57.0694:[C]([C])[C][C];93.037:[C]([C])[C]C([C]=[C])=O;95.0482:[C](=[C])[C]([C])[C]([C])[O];95.0864:C(=[C])([C])[C]([C])[C][C];107.0502:[C]1[C]C([C]=[C][C]1[C])=O;111.0452:[C](=[C]C([C])=O)[C][C][O];125.0955:C1(=[C])[C][C]([C][C][C]1[C])[O];135.0786:[C]1([C])[C]C([C]=[C]C1([C])[C])=O;141.0915:[C]([C])[C]C([C]=[C][C][C][O])=O;159.0807:[C]1([C])[C]C([C]=C([C][C])C1([C])[C])=O;161.0962:[C]1([C])[C]C([C]=C([C][C])C1([C])[C])=O;179.1064:[C]1[C]C([C]=C2[C][C]([C][C]C12[C])[O])=O;180.1092:[C]1([C])[C]C([C]=C([C][C][O])C1([C])[C])=O;181.1119:[C]1([C])[C]C([C]=C([C][C][O])C1([C])[C])=O;219.1372:[C](=[C])[C]1[C]C2([C])[C]([C])[C]C([C]=C2[C][C]1[O])=O 234.161979944 CNP0315946 C15H22O2 57.0694:[C4H6+2H]+H+;93.037:[C6H7O-2H]+;95.0482:[C6H9O-2H]+;95.0864:[C7H10]+H+;107.0502:[C7H7O]+;111.0452:[C6H7O2]+;125.0955:[C8H11O+H]+H+;135.0786:[C9H12O-H]+;141.0915:[C8H11O2+H]+H+;159.0807:[C11H13O-2H]+;161.0962:[C11H13O]+;179.1064:[C11H14O2]+H+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA ZXYZUHNCINYSJG 236.07972085931863 57.0694_99.9;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;125.0955_19.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 15 35 957 957_CNP0315946 0.758774944972801 0.721795594115426 InChI=1S/C15H22O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17/h2-4,7,10-14H2,1H3,(H,16,17) 348.0;348.0;696.0;908.0;348.0;1397.0;796.0;1191.0;708.0;448.0;908.0;708.0;808.0;448.0 2 57.0694:[C]([C])[C][C];91.0535:[C]([C])C#C[C]C#[C];95.0482:[C]([C])[C][C][C][C]=O;95.0864:[C]([C])[C][C]C#C[C];107.0502:[C]([C])[C][C][C][C][C]=O;117.0714:[C]([C])[C]C#C[C]C#C[C];125.0955:C(#[C])[C][C][C][C][C][C][O];135.0786:C([C])#C[C][C][C][C][C][C]=O;141.0915:C(#[C])[C][C][C][C][C]C(=O)[O];157.0608:C(#[C])[C]C#C[C][C][C][C][C][C]=O;159.0807:C(#[C])[C]C#C[C][C][C][C][C][C]=O;161.0962:C(#[C])[C]C#C[C][C][C][C][C][C]=O;179.1064:C(#[C])[C]C#C[C][C][C][C][C]C(=O)[O];219.1372:[C]([C])[C]C#C[C]C#C[C][C][C][C][C]C(=O)[O] 234.161979944 CNP0165671 C15H22O2 57.0694:[C4H9]+;91.0535:[C7H6]+H+;95.0482:[C6H9O-2H]+;95.0864:[C7H11]+;107.0502:[C7H9O-2H]+;117.0714:[C9H10-H]+;125.0955:[C8H11O+H]+H+;135.0786:[C9H11O]+;141.0915:[C8H11O2+H]+H+;157.0608:[C11H11O-2H]+;159.0807:[C11H11O]+;161.0962:[C11H11O+H]+H+;179.1064:[C11H13O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA OCIQDJYHPBDJQX 236.06198156803487 57.0694_99.9;91.0535_48.6;95.0482_32.4;95.0864_12.4;107.0502_15.4;117.0714_12.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;157.0608_11.1;159.0807_11.9;161.0962_26.2;179.1064_999.0;219.1372_35.1 14 35 957 957_CNP0165671 0.7530362769722487 0.7215248719207334 InChI=1S/C15H22O2/c1-10(2)12-5-6-14(4)9-13(16)7-11(3)15(14,17)8-12/h7,12,17H,1,5-6,8-9H2,2-4H3 1144.0;348.0;1408.0;796.0;1592.0;1044.0;1044.0;1144.0;1044.0;1056.0;1392.0;1156.0;696.0;696.0;696.0 2 57.0694:[C][C][C][C];95.0482:C([C])([C][C]([C])[C])=O;95.0864:[C][C][C]([C])C(=[C])[C];107.0502:[C]([C])=[C]C([C][C][C])=O;111.0452:C([C])(=[C]C([C])=O)[C][O];123.0439:[C]1=[C]C([C][C]([C])[C]1[O])=O;125.0601:[C]1=[C]C([C][C]([C])[C]1[O])=O;125.0955:[C]1[C][C][C][C](C1([C])[C])[O];135.0786:C1([C])=[C]C([C]C([C])([C])[C]1)=O;141.0915:[C]([C])C([C])([C][C]=O)[C]([C])[O];161.0962:[C]([C])C1([C])[C]C([C]=C([C])[C]1[C])=O;179.1064:[C]1[C][C][C]C2([C]=[C]C([C]C12[C])=O)[O];180.1092:[C]([C])C1([C])[C]C([C]=C([C])C1([C])[O])=O;181.1119:[C]([C])C1([C])[C]C([C]=C([C])C1([C])[O])=O;219.1372:[C]1[C][C]([C]C2(C([C])=[C]C([C]C12[C])=O)[O])[C]=[C] 234.161979944 CNP0191787 C15H22O2 57.0694:[C4H7+H]+H+;95.0482:[C6H8O-H]+;95.0864:[C7H12-H]+;107.0502:[C7H9O-2H]+;111.0452:[C6H7O2]+;123.0439:[C7H7O2]+;125.0601:[C7H7O2+H]+H+;125.0955:[C8H13O]+;135.0786:[C9H10O]+H+;141.0915:[C8H12O2]+H+;161.0962:[C11H14O-H]+;179.1064:[C11H14O2]+H+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA WDFLKCAWQQMJCA 235.9734423496542 57.0694_99.9;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 15 35 957 957_CNP0191787 0.7590760018697994 0.7213667142999752 InChI=1S/C15H22O2/c1-9(2)12-8-15(4)10(3)13(16)6-5-11(15)7-14(12)17/h7,10,13,16H,5-6,8H2,1-4H3 1256.0;1244.0;348.0;1903.0;1408.0;796.0;1392.0;1308.0;1044.0;960.0;1044.0;1492.0;1244.0;796.0;796.0;696.0;696.0 2 57.0694:[C]([C])[C][C];79.0206:[C]([C])=C([C])[C]=O;91.0535:C([C])([C])=C([C])[C][C];93.037:[C]([C])=C([C])C([C])=O;95.0482:C([C])([C])=C([C])[C]=O;95.0864:[C]([C])[C]([C])C([C])=[C];107.0502:[C]1=[C]C([C][C][C]1[C])=O;111.0452:[C]([C][C]=[C][C]=O)[C][O];125.0955:[C]1[C][C][C]([C])[C]([C])[C]1[O];135.0786:[C][C][C]=[C]C([C]=C([C])[C])=O;141.0915:[C]([C][C]=[C][C]=O)[C]([C][C])[O];159.0807:[C]([C])=C1[C]C([C])([C][C])[C]=[C]C1=O;161.0962:C([C])([C])=C1[C][C]([C])C([C])=[C]C1=O;179.1064:[C]1[C]C(=[C][C]=O)C([C])([C])[C]([C])[C]1[O];180.1092:[C]1[C]C(=[C][C]=O)C([C])([C])[C]([C])[C]1[O];181.1119:[C]1[C]C(=[C][C]=O)C([C])([C])[C]([C])[C]1[O];219.1372:[C]1[C]C2=[C]C(C([C]C2([C])[C]([C])[C]1[O])=[C][C])=O 234.161979944 CNP0295018 C15H22O2 57.0694:[C4H6+2H]+H+;79.0206:[C5H5O-2H]+;91.0535:[C7H9-2H]+;93.037:[C6H6O-H]+;95.0482:[C6H8O-H]+;95.0864:[C7H10]+H+;107.0502:[C7H6O]+H+;111.0452:[C6H7O2]+;125.0955:[C8H13O]+;135.0786:[C9H11O]+;141.0915:[C8H11O2+H]+H+;159.0807:[C11H13O-2H]+;161.0962:[C11H14O-H]+;179.1064:[C11H16O2-H]+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA TVDMUSYVWJLIDK 235.92171717751316 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;125.0955_19.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 17 35 957 957_CNP0295018 0.758892720844375 0.7213408656825925 InChI=1S/C15H22O2/c1-10(2)12-9-14-15(4,17-14)7-5-6-11(3)8-13(12)16/h6,14H,5,7-9H2,1-4H3 1616.0;1244.0;348.0;1244.0;796.0;1404.0;1244.0;1308.0;1408.0;1308.0;696.0;796.0;1504.0;1244.0;796.0;696.0;696.0 2 57.0694:[C]([C])([C])[C];79.0206:[C]([C])=[C]C([C])=O;93.037:[C]([C])=C([C])C([C])=O;95.0482:[C]([C])=C([C])[C][C]=O;95.0864:[C]([C][C][C][C])=[C][C];107.0502:[C]([C])=[C][C][C]1[C]([C])O1;111.0452:[C]([C][C]1[C]([C])O1)[C]=O;123.0439:[C]([C][C]1C([C])([C])O1)[C]=O;125.0601:[C]([C][C]1C([C])([C])O1)[C]=O;125.0955:[C]([C][C]C1([C])[C]O1)=[C][C];135.0786:C([C])([C])=[C]C([C]C([C])=[C])=O;141.0915:C([C])([C])=C([C][C][O])C([C])=O;161.0962:[C]([C][C])=C([C])[C]C(C([C])=[C][C])=O;179.1064:[C]([C])C1([C])[C]([C]C(=C([C])[C])[C]=O)O1;180.1092:[C]([C])C1([C])[C]([C]C(=C([C])[C])[C]=O)O1;181.1119:[C]([C])C1([C])[C]([C]C(=C([C])[C])[C]=O)O1;219.1372:[C]=1[C][C]C2([C])[C]([C]C(=[C][C])C([C]C1[C])=O)O2 234.161979944 CNP0277011 C15H22O2 57.0694:[C4H6+2H]+H+;79.0206:[C5H5O-2H]+;93.037:[C6H7O-2H]+;95.0482:[C6H8O-H]+;95.0864:[C7H11]+;107.0502:[C7H9O-2H]+;111.0452:[C6H6O2]+H+;123.0439:[C7H8O2-H]+;125.0601:[C7H8O2]+H+;125.0955:[C8H12O]+H+;135.0786:[C9H12O-H]+;141.0915:[C8H11O2+H]+H+;161.0962:[C11H15O-2H]+;179.1064:[C11H16O2-H]+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA DWGVRYKQVZGSIB 235.9132634325888 57.0694_99.9;79.0206_12.4;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 17 35 957 957_CNP0277011 0.7677339851018089 0.7209633630114667 InChI=1S/C15H22O2/c1-10-5-4-7-15(3)8-6-12(11(2)9-16)14(17)13(10)15/h9,12-14,17H,1-2,4-8H2,3H3 1492.0;1056.0;348.0;1244.0;1056.0;796.0;1044.0;1056.0;796.0;796.0;1044.0;1244.0;1492.0;1156.0;796.0;696.0;696.0 2 57.0694:[C]([C])([C])[C];79.0206:C(=[C])([C]=O)[C][C];91.0535:[C]1[C][C][C][C]C1=[C];93.037:C(=[C])([C]=O)[C]([C])[C];95.0482:[C][C][C]C(=[C])[C]=O;95.0864:[C]([C][C][C][C])[C]=[C];107.0502:[C][C][C](C(=[C])[C]=O)[C];111.0452:C(=[C])([C]=O)[C]([C])[C][O];125.0601:[C][C][C](C(=[C])[C]=O)[C][O];125.0955:[C]1[C][C][C]([C]C1([C])[C])[O];135.0786:[C]1[C][C]([C]=[C])[C]([C][C]1[C])[O];141.0915:[C][C][C](C(=[C])[C]=O)[C]([C])[O];161.0962:[C]1[C][C](C(=[C])[C]=O)[C][C]C1([C])[C];179.1064:[C]1[C][C](C(=[C])[C]=O)[C]([C]C1([C])[C])[O];180.1092:[C]1[C][C](C(=[C])[C]=O)[C]([C]C1([C])[C])[O];181.1119:[C]1[C][C](C(=[C])[C]=O)[C]([C]C1([C])[C])[O];219.1372:[C]1[C][C][C]2[C][C][C](C(=[C])[C]=O)[C]([C]2C1=[C])[O] 234.161979944 CNP0323396 C15H22O2 57.0694:[C4H7+H]+H+;79.0206:[C5H3O]+;91.0535:[C7H9-2H]+;93.037:[C6H5O]+;95.0482:[C6H8O-H]+;95.0864:[C7H11]+;107.0502:[C7H7O]+;111.0452:[C6H8O2-H]+;125.0601:[C7H10O2-H]+;125.0955:[C8H13O]+;135.0786:[C9H13O-2H]+;141.0915:[C8H11O2+H]+H+;161.0962:[C11H14O-H]+;179.1064:[C11H16O2-H]+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA SLEKMNBPZCOUBJ 235.7898018468993 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 17 35 957 957_CNP0323396 0.7468047016609678 0.7209334942377218 InChI=1S/C15H22O2/c1-9-4-5-13-11(3)15(17)7-12(6-14(9)13)10(2)8-16/h4,12-17H,2-3,5-8H2,1H3 1856.0;348.0;1044.0;1256.0;1056.0;696.0;1244.0;1156.0;1408.0;1144.0;796.0;696.0;796.0;796.0;696.0;696.0 2 57.0694:[C]([C])[C][C];91.0535:[C]1[C]=[C][C][C]1[C]=[C];93.037:C(=[C])([C])[C][C][C][O];95.0482:C(=[C])([C])[C][C][C][O];95.0864:[C]1[C]=C([C])[C]([C])[C]1;107.0502:[C](=[C])[C][C][C]([C]=[C])[O];117.0714:[C]1[C]=C([C])[C][C]1C(=[C])[C];125.0601:[C]([C][O])[C][C][C]([C]=[C])[O];125.0955:[C](=[C])[C]([C])[C][C]([C]=[C])[O];135.0786:[C]1[C]=C([C])[C][C]1C(=[C])[C][O];141.0915:C(=[C])([C][O])[C][C][C]([C]=[C])[O];161.0962:[C]1[C]=[C][C]2[C][C][C][C](C(=[C])[C]12)[O];179.1064:C(=[C])([C][O])[C]1[C][C][C]C(=[C])[C]([C]1)[O];180.1092:C(=[C])([C][O])[C]1[C][C][C]C(=[C])[C]([C]1)[O];181.1119:C(=[C])([C][O])[C]1[C][C][C]C(=[C])[C]([C]1)[O];219.1372:[C]1[C]=[C][C]2[C][C]([C][C](C(=[C])[C]12)[O])C(=[C])[C][O] 234.161979944 CNP0263143 C15H22O2 57.0694:[C4H6+2H]+H+;91.0535:[C7H7]+;93.037:[C6H7O-2H]+;95.0482:[C6H7O]+;95.0864:[C7H10]+H+;107.0502:[C7H9O-2H]+;117.0714:[C9H10-H]+;125.0601:[C7H10O2-H]+;125.0955:[C8H11O+H]+H+;135.0786:[C9H12O-H]+;141.0915:[C8H12O2]+H+;161.0962:[C11H14O-H]+;179.1064:[C11H16O2-H]+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA YTKQMOYTLFQVRL 235.7800333168962 57.0694_99.9;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;117.0714_12.4;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 16 35 957 957_CNP0263143 0.7455836206325502 0.7208701932927213 InChI=1S/C15H22O2/c1-9(2)13-8-14-11(4)5-6-12(14)10(3)7-15(13,16)17-14/h7,11-12,16H,5-6,8H2,1-4H3 696.0;348.0;1504.0;1404.0;1504.0;1592.0;1392.0;1404.0;1504.0;1504.0;1156.0;1056.0;696.0;696.0;696.0 2 57.0694:[C][C][C][C];95.0482:C([C])(=[C][C][O])[C][C];95.0864:[C]([C])([C])[C]([C])[C][C];111.0452:C([C])(=[C][C]([O])[O])[C][C];123.0439:C([C])([C])=C1[C][C]O[C]1[O];125.0601:C([C])([C])=C1[C][C]O[C]1[O];125.0955:C([C])([C])=[C][C][C]([C][C])[O];135.0786:C([C])([C])=[C][C]([C]=C([C])[C])[O];141.0915:C([C])([C])=[C]C([C]=[C][C])([O])[O];159.0807:C([C])([C])=C1[C][C]2[C]C([C])=[C][C]1O2;161.0962:C([C])([C])=C1[C][C]2[C]C([C])=[C][C]1O2;179.1064:C([C])([C])=C1[C][C]2[C]C([C])=[C]C1([O])O2;180.1092:[C]1[C][C]([C])C2([C])[C]1C([C])=[C][C]([O])O2;181.1119:[C]1[C][C]([C])C2([C])[C]1C([C])=[C][C]([O])O2;219.1372:[C]1[C][C]([C])C23[C]C(=[C][C])C([C]=C([C])[C]12)([O])O3 234.161979944 CNP0265951 C15H22O2 57.0694:[C4H8]+H+;95.0482:[C6H8O-H]+;95.0864:[C7H11]+;111.0452:[C6H8O2-H]+;123.0439:[C7H9O2-2H]+;125.0601:[C7H9O2]+;125.0955:[C8H12O]+H+;135.0786:[C9H12O-H]+;141.0915:[C8H11O2+H]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H12O]+H+;179.1064:[C11H14O2]+H+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA ISFMXVMWEWLJGJ 235.75933085399151 57.0694_99.9;95.0482_32.4;95.0864_12.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 15 35 957 957_CNP0265951 0.7586700430448036 0.720599131780878 InChI=1S/C15H22O2/c1-9(2)13-8-14-11(4)5-6-12(14)10(3)7-15(13,16)17-14/h11,16H,5-8H2,1-4H3 696.0;348.0;1504.0;1392.0;1504.0;1592.0;1392.0;1404.0;1504.0;1592.0;1156.0;1056.0;696.0;696.0;696.0 2 57.0694:[C][C][C][C];95.0482:C([C])([C][C][O])=[C][C];95.0864:[C]([C][C][C])[C]=[C][C];111.0452:C([C])([C][C]([O])[O])=[C][C];123.0439:C([C])([C])=C1[C][C]O[C]1[O];125.0601:C([C])([C])=C1[C][C]O[C]1[O];125.0955:C([C])([C])=[C][C][C]([C][C])[O];135.0786:C([C])([C])=[C][C]([C]C([C])=[C])[O];141.0915:C=1([C])[C][C]([O])O[C]([C][C])[C]1;159.0807:C([C])([C])=C1[C][C]2[C]=C([C])[C][C]1O2;161.0962:C([C])([C])=C1[C][C]2[C]=C([C])[C][C]1O2;179.1064:C([C])([C])=C1[C][C]2[C]=C([C])[C]C1([O])O2;180.1092:[C]1[C][C]([C])C2([C])C1=C([C])[C][C]([O])O2;181.1119:[C]1[C][C]([C])C2([C])C1=C([C])[C][C]([O])O2;219.1372:[C]1[C][C]([C])C23[C]C(=[C][C])C([C]C([C])=C12)([O])O3 234.161979944 CNP0322890 C15H22O2 57.0694:[C4H8]+H+;95.0482:[C6H8O-H]+;95.0864:[C7H11]+;111.0452:[C6H8O2-H]+;123.0439:[C7H9O2-2H]+;125.0601:[C7H9O2]+;125.0955:[C8H12O]+H+;135.0786:[C9H12O-H]+;141.0915:[C8H10O2+2H]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H12O]+H+;179.1064:[C11H14O2]+H+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA JWRBAZYQWTVQSD 235.67068066253256 57.0694_99.9;95.0482_32.4;95.0864_12.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 15 35 957 957_CNP0322890 0.7584588091637982 0.720497680343047 InChI=1S/C15H22O2/c1-10-4-5-14(17)15(3)7-6-12(8-13(10)15)11(2)9-16/h8-10,14,17H,4-7H2,1-3H3 696.0;1244.0;348.0;1408.0;1392.0;796.0;1508.0;1044.0;1244.0;960.0;1044.0;1156.0;1044.0;696.0;796.0;1044.0 2 57.0694:[C][C][C][C];79.0206:[C][C][C]=[C][C]=O;91.0535:[C]1[C][C][C]=[C][C]1[C];93.037:C([C])([C]=O)=[C][C]=[C];95.0482:[C][C][C]=C([C])[C]=O;95.0864:[C]1[C][C][C]=[C][C]1[C];107.0502:C([C])([C]=O)=C([C])[C]=[C];117.0714:[C]1[C]C([C]=[C][C]1[C])=[C][C];125.0955:[C]1[C][C]([C])[C][C]([C])[C]1[O];135.0786:[C]([C])([C])[C]=[C][C]=C([C])[C]=O;159.0807:[C]1[C]C([C]=[C]C1([C])[C])=C([C])[C]=O;161.0962:[C]1[C]C([C]=C([C])[C]1[C])=C([C])[C]=O;179.1064:[C]1[C]C([C]=[C]C1([C])[C][O])=C([C])[C]=O;180.1092:[C]1[C]C([C]=[C]C1([C])[C][O])=C([C])[C]=O;181.1119:[C]([C])[C]([C]([C])[C][C][C]=C([C])[C]=O)[O];219.1372:[C]1[C][C]C2=[C]C([C][C]C2([C])[C]1[O])=C([C])[C]=O 234.161979944 CNP0176516 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H5O-2H]+;91.0535:[C7H8-H]+;93.037:[C6H5O]+;95.0482:[C6H8O-H]+;95.0864:[C7H8+2H]+H+;107.0502:[C7H7O]+;117.0714:[C9H11-2H]+;125.0955:[C8H13O]+;135.0786:[C9H11O]+;159.0807:[C11H12O-H]+;161.0962:[C11H13O]+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H17O2]+;219.1372:[C14H19O2]+ UHFFFAOYSA QATFWOVEOOADOD 235.63750114794067 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;117.0714_12.4;125.0955_19.4;135.0786_10.8;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 16 35 957 957_CNP0176516 0.756337001889395 0.7204891359737677 InChI=1S/C15H22O2/c1-14(2)7-4-8-15(3)11(14)6-5-10-9-17-13(16)12(10)15/h5,11-12H,4,6-9H2,1-3H3 696.0;1516.0;348.0;1492.0;1516.0;1416.0;1392.0;696.0;1392.0;1492.0;1404.0;1416.0;1392.0;1516.0;696.0;796.0;1392.0 2 57.0694:[C]([C])([C])[C];79.0206:C(=[C])([C])[C][C]=O;91.0535:[C]1[C]=[C][C][C]([C])[C]1;93.037:[C][C]=C([C])[C][C]=O;95.0482:[C][C]=C([C])[C][C]=O;95.0864:[C]([C]=[C])[C][C]([C])[C];111.0452:[C][C]=C1[C]OC([C]1)=O;123.0439:[C](=[C])[C](C(=O)O[C])[C][C];125.0601:[C](=[C])[C](C(=O)O[C])[C][C];125.0955:[C]([C]=[C][C][O])[C][C]([C])[C];135.0786:[C]1[C]=C([C])[C]([C]=O)[C]([C])[C]1;141.0915:[C][C][C][C]([C])[C]C(=O)O[C];161.0962:[C]1[C]=C([C])[C]([C]=O)C([C])([C][C])[C]1;179.1064:[C]1[C]=C2[C]OC([C]2C([C])([C][C])[C]1)=O;180.1092:[C]1[C]=C2[C]OC([C]2C([C])([C][C])[C]1)=O;181.1119:[C]([C]=[C][C]O[C]=O)[C]C([C])([C])[C][C];219.1372:[C]1[C]=C2[C]OC([C]2C3([C])[C][C][C][C]([C])[C]13)=O 234.161979944 CNP0326589 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H4O-H]+;91.0535:[C7H8-H]+;93.037:[C6H6O-H]+;95.0482:[C6H6O]+H+;95.0864:[C7H10]+H+;111.0452:[C6H6O2]+H+;123.0439:[C7H7O2]+;125.0601:[C7H7O2+H]+H+;125.0955:[C8H12O]+H+;135.0786:[C9H10O]+H+;141.0915:[C8H12O2]+H+;161.0962:[C11H14O-H]+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA BQNSBENKJCLJGN 235.634706726972 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 17 35 957 957_CNP0326589 0.7795137066548363 0.7204114232928421 InChI=1S/C15H22O2/c1-9-5-6-13-15(9,4)14(3)7-11(16)10(2)12(8-14)17-13/h10,12-13H,1,5-8H2,2-4H3 1492.0;348.0;1256.0;1056.0;708.0;1256.0;1492.0;1256.0;1056.0;708.0;1492.0;708.0;1244.0;796.0;696.0;696.0 2 57.0694:[C]([C])([C])[C];93.037:[C]1[C]C(=[C])[C][C]1[O];95.0482:[C]1[C]C(=[C])[C][C]1[O];95.0864:[C]1[C]C(=[C])[C]([C])[C]1;107.0502:C1([C][C]([C])[C][C][C]1)=O;111.0452:[C]([C])([C]=O)[C]O[C][C];123.0439:C1([C][C]([C])[C][C]([C]1)[O])=O;125.0601:C1([C][C]([C])[C][C]([C]1)[O])=O;125.0955:[C]1([C])C([C][C]([C])[C][C]1)=O;135.0786:C(=[C])([C])[C]([C])[C]([C])[C][C]=O;141.0915:[C]1([C])C([C][C]([C])[C][C]1[O])=O;161.0962:[C]1[C]C(=[C])C2([C])[C]1O[C][C][C]2[C];179.1064:[C]1([C])C([C]C2([C])[C][C]1O[C][C]2[C])=O;180.1092:[C]1([C])C([C]C2([C])[C][C]1O[C][C]2[C])=O;181.1119:[C]1([C])C([C]C2([C])[C][C]1O[C][C]2[C])=O;219.1372:[C]1[C]C(=[C])C2([C])[C]1O[C]3[C]C2([C])[C]C([C]3)=O 234.161979944 CNP0293552 C15H22O2 57.0694:[C4H7+H]+H+;93.037:[C6H7O-2H]+;95.0482:[C6H7O]+;95.0864:[C7H10]+H+;107.0502:[C7H9O-2H]+;111.0452:[C6H8O2-H]+;123.0439:[C7H9O2-2H]+;125.0601:[C7H9O2]+;125.0955:[C8H12O]+H+;135.0786:[C9H12O-H]+;141.0915:[C8H12O2]+H+;161.0962:[C11H15O-2H]+;179.1064:[C11H16O2-H]+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA SSHRPUYFLCGLMC 235.6092909311403 57.0694_99.9;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 16 35 957 957_CNP0293552 0.7535438527477581 0.7203464916988841 InChI=1S/C15H22O2/c1-10(2)12-7-9-15(3)8-6-11(14(16)17)4-5-13(12)15/h6,12-13H,1,4-5,7-9H2,2-3H3,(H,16,17) 1492.0;1156.0;348.0;1156.0;1056.0;1044.0;796.0;1492.0;1044.0;1056.0;1144.0;1156.0;696.0;696.0;696.0 2 57.0694:[C]([C])([C])[C];79.0206:[C][C]=C([C])[C]=O;93.037:[C][C]C(=[C][C])[C]=O;95.0482:[C][C]C(=[C][C])[C]=O;95.0864:[C]1[C][C][C]([C])[C]1[C];111.0452:[C][C]C(=[C][C])C(=O)[O];123.0439:[C]([C]=[C]C(=O)[O])[C]([C])[C];125.0601:[C]([C]=[C]C(=O)[O])[C]([C])[C];135.0786:[C]1[C]C(=[C][C][C]([C])[C]1)[C]=O;141.0915:[C]([C]=C([C])C(=O)[O])[C]([C])[C];161.0962:[C]1[C]C(=[C][C]C([C])([C][C])[C]1)[C]=O;179.1064:[C]1[C]C(=[C][C][C]2[C][C][C][C]12)C(=O)[O];180.1092:[C]1[C]C(=[C][C]C([C])([C][C])[C]1)C(=O)[O];181.1119:[C]1[C]C(=[C][C]C([C])([C][C])[C]1)C(=O)[O];219.1372:[C]1[C]C(=[C][C]C2([C])[C][C][C]([C]=[C])[C]12)C(=O)[O] 234.161979944 CNP0103566 C15H22O2 57.0694:[C4H7+H]+H+;79.0206:[C5H4O-H]+;93.037:[C6H6O-H]+;95.0482:[C6H6O]+H+;95.0864:[C7H11]+;111.0452:[C6H8O2-H]+;123.0439:[C7H8O2-H]+;125.0601:[C7H9O2]+;135.0786:[C9H10O]+H+;141.0915:[C8H11O2+H]+H+;161.0962:[C11H14O-H]+;179.1064:[C11H14O2]+H+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA XGIXSMYBMGPSNO 235.58805516735748 57.0694_99.9;79.0206_12.4;93.037_70.2;95.0482_32.4;95.0864_12.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;135.0786_10.8;141.0915_11.3;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 15 35 957 957_CNP0103566 0.757296060732468 0.7198270121023242 InChI=1S/C15H22O2/c1-8-5-6-9(2)15(4)14(17-15)13-10(3)12(16)7-11(8)13/h8-9,11,14H,5-7H2,1-4H3 696.0;1044.0;348.0;796.0;696.0;1516.0;1044.0;1404.0;1392.0;1492.0;1044.0;796.0;1244.0;696.0;796.0;1492.0 2 57.0694:[C]([C])[C][C];79.0206:[C]1[C]C([C]=[C]1)=O;93.037:C=1([C])C([C][C][C]1)=O;95.0482:C=1([C])C([C][C][C]1)=O;95.0864:[C]([C])[C]([C])[C]([C])[C];107.0502:C=1([C])C([C][C]([C])[C]1)=O;111.0452:C([C])(C([C])=O)=[C][C][O];123.0439:C([C])([C]=O)=[C][C]1[C]([C])O1;125.0601:C([C])([C]=O)=[C][C]1[C]([C])O1;125.0955:[C]([C][C])[C]([C])C1([C])[C]O1;135.0786:[C]([C])([C])[C]1[C]C(C([C])=[C]1)=O;161.0962:[C]([C][C][C]1[C]C(C([C])=[C]1)=O)[C][C];179.1064:[C]([C])[C]1[C]C(C([C])=C1[C]2[C]([C])O2)=O;180.1092:[C]([C])[C]1[C]C(C([C])=C1[C]2[C]([C])O2)=O;181.1119:[C]([C])([C])C1([C])[C]([C]=C([C])C([C])=O)O1;219.1372:[C]1[C][C][C]2[C]C(C([C])=C2[C]3C([C])([C]1[C])O3)=O 234.161979944 CNP0164322 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H3O]+;93.037:[C6H6O-H]+;95.0482:[C6H6O]+H+;95.0864:[C7H12-H]+;107.0502:[C7H7O]+;111.0452:[C6H6O2]+H+;123.0439:[C7H7O2]+;125.0601:[C7H7O2+H]+H+;125.0955:[C8H13O]+;135.0786:[C9H12O-H]+;161.0962:[C11H15O-2H]+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA DAHTUHNTQCWSPH 235.41816027751904 57.0694_99.9;79.0206_12.4;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 16 35 957 957_CNP0164322 0.764584672163652 0.7197759187825382 InChI=1S/C15H22O2/c1-9(2)12-8-15(4)10(3)13(16)6-5-11(15)7-14(12)17/h5-7,9-10,12-13,16H,8H2,1-4H3 696.0;1392.0;348.0;1856.0;1408.0;1703.0;1044.0;1144.0;1156.0;1044.0;796.0;1592.0;1156.0;1044.0;696.0;796.0;1144.0 2 57.0694:[C]([C])([C])[C];79.0206:[C]=[C][C]=[C][C]=O;91.0535:[C]([C])[C]([C])C([C])=[C];95.0482:[C]([C])[C]([C])C([C])=O;95.0864:[C]([C])([C])[C]([C])[C][C];107.0502:[C]1=[C]C([C][C][C]1[C])=O;111.0452:[C](=[C][C]=[C][C]=O)[C][O];117.0714:[C]1=[C]C(=[C])[C]([C])[C]([C])[C]1;125.0955:[C](=[C])[C]([C]([C])[C]([C])[C])[O];135.0786:[C]1=[C]C(=[C])[C]([C])[C]([C])[C]1[O];141.0915:[C]([C])([C][O])[C]([C])[C]=[C][C]=O;159.0807:[C]1=[C]C(=[C][C]=O)C([C])([C])[C]([C])[C]1;161.0962:[C]=[C]C1=[C]C([C]([C][C]1[C])[C][C])=O;179.1064:[C]1=[C]C(=[C][C]=O)C([C])([C])[C]([C])[C]1[O];180.1092:[C]1=[C]C(=[C][C]=O)C([C])([C])[C]([C])[C]1[O];181.1119:[C](=[C][C]=[C]C([C]([C])[C]([C])[C])=O)[C][O];219.1372:[C]1=[C]C2=[C]C([C]([C]C2([C])[C]([C])[C]1[O])[C][C])=O 234.161979944 CNP0122575 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H3O]+;91.0535:[C7H9-2H]+;95.0482:[C6H8O-H]+;95.0864:[C7H11]+;107.0502:[C7H7O]+;111.0452:[C6H5O2+H]+H+;117.0714:[C9H10-H]+;125.0955:[C8H13O]+;135.0786:[C9H12O-H]+;141.0915:[C8H10O2+2H]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H13O]+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA XCULNVLMRRXDLM 235.40145029700392 57.0694_99.9;79.0206_12.4;91.0535_48.6;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;117.0714_12.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 17 35 957 957_CNP0122575 0.7626036803906339 0.7193931136692042 InChI=1S/C15H22O2/c1-9-4-5-11-10(2)8-16-15(11)12(9)6-7-14(3)13(15)17-14/h9,11-13H,2,4-8H2,1,3H3 696.0;1592.0;348.0;1504.0;1392.0;1392.0;1504.0;1404.0;1492.0;1392.0;1392.0;1044.0;1492.0;1244.0;696.0;796.0;1144.0 2 57.0694:[C][C][C][C];79.0206:C1(=[C])[C]O[C][C]1;93.037:C1(=[C])[C]O[C]([C]1)[C];95.0482:C1(=[C])[C]O[C][C]1[C];95.0864:[C]([C][C][C])[C][C]=[C];107.0502:C1(=[C])[C]O[C]([C]1[C])[C];111.0452:C1(=[C])[C]O[C]([C]1)[C][O];123.0439:[C](=[C])[C]O[C][C]1[C]([C])O1;125.0601:[C](=[C])[C]O[C][C]1[C]([C])O1;125.0955:[C]([C][C][C][C])C1([C])[C]O1;135.0786:[C]1[C][C][C][C]2[C]1C(=[C])[C]O2;141.0915:[C]([C])[C]([C]1C([C])([C])O1)O[C];161.0962:[C]1[C][C][C]([C][C])[C]2[C]1C(=[C])[C]O2;179.1064:[C]1[C][C]C2([C]C(=[C])[C]O2)[C]3C1([C])O3;180.1092:[C]1[C][C]C2([C]C(=[C])[C]O2)[C]3C1([C])O3;181.1119:[C]([C])[C]1C(=[C])[C]O[C]1[C]2C([C])([C])O2;219.1372:[C]1[C][C][C]2[C][C]C3([C])[C](C42[C]1C(=[C])[C]O4)O3 234.161979944 CNP0129041 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H5O-2H]+;93.037:[C6H6O-H]+;95.0482:[C6H7O]+;95.0864:[C7H11]+;107.0502:[C7H8O-H]+;111.0452:[C6H6O2]+H+;123.0439:[C7H8O2-H]+;125.0601:[C7H8O2]+H+;125.0955:[C8H13O]+;135.0786:[C9H11O]+;141.0915:[C8H11O2+H]+H+;161.0962:[C11H15O-2H]+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA DMAQAYJMMDODRC 235.27625455690145 57.0694_99.9;79.0206_12.4;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 17 35 957 957_CNP0129041 0.7476643367704852 0.7192124324390292 InChI=1S/C15H22O2/c1-14(2)5-4-6-15(3)11-9(8-16)7-10(17)12(15)13(11)14/h7,11-13,16H,4-6,8H2,1-3H3 696.0;348.0;1492.0;1392.0;1492.0;1656.0;1392.0;1392.0;1392.0;1392.0;1244.0;1156.0;1044.0;696.0;796.0;1392.0 2 57.0694:[C]([C])([C])[C];93.037:[C]1([C]=O)[C][C][C]1[C];95.0482:[C]1([C]=O)[C][C][C]1[C];95.0864:[C]([C])C([C])([C])[C][C];107.0502:C([C])([C]1[C][C][C]1[C])=O;111.0452:[C](=[C]C([C][C])=O)[C][O];123.0439:C1(=[C]C([C][C][C]1)=O)[C][O];125.0601:[C](=[C]C([C][C][C])=O)[C][O];125.0955:[C]([C])[C]([C])[C]C(=[C])[C][O];135.0786:[C]1=[C]C([C]2[C][C]1C2([C])[C])=O;159.0807:[C]([C])C1([C])[C]2C(=[C]C([C]1[C]2)=O)[C];161.0962:[C][C][C]C1([C])[C]2[C]=[C]C([C]1[C]2)=O;179.1064:[C]([C])C1([C])[C]2C(=[C]C([C]1[C]2)=O)[C][O];180.1092:[C]([C])C1([C])[C]2C(=[C]C([C]1[C]2)=O)[C][O];181.1119:[C]([C])C([C])([C])[C][C]C([C]=[C][C][O])=O;219.1372:[C]1[C][C]C2([C])[C]3C(=[C]C([C]2[C]3[C]1[C])=O)[C][O] 234.161979944 CNP0215298 C15H22O2 57.0694:[C4H8]+H+;93.037:[C6H6O-H]+;95.0482:[C6H6O]+H+;95.0864:[C7H12-H]+;107.0502:[C7H7O]+;111.0452:[C6H6O2]+H+;123.0439:[C7H7O2]+;125.0601:[C7H8O2]+H+;125.0955:[C8H12O]+H+;135.0786:[C9H8O+2H]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H13O]+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA BFNGTZNOKUNUCP 235.21716307785252 57.0694_99.9;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 16 35 957 957_CNP0215298 0.7547037419905316 0.7188426536748452 InChI=1S/C15H22O2/c1-10-5-6-11-12(9-10)17-13(16)15(3)8-4-7-14(11,15)2/h9,11-12H,4-8H2,1-3H3 1060.0;348.0;1256.0;1056.0;708.0;1256.0;1392.0;1044.0;1056.0;708.0;1604.0;708.0;1880.0;796.0;696.0;696.0 2 57.0694:[C][C][C][C];93.037:[C]1[C][C]=[C][C]([C]1)[O];95.0482:[C]1[C][C]=[C][C]([C]1)[O];95.0864:[C]1[C]C([C])=[C][C][C]1;107.0502:[C]1[C][C]C([C])([C]=O)[C]1;111.0452:C([C])([C])=[C][C]O[C]=O;123.0439:[C]1[C][C]=[C][C]([C]1)O[C]=O;125.0601:[C]1[C][C]C([C])(C(=O)[O])[C]1;125.0955:[C]1[C][C]C([C])([C]=O)[C]1[C];135.0786:[C]1[C][C]C([C])([C]=O)C1([C])[C];141.0915:[C]1[C][C]C([C])(C(=O)[O])[C]1[C];161.0962:[C]1[C][C]C([C])([C]=O)C1([C])[C][C][C];179.1064:[C]1[C][C]C2([C])C(=O)O[C][C]([C])C12[C];180.1092:[C]1[C][C]C2([C])C(=O)O[C][C]([C])C12[C];181.1119:[C]1[C][C]C2([C])C(=O)O[C][C]([C])C12[C];219.1372:[C]1[C][C]=[C][C]2[C]1C3([C])[C][C][C]C3([C])C(=O)O2 234.161979944 CNP0219435 C15H22O2 57.0694:[C4H7+H]+H+;93.037:[C6H7O-2H]+;95.0482:[C6H7O]+;95.0864:[C7H10]+H+;107.0502:[C7H9O-2H]+;111.0452:[C6H7O2]+;123.0439:[C7H7O2]+;125.0601:[C7H9O2]+;125.0955:[C8H12O]+H+;135.0786:[C9H13O-2H]+;141.0915:[C8H12O2]+H+;161.0962:[C11H15O-2H]+;179.1064:[C11H16O2-H]+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA VCDRKAPIAYGOJF 235.09622758236503 57.0694_99.9;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 16 35 957 957_CNP0219435 0.7740531634408668 0.7186037330995906 InChI=1S/C15H22O2/c1-10(9-16)8-12-5-4-11(2)13-6-7-14(3)15(12,13)17-14/h8-9,11-13H,4-7H2,1-3H3 696.0;1244.0;348.0;1244.0;796.0;1439.0;1244.0;1404.0;1504.0;1404.0;696.0;1244.0;1160.0;696.0;796.0;1144.0 2 57.0694:[C][C][C][C];79.0206:[C](=[C][C][C])[C]=O;93.037:[C]([C])[C][C]=[C][C]=O;95.0482:C([C])(=[C][C][C])[C]=O;95.0864:[C]([C])[C][C]=C([C])[C];107.0502:[C]1[C][C]([C])[C]2C1([C])O2;111.0452:C([C])(=[C][C][C][O])[C]=O;123.0439:C([C])(=[C][C]([C])[C][O])[C]=O;125.0601:C([C])(=[C][C]([C])[C][O])[C]=O;125.0955:[C]1[C][C]([C][C])[C]2C1([C])O2;135.0786:[C][C][C][C]1[C][C]C2([C])[C]1O2;161.0962:[C]1[C][C][C]2[C][C]C3([C])C2([C]1[C])O3;179.1064:[C]1[C][C]C2([C][C]=C([C])[C]=O)C1([C])O2;180.1092:[C]1[C][C]C2([C][C]=C([C])[C]=O)C1([C])O2;181.1119:[C]([C])[C]([C]=C([C])[C]=O)[C]1C([C])([C])O1;219.1372:[C]1[C][C]([C])[C]2[C][C]C3([C])C2([C]1[C]=[C][C]=O)O3 234.161979944 CNP0202579 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H5O-2H]+;93.037:[C6H7O-2H]+;95.0482:[C6H8O-H]+;95.0864:[C7H10]+H+;107.0502:[C7H9O-2H]+;111.0452:[C6H6O2]+H+;123.0439:[C7H8O2-H]+;125.0601:[C7H8O2]+H+;125.0955:[C8H12O]+H+;135.0786:[C9H13O-2H]+;161.0962:[C11H15O-2H]+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA WZFLXDPAHIAFNU 235.01808902777728 57.0694_99.9;79.0206_12.4;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 16 35 957 957_CNP0202579 0.7579651479203147 0.718353782407936 InChI=1S/C15H22O2/c1-11(2)15-4-3-12(9-16)7-14(15)8-13-5-6-17-10-13/h5-7,10-12,15-16H,3-4,8-9H2,1-2H3 696.0;2284.0;348.0;2182.0;960.0;1060.0;1044.0;696.0;696.0;1144.0;796.0;696.0;696.0;796.0;1508.0 2 57.0694:[C]([C])([C])[C];79.0206:[c]([C][C])[c]o[c];91.0535:[c][c]c([C][C]=[C])[c];93.037:[c]1[c]c([C][C])[c]o1;95.0482:[c]1[c]c([C][C])[c]o1;95.0864:[C]([C])([C])[C]([C])[C]=[C];107.0502:[c]1[c]c([C][C]=[C])[c]o1;125.0955:[C]1[C][C]([C]=C([C])[C]1)[C][O];135.0786:[c]1[c]c([C]C(=[C])[C][C])[c]o1;159.0807:[C]1[C][C][C]=C([C]c2[c][c]o[c]2)[C]1;161.0962:[C]1[C][C][C]=C([C]c2[c][c]o[c]2)[C]1;179.1064:[C][C][C]([C]=[C][C]c1[c][c]o[c]1)[C][O];180.1092:[C][C][C]([C]=[C][C]c1[c][c]o[c]1)[C][O];181.1119:[C]([C][C][C][O])[C][C][C]c1[c][c]o[c]1;219.1372:[C]1[C][C]([C]=C([C]c2[c][c]o[c]2)[C]1[C][C])[C][O] 234.161979944 CNP0357825 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H4O-H]+;91.0535:[C7H6]+H+;93.037:[C6H5O]+;95.0482:[C6H5O+H]+H+;95.0864:[C7H11]+;107.0502:[C7H6O]+H+;125.0955:[C8H12O]+H+;135.0786:[C9H9O+H]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H12O]+H+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H14O2+2H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA AAPJMRBUVBWSLD 234.93634309299003 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;125.0955_19.4;135.0786_10.8;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 15 35 957 957_CNP0357825 0.760282344951654 0.7179272005905656 InChI=1S/C15H22O2/c1-11-5-4-6-14(3)7-8-15(17,9-13(11)14)12(2)10-16/h10,13,17H,1-2,4-9H2,3H3 1492.0;1156.0;348.0;1244.0;1156.0;1056.0;1044.0;1156.0;796.0;796.0;1044.0;1244.0;1492.0;1156.0;796.0;696.0;696.0 2 57.0694:[C]([C])([C])[C];79.0206:C(=[C])([C]=O)[C][C];91.0535:[C]1[C][C][C][C]C1=[C];93.037:C(=[C])([C]=O)[C]([C])[C];95.0482:C(=[C])([C]=O)[C]([C])[C];95.0864:[C]([C][C][C][C])[C]=[C];107.0502:[C]([C])[C]([C])C(=[C])[C]=O;111.0452:C(=[C])([C]=O)C([C])([C])[O];125.0601:[C]([C])C([C])(C(=[C])[C]=O)[O];125.0955:[C]1[C]C([C])([C])[C][C][C]1[O];135.0786:[C]1[C][C]([C])[C][C]C1([C]=[C])[O];141.0915:[C]([C])C([C][C])(C(=[C])[C]=O)[O];161.0962:[C]1[C]C([C])([C])[C][C][C]1C(=[C])[C]=O;179.1064:[C]1[C]C([C])([C])[C][C]C1(C(=[C])[C]=O)[O];180.1092:[C]1[C]C([C])([C])[C][C]C1(C(=[C])[C]=O)[O];181.1119:[C]1[C]C([C])([C])[C][C]C1(C(=[C])[C]=O)[O];219.1372:[C]1[C][C][C]2[C][C]C([C][C]2C1=[C])(C(=[C])[C]=O)[O] 234.161979944 CNP0242903 C15H22O2 57.0694:[C4H7+H]+H+;79.0206:[C5H4O-H]+;91.0535:[C7H9-2H]+;93.037:[C6H6O-H]+;95.0482:[C6H6O]+H+;95.0864:[C7H11]+;107.0502:[C7H8O-H]+;111.0452:[C6H8O2-H]+;125.0601:[C7H10O2-H]+;125.0955:[C8H13O]+;135.0786:[C9H13O-2H]+;141.0915:[C8H11O2+H]+H+;161.0962:[C11H14O-H]+;179.1064:[C11H16O2-H]+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA VRDBEJGMTYROKE 234.7968302587052 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 17 35 957 957_CNP0242903 0.7460601562034685 0.717856361300524 InChI=1S/C15H22O2/c1-10(2)11-6-7-15(3)13(8-11)12(9-16)4-5-14(15)17/h4,9-11,13H,5-8H2,1-3H3 696.0;1539.0;348.0;1592.0;1392.0;1044.0;1044.0;1492.0;1044.0;1144.0;1144.0;1044.0;796.0;696.0;796.0;1492.0 2 57.0694:[C]([C])([C])[C];79.0206:[C]([C]=[C][C])[C]=O;93.037:[C][C]=C([C]=O)[C][C];95.0482:[C][C]=C([C]=O)[C][C];95.0864:[C]1[C][C][C][C][C]1[C];107.0502:[C]1[C]=[C][C][C]([C])C1=O;111.0452:[C]([C]=C([C]=O)[C])[C]=O;123.0439:[C]([C]=[C][C]=O)C([C][C])=O;125.0601:[C]([C]=[C][C]=O)C([C][C])=O;125.0955:[C]1[C][C][C][C]C1([C])[C]=O;135.0786:[C]1[C]=[C][C]([C])C([C])([C])C1=O;161.0962:[C]1[C]=[C][C]2[C][C][C][C]C2([C])C1=O;179.1064:[C]1[C]=C([C]=O)[C]([C])C([C])([C][C])C1=O;180.1092:[C]1[C]=C([C]=O)[C]([C])C([C])([C][C])C1=O;181.1119:[C]([C]=C([C]=O)[C][C][C][C]([C])[C])[C]=O;219.1372:[C]1[C]=C([C]=O)[C]2[C][C]([C][C]C2([C])C1=O)[C][C] 234.161979944 CNP0177503 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H4O-H]+;93.037:[C6H7O-2H]+;95.0482:[C6H7O]+;95.0864:[C7H11]+;107.0502:[C7H7O]+;111.0452:[C6H5O2+H]+H+;123.0439:[C7H7O2]+;125.0601:[C7H7O2+H]+H+;125.0955:[C8H11O+H]+H+;135.0786:[C9H11O]+;161.0962:[C11H14O-H]+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA OTCJRUMMBHXDRS 234.77366239329228 57.0694_99.9;79.0206_12.4;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 16 35 957 957_CNP0177503 0.7414944521931687 0.7173501459488121 InChI=1S/C15H22O2/c1-9-3-5-11-10(7-16)4-6-12-14(13(9)11)15(12,2)8-17/h7,9,12-14,17H,3-6,8H2,1-2H3 696.0;1592.0;348.0;1244.0;1492.0;1044.0;1056.0;1044.0;1308.0;796.0;1508.0;1144.0;1044.0;696.0;796.0;1392.0 2 57.0694:[C][C][C][C];79.0206:[C][C]C([C]=O)=[C];91.0535:[C]1[C][C]([C])[C]C1=[C];93.037:[C]([C]C([C]=O)=[C])[C];95.0482:[C]([C])[C]=C([C])[C]=O;95.0864:[C]([C])[C]1[C]C1([C])[C];107.0502:[C]1[C][C][C]C1=[C][C]=O;125.0955:[C]([C][C])[C]1[C]C1([C])[C][O];135.0786:[C]1[C][C]([C])[C]C1=C([C])[C]=O;141.0915:[C]([C][C][C]=O)[C]1[C][C]1[C][O];159.0807:[C]1[C]C([C]=O)=C([C])[C][C]2[C]1[C]2[C];161.0962:[C]1[C][C][C]2C1=C([C][C][C][C]2)[C]=O;179.1064:[C]1[C]C([C]=O)=[C][C][C]2[C]1C2([C])[C][O];180.1092:[C]1[C]C([C]=O)=[C][C][C]2[C]1C2([C])[C][O];181.1119:[C]([C])[C]=C([C][C][C][C]([C])[C][O])[C]=O;219.1372:[C]1[C][C][C]2C1=C([C][C][C]3[C]2C3([C])[C][O])[C]=O 234.161979944 CNP0278288 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H5O-2H]+;91.0535:[C7H9-2H]+;93.037:[C6H6O-H]+;95.0482:[C6H7O]+;95.0864:[C7H10]+H+;107.0502:[C7H7O]+;125.0955:[C8H12O]+H+;135.0786:[C9H12O-H]+;141.0915:[C8H10O2+2H]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H13O]+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA BRFIUUVWEPSSOT 234.60810555143917 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 16 35 957 957_CNP0278288 0.7513197801289174 0.71718478752569 InChI=1S/C15H22O2/c1-9-5-4-6-15(3)8-13-11(7-12(9)15)10(2)14(16)17-13/h9,11-13H,2,4-8H2,1,3H3 696.0;1516.0;348.0;1504.0;1404.0;1044.0;1516.0;696.0;796.0;696.0;1504.0;1392.0;1516.0;696.0;796.0;1144.0 2 57.0694:[C]([C])[C][C];79.0206:C(=[C])([C][C])[C]=O;93.037:C(=[C])([C][C][C])[C]=O;95.0482:C(=[C])([C][C][C])[C]=O;95.0864:[C]1[C][C][C]([C])[C][C]1;107.0502:C(=[C])([C]([C])[C][C])[C]=O;111.0452:C1(=[C])[C][C]([C])OC1=O;123.0439:C1(=[C])[C]([C])[C]([C])OC1=O;125.0601:C1(=[C])[C]([C])[C]([C])OC1=O;135.0786:[C]([C])([C])[C][C][C]C(=[C])[C]=O;141.0915:[C][C][C][C]([C])[C][C]O[C]=O;161.0962:C(=[C])([C]1[C][C]C([C])([C])[C][C]1)[C]=O;179.1064:C1(=[C])[C]2[C][C]C([C])([C])[C][C]2OC1=O;180.1092:C1(=[C])[C]2[C][C]C([C])([C])[C][C]2OC1=O;181.1119:[C][C][C][C]([C])[C][C]1[C]C(=[C])C(=O)O1;219.1372:[C]1[C][C]C2([C])[C][C]3[C]([C][C]2[C]1)C(=[C])C(=O)O3 234.161979944 CNP0195986 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H4O-H]+;93.037:[C6H6O-H]+;95.0482:[C6H6O]+H+;95.0864:[C7H11]+;107.0502:[C7H8O-H]+;111.0452:[C6H6O2]+H+;123.0439:[C7H8O2-H]+;125.0601:[C7H8O2]+H+;135.0786:[C9H12O-H]+;141.0915:[C8H12O2]+H+;161.0962:[C11H14O-H]+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA JXQAFXNUAFUSQA 234.5540253695297 57.0694_99.9;79.0206_12.4;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;135.0786_10.8;141.0915_11.3;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 16 35 957 957_CNP0195986 0.7585624064354843 0.7171608324662587 InChI=1S/C15H22O2/c1-11(6-5-7-12(2)16)8-13-9-15(3,4)10-14(13)17/h6,9H,5,7-8,10H2,1-4H3 696.0;1244.0;348.0;1244.0;796.0;696.0;1044.0;796.0;348.0;960.0;796.0;696.0;796.0;1060.0 2 57.0694:[C]([C])([C])[C];79.0206:C([C])(=[C])C([C])=O;91.0535:[C]([C])=C([C])[C][C]=[C];93.037:[C]1=[C][C]([C])[C]C1=O;95.0482:[C]1=[C][C]([C])[C]C1=O;95.0864:[C]([C])=[C]C([C])([C])[C];107.0502:C1([C])=[C][C]([C])[C]C1=O;125.0955:[C]([C][C]C([C])=O)=C([C])[C];135.0786:[C][C]C1=[C]C([C])([C])[C]C1=O;161.0962:[C]([C])=[C][C]C1=[C]C([C])([C])[C]C1=O;179.1064:[C]([C][C]C([C])=O)=C([C])[C]C(=[C])[C]=O;180.1092:[C]([C][C]C([C])=O)=C([C])[C]C(=[C])[C]=O;181.1119:[C]([C][C]C([C])=O)=C([C])[C][C]C([C])=O;219.1372:[C]([C][C]C([C])=O)=[C][C]C1=[C]C([C])([C])[C]C1=O 234.161979944 CNP0124061 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H5O-2H]+;91.0535:[C7H9-2H]+;93.037:[C6H6O-H]+;95.0482:[C6H6O]+H+;95.0864:[C7H11]+;107.0502:[C7H8O-H]+;125.0955:[C8H13O]+;135.0786:[C9H11O]+;161.0962:[C11H14O-H]+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA WSAXCZSLPACXPU 234.5461909094083 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;125.0955_19.4;135.0786_10.8;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 14 35 957 957_CNP0124061 0.7409275976906127 0.7170615865039737 InChI=1S/C15H22O2/c1-14(2)7-4-8-15(3)11(14)6-5-10-9-17-13(16)12(10)15/h11H,4-9H2,1-3H3 696.0;1516.0;348.0;1492.0;1516.0;1416.0;1592.0;696.0;1392.0;1492.0;1668.0;1416.0;1756.0;1516.0;696.0;796.0;1492.0 2 57.0694:[C]([C])([C])[C];79.0206:C([C])([C])=[C][C]=O;91.0535:[C]1[C][C]=[C][C]([C])[C]1;93.037:[C][C]C([C])=[C][C]=O;95.0482:[C][C]C([C])=[C][C]=O;95.0864:[C]([C][C])C([C])([C])[C];111.0452:[C][C]C=1[C]OC([C]1)=O;123.0439:[C]([C])=C(C(=O)O[C])[C][C];125.0601:[C]([C])=C(C(=O)O[C])[C][C];125.0955:[C]([C][C][C][O])[C][C]([C])[C];135.0786:[C]1[C]C([C])=C([C]=O)[C]([C])[C]1;141.0915:[C][C][C][C]([C])[C]C(=O)O[C];161.0962:[C]1[C]C([C])=C([C]=O)C([C])([C][C])[C]1;179.1064:[C]1[C]C=2[C]OC(C2C([C])([C][C])[C]1)=O;180.1092:[C]1[C]C=2[C]OC(C2C([C])([C][C])[C]1)=O;181.1119:[C]([C]C=1[C]OC([C]1)=O)[C]C([C])([C])[C];219.1372:[C]1[C]C=2[C]OC(C2C3([C])[C][C][C][C]([C])[C]13)=O 234.161979944 CNP0247063 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H4O-H]+;91.0535:[C7H8-H]+;93.037:[C6H6O-H]+;95.0482:[C6H6O]+H+;95.0864:[C7H13-2H]+;111.0452:[C6H6O2]+H+;123.0439:[C7H7O2]+;125.0601:[C7H7O2+H]+H+;125.0955:[C8H13O]+;135.0786:[C9H10O]+H+;141.0915:[C8H11O2+H]+H+;161.0962:[C11H14O-H]+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA MEGPFBRAROUGQD 234.51373269172083 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 17 35 957 957_CNP0247063 0.7748802900350814 0.7169737962032293 InChI=1S/C15H22O2/c1-10-3-4-12-11(9-10)5-7-15(2)14(12)13(16)6-8-17-15/h5,7,10-12,14H,3-4,6,8-9H2,1-2H3 696.0;348.0;1504.0;1492.0;796.0;1504.0;796.0;1044.0;960.0;1392.0;1404.0;1492.0;1256.0;696.0;796.0;1392.0 2 57.0694:[C]([C])([C])[C];91.0535:[C]1=[C][C][C][C][C]1[C];95.0482:[C]([C])[C][C]C([C])=O;95.0864:[C]1[C][C]([C])[C][C][C]1;107.0502:[C]1=[C][C][C][C]C1([C])[O];111.0452:[C]1[C]C([C][C]([C])O1)=O;123.0439:[C](=[C])[C]1[C]C([C][C]O1)=O;125.0601:[C]1[C]C([C]C([C])([C])O1)=O;125.0955:[C]([C][C][C])[C][C]C([C])=O;135.0786:[C]1=[C][C][C]([C])[C]([C]=O)[C]1[C];141.0915:[C]([C])[C](C([C])=O)[C]([C])O[C];161.0962:[C]1[C][C][C][C]2[C]=[C]C([C])([C][C]12)[O];179.1064:[C]1=[C][C][C]([C])[C]2C([C][C]OC12[C])=O;180.1092:[C]1=[C][C][C]([C])[C]2C([C][C]OC12[C])=O;181.1119:[C]([C][C][C])[C][C](C([C])=O)[C]([C])O[C];219.1372:[C]1[C][C][C][C]2[C]=[C]C3([C])[C]([C]12)C([C][C]O3)=O 234.161979944 CNP0072686 C15H22O2 57.0694:[C4H8]+H+;91.0535:[C7H8-H]+;95.0482:[C6H8O-H]+;95.0864:[C7H12-H]+;107.0502:[C7H8O-H]+;111.0452:[C6H8O2-H]+;123.0439:[C7H7O2]+;125.0601:[C7H9O2]+;125.0955:[C8H12O]+H+;135.0786:[C9H10O]+H+;141.0915:[C8H11O2+H]+H+;161.0962:[C11H15O-2H]+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H17O2]+;219.1372:[C14H19O2]+ UHFFFAOYSA RMXWBAZVHFTPRY 234.4850210280239 57.0694_99.9;91.0535_48.6;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 16 35 957 957_CNP0072686 0.7666494955818943 0.7168251851307585 InChI=1S/C15H22O2/c1-9(2)11-8-15(4)10(3)5-6-13(16)12(15)7-14(11)17/h10,12H,5-8H2,1-4H3 696.0;1244.0;348.0;1244.0;796.0;1392.0;1244.0;1044.0;696.0;1044.0;1492.0;1244.0;696.0;696.0;696.0 2 57.0694:[C][C][C][C];79.0206:[C]([C])=[C]C([C])=O;93.037:[C]([C])=C([C])C([C])=O;95.0482:C([C])([C])=[C]C([C])=O;95.0864:C([C])([C])=[C][C][C][C];107.0502:[C]1[C][C][C]([C])[C]C1=O;111.0452:[C]([C])C([C][C][C]=O)=O;125.0955:[C]1[C][C]([C])[C]([C])[C]C1=O;135.0786:[C]([C])=C1[C][C]([C])[C][C]C1=O;141.0915:[C]([C][C][C])C([C][C][C]=O)=O;161.0962:[C]([C])=C1[C]C([C])([C][C])[C][C]C1=O;179.1064:C([C])([C])=C1[C][C]([C])[C]([C]C1=O)[C]=O;180.1092:[C]1[C][C]([C])C([C])([C])[C]([C][C]=O)C1=O;181.1119:[C]1[C][C]([C])C([C])([C])[C]([C][C]=O)C1=O;219.1372:[C]1[C][C]([C])C2([C])[C]C(=[C][C])C([C][C]2C1=O)=O 234.161979944 CNP0429100 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H5O-2H]+;93.037:[C6H7O-2H]+;95.0482:[C6H8O-H]+;95.0864:[C7H11]+;107.0502:[C7H9O-2H]+;111.0452:[C6H7O2]+;125.0955:[C8H12O]+H+;135.0786:[C9H11O]+;141.0915:[C8H11O2+H]+H+;161.0962:[C11H15O-2H]+;179.1064:[C11H14O2]+H+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA GHXHIYNRINKUAN 234.4364180377364 57.0694_99.9;79.0206_12.4;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;125.0955_19.4;135.0786_10.8;141.0915_11.3;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 15 35 957 957_CNP0429100 0.7406140875012488 0.7167445947802163 InChI=1S/C15H22O2/c1-14(2)7-4-8-15(3)11-9-17-13(16)10(11)5-6-12(14)15/h12H,4-9H2,1-3H3 696.0;1516.0;348.0;1492.0;1516.0;1416.0;1592.0;696.0;1392.0;1492.0;1768.0;1416.0;1756.0;1516.0;696.0;796.0;1492.0 2 57.0694:[C]([C])([C])[C];79.0206:C([C])(=[C][C])[C]=O;91.0535:[C]1[C][C]=[C][C]([C])[C]1;93.037:[C][C]C(=[C][C])[C]=O;95.0482:[C][C]C(=[C][C])[C]=O;95.0864:[C]([C][C])C([C])([C])[C];111.0452:[C][C]C1=[C][C]OC1=O;123.0439:C([C])(=[C][C][C])C(=O)O[C];125.0601:C([C])(=[C][C][C])C(=O)O[C];125.0955:[C]([C][C][C]=O)[C][C]([C])[C];135.0786:[C]1[C]C(=C([C])[C]([C])[C]1)[C]=O;141.0915:[C][C][C][C]([C])[C][C]O[C]=O;161.0962:[C]1[C]C(=C([C])C([C])([C][C])[C]1)[C]=O;179.1064:[C]1[C]C2=C([C]OC2=O)C([C])([C][C])[C]1;180.1092:[C]1[C]C2=C([C]OC2=O)C([C])([C][C])[C]1;181.1119:[C]([C]C1=[C][C]OC1=O)[C]C([C])([C])[C];219.1372:[C]1[C]C2=C([C]OC2=O)C3([C])[C][C][C][C]([C])[C]13 234.161979944 CNP0240386 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H4O-H]+;91.0535:[C7H8-H]+;93.037:[C6H6O-H]+;95.0482:[C6H6O]+H+;95.0864:[C7H13-2H]+;111.0452:[C6H6O2]+H+;123.0439:[C7H7O2]+;125.0601:[C7H7O2+H]+H+;125.0955:[C8H11O+H]+H+;135.0786:[C9H10O]+H+;141.0915:[C8H11O2+H]+H+;161.0962:[C11H14O-H]+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA ZERYGJQXPPRRCW 234.41006110510975 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 17 35 957 957_CNP0240386 0.7746930609334208 0.7166733248100948 InChI=1S/C15H22O2/c1-10(2)12-6-7-15(3)13(12)8-11(9-16)4-5-14(15)17/h8-10,12-13H,4-7H2,1-3H3 696.0;1244.0;348.0;1539.0;1392.0;1308.0;1244.0;696.0;1392.0;1492.0;1144.0;1044.0;796.0;696.0;796.0;1492.0 2 57.0694:[C]([C])([C])[C];79.0206:[C]([C][C]=[C])[C]=O;93.037:[C]([C]C(=[C])[C])[C]=O;95.0482:[C][C]C(=[C][C])[C]=O;95.0864:[C]1[C][C][C]([C])[C]1[C];107.0502:[C]1[C][C][C]C1([C])[C]=O;111.0452:[C]([C]C(=[C])[C]=O)[C]=O;123.0439:[C]([C]C(=[C][C])[C]=O)[C]=O;125.0601:[C]([C]C(=[C][C])[C]=O)[C]=O;125.0955:[C]1[C][C][C]C1([C])C([C])=O;135.0786:[C]1[C][C]=[C][C]C([C])([C])C1=O;161.0962:[C]1[C][C]=[C][C]2[C][C][C]C2([C])C1=O;179.1064:[C]1[C]C(=[C][C]C([C])([C][C])C1=O)[C]=O;180.1092:[C]1[C]C(=[C][C]C([C])([C][C])C1=O)[C]=O;181.1119:[C]([C]C(=[C][C][C][C]([C])[C])[C]=O)[C]=O;219.1372:[C]1[C]C(=[C][C]2[C]([C][C]C2([C])C1=O)[C][C])[C]=O 234.161979944 CNP0269476 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H5O-2H]+;93.037:[C6H6O-H]+;95.0482:[C6H7O]+;95.0864:[C7H10]+H+;107.0502:[C7H9O-2H]+;111.0452:[C6H6O2]+H+;123.0439:[C7H7O2]+;125.0601:[C7H7O2+H]+H+;125.0955:[C8H11O+H]+H+;135.0786:[C9H11O]+;161.0962:[C11H14O-H]+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA VYPYFZUEGQREKP 234.38675238653303 57.0694_99.9;79.0206_12.4;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 16 35 957 957_CNP0269476 0.74012610070299 0.7163486335061112 InChI=1S/C15H22O2/c1-8(2)15-12-5-10(4)13(16)7-11(12)9(3)6-14(15)17/h5,8-9,11-12,15H,6-7H2,1-4H3 696.0;348.0;1539.0;1044.0;1044.0;1639.0;796.0;1044.0;796.0;796.0;1592.0;1244.0;696.0;796.0;1044.0 2 57.0694:[C]([C])([C])[C];91.0535:C1([C])=[C][C][C][C][C]1;93.037:[C]1=[C][C][C][C]C1=O;95.0482:C([C])(=[C][C])C([C])=O;95.0864:C1([C])=[C][C][C][C][C]1;107.0502:C1([C])=[C][C][C][C]C1=O;125.0601:[C]([C])([C][C]=O)[C][C][C]=O;125.0955:[C]([C])([C])[C]C([C][C][C])=O;135.0786:[C]([C])[C]1[C]C(C([C])=[C][C]1)=O;141.0915:[C]([C])([C][C]=O)[C]([C][C]=O)[C];161.0962:[C]1([C])[C]C([C][C]([C]=[C][C])[C]1[C])=O;179.1064:[C]([C])([C][C]=O)[C]1[C]C(C([C])=[C][C]1)=O;180.1092:[C]([C])([C][C]=O)[C]1[C]C(C([C])=[C][C]1)=O;181.1119:[C]([C])([C])[C]C([C][C]([C])[C][C][C]=O)=O;219.1372:[C]([C])[C]1[C]2[C]=C([C])C([C][C]2[C]([C])[C]C1=O)=O 234.161979944 CNP0247116 C15H22O2 57.0694:[C4H8]+H+;91.0535:[C7H8-H]+;93.037:[C6H5O]+;95.0482:[C6H7O]+;95.0864:[C7H8+2H]+H+;107.0502:[C7H8O-H]+;125.0601:[C7H9O2]+;125.0955:[C8H14O-H]+;135.0786:[C9H12O-H]+;141.0915:[C8H10O2+2H]+H+;161.0962:[C11H15O-2H]+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H17O2]+;219.1372:[C14H19O2]+ UHFFFAOYSA CUTPLKRCZNTUMR 234.2805626657296 57.0694_99.9;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 15 35 957 957_CNP0247116 0.7415844201038342 0.7149755478900214 InChI=1S/C15H22O2/c1-8-4-5-11-14(15(11,3)7-16)13-9(2)12(17)6-10(8)13/h6,8-9,11,13-14,16H,4-5,7H2,1-3H3 696.0;1044.0;348.0;796.0;696.0;1056.0;1044.0;1044.0;796.0;1392.0;1144.0;1044.0;696.0;796.0;1392.0 2 57.0694:[C][C][C][C];79.0206:[C]1=[C]C([C][C]1)=O;93.037:[C]1([C])C([C]=[C][C]1)=O;95.0482:[C]1([C])C([C]=[C][C]1)=O;95.0864:[C]([C])[C]1[C]C1([C])[C];107.0502:[C]1([C])C([C]=C([C])[C]1)=O;125.0955:[C]([C][C])[C]1[C]C1([C])[C][O];135.0786:[C]([C])([C])C1=[C]C([C]([C])[C]1)=O;141.0915:[C]([C])([C]=O)[C][C][C]([C])[C][O];159.0807:[C]1([C])C([C]=[C][C]1[C]2[C]([C])[C]2[C])=O;161.0962:[C]1[C][C]C2=[C]C([C]([C])[C]2[C][C]1)=O;179.1064:[C]1([C])C([C]=[C][C]1[C]2[C]C2([C])[C][O])=O;180.1092:[C]1([C])C([C]=[C][C]1[C]2[C]C2([C])[C][O])=O;181.1119:[C]([C])[C]1[C]([C][C]([C])[C]=O)C1([C])[C][O];219.1372:[C]1[C][C]C2=[C]C([C]([C])[C]2[C]3[C]1C3([C])[C][O])=O 234.161979944 CNP0434123 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H3O]+;93.037:[C6H6O-H]+;95.0482:[C6H6O]+H+;95.0864:[C7H10]+H+;107.0502:[C7H7O]+;125.0955:[C8H13O]+;135.0786:[C9H12O-H]+;141.0915:[C8H12O2]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H13O]+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H17O2]+;219.1372:[C14H19O2]+ UHFFFAOYSA SPWVRCPZVAYVRO 233.83149742615305 57.0694_99.9;79.0206_12.4;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 15 35 957 957_CNP0434123 0.7489970118241116 0.7146126746075765 InChI=1S/C15H22O2/c1-10-6-7-12-9-13(10)15(12,3)8-4-5-11(2)14(16)17/h5,12-13H,1,4,6-9H2,2-3H3,(H,16,17) 1144.0;908.0;348.0;1244.0;908.0;708.0;696.0;1244.0;1044.0;1256.0;696.0;1156.0;796.0;696.0;696.0 2 57.0694:[C]([C])[C][C];79.0206:[C]([C])=C([C])[C]=O;91.0535:[C](=[C])[C]1[C][C][C]1[C];93.037:[C]([C][C])=C([C])[C]=O;95.0482:[C]([C][C])=C([C])[C]=O;95.0864:[C]1[C]C(=[C])[C][C][C]1;123.0439:[C]([C][C][C][C])=[C]C(=O)[O];125.0601:[C]([C][C][C][C])=[C]C(=O)[O];125.0955:[C]([C][C][C][C])=C([C])[C]=O;141.0915:[C]([C][C][C][C])=C([C])C(=O)[O];161.0962:[C]([C][C]C1([C])[C][C][C]1)=C([C])[C]=O;179.1064:[C]([C][C]C1([C])[C][C][C]1)=C([C])C(=O)[O];180.1092:[C]([C][C]C1([C])[C][C][C]1)=C([C])C(=O)[O];181.1119:[C]([C][C]C1([C])[C][C][C]1)=C([C])C(=O)[O];219.1372:[C]([C][C]C1([C])[C]2[C][C]C(=[C])[C]1[C]2)=[C]C(=O)[O] 234.161979944 CNP0270855 C15H22O2 57.0694:[C4H7+H]+H+;79.0206:[C5H5O-2H]+;91.0535:[C7H9-2H]+;93.037:[C6H7O-2H]+;95.0482:[C6H7O]+;95.0864:[C7H10]+H+;123.0439:[C7H9O2-2H]+;125.0601:[C7H9O2]+;125.0955:[C8H10O+2H]+H+;141.0915:[C8H12O2]+H+;161.0962:[C11H14O-H]+;179.1064:[C11H16O2-H]+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA SAMAJCLBXKAWIT 233.71282035634212 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;123.0439_35.1;125.0601_15.4;125.0955_19.4;141.0915_11.3;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 15 35 957 957_CNP0270855 0.7462270114418817 0.7145540027230238 InChI=1S/C15H22O2/c1-9-4-5-10-8-17-14(16)13(10)12-7-15(2,3)6-11(9)12/h9-11H,4-8H2,1-3H3 696.0;1880.0;348.0;1880.0;1680.0;960.0;1504.0;960.0;1392.0;1308.0;1504.0;1404.0;1060.0;1516.0;696.0;796.0;1492.0 2 57.0694:[C][C][C][C];79.0206:[C]([C])([C])[C][C]=O;93.037:[C]([C])[C]([C])[C][C]=O;95.0482:[C]([C])[C]([C])[C][C]=O;95.0864:[C]1[C]C([C])([C])[C][C]1;107.0502:[C]([C][C]([C])[C])=[C][C]=O;111.0452:[C]([C])[C]1[C]OC([C]1)=O;123.0439:[C]1([C])[C]OC(C1=[C][C])=O;125.0601:[C]([C][C])[C]1[C]OC([C]1)=O;125.0955:[C]([C][C]([C])[C][C])[C][C][O];135.0786:[C]1[C]C([C])([C])[C]C1=[C][C]=O;141.0915:[C]([C][C][C])[C]1[C]OC([C]1)=O;161.0962:[C]([C])C(=C1[C]C([C])([C])[C][C]1)[C]=O;179.1064:[C]1[C]OC(C1=C2[C]C([C])([C])[C][C]2)=O;180.1092:[C]1[C]OC(C1=C2[C]C([C])([C])[C][C]2)=O;181.1119:[C]1([C])[C]OC(C1=[C][C]C([C])([C])[C])=O;219.1372:[C]1[C][C][C]2[C]C([C])([C])[C]C2=C3[C]1[C]OC3=O 234.161979944 CNP0196973 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H5O-2H]+;93.037:[C6H7O-2H]+;95.0482:[C6H7O]+;95.0864:[C7H11]+;107.0502:[C7H8O-H]+;111.0452:[C6H7O2]+;123.0439:[C7H7O2]+;125.0601:[C7H8O2]+H+;125.0955:[C8H14O-H]+;135.0786:[C9H11O]+;141.0915:[C8H11O2+H]+H+;161.0962:[C11H14O-H]+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA BQADRYZOMNHMRC 233.69363181952815 57.0694_99.9;79.0206_12.4;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 17 35 957 957_CNP0196973 0.773284766344686 0.7134156127475916 InChI=1S/C15H22O2/c1-8-4-5-11-9(2)6-14-13(7-12(8)11)10(3)15(16)17-14/h8,10,12-14H,4-7H2,1-3H3 696.0;348.0;1244.0;1504.0;960.0;796.0;1408.0;796.0;1404.0;1504.0;1060.0;1256.0;696.0;796.0;1044.0 2 57.0694:[C][C][C][C];91.0535:[C]1[C][C][C]C1=[C][C];95.0482:C([C])([C][C][O])=[C][C];95.0864:[C]1[C][C]([C])[C]([C])[C]1;111.0452:[C]1([C])[C][C]([C])OC1=O;123.0439:[C][C][C]1[C][C]([C])C(=O)O1;125.0601:[C]1([C])[C]([C])[C]([C])OC1=O;125.0955:[C]([C])[C][C][C][C]([C])[C]=O;135.0786:C=1([C])[C][C]([C][C][C]C1[C])[O];141.0915:[C]([C])[C][C]1[C][C]([C])C(=O)O1;161.0962:[C]1[C][C][C]2[C][C][C]([C]C([C])=C12)[O];179.1064:C=1([C])[C][C]2[C]([C][C][C]1)[C]([C])C(=O)O2;180.1092:C=1([C])[C][C]2[C]([C][C][C]1)[C]([C])C(=O)O2;181.1119:[C]([C])([C])[C][C][C]1[C]([C])C(=O)O[C]1[C];219.1372:[C]1[C][C][C]2[C][C]3[C]([C])C(=O)O[C]3[C]C([C])=C12 234.161979944 CNP0250458 C15H22O2 57.0694:[C4H8]+H+;91.0535:[C7H9-2H]+;95.0482:[C6H8O-H]+;95.0864:[C7H11]+;111.0452:[C6H8O2-H]+;123.0439:[C7H8O2-H]+;125.0601:[C7H10O2-H]+;125.0955:[C8H12O]+H+;135.0786:[C9H12O-H]+;141.0915:[C8H11O2+H]+H+;161.0962:[C11H15O-2H]+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H17O2]+;219.1372:[C14H19O2]+ UHFFFAOYSA LGGWYHIMEGQREQ 233.3213233770985 57.0694_99.9;91.0535_48.6;95.0482_32.4;95.0864_12.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 15 35 957 957_CNP0250458 0.76298277837021 0.7133433721084678 InChI=1S/C15H22O2/c1-10(2)11-4-5-15(7-11)12-6-13(16)8-14(15,3)17-9-12/h11-12H,1,4-9H2,2-3H3 1144.0;348.0;1244.0;1492.0;796.0;1044.0;1044.0;796.0;1392.0;1244.0;1244.0;696.0;696.0;696.0 2 57.0694:[C][C][C][C];91.0535:[C]1[C][C]([C][C]1)[C]=[C];95.0482:[C]1[C]OC([C])([C])[C]1;95.0864:[C][C][C]([C])C(=[C])[C];111.0452:[C]1[C]C([C][C]O[C]1)=O;123.0439:[C]12[C]C([C][C]([C]1)O[C]2)=O;125.0601:[C]1[C]C([C][C]([C])O[C]1)=O;125.0955:[C]1[C]OC([C])([C])C1([C])[C];135.0786:[C]1[C][C][C]C12[C][C]O[C]2[C];161.0962:[C]1[C][C]([C]C12[C][C]O[C]2[C])[C]=[C];179.1064:[C]1[C][C][C]C12[C]3[C]C([C][C]2O[C]3)=O;180.1092:[C]([C])C1([C])[C]2[C]C([C]C1([C])O[C]2)=O;181.1119:[C]([C])C1([C])[C]2[C]C([C]C1([C])O[C]2)=O;219.1372:[C]1[C][C]([C]C12[C]3[C]C([C]C2([C])O[C]3)=O)[C]=[C] 234.161979944 CNP0256397 C15H22O2 57.0694:[C4H7+H]+H+;91.0535:[C7H9-2H]+;95.0482:[C6H8O-H]+;95.0864:[C7H12-H]+;111.0452:[C6H7O2]+;123.0439:[C7H7O2]+;125.0601:[C7H10O2-H]+;125.0955:[C8H12O]+H+;135.0786:[C9H13O-2H]+;161.0962:[C11H15O-2H]+;179.1064:[C11H14O2]+H+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA YHIWYGHFGRMQMO 233.29769720292904 57.0694_99.9;91.0535_48.6;95.0482_32.4;95.0864_12.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 14 35 957 957_CNP0256397 0.746345105062769 0.712705970146118 InChI=1S/C15H22O2/c1-9-5-4-6-11-7-13-12(8-15(9,11)3)10(2)14(16)17-13/h7,9-10,12-13H,4-6,8H2,1-3H3 696.0;348.0;1880.0;1504.0;1308.0;1880.0;796.0;1392.0;960.0;1404.0;1504.0;1756.0;1256.0;696.0;796.0;1392.0 2 57.0694:[C]([C])[C][C];93.037:[C]([C])([C][C][C])[C]=O;95.0482:[C][C][C][C]=[C][C][O];95.0864:[C]1[C][C][C][C]([C])[C]1;107.0502:[C]([C])([C]([C])[C][C])[C]=O;111.0452:[C]1([C])[C]([C])[C]OC1=O;123.0439:[C]1([C])[C][C]([C]=[C])OC1=O;125.0601:[C]1([C])[C]([C])[C]([C])OC1=O;125.0955:[C]([C][C][C]=[C][C][O])[C][C];135.0786:[C]([C])C1([C])[C][C][C]([C]=[C]1)[O];141.0915:[C]1([C])[C]([C][C][C])[C]OC1=O;161.0962:[C]1[C][C]C2=[C][C]([C][C]C2([C])[C]1)[O];179.1064:[C]1([C])[C]2[C][C]([C])C([C])=[C][C]2OC1=O;180.1092:[C]1([C])[C]2[C][C]([C])C([C])=[C][C]2OC1=O;181.1119:[C]([C])([C])[C]([C])[C][C]1[C]([C])C(=O)O[C]1;219.1372:[C]1[C][C]C2=[C][C]3[C]([C]C2([C])[C]1)[C]([C])C(=O)O3 234.161979944 CNP0367657 C15H22O2 57.0694:[C4H8]+H+;93.037:[C6H7O-2H]+;95.0482:[C6H8O-H]+;95.0864:[C7H10]+H+;107.0502:[C7H9O-2H]+;111.0452:[C6H8O2-H]+;123.0439:[C7H7O2]+;125.0601:[C7H9O2]+;125.0955:[C8H12O]+H+;135.0786:[C9H12O-H]+;141.0915:[C8H11O2+H]+H+;161.0962:[C11H15O-2H]+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H17O2]+;219.1372:[C14H19O2]+ UHFFFAOYSA RQEWSAVTNKKKGY 233.0892360104331 57.0694_99.9;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 16 35 957 957_CNP0367657 0.772836355235305 0.7125192405135812 InChI=1S/C15H22O2/c1-9-7-8-15(17-16)10(2)5-6-11-13(12(9)15)14(11,3)4/h7,11-13,16H,2,5-6,8H2,1,3-4H3 1492.0;348.0;942.0;842.0;796.0;796.0;1256.0;1044.0;1144.0;842.0;1492.0;942.0;796.0;696.0;696.0 2 57.0694:[C]([C])([C])[C];93.037:[C]1[C]=C([C])[C][C]1[O];95.0482:[C]1[C]=C([C])[C][C]1[O];95.0864:[C]([C])[C]1[C]C1([C])[C];111.0452:[C]1[C]=C([C])[C][C]1O[O];117.0714:[C]1[C]=C([C])[C][C]1C(=[C])[C];123.0439:[C]1[C]=[C][C]C1([C]=[C])O[O];125.0601:[C]1[C]=[C][C]C1([C]=[C])O[O];135.0786:[C]1[C]=C([C])[C]C1(C(=[C])[C])[O];141.0915:[C]([C]=[C][C])[C](C(=[C])[C])O[O];161.0962:[C]1[C]=C([C])[C]([C]2[C]C2([C])[C])[C]1[O];179.1064:[C]1[C]=C([C])[C]([C]2[C]C2([C])[C])[C]1O[O];180.1092:[C]1[C]=C([C])[C]([C]2[C]C2([C])[C])[C]1O[O];181.1119:[C]1[C]=C([C])[C]([C]2[C]C2([C])[C])[C]1O[O];219.1372:[C]1[C]C(=[C])C2([C][C]=[C][C]2[C]3[C]1C3([C])[C])O[O] 234.161979944 CNP0156094 C15H22O2 57.0694:[C4H7+H]+H+;93.037:[C6H6O-H]+;95.0482:[C6H6O]+H+;95.0864:[C7H12-H]+;111.0452:[C6H8O2-H]+;117.0714:[C9H11-2H]+;123.0439:[C7H7O2]+;125.0601:[C7H7O2+H]+H+;135.0786:[C9H10O]+H+;141.0915:[C8H11O2+H]+H+;161.0962:[C11H14O-H]+;179.1064:[C11H16O2-H]+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA PQSFAAXMBHDTEL 233.0281664120129 57.0694_99.9;93.037_70.2;95.0482_32.4;95.0864_12.4;111.0452_14.3;117.0714_12.4;123.0439_35.1;125.0601_15.4;135.0786_10.8;141.0915_11.3;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 15 35 957 957_CNP0156094 0.7386500130166843 0.7124107927358626 InChI=1S/C15H22O2/c1-10(2)12-4-5-14(17)15(3)7-6-11(9-16)8-13(12)15/h8-10,12-13H,4-7H2,1-3H3 696.0;348.0;1244.0;1592.0;1244.0;1144.0;1044.0;1756.0;1656.0;1144.0;1044.0;796.0;696.0;796.0;1492.0 2 57.0694:[C]([C])([C])[C];91.0535:[C]1[C][C]=[C][C][C]1[C];93.037:[C][C]C(=[C][C])[C]=O;95.0482:[C]([C][C][C][C])[C]=O;95.0864:[C]1[C][C]=[C][C][C]1[C];107.0502:[C]1[C]C(=[C][C][C]1)[C]=O;123.0439:[C]([C][C][C]=O)[C]([C])[C]=O;125.0601:[C]([C][C][C]=O)[C]([C])[C]=O;125.0955:[C]1[C][C][C]C([C])([C])C1=O;135.0786:[C]1[C][C]=[C][C]C1([C])C([C])=O;161.0962:[C]1[C][C][C]2[C]=[C][C][C]C2([C])C1=O;179.1064:[C]([C])C(C1([C])[C][C]C(=[C][C]1)[C]=O)=O;180.1092:[C]([C])C(C1([C])[C][C]C(=[C][C]1)[C]=O)=O;181.1119:[C]([C][C]([C]([C])[C])[C][C]=[C][C]=O)[C]=O;219.1372:[C]1[C][C]([C][C])[C]2[C]=C([C][C]C2([C])C1=O)[C]=O 234.161979944 CNP0104375 C15H22O2 57.0694:[C4H8]+H+;91.0535:[C7H9-2H]+;93.037:[C6H7O-2H]+;95.0482:[C6H9O-2H]+;95.0864:[C7H9+H]+H+;107.0502:[C7H7O]+;123.0439:[C7H8O2-H]+;125.0601:[C7H8O2]+H+;125.0955:[C8H11O+H]+H+;135.0786:[C9H11O]+;161.0962:[C11H14O-H]+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA VKUYCCPIQATDME 232.99269875674645 57.0694_99.9;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 15 35 957 957_CNP0104375 0.7393091646690029 0.7121451590015007 InChI=1S/C15H22O2/c1-10-8-12(17)13-14(2,3)6-5-7-15(13,4)11(10)9-16/h8-9,11,13H,5-7H2,1-4H3 696.0;1244.0;348.0;1539.0;1439.0;1856.0;1592.0;696.0;1392.0;1492.0;1144.0;1044.0;1244.0;696.0;796.0;1144.0 2 57.0694:[C]([C])([C])[C];79.0206:C([C])(=[C][C]=O)[C];93.037:C([C])(=[C][C]=O)[C][C];95.0482:C([C])(=[C][C]=O)[C][C];95.0864:[C]([C][C])C([C])([C])[C];107.0502:C([C])(=[C])[C]([C]=O)[C][C];111.0452:C([C])(=[C][C]=O)[C][C]=O;123.0439:C([C])(=[C]C([C])=O)[C][C]=O;125.0601:C([C])(=[C]C([C])=O)[C][C]=O;125.0955:[C]([C])=[C]C([C][C]([C])[C])=O;135.0786:C1([C])=[C]C([C]C([C])([C])[C]1)=O;161.0962:[C][C][C]C1([C])[C]C([C])=[C]C([C]1)=O;179.1064:[C]([C])C1([C])[C]([C]=O)C([C])=[C]C([C]1)=O;180.1092:[C]([C])C1([C])[C]([C]=O)C([C])=[C]C([C]1)=O;181.1119:[C]1[C][C]C([C])([C][C]=O)[C]([C]=O)[C]1[C];219.1372:[C]1[C][C]C2([C])[C]([C]=O)[C]=[C]C([C]2C1([C])[C])=O 234.161979944 CNP0314562 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H5O-2H]+;93.037:[C6H6O-H]+;95.0482:[C6H6O]+H+;95.0864:[C7H13-2H]+;107.0502:[C7H9O-2H]+;111.0452:[C6H6O2]+H+;123.0439:[C7H7O2]+;125.0601:[C7H7O2+H]+H+;125.0955:[C8H11O+H]+H+;135.0786:[C9H11O]+;161.0962:[C11H15O-2H]+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA VBPAVCXYWPAVHG 232.9058237103815 57.0694_99.9;79.0206_12.4;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 16 35 957 957_CNP0314562 0.7393451380571857 0.7120777112120736 InChI=1S/C15H22O2/c1-11-5-6-14(4,17)12(2)15(11)9-7-13(3,16)8-10-15/h5,7,9,16-17H,2,6,8,10H2,1,3-4H3 1256.0;348.0;1156.0;1244.0;1044.0;1256.0;1244.0;1156.0;696.0;796.0;1244.0;796.0;796.0;696.0;696.0 2 57.0694:[C][C][C][C];91.0535:[C]1=[C][C]([C])[C][C][C]1;93.037:[C]1=[C][C]([C][C][C]1)[O];95.0482:[C]1=[C][C]([C][C][C]1)[O];95.0864:[C]1=[C][C]([C])[C][C][C]1;107.0502:[C]([C]=[C])C([C])([C]=[C])[O];117.0714:[C]1=[C][C]([C])[C][C][C]1[C]=[C];125.0955:[C]([C]=[C][C])C([C])([C]=[C])[O];135.0786:[C]1=[C]C([C])([C][C][C]1[C]=[C])[O];159.0807:[C]1=[C]C([C])([C][C]C1([C]=[C])[C]=[C])[O];161.0962:[C]1[C]=C([C])[C]([C]=[C])C(=[C])C1([C])[O];179.1064:[C]1=[C]C([C])([C][C][C]1C(=[C])[C]([C])[O])[O];180.1092:[C]1=[C]C([C])([C][C][C]1C(=[C])[C]([C])[O])[O];181.1119:[C]1=[C]C([C])([C][C][C]1C(=[C])[C]([C])[O])[O];219.1372:[C]1[C]=[C]C2([C]=[C]C([C])([C][C]2)[O])C(=[C])C1([C])[O] 234.161979944 CNP0116130 C15H22O2 57.0694:[C4H6+2H]+H+;91.0535:[C7H8-H]+;93.037:[C6H7O-2H]+;95.0482:[C6H7O]+;95.0864:[C7H8+2H]+H+;107.0502:[C7H9O-2H]+;117.0714:[C9H10-H]+;125.0955:[C8H12O]+H+;135.0786:[C9H12O-H]+;159.0807:[C11H13O-2H]+;161.0962:[C11H14O-H]+;179.1064:[C11H16O2-H]+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA LWILYKOQWHWUQO 232.8837650292891 57.0694_99.9;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;117.0714_12.4;125.0955_19.4;135.0786_10.8;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 15 35 957 957_CNP0116130 0.744897707534772 0.7119851667669617 InChI=1S/C15H22O2/c1-14(2)7-4-8-15(3)12(10-17)11(9-16)5-6-13(14)15/h5,9-10,12-13H,4,6-8H2,1-3H3 696.0;1244.0;348.0;1539.0;1439.0;1592.0;1856.0;696.0;1392.0;1492.0;1144.0;1044.0;1244.0;696.0;796.0;1144.0 2 57.0694:[C]([C])([C])[C];79.0206:[C][C]=[C][C][C]=O;93.037:[C][C]=C([C])[C][C]=O;95.0482:[C][C]=C([C])[C][C]=O;95.0864:[C]([C][C])C([C])([C])[C];107.0502:[C]([C])[C][C]([C])[C][C]=O;111.0452:[C][C]=C([C]=O)[C][C]=O;123.0439:C(=[C])([C]=O)[C]([C]=O)[C][C];125.0601:C(=[C])([C]=O)[C]([C]=O)[C][C];125.0955:[C]([C]=[C][C]=O)[C][C]([C])[C];135.0786:[C]1[C]=[C][C]([C]=O)C([C])([C])[C]1;161.0962:[C]1[C]=[C][C]([C]=O)C([C])([C][C][C])[C]1;179.1064:[C]1[C]=C([C]=O)[C]([C]=O)C([C])([C][C])[C]1;180.1092:[C]1[C]=C([C]=O)[C]([C]=O)C([C])([C][C])[C]1;181.1119:[C][C]=C([C]=O)[C]([C]=O)[C]([C])[C][C][C];219.1372:[C]1[C]=C([C]=O)[C]([C]=O)C2([C])[C][C][C][C]([C])[C]12 234.161979944 CNP0106941 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H5O-2H]+;93.037:[C6H6O-H]+;95.0482:[C6H6O]+H+;95.0864:[C7H13-2H]+;107.0502:[C7H9O-2H]+;111.0452:[C6H6O2]+H+;123.0439:[C7H7O2]+;125.0601:[C7H7O2+H]+H+;125.0955:[C8H11O+H]+H+;135.0786:[C9H11O]+;161.0962:[C11H15O-2H]+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA AZJUJOFIHHNCSV 232.85349853102505 57.0694_99.9;79.0206_12.4;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 16 35 957 957_CNP0106941 0.7383917890500796 0.7118556800797019 InChI=1S/C15H22O2/c1-6-15(5)8-7-11-10(4)14(16)17-13(11)12(15)9(2)3/h6,10-13H,1-2,7-8H2,3-5H3 1144.0;348.0;1244.0;1516.0;1044.0;796.0;1244.0;796.0;1256.0;1144.0;1256.0;696.0;696.0;696.0 2 57.0694:[C]([C])[C][C];91.0535:[C](=[C])[C]([C])[C][C]=[C];95.0482:[C]([C])([C]([C])[C])[C]=O;95.0864:C(=[C])([C])[C][C]([C])[C];111.0452:[C]1([C])[C]([C])[C]OC1=O;123.0439:[C]1([C])[C]([C])[C]([C])OC1=O;125.0601:[C][C][C]1[C]([C])C(=O)O[C]1;135.0786:[C](=[C])C1([C])[C][C][C][C]([C]1)[O];141.0915:[C][C][C]1[C]([C])C(=O)O[C]1[C];161.0962:[C](=[C])C1([C])[C][C][C][C]([C]1[C]=[C])[O];179.1064:[C](=[C])C1([C])[C][C][C]2[C]C(=O)O[C]2[C]1;180.1092:[C](=[C])[C]([C])[C][C][C]1[C]([C])C(=O)O[C]1;181.1119:[C](=[C])[C]([C])[C][C][C]1[C]([C])C(=O)O[C]1;219.1372:[C](=[C])C1([C])[C][C][C]2[C]([C])C(=O)O[C]2[C]1[C]=[C] 234.161979944 CNP0162912 C15H22O2 57.0694:[C4H7+H]+H+;91.0535:[C7H9-2H]+;95.0482:[C6H8O-H]+;95.0864:[C7H11]+;111.0452:[C6H8O2-H]+;123.0439:[C7H9O2-2H]+;125.0601:[C7H10O2-H]+;135.0786:[C9H13O-2H]+;141.0915:[C8H11O2+H]+H+;161.0962:[C11H15O-2H]+;179.1064:[C11H14O2]+H+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA LMNJALUUIMXUQQ 232.811150137338 57.0694_99.9;91.0535_48.6;95.0482_32.4;95.0864_12.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;135.0786_10.8;141.0915_11.3;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 14 35 957 957_CNP0162912 0.7533638595499016 0.711700485555172 InChI=1S/C15H22O2/c1-8-4-7-12-10(3)15(16)17-14(12)13-9(2)5-6-11(8)13/h8,10-12,14H,4-7H2,1-3H3 696.0;348.0;1244.0;1504.0;1144.0;796.0;1492.0;796.0;1404.0;1504.0;1144.0;1256.0;696.0;796.0;1060.0 2 57.0694:[C][C][C][C];91.0535:[C]1[C]C([C])=[C][C]1[C];95.0482:[C][C]C([C])=[C][C][O];95.0864:[C]1[C]C([C])=[C][C]1[C];111.0452:[C]1([C])[C]([C])[C]OC1=O;123.0439:[C]([C])=[C][C]OC([C][C])=O;125.0601:[C]([C])[C]1[C]([C])C(=O)O[C]1;125.0955:[C]([C][C][C])[C][C]([C])[C]=O;135.0786:[C]1[C]C([C])=C([C]1)[C]([C][C])[O];141.0915:[C]([C][C])[C]1[C]([C])C(=O)O[C]1;161.0962:[C]1[C]C([C])=C2[C]1[C][C][C][C][C]2[O];179.1064:[C]1[C]C([C])=C([C]1)[C]2[C][C]([C])C(=O)O2;180.1092:[C]1[C]C([C])=C([C]1)[C]2[C][C]([C])C(=O)O2;181.1119:[C]1[C][C]([C])[C][C][C]2[C]1[C]([C])C(=O)O2;219.1372:[C]1[C]C([C])=C2[C]1[C][C][C][C]3[C]([C])C(=O)O[C]32 234.161979944 CNP0218881 C15H22O2 57.0694:[C4H8]+H+;91.0535:[C7H9-2H]+;95.0482:[C6H8O-H]+;95.0864:[C7H9+H]+H+;111.0452:[C6H8O2-H]+;123.0439:[C7H8O2-H]+;125.0601:[C7H10O2-H]+;125.0955:[C8H13O]+;135.0786:[C9H12O-H]+;141.0915:[C8H11O2+H]+H+;161.0962:[C11H15O-2H]+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA OCPXKGAHCXKMKP 232.76039404061515 57.0694_99.9;91.0535_48.6;95.0482_32.4;95.0864_12.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 15 35 957 957_CNP0218881 0.7669226032186065 0.7116333517259742 InChI=1S/C15H22O2/c1-9-4-5-10-13(8-17-14(10)16)12-7-15(2,3)6-11(9)12/h9,11-12H,4-8H2,1-3H3 696.0;1516.0;348.0;1516.0;1416.0;796.0;696.0;1044.0;1144.0;1616.0;1404.0;1756.0;1504.0;696.0;796.0;1492.0 2 57.0694:[C][C][C][C];79.0206:C([C])(=[C][C])[C]=O;93.037:[C]([C])C(=[C][C])[C]=O;95.0482:[C]([C])C(=[C][C])[C]=O;95.0864:[C]1[C]C([C])([C])[C][C]1;111.0452:[C]([C])C1=[C][C]OC1=O;123.0439:[C]([C][C])C1=[C][C]OC1=O;125.0601:[C]([C][C])C1=[C][C]OC1=O;125.0955:[C]([C][C][C])C(=[C][C])[C]=O;135.0786:[C]1[C][C]([C])[C][C][C]=C1[C]=O;141.0915:[C]([C][C]([C])[C])[C]C(=O)O[C];161.0962:C([C])(=[C][C]1[C]C([C])([C])[C][C]1)[C]=O;179.1064:[C]1[C]C([C])([C])[C][C]1C=2[C]OC([C]2)=O;180.1092:[C]1[C]C([C])([C])[C][C]1C=2[C]OC([C]2)=O;181.1119:C1([C])=C([C]OC1=O)[C][C]C([C])([C])[C];219.1372:[C]1[C][C][C]2[C]C([C])([C])[C][C]2C=3[C]OC(C13)=O 234.161979944 CNP0215077 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H4O-H]+;93.037:[C6H6O-H]+;95.0482:[C6H6O]+H+;95.0864:[C7H12-H]+;111.0452:[C6H6O2]+H+;123.0439:[C7H7O2]+;125.0601:[C7H7O2+H]+H+;125.0955:[C8H10O+2H]+H+;135.0786:[C9H10O]+H+;141.0915:[C8H11O2+H]+H+;161.0962:[C11H14O-H]+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA PNSDVYLOAYHPKJ 232.73843803966432 57.0694_99.9;79.0206_12.4;93.037_70.2;95.0482_32.4;95.0864_12.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 16 35 957 957_CNP0215077 0.7692065280163976 0.7116211684092558 InChI=1S/C15H22O2/c1-9-10(16)7-11-13(2,3)8-14(4)12(17)5-6-15(9,11)14/h5-6,9-11,16H,7-8H2,1-4H3 696.0;348.0;1492.0;1392.0;1492.0;1656.0;1492.0;1392.0;1392.0;1392.0;1156.0;796.0;696.0;796.0;1592.0 2 57.0694:[C]([C])([C])[C];93.037:[C](=[C][C]=O)[C][C][C];95.0482:[C]=[C]C([C]([C])[C])=O;95.0864:C([C])([C])([C][C][C])[C];107.0502:C([C])(C([C])([C])[C][C])=O;123.0439:[C](=[C][C]=O)[C][C]([C])[C][O];125.0601:[C](=[C][C]=O)[C][C]([C])[C][O];125.0955:C([C])([C])([C][C]([C])[C]=O)[C];135.0786:[C]1=[C]C([C]([C])C1([C][C])[C])=O;159.0807:[C]1=[C]C([C]([C])C12[C]([C])[C][C][C]2)=O;161.0962:[C]1=[C]C(C2([C])[C]C([C])([C])[C][C]12)=O;179.1064:[C]1=[C]C([C]([C])C12[C]([C])[C]([C][C]2)[O])=O;180.1092:[C]1=[C]C([C]([C])C12[C]([C])[C]([C][C]2)[O])=O;181.1119:[C]1=[C]C(C([C])([C])C1([C]([C])[C][O])[C])=O;219.1372:[C]1=[C]C(C2([C])[C]C([C])([C])[C]3[C][C]([C]C132)[O])=O 234.161979944 CNP0278820 C15H22O2 57.0694:[C4H8]+H+;93.037:[C6H6O-H]+;95.0482:[C6H7O]+;95.0864:[C7H12-H]+;107.0502:[C7H7O]+;123.0439:[C7H8O2-H]+;125.0601:[C7H8O2]+H+;125.0955:[C8H12O]+H+;135.0786:[C9H10O]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H14O-H]+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H14O2+2H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA LOVJMLMJWOZEKM 232.73445350732567 57.0694_99.9;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 15 35 957 957_CNP0278820 0.7482299637791775 0.7113646528606264 InChI=1S/C15H22O2/c1-9-4-3-5-11-6-12-13-10(7-16-12)8-17-14(13)15(9,11)2/h9,11-12,14H,3-8H2,1-2H3 696.0;348.0;1492.0;1392.0;1044.0;1492.0;696.0;796.0;696.0;1492.0;1492.0;1516.0;696.0;796.0;1404.0 2 57.0694:[C]([C])[C][C];93.037:[C]=1[C]O[C]([C]1)[C][C];95.0482:[C]=1[C]O[C]([C]1)[C][C];95.0864:[C]1[C][C][C][C]([C])[C]1;107.0502:[C]=1[C]O[C]([C][C][C])[C]1;111.0452:C=12[C]O[C]C1[C]O[C]2;123.0439:C=12[C]O[C]([C])C1[C]O[C]2;125.0601:C=12[C]O[C]([C])C1[C]O[C]2;125.0955:[C]([C])[C]([C])[C]([C])[C]O[C];135.0786:[C]([C])([C])[C]([C])[C]1[C]=[C][C]O1;161.0962:C=1([C])[C]O[C]2C1[C][C][C]([C])[C]2[C];179.1064:C=12[C]O[C]3[C][C]([C])[C]([C])[C](C13)O[C]2;180.1092:C=12[C]O[C]3[C][C]([C])[C]([C])[C](C13)O[C]2;181.1119:[C]([C])[C]([C])[C]([C])[C]1[C]=C([C][O])[C]O1;219.1372:[C]1[C][C][C]2[C][C]3C4=C([C]O3)[C]O[C]4C2([C])[C]1 234.161979944 CNP0276131 C15H22O2 57.0694:[C4H8]+H+;93.037:[C6H6O-H]+;95.0482:[C6H6O]+H+;95.0864:[C7H11]+;107.0502:[C7H8O-H]+;111.0452:[C6H6O2]+H+;123.0439:[C7H8O2-H]+;125.0601:[C7H8O2]+H+;125.0955:[C8H14O-H]+;135.0786:[C9H12O-H]+;161.0962:[C11H14O-H]+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA JNYRITJWRVKNCG 232.65056054759287 57.0694_99.9;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 15 35 957 957_CNP0276131 0.7515640110528344 0.7112353319647862 InChI=1S/C15H22O2/c1-14(2)7-4-8-15(3)12(10-17)11(9-16)5-6-13(14)15/h9-10,13H,4-8H2,1-3H3 696.0;1244.0;348.0;1539.0;1408.0;1592.0;1856.0;696.0;1392.0;1492.0;1308.0;1044.0;1244.0;696.0;796.0;1144.0 2 57.0694:[C]([C])([C])[C];79.0206:[C][C][C]=[C][C]=O;93.037:[C][C]C([C])=[C][C]=O;95.0482:[C]([C])[C]([C])[C][C]=O;95.0864:[C]([C][C])C([C])([C])[C];107.0502:[C]([C])[C][C]([C])[C][C]=O;111.0452:[C][C]C([C]=O)=[C][C]=O;123.0439:C([C])([C]=O)=C([C]=O)[C][C];125.0601:C([C])([C]=O)=C([C]=O)[C][C];125.0955:[C]([C][C][C]=O)[C][C]([C])[C];135.0786:[C]1[C][C]=C([C]=O)C([C])([C])[C]1;161.0962:[C]1[C][C]=C([C]=O)C([C])([C][C][C])[C]1;179.1064:[C]1[C]C([C]=O)=C([C]=O)C([C])([C][C])[C]1;180.1092:[C]1[C]C([C]=O)=C([C]=O)C([C])([C][C])[C]1;181.1119:[C][C]C([C]=O)=C([C]=O)[C]([C])[C][C][C];219.1372:[C]1[C]C([C]=O)=C([C]=O)C2([C])[C][C][C][C]([C])[C]12 234.161979944 CNP0185521 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H5O-2H]+;93.037:[C6H6O-H]+;95.0482:[C6H8O-H]+;95.0864:[C7H13-2H]+;107.0502:[C7H9O-2H]+;111.0452:[C6H6O2]+H+;123.0439:[C7H7O2]+;125.0601:[C7H7O2+H]+H+;125.0955:[C8H12O]+H+;135.0786:[C9H11O]+;161.0962:[C11H15O-2H]+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA AJDMJBJWEHIWMK 232.6082663756984 57.0694_99.9;79.0206_12.4;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 16 35 957 957_CNP0185521 0.7380520878260911 0.7109512996797841 InChI=1S/C15H22O2/c1-8-5-6-10-13(17)12-9(2)11(16)7-15(8,12)14(10,3)4/h8,10,13,17H,5-7H2,1-4H3 696.0;348.0;1392.0;1492.0;1492.0;1392.0;1392.0;1392.0;1392.0;1392.0;1156.0;1056.0;696.0;796.0;1392.0 2 57.0694:[C][C][C][C];93.037:C([C])([C]=O)=[C][C][C];95.0482:[C]([C])=[C][C]([C][C])[O];95.0864:[C]([C])([C])[C][C]([C])[C];111.0452:C([C])(C([C])=O)=[C][C][O];123.0439:C([C])([C]=O)=C([C][O])[C][C];125.0601:C([C])([C]=O)=[C][C]([C][C])[O];125.0955:[C]([C])[C]([C][C]=O)[C]([C])[C];135.0786:[C]([C])([C])[C]1[C]C(C([C])=[C]1)=O;159.0807:C=1([C])C([C][C]2C1[C][C]C2([C])[C])=O;161.0962:C=1([C])C([C][C]2C1[C][C]C2([C])[C])=O;179.1064:C=1([C])C([C][C]2C1[C]([C]C2([C])[C])[O])=O;180.1092:C=1([C])C([C][C]2C1[C]([C]C2([C])[C])[O])=O;181.1119:C([C])(C([C])=O)=[C][C]([C]([C])[C]([C])[C])[O];219.1372:[C]1[C][C]C23[C]C(C([C])=C3[C]([C]1C2([C])[C])[O])=O 234.161979944 CNP0102757 C15H22O2 57.0694:[C4H8]+H+;93.037:[C6H5O]+;95.0482:[C6H8O-H]+;95.0864:[C7H12-H]+;111.0452:[C6H7O2]+;123.0439:[C7H7O2]+;125.0601:[C7H8O2]+H+;125.0955:[C8H12O]+H+;135.0786:[C9H11O]+;159.0807:[C11H12O-H]+;161.0962:[C11H12O]+H+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA BOBZQUWDNGGBHD 232.5153741156548 57.0694_99.9;93.037_70.2;95.0482_32.4;95.0864_12.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 15 35 957 957_CNP0102757 0.7483855026583092 0.7108346710776232 InChI=1S/C15H22O2/c1-6-15(5)8-13-11(7-12(15)9(2)3)10(4)14(16)17-13/h6,10-13H,1-2,7-8H2,3-5H3 1492.0;348.0;1244.0;1516.0;1044.0;796.0;1244.0;796.0;1256.0;1144.0;1256.0;696.0;696.0;696.0 2 57.0694:[C]([C])[C][C];91.0535:[C](=[C])[C]([C])[C][C]=[C];95.0482:[C]([C])([C][C][C])[C]=O;95.0864:[C](=[C])C([C])([C])[C][C];111.0452:[C]1([C])[C][C]([C])OC1=O;123.0439:[C]1([C])[C]([C][C])[C]OC1=O;125.0601:[C]1([C])[C]([C])[C]([C])OC1=O;135.0786:[C](=[C])C1([C])[C][C]([C][C][C]1)[O];141.0915:[C]1([C])[C]([C][C])[C]([C])OC1=O;161.0962:[C](=[C])C1([C])[C][C]([C][C][C]1[C]=[C])[O];179.1064:[C](=[C])C1([C])[C][C]2[C]([C][C]1)[C]C(=O)O2;180.1092:[C](=[C])[C]([C])[C][C]1[C]([C])[C]([C])C(=O)O1;181.1119:[C](=[C])[C]([C])[C][C]1[C]([C])[C]([C])C(=O)O1;219.1372:[C](=[C])C1([C])[C][C]2[C]([C][C]1[C]=[C])[C]([C])C(=O)O2 234.161979944 CNP0423139 C15H22O2 57.0694:[C4H7+H]+H+;91.0535:[C7H9-2H]+;95.0482:[C6H8O-H]+;95.0864:[C7H11]+;111.0452:[C6H8O2-H]+;123.0439:[C7H9O2-2H]+;125.0601:[C7H10O2-H]+;135.0786:[C9H13O-2H]+;141.0915:[C8H11O2+H]+H+;161.0962:[C11H15O-2H]+;179.1064:[C11H14O2]+H+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA HHMGIPSZHRMYCD 232.47723093612024 57.0694_99.9;91.0535_48.6;95.0482_32.4;95.0864_12.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;135.0786_10.8;141.0915_11.3;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 14 35 957 957_CNP0423139 0.7519349644576565 0.7107872348640313 InChI=1S/C15H22O2/c1-14(2)6-4-7-15(3)13(14)9-12(17-15)11-5-8-16-10-11/h5,8,10,12-13H,4,6-7,9H2,1-3H3 696.0;808.0;348.0;808.0;708.0;1404.0;708.0;1404.0;1504.0;1044.0;1416.0;1516.0;696.0;796.0;1504.0 2 57.0694:[C]([C])([C])[C];79.0206:[c]1[c]c([c]o1)[C];93.037:[c]1[c]c([c]o1)[C][C];95.0482:[c]1[c]c([c]o1)[C][C];107.0502:[c]1[c]c([c]o1)[C][C][C];111.0452:[c]1[c]c([c]o1)[C]([C])[O];123.0439:[c]1[c]c([c]o1)[C]([C][C])[O];125.0601:[c]1[c]c([c]o1)[C]([C][C])[O];125.0955:[C][C][C]C1([C])[C][C][C]O1;135.0786:[c]1[c]c([c]o1)[C][C][C][C][C];161.0962:[C]([C])[C]([C])[C][C][C]c1[c][c]o[c]1;179.1064:[C]([C])C1([C])[C][C][C](c2[c][c]o[c]2)O1;180.1092:[C]([C])C1([C])[C][C][C](c2[c][c]o[c]2)O1;181.1119:[c]1[c]c([c]o1)[C]([C][C]C([C])([C])[C])[O];219.1372:[C]1[C][C]C2([C])[C]([C][C](c3[c][c]o[c]3)O2)[C]1[C] 234.161979944 CNP0170410 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H4O-H]+;93.037:[C6H6O-H]+;95.0482:[C6H6O]+H+;107.0502:[C7H7O]+;111.0452:[C6H6O2]+H+;123.0439:[C7H7O2]+;125.0601:[C7H7O2+H]+H+;125.0955:[C8H13O]+;135.0786:[C9H10O]+H+;161.0962:[C11H14O-H]+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA STADREBSZNDZTL 232.46171700576392 57.0694_99.9;79.0206_12.4;93.037_70.2;95.0482_32.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 15 35 957 957_CNP0170410 0.7580934878450075 0.7106353025729308 InChI=1S/C15H22O2/c1-9(2)11-7-12-10(3)13(16)5-6-15(12,4)8-14(11)17/h11,14,17H,1,5-8H2,2-4H3 1508.0;348.0;1592.0;1044.0;1056.0;1044.0;1856.0;1308.0;796.0;1256.0;1056.0;696.0;696.0;696.0 2 57.0694:[C]([C])[C][C];93.037:[C][C]C(C([C])=[C])=O;95.0482:C([C])(=[C][C])C([C])=O;95.0864:C(=[C])([C])[C]([C])[C][C];107.0502:[C]1[C]C([C]=[C][C]1[C])=O;125.0601:[C]([C][C]=O)[C]([C])[C][C][O];125.0955:[C]1[C][C]C([C])([C])[C][C]1[O];135.0786:[C]1[C]C(C([C])=C([C])[C]1[C])=O;159.0807:[C]1[C]C(C([C])=C([C])C1([C])[C][C])=O;161.0962:[C]1[C]C(C([C])=C([C])C1([C])[C][C])=O;179.1064:[C]1[C]C([C]=C2[C][C][C]([C]C12[C])[O])=O;180.1092:[C]1[C]C(C([C])=C([C])C1([C])[C][C][O])=O;181.1119:[C]1[C]C(C([C])=C([C])C1([C])[C][C][O])=O;219.1372:[C]1[C]C(C([C])=C2[C][C]([C]=[C])[C]([C]C12[C])[O])=O 234.161979944 CNP0311383 C15H22O2 57.0694:[C4H6+2H]+H+;93.037:[C6H7O-2H]+;95.0482:[C6H7O]+;95.0864:[C7H10]+H+;107.0502:[C7H7O]+;125.0601:[C7H11O2-2H]+;125.0955:[C8H12O]+H+;135.0786:[C9H12O-H]+;159.0807:[C11H13O-2H]+;161.0962:[C11H13O]+;179.1064:[C11H14O2]+H+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA JJQLZXVYTGKGNA 232.41202781675565 57.0694_99.9;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;125.0601_15.4;125.0955_19.4;135.0786_10.8;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 14 35 957 957_CNP0311383 0.7511891722106765 0.7102312324271692 InChI=1S/C15H22O2/c1-8(2)15-12-5-10(4)13(16)7-11(12)9(3)6-14(15)17/h5,9,11-13,16H,6-7H2,1-4H3 1144.0;1244.0;348.0;1156.0;1244.0;796.0;1256.0;1244.0;696.0;1044.0;1392.0;1856.0;1156.0;796.0;696.0;696.0 2 57.0694:[C]([C])[C][C];79.0206:[C]([C])=[C]C([C])=O;91.0535:C1([C])=[C][C][C][C][C]1;93.037:[C]1=[C][C][C][C][C]1[O];95.0482:C([C])([C])=[C]C([C])=O;95.0864:C1([C])=[C][C][C][C][C]1;107.0502:[C]([C])=[C]C([C][C][C])=O;125.0955:C([C])([C])=[C]C([C][C][C])=O;135.0786:[C]([C])=C1[C][C][C]([C])[C]C1=O;141.0915:[C]([C])([C][C]=O)[C]([C][C][O])[C];157.121:[C]([C])([C][C]=O)[C][C][C]([C][C])[O];161.0962:[C]([C])([C][C]=O)[C]1[C][C]C([C])=[C][C]1;179.1064:[C]([C])([C][C]=O)[C]1[C][C](C([C])=[C][C]1)[O];180.1092:[C]([C])([C][C]=O)[C]1[C][C](C([C])=[C][C]1)[O];181.1119:[C]([C])([C][C]=O)[C]1[C][C](C([C])=[C][C]1)[O];219.1372:[C]([C])=C1[C]2[C]=C([C])[C]([C][C]2[C]([C])[C]C1=O)[O] 234.161979944 CNP0106445 C15H22O2 57.0694:[C4H7+H]+H+;79.0206:[C5H5O-2H]+;91.0535:[C7H8-H]+;93.037:[C6H7O-2H]+;95.0482:[C6H8O-H]+;95.0864:[C7H8+2H]+H+;107.0502:[C7H9O-2H]+;125.0955:[C8H12O]+H+;135.0786:[C9H11O]+;141.0915:[C8H12O2]+H+;157.121:[C9H14O2+2H]+H+;161.0962:[C11H14O-H]+;179.1064:[C11H16O2-H]+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA PWTGCBCZHGUOFW 232.2798773851395 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;157.121_10.8;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 16 35 957 957_CNP0106445 0.75227863068857 0.7102244886371671 InChI=1S/C15H22O2/c1-9-4-5-14(16)15(3)7-13-11(6-12(9)15)10(2)8-17-13/h9,12-13H,4-8H2,1-3H3 696.0;1244.0;348.0;1244.0;796.0;1392.0;1244.0;1492.0;1492.0;696.0;1044.0;1392.0;1244.0;696.0;796.0;1392.0 2 57.0694:[C][C][C][C];79.0206:[C]=1[C]O[C]([C])[C]1;93.037:[C]=1[C]O[C]([C])C1[C];95.0482:C=1([C])[C]O[C]([C])[C]1;95.0864:[C]([C])[C][C][C]=[C][C];107.0502:[C]1[C][C][C][C]([C])C1=O;111.0452:[C]([C][C]([C])[C]=O)O[C];125.0601:[C]([C][C]([C])C([C])=O)O[C];125.0955:[C]1[C][C]([C])[C][C]([C])C1=O;135.0786:[C]=1[C]O[C]2[C][C]([C])[C][C]C12;141.0915:[C]([C])C([C]([C])[C][C]O[C])=O;161.0962:C=1([C])[C]O[C]2[C][C]([C])[C]([C]C12)[C];179.1064:C=1([C])[C]O[C]2[C]C([C])([C][C]C12)[C]=O;180.1092:C=1([C])[C]O[C]2[C]C([C])([C][C]C12)[C]=O;181.1119:[C]([C])([C])[C]C([C])([C][C]O[C])C([C])=O;219.1372:[C]1[C][C][C]2[C]C3=C([C])[C]O[C]3[C]C2([C])C1=O 234.161979944 CNP0313626 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H5O-2H]+;93.037:[C6H7O-2H]+;95.0482:[C6H8O-H]+;95.0864:[C7H10]+H+;107.0502:[C7H9O-2H]+;111.0452:[C6H8O2-H]+;125.0601:[C7H10O2-H]+;125.0955:[C8H12O]+H+;135.0786:[C9H11O]+;141.0915:[C8H12O2]+H+;161.0962:[C11H15O-2H]+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H17O2]+;219.1372:[C14H19O2]+ UHFFFAOYSA JQEOEYITCFFMNV 232.2776718404616 57.0694_99.9;79.0206_12.4;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 16 35 957 957_CNP0313626 0.7605067481054979 0.7097834648100783 InChI=1S/C15H22O2/c1-9-4-5-10-8-17-14(16)13(10)12-7-15(2,3)6-11(9)12/h7,9-11,13H,4-6,8H2,1-3H3 696.0;348.0;1516.0;696.0;1504.0;796.0;1244.0;1044.0;1416.0;1404.0;696.0;1516.0;696.0;796.0;1060.0 2 57.0694:[C][C][C][C];95.0482:[C]([C])[C]([C])[C][C]=O;95.0864:[C]1[C]C([C])([C])[C]=[C]1;107.0502:[C](=[C][C]([C])[C])[C][C]=O;111.0452:[C]([C])[C]1[C]OC([C]1)=O;123.0439:[C]([C][C])[C]1[C]OC([C]1)=O;125.0601:[C]([C][C])[C]1[C]OC([C]1)=O;125.0955:[C]([C][C][C])[C]([C])[C][C]=O;135.0786:[C]1[C]C([C])([C])[C]=C1[C][C]=O;141.0915:[C]([C][C][C])[C]1[C]OC([C]1)=O;161.0962:[C]([C])[C](C1=[C]C([C])([C])[C][C]1)[C]=O;179.1064:[C]1[C]OC([C]1C2=[C]C([C])([C])[C][C]2)=O;180.1092:[C]1[C]OC([C]1C2=[C]C([C])([C])[C][C]2)=O;181.1119:[C]1[C][C]([C])[C]([C])[C][C]2[C]1[C]OC2=O;219.1372:[C]1[C][C][C]2[C]C([C])([C])[C]=C2[C]3[C]1[C]OC3=O 234.161979944 CNP0320795 C15H22O2 57.0694:[C4H8]+H+;95.0482:[C6H8O-H]+;95.0864:[C7H10]+H+;107.0502:[C7H8O-H]+;111.0452:[C6H8O2-H]+;123.0439:[C7H9O2-2H]+;125.0601:[C7H9O2]+;125.0955:[C8H12O]+H+;135.0786:[C9H11O]+;141.0915:[C8H12O2]+H+;161.0962:[C11H14O-H]+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA FCPQZTGWUINDJM 232.1334357722588 57.0694_99.9;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 15 35 957 957_CNP0320795 0.7615412179616422 0.7095354364690858 InChI=1S/C15H22O2/c1-10-5-4-6-11(2)9-14-13(8-7-10)12(3)15(16)17-14/h6-7,12-14H,4-5,8-9H2,1-3H3 1060.0;348.0;1244.0;1504.0;960.0;1880.0;796.0;1408.0;796.0;1404.0;1516.0;1060.0;1256.0;796.0;696.0;696.0 2 57.0694:[C]([C])[C][C];91.0535:[C]([C][C]=[C][C])[C]=[C];95.0482:C([C])(=[C])[C][C]([C])[O];95.0864:[C]([C][C]=[C][C])[C][C];107.0502:[C]([C])[C]([C]([C])[C]=O)[C];111.0452:[C]1([C])[C]([C])[C]OC1=O;123.0439:[C][C][C]1[C][C]([C])C(=O)O1;125.0601:[C]1([C])[C]([C])[C]([C])OC1=O;125.0955:[C]([C])=C([C])[C][C]([C][C])[O];135.0786:C([C])(=[C])[C][C][C][C]([C])[C]=O;141.0915:[C]([C])[C]1[C]([C])C(=O)O[C]1[C];161.0962:[C]1[C][C]=C([C])[C][C]([C][C][C]=[C]1)[O];179.1064:[C]([C])=C([C])[C][C]1[C]([C])[C]([C])C(=O)O1;180.1092:[C]([C])=C([C])[C][C]1[C]([C])[C]([C])C(=O)O1;181.1119:[C]([C])=C([C])[C][C]1[C]([C])[C]([C])C(=O)O1;219.1372:[C]1[C][C]=C([C])[C][C]2[C]([C][C]=[C]1)[C]([C])C(=O)O2 234.161979944 CNP0173821 C15H22O2 57.0694:[C4H7+H]+H+;91.0535:[C7H9-2H]+;95.0482:[C6H8O-H]+;95.0864:[C7H11]+;107.0502:[C7H9O-2H]+;111.0452:[C6H8O2-H]+;123.0439:[C7H8O2-H]+;125.0601:[C7H10O2-H]+;125.0955:[C8H12O]+H+;135.0786:[C9H12O-H]+;141.0915:[C8H11O2+H]+H+;161.0962:[C11H15O-2H]+;179.1064:[C11H16O2-H]+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA QJRFOUJEGHRZIU 232.0523185388799 57.0694_99.9;91.0535_48.6;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 16 35 957 957_CNP0173821 0.7637802933460986 0.7093490372610894 InChI=1S/C15H22O2/c1-6-13-9(4)14-12(10(5)17-13)7-11(8(2)3)15(14)16/h6,8,10-13H,1,7H2,2-5H3 696.0;1408.0;348.0;1056.0;1656.0;1044.0;1056.0;1156.0;1060.0;796.0;1156.0;1244.0;696.0;796.0;1156.0 2 57.0694:[C]([C])([C])[C];79.0206:[C]1[C][C][C]C1=O;95.0482:[C](=[C])[C](C([C])=[C])[O];95.0864:[C]([C])([C])[C][C][C][C];107.0502:[C]([C])=C1[C][C][C]C1=O;123.0439:[C](=[C])[C](C([C])=[C][C]=O)[O];125.0601:[C](=[C])[C](C([C])=[C][C]=O)[O];125.0955:[C]([C])([C])[C]1[C][C][C]C1=O;135.0786:[C](=[C])[C]1C([C])=[C][C][C]([C])O1;157.121:[C]([C])([C])[C]([C][C][C]([C])[O])[C]=O;161.0962:[C](=[C])[C]1C([C])=[C][C]([C][C])[C]([C])O1;179.1064:[C](=[C])[C]1C([C])=C([C]([C])[C]([C])O1)[C]=O;180.1092:[C](=[C])[C]1C([C])=C([C]([C])[C]([C])O1)[C]=O;181.1119:[C]([C])[C]1[C][C]([C]([C])[O])C(=[C][C])C1=O;219.1372:[C](=[C])[C]1C([C])=C2[C]([C][C]([C][C])C2=O)[C]([C])O1 234.161979944 CNP0223204 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H4O-H]+;95.0482:[C6H7O]+;95.0864:[C7H11]+;107.0502:[C7H7O]+;123.0439:[C7H7O2]+;125.0601:[C7H7O2+H]+H+;125.0955:[C8H11O+H]+H+;135.0786:[C9H12O-H]+;157.121:[C9H15O2+H]+H+;161.0962:[C11H15O-2H]+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA HMUZLZVXSNTNFV 231.99135700522535 57.0694_99.9;79.0206_12.4;95.0482_32.4;95.0864_12.4;107.0502_15.4;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;157.121_10.8;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 15 35 957 957_CNP0223204 0.762334808621715 0.7092488847275599 InChI=1S/C15H22O2/c1-14(2)7-4-8-15(3)11-9-17-13(16)10(11)5-6-12(14)15/h5-6,10-12H,4,7-9H2,1-3H3 696.0;1504.0;348.0;1492.0;1516.0;1416.0;1392.0;696.0;1392.0;1392.0;1416.0;1144.0;1516.0;696.0;796.0;1392.0 2 57.0694:[C]([C])([C])[C];79.0206:[C](=[C][C][C]=O)[C];91.0535:[C]1=[C][C][C][C]([C])[C]1;93.037:[C]=[C][C]([C][C])[C]=O;95.0482:[C]=[C][C]([C][C])[C]=O;95.0864:[C](=[C])[C]C([C])([C])[C];111.0452:[C]=[C][C]1[C][C]OC1=O;123.0439:[C](=[C][C]1[C][C]OC1=O)[C];125.0601:[C]1([C]OC([C]1)=O)[C]([C])[C];135.0786:[C]1=[C][C]([C]([C])[C]([C])[C]1)[C]=O;141.0915:[C]([C])[C]([C])[C]1[C]OC([C]1)=O;161.0962:[C]1=[C][C]([C]([C])C([C])([C][C])[C]1)[C]=O;179.1064:[C]1=[C][C]2[C]([C]OC2=O)C([C])([C][C])[C]1;180.1092:[C]1=[C][C]2[C]([C]OC2=O)C([C])([C][C])[C]1;181.1119:[C](=[C][C]C(=O)O[C])[C]C([C])([C])[C][C];219.1372:[C]1=[C][C]2[C]([C]OC2=O)C3([C])[C][C][C][C]([C])[C]13 234.161979944 CNP0350513 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H4O-H]+;91.0535:[C7H8-H]+;93.037:[C6H6O-H]+;95.0482:[C6H6O]+H+;95.0864:[C7H11]+;111.0452:[C6H6O2]+H+;123.0439:[C7H7O2]+;125.0601:[C7H9O2]+;135.0786:[C9H10O]+H+;141.0915:[C8H11O2+H]+H+;161.0962:[C11H14O-H]+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA LWPYNNASMDSKKZ 231.9586022950044 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;135.0786_10.8;141.0915_11.3;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 16 35 957 957_CNP0350513 0.765519555147741 0.7086364837388134 InChI=1S/C15H22O2/c1-10(2)12-5-6-14(3)15(17-14)7-4-11(9-16)8-13(12)15/h8-10,12-13H,4-7H2,1-3H3 696.0;348.0;1504.0;1392.0;1408.0;1244.0;1404.0;1404.0;1504.0;1144.0;1044.0;796.0;696.0;796.0;1504.0 2 57.0694:[C]([C])([C])[C];93.037:[C]([C]C(=[C])[C]=O)[C];95.0482:[C][C]C(=[C][C])[C]=O;95.0864:[C]([C])([C])[C]([C])[C][C];107.0502:[C]1[C][C][C][C]2C1([C])O2;111.0452:[C]([C]C(=[C])[C]=O)[C][O];123.0439:[C]1[C]C(=[C][C][C]1[O])[C]=O;125.0601:[C]1[C]C(=[C][C][C]1[O])[C]=O;125.0955:[C]1[C][C][C]C2([C])C1([C])O2;135.0786:[C]1[C][C]=[C][C]C12C([C])([C])O2;161.0962:[C]1[C][C][C]2[C]=[C][C][C]C23C1([C])O3;179.1064:[C]([C])C1([C])C2([C][C]C(=[C][C]2)[C]=O)O1;180.1092:[C]([C])C1([C])C2([C][C]C(=[C][C]2)[C]=O)O1;181.1119:[C]1[C]C(=[C][C]([C][C]([C])[C])[C]1[O])[C]=O;219.1372:[C]1[C][C]([C][C])[C]2[C]=C([C][C]C23C1([C])O3)[C]=O 234.161979944 CNP0323748 C15H22O2 57.0694:[C4H8]+H+;93.037:[C6H6O-H]+;95.0482:[C6H7O]+;95.0864:[C7H12-H]+;107.0502:[C7H9O-2H]+;111.0452:[C6H6O2]+H+;123.0439:[C7H7O2]+;125.0601:[C7H7O2+H]+H+;125.0955:[C8H11O+H]+H+;135.0786:[C9H11O]+;161.0962:[C11H14O-H]+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA VSGKEFOPDWWPKC 231.7583176270232 57.0694_99.9;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 15 35 957 957_CNP0323748 0.7585315810848409 0.7086114492797324 InChI=1S/C15H22O2/c1-14(2)7-4-8-15(3)12(14)6-5-11-13(15)10(16)9-17-11/h5,12-13H,4,6-9H2,1-3H3 696.0;1516.0;348.0;1516.0;1416.0;1404.0;696.0;1392.0;1492.0;1392.0;1416.0;1404.0;1516.0;696.0;796.0;1392.0 2 57.0694:[C]([C])([C])[C];79.0206:C([C])([C][C]=[C])=O;93.037:[C][C]=[C][C]C([C])=O;95.0482:[C][C]=[C][C]C([C])=O;95.0864:[C]([C]=[C])[C][C]([C])[C];111.0452:[C][C]=C1[C]C([C]O1)=O;123.0439:C(=[C])([C]([C]=O)[C][C])O[C];125.0601:C(=[C])([C]([C]=O)[C][C])O[C];125.0955:[C]([C]=[C]O[C])[C][C]([C])[C];135.0786:[C]1[C]=[C][C](C([C])=O)[C]([C])[C]1;141.0915:[C][C][C][C]([C])[C]C([C][O])=O;161.0962:[C]1[C]=[C][C](C([C])=O)C([C])([C][C])[C]1;179.1064:[C]1[C]=C2[C](C([C]O2)=O)C([C])([C][C])[C]1;180.1092:[C]1[C]=C2[C](C([C]O2)=O)C([C])([C][C])[C]1;181.1119:[C]([C]=[C]O[C][C]=O)[C]C([C])([C])[C][C];219.1372:[C]1[C]=C2[C](C([C]O2)=O)C3([C])[C][C][C][C]([C])[C]13 234.161979944 CNP0310178 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H4O-H]+;93.037:[C6H6O-H]+;95.0482:[C6H6O]+H+;95.0864:[C7H10]+H+;111.0452:[C6H6O2]+H+;123.0439:[C7H7O2]+;125.0601:[C7H7O2+H]+H+;125.0955:[C8H12O]+H+;135.0786:[C9H10O]+H+;141.0915:[C8H12O2]+H+;161.0962:[C11H14O-H]+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA JJURWYXZUIFCGL 231.75013015114172 57.0694_99.9;79.0206_12.4;93.037_70.2;95.0482_32.4;95.0864_12.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 16 35 957 957_CNP0310178 0.7597450850786988 0.7077707619750886 InChI=1S/C15H22O2/c1-14(2)7-4-8-15(3)11-9-17-13(16)10(11)5-6-12(14)15/h5,11-12H,4,6-9H2,1-3H3 696.0;1504.0;348.0;1492.0;1516.0;1416.0;1392.0;696.0;1392.0;1492.0;1416.0;1392.0;1516.0;696.0;796.0;1392.0 2 57.0694:[C]([C])([C])[C];79.0206:[C]([C]=[C][C]=O)[C];91.0535:[C]1[C]=[C][C][C]([C])[C]1;93.037:[C][C]=C([C][C])[C]=O;95.0482:[C][C]=C([C][C])[C]=O;95.0864:[C]([C]=[C])[C][C]([C])[C];111.0452:[C][C]=C1[C][C]OC1=O;123.0439:C(=[C])([C][C][C])C(=O)O[C];125.0601:C(=[C])([C][C][C])C(=O)O[C];135.0786:[C]1[C]=C([C]([C])[C]([C])[C]1)[C]=O;141.0915:[C][C][C][C]([C])[C][C]O[C]=O;161.0962:[C]1[C]=C([C]([C])C([C])([C][C])[C]1)[C]=O;179.1064:[C]1[C]=C2[C]([C]OC2=O)C([C])([C][C])[C]1;180.1092:[C]1[C]=C2[C]([C]OC2=O)C([C])([C][C])[C]1;181.1119:[C]([C]=[C]C(=O)O[C])[C]C([C])([C])[C][C];219.1372:[C]1[C]=C2[C]([C]OC2=O)C3([C])[C][C][C][C]([C])[C]13 234.161979944 CNP0327606 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H4O-H]+;91.0535:[C7H8-H]+;93.037:[C6H6O-H]+;95.0482:[C6H6O]+H+;95.0864:[C7H10]+H+;111.0452:[C6H6O2]+H+;123.0439:[C7H7O2]+;125.0601:[C7H7O2+H]+H+;135.0786:[C9H10O]+H+;141.0915:[C8H12O2]+H+;161.0962:[C11H14O-H]+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA UMUMRNRVJNFLPT 231.4751848444216 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;135.0786_10.8;141.0915_11.3;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 16 35 957 957_CNP0327606 0.7730142552590635 0.7070264952772047 InChI=1S/C15H22O2/c1-13(2)6-4-7-14(3)8-5-10(12(16)17)11-9-15(11,13)14/h5,11H,4,6-9H2,1-3H3,(H,16,17) 696.0;348.0;1856.0;1392.0;1392.0;1144.0;1392.0;1392.0;1256.0;1492.0;1156.0;1056.0;696.0;796.0;1144.0 2 57.0694:[C]([C])([C])[C];91.0535:[C]([C])[C]([C])[C]1[C][C]1;95.0864:[C]1[C][C]1C([C])([C])[C];111.0452:[C][C]=C([C][C])C(=O)[O];117.0714:[C]1[C]=[C][C]2[C][C]2C1([C])[C];123.0439:[C][C]=C([C][C][C])C(=O)[O];125.0601:[C]([C]=[C]C(=O)[O])[C]([C])[C];135.0786:[C]1[C]=C([C]2[C][C]2[C]1[C])[C]=O;141.0915:[C]([C])[C]([C])[C][C]=[C]C(=O)[O];159.0807:[C]([C])C1([C])[C][C]=C([C]2[C][C]21)[C]=O;161.0962:[C]([C])C1([C])[C][C]=C([C]2[C][C]21)[C]=O;179.1064:[C]([C])C1([C])[C][C]=C([C]2[C][C]21)C(=O)[O];180.1092:[C]([C])C1([C])[C][C]=C([C]2[C][C]21)C(=O)[O];181.1119:[C]([C])C([C])([C])[C]1[C][C]1C(=[C])C(=O)[O];219.1372:[C]1[C][C]C2([C])[C][C]=C([C]3[C]C32[C]1[C])C(=O)[O] 234.161979944 CNP0169154 C15H22O2 57.0694:[C4H8]+H+;91.0535:[C7H9-2H]+;95.0864:[C7H11]+;111.0452:[C6H7O2]+;117.0714:[C9H10-H]+;123.0439:[C7H7O2]+;125.0601:[C7H9O2]+;135.0786:[C9H8O+2H]+H+;141.0915:[C8H11O2+H]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H12O]+H+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA QATLFHOGPLMQHU 231.2317737278258 57.0694_99.9;91.0535_48.6;95.0864_12.4;111.0452_14.3;117.0714_12.4;123.0439_35.1;125.0601_15.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 15 35 957 957_CNP0169154 0.7501708554457976 0.7069721807912417 InChI=1S/C15H22O2/c1-9-5-4-6-15(3)8-13-11(7-12(9)15)10(2)14(16)17-13/h7,9-11,13H,4-6,8H2,1-3H3 696.0;348.0;1504.0;1404.0;1308.0;1880.0;796.0;1392.0;960.0;1504.0;1392.0;1256.0;696.0;796.0;1044.0 2 57.0694:[C]([C])[C][C];93.037:[C]([C])([C][C]=[C])[C]=O;95.0482:[C]([C])([C][C]=[C])[C]=O;95.0864:[C]1[C][C][C]([C])[C][C]1;107.0502:[C]([C])([C]([C])[C][C])[C]=O;111.0452:[C]1([C])[C][C]([C])OC1=O;123.0439:[C]1([C])[C]([C]=[C])[C]OC1=O;125.0601:[C]1([C])[C]([C])[C]([C])OC1=O;135.0786:[C]([C])([C])[C]=[C][C][C]([C])[C]=O;141.0915:[C]([C])C(=O)O[C][C][C]([C])[C];161.0962:[C]1[C][C]C2([C])[C][C]([C][C]=C2[C]1)[O];179.1064:[C]1([C])[C]2[C]=[C]C([C])([C])[C][C]2OC1=O;180.1092:[C]1([C])[C]2[C]=[C]C([C])([C])[C][C]2OC1=O;181.1119:[C][C][C][C]([C])[C][C]1[C][C]([C])C(=O)O1;219.1372:[C]1[C][C]C2([C])[C][C]3[C]([C]=C2[C]1)[C]([C])C(=O)O3 234.161979944 CNP0179514 C15H22O2 57.0694:[C4H8]+H+;93.037:[C6H6O-H]+;95.0482:[C6H6O]+H+;95.0864:[C7H10]+H+;107.0502:[C7H9O-2H]+;111.0452:[C6H8O2-H]+;123.0439:[C7H7O2]+;125.0601:[C7H9O2]+;135.0786:[C9H12O-H]+;141.0915:[C8H12O2]+H+;161.0962:[C11H15O-2H]+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H17O2]+;219.1372:[C14H19O2]+ UHFFFAOYSA UHXFRFWUSTUALX 231.2140102705689 57.0694_99.9;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;135.0786_10.8;141.0915_11.3;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 15 35 957 957_CNP0179514 0.7615388250714898 0.7058334183796119 InChI=1S/C15H22O2/c1-9-5-4-6-11-7-8-12-13(15(9,11)3)10(2)14(16)17-12/h6,9-10,12-13H,4-5,7-8H2,1-3H3 696.0;348.0;1244.0;1504.0;1144.0;796.0;1492.0;796.0;1404.0;1868.0;1404.0;1256.0;696.0;796.0;1392.0 2 57.0694:[C]([C])[C][C];91.0535:[C]1[C][C]=[C][C]([C])[C]1;95.0482:[C]([C])=[C][C][C][C][O];95.0864:[C]1[C][C]=[C][C]([C])[C]1;111.0452:[C]1([C])[C][C]([C])OC1=O;123.0439:[C]([C])=[C][C][C][C]O[C]=O;125.0601:[C]([C])[C]1[C][C]([C])C(=O)O1;125.0955:[C]([C])[C]([C])[C][C]([C])[C]=O;135.0786:[C]1[C][C]C([C])([C][C])[C][C]1[O];141.0915:[C]([C])[C]([C])[C][C]([C])C(=O)[O];161.0962:[C]1[C][C]=C2[C][C][C]([C]C2([C])[C]1)[O];179.1064:[C]1[C]C(=[C])[C]([C])[C]2[C]([C])C(=O)O[C]12;180.1092:[C]1[C]C(=[C])[C]([C])[C]2[C]([C])C(=O)O[C]12;181.1119:[C]([C])([C])[C]([C])[C]1[C]([C])C(=O)O[C]1[C];219.1372:[C]1[C][C]=C2[C][C][C]3[C]([C]([C])C(=O)O3)C2([C])[C]1 234.161979944 CNP0017761 C15H22O2 57.0694:[C4H8]+H+;91.0535:[C7H9-2H]+;95.0482:[C6H8O-H]+;95.0864:[C7H9+H]+H+;111.0452:[C6H8O2-H]+;123.0439:[C7H8O2-H]+;125.0601:[C7H10O2-H]+;125.0955:[C8H12O]+H+;135.0786:[C9H13O-2H]+;141.0915:[C8H12O2]+H+;161.0962:[C11H15O-2H]+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H17O2]+;219.1372:[C14H19O2]+ UHFFFAOYSA JUHMZHQQLBHURI 230.8415800235348 57.0694_99.9;91.0535_48.6;95.0482_32.4;95.0864_12.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 15 35 957 957_CNP0017761 0.7582269712976035 0.7058134379381618 InChI=1S/C15H22O2/c1-8(2)10-4-12-14(3)5-9(14)6-15(12)7-11(10)17-13(15)16/h8-12H,4-7H2,1-3H3 696.0;348.0;1392.0;1504.0;1392.0;1044.0;1144.0;1504.0;1404.0;1392.0;1256.0;696.0;696.0;696.0 2 57.0694:[C]([C])([C])[C];95.0864:[C]([C])C([C])([C])[C][C];107.0502:[C]1([C][C]1[C])[C][C][C]=O;111.0452:[C][C][C]1[C][C]OC1=O;123.0439:[C]1[C][C][C]2[C][C]1OC2=O;125.0601:[C]1[C][C][C]2[C][C]1OC2=O;125.0955:[C]([C])([C])[C]([C][C])[C]([C])[O];135.0786:[C]1[C][C]([C]([C])C1([C])[C])[C]=O;141.0915:[C]([C])([C])[C]([C])[C]([C])O[C]=O;161.0962:[C]12[C]C1([C])[C]3[C][C][C]([C][C]3[C]2)[O];179.1064:[C]12[C]C1([C])[C]([C])C3([C]2)[C][C]OC3=O;180.1092:[C]([C])([C])[C]1[C][C]C2([C])[C][C]1OC2=O;181.1119:[C]([C])([C])[C]1[C][C]C2([C])[C][C]1OC2=O;219.1372:[C]([C])[C]1[C][C]2C3([C])[C][C]3[C]C42[C][C]1OC4=O 234.161979944 CNP0425655 C15H22O2 57.0694:[C4H8]+H+;95.0864:[C7H11]+;107.0502:[C7H8O-H]+;111.0452:[C6H6O2]+H+;123.0439:[C7H7O2]+;125.0601:[C7H7O2+H]+H+;125.0955:[C8H14O-H]+;135.0786:[C9H11O]+;141.0915:[C8H13O2]+;161.0962:[C11H15O-2H]+;179.1064:[C11H14O2]+H+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA PTISNUDEVUCIFZ 230.8350454552446 57.0694_99.9;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 14 35 957 957_CNP0425655 0.7410835227344466 0.7055080502175338 InChI=1S/C15H22O2/c1-9-5-4-6-11-7-13-12(8-15(9,11)3)10(2)14(16)17-13/h6,9-10,12-13H,4-5,7-8H2,1-3H3 696.0;348.0;1244.0;1504.0;1144.0;796.0;1492.0;796.0;1404.0;1868.0;1492.0;1256.0;696.0;796.0;1392.0 2 57.0694:[C]([C])[C][C];91.0535:[C]1[C][C]=[C][C]([C])[C]1;95.0482:[C][C][C]=[C][C][C][O];95.0864:[C]1[C][C]=[C][C]([C])[C]1;111.0452:[C]1([C])[C][C]([C])OC1=O;123.0439:[C]([C])C(=O)O[C][C][C]=[C];125.0601:[C]1([C])[C]([C])[C]([C])OC1=O;125.0955:[C]([C][C]=[C][C][C][O])[C][C];135.0786:[C]([C])C1([C])[C][C][C]([C][C]1)[O];141.0915:[C]1([C])[C]([C][C][C])[C]OC1=O;161.0962:[C]1[C][C]=C2[C][C]([C][C]C2([C])[C]1)[O];179.1064:[C]1([C])[C]2[C][C]([C])C(=[C])[C][C]2OC1=O;180.1092:[C]1([C])[C]2[C][C]([C])C(=[C])[C][C]2OC1=O;181.1119:[C]([C])([C])[C]([C])[C][C]1[C]([C])C(=O)O[C]1;219.1372:[C]1[C][C]=C2[C][C]3[C]([C]C2([C])[C]1)[C]([C])C(=O)O3 234.161979944 CNP0067053 C15H22O2 57.0694:[C4H8]+H+;91.0535:[C7H9-2H]+;95.0482:[C6H8O-H]+;95.0864:[C7H9+H]+H+;111.0452:[C6H8O2-H]+;123.0439:[C7H8O2-H]+;125.0601:[C7H10O2-H]+;125.0955:[C8H12O]+H+;135.0786:[C9H13O-2H]+;141.0915:[C8H11O2+H]+H+;161.0962:[C11H15O-2H]+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H17O2]+;219.1372:[C14H19O2]+ UHFFFAOYSA BEVXVUGJENXHIT 230.73516893748013 57.0694_99.9;91.0535_48.6;95.0482_32.4;95.0864_12.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 15 35 957 957_CNP0067053 0.7599356293203685 0.7053139755509076 InChI=1S/C15H22O2/c1-9-5-4-6-11-7-8-12-10(2)14(16)17-13(12)15(9,11)3/h6,9-10,12-13H,4-5,7-8H2,1-3H3 696.0;348.0;1244.0;1516.0;1144.0;796.0;1592.0;796.0;1668.0;1504.0;1392.0;1256.0;696.0;796.0;1392.0 2 57.0694:[C]([C])[C][C];91.0535:[C]1[C][C]=[C][C]([C])[C]1;95.0482:[C]([C])([C]([C])[C])[C]=O;95.0864:[C]1[C][C]=[C][C]([C])[C]1;111.0452:[C]1([C])[C]([C])[C]OC1=O;123.0439:[C]1([C])[C][C]([C][C])OC1=O;125.0601:[C]([C])[C]1[C]([C])C(=O)O[C]1;125.0955:[C]([C][C])[C]([C])[C]([C])[C][O];135.0786:[C]([C])=[C][C][C][C][C]([C])[C]=O;141.0915:[C]([C])[C]([C])[C]([C])[C]O[C]=O;161.0962:[C]1[C][C]=C2[C][C][C][C](C2([C])[C]1)[O];179.1064:[C]1[C]C(=[C])[C]([C])[C]2[C]1[C]([C])C(=O)O2;180.1092:[C]1[C]C(=[C])[C]([C])[C]2[C]1[C]([C])C(=O)O2;181.1119:[C]([C])([C])[C]([C])[C]1[C]([C])[C]([C])C(=O)O1;219.1372:[C]1[C][C]=C2[C][C][C]3[C]([C])C(=O)O[C]3C2([C])[C]1 234.161979944 CNP0123971 C15H22O2 57.0694:[C4H8]+H+;91.0535:[C7H9-2H]+;95.0482:[C6H8O-H]+;95.0864:[C7H9+H]+H+;111.0452:[C6H8O2-H]+;123.0439:[C7H9O2-2H]+;125.0601:[C7H10O2-H]+;125.0955:[C8H13O]+;135.0786:[C9H12O-H]+;141.0915:[C8H12O2]+H+;161.0962:[C11H15O-2H]+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H17O2]+;219.1372:[C14H19O2]+ UHFFFAOYSA PDQLBZJQPLHGHY 230.671697158559 57.0694_99.9;91.0535_48.6;95.0482_32.4;95.0864_12.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 15 35 957 957_CNP0123971 0.759821000379724 0.704823877984835 InChI=1S/C15H22O2/c1-6-15(5)10-8-13(17-15)11(2)12-7-9-14(3,4)16-12/h6-7,9,13H,1,8,10H2,2-5H3 1072.0;1160.0;348.0;712.0;1068.0;796.0;448.0;808.0;1156.0;1604.0;1256.0;1056.0;808.0;708.0;708.0 2 57.0694:[C]([C])([C])[C];79.0206:[C]1=[C][C]O[C]1[C];95.0482:[C]1=[C][C]OC1([C])[C];95.0864:[C](=[C])[C]([C])[C][C][C];107.0502:[C]1=[C]C(=[C])OC1([C])[C];125.0955:[C]1=[C]C(=[C][C])OC1([C])[C];135.0786:[C]1=[C]C(=C([C])[C])OC1([C])[C];141.0915:[C]1[C][C](C([C])=[C][O])O[C]1[C];157.121:[C][C][C](C([C])=[C]O[C]([C])[C])[O];159.0807:[C](=[C])C1([C])[C][C][C]([C]=[C][C]=[C])O1;161.0962:[C](=[C])C1([C])[C][C][C]([C]=[C][C]=[C])O1;179.1064:[C]1=[C]C(=C([C])[C]([C][C])[O])OC1([C])[C];180.1092:[C]1=[C]C(=C([C])[C]([C][C])[O])OC1([C])[C];181.1119:[C]1=[C]C(=C([C])[C]([C][C])[O])OC1([C])[C];219.1372:[C](=[C])C1([C])[C][C][C]([C]=C2[C]=[C]C([C])([C])O2)O1 234.161979944 CNP0173259 C15H22O2 57.0694:[C4H7+H]+H+;79.0206:[C5H5O-2H]+;95.0482:[C6H8O-H]+;95.0864:[C7H11]+;107.0502:[C7H8O-H]+;125.0955:[C8H11O+H]+H+;135.0786:[C9H12O-H]+;141.0915:[C8H11O2+H]+H+;157.121:[C9H14O2+2H]+H+;159.0807:[C11H13O-2H]+;161.0962:[C11H13O]+;179.1064:[C11H16O2-H]+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA ZFMNPTVNDZBEHA 230.5114116101961 57.0694_99.9;79.0206_12.4;95.0482_32.4;95.0864_12.4;107.0502_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;157.121_10.8;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 15 35 957 957_CNP0173259 0.7466019008403232 0.7044098201606038 InChI=1S/C15H22O2/c1-9-4-6-12-10(2)5-7-13-11(3)14(16)17-15(12,13)8-9/h8,10-13H,4-7H2,1-3H3 696.0;348.0;1504.0;1408.0;1392.0;1408.0;1308.0;1404.0;1504.0;1404.0;1256.0;696.0;696.0;696.0 2 57.0694:[C][C][C][C];95.0482:[C][C]C([C])=[C][C][O];95.0864:[C]([C][C][C])[C][C][C];111.0452:C([C])([C])=[C][C]O[C]=O;123.0439:[C]1([C])[C]([C])[C]([C])OC1=O;125.0601:[C]1([C])[C]([C])[C]([C])OC1=O;125.0955:[C]([C][C][C])[C][C]([C])[C]=O;135.0786:[C]1[C]C([C])=[C]C([C]1)([C][C])[O];141.0915:[C]([C][C][C])[C][C]([C])C(=O)[O];161.0962:[C]1[C][C]=[C]C2([C]1[C]([C])[C][C][C]2)[O];179.1064:[C]1[C]C([C])=[C]C2([C]1)[C][C]([C])C(=O)O2;180.1092:[C]1[C][C]([C])[C]([C])[C]2[C]1[C]([C])C(=O)O2;181.1119:[C]1[C][C]([C])[C]([C])[C]2[C]1[C]([C])C(=O)O2;219.1372:[C]1[C][C]=[C]C23[C]1[C]([C])[C][C][C]3[C]([C])C(=O)O2 234.161979944 CNP0406230 C15H22O2 57.0694:[C4H8]+H+;95.0482:[C6H8O-H]+;95.0864:[C7H12-H]+;111.0452:[C6H6O2]+H+;123.0439:[C7H8O2-H]+;125.0601:[C7H8O2]+H+;125.0955:[C8H13O]+;135.0786:[C9H12O-H]+;141.0915:[C8H13O2]+;161.0962:[C11H15O-2H]+;179.1064:[C11H14O2]+H+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA SXDUGGRDNCRRHY 230.375994725875 57.0694_99.9;95.0482_32.4;95.0864_12.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 14 35 957 957_CNP0406230 0.76604629858251 0.7041908454476101 InChI=1S/C15H22O2/c1-9(2)12-8-13-11(5-6-15(13,4)17)10(3)7-14(12)16/h13,17H,5-8H2,1-4H3 1256.0;1244.0;348.0;1520.0;1244.0;796.0;1392.0;1244.0;696.0;1244.0;1244.0;796.0;796.0;696.0;696.0 2 57.0694:[C]([C])[C][C];79.0206:[C]([C])=[C]C([C])=O;91.0535:[C]1[C][C][C]([C])[C]1[C];93.037:[C]([C])=C([C])C([C])=O;95.0482:C([C])([C])=[C]C([C])=O;95.0864:[C][C]C(=[C][C])[C][C];107.0502:[C]1[C]C(=[C])[C]C1([C])[O];125.0955:[C]1[C]C(=[C][C])[C]C1([C])[O];135.0786:[C]1[C]C(=[C][C])[C]([C])C1([C])[O];159.0807:[C]([C])=C1[C][C]C([C])=C([C])[C]C1=O;161.0962:C([C])([C])=C1[C][C][C]=C([C])[C]C1=O;179.1064:[C]1[C]C(=C([C])[C][C]=O)[C]([C])C1([C])[O];180.1092:[C]1[C]C(=C([C])[C][C]=O)[C]([C])C1([C])[O];181.1119:[C]1[C]C(=C([C])[C][C]=O)[C]([C])C1([C])[O];219.1372:[C]1[C]C2=C([C])[C]C(C([C][C]2C1([C])[O])=[C][C])=O 234.161979944 CNP0181205 C15H22O2 57.0694:[C4H6+2H]+H+;79.0206:[C5H5O-2H]+;91.0535:[C7H9-2H]+;93.037:[C6H7O-2H]+;95.0482:[C6H8O-H]+;95.0864:[C7H10]+H+;107.0502:[C7H9O-2H]+;125.0955:[C8H12O]+H+;135.0786:[C9H13O-2H]+;159.0807:[C11H13O-2H]+;161.0962:[C11H14O-H]+;179.1064:[C11H16O2-H]+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA DAUDFKSHOYLOOB 230.3043794305144 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;125.0955_19.4;135.0786_10.8;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 15 35 957 957_CNP0181205 0.7469174530770453 0.7040003290827113 InChI=1S/C15H22O2/c1-14(2,3)11-7-10(9-16)8-12(13(11)17)15(4,5)6/h7-9,17H,1-6H3 348.0;1572.0;348.0;1784.0;1672.0;1572.0;1672.0;1772.0;896.0;1324.0;1324.0;908.0;708.0;808.0;448.0 2 57.0694:[C]([C])([C])[C];79.0206:c([c])([c][c])[C]=O;91.0535:c([c])([c])C([C])([C])[C];95.0482:c([c])([c][O])[C]([C])[C];95.0864:[c][c][c]C([C])([C])[C];107.0502:[c]([c][c][C]([C])[C])[C]=O;111.0452:c([c])([c][c][c][O])[C]=O;123.0439:c1([c][c]c([c][c]1)[O])[C]=O;125.0955:[c]([c][c]C([C])([C])[C])[C]=O;135.0786:c([c])([c][c]C([C])([C])[C])[C]=O;157.0608:c1([c][c][c]c([c]1)C([C])([C])[C])[C]=O;159.0807:c1([c][c][c]c([c]1)C([C])([C])[C])[C]=O;161.0962:c1([c][c][c]c([c]1)C([C])([C])[C])[C]=O;179.1064:c1([c][c]c(c([c]1)C([C])([C])[C])[O])[C]=O;219.1372:c1([c]c(c(c([c]1)C([C])([C])[C])[O])[C]([C])[C])[C]=O 234.161979944 CNP0303701 C15H22O2 57.0694:[C4H9]+;79.0206:[C5H3O]+;91.0535:[C7H9-2H]+;95.0482:[C6H8O-H]+;95.0864:[C7H10]+H+;107.0502:[C7H8O-H]+;111.0452:[C6H4O2+2H]+H+;123.0439:[C7H4O2+2H]+H+;125.0955:[C8H11O+H]+H+;135.0786:[C9H12O-H]+;157.0608:[C11H11O-2H]+;159.0807:[C11H11O]+;161.0962:[C11H11O+H]+H+;179.1064:[C11H13O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA DOZRDZLFLOODMB 230.2420713879247 57.0694_99.9;79.0206_12.4;91.0535_48.6;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0955_19.4;135.0786_10.8;157.0608_11.1;159.0807_11.9;161.0962_26.2;179.1064_999.0;219.1372_35.1 15 35 957 957_CNP0303701 0.8071183230648048 0.7039246906411499 InChI=1S/C15H22O2/c1-10-4-5-12-11(8-10)9-15(14(12,2)3)6-7-17-13(15)16/h8,11-12H,4-7,9H2,1-3H3 1060.0;348.0;1244.0;1504.0;696.0;1044.0;1244.0;796.0;1416.0;1504.0;696.0;1504.0;796.0;696.0;696.0 2 57.0694:[C][C][C][C];91.0535:[C]1[C][C]=[C][C]([C])[C]1;95.0482:[C]([C])([C])[C]([C])[C]=O;95.0864:[C]1[C]C([C])=[C][C][C]1;111.0452:[C]1[C][C](C(=O)O1)[C][C];123.0439:[C]1[C]C([C])(C(=O)O1)[C][C];125.0601:[C]1[C][C](C(=O)O1)[C]([C])[C];125.0955:[C][C]C([C])([C]=O)[C]([C])[C];135.0786:[C]1[C][C]([C]=O)C([C])([C])[C]1[C];141.0915:[C]1[C]C([C])(C(=O)O1)[C]([C])[C];161.0962:[C]([C])=[C][C]1[C][C]([C]=O)C([C])([C])[C]1;179.1064:[C]1[C]C2([C][C][C]([C])C2([C])[C])C(=O)O1;180.1092:[C]1[C]C2([C][C][C]([C])C2([C])[C])C(=O)O1;181.1119:[C]1[C]C2([C][C][C]([C])C2([C])[C])C(=O)O1;219.1372:[C]1[C][C]=[C][C]2[C]C3([C][C]OC3=O)C([C])([C])[C]12 234.161979944 CNP0224043 C15H22O2 57.0694:[C4H7+H]+H+;91.0535:[C7H9-2H]+;95.0482:[C6H8O-H]+;95.0864:[C7H10]+H+;111.0452:[C6H7O2]+;123.0439:[C7H9O2-2H]+;125.0601:[C7H10O2-H]+;125.0955:[C8H12O]+H+;135.0786:[C9H12O-H]+;141.0915:[C8H12O2]+H+;161.0962:[C11H14O-H]+;179.1064:[C11H16O2-H]+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA LWKYOCBKCDIMKI 230.21733396843467 57.0694_99.9;91.0535_48.6;95.0482_32.4;95.0864_12.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 15 35 957 957_CNP0224043 0.7552363414088478 0.7037372865781342 InChI=1S/C15H22O2/c1-9(2)11-5-7-14(4)8-6-12-10(3)15(14,16)13(11)17-12/h11-13,16H,1,3,5-8H2,2,4H3 1144.0;348.0;1492.0;1404.0;1392.0;1592.0;1392.0;1392.0;1056.0;1404.0;1156.0;696.0;696.0;696.0 2 57.0694:[C]([C])([C])[C];95.0482:[C](=[C])[C]([C]([C])[C])[O];95.0864:[C][C][C](C(=[C])[C])[C];111.0452:[C](=[C])[C]([C]O[C][C])[O];123.0439:[C][C][C]1C(=[C])[C]([C]O1)[O];125.0601:[C][C][C]1C(=[C])[C]([C]O1)[O];125.0955:C(=[C])([C])[C]([C])[C]O[C][C];135.0786:[C]1[C][C]2C(=[C])[C]([C]O2)[C]1[C];141.0915:[C][C][C](C(=[C])[C])[C]([C][O])[O];161.0962:[C]([C])C1([C])[C][C][C]2C(=[C])[C]1[C]O2;179.1064:[C]1[C][C][C]2C3(C(=[C])[C]([C][C][C]13)O2)[O];180.1092:[C]([C])C1([C])[C][C][C]2C(=[C])C1([C]O2)[O];181.1119:[C]([C])C1([C])[C][C][C]2C(=[C])C1([C]O2)[O];219.1372:[C]1[C][C]([C]=[C])[C]2C3(C(=[C])[C]([C][C]C13[C])O2)[O] 234.161979944 CNP0076927 C15H22O2 57.0694:[C4H7+H]+H+;95.0482:[C6H8O-H]+;95.0864:[C7H11]+;111.0452:[C6H7O2]+;123.0439:[C7H9O2-2H]+;125.0601:[C7H9O2]+;125.0955:[C8H12O]+H+;135.0786:[C9H10O]+H+;141.0915:[C8H12O2]+H+;161.0962:[C11H14O-H]+;179.1064:[C11H14O2]+H+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA IMIAOSAKRWYJIZ 230.15604379871064 57.0694_99.9;95.0482_32.4;95.0864_12.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 14 35 957 957_CNP0076927 0.7386887717669742 0.7037301017599954 InChI=1S/C15H22O2/c1-9(2)12-8-13-11(5-6-15(13,4)17)10(3)7-14(12)16/h7,11,13,17H,5-6,8H2,1-4H3 1256.0;1244.0;348.0;1903.0;1408.0;796.0;1056.0;1044.0;960.0;796.0;1244.0;796.0;796.0;696.0;696.0 2 57.0694:[C]([C])[C][C];79.0206:[C]([C])=C([C])[C]=O;91.0535:C([C])([C])=C([C])[C][C];93.037:[C]([C])=C([C])C([C])=O;95.0482:C([C])([C])=C([C])[C]=O;95.0864:[C]1[C][C][C]([C])[C]1[C];107.0502:[C]([C])=[C]C([C]=[C][C])=O;125.0955:[C]1[C][C]([C][C])[C]C1([C])[O];135.0786:C([C])([C])=C([C])C([C]=[C][C])=O;159.0807:[C]([C])=C1[C][C][C]([C])C([C])=[C]C1=O;161.0962:C([C])([C])=C1[C][C][C]C([C])=[C]C1=O;179.1064:[C]1[C][C](C([C])=[C][C]=O)[C]([C])C1([C])[O];180.1092:[C]1[C][C](C([C])=[C][C]=O)[C]([C])C1([C])[O];181.1119:[C]1[C][C](C([C])=[C][C]=O)[C]([C])C1([C])[O];219.1372:[C]1[C][C]2C([C])=[C]C(C([C][C]2C1([C])[O])=[C][C])=O 234.161979944 CNP0217516 C15H22O2 57.0694:[C4H6+2H]+H+;79.0206:[C5H5O-2H]+;91.0535:[C7H9-2H]+;93.037:[C6H6O-H]+;95.0482:[C6H8O-H]+;95.0864:[C7H10]+H+;107.0502:[C7H7O]+;125.0955:[C8H13O]+;135.0786:[C9H12O-H]+;159.0807:[C11H13O-2H]+;161.0962:[C11H14O-H]+;179.1064:[C11H16O2-H]+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA RHBOHEXDGUVIIY 230.15369401655505 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;125.0955_19.4;135.0786_10.8;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 15 35 957 957_CNP0217516 0.7477987772859327 0.7036403144666473 InChI=1S/C15H22O2/c1-8-4-7-12-10(3)15(16)17-14-9(2)5-6-11(8)13(12)14/h5,8,10-14H,4,6-7H2,1-3H3 696.0;348.0;1504.0;1392.0;1392.0;1492.0;1392.0;1404.0;1504.0;1404.0;1256.0;696.0;696.0;696.0 2 57.0694:[C][C][C][C];95.0482:[C]([C])([C]([C])[C])[C]=O;95.0864:[C]1[C][C]([C])[C][C][C]1;111.0452:C([C])(=[C])[C]([C])O[C]=O;123.0439:[C][C]=C([C])[C]([C])O[C]=O;125.0601:C([C])(=[C])[C]OC([C][C])=O;125.0955:[C]([C][C][C])[C][C]([C])[C]=O;135.0786:[C]1[C]=C([C])[C]([C]([C]1)[C][C])[O];141.0915:[C]([C][C][C])[C][C]([C])C(=O)[O];161.0962:[C]1[C]=C([C])[C]([C]2[C]1[C][C][C][C]2)[O];179.1064:[C]1[C]=C([C])[C]2[C]([C]1)[C][C]([C])C(=O)O2;180.1092:[C]1[C][C]([C])[C][C]2[C]1[C]([C])C(=O)O[C]2;181.1119:[C]1[C][C]([C])[C][C]2[C]1[C]([C])C(=O)O[C]2;219.1372:[C]1[C]=C([C])[C]2[C]3[C]1[C][C][C][C]3[C]([C])C(=O)O2 234.161979944 CNP0106003 C15H22O2 57.0694:[C4H8]+H+;95.0482:[C6H8O-H]+;95.0864:[C7H11]+;111.0452:[C6H6O2]+H+;123.0439:[C7H8O2-H]+;125.0601:[C7H9O2]+;125.0955:[C8H13O]+;135.0786:[C9H12O-H]+;141.0915:[C8H13O2]+;161.0962:[C11H15O-2H]+;179.1064:[C11H14O2]+H+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA VCBQFQQHNFVJQI 230.12432923993384 57.0694_99.9;95.0482_32.4;95.0864_12.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 14 35 957 957_CNP0106003 0.7655906249826921 0.7036403144666473 InChI=1S/C15H22O2/c1-8-4-7-12-10(3)15(16)17-14-9(2)5-6-11(8)13(12)14/h8,10-14H,2,4-7H2,1,3H3 696.0;348.0;1504.0;1392.0;1392.0;1492.0;1392.0;1404.0;1504.0;1404.0;1256.0;696.0;696.0;696.0 2 57.0694:[C][C][C][C];95.0482:[C]([C])([C]([C])[C])[C]=O;95.0864:[C]1[C][C]([C])[C][C][C]1;111.0452:[C](=[C])[C]OC([C][C])=O;123.0439:[C](=[C])[C]OC([C]([C])[C])=O;125.0601:C(=[C])([C])[C]OC([C][C])=O;125.0955:[C]([C][C][C])[C][C]([C])[C]=O;135.0786:[C]1[C]C(=[C])[C]([C]([C]1)[C][C])[O];141.0915:[C]([C][C][C])[C][C]([C])C(=O)[O];161.0962:[C]1[C]C(=[C])[C]([C]2[C]1[C][C][C][C]2)[O];179.1064:[C]1[C]C(=[C])[C]2[C]([C]1)[C][C]([C])C(=O)O2;180.1092:[C]1[C][C]([C])[C][C]2[C]1[C]([C])C(=O)O[C]2;181.1119:[C]1[C][C]([C])[C][C]2[C]1[C]([C])C(=O)O[C]2;219.1372:[C]1[C]C(=[C])[C]2[C]3[C]1[C][C][C][C]3[C]([C])C(=O)O2 234.161979944 CNP0180423 C15H22O2 57.0694:[C4H8]+H+;95.0482:[C6H8O-H]+;95.0864:[C7H11]+;111.0452:[C6H7O2]+;123.0439:[C7H8O2-H]+;125.0601:[C7H9O2]+;125.0955:[C8H13O]+;135.0786:[C9H12O-H]+;141.0915:[C8H13O2]+;161.0962:[C11H15O-2H]+;179.1064:[C11H14O2]+H+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA QCZOKYUBABLGDD 230.12432923993384 57.0694_99.9;95.0482_32.4;95.0864_12.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 14 35 957 957_CNP0180423 0.7500352087207424 0.7034637344900252 InChI=1S/C15H22O2/c1-6-15(5)7-11-12(10(4)8-17-11)14(16)13(15)9(2)3/h8-9,13H,6-7H2,1-5H3 696.0;796.0;348.0;796.0;696.0;1244.0;1439.0;696.0;1044.0;1044.0;1244.0;696.0;796.0;1772.0 2 57.0694:[C]([C])([C])[C];79.0206:c1([C])[c]o[c][c]1;93.037:c1([C])[c]oc([C])[c]1;95.0482:c1([C])[c]oc([C])[c]1;95.0864:[C]([C])([C])[C][C]([C])[C];107.0502:c1([C])[c]oc([C])c1[C];123.0439:c1([C])[c]oc([C])c1[C]=O;125.0955:[C]([C])([C])[C]([C]=O)[C]([C])[C];135.0786:c1([C])[c]oc([C][C]([C])[C])[c]1;161.0962:[C]([C])C([C])([C]c1[c]c([C])[c]o1)[C];179.1064:[C]([C])[C]([C])[C]c1c(c([C])[c]o1)[C]=O;180.1092:[C]([C])[C]([C])[C]c1c(c([C])[c]o1)[C]=O;181.1119:[C]([C])([C])[C]1C([c]c([C][C]1[C])o[c])=O;219.1372:[C]([C])([C])[C]1C(c2c([C])[c]oc2[C]C1([C])[C])=O 234.161979944 CNP0307842 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H4O-H]+;93.037:[C6H6O-H]+;95.0482:[C6H6O]+H+;95.0864:[C7H13-2H]+;107.0502:[C7H6O]+H+;123.0439:[C7H6O2]+H+;125.0955:[C8H13O]+;135.0786:[C9H11O]+;161.0962:[C11H15O-2H]+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H14O2+2H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA QUQIBYMETMROHZ 230.06657906865752 57.0694_99.9;79.0206_12.4;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;123.0439_35.1;125.0955_19.4;135.0786_10.8;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 14 35 957 957_CNP0307842 0.7539800976344301 0.7032926636776577 InChI=1S/C15H22O2/c1-10(2)14-8-7-13(6-5-12(4)16)11(3)9-15(14)17/h7,11H,5-6,8-9H2,1-4H3 1191.0;1244.0;348.0;1244.0;1244.0;796.0;1044.0;1244.0;696.0;960.0;1508.0;796.0;796.0;696.0;696.0 2 57.0694:[C][C][C][C];79.0206:[C]([C])=[C]C([C])=O;91.0535:[C]([C]=[C])[C]=C([C])[C];93.037:[C]([C][C]=O)[C]=[C][C];95.0482:[C]([C]C([C])=O)[C]=[C];95.0864:[C][C]=C([C])[C]([C])[C];107.0502:[C]([C])([C][C]=O)C([C])=[C];125.0955:[C]([C]C([C])=O)C(=[C])[C][C];135.0786:[C]1[C]=C([C])[C]([C])[C]C([C]1)=O;141.0915:[C]([C]C([C])=O)[C][C][C][C]=O;161.0962:[C]1[C]=C([C])[C]([C])[C]C(C1=[C][C])=O;179.1064:[C]([C]C([C])=O)C(=[C][C])[C]([C])[C][C]=O;180.1092:[C]([C]C([C])=O)C(=[C][C])[C]([C])[C][C]=O;181.1119:[C]([C]C([C])=O)C(=[C][C])[C]([C])[C][C]=O;219.1372:[C]([C]C([C])=O)C1=[C][C]C(=[C][C])C([C][C]1[C])=O 234.161979944 CNP0117269 C15H22O2 57.0694:[C4H7+H]+H+;79.0206:[C5H5O-2H]+;91.0535:[C7H9-2H]+;93.037:[C6H7O-2H]+;95.0482:[C6H8O-H]+;95.0864:[C7H11]+;107.0502:[C7H9O-2H]+;125.0955:[C8H12O]+H+;135.0786:[C9H11O]+;141.0915:[C8H10O2+2H]+H+;161.0962:[C11H14O-H]+;179.1064:[C11H16O2-H]+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA JWUVBGKPYDWLJC 230.01063065987648 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 15 35 957 957_CNP0117269 0.7337695100268306 0.70289053352083 InChI=1S/C15H22O2/c1-11-7-8-14(15(17)9-11)13(3)6-4-5-12(2)10-16/h5,9-10,13-14H,4,6-8H2,1-3H3 696.0;1244.0;348.0;1291.0;796.0;696.0;796.0;1244.0;348.0;796.0;1160.0;796.0;696.0;696.0 2 57.0694:[C]([C])[C][C];79.0206:[C][C][C]=[C][C]=O;91.0535:[C]1[C]C([C])=[C][C][C]1;93.037:[C]1[C][C]=[C]C([C]1)=O;95.0482:[C]1[C][C]=[C]C([C]1)=O;95.0864:[C]([C][C][C][C])=[C][C];107.0502:[C]([C])=[C]C([C][C][C])=O;125.0955:[C]([C][C][C][C])=C([C])[C]=O;135.0786:[C]1[C][C]=[C]C([C]1[C]([C])[C])=O;161.0962:[C][C][C][C]([C])[C]1[C][C][C]=[C]C1=O;179.1064:[C]([C][C][C]([C])[C]([C])[C]=O)=C([C])[C]=O;180.1092:[C]([C][C][C]([C])[C]([C])[C]=O)=C([C])[C]=O;181.1119:[C]([C][C][C]([C])[C]([C])[C]=O)=C([C])[C]=O;219.1372:[C]([C][C][C]([C])[C]1[C][C][C]=[C]C1=O)=C([C])[C]=O 234.161979944 CNP0166006 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H5O-2H]+;91.0535:[C7H9-2H]+;93.037:[C6H6O-H]+;95.0482:[C6H6O]+H+;95.0864:[C7H12-H]+;107.0502:[C7H9O-2H]+;125.0955:[C8H13O]+;135.0786:[C9H12O-H]+;161.0962:[C11H15O-2H]+;179.1064:[C11H16O2-H]+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA CNPHVDOJCOUUFU 229.8791146982345 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;125.0955_19.4;135.0786_10.8;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 14 35 957 957_CNP0166006 0.733043694240051 0.7016963386413942 InChI=1S/C15H22O2/c1-10-6-7-12-9-13(10)15(12,3)8-4-5-11(2)14(16)17/h5-6,12-13H,4,7-9H2,1-3H3,(H,16,17) 1144.0;908.0;348.0;908.0;708.0;696.0;1244.0;1044.0;1256.0;696.0;1156.0;796.0;696.0;696.0 2 57.0694:[C]([C])[C][C];79.0206:[C]([C])=C([C])[C]=O;93.037:[C]([C][C])=C([C])[C]=O;95.0482:[C]([C][C])=C([C])[C]=O;95.0864:[C]1[C]=C([C])[C][C][C]1;123.0439:[C]([C][C][C][C])=[C]C(=O)[O];125.0601:[C]([C][C][C][C])=[C]C(=O)[O];125.0955:[C]([C][C][C][C])=C([C])[C]=O;141.0915:[C]([C][C][C][C])=C([C])C(=O)[O];161.0962:[C]([C][C]C1([C])[C][C][C]1)=C([C])[C]=O;179.1064:[C]([C][C]C1([C])[C][C][C]1)=C([C])C(=O)[O];180.1092:[C]([C][C]C1([C])[C][C][C]1)=C([C])C(=O)[O];181.1119:[C]([C][C]C1([C])[C][C][C]1)=C([C])C(=O)[O];219.1372:[C]([C][C]C1([C])[C]2[C][C]=[C][C]1[C]2)=C([C])C(=O)[O] 234.161979944 CNP0320575 C15H22O2 57.0694:[C4H7+H]+H+;79.0206:[C5H5O-2H]+;93.037:[C6H7O-2H]+;95.0482:[C6H7O]+;95.0864:[C7H10]+H+;123.0439:[C7H9O2-2H]+;125.0601:[C7H9O2]+;125.0955:[C8H10O+2H]+H+;141.0915:[C8H12O2]+H+;161.0962:[C11H14O-H]+;179.1064:[C11H16O2-H]+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA CTORLPNPQPAKGI 229.488555359945 57.0694_99.9;79.0206_12.4;93.037_70.2;95.0482_32.4;95.0864_12.4;123.0439_35.1;125.0601_15.4;125.0955_19.4;141.0915_11.3;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 14 35 957 957_CNP0320575 0.7385659029920129 0.7000786593222603 InChI=1S/C15H22O2/c1-8(2)11-6-5-9(3)13-12(11)7-10(4)14(16)15(13)17/h5-6,8,10,14-17H,7H2,1-4H3 1324.0;348.0;1144.0;2384.0;2020.0;1672.0;1684.0;1572.0;1044.0;2384.0;1324.0;2020.0;1144.0;1572.0;2384.0;1244.0;796.0;896.0;1224.0;1224.0 2 57.0694:[C]([C])([C])[c];91.0535:[c]1[c]c([C])[c][c][c]1;93.037:[c][c]c([C])[c][C][O];95.0482:[C]([C])[C][c][c][C][O];95.0864:[c]([c][c][C])[c][C][C];107.0502:[C]1([C])[C][c][c][C]([C]1)[O];111.0452:[C]1[C][c][c][C]([C]1[O])[O];117.0714:[c]1[c]c([C])[c][c]c1[C][C];123.0439:[c][c]c([C])[c][C]([C][O])[O];125.0601:[C]1([C])[C][c][c][C]([C]1[O])[O];125.0955:[c]([C])c([c][C][C][C])[C][O];135.0786:[c]1[c]c([C])c(c([C])[c]1)[C][O];141.0915:c([C])([c])[c][C]([C]([C][C])[O])[O];157.121:c([C])([c])[c][C]([C]([C]([C])[C])[O])[O];159.0807:[c]1[c]c([C])c(c([C])c1[C][C])[C][O];161.0962:[c]1[c]c([C])c([c]c1[C]([C])[C])[C][O];179.1064:[c]1[c][c]c2c([C][C]([C])[C]([C]2[O])[O])[c]1;180.1092:[c][c]c([C])c1[c][C][C]([C])[C]([C]1[O])[O];181.1119:[C]([C])([C])[c]c1[C][C]([C])[C]([C]([c]1)[O])[O];219.1372:[c]1[c]c([C])c2c([C][C]([C])[C]([C]2[O])[O])c1[C][C] 234.161979944 CNP0304264 C15H22O2 57.0694:[C4H7+H]+H+;91.0535:[C7H5+H]+H+;93.037:[C6H7O-2H]+;95.0482:[C6H8O-H]+;95.0864:[C7H9+H]+H+;107.0502:[C7H8O-H]+;111.0452:[C6H7O2]+;117.0714:[C9H9]+;123.0439:[C7H9O2-2H]+;125.0601:[C7H10O2-H]+;125.0955:[C8H11O+H]+H+;135.0786:[C9H9O+H]+H+;141.0915:[C8H12O2]+H+;157.121:[C9H14O2+2H]+H+;159.0807:[C11H13O-2H]+;161.0962:[C11H14O-H]+;179.1064:[C11H12O2+2H]+H+;180.1092:[C11H15O2]+H+;181.1119:[C11H17O2]+;219.1372:[C14H19O2]+ UHFFFAOYSA OEBHZESREHLVQJ 228.9594961792993 57.0694_99.9;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;117.0714_12.4;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;157.121_10.8;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 20 35 957 957_CNP0304264 0.7893329299512754 0.699451004306739 InChI=1S/C15H22O2/c1-9-4-5-11-13-10(9)6-12(17)15(13,8-16)7-14(11,2)3/h5,8-10,12-13,17H,4,6-7H2,1-3H3 696.0;348.0;1392.0;1392.0;1592.0;1392.0;1392.0;1392.0;1392.0;1156.0;1056.0;696.0;796.0;1060.0 2 57.0694:[C]([C])([C])[C];95.0864:C(=[C])([C])C([C])([C])[C];111.0452:[C]1[C][C]([C]([C]=O)[C]1)[O];123.0439:[C]1[C][C](C([C])([C]=O)[C]1)[O];125.0601:[C]1[C][C](C([C])([C]=O)[C]1)[O];125.0955:[C]([C][C]([C])[C][C][C][O])=[C];135.0786:C1(=[C])[C][C]([C]C1([C])[C])[C]=O;141.0915:[C]([C])([C]([C][C]([C])[C])[C]=O)[O];159.0807:[C]=1[C][C]([C])[C]2[C][C][C]([C]=O)[C]2[C]1;161.0962:[C]=1[C][C]([C])[C]2[C][C][C]([C]=O)[C]2[C]1;179.1064:[C]=1[C][C]([C])[C]2[C][C]([C]([C]=O)[C]2[C]1)[O];180.1092:[C]=1[C][C]([C])[C]2[C][C]([C]([C]=O)[C]2[C]1)[O];181.1119:[C]1[C][C](C2([C]C([C])([C])[C][C]12)[C]=O)[O];219.1372:[C]=1[C][C][C]2[C][C](C3([C]C([C])([C])C1[C]23)[C]=O)[O] 234.161979944 CNP0357353 C15H22O2 57.0694:[C4H8]+H+;95.0864:[C7H10]+H+;111.0452:[C6H7O2]+;123.0439:[C7H9O2-2H]+;125.0601:[C7H9O2]+;125.0955:[C8H12O]+H+;135.0786:[C9H11O]+;141.0915:[C8H13O2]+;159.0807:[C11H12O-H]+;161.0962:[C11H12O]+H+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA PDQCQIKOOSJLFX 228.75422270864772 57.0694_99.9;95.0864_12.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 14 35 957 957_CNP0357353 0.7399617234903334 0.6979394891068051 InChI=1S/C15H22O2/c1-9-8-11(16)13-14(3,4)12(17)6-7-15(13,5)10(9)2/h8,12-13,17H,2,6-7H2,1,3-5H3 1256.0;1044.0;348.0;1592.0;796.0;696.0;1308.0;1392.0;1856.0;1539.0;1756.0;1044.0;696.0;1308.0;1856.0;1244.0;796.0;1044.0;1044.0;960.0 2 57.0694:[C]([C])([C])[C];79.0206:[C](=[C][C]=O)[C]=[C];91.0535:C([C])(=[C])C(=[C])[C][C];93.037:C([C])(=[C][C]=O)[C]=[C];95.0482:C([C])(=[C][C]=O)[C]=[C];95.0864:[C]([C])C(=[C])[C]([C])[C];107.0502:C([C])(=[C]C([C])=O)[C]=[C];111.0452:[C]([C]=O)C([C])([C])[C][O];117.0714:C1([C])=[C][C][C][C]([C])C1=[C];125.0601:C([C])([C]C([C])([C])[C][O])=O;125.0955:[C]1[C][C]([C]([C])[C][C]1[C])[O];135.0786:C1([C])=[C]C([C][C]([C])C1=[C])=O;141.0915:C([C])([C]C([C])([C])[C]([C])[O])=O;157.121:[C][C][C](C([C])([C])[C]C([C])=O)[O];159.0807:[C]1=[C]C([C]([C]([C])[C])[C]([C])C1=[C])=O;161.0962:[C]([C])C1([C])C(=[C])C([C])=[C]C([C]1)=O;179.1064:[C]1[C][C]([C]([C])[C]([C]=O)C1([C])[C]=[C])[O];180.1092:[C]1[C][C]([C]([C])[C]([C]=O)C1([C])[C]=[C])[O];181.1119:[C]1[C][C](C([C])([C])[C](C([C])=O)[C]1[C])[O];219.1372:[C]1[C][C](C([C])([C])[C]2C([C]=[C]C(=[C])C12[C])=O)[O] 234.161979944 CNP0337992 C15H22O2 57.0694:[C4H6+2H]+H+;79.0206:[C5H3O]+;91.0535:[C7H9-2H]+;93.037:[C6H6O-H]+;95.0482:[C6H6O]+H+;95.0864:[C7H10]+H+;107.0502:[C7H7O]+;111.0452:[C6H9O2-2H]+;117.0714:[C9H10-H]+;125.0601:[C7H10O2-H]+;125.0955:[C8H13O]+;135.0786:[C9H10O]+H+;141.0915:[C8H12O2]+H+;157.121:[C9H14O2+2H]+H+;159.0807:[C11H13O-2H]+;161.0962:[C11H14O-H]+;179.1064:[C11H15O2]+;180.1092:[C11H15O2]+H+;181.1119:[C11H17O2]+;219.1372:[C14H19O2]+ UHFFFAOYSA MGYFDYDNOJDWGH 228.2598843167601 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;117.0714_12.4;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;157.121_10.8;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 20 35 957 957_CNP0337992 0.7421618469489365 0.6975135616165193 InChI=1S/C15H22O2/c1-10(2)14(16)8-6-12(4)13-7-5-11(3)9-15(13)17/h5,7,9-10,12,17H,6,8H2,1-4H3 696.0;1672.0;348.0;808.0;696.0;896.0;1572.0;348.0;708.0;1772.0;1572.0;1572.0;348.0;1772.0;1672.0;896.0;1324.0;1224.0 2 57.0694:[C][C][C][C];79.0206:[c][c][c][c][c][O];91.0535:[c]1[c]c([C])[c][c][c]1;93.037:[c]1[c][c][c]c([c]1)[O];95.0482:[c]1[c][c][c]c([c]1)[O];95.0864:[c]([c])[c][C]([C])[C][C];107.0502:[c]1[c]c([C])[c]c([c]1)[O];117.0714:[c]1[c]c([C])[c][c]c1[C][C];123.0439:[C]([C][C]([C])[c][c][O])[C]=O;125.0601:[C]([C][C]([C])[c][c][O])[C]=O;125.0955:[C]([C][C]([C])[c])C([C][C])=O;135.0786:[c]1[c]c([C])[c]c(c1[C][C])[O];141.0915:[C]([C][C]([C])c([c])[c][O])[C]=O;161.0962:[c]([c]c([C])[c])[c][C]([C])[C][C][C]=O;179.1064:[c]1[c][c][c]c(c1[C]([C])[C][C][C]=O)[O];180.1092:[C]([C][C]([C])c([c])[c][O])C([C]([C])[C])=O;181.1119:[C]([C][C]([C])c([c])[c][O])C([C]([C])[C])=O;219.1372:[c]1[c]c([C])[c]c(c1[C]([C])[C][C]C([C][C])=O)[O] 234.161979944 CNP0221869 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H4O-H]+;91.0535:[C7H5+H]+H+;93.037:[C6H4O]+H+;95.0482:[C6H4O+2H]+H+;95.0864:[C7H10]+H+;107.0502:[C7H7O]+;117.0714:[C9H9]+;123.0439:[C7H9O2-2H]+;125.0601:[C7H9O2]+;125.0955:[C8H12O]+H+;135.0786:[C9H11O]+;141.0915:[C8H10O2+2H]+H+;161.0962:[C11H14O-H]+;179.1064:[C11H12O2+2H]+H+;180.1092:[C11H17O2-H]+;181.1119:[C11H17O2]+;219.1372:[C14H19O2]+ UHFFFAOYSA NJCAREDQTSPWPA 228.1205854789993 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;117.0714_12.4;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 18 35 957 957_CNP0221869 0.8225466020644704 0.6969521171672495 InChI=1S/C15H22O2/c1-10-4-5-11-13(2,9-16)8-14(3)12(17)6-7-15(10,11)14/h6-7,10-11,16H,4-5,8-9H2,1-3H3 696.0;348.0;1492.0;1392.0;1392.0;1492.0;1492.0;1392.0;1392.0;1144.0;796.0;696.0;796.0;1392.0 2 57.0694:[C][C][C][C];93.037:[C](=[C][C]=O)[C][C][C];95.0482:[C]=[C]C([C]([C])[C])=O;95.0864:[C][C][C]([C])[C][C]=[C];107.0502:[C](=[C][C]=O)[C][C]([C])[C];125.0955:[C]([C])C([C])([C][C][C])[C][O];135.0786:[C]1=[C]C(C([C])([C])[C]1[C][C])=O;141.0915:C([C])([C][C]([C])[C]=O)([C][O])[C];159.0807:[C]1=[C]C(C2([C])[C][C]([C])[C]([C])[C]12)=O;161.0962:[C]1[C][C]([C])C2([C]=[C]C([C]2[C])=O)[C]1;179.1064:[C]1=[C]C(C2([C])[C]C([C])([C][O])[C][C]12)=O;180.1092:[C]1=[C]C(C2([C])[C]C([C])([C][O])[C][C]12)=O;181.1119:[C]=[C]C([C]([C])[C]C([C])([C][O])[C][C])=O;219.1372:[C]1[C][C]C23[C]=[C]C(C3([C])[C]C([C])([C][O])[C]12)=O 234.161979944 CNP0316166 C15H22O2 57.0694:[C4H8]+H+;93.037:[C6H6O-H]+;95.0482:[C6H7O]+;95.0864:[C7H10]+H+;107.0502:[C7H8O-H]+;125.0955:[C8H14O-H]+;135.0786:[C9H11O]+;141.0915:[C8H12O2]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H14O-H]+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA NJGZFBDZQNEJEN 227.9369660577732 57.0694_99.9;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 14 35 957 957_CNP0316166 0.7384465076916339 0.696581025320106 InChI=1S/C15H22O2/c1-9(2)12-8-13-11(5-6-15(13,4)17)10(3)7-14(12)16/h11,13,17H,3,5-8H2,1-2,4H3 1256.0;1244.0;348.0;1244.0;796.0;1056.0;1044.0;696.0;796.0;1244.0;796.0;796.0;696.0;696.0 2 57.0694:[C]([C])[C][C];79.0206:[C]([C])=[C]C([C])=O;93.037:[C]([C])=C([C])C([C])=O;95.0482:C([C])([C])=[C]C([C])=O;95.0864:[C]1[C][C][C]([C])[C]1[C];107.0502:[C]([C])=[C]C([C][C]=[C])=O;125.0955:[C]1[C][C]([C]=[C])[C]C1([C])[O];135.0786:C([C])([C])=C([C])C([C][C]=[C])=O;159.0807:[C]([C])=C1[C][C][C]([C])C(=[C])[C]C1=O;161.0962:C([C])([C])=C1[C][C][C]C(=[C])[C]C1=O;179.1064:[C]1[C][C](C(=[C])[C][C]=O)[C]([C])C1([C])[O];180.1092:[C]1[C][C](C(=[C])[C][C]=O)[C]([C])C1([C])[O];181.1119:[C]1[C][C](C(=[C])[C][C]=O)[C]([C])C1([C])[O];219.1372:[C]1[C][C]2C(=[C])[C]C(C([C][C]2C1([C])[O])=[C][C])=O 234.161979944 CNP0214268 C15H22O2 57.0694:[C4H6+2H]+H+;79.0206:[C5H5O-2H]+;93.037:[C6H7O-2H]+;95.0482:[C6H8O-H]+;95.0864:[C7H10]+H+;107.0502:[C7H7O]+;125.0955:[C8H12O]+H+;135.0786:[C9H12O-H]+;159.0807:[C11H13O-2H]+;161.0962:[C11H14O-H]+;179.1064:[C11H16O2-H]+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA ITIGZFMSPAFZAE 227.8156011208096 57.0694_99.9;79.0206_12.4;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;125.0955_19.4;135.0786_10.8;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 14 35 957 957_CNP0214268 0.7383124325197491 0.6965293955811277 InChI=1S/C15H22O2/c1-9-5-4-6-15(3)8-13-11(7-12(9)15)10(2)14(16)17-13/h5,10-13H,4,6-8H2,1-3H3 1492.0;348.0;1244.0;1504.0;1144.0;796.0;1592.0;796.0;1768.0;1504.0;1392.0;1256.0;796.0;696.0;696.0 2 57.0694:[C]([C])([C])[C];91.0535:[C]=1[C][C][C]([C])[C][C]1;95.0482:[C]([C])([C][C][C])[C]=O;95.0864:[C]=1[C][C][C]([C])[C][C]1;111.0452:[C]1([C])[C][C]([C])OC1=O;123.0439:[C]1([C])[C]([C][C])[C]OC1=O;125.0601:[C]1([C])[C]([C])[C]([C])OC1=O;125.0955:[C]([C])[C][C][C][C]([C])[C]=O;135.0786:C([C])(=[C])[C][C][C][C]([C])[C]=O;141.0915:[C]([C])C(=O)O[C][C][C]([C])[C];161.0962:[C]=1[C][C]C2([C])[C][C]([C][C][C]2[C]1)[O];179.1064:[C]1([C])[C]2[C][C]C([C])([C])[C][C]2OC1=O;180.1092:[C]1([C])[C]2[C][C]C([C])([C])[C][C]2OC1=O;181.1119:[C]1([C])[C]2[C][C]C([C])([C])[C][C]2OC1=O;219.1372:[C]=1[C][C]C2([C])[C][C]3[C]([C][C]2[C]1)[C]([C])C(=O)O3 234.161979944 CNP0295257 C15H22O2 57.0694:[C4H7+H]+H+;91.0535:[C7H9-2H]+;95.0482:[C6H8O-H]+;95.0864:[C7H9+H]+H+;111.0452:[C6H8O2-H]+;123.0439:[C7H9O2-2H]+;125.0601:[C7H10O2-H]+;125.0955:[C8H11O+H]+H+;135.0786:[C9H12O-H]+;141.0915:[C8H12O2]+H+;161.0962:[C11H15O-2H]+;179.1064:[C11H16O2-H]+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA TZQBXGMUUIPSOJ 227.7987157053396 57.0694_99.9;91.0535_48.6;95.0482_32.4;95.0864_12.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 15 35 957 957_CNP0295257 0.7497107144723794 0.6946688071675243 InChI=1S/C15H22O2/c1-14(2)6-3-7-15-9-17-13-12(15)10(8-16-13)4-5-11(14)15/h4,11-13H,3,5-9H2,1-2H3 696.0;348.0;1404.0;1392.0;1504.0;1392.0;1392.0;1392.0;1404.0;1404.0;1392.0;1504.0;696.0;796.0;1392.0 2 57.0694:[C]([C])([C])[C];95.0482:[C][C]=C1[C]O[C][C]1;95.0864:[C]([C]=[C])[C][C]([C])[C];107.0502:[C]([C]=C1[C]O[C][C]1)[C];111.0452:C1(=[C])[C]O[C]([C]1)O[C];123.0439:[C](=[C])[C]1[C](O[C])O[C][C]1;125.0601:[C][C]=C1[C]O[C]([C]1)O[C];125.0955:[C]([C]=[C][C][O])[C][C]([C])[C];135.0786:[C]1[C]=C2[C]O[C][C]2[C]([C])[C]1;141.0915:[C][C][C][C]1[C]O[C]([C]1)O[C];161.0962:[C]1[C]=C2[C]O[C][C]2[C]([C][C][C])[C]1;179.1064:[C]1[C]=C2[C]O[C]3[C]2C([C][C])([C]O3)[C]1;180.1092:[C]1[C]=C2[C]O[C]3[C]2C([C][C])([C]O3)[C]1;181.1119:[C]([C]=C1[C]O[C]([C]1)O[C])[C][C]([C])[C];219.1372:[C]1[C]=C2[C]O[C]3[C]2C4([C][C][C][C]([C])[C]14)[C]O3 234.161979944 CNP0110606 C15H22O2 57.0694:[C4H8]+H+;95.0482:[C6H7O]+;95.0864:[C7H10]+H+;107.0502:[C7H8O-H]+;111.0452:[C6H7O2]+;123.0439:[C7H7O2]+;125.0601:[C7H9O2]+;125.0955:[C8H12O]+H+;135.0786:[C9H10O]+H+;141.0915:[C8H12O2]+H+;161.0962:[C11H14O-H]+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA VPPKLPHBKTZWEF 227.19021353190087 57.0694_99.9;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 15 35 957 957_CNP0110606 0.7439849624514666 0.6942545269668253 InChI=1S/C15H22O2/c1-8-3-4-12-10(5-8)9-6-11(9)13-7-17-14(16)15(12,13)2/h8-13H,3-7H2,1-2H3 696.0;348.0;1504.0;796.0;1392.0;1044.0;1144.0;1404.0;1404.0;1404.0;1504.0;696.0;796.0;1144.0 2 57.0694:[C]([C])([C])[C];95.0482:[C]([C])[C][C]([C])[C]=O;95.0864:[C]1[C][C]([C])[C][C][C]1;111.0452:[C]1[C][C]1[C][C]O[C]=O;123.0439:[C]1[C][C]1[C]2[C]OC([C]2)=O;125.0601:[C]1[C][C]1[C]2[C]OC([C]2)=O;125.0955:[C]([C][C][C])[C][C]([C])[C]=O;135.0786:[C]12[C][C]1[C]C([C])([C][C]2)[C]=O;141.0915:[C]([C][C][C])[C][C]([C])C(=O)[O];161.0962:[C]12[C][C]1[C]C([C])([C]([C])[C]2[C])[C]=O;179.1064:[C]12[C][C]1[C]3[C]OC(C3([C])[C]([C])[C]2)=O;180.1092:[C]12[C][C]1[C]3[C]OC(C3([C])[C]([C])[C]2)=O;181.1119:[C]1[C][C][C][C][C]1C2([C])[C][C]OC2=O;219.1372:[C]1[C][C][C][C]2[C]3[C][C]3[C]4[C]OC(C4([C])[C]12)=O 234.161979944 CNP0332694 C15H22O2 57.0694:[C4H8]+H+;95.0482:[C6H8O-H]+;95.0864:[C7H12-H]+;111.0452:[C6H7O2]+;123.0439:[C7H7O2]+;125.0601:[C7H7O2+H]+H+;125.0955:[C8H12O]+H+;135.0786:[C9H10O]+H+;141.0915:[C8H12O2]+H+;161.0962:[C11H14O-H]+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA ZBOYMXKAMDFKCP 227.0547239197465 57.0694_99.9;95.0482_32.4;95.0864_12.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 14 35 957 957_CNP0332694 0.7350115031324365 0.6938379576503096 InChI=1S/C15H22O2/c1-11(8-10-16)5-6-13-12(2)14(17)7-9-15(13,3)4/h5-6,8,16H,7,9-10H2,1-4H3 696.0;1244.0;348.0;1320.0;1044.0;1044.0;1044.0;1044.0;1156.0;896.0;796.0;1156.0;1044.0;696.0;796.0 2 57.0694:[C]([C])([C])[C];79.0206:C([C])(=[C])C([C])=O;91.0535:[C](=[C]C([C])=[C][C])[C];93.037:[C](=[C])[C]=C([C])[C]=O;95.0482:[C][C]C(C([C])=[C])=O;95.0864:[C]([C])=[C]C([C])([C])[C];107.0502:[C](=[C])[C]=C([C])C([C])=O;117.0714:[C](=[C]C([C])=[C][C])[C]=[C][C];125.0955:[C]1[C]C([C]=[C]C1([C])[C])=O;135.0786:[C](=[C]C([C])=[C][C][O])[C]=[C][C];159.0807:[C](=[C]C([C])=[C][C])[C]=C([C])C([C])=O;161.0962:[C](=[C]C([C])=[C])[C]=C([C])C([C][C])=O;179.1064:[C](=[C]C([C])=[C][C][O])[C]=C([C])C([C])=O;180.1092:[C](=[C]C([C])=[C][C][O])[C]=C([C])C([C])=O;219.1372:[C](=[C][C]=[C][C][O])C1=C([C])C([C][C]C1([C])[C])=O 234.161979944 CNP0164178 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H5O-2H]+;91.0535:[C7H7]+;93.037:[C6H5O]+;95.0482:[C6H7O]+;95.0864:[C7H11]+;107.0502:[C7H7O]+;117.0714:[C9H10-H]+;125.0955:[C8H10O+2H]+H+;135.0786:[C9H12O-H]+;159.0807:[C11H12O-H]+;161.0962:[C11H13O]+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA BVUBYYWRFBEIET 226.91848565628408 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;117.0714_12.4;125.0955_19.4;135.0786_10.8;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;219.1372_35.1 15 35 957 957_CNP0164178 0.7347693742208261 0.693324249298386 InChI=1S/C15H22O2/c1-10-5-4-7-15(3)8-6-12(9-13(10)15)11(2)14(16)17/h12-13H,1-2,4-9H2,3H3,(H,16,17) 1144.0;1156.0;348.0;1244.0;1156.0;1056.0;1044.0;1156.0;796.0;796.0;1492.0;1156.0;796.0;696.0;696.0 2 57.0694:[C][C][C][C];79.0206:C(=[C])([C][C])[C]=O;91.0535:[C]1[C][C][C][C]C1=[C];93.037:C(=[C])([C]([C])[C])[C]=O;95.0482:C(=[C])([C]([C])[C])[C]=O;95.0864:[C]1[C][C][C][C][C]1[C];107.0502:[C][C][C]([C])C(=[C])[C]=O;111.0452:C(=[C])([C]([C])[C])C(=O)[O];125.0601:[C][C][C]([C])C(=[C])C(=O)[O];141.0915:[C][C][C]([C][C])C(=[C])C(=O)[O];161.0962:[C]1[C][C]([C][C]C1([C])[C])C(=[C])[C]=O;179.1064:[C]1[C][C]([C][C]C1([C])[C])C(=[C])C(=O)[O];180.1092:[C]1[C][C]([C][C]C1([C])[C])C(=[C])C(=O)[O];181.1119:[C]1[C][C]([C][C]C1([C])[C])C(=[C])C(=O)[O];219.1372:[C]1[C][C][C]2[C][C][C]([C][C]2C1=[C])C(=[C])C(=O)[O] 234.161979944 CNP0215633 C15H22O2 57.0694:[C4H7+H]+H+;79.0206:[C5H4O-H]+;91.0535:[C7H9-2H]+;93.037:[C6H6O-H]+;95.0482:[C6H6O]+H+;95.0864:[C7H11]+;107.0502:[C7H8O-H]+;111.0452:[C6H8O2-H]+;125.0601:[C7H10O2-H]+;141.0915:[C8H11O2+H]+H+;161.0962:[C11H14O-H]+;179.1064:[C11H16O2-H]+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA UJQGVDNQDFTTLZ 226.75047824186956 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;125.0601_15.4;141.0915_11.3;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 15 35 957 957_CNP0215633 0.7328392408339305 0.693005745089088 InChI=1S/C15H22O2/c1-8(2)11-6-14(16)9(3)5-12-10(4)15(17)7-13(11)12/h5,8,10-13H,6-7H2,1-4H3 696.0;1244.0;348.0;1903.0;1244.0;796.0;1492.0;1244.0;960.0;796.0;1244.0;696.0;796.0;1044.0 2 57.0694:[C]([C])([C])[C];79.0206:[C]1[C]C([C][C]1)=O;91.0535:[C]1([C])[C]([C])[C][C][C]1;93.037:C([C])(=[C])C([C][C])=O;95.0482:[C]1([C])[C][C][C]C1=O;95.0864:[C]([C])([C])[C][C]([C])[C];107.0502:[C]1([C])[C][C]([C]C1=O)[C];125.0955:[C]([C])([C])[C][C]C([C][C])=O;135.0786:[C]([C])=[C][C]1[C]([C])C([C][C]1)=O;161.0962:[C]([C])[C]1[C]C(C([C])=[C][C][C]1[C])=O;179.1064:C([C])(=[C][C]1[C]([C])C([C][C]1)=O)C([C])=O;180.1092:C([C])(=[C][C]1[C]([C])C([C][C]1)=O)C([C])=O;181.1119:[C]([C])([C])[C]([C][C]=O)[C][C]C([C][C])=O;219.1372:[C]([C])[C]1[C]C(C([C])=[C][C]2[C]([C])C([C][C]12)=O)=O 234.161979944 CNP0333896 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H5O-2H]+;91.0535:[C7H9-2H]+;93.037:[C6H7O-2H]+;95.0482:[C6H8O-H]+;95.0864:[C7H12-H]+;107.0502:[C7H9O-2H]+;125.0955:[C8H13O]+;135.0786:[C9H12O-H]+;161.0962:[C11H15O-2H]+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H17O2]+;219.1372:[C14H19O2]+ UHFFFAOYSA ROSDDZANWHTUAA 226.64631199951836 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;125.0955_19.4;135.0786_10.8;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 14 35 957 957_CNP0333896 0.7271111438042857 0.6926716215085185 InChI=1S/C15H22O2/c1-14(2)6-3-4-11-8-10-9-15(11,14)7-5-12(10)13(16)17/h5,10-11H,3-4,6-9H2,1-2H3,(H,16,17) 696.0;348.0;1492.0;1392.0;1144.0;1392.0;1392.0;1256.0;1756.0;1156.0;1056.0;696.0;796.0;1392.0 2 57.0694:[C]([C])([C])[C];95.0864:[C]([C])C([C])([C])[C][C];111.0452:[C]([C])([C])C(=[C])C(=O)[O];117.0714:[C]1[C]=[C][C]2[C][C]([C])[C]1[C]2;123.0439:[C]([C][C][C])C(=[C])C(=O)[O];125.0601:[C]([C][C][C])C(=[C])C(=O)[O];135.0786:[C]1[C]=C([C]2[C][C][C]1[C]2)[C]=O;141.0915:[C]([C])[C][C][C]([C])[C]C(=O)[O];159.0807:[C]([C])[C]1[C][C]2[C][C]1[C][C]=C2[C]=O;161.0962:[C]([C])[C]1[C][C]2[C][C]1[C][C]=C2[C]=O;179.1064:[C]([C])[C]1[C][C]2[C][C]1[C][C]=C2C(=O)[O];180.1092:[C]([C])[C]1[C][C]2[C][C]1[C][C]=C2C(=O)[O];181.1119:[C]([C])C([C])([C])[C]([C][C]=[C]C(=O)[O])[C];219.1372:[C]1[C][C][C]([C])C23[C][C]=C([C]([C][C]12)[C]3)C(=O)[O] 234.161979944 CNP0278815 C15H22O2 57.0694:[C4H8]+H+;95.0864:[C7H12-H]+;111.0452:[C6H7O2]+;117.0714:[C9H10-H]+;123.0439:[C7H7O2]+;125.0601:[C7H8O2]+H+;135.0786:[C9H8O+2H]+H+;141.0915:[C8H11O2+H]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H12O]+H+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA MQVGALKWIAYYHR 226.5370374692207 57.0694_99.9;95.0864_12.4;111.0452_14.3;117.0714_12.4;123.0439_35.1;125.0601_15.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 14 35 957 957_CNP0278815 0.7420704944868878 0.6926716215085185 InChI=1S/C15H22O2/c1-8(2)9-6-7-15(3)11-5-4-10(14(16)17)13(15)12(9)11/h4,8-9,11-13H,5-7H2,1-3H3,(H,16,17) 696.0;348.0;1492.0;1392.0;1144.0;1392.0;1392.0;1256.0;1756.0;1156.0;1056.0;696.0;796.0;1392.0 2 57.0694:[C]([C])([C])[C];95.0864:[C]([C])([C])[C][C][C][C];111.0452:C(=[C])([C][C][C])C(=O)[O];117.0714:[C]1[C]=[C][C]2[C][C]1C2([C])[C];123.0439:C(=[C])([C][C][C][C])C(=O)[O];125.0601:C(=[C])([C][C]([C])[C])C(=O)[O];135.0786:[C]1[C]=C([C]2[C][C]1[C]2[C])[C]=O;141.0915:[C]([C])([C])[C][C][C][C]C(=O)[O];159.0807:[C]1[C]=C([C]2[C][C]1C2([C])[C][C])[C]=O;161.0962:[C]1[C]=C([C]2[C][C]1C2([C])[C][C])[C]=O;179.1064:[C]1[C]=C([C]2[C][C]1C2([C])[C][C])C(=O)[O];180.1092:[C]1[C]=C([C]2[C][C]1C2([C])[C][C])C(=O)[O];181.1119:[C][C][C]([C]([C])[C])[C][C]C(=[C])C(=O)[O];219.1372:[C]1[C]=C([C]2[C]3[C]([C][C]C2([C])[C]13)[C][C])C(=O)[O] 234.161979944 CNP0282193 C15H22O2 57.0694:[C4H8]+H+;95.0864:[C7H12-H]+;111.0452:[C6H6O2]+H+;117.0714:[C9H10-H]+;123.0439:[C7H7O2]+;125.0601:[C7H8O2]+H+;135.0786:[C9H8O+2H]+H+;141.0915:[C8H11O2+H]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H12O]+H+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA OWRXXWMFSVYUSF 226.5370374692207 57.0694_99.9;95.0864_12.4;111.0452_14.3;117.0714_12.4;123.0439_35.1;125.0601_15.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 14 35 957 957_CNP0282193 0.7416215333204109 0.6922454449458584 InChI=1S/C15H22O2/c1-10-5-6-12-14(2,3)7-4-8-15(12)11(10)9-17-13(15)16/h11-12H,1,4-9H2,2-3H3 696.0;348.0;1404.0;1392.0;1392.0;1392.0;1404.0;1416.0;1404.0;1516.0;696.0;696.0;696.0 2 57.0694:[C]([C])([C])[C];95.0864:[C]([C]C(=[C])[C][C])[C];111.0452:C(=[C])([C])[C][C]O[C]=O;123.0439:C(=[C])([C])[C][C]C(=O)O[C];125.0601:[C][C][C][C]1[C][C]OC1=O;125.0955:[C]([C][C][C][C]=O)[C]([C])[C];135.0786:[C]1[C]C(=[C])[C]([C])[C]([C]1)[C]=O;141.0915:[C]([C][C][C]C(=O)[O])[C]([C])[C];161.0962:[C]1[C]C(=[C])[C]([C])C([C][C])([C]1)[C]=O;179.1064:[C]1[C]C(=[C])[C]2[C]OC(C2([C][C])[C]1)=O;180.1092:[C]1[C][C]C2([C][C]OC2=O)[C]C1([C])[C];181.1119:[C]1[C][C]C2([C][C]OC2=O)[C]C1([C])[C];219.1372:[C]1[C]C(=[C])[C]2[C]OC(C32[C][C][C][C]([C])[C]13)=O 234.161979944 CNP0411324 C15H22O2 57.0694:[C4H8]+H+;95.0864:[C7H10]+H+;111.0452:[C6H7O2]+;123.0439:[C7H7O2]+;125.0601:[C7H9O2]+;125.0955:[C8H12O]+H+;135.0786:[C9H10O]+H+;141.0915:[C8H12O2]+H+;161.0962:[C11H14O-H]+;179.1064:[C11H14O2]+H+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA SDYJYMBMSYYZIC 226.3976571727773 57.0694_99.9;95.0864_12.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 13 35 957 957_CNP0411324 0.7415114272063196 0.6918476818846359 InChI=1S/C15H22O2/c1-10(2)14-8-7-13(6-5-12(4)16)11(3)9-15(14)17/h9,13H,5-8H2,1-4H3 1144.0;1244.0;348.0;1903.0;1244.0;796.0;1044.0;1044.0;696.0;796.0;796.0;796.0;696.0;696.0 2 57.0694:[C][C][C][C];79.0206:C([C])(=[C][C]=O)[C];91.0535:C([C])([C])=C([C])[C][C];93.037:C([C])(=[C][C]=O)[C][C];95.0482:C([C])([C])=C([C])[C]=O;95.0864:[C][C][C]([C])C([C])=[C];107.0502:[C]([C])=[C]C([C]=[C][C])=O;125.0955:[C]([C]C([C])=O)[C]C([C])=[C];135.0786:C([C])([C])=C([C])C([C]=[C][C])=O;161.0962:[C]1[C][C]([C])C([C])=[C]C(C1=[C][C])=O;179.1064:[C]([C]C([C])=O)[C]([C][C])C([C])=[C][C]=O;180.1092:[C]([C]C([C])=O)[C]([C][C])C([C])=[C][C]=O;181.1119:[C]([C]C([C])=O)[C]([C][C])C([C])=[C][C]=O;219.1372:[C]([C]C([C])=O)[C]1[C][C]C(=[C][C])C([C]=C1[C])=O 234.161979944 CNP0278177 C15H22O2 57.0694:[C4H7+H]+H+;79.0206:[C5H5O-2H]+;91.0535:[C7H9-2H]+;93.037:[C6H7O-2H]+;95.0482:[C6H8O-H]+;95.0864:[C7H11]+;107.0502:[C7H7O]+;125.0955:[C8H12O]+H+;135.0786:[C9H12O-H]+;161.0962:[C11H14O-H]+;179.1064:[C11H16O2-H]+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA XXFPSLVWNRANRW 226.26756946208428 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;125.0955_19.4;135.0786_10.8;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 14 35 957 957_CNP0278177 0.7289220208173633 0.6911202985885807 InChI=1S/C15H22O2/c1-9(2)11-5-6-15(4)10(3)12(7-16)14(11)13(15)8-17/h7-9,11,13-14H,5-6H2,1-4H3 696.0;1592.0;348.0;1044.0;1856.0;1592.0;1392.0;1492.0;1044.0;1044.0;796.0;696.0;796.0;1308.0 2 57.0694:[C]([C])([C])[C];79.0206:[C]([C])=C([C]=O)[C];95.0482:C([C])(=[C][C]=O)[C][C];95.0864:[C][C][C]([C]([C])[C])[C];107.0502:C([C])(=[C][C]=O)[C]([C])[C];123.0439:[C]([C])=C([C]=O)[C][C][C]=O;125.0601:[C]([C])=C([C]=O)[C][C][C]=O;125.0955:[C]([C])([C])[C]([C])[C][C][C]=O;135.0786:C1([C])=[C][C][C]([C]=O)C1([C])[C];161.0962:[C]1[C][C][C]2[C]=C([C])C1([C])[C]2[C]=O;179.1064:[C]([C])C1([C])C([C])=C([C]=O)[C][C]1[C]=O;180.1092:[C]([C])C1([C])C([C])=C([C]=O)[C][C]1[C]=O;181.1119:[C][C][C]([C]([C])[C])[C]([C][C]=O)[C][C]=O;219.1372:[C]1[C][C]([C][C])[C]2C([C]=O)=C([C])C1([C])[C]2[C]=O 234.161979944 CNP0338292 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H5O-2H]+;95.0482:[C6H7O]+;95.0864:[C7H13-2H]+;107.0502:[C7H9O-2H]+;123.0439:[C7H7O2]+;125.0601:[C7H7O2+H]+H+;125.0955:[C8H13O]+;135.0786:[C9H11O]+;161.0962:[C11H14O-H]+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA VQXZGZPEZBQXFZ 226.02968003240895 57.0694_99.9;79.0206_12.4;95.0482_32.4;95.0864_12.4;107.0502_15.4;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 14 35 957 957_CNP0338292 0.7248954522030053 0.6907828676242214 InChI=1S/C15H22O2/c1-9-6-12(16)10(2)15(9,5)11-7-14(3,4)8-13(11)17/h6,10-11H,7-8H2,1-5H3 696.0;1244.0;348.0;1244.0;796.0;1044.0;796.0;448.0;796.0;1244.0;696.0;796.0;1144.0 2 57.0694:[C]([C])([C])[C];79.0206:[C]=[C]C([C][C])=O;93.037:C([C])(=[C][C]=O)[C][C];95.0482:[C]([C])=[C]C([C][C])=O;95.0864:C([C])(=[C])[C]([C])[C][C];107.0502:[C]1=[C]C([C]([C])[C]1[C])=O;125.0955:C1([C])=[C]C([C]([C])[C]1[C])=O;135.0786:C1([C])=[C]C([C]([C])C1([C])[C])=O;161.0962:[C](=[C])[C]([C])[C]1[C]C([C])([C])[C]C1=O;179.1064:C1([C])=[C]C([C]([C])C1([C])[C]C([C])=O)=O;180.1092:C1([C])=[C]C([C]([C])C1([C])[C]C([C])=O)=O;181.1119:[C]1([C]C([C])([C])[C]C1=O)[C]([C])[C][C]=O;219.1372:[C]1=[C]C([C]([C])C1([C])[C]2[C]C([C])([C])[C]C2=O)=O 234.161979944 CNP0264887 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H5O-2H]+;93.037:[C6H7O-2H]+;95.0482:[C6H8O-H]+;95.0864:[C7H11]+;107.0502:[C7H8O-H]+;125.0955:[C8H11O+H]+H+;135.0786:[C9H12O-H]+;161.0962:[C11H15O-2H]+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA QXVKQZFXJUOIBM 225.91932382805072 57.0694_99.9;79.0206_12.4;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;125.0955_19.4;135.0786_10.8;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 13 35 957 957_CNP0264887 0.7253723452999021 0.690615069082134 InChI=1S/C15H22O2/c1-9-4-7-13(11(3)8-16)15(17)14-10(2)5-6-12(9)14/h12-17H,1-8H2 1244.0;712.0;1156.0;1244.0;1044.0;1044.0;1256.0;1592.0;1156.0;1592.0;696.0;796.0;1308.0;1144.0;796.0;696.0;696.0 2 79.0206:[C](=[C])[C]([C])[C][O];91.0535:[C]1[C]C(=[C])[C]([C]1)[C];93.037:[C]([C])[C]([C]=[C])[C][O];95.0482:[C]([C])[C]([C]=[C])[C][O];95.0864:[C]([C])[C]C(=[C])[C][C];107.0502:[C]([C])[C](C(=[C])[C])[C][O];111.0452:C(=[C])([C][O])[C][C]([C])[O];117.0714:[C]1[C]C(=[C])[C]([C]1[C]=[C])[C];125.0601:C(=[C])([C][O])[C]([C])[C]([C])[O];125.0955:[C]([C][C]=[C])[C]C(=[C])[C][O];135.0786:[C]1[C]C(=[C])[C]([C]1[C]=[C])[C][O];141.0915:[C]([C][C])[C](C(=[C])[C][O])[C][O];161.0962:[C]1[C]C(=[C])[C]([C])[C][C]([C]1[C]=[C])[O];179.1064:[C]1[C]C(=[C])[C][C][C]([C]1C(=[C])[C][O])[O];180.1092:[C]1[C]C(=[C])[C][C][C]([C]1C(=[C])[C][O])[O];181.1119:[C]1[C]C(=[C])[C][C][C]([C]1C(=[C])[C][O])[O];219.1372:[C]1[C]C(=[C])[C]2[C]1[C][C][C][C](C(=[C])[C][O])[C]2[O] 234.161979944 CNP0152263 C15H22O2 79.0206:[C5H5O-2H]+;91.0535:[C7H8-H]+;93.037:[C6H7O-2H]+;95.0482:[C6H7O]+;95.0864:[C7H11]+;107.0502:[C7H9O-2H]+;111.0452:[C6H9O2-2H]+;117.0714:[C9H10-H]+;125.0601:[C7H11O2-2H]+;125.0955:[C8H12O]+H+;135.0786:[C9H12O-H]+;141.0915:[C8H12O2]+H+;161.0962:[C11H14O-H]+;179.1064:[C11H16O2-H]+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H20O2-H]+ UHFFFAOYSA WKISBWAEMCVJQO 225.8644456095186 79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;117.0714_12.4;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 17 35 957 957_CNP0152263 0.7233455445134291 0.6904324651638534 InChI=1S/C15H22O2/c1-9(2)11-8-15(4)12(6-5-10(3)16)13(15)7-14(11)17/h12-13H,5-8H2,1-4H3 1191.0;1244.0;348.0;1244.0;796.0;1044.0;1244.0;696.0;960.0;1492.0;796.0;796.0;696.0;696.0 2 57.0694:[C][C][C][C];79.0206:[C]([C])=[C]C([C])=O;93.037:[C]([C])=C([C])C([C])=O;95.0482:C([C])([C])=[C]C([C])=O;95.0864:[C]1([C])[C]([C])C1([C])[C];107.0502:[C]1([C])[C]([C][C]=O)[C]1[C];125.0955:[C]([C]C([C])=O)[C]1[C][C]1[C];135.0786:[C]1[C]C2([C])[C]([C])[C]2[C]C1=O;141.0915:[C]([C]C([C])=O)[C][C][C][C]=O;161.0962:[C]([C])=C1[C]C2([C])[C]([C])[C]2[C]C1=O;179.1064:[C]([C]C([C])=O)[C]1[C]([C][C]=O)C1([C])[C];180.1092:[C]([C]C([C])=O)[C]1[C]([C][C]=O)C1([C])[C];181.1119:[C]([C]C([C])=O)[C]1[C]([C][C]=O)C1([C])[C];219.1372:[C]([C]C([C])=O)[C]1[C]2[C]C(C([C]C12[C])=[C][C])=O 234.161979944 CNP0202874 C15H22O2 57.0694:[C4H7+H]+H+;79.0206:[C5H5O-2H]+;93.037:[C6H7O-2H]+;95.0482:[C6H8O-H]+;95.0864:[C7H11]+;107.0502:[C7H9O-2H]+;125.0955:[C8H12O]+H+;135.0786:[C9H11O]+;141.0915:[C8H11O2+H]+H+;161.0962:[C11H14O-H]+;179.1064:[C11H16O2-H]+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA XBAWTHOTVUOCMB 225.80472531870103 57.0694_99.9;79.0206_12.4;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 14 35 957 957_CNP0202874 0.7243151552412631 0.6898618478780885 InChI=1S/C15H22O2/c1-8(2)13-7-14(17)9(3)11-5-6-12(10(4)16)15(11)13/h8,12-13,15H,5-7H2,1-4H3 696.0;1592.0;348.0;1244.0;1408.0;1044.0;1144.0;1044.0;960.0;796.0;1244.0;696.0;796.0;1392.0 2 57.0694:[C]([C])([C])[C];79.0206:C([C])(=[C])C([C])=O;91.0535:[C]1[C]C(=[C][C])[C][C]1;93.037:[C]1[C][C][C][C]1[C]=O;95.0482:[C][C][C]=C([C])[C]=O;95.0864:[C]1[C]C(=[C][C])[C][C]1;107.0502:C1([C])=[C][C][C][C]C1=O;125.0955:[C]([C])([C])[C][C]C([C][C])=O;135.0786:[C]1[C]C(=[C][C])[C][C]1C([C])=O;161.0962:[C][C]C1=C([C])C([C][C]([C][C])[C]1)=O;179.1064:[C]1[C]C(=C([C])C([C])=O)[C][C]1C([C])=O;180.1092:[C]1[C]C(=C([C])C([C])=O)[C][C]1C([C])=O;181.1119:[C]([C])([C])[C]([C][C]=O)[C][C]([C])C([C])=O;219.1372:[C]1[C]C2=C([C])C([C][C]([C][C])[C]2[C]1C([C])=O)=O 234.161979944 CNP0108064 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H5O-2H]+;91.0535:[C7H9-2H]+;93.037:[C6H6O-H]+;95.0482:[C6H7O]+;95.0864:[C7H9+H]+H+;107.0502:[C7H7O]+;125.0955:[C8H13O]+;135.0786:[C9H12O-H]+;161.0962:[C11H15O-2H]+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H17O2]+;219.1372:[C14H19O2]+ UHFFFAOYSA QBQZETQUVCAZHT 225.61810593740697 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;125.0955_19.4;135.0786_10.8;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 14 35 957 957_CNP0108064 0.7252415213559722 0.6893230807148854 InChI=1S/C15H22O2/c1-10(2)13(7-6-12(4)16)14-9-11(3)5-8-15(14)17/h5,8-10,13,17H,6-7H2,1-4H3 696.0;1672.0;348.0;808.0;696.0;896.0;1572.0;348.0;1772.0;1572.0;1572.0;696.0;1772.0;796.0;896.0;1324.0;1224.0 2 57.0694:[C]([C])([C])[C];79.0206:[c]([c][c][c])[c][O];91.0535:[c]1[c]c([C])[c][c][c]1;93.037:[c]1[c][c][c][c]c1[O];95.0482:[c]1[c][c][c][c]c1[O];95.0864:[C]([C])([C])[C]([C])[c][c];107.0502:[c]1[c]c([C])[c][c]c1[O];123.0439:[C]([C]C([C])=O)[C][c][c][O];125.0601:[C]([C]C([C])=O)[C][c][c][O];125.0955:[C]([C])([C])[C]([C])[c]c([c])[O];135.0786:[c]1[c]c([C])[c]c([C][C])c1[O];141.0915:[C]([C]C([C])=O)[C][c]c([c])[O];161.0962:[c]1[c]c([C])[c]c([C]([C])[C][C])c1[O];179.1064:[C]([C]C([C])=O)[C]c1[c][c][c][c]c1[O];180.1092:[C]([C]C([C])=O)[C]([C]([C])[C])[c]c([c])[O];181.1119:[C]([C]C([C])=O)[C]([C]([C])[C])[c]c([c])[O];219.1372:[C]([C]C([C])=O)[C]([C][C])c1[c]c([C])[c][c]c1[O] 234.161979944 CNP0243489 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H4O-H]+;91.0535:[C7H5+H]+H+;93.037:[C6H4O]+H+;95.0482:[C6H4O+2H]+H+;95.0864:[C7H11]+;107.0502:[C7H7O]+;123.0439:[C7H9O2-2H]+;125.0601:[C7H9O2]+;125.0955:[C8H12O]+H+;135.0786:[C9H10O]+H+;141.0915:[C8H10O2+2H]+H+;161.0962:[C11H14O-H]+;179.1064:[C11H12O2+2H]+H+;180.1092:[C11H17O2-H]+;181.1119:[C11H17O2]+;219.1372:[C14H19O2]+ UHFFFAOYSA UFWXDPOVAJYDEP 225.44190308276723 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 17 35 957 957_CNP0243489 0.8252861516544616 0.6892724511668866 InChI=1S/C15H22O2/c1-8-10-4-5-14(2)6-9-7-15(9,3)12(14)11(10)17-13(8)16/h8-12H,4-7H2,1-3H3 1144.0;348.0;1244.0;1504.0;1144.0;796.0;1492.0;796.0;1404.0;1404.0;1256.0;796.0;696.0;696.0 2 57.0694:[C]([C])([C])[C];91.0535:[C]12[C][C][C]C2([C])[C]1;95.0482:[C]1[C]C1([C])[C][C][O];95.0864:[C]12[C][C][C]C2([C])[C]1;111.0452:[C]1([C])[C]([C])[C]OC1=O;123.0439:[C]1[C]C1([C])[C][C]O[C]=O;125.0601:[C][C][C]1[C]([C])C(=O)O[C]1;125.0955:[C]([C][C][C]([C])[C]=O)[C][C];141.0915:[C]([C][C][C]([C])C(=O)[O])[C][C];161.0962:[C]1[C][C][C]([C]2[C]1[C][C]3[C]C32[C])[O];179.1064:[C]1[C][C]2[C]([C])C(=O)O[C]2[C]C1([C])[C];180.1092:[C]1[C][C]2[C]([C])C(=O)O[C]2[C]C1([C])[C];181.1119:[C]1[C][C]2[C]([C])C(=O)O[C]2[C]C1([C])[C];219.1372:[C]1[C][C]2[C]C(=O)O[C]2[C]3C1([C])[C][C]4[C]C43[C] 234.161979944 CNP0419738 C15H22O2 57.0694:[C4H7+H]+H+;91.0535:[C7H9-2H]+;95.0482:[C6H8O-H]+;95.0864:[C7H9+H]+H+;111.0452:[C6H8O2-H]+;123.0439:[C7H8O2-H]+;125.0601:[C7H10O2-H]+;125.0955:[C8H12O]+H+;141.0915:[C8H12O2]+H+;161.0962:[C11H15O-2H]+;179.1064:[C11H16O2-H]+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA DXIBNMIMMBDQQP 225.42534477800075 57.0694_99.9;91.0535_48.6;95.0482_32.4;95.0864_12.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;141.0915_11.3;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 14 35 957 957_CNP0419738 0.7313829109116484 0.6882514421648079 InChI=1S/C15H22O2/c1-9-5-4-7-15(3)8-6-11-10(2)14(16)17-13(11)12(9)15/h10-13H,1,4-8H2,2-3H3 1492.0;348.0;1244.0;1504.0;1144.0;796.0;1492.0;796.0;1404.0;1404.0;1256.0;796.0;696.0;696.0 2 57.0694:[C]([C])([C])[C];91.0535:[C]1[C][C][C][C]C1=[C];95.0482:[C]([C])C(=[C])[C][C][O];95.0864:[C]1[C][C][C][C]C1=[C];111.0452:[C]1([C])[C]([C])[C]OC1=O;123.0439:[C]([C])C(=[C])[C][C]O[C]=O;125.0601:[C][C][C]1[C]([C])C(=O)O[C]1;125.0955:[C]([C][C][C]([C])[C]=O)[C][C];141.0915:[C]([C][C][C]([C])C(=O)[O])[C][C];161.0962:[C]1[C][C][C]2[C][C][C][C]([C]2C1=[C])[O];179.1064:[C]1[C][C]2[C]([C])C(=O)O[C]2[C]C1([C])[C];180.1092:[C]1[C][C]2[C]([C])C(=O)O[C]2[C]C1([C])[C];181.1119:[C]1[C][C]2[C]([C])C(=O)O[C]2[C]C1([C])[C];219.1372:[C]1[C][C]C2([C])[C][C][C]3[C]C(=O)O[C]3[C]2C1=[C] 234.161979944 CNP0150525 C15H22O2 57.0694:[C4H7+H]+H+;91.0535:[C7H9-2H]+;95.0482:[C6H8O-H]+;95.0864:[C7H9+H]+H+;111.0452:[C6H8O2-H]+;123.0439:[C7H8O2-H]+;125.0601:[C7H10O2-H]+;125.0955:[C8H12O]+H+;141.0915:[C8H12O2]+H+;161.0962:[C11H15O-2H]+;179.1064:[C11H16O2-H]+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA VVFHGZOZXJXSNR 225.09142557678305 57.0694_99.9;91.0535_48.6;95.0482_32.4;95.0864_12.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;141.0915_11.3;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 14 35 957 957_CNP0150525 0.7383379400131381 0.6882514421648079 InChI=1S/C15H22O2/c1-10-11-6-9-14(2)7-4-5-8-15(14,3)12(11)17-13(10)16/h5,8,10-12H,4,6-7,9H2,1-3H3 1492.0;348.0;1244.0;1504.0;1144.0;796.0;1492.0;796.0;1404.0;1404.0;1256.0;796.0;696.0;696.0 2 57.0694:[C]([C])([C])[C];91.0535:[C]=1[C][C][C][C]([C])[C]1;95.0482:[C]([C])=[C][C]([C])[C][O];95.0864:[C]=1[C][C][C][C]([C])[C]1;111.0452:[C]1([C])[C]([C])[C]OC1=O;123.0439:[C]([C])=[C][C]([C])[C]O[C]=O;125.0601:[C][C][C]1[C]([C])C(=O)O[C]1;125.0955:[C]([C][C][C]([C])[C]=O)[C][C];141.0915:[C]([C][C][C]([C])C(=O)[O])[C][C];161.0962:[C]=1[C][C][C]2[C][C][C][C](C2([C])[C]1)[O];179.1064:[C]1[C][C]2[C]([C])C(=O)O[C]2[C]([C])[C]1[C];180.1092:[C]1[C][C]2[C]([C])C(=O)O[C]2[C]([C])[C]1[C];181.1119:[C]1[C][C]2[C]([C])C(=O)O[C]2[C]([C])[C]1[C];219.1372:[C]=1[C][C]C2([C])[C][C][C]3[C]C(=O)O[C]3C2([C])[C]1 234.161979944 CNP0194976 C15H22O2 57.0694:[C4H7+H]+H+;91.0535:[C7H9-2H]+;95.0482:[C6H8O-H]+;95.0864:[C7H9+H]+H+;111.0452:[C6H8O2-H]+;123.0439:[C7H8O2-H]+;125.0601:[C7H10O2-H]+;125.0955:[C8H12O]+H+;141.0915:[C8H12O2]+H+;161.0962:[C11H15O-2H]+;179.1064:[C11H16O2-H]+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA XYRPFQSMNZIRED 225.09142557678305 57.0694_99.9;91.0535_48.6;95.0482_32.4;95.0864_12.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;141.0915_11.3;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 14 35 957 957_CNP0194976 0.7489011946228703 0.6882514421648079 InChI=1S/C15H22O2/c1-9-5-4-7-15(3)8-6-11-10(2)14(16)17-13(11)12(9)15/h5,10-13H,4,6-8H2,1-3H3 1492.0;348.0;1244.0;1504.0;1144.0;796.0;1492.0;796.0;1404.0;1404.0;1256.0;796.0;696.0;696.0 2 57.0694:[C]([C])([C])[C];91.0535:[C]=1[C][C][C]([C])[C][C]1;95.0482:[C]([C])=C([C])[C][C][O];95.0864:[C]=1[C][C][C]([C])[C][C]1;111.0452:[C]1([C])[C]([C])[C]OC1=O;123.0439:[C]([C])=C([C])[C][C]O[C]=O;125.0601:[C][C][C]1[C]([C])C(=O)O[C]1;125.0955:[C]([C][C][C]([C])[C]=O)[C][C];141.0915:[C]([C][C][C]([C])C(=O)[O])[C][C];161.0962:[C]=1[C][C]C2([C])[C][C][C][C]([C]2[C]1)[O];179.1064:[C]1[C][C]2[C]([C])C(=O)O[C]2[C]C1([C])[C];180.1092:[C]1[C][C]2[C]([C])C(=O)O[C]2[C]C1([C])[C];181.1119:[C]1[C][C]2[C]([C])C(=O)O[C]2[C]C1([C])[C];219.1372:[C]=1[C][C]C2([C])[C][C][C]3[C]([C])C(=O)O[C]3[C]2[C]1 234.161979944 CNP0258389 C15H22O2 57.0694:[C4H7+H]+H+;91.0535:[C7H9-2H]+;95.0482:[C6H8O-H]+;95.0864:[C7H9+H]+H+;111.0452:[C6H8O2-H]+;123.0439:[C7H8O2-H]+;125.0601:[C7H10O2-H]+;125.0955:[C8H12O]+H+;141.0915:[C8H12O2]+H+;161.0962:[C11H15O-2H]+;179.1064:[C11H16O2-H]+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA IXDWMLXBELBEAC 225.09142557678305 57.0694_99.9;91.0535_48.6;95.0482_32.4;95.0864_12.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;141.0915_11.3;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 14 35 957 957_CNP0258389 0.7495084645141291 0.6854944500779314 InChI=1S/C15H22O2/c1-9-7-10(16)12-13(2,3)8-14(4)11(17)5-6-15(9,12)14/h5-6,9-10,12,16H,7-8H2,1-4H3 696.0;348.0;1492.0;1392.0;1492.0;1492.0;1392.0;1392.0;1156.0;796.0;696.0;796.0;1392.0 2 57.0694:[C]([C])([C])[C];93.037:[C](=[C][C]=O)[C][C][C];95.0482:[C]=[C]C([C]([C])[C])=O;95.0864:C([C])([C])([C][C][C])[C];107.0502:[C](=[C][C]=O)[C][C]([C])[C];125.0955:C([C])([C])([C][C]([C])[C]=O)[C];135.0786:[C]1=[C]C([C]([C])C1([C][C])[C])=O;159.0807:[C]1=[C]C([C]([C])C12[C]([C])[C][C][C]2)=O;161.0962:[C]1=[C]C(C2([C])[C]C([C])([C])[C][C]12)=O;179.1064:[C]1=[C]C([C]([C])C12[C]([C])[C][C]([C]2)[O])=O;180.1092:[C]1=[C]C([C]([C])C12[C]([C])[C][C]([C]2)[O])=O;181.1119:[C]=[C]C([C]([C])[C]C([C])([C])[C][C][O])=O;219.1372:[C]1=[C]C(C2([C])[C]C([C])([C])[C]3[C]([C][C]C132)[O])=O 234.161979944 CNP0365250 C15H22O2 57.0694:[C4H8]+H+;93.037:[C6H6O-H]+;95.0482:[C6H7O]+;95.0864:[C7H12-H]+;107.0502:[C7H8O-H]+;125.0955:[C8H12O]+H+;135.0786:[C9H10O]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H14O-H]+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA GFYRIASLJUKILU 224.18975615610296 57.0694_99.9;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;125.0955_19.4;135.0786_10.8;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 13 35 957 957_CNP0365250 0.7325611033063544 0.6852320120126414 InChI=1S/C15H22O2/c1-9-4-5-10-14(3)11-8-15(9,10)7-6-13(11,2)17-12(14)16/h9-11H,4-8H2,1-3H3 696.0;348.0;1504.0;1392.0;1392.0;1492.0;1392.0;1404.0;1504.0;1404.0;1516.0;696.0;796.0;1392.0 2 57.0694:[C][C][C][C];95.0482:[C]([C])[C][C]([C])[C]=O;95.0864:[C]([C])([C])[C]([C])[C][C];111.0452:[C]1([C])[C][C]([C])C(=O)O1;123.0439:[C]1([C])[C]C([C])([C])C(=O)O1;125.0601:C1([C])([C])[C][C]([C])C(=O)O1;125.0955:[C]([C][C][C])[C][C]([C])[C]=O;135.0786:[C]1[C][C]([C])[C][C]1[C]([C])[C]=O;141.0915:[C]([C][C][C])[C][C]([C])C(=O)[O];161.0962:[C]1[C][C]([C])[C]2[C][C]1[C]C2([C])[C]=O;179.1064:[C]1[C]C2([C])[C]3[C][C]1[C]C3([C])C(=O)O2;180.1092:[C]1[C]C2([C])[C]3[C][C]1[C]C3([C])C(=O)O2;181.1119:[C]1[C]C([C])([C][C][C]1[C]([C])[C])O[C]=O;219.1372:[C]1[C][C]C23[C][C]C4([C])[C]([C]2)C([C])([C]13)C(=O)O4 234.161979944 CNP0426450 C15H22O2 57.0694:[C4H8]+H+;95.0482:[C6H8O-H]+;95.0864:[C7H11]+;111.0452:[C6H7O2]+;123.0439:[C7H8O2-H]+;125.0601:[C7H9O2]+;125.0955:[C8H12O]+H+;135.0786:[C9H12O-H]+;141.0915:[C8H12O2]+H+;161.0962:[C11H14O-H]+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA WUFIZMHVIQSMPZ 224.1039262476963 57.0694_99.9;95.0482_32.4;95.0864_12.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 14 35 957 957_CNP0426450 0.7294436040973109 0.6851033816263378 InChI=1S/C15H22O2/c1-9-5-4-6-15(3)8-13-11(7-12(9)15)10(2)14(16)17-13/h10-13H,1,4-8H2,2-3H3 1492.0;348.0;1244.0;1504.0;1144.0;796.0;1592.0;796.0;1504.0;1392.0;1256.0;796.0;696.0;696.0 2 57.0694:[C]([C])([C])[C];91.0535:[C]1[C][C][C][C]C1=[C];95.0482:[C]([C])([C][C][C])[C]=O;95.0864:[C]1[C][C][C][C]C1=[C];111.0452:[C]1([C])[C][C]([C])OC1=O;123.0439:[C]1([C])[C]([C][C])[C]OC1=O;125.0601:[C]1([C])[C]([C])[C]([C])OC1=O;135.0786:C(=[C])([C])[C][C][C][C]([C])[C]=O;141.0915:[C]([C])C(=O)O[C][C][C]([C])[C];161.0962:[C]1[C][C][C]2[C][C]([C][C][C]2C1=[C])[O];179.1064:[C]1([C])[C]2[C][C]C([C])([C])[C][C]2OC1=O;180.1092:[C]1([C])[C]2[C][C]C([C])([C])[C][C]2OC1=O;181.1119:[C]1([C])[C]2[C][C]C([C])([C])[C][C]2OC1=O;219.1372:[C]1[C][C]C2([C])[C][C]3[C]([C][C]2C1=[C])[C]C(=O)O3 234.161979944 CNP0193646 C15H22O2 57.0694:[C4H7+H]+H+;91.0535:[C7H9-2H]+;95.0482:[C6H8O-H]+;95.0864:[C7H9+H]+H+;111.0452:[C6H8O2-H]+;123.0439:[C7H9O2-2H]+;125.0601:[C7H10O2-H]+;135.0786:[C9H12O-H]+;141.0915:[C8H12O2]+H+;161.0962:[C11H15O-2H]+;179.1064:[C11H16O2-H]+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA YYJRTJYCOMIDIC 224.06185790573323 57.0694_99.9;91.0535_48.6;95.0482_32.4;95.0864_12.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;135.0786_10.8;141.0915_11.3;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 14 35 957 957_CNP0193646 0.7355253257307164 0.6844480712866439 InChI=1S/C15H22O2/c1-10-5-4-7-15(3)8-6-12(9-13(10)15)11(2)14(16)17/h12H,2,4-9H2,1,3H3,(H,16,17) 1060.0;1156.0;348.0;1244.0;1156.0;1056.0;1144.0;1156.0;796.0;1508.0;1408.0;796.0;1492.0;1520.0;1320.0;960.0;960.0;1044.0 2 57.0694:[C]([C])[C][C];79.0206:C(=[C])([C][C])[C]=O;91.0535:[C]1[C][C][C]([C])[C]=[C]1;93.037:C(=[C])([C]([C])[C])[C]=O;95.0482:C(=[C])([C]([C])[C])[C]=O;95.0864:[C]1[C][C][C]([C])[C]=[C]1;107.0502:[C][C][C]([C])C(=[C])[C]=O;111.0452:C(=[C])([C]([C])[C])C(=O)[O];117.0714:[C]1[C][C]([C][C][C]1[C])[C]=[C];123.0439:C(=[C])([C]([C])[C][C])C(=O)[O];125.0601:[C][C][C]([C])C(=[C])C(=O)[O];141.0915:[C]([C][C]C(=[C])C(=O)[O])[C][C];159.0807:[C]1[C][C]([C][C]C1([C])[C])C(=[C])[C]=O;161.0962:[C]1[C][C]([C][C]C1([C])[C])C(=[C])[C]=O;179.1064:[C]1[C][C]([C][C]C1([C])[C])C(=[C])C(=O)[O];180.1092:[C]1[C][C]([C][C]C1([C])[C])C(=[C])C(=O)[O];181.1119:[C][C][C][C]([C])[C][C][C]C(=[C])C(=O)[O];219.1372:[C]1[C][C]C2([C])[C][C][C]([C]C2=[C]1)C(=[C])C(=O)[O] 234.161979944 CNP0242481 C15H22O2 57.0694:[C4H7+H]+H+;79.0206:[C5H4O-H]+;91.0535:[C7H9-2H]+;93.037:[C6H6O-H]+;95.0482:[C6H6O]+H+;95.0864:[C7H9+H]+H+;107.0502:[C7H8O-H]+;111.0452:[C6H8O2-H]+;117.0714:[C9H11-2H]+;123.0439:[C7H8O2-H]+;125.0601:[C7H10O2-H]+;141.0915:[C8H11O2+H]+H+;159.0807:[C11H13O-2H]+;161.0962:[C11H13O]+;179.1064:[C11H15O2]+;180.1092:[C11H15O2]+H+;181.1119:[C11H17O2]+;219.1372:[C14H19O2]+ UHFFFAOYSA SGZOYHLQNUSAIL 223.84753980987435 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;117.0714_12.4;123.0439_35.1;125.0601_15.4;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 18 35 957 957_CNP0242481 0.7356503829328018 0.6844480712866439 InChI=1S/C15H22O2/c1-11-4-3-8-15(2)9-7-12(10-13(11)15)5-6-14(16)17/h5-6,12H,3-4,7-10H2,1-2H3,(H,16,17) 1060.0;1156.0;348.0;1244.0;1156.0;1056.0;1144.0;1156.0;796.0;1508.0;1408.0;796.0;1492.0;1520.0;1320.0;960.0;960.0;1044.0 2 57.0694:[C]([C])[C][C];79.0206:[C](=[C][C][C])[C]=O;91.0535:[C]1[C][C][C]([C])[C]=[C]1;93.037:[C](=[C][C]([C])[C])[C]=O;95.0482:[C](=[C][C]([C])[C])[C]=O;95.0864:[C]1[C][C][C]([C])[C]=[C]1;107.0502:[C](=[C][C]([C][C])[C])[C]=O;111.0452:[C](=[C][C]([C])[C])C(=O)[O];117.0714:[C]=[C][C]1[C][C][C]([C])[C][C]1;123.0439:[C](=[C][C]([C])[C][C])C(=O)[O];125.0601:[C](=[C][C]([C][C])[C])C(=O)[O];141.0915:[C](=[C][C][C][C][C][C])C(=O)[O];159.0807:[C](=[C][C]1[C][C]C([C])([C])[C][C]1)[C]=O;161.0962:[C](=[C][C]1[C][C]C([C])([C])[C][C]1)[C]=O;179.1064:[C](=[C][C]1[C][C]C([C])([C])[C][C]1)C(=O)[O];180.1092:[C](=[C][C]1[C][C]C([C])([C])[C][C]1)C(=O)[O];181.1119:[C][C][C][C]([C])[C][C][C][C]=[C]C(=O)[O];219.1372:[C]1[C][C]C2([C])[C][C][C]([C]=[C]C(=O)[O])[C]C2=[C]1 234.161979944 CNP0317476 C15H22O2 57.0694:[C4H7+H]+H+;79.0206:[C5H4O-H]+;91.0535:[C7H9-2H]+;93.037:[C6H6O-H]+;95.0482:[C6H6O]+H+;95.0864:[C7H9+H]+H+;107.0502:[C7H8O-H]+;111.0452:[C6H8O2-H]+;117.0714:[C9H11-2H]+;123.0439:[C7H8O2-H]+;125.0601:[C7H10O2-H]+;141.0915:[C8H11O2+H]+H+;159.0807:[C11H13O-2H]+;161.0962:[C11H13O]+;179.1064:[C11H15O2]+;180.1092:[C11H15O2]+H+;181.1119:[C11H17O2]+;219.1372:[C14H19O2]+ UHFFFAOYSA CFUISBDJXHZKJK 223.84753980987435 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;117.0714_12.4;123.0439_35.1;125.0601_15.4;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 18 35 957 957_CNP0317476 0.7292167241924693 0.6840386741275218 InChI=1S/C15H22O2/c1-9-6-11-5-4-10(2)15(11)8-14(3,13(16)17)7-12(9)15/h10-12H,1,4-8H2,2-3H3,(H,16,17) 696.0;348.0;1392.0;1492.0;1244.0;1592.0;1392.0;1392.0;1156.0;1056.0;696.0;796.0;1144.0 2 57.0694:[C][C][C][C];95.0864:[C]([C])([C])[C][C]([C])[C];111.0452:C([C])([C])([C][C])C(=O)[O];117.0714:[C]1[C][C][C]2[C]1[C]C(=[C])[C]2;123.0439:[C]1[C]C([C])([C][C]1)C(=O)[O];125.0601:[C](=[C])[C][C][C]([C])C(=O)[O];141.0915:[C]([C])([C])[C][C][C]([C])C(=O)[O];159.0807:C1(=[C])[C][C][C]2[C]C([C])([C][C]12)[C]=O;161.0962:C1(=[C])[C][C][C]2[C]C([C])([C][C]12)[C]=O;179.1064:C1(=[C])[C][C][C]2[C]C([C])([C][C]12)C(=O)[O];180.1092:C1(=[C])[C][C][C]2[C]C([C])([C][C]12)C(=O)[O];181.1119:[C]1[C][C]C2([C]C([C])([C][C]2)C(=O)[O])[C]1;219.1372:[C]1[C][C]C23[C]C([C])([C][C]3C(=[C])[C][C]12)C(=O)[O] 234.161979944 CNP0356905 C15H22O2 57.0694:[C4H8]+H+;95.0864:[C7H11]+;111.0452:[C6H8O2-H]+;117.0714:[C9H11-2H]+;123.0439:[C7H9O2-2H]+;125.0601:[C7H9O2]+;141.0915:[C8H12O2]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H12O]+H+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA JVNVDDIKCOCXJF 223.71364718789303 57.0694_99.9;95.0864_12.4;111.0452_14.3;117.0714_12.4;123.0439_35.1;125.0601_15.4;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 13 35 957 957_CNP0356905 0.7268308859871031 0.6834280327287684 InChI=1S/C15H22O2/c1-9-4-5-12-11(13(16)17)6-10-7-14(2,3)8-15(9,10)12/h6,9-10,12H,4-5,7-8H2,1-3H3,(H,16,17) 696.0;348.0;1392.0;1044.0;1144.0;1492.0;1392.0;1492.0;1156.0;1056.0;696.0;796.0;1392.0 2 57.0694:[C]([C])([C])[C];95.0864:[C]([C])([C])[C]([C])[C][C];111.0452:[C]([C])[C]C(=[C])C(=O)[O];117.0714:[C]1[C][C]([C])[C]2[C][C]=[C][C]12;123.0439:[C]([C]=C([C][C])C(=O)[O])[C];125.0601:[C]([C]=C([C][C])C(=O)[O])[C];141.0915:[C]([C]=[C]C(=O)[O])[C][C]([C])[C];159.0807:[C]1[C][C]([C])C2([C])[C][C]=C([C]12)[C]=O;161.0962:[C]1[C][C]([C])C2([C])[C][C]=C([C]12)[C]=O;179.1064:[C]1[C][C]([C])C2([C])[C][C]=C([C]12)C(=O)[O];180.1092:[C]1[C][C]([C])C2([C])[C][C]=C([C]12)C(=O)[O];181.1119:[C]([C]=C([C][C])C(=O)[O])[C]C([C])([C])[C];219.1372:[C]1[C][C]C23[C]C([C])([C])[C][C]3[C]=C([C]12)C(=O)[O] 234.161979944 CNP0087190 C15H22O2 57.0694:[C4H8]+H+;95.0864:[C7H11]+;111.0452:[C6H7O2]+;117.0714:[C9H10-H]+;123.0439:[C7H8O2-H]+;125.0601:[C7H8O2]+H+;141.0915:[C8H11O2+H]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H12O]+H+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA DCFDRCCHOOORSB 223.51393799072915 57.0694_99.9;95.0864_12.4;111.0452_14.3;117.0714_12.4;123.0439_35.1;125.0601_15.4;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 13 35 957 957_CNP0087190 0.7347388594301424 0.6833318723678067 InChI=1S/C15H22O2/c1-8(2)10-4-5-11-14-12(7-10)9(3)6-13(14)17-15(11)16/h9-14H,1,4-7H2,2-3H3 1144.0;348.0;1604.0;796.0;1044.0;1044.0;1044.0;1404.0;1504.0;1392.0;696.0;696.0;696.0 2 57.0694:[C][C][C][C];95.0482:[C]1([C])[C][C]([C][C]1)[O];95.0864:[C][C][C]([C])C(=[C])[C];111.0452:[C]1([C])[C][C]([C])OC1=O;123.0439:[C]1[C][C]2[C]([C]C(=O)O2)[C]1;125.0601:[C]([C])[C]1[C][C]([C])OC1=O;125.0955:[C]1([C])[C][C]([C]([C][C])[C]1)[O];135.0786:[C]([C][C]C(=[C])[C])[C]([C])[C]=O;141.0915:[C]([C])[C]C(=O)O[C][C][C][C];179.1064:[C]1[C][C][C][C]2[C][C][C]3[C]2[C]1C(=O)O3;180.1092:[C]([C])[C]1[C]2[C]([C])[C]([C])[C][C]2OC1=O;181.1119:[C]([C])[C]1[C]2[C]([C])[C]([C])[C][C]2OC1=O;219.1372:[C]1[C][C]([C][C]2[C]([C])[C][C]3[C]2[C]1C(=O)O3)[C]=[C] 234.161979944 CNP0346210 C15H22O2 57.0694:[C4H7+H]+H+;95.0482:[C6H9O-2H]+;95.0864:[C7H12-H]+;111.0452:[C6H7O2]+;123.0439:[C7H7O2]+;125.0601:[C7H9O2]+;125.0955:[C8H12O]+H+;135.0786:[C9H12O-H]+;141.0915:[C8H12O2]+H+;179.1064:[C11H14O2]+H+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA RDYUBCVSUYWYDA 223.48248891353612 57.0694_99.9;95.0482_32.4;95.0864_12.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 13 35 957 957_CNP0346210 0.7336405304353849 0.682273496992122 InChI=1S/C15H22O2/c1-13(2)5-4-6-14(3)8-7-9-11(10(8)13)15(9,14)12(16)17/h8-11H,4-7H2,1-3H3,(H,16,17) 696.0;348.0;1492.0;1392.0;1144.0;1392.0;1392.0;1256.0;1156.0;1056.0;696.0;796.0;1392.0 2 57.0694:[C]([C])([C])[C];95.0864:[C]([C])[C]C([C])([C])[C];111.0452:[C]1([C])[C]([C])[C]1C(=O)[O];117.0714:[C]12[C][C]3[C]([C]1)[C]3C2([C])[C];123.0439:[C]1[C][C]2[C]([C]1)[C]2C(=O)[O];125.0601:[C]1[C]C1(C(=O)[O])[C]([C])[C];135.0786:[C]12[C][C]3[C]([C]1)C3([C]=O)[C]2[C];159.0807:[C]([C])C1([C])[C]2[C][C]3[C]([C]2)C31[C]=O;161.0962:[C]([C])C1([C])[C]2[C][C]3[C]([C]2)C31[C]=O;179.1064:[C]([C])C1([C])[C]2[C][C]3[C]([C]2)C31C(=O)[O];180.1092:[C]([C])C1([C])[C]2[C][C]3[C]([C]2)C31C(=O)[O];181.1119:[C]([C])C([C])([C])[C][C]1[C]([C])[C]1C(=O)[O];219.1372:[C]1[C][C]C2([C])[C]3[C][C]4[C]([C]3[C]1[C])C42C(=O)[O] 234.161979944 CNP0204339 C15H22O2 57.0694:[C4H8]+H+;95.0864:[C7H12-H]+;111.0452:[C6H6O2]+H+;117.0714:[C9H10-H]+;123.0439:[C7H7O2]+;125.0601:[C7H8O2]+H+;135.0786:[C9H8O+2H]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H12O]+H+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA NFPKGQOIPZZCMT 223.13634910544667 57.0694_99.9;95.0864_12.4;111.0452_14.3;117.0714_12.4;123.0439_35.1;125.0601_15.4;135.0786_10.8;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 13 35 957 957_CNP0204339 0.7196911999487065 0.682106335266927 InChI=1S/C15H22O2/c1-13(2)9-12-11(10-16)5-4-6-14(3)7-8-15(12,13)17-14/h4-6,12,16H,7-10H2,1-3H3 696.0;348.0;1392.0;1404.0;1404.0;1392.0;1244.0;1504.0;1156.0;1044.0;696.0;796.0;1308.0 2 57.0694:[C]([C])([C])[C];95.0482:[C]([C]=[C])=C([C][O])[C];95.0864:C([C])([C])([C])[C]([C])[C];125.0601:[C]([C]=[C][C]([C])[O])=[C][C][O];125.0955:[C]([C])([C])[C]([C])O[C]([C])[C];135.0786:[C]1[C][C]([C])OC12[C][C][C]2[C];141.0915:[C]([C]=[C]C([C])([C])[O])=[C][C][O];159.0807:[C]=1[C]=[C]C2([C])[C][C][C]([C]C1[C])O2;161.0962:[C]=1[C]=[C]C2([C])[C][C][C]([C]([C])[C]1)O2;179.1064:[C]=1[C]=[C]C2([C])[C][C][C]([C]C1[C][O])O2;180.1092:[C]=1[C]=[C]C2([C])[C][C][C]([C]C1[C][O])O2;181.1119:[C]1[C][C]([C])OC12[C]([C][C]2[C])[C][C][O];219.1372:[C]=1[C]=[C]C2([C])[C][C]C3([C]([C][C]3[C])C1[C][O])O2 234.161979944 CNP0211428 C15H22O2 57.0694:[C4H8]+H+;95.0482:[C6H7O]+;95.0864:[C7H11]+;125.0601:[C7H9O2]+;125.0955:[C8H13O]+;135.0786:[C9H13O-2H]+;141.0915:[C8H11O2+H]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H13O]+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA RWVYJGDLHSWPSM 223.0816791567609 57.0694_99.9;95.0482_32.4;95.0864_12.4;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 13 35 957 957_CNP0211428 0.7371229412325037 0.6818182003360918 InChI=1S/C15H22O2/c1-10-4-3-6-14(2)9-12(13(16)17)11-5-7-15(10,14)8-11/h9-11H,3-8H2,1-2H3,(H,16,17) 696.0;348.0;1392.0;1392.0;1244.0;1492.0;1392.0;1492.0;1156.0;1056.0;696.0;796.0;1392.0 2 57.0694:[C]([C])[C][C];95.0864:[C]1[C][C][C][C]1[C][C];111.0452:[C](=[C][C]([C])[C])C(=O)[O];117.0714:[C]1[C][C]2[C][C]1[C]([C])[C]=[C]2;123.0439:C(=[C][C]([C])[C])([C])C(=O)[O];125.0601:[C]([C])[C]([C])[C]=[C]C(=O)[O];141.0915:[C][C][C][C]([C])[C]=[C]C(=O)[O];159.0807:[C]1[C][C]2[C][C]1C([C])([C])[C]=C2[C]=O;161.0962:[C]1[C][C]2[C][C]1C([C])([C])[C]=C2[C]=O;179.1064:[C]1[C][C]2[C][C]1C([C])([C])[C]=C2C(=O)[O];180.1092:[C]1[C][C]2[C][C]1C([C])([C])[C]=C2C(=O)[O];181.1119:[C]([C])[C]([C])[C]=C([C]([C][C])[C])C(=O)[O];219.1372:[C]1[C][C]C2([C])[C]=C([C]3[C][C]C2([C]3)[C]1)C(=O)[O] 234.161979944 CNP0396468 C15H22O2 57.0694:[C4H8]+H+;95.0864:[C7H11]+;111.0452:[C6H7O2]+;117.0714:[C9H11-2H]+;123.0439:[C7H8O2-H]+;125.0601:[C7H9O2]+;141.0915:[C8H11O2+H]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H12O]+H+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA LJSZMAJFLHJWJE 222.98744513360197 57.0694_99.9;95.0864_12.4;111.0452_14.3;117.0714_12.4;123.0439_35.1;125.0601_15.4;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 13 35 957 957_CNP0396468 0.7356599918025686 0.681709001431154 InChI=1S/C15H22O2/c1-14(2)6-3-4-11-8-12(13(16)17)10-5-7-15(11,14)9-10/h8,10-11H,3-7,9H2,1-2H3,(H,16,17) 696.0;348.0;1492.0;1392.0;1144.0;1492.0;1392.0;1256.0;1156.0;1056.0;696.0;796.0;1392.0 2 57.0694:[C]([C])([C])[C];95.0864:[C]([C])C([C])([C])[C][C];111.0452:[C]([C])([C])C(=[C])C(=O)[O];117.0714:[C]1[C][C]2[C][C]1[C]([C])[C]=[C]2;123.0439:[C]([C])C(=[C][C][C])C(=O)[O];125.0601:[C]([C])C(=[C][C][C])C(=O)[O];135.0786:[C]1[C][C]2[C][C]1[C][C]=C2[C]=O;159.0807:[C]([C])[C]1[C]=C([C]2[C][C][C]1[C]2)[C]=O;161.0962:[C]([C])[C]1[C]=C([C]2[C][C][C]1[C]2)[C]=O;179.1064:[C]([C])[C]1[C]=C([C]2[C][C][C]1[C]2)C(=O)[O];180.1092:[C]([C])[C]1[C]=C([C]2[C][C][C]1[C]2)C(=O)[O];181.1119:[C]([C][C][C]([C])[C])[C][C]=C([C])C(=O)[O];219.1372:[C]1[C][C][C]([C])C23[C][C][C]([C]2)C(=[C][C]13)C(=O)[O] 234.161979944 CNP0220484 C15H22O2 57.0694:[C4H8]+H+;95.0864:[C7H12-H]+;111.0452:[C6H7O2]+;117.0714:[C9H10-H]+;123.0439:[C7H8O2-H]+;125.0601:[C7H8O2]+H+;135.0786:[C9H8O+2H]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H12O]+H+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA KXVCZWQOMYHQSO 222.9517318234975 57.0694_99.9;95.0864_12.4;111.0452_14.3;117.0714_12.4;123.0439_35.1;125.0601_15.4;135.0786_10.8;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 13 35 957 957_CNP0220484 0.7355954941789985 0.6815962880932644 InChI=1S/C15H22O2/c1-14(2)11-5-4-6-15(3)13(17-15)8-10(9-16)7-12(11)14/h7,9,11-13H,4-6,8H2,1-3H3 1144.0;1492.0;348.0;1244.0;1244.0;1044.0;796.0;1044.0;960.0;796.0;696.0;1144.0;796.0;1060.0;1244.0;1044.0;1044.0;1144.0 2 57.0694:[C]([C][C])[C];79.0206:[C](=[C][C][C])[C]=O;91.0535:[C]=[C][C]1[C]C1([C])[C];93.037:[C](=[C])[C][C]1[C]([C])O1;95.0482:[C](=[C])[C][C]1[C]([C])O1;95.0864:[C]([C])[C]1[C]C1([C])[C];107.0502:[C](=[C][C]1[C][C]1[C])[C]=O;111.0452:[C]([C][C]1[C]([C])O1)[C]=O;123.0439:C(=[C])([C][C]1[C]([C])O1)[C]=O;125.0601:C(=[C])([C][C]1[C]([C])O1)[C]=O;125.0955:[C]([C])C1([C])[C]([C][C]=[C])O1;135.0786:[C](=[C][C]1[C]([C])C1([C])[C])[C]=O;141.0915:[C]([C])C1([C])[C]([C][C][C]=O)O1;161.0962:[C](=[C][C]1[C]C1([C])[C])[C][C]2[C]([C])O2;179.1064:[C][C][C]C1([C])[C]([C]C(=[C][C])[C]=O)O1;180.1092:[C][C][C]C1([C])[C]([C]C(=[C][C])[C]=O)O1;181.1119:[C][C][C]C1([C])[C]([C]C(=[C][C])[C]=O)O1;219.1372:[C]1[C][C]C2([C])[C]([C]C(=[C][C]3[C]1[C]3[C])[C]=O)O2 234.161979944 CNP0342255 C15H22O2 57.0694:[C4H7+H]+H+;79.0206:[C5H4O-H]+;91.0535:[C7H9-2H]+;93.037:[C6H7O-2H]+;95.0482:[C6H7O]+;95.0864:[C7H12-H]+;107.0502:[C7H7O]+;111.0452:[C6H7O2]+;123.0439:[C7H8O2-H]+;125.0601:[C7H8O2]+H+;125.0955:[C8H11O+H]+H+;135.0786:[C9H12O-H]+;141.0915:[C8H11O2+H]+H+;161.0962:[C11H15O-2H]+;179.1064:[C11H15O2]+;180.1092:[C11H15O2]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA FSJLFSAGQWYUAY 222.9148691242676 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 18 35 957 957_CNP0342255 0.7409669636662506 0.6810986653907682 InChI=1S/C15H22O2/c1-13(2)8-12(17)15-7-5-11(16)14(3,9-15)6-4-10(13)15/h10H,4-9H2,1-3H3 696.0;348.0;1492.0;1592.0;1392.0;1492.0;1392.0;1144.0;1044.0;1244.0;696.0;796.0;1392.0 2 57.0694:[C]([C])([C])[C];95.0482:[C]([C])[C]([C])C([C])=O;107.0502:C1([C]C([C])([C])[C][C]1)=O;111.0452:[C]([C][C]=O)[C]([C])[C]=O;123.0439:[C]([C][C]=O)[C]([C])C([C])=O;125.0601:[C]([C][C]=O)[C]([C])C([C])=O;125.0955:C1([C]C([C])([C])[C][C]1[C])=O;135.0786:[C]1[C][C][C]2[C][C]C([C]1[C]2)=O;161.0962:[C]1[C][C]2[C]([C])[C]C([C]2[C][C]1[C])=O;179.1064:[C]1[C][C]C2([C][C]C(C1([C])[C]2)=O)[C]=O;180.1092:[C]1[C][C]C2([C][C]C(C1([C])[C]2)=O)[C]=O;181.1119:[C]([C][C]C([C])([C])[C][C]=O)[C]([C])[C]=O;219.1372:[C]1[C][C]2[C]([C])[C]C(C32[C][C]C(C1([C])[C]3)=O)=O 234.161979944 CNP0237428 C15H22O2 57.0694:[C4H8]+H+;95.0482:[C6H8O-H]+;107.0502:[C7H9O-2H]+;111.0452:[C6H6O2]+H+;123.0439:[C7H8O2-H]+;125.0601:[C7H8O2]+H+;125.0955:[C8H11O+H]+H+;135.0786:[C9H11O]+;161.0962:[C11H15O-2H]+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA FGHWBFRAAVLHJZ 222.7521224932516 57.0694_99.9;95.0482_32.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 13 35 957 957_CNP0237428 0.7114404918162085 0.680626472269843 InChI=1S/C15H22O2/c1-8(2)11-6-13-10(4)14(16)7-12(13)9(3)5-15(11)17/h6,8-9,12,15,17H,5,7H2,1-4H3 1060.0;1044.0;348.0;1703.0;796.0;696.0;1056.0;960.0;1903.0;1044.0;796.0;1244.0;796.0;896.0;960.0;1060.0 2 57.0694:[C]([C])([C])[C];79.0206:[C]1[C]C([C]=[C]1)=O;91.0535:C1([C])=C([C])[C][C][C]1;93.037:C1([C])=[C][C][C]C1=O;95.0482:C1([C])=[C][C][C]C1=O;95.0864:[C]([C])([C])C(=[C])[C][C];107.0502:C1([C])=C([C])[C][C]C1=O;117.0714:[C]([C])[C]1[C][C]C([C])=C1[C];125.0955:[C]([C])C(=[C])[C]([C][C][C])[O];135.0786:[C]([C])([C])[C]1[C]C(C([C])=[C]1)=O;159.0807:[C]([C])([C])[C]1[C]C(C([C])=C1[C]=[C])=O;161.0962:[C]([C])([C])[C]=[C]C1=C([C])C([C][C]1)=O;179.1064:[C]1[C][C]([C]=[C]C2=C([C])C([C][C]12)=O)[O];180.1092:[C]([C])([C][C][O])[C]1[C]C(C([C])=C1[C])=O;181.1119:[C]([C])([C][C][O])[C]1[C]C(C([C])=C1[C])=O;219.1372:[C]([C])C1=[C]C2=C([C])C([C][C]2[C]([C])[C][C]1[O])=O 234.161979944 CNP0361856 C15H22O2 57.0694:[C4H7+H]+H+;79.0206:[C5H3O]+;91.0535:[C7H7]+;93.037:[C6H6O-H]+;95.0482:[C6H6O]+H+;95.0864:[C7H10]+H+;107.0502:[C7H7O]+;117.0714:[C9H11-2H]+;125.0955:[C8H13O]+;135.0786:[C9H12O-H]+;159.0807:[C11H13O-2H]+;161.0962:[C11H14O-H]+;179.1064:[C11H12O2+2H]+H+;180.1092:[C11H15O2]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA CYDOPCBUSSJNHM 222.59769256223348 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;117.0714_12.4;125.0955_19.4;135.0786_10.8;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 16 35 957 957_CNP0361856 0.7357885012791182 0.6800855275360734 InChI=1S/C15H22O2/c1-15(2)13-8-6-11(10-16)4-3-5-12(17)7-9-14(13)15/h4,7,9,13-14,16H,3,5-6,8,10H2,1-2H3 1492.0;1144.0;348.0;1244.0;1144.0;960.0;696.0;1044.0;796.0;796.0;1256.0;796.0;696.0;1244.0;1044.0;1044.0;1044.0;1144.0 2 57.0694:[C]([C])([C])[C];79.0206:[C]([C][C][C]=O)=[C];91.0535:[C](=[C])[C]1[C]([C])[C]1[C];93.037:[C]([C][C][C]=O)=[C][C];95.0482:[C][C][C]C([C]=[C])=O;95.0864:[C](=[C])[C]1[C]C1([C])[C];107.0502:[C]([C][C]C([C]=[C])=O)=[C];111.0452:[C]([C][C][C]=O)=[C][C][O];125.0601:[C]([C][C][C]=O)=C([C])[C][O];125.0955:[C]([C][C][C]=O)=C([C][C])[C];135.0786:[C](=[C]C([C])=O)[C]1[C]C1([C])[C];141.0915:[C]([C][C][C]=O)=C([C][C])[C][O];159.0807:[C]=1[C][C]C([C]=[C][C][C][C][C][C]1)=O;161.0962:[C]=1[C][C]C([C]=[C][C][C][C][C][C]1)=O;179.1064:[C]([C][C]C([C]=[C][C])=O)=C([C][C])[C][O];180.1092:[C]([C][C]C([C]=[C][C])=O)=C([C][C])[C][O];181.1119:[C]([C][C]C([C]=[C][C])=O)=C([C][C])[C][O];219.1372:[C]=1[C][C]C([C]=[C][C]2[C]([C][C]C1[C][O])[C]2[C])=O 234.161979944 CNP0208808 C15H22O2 57.0694:[C4H7+H]+H+;79.0206:[C5H4O-H]+;91.0535:[C7H9-2H]+;93.037:[C6H6O-H]+;95.0482:[C6H7O]+;95.0864:[C7H10]+H+;107.0502:[C7H6O]+H+;111.0452:[C6H8O2-H]+;125.0601:[C7H10O2-H]+;125.0955:[C8H10O+2H]+H+;135.0786:[C9H12O-H]+;141.0915:[C8H12O2]+H+;159.0807:[C11H13O-2H]+;161.0962:[C11H13O]+;179.1064:[C11H15O2]+;180.1092:[C11H15O2]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA CCKOKTXAGCPTTB 222.42077753696384 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 18 35 957 957_CNP0208808 0.7294615649500301 0.6798923426797024 InChI=1S/C15H22O2/c1-9-4-7-15-10(2)11(13(16)17)8-14(15,3)6-5-12(9)15/h8-10,12H,4-7H2,1-3H3,(H,16,17) 696.0;1156.0;348.0;1392.0;1392.0;1492.0;1392.0;1492.0;1156.0;1056.0;696.0;796.0;1144.0 2 57.0694:[C][C][C][C];79.0206:[C]([C])C(=[C])[C]=O;95.0864:[C]([C])([C])[C]([C])[C][C];111.0452:[C](=[C][C]([C])[C])C(=O)[O];123.0439:[C]([C])(C(=[C])C(=O)[O])[C][C];125.0601:[C]([C])C(=[C][C][C])C(=O)[O];141.0915:[C]([C])C(=[C][C]([C])[C])C(=O)[O];159.0807:[C]1[C][C][C]2[C]([C])C(=[C]C12[C])[C]=O;161.0962:[C]1[C][C][C]2[C]([C])C(=[C]C12[C])[C]=O;179.1064:[C]1[C][C][C]2[C]([C])C(=[C]C12[C])C(=O)[O];180.1092:[C]1[C][C][C]2[C]([C])C(=[C]C12[C])C(=O)[O];181.1119:[C]([C])[C]1[C]([C])C(=[C]C1([C])[C])C(=O)[O];219.1372:[C]1[C][C]2[C][C][C]C32[C]([C])C(=[C]C13[C])C(=O)[O] 234.161979944 CNP0192811 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H4O-H]+;95.0864:[C7H11]+;111.0452:[C6H7O2]+;123.0439:[C7H8O2-H]+;125.0601:[C7H9O2]+;141.0915:[C8H11O2+H]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H12O]+H+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA CHNBWELDSKEAGB 222.35759676892417 57.0694_99.9;79.0206_12.4;95.0864_12.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 13 35 957 957_CNP0192811 0.7326505270794137 0.6792068490268145 InChI=1S/C15H22O2/c1-9(2)11-7-13-12(6-5-10(3)16)15(13,4)8-14(11)17/h12-13H,5-8H2,1-4H3 1191.0;1244.0;348.0;1244.0;796.0;1044.0;1244.0;696.0;960.0;796.0;796.0;696.0;696.0 2 57.0694:[C][C][C][C];79.0206:[C]([C])=[C]C([C])=O;93.037:[C]([C])=C([C])C([C])=O;95.0482:C([C])([C])=[C]C([C])=O;95.0864:[C]1([C])[C]([C])C1([C])[C];107.0502:[C]1([C])[C]C1([C])[C][C]=O;125.0955:[C]([C]C([C])=O)[C]1[C][C]1[C];135.0786:[C]1[C][C]2[C]([C])C2([C])[C]C1=O;161.0962:[C]([C])=C1[C][C]2[C]([C])C2([C])[C]C1=O;179.1064:[C]([C]C([C])=O)[C]1[C]([C])C1([C])[C][C]=O;180.1092:[C]([C]C([C])=O)[C]1[C]([C])C1([C])[C][C]=O;181.1119:[C]([C]C([C])=O)[C]1[C]([C])C1([C])[C][C]=O;219.1372:[C]([C]C([C])=O)[C]1[C]2[C]C(=[C][C])C([C]C12[C])=O 234.161979944 CNP0136102 C15H22O2 57.0694:[C4H7+H]+H+;79.0206:[C5H5O-2H]+;93.037:[C6H7O-2H]+;95.0482:[C6H8O-H]+;95.0864:[C7H11]+;107.0502:[C7H9O-2H]+;125.0955:[C8H12O]+H+;135.0786:[C9H11O]+;161.0962:[C11H14O-H]+;179.1064:[C11H16O2-H]+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA HUZJLWLCLJEXEL 222.13340727348765 57.0694_99.9;79.0206_12.4;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;125.0955_19.4;135.0786_10.8;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 13 35 957 957_CNP0136102 0.7176848180198122 0.6786493807604098 InChI=1S/C15H22O2/c1-9-11-6-14(3,8-16)7-12(11)13(17)10(2)15(9)4-5-15/h12-13,16-17H,2,4-8H2,1,3H3 1244.0;348.0;1420.0;1856.0;796.0;1060.0;1408.0;1256.0;1408.0;1060.0;1144.0;960.0;1492.0;1244.0;796.0;1044.0;1044.0;1144.0 2 57.0694:[C]([C])([C])[C];91.0535:[C]1[C]C([C])([C][C]1)[C];93.037:[C]([C])[C]C(=[C])[C][O];95.0482:[C]1[C][C]1C(=[C])[C][O];95.0864:[C]1[C]C1([C][C])[C]=[C];107.0502:[C]1[C]C1([C])C(=[C])[C][O];117.0714:[C]([C])=C1[C]C([C])([C][C]1)[C];125.0601:[C]1[C][C]([C][C]1[C][O])[C][O];125.0955:[C]1[C]C1([C][C])C(=[C])[C][O];135.0786:[C]1[C]C12[C]=[C][C][C](C2=[C])[O];141.0915:[C]1[C]C([C])([C][C]1[C][O])[C][O];157.121:[C](=[C])[C]([C][C]C([C])([C])[C][O])[O];159.0807:[C]1[C]C12[C]=C([C])[C]([C])[C](C2=[C])[O];161.0962:[C]1[C]C12C([C])=[C][C]([C])[C](C2=[C])[O];179.1064:[C](=[C])[C]([C]1[C]C([C])([C]C1=[C])[C][O])[O];180.1092:[C](=[C])[C]([C]1[C]C([C])([C]C1=[C])[C][O])[O];181.1119:[C](=[C])[C]([C]1[C]C([C])([C]C1=[C])[C][O])[O];219.1372:[C]1[C]C12[C]=C3[C]C([C])([C][C]3[C](C2=[C])[O])[C][O] 234.161979944 CNP0202335 C15H22O2 57.0694:[C4H6+2H]+H+;91.0535:[C7H8-H]+;93.037:[C6H7O-2H]+;95.0482:[C6H8O-H]+;95.0864:[C7H9+H]+H+;107.0502:[C7H8O-H]+;117.0714:[C9H11-2H]+;125.0601:[C7H10O2-H]+;125.0955:[C8H11O+H]+H+;135.0786:[C9H9O+H]+H+;141.0915:[C8H13O2]+;157.121:[C9H15O2+H]+H+;159.0807:[C11H13O-2H]+;161.0962:[C11H14O-H]+;179.1064:[C11H15O2]+;180.1092:[C11H15O2]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA XUXXDJLUAMCRLH 221.95108825588537 57.0694_99.9;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;117.0714_12.4;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;157.121_10.8;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 18 35 957 957_CNP0202335 0.7232910688566676 0.6782202632158552 InChI=1S/C15H22O2/c1-8-10(3)15-7-12(16)9(2)11(15)5-6-14(15,4)13(8)17/h9,11-12,16H,5-7H2,1-4H3 1256.0;348.0;1492.0;1392.0;1392.0;1492.0;1308.0;1244.0;1244.0;796.0;796.0;696.0;696.0 2 57.0694:[C]([C])[C][C];93.037:C([C])(=C([C])[C])[C]=O;95.0482:C([C])(=C([C])[C])[C]=O;95.0864:[C]1[C][C][C]([C])[C]1[C];107.0502:C([C])(=C([C])[C][C])[C]=O;125.0955:[C]1([C])[C][C]([C][C]1[O])[C][C];135.0786:[C]1[C][C]2[C][C]([C][C]2[C]1[C])[O];159.0807:[C]1[C][C]C2([C])C([C])=[C]C(C12[C])=O;161.0962:[C]1[C][C][C]2C([C])=C([C])C(C12[C])=O;179.1064:[C]1[C][C]2[C]([C])[C]([C][C]2C1([C])[C]=O)[O];180.1092:[C]1[C][C]2[C]([C])[C]([C][C]2C1([C])[C]=O)[O];181.1119:[C]1[C][C]2[C]([C])[C]([C][C]2C1([C])[C]=O)[O];219.1372:[C]1[C][C]2[C]([C])[C]([C]C32C([C])=[C]C(C13[C])=O)[O] 234.161979944 CNP0103798 C15H22O2 57.0694:[C4H6+2H]+H+;93.037:[C6H6O-H]+;95.0482:[C6H6O]+H+;95.0864:[C7H10]+H+;107.0502:[C7H8O-H]+;125.0955:[C8H12O]+H+;135.0786:[C9H13O-2H]+;159.0807:[C11H13O-2H]+;161.0962:[C11H14O-H]+;179.1064:[C11H16O2-H]+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA SAGBUNSDAOYCRC 221.81074611647767 57.0694_99.9;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;125.0955_19.4;135.0786_10.8;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 13 35 957 957_CNP0103798 0.7285019361831462 0.6774641011356253 InChI=1S/C15H22O2/c1-11-5-6-13(17)12(9-11)15(3)8-4-7-14(15,2)10-16/h5-6,9,16-17H,4,7-8,10H2,1-3H3 1144.0;1672.0;348.0;808.0;696.0;896.0;796.0;348.0;1056.0;2020.0;1572.0;696.0;2020.0;2120.0;1144.0;796.0;1144.0;1244.0;1224.0 2 57.0694:[C]([C])[C][C];79.0206:[c]([c][c][c])[c][O];91.0535:[c]1[c]c([C])[c][c][c]1;93.037:[c]1[c][c][c][c]c1[O];95.0482:[c]1[c][c][c][c]c1[O];95.0864:[C]1[C][C][C]([C])[C]1[C];107.0502:[c]1[c]c([C])[c][c]c1[O];117.0714:[c]1[c]c([C])[c]c([c]1)[C][C];125.0601:[c]([c][C]([C])[C]([C])[C][O])[O];125.0955:[C]1[C][C]C([C])([c])[C]1[C][O];135.0786:[c]1[c]c([C])[c]c(c1[O])[C][C];141.0915:c([c])([c][C]([C])[C]([C])[C][O])[O];157.121:[c]([c]C([C])([C])C([C])([C])[C][O])[O];159.0807:[c]1[c]c([C])[c]c(c1[O])[C]([C])[C][C];161.0962:[c]1[c]c([C])[c]c(c1[O])[C]([C])[C][C];179.1064:[c]1[c][c][c]c(c1[O])[C]([C])[C]([C])[C][O];180.1092:[c]1[c][c][c]c(c1[O])[C]([C])[C]([C])[C][O];181.1119:[C]1[C][C]C([C])([c]c([c])[O])C1([C])[C][O];219.1372:[c]1[c][c][c]c(c1[O])C2([C])[C][C][C]C2([C])[C][O] 234.161979944 CNP0419367 C15H22O2 57.0694:[C4H7+H]+H+;79.0206:[C5H4O-H]+;91.0535:[C7H5+H]+H+;93.037:[C6H4O]+H+;95.0482:[C6H4O+2H]+H+;95.0864:[C7H12-H]+;107.0502:[C7H7O]+;117.0714:[C9H8]+H+;125.0601:[C7H10O2-H]+;125.0955:[C8H12O]+H+;135.0786:[C9H10O]+H+;141.0915:[C8H11O2+H]+H+;157.121:[C9H14O2+2H]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H14O-H]+;179.1064:[C11H13O2+H]+H+;180.1092:[C11H13O2+2H]+H+;181.1119:[C11H17O2]+;219.1372:[C14H19O2]+ UHFFFAOYSA AOYZAQMDZPHFIS 221.56344463597412 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;117.0714_12.4;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;157.121_10.8;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 19 35 957 957_CNP0419367 0.8174410315895898 0.6772924500748417 InChI=1S/C15H22O2/c1-10(2)15(17)8-7-14(4)6-5-13(16)11(3)12(14)9-15/h17H,1,5-9H2,2-4H3 1144.0;1592.0;348.0;1592.0;1244.0;1056.0;1044.0;1308.0;796.0;1244.0;696.0;796.0;896.0 2 57.0694:[C]([C])([C])[C];79.0206:C([C])(=[C][C])[C]=O;93.037:C([C])(=[C][C])C([C])=O;95.0482:[C]([C])C([C])([C]=[C])[O];95.0864:[C]([C])[C]([C])C(=[C])[C];107.0502:[C]1[C]C([C]=[C][C]1[C])=O;125.0955:[C]1[C]C([C])([C])[C][C][C]1[O];135.0786:[C]1[C]C(C([C])=[C]C1([C])[C])=O;161.0962:[C]1[C][C]([C])C([C]C1([C]=[C])[O])=[C][C];179.1064:[C]1[C]C([C]=C2[C][C]([C][C]C12[C])[O])=O;180.1092:[C]1[C]C([C]=C2[C][C]([C][C]C12[C])[O])=O;181.1119:[C]1[C]C([C]=C2[C][C]([C][C]C12[C])[O])=O;219.1372:[C]1[C]C(C([C])=C2[C]C([C][C]C12[C])([C]=[C])[O])=O 234.161979944 CNP0130571 C15H22O2 57.0694:[C4H7+H]+H+;79.0206:[C5H5O-2H]+;93.037:[C6H7O-2H]+;95.0482:[C6H9O-2H]+;95.0864:[C7H10]+H+;107.0502:[C7H7O]+;125.0955:[C8H12O]+H+;135.0786:[C9H12O-H]+;161.0962:[C11H15O-2H]+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H14O2+2H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA ILQHRBAJJAOTHE 221.5073064579676 57.0694_99.9;79.0206_12.4;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;125.0955_19.4;135.0786_10.8;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 13 35 957 957_CNP0130571 0.7346607626504004 0.6767018381568981 InChI=1S/C15H22O2/c1-9-4-5-11-12(13(16)17)14(2,3)10-6-7-15(9,11)8-10/h9-10H,4-8H2,1-3H3,(H,16,17) 696.0;1520.0;348.0;1392.0;1392.0;1492.0;1392.0;1492.0;1156.0;1056.0;696.0;796.0;1392.0 2 57.0694:[C][C][C][C];79.0206:[C]([C][C]([C])[C])=O;95.0864:[C]1[C][C][C][C]1[C][C];111.0452:C(=[C])(C(=O)[O])[C]([C])[C];123.0439:C(=[C])(C(=O)[O])C([C])([C])[C];125.0601:[C]([C])=C(C(=O)[O])[C]([C])[C];141.0915:[C]([C])[C]=C(C(=O)[O])[C]([C])[C];159.0807:[C]1[C][C]2[C][C]1[C]=C([C]=O)C2([C])[C];161.0962:[C]1[C][C]2[C][C]1[C]=C([C]=O)C2([C])[C];179.1064:[C]1[C][C]2[C][C]1[C]=C(C(=O)[O])C2([C])[C];180.1092:[C]1[C][C]2[C][C]1[C]=C(C(=O)[O])C2([C])[C];181.1119:[C][C][C]([C])C([C])([C])C(=[C][C])C(=O)[O];219.1372:[C]1[C][C]C23[C][C][C]([C]2)C([C])([C])C(=C13)C(=O)[O] 234.161979944 CNP0218507 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H5O-2H]+;95.0864:[C7H11]+;111.0452:[C6H7O2]+;123.0439:[C7H8O2-H]+;125.0601:[C7H9O2]+;141.0915:[C8H11O2+H]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H12O]+H+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA XHMBBGJOXXLKCH 221.3141478673304 57.0694_99.9;79.0206_12.4;95.0864_12.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 13 35 957 957_CNP0218507 0.7318285736469626 0.6754567355373099 InChI=1S/C15H22O2/c1-9(2)11-6-5-10(3)12-7-8-15(4,17)14(16)13(11)12/h5-6,9,14,16-17H,7-8H2,1-4H3 1324.0;348.0;1144.0;2020.0;1672.0;1684.0;1572.0;1044.0;1324.0;2020.0;1144.0;1772.0;1672.0;1244.0;796.0;896.0;1224.0;1224.0 2 57.0694:[C]([C])([C])[c];91.0535:[c]1[c]c([C])[c][c][c]1;95.0482:[C]([C][c][c])[C]([C])[O];95.0864:[c]([c][c][C])[c][C][C];107.0502:[C]1[C][c][c][C]C1([C])[O];111.0452:[C]1[C][c][c][C]([C]1[O])[O];117.0714:[c]1[c]c([C])[c][c]c1[C][C];125.0601:[C]1[C][c][c][C](C1([C])[O])[O];125.0955:[C]([C]c([c][C])[c])[C]([C])[O];135.0786:[c]1[c]c([C])c([C])c([c]1)[C][O];141.0915:[C]1[C]c([c])[c][C](C1([C])[O])[O];157.121:[C]([C])([C])[c][c][C](C([C])([C])[O])[O];159.0807:[c]1[c]c([C])c([C][C][C]([C])[O])[c][c]1;161.0962:[c]1[c]c([C])[c]c(c1[C]([C])[C])[C][O];179.1064:[c]1[c][c]c2[C][C]C([C])([C](c2[c]1)[O])[O];180.1092:[c][c]c([C])c1[C][C]C([C])([C]([c]1)[O])[O];181.1119:[C]1[C][c]c([c][C]([C])[C])[C](C1([C])[O])[O];219.1372:[c]1[c]c([C])c2[C][C]C([C])([C](c2c1[C][C])[O])[O] 234.161979944 CNP0209126 C15H22O2 57.0694:[C4H7+H]+H+;91.0535:[C7H5+H]+H+;95.0482:[C6H8O-H]+;95.0864:[C7H9+H]+H+;107.0502:[C7H8O-H]+;111.0452:[C6H7O2]+;117.0714:[C9H9]+;125.0601:[C7H10O2-H]+;125.0955:[C8H11O+H]+H+;135.0786:[C9H9O+H]+H+;141.0915:[C8H10O2+2H]+H+;157.121:[C9H15O2+H]+H+;159.0807:[C11H13O-2H]+;161.0962:[C11H14O-H]+;179.1064:[C11H12O2+2H]+H+;180.1092:[C11H15O2]+H+;181.1119:[C11H17O2]+;219.1372:[C14H19O2]+ UHFFFAOYSA CODNRFYJXVEFBP 220.906939242019 57.0694_99.9;91.0535_48.6;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;117.0714_12.4;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;157.121_10.8;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 18 35 957 957_CNP0209126 0.774826538253663 0.6745642196602448 InChI=1S/C15H22O2/c1-9-4-7-15(3)11(13(16)17)8-14(2)6-5-10(9)12(14)15/h8-10,12H,4-7H2,1-3H3,(H,16,17) 696.0;1656.0;348.0;1156.0;1492.0;1056.0;1392.0;696.0;796.0;1492.0;1144.0;1392.0 2 57.0694:[C][C][C][C];95.0864:[C][C][C]([C])[C]([C])[C];111.0452:C(=[C])(C(=O)[O])[C]([C])[C];123.0439:[C](=[C]C([C])([C])[C])C(=O)[O];125.0601:[C]([C])[C]([C])C(=[C])C(=O)[O];141.0915:[C]([C][C][C])[C]([C])[C]C(=O)[O];159.0807:[C]1[C][C][C]2C1([C])[C]=C([C]=O)[C]2[C];161.0962:[C]1[C][C][C]2C1([C])[C]=C([C]=O)[C]2[C];179.1064:[C]1[C][C][C]2C1([C])[C]=C(C(=O)[O])[C]2[C];180.1092:[C]1[C][C][C]2C1([C])[C]=C(C(=O)[O])[C]2[C];181.1119:[C]([C])C1([C])C(=[C]C([C])([C])[C]1)C(=O)[O];219.1372:[C]1[C][C]2[C][C][C]C3([C])C(=[C]C1([C])[C]23)C(=O)[O] 234.161979944 CNP0209597 C15H22O2 57.0694:[C4H8]+H+;95.0864:[C7H12-H]+;111.0452:[C6H7O2]+;123.0439:[C7H8O2-H]+;125.0601:[C7H9O2]+;141.0915:[C8H12O2]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H12O]+H+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA YSMNEPXZBBDNRL 220.6150434917005 57.0694_99.9;95.0864_12.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 12 35 957 957_CNP0209597 0.72976174070499 0.6739477216813461 InChI=1S/C15H22O2/c1-10-5-8-13(2)9-11(10)15(12(16)17)7-4-6-14(13,15)3/h11H,1,4-9H2,2-3H3,(H,16,17) 1492.0;348.0;1244.0;1144.0;1156.0;1044.0;1492.0;796.0;1492.0;1156.0;796.0;696.0;696.0 2 57.0694:[C]([C])([C])[C];91.0535:[C]1[C]C(=[C])[C][C][C]1;95.0864:[C]1[C]C(=[C])[C][C][C]1;107.0502:[C]1[C][C][C]([C]=O)[C]1[C];111.0452:[C]1[C][C][C](C(=O)[O])[C]1;123.0439:[C]([C])[C]([C][C]=[C])C(=O)[O];125.0601:[C]1[C][C][C](C(=O)[O])[C]1[C];141.0915:[C]([C])C([C])(C(=O)[O])[C]([C])[C];161.0962:[C]1[C][C]C2([C][C][C]([C])C12[C])[C]=O;179.1064:[C]1[C][C]C2([C][C][C]([C])C12[C])C(=O)[O];180.1092:[C]1[C][C]C2([C][C][C]([C])C12[C])C(=O)[O];181.1119:[C]1[C][C]C2([C][C][C]([C])C12[C])C(=O)[O];219.1372:[C]1[C][C]C2([C]3[C][C]([C][C]C3=[C])C12[C])C(=O)[O] 234.161979944 CNP0205773 C15H22O2 57.0694:[C4H7+H]+H+;91.0535:[C7H9-2H]+;95.0864:[C7H9+H]+H+;107.0502:[C7H8O-H]+;111.0452:[C6H7O2]+;123.0439:[C7H8O2-H]+;125.0601:[C7H10O2-H]+;141.0915:[C8H11O2+H]+H+;161.0962:[C11H14O-H]+;179.1064:[C11H16O2-H]+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA VDQVZUARIGBYPI 220.4134189102844 57.0694_99.9;91.0535_48.6;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;141.0915_11.3;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 13 35 957 957_CNP0205773 0.719646671793692 0.6732207779762949 InChI=1S/C15H22O2/c1-9-6-7-15-8-11(9)14(2,3)12(15)5-4-10(15)13(16)17/h4,9,11-12H,5-8H2,1-3H3,(H,16,17) 696.0;1492.0;348.0;1156.0;1392.0;1056.0;1392.0;696.0;796.0;1392.0;1392.0;1392.0 2 57.0694:[C][C][C][C];95.0864:[C]([C])([C])[C][C][C][C];111.0452:C(=[C])(C(=O)[O])[C]([C])[C];123.0439:C(=[C])(C(=O)[O])[C]([C])[C][C];125.0601:[C]([C])[C]([C])C(=[C])C(=O)[O];141.0915:[C]([C]=[C]C(=O)[O])[C][C]([C])[C];159.0807:[C]1[C]=C([C]=O)[C]2[C][C]C([C])([C])[C]12;161.0962:[C]1[C]=C([C]=O)[C]2[C][C]C([C])([C])[C]12;179.1064:[C]1[C]=C(C(=O)[O])[C]2[C][C]C([C])([C])[C]12;180.1092:[C]1[C]=C(C(=O)[O])[C]2[C][C]C([C])([C])[C]12;181.1119:[C]([C]=[C]C(=O)[O])[C]C([C])([C])[C][C][C];219.1372:[C]1[C]=C(C(=O)[O])C23[C][C][C][C]([C]2)C([C])([C])[C]13 234.161979944 CNP0276056 C15H22O2 57.0694:[C4H8]+H+;95.0864:[C7H11]+;111.0452:[C6H6O2]+H+;123.0439:[C7H7O2]+;125.0601:[C7H8O2]+H+;141.0915:[C8H11O2+H]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H12O]+H+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA TUUKESSNXIIPHQ 220.175673248075 57.0694_99.9;95.0864_12.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 12 35 957 957_CNP0276056 0.728518692920538 0.6729209697094651 InChI=1S/C15H22O2/c1-14(2)11-6-7-15(3)13(17-15)5-4-10(9-16)8-12(11)14/h8-9,11-13H,4-7H2,1-3H3 1492.0;1492.0;348.0;1244.0;1492.0;1044.0;796.0;1044.0;1308.0;1044.0;960.0;1144.0;796.0;1060.0;1244.0;1044.0;1044.0;1144.0 2 57.0694:[C]([C])([C])[C];79.0206:[C](=[C][C][C])[C]=O;91.0535:[C]=[C][C]1[C]C1([C])[C];93.037:C([C])(=[C][C][C])[C]=O;95.0482:[C][C]C(=[C][C])[C]=O;95.0864:[C][C][C]1[C]C1([C])[C];107.0502:[C](=[C][C]1[C][C]1[C])[C]=O;111.0452:[C]([C][C][C]=O)[C]1[C]O1;123.0439:[C]([C]C(=[C])[C]=O)[C]1[C]O1;125.0601:[C]([C][C][C]=O)[C]1[C]([C])O1;125.0955:[C]([C][C]=[C])[C]1C([C])([C])O1;135.0786:C([C])(=[C][C]1[C]C1([C])[C])[C]=O;141.0915:[C]([C][C][C]=O)[C]1C([C])([C])O1;161.0962:[C]1[C][C]=[C][C][C][C][C]C2([C])[C]1O2;179.1064:[C]([C]C(=[C][C])[C]=O)[C]1C([C])([C][C])O1;180.1092:[C]([C]C(=[C][C])[C]=O)[C]1C([C])([C][C])O1;181.1119:[C]([C]C(=[C][C])[C]=O)[C]1C([C])([C][C])O1;219.1372:[C]1[C]C(=[C][C]2[C]([C][C]C3([C])[C]1O3)[C]2[C])[C]=O 234.161979944 CNP0169246 C15H22O2 57.0694:[C4H7+H]+H+;79.0206:[C5H4O-H]+;91.0535:[C7H9-2H]+;93.037:[C6H6O-H]+;95.0482:[C6H7O]+;95.0864:[C7H12-H]+;107.0502:[C7H7O]+;111.0452:[C6H6O2]+H+;123.0439:[C7H7O2]+;125.0601:[C7H9O2]+;125.0955:[C8H11O+H]+H+;135.0786:[C9H12O-H]+;141.0915:[C8H11O2+H]+H+;161.0962:[C11H15O-2H]+;179.1064:[C11H15O2]+;180.1092:[C11H15O2]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA ZWFIFCRKFITASO 220.0776214808776 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 18 35 957 957_CNP0169246 0.7328455835460238 0.6726562824153267 InChI=1S/C15H22O2/c1-10-5-8-14(3)11(12(16)17)9-13(2)6-4-7-15(10,13)14/h9-10H,4-8H2,1-3H3,(H,16,17) 696.0;1492.0;348.0;1156.0;1392.0;1056.0;1392.0;696.0;796.0;1492.0;1392.0;1392.0 2 57.0694:[C][C][C][C];95.0864:[C]([C])([C])[C][C]([C])[C];111.0452:[C](=[C][C]([C])[C])C(=O)[O];123.0439:C(=[C][C][C])(C(=O)[O])[C][C];125.0601:[C]([C])[C]([C])C(=[C])C(=O)[O];141.0915:[C]([C][C])[C]([C])[C]=[C]C(=O)[O];159.0807:[C]1[C][C][C]2C1([C])[C]=C([C]=O)[C]2[C];161.0962:[C]1[C][C][C]2C1([C])[C]=C([C]=O)[C]2[C];179.1064:[C]1[C][C][C]2C1([C])[C]=C(C(=O)[O])[C]2[C];180.1092:[C]1[C][C][C]2C1([C])[C]=C(C(=O)[O])[C]2[C];181.1119:[C]([C])[C]([C])[C]=C(C(=O)[O])[C]([C])[C][C];219.1372:[C]1[C][C]C23[C][C][C]C3([C])C(=[C]C12[C])C(=O)[O] 234.161979944 CNP0278226 C15H22O2 57.0694:[C4H8]+H+;95.0864:[C7H11]+;111.0452:[C6H7O2]+;123.0439:[C7H8O2-H]+;125.0601:[C7H9O2]+;141.0915:[C8H11O2+H]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H12O]+H+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA CJSUPQGKCXPJHG 219.9910559661258 57.0694_99.9;95.0864_12.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 12 35 957 957_CNP0278226 0.7283765951079428 0.6724533828516345 InChI=1S/C15H22O2/c1-9(2)15-5-4-14(12(16)17-15)7-10-6-13(10,3)11(14)8-15/h9-11H,4-8H2,1-3H3 1504.0;348.0;1392.0;1504.0;1044.0;1144.0;1504.0;1404.0;1392.0;1256.0;796.0;696.0;696.0 2 57.0694:[C]([C])([C])[C];95.0864:[C]1([C][C]1[C])[C][C][C];107.0502:[C]1([C][C]1[C])[C][C][C]=O;123.0439:[C]1[C][C]2[C][C][C]1OC2=O;125.0601:[C]1[C][C]2[C][C][C]1OC2=O;125.0955:[C]([C])C([C][C])([C]([C])[C])[O];135.0786:[C]1[C]C([C])([C]C1([C])[C])[C]=O;141.0915:[C]([C])([C])C([C])([C][C])O[C]=O;161.0962:[C]1[C][C]2[C][C]3[C]C3([C])[C]2[C][C]1[O];179.1064:[C]1[C]C2([C])[C][C]C1([C]([C])[C])OC2=O;180.1092:[C]1[C]C2([C])[C][C]C1([C]([C])[C])OC2=O;181.1119:[C]1[C]C2([C])[C][C]C1([C]([C])[C])OC2=O;219.1372:[C]1[C]C23[C][C]4[C]C4([C])[C]3[C]C1([C][C])OC2=O 234.161979944 CNP0325868 C15H22O2 57.0694:[C4H7+H]+H+;95.0864:[C7H10]+H+;107.0502:[C7H8O-H]+;123.0439:[C7H7O2]+;125.0601:[C7H7O2+H]+H+;125.0955:[C8H14O-H]+;135.0786:[C9H11O]+;141.0915:[C8H12O2]+H+;161.0962:[C11H15O-2H]+;179.1064:[C11H16O2-H]+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA FSOSABOSZNLZON 219.9246980201159 57.0694_99.9;95.0864_12.4;107.0502_15.4;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 13 35 957 957_CNP0325868 0.7226240124803909 0.6691655906265273 InChI=1S/C15H22O2/c1-10(2)13(7-6-12(4)16)9-14-11(3)5-8-15(14)17/h9-10H,5-8H2,1-4H3 1060.0;796.0;348.0;1455.0;960.0;348.0;796.0;712.0;696.0;696.0;796.0;896.0;960.0;1060.0 2 57.0694:[C][C][C][C];79.0206:[C]1[C][C]=[C]C1=O;91.0535:[C]1[C]C([C])=C([C])[C]1;93.037:[C]1[C][C]=C([C])C1=O;95.0482:[C]1[C]C([C])=[C]C1=O;95.0864:[C]([C])C(=[C])[C]([C])[C];107.0502:[C]1[C]C([C])=C([C])C1=O;125.0955:[C]([C]C([C])=O)C(=[C])[C][C];135.0786:[C]1[C]C([C])=C([C]=[C][C])C1=O;161.0962:[C]1[C]C([C])=C([C]=C([C])[C][C])C1=O;179.1064:[C]([C]C([C])=O)[C]=[C]C1=[C][C][C]C1=O;180.1092:[C]([C]C([C])=O)C(=[C][C][C]=O)[C]([C])[C];181.1119:[C]([C]C([C])=O)C(=[C][C][C]=O)[C]([C])[C];219.1372:[C]([C]C([C])=O)C(=[C]C1=C([C])[C][C]C1=O)[C][C] 234.161979944 CNP0158073 C15H22O2 57.0694:[C4H7+H]+H+;79.0206:[C5H4O-H]+;91.0535:[C7H8-H]+;93.037:[C6H5O]+;95.0482:[C6H7O]+;95.0864:[C7H12-H]+;107.0502:[C7H8O-H]+;125.0955:[C8H12O]+H+;135.0786:[C9H10O]+H+;161.0962:[C11H14O-H]+;179.1064:[C11H12O2+2H]+H+;180.1092:[C11H15O2]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA OHMUFLMVZOSQEE 218.84943134632312 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;125.0955_19.4;135.0786_10.8;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 14 35 957 957_CNP0158073 0.7125626025885702 0.6686701355430974 InChI=1S/C15H22O2/c1-6-15(5,17)10-7-12-11(2)13(16)8-9-14(12,3)4/h6,8-9,12,17H,1-2,7,10H2,3-5H3 1060.0;796.0;348.0;1044.0;796.0;1044.0;1044.0;1291.0;1144.0;348.0;1144.0;1520.0;1320.0;960.0;960.0;1044.0 2 57.0694:[C]([C])([C])[C];79.0206:[C]=[C]C([C]=[C])=O;93.037:[C]=[C]C(C(=[C])[C])=O;95.0482:[C](=[C][C]=O)[C]([C])[C];95.0864:[C](=[C])C([C])([C])[C][C];107.0502:[C]=[C]C(C(=[C])[C][C])=O;117.0714:[C]1=[C][C]C(=[C])[C]C1([C])[C];125.0955:[C](=[C][C]=O)C([C])([C])[C][C];135.0786:[C]1=[C]C(C(=[C])[C]C1([C])[C])=O;141.0915:[C]([C][C]C(=[C])[C]=O)[C]([C])[O];159.0807:[C](=[C])[C]([C])[C][C][C]C(=[C])C([C])=O;161.0962:[C](=[C])[C]([C])[C][C][C]C(=[C])C([C])=O;179.1064:[C](=[C])C([C])([C][C][C]C(=[C])C([C])=O)[O];180.1092:[C](=[C])C([C])([C][C][C]C(=[C])C([C])=O)[O];181.1119:[C](=[C][C]=O)C([C])([C])[C][C][C][C]([C])[O];219.1372:[C](=[C])C([C])([C][C][C]1C(=[C])C([C]=[C][C]1[C])=O)[O] 234.161979944 CNP0367279 C15H22O2 57.0694:[C4H7+H]+H+;79.0206:[C5H4O-H]+;93.037:[C6H5O]+;95.0482:[C6H8O-H]+;95.0864:[C7H11]+;107.0502:[C7H7O]+;117.0714:[C9H11-2H]+;125.0955:[C8H11O+H]+H+;135.0786:[C9H11O]+;141.0915:[C8H11O2+H]+H+;159.0807:[C11H13O-2H]+;161.0962:[C11H13O]+;179.1064:[C11H15O2]+;180.1092:[C11H15O2]+H+;181.1119:[C11H17O2]+;219.1372:[C14H19O2]+ UHFFFAOYSA ZDSWZDUWGQSTNA 218.68739363131635 57.0694_99.9;79.0206_12.4;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;117.0714_12.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 16 35 957 957_CNP0367279 0.7259603410693959 0.6683615325263564 InChI=1S/C15H22O2/c1-3-8-13(2)9-7-12-17-15(16)14-10-5-4-6-11-14/h4-6,10-11,13H,3,7-9,12H2,1-2H3 696.0;1584.0;348.0;1203.0;1584.0;1784.0;460.0;1572.0;460.0;1572.0;1191.0;796.0;348.0;896.0;1572.0;1324.0 2 57.0694:[C]([C])[C][C];79.0206:[c]([c])c([c])[C]=O;91.0535:[c]1[c][c][c]c([c]1)[C];93.037:[c]([c])c([c][c])[C]=O;95.0482:[c]([c])c([c][c])[C]=O;107.0502:[c]1[c][c][c]c([c]1)[C]=O;111.0452:[C]([C])OC(c([c])[c])=O;123.0439:[c]1[c][c][c]c([c]1)C(=O)[O];125.0601:[C][C][C]OC([c][c][c])=O;135.0786:[c]1[c][c][c]c([c]1)[C]O[C][C];141.0915:[C]([C])[C]([C])[C][C][C]O[C]=O;157.121:[C]([C])[C][C]([C])[C][C][C]O[C]=O;179.1064:[c]1[c][c][c]c([c]1)C(=O)O[C][C][C][C];180.1092:[C]([C])[C]([C])[C][C][C]OC([c][c][c])=O;181.1119:[C]([C])[C][C]([C])[C][C][C]OC([c][c])=O;219.1372:[c]1[c][c][c]c([c]1)C(=O)O[C][C][C][C]([C])[C][C] 234.161979944 CNP0434905 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H3O]+;91.0535:[C7H5+H]+H+;93.037:[C6H4O]+H+;95.0482:[C6H4O+2H]+H+;107.0502:[C7H5O+H]+H+;111.0452:[C6H6O2]+H+;123.0439:[C7H5O2+H]+H+;125.0601:[C7H8O2]+H+;135.0786:[C9H9O+H]+H+;141.0915:[C8H14O2-H]+;157.121:[C9H17O2]+;179.1064:[C11H12O2+2H]+H+;180.1092:[C11H16O2]+;181.1119:[C11H18O2-H]+;219.1372:[C14H19O2]+ UHFFFAOYSA VGOZVBMECGOUMG 218.58646555660425 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;135.0786_10.8;141.0915_11.3;157.121_10.8;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 16 35 957 957_CNP0434905 0.7533014015932262 0.6683086318067031 InChI=1S/C15H22O2/c1-14-6-9-2-4-12(14)13(16)10-3-5-11(10)15(17,7-9)8-14/h2,4,9-13,16-17H,3,5-8H2,1H3 1756.0;348.0;1492.0;1392.0;1492.0;1392.0;1044.0;1392.0;1592.0;1156.0;796.0;696.0;696.0 2 57.0694:[C]([C])([C])[C];95.0482:[C](=[C])[C][C]([C][C])[O];95.0864:[C](=[C])[C]C([C])([C])[C];125.0601:[C]1[C][C]([C]1[C][O])[C]([C])[O];125.0955:[C]1[C][C][C]1C([C][C])([C])[O];135.0786:[C]1=[C][C]2[C][C]([C][C]([C]2)[O])[C]1;141.0915:[C]1[C][C]([C]1[C]([C][C])[O])[C][O];157.121:[C]1[C]C([C])([C][C]([C]1)[O])[C][C][O];161.0962:[C]1=[C][C]2[C]C([C])([C][C]([C]2)[O])[C]1[C];179.1064:[C]1=[C][C]2[C]C([C])([C][C]([C]2)[O])[C]1[C][O];180.1092:[C]1=[C][C]2[C]C([C])([C][C]([C]2)[O])[C]1[C][O];181.1119:[C]1=[C][C]2[C]C([C])([C][C]([C]2)[O])[C]1[C][O];219.1372:[C]1=[C][C]2[C][C]3[C]C([C]2)([C]4[C][C][C]4[C]([C]13)[O])[O] 234.161979944 CNP0417686 C15H22O2 57.0694:[C4H7+H]+H+;95.0482:[C6H8O-H]+;95.0864:[C7H10]+H+;125.0601:[C7H10O2-H]+;125.0955:[C8H12O]+H+;135.0786:[C9H11O]+;141.0915:[C8H12O2]+H+;157.121:[C9H14O2+2H]+H+;161.0962:[C11H14O-H]+;179.1064:[C11H16O2-H]+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA QZZDEMFYZNIFCD 218.56916446913635 57.0694_99.9;95.0482_32.4;95.0864_12.4;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;157.121_10.8;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 13 35 957 957_CNP0417686 0.7148856336337513 0.667584761769848 InChI=1S/C15H22O2/c1-10-5-7-12(13(16)9-10)11(2)6-8-14-15(3,4)17-14/h5,7,9,11,14,16H,6,8H2,1-4H3 696.0;1672.0;348.0;808.0;696.0;896.0;1572.0;348.0;708.0;2032.0;1572.0;348.0;2032.0;1256.0;1056.0;1156.0;1256.0;1224.0 2 57.0694:[C][C][C][C];79.0206:[c][c][c][c][c][O];91.0535:[c]1[c]c([C])[c][c][c]1;93.037:[c]1[c][c][c]c([c]1)[O];95.0482:[c]1[c][c][c]c([c]1)[O];95.0864:[c]([c])[c][C]([C])[C][C];107.0502:[c]1[c]c([C])[c]c([c]1)[O];117.0714:[c]1[c]c([C])[c][c]c1[C][C];125.0601:[C]([C][C]([C])[c][c][O])[C][O];125.0955:[C]([C][C][c])[C]1C([C])([C])O1;135.0786:[c]1[c]c([C])[c]c(c1[C][C])[O];141.0915:[C]([C][C]([C])c([c])[c][O])[C][O];159.0807:[c]1[c][c][c]c(c1[C]([C])[C][C][C])[O];161.0962:[c]1[c][c][c]c(c1[C]([C])[C][C][C])[O];179.1064:[c]1[c][c][c]c(c1[C]([C])[C][C][C][O])[O];180.1092:[c]1[c][c][c]c(c1[C]([C])[C][C][C][O])[O];181.1119:[C]([C][C]([C])c([c])[c][O])[C]1C([C])([C])O1;219.1372:[c]1[c][c][c]c(c1[C]([C])[C][C][C]2C([C])([C])O2)[O] 234.161979944 CNP0315984 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H4O-H]+;91.0535:[C7H5+H]+H+;93.037:[C6H4O]+H+;95.0482:[C6H4O+2H]+H+;95.0864:[C7H10]+H+;107.0502:[C7H7O]+;117.0714:[C9H9]+;125.0601:[C7H10O2-H]+;125.0955:[C8H12O]+H+;135.0786:[C9H11O]+;141.0915:[C8H11O2+H]+H+;159.0807:[C11H13O-2H]+;161.0962:[C11H13O]+;179.1064:[C11H13O2+H]+H+;180.1092:[C11H13O2+2H]+H+;181.1119:[C11H17O2]+;219.1372:[C14H19O2]+ UHFFFAOYSA UQPUIYSLIAOKCT 218.3324240447131 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;117.0714_12.4;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 18 35 957 957_CNP0315984 0.8076298666285755 0.6675323597454637 InChI=1S/C15H22O2/c1-10-4-5-14(17)15(3)7-6-12(8-13(10)15)11(2)9-16/h4,9,12-14,17H,2,5-8H2,1,3H3 1144.0;348.0;1592.0;796.0;1156.0;1044.0;1244.0;796.0;696.0;696.0;696.0;1044.0 2 57.0694:[C][C][C][C];93.037:C(=[C])([C]=O)[C][C][C];95.0482:C(=[C])([C]=O)[C]([C])[C];95.0864:[C]1[C][C][C][C][C]1[C];107.0502:[C]1[C]=[C][C][C]([C])[C]1[O];125.0955:[C]1[C]=C([C])[C][C]([C])[C]1[O];135.0786:C([C])(=[C])[C][C][C]C(=[C])[C]=O;161.0962:[C]1[C][C]([C][C]C1([C])[C])C(=[C])[C]=O;179.1064:[C]1[C][C]([C][C]C1([C])[C][O])C(=[C])[C]=O;180.1092:[C]1[C][C]([C][C]C1([C])[C][O])C(=[C])[C]=O;181.1119:[C]1[C][C]([C][C]C1([C])[C][O])C(=[C])[C]=O;219.1372:[C]1[C]=[C][C]2[C][C]([C][C]C2([C])[C]1[O])C(=[C])[C]=O 234.161979944 CNP0226151 C15H22O2 57.0694:[C4H7+H]+H+;93.037:[C6H7O-2H]+;95.0482:[C6H8O-H]+;95.0864:[C7H11]+;107.0502:[C7H9O-2H]+;125.0955:[C8H12O]+H+;135.0786:[C9H11O]+;161.0962:[C11H14O-H]+;179.1064:[C11H16O2-H]+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA IOLGAVDNADBNOJ 218.31528605465715 57.0694_99.9;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;125.0955_19.4;135.0786_10.8;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 12 35 957 957_CNP0226151 0.7242405773529228 0.6653830049756455 InChI=1S/C15H22O2/c1-10(9-16)12-5-6-13-14(17)7-4-11(2)15(13,3)8-12/h4,9,12-14,17H,1,5-8H2,2-3H3 1144.0;1144.0;348.0;796.0;1156.0;1044.0;1244.0;796.0;696.0;696.0;696.0;1044.0 2 57.0694:[C][C][C][C];95.0482:C(=[C])([C]=O)[C]([C])[C];95.0864:[C]1[C][C][C][C]([C])[C]1;107.0502:[C]1[C]=[C][C]([C])[C][C]1[O];125.0955:[C]1[C]=C([C])[C]([C])[C][C]1[O];135.0786:[C]1[C][C]([C][C][C]1)C(=[C])[C]=O;141.0915:[C]([C][C]C(=[C])[C]=O)[C][C][O];161.0962:[C]1[C][C]([C][C]([C])[C]1[C])C(=[C])[C]=O;179.1064:[C]1[C][C]([C][C]([C])[C]1[C][O])C(=[C])[C]=O;180.1092:[C]1[C][C]([C][C]([C])[C]1[C][O])C(=[C])[C]=O;181.1119:[C]1[C][C]([C][C]([C])[C]1[C][O])C(=[C])[C]=O;219.1372:[C]1[C][C]([C]C2([C])[C]=[C][C][C]([C]12)[O])C(=[C])[C]=O 234.161979944 CNP0423784 C15H22O2 57.0694:[C4H7+H]+H+;95.0482:[C6H8O-H]+;95.0864:[C7H11]+;107.0502:[C7H9O-2H]+;125.0955:[C8H12O]+H+;135.0786:[C9H11O]+;141.0915:[C8H11O2+H]+H+;161.0962:[C11H14O-H]+;179.1064:[C11H16O2-H]+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA APFCIEMISOFDGI 217.61234335149783 57.0694_99.9;95.0482_32.4;95.0864_12.4;107.0502_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 12 35 957 957_CNP0423784 0.7229710749257547 0.6647685571193048 InChI=1S/C15H22O2/c1-14(2,17)12-6-8-15(3)7-4-5-11(10-16)13(15)9-12/h5,9-10,12,17H,4,6-8H2,1-3H3 1256.0;1392.0;348.0;1244.0;1044.0;1144.0;1144.0;1308.0;1244.0;1392.0;696.0;1856.0;796.0;696.0;1044.0;1044.0;1144.0 2 57.0694:[C]([C])([C])[C];79.0206:C(=[C])([C]=O)[C]=[C];91.0535:[C]1[C][C][C]=[C][C]1[C];93.037:[C]([C])=C([C]=O)[C]=[C];95.0482:[C]([C])=C([C]=O)[C]=[C];95.0864:[C]1[C][C][C]=[C][C]1[C];107.0502:[C]=1[C][C][C][C]C1[C]=O;117.0714:[C]=1[C][C]C([C])([C])C(=[C])[C]1;125.0955:[C][C][C]([C]=[C])C([C])([C])[O];135.0786:[C]=1[C][C][C]([C])C(=[C])C1[C]=O;141.0915:[C]([C]=O)[C]=[C][C]C([C])([C])[O];159.0807:[C]=1[C][C][C]2[C][C][C][C]=C2C1[C]=O;161.0962:[C]=1[C][C][C]2[C][C][C][C]=C2C1[C]=O;179.1064:[C]([C])=C([C]=O)[C]=[C][C]([C])C([C])([C])[O];180.1092:[C]([C])=C([C]=O)[C]=[C][C]([C])C([C])([C])[O];181.1119:[C]([C])=C([C]=O)[C]=[C][C]([C])C([C])([C])[O];219.1372:[C]=1[C][C]C2([C])[C][C][C]([C]=C2C1[C]=O)[C]([C])[O] 234.161979944 CNP0285718 C15H22O2 57.0694:[C4H6+2H]+H+;79.0206:[C5H3O]+;91.0535:[C7H9-2H]+;93.037:[C6H5O]+;95.0482:[C6H5O+H]+H+;95.0864:[C7H9+H]+H+;107.0502:[C7H6O]+H+;117.0714:[C9H11-2H]+;125.0955:[C8H13O]+;135.0786:[C9H10O]+H+;141.0915:[C8H10O2+2H]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H12O]+H+;179.1064:[C11H15O2]+;180.1092:[C11H15O2]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA MGSBZASXLQIZDP 217.41138925906424 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;117.0714_12.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 17 35 957 957_CNP0285718 0.7261879238774551 0.6644048022714746 InChI=1S/C15H22O2/c1-9-5-6-10-11(13(10,2)3)12-14(4)7-8-15(9,12)17-16-14/h10-12H,1,5-8H2,2-4H3 1492.0;348.0;1290.0;796.0;796.0;1044.0;1144.0;1190.0;1302.0;1404.0;796.0;696.0;696.0 2 57.0694:[C]([C])([C])[C];95.0482:[C]([C])[C](C(=[C])[C])[O];95.0864:[C]([C])[C]1[C]C1([C])[C];111.0452:[C]1[C]C2([C])[C][C]1OO2;123.0439:[C]1[C][C]2[C]C1([C]=[C])OO2;125.0601:[C]1[C][C]2[C]C1([C]=[C])OO2;125.0955:[C]1([C]C1([C])[C])[C][C]([C])[O];135.0786:[C]1[C][C]([C])[C]C1(C(=[C])[C])[O];141.0915:[C]1([C]C1([C])[C])[C][C]([C])O[O];179.1064:[C]1[C]C2([C])[C]([C]3[C]C3([C])[C])[C]1OO2;180.1092:[C]1[C]C2([C])[C]([C]3[C]C3([C])[C])[C]1OO2;181.1119:[C]1[C]C2([C])[C]([C]3[C]C3([C])[C])[C]1OO2;219.1372:[C]1[C]C(=[C])C23[C][C]C([C])([C]2[C]4[C]1[C]4[C])OO3 234.161979944 CNP0199215 C15H22O2 57.0694:[C4H7+H]+H+;95.0482:[C6H8O-H]+;95.0864:[C7H12-H]+;111.0452:[C6H8O2-H]+;123.0439:[C7H7O2]+;125.0601:[C7H7O2+H]+H+;125.0955:[C8H12O]+H+;135.0786:[C9H12O-H]+;141.0915:[C8H12O2]+H+;179.1064:[C11H16O2-H]+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA GGUWAOUCEARIRN 217.29242387484211 57.0694_99.9;95.0482_32.4;95.0864_12.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 13 35 957 957_CNP0199215 0.7057251775613314 0.6642409507560324 InChI=1S/C15H22O2/c1-8-11(16)7-10-12(8)13-9(14(13,2)3)5-6-15(10,4)17/h7-9,12-13,17H,5-6H2,1-4H3 1256.0;1044.0;348.0;796.0;696.0;796.0;1656.0;1392.0;1044.0;1044.0;1044.0;1056.0;1492.0;1244.0;796.0;1144.0;1244.0;1392.0 2 57.0694:[C]([C])[C][C];79.0206:[C]1=[C]C([C][C]1)=O;93.037:[C]1([C])C([C]=[C][C]1)=O;95.0482:[C]1([C])C([C]=[C][C]1)=O;95.0864:[C][C][C]1[C]C1([C])[C];107.0502:[C]([C])(C([C])=O)[C]([C])[C];111.0452:[C](=[C][C]=O)C([C])([C])[O];123.0439:C1(=[C]C([C][C]1)=O)[C]([C])[O];125.0601:[C]([C])C([C])([C]=[C][C]=O)[O];125.0955:[C]([C][C]1[C][C]1[C])[C]([C])[O];135.0786:[C]1([C])C([C]=C([C]1)[C]([C])[C])=O;141.0915:[C]([C])C([C]=[C]C([C])([C])[O])=O;159.0807:[C]1([C])[C]([C]2[C]C([C]=[C]2)=O)C1([C])[C];161.0962:[C]1([C])C([C]=[C][C]1[C]2[C]C2([C])[C])=O;179.1064:[C]1[C][C][C][C]2[C]C([C]=C2C1([C])[O])=O;180.1092:[C]1[C][C][C][C]2[C]C([C]=C2C1([C])[O])=O;181.1119:[C]([C][C][C]([C])[C])C([C])([C]=[C][C]=O)[O];219.1372:[C]1[C][C]2[C]([C]3[C]C([C]=C3C1([C])[O])=O)C2([C])[C] 234.161979944 CNP0434549 C15H22O2 57.0694:[C4H6+2H]+H+;79.0206:[C5H3O]+;93.037:[C6H6O-H]+;95.0482:[C6H6O]+H+;95.0864:[C7H12-H]+;107.0502:[C7H7O]+;111.0452:[C6H7O2]+;123.0439:[C7H7O2]+;125.0601:[C7H9O2]+;125.0955:[C8H13O]+;135.0786:[C9H10O]+H+;141.0915:[C8H11O2+H]+H+;159.0807:[C11H13O-2H]+;161.0962:[C11H14O-H]+;179.1064:[C11H13O2+H]+H+;180.1092:[C11H13O2+2H]+H+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA UIXOARANDHIDJF 217.2388365244433 57.0694_99.9;79.0206_12.4;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 18 35 957 957_CNP0434549 0.7202845479135246 0.6633255900803461 InChI=1S/C15H22O2/c1-15(2)13-7-6-11(9-16)4-3-5-12(10-17)8-14(13)15/h4,8,10,13-14,16H,3,5-7,9H2,1-2H3 1492.0;1492.0;348.0;1244.0;1308.0;960.0;796.0;1044.0;960.0;1144.0;796.0;1060.0;1244.0;1044.0;1044.0;1044.0;1144.0 2 57.0694:[C]([C])([C])[C];79.0206:[C](=[C][C][C])[C]=O;91.0535:[C]=[C][C]1[C]C1([C])[C];93.037:[C]([C][C][C][C]=O)=[C];95.0482:[C][C][C]C(=[C])[C]=O;95.0864:[C]([C])[C]1[C]C1([C])[C];107.0502:[C]([C][C]C(=[C])[C]=O)=[C];125.0601:[C]([C][C][C][C]=O)=[C][C][O];125.0955:[C]([C][C][C]=[C])=C([C])[C][O];135.0786:C([C])(=[C][C]1[C]C1([C])[C])[C]=O;141.0915:[C]([C][C][C][C]=O)=C([C])[C][O];159.0807:[C]=1[C][C]C(=[C][C][C][C][C][C]1)[C]=O;161.0962:[C]=1[C][C]C(=[C][C][C][C][C][C]1)[C]=O;179.1064:[C]([C][C]C(=[C][C])[C]=O)=C([C][C])[C][O];180.1092:[C]([C][C]C(=[C][C])[C]=O)=C([C][C])[C][O];181.1119:[C]([C][C]C(=[C][C])[C]=O)=C([C][C])[C][O];219.1372:[C]=1[C][C]C(=[C][C]2[C]([C][C]C1[C][O])[C]2[C])[C]=O 234.161979944 CNP0135346 C15H22O2 57.0694:[C4H7+H]+H+;79.0206:[C5H4O-H]+;91.0535:[C7H9-2H]+;93.037:[C6H5O]+;95.0482:[C6H7O]+;95.0864:[C7H12-H]+;107.0502:[C7H6O]+H+;125.0601:[C7H9O2]+;125.0955:[C8H11O+H]+H+;135.0786:[C9H12O-H]+;141.0915:[C8H11O2+H]+H+;159.0807:[C11H13O-2H]+;161.0962:[C11H13O]+;179.1064:[C11H15O2]+;180.1092:[C11H15O2]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA DCUGGRWBFRMHPX 216.93946942285163 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 17 35 957 957_CNP0135346 0.7230553949186906 0.6624609164297762 InChI=1S/C15H22O2/c1-8-5-10(16)6-9-7-11(17)12-13(14(12,2)3)15(8,9)4/h7-8,10,12-13,16H,5-6H2,1-4H3 1492.0;1244.0;348.0;1903.0;1408.0;796.0;1392.0;1492.0;1044.0;1492.0;1392.0;960.0;1144.0;1492.0;1244.0;796.0;1144.0;1244.0;1492.0 2 57.0694:[C]([C])[C][C];79.0206:[C]1([C]=O)[C][C]1[C];91.0535:[C]([C])[C]1[C]C1([C])[C];93.037:C([C])([C]1[C][C]1[C])=O;95.0482:[C]1([C]=O)[C]C1([C])[C];95.0864:[C]([C])[C]([C])C([C])=[C];107.0502:[C]([C])[C]([C])[C]=[C][C]=O;111.0452:[C]([C][C]([C])[O])=[C][C]=O;123.0439:[C]([C][C]([C])[O])=[C]C([C])=O;125.0601:[C]([C][C]([C])[O])=[C]C([C])=O;125.0955:[C]1([C])[C][C]([C][C][C]1[C])[O];135.0786:[C]1=[C]C([C]2[C]([C]2[C])[C]1[C])=O;141.0915:[C]([C])[C][C]([C][C]=[C][C]=O)[O];159.0807:[C]1=[C]C([C]2[C](C2([C])[C])C1([C])[C])=O;161.0962:C1([C])=[C]C([C]2[C](C2([C])[C])[C]1[C])=O;179.1064:[C]1[C][C]([C]C2=[C]C([C][C]C12[C])=O)[O];180.1092:[C]1[C][C]([C]C2=[C]C([C][C]C12[C])=O)[O];181.1119:[C]([C])C([C])(C([C][C]([C])[O])=[C][C]=O)[C];219.1372:[C]1[C][C]([C]C2=[C]C([C]3[C](C3([C])[C])C12[C])=O)[O] 234.161979944 CNP0223937 C15H22O2 57.0694:[C4H7+H]+H+;79.0206:[C5H5O-2H]+;91.0535:[C7H9-2H]+;93.037:[C6H6O-H]+;95.0482:[C6H8O-H]+;95.0864:[C7H10]+H+;107.0502:[C7H8O-H]+;111.0452:[C6H7O2]+;123.0439:[C7H8O2-H]+;125.0601:[C7H8O2]+H+;125.0955:[C8H13O]+;135.0786:[C9H9O+H]+H+;141.0915:[C8H11O2+H]+H+;159.0807:[C11H13O-2H]+;161.0962:[C11H14O-H]+;179.1064:[C11H13O2+H]+H+;180.1092:[C11H13O2+2H]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA WAFDXUBRXWCKKL 216.65667942381688 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 19 35 957 957_CNP0223937 0.7225092305819343 0.6613735789327354 InChI=1S/C15H22O2/c1-9-5-6-10-12-11(9)14(10,2)7-4-8-15(12,3)13(16)17/h5,10-12H,4,6-8H2,1-3H3,(H,16,17) 1244.0;348.0;1856.0;1156.0;1392.0;1492.0;1244.0;1492.0;1392.0;1156.0;796.0;696.0;696.0 2 57.0694:[C]([C])[C][C];91.0535:[C]([C])[C]1[C][C][C]1[C];95.0482:[C][C][C][C]([C])[C]=O;95.0864:C([C])(=[C])[C][C]([C])[C];111.0452:[C]([C])[C][C]([C])C(=O)[O];117.0714:[C]1[C]=[C][C]2[C][C]1C2([C])[C];125.0601:[C]([C])[C]C([C])([C])C(=O)[O];141.0915:[C]([C])C([C])([C][C][C])C(=O)[O];161.0962:[C]1[C][C]C([C])([C]2[C]C1([C])[C]2)[C]=O;179.1064:[C]1[C][C]C([C])([C]2[C]C1([C])[C]2)C(=O)[O];180.1092:[C]1[C][C]C([C])([C]2[C]C1([C])[C]2)C(=O)[O];181.1119:[C]1[C][C]C([C])([C]2[C]C1([C])[C]2)C(=O)[O];219.1372:[C]1[C]=[C][C]2[C]3[C]1C2([C])[C][C][C]C3([C])C(=O)[O] 234.161979944 CNP0215353 C15H22O2 57.0694:[C4H6+2H]+H+;91.0535:[C7H9-2H]+;95.0482:[C6H8O-H]+;95.0864:[C7H10]+H+;111.0452:[C6H8O2-H]+;117.0714:[C9H11-2H]+;125.0601:[C7H10O2-H]+;141.0915:[C8H12O2]+H+;161.0962:[C11H14O-H]+;179.1064:[C11H16O2-H]+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA VDONEVPQGNFVNV 216.30106760479595 57.0694_99.9;91.0535_48.6;95.0482_32.4;95.0864_12.4;111.0452_14.3;117.0714_12.4;125.0601_15.4;141.0915_11.3;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 13 35 957 957_CNP0215353 0.7184032845178127 0.659588153758357 InChI=1S/C15H22O2/c1-8-4-5-11-9(2)6-14-13(7-12(8)11)10(3)15(16)17-14/h9-11,13-14H,4-7H2,1-3H3 1060.0;348.0;1244.0;1516.0;696.0;796.0;1244.0;796.0;1416.0;1504.0;696.0;1256.0;960.0;960.0;1060.0 2 57.0694:[C][C][C][C];91.0535:[C]1[C][C]=[C][C]1[C][C];95.0482:[C]([C])([C][C][C])[C]=O;95.0864:[C]1[C]C([C])=C([C])[C]1;111.0452:[C]1([C])[C][C]([C])OC1=O;123.0439:[C][C][C]1[C][C]([C])C(=O)O1;125.0601:[C]1([C])[C]([C])[C]([C])OC1=O;125.0955:[C]([C])[C][C][C][C]([C])[C]=O;135.0786:C([C])([C])=[C][C][C][C]([C])[C]=O;141.0915:[C]([C])[C][C]1[C][C]([C])C(=O)O1;161.0962:[C]1[C][C]=C2[C][C][C]([C][C]([C])[C]12)[O];179.1064:[C]1([C])[C][C]2[C]([C][C][C]1)[C]([C])C(=O)O2;180.1092:[C]1([C])[C][C]2[C]([C][C][C]1)[C]([C])C(=O)O2;181.1119:[C]1([C])[C][C]2[C]([C][C][C]1)[C]([C])C(=O)O2;219.1372:[C]1[C][C]=C2[C][C]3[C]([C])C(=O)O[C]3[C][C]([C])[C]12 234.161979944 CNP0267303 C15H22O2 57.0694:[C4H7+H]+H+;91.0535:[C7H9-2H]+;95.0482:[C6H8O-H]+;95.0864:[C7H10]+H+;111.0452:[C6H8O2-H]+;123.0439:[C7H9O2-2H]+;125.0601:[C7H10O2-H]+;125.0955:[C8H12O]+H+;135.0786:[C9H12O-H]+;141.0915:[C8H12O2]+H+;161.0962:[C11H15O-2H]+;179.1064:[C11H15O2]+;180.1092:[C11H15O2]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA QAOTVNIYGMUCEE 215.7171474367576 57.0694_99.9;91.0535_48.6;95.0482_32.4;95.0864_12.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 15 35 957 957_CNP0267303 0.7291364263727743 0.6593660058705291 InChI=1S/C15H22O2/c1-8-7-9(16)12-13-11(8)15(12,4)6-5-10(17)14(13,2)3/h7,10-13,17H,5-6H2,1-4H3 1256.0;348.0;1856.0;1492.0;1392.0;1392.0;1392.0;1539.0;1492.0;1392.0;696.0;1392.0;1244.0;796.0;1044.0;1044.0;1144.0 2 57.0694:[C]([C])([C])[C];91.0535:[C]([C])[C]1[C][C][C]1[C];93.037:[C]1([C]=O)[C][C][C]1[C];95.0482:[C]1([C]=O)[C][C][C]1[C];95.0864:C([C])(=[C])[C][C]([C])[C];107.0502:C1([C])=[C]C([C][C][C]1)=O;117.0714:C1([C])=[C][C][C]2[C][C]1[C]2[C];125.0601:[C]([C]=O)[C]C([C])([C])[C][O];125.0955:[C]([C][C][O])C1([C])[C][C][C]1;135.0786:C1([C])=[C]C([C]2[C][C]1[C]2[C])=O;141.0915:[C]([C])(C([C])([C])[C][C][C]=O)[O];159.0807:[C]1=[C]C([C]2[C]([C]1[C]2[C])[C]([C])[C])=O;161.0962:[C]([C])C1([C])[C]2C([C])=[C]C([C]1[C]2)=O;179.1064:[C]1[C][C]([C]([C])[C]2[C]C1([C])[C]2[C]=O)[O];180.1092:[C]1[C][C]([C]([C])[C]2[C]C1([C])[C]2[C]=O)[O];181.1119:[C]1[C][C]([C]([C])[C]2[C]C1([C])[C]2[C]=O)[O];219.1372:[C]1[C][C](C([C])([C])[C]2[C]3[C]=[C]C([C]2C13[C])=O)[O] 234.161979944 CNP0207430 C15H22O2 57.0694:[C4H6+2H]+H+;91.0535:[C7H9-2H]+;93.037:[C6H6O-H]+;95.0482:[C6H6O]+H+;95.0864:[C7H10]+H+;107.0502:[C7H7O]+;117.0714:[C9H10-H]+;125.0601:[C7H10O2-H]+;125.0955:[C8H12O]+H+;135.0786:[C9H10O]+H+;141.0915:[C8H12O2]+H+;159.0807:[C11H13O-2H]+;161.0962:[C11H14O-H]+;179.1064:[C11H15O2]+;180.1092:[C11H15O2]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA ZSUBHNATSGTQDE 215.6444943601396 57.0694_99.9;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;117.0714_12.4;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 17 35 957 957_CNP0207430 0.7171583647573583 0.6592775039809856 InChI=1S/C15H22O2/c1-10-6-11-7-13(2,9-16)8-12(11)14(3,17)15(10)4-5-15/h6-7,12,16-17H,4-5,8-9H2,1-3H3 1256.0;348.0;1156.0;1244.0;1044.0;1256.0;1244.0;1244.0;696.0;1044.0;1144.0;1244.0;796.0;1044.0;1044.0;1144.0 2 57.0694:[C]([C])([C])[C];91.0535:[C]1=[C]C([C])([C][C]1)[C];93.037:[C]1=[C][C]([C][C]1)[C][O];95.0482:[C]1=[C][C]([C][C]1)[C][O];95.0864:[C]1=[C]C([C])([C][C]1)[C];107.0502:[C]1[C]C1([C]=[C])[C]([C])[O];117.0714:[C]([C])=[C]C1=[C][C]([C])[C][C]1;125.0955:[C]1[C]C1(C([C])=[C])[C]([C])[O];135.0786:[C]=[C]C1=[C]C([C])([C][C]1)[C][O];141.0915:[C]1=[C][C]([C][C]1[C]([C])[O])[C][O];159.0807:[C]1[C]C12[C]=[C]C(=[C])[C]([C])C2([C])[O];161.0962:[C]1[C]C12C([C])=[C]C(=[C])[C]C2([C])[O];179.1064:[C]=[C]C1=[C]C([C])([C][C]1[C]([C])[O])[C][O];180.1092:[C]=[C]C1=[C]C([C])([C][C]1[C]([C])[O])[C][O];181.1119:[C]=[C]C1=[C]C([C])([C][C]1[C]([C])[O])[C][O];219.1372:[C]1[C]C12[C]=[C]C3=[C]C([C])([C][C]3C2([C])[O])[C][O] 234.161979944 CNP0193333 C15H22O2 57.0694:[C4H6+2H]+H+;91.0535:[C7H8-H]+;93.037:[C6H7O-2H]+;95.0482:[C6H7O]+;95.0864:[C7H8+2H]+H+;107.0502:[C7H9O-2H]+;117.0714:[C9H11-2H]+;125.0955:[C8H12O]+H+;135.0786:[C9H11O]+;141.0915:[C8H11O2+H]+H+;159.0807:[C11H13O-2H]+;161.0962:[C11H14O-H]+;179.1064:[C11H15O2]+;180.1092:[C11H15O2]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA HATGYIKPEPJDJM 215.61554997257548 57.0694_99.9;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;117.0714_12.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 16 35 957 957_CNP0193333 0.7112405225488461 0.6585330583177168 InChI=1S/C15H22O2/c1-8-10-4-12-14(2,5-9-6-15(9,12)3)7-11(10)17-13(8)16/h8-12H,4-7H2,1-3H3 1492.0;1392.0;348.0;1244.0;1504.0;1144.0;1256.0;796.0;796.0;696.0;696.0;796.0 2 57.0694:[C]([C])([C])[C];91.0535:[C]12[C][C][C]C2([C])[C]1;95.0482:[C]([C])([C][C][C])[C]=O;95.0864:[C]12[C][C][C]C2([C])[C]1;111.0452:[C]1([C])[C][C]([C])OC1=O;125.0601:[C]1([C])[C]([C])[C]([C])OC1=O;141.0915:[C]([C])C(=O)O[C][C][C]([C])[C];161.0962:[C]12[C][C]3[C][C]([C][C][C]3C2([C])[C]1)[O];179.1064:[C]1([C])[C]2[C][C]C([C])([C])[C][C]2OC1=O;180.1092:[C]1([C])[C]2[C][C]C([C])([C])[C][C]2OC1=O;181.1119:[C]1([C])[C]2[C][C]C([C])([C])[C][C]2OC1=O;219.1372:[C]12[C]C3([C])[C][C]4[C]([C][C]3C2([C])[C]1)[C]C(=O)O4 234.161979944 CNP0194332 C15H22O2 57.0694:[C4H7+H]+H+;91.0535:[C7H9-2H]+;95.0482:[C6H8O-H]+;95.0864:[C7H9+H]+H+;111.0452:[C6H8O2-H]+;125.0601:[C7H10O2-H]+;141.0915:[C8H12O2]+H+;161.0962:[C11H15O-2H]+;179.1064:[C11H16O2-H]+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA SBAMSVPJQFNYQW 215.3720803256648 57.0694_99.9;91.0535_48.6;95.0482_32.4;95.0864_12.4;111.0452_14.3;125.0601_15.4;141.0915_11.3;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 12 35 957 957_CNP0194332 0.7134563773697213 0.6582501703861721 InChI=1S/C15H22O2/c1-10(6-8-14-15(3,4)17-14)12-7-5-11(2)13(16)9-12/h5,7,9-10,14,16H,6,8H2,1-4H3 696.0;1672.0;348.0;808.0;696.0;896.0;1572.0;348.0;708.0;1572.0;348.0;2032.0;1256.0;1056.0;1156.0;1256.0;1224.0 2 57.0694:[C][C][C][C];79.0206:[c][c][c]c([c])[O];91.0535:[c]1[c]c([C])[c][c][c]1;93.037:[c]1[c][c]c([c][c]1)[O];95.0482:[c]1[c][c]c([c][c]1)[O];95.0864:[C][C][C]([C])c([c])[c];107.0502:[c]1[c]c([C])c([c][c]1)[O];117.0714:[c]1[c]c([C])[c][c]c1[C][C];125.0955:[C]([C][C][c])[C]1C([C])([C])O1;135.0786:[c]1[c]c([C])c([c]c1[C][C])[O];141.0915:[C]([C][C]([C])[c][c][c][O])[C][O];159.0807:[c]1[c]c([C])c([c]c1[C][C][C][C])[O];161.0962:[c]1[c]c([C])c([c]c1[C][C][C][C])[O];179.1064:[c]1[c]c([C])c([c]c1[C][C][C][C][O])[O];180.1092:[c]1[c]c([C])c([c]c1[C][C][C][C][O])[O];181.1119:[C]([C][C]([C])[c][c][c][O])[C]1C([C])([C])O1;219.1372:[c]1[c]c([C])c([c]c1[C][C][C][C]2C([C])([C])O2)[O] 234.161979944 CNP0122170 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H4O-H]+;91.0535:[C7H5+H]+H+;93.037:[C6H4O]+H+;95.0482:[C6H4O+2H]+H+;95.0864:[C7H10]+H+;107.0502:[C7H7O]+;117.0714:[C9H9]+;125.0955:[C8H12O]+H+;135.0786:[C9H11O]+;141.0915:[C8H11O2+H]+H+;159.0807:[C11H13O-2H]+;161.0962:[C11H13O]+;179.1064:[C11H13O2+H]+H+;180.1092:[C11H13O2+2H]+H+;181.1119:[C11H17O2]+;219.1372:[C14H19O2]+ UHFFFAOYSA BQAQGBHVNVLESL 215.27956232440997 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;117.0714_12.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 17 35 957 957_CNP0122170 0.8009995195480653 0.6572561750484395 InChI=1S/C15H22O2/c1-11(2)14-9-8-13(3)6-4-12(10-16)5-7-15(13,14)17-14/h4,10-11H,5-9H2,1-3H3 1492.0;348.0;1244.0;796.0;1244.0;1404.0;1504.0;1404.0;1044.0;1244.0;796.0;896.0;1044.0;1144.0 2 57.0694:[C]([C])([C])[C];93.037:[C]1[C][C]([C])[C]2[C]1O2;95.0482:[C][C]=C([C][C])[C]=O;107.0502:[C]1[C]C([C])([C])[C]2[C]1O2;111.0452:[C]([C]C(=[C])[C]=O)[C][O];123.0439:[C][C]=C([C][C][C][O])[C]=O;125.0601:[C][C]=C([C][C][C][O])[C]=O;125.0955:[C]([C])[C]1C([C])([C]([C])[C])O1;135.0786:[C]([C])C12C([C])([C])[C][C][C]1O2;161.0962:[C]1[C]=[C][C][C]C23C1([C])[C][C][C]2O3;179.1064:[C]1[C]=C([C][C]C23[C]1[C][C][C]2O3)[C]=O;180.1092:[C]([C]C(=[C])[C]=O)[C]1C([C])([C]([C])[C])O1;181.1119:[C]([C]C(=[C])[C]=O)[C]1C([C])([C]([C])[C])O1;219.1372:[C]1[C]=C([C][C]C23C1([C])[C][C]C2([C][C])O3)[C]=O 234.161979944 CNP0116838 C15H22O2 57.0694:[C4H7+H]+H+;93.037:[C6H7O-2H]+;95.0482:[C6H8O-H]+;107.0502:[C7H9O-2H]+;111.0452:[C6H6O2]+H+;123.0439:[C7H8O2-H]+;125.0601:[C7H8O2]+H+;125.0955:[C8H13O]+;135.0786:[C9H13O-2H]+;161.0962:[C11H14O-H]+;179.1064:[C11H12O2+2H]+H+;180.1092:[C11H15O2]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA ADQAOLOAIMXAQN 214.95447789468005 57.0694_99.9;93.037_70.2;95.0482_32.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 14 35 957 957_CNP0116838 0.7238190820931145 0.6532812105424409 InChI=1S/C15H22O2/c1-9-4-13(17)15(3)11(9)5-10-6-14(2,8-16)7-12(10)15/h4,10-12,16H,5-8H2,1-3H3 1244.0;1592.0;348.0;1539.0;1044.0;1144.0;1044.0;796.0;796.0;1144.0;1392.0;1244.0;796.0;1044.0;1044.0;1144.0 2 57.0694:[C]([C])([C])[C];79.0206:C([C])(=[C][C]=O)[C];91.0535:C1([C])=[C][C][C]([C])[C]1;93.037:[C]1=[C]C([C]([C])[C]1)=O;95.0482:[C]1=[C]C([C]([C])[C]1)=O;95.0864:[C]1([C])[C][C]([C])[C][C]1;107.0502:C1([C])=[C]C([C]([C])[C]1)=O;125.0955:[C]1([C])[C]C([C])([C][C]1)[C][O];135.0786:[C]1=[C]C(C2([C])[C]1[C][C][C]2)=O;141.0915:[C]([C][C]([C])[C][O])[C]([C])[C]=O;159.0807:[C]1=[C]C(C2([C])[C]1[C][C]([C])[C]2[C])=O;161.0962:C1([C])=[C]C(C2([C])[C]1[C][C][C]2[C])=O;179.1064:[C]12[C][C]C([C])([C]2[C][C]([C]1)[C][O])[C]=O;180.1092:[C]12[C][C]C([C])([C]2[C][C]([C]1)[C][O])[C]=O;181.1119:[C]12[C][C]C([C])([C]2[C][C]([C]1)[C][O])[C]=O;219.1372:[C]1=[C]C(C2([C])[C]1[C][C]3[C]C([C])([C][C]32)[C][O])=O 234.161979944 CNP0356043 C15H22O2 57.0694:[C4H6+2H]+H+;79.0206:[C5H5O-2H]+;91.0535:[C7H8-H]+;93.037:[C6H5O]+;95.0482:[C6H5O+H]+H+;95.0864:[C7H10]+H+;107.0502:[C7H8O-H]+;125.0955:[C8H14O-H]+;135.0786:[C9H9O+H]+H+;141.0915:[C8H12O2]+H+;159.0807:[C11H13O-2H]+;161.0962:[C11H14O-H]+;179.1064:[C11H15O2]+;180.1092:[C11H15O2]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA UVSPCYVKHYHCBU 213.65447273310997 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 16 35 957 957_CNP0356043 0.7115804729863944 0.6507656230681163 InChI=1S/C15H22O2/c1-10-7-12(16)9-15(4)6-5-11(8-13(10)15)14(2,3)17/h7-8,11,17H,5-6,9H2,1-4H3 1256.0;1408.0;348.0;1244.0;1392.0;1408.0;1144.0;1308.0;1539.0;1308.0;696.0;796.0;696.0;1044.0;1044.0;1144.0 2 57.0694:[C]([C])([C])[C];79.0206:C([C])(=[C][C]=O)[C];91.0535:[C]1[C][C][C]=[C][C]1[C];93.037:C([C])(=[C][C]=O)[C]=[C];95.0482:C([C])([C][C]([C])[C])=O;95.0864:[C]1[C][C][C]=[C][C]1[C];107.0502:[C]1=[C]C([C][C]([C])[C]1)=O;117.0714:C1([C])=[C][C][C][C]([C])C1=[C];125.0955:[C]([C])[C]=[C][C]C([C])([C])[O];135.0786:C1([C])=[C]C([C][C]([C])C1=[C])=O;159.0807:[C]1[C][C][C]=C2[C]=[C]C([C]C12[C])=O;161.0962:[C]1[C][C][C]=C2[C]=[C]C([C]C12[C])=O;179.1064:C([C])(=[C][C]=O)[C]=[C][C]([C])C([C])([C])[O];180.1092:C([C])(=[C][C]=O)[C]=[C][C]([C])C([C])([C])[O];181.1119:C([C])(=[C][C]=O)[C]=[C][C]([C])C([C])([C])[O];219.1372:[C]1[C][C]([C]=C2[C]=[C]C([C]C12[C])=O)C([C])([C])[O] 234.161979944 CNP0358488 C15H22O2 57.0694:[C4H6+2H]+H+;79.0206:[C5H4O-H]+;91.0535:[C7H9-2H]+;93.037:[C6H5O]+;95.0482:[C6H8O-H]+;95.0864:[C7H9+H]+H+;107.0502:[C7H6O]+H+;117.0714:[C9H10-H]+;125.0955:[C8H12O]+H+;135.0786:[C9H10O]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H12O]+H+;179.1064:[C11H15O2]+;180.1092:[C11H15O2]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA BCAFBFZQLANMLN 212.83175426705367 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;117.0714_12.4;125.0955_19.4;135.0786_10.8;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 16 35 957 957_CNP0358488 0.71848986520637 0.6491751444251389 InChI=1S/C15H22O2/c1-10(2)15(17)6-5-14(4)8-12(16)7-11(3)13(14)9-15/h7,13,17H,1,5-6,8-9H2,2-4H3 1144.0;348.0;1592.0;1244.0;1056.0;1044.0;696.0;796.0;896.0;1044.0;796.0 2 57.0694:[C]([C])([C])[C];93.037:C([C])(=[C]C([C])=O)[C];95.0482:[C]([C])C([C])([C]=[C])[O];95.0864:[C]([C])[C]([C])C(=[C])[C];107.0502:[C]1=[C]C([C][C]([C])[C]1)=O;125.0955:[C]1[C]C([C])([C])[C][C][C]1[O];135.0786:C1([C])=[C]C([C]C([C])([C])[C]1)=O;179.1064:[C]1[C]C2([C])[C]C([C]=[C][C]2[C][C]1[O])=O;180.1092:[C]1[C]C2([C])[C]C([C]=[C][C]2[C][C]1[O])=O;181.1119:[C]1[C]C2([C])[C]C([C]=[C][C]2[C][C]1[O])=O;219.1372:[C]1[C]C2([C])[C]C([C]=C([C])[C]2[C]C1([C]=[C])[O])=O 234.161979944 CNP0232896 C15H22O2 57.0694:[C4H7+H]+H+;93.037:[C6H7O-2H]+;95.0482:[C6H9O-2H]+;95.0864:[C7H10]+H+;107.0502:[C7H7O]+;125.0955:[C8H13O]+;135.0786:[C9H12O-H]+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H14O2+2H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA SAJFRLDIWQUNCQ 212.31159101978005 57.0694_99.9;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;125.0955_19.4;135.0786_10.8;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 11 35 957 957_CNP0232896 0.7148559678414466 0.6482302196155394 InChI=1S/C15H22O2/c1-11(2)15(17)9-8-14(3)7-6-12(10-16)4-5-13(14)15/h6,10,13,17H,1,4-5,7-9H2,2-3H3 1492.0;348.0;1592.0;796.0;1492.0;1492.0;696.0;796.0;896.0;1044.0;796.0 2 57.0694:[C]([C])([C])[C];93.037:[C]([C]=[C][C]=O)[C][C];95.0482:[C][C]C(=[C][C])[C]=O;95.0864:[C][C]C([C])([C])[C][C];107.0502:[C]([C]=[C][C]=O)[C]([C])[C];125.0955:[C]1[C]C([C])([C])[C]([C])[C]1[O];135.0786:[C]1[C]C(=[C][C][C]([C])[C]1)[C]=O;179.1064:[C]1[C]C(=[C][C][C]2[C][C][C]([C]12)[O])[C]=O;180.1092:[C]1[C]C(=[C][C][C]2[C][C][C]([C]12)[O])[C]=O;181.1119:[C]1[C]C(=[C][C][C]2[C][C][C]([C]12)[O])[C]=O;219.1372:[C]1[C]C(=[C][C]C2([C])[C][C]C([C]=[C])([C]12)[O])[C]=O 234.161979944 CNP0369606 C15H22O2 57.0694:[C4H7+H]+H+;93.037:[C6H7O-2H]+;95.0482:[C6H8O-H]+;95.0864:[C7H12-H]+;107.0502:[C7H8O-H]+;125.0955:[C8H13O]+;135.0786:[C9H12O-H]+;179.1064:[C11H14O2]+H+;180.1092:[C11H14O2+H]+H+;181.1119:[C11H14O2+2H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA PCZBIBVQEWVBFK 212.0025550201073 57.0694_99.9;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;125.0955_19.4;135.0786_10.8;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 11 35 957 957_CNP0369606 0.7115628847437638 0.6444469513000658 InChI=1S/C15H22O2/c1-10-9-17-12-8-14(2)5-4-6-15(3,16)13(14)7-11(10)12/h9,13,16H,4-8H2,1-3H3 1256.0;796.0;348.0;2282.0;796.0;696.0;1492.0;796.0;796.0;1144.0;2151.0;2151.0;1244.0;796.0;1144.0;1244.0;1492.0 2 57.0694:[C]([C])[C][C];79.0206:c1([C])[c]o[c][c]1;91.0535:c([C])([c])c([C])[c][C];93.037:c1([C])[c]oc([C])[c]1;95.0482:c1([C])[c]oc([C])[c]1;95.0864:[C]([C][C])[C]([C])[C][C];107.0502:c1([C])[c]oc([C])c1[C];125.0955:[C]1[C][C]C([C])([C][C]1[C])[O];135.0786:[c]1[c]oc2[C][C]([C])[C][C]c12;141.0915:c([C])([c]o)[c][C][C][C]([C])[O];157.121:[C]([C][C][C]([C])[O])[C]([C])[C][c]o;159.0807:[C]([C])C1([C])[C]c2c([C][C]1)[c][c]o2;161.0962:c1([C])[c]oc2[C]C([C])([C])[C][C]c12;179.1064:[c]1[c]oc2[C][C]([C])[C]([C]c12)[C]([C])[O];180.1092:[c]1[c]oc2[C][C]([C])[C]([C]c12)[C]([C])[O];181.1119:c1([C])[c]oc([C])c1[C][C]C([C])([C])[O];219.1372:[C]1[C][C]C([C])([C]2[C]c3[c][c]oc3[C]C12[C])[O] 234.161979944 CNP0283088 C15H22O2 57.0694:[C4H6+2H]+H+;79.0206:[C5H4O-H]+;91.0535:[C7H8-H]+;93.037:[C6H6O-H]+;95.0482:[C6H6O]+H+;95.0864:[C7H12-H]+;107.0502:[C7H8O-H]+;125.0955:[C8H14O-H]+;135.0786:[C9H9O+H]+H+;141.0915:[C8H11O2+H]+H+;157.121:[C9H15O2+H]+H+;159.0807:[C11H13O-2H]+;161.0962:[C11H14O-H]+;179.1064:[C11H13O2+H]+H+;180.1092:[C11H13O2+2H]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA SUKDEKGXCURCRC 210.76524376102608 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;157.121_10.8;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 17 35 957 957_CNP0283088 0.7221757903219828 0.6427564879423557 InChI=1S/C15H22O2/c1-17-15-9-7-12(8-10-15)5-6-13-3-2-4-14(16)11-13/h7-10,13-14,16H,2-6,11H2,1H3 1144.0;1684.0;360.0;808.0;708.0;908.0;708.0;348.0;1056.0;1772.0;348.0;1156.0;796.0;1156.0;1256.0;2020.0 2 57.0694:[C]([C])[C][C];79.0206:[c]([c])c([c][c])[O];91.0535:[c]1[c]c([C])[c][c][c]1;93.037:[c]1[c][c][c][c]c1[O];95.0482:[c]1[c][c][c][c]c1[O];95.0864:[C]1[C][C][C][C][C]1[C];107.0502:[c]1[c][c][c][c]c1O[C];117.0714:[C]([C]c1[c][c][c][c][c]1)[C];125.0955:[C][C][c][c][c]c([c])O[C];135.0786:[C][C]c1[c][c]c([c][c]1)O[C];159.0807:[C]([C]c1[c][c][c][c][c]1)[C][C][C][O];161.0962:[C]([C]c1[c][c]c([c][c]1)O[C])[C][C];179.1064:[C]([C]c1[c][c]c([c][c]1)[O])[C][C][C][O];180.1092:[C]([C]c1[c][c]c([c][c]1)[O])[C][C][C][O];181.1119:[C]([C][c][c][c]c([c])O[C])[C][C][C][O];219.1372:[C]1[C][C][C]([C][C]1[C][C]c2[c][c]c([c][c]2)[O])[O] 234.161979944 CNP0158901 C15H22O2 57.0694:[C4H7+H]+H+;79.0206:[C5H4O-H]+;91.0535:[C7H5+H]+H+;93.037:[C6H4O]+H+;95.0482:[C6H4O+2H]+H+;95.0864:[C7H11]+;107.0502:[C7H7O]+;117.0714:[C9H8]+H+;125.0955:[C8H10O+2H]+H+;135.0786:[C9H11O]+;159.0807:[C11H12O-H]+;161.0962:[C11H14O-H]+;179.1064:[C11H13O2+H]+H+;180.1092:[C11H13O2+2H]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA OWOQHWBQEWIZCC 210.21238068837425 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;117.0714_12.4;125.0955_19.4;135.0786_10.8;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 16 35 957 957_CNP0158901 0.8129371672977255 0.6418841177130743 InChI=1S/C15H22O2/c1-9-5-4-7-15(3)8-6-11-10(2)14(16)17-13(11)12(9)15/h10-11,13H,4-8H2,1-3H3 1060.0;348.0;1244.0;1504.0;1144.0;796.0;1492.0;796.0;1404.0;1404.0;1256.0;960.0;960.0;1060.0 2 57.0694:[C]([C])[C][C];91.0535:[C]1[C][C][C]([C])[C]=[C]1;95.0482:[C]([C])C([C])=[C][C][O];95.0864:[C]1[C][C][C]([C])[C]=[C]1;111.0452:[C]1([C])[C]([C])[C]OC1=O;123.0439:[C]([C])C([C])=[C][C]O[C]=O;125.0601:[C][C][C]1[C]([C])C(=O)O[C]1;125.0955:[C]([C][C][C]([C])[C]=O)[C][C];141.0915:[C]([C][C][C]([C])C(=O)[O])[C][C];161.0962:[C]1[C][C]C2([C])[C][C][C][C](C2=[C]1)[O];179.1064:[C]1[C][C]2[C]([C])C(=O)O[C]2[C]C1([C])[C];180.1092:[C]1[C][C]2[C]([C])C(=O)O[C]2[C]C1([C])[C];181.1119:[C]1[C][C]2[C]([C])C(=O)O[C]2[C]C1([C])[C];219.1372:[C]1[C][C]C2([C])[C][C][C]3[C]([C])C(=O)O[C]3C2=[C]1 234.161979944 CNP0267642 C15H22O2 57.0694:[C4H7+H]+H+;91.0535:[C7H9-2H]+;95.0482:[C6H8O-H]+;95.0864:[C7H9+H]+H+;111.0452:[C6H8O2-H]+;123.0439:[C7H8O2-H]+;125.0601:[C7H10O2-H]+;125.0955:[C8H12O]+H+;141.0915:[C8H12O2]+H+;161.0962:[C11H15O-2H]+;179.1064:[C11H15O2]+;180.1092:[C11H15O2]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA IVACOVAJGWWAAS 209.9270735367872 57.0694_99.9;91.0535_48.6;95.0482_32.4;95.0864_12.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;141.0915_11.3;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 14 35 957 957_CNP0267642 0.729082148280731 0.6402630796641892 InChI=1S/C15H22O2/c1-10(9-16)13-4-5-15(8-13)11(2)6-14(17)7-12(15)3/h6,12-13,16H,1,4-5,7-9H2,2-3H3 1144.0;348.0;1244.0;1244.0;1044.0;1044.0;1044.0;696.0;796.0;1244.0;796.0;1044.0;1044.0;1144.0 2 57.0694:[C][C][C][C];91.0535:[C]1[C][C]([C][C]1)[C]=[C];93.037:[C]=[C]C([C][C][C])=O;95.0482:[C]=[C]C([C][C][C])=O;95.0864:[C]1[C][C][C][C]1[C][C];107.0502:[C]1=[C]C([C][C]([C])[C]1)=O;125.0955:[C]1[C][C]([C][C]1)C(=[C])[C][O];135.0786:C1([C])=[C]C([C][C]([C])[C]1[C])=O;159.0807:[C]1[C][C]([C][C]1C([C])=[C][C]=O)[C]=[C];161.0962:[C]1[C][C][C]C12[C]=[C]C([C][C]2[C])=O;179.1064:[C]1[C][C]([C][C]1[C][C][C]=O)C(=[C])[C][O];180.1092:[C]1[C][C]([C][C]1[C][C][C]=O)C(=[C])[C][O];181.1119:[C]1[C][C]([C][C]1[C][C][C]=O)C(=[C])[C][O];219.1372:[C]1[C][C]([C]C12[C]=[C]C([C][C]2[C])=O)C(=[C])[C][O] 234.161979944 CNP0137232 C15H22O2 57.0694:[C4H7+H]+H+;91.0535:[C7H9-2H]+;93.037:[C6H7O-2H]+;95.0482:[C6H7O]+;95.0864:[C7H11]+;107.0502:[C7H7O]+;125.0955:[C8H12O]+H+;135.0786:[C9H12O-H]+;159.0807:[C11H13O-2H]+;161.0962:[C11H14O-H]+;179.1064:[C11H15O2]+;180.1092:[C11H15O2]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA NGHJSKWBHDRUJT 209.3969158894744 57.0694_99.9;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;125.0955_19.4;135.0786_10.8;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 14 35 957 957_CNP0137232 0.7082721524967153 0.6381769412974098 InChI=1S/C15H22O2/c1-9-5-4-6-15(3)8-13-11(7-12(9)15)10(2)14(16)17-13/h10-11,13H,4-8H2,1-3H3 1060.0;348.0;1244.0;1516.0;1144.0;796.0;1756.0;796.0;1504.0;1392.0;1256.0;960.0;960.0;1044.0 2 57.0694:[C]([C])[C][C];91.0535:[C]1[C][C][C]([C])[C]=[C]1;95.0482:[C]([C])([C][C][C])[C]=O;95.0864:[C]1[C][C][C]([C])[C]=[C]1;111.0452:[C]1([C])[C][C]([C])OC1=O;123.0439:[C]1([C])[C]([C][C])[C]OC1=O;125.0601:[C]1([C])[C]([C])[C]([C])OC1=O;135.0786:C([C])([C])=[C][C][C][C]([C])[C]=O;141.0915:[C]([C])C(=O)O[C][C][C]([C])[C];161.0962:[C]1[C][C]C2([C])[C][C]([C][C]C2=[C]1)[O];179.1064:[C]1([C])[C]2[C][C]C([C])([C])[C][C]2OC1=O;180.1092:[C]1([C])[C]2[C][C]C([C])([C])[C][C]2OC1=O;181.1119:[C][C][C][C]([C])[C][C]1[C][C]([C])C(=O)O1;219.1372:[C]1[C][C]C2([C])[C][C]3[C]([C]C2=[C]1)[C]([C])C(=O)O3 234.161979944 CNP0206811 C15H22O2 57.0694:[C4H7+H]+H+;91.0535:[C7H9-2H]+;95.0482:[C6H8O-H]+;95.0864:[C7H9+H]+H+;111.0452:[C6H8O2-H]+;123.0439:[C7H8O2-H]+;125.0601:[C7H10O2-H]+;135.0786:[C9H12O-H]+;141.0915:[C8H12O2]+H+;161.0962:[C11H15O-2H]+;179.1064:[C11H15O2]+;180.1092:[C11H15O2]+H+;181.1119:[C11H17O2]+;219.1372:[C14H19O2]+ UHFFFAOYSA WCKUJGKZDWKKKF 208.71464799991963 57.0694_99.9;91.0535_48.6;95.0482_32.4;95.0864_12.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;135.0786_10.8;141.0915_11.3;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 14 35 957 957_CNP0206811 0.7182661127759707 0.6378944501711802 InChI=1S/C15H22O2/c1-11(9-16)12-5-7-15(2)6-3-4-13(10-17)14(15)8-12/h10,12,16H,1,3-9H2,2H3 1144.0;1592.0;348.0;1244.0;1492.0;1044.0;1056.0;1044.0;1392.0;796.0;1244.0;796.0;1044.0;1044.0;1144.0 2 57.0694:[C][C][C][C];79.0206:C([C])([C]=O)=[C][C];91.0535:[C]1[C][C][C]([C])[C]=[C]1;93.037:[C]([C]=O)=[C][C]([C])[C];95.0482:[C]([C])C([C]=O)=[C][C];95.0864:[C][C][C]([C])C(=[C])[C];107.0502:[C]1[C][C][C][C]=C1[C]=O;125.0955:[C]([C][C]C(=[C])[C][O])[C][C];135.0786:[C]1[C][C]C([C])([C])[C]=C1[C]=O;159.0807:[C]1[C][C]([C]C(=[C][C]=O)[C]1[C])[C]=[C];161.0962:[C]1[C][C][C]2[C][C][C][C]C2=C1[C]=O;179.1064:[C]([C])C([C]=O)=[C][C][C]([C])C(=[C])[C][O];180.1092:[C]([C])C([C]=O)=[C][C][C]([C])C(=[C])[C][O];181.1119:[C]([C])C([C]=O)=[C][C][C]([C])C(=[C])[C][O];219.1372:[C]1[C][C][C]2[C][C][C]([C]C2=C1[C]=O)C(=[C])[C][O] 234.161979944 CNP0173400 C15H22O2 57.0694:[C4H7+H]+H+;79.0206:[C5H5O-2H]+;91.0535:[C7H9-2H]+;93.037:[C6H6O-H]+;95.0482:[C6H7O]+;95.0864:[C7H10]+H+;107.0502:[C7H7O]+;125.0955:[C8H13O]+;135.0786:[C9H12O-H]+;159.0807:[C11H13O-2H]+;161.0962:[C11H14O-H]+;179.1064:[C11H15O2]+;180.1092:[C11H15O2]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA MPIQRISIOKLHTG 208.62225977314628 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;125.0955_19.4;135.0786_10.8;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 15 35 957 957_CNP0173400 0.7090278723270749 0.6371725135800496 InChI=1S/C15H22O2/c1-7-5-11(17)13-8(2)10(16)6-9-14(12(7)13)15(9,3)4/h7,9,11-12,14,17H,5-6H2,1-4H3 1492.0;348.0;1244.0;1044.0;1392.0;1244.0;1044.0;1492.0;1044.0;696.0;1056.0;1492.0;796.0;1144.0;1244.0;1392.0 2 57.0694:[C]([C])([C])[C];93.037:[C]1([C][C]=O)[C][C]1[C];95.0482:[C]1([C][C]=O)[C][C]1[C];95.0864:[C]1([C])[C]([C])C1([C])[C];107.0502:[C]1[C][C](C(=[C][C])[C]1)[O];111.0452:C([C])([C]=O)=[C][C]([C])[O];123.0439:C([C])(C([C][C])=O)=[C][C][O];125.0601:C([C])(C([C])=O)=[C][C]([C])[O];125.0955:[C]1([C])[C][C](C(=[C][C])[C]1)[O];135.0786:[C]1([C])[C][C]C(=C([C])[C]=O)[C]1;141.0915:[C]([C])[C][C]([C]=C([C])[C]=O)[O];161.0962:C=1([C])C([C][C]2[C]([C][C]1)C2([C])[C])=O;179.1064:[C]1[C][C](C2=C([C])C([C][C][C][C]12)=O)[O];180.1092:[C]1[C][C](C2=C([C])C([C][C][C][C]12)=O)[O];181.1119:C([C])(C([C][C][C]([C])[C])=O)=[C][C]([C])[O];219.1372:[C]1[C][C](C2=C([C])C([C][C]3[C]([C]12)C3([C])[C])=O)[O] 234.161979944 CNP0146223 C15H22O2 57.0694:[C4H7+H]+H+;93.037:[C6H7O-2H]+;95.0482:[C6H7O]+;95.0864:[C7H11]+;107.0502:[C7H9O-2H]+;111.0452:[C6H7O2]+;123.0439:[C7H8O2-H]+;125.0601:[C7H9O2]+;125.0955:[C8H12O]+H+;135.0786:[C9H10O]+H+;141.0915:[C8H11O2+H]+H+;161.0962:[C11H14O-H]+;179.1064:[C11H13O2+H]+H+;180.1092:[C11H13O2+2H]+H+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA NBURJTWYUXMZMQ 208.386151678752 57.0694_99.9;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 16 35 957 957_CNP0146223 0.7062919210679152 0.6371271980752122 InChI=1S/C15H22O2/c1-7-5-11(17)13-14(15(13,3)4)12-8(2)10(16)6-9(7)12/h6-8,11-14,17H,5H2,1-4H3 1492.0;1044.0;348.0;796.0;696.0;1056.0;1044.0;1592.0;1392.0;1044.0;796.0;1592.0;796.0;1144.0;1244.0;1308.0 2 57.0694:[C]([C])([C])[C];79.0206:[C]1=[C]C([C][C]1)=O;93.037:[C]1([C])C([C]=[C][C]1)=O;95.0482:[C]1([C])C([C]=[C][C]1)=O;95.0864:[C]([C])[C]1[C]C1([C])[C];107.0502:[C]1([C])C([C]=C([C])[C]1)=O;123.0439:[C]([C])([C][C][O])[C]=[C][C]=O;125.0601:[C]([C])([C][C][O])[C]=[C][C]=O;125.0955:[C][C][C]([C]1[C]C1([C])[C])[O];135.0786:[C]([C])([C])C1=[C]C([C]([C])[C]1)=O;141.0915:[C]([C])([C][C][O])C(=[C][C]=O)[C];161.0962:[C]1([C])C([C]=[C][C]1[C]2[C]C2([C])[C])=O;179.1064:[C]1[C][C]([C][C][C]2[C]([C])C([C]=C12)=O)[O];180.1092:[C]1[C][C]([C][C][C]2[C]([C])C([C]=C12)=O)[O];181.1119:[C]([C])(C([C])=O)[C][C]1[C]([C][O])C1([C])[C];219.1372:[C]1[C][C]([C]2[C]([C]3[C]([C])C([C]=C13)=O)C2([C])[C])[O] 234.161979944 CNP0433299 C15H22O2 57.0694:[C4H7+H]+H+;79.0206:[C5H3O]+;93.037:[C6H6O-H]+;95.0482:[C6H6O]+H+;95.0864:[C7H10]+H+;107.0502:[C7H7O]+;123.0439:[C7H9O2-2H]+;125.0601:[C7H9O2]+;125.0955:[C8H13O]+;135.0786:[C9H12O-H]+;141.0915:[C8H10O2+2H]+H+;161.0962:[C11H14O-H]+;179.1064:[C11H13O2+H]+H+;180.1092:[C11H13O2+2H]+H+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA QSFFRZSIPNECKW 208.3713313224699 57.0694_99.9;79.0206_12.4;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 16 35 957 957_CNP0433299 0.7038960383618912 0.6364274179848887 InChI=1S/C15H22O2/c1-11-5-7-12(8-6-11)15(4)10-9-13(17-15)14(2,3)16/h5-8,13,16H,9-10H2,1-4H3 1156.0;2132.0;348.0;348.0;2032.0;1672.0;2032.0;1772.0;808.0;2120.0;708.0;708.0;1572.0;1324.0;796.0;696.0;1572.0;1324.0;1224.0 2 57.0694:[C]([C])[C][C];79.0206:c([c])([c])[C]([C])[O];91.0535:[c]1[c]c([C])[c][c][c]1;93.037:[c]([c])c([c])[C]([C])[O];95.0482:[C]1[C][C]OC1([C])[c];95.0864:[C]([C])[C]([C])c([c])[c];107.0502:[C]1[C][C]OC1([C])[c][c];117.0714:[c]1[c]c([C])[c][c]c1[C][C];125.0601:C([C])([C])([C]O[C]([C])[c])[O];125.0955:[C]1[C][C]([C]([C])[C])O[C]1[C];135.0786:[c]1[c]c([C])[c][c]c1[C]([C])[O];141.0915:[C]1[C][C]([C]([C])[O])OC1([C])[c];157.121:[C]1[C][C](C([C])([C])[O])OC1([C])[c];159.0807:[c]1[c][c][c][c]c1C2([C])[C][C][C]O2;161.0962:[c]1[c][c][c][c]c1C2([C])[C][C][C]O2;179.1064:[c]([c])c([c])C1([C])[C][C][C]([C]([C])[O])O1;180.1092:[C]1[C][C](C([C])([C])[O])OC1([C])c([c])[c];181.1119:[C]1[C][C](C([C])([C])[O])OC1([C])c([c])[c];219.1372:[c]1[c][c][c][c]c1C2([C])[C][C][C](C([C])([C])[O])O2 234.161979944 CNP0163231 C15H22O2 57.0694:[C4H7+H]+H+;79.0206:[C5H5O-2H]+;91.0535:[C7H7]+;93.037:[C6H6O-H]+;95.0482:[C6H8O-H]+;95.0864:[C7H9+H]+H+;107.0502:[C7H9O-2H]+;117.0714:[C9H10-H]+;125.0601:[C7H11O2-2H]+;125.0955:[C8H13O]+;135.0786:[C9H10O]+H+;141.0915:[C8H12O2]+H+;157.121:[C9H15O2+H]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H12O]+H+;179.1064:[C11H15O2]+;180.1092:[C11H17O2-H]+;181.1119:[C11H17O2]+;219.1372:[C14H19O2]+ UHFFFAOYSA IFVHOZWUEJVVRF 208.1424694727573 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;117.0714_12.4;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;157.121_10.8;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 19 35 957 957_CNP0163231 0.7533924760578645 0.6354028482521656 InChI=1S/C15H22O2/c1-7-5-11-15(17-11)8(2)10(16)6-9-13(12(7)15)14(9,3)4/h7-9,11-13H,5-6H2,1-4H3 1492.0;1244.0;348.0;1244.0;796.0;1392.0;1244.0;1044.0;1492.0;1044.0;696.0;1516.0;1492.0;1244.0;1144.0;1244.0;1392.0 2 57.0694:[C]([C])([C])[C];79.0206:[C]1[C][C]2[C]([C]1)O2;93.037:[C]1([C][C]=O)[C][C]1[C];95.0482:[C]1([C])[C][C]2[C]([C]1)O2;95.0864:[C]1([C])[C]([C])C1([C])[C];107.0502:[C]1[C][C]2C([C][C])([C]1)O2;111.0452:[C]([C])([C]=O)[C]1[C]([C])O1;123.0439:[C]([C])(C([C][C])=O)[C]1[C]O1;125.0601:[C]([C])(C([C])=O)[C]1[C]([C])O1;125.0955:[C]1([C])[C][C]2C([C][C])([C]1)O2;135.0786:[C]1([C])[C][C][C]([C]([C])[C]=O)[C]1;141.0915:[C]([C])[C][C]1[C]([C]([C])[C]=O)O1;161.0962:[C]1[C][C]2[C]([C]1[C]3[C]([C])C3([C])[C])O2;179.1064:[C]1[C][C]2C3([C]([C])C([C][C][C][C]13)=O)O2;180.1092:[C]1[C][C]2C3([C]([C])C([C][C][C][C]13)=O)O2;181.1119:[C]([C])(C([C][C][C]([C])[C])=O)[C]1[C]([C])O1;219.1372:[C]1[C][C]2C3([C]([C])C([C][C]4[C]([C]13)C4([C])[C])=O)O2 234.161979944 CNP0326201 C15H22O2 57.0694:[C4H7+H]+H+;79.0206:[C5H5O-2H]+;93.037:[C6H7O-2H]+;95.0482:[C6H8O-H]+;95.0864:[C7H11]+;107.0502:[C7H9O-2H]+;111.0452:[C6H7O2]+;123.0439:[C7H8O2-H]+;125.0601:[C7H9O2]+;125.0955:[C8H12O]+H+;135.0786:[C9H12O-H]+;141.0915:[C8H11O2+H]+H+;161.0962:[C11H15O-2H]+;179.1064:[C11H13O2+H]+H+;180.1092:[C11H13O2+2H]+H+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA LDDQBOJJVLRDTL 207.8073857408351 57.0694_99.9;79.0206_12.4;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 17 35 957 957_CNP0326201 0.6955541430397724 0.6330609621588463 InChI=1S/C15H22O2/c1-8-5-9(16)6-10-12(17)7-11-13(14(11,2)3)15(8,10)4/h6,8,11-13,17H,5,7H2,1-4H3 1492.0;348.0;1256.0;1592.0;1244.0;1156.0;1044.0;1044.0;1492.0;1392.0;1392.0;1056.0;1492.0;1492.0;1144.0;1244.0;1492.0 2 57.0694:[C]([C])[C][C];91.0535:[C]1([C][C])[C]C1([C])[C];93.037:[C]([C])[C]C([C]=[C])=O;95.0482:[C]1([C][C][O])[C][C]1[C];95.0864:[C]1([C][C])[C]C1([C])[C];107.0502:[C]1[C]C([C]=[C][C]1[C])=O;111.0452:C([C])([C]=[C][C]([C])[O])=O;123.0439:C([C])([C]=[C][C]([C][C])[O])=O;125.0601:C([C])([C]=[C][C]([C][C])[O])=O;125.0955:[C]([C])[C]([C])C(=[C])[C]([C])[O];135.0786:[C]1([C])[C]C([C]=C([C])[C]1[C])=O;141.0915:[C]([C])[C]C([C]=[C][C]([C])[O])=O;161.0962:[C]1([C])[C]C([C]=[C]C1([C])[C][C][C])=O;179.1064:[C]1[C]C([C]=C2[C]([C][C][C]C12[C])[O])=O;180.1092:[C]1[C]C([C]=C2[C]([C][C][C]C12[C])[O])=O;181.1119:[C]([C])C([C])(C(=[C]C([C])=O)[C]([C])[O])[C];219.1372:[C]1[C]C([C]=C2[C]([C][C]3[C](C3([C])[C])C12[C])[O])=O 234.161979944 CNP0273468 C15H22O2 57.0694:[C4H7+H]+H+;91.0535:[C7H9-2H]+;93.037:[C6H7O-2H]+;95.0482:[C6H9O-2H]+;95.0864:[C7H9+H]+H+;107.0502:[C7H7O]+;111.0452:[C6H7O2]+;123.0439:[C7H8O2-H]+;125.0601:[C7H8O2]+H+;125.0955:[C8H12O]+H+;135.0786:[C9H10O]+H+;141.0915:[C8H11O2+H]+H+;161.0962:[C11H14O-H]+;179.1064:[C11H13O2+H]+H+;180.1092:[C11H13O2+2H]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA ALMYSFNKELLWOO 207.04147600641355 57.0694_99.9;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 17 35 957 957_CNP0273468 0.7040888309197137 0.6328386723478006 InChI=1S/C15H22O2/c1-8-10(16)7-9-13-12(8)15(9,4)6-5-11(17)14(13,2)3/h9,11-13,17H,1,5-7H2,2-4H3 1256.0;1492.0;348.0;1492.0;1492.0;1392.0;1392.0;1392.0;1539.0;1392.0;696.0;1392.0;1244.0;796.0;1144.0;1244.0;1392.0 2 57.0694:[C]([C])([C])[C];79.0206:C(=[C])([C]=O)[C][C];91.0535:[C](=[C])[C]1[C][C][C]1[C];93.037:C(=[C])(C([C])=O)[C][C];95.0482:C(=[C])(C([C])=O)[C][C];95.0864:[C]([C])[C]([C])[C][C]=[C];107.0502:C1(=[C])C([C][C][C][C]1)=O;117.0714:C1(=[C])[C][C][C]2[C][C]1[C]2[C];125.0955:[C]([C][C][O])C1([C])[C][C][C]1;135.0786:C1(=[C])C([C][C]2[C][C]1[C]2[C])=O;141.0915:[C]([C][C]=O)[C]C([C])([C])[C][O];159.0807:C1(=[C])C([C][C]2[C]([C]1[C]2[C])[C][C])=O;161.0962:[C]([C])C1([C])[C]2[C]C(C(=[C])[C]1[C]2)=O;179.1064:[C]([C][C][O])[C]1[C]2[C]C(C(=[C])[C]1[C]2)=O;180.1092:[C]([C][C][O])[C]1[C]2[C]C(C(=[C])[C]1[C]2)=O;181.1119:C(=[C])(C([C])=O)[C][C]C([C])([C])[C]([C])[O];219.1372:[C]1[C][C]([C]([C])[C]2[C]3[C]C(C(=[C])[C]2C13[C])=O)[O] 234.161979944 CNP0322564 C15H22O2 57.0694:[C4H6+2H]+H+;79.0206:[C5H4O-H]+;91.0535:[C7H8-H]+;93.037:[C6H6O-H]+;95.0482:[C6H6O]+H+;95.0864:[C7H10]+H+;107.0502:[C7H7O]+;117.0714:[C9H10-H]+;125.0955:[C8H12O]+H+;135.0786:[C9H10O]+H+;141.0915:[C8H12O2]+H+;159.0807:[C11H13O-2H]+;161.0962:[C11H14O-H]+;179.1064:[C11H13O2+H]+H+;180.1092:[C11H13O2+2H]+H+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA GGIHRTVEXPCZNG 206.96877651405637 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;117.0714_12.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 17 35 957 957_CNP0322564 0.6952211551662257 0.6318809197053453 InChI=1S/C15H22O2/c1-11(9-16)12-5-7-15(2)6-3-4-13(10-17)14(15)8-12/h4,10,12,14,16H,1,3,5-9H2,2H3 1144.0;1592.0;348.0;1244.0;1592.0;1044.0;1044.0;1044.0;1392.0;796.0;1856.0;796.0;1044.0;1044.0;1144.0 2 57.0694:[C][C][C][C];79.0206:C(=[C])([C]=O)[C][C];91.0535:[C]=1[C][C][C]([C])[C][C]1;93.037:[C]([C][C])=C([C]=O)[C];95.0482:[C]([C])=C([C]=O)[C][C];95.0864:[C]1[C][C][C][C][C]1[C];107.0502:[C]=1[C][C][C][C]C1[C]=O;125.0955:[C][C][C]([C][C])C(=[C])[C][O];135.0786:[C]=1[C][C]C([C])([C])[C]C1[C]=O;141.0915:C(=[C])([C][O])[C][C][C][C][C]=O;161.0962:[C]=1[C][C][C]2[C][C][C][C][C]2C1[C]=O;179.1064:[C]([C])=C([C]=O)[C][C][C]([C])C(=[C])[C][O];180.1092:[C]([C])=C([C]=O)[C][C][C]([C])C(=[C])[C][O];181.1119:[C]([C])=C([C]=O)[C][C][C]([C])C(=[C])[C][O];219.1372:[C]=1[C][C][C]2[C][C][C]([C][C]2C1[C]=O)C(=[C])[C][O] 234.161979944 CNP0360619 C15H22O2 57.0694:[C4H7+H]+H+;79.0206:[C5H5O-2H]+;91.0535:[C7H9-2H]+;93.037:[C6H7O-2H]+;95.0482:[C6H7O]+;95.0864:[C7H11]+;107.0502:[C7H7O]+;125.0955:[C8H13O]+;135.0786:[C9H12O-H]+;141.0915:[C8H10O2+2H]+H+;161.0962:[C11H14O-H]+;179.1064:[C11H15O2]+;180.1092:[C11H15O2]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA AIXXUWCKKGWLAZ 206.65554519417407 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 15 35 957 957_CNP0360619 0.7042577374090965 0.6293085358771624 InChI=1S/C15H22O2/c1-9-6-11-7-14(3,13(16)17)8-12(11)10(2)15(9)4-5-15/h9,11H,4-8H2,1-3H3,(H,16,17) 1244.0;348.0;1508.0;960.0;1320.0;1308.0;1244.0;1408.0;960.0;1803.0;1056.0;1060.0;1492.0;1044.0;1044.0;1144.0 2 57.0694:[C]([C])([C])[C];91.0535:[C]1([C])[C][C]([C])[C][C]1;95.0864:[C]1[C]C1([C][C])[C][C];107.0502:[C]1[C]C([C])([C][C]1)[C]=O;111.0452:[C]1[C][C]([C][C]1)C(=O)[O];117.0714:[C]1[C]C12[C][C][C][C]=C2[C];123.0439:[C]1([C])[C][C]([C][C]1)C(=O)[O];125.0601:[C]1[C]C([C])([C][C]1)C(=O)[O];125.0955:[C]1([C])[C]C([C])([C][C]1)[C][O];135.0786:[C]([C])=C1[C]C([C])([C][C]1)[C]=O;141.0915:[C]1([C])[C]C([C])([C][C]1)C(=O)[O];157.121:[C]([C])[C][C][C]C([C])([C])C(=O)[O];179.1064:[C][C][C]1[C]C([C])([C]C1=[C][C])C(=O)[O];180.1092:[C][C][C]1[C]C([C])([C]C1=[C][C])C(=O)[O];181.1119:[C][C][C]1[C]C([C])([C]C1=[C][C])C(=O)[O];219.1372:[C]1[C]C12[C][C][C]3[C]C([C])([C]C3=C2[C])C(=O)[O] 234.161979944 CNP0272102 C15H22O2 57.0694:[C4H6+2H]+H+;91.0535:[C7H9-2H]+;95.0864:[C7H11]+;107.0502:[C7H7O]+;111.0452:[C6H6O2]+H+;117.0714:[C9H11-2H]+;123.0439:[C7H8O2-H]+;125.0601:[C7H9O2]+;125.0955:[C8H11O+H]+H+;135.0786:[C9H10O]+H+;141.0915:[C8H11O2+H]+H+;157.121:[C9H15O2+H]+H+;179.1064:[C11H15O2]+;180.1092:[C11H15O2]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA UJGMUYZMHUNIBX 205.814251580324 57.0694_99.9;91.0535_48.6;95.0864_12.4;107.0502_15.4;111.0452_14.3;117.0714_12.4;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;157.121_10.8;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 16 35 957 957_CNP0272102 0.6999176488752431 0.6274406045198376 InChI=1S/C15H22O2/c1-9-5-4-7-15-8-6-11-12(14(9,15)3)10(2)13(16-11)17-15/h4,7,9-13H,5-6,8H2,1-3H3 1060.0;348.0;1504.0;1392.0;1656.0;1492.0;1392.0;1404.0;1504.0;1404.0;1880.0;960.0;960.0;1060.0 2 57.0694:[C]([C])[C][C];95.0482:[C][C]=[C][C]([C][C])[O];95.0864:[C]([C]=[C])[C]([C])[C][C];111.0452:[C]1[C][C]O[C]O[C]1[C];123.0439:[C](=[C])[C]1[C][C][C]O[C]O1;125.0601:[C](=[C])[C]1[C][C][C]O[C]O1;125.0955:[C]1([C])[C]([C]([C])O[C]1)[C][C];135.0786:[C]1[C]=[C][C](C([C])([C]1[C])[C])[O];141.0915:[C]1([C])[C]([C]([C])O[C]1[O])[C][C];161.0962:[C]1[C][C][C]2[C]([C])[C]OC1([C])[C]2[C];179.1064:[C]1[C][C]2[C]3[C]([C])[C](O2)OC1([C])[C]3[C];180.1092:[C]1[C][C]2[C]3[C]([C])[C](O2)OC1([C])[C]3[C];181.1119:[C]1[C][C]2[C]3[C]([C])[C](O2)OC1([C])[C]3[C];219.1372:[C]1[C]=[C]C23[C][C][C]4[C]([C]([C])[C](O4)O2)C3([C])[C]1 234.161979944 CNP0231994 C15H22O2 57.0694:[C4H7+H]+H+;95.0482:[C6H8O-H]+;95.0864:[C7H11]+;111.0452:[C6H7O2]+;123.0439:[C7H8O2-H]+;125.0601:[C7H8O2]+H+;125.0955:[C8H12O]+H+;135.0786:[C9H12O-H]+;141.0915:[C8H12O2]+H+;161.0962:[C11H15O-2H]+;179.1064:[C11H15O2]+;180.1092:[C11H15O2]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA GTARSQGFXOXFHP 205.20334791003552 57.0694_99.9;95.0482_32.4;95.0864_12.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 14 35 957 957_CNP0231994 0.7012701437597924 0.6265726285083538 InChI=1S/C15H22O2/c1-12-6-8-13(9-7-12)15(4,17)11-5-10-14(2,3)16/h5-10,16-17H,11H2,1-4H3 1172.0;348.0;348.0;1772.0;1572.0;1672.0;708.0;708.0;348.0;1572.0;1324.0;796.0;696.0;1572.0;1324.0;1224.0 2 57.0694:[C]([C])([C])[C];91.0535:[c]1[c]c([C])[c][c][c]1;93.037:[c]([c])c([c])[C]([C])[O];95.0482:[c]([c])c([c])[C]([C])[O];107.0502:[c]([c])c([c][c])[C]([C])[O];117.0714:[c]1[c]c([C])[c][c]c1[C][C];125.0955:[C](=[C][C][C]([C])[O])[C]([C])[C];135.0786:[c]1[c]c([C])[c][c]c1[C]([C])[O];141.0915:[C](=[C][C]C([C])([c])[O])[C]([C])[O];157.121:[C](=[C][C]C([C])([c])[O])C([C])([C])[O];159.0807:[c]1[c][c][c][c]c1C([C])([C][C]=[C])[O];161.0962:[c]1[c][c][c][c]c1C([C])([C][C]=[C])[O];179.1064:[c]([c])c([c])C([C])([C][C]=[C][C]([C])[O])[O];180.1092:[C](=[C][C]C([C])(c([c])[c])[O])C([C])([C])[O];181.1119:[C](=[C][C]C([C])(c([c])[c])[O])C([C])([C])[O];219.1372:[c]1[c][c][c][c]c1C([C])([C][C]=[C]C([C])([C])[O])[O] 234.161979944 CNP0137447 C15H22O2 57.0694:[C4H6+2H]+H+;91.0535:[C7H7]+;93.037:[C6H7O-2H]+;95.0482:[C6H7O]+;107.0502:[C7H8O-H]+;117.0714:[C9H9]+;125.0955:[C8H13O]+;135.0786:[C9H11O]+;141.0915:[C8H12O2]+H+;157.121:[C9H15O2+H]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H12O]+H+;179.1064:[C11H15O2]+;180.1092:[C11H17O2-H]+;181.1119:[C11H17O2]+;219.1372:[C14H19O2]+ UHFFFAOYSA SPZUMECVMNZCHK 204.91947787966288 57.0694_99.9;91.0535_48.6;93.037_70.2;95.0482_32.4;107.0502_15.4;117.0714_12.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;157.121_10.8;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 16 35 957 957_CNP0137447 0.7346763049243473 0.6262132094035053 InChI=1S/C15H22O2/c1-10(9-16)12-4-5-13-7-14(17)6-11(2)15(13,3)8-12/h7,11-12,16H,1,4-6,8-9H2,2-3H3 1144.0;1592.0;348.0;1492.0;1044.0;1056.0;1044.0;1144.0;796.0;1244.0;796.0;1044.0;1044.0;1144.0 2 57.0694:[C][C][C][C];79.0206:[C]([C])[C]=[C][C]=O;93.037:[C](=[C][C]=O)[C]([C])[C];95.0482:[C]([C])[C]=[C]C([C])=O;95.0864:[C][C][C]([C])C(=[C])[C];107.0502:[C]1[C]C([C]=[C][C]1[C])=O;125.0955:[C]([C][C]C(=[C])[C][O])[C]=[C];135.0786:[C]1([C])[C]C([C]=C([C])[C]1[C])=O;159.0807:[C]1[C][C]([C][C]([C])C1=[C][C]=O)[C]=[C];161.0962:[C]1[C][C][C]C2([C])[C][C]C([C]=C12)=O;179.1064:[C]([C][C]([C])C(=[C])[C][O])[C]=[C]C([C])=O;180.1092:[C]([C][C]([C])C(=[C])[C][O])[C]=[C]C([C])=O;181.1119:[C]([C][C]([C])C(=[C])[C][O])[C]=[C]C([C])=O;219.1372:[C]1[C][C]([C]C2([C])[C][C]C([C]=C12)=O)C(=[C])[C][O] 234.161979944 CNP0176998 C15H22O2 57.0694:[C4H7+H]+H+;79.0206:[C5H5O-2H]+;93.037:[C6H6O-H]+;95.0482:[C6H7O]+;95.0864:[C7H10]+H+;107.0502:[C7H7O]+;125.0955:[C8H11O+H]+H+;135.0786:[C9H12O-H]+;159.0807:[C11H13O-2H]+;161.0962:[C11H14O-H]+;179.1064:[C11H15O2]+;180.1092:[C11H15O2]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA AZDUDOOVVZKDCK 204.80193049256928 57.0694_99.9;79.0206_12.4;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;125.0955_19.4;135.0786_10.8;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 14 35 957 957_CNP0176998 0.7001754363346704 0.6258224712534451 InChI=1S/C15H22O2/c1-10(14(16)17)5-4-8-15(3)11(2)12-6-7-13(15)9-12/h4-5,10,12-13H,2,6-9H2,1,3H3,(H,16,17) 1144.0;908.0;348.0;1244.0;908.0;708.0;696.0;1244.0;1044.0;1256.0;696.0;1044.0;1044.0;1044.0 2 57.0694:[C]([C])[C][C];79.0206:[C](=[C])[C]([C])[C]=O;91.0535:[C]=[C][C][C]([C])[C]=[C];93.037:[C](=[C][C])[C]([C])[C]=O;95.0482:[C](=[C][C])[C]([C])[C]=O;95.0864:[C]1[C][C]([C][C]1)[C]=[C];123.0439:[C](=[C][C][C][C])[C]C(=O)[O];125.0601:[C](=[C][C][C][C])[C]C(=O)[O];125.0955:[C](=[C][C][C][C])[C]([C])[C]=O;141.0915:[C](=[C][C][C][C])[C]([C])C(=O)[O];179.1064:[C](=[C][C]C([C])([C]=[C])[C])[C]([C])C(=O)[O];180.1092:[C](=[C][C]C([C])([C]=[C])[C])[C]([C])C(=O)[O];181.1119:[C](=[C][C][C]([C])[C][C][C])[C]([C])C(=O)[O];219.1372:[C](=[C][C]C1([C])C(=[C])[C]2[C][C][C]1[C]2)[C]C(=O)[O] 234.161979944 CNP0215648 C15H22O2 57.0694:[C4H7+H]+H+;79.0206:[C5H5O-2H]+;91.0535:[C7H9-2H]+;93.037:[C6H7O-2H]+;95.0482:[C6H7O]+;95.0864:[C7H10]+H+;123.0439:[C7H9O2-2H]+;125.0601:[C7H9O2]+;125.0955:[C8H10O+2H]+H+;141.0915:[C8H12O2]+H+;179.1064:[C11H15O2]+;180.1092:[C11H15O2]+H+;181.1119:[C11H17O2]+;219.1372:[C14H19O2]+ UHFFFAOYSA IHMZZHKCEDANPL 204.67414026673603 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;123.0439_35.1;125.0601_15.4;125.0955_19.4;141.0915_11.3;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 14 35 957 957_CNP0215648 0.692264781156936 0.6252513424489379 InChI=1S/C15H22O2/c1-8-4-5-10-14(15(10,3)7-16)13-9(2)6-11(17)12(8)13/h9-10,13-14,16H,4-7H2,1-3H3 1060.0;1408.0;348.0;960.0;1056.0;1044.0;1044.0;796.0;1144.0;1044.0;960.0;960.0;1060.0 2 57.0694:[C][C][C][C];79.0206:[C]1[C]C([C][C]1)=O;95.0482:[C]1([C])[C]C([C][C]1)=O;95.0864:[C]([C])[C]1[C]C1([C])[C];107.0502:[C]1([C])[C]C(C(=[C])[C]1)=O;125.0955:[C]([C])[C][C]1[C]C1([C])[C][O];135.0786:C([C])([C])=C1C([C][C]([C])[C]1)=O;159.0807:[C]1[C]C([C])=C([C]=O)[C][C]2[C]1[C]2[C];161.0962:[C]1[C][C]=C2C([C][C]([C])[C]2[C][C]1)=O;179.1064:[C]1([C])[C]C([C][C]1[C]2[C]C2([C])[C][O])=O;180.1092:[C]1([C])[C]C([C][C]1[C]2[C]C2([C])[C][O])=O;181.1119:[C]1([C])[C]C([C][C]1[C]2[C]C2([C])[C][O])=O;219.1372:[C]1[C][C]=C2C([C][C]([C])[C]2[C]3[C]1C3([C])[C][O])=O 234.161979944 CNP0288092 C15H22O2 57.0694:[C4H7+H]+H+;79.0206:[C5H4O-H]+;95.0482:[C6H7O]+;95.0864:[C7H10]+H+;107.0502:[C7H7O]+;125.0955:[C8H13O]+;135.0786:[C9H12O-H]+;159.0807:[C11H12O-H]+;161.0962:[C11H13O]+;179.1064:[C11H15O2]+;180.1092:[C11H15O2]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA XJNJKJKMYNGWRW 204.48735359413547 57.0694_99.9;79.0206_12.4;95.0482_32.4;95.0864_12.4;107.0502_15.4;125.0955_19.4;135.0786_10.8;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 13 35 957 957_CNP0288092 0.6964792183609985 0.6221433973999638 InChI=1S/C15H22O2/c1-10-5-6-13(16)15(4)8-7-11(9-12(10)15)14(2,3)17/h5-6,11-12,17H,1,7-9H2,2-4H3 1144.0;796.0;348.0;1392.0;1044.0;1044.0;1044.0;1539.0;1144.0;696.0;1492.0;796.0;696.0;1392.0;1144.0;796.0 2 57.0694:[C][C][C][C];79.0206:[C](=[C][C]=[C])[C]=O;93.037:[C](=[C]C(=[C])[C])[C]=O;95.0482:[C](=[C])C([C]([C])[C])=O;95.0864:[C]1[C][C][C][C][C]1[C];107.0502:[C](=[C][C]=[C])C([C][C])=O;117.0714:[C]1=[C]C(=[C])[C]C([C])([C])[C]1;125.0955:[C]1[C][C][C][C]C1([C])[C]=O;135.0786:[C]1=[C]C(=[C])[C]C([C])([C])C1=O;157.121:[C]([C][C]C([C])([C])[O])[C]([C])[C]=O;159.0807:[C]1=[C]C(=[C])[C]2[C][C][C][C][C]2C1=O;161.0962:[C]1=[C]C(=[C])[C]2[C][C][C][C][C]2C1=O;179.1064:[C](=[C]C(=[C])[C][C][C]C([C])([C])[O])[C]=O;180.1092:[C](=[C])C([C]([C])[C][C][C]C([C])([C])[O])=O;181.1119:[C]1[C][C]([C][C]C1([C])[C]=O)C([C])([C])[O];219.1372:[C]1=[C]C(=[C])[C]2[C][C]([C][C]C2([C])C1=O)[C]([C])[O] 234.161979944 CNP0436052 C15H22O2 57.0694:[C4H7+H]+H+;79.0206:[C5H4O-H]+;93.037:[C6H5O]+;95.0482:[C6H7O]+;95.0864:[C7H11]+;107.0502:[C7H7O]+;117.0714:[C9H10-H]+;125.0955:[C8H11O+H]+H+;135.0786:[C9H10O]+H+;157.121:[C9H15O2+H]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H12O]+H+;179.1064:[C11H15O2]+;180.1092:[C11H17O2-H]+;181.1119:[C11H18O2-H]+;219.1372:[C14H19O2]+ UHFFFAOYSA YDANCEIYLMDJPP 203.47090562348183 57.0694_99.9;79.0206_12.4;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;117.0714_12.4;125.0955_19.4;135.0786_10.8;157.121_10.8;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 16 35 957 957_CNP0436052 0.6966240129858717 0.6221063133312564 InChI=1S/C15H22O2/c1-8-11-5-6-15(8)10(3)13(17)12(16)9(2)14(15,4)7-11/h9-12,16H,1,5-7H2,2-4H3 1492.0;348.0;1492.0;1156.0;1392.0;1492.0;1492.0;1492.0;1392.0;1492.0;1392.0;1392.0;1492.0;1244.0;1044.0;1392.0;1392.0;1392.0 2 57.0694:[C]([C])[C][C];93.037:[C](=[C])[C][C]([C])[C]=O;95.0482:[C]([C])[C]C([C][C])=O;95.0864:[C](=[C])[C]([C])[C][C][C];107.0502:[C](=[C])[C]([C])[C]([C])[C]=O;111.0452:[C]([C])(C([C][O])=O)[C][C];123.0439:[C](=[C])[C][C]([C])C([C][O])=O;125.0601:[C](=[C])[C][C]([C])C([C][O])=O;125.0955:[C]([C])([C][O])[C]([C])[C][C][C];135.0786:C(=[C])([C][C])[C]([C])[C]([C])[C]=O;141.0915:[C]([C])([C](C([C][C])=O)[O])[C][C];157.121:[C]([C])([C](C([C][C])=O)[O])[C]([C])[C];159.0807:[C]1[C][C]2[C][C]([C])C1(C2=[C])[C][C]=O;161.0962:[C]1[C][C]2[C][C]([C])C1(C2=[C])[C][C]=O;179.1064:C(=[C])([C]([C])[C])[C]([C])[C]([C])C([C][O])=O;180.1092:C(=[C])([C]([C])[C])[C]([C])[C]([C])C([C][O])=O;181.1119:[C]1([C])[C](C([C]([C])[C]([C])C1([C])[C])=O)[O];219.1372:[C]1[C][C]2[C]C3([C])[C][C](C([C]([C])C13C2=[C])=O)[O] 234.161979944 CNP0306077 C15H22O2 57.0694:[C4H7+H]+H+;93.037:[C6H6O-H]+;95.0482:[C6H8O-H]+;95.0864:[C7H10]+H+;107.0502:[C7H8O-H]+;111.0452:[C6H8O2-H]+;123.0439:[C7H8O2-H]+;125.0601:[C7H8O2]+H+;125.0955:[C8H14O-H]+;135.0786:[C9H11O]+;141.0915:[C8H13O2]+;157.121:[C9H15O2+H]+H+;159.0807:[C11H13O-2H]+;161.0962:[C11H13O]+;179.1064:[C11H15O2]+;180.1092:[C11H15O2]+H+;181.1119:[C11H17O2]+;219.1372:[C14H19O2]+ UHFFFAOYSA QDTSSRCDTBHKAG 203.45877734393144 57.0694_99.9;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;157.121_10.8;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 18 35 957 957_CNP0306077 0.6879443858211359 0.622058807252339 InChI=1S/C15H22O2/c1-9-11-4-5-15(11,3)12-7-14(2,8-16)6-10(12)13(9)17/h10,12,16H,4-8H2,1-3H3 1244.0;1492.0;348.0;1492.0;1244.0;696.0;1044.0;1244.0;1044.0;1256.0;1144.0;696.0;1244.0;796.0;1392.0;1392.0;1392.0 2 57.0694:[C]([C])([C])[C];79.0206:C([C])(=[C])C([C])=O;93.037:C([C])(=[C][C])C([C])=O;95.0482:[C]1[C][C]([C][C]1)[C][O];95.0864:[C]1[C]C(=[C][C])[C]1[C];107.0502:[C]1[C]C(=[C][C]=O)[C]1[C];123.0439:[C]1([C][C]([C][C]1)[C][O])[C]=O;125.0601:[C]1([C][C]([C][C]1)[C][O])[C]=O;125.0955:[C]1([C]C([C])([C][C]1)[C])[C]=O;135.0786:[C]1[C]C2=[C]C([C][C]C12[C])=O;141.0915:[C]1([C]C([C])([C][C]1)[C][O])[C]=O;159.0807:[C]1[C]C2=[C]C([C]([C])[C]([C])C12[C])=O;161.0962:[C]1[C]C2=C([C])C([C][C]([C])C12[C])=O;179.1064:C([C])(=[C])C([C]1[C]C([C])([C][C]1)[C][O])=O;180.1092:C([C])(=[C])C([C]1[C]C([C])([C][C]1)[C][O])=O;181.1119:[C]([C]C([C])([C])[C][O])([C][C]=O)[C]([C])[C];219.1372:[C]1[C]C2=[C]C([C]3[C]C([C])([C][C]3C12[C])[C][O])=O 234.161979944 CNP0246011 C15H22O2 57.0694:[C4H6+2H]+H+;79.0206:[C5H4O-H]+;93.037:[C6H6O-H]+;95.0482:[C6H9O-2H]+;95.0864:[C7H10]+H+;107.0502:[C7H7O]+;123.0439:[C7H9O2-2H]+;125.0601:[C7H9O2]+;125.0955:[C8H10O+2H]+H+;135.0786:[C9H9O+H]+H+;141.0915:[C8H12O2]+H+;159.0807:[C11H13O-2H]+;161.0962:[C11H14O-H]+;179.1064:[C11H15O2]+;180.1092:[C11H15O2]+H+;181.1119:[C11H17O2]+;219.1372:[C14H19O2]+ UHFFFAOYSA HPOGLDHHCCWZQO 203.4432405642431 57.0694_99.9;79.0206_12.4;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 17 35 957 957_CNP0246011 0.6939821727740069 0.6209797199638205 InChI=1S/C15H22O2/c1-10(9-16)12-4-6-15(3)7-5-14(17)11(2)13(15)8-12/h9,12-14,17H,1-2,4-8H2,3H3 1144.0;348.0;1592.0;796.0;1044.0;1244.0;696.0;1044.0;1244.0;1044.0;1044.0;1044.0;1144.0 2 57.0694:[C][C][C][C];93.037:C(=[C])([C]=O)[C][C][C];95.0482:C(=[C])([C]=O)[C]([C])[C];95.0864:[C]1[C][C][C][C][C]1[C];107.0502:[C]1[C][C](C(=[C])[C][C]1)[O];125.0955:[C]1[C][C](C(=[C])[C][C]1[C])[O];135.0786:C(=[C])([C]=O)[C]([C])[C][C][C]=[C];159.0807:[C]1[C][C]([C][C]([C]=[C])[C]1)C(=[C])[C]=O;161.0962:[C]1[C][C]([C][C]([C]=[C])[C]1)C(=[C])[C]=O;179.1064:C(=[C])([C]=O)[C]([C])[C][C]C(=[C])[C]([C])[O];180.1092:C(=[C])([C]=O)[C]([C])[C][C]C(=[C])[C]([C])[O];181.1119:C(=[C])([C]=O)[C]([C])[C][C]C(=[C])[C]([C])[O];219.1372:[C]1[C][C]([C][C]2C(=[C])[C]([C][C][C]12)[O])C(=[C])[C]=O 234.161979944 CNP0191493 C15H22O2 57.0694:[C4H7+H]+H+;93.037:[C6H7O-2H]+;95.0482:[C6H8O-H]+;95.0864:[C7H11]+;107.0502:[C7H9O-2H]+;125.0955:[C8H12O]+H+;135.0786:[C9H11O]+;159.0807:[C11H13O-2H]+;161.0962:[C11H13O]+;179.1064:[C11H15O2]+;180.1092:[C11H15O2]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA WBBWQKSAADAKAF 203.09032696143183 57.0694_99.9;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;125.0955_19.4;135.0786_10.8;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 13 35 957 957_CNP0191493 0.6888282860701254 0.617663122666724 InChI=1S/C15H22O2/c1-9-12-4-5-14(2)8-11(16)6-10(13(12)14)7-15(9,3)17/h6,9,12-13,17H,4-5,7-8H2,1-3H3 1256.0;1492.0;348.0;1492.0;1392.0;1392.0;1492.0;1392.0;1492.0;1392.0;1392.0;1144.0;1492.0;1244.0;796.0;1392.0;1392.0;1392.0 2 57.0694:[C]([C])[C][C];79.0206:[C](=[C]C([C])=O)[C];93.037:[C]=[C]C([C][C][C])=O;95.0482:[C]=[C]C([C][C][C])=O;95.0864:[C]([C])[C]C([C])([C])[C];107.0502:[C]=[C]C([C][C]([C])[C])=O;111.0452:[C](=[C][C]=O)[C][C]([C])[O];123.0439:C(=[C][C]=O)([C][C]([C])[O])[C];125.0601:[C](=[C]C([C])=O)[C][C]([C])[O];125.0955:[C]([C])([C])C([C])([C][C]=[C])[O];135.0786:[C]1[C][C][C]2[C]=[C]C([C][C]12)=O;141.0915:[C]([C])C([C])([C][C]=[C][C]=O)[O];159.0807:[C]1[C][C]([C])[C]2[C]=[C]C([C]C12[C])=O;161.0962:[C]1[C][C][C]2C(=[C]C([C]C12[C])=O)[C];179.1064:[C]([C])([C]([C])[C][C]=[C][C]=O)C([C])([C])[O];180.1092:[C]([C])([C]([C])[C][C]=[C][C]=O)C([C])([C])[O];181.1119:[C]([C])([C][C])C([C])([C][C]=[C]C([C])=O)[O];219.1372:[C]1[C][C]2[C]C([C])([C]C3=[C]C([C]C1([C])[C]32)=O)[O] 234.161979944 CNP0105961 C15H22O2 57.0694:[C4H6+2H]+H+;79.0206:[C5H4O-H]+;93.037:[C6H6O-H]+;95.0482:[C6H6O]+H+;95.0864:[C7H11]+;107.0502:[C7H8O-H]+;111.0452:[C6H7O2]+;123.0439:[C7H8O2-H]+;125.0601:[C7H9O2]+;125.0955:[C8H12O]+H+;135.0786:[C9H9O+H]+H+;141.0915:[C8H11O2+H]+H+;159.0807:[C11H13O-2H]+;161.0962:[C11H14O-H]+;179.1064:[C11H15O2]+;180.1092:[C11H15O2]+H+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA YVDIKOYRFZVBOY 202.00563963942724 57.0694_99.9;79.0206_12.4;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 18 35 957 957_CNP0105961 0.6960833382028666 0.6172350857421395 InChI=1S/C15H22O2/c1-11(6-5-9-15(3,4)17)13-8-7-12(2)14(16)10-13/h5,7-11,16-17H,6H2,1-4H3 1060.0;1672.0;348.0;808.0;696.0;896.0;1672.0;348.0;708.0;1572.0;348.0;796.0;696.0;1572.0;1324.0;1224.0 2 57.0694:[C]([C])[C][C];79.0206:[c][c][c]c([c])[O];91.0535:[c]1[c]c([C])[c][c][c]1;93.037:[c]1[c][c]c([c][c]1)[O];95.0482:[c]1[c][c]c([c][c]1)[O];95.0864:[c]([c])c([c])[C]([C])[C];107.0502:[c]1[c]c([C])c([c][c]1)[O];117.0714:[c]1[c]c([C])[c][c]c1[C][C];125.0955:[C]([C]=[C]C([C])([C])[O])[C][c];135.0786:[c]1[c]c([C])c([c]c1[C][C])[O];159.0807:[C]([C]=[C])[C]c1[c][c]c([C])c([c]1)[O];161.0962:[C]([C]=[C])[C]c1[c][c]c([C])c([c]1)[O];179.1064:[C]([C]=[C]C([C])([C])[O])[C]c([c])[c][c][O];180.1092:[C]([C]=[C]C([C])([C])[O])[C]([C])[c][c][c][O];181.1119:[C]([C]=[C]C([C])([C])[O])[C]([C])[c][c][c][O];219.1372:[C]([C]=[C]C([C])([C])[O])[C]c1[c][c]c([C])c([c]1)[O] 234.161979944 CNP0300172 C15H22O2 57.0694:[C4H7+H]+H+;79.0206:[C5H4O-H]+;91.0535:[C7H5+H]+H+;93.037:[C6H4O]+H+;95.0482:[C6H4O+2H]+H+;95.0864:[C7H9+H]+H+;107.0502:[C7H7O]+;117.0714:[C9H9]+;125.0955:[C8H12O]+H+;135.0786:[C9H11O]+;159.0807:[C11H12O-H]+;161.0962:[C11H12O]+H+;179.1064:[C11H15O2]+;180.1092:[C11H17O2-H]+;181.1119:[C11H17O2]+;219.1372:[C14H19O2]+ UHFFFAOYSA DZGXYWVBUAZNOS 201.8656509148832 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;117.0714_12.4;125.0955_19.4;135.0786_10.8;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 16 35 957 957_CNP0300172 0.7606365603469174 0.6152755020445704 InChI=1S/C15H22O2/c1-12(2)14(16)17-15(3,4)11-10-13-8-6-5-7-9-13/h5-9,12H,10-11H2,1-4H3 708.0;796.0;348.0;348.0;348.0;1584.0;896.0;1572.0;1324.0;1672.0;1291.0;1784.0 2 57.0694:[C]([C])([C])[C];91.0535:[c]1[c][c][c]c([c]1)[C];95.0864:[C]([C][c][c])[C]([C])[C];125.0601:[C]([C][c])C([C])([C])O[C]=O;125.0955:[C]([C])([C])[C]OC([C])([C])[C];135.0786:[c]([c])c([c])[C][C]C([C])([C])[O];141.0915:[C]([C])C([C])([C])OC([C][C])=O;157.121:[C]([C])C([C])([C])OC([C]([C])[C])=O;179.1064:[c]1[c][c][c]c([c]1)[C][C][C]([C])O[C]=O;180.1092:[c]([c])[c][C][C]C([C])([C])OC([C][C])=O;181.1119:[C]([C][c][c])C([C])([C])OC([C]([C])[C])=O;219.1372:[c]1[c][c][c]c([c]1)[C][C]C([C])([C])OC([C][C])=O 234.161979944 CNP0398027 C15H22O2 57.0694:[C4H8]+H+;91.0535:[C7H7]+;95.0864:[C7H11]+;125.0601:[C7H10O2-H]+;125.0955:[C8H15O-2H]+;135.0786:[C9H13O-2H]+;141.0915:[C8H14O2-H]+;157.121:[C9H17O2]+;179.1064:[C11H12O2+2H]+H+;180.1092:[C11H16O2]+;181.1119:[C11H18O2-H]+;219.1372:[C14H19O2]+ UHFFFAOYSA WCEXWNUHYPYHDN 201.2247725076612 57.0694_99.9;91.0535_48.6;95.0864_12.4;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;157.121_10.8;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 12 35 957 957_CNP0398027 0.7408915614555879 0.614664120248007 InChI=1S/C15H22O2/c1-9-8-17-14-6-11-4-5-13(16)10(2)15(11,3)7-12(9)14/h8,10-11,13,16H,4-7H2,1-3H3 1256.0;796.0;348.0;2282.0;796.0;696.0;1492.0;796.0;2020.0;796.0;1144.0;2051.0;1244.0;796.0;1392.0;1392.0;1492.0 2 57.0694:[C]([C])[C][C];79.0206:c1([C])[c]o[c][c]1;91.0535:c([C])([c])c([C])[c][C];93.037:c1([C])[c]oc([C])[c]1;95.0482:c1([C])[c]oc([C])[c]1;95.0864:[C]([C])[C]([C])[C]([C])[C];107.0502:c1([C])[c]oc([C])c1[C];125.0601:[C]([C][C][C][c]o[c])[C][O];125.0955:[C]1[C][C][C]([C])[C]([C])[C]1[O];135.0786:[c]1[c]oc2[C][C][C]([C])[C]c12;141.0915:[C]([C][C][C][c]o)[C]([C][C])[O];159.0807:[c]1[c]oc2[C][C]C([C])([C]c12)[C][C];161.0962:c1([C])[c]oc2[C][C]([C])[C]([C])[C]c12;179.1064:c1([C])[c]o[c]c1[C][C]([C])[C]([C])[C][O];180.1092:c1([C])[c]o[c]c1[C][C]([C])[C]([C])[C][O];181.1119:c1([C])[c]o[c]c1[C][C]([C])[C]([C])[C][O];219.1372:[C]1[C][C]2[C]c3c([C]C2([C])[C]([C])[C]1[O])[c][c]o3 234.161979944 CNP0126743 C15H22O2 57.0694:[C4H6+2H]+H+;79.0206:[C5H4O-H]+;91.0535:[C7H8-H]+;93.037:[C6H6O-H]+;95.0482:[C6H6O]+H+;95.0864:[C7H12-H]+;107.0502:[C7H8O-H]+;125.0601:[C7H10O2-H]+;125.0955:[C8H14O-H]+;135.0786:[C9H9O+H]+H+;141.0915:[C8H13O2]+;159.0807:[C11H13O-2H]+;161.0962:[C11H14O-H]+;179.1064:[C11H15O2]+;180.1092:[C11H15O2]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA UIWPDJPOLFTUJI 201.0248211646937 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;125.0601_15.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 17 35 957 957_CNP0126743 0.7056559515403016 0.613211319273045 InChI=1S/C15H22O2/c1-10-5-6-12(13(16)9-10)14(3)7-8-15(4,17)11(14)2/h5-6,9,11,16-17H,7-8H2,1-4H3 1144.0;1672.0;348.0;808.0;696.0;896.0;1920.0;348.0;1056.0;1572.0;696.0;1920.0;1244.0;796.0;1572.0;1324.0;1224.0 2 57.0694:[C]([C])[C][C];79.0206:[c][c][c][c][c][O];91.0535:[c]1[c]c([C])[c][c][c]1;93.037:[c]1[c][c][c]c([c]1)[O];95.0482:[c]1[c][c][c]c([c]1)[O];95.0864:[C][C]C([C])([C][C])[c];107.0502:[c]1[c]c([C])[c]c([c]1)[O];117.0714:[c]1[c]c([C])[c][c]c1[C][C];125.0955:[C]1[C]C([C])([C]C1([C])[O])[c];135.0786:[c]1[c]c([C])[c]c(c1[C][C])[O];141.0915:[C]([C])([C]([C])[c][c][O])[C]([C])[O];159.0807:[c]1[c][c][c]c(c1C([C])([C])[C][C])[O];161.0962:[c]1[c]c([C])[c]c(c1[C]([C])[C][C])[O];179.1064:[C]1[C]C([C])([C]C1([C])[O])c([c])c([c])[O];180.1092:[C]1[C]C([C])([C]([C])C1([C])[O])c([c])[c][O];181.1119:[C]1[C]C([C])([C]([C])C1([C])[O])c([c])[c][O];219.1372:[c]1[c][c][c]c(c1C2([C])[C][C]C([C])([C]2[C])[O])[O] 234.161979944 CNP0327767 C15H22O2 57.0694:[C4H7+H]+H+;79.0206:[C5H4O-H]+;91.0535:[C7H5+H]+H+;93.037:[C6H4O]+H+;95.0482:[C6H4O+2H]+H+;95.0864:[C7H11]+;107.0502:[C7H7O]+;117.0714:[C9H8]+H+;125.0955:[C8H12O]+H+;135.0786:[C9H10O]+H+;141.0915:[C8H12O2]+H+;159.0807:[C11H13O-2H]+;161.0962:[C11H14O-H]+;179.1064:[C11H15O2]+;180.1092:[C11H17O2-H]+;181.1119:[C11H17O2]+;219.1372:[C14H19O2]+ UHFFFAOYSA NUPFSZAGQWNRSQ 200.5496851569798 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;117.0714_12.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 17 35 957 957_CNP0327767 0.7772270049161885 0.6101012280758377 InChI=1S/C15H22O2/c1-12-6-8-14(9-7-12)15(3,17)10-4-5-13(2)11-16/h5-9,16-17H,4,10-11H2,1-3H3 348.0;348.0;1772.0;1572.0;1672.0;708.0;708.0;348.0;1572.0;1324.0;1160.0;960.0;1572.0;1324.0;1224.0 2 91.0535:[c]1[c]c([C])[c][c][c]1;93.037:[c]([c])c([c])[C]([C])[O];95.0482:[c]([c])c([c])[C]([C])[O];107.0502:[c]([c])c([c][c])[C]([C])[O];117.0714:[c]1[c]c([C])[c][c]c1[C][C];125.0955:[C]([C][C][C]([C])[O])=C([C])[C];135.0786:[c]1[c]c([C])[c][c]c1[C]([C])[O];141.0915:[C]([C][C]C([C])([c])[O])=[C][C][O];157.121:[C]([C][C]C([C])([c])[O])=C([C])[C][O];159.0807:[C][C][C]C([C])(c1[c][c][c][c][c]1)[O];161.0962:[C][C][C]C([C])(c1[c][c][c][c][c]1)[O];179.1064:[C]([C][C]C([C])(c([c])[c][c])[O])=[C][C][O];180.1092:[C]([C][C]C([C])(c([c])[c])[O])=C([C])[C][O];181.1119:[C]([C][C]C([C])(c([c])[c])[O])=C([C])[C][O];219.1372:[C]([C][C]C([C])(c1[c][c][c][c][c]1)[O])=C([C])[C][O] 234.161979944 CNP0287848 C15H22O2 91.0535:[C7H7]+;93.037:[C6H7O-2H]+;95.0482:[C6H7O]+;107.0502:[C7H8O-H]+;117.0714:[C9H9]+;125.0955:[C8H13O]+;135.0786:[C9H11O]+;141.0915:[C8H12O2]+H+;157.121:[C9H15O2+H]+H+;159.0807:[C11H13O-2H]+;161.0962:[C11H13O]+;179.1064:[C11H15O2]+;180.1092:[C11H17O2-H]+;181.1119:[C11H17O2]+;219.1372:[C14H19O2]+ UHFFFAOYSA GIBUWLSTZDPUEL 199.53253529231517 91.0535_48.6;93.037_70.2;95.0482_32.4;107.0502_15.4;117.0714_12.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;157.121_10.8;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 15 35 957 957_CNP0287848 0.7308956810555903 0.608797292440142 InChI=1S/C15H22O2/c1-10(9-16)12-4-6-15(3)7-5-14(17)11(2)13(15)8-12/h12,16H,1,4-9H2,2-3H3 1144.0;1592.0;348.0;1592.0;1044.0;1056.0;1044.0;1392.0;796.0;796.0;1044.0;1044.0;1144.0 2 57.0694:[C][C][C][C];79.0206:C([C])(=[C][C])[C]=O;93.037:[C][C]C(C([C])=[C])=O;95.0482:C([C])(=[C][C])C([C])=O;95.0864:[C][C][C]([C])C(=[C])[C];107.0502:[C]1[C]C([C]=[C][C]1[C])=O;125.0955:[C]([C][C]C(=[C])[C][O])[C][C];135.0786:[C]1[C]C(C([C])=[C]C1([C])[C])=O;161.0962:[C]1[C][C][C]C2=[C]C([C][C]C12[C])=O;179.1064:C(=[C])([C][O])[C]([C])[C][C]=C([C])C([C])=O;180.1092:C(=[C])([C][O])[C]([C])[C][C]=C([C])C([C])=O;181.1119:C(=[C])([C][O])[C]([C])[C][C]=C([C])C([C])=O;219.1372:[C]1[C][C]([C]C2=[C]C([C][C]C12[C])=O)C(=[C])[C][O] 234.161979944 CNP0144315 C15H22O2 57.0694:[C4H7+H]+H+;79.0206:[C5H5O-2H]+;93.037:[C6H7O-2H]+;95.0482:[C6H7O]+;95.0864:[C7H10]+H+;107.0502:[C7H7O]+;125.0955:[C8H13O]+;135.0786:[C9H12O-H]+;161.0962:[C11H14O-H]+;179.1064:[C11H15O2]+;180.1092:[C11H15O2]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA PPEAYEMIWAFAFB 199.10608543239775 57.0694_99.9;79.0206_12.4;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;125.0955_19.4;135.0786_10.8;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 13 35 957 957_CNP0144315 0.6918275395679111 0.6040189577695279 InChI=1S/C15H22O2/c1-8-5-12(16)11-6-10-9(2)13(17)7-15(8,10)14(11,3)4/h8,11-12,16H,5-7H2,1-4H3 1492.0;348.0;1492.0;1392.0;1492.0;1492.0;1492.0;1392.0;1392.0;1492.0;796.0;1144.0;1244.0;1392.0 2 57.0694:[C]([C])([C])[C];93.037:C([C])(=[C][C][C])[C]=O;95.0482:C([C])(=[C][C])C([C])=O;95.0864:[C]([C])[C]([C])[C]([C])[C];107.0502:C([C])(=[C][C][C])C([C])=O;123.0439:C([C])(=[C][C][C][C][O])[C]=O;125.0601:C([C])(=[C][C][C][C][O])[C]=O;125.0955:[C]([C])[C]([C][C]=O)[C]([C])[C];135.0786:C([C])(=[C][C][C][C]([C])[C])[C]=O;161.0962:C1([C])=C2[C][C]C([C])([C])[C]2[C]C1=O;179.1064:[C]1[C][C]([C][C]C2=C([C])C([C][C]12)=O)[O];180.1092:[C]1[C][C]([C][C]C2=C([C])C([C][C]12)=O)[O];181.1119:[C]([C])[C]([C][C]=O)C([C])([C])[C][C]([C])[O];219.1372:[C]1[C][C]([C]2[C]C3=C([C])C([C]C13C2([C])[C])=O)[O] 234.161979944 CNP0273549 C15H22O2 57.0694:[C4H7+H]+H+;93.037:[C6H6O-H]+;95.0482:[C6H7O]+;95.0864:[C7H12-H]+;107.0502:[C7H8O-H]+;123.0439:[C7H8O2-H]+;125.0601:[C7H8O2]+H+;125.0955:[C8H12O]+H+;135.0786:[C9H12O-H]+;161.0962:[C11H14O-H]+;179.1064:[C11H13O2+H]+H+;180.1092:[C11H13O2+2H]+H+;181.1119:[C11H17O2]+;219.1372:[C14H19O2]+ UHFFFAOYSA PIEDUYYYBWNKRX 197.5433394692241 57.0694_99.9;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 14 35 957 957_CNP0273549 0.6841012450934362 0.603743497734921 InChI=1S/C15H22O2/c1-10-6-13(17)8-15(3)5-4-12(7-14(10)15)11(2)9-16/h6,12,14,16H,2,4-5,7-9H2,1,3H3 1144.0;348.0;1592.0;1392.0;796.0;1044.0;1044.0;1044.0;1044.0;1144.0;1308.0;796.0 2 57.0694:[C][C][C][C];93.037:C([C])(=[C][C]=O)[C][C];95.0482:C([C])(=[C][C]=O)[C][C];95.0864:[C]1[C][C][C][C][C]1[C];107.0502:[C]1=[C]C([C][C]([C])[C]1)=O;125.0955:[C]([C])[C][C][C]C(=[C])[C][O];135.0786:C1([C])=[C]C([C]C([C])([C])[C]1)=O;161.0962:[C]1[C][C][C][C]2[C]=[C]C([C]C12[C])=O;179.1064:C([C])(=[C][C]=O)[C][C][C]([C])C(=[C])[C][O];180.1092:C([C])(=[C][C]=O)[C][C][C]([C])C(=[C])[C][O];181.1119:C([C])(=[C][C]=O)[C][C][C]([C])C(=[C])[C][O];219.1372:[C]1[C][C]([C][C]2[C]=[C]C([C]C12[C])=O)C(=[C])[C][O] 234.161979944 CNP0334810 C15H22O2 57.0694:[C4H7+H]+H+;93.037:[C6H7O-2H]+;95.0482:[C6H7O]+;95.0864:[C7H11]+;107.0502:[C7H7O]+;125.0955:[C8H12O]+H+;135.0786:[C9H12O-H]+;161.0962:[C11H14O-H]+;179.1064:[C11H15O2]+;180.1092:[C11H15O2]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA RUUMHHSGEYHQRB 197.45325074861924 57.0694_99.9;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;125.0955_19.4;135.0786_10.8;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 12 35 957 957_CNP0334810 0.6870871858959795 0.6034144092049042 InChI=1S/C15H22O2/c1-9-4-10-5-14(2,8-16)6-11(10)15(3)7-12(17)13(9)15/h10-11,16H,4-8H2,1-3H3 1244.0;1592.0;348.0;1539.0;1044.0;1144.0;1044.0;796.0;796.0;1044.0;1244.0;796.0;1308.0;1308.0;1308.0 2 57.0694:[C]([C])([C])[C];79.0206:[C]([C])=[C]C([C])=O;91.0535:[C]([C])=C1[C][C][C]1[C];93.037:C1([C][C]([C])C1=[C])=O;95.0482:C1([C][C]([C])C1=[C])=O;95.0864:[C]1([C])[C][C]([C])[C][C]1;107.0502:[C]([C])=C1C([C][C]1[C])=O;125.0955:[C]1([C])[C]C([C])([C][C]1)[C][O];135.0786:C([C])([C])=C1C([C]C1([C])[C])=O;159.0807:[C]=1[C][C]([C])[C]([C])C2([C])[C]C(C12)=O;161.0962:C=1([C])[C][C][C]([C])C2([C])[C]C(C12)=O;179.1064:[C]1[C][C]([C][C]1C2([C])[C]C([C]2)=O)[C][O];180.1092:[C]([C]C([C])([C])[C][O])C1([C])[C]C([C]1)=O;181.1119:[C]([C]C([C])([C])[C][O])C1([C])[C]C([C]1)=O;219.1372:[C]=1[C][C]2[C]C([C])([C][C]2C3([C])[C]C(C13)=O)[C][O] 234.161979944 CNP0231665 C15H22O2 57.0694:[C4H6+2H]+H+;79.0206:[C5H5O-2H]+;91.0535:[C7H8-H]+;93.037:[C6H5O]+;95.0482:[C6H5O+H]+H+;95.0864:[C7H10]+H+;107.0502:[C7H8O-H]+;125.0955:[C8H14O-H]+;135.0786:[C9H11O]+;159.0807:[C11H13O-2H]+;161.0962:[C11H14O-H]+;179.1064:[C11H14O2]+H+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA YDNMVKRXGSEXEB 197.34562292276323 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;125.0955_19.4;135.0786_10.8;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 15 35 957 957_CNP0231665 0.6837241158146903 0.6031528394918376 InChI=1S/C15H22O2/c1-10-12-9-11(14(2,3)17)5-7-15(12,4)8-6-13(10)16/h6,8,11,17H,5,7,9H2,1-4H3 1144.0;1408.0;348.0;1856.0;1392.0;1308.0;1156.0;1144.0;1539.0;1392.0;696.0;796.0;696.0;1392.0;1308.0;1308.0 2 57.0694:[C][C][C][C];79.0206:C([C])(=[C])C([C])=O;91.0535:[C](=[C])C([C])([C])[C][C];93.037:[C]=[C]C(C([C])=[C])=O;95.0482:C([C])(=[C][C])C([C])=O;95.0864:[C][C][C]([C])[C]([C])[C];107.0502:[C]1=[C]C([C]=[C][C]1[C])=O;117.0714:[C]1=[C][C]C([C])=[C]C1([C])[C];125.0955:[C]([C])=[C][C][C]C([C])([C])[O];135.0786:[C]1=[C]C(C([C])=[C]C1([C])[C])=O;159.0807:[C]1[C][C][C]C2=[C]C([C]=[C]C12[C])=O;161.0962:[C]1[C][C][C]C2=[C]C([C]=[C]C12[C])=O;179.1064:[C]=[C]C(C([C])=[C][C][C]C([C])([C])[O])=O;180.1092:C([C])(=[C][C][C]([C])C([C])([C])[O])C([C])=O;181.1119:C([C])(=[C][C][C]([C])C([C])([C])[O])C([C])=O;219.1372:[C]1[C][C]([C]C2=[C]C([C]=[C]C12[C])=O)C([C])([C])[O] 234.161979944 CNP0284548 C15H22O2 57.0694:[C4H7+H]+H+;79.0206:[C5H4O-H]+;91.0535:[C7H9-2H]+;93.037:[C6H5O]+;95.0482:[C6H6O]+H+;95.0864:[C7H12-H]+;107.0502:[C7H5O+H]+H+;117.0714:[C9H10-H]+;125.0955:[C8H13O]+;135.0786:[C9H10O]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H12O]+H+;179.1064:[C11H15O2]+;180.1092:[C11H16O2]+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA LANJJAPTVZVEFL 197.26007700742645 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;117.0714_12.4;125.0955_19.4;135.0786_10.8;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 16 35 957 957_CNP0284548 0.6837660999888879 0.601385523684836 InChI=1S/C15H22O2/c1-11-8-14(16)9-12(2)15(11,3)6-4-13-5-7-17-10-13/h5,7-8,10,12,14,16H,4,6,9H2,1-3H3 1144.0;348.0;348.0;796.0;1044.0;1044.0;1044.0;1044.0;1144.0;696.0;1044.0 2 57.0694:[C]([C])[C][C];95.0482:[C][C]c1[c][c]o[c]1;95.0864:[C]([C])[C]([C])C([C])=[C];107.0502:[C]([C]c1[c][c]o[c]1)[C];125.0955:[C]1=[C][C]([C][C]([C])[C]1[C])[O];135.0786:[C]([C]c1[c][c]o[c]1)[C]([C])[C];161.0962:[C]([C]c1[c][c]o[c]1)[C]([C])C([C])=[C];179.1064:[C]([C]c1[c][c]o[c]1)[C]([C])[C][C][C][O];180.1092:[C]([C]c1[c][c]o[c]1)[C]([C])[C][C][C][O];181.1119:[C]([C]c1[c][c]o[c]1)[C]([C])[C][C][C][O];219.1372:[C]([C]c1[c][c]o[c]1)C2([C])[C]=[C][C]([C][C]2[C])[O] 234.161979944 CNP0171556 C15H22O2 57.0694:[C4H7+H]+H+;95.0482:[C6H7O]+;95.0864:[C7H11]+;107.0502:[C7H7O]+;125.0955:[C8H12O]+H+;135.0786:[C9H11O]+;161.0962:[C11H14O-H]+;179.1064:[C11H15O2]+;180.1092:[C11H15O2]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA CGYPYORTCRDMNT 196.68207947618825 57.0694_99.9;95.0482_32.4;95.0864_12.4;107.0502_15.4;125.0955_19.4;135.0786_10.8;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 11 35 957 957_CNP0171556 0.6898534977371233 0.6009690674075084 InChI=1S/C15H22O2/c1-9-7-12-15(4)10(2)11(5-6-16)8-13(17-12)14(9,15)3/h5-6,9-10,12-13H,7-8H2,1-4H3 1492.0;1244.0;348.0;796.0;1492.0;1504.0;1392.0;1492.0;1392.0;1144.0;1244.0;1244.0;1144.0;1244.0;1392.0 2 57.0694:[C]([C])[C][C];79.0206:[C]([C]=C([C])[C])=O;95.0482:[C]([C]=C([C])[C][C])=O;95.0864:[C]([C])([C])[C]([C])[C][C];107.0502:[C]([C]=[C][C][C][C][C])=O;111.0452:[C]([C]=[C][C][C]O[C])=O;123.0439:[C]([C]=[C][C][C]O[C][C])=O;125.0601:[C]([C]=[C][C][C]O[C][C])=O;125.0955:[C]1[C][C]2[C]([C])C1([C])[C]O2;135.0786:[C]1[C][C]2[C]([C])C1([C])[C]([C])O2;161.0962:[C]1([C])C(=[C])[C][C]2[C]([C])C1([C])[C]O2;179.1064:[C]([C]=C1[C][C]2[C]([C])C([C])([C]1)[C]O2)=O;180.1092:[C]([C]=C1[C][C]2[C]([C])C([C])([C]1)[C]O2)=O;181.1119:[C]([C]=C([C][C]O[C][C][C][C])[C][C])=O;219.1372:[C]([C]=C1[C][C]2C3([C])[C][C][C](C3([C])[C]1[C])O2)=O 234.161979944 CNP0195655 C15H22O2 57.0694:[C4H7+H]+H+;79.0206:[C5H5O-2H]+;95.0482:[C6H8O-H]+;95.0864:[C7H12-H]+;107.0502:[C7H8O-H]+;111.0452:[C6H6O2]+H+;123.0439:[C7H8O2-H]+;125.0601:[C7H8O2]+H+;125.0955:[C8H11O+H]+H+;135.0786:[C9H13O-2H]+;161.0962:[C11H15O-2H]+;179.1064:[C11H13O2+H]+H+;180.1092:[C11H13O2+2H]+H+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA YPYVNCRVCYQBRN 196.54587818199377 57.0694_99.9;79.0206_12.4;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 15 35 957 957_CNP0195655 0.6886903462380354 0.6000080715295639 InChI=1S/C15H22O2/c1-10(9-16)12-5-4-6-13-11(2)14(17)7-8-15(12,13)3/h9,12-14,17H,1-2,4-8H2,3H3 1144.0;348.0;1592.0;796.0;1044.0;1244.0;696.0;1044.0;1244.0;1044.0;1144.0;1244.0;1392.0 2 57.0694:[C]([C][C])[C];93.037:C(=[C])([C]=O)[C][C][C];95.0482:[C]([C])[C]C(=[C])[C]=O;95.0864:[C]1[C][C][C][C]([C])[C]1;107.0502:[C]1[C][C](C(=[C])[C][C]1)[O];125.0955:[C]1[C][C](C(=[C])[C][C]1[C])[O];135.0786:[C]1[C][C][C][C][C]1C(=[C])[C]=O;159.0807:[C]1[C][C][C]([C]=[C])[C][C]1C(=[C])[C]=O;161.0962:[C]1[C][C][C]([C]=[C])[C][C]1C(=[C])[C]=O;179.1064:[C]1[C][C](C(=[C])[C][C]1[C]C(=[C])[C]=O)[O];180.1092:[C]1[C][C](C(=[C])[C][C]1[C]C(=[C])[C]=O)[O];181.1119:[C]([C][C][O])C([C])([C]([C])C(=[C])[C]=O)[C];219.1372:[C]1[C][C][C]2C(=[C])[C]([C][C][C]2[C]1C(=[C])[C]=O)[O] 234.161979944 CNP0124190 C15H22O2 57.0694:[C4H7+H]+H+;93.037:[C6H7O-2H]+;95.0482:[C6H8O-H]+;95.0864:[C7H11]+;107.0502:[C7H9O-2H]+;125.0955:[C8H12O]+H+;135.0786:[C9H11O]+;159.0807:[C11H13O-2H]+;161.0962:[C11H13O]+;179.1064:[C11H13O2+H]+H+;180.1092:[C11H13O2+2H]+H+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA SBXCSAUFAWMPOI 196.23158616763988 57.0694_99.9;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;125.0955_19.4;135.0786_10.8;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 13 35 957 957_CNP0124190 0.6764415182071088 0.5930946059653079 InChI=1S/C15H22O2/c1-9-5-6-10(2)12-8-14(16)13(7-11(9)12)15(3,4)17/h5-6,13-14,16-17H,7-8H2,1-4H3 348.0;1144.0;1772.0;1572.0;2120.0;2120.0;796.0;1772.0;1144.0;1672.0;2284.0;796.0;696.0;1572.0;1324.0;1224.0 2 91.0535:[c]1[c][c][c][c]c1[C];93.037:[c]1[C][C][C]([C][c]1)[O];95.0482:[c]1[C][C][C]([C][c]1)[O];95.0864:c([C])([c])c([C])[c][C];107.0502:[c]([C])c([C])[c][C][C][O];117.0714:[c]1[c]c([C])[c]c([C])c1[C];125.0955:[c]([C])c1[C][C][C]([C][c]1)[O];135.0786:[c]1[c][c][c]c([C][C][O])c1[C];141.0915:[c][C][C]([C]([C])C([C])([C])[O])[O];157.121:[c]([C])[c][C][C]([C][O])C([C])([C])[O];159.0807:[c]1[c][c]c2[C][C][C]([C]c2c1[C])[O];161.0962:[c]1[c][c]c2[C][C][C]([C]c2c1[C])[O];179.1064:[c]([c])c1[C][C]([C]([C][c]1)C([C])([C])[O])[O];180.1092:[c]([C])c1[C][C]([C]([C][c]1)[O])C([C])([C])[O];181.1119:[c]([C])c1[C][C]([C]([C][c]1)[O])C([C])([C])[O];219.1372:[c]1[c][c]c2[C][C]([C]([C]c2c1[C])[O])C([C])([C])[O] 234.161979944 CNP0421565 C15H22O2 91.0535:[C7H5+H]+H+;93.037:[C6H7O-2H]+;95.0482:[C6H7O]+;95.0864:[C7H8+2H]+H+;107.0502:[C7H9O-2H]+;117.0714:[C9H10-H]+;125.0955:[C8H10O+2H]+H+;135.0786:[C9H9O+H]+H+;141.0915:[C8H14O2-H]+;157.121:[C9H15O2+H]+H+;159.0807:[C11H12O-H]+;161.0962:[C11H12O]+H+;179.1064:[C11H15O2]+;180.1092:[C11H17O2-H]+;181.1119:[C11H17O2]+;219.1372:[C14H19O2]+ UHFFFAOYSA CHZJSQCDRSPCMD 193.97054939503295 91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;117.0714_12.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;157.121_10.8;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 16 35 957 957_CNP0421565 0.7223501203935788 0.5855916629545094 InChI=1S/C15H22O2/c1-8-9-4-5-14(2)7-12-15(3,17-12)13(14)10(9)6-11(8)16/h8-10,12-13H,4-7H2,1-3H3 1144.0;1244.0;348.0;1244.0;796.0;1392.0;1244.0;1492.0;1392.0;696.0;1492.0;1244.0;1392.0;1392.0;1404.0 2 57.0694:[C]([C])[C][C];79.0206:[C]1[C]C([C][C]1)=O;93.037:[C]1([C])[C]C([C][C]1)=O;95.0482:[C]1([C])[C][C][C]C1=O;95.0864:[C]1[C][C][C][C][C]1[C];107.0502:[C][C][C]1[C]C([C][C]1)=O;123.0439:[C]([C][C]=O)[C]C1([C])[C]O1;125.0601:[C]([C][C]=O)[C]C1([C])[C]O1;125.0955:[C]12[C]C([C])([C])[C]C1([C])O2;135.0786:[C]1([C])[C][C]([C]C1=O)[C][C][C];161.0962:[C]1[C][C]2[C]C([C][C]2[C]C1([C])[C])=O;179.1064:[C]([C][C]=O)[C]1C([C])([C])[C][C]2C1([C])O2;180.1092:[C]([C][C]=O)[C]1C([C])([C])[C][C]2C1([C])O2;181.1119:[C][C][C]1[C]([C])C([C][C]1[C][C]([C])[O])=O;219.1372:[C]1[C][C]2[C]C([C][C]2[C]3C1([C])[C][C]4C3([C])O4)=O 234.161979944 CNP0425862 C15H22O2 57.0694:[C4H7+H]+H+;79.0206:[C5H5O-2H]+;93.037:[C6H7O-2H]+;95.0482:[C6H8O-H]+;95.0864:[C7H10]+H+;107.0502:[C7H9O-2H]+;123.0439:[C7H8O2-H]+;125.0601:[C7H8O2]+H+;125.0955:[C8H12O]+H+;135.0786:[C9H12O-H]+;161.0962:[C11H15O-2H]+;179.1064:[C11H15O2]+;180.1092:[C11H15O2]+H+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA RIZDJCPLWWGOHC 191.5167250586684 57.0694_99.9;79.0206_12.4;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;123.0439_35.1;125.0601_15.4;125.0955_19.4;135.0786_10.8;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 15 35 957 957_CNP0425862 0.6658681988257057 0.5804158568454532 InChI=1S/C15H22O2/c1-11-7-8-14(17)13(10-11)15(3,4)9-5-6-12(2)16/h7-8,10,17H,5-6,9H2,1-4H3 696.0;1672.0;348.0;808.0;696.0;896.0;1572.0;348.0;1572.0;696.0;796.0;1572.0;1324.0;1224.0 2 57.0694:[C]([C])([C])[C];79.0206:[c]([c][c][c])[c][O];91.0535:[c]1[c]c([C])[c][c][c]1;93.037:[c]1[c][c][c][c]c1[O];95.0482:[c]1[c][c][c][c]c1[O];95.0864:[C]([C])C([C])([C])[c][c];107.0502:[c]1[c]c([C])[c][c]c1[O];125.0955:[C]([C])C([C])([C])[c]c([c])[O];135.0786:[c]1[c][c][c]c(c1[O])[C]([C])[C];161.0962:[c]1[c][c][c]c(c1[O])C([C])([C])[C][C];179.1064:[C]([C][C]C([C])([C])c([c])c([c])[O])[C]=O;180.1092:[C]([C][C]C([C])([C])[c]c([c])[O])C([C])=O;181.1119:[C]([C][C]C([C])([C])[c]c([c])[O])C([C])=O;219.1372:[C]([C][C]C([C])([C])c1[c][c][c][c]c1[O])C([C])=O 234.161979944 CNP0272572 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H4O-H]+;91.0535:[C7H5+H]+H+;93.037:[C6H4O]+H+;95.0482:[C6H4O+2H]+H+;95.0864:[C7H11]+;107.0502:[C7H7O]+;125.0955:[C8H12O]+H+;135.0786:[C9H10O]+H+;161.0962:[C11H14O-H]+;179.1064:[C11H15O2]+;180.1092:[C11H17O2-H]+;181.1119:[C11H17O2]+;219.1372:[C14H19O2]+ UHFFFAOYSA VZVGQRFGIWZPQC 189.82398675952 57.0694_99.9;79.0206_12.4;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;125.0955_19.4;135.0786_10.8;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 14 35 957 957_CNP0272572 0.7668517871996955 0.5651846292579423 InChI=1S/C15H22O2/c1-10-6-12-7-15(3,9-17)8-14(12)11(2)13(10)4-5-16/h6,16-17H,4-5,7-9H2,1-3H3 1244.0;348.0;1572.0;1772.0;1572.0;1672.0;1672.0;1044.0;1224.0;1144.0;1244.0;796.0;1572.0;1572.0;1672.0 2 57.0694:[C]([C])([C])[C];91.0535:c1([c])[C][C]([C])[C][c]1;93.037:[c]1[C][C]([C][c]1)[C][O];95.0482:[c]1[C][C]([C][c]1)[C][O];95.0864:c([C])([c])c([C])[c][C];107.0502:c1([c])[C][C]([C][c]1)[C][O];117.0714:c1([C])[c][c][c]c([C])c1[C];125.0955:[C]([C]c(c([C])[c])[c][C])[O];135.0786:[C]([C]c1[c][c][c][c]c1[C])[O];159.0807:[C]([C]c1[c][c]c([C])c([C])c1[C])[O];161.0962:[C]([C]c1c([C])[c][c]c([C])c1[C])[O];179.1064:[C]([C][c][c]c1[C]C([C])([C][c]1)[C][O])[O];180.1092:[C]([C][c][c]c1[C]C([C])([C][c]1)[C][O])[O];181.1119:[C]([C][c][c]c1[C]C([C])([C][c]1)[C][O])[O];219.1372:[C]([C]c1[c][c]c2[C]C([C])([C]c2c1[C])[C][O])[O] 234.161979944 CNP0331325 C15H22O2 57.0694:[C4H6+2H]+H+;91.0535:[C7H7]+;93.037:[C6H7O-2H]+;95.0482:[C6H7O]+;95.0864:[C7H9+H]+H+;107.0502:[C7H8O-H]+;117.0714:[C9H9]+;125.0955:[C8H12O]+H+;135.0786:[C9H9O+H]+H+;159.0807:[C11H13O-2H]+;161.0962:[C11H14O-H]+;179.1064:[C11H15O2]+;180.1092:[C11H15O2]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA NEZGFHNMFLQZSV 184.8426405233631 57.0694_99.9;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;117.0714_12.4;125.0955_19.4;135.0786_10.8;159.0807_11.9;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 15 35 957 957_CNP0331325 0.694582268696225 0.5643383462884429 InChI=1S/C15H22O2/c1-14(2)9-3-4-10-8-17-13(16)11-5-6-12(14)15(10,11)7-9/h4,9,11-13,16H,3,5-8H2,1-2H3 1492.0;348.0;1504.0;1504.0;1392.0;1504.0;1392.0;1492.0;1392.0;1404.0;1392.0;1392.0;1392.0;1392.0;1392.0 2 57.0694:[C]([C])([C])[C];91.0535:[C]=1[C][C][C][C]C1[C];95.0482:[C]([C][C][C])=[C][C][O];95.0864:[C]1[C][C][C]C1([C])[C];107.0502:[C]=1[C][C][C][C]C1[C][O];111.0452:C1(=[C])[C]O[C]([C][C]1)[O];123.0439:C1(=[C])[C]O[C]([C]([C])[C]1)[O];125.0601:C1(=[C])[C]O[C]([C]([C])[C]1)[O];125.0955:[C]([C][C][C]([C])[C])=[C][C][O];141.0915:[C]([C])=[C][C]O[C]([C][C][C])[O];157.121:[C]([C][C][C]([O])O[C])[C][C]([C])[C];179.1064:[C]1[C][C]2[C]([O])O[C]C(=[C])C2([C][C])[C]1;180.1092:[C][C][C]1[C]([O])O[C]C(=[C])[C]1[C][C][C];181.1119:[C]=1[C][C]([C][C]C1[C]O[C][O])[C]([C])[C];219.1372:[C]=1[C][C]2[C]C34C1[C]O[C]([C]4[C][C][C]3[C]2[C])[O] 234.161979944 CNP0425668 C15H22O2 57.0694:[C4H7+H]+H+;91.0535:[C7H8-H]+;95.0482:[C6H8O-H]+;95.0864:[C7H10]+H+;107.0502:[C7H8O-H]+;111.0452:[C6H6O2]+H+;123.0439:[C7H8O2-H]+;125.0601:[C7H8O2]+H+;125.0955:[C8H12O]+H+;141.0915:[C8H12O2]+H+;157.121:[C9H16O2]+H+;179.1064:[C11H14O2]+H+;180.1092:[C11H15O2]+H+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA PVQQKZKDAUBDLC 184.56586516427805 57.0694_99.9;91.0535_48.6;95.0482_32.4;95.0864_12.4;107.0502_15.4;111.0452_14.3;123.0439_35.1;125.0601_15.4;125.0955_19.4;141.0915_11.3;157.121_10.8;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 15 35 957 957_CNP0425668 0.6658481058551189 0.5578450502656346 InChI=1S/C15H22O2/c1-8-10(16)7-9-13-12(8)15(9,4)6-5-11(17)14(13,2)3/h8-9,12-13H,5-7H2,1-4H3 1492.0;348.0;1492.0;1244.0;1392.0;1492.0;1144.0;1244.0;1392.0;1392.0;796.0 2 57.0694:[C]([C])[C][C];95.0482:[C]([C][C]=O)[C]([C])[C];95.0864:[C]([C])[C]1[C][C][C]1[C];107.0502:[C]1([C][C]=O)[C][C][C]1[C];125.0955:[C]([C])(C([C])=O)[C][C]([C])[C];135.0786:[C]1([C])C([C][C]2[C][C]1[C]2[C])=O;161.0962:[C]12[C]C([C][C]([C]1[C]([C])[C])[C]2[C])=O;179.1064:[C]([C][C]=O)C1([C])[C]2[C]C([C][C]1[C]2)=O;180.1092:[C]([C][C]=O)C1([C])[C]2[C]C([C][C]1[C]2)=O;181.1119:[C]([C])(C([C])=O)[C][C]C([C])([C])C([C])=O;219.1372:[C]1[C]C(C([C])([C])[C]2[C]3[C]C([C][C]2C13[C])=O)=O 234.161979944 CNP0263404 C15H22O2 57.0694:[C4H7+H]+H+;95.0482:[C6H8O-H]+;95.0864:[C7H10]+H+;107.0502:[C7H8O-H]+;125.0955:[C8H12O]+H+;135.0786:[C9H12O-H]+;161.0962:[C11H15O-2H]+;179.1064:[C11H13O2+H]+H+;180.1092:[C11H13O2+2H]+H+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA PZYLIQGFDJFRCZ 182.4422441023755 57.0694_99.9;95.0482_32.4;95.0864_12.4;107.0502_15.4;125.0955_19.4;135.0786_10.8;161.0962_26.2;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 11 35 957 957_CNP0263404 0.6385648085703111 0.5555929839534682 InChI=1S/C15H22O2/c1-10-6-15(16)8-12(2)7-11(15)13(3,17-9-12)14(10)4-5-14/h6,11,16H,4-5,7-9H2,1-3H3 1492.0;1144.0;348.0;1492.0;1404.0;1044.0;1044.0;1144.0;1392.0;1156.0 2 57.0694:[C]([C])([C])[C];95.0482:[C]([C])=[C]C([C])([C])[O];95.0864:[C]1[C][C]1[C]([C])[C][C];125.0955:[C]1[C]C([C])([C])[C]O[C]1[C];135.0786:[C]12[C]C([C])([C][C]1)[C]O[C]2[C];141.0915:[C]12[C][C]([C][C]1[O])[C]O[C]2[C];179.1064:[C]=[C]C1([C]C2([C])[C][C]1[C]([C])O[C]2)[O];180.1092:[C]=[C]C1([C]C2([C])[C][C]1[C]([C])O[C]2)[O];181.1119:[C]=[C]C1([C]C2([C])[C][C]1[C]([C])O[C]2)[O];219.1372:[C]1[C]C12[C]=[C]C3([C]C4([C])[C][C]3C2([C])O[C]4)[O] 234.161979944 CNP0229120 C15H22O2 57.0694:[C4H7+H]+H+;95.0482:[C6H8O-H]+;95.0864:[C7H10]+H+;125.0955:[C8H13O]+;135.0786:[C9H12O-H]+;141.0915:[C8H11O2+H]+H+;179.1064:[C11H15O2]+;180.1092:[C11H15O2]+H+;181.1119:[C11H15O2+H]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA IRAZMEBBMCFGMQ 181.70570976965476 57.0694_99.9;95.0482_32.4;95.0864_12.4;125.0955_19.4;135.0786_10.8;141.0915_11.3;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 10 35 957 957_CNP0229120 0.6571781675650261 0.5436058113289998 InChI=1S/C15H22O2/c1-9-11-4-5-12(13(16)17)15(11)7-6-10(8-15)14(9,2)3/h10,12H,4-8H2,1-3H3,(H,16,17) 1492.0;1392.0;348.0;1392.0;1492.0;1508.0;1144.0;1244.0;1592.0;1392.0;1392.0 2 57.0694:[C]([C])([C])[C];95.0864:C([C])(=[C][C])[C]([C])[C];111.0452:[C]([C])(C(=O)[O])[C]([C])[C];117.0714:[C]1[C][C]C2([C][C][C][C]2)[C]1;123.0439:[C]1[C][C][C][C]1[C]C(=O)[O];125.0601:[C]1[C][C][C][C]1[C]C(=O)[O];141.0915:[C]([C])[C](C(=O)[O])[C]([C][C])[C];179.1064:[C]1[C]C(=[C])C2([C][C][C][C]2)[C]1C(=O)[O];180.1092:[C]1[C]C(=[C])C2([C][C][C][C]2)[C]1C(=O)[O];181.1119:[C]([C])([C][C]([C])[C]([C])C(=O)[O])[C]([C])[C];219.1372:[C]1[C]C2=[C]C([C])([C])[C]3[C][C]C2([C]3)[C]1C(=O)[O] 234.161979944 CNP0283846 C15H22O2 57.0694:[C4H7+H]+H+;95.0864:[C7H11]+;111.0452:[C6H8O2-H]+;117.0714:[C9H11-2H]+;123.0439:[C7H9O2-2H]+;125.0601:[C7H9O2]+;141.0915:[C8H12O2]+H+;179.1064:[C11H13O2+H]+H+;180.1092:[C11H13O2+2H]+H+;181.1119:[C11H17O2]+;219.1372:[C14H19O2]+ UHFFFAOYSA DHPMFKAJSXGYDJ 177.7853260125358 57.0694_99.9;95.0864_12.4;111.0452_14.3;117.0714_12.4;123.0439_35.1;125.0601_15.4;141.0915_11.3;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 11 35 957 957_CNP0283846 0.6490008436796972 0.5229591762347818 InChI=1S/C15H22O2/c1-7(13(16)17)8-4-5-14(2)9-6-10-12(11(8)9)15(10,14)3/h7-12H,4-6H2,1-3H3,(H,16,17) 1244.0;1392.0;348.0;1592.0;1156.0;1392.0;1492.0;1244.0;1392.0;1392.0;1392.0;1492.0 2 57.0694:[C]([C])[C][C];91.0535:[C]1[C][C]2[C]([C]1)[C]2[C];95.0482:[C][C][C][C]([C])[C]=O;95.0864:[C]1[C]C1([C])[C]([C])[C];111.0452:[C]([C])([C][C][C])C(=O)[O];117.0714:[C]12[C][C]3[C]([C]1)C3([C])[C]2[C];125.0601:[C]([C])([C]([C])[C][C])C(=O)[O];141.0915:[C]([C])([C]([C])[C][C][C])C(=O)[O];179.1064:[C]([C])([C][C]1[C][C][C]2[C]1[C]2[C])C(=O)[O];180.1092:[C]([C])([C][C]1[C][C][C]2[C]1[C]2[C])C(=O)[O];181.1119:[C]([C])([C]([C])[C][C]1[C]([C])[C]1[C])C(=O)[O];219.1372:[C]1[C][C]([C]C(=O)[O])[C]2[C]3[C][C]4[C]2C4([C])C13[C] 234.161979944 CNP0267771 C15H22O2 57.0694:[C4H6+2H]+H+;91.0535:[C7H9-2H]+;95.0482:[C6H8O-H]+;95.0864:[C7H10]+H+;111.0452:[C6H8O2-H]+;117.0714:[C9H11-2H]+;125.0601:[C7H10O2-H]+;141.0915:[C8H12O2]+H+;179.1064:[C11H15O2]+;180.1092:[C11H15O2]+H+;181.1119:[C11H16O2]+H+;219.1372:[C14H19O2]+ UHFFFAOYSA KNVWMYZTGDUOHT 171.03288026087355 57.0694_99.9;91.0535_48.6;95.0482_32.4;95.0864_12.4;111.0452_14.3;117.0714_12.4;125.0601_15.4;141.0915_11.3;179.1064_999.0;180.1092_105.3;181.1119_22.1;219.1372_35.1 12 35 957 957_CNP0267771 0.6253361114957295 0.2609563386374452 InChI=1S/C15H22O2/c1-13(5-3-7-14(2)11-16)6-4-8-15-9-10-17-12-15/h6-7,9-10,12,16H,3-5,8,11H2,1-2H3 896.0;348.0;1772.0;2036.0;348.0;1160.0;796.0;960.0;712.0;2034.0;696.0;348.0 2 57.0694:C([C])([C])=[C];91.0535:[C]([C][C][c][c])=[C][C];93.037:[C][C][C][c][c]o[c];95.0482:[C]([C])c1[c][c]o[c]1;95.0864:[C]([C])C([C])=[C][C][C];107.0502:[C][C][C]c1[c][c]o[c]1;117.0714:[C]([C][C]c([c][c])[c])=[C][C];125.0955:[C]([C][C]=C([C])[C][O])[C]=[C];135.0786:[C]([C][C]c1[c][c]o[c]1)=[C][C];159.0807:[C]([C][C])[C]=[C][C][C]c1[c][c]o[c]1;161.0962:[C]([C][C])[C]=[C][C][C]c1[c][c]o[c]1;219.1372:[C]([C][C]=C([C])[C][O])[C]=[C][C][C]c1[c][c]o[c]1 234.161979944 CNP0222200 C15H22O2 57.0694:[C4H6+2H]+H+;91.0535:[C7H9-2H]+;93.037:[C6H7O-2H]+;95.0482:[C6H7O]+;95.0864:[C7H12-H]+;107.0502:[C7H8O-H]+;117.0714:[C9H11-2H]+;125.0955:[C8H12O]+H+;135.0786:[C9H11O]+;159.0807:[C11H13O-2H]+;161.0962:[C11H13O]+;219.1372:[C14H19O2]+ UHFFFAOYSA AAVGOORHZRJMPA 85.34531230685704 57.0694_99.9;91.0535_48.6;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;117.0714_12.4;125.0955_19.4;135.0786_10.8;159.0807_11.9;161.0962_26.2;219.1372_35.1 12 35 957 957_CNP0222200 0.48382289249832666 0.1710632651248493 InChI=1S/C15H22O2/c1-2-3-12-15(17)13-10-8-6-4-5-7-9-11-14-16/h1,10,13,15-17H,4-9,11,14H2 696.0;348.0;612.0;696.0;348.0;796.0;448.0;808.0;796.0;448.0 2 57.0694:[C]([C])[C][C];79.0206:C(#[C])C#C[C][O];93.037:C(#[C])C#C[C]([C])[O];95.0482:[C]([C])=[C][C](C#[C])[O];95.0864:[C]([C][C][C][C]=[C])[C];107.0502:C(#[C])C#C[C]([C]=[C])[O];117.0714:C(#[C])C#C[C][C]=[C][C][C];125.0955:[C]([C][C][C][C]=[C][C][O])[C];135.0786:C(#[C])C#C[C]([C]=[C][C][C])[O];161.0962:C(#[C])C#C[C]([C]=[C][C][C][C][C])[O] 234.161979944 CNP0003065 C15H22O2 57.0694:[C4H8]+H+;79.0206:[C5H3O]+;93.037:[C6H4O]+H+;95.0482:[C6H6O]+H+;95.0864:[C7H12-H]+;107.0502:[C7H5O+H]+H+;117.0714:[C9H7+H]+H+;125.0955:[C8H14O-H]+;135.0786:[C9H9O+H]+H+;161.0962:[C11H13O]+ UHFFFAOYSA KIIGQXVIHZSFAX 55.94594046858703 57.0694_99.9;79.0206_12.4;93.037_70.2;95.0482_32.4;95.0864_12.4;107.0502_15.4;117.0714_12.4;125.0955_19.4;135.0786_10.8;161.0962_26.2 10 35 957 957_CNP0003065 0.4220492384592348 1.0 InChI=1S/C34H47N3O5/c1-4-6-7-8-9-10-28(39)21-29(40)14-11-23-17-30(34(41)31(18-23)42-3)33(24-15-16-36-32(35)20-24)25(22-38)19-27-13-12-26(5-2)37-27/h12-13,15-18,20,25,33,37-38,41H,4-11,14,19,21-22H2,1-3H3,(H2,35,36)/p+1 696.0;696.0;796.0;1772.0;1201.0;696.0 2 301.1768:[C]([C])c1[c][c]c([C][C]([C][O])[C]c2[c]c([C])[c]c(c2[O])O[C])n1;302.1801:[C]([C])c1[c][c]c([C][C]([C][O])[C]c2[c]c([C])[c]c(c2[O])O[C])n1;303.1851:[C]([C])c1[c][c]c([C][C]([C][O])[C]c2[c]c([C])[c]c(c2[O])O[C])n1;335.1521:[C]([C])c1[c][c]c([C][C][C](c2[c][c]nc([c]2)=[N+])c([c])c(c([c])O[C])[O])n1;336.1546:[C]([C])c1[c][c]c([C][C]([C][O])[C](c([c][c])[c])c2[c][c][c]c(c2[O])O[C])n1;353.1637:[c]1[c][c]nc1[C][C]([C][O])[C](c2[c][c]nc([c]2)=[N+])c3[c][c][c]c(c3[O])O[C] 578.35884805609 CNP0264221 C34H48N3O5+ 301.1768:[C18H23NO3]+;302.1801:[C18H23NO3]+H+;303.1851:[C18H23NO3+H]+H+;335.1521:[C20H23N3O2-2H]+;336.1546:[C21H24NO3-2H]+;353.1637:[C20H22N3O3]+H+ UHFFFAOYSA QUJILRREMWWJDX 101.7061004619816 301.1768_999.0;302.1801_168.3;303.1851_25.2;335.1521_23.9;336.1546_11.8;353.1637_34.2 6 11 967 967_CNP0264221 1.0 0.9551780331477404 InChI=1S/C33H46N4O5/c1-35-22-33(16-8-9-17-33)42-28-19-23(18-25(30(28)40)37-31(34)36-2)10-4-5-11-29(39)32(14-6-7-15-32)21-24-12-13-26(38)27(20-24)41-3/h5,11-13,18-20,35,38,40H,4,6-10,14-17,21-22H2,1-3H3,(H3,34,36,37) 653.0;653.0;753.0;1729.0;1529.0 2 301.1768:[C]([C][C]c1[c][c]c(c([c]1)OC2([C][C][C][C]2)[C][N][C])[O])=[C][C]=O;302.1801:[C]([C][C]c1[c][c]c(c([c]1)OC2([C][C][C][C]2)[C][N][C])[O])=[C][C]=O;303.1851:[C]1[C][C]C([C]1)([C][N])Oc2[c]c([C][C])[c]c(c2[O])[N]C(=[N])[N][C];335.1521:[C]([C][C]c([c][c])[c])=[C]C(C1([C][C][C][C]1)[C]c2[c][c]c(c([c]2)O[C])[O])=O;353.1637:[C]([C][C][c][c][c][c][O])=[C]C(C1([C][C][C][C]1)[C]c2[c][c]c(c([c]2)O[C])[O])=O 578.3468205720001 CNP0091302 C33H46N4O5 301.1768:[C18H23NO3]+;302.1801:[C18H23NO3]+H+;303.1851:[C16H24N4O2-H]+;335.1521:[C22H25O3-2H]+;353.1637:[C22H25O4]+ UHFFFAOYSA IFFRNCHYQXCQGM 97.14743299840208 301.1768_999.0;302.1801_168.3;303.1851_25.2;335.1521_23.9;353.1637_34.2 5 11 967 967_CNP0091302 0.9770830021615278 0.9054979074284176 InChI=1S/C33H46N4O5/c1-22(2)28(36-32(41)42-33(4,5)6)31(40)37-18-16-26(17-19-37)29(38)35-27(20-24-10-8-7-9-11-24)30(39)34-21-25-14-12-23(3)13-15-25/h7-15,22,26-28H,16-21H2,1-6H3,(H,34,39)(H,35,38)(H,36,41) 653.0;653.0;753.0;1572.0 2 301.1768:[c]1[c]c([C])[c][c]c1[C]N=C([C]([C])N=C([C]2[C][C][N][C][C]2)[O])[O];302.1801:[c]1[c]c([C])[c][c]c1[C]N=C([C]([C])N=C([C]2[C][C][N][C][C]2)[O])[O];303.1851:[c]1[c]c([C])[c][c]c1[C]N=C([C]([C])N=C([C]2[C][C][N][C][C]2)[O])[O];353.1637:[c]1[c][c][c]c([c]1)[C][C](C(=N[C]c([c])[c])[O])N=C([C]2[C][C]N([C][C]2)[C]=O)[O] 578.3468205720001 CNP0378083 C33H46N4O5 301.1768:[C17H23N3O2]+;302.1801:[C17H23N3O2]+H+;303.1851:[C17H23N3O2+H]+H+;353.1637:[C20H23N3O3]+ UHFFFAOYSA WQEBEVCPWIKAII 92.09466114102877 301.1768_999.0;302.1801_168.3;303.1851_25.2;353.1637_34.2 4 11 967 967_CNP0378083 0.9129112123010034 0.8569644344451138 InChI=1S/C34H48N3O5/c1-2-23-5-3-6-25(11-8-23)32(41)21-29(39)12-9-24-10-13-31(40)33(17-24)42-30(22-38)19-27(18-28-7-4-15-36-28)26-14-16-37-34(35)20-26/h4,7,10,13-17,20,23,25,27,29-30,32,38-41H,2-3,5-6,8-9,11-12,18-19,21-22H2,1H3,(H2,35,37)/q-1 1508.0;908.0;808.0;796.0;958.0;448.0 2 301.1768:[c]1[c][c][n-]c1[C][C]([C][C]([C][O])Oc2[c]c([C][C])[c][c]c2[O])[c];302.1801:[C]1[C][C][C]([C][C][C]1[C])[C]([C][C]([C][C]c2[c][c]c([c][c]2)[O])[O])[O];303.1851:[C]1[C][C][C]([C][C][C]1[C])[C]([C][C]([C][C]c2[c][c]c([c][c]2)[O])[O])[O];335.1521:[c]1[c][c][n-]c1[C][C]([C][C]Oc2[c]c([C])[c][c]c2[O])c3[c][c]nc([c]3)=[N];336.1546:[c]1[c][c][n-]c1[C][C]([C][C]([C][O])Oc2[c][c][c][c]c2[O])c([c][c])[c]c=[N];353.1637:[c]1[c][c][n-]c1[C][C]([C][C]([C][O])Oc2[c][c][c][c]c2[O])c3[c][c]nc([c]3)=[N] 578.35994521591 CNP0006600 C34H48N3O5- 301.1768:[C18H20NO3+2H]+H+;302.1801:[C19H28O3-2H]+;303.1851:[C19H28O3-H]+;335.1521:[C20H19N3O2+H]+H+;336.1546:[C20H20N2O3]+;353.1637:[C20H21N3O3+H]+H+ UHFFFAOYSA CMDJBVMBWNJWON 87.15851086202 301.1768_999.0;302.1801_168.3;303.1851_25.2;335.1521_23.9;336.1546_11.8;353.1637_34.2 6 11 967 967_CNP0006600 0.8981990638486236 0.8361180389287318 InChI=1S/C33H46N4O5/c1-7-23-13-15-26(16-14-23)34-30(39)28(22(2)3)36-29(38)25-17-19-37(20-18-25)31(40)27(21-24-11-9-8-10-12-24)35-32(41)42-33(4,5)6/h8-16,22,25,27-28H,7,17-21H2,1-6H3,(H,34,39)(H,35,41)(H,36,38) 653.0;653.0;753.0 2 301.1768:[c]1[c][c][c][c]c1[N]C([C]([C]([C])[C])N=C([C]2[C][C][N][C][C]2)[O])=O;302.1801:[c]1[c][c][c][c]c1[N]C([C]([C]([C])[C])N=C([C]2[C][C][N][C][C]2)[O])=O;303.1851:[c]1[c][c][c][c]c1[N]C([C]([C]([C])[C])N=C([C]2[C][C][N][C][C]2)[O])=O 578.3468205720001 CNP0245651 C33H46N4O5 301.1768:[C17H23N3O2]+;302.1801:[C17H23N3O2]+H+;303.1851:[C17H23N3O2+H]+H+ UHFFFAOYSA DTWYSRGYILSCBZ 85.03830526536065 301.1768_999.0;302.1801_168.3;303.1851_25.2 3 11 967 967_CNP0245651 0.8628431179720326 0.8003195432984752 InChI=1S/C36H50O6/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-36(39)40-28-27-34(29-41-32(5)37)35(42-33(6)38)26-25-31(4)23-21-22-30(2)3/h8-9,11-12,14-15,17-18,22,25,29,35H,7,10,13,16,19-20,24,26-28H2,1-6H3 796.0;1103.0;1103.0;1203.0;696.0;696.0 2 227.057:[C]([C]C(=[C]OC([C])=O)[C]OC([C])=O)O[C]=O;301.1768:[C](C#CC([C])=[C][C][C](C([C][C])=[C]O[C][C])OC([C])=O)=C([C])[C];302.1801:[C](C#CC([C])=[C][C][C](C([C][C])=[C]O[C][C])OC([C])=O)=C([C])[C];303.1851:[C](C#CC([C])=[C][C][C](C([C][C])=[C]O[C][C])OC([C])=O)=C([C])[C];335.1521:C(#[C])C([C])=[C][C][C](C([C][C]OC([C][C])=O)=[C]OC([C])=O)OC([C])=O;336.1546:[C](=[C])[C][C]=[C][C][C][C]C(=O)O[C][C]C(=[C]OC([C])=O)[C]OC([C])=O 578.36073932 CNP0433894 C36H50O6 227.057:[C10H12O6-H]+;301.1768:[C19H25O3]+;302.1801:[C19H25O3]+H+;303.1851:[C19H25O3+H]+H+;335.1521:[C18H22O6]+H+;336.1546:[C18H24O6]+ UHFFFAOYSA RZZIQLIPTFIEGP 81.39737987240196 227.057_10.5;301.1768_999.0;302.1801_168.3;303.1851_25.2;335.1521_23.9;336.1546_11.8 6 11 967 967_CNP0433894 0.9131218961904541 0.7857854893084832 InChI=1S/C36H50O6/c1-31-11-6-5-9-26(39)35(15-14-31)23(18-31)22-17-24(38)30-32(2,33(22,3)19-28(35)41)13-10-25-34(30,4)21-8-7-12-36(25,27(40)16-21)29(42)20-37/h7-8,17,21,23,25-30,37,39-42H,6,10-16,18-20H2,1-4H3 696.0;796.0;1392.0 2 301.1768:[C]1C#C[C](C23[C][C]C([C])([C]1)[C][C]3C(=[C][C]=O)[C]([C])[C][C]2[O])[O];302.1801:[C]1C#C[C](C23[C][C]C([C])([C]1)[C][C]3C(=[C][C]=O)[C]([C])[C][C]2[O])[O];303.1851:[C]1[C]C([C])([C])[C][C]2C3=[C]C([C][C]([C])C3([C])[C][C](C12[C][O])[O])=O 578.36073932 CNP0097859 C36H50O6 301.1768:[C19H24O3]+H+;302.1801:[C19H24O3+H]+H+;303.1851:[C19H26O3]+H+ UHFFFAOYSA KVIQCEXDFMCCJK 79.91917791717597 301.1768_999.0;302.1801_168.3;303.1851_25.2 3 11 967 967_CNP0097859 0.9468318628051003 0.7591821290701543 InChI=1S/C33H46N4O5/c1-22(2)28(30(39)34-23(3)25-15-11-8-12-16-25)36-29(38)26-17-19-37(20-18-26)31(40)27(21-24-13-9-7-10-14-24)35-32(41)42-33(4,5)6/h7-16,22-23,26-28H,17-21H2,1-6H3,(H,34,39)(H,35,41)(H,36,38) 753.0;958.0;958.0 2 301.1768:[c]1[c][c][c]c([c]1)[C]([C])N=C([C]([C]([C])[C])N=C([C]([C])[C][C])[O])[O];302.1801:[c]1[c][c][c]c([c]1)[C]([C])N=C([C]([C]([C])[C])N=C([C][C][C][N])[O])[O];303.1851:[c]1[c][c][c]c([c]1)[C]([C])N=C([C]([C]([C])[C])N=C([C][C][C][N])[O])[O] 578.3468205720001 CNP0111384 C33H46N4O5 301.1768:[C18H26N2O2-H]+;302.1801:[C17H24N3O2]+;303.1851:[C17H24N3O2]+H+ UHFFFAOYSA CYHTXDRWMHKFIP 77.2134538881502 301.1768_999.0;302.1801_168.3;303.1851_25.2 3 11 967 967_CNP0111384 0.8157202601831431 0.7591821290701543 InChI=1S/C33H46N4O5/c1-22(2)28(30(39)34-21-25-14-12-23(3)13-15-25)36-29(38)26-16-18-37(19-17-26)31(40)27(20-24-10-8-7-9-11-24)35-32(41)42-33(4,5)6/h7-15,22,26-28H,16-21H2,1-6H3,(H,34,39)(H,35,41)(H,36,38) 753.0;958.0;958.0 2 301.1768:[c]1[c]c([C])[c][c]c1[C]N=C([C]([C]([C])[C])N=C([C]([C])[C][C])[O])[O];302.1801:[c]1[c]c([C])[c][c]c1[C]N=C([C]([C]([C])[C])N=C([C][C][C][N])[O])[O];303.1851:[c]1[c]c([C])[c][c]c1[C]N=C([C]([C]([C])[C])N=C([C][C][C][N])[O])[O] 578.3468205720001 CNP0182950 C33H46N4O5 301.1768:[C18H26N2O2-H]+;302.1801:[C17H24N3O2]+;303.1851:[C17H24N3O2]+H+ UHFFFAOYSA RUFGZDRLDWAREU 77.2134538881502 301.1768_999.0;302.1801_168.3;303.1851_25.2 3 11 967 967_CNP0182950 0.8161175120322358 0.7451102967025119 InChI=1S/C36H50O6/c1-9-22(2)31-26(17-13-14-23(3)32-24(4)21-39-34(5,6)41-32)27-19-29(40-30(37)18-25-15-11-10-12-16-25)35(7,38)20-28(27)33-36(31,8)42-33/h9-17,24,26-29,31-33,38H,18-21H2,1-8H3 1172.0;1072.0;972.0;796.0 2 301.1768:[C]([C])=C([C])[C]1[C]([C]=[C][C])[C]2[C][C](C([C])([C][C]2[C]3C1([C])O3)[O])[O];302.1801:[C]([C])=C([C])[C]1[C]([C]=[C][C])[C]2[C][C](C([C])([C][C]2[C]3C1([C])O3)[O])[O];303.1851:[C]([C])=C([C])[C]1[C]([C]=[C][C])[C]2[C][C](C([C])([C][C]2[C]3C1([C])O3)[O])[O];353.1637:[c]1[c][c][c]c([c]1)[C]C(=O)O[C]2[C][C]3[C]([C]=[C])[C]C4([C])[C]([C]3[C]C2([C])[O])O4 578.36073932 CNP0073598 C36H50O6 301.1768:[C19H27O3-2H]+;302.1801:[C19H27O3-H]+;303.1851:[C19H27O3]+;353.1637:[C22H26O4-H]+ UHFFFAOYSA VZMNFEYDUQMUPB 75.7822626916826 301.1768_999.0;302.1801_168.3;303.1851_25.2;353.1637_34.2 4 11 967 967_CNP0073598 0.8661240111749355 0.6551500514534888 InChI=1S/C36H50O6/c1-19(14-24(38)31-33(4,5)42-31)28-23-12-13-27-34(6)16-22(20-10-9-11-21(37)15-20)30(41)32(2,3)29(34)26(40)18-36(27,8)35(23,7)17-25(28)39/h9-11,15,19,22,24,26-27,29,31,37-38,40H,12-14,16-18H2,1-8H3 1144.0;1144.0;796.0 2 301.1768:[c]1[c][c]c([c]c1[C]2[C]C3([C])[C][C]([C])[C][C]([C]3[C]([C])C2=O)[O])[O];302.1801:[C]1[C]C2=C([C][C][C]([C]3C([C])([C])O3)[O])C([C]C2([C])C([C])([C])[C]1)=O;303.1851:[C]1[C]C2=C([C]([C])[C][C]([C]3C([C])([C])O3)[O])C([C]C2([C])[C]([C])[C]1)=O 578.36073932 CNP0165173 C36H50O6 301.1768:[C19H23O3+H]+H+;302.1801:[C19H27O3-H]+;303.1851:[C19H28O3-H]+ UHFFFAOYSA HBEWXTSWYKRMCZ 66.63275695080095 301.1768_999.0;302.1801_168.3;303.1851_25.2 3 11 967 967_CNP0165173 0.8713017157448922 0.6310431619683068 InChI=1S/C33H46N4O5/c1-22(2)20-28(36-32(41)42-33(4,5)6)31(40)37-18-16-25(17-19-37)29(38)35-27(21-24-10-8-7-9-11-24)30(39)34-26-14-12-23(3)13-15-26/h7-15,22,25,27-28H,16-21H2,1-6H3,(H,34,39)(H,35,38)(H,36,41) 1629.0;1729.0;1058.0;1572.0 2 301.1768:[c]1[c]c([C])[c][c]c1[N]C([C]([C][c])N=C([C]2[C][C][N][C][C]2)[O])=O;302.1801:[c]1[c]c([C])[c][c]c1[N]C([C]([C][c])N=C([C]2[C][C][N][C][C]2)[O])=O;335.1521:[c]1[c][c][c]c([c]1)[C][C](C([N]c2[c][c]c([C])[c][c]2)=O)N=C([C][C][C][N])[O];353.1637:[c]([c])[c][C][C](C([N]c1[c][c]c([C])[c][c]1)=O)N=C([C]2[C][C]N([C][C]2)[C]=O)[O] 578.3468205720001 CNP0379020 C33H46N4O5 301.1768:[C17H21N3O2+H]+H+;302.1801:[C17H21N3O2+2H]+H+;335.1521:[C20H22N3O2-H]+;353.1637:[C20H23N3O3]+ UHFFFAOYSA NOJZRBHTPMQHAI 64.18093922699514 301.1768_999.0;302.1801_168.3;335.1521_23.9;353.1637_34.2 4 11 967 967_CNP0379020 0.7302359375212153 0.5888240604411751 InChI=1S/C36H50O6/c1-30(2)19-10-9-18-25(33(19,6)15-13-23(30)38)27-29(40)35(8,42)26(18)28-34(7,41)24(39)17-21-32(5)14-12-22(37)31(3,4)20(32)11-16-36(21,27)28/h17,19-20,22,26-28,37,41-42H,9-16H2,1-8H3 1392.0;1392.0;1392.0 2 301.1768:[C]1[C]C(C([C])([C])[C]([C])C1([C])C2=C([C])[C]([C])C([C])(C([C]2)=O)[O])=O;302.1801:[C]1[C]C(C([C])([C])[C]([C])C1([C])C2=C([C])[C]([C])C([C])(C([C]2)=O)[O])=O;303.1851:[C]1[C][C](C([C])([C])[C]2[C][C][C]3C(=[C]C(C([C])([C]3[C])[O])=O)C12[C])[O] 578.36073932 CNP0080698 C36H50O6 301.1768:[C19H25O3]+;302.1801:[C19H25O3]+H+;303.1851:[C19H27O3]+ UHFFFAOYSA PQWZTIFQLLOKAH 59.88699904566209 301.1768_999.0;302.1801_168.3;303.1851_25.2 3 11 967 967_CNP0080698 0.9251487072822487 0.0 InChI=1S/C35H47NO6/c1-20(37)42-23-10-13-34(2)22(17-23)6-7-24-25-8-9-27(35(25,3)14-11-26(24)34)29(38)18-28-31-21(12-15-36(28)4)16-30-32(33(31)39-5)41-19-40-30/h6,16,23-28H,7-15,17-19H2,1-5H3/p+1 2 578.34761467609 CNP0062528 C35H48NO6+ UHFFFAOYSA GYQGIZSWANUMBG 0.0 0 11 967 967_CNP0062528 0.35839013666877645 1.0 InChI=1S/C14H24N2O5/c1-7(2)16-11(17)5-9-12(18)13(19)10(21-9)6-15-14(20)8-3-4-8/h7-10,12-13,18-19H,3-6H2,1-2H3,(H,15,20)(H,16,17) 1521.0;1604.0;1044.0 2 120.0645:[C]([C][N])([C]([C][O])[O])[O];155.0688:[C]([C])C(=N[C][C][C]([C][O])[O])[O];225.1133:[C]1[C][C]1C(=N[C][C]O[C][C]C(=N[C][C])[O])[O] 300.168521868 CNP0166090 C14H24N2O5 120.0645:[C4H7NO3+2H]+H+;155.0688:[C7H11NO3-2H]+;225.1133:[C11H17N2O3]+ UHFFFAOYSA JZAGMCTVWGDPFY 118.2393404584102 120.0645_629.5;155.0688_561.1;225.1133_684.2 3 6 975 975_CNP0166090 1.0 0.9013951698915504 InChI=1S/C19H24O3/c1-2-3-4-5-6-7-8-9-10-11-12-14-17-22-18-15-13-16-19(20)21/h2-4,6-7,9-10,15,18H,1,5,8,11-13,16H2,(H,20,21) 448.0;696.0;448.0 2 109.1009:[C](=[C])[C]=[C][C][C]=[C][C];120.0645:[C](=[C])[C][C]C#CO[C]=[C];155.0688:C([C])#CO[C]=[C][C][C]C(=O)[O] 300.172544628 CNP0242092 C19H24O3 109.1009:[C8H11+H]+H+;120.0645:[C8H8O]+;155.0688:[C8H9O3+H]+H+ UHFFFAOYSA HNCZZAFOQUEHGF 106.58037038037354 109.1009_793.7;120.0645_629.5;155.0688_561.1 3 6 975 975_CNP0242092 0.9382390497189492 0.8705831234023804 InChI=1S/C17H21N3O2/c1-11-18-15(8-16(19-11)17-3-2-6-22-17)14-9-20-5-4-12(14)7-13(20)10-21/h2-3,6,8,12-14,21H,4-5,7,9-10H2,1H3/p+1 1001.0;2382.0;1686.0 2 120.0645:c1([C])[n+]c([c][c]n1)[C][C];155.0688:[c]([c][c])[c]-c1[c]c([C])[n+]c([C])n1;225.1133:[c]1[c][c]oc1-[c][c][c][C]2[C]N3[C][C][C]2[C][C]3[C] 300.17065336409 CNP0045261 C17H22N3O2+ 120.0645:[C7H8N2]+;155.0688:[C10H9N2-2H]+;225.1133:[C15H16NO-H]+ UHFFFAOYSA CGTCYNFBUSDQCF 102.9371743253202 120.0645_629.5;155.0688_561.1;225.1133_684.2 3 6 975 975_CNP0045261 0.9469840151483884 0.8679627717832117 InChI=1S/C14H24N2O5/c1-16-11-8-5-14(13(20)21,6-9(15)12(18)19)4-7(8)2-3-10(11)17/h7-11,16-17H,2-6,15H2,1H3,(H,18,19)(H,20,21) 1056.0;1144.0 2 155.0688:[C]([C]C([C])([C])C(=O)[O])([C]=O)[N];225.1133:[C]1[C]C([C][C]1[C]([C][O])[N][C])([C][C][N])C(=O)[O] 300.168521868 CNP0430463 C14H24N2O5 155.0688:[C7H9NO3]+;225.1133:[C11H18N2O3-H]+ UHFFFAOYSA JROYJQYNQWSYIJ 102.62734567810055 155.0688_561.1;225.1133_684.2 2 6 975 975_CNP0430463 0.9217833993486977 0.8391271310040028 InChI=1S/C14H24N2O5/c1-6-9(4)11-12(17)16(19)14(21-15-11,10(5)7-2)13(18)20-8-3/h9-10,19H,6-8H2,1-5H3 1168.0;1213.0 2 155.0688:[C]([C])[C]([C])[C]([C]=O)N([C]=O)[O];225.1133:[C]([C])[C]([C])[C]=NOC([C]([C])[C][C])([C]=O)[N][O] 300.168521868 CNP0071977 C14H24N2O5 155.0688:[C7H10NO3-H]+;225.1133:[C11H19N2O3-2H]+ UHFFFAOYSA WRXCRISIINLULD 99.21783853067126 155.0688_561.1;225.1133_684.2 2 6 975 975_CNP0071977 0.9170977083882962 0.7478649028368356 InChI=1S/C19H24O3/c1-12(2)19(20)22-11-17-14(4)10-21-18(17)9-16-8-6-7-13(3)15(16)5/h8,10H,1,6-7,9,11H2,2-5H3 448.0;1044.0;896.0 2 109.1009:[C]1[C][C]=[C]C([C])=C1[C];120.0645:c1([C])[c]oc([C][C]=[C])[c]1;155.0688:c1([C])[c]oc([C])c1[C]O[C]=O 300.172544628 CNP0194950 C19H24O3 109.1009:[C8H11+H]+H+;120.0645:[C8H7O]+H+;155.0688:[C8H8O3+2H]+H+ UHFFFAOYSA JLLYJOGUWWSQET 88.42705286342047 109.1009_793.7;120.0645_629.5;155.0688_561.1 3 6 975 975_CNP0194950 0.8905295843015844 0.6998874240117202 InChI=1S/C19H24O3/c1-13(2)7-5-8-14(3)11-12-19(21)18(20)17-15(4)9-6-10-16(17)22-19/h6-7,9-11,21H,5,8,12H2,1-4H3 696.0;808.0;1056.0 2 109.1009:[C]([C][C]C([C])=[C])=[C][C];120.0645:[c]1[c][c][c]c(c1[C])[C]=O;155.0688:[C]([C])C([C])=[C][C]C([C]=O)([O])[O] 300.172544628 CNP0288963 C19H24O3 109.1009:[C8H12]+H+;120.0645:[C8H6O+H]+H+;155.0688:[C8H11O3]+ UHFFFAOYSA LYYYGBZWTAWUFH 82.75422741028149 109.1009_793.7;120.0645_629.5;155.0688_561.1 3 6 975 975_CNP0288963 0.8764432913308152 0.6494588561958556 InChI=1S/C19H24O3/c1-5-6-7-8-15-13(4)18(11-17(15)20)22-19(21)16-10-14(16)9-12(2)3/h5-7,9,14,16,18H,1,8,10-11H2,2-4H3 1203.0;1044.0;896.0 2 109.1009:C([C])([C])=[C][C]1[C][C]1[C];120.0645:[C](=[C])[C]=[C][C]C(=[C])[C]=O;155.0688:C1([C])=C([C])C([C][C]1O[C]=O)=O 300.172544628 CNP0143390 C19H24O3 109.1009:[C8H11+H]+H+;120.0645:[C8H7O]+H+;155.0688:[C8H8O3+2H]+H+ UHFFFAOYSA VQXSOUPNOZTNAI 76.79158681147145 109.1009_793.7;120.0645_629.5;155.0688_561.1 3 6 975 975_CNP0143390 0.8943935152047312 0.5982161772768358 InChI=1S/C19H24O3/c1-13-6-5-7-14(2)12-17-16(9-8-13)18(21-4)10-11-19(17)22-15(3)20/h7-8,10-11H,5-6,9,12H2,1-4H3 696.0;1056.0;2120.0 2 109.1009:[C]([C][C]=[C][C])C([C])=[C];120.0645:[c]1[c]c(c([C])[c][c]1)O[C];155.0688:[c]([c]c([c])O[C])[c]OC([C])=O 300.172544628 CNP0144037 C19H24O3 109.1009:[C8H12]+H+;120.0645:[C8H7O]+H+;155.0688:[C8H8O3+2H]+H+ UHFFFAOYSA FPGCUIOILXROSV 70.73268625276447 109.1009_793.7;120.0645_629.5;155.0688_561.1 3 6 975 975_CNP0144037 0.8214781854651076 0.5982161772768358 InChI=1S/C19H24O3/c1-7-19(5)11-15-14(10-16(19)12(2)3)17(21-6)8-9-18(15)22-13(4)20/h7-9,16H,1-2,10-11H2,3-6H3 696.0;1056.0;2120.0 2 109.1009:[C](=[C])[C]([C])[C]C(=[C])[C];120.0645:[c]1[c]c([c]c([C])[c]1)O[C];155.0688:[c]([c][c]O[C])c([c])OC([C])=O 300.172544628 CNP0298492 C19H24O3 109.1009:[C8H12]+H+;120.0645:[C8H7O]+H+;155.0688:[C8H8O3+2H]+H+ UHFFFAOYSA QCFQEHNXVNMRPG 70.73268625276447 109.1009_793.7;120.0645_629.5;155.0688_561.1 3 6 975 975_CNP0298492 0.8249336041125859 0.5729094675452037 InChI=1S/C19H24O3/c1-18(2)15-11-12-19(3,22-18)16(13-15)21-17(20)10-9-14-7-5-4-6-8-14/h4-10,15-16H,11-13H2,1-3H3 1516.0;1684.0;1056.0 2 109.1009:[C]([C][C][C]([C])[C])[C][C];120.0645:[c]([c])c([c][c])[C]=[C][C]=O;155.0688:[C]1[C][C][C][C](C1([C])[O])O[C]=O 300.172544628 CNP0175775 C19H24O3 109.1009:[C8H14-H]+;120.0645:[C8H6O+H]+H+;155.0688:[C8H11O3]+ UHFFFAOYSA DYIIHPYIPBWANQ 67.74043758492384 109.1009_793.7;120.0645_629.5;155.0688_561.1 3 6 975 975_CNP0175775 0.8080035198814148 0.5669341332414375 InChI=1S/C14H24N2O5/c1-6-9(4)11-12(17)21-14(10(5)7-2,16(19)15-11)13(18)20-8-3/h9-10,19H,6-8H2,1-5H3 1256.0 2 225.1133:[C]([C])[C]([C])[C](C(=O)O[C][C])N(N=[C][C][C])[O] 300.168521868 CNP0109774 C14H24N2O5 225.1133:[C11H19N2O3-2H]+ UHFFFAOYSA BRMWWPSDPHSCIF 67.03391799782801 225.1133_684.2 1 6 975 975_CNP0109774 0.7784605090035757 0.559561056909461 InChI=1S/C19H24O3/c1-11-15-12(20)9-19-7-6-17(2,10-19)5-4-14(19)18(15,3)8-13(21)16(11)22/h6-8,12,14,20-21H,4-5,9-10H2,1-3H3 1392.0;1256.0;1492.0 2 109.1009:[C]([C][C])C([C])([C]=[C])[C];120.0645:C1([C])=[C][C]([C])[C]=[C]C1=O;155.0688:C([C])(=[C][C]([C])[O])C(C(=[C])[O])=O 300.172544628 CNP0110802 C19H24O3 109.1009:[C8H12]+H+;120.0645:[C8H5O+2H]+H+;155.0688:[C8H9O3+H]+H+ UHFFFAOYSA IGKWUYLCIMTVNA 66.1621303151856 109.1009_793.7;120.0645_629.5;155.0688_561.1 3 6 975 975_CNP0110802 0.7978499185203408 0.5576909899048893 InChI=1S/C19H24O3/c1-4-5-6-7-15-14-10-11-19(3)17(22-19)9-8-13(2)16(14)12-21-18(15)20/h5,7,14,16-17H,1-2,6,8-12H2,3H3 1392.0;1404.0;1404.0 2 109.1009:[C][C]C(=[C])[C][C][C][C];120.0645:C(=[C])=[C][C][C]=C([C])[C]=O;155.0688:[C]([C]C(=[C])[C][C]O[C]=O)[C][O] 300.172544628 CNP0225781 C19H24O3 109.1009:[C8H12]+H+;120.0645:[C8H7O]+H+;155.0688:[C8H10O3]+H+ UHFFFAOYSA DNLGLROXRPVTKW 65.94101482595201 109.1009_793.7;120.0645_629.5;155.0688_561.1 3 6 975 975_CNP0225781 0.8479915687013782 0.5257682857384717 InChI=1S/C19H24O3/c1-15(2)5-4-6-16(3)13-14-22-19(21)12-9-17-7-10-18(20)11-8-17/h5,7-13,20H,4,6,14H2,1-3H3 696.0;348.0 2 109.1009:[C]([C][C]C([C])=[C])=[C][C];120.0645:[c]1[c]c([c][c]c1[O])[C]=[C] 300.172544628 CNP0309641 C19H24O3 109.1009:[C8H12]+H+;120.0645:[C8H7O]+H+ UHFFFAOYSA YFASDGOQOINOOM 62.16649533966584 109.1009_793.7;120.0645_629.5 2 6 975 975_CNP0309641 0.7671541766242381 0.5237126866070182 InChI=1S/C19H24O3/c1-4-5-6-7-8-9-16-17(13-20)19(22)15(12-18(16)21)11-10-14(2)3/h4-7,10,12-13,21-22H,8-9,11H2,1-3H3 1324.0;1672.0;1772.0 2 109.1009:[C]([C])=[C][C]=[C][C][C][c];120.0645:[C](=[C])[C]=[C][C][C][c][c][O];155.0688:[C]([C])c(c([C]=O)[c][O])c([c])[O] 300.172544628 CNP0122349 C19H24O3 109.1009:[C8H11+H]+H+;120.0645:[C8H9O-H]+;155.0688:[C8H8O3+2H]+H+ UHFFFAOYSA ZNSOEVHEUKFQSM 61.9234426541159 109.1009_793.7;120.0645_629.5;155.0688_561.1 3 6 975 975_CNP0122349 0.7628350193203345 0.5125967045269342 InChI=1S/C19H24O3/c1-18(2)14-10-11-19(18,3)16(12-14)22-17(21)9-6-13-4-7-15(20)8-5-13/h4-9,14,16,20H,10-12H2,1-3H3 796.0;348.0 2 109.1009:[C]1[C][C]C([C])([C])[C]1[C];120.0645:[c]1[c]c([c][c]c1[O])[C]=[C] 300.172544628 CNP0172068 C19H24O3 109.1009:[C8H14-H]+;120.0645:[C8H7O]+H+ UHFFFAOYSA QDCGSCBAIQIGDY 60.609096264419264 109.1009_793.7;120.0645_629.5 2 6 975 975_CNP0172068 0.7740609334269141 0.5087296361046754 InChI=1S/C19H24O3/c1-3-4-5-6-9-12-15-19(21)16-13-10-7-8-11-14-17-22-18(2)20/h3,11-12,14-15,19,21H,1,4-6,9,16-17H2,2H3 348.0;796.0 2 109.1009:[C](=[C])[C][C][C][C][C]=[C];120.0645:[C]#CC#C[C][C]([C]=[C])[O] 300.172544628 CNP0202792 C19H24O3 109.1009:[C8H13]+;120.0645:[C8H6O+H]+H+ UHFFFAOYSA PXUIARWAXXDGPS 60.151856644663845 109.1009_793.7;120.0645_629.5 2 6 975 975_CNP0202792 0.741863109400178 0.5038001454214445 InChI=1S/C19H24O3/c1-11-9-19(21-10-11)14-8-12(2)16-13(15(14)17(20)22-19)6-5-7-18(16,3)4/h8,11H,5-7,9-10H2,1-4H3 1224.0;2032.0;2020.0 2 109.1009:[C]1[C][C]C([C])([C])[c][c]1;120.0645:[C]1([C])[C][C](c([c])[c])O[C]1;155.0688:[C]1([C])[C]C([c][c])(O[C]1)O[C]=O 300.172544628 CNP0237993 C19H24O3 109.1009:[C8H12]+H+;120.0645:[C8H9O-H]+;155.0688:[C8H9O3+H]+H+ UHFFFAOYSA ZOIFYOGQGNHQEI 59.568996917482735 109.1009_793.7;120.0645_629.5;155.0688_561.1 3 6 975 975_CNP0237993 0.7680081623524044 0.4976747044035748 InChI=1S/C19H24O3/c20-17(12-11-15-7-3-1-4-8-15)13-18(21)14-19(22)16-9-5-2-6-10-16/h1-10,17-22H,11-14H2 448.0;1672.0 2 120.0645:[c]1[c][c][c]c([c]1)[C]([C])[O];155.0688:[c]([c])[c][C]([C][C]([C][C][O])[O])[O] 300.172544628 CNP0293495 C19H24O3 120.0645:[C8H9O-H]+;155.0688:[C8H12O3-H]+ UHFFFAOYSA SHAZKLZWCSSUKD 58.84472881151294 120.0645_629.5;155.0688_561.1 2 6 975 975_CNP0293495 0.7549386174459283 0.4927050757073701 InChI=1S/C15H20N6O/c1-12-14(18-17-13-6-5-7-16-10-13)15(22)21(19-12)11-20-8-3-2-4-9-20/h5-7,10,17H,2-4,8-9,11H2,1H3 696.0;1115.0 2 120.0645:[c]1[c][c]n[c]c1[N]N=[C];155.0688:C=1([C])C(C(N([C][N])N1)=O)=N[N] 300.16985925999995 CNP0250603 C15H20N6O 120.0645:[C6H5N3]+H+;155.0688:[C5H6N5O+2H]+H+ UHFFFAOYSA IGCSKYLEXXRXQU 58.2571231921505 120.0645_629.5;155.0688_561.1 2 6 975 975_CNP0250603 0.7296739166249759 0.4883930859493858 InChI=1S/C19H24O3/c1-18(2)14-10-11-19(3,12-14)17(18)22-16(21)9-6-13-4-7-15(20)8-5-13/h4-9,14,17,20H,10-12H2,1-3H3 1044.0;348.0 2 109.1009:[C]1[C][C]([C][C]1[C])[C][C];120.0645:[c]1[c]c([c][c]c1[O])[C]=[C] 300.172544628 CNP0187867 C19H24O3 109.1009:[C8H13]+;120.0645:[C8H7O]+H+ UHFFFAOYSA LJFZGZTWGSJZCU 57.74727636710303 109.1009_793.7;120.0645_629.5 2 6 975 975_CNP0187867 0.7616253849430995 0.4781421225958265 InChI=1S/C19H24O3/c1-5-6-7-13-11-16(20)21-18-12(2)17-14(10-15(13)18)8-9-19(3,4)22-17/h10-11H,5-9H2,1-4H3 2020.0;1772.0;2020.0 2 109.1009:[C]([C])[C][C]c([c])[c][c];120.0645:[C]1[C][c]c([c])OC1([C])[C];155.0688:c([C])([c]O[C]([C])[C])[c]oc=O 300.172544628 CNP0234926 C19H24O3 109.1009:[C8H11+H]+H+;120.0645:[C8H10O-2H]+;155.0688:[C8H9O3+H]+H+ UHFFFAOYSA UBEFPYAIMCOTOR 56.53520922111484 109.1009_793.7;120.0645_629.5;155.0688_561.1 3 6 975 975_CNP0234926 0.8265986695141689 0.4626608994074282 InChI=1S/C19H24O3/c1-5-15(2)11-13-17(19(3,4)21)22-18(20)14-12-16-9-7-6-8-10-16/h5-10,12,14,17,21H,1-2,11,13H2,3-4H3 1684.0;796.0 2 120.0645:[c]([c])c([c][c])[C]=[C][C]=O;155.0688:[C](=[C])C(=O)O[C]([C])C([C])([C])[O] 300.172544628 CNP0344348 C19H24O3 120.0645:[C8H6O+H]+H+;155.0688:[C8H12O3-H]+ UHFFFAOYSA IHGOKMQWGBMELK 54.70471960182918 120.0645_629.5;155.0688_561.1 2 6 975 975_CNP0344348 0.7429140010640432 0.4249924619485644 InChI=1S/C19H24O3/c1-15-8-11-17(12-9-15)19(2,21)14-22-18(20)13-10-16-6-4-3-5-7-16/h3-8,10,13,17,21H,9,11-12,14H2,1-2H3 1684.0;1044.0 2 120.0645:[c]([c])c([c][c])[C]=[C][C]=O;155.0688:[C](=[C])C(=O)O[C]C([C])([C][C])[O] 300.172544628 CNP0321156 C19H24O3 120.0645:[C8H6O+H]+H+;155.0688:[C8H11O3]+ UHFFFAOYSA PAYHVYKEFSEKKA 50.25082840059424 120.0645_629.5;155.0688_561.1 2 6 975 975_CNP0321156 0.7313241241704311 0.4243007196068446 InChI=1S/C19H24O3/c1-15(2)5-4-6-16(3)13-14-22-18-10-7-17(8-11-18)9-12-19(20)21/h5,7-13H,4,6,14H2,1-3H3,(H,20,21) 696.0;808.0 2 109.1009:[C]([C][C]C([C])=[C])=[C][C];120.0645:[c]1[c]c([c][c]c1[O])[C]=[C] 300.172544628 CNP0132319 C19H24O3 109.1009:[C8H12]+H+;120.0645:[C8H6O+H]+H+ UHFFFAOYSA YVUIEZRRBFTENR 50.16903724234214 109.1009_793.7;120.0645_629.5 2 6 975 975_CNP0132319 0.7202700531732673 0.4234861896478306 InChI=1S/C19H24O3/c1-4-6-7-8-9-10-11-14-18(21)15-12-13-16-19(5-2)22-17(3)20/h4-5,11,14,18-19,21H,1-2,6-10H2,3H3 712.0;796.0 2 109.1009:[C](=[C])[C][C][C][C][C][C];120.0645:[C]([C])=[C][C](C#CC#[C])[O] 300.172544628 CNP0287521 C19H24O3 109.1009:[C8H14-H]+;120.0645:[C8H6O+H]+H+ UHFFFAOYSA XLZZUDXEHSVXOR 50.07272775720471 109.1009_793.7;120.0645_629.5 2 6 975 975_CNP0287521 0.6971490888277405 0.4234861896478306 InChI=1S/C19H24O3/c1-3-4-5-6-7-9-12-15-19(21)16-13-10-8-11-14-17-22-18(2)20/h3,11-12,14-15,19,21H,1,4-7,9,17H2,2H3 712.0;796.0 2 109.1009:[C](=[C])[C][C][C][C][C][C];120.0645:C(#[C])C#C[C]([C]=[C][C])[O] 300.172544628 CNP0297761 C19H24O3 109.1009:[C8H14-H]+;120.0645:[C8H6O+H]+H+ UHFFFAOYSA WFUJLLBLXRMATA 50.07272775720471 109.1009_793.7;120.0645_629.5 2 6 975 975_CNP0297761 0.6991118750257111 0.4225067641946874 InChI=1S/C19H24O3/c1-3-15-19(22-18(2)21)16-13-11-9-7-5-4-6-8-10-12-14-17-20/h5,7,9,11-12,14,19-20H,3,13,15-17H2,1-2H3 808.0;712.0 2 109.1009:[C]([C])[C][C][C][C][C]=[C];120.0645:[C]C#CC#C[C]=[C][C][O] 300.172544628 CNP0234215 C19H24O3 109.1009:[C8H14-H]+;120.0645:[C8H6O+H]+H+ UHFFFAOYSA SFZVRHWQKJMBGD 49.95692113759688 109.1009_793.7;120.0645_629.5 2 6 975 975_CNP0234215 0.7105926918556206 0.4220119453019643 InChI=1S/C19H24O3/c1-4-6-7-8-9-10-11-15-19(22-17(3)20)16-13-12-14-18(21)5-2/h4-5,11,15,18-19,21H,1-2,6-10H2,3H3 712.0;808.0 2 109.1009:[C](=[C])[C][C][C][C][C][C];120.0645:[C](=[C])[C](C#CC#C[C])[O] 300.172544628 CNP0241155 C19H24O3 109.1009:[C8H14-H]+;120.0645:[C8H6O+H]+H+ UHFFFAOYSA MMRIWXRWXAPEDX 49.898414078074936 109.1009_793.7;120.0645_629.5 2 6 975 975_CNP0241155 0.6998940879737263 0.4182999919332617 InChI=1S/C19H24O3/c20-17(10-7-16-8-13-19(22)14-9-16)4-2-1-3-15-5-11-18(21)12-6-15/h5-6,8-9,11-14,17,20-22H,1-4,7,10H2 1672.0;448.0 2 109.1009:[C]([C][C]c([c])[c][c])[C];120.0645:[C]([C])c1[c][c]c([c][c]1)[O] 300.172544628 CNP0260993 C19H24O3 109.1009:[C8H11+H]+H+;120.0645:[C8H9O-H]+ UHFFFAOYSA UYJAYWZGEZOHRU 49.45951515994717 109.1009_793.7;120.0645_629.5 2 6 975 975_CNP0260993 0.7336025058170158 0.4146934600228886 InChI=1S/C19H24O3/c1-13(2)7-8-17-12-16(9-10-18(17)21-6)15(5)22-19(20)11-14(3)4/h7-12,15H,1H2,2-6H3 960.0;1672.0 2 120.0645:[c]1[c][c][c]c([C])c1O[C];155.0688:[c]([c][c][C]([C])O[C]=O)[c]O[C] 300.172544628 CNP0296557 C19H24O3 120.0645:[C8H7O]+H+;155.0688:[C8H9O3+H]+H+ UHFFFAOYSA PRWUBGUSQIBSRO 49.03308120552245 120.0645_629.5;155.0688_561.1 2 6 975 975_CNP0296557 0.7154385419559733 0.414393583765413 InChI=1S/C19H24O3/c1-14(2)5-4-6-15(3)7-10-17-13-16(8-11-18(17)20)9-12-19(21)22/h5,7-9,11-13,20H,4,6,10H2,1-3H3,(H,21,22) 696.0;896.0 2 109.1009:[C]([C][C]C([C])=[C])=[C][C];120.0645:[c]1[c]c([C]=[C])[c][c]c1[O] 300.172544628 CNP0120962 C19H24O3 109.1009:[C8H12]+H+;120.0645:[C8H5O+2H]+H+ UHFFFAOYSA WRYBGDJPGIBASV 48.99762403461939 109.1009_793.7;120.0645_629.5 2 6 975 975_CNP0120962 0.7112667074094393 0.4135705595902913 InChI=1S/C19H24O3/c1-3-18(2)19(21)22-17-15-13-11-9-7-5-4-6-8-10-12-14-16-20/h3,6,8-9,11,13,15-16H,4,10,12,14,17H2,1-2H3 896.0;708.0 2 109.1009:C([C][C]=[C][C][C][C])#[C];120.0645:C([C])#C[C]=[C][C]=[C][C][O] 300.172544628 CNP0156282 C19H24O3 109.1009:[C8H10+2H]+H+;120.0645:[C8H8O]+ UHFFFAOYSA ZRECHGNXQJXVQF 48.90031019897168 109.1009_793.7;120.0645_629.5 2 6 975 975_CNP0156282 0.7001895796171554 0.4111861522403797 InChI=1S/C19H24O3/c1-4-6-7-8-11-14-18-19(22-18)15-12-9-10-13-17(5-2)21-16(3)20/h4-5,17-19H,1-2,6-8,11,14-15H2,3H3 808.0;796.0 2 109.1009:[C](=[C])[C][C][C][C][C][C];120.0645:C(C#C[C][C]1[C]([C])O1)#[C] 300.172544628 CNP0142582 C19H24O3 109.1009:[C8H14-H]+;120.0645:[C8H6O+H]+H+ UHFFFAOYSA WGUFHMCIXUZUAL 48.61837944653395 109.1009_793.7;120.0645_629.5 2 6 975 975_CNP0142582 0.699981848192721 0.3998047720530818 InChI=1S/C19H24O3/c1-3-15-19(21)16-13-11-9-7-5-4-6-8-10-12-14-17-22-18(2)20/h5,7,9,11,13,16,19,21H,3,12,14-15,17H2,1-2H3 808.0;896.0 2 109.1009:[C]([C])[C][C][C]=[C][C]=[C];120.0645:[C](=[C])[C]=[C][C]=[C][C]([C])[O] 300.172544628 CNP0245036 C19H24O3 109.1009:[C8H11+H]+H+;120.0645:[C8H10O-2H]+ UHFFFAOYSA OHFODISPAOYBLZ 47.27265255968142 109.1009_793.7;120.0645_629.5 2 6 975 975_CNP0245036 0.6884826976879883 0.3944805791996362 InChI=1S/C19H24O3/c1-3-4-5-12-15-19(21)16-13-10-8-6-7-9-11-14-17-22-18(2)20/h3,11,13-14,16,19,21H,1,4-5,10,12,15,17H2,2H3 972.0;796.0 2 109.1009:[C](=[C])[C][C][C][C][C][C];120.0645:C(C#C[C][C]=[C][C][O])#[C] 300.172544628 CNP0309424 C19H24O3 109.1009:[C8H12]+H+;120.0645:[C8H6O+H]+H+ UHFFFAOYSA ZTWKZIUIWNKUJP 46.64312350821664 109.1009_793.7;120.0645_629.5 2 6 975 975_CNP0309424 0.6898374660510996 0.3928046707385191 InChI=1S/C19H24O3/c1-10(2)16(20)15-14-11(3)9-22-18(14)17(21)13-8-6-7-12(4)19(13,15)5/h8-10,12,15H,6-7H2,1-5H3 696.0;1144.0 2 109.1009:[C]1[C][C]=[C][C]([C])[C]1[C];120.0645:[C]1[C][C]=C([C]=O)[C]([C])[C]1 300.172544628 CNP0423542 C19H24O3 109.1009:[C8H12]+H+;120.0645:[C8H9O-H]+ UHFFFAOYSA PYPZEDQQBAVKFJ 46.44496519710548 109.1009_793.7;120.0645_629.5 2 6 975 975_CNP0423542 0.7140647398436987 0.3890762300887168 InChI=1S/C19H24O3/c1-3-15-19(21)16-13-11-9-7-5-4-6-8-10-12-14-17-22-18(2)20/h5,7,9,11-12,14,19,21H,3,13,15-17H2,1-2H3 708.0;1172.0 2 109.1009:[C]([C])[C][C][C][C][C]=[C];120.0645:[C]C#CC#C[C]=[C][C][O] 300.172544628 CNP0289176 C19H24O3 109.1009:[C8H13]+;120.0645:[C8H5O+2H]+H+ UHFFFAOYSA ZFJUNJXFNHXLTD 46.00411683373453 109.1009_793.7;120.0645_629.5 2 6 975 975_CNP0289176 0.6876505049803382 0.3883997641636251 InChI=1S/C19H24O3/c1-12(20)13-5-7-15-14(11-13)6-8-16-18(15,2)9-4-10-19(16,3)17(21)22/h5,7,11,16H,4,6,8-10H2,1-3H3,(H,21,22) 1044.0;796.0 2 109.1009:[C]1[C][C][C]([C])[C][C]1[C];120.0645:[c]1[c]c([c][c][c]1)C([C])=O 300.172544628 CNP0351001 C19H24O3 109.1009:[C8H12]+H+;120.0645:[C8H6O+H]+H+ UHFFFAOYSA VUSNLFYUMKLEAV 45.92413194890909 109.1009_793.7;120.0645_629.5 2 6 975 975_CNP0351001 0.7130442471579523 0.3795860889287966 InChI=1S/C19H24O3/c1-11-7-13-12(9-18(11)22-4)8-14-15(10-17(13)21)19(2,3)6-5-16(14)20/h7-9,15-16,20H,5-6,10H2,1-4H3 1392.0;696.0 2 109.1009:[C]([C])C([C])([C])[C][C]=[C];120.0645:c1([C])[c][c][c][c]c1O[C] 300.172544628 CNP0163221 C19H24O3 109.1009:[C8H12]+H+;120.0645:[C8H8O]+ UHFFFAOYSA UBBRYIQJGCMDGN 44.882008802128354 109.1009_793.7;120.0645_629.5 2 6 975 975_CNP0163221 0.7179546334123869 0.3795860889287966 InChI=1S/C19H24O3/c1-19-8-7-14-13-6-4-12(22-2)9-11(13)3-5-15(14)16(19)10-17(20)18(19)21/h4,6,9,14-16,18,21H,3,5,7-8,10H2,1-2H3 1392.0;696.0 2 109.1009:[C]1[C][C][C]([C])[C][C]1[C];120.0645:[c]1[c]c([c]c([C])[c]1)O[C] 300.172544628 CNP0228430 C19H24O3 109.1009:[C8H12]+H+;120.0645:[C8H8O]+ UHFFFAOYSA HYTUXCLDWATLGA 44.882008802128354 109.1009_793.7;120.0645_629.5 2 6 975 975_CNP0228430 0.7332225972316414 0.3789599489980987 InChI=1S/C19H24O3/c1-11-8-12-13(9-15(11)21-4)17-19(22-17)7-5-6-18(2,3)16(19)10-14(12)20/h8-9,16-17H,5-7,10H2,1-4H3 1404.0;696.0 2 109.1009:[C]([C])[C][C]C([C])([C])[C];120.0645:c1([C])[c][c][c][c]c1O[C] 300.172544628 CNP0137503 C19H24O3 109.1009:[C8H13]+;120.0645:[C8H8O]+ UHFFFAOYSA UHKMNUDOCJNLBQ 44.80797442968796 109.1009_793.7;120.0645_629.5 2 6 975 975_CNP0137503 0.7255267942805571 0.3789599489980987 InChI=1S/C19H24O3/c1-5-6-16-15-9-7-12-11-13(21-4)8-10-14(12)17(15)22-18(20)19(16,2)3/h8,10-11,16H,5-7,9H2,1-4H3 1404.0;696.0 2 109.1009:[C]([C])[C][C]C([C][C])=[C];120.0645:[c]1[c]c([c]c([C])[c]1)O[C] 300.172544628 CNP0268111 C19H24O3 109.1009:[C8H12]+H+;120.0645:[C8H8O]+ UHFFFAOYSA FRIZANYPWBEYHQ 44.80797442968796 109.1009_793.7;120.0645_629.5 2 6 975 975_CNP0268111 0.7196342485136149 0.3771777719569123 InChI=1S/C19H24O3/c1-18-7-5-12(20)9-11(18)10-15(21)17-13-3-4-16(22)19(13,2)8-6-14(17)18/h5,7,9,13-15,17,21H,3-4,6,8,10H2,1-2H3 1439.0;696.0 2 109.1009:[C]1[C][C]C([C])([C][C])[C]1;120.0645:[C]1=[C]C([C]=C([C])[C]1[C])=O 300.172544628 CNP0188934 C19H24O3 109.1009:[C8H12]+H+;120.0645:[C8H8O]+ UHFFFAOYSA UFJSAIWDELKQEO 44.59725099175796 109.1009_793.7;120.0645_629.5 2 6 975 975_CNP0188934 0.7076697196680065 0.3769433870404603 InChI=1S/C19H24O3/c1-18(2)17-19(21)22-16-14-12-10-8-6-4-3-5-7-9-11-13-15-20/h4,6,8,10-11,13,18,20H,12,14-17H2,1-2H3 1397.0;712.0 2 109.1009:[C]([C])=[C][C]=[C][C][C][C];120.0645:[C]C#CC#C[C]=[C][C][O] 300.172544628 CNP0207492 C19H24O3 109.1009:[C8H10+2H]+H+;120.0645:[C8H6O+H]+H+ UHFFFAOYSA CNBBGYNWCSLFQW 44.56953747382328 109.1009_793.7;120.0645_629.5 2 6 975 975_CNP0207492 0.6808373102092291 0.370946810982557 InChI=1S/C19H24O3/c1-13(10-15-4-7-17(20)8-5-15)14(2)11-16-6-9-18(21)19(12-16)22-3/h4-9,12-14,20-21H,10-11H2,1-3H3 1572.0;696.0 2 109.1009:[c][c][c][C][C]([C])[C][C];120.0645:[c]1[c]c([c][c]c1[O])[C][C] 300.172544628 CNP0165233 C19H24O3 109.1009:[C8H12]+H+;120.0645:[C8H8O]+ UHFFFAOYSA JXMPPMXQQGPEPV 43.8605062757281 109.1009_793.7;120.0645_629.5 2 6 975 975_CNP0165233 0.7212713389213514 0.370946810982557 InChI=1S/C19H24O3/c1-13(10-15-4-7-17(20)8-5-15)14(2)11-16-6-9-18(21)12-19(16)22-3/h4-9,12-14,20-21H,10-11H2,1-3H3 1572.0;696.0 2 109.1009:[c][c][c][C][C]([C])[C][C];120.0645:[c]1[c]c([c][c]c1[O])[C][C] 300.172544628 CNP0243073 C19H24O3 109.1009:[C8H12]+H+;120.0645:[C8H8O]+ UHFFFAOYSA LZSBDAAZSUIPOM 43.8605062757281 109.1009_793.7;120.0645_629.5 2 6 975 975_CNP0243073 0.6980398585485138 0.3700766735975293 InChI=1S/C19H24O3/c1-17-8-5-13(20)11-12(17)3-4-15-14(17)6-9-18(2)16(21)7-10-19(15,18)22/h5,8,11,14-15,22H,3-4,6-7,9-10H2,1-2H3 1592.0;696.0 2 109.1009:[C][C]C(=[C])[C]([C])[C]=[C];120.0645:[C]1=[C]C([C]=C([C])[C]1[C])=O 300.172544628 CNP0036742 C19H24O3 109.1009:[C8H10+2H]+H+;120.0645:[C8H8O]+ UHFFFAOYSA JPSFSZXAYMJGAK 43.75762180521421 109.1009_793.7;120.0645_629.5 2 6 975 975_CNP0036742 0.696317672912304 0.3700766735975293 InChI=1S/C19H24O3/c1-18-9-7-13(20)11-12(18)3-4-14-15(18)8-10-19(2)16(14)5-6-17(21)22-19/h7,9,11,14-16H,3-6,8,10H2,1-2H3 1592.0;696.0 2 109.1009:[C][C]C(=[C])[C]([C])[C]=[C];120.0645:[C]1=[C]C([C]=C([C])[C]1[C])=O 300.172544628 CNP0287152 C19H24O3 109.1009:[C8H10+2H]+H+;120.0645:[C8H8O]+ UHFFFAOYSA BPEWUONYVDABNZ 43.75762180521421 109.1009_793.7;120.0645_629.5 2 6 975 975_CNP0287152 0.7239152083140813 0.3700766735975293 InChI=1S/C19H24O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h7-9,13-15,17,21H,3-6,10H2,1-2H3 1592.0;696.0 2 109.1009:[C][C]C(=[C])[C]([C])[C]=[C];120.0645:[C]1=[C]C([C]=C([C])[C]1[C])=O 300.172544628 CNP0289530 C19H24O3 109.1009:[C8H10+2H]+H+;120.0645:[C8H8O]+ UHFFFAOYSA ZHOLUHXKCIXGSR 43.75762180521421 109.1009_793.7;120.0645_629.5 2 6 975 975_CNP0289530 0.6992554867370895 0.3700766735975293 InChI=1S/C19H24O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(21)19(14,2)17(22)10-15(13)18/h7-9,13-15,17,22H,3-6,10H2,1-2H3 1592.0;696.0 2 109.1009:[C][C]C(=[C])[C]([C])[C]=[C];120.0645:[C]1=[C]C([C]=C([C])[C]1[C])=O 300.172544628 CNP0422813 C19H24O3 109.1009:[C8H10+2H]+H+;120.0645:[C8H8O]+ UHFFFAOYSA ZHWCPUFUYVTHSO 43.75762180521421 109.1009_793.7;120.0645_629.5 2 6 975 975_CNP0422813 0.6955440295390569 0.3672847870995381 InChI=1S/C19H24O3/c1-4-18-9-7-14-17(3)8-5-6-12(2)13(17)10-15(20)19(14,11-18)22-16(18)21/h4,13-14H,1-2,5-11H2,3H3 696.0;1592.0 2 109.1009:[C]1[C][C][C]([C])[C]C1=[C];120.0645:C(=[C])([C])[C]([C][C]=O)[C][C] 300.172544628 CNP0283364 C19H24O3 109.1009:[C8H12]+H+;120.0645:[C8H10O-2H]+ UHFFFAOYSA RDEOJUIEJXKMQT 43.42751098705699 109.1009_793.7;120.0645_629.5 2 6 975 975_CNP0283364 0.7133113940564556 0.3554294709494332 InChI=1S/C19H24O3/c1-4-18(2)7-8-19(3)12(11-18)5-6-14-15(17(21)22)9-13(20)10-16(14)19/h4,9-10,12,20H,1,5-8,11H2,2-3H3,(H,21,22) 1044.0;1144.0 2 109.1009:[C](=[C])C([C])([C])[C][C][C];120.0645:[C]([C])c1[c][c]c([c][c]1)[O] 300.172544628 CNP0202948 C19H24O3 109.1009:[C8H13]+;120.0645:[C8H6O+H]+H+ UHFFFAOYSA HINQPZSXRLXOFR 42.02574622454265 109.1009_793.7;120.0645_629.5 2 6 975 975_CNP0202948 0.6982278964699445 0.3472730736340288 InChI=1S/C19H24O3/c1-10(2)14-16(20)12-7-8-13-11(6-5-9-19(13,3)4)15(12)18(22)17(14)21/h7-8,10-11,13,21H,5-6,9H2,1-4H3 796.0;1756.0 2 109.1009:[C]1[C][C]C([C])([C])[C][C]1;120.0645:[C](=[C][C][C]=O)[C][C]([C])[C] 300.172544628 CNP0213102 C19H24O3 109.1009:[C8H14-H]+;120.0645:[C8H9O-H]+ UHFFFAOYSA ARIHKTILOHXDDH 41.06133918545249 109.1009_793.7;120.0645_629.5 2 6 975 975_CNP0213102 0.7040704411794801 0.3439266060474056 InChI=1S/C18H24N2S/c1-2-6-14(7-3-1)12-20-11-10-15(13-20)18-19-16-8-4-5-9-17(16)21-18/h4-5,8-9,14-15H,1-3,6-7,10-13H2 2082.0;1882.0 2 120.0645:[C]1[C][C]([C]N1[C][C])[c][n];155.0688:[C]1[C][C]([C]N1[C][C][C])[c]s 300.166019768 CNP0010625 C18H24N2S 120.0645:[C7H10N2-2H]+;155.0688:[C8H12NS]+H+ UHFFFAOYSA XGCVISTXVBMJAA 40.66565506514471 120.0645_629.5;155.0688_561.1 2 6 975 975_CNP0010625 0.6537444855552776 0.3407073201372507 InChI=1S/C19H24O3/c1-11(20)12-5-6-14-13(9-12)10-15-16-18(14,2)7-4-8-19(16,3)17(21)22-15/h9-10,14-16H,4-8H2,1-3H3 1392.0;1044.0 2 109.1009:[C]1[C][C][C]([C])[C][C]1[C];120.0645:[C]1[C]C(=[C]C(=[C])[C]1)[C]=O 300.172544628 CNP0272270 C19H24O3 109.1009:[C8H13]+;120.0645:[C8H7O]+H+ UHFFFAOYSA LRYKWHACOCKPKB 40.28500882238095 109.1009_793.7;120.0645_629.5 2 6 975 975_CNP0272270 0.7506541514888623 0.3329143342259098 InChI=1S/C19H24O3/c1-17-10-16-19(22-16)14(13(17)5-6-15(17)21)4-3-11-9-12(20)7-8-18(11,19)2/h9,13-14,16H,3-8,10H2,1-2H3 1392.0;1144.0 2 109.1009:[C][C]C(=[C])[C]([C])[C][C];120.0645:[C][C]C1=[C]C([C][C][C]1)=O 300.172544628 CNP0049985 C19H24O3 109.1009:[C8H12]+H+;120.0645:[C8H9O-H]+ UHFFFAOYSA RDZRMCWJXAYYAO 39.36357130802232 109.1009_793.7;120.0645_629.5 2 6 975 975_CNP0049985 0.7162046402781433 0.3329143342259098 InChI=1S/C19H24O3/c1-12(4-3-9-20)18-17(22)11-16-15-6-5-14(21)10-13(15)7-8-19(16,18)2/h3-4,9,13,15-16H,5-8,10-11H2,1-2H3 1392.0;1144.0 2 109.1009:[C]1[C][C][C]([C])[C][C]1[C];120.0645:[C]([C])=C1C([C][C][C]1[C])=O 300.172544628 CNP0079623 C19H24O3 109.1009:[C8H12]+H+;120.0645:[C8H9O-H]+ UHFFFAOYSA VOQNECNRNGXENR 39.36357130802232 109.1009_793.7;120.0645_629.5 2 6 975 975_CNP0079623 0.656114996293874 0.3329143342259098 InChI=1S/C19H24O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h9,13-14,17H,3-8,10H2,1-2H3 1392.0;1144.0 2 109.1009:[C][C]C(=[C])[C]([C])[C][C];120.0645:[C][C]C1=[C]C([C][C][C]1)=O 300.172544628 CNP0260120 C19H24O3 109.1009:[C8H12]+H+;120.0645:[C8H9O-H]+ UHFFFAOYSA RZRPTBIGEANTGU 39.36357130802232 109.1009_793.7;120.0645_629.5 2 6 975 975_CNP0260120 0.6547373815898042 0.3329143342259098 InChI=1S/C19H24O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h7-8,11,13-14,17H,3-6,9-10H2,1-2H3 1392.0;1144.0 2 109.1009:[C][C][C]([C])[C]([C])[C]=[C];120.0645:[C][C][C]1[C]C([C]=[C][C]1)=O 300.172544628 CNP0340562 C19H24O3 109.1009:[C8H12]+H+;120.0645:[C8H9O-H]+ UHFFFAOYSA NYLSQMMWVJMFFO 39.36357130802232 109.1009_793.7;120.0645_629.5 2 6 975 975_CNP0340562 0.6532574314406313 0.3325559111460353 InChI=1S/C14H24N2O5/c1-14(2,3)4-11(18)16-8-5-20-13-9(6-21-12(8)13)19-7-10(15)17/h8-9,12-13H,4-7H2,1-3H3,(H2,15,17)(H,16,18) 708.0 2 155.0688:[C]1([C]O[C]2[C][C]O[C]12)N=[C][O] 300.168521868 CNP0047285 C14H24N2O5 155.0688:[C7H9NO3]+ UHFFFAOYSA SONQJYNSBDWLIL 39.32119159945288 155.0688_561.1 1 6 975 975_CNP0047285 0.6619827009377137 0.3325559111460353 InChI=1S/C14H24N2O5/c1-3-8(4-2)14(18)16-9-5-20-13-10(6-21-12(9)13)19-7-11(15)17/h8-10,12-13H,3-7H2,1-2H3,(H2,15,17)(H,16,18) 708.0 2 155.0688:[C]1([C]O[C]2[C][C]O[C]12)N=[C][O] 300.168521868 CNP0065356 C14H24N2O5 155.0688:[C7H9NO3]+ UHFFFAOYSA DSKJFOSPRWFOJI 39.32119159945288 155.0688_561.1 1 6 975 975_CNP0065356 0.6619827009377137 0.3323458325682812 InChI=1S/C19H24O3/c1-11-8-14-13(9-12(11)17(21)22)15(20)10-16-18(2,3)6-5-7-19(14,16)4/h8-9,16H,5-7,10H2,1-4H3,(H,21,22) 1044.0;1539.0 2 109.1009:[C]1[C][C][C]([C])[C][C]1[C];120.0645:c1([C])[c][c][c][c]c1[C][O] 300.172544628 CNP0285797 C19H24O3 109.1009:[C8H13]+;120.0645:[C8H6O+H]+H+ UHFFFAOYSA GIJYIDPOODRNAM 39.2963520469748 109.1009_793.7;120.0645_629.5 2 6 975 975_CNP0285797 0.67679059166969 0.3323458325682812 InChI=1S/C19H24O3/c1-11(20)12-8-13-14(9-15(12)21)19(4)7-5-6-18(2,3)17(19)10-16(13)22/h8-9,17,21H,5-7,10H2,1-4H3 1044.0;1539.0 2 109.1009:[C]1[C][C][C]([C])[C][C]1[C];120.0645:[C]([C])c1[c][c][c][c]c1[O] 300.172544628 CNP0434919 C19H24O3 109.1009:[C8H13]+;120.0645:[C8H6O+H]+H+ UHFFFAOYSA VHHSSGMDZBRFPZ 39.2963520469748 109.1009_793.7;120.0645_629.5 2 6 975 975_CNP0434919 0.6886844996597785 0.3320464287848428 InChI=1S/C19H24O3/c1-19-10-9-12-11-5-7-16(20)18(22-2)14(11)4-3-13(12)15(19)6-8-17(19)21/h5,7,12-13,15,20H,3-4,6,8-10H2,1-2H3 1392.0;1156.0 2 109.1009:[C]1[C][C][C]([C])[C][C]1[C];120.0645:[c]1[c][c]c([C])c([c]1)O[C] 300.172544628 CNP0227724 C19H24O3 109.1009:[C8H12]+H+;120.0645:[C8H6O+H]+H+ UHFFFAOYSA PUEXVLNGOBYUEW 39.26095074109029 109.1009_793.7;120.0645_629.5 2 6 975 975_CNP0227724 0.7016475269655849 0.3320464287848428 InChI=1S/C19H24O3/c1-19-8-7-12-13(15(19)5-6-18(19)21)4-3-11-9-17(22-2)16(20)10-14(11)12/h9-10,12-13,15,20H,3-8H2,1-2H3 1392.0;1156.0 2 109.1009:[C]1[C][C][C]([C])[C][C]1[C];120.0645:c1([C])[c]c([c][c][c]1)O[C] 300.172544628 CNP0275981 C19H24O3 109.1009:[C8H12]+H+;120.0645:[C8H6O+H]+H+ UHFFFAOYSA YBCPNMOFBUWYTP 39.26095074109029 109.1009_793.7;120.0645_629.5 2 6 975 975_CNP0275981 0.707631266274705 0.3320464287848428 InChI=1S/C19H24O3/c1-19-8-7-12-13(15(19)5-6-18(19)21)4-3-11-9-16(20)17(22-2)10-14(11)12/h9-10,12-13,15,20H,3-8H2,1-2H3 1392.0;1156.0 2 109.1009:[C]1[C][C][C]([C])[C][C]1[C];120.0645:c1([C])[c][c]c([c][c]1)O[C] 300.172544628 CNP0402404 C19H24O3 109.1009:[C8H12]+H+;120.0645:[C8H6O+H]+H+ UHFFFAOYSA WHEUWNKSCXYKBU 39.26095074109029 109.1009_793.7;120.0645_629.5 2 6 975 975_CNP0402404 0.707631266274705 0.3311979048059834 InChI=1S/C19H24O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(21)19(14,2)17(22)10-15(13)18/h3-4,9,13-15,17,22H,5-8,10H2,1-2H3 1592.0;1044.0 2 109.1009:[C]=[C]C(=[C])[C]([C])[C][C];120.0645:[C]=[C]C1=[C]C([C][C][C]1)=O 300.172544628 CNP0155367 C19H24O3 109.1009:[C8H10+2H]+H+;120.0645:[C8H7O]+H+ UHFFFAOYSA JDBXHXOAXIPCIC 39.160621825466805 109.1009_793.7;120.0645_629.5 2 6 975 975_CNP0155367 0.6812561292464683 0.3311979048059834 InChI=1S/C19H24O3/c1-18-9-7-13(20)11-12(18)3-4-14-15(18)8-10-19(2)16(14)5-6-17(21)22-19/h3-4,11,14-16H,5-10H2,1-2H3 1592.0;1044.0 2 109.1009:[C]=[C]C(=[C])[C]([C])[C][C];120.0645:[C]=[C]C1=[C]C([C][C][C]1)=O 300.172544628 CNP0237146 C19H24O3 109.1009:[C8H10+2H]+H+;120.0645:[C8H7O]+H+ UHFFFAOYSA WBVXIQWOMMQAAX 39.160621825466805 109.1009_793.7;120.0645_629.5 2 6 975 975_CNP0237146 0.7218199671406531 0.3311979048059834 InChI=1S/C19H24O3/c1-17-8-5-13(20)11-12(17)3-4-15-14(17)6-9-18(2)16(21)7-10-19(15,18)22/h3-4,11,14-15,22H,5-10H2,1-2H3 1592.0;1044.0 2 109.1009:[C]=[C]C(=[C])[C]([C])[C][C];120.0645:[C]=[C]C1=[C]C([C][C][C]1)=O 300.172544628 CNP0365252 C19H24O3 109.1009:[C8H10+2H]+H+;120.0645:[C8H7O]+H+ UHFFFAOYSA PTBDXTFUXPCGIP 39.160621825466805 109.1009_793.7;120.0645_629.5 2 6 975 975_CNP0365252 0.689965790372671 0.3305060172540256 InChI=1S/C19H24O3/c1-18-8-7-16-14(15(18)4-5-17(18)22)3-2-12-10-13(21)6-9-19(12,16)11-20/h10-11,14-16H,2-9H2,1H3 1439.0;1144.0 2 109.1009:[C]1[C][C]C([C])([C][C])[C]1;120.0645:[C][C]C1=[C]C([C][C][C]1)=O 300.172544628 CNP0211058 C19H24O3 109.1009:[C8H12]+H+;120.0645:[C8H9O-H]+ UHFFFAOYSA XRCFMDPVHKVRDJ 39.07881349765193 109.1009_793.7;120.0645_629.5 2 6 975 975_CNP0211058 0.6524174911414605 0.3296381118129585 InChI=1S/C19H24O3/c1-18-7-5-11(20)9-15(18)16(21)10-12-13-3-4-17(22)19(13,2)8-6-14(12)18/h5,7,9,12-14,16,21H,3-4,6,8,10H2,1-2H3 1439.0;1156.0 2 109.1009:[C]1[C][C]C([C])([C][C])[C]1;120.0645:[C]1=[C]C([C]=C([C])[C]1[C])=O 300.172544628 CNP0179547 C19H24O3 109.1009:[C8H12]+H+;120.0645:[C8H6O+H]+H+ UHFFFAOYSA JCJRNURQXRSFJI 38.9761929307199 109.1009_793.7;120.0645_629.5 2 6 975 975_CNP0179547 0.6845118772420066 0.3296381118129585 InChI=1S/C19H24O3/c1-18-6-5-14-13(15(18)8-12(20)9-18)4-3-11-7-16(21)17(22)10-19(11,14)2/h7,10,13-15,22H,3-6,8-9H2,1-2H3 1439.0;1156.0 2 109.1009:[C]([C])C1([C])[C][C][C][C]1;120.0645:C1([C])=[C]C([C]=[C][C]1[C])=O 300.172544628 CNP0248838 C19H24O3 109.1009:[C8H12]+H+;120.0645:[C8H6O+H]+H+ UHFFFAOYSA SYSRWPPDCRIMSN 38.9761929307199 109.1009_793.7;120.0645_629.5 2 6 975 975_CNP0248838 0.671598318578881 0.3285181106667836 InChI=1S/C19H24O3/c1-11-13-6-7-18(2)14-10-22-9-12(14)4-5-16(18)19(13,3)8-15(20)17(11)21/h9-10,13,16,21H,4-8H2,1-3H3 1656.0;1044.0 2 109.1009:[C][C][C]([C][C])[C]([C])[C];120.0645:[C]1[C]c2[c]o[c]c2[C][C]1 300.172544628 CNP0214676 C19H24O3 109.1009:[C8H13]+;120.0645:[C8H7O]+H+ UHFFFAOYSA ADTIOZCGXFZGDH 38.84376473388351 109.1009_793.7;120.0645_629.5 2 6 975 975_CNP0214676 0.6932772566532696 0.3214219171484092 InChI=1S/C19H24O3/c1-10(2)12-9-11-5-6-13-16(15(11)18(22)17(12)21)14(20)7-8-19(13,3)4/h9-10,21-22H,5-8H2,1-4H3 1639.0;1144.0 2 109.1009:[C]1[C][C][C]=[C]C1([C])[C];120.0645:[C]1[C]C([C]=C([C])[C]1[C])=O 300.172544628 CNP0207987 C19H24O3 109.1009:[C8H10+2H]+H+;120.0645:[C8H9O-H]+ UHFFFAOYSA NPQAMUFQEFLLCY 38.00471549250567 109.1009_793.7;120.0645_629.5 2 6 975 975_CNP0207987 0.6818199083097839 0.318796041193473 InChI=1S/C19H24O3/c1-11(2)18(20)22-16-7-6-14-8-17-15(12(3)10-21-17)9-19(14,5)13(16)4/h6,10,13,16H,1,7-9H2,2-5H3 1156.0;1656.0 2 109.1009:[C]1[C]=[C][C]([C])[C]([C])[C]1;120.0645:[c]([C])[c]c([C][C]=[C])o[c] 300.172544628 CNP0256051 C19H24O3 109.1009:[C8H11+H]+H+;120.0645:[C8H7O]+H+ UHFFFAOYSA QQVRIMHAWJJLMU 37.69423365146842 109.1009_793.7;120.0645_629.5 2 6 975 975_CNP0256051 0.6980983496722045 0.3168293169010024 InChI=1S/C19H24O3/c1-10-11-4-7-19-9-17(2,15-16(19)22-15)6-5-13(19)18(11,3)8-12(20)14(10)21/h8,13,15-16,20H,4-7,9H2,1-3H3 1756.0;1144.0 2 109.1009:[C][C]C(=[C][C])[C]([C])[C];120.0645:[C]1[C][C][C]2[C][C]1[C]3[C]2O3 300.172544628 CNP0166143 C19H24O3 109.1009:[C8H11+H]+H+;120.0645:[C8H9O-H]+ UHFFFAOYSA AWRVRRYXPDHNKT 37.46168946826316 109.1009_793.7;120.0645_629.5 2 6 975 975_CNP0166143 0.688983462503698 0.3159614114599354 InChI=1S/C19H24O3/c1-12-13-3-6-19-8-7-18(10-19,11-20)5-4-15(19)17(13,2)9-14(21)16(12)22/h7-9,15,20-21H,3-6,10-11H2,1-2H3 1756.0;1156.0 2 109.1009:[C][C]C(=[C][C])[C]([C])[C];120.0645:C1([C])=[C][C]([C])[C]=[C]C1=O 300.172544628 CNP0226650 C19H24O3 109.1009:[C8H11+H]+H+;120.0645:[C8H6O+H]+H+ UHFFFAOYSA DFYJKIABSSJZRO 37.35906890133113 109.1009_793.7;120.0645_629.5 2 6 975 975_CNP0226650 0.6684283745571484 0.3120037712034028 InChI=1S/C19H24O3/c1-4-5-6-7-8-9-16-17(13-20)19(22)15(12-18(16)21)11-10-14(2)3/h6-10,12-13,21-22H,4-5,11H2,1-3H3 1324.0;1572.0 2 109.1009:[C]([C])[C][C]=[C][C]=[C][c];120.0645:[C]([C])=[C][C]=[C][c]c([c])[O] 300.172544628 CNP0167140 C19H24O3 109.1009:[C8H11+H]+H+;120.0645:[C8H8O]+ UHFFFAOYSA JXIPKNRBDKQMAN 36.89112012762707 109.1009_793.7;120.0645_629.5 2 6 975 975_CNP0167140 0.6501353821939735 0.3102313352163982 InChI=1S/C19H24O3/c1-12-9-16-17-14(11-22-16)3-4-15(20)18(17)19(12,2)7-5-13-6-8-21-10-13/h6,8,10-12,15,18,20H,3-5,7,9H2,1-2H3 1920.0;1156.0 2 109.1009:[C]([C][c])[C]([C])[C]([C])[C];120.0645:[C]1[C]c2[c]o[c]c2[C][C]1 300.172544628 CNP0365080 C19H24O3 109.1009:[C8H13]+;120.0645:[C8H6O+H]+H+ UHFFFAOYSA JEUMEIXMPGRZHR 36.681548465518894 109.1009_793.7;120.0645_629.5 2 6 975 975_CNP0365080 0.6555405234052918 0.3098306958447578 InChI=1S/C19H24O3/c1-11-7-12-13(8-14(20)17(11)21)19-6-4-5-18(2,3)16(19)9-15(12)22-10-19/h7-8,15-16H,4-6,9-10H2,1-3H3,(H,20,21) 1392.0;1539.0 2 109.1009:[C]([C])[C][C]C([C])([C])[C];120.0645:c1([C])[c][c][c][c]c([c]1)[O] 300.172544628 CNP0183594 C19H24O3 109.1009:[C8H13]+;120.0645:[C8H6O+H]+H+ UHFFFAOYSA QCERTNNJMAPQRG 36.63417713045446 109.1009_793.7;120.0645_629.5 2 6 975 975_CNP0183594 0.6865452982313732 0.3076387642714602 InChI=1S/C19H24O3/c1-4-5-6-7-8-9-16-17(13-20)19(22)15(12-18(16)21)11-10-14(2)3/h4-5,8-10,12-13,21-22H,6-7,11H2,1-3H3 1324.0;1672.0 2 109.1009:[C]([C])=[C][C][C][C]=[C][c];120.0645:[C](=[C])[C][C][C]=[C][c][c][O] 300.172544628 CNP0151542 C19H24O3 109.1009:[C8H11+H]+H+;120.0645:[C8H9O-H]+ UHFFFAOYSA YMWWYKZCNJAKQU 36.37500458689779 109.1009_793.7;120.0645_629.5 2 6 975 975_CNP0151542 0.6517887934408514 0.305170936921963 InChI=1S/C19H24O3/c1-10(2)13-15(20)11-9-12-18(3,4)7-6-8-19(12,5)14(11)17(22)16(13)21/h9-10,20H,6-8H2,1-5H3 1308.0;1756.0 2 109.1009:[C]1[C][C][C]([C])[C][C]1[C];120.0645:[C]([C])([C])[C]=C([C][C]=[C])[O] 300.172544628 CNP0086456 C19H24O3 109.1009:[C8H12]+H+;120.0645:[C8H9O-H]+ UHFFFAOYSA WMWMKDIHCOZLTG 36.08321030872801 109.1009_793.7;120.0645_629.5 2 6 975 975_CNP0086456 0.6695073793793167 0.305170936921963 InChI=1S/C19H24O3/c1-10(2)13-15(20)11-9-12-18(3,4)7-6-8-19(12,5)14(11)17(22)16(13)21/h9-10,21H,6-8H2,1-5H3 1308.0;1756.0 2 109.1009:[C]1[C][C][C]([C])[C][C]1[C];120.0645:[C]([C]=[C]C([C])([C])[C])[C]=O 300.172544628 CNP0286745 C19H24O3 109.1009:[C8H12]+H+;120.0645:[C8H9O-H]+ UHFFFAOYSA VWUGNBHOYLFPRZ 36.08321030872801 109.1009_793.7;120.0645_629.5 2 6 975 975_CNP0286745 0.6822759278719305 0.2977114502678113 InChI=1S/C14H24N2O5/c1-13(2,3)11(20)15-8(10(18)19)7-9(17)16-12(21)14(4,5)6/h8H,7H2,1-6H3,(H,15,20)(H,18,19)(H,16,17,21) 896.0 2 155.0688:[C]([C])(C(=O)[O])N=C([C]([C])[C])[O] 300.168521868 CNP0289386 C14H24N2O5 155.0688:[C7H11NO3-2H]+ UHFFFAOYSA AAPZCKKQRNKCKE 35.2012055265828 155.0688_561.1 1 6 975 975_CNP0289386 0.6235975409960163 0.2872564338234984 InChI=1S/C19H24O3/c1-13(2)5-7-15-11-17(20)12-16(8-6-14(3)4)18(15)9-10-19(21)22/h5-6,9-12,20H,7-8H2,1-4H3,(H,21,22) 1772.0;1672.0 2 109.1009:[C]([C]=C([C])[C])c([c])[c];120.0645:[C]([C]=[C][C])[c][c]c([c])[O] 300.172544628 CNP0238968 C19H24O3 109.1009:[C8H10+2H]+H+;120.0645:[C8H9O-H]+ UHFFFAOYSA QNSRZGLDNYHDKG 33.96501127772541 109.1009_793.7;120.0645_629.5 2 6 975 975_CNP0238968 0.6389465395345993 0.2872564338234984 InChI=1S/C19H24O3/c1-13(2)5-7-16-12-18(20)17(8-6-14(3)4)11-15(16)9-10-19(21)22/h5-6,9-12,20H,7-8H2,1-4H3,(H,21,22) 1772.0;1672.0 2 109.1009:[C]([C]=C([C])[C])c([c])[c];120.0645:[C]([C]=[C][C])c([c])c([c])[O] 300.172544628 CNP0276560 C19H24O3 109.1009:[C8H10+2H]+H+;120.0645:[C8H9O-H]+ UHFFFAOYSA FKXGYQIWTOHMAE 33.96501127772541 109.1009_793.7;120.0645_629.5 2 6 975 975_CNP0276560 0.6418880291154443 0.2832591703648858 InChI=1S/C19H24O3/c1-13(2)5-8-16-11-15(7-10-18(20)21)12-17(19(16)22)9-6-14(3)4/h5-7,10-12,22H,8-9H2,1-4H3,(H,20,21) 1772.0;1772.0 2 109.1009:[C]([C]=C([C])[C])[c][c][c];120.0645:[C]([C]=C([C])[C])[c]c([c])[O] 300.172544628 CNP0163789 C19H24O3 109.1009:[C8H10+2H]+H+;120.0645:[C8H10O-2H]+ UHFFFAOYSA KABCFARPAMSXCC 33.49237748274055 109.1009_793.7;120.0645_629.5 2 6 975 975_CNP0163789 0.638899683868161 0.2756203701523907 InChI=1S/C19H24O3/c20-17-10-6-16(7-11-17)9-13-19(22)14-18(21)12-8-15-4-2-1-3-5-15/h1-7,10-11,18-22H,8-9,12-14H2 448.0 2 120.0645:[c]1[c]c([c][c]c1[O])[C][C] 300.172544628 CNP0317783 C19H24O3 120.0645:[C8H9O-H]+ UHFFFAOYSA GIJBVGHAAVSQGB 32.58917078372156 120.0645_629.5 1 6 975 975_CNP0317783 0.6604524451593344 0.2691705285720321 InChI=1S/C19H24O3/c1-4-5-6-7-15-11-16-17(12-20)19(21)14(9-8-13(2)3)10-18(16)22-15/h8,10-12,21H,4-7,9H2,1-3H3 2579.0;1572.0 2 109.1009:[C]([C])[C][C][C][c][c][c];120.0645:[C]([C])[C]c1[c][c]c([c])o1 300.172544628 CNP0195151 C19H24O3 109.1009:[C8H12]+H+;120.0645:[C8H8O]+ UHFFFAOYSA RYJGNNLHJOBOTP 31.826545769198734 109.1009_793.7;120.0645_629.5 2 6 975 975_CNP0195151 0.654511692702096 0.2022338528819983 InChI=1S/C19H24O3/c1-10-4-6-18(3)12(8-10)5-7-19-14(18)9-13-15(16(19)22-19)11(2)17(20)21-13/h9-10,12,14,16H,4-8H2,1-3H3 796.0 2 109.1009:[C]1[C][C]([C])[C][C][C]1[C] 300.172544628 CNP0146467 C19H24O3 109.1009:[C8H14-H]+ UHFFFAOYSA XLXHGROHDWBKGZ 23.911997383130647 109.1009_793.7 1 6 975 975_CNP0146467 0.6448692602771035 0.2022338528819983 InChI=1S/C19H24O3/c1-4-6-7-8-9-10-11-15-19(22-17(3)20)16-13-12-14-18(21)5-2/h5,11,15,19H,2,4,6-10H2,1,3H3 796.0 2 109.1009:[C]([C])[C][C][C][C][C]=[C] 300.172544628 CNP0329317 C19H24O3 109.1009:[C8H14-H]+ UHFFFAOYSA HFSJXKPZIMSSBU 23.911997383130647 109.1009_793.7 1 6 975 975_CNP0329317 0.5873975685164927 0.1773992366449832 InChI=1S/C19H24O3/c1-12-5-4-9-19(3)15(13(2)11-16(20)17(12)19)7-6-14-8-10-22-18(14)21/h4-5,8,15-17,20H,1-2,6-7,9-11H2,3H3 1144.0 2 120.0645:[C]1=[C][C][C][C](C1=[C])[C][O] 300.172544628 CNP0087502 C19H24O3 120.0645:[C8H9O-H]+ UHFFFAOYSA FYKPJEAJLMQUNZ 20.97556873872825 120.0645_629.5 1 6 975 975_CNP0087502 0.6452249945375802 0.1461390976025888 InChI=1S/C17H21N3O2/c1-15-7-19-9-16(2,13(15)21)10-20(8-15)17(19)11-5-3-4-6-12(11)18-14(17)22/h3-6,13,21H,7-10H2,1-2H3,(H,18,22)/p+1 1728.0 2 120.0645:[c]1[c][c]c([c][c]1)[C][C][O] 300.17065336409 CNP0110845 C17H22N3O2+ 120.0645:[C8H5O+2H]+H+ UHFFFAOYSA LQVISEVAOZSCMX 17.27939051571734 120.0645_629.5 1 6 975 975_CNP0110845 0.5542975785557127 0.1240710946372302 InChI=1S/C19H24O3/c1-19(2,20)11-10-16-17(21-3)12-15(13-18(16)22-4)14-8-6-5-7-9-14/h5-9,12-13,20H,10-11H2,1-4H3 2448.0 2 120.0645:[c]([c])c([c])-[c][c][c]O[C] 300.172544628 CNP0140871 C19H24O3 120.0645:[C8H7O]+H+ UHFFFAOYSA QVLFFJKDQGHKMW 14.6700843998591 120.0645_629.5 1 6 975 975_CNP0140871 0.5812932077832954 1.0 InChI=1S/C16H24O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-16-14-17/h2,17H,1,3-9,14-16H2 696.0;448.0;1297.0;708.0;837.0;696.0;696.0;696.0;696.0;348.0;908.0;348.0;348.0 2 43.0183:O([C])[C];57.0689:[C](=[C])[C][C];71.049:[C]([C])O[C][C];79.0229:C(#[C])C#C[C][O];87.0438:[C]([C])O[C][C][O];91.0561:[C]([C])[C]C#CC#[C];95.0854:[C]([C])[C][C][C]C#[C];105.0327:C([C])#CC#C[C]O[C];105.0707:[C]([C])[C][C]C#CC#[C];137.0598:C([C])#CC#C[C]O[C][C][O];137.0945:[C]([C])[C][C]C#CC#C[C][O];193.1221:[C]([C])[C][C][C]C#CC#C[C]O[C][C][O];194.1256:[C]([C])[C][C][C]C#CC#C[C]O[C][C][O] 248.177630008 CNP0319009 C16H24O2 43.0183:[C2H3O]+;57.0689:[C4H7+H]+H+;71.049:[C4H5O+H]+H+;79.0229:[C5H2O]+H+;87.0438:[C4H7O2]+;91.0561:[C7H6]+H+;95.0854:[C7H10]+H+;105.0327:[C7H5O]+;105.0707:[C8H8]+H+;137.0598:[C8H9O2]+;137.0945:[C9H10O+2H]+H+;193.1221:[C12H17O2]+;194.1256:[C12H17O2]+H+ UHFFFAOYSA BGMHTWAIDRNJIY 258.6928459866733 43.0183_22.3;57.0689_39.1;71.049_22.3;79.0229_18.2;87.0438_30.4;91.0561_20.4;95.0854_27.7;105.0327_27.2;105.0707_21.3;137.0598_99.9;137.0945_20.0;193.1221_999.0;194.1256_95.4 13 23 989 989_CNP0319009 0.6474215781969651 0.955688183228246 InChI=1S/C16H24O2/c1-12(2)5-6-13-7-8-15(17)14(11-13)9-10-16(3,4)18/h5,7-8,11,17-18H,6,9-10H2,1-4H3 796.0;448.0;796.0;1672.0;1672.0;1224.0;796.0;1572.0;1772.0;896.0;1324.0;348.0;348.0 2 43.0183:[C]([C])[O];57.0689:C([C])([C])=[C];71.049:[C]([C])[C]([C])[O];79.0229:[c]([c][c][c])[c][O];91.0561:[C]([C]=[C][C])[c][c][c];95.0854:[C]([C]=C([C])[C])[c][c];105.0327:[c]1[c]c([C])[c][c]c1[O];105.0707:[C]([C]=[C][C])c([c][c])[c];137.0598:[C]([C]c([c])c([c])[O])[C]([C])[O];137.0945:[c]1[c]c([C])[c]c([C][C])c1[O];169.123:[c]([c])c(c([C][C]C([C])([C])[O])[c])[O];193.1221:[c]1[c]c([C])[c]c([C][C]C([C])([C])[O])c1[O];194.1256:[c]1[c]c([C])[c]c([C][C]C([C])([C])[O])c1[O] 248.177630008 CNP0297177 C16H24O2 43.0183:[C2H4O-H]+;57.0689:[C4H7+H]+H+;71.049:[C4H8O-H]+;79.0229:[C5H4O-H]+;91.0561:[C7H8-H]+;95.0854:[C7H10]+H+;105.0327:[C7H6O-H]+;105.0707:[C8H9]+;137.0598:[C8H11O2-2H]+;137.0945:[C9H10O+2H]+H+;169.123:[C10H15O2+H]+H+;193.1221:[C12H17O2]+;194.1256:[C12H17O2]+H+ UHFFFAOYSA PHHVRUIBGWRBDD 247.22969599514823 43.0183_22.3;57.0689_39.1;71.049_22.3;79.0229_18.2;91.0561_20.4;95.0854_27.7;105.0327_27.2;105.0707_21.3;137.0598_99.9;137.0945_20.0;169.123_23.6;193.1221_999.0;194.1256_95.4 13 23 989 989_CNP0297177 0.6459546426682539 0.948574124048984 InChI=1S/C16H24O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-3,5-6,8-9,12-13H,4,7,10-11,14-15H2,1H3,(H,17,18) 448.0;808.0;448.0;348.0;1172.0;348.0;908.0;612.0;1160.0;348.0;796.0;808.0 2 43.0183:[C]([C])=O;57.0689:[C]([C])=[C][C];71.049:[C]([C])[C][C]=O;79.0229:[C](=[C])[C][C][C]=O;87.0438:[C]([C])[C]C(=O)[O];91.0561:[C](=[C])[C][C]=[C][C][C];95.0854:[C]([C])=[C][C][C]=[C][C];105.0707:[C](=[C])[C][C]=[C][C][C]=[C];137.0945:[C](=[C])[C][C][C]=[C][C][C][C]=O;169.123:[C]([C])=[C][C][C][C]=[C][C][C]C(=O)[O];193.1221:[C](=[C])[C][C]=[C][C][C][C]=[C][C][C]C(=O)[O];194.1256:[C](=[C])[C][C]=[C][C][C][C]=[C][C][C]C(=O)[O] 248.177630008 CNP0242405 C16H24O2 43.0183:[C2HO+H]+H+;57.0689:[C4H7+H]+H+;71.049:[C4H4O+2H]+H+;79.0229:[C5H5O-2H]+;87.0438:[C4H6O2]+H+;91.0561:[C7H9-2H]+;95.0854:[C7H11]+;105.0707:[C8H10-H]+;137.0945:[C9H11O+H]+H+;169.123:[C10H15O2+H]+H+;193.1221:[C12H17O2]+;194.1256:[C12H17O2]+H+ UHFFFAOYSA PWDGZOJXLJLQTE 245.38933977954736 43.0183_22.3;57.0689_39.1;71.049_22.3;79.0229_18.2;87.0438_30.4;91.0561_20.4;95.0854_27.7;105.0707_21.3;137.0945_20.0;169.123_23.6;193.1221_999.0;194.1256_95.4 12 23 989 989_CNP0242405 0.7321374537397588 0.94221123375288 InChI=1S/C16H24O2/c1-12(2)7-9-16(10-8-13(3)4)11-14(17)5-6-15(16)18/h5-8,14,17H,9-11H2,1-4H3 796.0;1144.0;448.0;348.0;696.0;348.0;1156.0;1044.0;796.0;1044.0 2 43.0183:[C]([C])[O];57.0689:C([C])([C])=[C];71.049:[C]=[C][C]([C])[O];79.0229:[C](=[C][C][C])[C]=O;95.0854:[C]([C]=C([C])[C])[C][C];137.0598:[C]1=[C][C]([C]C([C])([C])C1=O)[O];137.0945:[C]([C]=C([C])[C])C([C])([C])[C]=O;169.123:[C]([C]=C([C])[C])C([C])([C][C][O])[C]=O;193.1221:[C]1=[C][C]([C]C([C])([C][C]=C([C])[C])C1=O)[O];194.1256:[C]1=[C][C]([C]C([C])([C][C]=C([C])[C])C1=O)[O] 248.177630008 CNP0223152 C16H24O2 43.0183:[C2H4O-H]+;57.0689:[C4H7+H]+H+;71.049:[C4H6O]+H+;79.0229:[C5H4O-H]+;95.0854:[C7H11]+;137.0598:[C8H10O2-H]+;137.0945:[C9H13O]+;169.123:[C10H15O2+H]+H+;193.1221:[C12H17O2]+;194.1256:[C12H17O2]+H+ UHFFFAOYSA DHMJQJOXFBGZRW 243.7433055801472 43.0183_22.3;57.0689_39.1;71.049_22.3;79.0229_18.2;95.0854_27.7;137.0598_99.9;137.0945_20.0;169.123_23.6;193.1221_999.0;194.1256_95.4 10 23 989 989_CNP0223152 0.8953685971133719 0.9013668783913812 InChI=1S/C16H24O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h3-4,6-7,9-10,12-13H,2,5,8,11,14-15H2,1H3,(H,17,18) 808.0;448.0;348.0;1172.0;348.0;908.0;612.0;896.0;348.0;796.0;808.0 2 43.0183:[C]([C])=O;57.0689:[C]([C])[C]=[C];71.049:[C]([C])[C][C]=O;79.0229:[C](=[C])[C][C][C]=O;87.0438:[C]([C])[C]C(=O)[O];91.0561:[C](=[C])[C][C]=[C][C][C];95.0854:[C]([C])[C]=[C][C][C]=[C];105.0707:[C](=[C])[C][C]=[C][C][C]=[C];137.0945:[C]([C])=[C][C][C]=[C][C][C][C]=O;193.1221:[C]([C])=[C][C][C]=[C][C][C]=[C][C][C]C(=O)[O];194.1256:[C]([C])=[C][C][C]=[C][C][C]=[C][C][C]C(=O)[O] 248.177630008 CNP0250252 C16H24O2 43.0183:[C2HO+H]+H+;57.0689:[C4H7+H]+H+;71.049:[C4H4O+2H]+H+;79.0229:[C5H5O-2H]+;87.0438:[C4H6O2]+H+;91.0561:[C7H9-2H]+;95.0854:[C7H11]+;105.0707:[C8H10-H]+;137.0945:[C9H11O+H]+H+;193.1221:[C12H17O2]+;194.1256:[C12H17O2]+H+ UHFFFAOYSA IVTCJQZAGWTMBZ 233.1771630491901 43.0183_22.3;57.0689_39.1;71.049_22.3;79.0229_18.2;87.0438_30.4;91.0561_20.4;95.0854_27.7;105.0707_21.3;137.0945_20.0;193.1221_999.0;194.1256_95.4 11 23 989 989_CNP0250252 0.699944062936507 0.8308328323372822 InChI=1S/C16H24O2/c1-2-3-5-10-15-11-12-16(18-15)17-13-14-8-6-4-7-9-14/h4,6-9,15-16H,2-3,5,10-13H2,1H3 1056.0;348.0;708.0;1784.0;708.0;360.0;1256.0;2132.0;708.0;2032.0;1572.0;448.0;1244.0 2 43.0183:[C]([C])[O];57.0689:[C]([C])[C][C];71.049:[C]1[C][C]O[C]1;79.0229:[c]([c])c([c])[C][O];87.0438:[C]1[C][C]O[C]1[O];91.0561:[c]1[c][c][c]c([c]1)[C];95.0854:[C]([C])[C][C][C][C][C];105.0327:[c]([c])c([c][c])[C]O[C];137.0598:[c]1[c][c][c]c([c]1)[C]O[C][O];137.0945:[c]([c])c([c][c])[C]O[C][C][C];169.123:[C]([C])[C][C][C]1[C][C][C](O[C][c])O1;193.1221:[c]1[c][c][c]c([c]1)[C]O[C]2[C][C][C]([C])O2;194.1256:[C]([C])[C][C]O[C]O[C]c1[c][c][c][c][c]1 248.177630008 CNP0420452 C16H24O2 43.0183:[C2H3O]+;57.0689:[C4H9]+;71.049:[C4H6O]+H+;79.0229:[C5H5O-2H]+;87.0438:[C4H6O2]+H+;91.0561:[C7H7]+;95.0854:[C7H13-2H]+;105.0327:[C7H7O-2H]+;137.0598:[C8H8O2]+H+;137.0945:[C9H11O+H]+H+;169.123:[C10H16O2]+H+;193.1221:[C12H15O2+H]+H+;194.1256:[C12H15O2+2H]+H+ UHFFFAOYSA YJAPUDMCOBMJRE 214.93050993650013 43.0183_22.3;57.0689_39.1;71.049_22.3;79.0229_18.2;87.0438_30.4;91.0561_20.4;95.0854_27.7;105.0327_27.2;137.0598_99.9;137.0945_20.0;169.123_23.6;193.1221_999.0;194.1256_95.4 13 23 989 989_CNP0420452 0.5905522431937953 0.8233405139979509 InChI=1S/C16H24O2/c1-2-3-4-5-6-10-13-18-16(17)14-15-11-8-7-9-12-15/h7-9,11-12H,2-6,10,13-14H2,1H3 1572.0;708.0;348.0;448.0;808.0;1572.0;1684.0;696.0;348.0;1684.0;1203.0;460.0 2 43.0183:[C]([C])=O;57.0689:[C]([C])[C][C];71.049:[C]([C])[C][C][O];79.0229:[c]([c])[c][C][C]=O;87.0438:[C]([C])[C]O[C]=O;91.0561:[c]1[c][c][c]c([c]1)[C];105.0327:[c]([c])c([c][c])[C][C]=O;105.0707:[c]1[c][c][c]c([c]1)[C][C];137.0598:[c]1[c][c][c]c([c]1)[C]C(=O)[O];169.123:[C]([C])[C][C][C][C][C]OC([C][c])=O;193.1221:[C]([C])[C][C]OC([C]c1[c][c][c][c][c]1)=O;194.1256:[C]([C])[C][C][C][C][C]OC([C][c][c][c])=O 248.177630008 CNP0076352 C16H24O2 43.0183:[C2H2O]+H+;57.0689:[C4H9]+;71.049:[C4H8O-H]+;79.0229:[C5H4O-H]+;87.0438:[C4H6O2]+H+;91.0561:[C7H7]+;105.0327:[C7H6O-H]+;105.0707:[C8H7+H]+H+;137.0598:[C8H7O2+H]+H+;169.123:[C10H16O2]+H+;193.1221:[C12H15O2+H]+H+;194.1256:[C12H18O2]+ UHFFFAOYSA VGYPAVUJUMQTGE 212.9923007822604 43.0183_22.3;57.0689_39.1;71.049_22.3;79.0229_18.2;87.0438_30.4;91.0561_20.4;105.0327_27.2;105.0707_21.3;137.0598_99.9;169.123_23.6;193.1221_999.0;194.1256_95.4 12 23 989 989_CNP0076352 0.6016075402592393 0.8177923934897815 InChI=1S/C16H24O2/c1-2-3-4-5-6-7-11-14-18-16(17)15-12-9-8-10-13-15/h8-10,12-13H,2-7,11,14H2,1H3 1572.0;808.0;348.0;448.0;808.0;1572.0;1584.0;696.0;1203.0;360.0;448.0 2 43.0183:[C]([C])[O];57.0689:[C]([C])[C][C];71.049:[C]([C])[C][C][O];79.0229:[c]([c])c([c])[C]=O;87.0438:[C]([C])[C]O[C]=O;91.0561:[c]1[c][c][c]c([c]1)[C];105.0327:[c]1[c][c][c]c([c]1)[C]=O;137.0598:[c]1[c][c][c]c([c]1)C(=O)O[C];169.123:[C]([C])[C][C][C][C][C][C]OC([c])=O;193.1221:[C]([C])[C][C][C]OC(c1[c][c][c][c][c]1)=O;194.1256:[C]([C])[C][C][C][C][C][C]OC([c][c][c])=O 248.177630008 CNP0285305 C16H24O2 43.0183:[C2H4O-H]+;57.0689:[C4H9]+;71.049:[C4H8O-H]+;79.0229:[C5H3O]+;87.0438:[C4H6O2]+H+;91.0561:[C7H5+H]+H+;105.0327:[C7H5O]+;137.0598:[C8H7O2+H]+H+;169.123:[C10H16O2]+H+;193.1221:[C12H15O2+H]+H+;194.1256:[C12H18O2]+ UHFFFAOYSA VUHMHACHBVTPMF 211.55704169812495 43.0183_22.3;57.0689_39.1;71.049_22.3;79.0229_18.2;87.0438_30.4;91.0561_20.4;105.0327_27.2;137.0598_99.9;169.123_23.6;193.1221_999.0;194.1256_95.4 11 23 989 989_CNP0285305 0.6012234957349466 0.8018184219183793 InChI=1S/C16H24O2/c1-3-4-5-6-7-8-9-10-14-11-15(17)13(2)16(18)12-14/h5-6,11-12,17-18H,3-4,7-10H2,1-2H3 1224.0;612.0;1324.0;1684.0;1324.0;796.0;708.0;1772.0;348.0;1572.0;1772.0;612.0;712.0 2 43.0183:[c]([c])[O];57.0689:[C]([C])[C][C];71.049:[c]([C])c([c])[O];79.0229:c([C])([c][c])[c][O];87.0438:c([C])([c][O])[c][O];95.0854:[C]([C])[C]=[C][C][C][C];105.0327:c1([C])[c][c][c][c]c1[O];105.0707:[C](=[C])[C][C][C][C][c][c];137.0598:c1([C])c([c]c([C])[c]c1[O])[O];137.0945:[C](=[C])[C][C][C][C][c][c][c][O];169.123:[C]([C])[C][C][c][c]c(c([C])[c][O])[O];193.1221:[C]([C])[C][C][C]c1[c]c(c([C])c([c]1)[O])[O];194.1256:[C]([C])[C][C][C]c1[c]c(c([C])c([c]1)[O])[O] 248.177630008 CNP0081575 C16H24O2 43.0183:[C2H2O]+H+;57.0689:[C4H8]+H+;71.049:[C4H5O+H]+H+;79.0229:[C5H4O-H]+;87.0438:[C4H5O2+H]+H+;95.0854:[C7H12-H]+;105.0327:[C7H5O]+;105.0707:[C8H11-2H]+;137.0598:[C8H9O2]+;137.0945:[C9H12O]+H+;169.123:[C10H14O2+2H]+H+;193.1221:[C12H16O2]+H+;194.1256:[C12H16O2+H]+H+ UHFFFAOYSA HQWPRNPELYVAOC 207.42468953060876 43.0183_22.3;57.0689_39.1;71.049_22.3;79.0229_18.2;87.0438_30.4;95.0854_27.7;105.0327_27.2;105.0707_21.3;137.0598_99.9;137.0945_20.0;169.123_23.6;193.1221_999.0;194.1256_95.4 13 23 989 989_CNP0081575 0.6166315978928232 0.8015355079217464 InChI=1S/C16H24O2/c1-4-5-7-12-15(17)18-16(2,3)13-14-10-8-6-9-11-14/h6,8-11H,4-5,7,12-13H2,1-3H3 1572.0;708.0;348.0;448.0;708.0;1572.0;696.0;348.0;1584.0;1784.0;1672.0;908.0 2 43.0183:[C]([C])=O;57.0689:[C]([C])[C][C];71.049:[C]([C])[C][C]=O;87.0438:[C]([C])([C])O[C]=O;91.0561:[c]1[c][c][c]c([c]1)[C];95.0854:[c]([c])[c][C][C]([C])[C];105.0707:[c]([c])c([c])[C][C]([C])[C];137.0598:[c]([c])[c][C]C([C])([C])O[C]=O;137.0945:[c]1[c][c][c]c([c]1)[C][C]([C])[O];169.123:[C]([C])[C][C]C(=O)OC([C])([C])[C][c];193.1221:[c]1[c][c][c]c([c]1)[C]C([C])([C])OC([C])=O;194.1256:[C]([C])[C][C]C(=O)OC([C])([C])[C][c][c][c] 248.177630008 CNP0003290 C16H24O2 43.0183:[C2H2O]+H+;57.0689:[C4H9]+;71.049:[C4H6O]+H+;87.0438:[C4H6O2]+H+;91.0561:[C7H7]+;95.0854:[C7H10]+H+;105.0707:[C8H11-2H]+;137.0598:[C8H10O2-H]+;137.0945:[C9H10O+2H]+H+;169.123:[C10H16O2]+H+;193.1221:[C12H15O2+H]+H+;194.1256:[C12H18O2]+ UHFFFAOYSA IRKDZQZMTAKZKQ 207.3515017036503 43.0183_22.3;57.0689_39.1;71.049_22.3;87.0438_30.4;91.0561_20.4;95.0854_27.7;105.0707_21.3;137.0598_99.9;137.0945_20.0;169.123_23.6;193.1221_999.0;194.1256_95.4 12 23 989 989_CNP0003290 0.597145190370705 0.7959426360391365 InChI=1S/C16H24O2/c1-4-5-7-12-15(16(17-2)18-3)13-14-10-8-6-9-11-14/h6,8-11,13,16H,4-5,7,12H2,1-3H3 1572.0;708.0;348.0;448.0;1572.0;960.0;612.0;796.0;896.0;1672.0;908.0 2 43.0183:O([C])[C];57.0689:[C]([C])[C][C];87.0438:[C]([C])(O[C])O[C];91.0561:[c]1[c][c][c]c([c]1)[C];95.0854:[C]([C])[C][C][C][C]=[C];105.0707:[c]1[c][c][c]c([c]1)[C]=[C];137.0598:[c]([c])[c][C]=[C][C](O[C])O[C];137.0945:[C]([C])[C][C][C]C(=[C])[C]O[C];169.123:[C]([C])[C][C]C(=[C][c])[C](O[C])O[C];193.1221:[c]1[c][c][c]c([c]1)[C]=C([C])[C](O[C])O[C];194.1256:[C]([C])[C][C]C(=[C][c][c][c])[C](O[C])O[C] 248.177630008 CNP0220792 C16H24O2 43.0183:[C2H3O]+;57.0689:[C4H9]+;87.0438:[C4H7O2]+;91.0561:[C7H6]+H+;95.0854:[C7H12-H]+;105.0707:[C8H6+2H]+H+;137.0598:[C8H10O2-H]+;137.0945:[C9H15O-2H]+;169.123:[C10H16O2]+H+;193.1221:[C12H15O2+H]+H+;194.1256:[C12H18O2]+ UHFFFAOYSA QCHZKUPVENJLAW 205.90466575909912 43.0183_22.3;57.0689_39.1;87.0438_30.4;91.0561_20.4;95.0854_27.7;105.0707_21.3;137.0598_99.9;137.0945_20.0;169.123_23.6;193.1221_999.0;194.1256_95.4 11 23 989 989_CNP0220792 0.5854731205080989 0.7956583025324401 InChI=1S/C16H24O2/c1-11-7-13(8-12(9-17)14(11)18)16(5,6)10-15(2,3)4/h7-9,18H,10H2,1-6H3 1324.0;348.0;448.0;1324.0;1572.0;1572.0;1572.0;796.0;1772.0;448.0;1572.0 2 43.0183:[c][C]=O;57.0689:[C]([C])([C])[C];71.049:c([C])([c])[c][O];79.0229:[c]([c][c][c])[C]=O;95.0854:c([c])([c])C([C])([C])[C];105.0327:c1([C])[c][c][c][c]c1[O];105.0707:[c]([C])[c]c([c])[C]([C])[C];137.0598:c1([C])[c][c][c]c([C]=O)c1[O];137.0945:c([C])([c]c([c])[C]([C])[C])[c][O];193.1221:c1([C])[c]c([c]c([C]=O)c1[O])C([C])([C])[C];194.1256:c([c][c]C([C])([C])[C][C]([C])[C])([C]=O)[c][O] 248.177630008 CNP0275752 C16H24O2 43.0183:[C2HO+H]+H+;57.0689:[C4H9]+;71.049:[C4H5O+H]+H+;79.0229:[C5H3O]+;95.0854:[C7H10]+H+;105.0327:[C7H6O-H]+;105.0707:[C8H11-2H]+;137.0598:[C8H7O2+H]+H+;137.0945:[C9H12O]+H+;193.1221:[C12H15O2+H]+H+;194.1256:[C12H17O2]+H+ UHFFFAOYSA JBZHTLIXHYUGNU 205.83111071504248 43.0183_22.3;57.0689_39.1;71.049_22.3;79.0229_18.2;95.0854_27.7;105.0327_27.2;105.0707_21.3;137.0598_99.9;137.0945_20.0;193.1221_999.0;194.1256_95.4 11 23 989 989_CNP0275752 0.5947987600943149 0.791921927508878 InChI=1S/C16H24O2/c1-2-3-4-5-9-12-16(17)18-14-13-15-10-7-6-8-11-15/h6-8,10-11H,2-5,9,12-14H2,1H3 1572.0;708.0;348.0;448.0;708.0;1572.0;696.0;348.0;1784.0;360.0;1572.0 2 43.0183:[C]([C])=O;57.0689:[C]([C])[C][C];71.049:[C]([C])[C][C]=O;87.0438:[C]([C])C(=O)O[C];91.0561:[c]1[c][c][c]c([c]1)[C];95.0854:[c]([c])c([c][c])[C][C];105.0707:[c]1[c][c][c]c([c]1)[C][C];137.0598:[c]([c])c([c][c])[C][C]O[C]=O;169.123:[C]([C])[C][C][C][C]C(=O)O[C][C][c];193.1221:[c]1[c][c][c]c([c]1)[C][C]OC([C][C][C])=O;194.1256:[C]([C])[C][C][C][C]C(=O)O[C][C][c][c][c] 248.177630008 CNP0237481 C16H24O2 43.0183:[C2H2O]+H+;57.0689:[C4H9]+;71.049:[C4H6O]+H+;87.0438:[C4H6O2]+H+;91.0561:[C7H7]+;95.0854:[C7H8+2H]+H+;105.0707:[C8H9]+;137.0598:[C8H8O2]+H+;169.123:[C10H16O2]+H+;193.1221:[C12H15O2+H]+H+;194.1256:[C12H18O2]+ UHFFFAOYSA ASETYIALRXDVDF 204.86453722652365 43.0183_22.3;57.0689_39.1;71.049_22.3;87.0438_30.4;91.0561_20.4;95.0854_27.7;105.0707_21.3;137.0598_99.9;169.123_23.6;193.1221_999.0;194.1256_95.4 11 23 989 989_CNP0237481 0.6014657226305277 0.7662219154337606 InChI=1S/C16H24O2/c1-4-16(3)9-13-11(2)6-5-7-12(10-17)15(18)8-14(13)16/h7,13-14,17H,2,4-6,8-10H2,1,3H3 696.0;696.0;696.0;1144.0;1060.0;1156.0;796.0;1244.0;1244.0;796.0;796.0;1492.0;696.0;696.0 2 43.0183:[C]([C])=O;57.0689:[C]([C])[C][C];71.049:[C]([C])=[C][C][O];79.0229:[C]([C])=[C]C([C])=O;87.0438:[C]([C][O])C([C])=O;91.0561:[C]([C][C]=[C][C])[C]=[C];95.0854:[C]([C])C1([C])[C][C][C]1;105.0327:[C]([C][C]=[C][C]=O)[C]=[C];105.0707:[C](=[C])[C]1[C]C([C])([C])[C]1;137.0598:[C]([C][C]=C([C][O])[C]=O)[C]=[C];137.0945:[C]([C])C1([C])[C][C][C]1[C][C]=O;169.123:[C]([C])[C]([C])[C][C]C(C(=[C])[C][O])=O;193.1221:[C]1[C][C]=C([C][O])C([C][C][C]([C])C1=[C])=O;194.1256:[C]([C])C1([C])[C][C][C]1[C]C(C(=[C])[C][O])=O 248.177630008 CNP0074941 C16H24O2 43.0183:[C2H2O]+H+;57.0689:[C4H8]+H+;71.049:[C4H6O]+H+;79.0229:[C5H4O-H]+;87.0438:[C4H5O2+H]+H+;91.0561:[C7H8-H]+;95.0854:[C7H12-H]+;105.0327:[C7H7O-2H]+;105.0707:[C8H11-2H]+;137.0598:[C8H10O2-H]+;137.0945:[C9H14O-H]+;169.123:[C10H15O2+H]+H+;193.1221:[C12H16O2]+H+;194.1256:[C12H18O2]+ UHFFFAOYSA KWCWLVHJYZEJAQ 198.2161279609197 43.0183_22.3;57.0689_39.1;71.049_22.3;79.0229_18.2;87.0438_30.4;91.0561_20.4;95.0854_27.7;105.0327_27.2;105.0707_21.3;137.0598_99.9;137.0945_20.0;169.123_23.6;193.1221_999.0;194.1256_95.4 14 23 989 989_CNP0074941 1.0 0.7615066239761414 InChI=1S/C16H24O2/c1-10(2)12-7-6-11(3)13-8-15(17)16(4,18-5)9-14(12)13/h6,8,10,12,14H,7,9H2,1-5H3 1044.0;696.0;796.0;1492.0;696.0;1408.0;1044.0;1156.0;1044.0;796.0;1392.0;1392.0;696.0;696.0 2 43.0183:O([C])[C];57.0689:[C]([C])([C])[C];71.049:[C]([C])([C])O[C];79.0229:[C](=[C][C]=O)[C][C];87.0438:[C]([C])([C]=O)O[C];91.0561:[C]1[C]=C([C])[C][C][C]1;95.0854:[C]([C]=[C][C])[C][C][C];105.0327:[C]1=[C]C([C]([C])[C][C]1)=O;105.0707:[C]1[C]=C([C])C(=[C])[C][C]1;137.0598:[C]1=[C]C(C([C])([C][C]1)O[C])=O;137.0945:[C]([C])([C])[C]([C])[C][C]=[C][C]=O;169.123:[C]([C])([C])[C][C][C]C([C])([C]=O)O[C];193.1221:[C][C]=C([C])C1=[C]C(C([C])([C][C]1)O[C])=O;194.1256:[C]([C])([C])[C][C]1[C]C([C])(C([C]=[C]1)=O)O[C] 248.177630008 CNP0139868 C16H24O2 43.0183:[C2H3O]+;57.0689:[C4H8]+H+;71.049:[C4H8O-H]+;79.0229:[C5H4O-H]+;87.0438:[C4H6O2]+H+;91.0561:[C7H8-H]+;95.0854:[C7H11]+;105.0327:[C7H6O-H]+;105.0707:[C8H9]+;137.0598:[C8H10O2-H]+;137.0945:[C9H12O]+H+;169.123:[C10H17O2]+;193.1221:[C12H16O2]+H+;194.1256:[C12H18O2]+ UHFFFAOYSA WNVGXIGDSODCRK 196.99631579409152 43.0183_22.3;57.0689_39.1;71.049_22.3;79.0229_18.2;87.0438_30.4;91.0561_20.4;95.0854_27.7;105.0327_27.2;105.0707_21.3;137.0598_99.9;137.0945_20.0;169.123_23.6;193.1221_999.0;194.1256_95.4 14 23 989 989_CNP0139868 0.7816130224782 0.7597568883189583 InChI=1S/C16H24O2/c1-2-3-4-5-6-7-15(17)11-8-14-9-12-16(18)13-10-14/h6-7,9-10,12-13,15,17-18H,2-5,8,11H2,1H3 796.0;348.0;448.0;696.0;1572.0;1672.0;808.0;1772.0;908.0;1672.0;1572.0 2 43.0183:[C]([C])[O];57.0689:[C]([C])[C][C];71.049:[C]([C])=[C][C][O];79.0229:[c]([c][c])c([c])[O];91.0561:[c]1[c]c([C])[c][c][c]1;95.0854:[C][C]c([c][c])[c][c];105.0707:[C][C]c1[c][c][c][c][c]1;137.0598:[C]([C][c][c][c]c([c])[O])[C][O];137.0945:[C]([C])[C]=[C][C]([C][C][c][c])[O];193.1221:[C]([C])=[C][C]([C][C]c1[c][c]c([c][c]1)[O])[O];194.1256:[C]([C])[C][C]=[C][C]([C][C][c][c][c][c][O])[O] 248.177630008 CNP0427555 C16H24O2 43.0183:[C2H4O-H]+;57.0689:[C4H9]+;71.049:[C4H6O]+H+;79.0229:[C5H4O-H]+;91.0561:[C7H5+H]+H+;95.0854:[C7H8+2H]+H+;105.0707:[C8H6+2H]+H+;137.0598:[C8H10O2-H]+;137.0945:[C9H13O]+;193.1221:[C12H15O2+H]+H+;194.1256:[C12H17O2]+H+ UHFFFAOYSA BMFICLSZCZRTBY 196.54367169721044 43.0183_22.3;57.0689_39.1;71.049_22.3;79.0229_18.2;91.0561_20.4;95.0854_27.7;105.0707_21.3;137.0598_99.9;137.0945_20.0;193.1221_999.0;194.1256_95.4 11 23 989 989_CNP0427555 0.6038411585146493 0.7561563014701189 InChI=1S/C16H24O2/c1-11-6-5-7-12(10-18-4)15(17)8-14-13(11)9-16(14,2)3/h7,13-14H,1,5-6,8-10H2,2-4H3 696.0;696.0;696.0;1156.0;1060.0;1156.0;796.0;1244.0;1244.0;1056.0;1044.0;1492.0;696.0;696.0 2 43.0183:[C]([C])=O;57.0689:[C]([C])([C])[C];71.049:[C](=[C])[C]O[C];79.0229:[C]([C])=C([C])[C]=O;87.0438:[C]([C]O[C])[C]=O;91.0561:[C]([C][C]=[C][C])[C]=[C];95.0854:[C]1[C]C([C])([C])[C]1[C];105.0327:[C]([C][C]=[C][C]=O)[C]=[C];105.0707:C(=[C])([C])[C]1[C][C]([C])[C]1;137.0598:[C]([C][C]=C([C][O])[C]=O)[C]=[C];137.0945:[C]([C][C]=[C][C]O[C])C(=[C])[C];169.123:C(=[C])([C]O[C])C([C][C][C]([C])[C])=O;193.1221:[C]1[C][C]=C([C]O[C])C([C][C][C]C1=[C])=O;194.1256:C(=[C])([C]O[C])C([C][C]1[C][C]C1([C])[C])=O 248.177630008 CNP0133536 C16H24O2 43.0183:[C2H2O]+H+;57.0689:[C4H8]+H+;71.049:[C4H6O]+H+;79.0229:[C5H4O-H]+;87.0438:[C4H5O2+H]+H+;91.0561:[C7H8-H]+;95.0854:[C7H12-H]+;105.0327:[C7H7O-2H]+;105.0707:[C8H11-2H]+;137.0598:[C8H9O2]+;137.0945:[C9H13O]+;169.123:[C10H15O2+H]+H+;193.1221:[C12H16O2]+H+;194.1256:[C12H18O2]+ UHFFFAOYSA HTWOQGPDBJPHIA 195.612225638062 43.0183_22.3;57.0689_39.1;71.049_22.3;79.0229_18.2;87.0438_30.4;91.0561_20.4;95.0854_27.7;105.0327_27.2;105.0707_21.3;137.0598_99.9;137.0945_20.0;169.123_23.6;193.1221_999.0;194.1256_95.4 14 23 989 989_CNP0133536 0.8913250335241877 0.7546556428770239 InChI=1S/C16H24O2/c17-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-18-16/h2-5,9,11H,1,6-8,10,12-15H2 696.0;708.0;696.0;696.0;708.0;696.0;696.0;696.0;796.0;796.0;808.0 2 43.0183:[C]([C])=O;57.0689:[C]([C])[C][C];71.049:[C](=[C])[C][C][O];87.0438:[C]([C])C(=O)O[C];95.0854:[C]([C])=[C][C][C]=[C][C];105.0707:[C]([C][C]=[C][C][C]=[C])=[C];137.0598:[C](=[C])[C][C]=[C][C][C]O[C]=O;137.0945:[C]([C])=[C][C][C][C][C][C][C]=O;169.123:[C](=[C])[C][C][C][C][C]C(=O)O[C][C];193.1221:[C]([C][C]=[C][C][C]=[C][C][C]OC([C])=O)=[C];194.1256:[C](=[C])[C][C][C][C][C]C(=O)O[C][C][C]=[C] 248.177630008 CNP0213262 C16H24O2 43.0183:[C2H2O]+H+;57.0689:[C4H8]+H+;71.049:[C4H6O]+H+;87.0438:[C4H6O2]+H+;95.0854:[C7H10]+H+;105.0707:[C8H10-H]+;137.0598:[C8H10O2-H]+;137.0945:[C9H14O-H]+;169.123:[C10H16O2]+H+;193.1221:[C12H16O2]+H+;194.1256:[C12H18O2]+ UHFFFAOYSA HFYIXBSONTUQFE 195.22401599575988 43.0183_22.3;57.0689_39.1;71.049_22.3;87.0438_30.4;95.0854_27.7;105.0707_21.3;137.0598_99.9;137.0945_20.0;169.123_23.6;193.1221_999.0;194.1256_95.4 11 23 989 989_CNP0213262 0.7492773205551668 0.7472781263267236 InChI=1S/C16H24O2/c1-10-5-7-13(12(3)16(17)18-4)9-15-11(2)6-8-14(10)15/h10,13-14H,3,5-9H2,1-2,4H3 1091.0;696.0;1191.0;1156.0;448.0;1244.0;696.0;1244.0;1244.0;1056.0;696.0;696.0;796.0 2 43.0183:O([C])[C];57.0689:[C][C][C][C];71.049:[C](=[C])[C]O[C];79.0229:C(=[C])([C][C])[C]=O;87.0438:[C](=[C])C(=O)O[C];91.0561:[C]1[C]C([C])=[C][C]1[C];95.0854:[C]1[C]C([C])=C([C])[C]1;105.0707:[C]1[C]C([C])=C([C])[C]1[C];137.0598:[C]([C][C])[C]C(=[C])C(=O)O[C];137.0945:[C]([C][C][C])[C]([C])C(=[C])[C]=O;169.123:[C]([C][C][C])[C]([C])C(=[C])C(=O)O[C];193.1221:[C]1[C]C([C])=C([C][C]C(=[C])C(=O)O[C])[C]1;194.1256:[C]1[C]C([C])=C([C][C]C(=[C])C(=O)O[C])[C]1 248.177630008 CNP0080722 C16H24O2 43.0183:[C2H3O]+;57.0689:[C4H8]+H+;71.049:[C4H5O+H]+H+;79.0229:[C5H4O-H]+;87.0438:[C4H5O2+H]+H+;91.0561:[C7H9-2H]+;95.0854:[C7H10]+H+;105.0707:[C8H11-2H]+;137.0598:[C8H11O2-2H]+;137.0945:[C9H12O]+H+;169.123:[C10H16O2]+H+;193.1221:[C12H16O2]+H+;194.1256:[C12H16O2+H]+H+ UHFFFAOYSA QOMUQZTZDWFQPT 193.31550524304893 43.0183_22.3;57.0689_39.1;71.049_22.3;79.0229_18.2;87.0438_30.4;91.0561_20.4;95.0854_27.7;105.0707_21.3;137.0598_99.9;137.0945_20.0;169.123_23.6;193.1221_999.0;194.1256_95.4 13 23 989 989_CNP0080722 0.8525647472410353 0.7452982952903223 InChI=1S/C16H24O2/c1-11-9-13(17)12(10-14(11)18-5)16(4)8-6-7-15(16,2)3/h9-10,17H,6-8H2,1-5H3 1224.0;2120.0;696.0;696.0;1224.0;796.0;1684.0;796.0;708.0;348.0;1572.0 2 43.0183:[c]([c])[O];57.0689:[C]([C])([C])[C];71.049:[c]([C])[c]O[C];79.0229:c([C])([c][c][O])[c];95.0854:[C]1[C][C][C]([C])[C]1[C];105.0327:c1([C])[c]c([c][c][c]1)[O];137.0598:c1([C])[c]c([c][c]c1O[C])[O];137.0945:[C]1[C][C]C([C])([c][c][O])[C]1[C];169.123:c([c][c]O[C])([c][O])[C]([C])[C]([C])[C];193.1221:[C]([C])[C]([C])c1[c]c(c([C])[c]c1[O])O[C];194.1256:[C]([C])[C]([C])c1[c]c(c([C])[c]c1[O])O[C] 248.177630008 CNP0231458 C16H24O2 43.0183:[C2H2O]+H+;57.0689:[C4H8]+H+;71.049:[C4H6O]+H+;79.0229:[C5H4O-H]+;95.0854:[C7H12-H]+;105.0327:[C7H5O]+;137.0598:[C8H9O2]+;137.0945:[C9H13O]+;169.123:[C10H14O2+2H]+H+;193.1221:[C12H16O2]+H+;194.1256:[C12H16O2+H]+H+ UHFFFAOYSA ZFFDLIUJCPWTGQ 192.8033371176695 43.0183_22.3;57.0689_39.1;71.049_22.3;79.0229_18.2;95.0854_27.7;105.0327_27.2;137.0598_99.9;137.0945_20.0;169.123_23.6;193.1221_999.0;194.1256_95.4 11 23 989 989_CNP0231458 0.594697589838417 0.7445753784690466 InChI=1S/C16H24O2/c1-10-6-7-15(18-5)11(2)14(17)8-13-12(10)9-16(13,3)4/h12-13,15H,1-2,6-9H2,3-5H3 696.0;696.0;696.0;1156.0;1508.0;1156.0;796.0;1244.0;1056.0;1044.0;1144.0;696.0;696.0 2 43.0183:[C]([C])=O;57.0689:[C]([C])([C])[C];71.049:[C](=[C])[C]O[C];79.0229:C(=[C])([C]=O)[C][C];87.0438:[C]([C][C]O[C])=O;91.0561:[C]([C][C]=[C])[C][C]=[C];95.0854:[C]1[C]C([C])([C])[C]1[C];105.0707:C(=[C])([C])[C]1[C][C]([C])[C]1;137.0598:[C]([C][C]=[C])[C](C(=[C])[C]=O)[O];137.0945:[C]([C]C(=[C])[C])[C]([C]=[C])O[C];169.123:C(=[C])(C([C][C][C]([C])[C])=O)[C]O[C];193.1221:[C]1[C]C(=[C])[C][C][C]C(C(=[C])[C]1O[C])=O;194.1256:C(=[C])(C([C][C]1[C][C]C1([C])[C])=O)[C]O[C] 248.177630008 CNP0242217 C16H24O2 43.0183:[C2H2O]+H+;57.0689:[C4H8]+H+;71.049:[C4H6O]+H+;79.0229:[C5H4O-H]+;87.0438:[C4H4O2+2H]+H+;91.0561:[C7H8-H]+;95.0854:[C7H12-H]+;105.0707:[C8H11-2H]+;137.0598:[C8H9O2]+;137.0945:[C9H13O]+;169.123:[C10H15O2+H]+H+;193.1221:[C12H16O2]+H+;194.1256:[C12H18O2]+ UHFFFAOYSA FPMOKOLGTNWUOB 192.6163237077621 43.0183_22.3;57.0689_39.1;71.049_22.3;79.0229_18.2;87.0438_30.4;91.0561_20.4;95.0854_27.7;105.0707_21.3;137.0598_99.9;137.0945_20.0;169.123_23.6;193.1221_999.0;194.1256_95.4 13 23 989 989_CNP0242217 0.730024852000407 0.7434857473684562 InChI=1S/C16H24O2/c1-11-12(2)18-16(17-4)10-15(3)8-6-5-7-13(15)9-14(11)16/h13H,2,5-10H2,1,3-4H3 708.0;696.0;1072.0;1492.0;1504.0;796.0;1156.0;1504.0;796.0;1404.0;1392.0;696.0;796.0 2 43.0183:[C](=[C])[O];57.0689:[C]([C][C])[C];71.049:[C]([C])C(=[C])[O];87.0438:[C](=[C])O[C]O[C];91.0561:C([C])([C]=[C])=[C][C][C];95.0854:[C]1[C][C][C][C]([C])[C]1;105.0327:C=1([C])C(=[C])O[C]C1[C];105.0707:C([C])([C]=[C])=[C][C][C][C];137.0598:C=1([C])C(=[C])O[C](C1[C])O[C];137.0945:[C]([C])[C][C][C]=C([C])C(=[C])[O];169.123:[C]([C])[C][C]([C])[C][C](O[C])O[C]=[C];193.1221:C=1([C])C(=[C])OC2([C][C]([C])[C][C]C12)O[C];194.1256:C=1([C])C(=[C])OC2([C][C]([C])[C][C]C12)O[C] 248.177630008 CNP0305563 C16H24O2 43.0183:[C2H2O]+H+;57.0689:[C4H8]+H+;71.049:[C4H5O+H]+H+;87.0438:[C4H5O2+H]+H+;91.0561:[C7H8-H]+;95.0854:[C7H12-H]+;105.0327:[C7H6O-H]+;105.0707:[C8H10-H]+;137.0598:[C8H10O2-H]+;137.0945:[C9H12O]+H+;169.123:[C10H16O2]+H+;193.1221:[C12H16O2]+H+;194.1256:[C12H16O2+H]+H+ UHFFFAOYSA PVXKCPHTCXVMAV 192.3344439372748 43.0183_22.3;57.0689_39.1;71.049_22.3;87.0438_30.4;91.0561_20.4;95.0854_27.7;105.0327_27.2;105.0707_21.3;137.0598_99.9;137.0945_20.0;169.123_23.6;193.1221_999.0;194.1256_95.4 13 23 989 989_CNP0305563 0.6320535798054955 0.7399352365029446 InChI=1S/C16H24O2/c1-10-6-7-13-11(2)8-15(18-12(3)17)16(4,5)9-14(10)13/h13,15H,2,6-9H2,1,3-5H3 360.0;696.0;696.0;696.0;1056.0;796.0;696.0;1044.0;696.0;796.0;1244.0;1539.0 2 43.0183:[C]([C])=O;57.0689:[C]([C])([C])[C];71.049:[C]([C])([C])[C][O];87.0438:C([C])(=O)O[C][C];91.0561:[C]1[C][C]=[C][C]1[C]=[C];95.0854:[C]1[C]C([C])=C([C])[C]1;105.0707:[C]1[C]C([C])=[C][C]1[C]=[C];137.0598:[C](=[C])[C][C]([C]([C])[C])O[C]=O;137.0945:[C](=[C])[C][C]([C]([C])[C])O[C][C];169.123:[C](=[C])[C][C](C([C])([C])[C])OC([C])=O;193.1221:[C]1[C]C([C])=[C][C]1C(=[C])[C][C]OC([C])=O;194.1256:[C]1[C]C([C])=[C][C]1C(=[C])[C][C]OC([C])=O 248.177630008 CNP0382450 C16H24O2 43.0183:[C2H3O]+;57.0689:[C4H8]+H+;71.049:[C4H7O]+;87.0438:[C4H6O2]+H+;91.0561:[C7H7]+;95.0854:[C7H10]+H+;105.0707:[C8H10-H]+;137.0598:[C8H11O2-2H]+;137.0945:[C9H14O-H]+;169.123:[C10H16O2]+H+;193.1221:[C12H16O2]+H+;194.1256:[C12H16O2+H]+H+ UHFFFAOYSA ICFQSSWKBLUBEC 191.4159521767689 43.0183_22.3;57.0689_39.1;71.049_22.3;87.0438_30.4;91.0561_20.4;95.0854_27.7;105.0707_21.3;137.0598_99.9;137.0945_20.0;169.123_23.6;193.1221_999.0;194.1256_95.4 12 23 989 989_CNP0382450 0.7027381528848597 0.7383210601232368 InChI=1S/C16H24O2/c1-11-13(17)9-12(10-14(11)18-5)16(4)8-6-7-15(16,2)3/h9-10,17H,6-8H2,1-5H3 1224.0;696.0;696.0;1224.0;796.0;1684.0;1772.0;796.0;708.0;2120.0;348.0;1920.0 2 43.0183:[c]([c])[O];57.0689:[C]([C])([C])[C];71.049:[c]([C])[c]O[C];79.0229:c([C])(c([c])[O])[c];87.0438:[c]([c][c]O[C])[O];95.0854:[C]1[C][C][C]([C])[C]1[C];105.0327:c1([C])c([c][c][c][c]1)[O];105.0707:c([c])([c])[C]([C])[C]([C])[C];137.0598:c1([C])c([c][c][c]c1O[C])[O];137.0945:[c]([c][c]O[C])[C]([C])[C]([C])[C];193.1221:[C]([C])[C]([C])c1[c]c(c([C])c([c]1)O[C])[O];194.1256:[C]([C])[C]([C])c1[c]c(c([C])c([c]1)O[C])[O] 248.177630008 CNP0246563 C16H24O2 43.0183:[C2H2O]+H+;57.0689:[C4H8]+H+;71.049:[C4H6O]+H+;79.0229:[C5H4O-H]+;87.0438:[C4H4O2+2H]+H+;95.0854:[C7H12-H]+;105.0327:[C7H5O]+;105.0707:[C8H11-2H]+;137.0598:[C8H9O2]+;137.0945:[C9H13O]+;193.1221:[C12H16O2]+H+;194.1256:[C12H16O2+H]+H+ UHFFFAOYSA ILUULDTXIRKIBX 190.99837629517788 43.0183_22.3;57.0689_39.1;71.049_22.3;79.0229_18.2;87.0438_30.4;95.0854_27.7;105.0327_27.2;105.0707_21.3;137.0598_99.9;137.0945_20.0;193.1221_999.0;194.1256_95.4 12 23 989 989_CNP0246563 0.5853701839851242 0.7357784185361929 InChI=1S/C16H24O2/c1-10(2)12-6-8-14(16(17)18-4)13-7-5-11(3)15(13)9-12/h11-12,15H,1,5-9H2,2-4H3 1060.0;1091.0;696.0;696.0;1803.0;696.0;1060.0;1244.0;796.0;1244.0;1044.0;1256.0 2 43.0183:O([C])[C];57.0689:[C][C][C][C];71.049:[C]([C])[C]O[C];87.0438:[C]([C])C(=O)O[C];91.0561:[C]1[C][C]([C])[C]C1=[C];95.0854:[C][C][C]([C])C(=[C])[C];105.0707:[C]1[C][C]([C])[C]C1=[C][C];137.0598:[C]1[C][C][C]C1=[C]C(=O)O[C];137.0945:[C]1[C][C]([C])[C]C1=C([C])[C]=O;169.123:[C]([C][C]([C])C(=[C])[C])[C]C(=O)O[C];193.1221:[C]1[C][C]([C][C][C]=C1C(=O)O[C])C(=[C])[C];194.1256:[C]1[C][C]([C])[C]([C])C1=C([C][C])C(=O)O[C] 248.177630008 CNP0417563 C16H24O2 43.0183:[C2H3O]+;57.0689:[C4H8]+H+;71.049:[C4H5O+H]+H+;87.0438:[C4H5O2+H]+H+;91.0561:[C7H9-2H]+;95.0854:[C7H12-H]+;105.0707:[C8H11-2H]+;137.0598:[C8H9O2]+;137.0945:[C9H10O+2H]+H+;169.123:[C10H15O2+H]+H+;193.1221:[C12H16O2]+H+;194.1256:[C12H18O2]+ UHFFFAOYSA HOXPWZTVWIBECM 190.3406131067014 43.0183_22.3;57.0689_39.1;71.049_22.3;87.0438_30.4;91.0561_20.4;95.0854_27.7;105.0707_21.3;137.0598_99.9;137.0945_20.0;169.123_23.6;193.1221_999.0;194.1256_95.4 12 23 989 989_CNP0417563 0.8950212726491656 0.7344311031865489 InChI=1S/C16H24O2/c1-11(2)12-7-9-16(3)8-5-6-13(14(16)10-12)15(17)18-4/h12H,1,5-10H2,2-4H3 1091.0;1144.0;1803.0;1520.0;1060.0;1244.0;796.0;1244.0;1044.0;1256.0;1592.0;696.0;696.0 2 43.0183:O([C])[C];57.0689:[C][C][C][C];71.049:[C]([C])[C]O[C];79.0229:[C]([C][C])[C][C]=O;87.0438:[C]([C])C(=O)O[C];91.0561:[C]1[C][C][C]([C])[C]=[C]1;95.0854:[C][C][C]([C])C(=[C])[C];105.0707:[C]1[C][C]C([C])([C])[C]=[C]1;137.0598:[C]1[C][C][C][C]=C1C(=O)O[C];137.0945:[C]1[C][C]C([C])([C])[C]=C1[C]=O;169.123:C([C])(=C([C])C([C])([C])[C])C(=O)O[C];193.1221:[C]1[C][C][C]2[C][C][C][C]C2=C1C(=O)O[C];194.1256:[C]1[C][C]C([C])([C][C])C([C])=C1C(=O)O[C] 248.177630008 CNP0328966 C16H24O2 43.0183:[C2H3O]+;57.0689:[C4H7+H]+H+;71.049:[C4H5O+H]+H+;79.0229:[C5H5O-2H]+;87.0438:[C4H5O2+H]+H+;91.0561:[C7H9-2H]+;95.0854:[C7H12-H]+;105.0707:[C8H11-2H]+;137.0598:[C8H9O2]+;137.0945:[C9H10O+2H]+H+;169.123:[C10H14O2+2H]+H+;193.1221:[C12H16O2]+H+;194.1256:[C12H18O2]+ UHFFFAOYSA NOROUGKWGGCQMD 189.9920722644605 43.0183_22.3;57.0689_39.1;71.049_22.3;79.0229_18.2;87.0438_30.4;91.0561_20.4;95.0854_27.7;105.0707_21.3;137.0598_99.9;137.0945_20.0;169.123_23.6;193.1221_999.0;194.1256_95.4 13 23 989 989_CNP0328966 0.9051808408972112 0.7341272211272768 InChI=1S/C16H24O2/c1-10-5-7-13-11(2)6-8-14(15(13)9-10)12(3)16(17)18-4/h9,11,13-15H,3,5-8H2,1-2,4H3 1144.0;1091.0;696.0;696.0;1191.0;696.0;1156.0;448.0;696.0;1244.0;1244.0;1539.0 2 43.0183:O([C])[C];57.0689:[C][C][C][C];71.049:[C](=[C])[C]O[C];79.0229:C(=[C])([C][C])[C]=O;87.0438:[C](=[C])C(=O)O[C];95.0854:[C]1[C]C([C])=[C][C][C]1;105.0707:[C]1[C][C]=[C][C][C]1[C][C];137.0598:[C]([C][C])[C]C(=[C])C(=O)O[C];137.0945:[C]([C][C][C])[C]C(=[C])[C]O[C];169.123:[C]([C][C][C])[C](C(=[C])C(=O)O[C])[C];193.1221:[C]1[C]C([C])=[C][C]([C]1)[C]C(=[C])C(=O)O[C];194.1256:[C]1[C][C]([C])[C]([C])[C][C]1C(=[C])C(=O)O[C] 248.177630008 CNP0220144 C16H24O2 43.0183:[C2H3O]+;57.0689:[C4H8]+H+;71.049:[C4H5O+H]+H+;79.0229:[C5H4O-H]+;87.0438:[C4H5O2+H]+H+;95.0854:[C7H10]+H+;105.0707:[C8H11-2H]+;137.0598:[C8H11O2-2H]+;137.0945:[C9H14O-H]+;169.123:[C10H15O2+H]+H+;193.1221:[C12H16O2]+H+;194.1256:[C12H18O2]+ UHFFFAOYSA AOBAHYLCIGMCHX 189.91346014970307 43.0183_22.3;57.0689_39.1;71.049_22.3;79.0229_18.2;87.0438_30.4;95.0854_27.7;105.0707_21.3;137.0598_99.9;137.0945_20.0;169.123_23.6;193.1221_999.0;194.1256_95.4 12 23 989 989_CNP0220144 0.8762403446998239 0.7337184502434709 InChI=1S/C16H24O2/c1-11(2)12-7-9-16(3)8-5-6-13(14(16)10-12)15(17)18-4/h6,12,14H,1,5,7-10H2,2-4H3 1091.0;1144.0;1639.0;1156.0;1856.0;1244.0;796.0;1244.0;1044.0;1256.0;1492.0;696.0;696.0 2 43.0183:O([C])[C];57.0689:[C][C][C][C];71.049:[C](=[C])[C]O[C];79.0229:[C]([C][C])=[C][C]=O;87.0438:[C][C]C(=O)O[C];91.0561:[C]=1[C][C][C]([C])[C][C]1;95.0854:[C][C][C]([C])C(=[C])[C];105.0707:[C]=1[C][C]C([C])([C])[C][C]1;137.0598:[C]=1[C][C][C][C]C1C(=O)O[C];137.0945:[C]=1[C][C]C([C])([C])[C]C1[C]=O;169.123:[C]([C][C][C]([C])[C][C])=[C]C(=O)O[C];193.1221:[C]=1[C][C][C]2[C][C][C][C][C]2C1C(=O)O[C];194.1256:[C]=1[C][C]C([C])([C][C])[C]([C])C1C(=O)O[C] 248.177630008 CNP0141058 C16H24O2 43.0183:[C2H3O]+;57.0689:[C4H7+H]+H+;71.049:[C4H4O+2H]+H+;79.0229:[C5H4O-H]+;87.0438:[C4H4O2+2H]+H+;91.0561:[C7H9-2H]+;95.0854:[C7H12-H]+;105.0707:[C8H11-2H]+;137.0598:[C8H9O2]+;137.0945:[C9H10O+2H]+H+;169.123:[C10H15O2+H]+H+;193.1221:[C12H16O2]+H+;194.1256:[C12H18O2]+ UHFFFAOYSA IWKUFNFEQJRATO 189.80771404641484 43.0183_22.3;57.0689_39.1;71.049_22.3;79.0229_18.2;87.0438_30.4;91.0561_20.4;95.0854_27.7;105.0707_21.3;137.0598_99.9;137.0945_20.0;169.123_23.6;193.1221_999.0;194.1256_95.4 13 23 989 989_CNP0141058 0.9192709076571324 0.7308179476019009 InChI=1S/C16H24O2/c1-10(2)14-7-5-6-13-9-16(18-12(4)17)11(3)8-15(13)14/h5-6,8,10,13-16H,7,9H2,1-4H3 360.0;1392.0;696.0;696.0;1156.0;796.0;696.0;1244.0;796.0;1244.0;1044.0;1156.0 2 43.0183:[C]([C])=O;57.0689:[C]([C])([C])[C];71.049:C([C])(=[C])[C][O];87.0438:C([C])(=O)O[C][C];91.0561:[C]1=[C][C][C][C][C]1[C];95.0854:[C]=[C][C][C][C]([C])[C];105.0707:[C]1=[C][C][C]([C][C])[C][C]1;137.0598:[C]1=[C][C][C][C][C]1OC([C])=O;137.0945:[C](=[C])[C]1[C][C](C([C])=[C][C]1)[O];169.123:[C]([C])([C])[C][C][C][C][C]OC([C])=O;193.1221:[C](=[C][C])[C]1[C][C](C([C])=[C][C]1)OC([C])=O;194.1256:[C](=[C][C])[C]1[C][C](C([C])=[C][C]1)OC([C])=O 248.177630008 CNP0434616 C16H24O2 43.0183:[C2H3O]+;57.0689:[C4H8]+H+;71.049:[C4H5O+H]+H+;87.0438:[C4H6O2]+H+;91.0561:[C7H9-2H]+;95.0854:[C7H12-H]+;105.0707:[C8H11-2H]+;137.0598:[C8H9O2]+;137.0945:[C9H11O+H]+H+;169.123:[C10H16O2]+H+;193.1221:[C12H16O2]+H+;194.1256:[C12H16O2+H]+H+ UHFFFAOYSA UNERXIBGMVIOQL 189.05737476327525 43.0183_22.3;57.0689_39.1;71.049_22.3;87.0438_30.4;91.0561_20.4;95.0854_27.7;105.0707_21.3;137.0598_99.9;137.0945_20.0;169.123_23.6;193.1221_999.0;194.1256_95.4 12 23 989 989_CNP0434616 0.7201777034106581 0.7301651752992884 InChI=1S/C16H24O2/c1-12-6-5-9-15(2,3)16(12)10-7-13(8-11-16)14(17)18-4/h7H,1,5-6,8-11H2,2-4H3 1091.0;1592.0;696.0;696.0;1639.0;696.0;1156.0;1060.0;1044.0;1156.0;1044.0;796.0 2 43.0183:O([C])[C];57.0689:[C]([C])([C])[C];71.049:[C](=[C])[C]O[C];79.0229:[C][C]C(=[C])[C]=O;87.0438:[C]([C])C(=O)O[C];95.0854:[C]([C][C][C][C])[C]=[C];105.0327:[C]1[C]=C([C][C][C]1)[C]=O;105.0707:[C]1[C]=[C][C][C][C]1[C]=[C];137.0598:[C]1[C]=C([C][C][C]1)C(=O)O[C];169.123:[C]([C]=[C]C(=O)O[C])[C]([C])[C]([C])[C];193.1221:[C]([C])C(=[C])[C]1[C][C]=C([C][C]1)C(=O)O[C];194.1256:[C]1[C]=C([C][C][C]1C([C])([C])[C])C(=O)O[C] 248.177630008 CNP0277961 C16H24O2 43.0183:[C2H3O]+;57.0689:[C4H8]+H+;71.049:[C4H4O+2H]+H+;79.0229:[C5H4O-H]+;87.0438:[C4H5O2+H]+H+;95.0854:[C7H11]+;105.0327:[C7H6O-H]+;105.0707:[C8H9]+;137.0598:[C8H10O2-H]+;169.123:[C10H14O2+2H]+H+;193.1221:[C12H16O2]+H+;194.1256:[C12H18O2]+ UHFFFAOYSA OVQHWFHZIYQFDO 188.88850723853116 43.0183_22.3;57.0689_39.1;71.049_22.3;79.0229_18.2;87.0438_30.4;95.0854_27.7;105.0327_27.2;105.0707_21.3;137.0598_99.9;169.123_23.6;193.1221_999.0;194.1256_95.4 12 23 989 989_CNP0277961 0.9047658638451253 0.7288051288112901 InChI=1S/C16H24O2/c1-11-6-5-7-14-9-8-13(10-16(11,14)3)12(2)15(17)18-4/h9,11,13H,2,5-8,10H2,1,3-4H3 1091.0;696.0;1191.0;1156.0;448.0;1244.0;1144.0;1520.0;1244.0;1044.0;1492.0;696.0;796.0 2 43.0183:O([C])[C];57.0689:[C]([C])[C][C];71.049:[C](=[C])[C]O[C];79.0229:C(=[C])([C][C])[C]=O;87.0438:[C](=[C])C(=O)O[C];91.0561:[C]=1[C][C][C][C]([C])[C]1;95.0854:[C]=1[C][C][C][C]([C])[C]1;105.0327:[C][C][C]([C])C(=[C])[C]=O;105.0707:[C]=1[C][C][C][C]([C])C1[C];137.0598:[C]([C][C]C(=[C])C(=O)O[C])=[C];169.123:[C]([C])[C]([C])[C][C]C(=[C])C(=O)O[C];193.1221:[C]=1[C][C]([C][C]([C])C1[C])C(=[C])C(=O)O[C];194.1256:[C]=1[C][C]([C][C]([C])C1[C])C(=[C])C(=O)O[C] 248.177630008 CNP0372639 C16H24O2 43.0183:[C2H3O]+;57.0689:[C4H8]+H+;71.049:[C4H5O+H]+H+;79.0229:[C5H4O-H]+;87.0438:[C4H5O2+H]+H+;91.0561:[C7H9-2H]+;95.0854:[C7H9+H]+H+;105.0327:[C7H7O-2H]+;105.0707:[C8H11-2H]+;137.0598:[C8H9O2]+;169.123:[C10H15O2+H]+H+;193.1221:[C12H16O2]+H+;194.1256:[C12H16O2+H]+H+ UHFFFAOYSA KMBKGQRONXQUPB 188.53667294187667 43.0183_22.3;57.0689_39.1;71.049_22.3;79.0229_18.2;87.0438_30.4;91.0561_20.4;95.0854_27.7;105.0327_27.2;105.0707_21.3;137.0598_99.9;169.123_23.6;193.1221_999.0;194.1256_95.4 13 23 989 989_CNP0372639 0.868862855869996 0.7248646247070625 InChI=1S/C16H24O2/c1-12(2)15-10-8-14(9-11-15)7-5-6-13(3)16(17)18-4/h6,8-10,12,15H,5,7,11H2,1-4H3 1091.0;696.0;1355.0;908.0;612.0;796.0;796.0;1520.0;796.0;1044.0;1256.0;696.0;796.0 2 43.0183:O([C])[C];57.0689:[C]([C])([C])[C];71.049:[C]([C])[C]O[C];79.0229:[C]([C])=C([C])[C]=O;87.0438:[C]([C])C(=O)O[C];91.0561:[C]1=[C]C([C])=[C][C][C]1;95.0854:[C](=[C])[C]([C])[C]([C])[C];105.0327:[C]([C][C][C])=C([C])[C]=O;105.0707:[C]([C])C=1[C]=[C][C][C][C]1;137.0598:[C]([C][C][C]=[C])=[C]C(=O)O[C];137.0945:[C]([C][C][C]=[C][C])=C([C])[C]=O;193.1221:[C]([C][C]C([C]=[C])=[C][C])=C([C])C(=O)O[C];194.1256:[C]([C][C]C([C]=[C])=[C][C])=C([C])C(=O)O[C] 248.177630008 CNP0292145 C16H24O2 43.0183:[C2H3O]+;57.0689:[C4H8]+H+;71.049:[C4H6O]+H+;79.0229:[C5H5O-2H]+;87.0438:[C4H6O2]+H+;91.0561:[C7H8-H]+;95.0854:[C7H12-H]+;105.0327:[C7H7O-2H]+;105.0707:[C8H10-H]+;137.0598:[C8H9O2]+;137.0945:[C9H10O+2H]+H+;193.1221:[C12H16O2]+H+;194.1256:[C12H16O2+H]+H+ UHFFFAOYSA CBNQQLLPVQBVAM 187.51729272053183 43.0183_22.3;57.0689_39.1;71.049_22.3;79.0229_18.2;87.0438_30.4;91.0561_20.4;95.0854_27.7;105.0327_27.2;105.0707_21.3;137.0598_99.9;137.0945_20.0;193.1221_999.0;194.1256_95.4 13 23 989 989_CNP0292145 0.6714307675351353 0.7241815097031006 InChI=1S/C16H24O2/c1-12-5-3-4-6-13(10-17)9-15-14(8-7-12)16(15,2)11-18/h5,9-10,14-15,18H,3-4,6-8,11H2,1-2H3 1044.0;1060.0;1060.0;1492.0;1508.0;796.0;1144.0;1244.0;796.0;696.0;1492.0;796.0;696.0 2 43.0183:[C][C][O];57.0689:[C]([C][C])[C];71.049:[C]([C])[C][C]=O;79.0229:[C](=[C][C][C])[C]=O;91.0561:[C]([C])[C]1[C]([C])[C]1[C];95.0854:[C][C][C]=C([C])[C][C];105.0327:[C](=[C][C]1[C][C]1[C])[C]=O;105.0707:[C]([C][C]=[C][C])[C][C]=[C];137.0598:[C](=[C][C]1[C]C1([C])[C][O])[C]=O;137.0945:[C]([C][C]=[C][C])[C]C(=[C])[C]=O;169.123:[C]([C])[C]C(=[C][C][C]([C])[C][O])[C]=O;193.1221:[C]([C])C(=[C][C]1[C]([C][C])C1([C])[C][O])[C]=O;194.1256:[C]([C])C(=[C][C]1[C]([C][C])C1([C])[C][O])[C]=O 248.177630008 CNP0418736 C16H24O2 43.0183:[C2H3O]+;57.0689:[C4H7+H]+H+;71.049:[C4H5O+H]+H+;79.0229:[C5H4O-H]+;91.0561:[C7H9-2H]+;95.0854:[C7H12-H]+;105.0327:[C7H6O-H]+;105.0707:[C8H11-2H]+;137.0598:[C8H10O2-H]+;137.0945:[C9H12O]+H+;169.123:[C10H15O2+H]+H+;193.1221:[C12H18O2-H]+;194.1256:[C12H18O2]+ UHFFFAOYSA IVBNTCDNNVFSFX 187.3405757560208 43.0183_22.3;57.0689_39.1;71.049_22.3;79.0229_18.2;91.0561_20.4;95.0854_27.7;105.0327_27.2;105.0707_21.3;137.0598_99.9;137.0945_20.0;169.123_23.6;193.1221_999.0;194.1256_95.4 13 23 989 989_CNP0418736 0.9428575189583764 0.7235423271540137 InChI=1S/C16H24O2/c1-13-6-4-8-14(2)10-16(18-3)11-15(12-17)9-5-7-13/h7-8,11-12,16H,4-6,9-10H2,1-3H3 796.0;1060.0;960.0;1156.0;1244.0;796.0;1244.0;1244.0;1044.0;696.0;1060.0;796.0;696.0 2 43.0183:O([C])[C];57.0689:[C]([C])[C][C];71.049:[C]([C])([C])O[C];79.0229:C([C])(=[C][C])[C]=O;91.0561:[C]([C][C]=[C][C])[C]=[C];95.0854:[C]([C])C([C])=[C][C][C];105.0327:[C]([C][C]C(=[C])[C]=O)=[C];105.0707:[C]([C][C][C]=[C])=C([C])[C];137.0598:[C](=[C])[C][C]([C]=[C][C]=O)O[C];137.0945:[C]([C][C]C(=[C])[C]=O)=C([C])[C];169.123:[C]([C])C(=[C][C]([C][C][C])O[C])[C]=O;193.1221:[C]([C])=C([C])[C][C]([C]=C([C][C])[C]=O)O[C];194.1256:[C]([C])=C([C])[C][C]([C]=C([C][C])[C]=O)O[C] 248.177630008 CNP0261941 C16H24O2 43.0183:[C2H4O-H]+;57.0689:[C4H7+H]+H+;71.049:[C4H7O]+;79.0229:[C5H4O-H]+;91.0561:[C7H9-2H]+;95.0854:[C7H12-H]+;105.0327:[C7H7O-2H]+;105.0707:[C8H11-2H]+;137.0598:[C8H9O2]+;137.0945:[C9H12O]+H+;169.123:[C10H15O2+H]+H+;193.1221:[C12H18O2-H]+;194.1256:[C12H18O2]+ UHFFFAOYSA NJHOIWKUIZAKAD 187.17522380329245 43.0183_22.3;57.0689_39.1;71.049_22.3;79.0229_18.2;91.0561_20.4;95.0854_27.7;105.0327_27.2;105.0707_21.3;137.0598_99.9;137.0945_20.0;169.123_23.6;193.1221_999.0;194.1256_95.4 13 23 989 989_CNP0261941 0.7308212018887532 0.7233340152689004 InChI=1S/C16H24O2/c1-14(2)6-10-5-11-8-18-13(17-4)16(11)9-15(16,3)12(10)7-14/h5,10,12-13H,6-9H2,1-4H3 808.0;1392.0;696.0;696.0;1404.0;796.0;1392.0;1504.0;796.0;1520.0;1044.0;1416.0 2 43.0183:O([C])[C];57.0689:[C]([C])([C])[C];71.049:[C]([C])[C]O[C];87.0438:[C][C](O[C])O[C];91.0561:C(=[C])([C])[C]1[C][C]1[C];95.0854:[C]1[C]C([C])([C])[C][C]1;105.0327:[C]1[C]O[C]C21[C][C]2[C];137.0598:C1(=[C])[C]O[C](C21[C][C]2)O[C];137.0945:C(=[C])([C])C1([C][C]1[C])[C]O[C];169.123:[C]([C]=[C][C]O[C]O[C])[C][C]([C])[C];193.1221:[C]1[C]=C2[C]O[C](C32[C]C3([C])[C]1[C])O[C];194.1256:[C]1[C]=C2[C]O[C](C32[C]C3([C])[C]1[C])O[C] 248.177630008 CNP0356621 C16H24O2 43.0183:[C2H4O-H]+;57.0689:[C4H8]+H+;71.049:[C4H6O]+H+;87.0438:[C4H6O2]+H+;91.0561:[C7H8-H]+;95.0854:[C7H12-H]+;105.0327:[C7H7O-2H]+;137.0598:[C8H9O2]+;137.0945:[C9H12O]+H+;169.123:[C10H16O2]+H+;193.1221:[C12H16O2]+H+;194.1256:[C12H16O2+H]+H+ UHFFFAOYSA OTTPPWWZWUBHFV 187.12133500887967 43.0183_22.3;57.0689_39.1;71.049_22.3;87.0438_30.4;91.0561_20.4;95.0854_27.7;105.0327_27.2;137.0598_99.9;137.0945_20.0;169.123_23.6;193.1221_999.0;194.1256_95.4 12 23 989 989_CNP0356621 0.6517752728465145 0.722738388138248 InChI=1S/C16H24O2/c1-9(2)12-7-6-10(3)14-13(18-5)8-11(4)16(17)15(12)14/h8-10,12,17H,6-7H2,1-5H3 1224.0;2120.0;696.0;696.0;1324.0;796.0;1684.0;1772.0;1244.0;1056.0;696.0;1572.0 2 43.0183:O([C])[c];57.0689:[C][C][C][C];71.049:c([C])([c])[c][O];79.0229:c([C])([c][c])[c][O];91.0561:[C]1[C][C]([C])[c][c][C]1;95.0854:[C]([C][C][C])[C][C][C];105.0327:c1([C])[c][c][c][c]c1[O];137.0598:c1([C])[c]c([c][c]c1[O])O[C];137.0945:[C]1[C][C]([C])c([c]O[C])[c][C]1;169.123:[C]([C])([C])[c]c([c]c([C])[c][O])O[C];193.1221:[C]([C])([C])[C]c1[c]c([c]c([C])c1[O])O[C];194.1256:[C]([C])([C])[C]c1[c]c([c]c([C])c1[O])O[C] 248.177630008 CNP0230354 C16H24O2 43.0183:[C2H3O]+;57.0689:[C4H8]+H+;71.049:[C4H5O+H]+H+;79.0229:[C5H4O-H]+;91.0561:[C7H9-2H]+;95.0854:[C7H13-2H]+;105.0327:[C7H4O]+H+;137.0598:[C8H8O2]+H+;137.0945:[C9H12O]+H+;169.123:[C10H14O2+2H]+H+;193.1221:[C12H16O2]+H+;194.1256:[C12H16O2+H]+H+ UHFFFAOYSA SFVVMIZQMBRKSA 186.9672505313043 43.0183_22.3;57.0689_39.1;71.049_22.3;79.0229_18.2;91.0561_20.4;95.0854_27.7;105.0327_27.2;137.0598_99.9;137.0945_20.0;169.123_23.6;193.1221_999.0;194.1256_95.4 12 23 989 989_CNP0230354 0.5825244754696545 0.7208116429515089 InChI=1S/C16H24O2/c1-10-6-5-7-12-8-9-13-14(16(10,12)3)11(2)15(17-4)18-13/h7,10-11,15H,5-6,8-9H2,1-4H3 808.0;696.0;808.0;1156.0;808.0;1244.0;1144.0;1244.0;1592.0;1668.0;1492.0;696.0;796.0 2 43.0183:O([C])[C];57.0689:[C]([C])[C][C];71.049:[C]([C])[C]O[C];79.0229:[C]1([C])[C]=[C]O[C]1;87.0438:[C]([C])[C](O[C])[O];91.0561:[C]1[C][C]=[C][C]([C])[C]1;95.0854:[C]1[C][C]=[C][C]([C])[C]1;105.0707:[C]1[C][C]=C([C])[C]([C])[C]1;137.0598:[C]1([C])C(=[C]O[C]1O[C])[C][C];137.0945:[C]([C][C]=[C][C][C][C][O])[C][C];169.123:[C]([C])[C]([C])C=1[C]([C])[C](O[C])O[C]1;193.1221:[C]1[C]C(=[C])[C]([C])C=2[C]([C])[C](O[C])OC12;194.1256:[C]1[C]C(=[C])[C]([C])C=2[C]([C])[C](O[C])OC12 248.177630008 CNP0256722 C16H24O2 43.0183:[C2H4O-H]+;57.0689:[C4H8]+H+;71.049:[C4H8O-H]+;79.0229:[C5H4O-H]+;87.0438:[C4H8O2-H]+;91.0561:[C7H9-2H]+;95.0854:[C7H9+H]+H+;105.0707:[C8H11-2H]+;137.0598:[C8H11O2-2H]+;137.0945:[C9H13O]+;169.123:[C10H15O2+H]+H+;193.1221:[C12H16O2]+H+;194.1256:[C12H16O2+H]+H+ UHFFFAOYSA VEYZYUXZUIEZDK 186.46881533545564 43.0183_22.3;57.0689_39.1;71.049_22.3;79.0229_18.2;87.0438_30.4;91.0561_20.4;95.0854_27.7;105.0707_21.3;137.0598_99.9;137.0945_20.0;169.123_23.6;193.1221_999.0;194.1256_95.4 13 23 989 989_CNP0256722 0.6021893992532904 0.7195214456765717 InChI=1S/C16H24O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2,4-5,7-8,10-11H,1,3,6,9,12-15H2,(H,17,18) 448.0;808.0;796.0;712.0;808.0;612.0;348.0;1160.0;612.0;796.0;972.0 2 43.0183:[C]([C])=O;57.0689:[C]([C])[C][C];71.049:[C]([C])[C][C]=O;87.0438:[C]([C])[C]C(=O)[O];91.0561:[C]([C])[C]=[C][C][C]=[C];95.0854:[C](=[C])[C][C]=[C][C][C];105.0707:[C](=[C])[C][C]=[C][C][C]=[C];137.0945:[C]([C])[C]=[C][C][C][C][C][C]=O;169.123:[C](=[C])[C][C]=[C][C][C][C][C]C(=O)[O];193.1221:[C]([C])[C]=[C][C][C]=[C][C][C][C][C]C(=O)[O];194.1256:[C]([C])[C]=[C][C][C]=[C][C][C][C][C]C(=O)[O] 248.177630008 CNP0218853 C16H24O2 43.0183:[C2HO+H]+H+;57.0689:[C4H7+H]+H+;71.049:[C4H5O+H]+H+;87.0438:[C4H7O2]+;91.0561:[C7H9-2H]+;95.0854:[C7H10]+H+;105.0707:[C8H10-H]+;137.0945:[C9H12O]+H+;169.123:[C10H15O2+H]+H+;193.1221:[C12H18O2-H]+;194.1256:[C12H18O2]+ UHFFFAOYSA OKBAWLHHZWRDBE 186.1350505305179 43.0183_22.3;57.0689_39.1;71.049_22.3;87.0438_30.4;91.0561_20.4;95.0854_27.7;105.0707_21.3;137.0945_20.0;169.123_23.6;193.1221_999.0;194.1256_95.4 11 23 989 989_CNP0218853 0.722189658696831 0.7180550666277176 InChI=1S/C16H24O2/c1-13(2)8-6-9-14(3)10-7-11-15(4)12-16(17)18-5/h6,8,10,12H,1,7,9,11H2,2-5H3 448.0;1091.0;896.0;696.0;612.0;908.0;896.0;1160.0;696.0;796.0;808.0 2 43.0183:O([C])[C];57.0689:C([C])([C])=[C];79.0229:C([C])([C])=[C][C]=O;87.0438:[C]=[C]C(=O)O[C];91.0561:[C](=[C][C][C][C])[C]=[C];95.0854:[C]=[C][C]C([C])=[C][C];105.0707:[C](=[C][C]C([C])=[C])[C]=[C];137.0945:[C]([C][C]C([C])=[C][C]=O)=[C][C];169.123:[C]([C][C]C([C])=[C]C(=O)O[C])=[C][C];193.1221:[C]=[C][C][C]=[C][C][C]C([C])=[C]C(=O)O[C];194.1256:[C]([C])C([C])=[C][C][C]C([C])=[C]C(=O)O[C] 248.177630008 CNP0314032 C16H24O2 43.0183:[C2H3O]+;57.0689:[C4H6+2H]+H+;79.0229:[C5H5O-2H]+;87.0438:[C4H4O2+2H]+H+;91.0561:[C7H9-2H]+;95.0854:[C7H10]+H+;105.0707:[C8H10-H]+;137.0945:[C9H11O+H]+H+;169.123:[C10H15O2+H]+H+;193.1221:[C12H16O2]+H+;194.1256:[C12H18O2]+ UHFFFAOYSA CIUAVLQXCZTUGX 185.7557087610746 43.0183_22.3;57.0689_39.1;79.0229_18.2;87.0438_30.4;91.0561_20.4;95.0854_27.7;105.0707_21.3;137.0945_20.0;169.123_23.6;193.1221_999.0;194.1256_95.4 11 23 989 989_CNP0314032 0.6333992434014867 0.7158756797094379 InChI=1S/C16H24O2/c1-10-9-18-13-8-12-7-5-6-11(2)16(12,3)15(17-4)14(10)13/h9,11-12,15H,5-8H2,1-4H3 796.0;2151.0;696.0;696.0;1656.0;796.0;796.0;1044.0;1156.0;796.0;1244.0 2 43.0183:O([C])[C];57.0689:[C]([C])[C][C];71.049:[C]([C])[C]O[C];79.0229:c1([C])[c]o[c][c]1;95.0854:[C]1[C][C][C][C]([C])[C]1;105.0327:c1([C])[c]oc([C])c1[C];137.0598:c1([C])[c]oc([C])c1[C]O[C];137.0945:[C]1[C][C][C]C([C])([C]1)[C]O[C];169.123:c([C])([c]o)[c][C]([C]([C])[C][C])O[C];193.1221:c1([C])[c]oc2[C][C]([C])[C]([C])[C](c12)O[C];194.1256:c1([C])[c]oc2[C][C]([C])[C]([C])[C](c12)O[C] 248.177630008 CNP0261693 C16H24O2 43.0183:[C2H4O-H]+;57.0689:[C4H8]+H+;71.049:[C4H7O]+;79.0229:[C5H4O-H]+;95.0854:[C7H11]+;105.0327:[C7H6O-H]+;137.0598:[C8H10O2-H]+;137.0945:[C9H15O-2H]+;169.123:[C10H15O2+H]+H+;193.1221:[C12H16O2]+H+;194.1256:[C12H16O2+H]+H+ UHFFFAOYSA JRLLKNNCOWNIBL 185.19191695667868 43.0183_22.3;57.0689_39.1;71.049_22.3;79.0229_18.2;95.0854_27.7;105.0327_27.2;137.0598_99.9;137.0945_20.0;169.123_23.6;193.1221_999.0;194.1256_95.4 11 23 989 989_CNP0261693 0.556451027715478 0.7152400598086295 InChI=1S/C16H24O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h4-5,7-8,10-11,13-14H,2-3,6,9,12,15H2,1H3,(H,17,18) 808.0;612.0;612.0;1191.0;712.0;908.0;448.0;896.0;696.0;908.0;796.0;1172.0 2 43.0183:[C]([C])=O;57.0689:[C]([C])[C][C];71.049:[C](=[C])[C][C][O];79.0229:[C]([C])=[C][C][C]=O;87.0438:[C](=[C])[C]C(=O)[O];91.0561:[C]([C])=[C][C][C]=[C][C];95.0854:[C]([C])[C]=[C][C][C]=[C];105.0327:[C](=[C])[C][C]=[C][C][C]=O;105.0707:[C](=[C])[C][C]=[C][C][C]=[C];137.0945:[C]([C])[C]=[C][C][C]=[C][C][C]=O;193.1221:[C]([C])[C]=[C][C][C]=[C][C][C]=[C][C]C(=O)[O];194.1256:[C]([C])[C]=[C][C][C]=[C][C][C]=[C][C]C(=O)[O] 248.177630008 CNP0262257 C16H24O2 43.0183:[C2HO+H]+H+;57.0689:[C4H8]+H+;71.049:[C4H5O+H]+H+;79.0229:[C5H5O-2H]+;87.0438:[C4H5O2+H]+H+;91.0561:[C7H9-2H]+;95.0854:[C7H10]+H+;105.0327:[C7H7O-2H]+;105.0707:[C8H10-H]+;137.0945:[C9H10O+2H]+H+;193.1221:[C12H16O2]+H+;194.1256:[C12H16O2+H]+H+ UHFFFAOYSA MVJIHQYVWHKKIO 185.0274866355728 43.0183_22.3;57.0689_39.1;71.049_22.3;79.0229_18.2;87.0438_30.4;91.0561_20.4;95.0854_27.7;105.0327_27.2;105.0707_21.3;137.0945_20.0;193.1221_999.0;194.1256_95.4 12 23 989 989_CNP0262257 0.6153789415790909 0.7142458352463232 InChI=1S/C16H24O2/c1-11-13-8-9-16(10-17,14(13)18-3)15(11,2)12-6-4-5-7-12/h10,12-14H,1,4-9H2,2-3H3 796.0;1592.0;696.0;696.0;1392.0;796.0;1492.0;796.0;1244.0;1056.0;1144.0 2 43.0183:O([C])[C];57.0689:[C]([C][C])[C];71.049:[C]([C])[C]O[C];87.0438:[C]([C]=O)[C]O[C];95.0854:[C]1[C][C][C]([C]1)[C][C];105.0707:[C]1[C][C][C]([C]1)[C][C]=[C];137.0598:[C]1[C][C]([C]=[C])[C]([C]1[C]=O)[O];137.0945:[C]1[C][C]C(=[C])[C]([C])[C]1[C]=O;169.123:[C]1[C][C][C](C1([C]=O)[C]([C])[C])O[C];193.1221:[C]1[C][C]2C(=[C])C([C])([C])C1([C]=O)[C]2O[C];194.1256:[C]1[C][C]2C(=[C])C([C])([C])C1([C]=O)[C]2O[C] 248.177630008 CNP0368363 C16H24O2 43.0183:[C2H4O-H]+;57.0689:[C4H8]+H+;71.049:[C4H7O]+;87.0438:[C4H5O2+H]+H+;95.0854:[C7H12-H]+;105.0707:[C8H11-2H]+;137.0598:[C8H9O2]+;137.0945:[C9H11O+H]+H+;169.123:[C10H14O2+2H]+H+;193.1221:[C12H16O2]+H+;194.1256:[C12H16O2+H]+H+ UHFFFAOYSA YOFAYOYDXJVGLP 184.77028785399995 43.0183_22.3;57.0689_39.1;71.049_22.3;87.0438_30.4;95.0854_27.7;105.0707_21.3;137.0598_99.9;137.0945_20.0;169.123_23.6;193.1221_999.0;194.1256_95.4 11 23 989 989_CNP0368363 0.7096416969680477 0.7132263985667971 InChI=1S/C16H24O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h8-15H,2-7H2,1H3,(H,17,18) 1172.0;348.0;448.0;1555.0;708.0;796.0;696.0;708.0;796.0;612.0 2 43.0183:[C]([C])=O;57.0689:[C]([C])[C][C];71.049:[C]([C])=[C][C][O];79.0229:[C](=[C])[C]=[C][C]=O;91.0561:[C]([C])=[C][C]=[C][C]=[C];95.0854:[C]([C])[C][C]=[C][C]=[C];105.0327:[C](=[C])[C]=[C][C]=[C][C]=O;105.0707:[C]([C])[C]=[C][C]=[C][C]=[C];137.0598:[C]([C])=[C][C]=[C][C]=[C]C(=O)[O];193.1221:[C]([C])[C][C]=[C][C]=[C][C]=[C][C]=[C]C(=O)[O] 248.177630008 CNP0018057 C16H24O2 43.0183:[C2O+2H]+H+;57.0689:[C4H9]+;71.049:[C4H4O+2H]+H+;79.0229:[C5H3O]+;91.0561:[C7H8-H]+;95.0854:[C7H10]+H+;105.0327:[C7H5O]+;105.0707:[C8H10-H]+;137.0598:[C8H8O2]+H+;193.1221:[C12H15O2+H]+H+ UHFFFAOYSA BJNARTXTPVWSGJ 184.50656687807012 43.0183_22.3;57.0689_39.1;71.049_22.3;79.0229_18.2;91.0561_20.4;95.0854_27.7;105.0327_27.2;105.0707_21.3;137.0598_99.9;193.1221_999.0 10 23 989 989_CNP0018057 0.6371149835789737 0.7128512666662633 InChI=1S/C16H24O2/c1-15(2)7-4-8-16(3)12-9-14(17)18-10-11(12)5-6-13(15)16/h5,12-13H,4,6-10H2,1-3H3 708.0;696.0;1504.0;1880.0;1492.0;1492.0;1392.0;1492.0;1392.0;1504.0;1856.0;696.0;796.0 2 43.0183:[C]([C])=O;57.0689:[C]([C])([C])[C];71.049:[C][C]=[C][C][O];79.0229:[C]([C])[C][C][C]=O;87.0438:[C][C]C(=O)O[C];91.0561:[C]1[C]=[C][C][C]([C])[C]1;95.0854:[C]([C]=[C])[C][C]([C])[C];105.0707:[C]1[C]=[C][C]([C])[C]([C])[C]1;137.0598:[C](=[C])[C]([C]C(=O)O[C])[C][C];137.0945:[C]([C]=[C][C][O])[C]C([C])([C])[C];169.123:[C][C][C][C]([C])[C]1[C]C(=O)O[C][C]1;193.1221:[C]1[C]=C2[C]OC([C][C]2C([C])([C][C])[C]1)=O;194.1256:[C]1[C]=C2[C]OC([C][C]2C([C])([C][C])[C]1)=O 248.177630008 CNP0240306 C16H24O2 43.0183:[C2H2O]+H+;57.0689:[C4H8]+H+;71.049:[C4H5O+H]+H+;79.0229:[C5H5O-2H]+;87.0438:[C4H5O2+H]+H+;91.0561:[C7H8-H]+;95.0854:[C7H10]+H+;105.0707:[C8H10-H]+;137.0598:[C8H9O2]+;137.0945:[C9H14O-H]+;169.123:[C10H14O2+2H]+H+;193.1221:[C12H16O2]+H+;194.1256:[C12H16O2+H]+H+ UHFFFAOYSA LGRHALRTKURVFA 184.40952293910064 43.0183_22.3;57.0689_39.1;71.049_22.3;79.0229_18.2;87.0438_30.4;91.0561_20.4;95.0854_27.7;105.0707_21.3;137.0598_99.9;137.0945_20.0;169.123_23.6;193.1221_999.0;194.1256_95.4 13 23 989 989_CNP0240306 0.7634268906812024 0.7109523099838381 InChI=1S/C16H24O2/c1-12(17)18-11-13-7-5-4-6-8-14-15(10-9-13)16(14,2)3/h6-8,14-15H,4-5,9-11H2,1-3H3 360.0;1060.0;1492.0;796.0;1156.0;696.0;1060.0;1244.0;696.0;1244.0;1044.0;1056.0 2 43.0183:[C]([C])=O;57.0689:[C]([C])([C])[C];71.049:[C]([C])=[C][C][O];87.0438:C([C])(=O)O[C][C];91.0561:[C]([C])=[C][C]1[C][C]1[C];95.0854:[C](=[C])[C]1[C]C1([C])[C];105.0707:[C]([C][C]=[C])[C]=[C][C][C];137.0598:[C]([C][C]=[C])[C]=[C][C]O[C]=O;137.0945:[C]([C][C]=[C])[C]=C([C][C])[C][O];169.123:[C]([C][C])[C]=C([C][C])[C]OC([C])=O;193.1221:[C]([C]C(=[C])[C]OC([C])=O)[C]1[C]C1([C])[C];194.1256:[C]([C]C(=[C])[C]OC([C])=O)[C]1[C]C1([C])[C] 248.177630008 CNP0208920 C16H24O2 43.0183:[C2H3O]+;57.0689:[C4H7+H]+H+;71.049:[C4H5O+H]+H+;87.0438:[C4H5O2+H]+H+;91.0561:[C7H9-2H]+;95.0854:[C7H10]+H+;105.0707:[C8H11-2H]+;137.0598:[C8H9O2]+;137.0945:[C9H13O]+;169.123:[C10H15O2+H]+H+;193.1221:[C12H18O2-H]+;194.1256:[C12H18O2]+ UHFFFAOYSA LGSRJZINARWBIM 183.91827643051863 43.0183_22.3;57.0689_39.1;71.049_22.3;87.0438_30.4;91.0561_20.4;95.0854_27.7;105.0707_21.3;137.0598_99.9;137.0945_20.0;169.123_23.6;193.1221_999.0;194.1256_95.4 12 23 989 989_CNP0208920 0.7066425226846396 0.7107344580076709 InChI=1S/C16H24O2/c1-11-6-5-7-14-9-8-13(10-16(11,14)3)12(2)15(17)18-4/h7,11H,5-6,8-10H2,1-4H3 1091.0;1144.0;696.0;696.0;1355.0;796.0;1156.0;612.0;1244.0;1144.0;1244.0;1408.0 2 43.0183:O([C])[C];57.0689:[C]([C])[C][C];71.049:[C]([C])[C]O[C];79.0229:C([C])(=[C][C])[C]=O;87.0438:[C]([C])C(=O)O[C];91.0561:[C]1[C][C]=[C][C]([C])[C]1;95.0854:[C]1[C][C]=[C][C]([C])[C]1;105.0707:[C]1[C][C]=[C]C([C])([C])[C]1;137.0598:[C]([C][C]=C([C])C(=O)O[C])[C];169.123:[C][C]C([C][C][C])=C([C])C(=O)O[C];193.1221:[C]1[C]C([C][C]([C])C1=[C])=C([C])C(=O)O[C];194.1256:[C]1[C]C([C][C]([C])C1=[C])=C([C])C(=O)O[C] 248.177630008 CNP0283978 C16H24O2 43.0183:[C2H3O]+;57.0689:[C4H8]+H+;71.049:[C4H6O]+H+;79.0229:[C5H4O-H]+;87.0438:[C4H6O2]+H+;91.0561:[C7H9-2H]+;95.0854:[C7H9+H]+H+;105.0707:[C8H11-2H]+;137.0598:[C8H10O2-H]+;169.123:[C10H15O2+H]+H+;193.1221:[C12H16O2]+H+;194.1256:[C12H16O2+H]+H+ UHFFFAOYSA IQNNVJGAZGSJBO 183.8619196828001 43.0183_22.3;57.0689_39.1;71.049_22.3;79.0229_18.2;87.0438_30.4;91.0561_20.4;95.0854_27.7;105.0707_21.3;137.0598_99.9;169.123_23.6;193.1221_999.0;194.1256_95.4 12 23 989 989_CNP0283978 0.7867735253908831 0.7089600091742856 InChI=1S/C16H24O2/c1-6-16(4)9-7-8-14(10-13(3)18-5)15(16)12(2)11-17/h6,8,11,13,15H,1-2,7,9-10H2,3-5H3 796.0;1144.0;1308.0;1408.0;1244.0;960.0;1244.0;1244.0;1408.0;696.0;1508.0;796.0;696.0 2 43.0183:O([C])[C];57.0689:[C]([C])[C][C];71.049:[C]([C][C])O[C];79.0229:C(=[C])([C]=O)[C][C];91.0561:[C](=[C])[C]([C])[C][C]=[C];95.0854:[C](=[C])[C]([C])[C][C][C];105.0327:C(=[C])([C]=O)[C]C(=[C])[C];105.0707:[C](=[C])[C]([C])[C][C][C]=[C];137.0598:C(=[C])([C]=O)[C][C][C][C]O[C];137.0945:[C](=[C])C([C])([C])[C]C(=[C])[C]=O;169.123:[C]([C])=C([C][C]([C])O[C])[C][C][C]=O;193.1221:[C]([C][C])=C([C][C]([C])O[C])[C]C(=[C])[C]=O;194.1256:[C]([C][C])=C([C][C]([C])O[C])[C]C(=[C])[C]=O 248.177630008 CNP0241219 C16H24O2 43.0183:[C2H4O-H]+;57.0689:[C4H7+H]+H+;71.049:[C4H6O]+H+;79.0229:[C5H4O-H]+;91.0561:[C7H9-2H]+;95.0854:[C7H11]+;105.0327:[C7H7O-2H]+;105.0707:[C8H11-2H]+;137.0598:[C8H10O2-H]+;137.0945:[C9H12O]+H+;169.123:[C10H14O2+2H]+H+;193.1221:[C12H18O2-H]+;194.1256:[C12H18O2]+ UHFFFAOYSA FSNPCNLAIKFHJU 183.40288246403395 43.0183_22.3;57.0689_39.1;71.049_22.3;79.0229_18.2;91.0561_20.4;95.0854_27.7;105.0327_27.2;105.0707_21.3;137.0598_99.9;137.0945_20.0;169.123_23.6;193.1221_999.0;194.1256_95.4 13 23 989 989_CNP0241219 0.8578408017051018 0.7084304055682124 InChI=1S/C16H24O2/c1-15(2)8-4-9-16(3)12-7-10-18-14(17)11(12)5-6-13(15)16/h5,12-13H,4,6-10H2,1-3H3 808.0;1856.0;696.0;696.0;796.0;1504.0;1492.0;1492.0;1392.0;1492.0;1392.0;1404.0 2 43.0183:[C]([C])[O];57.0689:[C]([C])([C])[C];79.0229:[C]([C]=[C][C]=O)[C];87.0438:[C]([C][C])O[C]=O;91.0561:[C]1[C]=[C][C][C]([C])[C]1;95.0854:[C]([C]=[C])[C][C]([C])[C];105.0707:[C]1[C]=[C][C]([C])[C]([C])[C]1;137.0598:C(=[C])([C]([C])[C][C])C(=O)O[C];137.0945:[C]([C]=[C][C]=O)[C]C([C])([C])[C];169.123:[C][C][C][C]([C])[C]1[C][C]OC([C]1)=O;193.1221:[C]1[C]=C2[C]([C][C]OC2=O)C([C])([C][C])[C]1;194.1256:[C]1[C]=C2[C]([C][C]OC2=O)C([C])([C][C])[C]1 248.177630008 CNP0298702 C16H24O2 43.0183:[C2H4O-H]+;57.0689:[C4H8]+H+;79.0229:[C5H4O-H]+;87.0438:[C4H5O2+H]+H+;91.0561:[C7H8-H]+;95.0854:[C7H10]+H+;105.0707:[C8H10-H]+;137.0598:[C8H9O2]+;137.0945:[C9H12O]+H+;169.123:[C10H14O2+2H]+H+;193.1221:[C12H16O2]+H+;194.1256:[C12H16O2+H]+H+ UHFFFAOYSA NSOSZHUQSHPOOM 183.2658777999341 43.0183_22.3;57.0689_39.1;79.0229_18.2;87.0438_30.4;91.0561_20.4;95.0854_27.7;105.0707_21.3;137.0598_99.9;137.0945_20.0;169.123_23.6;193.1221_999.0;194.1256_95.4 12 23 989 989_CNP0298702 0.7923543038155622 0.7082854318449084 InChI=1S/C16H24O2/c1-12(11-15(17)18-5)8-9-14-13(2)7-6-10-16(14,3)4/h8-9,11,14H,2,6-7,10H2,1,3-5H3 1091.0;696.0;696.0;696.0;1072.0;896.0;1244.0;1044.0;1156.0;1044.0;796.0 2 43.0183:O([C])[C];57.0689:[C]([C])([C])[C];79.0229:C([C])([C])=[C][C]=O;87.0438:[C]=[C]C(=O)O[C];91.0561:[C]([C])C(=[C])[C][C]=[C];95.0854:C(=[C])([C])[C][C]([C])[C];105.0327:[C](=[C]C([C])=[C][C]=O)[C];105.0707:[C](=[C]C([C])=[C])[C][C]=[C];137.0598:[C](=[C]C([C])=[C]C(=O)O[C])[C];193.1221:[C]([C])C(=[C])[C][C]=[C]C([C])=[C]C(=O)O[C];194.1256:[C](=[C]C([C])=[C]C(=O)O[C])[C]C([C])([C])[C] 248.177630008 CNP0149087 C16H24O2 43.0183:[C2H3O]+;57.0689:[C4H8]+H+;79.0229:[C5H4O-H]+;87.0438:[C4H4O2+2H]+H+;91.0561:[C7H9-2H]+;95.0854:[C7H11]+;105.0327:[C7H6O-H]+;105.0707:[C8H9]+;137.0598:[C8H10O2-H]+;193.1221:[C12H16O2]+H+;194.1256:[C12H18O2]+ UHFFFAOYSA TYRVLSBKPUMSQP 183.2283741348593 43.0183_22.3;57.0689_39.1;79.0229_18.2;87.0438_30.4;91.0561_20.4;95.0854_27.7;105.0327_27.2;105.0707_21.3;137.0598_99.9;193.1221_999.0;194.1256_95.4 11 23 989 989_CNP0149087 0.6328580287828477 0.7072776182920071 InChI=1S/C16H24O2/c1-12(11-15(17)18-5)8-9-14-13(2)7-6-10-16(14,3)4/h7-9,11,14H,6,10H2,1-5H3 1091.0;696.0;696.0;696.0;1072.0;896.0;1244.0;1044.0;1156.0;1244.0;796.0 2 43.0183:O([C])[C];57.0689:[C]([C])([C])[C];79.0229:C([C])([C])=[C][C]=O;87.0438:[C]=[C]C(=O)O[C];91.0561:[C]([C])=C([C])[C][C]=[C];95.0854:[C]([C][C][C]([C])[C])=[C];105.0327:[C](=[C]C([C])=[C][C]=O)[C];105.0707:[C]([C][C])=C([C])[C][C]=[C];137.0598:[C](=[C]C([C])=[C]C(=O)O[C])[C];193.1221:[C]([C])=C([C])[C][C]=[C]C([C])=[C]C(=O)O[C];194.1256:[C](=[C]C([C])=[C]C(=O)O[C])[C]C([C])([C])[C] 248.177630008 CNP0226895 C16H24O2 43.0183:[C2H3O]+;57.0689:[C4H8]+H+;79.0229:[C5H4O-H]+;87.0438:[C4H4O2+2H]+H+;91.0561:[C7H9-2H]+;95.0854:[C7H11]+;105.0327:[C7H6O-H]+;105.0707:[C8H11-2H]+;137.0598:[C8H10O2-H]+;193.1221:[C12H16O2]+H+;194.1256:[C12H18O2]+ UHFFFAOYSA YTJKCTKVIWQSFA 182.9676599786353 43.0183_22.3;57.0689_39.1;79.0229_18.2;87.0438_30.4;91.0561_20.4;95.0854_27.7;105.0327_27.2;105.0707_21.3;137.0598_99.9;193.1221_999.0;194.1256_95.4 11 23 989 989_CNP0226895 0.6184603363276424 0.7009884313604163 InChI=1S/C16H24O2/c1-11-5-6-13-12(9-11)10-16(15(13,2)3)7-8-18-14(16)17-4/h7-9,12-14H,5-6,10H2,1-4H3 708.0;1404.0;1060.0;796.0;696.0;1156.0;696.0;1244.0;696.0;1856.0;1244.0;1404.0 2 43.0183:[C](=[C])[O];57.0689:[C][C][C][C];79.0229:[C]1=[C][C]([C])[C]O1;87.0438:[C](=[C])O[C]O[C];91.0561:[C]1[C][C]=[C][C]([C])[C]1;95.0854:[C]1[C]C([C])=[C][C][C]1;105.0707:[C]1([C])[C][C]C([C])([C])[C]1;137.0598:[C]1=[C]C([C])([C](O[C])O1)[C][C];137.0945:[C](=[C][C]1[C][C][C]C1([C])[C])[O];169.123:[C]1[C][C]([C](O[C])[O])C([C])([C])[C]1[C];193.1221:[C]1=[C]C2([C][C][C]([C])C2([C])[C])[C](O[C])O1;194.1256:[C]1=[C]C2([C][C][C]([C])C2([C])[C])[C](O[C])O1 248.177630008 CNP0267735 C16H24O2 43.0183:[C2H2O]+H+;57.0689:[C4H7+H]+H+;79.0229:[C5H4O-H]+;87.0438:[C4H6O2]+H+;91.0561:[C7H9-2H]+;95.0854:[C7H10]+H+;105.0707:[C8H11-2H]+;137.0598:[C8H11O2-2H]+;137.0945:[C9H12O]+H+;169.123:[C10H16O2]+H+;193.1221:[C12H18O2-H]+;194.1256:[C12H18O2]+ UHFFFAOYSA DUYMBGQPXANRME 181.3406923123599 43.0183_22.3;57.0689_39.1;79.0229_18.2;87.0438_30.4;91.0561_20.4;95.0854_27.7;105.0707_21.3;137.0598_99.9;137.0945_20.0;169.123_23.6;193.1221_999.0;194.1256_95.4 12 23 989 989_CNP0267735 0.6186050849765091 0.7003496774738622 InChI=1S/C16H24O2/c1-11(2)13-5-7-16(10-17)8-6-14(18)12(3)15(16,4)9-13/h6,8,12-13,17H,1,5,7,9-10H2,2-4H3 1060.0;1392.0;1144.0;1060.0;696.0;696.0;796.0;1044.0;1244.0 2 43.0183:[C]([C])=O;57.0689:[C][C][C][C];71.049:[C]([C])C([C])=O;95.0854:[C][C][C]([C])C(=[C])[C];137.0598:[C]1=[C]C([C][C]([C])[C]1[C][O])=O;137.0945:[C]1=[C]C([C]([C])[C]([C])[C]1[C])=O;169.123:[C]([C])[C]([C][O])C([C])([C])[C]([C])[C]=O;193.1221:[C]1[C][C][C]C2([C])[C]C([C]=[C]C12[C][O])=O;194.1256:[C]([C])C1([C]=[C]C([C]([C])C1([C])[C])=O)[C][O] 248.177630008 CNP0436697 C16H24O2 43.0183:[C2HO+H]+H+;57.0689:[C4H7+H]+H+;71.049:[C4H5O+H]+H+;95.0854:[C7H12-H]+;137.0598:[C8H9O2]+;137.0945:[C9H10O+2H]+H+;169.123:[C10H16O2]+H+;193.1221:[C12H16O2]+H+;194.1256:[C12H18O2]+ UHFFFAOYSA ZSFJQJFUDFUTDS 181.17545125156215 43.0183_22.3;57.0689_39.1;71.049_22.3;95.0854_27.7;137.0598_99.9;137.0945_20.0;169.123_23.6;193.1221_999.0;194.1256_95.4 9 23 989 989_CNP0436697 0.9559661204909871 0.697678069346511 InChI=1S/C16H24O2/c1-9-13(18-10(2)17)8-12-7-11-5-6-16(3,4)15(11)14(9)12/h11-15H,1,5-8H2,2-4H3 360.0;696.0;696.0;1156.0;796.0;696.0;1256.0;796.0;796.0;1156.0 2 43.0183:[C]([C])=O;57.0689:[C]([C])([C])[C];71.049:[C](=[C])[C]([C])[O];87.0438:C([C])(=O)O[C][C];91.0561:C1(=[C])[C][C][C]([C])[C]1;95.0854:[C]1[C][C][C]C1([C])[C];137.0598:C1(=[C])[C]([C][C][C]1)OC([C])=O;137.0945:C1(=[C])[C]([C][C]2[C][C][C][C]12)[O];193.1221:C1(=[C])[C]([C][C]2[C][C]([C])[C][C]12)OC([C])=O;194.1256:C1(=[C])[C]([C][C]2[C][C]([C])[C][C]12)OC([C])=O 248.177630008 CNP0427147 C16H24O2 43.0183:[C2H3O]+;57.0689:[C4H8]+H+;71.049:[C4H5O+H]+H+;87.0438:[C4H6O2]+H+;91.0561:[C7H9-2H]+;95.0854:[C7H12-H]+;137.0598:[C8H10O2-H]+;137.0945:[C9H11O+H]+H+;193.1221:[C12H16O2]+H+;194.1256:[C12H16O2+H]+H+ UHFFFAOYSA AOIWPSLNQPLIFJ 180.48432534173656 43.0183_22.3;57.0689_39.1;71.049_22.3;87.0438_30.4;91.0561_20.4;95.0854_27.7;137.0598_99.9;137.0945_20.0;193.1221_999.0;194.1256_95.4 10 23 989 989_CNP0427147 0.6454943068142609 0.6957740618886199 InChI=1S/C16H24O2/c1-10-6-7-13-11(2)14(17)15(18-5)12(3)16(13,4)9-8-10/h8,12,15H,6-7,9H2,1-5H3 796.0;1060.0;796.0;1592.0;1144.0;1856.0;1392.0;1408.0;1592.0;1144.0;1492.0;796.0;696.0 2 43.0183:O([C])[C];57.0689:[C][C][C][C];71.049:[C]([C])[C]O[C];79.0229:C([C])(=[C][C])[C]=O;87.0438:[C]([C])([C]=O)O[C];91.0561:[C]([C]=[C][C])[C]([C])[C];95.0854:[C]([C])=C([C])[C]([C])[C];105.0707:[C]1[C][C]=[C][C][C]([C])[C]1;137.0598:C([C])(=[C])C([C]([C][C])O[C])=O;137.0945:[C]([C]C([C])=[C])[C]=C([C])[C]=O;169.123:[C]([C])[C]=C([C])C([C]([C][C])O[C])=O;193.1221:C1([C])=C([C])C([C])([C])[C]([C])[C](C1=O)O[C];194.1256:C1([C])=C([C])C([C])([C])[C]([C])[C](C1=O)O[C] 248.177630008 CNP0017876 C16H24O2 43.0183:[C2H4O-H]+;57.0689:[C4H7+H]+H+;71.049:[C4H8O-H]+;79.0229:[C5H5O-2H]+;87.0438:[C4H5O2+H]+H+;91.0561:[C7H9-2H]+;95.0854:[C7H10]+H+;105.0707:[C8H10-H]+;137.0598:[C8H11O2-2H]+;137.0945:[C9H11O+H]+H+;169.123:[C10H15O2+H]+H+;193.1221:[C12H18O2-H]+;194.1256:[C12H18O2]+ UHFFFAOYSA BACDYFMVVCEZJI 179.99177223367485 43.0183_22.3;57.0689_39.1;71.049_22.3;79.0229_18.2;87.0438_30.4;91.0561_20.4;95.0854_27.7;105.0707_21.3;137.0598_99.9;137.0945_20.0;169.123_23.6;193.1221_999.0;194.1256_95.4 13 23 989 989_CNP0017876 0.8386221848523411 0.6922096092477987 InChI=1S/C16H24O2/c1-10-7-8-15(4)11(2)5-6-13-12(3)14(17)18-16(13,15)9-10/h9,11-13H,5-8H2,1-4H3 1156.0;1404.0;696.0;696.0;1504.0;696.0;1504.0;1392.0;1604.0;1392.0 2 43.0183:[C]([C])=O;57.0689:[C][C][C][C];71.049:[C]([C])([C])[C]=O;87.0438:[C]([C])([C])C(=O)[O];95.0854:[C]([C]C([C])=[C])[C][C];105.0707:[C]1[C]C([C])=[C][C][C]1[C];137.0598:[C]([C])=[C][C]1[C][C]([C])C(=O)O1;169.123:[C]([C][C]([C])[C][C])[C][C]([C])C(=O)[O];193.1221:[C]1[C]C([C])=[C]C2([C][C]([C])C(=O)O2)[C]1[C];194.1256:[C]1[C][C]([C])C([C])([C])[C]2[C]1[C]([C])C(=O)O2 248.177630008 CNP0348180 C16H24O2 43.0183:[C2HO+H]+H+;57.0689:[C4H8]+H+;71.049:[C4H5O+H]+H+;87.0438:[C4H5O2+H]+H+;95.0854:[C7H11]+;105.0707:[C8H11-2H]+;137.0598:[C8H9O2]+;169.123:[C10H16O2]+H+;193.1221:[C12H16O2]+H+;194.1256:[C12H18O2]+ UHFFFAOYSA GLENKKGPJNCTCZ 179.0696738356361 43.0183_22.3;57.0689_39.1;71.049_22.3;87.0438_30.4;95.0854_27.7;105.0707_21.3;137.0598_99.9;169.123_23.6;193.1221_999.0;194.1256_95.4 10 23 989 989_CNP0348180 0.7632429486525181 0.683927297839042 InChI=1S/C16H24O2/c1-10(2)12-7-14-16(4,18-14)6-5-11-8-15(11,3)9-13(12)17/h11,14H,5-9H2,1-4H3 696.0;1504.0;1144.0;696.0;796.0;696.0;1244.0;796.0;1044.0;796.0 2 43.0183:[C]([C])=O;57.0689:[C]([C])([C])[C];71.049:C1([C])([C])[C]O1;79.0229:[C]([C])=[C]C([C])=O;95.0854:[C][C][C]1[C]C1([C])[C];137.0598:[C]([C])=C([C][C]1[C]([C])O1)[C]=O;137.0945:C([C])([C])=[C][C][C]1C([C])([C])O1;169.123:[C]([C][C]C([C])([C])[C][C]=O)[C]([C])[O];193.1221:[C]([C])C1([C])[C]([C]C(=C([C])[C])C([C])=O)O1;194.1256:[C]([C])C1([C])[C]([C]C(=C([C])[C])C([C])=O)O1 248.177630008 CNP0135298 C16H24O2 43.0183:[C2H2O]+H+;57.0689:[C4H7+H]+H+;71.049:[C4H6O]+H+;79.0229:[C5H5O-2H]+;95.0854:[C7H12-H]+;137.0598:[C8H9O2]+;137.0945:[C9H14O-H]+;169.123:[C10H15O2+H]+H+;193.1221:[C12H18O2-H]+;194.1256:[C12H18O2]+ UHFFFAOYSA YMFOAVNNIBPOJO 176.92709912595694 43.0183_22.3;57.0689_39.1;71.049_22.3;79.0229_18.2;95.0854_27.7;137.0598_99.9;137.0945_20.0;169.123_23.6;193.1221_999.0;194.1256_95.4 10 23 989 989_CNP0135298 0.7585657078660146 0.6831188253454036 InChI=1S/C16H24O2/c1-9(2)11-7-8-16(4)10(3)5-6-12-13(16)14(11)18-15(12)17/h6,9-11,13-14H,5,7-8H2,1-4H3 1404.0;1392.0;696.0;696.0;796.0;1504.0;1392.0;1392.0;1404.0 2 43.0183:[C]([C])[O];57.0689:[C]([C])([C])[C];79.0229:[C]([C])=C([C])[C]=O;95.0854:[C]([C][C]([C])[C][C])=[C];137.0598:[C]([C][C][C])=C1[C][C]OC1=O;137.0945:[C]([C][C]([C])[C]([C])[C])=[C][C]=O;169.123:[C]([C][C]([C]([C])[C])[C]O[C]=O)[C][C];193.1221:[C]=1[C][C]([C])C([C])([C][C])[C]2C1C(=O)O[C]2;194.1256:[C]=1[C][C]([C])C([C])([C][C])[C]2C1C(=O)O[C]2 248.177630008 CNP0351862 C16H24O2 43.0183:[C2H2O]+H+;57.0689:[C4H8]+H+;79.0229:[C5H4O-H]+;95.0854:[C7H10]+H+;137.0598:[C8H9O2]+;137.0945:[C9H12O]+H+;169.123:[C10H16O2]+H+;193.1221:[C12H16O2]+H+;194.1256:[C12H16O2+H]+H+ UHFFFAOYSA JRAJNCLSYAFYFH 176.71795307567567 43.0183_22.3;57.0689_39.1;79.0229_18.2;95.0854_27.7;137.0598_99.9;137.0945_20.0;169.123_23.6;193.1221_999.0;194.1256_95.4 9 23 989 989_CNP0351862 0.7954949792913953 0.6806642995062718 InChI=1S/C16H24O2/c1-9-5-6-12-11-7-10(2)15(3)8-13(14(9)11)17-18-16(12,15)4/h5,10-14H,6-8H2,1-4H3 1392.0;1190.0;1492.0;796.0;1190.0;696.0;1392.0;1392.0;1504.0;1504.0;1190.0 2 43.0183:[C]([C])[O];57.0689:[C]([C])[C][C];71.049:[C]([C])[C]([C])[O];87.0438:[C]([C])OO[C][C];95.0854:[C][C]=C([C])[C][C][C];105.0707:[C]1[C]=C([C])[C]([C][C]1)[C];137.0598:[C]1[C]=C([C])[C]([C][C]1)[C]O[O];137.0945:[C]1[C]=C([C])[C]([C]([C])[C]1)[C][O];169.123:[C]([C])C1([C])[C][C]OOC1([C])[C][C];193.1221:[C]1([C])[C][C]2[C]C3([C])C1([C])[C][C]([C]2)OO3;194.1256:[C]1([C])[C][C]2[C]C3([C])C1([C])[C][C]([C]2)OO3 248.177630008 CNP0313363 C16H24O2 43.0183:[C2H3O]+;57.0689:[C4H7+H]+H+;71.049:[C4H6O]+H+;87.0438:[C4H6O2]+H+;95.0854:[C7H10]+H+;105.0707:[C8H10-H]+;137.0598:[C8H10O2-H]+;137.0945:[C9H12O]+H+;169.123:[C10H16O2]+H+;193.1221:[C12H18O2-H]+;194.1256:[C12H18O2]+ UHFFFAOYSA OMLRDKBURRKDJF 176.08298480080285 43.0183_22.3;57.0689_39.1;71.049_22.3;87.0438_30.4;95.0854_27.7;105.0707_21.3;137.0598_99.9;137.0945_20.0;169.123_23.6;193.1221_999.0;194.1256_95.4 11 23 989 989_CNP0313363 0.590708400168689 0.6729023894619308 InChI=1S/C16H24O2/c1-10(2)16(17)7-6-11(3)13-9-15(18-5)12(4)8-14(13)16/h8-11,17H,6-7H2,1-5H3 1044.0;1672.0;696.0;796.0;696.0;796.0;1772.0;1256.0;2020.0;1044.0;2020.0;1572.0 2 43.0183:[C]([C])[O];57.0689:[C][C][C][C];71.049:[C]([C])([C])[C][O];79.0229:[c]([c])c([c])O[C];91.0561:c1([C])[c][c][c][c][c]1;95.0854:[C][C][C]([C])[c][c][c];105.0327:[c]1[c][c][c][c]c1O[C];105.0707:[C][C][C]([C])c([c])[c][c];137.0945:[C]1[C][C]([C])[c][c]C1([C][C])[O];169.123:[C]([C])([C])[C]([c][c]c([C])[c]O[C])[O];193.1221:[C]([C])([C])[C](c1[c]c([C])c([c][c]1)O[C])[O];194.1256:[C]([C])([C])[C](c1[c]c([C])c([c][c]1)O[C])[O] 248.177630008 CNP0305330 C16H24O2 43.0183:[C2H3O]+;57.0689:[C4H8]+H+;71.049:[C4H8O-H]+;79.0229:[C5H5O-2H]+;91.0561:[C7H4+2H]+H+;95.0854:[C7H9+H]+H+;105.0327:[C7H5O]+;105.0707:[C8H10-H]+;137.0945:[C9H13O]+;169.123:[C10H15O2+H]+H+;193.1221:[C12H16O2]+H+;194.1256:[C12H16O2+H]+H+ UHFFFAOYSA HGNDGYPWLHDLPF 174.07503420113974 43.0183_22.3;57.0689_39.1;71.049_22.3;79.0229_18.2;91.0561_20.4;95.0854_27.7;105.0327_27.2;105.0707_21.3;137.0945_20.0;169.123_23.6;193.1221_999.0;194.1256_95.4 12 23 989 989_CNP0305330 0.5615792188936981 0.6725017666146919 InChI=1S/C16H24O2/c1-10-5-7-15(4)9-12-11(13(17)18)6-8-16(10,12)14(15,2)3/h10H,5-9H2,1-4H3,(H,17,18) 1756.0;1520.0;696.0;696.0;1803.0;796.0;1060.0;1492.0;1392.0 2 43.0183:[C]([C])=O;57.0689:[C][C][C][C];71.049:[C][C][C][C][O];87.0438:[C][C][C]C(=O)[O];95.0854:[C]([C])([C])[C][C]([C])[C];137.0598:[C]1[C]C(=[C][C]1[C][C])C(=O)[O];169.123:[C]([C][C]C(=O)[O])[C]([C][C])[C]([C])[C];193.1221:[C]1[C]C(=C2[C][C]([C])C([C])([C])[C]12)C(=O)[O];194.1256:[C]1[C]C(=C2[C][C]([C])C([C])([C])[C]12)C(=O)[O] 248.177630008 CNP0160188 C16H24O2 43.0183:[C2O+2H]+H+;57.0689:[C4H8]+H+;71.049:[C4H5O+H]+H+;87.0438:[C4H5O2+H]+H+;95.0854:[C7H12-H]+;137.0598:[C8H9O2]+;169.123:[C10H15O2+H]+H+;193.1221:[C12H16O2]+H+;194.1256:[C12H16O2+H]+H+ UHFFFAOYSA WWZTYXORWVAPSU 173.9713959366202 43.0183_22.3;57.0689_39.1;71.049_22.3;87.0438_30.4;95.0854_27.7;137.0598_99.9;169.123_23.6;193.1221_999.0;194.1256_95.4 9 23 989 989_CNP0160188 0.9446825915539644 0.6725017666146919 InChI=1S/C16H24O2/c1-10-4-5-11-6-7-13-12(14(17)18)8-9-16(10,13)15(11,2)3/h10-11H,4-9H2,1-3H3,(H,17,18) 1756.0;1520.0;696.0;696.0;1803.0;796.0;1060.0;1492.0;1392.0 2 43.0183:[C]([C])=O;57.0689:[C][C][C][C];71.049:[C][C][C][C][O];87.0438:[C][C][C]C(=O)[O];95.0854:[C]([C])([C])[C][C]([C])[C];137.0598:[C]1[C]C(=[C][C]1[C][C])C(=O)[O];169.123:[C]([C][C]C(=O)[O])[C]([C][C])[C]([C])[C];193.1221:[C]1[C][C]C([C])([C])[C]2[C][C]C(=C12)C(=O)[O];194.1256:[C]1[C][C]C([C])([C])[C]2[C][C]C(=C12)C(=O)[O] 248.177630008 CNP0226190 C16H24O2 43.0183:[C2O+2H]+H+;57.0689:[C4H8]+H+;71.049:[C4H5O+H]+H+;87.0438:[C4H5O2+H]+H+;95.0854:[C7H12-H]+;137.0598:[C8H9O2]+;169.123:[C10H15O2+H]+H+;193.1221:[C12H16O2]+H+;194.1256:[C12H16O2+H]+H+ UHFFFAOYSA HZJCTVZGABWKAW 173.9713959366202 43.0183_22.3;57.0689_39.1;71.049_22.3;87.0438_30.4;95.0854_27.7;137.0598_99.9;169.123_23.6;193.1221_999.0;194.1256_95.4 9 23 989 989_CNP0226190 0.944367995311849 0.6672139420613628 InChI=1S/C16H24O2/c1-11-6-9-15(13(17)18-4)12(2)10-14(3)7-5-8-16(11,14)15/h10-11H,5-9H2,1-4H3 1091.0;1492.0;696.0;696.0;796.0;1492.0;1392.0;1492.0 2 43.0183:O([C])[C];57.0689:[C][C][C][C];87.0438:[C]([C])C(=O)O[C];95.0854:[C]([C])[C]([C])[C]=[C][C];137.0598:C([C])(=[C][C][C])[C]C(=O)O[C];169.123:[C]([C])[C]([C]([C])[C])[C]([C])C(=O)O[C];193.1221:[C]1[C][C][C]2C1([C])[C]=C([C])[C]2C(=O)O[C];194.1256:[C]1[C][C][C]2C1([C])[C]=C([C])[C]2C(=O)O[C] 248.177630008 CNP0231287 C16H24O2 43.0183:[C2H3O]+;57.0689:[C4H8]+H+;87.0438:[C4H5O2+H]+H+;95.0854:[C7H11]+;137.0598:[C8H10O2-H]+;169.123:[C10H15O2+H]+H+;193.1221:[C12H16O2]+H+;194.1256:[C12H16O2+H]+H+ UHFFFAOYSA TVCZZGHOJYZDQA 172.6034735538413 43.0183_22.3;57.0689_39.1;87.0438_30.4;95.0854_27.7;137.0598_99.9;169.123_23.6;193.1221_999.0;194.1256_95.4 8 23 989 989_CNP0231287 0.8000669261982611 0.6664337060606794 InChI=1S/C16H24O2/c1-2-16(8-6-4-3-5-7-9-16)13-10-14(17)12-15(18)11-13/h10-12,17-18H,2-9H2,1H3 1224.0;696.0;696.0;796.0;1584.0;1244.0;2120.0;1144.0;1920.0 2 43.0183:[c]([c])[O];57.0689:[C]([C])[C][C];79.0229:[c]([c])[c]c([c])[O];95.0854:[C]([C])[C]([C][C][C])[C];105.0707:[C]([C])C([C])([C])c([c])[c];137.0598:c1([c]c([c]c([c]1)[O])[O])[C][C];137.0945:[C]([C])C([C][C])([C])[c][c][c][O];193.1221:[C]([C])[C]([C][C][C])c1[c]c([c]c([c]1)[O])[O];194.1256:[C]([C])[C]([C][C][C])c1[c]c([c]c([c]1)[O])[O] 248.177630008 CNP0081576 C16H24O2 43.0183:[C2H2O]+H+;57.0689:[C4H8]+H+;79.0229:[C5H3O]+;95.0854:[C7H13-2H]+;105.0707:[C8H11-2H]+;137.0598:[C8H7O2+H]+H+;137.0945:[C9H13O]+;193.1221:[C12H16O2]+H+;194.1256:[C12H16O2+H]+H+ UHFFFAOYSA ZDVJOPJZZHMSFL 172.40163208228327 43.0183_22.3;57.0689_39.1;79.0229_18.2;95.0854_27.7;105.0707_21.3;137.0598_99.9;137.0945_20.0;193.1221_999.0;194.1256_95.4 9 23 989 989_CNP0081576 0.5688296375567441 0.6603486128422188 InChI=1S/C16H24O2/c1-9(2)16-13-6-11(4)15(18-5)8-12(13)10(3)7-14(16)17/h6,8-10,14,16-17H,7H2,1-5H3 796.0;2284.0;696.0;796.0;696.0;796.0;1772.0;1256.0;2020.0;1044.0;1572.0 2 43.0183:[C]([C])[O];57.0689:[C]([C])([C])[C];71.049:[C]([C])[C][C][O];79.0229:[c]([c])c([c])O[C];91.0561:c1([C])[c][c][c][c][c]1;95.0854:[C]([C])([C])[C]c([c])[c];105.0327:[c]1[c][c][c][c]c1O[C];137.0945:[C]([C])[C]1[c][c][C]([C])[C][C]1[O];169.123:[C]([C])([C][C][O])[c][c]c([c][C])O[C];193.1221:[C]([C])([C][C][O])c1[c]c(c([C])[c][c]1)O[C];194.1256:[C]([C])([C][C][O])c1[c]c(c([C])[c][c]1)O[C] 248.177630008 CNP0262545 C16H24O2 43.0183:[C2H4O-H]+;57.0689:[C4H8]+H+;71.049:[C4H8O-H]+;79.0229:[C5H5O-2H]+;91.0561:[C7H4+2H]+H+;95.0854:[C7H9+H]+H+;105.0327:[C7H5O]+;137.0945:[C9H13O]+;169.123:[C10H15O2+H]+H+;193.1221:[C12H16O2]+H+;194.1256:[C12H16O2+H]+H+ UHFFFAOYSA SGRUYFUVJPWQIO 170.8274619995055 43.0183_22.3;57.0689_39.1;71.049_22.3;79.0229_18.2;91.0561_20.4;95.0854_27.7;105.0327_27.2;137.0945_20.0;169.123_23.6;193.1221_999.0;194.1256_95.4 11 23 989 989_CNP0262545 0.5554781041188902 0.6478821232691498 InChI=1S/C16H24O2/c1-15(2)7-4-5-12-9-13(14(17)18-3)11-6-8-16(12,15)10-11/h9,11-12H,4-8,10H2,1-3H3 1091.0;696.0;696.0;1639.0;796.0;1492.0;1044.0;1492.0 2 43.0183:O([C])[C];57.0689:[C]([C])([C])[C];71.049:[C](=[C])[C]O[C];95.0854:[C]([C])C([C])([C])[C][C];105.0707:[C]1[C][C]2[C][C]1[C][C]=[C]2;137.0598:[C]([C])C(=[C][C][C])C(=O)O[C];193.1221:[C]([C])[C]1[C]=C([C]2[C][C][C]1[C]2)C(=O)O[C];194.1256:[C]([C])[C]1[C]=C([C]2[C][C][C]1[C]2)C(=O)O[C] 248.177630008 CNP0325691 C16H24O2 43.0183:[C2H3O]+;57.0689:[C4H8]+H+;71.049:[C4H4O+2H]+H+;95.0854:[C7H12-H]+;105.0707:[C8H9]+;137.0598:[C8H10O2-H]+;193.1221:[C12H16O2]+H+;194.1256:[C12H16O2+H]+H+ UHFFFAOYSA KXVGGKMDZZTNEJ 167.60247033238508 43.0183_22.3;57.0689_39.1;71.049_22.3;95.0854_27.7;105.0707_21.3;137.0598_99.9;193.1221_999.0;194.1256_95.4 8 23 989 989_CNP0325691 0.876046812054829 0.6465105993431491 InChI=1S/C16H24O2/c1-11-6-5-8-16(3)9-7-13(10-14(11)16)12(2)15(17)18-4/h13-14H,1-2,5-10H2,3-4H3 1144.0;1091.0;1144.0;796.0;1191.0;696.0;1156.0;448.0;1244.0;1044.0;1244.0 2 43.0183:O([C])[C];57.0689:[C][C][C][C];71.049:[C](=[C])[C]O[C];79.0229:C(=[C])([C][C])[C]=O;87.0438:[C](=[C])C(=O)O[C];91.0561:[C]1[C][C][C][C]C1=[C];95.0854:[C]1[C][C][C][C][C]1[C];105.0707:[C]1[C][C][C]([C])[C]C1=[C];169.123:[C]([C][C]([C])C(=[C])C(=O)O[C])[C][C];193.1221:[C]1[C][C]([C][C]C1([C])[C])C(=[C])C(=O)O[C];194.1256:[C]1[C][C]([C][C]C1([C])[C])C(=[C])C(=O)O[C] 248.177630008 CNP0321355 C16H24O2 43.0183:[C2H3O]+;57.0689:[C4H7+H]+H+;71.049:[C4H5O+H]+H+;79.0229:[C5H4O-H]+;87.0438:[C4H5O2+H]+H+;91.0561:[C7H9-2H]+;95.0854:[C7H11]+;105.0707:[C8H11-2H]+;169.123:[C10H15O2+H]+H+;193.1221:[C12H18O2-H]+;194.1256:[C12H18O2]+ UHFFFAOYSA WQPKMCCPWWJBMZ 167.24766690462914 43.0183_22.3;57.0689_39.1;71.049_22.3;79.0229_18.2;87.0438_30.4;91.0561_20.4;95.0854_27.7;105.0707_21.3;169.123_23.6;193.1221_999.0;194.1256_95.4 11 23 989 989_CNP0321355 0.7174618448639712 0.6412020237476487 InChI=1S/C16H24O2/c1-9-5-6-13(17)16(4)8-7-12-10(2)11(3)18-15(12)14(9)16/h5,10,12-15,17H,3,6-8H2,1-2,4H3 708.0;1404.0;1492.0;796.0;708.0;696.0;1244.0;1404.0;1156.0;796.0 2 43.0183:[C](=[C])[O];57.0689:[C]([C])[C][C];71.049:[C]([C])C(=[C])[O];79.0229:C1(=[C])[C][C][C]O1;95.0854:[C][C][C][C]([C])[C]=[C];105.0707:[C]1[C]=C([C])[C][C]([C])[C]1;137.0945:[C]1[C]=C([C])[C]C([C])([C])[C]1[O];169.123:[C]([C][C][C]([C])C(=[C])[O])[C]([C])[C][O];193.1221:[C]1[C][C]2[C]([C])C(=[C])O[C]2[C]C1([C])[C][O];194.1256:[C]1[C][C]2[C]([C])C(=[C])O[C]2[C]C1([C])[C][O] 248.177630008 CNP0374596 C16H24O2 43.0183:[C2H2O]+H+;57.0689:[C4H7+H]+H+;71.049:[C4H6O]+H+;79.0229:[C5H5O-2H]+;95.0854:[C7H11]+;105.0707:[C8H10-H]+;137.0945:[C9H14O-H]+;169.123:[C10H16O2]+H+;193.1221:[C12H18O2-H]+;194.1256:[C12H18O2]+ UHFFFAOYSA STIYXYABWPDGCS 165.8743763756937 43.0183_22.3;57.0689_39.1;71.049_22.3;79.0229_18.2;95.0854_27.7;105.0707_21.3;137.0945_20.0;169.123_23.6;193.1221_999.0;194.1256_95.4 10 23 989 989_CNP0374596 0.6345970783008029 0.6399274141925677 InChI=1S/C16H24O2/c1-11(15(17)18-4)6-5-9-16(3)12(2)13-7-8-14(16)10-13/h6,13-14H,2,5,7-10H2,1,3-4H3 1091.0;896.0;1355.0;908.0;612.0;1244.0;696.0;796.0;1244.0;1539.0;1492.0;1044.0;1044.0 2 43.0183:O([C])[C];57.0689:[C]([C])=[C][C];71.049:[C]([C])[C]O[C];79.0229:[C]([C])=C([C])[C]=O;87.0438:[C]([C])C(=O)O[C];91.0561:C1(=[C])[C][C][C][C]1[C];95.0854:[C]1[C][C]([C][C]1)[C]=[C];105.0707:[C]1[C][C]2[C][C]1[C]C2=[C];137.0598:[C]([C][C][C][C])=[C]C(=O)O[C];137.0945:[C]([C][C][C][C])=C([C])[C]O[C];169.123:[C]([C][C][C]([C])[C])=C([C])C(=O)O[C];193.1221:[C]([C][C]C([C])([C]=[C])[C])=C([C])C(=O)O[C];194.1256:[C]([C][C]C([C])([C]=[C])[C])=C([C])C(=O)O[C] 248.177630008 CNP0289224 C16H24O2 43.0183:[C2H3O]+;57.0689:[C4H6+2H]+H+;71.049:[C4H6O]+H+;79.0229:[C5H5O-2H]+;87.0438:[C4H6O2]+H+;91.0561:[C7H9-2H]+;95.0854:[C7H10]+H+;105.0707:[C8H10-H]+;137.0598:[C8H11O2-2H]+;137.0945:[C9H14O-H]+;169.123:[C10H15O2+H]+H+;193.1221:[C12H17O2]+;194.1256:[C12H17O2]+H+ UHFFFAOYSA WUOSCGIEMBSQHH 165.54464400236802 43.0183_22.3;57.0689_39.1;71.049_22.3;79.0229_18.2;87.0438_30.4;91.0561_20.4;95.0854_27.7;105.0707_21.3;137.0598_99.9;137.0945_20.0;169.123_23.6;193.1221_999.0;194.1256_95.4 13 23 989 989_CNP0289224 0.7416184208617779 0.6387187303923405 InChI=1S/C16H24O2/c1-11-6-5-8-16(3)9-7-13(10-14(11)16)12(2)15(17)18-4/h13H,2,5-10H2,1,3-4H3 1091.0;1144.0;1060.0;960.0;1191.0;960.0;1156.0;448.0;1244.0;1144.0;1244.0;1408.0 2 43.0183:O([C])[C];57.0689:[C]([C])[C][C];71.049:[C](=[C])[C]O[C];79.0229:C(=[C])([C][C])[C]=O;87.0438:[C](=[C])C(=O)O[C];91.0561:[C]1[C][C][C]([C])[C]=[C]1;95.0854:[C]1[C][C][C]([C])[C]=[C]1;105.0707:[C]1[C][C][C]([C])C([C])=[C]1;137.0598:C(=[C])([C]([C])[C][C])C(=O)O[C];169.123:[C]([C][C]([C])C(=[C])C(=O)O[C])[C][C];193.1221:[C]1[C][C]([C][C]C1([C])[C])C(=[C])C(=O)O[C];194.1256:[C]1[C][C]([C][C]C1([C])[C])C(=[C])C(=O)O[C] 248.177630008 CNP0425554 C16H24O2 43.0183:[C2H3O]+;57.0689:[C4H7+H]+H+;71.049:[C4H5O+H]+H+;79.0229:[C5H4O-H]+;87.0438:[C4H5O2+H]+H+;91.0561:[C7H9-2H]+;95.0854:[C7H9+H]+H+;105.0707:[C8H11-2H]+;137.0598:[C8H10O2-H]+;169.123:[C10H15O2+H]+H+;193.1221:[C12H17O2]+;194.1256:[C12H17O2]+H+ UHFFFAOYSA OWZSHJKGKHTKDS 165.2319661501893 43.0183_22.3;57.0689_39.1;71.049_22.3;79.0229_18.2;87.0438_30.4;91.0561_20.4;95.0854_27.7;105.0707_21.3;137.0598_99.9;169.123_23.6;193.1221_999.0;194.1256_95.4 12 23 989 989_CNP0425554 0.832192217347861 0.6319040358233581 InChI=1S/C16H24O2/c1-10-6-7-11-13-12(10)15(11,2)8-5-9-16(13,3)14(17)18-4/h6,11-13H,5,7-9H2,1-4H3 1091.0;1392.0;1144.0;796.0;1256.0;696.0;696.0;1856.0;1392.0;1044.0 2 43.0183:O([C])[C];57.0689:[C]([C])[C][C];71.049:[C]([C])([C])[C]=O;87.0438:[C]([C])C(=O)O[C];91.0561:[C]([C])[C]1[C][C][C]1[C];95.0854:C([C])(=[C])[C][C]([C])[C];105.0707:[C]1[C]=[C][C]2[C][C]1[C]2[C];169.123:[C][C][C]C([C])([C][C][C])C(=O)O[C];193.1221:[C]1[C][C]C([C])([C]2[C]C1([C])[C]2)C(=O)O[C];194.1256:[C]1[C][C]C([C])([C]2[C]C1([C])[C]2)C(=O)O[C] 248.177630008 CNP0380966 C16H24O2 43.0183:[C2H3O]+;57.0689:[C4H7+H]+H+;71.049:[C4H4O+2H]+H+;87.0438:[C4H6O2]+H+;91.0561:[C7H9-2H]+;95.0854:[C7H10]+H+;105.0707:[C8H9]+;169.123:[C10H16O2]+H+;193.1221:[C12H18O2-H]+;194.1256:[C12H18O2]+ UHFFFAOYSA GQYHCMVIRLJKJY 163.46905341760927 43.0183_22.3;57.0689_39.1;71.049_22.3;87.0438_30.4;91.0561_20.4;95.0854_27.7;105.0707_21.3;169.123_23.6;193.1221_999.0;194.1256_95.4 10 23 989 989_CNP0380966 0.7983153767289045 0.622150551901699 InChI=1S/C12H28O3Si/c1-9(11(14)10(2)13)8-15-16(6,7)12(3,4)5/h9-11,13-14H,8H2,1-7H3 318.0;418.0;808.0;796.0;866.0 2 57.0689:[C]([C])([C])[C];71.049:[C]([C])([C])[C][O];87.0438:[C]([C])([C]([C])[O])[O];91.0561:O([C])[Si]([C])[C];193.1221:[C]([C])([C]O[Si]([C])[C])[C]([C]([C])[O])[O] 248.180771286 CNP0336216 C12H28O3Si 57.0689:[C4H9]+;71.049:[C4H8O-H]+;87.0438:[C4H8O2-H]+;91.0561:[C3H8OSi+2H]+H+;193.1221:[C8H19O3Si+H]+H+ UHFFFAOYSA MHYJCJBCANXJND 160.94589690363003 57.0689_39.1;71.049_22.3;87.0438_30.4;91.0561_20.4;193.1221_999.0 5 23 989 989_CNP0336216 0.4988040301913952 0.6140197023784763 InChI=1S/C16H24O2/c1-5-12-10-13(17)11-16(12,4)14(2)6-8-15(3,18)9-7-14/h6,8,10,18H,5,7,9,11H2,1-4H3 696.0;1144.0;696.0;796.0;696.0;1244.0;1044.0;908.0;1044.0 2 43.0183:[C]([C])=O;57.0689:[C][C][C][C];71.049:[C](=[C])[C]([C])[O];79.0229:[C]([C])=[C]C([C])=O;95.0854:[C]([C])C(=[C])[C]([C])[C];105.0707:[C]1=[C][C]([C])[C][C][C]1[C];137.0945:[C]1=[C][C]([C][C]C1([C])[O])[C][C];193.1221:[C]1=[C]C([C])([C][C]C1([C])[O])[C]([C])[C][C]=O;194.1256:[C]1=[C]C([C])([C][C]C1([C])[O])[C]([C])[C][C]=O 248.177630008 CNP0338539 C16H24O2 43.0183:[C2H2O]+H+;57.0689:[C4H7+H]+H+;71.049:[C4H6O]+H+;79.0229:[C5H5O-2H]+;95.0854:[C7H11]+;105.0707:[C8H11-2H]+;137.0945:[C9H13O]+;193.1221:[C12H18O2-H]+;194.1256:[C12H18O2]+ UHFFFAOYSA PMKBLBAZMBIJRX 158.84250430017815 43.0183_22.3;57.0689_39.1;71.049_22.3;79.0229_18.2;95.0854_27.7;105.0707_21.3;137.0945_20.0;193.1221_999.0;194.1256_95.4 9 23 989 989_CNP0338539 0.93569567304597 0.5723390351417227 InChI=1S/C16H24O2/c1-10(14(17)18-4)6-5-7-15(2)11-8-12-13(9-11)16(12,15)3/h6,11-13H,5,7-9H2,1-4H3 1091.0;1144.0;896.0;1355.0;1492.0;908.0;1144.0;612.0;696.0;796.0;1244.0;1539.0 2 43.0183:O([C])[C];57.0689:[C]([C])=[C][C];71.049:[C]([C])[C]O[C];79.0229:[C]([C])=C([C])[C]=O;87.0438:[C]([C])C(=O)O[C];95.0854:[C]1[C][C]2[C]([C]1)[C]2[C];105.0707:[C]12[C][C]3[C]([C]1)C3([C])[C]2;137.0598:[C]([C][C][C][C])=[C]C(=O)O[C];137.0945:[C]([C][C][C][C])=C([C])[C]O[C];169.123:[C]([C][C][C]([C])[C])=C([C])C(=O)O[C];193.1221:[C]([C][C]C([C])([C])[C][C])=C([C])C(=O)O[C];194.1256:[C]([C][C][C]([C])[C]([C])[C])=C([C])C(=O)O[C] 248.177630008 CNP0121318 C16H24O2 43.0183:[C2H3O]+;57.0689:[C4H6+2H]+H+;71.049:[C4H6O]+H+;79.0229:[C5H5O-2H]+;87.0438:[C4H6O2]+H+;95.0854:[C7H10]+H+;105.0707:[C8H10-H]+;137.0598:[C8H11O2-2H]+;137.0945:[C9H14O-H]+;169.123:[C10H15O2+H]+H+;193.1221:[C12H18O2-H]+;194.1256:[C12H19O2-H]+ UHFFFAOYSA CAMIEFGQPJUXLQ 148.06001387007888 43.0183_22.3;57.0689_39.1;71.049_22.3;79.0229_18.2;87.0438_30.4;95.0854_27.7;105.0707_21.3;137.0598_99.9;137.0945_20.0;169.123_23.6;193.1221_999.0;194.1256_95.4 12 23 989 989_CNP0121318 0.7197397314066526 0.5556109022096763 InChI=1S/C16H24O2/c1-10-12-5-6-13(14(17)18-4)16(12)8-7-11(9-16)15(10,2)3/h11-13H,1,5-9H2,2-4H3 1091.0;1492.0;1492.0;1156.0;1256.0;1256.0;696.0;1392.0;1592.0 2 43.0183:O([C])[C];57.0689:[C]([C])([C])[C];71.049:[C]([C])[C][C]=O;87.0438:[C]([C])C(=O)O[C];95.0854:[C](=[C])C([C])([C])[C][C];137.0598:[C]1[C][C][C][C]1[C]C(=O)O[C];169.123:[C]([C])C([C])([C][C])[C]([C])C(=O)O[C];193.1221:[C]1[C][C]([C]=[C])C2([C][C][C][C]2)[C]1C(=O)[O];194.1256:[C]1[C][C]([C]=[C])C2([C][C][C][C]2)[C]1C(=O)[O] 248.177630008 CNP0270729 C16H24O2 43.0183:[C2H3O]+;57.0689:[C4H7+H]+H+;71.049:[C4H4O+2H]+H+;87.0438:[C4H6O2]+H+;95.0854:[C7H11]+;137.0598:[C8H11O2-2H]+;169.123:[C10H15O2+H]+H+;193.1221:[C12H15O2+H]+H+;194.1256:[C12H15O2+2H]+H+ UHFFFAOYSA DZVKVIGAEDEAIN 143.7325655538444 43.0183_22.3;57.0689_39.1;71.049_22.3;87.0438_30.4;95.0854_27.7;137.0598_99.9;169.123_23.6;193.1221_999.0;194.1256_95.4 9 23 989 989_CNP0270729 0.6747988728108736 0.5460839816183249 InChI=1S/C16H24O2/c1-9-13-6-12-5-11(8-17)10(2)16(13,7-14(9)18)15(12,3)4/h10-12,17H,5-8H2,1-4H3 696.0;1392.0;1144.0;796.0;1044.0;1044.0;1492.0;1392.0 2 43.0183:[C]([C])=O;57.0689:[C]([C])[C][C];71.049:[C]([C])[C][C][O];95.0854:[C]([C])[C]([C])[C]([C])[C];137.0945:C([C])(=[C][C][C][C]([C])[C])[C]=O;169.123:[C]([C])([C][C][O])[C]([C][C]=O)[C]([C])[C];193.1221:C1([C])=C([C])[C]([C]C1=O)[C]([C])[C]([C])[C][O];194.1256:C1([C])=C([C])[C]([C]C1=O)[C]([C])[C]([C])[C][O] 248.177630008 CNP0097190 C16H24O2 43.0183:[C2H2O]+H+;57.0689:[C4H7+H]+H+;71.049:[C4H8O-H]+;95.0854:[C7H12-H]+;137.0945:[C9H12O]+H+;169.123:[C10H16O2]+H+;193.1221:[C12H17O2]+;194.1256:[C12H17O2]+H+ UHFFFAOYSA QLKMKDGIDUBDHJ 141.26801935257868 43.0183_22.3;57.0689_39.1;71.049_22.3;95.0854_27.7;137.0945_20.0;169.123_23.6;193.1221_999.0;194.1256_95.4 8 23 989 989_CNP0097190 0.8962945920707106 0.5375410209991096 InChI=1S/C16H24O2/c1-9-5-14-6-10(2)16(18)12(4)15(14)8-13(9)7-11(3)17/h5,8,10-12,16-18H,6-7H2,1-4H3 796.0;2120.0;2384.0;796.0;1144.0;1244.0;1144.0;1684.0;1144.0;1224.0 2 43.0183:[C]([C])[O];57.0689:[C]([C])[C][c];71.049:[C]([C])([C])[C][O];91.0561:c1([C])[c][c][c][c][c]1;95.0854:[c]([C])c([C][C][C])[c];105.0707:c1([C])[c][c][c][c]c1[C];137.0945:[C]1([C])[C]c([c])[c][C]([C])[C]1[O];169.123:[C]([C])([C][c][c]c([C]([C])[C][O])[c])[O];193.1221:[c]1[c][c]c([c]c1[C][C]([C])[O])[C]([C])[C][O];194.1256:[c]1[c][c]c([c]c1[C][C]([C])[O])[C]([C])[C][O] 248.177630008 CNP0072621 C16H24O2 43.0183:[C2H4O-H]+;57.0689:[C4H6+2H]+H+;71.049:[C4H8O-H]+;91.0561:[C7H5+H]+H+;95.0854:[C7H9+H]+H+;105.0707:[C8H7+H]+H+;137.0945:[C9H13O]+;169.123:[C10H14O2+2H]+H+;193.1221:[C12H15O2+H]+H+;194.1256:[C12H15O2+2H]+H+ UHFFFAOYSA JHDZFWRABRBPFB 139.05801655684178 43.0183_22.3;57.0689_39.1;71.049_22.3;91.0561_20.4;95.0854_27.7;105.0707_21.3;137.0945_20.0;169.123_23.6;193.1221_999.0;194.1256_95.4 10 23 989 989_CNP0072621 0.5025167133838755 0.5363174430776599 InChI=1S/C16H24O2/c1-14-8-4-5-10-9-15(14,2)16(17)11(13(10)14)6-7-12(16)18-3/h6-7,10-13,17H,4-5,8-9H2,1-3H3 796.0;1756.0;696.0;1144.0;1244.0;1156.0;1392.0;1392.0;1492.0 2 43.0183:O([C])[C];57.0689:[C]([C])[C][C];71.049:[C](=[C])[C]O[C];79.0229:[C]1=[C][C][C]([C]1)[O];87.0438:[C]([C])([C]O[C])[O];95.0854:[C]([C])[C]([C])[C][C][C];137.0598:[C]1=[C][C]([C][C])[C]([C]1O[C])[O];193.1221:[C]1=[C][C]2[C]3[C][C]C([C])([C]3)C2([C]1O[C])[O];194.1256:[C]1=[C][C]2[C]3[C][C]C([C])([C]3)C2([C]1O[C])[O] 248.177630008 CNP0096660 C16H24O2 43.0183:[C2H4O-H]+;57.0689:[C4H7+H]+H+;71.049:[C4H6O]+H+;79.0229:[C5H4O-H]+;87.0438:[C4H6O2]+H+;95.0854:[C7H11]+;137.0598:[C8H10O2-H]+;193.1221:[C12H15O2+H]+H+;194.1256:[C12H15O2+2H]+H+ UHFFFAOYSA RVTBEMIQJSHHIE 138.7414857020555 43.0183_22.3;57.0689_39.1;71.049_22.3;79.0229_18.2;87.0438_30.4;95.0854_27.7;137.0598_99.9;193.1221_999.0;194.1256_95.4 9 23 989 989_CNP0096660 0.6100327577790975 0.5335108700023417 InChI=1S/C16H24O2/c1-11(8-9-17)13-5-4-12-6-7-15(18)16(2,3)14(12)10-13/h6,8,10,13,15,17-18H,4-5,7,9H2,1-3H3 712.0;1256.0;348.0;1144.0;1244.0;1856.0;1044.0;1056.0;1044.0;696.0 2 43.0183:[C]([C])[O];57.0689:[C]([C])([C])[C];71.049:[C]([C]=[C][C])[O];79.0229:[C]([C]=[C][C])[C][O];91.0561:[C]1[C]C(=[C])[C]=[C][C]1;95.0854:[C]([C])[C]C([C])=[C][C];105.0707:[C]1[C]C(=[C][C])[C]=[C][C]1;137.0945:[C]1[C]=[C]C(=[C])C([C])([C])[C]1[O];193.1221:[C]1[C]C(=[C][C][C][O])[C]=[C][C]1[C]=[C][C][O];194.1256:[C]1[C]C(=[C][C][C][O])[C]=[C][C]1[C]=[C][C][O] 248.177630008 CNP0072474 C16H24O2 43.0183:[C2H4O-H]+;57.0689:[C4H6+2H]+H+;71.049:[C4H7O]+;79.0229:[C5H5O-2H]+;91.0561:[C7H7]+;95.0854:[C7H10]+H+;105.0707:[C8H9]+;137.0945:[C9H12O]+H+;193.1221:[C12H15O2+H]+H+;194.1256:[C12H15O2+2H]+H+ UHFFFAOYSA YOAXHSPUOPMCPG 138.01544532573186 43.0183_22.3;57.0689_39.1;71.049_22.3;79.0229_18.2;91.0561_20.4;95.0854_27.7;105.0707_21.3;137.0945_20.0;193.1221_999.0;194.1256_95.4 10 23 989 989_CNP0072474 0.6388343694863545 0.512166554720163 InChI=1S/C16H24O2/c1-18-16(17)14-10-5-3-2-4-7-11-15-12-8-6-9-13-15/h6,8-9,12-13H,2-5,7,10-11,14H2,1H3 808.0;1584.0;696.0;808.0;1684.0;1584.0;348.0;348.0;1572.0;348.0;908.0 2 43.0183:[C]([C])=O;57.0689:[C]([C])[C][C];71.049:[C]([C])[C][C]=O;87.0438:[C]([C])C(=O)O[C];91.0561:[c]1[c][c][c]c([C])[c]1;95.0854:[C]([C])[C][C][c][c][c];105.0707:[c]1[c][c][c]c([C][C])[c]1;137.0945:[C]([C][C][C][C])[C][C][C][C]=O;169.123:[C]([C][C][C][C][c])[C][C][C]C(=O)[O];193.1221:[C]([C][C][C][C][c][c][c])[C][C][C]C(=O)[O];194.1256:[C]([C][C][C][C][c][c][c])[C][C][C]C(=O)[O] 248.177630008 CNP0166309 C16H24O2 43.0183:[C2HO+H]+H+;57.0689:[C4H8]+H+;71.049:[C4H5O+H]+H+;87.0438:[C4H7O2]+;91.0561:[C7H7]+;95.0854:[C7H10]+H+;105.0707:[C8H9]+;137.0945:[C9H15O-2H]+;169.123:[C10H16O2]+H+;193.1221:[C12H18O2-H]+;194.1256:[C12H18O2]+ UHFFFAOYSA QIDSVRONUDDBDA 132.49382365974822 43.0183_22.3;57.0689_39.1;71.049_22.3;87.0438_30.4;91.0561_20.4;95.0854_27.7;105.0707_21.3;137.0945_20.0;169.123_23.6;193.1221_999.0;194.1256_95.4 11 23 989 989_CNP0166309 0.5236081506199299 0.5084127358299317 InChI=1S/C16H24O2/c1-14-8-4-5-10-9-12(14)11-6-7-13(18-3)16(11,17)15(10,14)2/h6-7,10-13,17H,4-5,8-9H2,1-3H3 796.0;1756.0;696.0;1144.0;1244.0;1156.0;1656.0;1492.0;1492.0 2 43.0183:O([C])[C];57.0689:[C]([C])[C][C];71.049:[C](=[C])[C]O[C];79.0229:[C]1=[C][C][C]([C]1)[O];87.0438:[C]([C])([C][O])O[C];95.0854:[C][C][C][C]([C])[C][C];137.0945:[C]1[C][C][C]([C])C([C])([C]1)[C][O];193.1221:[C]1=[C][C]2[C]3[C][C]C([C])([C]3)C2([C]1O[C])[O];194.1256:[C]1=[C][C]2[C]3[C][C]C([C])([C]3)C2([C]1O[C])[O] 248.177630008 CNP0276339 C16H24O2 43.0183:[C2H4O-H]+;57.0689:[C4H7+H]+H+;71.049:[C4H6O]+H+;79.0229:[C5H4O-H]+;87.0438:[C4H6O2]+H+;95.0854:[C7H12-H]+;137.0945:[C9H14O-H]+;193.1221:[C12H15O2+H]+H+;194.1256:[C12H15O2+2H]+H+ UHFFFAOYSA GPHREGVQROBXIU 131.52273756771575 43.0183_22.3;57.0689_39.1;71.049_22.3;79.0229_18.2;87.0438_30.4;95.0854_27.7;137.0945_20.0;193.1221_999.0;194.1256_95.4 9 23 989 989_CNP0276339 0.6001610391808663 0.4740500249559293 InChI=1S/C16H24O2/c1-14-6-11-2-3-12(14)8-15(10-17)5-4-13(15)16(18,7-11)9-14/h2-3,11-13,17-18H,4-10H2,1H3 1392.0;1392.0;1756.0;1392.0;1492.0;1392.0;1392.0;1144.0 2 43.0183:[C]([C])[O];57.0689:[C]([C])([C])[C];71.049:[C]([C])[C]([C])[O];95.0854:[C](=[C])[C]C([C])([C])[C];137.0945:[C]1=[C][C]2[C][C]([C][C]([C]2)[O])[C]1;169.123:[C]1[C][C](C1([C])[C][O])C([C][C])([C])[O];193.1221:[C](=[C])[C][C]C1([C][C][C]1C([C])([C])[O])[C][O];194.1256:[C](=[C])[C][C]C1([C][C][C]1C([C])([C])[O])[C][O] 248.177630008 CNP0330817 C16H24O2 43.0183:[C2H2O]+H+;57.0689:[C4H7+H]+H+;71.049:[C4H6O]+H+;95.0854:[C7H10]+H+;137.0945:[C9H11O+H]+H+;169.123:[C10H16O2]+H+;193.1221:[C12H18O2-H]+;194.1256:[C12H18O2]+ UHFFFAOYSA VWXJFXQIBPYSRN 122.63335009590288 43.0183_22.3;57.0689_39.1;71.049_22.3;95.0854_27.7;137.0945_20.0;169.123_23.6;193.1221_999.0;194.1256_95.4 8 23 989 989_CNP0330817 0.6351010463736267 0.1079175337233244 InChI=1S/C16H24O2/c17-16(18)14-10-5-3-1-2-4-7-11-15-12-8-6-9-13-15/h6,8-9,12-13H,1-5,7,10-11,14H2,(H,17,18) 808.0;696.0;808.0;348.0;348.0;896.0;348.0;908.0 2 43.0183:[C]([C])=O;57.0689:[C]([C])[C][C];71.049:[C]([C])[C][C]=O;87.0438:[C]([C])[C]C(=O)[O];91.0561:[c]1[c][c][c]c([C])[c]1;95.0854:[C]([C][C][C][C][C])[C];105.0707:[c]1[c][c][c]c([C][C])[c]1;137.0945:[C]([C][C][C][C][C][C]=O)[C][C] 248.177630008 CNP0142230 C16H24O2 43.0183:[C2HO+H]+H+;57.0689:[C4H8]+H+;71.049:[C4H5O+H]+H+;87.0438:[C4H7O2]+;91.0561:[C7H7]+;95.0854:[C7H13-2H]+;105.0707:[C8H9]+;137.0945:[C9H15O-2H]+ UHFFFAOYSA IISIYJPTBDSIFM 27.917493930749597 43.0183_22.3;57.0689_39.1;71.049_22.3;87.0438_30.4;91.0561_20.4;95.0854_27.7;105.0707_21.3;137.0945_20.0 8 23 989 989_CNP0142230 0.3782337318917994 1.0 InChI=1S/C20H30O6/c1-14(6-5-7-15(2)19(24)26-4)10-11-20(13-18(23)25-3)12-16(21)8-9-17(20)22/h7,10,17,22H,5-6,8-9,11-13H2,1-4H3 696.0 2 109.1005:[C]([C][C]=[C][C])C([C])=[C] 366.20423868 CNP0086589 C20H30O6 109.1005:[C8H12]+H+ UHFFFAOYSA JRCFLZQSHKOCLZ 14.54450367343152 109.1005_570.9 1 5 1001 1001_CNP0086589 0.9946360659091522 1.0 InChI=1S/C20H30O6/c1-14(6-5-7-15(2)19(24)26-4)10-11-20(13-18(23)25-3)12-16(21)8-9-17(20)22/h7,10,16,21H,5-6,8-9,11-13H2,1-4H3 696.0 2 109.1005:[C]([C][C]=[C][C])C([C])=[C] 366.20423868 CNP0086590 C20H30O6 109.1005:[C8H12]+H+ UHFFFAOYSA SMSSMOBWKOFJTJ 14.54450367343152 109.1005_570.9 1 5 1001 1001_CNP0086590 0.9951923965636168 1.0 InChI=1S/C20H30O6/c1-12-6-4-8-13(2)17(23)18-15(14(3)19(24)26-18)10-16(22)20(25,11-21)9-5-7-12/h7-8,15-18,21-23,25H,3-6,9-11H2,1-2H3 696.0 2 109.1005:[C]([C][C]=[C][C])C([C])=[C] 366.20423868 CNP0231255 C20H30O6 109.1005:[C8H12]+H+ UHFFFAOYSA OZILXJUBBKPMRE 14.54450367343152 109.1005_570.9 1 5 1001 1001_CNP0231255 0.9999678957809811 1.0 InChI=1S/C20H30O6/c1-10-6-5-7-12-18(3,11(2)14(21)15(22)19(10,12)4)8-13-20(9-25-20)16(23)17(24)26-13/h6,11-14,16-17,21,23-24H,5,7-9H2,1-4H3 696.0 2 109.1005:[C]=1[C][C][C][C]([C])C1[C] 366.20423868 CNP0326915 C20H30O6 109.1005:[C8H12]+H+ UHFFFAOYSA BHDYBYAEPPUJEJ 14.54450367343152 109.1005_570.9 1 5 1001 1001_CNP0326915 0.9987230002176037 1.0 InChI=1S/C20H30O6/c1-6-17-14(4)8-12(2)7-13(3)9-16(22)10-20(25,11-21)18(23)15(5)19(24)26-17/h8,13,15,17,21,25H,2,6-7,9-11H2,1,3-5H3 696.0 2 109.1005:C(=[C])([C][C][C])[C]=[C][C] 366.20423868 CNP0435541 C20H30O6 109.1005:[C8H12]+H+ UHFFFAOYSA WUNLLCOJYRGHCJ 14.54450367343152 109.1005_570.9 1 5 1001 1001_CNP0435541 1.0 0.991997805716673 InChI=1S/C20H30O6/c1-3-4-7-10-15(21)13-14-17-16(19(24)26-20(17,2)25)11-8-5-6-9-12-18(22)23/h5,8,13-15,21,25H,3-4,6-7,9-12H2,1-2H3,(H,22,23) 708.0 2 109.1005:[C]([C])[C][C][C][C][C]=[C] 366.20423868 CNP0214150 C20H30O6 109.1005:[C8H13]+ UHFFFAOYSA RAQOIYLDXSAKSS 14.428115729282156 109.1005_570.9 1 5 1001 1001_CNP0214150 0.9918524291245435 0.9388521405369096 InChI=1S/C20H30O6/c1-11-6-5-7-12(2)14-8-9-19(4,25-14)17(22)16(21)15-13(3)18(23)26-20(15,24)10-11/h6,12,14,16-17,21-22,24H,5,7-10H2,1-4H3 796.0 2 109.1005:[C]([C][C][C][C])=C([C])[C] 366.20423868 CNP0223027 C20H30O6 109.1005:[C8H14-H]+ UHFFFAOYSA SHOBJUPZMGAMDM 13.655138406848128 109.1005_570.9 1 5 1001 1001_CNP0223027 0.9545833211183994 0.9388521405369096 InChI=1S/C20H30O6/c1-11-6-5-7-12(2)14-8-9-19(3,26-14)17(22)16-15(13(21)10-11)20(4,24)18(23)25-16/h6,12,14-17,22,24H,5,7-10H2,1-4H3 796.0 2 109.1005:[C]([C][C][C][C])=C([C])[C] 366.20423868 CNP0264573 C20H30O6 109.1005:[C8H14-H]+ UHFFFAOYSA XZOFNDHIXPGCJU 13.655138406848128 109.1005_570.9 1 5 1001 1001_CNP0264573 0.9557103401831006 0.9322727777331916 InChI=1S/C20H30O6/c1-2-3-6-9-15(21)12-13-18-16(17(22)14-20(25)26-18)10-7-4-5-8-11-19(23)24/h3-4,6-7,12-13,15-18,21-22H,2,5,8-11,14H2,1H3,(H,23,24) 808.0 2 109.1005:[C]([C])[C]=[C][C][C][C]=[C] 366.20423868 CNP0350213 C20H30O6 109.1005:[C8H11+H]+H+ UHFFFAOYSA OAHMLWQISGEXBB 13.559444840380614 109.1005_570.9 1 5 1001 1001_CNP0350213 0.9485544557268087 0.8264890579647293 InChI=1S/C20H30O6/c1-19-9-4-10-20(2,18(23)24)15(19)8-7-14(21)13(19)6-5-12-11-16(25-3)26-17(12)22/h12-13,15-16H,4-11H2,1-3H3,(H,23,24) 1044.0 2 109.1005:[C]1[C][C][C]([C])[C][C]1[C] 366.20423868 CNP0104008 C20H30O6 109.1005:[C8H12]+H+ UHFFFAOYSA CYEDQJFHAOSLCB 12.02087313961896 109.1005_570.9 1 5 1001 1001_CNP0104008 0.8690308338970029 0.8264890579647293 InChI=1S/C20H30O6/c1-15(2)6-4-7-16(3)12(15)5-8-17-9-18(24,11-21)19(25,10-17)13(22)14(23)20(16,17)26/h11-13,22,24-26H,4-10H2,1-3H3 1044.0 2 109.1005:[C]1[C][C][C]([C])[C][C]1[C] 366.20423868 CNP0113330 C20H30O6 109.1005:[C8H13]+ UHFFFAOYSA YRNWJHCNUMMHJM 12.02087313961896 109.1005_570.9 1 5 1001 1001_CNP0113330 0.8625408908635959 0.8264890579647293 InChI=1S/C20H30O6/c1-10-11-5-8-20(26)18(3)7-4-6-17(2,16(24)25)13(18)12(21)15(23)19(20,9-11)14(10)22/h10-13,15,21,23,26H,4-9H2,1-3H3,(H,24,25) 1044.0 2 109.1005:[C]1[C][C][C]([C])[C][C]1[C] 366.20423868 CNP0113490 C20H30O6 109.1005:[C8H12]+H+ UHFFFAOYSA OHJPJQQNUYRBJC 12.02087313961896 109.1005_570.9 1 5 1001 1001_CNP0113490 0.8625050924326265 0.8264890579647293 InChI=1S/C20H30O6/c1-17(2,25)20(26)9-6-11-14(15(20)22)12(21)10-13-18(11,3)7-5-8-19(13,4)16(23)24/h13,15,22,25-26H,5-10H2,1-4H3,(H,23,24) 1044.0 2 109.1005:[C]1[C][C][C]([C])[C][C]1[C] 366.20423868 CNP0122904 C20H30O6 109.1005:[C8H12]+H+ UHFFFAOYSA UBGDAOTWVMIAKV 12.02087313961896 109.1005_570.9 1 5 1001 1001_CNP0122904 0.8665840753115923 0.8264890579647293 InChI=1S/C20H30O6/c1-17(2,25)20(26)10-11-12(8-15(20)22)18(3)6-5-7-19(4,16(23)24)14(18)9-13(11)21/h10,12,14-15,22,25-26H,5-9H2,1-4H3,(H,23,24) 1044.0 2 109.1005:[C]1[C][C][C]([C])[C][C]1[C] 366.20423868 CNP0138652 C20H30O6 109.1005:[C8H12]+H+ UHFFFAOYSA LHWHLFUHAJFVBX 12.02087313961896 109.1005_570.9 1 5 1001 1001_CNP0138652 0.8665035183568434 0.8264890579647293 InChI=1S/C20H30O6/c1-17(2,25-23)12-11-20-9-6-14-18(3,15(20)10-13(12)24-26-20)7-5-8-19(14,4)16(21)22/h11,13-15,23H,5-10H2,1-4H3,(H,21,22) 1044.0 2 109.1005:[C]1[C][C][C]([C])[C][C]1[C] 366.20423868 CNP0150173 C20H30O6 109.1005:[C8H12]+H+ UHFFFAOYSA HAPYGVXWHYQMIJ 12.02087313961896 109.1005_570.9 1 5 1001 1001_CNP0150173 0.8643805196837544 0.8264890579647293 InChI=1S/C20H30O6/c1-9-12-13(23)14(24)15-19(8-21)6-4-5-18(2,3)10(19)7-11(22)20(15,16(9)25)17(12)26/h10-15,17,21-24,26H,1,4-8H2,2-3H3 1044.0 2 109.1005:[C]1[C][C][C][C]C1([C])[C] 366.20423868 CNP0206287 C20H30O6 109.1005:[C8H12]+H+ UHFFFAOYSA SDGKJIAMOVJJCS 12.02087313961896 109.1005_570.9 1 5 1001 1001_CNP0206287 0.8640150977217277 0.8264890579647293 InChI=1S/C20H30O6/c1-19-8-5-9-20(2,18(24)26-4)15(19)14(17(23)25-3)12-10-11(16(21)22)6-7-13(12)19/h11-15H,5-10H2,1-4H3,(H,21,22) 1044.0 2 109.1005:[C]1[C][C][C]([C])[C][C]1[C] 366.20423868 CNP0220986 C20H30O6 109.1005:[C8H13]+ UHFFFAOYSA JCCOBJRKWABIAX 12.02087313961896 109.1005_570.9 1 5 1001 1001_CNP0220986 0.8651933468414967 0.8264890579647293 InChI=1S/C20H30O6/c1-12-14(23)15(24)16-17(2,10-21)5-4-6-18(16,3)20(12)8-7-19(26-20)9-13(22)25-11-19/h12,14,16,21,23H,4-11H2,1-3H3 1044.0 2 109.1005:[C]1[C][C][C]([C])[C][C]1[C] 366.20423868 CNP0242532 C20H30O6 109.1005:[C8H12]+H+ UHFFFAOYSA LNJKRACBMVNDDY 12.02087313961896 109.1005_570.9 1 5 1001 1001_CNP0242532 0.8724894167932734 0.8264890579647293 InChI=1S/C20H30O6/c1-9-12-13(23)14(24)15-19(3)6-4-5-18(2,8-21)10(19)7-11(22)20(15,16(9)25)17(12)26/h10-15,17,21-24,26H,1,4-8H2,2-3H3 1044.0 2 109.1005:[C]1[C][C][C]([C])[C][C]1[C] 366.20423868 CNP0243308 C20H30O6 109.1005:[C8H12]+H+ UHFFFAOYSA FUQYFTZWPYGVMC 12.02087313961896 109.1005_570.9 1 5 1001 1001_CNP0243308 0.8640150977217277 0.8264890579647293 InChI=1S/C20H30O6/c1-9-14-10(21)7-12-18(2)5-4-6-19(3,17(25)26)11(18)8-13(22)20(12,15(9)23)16(14)24/h9-14,16,21-22,24H,4-8H2,1-3H3,(H,25,26) 1044.0 2 109.1005:[C]1[C][C][C]([C])[C][C]1[C] 366.20423868 CNP0253891 C20H30O6 109.1005:[C8H12]+H+ UHFFFAOYSA LSIQUMAAMOBJLY 12.02087313961896 109.1005_570.9 1 5 1001 1001_CNP0253891 0.8623083732993444 0.8264890579647293 InChI=1S/C20H30O6/c1-16(15(23)24)6-3-7-17(2)13(16)5-8-18-10-12(4-9-20(17,18)26)19(25,11-21)14(18)22/h12-13,21,25-26H,3-11H2,1-2H3,(H,23,24) 1044.0 2 109.1005:[C]1[C][C][C]([C])[C][C]1[C] 366.20423868 CNP0258453 C20H30O6 109.1005:[C8H12]+H+ UHFFFAOYSA DEXISWHCLDQHNE 12.02087313961896 109.1005_570.9 1 5 1001 1001_CNP0258453 0.8619947240919023 0.8264890579647293 InChI=1S/C20H30O6/c1-11-14(22)15(23)16-18(2,3)7-5-8-19(16,4)20(11,25)9-6-12-10-13(21)26-17(12)24/h10-11,14,16-17,22,24-25H,5-9H2,1-4H3 1044.0 2 109.1005:[C]1[C][C][C]([C])[C][C]1[C] 366.20423868 CNP0274110 C20H30O6 109.1005:[C8H13]+ UHFFFAOYSA ORLJFXGZZYWOIF 12.02087313961896 109.1005_570.9 1 5 1001 1001_CNP0274110 0.8735311813567848 0.8264890579647293 InChI=1S/C20H30O6/c1-17-5-3-6-18(2,16(24)25)13(17)4-7-19-9-11(8-12(22)14(17)19)20(26,10-21)15(19)23/h11-14,21-22,26H,3-10H2,1-2H3,(H,24,25) 1044.0 2 109.1005:[C]1[C][C][C]([C])[C][C]1[C] 366.20423868 CNP0275079 C20H30O6 109.1005:[C8H12]+H+ UHFFFAOYSA QDNKMJSMTIFSMN 12.02087313961896 109.1005_570.9 1 5 1001 1001_CNP0275079 0.8621639922563037 0.8220614846755078 InChI=1S/C20H30O6/c1-6-13(2)19(23)25-16-10-15(18(21)22)9-7-8-14(3)17(26-24)12-20(4,5)11-16/h6,9,16-17,24H,3,7-8,10-12H2,1-2,4-5H3,(H,21,22) 1056.0 2 109.1005:C(=[C])([C])[C][C][C]([C])[C] 366.20423868 CNP0135540 C20H30O6 109.1005:[C8H13]+ UHFFFAOYSA KJIICKUZOTZGRS 11.956476283649492 109.1005_570.9 1 5 1001 1001_CNP0135540 0.8675708961795932 0.8220614846755078 InChI=1S/C20H30O6/c1-8-6-19-16(24)9(2)7-20(19,26-19)17(25)10(3)14(22)11-12(18(11,4)5)15(23)13(8)21/h6,9-16,21-24H,7H2,1-5H3 1056.0 2 109.1005:[C]([C])[C][C]1[C]C1([C])[C] 366.20423868 CNP0140749 C20H30O6 109.1005:[C8H12]+H+ UHFFFAOYSA MXSMLDVUIRKKID 11.956476283649492 109.1005_570.9 1 5 1001 1001_CNP0140749 0.8699676626539242 0.8220614846755078 InChI=1S/C20H30O6/c1-5-11(2)19(23)25-15-9-14(10-21)8-6-7-12(3)17(22)18-16(15)13(4)20(24)26-18/h7,11,14-18,21-22H,4-6,8-10H2,1-3H3 1056.0 2 109.1005:[C]([C][C][C]([C])[C])=[C][C] 366.20423868 CNP0147756 C20H30O6 109.1005:[C8H12]+H+ UHFFFAOYSA GVSRLFWWDZXDPH 11.956476283649492 109.1005_570.9 1 5 1001 1001_CNP0147756 0.870757004833664 0.8220614846755078 InChI=1S/C20H30O6/c1-12-7-5-8-19(3,26-23)9-6-10-20(4,22)15-11-14-13(2)18(21)25-17(14)16(12)24-15/h6,9,12,14-17,22-23H,2,5,7-8,10-11H2,1,3-4H3 1056.0 2 109.1005:[C][C][C][C]([C])[C]=[C][C] 366.20423868 CNP0258071 C20H30O6 109.1005:[C8H13]+ UHFFFAOYSA XZSXVXVLKQOFSZ 11.956476283649492 109.1005_570.9 1 5 1001 1001_CNP0258071 0.8692406821007552 0.8220614846755078 InChI=1S/C20H30O6/c1-11-6-5-7-12(2)17(21)18-14(13(3)19(22)24-18)10-16-20(4,25-16)9-8-15(11)26-23/h12,14-18,21,23H,1,3,5-10H2,2,4H3 1056.0 2 109.1005:[C]([C][C])C(=[C])[C][C][C] 366.20423868 CNP0432544 C20H30O6 109.1005:[C8H13]+ UHFFFAOYSA OXNODORDLBXSQH 11.956476283649492 109.1005_570.9 1 5 1001 1001_CNP0432544 0.8675946896034965 0.8220614846755078 InChI=1S/C20H30O6/c1-12-7-5-8-19(3,26-23)9-6-10-20(4)15(25-20)11-14-13(2)18(22)24-17(14)16(12)21/h6,9,12,14-17,21,23H,2,5,7-8,10-11H2,1,3-4H3 1056.0 2 109.1005:[C][C][C][C]([C])[C]=[C][C] 366.20423868 CNP0436048 C20H30O6 109.1005:[C8H13]+ UHFFFAOYSA YCVXVTQESRNCDE 11.956476283649492 109.1005_570.9 1 5 1001 1001_CNP0436048 0.8691467756982636 0.7917099646761999 InChI=1S/C20H30O6/c1-8-20(6)9-14(26-18(23)11(2)3)15(13(5)19(24)25-7)17(22)16(20)12(4)10-21/h8,11,14-17,21-22H,1,4-5,9-10H2,2-3,6-7H3 1144.0 2 109.1005:[C](=[C])C([C])([C])[C][C]=[C] 366.20423868 CNP0098431 C20H30O6 109.1005:[C8H11+H]+H+ UHFFFAOYSA JAGXKQZZUMITBY 11.515028489525328 109.1005_570.9 1 5 1001 1001_CNP0098431 0.8454036550911964 0.7917099646761999 InChI=1S/C20H30O6/c1-12-5-4-6-15(11-22)9-17-19(14(3)20(24)26-17)16(7-12)25-18(23)8-13(2)10-21/h5,9,13-14,16-17,19,21-22H,4,6-8,10-11H2,1-3H3 1144.0 2 109.1005:[C]([C][C][C]=[C])=C([C])[C] 366.20423868 CNP0160815 C20H30O6 109.1005:[C8H11+H]+H+ UHFFFAOYSA TZWLJFAUVXXQDV 11.515028489525328 109.1005_570.9 1 5 1001 1001_CNP0160815 0.8464699001917467 0.7917099646761999 InChI=1S/C20H30O6/c1-12-14(23)15(24)16-17(2,10-21)5-4-6-18(16,3)20(12)8-7-19(26-20)9-13(22)25-11-19/h12,15-16,21,24H,4-11H2,1-3H3 1144.0 2 109.1005:[C]1[C][C][C]([C])[C][C]1[C] 366.20423868 CNP0166822 C20H30O6 109.1005:[C8H11+H]+H+ UHFFFAOYSA USHSLSBRZVGBSC 11.515028489525328 109.1005_570.9 1 5 1001 1001_CNP0166822 0.8475084631475718 0.7917099646761999 InChI=1S/C20H30O6/c1-12-4-5-14-18(2,8-7-15(22)19(14,3)11-21)13(12)6-9-20(25)16(23)10-26-17(20)24/h6,9,13-16,21-23,25H,1,4-5,7-8,10-11H2,2-3H3 1144.0 2 109.1005:[C]1[C]C(=[C])[C][C]([C])[C]1 366.20423868 CNP0211287 C20H30O6 109.1005:[C8H11+H]+H+ UHFFFAOYSA YBXSJCQVCODUEQ 11.515028489525328 109.1005_570.9 1 5 1001 1001_CNP0211287 0.8438635452319311 0.7917099646761999 InChI=1S/C20H30O6/c1-18-6-5-13(22)19(2,17(25)26)15(18)14(16(23)24)20-7-10(3-4-12(18)20)11(8-20)9-21/h10-15,21-22H,3-9H2,1-2H3,(H,23,24)(H,25,26) 1144.0 2 109.1005:[C]1[C][C]2[C][C]([C][C]2)[C]1 366.20423868 CNP0426762 C20H30O6 109.1005:[C8H11+H]+H+ UHFFFAOYSA YZDQGRUATRTIAO 11.515028489525328 109.1005_570.9 1 5 1001 1001_CNP0426762 0.8370671742642422 0.7878366143783935 InChI=1S/C20H30O6/c1-12-6-7-17(25-14(3)21)13(2)9-18-20(16(10-23-5)11-24-18)19(8-12)26-15(4)22/h8,16-20H,2,6-7,9-11H2,1,3-5H3 1156.0 2 109.1005:[C]([C]C([C])=[C])[C][C]=[C] 366.20423868 CNP0248933 C20H30O6 109.1005:[C8H11+H]+H+ UHFFFAOYSA NRGRJAKHRYZUBR 11.458692531890396 109.1005_570.9 1 5 1001 1001_CNP0248933 0.8423316043319029 0.7878366143783935 InChI=1S/C20H30O6/c1-19(2)16(22)7-5-11-13(20(10-26-20)8-14(21)17(11)19)6-4-12(15-9-25-15)18(23)24-3/h4,11,13-17,21-22H,5-10H2,1-3H3 1156.0 2 109.1005:[C]1[C][C][C]C([C])([C])[C]1 366.20423868 CNP0358415 C20H30O6 109.1005:[C8H11+H]+H+ UHFFFAOYSA UBWLAGCFXARENL 11.458692531890396 109.1005_570.9 1 5 1001 1001_CNP0358415 0.8405317547631495 0.7878366143783935 InChI=1S/C20H30O6/c1-17(2)7-5-8-20(25)14(17)11(21)12(22)15-18(20,3)16(23)13-10(6-9-26-13)19(15,4)24/h6,9,11-12,14-16,21-25H,5,7-8H2,1-4H3 1156.0 2 109.1005:[C]1[C][C][C][C]C1([C])[C] 366.20423868 CNP0419005 C20H30O6 109.1005:[C8H11+H]+H+ UHFFFAOYSA ZLLAGKLGRJPYCI 11.458692531890396 109.1005_570.9 1 5 1001 1001_CNP0419005 0.8426377055578909 0.7871967994707686 InChI=1S/C21H26N4O2/c1-2-17-15-25(21(27)19-6-4-9-23-14-19)10-7-18(17)11-20(26)24-13-16-5-3-8-22-12-16/h3-6,8-9,12,14,17-18H,2,7,10-11,13,15H2,1H3,(H,24,26) 1158.0 2 109.1005:[C]([C])[C]([C])[C]([C][C])[C] 366.205576072 CNP0191975 C21H26N4O2 109.1005:[C8H15-2H]+ UHFFFAOYSA PFOLWOAVXZMJHY 11.449386741616127 109.1005_570.9 1 5 1001 1001_CNP0191975 0.8618753067543614 0.7611333716294602 InChI=1S/C20H30O6/c1-11-4-7-19(3)14(9-13(21)16(23)20(19)10-25-20)18(11,2)6-5-12-8-15(22)26-17(12)24/h8,11,13-16,21-23H,4-7,9-10H2,1-3H3 1244.0 2 109.1005:[C]([C])[C]([C])[C]([C])[C][C] 366.2042386799999 CNP0061354 C20H30O6 109.1005:[C8H15-2H]+ UHFFFAOYSA IJOCZMKYIFYFQK 11.070307119636 109.1005_570.9 1 5 1001 1001_CNP0061354 0.8295453851158429 0.7611333716294602 InChI=1S/C20H30O6/c1-12-5-8-19-14(3-4-15(21)20(19,24)11-26-17(19)23)18(12,2)7-6-13-9-16(22)25-10-13/h9,12,14-15,17,21,23-24H,3-8,10-11H2,1-2H3 1244.0 2 109.1005:[C]([C])[C]([C])[C]([C])[C][C] 366.20423868 CNP0115027 C20H30O6 109.1005:[C8H15-2H]+ UHFFFAOYSA IXIMUJVTRALEPX 11.070307119636 109.1005_570.9 1 5 1001 1001_CNP0115027 0.8262729354445972 0.7611333716294602 InChI=1S/C20H30O6/c1-11-4-7-19(3)14(9-13(21)16(23)20(19)10-25-20)18(11,2)6-5-12-8-15(22)26-17(12)24/h8,11,13-14,16-17,21,23-24H,4-7,9-10H2,1-3H3 1244.0 2 109.1005:[C]([C])[C]([C])[C]([C])[C][C] 366.2042386799999 CNP0250874 C20H30O6 109.1005:[C8H15-2H]+ UHFFFAOYSA QMWJARHMJRTJMQ 11.070307119636 109.1005_570.9 1 5 1001 1001_CNP0250874 0.8254795176434538 0.7577068475922115 InChI=1S/C20H30O6/c1-10(2)18-16(25-19(23)12(4)13(5)21)8-11(3)15(22)7-6-14-9-17(18)26-20(14)24/h6,10-13,16-18,21H,7-9H2,1-5H3 1256.0 2 109.1005:[C]([C])([C])[C][C][C][C][C] 366.20423868 CNP0228658 C20H30O6 109.1005:[C8H15-2H]+ UHFFFAOYSA XUKCXWUWJUJRFG 11.020470028189136 109.1005_570.9 1 5 1001 1001_CNP0228658 0.8234638676222877 0.7577068475922115 InChI=1S/C20H30O6/c1-12(17(23)25-6)8-7-9-18(5)10-11-19(26-18)16(22)13(2)14(3)20(19,24)15(4)21/h12,24H,7-11H2,1-6H3 1256.0 2 109.1005:[C]([C][C][C]([C])[C])[C][C] 366.20423868 CNP0431107 C20H30O6 109.1005:[C8H15-2H]+ UHFFFAOYSA LJFZOPZOHLVRSE 11.020470028189136 109.1005_570.9 1 5 1001 1001_CNP0431107 0.8232591877577813 0.7291439730768985 InChI=1S/C21H26N4O2/c26-20-12-17-6-10-25(21(27)16-4-2-1-3-5-16)14-18(17)7-9-24(20)11-8-19-13-22-15-23-19/h1-5,13,15,17-18H,6-12,14H2,(H,22,23) 1363.0 2 109.1005:[C][C][C]([C])[C]([C][C])[C] 366.205576072 CNP0193827 C21H26N4O2 109.1005:[C8H14-H]+ UHFFFAOYSA SAGREDGNLRXFAI 10.605037194877402 109.1005_570.9 1 5 1001 1001_CNP0193827 0.8154062429158174 0.7219645977612481 InChI=1S/C20H30O6/c1-17-6-5-14(21)18(2,15(22)23)13(17)4-3-11-9-12-10-19(11,17)7-8-20(12,26)16(24)25/h11-14,21,26H,3-10H2,1-2H3,(H,22,23)(H,24,25) 1392.0 2 109.1005:[C][C][C]1[C][C][C][C]1[C] 366.20423868 CNP0071415 C20H30O6 109.1005:[C8H12]+H+ UHFFFAOYSA LYFNKMIDRMKGMD 10.500616744225985 109.1005_570.9 1 5 1001 1001_CNP0071415 0.785761917572362 0.7219645977612481 InChI=1S/C20H30O6/c1-9-10-5-6-11-18-8-4-7-17(2,3)12(18)15(23)20(25,26-16(18)24)19(11,13(9)21)14(10)22/h9-15,21-23,25H,4-8H2,1-3H3 1392.0 2 109.1005:[C]1[C][C][C][C]C1([C])[C] 366.20423868 CNP0079260 C20H30O6 109.1005:[C8H13]+ UHFFFAOYSA HZXNJXNYQASOMR 10.500616744225985 109.1005_570.9 1 5 1001 1001_CNP0079260 0.7946377714701991 0.7219645977612481 InChI=1S/C20H30O6/c1-9-10-7-11(21)12-18-6-4-5-17(2,3)13(18)16(24)20(25,26-8-18)19(12,14(9)22)15(10)23/h10-16,21-25H,1,4-8H2,2-3H3 1392.0 2 109.1005:[C]([C])[C][C]C([C])([C])[C] 366.20423868 CNP0118669 C20H30O6 109.1005:[C8H13]+ UHFFFAOYSA AOQMHHBFIJHEPD 10.500616744225985 109.1005_570.9 1 5 1001 1001_CNP0118669 0.7925324820620566 0.7219645977612481 InChI=1S/C20H30O6/c1-12-17(24)18(25)20(11-22)14(9-21)4-3-5-15(20)19(12,2)7-6-13-8-16(23)26-10-13/h4,8,12,15,17-18,21-22,24-25H,3,5-7,9-11H2,1-2H3 1392.0 2 109.1005:[C]([C][C]=[C])[C]([C])[C][C] 366.20423868 CNP0296140 C20H30O6 109.1005:[C8H12]+H+ UHFFFAOYSA YUFGJYIDPLWPAF 10.500616744225985 109.1005_570.9 1 5 1001 1001_CNP0296140 0.7953735260729877 0.7190578004776382 InChI=1S/C20H30O6/c1-13-14-6-11-20(4)15(25-20)7-10-18(2,26-23)8-5-9-19(3,22)16(12-14)24-17(13)21/h5,8,14-16,22-23H,1,6-7,9-12H2,2-4H3 1404.0 2 109.1005:[C]([C][C]([C])[C]=[C])[C][C] 366.20423868 CNP0429822 C20H30O6 109.1005:[C8H12]+H+ UHFFFAOYSA IDJKTYXFVCMLQD 10.458338820456598 109.1005_570.9 1 5 1001 1001_CNP0429822 0.7933404861958407 0.7190578004776382 InChI=1S/C20H30O6/c1-12-5-6-16-20(4,25-16)10-7-14-11-17(24-18(21)13(14)2)19(3,22)9-8-15(12)26-23/h14-17,22-23H,1-2,5-11H2,3-4H3 1404.0 2 109.1005:[C]([C][C]([C])[C]=[C])[C][C] 366.20423868 CNP0433623 C20H30O6 109.1005:[C8H12]+H+ UHFFFAOYSA RKOIXCYVHDILNO 10.458338820456598 109.1005_570.9 1 5 1001 1001_CNP0433623 0.792238281270215 0.7180969710358772 InChI=1S/C20H30O6/c1-10-6-14(25-11(2)22)16-17(20(5,9-21)8-19(16,3)4)15(10)13-7-12(23)18(24)26-13/h10,12-14,16,21,23H,6-9H2,1-5H3 1408.0 2 109.1005:[C]1[C]C([C])([C])[C][C]1[C] 366.20423868 CNP0290922 C20H30O6 109.1005:[C8H11+H]+H+ UHFFFAOYSA RVXLTRZIAMMATE 10.444364033111365 109.1005_570.9 1 5 1001 1001_CNP0290922 0.7939328648569549 0.7107842067835605 InChI=1S/C21H28F2O3/c1-11(24)13-4-5-14-15-9-17(22)16-8-12(25)6-7-20(16,3)21(15,23)18(26)10-19(13,14)2/h8,13-15,17-18,26H,4-7,9-10H2,1-3H3 1439.0 2 109.1005:[C]1[C][C]([C][C])[C]([C])[C]1 366.200651196 CNP0053450 C21H28F2O3 109.1005:[C8H12]+H+ UHFFFAOYSA GAMLTIKHOQMWBH 10.338003506580604 109.1005_570.9 1 5 1001 1001_CNP0053450 0.780985027819459 0.7107842067835605 InChI=1S/C20H30O6/c1-11(2)14-10-17(25-18(23)20(6)13(4)26-20)19(5,24)16(22)8-7-12(3)9-15(14)21/h9,11,13-14,17,24H,7-8,10H2,1-6H3 1439.0 2 109.1005:[C]([C])([C])[C][C][C]=[C][C] 366.20423868 CNP0389889 C20H30O6 109.1005:[C8H12]+H+ UHFFFAOYSA XTTHQGPLWSYZEC 10.338003506580604 109.1005_570.9 1 5 1001 1001_CNP0389889 0.7895036902914759 0.6988033780915501 InChI=1S/C20H30O6/c1-5-17(4)6-7-19(24)11(9-17)14(23)20(25)15-16(2,3)12(21)8-13(22)18(15,19)10-26-20/h5,9,12-15,21-25H,1,6-8,10H2,2-4H3 1492.0 2 109.1005:[C](=[C])C([C])([C][C])[C]=[C] 366.20423868 CNP0127085 C20H30O6 109.1005:[C8H11+H]+H+ UHFFFAOYSA KBZWSAUHZYLKEL 10.163748299658906 109.1005_570.9 1 5 1001 1001_CNP0127085 0.7771279646652421 0.6961773020516772 InChI=1S/C20H30O6/c1-5-16(4)9-12-14(22)19(24)20(25)15(2,3)7-6-8-17(20,11-26-19)18(12,23)13(21)10-16/h5,9,13-14,21-25H,1,6-8,10-11H2,2-4H3 1504.0 2 109.1005:[C]([C][C][C][C])[C]([C])[C] 366.20423868 CNP0257375 C20H30O6 109.1005:[C8H14-H]+ UHFFFAOYSA NKAJJQQELXJQCL 10.125553327050262 109.1005_570.9 1 5 1001 1001_CNP0257375 0.7751918676220942 0.693581847170426 InChI=1S/C20H30O6/c1-10(2)9-13(21)24-18-17-14(12(4)19(23)25-17)15(22)16-11(3)7-6-8-20(18,5)26-16/h10-11,14-18,22H,4,6-9H2,1-3,5H3 1516.0 2 109.1005:[C]([C][C][C][C])[C]([C])[C] 366.20423868 CNP0006156 C20H30O6 109.1005:[C8H14-H]+ UHFFFAOYSA DTEQAWCMFIXGNE 10.08780372399568 109.1005_570.9 1 5 1001 1001_CNP0006156 0.7758226724322288 0.693581847170426 InChI=1S/C20H30O6/c1-11-5-4-7-20(3)14(26-20)6-8-19(2,23)15-9-12-13(10-21)18(22)25-17(12)16(11)24-15/h11,14-17,21,23H,4-10H2,1-3H3 1516.0 2 109.1005:[C][C][C][C]([C])[C][C][C] 366.20423868 CNP0228064 C20H30O6 109.1005:[C8H14-H]+ UHFFFAOYSA AFHMRMOLJSAPOS 10.08780372399568 109.1005_570.9 1 5 1001 1001_CNP0228064 0.7772050682366989 0.6445378044576181 InChI=1S/C20H30O6/c1-11(9-21)4-3-5-13(10-22)14-7-6-12(2)17-15(14)8-16(20(25)26)18(23)19(17)24/h8,11-14,21-24H,3-7,9-10H2,1-2H3,(H,25,26) 1772.0 2 109.1005:[C]1[C][C]([C])[c]c([c])[C]1 366.20423868 CNP0255074 C20H30O6 109.1005:[C8H10+2H]+H+ UHFFFAOYSA HGCXADJLVLRMJH 9.374482464599312 109.1005_570.9 1 5 1001 1001_CNP0255074 0.7460391819299024 0.0 InChI=1S/C21H26N4O2/c1-21(27)9-10-25(13-15-11-22-14-23-12-15)18(16-5-3-2-4-6-16)19(21)24-20(26)17-7-8-17/h2-6,11-12,14,17-19,27H,7-10,13H2,1H3,(H,24,26) 2 366.205576072 CNP0005662 C21H26N4O2 UHFFFAOYSA AOSZFNZGINDLCY 0.0 0 5 1001 1001_CNP0005662 0.2924177750604342 0.0 InChI=1S/C21H26N4O2/c1-13-23-18(10-19(24-13)20-3-2-8-27-20)17-12-25-7-6-15(17)9-16(25)11-22-21(26)14-4-5-14/h2-3,8,10,14-17H,4-7,9,11-12H2,1H3,(H,22,26) 2 366.205576072 CNP0012490 C21H26N4O2 UHFFFAOYSA IGBBLOJLWLILHZ 0.0 0 5 1001 1001_CNP0012490 0.27739651833428414 0.0 InChI=1S/C21H26N4O2/c26-21-24-8-7-23(13-16-11-17-3-1-2-4-20(17)22-12-16)14-19(24)15-25(21)18-5-9-27-10-6-18/h1-4,11-12,18-19H,5-10,13-15H2 2 366.205576072 CNP0013883 C21H26N4O2 UHFFFAOYSA WVMFNPMPNLHBOR 0.0 0 5 1001 1001_CNP0013883 0.28650696072262993 0.0 InChI=1S/C21H26N4O2/c1-23-11-15(10-22-23)14-7-8-17-19(9-14)27-20-13-25(16-5-3-4-6-16)12-18(20)24(2)21(17)26/h7-11,16,18,20H,3-6,12-13H2,1-2H3 2 366.205576072 CNP0016505 C21H26N4O2 UHFFFAOYSA IZBGIYWRBDQWPH 0.0 0 5 1001 1001_CNP0016505 0.28426909638423675 0.0 InChI=1S/C20H30O6/c1-3-5-11-23-13-15-25-19(21)17-9-7-8-10-18(17)20(22)26-16-14-24-12-6-4-2/h7-10H,3-6,11-16H2,1-2H3 2 366.20423868 CNP0025920 C20H30O6 UHFFFAOYSA CMCJNODIWQEOAI 0.0 0 5 1001 1001_CNP0025920 0.2731766260397299 0.0 InChI=1S/C20H30O6/c1-9(2)6-15(22)24-13-7-11-10(3)18(23)25-16(11)17-19(13,4)12(21)8-14-20(17,5)26-14/h9-14,16-17,21H,6-8H2,1-5H3 2 366.20423868 CNP0074946 C20H30O6 UHFFFAOYSA RDXWJBVCSVKCQR 0.0 0 5 1001 1001_CNP0074946 0.27112233750526527 0.0 InChI=1S/C20H30O6/c1-3-5-6-12-24-19-18(23)17(22)16(13-21)26-20(19)25-15-10-8-14(7-4-2)9-11-15/h4,8-11,16-23H,2-3,5-7,12-13H2,1H3 2 366.20423868 CNP0099893 C20H30O6 UHFFFAOYSA VSPRVWDBEBUJTK 0.0 0 5 1001 1001_CNP0099893 0.2826621071922263 0.0 InChI=1S/C21H26N4O2/c1-13-22-7-6-15(25-13)8-17-18(12-26)21(27)9-20(17)24-11-14-10-23-19-5-3-2-4-16(14)19/h2-7,10,17-18,20-21,23-24,26-27H,8-9,11-12H2,1H3 2 366.205576072 CNP0101009 C21H26N4O2 UHFFFAOYSA YKYVGWHRVGEJOS 0.0 0 5 1001 1001_CNP0101009 0.2863814476385578 0.0 InChI=1S/C20H30O6/c1-12-6-16(23)20(10-21)15(4-3-5-19(20)11-26-19)18(12,2)8-14(22)13-7-17(24)25-9-13/h7,12,14-16,21-23H,3-6,8-11H2,1-2H3 2 366.20423868 CNP0102654 C20H30O6 UHFFFAOYSA CYUUYGRZAYHVCT 0.0 0 5 1001 1001_CNP0102654 0.272059661293441 0.0 InChI=1S/C20H30O6/c1-11-19(6,25-11)15(22)24-14-7-8-17(4)10-13(21)20(16(2,3)26-20)9-12(17)18(14,5)23/h11-12,14,23H,7-10H2,1-6H3 2 366.20423868 CNP0111838 C20H30O6 UHFFFAOYSA KMNGBPKXTNCURX 0.0 0 5 1001 1001_CNP0111838 0.2730264437309374 0.0 InChI=1S/C20H30O6/c1-9-5-13-18(24,15(9)22)7-11(8-21)6-12-14-17(3,4)20(14,26)16(23)10(2)19(12,13)25/h5-6,10,12-16,21-26H,7-8H2,1-4H3 2 366.20423868 CNP0129924 C20H30O6 UHFFFAOYSA QMZLYLKRDDEGPS 0.0 0 5 1001 1001_CNP0129924 0.26254218071319924 0.0 InChI=1S/C20H30O6/c1-8-5-12(21)18(25)20(4)10(8)6-13-19(3)11(7-14(22)26-13)9(2)15(23)16(24)17(19)20/h8-13,15,17-18,21,23,25H,5-7H2,1-4H3 2 366.20423868 CNP0134271 C20H30O6 UHFFFAOYSA KBORUIMKALHADL 0.0 0 5 1001 1001_CNP0134271 0.2683413219788397 0.0 InChI=1S/C20H30O6/c1-9-15-10(22)6-12-18(2)5-4-13(23)19(3,8-21)11(18)7-14(24)20(12,16(9)25)17(15)26/h10-15,17,21-24,26H,1,4-8H2,2-3H3 2 366.20423868 CNP0138086 C20H30O6 UHFFFAOYSA INCMDIJYMIPCKW 0.0 0 5 1001 1001_CNP0138086 0.26405474666072604 0.0 InChI=1S/C20H30O6/c1-6-11(2)18(22)26-17-16-14(13(4)19(23)25-16)10-15(21)12(3)8-7-9-20(17,5)24/h11-12,14,16-17,24H,4,6-10H2,1-3,5H3 2 366.20423868 CNP0144277 C20H30O6 UHFFFAOYSA OVXUCZUDXTYPCU 0.0 0 5 1001 1001_CNP0144277 0.27297144955263 0.0 InChI=1S/C20H30O6/c1-6-10(2)17(22)25-14-9-13(21)19(4)8-7-12-11(3)18(23)26-15(12)16(19)20(14,5)24/h10,12-16,21,24H,3,6-9H2,1-2,4-5H3 2 366.20423868 CNP0144350 C20H30O6 UHFFFAOYSA RDUFWRJKBOIRBE 0.0 0 5 1001 1001_CNP0144350 0.27218771381562024 0.0 InChI=1S/C20H30O6/c1-10-11-3-4-12-18-6-5-13(22)17(2,8-21)14(18)16(24)20(25,26-9-18)19(12,7-11)15(10)23/h11-16,21-25H,1,3-9H2,2H3 2 366.20423868 CNP0144530 C20H30O6 UHFFFAOYSA CFRRIIVIVFLEEZ 0.0 0 5 1001 1001_CNP0144530 0.2686888405177073 0.0 InChI=1S/C20H30O6/c1-16(2)13(21)7-12-18(4,25)11-6-5-10-15(23)19(11,9-17(10,3)24)8-14(22)20(12,16)26/h10-12,15,23-26H,5-9H2,1-4H3 2 366.20423868 CNP0147122 C20H30O6 UHFFFAOYSA ZUTOROLSTKASIN 0.0 0 5 1001 1001_CNP0147122 0.262607281888081 0.0 InChI=1S/C20H30O6/c1-9-10-4-5-11-18-8-26-20(25,19(11,14(9)22)15(10)23)16(24)13(18)17(2,3)7-6-12(18)21/h10-16,21-25H,1,4-8H2,2-3H3 2 366.20423868 CNP0148094 C20H30O6 UHFFFAOYSA XWWQJYXCACMZIO 0.0 0 5 1001 1001_CNP0148094 0.2689443919791747 0.0 InChI=1S/C20H30O6/c1-10-15-11(23)6-13-19(9-22)5-3-4-18(2,8-21)12(19)7-14(24)20(13,16(10)25)17(15)26/h11-15,17,21-24,26H,1,3-9H2,2H3 2 366.20423868 CNP0149088 C20H30O6 UHFFFAOYSA FANSVSJYEUVUGE 0.0 0 5 1001 1001_CNP0149088 0.26405474666072604 0.0 InChI=1S/C20H30O6/c1-12-10-14(24-11-21)17-18(3,4)15(25-13(2)22)6-8-19(17,5)20(12)9-7-16(23)26-20/h11-12,14-15,17H,6-10H2,1-5H3 2 366.20423868 CNP0155554 C20H30O6 UHFFFAOYSA CUTBIBOIOVRFHC 0.0 0 5 1001 1001_CNP0155554 0.26833031605956625 0.0 InChI=1S/C20H30O6/c1-17(6-3-7-18(2,16(24)25)15(17)9-21)14-5-4-13-8-19(14,11-22)10-20(13,26)12-23/h9,11,13-15,23,26H,3-8,10,12H2,1-2H3,(H,24,25) 2 366.20423868 CNP0159160 C20H30O6 UHFFFAOYSA WUQGYBKYEFNLES 0.0 0 5 1001 1001_CNP0159160 0.26232887349786405 0.0 InChI=1S/C20H30O6/c1-7-12(2)17(22)25-16-8-9-19(5)11-14(21)13(18(3,4)26-24)10-15(19)20(16,6)23/h7,10,15-16,23-24H,8-9,11H2,1-6H3 2 366.20423868 CNP0161122 C20H30O6 UHFFFAOYSA NPRJCRQECPZJIM 0.0 0 5 1001 1001_CNP0161122 0.2716458385130647 0.0 InChI=1S/C20H30O6/c1-9-10-6-11(21)13-18-8-26-20(25,19(13,7-10)15(9)23)16(24)14(18)17(2,3)5-4-12(18)22/h10-16,21-25H,1,4-8H2,2-3H3 2 366.20423868 CNP0175783 C20H30O6 UHFFFAOYSA DSHJJLKUJOADCV 0.0 0 5 1001 1001_CNP0175783 0.26902770677771076 0.0 InChI=1S/C20H30O6/c1-9-10-4-5-11-18-7-6-12(21)17(2,3)13(18)16(24)20(25,26-8-18)19(11,14(9)22)15(10)23/h10-16,21-25H,1,4-8H2,2-3H3 2 366.20423868 CNP0176746 C20H30O6 UHFFFAOYSA BDIUYSBMOSKSHL 0.0 0 5 1001 1001_CNP0176746 0.2686119785580256 0.0 InChI=1S/C20H30O6/c1-18(17(25)26)6-5-14(22)19(2)12-4-3-10-8-20(12,15(23)7-13(18)19)16(24)11(10)9-21/h10-15,21-23H,3-9H2,1-2H3,(H,25,26) 2 366.20423868 CNP0184495 C20H30O6 UHFFFAOYSA ZYGJPARGCUFFBD 0.0 0 5 1001 1001_CNP0184495 0.2620760953550706 0.0 InChI=1S/C20H30O6/c1-9-11-8-14(22)26-13-7-10-5-6-12(21)18(24)19(10,2)17(20(11,13)3)15(23)16(9)25-4/h9-13,15-17,21,23H,5-8H2,1-4H3 2 366.20423868 CNP0186723 C20H30O6 UHFFFAOYSA WBJLMPUNBWTLAQ 0.0 0 5 1001 1001_CNP0186723 0.2690949592529972 0.0 InChI=1S/C20H30O6/c1-18(2)15(23)6-7-19(3)14(5-4-11-13(22)9-25-17(11)24)20(10-26-20)8-12(21)16(18)19/h4,12-16,21-23H,5-10H2,1-3H3 2 366.20423868 CNP0192548 C20H30O6 UHFFFAOYSA YMPFMXHYPGHNLZ 0.0 0 5 1001 1001_CNP0192548 0.2708703785997258 0.0 InChI=1S/C20H30O6/c1-15(13-22)5-3-7-17(14-23)8-4-6-16(2)19(24)10-9-18(11-12-21)20(25)26/h5,8,11,21-23H,2-4,6-7,9-10,12-14H2,1H3,(H,25,26) 2 366.20423868 CNP0195864 C20H30O6 UHFFFAOYSA RORJYXWXUUANRA 0.0 0 5 1001 1001_CNP0195864 0.26624575279684853 0.0 InChI=1S/C20H30O6/c1-5-12(2)11-24-16-9-19(4)6-7-20(23,26-19)14(10-21)8-15-17(16)13(3)18(22)25-15/h8,12,15-17,21,23H,3,5-7,9-11H2,1-2,4H3 2 366.20423868 CNP0196658 C20H30O6 UHFFFAOYSA PCHLUXXZPOQAHL 0.0 0 5 1001 1001_CNP0196658 0.2731702892968122 0.0 InChI=1S/C20H30O6/c1-10-4-14-18(24,16(10)23)7-12(8-21)5-13-15-17(3,9-22)19(15,25)6-11(2)20(13,14)26/h4-5,11,13-16,21-26H,6-9H2,1-3H3 2 366.20423868 CNP0207428 C20H30O6 UHFFFAOYSA VOZTYJOLGWPRMR 0.0 0 5 1001 1001_CNP0207428 0.26254218071319924 0.0 InChI=1S/C20H30O6/c1-10(2)8-15(22)25-13-9-19(5)14(21)7-6-11(3)20(19,24)17-16(13)12(4)18(23)26-17/h10,12-14,16-17,21,24H,3,6-9H2,1-2,4-5H3 2 366.20423868 CNP0209637 C20H30O6 UHFFFAOYSA PPHALYJHOZQUDO 0.0 0 5 1001 1001_CNP0209637 0.2732624299694868 0.0 InChI=1S/C19H30N2O3S/c1-19(23)9-10-21(12-14-6-3-4-7-14)17(15-8-5-11-25-15)18(19)20-16(22)13-24-2/h5,8,11,14,17-18,23H,3-4,6-7,9-10,12-13H2,1-2H3,(H,20,22) 2 366.19771382 CNP0210448 C19H30N2O3S UHFFFAOYSA BHAJBCYHSWZGKX 0.0 0 5 1001 1001_CNP0210448 0.28303016995794505 0.0 InChI=1S/C20H30O6/c1-12(17(22)23)7-9-26-16-6-8-19(4)11-14(21)13(18(2,3)24)10-15(19)20(16,5)25/h7,10,15-16,24-25H,6,8-9,11H2,1-5H3,(H,22,23) 2 366.20423868 CNP0217824 C20H30O6 UHFFFAOYSA URWKCOVDISSFRR 0.0 0 5 1001 1001_CNP0217824 0.2717221186948985 0.0 InChI=1S/C20H30O6/c1-10(2)13-8-18(24)16(5)9-14(21)26-20(19(18,25)12(13)4)15(22)11(3)6-7-17(16,20)23/h10-11,15,22-25H,6-9H2,1-5H3 2 366.20423868 CNP0225679 C20H30O6 UHFFFAOYSA JFDHTDLZWVKRQT 0.0 0 5 1001 1001_CNP0225679 0.2734070286461849 0.0 InChI=1S/C20H30O6/c1-10(2)13-9-14(25-17(22)18(5)12(4)26-18)19(6,23)20(24)8-7-11(3)15(20)16(13)21/h10,12-14,23-24H,7-9H2,1-6H3 2 366.20423868 CNP0225860 C20H30O6 UHFFFAOYSA IKMKRVIHSCZYGK 0.0 0 5 1001 1001_CNP0225860 0.2735175735841689 0.0 InChI=1S/C20H30O6/c21-17(11-6-2-1-3-9-15-19(23)24)12-7-4-5-8-13-18(22)14-10-16-20(25)26/h2,4-8,12-13,17-18,21-22H,1,3,9-11,14-16H2,(H,23,24)(H,25,26) 2 366.20423868 CNP0230002 C20H30O6 UHFFFAOYSA SXWGPVJGNOLNHT 0.0 0 5 1001 1001_CNP0230002 0.2646449576151131 0.0 InChI=1S/C20H30O6/c1-9(2)6-15(22)26-14-8-12(21)17-10(3)7-13-16(11(4)19(24)25-13)18(23)20(14,17)5/h9-10,12-14,16-18,21,23H,4,6-8H2,1-3,5H3 2 366.20423868 CNP0233305 C20H30O6 UHFFFAOYSA GOCMJIRJRMUKLB 0.0 0 5 1001 1001_CNP0233305 0.2707988577008643 0.0 InChI=1S/C21H26N4O2/c1-22-20(26)19(14-16-8-3-2-4-9-16)25-13-7-11-18(25)21(27)24-15-17-10-5-6-12-23-17/h2-6,8-10,12,18-19H,7,11,13-15H2,1H3,(H,22,26)(H,24,27) 2 366.205576072 CNP0235714 C21H26N4O2 UHFFFAOYSA NPDFLWCDCISVQV 0.0 0 5 1001 1001_CNP0235714 0.2873213775490902 0.0 InChI=1S/C20H30O6/c1-11(2)10-24-15-8-19(5)16(23-6)9-20(22,26-19)12(3)7-14-17(15)13(4)18(21)25-14/h7,11,14-17,22H,4,8-10H2,1-3,5-6H3 2 366.20423868 CNP0238312 C20H30O6 UHFFFAOYSA 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1001_CNP0241651 0.2716633881536702 0.0 InChI=1S/C20H30O6/c1-18-7-6-16(23)19(2,10-21)14(18)5-8-20(11-26-20)15(18)4-3-12-13(22)9-25-17(12)24/h3,13-16,21-23H,4-11H2,1-2H3 2 366.20423868 CNP0246889 C20H30O6 UHFFFAOYSA YKPLIKPPBOCWOJ 0.0 0 5 1001 1001_CNP0246889 0.27065913387013824 0.0 InChI=1S/C20H30O6/c21-17(11-6-2-1-3-9-15-19(23)24)12-7-4-5-8-13-18(22)14-10-16-20(25)26/h2,4-6,8,13,18,22H,1,3,7,9-12,14-16H2,(H,23,24)(H,25,26) 2 366.20423868 CNP0247087 C20H30O6 UHFFFAOYSA RYMSXFPLTLWXCK 0.0 0 5 1001 1001_CNP0247087 0.26420886956570655 0.0 InChI=1S/C20H30O6/c1-10(2)5-17(23)25-9-20-8-13-12(4)19(24)26-15(13)6-11(3)18(20)14(21)7-16(20)22/h10-11,13-16,18,21-22H,4-9H2,1-3H3 2 366.20423868 CNP0248327 C20H30O6 UHFFFAOYSA LWWMKUMNVVIUJC 0.0 0 5 1001 1001_CNP0248327 0.2710168818226846 0.0 InChI=1S/C20H30O6/c1-8-12-13(23)14(24)15-19(4)6-5-10(21)18(2,3)9(19)7-11(22)20(15,16(8)25)17(12)26/h9-15,17,21-24,26H,1,5-7H2,2-4H3 2 366.20423868 CNP0260933 C20H30O6 UHFFFAOYSA LHHUTHDDJUCFLY 0.0 0 5 1001 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0.2707988577008643 0.0 InChI=1S/C20H30O6/c1-9(2)6-15(22)25-13-8-14(21)20(5)17(13)10(3)7-12-16(18(20)23)11(4)19(24)26-12/h9-10,12-14,16-18,21,23H,4,6-8H2,1-3,5H3 2 366.20423868 CNP0271414 C20H30O6 UHFFFAOYSA PAYXKRFMXCYEDS 0.0 0 5 1001 1001_CNP0271414 0.27085666354680255 0.0 InChI=1S/C20H30O6/c1-11(2)5-16(23)25-14-8-19(9-21)15(6-12(14)3)26-17-13(22)7-18(19,4)20(17)10-24-20/h6,11,13-15,17,21-22H,5,7-10H2,1-4H3 2 366.20423868 CNP0272696 C20H30O6 UHFFFAOYSA RCFUVEKOPPKTBN 0.0 0 5 1001 1001_CNP0272696 0.2725702670512237 0.0 InChI=1S/C20H30O6/c1-11-20(6,26-11)16(22)25-15-7-8-18(4)10-13(21)12(17(2,3)23)9-14(18)19(15,5)24/h9,11,14-15,23-24H,7-8,10H2,1-6H3 2 366.20423868 CNP0272928 C20H30O6 UHFFFAOYSA VECYAIQTJJYURG 0.0 0 5 1001 1001_CNP0272928 0.27393570234190534 0.0 InChI=1S/C20H30O6/c1-10-7-15-17(25-15)20(4,23)6-5-11-12-8-14(16(21)19(2,3)22)26-18(12)24-9-13(10)11/h8,11,13-18,21-23H,1,5-7,9H2,2-4H3 2 366.20423868 CNP0281409 C20H30O6 UHFFFAOYSA CWQXZHGXSAZDMP 0.0 0 5 1001 1001_CNP0281409 0.2719595826132066 0.0 InChI=1S/C21H26N4O2/c1-22-21(27)19(16-8-3-2-4-9-16)25-15-7-11-18(25)20(26)24-14-12-17-10-5-6-13-23-17/h2-6,8-10,13,18-19H,7,11-12,14-15H2,1H3,(H,22,27)(H,24,26) 2 366.205576072 CNP0289793 C21H26N4O2 UHFFFAOYSA VEAYAUPBMGWAEN 0.0 0 5 1001 1001_CNP0289793 0.2897815768061924 0.0 InChI=1S/C20H30O6/c1-13-14-6-11-19(3,25-17(13)22)15(21)7-10-18(2,26-23)8-5-9-20(4)16(12-14)24-20/h5,8,14-16,21,23H,1,6-7,9-12H2,2-4H3 2 366.20423868 CNP0296478 C20H30O6 UHFFFAOYSA UVJNJQSZPMSYRE 0.0 0 5 1001 1001_CNP0296478 0.2722749797524066 0.0 InChI=1S/C20H30O6/c1-10(2)5-17(23)26-16-7-14(22)18-11(3)6-15-13(8-20(16,18)9-21)12(4)19(24)25-15/h10-11,13-16,18,21-22H,4-9H2,1-3H3 2 366.20423868 CNP0298008 C20H30O6 UHFFFAOYSA NEXYYLNXGUSIGP 0.0 0 5 1001 1001_CNP0298008 0.27098898510589753 0.0 InChI=1S/C20H30O6/c1-6-14(4)18(22)25-11-20(24,12-26-19(23)15(5)7-2)16-9-8-13(3)10-17(16)21/h8-10,14-15,21,24H,6-7,11-12H2,1-5H3 2 366.20423868 CNP0303143 C20H30O6 UHFFFAOYSA ZJCVZNYWABUXAX 0.0 0 5 1001 1001_CNP0303143 0.28263269827405235 0.0 InChI=1S/C21H26N4O2/c1-22-20(26)19(14-16-6-3-2-4-7-16)25-13-5-8-18(25)21(27)24-15-17-9-11-23-12-10-17/h2-4,6-7,9-12,18-19H,5,8,13-15H2,1H3,(H,22,26)(H,24,27) 2 366.205576072 CNP0305166 C21H26N4O2 UHFFFAOYSA CJGRVQCRZMGDPU 0.0 0 5 1001 1001_CNP0305166 0.28802293491700903 0.0 InChI=1S/C20H30O6/c1-6-10(2)17(22)26-19-20(5)8-13-12(4)18(23)25-15(13)7-11(3)16(20)14(21)9-24-19/h10-11,13-16,19,21H,4,6-9H2,1-3,5H3 2 366.20423868 CNP0306804 C20H30O6 UHFFFAOYSA JVXPGZAKWVHPLQ 0.0 0 5 1001 1001_CNP0306804 0.27223444543869446 0.0 InChI=1S/C20H30O6/c1-6-7-8-15(21)9-10-16(22)24-17-13(3)18-20(5,26-14(17)4)11-12(2)19(23)25-18/h9-11,13-15,17-18,21H,6-8H2,1-5H3 2 366.20423868 CNP0310647 C20H30O6 UHFFFAOYSA QJUKURZOKSVYNB 0.0 0 5 1001 1001_CNP0310647 0.271665718638977 0.0 InChI=1S/C21H26N4O2/c26-21-24-10-9-23(13-17-6-5-16-3-1-2-4-20(16)22-17)14-19(24)15-25(21)18-7-11-27-12-8-18/h1-6,18-19H,7-15H2 2 366.205576072 CNP0315660 C21H26N4O2 UHFFFAOYSA UJCBHCJSKQYWHQ 0.0 0 5 1001 1001_CNP0315660 0.28321405539513583 0.0 InChI=1S/C20H30O6/c1-11-6-15(23)19(3)17(13(21)7-16(24)20(19)10-26-20)18(11,2)8-14(22)12-4-5-25-9-12/h4-5,9,11,13-17,21-24H,6-8,10H2,1-3H3 2 366.20423868 CNP0316060 C20H30O6 UHFFFAOYSA JIGNCSTXCZEUJU 0.0 0 5 1001 1001_CNP0316060 0.2706994884954095 0.0 InChI=1S/C20H30O6/c1-11(2)17(21)25-15-10-19(5)7-8-20(23-6,26-19)12(3)9-14-16(15)13(4)18(22)24-14/h11-12,14-16H,4,7-10H2,1-3,5-6H3 2 366.20423868 CNP0318655 C20H30O6 UHFFFAOYSA SOLCYTMIFQPNDN 0.0 0 5 1001 1001_CNP0318655 0.2721771607235398 0.0 InChI=1S/C20H30O6/c1-9-15-10(22)6-12-19(8-21)11(18(2,3)5-4-13(19)23)7-14(24)20(12,16(9)25)17(15)26/h10-15,17,21-24,26H,1,4-8H2,2-3H3 2 366.20423868 CNP0321619 C20H30O6 UHFFFAOYSA NKQVWQVQOKOKNW 0.0 0 5 1001 1001_CNP0321619 0.26405474666072604 0.0 InChI=1S/C20H30O6/c1-17-7-6-12(21)19(3,16(24)25)14(17)13(15(22)23)20-8-10(4-5-11(17)20)18(2,26)9-20/h10-14,21,26H,4-9H2,1-3H3,(H,22,23)(H,24,25) 2 366.20423868 CNP0324532 C20H30O6 UHFFFAOYSA RQSMCCOZKPTKGL 0.0 0 5 1001 1001_CNP0324532 0.2625333472475825 0.0 InChI=1S/C20H30O6/c1-10-11-3-4-12-19(9-22)13(18(2,8-21)6-5-14(19)23)7-15(24)20(12,16(10)25)17(11)26/h11-15,17,21-24,26H,1,3-9H2,2H3 2 366.20423868 CNP0329512 C20H30O6 UHFFFAOYSA TWFHOUXMAZZNJD 0.0 0 5 1001 1001_CNP0329512 0.26405474666072604 0.0 InChI=1S/C20H30O6/c1-9-5-11(21)15-10(2)8-25-20(4)14(23)6-13(22)19(3,24)7-12-16(9)17(15)18(20)26-12/h5,10,12-18,22-24H,6-8H2,1-4H3 2 366.20423868 CNP0342065 C20H30O6 UHFFFAOYSA XIBRAFVSCLBFNY 0.0 0 5 1001 1001_CNP0342065 0.2738201221395397 0.0 InChI=1S/C20H30O6/c1-6-7-17(25-14(2)21)13-18(26-15(3)22)10-8-16-9-11-19(23-4)20(12-16)24-5/h9,11-12,17-18H,6-8,10,13H2,1-5H3 2 366.20423868 CNP0358962 C20H30O6 UHFFFAOYSA RZUBQNIFCCXJPU 0.0 0 5 1001 1001_CNP0358962 0.2855039587337272 0.0 InChI=1S/C20H30O6/c21-17(11-6-2-1-3-9-15-19(23)24)12-7-4-5-8-13-18(22)14-10-16-20(25)26/h2,4-8,12-13,18-19,22-24H,1,3,9-11,14-16H2,(H,25,26) 2 366.20423868 CNP0362340 C20H30O6 UHFFFAOYSA SBSLZLBZGOASJL 0.0 0 5 1001 1001_CNP0362340 0.26485734460293364 0.0 InChI=1S/C20H30O6/c1-6-11(2)18(22)26-16-10-20(5,24)8-7-14(21)12(3)9-15-17(16)13(4)19(23)25-15/h9,11,14-17,21,24H,4,6-8,10H2,1-3,5H3 2 366.20423868 CNP0379263 C20H30O6 UHFFFAOYSA ZOEAECGCSDCUAW 0.0 0 5 1001 1001_CNP0379263 0.27241779737030797 0.0 InChI=1S/C21H26N4O2/c1-14(2)8-20(26)23-17-6-7-19(22-10-17)24-11-15-9-16(13-24)18-4-3-5-21(27)25(18)12-15/h3-7,10,14-16H,8-9,11-13H2,1-2H3,(H,23,26) 2 366.205576072 CNP0398639 C21H26N4O2 UHFFFAOYSA FIFAKSCFERHIKM 0.0 0 5 1001 1001_CNP0398639 0.28143718540612134 0.0 InChI=1S/C19H30N2O3S/c1-3-20(4-2)9-7-16-14-21(10-8-15(16)12-19(23)24)18(22)13-17-6-5-11-25-17/h5-6,11,15-16H,3-4,7-10,12-14H2,1-2H3,(H,23,24) 2 366.19771382 CNP0406048 C19H30N2O3S UHFFFAOYSA JVTBMEVUFOJZKY 0.0 0 5 1001 1001_CNP0406048 0.2814871199288724 0.0 InChI=1S/C20H30O6/c1-17(2)12-10(21)7-20-8-18(3,25)9(15(20)23)5-6-11(20)19(4,26)13(12)14(22)16(17)24/h9-11,15-16,21,23-26H,5-8H2,1-4H3 2 366.20423868 CNP0424028 C20H30O6 UHFFFAOYSA CMJLLGZLKCKAQS 0.0 0 5 1001 1001_CNP0424028 0.2657605709756165 0.0 InChI=1S/C20H30O6/c1-12(17(23)25-6)8-7-10-18(3,24)11-9-14-13(2)15(21)19(4)20(5,26-19)16(14)22/h12,24H,7-11H2,1-6H3 2 366.20423868 CNP0430115 C20H30O6 UHFFFAOYSA IWACMNHYSJTXMY 0.0 0 5 1001 1001_CNP0430115 0.27055669512081665 1.0 InChI=1S/C25H35NO4/c1-6-7-8-9-18-15(3)13-17-12-14(2)10-11-19(17)25(18,5)23(29)20-22(28)21(16(4)27)26-24(20)30/h6-9,13-14,16-19,21,27,29H,10-12H2,1-5H3,(H,26,30) 448.0;696.0;1408.0;696.0;1044.0;1308.0;796.0;696.0;1044.0;960.0;960.0;796.0;696.0;696.0;1592.0;1392.0;796.0;1244.0;1044.0;1492.0;1244.0;1044.0;1044.0;1244.0;1244.0;1044.0;1001.0;1144.0;1044.0;1244.0;1113.0;1044.0;908.0;896.0;696.0;896.0;1291.0;1508.0;612.0 2 69.0709:[C]([C])=[C][C]=[C];71.0859:[C][C][C]([C])[C];81.0689:[C]([C])=[C][C]=[C][C];83.0856:[C]([C][C]([C])[C])[C];93.0698:[C](=[C])[C]=[C][C][C][C];95.085:[C]1[C][C]([C])[C][C][C]1;97.1019:[C]1[C][C]([C])[C][C][C]1;105.0695:[C](=[C])[C]=[C][C]C([C])=[C];107.0858:[C]([C])=[C][C]=[C][C][C][C];109.1004:[C]1[C][C]([C])[C][C]([C])[C]1;119.0849:[C]([C])=[C][C]=[C][C]C([C])=[C];121.1012:[C]([C])=[C][C]=[C][C]C([C])=[C];129.0533:[C]([C])([C]([C]=O)N=[C][O])[O];131.0852:[C]([C])=[C][C]=[C][C]C([C])=[C][C];133.1007:[C]([C])=[C][C]=[C][C]C([C])=[C][C];135.1163:[C]1[C][C]([C])[C][C]([C]=[C][C])[C]1;145.1011:[C]([C])=[C][C]=[C][C](C([C])=[C])[C][C];147.117:[C]([C])=[C][C]=[C][C](C([C])=[C])[C][C];159.1178:[C]([C])=[C][C]=[C][C]C([C])=[C][C][C][C];161.1332:[C]1[C][C]([C])[C][C]([C]=[C][C])[C]1[C][C];173.1331:[C]([C])=[C][C]=[C][C]1C([C])=[C][C][C][C]1[C];211.0964:[C]([C])([C]1C(C(=C([C]([C])[C])[O])C(=N1)[O])=O)[O];239.1257:[C](=[C])[C][C]([C])C(=C1C([C]([C]([C])[O])N=C1[O])=O)[O];241.1468:[C](=[C])[C]1C([C])=[C][C]2[C][C]([C])[C][C][C]2C1([C])C(=[C])[O];243.1637:[C](=[C])[C]1C([C])=[C][C]2[C][C]([C])[C][C][C]2C1([C])C(=[C])[O];261.1738:[C]1[C][C]([C])[C][C]2[C]=C([C])[C]C([C])([C]12)C(=[C]C(=[N])[O])[O];301.1402:[C](=[C])[C]=[C][C](C([C])=[C])[C]([C])C(=C1C([C]([C]([C])[O])N=C1[O])=O)[O];302.1437:[C](=[C])[C]=[C][C](C([C])=[C])[C]([C])C(=C1C([C]([C]([C])[O])N=C1[O])=O)[O];321.2415:[C]1[C][C]([C])[C][C]2[C]=C([C])[C]C([C])([C]12)C(=[C]C(=N[C][C]([C])[O])[O])[O];339.2232:[C]([C])=[C][C]=[C][C]1C([C])=[C][C]2[C][C]([C])[C][C][C]2C1([C])[C]=C([C]=O)C(=[N])[O];341.2373:[C]([C])=[C][C]=[C][C]1C([C])=[C][C]2[C][C]([C])[C][C][C]2C1([C])C(=[C]C(=N[C])[O])[O];347.1741:[C]([C])=[C][C]=[C][C]1C([C])=[C][C]2[C][C]([C])[C][C][C]2C1([C])[C]=C3C([C]N=C3[O])=O;351.1877:[C](=[C])[C]=[C][C]1C([C])=[C][C]2[C][C]([C])[C][C][C]2C1([C])C(=C3C([C]N=C3[O])=O)[O];354.1959:[C](=[C])[C]=[C][C]1C([C])=[C][C]2[C][C]([C])[C][C][C]2C1([C])C(=C3C([C]N=C3[O])=O)[O];355.1806:[C](=[C])[C]1C([C])=[C][C]2[C][C][C][C][C]2C1([C])C(=C3C([C]([C]([C])[O])N=C3[O])=O)[O];359.2463:[C](=[C])[C]1C([C])=[C][C]2[C][C]([C])[C][C][C]2C1([C])C(=C3[C][C]([C]([C])[O])N=C3[O])[O];360.254:[C]([C])=[C][C]1C([C])=[C][C]2[C][C]([C])[C][C][C]2C1([C])C(=[C]C(=N[C][C]([C])[O])[O])[O];385.2102:[C]([C])=[C][C]1C([C])=[C][C]2[C][C]([C])[C][C][C]2C1([C])C(=C3C([C]([C]([C])[O])N=C3[O])=O)[O];389.2704:[C]([C])=[C][C]=[C][C]([C][C])C([C])([C][C][C][C]([C])[C])C(=C1C([C]([C]([C])[O])N=C1[O])=O)[O] 413.2566086 CNP0355261 C25H35NO4 69.0709:[C5H7+H]+H+;71.0859:[C5H10]+H+;81.0689:[C6H8]+H+;83.0856:[C6H11]+;93.0698:[C7H8]+H+;95.085:[C7H12-H]+;97.1019:[C7H12]+H+;105.0695:[C8H9]+;107.0858:[C8H11]+;109.1004:[C8H13]+;119.0849:[C9H12-H]+;121.1012:[C9H12]+H+;129.0533:[C5H7NO3]+;131.0852:[C10H13-2H]+;133.1007:[C10H13]+;135.1163:[C10H16-H]+;145.1011:[C11H15-2H]+;147.117:[C11H15]+;159.1178:[C12H16-H]+;161.1332:[C12H19-2H]+;173.1331:[C13H17]+;211.0964:[C10H12NO4]+H+;239.1257:[C12H14NO4+2H]+H+;241.1468:[C17H23O-2H]+;243.1637:[C17H23O]+;261.1738:[C16H22NO2]+H+;301.1402:[C17H20NO4-H]+;302.1437:[C17H20NO4]+;321.2415:[C19H28NO3+2H]+H+;339.2232:[C22H27NO2+H]+H+;341.2373:[C22H30NO2]+H+;347.1741:[C23H27NO2-2H]+;351.1877:[C22H27NO3-2H]+;354.1959:[C22H27NO3]+H+;355.1806:[C21H27NO4-2H]+;359.2463:[C22H30NO3+2H]+H+;360.254:[C22H31NO3+2H]+H+;385.2102:[C23H31NO4]+;389.2704:[C23H33NO4+H]+H+ UHFFFAOYSA ISHIUSZGAFLPLK 599.0462314155793 69.0709_95.9;71.0859_66.6;81.0689_129.2;83.0856_55.9;93.0698_159.8;95.085_173.2;97.1019_109.2;105.0695_101.2;107.0858_98.6;109.1004_159.8;119.0849_105.2;121.1012_133.2;129.0533_75.9;131.0852_99.9;133.1007_75.9;135.1163_126.5;145.1011_98.6;147.117_130.5;159.1178_159.8;161.1332_173.2;173.1331_61.3;211.0964_59.9;239.1257_199.8;241.1468_133.2;243.1637_82.6;261.1738_89.2;301.1402_999.0;302.1437_186.5;321.2415_58.6;339.2232_63.9;341.2373_87.9;347.1741_89.2;351.1877_57.3;354.1959_62.6;355.1806_82.6;359.2463_146.5;360.254_82.6;385.2102_59.9;389.2704_226.4 39 71 1518 1518_CNP0355261 1.0 0.985103007822708 InChI=1S/C24H35N3O3/c1-2-3-4-8-12-25-22-15-23(29)21(16-28)20(22)14-18-11-13-26-24(27-18)17-30-19-9-6-5-7-10-19/h5-7,9-11,13,20-23,25,28-29H,2-4,8,12,14-17H2,1H3 753.0;348.0;1324.0;1201.0;753.0;1244.0;753.0;1244.0;696.0;796.0;1244.0;796.0;796.0;2120.0;753.0;1573.0;865.0;2022.0;1101.0;1144.0;696.0;1529.0;1586.0;360.0;696.0;796.0;796.0;1244.0;448.0;1573.0;1673.0 2 69.0709:[C]([C])[C][C][C];71.0859:[C]([C])[C][C][C];119.0849:[C]([C][O])[C]([C][C][N])[O];131.0852:[C]1([C][O])[C][C]([C][C]1[O])[N];133.1007:[C]([C][O])[C]([C][C][N][C])[O];145.1011:[C]1([C])[C]([C][O])[C]([C][C]1[N])[O];147.117:[C]([C])[N][C][C][C]([C][C][O])[O];157.1027:[C]([C])[N][C]1[C][C]([C]([C][O])[C]1)[O];159.1178:[C]([C])[N][C]1[C][C]([C]([C][O])[C]1)[O];161.1332:[C]([C])[C][N][C][C][C]([C][C][O])[O];173.1331:[C]([C])[C][N][C]1[C][C]([C]([C][O])[C]1)[O];211.0964:[c]1[c][c][c]c([c]1)O[C]c2n[c][c]c([C][C])n2;215.0874:[c]([c])[c]O[C]c1n[c][c]c([C][C][C][C][O])n1;223.1345:[c]1[c]c([C][C]2[C]([C][O])[C]([C][C]2[N])[O])n[c]n1;225.1497:[C]([C])[C][C][N][C]1[C][C]([C]([C][O])[C]1[C][c][n])[O];239.1257:[c]1[c]c([C][C]2[C]([C][O])[C]([C][C]2)[O])nc([C][O])n1;241.1072:[c]1[c][c][c]c([c]1)O[C][c]nc([c][c])[C][C][C][C][O];241.1468:[c]1[c][c][c]c([c]1)O[C]c2n[c][c]c([C][C][C][C])n2;261.1738:[C]([C])[C][C][C][C][N][C]([C][C][O])[C][C]c1[c][c]n[c]n1;301.1402:[c]1[c][c][c]c([c]1)O[C]c2n[c][c]c([C][C][C]([C][O])[C]([C])[O])n2;302.1437:[c]([c])c([c])O[C]c1n[c][c]c([C][C]2[C]([C][O])[C]([C][C]2[N])[O])n1;307.2499:[C]([C])[C][C][C][C][N][C]1[C][C]([C]([C][O])[C]1[C]c([c][c])n[c][C])[O];321.2415:[C]([C])[C][C][C][C][N][C]1[C][C]([C]([C][O])[C]1[C]c2[c][c]nc([C])n2)[O];339.2232:[C]([C])[C][C][C][C][N][C]([C])[C][C]c1[c][c]nc([C]Oc2[c][c][c][c][c]2)n1;341.2373:[C]([C])[C][C][C][C][N][C]([C])[C][C]c1[c][c]nc([C]Oc2[c][c][c][c][c]2)n1;351.1877:[C]([C])[C][C][N][C]1[C][C]([C][C]1[C]c2[c][c]nc([C]Oc3[c][c][c][c][c]3)n2)[O];354.1959:[c]1[c][c][c]c([c]1)O[C]c2n[c][c]c([C][C]([C]([C][O])[C][O])[C][N][C][C][C])n2;355.1806:[c]1[c][c][c]c([c]1)O[C]c2n[c][c]c([C][C]3[C]([C][O])[C]([C][C]3[N][C][C])[O])n2;359.2463:[C]([C])[C][C][C][N][C]1[C][C]([C]([C][O])[C]1[C][c]n[c][C]Oc2[c][c][c][c][c]2)[O];360.254:[C]([C])[C][C][C][N][C]1[C][C]([C]([C][O])[C]1[C][c]n[c][C]Oc2[c][c][c][c][c]2)[O];389.2704:[C]([C])[C][C][C][C][N][C]1[C][C]([C]([C][O])[C]1[C]c2[c][c]nc([C]Oc([c][c])[c])n2)[O] 413.26784198 CNP0005874 C24H35N3O3 69.0709:[C5H10-H]+;71.0859:[C5H11]+;119.0849:[C5H10NO2+2H]+H+;131.0852:[C6H11NO2+H]+H+;133.1007:[C6H12NO2+2H]+H+;145.1011:[C7H13NO2+H]+H+;147.117:[C7H14NO2+2H]+H+;157.1027:[C8H15NO2]+;159.1178:[C8H15NO2+H]+H+;161.1332:[C8H16NO2+2H]+H+;173.1331:[C9H17NO2+H]+H+;211.0964:[C13H12N2O-H]+;215.0874:[C12H13N2O2-2H]+;223.1345:[C11H15N3O2+H]+H+;225.1497:[C12H21N2O2]+;239.1257:[C12H16N2O3+2H]+H+;241.1072:[C15H16NO2-H]+;241.1468:[C15H15N2O+H]+H+;261.1738:[C15H24N3O-H]+;301.1402:[C17H20N2O3]+H+;302.1437:[C16H20N3O3]+;307.2499:[C18H30N2O2]+H+;321.2415:[C18H30N3O2]+H+;339.2232:[C21H29N3O]+;341.2373:[C21H29N3O+H]+H+;351.1877:[C21H26N3O2-H]+;354.1959:[C20H26N3O3-2H]+;355.1806:[C20H26N3O3-H]+;359.2463:[C21H30N2O3]+H+;360.254:[C21H30N2O3+H]+H+;389.2704:[C22H33N3O3+H]+H+ UHFFFAOYSA LPWDEWKTJGCAIM 590.1222443923452 69.0709_95.9;71.0859_66.6;119.0849_105.2;131.0852_99.9;133.1007_75.9;145.1011_98.6;147.117_130.5;157.1027_70.6;159.1178_159.8;161.1332_173.2;173.1331_61.3;211.0964_59.9;215.0874_55.9;223.1345_87.9;225.1497_55.9;239.1257_199.8;241.1072_69.3;241.1468_133.2;261.1738_89.2;301.1402_999.0;302.1437_186.5;307.2499_71.9;321.2415_58.6;339.2232_63.9;341.2373_87.9;351.1877_57.3;354.1959_62.6;355.1806_82.6;359.2463_146.5;360.254_82.6;389.2704_226.4 31 71 1518 1518_CNP0005874 0.9806223781381568 0.960551130624531 InChI=1S/C25H35NO4/c1-6-7-8-9-18-16(3)13-17-12-15(2)10-11-19(17)25(18,4)23(29)21-22(28)20(14-27)26(5)24(21)30/h6-9,13,15,17-20,27,29H,10-12,14H2,1-5H3 448.0;696.0;1408.0;696.0;1044.0;1308.0;796.0;696.0;1044.0;960.0;960.0;796.0;696.0;696.0;1592.0;1392.0;796.0;1244.0;1044.0;1492.0;1244.0;1044.0;1044.0;1244.0;1244.0;1044.0;1465.0;1101.0;1001.0;1201.0;1013.0;653.0;1158.0;708.0;853.0;1291.0;1465.0;612.0 2 69.0709:[C]([C])=[C][C]=[C];71.0859:[C][C][C]([C])[C];81.0689:[C]([C])=[C][C]=[C][C];83.0856:[C]([C][C]([C])[C])[C];93.0698:[C](=[C])[C]=[C][C][C][C];95.085:[C]1[C][C]([C])[C][C][C]1;97.1019:[C]1[C][C]([C])[C][C][C]1;105.0695:[C](=[C])[C]=[C][C]C([C])=[C];107.0858:[C]([C])=[C][C]=[C][C][C][C];109.1004:[C]1[C][C]([C])[C][C]([C])[C]1;119.0849:[C]([C])=[C][C]=[C][C]C([C])=[C];121.1012:[C]([C])=[C][C]=[C][C]C([C])=[C];129.0533:[C]([C][O])([C]=O)N([C])[C]=O;131.0852:[C]([C])=[C][C]=[C][C]C([C])=[C][C];133.1007:[C]([C])=[C][C]=[C][C]C([C])=[C][C];135.1163:[C]1[C][C]([C])[C][C]([C]=[C][C])[C]1;145.1011:[C]([C])=[C][C]=[C][C](C([C])=[C])[C][C];147.117:[C]([C])=[C][C]=[C][C](C([C])=[C])[C][C];159.1178:[C]([C])=[C][C]=[C][C]C([C])=[C][C][C][C];161.1332:[C]1[C][C]([C])[C][C]([C]=[C][C])[C]1[C][C];173.1331:[C]([C])=[C][C]=[C][C]1C([C])=[C][C][C][C]1[C];211.0964:[C]1([C][O])C(C(=C([C]([C])[C])[O])C(N1[C])=O)=O;239.1257:[C](=[C])[C][C]([C])C(=C1C([C]([C][O])N([C])C1=O)=O)[O];241.1468:[C](=[C])[C]1C([C])=[C][C]2[C][C]([C])[C][C][C]2C1([C])C(=[C])[O];243.1637:[C](=[C])[C]1C([C])=[C][C]2[C][C]([C])[C][C][C]2C1([C])C(=[C])[O];261.1738:[C]1[C][C]([C])[C][C]2[C]=C([C])[C]([C])C([C])([C]12)C(=[C][C]=O)[O];301.1402:[C]([C])=[C][C]=[C][C](C([C])=[C])[C]([C])C(=C1C([C]([C][O])[N]C1=O)=O)[O];302.1437:[C]([C])=[C][C]=[C][C](C([C])=[C])[C]([C])C(=C1C([C]([C][O])[N]C1=O)=O)[O];321.2415:[C]1[C][C]([C])[C][C]2[C]=C([C])[C]C([C])([C]12)C(=[C]C([C]([C][O])[N][C])=O)[O];339.2232:[C]([C])=[C][C]=[C][C]1C([C])=[C][C]2[C][C]([C])[C][C][C]2C1([C])C(=[C]C([C][C])=O)[O];341.2373:[C]([C])=[C][C]=[C][C]1C([C])=[C][C]2[C][C]([C])[C][C][C]2C1([C])C(=[C]C([N][C])=O)[O];351.1877:[C]([C])=[C][C]=[C][C]1C([C])=[C][C]2[C][C]([C])[C][C][C]2C1([C])C(=C(C([C])=O)[C]=O)[O];354.1959:[C](=[C])[C]1C([C])=[C][C]2[C][C]([C])[C][C][C]2C1([C])C(=C3C([C]([C])N([C])C3=O)=O)[O];355.1806:[C](=[C])[C]1C([C])=[C][C]2[C][C]([C])[C][C][C]2C1([C])C(=C3C([C]([C][O])[N]C3=O)=O)[O];359.2463:[C](=[C])[C]1C([C])=[C][C]2[C][C]([C])[C][C][C]2C1([C])C(=C3[C][C]([C][O])N([C])C3=O)[O];360.254:[C]([C])=[C][C]1C([C])=[C][C]2[C][C]([C])[C][C][C]2C1([C])C(=[C]C([C]([C][O])[N][C])=O)[O];385.2102:[C]([C])=[C][C]1C([C])=[C][C]2[C][C]([C])[C][C][C]2C1([C])C(=C3C([C]([C][O])N([C])C3=O)=O)[O];389.2704:[C]([C])=[C][C]=[C][C]([C][C])C([C])([C][C][C][C]([C])[C])C(=C1C([C]([C][O])N([C])C1=O)=O)[O] 413.2566086 CNP0317637 C25H35NO4 69.0709:[C5H7+H]+H+;71.0859:[C5H10]+H+;81.0689:[C6H8]+H+;83.0856:[C6H11]+;93.0698:[C7H8]+H+;95.085:[C7H12-H]+;97.1019:[C7H12]+H+;105.0695:[C8H9]+;107.0858:[C8H11]+;109.1004:[C8H13]+;119.0849:[C9H12-H]+;121.1012:[C9H12]+H+;129.0533:[C5H7NO3]+;131.0852:[C10H13-2H]+;133.1007:[C10H13]+;135.1163:[C10H16-H]+;145.1011:[C11H15-2H]+;147.117:[C11H15]+;159.1178:[C12H16-H]+;161.1332:[C12H19-2H]+;173.1331:[C13H17]+;211.0964:[C10H12NO4]+H+;239.1257:[C12H14NO4+2H]+H+;241.1468:[C17H23O-2H]+;243.1637:[C17H23O]+;261.1738:[C17H22O2+2H]+H+;301.1402:[C17H20NO4-H]+;302.1437:[C17H20NO4]+;321.2415:[C19H28NO3+2H]+H+;339.2232:[C23H30O2]+H+;341.2373:[C22H31NO2]+;351.1877:[C23H29O3-2H]+;354.1959:[C22H28NO3]+;355.1806:[C21H27NO4-2H]+;359.2463:[C22H30NO3+2H]+H+;360.254:[C22H31NO3+2H]+H+;385.2102:[C23H31NO4]+;389.2704:[C23H33NO4+H]+H+ UHFFFAOYSA GQYNYOOJEMDNNZ 575.4145348825991 69.0709_95.9;71.0859_66.6;81.0689_129.2;83.0856_55.9;93.0698_159.8;95.085_173.2;97.1019_109.2;105.0695_101.2;107.0858_98.6;109.1004_159.8;119.0849_105.2;121.1012_133.2;129.0533_75.9;131.0852_99.9;133.1007_75.9;135.1163_126.5;145.1011_98.6;147.117_130.5;159.1178_159.8;161.1332_173.2;173.1331_61.3;211.0964_59.9;239.1257_199.8;241.1468_133.2;243.1637_82.6;261.1738_89.2;301.1402_999.0;302.1437_186.5;321.2415_58.6;339.2232_63.9;341.2373_87.9;351.1877_57.3;354.1959_62.6;355.1806_82.6;359.2463_146.5;360.254_82.6;385.2102_59.9;389.2704_226.4 38 71 1518 1518_CNP0317637 0.9858251347624811 0.9537694003583496 InChI=1S/C25H35NO4/c1-6-7-8-9-18-16(3)13-17-12-15(2)10-11-19(17)25(18,4)23(29)21-22(28)20(14-27)26(5)24(21)30/h6-9,13,15,17-20,27-28H,10-12,14H2,1-5H3 448.0;696.0;1408.0;696.0;1044.0;1308.0;796.0;696.0;1044.0;960.0;960.0;796.0;696.0;753.0;1592.0;1392.0;796.0;1244.0;1044.0;1492.0;1244.0;1044.0;1044.0;1244.0;1160.0;960.0;1508.0;1101.0;1001.0;1201.0;1013.0;917.0;1158.0;708.0;853.0;1291.0;1465.0;612.0 2 69.0709:[C]([C])=[C][C]=[C];71.0859:[C][C][C]([C])[C];81.0689:[C]([C])=[C][C]=[C][C];83.0856:[C]([C][C]([C])[C])[C];93.0698:[C](=[C])[C]=[C][C][C][C];95.085:[C]1[C][C]([C])[C][C][C]1;97.1019:[C]1[C][C]([C])[C][C][C]1;105.0695:[C](=[C])[C]=[C][C]C([C])=[C];107.0858:[C]([C])=[C][C]=[C][C][C][C];109.1004:[C]1[C][C]([C])[C][C]([C])[C]1;119.0849:[C]([C])=[C][C]=[C][C]C([C])=[C];121.1012:[C]([C])=[C][C]=[C][C]C([C])=[C];129.0533:[C]1([C][O])C(=[C]C([N]1)=O)[O];131.0852:[C]([C])=[C][C]=[C][C]C([C])=[C][C];133.1007:[C]([C])=[C][C]=[C][C]C([C])=[C][C];135.1163:[C]1[C][C]([C])[C][C]([C]=[C][C])[C]1;145.1011:[C]([C])=[C][C]=[C][C](C([C])=[C])[C][C];147.117:[C]([C])=[C][C]=[C][C](C([C])=[C])[C][C];159.1178:[C]([C])=[C][C]=[C][C]C([C])=[C][C][C][C];161.1332:[C]1[C][C]([C])[C][C]([C]=[C][C])[C]1[C][C];173.1331:[C]([C])=[C][C]=[C][C]1C([C])=[C][C][C][C]1[C];211.0964:[C]1([C][O])C(=C(C([C]([C])[C])=O)C(N1[C])=O)[O];239.1257:[C](=[C])[C][C]([C])C(C1=C([C]([C][O])N([C])C1=O)[O])=O;241.1468:[C]([C])=[C][C]1C([C])=[C][C]2[C][C]([C])[C][C][C]2C1([C])[C]=O;243.1637:[C]([C])=[C][C]1C([C])=[C][C]2[C][C]([C])[C][C][C]2C1([C])[C]=O;261.1738:[C]1[C][C]([C])[C][C]2[C]=C([C])[C]([C])C([C])([C]12)C([C]=[C][O])=O;301.1402:[C]([C])=[C][C]=[C][C](C([C])=[C])[C]([C])C(C1=C([C]([C][O])[N]C1=O)[O])=O;302.1437:[C]([C])=[C][C]=[C][C](C([C])=[C])[C]([C])C(C1=C([C]([C][O])[N]C1=O)[O])=O;321.2415:[C]1[C][C]([C])[C][C]2[C]=C([C])[C]C([C])([C]12)C([C]=C([C]([C][O])[N][C])[O])=O;339.2232:[C]([C])=[C][C]=[C][C]1C([C])=[C][C]2[C][C]([C])[C][C][C]2C1([C])C([C]=C([C][C])[O])=O;341.2373:[C]([C])=[C][C]=[C][C]1C([C])=[C][C]2[C][C]([C])[C][C][C]2C1([C])C([C]C([N][C])=O)=O;351.1877:[C]([C])=[C][C]=[C][C]1C([C])=[C][C]2[C][C]([C])[C][C][C]2C1([C])C(C(=C([C])[O])[C]=O)=O;354.1959:[C](=[C])[C]1C([C])=[C][C]2[C][C]([C])[C][C][C]2C1([C])C(C3=C([C]([C])N([C])C3=O)[O])=O;355.1806:[C](=[C])[C]1C([C])=[C][C]2[C][C]([C])[C][C][C]2C1([C])C(C3=C([C]([C][O])[N]C3=O)[O])=O;359.2463:[C](=[C])[C]1C([C])=[C][C]2[C][C]([C])[C][C][C]2C1([C])[C]C3=C([C]([C][O])N([C])C3=O)[O];360.254:[C]([C])=[C][C]1C([C])=[C][C]2[C][C]([C])[C][C][C]2C1([C])C([C]=C([C]([C][O])[N][C])[O])=O;385.2102:[C]([C])=[C][C]1C([C])=[C][C]2[C][C]([C])[C][C][C]2C1([C])C(C3=C([C]([C][O])N([C])C3=O)[O])=O;389.2704:[C]([C])=[C][C]=[C][C]([C][C])C([C])([C][C][C][C]([C])[C])C(C1=C([C]([C][O])N([C])C1=O)[O])=O 413.2566086 CNP0302295 C25H35NO4 69.0709:[C5H7+H]+H+;71.0859:[C5H10]+H+;81.0689:[C6H8]+H+;83.0856:[C6H11]+;93.0698:[C7H8]+H+;95.085:[C7H12-H]+;97.1019:[C7H12]+H+;105.0695:[C8H9]+;107.0858:[C8H11]+;109.1004:[C8H13]+;119.0849:[C9H12-H]+;121.1012:[C9H12]+H+;129.0533:[C5H5NO3+H]+H+;131.0852:[C10H13-2H]+;133.1007:[C10H13]+;135.1163:[C10H16-H]+;145.1011:[C11H15-2H]+;147.117:[C11H15]+;159.1178:[C12H16-H]+;161.1332:[C12H19-2H]+;173.1331:[C13H17]+;211.0964:[C10H12NO4]+H+;239.1257:[C12H14NO4+2H]+H+;241.1468:[C17H23O-2H]+;243.1637:[C17H23O]+;261.1738:[C17H22O2+2H]+H+;301.1402:[C17H20NO4-H]+;302.1437:[C17H20NO4]+;321.2415:[C19H28NO3+2H]+H+;339.2232:[C23H30O2]+H+;341.2373:[C22H30NO2]+H+;351.1877:[C23H29O3-2H]+;354.1959:[C22H28NO3]+;355.1806:[C21H27NO4-2H]+;359.2463:[C22H30NO3+2H]+H+;360.254:[C22H31NO3+2H]+H+;385.2102:[C23H31NO4]+;389.2704:[C23H33NO4+H]+H+ UHFFFAOYSA VDWRDDZQVFDHGJ 571.3519649241662 69.0709_95.9;71.0859_66.6;81.0689_129.2;83.0856_55.9;93.0698_159.8;95.085_173.2;97.1019_109.2;105.0695_101.2;107.0858_98.6;109.1004_159.8;119.0849_105.2;121.1012_133.2;129.0533_75.9;131.0852_99.9;133.1007_75.9;135.1163_126.5;145.1011_98.6;147.117_130.5;159.1178_159.8;161.1332_173.2;173.1331_61.3;211.0964_59.9;239.1257_199.8;241.1468_133.2;243.1637_82.6;261.1738_89.2;301.1402_999.0;302.1437_186.5;321.2415_58.6;339.2232_63.9;341.2373_87.9;351.1877_57.3;354.1959_62.6;355.1806_82.6;359.2463_146.5;360.254_82.6;385.2102_59.9;389.2704_226.4 38 71 1518 1518_CNP0302295 0.9790031715288177 0.94054027155088 InChI=1S/C24H35N3O3/c1-17(2)11-9-7-5-4-6-8-10-12-19(28)14-13-18-15-20-22(29)16-21(25-3)24(30)23(20)27-26-18/h13-17,19,25,28H,4-12H2,1-3H3 796.0;348.0;1469.0;796.0;348.0;448.0;796.0;2181.0;2385.0;1056.0;1573.0;808.0;753.0;448.0;696.0;796.0;853.0;1469.0;853.0;753.0;1244.0 2 69.0709:[C]([C])[C][C][C];71.0859:[C]([C])[C]([C])[C];83.0856:[C]([C])[C][C][C][C];97.1019:[C]([C])[C][C][C][C][C];123.0798:[C]([C])[C][C]([C]=[C][c][c])[O];171.0082:[c]1[c]c2C([C]=C(C(c2nn1)=O)[N])=O;215.0532:[C](=[C]c1[c]c2C([C]=[C]C(c2nn1)=O)=O)[C][O];215.0874:[C]([C])[C][C][C]([C]=[C]c1[c]c([C]=O)[c]nn1)[O];301.1402:[C]([C])[C][C][C]([C]=[C]c1[c]c2C([C]=C(C(c2nn1)=O)[N][C])=O)[O];302.1437:[C]([C])[C][C][C]([C]=[C]c1[c]c2C([C]=C(C(c2nn1)=O)[N][C])=O)[O];307.2499:[C]([C][C][C][C][C][C]([C]=[C]c([c][c][C]=O)[n])[O])[C][C][C][C]([C])[C];321.2415:[C]([C][C][C][C][C][C]([C]=[C]c([c][c][C]=O)n[n])[O])[C][C][C][C]([C])[C];341.2373:[C]([C][C][C][C][C][C][C]=[C]c1[c]c([C]=O)c([C]=O)nn1)[C][C][C][C]([C])[C];351.1877:[C]([C][C][C][C][C][C][C]=[C]c1[c]c2C([C]=C(C(c2nn1)=O)[N][C])=O)[C][C][C];354.1959:[C]([C][C][C][C][C][C]([C]=[C]c1[c]c2C([C]=C(C(c2nn1)=O)[N])=O)[O])[C][C][C];355.1806:[C]([C][C][C][C][C][C]([C]=[C]c1[c]c2C([C]=C(C(c2nn1)=O)[N][C])=O)[O])[C][C];359.2463:[C]([C][C][C][C][C][C]([C]=[C]c1[c]c([C]=O)c([C]=O)nn1)[O])[C][C][C][C]([C])[C];360.254:[C]([C][C][C][C][C][C]([C]=[C]c1[c]c([C]=O)c([C]=O)nn1)[O])[C][C][C][C]([C])[C];361.2786:[C]([C][C][C][C][C][C]([C]=[C]c([c][c]C([C]=[C][N][C])=O)[n])[O])[C][C][C][C]([C])[C];365.1828:[C]([C][C][C][C][C][C]([C]=[C]c1[c]c2C([C]=[C]C(c2nn1)=O)=O)[O])[C][C][C][C][C];389.2704:[C]([C][C][C][C][C][C]([C]=[C]c([c][c]C([C]=C([C]=O)[N][C])=O)[n])[O])[C][C][C][C]([C])[C] 413.26784198 CNP0140413 C24H35N3O3 69.0709:[C5H10-H]+;71.0859:[C5H11]+;83.0856:[C6H12-H]+;97.1019:[C7H14-H]+;123.0798:[C8H11O]+;171.0082:[C8H3N3O2-2H]+;215.0532:[C11H5N2O3+H]+H+;215.0874:[C12H13N2O2-2H]+;301.1402:[C16H18N3O3]+H+;302.1437:[C16H18N3O3+H]+H+;307.2499:[C19H30NO2+2H]+H+;321.2415:[C19H30N2O2+2H]+H+;341.2373:[C21H28N2O2]+H+;351.1877:[C21H26N3O2-H]+;354.1959:[C20H25N3O3-H]+;355.1806:[C20H26N3O3-H]+;359.2463:[C21H30N2O3]+H+;360.254:[C21H30N2O3+H]+H+;361.2786:[C22H35N2O2+H]+H+;365.1828:[C22H27N2O3-2H]+;389.2704:[C23H35N2O3+H]+H+ UHFFFAOYSA HHOLQDXTONXHBU 563.4271051671402 69.0709_95.9;71.0859_66.6;83.0856_55.9;97.1019_109.2;123.0798_55.9;171.0082_70.6;215.0532_61.3;215.0874_55.9;301.1402_999.0;302.1437_186.5;307.2499_71.9;321.2415_58.6;341.2373_87.9;351.1877_57.3;354.1959_62.6;355.1806_82.6;359.2463_146.5;360.254_82.6;361.2786_159.8;365.1828_69.3;389.2704_226.4 21 71 1518 1518_CNP0140413 0.9518828055473987 0.9294166131233684 InChI=1S/C24H35N3O3/c1-5-25-23(30)27-11-9-17(13-22(28)29)18(15-27)12-21-20-14-19(24(2,3)4)7-6-16(20)8-10-26-21/h6-7,14,17-18H,5,8-13,15H2,1-4H3,(H,25,30)(H,28,29) 1224.0;1324.0;1324.0;1324.0;1224.0;1572.0;1224.0;1324.0;1101.0;1324.0;1224.0;1144.0;1920.0;696.0;796.0;696.0;1877.0;796.0;696.0;753.0;753.0;653.0;1266.0;796.0;2020.0;1521.0;1144.0;1144.0;961.0;1101.0;1061.0;1672.0;1629.0;1529.0;653.0;305.0;1061.0;448.0;1466.0;2037.0 2 69.0709:C([C])([C])([C])[c];71.0859:C([C])([C])([C])[c];81.0689:[c]([c])C([C])([C])[C];83.0856:[c]([c])C([C])([C])[C];93.0698:[c]([c])c([c])[C]([C])[C];95.085:c([c])([c])C([C])([C])[C];97.1019:c([c])([c])C([C])([C])[C];105.0695:[c]1[c]c([C][C])[c][c][c]1;107.0858:[c]([c])c([c])C([C])([C])[C];109.1004:[c]([c])c([c])C([C])([C])[C];119.0849:[c]1[c][c][c][c]c1[C]([C])[C];121.1012:[c]([c][c][C])[c]C([C])([C])[C];129.0533:[c]1[c]c2[C][C]N=[C]c2[c][c]1;131.0852:[c]1[c][c][c][c]c1C([C])([C])[C];133.1007:[c]1[c][c][c][c]c1C([C])([C])[C];135.1163:[c]([c][c][C][C])[c]C([C])([C])[C];145.1011:[c]1[c]c([C])[c][c]c1C([C])([C])[C];147.117:[c]1[c]c([C])[c][c]c1C([C])([C])[C];157.1027:[C]1[C][C]([C]C(=O)[O])[C]([C])[C][N]1;159.1178:[c]1[c]c([C][C])[c][c]c1C([C])([C])[C];161.1332:[c]1[c]c([C][C])[c][c]c1C([C])([C])[C];173.1331:[c]1[c]c([C][C])c([c]c1C([C])([C])[C])[C];211.0964:[C]1[C][C]([C]C(=O)[O])[C]([C])[C]N1C(=N[C])[O];215.0874:[c][c]c1[C][C]N=C([C][C][C][C]C(=O)[O])c1[c];223.1345:[C]([C])N=C(N1[C][C][C]([C][C]=O)[C]([C][C])[C]1)[O];225.1497:[c]1[c]c2[C][C]N=C([C][C][C])c2[c]c1C([C])([C])[C];227.0909:[c]1[c]c2[C][C]N=C([C][C][C][C]C(=O)[O])c2[c][c]1;239.1257:[C]([C])N=C(N1[C][C][C]([C]C(=O)[O])[C]([C][C])[C]1)[O];241.1072:[c]1[c]c2[C][C]N=C([C][C]([C])[C][C]C(=O)[O])c2[c][c]1;241.1468:[C]([C])N=C(N1[C][C][C]([C]C(=O)[O])[C]([C][C])[C]1)[O];261.1738:[C]([C])N=C(N1[C][C][C][C]([C]C=2[c]c([c])[C][C]N2)[C]1)[O];301.1402:[C]1[C]c([c])c([c])C([C][C]2[C]N([C][C][C]2[C]C(=O)[O])C(=[N])[O])=N1;302.1437:[C]1[C]c([c])c([c])C([C][C]2[C]N([C][C][C]2[C]C(=O)[O])C(=[N])[O])=N1;339.2232:[c]1[c]c2[C][C]N=C([C][C]3[C]N([C][C][C]3[C])C(=[N])[O])c2[c]c1C([C])([C])[C];341.2373:[c]1[c]c2[C][C]N=C([C][C]3[C][N][C][C][C]3[C]C(=O)[O])c2[c]c1C([C])([C])[C];354.1959:[c]1[c]c2[C][C]N=C([C][C]3[C]N([C][C][C]3[C]C(=O)[O])[C][O])c2[c]c1[C]([C])[C];355.1806:[C]([C])N=C(N1[C][C][C]([C]C(=O)[O])[C]([C]C=2c3[c][c][c][c]c3[C][C]N2)[C]1)[O];359.2463:[c]1[c]c([C])c([c]c1C([C])([C])[C])C([C][C]2[C]N([C][C][C]2[C]C(=O)[O])[C][O])=[N];360.254:[C]1[C][c]c([c]c([c])C([C])([C])[C])C([C][C]2[C]N([C][C][C]2[C]C(=O)[O])[C][O])=N1;389.2704:[C]([C])N=C(N1[C][C][C]([C]C(=O)[O])[C]([C]C=2c([c][c]C([C])([C])[C])[c][C][C]N2)[C]1)[O] 413.26784198 CNP0294019 C24H35N3O3 69.0709:[C5H9]+;71.0859:[C5H9+H]+H+;81.0689:[C6H10-H]+;83.0856:[C6H10]+H+;93.0698:[C7H9]+;95.085:[C7H11]+;97.1019:[C7H11+H]+H+;105.0695:[C8H7+H]+H+;107.0858:[C8H12-H]+;109.1004:[C8H12]+H+;119.0849:[C9H9+H]+H+;121.1012:[C9H13]+;129.0533:[C9H7N]+;131.0852:[C10H12-H]+;133.1007:[C10H12]+H+;135.1163:[C10H15]+;145.1011:[C11H14-H]+;147.117:[C11H14]+H+;157.1027:[C8H13NO2+H]+H+;159.1178:[C12H16-H]+;161.1332:[C12H16]+H+;173.1331:[C13H16]+H+;211.0964:[C10H16N2O3-H]+;215.0874:[C13H14NO2-H]+;223.1345:[C12H16N2O2+2H]+H+;225.1497:[C16H20N-H]+;227.0909:[C14H14NO2-H]+;239.1257:[C12H19N2O3]+;241.1072:[C15H16NO2-H]+;241.1468:[C12H19N2O3+H]+H+;261.1738:[C15H21N3O+H]+H+;301.1402:[C16H20N3O3-H]+;302.1437:[C16H20N3O3]+;339.2232:[C21H29N3O]+;341.2373:[C21H29N2O2]+;354.1959:[C21H27N2O3-H]+;355.1806:[C20H26N3O3-H]+;359.2463:[C21H28N2O3+2H]+H+;360.254:[C21H29N2O3+2H]+H+;389.2704:[C22H33N3O3+H]+H+ UHFFFAOYSA WRGFGCAOSZEPBD 556.7635195065852 69.0709_95.9;71.0859_66.6;81.0689_129.2;83.0856_55.9;93.0698_159.8;95.085_173.2;97.1019_109.2;105.0695_101.2;107.0858_98.6;109.1004_159.8;119.0849_105.2;121.1012_133.2;129.0533_75.9;131.0852_99.9;133.1007_75.9;135.1163_126.5;145.1011_98.6;147.117_130.5;157.1027_70.6;159.1178_159.8;161.1332_173.2;173.1331_61.3;211.0964_59.9;215.0874_55.9;223.1345_87.9;225.1497_55.9;227.0909_159.8;239.1257_199.8;241.1072_69.3;241.1468_133.2;261.1738_89.2;301.1402_999.0;302.1437_186.5;339.2232_63.9;341.2373_87.9;354.1959_62.6;355.1806_82.6;359.2463_146.5;360.254_82.6;389.2704_226.4 40 71 1518 1518_CNP0294019 0.9512855271539512 0.9034993419498232 InChI=1S/C24H35N3O3/c1-4-17(2)11-9-7-5-6-8-10-12-19(28)14-13-18-15-20-22(29)16-21(25-3)24(30)23(20)27-26-18/h13-17,19,25,28H,4-12H2,1-3H3 796.0;348.0;1469.0;796.0;348.0;448.0;796.0;2181.0;2385.0;1056.0;1573.0;653.0;448.0;696.0;796.0;853.0;1469.0;853.0;753.0;1244.0 2 69.0709:[C]([C])[C]([C])[C];71.0859:[C]([C])[C]([C])[C];83.0856:[C]([C])[C][C]([C])[C];97.1019:[C]([C])[C][C][C]([C])[C];123.0798:[C]([C])[C][C]([C]=[C][c][c])[O];171.0082:[c]1[c]c2C([C]=C(C(c2nn1)=O)[N])=O;215.0532:[C](=[C]c1[c]c2C([C]=[C]C(c2nn1)=O)=O)[C][O];215.0874:[C]([C])[C][C][C]([C]=[C]c1[c]c([C]=O)[c]nn1)[O];301.1402:[C]([C])[C][C][C]([C]=[C]c1[c]c2C([C]=C(C(c2nn1)=O)[N][C])=O)[O];302.1437:[C]([C])[C][C][C]([C]=[C]c1[c]c2C([C]=C(C(c2nn1)=O)[N][C])=O)[O];307.2499:[C]([C])[C]([C])[C][C][C][C][C][C][C][C][C]([C]=[C]c([c][c][C]=O)[n])[O];321.2415:[C]([C])[C]([C])[C][C][C][C][C][C][C][C][C]([C]=[C]c([c][c][C]=O)n[n])[O];341.2373:[C]([C])[C]([C])[C][C][C][C][C][C][C][C][C][C]=[C]c1[c]c([C]=O)c([C]=O)nn1;354.1959:[C]([C][C][C][C][C][C])[C][C][C][C]([C]=[C]c1[c]c2C([C]=[C]C(c2nn1)=O)=O)[O];355.1806:[C]([C][C][C][C])[C][C][C][C]([C]=[C]c1[c]c2C([C]=C(C(c2nn1)=O)[N][C])=O)[O];359.2463:[C]([C])[C]([C])[C][C][C][C][C][C][C][C][C]([C]=[C]c1[c]c([C]=O)c([C]=O)nn1)[O];360.254:[C]([C])[C]([C])[C][C][C][C][C][C][C][C][C]([C]=[C]c1[c]c([C]=O)c([C]=O)nn1)[O];361.2786:[C]([C])[C]([C])[C][C][C][C][C][C][C][C][C]([C]=[C]c([c][c]C([C]=[C][N][C])=O)[n])[O];365.1828:[C]([C][C][C][C][C]([C])[C])[C][C][C][C]([C]=[C]c1[c]c2C([C]=[C]C(c2nn1)=O)=O)[O];389.2704:[C]([C])[C]([C])[C][C][C][C][C][C][C][C][C]([C]=[C]c([c][c]C([C]=C([C]=O)[N][C])=O)[n])[O] 413.26784198 CNP0239162 C24H35N3O3 69.0709:[C5H10-H]+;71.0859:[C5H11]+;83.0856:[C6H12-H]+;97.1019:[C7H14-H]+;123.0798:[C8H11O]+;171.0082:[C8H3N3O2-2H]+;215.0532:[C11H5N2O3+H]+H+;215.0874:[C12H13N2O2-2H]+;301.1402:[C16H18N3O3]+H+;302.1437:[C16H18N3O3+H]+H+;307.2499:[C19H30NO2+2H]+H+;321.2415:[C19H30N2O2+2H]+H+;341.2373:[C21H28N2O2]+H+;354.1959:[C21H25N2O3]+H+;355.1806:[C20H26N3O3-H]+;359.2463:[C21H30N2O3]+H+;360.254:[C21H30N2O3+H]+H+;361.2786:[C22H35N2O2+H]+H+;365.1828:[C22H27N2O3-2H]+;389.2704:[C23H35N2O3+H]+H+ UHFFFAOYSA WTRVVOIWIXMDPH 541.2378758814974 69.0709_95.9;71.0859_66.6;83.0856_55.9;97.1019_109.2;123.0798_55.9;171.0082_70.6;215.0532_61.3;215.0874_55.9;301.1402_999.0;302.1437_186.5;307.2499_71.9;321.2415_58.6;341.2373_87.9;354.1959_62.6;355.1806_82.6;359.2463_146.5;360.254_82.6;361.2786_159.8;365.1828_69.3;389.2704_226.4 20 71 1518 1518_CNP0239162 0.9341512914132448 0.8960530058603166 InChI=1S/C24H35N3O3/c1-30-15-14-26(17-19-8-7-13-25-12-6-5-11-22(19)25)24(29)20-16-23(28)27(18-20)21-9-3-2-4-10-21/h2-4,9-10,19-20,22H,5-8,11-18H2,1H3 958.0;1324.0;1058.0;1639.0;1158.0;1158.0;1001.0;1201.0;1201.0;1001.0;753.0;1201.0;1001.0;865.0;1001.0;908.0;1101.0;796.0;1353.0;1048.0;1013.0;1001.0;1213.0;1213.0;1113.0;1213.0;1549.0;1977.0 2 69.0709:[C]([C][C])[C][C];71.0859:[C]([C][C])[C][C];129.0533:[c]1[c][c][c]c([c]1)N([C])[C][C];131.0852:[C]([C][N]C([C][C])=O)O[C];145.1011:[C]([C][N]C([C]([C])[C])=O)O[C];157.1027:[C]([C]N([C])C([C]([C])[C])=O)O[C];159.1178:[C]([C]N([C])C([C]([C])[C])=O)O[C];173.1331:[C]([C][C])[C][C]N([C][C]O[C])[C]=O;211.0964:[C]([C]N([C][C])C([C]1[C]C([N][C]1)=O)=O)O[C];215.0874:[c]1[c][c][c]c([c]1)N2[C][C]([C]C2=O)C([N][C])=O;223.1345:[C]1[C][C][N][C]([C][C])[C]1[C]N([C][C]O[C])[C]=O;225.1497:[C]1[C][C][N][C]([C][C])[C]1[C]N([C][C]O[C])[C]=O;227.0909:[c]1[c][c][c]c([c]1)N2[C][C]([C]C2=O)C([N][C][C])=O;239.1257:[C]([C])[C][C]N([C][C]O[C])C([C]1[C]C([N][C]1)=O)=O;241.1072:[c]1[c][c][c]c([c]1)N2[C][C]([C]C2=O)C(N([C][C])[C])=O;241.1468:[C]([C])[C][C]N([C][C]O[C])C([C]1[C]C([N][C]1)=O)=O;301.1402:[c]1[c][c][c]c([c]1)N2[C][C]([C]C2=O)C(N([C][C]O[C])[C][C][C])=O;307.2499:[C]1[C][C][C]2[C]([C][C][C]N2[C]1)[C]N([C][C]O[C])C([C]([C][C])[C])=O;321.2415:[C]1[C][C][C]2[C]([C][C][C]N2[C]1)[C]N([C][C]O[C])C([C]3[C][C][N][C]3)=O;339.2232:[c]1[c][c][c]c([c]1)[N][C][C]C(N([C][C])[C][C]2[C][C][C]N3[C][C][C][C][C]23)=O;341.2373:[c]1[c][c][c]c([c]1)[N][C][C]([C])C(N([C])[C][C]2[C][C][C]N3[C][C][C][C][C]23)=O;351.1877:[c]1[c][c][c]c([c]1)N2[C][C]([C]C2=O)C(N([C][C])[C][C]3[C][C][C][N][C]3[C][C])=O;354.1959:[c]1[c][c][c]c([c]1)N2[C][C]([C]C2=O)C(N([C][C][O])[C][C]3[C][C][C][N][C]3[C])=O;355.1806:[c]1[c][c][c]c([c]1)N2[C][C]([C]C2=O)C(N([C][C][O])[C][C]3[C][C][C][N][C]3[C])=O;359.2463:[c]1[c][c][c]c([c]1)[N][C][C]C(N([C][C][O])[C][C]2[C][C][C]N3[C][C][C][C][C]23)=O;360.254:[c]1[c][c][c]c([c]1)[N][C][C]C(N([C][C]O[C])[C][C]2[C][C][C]N([C][C])[C]2[C])=O;361.2786:[C]1[C][C][C]2[C]([C][C][C]N2[C]1)[C]N([C][C]O[C])C([C]([C])[C][N]c([c][c])[c])=O;389.2704:[C]1[C][C][C]2[C]([C][C][C]N2[C]1)[C]N([C][C]O[C])C([C]3[C]C(N([C]3)c([c][c])[c])=O)=O 413.26784198000007 CNP0143907 C24H35N3O3 69.0709:[C5H9]+;71.0859:[C5H9+H]+H+;129.0533:[C9H9N-2H]+;131.0852:[C6H10NO2+2H]+H+;145.1011:[C7H12NO2+2H]+H+;157.1027:[C8H14NO2]+H+;159.1178:[C8H14NO2+2H]+H+;173.1331:[C9H16NO2+2H]+H+;211.0964:[C10H15N2O3]+;215.0874:[C12H12N2O2-H]+;223.1345:[C12H21N2O2-2H]+;225.1497:[C12H21N2O2]+;227.0909:[C13H13N2O2-2H]+;239.1257:[C12H19N2O3]+;241.1072:[C14H15N2O2-2H]+;241.1468:[C12H19N2O3+H]+H+;301.1402:[C17H22N2O3-H]+;307.2499:[C18H30N2O2]+H+;321.2415:[C18H30N3O2]+H+;339.2232:[C21H29N3O]+;341.2373:[C21H30N3O]+H+;351.1877:[C21H27N3O2-2H]+;354.1959:[C20H26N3O3-2H]+;355.1806:[C20H26N3O3-H]+;359.2463:[C21H30N3O2+2H]+H+;360.254:[C21H31N3O2+2H]+H+;361.2786:[C21H33N3O2+H]+H+;389.2704:[C22H33N3O3+H]+H+ UHFFFAOYSA GYPZCSZYZUCJAX 536.7771763092246 69.0709_95.9;71.0859_66.6;129.0533_75.9;131.0852_99.9;145.1011_98.6;157.1027_70.6;159.1178_159.8;173.1331_61.3;211.0964_59.9;215.0874_55.9;223.1345_87.9;225.1497_55.9;227.0909_159.8;239.1257_199.8;241.1072_69.3;241.1468_133.2;301.1402_999.0;307.2499_71.9;321.2415_58.6;339.2232_63.9;341.2373_87.9;351.1877_57.3;354.1959_62.6;355.1806_82.6;359.2463_146.5;360.254_82.6;361.2786_159.8;389.2704_226.4 28 71 1518 1518_CNP0143907 0.9283255901422944 0.8942863902255461 InChI=1S/C24H35N3O3/c1-24(2,3)10-12-25-21-14-22(29)20(15-28)19(21)13-17-9-11-26-23(27-17)16-30-18-7-5-4-6-8-18/h4-9,11,19-22,25,28-29H,10,12-16H2,1-3H3 753.0;348.0;1324.0;1201.0;753.0;1244.0;753.0;1244.0;696.0;796.0;796.0;796.0;2120.0;753.0;1674.0;865.0;2022.0;1101.0;1144.0;696.0;1529.0;1586.0;360.0;696.0;796.0;448.0;1573.0;1673.0 2 69.0709:[C][C][C]([C])[C];71.0859:C([C])([C])([C])[C];119.0849:[C]([C][O])[C]([C][C][N])[O];131.0852:[C]1([C][O])[C][C]([C][C]1[O])[N];133.1007:[C]([C][O])[C]([C][C][N][C])[O];145.1011:[C]1([C])[C]([C][O])[C]([C][C]1[N])[O];147.117:[C]([C])[N][C][C][C]([C][C][O])[O];157.1027:[C]1([C])[C]([C][O])[C]([C][C]1[N][C])[O];159.1178:[C]1([C])[C]([C][O])[C]([C][C]1[N][C])[O];173.1331:[C]([C])[N][C]1[C][C]([C]([C][O])[C]1[C])[O];211.0964:[c]1[c][c][c]c([c]1)O[C]c2n[c][c]c([C][C])n2;215.0874:[c]([c])[c]O[C]c1n[c][c]c([C][C][C][C][O])n1;223.1345:[c]1[c]c([C][C]2[C]([C][O])[C]([C][C]2[N])[O])n[c]n1;225.1497:[c]([c]c([C][C]1[C]([C][O])[C]([C][C]1[N][C])[O])[n])[n];239.1257:[c]1[c]c([C][C]2[C]([C][O])[C]([C][C]2)[O])nc([C][O])n1;241.1072:[c]1[c][c][c]c([c]1)O[C][c]nc([c][c])[C][C][C][C][O];241.1468:[c]1[c][c][c]c([c]1)O[C]c2n[c][c]c([C][C][C][C])n2;261.1738:[c]1[c]c([C][C][C]([C][C][O])[N][C][C]C([C])([C])[C])n[c]n1;301.1402:[c]1[c][c][c]c([c]1)O[C]c2n[c][c]c([C][C][C]([C][O])[C]([C])[O])n2;302.1437:[c]([c])c([c])O[C]c1n[c][c]c([C][C]2[C]([C][O])[C]([C][C]2[N])[O])n1;307.2499:[c][c]c([C][C]1[C]([C][O])[C]([C][C]1[N][C][C]C([C])([C])[C])[O])n[c][C];321.2415:[c]1[c]c([C][C]2[C]([C][O])[C]([C][C]2[N][C][C]C([C])([C])[C])[O])nc([C])n1;339.2232:[c]1[c][c][c]c([c]1)O[C]c2n[c][c]c([C][C][C]([C])[N][C][C]C([C])([C])[C])n2;341.2373:[c]1[c][c][c]c([c]1)O[C]c2n[c][c]c([C][C][C]([C])[N][C][C]C([C])([C])[C])n2;355.1806:[c]1[c][c][c]c([c]1)O[C]c2n[c][c]c([C][C]3[C]([C][O])[C]([C][C]3[N][C][C])[O])n2;359.2463:[c]1[c][c][c]c([c]1)O[C][c]n[c][C][C]2[C]([C][O])[C]([C][C]2[N][C][C][C]([C])[C])[O];360.254:[c]1[c][c][c]c([c]1)O[C][c]n[c][C][C]2[C]([C][O])[C]([C][C]2[N][C][C][C]([C])[C])[O];389.2704:[c]([c])c([c])O[C]c1n[c][c]c([C][C]2[C]([C][O])[C]([C][C]2[N][C][C]C([C])([C])[C])[O])n1 413.26784198 CNP0079594 C24H35N3O3 69.0709:[C5H10-H]+;71.0859:[C5H11]+;119.0849:[C5H10NO2+2H]+H+;131.0852:[C6H11NO2+H]+H+;133.1007:[C6H12NO2+2H]+H+;145.1011:[C7H13NO2+H]+H+;147.117:[C7H14NO2+2H]+H+;157.1027:[C8H15NO2]+;159.1178:[C8H15NO2+H]+H+;173.1331:[C9H17NO2+H]+H+;211.0964:[C13H12N2O-H]+;215.0874:[C12H13N2O2-2H]+;223.1345:[C11H15N3O2+H]+H+;225.1497:[C11H17N3O2+H]+H+;239.1257:[C12H16N2O3+2H]+H+;241.1072:[C15H16NO2-H]+;241.1468:[C15H15N2O+H]+H+;261.1738:[C15H24N3O-H]+;301.1402:[C17H20N2O3]+H+;302.1437:[C16H20N3O3]+;307.2499:[C18H30N2O2]+H+;321.2415:[C18H30N3O2]+H+;339.2232:[C21H29N3O]+;341.2373:[C21H29N3O+H]+H+;355.1806:[C20H26N3O3-H]+;359.2463:[C21H30N2O3]+H+;360.254:[C21H30N2O3+H]+H+;389.2704:[C22H33N3O3+H]+H+ UHFFFAOYSA JNQMGNUNFNWSLT 535.7188918708556 69.0709_95.9;71.0859_66.6;119.0849_105.2;131.0852_99.9;133.1007_75.9;145.1011_98.6;147.117_130.5;157.1027_70.6;159.1178_159.8;173.1331_61.3;211.0964_59.9;215.0874_55.9;223.1345_87.9;225.1497_55.9;239.1257_199.8;241.1072_69.3;241.1468_133.2;261.1738_89.2;301.1402_999.0;302.1437_186.5;307.2499_71.9;321.2415_58.6;339.2232_63.9;341.2373_87.9;355.1806_82.6;359.2463_146.5;360.254_82.6;389.2704_226.4 28 71 1518 1518_CNP0079594 0.9371484114779306 0.8560671472089117 InChI=1S/C24H35N3O3/c1-30-15-7-14-26(17-20-9-6-13-25-12-5-4-11-22(20)25)23(28)18-27-16-19-8-2-3-10-21(19)24(27)29/h2-3,8,10,20,22H,4-7,9,11-18H2,1H3 958.0;1324.0;1058.0;1553.0;1191.0;710.0;753.0;958.0;1058.0;1101.0;1449.0;753.0;1158.0;958.0;865.0;1772.0;908.0;1170.0;796.0;1439.0;1091.0;1001.0;1213.0;1213.0;1113.0;1449.0;1549.0;1877.0 2 69.0709:[C]([C][C])[C][C];71.0859:[C]([C][C])[C][C];105.0695:[c]1[c][c]c([C])c([c]1)[C];129.0533:[c]1[c][c]c2[C]N([C])[C]c2[c]1;131.0852:[C]([C][C]O[C])[N]C([C])=O;145.1011:[C]([C][C]O[C])N([C])C([C])=O;157.1027:[C]([C][C]O[C])N([C])C([C][N])=O;159.1178:[C]([C][C]O[C])N([C])C([C][N])=O;173.1331:[C]([C][C]O[C])N([C])C([C][N][C])=O;211.0964:[C]([C][C]O[C])N([C][C][C])C([C][N][C]=O)=O;215.0874:[c]1[c][c]c2[C]N([C]C([N][C][C])=O)C(c2[c]1)=O;223.1345:[C]1[C][C][N][C][C]1[C]N([C][C][C]O[C])C([C])=O;225.1497:[C]1[C][C][N][C][C]1[C]N([C][C][C]O[C])C([C])=O;227.0909:[c]1[c][c]c2[C]N([C]C([N][C][C][C])=O)C(c2[c]1)=O;239.1257:[C]([C][C]O[C])N([C])C([C]N1[C]c([c])[c]C1=O)=O;241.1072:[c]1[c][c]c2[C]N([C]C(N([C][C][C])[C])=O)C(c2[c]1)=O;261.1738:[C]1[C][C][C]2[C]([C][C][C]N2[C]1)[C]N([C][C][C])C([C][N])=O;301.1402:[c]1[c][c]c2[C]N([C]C(N([C][C][C]O[C])[C][C][C])=O)C(c2[c]1)=O;321.2415:[C]1[C][C][C]2[C]([C][C][C]N2[C]1)[C]N([C][C][C]O[C])[C][C]N([C])[C]=O;339.2232:[c]1[c][c]c2[C]N([C][C]N([C])[C][C]3[C][C][C]N4[C][C][C][C][C]34)C(c2[c]1)=O;341.2373:[c]1[c][c]c([C][N][C]C(N([C][C])[C][C]2[C][C][C]N3[C][C][C][C][C]23)=O)[c][c]1;351.1877:[c]1[c][c]c2[C]N([C]C(N([C][C][C])[C][C]3[C][C][C][N][C]3[C][C])=O)C(c2[c]1)=O;354.1959:[c]1[c][c]c2[C]N([C]C(N([C][C][C][O])[C][C]3[C][C][C][N][C]3[C])=O)C(c2[c]1)=O;355.1806:[c]1[c][c]c2[C]N([C]C(N([C][C][C][O])[C][C]3[C][C][C][N][C]3[C])=O)C(c2[c]1)=O;359.2463:[c]1[c][c]c([C][N][C]C(N([C][C][C]O[C])[C][C]2[C][C][C]N([C][C])[C]2)=O)[c][c]1;360.254:[c]1[c][c]c([C][N][C]C(N([C][C][C]O[C])[C][C]2[C][C][C]N([C][C])[C]2)=O)[c][c]1;361.2786:[c][c][c][c][C][N][C]C(N([C][C][C]O[C])[C][C]1[C][C][C]N([C][C])[C]1[C][C])=O;389.2704:[C]1[C][C][C]2[C]([C][C][C]N2[C]1)[C]N([C][C][C]O[C])C([C]N3[C][c]c([c][c])C3=O)=O 413.26784198000007 CNP0229513 C24H35N3O3 69.0709:[C5H9]+;71.0859:[C5H9+H]+H+;105.0695:[C8H6+2H]+H+;129.0533:[C9H8N-H]+;131.0852:[C6H11NO2+H]+H+;145.1011:[C7H13NO2+H]+H+;157.1027:[C7H13N2O2]+;159.1178:[C7H13N2O2+H]+H+;173.1331:[C8H15N2O2+H]+H+;211.0964:[C10H16N2O3-H]+;215.0874:[C12H12N2O2-H]+;223.1345:[C12H21N2O2-2H]+;225.1497:[C12H21N2O2]+;227.0909:[C13H13N2O2-2H]+;239.1257:[C12H16N2O3+2H]+H+;241.1072:[C14H15N2O2-2H]+;261.1738:[C15H25N3O-2H]+;301.1402:[C17H22N2O3-H]+;321.2415:[C18H31N3O2]+;339.2232:[C21H28N3O]+H+;341.2373:[C21H30N3O]+H+;351.1877:[C21H27N3O2-2H]+;354.1959:[C20H26N3O3-2H]+;355.1806:[C20H26N3O3-H]+;359.2463:[C21H31N3O2+H]+H+;360.254:[C21H31N3O2+2H]+H+;361.2786:[C21H34N3O2]+H+;389.2704:[C22H33N3O3+H]+H+ UHFFFAOYSA KBJJUMVTEAILRL 512.8237983741845 69.0709_95.9;71.0859_66.6;105.0695_101.2;129.0533_75.9;131.0852_99.9;145.1011_98.6;157.1027_70.6;159.1178_159.8;173.1331_61.3;211.0964_59.9;215.0874_55.9;223.1345_87.9;225.1497_55.9;227.0909_159.8;239.1257_199.8;241.1072_69.3;261.1738_89.2;301.1402_999.0;321.2415_58.6;339.2232_63.9;341.2373_87.9;351.1877_57.3;354.1959_62.6;355.1806_82.6;359.2463_146.5;360.254_82.6;361.2786_159.8;389.2704_226.4 28 71 1518 1518_CNP0229513 0.912787189547332 0.8559381838245952 InChI=1S/C24H35N3O3/c1-18(27-17-19-8-3-4-10-21(19)24(27)29)23(28)26(14-15-30-2)16-20-9-7-13-25-12-6-5-11-22(20)25/h3-4,8,10,18,20,22H,5-7,9,11-17H2,1-2H3 958.0;1324.0;1058.0;1553.0;710.0;753.0;958.0;1058.0;1101.0;1449.0;753.0;1158.0;958.0;865.0;1772.0;908.0;1170.0;796.0;1439.0;1048.0;1001.0;896.0;1201.0;1101.0;1449.0;1549.0;1877.0 2 69.0709:[C]([C][C])[C][C];71.0859:[C]([C][C])[C][C];105.0695:[c]1[c][c]c([C])c([c]1)[C];131.0852:[C]([C][N]C([C][C])=O)O[C];145.1011:[C]([C]N([C])C([C][C])=O)O[C];157.1027:[C]([C]N([C])C([C]([C])[N])=O)O[C];159.1178:[C]([C]N([C])C([C]([C])[N])=O)O[C];173.1331:[C]([C]N([C])C([C]([C])[N][C])=O)O[C];211.0964:[C]([C]N([C][C][C])C([C]([C])[N][C]=O)=O)O[C];215.0874:[c]1[c][c]c2[C]N([C]([C])C([N][C])=O)C(c2[c]1)=O;223.1345:[C]1[C][C][N][C][C]1[C]N([C][C]O[C])C([C][C])=O;225.1497:[C]1[C][C][N][C][C]1[C]N([C][C]O[C])C([C][C])=O;227.0909:[c]1[c][c]c2[C]N([C]([C])C([N][C][C])=O)C(c2[c]1)=O;239.1257:[C]([C]N([C])C([C]([C])N1[C]c([c])[c]C1=O)=O)O[C];241.1072:[c]1[c][c]c2[C]N([C]([C])C(N([C][C])[C])=O)C(c2[c]1)=O;261.1738:[C]1[C][C][C]2[C]([C][C][C]N2[C]1)[C]N([C][C])C([C]([C])[N])=O;301.1402:[c]1[c][c]c2[C]N([C]([C])C(N([C][C]O[C])[C][C][C])=O)C(c2[c]1)=O;321.2415:[C]1[C][C][C]2[C]([C][C][C]N2[C]1)[C]N([C][C]O[C])[C][C]([C])N([C])[C]=O;339.2232:[c]1[c][c]c2[C]N([C]([C])[C][N][C][C]3[C][C][C]N4[C][C][C][C][C]34)C(c2[c]1)=O;341.2373:[c]1[c][c]c([C][N][C]([C])C(N([C])[C][C]2[C][C][C]N3[C][C][C][C][C]23)=O)[c][c]1;351.1877:[c]1[c][c]c2[C]N([C]C(N([C])[C][C]3[C][C][C]N4[C][C][C][C][C]34)=O)C(c2[c]1)=O;354.1959:[c]1[c][c]c2[C]N([C]C(N([C][C]O[C])[C][C][C]3[C][C][C][C][N]3)=O)C(c2[c]1)=O;355.1806:[c]1[c][c]c2[C]N([C]C(N([C][C]O[C])[C][C][C]3[C][C][C][C][N]3)=O)C(c2[c]1)=O;359.2463:[c]1[c][c]c([C][N][C]([C])C(N([C][C]O[C])[C][C]2[C][C][C]N([C][C])[C]2)=O)[c][c]1;360.254:[c]1[c][c]c([C][N][C]([C])C(N([C][C]O[C])[C][C]2[C][C][C]N([C][C])[C]2)=O)[c][c]1;361.2786:[c][c][c][c][C][N][C]([C])C(N([C][C]O[C])[C][C]1[C][C][C]N([C][C])[C]1[C][C])=O;389.2704:[C]1[C][C][C]2[C]([C][C][C]N2[C]1)[C]N([C][C]O[C])C([C]([C])N3[C][c]c([c][c])C3=O)=O 413.26784198000007 CNP0345859 C24H35N3O3 69.0709:[C5H9]+;71.0859:[C5H9+H]+H+;105.0695:[C8H6+2H]+H+;131.0852:[C6H11NO2+H]+H+;145.1011:[C7H13NO2+H]+H+;157.1027:[C7H13N2O2]+;159.1178:[C7H13N2O2+H]+H+;173.1331:[C8H15N2O2+H]+H+;211.0964:[C10H16N2O3-H]+;215.0874:[C12H12N2O2-H]+;223.1345:[C12H21N2O2-2H]+;225.1497:[C12H21N2O2]+;227.0909:[C13H13N2O2-2H]+;239.1257:[C12H16N2O3+2H]+H+;241.1072:[C14H15N2O2-2H]+;261.1738:[C15H25N3O-2H]+;301.1402:[C17H22N2O3-H]+;321.2415:[C18H31N3O2]+;339.2232:[C21H28N3O]+H+;341.2373:[C21H30N3O]+H+;351.1877:[C21H27N3O2-2H]+;354.1959:[C20H26N3O3-2H]+;355.1806:[C20H26N3O3-H]+;359.2463:[C21H31N3O2+H]+H+;360.254:[C21H31N3O2+2H]+H+;361.2786:[C21H34N3O2]+H+;389.2704:[C22H33N3O3+H]+H+ UHFFFAOYSA NWHXADSMJPJTPT 512.7465433448191 69.0709_95.9;71.0859_66.6;105.0695_101.2;131.0852_99.9;145.1011_98.6;157.1027_70.6;159.1178_159.8;173.1331_61.3;211.0964_59.9;215.0874_55.9;223.1345_87.9;225.1497_55.9;227.0909_159.8;239.1257_199.8;241.1072_69.3;261.1738_89.2;301.1402_999.0;321.2415_58.6;339.2232_63.9;341.2373_87.9;351.1877_57.3;354.1959_62.6;355.1806_82.6;359.2463_146.5;360.254_82.6;361.2786_159.8;389.2704_226.4 27 71 1518 1518_CNP0345859 0.9122952388163164 0.8432532851671606 InChI=1S/C25H35NO4/c1-16-6-5-10-25(2)14-23-18(13-20(16)25)19(24(27)30-23)15-26-11-9-17-7-8-21(28-3)22(12-17)29-4/h7-8,12-13,16,18-19,23,26H,5-6,9-11,14-15H2,1-4H3 796.0;1324.0;696.0;1392.0;1404.0;1408.0;1308.0;1404.0;1244.0;1044.0;960.0;1244.0;796.0;1529.0;1504.0;796.0;1256.0;1056.0;1244.0;808.0;1256.0;1268.0;448.0;1492.0;1392.0;1584.0;1404.0;920.0;1256.0;1056.0;1144.0;1324.0;1604.0;696.0 2 69.0709:[C]([C][C])[C][C];71.0859:[C]([C][C])[C][C];81.0689:[C]([C])([C])[C]=[C][C];83.0856:[C]([C])[C]([C])[C][C];93.0698:[C]1[C][C][C]([C])[C][C]1;95.085:[C]1[C][C][C]([C])[C][C]1;97.1019:[C][C][C][C]([C])[C][C];105.0695:[C]1[C][C][C]([C])C(=[C])[C]1;107.0858:[C]1[C][C][C]([C])C(=[C])[C]1;109.1004:[C]1[C][C][C]([C])[C][C]1[C];119.0849:[C]1[C][C]C([C])([C])C(=[C])[C]1;121.1012:[C]1[C][C][C]([C])C(=[C])[C]1[C];123.0798:[c][c]c([C][C])[c][c]O[C];133.1007:[C]([C])C1=[C][C][C][C]C1([C])[C];135.1163:[C]1[C][C]C([C])([C])C(=[C])[C]1[C];145.1011:[C]1[C][C]C2([C])[C][C][C][C]=C2[C]1;147.117:[C]1[C][C]C2([C])[C][C][C][C]=C2[C]1;157.1027:[C]([C])[N][C][C]1[C][C]([C])OC1=O;161.1332:[C]1[C][C]C2([C])[C][C][C][C]=C2[C]1[C];173.1331:[C]1[C][C]C2([C])[C][C][C]([C]=C2[C]1[C])[C];239.1257:[c]1[c]c([C][C][N][C][C]C(=O)[O])[c]c(c1[O])O[C];261.1738:[C]1[C][C]C2([C])[C][C]3[C]([C]=C2[C]1[C])[C]([C][N][C])C(=O)O3;301.1402:[c]1[c]c([C][C][N][C][C]2[C]([C]=[C])[C]OC2=O)[c]c(c1O[C])O[C];302.1437:[c]1[c]c([C][C][N][C][C]2[C]([C]=[C])[C]OC2=O)[c]c(c1O[C])O[C];339.2232:[C]1[C][C]C2([C])[C][C]3[C]([C]=C2[C]1[C])[C]([C][N][C][C]c([c][c])[c][c])C(=O)O3;341.2373:[c]1[c]c([C][C][N][C][C][C]2[C]=C([C][C])C([C])([C])[C][C]2)[c]c(c1O[C])O[C];347.1741:[C]1[C][C]C2([C])[C][C]3[C]([C]=C2[C]1[C])[C]([C][N][C][C]c4[c][c][c][c][c]4)C(=O)O3;351.1877:[c]1[c]c([C][C][N][C][C]2[C]3[C]=C([C]([C])[C])[C]([C])[C][C]3OC2=O)[c]c([c]1)O[C];354.1959:[c]1[c]c([C][C][N][C][C]2[C]3[C]=C([C]([C])[C])[C]([C])[C][C]3OC2=O)[c]c([c]1)O[C];355.1806:[c]1[c]c([C][C][N][C][C]2[C]3[C]=C([C])[C]([C])[C][C]3OC2=O)[c]c(c1O[C])O[C];359.2463:[C]1[C][C]C2([C])[C][C]3[C]([C]=C2[C]1[C])[C]([C][N][C][C]c([c])[c][c]O[C])C(=O)O3;360.254:[c]1[c]c([C][C][N][C][C][C]2[C]=C([C][C])C([C])([C])[C][C]2[O])[c]c(c1O[C])O[C];385.2102:[c]1[c]c([C][C][N][C][C]2[C]3[C]=C([C]([C])[C])[C]([C])[C][C]3OC2=O)[c]c(c1O[C])O[C];389.2704:[C]1[C][C]C2([C])[C][C]3[C]([C]=C2[C]1[C])[C]([C][N][C][C][c][c]c([c]O[C])O[C])C(=O)O3 413.2566086 CNP0225955 C25H35NO4 69.0709:[C5H10-H]+;71.0859:[C5H10]+H+;81.0689:[C6H8]+H+;83.0856:[C6H10]+H+;93.0698:[C7H10-H]+;95.085:[C7H10]+H+;97.1019:[C7H12]+H+;105.0695:[C8H11-2H]+;107.0858:[C8H11]+;109.1004:[C8H13]+;119.0849:[C9H13-2H]+;121.1012:[C9H14-H]+;123.0798:[C8H10O]+H+;133.1007:[C10H14-H]+;135.1163:[C10H16-H]+;145.1011:[C11H15-2H]+;147.117:[C11H15]+;157.1027:[C8H12NO2+2H]+H+;161.1332:[C12H18-H]+;173.1331:[C13H19-2H]+;239.1257:[C12H14NO4+2H]+H+;261.1738:[C16H24NO2-H]+;301.1402:[C17H20NO4-H]+;302.1437:[C17H20NO4]+;339.2232:[C22H28NO2]+H+;341.2373:[C22H31NO2]+;347.1741:[C23H27NO2-2H]+;351.1877:[C22H27NO3-2H]+;354.1959:[C22H27NO3]+H+;355.1806:[C21H26NO4-H]+;359.2463:[C22H31NO3+H]+H+;360.254:[C22H31NO3+2H]+H+;385.2102:[C23H31NO4]+;389.2704:[C23H33NO4+H]+H+ UHFFFAOYSA OGMOAZOYJFBAAJ 505.1477026081944 69.0709_95.9;71.0859_66.6;81.0689_129.2;83.0856_55.9;93.0698_159.8;95.085_173.2;97.1019_109.2;105.0695_101.2;107.0858_98.6;109.1004_159.8;119.0849_105.2;121.1012_133.2;123.0798_55.9;133.1007_75.9;135.1163_126.5;145.1011_98.6;147.117_130.5;157.1027_70.6;161.1332_173.2;173.1331_61.3;239.1257_199.8;261.1738_89.2;301.1402_999.0;302.1437_186.5;339.2232_63.9;341.2373_87.9;347.1741_89.2;351.1877_57.3;354.1959_62.6;355.1806_82.6;359.2463_146.5;360.254_82.6;385.2102_59.9;389.2704_226.4 34 71 1518 1518_CNP0225955 0.9371281464832341 0.8405003599374345 InChI=1S/C25H35NO4/c1-17(2)8-6-9-18(3)10-7-11-20(27)15-21-23-19(12-13-26(21)4)14-22-24(25(23)28-5)30-16-29-22/h8,10,14,21H,6-7,9,11-13,15-16H2,1-5H3 348.0;448.0;1572.0;796.0;348.0;1160.0;796.0;696.0;796.0;696.0;796.0;796.0;796.0;1291.0;1168.0;1772.0;1572.0;958.0;712.0;2120.0;1330.0;1473.0;1170.0;970.0;1013.0;753.0;1572.0;1672.0;653.0 2 69.0709:[C]([C])=C([C])[C];71.0859:[C]([C])=C([C])[C];81.0689:[C]([C])C([C])=[C][C];83.0856:[C]([C][C])=C([C])[C];93.0698:[C][C][C]C([C])=[C][C];95.085:[C]([C])C([C])=[C][C][C];97.1019:[C]([C])C([C])=[C][C][C];107.0858:[C]([C][C]C([C])=[C])=[C][C];109.1004:[C]([C][C]C([C])=[C])=[C][C];121.1012:[C]([C][C]C([C])=[C][C])=[C][C];123.0798:[C]([C])C([C])=[C][C][C][C]=O;135.1163:[C]([C][C]C([C])=[C][C][C])=[C][C];161.1332:[C]([C][C]C([C])=[C][C][C][C])=C([C])[C];215.0874:[C]1[C]c2[c][c][c]c(c2[C]([C][C]=O)N1[C])O[C];243.1637:[C]([C])C([C])=[C][C][C]C([C][C]1[c]c([C][C]N1[C])[c])=O;261.1738:[C]([C][C]C([C][C]1c([c][C][C]N1[C])[c]O[C])=O)=C([C])[C];301.1402:[C]([C][C]C([C][C]c1c([C][C])[c]c2c(c1O[C])O[C]O2)=O)=[C][C];302.1437:[C][C][C]C([C][C]1c2c([C][C]N1[C])[c]c3c(c2O[C])O[C]O3)=O;307.2499:[C]([C][C]C([C])=[C][C][C]C([C][C]([c][c]O[C])N([C])[C])=O)=C([C])[C];339.2232:[C]([C][C]C([C])=[C][C][C]C([C][C]c1c([C][C])[c][c][c]c1O[C])=O)=C([C])[C];341.2373:[C]([C][C]C([C])=[C][C][C]C([C][C](c1[c][c][c][c]c1O[C])[N][C])=O)=C([C])[C];349.1727:[C]([C][C]C([C])=[C][C][C]C([C][C]c1c([C][C])[c]c2c([c]1)O[C]O2)=O)=C([C])[C];351.1877:[C]([C][C]C([C])=[C][C][C]C([C][C]c1c([C][C])[c]c2c([c]1)O[C]O2)=O)=C([C])[C];354.1959:[C]([C][C]C([C])=[C][C][C]C([C][C](c1[c][c]c2c([c]1)O[C]O2)[N][C])=O)=C([C])[C];355.1806:[C]([C][C]C([C])=[C][C][C]C([C][C]c1[c][c]c2c(c1O[C])O[C]O2)=O)=C([C])[C];359.2463:[C]([C][C]C([C])=[C][C][C]C([C][C]N([C])[C][C][c][c]c1[c]O[C]O1)=O)=C([C])[C];360.254:[C]([C][C]C([C])=[C][C][C]C([C][C]N([C])[C][C][c][c]c1[c]O[C]O1)=O)=C([C])[C];385.2102:[C]([C][C]C([C])=[C][C][C]C([C][C](c1[c][c]c2c(c1O[C])O[C]O2)[N][C])=O)=C([C])[C];389.2704:[C]([C][C]C([C])=[C][C][C]C([C][C]([c]c(c1[c]O[C]O1)O[C])N([C])[C][C])=O)=C([C])[C] 413.2566086 CNP0367358 C25H35NO4 69.0709:[C5H9]+;71.0859:[C5H9+H]+H+;81.0689:[C6H10-H]+;83.0856:[C6H11]+;93.0698:[C7H11-2H]+;95.085:[C7H12-H]+;97.1019:[C7H12]+H+;107.0858:[C8H12-H]+;109.1004:[C8H12]+H+;121.1012:[C9H14-H]+;123.0798:[C8H12O-H]+;135.1163:[C10H16-H]+;161.1332:[C12H19-2H]+;215.0874:[C13H14NO2-H]+;243.1637:[C16H23NO-2H]+;261.1738:[C16H23NO2]+;301.1402:[C18H21O4]+;302.1437:[C17H21NO4-H]+;307.2499:[C19H30NO2+2H]+H+;339.2232:[C23H30O2]+H+;341.2373:[C22H29NO2+H]+H+;349.1727:[C23H27O3-2H]+;351.1877:[C23H27O3]+;354.1959:[C22H27NO3]+H+;355.1806:[C22H28O4-H]+;359.2463:[C22H32NO3]+H+;360.254:[C22H32NO3+H]+H+;385.2102:[C23H31NO4]+;389.2704:[C23H34NO4]+H+ UHFFFAOYSA LSLGUUOXZXVOPO 503.4985731239581 69.0709_95.9;71.0859_66.6;81.0689_129.2;83.0856_55.9;93.0698_159.8;95.085_173.2;97.1019_109.2;107.0858_98.6;109.1004_159.8;121.1012_133.2;123.0798_55.9;135.1163_126.5;161.1332_173.2;215.0874_55.9;243.1637_82.6;261.1738_89.2;301.1402_999.0;302.1437_186.5;307.2499_71.9;339.2232_63.9;341.2373_87.9;349.1727_71.9;351.1877_57.3;354.1959_62.6;355.1806_82.6;359.2463_146.5;360.254_82.6;385.2102_59.9;389.2704_226.4 29 71 1518 1518_CNP0367358 0.9333012465679356 0.8311741974794388 InChI=1S/C24H35N3O3/c1-29-16-15-27(17-19-7-6-13-25-12-4-3-8-21(19)25)24(28)18-26-14-11-20-22(26)9-5-10-23(20)30-2/h5,9-11,14,19,21H,3-4,6-8,12-13,15-18H2,1-2H3 958.0;1324.0;1058.0;708.0;753.0;1201.0;1001.0;1201.0;1201.0;753.0;1158.0;958.0;865.0;1772.0;908.0;1673.0;796.0;2284.0;908.0;1248.0;908.0;1213.0;1113.0;1324.0;1506.0;2167.0 2 69.0709:[C]([C][C])[C][C];71.0859:[C]([C][C])[C][C];129.0533:[c]1[c][c][c]c2[c][c]n([C])c12;131.0852:[C]([C]N([C])C([C])=O)O[C];145.1011:[C]([C]N([C][C])C([C])=O)O[C];157.1027:[C]([C]N([C][C][C])C([C])=O)O[C];159.1178:[C]([C]N([C][C][C])C([C])=O)O[C];173.1331:[C]([C])[C][C]N([C][C]O[C])C([C])=O;215.0874:[c]1[c][c]c(c2[c][c]n([C]C([N][C])=O)c12)O[C];223.1345:[C]1[C][C][N][C]([C])[C]1[C]N([C][C]O[C])C([C])=O;225.1497:[C]1[C][C][N][C]([C])[C]1[C]N([C][C]O[C])C([C])=O;227.0909:[c]1[c][c]c(c2[c][c]n([C]C([N][C][C])=O)c12)O[C];239.1257:[c]1[c]c([c]n1[C]C(N([C][C]O[C])[C])=O)[c]O[C];241.1072:[c]1[c][c]c(c2[c][c]n([C]C(N([C][C])[C])=O)c12)O[C];261.1738:[C]1[C][C][C]2[C]([C][C][C]N2[C]1)[C]N([C])C([C]n[c][c])=O;301.1402:[c]1[c][c]c(c2[c][c]n([C]C(N([C][C]O[C])[C][C][C])=O)c12)O[C];321.2415:[C]1[C][C]N([C][C])[C]([C][C])[C]1[C]N([C][C]O[C])C([C]n([c])[c][c])=O;339.2232:[C]1[C][C][C]2[C]([C][C][C]N2[C]1)[C]N([C])C([C]n3[c][c]c4c3[c][c][c][c]4)=O;341.2373:[C]1[C][C][C]2[C]([C][C][C]N2[C]1)[C][N][C][C]n3[c][c]c4c3[c][c][c]c4O[C];351.1877:[C]1[C][C][C]2[C]([C][C][C]N2[C]1)[C]N([C])C([C]n3[c][c]c4c3[c][c][c]c4[O])=O;354.1959:[C]1[C][C][N][C]([C])[C]1[C]N([C][C][O])C([C]n2[c][c]c3c2[c][c][c]c3O[C])=O;355.1806:[C]1[C][C][N][C]([C])[C]1[C]N([C][C][O])C([C]n2[c][c]c3c2[c][c][c]c3O[C])=O;359.2463:[C]1[C][C][C]2[C]([C][C][C]N2[C]1)[C]N([C][C]O[C])C([C]n3[c][c][c]c3[c][c])=O;360.254:[C]([C][C])[C]([C]N([C][C]O[C])C([C]n1[c][c]c2c1[c][c][c]c2O[C])=O)[C][C];361.2786:[C]1[C][C][C]2[C]([C][C][C]N2[C]1)[C]N([C][C]O[C])[C][C]n3[c][c]c([c]3)[c]O[C];389.2704:[C]1[C][C][C]2[C]([C][C][C]N2[C]1)[C]N([C][C]O[C])C([C]n3[c][c]c(c3[c])[c]O[C])=O 413.26784198 CNP0319324 C24H35N3O3 69.0709:[C5H9]+;71.0859:[C5H9+H]+H+;129.0533:[C9H6N]+H+;131.0852:[C6H11NO2+H]+H+;145.1011:[C7H12NO2+2H]+H+;157.1027:[C8H14NO2]+H+;159.1178:[C8H14NO2+2H]+H+;173.1331:[C9H16NO2+2H]+H+;215.0874:[C12H12N2O2-H]+;223.1345:[C12H21N2O2-2H]+;225.1497:[C12H21N2O2]+;227.0909:[C13H13N2O2-2H]+;239.1257:[C12H16N2O3+2H]+H+;241.1072:[C14H15N2O2-2H]+;261.1738:[C15H24N3O-H]+;301.1402:[C17H22N2O3-H]+;321.2415:[C18H29N3O2+H]+H+;339.2232:[C21H26N3O+2H]+H+;341.2373:[C21H28N3O+2H]+H+;351.1877:[C21H27N3O2-2H]+;354.1959:[C20H26N3O3-2H]+;355.1806:[C20H26N3O3-H]+;359.2463:[C21H31N3O2+H]+H+;360.254:[C21H29N2O3+2H]+H+;361.2786:[C21H32N3O2+2H]+H+;389.2704:[C22H33N3O3+H]+H+ UHFFFAOYSA VNKJYWAHPZPDPP 497.9117706499263 69.0709_95.9;71.0859_66.6;129.0533_75.9;131.0852_99.9;145.1011_98.6;157.1027_70.6;159.1178_159.8;173.1331_61.3;215.0874_55.9;223.1345_87.9;225.1497_55.9;227.0909_159.8;239.1257_199.8;241.1072_69.3;261.1738_89.2;301.1402_999.0;321.2415_58.6;339.2232_63.9;341.2373_87.9;351.1877_57.3;354.1959_62.6;355.1806_82.6;359.2463_146.5;360.254_82.6;361.2786_159.8;389.2704_226.4 26 71 1518 1518_CNP0319324 0.8996690126114524 0.823801996048925 InChI=1S/C25H35NO4/c1-16(2)7-9-18(10-8-17(3)4)21(27)14-20-23-19(11-12-26(20)5)13-22-24(25(23)28-6)30-15-29-22/h7-8,13,18,20H,9-12,14-15H2,1-6H3 348.0;448.0;1572.0;796.0;696.0;796.0;696.0;1160.0;960.0;796.0;796.0;1291.0;1168.0;1772.0;1572.0;896.0;796.0;2120.0;1330.0;1473.0;1170.0;970.0;1013.0;753.0;1572.0;1672.0;653.0 2 69.0709:[C][C]=C([C])[C];71.0859:[C][C]=C([C])[C];81.0689:[C]([C]=C([C])[C])[C];83.0856:[C]([C]=C([C])[C])[C];95.085:[C]([C]=C([C])[C])[C][C];97.1019:[C]([C]=C([C])[C])[C][C];107.0858:[C]([C])[C][C][C]=C([C])[C];109.1004:[C]([C])[C][C][C]=C([C])[C];123.0798:[C]([C]=C([C])[C])[C]([C])[C]=O;135.1163:[C]([C]=[C][C])[C][C][C]=C([C])[C];161.1332:[C]([C]=C([C])[C])[C]([C][C]=C([C])[C])[C];215.0874:[C]1[C]c2[c][c][c]c(c2[C]([C][C]=O)N1[C])O[C];243.1637:[C]([C]=C([C])[C])[C]([C])C([C][C]1[c]c([C][C]N1[C])[c])=O;261.1738:[C]([C]=C([C])[C])[C]C([C][C]1c([c][C][C]N1[C])[c]O[C])=O;301.1402:[C]1[C]c2[c]c3c(c(c2[C]([C]C([C]([C])[C])=O)N1[C])O[C])O[C]O3;302.1437:[C]1[C]c2[c]c3c(c(c2[C]([C]C([C]([C])[C])=O)N1[C])O[C])O[C]O3;307.2499:[C]([C]=C([C])[C])[C]([C][C]=C([C])[C])C([C][C]([c][c]O[C])N([C])[C])=O;339.2232:[C]([C]=C([C])[C])[C]([C][C]=C([C])[C])C([C][C]c1c([C][C])[c][c][c]c1O[C])=O;341.2373:[C]([C]=C([C])[C])[C]([C][C]=C([C])[C])C([C][C](c1[c][c][c][c]c1O[C])[N][C])=O;349.1727:[C]([C]=C([C])[C])[C]([C][C]=C([C])[C])C([C][C]c1c([C][C])[c]c2c([c]1)O[C]O2)=O;351.1877:[C]([C]=C([C])[C])[C]([C][C]=C([C])[C])C([C][C]c1c([C][C])[c]c2c([c]1)O[C]O2)=O;354.1959:[C]([C]=C([C])[C])[C]([C][C]=C([C])[C])C([C][C](c1[c][c]c2c([c]1)O[C]O2)[N][C])=O;355.1806:[C]([C]=C([C])[C])[C]([C][C]=C([C])[C])C([C][C]c1[c][c]c2c(c1O[C])O[C]O2)=O;359.2463:[C]([C]=C([C])[C])[C]([C][C]=C([C])[C])C([C][C]N([C])[C][C][c][c]c1[c]O[C]O1)=O;360.254:[C]([C]=C([C])[C])[C]([C][C]=C([C])[C])C([C][C]N([C])[C][C][c][c]c1[c]O[C]O1)=O;385.2102:[C]([C]=C([C])[C])[C]([C][C]=C([C])[C])C([C][C](c1[c][c]c2c(c1O[C])O[C]O2)[N][C])=O;389.2704:[C]([C]=C([C])[C])[C]([C][C]=C([C])[C])C([C][C]([c]c(c1[c]O[C]O1)O[C])N([C])[C][C])=O 413.2566086 CNP0227271 C25H35NO4 69.0709:[C5H9]+;71.0859:[C5H9+H]+H+;81.0689:[C6H10-H]+;83.0856:[C6H10]+H+;95.085:[C7H12-H]+;97.1019:[C7H12]+H+;107.0858:[C8H13-2H]+;109.1004:[C8H13]+;123.0798:[C8H12O-H]+;135.1163:[C10H16-H]+;161.1332:[C12H19-2H]+;215.0874:[C13H14NO2-H]+;243.1637:[C16H23NO-2H]+;261.1738:[C16H23NO2]+;301.1402:[C17H21NO4-2H]+;302.1437:[C17H21NO4-H]+;307.2499:[C19H30NO2+2H]+H+;339.2232:[C23H30O2]+H+;341.2373:[C22H29NO2+H]+H+;349.1727:[C23H27O3-2H]+;351.1877:[C23H27O3]+;354.1959:[C22H27NO3]+H+;355.1806:[C22H28O4-H]+;359.2463:[C22H32NO3]+H+;360.254:[C22H32NO3+H]+H+;385.2102:[C23H31NO4]+;389.2704:[C23H34NO4]+H+ UHFFFAOYSA IRNPTFWPDQAYHG 493.4954811657405 69.0709_95.9;71.0859_66.6;81.0689_129.2;83.0856_55.9;95.085_173.2;97.1019_109.2;107.0858_98.6;109.1004_159.8;123.0798_55.9;135.1163_126.5;161.1332_173.2;215.0874_55.9;243.1637_82.6;261.1738_89.2;301.1402_999.0;302.1437_186.5;307.2499_71.9;339.2232_63.9;341.2373_87.9;349.1727_71.9;351.1877_57.3;354.1959_62.6;355.1806_82.6;359.2463_146.5;360.254_82.6;385.2102_59.9;389.2704_226.4 27 71 1518 1518_CNP0227271 0.9260571003923896 0.8156016221300959 InChI=1S/C24H35N3O3/c1-30-22-10-3-2-7-18(22)11-14-27-17-20(15-23(27)28)24(29)25-16-19-8-6-13-26-12-5-4-9-21(19)26/h2-3,7,10,19-21H,4-6,8-9,11-17H2,1H3,(H,25,29) 958.0;1324.0;1058.0;1629.0;1529.0;1729.0;765.0;448.0;1213.0;853.0;1629.0;973.0;958.0;1101.0;865.0;1772.0;865.0;665.0;796.0;1013.0;1113.0;1213.0;1213.0;1113.0;1213.0;1549.0;1977.0 2 69.0709:[C]([C][C])[C][C];71.0859:[C]([C][C])[C][C];81.0689:[c][c][c][c][C][C];93.0698:[c]([c][c][c][C][C])[c];95.085:[c]([c][c][c][C][C])[c];105.0695:[c]1[c][c]c([C][C])[c][c]1;123.0798:[c]1[c][c]c([C])c([c]1)O[C];129.0533:[c]1[c][c]c([C][C][N][C])[c][c]1;157.1027:[C]([C])N1[C][C]([C]C1=O)C(=[N])[O];211.0964:[C]([C][c][c]O[C])N1[C][C]([C]C1=O)C(=[N])[O];215.0874:[c]1[c][c]c([C][C]N2[C][C]([C]C2=O)[C][O])[c][c]1;223.1345:[C]1[C][C][N][C][C]1[C]N=C([C]2[C]C([N][C]2)=O)[O];225.1497:[C]([C][C])[C][C]N=C([C]1[C]C(N([C][C])[C]1)=O)[O];227.0909:[c]1[c][c]c([C][C]N2[C][C]([C]C2=O)C(=[N])[O])[c][c]1;239.1257:[C]([C]c([c])[c]O[C])N1[C][C]([C]C1=O)C(=N[C])[O];241.1072:[c]1[c][c]c([C][C]N2[C][C]([C]C2=O)[C]=[N])c([c]1)O[C];261.1738:[C]1[C][C][C]2[C]([C][C][C]N2[C]1)[C]N=[C][C]3[C]C([N][C]3)=O;301.1402:[c]1[c][c]c([C][C]N2[C][C]([C]C2=O)C(=N[C][C][C])[O])c([c]1)O[C];339.2232:[c]1[c][c]c([C][C][N][C][C]C(=N[C][C]2[C][C][C]N3[C][C][C][C][C]23)[O])[c][c]1;341.2373:[c]1[c][c]c([C][C][N][C][C]C(=N[C][C]2[C][C][C]N3[C][C][C][C][C]23)[O])[c][c]1;351.1877:[c]1[c][c]c([C][C]N2[C][C]([C]C2=O)C(=N[C][C]3[C][C][C][N][C]3[C][C])[O])[c][c]1;354.1959:[c]1[c][c]c([C][C]N2[C][C]([C]C2=O)C(=N[C][C]3[C][C][C][N][C]3[C])[O])c([c]1)[O];355.1806:[c]1[c][c]c([C][C]N2[C][C]([C]C2=O)C(=N[C][C]3[C][C][C][N][C]3[C])[O])c([c]1)[O];359.2463:[c]1[c][c]c([C][C][N][C][C]C(=N[C][C]2[C][C][C]N3[C][C][C][C][C]23)[O])c([c]1)[O];360.254:[c]1[c][c]c([C][C][N][C][C]C(=N[C][C]2[C][C][C]N([C][C])[C]2[C])[O])c([c]1)O[C];361.2786:[C]1[C][C][C]2[C]([C][C][C]N2[C]1)[C]N=C([C]([C])[C][N][C][C][c]c([c][c])O[C])[O];389.2704:[C]1[C][C][C]2[C]([C][C][C]N2[C]1)[C]N=C([C]3[C]C(N([C][C][c]c([c][c])O[C])[C]3)=O)[O] 413.26784198 CNP0320125 C24H35N3O3 69.0709:[C5H9]+;71.0859:[C5H9+H]+H+;81.0689:[C6H7+H]+H+;93.0698:[C7H8]+H+;95.085:[C7H8+2H]+H+;105.0695:[C8H7+H]+H+;123.0798:[C8H9O+H]+H+;129.0533:[C9H9N-2H]+;157.1027:[C7H10N2O2+2H]+H+;211.0964:[C10H13N2O3+H]+H+;215.0874:[C13H12NO2]+H+;223.1345:[C11H16N3O2]+H+;225.1497:[C12H19N2O2+H]+H+;227.0909:[C13H13N2O2-2H]+;239.1257:[C12H16N2O3+2H]+H+;241.1072:[C14H15N2O2-2H]+;261.1738:[C15H22N3O]+H+;301.1402:[C17H22N2O3-H]+;339.2232:[C21H29N3O]+;341.2373:[C21H29N3O+H]+H+;351.1877:[C21H27N3O2-2H]+;354.1959:[C20H26N3O3-2H]+;355.1806:[C20H26N3O3-H]+;359.2463:[C21H30N3O2+2H]+H+;360.254:[C21H31N3O2+2H]+H+;361.2786:[C21H33N3O2+H]+H+;389.2704:[C22H33N3O3+H]+H+ UHFFFAOYSA PBRRZFJFLCPANT 488.5830780734673 69.0709_95.9;71.0859_66.6;81.0689_129.2;93.0698_159.8;95.085_173.2;105.0695_101.2;123.0798_55.9;129.0533_75.9;157.1027_70.6;211.0964_59.9;215.0874_55.9;223.1345_87.9;225.1497_55.9;227.0909_159.8;239.1257_199.8;241.1072_69.3;261.1738_89.2;301.1402_999.0;339.2232_63.9;341.2373_87.9;351.1877_57.3;354.1959_62.6;355.1806_82.6;359.2463_146.5;360.254_82.6;361.2786_159.8;389.2704_226.4 27 71 1518 1518_CNP0320125 0.9001664070644275 0.8031763865887284 InChI=1S/C25H35NO4/c1-15(27)28-17-8-10-23(4)16(12-17)6-7-18-19(23)9-11-24(5)20(18)13-21-25(24,14-26)30-22(2,3)29-21/h6,17-21H,7-13H2,1-5H3 1392.0;448.0;1592.0;1392.0;1392.0;1420.0;1320.0;1392.0;1256.0;1056.0;1156.0;1256.0;1056.0;1056.0;1492.0;1392.0;1256.0;1056.0;1256.0;1056.0;1256.0;1616.0;1416.0;1616.0;1416.0;1256.0;960.0;708.0;696.0;808.0;1168.0;1256.0;1404.0;1504.0;696.0 2 69.0709:[C]([C])[C]([C])[C];71.0859:[C]([C])[C]([C])[C];81.0689:[C][C]=[C][C]([C])[C];83.0856:[C][C][C][C]([C])[C];93.0698:[C]1[C][C][C][C][C]1[C];95.085:[C]1[C][C][C][C][C]1[C];97.1019:[C]([C])[C]([C])[C][C][C];105.0695:[C]1[C][C][C]C(=[C])[C]1[C];107.0858:[C]1[C][C][C]C(=[C])[C]1[C];109.1004:[C]1[C][C][C]C(=[C])[C]1[C];119.0849:[C][C]=C1[C][C][C][C][C]1[C];121.1012:[C][C]=C1[C][C][C][C][C]1[C];123.0798:[C]1[C][C]([C]C(=[C])[C]1[C])[O];133.1007:[C]1[C]=[C]C([C])([C])[C]([C][C])[C]1;135.1163:[C]1[C]=[C]C([C])([C])[C]([C][C])[C]1;145.1011:[C]1[C]=C2[C][C][C][C]C2([C])[C][C]1;147.117:[C]1[C]=C2[C][C][C][C]C2([C])[C][C]1;159.1178:[C]1[C]=C2[C][C][C][C]C2([C])[C]([C])[C]1;161.1332:[C]1[C]=C2[C][C][C][C]C2([C])[C]([C])[C]1;173.1331:[C]1[C]=C2[C][C][C][C]C2([C])[C]([C][C])[C]1;223.1345:[C]1[C]=[C][C]([C])[C]2[C][C]C3([C])[C]([C][C][C]3C#N)[C]12;225.1497:[C]1[C]=[C][C]([C])[C]2[C][C]C3([C])[C]([C][C][C]3C#N)[C]12;239.1257:[C]1[C]=[C][C]([C])[C]2[C][C]C3([C])[C]([C][C]C3(C#N)[O])[C]12;241.1468:[C]1[C]=[C][C]([C])[C]2[C][C]C3([C])[C]([C][C]C3(C#N)[O])[C]12;243.1637:[C]1[C]=C2[C][C]([C][C]C2([C])[C]3[C][C][C]([C])[C]([C])[C]13)[O];261.1738:[C]([C])[C]1[C][C][C]C2([C])[C]1[C][C]3C2(C#N)OC([C])([C])O3;339.2232:[C]1[C]=C2[C][C][C][C]C2([C])[C]3[C][C]C4([C])[C]([C][C]5C4(C#N)O[C]([C])O5)[C]13;341.2373:[C]1[C]=C([C])C([C])([C][C])[C]2[C][C]C3([C])[C]([C][C]4C3(C#N)OC([C])([C])O4)[C]12;354.1959:[C]1[C]=C2[C][C]([C][C]C2([C])[C]3[C][C]C4([C])[C]([C][C]5C4(C#N)O[C]([C])O5)[C]13)[O];355.1806:[C]1[C]=C2[C][C]([C][C]C2([C])[C]3[C][C]C4([C])[C]([C][C](C4(C#N)[O])[O])[C]13)O[C]=O;359.2463:[C]1[C][C]([C]C(=[C])C1([C])[C]2[C][C]C3([C])[C]([C][C]4C3(C#N)OC([C])([C])O4)[C]2)[O];360.254:[C]1[C][C]([C]C(=[C])C1([C])[C]2[C][C][C]([C])[C]([C][C]O[C]([C])[C])[C]2[C])OC([C])=O;361.2786:[C]1[C][C]([C]C(=[C])C1([C])[C]2[C][C][C]([C])[C]([C][C]O[C]([C])[C])[C]2[C])OC([C])=O;385.2102:[C]1[C]=C([C][C]OC([C])=O)[C]([C])[C]2[C][C]C3([C])[C]([C][C]4C3(C#N)OC([C])([C])O4)[C]12;389.2704:[C]1[C]=C2[C][C]([C][C]C2([C])[C]3[C][C]C4([C])[C]([C][C]5[C]4OC([C])([C])O5)[C]13)OC([C])=O 413.2566086 CNP0278240 C25H35NO4 69.0709:[C5H8]+H+;71.0859:[C5H8+2H]+H+;81.0689:[C6H8]+H+;83.0856:[C6H10]+H+;93.0698:[C7H10-H]+;95.085:[C7H10]+H+;97.1019:[C7H12]+H+;105.0695:[C8H11-2H]+;107.0858:[C8H11]+;109.1004:[C8H11+H]+H+;119.0849:[C9H13-2H]+;121.1012:[C9H13]+;123.0798:[C8H11O]+;133.1007:[C10H14-H]+;135.1163:[C10H14]+H+;145.1011:[C11H15-2H]+;147.117:[C11H15]+;159.1178:[C12H17-2H]+;161.1332:[C12H17]+;173.1331:[C13H19-2H]+;223.1345:[C16H19N-2H]+;225.1497:[C16H19N]+;239.1257:[C16H19NO-2H]+;241.1468:[C16H19NO]+;243.1637:[C17H25O-2H]+;261.1738:[C16H22NO2]+H+;339.2232:[C22H29NO2]+;341.2373:[C22H31NO2]+;354.1959:[C22H29NO3-H]+;355.1806:[C21H26NO4-H]+;359.2463:[C22H30NO3+2H]+H+;360.254:[C23H35O3]+H+;361.2786:[C23H35O3+H]+H+;385.2102:[C23H31NO4]+;389.2704:[C24H35O4+H]+H+ UHFFFAOYSA DMKUMCNIXLRUCC 481.13978754796017 69.0709_95.9;71.0859_66.6;81.0689_129.2;83.0856_55.9;93.0698_159.8;95.085_173.2;97.1019_109.2;105.0695_101.2;107.0858_98.6;109.1004_159.8;119.0849_105.2;121.1012_133.2;123.0798_55.9;133.1007_75.9;135.1163_126.5;145.1011_98.6;147.117_130.5;159.1178_159.8;161.1332_173.2;173.1331_61.3;223.1345_87.9;225.1497_55.9;239.1257_199.8;241.1468_133.2;243.1637_82.6;261.1738_89.2;339.2232_63.9;341.2373_87.9;354.1959_62.6;355.1806_82.6;359.2463_146.5;360.254_82.6;361.2786_159.8;385.2102_59.9;389.2704_226.4 35 71 1518 1518_CNP0278240 0.9209360809259356 0.7782814371947704 InChI=1S/C24H35N3O3/c1-25(15-18-9-7-13-26-12-6-5-10-21(18)26)24(29)20-14-23(28)27(17-20)16-19-8-3-4-11-22(19)30-2/h3-4,8,11,18,20-21H,5-7,9-10,12-17H2,1-2H3 958.0;1772.0;1324.0;908.0;1058.0;1729.0;796.0;1013.0;1113.0;405.0;1213.0;1158.0;853.0;1058.0;1158.0;1549.0;1977.0;1629.0;865.0;1148.0;1001.0;1101.0;865.0 2 69.0709:[C]([C][C])[C][C];71.0859:[C]([C][C])[C][C];81.0689:[c]([c][c][c][C])[c];123.0798:[c]1[c][c]c([C])c([c]1)O[C];157.1027:[C]1([C]C([N][C]1)=O)C(N([C])[C])=O;211.0964:[c]([C]N1[C][C]([C]C1=O)C([N][C])=O)[c]O[C];215.0532:[c]1[c][c]c([C]N2[C][C]([C]C2=O)[C]=O)c([c]1)[O];215.0874:[c]1[c][c]c([C]N2[C][C]([C][C]2)[C]=O)c([c]1)O[C];223.1345:[C]([C][C])[C][C]N([C])C([C]1[C]C(N([C])[C]1)=O)=O;225.1497:[C]([C][C])[C][C]N([C])C([C]1[C]C(N([C])[C]1)=O)=O;227.0909:[c]1[c][c]c([C]N2[C][C]([C]C2=O)C([N][C])=O)[c][c]1;239.1257:c([c])([C]N1[C][C]([C]C1=O)C(N([C])[C])=O)[c]O[C];241.1072:[c]1[c][c]c([C]N2[C][C]([C]C2=O)C(N([C])[C])=O)[c][c]1;301.1402:[c]1[c][c]c([C]N2[C][C]([C]C2=O)C(N([C])[C][C][C])=O)c([c]1)O[C];339.2232:[c]1[c][c]c([C][N][C][C]C(N([C])[C][C]2[C][C][C]N3[C][C][C][C][C]23)=O)[c][c]1;341.2373:[c]1[c][c]c([C][N][C][C]C(N([C])[C][C]2[C][C][C]N3[C][C][C][C][C]23)=O)[c][c]1;351.1877:[c]1[c][c]c([C]N2[C][C]([C]C2=O)C(N([C])[C][C]3[C][C][C][N][C]3[C][C])=O)[c][c]1;354.1959:[c]1[c][c]c([C]N2[C][C]([C]C2=O)C([N][C][C]3[C][C][C][N][C]3[C])=O)c([c]1)O[C];355.1806:[c]1[c][c]c([C]N2[C][C]([C]C2=O)C([N][C][C]3[C][C][C][N][C]3[C])=O)c([c]1)O[C];359.2463:[c]1[c][c]c([C][N][C][C]C([N][C][C]2[C][C][C]N3[C][C][C][C][C]23)=O)c([c]1)O[C];360.254:[c]1[c][c]c([C][N][C][C]C(N([C])[C][C]2[C][C][C]N([C][C])[C]2[C])=O)c([c]1)O[C];361.2786:[C]1[C][C][C]2[C]([C][C][C]N2[C]1)[C]N([C])C([C]([C])[C][N][C][c]c([c][c])O[C])=O;389.2704:[C]1[C][C][C]2[C]([C][C][C]N2[C]1)[C]N([C])C([C]3[C]C(N([C][c]c([c][c])O[C])[C]3)=O)=O 413.26784198000007 CNP0409425 C24H35N3O3 69.0709:[C5H9]+;71.0859:[C5H9+H]+H+;81.0689:[C6H6+2H]+H+;123.0798:[C8H9O+H]+H+;157.1027:[C7H10N2O2+2H]+H+;211.0964:[C10H13N2O3+H]+H+;215.0532:[C12H11NO3-2H]+;215.0874:[C13H14NO2-H]+;223.1345:[C12H19N2O2]+;225.1497:[C12H19N2O2+H]+H+;227.0909:[C13H13N2O2-2H]+;239.1257:[C12H16N2O3+2H]+H+;241.1072:[C14H15N2O2-2H]+;301.1402:[C17H22N2O3-H]+;339.2232:[C21H29N3O]+;341.2373:[C21H29N3O+H]+H+;351.1877:[C21H27N3O2-2H]+;354.1959:[C20H26N3O3-2H]+;355.1806:[C20H26N3O3-H]+;359.2463:[C21H30N3O2+2H]+H+;360.254:[C21H31N3O2+2H]+H+;361.2786:[C21H33N3O2+H]+H+;389.2704:[C22H33N3O3+H]+H+ UHFFFAOYSA ROLNIKUSFKSQFW 466.2265619322281 69.0709_95.9;71.0859_66.6;81.0689_129.2;123.0798_55.9;157.1027_70.6;211.0964_59.9;215.0532_61.3;215.0874_55.9;223.1345_87.9;225.1497_55.9;227.0909_159.8;239.1257_199.8;241.1072_69.3;301.1402_999.0;339.2232_63.9;341.2373_87.9;351.1877_57.3;354.1959_62.6;355.1806_82.6;359.2463_146.5;360.254_82.6;361.2786_159.8;389.2704_226.4 23 71 1518 1518_CNP0409425 0.8825387886471857 0.7777162583471544 InChI=1S/C24H35N3O3/c1-30-23(29)19-7-5-6-18(10-19)12-25-13-21-11-22(28)14-27(21)24(15-25)16-26(17-24)20-8-3-2-4-9-20/h5-7,10,20-22,28H,2-4,8-9,11-17H2,1H3 796.0;1977.0;1324.0;696.0;1170.0;1201.0;1729.0;305.0;2077.0;853.0;1629.0;753.0;1729.0;1101.0;1001.0;1256.0;1256.0;1156.0;1784.0;2067.0;2167.0;1170.0 2 69.0709:[C]([C][C][C])[C];71.0859:[C]([C][C][C])[C];81.0689:[c]([c][c])c([c])[C];83.0856:[C]1[C][C][C][C][C]1;93.0698:[c]1[c][c][c][c]c1[C];227.0909:[c]1[c][c]c([c]c1[C][N][C][C]2[C][C]([C][N]2)[O])[C]=O;239.1257:[c]([c][c]C(=O)O[C])[C]N([C][C]1[C][C]([C][N]1)[O])[C];241.1072:[c]1[c][c]c([c]c1[C][N][C][C]2[C][C][C][N]2)C(=O)O[C];241.1468:[c]1[c][c][c][c]c1[C]N2[C][C]3[C][C]([C]N3[C]([C]2)[C])[O];243.1637:[C]1[C][C][C][C]([C]1)N2[C]C3([C]N([C][c][c])[C][C][N]3)[C]2;261.1738:[c]([c][c])c([c])[C]N1[C][C]2[C][C]([C]N2C3([C]1)[C][N][C]3)[O];301.1402:[c]1[c][c]c([c]c1[C]N2[C][C]3[C][C]([C]N3[C]([C]2)[C])[O])C(=O)O[C];302.1437:c([c])([c][c]C(=O)O[C])[C]N1[C][C]2[C][C]([C]N2C3([C]1)[C][N][C]3)[O];339.2232:[C]1[C][C][C][C]([C]1)N2[C][C]([C]2)N3[C][C]([C][C]3[C][N][C]c4[c][c][c][c][c]4)[O];341.2373:[C]1[C][C][C][C]([C]1)N2[C][C]([C]2)N3[C][C]([C][C]3[C][N][C]c4[c][c][c][c][c]4)[O];351.1877:[c]1[c][c]c([c]c1[C]N2[C][C]3[C][C]([C]N3C4([C]2)[C]N([C]4)[C]([C][C])[C])[O])[C]=O;354.1959:[c]1[c][c]c([c]c1[C]N2[C][C]3[C][C]([C]N3C4([C]2)[C]N([C]4)[C][C][C])[O])C(=O)[O];355.1806:[c]1[c][c]c([c]c1[C]N2[C][C]3[C][C]([C]N3C4([C]2)[C]N([C]4)[C][C][C])[O])C(=O)[O];359.2463:[C]1[C][C][C][C]([C]1)N2[C]C3([C]N([C][c][c][c]C(=O)O[C])[C][C]4[C][C][C]N43)[C]2;360.254:[C]1[C][C][C][C]([C]1)N2[C]C3([C]N([C][c][c][c][C]O[C])[C][C]4[C][C]([C]N43)[O])[C]2;361.2786:[C]1[C][C][C][C]([C]1)N2[C]C3([C]N([C][c][c][c][C]O[C])[C][C]4[C][C]([C]N43)[O])[C]2;389.2704:[C]1[C][C][C][C]([C]1)N2[C]C3([C]N([C]c([c])[c][c]C(=O)O[C])[C][C]4[C][C]([C]N43)[O])[C]2 413.26784198000007 CNP0016379 C24H35N3O3 69.0709:[C5H10-H]+;71.0859:[C5H10]+H+;81.0689:[C6H6+2H]+H+;83.0856:[C6H11]+;93.0698:[C7H6+2H]+H+;227.0909:[C13H13N2O2-2H]+;239.1257:[C12H17N2O3+H]+H+;241.1072:[C14H15N2O2-2H]+;241.1468:[C15H19N2O-2H]+;243.1637:[C15H23N3-2H]+;261.1738:[C15H21N3O+H]+H+;301.1402:[C17H22N2O3-H]+;302.1437:[C16H22N3O3-2H]+;339.2232:[C21H30N3O-H]+;341.2373:[C21H30N3O]+H+;351.1877:[C21H27N3O2-2H]+;354.1959:[C20H26N3O3-2H]+;355.1806:[C20H26N3O3-H]+;359.2463:[C21H30N3O2+2H]+H+;360.254:[C21H32N3O2+H]+H+;361.2786:[C21H32N3O2+2H]+H+;389.2704:[C22H33N3O3+H]+H+ UHFFFAOYSA YSCFOHQGJNZUKQ 465.8879936734879 69.0709_95.9;71.0859_66.6;81.0689_129.2;83.0856_55.9;93.0698_159.8;227.0909_159.8;239.1257_199.8;241.1072_69.3;241.1468_133.2;243.1637_82.6;261.1738_89.2;301.1402_999.0;302.1437_186.5;339.2232_63.9;341.2373_87.9;351.1877_57.3;354.1959_62.6;355.1806_82.6;359.2463_146.5;360.254_82.6;361.2786_159.8;389.2704_226.4 22 71 1518 1518_CNP0016379 0.8739471230293723 0.7736135317370265 InChI=1S/C25H35NO4/c1-16-13-24(3)21-17(2)25(16,15-29-23(27)26-18-9-5-4-6-10-18)14-28-22(21)19-11-7-8-12-20(19)30-24/h7-8,11-12,16-18,21-22H,4-6,9-10,13-15H2,1-3H3,(H,26,27) 796.0;1324.0;696.0;1504.0;305.0;1504.0;1920.0;1244.0;1244.0;348.0;1421.0;1321.0;1421.0;1068.0;1168.0;1784.0;961.0;961.0;708.0;1256.0;1056.0;1144.0;1492.0;1932.0;696.0 2 69.0709:[C]([C][C][C])[C];71.0859:[C]([C][C][C])[C];81.0689:[C]([C])[C][C]([C])[C];83.0856:[C]1[C][C][C][C][C]1;109.1004:[C]([C])[C][C]([C])[C][C][C];123.0798:[c]([c])[c]O[C]([C])[C][C][C];131.0852:[C]([C])[C]([C])N=C([O])O[C];145.1011:[C]([C])[C]([C][C])N=C([O])O[C];157.1027:[C]1[C][C][C][C]([C]1)N=C([O])O[C];223.1345:[C]1([C])[C][C]([C])[C]2[C]([C])C1([C]O[C]2)[C]O[C][O];225.1497:[C]1([C])[C][C]([C])[C]2[C]([C])C1([C]O[C]2)[C]O[C][O];239.1257:[C]1([C])[C]C([C])([C]2[C]([C])C1([C]O[C]2)[C]O[C][O])[O];241.1468:[c]1[c][c]c2c([c]1)OC3([C])[C][C]([C])[C]([C])[C]([C])[C]3[C]2;243.1637:[c]1[c][c]c2c([c]1)OC3([C])[C][C]([C])[C]([C])[C]([C])[C]3[C]2;261.1738:[c]([c])c1c([c])[C]2[C]3[C]([C])C([C]O2)([C])[C]([C])[C]C3([C])O1;301.1402:[c]1[c][c]c2c([c]1)OC3([C])[C][C]C4([C]O[C]2[C]3[C]4[C])[C]O[C][O];302.1437:[c]1[c][c]c2c([c]1)OC3([C])[C][C]C4([C]O[C]2[C]3[C]4[C])[C]O[C][O];321.2415:[C]1[C][C][C][C]([C]1)N=C([O])O[C]C23[C]O[C][C]([C]2[C])[C]([C])[C][C]3[C];351.1877:[c]1[c][c]c2c([c]1)OC3([C])[C][C]([C])C4([C]O[C]2[C]3[C]4[C])[C]O[C]=N[C][C][C];354.1959:[c]1[c][c]c2c([c]1)OC3([C])[C][C]([C])C4([C]O[C]2[C]3[C]4[C])[C]O[C]=N[C][C][C];355.1806:[C]1[C][C][C][C]([C]1)N=C([O])O[C][C]2[C]O[C]3c4[c][c][c][c]c4O[C]([C])[C]3[C]2;359.2463:[C]1[C][C][C][C]([C]1)N=C([O])O[C][C]([C]([C])[C][C]([C])Oc2[c][c][c][c][c]2)[C][C];360.254:[C]([C])[C][C]([C][C])N=C([O])O[C]C12[C]O[C]([c][c][c])[C]([C]1[C])[C]([C])[C][C]2[C];385.2102:[c]1[c][c]c2c([c]1)OC3([C])[C][C]([C])C4([C]O[C]2[C]3[C]4[C])[C]OC(=N[C]([C][C])[C])[O];389.2704:[C]1[C][C][C][C]([C]1)N=C([O])O[C]C23[C]O[C]4[c]c([c][c])OC([C])([C][C]2[C])[C]4[C]3[C] 413.2566086000001 CNP0138337 C25H35NO4 69.0709:[C5H10-H]+;71.0859:[C5H10]+H+;81.0689:[C6H10-H]+;83.0856:[C6H11]+;109.1004:[C8H14-H]+;123.0798:[C8H11O]+;131.0852:[C6H10NO2+2H]+H+;145.1011:[C7H12NO2+2H]+H+;157.1027:[C8H14NO2]+H+;223.1345:[C13H20O3-H]+;225.1497:[C13H20O3]+H+;239.1257:[C13H20O4-H]+;241.1468:[C17H21O]+;243.1637:[C17H21O+H]+H+;261.1738:[C17H22O2+2H]+H+;301.1402:[C18H21O4]+;302.1437:[C18H21O4]+H+;321.2415:[C19H31NO3]+;351.1877:[C22H27NO3-2H]+;354.1959:[C22H27NO3]+H+;355.1806:[C21H26NO4-H]+;359.2463:[C22H31NO3+H]+H+;360.254:[C22H33NO3]+H+;385.2102:[C23H31NO4]+;389.2704:[C23H33NO4+H]+H+ UHFFFAOYSA HTEHTVFZNJDZHV 463.4302707591624 69.0709_95.9;71.0859_66.6;81.0689_129.2;83.0856_55.9;109.1004_159.8;123.0798_55.9;131.0852_99.9;145.1011_98.6;157.1027_70.6;223.1345_87.9;225.1497_55.9;239.1257_199.8;241.1468_133.2;243.1637_82.6;261.1738_89.2;301.1402_999.0;302.1437_186.5;321.2415_58.6;351.1877_57.3;354.1959_62.6;355.1806_82.6;359.2463_146.5;360.254_82.6;385.2102_59.9;389.2704_226.4 25 71 1518 1518_CNP0138337 0.8904902178454095 0.7672738254817818 InChI=1S/C24H35N3O3/c28-24(25-14-20-17-29-22-8-1-2-9-23(22)30-20)27(15-18-10-11-18)16-19-6-5-13-26-12-4-3-7-21(19)26/h1-2,8-9,18-21H,3-7,10-17H2,(H,25,28) 958.0;1516.0;1324.0;865.0;1058.0;1416.0;1616.0;1573.0;796.0;958.0;820.0;720.0;1213.0;1549.0;1113.0;1268.0;1932.0;2032.0;1516.0;1516.0;1416.0 2 69.0709:[C]([C][C])[C][C];71.0859:[C]([C][C])[C][C];157.1027:[C]1[C][C]1[C][N]C(=N[C][C][O])[O];211.0964:[C]1[C][C]1[C]N([C][C])C(=N[C][C]([C][O])[O])[O];223.1345:[C]([C])[C][C]N([C][C]1[C][C]1)C(=N[C][C]([C])[O])[O];225.1497:[C]([C])[C][C]N([C][C]1[C][C]1)C(=N[C][C]([C])[O])[O];239.1257:[C]([C])[C][C]N([C][C]1[C][C]1)C(=N[C][C]([C][O])[O])[O];241.1072:[c]1[c][c]c2c([c]1)O[C]([C]N=[C][N][C][C]3[C][C]3)[C]O2;241.1468:[C]([C])[C][C]N([C][C]1[C][C]1)C(=N[C][C]([C][O])[O])[O];243.1637:[C]([C])[C][C]N([C][C]1[C][C]1)C(=N[C][C]([C][O])[O])[O];261.1738:[C]1[C][C][N][C]([C])[C]1[C]N([C][C]2[C][C]2)C(=N[C][C][C])[O];301.1402:[c]1[c][c]c2c([c]1)O[C]([C]N=C(N([C][C]3[C][C]3)[C][C][C])[O])[C]O2;302.1437:[c]1[c][c]c2c([c]1)O[C]([C]N=C([N][C][C]3[C][C][C][N][C]3)[O])[C]O2;307.2499:[C]1[C][C][C]2[C]([C][C][C]N2[C]1)[C]N([C][C]3[C][C]3)C(=N[C][C][C])[O];321.2415:[C]1[C][C][C]2[C]([C][C][C]N2[C]1)[C]N([C][C]3[C][C]3)C(=N[C][C]([C])[O])[O];351.1877:[c]1[c][c]c2c([c]1)O[C]([C]N=[C]N([C][C]3[C][C]3)[C][C]4[C][C][C][N][C]4[C])[C]O2;355.1806:[c]1[c][c]c2c([c]1)O[C]([C]N=C(N([C][C]3[C][C]3)[C][C][C]([C])[N][C][C])[O])[C]O2;359.2463:[c]1[c][c][c]c([c]1)O[C]([C]N=C(N([C])[C][C]2[C][C][C]N3[C][C][C][C][C]23)[O])[C];360.254:[C]1[C][C]N([C][C])[C]([C][C])[C]1[C]N([C][C]2[C][C]2)C(=N[C][C]([C])O[c][c][c])[O];361.2786:[C]1[C][C]N([C][C])[C]([C][C])[C]1[C]N([C][C]2[C][C]2)C(=N[C][C]([C])O[c][c][c])[O];389.2704:[C]1[C][C][C]2[C]([C][C][C]N2[C]1)[C]N([C][C]3[C][C]3)C(=N[C][C]4[C]O[c]c([c][c])O4)[O] 413.26784198000007 CNP0413742 C24H35N3O3 69.0709:[C5H9]+;71.0859:[C5H9+H]+H+;157.1027:[C7H11N2O2+H]+H+;211.0964:[C10H16N2O3-H]+;223.1345:[C12H20N2O2-H]+;225.1497:[C12H20N2O2]+H+;239.1257:[C12H20N2O3-H]+;241.1072:[C14H15N2O2-2H]+;241.1468:[C12H20N2O3]+H+;243.1637:[C12H20N2O3+2H]+H+;261.1738:[C15H25N3O-2H]+;301.1402:[C17H22N2O3-H]+;302.1437:[C16H20N3O3]+;307.2499:[C18H31N3O+H]+H+;321.2415:[C18H31N3O2]+;351.1877:[C21H27N3O2-2H]+;355.1806:[C20H27N3O3-2H]+;359.2463:[C21H30N3O2+2H]+H+;360.254:[C21H33N3O2]+H+;361.2786:[C21H33N3O2+H]+H+;389.2704:[C22H33N3O3+H]+H+ UHFFFAOYSA RRGKJNYBUYKZSF 459.6324936186763 69.0709_95.9;71.0859_66.6;157.1027_70.6;211.0964_59.9;223.1345_87.9;225.1497_55.9;239.1257_199.8;241.1072_69.3;241.1468_133.2;243.1637_82.6;261.1738_89.2;301.1402_999.0;302.1437_186.5;307.2499_71.9;321.2415_58.6;351.1877_57.3;355.1806_82.6;359.2463_146.5;360.254_82.6;361.2786_159.8;389.2704_226.4 21 71 1518 1518_CNP0413742 0.8686493736867876 0.7595748419727715 InChI=1S/C24H35N3O3/c1-25(16-18-7-6-14-27-13-5-4-8-21(18)27)24(29)20-15-22(28)26(2)23(20)17-9-11-19(30-3)12-10-17/h9-12,18,20-21,23H,4-8,13-16H2,1-3H3 958.0;1324.0;908.0;1058.0;1449.0;796.0;1013.0;753.0;1213.0;1158.0;853.0;1058.0;1158.0;1506.0;1977.0;810.0;1148.0;1001.0;1101.0;865.0 2 69.0709:[C]([C][C])[C][C];71.0859:[C]([C][C])[C][C];157.1027:[C]1([C]C(N([C])[C]1)=O)C([N][C])=O;215.0532:[c]1[c]c([c][c]c1O[C])[C]2[C]([C]C([N]2)=O)[C]=O;215.0874:[c]1[c]c([c][c]c1O[C])[C]2[C]([C][C]N2[C])[C]=O;223.1345:[C]([C][C])[C][C]N([C])C([C]1[C]C(N([C])[C]1)=O)=O;225.1497:[C]([C][C])[C][C]N([C])C([C]1[C]C(N([C])[C]1)=O)=O;227.0909:[c]1[c]c([c][c][c]1)[C]2[C]([C]C(N2[C])=O)C([N][C])=O;241.1072:[c]1[c]c([c][c][c]1)[C]2[C]([C]C(N2[C])=O)C(N([C])[C])=O;261.1738:[C]([C])[C][C]N([C])C([C]([C])[C]c1[c][c]c([c][c]1)O[C])=O;301.1402:[c]1[c]c([c][c]c1O[C])[C]2[C]([C]C(N2[C])=O)C(N([C])[C][C][C])=O;339.2232:[C]1[C][C][C]2[C]([C][C][C]N2[C]1)[C]N([C])C([C][C](c3[c][c][c][c][c]3)[N][C])=O;341.2373:[C]1[C][C][C]2[C]([C][C][C]N2[C]1)[C]N([C])C([C][C]c3[c][c]c([c][c]3)O[C])=O;351.1877:[C]1[C][C][N][C]([C][C])[C]1[C]N([C])C([C]2[C]C(N([C])[C]2c3[c][c][c][c][c]3)=O)=O;354.1959:[C]1[C][C][N][C]([C])[C]1[C][N]C([C]2[C]C(N([C])[C]2c3[c][c]c([c][c]3)O[C])=O)=O;355.1806:[C]1[C][C][N][C]([C])[C]1[C][N]C([C]2[C]C(N([C])[C]2c3[c][c]c([c][c]3)O[C])=O)=O;359.2463:[C]1[C][C][C]2[C]([C][C][C]N2[C]1)[C][N]C([C][C](c3[c][c]c([c][c]3)O[C])[N][C])=O;360.254:[C]([C][C])[C]([C]N([C])C([C]1[C]C(N([C])[C]1c2[c][c]c([c][c]2)O[C])=O)=O)[C][C];361.2786:[C]1[C][C][C]2[C]([C][C][C]N2[C]1)[C]N([C])C([C]([C])[C]([c][c][c][c]O[C])[N][C])=O;389.2704:[C]1[C][C][C]2[C]([C][C][C]N2[C]1)[C]N([C])C([C]3[C]C(N([C])[C]3[c][c][c][c]O[C])=O)=O 413.26784198000007 CNP0278663 C24H35N3O3 69.0709:[C5H9]+;71.0859:[C5H9+H]+H+;157.1027:[C7H10N2O2+2H]+H+;215.0532:[C12H11NO3-2H]+;215.0874:[C13H14NO2-H]+;223.1345:[C12H19N2O2]+;225.1497:[C12H19N2O2+H]+H+;227.0909:[C13H13N2O2-2H]+;241.1072:[C14H15N2O2-2H]+;261.1738:[C16H21NO2+H]+H+;301.1402:[C17H22N2O3-H]+;339.2232:[C21H29N3O]+;341.2373:[C21H30N2O2-H]+;351.1877:[C21H27N3O2-2H]+;354.1959:[C20H26N3O3-2H]+;355.1806:[C20H26N3O3-H]+;359.2463:[C21H30N3O2+2H]+H+;360.254:[C21H29N2O3+2H]+H+;361.2786:[C21H33N3O2+H]+H+;389.2704:[C22H33N3O3+H]+H+ UHFFFAOYSA BABDFVCADQDSRG 455.0204465618729 69.0709_95.9;71.0859_66.6;157.1027_70.6;215.0532_61.3;215.0874_55.9;223.1345_87.9;225.1497_55.9;227.0909_159.8;241.1072_69.3;261.1738_89.2;301.1402_999.0;339.2232_63.9;341.2373_87.9;351.1877_57.3;354.1959_62.6;355.1806_82.6;359.2463_146.5;360.254_82.6;361.2786_159.8;389.2704_226.4 20 71 1518 1518_CNP0278663 0.8803545692322255 0.7557637459651831 InChI=1S/C24H35N3O3/c1-16(2)22-13-19(17(3)12-20(22)15-27(4)10-11-28)14-23-25-26-24(30-23)18-6-8-21(29-5)9-7-18/h6-9,12,16,19-20,22,28H,10-11,13-15H2,1-5H3 796.0;1324.0;696.0;1044.0;1001.0;2052.0;1201.0;1001.0;1244.0;1044.0;1201.0;2252.0;796.0;2252.0;1804.0;1056.0;796.0;1948.0;1848.0;1044.0;1244.0;1156.0;796.0;1056.0;653.0;2446.0;865.0;405.0;808.0;753.0;653.0;1324.0;1718.0 2 69.0709:[C]([C])([C])[C][C];71.0859:[C]([C])([C])[C][C];81.0689:C([C])(=[C])[C]([C])[C];83.0856:[C]([C])([C])[C][C][C];93.0698:C([C])(=[C])[C]([C])[C][c];95.085:[C]([C])([C])[C]([C])[C][C];97.1019:[C]([C])([C])[C]([C])[C][C];107.0858:[C]([C])([C])[C][C][C]=[C][C];109.1004:[C]([C])([C])[C][C][C]=[C][C];121.1012:[C]([C])([C])[C][C]([C]=[C][C])[C];123.0798:[C]([C])([C])[C][C][C][C][c]o;135.1163:[C]([C])([C])[C]1[C][C]C([C])=[C][C]1;147.117:[C]([C])([C])[C][C][C]([C][c])C([C])=[C];161.1332:[C]([C])([C])[C]1[C][C]([C][c])C([C])=[C][C]1;211.0964:[c]1[c]c([c][c][c]1)-c2nnc([C][C]C([C])=[C])o2;215.0874:[c]1[c]c([c][c]c1O[C])-c2nnc([C][C][C])o2;223.1345:[C]([C]N([C])[C][C][C]=C([C])[C]([C])[C]c([n])o)[O];225.1497:[C]([C]N([C])[C][C][C]=C([C])[C]([C])[C]c([n])o)[O];227.0909:[c]1[c]c([c][c]c1O[C])-c2nnc([C][C][C]=[C])o2;239.09:[c]1[c]c([c][c]c1O[C])-c2nnc([C][C]([C])[C]=[C])o2;239.1257:[c]1[c]c([c][c][c]1)-c2nnc([C][C][C][C][C]([C])[C])o2;241.1072:[c]1[c]c([c][c]c1O[C])-c2nnc([C][C]C([C])=[C])o2;241.1468:[c]1[c]c([c][c][c]1)-c2nnc([C][C][C][C][C]([C])[C])o2;261.1738:[C]([C])([C])[C]1[C][C]([C]c2nn[c]o2)C([C])=[C][C]1[C][N][C];307.2499:[C]([C]N([C])[C][C]1[C]=C([C])[C]([C][C]1[C]([C])[C])[C][c]oc(-[c])[n])[O];339.2232:[c]1[c]c([c][c][c]1)-c2nnc([C][C]3[C][C]([C]([C])[C])[C]([C]=C3[C])[C][N][C])o2;341.2373:[c]1[c]c([c][c]c1O[C])-c2nnc([C][C]3[C][C]([C]([C])[C])[C]([C]=C3[C])[C])o2;351.1877:[c]1[c]c([c][c]c1O[C])-c2nnc([C][C]3[C][C][C]([C]=C3[C])[C]N([C])[C][C])o2;354.1959:[c]1[c]c([c][c]c1O[C])-c2nnc([C][C]3[C][C][C]([C]=C3[C])[C][N][C][C][O])o2;355.1806:[c]1[c]c([c][c]c1O[C])-c2nnc([C][C]3[C][C][C]([C]=C3[C])[C][N][C][C][O])o2;359.2463:[c][c]c([c])-c1nnc([C][C]2[C][C]([C]([C])[C])[C]([C]=C2[C])[C]N([C])[C][C][O])o1;360.254:[c]1[c]c([c][c]c1O[C])-c([n])o[c][C][C][C][C]([C]([C])[C])[C][C]N([C])[C][C][O];389.2704:[c]([c][c]-c1nnc([C][C]2[C][C]([C]([C])[C])[C]([C]=C2[C])[C]N([C])[C][C][O])o1)[c]O[C] 413.26784198 CNP0015499 C24H35N3O3 69.0709:[C5H10-H]+;71.0859:[C5H10]+H+;81.0689:[C6H9]+;83.0856:[C6H11]+;93.0698:[C7H9]+;95.085:[C7H13-2H]+;97.1019:[C7H13]+;107.0858:[C8H13-2H]+;109.1004:[C8H13]+;121.1012:[C9H15-2H]+;123.0798:[C8H13O-2H]+;135.1163:[C10H16-H]+;147.117:[C11H17-2H]+;161.1332:[C12H18-H]+;211.0964:[C13H10N2O]+H+;215.0874:[C12H12N2O2-H]+;223.1345:[C12H20N2O2-H]+;225.1497:[C12H20N2O2]+H+;227.0909:[C13H11N2O2]+;239.09:[C14H13N2O2-2H]+;239.1257:[C15H16N2O-H]+;241.1072:[C14H14N2O2-H]+;241.1468:[C15H16N2O]+H+;261.1738:[C15H23N3O]+;307.2499:[C18H28N2O2+2H]+H+;339.2232:[C21H26N3O+2H]+H+;341.2373:[C21H27N2O2+H]+H+;351.1877:[C21H26N3O2-H]+;354.1959:[C20H25N3O3-H]+;355.1806:[C20H25N3O3]+;359.2463:[C21H31N3O2+H]+H+;360.254:[C21H31N2O3]+H+;389.2704:[C22H33N3O3+H]+H+ UHFFFAOYSA JDFCFUOYBDKQBJ 452.7374238609642 69.0709_95.9;71.0859_66.6;81.0689_129.2;83.0856_55.9;93.0698_159.8;95.085_173.2;97.1019_109.2;107.0858_98.6;109.1004_159.8;121.1012_133.2;123.0798_55.9;135.1163_126.5;147.117_130.5;161.1332_173.2;211.0964_59.9;215.0874_55.9;223.1345_87.9;225.1497_55.9;227.0909_159.8;239.09_67.9;239.1257_199.8;241.1072_69.3;241.1468_133.2;261.1738_89.2;307.2499_71.9;339.2232_63.9;341.2373_87.9;351.1877_57.3;354.1959_62.6;355.1806_82.6;359.2463_146.5;360.254_82.6;389.2704_226.4 33 71 1518 1518_CNP0015499 0.8667717645611293 0.7539207429335445 InChI=1S/C24H35N3O3/c1-29-15-14-27(17-20-6-5-12-25-11-4-3-7-22(20)25)24(28)18-26-13-10-19-16-21(30-2)8-9-23(19)26/h8-10,13,16,20,22H,3-7,11-12,14-15,17-18H2,1-2H3 958.0;1324.0;908.0;1058.0;1673.0;796.0;2284.0;908.0;1248.0;708.0;753.0;908.0;1201.0;1213.0;1113.0;1001.0;1324.0;1201.0;1506.0;1201.0;753.0;1158.0;958.0;865.0 2 69.0709:[C]([C][C])[C][C];71.0859:[C]([C][C])[C][C];129.0533:[c]1[c][c][c]c2[c][c]n([C])c12;131.0852:[C]([C]N([C])C([C])=O)O[C];145.1011:[C]([C]N([C][C])C([C])=O)O[C];157.1027:[C]([C]N([C][C][C])C([C])=O)O[C];159.1178:[C]([C]N([C][C][C])C([C])=O)O[C];173.1331:[C]([C])[C][C]N([C][C]O[C])C([C])=O;215.0874:[c]1[c]c([c]c2[c][c]n([C]C([N][C])=O)c12)O[C];223.1345:[C]1[C][C][N][C]([C])[C]1[C]N([C][C]O[C])C([C])=O;225.1497:[C]1[C][C][N][C]([C])[C]1[C]N([C][C]O[C])C([C])=O;227.0909:[c]1[c]c([c]c2[c][c]n([C]C([N][C][C])=O)c12)O[C];241.1072:[c]1[c]c([c]c2[c][c]n([C]C(N([C][C])[C])=O)c12)O[C];261.1738:[C]1[C][C][C]2[C]([C][C][C]N2[C]1)[C]N([C])C([C]n[c][c])=O;301.1402:[c]1[c]c([c]c2[c][c]n([C]C(N([C][C]O[C])[C][C][C])=O)c12)O[C];321.2415:[C]1[C][C]N([C][C])[C]([C][C])[C]1[C]N([C][C]O[C])C([C]n([c])[c][c])=O;339.2232:[C]1[C][C][C]2[C]([C][C][C]N2[C]1)[C]N([C])C([C]n3[c][c]c4[c][c][c][c]c43)=O;341.2373:[C]1[C][C][C]2[C]([C][C][C]N2[C]1)[C][N][C][C]n3[c][c]c4[c]c([c][c]c43)O[C];351.1877:[C]1[C][C][C]2[C]([C][C][C]N2[C]1)[C]N([C])C([C]n3[c][c]c4[c]c([c][c]c43)[O])=O;354.1959:[C]1[C][C][N][C]([C])[C]1[C]N([C][C][O])C([C]n2[c][c]c3[c]c([c][c]c32)O[C])=O;355.1806:[C]1[C][C][N][C]([C])[C]1[C]N([C][C][O])C([C]n2[c][c]c3[c]c([c][c]c32)O[C])=O;359.2463:[C]1[C][C][C]2[C]([C][C][C]N2[C]1)[C]N([C][C]O[C])C([C]n3[c][c]c([c])c3[c])=O;360.254:[C]([C][C])[C]([C]N([C][C]O[C])C([C]n1[c][c]c2[c]c([c][c]c21)O[C])=O)[C][C];389.2704:[C]1[C][C][C]2[C]([C][C][C]N2[C]1)[C]N([C][C]O[C])C([C]n3[c][c]c([c][c]O[C])[c]3)=O 413.26784198 CNP0412149 C24H35N3O3 69.0709:[C5H9]+;71.0859:[C5H9+H]+H+;129.0533:[C9H6N]+H+;131.0852:[C6H11NO2+H]+H+;145.1011:[C7H12NO2+2H]+H+;157.1027:[C8H14NO2]+H+;159.1178:[C8H14NO2+2H]+H+;173.1331:[C9H16NO2+2H]+H+;215.0874:[C12H12N2O2-H]+;223.1345:[C12H21N2O2-2H]+;225.1497:[C12H21N2O2]+;227.0909:[C13H13N2O2-2H]+;241.1072:[C14H15N2O2-2H]+;261.1738:[C15H24N3O-H]+;301.1402:[C17H22N2O3-H]+;321.2415:[C18H29N3O2+H]+H+;339.2232:[C21H26N3O+2H]+H+;341.2373:[C21H28N3O+2H]+H+;351.1877:[C21H27N3O2-2H]+;354.1959:[C20H26N3O3-2H]+;355.1806:[C20H26N3O3-H]+;359.2463:[C21H31N3O2+H]+H+;360.254:[C21H29N2O3+2H]+H+;389.2704:[C22H33N3O3+H]+H+ UHFFFAOYSA BFYNHPCSAVNSKN 451.6333798403736 69.0709_95.9;71.0859_66.6;129.0533_75.9;131.0852_99.9;145.1011_98.6;157.1027_70.6;159.1178_159.8;173.1331_61.3;215.0874_55.9;223.1345_87.9;225.1497_55.9;227.0909_159.8;241.1072_69.3;261.1738_89.2;301.1402_999.0;321.2415_58.6;339.2232_63.9;341.2373_87.9;351.1877_57.3;354.1959_62.6;355.1806_82.6;359.2463_146.5;360.254_82.6;389.2704_226.4 24 71 1518 1518_CNP0412149 0.8630007228091123 0.7491971542679756 InChI=1S/C24H35N3O3/c1-16(2)22-13-19(17(3)12-20(22)15-25-10-11-28-4)14-23-26-27-24(30-23)18-6-8-21(29-5)9-7-18/h6-9,12,16,19-20,22,25H,10-11,13-15H2,1-5H3 796.0;1324.0;696.0;1044.0;1001.0;2052.0;1201.0;1001.0;1244.0;1044.0;1201.0;2252.0;796.0;2252.0;1804.0;1056.0;796.0;1948.0;1848.0;1044.0;1244.0;1156.0;796.0;1056.0;696.0;2446.0;908.0;405.0;896.0;796.0;696.0;1324.0;1718.0 2 69.0709:[C]([C])([C])[C][C];71.0859:[C]([C])([C])[C][C];81.0689:C([C])(=[C])[C]([C])[C];83.0856:[C]([C])([C])[C][C][C];93.0698:C([C])(=[C])[C]([C])[C][c];95.085:[C]([C])([C])[C]([C])[C][C];97.1019:[C]([C])([C])[C]([C])[C][C];107.0858:[C]([C])([C])[C][C][C]=[C][C];109.1004:[C]([C])([C])[C][C][C]=[C][C];121.1012:[C]([C])([C])[C][C]([C]=[C][C])[C];123.0798:[C]([C])([C])[C][C][C][C][c]o;135.1163:[C]([C])([C])[C]1[C][C]C([C])=[C][C]1;147.117:[C]([C])([C])[C][C][C]([C][c])C([C])=[C];161.1332:[C]([C])([C])[C]1[C][C]([C][c])C([C])=[C][C]1;211.0964:[c]1[c]c([c][c][c]1)-c2nnc([C][C]C([C])=[C])o2;215.0874:[c]1[c]c([c][c]c1O[C])-c2nnc([C][C][C])o2;223.1345:[C]([C][N][C][C][C]=C([C])[C]([C])[C]c([n])o)O[C];225.1497:[C]([C][N][C][C][C]=C([C])[C]([C])[C]c([n])o)O[C];227.0909:[c]1[c]c([c][c]c1O[C])-c2nnc([C][C][C]=[C])o2;239.09:[c]1[c]c([c][c]c1O[C])-c2nnc([C][C]([C])[C]=[C])o2;239.1257:[c]1[c]c([c][c][c]1)-c2nnc([C][C][C][C][C]([C])[C])o2;241.1072:[c]1[c]c([c][c]c1O[C])-c2nnc([C][C]C([C])=[C])o2;241.1468:[c]1[c]c([c][c][c]1)-c2nnc([C][C][C][C][C]([C])[C])o2;261.1738:[C]([C])([C])[C]1[C][C]([C]c2nn[c]o2)C([C])=[C][C]1[C][N][C];307.2499:[C]([C][N][C][C]1[C]=C([C])[C]([C][C]1[C]([C])[C])[C][c]oc(-[c])[n])O[C];339.2232:[c]1[c]c([c][c][c]1)-c2nnc([C][C]3[C][C]([C]([C])[C])[C]([C]=C3[C])[C][N][C])o2;341.2373:[c]1[c]c([c][c]c1O[C])-c2nnc([C][C]3[C][C]([C]([C])[C])[C]([C]=C3[C])[C])o2;351.1877:[c]1[c]c([c][c]c1O[C])-c2nnc([C][C]3[C][C]([C][C])[C]([C]=C3[C])[C][N][C])o2;354.1959:[c]1[c]c([c][c]c1O[C])-c2nnc([C][C]3[C][C][C]([C]=[C]3)[C][N][C][C]O[C])o2;355.1806:[c]1[c]c([c][c]c1O[C])-c2nnc([C][C]3[C][C][C]([C]=[C]3)[C][N][C][C]O[C])o2;359.2463:[c][c]c([c])-c1nnc([C][C]2[C][C]([C]([C])[C])[C]([C]=C2[C])[C][N][C][C]O[C])o1;360.254:[c]1[c]c([c][c]c1O[C])-c([n])o[c][C][C][C][C]([C]([C])[C])[C][C][N][C][C]O[C];389.2704:[c]([c][c]-c1nnc([C][C]2[C][C]([C]([C])[C])[C]([C]=C2[C])[C][N][C][C]O[C])o1)[c]O[C] 413.26784198 CNP0015519 C24H35N3O3 69.0709:[C5H10-H]+;71.0859:[C5H10]+H+;81.0689:[C6H9]+;83.0856:[C6H11]+;93.0698:[C7H9]+;95.085:[C7H13-2H]+;97.1019:[C7H13]+;107.0858:[C8H13-2H]+;109.1004:[C8H13]+;121.1012:[C9H15-2H]+;123.0798:[C8H13O-2H]+;135.1163:[C10H16-H]+;147.117:[C11H17-2H]+;161.1332:[C12H18-H]+;211.0964:[C13H10N2O]+H+;215.0874:[C12H12N2O2-H]+;223.1345:[C12H20N2O2-H]+;225.1497:[C12H20N2O2]+H+;227.0909:[C13H11N2O2]+;239.09:[C14H13N2O2-2H]+;239.1257:[C15H16N2O-H]+;241.1072:[C14H14N2O2-H]+;241.1468:[C15H16N2O]+H+;261.1738:[C15H23N3O]+;307.2499:[C18H28N2O2+2H]+H+;339.2232:[C21H26N3O+2H]+H+;341.2373:[C21H27N2O2+H]+H+;351.1877:[C21H27N3O2-2H]+;354.1959:[C20H25N3O3-H]+;355.1806:[C20H25N3O3]+;359.2463:[C21H31N3O2+H]+H+;360.254:[C21H31N2O3]+H+;389.2704:[C22H33N3O3+H]+H+ UHFFFAOYSA PFDKTQSCFBVAPI 448.8037318515072 69.0709_95.9;71.0859_66.6;81.0689_129.2;83.0856_55.9;93.0698_159.8;95.085_173.2;97.1019_109.2;107.0858_98.6;109.1004_159.8;121.1012_133.2;123.0798_55.9;135.1163_126.5;147.117_130.5;161.1332_173.2;211.0964_59.9;215.0874_55.9;223.1345_87.9;225.1497_55.9;227.0909_159.8;239.09_67.9;239.1257_199.8;241.1072_69.3;241.1468_133.2;261.1738_89.2;307.2499_71.9;339.2232_63.9;341.2373_87.9;351.1877_57.3;354.1959_62.6;355.1806_82.6;359.2463_146.5;360.254_82.6;389.2704_226.4 33 71 1518 1518_CNP0015519 0.8633535739141921 0.738786638597011 InChI=1S/C25H35NO4/c1-15-9-8-12-18-13-20-21(23(28)25(15,18)3)19(24(29)30-20)14-26(4)16(2)22(27)17-10-6-5-7-11-17/h5-7,10-12,15-16,19-23,27-28H,8-9,13-14H2,1-4H3 960.0;1324.0;1060.0;1392.0;1592.0;1044.0;1144.0;1592.0;1244.0;796.0;696.0;865.0;796.0;853.0;1101.0;1256.0;1156.0;1056.0;1256.0;1244.0;1168.0;1068.0;1268.0;696.0;1465.0;1920.0;1256.0;765.0;2132.0;1068.0;1604.0;1404.0;1256.0;1056.0;1101.0;1504.0;1604.0;696.0 2 69.0709:[C]([C][C])[C][C];71.0859:[C]([C][C])[C][C];81.0689:[C]([C])[C]([C])[C]=[C];83.0856:[C]([C])[C]([C])[C]=[C];93.0698:[C]1[C][C]=[C][C]([C])[C]1;95.085:[C]1[C][C]=[C][C]([C])[C]1;97.1019:[C]([C])([C])[C]([C])[C]=[C];105.0695:[C]1[C][C]=C([C])[C]([C])[C]1;107.0858:[C]1[C][C]=[C][C]([C])[C]1[C];109.1004:[C]1[C][C]=[C][C]([C])[C]1[C];119.0849:[c]1[c][c][c]c([c]1)[C][C][C];121.1012:[C]1[C][C]=C([C])[C]([C])[C]1[C];123.0798:[c]1[c][c][c]c([c]1)[C]([C])[O];129.0533:[C]1([C])[C]([C]OC1=O)[C][O];131.0852:[C]([C])N([C])[C][C]C(=O)[O];133.1007:[C]1[C][C]=C([C])C([C])([C]1[C])[C];135.1163:[C]1[C][C]=C([C])C([C])([C]1[C])[C];145.1011:[C]([C])([C][O])N([C])[C][C][C]=O;157.1027:[C]([C])N([C])[C][C]1[C][C]OC1=O;159.1178:[C]1[C][C]=C2[C][C][C][C]C2([C])[C]1[C];161.1332:[C]1[C][C]=C2[C][C][C][C]C2([C])[C]1[C];215.0874:[c]1[c][c][c]c([c]1)[C][C]([C])N([C])[C][C]C(=O)[O];223.1345:[C]1[C][C]=C2[C][C]([C][C](C2([C])[C]1[C])[O])O[C]=O;225.1497:[C]([C])([C])C1([C])[C][C][C]2[C]([C]([C])C(=O)O2)[C]1[O];239.1257:[C]([C])([C]([c][c])[O])N([C])[C][C]1[C]([C]OC1=O)[C][O];241.1072:[c]1[c][c][c]c([c]1)[C][C]([C])N([C])[C][C]2[C][C]OC2=O;261.1738:[C]1[C][C]=C2[C][C]3[C]([C]([C][N][C])C(=O)O3)[C]C2([C])[C]1[C];307.2499:[C]1[C][C]=C2[C][C][C]([C][C]N([C])[C]([C])[C]([c])[O])[C](C2([C])[C]1[C])[O];321.2415:[C]1[C][C]=C2[C][C][C]([C]([C]N([C])[C]([C])[C][O])[C]=O)[C](C2([C])[C]1[C])[O];339.2232:[c]1[c][c][c]c([c]1)[C]([C]([C])N([C])[C][C][C]2[C][C]C(=[C])C([C])([C][C])[C]2[O])[O];341.2373:[c]1[c][c][c]c([c]1)[C]([C]([C])N([C])[C][C][C]2[C][C]C(=[C])C([C])([C][C])[C]2[O])[O];351.1877:[c]1[c][c][c]c([c]1)[C][C]([C])N([C])[C][C]2[C]3[C]([C]C(=[C][C])[C]([C])[C]3[O])OC2=O;354.1959:[c]1[c][c][c]c([c]1)[C][C]([C])N([C])[C][C]2[C]3[C]([C]C(=[C][C])[C]([C])[C]3[O])OC2=O;355.1806:[c]1[c][c][c]c([c]1)[C]([C]([C])[N][C][C]2[C]3[C]([C]C(=[C][C])[C]([C])[C]3[O])OC2=O)[O];359.2463:[c]1[c][c][c]c([c]1)[C]([C]([C])N([C])[C][C][C]2[C]([C]C(=[C])C([C])([C][C])[C]2[O])[O])[O];360.254:[c]1[c][c][c]c([c]1)[C]([C]([C])N([C])[C][C][C]2[C]([C]C(=[C])C([C])([C][C])[C]2[O])[O])[O];385.2102:[c]1[c][c][c]c([c]1)[C]([C]([C])N([C])[C][C]2[C]3[C]([C]C(=[C])C([C])([C][C])[C]3[O])OC2=O)[O];389.2704:[C]1[C][C]=C2[C][C]3[C]([C]([C]N([C])[C]([C])[C](c([c][c])[c])[O])C(=O)O3)[C](C2([C])[C]1[C])[O] 413.2566086 CNP0367896 C25H35NO4 69.0709:[C5H9]+;71.0859:[C5H9+H]+H+;81.0689:[C6H8]+H+;83.0856:[C6H8+2H]+H+;93.0698:[C7H9]+;95.085:[C7H9+H]+H+;97.1019:[C7H10+2H]+H+;105.0695:[C8H11-2H]+;107.0858:[C8H12-H]+;109.1004:[C8H12]+H+;119.0849:[C9H8+2H]+H+;121.1012:[C9H14-H]+;123.0798:[C8H8O+2H]+H+;129.0533:[C6H7O3+H]+H+;131.0852:[C6H10NO2+2H]+H+;133.1007:[C10H14-H]+;135.1163:[C10H14]+H+;145.1011:[C7H12NO2+2H]+H+;157.1027:[C8H12NO2+2H]+H+;159.1178:[C12H16-H]+;161.1332:[C12H16]+H+;215.0874:[C13H15NO2-2H]+;223.1345:[C13H18O3]+H+;225.1497:[C13H18O3+2H]+H+;239.1257:[C12H17NO4]+;241.1072:[C15H17NO2-2H]+;261.1738:[C16H21NO2+H]+H+;307.2499:[C19H30NO2+2H]+H+;321.2415:[C19H30NO3]+H+;339.2232:[C22H31NO2-2H]+;341.2373:[C22H31NO2]+;351.1877:[C22H27NO3-2H]+;354.1959:[C22H27NO3]+H+;355.1806:[C21H26NO4-H]+;359.2463:[C22H31NO3+H]+H+;360.254:[C22H31NO3+2H]+H+;385.2102:[C23H31NO4]+;389.2704:[C23H33NO4+H]+H+ UHFFFAOYSA SYTZVGPWDLPTPO 442.56735167172303 69.0709_95.9;71.0859_66.6;81.0689_129.2;83.0856_55.9;93.0698_159.8;95.085_173.2;97.1019_109.2;105.0695_101.2;107.0858_98.6;109.1004_159.8;119.0849_105.2;121.1012_133.2;123.0798_55.9;129.0533_75.9;131.0852_99.9;133.1007_75.9;135.1163_126.5;145.1011_98.6;157.1027_70.6;159.1178_159.8;161.1332_173.2;215.0874_55.9;223.1345_87.9;225.1497_55.9;239.1257_199.8;241.1072_69.3;261.1738_89.2;307.2499_71.9;321.2415_58.6;339.2232_63.9;341.2373_87.9;351.1877_57.3;354.1959_62.6;355.1806_82.6;359.2463_146.5;360.254_82.6;385.2102_59.9;389.2704_226.4 38 71 1518 1518_CNP0367896 0.8829980642646259 0.7265283450286791 InChI=1S/C25H35NO4/c1-2-26-25(30)13-9-4-3-8-12-21-22(24(29)18-23(21)28)17-16-20(27)15-14-19-10-6-5-7-11-19/h3,5-8,10-11,16-17,21-24,28-29H,2,4,9,12-15,18H2,1H3,(H,26,30) 696.0;1324.0;896.0;796.0;696.0;448.0;1044.0;1144.0;348.0;448.0;1191.0;1244.0;1355.0;1555.0;1191.0;1439.0;1639.0;696.0;896.0;1144.0;808.0;908.0;696.0;796.0;1173.0;973.0;1001.0;1409.0;1784.0;2067.0;305.0 2 69.0709:[C]([C]=[C])[C][C];71.0859:[C]([C]=[C])[C][C];81.0689:[C]([C]=[C][C])[C][C];83.0856:[C]([C]=[C][C])[C][C];93.0698:[c]1[c][c][c]c([c]1)[C];95.085:[C]([C]=[C][C][C])[C][C];97.1019:[C]([C]=[C][C][C])[C][C];105.0695:[c]1[c][c][c]c([c]1)[C][C];107.0858:[c]1[c][c][c]c([c]1)[C][C];119.0849:[c]1[c][c][c]c([c]1)[C][C][C];123.0798:[C]([C]=[C][C][C][C]([C])[O])[C];131.0852:[c]1[c][c][c]c([c]1)[C][C][C][C];133.1007:[c]1[c][c][c]c([c]1)[C][C][C][C];145.1011:[c]1[c][c][c]c([c]1)[C][C][C][C]=[C];157.1027:[c]1[c][c][c]c([c]1)[C][C][C][C]=[C][C];159.1178:[c]1[c][c][c]c([c]1)[C][C][C][C]=[C][C];223.1345:[C](=[C])[C][C]1[C]([C]=[C]C([C][C])=O)[C]([C][C]1[O])[O];225.1497:[C](=[C])[C][C]1[C]([C]=[C]C([C][C])=O)[C]([C][C]1[O])[O];241.1468:[C][C]=[C][C][C][C][C]=[C]C([C][C]c1[c][c][c][c][c]1)=O;261.1738:[C]([C])N=C([C][C][C][C]=[C][C][C]1[C]([C]=[C])[C]([C][C]1)[O])[O];321.2415:[C]([C])N=C([C][C][C][C]=[C][C][C]1[C]([C]=[C]C([C][C])=O)[C]([C][C]1)[O])[O];339.2232:[C]([C])N=C([C][C][C][C]=[C][C][C][C][C]=[C]C([C][C]c1[c][c][c][c][c]1)=O)[O];341.2373:[C]([C])N=C([C][C][C][C]=[C][C][C][C][C]=[C]C([C][C]c1[c][c][c][c][c]1)=O)[O];349.1727:[C]([C]=[C][C][C]1[C]([C]=[C]C([C][C]c2[c][c][c][c][c]2)=O)[C]([C][C]1)[O])[C][C][C][O];351.1877:[C]([C]=[C][C][C]1[C]([C]=[C]C([C][C]c2[c][c][c][c][c]2)=O)[C]([C][C]1)[O])[C][C][C][O];354.1959:[C]([C]=[C][C][C][C]([C]=[C]C([C][C]c1[c][c][c][c][c]1)=O)[C]([C])[O])[C][C]C(=[N])[O];355.1806:[C]([C]=[C][C][C]([C]([C]=[C]C([C][C]c1[c][c][c][c][c]1)=O)[C][O])[C][O])[C][C][C][O];359.2463:[C]([C])N=C([C][C][C][C]=[C][C][C]1[C]([C]=[C]C([C][C][c][c][c])=O)[C]([C][C]1)[O])[O];360.254:[C]([C])N=C([C][C][C][C]=[C][C][C]1[C]([C]=[C][C][C][C][c][c][c])[C]([C][C]1[O])[O])[O];385.2102:[C]([C]=[C][C][C]1[C]([C]=[C]C([C][C]c2[c][c][c][c][c]2)=O)[C]([C][C]1[O])[O])[C][C]C(=[N])[O];389.2704:[C]([C])N=C([C][C][C][C]=[C][C][C]1[C]([C]=[C]C([C][C]c([c][c])[c])=O)[C]([C][C]1[O])[O])[O] 413.2566086000001 CNP0350168 C25H35NO4 69.0709:[C5H8]+H+;71.0859:[C5H8+2H]+H+;81.0689:[C6H10-H]+;83.0856:[C6H10]+H+;93.0698:[C7H7+H]+H+;95.085:[C7H11]+;97.1019:[C7H11+H]+H+;105.0695:[C8H9]+;107.0858:[C8H9+H]+H+;119.0849:[C9H9+H]+H+;123.0798:[C8H13O-2H]+;131.0852:[C10H10]+H+;133.1007:[C10H10+2H]+H+;145.1011:[C11H11+H]+H+;157.1027:[C12H12]+H+;159.1178:[C12H12+2H]+H+;223.1345:[C13H18O3]+H+;225.1497:[C13H18O3+2H]+H+;241.1468:[C17H19O+H]+H+;261.1738:[C16H24NO2-H]+;321.2415:[C19H28NO3+2H]+H+;339.2232:[C22H29NO2]+;341.2373:[C22H29NO2+H]+H+;349.1727:[C23H27O3-2H]+;351.1877:[C23H27O3]+;354.1959:[C22H28NO3]+;355.1806:[C22H28O4-H]+;359.2463:[C22H30NO3+2H]+H+;360.254:[C22H32NO3+H]+H+;385.2102:[C23H30NO4]+H+;389.2704:[C23H33NO4+H]+H+ UHFFFAOYSA OZCBJWOYRKMMPF 435.224067106028 69.0709_95.9;71.0859_66.6;81.0689_129.2;83.0856_55.9;93.0698_159.8;95.085_173.2;97.1019_109.2;105.0695_101.2;107.0858_98.6;119.0849_105.2;123.0798_55.9;131.0852_99.9;133.1007_75.9;145.1011_98.6;157.1027_70.6;159.1178_159.8;223.1345_87.9;225.1497_55.9;241.1468_133.2;261.1738_89.2;321.2415_58.6;339.2232_63.9;341.2373_87.9;349.1727_71.9;351.1877_57.3;354.1959_62.6;355.1806_82.6;359.2463_146.5;360.254_82.6;385.2102_59.9;389.2704_226.4 31 71 1518 1518_CNP0350168 0.9243955263124445 0.7230388868555812 InChI=1S/C25H35NO4/c1-5-26-20-16-8-18-23(4)7-6-14(11-29-22(23)26)25(18,20)19-9-17(30-13(3)27)15-10-24(16,19)21(28)12(15)2/h14-22,28H,2,5-11H2,1,3-4H3 1361.0;796.0;1492.0;1492.0;1392.0;1392.0;1461.0;1361.0;708.0;696.0;1392.0;1070.0;808.0;958.0;796.0;1492.0;305.0 2 69.0709:[C]([C])[C]([C])[C];81.0689:[C]([C])[C]([C])[C][C];83.0856:[C]([C])[C]([C])[C][C];123.0798:C1(=[C])[C][C][C]([C][C])[C]1[O];223.1345:C1(=[C])[C]2[C]C([C][C])([C][C][C]2OC([C])=O)[C]1[O];243.1637:[C]([C])N1[C]2[C]3[C][C]4C([C])([C])[C]1O[C][C]([C])C42[C][C]3;261.1738:[C]([C])N1[C]2[C]([C][C]3C4([C])[C][C][C]([C]O[C]41)[C]32)[C][C][O];301.1402:C1(=[C])[C]2[C]C3([C]4[C][C]C([C][C][O])([C]3[C][C]2OC([C])=O)[C]4)[C]1[O];302.1437:C1(=[C])[C]2[C]C3([C]4[C][C]C([C][C][O])([C]3[C][C]2OC([C])=O)[C]4)[C]1[O];339.2232:[C]1[C][C]2[C]O[C]3C1([C])[C]4[C][C]5[C](C24[C]6[C][C][C]7[C]C56[C](C7=[C])[O])N3[C];341.2373:[C]([C])N1[C]2[C]3[C][C]4C5([C])[C][C][C]([C]O[C]51)C42[C]([C])C63[C][C]C(=[C])[C]6[O];351.1877:[C]1[C][C]2[C]O[C]C1([C])[C]3[C][C]4[C]C23[C]5[C][C]([C]6[C]C45[C]C6=[C])OC([C])=O;354.1959:[C]1[C][C]2[C]O[C]3C1([C])[C]4[C][C]5[C](C24[C]6[C][C]([C]7[C]C56[C](C7=[C])[O])[O])N3[C];355.1806:[C]1[C][C]2[C]O[C]C1([C])[C]3[C][C]4[C]C23[C]5[C][C]([C]6[C]C45[C](C6=[C])[O])O[C]=O;359.2463:[C]([C])N1[C]2[C]3[C][C]4C5([C])[C][C][C]([C]O[C]51)C42[C]6[C][C]([C][C][C]36)OC([C])=O;385.2102:[C]1[C][C]2[C]O[C]3C1([C])[C]4[C][C]5[C](C24[C]6[C][C]([C]7[C]C56[C](C7=[C])[O])OC([C])=O)[N]3;389.2704:[C]([C])N1[C]2[C]3[C][C]4C5([C])[C][C][C]([C]O[C]51)C42[C]6[C][C]([C][C]C36[C][O])OC([C])=O 413.2566086 CNP0286553 C25H35NO4 69.0709:[C5H8]+H+;81.0689:[C6H10-H]+;83.0856:[C6H10]+H+;123.0798:[C8H10O]+H+;223.1345:[C13H17O3+H]+H+;243.1637:[C16H22NO-H]+;261.1738:[C16H23NO2]+;301.1402:[C18H22O4-H]+;302.1437:[C18H22O4]+;339.2232:[C22H29NO2]+;341.2373:[C22H31NO2]+;351.1877:[C23H28O3-H]+;354.1959:[C22H29NO3-H]+;355.1806:[C22H27O4]+;359.2463:[C22H31NO3+H]+H+;385.2102:[C23H30NO4]+H+;389.2704:[C23H33NO4+H]+H+ UHFFFAOYSA WLJTWHMJXOXZAE 433.13372033775136 69.0709_95.9;81.0689_129.2;83.0856_55.9;123.0798_55.9;223.1345_87.9;243.1637_82.6;261.1738_89.2;301.1402_999.0;302.1437_186.5;339.2232_63.9;341.2373_87.9;351.1877_57.3;354.1959_62.6;355.1806_82.6;359.2463_146.5;385.2102_59.9;389.2704_226.4 17 71 1518 1518_CNP0286553 0.8626583806395952 0.7088800401066147 InChI=1S/C24H35N3O3/c1-17(2)22-14-19(15-23(28)27-9-11-30-12-10-27)18(3)13-20(22)16-25-24(29)26-21-7-5-4-6-8-21/h4-8,13,17,19-20,22H,9-12,14-16H2,1-3H3,(H2,25,26,29) 796.0;1324.0;696.0;1044.0;1001.0;1201.0;1001.0;1244.0;1044.0;1201.0;1201.0;908.0;796.0;796.0;1309.0;1509.0;796.0;853.0;2120.0;1125.0;865.0;1113.0;1496.0;808.0;796.0;696.0;1516.0;1616.0;2144.0 2 69.0709:[C]([C])([C])[C][C];71.0859:[C]([C])([C])[C][C];81.0689:C([C])(=[C])[C]([C])[C];83.0856:[C]([C])([C])[C][C][C];95.085:[C]([C])([C])[C]([C])[C][C];97.1019:[C]([C])([C])[C]([C])[C][C];107.0858:[C]([C])([C])[C][C][C]=[C][C];109.1004:[C]([C])([C])[C][C][C]=[C][C];121.1012:[C]([C])([C])[C][C]([C]=[C][C])[C];123.0798:[C]([C])([C])[C][C][C][C][C]=O;129.0533:[c]1[c][c][c]c([c]1)[N][C]=N[C];135.1163:[C]([C])([C])[C]1[C][C]C([C])=[C][C]1;157.1027:[C]1[C]N([C][C]O1)C([C][C][C])=O;223.1345:[C]1[C]N([C][C]O1)C([C][C]C([C])=[C][C][C][N])=O;225.1497:[C]1[C]N([C][C]O1)C([C][C]C([C])=[C][C][C][N])=O;241.1468:[c]1[c][c][c]c([c]1)[N]C(=N[C][C]2[C]=C([C])[C][C][C]2)[O];261.1738:[C]1[C]N([C][C]O1)C([C][C]2[C][C]([C][C])[C]([C]=C2[C])[C])=O;302.1437:[C]1[C]N([C][C]O1)C([C][C]C([C])=[C][C][C]N=C([N]c([c])[c])[O])=O;307.2499:[C][C]N([C][C])C([C][C]1[C][C]([C]([C])[C])[C]([C]=C1[C])[C]N=[C][O])=O;321.2415:[C]1[C]N([C][C]O1)C([C][C]2[C][C]([C]([C])[C])[C]([C]=C2[C])[C]N=[C][N])=O;339.2232:[c]1[c][c][c]c([c]1)[N][C]=N[C][C]2[C]=C([C])[C]([C][C]2[C]([C])[C])[C]C([N][C])=O;341.2373:[c]1[c][c][c]c([c]1)[N]C(=N[C][C]2[C]=C([C])[C]([C][C]2[C]([C])[C])[C][C][N][C])[O];351.1877:[c]1[c][c][c]c([c]1)[N][C]=N[C][C]2[C]=C([C])[C]([C][C]2)[C]C(N3[C][C]O[C][C]3)=O;354.1959:[c]1[c][c][c]c([c]1)[N]C(=N[C][C]2[C]=[C][C]([C][C]2)[C]C(N3[C][C]O[C][C]3)=O)[O];355.1806:[c]1[c][c][c]c([c]1)[N]C(=N[C][C]2[C]=[C][C]([C][C]2)[C]C(N3[C][C]O[C][C]3)=O)[O];359.2463:[c]1[c][c][c]c([c]1)[N]C(=N[C][C][C]([C][C][C]C(N([C][C])[C][C])=O)[C]([C])[C])[O];360.254:[c]1[c][c][c]c([c]1)[N]C(=N[C][C][C]([C][C][C]C(N([C][C])[C][C])=O)[C]([C])[C])[O];361.2786:[c]([c])[c][N]C(=N[C][C]1[C]=C([C])[C]([C][C]1[C]([C])[C])[C]C(N([C][C])[C][C])=O)[O];389.2704:[c]([c])c([c])[N]C(=N[C][C]1[C]=C([C])[C]([C][C]1[C]([C])[C])[C]C(N2[C][C]O[C][C]2)=O)[O] 413.26784198 CNP0043201 C24H35N3O3 69.0709:[C5H10-H]+;71.0859:[C5H10]+H+;81.0689:[C6H9]+;83.0856:[C6H11]+;95.085:[C7H13-2H]+;97.1019:[C7H13]+;107.0858:[C8H13-2H]+;109.1004:[C8H13]+;121.1012:[C9H15-2H]+;123.0798:[C8H13O-2H]+;129.0533:[C8H7N2-2H]+;135.1163:[C10H16-H]+;157.1027:[C8H13NO2+H]+H+;223.1345:[C12H18N2O2]+H+;225.1497:[C12H18N2O2+2H]+H+;241.1468:[C15H18N2O-H]+;261.1738:[C16H25NO2-2H]+;302.1437:[C16H22N3O3-2H]+;307.2499:[C18H29N2O2+H]+H+;321.2415:[C18H28N3O2+2H]+H+;339.2232:[C21H27N3O+H]+H+;341.2373:[C21H29N3O+H]+H+;351.1877:[C21H26N3O2-H]+;354.1959:[C20H25N3O3-H]+;355.1806:[C20H25N3O3]+;359.2463:[C21H31N3O2+H]+H+;360.254:[C21H31N3O2+2H]+H+;361.2786:[C21H32N3O2+2H]+H+;389.2704:[C22H33N3O3+H]+H+ UHFFFAOYSA YABGGRNPJXBMFQ 424.6519165515922 69.0709_95.9;71.0859_66.6;81.0689_129.2;83.0856_55.9;95.085_173.2;97.1019_109.2;107.0858_98.6;109.1004_159.8;121.1012_133.2;123.0798_55.9;129.0533_75.9;135.1163_126.5;157.1027_70.6;223.1345_87.9;225.1497_55.9;241.1468_133.2;261.1738_89.2;302.1437_186.5;307.2499_71.9;321.2415_58.6;339.2232_63.9;341.2373_87.9;351.1877_57.3;354.1959_62.6;355.1806_82.6;359.2463_146.5;360.254_82.6;361.2786_159.8;389.2704_226.4 29 71 1518 1518_CNP0043201 0.8476891961040832 0.7070166187122031 InChI=1S/C24H35N3O3/c28-24(25-20-9-10-22-23(15-20)30-14-4-13-29-22)27(16-18-7-8-18)17-19-5-3-12-26-11-2-1-6-21(19)26/h9-10,15,18-19,21H,1-8,11-14,16-17H2,(H,25,28) 958.0;1324.0;865.0;1058.0;1516.0;1529.0;796.0;958.0;720.0;820.0;2044.0;1213.0;1549.0;1268.0;1506.0;2032.0;1213.0 2 69.0709:[C]([C][C])[C][C];71.0859:[C]([C][C])[C][C];123.0798:[c]([c])[c]c([c])O[C][C][C];215.0874:[C]1[C][C]1[C][N]C(=Nc2[c][c]c([c][c]2)O[C])[O];241.1072:[C]1[C][C]1[C][N][C]=Nc2[c][c]c3c([c]2)O[C][C][C]O3;241.1468:[C]([C])[C][C]N([C][C]1[C][C]1)C(=Nc2[c][c][c][c][c]2)[O];261.1738:[C]1[C][C][C]2[C]([C][C][C]N2[C]1)[C][N]C(=Nc([c][c])[c])[O];301.1402:[C]1[C][C]1[C]N([C][C][C])C(=Nc2[c][c]c3c([c]2)O[C][C][C]O3)[O];302.1437:[C]1[C][C][N][C][C]1[C][N]C(=Nc2[c][c]c3c([c]2)O[C][C][C]O3)[O];339.2232:[C]1[C][C][C]2[C]([C][C][C]N2[C]1)[C]N([C][C]3[C][C]3)C(=Nc4[c][c][c][c][c]4)[O];341.2373:[C]1[C][C][C]2[C]([C][C][C]N2[C]1)[C]N([C][C]3[C][C]3)C(=Nc4[c][c][c][c][c]4)[O];351.1877:[C]1[C][C][N][C]([C])[C]1[C]N([C][C]2[C][C]2)[C]=Nc3[c][c]c4c([c]3)O[C][C][C]O4;355.1806:[C]1[C][C]1[C]N([C][C][C]([C])[N][C][C])C(=Nc2[c][c]c3c([c]2)O[C][C][C]O3)[O];359.2463:[C]1[C][C][C]2[C]([C][C][C]N2[C]1)[C]N([C])C(=Nc3[c][c][c]c([c]3)O[C][C][C])[O];360.254:[C]([C][C])[C]([C]N([C][C]1[C][C]1)C(=Nc2[c][c]c3c([c]2)O[C][C][C]O3)[O])[C][C];361.2786:[C]1[C][C]N([C][C])[C]([C][C])[C]1[C]N([C][C]2[C][C]2)C(=N[c][c][c]O[C][C][C])[O];389.2704:[C]1[C][C][C]2[C]([C][C][C]N2[C]1)[C]N([C][C]3[C][C]3)C(=N[c][c]c4[c]O[C][C][C]O4)[O] 413.26784198000007 CNP0199931 C24H35N3O3 69.0709:[C5H9]+;71.0859:[C5H9+H]+H+;123.0798:[C8H9O+H]+H+;215.0874:[C12H13N2O2-2H]+;241.1072:[C14H15N2O2-2H]+;241.1468:[C15H18N2O-H]+;261.1738:[C15H22N3O]+H+;301.1402:[C17H22N2O3-H]+;302.1437:[C16H20N3O3]+;339.2232:[C21H29N3O]+;341.2373:[C21H29N3O+H]+H+;351.1877:[C21H27N3O2-2H]+;355.1806:[C20H27N3O3-2H]+;359.2463:[C21H30N3O2+2H]+H+;360.254:[C21H29N2O3+2H]+H+;361.2786:[C21H33N3O2+H]+H+;389.2704:[C22H33N3O3+H]+H+ UHFFFAOYSA VBXISMSFVRBMGZ 423.5356409877308 69.0709_95.9;71.0859_66.6;123.0798_55.9;215.0874_55.9;241.1072_69.3;241.1468_133.2;261.1738_89.2;301.1402_999.0;302.1437_186.5;339.2232_63.9;341.2373_87.9;351.1877_57.3;355.1806_82.6;359.2463_146.5;360.254_82.6;361.2786_159.8;389.2704_226.4 17 71 1518 1518_CNP0199931 0.8407233631331908 0.6840215756721593 InChI=1S/C25H35NO4/c1-14-11-26-12-17-6-4-16-5-7-19-20(23(28)29-3)10-25(21(16)19)22(26)18(14)8-9-24(17,25)13-30-15(2)27/h14,17-20,22H,4-13H2,1-3H3 1306.0;1392.0;1449.0;1392.0;1306.0;1449.0;1392.0;1406.0;1449.0;1349.0;1306.0;1492.0;1392.0;448.0;1449.0;348.0;1349.0;1256.0;808.0;1101.0;1213.0;696.0 2 69.0709:[C]([C])([C])[C][C];71.0859:[C]([C])([C])[C][C];81.0689:[C][C]C([C][C])=[C];83.0856:[C]([C])([C])[C]([C])[C];93.0698:[C][C]C([C])=[C][C][C];95.085:[C][C][C]([C]([C])[C])[C];97.1019:[C][C][C]([C]([C])[C])[C];105.0695:[C]([C]C=1[C][C][C][C]1)[C];107.0858:[C]([C]C=1[C][C][C][C]1)[C];119.0849:[C]([C]C=1[C][C][C][C]1)[C][C];121.1012:[C]([C]C=1[C][C][C][C]1)[C][C];261.1738:[C]1[C]C([C])=C2[C]1[C]([C][C]2[C]3[C][C]([C])[C][N]3)C(=O)O[C];301.1402:[C]1[C][C]=C2[C]1[C]([C]C23[C][C][C][C][C]3[C]OC([C])=O)C(=O)O[C];302.1437:[C]1[C][C]=C2[C]1[C]([C]C23[C][C][C][C][C]3[C]OC([C])=O)C(=O)O[C];339.2232:[C]1[C]C=2[C][C][C]3[C]([C]C4(C23)[C]5[C]6[C][C][C]4[C]1[C]N5[C][C]6[C])C(=O)O[C];341.2373:[C]1[C]C=2[C][C][C]3[C]([C]C4(C23)[C]5[C]6[C][C][C]4[C]1[C]N5[C][C]6[C])C(=O)O[C];351.1877:[C]1[C]C=2[C][C][C]3[C]([C]C4(C23)[C]5[C][C][C]C4([C]OC([C])=O)[C]1[C]N5[C])[C]=O;354.1959:[C]1[C]C=2[C][C][C]3[C]([C]C4(C23)[C]5[C]6[C][C]C4([C][O])[C]1[C]N5[C][C]6)C(=O)O[C];355.1806:[C]1[C]C=2[C][C][C]3[C]([C]C4(C23)[C]5[C][C][C]C4([C]O[C]=O)[C]1[C][N]5)C(=O)O[C];359.2463:[C]1[C]C=2[C][C][C]3[C]([C]C4(C23)[C]5[C]([C][C]C4([C][O])[C]1[C][N]5)[C][C])C(=O)O[C];385.2102:[C]1[C]C=2[C][C][C]3[C]([C]C4(C23)[C]5[C][C][C]C4([C]OC([C])=O)[C]1[C]N5[C])C(=O)O[C];389.2704:[C]([C])[C]1[C]N2[C][C]([C])[C]3[C][C]C1([C]OC([C])=O)[C]([C][C]([C][C][C])C(=O)O[C])[C]32 413.2566086 CNP0202150 C25H35NO4 69.0709:[C5H8]+H+;71.0859:[C5H9+H]+H+;81.0689:[C6H8]+H+;83.0856:[C6H10]+H+;93.0698:[C7H9]+;95.085:[C7H12-H]+;97.1019:[C7H12]+H+;105.0695:[C8H10-H]+;107.0858:[C8H10]+H+;119.0849:[C9H12-H]+;121.1012:[C9H12]+H+;261.1738:[C16H21NO2+H]+H+;301.1402:[C18H22O4-H]+;302.1437:[C18H22O4]+;339.2232:[C22H30NO2-H]+;341.2373:[C22H30NO2]+H+;351.1877:[C22H27NO3-2H]+;354.1959:[C22H29NO3-H]+;355.1806:[C21H26NO4-H]+;359.2463:[C22H30NO3+2H]+H+;385.2102:[C23H31NO4]+;389.2704:[C23H35NO4]+ UHFFFAOYSA MKTDIBSWZNDBPU 409.7605471133536 69.0709_95.9;71.0859_66.6;81.0689_129.2;83.0856_55.9;93.0698_159.8;95.085_173.2;97.1019_109.2;105.0695_101.2;107.0858_98.6;119.0849_105.2;121.1012_133.2;261.1738_89.2;301.1402_999.0;302.1437_186.5;339.2232_63.9;341.2373_87.9;351.1877_57.3;354.1959_62.6;355.1806_82.6;359.2463_146.5;385.2102_59.9;389.2704_226.4 22 71 1518 1518_CNP0202150 0.8540696818387943 0.6804604415366957 InChI=1S/C25H35NO4/c1-16-10-11-20-18(14-26(4)15-23(2,28)17-8-6-5-7-9-17)21(27)29-25(20)19(16)12-13-24(3)22(25)30-24/h5-9,16,18-20,22,28H,10-15H2,1-4H3 1404.0;1324.0;1616.0;1492.0;1392.0;1492.0;1392.0;808.0;1492.0;865.0;448.0;1256.0;2132.0;1528.0;1268.0;696.0;1125.0;1492.0;2132.0;908.0;1056.0;1156.0;1256.0;1056.0;1101.0;796.0;1604.0;696.0 2 69.0709:[C]([C][C])[C][C];71.0859:[C]([C])[C]([C])[C];81.0689:[C]([C][C]([C])[C])[C];83.0856:[C]([C][C]([C])[C])[C];95.085:[C]([C][C]([C])[C][C])[C];97.1019:[C]([C][C]([C])[C][C])[C];105.0695:[c]1[c][c][c]c([c]1)[C][C];109.1004:[C]([C][C]([C])[C][C][C])[C];119.0849:[c]1[c][c][c]c([c]1)[C]([C])[C];123.0798:[c]1[c][c][c]c([c]1)[C]([C])[O];145.1011:[C]([C]N([C])[C][C]([C])[O])[C]=O;157.1027:[C]([C]N([C])[C]C([C])([c])[O])[C]=O;161.1332:[C]1[C][C]([C])[C]2[C][C][C]([C])[C][C]2[C]1;215.0874:[c]1[c][c][c]c([c]1)[C]([C])[C]N([C])[C][C]C(=O)[O];223.1345:[C]1[C][C]([C])[C]2[C][C]C3([C])[C](C2([C]1)O[C]=O)O3;261.1738:[C]1[C][C]([C])[C]2[C][C]C3([C])[C]([C]2[C]1[C]([C][N][C])[C]=O)O3;302.1437:[c]1[c][c][c]c([c]1)C([C])([C]N([C])[C][C]C(=O)O[C][C]2[C]([C])O2)[O];307.2499:[C]1[C][C]([C])[C]2[C][C]C3([C])[C]([C]2[C]1[C][C]N([C])[C]C([C])([c])[O])O3;321.2415:[C]1[C][C]([C])[C]2[C][C]C3([C])[C](C24[C]1[C]([C]N([C])[C][C][C])C(=O)O4)O3;339.2232:[c]1[c][c][c]c([c]1)[C]([C])[C]N([C])[C][C]2[C]3[C][C][C]([C])[C]([C][C])[C]3OC2=O;341.2373:[c]1[c][c][c]c([c]1)[C]([C])[C]N([C])[C][C]2[C]3[C][C][C]([C])[C]([C][C])[C]3OC2=O;351.1877:[c]1[c][c][c]c([c]1)[C]([C])[C]N([C])[C][C]2[C]([C])C3([C][C][C]C4([C])[C]3O4)OC2=O;354.1959:[c]1[c][c][c]c([c]1)[C]([C])[C]N([C])[C][C]2[C]([C])C3([C][C][C]C4([C])[C]3O4)OC2=O;355.1806:[c]1[c][c][c]c([c]1)C([C])([C][N][C][C]2[C]([C])C3([C][C][C]C4([C])[C]3O4)OC2=O)[O];359.2463:[c]1[c][c][c]c([c]1)C([C])([C]N([C])[C][C]2[C]3[C][C][C]([C])[C]([C][C])[C]3OC2=O)[O];360.254:[c]1[c][c][c]c([c]1)C([C])([C]N([C])[C][C][C]([C][C])C2([C][C][C]C3([C])[C]2O3)[O])[O];385.2102:[c]1[c][c][c]c([c]1)C([C])([C]N([C])[C][C]2[C]([C][C])C3([C][C][C]C4([C])[C]3O4)OC2=O)[O];389.2704:[c]([c])c([c])C([C])([C]N([C])[C][C]1[C]2[C][C][C]([C])[C]3[C][C]C4([C])[C](C32OC1=O)O4)[O] 413.2566086 CNP0393545 C25H35NO4 69.0709:[C5H8]+H+;71.0859:[C5H8+2H]+H+;81.0689:[C6H10-H]+;83.0856:[C6H10]+H+;95.085:[C7H12-H]+;97.1019:[C7H12]+H+;105.0695:[C8H7+H]+H+;109.1004:[C8H14-H]+;119.0849:[C9H8+2H]+H+;123.0798:[C8H9O+H]+H+;145.1011:[C7H12NO2+2H]+H+;157.1027:[C8H12NO2+2H]+H+;161.1332:[C12H18-H]+;215.0874:[C13H15NO2-2H]+;223.1345:[C13H18O3]+H+;261.1738:[C16H24NO2-H]+;302.1437:[C17H21NO4-H]+;307.2499:[C19H30NO2+2H]+H+;321.2415:[C19H28NO3+2H]+H+;339.2232:[C22H29NO2]+;341.2373:[C22H29NO2+H]+H+;351.1877:[C22H27NO3-2H]+;354.1959:[C22H27NO3]+H+;355.1806:[C21H26NO4-H]+;359.2463:[C22H31NO3+H]+H+;360.254:[C22H31NO3+2H]+H+;385.2102:[C23H31NO4]+;389.2704:[C23H33NO4+H]+H+ UHFFFAOYSA USZNBPTYRPCLPW 407.6272631299387 69.0709_95.9;71.0859_66.6;81.0689_129.2;83.0856_55.9;95.085_173.2;97.1019_109.2;105.0695_101.2;109.1004_159.8;119.0849_105.2;123.0798_55.9;145.1011_98.6;157.1027_70.6;161.1332_173.2;215.0874_55.9;223.1345_87.9;261.1738_89.2;302.1437_186.5;307.2499_71.9;321.2415_58.6;339.2232_63.9;341.2373_87.9;351.1877_57.3;354.1959_62.6;355.1806_82.6;359.2463_146.5;360.254_82.6;385.2102_59.9;389.2704_226.4 28 71 1518 1518_CNP0393545 0.8346124605454575 0.6635401333740054 InChI=1S/C25H35NO4/c1-16(22(27)17-8-5-4-6-9-17)26(3)14-19-18-12-21-24(2,13-20(18)30-23(19)28)10-7-11-25(21)15-29-25/h4-6,8-9,16,18-22,27H,7,10-15H2,1-3H3 1392.0;1324.0;1592.0;1492.0;1392.0;1504.0;1404.0;1392.0;1504.0;1404.0;865.0;1504.0;796.0;1256.0;1516.0;1256.0;1201.0;1268.0;696.0;1256.0;1125.0;2132.0;1068.0;1056.0;1156.0;1256.0;1056.0;1101.0;796.0;1592.0;696.0 2 69.0709:[C]([C])[C]([C])[C];71.0859:[C]([C])[C]([C])[C];81.0689:[C]([C][C])[C]([C])[C];83.0856:[C]([C][C])[C]([C])[C];93.0698:[C]1[C][C][C][C][C]1[C];95.085:[C]1[C][C][C][C][C]1[C];97.1019:[C]([C][C])[C]([C])[C][C];107.0858:[C]1[C][C][C][C]([C])[C]1[C];109.1004:[C]1[C][C][C][C]([C])[C]1[C];119.0849:[c]1[c][c][c]c([c]1)[C][C][C];121.1012:[C]1[C][C][C][C]([C])C1([C])[C];123.0798:[C]1[C][C]C2([C]O2)[C][C]1[C];131.0852:[C]([C])N([C])[C][C]C(=O)[O];135.1163:[C]1[C][C][C]([C])[C]([C])C1([C])[C];145.1011:[C]([C])([C][O])N([C])[C][C][C]=O;157.1027:[C]1([C])[C]([C][N][C])C(=O)O[C]1[C];215.0874:[c]1[c][c][c]c([c]1)[C][C]([C])N([C])[C][C]C(=O)[O];223.1345:[C]1[C][C]C2([C]O2)[C]3[C][C][C]([C]C13[C])O[C]=O;241.1072:[c]1[c][c][c]c([c]1)[C][C]([C])N([C])[C][C]2[C][C]OC2=O;261.1738:[C]1[C][C][C]([C])[C]2[C][C]3[C]([C][N][C])C(=O)O[C]3[C]C12[C];307.2499:[C]1[C][C]C2([C]O2)[C]3[C][C]([C][C]N([C])[C]([C])[C]([c])[O])[C][C]C13[C];321.2415:[C]1[C][C][C]([C])[C]2[C][C]3[C]([C]N([C])[C]([C])[C][O])C(=O)O[C]3[C]C12[C];339.2232:[c]1[c][c][c]c([c]1)[C][C]([C])N([C])[C][C]2[C]3[C][C]C([C])([C][C])[C][C]3OC2=O;341.2373:[c]1[c][c][c]c([c]1)[C][C]([C])N([C])[C][C]2[C]3[C][C]C([C])([C][C])[C][C]3OC2=O;351.1877:[c]1[c][c][c]c([c]1)[C][C]([C])N([C])[C][C]2[C]3[C][C]([C]([C])[C][C]3OC2=O)[C]4[C]O4;354.1959:[c]1[c][c][c]c([c]1)[C][C]([C])N([C])[C][C]2[C]3[C][C]([C]([C])[C][C]3OC2=O)[C]4[C]O4;355.1806:[c]1[c][c][c]c([c]1)[C]([C]([C])[N][C][C]2[C]3[C][C]([C]([C])[C][C]3OC2=O)[C]4[C]O4)[O];359.2463:[c]1[c][c][c]c([c]1)[C]([C]([C])N([C])[C][C]2[C]3[C][C]C([C])([C][C])[C][C]3OC2=O)[O];360.254:[c]1[c][c][c]c([c]1)[C]([C]([C])N([C])[C][C]2[C][C]([C]C([C])([C][C][C])[C])OC2=O)[O];385.2102:[c]1[c][c][c]c([c]1)[C]([C]([C])N([C])[C][C]2[C]3[C][C](C([C])([C])[C][C]3OC2=O)[C]4[C]O4)[O];389.2704:[c]([c])c([c])[C]([C]([C])N([C])[C][C]1[C]2[C][C]3C([C])([C][C][C]C43[C]O4)[C][C]2OC1=O)[O] 413.2566086 CNP0245789 C25H35NO4 69.0709:[C5H8]+H+;71.0859:[C5H8+2H]+H+;81.0689:[C6H10-H]+;83.0856:[C6H10]+H+;93.0698:[C7H10-H]+;95.085:[C7H10]+H+;97.1019:[C7H12]+H+;107.0858:[C8H12-H]+;109.1004:[C8H12]+H+;119.0849:[C9H8+2H]+H+;121.1012:[C9H14-H]+;123.0798:[C8H12O-H]+;131.0852:[C6H10NO2+2H]+H+;135.1163:[C10H16-H]+;145.1011:[C7H12NO2+2H]+H+;157.1027:[C8H12NO2+2H]+H+;215.0874:[C13H15NO2-2H]+;223.1345:[C13H18O3]+H+;241.1072:[C15H17NO2-2H]+;261.1738:[C16H24NO2-H]+;307.2499:[C19H30NO2+2H]+H+;321.2415:[C19H30NO3]+H+;339.2232:[C22H29NO2]+;341.2373:[C22H29NO2+H]+H+;351.1877:[C22H27NO3-2H]+;354.1959:[C22H27NO3]+H+;355.1806:[C21H26NO4-H]+;359.2463:[C22H31NO3+H]+H+;360.254:[C22H31NO3+2H]+H+;385.2102:[C23H31NO4]+;389.2704:[C23H33NO4+H]+H+ UHFFFAOYSA KFMMSMOZISSCAW 397.4912162906888 69.0709_95.9;71.0859_66.6;81.0689_129.2;83.0856_55.9;93.0698_159.8;95.085_173.2;97.1019_109.2;107.0858_98.6;109.1004_159.8;119.0849_105.2;121.1012_133.2;123.0798_55.9;131.0852_99.9;135.1163_126.5;145.1011_98.6;157.1027_70.6;215.0874_55.9;223.1345_87.9;241.1072_69.3;261.1738_89.2;307.2499_71.9;321.2415_58.6;339.2232_63.9;341.2373_87.9;351.1877_57.3;354.1959_62.6;355.1806_82.6;359.2463_146.5;360.254_82.6;385.2102_59.9;389.2704_226.4 31 71 1518 1518_CNP0245789 0.8355576463905026 0.6358371934793057 InChI=1S/C22H31N6O2/c1-16(29)26-13-7-18(8-14-26)28-12-4-5-19(28)22-24-21(25-30-22)17-6-9-23-20(15-17)27-10-2-3-11-27/h6,9,15,18-19,23H,2-5,7-8,10-14H2,1H3/p+2 915.0;653.0;1015.0;2103.0;653.0;1058.0;1420.0;1220.0;1625.0;1201.0;1058.0;1158.0;1422.0;1220.0;1320.0 2 69.0709:[C][C][C][C][C];71.0859:[C][C][C][C][C];123.0798:[C]1=[C]C(=[C][C][N+]1)c([n+])[n];223.1345:[C]1[C][C]N([C]2[C][C]N([C][C]2)C([C])=O)[C]1[c]o;225.1497:[C]1[C][C]N([C]2[C][C]N([C][C]2)C([C])=O)[C]1[c]o;243.1637:[C]1[C][C]N([C]1)[C]2[C]=C([C]=[C][N+]2)c([n+][c][C][C][C])[n];261.1738:[C]1[C][C]N([C]1)[C]2[C]=C([C]=[C][N+]2)c3[n+]c([C][C][C])on3;301.1402:[C]1=[C]C(=[C][C][N+]1)c2[n+]c([C][N][C]3[C][C]N([C][C]3)C([C])=O)on2;339.2232:[C]1[C][C]N([C]1)[C][C]=C([C]=[C])c2[n+]c([C]3[C][C][C]N3[C]([C][C])[C][C])on2;341.2373:[C]1[C][C]N([C]1)[C][C]=C([C]=[C])c2[n+]c([C]3[C][C][C]N3[C]([C][C])[C][C])on2;355.1806:[C]1[C][C]N([C]1)[C]2[C]=C([C]=[C][N+]2)c3[n+]c([C][N][C]4[C][C]N([C][C]4)[C]=O)on3;359.2463:[C]([C])[C][N][C]1[C]=C([C]=[C][N+]1)c2[n+]c([C]3[C][C][C]N3[C]4[C][C][N][C][C]4)on2;360.254:[C]([C])[C][N][C]1[C]=C([C]=[C][N+]1)c2[n+]c([C]3[C][C][C]N3[C]4[C][C][N][C][C]4)on2;361.2786:[C]1[C][C]N([C]1)[C]([C]=C([C])c2[n+]c([C]3[C][C][C]N3[C]4[C][C][N][C][C]4)on2)[N+];389.2704:[C]1[C][C]N([C]1)[C]([C]=[C]c2[n+]c([C]3[C][C][C]N3[C]4[C][C]N([C][C]4)C([C])=O)on2)[N+] 413.26540213618006 CNP0059290 C22H33N6O2+2 69.0709:[C5H9]+;71.0859:[C5H9+H]+H+;123.0798:[C6H7N3+H]+H+;223.1345:[C12H19N2O2]+;225.1497:[C12H19N2O2+H]+H+;243.1637:[C14H20N4-H]+;261.1738:[C14H20N4O]+H+;301.1402:[C15H20N5O2-H]+;339.2232:[C20H29N4O-2H]+;341.2373:[C20H29N4O]+;355.1806:[C18H25N6O2-2H]+;359.2463:[C19H29N6O+H]+H+;360.254:[C19H29N6O+2H]+H+;361.2786:[C19H30N6O+2H]+H+;389.2704:[C20H32N6O2]+H+ UHFFFAOYSA XDGNFMOBTHWFEP 380.8958745476367 69.0709_95.9;71.0859_66.6;123.0798_55.9;223.1345_87.9;225.1497_55.9;243.1637_82.6;261.1738_89.2;301.1402_999.0;339.2232_63.9;341.2373_87.9;355.1806_82.6;359.2463_146.5;360.254_82.6;361.2786_159.8;389.2704_226.4 15 71 1518 1518_CNP0059290 0.7993955437723832 0.6264198353997029 InChI=1S/C24H35N3O3/c28-23(29)17-20-10-12-27(24(30)19-5-4-6-19)18-21(20)9-11-25-13-15-26(16-14-25)22-7-2-1-3-8-22/h1-3,7-8,19-21H,4-6,9-18H2,(H,28,29) 958.0;1148.0;1324.0;1058.0;1101.0;1201.0;1170.0;865.0;1001.0;696.0;1201.0;1256.0;753.0;1506.0;1784.0;2067.0;2167.0;958.0;1158.0;958.0 2 69.0709:[C]1[C][C][C]1[C];131.0852:[C]([C][C][C]C(=O)[O])[N][C];157.1027:[C]1[C][C]([C]C(=O)[O])[C]([C])[C][N]1;211.0964:[C]([C][C]1[C]N([C][C][C]1[C]C(=O)[O])[C]=O)[N];223.1345:[C]([C][C]([C])[C]([C])[C]C(=O)[O])N1[C][C][N][C][C]1;225.1497:[C]([C][C]([C])[C]([C])[C]C(=O)[O])N1[C][C][N][C][C]1;239.1257:[C]([C][C]1[C]N([C][C][C]1[C]C(=O)[O])[C]=O)[N][C][C];241.1468:[C]([C][C]1[C]N([C][C][C]1[C]C(=O)[O])[C]=O)[N][C][C];243.1637:[c]1[c][c][c]c([c]1)N2[C][C]N([C][C][C][C][N][C])[C][C]2;261.1738:[c]1[c][c][c]c([c]1)N2[C][C]N([C][C][C][C][N][C]=O)[C][C]2;307.2499:[C]1[C][C][C]1C(N2[C][C][C]([C][C]=O)[C]([C][C]N([C][C])[C][C])[C]2)=O;321.2415:[C]1[C][C][C]1C(N2[C][C][C]([C][C]=O)[C]([C][C]N3[C][C][N][C][C]3)[C]2)=O;339.2232:[c]1[c][c][c]c([c]1)N2[C][C]N([C][C][C]([C][N]C([C]3[C][C][C]3)=O)[C][C])[C][C]2;341.2373:[c]1[c][c][c]c([c]1)N2[C][C]N([C][C][C][C]N([C][C])C([C]3[C][C][C]3)=O)[C][C]2;351.1877:[c]1[c][c][c]c([c]1)N2[C][C]N([C][C][C]3[C]N([C][C][C]3[C][C]=O)C([C])=O)[C][C]2;355.1806:[c]1[c][c][c]c([c]1)[N][C][C][N][C][C][C]2[C]N([C][C][C]2[C]C(=O)[O])C([C][C])=O;359.2463:[C]1[C][C][C]1C(N2[C][C][C]([C][C]=O)[C]([C][C]N3[C][C]N([C][C]3)[c][c][c])[C]2)=O;360.254:[C]1[C][C][C]1C(N2[C][C][C]([C][C][O])[C]([C][C]N3[C][C]N([C][C]3)[c][c][c])[C]2)=O;361.2786:[C]1[C][C][C]1C(N2[C][C][C]([C][C][O])[C]([C][C]N3[C][C]N([C][C]3)[c][c][c])[C]2)=O;389.2704:[C]1[C][C][C]1C(N2[C][C][C]([C]C(=O)[O])[C]([C][C]N3[C][C]N([C][C]3)c([c][c])[c])[C]2)=O 413.26784198000007 CNP0050611 C24H35N3O3 69.0709:[C5H7+H]+H+;131.0852:[C6H10NO2+2H]+H+;157.1027:[C8H13NO2+H]+H+;211.0964:[C10H15N2O3]+;223.1345:[C12H21N2O2-2H]+;225.1497:[C12H21N2O2]+;239.1257:[C12H19N2O3]+;241.1468:[C12H19N2O3+H]+H+;243.1637:[C15H22N3-H]+;261.1738:[C15H20N3O+2H]+H+;307.2499:[C18H28N2O2+2H]+H+;321.2415:[C18H28N3O2+2H]+H+;339.2232:[C21H29N3O]+;341.2373:[C21H31N3O]+;351.1877:[C21H27N3O2-2H]+;355.1806:[C20H27N3O3-2H]+;359.2463:[C21H30N3O2+2H]+H+;360.254:[C21H32N3O2+H]+H+;361.2786:[C21H32N3O2+2H]+H+;389.2704:[C22H33N3O3+H]+H+ UHFFFAOYSA IQRXDUFMYADOEV 375.2544416801595 69.0709_95.9;131.0852_99.9;157.1027_70.6;211.0964_59.9;223.1345_87.9;225.1497_55.9;239.1257_199.8;241.1468_133.2;243.1637_82.6;261.1738_89.2;307.2499_71.9;321.2415_58.6;339.2232_63.9;341.2373_87.9;351.1877_57.3;355.1806_82.6;359.2463_146.5;360.254_82.6;361.2786_159.8;389.2704_226.4 20 71 1518 1518_CNP0050611 0.8003417421066695 0.5980921894445843 InChI=1S/C25H35NO4/c1-14(27)10-20-23(4)7-5-8-24(13-26-20)18(23)12-21(30-16(3)28)25-9-6-17(11-19(24)25)15(2)22(25)29/h13,17-22,29H,2,5-12H2,1,3-4H3 1392.0;796.0;1492.0;1392.0;1392.0;1439.0;1492.0;1392.0;1392.0;708.0;1056.0;696.0;1256.0;1308.0;1392.0;1256.0;796.0;1144.0;796.0;1509.0;696.0;1349.0;696.0 2 69.0709:[C]([C])[C]([C])[C];71.0859:[C]([C][C])[C][C];81.0689:[C][C][C]([C])[C]=[C];83.0856:[C]([C])[C]([C])[C][C];93.0698:[C][C][C]([C][C])[C]=[C];95.085:[C][C][C]([C][C])[C]=[C];97.1019:[C]([C][C])[C]([C])[C][C];119.0849:[C]1[C][C]2[C][C][C]1[C]C2=[C];121.1012:[C]1[C][C]2[C][C][C]1[C]C2=[C];123.0798:[C]1[C][C]2[C][C][C]1[C]([C]2)[O];129.0533:C([C])(=O)O[C][C]([C])[C][O];223.1345:[C]1[C][C]2[C][C]C1([C]([C])OC([C])=O)[C](C2=[C])[O];225.1497:[C]([C])C([C])([C][C][C]OC([C])=O)[C][C]C([C])=O;261.1738:[C]1[C][C][C]2[C]=N[C]([C][C][C])C1([C])[C]2[C][C]OC([C])=O;339.2232:[C]1[C][C]C23[C]=N[C]([C][C]=O)C1([C])[C]3[C][C]C45[C][C][C]([C][C]24)C(=[C])[C]5[O];341.2373:[C]1[C][C]C2([C]=N[C]([C]C([C])=O)C1([C])[C]2[C])[C]3[C][C]4[C][C][C]3[C](C4=[C])[O];351.1877:[C]1[C][C]2[C][C]3[C]4[C]=N[C]([C]C([C])=O)[C]([C])[C]4[C][C](C13[C]C2=[C])OC([C])=O;354.1959:[C]1[C][C]C23[C]=N[C]([C])C1([C])[C]3[C][C](C45[C][C][C]([C][C]24)C(=[C])[C]5[O])O[C]=O;355.1806:[C]1[C][C]2[C][C]3[C]4[C]=N[C]([C][C]=O)[C]([C])[C]4[C][C](C13[C](C2=[C])[O])OC([C])=O;359.2463:[C]1[C][C]C23[C]=N[C]([C]C([C])=O)C1([C])[C]3[C][C]([C]4[C][C][C][C][C]24)OC([C])=O;360.254:[C]1[C][C][C]2[C]([C][C](C34[C][C][C]([C][C]23)C(=[C])[C]4[O])OC([C])=O)C1([C])[C]([C])[N];385.2102:[C]1[C][C]2[C][C]3[C]4[C]=N[C]([C]C([C])=O)C([C])([C])[C]4[C][C](C13[C](C2=[C])[O])OC([C])=O;389.2704:[C]1[C][C]C23[C]=N[C]([C]C([C])=O)C1([C])[C]3[C][C](C4([C][C][C][C][C]24)[C][O])OC([C])=O 413.2566086 CNP0425245 C25H35NO4 69.0709:[C5H8]+H+;71.0859:[C5H9+H]+H+;81.0689:[C6H9]+;83.0856:[C6H10]+H+;93.0698:[C7H10-H]+;95.085:[C7H10]+H+;97.1019:[C7H12]+H+;119.0849:[C9H10]+H+;121.1012:[C9H10+2H]+H+;123.0798:[C8H10O]+H+;129.0533:[C6H8O3]+H+;223.1345:[C13H18O3]+H+;225.1497:[C13H20O3]+H+;261.1738:[C16H23NO2]+;339.2232:[C22H29NO2]+;341.2373:[C22H31NO2]+;351.1877:[C22H27NO3-2H]+;354.1959:[C22H29NO3-H]+;355.1806:[C21H26NO4-H]+;359.2463:[C22H31NO3+H]+H+;360.254:[C22H31NO3+2H]+H+;385.2102:[C23H31NO4]+;389.2704:[C23H33NO4+H]+H+ UHFFFAOYSA MPYOUOJZDJHSMU 358.28487212587095 69.0709_95.9;71.0859_66.6;81.0689_129.2;83.0856_55.9;93.0698_159.8;95.085_173.2;97.1019_109.2;119.0849_105.2;121.1012_133.2;123.0798_55.9;129.0533_75.9;223.1345_87.9;225.1497_55.9;261.1738_89.2;339.2232_63.9;341.2373_87.9;351.1877_57.3;354.1959_62.6;355.1806_82.6;359.2463_146.5;360.254_82.6;385.2102_59.9;389.2704_226.4 23 71 1518 1518_CNP0425245 0.8021148962907324 0.5906781764801837 InChI=1S/C24H35N3O3/c1-24(2,3)12-21(28)26-13-16-11-18(15-26)20-10-9-19(23(30)27(20)14-16)25-22(29)17-7-5-4-6-8-17/h9-10,16-18H,4-8,11-15H2,1-3H3,(H,25,29) 796.0;348.0;1324.0;1248.0;348.0;973.0;1073.0;1044.0;1144.0;1256.0;1244.0;448.0;1263.0;1363.0;753.0;1449.0;1349.0 2 69.0709:[C]([C][C][C])[C];71.0859:C([C])([C])([C])[C];81.0689:[C][C]C([C])([C])[C];83.0856:[C]1[C][C][C][C][C]1;93.0698:[C]1[C][C][C][C]([C]1)[C];95.085:[C]1[C][C][C][C]([C]1)[C];215.0874:[c]1[c][c]c(n2[C][C]3[C][C]([C]N([C]3)[C]=O)c12)=O;223.1345:[C]([C])([C]N([C])C([C]C([C])([C])[C])=O)[C]nc=O;225.1497:[C]([C])([C]N([C])C([C]C([C])([C])[C])=O)[C]nc=O;301.1402:[C]([C])[C]C(=Nc1[c][c]c2[C]3[C][C]([C]N([C]3)[C]=O)[C]n2c1=O)[O];302.1437:[C]([C])[C]C(=Nc1[c][c]c2[C]3[C][C]([C]N([C]3)[C]=O)[C]n2c1=O)[O];351.1877:[C]([C])[C][C]=Nc1[c][c]c2[C]3[C][C]([C]N([C]3)C([C]C([C])([C])[C])=O)[C]n2c1=O;354.1959:[C]([C])[C]C(=Nc1[c][c]c2[C]3[C][C]([C]N([C]3)C([C][C]([C])[C])=O)[C]n2c1=O)[O];355.1806:[C]1[C][C][C][C]([C]1)C(=Nc2[c][c]c3[C]4[C][C]([C]N([C]4)C([C])=O)[C]n3c2=O)[O];359.2463:[C]1[C][C][C][C]([C]1)C(=Nc([c][c][c][C]([C])[C][N]C([C]C([C])([C])[C])=O)c=O)[O];360.254:[C]1[C][C][C][C]([C]1)C(=Nc([c][c][c][C]([C])[C][N]C([C]C([C])([C])[C])=O)c=O)[O];389.2704:[C]1[C][C][C][C]([C]1)C(=N[c]c(n2[C][C]3[C][C]([C]N([C]3)C([C]C([C])([C])[C])=O)[c]2)=O)[O] 413.26784198 CNP0278513 C24H35N3O3 69.0709:[C5H10-H]+;71.0859:[C5H11]+;81.0689:[C6H11-2H]+;83.0856:[C6H11]+;93.0698:[C7H9]+;95.085:[C7H9+H]+H+;215.0874:[C12H12N2O2-H]+;223.1345:[C12H20N2O2-H]+;225.1497:[C12H20N2O2]+H+;301.1402:[C16H18N3O3]+H+;302.1437:[C16H18N3O3+H]+H+;351.1877:[C21H27N3O2-2H]+;354.1959:[C20H26N3O3-2H]+;355.1806:[C20H26N3O3-H]+;359.2463:[C21H30N2O3]+H+;360.254:[C21H30N2O3+H]+H+;389.2704:[C22H33N3O3+H]+H+ UHFFFAOYSA TXBZUJVZDHXWHM 353.8435355998805 69.0709_95.9;71.0859_66.6;81.0689_129.2;83.0856_55.9;93.0698_159.8;95.085_173.2;215.0874_55.9;223.1345_87.9;225.1497_55.9;301.1402_999.0;302.1437_186.5;351.1877_57.3;354.1959_62.6;355.1806_82.6;359.2463_146.5;360.254_82.6;389.2704_226.4 17 71 1518 1518_CNP0278513 0.7828109039612192 0.5800542242496595 InChI=1S/C25H35NO4/c1-9-18(4)22(27)19(5)15-17(3)12-10-11-16(2)13-14-21-20(6)23(28)24(29-7)25(26-21)30-8/h9-10,12-13,15,19H,11,14H2,1-8H3,(H,26,28) 696.0;896.0;696.0;896.0;796.0;696.0;896.0;1160.0;796.0;696.0;796.0;696.0;696.0;1225.0;1773.0;796.0;696.0;1673.0;796.0;1291.0;796.0;1291.0;1172.0;1574.0;1774.0;1673.0;1573.0;1672.0;1584.0;1224.0;920.0;1172.0;972.0;1324.0;612.0 2 69.0709:[C][C]=C([C])[C];71.0859:[C][C]=C([C])[C];81.0689:[C]([C]=[C])C([C])=[C];83.0856:[C]([C]=[C])C([C])=[C];93.0698:[C](=[C])C([C])=[C][C][C];95.085:[C](=[C])C([C])=[C][C][C];97.1019:[C](=[C])C([C])=[C][C][C];105.0695:[C]([C]=[C][C][C])C([C])=[C];107.0858:[C][C]=[C]C([C])=[C][C][C];109.1004:[C][C]=[C]C([C])=[C][C][C];119.0849:[C]([C]=[C]C([C])=[C])C([C])=[C];121.1012:[C]([C]=[C]C([C])=[C])C([C])=[C];123.0798:[C](=[C])C([C])=[C][C]([C])[C]=O;129.0533:c([c][O])(c([n])O[C])O[C];131.0852:[C]([C]=[C])C([C])=[C][C][c][c][C];133.1007:[C]([C]=[C]C([C])=[C])C([C])=[C][C];135.1163:[C]([C]=[C]C([C])=[C])C([C])=[C][C];145.1011:[C]([C]=[C]C([C])=[C])C([C])=[C][C][c];147.117:[C]([C]=[C]C([C])=[C][C][C])C([C])=[C];159.1178:[C]([C])=C([C])[C][C]([C])[C]=C([C])[C]=[C];161.1332:[C]([C]=[C]C([C])=[C][C][C])C([C])=[C][C];173.1331:[C]([C])=C([C])[C][C]([C])[C]=C([C])[C]=[C][C];215.0874:[C]([C])C([C])=[C][C]c1c([C])c([c]c(n1)O[C])[O];223.1345:[C]([C]=C([C])[C])[c]c([C])c(c([c]O[C])O[C])[O];225.1497:[C]([C]=C([C])[C])[c]c([C])c(c([c]O[C])O[C])[O];241.1468:[C]([C]=[C]C([C])=[C][C]([C])C(C([C])=[C])=O)C([C])=[C][C][c];243.1637:[C]([C]=[C]C([C])=[C][C]([C])C(C([C])=[C])=O)C([C])=[C][C][c];261.1738:[C]([C]=[C]C([C])=[C])C([C])=[C][C]c(c([C])[c][O])n[c]O[C];339.2232:[C]([C])=C([C])C([C]([C])[C]=C([C])[C]=[C][C]C([C])=[C][C]c(c([C])[c][O])n[c])=O;341.2373:[C]([C])=C([C])C([C]([C])[C]=C([C])[C]=[C][C]C([C])=[C][C]c([c][C])n[c]O[C])=O;347.1741:[C]([C])=C([C])C([C]([C])[C]=C([C])[C]=[C][C]C([C])=[C][C]c1c([C])c([c][c]n1)[O])=O;351.1877:[C]([C]=[C]C([C])=[C][C]([C])C([C][C])=O)C([C])=[C][C]c1c([C])c([c]c(n1)O[C])[O];354.1959:[C]([C]=[C]C([C])=[C][C]([C])C([C][C])=O)C([C])=[C][C]c1c([C])c([c]c(n1)O[C])[O];359.2463:[C]([C])=C([C])C([C]([C])[C]=C([C])[C]=[C][C]C([C])=[C][C][c]nc([c]O[C])O[C])=O;385.2102:[C]([C]=[C]C([C])=[C][C]([C])C([C][C])=O)C([C])=[C][C]c1c([C])c(c(c(n1)O[C])O[C])[O] 413.2566086 CNP0432472 C25H35NO4 69.0709:[C5H8]+H+;71.0859:[C5H8+2H]+H+;81.0689:[C6H8]+H+;83.0856:[C6H8+2H]+H+;93.0698:[C7H10-H]+;95.085:[C7H10]+H+;97.1019:[C7H10+2H]+H+;105.0695:[C8H11-2H]+;107.0858:[C8H12-H]+;109.1004:[C8H12]+H+;119.0849:[C9H12-H]+;121.1012:[C9H12]+H+;123.0798:[C8H10O]+H+;129.0533:[C5H7NO3]+;131.0852:[C10H13-2H]+;133.1007:[C10H14-H]+;135.1163:[C10H14]+H+;145.1011:[C11H14-H]+;147.117:[C11H16-H]+;159.1178:[C12H17-2H]+;161.1332:[C12H18-H]+;173.1331:[C13H19-2H]+;215.0874:[C13H15NO2-2H]+;223.1345:[C13H18O3]+H+;225.1497:[C13H18O3+2H]+H+;241.1468:[C17H22O-H]+;243.1637:[C17H22O]+H+;261.1738:[C16H21NO2+H]+H+;339.2232:[C22H28NO2]+H+;341.2373:[C22H31NO2]+;347.1741:[C23H27NO2-2H]+;351.1877:[C22H27NO3-2H]+;354.1959:[C22H27NO3]+H+;359.2463:[C22H31NO3+H]+H+;385.2102:[C23H31NO4]+ UHFFFAOYSA OSVHOYYZVAEGDX 347.47929705344586 69.0709_95.9;71.0859_66.6;81.0689_129.2;83.0856_55.9;93.0698_159.8;95.085_173.2;97.1019_109.2;105.0695_101.2;107.0858_98.6;109.1004_159.8;119.0849_105.2;121.1012_133.2;123.0798_55.9;129.0533_75.9;131.0852_99.9;133.1007_75.9;135.1163_126.5;145.1011_98.6;147.117_130.5;159.1178_159.8;161.1332_173.2;173.1331_61.3;215.0874_55.9;223.1345_87.9;225.1497_55.9;241.1468_133.2;243.1637_82.6;261.1738_89.2;339.2232_63.9;341.2373_87.9;347.1741_89.2;351.1877_57.3;354.1959_62.6;359.2463_146.5;385.2102_59.9 35 71 1518 1518_CNP0432472 0.790309714848843 0.5750357167615563 InChI=1S/C22H32N6O2/c23-21(29)16-5-8-26(9-6-16)22(30)19-13-27-10-7-17(19)11-18(27)12-28-14-20(24-25-28)15-3-1-2-4-15/h3,14,16-19H,1-2,4-13H2,(H2,23,29)/p+1 448.0;1058.0;1813.0;1201.0;1325.0;1201.0;796.0;1226.0;665.0;1964.0;1570.0;1470.0;1370.0;1201.0;1201.0;1256.0;1309.0;1201.0;348.0;1549.0;1449.0;1714.0;1406.0;1306.0 2 69.0709:[C]1[C][C]=[C][C]1;71.0859:[C][C][C][C][C];81.0689:[C]1[C][C]=C([C]1)[c];93.0698:[C]1[C][C]=C([C]1)[c][c];123.0798:[C]([C])C(=[C])c1[c]nnn1;131.0852:[C]([C][C]C(=[N+])[O])[N][C]=O;145.1011:[C]([C][C]([C])C(=[N+])[O])[N][C]=O;157.1027:[C]1[C][C]([C][C]N1[C]=O)C(=[N+])[O];223.1345:[C]1[C][C]([C][C]N1C([C]([C])[C][C][C])=O)C(=[N+])[O];225.1497:[C]1[C][C]([C][C]N1C([C]([C])[C][C][C])=O)C(=[N+])[O];241.1072:[C]1[C][C]2[C][C]([C]n3[c]c([C]=[C])nn3)N1[C][C]2[C]=O;241.1468:[C]1[C][C]=C([C]1)c2[c]n([C][C]3[C][C]([C])[C][C][N]3)nn2;243.1637:[C]1[C][C]=C([C]1)c2[c]n([C][C]3[C][C][C][C]N3[C])nn2;261.1738:[C]1[C][C]([C][C]N1C([C]2[C]N3[C][C][C]2[C][C]3[C])=O)[C]=[N+];307.2499:[C]1[C][C]([C][C]N1[C][C]2[C]N3[C][C][C]2[C][C]3[C]n([c])[n])C(=[N+])[O];321.2415:[C]1[C][C]([C][C]N1C([C]2[C]N3[C][C][C]2[C][C]3[C]n[c][c])=O)C(=[N+])[O];339.2232:[C]1[C][C]=C([C]1)[c][c]n[C][C]2[C][C]3[C][C]N2[C][C]3C(N4[C][C][C][C][C]4)=O;341.2373:[C]1[C][C]=C([C]1)[c][c]n[C][C]2[C][C]3[C][C]N2[C][C]3C(N4[C][C][C][C][C]4)=O;351.1877:[C]1[C][C]([C][C]N1C([C]2[C]N3[C][C][C]2[C][C]3[C]n4[c]c([C]=[C])nn4)=O)[C]=[N+];354.1959:[C]1[C][C]([C][C]N1C([C]2[C]N3[C][C][C]2[C][C]3[C]n4[c]c([C]=[C])nn4)=O)[C][O];355.1806:[C]([C])=[C]c1[c]n([C][C]2[C][C]3[C][C]N2[C][C]3C([N][C][C][C]C(=[N+])[O])=O)nn1;359.2463:[C]([C])=C([C][C])c1[c]n([C][C][C][C][C]C(N2[C][C][C]([C][C]2)C(=[N+])[O])=O)nn1;360.254:[C]1[C][C]([C][C]N1C([C]2[C]N3[C][C][C]2[C][C]3[C]n[c]c([C]=[C])[n])=O)C(=[N+])[O];389.2704:[C]([C])[C][C]c1[c]n([C][C]2[C][C]([C][C][N]2)[C]C(N3[C][C][C]([C][C]3)C(=[N+])[O])=O)nn1 413.26595071609006 CNP0210923 C22H33N6O2+ 69.0709:[C5H7+H]+H+;71.0859:[C5H9+H]+H+;81.0689:[C6H7+H]+H+;93.0698:[C7H8]+H+;123.0798:[C6H6N3+2H]+H+;131.0852:[C5H8N2O2+2H]+H+;145.1011:[C6H10N2O2+2H]+H+;157.1027:[C7H12N2O2]+H+;223.1345:[C12H20N2O2-H]+;225.1497:[C12H20N2O2]+H+;241.1072:[C13H15N4O-2H]+;241.1468:[C14H19N4-2H]+;243.1637:[C14H20N4-H]+;261.1738:[C15H23N3O]+;307.2499:[C16H26N5O+2H]+H+;321.2415:[C17H26N4O2+2H]+H+;339.2232:[C21H30N3O-H]+;341.2373:[C21H30N3O]+H+;351.1877:[C19H25N6O-2H]+;354.1959:[C19H24N5O2]+;355.1806:[C18H25N6O2-2H]+;359.2463:[C19H27N5O2+H]+H+;360.254:[C19H27N5O2+2H]+H+;389.2704:[C20H30N6O2+2H]+H+ UHFFFAOYSA ZZEORJONCYAAAH 344.47297905536675 69.0709_95.9;71.0859_66.6;81.0689_129.2;93.0698_159.8;123.0798_55.9;131.0852_99.9;145.1011_98.6;157.1027_70.6;223.1345_87.9;225.1497_55.9;241.1072_69.3;241.1468_133.2;243.1637_82.6;261.1738_89.2;307.2499_71.9;321.2415_58.6;339.2232_63.9;341.2373_87.9;351.1877_57.3;354.1959_62.6;355.1806_82.6;359.2463_146.5;360.254_82.6;389.2704_226.4 24 71 1518 1518_CNP0210923 0.7746743981251535 0.5740442139962334 InChI=1S/C25H35NO4/c1-15(26-30-17(3)28)21-8-9-22-20-7-6-18-14-19(29-16(2)27)10-12-24(18,4)23(20)11-13-25(21,22)5/h6,8,19-20,22-23H,7,9-14H2,1-5H3 1392.0;1392.0;1144.0;1392.0;1044.0;1144.0;1392.0;1244.0;1044.0;1144.0;1256.0;1056.0;1056.0;1244.0;1044.0;1144.0;1244.0;1044.0;1256.0;1056.0;1256.0;1256.0;960.0;570.0;613.0;808.0;1256.0;1520.0;696.0 2 69.0709:[C]([C])[C]([C])[C];81.0689:[C]1[C]=[C][C]([C])[C]1;83.0856:[C][C][C][C]([C])[C];93.0698:[C]1[C]=[C]C([C])([C])[C]1;95.085:[C]1[C]=[C]C([C])([C])[C]1;97.1019:[C]([C])[C]([C])[C][C][C];105.0695:[C]1[C]=[C]C([C])([C][C])[C]1;107.0858:[C]1[C]=[C]C([C])([C][C])[C]1;109.1004:[C]1[C]=[C]C([C])([C][C])[C]1;119.0849:[C][C]=C1[C][C][C][C][C]1[C];121.1012:[C][C]=C1[C][C][C][C][C]1[C];123.0798:[C]1[C][C]([C]C(=[C])[C]1[C])[O];131.0852:[C]1[C]=[C]C2([C])[C][C][C][C][C]12;133.1007:[C]1[C]=[C]C2([C])[C][C][C][C][C]12;135.1163:[C]1[C]=[C]C2([C])[C][C][C][C][C]12;145.1011:[C]1[C]=[C]C2([C])[C][C][C][C]([C])[C]12;147.117:[C]1[C]=[C]C2([C])[C][C][C][C]([C])[C]12;159.1178:[C]1[C]=C2[C][C][C][C]C2([C])[C]([C])[C]1;161.1332:[C]1[C]=C2[C][C][C][C]C2([C])[C]([C])[C]1;173.1331:[C]1[C]=C2[C][C][C][C]C2([C])[C]([C][C])[C]1;243.1637:[C]1[C]=C2[C][C]([C][C]C2([C])[C]3[C][C][C]([C])[C]([C])[C]13)[O];261.1738:[C]([C])[C]1[C]2[C][C]=C(C([C])=NOC([C])=O)C2([C])[C][C][C]1;339.2232:[C]1[C]=C2[C][C]([C][C]C2([C])[C]3[C][C]C4([C])C(=[C][C][C]4[C]13)[C]=[N])OC([C])=O;341.2373:[C]1[C]=C2[C][C]([C][C]C2([C])[C]3[C][C]C4([C])C(=[C][C][C]4[C]13)[C][C])OC([C])=O;354.1959:[C]1[C]=C2[C][C]([C][C]C2([C])[C]3[C][C]C4([C])C(=[C][C][C]4[C]13)[C]=NOC([C])=O)[O];359.2463:[C]1[C]=C(C([C])=NOC([C])=O)C2([C])[C][C][C]([C][C]12)C3([C])[C][C][C]([C]C3=[C])[O];360.254:[C]1[C]=C(C([C])=NOC([C])=O)C2([C])[C][C][C]([C]([C])[C]12)C3([C])[C][C][C]([C][C]3)[O];385.2102:[C]1[C]=C([C][C]OC([C])=O)[C]([C])[C]2[C][C]C3([C])C(=[C][C][C]3[C]12)C([C])=NOC([C])=O;389.2704:[C]([C][C]([C])OC([C])=O)[C]([C])[C]1[C][C]C([C])(C(=[C])C([C])=NOC([C])=O)[C]([C])[C]1[C] 413.2566086 CNP0341554 C25H35NO4 69.0709:[C5H8]+H+;81.0689:[C6H7+H]+H+;83.0856:[C6H10]+H+;93.0698:[C7H9]+;95.085:[C7H9+H]+H+;97.1019:[C7H12]+H+;105.0695:[C8H11-2H]+;107.0858:[C8H11]+;109.1004:[C8H11+H]+H+;119.0849:[C9H13-2H]+;121.1012:[C9H13]+;123.0798:[C8H11O]+;131.0852:[C10H13-2H]+;133.1007:[C10H13]+;135.1163:[C10H13+H]+H+;145.1011:[C11H15-2H]+;147.117:[C11H15]+;159.1178:[C12H17-2H]+;161.1332:[C12H17]+;173.1331:[C13H19-2H]+;243.1637:[C17H25O-2H]+;261.1738:[C16H22NO2]+H+;339.2232:[C22H29NO2]+;341.2373:[C23H32O2]+H+;354.1959:[C22H29NO3-H]+;359.2463:[C22H30NO3+2H]+H+;360.254:[C22H31NO3+2H]+H+;385.2102:[C23H31NO4]+;389.2704:[C23H34NO4]+H+ UHFFFAOYSA IYRSSYWRXNNHCW 343.879023060362 69.0709_95.9;81.0689_129.2;83.0856_55.9;93.0698_159.8;95.085_173.2;97.1019_109.2;105.0695_101.2;107.0858_98.6;109.1004_159.8;119.0849_105.2;121.1012_133.2;123.0798_55.9;131.0852_99.9;133.1007_75.9;135.1163_126.5;145.1011_98.6;147.117_130.5;159.1178_159.8;161.1332_173.2;173.1331_61.3;243.1637_82.6;261.1738_89.2;339.2232_63.9;341.2373_87.9;354.1959_62.6;359.2463_146.5;360.254_82.6;385.2102_59.9;389.2704_226.4 29 71 1518 1518_CNP0341554 0.8020344539489477 0.5729401569443014 InChI=1S/C25H35NO4/c1-14(27)10-20-23(4)7-5-8-24(13-26-20)18(23)12-21(29)25-9-6-17(11-19(24)25)15(2)22(25)30-16(3)28/h13,17-22,29H,2,5-12H2,1,3-4H3 1392.0;796.0;1492.0;1392.0;1392.0;1392.0;1492.0;1392.0;1392.0;708.0;1056.0;696.0;1156.0;1449.0;1392.0;1256.0;796.0;1144.0;1160.0;1509.0;696.0;696.0 2 69.0709:[C]([C])[C]([C])[C];71.0859:[C]([C][C])[C][C];81.0689:[C][C][C]([C])[C]=[C];83.0856:[C]([C])[C]([C])[C][C];93.0698:[C][C][C]([C][C])[C]=[C];95.085:[C][C][C]([C][C])[C]=[C];97.1019:[C]([C][C])[C]([C])[C][C];119.0849:[C]1[C][C]2[C][C][C]1[C]C2=[C];121.1012:[C]1[C][C]2[C][C][C]1[C]C2=[C];123.0798:C([C])([C][C]C([C])([C])[C])=O;129.0533:C([C])(=O)O[C][C]([C])[C][O];223.1345:[C]1[C][C]2[C][C]C1([C]([C])[O])[C](C2=[C])OC([C])=O;261.1738:[C]([C])C12[C]=N[C]([C]C([C])=O)C([C])([C])[C]2[C][C]([C][C]1)[O];339.2232:[C]1[C][C]C23[C]=N[C]([C][C]=O)C1([C])[C]3[C][C](C45[C][C][C]([C][C]24)C(=[C])[C]5)[O];341.2373:[C]1[C][C]C23[C]=N[C]([C]C([C])=O)C1([C])[C]3[C][C]([C]4[C][C][C]([C][C]24)[C]=[C])[O];351.1877:[C]1[C][C]2[C][C]3[C]4[C]=N[C]([C]C([C])=O)[C]([C])[C]4[C][C]C13[C](C2=[C])OC([C])=O;354.1959:[C]1[C][C]C23[C]=N[C]([C])C1([C])[C]3[C][C](C45[C][C][C]([C][C]24)C(=[C])[C]5O[C]=O)[O];355.1806:[C]1[C][C]2[C][C]3[C]4[C]=N[C]([C][C]=O)[C]([C])[C]4[C][C](C13[C](C2=[C])OC([C])=O)[O];359.2463:[C]1[C][C]C23[C]=N[C]([C])C1([C])[C]3[C][C](C45[C][C][C]([C][C]24)[C][C]5OC([C])=O)[O];360.254:[C]1[C][C][C]2[C]([C][C](C34[C][C][C]([C][C]23)C(=[C])[C]4OC([C])=O)[O])C1([C])[C]([C])[N];385.2102:[C]1[C][C]2[C][C]3[C]4[C]=N[C]([C]C([C])=O)C([C])([C])[C]4[C][C](C13[C](C2=[C])OC([C])=O)[O];389.2704:[C]1[C][C]C23[C]=N[C]([C]C([C])=O)C1([C])[C]3[C][C](C4([C][C][C][C][C]24)[C]OC([C])=O)[O] 413.2566086 CNP0424514 C25H35NO4 69.0709:[C5H8]+H+;71.0859:[C5H9+H]+H+;81.0689:[C6H9]+;83.0856:[C6H10]+H+;93.0698:[C7H10-H]+;95.085:[C7H10]+H+;97.1019:[C7H12]+H+;119.0849:[C9H11]+;121.1012:[C9H11+H]+H+;123.0798:[C8H12O-H]+;129.0533:[C6H8O3]+H+;223.1345:[C13H18O3]+H+;261.1738:[C16H22NO2]+H+;339.2232:[C22H29NO2]+;341.2373:[C22H31NO2]+;351.1877:[C22H27NO3-2H]+;354.1959:[C22H29NO3-H]+;355.1806:[C21H26NO4-H]+;359.2463:[C22H30NO3+2H]+H+;360.254:[C22H31NO3+2H]+H+;385.2102:[C23H31NO4]+;389.2704:[C23H33NO4+H]+H+ UHFFFAOYSA HBYCKZGWOOBEHA 343.21764184413433 69.0709_95.9;71.0859_66.6;81.0689_129.2;83.0856_55.9;93.0698_159.8;95.085_173.2;97.1019_109.2;119.0849_105.2;121.1012_133.2;123.0798_55.9;129.0533_75.9;223.1345_87.9;261.1738_89.2;339.2232_63.9;341.2373_87.9;351.1877_57.3;354.1959_62.6;355.1806_82.6;359.2463_146.5;360.254_82.6;385.2102_59.9;389.2704_226.4 22 71 1518 1518_CNP0424514 0.7911595342532681 0.5674265047567241 InChI=1S/C24H35N3O3/c1-14(22(29)26-16-7-8-16)17-9-11-24(3)12-10-18(15(2)20(24)21(17)28)27-23(30)19-6-4-5-13-25-19/h4-6,13-18,20-21,28H,7-12H2,1-3H3,(H,26,29)(H,27,30) 1001.0;1324.0;1101.0;1492.0;1392.0;1492.0;1392.0;1201.0;1001.0;1201.0;1244.0;1156.0;1201.0;1201.0;1201.0;796.0;1256.0;1056.0;1156.0;2022.0;1573.0;613.0;2038.0;1073.0;853.0;613.0;713.0 2 69.0709:[C][C][C][C][C];71.0859:[C][C][C][C][C];81.0689:[C]([C])[C][C]([C])[C];83.0856:[C]([C])[C][C]([C])[C];95.085:[C]([C])[C]([C])[C][C][C];97.1019:[C]([C])[C]([C])[C][C][C];107.0858:[C]1[C][C][C]([C])[C][C]1[C];109.1004:[C]1[C][C][C]([C])[C][C]1[C];121.1012:[C]1[C][C][C]([C])[C]C1([C])[C];123.0798:[C]1[C][C][C]([C]C1([C])[C])[O];129.0533:[c]1[c][c]c([C]=N[C][C])n[c]1;131.0852:[C]([C])([C]([C])[C][O])C(=[N])[O];135.1163:[C]([C])C1([C])[C][C][C][C]([C])[C]1;145.1011:[C][C][C]([C]([C])C(=[N])[O])[C][O];157.1027:[C]1[C][C]1N=C([C]([C])[C][C][O])[O];223.1345:[c]1[c][c]c([C]=N[C]2[C][C]C([C])([C])[C][C]2[C])n[c]1;225.1497:[c]1[c][c]c([C]=N[C]2[C][C]C([C])([C])[C][C]2[C])n[c]1;241.1468:[c]1[c][c]c(C(=N[C]2[C][C][C]([C])[C]([C]2[C])[C])[O])n[c]1;243.1637:[c]([c][c][c]C(=N[C]1[C][C]C([C])([C][C])[C][C]1[C])[O])[c];261.1738:[c]([c])[c]C(=N[C]1[C][C]C2([C])[C][C][C][C]([C]2[C]1[C])[O])[O];307.2499:[C]1[C][C]1N=C([C]([C])[C]2[C][C]C3([C])[C][C][C]([C]([C])[C]3[C]2[O])[N])[O];321.2415:[c]([c])[c]C(=N[C]1[C][C]C2([C])[C][C][C]([C]([C])[C][O])[C]([C]2[C]1[C])[O])[O];341.2373:[c]1[c][c]c(C(=N[C]2[C][C]C3([C])[C][C][C]([C]([C])[C][O])[C][C]3[C]2[C])[O])n[c]1;355.1806:[c]1[c][c]c(C(=N[C]2[C][C]C3([C])[C][C][C]([C]C(=[N])[O])[C]([C]3[C]2[C])[O])[O])n[c]1;359.2463:[c]1[c][c]c(C(=N[C]2[C][C]C3([C])[C][C][C]([C]([C])[C][O])[C]([C]3[C]2[C])[O])[O])n[c]1;360.254:[c]1[c][c]c(C(=N[C]2[C][C]C3([C])[C][C][C]([C]([C])[C][O])[C]([C]3[C]2[C])[O])[O])n[c]1;389.2704:[C]1[C][C]1N=C([C]([C])[C]2[C][C]C3([C])[C][C][C]([C]([C])[C]3[C]2[O])N=C([c]n[c][c])[O])[O] 413.26784198000007 CNP0263110 C24H35N3O3 69.0709:[C5H9]+;71.0859:[C5H9+H]+H+;81.0689:[C6H10-H]+;83.0856:[C6H10]+H+;95.085:[C7H12-H]+;97.1019:[C7H12]+H+;107.0858:[C8H13-2H]+;109.1004:[C8H13]+;121.1012:[C9H15-2H]+;123.0798:[C8H13O-2H]+;129.0533:[C8H6N2-H]+;131.0852:[C6H10NO2+2H]+H+;135.1163:[C10H17-2H]+;145.1011:[C7H12NO2+2H]+H+;157.1027:[C8H13NO2+H]+H+;223.1345:[C15H17N2-2H]+;225.1497:[C15H17N2]+;241.1468:[C15H18N2O-H]+;243.1637:[C16H22NO-H]+;261.1738:[C16H23NO2]+;307.2499:[C18H30N2O2]+H+;321.2415:[C19H28NO3+2H]+H+;341.2373:[C21H27N2O2+H]+H+;355.1806:[C20H27N3O3-2H]+;359.2463:[C21H30N2O3]+H+;360.254:[C21H30N2O3+H]+H+;389.2704:[C22H33N3O3+H]+H+ UHFFFAOYSA FIOZCXRYDYBTDB 339.9147092798298 69.0709_95.9;71.0859_66.6;81.0689_129.2;83.0856_55.9;95.085_173.2;97.1019_109.2;107.0858_98.6;109.1004_159.8;121.1012_133.2;123.0798_55.9;129.0533_75.9;131.0852_99.9;135.1163_126.5;145.1011_98.6;157.1027_70.6;223.1345_87.9;225.1497_55.9;241.1468_133.2;243.1637_82.6;261.1738_89.2;307.2499_71.9;321.2415_58.6;341.2373_87.9;355.1806_82.6;359.2463_146.5;360.254_82.6;389.2704_226.4 27 71 1518 1518_CNP0263110 0.7753561041470233 0.5497299264016411 InChI=1S/C24H35N3O3/c1-14(22(29)26-17-4-5-17)18-6-10-24(3)11-7-19(15(2)20(24)21(18)28)27-23(30)16-8-12-25-13-9-16/h8-9,12-15,17-21,28H,4-7,10-11H2,1-3H3,(H,26,29)(H,27,30) 1001.0;1325.0;1101.0;1156.0;1492.0;1392.0;2022.0;1572.0;1492.0;1392.0;305.0;1201.0;1191.0;1001.0;1073.0;1201.0;1244.0;1201.0;1201.0;1201.0;796.0;853.0;613.0;713.0 2 69.0709:[C][C][C][C][C];71.0859:[C][C][C][C][C];81.0689:[C]([C])[C][C]([C])[C];83.0856:[C]([C])[C]([C])[C][C];95.085:[C]([C])[C]([C])[C][C][C];97.1019:[C]([C])[C]([C])[C][C][C];107.0858:[C]1[C][C][C]([C])[C][C]1[C];109.1004:[C]1[C][C][C]([C])[C][C]1[C];121.1012:[C]1[C][C][C]([C])[C]C1([C])[C];123.0798:[C]1[C][C][C]([C]C1([C])[C])[O];131.0852:[C]([C])([C]([C])[C][O])C(=[N])[O];135.1163:[C]([C])C1([C])[C][C][C][C]([C])[C]1;145.1011:[C][C][C]([C]([C])C(=[N])[O])[C][O];157.1027:[C]1[C][C]1N=C([C]([C])[C][C][O])[O];241.1468:[C]1[C][C]([C]([C])[C]([C])[C]1[C])[N]C(c2[c][c]n[c][c]2)=O;243.1637:[C]([C])C1([C])[C][C][C]([C]([C])[C]1)[N]C(c([c][c])[c][c])=O;261.1738:[C]1[C][C][C]([C]2[C]([C])[C]([C][C]C12[C])[N]C(c([c])[c])=O)[O];307.2499:[C]1[C][C]1N=C([C]([C])[C]2[C][C]C3([C])[C][C][C]([C]([C])[C]3[C]2[O])[N])[O];321.2415:[C]1[C][C]1N=C([C]([C])[C]2[C][C]C3([C])[C][C][C]([C]([C])[C]3[C]2[O])[N][C])[O];341.2373:[C]1[C][C]([C]([C])[C][O])[C][C]2[C]([C])[C]([C][C]C12[C])[N]C(c3[c][c]n[c][c]3)=O;355.1806:[C]1[C][C]([C]C(=[N])[O])[C]([C]2[C]([C])[C]([C][C]C12[C])[N]C(c3[c][c]n[c][c]3)=O)[O];359.2463:[C]1[C][C]([C]([C])[C][O])[C]([C]2[C]([C])[C]([C][C]C12[C])[N]C(c3[c][c]n[c][c]3)=O)[O];360.254:[C]1[C][C]([C]([C])[C][O])[C]([C]2[C]([C])[C]([C][C]C12[C])[N]C(c3[c][c]n[c][c]3)=O)[O];389.2704:[C]1[C][C]1N=C([C]([C])[C]2[C][C]C3([C])[C][C][C]([C]([C])[C]3[C]2[O])[N]C([c][c][c][n])=O)[O] 413.26784198000007 CNP0068101 C24H35N3O3 69.0709:[C5H9]+;71.0859:[C5H9+H]+H+;81.0689:[C6H10-H]+;83.0856:[C6H11]+;95.085:[C7H12-H]+;97.1019:[C7H12]+H+;107.0858:[C8H13-2H]+;109.1004:[C8H13]+;121.1012:[C9H15-2H]+;123.0798:[C8H13O-2H]+;131.0852:[C6H10NO2+2H]+H+;135.1163:[C10H17-2H]+;145.1011:[C7H12NO2+2H]+H+;157.1027:[C8H13NO2+H]+H+;241.1468:[C15H18N2O-H]+;243.1637:[C16H22NO-H]+;261.1738:[C16H23NO2]+;307.2499:[C18H31N2O2]+;321.2415:[C19H31N2O2+H]+H+;341.2373:[C21H27N2O2+H]+H+;355.1806:[C20H27N3O3-2H]+;359.2463:[C21H30N2O3]+H+;360.254:[C21H30N2O3+H]+H+;389.2704:[C22H33N3O3+H]+H+ UHFFFAOYSA ZXYQMMKJDNWTJD 329.31364070726687 69.0709_95.9;71.0859_66.6;81.0689_129.2;83.0856_55.9;95.085_173.2;97.1019_109.2;107.0858_98.6;109.1004_159.8;121.1012_133.2;123.0798_55.9;131.0852_99.9;135.1163_126.5;145.1011_98.6;157.1027_70.6;241.1468_133.2;243.1637_82.6;261.1738_89.2;307.2499_71.9;321.2415_58.6;341.2373_87.9;355.1806_82.6;359.2463_146.5;360.254_82.6;389.2704_226.4 24 71 1518 1518_CNP0068101 0.7662126791818179 0.4573666870115699 InChI=1S/C25H35NO4/c1-5-12(2)20(28)30-19-13(3)14-9-15-18-23-8-6-7-22(4)11-26(18)25(29,21(22)23)10-24(15,19)17(23)16(14)27/h12,14-19,21,27,29H,3,5-11H2,1-2,4H3 1103.0;796.0;1203.0;1449.0;1349.0;1244.0;1492.0;1392.0;1349.0;1449.0;1349.0;1539.0;1256.0;1044.0;448.0;1449.0;1392.0;348.0 2 69.0709:[C]([C])[C]([C])[C];71.0859:[C]([C])[C]([C])[C];81.0689:[C]([C])C([C])([C])[C];83.0856:[C]([C])C([C])([C])[C];93.0698:[C]1[C][C][C][C][C]1[C];95.085:[C]1[C][C][C][C][C]1[C];97.1019:[C]([C][C])C([C])([C])[C];107.0858:[C]1[C][C][C][C]C1([C])[C];109.1004:[C]1[C][C][C][C]C1([C])[C];123.0798:[C]([C])[C]([C])[C]O[C][C]=[C];223.1345:[C]([C])[C]([C])C(=O)O[C]1C(=[C])[C][C]([C][C]1[C])[O];261.1738:[C]1[C][C]C23[C]4[C]([C][C][C]5[C]2N6[C][C]1[C]3C6([C][C]54)[O])[O];351.1877:[C]([C])[C]([C])C(=O)O[C]1C(=[C])[C]2[C][C]3[C]4[C]5[C]([C]2)C31[C]C6([C]5[C]([C])[C]N46)[O];354.1959:[C]1[C][C]C23[C]C45[C]C6([C]3C1([C])[C]N6[C]2[C]5[C][C]C(=[C])[C]4OC([C][C])=O)[O];355.1806:[C]1[C][C]C23[C]4[C]([C]5[C][C]6[C]2N7[C]C1([C])[C]3C7([C]C64[C](C5=[C])O[C]=O)[O])[O];359.2463:[C]([C])[C]([C])C(=O)O[C]1C(=[C])[C]2[C][C]3[C]4[C]([C][C][C][C]([C])[C][N]4)[C]([C]2[O])[C]31;385.2102:[C]1[C][C]C23[C]4[C]([C]5[C][C]6[C]2N7[C]C1([C])[C]3C7([C]C64[C](C5=[C])OC([C][C])=O)[O])[O];389.2704:[C]([C])[C]([C])C(=O)O[C]C12[C]C3([C]4C5([C])[C][C][C]C64[C]2[C]([C][C][C]1[C]6N3[C]5)[O])[O] 413.2566086 CNP0424917 C25H35NO4 69.0709:[C5H9]+;71.0859:[C5H9+H]+H+;81.0689:[C6H10-H]+;83.0856:[C6H10]+H+;93.0698:[C7H10-H]+;95.085:[C7H10]+H+;97.1019:[C7H12]+H+;107.0858:[C8H12-H]+;109.1004:[C8H12]+H+;123.0798:[C8H12O-H]+;223.1345:[C13H18O3]+H+;261.1738:[C16H20NO2+2H]+H+;351.1877:[C22H27NO3-2H]+;354.1959:[C22H28NO3]+;355.1806:[C21H26NO4-H]+;359.2463:[C22H31NO3+H]+H+;385.2102:[C23H30NO4]+H+;389.2704:[C23H33NO4+H]+H+ UHFFFAOYSA KDZCBNHGQWWORK 273.98379022930976 69.0709_95.9;71.0859_66.6;81.0689_129.2;83.0856_55.9;93.0698_159.8;95.085_173.2;97.1019_109.2;107.0858_98.6;109.1004_159.8;123.0798_55.9;223.1345_87.9;261.1738_89.2;351.1877_57.3;354.1959_62.6;355.1806_82.6;359.2463_146.5;385.2102_59.9;389.2704_226.4 18 71 1518 1518_CNP0424917 0.7371130330453872 1.0 InChI=1S/C26H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(28)26-24(29)20-22(27)21-25(26)30/h6-7,9-10,12-13,15-16,20-21,27,29-30H,2-5,8,11,14,17-19H2,1H3 696.0;348.0;348.0;448.0;1772.0;1584.0;348.0 2 123.1173:[C]([C])[C][C][C]=[C][C][C]=[C];301.1408:[C](=[C])[C][C]=[C][C][C]=[C][C][C][C]C(c1c([c]c([c]c1[O])[O])[O])=O;302.1441:[C](=[C])[C][C]=[C][C][C]=[C][C][C][C]C(c1c([c]c([c]c1[O])[O])[O])=O;303.1476:[C](=[C])[C][C]=[C][C][C]=[C][C][C][C]C(c1c([c]c([c]c1[O])[O])[O])=O;331.2182:[C]([C])[C][C]=[C][C][C]=[C][C][C]=[C][C][C]=[C][C][C][C]C(c([c][O])[c][O])=O;339.2175:[C]([C])[C][C][C][C]=[C][C][C]=[C][C][C]=[C][C][C]=[C][C][C][C]C(c([c])[c][O])=O;342.1693:[C](=[C])[C][C]=[C][C][C]=[C][C][C]=[C][C][C][C]C(c1c([c]c([c]c1[O])[O])[O])=O 412.261359632 CNP0356924 C26H36O4 123.1173:[C9H14]+H+;301.1408:[C18H21O4]+;302.1441:[C18H21O4]+H+;303.1476:[C18H21O4+H]+H+;331.2182:[C21H28O3+2H]+H+;339.2175:[C23H31O2]+;342.1693:[C21H25O4]+H+ UHFFFAOYSA YTHCLWOOCGCXRD 222.0205165384707 123.1173_2.6;301.1408_999.0;302.1441_168.6;303.1476_20.6;331.2182_2.6;339.2175_2.9;342.1693_2.6 7 16 1526 1526_CNP0356924 0.687081017428819 0.8468623889257584 InChI=1S/C21H36N2O6/c1-14(2)8-6-5-7-9-18(26)22-17(11-24)20(28)23-16(10-15(3)4)19(27)21(12-25)13-29-21/h14,16-17,24-25H,3,5-13H2,1-2,4H3,(H,22,26)(H,23,28) 973.0;665.0;448.0;796.0;896.0;348.0;348.0 2 123.1173:[C]([C][C][C][C])[C][C]([C])[C];239.126:C(=[C])([C])[C][C](C(C1([C][O])[C]O1)=O)N=C([C][C])[O];301.1408:C(=[C])([C])[C][C](C(C1([C][O])[C]O1)=O)N=C([C]([C][O])N=[C][O])[O];302.1441:[C]([C])[C]C(=N[C]([C][O])C(=N[C]([C])C(C1([C][O])[C]O1)=O)[O])[O];303.1476:[C]([C])[C]C(=N[C]([C][O])C(=N[C]([C])C(C1([C][O])[C]O1)=O)[O])[O];339.2175:[C]([C][C][C]C(=N[C]([C][O])C(=N[C]([C]C(=[C])[C])[C]=O)[O])[O])[C][C]([C])[C];342.1693:[C]([C])[C]C(=N[C]([C][O])C(=N[C]([C]C(=[C])[C])C(C1([C][O])[C]O1)=O)[O])[O] 412.257336872 CNP0238006 C21H36N2O6 123.1173:[C9H15]+;239.126:[C12H16NO4]+H+;301.1408:[C13H19N2O6+H]+H+;302.1441:[C13H20N2O6+H]+H+;303.1476:[C13H20N2O6+2H]+H+;339.2175:[C18H31N2O4]+;342.1693:[C16H25N2O6]+H+ UHFFFAOYSA XMRSQXUAYNXWEE 188.02082502630012 123.1173_2.6;239.126_2.7;301.1408_999.0;302.1441_168.6;303.1476_20.6;339.2175_2.9;342.1693_2.6 7 16 1526 1526_CNP0238006 0.6352115979436029 0.7630598120354755 InChI=1S/C26H36O4/c1-18(2)9-6-10-19(3)11-7-12-20(4)13-8-14-21(5)15-16-22-25(29)23(27)17-24(28)26(22)30/h9,11,13,15,17,27,30H,6-8,10,12,14,16H2,1-5H3 348.0;896.0;712.0;612.0;612.0;1144.0;1408.0;448.0 2 123.1173:[C]([C][C]C([C])=[C])=C([C])[C];190.0187:[C]([C]=[C][C])C=1C(C(=[C]C(C1[O])=O)[O])=O;301.1408:[C][C][C]C([C])=[C][C][C]C([C])=[C][C]C=1C(C(=[C]C(C1[O])=O)[O])=O;302.1441:[C][C][C]C([C])=[C][C][C]C([C])=[C][C]C=1C(C(=[C]C(C1[O])=O)[O])=O;303.1476:[C][C][C]C([C])=[C][C][C]C([C])=[C][C]C=1C(C(=[C]C(C1[O])=O)[O])=O;331.2182:[C]([C])C([C])=[C][C][C]C([C])=[C][C][C]C([C])=[C][C]C(C(C(=[C])[O])=O)=[C][O];339.2175:[C]([C][C]C([C])=[C][C][C]C([C])=[C][C][C]C([C])=[C][C][C]=C(C([C])=O)[O])=[C][C];342.1693:[C]([C][C]C([C])=[C][C][C]C([C])=[C][C]C=1C(C(=[C]C(C1[O])=O)[O])=O)=C([C])[C] 412.261359632 CNP0127906 C26H36O4 123.1173:[C9H15]+;190.0187:[C10H8O4-2H]+;301.1408:[C18H22O4-H]+;302.1441:[C18H22O4]+;303.1476:[C18H22O4]+H+;331.2182:[C21H29O3+H]+H+;339.2175:[C23H32O2-H]+;342.1693:[C21H27O4-H]+ UHFFFAOYSA FXIRKSMTDSBFCE 169.41493361786462 123.1173_2.6;190.0187_9.4;301.1408_999.0;302.1441_168.6;303.1476_20.6;331.2182_2.6;339.2175_2.9;342.1693_2.6 8 16 1526 1526_CNP0127906 0.8283524528251057 0.7522272343343187 InChI=1S/C26H36O4/c1-16(2)9-8-10-18(5)13-14-26(7)24(29)20(12-11-17(3)4)23(28)22-21(27)15-19(6)30-25(22)26/h9,11,13,19,28H,8,10,12,14-15H2,1-7H3 348.0;712.0;612.0;612.0;1144.0;1268.0;448.0 2 123.1173:[C]([C][C]C([C])=[C])=C([C])[C];301.1408:[C]([C]=C([C])[C])C1=C(C=2C([C][C]([C])OC2C([C])([C][C])C1=O)=O)[O];302.1441:[C]([C]=C([C])[C])C1=C(C=2C([C][C]([C])OC2C([C])([C][C])C1=O)=O)[O];303.1476:[C]([C]=C([C])[C])C1=C(C=2C([C][C]([C])OC2C([C])([C][C])C1=O)=O)[O];331.2182:[C]([C])C([C])=[C][C]C1([C])C(C([C][C]=C([C])[C])=C([C]=C1O[C]([C])[C])[O])=O;339.2175:[C]([C][C]C([C])=[C][C]C1([C])C(C([C][C]=C([C])[C])=[C]C([C]=O)=[C]1)=O)=C([C])[C];342.1693:[C]([C]=C([C])[C])C1=C(C=2C([C][C]([C])OC2C([C])([C][C]=C([C])[C])C1=O)=O)[O] 412.261359632 CNP0172889 C26H36O4 123.1173:[C9H15]+;301.1408:[C18H22O4-H]+;302.1441:[C18H22O4]+;303.1476:[C18H22O4]+H+;331.2182:[C21H29O3+H]+H+;339.2175:[C23H28O2+2H]+H+;342.1693:[C21H27O4-H]+ UHFFFAOYSA ISUDURLJZPCYDL 167.00987912121067 123.1173_2.6;301.1408_999.0;302.1441_168.6;303.1476_20.6;331.2182_2.6;339.2175_2.9;342.1693_2.6 7 16 1526 1526_CNP0172889 0.6514753842960299 0.7495981512246733 InChI=1S/C26H36O4/c27-22-15-20-13-11-9-7-5-3-1-2-4-6-8-10-12-14-21-17-23(28)19-25(29)26(21)30-24(16-20)18-22/h15-19,27-29H,1-14H2 1920.0;2120.0;2120.0;1672.0;696.0;796.0;1920.0;1684.0;1584.0;696.0 2 123.1173:[C]([C])[C][C][C][C]c([c])[c];172.0086:[c]1[c]c([c]c([c]1)Oc([c])c([c])[O])[O];189.0157:[c]1[c]c([c]c([c]1)O[c]c([c][c][O])[O])[O];190.0187:[c]1[c]c([c]c(c1O[c][c]c([c])[O])[O])[O];301.1408:[C]([C])[C][C][C][C]c1[c]c([c]c([c]1)Oc2[c][c]c([c]c2[O])[O])[O];302.1441:[C]([C])[C][C][C][C]c1[c]c([c]c([c]1)Oc2[c][c]c([c]c2[O])[O])[O];303.1476:[C]([C])[C][C][C][C][C]c1[c]c([c]c(c1Oc([c])[c]c([c])[O])[O])[O];331.2182:[C]([C][C][C][C][C][C][C][c])[C][C][C][C][C][C]c1[c]c([c]c(c1[O])[O])[O];339.2175:[C]1[C][C][C][C][C][C][C][c][c][c]Oc2c([C][C][C][C][C][C]1)[c][c][c]c2[O];342.1693:[C]([C])[C][C][C][C][C]c1[c]c([c]c(c1Oc2[c]c([C][C])[c]c([c]2)[O])[O])[O] 412.261359632 CNP0173380 C26H36O4 123.1173:[C9H14]+H+;172.0086:[C10H6O3-2H]+;189.0157:[C10H7O4-2H]+;190.0187:[C10H7O4-H]+;301.1408:[C18H20O4]+H+;302.1441:[C18H20O4+H]+H+;303.1476:[C18H22O4]+H+;331.2182:[C21H32O3-H]+;339.2175:[C23H31O2]+;342.1693:[C21H26O4]+ UHFFFAOYSA PXHGALFZYJSIBC 166.42616873118465 123.1173_2.6;172.0086_4.1;189.0157_106.1;190.0187_9.4;301.1408_999.0;302.1441_168.6;303.1476_20.6;331.2182_2.6;339.2175_2.9;342.1693_2.6 10 16 1526 1526_CNP0173380 0.582311908654181 0.7495981512246733 InChI=1S/C26H36O4/c27-22-15-20-13-11-9-7-5-3-1-2-4-6-8-10-12-14-21-17-24(28)26(25(29)18-21)30-23(16-20)19-22/h15-19,27-29H,1-14H2 1920.0;2120.0;2120.0;1672.0;696.0;796.0;1920.0;1684.0;1584.0;696.0 2 123.1173:[C]([C])[C][C][C][C][C][c][c];172.0086:[c]1[c]c([c]c([c]1)O[c]c([c][c])[O])[O];189.0157:[c]1[c]c([c]c([c]1)Oc(c([c])[O])[c][O])[O];190.0187:[c]1[c]c(c(c([c]1)[O])O[c][c]c([c])[O])[O];301.1408:[C]([C])[C][C][C][C]c1[c]c([c]c([c]1)Oc2c([c][c][c]c2[O])[O])[O];302.1441:[C]([C])[C][C][C][C]c1[c]c([c]c([c]1)Oc2c([c][c][c]c2[O])[O])[O];303.1476:[C]([C])[C][C][C][C][C]c1[c]c(c(c([c]1)[O])Oc([c])[c]c([c])[O])[O];331.2182:[C]([C][C][C][C][C][C][C][c])[C][C][C][C][C][C]c1[c]c(c(c([c]1)[O])[O])[O];339.2175:[C]1[C][C][C][C][C][C][C][c][c][c]Oc2[c][c]c([C][C][C][C][C][C]1)[c]c2[O];342.1693:[C]([C])[C][C][C][C][C]c1[c]c(c(c([c]1)[O])Oc2[c]c([C][C])[c]c([c]2)[O])[O] 412.261359632 CNP0253896 C26H36O4 123.1173:[C9H15]+;172.0086:[C10H6O3-2H]+;189.0157:[C10H7O4-2H]+;190.0187:[C10H7O4-H]+;301.1408:[C18H20O4]+H+;302.1441:[C18H20O4+H]+H+;303.1476:[C18H22O4]+H+;331.2182:[C21H32O3-H]+;339.2175:[C23H31O2]+;342.1693:[C21H26O4]+ UHFFFAOYSA ORJQIEGXRFXFHY 166.42616873118465 123.1173_2.6;172.0086_4.1;189.0157_106.1;190.0187_9.4;301.1408_999.0;302.1441_168.6;303.1476_20.6;331.2182_2.6;339.2175_2.9;342.1693_2.6 10 16 1526 1526_CNP0253896 0.583678405008819 0.7495981512246733 InChI=1S/C26H36O4/c27-22-15-20-13-11-9-7-5-3-1-2-4-6-8-10-12-14-21-17-23(28)19-25(26(21)29)30-24(16-20)18-22/h15-19,27-29H,1-14H2 1920.0;2120.0;2120.0;1672.0;696.0;796.0;1920.0;1684.0;1584.0;696.0 2 123.1173:[C]([C])[C][C][C][C]c([c])[c];172.0086:[c]1[c]c([c]c([c]1)Oc([c])c([c])[O])[O];189.0157:[c]1[c]c([c]c([c]1)Oc([c][c][O])[c][O])[O];190.0187:[c]1[c]c([c]c(c1[O])O[c][c]c([c])[O])[O];301.1408:[C]([C])[C][C][C][C]c1[c]c([c]c([c]1)Oc2[c]c([c][c]c2[O])[O])[O];302.1441:[C]([C])[C][C][C][C]c1[c]c([c]c([c]1)Oc2[c]c([c][c]c2[O])[O])[O];303.1476:[C]([C])[C][C][C][C][C]c1[c]c([c]c(c1[O])Oc([c])[c]c([c])[O])[O];331.2182:[C]([C][C][C][C][C][C][C][c])[C][C][C][C][C][C]c1[c]c([c]c(c1[O])[O])[O];339.2175:[C]1[C][C][C][C][C][C][C][c][c][c]Oc2[c][c][c]c([C][C][C][C][C][C]1)c2[O];342.1693:[C]([C])[C][C][C][C][C]c1[c]c([c]c(c1[O])Oc2[c]c([C][C])[c]c([c]2)[O])[O] 412.261359632 CNP0393720 C26H36O4 123.1173:[C9H14]+H+;172.0086:[C10H6O3-2H]+;189.0157:[C10H7O4-2H]+;190.0187:[C10H7O4-H]+;301.1408:[C18H20O4]+H+;302.1441:[C18H20O4+H]+H+;303.1476:[C18H22O4]+H+;331.2182:[C21H32O3-H]+;339.2175:[C23H31O2]+;342.1693:[C21H26O4]+ UHFFFAOYSA KFTUVAXQACGJPT 166.42616873118465 123.1173_2.6;172.0086_4.1;189.0157_106.1;190.0187_9.4;301.1408_999.0;302.1441_168.6;303.1476_20.6;331.2182_2.6;339.2175_2.9;342.1693_2.6 10 16 1526 1526_CNP0393720 0.5829066206305747 0.7489317777123954 InChI=1S/C26H36O4/c27-21-17-20-14-12-10-8-6-4-2-1-3-5-7-9-11-13-19-15-22(28)26(23(29)16-19)25(20)24(30)18-21/h15-18,27-30H,1-14H2 1920.0;2120.0;2120.0;1672.0;696.0;796.0;1920.0;1920.0;1584.0;696.0 2 123.1173:[C]([C])[C][C][C][C][C][c][c];172.0086:[c]1[c]c(c(c([c]1)[O])-c([c])c([c])[O])[O];189.0157:[c]1[c]c(c(c([c]1)[O])-[c]c([c][c][O])[O])[O];190.0187:[c]1[c]c([c]c(c1-c(c([c])[O])[c][O])[O])[O];301.1408:[C]([C])[C][C][C][C]c1[c]c(c(c([c]1)[O])-c2[c][c]c([c]c2[O])[O])[O];302.1441:[C]([C])[C][C][C][C]c1[c]c(c(c([c]1)[O])-c2[c][c]c([c]c2[O])[O])[O];303.1476:[C]([C])[C][C][C][C][C]c1[c]c([c]c(c1-c(c([c])[O])c([c])[O])[O])[O];331.2182:[C]([C][C][C][C][C])[C][C][C][C][C][C]c1[c]c([c]c(c1-[c]c([c])[O])[O])[O];339.2175:[C]1[C][C][C][C][C][C][C]c2[c][c]c(c([c]2)[O])-c([c][C][C][C][C][C][C]1)[c][O];342.1693:[C]([C])[C][C][C][C][C]c1[c]c([c]c(c1-c2c([c]c([C][C])[c]c2[O])[O])[O])[O] 412.261359632 CNP0213759 C26H36O4 123.1173:[C9H15]+;172.0086:[C10H6O3-2H]+;189.0157:[C10H7O4-2H]+;190.0187:[C10H7O4-H]+;301.1408:[C18H20O4]+H+;302.1441:[C18H20O4+H]+H+;303.1476:[C18H22O4]+H+;331.2182:[C21H30O3]+H+;339.2175:[C23H31O2]+;342.1693:[C21H26O4]+ UHFFFAOYSA HKKBXNLYXSFUFL 166.27822013978115 123.1173_2.6;172.0086_4.1;189.0157_106.1;190.0187_9.4;301.1408_999.0;302.1441_168.6;303.1476_20.6;331.2182_2.6;339.2175_2.9;342.1693_2.6 10 16 1526 1526_CNP0213759 0.5837440528704045 0.7400367573726427 InChI=1S/C26H36O4/c1-16(2)9-10-19-22(28)21(20(27)15-18(5)6)23(29)26(12-11-17(3)4)14-13-25(7,8)30-24(19)26/h9,11,13-14,18,28H,10,12,15H2,1-8H3 696.0;696.0;696.0;1144.0;1268.0;448.0 2 301.1408:[C]([C]=C([C])[C])C12[C]=[C]C([C])([C])OC2=C([C])C(=C([C]=O)C1=O)[O];302.1441:[C]1=[C]C([C])([C])OC2=C([C])C(=C(C([C][C]([C])[C])=O)C(C12[C])=O)[O];303.1476:[C]1=[C]C([C])([C])OC2=C([C])C(=C(C([C][C]([C])[C])=O)C(C12[C])=O)[O];331.2182:[C]([C]=C([C])[C])[C]1[C]=[C]C([C])([C])OC1=C([C])C(=[C]C([C][C]([C])[C])=O)[O];339.2175:[C]([C]=C([C])[C])C=1[C]=C(C([C][C]([C])[C])=O)C(C([C][C]=C([C])[C])([C]=[C])[C]1)=O;342.1693:[C]([C]=C([C])[C])C12[C]=[C]C([C])([C])OC2=[C]C(=C(C([C][C]([C])[C])=O)C1=O)[O] 412.261359632 CNP0111062 C26H36O4 301.1408:[C18H20O4]+H+;302.1441:[C18H22O4]+;303.1476:[C18H22O4]+H+;331.2182:[C21H29O3+H]+H+;339.2175:[C23H28O2+2H]+H+;342.1693:[C21H27O4-H]+ UHFFFAOYSA WOAGFYGUGHOSMR 164.30334312932905 301.1408_999.0;302.1441_168.6;303.1476_20.6;331.2182_2.6;339.2175_2.9;342.1693_2.6 6 16 1526 1526_CNP0111062 0.6551631637281154 0.7260644739355995 InChI=1S/C26H36O4/c1-15(2)10-11-17-14-25(9)21-18(12-13-23(5,6)30-21)20(28)26(22(25)29,24(17,7)8)19(27)16(3)4/h10,12-13,16-17H,11,14H2,1-9H3 796.0;696.0;796.0;896.0;1144.0;1451.0;448.0 2 123.1173:[C]([C]=C([C])[C])[C][C]([C])[C];301.1408:[C]1=[C]C=2C(C3([C]=O)C(C([C])([C][C]C3([C])[C])C2OC1([C])[C])=O)=O;302.1441:[C]1=[C]C=2C(C3([C]=O)C(C([C])([C][C]C3([C])[C])C2OC1([C])[C])=O)=O;303.1476:[C]1=[C]C=2C(C3([C]=O)C(C([C])([C][C]C3([C])[C])C2OC1([C])[C])=O)=O;331.2182:[C]1=[C][C]=C(C2([C])[C][C]([C])C([C])([C])[C](C([C]([C])[C])=O)C2=O)OC1([C])[C];339.2175:[C]([C]=C([C])[C])[C]1[C]C2([C])[C]=C([C]=[C])C(C([C][C]([C])[C])(C2=O)C1([C])[C])=O;342.1693:[C]1=[C]C=2C(C3(C([C]([C])[C])=O)C(C([C])([C][C]C3([C])[C])C2OC1([C])[C])=O)=O 412.261359632 CNP0207380 C26H36O4 123.1173:[C9H16-H]+;301.1408:[C18H20O4]+H+;302.1441:[C18H20O4+H]+H+;303.1476:[C18H20O4+2H]+H+;331.2182:[C21H29O3+H]+H+;339.2175:[C23H30O2]+H+;342.1693:[C21H27O4-H]+ UHFFFAOYSA JSVUKSQJGVQKBT 161.2012095434148 123.1173_2.6;301.1408_999.0;302.1441_168.6;303.1476_20.6;331.2182_2.6;339.2175_2.9;342.1693_2.6 7 16 1526 1526_CNP0207380 0.6940107111891041 0.7260644739355995 InChI=1S/C26H36O4/c1-15(2)10-11-17-14-25(9)20(28)18-12-13-23(5,6)30-21(18)26(22(25)29,24(17,7)8)19(27)16(3)4/h10,12-13,16-17H,11,14H2,1-9H3 796.0;696.0;796.0;896.0;1144.0;1451.0;448.0 2 123.1173:[C]([C]=C([C])[C])[C][C]([C])[C];301.1408:[C]1=[C]C=2C(C3([C])[C][C]C([C])([C])C([C]=O)(C2OC1([C])[C])C3=O)=O;302.1441:[C]1=[C]C=2C(C3([C])[C][C]C([C])([C])C([C]=O)(C2OC1([C])[C])C3=O)=O;303.1476:[C]1=[C]C=2C(C3([C])[C][C]C([C])([C])C([C]=O)(C2OC1([C])[C])C3=O)=O;331.2182:[C]1=[C][C]=C(C2(C([C]([C])[C])=O)C([C]([C])[C][C]([C])C2([C])[C])=O)OC1([C])[C];339.2175:[C]([C]=C([C])[C])[C]1[C]C2([C])C(C([C]=[C])=[C]C([C][C]([C])[C])(C2=O)C1([C])[C])=O;342.1693:[C]1=[C]C=2C(C3([C])[C][C]C([C])([C])C(C([C]([C])[C])=O)(C2OC1([C])[C])C3=O)=O 412.261359632 CNP0323792 C26H36O4 123.1173:[C9H16-H]+;301.1408:[C18H20O4]+H+;302.1441:[C18H20O4+H]+H+;303.1476:[C18H20O4+2H]+H+;331.2182:[C21H29O3+H]+H+;339.2175:[C23H30O2]+H+;342.1693:[C21H27O4-H]+ UHFFFAOYSA BPOCLMQPYBCJEU 161.2012095434148 123.1173_2.6;301.1408_999.0;302.1441_168.6;303.1476_20.6;331.2182_2.6;339.2175_2.9;342.1693_2.6 7 16 1526 1526_CNP0323792 0.6908078871299137 0.7253680567631803 InChI=1S/C26H36O4/c1-10-15(2)12-18(5)23(27)19(6)13-16(3)11-17(4)14-20(7)25-21(8)24(28)22(9)26(29)30-25/h11-16,28H,10H2,1-9H3 1060.0;696.0;796.0;896.0;1060.0;1056.0;612.0 2 123.1173:[C]([C])([C]=C([C])[C]=[C][C])[C];301.1408:[C]([C]=C([C])[C]=C([C])c1c([C])c(c([C])c(=O)o1)[O])[C]=C([C])[C]=O;302.1441:[C]([C]=C([C])[C]=C([C])c1c([C])c(c([C])c(=O)o1)[O])[C]=C([C])[C]=O;303.1476:[C]([C]=C([C])[C]=C([C])c1c([C])c(c([C])c(=O)o1)[O])[C]=C([C])[C]=O;331.2182:[C]([C])[C]([C])[C]=C([C])C(C([C])=[C][C]([C])[C]=C([C])[C]=C([C])[c]oc=O)=O;339.2175:[C]([C])[C]=C([C])C(C([C])=[C][C]([C])[C]=C([C])[C]=C([C])[c]c([C])c([c][C])[O])=O;342.1693:[C]([C])([C]=C([C])[C]=C([C])c1c([C])c(c([C])c(=O)o1)[O])[C]=C([C])C([C][C])=O 412.261359632 CNP0115032 C26H36O4 123.1173:[C9H13+H]+H+;301.1408:[C18H20O4]+H+;302.1441:[C18H20O4+H]+H+;303.1476:[C18H20O4+2H]+H+;331.2182:[C21H29O3+H]+H+;339.2175:[C23H31O2]+;342.1693:[C21H26O4]+ UHFFFAOYSA MBMSSRCNIQQQTB 161.046590643068 123.1173_2.6;301.1408_999.0;302.1441_168.6;303.1476_20.6;331.2182_2.6;339.2175_2.9;342.1693_2.6 7 16 1526 1526_CNP0115032 0.5826526830405971 0.7170173158142572 InChI=1S/C26H36O4/c1-18-23-20(17-27)16-25(26(23,29)30-3,24(18,2)21-12-8-5-9-13-21)22(28)15-14-19-10-6-4-7-11-19/h4,6-7,10-11,20-21,23,27,29H,1,5,8-9,12-17H2,2-3H3 1144.0;696.0;796.0;696.0;696.0;1684.0;1144.0;696.0 2 123.1173:[C]1[C][C][C][C]([C]1)[C][C]=[C];239.126:C1(=[C])[C]2[C]([C]C(C([C])=O)([C]1[C])C2([O])O[C])[C][O];301.1408:[c]1[c][c][c]c([c]1)[C][C]C([C]2[C][C]([C][O])[C]([C]=[C])C2([O])O[C])=O;302.1441:[c]1[c][c][c]c([c]1)[C][C]C([C]2[C][C]([C][O])[C]([C]=[C])C2([O])O[C])=O;303.1476:[c]1[c][c][c]c([c]1)[C][C]C([C]2[C][C]([C][O])[C]([C]=[C])C2([O])O[C])=O;331.2182:[C]1[C][C][C][C]([C]1)C2([C])C(=[C])[C]3[C]([C]C2(C([C][C][c])=O)C3([O])O[C])[C];339.2175:[c]1[c][c][c]c([c]1)[C][C]C([C]2[C][C]([C][O])[C]C(=[C])[C]2[C]3[C][C][C][C][C]3)=O;342.1693:[c]1[c][c][c]c([c]1)[C][C]C(C23[C][C]([C][O])[C](C(=[C])C2([C])[C])C3([O])O[C])=O 412.261359632 CNP0419351 C26H36O4 123.1173:[C9H13+H]+H+;239.126:[C13H18O4]+H+;301.1408:[C18H22O4-H]+;302.1441:[C18H22O4]+;303.1476:[C18H22O4]+H+;331.2182:[C21H29O3+H]+H+;339.2175:[C23H29O2+H]+H+;342.1693:[C21H26O4]+ UHFFFAOYSA RIDNOZZZTWVLPZ 159.19255482410915 123.1173_2.6;239.126_2.7;301.1408_999.0;302.1441_168.6;303.1476_20.6;331.2182_2.6;339.2175_2.9;342.1693_2.6 8 16 1526 1526_CNP0419351 0.6212204182402602 0.6657830709239551 InChI=1S/C26H36O4/c1-17-8-7-13-25(4,14-15-26(5)18(2)9-6-10-19(26)3)30-24(17)23(29)21-16-20(27)11-12-22(21)28/h8-9,11-12,16,19,23-24,29H,6-7,10,13-15H2,1-5H3 348.0;1256.0;1156.0;1044.0;1044.0;1144.0;1308.0;1156.0;1044.0 2 123.1173:[C]=1[C][C][C]([C])[C]([C])C1[C];189.0157:[C]1=[C]C([C]=C(C1=O)[C]([C]([C]=[C])[O])[O])=O;190.0187:[C]1=[C]C([C]=C(C1=O)[C]([C]([C]=[C])[O])[O])=O;301.1408:[C]=1[C][C]C([C])([C][C][C][C])O[C]([C]1)[C](C2=[C]C([C]=[C]C2=O)=O)[O];302.1441:[C]=1[C][C]C([C])([C][C][C][C])O[C]([C]1)[C](C2=[C]C([C]=[C]C2=O)=O)[O];303.1476:[C]=1[C][C]C([C])([C][C][C][C])O[C]([C]1)[C](C2=[C]C([C]=[C]C2=O)=O)[O];331.2182:[C]=1[C][C]C([C])([C][C]C2([C])C([C])=[C][C][C][C]2[C])O[C]([C]1)[C]([C][C]=O)[O];339.2175:[C]=1[C][C]C([C])([C][C]C2([C])C([C])=[C][C][C][C]2[C])O[C](C1[C])[C][C]=[C][C]=O;342.1693:[C]=1[C][C]C([C])([C][C][C]([C])C([C])=[C])O[C]([C]1)[C](C2=[C]C([C]=[C]C2=O)=O)[O] 412.261359632 CNP0431693 C26H36O4 123.1173:[C9H15]+;189.0157:[C10H7O4-2H]+;190.0187:[C10H7O4-H]+;301.1408:[C18H21O4]+;302.1441:[C18H21O4]+H+;303.1476:[C18H21O4+H]+H+;331.2182:[C21H30O3]+H+;339.2175:[C23H32O2-H]+;342.1693:[C21H25O4]+H+ UHFFFAOYSA MUKSRTCAYFCPJK 147.81750130910578 123.1173_2.6;189.0157_106.1;190.0187_9.4;301.1408_999.0;302.1441_168.6;303.1476_20.6;331.2182_2.6;339.2175_2.9;342.1693_2.6 9 16 1526 1526_CNP0431693 0.7288616515374805 0.6531671160747339 InChI=1S/C22H32N6O2/c1-30-15-14-27(16-19-10-7-13-26-12-6-5-11-20(19)26)22(29)21(28-17-23-24-25-28)18-8-3-2-4-9-18/h2-4,8-9,17,19-21H,5-7,10-16H2,1H3 1044.0;696.0;2077.0;1977.0;1772.0;1123.0;1013.0 2 239.126:[C]([C])[C][C]N([C][C]O[C])C([C]n1[c]nnn1)=O;301.1408:[c]1[c][c][c]c([c]1)[C](C(N([C][C]O[C])[C][C][C])=O)n2[c]nnn2;302.1441:[C]1[C][C][N][C][C]1[C]N([C][C]O[C])C([C]([c][c])n2[c]nnn2)=O;303.1476:[C]1[C][C][N][C][C]1[C]N([C][C]O[C])C([C]([c][c])n2[c]nnn2)=O;331.2182:[C]1[C][C][C]2[C]([C][C][C]N2[C]1)[C]N([C])C([C]([c][c][c])n3[c]nnn3)=O;339.2175:[c]1[c][c][c]c([c]1)[C](C([N][C][C]2[C][C][C]N3[C][C][C][C][C]23)=O)n([c][n])[n];342.1693:[c]1[c][c][c]c([c]1)[C](C(N([C][C][O])[C][C]2[C][C][C][N][C]2)=O)n3[c]nnn3 412.2586742640001 CNP0279557 C22H32N6O2 239.126:[C10H16N5O2]+H+;301.1408:[C15H19N5O2]+;302.1441:[C14H20N6O2-2H]+;303.1476:[C14H20N6O2-H]+;331.2182:[C17H24N6O+2H]+H+;339.2175:[C19H25N5O]+;342.1693:[C17H21N6O2]+H+ UHFFFAOYSA LSDQYVGCUAPKNN 145.01650049685566 239.126_2.7;301.1408_999.0;302.1441_168.6;303.1476_20.6;331.2182_2.6;339.2175_2.9;342.1693_2.6 7 16 1526 1526_CNP0279557 0.5525850196646415 0.6520345439022652 InChI=1S/C26H36O4/c1-19(14-15-23-20(2)10-8-16-26(23,3)4)9-6-11-21(18-27)12-7-13-22-17-24(28)30-25(22)29-5/h7,9,12-13,17-18,25H,6,8,10-11,14-16H2,1-5H3 348.0;908.0;960.0;960.0;1060.0;1508.0;1056.0;696.0 2 123.1173:[C]1[C][C]C([C])([C])[C]=C1[C];190.0187:[C]([C]=[C]C1=[C]C(=O)O[C]1[O])=C([C])[C]=O;301.1408:[C]([C][C]C(=[C][C]=[C]C1=[C]C(=O)O[C]1O[C])[C]=O)=C([C])[C][C][C];302.1441:[C]([C][C]C(=[C][C]=[C]C1=[C]C(=O)O[C]1O[C])[C]=O)=C([C])[C][C][C];303.1476:[C]([C][C]C(=[C][C]=[C]C1=[C]C(=O)O[C]1O[C])[C]=O)=C([C])[C][C][C];331.2182:[C]([C][C][C]=[C][C]=[C]C1=[C]C(=O)O[C]1O[C])=C([C])[C][C][C]C([C])([C])[C];339.2175:[C]([C][C][C]=[C][C]=[C][C]=[C]C(=O)[O])=C([C])[C][C]C1=C([C])[C][C][C]C1([C])[C];342.1693:[C]([C][C]C(=[C][C]=[C]C1=[C]C(=O)O[C]1O[C])[C]=O)=C([C])[C][C][C]=C([C])[C] 412.261359632 CNP0434564 C26H36O4 123.1173:[C9H15]+;190.0187:[C10H8O4-2H]+;301.1408:[C18H21O4]+;302.1441:[C18H21O4]+H+;303.1476:[C18H21O4+H]+H+;331.2182:[C21H28O3+2H]+H+;339.2175:[C23H31O2]+;342.1693:[C21H26O4]+ UHFFFAOYSA UKFUINKTZXCESL 144.7650462381071 123.1173_2.6;190.0187_9.4;301.1408_999.0;302.1441_168.6;303.1476_20.6;331.2182_2.6;339.2175_2.9;342.1693_2.6 8 16 1526 1526_CNP0434564 0.6289895287581313 0.6462200168954617 InChI=1S/C24H33N3O3/c1-29-22-9-7-17(8-10-22)23-15-21(27-30-23)13-19-16-25-12-11-18(19)14-24(28)26-20-5-3-2-4-6-20/h7-10,15,18-20,25H,2-6,11-14,16H2,1H3,(H,26,28)/p+1 808.0;958.0;958.0;1058.0;1224.0;1256.0;696.0 2 239.126:[c]1[c]c([c][c][c]1)-c2[c]c([C][C]3[C][N+][C][C][C]3)no2;301.1408:[c]1[c]c([c][c]c1O[C])-c2[c]c([C][C]([C][N+])[C][C]C(=[N])[O])no2;302.1441:[c]1[c]c([c][c]c1O[C])-c2[c]c([C][C]([C][N+])[C][C]C(=[N])[O])no2;303.1476:[c]1[c]c([c][c]c1O[C])-c2[c]c([C][C]([C][N+])[C][C]C(=[N])[O])no2;331.2182:[C]1[C][C][C][C]([C]1)N=C([C][C]2[C][C][N+][C][C]2[C]c3[c]c(-[c][c])on3)[O];339.2175:[C]1[C][C][C][C]([C]1)N=C([C][C]([C])[C][C]c2[c]c(-c3[c][c][c][c][c]3)on2)[O];342.1693:[c]1[c]c([c][c]c1O[C])-c2[c]c([C][C]3[C][N+][C][C][C]3[C]C(=N[C])[O])no2 412.25946836809 CNP0055608 C24H34N3O3+ 239.126:[C15H16N2O-H]+;301.1408:[C16H19N3O3]+;302.1441:[C16H19N3O3]+H+;303.1476:[C16H19N3O3+H]+H+;331.2182:[C19H28N3O2]+H+;339.2175:[C21H24N2O2+2H]+H+;342.1693:[C19H24N3O3]+ UHFFFAOYSA SPZWHAOAONDXGB 143.47410194862968 239.126_2.7;301.1408_999.0;302.1441_168.6;303.1476_20.6;331.2182_2.6;339.2175_2.9;342.1693_2.6 7 16 1526 1526_CNP0055608 0.5506676019133606 0.6308371124934433 InChI=1S/C22H32N6O2/c1-16(29)26-10-12-27(13-11-26)19-14-17(7-8-23-19)20-24-21(30-25-20)18-6-5-9-28(18)15-22(2,3)4/h7-8,14,18H,5-6,9-13,15H2,1-4H3 753.0;1158.0;1058.0;305.0 2 301.1408:[c]1[c]c([c]c(n1)N2[C][C]N([C][C]2)C([C])=O)-c3nc([C][C])on3;302.1441:[c]1[c]c([c]c(n1)N2[C][C]N([C][C]2)C([C])=O)-c3nc([C][N])on3;339.2175:[C]1[C][C]N([C][C]([C])[C])[C]1c2nc(-c3[c][c]nc([c]3)N([C][C])[C][C])no2;342.1693:[C]1[C][C][N][C]1c2nc(-c3[c][c]nc([c]3)N4[C][C]N([C][C]4)C([C])=O)no2 412.258674264 CNP0293626 C22H32N6O2 301.1408:[C15H17N5O2+H]+H+;302.1441:[C14H15N6O2+2H]+H+;339.2175:[C19H26N5O-H]+;342.1693:[C17H21N6O2]+H+ UHFFFAOYSA WIPGCAPKRMXRNV 140.05878156743162 301.1408_999.0;302.1441_168.6;339.2175_2.9;342.1693_2.6 4 16 1526 1526_CNP0293626 0.5427028507232174 0.6305504163391596 InChI=1S/C22H32N6O2/c1-22(2,3)14-28-10-4-5-17(28)21-25-20(26-30-21)16-6-9-24-18(13-16)27-11-7-15(8-12-27)19(23)29/h6,9,13,15,17H,4-5,7-8,10-12,14H2,1-3H3,(H2,23,29) 753.0;1158.0;1101.0;305.0 2 301.1408:[c]1[c]c([c]c(n1)N2[C][C][C]([C][C]2)C(=[N])[O])-c3nc([C][C])on3;302.1441:[c]1[c]c([c]c(n1)N2[C][C][C]([C][C]2)C(=[N])[O])-c3nc([C][N])on3;339.2175:[c]1[c]c([c]c(n1)N2[C][C][C][C][C]2)-c3nc([C]([C])[N][C]C([C])([C])[C])on3;342.1693:[C]1[C][C][N][C]1c2nc(-c3[c][c]nc([c]3)N4[C][C][C]([C][C]4)C(=[N])[O])no2 412.258674264 CNP0265776 C22H32N6O2 301.1408:[C15H17N5O2+H]+H+;302.1441:[C14H15N6O2+2H]+H+;339.2175:[C19H26N5O-H]+;342.1693:[C17H21N6O2]+H+ UHFFFAOYSA APDSKKUQHCXXHJ 139.99512913916797 301.1408_999.0;302.1441_168.6;339.2175_2.9;342.1693_2.6 4 16 1526 1526_CNP0265776 0.5426653297081314 0.6271923886603311 InChI=1S/C26H36O4/c1-6-16(3)26-18(5)23-17(4)14-19-13-15(2)11-12-20(19)24(23)25(29)21(30-26)9-7-8-10-22(27)28/h7-11,14,16,19-21,23-26,29H,5-6,12-13H2,1-4H3,(H,27,28) 1144.0;1144.0;1044.0;1044.0;1044.0;1592.0;796.0;708.0 2 123.1173:[C][C]=C([C])[C][C][C]=[C][C];239.126:[C]([C]=[C][C]([C][O])O[C]([C]([C])[C])[C]=[C])=[C]C([O])=O;301.1408:[C]([C]=[C][C]1[C]([C]2[C]([C])[C][C]=C([C])[C]2C(=[C])[C]O1)[O])=[C]C([O])=O;302.1441:[C]([C]=[C][C]1[C]([C]2[C]([C])[C][C]=C([C])[C]2C(=[C])[C]O1)[O])=[C]C([O])=O;303.1476:[C]([C]=[C][C]1[C]([C][C](C([C])=[C])C(=[C])[C]([C]([C])[C])O1)[O])=[C]C([O])=O;331.2182:[C]([C])[C]([C])[C](C(=[C])[C]1C([C])=[C][C][C]([C])[C]1)O[C][C]=[C][C]=[C]C([O])=O;339.2175:[C]([C]=[C][C]1[C]([C]2[C]3[C][C]=C([C])[C][C]3[C]=C([C])[C]2C(=[C])[C]([C][C])O1)[O])=[C];342.1693:[C]([C]=[C][C]([C]([C]1[C]2[C][C]=C([C])[C][C]2[C]=C([C])[C]1[C]=[C])[O])[O])=[C]C([O])=O 412.261359632 CNP0142057 C26H36O4 123.1173:[C9H13+H]+H+;239.126:[C13H17O4+H]+H+;301.1408:[C18H21O4]+;302.1441:[C18H21O4]+H+;303.1476:[C18H23O4]+;331.2182:[C21H28O3+2H]+H+;339.2175:[C23H29O2+H]+H+;342.1693:[C21H26O4]+ UHFFFAOYSA LBYDPIJWXFEKAF 139.249578099364 123.1173_2.6;239.126_2.7;301.1408_999.0;302.1441_168.6;303.1476_20.6;331.2182_2.6;339.2175_2.9;342.1693_2.6 8 16 1526 1526_CNP0142057 0.6889820144944261 0.6196061313777644 InChI=1S/C26H36O4/c1-6-18(3)24-25(5,30-24)26(29)19(4)16-20-15-17(2)13-14-21(20)22(26)11-9-7-8-10-12-23(27)28/h7-13,16,18,20-22,24,29H,6,14-15H2,1-5H3,(H,27,28) 1144.0;1044.0;1044.0;1044.0;1616.0;796.0;708.0 2 123.1173:[C][C]=C([C])[C][C][C]=[C][C];301.1408:[C](=[C][C]=[C][C]1[C]([C])[C][C]=C([C])C1(C2([C])[C]O2)[O])[C]=[C]C(=O)[O];302.1441:[C](=[C][C]=[C][C]1[C]([C])[C][C]=C([C])C1(C2([C])[C]O2)[O])[C]=[C]C(=O)[O];303.1476:[C](=[C][C]=[C][C]C(C([C])=[C])(C1([C])[C]([C]([C])[C])O1)[O])[C]=[C]C(=O)[O];331.2182:[C]([C])[C]([C])[C][C]([C])C1(C([C])=[C][C][C][C]1[C]=[C][C]=[C][C]=[C]C(=O)[O])[O];339.2175:[C](=[C][C]=[C][C]1[C]2[C][C]=C([C])[C][C]2[C]=C([C])C1(C3([C])[C]([C][C])O3)[O])[C]=[C];342.1693:[C](=[C][C]=[C][C]1[C]2[C][C]=C([C])[C][C]2[C]=C([C])C1([C]([C])[O])[O])[C]=[C]C(=O)[O] 412.261359632 CNP0319245 C26H36O4 123.1173:[C9H13+H]+H+;301.1408:[C18H21O4]+;302.1441:[C18H21O4]+H+;303.1476:[C18H23O4]+;331.2182:[C21H28O3+2H]+H+;339.2175:[C23H29O2+H]+H+;342.1693:[C21H26O4]+ UHFFFAOYSA UMJNSMGAKMOMGN 137.5652733388948 123.1173_2.6;301.1408_999.0;302.1441_168.6;303.1476_20.6;331.2182_2.6;339.2175_2.9;342.1693_2.6 7 16 1526 1526_CNP0319245 0.693673246396447 0.6169440886428861 InChI=1S/C26H36O4/c1-5-18(2)24-20(17-27)16-21-22(14-13-19(3)25(21)30)26(24,4)15-11-9-7-6-8-10-12-23(28)29/h5-12,15-16,19,21-22,24-25,27,30H,13-14,17H2,1-4H3,(H,28,29) 1144.0;1044.0;1044.0;1144.0;1508.0;960.0;696.0 2 123.1173:[C]([C])=C([C])[C][C]([C])[C]=[C];301.1408:[C]([C]=[C][C]=[C]C([O])=O)=[C][C]=[C]C1([C])[C][C]([C]=C([C][O])[C]1)[C][O];302.1441:[C]([C]=[C][C]=[C]C([O])=O)=[C][C]=[C]C1([C])[C][C]([C]=C([C][O])[C]1)[C][O];303.1476:[C]([C]=[C][C]=[C]C([O])=O)=[C][C]=[C]C1([C])[C][C]([C]=C([C][O])[C]1)[C][O];331.2182:[C]([C]=[C][C]=[C]C([O])=O)=[C][C]=[C]C([C])([C]1[C][C][C]([C])[C]([C]1)[O])[C][C][C];339.2175:[C]([C]=[C][C])=[C][C]=[C]C1([C])[C]2[C][C][C]([C])[C]([C]2[C]=C([C][O])[C]1C([C])=[C])[O];342.1693:[C]([C]=[C][C]=[C]C([O])=O)=[C][C]=[C]C1([C])[C]2[C][C][C][C]([C]2[C]=C([C][O])[C]1)[O] 412.261359632 CNP0363516 C26H36O4 123.1173:[C9H13+H]+H+;301.1408:[C18H21O4]+;302.1441:[C18H21O4]+H+;303.1476:[C18H21O4+H]+H+;331.2182:[C21H28O3+2H]+H+;339.2175:[C23H31O2]+;342.1693:[C21H26O4]+ UHFFFAOYSA HQBUFDHCDKVRME 136.97424523584962 123.1173_2.6;301.1408_999.0;302.1441_168.6;303.1476_20.6;331.2182_2.6;339.2175_2.9;342.1693_2.6 7 16 1526 1526_CNP0363516 0.9957306634263519 0.590002784996029 InChI=1S/C26H36O4/c1-15(2)18-14-19-17(11-8-7-10-16(3)27)22(29)24-25(4,5)12-9-13-26(24,6)20(19)23(30)21(18)28/h14-15,24,30H,7-13H2,1-6H3 796.0;1144.0;1244.0;1392.0;1060.0;808.0;696.0 2 123.1173:[C]1[C][C][C]([C])[C]C1([C])[C];301.1408:[C]([C][C]C([C])=O)[C]C1=C2[C]=[C]C(C(=C2C([C])([C])[C]C1=O)[O])=O;302.1441:[C]([C][C]C([C])=O)[C]C1=C2[C]=[C]C(C(=C2C([C])([C])[C]C1=O)[O])=O;303.1476:[C]([C][C]C([C])=O)[C]C1=[C]C(=C([C]=O)[O])C([C])([C][C][C])[C]C1=O;331.2182:[C]([C][C]C([C])=O)[C]C1=C([C])C(=[C][O])C2([C])[C][C][C]C([C])([C])[C]2C1=O;339.2175:[C]([C])[C]C1=C2[C]=C([C]([C])[C])C([C]=C2C3([C])[C][C][C]C([C])([C])[C]3C1=O)=O;342.1693:[C]([C][C]C([C])=O)[C]C1=C2[C]=C([C]([C])[C])C(C(=C2C([C])([C])[C]C1=O)[O])=O 412.261359632 CNP0295481 C26H36O4 123.1173:[C9H16-H]+;301.1408:[C18H19O4+H]+H+;302.1441:[C18H19O4+2H]+H+;303.1476:[C18H22O4]+H+;331.2182:[C21H29O3+H]+H+;339.2175:[C23H29O2+H]+H+;342.1693:[C21H26O4]+ UHFFFAOYSA JHGIEZQSVFKEJE 130.99272308395462 123.1173_2.6;301.1408_999.0;302.1441_168.6;303.1476_20.6;331.2182_2.6;339.2175_2.9;342.1693_2.6 7 16 1526 1526_CNP0295481 0.7220789092915857 0.5488178594961821 InChI=1S/C26H36O4/c1-15(27)30-20-13-17-18-8-7-16-14-29-23(28)21(16)25(18,4)12-9-19(17)26(5)11-6-10-24(2,3)22(20)26/h13,18-20,22H,6-12,14H2,1-5H3 796.0;1392.0;1392.0;1392.0;1668.0;708.0;696.0 2 123.1173:[C]1[C][C][C]([C])[C]C1([C])[C];301.1408:[C]1[C][C]C(=[C][C]([C])OC([C])=O)[C]([C])C1([C])C2=C([C])[C]OC2=O;302.1441:[C]1[C][C]C(=[C][C]([C])OC([C])=O)[C]([C])C1([C])C2=C([C])[C]OC2=O;303.1476:[C]1[C]C=2[C]OC(C2[C]([C])[C]1[C]=[C][C]([C][C]([C])[C])OC([C])=O)=O;331.2182:[C]([C][C][C][O])[C]C1=[C][C]([C]2C([C])([C])[C][C][C]C2([C])[C]1[C])OC([C])=O;339.2175:[C]1[C]C=2[C]OC(C2C3([C])[C][C][C]4C(=[C][C][C]5[C]([C])[C][C][C]C45[C])[C]13)=O;342.1693:[C]1[C]C=2[C]OC(C2C3([C])[C][C][C]4C(=[C][C]([C]C4([C])[C])OC([C])=O)[C]13)=O 412.261359632 CNP0434789 C26H36O4 123.1173:[C9H16-H]+;301.1408:[C18H21O4]+;302.1441:[C18H21O4]+H+;303.1476:[C18H22O4]+H+;331.2182:[C21H31O3]+;339.2175:[C23H30O2]+H+;342.1693:[C21H26O4]+ UHFFFAOYSA UZMAAQCIFZIXAS 121.8488246508802 123.1173_2.6;301.1408_999.0;302.1441_168.6;303.1476_20.6;331.2182_2.6;339.2175_2.9;342.1693_2.6 7 16 1526 1526_CNP0434789 0.8385862043772768 0.5416870341635289 InChI=1S/C26H36O4/c1-17(29)30-16-24(2)11-5-12-26(4)21-10-13-25(3)20(19(21)7-9-23(24)26)8-6-18(14-27)22(25)15-28/h6-7,14-15,20-23H,5,8-13,16H2,1-4H3 1044.0;1492.0;1392.0;1392.0;1144.0;348.0;1492.0 2 123.1173:[C]1[C][C][C]([C])[C]([C])[C]1[C];301.1408:[C]1[C]=C([C]=O)[C]([C]=O)[C]([C])[C]1[C]=[C][C][C][C]([C])[C]OC([C])=O;302.1441:[C]1[C]=C([C]=O)[C]([C]=O)[C]([C])[C]1[C]=[C][C][C][C]([C])[C]OC([C])=O;303.1476:[C]1[C]=C([C]=O)[C]([C]=O)[C]([C])[C]1[C]=[C][C][C][C]([C])[C]OC([C])=O;331.2182:[C]1[C]=C2[C]C([C])([C][C][C]2C3([C])[C][C][C]C([C])([C]O[C]=O)[C]13)[C][C]=O;339.2175:[C]1[C]=C([C]=O)[C]([C]=O)C2([C])[C][C][C]3C(=[C][C][C]4[C]([C])[C][C][C]C34[C])[C]12;342.1693:[C]([C]=C1[C]([C])C([C])([C][C][C]1)[C]([C]=O)C(=[C])[C]=O)[C][C]([C])[C]OC([C])=O 412.261359632 CNP0369945 C26H36O4 123.1173:[C9H15]+;301.1408:[C18H22O4-H]+;302.1441:[C18H22O4]+;303.1476:[C18H22O4]+H+;331.2182:[C21H29O3+H]+H+;339.2175:[C23H31O2]+;342.1693:[C21H27O4-H]+ UHFFFAOYSA TYAAQNFJICIASZ 120.26563512717892 123.1173_2.6;301.1408_999.0;302.1441_168.6;303.1476_20.6;331.2182_2.6;339.2175_2.9;342.1693_2.6 7 16 1526 1526_CNP0369945 0.8583567286764676 0.5404602719793038 InChI=1S/C26H36O4/c1-16(27)30-15-24(2)11-5-12-25(3)20-10-13-26(4)19(18(20)7-9-21(24)25)8-6-17-14-29-23(28)22(17)26/h6-7,19-22H,5,8-15H2,1-4H3 1044.0;1492.0;1392.0;1392.0;1404.0;348.0;1492.0 2 123.1173:[C]1[C][C][C]([C])[C]([C])[C]1[C];301.1408:[C]1[C]=C2[C]OC([C]2[C]([C])[C]1[C]=[C][C][C][C]([C])[C]OC([C])=O)=O;302.1441:[C]1[C]=C2[C]OC([C]2[C]([C])[C]1[C]=[C][C][C][C]([C])[C]OC([C])=O)=O;303.1476:[C]1[C]=C2[C]OC([C]2[C]([C])[C]1[C]=[C][C][C][C]([C])[C]OC([C])=O)=O;331.2182:[C]([C]=[C][C][O])[C]C1=[C][C][C]2C([C])([C][C][C]C2([C])[C]1[C])[C]OC([C])=O;339.2175:[C]1[C]=C2[C]OC([C]2C3([C])[C][C][C]4C(=[C][C][C]5[C]([C])[C][C][C]C45[C])[C]13)=O;342.1693:[C]([C]=C1[C]([C])C([C])([C][C][C]1)[C]2C(=[C])[C]OC2=O)[C][C]([C])[C]OC([C])=O 412.261359632 CNP0430626 C26H36O4 123.1173:[C9H15]+;301.1408:[C18H22O4-H]+;302.1441:[C18H22O4]+;303.1476:[C18H22O4]+H+;331.2182:[C21H30O3]+H+;339.2175:[C23H31O2]+;342.1693:[C21H27O4-H]+ UHFFFAOYSA KBLMWKUJRWQIBA 119.9932687533674 123.1173_2.6;301.1408_999.0;302.1441_168.6;303.1476_20.6;331.2182_2.6;339.2175_2.9;342.1693_2.6 7 16 1526 1526_CNP0430626 0.7519375636041133 0.5399310011941477 InChI=1S/C26H36O4/c1-16(27)30-15-24(2)11-5-12-25(3)20-10-13-26(4)19(18(20)7-9-21(24)25)8-6-17-14-29-23(28)22(17)26/h7,19-21H,5-6,8-15H2,1-4H3 1044.0;1492.0;1392.0;1392.0;1668.0;348.0;1392.0 2 123.1173:[C]1[C][C][C]([C])[C]([C])[C]1[C];301.1408:[C]1[C]C=2[C]OC(C2[C]([C])[C]1[C]=[C][C][C][C]([C])[C]OC([C])=O)=O;302.1441:[C]1[C]C=2[C]OC(C2[C]([C])[C]1[C]=[C][C][C][C]([C])[C]OC([C])=O)=O;303.1476:[C]1[C]C=2[C]OC(C2[C]([C])[C]1[C]=[C][C][C][C]([C])[C]OC([C])=O)=O;331.2182:[C]([C][C][C][O])[C]C1=[C][C][C]2C([C])([C][C][C]C2([C])[C]1[C])[C]OC([C])=O;339.2175:[C]1[C]C=2[C]OC(C2C3([C])[C][C][C]4C(=[C][C][C]5[C]([C])[C][C][C]C45[C])[C]13)=O;342.1693:[C]1[C]=C2[C]C([C])([C][C][C]2[C]([C])[C]1[C]([C])[C]OC([C])=O)C3=[C][C]OC3=O 412.261359632 CNP0433863 C26H36O4 123.1173:[C9H15]+;301.1408:[C18H22O4-H]+;302.1441:[C18H22O4]+;303.1476:[C18H22O4]+H+;331.2182:[C21H31O3]+;339.2175:[C23H31O2]+;342.1693:[C21H26O4]+ UHFFFAOYSA RYESOEGRPGIGRS 119.8757597802583 123.1173_2.6;301.1408_999.0;302.1441_168.6;303.1476_20.6;331.2182_2.6;339.2175_2.9;342.1693_2.6 7 16 1526 1526_CNP0433863 0.8909658173130374 0.532844148933803 InChI=1S/C26H36O4/c1-5-17(2)25-26(4,30-25)24-18(3)14-20-15-19(16-27)12-13-21(20)22(24)10-8-6-7-9-11-23(28)29/h6-12,14,17,20-22,24-25,27H,5,13,15-16H2,1-4H3,(H,28,29) 1504.0;1404.0;1404.0;1492.0;796.0;708.0 2 301.1408:[C](=[C][C]=[C][C]([C]1[C][C]=C([C][C]1)[C][O])[C][C]([C])[O])[C]=[C]C(=O)[O];302.1441:[C](=[C][C]=[C][C]([C]1[C][C]=C([C][C]1)[C][O])[C][C]([C])[O])[C]=[C]C(=O)[O];303.1476:[C](=[C][C]=[C][C]([C]1[C][C]=C([C][C]1)[C][O])[C][C]([C])[O])[C]=[C]C(=O)[O];331.2182:[C]([C])[C]([C])[C]1C([C])([C](C([C])=[C][C][C])[C][C]=[C][C]=[C][C]=[C]C(=O)[O])O1;339.2175:[C](=[C][C]=[C][C]1[C]2[C][C]=C([C][C]2[C]=C([C])[C]1C3([C])[C]([C][C])O3)[C][O])[C]=[C];342.1693:[C](=[C][C]=[C][C]1[C]2[C][C]=C([C][C]2[C]=C([C])[C]1[C]([C])[O])[C][O])[C]=[C]C(=O)[O] 412.261359632 CNP0192891 C26H36O4 301.1408:[C18H22O4-H]+;302.1441:[C18H22O4]+;303.1476:[C18H22O4]+H+;331.2182:[C21H29O3+H]+H+;339.2175:[C23H29O2+H]+H+;342.1693:[C21H26O4]+ UHFFFAOYSA YSJJFYALBLUMAV 118.30233318078476 301.1408_999.0;302.1441_168.6;303.1476_20.6;331.2182_2.6;339.2175_2.9;342.1693_2.6 6 16 1526 1526_CNP0192891 0.7220819327075987 0.5301822905164544 InChI=1S/C26H36O4/c1-23-10-5-11-25(3,22(28)29)20(23)8-12-24(2)19(23)9-13-26(4)21(24)15-16-14-17(27)6-7-18(16)30-26/h6-7,14,19-21,27H,5,8-13,15H2,1-4H3,(H,28,29) 1044.0;1492.0;1392.0;1392.0;1672.0;796.0;1756.0 2 123.1173:[C]1[C][C][C]([C])[C]([C])[C]1[C];301.1408:[c]1[c]c([c]c2[C][C]([C]([C])[C][C][C][C]([C])C(=O)[O])[C]([C])Oc12)[O];302.1441:[c]1[c]c([c]c2[C][C]([C]([C])[C][C][C][C]([C])C(=O)[O])[C]([C])Oc12)[O];303.1476:[c]1[c]c([c]c2[C][C]([C]([C])[C][C][C][C]([C])C(=O)[O])[C]([C])Oc12)[O];331.2182:[C]1[C][C]C([C])([C]2[C][C]C3([C])[C]([C][C]C4([C])[C]3[C][c][c]O4)[C]12)C(=O)[O];339.2175:[c]1[c]c([c]c2[C][C]3C4([C])[C][C][C]C([C])([C][C][C])[C]4[C][C]C3([C])Oc12)[O];342.1693:[C]([C][C][C]([C])C(=O)[O])C1([C])[C][C][C]C2([C])[C]1[C]c([c]c([c])[O])c([c])O2 412.261359632 CNP0193518 C26H36O4 123.1173:[C9H14]+H+;301.1408:[C18H22O4-H]+;302.1441:[C18H22O4]+;303.1476:[C18H22O4]+H+;331.2182:[C21H29O3+H]+H+;339.2175:[C23H32O2-H]+;342.1693:[C21H27O4-H]+ UHFFFAOYSA SSYYQRHNVQFDDJ 117.71134600001274 123.1173_2.6;301.1408_999.0;302.1441_168.6;303.1476_20.6;331.2182_2.6;339.2175_2.9;342.1693_2.6 7 16 1526 1526_CNP0193518 0.5258335825380847 0.5300131432722797 InChI=1S/C26H36O4/c1-15-13-20(29)30-26(15)12-11-24(5)18(26)14-16(27)21-23(4)9-8-19(28)22(2,3)17(23)7-10-25(21,24)6/h14-15,17,21H,7-13H2,1-6H3 1439.0;1492.0;1392.0;1392.0;1392.0;1056.0;1392.0 2 123.1173:[C]1[C][C]C([C])([C])[C][C]1[C];301.1408:[C]1[C]C(C([C])([C])[C]C1([C])[C]C([C]=[C][C]2[C]([C])[C]C(=O)O2)=O)=O;302.1441:[C]1[C]C(C([C])([C])[C]C1([C])[C]C([C]=[C][C]2[C]([C])[C]C(=O)O2)=O)=O;303.1476:[C]1[C]C(C([C])([C])[C]C1([C])[C]C([C]=[C][C]2[C]([C])[C]C(=O)O2)=O)=O;331.2182:[C]([C][C]C([C])([C])C([C])=O)[C]([C])C1([C])[C][C]C2([C]([C])[C]C(=O)O2)C1=[C];339.2175:[C]1[C]C(C([C])([C])[C]2[C][C]C3([C])[C](C([C]=C4C3([C])[C][C][C]4[C])=O)C12[C])=O;342.1693:[C]([C][C]=O)C1([C])[C][C][C]C2([C])[C]1C([C]=C([C]2[C])[C]3[C]([C])[C]C(=O)O3)=O 412.261359632 CNP0416002 C26H36O4 123.1173:[C9H14]+H+;301.1408:[C18H22O4-H]+;302.1441:[C18H22O4]+;303.1476:[C18H22O4]+H+;331.2182:[C21H30O3]+H+;339.2175:[C23H31O2]+;342.1693:[C21H26O4]+ UHFFFAOYSA TUVXZFRJBJGPCX 117.67379184149002 123.1173_2.6;301.1408_999.0;302.1441_168.6;303.1476_20.6;331.2182_2.6;339.2175_2.9;342.1693_2.6 7 16 1526 1526_CNP0416002 0.8401100952899642 0.5264930496498327 InChI=1S/C26H36O4/c1-23-11-7-20-24(2)9-4-10-26(20,15-29-22(24)28)19(23)8-12-25(3)21(23)14-16-13-17(27)5-6-18(16)30-25/h5-6,13,19-22,27-28H,4,7-12,14-15H2,1-3H3 1492.0;1392.0;1392.0;1672.0;1144.0;1392.0 2 301.1408:[c]1[c]c([c]c2[C][C]3[C]([C])[C]([C][C]C3([C])Oc12)[C][C]O[C][O])[O];302.1441:[c]1[c]c([c]c2[C][C]3[C]([C])[C]([C][C]C3([C])Oc12)[C][C]O[C][O])[O];303.1476:[c]1[c]c([c]c2[C][C]3[C]([C])[C]([C][C]C3([C])Oc12)[C][C]O[C][O])[O];331.2182:[C]1[C][C]C23[C]O[C](C1([C])[C]3[C][C][C]4[C]2[C][C]C5([C])[C]4[C][c][c]O5)[O];339.2175:[c]1[c]c([c]c2[C][C]3[C]4[C][C][C]5[C]([C])[C][C][C][C]5[C]4[C][C]C3([C])Oc12)[O];342.1693:[c]1[c]c([c]c2[C][C]3[C]([C])[C]([C][C]C3([C])Oc12)[C]4[C]O[C]([C]([C])[C]4)[O])[O] 412.261359632 CNP0078694 C26H36O4 301.1408:[C18H22O4-H]+;302.1441:[C18H22O4]+;303.1476:[C18H22O4]+H+;331.2182:[C21H29O3+H]+H+;339.2175:[C23H29O2+H]+H+;342.1693:[C21H26O4]+ UHFFFAOYSA CZBILTFRGJCVGE 116.89225883717054 301.1408_999.0;302.1441_168.6;303.1476_20.6;331.2182_2.6;339.2175_2.9;342.1693_2.6 6 16 1526 1526_CNP0078694 0.519340884439342 0.5162408933330545 InChI=1S/C22H32N6O2/c1-17-23-24-25-28(17)21-11-4-3-9-19(21)22(29)27(14-15-30-2)16-18-8-7-13-26-12-6-5-10-20(18)26/h3-4,9,11,18,20H,5-8,10,12-16H2,1-2H3 696.0;1582.0;1123.0;1001.0 2 301.1408:[c]1[c][c]c(c([c]1)-n2c([C])nnn2)C(N([C][C]O[C])[C][C][C])=O;331.2182:[c]1[c][c]c(c([c]1)-[n])C(N([C][C][O])[C][C]2[C][C][C]N3[C][C][C][C][C]23)=O;339.2175:[c]1[c][c]c(c([c]1)-n(c([C])[n])[n])C([N][C][C]2[C][C][C]N3[C][C][C][C][C]23)=O;342.1693:[c]1[c][c]c(c([c]1)-n2[c]nnn2)C(N([C][C]O[C])[C][C]3[C][C][C][N][C]3)=O 412.258674264 CNP0180733 C22H32N6O2 301.1408:[C15H19N5O2]+;331.2182:[C19H26N3O2+2H]+H+;339.2175:[C19H25N5O]+;342.1693:[C17H21N6O2]+H+ UHFFFAOYSA BGSWAJQPVBIKKV 114.61606979608632 301.1408_999.0;331.2182_2.6;339.2175_2.9;342.1693_2.6 4 16 1526 1526_CNP0180733 0.5085116373464581 0.5162408933330545 InChI=1S/C22H32N6O2/c1-17-23-24-25-28(17)20-10-8-18(9-11-20)22(29)27(14-15-30-2)16-19-6-5-13-26-12-4-3-7-21(19)26/h8-11,19,21H,3-7,12-16H2,1-2H3 696.0;1582.0;1123.0;1001.0 2 301.1408:[c]1[c]c([c][c]c1-n2c([C])nnn2)C(N([C][C]O[C])[C][C][C])=O;331.2182:[C]1[C][C][C]2[C]([C][C][C]N2[C]1)[C]N([C][C][O])C(c3[c][c]c([c][c]3)-[n])=O;339.2175:[C]1[C][C][C]2[C]([C][C][C]N2[C]1)[C][N]C(c3[c][c]c([c][c]3)-n(c([C])[n])[n])=O;342.1693:[C]1[C][C][N][C][C]1[C]N([C][C]O[C])C(c2[c][c]c([c][c]2)-n3[c]nnn3)=O 412.258674264 CNP0411674 C22H32N6O2 301.1408:[C15H19N5O2]+;331.2182:[C19H26N3O2+2H]+H+;339.2175:[C19H25N5O]+;342.1693:[C17H21N6O2]+H+ UHFFFAOYSA MZOYLBUDHGTLRV 114.61606979608632 301.1408_999.0;331.2182_2.6;339.2175_2.9;342.1693_2.6 4 16 1526 1526_CNP0411674 0.5093006715934794 0.5155519431192163 InChI=1S/C22H32N6O2/c1-30-14-13-27(16-20-5-4-12-26-11-3-2-6-21(20)26)22(29)19-9-7-18(8-10-19)15-28-17-23-24-25-28/h7-10,17,20-21H,2-6,11-16H2,1H3 696.0;1775.0;1123.0;1013.0 2 301.1408:[c]1[c]c([c][c]c1C(N([C][C]O[C])[C][C][C])=O)[C]n2[c]nnn2;331.2182:[C]1[C][C][N][C]([C][C])[C]1[C]N([C][C]O[C])C(c2[c][c]c([c][c]2)[C][n])=O;339.2175:[C]1[C][C][C]2[C]([C][C][C]N2[C]1)[C][N]C(c3[c][c]c([c][c]3)[C]n([c][n])[n])=O;342.1693:[C]1[C][C][N][C][C]1[C]N([C][C][O])C(c2[c][c]c([c][c]2)[C]n3[c]nnn3)=O 412.258674264 CNP0411839 C22H32N6O2 301.1408:[C15H19N5O2]+;331.2182:[C19H27N3O2+H]+H+;339.2175:[C19H25N5O]+;342.1693:[C17H21N6O2]+H+ UHFFFAOYSA FPAIKKOANXNREN 114.46310871374068 301.1408_999.0;331.2182_2.6;339.2175_2.9;342.1693_2.6 4 16 1526 1526_CNP0411839 0.5076047231781786 0.4892617051362449 InChI=1S/C23H33N5S/c1-16(2)13-24-23(29)25-14-19-11-18-9-10-28(19)15-20(18)22-12-21(26-27(22)3)17-7-5-4-6-8-17/h4-8,12,16,18-20H,9-11,13-15H2,1-3H3,(H2,24,25,29)/p+1 1326.0;1729.0;1629.0;1529.0;2450.0;710.0 2 239.126:[C]1[C][C]2[C][C]([C][N]C(=[N+])[S])N1[C][C]2[c]n[C];301.1408:[C]1[C][C]2[C][C]([C][N]C(=[N+])[S])N1[C][C]2c3[c]c(-[c][c])nn3[C];302.1441:[C]1[C][C]2[C][C]([C][N]C(=[N+])[S])N1[C][C]2c3[c]c(-[c][c])nn3[C];303.1476:[C]1[C][C]2[C][C]([C][N]C(=[N+])[S])N1[C][C]2c3[c]c(-[c][c])nn3[C];331.2182:[c]([c])[c]-[c][c][c][C]1[C]N2[C][C][C]1[C][C]2[C][N]C(=[N+][C][C]([C])[C])[S];342.1693:[c]1[c][c][c]c([c]1)-c2[c]c([C]3[C]N4[C][C][C]3[C][C]4[C][N]C(=[N+])[S])nn2 412.25294350809 CNP0171204 C23H34N5S+ 239.126:[C11H19N4S]+;301.1408:[C15H21N5S-2H]+;302.1441:[C15H21N5S-H]+;303.1476:[C15H21N5S]+;331.2182:[C19H28N3S]+H+;342.1693:[C18H22N5S+H]+H+ UHFFFAOYSA GXDXEYZVXXJDSJ 108.62613649684204 239.126_2.7;301.1408_999.0;302.1441_168.6;303.1476_20.6;331.2182_2.6;342.1693_2.6 6 16 1526 1526_CNP0171204 0.4951479101442858 0.3523024547394008 InChI=1S/C22H32N6O2/c1-26(2)12-18-13-28(25-24-18)14-19-10-16-8-9-27(19)15-20(16)22(29)23-11-17-6-4-5-7-21(17)30-3/h4-7,13,16,19-20H,8-12,14-15H2,1-3H3,(H,23,29) 908.0;1672.0;1224.0;908.0 2 239.126:[c]1[c][c]c([C]N=C([C]2[C]N3[C][C][C]2[C][C]3)[O])[c][c]1;301.1408:[C]1[C][C]2[C][C]([C]n3[c][c]nn3)N1[C][C]2C(=N[C][c][c]O[C])[O];331.2182:[C]1[C][C]2[C][C]([C]n3[c]c([C]N([C])[C])nn3)N1[C][C]2C(=N[C][c][c])[O];339.2175:[c]1[c][c]c([C]N=[C][C]2[C]N3[C][C][C]2[C][C]3[C]n4[c][c]nn4)c([c]1)O[C] 412.2586742640001 CNP0011601 C22H32N6O2 239.126:[C15H17N2O-2H]+;301.1408:[C15H20N5O2-H]+;331.2182:[C17H26N6O]+H+;339.2175:[C19H22N5O+2H]+H+ UHFFFAOYSA QPNKSAQUSPIJEX 78.21837297901297 239.126_2.7;301.1408_999.0;331.2182_2.6;339.2175_2.9 4 16 1526 1526_CNP0011601 0.45136919388701446 0.1812621989200317 InChI=1S/C26H36O4/c1-18-13-14-22(29-19(2)27)25(5)23(16-21-17-26(18,25)30-24(21,3)4)28-15-9-12-20-10-7-6-8-11-20/h6-12,18,21-23H,13-17H2,1-5H3 1056.0;2120.0;2020.0;1584.0;708.0;1044.0 2 239.126:C([C])(=O)O[C]C1([C])[C]([C][C]2[C][C]1OC2([C])[C])[O];302.1441:[C](=[C][C]O[C]1[C][C]2[C][C](C1([C])[C]OC([C])=O)OC2([C])[C])[c][c];303.1476:[C](=[C][C]O[C]1[C][C]2[C][C](C1([C])[C]OC([C])=O)OC2([C])[C])[c][c];331.2182:[c]([c])[c][C]=[C][C]O[C]1[C][C]2[C]C3([C]([C])[C][C][C](C13[C])[O])OC2([C])[C];339.2175:[c]1[c][c][c]c([c]1)[C]=[C][C]O[C]2[C][C]3[C]C4([C][C][C][C]C24[C])OC3([C])[C];342.1693:[c]1[c][c][c]c([c]1)[C]=[C][C]O[C]2[C][C]3[C][C](C2([C])[C]O[C]=O)OC3([C])[C] 412.261359632 CNP0078354 C26H36O4 239.126:[C13H19O4]+;302.1441:[C18H24O4-2H]+;303.1476:[C18H24O4-H]+;331.2182:[C21H30O3]+H+;339.2175:[C23H30O2]+H+;342.1693:[C21H25O4]+H+ UHFFFAOYSA MJGSNPALXVHNAT 40.243927033124464 239.126_2.7;302.1441_168.6;303.1476_20.6;331.2182_2.6;339.2175_2.9;342.1693_2.6 6 16 1526 1526_CNP0078354 0.43399442778028346 0.0670038496974653 InChI=1S/C26H36O4/c1-7-17(2)21(27)30-20-10-12-24(4)18(25(20,5)22(28)29-6)9-13-26-15-14-23(3,16-26)11-8-19(24)26/h7-8,14-15,18,20H,9-13,16H2,1-6H3 1492.0;1044.0;460.0;696.0;696.0 2 123.1173:[C]([C])[C]1[C]=[C]C([C])([C])[C]1;239.126:[C]1[C][C](C([C])([C]([C][C])[C]1[C])C(=O)O[C])O[C]=O;331.2182:[C]1[C]=C2C3([C])[C][C][C](C([C])([C]3[C][C]C42[C]=[C]C1([C])[C]4)C(=O)O[C])[O];339.2175:[C]1[C]=C2C3([C])[C][C][C]([C]([C])[C]3[C][C]C42[C]=[C]C1([C])[C]4)OC(C([C])=[C])=O;342.1693:[C]1[C]=C2C3([C])[C][C][C](C([C])([C]3[C][C]C42[C]=[C][C]1[C]4)C(=O)O[C])O[C]=O 412.261359632 CNP0169470 C26H36O4 123.1173:[C9H13+H]+H+;239.126:[C13H19O4]+;331.2182:[C21H29O3+H]+H+;339.2175:[C23H30O2]+H+;342.1693:[C21H26O4]+ UHFFFAOYSA PJWZGQUXXYMDML 14.87622931989731 123.1173_2.6;239.126_2.7;331.2182_2.6;339.2175_2.9;342.1693_2.6 5 16 1526 1526_CNP0169470 0.523664831393917 0.0494642689464516 InChI=1S/C22H32N6O2/c1-26-11-10-24-20(26)14-25-19-8-4-7-18(12-21(29)27(2)16-19)22(30)28(3)15-17-6-5-9-23-13-17/h5-6,9-11,13,18-19,25H,4,7-8,12,14-16H2,1-3H3 348.0;1058.0;2120.0 2 331.2182:[c]1[c][c]n[c]c1[C]N([C])C([C]2[C][C][C][C]([C]N([C])C([C]2)=O)[N][C])=O;339.2175:[c]1[c][c]n[c]c1[C]N([C])C([C]([C][C][C][C]([C])[N][C]c2n[c][c]n2)[C])=O;342.1693:[c]1[c]nc([C][N][C][C]N([C])C([C][C]C(N([C])[C][c][c]n[c])=O)=O)n1[C] 412.258674264 CNP0055005 C22H32N6O2 331.2182:[C18H27N4O2]+;339.2175:[C19H26N5O-H]+;342.1693:[C17H24N6O2-2H]+ UHFFFAOYSA MDLUKUFLIFHNIX 10.982082541689024 331.2182_2.6;339.2175_2.9;342.1693_2.6 3 16 1526 1526_CNP0055005 0.35321514436909746 0.0494642689464516 InChI=1S/C22H32N6O2/c1-26-16-20(24-12-18-13-25-28(3)15-18)8-4-7-19(10-21(26)29)22(30)27(2)14-17-6-5-9-23-11-17/h5-6,9,11,13,15,19-20,24H,4,7-8,10,12,14,16H2,1-3H3 348.0;1058.0;2120.0 2 331.2182:[c]1[c][c]n[c]c1[C]N([C])C([C]2[C][C][C][C]([C]N([C])C([C]2)=O)[N][C])=O;339.2175:[c]1[c][c]n[c]c1[C][N]C([C]([C][C][C][C]([C])[N][C]c2[c]nn([C])[c]2)[C])=O;342.1693:[c]([c]n[c])[C]N([C])C([C][C]C(N([C])[C][C][N][C]c1[c]nn([C])[c]1)=O)=O 412.258674264 CNP0355151 C22H32N6O2 331.2182:[C18H27N4O2]+;339.2175:[C19H26N5O-H]+;342.1693:[C17H24N6O2-2H]+ UHFFFAOYSA BZDGBVLQPXNAEF 10.982082541689024 331.2182_2.6;339.2175_2.9;342.1693_2.6 3 16 1526 1526_CNP0355151 0.35287854558441606 0.0480797293602406 InChI=1S/C26H36O4/c1-15(13-27)22-20(30-17(3)28)12-24(5)21-7-6-18-16(2)19(29)8-9-25(18)14-26(21,25)11-10-23(22,24)4/h8-9,13,15-16,18,20-22H,6-7,10-12,14H2,1-5H3 696.0;708.0;1492.0 2 331.2182:[C]1[C][C][C]2[C]C32[C][C]C4([C])[C]([C]([C])[C]=O)[C]([C]C4([C])[C]13)OC([C])=O;339.2175:[C]1[C][C]2[C]([C])C([C]=[C]C32[C]C43[C][C]C5([C])[C]([C][C]=O)[C][C]C5([C])[C]14)=O;342.1693:[C](=[C][C]=O)[C]1[C]C1([C])[C]C2([C])[C][C]([C]([C]([C])[C]=O)C2([C])[C])OC([C])=O 412.261359632 CNP0079869 C26H36O4 331.2182:[C21H30O3]+H+;339.2175:[C23H30O2]+H+;342.1693:[C21H27O4-H]+ UHFFFAOYSA GLICCCSLJVUODG 10.674686347590498 331.2182_2.6;339.2175_2.9;342.1693_2.6 3 16 1526 1526_CNP0079869 0.7634292410659828 0.0459031367449085 InChI=1S/C26H36O4/c1-23(2)19-13-21(28)26(5)17-7-6-16(15-12-22(29)30-14-15)24(17,3)10-8-18(26)25(19,4)11-9-20(23)27/h7,9,11,15-16,18-19,21,28H,6,8,10,12-14H2,1-5H3 1592.0;1060.0;796.0;1492.0 2 123.1173:[C]1[C][C][C]([C])C(=[C])[C]1[C];331.2182:[C]=1[C][C]([C]2[C]C(=O)O[C]2)C3([C])[C][C][C]4C([C])([C])[C][C][C](C4([C])C13)[O];339.2175:[C]=1[C][C]([C])C2([C])[C][C][C]3C4([C])[C]=[C]C(C([C])([C])[C]4[C][C](C3([C])C12)[O])=O;342.1693:[C]1[C][C]([C]([C])[C]=[C][C]=O)C([C])(C(=[C])C1([C])[C]([C])[C]2[C]C(=O)O[C]2)[C][O] 412.261359632 CNP0132101 C26H36O4 123.1173:[C9H12+2H]+H+;331.2182:[C21H29O3+H]+H+;339.2175:[C23H32O2-H]+;342.1693:[C21H27O4-H]+ UHFFFAOYSA FXSJHUUWDXXTPT 10.191438130840648 123.1173_2.6;331.2182_2.6;339.2175_2.9;342.1693_2.6 4 16 1526 1526_CNP0132101 0.7969550720660756 0.0448039849210493 InChI=1S/C26H36O4/c1-23-10-8-19(27)26(4)18-7-11-24(2)16(15-9-12-29-13-15)5-6-17(24)25(18,3)22(28)20(21(23)26)30-14-23/h6,9,12-13,16,18-22,27-28H,5,7-8,10-11,14H2,1-4H3 1592.0;696.0;1392.0;1504.0 2 123.1173:[C]1[C][C][C]([C])C(=[C])[C]1[C];331.2182:[C]=1[C][C]C2([C])[C][C][C]3C([C])(C12)[C]([C]4[C]5[C]([C][C][C](C35[C])[O])[C]O4)[O];339.2175:[C]1[C][C](C([C])([C]2[C][C]C([C])([C]([C])c3[c][c]o[c]3)C(=[C])[C]2[C])[C][C]1[C])[O];342.1693:[C]1[C][C]2C([C])(C(=[C])C1([C])[C]([C])c3[c][c]o[c]3)[C]([C]([C]C2([C])[C][O])[O])[O] 412.261359632 CNP0079309 C26H36O4 123.1173:[C9H12+2H]+H+;331.2182:[C21H30O3]+H+;339.2175:[C23H31O2]+;342.1693:[C21H27O4-H]+ UHFFFAOYSA LZBMDSMLVLGIEW 9.947403875153226 123.1173_2.6;331.2182_2.6;339.2175_2.9;342.1693_2.6 4 16 1526 1526_CNP0079309 0.3916821835358495 0.0443277092996676 InChI=1S/C26H36O4/c1-23(2)19-13-21(28)26(5)17-7-6-16(15-12-22(29)30-14-15)24(17,3)10-8-18(26)25(19,4)11-9-20(23)27/h7,15-16,18-19H,6,8-14H2,1-5H3 1439.0;1392.0;796.0;1492.0 2 123.1173:[C]1[C][C]C([C])([C])[C][C]1[C];331.2182:[C]=1[C][C]([C]2[C]C(=O)O[C]2)C([C])([C][C][C][C]([C])[C][C]C([C]([C])[C])=O)[C]1;339.2175:[C]=1[C][C]([C])C2([C])[C][C][C]3C4([C])[C][C]C(C([C])([C])[C]4[C]C(C3([C])C12)=O)=O;342.1693:[C]1[C][C]([C]([C])[C][C][C]=O)C([C])(C(=[C])C1([C])[C]([C])[C]2[C]C(=O)O[C]2)[C]=O 412.261359632 CNP0131246 C26H36O4 123.1173:[C9H14]+H+;331.2182:[C21H30O3]+H+;339.2175:[C23H32O2-H]+;342.1693:[C21H27O4-H]+ UHFFFAOYSA MBJLOOMSTRIRSW 9.841660915679388 123.1173_2.6;331.2182_2.6;339.2175_2.9;342.1693_2.6 4 16 1526 1526_CNP0131246 0.6850870820022958 0.0438183175493038 InChI=1S/C26H36O4/c1-15(8-9-24(28)30-7)10-16(2)11-23-22(14-19(5)27)17(3)12-21-13-18(4)26(29)20(6)25(21)23/h8-12,18-20,23,25,27H,13-14H2,1-7H3 1639.0;1308.0;696.0;2120.0 2 123.1173:[C]1([C])[C]C(=[C])[C][C]([C])[C]1;331.2182:[C](=[C]C([C])=[C]C([C])=[C][C](C([C][C]([C])[O])=C([C])[C])[C][C][C])C(=O)O[C];339.2175:[C]=[C][C]=[C]C([C])=[C][C]1C([C][C]([C])[O])=C([C])[C]=C2[C][C]([C])C([C]([C])[C]21)=O;342.1693:[C](=[C]C([C])=[C]C([C])=[C][C]([C][C][C]([C])[O])[C][C][C][C]([C])[C]=O)C(=O)O[C] 412.261359632 CNP0073170 C26H36O4 123.1173:[C9H12+2H]+H+;331.2182:[C21H30O3]+H+;339.2175:[C23H30O2]+H+;342.1693:[C21H28O4-2H]+ UHFFFAOYSA CJDQRZHRJWJAGG 9.72856549614318 123.1173_2.6;331.2182_2.6;339.2175_2.9;342.1693_2.6 4 16 1526 1526_CNP0073170 0.6355929549219969 0.0421659793455882 InChI=1S/C26H36O4/c27-20-24(23-11-7-8-12-23)13-5-1-3-9-21(10-4-2-6-14-26(29)30)19-22-15-17-25(28)18-16-22/h2,4,7,11,15-18,20-21,23-24,28H,1,3,5-6,8-10,12-14,19H2,(H,29,30) 696.0;1144.0;348.0 2 123.1173:[C]([C])[C][C][C]1[C]=[C][C][C]1;331.2182:[C]([C][C][C][C][C])[C][C]([C][C]=[C][C][C]C(=O)[O])[C]c1[c][c]c([c][c]1)[O];339.2175:[C]([C][C][C][C]([C]=O)[C]1[C]=[C][C][C]1)[C][C]([C][C]=[C])[C]c2[c][c]c([c][c]2)[O] 412.261359632 CNP0089416 C26H36O4 123.1173:[C9H14]+H+;331.2182:[C21H29O3+H]+H+;339.2175:[C23H31O2]+ UHFFFAOYSA MQBWZOLUCQBWDP 9.36171251465798 123.1173_2.6;331.2182_2.6;339.2175_2.9 3 16 1526 1526_CNP0089416 0.4321863592547777 0.0389065479798737 InChI=1S/C26H36O4/c1-19(9-6-10-20(2)12-8-14-23-15-16-29-18-23)11-7-13-21(3)17-24-25(28-5)22(4)26(27)30-24/h9,12,15-18,21H,6-8,10-11,13-14H2,1-5H3 696.0;348.0;1584.0 2 123.1173:[C]([C][C]C([C])=[C])=C([C])[C];331.2182:[C]([C][C]C([C])=[C][C])=C([C])[C][C][C][C]([C])[C]=C1C(=C([C])C(=O)O1)O[C];339.2175:[C]([C][C]C([C])=[C][C][C][c][c])=C([C])[C][C][C][C]([C])[C]=C1[C]=C([C])C(=O)O1 412.261359632 CNP0152499 C26H36O4 123.1173:[C9H14]+H+;331.2182:[C21H31O3]+;339.2175:[C23H30O2]+H+ UHFFFAOYSA BIHGKHBYUFVWCB 8.638051879220356 123.1173_2.6;331.2182_2.6;339.2175_2.9 3 16 1526 1526_CNP0152499 0.3791283098178253 0.0389065479798737 InChI=1S/C26H36O4/c1-19(9-6-10-20(2)12-8-14-23-15-16-29-18-23)11-7-13-21(3)17-24-25(28-5)22(4)26(27)30-24/h10-11,15-18,21H,6-9,12-14H2,1-5H3 696.0;348.0;1584.0 2 123.1173:[C]([C][C]=C([C])[C])C([C])=[C];331.2182:[C]([C][C]=C([C])[C][C])C([C])=[C][C][C][C]([C])[C]=C1C(=C([C])C(=O)O1)O[C];339.2175:[C]([C][C]=C([C])[C][C][C][c][c])C([C])=[C][C][C][C]([C])[C]=C1[C]=C([C])C(=O)O1 412.261359632 CNP0164669 C26H36O4 123.1173:[C9H14]+H+;331.2182:[C21H31O3]+;339.2175:[C23H30O2]+H+ UHFFFAOYSA XISQJZUEXCAZSO 8.638051879220356 123.1173_2.6;331.2182_2.6;339.2175_2.9 3 16 1526 1526_CNP0164669 0.37110806886065034 0.0389065479798737 InChI=1S/C26H36O4/c1-19(9-6-10-20(2)12-8-14-23-15-16-29-18-23)11-7-13-21(3)17-24-25(28-5)22(4)26(27)30-24/h11-12,15-18,21H,6-10,13-14H2,1-5H3 696.0;348.0;1584.0 2 123.1173:[C]([C][C]C([C])=[C])C([C])=[C];331.2182:[C]([C][C]C([C])=[C][C])C([C])=[C][C][C][C]([C])[C]=C1C(=C([C])C(=O)O1)O[C];339.2175:[C]([C][C]C([C])=[C][C][C][c][c])C([C])=[C][C][C][C]([C])[C]=C1[C]=C([C])C(=O)O1 412.261359632 CNP0179810 C26H36O4 123.1173:[C9H14]+H+;331.2182:[C21H31O3]+;339.2175:[C23H30O2]+H+ UHFFFAOYSA XSQCUPIVRSNKHU 8.638051879220356 123.1173_2.6;331.2182_2.6;339.2175_2.9 3 16 1526 1526_CNP0179810 0.37798007714654897 0.0381102236751725 InChI=1S/C26H36O4/c1-25(21-26(2)23(29-30-25)20-24(27)28-26)19-15-10-8-6-4-3-5-7-9-12-16-22-17-13-11-14-18-22/h7,9,11-14,16-18,23H,3-6,8,10,15,19-21H2,1-2H3 696.0;796.0;1730.0;1056.0 2 123.1173:[C]([C][C][C]=[C][C]=[C])[C][C];239.126:[C]([C])[C][C][C][C][C]1[C]C2([C])[C]([C]C(=O)O2)OO1;331.2182:[C]([C][C][C]=[C][C]=[C][c])[C][C][C][C][C]C([C])([C]C1([C])[C][C]C(=O)O1)[O];339.2175:[C]([C][C][C]=[C][C]=[C]c1[c][c][c][c][c]1)[C][C][C][C][C][C]2[C][C]([C])[C]OO2 412.261359632 CNP0268185 C26H36O4 123.1173:[C9H14]+H+;239.126:[C13H20O4-H]+;331.2182:[C21H31O3]+;339.2175:[C23H31O2]+ UHFFFAOYSA KEKDEOVVWKTZKA 8.461251545758467 123.1173_2.6;239.126_2.7;331.2182_2.6;339.2175_2.9 4 16 1526 1526_CNP0268185 0.37521821086541235 0.037457744000869 InChI=1S/C26H36O4/c1-29-25-18-16-22(19-26(25)30-2)15-17-24(28)20-23(27)14-10-5-3-4-7-11-21-12-8-6-9-13-21/h6,8-9,12-13,16,18-19,23,27H,3-5,7,10-11,14-15,17,20H2,1-2H3 1572.0;448.0;1684.0;1584.0 2 123.1173:[C]([C][C][C])[C][C][c][c][c];239.126:[C]([C]c1[c][c]c(c([c]1)O[C])O[C])C([C][C][O])=O;331.2182:[C]([C][C][C][C][C][C]C([C][C]c1[c][c]c(c([c]1)O[C])O[C])=O)[C][C][c];339.2175:[C]([C][C][C][C][C][C]C([C][C]c([c])[c][c]O[C])=O)[C][C]c1[c][c][c][c][c]1 412.261359632 CNP0125186 C26H36O4 123.1173:[C9H14]+H+;239.126:[C13H17O4+H]+H+;331.2182:[C21H29O3+H]+H+;339.2175:[C23H30O2]+H+ UHFFFAOYSA TVLKESAXHGDMCQ 8.316387671438747 123.1173_2.6;239.126_2.7;331.2182_2.6;339.2175_2.9 4 16 1526 1526_CNP0125186 0.3682078110822406 0.0329619250143898 InChI=1S/C26H36O4/c1-16(27)29-18-9-12-24(2)17(15-18)5-6-19-20-7-8-22(25(20,3)13-10-21(19)24)26(4)14-11-23(28)30-26/h5,11,14,18-22H,6-10,12-13,15H2,1-4H3 1156.0;1404.0;708.0 2 123.1173:[C][C]=C1[C][C][C][C][C]1[C];331.2182:[C]1[C]=C([C][C]OC([C])=O)[C]([C])[C]2[C][C]C3([C])[C]([C][C][C]3[C]([C])[O])[C]12;339.2175:[C]1[C]=C2[C][C][C][C][C]2[C]3[C][C]C4([C])[C]([C][C][C]4C5([C])[C]=[C]C(=O)O5)[C]13 412.261359632 CNP0428348 C26H36O4 123.1173:[C9H13+H]+H+;331.2182:[C21H30O3]+H+;339.2175:[C23H30O2]+H+ UHFFFAOYSA DJQATLMJYHINQJ 7.318223617797177 123.1173_2.6;331.2182_2.6;339.2175_2.9 3 16 1526 1526_CNP0428348 1.0 0.0308794182767909 InChI=1S/C24H33N3O3/c1-26(16-13-20-10-6-7-15-25-20)17-14-21-11-12-22(28)23(30-21)24(29)27(2)18-19-8-4-3-5-9-19/h3-10,15,21-23,28H,11-14,16-18H2,1-2H3/p+1 1629.0;1684.0;1439.0 2 239.126:[C]1[C][C]([C][C][N][C])O[C]([C]1[O])C(N([C])[C][c])=O;331.2182:[c]1[c][c]c([C][C]N([C])[C][C][C]2[C][C][C][C](C(N([C])[C][c])=O)O2)[n+][c]1;339.2175:[c]1[c][c][c]c([c]1)[C]N([C])[C][C]O[C][C][C]N([C])[C][C]c2[c][c][c][c][n+]2 412.2594683680901 CNP0033997 C24H34N3O3+ 239.126:[C12H20N2O3-H]+;331.2182:[C19H27N3O2+H]+H+;339.2175:[C21H28N3O]+H+ UHFFFAOYSA QHNXBUKFMBDZSS 6.855864396220621 239.126_2.7;331.2182_2.6;339.2175_2.9 3 16 1526 1526_CNP0033997 0.3535663879526323 0.0292925322367377 InChI=1S/C26H36O4/c1-14(6-7-15(2)27)17-8-9-18-23-21(29)12-19-16(3)20(28)10-11-25(19,4)24(23)22(30)13-26(17,18)5/h14,16-19H,6-13H2,1-5H3 1044.0;1492.0;1091.0 2 123.1173:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;331.2182:[C]([C][C]([C])[C]([C])C1([C])[C]C(C(=C([C]1[C])C([C])=O)[C]([C])[C])=O)C([C])=O;339.2175:[C]1[C][C]([C]([C])[C])C2([C])[C]C(C3=C([C]12)C([C][C]4[C]([C])[C][C][C]C43[C])=O)=O 412.261359632 CNP0176701 C26H36O4 123.1173:[C9H15]+;331.2182:[C21H29O3+H]+H+;339.2175:[C23H31O2]+ UHFFFAOYSA MRUYIXAKXOAVNW 6.503543137920326 123.1173_2.6;331.2182_2.6;339.2175_2.9 3 16 1526 1526_CNP0176701 0.7270321251335209 0.0247009403597237 InChI=1S/C26H36O4/c27-23-19-13-17-21(25(23)29)15-11-9-7-5-3-1-2-4-6-8-10-12-16-22-18-14-20-24(28)26(22)30/h1,3,13-14,17-20,27-30H,2,4-12,15-16H2 796.0;2448.0;1584.0 2 123.1173:[C]([C]=[C])[C][C][C][C][C][C];331.2182:[C]([C]=[C][C][C][C][C][C]c([c])c(c([c])[O])[O])[C][C][C][C][C][C][c][c][O];339.2175:[C]([C]=[C][C][C][C][C][C]c([c])[c][O])[C][C][C][C][C][C]c1[c][c][c][c]c1[O] 412.261359632 CNP0235873 C26H36O4 123.1173:[C9H16-H]+;331.2182:[C21H31O3]+;339.2175:[C23H31O2]+ UHFFFAOYSA NAKZWEKDEOZWPV 5.484115537651816 123.1173_2.6;331.2182_2.6;339.2175_2.9 3 16 1526 1526_CNP0235873 0.37466088272298886 0.0153512591646651 InChI=1S/C26H36O4/c27-23-15-21(16-24(28)19-23)13-11-9-7-5-3-1-2-4-6-8-10-12-14-22-17-25(29)20-26(30)18-22/h1-2,15-20,27-30H,3-14H2 796.0;1584.0 2 123.1173:[C](=[C][C])[C][C][C][C][C][C];339.2175:[C](=[C][C][C][C][C][C][C][c][c][c])[C][C][C][C][C][C]c1[c]c([c]c([c]1)[O])[O] 412.261359632 CNP0135069 C26H36O4 123.1173:[C9H16-H]+;339.2175:[C23H31O2]+ UHFFFAOYSA SVPVGQFYXVXBRQ 3.408294489254894 123.1173_2.6;339.2175_2.9 2 16 1526 1526_CNP0135069 0.37333687848424374 0.0153512591646651 InChI=1S/C26H36O4/c27-23-15-21(16-24(28)19-23)13-11-9-7-5-3-1-2-4-6-8-10-12-14-22-17-25(29)20-26(30)18-22/h5,7,15-20,27-30H,1-4,6,8-14H2 796.0;1584.0 2 123.1173:[C]([C][C][C]=[C][C][C][C])[C];339.2175:[C]([C][C][C]=[C][C][C][C][c][c][c])[C][C][C][C][C][C]c1[c]c([c]c([c]1)[O])[O] 412.261359632 CNP0221380 C26H36O4 123.1173:[C9H16-H]+;339.2175:[C23H31O2]+ UHFFFAOYSA PFIQXUYXVYYERO 3.408294489254894 123.1173_2.6;339.2175_2.9 2 16 1526 1526_CNP0221380 0.372182908427321 0.0153512591646651 InChI=1S/C26H36O4/c27-23-15-21(16-24(28)19-23)13-11-9-7-5-3-1-2-4-6-8-10-12-14-22-17-25(29)20-26(30)18-22/h1,3,15-20,27-30H,2,4-14H2 796.0;1584.0 2 123.1173:[C]([C]=[C])[C][C][C][C][C][C];339.2175:[C]([C]=[C][C][C][C][C][C][c][c][c])[C][C][C][C][C][C]c1[c]c([c]c([c]1)[O])[O] 412.261359632 CNP0276238 C26H36O4 123.1173:[C9H16-H]+;339.2175:[C23H31O2]+ UHFFFAOYSA INRCFVYVWPWZJS 3.408294489254894 123.1173_2.6;339.2175_2.9 2 16 1526 1526_CNP0276238 0.3767756971321785 1.0 InChI=1S/C34H50O8/c1-19-9-7-10-24(29(19)21(3)31(36)30-32(37)23(5)40-34(30)38)17-25(18-35)33-20(2)13-14-27(42-33)12-8-11-26-15-16-28(41-26)22(4)39-6/h8,12,17,19-22,24,26-30,33,35H,5,7,9-11,13-16,18H2,1-4,6H3 696.0;1056.0;796.0;1144.0;708.0;796.0;696.0;960.0;1604.0;960.0;1268.0;1060.0;1244.0;1256.0;1156.0;1404.0;808.0;1504.0;1604.0;808.0;1144.0;1332.0;1144.0;708.0;708.0;1144.0;1244.0;1056.0;896.0;796.0;696.0;1144.0;1628.0 2 71.0856:[C]([C][C])[C][C];81.0698:[C]([C]=[C])[C][C][C];83.0507:[C]1[C][C]([C])O[C]1;85.1015:[C]([C][C][C])[C][C];89.0588:[C]([C])([C][O])O[C];95.0852:[C]1[C][C][C][C][C]1[C];97.1008:[C]1[C][C][C][C][C]1[C];109.1018:[C]1[C][C][C]([C])[C][C]1[C];129.0536:[C]([C])([C])C([C]C(=O)[O])=O;137.1309:[C]1[C][C][C]([C])[C]([C]1[C])[C][C];149.0238:[C]([C])C([C](C([C]=[C])=O)[C]=O)=O;166.091:[C](=[C])[C]1[C][C][C]([C])[C]([C][C][O])O1;191.0222:[C]([C])([C][C])C([C]1C(C(=[C])OC1=O)=O)=O;195.0984:[C]([C]=[C][C]([C])[O])[C]1[C][C][C]([C]O[C])O1;196.1042:[C]([C]=[C][C]([C])[O])[C]1[C][C][C]([C]O[C])O1;197.0788:[C]([C])([C])[C][C]([C])C([C]([C]=O)C(=O)[O])=O;197.1151:[C]([C]=[C][C][O])[C]1[C][C][C]([C]([C])O[C])O1;198.0813:[C]([C])([C])[C][C]([C])C([C]([C]=O)C(=O)[O])=O;199.0894:[C]([C])([C])[C][C]([C])C([C]([C]=O)C(=O)[O])=O;225.149:[C]([C]=[C][C]([C][C])[O])[C]1[C][C][C]([C]([C])O[C])O1;251.0821:[C]([C])([C][C][C]=[C][C][O])C([C]1C(C(=[C])OC1=O)=O)=O;261.1452:[C]1[C][C][C]([C])[C]([C]1[C])[C]([C])C([C](C([C]=[C])=O)[C]=O)=O;279.118:[C]([C])[C]([C]=[C][C][O])[C][C]([C])C([C]1C(C(=[C])OC1=O)=O)=O;301.141:[C]1[C][C][C]([C]=[C][C])[C]([C]1[C])[C]([C])C([C]2C(C(=[C])OC2=O)=O)=O;302.1431:[C]1[C][C][C]([C]=[C][C])[C]([C]1[C])[C]([C])C([C]2C(C(=[C])OC2=O)=O)=O;393.2978:[C]([C][C][C][C]=C([C][O])[C]1[C]([C])[C][C][C]([C]=[C][C][C]2[C][C][C]([C]([C])O[C])O2)O1)[C];394.3015:[C]([C][C][C][C]=C([C][O])[C]1[C]([C])[C][C][C]([C]=[C][C][C]2[C][C][C]([C]([C])O[C])O2)O1)[C];413.2666:[C]1[C][C][C]([C]=C([C][O])[C]2[C]([C])[C][C][C]([C]=[C][C])O2)[C]([C]1[C])[C]([C])C([C]C([C]=[C])=O)=O;414.2695:[C]1[C][C][C]([C]=C([C][O])[C]2[C]([C])[C][C][C]([C]=[C][C][C]3[C][C][C]O3)O2)[C]([C]1[C])[C]([C])[C]=O;415.2722:[C]1[C][C][C]([C]=C([C][O])[C]2[C]([C])[C][C][C]([C]=[C][C][C]3[C][C][C]O3)O2)[C]([C]1[C])[C]([C])[C]=O;429.2372:[C]1[C][C][C]([C]=C([C][O])[C]2[C]([C])[C][C][C]([C]=[C])O2)[C]([C]1)[C]([C])C([C]3C(C(=[C])OC3=O)=O)=O;431.2765:[C]1[C][C][C]([C]=C([C][O])[C]2[C]([C])[C][C][C]([C]=[C][C])O2)[C]([C]1[C])[C]([C])C([C]C(=O)O[C]=[C])=O;529.4028:[C]1[C][C][C]([C]=C([C][O])[C]2[C]([C])[C][C][C]([C]=[C][C][C][C][C][C][C]([C])O[C])O2)[C]([C]1[C])[C]([C])C([C]C([C]=[C])=O)=O 586.35056856 CNP0322893 C34H50O8 71.0856:[C5H10]+H+;81.0698:[C6H9]+;83.0507:[C5H8O-H]+;85.1015:[C6H11+H]+H+;89.0588:[C4H8O2]+H+;95.0852:[C7H12-H]+;97.1008:[C7H12]+H+;109.1018:[C8H13]+;129.0536:[C6H6O3+2H]+H+;137.1309:[C10H17]+;149.0238:[C8H7O3-2H]+;166.091:[C10H15O2-H]+;191.0222:[C10H9O4-2H]+;195.0984:[C11H17O3-2H]+;196.1042:[C11H17O3-H]+;197.0788:[C10H12O4]+H+;197.1151:[C11H18O3-H]+;198.0813:[C10H12O4+H]+H+;199.0894:[C10H12O4+2H]+H+;225.149:[C13H22O3-H]+;251.0821:[C13H13O5+H]+H+;261.1452:[C16H20O3]+H+;279.118:[C15H17O5+H]+H+;301.141:[C18H21O4]+;302.1431:[C18H21O4]+H+;393.2978:[C24H39O4+H]+H+;394.3015:[C24H39O4+2H]+H+;413.2666:[C26H37O4]+;414.2695:[C26H40O4-2H]+;415.2722:[C26H40O4-H]+;429.2372:[C25H32O6]+H+;431.2765:[C26H37O5+H]+H+;529.4028:[C33H50O5+2H]+H+ UHFFFAOYSA FZSYIFKMFMIEJP 214.86178334708748 71.0856_5.3;81.0698_7.8;83.0507_6.4;85.1015_6.0;89.0588_14.3;95.0852_11.3;97.1008_5.4;109.1018_10.6;129.0536_7.0;137.1309_6.4;149.0238_13.0;166.091_7.0;191.0222_6.1;195.0984_19.5;196.1042_6.0;197.0788_233.5;197.1151_16.9;198.0813_15.6;199.0894_9.7;225.149_5.3;251.0821_5.7;261.1452_6.5;279.118_5.2;301.141_68.8;302.1431_12.7;393.2978_42.8;394.3015_12.5;413.2666_999.0;414.2695_259.5;415.2722_46.7;429.2372_15.6;431.2765_7.1;529.4028_7.1 33 47 1527 1527_CNP0322893 0.8873100713932907 0.9996961217197536 InChI=1S/C34H50O8/c1-19-9-7-10-24(29(19)21(3)31(36)30-32(37)23(5)40-34(30)38)17-25(18-35)33-20(2)13-14-27(42-33)12-8-11-26-15-16-28(41-26)22(4)39-6/h8,12,17,19-22,24,26-29,33,35,37H,5,7,9-11,13-16,18H2,1-4,6H3 696.0;1056.0;796.0;1144.0;708.0;796.0;696.0;960.0;960.0;708.0;1060.0;1244.0;1256.0;1156.0;1404.0;808.0;1504.0;1604.0;808.0;1144.0;1172.0;1144.0;708.0;708.0;1144.0;1244.0;1056.0;896.0;796.0;696.0;1156.0;1628.0 2 71.0856:[C]([C][C])[C][C];81.0698:[C]([C]=[C])[C][C][C];83.0507:[C]1[C][C]([C])O[C]1;85.1015:[C]([C][C][C])[C][C];89.0588:[C]([C])([C][O])O[C];95.0852:[C]1[C][C][C][C][C]1[C];97.1008:[C]1[C][C][C][C][C]1[C];109.1018:[C]1[C][C][C]([C])[C][C]1[C];137.1309:[C]1[C][C][C]([C])[C]([C]1[C])[C][C];149.0238:[C]([C])C(C1=[C]C(=[C])OC1=O)=O;166.091:[C](=[C])[C]1[C][C][C]([C])[C]([C][C][O])O1;191.0222:[C]([C])([C][C])C(C1=C(C(=[C])OC1=O)[O])=O;195.0984:[C]([C]=[C][C]([C])[O])[C]1[C][C][C]([C]O[C])O1;196.1042:[C]([C]=[C][C]([C])[O])[C]1[C][C][C]([C]O[C])O1;197.0788:[C]([C])([C])[C][C]([C])C(C(=[C][O])C(=O)[O])=O;197.1151:[C]([C]=[C][C][O])[C]1[C][C][C]([C]([C])O[C])O1;198.0813:[C]([C])([C])[C][C]([C])C(C(=[C][O])C(=O)[O])=O;199.0894:[C]([C])([C])[C][C]([C])C(C(=[C][O])C(=O)[O])=O;225.149:[C]([C]=[C][C]([C][C])[O])[C]1[C][C][C]([C]([C])O[C])O1;251.0821:[C]([C])([C][C][C]=[C][C][O])C(C1=C(C(=[C])OC1=O)[O])=O;261.1452:[C]1[C][C][C]([C])[C]([C]1[C])[C]([C])C(C2=[C]C(=[C])OC2=O)=O;279.118:[C]([C])[C]([C]=[C][C][O])[C][C]([C])C(C1=C(C(=[C])OC1=O)[O])=O;301.141:[C]1[C][C][C]([C]=[C][C])[C]([C]1[C])[C]([C])C(C2=C(C(=[C])OC2=O)[O])=O;302.1431:[C]1[C][C][C]([C]=[C][C])[C]([C]1[C])[C]([C])C(C2=C(C(=[C])OC2=O)[O])=O;393.2978:[C]([C][C][C][C]=C([C][O])[C]1[C]([C])[C][C][C]([C]=[C][C][C]2[C][C][C]([C]([C])O[C])O2)O1)[C];394.3015:[C]([C][C][C][C]=C([C][O])[C]1[C]([C])[C][C][C]([C]=[C][C][C]2[C][C][C]([C]([C])O[C])O2)O1)[C];413.2666:[C]1[C][C][C]([C]=C([C][O])[C]2[C]([C])[C][C][C]([C]=[C][C])O2)[C]([C]1[C])[C]([C])C([C]=C([C]=[C])[O])=O;414.2695:[C]1[C][C][C]([C]=C([C][O])[C]2[C]([C])[C][C][C]([C]=[C][C][C]3[C][C][C]O3)O2)[C]([C]1[C])[C]([C])[C]=O;415.2722:[C]1[C][C][C]([C]=C([C][O])[C]2[C]([C])[C][C][C]([C]=[C][C][C]3[C][C][C]O3)O2)[C]([C]1[C])[C]([C])[C]=O;429.2372:[C]1[C][C][C]([C]=C([C][O])[C]2[C]([C])[C][C][C]([C]=[C])O2)[C]([C]1)[C]([C])C(C3=C(C(=[C])OC3=O)[O])=O;431.2765:[C]1[C][C][C]([C]=C([C][O])[C]2[C]([C])[C][C][C]([C]=[C][C])O2)[C]([C]1[C])[C]([C])C([C]=C(C(=[C])[O])[O])=O;529.4028:[C]1[C][C][C]([C]=C([C][O])[C]2[C]([C])[C][C][C]([C]=[C][C][C][C][C][C][C]([C])O[C])O2)[C]([C]1[C])[C]([C])C([C]=C([C]=[C])[O])=O 586.35056856 CNP0343481 C34H50O8 71.0856:[C5H10]+H+;81.0698:[C6H9]+;83.0507:[C5H8O-H]+;85.1015:[C6H11+H]+H+;89.0588:[C4H8O2]+H+;95.0852:[C7H12-H]+;97.1008:[C7H12]+H+;109.1018:[C8H13]+;137.1309:[C10H17]+;149.0238:[C8H5O3]+;166.091:[C10H15O2-H]+;191.0222:[C10H9O4-2H]+;195.0984:[C11H17O3-2H]+;196.1042:[C11H17O3-H]+;197.0788:[C10H12O4]+H+;197.1151:[C11H18O3-H]+;198.0813:[C10H12O4+H]+H+;199.0894:[C10H12O4+2H]+H+;225.149:[C13H22O3-H]+;251.0821:[C13H13O5+H]+H+;261.1452:[C16H18O3+2H]+H+;279.118:[C15H17O5+H]+H+;301.141:[C18H21O4]+;302.1431:[C18H21O4]+H+;393.2978:[C24H39O4+H]+H+;394.3015:[C24H39O4+2H]+H+;413.2666:[C26H37O4]+;414.2695:[C26H40O4-2H]+;415.2722:[C26H40O4-H]+;429.2372:[C25H32O6]+H+;431.2765:[C26H37O5+H]+H+;529.4028:[C33H50O5+2H]+H+ UHFFFAOYSA RDKPMGJEUBFWAE 214.7964915178733 71.0856_5.3;81.0698_7.8;83.0507_6.4;85.1015_6.0;89.0588_14.3;95.0852_11.3;97.1008_5.4;109.1018_10.6;137.1309_6.4;149.0238_13.0;166.091_7.0;191.0222_6.1;195.0984_19.5;196.1042_6.0;197.0788_233.5;197.1151_16.9;198.0813_15.6;199.0894_9.7;225.149_5.3;251.0821_5.7;261.1452_6.5;279.118_5.2;301.141_68.8;302.1431_12.7;393.2978_42.8;394.3015_12.5;413.2666_999.0;414.2695_259.5;415.2722_46.7;429.2372_15.6;431.2765_7.1;529.4028_7.1 32 47 1527 1527_CNP0343481 0.8744887500273658 0.9765258220006522 InChI=1S/C34H50O8/c1-19-9-7-10-24(29(19)21(3)31(36)30-32(37)23(5)40-34(30)38)17-25(18-35)33-20(2)13-14-27(42-33)12-8-11-26-15-16-28(41-26)22(4)39-6/h8,12,17,19-22,24,26-29,33,35-36H,5,7,9-11,13-16,18H2,1-4,6H3 696.0;1056.0;796.0;1144.0;708.0;796.0;696.0;960.0;1604.0;960.0;708.0;1060.0;1244.0;1256.0;1156.0;1404.0;808.0;1504.0;1604.0;808.0;1144.0;1172.0;1144.0;708.0;708.0;1144.0;1244.0;1056.0;1056.0;1156.0;696.0;1144.0;1628.0 2 71.0856:[C]([C][C])[C][C];81.0698:[C]([C]=[C])[C][C][C];83.0507:[C]1[C][C]([C])O[C]1;85.1015:[C]([C][C][C])[C][C];89.0588:[C]([C])([C][O])O[C];95.0852:[C]1[C][C][C][C][C]1[C];97.1008:[C]1[C][C][C][C][C]1[C];109.1018:[C]1[C][C][C]([C])[C][C]1[C];129.0536:[C]([C])([C])C(=[C]C(=O)[O])[O];137.1309:[C]1[C][C][C]([C])[C]([C]1[C])[C][C];149.0238:[C]([C])[C]=C1C(C(=[C])OC1=O)=O;166.091:[C](=[C])[C]1[C][C][C]([C])[C]([C][C][O])O1;191.0222:[C]([C])([C][C])C(=C1C(C(=[C])OC1=O)=O)[O];195.0984:[C]([C]=[C][C]([C])[O])[C]1[C][C][C]([C]O[C])O1;196.1042:[C]([C]=[C][C]([C])[O])[C]1[C][C][C]([C]O[C])O1;197.0788:[C]([C])([C])[C][C]([C])C(=C([C]=O)C(=O)[O])[O];197.1151:[C]([C]=[C][C][O])[C]1[C][C][C]([C]([C])O[C])O1;198.0813:[C]([C])([C])[C][C]([C])C(=C([C]=O)C(=O)[O])[O];199.0894:[C]([C])([C])[C][C]([C])C(=C([C]=O)C(=O)[O])[O];225.149:[C]([C]=[C][C]([C][C])[O])[C]1[C][C][C]([C]([C])O[C])O1;251.0821:[C]([C])([C][C][C]=[C][C][O])C(=C1C(C(=[C])OC1=O)=O)[O];261.1452:[C]1[C][C][C]([C])[C]([C]1[C])[C]([C])[C]=C2C(C(=[C])OC2=O)=O;279.118:[C]([C])[C]([C]=[C][C][O])[C][C]([C])C(=C1C(C(=[C])OC1=O)=O)[O];301.141:[C]1[C][C][C]([C]=[C][C])[C]([C]1[C])[C]([C])C(=C2C(C(=[C])OC2=O)=O)[O];302.1431:[C]1[C][C][C]([C]=[C][C])[C]([C]1[C])[C]([C])C(=C2C(C(=[C])OC2=O)=O)[O];393.2978:[C]([C][C][C][C]=C([C][O])[C]1[C]([C])[C][C][C]([C]=[C][C][C]2[C][C][C]([C]([C])O[C])O2)O1)[C];394.3015:[C]([C][C][C][C]=C([C][O])[C]1[C]([C])[C][C][C]([C]=[C][C][C]2[C][C][C]([C]([C])O[C])O2)O1)[C];413.2666:[C]1[C][C][C]([C]=C([C][O])[C]2[C]([C])[C][C][C]([C]=[C][C])O2)[C]([C]1[C])[C]([C])C(=[C]C([C]=[C])=O)[O];414.2695:[C]1[C][C][C]([C]=C([C][O])[C]2[C]([C])[C][C][C]([C]=[C][C])O2)[C]([C]1[C])[C]([C])C(=[C]C([C]=[C])=O)[O];415.2722:[C]1[C][C][C]([C]=C([C][O])[C]2[C]([C])[C][C][C]([C]=[C][C])O2)[C]([C]1[C])[C]([C])C(=[C]C([C]=[C])=O)[O];429.2372:[C]1[C][C][C]([C]=C([C][O])[C]2[C]([C])[C][C][C]([C]=[C])O2)[C]([C]1)[C]([C])C(=C3C(C(=[C])OC3=O)=O)[O];431.2765:[C]1[C][C][C]([C]=C([C][O])[C]2[C]([C])[C][C][C]([C]=[C][C])O2)[C]([C]1[C])[C]([C])C(=[C]C(=O)O[C]=[C])[O];529.4028:[C]1[C][C][C]([C]=C([C][O])[C]2[C]([C])[C][C][C]([C]=[C][C][C][C][C][C][C]([C])O[C])O2)[C]([C]1[C])[C]([C])C(=[C]C([C]=[C])=O)[O] 586.35056856 CNP0181255 C34H50O8 71.0856:[C5H10]+H+;81.0698:[C6H9]+;83.0507:[C5H8O-H]+;85.1015:[C6H11+H]+H+;89.0588:[C4H8O2]+H+;95.0852:[C7H12-H]+;97.1008:[C7H12]+H+;109.1018:[C8H13]+;129.0536:[C6H6O3+2H]+H+;137.1309:[C10H17]+;149.0238:[C8H5O3]+;166.091:[C10H15O2-H]+;191.0222:[C10H9O4-2H]+;195.0984:[C11H17O3-2H]+;196.1042:[C11H17O3-H]+;197.0788:[C10H12O4]+H+;197.1151:[C11H18O3-H]+;198.0813:[C10H12O4+H]+H+;199.0894:[C10H12O4+2H]+H+;225.149:[C13H22O3-H]+;251.0821:[C13H13O5+H]+H+;261.1452:[C16H18O3+2H]+H+;279.118:[C15H17O5+H]+H+;301.141:[C18H21O4]+;302.1431:[C18H21O4]+H+;393.2978:[C24H39O4+H]+H+;394.3015:[C24H39O4+2H]+H+;413.2666:[C26H37O4]+;414.2695:[C26H37O4]+H+;415.2722:[C26H37O4+H]+H+;429.2372:[C25H32O6]+H+;431.2765:[C26H37O5+H]+H+;529.4028:[C33H50O5+2H]+H+ UHFFFAOYSA VWTZTAGDUMCULM 209.81807959954065 71.0856_5.3;81.0698_7.8;83.0507_6.4;85.1015_6.0;89.0588_14.3;95.0852_11.3;97.1008_5.4;109.1018_10.6;129.0536_7.0;137.1309_6.4;149.0238_13.0;166.091_7.0;191.0222_6.1;195.0984_19.5;196.1042_6.0;197.0788_233.5;197.1151_16.9;198.0813_15.6;199.0894_9.7;225.149_5.3;251.0821_5.7;261.1452_6.5;279.118_5.2;301.141_68.8;302.1431_12.7;393.2978_42.8;394.3015_12.5;413.2666_999.0;414.2695_259.5;415.2722_46.7;429.2372_15.6;431.2765_7.1;529.4028_7.1 33 47 1527 1527_CNP0181255 0.8712381846952351 0.9469246749636426 InChI=1S/C34H50O8/c1-8-19(2)31-24(7)29(36)17-33(42-31)16-26-15-25(41-33)13-12-21(4)30(37)20(3)10-9-11-23(6)34(39)18-28(35)22(5)14-27(34)32(38)40-26/h9-12,14,19-20,24-27,29-31,36-37,39H,8,13,15-18H2,1-7H3 708.0;1056.0;696.0;1156.0;1156.0;696.0;808.0;1168.0;1056.0;1168.0;1256.0;796.0;1256.0;1256.0;1156.0;1072.0;1056.0;1156.0;1056.0;1056.0;1504.0;1308.0;1156.0;1056.0;1056.0;696.0;1072.0;1892.0;1268.0;1168.0;1068.0;708.0;1492.0;1628.0 2 71.0856:[C]([C])[C]([C])[C];81.0698:[C]([C])[C]C([C])=[C];83.0507:C([C])(=[C])C([C])=O;85.1015:[C]([C])([C])[C][C][C];89.0588:[C]([C])([C][O])[C][O];95.0852:[C](=[C][C]=[C][C])[C][C];97.1008:[C]([C])[C]([C])[C][C][C];109.1018:[C]([C])[C]([C])[C][C]([C])[C];129.0536:[C]1([C])[C]([C][C]([O])O[C]1)[O];149.0238:C1([C])=[C][C](C(=O)[O])[C][C]C1=O;163.1472:[C](=[C][C]=[C][C])[C]([C])[C]C([C])=[C][C];166.091:C1([C])=[C][C]C([C]C1=O)(C([C])=[C])[O];191.0222:[C]1=[C][C](C(=O)[O])C([C]C1=O)(C([C])=[C])[O];195.0984:[C]1([C])[C]([C]C2([C][C][C][C]([C])O2)O[C]1)[O];196.1042:[C]1([C])[C]([C]C2([C][C][C][C]([C])O2)O[C]1)[O];197.0788:C1([C])=[C][C](C(=O)[O])C([C]C1=O)([C][C])[O];197.1151:[C]1([C])[C]([C]C2([C][C][C][C]([C])O2)O[C]1)[O];198.0813:[C]1([C])[C]([C]C2([C][C]([C][C]O2)[O])O[C]1)[O];199.0894:[C]1([C])[C]([C]C2([C][C]([C][C]O2)[O])O[C]1)[O];225.149:[C]([C])([C])[C]1[C]([C])[C]([C]C2([C][C][C][C]O2)O1)[O];251.0821:[C](=[C][C]=C([C])C([C][C]=O)([C]C(=O)[O])[O])[C]([C])[C][O];261.1452:[C](=[C][C]=C([C])C1([C]C(C([C])=[C][C]1)=O)[O])[C][C]([C][C])[O];279.118:[C](=[C][C]=C([C])C1([C]C(C([C])=[C][C]1C(=O)[O])=O)[O])[C][C][O];301.141:[C](=[C][C]=C([C])C1([C]C(C([C])=[C][C]1[C]=O)=O)[O])[C][C](C([C])=[C])[O];302.1431:[C](=[C][C]=C([C])C1([C]C(C([C])=[C][C]1[C]=O)=O)[O])[C][C](C([C])=[C])[O];339.2206:[C]([C])[C]([C])[C]1[C]([C])[C]([C]C2([C][C]([C][C]([C][C]=[C][C])O2)O[C]=O)O1)[O];393.2978:[C]([C])[C]([C])[C]1[C]([C])[C]([C]C2([C][C][C][C]([C][C]=C([C])[C]([C]([C])[C]=[C][C])[O])O2)O1)[O];394.3015:[C]([C])[C]([C])[C]1[C]([C])[C]([C][C]([C][C]([C][C][C][C]=C([C])[C]([C]([C])[C]=[C][C])[O])[O])O1)[O];413.2666:[C]([C])[C]([C])[C]1[C]([C])[C][C]C2([C][C]([C][C]([C][C]=C([C])[C]([C]([C])[C]=[C][C]=[C][C])[O])O2)[O])O1;414.2695:[C]([C])[C]([C])[C]1[C]([C])[C][C]C2([C][C]([C][C]([C][C]=C([C])[C]([C]([C])[C]=[C][C]=[C][C])[O])O2)[O])O1;415.2722:[C]([C])[C]([C])[C]1[C]([C])[C][C]C2([C][C]([C][C]([C][C]=C([C])[C]([C]([C])[C]=[C][C]=[C][C])[O])O2)[O])O1;429.2372:[C]1=[C][C]=C([C])C2([C]C(C([C])=[C][C]2C(=O)O[C]3[C][C]([C][C]=C([C])[C]([C]1[C])[O])O[C][C]3)=O)[O];431.2765:[C]([C])[C]([C])[C]([C][C])OC1([C][C]([C][C]([C][C]=C([C])[C]([C]([C])[C]=[C][C]=[C][C])[O])O1)O[C]=O)[C];529.4028:[C]([C])[C]([C])[C]1[C]([C])[C]([C][C]([C][C][C][C][C][C]=C([C])[C]([C]([C])[C]=[C][C]=C([C])C2([C]C(C([C])=[C][C]2)=O)[O])[O])O1)[O] 586.35056856 CNP0052701 C34H50O8 71.0856:[C5H10]+H+;81.0698:[C6H8]+H+;83.0507:[C5H6O]+H+;85.1015:[C6H11+H]+H+;89.0588:[C4H7O2+H]+H+;95.0852:[C7H10]+H+;97.1008:[C7H14-H]+;109.1018:[C8H14-H]+;129.0536:[C6H9O3]+;149.0238:[C8H6O3-H]+;163.1472:[C12H16+2H]+H+;166.091:[C10H12O2+H]+H+;191.0222:[C10H9O4-2H]+;195.0984:[C11H17O3-2H]+;196.1042:[C11H17O3-H]+;197.0788:[C10H11O4+H]+H+;197.1151:[C11H17O3]+;198.0813:[C10H15O4-H]+;199.0894:[C10H15O4]+;225.149:[C13H21O3]+;251.0821:[C13H16O5-H]+;261.1452:[C16H20O3]+H+;279.118:[C15H17O5+H]+H+;301.141:[C18H21O4]+;302.1431:[C18H21O4]+H+;339.2206:[C19H30O5]+H+;393.2978:[C24H39O4+H]+H+;394.3015:[C24H39O4+2H]+H+;413.2666:[C26H39O4-2H]+;414.2695:[C26H39O4-H]+;415.2722:[C26H39O4]+;429.2372:[C25H32O6]+H+;431.2765:[C26H40O5-H]+;529.4028:[C33H50O5+2H]+H+ UHFFFAOYSA QCSFFKFCYQTXGW 203.4579243580494 71.0856_5.3;81.0698_7.8;83.0507_6.4;85.1015_6.0;89.0588_14.3;95.0852_11.3;97.1008_5.4;109.1018_10.6;129.0536_7.0;149.0238_13.0;163.1472_7.7;166.091_7.0;191.0222_6.1;195.0984_19.5;196.1042_6.0;197.0788_233.5;197.1151_16.9;198.0813_15.6;199.0894_9.7;225.149_5.3;251.0821_5.7;261.1452_6.5;279.118_5.2;301.141_68.8;302.1431_12.7;339.2206_10.0;393.2978_42.8;394.3015_12.5;413.2666_999.0;414.2695_259.5;415.2722_46.7;429.2372_15.6;431.2765_7.1;529.4028_7.1 34 47 1527 1527_CNP0052701 0.8477985182392201 0.939909965350208 InChI=1S/C34H50O8/c1-18(2)14-21-15-22(30(41-21)40-20(4)36)23-10-11-24-32(23,7)13-12-25-33(24,8)27(37)16-26-31(5,6)42-29(38)17-28(34(25,26)9)39-19(3)35/h11,14,21-23,25-28,30,37H,10,12-13,15-17H2,1-9H3 1504.0;808.0;808.0;1604.0;1056.0;1156.0;1144.0;696.0;1592.0;1592.0;1156.0;796.0;696.0;1044.0;696.0;1044.0;1144.0;1060.0;796.0;1244.0;1856.0;796.0;696.0;696.0;1244.0;696.0;1651.0 2 71.0856:[C]([C])[C]([C])[C];81.0698:C([C])([C])=[C][C][C];83.0507:C([C])([C])=[C][C][O];85.1015:[C]([C])([C])[C][C][C];95.0852:C([C])([C])=[C][C][C][C];97.1008:C([C])([C])=[C][C][C][C];109.1018:[C]=1[C][C]C([C])([C][C])[C]1;129.0536:C([C])(=O)O[C]1[C][C][C]O1;137.1309:[C]([C])=C1[C]([C])[C][C][C][C]1[C];163.1472:[C]=1[C][C]([C])C2([C])[C][C][C][C]([C])C12;166.091:C([C])([C])=[C][C]1[C][C]([C][C])[C]([O])O1;195.0984:C([C])([C])=[C][C]1[C][C]([C])[C](OC([C])=O)O1;196.1042:C([C])([C])=[C][C]1[C][C]([C])[C](OC([C])=O)O1;197.0788:[C]1([C]C(=O)OC([C])([C])[C][C]1[C])O[C]=O;197.1151:C([C])([C])=[C][C]1[C][C]([C])[C](OC([C])=O)O1;198.0813:[C]1([C]C(=O)OC([C])([C])[C][C]1[C])O[C]=O;199.0894:[C]1([C]C(=O)OC([C])([C])[C][C]1[C])O[C]=O;225.149:[C][C][C][C]1[C][C]([C]=C([C])[C])O[C]1OC([C])=O;261.1452:[C]=1[C][C]([C]2[C][C]([C]=C([C])[C])O[C]2OC([C])=O)[C]([C])[C]1;279.118:[C]12[C][C]([C]([C])[C]C1([C])[C]([C]C(=O)OC2([C])[C])O[C]=O)[O];339.2206:[C][C][C]1C([C])([C])[C]([C][C]2C([C])([C])OC([C][C](C12[C])OC([C])=O)=O)[O];413.2666:[C]=1[C][C]([C]2[C][C]([C]=C([C])[C])O[C]2OC([C])=O)C3([C])[C][C][C]4C([C])(C13)[C]([C][C][C]4[C])[O];414.2695:[C]=1[C][C]([C]2[C][C]([C]=C([C])[C])O[C]2OC([C])=O)C3([C])[C][C][C]4C([C])(C13)[C]([C][C][C]4[C])[O];415.2722:[C]=1[C][C]([C]2[C][C]([C]=C([C])[C])O[C]2OC([C])=O)C3([C])[C][C][C]4C([C])(C13)[C]([C][C][C]4[C])[O];429.2372:[C]=1[C][C]([C]2[C][C]O[C]2OC([C])=O)C3([C])[C][C][C]4C([C])(C13)[C]([C][C]C4([C])[C]OC([C])=O)[O];431.2765:[C]=1[C][C]([C][C])C2([C])[C][C][C]3C([C])(C12)[C]([C][C]4C([C])([C])OC([C][C](C34[C])OC([C])=O)=O)[O];529.4028:[C]=1[C][C]([C]2[C][C]([C]=C([C])[C])O[C]2OC([C])=O)C3([C])[C][C][C]4C([C])(C13)[C]([C][C]([C]([C])[C])C4([C])[C]([C])O[C][C])[O] 586.3505685599998 CNP0321939 C34H50O8 71.0856:[C5H9+H]+H+;81.0698:[C6H10-H]+;83.0507:[C5H8O-H]+;85.1015:[C6H10+2H]+H+;95.0852:[C7H11]+;97.1008:[C7H11+H]+H+;109.1018:[C8H11+H]+H+;129.0536:[C6H8O3]+H+;137.1309:[C10H14+2H]+H+;163.1472:[C12H16+2H]+H+;166.091:[C10H15O2-H]+;195.0984:[C11H16O3-H]+;196.1042:[C11H16O3]+;197.0788:[C10H13O4]+;197.1151:[C11H16O3]+H+;198.0813:[C10H13O4]+H+;199.0894:[C10H13O4+H]+H+;225.149:[C13H19O3+H]+H+;261.1452:[C16H22O3-H]+;279.118:[C15H21O5-2H]+;339.2206:[C19H28O5+2H]+H+;413.2666:[C26H38O4-H]+;414.2695:[C26H38O4]+;415.2722:[C26H38O4]+H+;429.2372:[C25H35O6-2H]+;431.2765:[C26H38O5]+H+;529.4028:[C33H50O5+2H]+H+ UHFFFAOYSA KARYHQFKNHLQCX 201.95073134084487 71.0856_5.3;81.0698_7.8;83.0507_6.4;85.1015_6.0;95.0852_11.3;97.1008_5.4;109.1018_10.6;129.0536_7.0;137.1309_6.4;163.1472_7.7;166.091_7.0;195.0984_19.5;196.1042_6.0;197.0788_233.5;197.1151_16.9;198.0813_15.6;199.0894_9.7;225.149_5.3;261.1452_6.5;279.118_5.2;339.2206_10.0;413.2666_999.0;414.2695_259.5;415.2722_46.7;429.2372_15.6;431.2765_7.1;529.4028_7.1 27 47 1527 1527_CNP0321939 0.8495158483138734 0.926042499772971 InChI=1S/C34H50O8/c1-18(15-24(35)19(2)20(3)30(40)41)21-11-14-33(7)22-9-10-25-31(4,5)27(42-29(39)17-28(37)38)12-13-32(25,6)23(22)16-26(36)34(21,33)8/h18,20-21,25-27,36H,2,9-17H2,1,3-8H3,(H,37,38)(H,40,41) 1144.0;1244.0;796.0;1144.0;1044.0;1144.0;448.0;1044.0;1144.0;796.0;696.0;1592.0;696.0;1144.0;1044.0;1256.0;1056.0;1492.0;1256.0;1156.0;1244.0;796.0;696.0;696.0;696.0 2 71.0856:[C][C][C][C][C];81.0698:[C][C][C][C]([C])[C];83.0507:C(=[C])([C][C])[C]=O;85.1015:[C][C][C][C]([C])[C];95.0852:[C]1[C][C][C]([C])[C]1[C];97.1008:[C]1[C][C][C]([C])[C]1[C];129.0536:C(=[C])([C]([C])C(=O)[O])[C]=O;137.1309:[C]1[C][C]([C]([C])[C])[C]([C])[C]1[C];166.091:[C]1[C][C](C([C])([C])[C][C]1[C])O[C]=O;195.0984:[C]([C])([C]C(C(=[C])[C]([C])C(=O)[O])=O)[C][C];196.1042:[C]([C])([C]C(C(=[C])[C]([C])C(=O)[O])=O)[C][C];197.0788:[C][C][C](C([C])([C])[C])OC([C]C(=O)[O])=O;197.1151:[C]([C])([C]C(C(=[C])[C]([C])C(=O)[O])=O)[C][C];198.0813:[C]([C])C([C])([C])[C]([C])OC([C]C(=O)[O])=O;199.0894:[C]([C])C([C])([C])[C]([C])OC([C]C(=O)[O])=O;225.149:[C]1[C][C](C([C])([C])[C]([C])[C]1[C])OC([C][C]=O)=O;261.1452:[C]1[C][C]=[C]C2([C])[C][C][C](C([C])([C])[C]12)OC([C][C]=O)=O;279.118:[C]1[C][C]=C([C][C][O])C([C])([C][C][C]OC([C]C(=O)[O])=O)[C]1;301.141:[C]1[C][C]=C([C][C])C2([C])[C][C][C](C([C])([C])[C]12)OC([C]C(=O)[O])=O;302.1431:[C]1[C][C]=C([C][C])C2([C])[C][C][C](C([C])([C])[C]12)OC([C]C(=O)[O])=O;339.2206:[C]1[C]C2=C([C][C](C3([C])[C]([C][C]C23[C])[C]([C])[C]C([C]=[C])=O)[O])C([C])([C])[C]1;413.2666:[C]1[C]C2=C([C][C](C3([C])[C]([C][C]C23[C])[C]([C])[C]C(C(=[C])[C]([C])C(=O)[O])=O)[O])C([C])([C])[C]1;414.2695:[C]1[C]C2=C([C][C](C3([C])[C]([C][C]C23[C])[C]([C])[C]C(C(=[C])[C]([C])C(=O)[O])=O)[O])C([C])([C])[C]1;415.2722:[C]1[C]C2=C([C][C](C3([C])[C]([C][C]C23[C])[C]([C])[C]C(C(=[C])[C]([C])C(=O)[O])=O)[O])C([C])([C])[C]1;431.2765:[C]1[C]C2=C([C][C](C3([C])[C]([C][C]C23[C])[C])[O])C4([C])[C][C][C](C([C])([C])[C]14)OC([C]C(=O)[O])=O 586.3505685599999 CNP0213176 C34H50O8 71.0856:[C5H9+H]+H+;81.0698:[C6H11-2H]+;83.0507:[C5H5O+H]+H+;85.1015:[C6H11+H]+H+;95.0852:[C7H11]+;97.1008:[C7H11+H]+H+;129.0536:[C6H7O3+H]+H+;137.1309:[C10H17]+;166.091:[C10H15O2-H]+;195.0984:[C11H16O3-H]+;196.1042:[C11H16O3]+;197.0788:[C10H15O4-2H]+;197.1151:[C11H16O3]+H+;198.0813:[C10H15O4-H]+;199.0894:[C10H15O4]+;225.149:[C13H18O3+2H]+H+;261.1452:[C16H20O3]+H+;279.118:[C15H20O5-H]+;301.141:[C18H23O4-2H]+;302.1431:[C18H23O4-H]+;339.2206:[C23H33O2-2H]+;413.2666:[C26H38O4-H]+;414.2695:[C26H38O4]+;415.2722:[C26H38O4]+H+;431.2765:[C26H38O5]+H+ UHFFFAOYSA SBQVJLOKEGLUHV 198.9711429564154 71.0856_5.3;81.0698_7.8;83.0507_6.4;85.1015_6.0;95.0852_11.3;97.1008_5.4;129.0536_7.0;137.1309_6.4;166.091_7.0;195.0984_19.5;196.1042_6.0;197.0788_233.5;197.1151_16.9;198.0813_15.6;199.0894_9.7;225.149_5.3;261.1452_6.5;279.118_5.2;301.141_68.8;302.1431_12.7;339.2206_10.0;413.2666_999.0;414.2695_259.5;415.2722_46.7;431.2765_7.1 25 47 1527 1527_CNP0213176 0.938879816853303 0.9218892698722624 InChI=1S/C35H46N4O4/c1-33(42)23-8-10-27-31-28(33)17-30(41)35(31,43)19-25(39-32(36)37-2)9-7-22-13-20(11-12-40)14-24(34(22,27)18-23)16-26-15-21-5-3-4-6-29(21)38-26/h3-6,14-15,20,22-23,25,27-28,30-31,38,40-43H,8,10-13,16-19H2,1-2H3,(H3,36,37,39) 1492.0;1392.0;1044.0;1492.0;1756.0;653.0;653.0;448.0;753.0;853.0;1265.0;696.0;1392.0;1056.0;1044.0;1044.0;2120.0;2020.0;1392.0 2 81.0698:[C]1[C][C][C][C][C]1;83.0507:[C]([C][C][C]=[C])[O];89.0588:[C]([C])([C]([C])[O])[O];129.0536:[c]1[c][c]c2[c]c([C])nc2[c]1;166.091:C(#[C])[C]([C][C]([C])[O])[N]C(=[N])[N][C];195.0984:[c]1[c][c]c2[c]c([C][C]=[C][C][C][C])nc2[c]1;196.1042:[c]1[c][c]c2[c]c([C][C]=[C][C]([C])[C])nc2[c]1;197.1151:[c]1[c][c]c2[c]c([C][C]=[C][C]([C])[C])nc2[c]1;198.0813:[c]([c])c1c([c])[c]c([C][C]=[C][C][C][C][O])n1;199.0894:[c]([c])c1c([c])[c]c([C][C]=[C][C][C][C][O])n1;225.149:[C]([C]C1([C]([C][C][C]1[C][C])[O])[O])[N]C(=[N])[N][C];302.1431:[c]1[c][c]c2[c]c([C]C3=[C][C]([C][C][O])[C][C](C#[C])[C]3[C][C])nc2[c]1;339.2206:[c]1[c][c]c2[c]c([C]C3=[C][C]([C][C][O])[C][C][C]3[C][C]([C])[C]([C])[O])nc2[c]1;413.2666:C1#C[C]2[C][C]([C][C][O])[C]=C([C])C32[C][C]4[C][C][C]3[C]5[C]([C][C](C5([C][C]1[N])[O])[O])C4([C])[O];414.2695:C1#C[C]2[C][C]([C][C][O])[C]=C([C])C32[C][C]4[C][C][C]3[C]5[C]([C][C](C5([C][C]1[N])[O])[O])C4([C])[O];415.2722:C1#C[C]2[C][C]([C][C][O])[C]=C([C])C32[C][C]4[C][C][C]3[C]5[C]([C][C](C5([C][C]1[N])[O])[O])C4([C])[O];416.2734:C1#C[C]2[C][C]([C][C][O])[C]=C([C])C32[C][C]4[C][C][C]3[C]5[C]([C][C](C5([C][C]1[N])[O])[O])C4([C])[O];429.2372:[c]1[c][c]c2[c]c([C][C]C34[C][C]5[C][C][C]4[C]6[C]([C][C](C6([C][C]C#C[C]3)[O])[O])C5([C])[O])nc2[c]1;431.2765:C1#C[C]([C][C][C][C][O])[C]2[C][C]3[C][C][C]2[C]4[C]([C][C](C4([C][C]1[N]C(=[N])[N][C])[O])[O])C3([C])[O] 586.351905952 CNP0102258 C35H46N4O4 81.0698:[C6H8]+H+;83.0507:[C5H7O]+;89.0588:[C4H7O2+H]+H+;129.0536:[C9H8N-H]+;166.091:[C8H11N3O]+H+;195.0984:[C14H13N]+;196.1042:[C14H14N]+;197.1151:[C14H14N]+H+;198.0813:[C13H14NO-2H]+;199.0894:[C13H14NO-H]+;225.149:[C11H19N3O2]+;302.1431:[C21H21NO-H]+;339.2206:[C22H27NO2+H]+H+;413.2666:[C25H35NO4]+;414.2695:[C25H35NO4]+H+;415.2722:[C25H35NO4+H]+H+;416.2734:[C25H35NO4+2H]+H+;429.2372:[C28H31NO3]+;431.2765:[C24H37N3O4]+ UHFFFAOYSA PRLOSRGKIBCTDU 198.07877257329872 81.0698_7.8;83.0507_6.4;89.0588_14.3;129.0536_7.0;166.091_7.0;195.0984_19.5;196.1042_6.0;197.1151_16.9;198.0813_15.6;199.0894_9.7;225.149_5.3;302.1431_12.7;339.2206_10.0;413.2666_999.0;414.2695_259.5;415.2722_46.7;416.2734_8.2;429.2372_15.6;431.2765_7.1 19 47 1527 1527_CNP0102258 0.7825443531516405 0.909470233791536 InChI=1S/C34H50O8/c1-18(30(39)40)10-11-24(41-20(3)35)19(2)23-16-28(38)34(9)29-22(12-15-33(23,34)8)32(7)14-13-27(37)31(5,6)26(32)17-25(29)42-21(4)36/h10,19,23-26,28,38H,11-17H2,1-9H3,(H,39,40) 1492.0;1539.0;796.0;1639.0;896.0;1656.0;1756.0;1592.0;708.0;1439.0;1044.0;1056.0;1156.0;1044.0;1056.0;448.0;348.0;696.0;796.0;696.0;1244.0;448.0;348.0;1156.0;1044.0 2 71.0856:[C]([C])[C]([C])[C];81.0698:[C][C][C][C]([C])[C];83.0507:C([C])([C]([C])[C])=O;85.1015:[C][C][C][C]([C])[C];89.0588:C([C])(=O)O[C][C];95.0852:[C]([C])[C]([C])[C][C][C];97.1008:[C]([C])[C]([C])[C][C][C];109.1018:[C]1[C][C]=[C][C]([C])[C]1[C];129.0536:[C]([C]=C([C])C(=O)[O])[C][O];137.1309:[C]1[C][C]C([C])([C])[C]([C])[C]1[C];166.091:[C]([C]=[C][C])[C]([C]([C])[C])OC([C])=O;195.0984:[C]([C]=C([C])[C]=O)[C]([C]([C])[C])OC([C])=O;196.1042:[C]([C]=C([C])[C]=O)[C]([C]([C])[C])OC([C])=O;197.0788:[C]([C]=[C]C(=O)[O])[C]([C]([C])[C])OC([C])=O;197.1151:[C]([C]=C([C])C(=O)[O])[C][C]([C])[C][C][C][O];198.0813:[C]([C]=C([C])C(=O)[O])[C]([C][C])OC([C])=O;199.0894:[C]([C]=C([C])C(=O)[O])[C]([C][C])OC([C])=O;225.149:[C]1[C]C(C([C])([C])[C]([C][C]OC([C])=O)[C]1[C])=O;261.1452:[C]1[C]C(C([C])([C])[C]2[C][C]([C]=C([C])C12[C])OC([C])=O)=O;339.2206:[C]([C]=C([C])C(=O)[O])[C]([C]([C])[C]1[C][C]([C]([C])C1([C])[C][C])[O])OC([C])=O;413.2666:[C]1[C]C(C([C])([C])[C]C1([C])C=2[C][C]C3([C])[C]([C][C](C3([C])[C]2)[O])[C]([C])[C]([C])OC([C])=O)=O;414.2695:[C]1[C]C(C([C])([C])[C]2[C][C](C3=C([C][C]C4([C])[C]([C][C](C34[C])[O])[C][C])C12[C])OC([C])=O)=O;415.2722:[C]1[C]C(C([C])([C])[C]2[C][C](C3=C([C][C]C4([C])[C]([C][C](C34[C])[O])[C][C])C12[C])OC([C])=O)=O;429.2372:[C]([C]=C([C])C(=O)[O])[C]([C]([C])[C]1[C][C]C2([C])C(=[C][C][C]C12[C])[C]([C])OC([C])=O)OC([C])=O;431.2765:[C]([C])C1([C])C=2[C][C]C3([C])[C]([C][C](C3([C])C2[C]([C][C]1)OC([C])=O)[O])[C]([C])[C]([C])OC([C])=O 586.35056856 CNP0293544 C34H50O8 71.0856:[C5H9+H]+H+;81.0698:[C6H10-H]+;83.0507:[C5H8O-H]+;85.1015:[C6H10+2H]+H+;89.0588:[C4H6O2+2H]+H+;95.0852:[C7H11]+;97.1008:[C7H11+H]+H+;109.1018:[C8H10+2H]+H+;129.0536:[C6H8O3]+H+;137.1309:[C10H16]+H+;166.091:[C10H14O2]+;195.0984:[C11H14O3]+H+;196.1042:[C11H14O3+H]+H+;197.0788:[C10H13O4]+;197.1151:[C11H17O3]+;198.0813:[C10H15O4-H]+;199.0894:[C10H15O4]+;225.149:[C13H20O3]+H+;261.1452:[C16H22O3-H]+;339.2206:[C19H30O5]+H+;413.2666:[C26H39O4-2H]+;414.2695:[C26H39O4-H]+;415.2722:[C26H39O4]+;429.2372:[C25H34O6-H]+;431.2765:[C26H39O5]+ UHFFFAOYSA OVJVNUDIDQCECL 195.410396333542 71.0856_5.3;81.0698_7.8;83.0507_6.4;85.1015_6.0;89.0588_14.3;95.0852_11.3;97.1008_5.4;109.1018_10.6;129.0536_7.0;137.1309_6.4;166.091_7.0;195.0984_19.5;196.1042_6.0;197.0788_233.5;197.1151_16.9;198.0813_15.6;199.0894_9.7;225.149_5.3;261.1452_6.5;339.2206_10.0;413.2666_999.0;414.2695_259.5;415.2722_46.7;429.2372_15.6;431.2765_7.1 25 47 1527 1527_CNP0293544 0.9107077792465434 0.9044573966991866 InChI=1S/C34H50O8/c1-17(15-35)18(2)29(40)30(42-22(6)37)20(4)28-25(41-21(5)36)14-32(8)26-10-9-23-19(3)24(38)13-27(39)34(23)16-33(26,34)12-11-31(28,32)7/h17,19-20,23,25-28,30,35,39H,2,9-16H2,1,3-8H3 1492.0;1492.0;696.0;1156.0;1592.0;1492.0;808.0;1392.0;708.0;696.0;708.0;1244.0;708.0;1044.0;708.0;708.0;796.0;808.0;696.0;696.0;1244.0;1156.0 2 71.0856:[C][C][C][C][C];81.0698:[C]([C])[C][C]([C])[C];83.0507:[C]([C])C(=[C])[C]=O;85.1015:[C][C][C]([C])[C][C];95.0852:[C][C][C]([C])[C]([C])[C];97.1008:[C][C][C]([C])[C]([C])[C];129.0536:[C]([C])[C]([C]=O)OC([C])=O;166.091:[C]1([C])[C]C2([C][C]2[C])[C]([C]C1=O)[O];195.0984:[C]([C])([C])C(=[C])C([C]([C][C])OC([C])=O)=O;196.1042:[C]([C])([C])C(=[C])C([C]([C][C])OC([C])=O)=O;197.0788:[C]([C][O])C(=[C])C([C]([C][C])OC([C])=O)=O;197.1151:[C]([C])([C])C(=[C])C([C]([C][C])OC([C])=O)=O;198.0813:[C]([C][O])C(=[C])C([C]([C][C])OC([C])=O)=O;199.0894:[C]([C][O])C(=[C])C([C]([C][C])OC([C])=O)=O;251.0821:[C](=[C])C([C]([C]([C])[C][C]([C])OC([C])=O)OC([C])=O)=O;279.118:[C]([C])([C])C(=[C])C([C]([C]([C])[C][C]OC([C])=O)OC([C])=O)=O;339.2206:[C]([C])([C][O])C(=[C])C([C]([C]([C])[C]1[C]([C][C]([C])C1([C])[C])[O])OC([C])=O)=O;413.2666:[C]1[C][C]2[C]([C])C([C][C](C32[C]C43[C][C]C5([C])[C]([C]([C])[C]OC([C])=O)[C][C]C5([C])[C]14)[O])=O;414.2695:[C]1[C][C]2[C]([C])C([C][C](C32[C]C43[C][C]C5([C])[C]([C]([C])[C]OC([C])=O)[C][C]C5([C])[C]14)[O])=O;415.2722:[C]1[C][C]2[C]([C])C([C][C](C32[C]C43[C][C]C5([C])[C]([C]([C])[C]OC([C])=O)[C][C]C5([C])[C]14)[O])=O;429.2372:[C]1[C][C]C2([C]C32[C][C]C4([C])[C]([C]([C])[C]([C]=O)OC([C])=O)[C]([C]C4([C])[C]13)OC([C])=O)[C][O];431.2765:[C]1[C][C]2[C]([C])C([C][C](C32[C]C43[C][C]C5([C])[C]([C]([C])[C]OC([C])=O)[C]([C]C5([C])[C]14)[O])[O])=O 586.35056856 CNP0079477 C34H50O8 71.0856:[C5H9+H]+H+;81.0698:[C6H10-H]+;83.0507:[C5H6O]+H+;85.1015:[C6H10+2H]+H+;95.0852:[C7H12-H]+;97.1008:[C7H12]+H+;129.0536:[C6H8O3]+H+;166.091:[C10H13O2]+H+;195.0984:[C11H15O3]+;196.1042:[C11H15O3]+H+;197.0788:[C10H14O4-H]+;197.1151:[C11H15O3+H]+H+;198.0813:[C10H14O4]+;199.0894:[C10H14O4]+H+;251.0821:[C13H17O5-2H]+;279.118:[C15H20O5-H]+;339.2206:[C19H29O5+H]+H+;413.2666:[C26H38O4-H]+;414.2695:[C26H38O4]+;415.2722:[C26H38O4]+H+;429.2372:[C25H35O6-2H]+;431.2765:[C26H38O5]+H+ UHFFFAOYSA WXQMQNVSTFRQEU 194.33332921625137 71.0856_5.3;81.0698_7.8;83.0507_6.4;85.1015_6.0;95.0852_11.3;97.1008_5.4;129.0536_7.0;166.091_7.0;195.0984_19.5;196.1042_6.0;197.0788_233.5;197.1151_16.9;198.0813_15.6;199.0894_9.7;251.0821_5.7;279.118_5.2;339.2206_10.0;413.2666_999.0;414.2695_259.5;415.2722_46.7;429.2372_15.6;431.2765_7.1 22 47 1527 1527_CNP0079477 0.8355894064457513 0.9035819513119274 InChI=1S/C34H50O8/c1-18(30(39)40)10-11-25(41-20(3)35)19(2)23-16-28(42-21(4)36)34(9)29-22(12-15-33(23,34)8)32(7)14-13-27(38)31(5,6)26(32)17-24(29)37/h10,19,23-26,28,37H,11-17H2,1-9H3,(H,39,40) 1492.0;1539.0;796.0;1639.0;896.0;1656.0;1756.0;1592.0;708.0;1439.0;1044.0;1056.0;1156.0;1044.0;1256.0;448.0;348.0;1244.0;1156.0;1156.0;1244.0;448.0;348.0;1156.0;1044.0 2 71.0856:[C]([C])[C]([C])[C];81.0698:[C][C][C][C]([C])[C];83.0507:C([C])([C]([C])[C])=O;85.1015:[C][C][C][C]([C])[C];89.0588:C([C])(=O)O[C][C];95.0852:[C]([C])[C]([C])[C][C][C];97.1008:[C]([C])[C]([C])[C][C][C];109.1018:[C]1[C][C]=[C][C]([C])[C]1[C];129.0536:[C]([C]=C([C])C(=O)[O])[C][O];137.1309:[C]1[C][C]C([C])([C])[C]([C])[C]1[C];166.091:[C]([C]=[C][C])[C]([C]([C])[C])OC([C])=O;195.0984:[C]([C]=C([C])[C]=O)[C]([C]([C])[C])OC([C])=O;196.1042:[C]([C]=C([C])[C]=O)[C]([C]([C])[C])OC([C])=O;197.0788:[C]([C]=[C]C(=O)[O])[C]([C]([C])[C])OC([C])=O;197.1151:[C]([C]=C([C])[C]=O)[C]([C]([C])[C])OC([C])=O;198.0813:[C]([C]=C([C])C(=O)[O])[C]([C][C])OC([C])=O;199.0894:[C]([C]=C([C])C(=O)[O])[C]([C][C])OC([C])=O;261.1452:[C]1[C][C]=C([C][O])C2([C])[C]([C][C]([C][C])C12[C])OC([C])=O;279.118:[C]([C]=C([C])[C]=O)[C]([C]([C])[C][C][C]OC([C])=O)OC([C])=O;339.2206:[C]([C]=C([C])C(=O)[O])[C]([C]([C])[C]1[C][C]([C]([C])C1([C])[C][C])OC([C])=O)[O];413.2666:[C]1[C]C(C([C])([C])[C]2[C][C](C3=C([C][C]C([C])([C][C]([C])[C]([C])OC([C])=O)[C]3[C])C12[C])[O])=O;414.2695:[C]1[C]C(C([C])([C])[C]2[C][C](C3=C([C][C]C4([C])[C]([C][C](C34[C])OC([C])=O)[C][C])C12[C])[O])=O;415.2722:[C]1[C]C(C([C])([C])[C]2[C][C](C3=C([C][C]C4([C])[C]([C][C](C34[C])OC([C])=O)[C][C])C12[C])[O])=O;429.2372:[C]([C]=C([C])C(=O)[O])[C]([C]([C])[C]1[C][C](C2([C])C(=[C][C][C]C12[C])[C][C])OC([C])=O)OC([C])=O;431.2765:[C]([C])C1([C])C=2[C][C]C3([C])[C]([C][C](C3([C])C2[C]([C][C]1)[O])OC([C])=O)[C]([C])[C]([C])OC([C])=O 586.35056856 CNP0198546 C34H50O8 71.0856:[C5H9+H]+H+;81.0698:[C6H10-H]+;83.0507:[C5H8O-H]+;85.1015:[C6H10+2H]+H+;89.0588:[C4H6O2+2H]+H+;95.0852:[C7H11]+;97.1008:[C7H11+H]+H+;109.1018:[C8H10+2H]+H+;129.0536:[C6H8O3]+H+;137.1309:[C10H16]+H+;166.091:[C10H14O2]+;195.0984:[C11H14O3]+H+;196.1042:[C11H14O3+H]+H+;197.0788:[C10H13O4]+;197.1151:[C11H14O3+2H]+H+;198.0813:[C10H15O4-H]+;199.0894:[C10H15O4]+;261.1452:[C16H23O3-2H]+;279.118:[C15H20O5-H]+;339.2206:[C19H29O5+H]+H+;413.2666:[C26H39O4-2H]+;414.2695:[C26H39O4-H]+;415.2722:[C26H39O4]+;429.2372:[C25H34O6-H]+;431.2765:[C26H39O5]+ UHFFFAOYSA PIXCAIMOZGDGSW 194.1452294591219 71.0856_5.3;81.0698_7.8;83.0507_6.4;85.1015_6.0;89.0588_14.3;95.0852_11.3;97.1008_5.4;109.1018_10.6;129.0536_7.0;137.1309_6.4;166.091_7.0;195.0984_19.5;196.1042_6.0;197.0788_233.5;197.1151_16.9;198.0813_15.6;199.0894_9.7;261.1452_6.5;279.118_5.2;339.2206_10.0;413.2666_999.0;414.2695_259.5;415.2722_46.7;429.2372_15.6;431.2765_7.1 25 47 1527 1527_CNP0198546 0.9311680645441843 0.9009390283053308 InChI=1S/C34H50O8/c1-18(11-10-12-19(2)30(39)40)23-17-26(41-20(3)35)33(8)22-13-14-24-31(5,6)25(37)15-16-32(24,7)27(22)28(38)29(34(23,33)9)42-21(4)36/h12,18,23-26,29,37H,10-11,13-17H2,1-9H3,(H,39,40) 1060.0;1156.0;808.0;1144.0;696.0;796.0;1044.0;1492.0;1056.0;1508.0;1256.0;1156.0;1656.0;1056.0;1656.0;1756.0;1256.0;1244.0;1392.0;1144.0;1592.0;808.0;708.0;708.0;796.0;708.0 2 71.0856:[C]([C][C])[C][C];81.0698:[C][C][C][C]([C])[C];83.0507:[C]([C])=C([C])[C]=O;85.1015:[C]([C])[C]([C])[C][C];95.0852:[C]([C][C]=[C][C])[C][C];97.1008:[C]([C][C]=[C][C])[C][C];109.1018:[C]([C][C]=[C][C])[C]([C])[C];129.0536:C([C])(=O)O[C]([C]=O)[C][C];137.1309:[C]1[C][C]C([C])([C])[C]([C])[C]1[C];166.091:[C]([C][C])[C]([C])[C][C][C]OC([C])=O;195.0984:[C]([C][C]=C([C])C(=O)[O])[C]([C])[C][C][C][O];196.1042:[C]([C][C]=C([C])C(=O)[O])[C]([C])[C][C][C][O];197.0788:[C]([C][C][O])[C]([C])[C]C([C]OC([C])=O)=O;197.1151:[C]([C][C]=C([C])C(=O)[O])[C]([C])[C][C][C][O];198.0813:[C]([C][C][O])[C]([C])[C]C([C]OC([C])=O)=O;199.0894:[C]([C][C][O])[C]([C])[C]C([C]OC([C])=O)=O;225.149:[C]([C][C]=C([C])[C]=O)[C]([C])[C][C][C]OC([C])=O;251.0821:C([C])(=O)O[C]1[C][C]C([C])([C]([C]=O)OC([C])=O)[C]1[C];261.1452:[C]1[C]C2=C(C([C]([C]([C])[C]2[C])OC([C])=O)=O)C([C])([C])[C]1;279.118:C([C])(=O)O[C]1[C][C]C2([C])[C](C([C]=[C]C12[C])=O)OC([C])=O;302.1431:[C]1[C]C2=C(C([C]([C]([C])[C]2[C])OC([C])=O)=O)C([C])([C][C][C][O])[C]1;413.2666:[C]1[C]C2=C(C([C](C3([C])[C]([C][C]C23[C])[C][C])OC([C])=O)=O)C4([C])[C][C][C](C([C])([C])[C]14)[O];414.2695:[C]1[C]C2=C(C([C](C3([C])[C]([C][C]C23[C])[C][C])OC([C])=O)=O)C4([C])[C][C][C](C([C])([C])[C]14)[O];415.2722:[C]1[C]C2=C(C([C](C3([C])[C]([C][C]C23[C])[C][C])OC([C])=O)=O)C4([C])[C][C][C](C([C])([C])[C]14)[O];429.2372:[C]1[C]C2=C(C([C](C3([C])[C][C][C](C23[C])O[C]=O)OC([C])=O)=O)C4([C])[C][C][C](C([C])([C])[C]14)[O];431.2765:[C]1[C]C2=C(C([C](C3([C])[C]([C][C](C23[C])[O])[C][C])OC([C])=O)=O)C4([C])[C][C][C](C([C])([C])[C]14)[O] 586.3505685599999 CNP0343821 C34H50O8 71.0856:[C5H9+H]+H+;81.0698:[C6H10-H]+;83.0507:[C5H5O+H]+H+;85.1015:[C6H11+H]+H+;95.0852:[C7H11]+;97.1008:[C7H11+H]+H+;109.1018:[C8H12]+H+;129.0536:[C6H7O3+H]+H+;137.1309:[C10H16]+H+;166.091:[C10H16O2-2H]+;195.0984:[C11H17O3-2H]+;196.1042:[C11H17O3-H]+;197.0788:[C10H13O4]+;197.1151:[C11H17O3]+;198.0813:[C10H13O4]+H+;199.0894:[C10H13O4+H]+H+;225.149:[C13H18O3+2H]+H+;251.0821:[C13H17O5-2H]+;261.1452:[C16H20O3]+H+;279.118:[C15H17O5+H]+H+;302.1431:[C18H24O4-2H]+;413.2666:[C26H38O4-H]+;414.2695:[C26H38O4]+;415.2722:[C26H38O4]+H+;429.2372:[C25H34O6-H]+;431.2765:[C26H38O5]+H+ UHFFFAOYSA QLPXRZYNNFETED 193.5773663086755 71.0856_5.3;81.0698_7.8;83.0507_6.4;85.1015_6.0;95.0852_11.3;97.1008_5.4;109.1018_10.6;129.0536_7.0;137.1309_6.4;166.091_7.0;195.0984_19.5;196.1042_6.0;197.0788_233.5;197.1151_16.9;198.0813_15.6;199.0894_9.7;225.149_5.3;251.0821_5.7;261.1452_6.5;279.118_5.2;302.1431_12.7;413.2666_999.0;414.2695_259.5;415.2722_46.7;429.2372_15.6;431.2765_7.1 26 47 1527 1527_CNP0343821 0.9206352539297165 0.8940559360167857 InChI=1S/C34H50O8/c1-10-41-30(40)19(3)14-21(36)13-18(2)22-15-26(39)34(9)29-23(37)16-25-31(5,6)27(42-20(4)35)11-12-32(25,7)28(29)24(38)17-33(22,34)8/h18-19,22-23,25,27,37H,10-17H2,1-9H3 1244.0;1144.0;1144.0;1256.0;796.0;1156.0;896.0;708.0;808.0;696.0;908.0;1044.0;1056.0;448.0;1144.0;1056.0;1056.0;796.0;796.0;1044.0 2 71.0856:[C]([C])([C])[C][C];81.0698:[C][C][C][C]([C])[C];83.0507:[C]([C])[C]C([C])=O;85.1015:[C][C][C][C]([C])[C];89.0588:[C]([C])C(=O)O[C];129.0536:[C]([C])([C][C]=O)C(=O)O[C];137.1309:[C]1[C][C]C([C])([C])[C]([C])[C]1[C];166.091:[C]1[C][C](C([C])([C])[C][C]1[C])O[C]=O;195.0984:[C]([C])([C]C([C][C]([C])[C]=O)=O)[C][C][C]=O;196.1042:[C]([C])([C]C([C][C]([C])[C]=O)=O)[C][C][C]=O;197.1151:[C]([C])OC([C]([C])[C]C([C][C]([C])[C])=O)=O;225.149:[C]1[C][C](C([C])([C])[C]([C][C][O])[C]1[C])OC([C])=O;261.1452:[C]([C])([C])[C]1[C]C(C2([C])C([C]([C])[O])=[C]C([C]C12[C])=O)=O;301.141:[C]([C])([C]C([C])=O)[C]1[C]C(C2([C])C([C]([C])[O])=[C]C([C]C12[C])=O)=O;302.1431:[C]([C])([C]C([C])=O)[C]1[C]C(C2([C])C([C]([C])[O])=[C]C([C]C12[C])=O)=O;413.2666:[C]1[C][C]C([C])([C])[C]2[C][C](C3=C(C([C]C4([C])[C]([C]C(C34[C])=O)[C]([C])[C][C]=O)=O)C12[C])[O];414.2695:[C]1[C][C]C([C])([C])[C]2[C][C](C3=C(C([C]C4([C])[C]([C]C(C34[C])=O)[C]([C])[C][C]=O)=O)C12[C])[O];415.2722:[C]1[C][C]C([C])([C])[C]2[C][C](C3=C(C([C]C4([C])[C]([C]C(C34[C])=O)[C]([C])[C][C]=O)=O)C12[C])[O];429.2372:[C]([C])([C]C([C][C]([C])C(=O)O[C])=O)[C]1[C]C(C2([C])C=3[C]([C][C][C]([C])C3C([C]C12[C])=O)[O])=O;431.2765:[C]1[C][C](C([C])([C])[C]2[C][C](C3=C(C([C]C4([C])[C]([C]C(C34[C])=O)[C][C])=O)C12[C])[O])OC([C])=O 586.3505685599999 CNP0212409 C34H50O8 71.0856:[C5H9+H]+H+;81.0698:[C6H11-2H]+;83.0507:[C5H8O-H]+;85.1015:[C6H11+H]+H+;89.0588:[C4H6O2+2H]+H+;129.0536:[C6H8O3]+H+;137.1309:[C10H17]+;166.091:[C10H15O2-H]+;195.0984:[C11H15O3]+;196.1042:[C11H15O3]+H+;197.1151:[C11H18O3-H]+;225.149:[C13H22O3-H]+;261.1452:[C16H21O3]+;301.141:[C18H23O4-2H]+;302.1431:[C18H23O4-H]+;413.2666:[C26H36O4]+H+;414.2695:[C26H36O4+H]+H+;415.2722:[C26H36O4+2H]+H+;429.2372:[C25H33O6]+;431.2765:[C26H37O5+H]+H+ UHFFFAOYSA PCOWDCXEKLHAGL 192.0984528246161 71.0856_5.3;81.0698_7.8;83.0507_6.4;85.1015_6.0;89.0588_14.3;129.0536_7.0;137.1309_6.4;166.091_7.0;195.0984_19.5;196.1042_6.0;197.1151_16.9;225.149_5.3;261.1452_6.5;301.141_68.8;302.1431_12.7;413.2666_999.0;414.2695_259.5;415.2722_46.7;429.2372_15.6;431.2765_7.1 20 47 1527 1527_CNP0212409 1.0 0.8619796762593609 InChI=1S/C34H50O8/c1-6-7-8-9-10-11-14-24(36)15-12-13-16-27(37)42-32-19-22(3)33(40)25(28(32)31(32,4)5)18-23(20-35)30(39)34(41)26(33)17-21(2)29(34)38/h12-13,15-18,22,24-26,28,30,35-36,39-41H,6-11,14,19-20H2,1-5H3 348.0;1056.0;696.0;348.0;796.0;1056.0;908.0;1072.0;1508.0;1072.0;708.0;808.0;708.0;696.0;708.0;796.0;1756.0;708.0;1044.0;1056.0;796.0;1244.0;1144.0;1244.0;1144.0;1044.0;1044.0;1044.0;896.0 2 71.0856:[C]([C])[C][C][C];81.0698:C1([C])([C])[C][C]1[C];83.0507:[C]([C]=[C][C][O])=[C];85.1015:[C]([C])[C][C][C][C];97.1008:[C]([C])[C][C][C][C][C];109.1018:[C]([C])[C][C]1[C]C1([C])[C];129.0536:[C]([C]=[C][C][O])=[C]C(=O)[O];137.1309:[C]([C])[C][C][C][C][C][C][C][C];149.0238:C1([C])=[C][C]C(C1=O)([C]([C])[O])[O];163.1472:[C]([C])[C][C][C][C][C][C][C][C]=[C][C];166.091:[C]([C])[C][C][C]([C]=[C][C]=[C][C]=O)[O];195.0984:[C]([C])[C][C][C][C]([C]=[C][C]=[C]C(=O)[O])[O];196.1042:[C]([C])[C][C][C][C]([C]=[C][C]=[C]C(=O)[O])[O];197.0788:C1([C])=[C][C]C(C1=O)([C](C(=[C])[C][O])[O])[O];197.1151:[C]([C])[C][C][C][C]([C]=[C][C]=[C]C(=O)[O])[O];198.0813:C1([C])=[C][C]C(C1=O)([C](C(=[C])[C][O])[O])[O];199.0894:[C]([C])C(C([C]([C])[C]([C][C])[O])([C][O])[O])=O;225.149:[C]([C])[C][C][C][C][C][C]([C]=[C][C]=[C]C(=O)[O])[O];251.0821:[C]1=[C][C]2C([C][C])([C][C]=C([C][O])[C](C2(C1=O)[O])[O])[O];261.1452:C1([C])=[C][C](C2([C]([C])[C][C]3[C]([C]2)C3([C])[C])[O])[C](C1=O)[O];279.118:C1([C])=[C][C]2C([C]([C])[C])([C][C]=C([C][O])[C](C2(C1=O)[O])[O])[O];301.141:[C]([C]=[C])=[C]C(=O)OC12[C][C]([C])[C]([C]([C]=[C][C][O])[C]2C1([C])[C])[O];302.1431:[C]([C]=[C])=[C]C(=O)OC12[C][C]([C])[C]([C]([C]=[C][C][O])[C]2C1([C])[C])[O];413.2666:[C]([C])[C][C][C][C][C][C][C]([C]=[C][C]=[C]C(=O)OC12[C][C]([C])[C]([C]([C]=[C])[C]2C1([C])[C])[O])[O];414.2695:[C]([C])[C][C][C][C][C][C][C]([C]=[C][C]=[C]C(=O)OC12[C][C]([C])[C]([C]([C]=[C])[C]2C1([C])[C])[O])[O];415.2722:[C]([C])[C][C][C][C][C][C][C]([C]=[C][C]=[C]C(=O)OC12[C][C]([C])[C]([C]([C]=[C])[C]2C1([C])[C])[O])[O];429.2372:[C]([C])[C][C]([C]=[C][C]=[C]C(=O)OC12[C][C]([C])C([C][C]2C1([C])[C])([C]3[C]=C([C])C([C]3[O])=O)[O])[O];431.2765:[C]([C])[C][C][C][C][C][C]([C]=[C][C]=[C]C(=O)OC12[C][C]([C])[C]([C]([C]=[C][C][O])[C]2C1([C])[C])[O])[O];453.1835:[C]([C]=[C][C]([C])[O])=[C]C(=O)OC12[C][C]([C])C3([C]([C]=[C][C](C4([C]3[C]=C([C])C4=O)[O])[O])[C]2C1([C])[C])[O] 586.35056856 CNP0121244 C34H50O8 71.0856:[C5H11]+;81.0698:[C6H9]+;83.0507:[C5H6O]+H+;85.1015:[C6H13]+;97.1008:[C7H14-H]+;109.1018:[C8H13]+;129.0536:[C6H6O3+2H]+H+;137.1309:[C10H18-H]+;149.0238:[C8H7O3-2H]+;163.1472:[C12H20-H]+;166.091:[C10H14O2]+;195.0984:[C11H16O3-H]+;196.1042:[C11H16O3]+;197.0788:[C10H12O4]+H+;197.1151:[C11H16O3]+H+;198.0813:[C10H12O4+H]+H+;199.0894:[C10H13O4+H]+H+;225.149:[C13H20O3]+H+;251.0821:[C13H15O5]+;261.1452:[C16H21O3]+;279.118:[C15H20O5-H]+;301.141:[C18H23O4-2H]+;302.1431:[C18H23O4-H]+;413.2666:[C26H39O4-2H]+;414.2695:[C26H39O4-H]+;415.2722:[C26H39O4]+;429.2372:[C25H33O6]+;431.2765:[C26H39O5]+;453.1835:[C26H31O7-2H]+ UHFFFAOYSA DCYJJWCJHZMRCT 185.2064904500314 71.0856_5.3;81.0698_7.8;83.0507_6.4;85.1015_6.0;97.1008_5.4;109.1018_10.6;129.0536_7.0;137.1309_6.4;149.0238_13.0;163.1472_7.7;166.091_7.0;195.0984_19.5;196.1042_6.0;197.0788_233.5;197.1151_16.9;198.0813_15.6;199.0894_9.7;225.149_5.3;251.0821_5.7;261.1452_6.5;279.118_5.2;301.141_68.8;302.1431_12.7;413.2666_999.0;414.2695_259.5;415.2722_46.7;429.2372_15.6;431.2765_7.1;453.1835_5.7 29 47 1527 1527_CNP0121244 0.8465534130666054 0.8244841120353368 InChI=1S/C34H50O8/c1-19(35)39-24-13-15-30(7)22-18-26(40-20(2)36)34-27(37)42-32(9,25-12-14-28(3,4)41-25)33(34,38)17-16-31(34,8)21(22)10-11-23(30)29(24,5)6/h18,21,23-26,38H,10-17H2,1-9H3 708.0;1504.0;1256.0;1404.0;796.0;1156.0;1492.0;1056.0;1392.0;1056.0;1156.0;1044.0;1056.0;908.0;1144.0;1651.0;1404.0;1492.0;1392.0;1504.0;1404.0;1144.0 2 71.0856:[C]([C])[C]([C])[C];81.0698:[C][C][C][C]([C])[C];83.0507:[C]1[C][C]O[C]1[C];85.1015:[C][C][C][C]([C])[C];95.0852:[C][C][C][C]([C])[C][C];97.1008:[C][C][C][C]([C])[C][C];137.1309:[C]1[C][C]C([C])([C])[C]([C])[C]1[C];166.091:[C]1[C][C](C([C])([C])[C][C]1[C])O[C]=O;197.0788:[C]1[C][C]([C])C([C]OC([C])=O)([C]=O)[C]1[O];198.0813:[C]1[C][C](C([C])([C][O])O[C]=O)OC1([C])[C];199.0894:[C]1[C][C](C([C])([C][O])O[C]=O)OC1([C])[C];225.149:[C]1[C][C](C([C])([C]([C][C][C][C])[O])[O])OC1([C])[C];251.0821:[C]1[C]C2([C])[C][C]=[C][C](C2(C(=O)[O])[C]1[O])OC([C])=O;279.118:[C]1[C]C2([C])[C][C]=[C][C](C32C(=O)O[C]([C])C13[O])OC([C])=O;301.141:[C]1[C][C]2C(=[C][C](C3([C]=O)C2([C])[C][C][C]3[O])OC([C])=O)[C]([C])[C]1;302.1431:[C]1[C][C]2C(=[C][C](C3([C]=O)C2([C])[C][C][C]3[O])OC([C])=O)[C]([C])[C]1;413.2666:[C]1[C][C]2C(=[C][C]C34C(=O)OC([C])([C]5[C][C]C([C])([C])O5)C4([C][C]C23[C])[O])C([C])([C][C])[C]1;414.2695:[C]1[C][C]2C(=[C][C]C34C(=O)OC([C])([C]5[C][C]C([C])([C])O5)C4([C][C]C23[C])[O])C([C])([C][C])[C]1;415.2722:[C]1[C][C]2C(=[C][C]C34C(=O)OC([C])([C]5[C][C]C([C])([C])O5)C4([C][C]C23[C])[O])C([C])([C][C])[C]1;429.2372:[C]1[C][C]2C(=[C][C](C34C(=O)OC([C])([C]5[C][C]C([C])([C])O5)C4([C][C]C23[C])[O])O[C]=O)[C]([C])[C]1;431.2765:[C]1[C][C]2C(=[C][C](C34C(=O)O[C]([C])C4([C][C]C23[C])[O])OC([C])=O)C5([C])[C][C][C]C([C])([C])[C]15;529.4028:[C]1[C][C]2C(=[C][C]([C]3C2([C])[C][C]C3([C]([C])[C]4[C][C]C([C])([C])O4)[O])OC([C])=O)C5([C])[C][C][C](C([C])([C])[C]15)O[C][C] 586.3505685599999 CNP0117392 C34H50O8 71.0856:[C5H10]+H+;81.0698:[C6H11-2H]+;83.0507:[C5H8O-H]+;85.1015:[C6H11+H]+H+;95.0852:[C7H12-H]+;97.1008:[C7H12]+H+;137.1309:[C10H17]+;166.091:[C10H15O2-H]+;197.0788:[C10H12O4]+H+;198.0813:[C10H15O4-H]+;199.0894:[C10H15O4]+;225.149:[C13H22O3-H]+;251.0821:[C13H14O5]+H+;279.118:[C15H17O5+H]+H+;301.141:[C18H22O4-H]+;302.1431:[C18H22O4]+;413.2666:[C26H37O4]+;414.2695:[C26H37O4]+H+;415.2722:[C26H37O4+H]+H+;429.2372:[C25H33O6]+;431.2765:[C26H36O5+2H]+H+;529.4028:[C33H50O5+2H]+H+ UHFFFAOYSA BGUKCTXDSKFYQI 177.15012665325233 71.0856_5.3;81.0698_7.8;83.0507_6.4;85.1015_6.0;95.0852_11.3;97.1008_5.4;137.1309_6.4;166.091_7.0;197.0788_233.5;198.0813_15.6;199.0894_9.7;225.149_5.3;251.0821_5.7;279.118_5.2;301.141_68.8;302.1431_12.7;413.2666_999.0;414.2695_259.5;415.2722_46.7;429.2372_15.6;431.2765_7.1;529.4028_7.1 22 47 1527 1527_CNP0117392 0.8272485968657947 0.8066226414503735 InChI=1S/C32H49N3O7/c1-6-7-8-26(29(39)40)34-28(38)19(2)33-27(37)18-42-35-22-11-14-30(4)21(17-22)9-10-23-24(30)12-15-31(5)25(23)13-16-32(31,41)20(3)36/h17,19,23-26,41H,6-16,18H2,1-5H3,(H,33,37)(H,34,38)(H,39,40)/p-1 653.0;1492.0;1056.0;1592.0;853.0;1392.0;1392.0;1392.0;653.0;1018.0;1118.0;1118.0;865.0;1001.0;1001.0;1101.0;796.0;670.0;1001.0;1156.0;1201.0;1101.0;808.0;708.0;796.0;896.0;1044.0;853.0 2 71.0856:[C]([C])[C][C][C];81.0698:[C][C][C][C]([C])[C];83.0507:[C]([C])[C]C([C])=O;85.1015:[C][C][C][C]([C])[C];89.0588:[C]([C])[C]C(=O)[O];95.0852:[C][C]C(=[C])[C]([C])[C];97.1008:[C]([C])[C]([C])[C][C][C];109.1018:[C][C]C(=[C])[C]([C])[C][C];129.0536:[C]([C])C(=N[C]C(=O)[O])[O];133.0864:[C][C]C1=[C]C([C][C][C]1[C])=[N];137.1309:[C][C]C1=[C]C([C][C][C]1[C])=[N];163.1472:[C]1[C]C2=[C]C([C][C]C2([C])[C][C]1)=[N];166.091:[C]([C])[C][C][C](C(=O)[O])N=[C][C][C];197.0788:[C][C][C]=NO[C]C(=N[C]([C])C(=[N])[O])[O-];198.0813:[C][C][C]=NO[C]C(=N[C]([C])C(=[N])[O])[O-];199.0894:[C][C][C]=NO[C]C(=N[C]([C])C(=[N])[O])[O-];201.0746:[C]([C])[C](C(=O)[O])N=C([C]([C])N=[C][O-])[O];217.0687:[C]([C])(C(=N[C]([C])C(=O)[O])[O])N=C([C][O])[O-];232.1295:[C]1[C]C2=[C]C([C][C]C2([C])[C][C]1)=NO[C]C(=[N])[O-];279.118:[C]([C])[C][C][C](C(=O)[O])N=[C][C]([C])N=C([C]ON=[C][C])[O-];301.141:[C]1[C]C2=[C]C([C][C]C2([C])[C][C]1)=NO[C]C(=N[C]([C])C(=[N])[O])[O-];302.1431:[C]1[C]C2=[C]C([C][C]C2([C])[C][C]1)=NO[C]C(=N[C]([C])C(=[N])[O])[O-];339.2206:[C]1[C]C2=[C]C([C][C]C2([C])[C]3[C][C]C4([C])[C]([C][C][C]4C([C])=O)[C]13)=NO[C];413.2666:[C]1[C]C2=[C]C([C][C]C2([C])[C]3[C][C]C4([C])[C]([C][C]C4(C([C])=O)[O])[C]13)=NO[C][C]=N[C][C];415.2722:[C]1[C]C2=[C]C([C][C]C2([C])[C]3[C][C]C4([C])[C]([C][C]C4(C([C])=O)[O])[C]13)=NO[C]C(=N[C])[O-];416.2734:[C]1[C]C2=[C]C([C][C]C2([C])[C]3[C][C]C4([C])[C]([C][C]C4(C([C])=O)[O])[C]13)=NO[C]C(=N[C])[O-];429.2372:[C]1[C]C2=[C]C([C][C]C2([C])[C]3[C][C][C]([C])[C][C]13)=NO[C]C(=N[C]([C])C(=N[C]C(=O)[O])[O])[O-];431.2765:[C]1[C]C2=[C]C([C][C]C2([C])[C]3[C][C]C4([C])[C]([C][C][C]4[O])[C]13)=NO[C]C(=N[C]([C])C(=[N])[O])[O-] 586.3497744559099 CNP0106290 C32H48N3O7- 71.0856:[C5H10]+H+;81.0698:[C6H10-H]+;83.0507:[C5H6O]+H+;85.1015:[C6H10+2H]+H+;89.0588:[C4H6O2+2H]+H+;95.0852:[C7H10]+H+;97.1008:[C7H12]+H+;109.1018:[C8H12]+H+;129.0536:[C5H7NO3]+;133.0864:[C9H12N-H]+;137.1309:[C9H12N+2H]+H+;163.1472:[C11H14N+2H]+H+;166.091:[C9H14NO2-2H]+;197.0788:[C8H11N3O3]+;198.0813:[C8H11N3O3]+H+;199.0894:[C8H11N3O3+H]+H+;201.0746:[C8H11N2O4+H]+H+;217.0687:[C8H11N2O5+H]+H+;232.1295:[C13H16N2O2]+;279.118:[C13H18N3O4-H]+;301.141:[C16H21N3O3-2H]+;302.1431:[C16H21N3O3-H]+;339.2206:[C22H30NO2-H]+;413.2666:[C25H36N2O3]+H+;415.2722:[C24H33N2O4+H]+H+;416.2734:[C24H33N2O4+2H]+H+;429.2372:[C23H31N3O5]+;431.2765:[C24H34N3O4+2H]+H+ UHFFFAOYSA VPBDKCJWEFIYJT 173.3123792301656 71.0856_5.3;81.0698_7.8;83.0507_6.4;85.1015_6.0;89.0588_14.3;95.0852_11.3;97.1008_5.4;109.1018_10.6;129.0536_7.0;133.0864_6.6;137.1309_6.4;163.1472_7.7;166.091_7.0;197.0788_233.5;198.0813_15.6;199.0894_9.7;201.0746_15.6;217.0687_16.9;232.1295_5.2;279.118_5.2;301.141_68.8;302.1431_12.7;339.2206_10.0;413.2666_999.0;415.2722_46.7;416.2734_8.2;429.2372_15.6;431.2765_7.1 28 47 1527 1527_CNP0106290 0.7317592928434599 0.8058066300965345 InChI=1S/C34H50O8/c1-6-7-8-9-10-11-12-13-14-15-16-17-24(36)41-32-19-22(3)33(39)23-18-21(2)27(37)34(23,40)29(38)31(20-35)28(42-31)25(33)26(32)30(32,4)5/h14-18,22-23,25-26,28-29,35,38-40H,6-13,19-20H2,1-5H3 348.0;696.0;908.0;348.0;1616.0;696.0;696.0;696.0;1392.0;696.0;796.0;708.0;1044.0;1044.0;1256.0;1144.0;1516.0;1144.0;1616.0;1492.0;1156.0;1044.0;1044.0;1056.0;1244.0;1144.0;1044.0;1044.0;1044.0;896.0 2 71.0856:[C]([C])[C][C][C];81.0698:[C]([C])[C]=[C][C]=[C];83.0507:[C](=[C])[C]=[C][C]=O;85.1015:[C]([C])[C][C][C][C];89.0588:[C]([C][O])([C])[C][O];95.0852:[C]([C])[C][C]=[C][C]=[C];97.1008:[C]([C])[C][C][C][C]=[C];109.1018:[C]([C])[C][C][C]=[C][C]=[C];129.0536:[C][C][C]1C([C][O])([C][O])O1;137.1309:[C]([C])[C][C][C][C][C]=[C][C]=[C];163.1472:[C]([C])[C][C][C][C][C][C][C]=[C][C]=[C];166.091:[C]([C])[C][C][C][C]=[C][C]=[C]C(=O)[O];195.0984:[C]1([C])[C]C2([C]([C][C]1[O])C2([C])[C])O[C]=O;196.1042:[C]1([C])[C]C2([C]([C][C]1[O])C2([C])[C])O[C]=O;197.0788:C1([C])=[C][C]C(C1=O)([C](C2([C])[C]O2)[O])[O];197.1151:[C]1([C])[C]C2([C]([C][C]1[O])C2([C])[C])O[C]=O;198.0813:C1([C])=[C][C]C(C1=O)([C]([C]([C][O])[C])[O])[O];199.0579:[C]1=[C][C]C(C1=O)([C](C2([C][O])[C]O2)[O])[O];199.0894:C1([C])=[C][C]C(C1=O)([C]([C]([C][O])[C])[O])[O];201.0746:C([C])(=[C])C([C]([C](C1([C][O])[C]O1)[O])[O])=O;225.149:[C]1([C])[C][C]2[C]([C]([C]3[C]([C][O])O3)[C]1[O])C2([C])[C];251.0821:C1([C])=[C][C]2C([C][C])([C][C]3[C]([C](C2(C1=O)[O])[O])O3)[O];261.1452:[C]([C])=[C][C]=[C]C(=O)OC12[C][C]([C])[C]([C][C]2C1([C])[C])[O];279.118:C1([C])=[C][C]2C([C]([C])[C])([C][C]3C([C])([C](C2(C1=O)[O])[O])O3)[O];413.2666:[C]([C])[C][C][C][C][C][C][C][C]=[C][C]=[C]C(=O)OC12[C][C]([C])[C]([C]([C]2C1([C])[C])[C]3[C]O3)[O];414.2695:[C]([C])[C][C][C][C][C][C][C][C]=[C][C]=[C]C(=O)OC12[C][C]([C])[C]([C]([C]2C1([C])[C])[C]3[C]O3)[O];415.2722:[C]([C])[C][C][C][C][C][C][C][C]=[C][C]=[C]C(=O)OC12[C][C]([C])[C]([C]([C]2C1([C])[C])[C]3[C]O3)[O];429.2372:[C]([C])[C][C]=[C][C]=[C]C(=O)OC12[C][C]([C])C([C]3[C]=C([C])C(C3([C][O])[O])=O)([C][C]2C1([C])[C])[O];431.2765:[C]([C])[C][C][C][C][C][C][C]=[C][C]=[C]C(=O)OC12[C][C]([C])[C]([C]([C]2C1([C])[C])[C]3[C]([C][O])O3)[O];453.1835:[C]([C])[C]=[C][C]=[C]C(=O)OC12[C][C]([C])C3([C]4[C]=C([C])C(C4([C]([C]5[C]([C]3[C]2C1([C])[C])O5)[O])[O])=O)[O] 586.35056856 CNP0222260 C34H50O8 71.0856:[C5H11]+;81.0698:[C6H8]+H+;83.0507:[C5H4O+2H]+H+;85.1015:[C6H13]+;89.0588:[C4H6O2+2H]+H+;95.0852:[C7H10]+H+;97.1008:[C7H12]+H+;109.1018:[C8H12]+H+;129.0536:[C6H8O3]+H+;137.1309:[C10H16]+H+;163.1472:[C12H20-H]+;166.091:[C10H14O2]+;195.0984:[C11H15O3]+;196.1042:[C11H15O3]+H+;197.0788:[C10H10O4+2H]+H+;197.1151:[C11H15O3+H]+H+;198.0813:[C10H12O4+H]+H+;199.0579:[C9H9O5+H]+H+;199.0894:[C10H12O4+2H]+H+;201.0746:[C9H11O5+H]+H+;225.149:[C13H19O3+H]+H+;251.0821:[C13H14O5]+H+;261.1452:[C16H21O3]+;279.118:[C15H18O5]+H+;413.2666:[C26H39O4-2H]+;414.2695:[C26H39O4-H]+;415.2722:[C26H39O4]+;429.2372:[C25H33O6]+;431.2765:[C26H39O5]+;453.1835:[C26H31O7-2H]+ UHFFFAOYSA BRIOQTDLFXBKFB 173.13704957544826 71.0856_5.3;81.0698_7.8;83.0507_6.4;85.1015_6.0;89.0588_14.3;95.0852_11.3;97.1008_5.4;109.1018_10.6;129.0536_7.0;137.1309_6.4;163.1472_7.7;166.091_7.0;195.0984_19.5;196.1042_6.0;197.0788_233.5;197.1151_16.9;198.0813_15.6;199.0579_31.1;199.0894_9.7;201.0746_15.6;225.149_5.3;251.0821_5.7;261.1452_6.5;279.118_5.2;413.2666_999.0;414.2695_259.5;415.2722_46.7;429.2372_15.6;431.2765_7.1;453.1835_5.7 30 47 1527 1527_CNP0222260 0.818237201009097 0.7445824316510876 InChI=1S/C36H46N2O5/c1-3-4-5-6-7-13-32(40)24-33(41)17-16-28-22-35(43-2)34(42)21-30(28)20-31-25-38-36(37)23-29(31)15-14-27-11-8-10-26(19-27)12-9-18-39/h8,10-11,16-17,19,21-23,25,39,42H,3-7,9,12-15,18,20,24H2,1-2H3,(H2,37,38) 348.0;1672.0;796.0;348.0;1772.0;1291.0;1772.0;796.0;1772.0;696.0;1772.0;796.0;696.0;696.0;2648.0;2548.0;1101.0;696.0;1244.0;1572.0;1772.0;796.0;696.0;1572.0;1201.0;1465.0;2548.0;1672.0;908.0 2 71.0856:[C]([C])[C][C][C];81.0698:[c]([c][c])[c][C][C];83.0507:[C]([C])[C][C][C]=O;85.1015:[C]([C])[C][C][C][C];95.0852:[c]([c][c])c([C][C])[c];109.1018:[C]([C])[C][C][C][C][C][C];129.0536:[c]1[c]c(=[N])n[c]c1[C][c][c];133.0864:[C]([C])c1[c]c(=[N])n[c]c1[C];149.0238:[C](=[C][c][c]c([c][O])O[C])[C]=O;166.091:[C]([C])[C][C][C]C([C]C([C]=[C])=O)=O;191.0222:[C](=[C][c][c]c([c][O])O[C])C([C][C]=O)=O;195.0984:[c]1[c][c]c([C][C]c2[c]c(=[N])n[c][c]2)[c][c]1;196.1042:[c]1[c][c]c([C][C]c2[c]c(=[N])n[c][c]2)[c][c]1;197.1151:[c]1[c][c]c([C][C]c2[c]c(=[N])n[c][c]2)[c][c]1;198.0813:[C]([C][c])c1[c]c(=[N])n[c]c1[C][c][c][c][O];199.0894:[C]([C][c])c1[c]c(=[N])n[c]c1[C][c][c][c][O];201.0746:[C]=[C]c1[c]c(c([c]c1[C][c][c][n])[O])O[C];225.149:[c]1[c][c]c([C][C]c2[c]c(=[N])n[c]c2[C])[c]c1[C];232.1295:[C]=[C]c1[c]c(c([c]c1[C][c][c]nc=[N])[O])O[C];261.1452:[C]([C])[C][C][C][C][C]C([C]C([C]=[C][c][c][c][c][O])=O)=O;279.118:[C]([C][c][c])c1[c]c(=[N])n[c]c1[C]c2[c]c(c([c][c]2)O[C])[O];301.141:[C]([C])[C][C][C][C]C([C]C([C]=[C]c1[c]c(c([c][c]1)[O])O[C])=O)=O;302.1431:[C]([C])[C][C][C][C]C([C]C([C]=[C]c1[c]c(c([c][c]1)[O])O[C])=O)=O;339.2206:[C]([C])[C][C][C][C][C]C([C]C([C]=[C][c][c][C]c1[c]nc([c]c1[C])=[N])=O)=O;413.2666:[C]([C])[C][C][C][C][C]C([C]C([C]=[C]c1[c]c(c([c]c1[C]c([c][n])c([C])[c])[O])O[C])=O)=O;414.2695:[C]([C])[C][C][C][C][C]C([C]C([C]=[C]c1[c]c(c([c]c1[C]c([c][n])[c][C][C])[O])O[C])=O)=O;429.2372:[C]([C])[C][C][C][C][C]C([C]C([C]=[C]c([c])c([C]c1[c]nc([c]c1[C][C]c([c][c])[c])=[N])[c])=O)=O;431.2765:[C]([C])[C][C][C][C][C]C([C]C([C]=[C][c][c][C]c1[c]nc([c]c1[C][C]c2[c][c][c][c][c]2)=[N])=O)=O;453.1835:[c]1[c][c]c([C][C]c2[c]c(=[N])n[c]c2[C]c3[c]c([c][c]c3[C]=[C]C([C][C]=O)=O)[O])[c]c1[C][C][C][O] 586.340672572 CNP0060592 C36H46N2O5 71.0856:[C5H11]+;81.0698:[C6H7+H]+H+;83.0507:[C5H8O-H]+;85.1015:[C6H13]+;95.0852:[C7H8+2H]+H+;109.1018:[C8H15-2H]+;129.0536:[C8H7N2-2H]+;133.0864:[C8H10N2-H]+;149.0238:[C8H7O3-2H]+;166.091:[C10H14O2]+;191.0222:[C10H9O4-2H]+;195.0984:[C13H12N2-H]+;196.1042:[C13H12N2]+;197.1151:[C13H12N2]+H+;198.0813:[C12H12N2O-2H]+;199.0894:[C12H12N2O-H]+;201.0746:[C12H12NO2-H]+;225.149:[C15H16N2]+H+;232.1295:[C13H13N2O2+2H]+H+;261.1452:[C16H21O3]+;279.118:[C17H17N2O2-2H]+;301.141:[C18H22O4-H]+;302.1431:[C18H22O4]+;339.2206:[C21H27N2O2]+;413.2666:[C25H32NO4+2H]+H+;414.2695:[C25H33NO4+2H]+H+;429.2372:[C28H34N2O2-H]+;431.2765:[C28H33N2O2+H]+H+;453.1835:[C28H27N2O4-2H]+ UHFFFAOYSA WHGYBKDURXJCTO 159.98230911346357 71.0856_5.3;81.0698_7.8;83.0507_6.4;85.1015_6.0;95.0852_11.3;109.1018_10.6;129.0536_7.0;133.0864_6.6;149.0238_13.0;166.091_7.0;191.0222_6.1;195.0984_19.5;196.1042_6.0;197.1151_16.9;198.0813_15.6;199.0894_9.7;201.0746_15.6;225.149_5.3;232.1295_5.2;261.1452_6.5;279.118_5.2;301.141_68.8;302.1431_12.7;339.2206_10.0;413.2666_999.0;414.2695_259.5;429.2372_15.6;431.2765_7.1;453.1835_5.7 29 47 1527 1527_CNP0060592 0.6989095945517874 0.711395482085045 InChI=1S/C34H50O8/c1-13-26(36)18(5)32-23(10)30(39)21(8)31(42-32)17(4)15-16(3)28(37)20(7)33(40-25(12)35)24(11)34-22(9)29(38)19(6)27(14-2)41-34/h15,17-18,20,24,26,28,33,36-37H,13-14H2,1-12H3 808.0;1320.0;808.0;1520.0;1520.0;1268.0;1068.0;1168.0;796.0;1068.0;896.0;1056.0;1068.0;796.0;696.0;796.0;796.0;796.0;796.0;796.0 2 71.0856:[C]([C])[C][C][C];81.0698:[C]([C])([C])[c][c][C];83.0507:[C]([C])c([c][C])o;89.0588:[C]([C])([C][O])[c]o;109.1018:[C]([C])[C][C]([C])[c][c][C];129.0536:[C]([C])([C][O])[C]OC([C])=O;133.0864:[C]([C])([C][O])[C]OC([C])=O;166.091:c1([C])c([C])oc(c([C])c1=O)[C][C];195.0984:[C]([C])([C]([C])[O])c1c([C])c(c([C])[c]o1)=O;196.1042:[C]([C])([C]([C])[O])c1c([C])c(c([C])[c]o1)=O;197.1151:C([C])(=[C])[C]([C]([C])[C]([C][C])OC([C])=O)[O];225.149:C([C])(=[C][C][C])[C]([C]([C])[C]([C][C])OC([C])=O)[O];261.1452:[C]([C])=[C][C]([C])c1c([C])c(c([C])c([C]([C])[C]([C])[O])o1)=O;279.118:c1([C])[c]oc(c([C])c1=O)[C]([C])[C]([C]([C])[C][O])OC([C])=O;339.2206:C([C])(=[C][C][C])[C]([C]([C])[C]([C]([C])c(c([C])c([c][C])=O)o)OC([C])=O)[O];413.2666:[C]([C])[C]([C]([C])c1c([C])c(c([C])c([C]([C])[C]=C([C])[C]([C]([C])[C][C]([C])[c][c][C])[O])o1)=O)[O];414.2695:[C]([C])[C]([C]([C])c1c([C])c(c([C])c([C]([C])[C]=C([C])[C]([C]([C])[C][C]([C])[c][c][C])[O])o1)=O)[O];415.2722:[C]([C])[C]([C]([C])c1c([C])c(c([C])c([C]([C])[C]=C([C])[C]([C]([C])[C][C]([C])[c][c][C])[O])o1)=O)[O];429.2372:C([C])(=[C][C]([C])[c]c([C])c=O)[C]([C]([C])[C]([C]([C])c1c([C])c(c([C])c([C])o1)=O)OC([C])=O)[O];431.2765:[C]([C])[C]([C]([C])c1c([C])c(c([C])c([C]([C])[C]=C([C])[C]([C]([C])[C][C]([C])c([c][C])o)[O])o1)=O)[O] 586.35056856 CNP0290537 C34H50O8 71.0856:[C5H9+H]+H+;81.0698:[C6H8]+H+;83.0507:[C5H8O-H]+;89.0588:[C4H6O2+2H]+H+;109.1018:[C8H12]+H+;129.0536:[C6H10O3-H]+;133.0864:[C6H10O3+2H]+H+;166.091:[C10H12O2+H]+H+;195.0984:[C11H14O3]+H+;196.1042:[C11H14O3+H]+H+;197.1151:[C11H18O3-H]+;225.149:[C13H22O3-H]+;261.1452:[C16H22O3-H]+;279.118:[C15H20O5-H]+;339.2206:[C19H28O5+2H]+H+;413.2666:[C26H39O4-2H]+;414.2695:[C26H39O4-H]+;415.2722:[C26H39O4]+;429.2372:[C25H33O6]+;431.2765:[C26H39O5]+ UHFFFAOYSA WSJMGSMXRLDNGL 152.8517019458538 71.0856_5.3;81.0698_7.8;83.0507_6.4;89.0588_14.3;109.1018_10.6;129.0536_7.0;133.0864_6.6;166.091_7.0;195.0984_19.5;196.1042_6.0;197.1151_16.9;225.149_5.3;261.1452_6.5;279.118_5.2;339.2206_10.0;413.2666_999.0;414.2695_259.5;415.2722_46.7;429.2372_15.6;431.2765_7.1 20 47 1527 1527_CNP0290537 0.6897276844116355 0.4942526082603308 InChI=1S/C35H46N4O4/c1-2-3-4-10-27(40)19-28(41)13-11-24-12-14-32(42)33(17-24)43-23-39-21-29-30(20-38-31(29)22-39)35(15-5-6-16-35)26-9-7-8-25(18-26)34(36)37/h7-9,12,14,17-18,20-22,27,34,38,40,42H,2-6,10-11,13,15-16,19,23,36-37H2,1H3 348.0;1573.0;1672.0;808.0;1224.0;908.0;896.0;908.0;708.0;1772.0;1772.0;1044.0;348.0;1572.0;853.0;1572.0;1529.0;1673.0;1572.0;1672.0;1584.0;1773.0;808.0;1256.0 2 71.0856:[C]([C])[C][C][C];81.0698:[C]([C])[C][C][C][C];83.0507:c([c])([c])[C]([N])[N];85.1015:[C]([C])[C][C][C][C];89.0588:[C]([C])([C][C]=O)[O];95.0852:[C]([C])[C][C][C][C][C];97.1008:[C]([C])[C][C][C][C][C];109.1018:[C]1[C][C][C]([C]1)[c][c][c];133.0864:[c]1[c][c]c([c]c1[C]([N])[N])[C];166.091:[C]([C])[C]([C]C([C][C]c([c])[c])=O)[O];195.0984:[C]([C]c1[c][c]c(c([c]1)O[C])[O])C([C])=O;196.1042:[C]([C])[C]([C]C([C][C][c][c][c][c][O])=O)[O];197.1151:[C]1[C][C]C([C]1)([c][c])c2[c]nc3[c]n[c]c23;199.0579:[c]1[c]c([C])[c]c(c1[O])O[C]n2[c][c][c][c]2;201.0746:c12[c]n([c]c1n[c][c]2)[C]Oc([c])c([c])[O];217.0687:[C]([C]c1[c][c]c(c([c]1)O[C]n([c])[c])[O])[C]=O;225.149:[C]1[C][C]C([C]1)([c][c][c])c2[c]nc3[c]n([c]c23)[C];232.1295:[C][C]c1[c][c]c(c([c]1)O[C]n2[c][c]c([c]2)[n])[O];261.1452:[C]1[C][C]C([C]1)(c2[c][c][c][c][c]2)c3[c]nc4[c]n([c]c34)[C];279.118:[c]1[c][c]c([c]c1[C]([N])[N])[C]([C])c2[c]nc3[c]n([c]c23)[C][O];301.141:[C]([C]c1[c][c]c(c([c]1)O[C]n2[c][c][c][c]2)[O])C([C][C]([C])[O])=O;302.1431:[C]1[C][C]C([C]1)(c2[c][c][c][c][c]2)c3[c]nc4[c]n([c]c34)[C]O[c][c];413.2666:[C]([C])[C][C][C][C]([C]C([C][C][c][c][c]O[C]n1[c]c2c([c]nc2[c]1)[C]3[C][C][C][C]3)=O)[O];429.2372:[C]1[C][C]C([C]1)(c2[c][c][c]c([c]2)[C]([N])[N])c3[c]nc4[c]n([c]c34)[C]Oc5[c]c([C])[c][c]c5[O] 586.351905952 CNP0094834 C35H46N4O4 71.0856:[C5H11]+;81.0698:[C6H10-H]+;83.0507:[C4H7N2]+;85.1015:[C6H10+2H]+H+;89.0588:[C4H6O2+2H]+H+;95.0852:[C7H13-2H]+;97.1008:[C7H13]+;109.1018:[C8H10+2H]+H+;133.0864:[C8H9N2]+;166.091:[C10H14O2]+;195.0984:[C11H12O3+2H]+H+;196.1042:[C11H15O3]+H+;197.1151:[C13H13N2]+;199.0579:[C12H10NO2-H]+;201.0746:[C11H9N2O2]+;217.0687:[C12H12NO3-H]+;225.149:[C15H16N2]+H+;232.1295:[C13H13N2O2+2H]+H+;261.1452:[C18H18N2-H]+;279.118:[C16H17N4O-2H]+;301.141:[C17H18NO4]+H+;302.1431:[C20H19N2O-H]+;413.2666:[C25H34N2O3+2H]+H+;429.2372:[C26H29N4O2]+ UHFFFAOYSA AHDMNKVUOURBLS 106.1959968347641 71.0856_5.3;81.0698_7.8;83.0507_6.4;85.1015_6.0;89.0588_14.3;95.0852_11.3;97.1008_5.4;109.1018_10.6;133.0864_6.6;166.091_7.0;195.0984_19.5;196.1042_6.0;197.1151_16.9;199.0579_31.1;201.0746_15.6;217.0687_16.9;225.149_5.3;232.1295_5.2;261.1452_6.5;279.118_5.2;301.141_68.8;302.1431_12.7;413.2666_999.0;429.2372_15.6 24 47 1527 1527_CNP0094834 0.5881528227394098 0.1929851910751598 InChI=1S/C34H50O8/c1-3-5-7-9-11-13-15-17-19-21-23-27(35)31(39)25(32(40)28(23)36)26-33(41)29(37)24(30(38)34(26)42)22-20-18-16-14-12-10-8-6-4-2/h35,37,40,42H,3-22H2,1-2H3 348.0;1408.0;2120.0;1044.0;348.0;1408.0;796.0;1408.0;1508.0;1408.0;1408.0;908.0;1144.0;1408.0;1044.0;1044.0;896.0;1144.0;1408.0;1508.0;1144.0;1144.0;1520.0;1144.0 2 71.0856:[C]([C])[C][C][C];81.0698:[C]([C])[C][C][C][C];83.0507:[C]([C])[C][C]=[C][O];85.1015:[C]([C])[C][C][C][C];95.0852:[C]([C])[C][C][C][C][C];97.1008:[C]([C])[C][C][C][C][C];109.1018:[C]([C])[C][C][C][C][C][C];129.0536:[C]([C])C(=[C][O])C([C][O])=O;137.1309:[C]([C])[C][C][C][C][C][C][C][C];166.091:[C]([C])[C][C][C][C][C][C]=C([C]=O)[O];191.0222:[C]([C])[C]C1=C(C(C([C])=C(C1=O)[O])=O)[O];195.0984:[C]([C])[C][C][C][C][C]C(=C([C]=O)[O])[C]=O;196.1042:[C]([C])[C][C][C][C][C]C(=C([C]=O)[O])[C]=O;197.0788:[C]([C])[C][C]C1=C(C([C]=C(C1=O)[O])=O)[O];197.1151:[C]([C])[C][C][C][C][C]C(=C([C]=O)[O])[C]=O;198.0813:[C]([C])[C][C][C]C(=C([C]=O)[O])C([C][O])=O;199.0894:[C]([C])[C][C][C]C(=C([C]=O)[O])C([C][O])=O;225.149:[C]([C])[C][C][C][C][C][C][C]C(=C([C]=O)[O])[C]=O;251.0821:[C]([C])[C][C][C]C1=C(C(C([C]=[C][O])=C(C1=O)[O])=O)[O];261.1452:[C]([C])[C][C][C][C][C][C][C][C][C]C(=[C][C]=O)C([C][O])=O;279.118:[C]([C])[C][C][C][C][C]C1=C(C(C([C]=[C][O])=C(C1=O)[O])=O)[O];302.1431:[C]([C])[C][C][C][C][C][C][C][C][C][C]C(C(=C([C][C]=O)[C]=O)[O])=O;429.2372:[C]([C])[C][C][C][C][C][C][C][C][C]C1=C(C(C([C]=C(C([C][C][C][C][C])=O)[O])=C(C1=O)[O])=O)[O];453.1835:[C]([C])[C][C][C][C][C][C][C][C][C]C1=C(C(C(C=2C([C]=C([C][C][C])C(C2[O])=O)=O)=C(C1=O)[O])=O)[O] 586.35056856 CNP0316109 C34H50O8 71.0856:[C5H11]+;81.0698:[C6H10-H]+;83.0507:[C5H7O]+;85.1015:[C6H13]+;95.0852:[C7H12-H]+;97.1008:[C7H14-H]+;109.1018:[C8H14-H]+;129.0536:[C6H6O3+2H]+H+;137.1309:[C10H18-H]+;166.091:[C10H15O2-H]+;191.0222:[C10H8O4-H]+;195.0984:[C11H15O3]+;196.1042:[C11H15O3]+H+;197.0788:[C10H10O4+2H]+H+;197.1151:[C11H15O3+H]+H+;198.0813:[C10H12O4+H]+H+;199.0894:[C10H12O4+2H]+H+;225.149:[C13H19O3+H]+H+;251.0821:[C13H13O5+H]+H+;261.1452:[C16H23O3-2H]+;279.118:[C15H17O5+H]+H+;302.1431:[C18H24O4-2H]+;429.2372:[C25H34O6-H]+;453.1835:[C26H31O7-2H]+ UHFFFAOYSA NAKSOTXCFZQBGG 41.46514231398727 71.0856_5.3;81.0698_7.8;83.0507_6.4;85.1015_6.0;95.0852_11.3;97.1008_5.4;109.1018_10.6;129.0536_7.0;137.1309_6.4;166.091_7.0;191.0222_6.1;195.0984_19.5;196.1042_6.0;197.0788_233.5;197.1151_16.9;198.0813_15.6;199.0894_9.7;225.149_5.3;251.0821_5.7;261.1452_6.5;279.118_5.2;302.1431_12.7;429.2372_15.6;453.1835_5.7 24 47 1527 1527_CNP0316109 0.5324092746183569 0.1381921264768568 InChI=1S/C37H49NO5/c1-22(2)26-13-16-37(32(40)41)18-17-35(6)27(30(26)37)11-12-29-34(5)21-24(19-23-9-8-10-25(20-23)38(42)43)31(39)33(3,4)28(34)14-15-36(29,35)7/h8-10,19-20,26-30H,1,11-18,21H2,2-7H3,(H,40,41)/p-1 1508.0;796.0;1144.0;1308.0;1592.0;1044.0;1392.0;1392.0;1144.0;1144.0;696.0;1155.0;2120.0;1503.0;1303.0;696.0;1592.0;1920.0 2 71.0856:[C][C][C][C][C];81.0698:[C][C][C]C(=[C])[C];83.0507:C([C])([C]([C])[C])=O;85.1015:[C][C][C][C]([C])[C];95.0852:C(=[C])([C])[C][C][C][C];97.1008:[C][C][C]([C])[C]([C])[C];109.1018:[C]1[C][C](C(=[C])[C])[C][C]1;137.1309:[C]1[C][C](C(=[C])[C])[C][C]1[C][C];166.091:[C]1[C][C](C(=[C])[C])[C]C1([C])C(=O)[O-];195.0984:[c]([C]=C([C])C([C]([C])[C])=O)[c][c]N(=O)=O;199.0579:[c]1[c][c]c([c]c1[C]=[C]C([C]([C])[C])=O)N=O;201.0746:[c]1[c][c]c([c]c1[C]=[C]C([C]([C])[C])=O)N=O;217.0687:[c]1[c][c]c([c]c1[C]=[C]C([C]([C])[C])=O)N(=O)=O;232.1295:[c]1[c][c]c([c]c1[C]=[C][C][C]([C])[C][C][C])N(=O)=O;261.1452:[C][C][C]1C([C])([C])C(C(=[C][c][c][c]N(=O)=O)[C][C]1[C])=O;339.2206:[C]1[C][C]2[C]3[C]([C][C]C3([C][C]C2([C])C4([C])[C][C][C][C]([C])[C]14)C(=O)[O-])[C]=[C];394.3015:[C]1[C][C]2[C]3[C]([C][C]C3([C][C]C2([C])C4([C])[C][C][C]C([C])([C][C]=[C])[C]14)C(=O)[O-])C(=[C])[C];529.4028:[c]1[c][c]c([c]c1[C]=C2[C]C3([C])[C]([C][C]C4([C])[C]3[C][C][C]5[C]6[C]([C][C][C]6[C][C]C54[C])C(=[C])[C])C([C])([C])C2=O)N=O 586.3537972159099 CNP0188821 C37H48NO5- 71.0856:[C5H8+2H]+H+;81.0698:[C6H10-H]+;83.0507:[C5H6O]+H+;85.1015:[C6H10+2H]+H+;95.0852:[C7H10]+H+;97.1008:[C7H12]+H+;109.1018:[C8H11+H]+H+;137.1309:[C10H15+H]+H+;166.091:[C10H13O2]+H+;195.0984:[C10H10NO3+2H]+H+;199.0579:[C12H11NO2-2H]+;201.0746:[C12H11NO2]+;217.0687:[C12H11NO3]+;232.1295:[C14H15NO2+2H]+H+;261.1452:[C15H18NO3]+H+;339.2206:[C23H32O2-H]+;394.3015:[C27H38O2]+;529.4028:[C36H48NO2+2H]+H+ UHFFFAOYSA FXOJJICNCZRBFI 29.692206739343728 71.0856_5.3;81.0698_7.8;83.0507_6.4;85.1015_6.0;95.0852_11.3;97.1008_5.4;109.1018_10.6;137.1309_6.4;166.091_7.0;195.0984_19.5;199.0579_31.1;201.0746_15.6;217.0687_16.9;232.1295_5.2;261.1452_6.5;339.2206_10.0;394.3015_12.5;529.4028_7.1 18 47 1527 1527_CNP0188821 0.4474107901750269 1.0 InChI=1S/C27H30N4O4/c1-17-19(13-18-9-5-8-12-24(18)34-17)16-29-31-25(32)23(30-26(33)35-27(2,3)4)14-20-15-28-22-11-7-6-10-21(20)22/h5-13,15-17,23,28H,14H2,1-4H3,(H,30,33)(H,31,32) 708.0;1838.0;796.0;263.0;163.0;163.0 2 197.0775:[c]1[c][c]c2[C]=C([C]=NN=[C])[C]([C])Oc2[c]1;197.1142:[c]([C][C]([C][O])N=C([O])OC([C])([C])[C])[c];199.0564:[c]1[c][c]c2[C]=C([C]=NN=[C][O])[C]Oc2[c]1;301.1416:[c]1[c][c]c2c([C][C](C(=[N])[O])N=C([O])OC([C])([C])[C])[c]nc2[c]1;302.1451:[c]1[c][c]c2c([C][C](C(=[N])[O])N=C([O])OC([C])([C])[C])[c]nc2[c]1;303.1478:[c]1[c][c]c2c([C][C](C(=[N])[O])N=C([O])OC([C])([C])[C])[c]nc2[c]1 474.22670544 CNP0251329 C27H30N4O4 197.0775:[C12H9N2O]+;197.1142:[C10H15NO3]+;199.0564:[C11H8N2O2-H]+;301.1416:[C16H20N3O3-H]+;302.1451:[C16H20N3O3]+;303.1478:[C16H20N3O3]+H+ UHFFFAOYSA VBYRVFSKLIRPLQ 266.70976196571934 197.0775_349.7;197.1142_52.4;199.0564_46.6;301.1416_999.0;302.1451_291.4;303.1478_55.8 6 8 1021 1021_CNP0251329 1.0 0.7662944760141052 InChI=1S/C27H30N4O4/c1-35-15-14-30-17-18(20-7-2-3-8-23(20)30)6-4-10-25(32)28-19-11-12-22-21(16-19)27(34)31-13-5-9-24(31)26(33)29-22/h2-3,7-8,11-12,16-17,24H,4-6,9-10,13-15H2,1H3,(H,28,32)(H,29,33) 665.0;1158.0;1101.0;348.0;448.0;1013.0 2 197.0775:[C]1[C][C]N2[C]1[C]=Nc3[c][c][c][c]c3C2=O;199.0564:[C]([C])[C]1C(=Nc2[c][c][c][c]c2C([N]1)=O)[O];215.0223:[c]1[c]c([c]c2c1N=C([C][N]C2=O)[O])N=[C][O];301.1416:[C][C][C]C(=Nc1[c][c]c2c([c]1)C(N3[C][C][C][C]3C(=N2)[O])=O)[O];302.1451:[C][C][C]C(=Nc1[c][c]c2c([c]1)C(N3[C][C][C][C]3C(=N2)[O])=O)[O];303.1478:[c]1[c][c]c2c([C][C][C]C(=Nc3[c][c][c][c][c]3)[O])[c]n([C][C])c2[c]1 474.22670544 CNP0402974 C27H30N4O4 197.0775:[C12H9N2O]+;199.0564:[C11H9N2O2-2H]+;215.0223:[C10H6N3O3-H]+;301.1416:[C16H18N3O3]+H+;302.1451:[C16H18N3O3+H]+H+;303.1478:[C20H18N2O]+H+ UHFFFAOYSA XLRKJIMBPRVZQJ 204.3782172933676 197.0775_349.7;199.0564_46.6;215.0223_34.1;301.1416_999.0;302.1451_291.4;303.1478_55.8 6 8 1021 1021_CNP0402974 0.8735267415913023 0.6009836343495586 InChI=1S/C27H30N4O4/c1-5-17-6-8-18(9-7-17)15-28-24(32)16(2)31-25(33)27(3)23-20(12-13-30(27)26(31)34)21-14-19(35-4)10-11-22(21)29-23/h6-11,14,16,29H,5,12-13,15H2,1-4H3,(H,28,32) 1001.0;1670.0;653.0;653.0;753.0 2 197.0775:[C]([C])(C(=N[C])[O])N1C([C]([C])[N]C1=O)=O;199.0564:[c]1[c]c([c]c2[c]c([C]([C])[C]=O)nc12)O[C];301.1416:[C]([C])c1[c][c]c([c][c]1)[C]N=C([C]([C])N2C([C]([C])[N]C2=O)=O)[O];302.1451:[C]([C])c1[c][c]c([c][c]1)[C]N=C([C]([C])N2C([C]([C])[N]C2=O)=O)[O];303.1478:[C]([C])c1[c][c]c([c][c]1)[C]N=C([C]([C])N2C([C]([C])[N]C2=O)=O)[O] 474.22670543999993 CNP0103352 C27H30N4O4 197.0775:[C8H10N3O3]+H+;199.0564:[C12H10NO2-H]+;301.1416:[C16H19N3O3]+;302.1451:[C16H19N3O3]+H+;303.1478:[C16H19N3O3+H]+H+ UHFFFAOYSA MQPZBBCBBCGPEC 160.2882020626637 197.0775_349.7;199.0564_46.6;301.1416_999.0;302.1451_291.4;303.1478_55.8 5 8 1021 1021_CNP0103352 0.7981673438907676 0.5980712403169516 InChI=1S/C27H30N4O4/c1-4-5-8-14-28-24(32)19-9-6-7-10-22(19)31-25(33)27(2)23-18(13-15-30(27)26(31)34)20-16-17(35-3)11-12-21(20)29-23/h6-7,9-12,16,29H,4-5,8,13-15H2,1-3H3,(H,28,32) 1201.0;1244.0;653.0;653.0;753.0 2 197.0775:[c]1[c]c([c]c2c3[C][C][N][C]c3nc12)O[C];199.0564:[c]1[c][c][c]c([c]1)N2C([C]([C])N([C])C2=O)=O;301.1416:[C]([C])[C][C][C]N=C(c1[c][c][c][c]c1N2C([C]([C])[N]C2=O)=O)[O];302.1451:[C]([C])[C][C][C]N=C(c1[c][c][c][c]c1N2C([C]([C])[N]C2=O)=O)[O];303.1478:[C]([C])[C][C][C]N=C(c1[c][c][c][c]c1N2C([C]([C])[N]C2=O)=O)[O] 474.22670543999993 CNP0134263 C27H30N4O4 197.0775:[C12H11N2O-2H]+;199.0564:[C11H9N2O2-2H]+;301.1416:[C16H19N3O3]+;302.1451:[C16H19N3O3]+H+;303.1478:[C16H19N3O3+H]+H+ UHFFFAOYSA WYNVYIRBNOAMKT 159.51143814347668 197.0775_349.7;199.0564_46.6;301.1416_999.0;302.1451_291.4;303.1478_55.8 5 8 1021 1021_CNP0134263 0.8007751308012172 0.5980712403169516 InChI=1S/C27H30N4O4/c1-16(2)11-13-28-24(32)19-7-5-6-8-22(19)31-25(33)27(3)23-18(12-14-30(27)26(31)34)20-15-17(35-4)9-10-21(20)29-23/h5-10,15-16,29H,11-14H2,1-4H3,(H,28,32) 1201.0;1244.0;653.0;653.0;753.0 2 197.0775:[c]1[c]c([c]c2c3[C][C][N][C]c3nc12)O[C];199.0564:[c]1[c][c][c]c([c]1)N2C([C]([C])N([C])C2=O)=O;301.1416:[c]1[c][c]c(c([c]1)N2C([C]([C])[N]C2=O)=O)C(=N[C][C][C]([C])[C])[O];302.1451:[c]1[c][c]c(c([c]1)N2C([C]([C])[N]C2=O)=O)C(=N[C][C][C]([C])[C])[O];303.1478:[c]1[c][c]c(c([c]1)N2C([C]([C])[N]C2=O)=O)C(=N[C][C][C]([C])[C])[O] 474.22670543999993 CNP0219646 C27H30N4O4 197.0775:[C12H11N2O-2H]+;199.0564:[C11H9N2O2-2H]+;301.1416:[C16H19N3O3]+;302.1451:[C16H19N3O3]+H+;303.1478:[C16H19N3O3+H]+H+ UHFFFAOYSA ZONPKIDOFKYAQZ 159.51143814347668 197.0775_349.7;199.0564_46.6;301.1416_999.0;302.1451_291.4;303.1478_55.8 5 8 1021 1021_CNP0219646 0.7999287949095375 0.5980712403169516 InChI=1S/C27H30N4O4/c1-4-5-6-14-28-24(32)17-7-9-18(10-8-17)31-25(33)27(2)23-20(13-15-30(27)26(31)34)21-16-19(35-3)11-12-22(21)29-23/h7-12,16,29H,4-6,13-15H2,1-3H3,(H,28,32) 1201.0;1244.0;653.0;653.0;753.0 2 197.0775:[c]1[c]c([c]c2c3[C][C][N][C]c3nc12)O[C];199.0564:[c]1[c][c][c][c]c1N2C([C]([C])N([C])C2=O)=O;301.1416:[C]([C])[C][C][C][N]C(c1[c][c]c([c][c]1)N2C([C]([C])[N]C2=O)=O)=O;302.1451:[C]([C])[C][C][C][N]C(c1[c][c]c([c][c]1)N2C([C]([C])[N]C2=O)=O)=O;303.1478:[C]([C])[C][C][C][N]C(c1[c][c]c([c][c]1)N2C([C]([C])[N]C2=O)=O)=O 474.22670543999993 CNP0369836 C27H30N4O4 197.0775:[C12H11N2O-2H]+;199.0564:[C11H9N2O2-2H]+;301.1416:[C16H19N3O3]+;302.1451:[C16H19N3O3]+H+;303.1478:[C16H19N3O3+H]+H+ UHFFFAOYSA LLLSZBJHHORVFD 159.51143814347668 197.0775_349.7;199.0564_46.6;301.1416_999.0;302.1451_291.4;303.1478_55.8 5 8 1021 1021_CNP0369836 0.7960695974445788 0.5848452221279596 InChI=1S/C26H34O8/c1-15(27)32-13-25(5)21-8-9-26(14-33-16(2)28)19-12-31-11-18(19)6-7-22(26)24(21,4)10-20(30)23(25)34-17(3)29/h11-12,21-23H,6-10,13-14H2,1-5H3 1539.0;1144.0;796.0;796.0;696.0;696.0 2 197.0775:[C]([C])O[C][C]([C])[C](C([C])=O)OC([C])=O;197.1142:C([C])(=O)O[C]1C([C][C]([C])[C]([C])[C]1[C])=O;199.0564:C([C])(=O)O[C][C]([C])[C]([C]=O)OC([C])=O;301.1416:[C]1[C]c2[c]o[c]c2C3([C][C][C]C([C])([C][C]=O)[C]13)[C]OC([C])=O;302.1451:[C]1[C]c2[c]o[c]c2C3([C][C][C]C([C])([C][C]=O)[C]13)[C]OC([C])=O;303.1478:[C]1[C]c2[c]o[c]c2C3([C][C][C]C([C])([C][C]=O)[C]13)[C]OC([C])=O 474.2253680479999 CNP0185482 C26H34O8 197.0775:[C10H14O4-H]+;197.1142:[C11H15O3+H]+H+;199.0564:[C9H12O5-H]+;301.1416:[C18H22O4-H]+;302.1451:[C18H22O4]+;303.1478:[C18H22O4]+H+ UHFFFAOYSA DROVIZCBNUEQBB 155.98392998053637 197.0775_349.7;197.1142_52.4;199.0564_46.6;301.1416_999.0;302.1451_291.4;303.1478_55.8 6 8 1021 1021_CNP0185482 0.7932327731430439 0.5751076822288583 InChI=1S/C26H34O8/c1-7-13(2)21(28)33-20-19-15(4)17-10-24(12-31-16(5)27)22(29)32-18-9-8-14(3)23(20,6)25(18,30)11-26(19,24)34-17/h7,14,17-18,20,30H,8-12H2,1-6H3 1492.0;1392.0;1404.0;808.0;708.0;708.0 2 197.0775:[C]([C][C][C])[C]OC([C][C]OC([C])=O)=O;197.1142:[C]([C])=C([C])C(=O)O[C]C([C])([C][C])[C][O];199.0564:C([C])(=O)O[C]C1([C][C]O[C]1[C])C(=O)[O];301.1416:[C]1[C][C]([C])C2([C])[C]C3=C([C])[C]4[C][C]5C(=O)O[C]1C2([C]C35O4)[O];302.1451:[C]1[C][C]([C])C2([C])[C]C3=C([C])[C]4[C][C]5C(=O)O[C]1C2([C]C35O4)[O];303.1478:[C]1[C][C]([C])C2([C])[C]C3=C([C])[C]4[C][C]5C(=O)O[C]1C2([C]C35O4)[O] 474.225368048 CNP0183907 C26H34O8 197.0775:[C10H14O4-H]+;197.1142:[C11H16O3]+H+;199.0564:[C9H10O5]+H+;301.1416:[C18H22O4-H]+;302.1451:[C18H22O4]+;303.1478:[C18H22O4]+H+ UHFFFAOYSA QXUBAYPXCVQBAG 153.38683303191536 197.0775_349.7;197.1142_52.4;199.0564_46.6;301.1416_999.0;302.1451_291.4;303.1478_55.8 6 8 1021 1021_CNP0183907 0.8268222312628835 0.5590310092012718 InChI=1S/C26H34O8/c1-11-10-33-26(24(32)21(11)30)17(9-27)20-15-5-6-16-14(19(15)22(31)23(20)34-26)4-3-12-7-13(28)8-18(29)25(12,16)2/h3,11,13-14,16-17,20-21,23-24,27-28,30,32H,4-10H2,1-2H3 1156.0;1244.0;708.0;808.0;1404.0 2 197.0775:[C]1([C])[C]OC2([C]([C])[C][C]O2)[C]([C]1[O])[O];199.0564:[C]1[C]OC2([C]([C][O])[C][C]O2)[C]([C]1[O])[O];301.1416:[C]1[C]=C2[C][C]([C]C(C2([C])[C]3[C][C]C4=C([C]13)C([C]([C]4)[O])=O)=O)[O];302.1451:[C]1[C]=C2[C][C]([C]C(C2([C])[C]3[C][C]C4=C([C]13)C([C]([C]4)[O])=O)=O)[O];303.1478:[C]1[C]=C([C][C][O])[C]([C])[C]2[C][C]C3=C([C]12)C([C]([C]3[C][C][O])[O])=O 474.22536804799984 CNP0369664 C26H34O8 197.0775:[C10H14O4-H]+;199.0564:[C9H13O5-2H]+;301.1416:[C18H20O4]+H+;302.1451:[C18H20O4+H]+H+;303.1478:[C18H22O4]+H+ UHFFFAOYSA PONKIUWEWVOTHU 149.09902739552706 197.0775_349.7;199.0564_46.6;301.1416_999.0;302.1451_291.4;303.1478_55.8 5 8 1021 1021_CNP0369664 0.8172252373467896 0.5567572393563248 InChI=1S/C26H34O8/c1-31-24-11-17(12-25(26(24)30)33-19-4-2-3-5-19)22-14-18(28)13-20(34-22)8-6-16-7-9-21(29)23(10-16)32-15-27/h7,9-12,18-20,22,27-30H,2-6,8,13-15H2,1H3 708.0;1324.0;908.0;808.0;708.0 2 197.0775:[C]([C]c1[c][c]c(c([c]1)O[C][O])[O])[C][O];197.1142:[C]1[C][C][C]([C]1)Oc([c])c(c([c])O[C])[O];301.1416:[C]1[C][C][C]([C]1)Oc2[c]c([c]c(c2[O])O[C])[C]3[C][C][C][C]([C])O3;302.1451:[C]1[C][C][C]([C]1)Oc2[c]c([c]c(c2[O])O[C])[C]3[C][C][C][C]([C])O3;303.1478:[C]1[C][C][C]([C]1)Oc2[c]c([c]c(c2[O])O[C])[C]3[C][C][C][C]([C])O3 474.225368048 CNP0102334 C26H34O8 197.0775:[C10H12O4]+H+;197.1142:[C11H15O3+H]+H+;301.1416:[C18H23O4-2H]+;302.1451:[C18H23O4-H]+;303.1478:[C18H23O4]+ UHFFFAOYSA DRNTXHORVURCTI 148.49259078141642 197.0775_349.7;197.1142_52.4;301.1416_999.0;302.1451_291.4;303.1478_55.8 5 8 1021 1021_CNP0102334 0.8307991461297082 0.5547707236675333 InChI=1S/C27H30N4O4/c1-4-5-6-16-8-10-17(11-9-16)31-24(33)21-19(13-20(28)32)30-27(22(21)25(31)34)18-12-7-14(2)15(3)23(18)29-26(27)35/h7-12,19,21-22,30H,4-6,13H2,1-3H3,(H2,28,32)(H,29,35) 1201.0;1144.0;653.0;1101.0;1201.0 2 197.0775:[C]1([C]C(=[N])[O])[C]2[C](C([N]C2=O)=O)[C][N]1;199.0564:[C]([C])c1[c][c]c([c][c]1)N2C([C][C]C2=O)=O;301.1416:[C]([C])[C][C]c1[c][c]c([c][c]1)N2C([C]([C][C]C(=[N])[O])[C]C2=O)=O;302.1451:[C]([C])[C]c1[c][c]c([c][c]1)N2C([C]([C]([C]C(=[N])[O])[N])[C]C2=O)=O;303.1478:[C]([C])[C]c1[c][c]c([c][c]1)N2C([C]([C]([C]C(=[N])[O])[N])[C]C2=O)=O 474.22670544 CNP0390551 C27H30N4O4 197.0775:[C8H8N3O3+2H]+H+;199.0564:[C12H10NO2-H]+;301.1416:[C17H20N2O3]+H+;302.1451:[C16H18N3O3+H]+H+;303.1478:[C16H18N3O3+2H]+H+ UHFFFAOYSA VUIIPJCPWZTCIA 147.96276765491768 197.0775_349.7;199.0564_46.6;301.1416_999.0;302.1451_291.4;303.1478_55.8 5 8 1021 1021_CNP0390551 0.7723300340606949 0.5543028729914574 InChI=1S/C27H30N4O4/c1-16-12-24(32)29-21-14-18(10-11-19(16)21)28-25(33)22(30-26(34)35-27(2,3)4)13-17-15-31(5)23-9-7-6-8-20(17)23/h6-12,14-15,22H,13H2,1-5H3,(H,28,33)(H,29,32)(H,30,34) 1838.0;610.0;610.0;710.0 2 197.1142:[c]([C][C]([C][O])N=C([O])OC([C])([C])[C])[c];301.1416:[c]1[c][c]c2c([C][C](C(=[N])[O])N=C([O])OC([C])([C])[C])[c]nc2[c]1;302.1451:[c]1[c][c]c2c([C][C](C(=[N])[O])N=C([O])OC([C])([C])[C])[c]nc2[c]1;303.1478:[c]1[c][c]c2c([C][C](C(=[N])[O])N=C([O])OC([C])([C])[C])[c]nc2[c]1 474.22670544 CNP0356749 C27H30N4O4 197.1142:[C10H15NO3]+;301.1416:[C16H19N3O3]+;302.1451:[C16H19N3O3]+H+;303.1478:[C16H19N3O3+H]+H+ UHFFFAOYSA PPQOPTXWFITDMW 147.83798731246597 197.1142_52.4;301.1416_999.0;302.1451_291.4;303.1478_55.8 4 8 1021 1021_CNP0356749 0.773014992703321 0.5543028729914574 InChI=1S/C27H30N4O4/c1-27(2,3)35-26(33)30-23(13-18-16-31(4)24-9-7-6-8-21(18)24)25(32)29-19-12-17-10-11-20(34-5)14-22(17)28-15-19/h6-12,14-16,23H,13H2,1-5H3,(H,29,32)(H,30,33) 1838.0;610.0;610.0;710.0 2 197.1142:[c]([C][C]([C][O])N=C([O])OC([C])([C])[C])[c];301.1416:[c]1[c][c]c2c([C][C](C(=[N])[O])N=C([O])OC([C])([C])[C])[c]nc2[c]1;302.1451:[c]1[c][c]c2c([C][C](C(=[N])[O])N=C([O])OC([C])([C])[C])[c]nc2[c]1;303.1478:[c]1[c][c]c2c([C][C](C(=[N])[O])N=C([O])OC([C])([C])[C])[c]nc2[c]1 474.2267054400001 CNP0384951 C27H30N4O4 197.1142:[C10H15NO3]+;301.1416:[C16H19N3O3]+;302.1451:[C16H19N3O3]+H+;303.1478:[C16H19N3O3+H]+H+ UHFFFAOYSA SCSSJOLMKWFSSR 147.83798731246597 197.1142_52.4;301.1416_999.0;302.1451_291.4;303.1478_55.8 4 8 1021 1021_CNP0384951 0.7761303734175569 0.5355329583342695 InChI=1S/C27H30N4O4/c1-16(2)35-14-8-13-28-25(32)19-10-5-7-12-22(19)31-26(33)23-15-20-18-9-4-6-11-21(18)29-24(20)17(3)30(23)27(31)34/h4-7,9-12,16-17,23,29H,8,13-15H2,1-3H3,(H,28,32) 958.0;1353.0;1244.0;1058.0;1056.0;1156.0;958.0 2 197.0775:[c]1[c][c]c2c3[C][C]([C]=O)[N][C]c3nc2[c]1;197.1142:[c]1[c][c]c2c3[C][C]([C])[N][C]([C])c3nc2[c]1;199.0564:[c]1[c][c][c]c([c]1)N2C([C]N([C][C])C2=O)=O;215.0223:[c]1[c][c]c(c([c]1)N2C([C][N]C2=O)=O)C(=[N])[O];301.1416:[c]1[c][c]c(c([c]1)N2C([C]([C])N([C][C])C2=O)=O)C(=N[C][C][C])[O];302.1451:[c]1[c][c]c(c([c]1)N2C([C]([C])N([C][C])C2=O)=O)C(=N[C][C][C])[O];303.1478:[c]1[c][c]c2c3[C][C](C([N]c4[c][c][c][c][c]4)=O)[N][C]([C])c3nc2[c]1 474.22670544 CNP0370159 C27H30N4O4 197.0775:[C12H9N2O]+;197.1142:[C13H12N2]+H+;199.0564:[C11H9N2O2-2H]+;215.0223:[C10H6N3O3-H]+;301.1416:[C16H18N3O3]+H+;302.1451:[C16H18N3O3+H]+H+;303.1478:[C19H16N3O]+H+ UHFFFAOYSA XWZLVGBPHBJKDR 142.83186784213052 197.0775_349.7;197.1142_52.4;199.0564_46.6;215.0223_34.1;301.1416_999.0;302.1451_291.4;303.1478_55.8 7 8 1021 1021_CNP0370159 0.7703708284912025 0.5171362904944601 InChI=1S/C27H30N4O4/c1-17(2)35-15-7-13-28-24(32)18-8-6-9-19(16-18)31-25(33)27(3)23-21(12-14-30(27)26(31)34)20-10-4-5-11-22(20)29-23/h4-6,8-11,16-17,29H,7,12-15H2,1-3H3,(H,28,32) 958.0;1353.0;1244.0;1056.0;1156.0;958.0 2 197.0775:[c]1[c][c]c2c3[C][C][N][C](c3nc2[c]1)[C]=O;197.1142:[c]1[c][c]c2c3[C][C][N]C([C])(c3nc2[c]1)[C];199.0564:[c]1[c][c]c([c][c]1)N2C([C]([C])N([C])C2=O)=O;301.1416:[c]1[c][c]c([c]c1C(=N[C][C][C])[O])N2C([C]([C])N([C][C])C2=O)=O;302.1451:[c]1[c][c]c([c]c1C(=N[C][C][C])[O])N2C([C]([C])N([C][C])C2=O)=O;303.1478:[c]1[c][c]c2c3[C][C][N]C([C])(c3nc2[c]1)C([N]c4[c][c][c][c][c]4)=O 474.22670544 CNP0129377 C27H30N4O4 197.0775:[C12H9N2O]+;197.1142:[C13H12N2]+H+;199.0564:[C11H9N2O2-2H]+;301.1416:[C16H18N3O3]+H+;302.1451:[C16H18N3O3+H]+H+;303.1478:[C19H16N3O]+H+ UHFFFAOYSA NDCQYBTUSSDZLB 137.92529694161254 197.0775_349.7;197.1142_52.4;199.0564_46.6;301.1416_999.0;302.1451_291.4;303.1478_55.8 6 8 1021 1021_CNP0129377 0.7585703016269395 0.5171362904944601 InChI=1S/C27H30N4O4/c1-17(2)35-16-8-14-28-24(32)20-10-5-7-12-22(20)31-25(33)27(3)23-19(13-15-30(27)26(31)34)18-9-4-6-11-21(18)29-23/h4-7,9-12,17,29H,8,13-16H2,1-3H3,(H,28,32) 958.0;1353.0;1244.0;1056.0;1156.0;958.0 2 197.0775:[c]1[c][c]c2c3[C][C][N][C](c3nc2[c]1)[C]=O;197.1142:[c]1[c][c]c2c3[C][C][N]C([C])(c3nc2[c]1)[C];199.0564:[c]1[c][c][c]c([c]1)N2C([C]([C])N([C])C2=O)=O;301.1416:[c]1[c][c]c(c([c]1)N2C([C]([C])N([C][C])C2=O)=O)C(=N[C][C][C])[O];302.1451:[c]1[c][c]c(c([c]1)N2C([C]([C])N([C][C])C2=O)=O)C(=N[C][C][C])[O];303.1478:[c]1[c][c]c2c3[C][C][N]C([C])(c3nc2[c]1)C([N]c4[c][c][c][c][c]4)=O 474.22670544 CNP0136005 C27H30N4O4 197.0775:[C12H9N2O]+;197.1142:[C13H12N2]+H+;199.0564:[C11H9N2O2-2H]+;301.1416:[C16H18N3O3]+H+;302.1451:[C16H18N3O3+H]+H+;303.1478:[C19H16N3O]+H+ UHFFFAOYSA ZGWJETYZQZGBOI 137.92529694161254 197.0775_349.7;197.1142_52.4;199.0564_46.6;301.1416_999.0;302.1451_291.4;303.1478_55.8 6 8 1021 1021_CNP0136005 0.7591992389409087 0.5171362904944601 InChI=1S/C27H30N4O4/c1-17(2)35-16-6-14-28-24(32)18-9-11-19(12-10-18)31-25(33)27(3)23-21(13-15-30(27)26(31)34)20-7-4-5-8-22(20)29-23/h4-5,7-12,17,29H,6,13-16H2,1-3H3,(H,28,32) 958.0;1353.0;1244.0;1056.0;1156.0;958.0 2 197.0775:[c]1[c][c]c2c3[C][C][N][C](c3nc2[c]1)[C]=O;197.1142:[c]1[c][c]c2c3[C][C][N]C([C])(c3nc2[c]1)[C];199.0564:[c]1[c][c][c][c]c1N2C([C]([C])N([C])C2=O)=O;301.1416:[c]1[c]c([c][c]c1N2C([C]([C])N([C][C])C2=O)=O)C([N][C][C][C])=O;302.1451:[c]1[c]c([c][c]c1N2C([C]([C])N([C][C])C2=O)=O)C([N][C][C][C])=O;303.1478:[c]1[c][c]c2c3[C][C][N]C([C])(c3nc2[c]1)C([N]c4[c][c][c][c][c]4)=O 474.22670544 CNP0331490 C27H30N4O4 197.0775:[C12H9N2O]+;197.1142:[C13H12N2]+H+;199.0564:[C11H9N2O2-2H]+;301.1416:[C16H18N3O3]+H+;302.1451:[C16H18N3O3+H]+H+;303.1478:[C19H16N3O]+H+ UHFFFAOYSA HGAZXPLAOAVGNO 137.92529694161254 197.0775_349.7;197.1142_52.4;199.0564_46.6;301.1416_999.0;302.1451_291.4;303.1478_55.8 6 8 1021 1021_CNP0331490 0.7554853188722115 0.5146177623263001 InChI=1S/C22H30N6O6/c1-22(2,10-18(30)31)9-17(29)23-15-11-32-20-16(12-33-19(15)20)28-21(24-25-26-28)34-14-7-5-6-13(8-14)27(3)4/h5-8,15-16,19-20H,9-12H2,1-4H3,(H,23,29)(H,30,31) 665.0;1144.0;1025.0;1123.0;1123.0 2 197.0775:[C]1[C]O[C]2[C]([C]O[C]12)n3c(nnn3)[O];197.1142:[C]1([C]O[C][C]1O[C])N=C([C][C]([C])[C])[O];301.1416:[c]1[c][c]c([c]c1N([C])[C])Oc2nnnn2[C]3[C]O[C]([C][C])[C]3;302.1451:[c]1[c][c]c([c]c1N([C])[C])Oc([n])n([C]2[C]O[C]3[C][C]O[C]23)[n];303.1478:[c]1[c][c]c([c]c1N([C])[C])Oc([n])n([C]2[C]O[C]3[C][C]O[C]23)[n] 474.2226826800001 CNP0235267 C22H30N6O6 197.0775:[C7H8N4O3]+H+;197.1142:[C10H16NO3-H]+;301.1416:[C15H18N5O2]+H+;302.1451:[C15H18N4O3]+;303.1478:[C15H18N4O3]+H+ UHFFFAOYSA ZYHBESMQLKQEGX 137.25358089337865 197.0775_349.7;197.1142_52.4;301.1416_999.0;302.1451_291.4;303.1478_55.8 5 8 1021 1021_CNP0235267 0.761204776546361 0.5132225295794433 InChI=1S/C26H34O8/c1-7-8-20(29)32-18-10-9-14(2)13-19-26(25(6,34-26)23(30)33-19)22(31-16(4)27)21-15(3)17(28)11-12-24(18,21)5/h11-13,15,18-19,21-22H,7-10H2,1-6H3 1156.0;1492.0;1060.0;1056.0;1056.0;1156.0 2 197.0775:C([C])([C])=[C][C]1C2([C][O])C([C])(C(=O)O1)O2;197.1142:[C]([C])[C]C(=O)O[C]([C])[C]([C])[C]=[C][C]=O;199.0564:C([C])(=O)O[C]C12[C]([C])OC(C1([C])O2)=O;301.1416:[C]1=[C]C([C]([C])[C]([C]C23[C]([C]=C([C])[C])OC(C2([C])O3)=O)[C]1[C])=O;302.1451:[C]1=[C]C([C]([C])[C]([C]C23[C]([C]=C([C])[C])OC(C2([C])O3)=O)[C]1[C])=O;303.1478:[C]1=[C]C([C]([C])[C]([C]C23[C]([C]=C([C])[C])OC(C2([C])O3)=O)[C]1[C])=O 474.225368048 CNP0418611 C26H34O8 197.0775:[C10H11O4+H]+H+;197.1142:[C11H15O3+H]+H+;199.0564:[C9H9O5+H]+H+;301.1416:[C18H21O4]+;302.1451:[C18H21O4]+H+;303.1478:[C18H21O4+H]+H+ UHFFFAOYSA VNRIROBBQOOLJE 136.88145869957765 197.0775_349.7;197.1142_52.4;199.0564_46.6;301.1416_999.0;302.1451_291.4;303.1478_55.8 6 8 1021 1021_CNP0418611 0.798525836481386 0.5123178255444908 InChI=1S/C26H34O8/c1-11(2)9-16(27)17-22(31)15(20(29)13(5)23(17)34-8)10-26(7)24(32)14(6)21(30)18(25(26)33)19(28)12(3)4/h11-12,29,31-33H,9-10H2,1-8H3 696.0;1144.0;1056.0;1056.0;1156.0 2 197.0775:[C]([C])([C])C(C(C(C([C])=[C][O])=O)=[C][O])=O;197.1142:[C]([C])([C])C([C]=C([C]([C])C(=[C][C])[O])[O])=O;301.1416:[C]([C])([C])[C]C(c1c(c([C][C]([C])C(=[C][C])[O])c(c([C])[c]1)[O])[O])=O;302.1451:[C]([C])([C])[C]C(c1c(c([C][C]([C])C(=[C][C])[O])c(c([C])[c]1)[O])[O])=O;303.1478:[C]([C])([C])[C]C(c1c(c([C][C]([C])C(=[C][C])[O])c(c([C])[c]1)[O])[O])=O 474.2253680479999 CNP0285479 C26H34O8 197.0775:[C10H12O4]+H+;197.1142:[C11H15O3+H]+H+;301.1416:[C18H21O4]+;302.1451:[C18H21O4]+H+;303.1478:[C18H21O4+H]+H+ UHFFFAOYSA ZGEBLIPEIZCKDH 136.64016530176607 197.0775_349.7;197.1142_52.4;301.1416_999.0;302.1451_291.4;303.1478_55.8 5 8 1021 1021_CNP0285479 0.7558683649110682 0.5115536319666201 InChI=1S/C26H34O8/c1-14-7-9-23(32-17(4)28)26(6)21(14)12-20-15(2)25(30)34-22(20)11-19(13-31-16(3)27)8-10-24(26)33-18(5)29/h7,11,21-24H,8-10,12-13H2,1-6H3 796.0;1156.0;1044.0;1044.0;1056.0 2 197.0775:[C]([C]C(=[C])[C]OC([C])=O)[C]OC([C])=O;197.1142:[C]1[C]=C([C])[C]C([C])([C]1[O])[C]OC([C])=O;301.1416:[C]1[C]=C([C])[C]([C]C2=C([C])C(=O)O[C]2[C]=[C])[C]([C])[C]1OC([C])=O;302.1451:[C]1[C]=C([C])[C]([C]C2=C([C])C(=O)O[C]2[C]=[C])[C]([C])[C]1OC([C])=O;303.1478:[C]1[C]=C([C])[C]([C]C2=C([C])C(=O)O[C]2)C([C])([C]1)[C]([C])OC([C])=O 474.225368048 CNP0201210 C26H34O8 197.0775:[C10H14O4-H]+;197.1142:[C11H15O3+H]+H+;301.1416:[C18H21O4]+;302.1451:[C18H21O4]+H+;303.1478:[C18H23O4]+ UHFFFAOYSA NESDQNZSMCVXPS 136.43634741451643 197.0775_349.7;197.1142_52.4;301.1416_999.0;302.1451_291.4;303.1478_55.8 5 8 1021 1021_CNP0201210 0.7771631633825841 0.5101888981408972 InChI=1S/C26H35ClN2O4/c1-32-13-12-28(15-17-6-5-11-29-10-3-2-9-23(17)29)16-21-24(30)22(27)14-20-18-7-4-8-19(18)26(31)33-25(20)21/h14,17,23,30H,2-13,15-16H2,1H3 686.0;686.0;786.0 2 301.1416:[C]1[C][C]c2c1c3[c][c]c(c([C]N([C][C]O[C])[C])c3oc2=O)[O];302.1451:[C]1[C][C]c2c1c3[c][c]c(c([C]N([C][C]O[C])[C])c3oc2=O)[O];303.1478:[C]1[C][C]c2c1c3[c][c]c(c([C]N([C][C]O[C])[C])c3oc2=O)[O] 474.2285352800001 CNP0254263 C26H35ClN2O4 301.1416:[C17H19NO4]+;302.1451:[C17H19NO4]+H+;303.1478:[C17H19NO4+H]+H+ UHFFFAOYSA HQLHZKMUJHOTSC 136.07235958071132 301.1416_999.0;302.1451_291.4;303.1478_55.8 3 8 1021 1021_CNP0254263 0.7829431238925447 0.509843360240341 InChI=1S/C26H34O8/c1-13-10-21-19(15(3)25(30)34-21)12-20-14(2)8-9-23(32-17(5)28)26(20,7)24(33-18(6)29)22(11-13)31-16(4)27/h8,10,20-24H,9,11-12H2,1-7H3 796.0;1156.0;1044.0;1044.0;1144.0 2 197.0775:C([C])(=[C])[C][C]([C]OC([C])=O)OC([C])=O;197.1142:[C]1[C]=C([C])[C]C([C])([C]1[O])[C]OC([C])=O;301.1416:[C]1[C]=C([C])[C]([C]C2=C([C])C(=O)O[C]2[C]=[C])[C]([C])[C]1OC([C])=O;302.1451:[C]1[C]=C([C])[C]([C]C2=C([C])C(=O)O[C]2[C]=[C])[C]([C])[C]1OC([C])=O;303.1478:[C]1[C]=C([C])[C]([C]C2=C([C])C(=O)O[C]2[C]=[C])[C]([C])[C]1OC([C])=O 474.225368048 CNP0156775 C26H34O8 197.0775:[C10H14O4-H]+;197.1142:[C11H15O3+H]+H+;301.1416:[C18H21O4]+;302.1451:[C18H21O4]+H+;303.1478:[C18H21O4+H]+H+ UHFFFAOYSA UVULRSYDTPPXKK 135.98020124950386 197.0775_349.7;197.1142_52.4;301.1416_999.0;302.1451_291.4;303.1478_55.8 5 8 1021 1021_CNP0156775 0.786214232362393 0.5090063862871704 InChI=1S/C26H34O8/c1-8-11(3)18(27)16-21(30)13(5)20(29)14(22(16)31)10-15-23(32)17(19(28)12(4)9-2)25(34)26(6,7)24(15)33/h11-12,29-31,33-34H,8-10H2,1-7H3 896.0;696.0;1056.0;1056.0;1156.0 2 197.0775:[C]([C])C(c1c(c([C])c([c]c1[O])[O])[O])=O;197.1142:[C]([C])[C]([C])C(C([C]=O)=C([C]([C])[C])[O])=O;301.1416:[C]([C])[C]([C])C(c1c(c([C])[c]c([C][C]=C([C]([C])[C])[O])c1[O])[O])=O;302.1451:[C]([C])[C]([C])C(c1c(c([C])[c]c([C][C]=C([C]([C])[C])[O])c1[O])[O])=O;303.1478:[C]([C])[C]([C])C(c1c(c([C])[c]c([C][C]=C([C]([C])[C])[O])c1[O])[O])=O 474.225368048 CNP0282466 C26H34O8 197.0775:[C10H10O4+2H]+H+;197.1142:[C11H16O3]+H+;301.1416:[C18H21O4]+;302.1451:[C18H21O4]+H+;303.1478:[C18H21O4+H]+H+ UHFFFAOYSA HQVWMGKZNGHGNX 135.7569721256822 197.0775_349.7;197.1142_52.4;301.1416_999.0;302.1451_291.4;303.1478_55.8 5 8 1021 1021_CNP0282466 0.7506766336193653 0.5084398066691451 InChI=1S/C26H34O8/c1-13-17-8-10-26(30)24(5,6)22(33-15(3)28)21(32-14(2)27)23(34-16(4)29)25(26,7)19(17)12-20-18(13)9-11-31-20/h9,11,17,19,21-23,30H,1,8,10,12H2,2-7H3 1256.0;1392.0;1539.0;1056.0;1056.0;1156.0 2 197.0775:C([C])(=O)O[C]([C][C]OC([C])=O)[C]([C])[C];197.1142:[C]1[C][C][C]([C])C([C])([C]OC([C])=O)[C]1[O];199.0564:[C]([C])O[C]([C]OC([C])=O)[C]OC([C])=O;301.1416:[C]1[C][C]2C(=[C])c3[c][c]oc3[C][C]2C([C])([C]([C])OC([C])=O)[C]1[O];302.1451:[C]1[C][C]2C(=[C])c3[c][c]oc3[C][C]2C([C])([C]([C])OC([C])=O)[C]1[O];303.1478:[C]1[C][C]2C(=[C])c3[c][c]oc3[C][C]2C([C])([C]([C])OC([C])=O)[C]1[O] 474.225368048 CNP0261148 C26H34O8 197.0775:[C10H15O4-2H]+;197.1142:[C11H16O3]+H+;199.0564:[C9H12O5-H]+;301.1416:[C18H21O4]+;302.1451:[C18H21O4]+H+;303.1478:[C18H21O4+H]+H+ UHFFFAOYSA PPFRBUXKYCVYTK 135.60585981062405 197.0775_349.7;197.1142_52.4;199.0564_46.6;301.1416_999.0;302.1451_291.4;303.1478_55.8 6 8 1021 1021_CNP0261148 0.7672519886977184 0.501085563077471 InChI=1S/C27H30N4O4/c1-15(2)22(26(33)28-12-13-35-3)30-25(32)21-14-19-16-8-6-7-11-20(16)29-23(19)24-17-9-4-5-10-18(17)27(34)31(21)24/h4-11,15,21-22,24,29H,12-14H2,1-3H3,(H,28,33)(H,30,32) 1044.0;1201.0;1001.0;1101.0;1201.0 2 197.0775:[c]1[c][c]c2c3[C][C]N([C]c3nc2[c]1)[C]=O;199.0564:[c]1[c][c]c2c([c]1)C(N([C]([C])C(=[N])[O])[C]2)=O;301.1416:[c]1[c][c]c2c([C][C]C(=N[C]C(=N[C][C]O[C])[O])[O])[c]nc2[c]1;302.1451:[c]1[c][c]c2c([C][C]C(=N[C]C(=N[C][C]O[C])[O])[O])[c]nc2[c]1;303.1478:[c]1[c][c]c2c([C][C]C(=N[C]C(=N[C][C]O[C])[O])[O])[c]nc2[c]1 474.2267054400001 CNP0226856 C27H30N4O4 197.0775:[C12H9N2O]+;199.0564:[C11H9N2O2-2H]+;301.1416:[C16H18N3O3]+H+;302.1451:[C16H18N3O3+H]+H+;303.1478:[C16H18N3O3+2H]+H+ UHFFFAOYSA HKUFPGQNVOMVRJ 133.64441125285072 197.0775_349.7;199.0564_46.6;301.1416_999.0;302.1451_291.4;303.1478_55.8 5 8 1021 1021_CNP0226856 0.7529763073777274 0.4988158633622528 InChI=1S/C27H30N4O4/c1-16(2)22(24(32)28-15-17-8-7-9-18(14-17)35-4)31-25(33)27(3)23-20(12-13-30(27)26(31)34)19-10-5-6-11-21(19)29-23/h5-11,14,16,22,29H,12-13,15H2,1-4H3,(H,28,32) 958.0;1353.0;2034.0;1113.0;1213.0;1263.0 2 197.0775:[c]1[c][c]c2c3[C][C][N][C](c3nc2[c]1)[C]=O;197.1142:[c]1[c][c]c2c3[C][C][N]C([C])(c3nc2[c]1)[C];199.0564:[C]1[C]c2c([c])[c]nc2C([C])([C]=O)N1[C]=O;301.1416:[c]1[c][c][c][c]c1[C]N=C([C]([C]([C])[C])N2C([C]([C])[N]C2=O)=O)[O];302.1451:[c]1[c][c][c][c]c1[C]N=C([C]([C]([C])[C])N2C([C]([C])[N]C2=O)=O)[O];303.1478:[c]1[c][c]c([c]c1[C]N=C([C]([C]([C])[C])[N]C([C]([C])[N])=O)[O])O[C] 474.22670544 CNP0295335 C27H30N4O4 197.0775:[C12H9N2O]+;197.1142:[C13H12N2]+H+;199.0564:[C11H9N2O2-2H]+;301.1416:[C16H17N3O3+H]+H+;302.1451:[C16H17N3O3+2H]+H+;303.1478:[C16H21N3O3]+ UHFFFAOYSA UDAVUBVKKQOLBC 133.03906018207124 197.0775_349.7;197.1142_52.4;199.0564_46.6;301.1416_999.0;302.1451_291.4;303.1478_55.8 6 8 1021 1021_CNP0295335 0.7489037902359246 0.4988158633622528 InChI=1S/C27H30N4O4/c1-16(2)22(24(32)28-15-17-9-5-8-12-21(17)35-4)31-25(33)27(3)23-19(13-14-30(27)26(31)34)18-10-6-7-11-20(18)29-23/h5-12,16,22,29H,13-15H2,1-4H3,(H,28,32) 958.0;1353.0;2034.0;1113.0;1213.0;1263.0 2 197.0775:[c]1[c][c]c2c3[C][C][N][C](c3nc2[c]1)[C]=O;197.1142:[c]1[c][c]c2c3[C][C][N]C([C])(c3nc2[c]1)[C];199.0564:[C]1[C]c2c([c])[c]nc2C([C])([C]=O)N1[C]=O;301.1416:[c]1[c][c]c([C]N=C([C]([C]([C])[C])N2C([C]([C])[N]C2=O)=O)[O])[c][c]1;302.1451:[c]1[c][c]c([C]N=C([C]([C]([C])[C])N2C([C]([C])[N]C2=O)=O)[O])[c][c]1;303.1478:[c]1[c][c]c([C]N=C([C]([C]([C])[C])[N]C([C]([C])[N])=O)[O])c([c]1)O[C] 474.22670544 CNP0320772 C27H30N4O4 197.0775:[C12H9N2O]+;197.1142:[C13H12N2]+H+;199.0564:[C11H9N2O2-2H]+;301.1416:[C16H17N3O3+H]+H+;302.1451:[C16H17N3O3+2H]+H+;303.1478:[C16H21N3O3]+ UHFFFAOYSA CTYQLIOMRUJOFG 133.03906018207124 197.0775_349.7;197.1142_52.4;199.0564_46.6;301.1416_999.0;302.1451_291.4;303.1478_55.8 6 8 1021 1021_CNP0320772 0.7500015841653077 0.4988158633622528 InChI=1S/C27H30N4O4/c1-16(2)22(24(32)28-15-17-9-11-18(35-4)12-10-17)31-25(33)27(3)23-20(13-14-30(27)26(31)34)19-7-5-6-8-21(19)29-23/h5-12,16,22,29H,13-15H2,1-4H3,(H,28,32) 958.0;1353.0;2034.0;1113.0;1213.0;1263.0 2 197.0775:[c]1[c][c]c2c3[C][C][N][C](c3nc2[c]1)[C]=O;197.1142:[c]1[c][c]c2c3[C][C][N]C([C])(c3nc2[c]1)[C];199.0564:[C]1[C]c2c([c])[c]nc2C([C])([C]=O)N1[C]=O;301.1416:[c]1[c]c([c][c][c]1)[C]N=C([C]([C]([C])[C])N2C([C]([C])[N]C2=O)=O)[O];302.1451:[c]1[c]c([c][c][c]1)[C]N=C([C]([C]([C])[C])N2C([C]([C])[N]C2=O)=O)[O];303.1478:[c]1[c]c([c][c]c1O[C])[C]N=C([C]([C]([C])[C])[N]C([C]([C])[N])=O)[O] 474.22670544 CNP0347482 C27H30N4O4 197.0775:[C12H9N2O]+;197.1142:[C13H12N2]+H+;199.0564:[C11H9N2O2-2H]+;301.1416:[C16H17N3O3+H]+H+;302.1451:[C16H17N3O3+2H]+H+;303.1478:[C16H21N3O3]+ UHFFFAOYSA SIEJYPDWUNHIIJ 133.03906018207124 197.0775_349.7;197.1142_52.4;199.0564_46.6;301.1416_999.0;302.1451_291.4;303.1478_55.8 6 8 1021 1021_CNP0347482 0.7491684621255855 0.4972953119677151 InChI=1S/C26H34O8/c1-22(2,31)16-12-17(27)25(5)15(23(16,3)9-7-18(28)29)6-10-24(4)19(14-8-11-32-13-14)33-21(30)20-26(24,25)34-20/h8,11,13,15-16,19-20,31H,6-7,9-10,12H2,1-5H3,(H,28,29) 1244.0;1056.0;1044.0;1044.0;1144.0 2 197.0775:[C]([C]C(=O)[O])[C]([C])[C]([C][C]=O)[C]([C])[O];197.1142:[C]([C][C]=O)[C]([C])[C]([C][C]=O)C([C])([C])[O];301.1416:[C]1[C][C]([C]([C])[C])[C]([C])C23[C](C(=O)O[C](c4[c][c]o[c]4)C12[C])O3;302.1451:[C]1[C][C]([C]([C])[C])[C]([C])C23[C](C(=O)O[C](c4[c][c]o[c]4)C12[C])O3;303.1478:[C]1[C][C]([C]([C])[C])[C]([C])C23[C](C(=O)O[C](c4[c][c]o[c]4)C12[C])O3 474.2253680479999 CNP0330512 C26H34O8 197.0775:[C10H15O4-2H]+;197.1142:[C11H16O3]+H+;301.1416:[C18H21O4]+;302.1451:[C18H21O4]+H+;303.1478:[C18H21O4+H]+H+ UHFFFAOYSA XOLSJMIEVDNTJP 132.63351428157745 197.0775_349.7;197.1142_52.4;301.1416_999.0;302.1451_291.4;303.1478_55.8 5 8 1021 1021_CNP0330512 0.7621434455971177 0.4953616138588791 InChI=1S/C26H34O8/c1-8-10-16(27)17-22(31)15(20(29)13(4)23(17)34-7)11-26(6)24(32)14(5)21(30)18(25(26)33)19(28)12(3)9-2/h12,29-32H,8-11H2,1-7H3 896.0;1144.0;1156.0;1056.0;1056.0 2 197.0775:c1([C])c([c]c(c(C([C])=O)c1O[C])[O])[O];197.1142:[C]([C])[C]([C])C(C(=[C][O])C([C]([C])[C])=O)=O;301.1416:[C]([C])[C]C(c1c(c([C][C]([C])C(=[C][C])[O])[c]c([C])c1O[C])[O])=O;302.1451:[C]([C])[C]C(c1c(c([C][C]([C])C(=[C][C])[O])[c]c([C])c1O[C])[O])=O;303.1478:[C]([C])[C]C(c1c(c([C][C]([C])C(=[C][C])[O])[c]c([C])c1O[C])[O])=O 474.225368048 CNP0224947 C26H34O8 197.0775:[C10H10O4+2H]+H+;197.1142:[C11H15O3+H]+H+;301.1416:[C18H22O4-H]+;302.1451:[C18H22O4]+;303.1478:[C18H22O4]+H+ UHFFFAOYSA NQGCBDWQKDAGTK 132.11777811925623 197.0775_349.7;197.1142_52.4;301.1416_999.0;302.1451_291.4;303.1478_55.8 5 8 1021 1021_CNP0224947 0.7510080843372953 0.4942640165143346 InChI=1S/C26H34O8/c1-7-24(5)8-9-26-17-15(11-33-26)10-16(34-14(4)27)25(6,12-32-23(31)13(2)3)18(17)20(28)21(29)19(26)22(24)30/h7,13,15-16,22,29-30H,1,8-12H2,2-6H3 1244.0;1492.0;1044.0;1044.0;1144.0 2 197.0775:[C]([C])C(=O)O[C][C]([C])[C]([C])OC([C])=O;197.1142:[C](=[C])C([C])([C])[C](C(=[C][O])[C]([C])O[C])[O];301.1416:[C](=[C])C1([C])[C][C]C23C([C]([C])[C]O2)=C(C(C(=C3[C]1[O])[O])=O)[C][C];302.1451:[C](=[C])C1([C])[C][C]C23C([C]([C])[C]O2)=C(C(C(=C3[C]1[O])[O])=O)[C][C];303.1478:[C](=[C])C1([C])[C][C]C23C([C]([C])[C]O2)=C(C(C(=C3[C]1[O])[O])=O)[C][C] 474.225368048 CNP0226531 C26H34O8 197.0775:[C10H15O4-2H]+;197.1142:[C11H15O3+H]+H+;301.1416:[C18H21O4]+;302.1451:[C18H21O4]+H+;303.1478:[C18H21O4+H]+H+ UHFFFAOYSA SMMDNXPJHYVVLM 131.82503819275857 197.0775_349.7;197.1142_52.4;301.1416_999.0;302.1451_291.4;303.1478_55.8 5 8 1021 1021_CNP0226531 0.780272942773633 0.4940153136413589 InChI=1S/C26H34O8/c1-7-23(5)8-9-25-17(11-23)19(28)20(29)21-24(6,13-32-22(30)14(2)3)18(34-15(4)27)10-16(12-33-25)26(21,25)31/h7,11,14,16,18,29,31H,1,8-10,12-13H2,2-6H3 1244.0;1539.0;1044.0;1044.0;1144.0 2 197.0775:[C]([C])C(=O)O[C][C]([C])[C]([C])OC([C])=O;197.1142:[C]([C])([C])C(=O)O[C][C]([C])[C]([C])O[C][C];301.1416:[C](=[C])C1([C])[C][C]C23C(=[C]1)C(C(=C([C][C])C3([C]([C])[C]O2)[O])[O])=O;302.1451:[C](=[C])C1([C])[C][C]C23C(=[C]1)C(C(=C([C][C])C3([C]([C])[C]O2)[O])[O])=O;303.1478:[C](=[C])C1([C])[C][C]C23C(=[C]1)C(C(=C([C][C])C3([C]([C])[C]O2)[O])[O])=O 474.2253680479999 CNP0072519 C26H34O8 197.0775:[C10H15O4-2H]+;197.1142:[C11H18O3-H]+;301.1416:[C18H21O4]+;302.1451:[C18H21O4]+H+;303.1478:[C18H21O4+H]+H+ UHFFFAOYSA NPLMEFDXIMEPNJ 131.75870670870702 197.0775_349.7;197.1142_52.4;301.1416_999.0;302.1451_291.4;303.1478_55.8 5 8 1021 1021_CNP0072519 0.7831648964445147 0.4940153136413589 InChI=1S/C26H34O8/c1-7-25(5)9-15-18-17-14(10-32-15)8-16(34-13(4)27)26(6,11-33-24(31)12(2)3)20(17)22(29)21(28)19(18)23(25)30/h7,12,14-16,23,28-30H,1,8-11H2,2-6H3 1244.0;1539.0;1044.0;1044.0;1144.0 2 197.0775:[C]([C])C(=O)O[C][C]([C])[C]([C])OC([C])=O;197.1142:[C]([C])([C])C(=O)O[C][C]([C])[C]([C])O[C][C];301.1416:[C](=[C])C1([C])[C][C]2c3c([C]([C])[C]O2)c(c(c(c3[C]1[O])[O])[O])[C][C];302.1451:[C](=[C])C1([C])[C][C]2c3c([C]([C])[C]O2)c(c(c(c3[C]1[O])[O])[O])[C][C];303.1478:[C](=[C])C1([C])[C][C]2c3c([C]([C])[C]O2)c(c(c(c3[C]1[O])[O])[O])[C][C] 474.225368048 CNP0315176 C26H34O8 197.0775:[C10H15O4-2H]+;197.1142:[C11H18O3-H]+;301.1416:[C18H21O4]+;302.1451:[C18H21O4]+H+;303.1478:[C18H21O4+H]+H+ UHFFFAOYSA GRQMDIMRBBXMQF 131.75870670870702 197.0775_349.7;197.1142_52.4;301.1416_999.0;302.1451_291.4;303.1478_55.8 5 8 1021 1021_CNP0315176 0.7598175349201013 0.4884634152407712 InChI=1S/C26H34O8/c1-12-10-25-13(2)8-19-20(24(19,6)7)18(21(25)30)9-17(11-32-14(3)27)23(34-16(5)29)26(25,31)22(12)33-15(4)28/h9-10,13,18-20,22-23,31H,8,11H2,1-7H3 1392.0;1756.0;1392.0;1256.0;1156.0;796.0 2 197.0775:C([C])(=O)O[C]C(=[C][C][C])[C]OC([C])=O;197.1142:[C]([C])[C]([C]([C]([C])[C]([C])[C])[O])OC([C])=O;199.0564:C([C])(=O)O[C]C(=[C])[C]([C][O])OC([C])=O;301.1416:[C]1([C])[C][C]2[C]([C]3[C]=C([C])[C]([C]([C]1C3=O)[O])OC([C])=O)C2([C])[C];302.1451:[C]1([C])[C][C]2[C]([C]3[C]=C([C])[C]([C]([C]1C3=O)[O])OC([C])=O)C2([C])[C];303.1478:C1([C])=[C]C2([C]([C])[C][C]3[C]([C]C2=O)C3([C])[C])[C]([C]1OC([C])=O)[O] 474.225368048 CNP0284051 C26H34O8 197.0775:[C10H12O4]+H+;197.1142:[C11H15O3+H]+H+;199.0564:[C9H11O5]+;301.1416:[C18H23O4-2H]+;302.1451:[C18H23O4-H]+;303.1478:[C18H24O4-H]+ UHFFFAOYSA IMTIXJBINQBHFH 130.2779612078284 197.0775_349.7;197.1142_52.4;199.0564_46.6;301.1416_999.0;302.1451_291.4;303.1478_55.8 6 8 1021 1021_CNP0284051 0.7836448824013084 0.4877612710728502 InChI=1S/C26H34O8/c1-13(2)14-8-10-24(4)15(23(14,3)11-9-16(27)28)12-25(5)18-17(24)19(29)33-20(18)34-26(6,21(25)30)22(31)32-7/h8,15,17-18,20H,1,9-12H2,2-7H3,(H,27,28) 1144.0;1604.0;1404.0;1256.0;1156.0;1056.0 2 197.0775:[C]12[C]C(=O)O[C]1O[C]([C])C(C2([C])[C])=O;197.1142:[C]1[C][C]([C])[C]2[C](C(=O)O[C]2[O])C1([C])[C];199.0564:[C]1([C][C]([C])C(C([C])(C(=O)O[C])O1)=O)[O];301.1416:[C]1[C]=[C]C([C])([C][C]C(=O)[O])[C]2[C][C]([C])[C]3[C](C(=O)O[C]3)C12[C];302.1451:[C]1[C]=[C]C([C])([C][C]C(=O)[O])[C]2[C][C]([C])[C]3[C](C(=O)O[C]3)C12[C];303.1478:[C]1[C]=[C]C([C])([C][C]C(=O)[O])[C]2[C][C]([C])[C]3[C](C(=O)O[C]3)C12[C] 474.225368048 CNP0434862 C26H34O8 197.0775:[C10H11O4+H]+H+;197.1142:[C11H14O3+2H]+H+;199.0564:[C9H11O5]+;301.1416:[C18H23O4-2H]+;302.1451:[C18H23O4-H]+;303.1478:[C18H23O4]+ UHFFFAOYSA VDWXQORXQJDRNE 130.0906925039366 197.0775_349.7;197.1142_52.4;199.0564_46.6;301.1416_999.0;302.1451_291.4;303.1478_55.8 6 8 1021 1021_CNP0434862 0.7757187518140608 0.4874746965137753 InChI=1S/C27H30N4O4/c1-34-22-7-3-18(4-8-22)14-28-24-11-12-25(32)31-16-19-13-20(26(24)31)17-30(15-19)27(33)29-21-5-9-23(35-2)10-6-21/h3-12,19-20,28H,13-17H2,1-2H3,(H,29,33) 1013.0;960.0;1060.0;1449.0 2 197.0775:[c]1[c]c([c][c][c]1)[C][N]c2[c][c]c(n[c]2)=O;301.1416:[c]1[c]c([c][c]c1O[C])[N]C(N2[C][C]3[C][C]([C]2)[c]n([C]3)c=O)=O;302.1451:[c]1[c]c([c][c]c1O[C])[N]C(N2[C][C]3[C][C]([C]2)[c]n([C]3)c=O)=O;303.1478:[c]1[c]c([c][c]c1O[C])[N]C(N([C][C]([C])[C]nc([c][c])=O)[C])=O 474.22670544 CNP0067821 C27H30N4O4 197.0775:[C12H8N2O]+H+;301.1416:[C16H18N3O3]+H+;302.1451:[C16H18N3O3+H]+H+;303.1478:[C16H19N3O3+H]+H+ UHFFFAOYSA MKRLHYNLPIDORK 130.0142602715003 197.0775_349.7;301.1416_999.0;302.1451_291.4;303.1478_55.8 4 8 1021 1021_CNP0067821 0.7468851840638607 0.4867139854155825 InChI=1S/C26H34O8/c1-13-17-8-9-31-20(17)11-19-18(13)10-22(33-15(3)28)26(30)24(5,6)12-21(32-14(2)27)23(25(19,26)7)34-16(4)29/h11,21-23,30H,8-10,12H2,1-7H3 1920.0;1056.0;1044.0;1044.0;1144.0 2 197.0775:C([C])(=O)O[C]([C])[C]([C]([C])[c])OC([C])=O;197.1142:C([C])(=O)O[C]1[C][C]C([C])([C])[C]([C]1[C])[O];301.1416:[C]1[C]c2[c]c3[C][C](C([C]([C])[C])([C]([C])c3[c]c2O1)[O])OC([C])=O;302.1451:[C]1[C]c2[c]c3[C][C](C([C]([C])[C])([C]([C])c3[c]c2O1)[O])OC([C])=O;303.1478:[C]1[C]c2[c]c3[C][C](C([C]([C])[C])([C]([C])c3[c]c2O1)[O])OC([C])=O 474.225368048 CNP0184439 C26H34O8 197.0775:[C10H13O4]+;197.1142:[C11H17O3]+;301.1416:[C18H21O4]+;302.1451:[C18H21O4]+H+;303.1478:[C18H21O4+H]+H+ UHFFFAOYSA JFKZQGISTANGQM 129.8113711955766 197.0775_349.7;197.1142_52.4;301.1416_999.0;302.1451_291.4;303.1478_55.8 5 8 1021 1021_CNP0184439 0.7758249458470222 0.4852555028172743 InChI=1S/C26H34O8/c1-5-15(2)21(27)34-20-7-10-26(30)23(3,24(20,4)29)9-6-17(19-14-32-19)25(26)12-18(33-22(25)28)16-8-11-31-13-16/h5,8,11,13,17-20,29-30H,6-7,9-10,12,14H2,1-4H3 1244.0;1492.0;1056.0;1156.0;1256.0 2 197.0775:[C]1[C][C](C([C])(C([C])([C])[C]1[O])[O])O[C]=O;197.1142:[C]([C][C][C]1[C]O1)C([C])([C]([C])[O])[C]([C])[O];301.1416:[C]1[C][C]([C]2[C]O2)C3([C][C](c4[c][c]o[c]4)OC3=O)[C]([C][C])[C]1[C];302.1451:[C]1[C][C]([C]2[C]O2)C3([C][C](c4[c][c]o[c]4)OC3=O)[C]([C][C])[C]1[C];303.1478:[C]1[C][C]([C]2[C]O2)C3([C][C](c4[c][c]o[c]4)OC3=O)[C]([C][C])[C]1[C] 474.225368048 CNP0405536 C26H34O8 197.0775:[C10H15O4-2H]+;197.1142:[C11H18O3-H]+;301.1416:[C18H20O4]+H+;302.1451:[C18H20O4+H]+H+;303.1478:[C18H20O4+2H]+H+ UHFFFAOYSA RWFMEWHWEGIWSX 129.42237964895068 197.0775_349.7;197.1142_52.4;301.1416_999.0;302.1451_291.4;303.1478_55.8 5 8 1021 1021_CNP0405536 0.7588869784025348 0.4848552521538198 InChI=1S/C25H31FN2O6/c26-17-10-4-3-9-16(17)15-27-28-22(29)20-18-19(32-24(31-18)11-5-1-6-12-24)21-23(30-20)34-25(33-21)13-7-2-8-14-25/h3-4,9-10,15,18-21,23H,1-2,5-8,11-14H2,(H,28,29) 1409.0;871.0;1068.0;1168.0;1268.0 2 197.0775:[C]1[C][C][C]C2([C]1)O[C][C](O[C][C][O])O2;197.1142:[C]1[C][C][C]C2([C]1)O[C]([C]O2)[C]C(=[N])[O];301.1416:[c]1[c][c]c([C]=NN=[C][C][C]2[C]OC3([C][C][C][C][C]3)O2)c([c]1)F;302.1451:[c]1[c][c]c([C]=NN=[C][C][C]2[C]OC3([C][C][C][C][C]3)O2)c([c]1)F;303.1478:[c]1[c][c]c([C]=NN=[C][C][C]2[C]OC3([C][C][C][C][C]3)O2)c([c]1)F 474.216614932 CNP0280263 C25H31FN2O6 197.0775:[C10H14O4-H]+;197.1142:[C10H14NO3]+H+;301.1416:[C17H17FN2O2]+H+;302.1451:[C17H17FN2O2+H]+H+;303.1478:[C17H17FN2O2+2H]+H+ UHFFFAOYSA GPGJEJUNCOOXHD 129.3156288897741 197.0775_349.7;197.1142_52.4;301.1416_999.0;302.1451_291.4;303.1478_55.8 5 8 1021 1021_CNP0280263 0.7616110321456806 0.4848100004630943 InChI=1S/C26H34O8/c1-14-8-21(31-18(5)27)10-15(2)12-23(33-20(7)29)25-17(4)26(30)34-24(25)13-16(3)11-22(9-14)32-19(6)28/h9-10,13,21-25H,4,8,11-12H2,1-3,5-7H3 796.0;1156.0;1256.0;1156.0;1056.0 2 197.0775:C([C])(=[C][C]OC([C])=O)[C][C]OC([C])=O;197.1142:C([C])([C][C]([C]=[C][C])[O])=[C][C]OC([C])=O;301.1416:C([C])(=[C][C][C])[C][C]([C]1C(=[C])C(=O)O[C]1[C]=C([C])[C])OC([C])=O;302.1451:C([C])(=[C][C][C])[C][C]([C]1C(=[C])C(=O)O[C]1[C]=C([C])[C])OC([C])=O;303.1478:C([C])(=[C][C][C])[C][C]([C]1C(=[C])C(=O)O[C]1[C]=C([C])[C])OC([C])=O 474.225368048 CNP0248776 C26H34O8 197.0775:[C10H14O4-H]+;197.1142:[C11H15O3+H]+H+;301.1416:[C18H23O4-2H]+;302.1451:[C18H23O4-H]+;303.1478:[C18H23O4]+ UHFFFAOYSA AEECRLMJHMQCTF 129.30355982211216 197.0775_349.7;197.1142_52.4;301.1416_999.0;302.1451_291.4;303.1478_55.8 5 8 1021 1021_CNP0248776 0.7751911138543086 0.4836387847558285 InChI=1S/C26H34O8/c1-15-8-7-9-21(14-31-18(4)27)13-24-25(17(3)26(30)34-24)23(33-20(6)29)12-16(2)11-22(10-15)32-19(5)28/h8,11,13,22-25H,3,7,9-10,12,14H2,1-2,4-6H3 796.0;1320.0;1256.0;1156.0;1056.0 2 197.0775:C([C])(=[C][C]OC([C])=O)[C][C]OC([C])=O;197.1142:[C]([C])[C][C]([C]=C([C])[C][C]OC([C])=O)[O];301.1416:[C]([C])=C([C])[C][C][C]=C([C])[C][C]([C]1C(=[C])C(=O)O[C]1)OC([C])=O;302.1451:[C]([C])=C([C])[C][C][C]=C([C])[C][C]([C]1C(=[C])C(=O)O[C]1)OC([C])=O;303.1478:[C]([C])=C([C])[C][C][C]=C([C])[C][C]([C]1C(=[C])C(=O)O[C]1)OC([C])=O 474.225368048 CNP0195598 C26H34O8 197.0775:[C10H14O4-H]+;197.1142:[C11H16O3]+H+;301.1416:[C18H23O4-2H]+;302.1451:[C18H23O4-H]+;303.1478:[C18H23O4]+ UHFFFAOYSA WKAWBRIOISNREX 128.9911851596168 197.0775_349.7;197.1142_52.4;301.1416_999.0;302.1451_291.4;303.1478_55.8 5 8 1021 1021_CNP0195598 0.7705413511423675 0.4828477148260572 InChI=1S/C26H34O8/c1-12-6-16(32-5)23(31)25(3)14(12)8-18-26(4)17(9-20(29)34-18)24(2,10-15(27)21(25)26)22(30)13-7-19(28)33-11-13/h6,12-15,17-18,21,27H,7-11H2,1-5H3 1392.0;1144.0;1156.0;1056.0;1056.0 2 197.0775:[C]1([C]C(=O)O[C]1)C(C([C])([C][C][O])[C])=O;197.1142:[C]1([C][C]([C])[C]2[C]C(=O)O[C]C2([C])[C]1)[O];301.1416:[C]1([C])[C]=C(C(C2([C])[C]1[C][C]3C([C])([C][C]C(=O)O3)[C]2[C])=O)O[C];302.1451:[C]1([C])[C]=C(C(C2([C])[C]1[C][C]3C([C])([C][C]C(=O)O3)[C]2[C])=O)O[C];303.1478:[C]1([C])[C]=C(C(C2([C])[C]1[C][C]3C([C])([C][C]C(=O)O3)[C]2[C])=O)O[C] 474.225368048 CNP0185821 C26H34O8 197.0775:[C10H13O4]+;197.1142:[C11H15O3+H]+H+;301.1416:[C18H22O4-H]+;302.1451:[C18H22O4]+;303.1478:[C18H22O4]+H+ UHFFFAOYSA BIJFTRIMTHYJOV 128.78019908694927 197.0775_349.7;197.1142_52.4;301.1416_999.0;302.1451_291.4;303.1478_55.8 5 8 1021 1021_CNP0185821 0.7776386162853637 0.4734933382223003 InChI=1S/C25H29F3N4O2/c1-31-20(11-12-22(33)30-19-5-3-2-4-6-19)15-29-24(34)23-21(31)13-14-32(23)16-17-7-9-18(10-8-17)25(26,27)28/h2-10,20-21,23H,11-16H2,1H3,(H,29,34)(H,30,33) 958.0;1756.0;710.0;1672.0;1772.0 2 197.1142:[C]([C][C]1[C]N=C([C][C]N1[C])[O])C(=[N])[O];199.0564:[c]1[c]c([c][c]c1C(F)(F)F)[C]N([C])[C];301.1416:[c]1[c]c([c][c]c1C(F)(F)F)[C]N2[C][C][C]([C]2C(=[N])[O])[N][C];302.1451:[c]([c][c][C]N1[C][C][C]2[C]1C(=N[C][C]N2[C])[O])[c]C(F)(F)F;303.1478:[c]([c][c][C]N1[C][C][C]2[C]1C(=N[C][C]N2[C])[O])[c]C(F)(F)F 474.224260828 CNP0015676 C25H29F3N4O2 197.1142:[C9H14N3O2]+H+;199.0564:[C10H9F3N-H]+;301.1416:[C14H16F3N3O+H]+H+;302.1451:[C14H17F3N3O+H]+H+;303.1478:[C14H17F3N3O+2H]+H+ UHFFFAOYSA RPUNISRVZKMISA 126.28529552962355 197.1142_52.4;199.0564_46.6;301.1416_999.0;302.1451_291.4;303.1478_55.8 5 8 1021 1021_CNP0015676 0.7289844924371526 0.4706339002091552 InChI=1S/C26H34O8/c1-14-10-20-19-7-6-17-11-18(29)8-9-24(17,4)23(19)21(33-16(3)28)12-25(20,5)26(14,34-31)22(30)13-32-15(2)27/h8-9,11,14,19-21,23,31H,6-7,10,12-13H2,1-5H3 1256.0;1156.0;1144.0;1244.0;1492.0 2 197.0775:[C]1([C])[C][C]C([C])([C])C1(C([C][O])=O)O[O];197.1142:[C]1([C])[C][C][C]([C])[C]1C([C]OC([C])=O)=O;301.1416:[C]1[C][C]C([C])([C][C]OC([C])=O)C1(C([C]OC([C])=O)=O)O[O];302.1451:[C]1[C][C]C([C])([C][C]OC([C])=O)C1(C([C]OC([C])=O)=O)O[O];303.1478:[C]([C])([C])C(C([C]OC([C])=O)=O)([C]([C])[C][C]OC([C])=O)O[O] 474.2253680479999 CNP0385824 C26H34O8 197.0775:[C10H15O4-2H]+;197.1142:[C11H15O3+H]+H+;301.1416:[C14H19O7+H]+H+;302.1451:[C14H19O7+2H]+H+;303.1478:[C14H21O7+H]+H+ UHFFFAOYSA RLPYBDPXYUMMPL 125.52265549778188 197.0775_349.7;197.1142_52.4;301.1416_999.0;302.1451_291.4;303.1478_55.8 5 8 1021 1021_CNP0385824 0.7553355983507543 0.4682575782041426 InChI=1S/C27H30N4O4/c1-29(2)13-6-14-30-16-23(32)31-22(26(30)33)15-20-19-7-4-5-8-21(19)28-24(20)25(31)17-9-11-18(12-10-17)27(34)35-3/h4-5,7-12,22,25,28H,6,13-16H2,1-3H3 958.0;653.0;2241.0;1506.0;1406.0;1101.0 2 197.0775:[c]1[c][c]c2c3[C][C]([C]=O)[N][C]c3nc2[c]1;197.1142:[C]([C][C]N1[C]C([N][C]C1=O)=O)N([C])[C];199.0564:[c]1[c]c([c][c]c1C(=O)O[C])[C][c]n[c][c];301.1416:[c]1[c]c([c][c]c1C(=O)O[C])[C][N][C]C([N][C][C][C]N([C])[C])=O;302.1451:[c]1[c]c([c][c]c1C(=O)O[C])[C][N][C]C([N][C][C][C]N([C])[C])=O;303.1478:[c]1[c]c([c][c]c1C(=O)O[C])[C]N2[C]C(N([C][C][C])[C]C2=O)=O 474.2267054400001 CNP0384455 C27H30N4O4 197.0775:[C12H9N2O]+;197.1142:[C9H15N3O2]+;199.0564:[C12H10NO2-H]+;301.1416:[C16H21N3O3-2H]+;302.1451:[C16H21N3O3-H]+;303.1478:[C16H17N2O4+H]+H+ UHFFFAOYSA QYGVZZPWWVRIMW 124.8888672214711 197.0775_349.7;197.1142_52.4;199.0564_46.6;301.1416_999.0;302.1451_291.4;303.1478_55.8 6 8 1021 1021_CNP0384455 0.7318617818440833 0.467766681539536 InChI=1S/C26H34O8/c1-8-11(3)18(27)16-21(30)13(5)20(29)14(22(16)31)10-15-23(32)17(19(28)12(4)9-2)25(34)26(6,7)24(15)33/h11-12,28-32H,8-10H2,1-7H3 896.0;696.0;1320.0;1320.0;1420.0 2 197.0775:[C]([C])C(c1c(c([C])c([c]c1[O])[O])[O])=O;197.1142:[C]([C])[C]([C])C(=[C]C(C([C])([C])[C]=O)=O)[O];301.1416:[C]([C])[C]([C])C(c1c(c([C])[c]c([C][C]C([C]([C])[C])=O)c1[O])[O])=O;302.1451:[C]([C])[C]([C])C(c1c(c([C])[c]c([C][C]C([C]([C])[C])=O)c1[O])[O])=O;303.1478:[C]([C])[C]([C])C(c1c(c([C])[c]c([C][C]C([C]([C])[C])=O)c1[O])[O])=O 474.225368048 CNP0085946 C26H34O8 197.0775:[C10H10O4+2H]+H+;197.1142:[C11H16O3]+H+;301.1416:[C18H21O4]+;302.1451:[C18H21O4]+H+;303.1478:[C18H21O4+H]+H+ UHFFFAOYSA VBAHSVOUMVKKFK 124.7579402889041 197.0775_349.7;197.1142_52.4;301.1416_999.0;302.1451_291.4;303.1478_55.8 5 8 1021 1021_CNP0085946 0.7331577549980572 0.4626441897654845 InChI=1S/C26H34O8/c1-8-10-16(27)17-22(31)15(20(29)13(4)23(17)34-7)11-26(6)24(32)14(5)21(30)18(25(26)33)19(28)12(3)9-2/h12,28-31H,8-11H2,1-7H3 896.0;1144.0;1320.0;1320.0;1420.0 2 197.0775:c1([C])c([c]c(c(C([C])=O)c1O[C])[O])[O];197.1142:[C]([C])[C]([C])C(=[C]C(C([C])([C])[C]=O)=O)[O];301.1416:[C]([C])[C]C(c1c(c([C][C]([C])C([C][C])=O)[c]c([C])c1O[C])[O])=O;302.1451:[C]([C])[C]C(c1c(c([C][C]([C])C([C][C])=O)[c]c([C])c1O[C])[O])=O;303.1478:[C]([C])[C]C(c1c(c([C][C]([C])C([C][C])=O)[c]c([C])c1O[C])[O])=O 474.225368048 CNP0086350 C26H34O8 197.0775:[C10H10O4+2H]+H+;197.1142:[C11H15O3+H]+H+;301.1416:[C18H21O4]+;302.1451:[C18H21O4]+H+;303.1478:[C18H21O4+H]+H+ UHFFFAOYSA IGXZHTRJUHUQRL 123.39172172717548 197.0775_349.7;197.1142_52.4;301.1416_999.0;302.1451_291.4;303.1478_55.8 5 8 1021 1021_CNP0086350 0.7332114855911281 0.4620269020465577 InChI=1S/C26H34O8/c1-12-11-13-23(4)10-9-14(27)22(2,3)16(23)15(28)18(29)25(13,6)17-19(30)34-26(7,21(32)33-8)20(31)24(12,17)5/h13,16-18,29H,1,9-11H2,2-8H3 1404.0;696.0;696.0;1504.0;1404.0;1404.0 2 197.0775:C(=[C])([C])[C]([C])C(C([C])(C(=O)O[C])[O])=O;197.1142:[C]1[C]C(C([C])([C])[C](C([C][O])=O)[C]1[C])=O;199.0564:C1([C][C]([C])C(C([C])(C(=O)O[C])O1)=O)=O;301.1416:[C]([C])C1([C])[C]2[C]C(=[C])C([C])([C]([C]=O)C2([C])[C](C([C]1)=O)[O])[C]=O;302.1451:[C]([C])C1([C])[C]2[C]C(=[C])C([C])([C]([C]=O)C2([C])[C](C([C]1)=O)[O])[C]=O;303.1478:[C]([C])C1([C])[C]2[C]C(=[C])C([C])([C]([C]=O)C2([C])[C](C([C]1)=O)[O])[C]=O 474.225368048 CNP0243918 C26H34O8 197.0775:[C10H13O4]+;197.1142:[C11H16O3]+H+;199.0564:[C9H10O5]+H+;301.1416:[C18H22O4-H]+;302.1451:[C18H22O4]+;303.1478:[C18H22O4]+H+ UHFFFAOYSA VOCWMGRIYMFSCC 123.22708506659612 197.0775_349.7;197.1142_52.4;199.0564_46.6;301.1416_999.0;302.1451_291.4;303.1478_55.8 6 8 1021 1021_CNP0243918 0.7508129297473135 0.4611726870841829 InChI=1S/C26H34O8/c1-7-8-18(28)20-23(31)15(10-9-12(2)3)22(30)16(24(20)32)11-17-25(33)19(14(5)27)21(29)13(4)26(17)34-6/h12,29-33H,7-11H2,1-6H3 448.0;896.0;1584.0;1584.0;1584.0 2 197.0775:c1([C])c(c(C([C])=O)c([c]c1O[C])[O])[O];197.1142:[C]([C][C]([C])[C])c1c([c]c([c]c1[O])[O])[O];301.1416:[C]([C][C]([C])[C])[c]c([c][C]c1c(c(C([C])=O)c(c([C])[c]1)[O])[O])[O];302.1451:[C]([C][C]([C])[C])[c]c([c][C]c1c(c(C([C])=O)c(c([C])[c]1)[O])[O])[O];303.1478:[C]([C])[C]C(c1c(c([C][C][C]([C])[C])c(c([C][c][c])c1[O])[O])[O])=O 474.225368048 CNP0145691 C26H34O8 197.0775:[C10H11O4+H]+H+;197.1142:[C11H14O3+2H]+H+;301.1416:[C18H21O4]+;302.1451:[C18H21O4]+H+;303.1478:[C18H22O4]+H+ UHFFFAOYSA KNEYBBCOMDUTJV 122.9992575973136 197.0775_349.7;197.1142_52.4;301.1416_999.0;302.1451_291.4;303.1478_55.8 5 8 1021 1021_CNP0145691 0.7276626717690526 0.4611726870841829 InChI=1S/C26H34O8/c1-11(2)8-9-15-22(30)16(24(32)19(23(15)31)20(28)12(3)4)10-17-25(33)18(14(6)27)21(29)13(5)26(17)34-7/h11-12,29-33H,8-10H2,1-7H3 448.0;896.0;1584.0;1584.0;1584.0 2 197.0775:c1([C])c(c(C([C])=O)c([c]c1O[C])[O])[O];197.1142:[C]([C][C]([C])[C])c1c([c]c([c]c1[O])[O])[O];301.1416:[C]([C][C]([C])[C])[c]c([c][C]c1c(c(C([C])=O)c(c([C])[c]1)[O])[O])[O];302.1451:[C]([C][C]([C])[C])[c]c([c][C]c1c(c(C([C])=O)c(c([C])[c]1)[O])[O])[O];303.1478:[C]([C][C]([C])[C])c1c(c([C][c][c])c(c(C([C]([C])[C])=O)c1[O])[O])[O] 474.225368048 CNP0238575 C26H34O8 197.0775:[C10H11O4+H]+H+;197.1142:[C11H14O3+2H]+H+;301.1416:[C18H21O4]+;302.1451:[C18H21O4]+H+;303.1478:[C18H22O4]+H+ UHFFFAOYSA ZHNISMFQHUAUKA 122.9992575973136 197.0775_349.7;197.1142_52.4;301.1416_999.0;302.1451_291.4;303.1478_55.8 5 8 1021 1021_CNP0238575 0.7277223132896723 0.4553473492240589 InChI=1S/C27H30N4O4/c1-34-23-9-5-3-7-19(23)26-25-20(18-6-2-4-8-21(18)28-25)16-22-27(33)30(17-24(32)31(22)26)11-10-29-12-14-35-15-13-29/h2-9,22,26,28H,10-17H2,1H3 958.0;1449.0;1361.0;1361.0;1306.0 2 197.0775:[c]1[c][c]c2c3[C][C]([C]=O)[N][C]c3nc2[c]1;197.1142:[C]([C]N([C])[C])N1[C]C([N][C]([C])C1=O)=O;301.1416:[c]1[c][c]c(c([c]1)O[C])[C]N2[C]C(N([C][C][N][C][C])[C]C2=O)=O;302.1451:[c]1[c][c]c(c([c]1)O[C])[C]N2[C]C(N([C][C][N][C][C])[C]C2=O)=O;303.1478:[c]1[c][c]c(c([c]1)O[C])[C][N][C]C([N][C][C]N2[C][C]O[C][C]2)=O 474.22670544 CNP0369258 C27H30N4O4 197.0775:[C12H9N2O]+;197.1142:[C9H13N3O2+H]+H+;301.1416:[C16H19N3O3]+;302.1451:[C16H19N3O3]+H+;303.1478:[C16H21N3O3]+ UHFFFAOYSA OQXLDLKOYDBYRU 121.44558312327004 197.0775_349.7;197.1142_52.4;301.1416_999.0;302.1451_291.4;303.1478_55.8 5 8 1021 1021_CNP0369258 0.7331321695871346 0.4553473492240589 InChI=1S/C27H30N4O4/c1-34-19-6-4-5-18(15-19)26-25-21(20-7-2-3-8-22(20)28-25)16-23-27(33)30(17-24(32)31(23)26)10-9-29-11-13-35-14-12-29/h2-8,15,23,26,28H,9-14,16-17H2,1H3 958.0;1449.0;1361.0;1361.0;1306.0 2 197.0775:[c]1[c][c]c2c3[C][C]([C]=O)[N][C]c3nc2[c]1;197.1142:[C]([C]N([C])[C])N1[C]C([N][C]([C])C1=O)=O;301.1416:[c]1[c][c]c([c]c1[C]N2[C]C(N([C][C][N][C][C])[C]C2=O)=O)O[C];302.1451:[c]1[c][c]c([c]c1[C]N2[C]C(N([C][C][N][C][C])[C]C2=O)=O)O[C];303.1478:[c]1[c][c]c([c]c1[C][N][C]C([N][C][C]N2[C][C]O[C][C]2)=O)O[C] 474.22670544 CNP0377456 C27H30N4O4 197.0775:[C12H9N2O]+;197.1142:[C9H13N3O2+H]+H+;301.1416:[C16H19N3O3]+;302.1451:[C16H19N3O3]+H+;303.1478:[C16H21N3O3]+ UHFFFAOYSA HZTPKCHLLXYTCD 121.44558312327004 197.0775_349.7;197.1142_52.4;301.1416_999.0;302.1451_291.4;303.1478_55.8 5 8 1021 1021_CNP0377456 0.7321943022740834 0.455101629449061 InChI=1S/C26H34O8/c1-13-17-9-11-31-19(17)12-18-21(13)22(33-15(3)28)23(34-16(4)29)26(30)24(5,6)10-8-20(25(18,26)7)32-14(2)27/h9,11,18,20-23,30H,1,8,10,12H2,2-7H3 1392.0;796.0;1492.0;1492.0;1392.0;1392.0 2 197.0775:[C](=[C])[C]([C])[C]([C]OC([C])=O)OC([C])=O;197.1142:[C]1[C][C]([C]([C])[C](C1([C])[C])[O])OC([C])=O;199.0564:C([C])(=O)O[C][C]([C]([C][C])[O])OC([C])=O;301.1416:[c]1[c]c2C(=[C])[C][C]([C]c2o1)[C]([C])C([C]OC([C])=O)([C]([C])[C])[O];302.1451:[c]1[c]c2C(=[C])[C][C]([C]c2o1)[C]([C])C([C]OC([C])=O)([C]([C])[C])[O];303.1478:[c]1[c]c2C(=[C])[C][C]([C]c2o1)[C]([C])C([C]OC([C])=O)([C]([C])[C])[O] 474.225368048 CNP0320840 C26H34O8 197.0775:[C10H12O4]+H+;197.1142:[C11H18O3-H]+;199.0564:[C9H12O5-H]+;301.1416:[C18H22O4-H]+;302.1451:[C18H22O4]+;303.1478:[C18H22O4]+H+ UHFFFAOYSA LNEQDVOGNPILGB 121.38004726057008 197.0775_349.7;197.1142_52.4;199.0564_46.6;301.1416_999.0;302.1451_291.4;303.1478_55.8 6 8 1021 1021_CNP0320840 0.7412441652396943 0.4514953030750041 InChI=1S/C26H34O8/c1-15(28)34-17-5-8-24(14-27)20-19(6-9-25(24,31)12-17)26(32)10-7-18(16-4-3-11-33-13-16)23(26,2)22(30)21(20)29/h3-4,13-14,17-21,29,31-32H,5-12H2,1-2H3 796.0;1144.0;1492.0;1392.0;1392.0 2 197.0775:[C]1[C][C]([C]C([C])([C]1[C]=O)[O])OC([C])=O;197.1142:[C]1[C][C]C2([C])C([C]([C][C]([C])C12[O])[O])=O;301.1416:[C]1=[C][C]O[C]=C1[C]2[C][C]C([C]3[C][C][C]([C]([C]=O)[C]3)[O])([C]2[C])[O];302.1451:[C]1=[C][C]O[C]=C1[C]2[C][C]C([C]3[C][C][C]([C]([C]=O)[C]3)[O])([C]2[C])[O];303.1478:[C]1=[C][C]O[C]=C1[C]2[C][C]C([C]3[C][C][C]([C]([C]=O)[C]3)[O])([C]2[C])[O] 474.225368048 CNP0263556 C26H34O8 197.0775:[C10H14O4-H]+;197.1142:[C11H15O3+H]+H+;301.1416:[C18H22O4-H]+;302.1451:[C18H22O4]+;303.1478:[C18H22O4]+H+ UHFFFAOYSA XXSLQZSNYAXLDC 120.41820481177464 197.0775_349.7;197.1142_52.4;301.1416_999.0;302.1451_291.4;303.1478_55.8 5 8 1021 1021_CNP0263556 0.7587150445906311 0.4514953030750041 InChI=1S/C26H34O8/c1-15(28)34-17-5-8-24(14-27)20-19(6-9-25(24,31)12-17)26(32)10-7-18(16-4-3-11-33-13-16)23(26,2)22(30)21(20)29/h3-4,13-14,17-20,22,30-32H,5-12H2,1-2H3 796.0;1144.0;1492.0;1392.0;1392.0 2 197.0775:[C]1[C][C]([C]C([C])([C]1[C]=O)[O])OC([C])=O;197.1142:[C]1[C][C]C2([C])[C](C([C][C]([C])C12[O])=O)[O];301.1416:[C]1=[C][C]O[C]=C1[C]2[C][C]C([C]3[C][C][C]([C]([C]=O)[C]3)[O])([C]2[C])[O];302.1451:[C]1=[C][C]O[C]=C1[C]2[C][C]C([C]3[C][C][C]([C]([C]=O)[C]3)[O])([C]2[C])[O];303.1478:[C]1=[C][C]O[C]=C1[C]2[C][C]C([C]3[C][C][C]([C]([C]=O)[C]3)[O])([C]2[C])[O] 474.225368048 CNP0284117 C26H34O8 197.0775:[C10H14O4-H]+;197.1142:[C11H15O3+H]+H+;301.1416:[C18H22O4-H]+;302.1451:[C18H22O4]+;303.1478:[C18H22O4]+H+ UHFFFAOYSA REKMANOBFAZROQ 120.41820481177464 197.0775_349.7;197.1142_52.4;301.1416_999.0;302.1451_291.4;303.1478_55.8 5 8 1021 1021_CNP0284117 0.7565219506699967 0.4492616716940399 InChI=1S/C26H34O8/c1-22-11-18(28)21-17(26(22,30)8-6-16(22)14-3-4-20(29)31-12-14)5-7-24-10-15-9-19(25(21,24)13-27)33-23(2,32-15)34-24/h3-4,12,15-19,21,27-28,30H,5-11,13H2,1-2H3 796.0;1256.0;1504.0;1404.0;1404.0 2 197.0775:[C]12[C][C]3[C]([C][O])C([C])([C]1)OC([C])(O2)O3;197.1142:[C]([C])C12[C][C]3[C][C]([C]1[C])OC([C])(O3)O2;301.1416:[c]1[c]c([c]oc1=O)[C]2[C][C]C3([C]([C][C][C])[C][C]([C]C23[C])[O])[O];302.1451:[c]1[c]c([c]oc1=O)[C]2[C][C]C3([C]([C][C][C])[C][C]([C]C23[C])[O])[O];303.1478:[c]1[c]c([c]oc1=O)[C]2[C][C]C3([C]([C][C][C])[C][C]([C]C23[C])[O])[O] 474.225368048 CNP0209838 C26H34O8 197.0775:[C10H14O4-H]+;197.1142:[C11H14O3+2H]+H+;301.1416:[C18H22O4-H]+;302.1451:[C18H22O4]+;303.1478:[C18H22O4]+H+ UHFFFAOYSA IROGPDLPDYVVFG 119.82247351783852 197.0775_349.7;197.1142_52.4;301.1416_999.0;302.1451_291.4;303.1478_55.8 5 8 1021 1021_CNP0209838 0.7699771424877925 0.4481748701727867 InChI=1S/C26H34O8/c1-8-13(3)23(29)34-22-19-15(5)24(30)33-20(14(4)16-10-11-17(27)26(16,22)7)21(19)32-18(28)12-25(6,31)9-2/h8,10-11,14,16,19-22,31H,5,9,12H2,1-4,6-7H3 1144.0;1404.0;1420.0;1320.0;1268.0 2 197.0775:[C]([C])[C]1[C]([C]C(=[C])C(=O)O1)OC([C])=O;197.1142:[C]([C])C([C])([C]C(=O)O[C]([C][C]=[C])[C])[O];301.1416:[C]([C])=C([C])C(=O)O[C]1[C]2C(=[C])C(=O)O[C]([C]([C])[C]([C])[C]1[C])[C]2;302.1451:[C]([C])=C([C])C(=O)O[C]1[C]2C(=[C])C(=O)O[C]([C]([C])[C]([C])[C]1[C])[C]2;303.1478:[C]([C])C([C])([C]C(=O)O[C]1[C][C]C2([C])[C]([C]=[C]C2=O)[C]([C])[C]1)[O] 474.225368048 CNP0085278 C26H34O8 197.0775:[C10H11O4+H]+H+;197.1142:[C11H16O3]+H+;301.1416:[C18H22O4-H]+;302.1451:[C18H22O4]+;303.1478:[C18H25O4-2H]+ UHFFFAOYSA BQWLRUGJJOOTDC 119.53261294280112 197.0775_349.7;197.1142_52.4;301.1416_999.0;302.1451_291.4;303.1478_55.8 5 8 1021 1021_CNP0085278 0.7663329105421965 0.444622190490033 InChI=1S/C26H34O8/c1-15(28)34-17-11-21(29)25(14-27)19-5-8-23(2)18(16-3-4-22(30)33-13-16)7-10-26(23,32)20(19)6-9-24(25,31)12-17/h3-4,13-14,17-21,29,31-32H,5-12H2,1-2H3 1056.0;1156.0;796.0;1656.0;1656.0;1492.0 2 197.0775:C([C])(=O)O[C]1[C][C][C]([C]=O)C([C])([C]1)[O];197.1142:[C]1[C][C][C]C2([C]=O)[C]([C][C][C]C12[O])[O];199.0564:C([C])(=O)O[C]1[C][C]([C]([C]=O)[C]([C]1)[O])[O];301.1416:[C]1[C][C]([C]([C])C2([C][C][C](c([c])[c]oc([c])=O)C12[C])[O])[C][C]=O;302.1451:[C]1[C][C]([C]([C])C2([C][C][C](c([c])[c]oc([c])=O)C12[C])[O])[C][C]=O;303.1478:[c]1[c]c([c]oc1=O)[C]2[C][C]C([C][C][C][C]([C])[O])(C2([C])[C][C])[O] 474.225368048 CNP0103208 C26H34O8 197.0775:[C10H12O4]+H+;197.1142:[C11H15O3+H]+H+;199.0564:[C9H12O5-H]+;301.1416:[C18H21O4]+;302.1451:[C18H21O4]+H+;303.1478:[C18H24O4-H]+ UHFFFAOYSA BSHOWDODIUWLNU 118.58507859027344 197.0775_349.7;197.1142_52.4;199.0564_46.6;301.1416_999.0;302.1451_291.4;303.1478_55.8 6 8 1021 1021_CNP0103208 0.7424575057533757 0.444622190490033 InChI=1S/C26H34O8/c1-15(28)34-21-11-17(29)12-24(31)9-6-20-19(25(21,24)14-27)5-8-23(2)18(7-10-26(20,23)32)16-3-4-22(30)33-13-16/h3-4,13-14,17-21,29,31-32H,5-12H2,1-2H3 1056.0;1156.0;796.0;1656.0;1656.0;1492.0 2 197.0775:C([C])(=O)O[C]1[C][C][C]C([C])([C]1[C]=O)[O];197.1142:[C]1[C][C][C]C2([C]=O)[C][C][C]([C]C12[O])[O];199.0564:C([C])(=O)O[C]1[C][C]([C][C]([C]1[C]=O)[O])[O];301.1416:[C]1[C][C]([C]([C])C2([C][C][C](c([c])[c]oc([c])=O)C12[C])[O])[C][C]=O;302.1451:[C]1[C][C]([C]([C])C2([C][C][C](c([c])[c]oc([c])=O)C12[C])[O])[C][C]=O;303.1478:[c]1[c]c([c]oc1=O)[C]2[C][C]C([C][C][C][C]([C])[O])(C2([C])[C][C])[O] 474.225368048 CNP0181806 C26H34O8 197.0775:[C10H12O4]+H+;197.1142:[C11H15O3+H]+H+;199.0564:[C9H12O5-H]+;301.1416:[C18H21O4]+;302.1451:[C18H21O4]+H+;303.1478:[C18H24O4-H]+ UHFFFAOYSA RKMAEUSVJAICNS 118.58507859027344 197.0775_349.7;197.1142_52.4;199.0564_46.6;301.1416_999.0;302.1451_291.4;303.1478_55.8 6 8 1021 1021_CNP0181806 0.7431317396514364 0.4446193357849784 InChI=1S/C26H34O8/c1-13-15-12-31-21(28)18(15)20(29-6)14-10-16-23(4)8-9-25(30-7)33-22(2,3)26(23,34-25)17(27)11-24(16,5)32-19(13)14/h16-17,27H,8-12H2,1-7H3 1244.0;1056.0;1392.0;1392.0;1492.0 2 197.0775:[C]1[C][C]([C])C2([C][O])[C]([C])OC1(O[C])O2;197.1142:[C]1[C][C]([C])C2([C])C([C])([C])OC1(O[C])O2;301.1416:c1([C])c2[C]OC(c2c([c]c1OC([C])([C])[C]([C])[C]([C])[C])O[C])=O;302.1451:c1([C])c2[C]OC(c2c([c]c1OC([C])([C])[C]([C])[C]([C])[C])O[C])=O;303.1478:c1([C])c2[C]OC(c2c([c]c1OC([C])([C])[C]([C])[C]([C])[C])O[C])=O 474.225368048 CNP0332074 C26H34O8 197.0775:[C10H15O4-2H]+;197.1142:[C11H16O3]+H+;301.1416:[C18H21O4]+;302.1451:[C18H21O4]+H+;303.1478:[C18H21O4+H]+H+ UHFFFAOYSA ZVFMDVFPBVFGPG 118.58431721256784 197.0775_349.7;197.1142_52.4;301.1416_999.0;302.1451_291.4;303.1478_55.8 5 8 1021 1021_CNP0332074 0.8025080115536097 0.4424259642851286 InChI=1S/C26H34O8/c1-5-7-9-11-16-13-17(32-3)14-21(33-4)22(16)26(31)34-24-18(12-10-8-6-2)23(25(29)30)19(27)15-20(24)28/h13-15,27-28H,5-12H2,1-4H3,(H,29,30) 908.0;908.0;908.0;1772.0;1672.0;1572.0 2 197.0775:[C]([C])[C]c1c(c([c]c([c]1)[O])[O])C(=O)[O];197.1142:[C]([C])[C][C][C]c1[c]c([c]c(c1[O])[O])[O];199.0564:[C]([C])c1c(c([c]c(c1[O])[O])[O])C(=O)[O];301.1416:[C]([C])[C][C][C][c][c]OC(c1c([C][C])[c]c([c]c1O[C])O[C])=O;302.1451:[C]([C])[C][C][C][c][c]OC(c1c([C][C])[c]c([c]c1O[C])O[C])=O;303.1478:[C]([C])[C][C][C][c][c]OC(c1c([C][C])[c]c([c]c1O[C])O[C])=O 474.225368048 CNP0176247 C26H34O8 197.0775:[C10H10O4+2H]+H+;197.1142:[C11H14O3+2H]+H+;199.0564:[C9H8O5+2H]+H+;301.1416:[C18H23O4-2H]+;302.1451:[C18H23O4-H]+;303.1478:[C18H23O4]+ UHFFFAOYSA MROFWNYZINEHSQ 117.9993236219405 197.0775_349.7;197.1142_52.4;199.0564_46.6;301.1416_999.0;302.1451_291.4;303.1478_55.8 6 8 1021 1021_CNP0176247 0.7184766720264731 0.4395837590730679 InChI=1S/C26H34O8/c1-5-7-9-11-16-13-17(27)14-20(22(16)26(31)33-4)34-24-18(12-10-8-6-2)23(25(29)30)19(28)15-21(24)32-3/h13-15,27-28H,5-12H2,1-4H3,(H,29,30) 908.0;1224.0;908.0;1772.0;1672.0;1572.0 2 197.0775:[C]([C])c1[c]c([c]c(c1C(=O)O[C])[O])[O];197.1142:[C]([C])[C][C][C]c([c][c][O])[c]C(=O)O[C];199.0564:c1([C])c(c([c]c(c1[O])O[C])[O])C(=O)[O];301.1416:[C]([C])[C][C][C][c][c]Oc1[c]c([c]c([C][C][C])c1C(=O)O[C])[O];302.1451:[C]([C])[C][C][C][c][c]Oc1[c]c([c]c([C][C][C])c1C(=O)O[C])[O];303.1478:[C]([C])[C][C][C][c][c]Oc1[c]c([c]c([C][C][C])c1C(=O)O[C])[O] 474.225368048 CNP0249005 C26H34O8 197.0775:[C10H10O4+2H]+H+;197.1142:[C11H16O3]+H+;199.0564:[C9H8O5+2H]+H+;301.1416:[C18H23O4-2H]+;302.1451:[C18H23O4-H]+;303.1478:[C18H23O4]+ UHFFFAOYSA FVGIGMWEANQQSW 117.24127974637406 197.0775_349.7;197.1142_52.4;199.0564_46.6;301.1416_999.0;302.1451_291.4;303.1478_55.8 6 8 1021 1021_CNP0249005 0.7215097674910208 0.4385319660577012 InChI=1S/C26H34O8/c1-14(27)34-19-12-25(31)20(23(2)8-6-16(28)10-18(19)23)11-21(29)24(3)17(7-9-26(24,25)32)15-4-5-22(30)33-13-15/h4-5,10,13,16-17,19-21,28-29,31-32H,6-9,11-12H2,1-3H3 1492.0;696.0;1492.0;1392.0;1392.0 2 197.0775:[C][C][C]([C]=[C][C]([C][C][O])OC([C])=O)[O];197.1142:[C]1[C][C]([C]=C([C]([C])OC([C])=O)[C]1[C])[O];301.1416:[c]1[c]c([c]oc1=O)[C][C]([C])[C]([C][C]C2([C])[C][C][C]([C]=[C]2)[O])[O];302.1451:[c]1[c]c([c]oc1=O)[C][C]([C])[C]([C][C]C2([C])[C][C][C]([C]=[C]2)[O])[O];303.1478:[c]1[c]c([c]oc1=O)[C][C]([C])[C]([C][C]C2([C])[C][C][C]([C]=[C]2)[O])[O] 474.225368048 CNP0202007 C26H34O8 197.0775:[C10H14O4-H]+;197.1142:[C11H16O3]+H+;301.1416:[C18H22O4-H]+;302.1451:[C18H22O4]+;303.1478:[C18H22O4]+H+ UHFFFAOYSA VISZQEIOBOOGPB 116.9607562816084 197.0775_349.7;197.1142_52.4;301.1416_999.0;302.1451_291.4;303.1478_55.8 5 8 1021 1021_CNP0202007 0.7407571725023596 0.4352602605849993 InChI=1S/C26H34O8/c1-15-11-20(32-17(3)28)22(29)25(14-31-16(2)27)21(33-23(30)18-9-7-6-8-10-18)12-19-13-26(15,25)34-24(19,4)5/h6-10,15,19-22,29H,11-14H2,1-5H3 1392.0;1056.0;1056.0;1156.0 2 197.1142:C([C])(=O)O[C][C][C]1[C][C]([C])C([C])([C])O1;301.1416:[c]1[c][c][c]c([c]1)C(=O)O[C]2[C][C]3[C][C](C2([C])[C][O])OC3([C])[C];302.1451:[c]1[c][c][c]c([c]1)C(=O)O[C]2[C][C]3[C][C](C2([C])[C][O])OC3([C])[C];303.1478:[c]1[c][c][c]c([c]1)C(=O)O[C]2[C][C]3[C][C](C2([C])[C][O])OC3([C])[C] 474.225368048 CNP0251866 C26H34O8 197.1142:[C11H16O3]+H+;301.1416:[C18H21O4]+;302.1451:[C18H21O4]+H+;303.1478:[C18H21O4+H]+H+ UHFFFAOYSA SJCCUQCEQOTXML 116.08816049376212 197.1142_52.4;301.1416_999.0;302.1451_291.4;303.1478_55.8 4 8 1021 1021_CNP0251866 0.7312547147175221 0.4313414320057729 InChI=1S/C26H34O8/c1-11(2)9-17(27)18-23(31)15(21(29)13(5)25(18)33-7)10-16-22(30)14(6)26(34-8)19(24(16)32)20(28)12(3)4/h11-12,29-32H,9-10H2,1-8H3 896.0;1224.0;1584.0;1584.0;1684.0 2 197.0775:c1([C])c([c]c(c(C([C])=O)c1O[C])[O])[O];197.1142:[C]([C])([C])[C]C(c([c][O])c([c][C])O[C])=O;301.1416:[C]([C])([C])[C]C(c1c(c([C][c]c([c][C])[O])[c]c([C])c1O[C])[O])=O;302.1451:[C]([C])([C])[C]C(c1c(c([C][c]c([c][C])[O])[c]c([C])c1O[C])[O])=O;303.1478:[C]([C])([C])[C]C(c1c(c([C][c]c([c][C])[O])[c]c([C])c1O[C])[O])=O 474.225368048 CNP0265841 C26H34O8 197.0775:[C10H10O4+2H]+H+;197.1142:[C11H16O3]+H+;301.1416:[C18H21O4]+;302.1451:[C18H21O4]+H+;303.1478:[C18H21O4+H]+H+ UHFFFAOYSA XPVNUKVWLFSKGL 115.04297065621222 197.0775_349.7;197.1142_52.4;301.1416_999.0;302.1451_291.4;303.1478_55.8 5 8 1021 1021_CNP0265841 0.7145899470103451 0.4286456090022105 InChI=1S/C27H30N4O4/c1-33-23-9-8-18(16-24(23)34-2)25-26-20(19-6-3-4-7-21(19)29-26)17-22(30-25)27(32)28-10-5-11-31-12-14-35-15-13-31/h3-4,6-9,16-17,30H,5,10-15H2,1-2H3,(H,28,32) 853.0;1325.0;2285.0;1730.0;1989.0;1529.0 2 197.0775:[c]1[c][c]c2c-3[c]c([C]=O)n[c]c3nc2[c]1;197.1142:[C]([C][C]N1[C][C]O[C][C]1)[N]C([c][n])=O;199.0564:[c]1[c]c([c]c(c1O[C])O[C])-[c][c]n[c][c];301.1416:[c]1[c]c([c]c(c1O[C])O[C])-c2[c]-[c][c]c(C([N][C][C][C])=O)n2;302.1451:[c]1[c]c([c]c(c1O[C])O[C])-[c]n[c]C([N][C][C][C][N][C][C])=O;303.1478:[c]1[c][c]c2c-3[c]c(C([N][C][C][C])=O)nc(-c([c][c])[c])c3nc2[c]1 474.22670543999993 CNP0349529 C27H30N4O4 197.0775:[C12H6N2O+2H]+H+;197.1142:[C9H16N3O2-H]+;199.0564:[C12H10NO2-H]+;301.1416:[C17H18N2O3+2H]+H+;302.1451:[C16H21N3O3-H]+;303.1478:[C19H16N3O]+H+ UHFFFAOYSA VLGYOPHQGQZESI 114.32396834463036 197.0775_349.7;197.1142_52.4;199.0564_46.6;301.1416_999.0;302.1451_291.4;303.1478_55.8 6 8 1021 1021_CNP0349529 0.7286060440027675 0.4250066279880331 InChI=1S/C26H34O8/c1-13-10-16-11-18(28-4)23(30-6)25(32-8)20(16)21-17(22(29-5)14(13)2)12-19(34-15(3)27)24(31-7)26(21)33-9/h11-14,22H,10H2,1-9H3 1156.0;1920.0;1584.0;1572.0;1324.0 2 197.0775:c1([c]c(c(c([c]1)O[C])O[C])[O])[C]O[C];197.1142:[C]([C])[C]([C])[C]([c][c][c]OC([C])=O)O[C];301.1416:[C]1([C])[C][c][c]-c2c([c]c(c(c2O[C])O[C])OC([C])=O)[C][C]1[C];302.1451:[C]1[C]c2[c]c(c(c(c2-[c]c([c])[C]([C]1[C])O[C])O[C])O[C])O[C];303.1478:[C]1([C])[C]c2[c]c(c(c(c2-[c][c][C]([C]1[C])O[C])O[C])O[C])O[C] 474.225368048 CNP0133280 C26H34O8 197.0775:[C10H11O4+H]+H+;197.1142:[C11H16O3]+H+;301.1416:[C18H20O4]+H+;302.1451:[C18H22O4]+;303.1478:[C18H24O4-H]+ UHFFFAOYSA QDWKAQBAWDLENP 113.35341658454136 197.0775_349.7;197.1142_52.4;301.1416_999.0;302.1451_291.4;303.1478_55.8 5 8 1021 1021_CNP0133280 0.7339752456316154 0.424963374734996 InChI=1S/C27H30N4O4/c1-33-18-8-9-24(34-2)21(16-18)26-25-20(19-6-3-4-7-22(19)29-25)17-23(30-26)27(32)28-10-5-11-31-12-14-35-15-13-31/h3-4,6-9,16-17,30H,5,10-15H2,1-2H3,(H,28,32) 853.0;1325.0;2285.0;1730.0;1989.0;1889.0 2 197.0775:[c]1[c][c]c2c-3[c]c([C]=O)n[c]c3nc2[c]1;197.1142:[C]([C][C]N1[C][C]O[C][C]1)[N]C([c][n])=O;199.0564:[c]1[c]c([c]c(c1O[C])-[c][c]n[c][c])O[C];301.1416:[c]1[c]c([c]c(c1O[C])-c2[c]-[c][c]c(C([N][C][C][C])=O)n2)O[C];302.1451:[c]1[c]c([c]c(c1O[C])-[c]n[c]C([N][C][C][C][N][C][C])=O)O[C];303.1478:[c]1[c]c([c]c(c1O[C])-[c]n[c]C([N][C][C][C][N][C][C])=O)O[C] 474.22670543999993 CNP0260210 C27H30N4O4 197.0775:[C12H6N2O+2H]+H+;197.1142:[C9H16N3O2-H]+;199.0564:[C12H10NO2-H]+;301.1416:[C17H18N2O3+2H]+H+;302.1451:[C16H21N3O3-H]+;303.1478:[C16H21N3O3]+ UHFFFAOYSA SXUGSBCTMDLZPH 113.3418805197196 197.0775_349.7;197.1142_52.4;199.0564_46.6;301.1416_999.0;302.1451_291.4;303.1478_55.8 6 8 1021 1021_CNP0260210 0.7267122429881835 0.4246466789850698 InChI=1S/C26H34O8/c1-13-10-16-11-19(34-15(3)27)24(31-7)25(32-8)20(16)21-17(22(29-5)14(13)2)12-18(28-4)23(30-6)26(21)33-9/h11-14,22H,10H2,1-9H3 1156.0;2020.0;1584.0;1572.0;1324.0 2 197.0775:c1([c]c(c(c([c]1)O[C])O[C])[O])[C]O[C];197.1142:[C]([C])[C](c([c][c]O[C])[c][c]O[C])O[C];301.1416:[C]1([C])[C]c2[c]c(c(c(c2-[c][c][C][C]1[C])O[C])O[C])OC([C])=O;302.1451:[C]1[C]c([c])[c]-c2c([c]c(c(c2O[C])O[C])O[C])[C]([C]1[C])O[C];303.1478:[C]1([C])[C][c][c]-c2c([c]c(c(c2O[C])O[C])O[C])[C]([C]1[C])O[C] 474.225368048 CNP0284678 C26H34O8 197.0775:[C10H11O4+H]+H+;197.1142:[C11H15O3+H]+H+;301.1416:[C18H20O4]+H+;302.1451:[C18H22O4]+;303.1478:[C18H24O4-H]+ UHFFFAOYSA WLQSCGBIFSJSML 113.2574146716412 197.0775_349.7;197.1142_52.4;301.1416_999.0;302.1451_291.4;303.1478_55.8 5 8 1021 1021_CNP0284678 0.7342860515266523 0.4212792747857295 InChI=1S/C26H34O8/c1-13-10-16-11-18(28-4)23(30-6)25(32-8)20(16)21-17(22(14(13)2)34-15(3)27)12-19(29-5)24(31-7)26(21)33-9/h11-14,22H,10H2,1-9H3 1156.0;1920.0;1584.0;1584.0;1584.0 2 197.0775:c1([c]c(c(c([c]1)O[C])O[C])O[C])[C][O];197.1142:[C]([C])[C]([C])[C]([c][c][c]O[C])OC([C])=O;301.1416:[C]1([C])[C][c][c]-c2c([c][c]c(c2O[C])O[C])[C]([C]1[C])OC([C])=O;302.1451:[C]1([C])[C]c([c])[c]-c2c([c]c(c(c2O[C])O[C])O[C])[C]([C]1[C])[O];303.1478:[C]1([C])[C]c([c])[c]-c2c([c]c(c(c2O[C])O[C])O[C])[C]([C]1[C])[O] 474.225368048 CNP0204182 C26H34O8 197.0775:[C10H11O4+H]+H+;197.1142:[C11H16O3]+H+;301.1416:[C18H20O4]+H+;302.1451:[C18H22O4]+;303.1478:[C18H22O4]+H+ UHFFFAOYSA ISLQVAYBODUVGJ 112.3592950991928 197.0775_349.7;197.1142_52.4;301.1416_999.0;302.1451_291.4;303.1478_55.8 5 8 1021 1021_CNP0204182 0.7306499142523428 0.4159055868496296 InChI=1S/C27H30N4O4/c1-33-23-10-5-8-19(26(23)34-2)24-25-20(18-7-3-4-9-21(18)29-25)17-22(30-24)27(32)28-11-6-12-31-13-15-35-16-14-31/h3-5,7-10,17,29H,6,11-16H2,1-2H3,(H,28,32) 853.0;1225.0;1773.0;1889.0;1529.0 2 197.0775:[c]1[c][c]c2c3[c]c([C]=O)n[c]c3nc2[c]1;197.1142:[C]([C][C]N1[C][C]O[C][C]1)[N]C([c][n])=O;301.1416:[c]1[c][c]c(c(c1-c2c([c][c]c(C([N][C][C])=O)n2)[n])O[C])O[C];302.1451:[c]1[c][c]c(c(c1-[c]n[c]C([N][C][C][C][N][C][C])=O)O[C])O[C];303.1478:[c]1[c][c]c2c3[c]c(C([N][C][C][C])=O)nc(-[c][c][c][c])c3nc2[c]1 474.22670544 CNP0114721 C27H30N4O4 197.0775:[C12H6N2O+2H]+H+;197.1142:[C9H15N3O2]+;301.1416:[C16H16N3O3+2H]+H+;302.1451:[C16H20N3O3]+;303.1478:[C19H16N3O]+H+ UHFFFAOYSA QLHKCUPUSNNEPE 110.92608006887752 197.0775_349.7;197.1142_52.4;301.1416_999.0;302.1451_291.4;303.1478_55.8 5 8 1021 1021_CNP0114721 0.7198751339386916 0.4159055868496296 InChI=1S/C27H30N4O4/c1-33-23-9-8-18(16-24(23)34-2)25-26-20(19-6-3-4-7-21(19)29-26)17-22(30-25)27(32)28-10-5-11-31-12-14-35-15-13-31/h3-4,6-9,16-17,29H,5,10-15H2,1-2H3,(H,28,32) 853.0;1225.0;1773.0;1889.0;1529.0 2 197.0775:[c]1[c][c]c2c3[c]c([C]=O)n[c]c3nc2[c]1;197.1142:[C]([C][C]N1[C][C]O[C][C]1)[N]C([c][n])=O;301.1416:[c]1[c]c([c]c(c1O[C])O[C])-c2c([c][c]c(C([N][C][C])=O)n2)[n];302.1451:[c]1[c]c([c]c(c1O[C])O[C])-[c]n[c]C([N][C][C][C][N][C][C])=O;303.1478:[c]1[c][c]c2c3[c]c(C([N][C][C][C])=O)nc(-c([c][c])[c])c3nc2[c]1 474.22670544 CNP0332722 C27H30N4O4 197.0775:[C12H6N2O+2H]+H+;197.1142:[C9H15N3O2]+;301.1416:[C16H16N3O3+2H]+H+;302.1451:[C16H20N3O3]+;303.1478:[C19H16N3O]+H+ UHFFFAOYSA QPEGLQNCUNZLHA 110.92608006887752 197.0775_349.7;197.1142_52.4;301.1416_999.0;302.1451_291.4;303.1478_55.8 5 8 1021 1021_CNP0332722 0.7212969328109522 0.4135588637235571 InChI=1S/C26H34O8/c1-17(27)33-15-21(11-19-7-9-23(29-3)25(13-19)31-5)22(16-34-18(2)28)12-20-8-10-24(30-4)26(14-20)32-6/h7-10,13-14,21-22H,11-12,15-16H2,1-6H3 1672.0;908.0;1672.0;1572.0;1572.0 2 197.0775:C([C])(=O)O[C][C]([C][c])[C][C]OC([C])=O;197.1142:[c]1[c]c([C][C][C][O])[c]c(c1O[C])O[C];301.1416:[c]1[c]c([C][C]([C]OC([C])=O)[C][C]c([c])[c])[c]c(c1O[C])O[C];302.1451:[c]1[c]c([C][C]([C]OC([C])=O)[C][C]c([c])[c])[c]c(c1O[C])O[C];303.1478:[c]1[c]c([C][C]([C]OC([C])=O)[C][C]c([c])[c])[c]c(c1O[C])O[C] 474.225368048 CNP0240055 C26H34O8 197.0775:[C10H14O4-H]+;197.1142:[C11H14O3+2H]+H+;301.1416:[C18H22O4-H]+;302.1451:[C18H22O4]+;303.1478:[C18H22O4]+H+ UHFFFAOYSA NHXZFSUHPPWVEE 110.30018610252328 197.0775_349.7;197.1142_52.4;301.1416_999.0;302.1451_291.4;303.1478_55.8 5 8 1021 1021_CNP0240055 0.7124062936601799 0.4125415040688581 InChI=1S/C26H34O8/c1-15(27)31-20-14-18-21(32-16(2)28)26(34-23(18,3)4)24(5,30)13-12-19(25(20,26)6)33-22(29)17-10-8-7-9-11-17/h7-11,18-21,30H,12-14H2,1-6H3 1492.0;1504.0;1404.0;1404.0 2 197.0775:C([C])(=O)O[C]([C][C][C]OC([C])=O)[C][C];301.1416:[c]1[c][c][c]c([c]1)C(=O)O[C][C]([C])[C]([C][C][C]([C])[C])OC([C])=O;302.1451:[c]1[c][c][c]c([c]1)C(=O)O[C][C]([C])[C]([C][C][C]([C])[C])OC([C])=O;303.1478:[c]1[c][c][c]c([c]1)C(=O)O[C][C]([C])[C]([C][C][C]([C])[C])OC([C])=O 474.225368048 CNP0192710 C26H34O8 197.0775:[C10H14O4-H]+;301.1416:[C18H22O4-H]+;302.1451:[C18H22O4]+;303.1478:[C18H22O4]+H+ UHFFFAOYSA IBWJCAFIVDQSSU 110.02884635118498 197.0775_349.7;301.1416_999.0;302.1451_291.4;303.1478_55.8 4 8 1021 1021_CNP0192710 0.7242180319025979 0.4122233525824152 InChI=1S/C27H30N4O4/c1-33-18-8-9-24(34-2)21(16-18)26-25-20(19-6-3-4-7-22(19)29-25)17-23(30-26)27(32)28-10-5-11-31-12-14-35-15-13-31/h3-4,6-9,16-17,29H,5,10-15H2,1-2H3,(H,28,32) 853.0;1225.0;1773.0;1889.0;1889.0 2 197.0775:[c]1[c][c]c2c3[c]c([C]=O)n[c]c3nc2[c]1;197.1142:[C]([C][C]N1[C][C]O[C][C]1)[N]C([c][n])=O;301.1416:[c]1[c]c([c]c(c1O[C])-c2c([c][c]c(C([N][C][C])=O)n2)[n])O[C];302.1451:[c]1[c]c([c]c(c1O[C])-[c]n[c]C([N][C][C][C][N][C][C])=O)O[C];303.1478:[c]1[c]c([c]c(c1O[C])-[c]n[c]C([N][C][C][C][N][C][C])=O)O[C] 474.22670544 CNP0384140 C27H30N4O4 197.0775:[C12H6N2O+2H]+H+;197.1142:[C9H15N3O2]+;301.1416:[C16H16N3O3+2H]+H+;302.1451:[C16H20N3O3]+;303.1478:[C16H20N3O3]+H+ UHFFFAOYSA FWPOSECRGQPCGI 109.94399224396676 197.0775_349.7;197.1142_52.4;301.1416_999.0;302.1451_291.4;303.1478_55.8 5 8 1021 1021_CNP0384140 0.7193812484837828 0.4036860810535913 InChI=1S/C26H34O8/c1-14(27)34-16-6-9-23(2)20-18(7-10-25(23,31)12-16)26(32)11-8-17(15-4-5-19(28)33-13-15)24(26,3)22(30)21(20)29/h4-5,13,16-18,20,22,30-32H,6-12H2,1-3H3 1392.0;796.0;1856.0;1756.0;1656.0 2 197.0775:[C]1[C][C]([c][c]oc=O)C([C])([C][O])[C]1[O];197.1142:[C]1[C][C]([C]C([C][C])([C]1[C])[O])OC([C])=O;301.1416:[c][c][c][C]1[C][C]C2([C]3[C][C][C]([C]([C])[C]3C([C](C12[C])[O])=O)[O])[O];302.1451:[c][c][c][C]1[C][C]C2([C]3[C][C][C]([C]([C])[C]3C([C](C12[C])[O])=O)[O])[O];303.1478:[c][c][c][C]1[C][C]C2([C]3[C][C][C]([C]([C])[C]3C([C](C12[C])[O])=O)[O])[O] 474.2253680479999 CNP0188793 C26H34O8 197.0775:[C10H12O4]+H+;197.1142:[C11H18O3-H]+;301.1416:[C18H23O4-2H]+;302.1451:[C18H23O4-H]+;303.1478:[C18H23O4]+ UHFFFAOYSA HAHDMPYVICRDBK 107.6670185866774 197.0775_349.7;197.1142_52.4;301.1416_999.0;302.1451_291.4;303.1478_55.8 5 8 1021 1021_CNP0188793 0.7220447960794304 0.4019410612114645 InChI=1S/C26H34O8/c1-14(27)34-16-6-9-23(2)20-18(7-10-25(23,31)12-16)26(32)11-8-17(15-4-5-19(28)33-13-15)24(26,3)22(30)21(20)29/h4-5,13,16-18,20-21,29,31-32H,6-12H2,1-3H3 1492.0;796.0;1856.0;1756.0;1656.0 2 197.0775:[C]([C][C]OC([C])=O)[C]([C])[C][C]([C]=O)[O];197.1142:[C]1[C][C]([C]C([C][C])([C]1[C])[O])OC([C])=O;301.1416:[c][c][c][C]1[C][C]C2([C]3[C][C][C]([C]([C])[C]3[C](C(C12[C])=O)[O])[O])[O];302.1451:[c][c][c][C]1[C][C]C2([C]3[C][C][C]([C]([C])[C]3[C](C(C12[C])=O)[O])[O])[O];303.1478:[c][c][c][C]1[C][C]C2([C]3[C][C][C]([C]([C])[C]3[C](C(C12[C])=O)[O])[O])[O] 474.2253680479999 CNP0143212 C26H34O8 197.0775:[C10H14O4-H]+;197.1142:[C11H18O3-H]+;301.1416:[C18H23O4-2H]+;302.1451:[C18H23O4-H]+;303.1478:[C18H23O4]+ UHFFFAOYSA RQOVAFJGOFWORN 107.20160475995834 197.0775_349.7;197.1142_52.4;301.1416_999.0;302.1451_291.4;303.1478_55.8 5 8 1021 1021_CNP0143212 0.7230261039616628 0.3891178996799169 InChI=1S/C27H30N4O4/c1-14(2)6-7-15-19-16(10-17-20(15)35-13-28-17)26(22(33)29-19)12-27-18(24(26,3)4)11-25(21(32)30-27)8-5-9-31(25)23(27)34/h6,10,13,18H,5,7-9,11-12H2,1-4H3,(H,29,33)(H,30,32) 2052.0;1044.0;1772.0;1877.0;1977.0 2 197.0775:[C]([C]=C([C])[C])c1c2c([c][c][c]1)[C]C(=N2)[O];199.0564:c1([C])c2c([c]c3c1o[c]n3)[C]([C])C(=N2)[O];301.1416:[C]1[C][C]N2C(C34[C]C5([c][c]N=C5[O])[C]([C])[C]4[C]C12C(=N3)[O])=O;302.1451:[C]([C])N1C(C23[C]C([c])(C(=[N])[O])C([C])([C])[C]3[C]C1([C])C(=N2)[O])=O;303.1478:[C]([C])N1C(C23[C]C([c])(C(=[N])[O])C([C])([C])[C]3[C]C1([C])C(=N2)[O])=O 474.22670544 CNP0433653 C27H30N4O4 197.0775:[C13H11NO]+;199.0564:[C11H7N2O2]+;301.1416:[C16H16N3O3+2H]+H+;302.1451:[C16H19N3O3]+H+;303.1478:[C16H19N3O3+H]+H+ UHFFFAOYSA RMMNVCWDKVYHPR 103.78154240023127 197.0775_349.7;199.0564_46.6;301.1416_999.0;302.1451_291.4;303.1478_55.8 5 8 1021 1021_CNP0433653 0.6961788718583531 0.3889410126764058 InChI=1S/C26H34O8/c1-22(2)15-10-17(28)25(5)14(24(15,4)16(27)11-18(29)33-22)6-8-23(3)19(13-7-9-31-12-13)32-21(30)20-26(23,25)34-20/h7,9,12,14-17,19-20,27-28H,6,8,10-11H2,1-5H3 1244.0;1156.0;2020.0;1920.0;1920.0 2 197.0775:[C]1([C][C][O])[C]([C])OC([C][C]([C]1[C])[O])=O;197.1142:[C]1([C][C][O])C([C])([C])OC([C][C][C]1[C])=O;301.1416:[C]1[C][C]2[C]([C])[C][C][C](C2([C])C34[C](C(=O)O[C]([c][c])C13[C])O4)[O];302.1451:[C]1[C][C]2[C]([C])[C][C][C](C2([C])C34[C](C(=O)O[C]([c][c])C13[C])O4)[O];303.1478:[C]1[C][C]2[C]([C])[C][C][C](C2([C])C34[C](C(=O)O[C]([c][c])C13[C])O4)[O] 474.2253680479999 CNP0188637 C26H34O8 197.0775:[C10H15O4-2H]+;197.1142:[C11H15O3+H]+H+;301.1416:[C18H22O4-H]+;302.1451:[C18H22O4]+;303.1478:[C18H22O4]+H+ UHFFFAOYSA PVTKYBGIYDEZSX 103.73436490963002 197.0775_349.7;197.1142_52.4;301.1416_999.0;302.1451_291.4;303.1478_55.8 5 8 1021 1021_CNP0188637 0.7132236748720359 0.3827164484520343 InChI=1S/C26H34O8/c1-14(28)33-21-20(15-3-4-19(30)32-12-15)23(2)8-6-17-18(26(23)22(21)34-26)7-10-25(31)11-16(29)5-9-24(17,25)13-27/h3-4,12,16-18,20-22,27,29,31H,5-11,13H2,1-2H3 796.0;1416.0;1516.0;1616.0 2 197.1142:[C]1[C][C]([C]C2([C][C][C][C]C12[C][O])[O])[O];301.1416:[c]([c]c([c])[C]1[C]([C]2C3([C]([C])[C][C][C]C13[C])O2)OC([C])=O)c=O;302.1451:[c]([c]c([c])[C]1[C]([C]2C3([C]([C])[C][C][C]C13[C])O2)OC([C])=O)c=O;303.1478:[c]([c]c([c])[C]1[C]([C]2C3([C]([C])[C][C][C]C13[C])O2)OC([C])=O)c=O 474.225368048 CNP0322724 C26H34O8 197.1142:[C11H18O3-H]+;301.1416:[C18H20O4]+H+;302.1451:[C18H20O4+H]+H+;303.1478:[C18H20O4+2H]+H+ UHFFFAOYSA IACMLXAMZDDQTO 102.07421286700756 197.1142_52.4;301.1416_999.0;302.1451_291.4;303.1478_55.8 4 8 1021 1021_CNP0322724 0.7305015782204649 0.3817237302313839 InChI=1S/C26H34O8/c1-4-16(2)11-17(3)33-25-24-21(19(13-27)14-32-25)12-22(26(24,31)15-28)34-23(30)10-7-18-5-8-20(29)9-6-18/h5-10,14,16,21-22,24-25,27-29,31H,3-4,11-13,15H2,1-2H3 820.0;796.0;1256.0;896.0 2 197.0775:C1([C][O])=[C]O[C][C]2[C]1[C][C]C2([C][O])[O];197.1142:[C]([C])[C]([C])[C]C(=[C])O[C]O[C]=[C][C][O];199.0564:C1([C][O])=[C]O[C]([C]([C]1[C])[C]([C][O])[O])[O];301.1416:C(=[C])([C])O[C]1[C]2[C]([C][C](C2([C][O])[O])O[C]=O)C([C][O])=[C]O1 474.2253680479999 CNP0144070 C26H34O8 197.0775:[C10H14O4-H]+;197.1142:[C11H18O3-H]+;199.0564:[C9H13O5-2H]+;301.1416:[C14H18O7+2H]+H+ UHFFFAOYSA DDSHTOMOYNUVQR 101.80944522667886 197.0775_349.7;197.1142_52.4;199.0564_46.6;301.1416_999.0 4 8 1021 1021_CNP0144070 0.7147203897151729 0.3776473689461376 InChI=1S/C26H34O8/c1-15-11-20(29)22(32-17(3)28)25(14-31-16(2)27)21(33-23(30)18-9-7-6-8-10-18)12-19-13-26(15,25)34-24(19,4)5/h6-10,15,19-22,29H,11-14H2,1-5H3 1392.0;1504.0;1404.0;1404.0 2 197.1142:C([C])(=O)O[C][C][C]1[C][C]([C])C([C])([C])O1;301.1416:[c]1[c][c][c]c([c]1)C(=O)O[C]([C][C]([C])[C]([C])[C])[C][C]OC([C])=O;302.1451:[c]1[c][c][c]c([c]1)C(=O)O[C]([C][C]([C])[C]([C])[C])[C][C]OC([C])=O;303.1478:[c]1[c][c][c]c([c]1)C(=O)O[C]([C][C]([C])[C]([C])[C])[C][C]OC([C])=O 474.225368048 CNP0220523 C26H34O8 197.1142:[C11H16O3]+H+;301.1416:[C18H22O4-H]+;302.1451:[C18H22O4]+;303.1478:[C18H22O4]+H+ UHFFFAOYSA CEMBNJZUXWTPEZ 100.72223987860454 197.1142_52.4;301.1416_999.0;302.1451_291.4;303.1478_55.8 4 8 1021 1021_CNP0220523 0.7034348176198847 0.376255713699417 InChI=1S/C26H34O8/c1-14-12-19(29)21(32-16(3)28)25(6)22(33-23(30)17-10-8-7-9-11-17)20(31-15(2)27)18-13-26(14,25)34-24(18,4)5/h7-11,14,18-22,29H,12-13H2,1-6H3 1656.0;1504.0;1404.0;1404.0 2 197.1142:[C]([C])[C]1[C][C]([C]OC([C])=O)C([C])([C])O1;301.1416:[c]1[c][c][c]c([c]1)C(=O)O[C]([C]([C]([C])[C]([C])[C])OC([C])=O)[C][C];302.1451:[c]1[c][c][c]c([c]1)C(=O)O[C]([C]([C]([C])[C]([C])[C])OC([C])=O)[C][C];303.1478:[c]1[c][c][c]c([c]1)C(=O)O[C]([C]([C]([C])[C]([C])[C])OC([C])=O)[C][C] 474.225368048 CNP0249509 C26H34O8 197.1142:[C11H17O3]+;301.1416:[C18H22O4-H]+;302.1451:[C18H22O4]+;303.1478:[C18H22O4]+H+ UHFFFAOYSA GNIXJNFHLYMGRE 100.35107183901336 197.1142_52.4;301.1416_999.0;302.1451_291.4;303.1478_55.8 4 8 1021 1021_CNP0249509 0.7032908894459315 0.3754638194203488 InChI=1S/C26H34O8/c1-13(2)19-9-17(12-27)20-22(21(19)32-15(4)29)34-24(33-16(5)30)23-25(6,7)10-18(31-14(3)28)11-26(20,23)8/h9,12-13,18,23-24H,10-11H2,1-8H3 1504.0;1504.0;2120.0;2020.0;1920.0 2 197.0775:C([C])(=O)O[C][C][C]([C])[C][C]OC([C])=O;197.1142:C([C])(=O)O[C]([C](C([C])([C])[C])[C]([C])[C])[O];301.1416:[C]([C])([C])[c][c]c([C]=O)c1[c]O[C]([C]([C]([C])[C])[C]1[C])OC([C])=O;302.1451:[C]([C])([C])[c][c]c([C]=O)c1[c]O[C]([C]([C]([C])[C])[C]1[C])OC([C])=O;303.1478:[C]([C])([C])[c][c]c([C]=O)c1[c]O[C]([C]([C]([C])[C])[C]1[C])OC([C])=O 474.225368048 CNP0257417 C26H34O8 197.0775:[C10H14O4-H]+;197.1142:[C11H18O3-H]+;301.1416:[C18H23O4-2H]+;302.1451:[C18H23O4-H]+;303.1478:[C18H23O4]+ UHFFFAOYSA CQDZQTONPJXABO 100.13986590434106 197.0775_349.7;197.1142_52.4;301.1416_999.0;302.1451_291.4;303.1478_55.8 5 8 1021 1021_CNP0257417 0.7275189312584313 0.3607143309099663 InChI=1S/C26H34O8/c1-22-9-14(27)20-24(3,26(22)19(34-26)6-13(22)12-4-5-32-10-12)17(29)7-15-23(2)16(28)8-18(30)25(15,20)11-33-21(23)31/h4-5,10,13,15-21,28-31H,6-9,11H2,1-3H3 1392.0;1492.0;1756.0 2 301.1416:[c]1[c]c([c]o1)[C]2[C][C]3C4(C2([C])[C]C([C](C4([C])[C]([C])[O])[C])=O)O3;302.1451:[c]1[c]c([c]o1)[C]2[C][C]3C4(C2([C])[C]C([C](C4([C])[C]([C])[O])[C])=O)O3;303.1478:c([c])([c]o[c])[C]1[C][C]2C3(C1([C])[C]C([C]C3([C])[C]([C][C])[O])=O)O2 474.2253680479999 CNP0232982 C26H34O8 301.1416:[C18H20O4]+H+;302.1451:[C18H20O4+H]+H+;303.1478:[C18H21O4+H]+H+ UHFFFAOYSA HSCJAFPISVISEW 96.20603333462084 301.1416_999.0;302.1451_291.4;303.1478_55.8 3 8 1021 1021_CNP0232982 0.6987342536128663 0.3588304013400788 InChI=1S/C27H30N4O4/c1-27(2,3)18-9-11-19(12-10-18)29-26(32)35-22-16-34-23-21(15-33-24(22)23)31-25-28-14-13-20(30-25)17-7-5-4-6-8-17/h4-14,21-24H,15-16H2,1-3H3,(H,29,32)(H,28,30,31) 1529.0;1225.0;405.0 2 197.0775:[c]([c])[N]C(=O)O[C]1[C]O[C]2[C][C]O[C]12;301.1416:[c]1[c]c([c][c]c1[N]C(=O)O[C]2[C]O[C]([C]([C])[N])[C]2)C([C])([C])[C];303.1478:[c]1[c]c([c][c]c1[N]C(=O)O[C]2[C]O[C]3[C][C]O[C]23)C([C])([C])[C] 474.2267054400001 CNP0161476 C27H30N4O4 197.0775:[C9H10NO4]+H+;301.1416:[C17H23N2O3-2H]+;303.1478:[C17H22NO4-H]+ UHFFFAOYSA SGFDXISAAICSIR 95.70357092747597 197.0775_349.7;301.1416_999.0;303.1478_55.8 3 8 1021 1021_CNP0161476 0.6997471365423803 0.3565940437187452 InChI=1S/C24H31FN4O5/c1-33-19-4-2-3-17(13-19)27-24(32)26-14-20-22(23(31)21(15-30)34-20)29-11-9-28(10-12-29)18-7-5-16(25)6-8-18/h2-8,13,20-23,30-31H,9-12,14-15H2,1H3,(H2,26,27,32) 1506.0;2032.0;1297.0;1173.0 2 197.1142:[c]1[c]c([c][c]c1[N][C][C][N][C][C][O])F;301.1416:[c]1[c]c([c][c]c1N2[C][C]N([C][C]2)[C][C][C]N=C([N][c][c])[O])F;302.1451:[c]1[c][c][c][c]c1N2[C][C]N([C][C]2)[C]3[C]([C][N])O[C]([C][O])[C]3[O];303.1478:[c]1[c]c([c][c]c1N2[C][C]N([C][C]2)[C]3[C]([C][N])O[C]([C])[C]3[O])F 474.2278483120001 CNP0271706 C24H31FN4O5 197.1142:[C10H11FN2O+2H]+H+;301.1416:[C16H19FN4O-H]+;302.1451:[C16H22N3O3-2H]+;303.1478:[C16H20FN3O2-2H]+ UHFFFAOYSA CFDLXFDVVBWMHJ 95.10711251861986 197.1142_52.4;301.1416_999.0;302.1451_291.4;303.1478_55.8 4 8 1021 1021_CNP0271706 0.6885053767803382 0.3545167684248439 InChI=1S/C26H34O8/c1-14-12-13-18(31-15(2)27)25(6)22(33-23(30)17-10-8-7-9-11-17)20(32-16(3)28)19-21(29)26(14,25)34-24(19,4)5/h7-11,14,18-22,29H,12-13H2,1-6H3 1492.0;1668.0;1668.0;1768.0 2 197.1142:[C]([C][C]([C])[C]O[C]([C])[C])[C]OC([C])=O;301.1416:[c]([c])[c]c([c][c])C(=O)O[C]C1([C])[C]([C][C][C]([C])[C]1)OC([C])=O;302.1451:[c]([c])[c]c([c][c])C(=O)O[C]C1([C])[C]([C][C][C]([C])[C]1)OC([C])=O;303.1478:[c]([c])[c]c([c][c])C(=O)O[C]C1([C])[C]([C][C][C]([C])[C]1)OC([C])=O 474.225368048 CNP0244325 C26H34O8 197.1142:[C11H18O3-H]+;301.1416:[C18H21O4]+;302.1451:[C18H21O4]+H+;303.1478:[C18H21O4+H]+H+ UHFFFAOYSA ABMRCUKAZOLQBK 94.55308291944615 197.1142_52.4;301.1416_999.0;302.1451_291.4;303.1478_55.8 4 8 1021 1021_CNP0244325 0.6934259831401501 0.3081004015192884 InChI=1S/C27H30N4O4/c1-34-23-15-21-11-14-31(26(20-8-4-3-5-9-20)22(21)16-24(23)35-2)27(33)29-13-10-25(32)30-18-19-7-6-12-28-17-19/h3-9,12,15-17,26H,10-11,13-14,18H2,1-2H3,(H,29,33)(H,30,32) 1729.0;1977.0;1572.0;1837.0 2 197.0775:[c]1[c][c][c]c([c]1)[C]2[c][c][C][C]N2C(=[N])[O];197.1142:[C]([C]C(=N[C][c][c])[O])N=C([N][C][C])[O];301.1416:[c]([c])[c][C]1c2[c]c(c([c]c2[C][C]N1C(=N[C][C])[O])O[C])O[C];303.1478:[C]([C][C][O])N=C(N1[C][C]c2[c]c(c([c]c2[C]1[c])O[C])O[C])[O] 474.22670543999993 CNP0387652 C27H30N4O4 197.0775:[C12H11N2O-2H]+;197.1142:[C9H13N3O2+H]+H+;301.1416:[C17H20N2O3]+H+;303.1478:[C16H19N2O4]+ UHFFFAOYSA HCWRTAPBPMBNEW 82.17338475075198 197.0775_349.7;197.1142_52.4;301.1416_999.0;303.1478_55.8 4 8 1021 1021_CNP0387652 0.6588296397873156 0.3081004015192884 InChI=1S/C27H30N4O4/c1-18(26(32)29-17-19-8-7-12-28-16-19)30-27(33)31-13-11-21-14-23(34-2)24(35-3)15-22(21)25(31)20-9-5-4-6-10-20/h4-10,12,14-16,18,25H,11,13,17H2,1-3H3,(H,29,32)(H,30,33) 1729.0;1977.0;1572.0;1837.0 2 197.0775:[c]1[c][c][c]c([c]1)[C]2[c][c][C][C]N2C(=[N])[O];197.1142:[C]([C])[N]C(=N[C]([C])C(=N[C][c][c])[O])[O];301.1416:[c]([c])[c][C]1c2[c]c(c([c]c2[C][C]N1C(=N[C][C])[O])O[C])O[C];303.1478:[C]1[C]c2[c]c(c([c]c2[C]([c])N1C(=N[C]([C])[C][O])[O])O[C])O[C] 474.22670543999993 CNP0393043 C27H30N4O4 197.0775:[C12H11N2O-2H]+;197.1142:[C9H13N3O2+H]+H+;301.1416:[C17H20N2O3]+H+;303.1478:[C16H19N2O4]+ UHFFFAOYSA HPMFWODTIZDNBN 82.17338475075198 197.0775_349.7;197.1142_52.4;301.1416_999.0;303.1478_55.8 4 8 1021 1021_CNP0393043 0.6571071076118477 0.3081004015192884 InChI=1S/C27H30N4O4/c1-18(26(32)29-17-19-9-12-28-13-10-19)30-27(33)31-14-11-21-15-23(34-2)24(35-3)16-22(21)25(31)20-7-5-4-6-8-20/h4-10,12-13,15-16,18,25H,11,14,17H2,1-3H3,(H,29,32)(H,30,33) 1729.0;1977.0;1572.0;1837.0 2 197.0775:[c]1[c][c][c]c([c]1)[C]2[c][c][C][C]N2C(=[N])[O];197.1142:[C]([C])[N]C(=N[C]([C])C(=N[C][c][c])[O])[O];301.1416:[c]([c])[c][C]1c2[c]c(c([c]c2[C][C]N1C(=N[C][C])[O])O[C])O[C];303.1478:[C]1[C]c2[c]c(c([c]c2[C]([c])N1C(=N[C]([C])[C][O])[O])O[C])O[C] 474.22670543999993 CNP0407844 C27H30N4O4 197.0775:[C12H11N2O-2H]+;197.1142:[C9H13N3O2+H]+H+;301.1416:[C17H20N2O3]+H+;303.1478:[C16H19N2O4]+ UHFFFAOYSA QYQMGCYYPAGRNL 82.17338475075198 197.0775_349.7;197.1142_52.4;301.1416_999.0;303.1478_55.8 4 8 1021 1021_CNP0407844 0.6563357395812277 0.3079006005489511 InChI=1S/C27H30N4O4/c1-18(26(32)29-17-21-11-7-8-13-28-21)30-27(33)31-14-12-20-15-23(34-2)24(35-3)16-22(20)25(31)19-9-5-4-6-10-19/h4-11,13,15-16,18,25H,12,14,17H2,1-3H3,(H,29,32)(H,30,33) 1729.0;2034.0;1572.0;1837.0 2 197.0775:[c]1[c][c][c]c([c]1)[C]2[c][c][C][C]N2C(=[N])[O];197.1142:[c]([c])n[c][C]N=C([C]([C])N=C([N])[O])[O];301.1416:[c]([c])[c][C]1c2[c]c(c([c]c2[C][C]N1C(=N[C][C])[O])O[C])O[C];303.1478:[C]1[C]c2[c]c(c([c]c2[C]([c])N1C(=N[C]([C])[C][O])[O])O[C])O[C] 474.22670543999993 CNP0246837 C27H30N4O4 197.0775:[C12H11N2O-2H]+;197.1142:[C8H10N4O2+2H]+H+;301.1416:[C17H20N2O3]+H+;303.1478:[C16H19N2O4]+ UHFFFAOYSA YVKPVUPRWSRFTH 82.12009588151278 197.0775_349.7;197.1142_52.4;301.1416_999.0;303.1478_55.8 4 8 1021 1021_CNP0246837 0.6555953994150752 0.3079006005489511 InChI=1S/C27H30N4O4/c1-34-23-16-20-12-15-31(26(19-8-4-3-5-9-19)22(20)17-24(23)35-2)27(33)29-14-11-25(32)30-18-21-10-6-7-13-28-21/h3-10,13,16-17,26H,11-12,14-15,18H2,1-2H3,(H,29,33)(H,30,32) 1729.0;2034.0;1572.0;1837.0 2 197.0775:[c]1[c][c][c]c([c]1)[C]2[c][c][C][C]N2C(=[N])[O];197.1142:[c]([c])n[c][C]N=C([C][C]N=C([N])[O])[O];301.1416:[c]([c])[c][C]1c2[c]c(c([c]c2[C][C]N1C(=N[C][C])[O])O[C])O[C];303.1478:[C]([C][C][O])N=C(N1[C][C]c2[c]c(c([c]c2[C]1[c])O[C])O[C])[O] 474.22670543999993 CNP0408509 C27H30N4O4 197.0775:[C12H11N2O-2H]+;197.1142:[C8H10N4O2+2H]+H+;301.1416:[C17H20N2O3]+H+;303.1478:[C16H19N2O4]+ UHFFFAOYSA MXFRKWXWDUJSRX 82.12009588151278 197.0775_349.7;197.1142_52.4;301.1416_999.0;303.1478_55.8 4 8 1021 1021_CNP0408509 0.6572936443458761 0.2945692635121948 InChI=1S/C26H34O8/c1-3-26(32)9-7-18-16-11-19(28)17-10-13(4-5-14(17)15(16)6-8-25(18,26)2)33-24-23(31)22(30)21(29)20(12-27)34-24/h1,4-5,10,15-16,18-24,27-32H,6-9,11-12H2,2H3 1592.0;1572.0;2020.0;1268.0 2 197.0775:[c]1[c]c([c]c([c]1)[C][O])O[C]O[C][C][O];199.0564:[c][c]c([c])O[C]1[C]([C]([C]([C]O1)[O])[O])[O];301.1416:[c][c]c([c][c][C]([C][C])[O])O[C]1[C]([C]([C]([C]([C][O])O1)[O])[O])[O];303.1478:C(#[C])C1([C][C][C]2[C]3[C][C]c4[c]c([c][c]c4[C]3[C][C]C21[C])O[C])[O] 474.2253680479999 CNP0224200 C26H34O8 197.0775:[C10H10O4+2H]+H+;199.0564:[C9H10O5]+H+;301.1416:[C14H19O7+H]+H+;303.1478:[C21H21O2-2H]+ UHFFFAOYSA FSEBDSITKOLVFK 78.56449815375476 197.0775_349.7;199.0564_46.6;301.1416_999.0;303.1478_55.8 4 8 1021 1021_CNP0224200 0.7570716414198955 0.294419073592333 InChI=1S/C26H34O8/c1-3-26(32)9-7-17-15-5-4-13-10-19(18(28)11-16(13)14(15)6-8-25(17,26)2)33-24-23(31)22(30)21(29)20(12-27)34-24/h1,10-11,14-15,17,20-24,27-32H,4-9,12H2,2H3 1592.0;1604.0;2020.0;1268.0 2 197.0775:c1([C])[c]c(c([c][c]1)[O])O[C]O[C][C][O];199.0564:[c]1[c]c(c([c][c]1)[O])O[C]([C]([C][O])[O])[O];301.1416:[C][C][C][c][c]c(c([c])O[C]1[C]([C]([C]([C]([C][O])O1)[O])[O])[O])[O];303.1478:C(#[C])C1([C][C][C]2[C]3[C][C]c4[c]c([c][c]c4[C]3[C][C]C21[C])O[C])[O] 474.2253680479999 CNP0290918 C26H34O8 197.0775:[C10H10O4+2H]+H+;199.0564:[C9H8O5+2H]+H+;301.1416:[C14H19O7+H]+H+;303.1478:[C21H21O2-2H]+ UHFFFAOYSA GKEOXSLQQBYORC 78.52444103597875 197.0775_349.7;199.0564_46.6;301.1416_999.0;303.1478_55.8 4 8 1021 1021_CNP0290918 0.7666491518531452 0.2930441804072592 InChI=1S/C27H30N4O4/c1-34-24-15-21-10-13-31(18-22(21)16-25(24)35-2)27(33)30-23(14-19-6-4-3-5-7-19)26(32)29-17-20-8-11-28-12-9-20/h3-9,11-12,15-16,23H,10,13-14,17-18H2,1-2H3,(H,29,32)(H,30,33) 1729.0;1572.0;1837.0 2 197.0775:[c]1[c][c][c]c([c]1)[C][C]C(=N[C]c([c])[c])[O];301.1416:[c]([c])[c][C][C]N=C(N1[C][C]c2[c]c(c([c]c2[C]1)O[C])O[C])[O];303.1478:[C]1[C]c2[c]c(c([c]c2[C]N1C(=N[C]([C][c])[C][O])[O])O[C])O[C] 474.22670543999993 CNP0206075 C27H30N4O4 197.0775:[C13H13NO-2H]+;301.1416:[C17H20N2O3]+H+;303.1478:[C16H19N2O4]+ UHFFFAOYSA YMCBEGJYXANYNT 78.15774360185942 197.0775_349.7;301.1416_999.0;303.1478_55.8 3 8 1021 1021_CNP0206075 0.6475552615857212 0.2930441804072592 InChI=1S/C27H30N4O4/c1-34-24-14-21-10-12-31(18-22(21)15-25(24)35-2)27(33)30-23(13-19-7-4-3-5-8-19)26(32)29-17-20-9-6-11-28-16-20/h3-9,11,14-16,23H,10,12-13,17-18H2,1-2H3,(H,29,32)(H,30,33) 1729.0;1572.0;1837.0 2 197.0775:[c]1[c][c][c]c([c]1)[C][C]C(=N[C][c][c][c])[O];301.1416:[c]([c])[c][C][C]N=C(N1[C][C]c2[c]c(c([c]c2[C]1)O[C])O[C])[O];303.1478:[C]1[C]c2[c]c(c([c]c2[C]N1C(=N[C]([C][c])[C][O])[O])O[C])O[C] 474.22670543999993 CNP0357376 C27H30N4O4 197.0775:[C13H13NO-2H]+;301.1416:[C17H20N2O3]+H+;303.1478:[C16H19N2O4]+ UHFFFAOYSA VEGRVEQVGIJLAW 78.15774360185942 197.0775_349.7;301.1416_999.0;303.1478_55.8 3 8 1021 1021_CNP0357376 0.6483306839532751 0.2930308322924343 InChI=1S/C27H30N4O4/c1-34-24-15-20-11-13-31(18-21(20)16-25(24)35-2)27(33)30-23(14-19-8-4-3-5-9-19)26(32)29-17-22-10-6-7-12-28-22/h3-10,12,15-16,23H,11,13-14,17-18H2,1-2H3,(H,29,32)(H,30,33) 1730.0;1572.0;1837.0 2 197.0775:[c]1[c][c][c]c([c]1)[C][C]C(=N[C][c][c][c])[O];301.1416:[c]([c])[c][C][C]N=C(N1[C][C]c2[c]c(c([c]c2[C]1)O[C])O[C])[O];303.1478:[C]1[C]c2[c]c(c([c]c2[C]N1C(=N[C]([C][c])[C][O])[O])O[C])O[C] 474.22670543999993 CNP0380775 C27H30N4O4 197.0775:[C13H13NO-2H]+;301.1416:[C17H20N2O3]+H+;303.1478:[C16H19N2O4]+ UHFFFAOYSA QTQUGNODCGUHHI 78.15418352933177 197.0775_349.7;301.1416_999.0;303.1478_55.8 3 8 1021 1021_CNP0380775 0.6469963760137278 0.2849372632070477 InChI=1S/C27H30N4O4/c1-30-23(13-22(29-30)20-5-3-4-6-24(20)33-2)21-15-31-10-9-17(21)11-19(31)14-28-27(32)18-7-8-25-26(12-18)35-16-34-25/h3-8,12-13,17,19,21H,9-11,14-16H2,1-2H3,(H,28,32) 1158.0;1325.0 2 197.0775:[c]1[c][c]c(-c2[c]c([C][C])nn2)c([c]1)O[C];301.1416:[c]1[c]c([c]c2c1O[C]O2)C(=N[C][C]3[C][C]4[C][C]N3[C][C]4[c])[O] 474.22670543999993 CNP0209588 C27H30N4O4 197.0775:[C12H11N2O-2H]+;301.1416:[C17H19N2O3+H]+H+ UHFFFAOYSA PSJASIDZUUKUEF 75.99554964511522 197.0775_349.7;301.1416_999.0 2 8 1021 1021_CNP0209588 0.6510885322444201 0.2849372632070477 InChI=1S/C27H30N4O4/c1-30-24(13-23(29-30)17-3-6-21(33-2)7-4-17)22-15-31-10-9-18(22)11-20(31)14-28-27(32)19-5-8-25-26(12-19)35-16-34-25/h3-8,12-13,18,20,22H,9-11,14-16H2,1-2H3,(H,28,32) 1158.0;1325.0 2 197.0775:[c]1[c]c([c][c]c1O[C])-c2[c]c([C][C])nn2;301.1416:[c]1[c]c([c]c2c1O[C]O2)C(=N[C][C]3[C][C]4[C][C]N3[C][C]4[c])[O] 474.22670543999993 CNP0388591 C27H30N4O4 197.0775:[C12H11N2O-2H]+;301.1416:[C17H19N2O3+H]+H+ UHFFFAOYSA RAVSRCLZVPQWGZ 75.99554964511522 197.0775_349.7;301.1416_999.0 2 8 1021 1021_CNP0388591 0.6529719240356371 0.2355443516241167 InChI=1S/C26H34O8/c1-14(2)10-23(32-17(5)27)25(33-18(6)28)22-13-31-26(34-19(7)29)24-16(4)12-20(30)11-15(3)8-9-21(22)24/h10-11,13,21,23-26H,4,8-9,12H2,1-3,5-7H3 1068.0;1508.0;1320.0;1604.0;1504.0 2 197.0775:C([C])([C])=[C][C]([C]([C]=[C][O])OC([C])=O)[O];197.1142:[C]([C][C][C])[C]1[C]=[C]O[C]([C]1)OC([C])=O;199.0564:C([C])(=O)O[C]([C])[C]([C]=[C][O])OC([C])=O;302.1451:C([C])([C])=[C][C]([C](C(=[C])[C]([C])[C]C(=[C])[C])OC([C])=O)OC([C])=O;303.1478:C([C])([C])=[C][C]([C](C(=[C])[C]([C])[C]C(=[C])[C])OC([C])=O)OC([C])=O 474.225368048 CNP0429896 C26H34O8 197.0775:[C10H13O4]+;197.1142:[C11H14O3+2H]+H+;199.0564:[C9H10O5]+H+;302.1451:[C18H24O4-2H]+;303.1478:[C18H24O4-H]+ UHFFFAOYSA IIEKBQALFAQZCC 62.82197795403786 197.0775_349.7;197.1142_52.4;199.0564_46.6;302.1451_291.4;303.1478_55.8 5 8 1021 1021_CNP0429896 0.6385821944619758 0.2341670557512595 InChI=1S/C26H34O8/c1-13(2)10-21(31-16(5)27)25(32-17(6)28)20-12-30-26(33-18(7)29)23-15(4)11-22-24(34-22)14(3)8-9-19(20)23/h10,12,19,21-26H,3-4,8-9,11H2,1-2,5-7H3 1068.0;1803.0;1320.0;1604.0;1504.0 2 197.0775:C([C])([C])=[C][C]([C]([C]=[C][O])OC([C])=O)[O];197.1142:C([C])([C])=[C][C]([C]([C])OC([C])=O)O[C][C];199.0564:C([C])(=O)O[C]([C])[C]([C]=[C][O])OC([C])=O;302.1451:C([C])([C])=[C][C]([C](C(=[C])[C]([C])[C]C(=[C])[C])OC([C])=O)OC([C])=O;303.1478:C([C])([C])=[C][C]([C](C(=[C])[C]([C])[C]C(=[C])[C])OC([C])=O)OC([C])=O 474.225368048 CNP0432604 C26H34O8 197.0775:[C10H13O4]+;197.1142:[C11H15O3+H]+H+;199.0564:[C9H10O5]+H+;302.1451:[C18H24O4-2H]+;303.1478:[C18H24O4-H]+ UHFFFAOYSA PAVZMMOPQPRIPQ 62.45463969963177 197.0775_349.7;197.1142_52.4;199.0564_46.6;302.1451_291.4;303.1478_55.8 5 8 1021 1021_CNP0432604 0.631505887040493 0.2142432412683076 InChI=1S/C26H34O8/c1-17(28)34-22(9-6-18-7-10-23(30)25(13-18)32-2)16-21(29)14-19(5-4-12-27)20-8-11-24(31)26(15-20)33-3/h7-8,10-11,13,15,19,22,27,30-31H,4-6,9,12,14,16H2,1-3H3 1572.0;448.0;1784.0;1684.0 2 197.0775:[C]([C][c][c]c([c][O])O[C])[C]OC([C])=O;197.1142:[C]([C][C][O])[C]c1[c][c]c(c([c]1)O[C])[O];302.1451:[C]([C][C][O])[C]([C]C([C][C][C][C][c])=O)c1[c][c]c(c([c]1)O[C])[O];303.1478:[C]([C][C][O])[C]([C]C([C][C][C][C][c])=O)c1[c][c]c(c([c]1)O[C])[O] 474.225368048 CNP0093012 C26H34O8 197.0775:[C10H13O4]+;197.1142:[C11H15O3+H]+H+;302.1451:[C18H24O4-2H]+;303.1478:[C18H24O4-H]+ UHFFFAOYSA PQIMXECTPUFJMJ 57.14076388143452 197.0775_349.7;197.1142_52.4;302.1451_291.4;303.1478_55.8 4 8 1021 1021_CNP0093012 0.6243998427643803 0.1994177052616426 InChI=1S/C26H34O8/c1-10-15(4)26(30)34-23-17(6)22(31-18(7)27)24(32-19(8)28)21(25(23)33-20(9)29)16(5)13-11-12-14(2)3/h10,12,16H,11,13H2,1-9H3 1572.0;1684.0;1784.0;1684.0 2 197.0775:[C]([C])([C])[c]c([c]OC([C])=O)OC([C])=O;199.0564:c([C])(c([c]OC([C])=O)OC([C])=O)[c][O];302.1451:[C]([C][C][C]([C])c([c]OC([C])=O)c([c][c][C])OC([C])=O)=C([C])[C];303.1478:[C]([C][C][C]([C])c([c]OC([C])=O)c([c][c][C])OC([C])=O)=C([C])[C] 474.225368048 CNP0271509 C26H34O8 197.0775:[C10H12O4]+H+;199.0564:[C9H9O5+H]+H+;302.1451:[C18H24O4-2H]+;303.1478:[C18H24O4-H]+ UHFFFAOYSA HFWNMIDRDHWZTQ 53.18664870208269 197.0775_349.7;199.0564_46.6;302.1451_291.4;303.1478_55.8 4 8 1021 1021_CNP0271509 0.6038410872235721 0.1994177052616426 InChI=1S/C26H34O8/c1-10-15(4)26(30)34-25-21(16(5)13-11-12-14(2)3)24(33-20(9)29)22(31-18(7)27)17(6)23(25)32-19(8)28/h10,12,16H,11,13H2,1-9H3 1572.0;1684.0;1784.0;1684.0 2 197.0775:[C]([C])([C])[c]c([c]OC([C])=O)OC([C])=O;199.0564:c([C])(c([c]OC([C])=O)[O])[c]OC([C])=O;302.1451:[C]([C][C][C]([C])c([c]OC([C])=O)[c]c([c][C])OC([C])=O)=C([C])[C];303.1478:[C]([C][C][C]([C])c([c]OC([C])=O)[c]c([c][C])OC([C])=O)=C([C])[C] 474.225368048 CNP0292093 C26H34O8 197.0775:[C10H12O4]+H+;199.0564:[C9H9O5+H]+H+;302.1451:[C18H24O4-2H]+;303.1478:[C18H24O4-H]+ UHFFFAOYSA ZYYMPNZPQKLACB 53.18664870208269 197.0775_349.7;199.0564_46.6;302.1451_291.4;303.1478_55.8 4 8 1021 1021_CNP0292093 0.6036644659026832 0.1780634557162495 InChI=1S/C24H34N4O4S/c1-23-7-6-19(30)24(2,14-29)18(23)12-17-21(16(23)11-20(31)26-9-10-32-3)28-22(33-17)27-15-5-4-8-25-13-15/h4-5,8,13,16,18-19,29-30H,6-7,9-12,14H2,1-3H3,(H,26,31)(H,27,28) 1273.0;1144.0;1244.0 2 199.0564:[C]([C]N=C([C][C][c]c([C])s)[O])O[C];302.1451:[c]1[c][c]n[c]c1N=c2nc3[C][C]([C])[C]([C]c3s2)[C]([C])[C][O];303.1478:[c]1[c][c]n[c]c1N=c2nc3[C][C]([C])[C]([C]c3s2)[C]([C])[C][O] 474.230076568 CNP0316165 C24H34N4O4S 199.0564:[C9H13NO2S]+;302.1451:[C16H18N3OS+H]+H+;303.1478:[C16H18N3OS+2H]+H+ UHFFFAOYSA DPTCCZDGKYJWIY 47.49126188887433 199.0564_46.6;302.1451_291.4;303.1478_55.8 3 8 1021 1021_CNP0316165 0.5881091493892511 0.1539442669411193 InChI=1S/C26H34O8/c1-12(2)16-19(30)17-18(20(31)21(16)32-13(3)27)26(8)11-9-10-25(6,7)24(26)23(34-15(5)29)22(17)33-14(4)28/h12,22-24H,9-11H2,1-8H3 1592.0;1639.0;1539.0 2 199.0564:C([C])(=O)O[C](C(=[C])[C]=O)[C]OC([C])=O;302.1451:[C]1[C][C]C2([C])[C]=C([C]=O)[C]([C]([C]2C1([C])[C])OC([C])=O)O[C][C];303.1478:[C]1[C][C]C2([C])[C]=C([C]=O)[C]([C]([C]2C1([C])[C])OC([C])=O)O[C][C] 474.225368048 CNP0115560 C26H34O8 199.0564:[C9H8O5+2H]+H+;302.1451:[C18H24O4-2H]+;303.1478:[C18H24O4-H]+ UHFFFAOYSA KCSUIIYAATZNQV 41.05843879185311 199.0564_46.6;302.1451_291.4;303.1478_55.8 3 8 1021 1021_CNP0115560 0.605733564673877 0.1399855769100264 InChI=1S/C26H34O8/c1-13-11-15-22(3,26(20(31)33-6)18(29)24(5,32)17(28)23(13,26)4)9-7-14-21(2,12-27)16-8-10-25(14,15)19(30)34-16/h11,14-16,27,32H,7-10,12H2,1-6H3 1492.0;696.0;696.0;1492.0 2 197.0775:[C]([C])[C]([C])[C](C([C]([C])[O])=O)C(=O)O[C];197.1142:[C][C][C]1C([C])([C][O])[C]2[C][C][C]1C(=O)O2;199.0564:[C]1([C])C(C([C])(C([C]1C(=O)O[C])=O)[O])=O;303.1478:[C][C][C]1C([C])([C][O])[C]2[C][C]C1([C][C]=C([C])[C]([C])[C]=O)C(=O)O2 474.225368048 CNP0276493 C26H34O8 197.0775:[C10H14O4-H]+;197.1142:[C11H16O3]+H+;199.0564:[C9H10O5]+H+;303.1478:[C18H24O4-H]+ UHFFFAOYSA WVSSNUZLIYYGTF 37.33551989630705 197.0775_349.7;197.1142_52.4;199.0564_46.6;303.1478_55.8 4 8 1021 1021_CNP0276493 0.6201154219564831 0.1388869968871263 InChI=1S/C26H34O8/c1-5-7-9-11-16-13-18(32-3)15-20(33-4)21(16)26(31)34-24-19(27)14-17(12-10-8-6-2)22(23(24)28)25(29)30/h13-15,27-28H,5-12H2,1-4H3,(H,29,30) 908.0;908.0;908.0;2648.0 2 197.0775:[C]([C])[C]c1[c]c([c]c(c1C(=O)[O])[O])[O];197.1142:[C]([C])[C][C][C]c1[c]c(c(c([c]1)[O])[O])[O];199.0564:[C]([C])c1[c]c(c(c(c1C(=O)[O])[O])[O])[O];303.1478:[C]([C])[C][C][C][c][c]C(=O)Oc(c([c][c][C][C][C][C][C])[O])[c][O] 474.225368048 CNP0224202 C26H34O8 197.0775:[C10H10O4+2H]+H+;197.1142:[C11H14O3+2H]+H+;199.0564:[C9H8O5+2H]+H+;303.1478:[C18H25O4-2H]+ UHFFFAOYSA LWJWHWGMUBQMKG 37.04251787989906 197.0775_349.7;197.1142_52.4;199.0564_46.6;303.1478_55.8 4 8 1021 1021_CNP0224202 0.5711352043849951 0.1244360480413942 InChI=1S/C26H34O8/c1-5-6-8-13(2)20(29)18-19-15-12-31-26(25-16(27)9-7-10-23(25,3)34-25)21(32-26)14(15)11-17(28)24(19,4)33-22(18)30/h7-9,12,14,16-21,27-29H,5-6,10-11H2,1-4H3 1044.0;1144.0;1256.0 2 197.0775:C([C])(=[C])[C]([C]1[C]C([C])([C][O])OC1=O)[O];197.1142:[C]([C])[C]=C([C])[C]([C]1[C][C]([C])OC1=O)[O];303.1478:[C]([C])[C][C]=C([C])[C]([C][C]1C2=[C]O[C]3[C]([C]2[C][C]([C]1[C])[O])O3)[O] 474.225368048 CNP0296594 C26H34O8 197.0775:[C10H13O4]+;197.1142:[C11H15O3+H]+H+;303.1478:[C18H25O4-2H]+ UHFFFAOYSA AIDBYRCMBCUHKZ 33.18830875307506 197.0775_349.7;197.1142_52.4;303.1478_55.8 3 8 1021 1021_CNP0296594 0.5975310904651546 0.1218157107385594 InChI=1S/C26H34O8/c1-6-7-20(29)33-13-23(5)21-18-9-17(12-27)11-24(31)19(8-14(2)22(24)30)26(18,32)15(3)10-25(21,23)34-16(4)28/h6-9,15,18-19,21,27,31-32H,10-13H2,1-5H3 1144.0;1144.0;1256.0 2 197.0775:[C](=[C])C(=O)O[C]C1([C])[C][C]1OC([C])=O;197.1142:[C]1([C])[C]C2([C]([C][C]1[O])[C]2[C])OC([C])=O;303.1478:[C]([C])=[C]C(=O)O[C]C1([C])[C]2[C]([C]=C([C])[C][O])[C]([C]([C])[C][C]21)[O] 474.225368048 CNP0158517 C26H34O8 197.0775:[C10H11O4+H]+H+;197.1142:[C11H15O3+H]+H+;303.1478:[C18H25O4-2H]+ UHFFFAOYSA LYIGNRVZNSTLBR 32.48943921476612 197.0775_349.7;197.1142_52.4;303.1478_55.8 3 8 1021 1021_CNP0158517 0.6170061048696626 0.1059743669372685 InChI=1S/C26H34O8/c1-5-7-9-11-16-13-18(27)15-19(32-3)21(16)26(31)34-24-20(33-4)14-17(12-10-8-6-2)22(23(24)28)25(29)30/h13-15,27-28H,5-12H2,1-4H3,(H,29,30) 908.0;1224.0;908.0 2 197.0775:[C]([C])c1[c]c([c]c(c1C(=O)[O])O[C])[O];197.1142:[C]([C])[C][C][C]c([c][c]O[C])[c]C(=O)[O];199.0564:c1([C])[c]c(c(c(c1C(=O)[O])[O])[O])O[C] 474.225368048 CNP0157671 C26H34O8 197.0775:[C10H10O4+2H]+H+;197.1142:[C11H16O3]+H+;199.0564:[C9H8O5+2H]+H+ UHFFFAOYSA CGWXPEDTSFXWMQ 28.264398180306703 197.0775_349.7;197.1142_52.4;199.0564_46.6 3 8 1021 1021_CNP0157671 0.5549740293626853 0.1059743669372685 InChI=1S/C26H34O8/c1-5-7-9-11-16-13-18(32-3)15-19(27)21(16)26(31)34-24-20(33-4)14-17(12-10-8-6-2)22(23(24)28)25(29)30/h13-15,27-28H,5-12H2,1-4H3,(H,29,30) 908.0;1224.0;908.0 2 197.0775:[C]([C])c1[c]c([c]c(c1C(=O)[O])[O])O[C];197.1142:[C]([C])[C][C][C]c([c][c]O[C])[c]C(=O)[O];199.0564:c1([C])[c]c(c(c(c1C(=O)[O])[O])[O])O[C] 474.225368048 CNP0173958 C26H34O8 197.0775:[C10H10O4+2H]+H+;197.1142:[C11H16O3]+H+;199.0564:[C9H8O5+2H]+H+ UHFFFAOYSA ISVLXQOQLXQPGU 28.264398180306703 197.0775_349.7;197.1142_52.4;199.0564_46.6 3 8 1021 1021_CNP0173958 0.5550189314621844 0.102060641969349 InChI=1S/C26H34O8/c1-13(27)34-18-11-26(32)17-6-5-15-10-16(28)8-9-24(15,2)21(17)22(30)23(31)25(26,3)20(18)14-4-7-19(29)33-12-14/h4,7,12,15-18,20-22,28,30,32H,5-6,8-11H2,1-3H3 1756.0;1392.0;1856.0 2 197.0775:C([C])(=O)O[C]1[C][C](C([C])([C]1[c])[C]=O)[O];197.1142:[C]1[C][C]([C][C]C1([C])[C]([C])[C]([C]=O)[O])[O];303.1478:[C]1[C][C]2[C][C]([C][C]C2([C])[C]3[C]1[C](C([C])([C][c])C([C]3[O])=O)[O])[O] 474.225368048 CNP0160366 C26H34O8 197.0775:[C10H11O4+H]+H+;197.1142:[C11H16O3]+H+;303.1478:[C18H25O4-2H]+ UHFFFAOYSA AKMUMYGVUCYWMD 27.22056952571358 197.0775_349.7;197.1142_52.4;303.1478_55.8 3 8 1021 1021_CNP0160366 0.578357684162037 0.0888292680284616 InChI=1S/C26H34O8/c1-21(2)15-10-16(28)24(5)17(23(15,4)25(6,30-7)34-21)14(27)11-22(3)18(13-8-9-31-12-13)32-20(29)19-26(22,24)33-19/h8-9,12,14-15,17-19,27H,10-11H2,1-7H3 1756.0;796.0;1256.0 2 197.0775:c([c])([c]o[c])[C]([C]([C])[C][C][O])O[C]=O;197.1142:[C]1([C][C]=O)C([C])([C])OC([C])([C]1[C])O[C];215.0223:[c]1[c]c([c]o1)[C]2C([C])([C][C])[C]3[C](C(=O)O2)O3 474.225368048 CNP0325088 C26H34O8 197.0775:[C10H11O4+H]+H+;197.1142:[C11H18O3-H]+;215.0223:[C12H9O4-2H]+ UHFFFAOYSA NPUPZNLNMKHAFL 23.69163293146008 197.0775_349.7;197.1142_52.4;215.0223_34.1 3 8 1021 1021_CNP0325088 0.5697452378251091 0.0885765431296742 InChI=1S/C24H34N4O4S/c1-5-10-33(29,30)25-14-19-11-17-8-9-28(19)15-20(17)22-13-21(26-16(2)27-22)18-6-7-23(31-3)24(12-18)32-4/h6-7,12-13,17,19-20,25H,5,8-11,14-15H2,1-4H3 708.0;2122.0 2 197.0775:[c]1[c]c([c]c([c]1)O[C])-c2[c][c]nc([C])n2;199.0564:[c]1[c]c([c]c(c1O[C])O[C])-c([c][c][C])[n] 474.2300765679999 CNP0043406 C24H34N4O4S 197.0775:[C12H9N2O]+;199.0564:[C12H11NO2-2H]+ UHFFFAOYSA YGJSHKUKVCILBF 23.624228733861692 197.0775_349.7;199.0564_46.6 2 8 1021 1021_CNP0043406 0.5556453069154115 0.0775625651111432 InChI=1S/C26H34O8/c1-14(27)33-13-24-9-5-16(28)11-25(24,31)10-7-18-17(24)6-8-23(2)20(15-3-4-19(29)32-12-15)21(30)22-26(18,23)34-22/h3-4,12,16-18,20-22,28,30-31H,5-11,13H2,1-2H3 1244.0;1056.0 2 197.0775:[C]1[C][C]([C]C([C][C])([C]1[C]O[C]=O)[O])[O];197.1142:[C]1[C][C]([C]C2([C][C][C][C]C12[C][O])[O])[O] 474.225368048 CNP0212396 C26H34O8 197.0775:[C10H15O4-2H]+;197.1142:[C11H17O3]+ UHFFFAOYSA FUOQBDSHYOSHTM 20.68669327824363 197.0775_349.7;197.1142_52.4 2 8 1021 1021_CNP0212396 0.5741503812092197 0.0529031913773489 InChI=1S/C33H30O3/c34-28(19-18-25-12-6-2-7-13-25)22-29-23-30(27-14-8-3-9-15-27)33-31(35)20-26(21-32(33)36-29)17-16-24-10-4-1-5-11-24/h1-17,21,29-30H,18-20,22-23H2 796.0 2 303.1478:[c]1[c][c][c]c([c]1)[C][C]C([C][C]2[C][C](c3[c][c][c][c][c]3)[C]=[C]O2)=O 474.21949482 CNP0205663 C33H30O3 303.1478:[C21H20O2-H]+ UHFFFAOYSA JOMNSZQNMFKJCU 14.109797579479622 303.1478_55.8 1 8 1021 1021_CNP0205663 0.5338129312432474 0.0171857215847537 InChI=1S/C26H34O8/c1-15-11-12-20(31-16(2)28)25(14-27)21(33-23(30)18-9-7-6-8-10-18)13-19-22(32-17(3)29)26(15,25)34-24(19,4)5/h6-10,15,19-22,27H,11-14H2,1-5H3 1492.0 2 197.1142:[C][C][C]([C])[C]([C]OC([C])=O)O[C]([C])[C] 474.225368048 CNP0159511 C26H34O8 197.1142:[C11H18O3-H]+ UHFFFAOYSA ODHUPEOSJSURJK 4.583599713078804 197.1142_52.4 1 8 1021 1021_CNP0159511 0.5328648051462964 0.0171857215847537 InChI=1S/C26H34O8/c1-14-12-13-18(29)25(6)22(33-23(30)17-10-8-7-9-11-17)20(31-15(2)27)19-21(32-16(3)28)26(14,25)34-24(19,4)5/h7-11,14,18-22,29H,12-13H2,1-6H3 1492.0 2 197.1142:[C][C][C]([C])[C]([C]OC([C])=O)O[C]([C])[C] 474.225368048 CNP0252905 C26H34O8 197.1142:[C11H18O3-H]+ UHFFFAOYSA XPNFKKAWUVTMHW 4.583599713078804 197.1142_52.4 1 8 1021 1021_CNP0252905 0.5316296538685913 1.0 InChI=1S/C24H40O4/c1-3-20(2)16-13-11-9-7-5-4-6-8-10-12-14-19-28-24(27)21-17-15-18-22(25)23(21)26/h15,17-18,20,25-26H,3-14,16,19H2,1-2H3 348.0;1191.0;348.0;348.0;348.0;1224.0;896.0;808.0;448.0;348.0;348.0;720.0;820.0;708.0;708.0;808.0;348.0;348.0;448.0;448.0;1572.0;796.0;1191.0 2 57.0692:[C]([C])[C][C];71.0845:[C]([C])[C]([C])[C];72.089:[C]([C])[C]([C])[C];85.1017:[C]([C])[C]([C])[C][C];89.0588:[C]([C])[C]O[C]=O;93.0335:[c]1[c][c][c]c([c]1)[O];111.0447:[c]1[c][c]c(c([c]1)[O])[O];113.1328:[C]([C])[C]([C])[C][C][C][C];114.1363:[C]([C])[C]([C])[C][C][C][C];121.0291:[c]1[c][c][c]c(c1[C]=O)[O];122.0304:[c]1[c][c][c]c(c1[C]=O)[O];149.0233:[c]1[c][c][c]c(c1C(=O)O[C])[O];150.0268:[c]1[c][c][c]c(c1C(=O)O[C])[O];151.0282:[c]1[c][c][c]c(c1C(=O)O[C])[O];167.0338:[c]1[c][c]c(c(c1C(=O)O[C])[O])[O];168.0372:[c]1[c][c]c(c(c1C(=O)O[C])[O])[O];169.0394:[c]1[c][c]c(c(c1C(=O)O[C])[O])[O];281.1721:[C]([C][C][C][C][C][C][C]OC(c1[c][c][c]c(c1[O])[O])=O)[C];282.175:[C]([C][C][C][C][C][C][C]OC(c([c])c([c][O])[O])=O)[C][C][C];347.2255:[C]([C][C][C][C][C][C][C]OC(c1[c][c][c]c(c1[O])[O])=O)[C][C][C][C][C][C];349.2628:[C]([C][C][C][C][C][C][C]O[C]c1[c][c][c]c(c1[O])[O])[C][C][C][C][C][C][C];363.2868:[C]([C][C][C][C][C][C][C]O[C]c1[c][c][c]c(c1[O])[O])[C][C][C][C][C][C]([C])[C];367.2699:[C]([C])[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C]OC(c([c])c([c][O])[O])=O 392.29265976 CNP0162855 C24H40O4 57.0692:[C4H9]+;71.0845:[C5H11]+;72.089:[C5H11]+H+;85.1017:[C6H13]+;89.0588:[C4H6O2+2H]+H+;93.0335:[C6H3O+H]+H+;111.0447:[C6H5O2+H]+H+;113.1328:[C8H17]+;114.1363:[C8H17]+H+;121.0291:[C7H4O2]+H+;122.0304:[C7H4O2+H]+H+;149.0233:[C8H5O3]+;150.0268:[C8H5O3]+H+;151.0282:[C8H5O3+H]+H+;167.0338:[C8H7O4]+;168.0372:[C8H7O4]+H+;169.0394:[C8H7O4+H]+H+;281.1721:[C16H23O4+H]+H+;282.175:[C16H25O4]+H+;347.2255:[C21H32O4-H]+;349.2628:[C22H35O3+H]+H+;363.2868:[C23H37O3+H]+H+;367.2699:[C22H38O4]+H+ UHFFFAOYSA XGXUFBAHOWHDNU 200.80011030882363 57.0692_7.5;71.0845_32.1;72.089_7.1;85.1017_11.1;89.0588_7.1;93.0335_9.3;111.0447_8.0;113.1328_33.9;114.1363_15.3;121.0291_51.7;122.0304_23.2;149.0233_999.0;150.0268_481.7;151.0282_41.0;167.0338_158.8;168.0372_66.0;169.0394_21.4;281.1721_137.4;282.175_21.4;347.2255_19.6;349.2628_7.7;363.2868_23.2;367.2699_16.6 23 38 1534 1534_CNP0162855 1.0 0.9994987738574312 InChI=1S/C24H40O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-23(26)21(25)19-22(28-2)24(20)27/h19,26H,3-18H2,1-2H3 348.0;796.0;348.0;348.0;348.0;1508.0;1408.0;1044.0;348.0;348.0;1508.0;1408.0;708.0;708.0;808.0;1408.0;348.0;348.0;448.0;448.0;1408.0;808.0;960.0 2 57.0692:[C]([C])[C][C];71.0845:[C]([C])[C][C][C];72.089:[C]([C])[C][C][C];85.1017:[C]([C])[C][C][C][C];95.085:[C]([C])[C][C][C][C][C];111.0447:[C]([C])[C][C]=C([C]=O)[O];113.1328:[C]([C])[C][C][C][C][C][C];114.1363:[C]([C])[C][C][C][C][C][C];122.0304:[C]([C])[C][C]=C(C([C])=O)[O];137.1324:[C]([C])[C][C][C][C][C][C][C][C];149.0233:[C]([C])C1=C(C([C]=[C]C1=O)=O)[O];150.0268:[C]([C])C1=C(C([C]=[C]C1=O)=O)[O];151.0282:[C]([C])C1=C(C([C]=[C]C1=O)=O)[O];151.1476:[C]([C])[C][C][C][C][C][C][C][C][C];167.0338:C1([C])=C(C([C]=C(C1=O)O[C])=O)[O];168.0372:C1([C])=C(C([C]=C(C1=O)O[C])=O)[O];169.0394:C1([C])=C(C([C]=C(C1=O)O[C])=O)[O];281.1721:[C]([C])[C][C][C][C][C][C][C]C1=C(C([C]=C(C1=O)O[C])=O)[O];282.175:[C]([C])[C][C][C][C][C][C][C][C]C(=C([C]=O)[O])C([C]O[C])=O;347.2255:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C]C1=C(C([C]=C(C1=O)[O])=O)[O];349.2628:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]C(=C(C([C])=O)[O])[C]=O;363.2868:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]C(=[C][O])C(C(=[C])O[C])=O;367.2699:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C]C(=C([C]=O)[O])C([C]O[C])=O 392.29265976 CNP0211380 C24H40O4 57.0692:[C4H9]+;71.0845:[C5H11]+;72.089:[C5H11]+H+;85.1017:[C6H13]+;95.085:[C7H12-H]+;111.0447:[C6H7O2]+;113.1328:[C8H17]+;114.1363:[C8H17]+H+;122.0304:[C7H8O2-2H]+;137.1324:[C10H18-H]+;149.0233:[C8H5O3]+;150.0268:[C8H5O3]+H+;151.0282:[C8H5O3+H]+H+;151.1476:[C11H20-H]+;167.0338:[C8H7O4]+;168.0372:[C8H7O4]+H+;169.0394:[C8H7O4+H]+H+;281.1721:[C16H23O4+H]+H+;282.175:[C16H24O4+H]+H+;347.2255:[C21H32O4-H]+;349.2628:[C22H37O3]+;363.2868:[C23H40O3-H]+;367.2699:[C22H36O4+2H]+H+ UHFFFAOYSA STQOAAWJAVRLBL 200.69946404410612 57.0692_7.5;71.0845_32.1;72.089_7.1;85.1017_11.1;95.085_15.0;111.0447_8.0;113.1328_33.9;114.1363_15.3;122.0304_23.2;137.1324_7.1;149.0233_999.0;150.0268_481.7;151.0282_41.0;151.1476_7.1;167.0338_158.8;168.0372_66.0;169.0394_21.4;281.1721_137.4;282.175_21.4;347.2255_19.6;349.2628_7.7;363.2868_23.2;367.2699_16.6 23 38 1534 1534_CNP0211380 0.8093187160269497 0.9815205990637952 InChI=1S/C24H40O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-18-22(26)19-23(27-3)24(21)28-20(2)25/h18-19,26H,4-17H2,1-3H3 348.0;348.0;348.0;348.0;1772.0;1572.0;1572.0;348.0;348.0;808.0;708.0;1572.0;708.0;708.0;808.0;1572.0;696.0;796.0;896.0;448.0;1672.0;796.0;360.0;920.0;1772.0 2 57.0692:[C]([C])[C][C];71.0845:[C]([C])[C][C][C];72.089:[C]([C])[C][C][C];85.1017:[C]([C])[C][C][C][C];93.0335:[C]([C])[c][c]c([c])[O];95.085:[C]([C])[C][C][C][c][c];111.0447:[C]([C])[c][c]OC([C])=O;113.1328:[C]([C])[C][C][C][C][C][C];114.1363:[C]([C])[C][C][C][C][C][C];121.0291:[c]1[c]c([c]c([c]1)O[C])[O];122.0304:[c]1[c]c([c]c([c]1)O[C])[O];137.1324:[C]([C])[C][C][C][C][C][C][c][c];149.0233:C([C])(=O)Oc1[c][c]c([c][c]1)[O];150.0268:C([C])(=O)Oc1[c][c]c([c][c]1)[O];151.0282:c1([C])[c]c([c]c(c1[O])O[C])[O];151.1476:[C]([C])[C][C][C][C][C][C][C][c][c];167.0338:[c]1[c]c([c]c(c1O[C]=O)O[C])[O];168.0372:[c]1[c]c([c]c(c1O[C]=O)O[C])[O];169.0394:[c]1[c]c([c]c(c1O[C]=O)O[C])[O];281.1721:[C]([C])[C][C][C][C][C]c1[c]c([c]c(c1OC([C])=O)O[C])[O];282.175:[C]([C])[C][C][C][C][C][C][c]c(c([c][c][O])O[C])OC([C])=O;347.2255:[C]([C])[C][C][C][C][C][C][C][C][C][C][C]c1[c]c([c]c(c1O[C]=O)O[C])[O];349.2628:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C]c1[c]c([c]c(c1[O])O[C])[O];363.2868:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C]c1[c][c][c]c(c1OC([C])=O)[O];367.2699:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][c]c(c([c][c][O])O[C])OC([C])=O 392.29265976 CNP0285354 C24H40O4 57.0692:[C4H9]+;71.0845:[C5H11]+;72.089:[C5H11]+H+;85.1017:[C6H13]+;93.0335:[C6H7O-2H]+;95.085:[C7H11]+;111.0447:[C6H7O2]+;113.1328:[C8H17]+;114.1363:[C8H17]+H+;121.0291:[C7H6O2-H]+;122.0304:[C7H6O2]+;137.1324:[C10H17]+;149.0233:[C8H5O3]+;150.0268:[C8H5O3]+H+;151.0282:[C8H8O3-H]+;151.1476:[C11H19]+;167.0338:[C8H6O4]+H+;168.0372:[C8H6O4+H]+H+;169.0394:[C8H6O4+2H]+H+;281.1721:[C16H23O4+H]+H+;282.175:[C16H24O4+H]+H+;347.2255:[C21H32O4-H]+;349.2628:[C22H37O3]+;363.2868:[C23H36O3+2H]+H+;367.2699:[C22H36O4+2H]+H+ UHFFFAOYSA VURCCEKGTQCFKD 197.0894445623927 57.0692_7.5;71.0845_32.1;72.089_7.1;85.1017_11.1;93.0335_9.3;95.085_15.0;111.0447_8.0;113.1328_33.9;114.1363_15.3;121.0291_51.7;122.0304_23.2;137.1324_7.1;149.0233_999.0;150.0268_481.7;151.0282_41.0;151.1476_7.1;167.0338_158.8;168.0372_66.0;169.0394_21.4;281.1721_137.4;282.175_21.4;347.2255_19.6;349.2628_7.7;363.2868_23.2;367.2699_16.6 25 38 1534 1534_CNP0285354 0.909851199774318 0.9709774321337612 InChI=1S/C24H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(25)23-21(26)18-19-22(27)24(23)28/h7-8,22,26-27H,2-6,9-19H2,1H3 348.0;696.0;348.0;348.0;348.0;1060.0;796.0;808.0;448.0;796.0;1508.0;796.0;908.0;808.0;708.0;796.0;1244.0;448.0;348.0;348.0;348.0;1256.0;1244.0;696.0 2 57.0692:[C]([C])[C][C];71.0845:[C]([C])[C][C][C];72.089:[C]([C])[C][C][C];85.1017:[C]([C])[C][C][C][C];89.0588:[C]([C][C][O])[C][O];95.085:[C]([C])[C][C][C][C]=[C];111.0447:[C]1[C][C]=[C]C([C]1[O])=O;113.1328:[C]([C])[C][C][C][C][C]=[C];114.1363:[C]([C])[C][C][C][C][C][C];122.0304:[C]([C])[C][C]C([C][C]=O)=O;137.1324:[C]([C])[C][C][C][C]=[C][C][C][C];149.0233:[C]1[C][C]=C(C([C])=O)C([C]1[O])=O;150.0268:[C]1[C][C]=C(C([C])=O)C([C]1[O])=O;151.0282:[C]1[C][C]=C(C([C])=O)C([C]1[O])=O;151.1476:[C]([C])[C][C][C][C]=[C][C][C][C][C];167.0338:[C]([C])[C]C(C(=[C][O])C([C][O])=O)=O;168.0372:[C]1[C]C(=C(C([C])=O)C([C]1[O])=O)[O];169.0394:[C]1[C]C(=C(C([C])=O)C([C]1[O])=O)[O];281.1721:[C]([C])[C][C][C][C][C][C][C]C(C1=C([C][C][C](C1=O)[O])[O])=O;282.175:[C]([C])[C][C][C][C][C][C][C]C(C1=C([C][C][C](C1=O)[O])[O])=O;327.2327:[C]([C])[C][C][C][C][C]=[C][C][C][C][C][C][C][C][C][C]C(C(=[C][C])[C]=O)=O;347.2255:[C]([C])[C][C][C][C]=[C][C][C][C][C][C][C][C][C][C]C(C(=[C][O])C([C][O])=O)=O;349.2628:[C]([C])[C][C][C][C][C]=[C][C][C][C][C][C][C][C][C][C]C(C(=C([C])[O])[C]=O)=O;363.2868:[C]([C])[C][C][C][C][C]=[C][C][C][C][C][C][C][C][C][C]C(C(=C([C][C])[O])[C]=O)=O 392.29265976 CNP0244296 C24H40O4 57.0692:[C4H9]+;71.0845:[C5H11]+;72.089:[C5H11]+H+;85.1017:[C6H13]+;89.0588:[C4H7O2+H]+H+;95.085:[C7H12-H]+;111.0447:[C6H5O2+H]+H+;113.1328:[C8H15+H]+H+;114.1363:[C8H16+H]+H+;122.0304:[C7H8O2-2H]+;137.1324:[C10H18-H]+;149.0233:[C8H7O3-2H]+;150.0268:[C8H7O3-H]+;151.0282:[C8H7O3]+;151.1476:[C11H20-H]+;167.0338:[C8H9O4-2H]+;168.0372:[C8H9O4-H]+;169.0394:[C8H9O4]+;281.1721:[C16H25O4]+;282.175:[C16H25O4]+H+;327.2327:[C22H33O2-2H]+;347.2255:[C21H33O4-2H]+;349.2628:[C22H36O3]+H+;363.2868:[C23H38O3]+H+ UHFFFAOYSA SVNNKIHPYLAFTH 194.97237547983755 57.0692_7.5;71.0845_32.1;72.089_7.1;85.1017_11.1;89.0588_7.1;95.085_15.0;111.0447_8.0;113.1328_33.9;114.1363_15.3;122.0304_23.2;137.1324_7.1;149.0233_999.0;150.0268_481.7;151.0282_41.0;151.1476_7.1;167.0338_158.8;168.0372_66.0;169.0394_21.4;281.1721_137.4;282.175_21.4;327.2327_7.3;347.2255_19.6;349.2628_7.7;363.2868_23.2 24 38 1534 1534_CNP0244296 0.7874218856495198 0.9709774321337612 InChI=1S/C24H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(25)23-21(26)18-19-22(27)24(23)28/h7-8,22,27-28H,2-6,9-19H2,1H3 348.0;696.0;348.0;348.0;348.0;1060.0;796.0;808.0;448.0;796.0;1508.0;796.0;908.0;808.0;708.0;796.0;1244.0;448.0;348.0;348.0;348.0;1256.0;1244.0;696.0 2 57.0692:[C]([C])[C][C];71.0845:[C]([C])[C][C][C];72.089:[C]([C])[C][C][C];85.1017:[C]([C])[C][C][C][C];89.0588:[C]([C])[C]([C][O])[O];95.085:[C]([C])[C][C][C][C]=[C];111.0447:[C]1[C]C([C]=C([C]1)[O])=O;113.1328:[C]([C])[C][C][C][C][C]=[C];114.1363:[C]([C])[C][C][C][C][C][C];122.0304:[C]([C])[C][C]C([C][C]=O)=O;137.1324:[C]([C])[C][C][C][C]=[C][C][C][C];149.0233:[C]1[C]C(C(C([C])=O)=C([C]1)[O])=O;150.0268:[C]1[C]C(C(C([C])=O)=C([C]1)[O])=O;151.0282:[C]1[C]C(C(C([C])=O)=C([C]1)[O])=O;151.1476:[C]([C])[C][C][C][C]=[C][C][C][C][C];167.0338:[C]([C])[C]C(C([C]=O)=C([C][O])[O])=O;168.0372:[C]1[C]C(C(C([C])=O)=C([C]1[O])[O])=O;169.0394:[C]1[C]C(C(C([C])=O)=C([C]1[O])[O])=O;281.1721:[C]([C])[C][C][C][C][C][C][C]C(C=1C([C][C][C](C1[O])[O])=O)=O;282.175:[C]([C])[C][C][C][C][C][C][C]C(C=1C([C][C][C](C1[O])[O])=O)=O;327.2327:[C]([C])[C][C][C][C][C]=[C][C][C][C][C][C][C][C][C][C]C(C(C([C])=O)=[C])=O;347.2255:[C]([C])[C][C][C][C]=[C][C][C][C][C][C][C][C][C][C]C(C([C]=O)=C([C][O])[O])=O;349.2628:[C]([C])[C][C][C][C][C]=[C][C][C][C][C][C][C][C][C][C]C(C(C([C])=O)=[C][O])=O;363.2868:[C]([C])[C][C][C][C][C]=[C][C][C][C][C][C][C][C][C][C]C(C(C([C][C])=O)=[C][O])=O 392.29265976 CNP0396506 C24H40O4 57.0692:[C4H9]+;71.0845:[C5H11]+;72.089:[C5H11]+H+;85.1017:[C6H13]+;89.0588:[C4H7O2+H]+H+;95.085:[C7H12-H]+;111.0447:[C6H5O2+H]+H+;113.1328:[C8H15+H]+H+;114.1363:[C8H16+H]+H+;122.0304:[C7H8O2-2H]+;137.1324:[C10H18-H]+;149.0233:[C8H7O3-2H]+;150.0268:[C8H7O3-H]+;151.0282:[C8H7O3]+;151.1476:[C11H20-H]+;167.0338:[C8H9O4-2H]+;168.0372:[C8H9O4-H]+;169.0394:[C8H9O4]+;281.1721:[C16H25O4]+;282.175:[C16H25O4]+H+;327.2327:[C22H33O2-2H]+;347.2255:[C21H33O4-2H]+;349.2628:[C22H36O3]+H+;363.2868:[C23H38O3]+H+ UHFFFAOYSA DELLCCIWUUDBDI 194.97237547983755 57.0692_7.5;71.0845_32.1;72.089_7.1;85.1017_11.1;89.0588_7.1;95.085_15.0;111.0447_8.0;113.1328_33.9;114.1363_15.3;122.0304_23.2;137.1324_7.1;149.0233_999.0;150.0268_481.7;151.0282_41.0;151.1476_7.1;167.0338_158.8;168.0372_66.0;169.0394_21.4;281.1721_137.4;282.175_21.4;327.2327_7.3;347.2255_19.6;349.2628_7.7;363.2868_23.2 24 38 1534 1534_CNP0396506 0.7883887056536172 0.9515974157824748 InChI=1S/C24H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-18-21(25)19-22(26)23(20)24(27)28/h18-19,25-26H,2-17H2,1H3,(H,27,28) 348.0;348.0;348.0;348.0;1772.0;1572.0;1572.0;348.0;348.0;696.0;696.0;1572.0;708.0;708.0;808.0;1572.0;348.0;348.0;448.0;448.0;1672.0;1584.0;1191.0;1191.0;1772.0 2 57.0692:[C]([C])[C][C];71.0845:[C]([C])[C][C][C];72.089:[C]([C])[C][C][C];85.1017:[C]([C])[C][C][C][C];93.0335:[C]([C])[c][c]c([c])[O];95.085:[C]([C])[C][C][C][c][c];111.0447:[C]([C])[C][c][c]C(=O)[O];113.1328:[C]([C])[C][C][C][C][C][C];114.1363:[C]([C])[C][C][C][C][C][C];121.0291:c1([C])[c]c([c]c([c]1)[O])[O];122.0304:c1([C])[c]c([c]c([c]1)[O])[O];137.1324:[C]([C])[C][C][C][C][C][C][c][c];149.0233:c1([C])[c][c][c]c(c1C(=O)[O])[O];150.0268:c1([C])[c][c][c]c(c1C(=O)[O])[O];151.0282:c1([C])[c][c][c]c(c1C(=O)[O])[O];151.1476:[C]([C])[C][C][C][C][C][C][C][c][c];167.0338:c1([C])[c]c([c]c(c1C(=O)[O])[O])[O];168.0372:c1([C])[c]c([c]c(c1C(=O)[O])[O])[O];169.0394:c1([C])[c]c([c]c(c1C(=O)[O])[O])[O];281.1721:[C]([C])[C][C][C][C][C][C][C]c1[c]c([c]c(c1C(=O)[O])[O])[O];282.175:[C]([C])[C][C][C][C][C][C][C][C][c]c(c([c][c][O])[O])C(=O)[O];289.2894:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][c][c][c][c];349.2628:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C]c1[c]c([c]c(c1[C][O])[O])[O];363.2868:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C]c1[c]c([c]c(c1[C][O])[O])[O];367.2699:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C][c]c(c([c][c][O])[O])C(=O)[O] 392.29265976 CNP0278606 C24H40O4 57.0692:[C4H9]+;71.0845:[C5H11]+;72.089:[C5H11]+H+;85.1017:[C6H13]+;93.0335:[C6H7O-2H]+;95.085:[C7H11]+;111.0447:[C6H7O2]+;113.1328:[C8H17]+;114.1363:[C8H17]+H+;121.0291:[C7H5O2]+;122.0304:[C7H5O2]+H+;137.1324:[C10H17]+;149.0233:[C8H5O3]+;150.0268:[C8H5O3]+H+;151.0282:[C8H5O3+H]+H+;151.1476:[C11H19]+;167.0338:[C8H7O4]+;168.0372:[C8H7O4]+H+;169.0394:[C8H7O4+H]+H+;281.1721:[C16H23O4+H]+H+;282.175:[C16H24O4+H]+H+;289.2894:[C21H36]+H+;349.2628:[C22H35O3+H]+H+;363.2868:[C23H37O3+H]+H+;367.2699:[C22H36O4+2H]+H+ UHFFFAOYSA FJQIXVUETDQSIA 191.08086605871245 57.0692_7.5;71.0845_32.1;72.089_7.1;85.1017_11.1;93.0335_9.3;95.085_15.0;111.0447_8.0;113.1328_33.9;114.1363_15.3;121.0291_51.7;122.0304_23.2;137.1324_7.1;149.0233_999.0;150.0268_481.7;151.0282_41.0;151.1476_7.1;167.0338_158.8;168.0372_66.0;169.0394_21.4;281.1721_137.4;282.175_21.4;289.2894_8.4;349.2628_7.7;363.2868_23.2;367.2699_16.6 25 38 1534 1534_CNP0278606 0.9160438375954694 0.9225136045636668 InChI=1S/C24H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(26)27-21-23-19-18-22(20-25)28-23/h18-20H,2-17,21H2,1H3 348.0;348.0;348.0;348.0;348.0;1224.0;896.0;1103.0;460.0;348.0;348.0;1903.0;1291.0;896.0;796.0;348.0;348.0;448.0;448.0;1572.0;696.0 2 57.0692:[C]([C])[C][C];71.0845:[C]([C])[C][C][C];72.089:[C]([C])[C][C][C];85.1017:[C]([C])[C][C][C][C];89.0588:[C]([C])C(=O)O[C];93.0335:[c]1[c]c([C])oc1[C];111.0447:[c]1[c]c([C]=O)oc1[C];113.1328:[C]([C])[C][C][C][C][C][C];114.1363:[C]([C])[C][C][C][C][C][C];122.0304:[C]([C])C(=O)O[C][c][c][c];149.0233:[c]1[c]c([C])oc1[C]OC([C])=O;150.0268:[C]([C])C(=O)O[C]c1[c][c][c]o1;151.0282:[C]([C])C(=O)O[C]c1[c][c][c]o1;167.0338:[c]1[c]c([C]=O)oc1[C]OC([C])=O;168.0372:[c]1[c]c([C]=O)oc1[C]OC([C])=O;169.0394:[c]1[c]c([C]=O)oc1[C]OC([C])=O;281.1721:[C]([C])[C][C][C][C][C][C][C]C(=O)O[C]c1[c][c]c([C]=O)o1;282.175:[C]([C])[C][C][C][C][C][C][C][C][C]C(=O)O[C][c]o[c][C]=O;349.2628:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C]C(=O)O[C]c1[c][c][c]o1;363.2868:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]C(=O)O[C]c1[c][c][c]o1;367.2699:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]C(=O)O[C][c]o[c][C]=O 392.29265976 CNP0207816 C24H40O4 57.0692:[C4H9]+;71.0845:[C5H11]+;72.089:[C5H11]+H+;85.1017:[C6H13]+;89.0588:[C4H6O2+2H]+H+;93.0335:[C6H5O]+;111.0447:[C6H5O2+H]+H+;113.1328:[C8H17]+;114.1363:[C8H17]+H+;122.0304:[C7H8O2-2H]+;149.0233:[C8H7O3-2H]+;150.0268:[C8H8O3-2H]+;151.0282:[C8H8O3-H]+;167.0338:[C8H7O4]+;168.0372:[C8H7O4]+H+;169.0394:[C8H7O4+H]+H+;281.1721:[C16H23O4+H]+H+;282.175:[C16H25O4]+H+;349.2628:[C22H36O3]+H+;363.2868:[C23H39O3]+;367.2699:[C22H38O4]+H+ UHFFFAOYSA WJNKVQHCFVZPIG 185.24083355777483 57.0692_7.5;71.0845_32.1;72.089_7.1;85.1017_11.1;89.0588_7.1;93.0335_9.3;111.0447_8.0;113.1328_33.9;114.1363_15.3;122.0304_23.2;149.0233_999.0;150.0268_481.7;151.0282_41.0;167.0338_158.8;168.0372_66.0;169.0394_21.4;281.1721_137.4;282.175_21.4;349.2628_7.7;363.2868_23.2;367.2699_16.6 21 38 1534 1534_CNP0207816 0.8056175747506622 0.9192939309631044 InChI=1S/C24H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(25)23-21(26)18-19-22(27)24(23)28/h9-10,22,26-27H,2-8,11-19H2,1H3 348.0;696.0;348.0;348.0;348.0;1060.0;796.0;808.0;348.0;348.0;1508.0;796.0;908.0;808.0;708.0;796.0;1244.0;448.0;348.0;448.0;1244.0;1256.0;1244.0;696.0 2 57.0692:[C]([C])[C][C];71.0845:[C]([C])[C][C][C];72.089:[C]([C])[C][C][C];85.1017:[C]([C])[C][C][C][C];89.0588:[C]([C][C][O])[C][O];95.085:[C]([C])[C][C][C][C]=[C];111.0447:[C]1[C][C]=[C]C([C]1[O])=O;113.1328:[C]([C])[C][C][C][C][C][C];114.1363:[C]([C])[C][C][C][C][C][C];122.0304:[C]([C])[C][C]C([C][C]=O)=O;137.1324:[C]([C])[C][C][C][C][C][C]=[C][C];149.0233:[C]1[C][C]=C(C([C])=O)C([C]1[O])=O;150.0268:[C]1[C][C]=C(C([C])=O)C([C]1[O])=O;151.0282:[C]1[C][C]=C(C([C])=O)C([C]1[O])=O;151.1476:[C]([C])[C][C][C][C][C][C]=[C][C][C];167.0338:[C]([C])[C]C(C(=[C][O])C([C][O])=O)=O;168.0372:[C]1[C]C(=C(C([C])=O)C([C]1[O])=O)[O];169.0394:[C]1[C]C(=C(C([C])=O)C([C]1[O])=O)[O];281.1721:[C](=[C])[C][C][C][C][C][C][C]C(C1=C([C][C][C](C1=O)[O])[O])=O;282.175:[C]([C])[C]=[C][C][C][C][C][C][C][C]C(C(=[C][O])C([C][O])=O)=O;327.2327:[C]([C])[C][C][C][C][C][C][C]=[C][C][C][C][C][C][C][C]C(C(=[C][C])[C]=O)=O;347.2255:[C]([C])[C][C][C][C][C][C]=[C][C][C][C][C][C][C][C]C(C(=[C][O])C([C][O])=O)=O;349.2628:[C]([C])[C][C][C][C][C][C][C]=[C][C][C][C][C][C][C][C]C(C(=C([C])[O])[C]=O)=O;363.2868:[C]([C])[C][C][C][C][C][C][C]=[C][C][C][C][C][C][C][C]C(C(=C([C][C])[O])[C]=O)=O 392.29265976 CNP0163621 C24H40O4 57.0692:[C4H9]+;71.0845:[C5H11]+;72.089:[C5H11]+H+;85.1017:[C6H13]+;89.0588:[C4H7O2+H]+H+;95.085:[C7H12-H]+;111.0447:[C6H5O2+H]+H+;113.1328:[C8H17]+;114.1363:[C8H17]+H+;122.0304:[C7H8O2-2H]+;137.1324:[C10H18-H]+;149.0233:[C8H7O3-2H]+;150.0268:[C8H7O3-H]+;151.0282:[C8H7O3]+;151.1476:[C11H20-H]+;167.0338:[C8H9O4-2H]+;168.0372:[C8H9O4-H]+;169.0394:[C8H9O4]+;281.1721:[C16H23O4+H]+H+;282.175:[C16H23O4+2H]+H+;327.2327:[C22H33O2-2H]+;347.2255:[C21H33O4-2H]+;349.2628:[C22H36O3]+H+;363.2868:[C23H38O3]+H+ UHFFFAOYSA LSEQAQUGTOSOEB 184.59432274362348 57.0692_7.5;71.0845_32.1;72.089_7.1;85.1017_11.1;89.0588_7.1;95.085_15.0;111.0447_8.0;113.1328_33.9;114.1363_15.3;122.0304_23.2;137.1324_7.1;149.0233_999.0;150.0268_481.7;151.0282_41.0;151.1476_7.1;167.0338_158.8;168.0372_66.0;169.0394_21.4;281.1721_137.4;282.175_21.4;327.2327_7.3;347.2255_19.6;349.2628_7.7;363.2868_23.2 24 38 1534 1534_CNP0163621 0.7675265936383686 0.8975742545067297 InChI=1S/C24H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(25)23-21(26)18-19-22(27)24(23)28/h8-9,22,26-27H,2-7,10-19H2,1H3 348.0;696.0;348.0;348.0;348.0;1060.0;796.0;808.0;612.0;712.0;1508.0;796.0;908.0;808.0;708.0;796.0;1244.0;448.0;348.0;612.0;712.0;1256.0;1244.0;696.0 2 57.0692:[C]([C])[C][C];71.0845:[C]([C])[C][C][C];72.089:[C]([C])[C][C][C];85.1017:[C]([C])[C][C][C][C];89.0588:[C]([C][C][O])[C][O];95.085:[C]([C])[C][C][C][C]=[C];111.0447:[C]1[C][C]=[C]C([C]1[O])=O;113.1328:[C]([C])[C][C][C][C][C][C];114.1363:[C]([C])[C][C][C][C][C][C];122.0304:[C]([C])[C][C]C([C][C]=O)=O;137.1324:[C]([C])[C][C][C][C][C]=[C][C][C];149.0233:[C]1[C][C]=C(C([C])=O)C([C]1[O])=O;150.0268:[C]1[C][C]=C(C([C])=O)C([C]1[O])=O;151.0282:[C]1[C][C]=C(C([C])=O)C([C]1[O])=O;151.1476:[C]([C])[C][C][C][C][C]=[C][C][C][C];167.0338:[C]([C])[C]C(C(=[C][O])C([C][O])=O)=O;168.0372:[C]1[C]C(=C(C([C])=O)C([C]1[O])=O)[O];169.0394:[C]1[C]C(=C(C([C])=O)C([C]1[O])=O)[O];281.1721:[C]([C])[C][C][C][C][C][C][C]C(C1=C([C][C][C](C1=O)[O])[O])=O;282.175:[C]([C])[C][C][C][C][C][C][C]C(C1=C([C][C][C](C1=O)[O])[O])=O;327.2327:[C]([C])[C][C][C][C][C][C]=[C][C][C][C][C][C][C][C][C]C(C(=[C][C])[C]=O)=O;347.2255:[C]([C])[C][C][C][C][C]=[C][C][C][C][C][C][C][C][C]C(C(=[C][O])C([C][O])=O)=O;349.2628:[C]([C])[C][C][C][C][C][C]=[C][C][C][C][C][C][C][C][C]C(C(=C([C])[O])[C]=O)=O;363.2868:[C]([C])[C][C][C][C][C][C]=[C][C][C][C][C][C][C][C][C]C(C(=C([C][C])[O])[C]=O)=O 392.29265976 CNP0161594 C24H40O4 57.0692:[C4H9]+;71.0845:[C5H11]+;72.089:[C5H11]+H+;85.1017:[C6H13]+;89.0588:[C4H7O2+H]+H+;95.085:[C7H12-H]+;111.0447:[C6H5O2+H]+H+;113.1328:[C8H16]+H+;114.1363:[C8H16+H]+H+;122.0304:[C7H8O2-2H]+;137.1324:[C10H18-H]+;149.0233:[C8H7O3-2H]+;150.0268:[C8H7O3-H]+;151.0282:[C8H7O3]+;151.1476:[C11H20-H]+;167.0338:[C8H9O4-2H]+;168.0372:[C8H9O4-H]+;169.0394:[C8H9O4]+;281.1721:[C16H24O4]+H+;282.175:[C16H24O4+H]+H+;327.2327:[C22H33O2-2H]+;347.2255:[C21H33O4-2H]+;349.2628:[C22H36O3]+H+;363.2868:[C23H38O3]+H+ UHFFFAOYSA SMXAONABCBQQAW 180.23300931531145 57.0692_7.5;71.0845_32.1;72.089_7.1;85.1017_11.1;89.0588_7.1;95.085_15.0;111.0447_8.0;113.1328_33.9;114.1363_15.3;122.0304_23.2;137.1324_7.1;149.0233_999.0;150.0268_481.7;151.0282_41.0;151.1476_7.1;167.0338_158.8;168.0372_66.0;169.0394_21.4;281.1721_137.4;282.175_21.4;327.2327_7.3;347.2255_19.6;349.2628_7.7;363.2868_23.2 24 38 1534 1534_CNP0161594 0.7591657183938596 0.8804738426218728 InChI=1S/C24H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(25)23-21(26)18-19-22(27)24(23)28/h9-10,22-23,27H,2-8,11-19H2,1H3 348.0;696.0;348.0;348.0;348.0;796.0;808.0;348.0;348.0;796.0;908.0;808.0;708.0;796.0;1244.0;448.0;348.0;448.0;1244.0;1244.0;696.0 2 57.0692:[C]([C])[C][C];71.0845:[C]([C])[C][C][C];72.089:[C]([C])[C][C][C];85.1017:[C]([C])[C][C][C][C];95.085:[C]([C])[C][C][C][C]=[C];111.0447:[C]1[C]C([C]C([C]1)=O)=O;113.1328:[C]([C])[C][C][C][C][C][C];114.1363:[C]([C])[C][C][C][C][C][C];137.1324:[C]([C])[C][C][C][C][C][C]=[C][C];149.0233:[C]1[C]C([C](C([C])=O)C([C]1)=O)=O;150.0268:[C]1[C]C([C](C([C])=O)C([C]1)=O)=O;151.0282:[C]1[C]C([C](C([C])=O)C([C]1)=O)=O;151.1476:[C]([C])[C][C][C][C][C][C]=[C][C][C];167.0338:[C]([C])[C]C([C]([C]=O)C([C][O])=O)=O;168.0372:[C]1[C]C([C](C([C])=O)C([C]1[O])=O)=O;169.0394:[C]1[C]C([C](C([C])=O)C([C]1[O])=O)=O;281.1721:[C](=[C])[C][C][C][C][C][C][C]C([C]1C([C][C][C](C1=O)[O])=O)=O;282.175:[C]([C])[C]=[C][C][C][C][C][C][C][C]C([C]([C]=O)C([C][O])=O)=O;347.2255:[C]([C])[C][C][C][C][C][C]=[C][C][C][C][C][C][C][C]C([C]([C]=O)C([C][O])=O)=O;349.2628:[C]([C])[C][C][C][C][C][C][C]=[C][C][C][C][C][C][C][C]C([C](C([C])=O)[C]=O)=O;363.2868:[C]([C])[C][C][C][C][C][C][C]=[C][C][C][C][C][C][C][C]C([C](C([C][C])=O)[C]=O)=O 392.29265976 CNP0173604 C24H40O4 57.0692:[C4H9]+;71.0845:[C5H11]+;72.089:[C5H11]+H+;85.1017:[C6H13]+;95.085:[C7H12-H]+;111.0447:[C6H5O2+H]+H+;113.1328:[C8H17]+;114.1363:[C8H17]+H+;137.1324:[C10H18-H]+;149.0233:[C8H7O3-2H]+;150.0268:[C8H7O3-H]+;151.0282:[C8H7O3]+;151.1476:[C11H20-H]+;167.0338:[C8H9O4-2H]+;168.0372:[C8H9O4-H]+;169.0394:[C8H9O4]+;281.1721:[C16H23O4+H]+H+;282.175:[C16H23O4+2H]+H+;347.2255:[C21H33O4-2H]+;349.2628:[C22H36O3]+H+;363.2868:[C23H38O3]+H+ UHFFFAOYSA DIZDLUFZVXBGIT 176.79924472250588 57.0692_7.5;71.0845_32.1;72.089_7.1;85.1017_11.1;95.085_15.0;111.0447_8.0;113.1328_33.9;114.1363_15.3;137.1324_7.1;149.0233_999.0;150.0268_481.7;151.0282_41.0;151.1476_7.1;167.0338_158.8;168.0372_66.0;169.0394_21.4;281.1721_137.4;282.175_21.4;347.2255_19.6;349.2628_7.7;363.2868_23.2 21 38 1534 1534_CNP0173604 0.7553714236971374 0.668983053545328 InChI=1S/C20H36N6O2/c1-2-3-4-5-6-10-15-17(16-11-9-13-26(16)20(23)25-15)18(27)28-14-8-7-12-24-19(21)22/h15H,2-14H2,1H3,(H2,23,25)(H4,21,22,24) 348.0;1015.0;348.0;348.0;348.0;1613.0;896.0;1730.0;1201.0;1365.0;653.0;753.0;1213.0;1061.0;1213.0;653.0;753.0;653.0;305.0 2 57.0692:[C]([C])[C][C];71.0845:[C]([C])[C][C][C];72.089:[C]([C])[C][C][C];85.1017:[C]([C])[C][C][C][C];89.0588:[C]([C])[C]O[C]=O;93.0335:[C]1[C][C]N([C]1)[C][N];95.085:[C]([C])[C][C][C][C][C];111.0447:[C]([C][C])[C]OC([C])=O;113.1328:[C]([C])[C][C][C][C][C][C];114.1363:[C]([C])[C][C][C][C][C][C];122.0304:[C]1[C][C][N]C1=[C]C(=O)[O];145.1005:[C]([C][C][N][C][N])[C]O[C]=O;149.0233:[C]1[C][C]N(C1=[C]C(=O)[O])[C]=[N];281.1721:[C]([C][C][N]C(=[N])[N])[C]OC([C]=C1[C][C][C]N1C(=[N])[N])=O;282.175:[C]([C][C][N]C(=[N])[N])[C]OC([C]=C1[C][C][C]N1C(=[N])[N])=O;347.2255:[C]([C])[C][C][C][C]1C(=C2[C][C][C]N2C(=[N])[N]1)C(=O)O[C][C][C][C][N][C]=[N];349.2628:[C]([C])[C][C][C][C][C][C]1C(=C2[C][C][C]N2C(=[N])[N]1)C(=O)O[C][C][C][C][N];363.2868:[C]([C])[C][C][C][C][C][C]C(=C1[C][C][C]N1[C]=[N])C(=O)O[C][C][C][C][N][C]=[N];367.2699:[C]([C])[C][C][C][C][C][C]([C]C(=O)O[C][C][C][C][N]C(=[N])[N])[N]C(=[N])[N][C][C] 392.289974392 CNP0428211 C20H36N6O2 57.0692:[C4H9]+;71.0845:[C5H11]+;72.089:[C5H11]+H+;85.1017:[C6H13]+;89.0588:[C4H6O2+2H]+H+;93.0335:[C5H7N2-2H]+;95.085:[C7H13-2H]+;111.0447:[C6H8O2-H]+;113.1328:[C8H16]+H+;114.1363:[C8H16+H]+H+;122.0304:[C6H6NO2-2H]+;145.1005:[C6H11N2O2+H]+H+;149.0233:[C7H7N2O2-2H]+;281.1721:[C12H20N6O2]+H+;282.175:[C12H20N6O2+H]+H+;347.2255:[C18H28N5O2]+H+;349.2628:[C19H33N4O2]+;363.2868:[C20H33N4O2+H]+H+;367.2699:[C18H34N6O2]+H+ UHFFFAOYSA DBCFANJJFGERBS 134.33187094663555 57.0692_7.5;71.0845_32.1;72.089_7.1;85.1017_11.1;89.0588_7.1;93.0335_9.3;95.085_15.0;111.0447_8.0;113.1328_33.9;114.1363_15.3;122.0304_23.2;145.1005_14.1;149.0233_999.0;281.1721_137.4;282.175_21.4;347.2255_19.6;349.2628_7.7;363.2868_23.2;367.2699_16.6 19 38 1534 1534_CNP0428211 0.6768037831012722 0.6664140543005563 InChI=1S/C25H41ClO/c1-16(2)5-4-6-17(3)19-8-9-21-20(19)10-11-23-22(21)13-14-25(26)15-18(27)7-12-24(23)25/h13-14,16-24,27H,4-12,15H2,1-3H3 348.0;696.0;348.0;348.0;348.0;696.0;1044.0;1492.0;348.0;348.0;1044.0;1244.0;1044.0;1592.0;1492.0;448.0;1044.0;1492.0;1392.0;1244.0;696.0 2 57.0692:[C]([C])([C])[C];71.0845:[C]([C])[C]([C])[C];72.089:[C]([C])[C]([C])[C];85.1017:[C]([C][C])[C]([C])[C];95.085:[C]1[C][C]([C][C])[C][C]1;105.071:[C]1[C][C][C][C]([C]=[C])[C]1;113.1328:[C]([C][C][C][C])[C]([C])[C];114.1363:[C]([C][C][C][C])[C]([C])[C];137.1324:[C]([C])[C]([C])[C]1[C][C][C][C]1[C];145.1005:[C]1[C][C][C]2[C][C][C][C]([C]=[C])[C]12;151.1476:[C]([C])[C]([C])[C]1[C][C][C][C]1[C][C];168.0372:[C]1=[C][C][C][C]([C])C1([C][C][O])Cl;169.0394:[C]1=[C][C][C][C]([C])C1([C][C][O])Cl;281.1721:[C]1[C][C][C]2[C][C][C]3[C]([C]=[C]C4([C][C]([C][C][C]34)[O])Cl)[C]12;282.175:[C]1[C][C]([C][C])[C]2[C][C][C]([C][C]12)[C]3[C][C][C]([C][C]3Cl)[O];289.2894:[C]([C][C][C]([C])[C]([C])[C]1[C][C][C]([C]([C]=[C])[C]1[C])[C][C])[C]([C])[C];327.2327:[C]([C][C][C]([C])[C]([C])[C][C][C][C][C]1[C][C][C]([C][C]1Cl)[O])[C]([C])[C];347.2255:[C]([C][C][C]([C])[C]1[C][C][C]2[C]1[C][C][C]3[C]2[C]=[C]C([C][C][O])([C]3)Cl)[C][C];349.2628:[C]([C][C][C]([C])[C]1[C][C][C]2[C]1[C][C][C]3[C]2[C]=[C]C([C])([C]3[C])Cl)[C]([C])[C];363.2868:[C]([C][C][C]([C])[C]1[C][C][C]2[C]1[C][C][C]3[C]2[C]=[C]C([C])([C]3[C][C])Cl)[C]([C])[C];367.2699:[C]([C][C][C]([C])[C]1[C][C][C]2[C]1[C][C][C]([C]2)[C]3[C][C][C]([C][C]3Cl)[O])[C]([C])[C] 392.284593612 CNP0422278 C25H41ClO 57.0692:[C4H9]+;71.0845:[C5H11]+;72.089:[C5H11]+H+;85.1017:[C6H13]+;95.085:[C7H11]+;105.071:[C8H10-H]+;113.1328:[C8H17]+;114.1363:[C8H17]+H+;137.1324:[C10H17]+;145.1005:[C11H15-2H]+;151.1476:[C11H19]+;168.0372:[C9H11ClO-2H]+;169.0394:[C9H11ClO-H]+;281.1721:[C17H24ClO+H]+H+;282.175:[C17H26ClO]+H+;289.2894:[C21H35+H]+H+;327.2327:[C20H35ClO]+H+;347.2255:[C22H34ClO-2H]+;349.2628:[C23H37Cl]+H+;363.2868:[C24H39Cl]+H+;367.2699:[C23H39ClO]+H+ UHFFFAOYSA ZSSMWSPBGHZEDP 133.81601561490208 57.0692_7.5;71.0845_32.1;72.089_7.1;85.1017_11.1;95.085_15.0;105.071_11.1;113.1328_33.9;114.1363_15.3;137.1324_7.1;145.1005_14.1;151.1476_7.1;168.0372_66.0;169.0394_21.4;281.1721_137.4;282.175_21.4;289.2894_8.4;327.2327_7.3;347.2255_19.6;349.2628_7.7;363.2868_23.2;367.2699_16.6 21 38 1534 1534_CNP0422278 0.6679270836861024 0.5896462243948799 InChI=1S/C24H40O4/c1-4-5-6-7-8-9-10-11-12-13-21(25)19-22(26)16-14-20-15-17-23(27-2)24(18-20)28-3/h15,17-18,21,25H,4-14,16,19H2,1-3H3 348.0;920.0;348.0;348.0;348.0;1224.0;896.0;1584.0;1324.0;348.0;348.0;808.0;708.0;448.0;1572.0;820.0;808.0;920.0 2 57.0692:[C]([C])[C][C];71.0845:[C]([C])[C][C][C];72.089:[C]([C])[C][C][C];85.1017:[C]([C])[C][C][C][C];89.0588:[C]([C])([C][C]=O)[O];93.0335:[c]([c])[c]c([c])O[C];111.0447:c([c])(c([c])O[C])O[C];113.1328:[C]([C])[C][C][C][C][C][C];114.1363:[C]([C])[C][C][C][C][C][C];121.0291:[c]1[c][c][c]c(c1[O])O[C];122.0304:[c]1[c][c][c]c(c1[O])O[C];281.1721:[C]([C])[C][C]([C]C([C][C]c1[c][c]c(c([c]1)O[C])O[C])=O)[O];282.175:[C]([C])[C][C][C][C]([C]C([C][C][c][c]c([c]O[C])O[C])=O)[O];327.2327:[C]([C])[C][C][C][C][C][C][C][C][C][C]([C]C([C][C]c1[c][c][c][c][c]1)=O)[O];347.2255:[C]([C])[C][C][C][C][C][C][C][C]([C]C([C][C]c1[c][c]c(c([c]1)O[C])[O])=O)[O];349.2628:[C]([C])[C][C][C][C][C][C][C][C][C][C]([C]C([C][C]c1[c][c][c]c([c]1)[O])=O)[O];363.2868:[C]([C])[C][C][C][C][C][C][C][C][C][C][C]C([C][C]c1[c][c]c(c([c]1)O[C])[O])=O;367.2699:[C]([C])[C][C][C][C][C][C][C][C][C][C]([C]C([C][C][c][c]c([c]O[C])O[C])=O)[O] 392.29265976 CNP0398086 C24H40O4 57.0692:[C4H9]+;71.0845:[C5H11]+;72.089:[C5H11]+H+;85.1017:[C6H13]+;89.0588:[C4H6O2+2H]+H+;93.0335:[C6H5O]+;111.0447:[C6H8O2-H]+;113.1328:[C8H17]+;114.1363:[C8H17]+H+;121.0291:[C7H6O2-H]+;122.0304:[C7H6O2]+;281.1721:[C16H23O4+H]+H+;282.175:[C16H25O4]+H+;327.2327:[C22H32O2-H]+;347.2255:[C21H32O4-H]+;349.2628:[C22H34O3+2H]+H+;363.2868:[C23H36O3+2H]+H+;367.2699:[C22H38O4]+H+ UHFFFAOYSA JQRRCYHOIQUQPT 118.40102690167326 57.0692_7.5;71.0845_32.1;72.089_7.1;85.1017_11.1;89.0588_7.1;93.0335_9.3;111.0447_8.0;113.1328_33.9;114.1363_15.3;121.0291_51.7;122.0304_23.2;281.1721_137.4;282.175_21.4;327.2327_7.3;347.2255_19.6;349.2628_7.7;363.2868_23.2;367.2699_16.6 18 38 1534 1534_CNP0398086 0.9247256987847317 0.5489498605083187 InChI=1S/C24H40O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h7,18,21-22H,5-6,8-17H2,1-4H3 348.0;1191.0;896.0;1160.0;896.0;808.0;796.0;460.0;920.0;820.0;360.0;360.0;796.0;1191.0 2 57.0692:[C]([C])[C][C];71.0845:[C]([C])=[C][C][C];72.089:[C]([C])[C][C][C];85.1017:[C]([C])=[C][C][C][C];95.085:[C]([C])=C([C][C][C])[C];111.0447:[C]([C])=C([C])[C]O[C]=O;113.1328:[C]([C])[C][C]C(=[C][C])[C];168.0372:[C]1[C][C][C]([C]([C]1)C(=O)[O])C(=O)[O];169.0394:[C]1[C][C][C]([C]([C]1)C(=O)[O])C(=O)[O];281.1721:[C]([C])[C][C]C([C][C])=[C]OC([C]1[C][C][C][C][C]1C(=O)[O])=O;282.175:[C]([C])[C][C]C([C][C])=[C]OC([C]1[C][C][C][C][C]1C(=O)[O])=O;347.2255:[C]([C])=C([C][C][C])[C]OC([C]1[C][C][C][C][C]1C(=O)O[C]=C([C][C])[C][C])=O;349.2628:[C]([C])[C][C]C([C][C])=[C]OC([C]1[C][C][C][C][C]1[C]O[C]C(=[C][C])[C][C])=O;363.2868:[C]([C])[C][C]C([C][C])=[C]OC([C]1[C][C][C][C][C]1[C]O[C]C(=[C][C])[C][C][C])=O 392.29265976 CNP0433792 C24H40O4 57.0692:[C4H9]+;71.0845:[C5H8+2H]+H+;72.089:[C5H9+2H]+H+;85.1017:[C6H10+2H]+H+;95.085:[C7H12-H]+;111.0447:[C6H8O2-H]+;113.1328:[C8H15+H]+H+;168.0372:[C8H10O4-2H]+;169.0394:[C8H10O4-H]+;281.1721:[C16H25O4]+;282.175:[C16H25O4]+H+;347.2255:[C21H32O4-H]+;349.2628:[C22H35O3+H]+H+;363.2868:[C23H37O3+H]+H+ UHFFFAOYSA RUBQNMFXQVMNMM 110.22919254408374 57.0692_7.5;71.0845_32.1;72.089_7.1;85.1017_11.1;95.085_15.0;111.0447_8.0;113.1328_33.9;168.0372_66.0;169.0394_21.4;281.1721_137.4;282.175_21.4;347.2255_19.6;349.2628_7.7;363.2868_23.2 14 38 1534 1534_CNP0433792 0.6708905434889332 0.5376880725812971 InChI=1S/C24H40O4/c1-7-27-22(28-8-2)14-18(16-25)10-11-19-17(3)20(26)15-21-23(4,5)12-9-13-24(19,21)6/h10,16,19-22,26H,3,7-9,11-15H2,1-2,4-6H3 348.0;696.0;696.0;796.0;696.0;696.0;696.0;1244.0;1592.0;1172.0;1144.0;1592.0;796.0;1044.0;1156.0;1256.0;808.0;460.0 2 57.0692:[C]([C])([C])[C];71.0845:[C]([C])[C]([C])[C];72.089:[C]([C])[C]([C])[C];85.1017:[C]([C][C])[C]([C])[C];89.0588:[C]([C])O[C]O[C];93.0335:[C]([C]=C([C])[C]=O)[C];95.085:[C]([C][C])C([C])([C])[C];111.0447:[C]([C])O[C][C][C][C]=O;113.1328:[C]([C][C][C][C])[C]([C])[C];114.1363:[C]([C][C])C([C])([C])[C][C];137.1324:[C]1[C][C][C]([C])[C]([C])C1([C])[C];151.1476:[C]1[C][C]C([C])([C][C])[C]C1([C])[C];281.1721:[C]([C])O[C]([C]C(=[C][C][C]1C(=[C])[C]([C][C][C]1[C])[O])[C]=O)[O];282.175:[C]([C])O[C]([C]C(=[C][C][C]1C(=[C])[C]([C][C][C]1[C])[O])[C]=O)[O];347.2255:[C]([C]=C([C][C](O[C])[O])[C]=O)[C]1C(=[C])[C]([C][C]2C([C])([C])[C][C][C]C12[C])[O];349.2628:[C]([C])O[C][C]C(=[C][C][C]1C(=[C])[C]([C][C]2C([C])([C])[C][C][C]C12[C])[O])[C]=O;363.2868:[C]([C])O[C]([C][C]=[C][C][C]1C(=[C])[C]([C][C]2C([C])([C])[C][C][C]C12[C])[O])O[C][C];367.2699:[C]([C])O[C]([C]C(=[C][C][C]C1([C])[C][C][C]C([C])([C])[C]1[C][C][O])[C]=O)O[C][C] 392.29265976 CNP0206620 C24H40O4 57.0692:[C4H8]+H+;71.0845:[C5H10]+H+;72.089:[C5H10+H]+H+;85.1017:[C6H12]+H+;89.0588:[C4H8O2]+H+;93.0335:[C6H7O-2H]+;95.085:[C7H13-2H]+;111.0447:[C6H9O2-2H]+;113.1328:[C8H15+H]+H+;114.1363:[C8H15+2H]+H+;137.1324:[C10H18-H]+;151.1476:[C11H19]+;281.1721:[C16H23O4+H]+H+;282.175:[C16H23O4+2H]+H+;347.2255:[C21H32O4-H]+;349.2628:[C22H35O3+H]+H+;363.2868:[C23H39O3]+;367.2699:[C22H38O4]+H+ UHFFFAOYSA YDTXZIZBGGRDRX 107.96782428606323 57.0692_7.5;71.0845_32.1;72.089_7.1;85.1017_11.1;89.0588_7.1;93.0335_9.3;95.085_15.0;111.0447_8.0;113.1328_33.9;114.1363_15.3;137.1324_7.1;151.1476_7.1;281.1721_137.4;282.175_21.4;347.2255_19.6;349.2628_7.7;363.2868_23.2;367.2699_16.6 18 38 1534 1534_CNP0206620 0.6420602461872488 0.5041519972981461 InChI=1S/C24H40O4/c1-14(7-10-21(27)28)16-8-9-17-22-18(13-20(26)24(16,17)3)23(2)11-5-4-6-15(23)12-19(22)25/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28) 696.0;696.0;1144.0;1244.0;1144.0;1392.0;896.0;796.0;1244.0;1044.0;1256.0;796.0;696.0;1256.0;1244.0;696.0 2 57.0692:[C]([C][C])[C];71.0845:[C][C][C][C][C];72.089:[C][C][C][C][C];85.1017:[C][C][C][C]([C])[C];89.0588:[C]([C][C])C(=O)[O];95.085:[C]1[C][C][C][C]([C])[C]1;111.0447:[C]([C][C][C][C])C(=O)[O];137.1324:[C]1[C][C]([C]([C])[C][C])[C]([C])[C]1;151.1476:[C]1[C][C][C]2[C][C][C][C]C2([C])[C]1;281.1721:[C]1[C][C]([C]([C])[C][C]C(=O)[O])C2([C])[C]1[C]([C][C][C]2[O])[C][O];282.175:[C]1[C][C]([C]([C])[C][C]C(=O)[O])C2([C])[C]1[C]([C][C][C]2[O])[C][O];327.2327:[C]1[C][C][C]C([C])([C]1)[C]2[C][C]C3([C])[C]([C][C][C]3[C]2)[C]([C])[C][C]C(=O)[O];347.2255:[C]1[C][C][C]2[C][C]([C]3[C]C([C])([C][C][C][C]C(=O)[O])[C]([C][C]3C2([C])[C]1)[O])[O];349.2628:[C]1[C][C][C]C([C])([C]1)[C]2[C][C](C3([C])[C]([C][C][C]3[C]2)[C]([C])[C][C]C(=O)[O])[O];363.2868:[C]1[C][C][C]([C])C([C])([C]1)[C]2[C][C](C3([C])[C]([C][C][C]3[C]2)[C]([C])[C][C]C(=O)[O])[O];367.2699:[C]1[C][C][C]([C][C][O])C([C])([C]1)[C][C][C]([C]([C])[C]([C][C])[C]([C])[C][C]C(=O)[O])[O] 392.29265976 CNP0085000 C24H40O4 57.0692:[C4H8]+H+;71.0845:[C5H9+H]+H+;72.089:[C5H9+2H]+H+;85.1017:[C6H11+H]+H+;89.0588:[C4H6O2+2H]+H+;95.085:[C7H12-H]+;111.0447:[C6H9O2-2H]+;137.1324:[C10H17]+;151.1476:[C11H16+2H]+H+;281.1721:[C16H26O4-H]+;282.175:[C16H26O4]+;327.2327:[C22H33O2-2H]+;347.2255:[C21H33O4-2H]+;349.2628:[C22H36O3]+H+;363.2868:[C23H38O3]+H+;367.2699:[C22H38O4]+H+ UHFFFAOYSA ZHCAAZIHTDCFJX 101.23377666988148 57.0692_7.5;71.0845_32.1;72.089_7.1;85.1017_11.1;89.0588_7.1;95.085_15.0;111.0447_8.0;137.1324_7.1;151.1476_7.1;281.1721_137.4;282.175_21.4;327.2327_7.3;347.2255_19.6;349.2628_7.7;363.2868_23.2;367.2699_16.6 16 38 1534 1534_CNP0085000 0.6212441588617361 0.5036021917212907 InChI=1S/C24H40O4/c1-9-22(6,27-17(2)25)15-11-20-23(7)14-10-13-21(4,5)19(23)12-16-24(20,8)28-18(3)26/h9,19-20H,1,10-16H2,2-8H3 696.0;1191.0;696.0;796.0;448.0;696.0;896.0;1056.0;796.0;1144.0;1592.0;796.0;796.0;1044.0;1044.0;1244.0;360.0 2 57.0692:[C]([C])([C])[C];71.0845:[C]([C])[C]([C])[C];72.089:[C]([C])[C]([C])[C];85.1017:[C]([C][C])[C]([C])[C];89.0588:C([C])(=O)O[C][C];95.085:[C](=[C])[C]([C])[C][C][C];111.0447:[C](=[C])C([C])([C])O[C]=O;113.1328:[C]([C][C])C([C])([C])[C][C];114.1363:[C]([C])C([C])([C])[C][C][C];137.1324:[C]1[C][C][C]([C])[C]([C])C1([C])[C];151.1476:[C]1[C][C][C]([C])[C]([C][C])C1([C])[C];281.1721:[C]([C][C]1[C]([C])[C][C][C]C1([C])OC([C])=O)[C]([C])OC([C])=O;282.175:[C]([C][C]1[C]([C])[C][C][C]C1([C])OC([C])=O)[C]([C])OC([C])=O;347.2255:[C](=[C])C([C])([C][C][C](C1([C])[C][C][C]C([C])([C])[C]1)[C]([C])OC([C])=O)O[C]=O;349.2628:[C](=[C])C([C])([C][C][C]1C2([C])[C][C][C]C([C])([C])[C]2[C][C]C1([C])OC([C])=O)[O];363.2868:[C](=[C])C([C])([C][C][C]1C2([C])[C][C][C]C([C])([C])[C]2[C][C]C1([C])OC([C])=O)O[C];367.2699:[C]1[C][C]C2([C])[C]([C][C]C([C])([C]2[C][C][C]([C])OC([C])=O)OC([C])=O)C1([C])[C] 392.29265976 CNP0384876 C24H40O4 57.0692:[C4H8]+H+;71.0845:[C5H10]+H+;72.089:[C5H10+H]+H+;85.1017:[C6H12]+H+;89.0588:[C4H6O2+2H]+H+;95.085:[C7H11]+;111.0447:[C6H8O2-H]+;113.1328:[C8H15+H]+H+;114.1363:[C8H15+2H]+H+;137.1324:[C10H18-H]+;151.1476:[C11H20-H]+;281.1721:[C16H25O4]+;282.175:[C16H25O4]+H+;347.2255:[C21H33O4-2H]+;349.2628:[C22H37O3]+;363.2868:[C23H37O3+H]+H+;367.2699:[C22H37O4+H]+H+ UHFFFAOYSA JRCDNYSMCYLMMV 101.12337564940051 57.0692_7.5;71.0845_32.1;72.089_7.1;85.1017_11.1;89.0588_7.1;95.085_15.0;111.0447_8.0;113.1328_33.9;114.1363_15.3;137.1324_7.1;151.1476_7.1;281.1721_137.4;282.175_21.4;347.2255_19.6;349.2628_7.7;363.2868_23.2;367.2699_16.6 17 38 1534 1534_CNP0384876 0.6901833816449803 0.502004157075016 InChI=1S/C24H40O4/c1-18(12-13-23-19(2)10-8-15-24(23,5)6)9-7-11-22(17-28-21(4)26)14-16-27-20(3)25/h9,14,19,23H,7-8,10-13,15-17H2,1-6H3 696.0;1191.0;696.0;796.0;696.0;796.0;796.0;696.0;796.0;796.0;1044.0;896.0;796.0;696.0;796.0;1244.0;360.0 2 57.0692:[C]([C])[C][C];71.0845:[C]([C])[C]([C])[C];72.089:[C]([C])[C]([C])[C];85.1017:[C][C][C][C]([C])[C];95.085:[C]([C][C])=C([C])[C][C];111.0447:C([C])(=O)O[C]C([C])=[C];113.1328:[C]([C][C][C]([C])[C])[C][C];114.1363:[C]([C][C][C]([C])[C])[C][C];137.1324:[C]1[C][C]C([C])([C])[C]([C][C])[C]1;151.1476:[C]([C]C([C])=[C])[C]C([C])([C])[C][C];168.0372:[C]([C]=C([C])[C]OC([C])=O)O[C]=O;169.0394:[C]([C]=C([C])[C]OC([C])=O)O[C]=O;281.1721:[C]([C][C]C(=[C][C]OC([C])=O)[C]OC([C])=O)=C([C])[C][C][C];282.175:[C]([C][C]C(=[C][C]OC([C])=O)[C]OC([C])=O)=C([C])[C][C][C];347.2255:[C]([C][C]C(=[C][C]OC([C])=O)[C]OC([C])=O)=[C][C][C][C]C([C])([C])[C][C][C];349.2628:[C]([C][C]C(=[C][C][O])[C]OC([C])=O)=C([C])[C][C][C]1[C]([C])[C][C][C]C1([C])[C];363.2868:[C]([C][C]C(=[C][C]O[C][C])[C]OC([C])=O)=[C][C][C][C]1[C]([C])[C][C][C]C1([C])[C] 392.29265976 CNP0048359 C24H40O4 57.0692:[C4H8]+H+;71.0845:[C5H10]+H+;72.089:[C5H10+H]+H+;85.1017:[C6H12]+H+;95.085:[C7H12-H]+;111.0447:[C6H8O2-H]+;113.1328:[C8H16]+H+;114.1363:[C8H16+H]+H+;137.1324:[C10H18-H]+;151.1476:[C11H19]+;168.0372:[C8H10O4-2H]+;169.0394:[C8H10O4-H]+;281.1721:[C16H24O4]+H+;282.175:[C16H24O4+H]+H+;347.2255:[C21H33O4-2H]+;349.2628:[C22H37O3]+;363.2868:[C23H37O3+H]+H+ UHFFFAOYSA ONDXWSUWCKBLNR 100.80249011615123 57.0692_7.5;71.0845_32.1;72.089_7.1;85.1017_11.1;95.085_15.0;111.0447_8.0;113.1328_33.9;114.1363_15.3;137.1324_7.1;151.1476_7.1;168.0372_66.0;169.0394_21.4;281.1721_137.4;282.175_21.4;347.2255_19.6;349.2628_7.7;363.2868_23.2 17 38 1534 1534_CNP0048359 0.6412839062589376 0.4939551800079556 InChI=1S/C24H40O4/c1-17(11-12-20-18(2)10-8-14-23(20,4)5)9-7-15-24(6)16-13-21(27-28-24)19(3)22(25)26/h9,19,21H,7-8,10-16H2,1-6H3,(H,25,26) 696.0;954.0;696.0;796.0;1060.0;696.0;1156.0;796.0;1244.0;954.0;1060.0;348.0;348.0;960.0;960.0;1168.0;1244.0;1202.0 2 57.0692:[C]([C])([C])[C];71.0845:[C]([C])[C]([C])[C];72.089:[C]([C])[C]([C])[C];85.1017:[C][C][C][C]([C])[C];89.0588:[C]([C])[C]([C])O[O];95.085:[C]([C][C])=C([C])[C][C];105.071:[C]([C]C([C])=[C])[C]=[C][C];111.0447:[C][C][C]([C]([C])[C]=O)[O];113.1328:[C]([C][C][C]([C])[C])[C][C];137.1324:[C]1[C][C]C([C])([C])C([C])=C1[C];151.1476:[C]1[C][C]C([C])([C])C([C][C])=C1[C];281.1721:[C]([C][C]C1([C])[C][C][C]([C]([C])C(=O)[O])OO1)=C([C])[C][C][C];282.175:[C]([C][C]C1([C])[C][C][C]([C]([C])C(=O)[O])OO1)=C([C])[C][C][C];289.2894:[C]([C][C][C]([C])[C][C][C])=C([C])[C][C]C1=C([C])[C][C][C]C1([C])[C];347.2255:[C]([C][C][C]([C])OO[C][C]([C])C(=O)[O])=[C][C][C]C1=C([C])[C][C][C]C1([C])[C];349.2628:[C]([C][C]C([C])([C][C][C][C]([C])C(=O)[O])[O])=C([C])[C][C]C(=C([C])[C])[C]([C])[C];363.2868:[C]([C][C]C([C])([C][C][C][C]([C])C(=O)[O])[O])=[C][C][C]C1=C([C])[C][C][C]C1([C])[C];367.2699:[C]([C][C]C1([C])[C][C][C]([C]([C])C(=O)[O])OO1)=C([C])[C][C][C]C([C])([C])[C][C][C] 392.29265976 CNP0389401 C24H40O4 57.0692:[C4H8]+H+;71.0845:[C5H10]+H+;72.089:[C5H10+H]+H+;85.1017:[C6H12]+H+;89.0588:[C4H7O2+H]+H+;95.085:[C7H12-H]+;105.071:[C8H11-2H]+;111.0447:[C6H8O2-H]+;113.1328:[C8H15+H]+H+;137.1324:[C10H17]+;151.1476:[C11H19]+;281.1721:[C16H25O4]+;282.175:[C16H25O4]+H+;289.2894:[C21H35+H]+H+;347.2255:[C21H33O4-2H]+;349.2628:[C22H36O3]+H+;363.2868:[C23H37O3+H]+H+;367.2699:[C22H37O4+H]+H+ UHFFFAOYSA ZJKZMXQQSDVDLA 99.18625463321231 57.0692_7.5;71.0845_32.1;72.089_7.1;85.1017_11.1;89.0588_7.1;95.085_15.0;105.071_11.1;111.0447_8.0;113.1328_33.9;137.1324_7.1;151.1476_7.1;281.1721_137.4;282.175_21.4;289.2894_8.4;347.2255_19.6;349.2628_7.7;363.2868_23.2;367.2699_16.6 18 38 1534 1534_CNP0389401 0.6021051912503697 0.4702851982300033 InChI=1S/C24H40O4/c1-16-8-7-9-20-23(16,5)13-10-17(2)24(20,6)15-14-22(4)12-11-19(27-28-22)18(3)21(25)26/h17-20H,1,7-15H2,2-6H3,(H,25,26) 696.0;954.0;1144.0;1244.0;696.0;1144.0;1156.0;1244.0;1144.0;1244.0;954.0;1144.0;1244.0;696.0;1044.0;1592.0;1492.0;1168.0;1244.0;1056.0 2 57.0692:[C][C][C][C];71.0845:[C]([C])[C]([C])[C];72.089:[C]([C])[C]([C])[C];85.1017:[C]([C])([C])[C]([C])[C];89.0588:C([C])([C])([C])O[O];91.0546:[C]1[C][C][C][C]C1=[C];95.085:[C]1[C][C][C][C]C1=[C];105.071:[C]1[C][C][C][C]([C])C1=[C];111.0447:[C][C][C]([C]([C])[C]=O)[O];113.1328:[C][C][C]([C])[C]([C])[C][C];114.1363:[C][C][C]([C])[C]([C])[C][C];137.1324:[C]1[C][C][C]C([C])([C][C])C1=[C];151.1476:[C]([C])[C]1[C]([C])[C][C][C]([C])[C]1[C];281.1721:[C]1[C][C]([C]([C])C(=O)[O])OOC1([C])[C][C]C([C])([C][C])[C][C];282.175:[C]1[C][C]([C]([C])C(=O)[O])OOC1([C])[C][C]C([C])([C][C])[C][C];289.2894:[C]1[C][C][C]2C([C])([C][C][C]([C])C2([C])[C][C][C]([C])[C][C][C])C1=[C];347.2255:[C]1[C][C][C]([C]([C])C1=[C])C([C])([C][C]C2([C])[C][C][C]([C]([C])C(=O)[O])OO2)[C];349.2628:[C][C][C][C]1[C]([C])[C][C][C]([C])C1([C])[C][C]C2([C])[C][C][C]([C]([C])[C]=O)OO2;363.2868:[C]1[C][C][C]2C([C])([C][C][C]C2([C])[C][C]C([C])([C][C][C][C]([C])C(=O)[O])[O])C1=[C];367.2699:[C][C][C][C]1[C]([C])[C][C][C]([C])C1([C])[C][C]C2([C])[C][C][C]([C]([C])C(=O)[O])OO2 392.29265976 CNP0266275 C24H40O4 57.0692:[C4H8]+H+;71.0845:[C5H9+H]+H+;72.089:[C5H9+2H]+H+;85.1017:[C6H11+H]+H+;89.0588:[C4H7O2+H]+H+;91.0546:[C7H9-2H]+;95.085:[C7H9+H]+H+;105.071:[C8H11-2H]+;111.0447:[C6H8O2-H]+;113.1328:[C8H15+H]+H+;114.1363:[C8H15+2H]+H+;137.1324:[C10H16]+H+;151.1476:[C11H19]+;281.1721:[C16H27O4-2H]+;282.175:[C16H27O4-H]+;289.2894:[C21H35+H]+H+;347.2255:[C21H33O4-2H]+;349.2628:[C22H36O3]+H+;363.2868:[C23H37O3+H]+H+;367.2699:[C22H38O4]+H+ UHFFFAOYSA SQNNYRWDFNZPBJ 94.43331968119166 57.0692_7.5;71.0845_32.1;72.089_7.1;85.1017_11.1;89.0588_7.1;91.0546_9.5;95.085_15.0;105.071_11.1;111.0447_8.0;113.1328_33.9;114.1363_15.3;137.1324_7.1;151.1476_7.1;281.1721_137.4;282.175_21.4;289.2894_8.4;347.2255_19.6;349.2628_7.7;363.2868_23.2;367.2699_16.6 20 38 1534 1534_CNP0266275 0.5968089595300669 0.4644354445247084 InChI=1S/C24H40O4/c1-16-9-10-18-19(8-7-12-22(18,3)4)24(16,6)15-14-23(5)13-11-20(27-28-23)17(2)21(25)26/h8,16-18,20H,7,9-15H2,1-6H3,(H,25,26) 696.0;954.0;696.0;796.0;1060.0;1060.0;1156.0;1244.0;1144.0;1244.0;954.0;1144.0;1244.0;696.0;1144.0;1392.0;1392.0;1168.0;1244.0;1202.0 2 57.0692:[C]([C])([C])[C];71.0845:[C]([C])[C]([C])[C];72.089:[C]([C])[C]([C])[C];85.1017:[C][C][C][C]([C])[C];89.0588:C([C])([C])([C])O[O];91.0546:[C]=1[C][C][C]([C])[C][C]1;95.085:[C]=1[C][C][C]([C])[C][C]1;105.071:[C]=1[C][C][C]([C])[C]([C])[C]1;111.0447:[C][C][C]([C]([C])[C]=O)[O];113.1328:[C][C][C]([C])[C]([C])[C][C];114.1363:[C][C][C]([C])[C]([C])[C][C];137.1324:[C]=1[C][C]C([C])([C])[C]([C][C])[C]1;151.1476:[C]=1[C][C]C([C])([C])[C]C1[C]([C])[C];281.1721:[C]1[C][C]([C]([C])C(=O)[O])OOC1([C])[C][C]C([C])([C][C])[C]=[C];282.175:[C]1[C][C]([C]([C])C(=O)[O])OOC1([C])[C][C]C([C])([C][C])[C]=[C];289.2894:[C]=1[C][C]C([C])([C])[C]2[C][C][C]([C])C([C])([C][C][C]([C])[C][C][C])C12;347.2255:[C]=1[C][C]C([C])([C])[C]C1C([C])([C][C]C2([C])[C][C][C]([C]([C])C(=O)[O])OO2)[C];349.2628:[C]1[C][C]([C])C([C])([C][C]C([C])([C][C][C][C]([C])C(=O)[O])[O])C(=[C])[C]1[C]([C])[C];363.2868:[C]=1[C][C]C([C])([C])[C]2[C][C][C]C([C])([C][C]C([C])([C][C][C][C]([C])C(=O)[O])[O])C12;367.2699:[C]1[C][C]([C])C([C])([C][C]C2([C])[C][C][C]([C]([C])C(=O)[O])OO2)[C][C]1C([C])([C])[C] 392.29265976 CNP0158047 C24H40O4 57.0692:[C4H8]+H+;71.0845:[C5H10]+H+;72.089:[C5H10+H]+H+;85.1017:[C6H11+H]+H+;89.0588:[C4H7O2+H]+H+;91.0546:[C7H9-2H]+;95.085:[C7H9+H]+H+;105.071:[C8H11-2H]+;111.0447:[C6H8O2-H]+;113.1328:[C8H15+H]+H+;114.1363:[C8H15+2H]+H+;137.1324:[C10H16]+H+;151.1476:[C11H17+H]+H+;281.1721:[C16H25O4]+;282.175:[C16H25O4]+H+;289.2894:[C21H35+H]+H+;347.2255:[C21H33O4-2H]+;349.2628:[C22H36O3]+H+;363.2868:[C23H37O3+H]+H+;367.2699:[C22H37O4+H]+H+ UHFFFAOYSA GDGRBTCRWIRALV 93.258688491889 57.0692_7.5;71.0845_32.1;72.089_7.1;85.1017_11.1;89.0588_7.1;91.0546_9.5;95.085_15.0;105.071_11.1;111.0447_8.0;113.1328_33.9;114.1363_15.3;137.1324_7.1;151.1476_7.1;281.1721_137.4;282.175_21.4;289.2894_8.4;347.2255_19.6;349.2628_7.7;363.2868_23.2;367.2699_16.6 20 38 1534 1534_CNP0158047 0.5917044880428529 0.4619945069753187 InChI=1S/C24H40O4/c1-15(2)14-28-22-21(27)18(5)23(6,12-11-16(3)13-20(25)26)19-10-8-9-17(4)24(19,22)7/h9,15-16,18-19,22H,8,10-14H2,1-7H3,(H,25,26) 360.0;796.0;696.0;796.0;1060.0;1144.0;448.0;1244.0;1044.0;1144.0;1244.0;1144.0;1144.0;1044.0;1044.0;1244.0;1044.0 2 57.0692:[C]([C])([C])[C];71.0845:[C][C][C]([C])[C];72.089:[C][C][C]([C])[C];85.1017:[C]([C])[C]([C])[C][C];89.0588:[C]([C])[C]C(=O)[O];91.0546:[C]=1[C][C][C][C]([C])[C]1;95.085:[C]([C][C])=C([C])[C][C];113.1328:[C]([C][C][C])[C]([C])[C][C];114.1363:[C]([C][C][C])[C]([C])[C][C];137.1324:[C]=1[C][C][C]([C][C])[C]([C])C1[C];151.1476:[C]=1[C][C][C]([C]([C])[C])[C]([C])C1[C];281.1721:[C]([C][C]([C])[C]C(=O)[O])C1([C])[C]([C])C([C]([C]([C])[C]1)O[C])=O;282.175:[C]([C][C]([C])[C]C(=O)[O])C1([C])[C]([C])C([C]([C]([C])[C]1)O[C])=O;347.2255:[C]=1[C][C][C]([C]([C])[C][C][C]([C])[C]C(=O)[O])C([C])(C1[C])[C]([C]=O)O[C][C][C];349.2628:[C]=1[C][C][C](C([C])([C][C][C]([C])[C]C(=O)[O])[C][C])C([C])(C1[C])[C]O[C][C][C];363.2868:[C]=1[C][C][C](C([C])([C][C][C]([C])[C]C(=O)[O])[C][C])C([C])(C1[C])[C]O[C][C]([C])[C];367.2699:[C]([C][C]([C])[C]C(=O)[O])C1([C])[C]([C])C([C](C([C])([C][C])[C]1[C])O[C][C]([C])[C])=O 392.29265976 CNP0227019 C24H40O4 57.0692:[C4H9]+;71.0845:[C5H10]+H+;72.089:[C5H10+H]+H+;85.1017:[C6H11+H]+H+;89.0588:[C4H7O2+H]+H+;91.0546:[C7H9-2H]+;95.085:[C7H11]+;113.1328:[C8H15+H]+H+;114.1363:[C8H15+2H]+H+;137.1324:[C10H15+H]+H+;151.1476:[C11H17+H]+H+;281.1721:[C16H25O4]+;282.175:[C16H25O4]+H+;347.2255:[C21H33O4-2H]+;349.2628:[C22H37O3]+;363.2868:[C23H40O3-H]+;367.2699:[C22H37O4+H]+H+ UHFFFAOYSA WVWFKERWMCGXGZ 92.76854796271458 57.0692_7.5;71.0845_32.1;72.089_7.1;85.1017_11.1;89.0588_7.1;91.0546_9.5;95.085_15.0;113.1328_33.9;114.1363_15.3;137.1324_7.1;151.1476_7.1;281.1721_137.4;282.175_21.4;347.2255_19.6;349.2628_7.7;363.2868_23.2;367.2699_16.6 17 38 1534 1534_CNP0227019 0.630182962107631 0.455640908986451 InChI=1S/C24H40O4/c1-16-8-9-20-22(3,4)12-7-13-24(20,6)18(16)10-14-23(5)15-11-19(27-28-23)17(2)21(25)26/h17,19-20H,7-15H2,1-6H3,(H,25,26) 696.0;954.0;696.0;796.0;1060.0;696.0;1156.0;1044.0;1244.0;954.0;1492.0;796.0;796.0;1392.0;1392.0;1168.0;1244.0;1202.0 2 57.0692:[C]([C])([C])[C];71.0845:[C]([C])[C]([C])[C];72.089:[C]([C])[C]([C])[C];85.1017:[C]([C][C])[C]([C])[C];89.0588:C([C])([C])([C])O[O];95.085:[C][C]C([C])=[C][C][C];105.071:[C]1[C]C([C])=[C][C]([C])[C]1;111.0447:[C][C][C]([C]([C])[C]=O)[O];113.1328:[C]([C][C])C([C])([C])[C][C];137.1324:[C]1[C][C][C]([C])[C]([C])C1([C])[C];151.1476:[C]([C])[C]1C([C])([C])[C][C][C][C]1[C];281.1721:[C]([C]C(=C([C])[C])[C][C])C([C])([C])OO[C]([C])[C]([C])C(=O)[O];282.175:[C]([C]C(=C([C])[C])[C][C])C([C])([C])OO[C]([C])[C]([C])C(=O)[O];289.2894:[C]1[C]C([C])=C([C][C][C]([C])[C][C][C])C2([C])[C][C][C]C([C])([C])[C]12;347.2255:[C]1[C][C]C([C])(C([C][C]C2([C])[C][C][C]([C]([C])C(=O)[O])OO2)=[C])[C]C1([C])[C];349.2628:[C]1[C]C([C])=C([C][C]C([C])([C][C][C][C]([C])C(=O)[O])[O])[C]([C])[C]1C([C])([C])[C];363.2868:[C]1[C][C]=C([C][C]C([C])([C][C][C][C]([C])C(=O)[O])[O])C2([C])[C][C][C]C([C])([C])[C]12;367.2699:[C]([C])[C]1C([C])([C])[C][C][C]C1([C])[C][C][C]C2([C])[C][C][C]([C]([C])C(=O)[O])OO2 392.29265976 CNP0290581 C24H40O4 57.0692:[C4H8]+H+;71.0845:[C5H10]+H+;72.089:[C5H10+H]+H+;85.1017:[C6H12]+H+;89.0588:[C4H7O2+H]+H+;95.085:[C7H11]+;105.071:[C8H11-2H]+;111.0447:[C6H8O2-H]+;113.1328:[C8H15+H]+H+;137.1324:[C10H18-H]+;151.1476:[C11H20-H]+;281.1721:[C16H25O4]+;282.175:[C16H25O4]+H+;289.2894:[C21H35+H]+H+;347.2255:[C21H33O4-2H]+;349.2628:[C22H36O3]+H+;363.2868:[C23H37O3+H]+H+;367.2699:[C22H37O4+H]+H+ UHFFFAOYSA JEKNAOQKJDUVOS 91.49274478569204 57.0692_7.5;71.0845_32.1;72.089_7.1;85.1017_11.1;89.0588_7.1;95.085_15.0;105.071_11.1;111.0447_8.0;113.1328_33.9;137.1324_7.1;151.1476_7.1;281.1721_137.4;282.175_21.4;289.2894_8.4;347.2255_19.6;349.2628_7.7;363.2868_23.2;367.2699_16.6 18 38 1534 1534_CNP0290581 0.5878266221641876 0.4549574622199801 InChI=1S/C24H40O4/c1-16-8-7-9-20-23(16,5)13-10-17(2)24(20,6)15-14-22(4)12-11-19(27-28-22)18(3)21(25)26/h8,17-20H,7,9-15H2,1-6H3,(H,25,26) 696.0;954.0;1144.0;1244.0;1060.0;1144.0;1156.0;1244.0;1144.0;1244.0;954.0;1144.0;1244.0;696.0;1044.0;1592.0;1492.0;1168.0;1244.0;1202.0 2 57.0692:[C][C][C][C];71.0845:[C]([C])[C]([C])[C];72.089:[C]([C])[C]([C])[C];85.1017:[C]([C])([C])[C]([C])[C];89.0588:C([C])([C])([C])O[O];91.0546:[C]=1[C][C][C][C]([C])[C]1;95.085:[C]=1[C][C][C][C]([C])[C]1;105.071:[C]=1[C][C][C]C([C])([C])[C]1;111.0447:[C][C][C]([C]([C])[C]=O)[O];113.1328:[C][C][C]([C])[C]([C])[C][C];114.1363:[C][C][C]([C])[C]([C])[C][C];137.1324:[C]=1[C][C][C]C([C])([C][C])C1[C];151.1476:[C]([C])[C]1[C]([C])[C][C][C]([C])[C]1[C];281.1721:[C]1[C][C]([C]([C])C(=O)[O])OOC1([C])[C][C]C([C])([C][C])[C][C];282.175:[C]1[C][C]([C]([C])C(=O)[O])OOC1([C])[C][C]C([C])([C][C])[C][C];289.2894:[C]=1[C][C][C]2C([C])([C][C][C]([C])C2([C])[C][C][C]([C])[C][C][C])C1[C];347.2255:[C]=1[C][C][C]([C]([C])[C]1)C([C])([C][C]C2([C])[C][C][C]([C]([C])C(=O)[O])OO2)[C][C];349.2628:[C]([C][C][C]([C])C(=O)[O])C([C])([C][C]C1([C])[C]([C])[C][C]C([C])(C([C])=[C])[C]1)[O];363.2868:[C]=1[C][C][C]2C([C])([C][C][C]([C])C2([C])[C][C]C([C])([C][C][C][C]([C])C(=O)[O])[O])[C]1;367.2699:[C]1[C][C]([C]([C])C(=O)[O])OOC1([C])[C][C]C2([C])[C]([C])[C][C]C([C])([C][C])[C]2[C] 392.29265976 CNP0436208 C24H40O4 57.0692:[C4H8]+H+;71.0845:[C5H9+H]+H+;72.089:[C5H9+2H]+H+;85.1017:[C6H11+H]+H+;89.0588:[C4H7O2+H]+H+;91.0546:[C7H9-2H]+;95.085:[C7H9+H]+H+;105.071:[C8H11-2H]+;111.0447:[C6H8O2-H]+;113.1328:[C8H15+H]+H+;114.1363:[C8H15+2H]+H+;137.1324:[C10H16]+H+;151.1476:[C11H19]+;281.1721:[C16H27O4-2H]+;282.175:[C16H27O4-H]+;289.2894:[C21H35+H]+H+;347.2255:[C21H33O4-2H]+;349.2628:[C22H36O3]+H+;363.2868:[C23H37O3+H]+H+;367.2699:[C22H37O4+H]+H+ UHFFFAOYSA YMMBPFZNBXIXNF 91.35550859959449 57.0692_7.5;71.0845_32.1;72.089_7.1;85.1017_11.1;89.0588_7.1;91.0546_9.5;95.085_15.0;105.071_11.1;111.0447_8.0;113.1328_33.9;114.1363_15.3;137.1324_7.1;151.1476_7.1;281.1721_137.4;282.175_21.4;289.2894_8.4;347.2255_19.6;349.2628_7.7;363.2868_23.2;367.2699_16.6 20 38 1534 1534_CNP0436208 0.5891135431001427 0.4549496412585358 InChI=1S/C24H40O4/c1-16-8-9-20-22(3,4)12-7-13-24(20,6)18(16)10-14-23(5)15-11-19(27-28-23)17(2)21(25)26/h8,17-20H,7,9-15H2,1-6H3,(H,25,26) 696.0;954.0;696.0;796.0;1060.0;696.0;1156.0;1044.0;1244.0;954.0;1492.0;796.0;960.0;1392.0;1392.0;1168.0;1244.0;1202.0 2 57.0692:[C]([C])([C])[C];71.0845:[C]([C])[C]([C])[C];72.089:[C]([C])[C]([C])[C];85.1017:[C]([C][C])[C]([C])[C];89.0588:C([C])([C])([C])O[O];95.085:[C][C]=C([C])[C][C][C];105.071:[C]1[C]=C([C])[C][C]([C])[C]1;111.0447:[C][C][C]([C]([C])[C]=O)[O];113.1328:[C]([C][C])C([C])([C])[C][C];137.1324:[C]1[C][C][C]([C])[C]([C])C1([C])[C];151.1476:[C]([C])[C]1C([C])([C])[C][C][C][C]1[C];281.1721:[C]([C][C](C([C])=[C])[C][C])C([C])([C])OO[C]([C])[C]([C])C(=O)[O];282.175:[C]([C][C](C([C])=[C])[C][C])C([C])([C])OO[C]([C])[C]([C])C(=O)[O];289.2894:[C]1[C]=C([C])[C]([C][C][C]([C])[C][C][C])C2([C])[C][C][C]C([C])([C])[C]12;347.2255:[C]1[C]=[C][C]([C][C][C]([C])OO[C][C]([C])C(=O)[O])C2([C])[C][C][C]C([C])([C])[C]12;349.2628:[C]1[C]=C([C])[C]([C][C]C([C])([C][C][C][C]([C])C(=O)[O])[O])[C]([C])[C]1C([C])([C])[C];363.2868:[C]1[C]=[C][C]([C][C]C([C])([C][C][C][C]([C])C(=O)[O])[O])C2([C])[C][C][C]C([C])([C])[C]12;367.2699:[C]([C])[C]1C([C])([C])[C][C][C]C1([C])[C][C][C]C2([C])[C][C][C]([C]([C])C(=O)[O])OO2 392.29265976 CNP0434075 C24H40O4 57.0692:[C4H8]+H+;71.0845:[C5H10]+H+;72.089:[C5H10+H]+H+;85.1017:[C6H12]+H+;89.0588:[C4H7O2+H]+H+;95.085:[C7H11]+;105.071:[C8H11-2H]+;111.0447:[C6H8O2-H]+;113.1328:[C8H15+H]+H+;137.1324:[C10H18-H]+;151.1476:[C11H19]+;281.1721:[C16H25O4]+;282.175:[C16H25O4]+H+;289.2894:[C21H35+H]+H+;347.2255:[C21H33O4-2H]+;349.2628:[C22H36O3]+H+;363.2868:[C23H37O3+H]+H+;367.2699:[C22H37O4+H]+H+ UHFFFAOYSA SMLFTANGNKPQHM 91.35393814967374 57.0692_7.5;71.0845_32.1;72.089_7.1;85.1017_11.1;89.0588_7.1;95.085_15.0;105.071_11.1;111.0447_8.0;113.1328_33.9;137.1324_7.1;151.1476_7.1;281.1721_137.4;282.175_21.4;289.2894_8.4;347.2255_19.6;349.2628_7.7;363.2868_23.2;367.2699_16.6 18 38 1534 1534_CNP0434075 0.5883079797963452 0.4510836076616858 InChI=1S/C24H40O4/c1-17(12-15-27-18(2)25)8-10-21-20(16-28-19(3)26)9-11-22-23(4,5)13-7-14-24(21,22)6/h9,17,21-22H,7-8,10-16H2,1-6H3 696.0;1191.0;696.0;796.0;1060.0;696.0;448.0;1256.0;796.0;1144.0;1856.0;796.0;960.0;1392.0;1392.0;1244.0;360.0 2 57.0692:[C]([C])([C])[C];71.0845:[C]([C])[C]([C])[C];72.089:[C]([C])[C]([C])[C];85.1017:[C]([C][C])[C]([C])[C];89.0588:[C]([C])OC([C])=O;95.085:[C]([C][C]([C])[C][C])[C];111.0447:[C][C]=[C][C]OC([C])=O;113.1328:[C]([C][C][C][C])[C]([C])[C];114.1363:[C]([C][C])C([C])([C])[C][C];137.1324:[C]1[C][C][C]([C])[C]([C])C1([C])[C];151.1476:[C]([C])[C]1C([C])([C])[C][C][C][C]1[C];281.1721:[C]([C][C]([C])[C][C]OC([C])=O)[C](C(=[C])[C]OC([C])=O)[C][C];282.175:[C]([C][C]([C])[C][C]OC([C])=O)[C](C(=[C])[C]OC([C])=O)[C][C];347.2255:[C]([C][C][C][C]OC([C])=O)[C]1C(=[C][C][C](C([C])([C])[C])[C]1[C])[C]OC([C])=O;349.2628:[C]([C][C]([C])[C][C][O])[C]1C(=[C][C][C]2C([C])([C])[C][C][C]C12[C])[C]OC([C])=O;363.2868:[C]([C][C][C][C]O[C][C])[C]1C(=[C][C][C]2C([C])([C])[C][C][C]C12[C])[C]OC([C])=O;367.2699:[C]([C][C]([C])[C][C]OC([C])=O)[C]([C][C]OC([C])=O)C1([C])[C][C][C]C([C])([C])[C]1 392.29265976 CNP0294037 C24H40O4 57.0692:[C4H8]+H+;71.0845:[C5H10]+H+;72.089:[C5H10+H]+H+;85.1017:[C6H12]+H+;89.0588:[C4H7O2+H]+H+;95.085:[C7H13-2H]+;111.0447:[C6H8O2-H]+;113.1328:[C8H15+H]+H+;114.1363:[C8H15+2H]+H+;137.1324:[C10H18-H]+;151.1476:[C11H19]+;281.1721:[C16H25O4]+;282.175:[C16H25O4]+H+;347.2255:[C21H33O4-2H]+;349.2628:[C22H37O3]+;363.2868:[C23H37O3+H]+H+;367.2699:[C22H37O4+H]+H+ UHFFFAOYSA ZAKJTZJJYMUSBB 90.57763817696863 57.0692_7.5;71.0845_32.1;72.089_7.1;85.1017_11.1;89.0588_7.1;95.085_15.0;111.0447_8.0;113.1328_33.9;114.1363_15.3;137.1324_7.1;151.1476_7.1;281.1721_137.4;282.175_21.4;347.2255_19.6;349.2628_7.7;363.2868_23.2;367.2699_16.6 17 38 1534 1534_CNP0294037 0.6464466507444679 0.4509247292958986 InChI=1S/C24H40O4/c1-17-8-11-22-23(4,5)13-7-14-24(22,6)21(17)10-9-20(16-28-19(3)26)12-15-27-18(2)25/h8,20-22H,7,9-16H2,1-6H3 696.0;1191.0;696.0;796.0;1060.0;696.0;448.0;1044.0;1244.0;1144.0;1856.0;796.0;960.0;1392.0;1392.0;1244.0;360.0 2 57.0692:[C]([C])([C])[C];71.0845:[C]([C])[C]([C])[C];72.089:[C]([C])[C]([C])[C];85.1017:[C]([C][C])[C]([C])[C];89.0588:[C]([C])OC([C])=O;95.085:[C]([C])[C]C([C])=[C][C];105.071:[C]1[C]=C([C])[C][C]([C])[C]1;113.1328:[C]([C][C][C][C])[C]([C])[C];114.1363:[C]([C][C])C([C])([C])[C][C];137.1324:[C]1[C][C][C]([C])[C]([C])C1([C])[C];151.1476:[C]([C])[C]1C([C])([C])[C][C][C][C]1[C];281.1721:[C]([C][C]([C][C]OC([C])=O)[C]OC([C])=O)[C](C([C])=[C])[C][C];282.175:[C]([C][C]([C][C]OC([C])=O)[C]OC([C])=O)[C](C([C])=[C])[C][C];347.2255:[C]([C][C]([C][C]OC([C])=O)[C]OC([C])=O)[C]1[C]=[C][C][C](C([C])([C])[C])[C]1[C];349.2628:[C]([C][C]([C][C][O])[C]OC([C])=O)[C]1C([C])=[C][C][C]2C([C])([C])[C][C][C]C12[C];363.2868:[C]([C][C]([C][C]O[C][C])[C]OC([C])=O)[C]1[C]=[C][C][C]2C([C])([C])[C][C][C]C12[C];367.2699:[C]([C][C]([C][C]OC([C])=O)[C]OC([C])=O)[C]C1([C])[C][C][C]C([C])([C])[C]1[C][C] 392.29265976 CNP0195717 C24H40O4 57.0692:[C4H8]+H+;71.0845:[C5H10]+H+;72.089:[C5H10+H]+H+;85.1017:[C6H12]+H+;89.0588:[C4H7O2+H]+H+;95.085:[C7H11]+;105.071:[C8H11-2H]+;113.1328:[C8H15+H]+H+;114.1363:[C8H15+2H]+H+;137.1324:[C10H18-H]+;151.1476:[C11H19]+;281.1721:[C16H25O4]+;282.175:[C16H25O4]+H+;347.2255:[C21H33O4-2H]+;349.2628:[C22H37O3]+;363.2868:[C23H37O3+H]+H+;367.2699:[C22H37O4+H]+H+ UHFFFAOYSA DGIGQFYJZSWFDB 90.54573538359288 57.0692_7.5;71.0845_32.1;72.089_7.1;85.1017_11.1;89.0588_7.1;95.085_15.0;105.071_11.1;113.1328_33.9;114.1363_15.3;137.1324_7.1;151.1476_7.1;281.1721_137.4;282.175_21.4;347.2255_19.6;349.2628_7.7;363.2868_23.2;367.2699_16.6 17 38 1534 1534_CNP0195717 0.6588295547283792 0.4508117698221398 InChI=1S/C24H40O4/c1-18(2)10-7-11-19(3)12-8-13-20(4)14-9-16-24(6)17-15-22(27-28-24)21(5)23(25)26/h10,12,14,21-22H,7-9,11,13,15-17H2,1-6H3,(H,25,26) 448.0;954.0;448.0;1256.0;448.0;1156.0;796.0;954.0;348.0;348.0;712.0;612.0;1168.0;1244.0;1256.0 2 57.0692:C([C])([C])=[C];71.0845:[C]([C])=C([C])[C];72.089:[C]([C])[C]([C])[C];85.1017:[C]([C][C])=C([C])[C];89.0588:[C]([C])[C]([C])O[O];95.085:[C]([C])C([C])=[C][C][C];111.0447:[C][C][C]([C]([C])[C]=O)[O];137.1324:[C]([C][C]C([C])=[C][C])=C([C])[C];151.1476:[C]([C][C]C([C])=[C][C][C])=C([C])[C];281.1721:[C][C][C]C([C])=[C][C][C]C1([C])[C][C][C]([C]([C])C(=O)[O])OO1;282.175:[C][C][C]C([C])=[C][C][C]C1([C])[C][C][C]([C]([C])C(=O)[O])OO1;289.2894:[C]([C][C]C([C])=[C][C][C]C([C])=[C][C][C][C]([C])[C][C][C])=C([C])[C];347.2255:[C]([C][C]C([C])=[C][C][C]C([C])=[C][C][C][C]([C])OO[C][C]([C])C(=O)[O])=[C][C];349.2628:[C]([C][C]C([C])=[C][C][C]C([C])=[C][C][C][C]([C])OO[C][C]([C])[C]=O)=C([C])[C];363.2868:[C]([C][C]C([C])=[C][C][C]C([C])=[C][C][C]C([C])([C][C][C][C]([C])C(=O)[O])[O])=[C][C] 392.29265976 CNP0179915 C24H40O4 57.0692:[C4H7+H]+H+;71.0845:[C5H9+H]+H+;72.089:[C5H9+2H]+H+;85.1017:[C6H11+H]+H+;89.0588:[C4H7O2+H]+H+;95.085:[C7H12-H]+;111.0447:[C6H8O2-H]+;137.1324:[C10H17]+;151.1476:[C11H19]+;281.1721:[C16H26O4-H]+;282.175:[C16H26O4]+;289.2894:[C21H35+H]+H+;347.2255:[C21H33O4-2H]+;349.2628:[C22H34O3+2H]+H+;363.2868:[C23H37O3+H]+H+ UHFFFAOYSA CJMCHLFTZMZUPT 90.52305310880168 57.0692_7.5;71.0845_32.1;72.089_7.1;85.1017_11.1;89.0588_7.1;95.085_15.0;111.0447_8.0;137.1324_7.1;151.1476_7.1;281.1721_137.4;282.175_21.4;289.2894_8.4;347.2255_19.6;349.2628_7.7;363.2868_23.2 15 38 1534 1534_CNP0179915 0.5859676704356811 0.4454981058949604 InChI=1S/C24H40O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(2)21-24(3,28-27-23)20-22(25)26-4/h6-11H,5,12-21H2,1-4H3 448.0;954.0;696.0;796.0;696.0;1156.0;796.0;612.0;796.0;696.0;796.0;448.0;448.0;1160.0;1060.0;1168.0;796.0;954.0 2 57.0692:[C]([C])[C]=[C];71.0845:[C]([C])[C][C][C];72.089:[C]([C])[C][C][C];85.1017:[C]([C])[C][C][C][C];89.0588:[C]([C])[C]([C])O[O];91.0546:[C]([C])=[C][C]=[C][C]=[C];95.085:[C]([C])[C]=[C][C]=[C][C];105.071:[C]([C])=[C][C]=[C][C]=[C][C];113.1328:[C]([C])[C][C][C][C][C][C];114.1363:[C]([C])[C][C][C][C][C][C];137.1324:[C]([C])[C]=[C][C]=[C][C]=[C][C][C];151.1476:[C]([C])[C]=[C][C]=[C][C]=[C][C][C][C];281.1721:[C]([C])[C][C][C][C][C][C][C][C]1[C]C([C])([C]C(=O)O[C])OO1;282.175:[C]([C])[C][C][C][C][C][C][C][C]1[C]C([C])([C]C(=O)O[C])OO1;289.2894:[C]([C])[C]=[C][C]=[C][C]=[C][C][C][C][C][C][C][C][C][C]([C])[C][C][C];347.2255:[C](=[C])[C]=[C][C]=[C][C][C][C][C][C][C][C][C][C]1[C]C([C])([C]C(=O)O[C])OO1;349.2628:[C](=[C])[C]=[C][C]=[C][C][C][C][C][C][C][C][C][C]([C])[C]C([C])([C]C(=O)O[C])[O];363.2868:[C]([C])=[C][C]=[C][C]=[C][C][C][C][C][C][C][C][C][C]([C])[C]C([C])([C]C(=O)O[C])[O] 392.29265976 CNP0300022 C24H40O4 57.0692:[C4H7+H]+H+;71.0845:[C5H10]+H+;72.089:[C5H10+H]+H+;85.1017:[C6H12]+H+;89.0588:[C4H7O2+H]+H+;91.0546:[C7H8-H]+;95.085:[C7H10]+H+;105.071:[C8H10-H]+;113.1328:[C8H16]+H+;114.1363:[C8H16+H]+H+;137.1324:[C10H15+H]+H+;151.1476:[C11H17+H]+H+;281.1721:[C16H27O4-2H]+;282.175:[C16H27O4-H]+;289.2894:[C21H35+H]+H+;347.2255:[C21H32O4-H]+;349.2628:[C22H35O3+H]+H+;363.2868:[C23H37O3+H]+H+ UHFFFAOYSA KQFXTDFWOPMDIE 89.45606880608004 57.0692_7.5;71.0845_32.1;72.089_7.1;85.1017_11.1;89.0588_7.1;91.0546_9.5;95.085_15.0;105.071_11.1;113.1328_33.9;114.1363_15.3;137.1324_7.1;151.1476_7.1;281.1721_137.4;282.175_21.4;289.2894_8.4;347.2255_19.6;349.2628_7.7;363.2868_23.2 18 38 1534 1534_CNP0300022 0.5939872209042444 0.4392129511445302 InChI=1S/C24H40O4/c1-16(13-15-27-18(3)25)8-10-20-17(2)9-11-21-23(5,6)22(28-19(4)26)12-14-24(20,21)7/h9,16,20-22H,8,10-15H2,1-7H3 696.0;1191.0;696.0;796.0;1060.0;708.0;448.0;1044.0;1244.0;1244.0;1508.0;1044.0;1056.0;1592.0;1492.0;1244.0;360.0 2 57.0692:[C]([C])([C])[C];71.0845:[C][C][C]([C])[C];72.089:[C][C][C]([C])[C];85.1017:[C][C][C]([C])[C][C];89.0588:[C]([C])OC([C])=O;95.085:[C]([C])[C]C([C])=[C][C];105.071:[C]1[C]=C([C])[C][C]([C])[C]1;111.0447:[C]([C])([C]([C])[C])O[C]=O;113.1328:[C]([C][C]([C])[C])[C][C][C];137.1324:[C]([C][C]([C])[C])[C]C([C])=[C][C];151.1476:[C]([C][C]([C])[C][C])[C]C([C])=[C][C];281.1721:[C]([C][C]([C])[C][C]OC([C])=O)[C][C]([C])[C][C][C]OC([C])=O;282.175:[C]([C][C]([C])[C][C]OC([C])=O)[C][C]([C])[C][C][C]OC([C])=O;347.2255:[C]([C][C][C][C]OC([C])=O)[C]1C([C])=[C][C][C](C([C])([C])[C]OC([C])=O)[C]1[C];349.2628:[C]([C][C]([C])[C][C][O])[C]1C([C])=[C][C][C]2C([C])([C])[C]([C][C]C12[C])OC([C])=O;363.2868:[C]([C][C][C][C]O[C][C])[C]1C([C])=[C][C][C]2C([C])([C])[C]([C][C]C12[C])OC([C])=O;367.2699:[C]([C][C]([C])[C][C]OC([C])=O)[C]C1([C])[C][C][C](C([C])([C])[C]1[C][C])OC([C])=O 392.29265976 CNP0251773 C24H40O4 57.0692:[C4H8]+H+;71.0845:[C5H10]+H+;72.089:[C5H10+H]+H+;85.1017:[C6H12]+H+;89.0588:[C4H7O2+H]+H+;95.085:[C7H11]+;105.071:[C8H11-2H]+;111.0447:[C6H9O2-2H]+;113.1328:[C8H14+2H]+H+;137.1324:[C10H17]+;151.1476:[C11H19]+;281.1721:[C16H27O4-2H]+;282.175:[C16H27O4-H]+;347.2255:[C21H33O4-2H]+;349.2628:[C22H37O3]+;363.2868:[C23H37O3+H]+H+;367.2699:[C22H37O4+H]+H+ UHFFFAOYSA WEOLWDPPRDNVEF 88.19400903888562 57.0692_7.5;71.0845_32.1;72.089_7.1;85.1017_11.1;89.0588_7.1;95.085_15.0;105.071_11.1;111.0447_8.0;113.1328_33.9;137.1324_7.1;151.1476_7.1;281.1721_137.4;282.175_21.4;347.2255_19.6;349.2628_7.7;363.2868_23.2;367.2699_16.6 17 38 1534 1534_CNP0251773 0.650638871256405 0.4000353452626848 InChI=1S/C24H40O4/c1-5-9-13-17-21(25)18(14-10-6-2)23-19(15-11-7-3)22(26)20(16-12-8-4)24(27)28-23/h18,26H,5-17H2,1-4H3 348.0;808.0;348.0;348.0;1191.0;1056.0;1056.0;896.0;1408.0;796.0;1268.0;1056.0 2 57.0692:[C]([C])[C][C];71.0845:[C]([C])[C][C][C];72.089:[C]([C])[C][C][C];85.1017:[C]([C])[C][C][C][C];111.0447:[C]([C])[C]c([c][O])c=O;122.0304:[C]([C])[C][C]c([c])c(=O)o;151.1476:[C]([C])[C][C][C][c][c][C][C][C][C];281.1721:[C]([C])[C][C]c1c(c([C][C][C][C])c(=O)oc1[C]([C])[C]=O)[O];282.175:[C]([C])[C][C][C](C([C][C])=O)[c]oc(c([C][C][C][C])[c][O])=O;347.2255:[C]([C])[C][C]c1c(c([C][C][C][C])c(=O)oc1[C]([C][C])C([C][C][C][C])=O)[O];349.2628:[C]([C])[C][C][C](C([C][C][C][C])=O)c(c([C][C][C][C])c([c][C][C][C][C])[O])o;363.2868:[C]([C])[C][C][C]C([C]([C][C][C][C])c(c([C][C][C][C])c([c][C][C][C][C])[O])o)=O 392.29265976 CNP0211873 C24H40O4 57.0692:[C4H9]+;71.0845:[C5H11]+;72.089:[C5H11]+H+;85.1017:[C6H11+H]+H+;111.0447:[C6H7O2]+;122.0304:[C7H8O2-2H]+;151.1476:[C11H19]+;281.1721:[C16H22O4+2H]+H+;282.175:[C16H24O4+H]+H+;347.2255:[C21H32O4-H]+;349.2628:[C22H37O3]+;363.2868:[C23H40O3-H]+ UHFFFAOYSA SNSPVFCYLPZTRZ 80.32714145617545 57.0692_7.5;71.0845_32.1;72.089_7.1;85.1017_11.1;111.0447_8.0;122.0304_23.2;151.1476_7.1;281.1721_137.4;282.175_21.4;347.2255_19.6;349.2628_7.7;363.2868_23.2 12 38 1534 1534_CNP0211873 0.596014352976725 0.3832900414239443 InChI=1S/C24H40O4/c1-16(12-13-27-18(3)25)8-10-21-17(2)9-11-22-23(5,6)14-20(28-19(4)26)15-24(21,22)7/h9,16,20-22H,8,10-15H2,1-7H3 696.0;1191.0;696.0;796.0;1060.0;708.0;448.0;1044.0;1244.0;1244.0;1508.0;1044.0;1056.0;1592.0;1492.0;360.0 2 57.0692:[C]([C])([C])[C];71.0845:[C][C][C]([C])[C];72.089:[C][C][C]([C])[C];85.1017:[C][C][C]([C])[C][C];89.0588:[C]([C])OC([C])=O;95.085:[C]([C])[C]C([C])=[C][C];105.071:[C]1[C]=C([C])[C][C]([C])[C]1;111.0447:[C]([C][C]([C])[C])O[C]=O;113.1328:[C]([C][C]([C])[C])[C][C][C];137.1324:[C]([C][C]([C])[C])[C]C([C])=[C][C];151.1476:[C]([C][C]([C])[C][C])[C]C([C])=[C][C];281.1721:[C]([C][C]([C])[C][C]OC([C])=O)[C][C]([C])[C][C]([C])OC([C])=O;282.175:[C]([C][C]([C])[C][C]OC([C])=O)[C][C]([C])[C][C]([C])OC([C])=O;349.2628:[C]([C][C]([C])[C][C][O])[C]1C([C])=[C][C][C]2C([C])([C])[C][C]([C]C12[C])OC([C])=O;363.2868:[C]([C][C][C][C]O[C][C])[C]1C([C])=[C][C][C]2C([C])([C])[C][C]([C]C12[C])OC([C])=O;367.2699:[C]([C][C]([C])[C][C]OC([C])=O)[C]C1([C])[C][C]([C]C([C])([C])[C]1[C][C])OC([C])=O 392.29265976 CNP0220683 C24H40O4 57.0692:[C4H8]+H+;71.0845:[C5H10]+H+;72.089:[C5H10+H]+H+;85.1017:[C6H12]+H+;89.0588:[C4H7O2+H]+H+;95.085:[C7H11]+;105.071:[C8H11-2H]+;111.0447:[C6H9O2-2H]+;113.1328:[C8H14+2H]+H+;137.1324:[C10H17]+;151.1476:[C11H19]+;281.1721:[C16H27O4-2H]+;282.175:[C16H27O4-H]+;349.2628:[C22H37O3]+;363.2868:[C23H37O3+H]+H+;367.2699:[C22H37O4+H]+H+ UHFFFAOYSA FLDHQDCJHMXAIO 76.9646825982016 57.0692_7.5;71.0845_32.1;72.089_7.1;85.1017_11.1;89.0588_7.1;95.085_15.0;105.071_11.1;111.0447_8.0;113.1328_33.9;137.1324_7.1;151.1476_7.1;281.1721_137.4;282.175_21.4;349.2628_7.7;363.2868_23.2;367.2699_16.6 16 38 1534 1534_CNP0220683 0.629111641215806 0.3527278379262393 InChI=1S/C24H40O4/c1-22(21(28)13-25)9-8-17-15(10-22)4-6-19-18(17)5-7-20-23(2,14-26)11-16(27)12-24(19,20)3/h8-9,15-21,25-28H,4-7,10-14H2,1-3H3 696.0;1256.0;1592.0;696.0;1592.0;696.0;1244.0;1144.0;1244.0;1244.0;1244.0;1592.0;1244.0;796.0;1244.0;696.0 2 57.0692:[C]([C])([C])[C];71.0845:[C][C][C][C][C];85.1017:[C]([C])[C][C][C][C];89.0588:[C]([C][O])([C][C])[O];91.0546:[C]1=[C][C][C][C][C]1[C];95.085:[C]1=[C][C][C][C][C]1[C];105.071:[C]1=[C][C][C]([C])[C][C]1[C];111.0447:[C](=[C])[C]([C])[C]([C][O])[O];145.1005:[C]1[C][C]2[C][C]([C])[C]=[C][C]2[C][C]1;151.1476:[C]1[C][C][C][C]2[C][C][C][C]([C])[C]12;159.1163:[C]1[C][C]2[C][C]([C])[C]=[C][C]2[C]([C])[C]1;327.2327:[C]1[C][C]2[C]C([C])([C]=[C][C]2[C]3[C][C][C]4[C]([C])[C][C]([C]C4([C])[C]13)[O])[C][O];347.2255:[C]1[C][C]([C]2[C]=[C][C]([C][C]2)[C]([C][O])[O])[C]C3([C])[C][C]([C]C([C])([C][O])[C]13)[O];349.2628:[C]1[C][C]2[C]C([C])([C]=[C][C]2[C]3[C][C][C](C([C])([C])[C][O])[C]([C])[C]13)[C]([C][O])[O];363.2868:[C]1[C][C]2[C]C([C])([C]=[C][C]2[C]3[C][C][C](C([C])([C])[C][O])C([C])([C])[C]13)[C]([C][O])[O];367.2699:[C]1[C][C]([C][C]([C])[C]([C][O])[O])[C][C]2[C][C][C]3C([C])([C][C]([C]C3([C])[C]12)[O])[C][O] 392.29265976 CNP0249564 C24H40O4 57.0692:[C4H6+2H]+H+;71.0845:[C5H8+2H]+H+;85.1017:[C6H10+2H]+H+;89.0588:[C4H8O2]+H+;91.0546:[C7H9-2H]+;95.085:[C7H9+H]+H+;105.071:[C8H11-2H]+;111.0447:[C6H9O2-2H]+;145.1005:[C11H15-2H]+;151.1476:[C11H16+2H]+H+;159.1163:[C12H17-2H]+;327.2327:[C22H32O2-H]+;347.2255:[C21H33O4-2H]+;349.2628:[C22H36O3]+H+;363.2868:[C23H38O3]+H+;367.2699:[C22H38O4]+H+ UHFFFAOYSA QJZOWGAARKUAKT 70.82778876458173 57.0692_7.5;71.0845_32.1;85.1017_11.1;89.0588_7.1;91.0546_9.5;95.085_15.0;105.071_11.1;111.0447_8.0;145.1005_14.1;151.1476_7.1;159.1163_25.0;327.2327_7.3;347.2255_19.6;349.2628_7.7;363.2868_23.2;367.2699_16.6 16 38 1534 1534_CNP0249564 0.5458632671124188 0.3071035773422214 InChI=1S/C24H40O4/c1-17(12-15-27-19(3)25)10-13-23(5)18(2)11-14-24(6)21(16-28-20(4)26)8-7-9-22(23)24/h8,17-18,22H,7,9-16H2,1-6H3 696.0;1191.0;696.0;796.0;1060.0;708.0;448.0;1244.0;1144.0;1244.0;796.0;1144.0;1244.0;1044.0;1044.0;1244.0;360.0 2 57.0692:[C][C][C][C];71.0845:[C][C][C]([C])[C];72.089:[C][C][C]([C])[C];85.1017:[C][C][C]([C])[C][C];89.0588:[C]([C])OC([C])=O;91.0546:[C]=1[C][C][C][C]([C])[C]1;95.085:[C]=1[C][C][C][C]([C])[C]1;105.071:[C]=1[C][C][C]C([C])([C])[C]1;111.0447:[C]([C])=[C][C]OC([C])=O;113.1328:[C]([C])[C]([C])[C]([C])[C][C];114.1363:[C]([C])[C]([C])[C]([C])[C][C];137.1324:[C]1[C][C]([C])C([C])([C])[C][C]1[C];151.1476:[C]([C])C1([C])[C]([C])[C][C][C]([C])[C]1;347.2255:[C]=1[C][C][C]([C]([C])[C][C][C][C][C]OC([C])=O)C([C])([C][C])C1[C]OC([C])=O;349.2628:[C]=1[C][C][C]2C([C])([C][C][C]([C])[C][C][O])[C]([C])[C][C]C2([C])C1[C]OC([C])=O;363.2868:[C]=1[C][C][C]2C([C])([C][C][C][C][C]O[C][C])[C]([C])[C][C]C2([C])C1[C]OC([C])=O;367.2699:[C]([C][C]([C])[C][C]OC([C])=O)C1([C])[C]([C])[C][C]C([C])([C][C]OC([C])=O)[C]1[C] 392.29265976 CNP0273966 C24H40O4 57.0692:[C4H8]+H+;71.0845:[C5H10]+H+;72.089:[C5H10+H]+H+;85.1017:[C6H12]+H+;89.0588:[C4H7O2+H]+H+;91.0546:[C7H9-2H]+;95.085:[C7H9+H]+H+;105.071:[C8H11-2H]+;111.0447:[C6H8O2-H]+;113.1328:[C8H15+H]+H+;114.1363:[C8H15+2H]+H+;137.1324:[C10H17]+;151.1476:[C11H19]+;347.2255:[C21H33O4-2H]+;349.2628:[C22H37O3]+;363.2868:[C23H37O3+H]+H+;367.2699:[C22H37O4+H]+H+ UHFFFAOYSA WQGGVDOTGXKLGW 61.6664322065524 57.0692_7.5;71.0845_32.1;72.089_7.1;85.1017_11.1;89.0588_7.1;91.0546_9.5;95.085_15.0;105.071_11.1;111.0447_8.0;113.1328_33.9;114.1363_15.3;137.1324_7.1;151.1476_7.1;347.2255_19.6;349.2628_7.7;363.2868_23.2;367.2699_16.6 17 38 1534 1534_CNP0273966 0.5910222951552139 0.2975849525299138 InChI=1S/C24H40O4/c1-12(22-13(2)28-22)16-5-6-17-21-18(11-20(27)24(16,17)4)23(3)8-7-15(25)9-14(23)10-19(21)26/h12-22,25-27H,5-11H2,1-4H3 696.0;1144.0;1144.0;1244.0;1392.0;1592.0;1416.0;1056.0;1616.0;1256.0;1244.0;696.0 2 57.0692:[C]([C])[C][C];71.0845:[C][C][C][C][C];72.089:[C][C][C][C][C];85.1017:[C]([C])([C])[C]([C])[C];95.085:[C]1[C][C][C][C][C]1[C];113.1328:[C][C][C][C]([C])[C][C][C];151.1476:[C]1[C][C]([C]([C])[C][C][C])[C]([C])[C]1;327.2327:[C]1[C][C]([C]([C])[C]2[C]([C])O2)C3([C])[C]1[C]4[C]([C][C]3[O])C([C])([C])[C]([C])[C][C]4;347.2255:[C]1[C][C]([C][C]2[C]([C])O2)C3([C])[C]1[C]4[C]([C][C]3[O])[C]([C])[C]([C][C][O])[C][C]4[O];349.2628:[C]1[C][C]([C]([C])[C]2[C]([C])O2)C3([C])[C]1[C]4[C]([C][C]3[O])C([C])([C])[C]([C])[C][C]4[O];363.2868:[C]1[C][C]([C]([C])[C]2[C]([C])O2)C3([C])[C]1[C]4[C]([C][C]3[O])C([C])([C][C])[C]([C])[C][C]4[O];367.2699:[C][C][C]([C]([C])[C]1[C]([C])O1)[C]([C])[C]([C][C]C2([C])[C][C][C]([C][C]2[C][C][O])[O])[O] 392.29265976 CNP0283276 C24H40O4 57.0692:[C4H7+H]+H+;71.0845:[C5H9+H]+H+;72.089:[C5H9+2H]+H+;85.1017:[C6H10+2H]+H+;95.085:[C7H10]+H+;113.1328:[C8H14+2H]+H+;151.1476:[C11H18]+H+;327.2327:[C22H33O2-2H]+;347.2255:[C21H33O4-2H]+;349.2628:[C22H36O3]+H+;363.2868:[C23H38O3]+H+;367.2699:[C22H38O4]+H+ UHFFFAOYSA CWDZBHQRTKLAAL 59.75509129425275 57.0692_7.5;71.0845_32.1;72.089_7.1;85.1017_11.1;95.085_15.0;113.1328_33.9;151.1476_7.1;327.2327_7.3;347.2255_19.6;349.2628_7.7;363.2868_23.2;367.2699_16.6 12 38 1534 1534_CNP0283276 0.5715371434664192 0.2950878618386077 InChI=1S/C24H40O4/c1-13(25)14-7-10-23(5)19(14)15(26)11-17-22(4)9-8-18(28)21(2,3)20(22)16(27)12-24(17,23)6/h14-20,26-28H,7-12H2,1-6H3 696.0;1256.0;1256.0;1492.0;1256.0;1492.0;1256.0;1244.0;348.0 2 57.0692:[C]([C])([C])[C];71.0845:[C]([C])[C]([C])[C];85.1017:[C][C][C][C]([C])[C];95.085:[C]([C])[C]([C])[C]([C])[C];327.2327:[C]1[C][C](C([C])=O)[C]2[C][C][C]3C([C])([C])[C]([C]([C]C3([C])C12[C])[O])[C]([C])[C];347.2255:[C]1[C][C](C([C])([C])[C]2[C]([C]C3([C])[C]([C][C]([C]([C][C]=O)[C]3[C])[O])C12[C])[O])[O];349.2628:[C]1[C][C](C([C])([C])[C]2[C]([C]C3([C])[C]([C][C]([C]4[C][C][C]C43[C])[O])C12[C])[O])[O];363.2868:[C]1[C][C](C([C])([C])[C]2[C]([C]C([C])([C]([C])C12[C])C3([C])[C][C][C](C([C])=O)[C]3)[O])[O];367.2699:[C]1[C][C](C([C])=O)[C]([C][O])C1([C])[C]([C])[C][C]([C](C([C])([C])[C]([C])[O])[C]([C])[C])[O] 392.29265976 CNP0135089 C24H40O4 57.0692:[C4H6+2H]+H+;71.0845:[C5H8+2H]+H+;85.1017:[C6H10+2H]+H+;95.085:[C7H12-H]+;327.2327:[C22H33O2-2H]+;347.2255:[C21H33O4-2H]+;349.2628:[C22H37O3]+;363.2868:[C23H38O3]+H+;367.2699:[C22H37O4+H]+H+ UHFFFAOYSA CEXMMAAALAYHJI 59.25367520798733 57.0692_7.5;71.0845_32.1;85.1017_11.1;95.085_15.0;327.2327_7.3;347.2255_19.6;349.2628_7.7;363.2868_23.2;367.2699_16.6 9 38 1534 1534_CNP0135089 0.5374081544084915 0.2829918723237925 InChI=1S/C24H40O4/c1-24(2,28)20-8-7-16-15-6-5-13-14-4-3-12(25)9-19(14)21(26)10-17(13)18(15)11-22(27)23(16)20/h12-23,25-28H,3-11H2,1-2H3 696.0;1256.0;1256.0;1392.0;1256.0;1492.0;1256.0;1256.0;1244.0;696.0 2 57.0692:[C][C][C][C];71.0845:[C]([C])[C]([C])[C];85.1017:[C]([C])[C][C]([C])[C];89.0588:[C]([C][C][C][O])[O];105.071:[C]1[C][C][C][C]1[C]([C])[C];327.2327:[C]1[C][C]2[C]([C])[C]([C])[C][C][C]2[C]3[C][C]([C]4[C]([C][C][C]4C([C])([C])[O])[C]13)[O];347.2255:[C]1[C][C]2[C][C]([C][C][O])[C]([C][C]2[C]3[C][C]([C]4[C]([C][C][C]4[C]([C])[O])[C]13)[O])[O];349.2628:[C]1[C][C]2[C]([C])[C]([C])[C]([C][C]2[C]3[C][C]([C]4[C]([C][C][C]4C([C])([C])[O])[C]13)[O])[O];363.2868:[C]([C])[C]1[C]2[C][C][C]3[C]4[C][C][C]([C]4[C]([C][C]3[C]2[C][C]([C]1[C])[O])[O])C([C])([C])[O];367.2699:[C][C][C]([C][C][C]([C][C][C]1[C][C]([C]2[C]([C][C][C]2C([C])([C])[O])[C]1[C][C])[O])[O])[O] 392.29265976 CNP0272192 C24H40O4 57.0692:[C4H6+2H]+H+;71.0845:[C5H8+2H]+H+;85.1017:[C6H10+2H]+H+;89.0588:[C4H7O2+H]+H+;105.071:[C8H11-2H]+;327.2327:[C22H33O2-2H]+;347.2255:[C21H33O4-2H]+;349.2628:[C22H36O3]+H+;363.2868:[C23H38O3]+H+;367.2699:[C22H38O4]+H+ UHFFFAOYSA HQSCGCHTEXSADB 56.82479917911808 57.0692_7.5;71.0845_32.1;85.1017_11.1;89.0588_7.1;105.071_11.1;327.2327_7.3;347.2255_19.6;349.2628_7.7;363.2868_23.2;367.2699_16.6 10 38 1534 1534_CNP0272192 0.5250382713385268 1.0 InChI=1S/C15H20O3/c1-9-8-14-13(11(3)15(17)18-14)7-6-12(9)5-4-10(2)16/h6,9,13-14H,3-5,7-8H2,1-2H3 CCMSLIB00004692181 AVFIYMSJDDGDBQ 765 765_CCMSLIB00004692181 1.0 1.0 InChI=1S/C16H33NO3/c1-2-3-4-5-6-7-8-9-10-11-16(20)17(12-14-18)13-15-19/h18-19H,2-15H2,1H3 CCMSLIB00000842020 AOMUHOFOVNGZAN 782 782_CCMSLIB00000842020 1.0 1.0 InChI=1S/C15H18O7/c16-8-10-12(18)13(19)14(20)15(21-10)22-11(17)7-6-9-4-2-1-3-5-9/h1-7,10,12-16,18-20H,8H2/b7-6+/t10-,12-,13+,14-,15+/m1/s1 CCMSLIB00005721261 CJGRGYBLAHPYOM 796 796_CCMSLIB00005721261 1.0 1.0 InChI=1S/C17H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(20)16(18)15-19/h16-17,19-20H,2-15,18H2,1H3 CCMSLIB00000579284 KFQUQCFJDMSIJF 825 825_CCMSLIB00000579284 1.0 1.0 InChI=1S/C14H30O4S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-19(15,16)17;/h2-14H2,1H3,(H,15,16,17);/q;+1/p-1 CCMSLIB00004716390 UPUIQOIQVMNQAP 893 893_CCMSLIB00004716390 1.0 1.0 InChI=1S/C14H30O4S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-19(15,16)17;/h2-14H2,1H3,(H,15,16,17);/q;+1/p-1 CCMSLIB00004716391 UPUIQOIQVMNQAP 917 917_CCMSLIB00004716391 1.0 1.0 InChI=1S/C14H30O4S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-19(15,16)17;/h2-14H2,1H3,(H,15,16,17);/q;+1/p-1 CCMSLIB00004716391 UPUIQOIQVMNQAP 964 964_CCMSLIB00004716391 1.0 1.0 InChI=1S/C27H30O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-8,10,18,20-30,32-36H,9H2,1H3 CCMSLIB00006580699 RPMNUQRUHXIGHK 1035 1035_CCMSLIB00006580699 1.0 1.0 InChI=1S/C23H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21-19-17-20-22(24)23(21)25/h7-8,17,19-20,24-25H,2-6,9-16,18H2,1H3/b8-7- CCMSLIB00004698246 FNLMCNKPGGHKQL 1153 1153_CCMSLIB00004698246 1.0 1.0 InChI=1S/C23H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21-19-17-20-22(24)23(21)25/h7-8,17,19-20,24-25H,2-6,9-16,18H2,1H3/b8-7- CCMSLIB00004698246 FNLMCNKPGGHKQL 1329 1329_CCMSLIB00004698246 1.0 1.0 InChI=1S/C23H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21-19-17-20-22(24)23(21)25/h7-8,17,19-20,24-25H,2-6,9-16,18H2,1H3/b8-7- CCMSLIB00004698246 FNLMCNKPGGHKQL 1391 1391_CCMSLIB00004698246 1.0 1.0 InChI=1S/C24H38O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h4,9,14-21,25-26H,5-8,10-13H2,1-3H3,(H,27,28)/b9-4+/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1 CCMSLIB00005464897 RFZOTNNDUHYGNN 1514 1514_CCMSLIB00005464897 1.0 1.0 InChI=1S/C25H42O3/c1-8-9-10-11-12-13-16-28-22(26)15-14-19-17-20(24(2,3)4)23(27)21(18-19)25(5,6)7/h17-18,27H,8-16H2,1-7H3 CCMSLIB00005774243 CFXCGWWYIDZIMU 1632 1632_CCMSLIB00005774243 1.0 1.0 InChI=1S/C17H21N3O2/c1-11(20-17(22)14-6-4-8-18-16(14)21)9-12-10-19-15-7-3-2-5-13(12)15/h2-3,5,7,10-11,14,19H,4,6,8-9H2,1H3,(H,18,21)(H,20,22) 896.0;1773.0;1573.0;1058.0;1674.0;958.0;348.0;348.0;448.0;1529.0;305.0;305.0;448.0;1061.0 2 88.0767:[C]([C])([C])N=[C][O];91.0547:[c]1[c][c]c([c])[c][c]1;103.0545:[c]1[c][c]c([c][C])[c][c]1;115.0547:[C]([C])(C(=[N])[O])C(=[N])[O];117.0693:[c]1[c][c]c(c([C])[c])[c][c]1;128.0493:[C]([C])[C](C(=[N])[O])C(=[N])[O];130.065:[c]1[c][c]c2c([C])[c]nc2[c]1;131.0683:[c]1[c][c]c2c([C])[c]nc2[c]1;132.0804:[c]1[c][c]c2c([C])[c]nc2[c]1;133.0786:[c]([c])c1[c]c([C][C][C])[c]n1;142.066:[C]1[C][C]N=C([C]1C(=[N])[O])[O];159.092:[c]1[c][c]c2c([C][C][C])[c]nc2[c]1;171.1144:[C]1[C][C]N=C([C]1C(=N[C][C])[O])[O];272.1716:[c]1[c][c]c2c([C][C]([C])N=C([C][C][C][C][N])[O])[c]nc2[c]1 299.163376912 CNP0381671 C17H21N3O2 88.0767:[C4H7NO+2H]+H+;91.0547:[C7H4+2H]+H+;103.0545:[C8H6]+H+;115.0547:[C4H5N2O2+H]+H+;117.0693:[C9H7+H]+H+;128.0493:[C5H7N2O2]+H+;130.065:[C9H8N]+;131.0683:[C9H8N]+H+;132.0804:[C9H8N+H]+H+;133.0786:[C9H10N]+H+;142.066:[C6H9N2O2]+H+;159.092:[C11H12N]+H+;171.1144:[C8H13N2O2+H]+H+;272.1716:[C16H20N3O+H]+H+ UHFFFAOYSA MZURRFOUDOALSB 125.15827201227492 88.0767_9.3;91.0547_12.5;103.0545_55.8;115.0547_14.4;117.0693_13.7;128.0493_14.9;130.065_999.0;131.0683_95.3;132.0804_27.9;133.0786_11.8;142.066_11.8;159.092_48.8;171.1144_11.8;272.1716_9.8 14 16 515 515_CNP0381671 1.0 0.9870698164638386 InChI=1S/C17H21N3O2/c1-11(2)9-15-16(21)20(17(22)19-15)8-7-12-10-18-14-6-4-3-5-13(12)14/h3-6,10-11,15,18H,7-9H2,1-2H3,(H,19,22) 1773.0;1573.0;853.0;1530.0;796.0;348.0;348.0;448.0;1629.0;753.0;610.0;2344.0;448.0;653.0 2 91.0547:[c]1[c][c]c([c])[c][c]1;103.0545:[c]1[c][c]c([c][C])[c][c]1;115.0547:[C]1([C])C([N]C(=N1)[O])=O;117.0693:[c]1[c][c]c([c][C][C])[c][c]1;128.0493:[C]1([C])C(N([C])C(=N1)[O])=O;130.065:[c]1[c][c]c2c([C])[c]nc2[c]1;131.0683:[c]1[c][c]c2c([C])[c]nc2[c]1;132.0804:[c]1[c][c]c2c([C])[c]nc2[c]1;133.0786:[c]([c])c1c([c])c([C][C])[c]n1;142.066:[C]([C])[C][C]1C([N]C(=N1)[O])=O;159.092:[c]1[c][c]c2c([C][C][N])[c]nc2[c]1;170.0583:[c]1[c][c]c(c([C][C][N][C][O])[c])[c][c]1;171.1144:[C]([C])([C])[C][C]1C(N([C])C(=N1)[O])=O;272.1716:[c]1[c][c]c2c([C][C][N]C(=N[C][C][C]([C])[C])[O])[c]nc2[c]1 299.163376912 CNP0354978 C17H21N3O2 91.0547:[C7H4+2H]+H+;103.0545:[C8H6]+H+;115.0547:[C4H4N2O2+2H]+H+;117.0693:[C9H8]+H+;128.0493:[C5H6N2O2+H]+H+;130.065:[C9H8N]+;131.0683:[C9H8N]+H+;132.0804:[C9H8N+H]+H+;133.0786:[C9H9N+H]+H+;142.066:[C6H8N2O2+H]+H+;159.092:[C10H10N2]+H+;170.0583:[C11H10NO-2H]+;171.1144:[C8H13N2O2+H]+H+;272.1716:[C16H21N3O]+H+ UHFFFAOYSA NHWFXGGAUMGJJR 123.5399525840874 91.0547_12.5;103.0545_55.8;115.0547_14.4;117.0693_13.7;128.0493_14.9;130.065_999.0;131.0683_95.3;132.0804_27.9;133.0786_11.8;142.066_11.8;159.092_48.8;170.0583_11.2;171.1144_11.8;272.1716_9.8 14 16 515 515_CNP0354978 0.8957439262469509 0.9683949119124208 InChI=1S/C17H21N3O2/c1-10(2)7-14-16(21)20-15(17(22)19-14)8-11-9-18-13-6-4-3-5-12(11)13/h3-6,9-10,14-15,18H,7-8H2,1-2H3,(H,19,22)(H,20,21) 1773.0;1573.0;896.0;1674.0;796.0;348.0;348.0;448.0;2077.0;753.0;2342.0;1061.0;1936.0;448.0;1061.0 2 91.0547:[c]1[c][c]c([c])[c][c]1;103.0545:[c]1[c][c]c([c][C])[c][c]1;115.0547:C=1([C]N=C([C]N1)[O])[O];117.0693:[c]1[c][c]c(c([C])[c])[c][c]1;128.0493:[C]1([C])C(=N[C]C(=N1)[O])[O];130.065:[c]1[c][c]c2c([C])[c]nc2[c]1;131.0683:[c]1[c][c]c2c([C])[c]nc2[c]1;132.0804:[c]1[c][c]c2c([C])[c]nc2[c]1;133.0786:[c]([c])c1c([c])c([C][C])[c]n1;142.066:[c]1[c][c]c2c([C][C])[c]nc2[c]1;159.0328:c1([C][C](C(=[N])[O])[N])[c]n[c]c1[c];159.092:[c]1[c][c]c2c([C][C][N])[c]nc2[c]1;170.0583:[c]1[c][c]c(c([C][C]C(=[N])[O])[c])[c][c]1;171.1144:[C]([C])([C])[C][C]1C(=N[C]C(=N1)[O])[O];272.1716:[c]1[c][c]c2c([C][C](C(=N[C][C][C]([C])[C])[O])[N])[c]nc2[c]1 299.163376912 CNP0171392 C17H21N3O2 91.0547:[C7H4+2H]+H+;103.0545:[C8H6]+H+;115.0547:[C4H4N2O2+2H]+H+;117.0693:[C9H7+H]+H+;128.0493:[C5H6N2O2+H]+H+;130.065:[C9H8N]+;131.0683:[C9H8N]+H+;132.0804:[C9H8N+H]+H+;133.0786:[C9H8N+2H]+H+;142.066:[C10H9N-H]+;159.0328:[C8H7N3O-2H]+;159.092:[C10H9N2+H]+H+;170.0583:[C11H9NO-H]+;171.1144:[C8H13N2O2+H]+H+;272.1716:[C16H20N3O+H]+H+ UHFFFAOYSA BZUNCDPEEKFTCX 121.20263380043777 91.0547_12.5;103.0545_55.8;115.0547_14.4;117.0693_13.7;128.0493_14.9;130.065_999.0;131.0683_95.3;132.0804_27.9;133.0786_11.8;142.066_11.8;159.0328_11.2;159.092_48.8;170.0583_11.2;171.1144_11.8;272.1716_9.8 15 16 515 515_CNP0171392 0.9571379871376936 0.9683949119124208 InChI=1S/C17H21N3O2/c1-3-10(2)15-17(22)19-14(16(21)20-15)8-11-9-18-13-7-5-4-6-12(11)13/h4-7,9-10,14-15,18H,3,8H2,1-2H3,(H,19,22)(H,20,21) 1773.0;1573.0;896.0;1674.0;796.0;348.0;348.0;448.0;2077.0;753.0;2342.0;1061.0;1936.0;448.0;1061.0 2 91.0547:[c]1[c][c]c([c])[c][c]1;103.0545:[c]1[c][c]c([c][C])[c][c]1;115.0547:C=1([C]N=C([C]N1)[O])[O];117.0693:[c]1[c][c]c(c([C])[c])[c][c]1;128.0493:[C]1([C])C(=N[C]C(=N1)[O])[O];130.065:[c]1[c][c]c2c([C])[c]nc2[c]1;131.0683:[c]1[c][c]c2c([C])[c]nc2[c]1;132.0804:[c]1[c][c]c2c([C])[c]nc2[c]1;133.0786:[c]([c])c1c([c])c([C][C])[c]n1;142.066:[c]1[c][c]c2c([C][C])[c]nc2[c]1;159.0328:c1([C][C](C(=[N])[O])[N])[c]n[c]c1[c];159.092:[c]1[c][c]c2c([C][C][N])[c]nc2[c]1;170.0583:[c]1[c][c]c(c([C][C]C(=[N])[O])[c])[c][c]1;171.1144:[C]([C])[C]([C])[C]1C(=N[C]C(=N1)[O])[O];272.1716:[C]([C])[C]([C])[C](C(=N[C][C]c1[c]nc2[c][c][c][c]c12)[O])[N] 299.163376912 CNP0400604 C17H21N3O2 91.0547:[C7H4+2H]+H+;103.0545:[C8H6]+H+;115.0547:[C4H4N2O2+2H]+H+;117.0693:[C9H7+H]+H+;128.0493:[C5H6N2O2+H]+H+;130.065:[C9H8N]+;131.0683:[C9H8N]+H+;132.0804:[C9H8N+H]+H+;133.0786:[C9H8N+2H]+H+;142.066:[C10H9N-H]+;159.0328:[C8H7N3O-2H]+;159.092:[C10H9N2+H]+H+;170.0583:[C11H9NO-H]+;171.1144:[C8H13N2O2+H]+H+;272.1716:[C16H20N3O+H]+H+ UHFFFAOYSA PGCNHGBQEYFZEX 121.20263380043777 91.0547_12.5;103.0545_55.8;115.0547_14.4;117.0693_13.7;128.0493_14.9;130.065_999.0;131.0683_95.3;132.0804_27.9;133.0786_11.8;142.066_11.8;159.0328_11.2;159.092_48.8;170.0583_11.2;171.1144_11.8;272.1716_9.8 15 16 515 515_CNP0400604 0.9571379871376936 0.8148141267020256 InChI=1S/C17H21N3O2/c1-12(2)10-16(21)18-8-9-19-17(22)15-11-13-6-4-5-7-14(13)20(15)3/h4-7,10-11H,8-9H2,1-3H3,(H,18,21)(H,19,22) 1325.0;1674.0;696.0;896.0;960.0;348.0;348.0;448.0;1073.0;853.0;448.0 2 91.0547:[c]1[c][c]c([c])[c][c]1;103.0545:[c]1[c][c]c([c][c])[c][c]1;115.0547:[C]([C]N=[C][O])N=[C][O];117.0693:[C]([C]N=[C][O])N=[C][O];128.0493:[C]([C]N=C([C])[O])N=[C][O];130.065:[c]1[c][c]c2[c][c]n([C])c2[c]1;131.0683:[c]1[c][c]c2[c][c]n([C])c2[c]1;132.0804:[c]1[c][c]c2[c][c]n([C])c2[c]1;142.066:[c]1[c][c]c2[c]c([C])n([C])c2[c]1;170.0583:[c]1[c][c]c2[c]c(C(=N[C])[O])nc2[c]1;171.1144:[C]([C]N=C([C]=C([C])[C])[O])N=[C][O] 299.16337691200005 CNP0315986 C17H21N3O2 91.0547:[C7H5+H]+H+;103.0545:[C8H5+H]+H+;115.0547:[C4H6N2O2]+H+;117.0693:[C4H6N2O2+2H]+H+;128.0493:[C5H7N2O2]+H+;130.065:[C9H8N]+;131.0683:[C9H8N]+H+;132.0804:[C9H8N+H]+H+;142.066:[C10H6N+H]+H+;170.0583:[C10H8N2O-2H]+;171.1144:[C8H13N2O2+H]+H+ UHFFFAOYSA CLPGDJVPQLMZTC 101.98072810921636 91.0547_12.5;103.0545_55.8;115.0547_14.4;117.0693_13.7;128.0493_14.9;130.065_999.0;131.0683_95.3;132.0804_27.9;142.066_11.8;170.0583_11.2;171.1144_11.8 11 16 515 515_CNP0315986 0.6207845449731885 0.7401580440091345 InChI=1S/C17H21N3O2/c1-11(2)18-17(22)19(3)10-14-9-13-6-4-5-12-7-8-20(15(12)13)16(14)21/h4-6,9,11H,7-8,10H2,1-3H3,(H,18,22) 405.0;1713.0;1570.0;1730.0;1834.0;1322.0;917.0;917.0;1017.0;1001.0;1158.0;348.0;1017.0;653.0 2 88.0767:[C]([C])([C])N=[C][O];91.0547:[c]([c])[c][c]c([c])[C];103.0545:[c]([c])[c][c]c([c])[C][C];115.0547:[c]([C]N([C])[C][O])c=O;117.0693:[c]([c])c([c])[c]c([c])[C][C];128.0493:[c]([C]N([C])C(=[N])[O])c=O;130.065:[c]1[c][c]c([c])c2c1[C][C]n2;131.0683:[c]1[c][c]c([c])c2c1[C][C]n2;132.0804:[c]1[c][c]c([c])c2c1[C][C]n2;142.066:[c]1[c][c]c([c][c])c2c1[C][C]n2;159.092:[c]1[c][c]c([c][c][C])c2c1[C][C]n2;170.0583:[c]1[c][c]c2[c][c]c(n3[C][C]c1c23)=O;171.1144:[C]([C])([C])N=C(N([C])[C][c]c=O)[O];272.1716:[c]1[c][c]c([c][c][C]N([C])C(=N[C]([C])[C])[O])c2c1[C][C]n2 299.163376912 CNP0394608 C17H21N3O2 88.0767:[C4H8NO+H]+H+;91.0547:[C7H5+H]+H+;103.0545:[C8H7]+;115.0547:[C5H6NO2+2H]+H+;117.0693:[C9H8]+H+;128.0493:[C5H6N2O2+H]+H+;130.065:[C9H8N]+;131.0683:[C9H8N]+H+;132.0804:[C9H8N+H]+H+;142.066:[C10H8N]+;159.092:[C11H10N+2H]+H+;170.0583:[C11H8NO]+;171.1144:[C8H13N2O2+H]+H+;272.1716:[C16H21N3O]+H+ UHFFFAOYSA SOTNBQVDVASHEG 92.63690180416862 88.0767_9.3;91.0547_12.5;103.0545_55.8;115.0547_14.4;117.0693_13.7;128.0493_14.9;130.065_999.0;131.0683_95.3;132.0804_27.9;142.066_11.8;159.092_48.8;170.0583_11.2;171.1144_11.8;272.1716_9.8 14 16 515 515_CNP0394608 0.5908837138567176 0.7168922276432673 InChI=1S/C17H21N3O2/c1-20-8-6-17(7-9-20)15-12(10-14(19-17)16(21)22)11-4-2-3-5-13(11)18-15/h2-5,14,18-19H,6-10H2,1H3,(H,21,22) 2184.0;2122.0;1492.0;2122.0;796.0;696.0;796.0;1001.0;2077.0;1101.0;1013.0;696.0;1596.0 2 91.0547:[c]([c][c][c][c][C])[c];103.0545:[c]1[c][c]c([c][c])[c][c]1;115.0547:C([C][N][C]([C])[C])(=O)[O];117.0693:[c]1[c][c]c(c([C])[c])[c][c]1;128.0493:[c]1[c][c]c2c([C])[c]nc2[c]1;130.065:[c]1[c][c]c2c([C])[c]nc2[c]1;131.0683:[c]1[c][c]c2c([C])[c]nc2[c]1;142.066:[c]1[c][c]c2c([C][C])[c]nc2[c]1;159.0328:[c]([c])c1[c]c([C][C]C(=O)[O])[c]n1;159.092:[c]1[c][c]c2c([C][C][N])[c]nc2[c]1;170.0583:[c]1[c][c]c2c([C][C][C]=O)[c]nc2[c]1;171.1144:[C]1[C][C]([C][C]N1[C])[N][C]C(=O)[O];272.1716:[c]1[c][c]c2c3[C][C]([C][O])[N]C([C])([C][C][N][C])c3nc2[c]1 299.163376912 CNP0365183 C17H21N3O2 91.0547:[C7H6]+H+;103.0545:[C8H4+2H]+H+;115.0547:[C5H7NO2+H]+H+;117.0693:[C9H6+2H]+H+;128.0493:[C9H7N-H]+;130.065:[C9H7N]+H+;131.0683:[C9H7N+H]+H+;142.066:[C10H8N]+;159.0328:[C9H7NO2-2H]+;159.092:[C10H9N2+H]+H+;170.0583:[C11H7NO]+H+;171.1144:[C8H14N2O2]+H+;272.1716:[C16H19N3O+2H]+H+ UHFFFAOYSA CKYCEPDDUKCISS 89.72499243086176 91.0547_12.5;103.0545_55.8;115.0547_14.4;117.0693_13.7;128.0493_14.9;130.065_999.0;131.0683_95.3;142.066_11.8;159.0328_11.2;159.092_48.8;170.0583_11.2;171.1144_11.8;272.1716_9.8 13 16 515 515_CNP0365183 0.6918547117281401 0.64256953209242 InChI=1S/C14H25N3O2S/c1-9(2)7-15-12(18)6-4-3-5-11-13-10(8-20-11)16-14(19)17-13/h9-11,13H,3-8H2,1-2H3,(H,15,18)(H2,16,17,19) 853.0;1068.0;958.0;1144.0;908.0;1058.0;1158.0;1433.0;908.0;1466.0;448.0;1018.0 2 88.0767:[C]([C])[C]C(=[N])[O];103.0545:[C]([C][C][C][S])[C];115.0547:[C]1[C]S[C]([C])[C]1[N];117.0693:[C]([C][C][C]S[C])[C];128.0493:[C]12[C]S[C][C]1[N][C]=N2;130.065:[C]([C])[C]1[C]([C][C]S1)[N];131.0683:[C]([C])[C]1[C]([C][C]S1)[N];133.0786:[C]([C][C][C][S])[C][C][O];142.066:[C]12[C]S[C]([C])[C]1[N][C]=N2;159.092:[C][C][C][C]1[C]([C]([C]S1)[N])[N];170.0583:[C]([C])[C]1[C]2[C]([C]S1)N=C([N]2)[O];272.1716:[C]([C][C][C]1[C]([C]([C]S1)[N])[N])[C]C(=N[C][C]([C])[C])[O] 299.1667480400001 CNP0415805 C14H25N3O2S 88.0767:[C4H7NO+2H]+H+;103.0545:[C5H9S+H]+H+;115.0547:[C5H8NS]+H+;117.0693:[C6H11S+H]+H+;128.0493:[C5H5N2S+2H]+H+;130.065:[C6H10NS+H]+H+;131.0683:[C6H10NS+2H]+H+;133.0786:[C6H10OS+2H]+H+;142.066:[C6H7N2S+2H]+H+;159.092:[C7H12N2S+2H]+H+;170.0583:[C7H11N2OS-H]+;272.1716:[C13H24N3OS+H]+H+ UHFFFAOYSA ZIXOBRGRPKZULJ 80.42289228442331 88.0767_9.3;103.0545_55.8;115.0547_14.4;117.0693_13.7;128.0493_14.9;130.065_999.0;131.0683_95.3;133.0786_11.8;142.066_11.8;159.092_48.8;170.0583_11.2;272.1716_9.8 12 16 515 515_CNP0415805 0.5527667325772128 0.626840251618471 InChI=1S/C17H21N3O2/c1-3-11-19-16(21)14-10-7-12-20(14)15(17(22)18-2)13-8-5-4-6-9-13/h1,4-6,8-9,14-15H,7,10-12H2,2H3,(H,18,22)(H,19,21) 653.0;865.0;665.0;665.0;765.0;665.0;696.0;1061.0 2 91.0547:[c]1[c][c][c]c([c]1)[C];128.0493:[c]1[c][c][c]c([c]1)[C][C]=N[C];130.065:[c]1[c][c][c]c([c]1)[C][C]=N[C];131.0683:[c]1[c][c][c]c([c]1)[C][C]=N[C];132.0804:[c]1[c][c][c]c([c]1)[C][C]=N[C];133.0786:C(#[C])[C]N=[C][C]1[C][C][C][N]1;159.092:[c]1[c][c][c]c([c]1)[C]N2[C][C][C][C]2;171.1144:[C]1[C][C]N([C]1[C][O])[C]C(=N[C])[O] 299.163376912 CNP0241191 C17H21N3O2 91.0547:[C7H6]+H+;128.0493:[C9H8N-2H]+;130.065:[C9H8N]+;131.0683:[C9H8N]+H+;132.0804:[C9H8N+H]+H+;133.0786:[C8H9N2]+;159.092:[C11H13N]+;171.1144:[C8H13N2O2+H]+H+ UHFFFAOYSA SKWJEVUUIMGAAL 78.45424272030745 91.0547_12.5;128.0493_14.9;130.065_999.0;131.0683_95.3;132.0804_27.9;133.0786_11.8;159.092_48.8;171.1144_11.8 8 16 515 515_CNP0241191 0.5947271866236189 0.6151529368919374 InChI=1S/C17H21N3O2/c1-11-4-2-3-5-13(11)9-20-10-14(21)8-15(20)17-18-16(19-22-17)12-6-7-12/h2-5,12,14-15,21H,6-10H2,1H3 853.0;348.0;1625.0;1201.0;1201.0;1101.0;753.0;653.0;1158.0;1013.0;808.0;2203.0 2 88.0767:[C]1([C][C][N][C]1)[O];91.0547:[c]1[c][c]c([C])[c][c]1;115.0547:[C]1([C][C]([c]o)[N][C]1)[O];128.0493:[C]([C][C]c1n[c]no1)[O];130.065:[c]1[c][c]c([C])c([c]1)[C][N][C];131.0683:[c]1[c][c]c([C])c([c]1)[C][N][C];132.0804:[c]1[c][c]c([C])c([c]1)[C][N][C];133.0786:[c]1[c][c]c([C])c([c]1)[C][N][C];142.066:[C]([C][C]c1n[c]no1)([C])[O];159.092:[c]1[c][c]c([C])c([c]1)[C][N][C][C][C];171.1144:[c]1[c][c]c([C])c([c]1)[C]N2[C][C][C][C]2;272.1716:[c]1[c][c]c([C])c([c]1)[C][N][C]([C][C][O])[c]nc([C]2[C][C]2)[n] 299.163376912 CNP0013060 C17H21N3O2 88.0767:[C4H7NO+2H]+H+;91.0547:[C7H7]+;115.0547:[C5H7NO2+H]+H+;128.0493:[C5H5N2O2+2H]+H+;130.065:[C9H10N-2H]+;131.0683:[C9H10N-H]+;132.0804:[C9H11N-H]+;133.0786:[C9H11N]+;142.066:[C6H7N2O2+2H]+H+;159.092:[C11H13N]+;171.1144:[C12H14N-H]+;272.1716:[C16H19N3O+2H]+H+ UHFFFAOYSA STYLBFWIEHCUIY 76.99147860467089 88.0767_9.3;91.0547_12.5;115.0547_14.4;128.0493_14.9;130.065_999.0;131.0683_95.3;132.0804_27.9;133.0786_11.8;142.066_11.8;159.092_48.8;171.1144_11.8;272.1716_9.8 12 16 515 515_CNP0013060 0.5315846243858857 0.5817256679325773 InChI=1S/C17H21N3O2/c18-15-9-16(22)14(10-21)13(15)8-12-6-7-19-17(20-12)11-4-2-1-3-5-11/h1-7,13-16,21-22H,8-10,18H2 1144.0;1326.0;1144.0;696.0;1325.0;1225.0;1225.0;1773.0;1772.0;1573.0;1772.0;1225.0;1731.0 2 88.0767:[C]([C][C][O])([C])[N];91.0547:[c]1[c][c][c]c([c]1)-[c];115.0547:[C]([C][O])([C][C][N])[C][O];117.0693:[C]([C][O])[C]([C][C][N])[O];128.0493:[c]1[c][c][c]c([c]1)-[c]n[c][c];130.065:[c]1[c][c][c]c([c]1)-[c]n[c][c];131.0683:[c]1[c][c][c]c([c]1)-c(n[c])[n];132.0804:[c]1[c][c][c]c([c]1)-[c]n[c][C];133.0786:[c]([c])[c]-c1n[c][c]c([C])n1;142.066:[c]1[c][c][c]c([c]1)-[c]nc([c])[C];159.092:[c]([c])c([c][c])-c1n[c][c]c([C])n1;171.1144:[c]([C][C]1[C]([C][O])[C]([C][C]1[N])[O])[n];272.1716:[c]1[c][c][c]c([c]1)-[c]nc([c][c])[C][C]2[C]([C][O])[C]([C][C]2)[O] 299.163376912 CNP0005913 C17H21N3O2 88.0767:[C4H8NO+H]+H+;91.0547:[C7H5+H]+H+;115.0547:[C5H10NO2-H]+;117.0693:[C5H11NO2]+;128.0493:[C9H7N-H]+;130.065:[C9H7N]+H+;131.0683:[C8H6N2]+H+;132.0804:[C9H7N+2H]+H+;133.0786:[C8H6N2+2H]+H+;142.066:[C10H8N]+;159.092:[C10H8N2+2H]+H+;171.1144:[C8H14N2O2]+H+;272.1716:[C17H19NO2+2H]+H+ UHFFFAOYSA KXQTXGUCVJUILH 72.80777938362782 88.0767_9.3;91.0547_12.5;115.0547_14.4;117.0693_13.7;128.0493_14.9;130.065_999.0;131.0683_95.3;132.0804_27.9;133.0786_11.8;142.066_11.8;159.092_48.8;171.1144_11.8;272.1716_9.8 13 16 515 515_CNP0005913 0.5226833996496081 0.5793000180723827 InChI=1S/C17H21N3O2/c1-11-3-2-4-13(7-11)16-18-17(22-19-16)15-8-14(21)10-20(15)9-12-5-6-12/h2-4,7,12,14-15,21H,5-6,8-10H2,1H3 853.0;348.0;1226.0;1625.0;1201.0;1704.0;1220.0;1904.0;1320.0;1158.0;2203.0;1101.0;2116.0;2203.0 2 88.0767:[C]1([C][C][N][C]1)[O];91.0547:[c]1[c][c][c][c]c1[C];103.0545:[c]1[c][c]c([c]c1[C])-[c];115.0547:[C]1([C][C]([c]o)[N][C]1)[O];128.0493:[C]([C][C]c1n[c]no1)[O];130.065:[c]1[c][c]c([c]c1[C])-[c]n[c];131.0683:[c]1[c][c]c([c]c1[C])-c([n])[n];132.0804:[c]1[c][c]c([c]c1[C])-[c]n[c];133.0786:[c]1[c][c]c([c]c1[C])-c([n])[n];142.066:[C]([C][C]c1n[c]no1)([C])[O];159.092:[c]1[c][c]c([c]c1[C])-c(n[c][C])[n];170.0583:[c]1[c][c]c([c][c]1)-c2nc([C][C])on2;171.1144:[C]([C])[C]N1[C][C]([C][C]1c([n])o)[O];272.1716:[c]1[c][c]c([c]c1[C])-c(n[c][C]([C][C][O])[N][C][C]2[C][C]2)[n] 299.163376912 CNP0384517 C17H21N3O2 88.0767:[C4H7NO+2H]+H+;91.0547:[C7H7]+;103.0545:[C8H7]+;115.0547:[C5H7NO2+H]+H+;128.0493:[C5H5N2O2+2H]+H+;130.065:[C9H7N]+H+;131.0683:[C8H7N2]+;132.0804:[C9H7N+2H]+H+;133.0786:[C8H7N2+H]+H+;142.066:[C6H7N2O2+2H]+H+;159.092:[C10H8N2+2H]+H+;170.0583:[C10H7N2O-H]+;171.1144:[C8H12N2O2+2H]+H+;272.1716:[C16H19N3O+2H]+H+ UHFFFAOYSA AOXDUVDIPPZGGB 72.50418923861906 88.0767_9.3;91.0547_12.5;103.0545_55.8;115.0547_14.4;128.0493_14.9;130.065_999.0;131.0683_95.3;132.0804_27.9;133.0786_11.8;142.066_11.8;159.092_48.8;170.0583_11.2;171.1144_11.8;272.1716_9.8 14 16 515 515_CNP0384517 0.5230740911834226 0.5490610744155989 InChI=1S/C17H21N3O2/c21-14-9-15(20(11-14)10-13-6-7-13)17-18-16(19-22-17)8-12-4-2-1-3-5-12/h1-5,13-15,21H,6-11H2 853.0;348.0;1226.0;1625.0;1201.0;1704.0;1220.0;1904.0;1320.0;1158.0;2203.0;2116.0;2203.0 2 88.0767:[C]1([C][C][N][C]1)[O];91.0547:[c]1[c][c][c]c([c]1)[C];103.0545:[c]1[c][c][c]c([c]1)[C][c];115.0547:[C]1([C][C]([c]o)[N][C]1)[O];128.0493:[C]([C][C]c1n[c]no1)[O];130.065:[c]1[c][c][c]c([c]1)[C][c]n[c];131.0683:[c]1[c][c][c]c([c]1)[C]c([n])[n];132.0804:[c]1[c][c][c]c([c]1)[C][c]n[c];133.0786:[c]1[c][c][c]c([c]1)[C]c([n])[n];142.066:[C]([C][C]c1n[c]no1)([C])[O];159.092:[c]1[c][c][c]c([c]1)[C]c(n[c][C])[n];171.1144:[C]([C])[C]N1[C][C]([C][C]1c([n])o)[O];272.1716:[c]1[c][c][c]c([c]1)[C]c(n[c][C]([C][C][O])[N][C][C]2[C][C]2)[n] 299.163376912 CNP0013068 C17H21N3O2 88.0767:[C4H7NO+2H]+H+;91.0547:[C7H7]+;103.0545:[C8H7]+;115.0547:[C5H7NO2+H]+H+;128.0493:[C5H5N2O2+2H]+H+;130.065:[C9H7N]+H+;131.0683:[C8H7N2]+;132.0804:[C9H7N+2H]+H+;133.0786:[C8H7N2+H]+H+;142.066:[C6H7N2O2+2H]+H+;159.092:[C10H8N2+2H]+H+;171.1144:[C8H12N2O2+2H]+H+;272.1716:[C16H19N3O+2H]+H+ UHFFFAOYSA GODIIWOWXJFXCM 68.71953530305946 88.0767_9.3;91.0547_12.5;103.0545_55.8;115.0547_14.4;128.0493_14.9;130.065_999.0;131.0683_95.3;132.0804_27.9;133.0786_11.8;142.066_11.8;159.092_48.8;171.1144_11.8;272.1716_9.8 13 16 515 515_CNP0013068 0.5094937366445274 0.5320444475170264 InChI=1S/C17H21N3O2/c1-17(2,3)16-19-18-14(22-16)13-9-10-20(11-13)15(21)12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3 1148.0;1496.0;1396.0;1396.0;1496.0;1700.0;1091.0;2252.0;2099.0;1226.0 2 91.0547:[c]1[c][c][c]c([c]1)[C];130.065:[c]1[c][c][c]c([c]1)[C][N][C][C];131.0683:[c]1[c][c][c]c([c]1)[C][N][C][C];132.0804:[c]1[c][c][c]c([c]1)[C][N][C][C];133.0786:[c]1[c][c][c]c([c]1)[C][N][C][C];142.066:[C]1[C][C]([C]N1[C]=O)c([n])o;159.092:[c]1[c][c][c]c([c]1)[C]N2[C][C][C][C]2;170.0583:[c]1[c][c][c]c([c]1)C(N([C])[C][C][c])=O;171.1144:[c]1[c][c][c]c([c]1)[C]N2[C][C][C]([C]2)[c];272.1716:[c]1[c][c][c]c([c]1)C(N2[C][C][C]([C]2)[c]o[c]C([C])([C])[C])=O 299.163376912 CNP0013990 C17H21N3O2 91.0547:[C7H5+H]+H+;130.065:[C9H9N-H]+;131.0683:[C9H9N]+;132.0804:[C9H9N]+H+;133.0786:[C9H9N+H]+H+;142.066:[C6H7N2O2+2H]+H+;159.092:[C11H12N]+H+;170.0583:[C11H10NO-2H]+;171.1144:[C12H12N]+H+;272.1716:[C17H21NO2]+H+ UHFFFAOYSA DNRGCZBFZXSYOM 66.58976368495652 91.0547_12.5;130.065_999.0;131.0683_95.3;132.0804_27.9;133.0786_11.8;142.066_11.8;159.092_48.8;170.0583_11.2;171.1144_11.8;272.1716_9.8 10 16 515 515_CNP0013990 0.5039548970676704 0.3978468074777127 InChI=1S/C17H21N3O2/c1-11-18-19-16-13-9-15(22-3)14(21-2)8-12(13)10-17(20(11)16)6-4-5-7-17/h8-9H,4-7,10H2,1-3H3 2077.0;2650.0;2550.0;2450.0;1918.0;2246.0;2550.0;1226.0 2 117.0693:[C]1[C][C][C]([C]1)[C][c][c][c];130.065:[C]1[C][C]C2([C]1)[C][c][c]-[c]n2;131.0683:[C]1[C][C]C2([C]1)[C][c][c]-[c]n2;132.0804:[C]1[C][C]C2([C]1)[C][c][c]-[c]n2;133.0786:[C]1[C][C][C]([C]1)n([c][C])[c][n];159.092:[C]1[C][C]C2([C]1)[C][c]c([c])-c([n])n2;171.1144:[C]1[C][C]C2([C]1)[C][c]c([c])-[c]n2[c][C];272.1716:[C]1[C][C]C2([C]1)[C]c3[c]c(c([c]c3-[c]n2[c][C])O[C])O[C] 299.163376912 CNP0239663 C17H21N3O2 117.0693:[C9H11-2H]+;130.065:[C9H10N-2H]+;131.0683:[C9H10N-H]+;132.0804:[C9H10N]+;133.0786:[C8H11N2-2H]+;159.092:[C10H11N2]+;171.1144:[C12H14N-H]+;272.1716:[C17H21NO2]+H+ UHFFFAOYSA XMFJHANHXYIDSH 49.79381894951074 117.0693_13.7;130.065_999.0;131.0683_95.3;132.0804_27.9;133.0786_11.8;159.092_48.8;171.1144_11.8;272.1716_9.8 8 16 515 515_CNP0239663 0.45167876733750245 0.3315244845118693 InChI=1S/C17H21N3O2/c1-11(2)7-8-18-16(21)12-5-6-13-14(10-12)19-15-4-3-9-20(15)17(13)22/h5-6,10-11H,3-4,7-9H2,1-2H3,(H,18,21) 1967.0;1784.0;1684.0;1058.0;1101.0;1101.0;1013.0;653.0 2 131.0683:[C]1[C][C]n2c1n[c]c([c])[c]2;132.0804:[C]([C][C]([C])[C])N=[C]c([c])[c];133.0786:[C]([C][C]([C])[C])N=[C]c([c])[c];159.0328:[c]1[c]c([c][c]c1c=O)C(=N[C])[O];159.092:[C]1[C][C]nc1nc2[c][c][c][c][c]2;170.0583:[C]([C])c1nc2[c][c][c][c]c2c(n1)=O;171.1144:[c]1[c]c([c][c][c]1)[C]=N[C][C][C]([C])[C];272.1716:[C]1[C][C]nc1nc2[c]c([c][c][c]2)C(=N[C][C][C]([C])[C])[O] 299.163376912 CNP0278786 C17H21N3O2 131.0683:[C8H7N2]+;132.0804:[C9H12N-2H]+;133.0786:[C9H12N-H]+;159.0328:[C9H6NO2-H]+;159.092:[C10H9N2+H]+H+;170.0583:[C10H7N2O-H]+;171.1144:[C12H13N]+;272.1716:[C16H21N3O]+H+ UHFFFAOYSA TXNBTGHMCGVSOW 41.49303161126576 131.0683_95.3;132.0804_27.9;133.0786_11.8;159.0328_11.2;159.092_48.8;170.0583_11.2;171.1144_11.8;272.1716_9.8 8 16 515 515_CNP0278786 0.45416292684999915 0.2217560008392716 InChI=1S/C17H21N3O2/c1-11(2)18-16(21)12-7-8-13-14(10-12)19-15-6-4-3-5-9-20(15)17(13)22/h7-8,10-11H,3-6,9H2,1-2H3,(H,18,21) 448.0;1977.0;1113.0;1421.0;1070.0;653.0 2 88.0767:[C]([C])([C])N=[C][O];133.0786:[C]1[C][C][C]nc([C]1)n[c][c];142.066:[c]1[c]c([c][c][c]1)[C]=N[C]([C])[C];159.092:[c]1[c]c([c]c([c]1)[n])[C]=N[C]([C])[C];170.0583:[c]1[c]c([c][c]c1c=O)[C]=N[C]([C])[C];272.1716:[C]1[C][C][C]nc([C]1)nc2[c]c([c][c][c]2)C(=N[C]([C])[C])[O] 299.163376912 CNP0396818 C17H21N3O2 88.0767:[C4H8NO+H]+H+;133.0786:[C8H10N2-H]+;142.066:[C10H9N-H]+;159.092:[C10H9N2+H]+H+;170.0583:[C11H9NO-H]+;272.1716:[C16H21N3O]+H+ UHFFFAOYSA BAWCZXFRVHYHFL 27.754597873395824 88.0767_9.3;133.0786_11.8;142.066_11.8;159.092_48.8;170.0583_11.2;272.1716_9.8 6 16 515 515_CNP0396818 0.41073264609095844 0.2130026626702757 InChI=1S/C17H21N3O2/c1-17(2)9-14-16(15(21)10-17)11(18-22)8-13-12-4-3-5-19(12)6-7-20(13)14/h3-5,13,22H,6-10H2,1-2H3 2020.0;753.0;1392.0;696.0 2 131.0683:[c]([c])n1[C][C]N([C]c1[c])[C];133.0786:[c]1[c][c]n2[C][C][N][C]([C])c12;159.092:[c]1[c][c]n2[C][C]N([C]c12)C([C])=[C];272.1716:[c]1[c][c]n2[C][C]N3[C]([C]C([C]=C3[C]C([C])([C])[C])=N[O])c12 299.163376912 CNP0288628 C17H21N3O2 131.0683:[C8H8N2-H]+;133.0786:[C8H10N2-H]+;159.092:[C10H10N2]+H+;272.1716:[C16H21N3O]+H+ UHFFFAOYSA COZDFPUSXSCNHJ 26.659045193825207 131.0683_95.3;133.0786_11.8;159.092_48.8;272.1716_9.8 4 16 515 515_CNP0288628 0.4050064284658558 0.2075747514462899 InChI=1S/C19H22O3/c1-14(2)5-4-6-15(3)11-12-21-17-9-7-16-8-10-19(20)22-18(16)13-17/h5,7-11,13H,4,6,12H2,1-3H3/p+1 1532.0;1168.0;1091.0;1056.0;808.0 2 91.0547:[c]1[c]c([c])[c][c][c]1;103.0545:[c]1[c]c([c][c])[c][c][c]1;159.0328:[c]1[c]c2[c][c][c]oc2[c]c1O[C];159.092:[c]1[c][c][c][c]c1O[C][C]=C([C])[C];272.1716:[C]([C][C]C([C])=[C][C]Oc1[c][c]c([c][c])c([c]1)o)=C([C])[C] 299.16417101609 CNP0092476 C19H23O3+ 91.0547:[C7H4+2H]+H+;103.0545:[C8H5+H]+H+;159.0328:[C10H6O2]+H+;159.092:[C11H11O]+;272.1716:[C18H22O2+H]+H+ UHFFFAOYSA RSDDHGSKLOSQFK 25.97969720439511 91.0547_12.5;103.0545_55.8;159.0328_11.2;159.092_48.8;272.1716_9.8 5 16 515 515_CNP0092476 0.37556303556333187 0.2006511478021199 InChI=1S/C17H21N3O2/c1-12-15(13(2)22-19-12)10-17(21)20-9-4-3-7-16(20)14-6-5-8-18-11-14/h5-6,8,11,16H,3-4,7,9-10H2,1-2H3 2035.0;1158.0;753.0;653.0;1596.0 2 128.0493:c([C])([c][C]C([N])=O)o[n];131.0683:[c]1[c][c]n[c]c1[C]([C][C])[N];132.0804:[C][C][C][C]c1[c][c][c]n[c]1;133.0786:[C][C][C][C]c1[c][c][c]n[c]1;272.1716:[C][C][C][C](c1[c][c][c]n[c]1)[N][C][C]c2c([C])noc2[C] 299.163376912 CNP0406868 C17H21N3O2 128.0493:[C5H5N2O2+2H]+H+;131.0683:[C8H9N2-2H]+;132.0804:[C9H11N-H]+;133.0786:[C9H11N]+;272.1716:[C16H19N3O+2H]+H+ UHFFFAOYSA SDKFSZXPJAJNKJ 25.113150936192916 128.0493_14.9;131.0683_95.3;132.0804_27.9;133.0786_11.8;272.1716_9.8 5 16 515 515_CNP0406868 0.41611858804470253 0.197152600387415 InChI=1S/C17H21N3O2/c1-2-4-13(5-3-1)16-18-19-17(22-16)14-6-9-20(12-14)15-7-10-21-11-8-15/h1-5,14-15H,6-12H2 1506.0;1456.0;1934.0;2339.0;2252.0;1226.0 2 88.0767:[C]([C][C][N])O[C];91.0547:[c]1[c][c][c]c([c]1)-[c];131.0683:[c]1[c][c][c]c([c]1)-[c]nn[c];159.092:[c]1[c][c][c]c([c]1)-[c]nn[c][C][C];171.1144:[C]1[C][C]([C][C]O1)N([C])[C][C][c]o;272.1716:[c]1[c][c][c]c([c]1)-[c]o[c][C]2[C][C]N([C]2)[C]3[C][C]O[C][C]3 299.163376912 CNP0414364 C17H21N3O2 88.0767:[C4H7NO+2H]+H+;91.0547:[C7H5+H]+H+;131.0683:[C8H5N2+H]+H+;159.092:[C10H8N2+2H]+H+;171.1144:[C9H14NO2+2H]+H+;272.1716:[C17H21NO2]+H+ UHFFFAOYSA BJGULRSKORFTAA 24.67527878721544 88.0767_9.3;91.0547_12.5;131.0683_95.3;159.092_48.8;171.1144_11.8;272.1716_9.8 6 16 515 515_CNP0414364 0.39181569602854943 0.1171968346724635 InChI=1S/C17H21N3O2/c1-21-15-7-5-12(6-8-15)16-18-19-17(22-16)13-9-10-20(11-13)14-3-2-4-14/h5-8,13-14H,2-4,9-11H2,1H3 1570.0;1013.0;1226.0 2 159.0328:[c]1[c]c([c][c]c1O[C])-[c]o[c][n];170.0583:[c]1[c]c([c][c][c]1)-c2nnc([C][C])o2;272.1716:[C]1[C][C][C]1N2[C][C][C]([C]2)[c]o[c]-c3[c][c]c([c][c]3)O[C] 299.163376912 CNP0055215 C17H21N3O2 159.0328:[C9H7NO2-2H]+;170.0583:[C10H6N2O]+;272.1716:[C17H21NO2]+H+ UHFFFAOYSA WVXCRXZSHLMJJY 14.6681533129138 159.0328_11.2;170.0583_11.2;272.1716_9.8 3 16 515 515_CNP0055215 0.36341837829013846 0.1171968346724635 InChI=1S/C17H21N3O2/c1-21-15-6-4-13(5-7-15)16-18-19-17(22-16)14-8-9-20(11-14)10-12-2-3-12/h4-7,12,14H,2-3,8-11H2,1H3 1570.0;1013.0;1226.0 2 159.0328:[c]1[c]c([c][c]c1O[C])-[c]o[c][n];170.0583:[c]1[c]c([c][c][c]1)-c2nnc([C][C])o2;272.1716:[C]1[C][C]1[C]N2[C][C][C]([C]2)[c]o[c]-c3[c][c]c([c][c]3)O[C] 299.163376912 CNP0205468 C17H21N3O2 159.0328:[C9H7NO2-2H]+;170.0583:[C10H6N2O]+;272.1716:[C17H21NO2]+H+ UHFFFAOYSA JMGGZOCBRQMWTE 14.6681533129138 159.0328_11.2;170.0583_11.2;272.1716_9.8 3 16 515 515_CNP0205468 0.36324434777208175 0.1171968346724635 InChI=1S/C17H21N3O2/c1-21-15-5-3-2-4-14(15)17-19-18-16(22-17)13-8-9-20(11-13)10-12-6-7-12/h2-5,12-13H,6-11H2,1H3 1570.0;1013.0;1226.0 2 159.0328:[c]1[c][c]c(c([c]1)O[C])-c([n])o[c];170.0583:[c]1[c][c]c([c][c]1)-c2nnc([C][C])o2;272.1716:[c]1[c][c]c(c([c]1)O[C])-[c]o[c][C]2[C][C]N([C][C]3[C][C]3)[C]2 299.163376912 CNP0373584 C17H21N3O2 159.0328:[C9H7NO2-2H]+;170.0583:[C10H6N2O]+;272.1716:[C17H21NO2]+H+ UHFFFAOYSA AWLLMKSYEPEULS 14.6681533129138 159.0328_11.2;170.0583_11.2;272.1716_9.8 3 16 515 515_CNP0373584 0.3631588659991578 0.1156880497067345 InChI=1S/C17H21N3O2/c1-2-3-4-7-10-20-11-12-15(17(20)22)18-13-8-5-6-9-14(13)19-16(12)21/h5-6,8-9,18H,2-4,7,10-11H2,1H3,(H,19,21) 1058.0;653.0 2 170.0583:[c]1[c][c]c([c][c]1)[N]C2=[C][C][N]C2=O;272.1716:[C]([C])[C][C][C][C][N][C]C1=[C][N]c2[c][c][c][c]c2N=C1[O] 299.163376912 CNP0167188 C17H21N3O2 170.0583:[C10H7N2O-H]+;272.1716:[C16H21N3O]+H+ UHFFFAOYSA RYPGVCWQYDQMOW 14.479316393765064 170.0583_11.2;272.1716_9.8 2 16 515 515_CNP0167188 0.36414999986405294 0.0598135927306281 InChI=1S/C14H25N3O2S/c1-4-6-16(2)10-13-11-17-7-5-12(13)8-14(17)9-15-20(3,18)19/h1,12-15H,5-11H2,2-3H3 1375.0 2 272.1716:C(#[C])[C]N([C])[C][C]1[C][N][C]([C][C]1[C])[C][N]S([C])=O 299.16674804 CNP0012167 C14H25N3O2S 272.1716:[C13H23N3OS+2H]+H+ UHFFFAOYSA SKRPBSTWXBATNS 7.486165909011383 272.1716_9.8 1 16 515 515_CNP0012167 0.3245949300594267 1.0 InChI=1S/C11H19N3O5S/c1-16-6-18-9-5-7(11(15)17-2)4-8(13-14-12)10(9)19-20-3/h5,8-10H,4,6H2,1-3H3,(H2,12,13) 696.0;796.0;523.0;511.0;511.0;511.0;611.0;708.0;769.0;360.0;348.0;348.0;360.0 2 151.0368:[C]([C]O[C]O[C])OS[C];154.0658:C([C][C][N]N=[N])(=[C])C(=O)O[C];216.0797:C=1([C][C]([C]([C][C]1)OS[C])[N])C(=O)O[C];217.0892:[C]=1[C][C]([C]([C]([C]1)O[C]O[C])OS[C])[N];218.0739:[C]=1[C][C]([C]([C]([C]1)O[C]O[C])OS[C])[N];218.0955:[C]=1[C][C]([C]([C]([C]1)O[C]O[C])OS[C])[N];219.1006:[C]=1[C][C]([C]([C]([C]1)O[C]O[C])OS[C])[N];227.0873:C=1([C][C]([C]([C]([C]1)O[C])[O])[N]N=[N])C(=O)O[C];229.0757:C=1([C][C]([C]([C][C]1)OS[C])[N][N])C(=O)O[C];245.0833:C=1([C][C]([C]([C][C]1)OS[C])[N]N=[N])C(=O)O[C];246.0919:[C]=1[C][C]([C]([C]([C]1)O[C]O[C])OS[C])[N]N=[N];247.0956:[C]=1[C][C]([C]([C]([C]1)O[C]O[C])OS[C])[N]N=[N];274.0861:C=1([C][C]([C]([C]([C]1)O[C])OS[C])[N]N=[N])C(=O)O[C] 305.10454170800006 CNP0153096 C11H19N3O5S 151.0368:[C5H10O3S]+H+;154.0658:[C6H9N3O2-H]+;216.0797:[C9H13NO3S]+H+;217.0892:[C9H15NO3S]+;218.0739:[C9H15NO3S]+H+;218.0955:[C9H15NO3S]+H+;219.1006:[C9H15NO3S+H]+H+;227.0873:[C9H13N3O4]+;229.0757:[C9H13N2O3S]+;245.0833:[C9H14N3O3S]+H+;246.0919:[C9H16N3O3S]+;247.0956:[C9H16N3O3S]+H+;274.0861:[C10H15N3O4S]+H+ UHFFFAOYSA PPVQDNRCMRAFGT 644.7678336103884 151.0368_68.7;154.0658_156.1;216.0797_65.6;217.0892_999.0;218.0739_93.7;218.0955_146.7;219.1006_128.0;227.0873_106.1;229.0757_74.9;245.0833_64.0;246.0919_796.1;247.0956_123.3;274.0861_234.1 13 16 523 523_CNP0153096 1.0 0.9116724239688988 InChI=1S/C14H15N3O5/c1-22-12(19)7-15-11(18)6-10-14(21)16-9-5-3-2-4-8(9)13(20)17-10/h2-5,10H,6-7H2,1H3,(H,15,18)(H,16,21)(H,17,20) 1291.0;1478.0;448.0;765.0;865.0;613.0;1309.0;1409.0;2385.0;653.0;448.0;348.0;348.0;360.0 2 117.0694:C([C])(=N[C][C]O[C])[O];151.0368:[C]([C][C]=N[C]C(=O)O[C])[C][O];191.0883:[c]1[c][c]c2c([c]1)N=C([C]([C])N=C2[O])[O];216.0797:[c]1[c][c]c2c([c]1)N=C([C]([C][C]=[N])N=C2[O])[O];217.0892:[c]1[c][c]c2c([c]1)N=C([C]([C][C]=[N])N=C2[O])[O];218.0739:[c]1[c][c]c2c([c]1)N=C([C]([C][C][O])N=C2[O])[O];218.0955:[c]1[c][c][c]c([c]1)N=C([C]([C]C(=N[C])[O])[N])[O];219.1006:[c]1[c][c][c]c([c]1)N=C([C]([C]C(=N[C])[O])[N])[O];227.0873:[c]([c])N=C([C]([C]C(=N[C]C(=O)O[C])[O])[N])[O];229.0757:[C]([C]C(=N[C]C(=O)O[C])[O])(C(=[N])[O])N=[C][O];245.0833:[c]1[c][c]c2c([c]1)N=C([C]([C]C(=N[C])[O])N=C2[O])[O];246.0919:[c]1[c][c]c2c([c]1)N=C([C]([C]C(=N[C])[O])N=C2[O])[O];247.0956:[c]1[c][c]c2c([c]1)N=C([C]([C]C(=N[C])[O])N=C2[O])[O];274.0861:[c]1[c][c]c2c([c]1)N=C([C]([C]C(=N[C][C]=O)[O])N=C2[O])[O] 305.10117058000003 CNP0274251 C14H15N3O5 117.0694:[C5H8NO2+2H]+H+;151.0368:[C7H7NO3-2H]+;191.0883:[C10H9N2O2+H]+H+;216.0797:[C11H8N3O2+H]+H+;217.0892:[C11H8N3O2+2H]+H+;218.0739:[C11H10N2O3]+;218.0955:[C11H11N3O2]+H+;219.1006:[C11H11N3O2+H]+H+;227.0873:[C9H10N3O4+2H]+H+;229.0757:[C8H11N3O5]+;245.0833:[C12H12N3O3-H]+;246.0919:[C12H12N3O3]+;247.0956:[C12H12N3O3]+H+;274.0861:[C13H11N3O4]+H+ UHFFFAOYSA UZJOAKDVICYXFI 587.8170537647584 117.0694_90.5;151.0368_68.7;191.0883_110.8;216.0797_65.6;217.0892_999.0;218.0739_93.7;218.0955_146.7;219.1006_128.0;227.0873_106.1;229.0757_74.9;245.0833_64.0;246.0919_796.1;247.0956_123.3;274.0861_234.1 14 16 523 523_CNP0274251 0.9618527236697101 0.8896317081329334 InChI=1S/C14H15N3O5/c18-11(16-6-13(20)21)5-15-12(19)8-17-7-9-3-1-2-4-10(9)14(17)22/h1-4H,5-8H2,(H,15,19)(H,16,18)(H,20,21) 810.0;1772.0;1101.0;405.0;1158.0;1058.0;1266.0;958.0;958.0;1977.0;665.0;405.0;305.0;305.0;1013.0 2 117.0694:C([C]N=C([C])[O])(=[N])[O];136.0753:[c]([c])c1c([c])[C]N([C])C1=O;154.0658:C([C]N=C([C][N][C])[O])(=N[C])[O];191.0883:[c]1[c][c]c2[C]N([C]C(=[N])[O])C(c2[c]1)=O;216.0797:[c]1[c][c]c([C][N][C]C(=N[C]C(=[N])[O])[O])[c][c]1;217.0892:[c]1[c][c]c([C][N][C]C(=N[C]C(=[N])[O])[O])[c][c]1;218.0739:[c]1[c][c][c]c([c]1)C([N][C]C(=N[C][C][O])[O])=O;218.0955:[c]1[c][c]c([C][N][C]C(=N[C]C(=[N])[O])[O])[c][c]1;219.1006:[c]1[c][c]c([C][N][C]C(=N[C]C(=[N])[O])[O])[c][c]1;227.0873:[c]([C][N][C]C(=N[C]C(=N[C]C(=O)[O])[O])[O])[c];229.0757:[c]1[c][c]c2[C]N([C]C(=N[C][C]=[N])[O])C(c2[c]1)=O;245.0833:[c]1[c][c]c2[C]N([C]C(=N[C]C(=[N])[O])[O])C(c2[c]1)=O;246.0919:[c]1[c][c]c2[C]N([C]C(=N[C]C(=[N])[O])[O])C(c2[c]1)=O;247.0956:[c]1[c][c]c2[C]N([C]C(=N[C]C(=[N])[O])[O])C(c2[c]1)=O;274.0861:[c]1[c][c][c]c([c]1)C([N][C]C(=N[C][C]=N[C]C(=O)[O])[O])=O 305.10117058000003 CNP0395630 C14H15N3O5 117.0694:[C4H6N2O2+2H]+H+;136.0753:[C8H7NO+2H]+H+;154.0658:[C6H9N3O2-H]+;191.0883:[C10H9N2O2+H]+H+;216.0797:[C11H12N3O2-2H]+;217.0892:[C11H12N3O2-H]+;218.0739:[C11H10N2O3]+;218.0955:[C11H12N3O2]+;219.1006:[C11H12N3O2]+H+;227.0873:[C9H11N3O4+H]+H+;229.0757:[C12H10N3O2]+H+;245.0833:[C12H12N3O3-H]+;246.0919:[C12H12N3O3]+;247.0956:[C12H12N3O3]+H+;274.0861:[C13H11N3O4]+H+ UHFFFAOYSA TVDGNRPJIXOMHW 573.6059091639808 117.0694_90.5;136.0753_70.2;154.0658_156.1;191.0883_110.8;216.0797_65.6;217.0892_999.0;218.0739_93.7;218.0955_146.7;219.1006_128.0;227.0873_106.1;229.0757_74.9;245.0833_64.0;246.0919_796.1;247.0956_123.3;274.0861_234.1 15 16 523 523_CNP0395630 0.9516424937911181 0.7888619357098241 InChI=1S/C14H15N3O5/c1-8(16-10(18)7-21-2)13-11(14(19)20)12(17-22-13)9-4-3-5-15-6-9/h3-6,8H,7H2,1-2H3,(H,16,18)(H,19,20) 348.0;1529.0;796.0;896.0;305.0;1556.0;1784.0;2544.0;448.0;696.0;708.0;808.0;360.0 2 117.0694:[C]([C])N=C([C]O[C])[O];151.0368:[C]([C])c1c(c(-[c])no1)C(=O)[O];216.0797:[c]1[c][c]n[c]c1-c2[c]c([C]([C])N=[C][O])on2;217.0892:[c]1[c][c]n[c]c1-c2[c]c([C]([C])N=[C][O])on2;218.0739:[c]1[c][c]n[c]c1-c2c(c([C][C])on2)C(=O)[O];218.0955:[c]1[c][c]n[c]c1-c2c(c([C]([C])[N])on2)[C][O];219.1006:[c]1[c][c]n[c]c1-[c]no[c][C]([C])N=C([C])[O];227.0873:[C]([C])(c(c([c]-[c])C(=O)[O])o)N=C([C]O[C])[O];229.0757:[C]([C])(c1c([c]no1)C(=O)[O])N=C([C]O[C])[O];245.0833:[c]1[c][c]n[c]c1-c2[c]c([C]N=C([C]O[C])[O])on2;246.0919:[c]1[c][c]n[c]c1-c2[c]c([C]([C])N=C([C][O])[O])on2;247.0956:[c]1[c][c]n[c]c1-c2[c]c([C]([C])N=C([C][O])[O])on2;274.0861:[c]1[c][c]n[c]c1-c2c(c([C]([C])N=C([C])[O])on2)C(=O)[O] 305.10117058000003 CNP0015431 C14H15N3O5 117.0694:[C5H10NO2]+H+;151.0368:[C7H5NO3]+;216.0797:[C11H8N3O2+H]+H+;217.0892:[C11H8N3O2+2H]+H+;218.0739:[C11H9N2O3]+H+;218.0955:[C11H9N3O2+2H]+H+;219.1006:[C11H10N3O2+2H]+H+;227.0873:[C10H11NO5+H]+H+;229.0757:[C9H11N2O5+H]+H+;245.0833:[C12H10N3O3]+H+;246.0919:[C12H11N3O3]+H+;247.0956:[C12H11N3O3+H]+H+;274.0861:[C13H11N3O4]+H+ UHFFFAOYSA BLQFOFIPERVOIC 508.6328013053208 117.0694_90.5;151.0368_68.7;216.0797_65.6;217.0892_999.0;218.0739_93.7;218.0955_146.7;219.1006_128.0;227.0873_106.1;229.0757_74.9;245.0833_64.0;246.0919_796.1;247.0956_123.3;274.0861_234.1 13 16 523 523_CNP0015431 0.9246107396982515 0.7773172399686668 InChI=1S/C14H15N3O5/c1-8(13(20)21)15-11(18)6-7-17-12(19)9-4-2-3-5-10(9)16-14(17)22/h2-5,8H,6-7H2,1H3,(H,15,18)(H,16,22)(H,20,21) 1291.0;1158.0;448.0;765.0;865.0;613.0;958.0;1058.0;1977.0;653.0;696.0;796.0;896.0;808.0 2 117.0694:[C]([C])([C][O])N=C([C])[O];154.0658:[C]([C]C(=N[C][C])[O])nc([n])[O];191.0883:[c]1[c][c]c2c([c]1)nc(n([C][C])c2=O)[O];216.0797:[c]1[c][c]c2c([c]1)nc(n([C][C][C]=[N])c2=O)[O];217.0892:[c]1[c][c]c2c([c]1)nc(n([C][C][C]=[N])c2=O)[O];218.0739:[c]1[c][c]c2c([c]1)nc(n([C][C][C][O])c2=O)[O];218.0955:[c]1[c][c]c([c][c]1)c(n[C][C]C(=N[C][C])[O])=O;219.1006:[c]1[c][c]c([c][c]1)c(n[C][C]C(=N[C][C])[O])=O;227.0873:[C]([C]C(=N[C]([C])C(=O)[O])[O])nc(n[c][c])[O];229.0757:[C]([C]C(=N[C]([C])C(=O)[O])[O])n(c=O)c([n])[O];245.0833:[c]1[c][c]c2c([c]1)nc(n([C][C]C(=N[C])[O])c2=O)[O];246.0919:[c]1[c][c]c2c([c]1)nc(n([C][C]C(=N[C])[O])c2=O)[O];247.0956:[c]1[c][c]c2c([c]1)nc(n([C][C]C(=N[C])[O])c2=O)[O];274.0861:[c]1[c][c]c2c([c]1)nc(n([C][C][C]=N[C]C(=O)[O])c2=O)[O] 305.10117058000003 CNP0121191 C14H15N3O5 117.0694:[C5H8NO2+2H]+H+;154.0658:[C6H10N3O2-2H]+;191.0883:[C10H9N2O2+H]+H+;216.0797:[C11H8N3O2+H]+H+;217.0892:[C11H8N3O2+2H]+H+;218.0739:[C11H10N2O3]+;218.0955:[C12H13N2O2]+H+;219.1006:[C12H13N2O2+H]+H+;227.0873:[C9H11N3O4+H]+H+;229.0757:[C8H11N3O5]+;245.0833:[C12H10N3O3]+H+;246.0919:[C12H10N3O3+H]+H+;247.0956:[C12H10N3O3+2H]+H+;274.0861:[C13H10N3O4+H]+H+ UHFFFAOYSA VQRQBKYESYFJRF 501.1891528426037 117.0694_90.5;154.0658_156.1;191.0883_110.8;216.0797_65.6;217.0892_999.0;218.0739_93.7;218.0955_146.7;219.1006_128.0;227.0873_106.1;229.0757_74.9;245.0833_64.0;246.0919_796.1;247.0956_123.3;274.0861_234.1 14 16 523 523_CNP0121191 0.90205455698913 0.7654316034683636 InChI=1S/C16H18O6/c1-7-14-8(4-9(22-7)6-13(19)20)5-10-11(17)2-3-12(18)15(10)16(14)21/h5,7,9,11,17,21H,2-4,6H2,1H3,(H,19,20)/p-1 1324.0;1224.0;1068.0;808.0;708.0;708.0;708.0;796.0;448.0;348.0;708.0 2 151.0368:[C]1[C][C](c([c])c(C1=O)[c][O])[O];154.0658:[C]1([C])[c][c][C][C]([C]C(=O)[O-])O1;216.0797:[C]1[C][C]c2[c]c([C])c([C]([C])[O])c(c2C1=O)[O];217.0892:[C]1[C][C](c2[c]c([C])c([C][C])c(c2C1=O)[O])[O];218.0955:[C]1[C][C](c2[c]c([C])c([C][C])c(c2C1=O)[O])[O];219.1006:[C]1[C][C](c2[c]c([C])c([C][C])c(c2C1=O)[O])[O];229.0757:[C]1[C][C]c2[c]c3[C][C]O[C]([C])c3c(c2C1=O)[O];245.0833:[C]1[C][C](c2[c]c3[C][C]([C])O[C]c3c(c2C1=O)[O])[O];246.0919:[C]1[C][C](c2[c]c3[C][C]O[C]([C])c3c(c2C1=O)[O])[O];247.0956:[C]1[C][C](c2[c]c3[C][C]O[C]([C])c3c(c2C1=O)[O])[O];274.0861:[C]1[C][C](c2[c]c3[C][C]([C][C]=O)O[C]c3c(c2C1=O)[O])[O] 305.10306184391004 CNP0067669 C16H17O6- 151.0368:[C8H8O3-H]+;154.0658:[C8H9O3]+H+;216.0797:[C13H12O3]+;217.0892:[C13H14O3-H]+;218.0955:[C13H14O3]+;219.1006:[C13H14O3]+H+;229.0757:[C14H13O3]+;245.0833:[C14H14O4-H]+;246.0919:[C14H15O4-H]+;247.0956:[C14H15O4]+;274.0861:[C15H14O5]+ UHFFFAOYSA WGMNUJNCGZFZPD 493.5256767452226 151.0368_68.7;154.0658_156.1;216.0797_65.6;217.0892_999.0;218.0955_146.7;219.1006_128.0;229.0757_74.9;245.0833_64.0;246.0919_796.1;247.0956_123.3;274.0861_234.1 11 16 523 523_CNP0067669 0.9024258715477732 0.7584872780888169 InChI=1S/C14H15N3O5/c1-3-22-13(18)11-8(2)15-14(19)16-12(11)9-5-4-6-10(7-9)17(20)21/h4-7,12H,3H2,1-2H3,(H2,15,16,19) 1466.0;1113.0;1058.0;765.0;865.0;958.0;1055.0;1155.0;1784.0;1417.0;653.0;753.0;610.0;808.0 2 136.0753:[c]1[c][c][c][c]c1[C][N][C][O];154.0658:[C]([C])OC([C]=C([C])N=[C][N])=O;191.0883:[c]1[c][c]c([c]c1[C]([C]=[C][C])[N])N(=O)=O;216.0797:[c]1[c][c][c][c]c1[C]2C(=C([C])N=C([N]2)[O])[C]=O;217.0892:[c]1[c][c][c][c]c1[C]2C(=C([C])N=C([N]2)[O])[C]=O;218.0739:[c]1[c][c]c([c]c1[C][C]=C([C])N=[C][O])N(=O)=O;218.0955:[c]1[c][c]c([c]c1[C]2[C]=C([C])N=C([N]2)[O])N=O;219.1006:[c]1[c][c]c([c]c1[C]2[C]=C([C])N=C([N]2)[O])N=O;227.0873:[C]([C])OC(C1=C([C])N=[C][N][C]1c([c][c][c])[c])=O;229.0757:[C]([C])OC(C(=[C][C])[C]c1[c][c][c]c([c]1)N=O)=O;245.0833:[c]1[c][c][c][c]c1[C]2C(=C([C])N=C([N]2)[O])C(=O)O[C];246.0919:[c]1[c][c][c][c]c1[C]2C(=C([C])N=C([N]2)[O])C(=O)O[C];247.0956:[C]([C])OC(C(=[C][C])[C]c1[c][c][c]c([c]1)N(=O)=O)=O;274.0861:[c]1[c][c]c([c]c1[C]2C(=C([C])N=[C][N]2)C(=O)O[C])N(=O)=O 305.10117058 CNP0031361 C14H15N3O5 136.0753:[C8H7NO+2H]+H+;154.0658:[C7H8N2O2+H]+H+;191.0883:[C10H9N2O2+H]+H+;216.0797:[C12H10N2O2+H]+H+;217.0892:[C12H10N2O2+2H]+H+;218.0739:[C11H9N2O3]+H+;218.0955:[C11H10N3O2+H]+H+;219.1006:[C11H10N3O2+2H]+H+;227.0873:[C13H13N2O2-2H]+;229.0757:[C13H13NO3-2H]+;245.0833:[C13H12N2O3]+H+;246.0919:[C13H12N2O3+H]+H+;247.0956:[C13H13NO4]+;274.0861:[C13H10N3O4+H]+H+ UHFFFAOYSA PPBNQKLDXXHPMH 489.0481991143667 136.0753_70.2;154.0658_156.1;191.0883_110.8;216.0797_65.6;217.0892_999.0;218.0739_93.7;218.0955_146.7;219.1006_128.0;227.0873_106.1;229.0757_74.9;245.0833_64.0;246.0919_796.1;247.0956_123.3;274.0861_234.1 14 16 523 523_CNP0031361 0.8948589146485783 0.7584872780888169 InChI=1S/C14H15N3O5/c1-3-22-13(18)11-8(2)15-14(19)16-12(11)9-6-4-5-7-10(9)17(20)21/h4-7,12H,3H2,1-2H3,(H2,15,16,19) 1466.0;1113.0;1058.0;765.0;865.0;958.0;1055.0;1155.0;1784.0;1417.0;653.0;753.0;610.0;808.0 2 136.0753:[c]1[c][c]c([c][c]1)[C][N][C][O];154.0658:[C]([C])OC([C]=C([C])N=[C][N])=O;191.0883:[c]1[c][c]c(c([c]1)N(=O)=O)[C]([C]=[C][C])[N];216.0797:[c]1[c][c]c([c][c]1)[C]2C(=C([C])N=C([N]2)[O])[C]=O;217.0892:[c]1[c][c]c([c][c]1)[C]2C(=C([C])N=C([N]2)[O])[C]=O;218.0739:[c]1[c][c]c(c([c]1)N(=O)=O)[C][C]=C([C])N=[C][O];218.0955:[c]1[c][c]c(c([c]1)N=O)[C]2[C]=C([C])N=C([N]2)[O];219.1006:[c]1[c][c]c(c([c]1)N=O)[C]2[C]=C([C])N=C([N]2)[O];227.0873:[C]([C])OC(C1=C([C])N=[C][N][C]1[c][c][c][c][c])=O;229.0757:[C]([C])OC(C(=[C][C])[C]c1[c][c][c][c]c1N=O)=O;245.0833:[c]1[c][c]c([c][c]1)[C]2C(=C([C])N=C([N]2)[O])C(=O)O[C];246.0919:[c]1[c][c]c([c][c]1)[C]2C(=C([C])N=C([N]2)[O])C(=O)O[C];247.0956:[C]([C])OC(C(=[C][C])[C]c1[c][c][c][c]c1N(=O)=O)=O;274.0861:[c]1[c][c]c(c([c]1)N(=O)=O)[C]2C(=C([C])N=[C][N]2)C(=O)O[C] 305.10117058 CNP0124145 C14H15N3O5 136.0753:[C8H7NO+2H]+H+;154.0658:[C7H8N2O2+H]+H+;191.0883:[C10H9N2O2+H]+H+;216.0797:[C12H10N2O2+H]+H+;217.0892:[C12H10N2O2+2H]+H+;218.0739:[C11H9N2O3]+H+;218.0955:[C11H10N3O2+H]+H+;219.1006:[C11H10N3O2+2H]+H+;227.0873:[C13H13N2O2-2H]+;229.0757:[C13H13NO3-2H]+;245.0833:[C13H12N2O3]+H+;246.0919:[C13H12N2O3+H]+H+;247.0956:[C13H13NO4]+;274.0861:[C13H10N3O4+H]+H+ UHFFFAOYSA IXWFTGMONIZBQL 489.0481991143667 136.0753_70.2;154.0658_156.1;191.0883_110.8;216.0797_65.6;217.0892_999.0;218.0739_93.7;218.0955_146.7;219.1006_128.0;227.0873_106.1;229.0757_74.9;245.0833_64.0;246.0919_796.1;247.0956_123.3;274.0861_234.1 14 16 523 523_CNP0124145 0.8941635769090168 0.6878774638050051 InChI=1S/C14H15N3O5/c1-3-16(4-2)14(20)10(8-15)5-9-6-11(17(21)22)13(19)12(18)7-9/h5-7,18-19H,3-4H2,1-2H3 1338.0;1072.0;1572.0;1584.0;1324.0;1529.0;1224.0;1224.0;1784.0;2031.0;653.0;753.0;853.0;808.0 2 136.0753:[C]([C])N([C][C])C(C(=[C])[C])=O;151.0368:c1([C])[c]c(c([c][c]1)[O])N(=O)=O;191.0883:[C]([C])N([C])C(C(=[C][c][c][c][O])C#N)=O;216.0797:[C]([C])N([C][C])C(C(=[C][c][c][c][c][O])C#N)=O;217.0892:[C]([C])N([C][C])C(C(=[C]c([c])[c][c][O])C#N)=O;218.0739:[C]([C])[N]C(C(=[C]c([c])[c]c([c][O])[O])C#N)=O;218.0955:[C]([C])N([C][C])C(C(=[C]c([c])[c][c][O])C#N)=O;219.1006:[C]([C])N([C][C])C(C(=[C]c([c])[c][c][O])C#N)=O;227.0873:[C]([C])N([C][C])C(C(=[C]c([c])[c][c][c][O])C#N)=O;229.0757:[C]([C])N([C][C])C(C(=[C]c([c][c]N=O)[c])C#N)=O;245.0833:[C]([C])N([C])C(C(=[C]c1[c][c]c(c([c]1)[O])[O])C#N)=O;246.0919:[C]([C])N([C])C(C(=[C]c1[c][c]c(c([c]1)[O])[O])C#N)=O;247.0956:[C]([C])N([C])C(C(=[C]c1[c][c]c(c([c]1)[O])[O])C#N)=O;274.0861:[C]([C])N([C])C(C(=[C]c1[c]c(c([c][c]1)[O])N(=O)=O)C#N)=O 305.10117058000003 CNP0021786 C14H15N3O5 136.0753:[C8H11NO-H]+;151.0368:[C7H3NO3+H]+H+;191.0883:[C10H10N2O2]+H+;216.0797:[C12H12N2O2]+;217.0892:[C12H14N2O2-H]+;218.0739:[C11H10N2O3]+;218.0955:[C12H14N2O2]+;219.1006:[C12H14N2O2]+H+;227.0873:[C13H13N2O2-2H]+;229.0757:[C12H13N3O2-2H]+;245.0833:[C13H12N2O3]+H+;246.0919:[C13H12N2O3+H]+H+;247.0956:[C13H12N2O3+2H]+H+;274.0861:[C13H10N3O4+H]+H+ UHFFFAOYSA JRURYQJSLYLRLN 443.5212621269615 136.0753_70.2;151.0368_68.7;191.0883_110.8;216.0797_65.6;217.0892_999.0;218.0739_93.7;218.0955_146.7;219.1006_128.0;227.0873_106.1;229.0757_74.9;245.0833_64.0;246.0919_796.1;247.0956_123.3;274.0861_234.1 14 16 523 523_CNP0021786 0.8541690572973476 0.6798338205642058 InChI=1S/C14H15N3O5/c18-12-4-3-8(7-11(12)17(21)22)6-9-14(20)16-5-1-2-10(16)13(19)15-9/h3-4,7,9-10,18H,1-2,5-6H2,(H,15,19) 1466.0;448.0;348.0;1324.0;1584.0;1324.0;958.0;1224.0;1224.0;1784.0;958.0;958.0;1058.0;1013.0 2 136.0753:[c]1[c]c([C][C][N])[c][c]c1[O];151.0368:[c]1[c]c([C])[c]c(c1[O])N(=O)=O;154.0658:[C]1[C][C]N2[C]1C(=N[C]C2=O)[O];191.0883:[C]1[C][C]N2[C]1C(=N[C]([C][c][c])C2=O)[O];216.0797:[C]1[C][C]N2[C]1C(=N[C]([C][c][c][c][c])C2=O)[O];217.0892:[C]1[C][C]N2[C]1C(=N[C]([C]c([c][c])[c])C2=O)[O];218.0739:[c]1[c]c([C][C]2C([N][C]C(=N2)[O])=O)[c][c]c1[O];218.0955:[C]1[C][C]N2[C]1C(=N[C]([C]c([c][c])[c])C2=O)[O];219.1006:[C]1[C][C]N2[C]1C(=N[C]([C]c([c][c])[c])C2=O)[O];227.0873:[C]1[C][C]N2[C]1C(=N[C]([C]c([c][c][c])[c])C2=O)[O];245.0833:[C]([C])[C]1C(=N[C]([C]c2[c][c]c([c][c]2)[O])C([N]1)=O)[O];246.0919:[C]([C])[C]1C(=N[C]([C]c2[c][c]c([c][c]2)[O])C([N]1)=O)[O];247.0956:[C]([C])[C]1C(=N[C]([C]c2[c][c]c([c][c]2)[O])C([N]1)=O)[O];274.0861:[C]([C])[C]1C(=N[C]([C]c2[c][c][c]c([c]2)N(=O)=O)C([N]1)=O)[O] 305.10117058 CNP0088407 C14H15N3O5 136.0753:[C8H7NO+2H]+H+;151.0368:[C7H6NO3-H]+;154.0658:[C7H9N2O2]+H+;191.0883:[C10H12N2O2-H]+;216.0797:[C12H12N2O2]+;217.0892:[C12H14N2O2-H]+;218.0739:[C11H9N2O3]+H+;218.0955:[C12H14N2O2]+;219.1006:[C12H14N2O2]+H+;227.0873:[C13H13N2O2-2H]+;245.0833:[C13H13N2O3]+;246.0919:[C13H13N2O3]+H+;247.0956:[C13H13N2O3+H]+H+;274.0861:[C13H11N3O4]+H+ UHFFFAOYSA ITINUQXUQFAVER 438.3349797002565 136.0753_70.2;151.0368_68.7;154.0658_156.1;191.0883_110.8;216.0797_65.6;217.0892_999.0;218.0739_93.7;218.0955_146.7;219.1006_128.0;227.0873_106.1;245.0833_64.0;246.0919_796.1;247.0956_123.3;274.0861_234.1 14 16 523 523_CNP0088407 0.8499838502443939 0.6696983416015688 InChI=1S/C19H15NO3/c1-21-18-11-14(20-16-5-3-2-4-15(16)18)8-6-13-7-9-17-19(10-13)23-12-22-17/h2-11H,12H2,1H3 2649.0;808.0;808.0;1225.0;1325.0;2145.0;2044.0;2144.0;2648.0;1080.0;1080.0;1180.0;1280.0;360.0 2 136.0753:[c]([c])c(c([c])c([c])O[C])[n];151.0368:[c]1[c][c]c2c([c]1)nc([C]=[C])[c][c]2;154.0658:[c]1[c][c]c2c([c]1)nc([C]=[C])[c][c]2;216.0797:[C](=[C]c1[c][c]c2c([c]1)O[C]O2)[c][c][c]O[C];217.0892:[C](=[C]c1[c][c]c2c([c]1)O[C]O2)[c][c][c]O[C];218.0739:[C](=[C]c1[c][c]c(c([c]1)[O])[O])c([c][c]O[C])[n];218.0955:[c]1[c][c][c]c([c]1)nc([C]=[C]c2[c][c][c][c][c]2)[c];219.1006:[c]1[c][c][c]c([c]1)nc([C]=[C]c2[c][c][c][c][c]2)[c];227.0873:[c]([c])[c]nc([C]=[C]c1[c][c]c2c([c]1)O[C]O2)[c];229.0757:[c]1[c][c]c2c([c]1)nc([C]=[C]c3[c][c][c][c][c]3)[c][c]2;245.0833:[c]1[c][c]c2c([c]1)nc([C]=[C]c3[c][c][c][c][c]3)[c]c2[O];246.0919:[c]1[c][c]c2c([c]1)nc([C]=[C]c3[c][c][c][c][c]3)[c]c2[O];247.0956:[c]1[c][c]c2c([c]1)nc([C]=[C]c3[c][c][c][c][c]3)[c]c2[O];274.0861:[c]1[c][c]c2c([c]1)nc([C]=[C]c3[c][c]c4c([c]3)O[C]O4)[c][c]2 305.10519334 CNP0211009 C19H15NO3 136.0753:[C8H7NO+2H]+H+;151.0368:[C11H6N-H]+;154.0658:[C11H6N+H]+H+;216.0797:[C13H11O3]+H+;217.0892:[C13H11O3+H]+H+;218.0739:[C12H9NO3+2H]+H+;218.0955:[C16H10N+H]+H+;219.1006:[C16H10N+2H]+H+;227.0873:[C14H10NO2+2H]+H+;229.0757:[C17H10N]+H+;245.0833:[C17H10NO]+H+;246.0919:[C17H10NO+H]+H+;247.0956:[C17H10NO+2H]+H+;274.0861:[C18H11NO2]+H+ UHFFFAOYSA CSEYCWDCFXVBDU 431.7999488869134 136.0753_70.2;151.0368_68.7;154.0658_156.1;216.0797_65.6;217.0892_999.0;218.0739_93.7;218.0955_146.7;219.1006_128.0;227.0873_106.1;229.0757_74.9;245.0833_64.0;246.0919_796.1;247.0956_123.3;274.0861_234.1 14 16 523 523_CNP0211009 0.947336054111658 0.6648293137737155 InChI=1S/C19H15NO3/c1-2-23-19(22)17-18(21)16-14-10-12-6-4-3-5-11(12)9-13(14)7-8-15(16)20-17/h3-10,17,20H,2H2,1H3 2548.0;1572.0;1324.0;1596.0;1091.0;1091.0;958.0;1191.0;1291.0;2020.0;1224.0;1103.0;1203.0;1303.0;1091.0 2 117.0694:[c]([c][c][c][c][c][c][c])[c];151.0368:c1([c])[c]C([C](C(=O)O[C])[N]1)=O;154.0658:[c]1[c][c]c2[c]c([c][c])[c][c]c2[c]1;191.0883:[c]1[c][c]c2[c]c3[c][c][c]c(c3[c]c2[c]1)[C];216.0797:[c]1[c][c]c2[c]c3[c][c]c4c(c3[c]c2[c]1)[C][C][N]4;217.0892:[c]1[c][c]c2[c]c3[c][c]c4c(c3[c]c2[c]1)[C][C][N]4;218.0739:[c]1[c][c]c2[c]c3[c][c][c]c(c3[c]c2[c]1)C([C])=O;218.0955:[c]1[c][c]c2[c]c3[c][c]c4c(c3[c]c2[c]1)[C][C][N]4;219.1006:[c]1[c][c]c2[c]c3[c][c]c4c(c3[c]c2[c]1)[C][C][N]4;227.0873:[C]([C])OC([C][N]c1[c][c]c2[c][c][c][c]c2[c]1)=O;229.0757:[C]([C])OC([C]1C(c2c([c])c([c][c]c2[N]1)[c])=O)=O;245.0833:[c]1[c][c]c2[c]c3[c][c]c4c(c3[c]c2[c]1)[C][C]([C]=O)[N]4;246.0919:[c]1[c][c]c2[c]c3[c][c]c4c(c3[c]c2[c]1)[C][C]([C]=O)[N]4;247.0956:[c]1[c][c]c2[c]c3[c][c]c4c(c3[c]c2[c]1)[C][C]([C]=O)[N]4;274.0861:[c]1[c][c]c2[c]c3[c][c]c4c(c3[c]c2[c]1)[C][C](C(=O)O[C])[N]4 305.10519334 CNP0422609 C19H15NO3 117.0694:[C9H7+H]+H+;151.0368:[C7H5NO3]+;154.0658:[C12H8+H]+H+;191.0883:[C15H8+2H]+H+;216.0797:[C16H10N]+;217.0892:[C16H10N]+H+;218.0739:[C16H9O]+H+;218.0955:[C16H10N+H]+H+;219.1006:[C16H10N+2H]+H+;227.0873:[C14H11NO2+H]+H+;229.0757:[C13H11NO3]+;245.0833:[C17H10NO]+H+;246.0919:[C17H10NO+H]+H+;247.0956:[C17H10NO+2H]+H+;274.0861:[C18H12NO2]+ UHFFFAOYSA QADWJJDYZKEKTF 428.6605563625597 117.0694_90.5;151.0368_68.7;154.0658_156.1;191.0883_110.8;216.0797_65.6;217.0892_999.0;218.0739_93.7;218.0955_146.7;219.1006_128.0;227.0873_106.1;229.0757_74.9;245.0833_64.0;246.0919_796.1;247.0956_123.3;274.0861_234.1 15 16 523 523_CNP0422609 0.847469393570837 0.6505042294023854 InChI=1S/C19H15NO3/c1-12(20-17-9-5-4-8-15(17)13(2)21)16-11-14-7-3-6-10-18(14)23-19(16)22/h3-11H,1-2H3 1672.0;1903.0;1256.0;1156.0;1072.0;1056.0;1056.0;2032.0;708.0;1156.0;1056.0;1056.0;1068.0 2 136.0753:[c]([c])c([c]C([C])=O)N=[C][C];154.0658:[c]1[c][c]c([C][C])c([c]1)N=C([C])[c];216.0797:[c]1[c][c][c]c([c]1)N=C([C])[c][c]c2[c][c][c][c][c]2;217.0892:[c]1[c][c][c]c([c]1)N=C([C])[c][c]c2[c][c][c][c][c]2;218.0739:[c]1[c][c]c(C([C])=O)c([c]1)N=C([C])[c]c(=O)o;218.0955:[c]1[c][c][c]c([c]1)N=C([C])[c][c]c2[c][c][c][c][c]2;219.1006:[c]1[c][c][c]c([c]1)N=C([C])[c][c]c2[c][c][c][c][c]2;227.0873:[c]1[c][c]c(C([C])=O)c([c]1)N=C([C])[c][c][c][c]o;229.0757:[c]1[c][c]c(C([C])=O)c([c]1)N=C([C])c([c])c(=O)o;245.0833:[c]1[c][c]c(C([C])=O)c([c]1)N=[C][c][c]c2[c][c][c][c][c]2;246.0919:[c]1[c][c]c(C([C])=O)c([c]1)N=[C][c][c]c2[c][c][c][c][c]2;247.0956:[c]1[c][c]c(C([C])=O)c([c]1)N=[C][c][c]c2[c][c][c][c][c]2;274.0861:[c]1[c][c]c(C([C])=O)c([c]1)N=[C]c([c]c2[c][c][c][c][c]2)c=O 305.10519334 CNP0043205 C19H15NO3 136.0753:[C8H8NO+H]+H+;154.0658:[C11H10N-2H]+;216.0797:[C16H12N-2H]+;217.0892:[C16H12N-H]+;218.0739:[C12H10NO3+H]+H+;218.0955:[C16H12N]+;219.1006:[C16H12N]+H+;227.0873:[C14H11NO2+H]+H+;229.0757:[C13H11NO3]+;245.0833:[C17H12NO-H]+;246.0919:[C17H12NO]+;247.0956:[C17H12NO]+H+;274.0861:[C18H12NO2]+ UHFFFAOYSA JKYDDZCCPXCBML 419.4242027461712 136.0753_70.2;154.0658_156.1;216.0797_65.6;217.0892_999.0;218.0739_93.7;218.0955_146.7;219.1006_128.0;227.0873_106.1;229.0757_74.9;245.0833_64.0;246.0919_796.1;247.0956_123.3;274.0861_234.1 13 16 523 523_CNP0043205 0.8345874392415356 0.6369185396853051 InChI=1S/C19H15NO3/c1-11(21)20-7-6-13-9-16-19(23-10-22-16)18-14-5-3-2-4-12(14)8-15(20)17(13)18/h2-5,8-9H,6-7,10H2,1H3 2184.0;1573.0;1025.0;1025.0;1324.0;1125.0;1225.0;1224.0;1068.0;1025.0;1025.0;820.0 2 136.0753:[C]([C])N(C([C])=O)[c][c][c][c];191.0883:[c]1[c][c]c2[c][c]c3c([C])[c][c][c]c3c2[c]1;216.0797:[c]1[c][c]c2[c]c3c4c([C][C][N]3)[c][c][c]c4c2[c]1;217.0892:[c]1[c][c]c2[c]c3c4c([C][C][N]3)[c][c][c]c4c2[c]1;218.0739:[C]1[C]c2[c]c3c([c]c2[c]N1C([C])=O)O[C]O3;218.0955:[c]1[c][c]c2[c]c3c4c([C][C][N]3)[c][c][c]c4c2[c]1;219.1006:[c]1[c][c]c2[c]c3c4c([C][C][N]3)[c][c][c]c4c2[c]1;229.0757:[C]1[C]c2[c]c3c([c]c2c([c])N1C([C])=O)O[C]O3;245.0833:[c]1[c][c]c2[c]c3c4c([C][C]N3[C]=O)[c][c][c]c4c2[c]1;246.0919:[c]1[c][c]c2[c]c3c4c([C][C][N]3)[c][c]c(c4c2[c]1)O[C];247.0956:[c]1[c][c]c2[c]c3c4c([C][C][N]3)[c][c]c(c4c2[c]1)O[C];274.0861:[c]1[c][c]c2[c]c3c4c([C][C]N3C([C])=O)[c]c([c]c4c2[c]1)[O] 305.10519334 CNP0291345 C19H15NO3 136.0753:[C8H9NO]+H+;191.0883:[C15H8+2H]+H+;216.0797:[C16H10N]+;217.0892:[C16H10N]+H+;218.0739:[C12H10NO3+H]+H+;218.0955:[C16H10N+H]+H+;219.1006:[C16H10N+2H]+H+;229.0757:[C13H11NO3]+;245.0833:[C17H10NO]+H+;246.0919:[C17H12NO]+;247.0956:[C17H12NO]+H+;274.0861:[C18H13NO2-H]+ UHFFFAOYSA FNUSCCFSHRMQQM 410.6645870191864 136.0753_70.2;191.0883_110.8;216.0797_65.6;217.0892_999.0;218.0739_93.7;218.0955_146.7;219.1006_128.0;229.0757_74.9;245.0833_64.0;246.0919_796.1;247.0956_123.3;274.0861_234.1 12 16 523 523_CNP0291345 0.8652431048989585 0.5905065060285395 InChI=1S/C19H15NO3/c1-2-4-13-12(3-1)14-8-21-9-20-6-5-11-7-15-19(23-10-22-15)17(13)16(11)18(14)20/h1-4,7H,5-6,8-10H2 2184.0;2296.0;1373.0;1473.0;2089.0;1573.0;1944.0;2296.0;1224.0;1373.0;1373.0;1473.0;765.0 2 136.0753:[C]([C])N1[C]O[C]c([c][c])[c]1;191.0883:[C]1[C]c([c][c]O[C])[c]c2[c][C]O[C]N12;216.0797:[c]1[c][c]c2c([c]1)c3c4c([C][C][N]c4[c]2)[c][c][c]3;217.0892:[c]1[c][c]c2c([c]1)c3c4c([C][C][N]c4[c]2)[c][c][c]3;218.0739:[C]1[C]c2[c]c3c([c]c2c([c][C][O])[N]1)O[C]O3;218.0955:[c]1[c][c]c2c([c]1)c3c4c([C][C][N]c4[c]2)[c][c][c]3;219.1006:[c]1[c][c]c2c([c]1)[c]c3c([C][C]N([C])c3c2[C])[c];227.0873:[c]([c])[c]c1c2c([C][C]N([C])[c]2)[c]c3c1O[C]O3;229.0757:[C]1[C]c2[c]c3c([c]c2c4[c][C]O[C]N14)O[C]O3;245.0833:[c]1[c][c]c2c([c]1)c3c(c([C])[c][c][c]3)c4c2[C]O[C][N]4;246.0919:[c]1[c][c]c2c([c]1)c3c(c([C])[c][c][c]3)c4c2[C]O[C][N]4;247.0956:[c]1[c][c]c2c([c]1)c3c(c([C])[c][c][c]3)c4c2[C]O[C][N]4;274.0861:[c]1[c][c]c2c([c]1)c3c4c([C][C][N]c4c2[C])[c]c5c3O[C]O5 305.10519334 CNP0290825 C19H15NO3 136.0753:[C8H9NO]+H+;191.0883:[C11H11NO2+H]+H+;216.0797:[C16H9N]+H+;217.0892:[C16H9N+H]+H+;218.0739:[C12H9NO3+2H]+H+;218.0955:[C16H9N+2H]+H+;219.1006:[C16H13N]+;227.0873:[C14H11NO2+H]+H+;229.0757:[C13H11NO3]+;245.0833:[C17H11NO]+;246.0919:[C17H11NO]+H+;247.0956:[C17H11NO+H]+H+;274.0861:[C18H13NO2-H]+ UHFFFAOYSA JZAGSFNUXMIAPB 380.7396006248612 136.0753_70.2;191.0883_110.8;216.0797_65.6;217.0892_999.0;218.0739_93.7;218.0955_146.7;219.1006_128.0;227.0873_106.1;229.0757_74.9;245.0833_64.0;246.0919_796.1;247.0956_123.3;274.0861_234.1 13 16 523 523_CNP0290825 0.8361759184750929 0.583086703322591 InChI=1S/C16H19NO3S/c1-3-4-5-11-6-13(16(20)8-14(11)18)15(19)7-12-9-21-10(2)17-12/h6,8-9,18,20H,3-5,7H2,1-2H3 2570.0;696.0;1634.0;1534.0;1533.0;1325.0;1225.0;1646.0;1594.0;1584.0;1584.0;1684.0;808.0 2 136.0753:[c]([C])nc([C]C([c][c])=O)[c];151.0368:c1([C])[c]c([C]=O)c([c]c1[O])[O];216.0797:[C]([C])[C]c1[c]c(C([C][c][c])=O)c([c]c1[O])[O];217.0892:[C]([C])[C]c1[c]c(C([C][c][c])=O)c([c]c1[O])[O];218.0739:[c]([C])n[c][C]C(c1[c]c([C])c([c]c1[O])[O])=O;218.0955:[C]([C])[C][C]c1[c]c(C([C][c])=O)c([c]c1[O])[O];219.1006:[C]([C])[C][C]c1[c]c(C([C][c])=O)c([c]c1[O])[O];227.0873:[C]([C])[C][C]c1[c]c(C([C]c([c])[n])=O)c([c][c]1)[O];229.0757:[c]([C])nc([C]C(c1[c]c([C])c([c]c1[O])[O])=O)[c];245.0833:[C]([C])[C][C]c([c][c]C([C]c1[c]sc([C])n1)=O)[c];246.0919:[C]([C])[C][C]c([c][c]C([C]c1[c]sc([C])n1)=O)[c];247.0956:[C]([C])[C][C]c([c][c]C([C]c1[c]sc([C])n1)=O)[c];274.0861:[C]([C])[C]c1[c]c(C([C]c2[c]sc([C])n2)=O)c([c][c]1)[O] 305.108564468 CNP0372731 C16H19NO3S 136.0753:[C8H7NO+2H]+H+;151.0368:[C8H6O3]+H+;216.0797:[C13H13O3-H]+;217.0892:[C13H13O3]+;218.0739:[C12H11NO3]+H+;218.0955:[C13H15O3-H]+;219.1006:[C13H15O3]+;227.0873:[C14H14NO2-H]+;229.0757:[C13H12NO3-H]+;245.0833:[C14H15NOS]+;246.0919:[C14H15NOS]+H+;247.0956:[C14H15NOS+H]+H+;274.0861:[C15H14NO2S+H]+H+ UHFFFAOYSA ZUBFDQVPEIEKJL 375.9555505083303 136.0753_70.2;151.0368_68.7;216.0797_65.6;217.0892_999.0;218.0739_93.7;218.0955_146.7;219.1006_128.0;227.0873_106.1;229.0757_74.9;245.0833_64.0;246.0919_796.1;247.0956_123.3;274.0861_234.1 13 16 523 523_CNP0372731 0.8106855420371987 0.5170491143812795 InChI=1S/C19H15NO3/c21-11-5-10-20-17-13-7-2-3-8-14(13)18(22)16(17)12-6-1-4-9-15(12)19(20)23/h1-4,6-9,21H,5,10-11H2 2141.0;1596.0;1453.0;1977.0;1977.0;696.0;1091.0;1001.0;1001.0;348.0 2 136.0753:[c][c][c][c]-[c]n[C][C][C][O];191.0883:[c]1[c][c]c-2c([c]1)[C]c(c3[c][c][c][c][c]3)[c]2;218.0739:[c]1[c][c]c-2c([c]1)[C]c(c3[c][c][c][c]c3c=O)[c]2;219.1006:[c]1[c][c]c(c([c]1)c(n[C][C][C][O])=O)[c][C]=O;227.0873:[c]1[c][c]c-2c([c]1)C(c([c][c])c2n[C][C][C][O])=O;229.0757:[c]1[c][c]c-2c([c]1)C([c]c2n([C][C][C][O])c=O)=O;245.0833:[c]1[c][c]c-2c([c]1)[C]c3c4[c][c][c][c]c4c(n([C])c23)=O;246.0919:[c]1[c][c]c-2c([c]1)C(c(c3[c][c][c][c][c]3)c2n[C][C])=O;247.0956:[c]1[c][c]c-2c([c]1)C(c(c3[c][c][c][c][c]3)c2n[C][C])=O;274.0861:[c]1[c][c]c-2c([c]1)C(c3c4[c][c][c][c]c4c(n([C][C])c23)=O)=O 305.10519334 CNP0227627 C19H15NO3 136.0753:[C8H10NO]+;191.0883:[C15H8+2H]+H+;218.0739:[C16H8O+H]+H+;219.1006:[C12H11NO3+H]+H+;227.0873:[C14H11NO2+H]+H+;229.0757:[C13H11NO3]+;245.0833:[C17H10NO]+H+;246.0919:[C17H12NO]+;247.0956:[C17H12NO]+H+;274.0861:[C18H11NO2]+H+ UHFFFAOYSA AEVCRSQXDKOUMY 333.3766373497876 136.0753_70.2;191.0883_110.8;218.0739_93.7;219.1006_128.0;227.0873_106.1;229.0757_74.9;245.0833_64.0;246.0919_796.1;247.0956_123.3;274.0861_234.1 10 16 523 523_CNP0227627 0.8992052450424114 0.5080640436197666 InChI=1S/C19H15NO3/c1-20-11-12(14-5-3-4-6-16(14)20)9-18-19(21)15-8-7-13(22-2)10-17(15)23-18/h3-11H,1-2H3 2038.0;708.0;808.0;2549.0;2649.0;2020.0;1225.0;1056.0;1056.0;1156.0;360.0 2 117.0694:[c]1[c][c]c(c([C])[c])[c][c]1;151.0368:[c]1[c]c([c]c(c1[C]=O)[O])O[C];154.0658:[c]1[c][c]c2c([C]=[C])[c]n([C])c2[c]1;218.0739:[c]([C]=C1C(c([c])c([c][c]O[C])O1)=O)[c]n[C];219.1006:[c]([C]=C1C(c([c])c([c][c]O[C])O1)=O)[c]n[C];227.0873:[c]1[c]c([c]c([c]1)O[C]=[C]c2[c]n([C])[c][c]2)O[C];229.0757:[c]1[c]c([c]c2c1C(C(=[C][c][c]n[C])O2)=O)O[C];245.0833:[c]1[c][c]c2c([C]=[C]Oc3[c][c][c][c][c]3)[c]n([C])c2[c]1;246.0919:[c]1[c][c]c2c([C]=[C]Oc3[c][c][c][c][c]3)[c]n([C])c2[c]1;247.0956:[c]1[c][c]c2c([C]=[C]Oc3[c][c][c][c][c]3)[c]n([C])c2[c]1;274.0861:[c]1[c][c]c2c([C]=C3C(c4[c][c][c][c]c4O3)=O)[c]n([C])c2[c]1 305.10519334 CNP0393837 C19H15NO3 117.0694:[C9H6+2H]+H+;151.0368:[C8H6O3]+H+;154.0658:[C11H9N-H]+;218.0739:[C12H10NO3+H]+H+;219.1006:[C12H10NO3+2H]+H+;227.0873:[C14H11NO2+H]+H+;229.0757:[C13H11NO3]+;245.0833:[C17H11NO]+;246.0919:[C17H11NO]+H+;247.0956:[C17H11NO+H]+H+;274.0861:[C18H11NO2]+H+ UHFFFAOYSA CINQREOLZXOVRU 327.5833527400508 117.0694_90.5;151.0368_68.7;154.0658_156.1;218.0739_93.7;219.1006_128.0;227.0873_106.1;229.0757_74.9;245.0833_64.0;246.0919_796.1;247.0956_123.3;274.0861_234.1 11 16 523 523_CNP0393837 0.8227380293171288 0.5065446243377213 InChI=1S/C19H15NO3/c1-13(11-14-7-3-2-4-8-14)19(22)20-16-12-18(21)23-17-10-6-5-9-15(16)17/h2-12H,1H3,(H,20,22) 348.0;1629.0;1156.0;1320.0;1508.0;2132.0;2032.0;348.0;1156.0;1056.0;1056.0;808.0 2 117.0694:[c]1[c][c][c]c([c]1)[C]=[C][C];136.0753:[c]([c])c([c])[C]=C([C])C(=[N])[O];151.0368:C([C])(=[C])C(=N[c][c]c(=O)o)[O];154.0658:[c]1[c][c][c]c([c]1)[C]=C([C])[C]=N[c];218.0739:[c]1[c][c]c([c]N=C(C([C])=[C])[O])c([c]1)oc=O;219.1006:[c]([c])c([c][c])[C]=C([C])C(=N[c][c]c(=O)o)[O];227.0873:[c]1[c][c]c(c([c])N=C(C([C])=[C][c][c])[O])c([c]1)o;229.0757:[c]1[c][c]c2c([c]c(=O)oc2[c]1)N=C(C([C])=[C])[O];245.0833:[c]1[c][c][c]c([c]1)[C]=[C]C(=Nc([c])c2[c][c][c][c][c]2)[O];246.0919:[c]1[c][c][c]c([c]1)[C]=[C]C(=Nc([c])c2[c][c][c][c][c]2)[O];247.0956:[c]1[c][c][c]c([c]1)[C]=[C]C(=Nc([c])c2[c][c][c][c][c]2)[O];274.0861:[c]1[c][c][c]c([c]1)[C]=[C][C]=Nc2[c]c(=O)oc3[c][c][c][c]c23 305.10519334 CNP0204197 C19H15NO3 117.0694:[C9H9]+;136.0753:[C8H8NO+H]+H+;151.0368:[C7H6NO3-H]+;154.0658:[C11H8N]+;218.0739:[C12H9NO3+2H]+H+;219.1006:[C12H10NO3+2H]+H+;227.0873:[C14H11NO2+H]+H+;229.0757:[C13H10NO3]+H+;245.0833:[C17H12NO-H]+;246.0919:[C17H12NO]+;247.0956:[C17H12NO]+H+;274.0861:[C18H10NO2+H]+H+ UHFFFAOYSA RFMCTOVKIPJYIV 326.6036800612206 117.0694_90.5;136.0753_70.2;151.0368_68.7;154.0658_156.1;218.0739_93.7;219.1006_128.0;227.0873_106.1;229.0757_74.9;245.0833_64.0;246.0919_796.1;247.0956_123.3;274.0861_234.1 12 16 523 523_CNP0204197 0.758877195906541 0.4542403026581176 InChI=1S/C19H15NO3/c1-11(21)10-20-17-13-7-3-4-8-14(13)18(22)16(17)12-6-2-5-9-15(12)19(20)23/h2-9,11,21H,10H2,1H3 2141.0;1596.0;1453.0;1977.0;1977.0;696.0;1091.0;1191.0;1291.0;808.0 2 136.0753:[c][c][c][c]-[c]n[C][C]([C])[O];191.0883:[c]1[c][c]c-2c([c]1)[C]c(c3[c][c][c][c][c]3)[c]2;218.0739:[c]1[c][c]c-2c([c]1)[C]c(c3[c][c][c][c]c3c=O)[c]2;219.1006:[c]1[c][c]c(c([c]1)c(n[C][C]([C])[O])=O)[c][C]=O;227.0873:[c]1[c][c]c-2c([c]1)C(c([c][c])c2n[C][C]([C])[O])=O;229.0757:[c]1[c][c]c-2c([c]1)C([c]c2n([C][C]([C])[O])c=O)=O;245.0833:[c]1[c][c]c-2c([c]1)[C]c3c4[c][c][c][c]c4c(n([C])c23)=O;246.0919:[c]1[c][c]c-2c([c]1)[C]c3c4[c][c][c][c]c4c(n([C])c23)=O;247.0956:[c]1[c][c]c-2c([c]1)[C]c3c4[c][c][c][c]c4c(n([C])c23)=O;274.0861:[c]1[c][c]c-2c([c]1)C(c3c4[c][c][c][c]c4c(n([C][C])c23)=O)=O 305.10519334 CNP0364154 C19H15NO3 136.0753:[C8H10NO]+;191.0883:[C15H8+2H]+H+;218.0739:[C16H8O+H]+H+;219.1006:[C12H11NO3+H]+H+;227.0873:[C14H11NO2+H]+H+;229.0757:[C13H11NO3]+;245.0833:[C17H10NO]+H+;246.0919:[C17H10NO+H]+H+;247.0956:[C17H10NO+2H]+H+;274.0861:[C18H10NO2+H]+H+ UHFFFAOYSA IDNWAODDIGXQGB 292.8795358834016 136.0753_70.2;191.0883_110.8;218.0739_93.7;219.1006_128.0;227.0873_106.1;229.0757_74.9;245.0833_64.0;246.0919_796.1;247.0956_123.3;274.0861_234.1 10 16 523 523_CNP0364154 0.8665850335786355 0.4511997996345975 InChI=1S/C19H15NO3/c1-9-5-4-6-13-12(9)7-8-14-16(13)19-17(20-11(3)23-19)15(10(2)21)18(14)22/h4-8,22H,1-3H3 1224.0;1572.0;1784.0;2680.0;2448.0;1816.0;708.0;808.0;908.0;808.0 2 117.0694:[c]1[c][c][c]c([c][c])c1[C];151.0368:c1([C])nc(c([C]=O)[c][O])[c]o1;154.0658:[c]1[c][c]c2c([c][c]c([c]2)[c])c1[C];218.0739:[c]1[c][c]c2c([c][c][c]c2[c][c][c]C([C])=O)c1[C];227.0873:[c]([c][c][c][c]c1c([c]C([C])=O)nc([C])o1)[c][C];229.0757:[c]1[c][c]c2c([c][c]c3c2[c][c]c(C([C])=O)[c]3)c1[C];245.0833:[c]1[c][c]c2c([c][c]c3c2c4c([c][c]3)nc([C])o4)c1[C];246.0919:[c]1[c][c]c2c([c][c]c3c2c4c([c][c]3)nc([C])o4)c1[C];247.0956:[c]1[c][c]c2c([c][c]c3c2c4c([c][c]3)nc([C])o4)c1[C];274.0861:[c]1[c][c]c2c([c][c]c3c2c4c(c(C([C])=O)[c]3)nc([C])o4)[c]1 305.10519334 CNP0332021 C19H15NO3 117.0694:[C9H8]+H+;151.0368:[C7H4NO3]+H+;154.0658:[C12H7+2H]+H+;218.0739:[C16H11O-H]+;227.0873:[C14H12NO2]+H+;229.0757:[C17H10O-H]+;245.0833:[C17H10NO]+H+;246.0919:[C17H10NO+H]+H+;247.0956:[C17H10NO+2H]+H+;274.0861:[C18H10NO2+H]+H+ UHFFFAOYSA JPLRNPVDRAKPHW 290.9191173358407 117.0694_90.5;151.0368_68.7;154.0658_156.1;218.0739_93.7;227.0873_106.1;229.0757_74.9;245.0833_64.0;246.0919_796.1;247.0956_123.3;274.0861_234.1 10 16 523 523_CNP0332021 0.7612064950607216 0.4425875127449184 InChI=1S/C19H15NO3/c1-10-7-11(2)17-13(9-16(21)22-15(17)8-10)19-18(20)12-5-3-4-6-14(12)23-19/h3-9H,20H2,1-2H3 1320.0;2032.0;2648.0;2415.0;2515.0;2032.0;1355.0;1013.0;1056.0;1056.0;1025.0 2 117.0694:c1([C])[c]c([C])c([c])[c][c]1;151.0368:[c]([c]c(=O)o)-c1c([c][c]o1)[N];216.0797:c1([C])[c]c([C])c2c([c]c(=O)oc2[c]1)-[c]o[c];218.0739:c1([C])[c]c([C])c([c]-c([c][N])o)c([c]1)oc=O;219.1006:c1([C])[c]c([C])c([c]-c([c][N])o)c([c]1)oc=O;227.0873:c1([C])[c]c([C])c(c([c])-c2c([c][c]o2)[N])c([c]1)o;229.0757:c1([C])[c]c([C])c2c([c]c(=O)oc2[c]1)-c([c][N])o;245.0833:[c]1[c][c]c2c([c]1)oc(-c([c])c3c([C])[c]c([C])[c][c]3)[c]2;246.0919:[c]1[c][c]c2c([c]1)oc(-c([c])c3c([C])[c][c][c][c]3)c2[N];247.0956:[c]1[c][c]c2c([c]1)oc(-c([c])c3c([C])[c][c][c][c]3)c2[N];274.0861:[c]1[c][c]c2c([c]1)oc(-c([c]c=O)c3c([C])[c]c([C])[c][c]3)[c]2 305.10519334 CNP0203482 C19H15NO3 117.0694:[C9H8]+H+;151.0368:[C7H3NO3+H]+H+;216.0797:[C13H9O3+2H]+H+;218.0739:[C12H10NO3+H]+H+;219.1006:[C12H10NO3+2H]+H+;227.0873:[C14H11NO2+H]+H+;229.0757:[C13H11NO3]+;245.0833:[C18H12O]+H+;246.0919:[C17H12NO]+;247.0956:[C17H12NO]+H+;274.0861:[C19H13O2]+H+ UHFFFAOYSA AVDSWXSSYYNWGH 285.3661917755512 117.0694_90.5;151.0368_68.7;216.0797_65.6;218.0739_93.7;219.1006_128.0;227.0873_106.1;229.0757_74.9;245.0833_64.0;246.0919_796.1;247.0956_123.3;274.0861_234.1 11 16 523 523_CNP0203482 0.7547193775697313 0.4413753326409387 InChI=1S/C19H15NO3/c1-2-11-7-8-16-13(9-11)14(10-17(21)22-16)19-18(20)12-5-3-4-6-15(12)23-19/h3-10H,2,20H2,1H3 1320.0;2679.0;2648.0;2415.0;2515.0;2032.0;1355.0;1013.0;1056.0;1056.0;1025.0 2 117.0694:[C]([C])c1[c][c][c]c([c]1)[c];151.0368:c1([c]c(=O)o[c][c]1)-c([c][N])o;216.0797:[C]([C])c1[c][c]c2c([c]1)c([c]c(=O)o2)-[c]o[c];218.0739:[C]([C])c1[c][c]c(c([c]1)[c]-c([c][N])o)oc=O;219.1006:[C]([C])c1[c][c]c(c([c]1)[c]-c([c][N])o)oc=O;227.0873:[C]([C])c1[c][c]c(c([c]1)c([c])-c2c([c][c]o2)[N])o;229.0757:[C]([C])c1[c][c]c2c([c]1)c([c]c(=O)o2)-c([c][N])o;245.0833:[C]([C])c1[c][c][c]c([c]1)c([c])-c2[c]c3[c][c][c][c]c3o2;246.0919:[c]1[c][c]c2c([c]1)oc(-c([c])c3[c]c([C])[c][c][c]3)c2[N];247.0956:[c]1[c][c]c2c([c]1)oc(-c([c])c3[c]c([C])[c][c][c]3)c2[N];274.0861:[C]([C])c1[c][c][c]c([c]1)c([c]c=O)-c2[c]c3[c][c][c][c]c3o2 305.10519334 CNP0387056 C19H15NO3 117.0694:[C9H8]+H+;151.0368:[C7H3NO3+H]+H+;216.0797:[C13H9O3+2H]+H+;218.0739:[C12H10NO3+H]+H+;219.1006:[C12H10NO3+2H]+H+;227.0873:[C14H11NO2+H]+H+;229.0757:[C13H11NO3]+;245.0833:[C18H12O]+H+;246.0919:[C17H12NO]+;247.0956:[C17H12NO]+H+;274.0861:[C19H13O2]+H+ UHFFFAOYSA YNLFLEBJGOCIKC 284.5846170359626 117.0694_90.5;151.0368_68.7;216.0797_65.6;218.0739_93.7;219.1006_128.0;227.0873_106.1;229.0757_74.9;245.0833_64.0;246.0919_796.1;247.0956_123.3;274.0861_234.1 11 16 523 523_CNP0387056 0.7518309129930967 0.4413753326409387 InChI=1S/C19H15NO3/c1-10-7-13-14(9-17(21)22-16(13)8-11(10)2)19-18(20)12-5-3-4-6-15(12)23-19/h3-9H,20H2,1-2H3 1320.0;2679.0;2648.0;2415.0;2515.0;2032.0;1355.0;1013.0;1056.0;1056.0;1025.0 2 117.0694:c1([C])[c]c([c])[c][c]c1[C];151.0368:c1([c]c(=O)o[c][c]1)-c([c][N])o;216.0797:c1([C])[c]c2c([c]c(=O)oc2[c]c1[C])-[c]o[c];218.0739:c1([C])[c]c([c]-c([c][N])o)c([c]c1[C])oc=O;219.1006:c1([C])[c]c([c]-c([c][N])o)c([c]c1[C])oc=O;227.0873:c1([C])[c]c(c([c])-c2c([c][c]o2)[N])c([c]c1[C])o;229.0757:c1([C])[c]c2c([c]c(=O)oc2[c]c1[C])-c([c][N])o;245.0833:[c]1[c][c]c2c([c]1)oc(-c([c])c3[c]c([C])c([C])[c][c]3)[c]2;246.0919:[c]1[c][c]c2c([c]1)oc(-c([c])c3[c][c]c([C])[c][c]3)c2[N];247.0956:[c]1[c][c]c2c([c]1)oc(-c([c])c3[c][c]c([C])[c][c]3)c2[N];274.0861:[c]1[c][c]c2c([c]1)oc(-c([c]c=O)c3[c]c([C])c([C])[c][c]3)[c]2 305.10519334 CNP0391568 C19H15NO3 117.0694:[C9H8]+H+;151.0368:[C7H3NO3+H]+H+;216.0797:[C13H9O3+2H]+H+;218.0739:[C12H10NO3+H]+H+;219.1006:[C12H10NO3+2H]+H+;227.0873:[C14H11NO2+H]+H+;229.0757:[C13H11NO3]+;245.0833:[C18H12O]+H+;246.0919:[C17H12NO]+;247.0956:[C17H12NO]+H+;274.0861:[C19H13O2]+H+ UHFFFAOYSA PMGPGCPTCUXOMX 284.5846170359626 117.0694_90.5;151.0368_68.7;216.0797_65.6;218.0739_93.7;219.1006_128.0;227.0873_106.1;229.0757_74.9;245.0833_64.0;246.0919_796.1;247.0956_123.3;274.0861_234.1 11 16 523 523_CNP0391568 0.7538193852519152 0.441226126675833 InChI=1S/C19H15NO3/c1-10-7-8-12-14(9-16(21)23-18(12)11(10)2)19-17(20)13-5-3-4-6-15(13)22-19/h3-9H,20H2,1-2H3 1320.0;2779.0;2648.0;2415.0;2515.0;2032.0;1355.0;1013.0;1056.0;1056.0;1025.0 2 117.0694:[c]1[c]c([C])c([C])[c]c1[c];151.0368:[c]([C])c1[c]c([c]c(=O)o1)-[c]o;216.0797:[c]1[c]c([C])c([C])c2c1c([c]c(=O)o2)-[c]o[c];218.0739:[c]1[c]c([C])c([C])c(c1[c]-c([c][N])o)oc=O;219.1006:[c]1[c]c([C])c([C])c(c1[c]-c([c][N])o)oc=O;227.0873:[c]1[c]c([C])c([C])c(c1c([c])-c2c([c][c]o2)[N])o;229.0757:[c]1[c]c([C])c([C])c2c1c([c]c(=O)o2)-c([c][N])o;245.0833:[c]1[c][c]c2c([c]1)oc(-c([c])c3[c][c]c([C])c([C])[c]3)[c]2;246.0919:[c]1[c][c]c2c([c]1)oc(-c([c])c3[c][c][c]c([C])[c]3)c2[N];247.0956:[c]1[c][c]c2c([c]1)oc(-c([c])c3[c][c][c]c([C])[c]3)c2[N];274.0861:[c]1[c][c]c2c([c]1)oc(-c([c]c=O)c3[c][c]c([C])c([C])[c]3)[c]2 305.10519334 CNP0248332 C19H15NO3 117.0694:[C9H8]+H+;151.0368:[C8H4O3+2H]+H+;216.0797:[C13H9O3+2H]+H+;218.0739:[C12H10NO3+H]+H+;219.1006:[C12H10NO3+2H]+H+;227.0873:[C14H11NO2+H]+H+;229.0757:[C13H11NO3]+;245.0833:[C18H12O]+H+;246.0919:[C17H12NO]+;247.0956:[C17H12NO]+H+;274.0861:[C19H13O2]+H+ UHFFFAOYSA ZADGGWGKTTXYAC 284.48841382907966 117.0694_90.5;151.0368_68.7;216.0797_65.6;218.0739_93.7;219.1006_128.0;227.0873_106.1;229.0757_74.9;245.0833_64.0;246.0919_796.1;247.0956_123.3;274.0861_234.1 11 16 523 523_CNP0248332 0.7534594540804197 0.441226126675833 InChI=1S/C19H15NO3/c1-10-7-11(2)18-13(8-10)14(9-16(21)23-18)19-17(20)12-5-3-4-6-15(12)22-19/h3-9H,20H2,1-2H3 1320.0;2779.0;2648.0;2415.0;2515.0;2032.0;1355.0;1013.0;1056.0;1056.0;1025.0 2 117.0694:c1([C])[c]c([C])[c]c([c]1)[c];151.0368:[c]([C])c1[c]c([c]c(=O)o1)-[c]o;216.0797:c1([C])[c]c([C])c2c([c]1)c([c]c(=O)o2)-[c]o[c];218.0739:c1([C])[c]c([C])c(c([c]1)[c]-c([c][N])o)oc=O;219.1006:c1([C])[c]c([C])c(c([c]1)[c]-c([c][N])o)oc=O;227.0873:c1([C])[c]c([C])c(c([c]1)c([c])-c2c([c][c]o2)[N])o;229.0757:c1([C])[c]c([C])c2c([c]1)c([c]c(=O)o2)-c([c][N])o;245.0833:[c]1[c][c]c2c([c]1)oc(-c([c])c3[c]c([C])[c]c([C])[c]3)[c]2;246.0919:[c]1[c][c]c2c([c]1)oc(-c([c])c3[c][c][c]c([C])[c]3)c2[N];247.0956:[c]1[c][c]c2c([c]1)oc(-c([c])c3[c][c][c]c([C])[c]3)c2[N];274.0861:[c]1[c][c]c2c([c]1)oc(-c([c]c=O)c3[c]c([C])[c]c([C])[c]3)[c]2 305.10519334 CNP0404777 C19H15NO3 117.0694:[C9H8]+H+;151.0368:[C8H4O3+2H]+H+;216.0797:[C13H9O3+2H]+H+;218.0739:[C12H10NO3+H]+H+;219.1006:[C12H10NO3+2H]+H+;227.0873:[C14H11NO2+H]+H+;229.0757:[C13H11NO3]+;245.0833:[C18H12O]+H+;246.0919:[C17H12NO]+;247.0956:[C17H12NO]+H+;274.0861:[C19H13O2]+H+ UHFFFAOYSA AQDGKMPKHRHSCK 284.48841382907966 117.0694_90.5;151.0368_68.7;216.0797_65.6;218.0739_93.7;219.1006_128.0;227.0873_106.1;229.0757_74.9;245.0833_64.0;246.0919_796.1;247.0956_123.3;274.0861_234.1 11 16 523 523_CNP0404777 0.7529621276149219 0.4103469836211035 InChI=1S/C19H15NO3/c1-11-7-13(21)9-16-18(11)19(22)17(23-16)8-12-10-20(2)15-6-4-3-5-14(12)15/h3-10,21H,1-2H3 2038.0;708.0;808.0;2549.0;2649.0;2020.0;1225.0;2144.0;2044.0;1944.0;765.0 2 117.0694:[c]1[c][c]c(c([C])[c])[c][c]1;151.0368:c1([C])[c]c([c]c(c1[C]=O)[O])[O];154.0658:[c]1[c][c]c2c([C]=[C])[c]n([C])c2[c]1;218.0739:[c]([C])c1c([c][c][O])OC(=[C][c][c]n[C])C1=O;219.1006:[c]([C])c1c([c][c][O])OC(=[C][c][c]n[C])C1=O;227.0873:c1([C])[c]c([c]c([c]1)O[C]=[C]c2[c]n([C])[c][c]2)[O];229.0757:c1([C])[c]c([c]c2c1C(C(=[C][c][c]n[C])O2)=O)[O];245.0833:[c]1[c][c]c2c([C]=[C]C(c([c][C])[c][c])=O)[c]n([C])c2[c]1;246.0919:[c]1[c][c]c2c([C]=[C]C(c([c][C])[c][c])=O)[c]n([C])c2[c]1;247.0956:[c]1[c][c]c2c([C]=[C]C(c([c][C])[c][c])=O)[c]n([C])c2[c]1;274.0861:[c]1[c][c]c2c([C]=C3C(c4c([C])[c][c][c]c4O3)=O)[c]nc2[c]1 305.10519334 CNP0035119 C19H15NO3 117.0694:[C9H6+2H]+H+;151.0368:[C8H6O3]+H+;154.0658:[C11H9N-H]+;218.0739:[C12H10NO3+H]+H+;219.1006:[C12H10NO3+2H]+H+;227.0873:[C14H11NO2+H]+H+;229.0757:[C13H11NO3]+;245.0833:[C17H13NO-2H]+;246.0919:[C17H13NO-H]+;247.0956:[C17H13NO]+;274.0861:[C18H10NO2+H]+H+ UHFFFAOYSA AIZLSLBBDPLAJG 264.5785356579364 117.0694_90.5;151.0368_68.7;154.0658_156.1;218.0739_93.7;219.1006_128.0;227.0873_106.1;229.0757_74.9;245.0833_64.0;246.0919_796.1;247.0956_123.3;274.0861_234.1 11 16 523 523_CNP0035119 0.7710904675926437 0.4072384353646794 InChI=1S/C19H15NO3/c1-2-20-11-12(14-5-3-4-6-16(14)20)9-18-19(22)15-8-7-13(21)10-17(15)23-18/h3-11,21H,2H2,1H3 2038.0;2132.0;1772.0;1056.0;2549.0;2649.0;2020.0;1225.0;2144.0;2044.0;1944.0;808.0 2 117.0694:[c]1[c][c]c(c([C])[c])[c][c]1;136.0753:[C]([C])n1[c]c([C]=[C][O])[c][c]1;151.0368:[c]([c][c][O])c1[c]OC(=[C])C1=O;154.0658:[c]1[c][c]c2c([C]=[C])[c]n([C])c2[c]1;218.0739:[C]([C])n[c][c][C]=C1C(c([c])c([c][c][O])O1)=O;219.1006:[C]([C])n[c][c][C]=C1C(c([c])c([c][c][O])O1)=O;227.0873:[C]([C])n1[c]c([C]=[C]Oc2[c]c([c][c][c]2)[O])[c][c]1;229.0757:[C]([C])n[c][c][C]=C1C(c2[c][c]c([c]c2O1)[O])=O;245.0833:[C]([C])n1[c]c([C]=[C]C(c([c])[c][c])=O)c2[c][c][c][c]c21;246.0919:[C]([C])n1[c]c([C]=[C]C(c([c])[c][c])=O)c2[c][c][c][c]c21;247.0956:[C]([C])n1[c]c([C]=[C]C(c([c])[c][c])=O)c2[c][c][c][c]c21;274.0861:[c]1[c][c]c2c([C]=C3C(c4[c][c][c][c]c4O3)=O)[c]n([C])c2[c]1 305.10519334 CNP0127275 C19H15NO3 117.0694:[C9H6+2H]+H+;136.0753:[C8H7NO+2H]+H+;151.0368:[C8H4O3+2H]+H+;154.0658:[C11H8N]+;218.0739:[C12H10NO3+H]+H+;219.1006:[C12H10NO3+2H]+H+;227.0873:[C14H11NO2+H]+H+;229.0757:[C13H11NO3]+;245.0833:[C17H13NO-2H]+;246.0919:[C17H13NO-H]+;247.0956:[C17H13NO]+;274.0861:[C18H10NO2+H]+H+ UHFFFAOYSA ZHDFKWWRBGSMAA 262.5742437329685 117.0694_90.5;136.0753_70.2;151.0368_68.7;154.0658_156.1;218.0739_93.7;219.1006_128.0;227.0873_106.1;229.0757_74.9;245.0833_64.0;246.0919_796.1;247.0956_123.3;274.0861_234.1 12 16 523 523_CNP0127275 0.7667967720904829 0.3800454296249848 InChI=1S/C19H15NO3/c1-23-17-9-10-18-14(12-17)2-5-15(20-18)6-11-19(22)13-3-7-16(21)8-4-13/h2-12,21H,1H3 808.0;808.0;2648.0;1584.0;1684.0;1784.0;360.0 2 151.0368:[c]1[c]c2[c][c][c][c]c2nc1[C]=[C];154.0658:[c]1[c]c2[c][c][c][c]c2nc1[C]=[C];227.0873:[c]1[c]c([c][c]c1n[c][C]=[C]C(c([c])[c])=O)O[C];245.0833:[c]1[c]c2[c][c][c][c]c2nc1[C]=[C]C(c([c][c])[c][c])=O;246.0919:[c]1[c]c2[c][c][c][c]c2nc1[C]=[C]C(c([c][c])[c][c])=O;247.0956:[c]1[c]c2[c][c][c][c]c2nc1[C]=[C]C(c([c][c])[c][c])=O;274.0861:[c]1[c]c2[c][c][c][c]c2nc1[C]=[C]C(c3[c][c]c([c][c]3)[O])=O 305.10519334 CNP0173008 C19H15NO3 151.0368:[C11H6N-H]+;154.0658:[C11H6N+H]+H+;227.0873:[C14H10NO2+2H]+H+;245.0833:[C17H10NO]+H+;246.0919:[C17H10NO+H]+H+;247.0956:[C17H10NO+2H]+H+;274.0861:[C18H11NO2]+H+ UHFFFAOYSA PHTRARAQHYPZQB 245.0410683328308 151.0368_68.7;154.0658_156.1;227.0873_106.1;245.0833_64.0;246.0919_796.1;247.0956_123.3;274.0861_234.1 7 16 523 523_CNP0173008 0.7763322406334024 0.3800454296249848 InChI=1S/C19H15NO3/c1-23-17-8-9-18-13(12-17)5-6-15(20-18)7-10-19(22)14-3-2-4-16(21)11-14/h2-12,21H,1H3 808.0;808.0;2648.0;1584.0;1684.0;1784.0;360.0 2 151.0368:[c]1[c]c2[c][c][c][c]c2nc1[C]=[C];154.0658:[c]1[c]c2[c][c][c][c]c2nc1[C]=[C];227.0873:[c]1[c]c([c][c]O[C])[c]nc1[C]=[C]C(c([c])[c])=O;245.0833:[c]([c][c])c([c])C([C]=[C]c1[c][c]c2[c][c][c][c]c2n1)=O;246.0919:[c]([c][c])c([c])C([C]=[C]c1[c][c]c2[c][c][c][c]c2n1)=O;247.0956:[c]([c][c])c([c])C([C]=[C]c1[c][c]c2[c][c][c][c]c2n1)=O;274.0861:[c]1[c][c]c([c]c1C([C]=[C]c2[c][c]c3[c][c][c][c]c3n2)=O)[O] 305.10519334 CNP0309683 C19H15NO3 151.0368:[C11H6N-H]+;154.0658:[C11H6N+H]+H+;227.0873:[C14H10NO2+2H]+H+;245.0833:[C17H10NO]+H+;246.0919:[C17H10NO+H]+H+;247.0956:[C17H10NO+2H]+H+;274.0861:[C18H11NO2]+H+ UHFFFAOYSA MLQOZCDXMDWHLW 245.0410683328308 151.0368_68.7;154.0658_156.1;227.0873_106.1;245.0833_64.0;246.0919_796.1;247.0956_123.3;274.0861_234.1 7 16 523 523_CNP0309683 0.7738482111259539 0.3640910232963586 InChI=1S/C19H15NO3/c1-11-7-15(21)18-16(8-11)23-17(19(18)22)9-12-10-20(2)14-6-4-3-5-13(12)14/h3-10,21H,1-2H3 2038.0;708.0;808.0;2020.0;1225.0;2144.0;2044.0;1944.0;765.0 2 117.0694:[c]1[c][c]c(c([C])[c])[c][c]1;151.0368:c1([C])[c]c(c(c([c]1)[O])[C]=O)[O];154.0658:[c]1[c][c]c2c([C]=[C])[c]n([C])c2[c]1;227.0873:c1([C])[c]c([c]c([c]1)O[C]=[C]c2[c]n([C])[c][c]2)[O];229.0757:c1([C])[c]c(c2c([c]1)OC(=[C][c][c]n[C])C2=O)[O];245.0833:[c]1[c][c]c2c([C]=[C]C([c][c][c][c][C])=O)[c]n([C])c2[c]1;246.0919:[c]1[c][c]c2c([C]=[C]C([c][c][c][c][C])=O)[c]n([C])c2[c]1;247.0956:[c]1[c][c]c2c([C]=[C]C([c][c][c][c][C])=O)[c]n([C])c2[c]1;274.0861:[c]1[c][c]c2c([C]=C3C(c4[c][c]c([C])[c]c4O3)=O)[c]nc2[c]1 305.10519334 CNP0058007 C19H15NO3 117.0694:[C9H6+2H]+H+;151.0368:[C8H6O3]+H+;154.0658:[C11H9N-H]+;227.0873:[C14H11NO2+H]+H+;229.0757:[C13H11NO3]+;245.0833:[C17H13NO-2H]+;246.0919:[C17H13NO-H]+;247.0956:[C17H13NO]+;274.0861:[C18H10NO2+H]+H+ UHFFFAOYSA AGXZKUFPDAADJW 234.7541803277826 117.0694_90.5;151.0368_68.7;154.0658_156.1;227.0873_106.1;229.0757_74.9;245.0833_64.0;246.0919_796.1;247.0956_123.3;274.0861_234.1 9 16 523 523_CNP0058007 0.7451829867517161 0.3640910232963586 InChI=1S/C19H15NO3/c1-11-16(21)8-7-14-18(22)17(23-19(11)14)9-12-10-20(2)15-6-4-3-5-13(12)15/h3-10,21H,1-2H3 2038.0;708.0;808.0;2020.0;1225.0;2144.0;2044.0;1944.0;765.0 2 117.0694:[c]1[c][c]c(c([C])[c])[c][c]1;151.0368:[c]1[c]c([C]=O)c(c([C])c1[O])[O];154.0658:[c]1[c][c]c2c([C]=[C])[c]n([C])c2[c]1;227.0873:[c]1[c][c]c(c([C])c1[O])O[C]=[C]c2[c]n([C])[c][c]2;229.0757:[c]1[c]c2C(C(=[C][c][c]n[C])Oc2c([C])c1[O])=O;245.0833:[c]1[c][c]c2c([C]=[C]C(c([c])[c][c][C])=O)[c]n([C])c2[c]1;246.0919:[c]1[c][c]c2c([C]=[C]C(c([c])[c][c][C])=O)[c]n([C])c2[c]1;247.0956:[c]1[c][c]c2c([C]=[C]C(c([c])[c][c][C])=O)[c]n([C])c2[c]1;274.0861:[c]1[c][c]c2c([C]=C3C(c4[c][c][c]c([C])c4O3)=O)[c]nc2[c]1 305.10519334 CNP0393917 C19H15NO3 117.0694:[C9H6+2H]+H+;151.0368:[C8H6O3]+H+;154.0658:[C11H9N-H]+;227.0873:[C14H11NO2+H]+H+;229.0757:[C13H11NO3]+;245.0833:[C17H13NO-2H]+;246.0919:[C17H13NO-H]+;247.0956:[C17H13NO]+;274.0861:[C18H10NO2+H]+H+ UHFFFAOYSA ZXVZYOGISQVJTH 234.7541803277826 117.0694_90.5;151.0368_68.7;154.0658_156.1;227.0873_106.1;229.0757_74.9;245.0833_64.0;246.0919_796.1;247.0956_123.3;274.0861_234.1 9 16 523 523_CNP0393917 0.7422430430610454 0.3548890108532522 InChI=1S/C14H16ClN5O/c1-10-4-2-3-5-11(10)16-13-17-12(15)18-14(19-13)20-6-8-21-9-7-20/h2-5H,6-9H2,1H3,(H,16,17,18,19) 2342.0;1562.0;1662.0;1562.0;1562.0;1562.0;1158.0;808.0 2 136.0753:[c]([c])c(c([C])[c])N=c([n])[n];191.0883:[C]1[C]N([C][C]O1)c2n[c]nc(=N[c])n2;216.0797:[c]([c])[c]N=c1n[c]nc(n1)N2[C][C]O[C][C]2;217.0892:[c]([c])[c]N=c1n[c]nc(n1)N2[C][C]O[C][C]2;218.0955:[c]([c])[c]N=c1n[c]nc(n1)N2[C][C]O[C][C]2;219.1006:[C]1[C]N([C][C]O1)c2n[c]nc(=N[c][c][C])n2;227.0873:[c]1[c][c][c]c([c]1)N=cnc([n])N2[C][C]O[C][C]2;274.0861:[c]1[c][c]c([C])c([c]1)N=c2nc(Cl)nc(n2)N([C])[C][C] 305.104337812 CNP0033653 C14H16ClN5O 136.0753:[C7H7N3+2H]+H+;191.0883:[C8H9N5O]+;216.0797:[C10H11N5O-H]+;217.0892:[C10H11N5O]+;218.0955:[C10H11N5O]+H+;219.1006:[C10H12N5O]+H+;227.0873:[C12H13N4O-2H]+;274.0861:[C13H14ClN5-H]+ UHFFFAOYSA UWHPSYIFZVGPCX 228.82101869998505 136.0753_70.2;191.0883_110.8;216.0797_65.6;217.0892_999.0;218.0955_146.7;219.1006_128.0;227.0873_106.1;274.0861_234.1 8 16 523 523_CNP0033653 0.680824967840089 0.2721047191976284 InChI=1S/C17H14F3NO/c18-17(19,20)15-8-6-13(7-9-15)12-21-11-10-16(22)14-4-2-1-3-5-14/h1-11,21H,12H2 1148.0;1672.0;2167.0;1772.0;1291.0;1191.0;2167.0;348.0;2167.0 2 117.0694:[c]1[c][c][c]c([c]1)[C][C]=[C];136.0753:[c]([c])c([c])C([C]=[C][N][C])=O;154.0658:[c]1[c][c][c]c([c]1)[C][C]=[C][N][C][c];218.0739:[c]([c][c][C][N][C]=[C][C]=O)c([c])C(F)(F)F;218.0955:[c]1[c][c][c]c([c]1)[C][C]=[C][N][C]c2[c][c][c][c][c]2;219.1006:[c]1[c][c][c]c([c]1)[C][C]=[C][N][C]c2[c][c][c][c][c]2;227.0873:[c]1[c]c([c][c]c1C(F)(F)F)[C][N][C]=[C][C][c];229.0757:[c]1[c]c([c][c]c1C(F)(F)F)[C][N][C]=[C][C]=O;274.0861:[c]([c])c([c][c])[C][C]=[C][N][C]c1[c][c]c([c][c]1)C(F)(F)F 305.102748728 CNP0051987 C17H14F3NO 117.0694:[C9H7+H]+H+;136.0753:[C8H8NO+H]+H+;154.0658:[C11H10N-2H]+;218.0739:[C10H8F3NO+2H]+H+;218.0955:[C16H14N-2H]+;219.1006:[C16H14N-H]+;227.0873:[C12H9F3N+2H]+H+;229.0757:[C11H9F3NO]+H+;274.0861:[C16H13F3N-2H]+ UHFFFAOYSA HEQDGXJTCVUNCU 175.44437031221793 117.0694_90.5;136.0753_70.2;154.0658_156.1;218.0739_93.7;218.0955_146.7;219.1006_128.0;227.0873_106.1;229.0757_74.9;274.0861_234.1 9 16 523 523_CNP0051987 0.6393751364890803 0.2665541593867339 InChI=1S/C19H15NO3/c1-10(2)19(23)20-16-11(3)8-9-14-15(16)18(22)13-7-5-4-6-12(13)17(14)21/h4-9H,1H2,2-3H3,(H,20,23) 1224.0;1156.0;2120.0;1508.0;2120.0;2020.0;696.0;808.0 2 136.0753:C(=[C])([C])C(=N[c]c([C])[c])[O];154.0658:[c]1[c]c([C])c([c][c]1)N=[C]C(=[C])[C];191.0883:C(=[C])([C])C(=Nc([c][C])[c]c([c])[C]=O)[O];218.0739:[c]1[c]c([C])c(c(c1[C]=O)[C]=O)N=C([C][C])[O];219.1006:C(=[C])([C])C(=Nc([c][C])c(c([c])[C]=O)[C]=O)[O];227.0873:[c]1[c]c([C])c(c([c]1)C([c][c])=O)N=C(C(=[C])[C])[O];229.0757:[c]1[c]c([C])c(c(c1[C]=O)[C]=O)N=C(C(=[C])[C])[O];274.0861:[c]1[c][c]c2c([c]1)C(c3c([c][c]c([C])c3N=[C][C]=[C])C2=O)=O 305.10519334 CNP0061384 C19H15NO3 136.0753:[C8H10NO]+;154.0658:[C11H9N-H]+;191.0883:[C11H10NO2+2H]+H+;218.0739:[C12H9NO3+2H]+H+;219.1006:[C12H10NO3+2H]+H+;227.0873:[C14H11NO2+H]+H+;229.0757:[C13H11NO3]+;274.0861:[C18H10NO2+H]+H+ UHFFFAOYSA UBYDNMKYCBKBCP 171.8655478876226 136.0753_70.2;154.0658_156.1;191.0883_110.8;218.0739_93.7;219.1006_128.0;227.0873_106.1;229.0757_74.9;274.0861_234.1 8 16 523 523_CNP0061384 0.6479596470044728 0.1837506851516346 InChI=1S/C19H15NO3/c21-18(17-11-14-3-1-2-4-16(14)23-17)12-7-9-15(10-8-12)20-19(22)13-5-6-13/h1-4,7-11,13H,5-6H2,(H,20,22) 1224.0;1455.0;2779.0;2679.0;1355.0;1539.0 2 136.0753:[C]1[C][C]1C([N]c([c])[c][c])=O;218.0739:[C]1[C][C]1C([N]c2[c][c]c([c][c]2)C([c]o)=O)=O;219.1006:[C]1[C][C]1C([N]c([c])[c][c][c]C(c([c])o)=O)=O;227.0873:[C]1[C][C]1C([N]c2[c][c]c([c][c]2)C([c][c][c])=O)=O;229.0757:[C]1[C][C]1C([N]c2[c][c]c([c][c]2)C(c([c])o)=O)=O;274.0861:[c]1[c][c]c2[c]c([C]c3[c][c]c([c][c]3)[N]C([C][C])=O)oc2[c]1 305.10519334 CNP0377730 C19H15NO3 136.0753:[C8H9NO]+H+;218.0739:[C12H10NO3+H]+H+;219.1006:[C12H10NO3+2H]+H+;227.0873:[C14H11NO2+H]+H+;229.0757:[C13H11NO3]+;274.0861:[C18H13NO2-H]+ UHFFFAOYSA BGNCMTLYMNFETG 118.47653118964402 136.0753_70.2;218.0739_93.7;219.1006_128.0;227.0873_106.1;229.0757_74.9;274.0861_234.1 6 16 523 523_CNP0377730 0.6073748959953273 1.0 InChI=1S/C12H22N2O2/c15-11-7-3-1-5-9-13-12(16)8-4-2-6-10-14-11/h1-10H2,(H,13,16)(H,14,15) 753.0;1061.0;1061.0;1378.0;610.0;1421.0;1321.0;1321.0;653.0;1213.0 2 86.0961:[C]([C][C][C][N])[C];107.0491:[C]([C][C][C][N])[C][C]=[N];114.0915:[C]([C][C][C])[C]C(=[N])[O];121.076:[C]([C][C][C][N])[C][C]=N[C];122.0835:[C]([C][C][C][N])[C][C]=N[C];123.0914:[C]([C][C][C][N])[C][C]=N[C];142.1216:[C]([C][C][C])[C]C(=N[C][C])[O];154.1594:[C][C][C][C]N=[C][C][C][C][C][C];182.1539:[C]([C][C][C]N=C([C][C][C][C][C])[O])[C];199.1811:[C]([C][C][C]N=C([C][C][C][C][C][N])[O])[C] 226.168127944 CNP0085830 C12H22N2O2 86.0961:[C5H10N+H]+H+;107.0491:[C6H8N2-H]+;114.0915:[C6H11NO]+H+;121.076:[C7H10N2-H]+;122.0835:[C7H10N2]+;123.0914:[C7H10N2]+H+;142.1216:[C8H15NO]+H+;154.1594:[C10H17N+2H]+H+;182.1539:[C11H21NO-H]+;199.1811:[C11H21N2O+H]+H+ UHFFFAOYSA HERSSAVMHCMYSQ 288.97098676925657 86.0961_999.0;107.0491_190.3;114.0915_253.7;121.076_125.3;122.0835_333.0;123.0914_153.8;142.1216_66.6;154.1594_507.4;182.1539_142.7;199.1811_396.4 10 19 542 542_CNP0085830 0.8405779052095611 0.7361144277200782 InChI=1S/C12H22N2O2/c1-8(2)13-5-10-11(6-13)16-7-12(15)14(10)9(3)4/h8-11H,5-7H2,1-4H3 1056.0;696.0;796.0;653.0;1001.0;1170.0;653.0 2 86.0961:[C]([C])([C])N([C])[C];87.0999:[C]([C])([C])N([C])[C];114.0915:[C]([C])([C])[N][C][C]O[C];123.0914:[C]([C])([C])[N][C]1[C][N][C][C]1;142.1216:[C]([C])([C])N1[C][C][C]([C]1)O[C];182.1539:[C]([C])N1[C][C]([C][C]1)N([C]([C])[C])[C]=O;199.1811:[C]([C])([C])N1[C][C]([C]([C]1)O[C])[N][C]([C])[C] 226.168127944 CNP0003770 C12H22N2O2 86.0961:[C5H11N]+H+;87.0999:[C5H11N+H]+H+;114.0915:[C6H12NO]+;123.0914:[C7H13N2-2H]+;142.1216:[C8H15NO]+H+;182.1539:[C10H17N2O]+H+;199.1811:[C11H22N2O]+H+ UHFFFAOYSA PXFBBACRARGBDY 212.7157125533576 86.0961_999.0;87.0999_76.1;114.0915_253.7;123.0914_153.8;142.1216_66.6;182.1539_142.7;199.1811_396.4 7 19 542 542_CNP0003770 0.6878930112339421 0.6454626895422649 InChI=1S/C12H22N2O2/c1-7(2)5-9-11(15)14-10(6-8(3)4)12(16)13-9/h7-10H,5-6H2,1-4H3,(H,13,16)(H,14,15) 753.0;1061.0;1061.0;1378.0;610.0;1101.0 2 86.0961:[C]([C])([C])[C][C][N];107.0491:[C]([C])([C])[C][C]([C]=[N])[N];114.0915:[C]([C])([C])[C][C]C(=[N])[O];142.1216:[C]([C])([C])[C][C]C(=N[C][C])[O];182.1539:[C]([C])([C])[C][C]N=C([C][C][C]([C])[C])[O];199.1811:[C]([C])([C])[C][C]N=C([C]([C][C]([C])[C])[N])[O] 226.168127944 CNP0165802 C12H22N2O2 86.0961:[C5H10N+H]+H+;107.0491:[C6H8N2-H]+;114.0915:[C6H11NO]+H+;142.1216:[C8H14NO+H]+H+;182.1539:[C11H21NO-H]+;199.1811:[C11H21N2O+H]+H+ UHFFFAOYSA XWYXUMDVQIOAPR 186.5199903197666 86.0961_999.0;107.0491_190.3;114.0915_253.7;142.1216_66.6;182.1539_142.7;199.1811_396.4 6 19 542 542_CNP0165802 1.0 0.6454626895422649 InChI=1S/C12H22N2O2/c1-5-8(4)10-12(16)13-9(6-7(2)3)11(15)14-10/h7-10H,5-6H2,1-4H3,(H,13,16)(H,14,15) 753.0;1061.0;1061.0;1378.0;610.0;1101.0 2 86.0961:[C]([C])([C])[C][C][N];107.0491:[C]([C])[C]([C])[C]([C]=[N])[N];114.0915:[C]([C])([C])[C][C]C(=[N])[O];142.1216:[C]([C])[C]([C])[C]C(=N[C][C])[O];182.1539:[C]([C])[C]([C])[C]C(=N[C][C][C]([C])[C])[O];199.1811:[C]([C])[C]([C])[C](C(=N[C][C][C]([C])[C])[O])[N] 226.168127944 CNP0166513 C12H22N2O2 86.0961:[C5H10N+H]+H+;107.0491:[C6H8N2-H]+;114.0915:[C6H11NO]+H+;142.1216:[C8H14NO+H]+H+;182.1539:[C11H21NO-H]+;199.1811:[C11H21N2O+H]+H+ UHFFFAOYSA CCMDAWLYCNFDFN 186.5199903197666 86.0961_999.0;107.0491_190.3;114.0915_253.7;142.1216_66.6;182.1539_142.7;199.1811_396.4 6 19 542 542_CNP0166513 1.0 0.6405267993637062 InChI=1S/C12H22N2O2/c1-5-7(3)9-11(15)14-10(8(4)6-2)12(16)13-9/h7-10H,5-6H2,1-4H3,(H,13,16)(H,14,15) 753.0;1061.0;1061.0;1378.0;610.0;1409.0 2 86.0961:[C]([C])[C]([C])[C][N];107.0491:[C]([C])[C]([C])[C]([C]=[N])[N];114.0915:[C]([C])[C]([C])[C]C(=[N])[O];142.1216:[C]([C])[C]([C])[C](C(=N[C])[O])[N];182.1539:[C]([C])[C]([C])[C]N=C([C][C]([C])[C][C])[O];199.1811:[C]([C])[C]([C])[C]N=C([C]([C]([C])[C][C])[N])[O] 226.168127944 CNP0278261 C12H22N2O2 86.0961:[C5H10N+H]+H+;107.0491:[C6H8N2-H]+;114.0915:[C6H11NO]+H+;142.1216:[C7H12N2O+H]+H+;182.1539:[C11H21NO-H]+;199.1811:[C11H21N2O+H]+H+ UHFFFAOYSA ZRLVJNQOEORYIS 185.09366126428375 86.0961_999.0;107.0491_190.3;114.0915_253.7;142.1216_66.6;182.1539_142.7;199.1811_396.4 6 19 542 542_CNP0278261 0.9986672698197642 1.0 InChI=1S/C11H14O4/c1-3-9-6-8(12)7-10(15-9)4-5-11(13)14-2/h4-5,7,9H,3,6H2,1-2H3 1056.0;448.0;972.0;1044.0;1168.0;908.0;808.0 2 79.0209:[C]=[C][C]=[C][C]=O;87.045:[C](=[C])C(=O)O[C];97.0638:[C]([C])[C][C]C([C])=O;109.0659:[C]([C])[C]OC([C]=[C])=[C];120.9802:[C](=[C]C(=[C][C]=O)[O])[C]=O;146.9963:[C](=[C]C1=[C]C([C][C]O1)=O)[C]=O;154.0742:[C](=[C][C]=[C]C([C])=O)C(=O)O[C] 210.089208928 CNP0301191 C11H14O4 79.0209:[C5H3O]+;87.045:[C4H5O2+H]+H+;97.0638:[C6H9O]+;109.0659:[C7H9O]+;120.9802:[C6H2O3-H]+;146.9963:[C8H5O3-2H]+;154.0742:[C8H8O3+H]+H+ UHFFFAOYSA NWBBHJUOIAHCAN 155.31406386203733 79.0209_370.5;87.045_245.6;97.0638_187.3;109.0659_174.8;120.9802_199.8;146.9963_179.0;154.0742_199.8 7 21 550 550_CNP0301191 1.0 0.9683041158758946 InChI=1S/C11H14O4/c1-3-4-8-11(15-8)9-5-7(13-2)6-10(12)14-9/h5-6,8,11H,3-4H2,1-2H3 1256.0;1520.0;972.0;808.0;1168.0;908.0;696.0 2 79.0209:[C]1([C])[C]([c][c])O1;87.045:[C]1([C])[C]([c]o)O1;97.0638:[C]([C])[C][C]1[C]([c])O1;109.0659:[C]([C])[C][C]1[C]([c][c])O1;120.9802:[c]1[c]c([C][O])oc([c]1)=O;146.9963:[c]1[c]c([C]2[C]([C])O2)oc([c]1)=O;154.0742:[C]([C])[C][C]1[C](c([c])oc=O)O1 210.089208928 CNP0352277 C11H14O4 79.0209:[C5H5O-2H]+;87.045:[C4H4O2+2H]+H+;97.0638:[C6H9O]+;109.0659:[C7H10O-H]+;120.9802:[C6H2O3-H]+;146.9963:[C8H5O3-2H]+;154.0742:[C8H10O3]+ UHFFFAOYSA FPVKJUGUZIMQFF 150.3912472910223 79.0209_370.5;87.045_245.6;97.0638_187.3;109.0659_174.8;120.9802_199.8;146.9963_179.0;154.0742_199.8 7 21 550 550_CNP0352277 0.9808387821142414 0.963980160946905 InChI=1S/C11H14O4/c1-3-7-4-10-8(6-14-7)9(13-2)5-11(12)15-10/h5,7H,3-4,6H2,1-2H3 1256.0;1651.0;1156.0;808.0;1068.0;908.0;696.0 2 79.0209:[C]1[C][c][c][C]O1;87.045:[c]([c][c]o)O[C];97.0638:[C]1([C])[C][c][c][C]O1;109.0659:[C]([C])[C]1[C][c][c][C]O1;120.9802:c1([C][O])[c][c]c(=O)o[c]1;146.9963:[C]1[C]c2c([C]O1)[c][c]c(=O)o2;154.0742:[C]([C])[C]1[C]c([c][C]O1)oc=O 210.089208928 CNP0178976 C11H14O4 79.0209:[C5H5O-2H]+;87.045:[C4H4O2+2H]+H+;97.0638:[C6H7O+H]+H+;109.0659:[C7H10O-H]+;120.9802:[C6HO3]+;146.9963:[C8H5O3-2H]+;154.0742:[C8H10O3]+ UHFFFAOYSA GBPMVIAHTDJTEZ 149.71967627904462 79.0209_370.5;87.045_245.6;97.0638_187.3;109.0659_174.8;120.9802_199.8;146.9963_179.0;154.0742_199.8 7 21 550 550_CNP0178976 0.9786384586012064 0.9584399378782116 InChI=1S/C11H14O4/c1-4-8(12)5-9-7(2)15-11(13)6-10(9)14-3/h5-6,8,12H,2,4H2,1,3H3 1244.0;1651.0;1156.0;808.0;1172.0;908.0;696.0 2 79.0209:c(=[C])c([c])O[C];87.045:[c]([c][c]o)O[C];97.0638:c(=[C])c=[C][C]([C])[O];109.0659:[C]([C])[C]([C]=cc=[C])[O];120.9802:c1(=[C])[c]c([c]c(=O)o1)[O];146.9963:c1(=[C])c(=[C][C][O])[c][c]c(=O)o1;154.0742:[C]([C])[C]([C]=cc(=[C])oc=O)[O] 210.089208928 CNP0357836 C11H14O4 79.0209:[C5H5O-2H]+;87.045:[C4H4O2+2H]+H+;97.0638:[C6H7O+H]+H+;109.0659:[C7H10O-H]+;120.9802:[C6H3O3-2H]+;146.9963:[C8H5O3-2H]+;154.0742:[C8H10O3]+ UHFFFAOYSA KAZFYABALURVIB 148.85920171954362 79.0209_370.5;87.045_245.6;97.0638_187.3;109.0659_174.8;120.9802_199.8;146.9963_179.0;154.0742_199.8 7 21 550 550_CNP0357836 0.973166041035334 0.9272400981085018 InChI=1S/C11H14O4/c1-4-8(12)5-9-7(2)15-11(13)6-10(9)14-3/h6H,4-5H2,1-3H3 1256.0;1651.0;1156.0;808.0;908.0;348.0 2 79.0209:[c]([C])[c][C][C]=O;87.045:[c]([c][c]o)O[C];97.0638:[c]([C])[c][C]C([C])=O;109.0659:[C]([C])C([C][c][c][C])=O;146.9963:c1([C])c([C][C]=O)[c][c]c(=O)o1;154.0742:c1([C])c([C])c([c]c(=O)o1)O[C] 210.089208928 CNP0220735 C11H14O4 79.0209:[C5H5O-2H]+;87.045:[C4H4O2+2H]+H+;97.0638:[C6H7O+H]+H+;109.0659:[C7H10O-H]+;146.9963:[C8H5O3-2H]+;154.0742:[C8H9O3]+H+ UHFFFAOYSA AHVILCCYCWMTDY 144.01342781306562 79.0209_370.5;87.045_245.6;97.0638_187.3;109.0659_174.8;146.9963_179.0;154.0742_199.8 6 21 550 550_CNP0220735 0.9575087149076295 0.9271406876096544 InChI=1S/C11H14O4/c1-4-5-7-6-8(12)10(14-2)11(15-3)9(7)13/h6H,4-5H2,1-3H3 1244.0;696.0;696.0;1420.0;1520.0;908.0;1044.0 2 79.0209:[C]([C])C(=[C])[C]=O;87.045:[C](=[C]O[C])O[C];97.0638:[C]([C])[C]C(=[C])[C]=O;109.0659:[C]([C])[C]C(=[C])C([C])=O;120.9802:C([C])([C]=C([C]=O)O[C])=O;146.9963:C1([C])=[C]C([C]=C(C1=O)O[C])=O;154.0742:C([C])(=[C])C(C(=[C]O[C])O[C])=O 210.089208928 CNP0102876 C11H14O4 79.0209:[C5H5O-2H]+;87.045:[C4H6O2]+H+;97.0638:[C6H8O]+H+;109.0659:[C7H7O+H]+H+;120.9802:[C6H3O3-2H]+;146.9963:[C8H5O3-2H]+;154.0742:[C8H9O3]+H+ UHFFFAOYSA SJUBXPQMWFESTQ 143.9979879644991 79.0209_370.5;87.045_245.6;97.0638_187.3;109.0659_174.8;120.9802_199.8;146.9963_179.0;154.0742_199.8 7 21 550 550_CNP0102876 0.9623370967038697 0.8814287288956306 InChI=1S/C11H14O4/c1-4-8(12)7-5-9(14-2)11(13)10(6-7)15-3/h5-6,13H,4H2,1-3H3 1672.0;1324.0;1324.0;1784.0;908.0;348.0 2 79.0209:c([c])([c])C([C])=O;87.045:c([c])([c][O])O[C];97.0638:[C]([C])C(c([c])[c])=O;109.0659:[C]([C])C(c([c])[c][c])=O;146.9963:c1([c][c]c(c([c]1)O[C])[O])[C]=O;154.0742:[c]1[c]c(c(c([c]1)O[C])[O])O[C] 210.089208928 CNP0288785 C11H14O4 79.0209:[C5H4O-H]+;87.045:[C4H5O2+H]+H+;97.0638:[C6H7O+H]+H+;109.0659:[C7H6O+2H]+H+;146.9963:[C8H5O3-2H]+;154.0742:[C8H9O3]+H+ UHFFFAOYSA CXCPJZXJNRBTGF 136.89827788953036 79.0209_370.5;87.045_245.6;97.0638_187.3;109.0659_174.8;146.9963_179.0;154.0742_199.8 6 21 550 550_CNP0288785 0.9338922712586484 0.8798359434303314 InChI=1S/C11H14O4/c1-6-3-7-4-9(12)11(14-2)10(13)8(7)5-15-6/h4,6,12-13H,3,5H2,1-2H3 1772.0;1324.0;1224.0;1224.0;1256.0;1268.0;796.0 2 79.0209:[C]1[C][c][c][C]O1;87.045:c([c])([c]O[C])[O];97.0638:[C]1([C])[C][c][c][C]O1;109.0659:[C]1([C])[C]c([c])[c][C]O1;120.9802:[c]1[c]c(c(c([c]1)[O])[O])[O];146.9963:[c]1[c][c]c(c(c1[C][O])[O])O[C];154.0742:c1([C])[c]c(c(c([c]1)[O])O[C])[O] 210.089208928 CNP0382661 C11H14O4 79.0209:[C5H5O-2H]+;87.045:[C4H5O2+H]+H+;97.0638:[C6H8O]+H+;109.0659:[C7H9O]+;120.9802:[C6H3O3-2H]+;146.9963:[C8H5O3-2H]+;154.0742:[C8H8O3+H]+H+ UHFFFAOYSA WCNVGTZSDQHEKV 136.65089590605436 79.0209_370.5;87.045_245.6;97.0638_187.3;109.0659_174.8;120.9802_199.8;146.9963_179.0;154.0742_199.8 7 21 550 550_CNP0382661 0.9345158188554052 0.8729515841820267 InChI=1S/C11H14O4/c1-4-7(12)10-8(13)5-9(15-3)6(2)11(10)14/h5,13-14H,4H2,1-3H3 1684.0;1324.0;1784.0;1684.0;908.0;348.0 2 79.0209:c([C])([c][c])[c][O];87.045:[c]([c][c]O[C])[O];97.0638:c([C])(c([c])O[C])[c];109.0659:[C]([C])C([c][c][c][C])=O;146.9963:c1([C])[c][c]c(c([C]=O)c1[O])[O];154.0742:c1([C])c([c]c([c]c1[O])[O])O[C] 210.089208928 CNP0148275 C11H14O4 79.0209:[C5H4O-H]+;87.045:[C4H5O2+H]+H+;97.0638:[C6H6O+2H]+H+;109.0659:[C7H7O+H]+H+;146.9963:[C8H5O3-2H]+;154.0742:[C8H9O3]+H+ UHFFFAOYSA MMFDZUBLGOPOBL 135.58165809411395 79.0209_370.5;87.045_245.6;97.0638_187.3;109.0659_174.8;146.9963_179.0;154.0742_199.8 6 21 550 550_CNP0148275 0.9300629284940956 0.8523130421174608 InChI=1S/C11H14O4/c1-11(8-15-11)9(12)6-4-2-3-5-7-10(13)14/h2-7,9,12H,8H2,1H3,(H,13,14) 708.0;348.0;808.0;696.0;348.0 2 79.0209:[C](=[C])[C]=[C][C]=O;87.045:C1([C])([C]O1)[C][O];97.0638:[C](=[C])[C]C1([C])[C]O1;109.0659:[C](=[C][C]=[C][C][O])[C]=[C];154.0742:[C](=[C][C]=[C][C][O])[C]=[C]C(=O)[O] 210.089208928 CNP0130282 C11H14O4 79.0209:[C5H3O]+;87.045:[C4H7O2]+;97.0638:[C6H7O+H]+H+;109.0659:[C7H8O]+H+;154.0742:[C8H9O3]+H+ UHFFFAOYSA IQLFAZMGKOFBLK 132.37620225387863 79.0209_370.5;87.045_245.6;97.0638_187.3;109.0659_174.8;154.0742_199.8 5 21 550 550_CNP0130282 0.9218195216347893 0.827482174671339 InChI=1S/C11H14O4/c1-6(2)7-4-5-8(11(13)14)10(15-3)9(7)12/h4-6,12H,1-3H3,(H,13,14) 1672.0;1772.0;1224.0;1324.0;1784.0;908.0;1291.0 2 79.0209:[c]([c])[c][c]O[C];87.045:c([c])([c]O[C])[O];97.0638:[C]([C])([C])c([c])[c][O];109.0659:[c][c]c([C]([C])[C])[c][O];120.9802:[c]([c])c([c][c][O])C(=O)[O];146.9963:[c]1[c][c][c]c(c1C(=O)[O])O[C];154.0742:[c]1[c][c]c(c(c1[C][O])O[C])[O] 210.089208928 CNP0202737 C11H14O4 79.0209:[C5H4O-H]+;87.045:[C4H4O2+2H]+H+;97.0638:[C6H9O]+;109.0659:[C7H10O-H]+;120.9802:[C6H3O3-2H]+;146.9963:[C8H5O3-2H]+;154.0742:[C8H7O3+2H]+H+ UHFFFAOYSA YQWKSVVJVNMBGG 128.51961932160188 79.0209_370.5;87.045_245.6;97.0638_187.3;109.0659_174.8;120.9802_199.8;146.9963_179.0;154.0742_199.8 7 21 550 550_CNP0202737 0.906556016985141 0.825462362106998 InChI=1S/C11H14O4/c1-3-4-7-5-8(15-2)6-9(12)10(7)11(13)14/h5-6,12H,3-4H2,1-2H3,(H,13,14) 1684.0;1324.0;1572.0;1572.0;1784.0;908.0;1224.0 2 79.0209:c([c])([c][c])O[C];87.045:[c]([c][c][O])O[C];97.0638:[C]([C])[c][c][c]O[C];109.0659:[C]([C])[c][c]c([c])O[C];120.9802:[c]([c])[c]c([c]C(=O)[O])[O];146.9963:c1([C])[c][c][c]c(c1C(=O)[O])[O];154.0742:[C]([C])[C][c]c(c([c])[O])C(=O)[O] 210.089208928 CNP0319860 C11H14O4 79.0209:[C5H4O-H]+;87.045:[C4H5O2+H]+H+;97.0638:[C6H8O]+H+;109.0659:[C7H9O]+;120.9802:[C6H3O3-2H]+;146.9963:[C8H5O3-2H]+;154.0742:[C8H10O3]+ UHFFFAOYSA INFZQUVBGYTJCV 128.20591402399447 79.0209_370.5;87.045_245.6;97.0638_187.3;109.0659_174.8;120.9802_199.8;146.9963_179.0;154.0742_199.8 7 21 550 550_CNP0319860 0.9062960567882294 0.8254023514176846 InChI=1S/C11H14O4/c1-4-7-11(15-7)10-6(2)14-9(12)5-8(10)13-3/h5,7,11H,4H2,1-3H3 1256.0;1651.0;1156.0;808.0;908.0;696.0 2 79.0209:[c]([C])[c][C]1[C]O1;87.045:[c]([c][c]o)O[C];97.0638:[c]([C])[c][C]1[C]([C])O1;109.0659:[C]([C])[C]1[C]([c][c][C])O1;146.9963:c1([C])c([c][c]c(=O)o1)[C]2[C]O2;154.0742:[C]([C])[C]1[C]([c]c([C])oc=O)O1 210.089208928 CNP0247993 C11H14O4 79.0209:[C5H5O-2H]+;87.045:[C4H4O2+2H]+H+;97.0638:[C6H7O+H]+H+;109.0659:[C7H10O-H]+;146.9963:[C8H5O3-2H]+;154.0742:[C8H10O3]+ UHFFFAOYSA IYJDUUVTPFVIKT 128.19659351996205 79.0209_370.5;87.045_245.6;97.0638_187.3;109.0659_174.8;146.9963_179.0;154.0742_199.8 6 21 550 550_CNP0247993 0.9091165000441478 0.8254023514176846 InChI=1S/C11H14O4/c1-4-5-8(12)11-7(2)15-10(13)6-9(11)14-3/h6H,4-5H2,1-3H3 1256.0;1651.0;1156.0;808.0;908.0;696.0 2 79.0209:[c]([C])[c]C([C])=O;87.045:[c]([c][c]o)O[C];97.0638:[C]([C])C([c][c][C])=O;109.0659:[C]([C])[C]C([c][c][C])=O;146.9963:c1([C])c(C([C])=O)[c][c]c(=O)o1;154.0742:[C]([C])[C]C([c]c([C])oc=O)=O 210.089208928 CNP0314340 C11H14O4 79.0209:[C5H5O-2H]+;87.045:[C4H4O2+2H]+H+;97.0638:[C6H7O+H]+H+;109.0659:[C7H10O-H]+;146.9963:[C8H5O3-2H]+;154.0742:[C8H10O3]+ UHFFFAOYSA YPMMHAXYNGIZPB 128.19659351996205 79.0209_370.5;87.045_245.6;97.0638_187.3;109.0659_174.8;146.9963_179.0;154.0742_199.8 6 21 550 550_CNP0314340 0.9077655025169314 0.8194188733040603 InChI=1S/C11H14O4/c1-3-4-7-5-8(12)6-9(13)10(7)11(14)15-2/h5-6,12-13H,3-4H2,1-2H3 1772.0;2167.0;1224.0;1324.0;1784.0;908.0;1291.0 2 79.0209:[c]([C])[c]c([c])[O];87.045:[c]([c][O])[C]O[C];97.0638:[C]([C])[C][c][c][c][O];109.0659:[C]([C])[C][c][c]c([c])[O];120.9802:c([c])([c]c([c][C]=O)[O])[O];146.9963:c1([C])[c]c([c]c(c1[C]=O)[O])[O];154.0742:[c]1[c]c([c]c(c1[C]O[C])[O])[O] 210.089208928 CNP0146016 C11H14O4 79.0209:[C5H5O-2H]+;87.045:[C4H4O2+2H]+H+;97.0638:[C6H9O]+;109.0659:[C7H10O-H]+;120.9802:[C6H3O3-2H]+;146.9963:[C8H5O3-2H]+;154.0742:[C8H7O3+2H]+H+ UHFFFAOYSA AREDPURTHQTRTK 127.2672752181055 79.0209_370.5;87.045_245.6;97.0638_187.3;109.0659_174.8;120.9802_199.8;146.9963_179.0;154.0742_199.8 7 21 550 550_CNP0146016 0.9031613893831941 0.812937695292808 InChI=1S/C11H14O4/c1-6(2)9-8(12)5-4-7(10(9)13)11(14)15-3/h4-6,12-13H,1-3H3 2167.0;2167.0;1224.0;1324.0;1784.0;908.0;1291.0 2 79.0209:[c][c][c][C]O[C];87.045:[c]([c][C]O[C])[O];97.0638:[C]([C])([C])[c]c([c])[O];109.0659:[c]([c])c([c][C]([C])[C])[O];120.9802:[c]([c]c([c][O])[C]=O)[c][O];146.9963:[c]1[c]c(c([c][c]1)[O])C(=O)O[C];154.0742:[c]1[c]c(c([c]c1[O])[O])[C]O[C] 210.089208928 CNP0257784 C11H14O4 79.0209:[C5H5O-2H]+;87.045:[C4H4O2+2H]+H+;97.0638:[C6H9O]+;109.0659:[C7H10O-H]+;120.9802:[C6H3O3-2H]+;146.9963:[C8H5O3-2H]+;154.0742:[C8H7O3+2H]+H+ UHFFFAOYSA UQLCCNUNFVYYLX 126.26065712256462 79.0209_370.5;87.045_245.6;97.0638_187.3;109.0659_174.8;120.9802_199.8;146.9963_179.0;154.0742_199.8 7 21 550 550_CNP0257784 0.8985730574366004 0.8046598726493449 InChI=1S/C9H13N3O3/c1-6(13)11-8(9(14)15)3-7-4-12(2)5-10-7/h4-5,8H,3H2,1-2H3,(H,11,13)(H,14,15)/p-1 1674.0;753.0;1730.0;653.0;305.0 2 70.0652:[c]([C])[c]n[C];79.0209:c1([C])[c]n[c]n1;87.045:[c][C][C]C(=O)[O];109.0659:c1([C][C])[c]n([C])[c]n1;154.0742:c1([C][C]C(=O)[O])[c]n([C])[c]n1 210.08841482391 CNP0081900 C9H12N3O3- 70.0652:[C4H6N+H]+H+;79.0209:[C4H4N2-H]+;87.045:[C4H4O2+2H]+H+;109.0659:[C6H8N2]+H+;154.0742:[C7H9N2O2]+H+ UHFFFAOYSA GVRCKHXHWSYDEF 124.97499484787916 70.0652_999.0;79.0209_370.5;87.045_245.6;109.0659_174.8;154.0742_199.8 5 21 550 550_CNP0081900 0.9103595632467195 0.8029628133058603 InChI=1S/C11H14O4/c1-7(2)4-9(12)10-5-8(14-3)6-11(13)15-10/h5-7H,4H2,1-3H3 1256.0;1520.0;972.0;808.0;708.0;696.0 2 79.0209:c([c][c])([c])O[C];87.045:[c]([c][c]o)O[C];97.0638:[C]([C])([C])[C]C([c])=O;109.0659:[C]([C])([C])[C]C([c][c])=O;120.9802:[c]1[c]c([C]=O)oc([c]1)=O;154.0742:[C]([C])([C])[C]C(c([c])oc=O)=O 210.089208928 CNP0312359 C11H14O4 79.0209:[C5H5O-2H]+;87.045:[C4H4O2+2H]+H+;97.0638:[C6H9O]+;109.0659:[C7H10O-H]+;120.9802:[C6HO3]+;154.0742:[C8H10O3]+ UHFFFAOYSA RRGHBDAPLFZCII 124.71141766462752 79.0209_370.5;87.045_245.6;97.0638_187.3;109.0659_174.8;120.9802_199.8;154.0742_199.8 6 21 550 550_CNP0312359 0.8965563122164705 0.7967345105520605 InChI=1S/C11H14O4/c1-3-4-7-5-9(13)8(6-12)11(15-2)10(7)14/h5-6,13-14H,3-4H2,1-2H3 1772.0;1224.0;1572.0;1784.0;908.0;796.0 2 87.045:c([c])([c]O[C])[O];97.0638:[C]([C])[C]c([c])[c][O];109.0659:[C]([C])[C][c][c]c([c])[O];120.9802:c([C]=O)(c([c])[O])[c][c][O];146.9963:c1([C])[c]c(c([C]=O)[c]c1[O])[O];154.0742:c1([C])[c]c([c]c(c1[O])O[C])[O] 210.089208928 CNP0245420 C11H14O4 87.045:[C4H4O2+2H]+H+;97.0638:[C6H9O]+;109.0659:[C7H9O]+;120.9802:[C6H3O3-2H]+;146.9963:[C8H5O3-2H]+;154.0742:[C8H8O3+H]+H+ UHFFFAOYSA RORMRUPMCRNXEK 123.74407465297178 87.045_245.6;97.0638_187.3;109.0659_174.8;120.9802_199.8;146.9963_179.0;154.0742_199.8 6 21 550 550_CNP0245420 0.8906484877889954 0.7928853059159036 InChI=1S/C11H14O4/c1-7(13-2)8-3-4-9(14-8)10-5-6-11(12)15-10/h3-4,7,10H,5-6H2,1-2H3 1056.0;448.0;1355.0;1156.0;1244.0;708.0 2 79.0209:[c]1[c][c]oc1[C];87.045:[C]1[C][C]OC1=O;97.0638:[c][c][c][C]([C])O[C];109.0659:[c]1[c][c]oc1[C][C][C];120.9802:[c]1[c][c]oc1[C]O[C]=O;154.0742:[c]1[c]c([C]([C])O[C])oc1[C][O] 210.089208928 CNP0226577 C11H14O4 79.0209:[C5H3O]+;87.045:[C4H5O2+H]+H+;97.0638:[C6H9O]+;109.0659:[C7H7O+H]+H+;120.9802:[C6H3O3-2H]+;154.0742:[C8H10O3]+ UHFFFAOYSA AJLZGQWGVBRJHY 123.14623903829366 79.0209_370.5;87.045_245.6;97.0638_187.3;109.0659_174.8;120.9802_199.8;154.0742_199.8 6 21 550 550_CNP0226577 0.8942355948931128 0.7839268899602582 InChI=1S/C11H14O4/c1-4-6(12)9-7(13)5-8(14)11(2,3)10(9)15/h5,14-15H,4H2,1-3H3 1056.0;1672.0;1420.0;1156.0;348.0 2 79.0209:[C]([C])C([C]=[C])=O;87.045:[C]([C])([C][O])[C][O];97.0638:[C](=[C])C([C])([C])[C][O];146.9963:[C]([C])C(C(C([C]=[C])=O)=[C][O])=O;154.0742:C1([C]=C(C([C])([C])C(=[C]1)[O])[O])=O 210.089208928 CNP0276280 C11H14O4 79.0209:[C5H3O]+;87.045:[C4H5O2+H]+H+;97.0638:[C6H7O+H]+H+;146.9963:[C8H4O3-H]+;154.0742:[C8H9O3]+H+ UHFFFAOYSA QOEZUMHAWBBLQT 121.75487105045583 79.0209_370.5;87.045_245.6;97.0638_187.3;146.9963_179.0;154.0742_199.8 5 21 550 550_CNP0276280 0.88962575764455 0.7772918225163863 InChI=1S/C11H14O4/c1-3-7-4-5-8(15-7)9-10(12)6(2)14-11(9)13/h6-7H,3-5H2,1-2H3 1244.0;1508.0;712.0;796.0;1256.0;708.0 2 79.0209:[C]1[C][C]OC1=[C];87.045:[C]([C])OC([C])=O;97.0638:[C]([C])[C]1[C][C][C]O1;109.0659:[C]([C])[C]1[C][C]C(=[C])O1;120.9802:[C]([C])=C1C([C]OC1=O)=O;154.0742:[C]([C])[C]1[C][C]C(=[C]C(=O)[O])O1 210.089208928 CNP0174750 C11H14O4 79.0209:[C5H5O-2H]+;87.045:[C4H4O2+2H]+H+;97.0638:[C6H10O-H]+;109.0659:[C7H10O-H]+;120.9802:[C6H3O3-2H]+;154.0742:[C8H10O3]+ UHFFFAOYSA AABWXKZJSNWRSH 120.7243517617494 79.0209_370.5;87.045_245.6;97.0638_187.3;109.0659_174.8;120.9802_199.8;154.0742_199.8 6 21 550 550_CNP0174750 0.887819782233944 0.7653893033447386 InChI=1S/C11H14O4/c1-8-10(13)7-9(15-11(8)14)5-3-2-4-6-12/h3,5,7,12-13H,2,4,6H2,1H3 1256.0;1651.0;972.0;808.0;1160.0;696.0 2 79.0209:[C]([C])=[C]c([c])o;87.045:c([C])([c][O])[c]o;97.0638:[C]([C][C][C][O])=[C][c];109.0659:[C]([C][C][C][O])=[C][c][c];120.9802:c1([C])[c]c([c]c(=O)o1)[O];154.0742:[C]([C][C][C][O])=[C]c([c])oc=O 210.089208928 CNP0310697 C11H14O4 79.0209:[C5H5O-2H]+;87.045:[C4H4O2+2H]+H+;97.0638:[C6H9O]+;109.0659:[C7H10O-H]+;120.9802:[C6H3O3-2H]+;154.0742:[C8H10O3]+ UHFFFAOYSA KJCJJQPMDJPSQG 118.875723139005 79.0209_370.5;87.045_245.6;97.0638_187.3;109.0659_174.8;120.9802_199.8;154.0742_199.8 6 21 550 550_CNP0310697 0.8762050097821046 0.7595851294982474 InChI=1S/C11H14O4/c1-4-7-8(13)5-9(15-3)10(6(2)12)11(7)14/h5,13-14H,4H2,1-3H3 1584.0;1324.0;1784.0;1584.0;908.0;796.0 2 79.0209:C([C])([c][c][c])=O;87.045:[c]([c][c]O[C])[O];97.0638:[C]([C])c([c][c])[c][O];109.0659:[C]([C])[c][c][c][c]O[C];146.9963:C([C])(c1[c][c]c([c]c1[O])[O])=O;154.0742:c1([C])c([c]c([c]c1[O])O[C])[O] 210.089208928 CNP0072471 C11H14O4 79.0209:[C5H3O]+;87.045:[C4H5O2+H]+H+;97.0638:[C6H6O+2H]+H+;109.0659:[C7H8O]+H+;146.9963:[C8H5O3-2H]+;154.0742:[C8H8O3+H]+H+ UHFFFAOYSA ZRXACNDSXHLXLP 117.9742533115447 79.0209_370.5;87.045_245.6;97.0638_187.3;109.0659_174.8;146.9963_179.0;154.0742_199.8 6 21 550 550_CNP0072471 0.8714232529434022 0.7568775299079953 InChI=1S/C11H14O4/c1-7(12)4-8-5-9(13)11(15-3)10(6-8)14-2/h6H,4-5H2,1-3H3 1244.0;696.0;696.0;1420.0;348.0 2 79.0209:[C]([C]C([C])=[C])=O;87.045:[C](=[C]O[C])O[C];97.0638:C([C])([C]C([C])=[C])=O;109.0659:C([C])([C]C([C])=[C][C])=O;154.0742:[C]=1[C]C(C(=C([C]1)O[C])O[C])=O 210.089208928 CNP0088314 C11H14O4 79.0209:[C5H5O-2H]+;87.045:[C4H6O2]+H+;97.0638:[C6H8O]+H+;109.0659:[C7H7O+H]+H+;154.0742:[C8H9O3]+H+ UHFFFAOYSA FKFOMHMBWKFKBR 117.55372501587144 79.0209_370.5;87.045_245.6;97.0638_187.3;109.0659_174.8;154.0742_199.8 5 21 550 550_CNP0088314 0.8791421353079836 0.745569924829387 InChI=1S/C11H14O4/c1-3-7-4-5-8(12)9-10(15-7)6(2)14-11(9)13/h6-7H,3-5H2,1-2H3 1551.0;1156.0;808.0;1420.0;1256.0;696.0 2 79.0209:[C]1([C])[C]=[C][C]O1;87.045:[C]([C][C][O])[C]=O;97.0638:[C]([C])[C][C][C][C]=O;109.0659:[C]([C])[C][C][C]C([C])=O;120.9802:C([C])(C1=[C][C]OC1=O)=O;154.0742:[C]([C])[C]OC=1[C]([C])OC([C]1)=O 210.089208928 CNP0256491 C11H14O4 79.0209:[C5H4O-H]+;87.045:[C4H5O2+H]+H+;97.0638:[C6H10O-H]+;109.0659:[C7H10O-H]+;120.9802:[C6H3O3-2H]+;154.0742:[C8H10O3]+ UHFFFAOYSA WZCINOZWJGKJQI 115.79749491856576 79.0209_370.5;87.045_245.6;97.0638_187.3;109.0659_174.8;120.9802_199.8;154.0742_199.8 6 21 550 550_CNP0256491 0.8713239103947318 0.7449554594851393 InChI=1S/C11H14O4/c1-4-7(2)9-5-10(14-3)8(6-12)11(13)15-9/h4-5,12H,6H2,1-3H3 1256.0;696.0;708.0;1320.0;908.0;1224.0 2 79.0209:C([C])(=[C])c([c])o;87.045:[c]([C][O])[c]O[C];97.0638:[C]([C])=C([C])c([c])o;109.0659:C([C])(=[C])[c][c][c]O[C];120.9802:c1([C][O])[c][c][c]oc1=O;154.0742:[C]([C])=C([C])[c]oc([c][C][O])=O 210.089208928 CNP0071873 C11H14O4 79.0209:[C5H5O-2H]+;87.045:[C4H6O2]+H+;97.0638:[C6H8O]+H+;109.0659:[C7H8O]+H+;120.9802:[C6H3O3-2H]+;154.0742:[C8H10O3]+ UHFFFAOYSA WLPQYAGDMJKPTN 115.70205980884828 79.0209_370.5;87.045_245.6;97.0638_187.3;109.0659_174.8;120.9802_199.8;154.0742_199.8 6 21 550 550_CNP0071873 0.8644046011207942 0.7094874046282941 InChI=1S/C11H14O4/c1-6(2)11(14)10-8(12)4-7(15-3)5-9(10)13/h4-6,12-13H,1-3H3 1684.0;1324.0;1784.0;1684.0;908.0;1224.0 2 79.0209:c([c])([c][c])O[C];87.045:[c]([c][c][O])O[C];97.0638:[C]([C])([C])C([c][c])=O;109.0659:[C]([C])([C])C([c][c][c])=O;146.9963:c1([c][c]c(c([c]1)[O])[C]=O)O[C];154.0742:[C]([C])([C])C(c(c([c])[O])[c][O])=O 210.089208928 CNP0163907 C11H14O4 79.0209:[C5H4O-H]+;87.045:[C4H5O2+H]+H+;97.0638:[C6H6O+2H]+H+;109.0659:[C7H7O+H]+H+;146.9963:[C8H5O3-2H]+;154.0742:[C8H10O3]+ UHFFFAOYSA FWSFYHLZQYUIMW 110.19337207175 79.0209_370.5;87.045_245.6;97.0638_187.3;109.0659_174.8;146.9963_179.0;154.0742_199.8 6 21 550 550_CNP0163907 0.849134142551416 0.7094874046282941 InChI=1S/C11H14O4/c1-3-4-8(12)11-9(13)5-7(15-2)6-10(11)14/h5-6,13-14H,3-4H2,1-2H3 1684.0;1324.0;1784.0;1684.0;908.0;1224.0 2 79.0209:c([c])([c][c])O[C];87.045:[c]([c][c][O])O[C];97.0638:[C]([C])[C]C([c][c])=O;109.0659:[C]([C])[C]C([c][c][c])=O;146.9963:[c]1[c]c(c(C([C])=O)c([c]1)[O])[O];154.0742:[C]([C])[C]C(c(c([c])[O])[c][O])=O 210.089208928 CNP0166292 C11H14O4 79.0209:[C5H4O-H]+;87.045:[C4H5O2+H]+H+;97.0638:[C6H6O+2H]+H+;109.0659:[C7H7O+H]+H+;146.9963:[C8H5O3-2H]+;154.0742:[C8H10O3]+ UHFFFAOYSA SIAXRISTUAUQAK 110.19337207175 79.0209_370.5;87.045_245.6;97.0638_187.3;109.0659_174.8;146.9963_179.0;154.0742_199.8 6 21 550 550_CNP0166292 0.8508293413396298 0.7094874046282941 InChI=1S/C11H14O4/c1-6(2)11(14)10-8(13)4-7(12)5-9(10)15-3/h4-6,12-13H,1-3H3 1684.0;1324.0;1784.0;1684.0;908.0;1224.0 2 79.0209:[c]([c])[c][c]O[C];87.045:[c]([c][c]O[C])[O];97.0638:[C]([C])([C])C([c][c])=O;109.0659:[C]([C])([C])C([c][c][c])=O;146.9963:[c]1[c]c(c(c([c]1)O[C])[C]=O)[O];154.0742:[C]([C])([C])C([c]c([c][c][O])[O])=O 210.089208928 CNP0284122 C11H14O4 79.0209:[C5H4O-H]+;87.045:[C4H5O2+H]+H+;97.0638:[C6H6O+2H]+H+;109.0659:[C7H7O+H]+H+;146.9963:[C8H5O3-2H]+;154.0742:[C8H10O3]+ UHFFFAOYSA BONNBLZTHDEOEP 110.19337207175 79.0209_370.5;87.045_245.6;97.0638_187.3;109.0659_174.8;146.9963_179.0;154.0742_199.8 6 21 550 550_CNP0284122 0.8490534210818171 0.7094874046282941 InChI=1S/C11H14O4/c1-3-4-7(12)10-9(14)5-8(13)6(2)11(10)15/h5,13-15H,3-4H2,1-2H3 1684.0;1324.0;1784.0;1684.0;908.0;1224.0 2 79.0209:c([C])([c][c])[c][O];87.045:c([C])([c][O])[c][O];97.0638:[C]([C])[C]C([c][c])=O;109.0659:[C]([C])[C]C([c][c][c])=O;146.9963:c1([C])[c][c]c(c([C]=O)c1[O])[O];154.0742:[C]([C])[C]C(c(c([c])[O])[c][O])=O 210.089208928 CNP0302375 C11H14O4 79.0209:[C5H4O-H]+;87.045:[C4H5O2+H]+H+;97.0638:[C6H6O+2H]+H+;109.0659:[C7H7O+H]+H+;146.9963:[C8H5O3-2H]+;154.0742:[C8H10O3]+ UHFFFAOYSA WPBGSQXSWBAQEX 110.19337207175 79.0209_370.5;87.045_245.6;97.0638_187.3;109.0659_174.8;146.9963_179.0;154.0742_199.8 6 21 550 550_CNP0302375 0.8494615889313558 0.7094874046282941 InChI=1S/C11H14O4/c1-3-4-8(13)11-9(14)5-7(12)6-10(11)15-2/h5-6,12,14H,3-4H2,1-2H3 1684.0;1324.0;1784.0;1684.0;908.0;1224.0 2 79.0209:[c]([c])[c][c]O[C];87.045:[c]([c][c]O[C])[O];97.0638:[C]([C])[C]C([c][c])=O;109.0659:[C]([C])[C]C([c][c][c])=O;146.9963:c1([c]c(c(C([C])=O)[c][c]1)[O])[O];154.0742:[C]([C])[C]C([c]c([c][c][O])[O])=O 210.089208928 CNP0325841 C11H14O4 79.0209:[C5H4O-H]+;87.045:[C4H5O2+H]+H+;97.0638:[C6H6O+2H]+H+;109.0659:[C7H7O+H]+H+;146.9963:[C8H5O3-2H]+;154.0742:[C8H10O3]+ UHFFFAOYSA ZKYWVTGTJTVLKA 110.19337207175 79.0209_370.5;87.045_245.6;97.0638_187.3;109.0659_174.8;146.9963_179.0;154.0742_199.8 6 21 550 550_CNP0325841 0.8502713927048353 0.7061780036941326 InChI=1S/C11H14O4/c1-3-8(12)7-4-9(13-2)11-10(5-7)14-6-15-11/h4-5,8,12H,3,6H2,1-2H3 1772.0;2296.0;1224.0;1584.0;908.0;1224.0 2 79.0209:[c]([c][c]O[C])[c];87.045:[c]([c]O[C])O[C];97.0638:[C]([C])[C](c([c])[c])[O];109.0659:[C]([C])[C][c][c][c]O[C];146.9963:c1([c][c]c2c([c]1)O[C]O2)[C][O];154.0742:[C]([C])[C]([c][c]c1[c]O[C]O1)[O] 210.089208928 CNP0125109 C11H14O4 79.0209:[C5H5O-2H]+;87.045:[C4H5O2+H]+H+;97.0638:[C6H9O]+;109.0659:[C7H9O]+;146.9963:[C8H5O3-2H]+;154.0742:[C8H10O3]+ UHFFFAOYSA QXAWUMIJXBTEMR 109.67937556371656 79.0209_370.5;87.045_245.6;97.0638_187.3;109.0659_174.8;146.9963_179.0;154.0742_199.8 6 21 550 550_CNP0125109 0.8463535729266715 0.6979840383365405 InChI=1S/C11H14O4/c1-7(12)3-4-8-5-9(13)11(14)10(6-8)15-2/h5-6,13-14H,3-4H2,1-2H3 1772.0;1324.0;1224.0;1224.0;348.0 2 79.0209:c([C])([c][c][O])[c];87.045:c([c])([c][O])O[C];97.0638:[C]([C]C([C])=O)[c][c];109.0659:[C]([C]C([C])=O)c([c])[c];154.0742:c1([C])[c]c(c(c([c]1)O[C])[O])[O] 210.089208928 CNP0230079 C11H14O4 79.0209:[C5H5O-2H]+;87.045:[C4H5O2+H]+H+;97.0638:[C6H8O]+H+;109.0659:[C7H9O]+;154.0742:[C8H9O3]+H+ UHFFFAOYSA MLJHLBVGRHTZEG 108.40673750488416 79.0209_370.5;87.045_245.6;97.0638_187.3;109.0659_174.8;154.0742_199.8 5 21 550 550_CNP0230079 0.8438336367357613 0.6868508161143356 InChI=1S/C11H14O4/c1-14-10-7-8(4-3-5-12)6-9(13)11(10)15-2/h5-7,13H,3-4H2,1-2H3 1772.0;1224.0;1324.0;1572.0;348.0 2 79.0209:c([C])([c][c][O])[c];87.045:[c]([c]O[C])O[C];97.0638:[C]([C][C]=O)c([c])[c];109.0659:[C]([C])c([c])[c][c]O[C];154.0742:[c]1[c]c(c(c([c]1)O[C])O[C])[O] 210.089208928 CNP0291449 C11H14O4 79.0209:[C5H5O-2H]+;87.045:[C4H6O2]+H+;97.0638:[C6H7O+H]+H+;109.0659:[C7H9O]+;154.0742:[C8H9O3]+H+ UHFFFAOYSA KSRBXHHUYVGCEK 106.6775915176744 79.0209_370.5;87.045_245.6;97.0638_187.3;109.0659_174.8;154.0742_199.8 5 21 550 550_CNP0291449 0.837268174400694 0.6863174087542333 InChI=1S/C11H14O4/c1-14-10-7-8(4-3-5-12)6-9(13)11(10)15-2/h3-4,6-7,12-13H,5H2,1-2H3 1672.0;1224.0;1324.0;1672.0;348.0 2 79.0209:[C](=[C])[c][c][c][O];87.045:[c]([c]O[C])O[C];97.0638:[C](=[C][C][O])c([c])[c];109.0659:[C](=[C])c([c])[c][c]O[C];154.0742:[c]1[c]c(c(c([c]1)O[C])O[C])[O] 210.089208928 CNP0212102 C11H14O4 79.0209:[C5H4O-H]+;87.045:[C4H6O2]+H+;97.0638:[C6H7O+H]+H+;109.0659:[C7H7O+H]+H+;154.0742:[C8H9O3]+H+ UHFFFAOYSA BKOHSGMZMRELEA 106.59474585288297 79.0209_370.5;87.045_245.6;97.0638_187.3;109.0659_174.8;154.0742_199.8 5 21 550 550_CNP0212102 0.8357491666094129 0.6839478376185545 InChI=1S/C11H14O4/c1-14-9-6-8(4-3-5-12)7-10(15-2)11(9)13/h5-7,13H,3-4H2,1-2H3 1772.0;1324.0;1324.0;1572.0;348.0 2 79.0209:[c]([c])[c][c]O[C];87.045:c([c])([c][O])O[C];97.0638:[C]([C][C]=O)c([c])[c];109.0659:[C]([C])c([c])[c][c]O[C];154.0742:[c]1[c]c(c(c([c]1)O[C])[O])O[C] 210.089208928 CNP0285328 C11H14O4 79.0209:[C5H5O-2H]+;87.045:[C4H5O2+H]+H+;97.0638:[C6H7O+H]+H+;109.0659:[C7H9O]+;154.0742:[C8H9O3]+H+ UHFFFAOYSA DPEYEJOFAHQWJI 106.2267181301905 79.0209_370.5;87.045_245.6;97.0638_187.3;109.0659_174.8;154.0742_199.8 5 21 550 550_CNP0285328 0.8355443589970646 0.6814266992834431 InChI=1S/C11H14O4/c1-14-9-6-8(4-3-5-12)7-10(15-2)11(9)13/h3-4,6-7,12-13H,5H2,1-2H3 1772.0;1324.0;1324.0;1672.0;348.0 2 79.0209:[c]([c])[c][c]O[C];87.045:c([c])([c][O])O[C];97.0638:[C](=[C][C][O])c([c])[c];109.0659:[C](=[C])c([c])[c][c]O[C];154.0742:[c]1[c]c(c(c([c]1)O[C])[O])O[C] 210.089208928 CNP0076257 C11H14O4 79.0209:[C5H5O-2H]+;87.045:[C4H5O2+H]+H+;97.0638:[C6H7O+H]+H+;109.0659:[C7H7O+H]+H+;154.0742:[C8H9O3]+H+ UHFFFAOYSA LZFOPEXOUVTGJS 105.835149889806 79.0209_370.5;87.045_245.6;97.0638_187.3;109.0659_174.8;154.0742_199.8 5 21 550 550_CNP0076257 0.8330353780290041 0.6811390508555701 InChI=1S/C11H14O4/c1-4-8(12)7-5-9(14-2)11(13)10(6-7)15-3/h4-6,8,12-13H,1H2,2-3H3 1772.0;1324.0;1324.0;1684.0;348.0 2 79.0209:[c]([c])[c][c]O[C];87.045:c([c])([c][O])O[C];97.0638:[C](=[C])[C](c([c])[c])[O];109.0659:[C](=[C])[C][c][c][c]O[C];154.0742:[c]1[c]c(c(c([c]1)O[C])[O])O[C] 210.089208928 CNP0076072 C11H14O4 79.0209:[C5H5O-2H]+;87.045:[C4H5O2+H]+H+;97.0638:[C6H7O+H]+H+;109.0659:[C7H7O+H]+H+;154.0742:[C8H9O3]+H+ UHFFFAOYSA DFUGWNKUOJIKNF 105.7904740435095 79.0209_370.5;87.045_245.6;97.0638_187.3;109.0659_174.8;154.0742_199.8 5 21 550 550_CNP0076072 0.832316404893428 0.6808415092304722 InChI=1S/C11H14O4/c1-7(12)4-8-5-9(14-2)11(13)10(6-8)15-3/h5-6,13H,4H2,1-3H3 1672.0;1324.0;1324.0;1784.0;348.0 2 79.0209:[C]([C]c([c])[c])=O;87.045:c([c])([c][O])O[C];97.0638:C([C])([C]c([c])[c])=O;109.0659:C([C])([C]c([c])[c][c])=O;154.0742:[c]1[c]c(c(c([c]1)O[C])[O])O[C] 210.089208928 CNP0272972 C11H14O4 79.0209:[C5H4O-H]+;87.045:[C4H5O2+H]+H+;97.0638:[C6H7O+H]+H+;109.0659:[C7H6O+2H]+H+;154.0742:[C8H9O3]+H+ UHFFFAOYSA JFWTZKQUFCDLNG 105.74426164454744 79.0209_370.5;87.045_245.6;97.0638_187.3;109.0659_174.8;154.0742_199.8 5 21 550 550_CNP0272972 0.8334889995325763 0.6627601977812512 InChI=1S/C11H14O4/c1-6-3-7-4-9(12)11(2,14)10(13)8(7)5-15-6/h3,9,12,14H,4-5H2,1-2H3 1044.0;796.0;1308.0;696.0;708.0 2 79.0209:[C]1=[C][C]=[C][C]O1;87.045:[C]([C])([C]([C])[O])[O];97.0638:C([C])(=[C][C][C])O[C];109.0659:C1([C])=[C]C([C])=[C][C]O1;154.0742:[C]=1[C][C](C([C])(C(C1[C])=O)[O])[O] 210.089208928 CNP0434930 C11H14O4 79.0209:[C5H3O]+;87.045:[C4H8O2-H]+;97.0638:[C6H8O]+H+;109.0659:[C7H8O]+H+;154.0742:[C8H10O3]+ UHFFFAOYSA VHXYBRLZAHZUHQ 102.93597968341372 79.0209_370.5;87.045_245.6;97.0638_187.3;109.0659_174.8;154.0742_199.8 5 21 550 550_CNP0434930 0.8333375565190329 0.6563888551084106 InChI=1S/C11H14O4/c1-13-9-3-5-10(6-4-9)15-8-7-11(12)14-2/h3-6H,7-8H2,1-2H3 1684.0;360.0;1324.0;460.0;1224.0 2 79.0209:[c]([c])c([c][c])[O];87.045:[C][C]C(=O)O[C];97.0638:[c][c]c([c][c])O[C];109.0659:[c]1[c]c([c][c][c]1)O[C];154.0742:[c]([c])c([c])O[C][C]C(=O)O[C] 210.089208928 CNP0194275 C11H14O4 79.0209:[C5H4O-H]+;87.045:[C4H7O2]+;97.0638:[C6H7O+H]+H+;109.0659:[C7H7O+H]+H+;154.0742:[C8H10O3]+ UHFFFAOYSA AKBHVBLEQNXNQQ 101.94642056063724 79.0209_370.5;87.045_245.6;97.0638_187.3;109.0659_174.8;154.0742_199.8 5 21 550 550_CNP0194275 0.8234707812159298 0.6527165952161335 InChI=1S/C11H14O4/c1-8(12)15-6-2-3-9-4-5-10(13)7-11(9)14/h2-3,7,13-14H,4-6H2,1H3 1244.0;612.0;1144.0;1056.0;696.0 2 79.0209:[C](=[C])C([C])=[C][O];87.045:[C]([C])OC([C])=O;97.0638:[C](=[C])C([C][C])=[C][O];109.0659:[C](=[C][C])C([C][C])=[C][O];154.0742:[C](=[C][C]OC([C])=O)C([C])=[C][O] 210.089208928 CNP0226545 C11H14O4 79.0209:[C5H5O-2H]+;87.045:[C4H6O2]+H+;97.0638:[C6H7O+H]+H+;109.0659:[C7H9O]+;154.0742:[C8H10O3]+ UHFFFAOYSA YNXKQPPRFHRCMI 101.37606695321011 79.0209_370.5;87.045_245.6;97.0638_187.3;109.0659_174.8;154.0742_199.8 5 21 550 550_CNP0226545 0.8248899806633935 0.646729369156616 InChI=1S/C11H14O4/c1-6-3-7-4-9(12)11(2,14)10(13)8(7)5-15-6/h3-4,8,10,13-14H,5H2,1-2H3 1408.0;1060.0;1060.0;696.0;708.0 2 79.0209:[C]1=[C][C][C][C]O1;87.045:C([C])([C]([C])[O])=O;97.0638:C1([C])=[C][C][C][C]O1;109.0659:C1([C])=[C]C(=[C])[C][C]O1;154.0742:[C]1=[C]C(C([C])([C]([C]1[C])[O])[O])=O 210.089208928 CNP0072855 C11H14O4 79.0209:[C5H4O-H]+;87.045:[C4H5O2+H]+H+;97.0638:[C6H7O+H]+H+;109.0659:[C7H8O]+H+;154.0742:[C8H10O3]+ UHFFFAOYSA OFLQNOVREAGOBE 100.44616654264578 79.0209_370.5;87.045_245.6;97.0638_187.3;109.0659_174.8;154.0742_199.8 5 21 550 550_CNP0072855 0.8252309016071965 0.6422258158076302 InChI=1S/C11H14O4/c1-7(12)4-5-9-8(2)15-11(13)6-10(9)14-3/h6H,4-5H2,1-3H3 1651.0;1156.0;808.0;348.0 2 87.045:[c]([c][c]o)O[C];97.0638:[C]([C][C]=O)[c][c][C];109.0659:[C]([C]C([C])=O)[c][c][C];154.0742:c1([C])c([C])c([c]c(=O)o1)O[C] 210.089208928 CNP0355189 C11H14O4 87.045:[C4H4O2+2H]+H+;97.0638:[C6H7O+H]+H+;109.0659:[C7H10O-H]+;154.0742:[C8H9O3]+H+ UHFFFAOYSA SPHSLZLAACRRDR 99.7467013701953 87.045_245.6;97.0638_187.3;109.0659_174.8;154.0742_199.8 4 21 550 550_CNP0355189 0.8160620205882652 0.6303879085051535 InChI=1S/C11H14O4/c1-6(12)4-8-7(2)9(13)5-10(15-3)11(8)14/h5-6,12H,4H2,1-3H3 1244.0;1508.0;796.0;1056.0;696.0 2 79.0209:C([C])(=[C][C])[C]=O;87.045:[C]([C][C][C]=O)[O];97.0638:[C]([C])([C][C]=[C][C])[O];109.0659:[C]([C])[C][C]=C([C])[C]=O;154.0742:[C]([C])([C]C(=C([C])[C]=O)[C]=O)[O] 210.089208928 CNP0111817 C11H14O4 79.0209:[C5H5O-2H]+;87.045:[C4H4O2+2H]+H+;97.0638:[C6H10O-H]+;109.0659:[C7H8O]+H+;154.0742:[C8H10O3]+ UHFFFAOYSA UDHYZSNFKHIRSC 97.90810787942556 79.0209_370.5;87.045_245.6;97.0638_187.3;109.0659_174.8;154.0742_199.8 5 21 550 550_CNP0111817 0.815621195772799 0.6294705438943362 InChI=1S/C11H14O4/c1-2-3-8(6-12)10-9(14)4-5-11(10,15)7-13/h2-5,12-13,15H,6-7H2,1H3 1244.0;696.0;696.0;1256.0;908.0 2 79.0209:[C](=[C])C([C][O])=[C];87.045:[C](=[C])[C]([C][O])[O];97.0638:[C]([C])=[C]C([C][O])=[C];109.0659:[C]([C])=[C]C([C])=[C][C]=O;154.0742:[C]1=[C]C(C(=[C][C])C1([C][O])[O])=O 210.089208928 CNP0428823 C11H14O4 79.0209:[C5H5O-2H]+;87.045:[C4H6O2]+H+;97.0638:[C6H8O]+H+;109.0659:[C7H6O+2H]+H+;154.0742:[C8H7O3+2H]+H+ UHFFFAOYSA FPZAYXVNXIXYOM 97.76562825367633 79.0209_370.5;87.045_245.6;97.0638_187.3;109.0659_174.8;154.0742_199.8 5 21 550 550_CNP0428823 0.8170676180334769 0.6273576890299292 InChI=1S/C11H14O4/c1-8(12)15-6-5-9-3-4-10(13)11(7-9)14-2/h3-4,7,13H,5-6H2,1-2H3 1584.0;348.0;1584.0;1572.0;820.0 2 79.0209:[c]([c])c([c][c])[O];87.045:[C]([C])OC([C])=O;97.0638:[C][C][c][c][c]O[C];109.0659:[c][c]c([C])[c][c]O[C];154.0742:[c]1[c]c([C][C][O])[c]c(c1[O])[O] 210.089208928 CNP0089238 C11H14O4 79.0209:[C5H3O]+;87.045:[C4H7O2]+;97.0638:[C6H8O]+H+;109.0659:[C7H8O]+H+;154.0742:[C8H8O3+H]+H+ UHFFFAOYSA KYOAGPAAAMNAHU 97.43747217833456 79.0209_370.5;87.045_245.6;97.0638_187.3;109.0659_174.8;154.0742_199.8 5 21 550 550_CNP0089238 0.8066647542645018 0.624815131752526 InChI=1S/C11H14O4/c1-7(12)4-5-9-8(2)15-11(13)6-10(9)14-3/h4-7,12H,1-3H3 1256.0;1651.0;1156.0;808.0;696.0 2 79.0209:[C](=[C])[c]c([C])o;87.045:[c]([c][c]o)O[C];97.0638:[C](=[C][C][O])[c][c][C];109.0659:[C](=[C][C]([C])[O])[c][c][C];154.0742:[C](=[C][C]([C])[O])[c]c([C])oc=O 210.089208928 CNP0355991 C11H14O4 79.0209:[C5H5O-2H]+;87.045:[C4H4O2+2H]+H+;97.0638:[C6H7O+H]+H+;109.0659:[C7H10O-H]+;154.0742:[C8H10O3]+ UHFFFAOYSA PQGNXUDEWINQQV 97.0425772749791 79.0209_370.5;87.045_245.6;97.0638_187.3;109.0659_174.8;154.0742_199.8 5 21 550 550_CNP0355991 0.8058302761258544 0.6224562958114795 InChI=1S/C11H14O4/c1-14-10-6-7(2-3-8(10)12)11-9(13)4-5-15-11/h2-3,6,9,11-13H,4-5H2,1H3 1584.0;348.0;1772.0;1684.0;808.0 2 79.0209:[c]([c])c([c][c])[O];87.045:[C]1[C][C]([C]O1)[O];97.0638:[c][c][c][c][c]O[C];109.0659:[C]1[C][C][C](c([c])[c])O1;154.0742:[c]1[c]c([c]c(c1[O])O[C])[C][O] 210.089208928 CNP0136785 C11H14O4 79.0209:[C5H3O]+;87.045:[C4H7O2]+;97.0638:[C6H6O+2H]+H+;109.0659:[C7H7O+H]+H+;154.0742:[C8H8O3+H]+H+ UHFFFAOYSA OSBXMORUBIJRFQ 96.67621687899134 79.0209_370.5;87.045_245.6;97.0638_187.3;109.0659_174.8;154.0742_199.8 5 21 550 550_CNP0136785 0.8080965491688501 0.6151789527630747 InChI=1S/C11H14O4/c1-7-6-14-11(15-7)8-3-4-9(12)10(5-8)13-2/h3-5,7,11-12H,6H2,1-2H3 1584.0;348.0;1772.0;1944.0;820.0 2 79.0209:[c]([c])c([c][c])[O];87.045:[C]1([C])[C]O[C]O1;97.0638:[c][c][c][c][c]O[C];109.0659:[C]([C])([C])O[C]c([c])[c];154.0742:[c]1[c]c([c]c(c1[O])O[C])[C][O] 210.089208928 CNP0059128 C11H14O4 79.0209:[C5H3O]+;87.045:[C4H7O2]+;97.0638:[C6H6O+2H]+H+;109.0659:[C7H9O]+;154.0742:[C8H8O3+H]+H+ UHFFFAOYSA RFGCVZIIIHRESZ 95.54594315602542 79.0209_370.5;87.045_245.6;97.0638_187.3;109.0659_174.8;154.0742_199.8 5 21 550 550_CNP0059128 0.8027990905993284 0.6133419863741578 InChI=1S/C11H14O4/c1-14-9-5-3-8(4-6-9)7-10(15-2)11(12)13/h3-6,10H,7H2,1-2H3,(H,12,13) 1684.0;808.0;1324.0;448.0;1224.0 2 79.0209:[c]([c])c([c][c])[O];87.045:[C]([C])([C]=O)O[C];97.0638:[c]([c])c([c][c])O[C];109.0659:[c]1[c][c][c][c]c1O[C];154.0742:[c][c]c([c])[C][C](C(=O)[O])O[C] 210.089208928 CNP0305972 C11H14O4 79.0209:[C5H4O-H]+;87.045:[C4H5O2+H]+H+;97.0638:[C6H7O+H]+H+;109.0659:[C7H7O+H]+H+;154.0742:[C8H10O3]+ UHFFFAOYSA OGJKUGGZOYNPSS 95.26063644098478 79.0209_370.5;87.045_245.6;97.0638_187.3;109.0659_174.8;154.0742_199.8 5 21 550 550_CNP0305972 0.8017319390787249 0.6133419863741578 InChI=1S/C11H14O4/c1-3-15-11(13)10(12)8-4-6-9(14-2)7-5-8/h4-7,10,12H,3H2,1-2H3 1684.0;808.0;1324.0;448.0;1224.0 2 79.0209:[c]([c])c([c][c])[O];87.045:[C]([C])OC([C])=O;97.0638:[c]([c])c([c][c])O[C];109.0659:[c]1[c][c][c][c]c1O[C];154.0742:[C]([C])OC([C](c([c])[c][c])[O])=O 210.089208928 CNP0307249 C11H14O4 79.0209:[C5H4O-H]+;87.045:[C4H5O2+H]+H+;97.0638:[C6H7O+H]+H+;109.0659:[C7H7O+H]+H+;154.0742:[C8H10O3]+ UHFFFAOYSA NHYLZWVFDNKQRF 95.26063644098478 79.0209_370.5;87.045_245.6;97.0638_187.3;109.0659_174.8;154.0742_199.8 5 21 550 550_CNP0307249 0.8002171897017538 0.6133419863741578 InChI=1S/C11H14O4/c1-14-9-5-3-8(4-6-9)7-10(12)11(13)15-2/h3-6,10,12H,7H2,1-2H3 1684.0;808.0;1324.0;448.0;1224.0 2 79.0209:[c]([c])c([c][c])[O];87.045:[C]([C])C(=O)O[C];97.0638:[c]([c])c([c][c])O[C];109.0659:[c]1[c][c][c][c]c1O[C];154.0742:[c][c]c([c])[C][C](C(=O)O[C])[O] 210.089208928 CNP0308769 C11H14O4 79.0209:[C5H4O-H]+;87.045:[C4H5O2+H]+H+;97.0638:[C6H7O+H]+H+;109.0659:[C7H7O+H]+H+;154.0742:[C8H10O3]+ UHFFFAOYSA LDDFEROTLHOWEW 95.26063644098478 79.0209_370.5;87.045_245.6;97.0638_187.3;109.0659_174.8;154.0742_199.8 5 21 550 550_CNP0308769 0.8018103530261484 0.6133419863741578 InChI=1S/C11H14O4/c1-14-9-6-4-3-5-8(9)7-10(15-2)11(12)13/h3-6,10H,7H2,1-2H3,(H,12,13) 1684.0;808.0;1324.0;448.0;1224.0 2 79.0209:[c]([c][c])[c][c][O];87.045:[C]([C])([C]=O)O[C];97.0638:[c]([c][c])[c][c]O[C];109.0659:[c]1[c][c][c]c([c]1)O[C];154.0742:[c][c][c][c][C][C](C(=O)[O])O[C] 210.089208928 CNP0314771 C11H14O4 79.0209:[C5H4O-H]+;87.045:[C4H5O2+H]+H+;97.0638:[C6H7O+H]+H+;109.0659:[C7H7O+H]+H+;154.0742:[C8H10O3]+ UHFFFAOYSA MKLYBLYBETWWRI 95.26063644098478 79.0209_370.5;87.045_245.6;97.0638_187.3;109.0659_174.8;154.0742_199.8 5 21 550 550_CNP0314771 0.8020338915769708 0.6131303363302197 InChI=1S/C11H14O4/c1-4-5-11(13)7-9(14-2)8(12)6-10(11)15-3/h4,6-7,13H,1,5H2,2-3H3 1520.0;1144.0;1256.0;1056.0;696.0 2 79.0209:[C](=[C])[C][C]([C])[O];87.045:C(=[C])([C][O])O[C];97.0638:[C](=[C])[C][C]([C]=[C])[O];109.0659:[C](=[C])[C][C]C(=[C])O[C];154.0742:[C](=[C])[C][C]([C]=C([C]=O)O[C])[O] 210.089208928 CNP0325556 C11H14O4 79.0209:[C5H5O-2H]+;87.045:[C4H5O2+H]+H+;97.0638:[C6H6O+2H]+H+;109.0659:[C7H8O]+H+;154.0742:[C8H10O3]+ UHFFFAOYSA DBWCSXUWHNNVMA 95.22776421254416 79.0209_370.5;87.045_245.6;97.0638_187.3;109.0659_174.8;154.0742_199.8 5 21 550 550_CNP0325556 0.8018733893630706 0.6112807965026297 InChI=1S/C11H14O4/c1-11(2)4-6(12)5-3-7-10(14-7)8(13)9(5)15-11/h7-8,10,13H,3-4H2,1-2H3 1504.0;696.0;1668.0;1416.0;696.0 2 79.0209:C([C])(C([C])=O)=[C];87.045:[C]1([C])[C]([C][O])O1;97.0638:C([C][C]([C])[C])([C])=O;109.0659:C([C][C]([C])[C])([C]=[C])=O;154.0742:C1([C]C([C])([C])OC(=[C]1)[C][O])=O 210.089208928 CNP0165012 C11H14O4 79.0209:[C5H4O-H]+;87.045:[C4H6O2]+H+;97.0638:[C6H8O]+H+;109.0659:[C7H8O]+H+;154.0742:[C8H10O3]+ UHFFFAOYSA NPDPXCLYEHJDAO 94.94050466564649 79.0209_370.5;87.045_245.6;97.0638_187.3;109.0659_174.8;154.0742_199.8 5 21 550 550_CNP0165012 0.8053396627086946 0.6109897394611621 InChI=1S/C11H14O4/c12-7-2-1-6-5-15-11-10(9(6)7)8(13)3-4-14-11/h8,10-11,13H,1-5H2 796.0;1392.0;1604.0;1404.0;696.0 2 79.0209:[C]1[C][C]=[C]C1=O;87.045:[C]([C])O[C]O[C];97.0638:C=1([C])[C]O[C][C][C]1;109.0659:[C][C]C=1[C]O[C][C][C]1;154.0742:[C]1[C][C]([C]2[C]=[C][C]O[C]2O1)[O] 210.089208928 CNP0185615 C11H14O4 79.0209:[C5H4O-H]+;87.045:[C4H7O2]+;97.0638:[C6H6O+2H]+H+;109.0659:[C7H8O]+H+;154.0742:[C8H10O3]+ UHFFFAOYSA YJFYYEMGRRPKKL 94.89529941372048 79.0209_370.5;87.045_245.6;97.0638_187.3;109.0659_174.8;154.0742_199.8 5 21 550 550_CNP0185615 0.8053809123239879 0.6077666243890919 InChI=1S/C11H14O4/c1-3-4-8-5-9(15-11(8)14)6-10(13)7(2)12/h3-7,10,12-13H,1-2H3 1056.0;712.0;1432.0;1156.0;908.0 2 79.0209:[C](=[C])C(=[C])[C]=O;87.045:[C]([C])([C]([C])[O])[O];97.0638:[C]([C])[C]([C]=[C][C])[O];109.0659:[C]([C])=[C][C]=[C]C(=[C])[O];154.0742:[C]([C])[C]([C]=C1[C]=[C]C(=O)O1)[O] 210.089208928 CNP0381789 C11H14O4 79.0209:[C5H3O]+;87.045:[C4H8O2-H]+;97.0638:[C6H7O+H]+H+;109.0659:[C7H7O+H]+H+;154.0742:[C8H7O3+2H]+H+ UHFFFAOYSA GHAQSPHOVQZZBH 94.39470431358228 79.0209_370.5;87.045_245.6;97.0638_187.3;109.0659_174.8;154.0742_199.8 5 21 550 550_CNP0381789 0.8004151970387778 0.6016122546729081 InChI=1S/C11H14O4/c1-4-5-9-8(6-12)10(14-3)7(2)11(13)15-9/h4-5,12H,6H2,1-3H3 1256.0;1224.0;708.0;1320.0;908.0 2 79.0209:[C](=[C])[c][c][C][O];87.045:[c]([C][O])[c]O[C];97.0638:[C]([C])=[C][c][c][C][O];109.0659:[C]([C])=[C][c][c][c]O[C];154.0742:c1([C])c(c([C])[c]oc1=O)O[C] 210.089208928 CNP0196941 C11H14O4 79.0209:[C5H5O-2H]+;87.045:[C4H6O2]+H+;97.0638:[C6H8O]+H+;109.0659:[C7H8O]+H+;154.0742:[C8H7O3+2H]+H+ UHFFFAOYSA CDQMQUYUWYGWRR 93.43884414245233 79.0209_370.5;87.045_245.6;97.0638_187.3;109.0659_174.8;154.0742_199.8 5 21 550 550_CNP0196941 0.793667106220828 0.6000069622005616 InChI=1S/C11H14O4/c12-9-4-1-8(2-5-9)3-6-10(13)7-11(14)15/h1-2,4-5,10,12-13H,3,6-7H2,(H,14,15) 1672.0;808.0;1572.0;448.0;1324.0 2 79.0209:[c]([c][c])c([c])[O];87.045:[C]([C])[C]C(=O)[O];97.0638:[C]([C]c([c])[c])[C][O];109.0659:[c]1[c]c([c][c]c1[O])[C];154.0742:[C]([C]c([c])[c])[C]([C]C(=O)[O])[O] 210.089208928 CNP0229031 C11H14O4 79.0209:[C5H4O-H]+;87.045:[C4H5O2+H]+H+;97.0638:[C6H8O]+H+;109.0659:[C7H7O+H]+H+;154.0742:[C8H11O3-H]+ UHFFFAOYSA KPNKDBVYXMGBHH 93.18951964488504 79.0209_370.5;87.045_245.6;97.0638_187.3;109.0659_174.8;154.0742_199.8 5 21 550 550_CNP0229031 0.8010680935936655 0.5982947941275462 InChI=1S/C11H14O4/c1-11(2,14)4-3-6-5-7(12)9-10(15-9)8(6)13/h3-5,8-10,13-14H,1-2H3 1044.0;1508.0;960.0;796.0;1044.0 2 79.0209:[C]=[C][C]=[C][C]=O;87.045:[C]([C])([C]1[C]O1)[O];97.0638:[C](=[C][C])C([C])([C])[O];109.0659:[C](=[C][C]=[C])C([C])([C])[O];154.0742:[C](=[C]C(=[C][C]=O)[C][O])[C]([C])[O] 210.089208928 CNP0281185 C11H14O4 79.0209:[C5H3O]+;87.045:[C4H4O2+2H]+H+;97.0638:[C6H9O]+;109.0659:[C7H10O-H]+;154.0742:[C8H9O3]+H+ UHFFFAOYSA STLLXMKVZSLHGS 92.92359586345016 79.0209_370.5;87.045_245.6;97.0638_187.3;109.0659_174.8;154.0742_199.8 5 21 550 550_CNP0281185 0.8034171868382629 0.597887956142965 InChI=1S/C11H14O4/c1-2-15-11(14)10(13)7-8-3-5-9(12)6-4-8/h3-6,10,12-13H,2,7H2,1H3 1672.0;808.0;1672.0;448.0;1324.0 2 79.0209:[c]([c][c])c([c])[O];87.045:[C]([C])OC([C])=O;97.0638:[c][c]c([c])[C][C][O];109.0659:[c]1[c]c([c][c]c1[O])[C];154.0742:[C]([C])OC([C]([C]c([c])[c])[O])=O 210.089208928 CNP0203533 C11H14O4 79.0209:[C5H4O-H]+;87.045:[C4H5O2+H]+H+;97.0638:[C6H7O+H]+H+;109.0659:[C7H7O+H]+H+;154.0742:[C8H11O3-H]+ UHFFFAOYSA MPPNCBJETJUYAO 92.86040820273143 79.0209_370.5;87.045_245.6;97.0638_187.3;109.0659_174.8;154.0742_199.8 5 21 550 550_CNP0203533 0.793284636322598 0.5976461888616411 InChI=1S/C11H14O4/c1-8(12)11(14)15-7-6-9-2-4-10(13)5-3-9/h2-5,8,12-13H,6-7H2,1H3 1672.0;808.0;1684.0;448.0;1324.0 2 79.0209:[c]([c][c])c([c])[O];87.045:[C]([C])C(=O)O[C];97.0638:[c][c]c([c])[C][C][O];109.0659:[c]1[c]c([c][c]c1[O])[C];154.0742:[C]([C]c([c])[c])OC([C]([C])[O])=O 210.089208928 CNP0382473 C11H14O4 79.0209:[C5H4O-H]+;87.045:[C4H5O2+H]+H+;97.0638:[C6H7O+H]+H+;109.0659:[C7H7O+H]+H+;154.0742:[C8H11O3-H]+ UHFFFAOYSA MEIJOIQTTNXSGK 92.82285834376016 79.0209_370.5;87.045_245.6;97.0638_187.3;109.0659_174.8;154.0742_199.8 5 21 550 550_CNP0382473 0.793039117803087 0.5933711155511002 InChI=1S/C11H14O4/c1-11(2)4-7(13)5-3-6(12)9-10(14-9)8(5)15-11/h6,9-10,12H,3-4H2,1-2H3 1504.0;696.0;1668.0;1416.0;808.0 2 79.0209:C([C])(C([C])=O)=[C];87.045:[C]([C])([C]1[C]O1)[O];97.0638:C([C][C]([C])[C])([C])=O;109.0659:C([C][C]([C])[C])([C]=[C])=O;154.0742:C=1([C][C]([C]2[C]([C]1)O2)[O])C([C])=O 210.089208928 CNP0207166 C11H14O4 79.0209:[C5H4O-H]+;87.045:[C4H6O2]+H+;97.0638:[C6H8O]+H+;109.0659:[C7H8O]+H+;154.0742:[C8H8O3+H]+H+ UHFFFAOYSA WGFCAKYBJXNCBF 92.15887933459192 79.0209_370.5;87.045_245.6;97.0638_187.3;109.0659_174.8;154.0742_199.8 5 21 550 550_CNP0207166 0.7957366418105879 0.5856078205766398 InChI=1S/C11H14O4/c1-15-10-7-8(5-6-9(10)12)3-2-4-11(13)14/h5-7,12H,2-4H2,1H3,(H,13,14) 1584.0;348.0;1572.0;1572.0;1224.0 2 79.0209:[c]([c])c([c][c])[O];87.045:[C][C][C]C(=O)[O];97.0638:[C]([C])[c][c][c]O[C];109.0659:[c][c]c([C])[c][c]O[C];154.0742:[C]([C][C]C(=O)[O])[c][c][c][c][O] 210.089208928 CNP0075877 C11H14O4 79.0209:[C5H3O]+;87.045:[C4H7O2]+;97.0638:[C6H8O]+H+;109.0659:[C7H8O]+H+;154.0742:[C8H10O3]+ UHFFFAOYSA ADGDNKUBVIXMIX 90.95313044314874 79.0209_370.5;87.045_245.6;97.0638_187.3;109.0659_174.8;154.0742_199.8 5 21 550 550_CNP0075877 0.7913256926023109 0.5856078205766398 InChI=1S/C11H14O4/c1-14-10-7-8(3-5-9(10)12)4-6-11(13)15-2/h3,5,7,12H,4,6H2,1-2H3 1584.0;348.0;1572.0;1572.0;1224.0 2 79.0209:[c]([c])c([c][c])[O];87.045:[C]([C])C(=O)O[C];97.0638:[C][C][c][c][c]O[C];109.0659:[c][c]c([C])[c][c]O[C];154.0742:[c]([c][c][C][C]C(=O)O[C])[c][O] 210.089208928 CNP0315418 C11H14O4 79.0209:[C5H3O]+;87.045:[C4H7O2]+;97.0638:[C6H8O]+H+;109.0659:[C7H8O]+H+;154.0742:[C8H10O3]+ UHFFFAOYSA PDTCYIZPTRRYOT 90.95313044314874 79.0209_370.5;87.045_245.6;97.0638_187.3;109.0659_174.8;154.0742_199.8 5 21 550 550_CNP0315418 0.7875138809347396 0.5842713927335296 InChI=1S/C11H14O4/c1-3-4-9-8(12)5-7-10(15-9)6(2)14-11(7)13/h3-6,8-10,12H,1-2H3 1915.0;1156.0;972.0;1056.0;908.0 2 79.0209:[C]1([C])[C][C][C]O1;87.045:[C](=[C])[C]([C][O])[O];97.0638:[C]([C])=[C][C][C]([C])[O];109.0659:[C]([C])=[C][C][C]([C]=[C])[O];154.0742:[C]1([C])[C]2C(=[C][C][C]O2)C(=O)O1 210.089208928 CNP0207998 C11H14O4 79.0209:[C5H5O-2H]+;87.045:[C4H5O2+H]+H+;97.0638:[C6H9O]+;109.0659:[C7H9O]+;154.0742:[C8H7O3+2H]+H+ UHFFFAOYSA UNUOWDGIBRAPFZ 90.74556440377692 79.0209_370.5;87.045_245.6;97.0638_187.3;109.0659_174.8;154.0742_199.8 5 21 550 550_CNP0207998 0.7929981512033055 0.5834888145190432 InChI=1S/C11H14O4/c1-7(11(13)14)5-8-3-4-9(12)10(6-8)15-2/h3-4,6-7,12H,5H2,1-2H3,(H,13,14) 1584.0;348.0;1672.0;1572.0;1224.0 2 79.0209:[c]([c])c([c][c])[O];87.045:[C]([C])([C])C(=O)[O];97.0638:c([c])([C])[c][c]O[C];109.0659:[c][c]c([C])[c][c]O[C];154.0742:[c]([c][c][C][C]([C])C(=O)[O])[c][O] 210.089208928 CNP0148942 C11H14O4 79.0209:[C5H3O]+;87.045:[C4H7O2]+;97.0638:[C6H7O+H]+H+;109.0659:[C7H8O]+H+;154.0742:[C8H10O3]+ UHFFFAOYSA XUQXZROVMZNKPO 90.62401900099512 79.0209_370.5;87.045_245.6;97.0638_187.3;109.0659_174.8;154.0742_199.8 5 21 550 550_CNP0148942 0.786682983967933 0.5834888145190432 InChI=1S/C11H14O4/c1-14-9-5-3-8(10(12)7-9)4-6-11(13)15-2/h3,5,7,12H,4,6H2,1-2H3 1584.0;348.0;1672.0;1572.0;1224.0 2 79.0209:[c]([c])[c][c][c][O];87.045:[C]([C])C(=O)O[C];97.0638:[c]([c][c][C])[c]O[C];109.0659:[c]([c][c][C])c([c])O[C];154.0742:[C]([C]c([c])c([c])[O])C(=O)O[C] 210.089208928 CNP0188116 C11H14O4 79.0209:[C5H3O]+;87.045:[C4H7O2]+;97.0638:[C6H7O+H]+H+;109.0659:[C7H8O]+H+;154.0742:[C8H10O3]+ UHFFFAOYSA QPFCWJXXUBGYFW 90.62401900099512 79.0209_370.5;87.045_245.6;97.0638_187.3;109.0659_174.8;154.0742_199.8 5 21 550 550_CNP0188116 0.7872152342994259 0.5834888145190432 InChI=1S/C11H14O4/c1-14-10-5-3-8(7-9(10)12)4-6-11(13)15-2/h3,5,7,12H,4,6H2,1-2H3 1584.0;348.0;1672.0;1572.0;1224.0 2 79.0209:[c]([c])[c]c([c])[O];87.045:[C]([C])C(=O)O[C];97.0638:[c]([c][c][C])[c]O[C];109.0659:[c]([c]c([C])[c])[c]O[C];154.0742:[C]([C]c([c])[c][c][O])C(=O)O[C] 210.089208928 CNP0417601 C11H14O4 79.0209:[C5H3O]+;87.045:[C4H7O2]+;97.0638:[C6H7O+H]+H+;109.0659:[C7H8O]+H+;154.0742:[C8H10O3]+ UHFFFAOYSA DMHDKUFZHGVDCN 90.62401900099512 79.0209_370.5;87.045_245.6;97.0638_187.3;109.0659_174.8;154.0742_199.8 5 21 550 550_CNP0417601 0.7869307121964115 0.5813416251691756 InChI=1S/C11H14O4/c1-6-4-10(13)8(5-9(6)12)7(2)11(14)15-3/h4-5,7,12-13H,1-3H3 1684.0;348.0;1672.0;1572.0;1224.0 2 79.0209:c([C])([c][c][O])[c];87.045:[C]([C])C(=O)O[C];97.0638:[C]([C])c([c])c([c])[O];109.0659:[c]([C])c([c][c][C][C])[O];154.0742:[C]([C])(c([c])c([c])[O])C(=O)O[C] 210.089208928 CNP0120530 C11H14O4 79.0209:[C5H4O-H]+;87.045:[C4H7O2]+;97.0638:[C6H7O+H]+H+;109.0659:[C7H9O]+;154.0742:[C8H10O3]+ UHFFFAOYSA UQKIUEPMTXWTBV 90.29053029718592 79.0209_370.5;87.045_245.6;97.0638_187.3;109.0659_174.8;154.0742_199.8 5 21 550 550_CNP0120530 0.7854895079100459 0.579693807653388 InChI=1S/C11H14O4/c1-2-7-3-4-9-11(14,10(7)13)8(12)5-6-15-9/h4-7,10,13-14H,2-3H2,1H3 1604.0;1056.0;1756.0;1520.0;1044.0 2 87.045:[C](=[C])[C]([C][O])[O];97.0638:[C]([C])[C][C][C]=[C][O];109.0659:[C]([C])[C][C][C]=[C]O[C];120.9802:[C]1=[C]C(C([C]O1)([C])[O])=O;154.0742:[C]=1[C][C][C]([C](C1O[C]=[C])[O])[O] 210.089208928 CNP0240804 C11H14O4 87.045:[C4H4O2+2H]+H+;97.0638:[C6H9O]+;109.0659:[C7H10O-H]+;120.9802:[C6H3O3-2H]+;154.0742:[C8H9O3]+H+ UHFFFAOYSA JNJNTFPIOCKSTA 90.03460106230588 87.045_245.6;97.0638_187.3;109.0659_174.8;120.9802_199.8;154.0742_199.8 5 21 550 550_CNP0240804 0.7915035506330558 0.5782583707517147 InChI=1S/C11H14O4/c12-9-6-5-8(7-10(9)13)3-1-2-4-11(14)15/h5-7,12-13H,1-4H2,(H,14,15) 1584.0;348.0;1572.0;1572.0;1324.0 2 79.0209:[c]([c])[c]c([c])[O];87.045:[C]([C])[C]C(=O)[O];97.0638:[C][C][C][c][c][c][O];109.0659:[C]([C])c([c][c])[c][c][O];154.0742:[C]([C][C][c][c][c][O])[C]C(=O)[O] 210.089208928 CNP0173691 C11H14O4 79.0209:[C5H3O]+;87.045:[C4H7O2]+;97.0638:[C6H8O]+H+;109.0659:[C7H8O]+H+;154.0742:[C8H11O3-H]+ UHFFFAOYSA KTDWBJGUMIZRHU 89.81165752368948 79.0209_370.5;87.045_245.6;97.0638_187.3;109.0659_174.8;154.0742_199.8 5 21 550 550_CNP0173691 0.7910281254725999 0.5763394781213366 InChI=1S/C11H14O4/c1-7(4-5-12)9-6-10(14-3)8(2)11(13)15-9/h4,6,12H,5H2,1-3H3 1256.0;1520.0;708.0;1320.0;1072.0 2 79.0209:C([C])(=[C])c([c])o;87.045:[C]([C]=[C][c]o)[O];97.0638:[C]([C]=C([C])[c][c])[O];109.0659:C([C])(=[C])[c][c][c]O[C];154.0742:[C]([C]=C([C])c([c][c]O[C])o)[O] 210.089208928 CNP0309389 C11H14O4 79.0209:[C5H5O-2H]+;87.045:[C4H4O2+2H]+H+;97.0638:[C6H8O]+H+;109.0659:[C7H8O]+H+;154.0742:[C8H11O3-H]+ UHFFFAOYSA DDLZRFCVVWLJQN 89.51362651115053 79.0209_370.5;87.045_245.6;97.0638_187.3;109.0659_174.8;154.0742_199.8 5 21 550 550_CNP0309389 0.780602516535471 0.5763394781213366 InChI=1S/C11H14O4/c1-4-8(6-12)10-5-9(14-3)7(2)11(13)15-10/h4-5,12H,6H2,1-3H3 1256.0;1520.0;708.0;1320.0;1072.0 2 79.0209:C(=[C])([C][O])[c][c];87.045:C(=[C])([C][O])[c]o;97.0638:[C]([C])=C([C][O])[c][c];109.0659:[C]([C])=[C][c][c][c]O[C];154.0742:[C]([C])=C([C][O])c([c][c]O[C])o 210.089208928 CNP0429666 C11H14O4 79.0209:[C5H5O-2H]+;87.045:[C4H4O2+2H]+H+;97.0638:[C6H8O]+H+;109.0659:[C7H8O]+H+;154.0742:[C8H11O3-H]+ UHFFFAOYSA HTXMLHOTNKOVND 89.51362651115053 79.0209_370.5;87.045_245.6;97.0638_187.3;109.0659_174.8;154.0742_199.8 5 21 550 550_CNP0429666 0.7809752149248134 0.5755827578273811 InChI=1S/C11H14O4/c1-7(12)2-9(13)3-8-4-10(14)6-11(15)5-8/h4-7,12,14-15H,2-3H2,1H3 1584.0;348.0;1684.0;1584.0;1324.0 2 79.0209:[c]([c])[c]c([c])[O];87.045:[C]([C])([C][C]=O)[O];97.0638:[C]([C])[C]C([C][c])=O;109.0659:[C]([C])[C]C([C][c][c])=O;154.0742:[C]([C])([C]C([C][c][c][c][O])=O)[O] 210.089208928 CNP0151252 C11H14O4 79.0209:[C5H3O]+;87.045:[C4H7O2]+;97.0638:[C6H7O+H]+H+;109.0659:[C7H8O]+H+;154.0742:[C8H11O3-H]+ UHFFFAOYSA KDQYSHLJSXYREY 89.39609720708944 79.0209_370.5;87.045_245.6;97.0638_187.3;109.0659_174.8;154.0742_199.8 5 21 550 550_CNP0151252 0.7872270000381644 0.5727419339201472 InChI=1S/C11H14O4/c1-6-8(13-4)5-9(14-10(6)12)11(3)7(2)15-11/h5,7H,1-4H3 1256.0;1520.0;708.0;1432.0;1072.0 2 79.0209:[c]([c])C1([C])[C]O1;87.045:C1([C])([C]O1)[c]o;97.0638:[C]1([C])C([C])([c][c])O1;109.0659:[C]1([C])C([C])([c][c][c])O1;154.0742:[C]1([C])C([C])(c([c][c]O[C])o)O1 210.089208928 CNP0354993 C11H14O4 79.0209:[C5H5O-2H]+;87.045:[C4H4O2+2H]+H+;97.0638:[C6H8O]+H+;109.0659:[C7H7O+H]+H+;154.0742:[C8H11O3-H]+ UHFFFAOYSA GDONSWZDAVWJTK 88.9548773013405 79.0209_370.5;87.045_245.6;97.0638_187.3;109.0659_174.8;154.0742_199.8 5 21 550 550_CNP0354993 0.7818954009941739 0.5727242026974645 InChI=1S/C11H14O4/c1-7(2)15-11(13)8-4-5-9(12)10(6-8)14-3/h4-7,12H,1-3H3 1584.0;348.0;1772.0;1967.0;1224.0 2 79.0209:[c]([c])c([c][c])[O];87.045:[C]([C])([C])O[C]=O;97.0638:[c][c][c][c][c]O[C];109.0659:[C]([C])([C])O[C]c([c])[c];154.0742:[c]([c][c]C(=O)O[C]([C])[C])[c][O] 210.089208928 CNP0266121 C11H14O4 79.0209:[C5H3O]+;87.045:[C4H7O2]+;97.0638:[C6H6O+2H]+H+;109.0659:[C7H9O]+;154.0742:[C8H10O3]+ UHFFFAOYSA LLBXZZOFEUAEOM 88.95212339308841 79.0209_370.5;87.045_245.6;97.0638_187.3;109.0659_174.8;154.0742_199.8 5 21 550 550_CNP0266121 0.780384029530865 0.5724156517843157 InChI=1S/C11H14O4/c1-6-4-8(7(2)12)11(14)9(5-15-3)10(6)13/h4,13-14H,5H2,1-3H3 1584.0;1224.0;1324.0;1584.0;796.0 2 79.0209:C([C])(c([c])[c])=O;87.045:[c]([C]O[C])[c][O];97.0638:[c]([C])[c][c]C([C])=O;109.0659:c([C])([c])[c][c][C]O[C];154.0742:[c]1[c][c]c(c([C]O[C])c1[O])[O] 210.089208928 CNP0136255 C11H14O4 79.0209:[C5H3O]+;87.045:[C4H6O2]+H+;97.0638:[C6H7O+H]+H+;109.0659:[C7H8O]+H+;154.0742:[C8H8O3+H]+H+ UHFFFAOYSA GKRZTNJKOXOWDK 88.90420109685894 79.0209_370.5;87.045_245.6;97.0638_187.3;109.0659_174.8;154.0742_199.8 5 21 550 550_CNP0136255 0.7785836569767812 0.5724156517843157 InChI=1S/C11H14O4/c1-6-4-8(7(2)13)10(14)9(5-12)11(6)15-3/h4,12,14H,5H2,1-3H3 1584.0;1224.0;1324.0;1584.0;796.0 2 79.0209:C([C])(c([c])[c])=O;87.045:[c]([C][O])[c]O[C];97.0638:[c]([C])[c][c]C([C])=O;109.0659:c([C])([c])c([c][C])O[C];154.0742:[c]1[c][c]c(c([C][O])c1O[C])[O] 210.089208928 CNP0436230 C11H14O4 79.0209:[C5H3O]+;87.045:[C4H6O2]+H+;97.0638:[C6H7O+H]+H+;109.0659:[C7H8O]+H+;154.0742:[C8H8O3+H]+H+ UHFFFAOYSA YNXKLYRWHIWRKP 88.90420109685894 79.0209_370.5;87.045_245.6;97.0638_187.3;109.0659_174.8;154.0742_199.8 5 21 550 550_CNP0436230 0.7797146808307116 0.5697388015970154 InChI=1S/C11H14O4/c1-6(2)3-8(13)11-9(14)4-7(12)5-10(11)15/h4-6,12,14-15H,3H2,1-2H3 1224.0;1584.0;908.0;1291.0 2 97.0638:[C]([C])([C])[C]C([c])=O;109.0659:[C]([C])([C])[C]C([c][c])=O;146.9963:[c]1[c]c(c(C([C])=O)c([c]1)[O])[O];154.0742:c1([c]c(c([C][C])c([c]1)[O])[O])[O] 210.089208928 CNP0210081 C11H14O4 97.0638:[C6H9O]+;109.0659:[C7H8O]+H+;146.9963:[C8H5O3-2H]+;154.0742:[C8H7O3+2H]+H+ UHFFFAOYSA VSDWHZGJGWMIRN 88.48844861591947 97.0638_187.3;109.0659_174.8;146.9963_179.0;154.0742_199.8 4 21 550 550_CNP0210081 0.7799795734964632 0.563821650238459 InChI=1S/C11H14O4/c1-7(12)6-15-9-3-4-10(8(2)13)11(14)5-9/h3-5,7,12,14H,6H2,1-2H3 1584.0;1224.0;1684.0;1584.0;796.0 2 79.0209:C([C])(c([c])[c])=O;87.045:[C]([C])([C]O[c])[O];97.0638:[C]([C])[C]Oc([c])[c];109.0659:[c][c]c([c])O[C][C][C];154.0742:[c]1[c]c([c]c([c]1)[O])O[C][C][O] 210.089208928 CNP0177223 C11H14O4 79.0209:[C5H3O]+;87.045:[C4H7O2]+;97.0638:[C6H7O+H]+H+;109.0659:[C7H8O]+H+;154.0742:[C8H8O3+H]+H+ UHFFFAOYSA CDWQIZZNRUUWLN 87.56943179193529 79.0209_370.5;87.045_245.6;97.0638_187.3;109.0659_174.8;154.0742_199.8 5 21 550 550_CNP0177223 0.7764861851825668 0.5628722474129855 InChI=1S/C11H14O4/c1-6(2)15-11(14)10-7(3)4-8(12)5-9(10)13/h4-6,12-13H,1-3H3 1684.0;348.0;1772.0;2067.0;1303.0 2 79.0209:c([C])([c])[c][C]=O;87.045:[C]([C])([C])O[C]=O;97.0638:c([C])([c])[c]c([c])[O];109.0659:[C]([C])([C])O[C][c][c][C];154.0742:c1([C])[c]c([c]c(c1[C][O])[O])[O] 210.089208928 CNP0128246 C11H14O4 79.0209:[C5H4O-H]+;87.045:[C4H7O2]+;97.0638:[C6H6O+2H]+H+;109.0659:[C7H10O-H]+;154.0742:[C8H7O3+2H]+H+ UHFFFAOYSA KOOFBAZCFXMKFF 87.4219761808689 79.0209_370.5;87.045_245.6;97.0638_187.3;109.0659_174.8;154.0742_199.8 5 21 550 550_CNP0128246 0.7755185774252412 0.5585376292758116 InChI=1S/C11H14O4/c1-5-9(13)8(7(3)12)10(14)6(2)11(5)15-4/h13-14H,1-4H3 1784.0;1772.0;1224.0;1584.0;796.0 2 79.0209:c([C])([c])[c]O[C];87.045:[c]([c][c]O[C])[O];97.0638:[c]([C])c([c][C])O[C];109.0659:[c]([C])c(c([C])[c])O[C];154.0742:c1([C])c([c]c([c]c1O[C])[O])[O] 210.089208928 CNP0284915 C11H14O4 79.0209:[C5H5O-2H]+;87.045:[C4H4O2+2H]+H+;97.0638:[C6H9O]+;109.0659:[C7H8O]+H+;154.0742:[C8H8O3+H]+H+ UHFFFAOYSA LJDGXQYSZHLKQZ 86.74874902269434 79.0209_370.5;87.045_245.6;97.0638_187.3;109.0659_174.8;154.0742_199.8 5 21 550 550_CNP0284915 0.7715193589866821 0.5570983743414867 InChI=1S/C11H14O4/c1-6-9(13)4-8(5-15-3)10(7(2)12)11(6)14/h4,13-14H,5H2,1-3H3 1672.0;1324.0;1784.0;1584.0;796.0 2 79.0209:C([C])([c][c][c])=O;87.045:c([C])([c][O])[c][O];97.0638:[c]([C])c([c][c][C])[O];109.0659:[c]([C])[c][c][c][C]O[C];154.0742:c1([c]c([c]c([c]1)[O])[O])[C]O[C] 210.089208928 CNP0181966 C11H14O4 79.0209:[C5H4O-H]+;87.045:[C4H5O2+H]+H+;97.0638:[C6H6O+2H]+H+;109.0659:[C7H8O]+H+;154.0742:[C8H8O3+H]+H+ UHFFFAOYSA CYSPSLPPUJLLND 86.52521248991084 79.0209_370.5;87.045_245.6;97.0638_187.3;109.0659_174.8;154.0742_199.8 5 21 550 550_CNP0181966 0.7719476213040942 0.5530802497640591 InChI=1S/C11H14O4/c1-4-5-8(12)11-7(2)15-10(13)6-9(11)14-3/h4-6,8,12H,1-3H3 1156.0;1156.0;808.0;696.0 2 87.045:c([C])([c][C][O])o;97.0638:[C](=[C])[C]([c][c][C])[O];109.0659:[C]([C])=[C][C]([c][c][C])[O];154.0742:[C]([C])=[C][C]([c]c([C])oc=O)[O] 210.089208928 CNP0111416 C11H14O4 87.045:[C4H5O2+H]+H+;97.0638:[C6H7O+H]+H+;109.0659:[C7H10O-H]+;154.0742:[C8H10O3]+ UHFFFAOYSA XQPQKPDEDMGAPV 85.90114123268663 87.045_245.6;97.0638_187.3;109.0659_174.8;154.0742_199.8 4 21 550 550_CNP0111416 0.771479410245792 0.5504886214528882 InChI=1S/C11H14O4/c1-6-9(14-3)5-8(13)10(7(2)12)11(6)15-4/h5,13H,1-4H3 1584.0;1324.0;1784.0;1967.0;796.0 2 79.0209:C([C])([c][c][c])=O;87.045:[c]([c][c]O[C])[O];97.0638:c([C])([c][c])[c]O[C];109.0659:[c]([C])c([c][C][C])O[C];154.0742:c1([c]c([c]c([c]1)O[C])O[C])[O] 210.089208928 CNP0106120 C11H14O4 79.0209:[C5H3O]+;87.045:[C4H5O2+H]+H+;97.0638:[C6H6O+2H]+H+;109.0659:[C7H9O]+;154.0742:[C8H8O3+H]+H+ UHFFFAOYSA DUTVTRPNMVUOIS 85.49862490765878 79.0209_370.5;87.045_245.6;97.0638_187.3;109.0659_174.8;154.0742_199.8 5 21 550 550_CNP0106120 0.7673983593518385 0.5469788527492895 InChI=1S/C11H14O4/c1-7(12)8-5-9(13-2)11(15-4)10(6-8)14-3/h5-6H,1-4H3 1584.0;1224.0;2067.0;1967.0;808.0 2 79.0209:C([C])([c][c][c])=O;87.045:[c]([c]O[C])O[C];97.0638:[C]([C])[c][c][c]O[C];109.0659:[C]([C])c([c])[c][c]O[C];154.0742:[c]1[c]c(c(c([c]1)O[C])O[C])[O] 210.089208928 CNP0144650 C11H14O4 79.0209:[C5H3O]+;87.045:[C4H6O2]+H+;97.0638:[C6H7O+H]+H+;109.0659:[C7H8O]+H+;154.0742:[C8H8O3+H]+H+ UHFFFAOYSA VUGQIIQFXCXZJU 84.95350846708706 79.0209_370.5;87.045_245.6;97.0638_187.3;109.0659_174.8;154.0742_199.8 5 21 550 550_CNP0144650 0.7659103209746964 0.5461255039912232 InChI=1S/C11H14O4/c1-2-3-8(6-12)10-9(14)4-5-11(10,15)7-13/h2-5,10,12-13,15H,1,6-7H2 696.0;696.0;1256.0;896.0 2 87.045:[C](=[C])[C]([C][O])[O];97.0638:[C](=[C])[C]=C([C][O])[C];109.0659:[C](=[C])[C]=C([C])[C][C]=O;154.0742:[C]1=[C]C([C]([C]=[C])C1([C][O])[O])=O 210.089208928 CNP0400105 C11H14O4 87.045:[C4H6O2]+H+;97.0638:[C6H8O]+H+;109.0659:[C7H6O+2H]+H+;154.0742:[C8H7O3+2H]+H+ UHFFFAOYSA HQFWOVAEQSTYLF 84.82097140358016 87.045_245.6;97.0638_187.3;109.0659_174.8;154.0742_199.8 4 21 550 550_CNP0400105 0.7728833423413514 0.5420592907678401 InChI=1S/C11H14O4/c1-6-10-7(4-12)2-3-8(10)9(5-15-6)11(13)14/h2,5-6,8,10,12H,3-4H2,1H3,(H,13,14) 2120.0;696.0;1044.0;696.0 2 87.045:[C]([C])[C]C(=O)[O];97.0638:[C]1[C]=C([C][O])[C][C]1;109.0659:[C]1([C])[C][C]([C])[C]=[C]O1;154.0742:[C]1([C])[C][C]([C])C(=[C]O1)C(=O)[O] 210.089208928 CNP0075612 C11H14O4 87.045:[C4H4O2+2H]+H+;97.0638:[C6H8O]+H+;109.0659:[C7H8O]+H+;154.0742:[C8H10O3]+ UHFFFAOYSA ZUQOROREPDUUER 84.18943130332698 87.045_245.6;97.0638_187.3;109.0659_174.8;154.0742_199.8 4 21 550 550_CNP0075612 0.7699288971032622 0.5252469091554394 InChI=1S/C11H14O4/c1-4-15-11(13)10-7(2)5-8(14-3)6-9(10)12/h5-6,12H,4H2,1-3H3 1684.0;1324.0;1224.0;1572.0;1224.0 2 79.0209:c([c])([c][c])O[C];87.045:[c]([c][c][O])O[C];97.0638:[c]([C])[c]c([c])O[C];109.0659:c([C])([c]c([c])O[C])[c];154.0742:[C]([C])OC(c([c][C])c([c])[O])=O 210.089208928 CNP0113706 C11H14O4 79.0209:[C5H4O-H]+;87.045:[C4H5O2+H]+H+;97.0638:[C6H8O]+H+;109.0659:[C7H8O]+H+;154.0742:[C8H10O3]+ UHFFFAOYSA PJOOIAZRUIIQMU 81.57823199190562 79.0209_370.5;87.045_245.6;97.0638_187.3;109.0659_174.8;154.0742_199.8 5 21 550 550_CNP0113706 0.7565727689865563 0.5252469091554394 InChI=1S/C11H14O4/c1-4-15-11(14)9-6(2)5-8(12)7(3)10(9)13/h5,12-13H,4H2,1-3H3 1684.0;1324.0;1224.0;1572.0;1224.0 2 79.0209:c([C])([c][c])[c][O];87.045:c([C])([c][O])[c][O];97.0638:[c]([C])[c]c([c][C])[O];109.0659:c([C])([c])[c]c([c][C])[O];154.0742:[C]([C])OC(c(c([C])[c])[c][O])=O 210.089208928 CNP0211443 C11H14O4 79.0209:[C5H4O-H]+;87.045:[C4H5O2+H]+H+;97.0638:[C6H8O]+H+;109.0659:[C7H8O]+H+;154.0742:[C8H10O3]+ UHFFFAOYSA VJLLNFDLMWPNBN 81.57823199190562 79.0209_370.5;87.045_245.6;97.0638_187.3;109.0659_174.8;154.0742_199.8 5 21 550 550_CNP0211443 0.7557793531173012 0.5252469091554394 InChI=1S/C11H14O4/c1-4-15-11(14)10-7(3)6(2)8(12)5-9(10)13/h5,12-13H,4H2,1-3H3 1684.0;1324.0;1224.0;1572.0;1224.0 2 79.0209:[c]([C])[c][c][c][O];87.045:[C]([C])OC([c])=O;97.0638:c([C])([c][C])c([c])[O];109.0659:[c]([C])c([C])[c]c([c])[O];154.0742:[C]([C])OC(c([c][C])c([c])[O])=O 210.089208928 CNP0321188 C11H14O4 79.0209:[C5H4O-H]+;87.045:[C4H5O2+H]+H+;97.0638:[C6H8O]+H+;109.0659:[C7H8O]+H+;154.0742:[C8H10O3]+ UHFFFAOYSA OGNOLMYPLBZLBQ 81.57823199190562 79.0209_370.5;87.045_245.6;97.0638_187.3;109.0659_174.8;154.0742_199.8 5 21 550 550_CNP0321188 0.7558187071724509 0.5230979092285163 InChI=1S/C11H14O4/c1-7(15-2)5-11(14)9-6-8(12)3-4-10(9)13/h3-4,6-7,12-13H,5H2,1-2H3 1584.0;696.0;1784.0;2067.0;1324.0 2 79.0209:[c]([c][c][c])[c][O];87.045:[C]([C][C]=O)O[C];97.0638:[C]([C])[C]C([c][c])=O;109.0659:[C]([C])([C][C][c][c])O[C];154.0742:[C]([C])([C]C([c]c([c])[O])=O)O[C] 210.089208928 CNP0098151 C11H14O4 79.0209:[C5H3O]+;87.045:[C4H6O2]+H+;97.0638:[C6H6O+2H]+H+;109.0659:[C7H10O-H]+;154.0742:[C8H11O3-H]+ UHFFFAOYSA JYCQDCDWBLCDEA 81.24446208001599 79.0209_370.5;87.045_245.6;97.0638_187.3;109.0659_174.8;154.0742_199.8 5 21 550 550_CNP0098151 0.7585412536090993 0.519290746670287 InChI=1S/C11H14O4/c1-5(2)3-7(12)6-4-8(13)10-11(15-10)9(6)14/h3-4,7-8,10-13H,1-2H3 1060.0;960.0;796.0;1044.0 2 87.045:[C]([C])([C]1[C]O1)[O];97.0638:C([C])([C])=[C][C]([C])[O];109.0659:C([C])([C])=[C][C]([C]=[C])[O];154.0742:[C]([C])=[C][C](C(=[C][C][O])[C]=O)[O] 210.089208928 CNP0211567 C11H14O4 87.045:[C4H5O2+H]+H+;97.0638:[C6H9O]+;109.0659:[C7H10O-H]+;154.0742:[C8H9O3]+H+ UHFFFAOYSA MBXKEYXHJAZKBP 80.653156191314 87.045_245.6;97.0638_187.3;109.0659_174.8;154.0742_199.8 4 21 550 550_CNP0211567 0.7620379933078688 0.5191269633515443 InChI=1S/C11H14O4/c1-3-7(2)11(14)15-10-5-8(12)4-9(13)6-10/h4-7,12-13H,3H2,1-2H3 1584.0;708.0;1967.0;2067.0;1324.0 2 79.0209:[c]([c]c([c])[O])[c];87.045:[C]([C])([C])C(=O)[O];97.0638:[C]([C])[C]([C])[C]O[c];109.0659:[C]([C])[C]([C])[C]O[c][c];154.0742:[C]([C])[C]([C])C(=O)O[c][c][c][O] 210.089208928 CNP0134115 C11H14O4 79.0209:[C5H3O]+;87.045:[C4H6O2]+H+;97.0638:[C6H9O]+;109.0659:[C7H10O-H]+;154.0742:[C8H11O3-H]+ UHFFFAOYSA IDVZWPPENPYDCH 80.62771833848727 79.0209_370.5;87.045_245.6;97.0638_187.3;109.0659_174.8;154.0742_199.8 5 21 550 550_CNP0134115 0.7584935512667751 0.5189216687626813 InChI=1S/C11H14O4/c1-13-9-5-4-8(6-10(9)14-2)7-11(12)15-3/h4-6H,7H2,1-3H3 1584.0;1224.0;1672.0;1572.0;1224.0 2 79.0209:c([c])([c])[C][C]=O;87.045:[c]([c]O[C])O[C];97.0638:c([c])([c][c]O[C])[C];109.0659:[c][c]c([c][c]O[C])[C];154.0742:c([c])([c][c]O[C])[C]C(=O)O[C] 210.089208928 CNP0391240 C11H14O4 79.0209:[C5H3O]+;87.045:[C4H6O2]+H+;97.0638:[C6H7O+H]+H+;109.0659:[C7H8O]+H+;154.0742:[C8H10O3]+ UHFFFAOYSA DILOFCBIBDMHAY 80.59583320160206 79.0209_370.5;87.045_245.6;97.0638_187.3;109.0659_174.8;154.0742_199.8 5 21 550 550_CNP0391240 0.7526013219266785 0.5175105987050431 InChI=1S/C11H14O4/c1-6-5-8(12)7(2)10(14-3)9(6)11(13)15-4/h5,12H,1-4H3 1584.0;1772.0;1224.0;1572.0;1224.0 2 79.0209:c([C])([c])[c][C]=O;87.045:[c]([c][c]O[C])[O];97.0638:[c]([C])[c]c([c][C])[O];109.0659:[c]([C])[c]c([c][C])O[C];154.0742:c([C])([c])c([c]O[C])C(=O)O[C] 210.089208928 CNP0306409 C11H14O4 79.0209:[C5H3O]+;87.045:[C4H4O2+2H]+H+;97.0638:[C6H8O]+H+;109.0659:[C7H9O]+;154.0742:[C8H10O3]+ UHFFFAOYSA LPHVUYDIEIQKTA 80.37667417655624 79.0209_370.5;87.045_245.6;97.0638_187.3;109.0659_174.8;154.0742_199.8 5 21 550 550_CNP0306409 0.7508138426242049 0.5172973814578677 InChI=1S/C11H14O4/c1-7-5-8(13-2)6-9(14-3)10(7)11(12)15-4/h5-6H,1-4H3 1584.0;1784.0;1224.0;1572.0;1224.0 2 79.0209:c([C])([c])[c][C]=O;87.045:[c]([c][c]O[C])[O];97.0638:[c]([C])[c]c([c])O[C];109.0659:c([C])([c])[c]c([c])O[C];154.0742:[c]([C])c(c([c])O[C])C(=O)O[C] 210.089208928 CNP0216363 C11H14O4 79.0209:[C5H3O]+;87.045:[C4H4O2+2H]+H+;97.0638:[C6H8O]+H+;109.0659:[C7H8O]+H+;154.0742:[C8H10O3]+ UHFFFAOYSA QCEODMDPMRZZDI 80.34355853941196 79.0209_370.5;87.045_245.6;97.0638_187.3;109.0659_174.8;154.0742_199.8 5 21 550 550_CNP0216363 0.7511307088123534 0.5167883665860276 InChI=1S/C11H14O4/c1-5(2)3-4-6-7(12)9(14)11-10(15-11)8(6)13/h3-4,7,9-12,14H,1-2H3 1144.0;1144.0;696.0;1044.0 2 87.045:[C](=[C])[C]([C][O])[O];97.0638:[C]([C]=[C][C])=[C][C][O];109.0659:[C]([C]=C([C])[C])=[C][C]=O;154.0742:[C]([C]=[C][C])=C([C]([C][O])[O])[C]=O 210.089208928 CNP0206618 C11H14O4 87.045:[C4H5O2+H]+H+;97.0638:[C6H7O+H]+H+;109.0659:[C7H8O]+H+;154.0742:[C8H9O3]+H+ UHFFFAOYSA FZFOYVPJRYSIMY 80.26450137110024 87.045_245.6;97.0638_187.3;109.0659_174.8;154.0742_199.8 4 21 550 550_CNP0206618 0.7613406655508775 0.5167744794128137 InChI=1S/C11H14O4/c1-14-9-5-3-8(4-6-11(12)13)7-10(9)15-2/h3,5,7H,4,6H2,1-2H3,(H,12,13) 1684.0;1224.0;1672.0;1572.0;1224.0 2 79.0209:[C]([C][c][c])[C]=O;87.045:[c]([c]O[C])O[C];97.0638:[c]([c][c][C])[c]O[C];109.0659:[c][c]c([C])[c][c]O[C];154.0742:[C]([C]c([c])[c][c]O[C])C(=O)[O] 210.089208928 CNP0228435 C11H14O4 79.0209:[C5H4O-H]+;87.045:[C4H6O2]+H+;97.0638:[C6H7O+H]+H+;109.0659:[C7H8O]+H+;154.0742:[C8H10O3]+ UHFFFAOYSA LHHKQWQTBCTDQM 80.26234449779285 79.0209_370.5;87.045_245.6;97.0638_187.3;109.0659_174.8;154.0742_199.8 5 21 550 550_CNP0228435 0.7537022736982117 0.5161573822137705 InChI=1S/C11H14O4/c1-3-7-5-8(12)6-9(13)10(7)11(14)15-4-2/h5-6,12-13H,3-4H2,1-2H3 1772.0;1324.0;1224.0;1572.0;1324.0 2 79.0209:[c]([C])[c]c([c])[O];87.045:[C]([C])OC([c])=O;97.0638:[C]([C])[c][c]c([c])[O];109.0659:[C]([C])c([c])[c]c([c])[O];154.0742:[C]([C])[c]c([c][O])C(=O)O[C][C] 210.089208928 CNP0220302 C11H14O4 79.0209:[C5H5O-2H]+;87.045:[C4H5O2+H]+H+;97.0638:[C6H8O]+H+;109.0659:[C7H8O]+H+;154.0742:[C8H11O3-H]+ UHFFFAOYSA BSUZDOWPWFKYMK 80.16650062401156 79.0209_370.5;87.045_245.6;97.0638_187.3;109.0659_174.8;154.0742_199.8 5 21 550 550_CNP0220302 0.7518928778657658 0.5138715009170325 InChI=1S/C11H14O4/c1-13-9-4-5-10(14-2)8(6-9)7-11(12)15-3/h4-6H,7H2,1-3H3 1684.0;1324.0;1672.0;1572.0;1224.0 2 79.0209:[c]([c][c])[c]O[C];87.045:[c][C]C(=O)O[C];97.0638:c([c])([C])c([c])O[C];109.0659:[c]([c])c(c([c])[C])O[C];154.0742:c([c])([C]C(=O)O[C])c([c])O[C] 210.089208928 CNP0223641 C11H14O4 79.0209:[C5H4O-H]+;87.045:[C4H5O2+H]+H+;97.0638:[C6H7O+H]+H+;109.0659:[C7H8O]+H+;154.0742:[C8H10O3]+ UHFFFAOYSA NGFZJWMCFOTWNI 79.81147111030896 79.0209_370.5;87.045_245.6;97.0638_187.3;109.0659_174.8;154.0742_199.8 5 21 550 550_CNP0223641 0.7502762845402742 0.5138715009170325 InChI=1S/C11H14O4/c1-14-9-5-3-8(4-6-11(12)13)10(7-9)15-2/h3,5,7H,4,6H2,1-2H3,(H,12,13) 1684.0;1324.0;1672.0;1572.0;1224.0 2 79.0209:[c]([c])[c][c]O[C];87.045:[C]([C][c])C(=O)[O];97.0638:[c][c]c([C])[c]O[C];109.0659:[c][c]c([C])c([c])O[C];154.0742:[C]([C]c([c])c([c])O[C])C(=O)[O] 210.089208928 CNP0309281 C11H14O4 79.0209:[C5H4O-H]+;87.045:[C4H5O2+H]+H+;97.0638:[C6H7O+H]+H+;109.0659:[C7H8O]+H+;154.0742:[C8H10O3]+ UHFFFAOYSA NVDCWSFMCUWKAL 79.81147111030896 79.0209_370.5;87.045_245.6;97.0638_187.3;109.0659_174.8;154.0742_199.8 5 21 550 550_CNP0309281 0.7529688693144994 0.513551323387855 InChI=1S/C11H14O4/c1-6-5-8(14-3)7(2)10(12)9(6)11(13)15-4/h5,12H,1-4H3 1584.0;1772.0;1672.0;1324.0;1224.0 2 79.0209:c([C])([c])[c][C]=O;87.045:[c]([c][c][O])O[C];97.0638:[c][c]c([c][C])O[C];109.0659:[c]([C])[c]c([c][C])O[C];154.0742:[c]([C])c(c([c][C])[O])C(=O)O[C] 210.089208928 CNP0367835 C11H14O4 79.0209:[C5H3O]+;87.045:[C4H4O2+2H]+H+;97.0638:[C6H7O+H]+H+;109.0659:[C7H10O-H]+;154.0742:[C8H10O3]+ UHFFFAOYSA DYMZNDLKDACCFJ 79.7617430370951 79.0209_370.5;87.045_245.6;97.0638_187.3;109.0659_174.8;154.0742_199.8 5 21 550 550_CNP0367835 0.7488576000919406 0.5084281213047729 InChI=1S/C11H14O4/c1-13-7-9(12)8-4-5-10(14-2)11(6-8)15-3/h4-6H,7H2,1-3H3 1572.0;1224.0;1772.0;1967.0;1224.0 2 79.0209:[c][c]c([c])[C]=O;87.045:[c]([c]O[C])O[C];97.0638:[c][c][c][c][c]O[C];109.0659:[c][c]c([c])[C][C]O[C];154.0742:c([c])([c][c]O[C])C([C]O[C])=O 210.089208928 CNP0167502 C11H14O4 79.0209:[C5H3O]+;87.045:[C4H6O2]+H+;97.0638:[C6H6O+2H]+H+;109.0659:[C7H8O]+H+;154.0742:[C8H10O3]+ UHFFFAOYSA GXAGUZLDOWFBIT 78.96603770158515 79.0209_370.5;87.045_245.6;97.0638_187.3;109.0659_174.8;154.0742_199.8 5 21 550 550_CNP0167502 0.7472970865346585 0.5081570569411026 InChI=1S/C11H14O4/c1-4-15-11(12)8-5-6-9(13-2)10(7-8)14-3/h5-7H,4H2,1-3H3 1584.0;1224.0;1772.0;1967.0;1224.0 2 79.0209:[c][c]c([c])[C]=O;87.045:[c]([c]O[C])O[C];97.0638:[c][c][c][c][c]O[C];109.0659:[C]([C])O[C]c([c][c])[c];154.0742:[C]([C])OC(c([c])[c][c]O[C])=O 210.089208928 CNP0030736 C11H14O4 79.0209:[C5H3O]+;87.045:[C4H6O2]+H+;97.0638:[C6H6O+2H]+H+;109.0659:[C7H8O]+H+;154.0742:[C8H10O3]+ UHFFFAOYSA AYYNUGSDPRDVCH 78.92393759369534 79.0209_370.5;87.045_245.6;97.0638_187.3;109.0659_174.8;154.0742_199.8 5 21 550 550_CNP0030736 0.7477828442692739 0.5074757529955852 InChI=1S/C11H14O4/c1-6-5-8(14-3)7(2)10(15-4)9(6)11(12)13/h5H,1-4H3,(H,12,13) 1584.0;2167.0;1672.0;1324.0;1224.0 2 79.0209:c([C])([c])[c][C]=O;87.045:[c]([c][C][O])O[C];97.0638:[c][c]c([c][C])O[C];109.0659:[c]([C])[c]c([c][C])O[C];154.0742:[c]([C])c(c([c][C])O[C])C(=O)[O] 210.089208928 CNP0127369 C11H14O4 79.0209:[C5H3O]+;87.045:[C4H4O2+2H]+H+;97.0638:[C6H7O+H]+H+;109.0659:[C7H10O-H]+;154.0742:[C8H10O3]+ UHFFFAOYSA AOIYPXVNUDBPRT 78.8181215091918 79.0209_370.5;87.045_245.6;97.0638_187.3;109.0659_174.8;154.0742_199.8 5 21 550 550_CNP0127369 0.7459827941230227 0.5072097625294706 InChI=1S/C11H14O4/c1-3-14-9-6-5-8(11(12)13)7-10(9)15-4-2/h5-7H,3-4H2,1-2H3,(H,12,13) 1584.0;1684.0;1684.0;1584.0;1224.0 2 79.0209:[c][c]c([c])[C]=O;87.045:[C]([C])O[c][c][O];97.0638:[C]([C])Oc([c])[c][c];109.0659:[C]([C])Oc([c])[c][c][c];154.0742:[C]([C])O[c][c]c([c][c])C(=O)[O] 210.089208928 CNP0252178 C11H14O4 79.0209:[C5H2O]+H+;87.045:[C4H5O2+H]+H+;97.0638:[C6H7O+H]+H+;109.0659:[C7H8O]+H+;154.0742:[C8H9O3]+H+ UHFFFAOYSA VVKCVAPLTRZJHH 78.77680944895098 79.0209_370.5;87.045_245.6;97.0638_187.3;109.0659_174.8;154.0742_199.8 5 21 550 550_CNP0252178 0.7464390339873828 0.5055907840289741 InChI=1S/C11H14O4/c1-7(12)3-8-4-9(13-2)11-10(5-8)14-6-15-11/h4-5,7,12H,3,6H2,1-2H3 1772.0;2296.0;1224.0;1584.0;1224.0 2 79.0209:[c]([c][c]O[C])[c];87.045:[c]([c]O[C])O[C];97.0638:[C]([C])([C]c([c])[c])[O];109.0659:[C]([C])[C][c][c][c]O[C];154.0742:[C]([C])([C][c][c]c1[c]O[C]O1)[O] 210.089208928 CNP0199132 C11H14O4 79.0209:[C5H5O-2H]+;87.045:[C4H5O2+H]+H+;97.0638:[C6H9O]+;109.0659:[C7H9O]+;154.0742:[C8H10O3]+ UHFFFAOYSA USHCPOSTWLUKJO 78.5253593187336 79.0209_370.5;87.045_245.6;97.0638_187.3;109.0659_174.8;154.0742_199.8 5 21 550 550_CNP0199132 0.7460661421332269 0.5039948549964632 InChI=1S/C11H14O4/c1-3-4-5-6-8-9(11(2,13)14)7-15-10(8)12/h3-6,13-14H,7H2,1-2H3 1584.0;972.0;1072.0;908.0 2 79.0209:[C]([C])=[C][C][C]=O;87.045:[C]([C])C([C])([O])[O];109.0659:[C]([C])=[C][C]=[C][C][C]=O;154.0742:[C](=[C])C1=C([C]OC1=O)[C]([C])[O] 210.089208928 CNP0108868 C11H14O4 79.0209:[C5H3O]+;87.045:[C4H7O2]+;109.0659:[C7H7O+H]+H+;154.0742:[C8H7O3+2H]+H+ UHFFFAOYSA QDTFECJFZJEECZ 78.27748909505894 79.0209_370.5;87.045_245.6;109.0659_174.8;154.0742_199.8 4 21 550 550_CNP0108868 0.7505126795033208 0.5035446493283938 InChI=1S/C11H14O4/c1-2-3-6-8-7(12)4-5-11(8,15)10(14)9(6)13/h2,7-8,12-13,15H,1,3-5H2 1044.0;1492.0;1408.0;796.0 2 87.045:[C]([C][C][O])[C][O];97.0638:[C](=[C])[C]C([C])=[C][O];109.0659:[C](=[C])[C][C][C][C]([C])[O];154.0742:[C](=[C])[C]C=1[C][C](C(C1[O])=O)[O] 210.089208928 CNP0215751 C11H14O4 87.045:[C4H7O2]+;97.0638:[C6H7O+H]+H+;109.0659:[C7H10O-H]+;154.0742:[C8H8O3+H]+H+ UHFFFAOYSA OUKOEFACJNTSQE 78.20756582317735 87.045_245.6;97.0638_187.3;109.0659_174.8;154.0742_199.8 4 21 550 550_CNP0215751 0.752590619265016 0.4857085614572244 InChI=1S/C11H14O4/c1-13-10(12)8-4-6-9(7-5-8)11(14-2)15-3/h4-7,11H,1-3H3 1584.0;1224.0;1784.0;1684.0;1684.0 2 79.0209:[c][c]c([c])[C]=O;87.045:[C]([c])(O[C])O[C];97.0638:[c]([c])c([c])[C]O[C];109.0659:[c]([c])c([c][c])[C]O[C];154.0742:[c]([c][c][C]=O)[c][C](O[C])O[C] 210.089208928 CNP0426744 C11H14O4 79.0209:[C5H2O]+H+;87.045:[C4H7O2]+;97.0638:[C6H6O+2H]+H+;109.0659:[C7H7O+H]+H+;154.0742:[C8H8O3+H]+H+ UHFFFAOYSA YUTFBICAYRWLGQ 75.43737053250564 79.0209_370.5;87.045_245.6;97.0638_187.3;109.0659_174.8;154.0742_199.8 5 21 550 550_CNP0426744 0.7334939088682103 0.4611840637900375 InChI=1S/C11H14O4/c1-6-8(14-3)5-9(15-4)10(7(2)12)11(6)13/h5,13H,1-4H3 1584.0;1772.0;1784.0;796.0 2 79.0209:C([C])([c][c][c])=O;87.045:[c]([c][c][O])O[C];97.0638:c([C])(c([c])O[C])[c];154.0742:c1([c]c([c]c([c]1)[O])O[C])O[C] 210.089208928 CNP0201827 C11H14O4 79.0209:[C5H3O]+;87.045:[C4H4O2+2H]+H+;97.0638:[C6H6O+2H]+H+;154.0742:[C8H8O3+H]+H+ UHFFFAOYSA AAOFJKLTRKOQTQ 71.62837113563978 79.0209_370.5;87.045_245.6;97.0638_187.3;154.0742_199.8 4 21 550 550_CNP0201827 0.7229604973137246 0.4545580993434822 InChI=1S/C11H14O4/c1-7(12)11-9(14-3)5-8(13-2)6-10(11)15-4/h5-6H,1-4H3 1584.0;1784.0;2067.0;808.0 2 79.0209:C([C])([c][c][c])=O;87.045:[c]([c][c]O[C])[O];97.0638:[C]([C])[c]c([c])O[C];154.0742:c1([c]c([c]c([c]1)O[C])O[C])[O] 210.089208928 CNP0186370 C11H14O4 79.0209:[C5H3O]+;87.045:[C4H4O2+2H]+H+;97.0638:[C6H7O+H]+H+;154.0742:[C8H8O3+H]+H+ UHFFFAOYSA KPZWHZSIXZXDMW 70.5992656704399 79.0209_370.5;87.045_245.6;97.0638_187.3;154.0742_199.8 4 21 550 550_CNP0186370 0.7198507515794017 0.4522746913332789 InChI=1S/C11H14O4/c1-3-4-5-7-9-8(11(13)14-7)6(2)10(12)15-9/h7-9H,2-5H2,1H3 1516.0;1144.0;1539.0;1056.0 2 79.0209:C(=[C])([C][C])[C]=O;87.045:[C]([C])[C]O[C]=O;97.0638:[C]([C])[C][C][C]O[C];154.0742:[C]([C])[C]1[C]([C]([C]=[C])C(=O)O1)[O] 210.089208928 CNP0341725 C11H14O4 79.0209:[C5H4O-H]+;87.045:[C4H5O2+H]+H+;97.0638:[C6H10O-H]+;154.0742:[C8H9O3]+H+ UHFFFAOYSA IYSGHKQBSLXKPO 70.2446202929201 79.0209_370.5;87.045_245.6;97.0638_187.3;154.0742_199.8 4 21 550 550_CNP0341725 0.7263403921916423 0.4477302915602527 InChI=1S/C11H14O4/c1-5-6(2)9(12)7(3)10(13)8(5)11(14)15-4/h12-13H,1-4H3 1324.0;1672.0;1324.0;1224.0 2 87.045:c([C])([c][O])[c][O];97.0638:c([C])([c])c([c][C])[O];109.0659:[c]([C])c([C])c([c][C])[O];154.0742:[c]([C])c(c([c][C])[O])C(=O)O[C] 210.089208928 CNP0219258 C11H14O4 87.045:[C4H5O2+H]+H+;97.0638:[C6H7O+H]+H+;109.0659:[C7H10O-H]+;154.0742:[C8H10O3]+ UHFFFAOYSA DMSHNIHYQFQGGG 69.53881109635769 87.045_245.6;97.0638_187.3;109.0659_174.8;154.0742_199.8 4 21 550 550_CNP0219258 0.7156215433064168 0.4463005632742138 InChI=1S/C11H14O4/c1-7-5-8(13-2)10(11(12)15-4)9(6-7)14-3/h5-6H,1-4H3 1772.0;1224.0;1572.0;1224.0 2 79.0209:[c]([c])[c][c]O[C];97.0638:c([C])([c])[c][c]O[C];109.0659:c([C])([c])[c]c([c])O[C];154.0742:[c]([C])[c]c([c]C(=O)O[C])O[C] 210.089208928 CNP0278939 C11H14O4 79.0209:[C5H5O-2H]+;97.0638:[C6H8O]+H+;109.0659:[C7H8O]+H+;154.0742:[C8H10O3]+ UHFFFAOYSA WBINBYCPVTVQIN 69.31675418603447 79.0209_370.5;97.0638_187.3;109.0659_174.8;154.0742_199.8 4 21 550 550_CNP0278939 0.7156313366286261 0.4442867744990164 InChI=1S/C11H14O4/c1-15-11-9(14)5-8(13)6-3-2-4-7(12)10(6)11/h2-4,8-9,11-14H,5H2,1H3 1672.0;796.0;1672.0;1256.0 2 79.0209:[c][c][c]c([c])[O];87.045:[C]([C])([C]O[C])[O];97.0638:[c]([c][c])[c][C]([C])[O];154.0742:[c]1[c][c]c(c(c1[C][O])[C][O])[O] 210.089208928 CNP0354838 C11H14O4 79.0209:[C5H4O-H]+;87.045:[C4H8O2-H]+;97.0638:[C6H7O+H]+H+;154.0742:[C8H7O3+2H]+H+ UHFFFAOYSA SKOOUDDDHRCSDZ 69.00398446759881 79.0209_370.5;87.045_245.6;97.0638_187.3;154.0742_199.8 4 21 550 550_CNP0354838 0.7193826136971699 0.434925155035807 InChI=1S/C11H14O4/c1-7-9(13-2)5-8(11(12)15-4)6-10(7)14-3/h5-6H,1-4H3 1772.0;1672.0;1572.0;1224.0 2 79.0209:[c]([c])[c][c]O[C];97.0638:[c]([C])c([c][c])O[C];109.0659:[c]([C])c([c][c][c])O[C];154.0742:[c]([C])c([c][c]C(=O)O[C])O[C] 210.089208928 CNP0048610 C11H14O4 79.0209:[C5H5O-2H]+;97.0638:[C6H7O+H]+H+;109.0659:[C7H8O]+H+;154.0742:[C8H10O3]+ UHFFFAOYSA LEYIAQXZHTVTCH 67.54999330443782 79.0209_370.5;97.0638_187.3;109.0659_174.8;154.0742_199.8 4 21 550 550_CNP0048610 0.7095948858866388 0.4273195330951719 InChI=1S/C11H14O4/c1-14-10(12)8-6-4-3-5-7-9-11(13)15-2/h7,9H,4,6,8H2,1-2H3 808.0;348.0;1580.0;1091.0 2 79.0209:C(#[C])[C]=[C][C]=O;87.045:[C]([C])C(=O)O[C];97.0638:[C]([C])[C][C][C]O[C];109.0659:[C](C#[C])[C][C][C]O[C] 210.089208928 CNP0164119 C11H14O4 79.0209:[C5HO+H]+H+;87.045:[C4H7O2]+;97.0638:[C6H9O]+;109.0659:[C7H9O]+ UHFFFAOYSA GBFHKESRQAAWGC 66.36873325263952 79.0209_370.5;87.045_245.6;97.0638_187.3;109.0659_174.8 4 21 550 550_CNP0164119 0.7163576740791399 0.4219457541161231 InChI=1S/C11H14O4/c1-4-15-11(12)10-8(13-2)6-5-7-9(10)14-3/h5-7H,4H2,1-3H3 1772.0;1324.0;1772.0;1224.0 2 79.0209:[c]([c])c([c])O[C];87.045:[C]([C])OC([c])=O;97.0638:[c][c][c]c([c])O[C];154.0742:[C]([C])OC([c]c([c][c])O[C])=O 210.089208928 CNP0317589 C11H14O4 79.0209:[C5H5O-2H]+;87.045:[C4H5O2+H]+H+;97.0638:[C6H6O+2H]+H+;154.0742:[C8H10O3]+ UHFFFAOYSA WWIQFGKXLFJMKM 65.53410980110705 79.0209_370.5;87.045_245.6;97.0638_187.3;154.0742_199.8 4 21 550 550_CNP0317589 0.7045045224770351 0.4215353288091688 InChI=1S/C11H14O4/c1-15-9-4-2-3-6-7(12)5-8(13)11(14)10(6)9/h2-4,7-8,11-14H,5H2,1H3 2020.0;1256.0;1672.0;1224.0 2 79.0209:c([c])([c][c])O[C];87.045:[C][C][C]([C][O])[O];97.0638:[c]([c][c])[c][C]([C])[O];154.0742:[c]([c])c1[C]([C][C]([C]([c]1)[O])[O])[O] 210.089208928 CNP0354840 C11H14O4 79.0209:[C5H4O-H]+;87.045:[C4H4O2+2H]+H+;97.0638:[C6H7O+H]+H+;154.0742:[C8H10O3]+ UHFFFAOYSA UKFNTIAARGWWOP 65.47036497877215 79.0209_370.5;87.045_245.6;97.0638_187.3;154.0742_199.8 4 21 550 550_CNP0354840 0.708282629040184 0.4036972772457842 InChI=1S/C11H14O4/c12-7-10(13)8-15-11(14)6-9-4-2-1-3-5-9/h1-5,10,12-13H,6-8H2 1684.0;1772.0;1784.0;1584.0 2 79.0209:[c]([c])[c][C][C]=O;87.045:[c][C]C(=O)O[C];109.0659:[c]([c])c([c][c])[C][C]=O;154.0742:[c]([c])[c][C]C(=O)O[C][C]([C])[O] 210.089208928 CNP0228786 C11H14O4 79.0209:[C5H4O-H]+;87.045:[C4H4O2+2H]+H+;109.0659:[C7H6O+2H]+H+;154.0742:[C8H9O3]+H+ UHFFFAOYSA CANHRSQDYAGCEB 62.69986469908231 79.0209_370.5;87.045_245.6;109.0659_174.8;154.0742_199.8 4 21 550 550_CNP0228786 0.696693647727499 0.3668190087026208 InChI=1S/C11H14O4/c1-3-6(2)11(15)10-8(13)4-7(12)5-9(10)14/h4-6,12-14H,3H2,1-2H3 1224.0;1584.0;1324.0 2 97.0638:[C]([C])[C]([C])C([c])=O;109.0659:[C]([C])[C]([C])C([c][c])=O;154.0742:[C]([C])[C]([C])C(c([c][O])[c][O])=O 210.089208928 CNP0126175 C11H14O4 97.0638:[C6H9O]+;109.0659:[C7H8O]+H+;154.0742:[C8H11O3-H]+ UHFFFAOYSA ASABIRFQGVWRDC 56.972150943448085 97.0638_187.3;109.0659_174.8;154.0742_199.8 3 21 550 550_CNP0126175 0.679006879633664 0.3520752321334996 InChI=1S/C11H14O4/c12-6-7-14-8-9-15-11(13)10-4-2-1-3-5-10/h1-5,12H,6-9H2 1584.0;820.0;1584.0 2 79.0209:[c]([c])c([c])[C]=O;87.045:[C]([C])O[C][C][O];154.0742:[c]([c])[c]C(=O)O[C][C]O[C][C] 210.089208928 CNP0225671 C11H14O4 79.0209:[C5H3O]+;87.045:[C4H8O2-H]+;154.0742:[C8H9O3]+H+ UHFFFAOYSA DNUPYEDSAQDUSO 54.68223508782398 79.0209_370.5;87.045_245.6;154.0742_199.8 3 21 550 550_CNP0225671 0.6686056812283792 1.0 InChI=1S/C12H22N2O2/c1-8(2)13-5-10-11(6-13)16-7-12(15)14(10)9(3)4/h8-11H,5-7H2,1-4H3 1101.0;1101.0;696.0;796.0;1013.0;1001.0;1463.0;1001.0;1001.0;765.0;1070.0;1001.0;853.0;1056.0;765.0;653.0;753.0 2 59.0498:[C]([C])O[C];72.0444:[C]([C])[N][C]=O;86.0964:[C]([C])([C])N([C])[C];87.0985:[C]([C])([C])N([C])[C];96.082:[C]([C])N1[C][C][C][C]1;98.0959:[C]([C])([C])N([C][C])[C];101.0591:[C]([C])([C])O[C][C]=O;114.0917:[C]([C])([C])[N][C][C]O[C];115.0952:[C]([C])([C])[N][C][C]O[C];126.0915:[C]([C])([C])N1[C][C][C]([C]1)[O];143.1169:[C]([C])([C])[N][C]1[C][N][C][C]1[O];155.1626:[C]([C])([C])N([C][C][N][C]([C])[C])[C];171.1102:[C]([C])N1[C][C]2[C]([C]1)O[C]C([N]2)=O;182.1538:[C]([C])N1[C][C]([C][C]1)N([C]([C])[C])[C]=O;183.1581:[C]([C])([C])N1[C][C]([C]([C]1)[O])[N][C]([C])[C];199.1807:[C]([C])([C])N1[C][C]([C]([C]1)O[C])[N][C]([C])[C];200.1849:[C]([C])([C])N1[C][C]([C]([C]1)O[C])[N][C]([C])[C] 226.168127944 CNP0003770 C12H22N2O2 59.0498:[C3H5O+H]+H+;72.0444:[C3H4NO+H]+H+;86.0964:[C5H11N]+H+;87.0985:[C5H11N+H]+H+;96.082:[C6H10N]+;98.0959:[C6H12N]+;101.0591:[C5H6O2+2H]+H+;114.0917:[C6H12NO]+;115.0952:[C6H12NO]+H+;126.0915:[C7H13NO-H]+;143.1169:[C7H13N2O+H]+H+;155.1626:[C9H19N2]+;171.1102:[C8H12N2O2+2H]+H+;182.1538:[C10H17N2O]+H+;183.1581:[C10H20N2O-H]+;199.1807:[C11H22N2O]+H+;200.1849:[C11H22N2O+H]+H+ UHFFFAOYSA PXFBBACRARGBDY 247.94664088308232 59.0498_11.6;72.0444_27.0;86.0964_999.0;87.0985_78.3;96.082_14.3;98.0959_15.1;101.0591_15.7;114.0917_226.8;115.0952_11.9;126.0915_32.4;143.1169_13.5;155.1626_51.3;171.1102_11.6;182.1538_205.2;183.1581_25.1;199.1807_240.3;200.1849_37.8 17 33 552 552_CNP0003770 0.9392590842705627 0.9993278326165816 InChI=1S/C12H22N2O2/c15-11-7-3-1-5-9-13-12(16)8-4-2-6-10-14-11/h1-10H2,(H,13,16)(H,14,15) 1061.0;753.0;653.0;1061.0;970.0;1170.0;1278.0;610.0;710.0;753.0;1061.0;1213.0;653.0;753.0;653.0;1061.0 2 59.0498:[C]([C])[C][O];69.0703:[C]([C][C][C])[C];72.0444:[C]([C])C(=[N])[O];86.0964:[C]([C][C][C][N])[C];96.082:[C]([C][C][C])[C][C]=[N];98.0959:[C]([C][C][C])[C][C]=[N];109.0648:[C]([C][C][C][N])[C][C]=[N];114.0917:[C]([C][C][C])[C]C(=[N])[O];115.0952:[C]([C][C][C])[C]C(=[N])[O];126.0915:[C]([C][C][C])[C]C(=N[C])[O];143.1169:[C]([C][C][C][N])[C]C(=N[C])[O];154.159:[C][C][C][C]N=[C][C][C][C][C][C];171.1102:[C]([C][C][C]N=C([C])[O])[C]C(=[N])[O];182.1538:[C]([C][C][C]N=C([C][C][C][C][C])[O])[C];183.1581:[C]([C][C][C]N=C([C][C][C][C][C])[O])[C];199.1807:[C]([C][C][C]N=C([C][C][C][C][C][N])[O])[C] 226.168127944 CNP0085830 C12H22N2O2 59.0498:[C3H5O+H]+H+;69.0703:[C5H10-H]+;72.0444:[C3H5NO]+H+;86.0964:[C5H10N+H]+H+;96.082:[C6H9N]+H+;98.0959:[C6H9N+2H]+H+;109.0648:[C6H8N2]+H+;114.0917:[C6H11NO]+H+;115.0952:[C6H11NO+H]+H+;126.0915:[C7H13NO-H]+;143.1169:[C7H13N2O+H]+H+;154.159:[C10H17N+2H]+H+;171.1102:[C8H14N2O2]+H+;182.1538:[C11H21NO-H]+;183.1581:[C11H21NO]+;199.1807:[C11H21N2O+H]+H+ UHFFFAOYSA HERSSAVMHCMYSQ 247.77997923825257 59.0498_11.6;69.0703_15.9;72.0444_27.0;86.0964_999.0;96.082_14.3;98.0959_15.1;109.0648_11.1;114.0917_226.8;115.0952_11.9;126.0915_32.4;143.1169_13.5;154.159_432.0;171.1102_11.6;182.1538_205.2;183.1581_25.1;199.1807_240.3 16 33 552 552_CNP0085830 0.9787702108053871 0.9088500956551224 InChI=1S/C12H22N2O2/c1-5-8(4)10-12(16)13-9(6-7(2)3)11(15)14-10/h7-10H,5-6H2,1-4H3,(H,13,16)(H,14,15) 1466.0;753.0;1058.0;1266.0;1061.0;1466.0;970.0;1170.0;1278.0;696.0;796.0;610.0;710.0;1001.0;1509.0;696.0;448.0;753.0;653.0;1061.0 2 59.0498:[C]([C])[C][O];69.0703:[C]([C])([C])[C][C];72.0444:[C]([C])C(=[N])[O];85.0399:[C]([C])(C(=[N])[O])[N];86.0964:[C]([C])([C])[C][C][N];96.0326:[C]([C])[C](C(=[N])[O])[N];96.082:[C]([C])([C])[C][C][C]=[N];98.0959:[C]([C])([C])[C][C][C]=[N];109.0648:[C]([C])[C]([C])[C]([C]=[N])[N];113.0346:C=1([C]N=C([C]N1)[O])[O];114.0431:C=1([C]N=C([C]N1)[O])[O];114.0917:[C]([C])([C])[C][C]C(=[N])[O];115.0952:[C]([C])([C])[C][C]C(=[N])[O];126.0915:[C]([C])[C]([C])[C]C(=N[C])[O];143.1169:[C]([C])[C]([C])[C](C(=N[C])[O])[N];154.0654:[C]([C])([C])[C]1C(=N[C]C(=N1)[O])[O];171.1102:[C]([C])[C]([C])[C]1C(=N[C]C(=N1)[O])[O];182.1538:[C]([C])[C]([C])[C]C(=N[C][C][C]([C])[C])[O];183.1581:[C]([C])[C]([C])[C]C(=N[C][C][C]([C])[C])[O];199.1807:[C]([C])[C]([C])[C](C(=N[C][C][C]([C])[C])[O])[N] 226.168127944 CNP0166513 C12H22N2O2 59.0498:[C3H4O+2H]+H+;69.0703:[C5H10-H]+;72.0444:[C3H4NO+H]+H+;85.0399:[C3H4N2O]+H+;86.0964:[C5H10N+H]+H+;96.0326:[C4H6N2O-2H]+;96.082:[C6H9N]+H+;98.0959:[C6H9N+2H]+H+;109.0648:[C6H8N2]+H+;113.0346:[C4H4N2O2]+H+;114.0431:[C4H4N2O2+H]+H+;114.0917:[C6H11NO]+H+;115.0952:[C6H11NO+H]+H+;126.0915:[C7H12NO]+;143.1169:[C7H12N2O+2H]+H+;154.0654:[C7H10N2O2]+;171.1102:[C8H13N2O2+H]+H+;182.1538:[C11H21NO-H]+;183.1581:[C11H21NO]+;199.1807:[C11H21N2O+H]+H+ UHFFFAOYSA CCMDAWLYCNFDFN 225.34632828395564 59.0498_11.6;69.0703_15.9;72.0444_27.0;85.0399_23.8;86.0964_999.0;96.0326_16.7;96.082_14.3;98.0959_15.1;109.0648_11.1;113.0346_19.4;114.0431_19.7;114.0917_226.8;115.0952_11.9;126.0915_32.4;143.1169_13.5;154.0654_12.4;171.1102_11.6;182.1538_205.2;183.1581_25.1;199.1807_240.3 20 33 552 552_CNP0166513 1.0 0.8989768910004935 InChI=1S/C12H22N2O2/c1-7(2)5-9-11(15)14-10(6-8(3)4)12(16)13-9/h7-10H,5-6H2,1-4H3,(H,13,16)(H,14,15) 1466.0;753.0;1058.0;1266.0;1061.0;970.0;1170.0;1278.0;696.0;796.0;610.0;710.0;1001.0;1509.0;696.0;448.0;753.0;653.0;1061.0 2 59.0498:[C]([C])[C][O];69.0703:[C]([C])([C])[C][C];72.0444:[C]([C])C(=[N])[O];85.0399:[C]([C])(C(=[N])[O])[N];86.0964:[C]([C])([C])[C][C][N];96.082:[C]([C])([C])[C][C][C]=[N];98.0959:[C]([C])([C])[C][C][C]=[N];109.0648:[C]([C])([C])[C][C]([C]=[N])[N];113.0346:C=1([C]N=C([C]N1)[O])[O];114.0431:C=1([C]N=C([C]N1)[O])[O];114.0917:[C]([C])([C])[C][C]C(=[N])[O];115.0952:[C]([C])([C])[C][C]C(=[N])[O];126.0915:[C]([C])([C])[C][C]C(=N[C])[O];143.1169:[C]([C])([C])[C][C](C(=N[C])[O])[N];154.0654:[C]([C])[C][C]1C(=N[C]C(=N1)[O])[O];171.1102:[C]([C])([C])[C][C]1C(=N[C]C(=N1)[O])[O];182.1538:[C]([C])([C])[C][C]N=C([C][C][C]([C])[C])[O];183.1581:[C]([C])([C])[C][C]N=C([C][C][C]([C])[C])[O];199.1807:[C]([C])([C])[C][C]N=C([C]([C][C]([C])[C])[N])[O] 226.168127944 CNP0165802 C12H22N2O2 59.0498:[C3H4O+2H]+H+;69.0703:[C5H10-H]+;72.0444:[C3H4NO+H]+H+;85.0399:[C3H4N2O]+H+;86.0964:[C5H10N+H]+H+;96.082:[C6H9N]+H+;98.0959:[C6H9N+2H]+H+;109.0648:[C6H8N2]+H+;113.0346:[C4H4N2O2]+H+;114.0431:[C4H4N2O2+H]+H+;114.0917:[C6H11NO]+H+;115.0952:[C6H11NO+H]+H+;126.0915:[C7H12NO]+;143.1169:[C7H12N2O+2H]+H+;154.0654:[C7H10N2O2]+;171.1102:[C8H13N2O2+H]+H+;182.1538:[C11H21NO-H]+;183.1581:[C11H21NO]+;199.1807:[C11H21N2O+H]+H+ UHFFFAOYSA XWYXUMDVQIOAPR 222.8983003550892 59.0498_11.6;69.0703_15.9;72.0444_27.0;85.0399_23.8;86.0964_999.0;96.082_14.3;98.0959_15.1;109.0648_11.1;113.0346_19.4;114.0431_19.7;114.0917_226.8;115.0952_11.9;126.0915_32.4;143.1169_13.5;154.0654_12.4;171.1102_11.6;182.1538_205.2;183.1581_25.1;199.1807_240.3 19 33 552 552_CNP0165802 0.9955778590462268 0.8861670545000171 InChI=1S/C12H22N2O2/c1-5-7(3)9-11(15)14-10(8(4)6-2)12(16)13-9/h7-10H,5-6H2,1-4H3,(H,13,16)(H,14,15) 753.0;1061.0;1466.0;970.0;1170.0;1278.0;696.0;796.0;610.0;710.0;1001.0;1509.0;696.0;448.0;753.0;653.0;1061.0 2 69.0703:[C]([C])[C]([C])[C];86.0964:[C]([C])[C]([C])[C][N];96.0326:[C]([C])[C](C(=[N])[O])[N];96.082:[C]([C])[C]([C])[C][C]=[N];98.0959:[C]([C])[C]([C])[C][C]=[N];109.0648:[C]([C])[C]([C])[C]([C]=[N])[N];113.0346:C=1([C]N=C([C]N1)[O])[O];114.0431:C=1([C]N=C([C]N1)[O])[O];114.0917:[C]([C])[C]([C])[C]C(=[N])[O];115.0952:[C]([C])[C]([C])[C]C(=[N])[O];126.0915:[C]([C])[C]([C])[C]C(=N[C])[O];143.1169:[C]([C])[C]([C])[C](C(=N[C])[O])[N];154.0654:[C]([C])([C])[C]1C(=N[C]C(=N1)[O])[O];171.1102:[C]([C])[C]([C])[C]1C(=N[C]C(=N1)[O])[O];182.1538:[C]([C])[C]([C])[C]N=C([C][C]([C])[C][C])[O];183.1581:[C]([C])[C]([C])[C]N=C([C][C]([C])[C][C])[O];199.1807:[C]([C])[C]([C])[C]N=C([C]([C]([C])[C][C])[N])[O] 226.168127944 CNP0278261 C12H22N2O2 69.0703:[C5H10-H]+;86.0964:[C5H10N+H]+H+;96.0326:[C4H6N2O-2H]+;96.082:[C6H9N]+H+;98.0959:[C6H9N+2H]+H+;109.0648:[C6H8N2]+H+;113.0346:[C4H4N2O2]+H+;114.0431:[C4H4N2O2+H]+H+;114.0917:[C6H11NO]+H+;115.0952:[C6H11NO+H]+H+;126.0915:[C7H12NO]+;143.1169:[C7H12N2O+2H]+H+;154.0654:[C7H10N2O2]+;171.1102:[C8H13N2O2+H]+H+;182.1538:[C11H21NO-H]+;183.1581:[C11H21NO]+;199.1807:[C11H21N2O+H]+H+ UHFFFAOYSA ZRLVJNQOEORYIS 219.72214442453455 69.0703_15.9;86.0964_999.0;96.0326_16.7;96.082_14.3;98.0959_15.1;109.0648_11.1;113.0346_19.4;114.0431_19.7;114.0917_226.8;115.0952_11.9;126.0915_32.4;143.1169_13.5;154.0654_12.4;171.1102_11.6;182.1538_205.2;183.1581_25.1;199.1807_240.3 17 33 552 552_CNP0278261 0.9898404207390666 1.0 InChI=1S/C12H22N2O2/c15-11-7-3-1-5-9-13-12(16)8-4-2-6-10-14-11/h1-10H2,(H,13,16)(H,14,15) 753.0;653.0;753.0;653.0;1061.0;1061.0;1061.0;1786.0;1170.0;610.0;1213.0 2 41.0379:[C]([C])[C];72.0446:[C]([C])C(=[N])[O];83.0838:[C]([C][C][C][N])[C];86.096:[C]([C][C][C][N])[C];91.0526:[C]([C][C][C][N])[C][C];98.0969:[C]([C][C][C])[C][C]=[N];114.0915:[C]([C][C][C])[C]C(=[N])[O];154.1591:[C][C][C][C]N=[C][C][C][C][C][C];182.1531:[C]([C][C][C]N=C([C][C][C][C][C])[O])[C];183.1576:[C]([C][C][C]N=C([C][C][C][C][C])[O])[C];199.1792:[C]([C][C][C]N=C([C][C][C][C][C][N])[O])[C] 226.168127944 CNP0085830 C12H22N2O2 41.0379:[C3H6-H]+;72.0446:[C3H5NO]+H+;83.0838:[C5H10N-H]+;86.096:[C5H10N+H]+H+;91.0526:[C6H7N-2H]+;98.0969:[C6H9N+2H]+H+;114.0915:[C6H11NO]+H+;154.1591:[C10H17N+2H]+H+;182.1531:[C11H21NO-H]+;183.1576:[C11H21NO]+;199.1792:[C11H21N2O+H]+H+ UHFFFAOYSA HERSSAVMHCMYSQ 248.19103938341252 41.0379_53.8;72.0446_71.7;83.0838_55.1;86.096_999.0;91.0526_57.6;98.0969_117.8;114.0915_358.6;154.1591_230.5;182.1531_333.0;183.1576_62.8;199.1792_204.9 11 20 563 563_CNP0085830 0.6861720481844301 0.9935780299749192 InChI=1S/C12H22N2O2/c1-7(2)5-9-11(15)14-10(6-8(3)4)12(16)13-9/h7-10H,5-6H2,1-4H3,(H,13,16)(H,14,15) 796.0;1058.0;1061.0;1061.0;1786.0;1170.0;1409.0;610.0;896.0;696.0;753.0;653.0;1061.0 2 41.0379:[C]([C])[C];72.0446:[C]([C])C(=[N])[O];83.0838:[C]([C])([C])[C][C][N];86.096:[C]([C])([C])[C][C][N];91.0526:[C]([C])([C])[C][C]([C])[N];98.0969:[C]([C])([C])[C][C][C]=[N];101.0579:[C]([C])([C][O])N=[C][O];114.0915:[C]([C])([C])[C][C]C(=[N])[O];115.0556:C=1([C]N=C([C]N1)[O])[O];140.0492:[C]1([C])C(=N[C]([C])C(=N1)[O])[O];182.1531:[C]([C])([C])[C][C]N=C([C][C][C]([C])[C])[O];183.1576:[C]([C])([C])[C][C]N=C([C][C][C]([C])[C])[O];199.1792:[C]([C])([C])[C][C]N=C([C]([C][C]([C])[C])[N])[O] 226.168127944 CNP0165802 C12H22N2O2 41.0379:[C3H6-H]+;72.0446:[C3H4NO+H]+H+;83.0838:[C5H10N-H]+;86.096:[C5H10N+H]+H+;91.0526:[C6H7N-2H]+;98.0969:[C6H9N+2H]+H+;101.0579:[C4H5NO2+H]+H+;114.0915:[C6H11NO]+H+;115.0556:[C4H4N2O2+2H]+H+;140.0492:[C6H8N2O2]+;182.1531:[C11H21NO-H]+;183.1576:[C11H21NO]+;199.1792:[C11H21N2O+H]+H+ UHFFFAOYSA XWYXUMDVQIOAPR 246.59716396799865 41.0379_53.8;72.0446_71.7;83.0838_55.1;86.096_999.0;91.0526_57.6;98.0969_117.8;101.0579_53.8;114.0915_358.6;115.0556_55.1;140.0492_64.0;182.1531_333.0;183.1576_62.8;199.1792_204.9 13 20 563 563_CNP0165802 1.0 0.9935780299749192 InChI=1S/C12H22N2O2/c1-5-8(4)10-12(16)13-9(6-7(2)3)11(15)14-10/h7-10H,5-6H2,1-4H3,(H,13,16)(H,14,15) 796.0;1058.0;1061.0;1061.0;1786.0;1170.0;1409.0;610.0;896.0;696.0;753.0;653.0;1061.0 2 41.0379:[C]([C])[C];72.0446:[C]([C])C(=[N])[O];83.0838:[C]([C])([C])[C][C][N];86.096:[C]([C])([C])[C][C][N];91.0526:[C]([C])[C]([C])[C]([C])[N];98.0969:[C]([C])([C])[C][C][C]=[N];101.0579:[C]([C])([C][O])N=[C][O];114.0915:[C]([C])([C])[C][C]C(=[N])[O];115.0556:C=1([C]N=C([C]N1)[O])[O];140.0492:[C]([C])[C]1C(=N[C]C(=N1)[O])[O];182.1531:[C]([C])[C]([C])[C]C(=N[C][C][C]([C])[C])[O];183.1576:[C]([C])[C]([C])[C]C(=N[C][C][C]([C])[C])[O];199.1792:[C]([C])[C]([C])[C](C(=N[C][C][C]([C])[C])[O])[N] 226.168127944 CNP0166513 C12H22N2O2 41.0379:[C3H6-H]+;72.0446:[C3H4NO+H]+H+;83.0838:[C5H10N-H]+;86.096:[C5H10N+H]+H+;91.0526:[C6H7N-2H]+;98.0969:[C6H9N+2H]+H+;101.0579:[C4H5NO2+H]+H+;114.0915:[C6H11NO]+H+;115.0556:[C4H4N2O2+2H]+H+;140.0492:[C6H8N2O2]+;182.1531:[C11H21NO-H]+;183.1576:[C11H21NO]+;199.1792:[C11H21N2O+H]+H+ UHFFFAOYSA CCMDAWLYCNFDFN 246.59716396799865 41.0379_53.8;72.0446_71.7;83.0838_55.1;86.096_999.0;91.0526_57.6;98.0969_117.8;101.0579_53.8;114.0915_358.6;115.0556_55.1;140.0492_64.0;182.1531_333.0;183.1576_62.8;199.1792_204.9 13 20 563 563_CNP0166513 1.0 0.992359829850611 InChI=1S/C12H22N2O2/c1-8(2)13-5-10-11(6-13)16-7-12(15)14(10)9(3)4/h8-11H,5-7H2,1-4H3 1318.0;1056.0;1101.0;765.0;1058.0;653.0;696.0;1001.0;1013.0;1001.0;665.0;610.0 2 41.0379:[C]([C])[C];72.0446:[C]([C])[N][C]=O;83.0838:[C]([C])([C])[N][C][C];86.096:[C]([C])([C])N([C])[C];98.0969:[C]([C])([C])N([C][C])[C];101.0579:[C]([C])[N]C([C][O])=O;114.0915:[C]([C])([C])[N][C][C]O[C];115.0556:[C]([C])([C])[N]C([C][O])=O;140.0492:[C]12[C][N][C][C]1O[C]C([N]2)=O;182.1531:[C]([C])N1[C][C]([C][C]1)N([C]([C])[C])[C]=O;183.1576:[C]([C])([C])N1[C][C]([C]([C]1)[O])[N][C]([C])[C];199.1792:[C]([C])([C])N1[C][C]([C]([C]1)O[C])[N][C]([C])[C] 226.168127944 CNP0003770 C12H22N2O2 41.0379:[C3H4]+H+;72.0446:[C3H4NO+H]+H+;83.0838:[C5H10N-H]+;86.096:[C5H11N]+H+;98.0969:[C6H12N]+;101.0579:[C4H6NO2]+H+;114.0915:[C6H12NO]+;115.0556:[C5H9NO2]+;140.0492:[C6H8N2O2]+;182.1531:[C10H17N2O]+H+;183.1576:[C10H20N2O-H]+;199.1792:[C11H22N2O]+H+ UHFFFAOYSA PXFBBACRARGBDY 246.29481761296955 41.0379_53.8;72.0446_71.7;83.0838_55.1;86.096_999.0;98.0969_117.8;101.0579_53.8;114.0915_358.6;115.0556_55.1;140.0492_64.0;182.1531_333.0;183.1576_62.8;199.1792_204.9 12 20 563 563_CNP0003770 0.5805634964140075 0.9555604031627613 InChI=1S/C12H22N2O2/c1-5-7(3)9-11(15)14-10(8(4)6-2)12(16)13-9/h7-10H,5-6H2,1-4H3,(H,13,16)(H,14,15) 796.0;753.0;1061.0;653.0;1061.0;1061.0;1786.0;1170.0;610.0;896.0;696.0 2 41.0379:[C]([C])[C];83.0838:[C]([C])[C]([C])[C][N];86.096:[C]([C])[C]([C])[C][N];91.0526:[C]([C])[C]([C])[C]([C])[N];98.0969:[C]([C])[C]([C])[C][C]=[N];114.0915:[C]([C])[C]([C])[C]C(=[N])[O];115.0556:C=1([C]N=C([C]N1)[O])[O];140.0492:[C]([C])[C]1C(=N[C]C(=N1)[O])[O];182.1531:[C]([C])[C]([C])[C]N=C([C][C]([C])[C][C])[O];183.1576:[C]([C])[C]([C])[C]N=C([C][C]([C])[C][C])[O];199.1792:[C]([C])[C]([C])[C]N=C([C]([C]([C])[C][C])[N])[O] 226.168127944 CNP0278261 C12H22N2O2 41.0379:[C3H6-H]+;83.0838:[C5H10N-H]+;86.096:[C5H10N+H]+H+;91.0526:[C6H7N-2H]+;98.0969:[C6H9N+2H]+H+;114.0915:[C6H11NO]+H+;115.0556:[C4H4N2O2+2H]+H+;140.0492:[C6H8N2O2]+;182.1531:[C11H21NO-H]+;183.1576:[C11H21NO]+;199.1792:[C11H21N2O+H]+H+ UHFFFAOYSA ZRLVJNQOEORYIS 237.1615296545984 41.0379_53.8;83.0838_55.1;86.096_999.0;91.0526_57.6;98.0969_117.8;114.0915_358.6;115.0556_55.1;140.0492_64.0;182.1531_333.0;183.1576_62.8;199.1792_204.9 11 20 563 563_CNP0278261 0.9909148273413522 1.0 InChI=1S/C30H40N4O4/c1-19(2)25-29(37)33(5)24(18-22-15-11-8-12-16-22)28(36)32-26(20(3)4)30(38)34(6)23(27(35)31-25)17-21-13-9-7-10-14-21/h7-16,19-20,23-26H,17-18H2,1-6H3,(H,31,35)(H,32,36) 348.0;753.0;653.0;1001.0;1001.0;610.0;710.0;1058.0;1158.0;753.0;753.0;610.0;958.0;1213.0;753.0;653.0;653.0;753.0;610.0;710.0;1834.0;1466.0 2 91.0544:[c]1[c][c][c]c([c]1)[C];103.0545:[c]1[c][c][c]c([c]1)[C][C];105.0697:[c]1[c][c][c]c([c]1)[C][C];113.0349:C([C]N([C])[C]=O)(=[N])[O];114.0422:C([C]N([C])[C]=O)(=[N])[O];114.0913:[C]([C])([C])[C]C([N][C])=O;115.0944:[C]([C])([C])[C]C([N][C])=O;120.0806:[c]1[c][c][c]c([c]1)[C][C][N];121.0838:[c]1[c][c][c]c([c]1)[C][C][N];129.0688:[C]([C])([C])[C]([C]=O)N=[C][O];132.08:[c]1[c][c][c]c([c]1)[C][C][N][C];148.0764:[c]1[c][c][c]c([c]1)[C][C]C(=[N])[O];170.1047:[C]([C])([C])[C]C(N([C])[C]C(=[N])[O])=O;188.1431:[c]1[c][c][c]c([c]1)[C][C][C]=N[C][C]([C])[C];216.1374:[c]1[c][c][c]c([c]1)[C][C]N([C])C([C][C]([C])[C])=O;217.1413:[c]1[c][c][c]c([c]1)[C][C]N([C])C([C][C]([C])[C])=O;233.1649:[c]1[c][c][c]c([c]1)[C][C](C(=N[C][C]([C])[C])[O])[N][C];234.1681:[c]1[c][c][c]c([c]1)[C][C](C(=N[C][C]([C])[C])[O])[N][C];261.1596:[c]1[c][c][c]c([c]1)[C][C](C(=[N])[O])N([C])C([C][C]([C])[C])=O;262.1627:[c]1[c][c][c]c([c]1)[C][C](C(=[N])[O])N([C])C([C][C]([C])[C])=O;263.1658:[c]([c])c([c])[C][C](C(=N[C]([C]([C])[C])C([N][C])=O)[O])[N][C];279.1695:[C]([C])([C])[C]([C]=O)N=C([C]([C])N([C])C([C]([C]([C])[C])[N])=O)[O] 520.30495576 CNP0079429 C30H40N4O4 91.0544:[C7H7]+;103.0545:[C8H8-H]+;105.0697:[C8H8]+H+;113.0349:[C4H5N2O2]+;114.0422:[C4H5N2O2]+H+;114.0913:[C6H11NO]+H+;115.0944:[C6H11NO+H]+H+;120.0806:[C8H8N+H]+H+;121.0838:[C8H8N+2H]+H+;129.0688:[C6H9NO2+H]+H+;132.08:[C9H11N-H]+;148.0764:[C9H9NO]+H+;170.1047:[C8H13N2O2]+H+;188.1431:[C13H15N+2H]+H+;216.1374:[C14H19NO-H]+;217.1413:[C14H19NO]+;233.1649:[C14H20N2O]+H+;234.1681:[C14H20N2O+H]+H+;261.1596:[C15H20N2O2]+H+;262.1627:[C15H20N2O2+H]+H+;263.1658:[C14H21N3O2]+;279.1695:[C14H23N3O3-2H]+ UHFFFAOYSA YJHCFDOTTLDFSM 116.85595444922856 91.0544_6.2;103.0545_3.3;105.0697_10.0;113.0349_6.2;114.0422_5.7;114.0913_18.1;115.0944_4.3;120.0806_337.8;121.0838_31.4;129.0688_2.2;132.08_8.6;148.0764_5.7;170.1047_18.6;188.1431_104.7;216.1374_40.0;217.1413_5.2;233.1649_57.1;234.1681_11.9;261.1596_999.0;262.1627_147.5;263.1658_14.3;279.1695_3.8 22 29 569 569_CNP0079429 1.0 0.980562027870434 InChI=1S/C30H40N4O4/c1-19(2)17-25-28(35)32-16-15-21-11-13-23(14-12-21)38-27(20(3)4)26(30(37)33-25)34-29(36)24(31-5)18-22-9-7-6-8-10-22/h6-16,19-20,24-27,31H,17-18H2,1-5H3,(H,32,35)(H,33,37)(H,34,36) 1061.0;348.0;653.0;753.0;1001.0;1001.0;610.0;710.0;653.0;753.0;970.0;1001.0;1521.0;610.0;958.0;1256.0;665.0;765.0;1113.0;1213.0;2032.0;808.0;708.0;708.0;1478.0;1773.0 2 86.0965:[C]([C])([C])[C][C][N];91.0544:[c]1[c][c][c]c([c]1)[C];103.0545:[c]1[c][c][c]c([c]1)[C][C];105.0697:[c]1[c][c][c]c([c]1)[C][C];113.0349:[C]([C])(C(=[N])[O])N=[C][O];114.0422:[C]([C])(C(=[N])[O])N=[C][O];114.0913:[C]([C])([C])[C][C]C(=[N])[O];115.0944:[C]([C])([C])[C][C]C(=[N])[O];120.0806:[c]1[c][c][c]c([c]1)[C][C][N];121.0838:[c]1[c][c][c]c([c]1)[C][C][N];129.0688:[C]([C])([C])[C]([C]C(=[N])[O])[O];131.0506:[c]1[c]c([c][c]c1O[C])[C]=[C];132.08:[C](=[C])N=[C][C]([C][C]([C])[C])[N];148.0764:[c]1[c][c][c]c([c]1)[C][C]C(=[N])[O];170.1047:[C]([C])([C])[C][C](C(=[N])[O])N=C([C])[O];188.1431:[C]([C])([C])[C]([C]N=C([C]([C])[N][C])[O])[O];216.1374:[c]1[c]c([c][c][c]1)[C]=[C]N=C([C][C][C]([C])[C])[O];217.1413:[c]1[c]c([c][c][c]1)[C]=[C]N=C([C][C][C]([C])[C])[O];233.1649:[c]1[c][c][c]c([c]1)[C][C](C(=N[C][C][C]([C])[C])[O])[N];234.1681:[c]1[c][c][c]c([c]1)[C][C](C(=N[C][C][C]([C])[C])[O])[N];235.1722:[c]([c])c([c][c])[C][C](C(=N[C][C][C]([C])[C])[O])[N][C];261.1596:[c]1[c][c][c]c([c]1)[C][C](C(=N[C][C]([C]([C])[C])[O])[O])[N][C];262.1627:[c]1[c][c][c]c([c]1)[C][C](C(=N[C][C]([C]([C])[C])[O])[O])[N][C];263.1658:[c]1[c][c][c]c([c]1)[C][C](C(=N[C][C]([C]([C])[C])[O])[O])[N][C];279.1695:[c]1[c][c][c]c([c]1)[C][C](C(=N[C]([C]([C]([C])[C])[O])[C][O])[O])[N];335.1266:[c]1[c][c][c]c([c]1)[C][C](C(=N[C]([C]Oc2[c][c]c([c][c]2)[C])[C][O])[O])[N][C] 520.30495576 CNP0309547 C30H40N4O4 86.0965:[C5H10N+H]+H+;91.0544:[C7H7]+;103.0545:[C8H7]+;105.0697:[C8H7+H]+H+;113.0349:[C4H5N2O2]+;114.0422:[C4H5N2O2]+H+;114.0913:[C6H11NO]+H+;115.0944:[C6H11NO+H]+H+;120.0806:[C8H9N]+H+;121.0838:[C8H9N+H]+H+;129.0688:[C6H10NO2]+H+;131.0506:[C9H7O]+;132.08:[C8H10N2-2H]+;148.0764:[C9H9NO]+H+;170.1047:[C8H13N2O2]+H+;188.1431:[C9H17N2O2+2H]+H+;216.1374:[C14H17NO]+H+;217.1413:[C14H17NO+H]+H+;233.1649:[C14H19N2O+H]+H+;234.1681:[C14H19N2O+2H]+H+;235.1722:[C14H21N2O+H]+H+;261.1596:[C15H22N2O2-H]+;262.1627:[C15H22N2O2]+;263.1658:[C15H22N2O2]+H+;279.1695:[C15H20N2O3+2H]+H+;335.1266:[C20H21N2O3-2H]+ UHFFFAOYSA RZPGHGRAYXXUEA 114.58451166347064 86.0965_95.1;91.0544_6.2;103.0545_3.3;105.0697_10.0;113.0349_6.2;114.0422_5.7;114.0913_18.1;115.0944_4.3;120.0806_337.8;121.0838_31.4;129.0688_2.2;131.0506_2.8;132.08_8.6;148.0764_5.7;170.1047_18.6;188.1431_104.7;216.1374_40.0;217.1413_5.2;233.1649_57.1;234.1681_11.9;235.1722_3.1;261.1596_999.0;262.1627_147.5;263.1658_14.3;279.1695_3.8;335.1266_2.0 26 29 569 569_CNP0309547 0.9223014647975809 0.9794977956973694 InChI=1S/C30H40N4O4/c1-6-20(4)25-29(36)32-17-16-21-12-14-23(15-13-21)38-27(19(2)3)26(30(37)33-25)34-28(35)24(31-5)18-22-10-8-7-9-11-22/h7-17,19-20,24-27,31H,6,18H2,1-5H3,(H,32,36)(H,33,37)(H,34,35) 1061.0;348.0;653.0;753.0;1308.0;1408.0;610.0;710.0;653.0;753.0;970.0;1001.0;1521.0;610.0;958.0;1256.0;665.0;765.0;1113.0;1213.0;2032.0;808.0;708.0;708.0;1478.0;1773.0 2 86.0965:[C]([C])[C]([C])[C][N];91.0544:[c]1[c][c][c]c([c]1)[C];103.0545:[c]1[c][c][c]c([c]1)[C][C];105.0697:[c]1[c][c][c]c([c]1)[C][C];113.0349:C([C]N=[C][O])(=N[C])[O];114.0422:C([C]N=[C][O])(=N[C])[O];114.0913:[C]([C])[C]([C])[C]C(=[N])[O];115.0944:[C]([C])[C]([C])[C]C(=[N])[O];120.0806:[c]1[c][c][c]c([c]1)[C][C][N];121.0838:[c]1[c][c][c]c([c]1)[C][C][N];129.0688:[C]([C])([C])[C]([C]C(=[N])[O])[O];131.0506:[c]1[c]c([c][c]c1O[C])[C]=[C];132.08:[C]([C])[C]([C])[C]([C]=N[C]=[C])[N];148.0764:[c]1[c][c][c]c([c]1)[C][C]C(=[N])[O];170.1047:[C]([C])[C]([C])[C](C(=[N])[O])N=C([C])[O];188.1431:[C]([C])([C])[C]([C]N=C([C]([C])[N][C])[O])[O];216.1374:[C]([C])[C]([C])[C]C(=N[C]=[C]c1[c][c][c][c][c]1)[O];217.1413:[C]([C])[C]([C])[C]C(=N[C]=[C]c1[c][c][c][c][c]1)[O];233.1649:[c]1[c][c][c]c([c]1)[C][C](C(=N[C][C][C]([C])[C])[O])[N];234.1681:[c]1[c][c][c]c([c]1)[C][C](C(=N[C][C][C]([C])[C])[O])[N];235.1722:[c]([c])c([c][c])[C][C](C(=N[C][C][C]([C])[C])[O])[N][C];261.1596:[c]1[c][c][c]c([c]1)[C][C](C(=N[C][C]([C]([C])[C])[O])[O])[N][C];262.1627:[c]1[c][c][c]c([c]1)[C][C](C(=N[C][C]([C]([C])[C])[O])[O])[N][C];263.1658:[c]1[c][c][c]c([c]1)[C][C](C(=N[C][C]([C]([C])[C])[O])[O])[N][C];279.1695:[c]1[c][c][c]c([c]1)[C][C](C(=N[C]([C]([C]([C])[C])[O])[C][O])[O])[N];335.1266:[c]1[c][c][c]c([c]1)[C][C](C(=N[C]([C]Oc2[c][c]c([c][c]2)[C])[C][O])[O])[N][C] 520.30495576 CNP0329137 C30H40N4O4 86.0965:[C5H10N+H]+H+;91.0544:[C7H7]+;103.0545:[C8H7]+;105.0697:[C8H7+H]+H+;113.0349:[C4H4N2O2]+H+;114.0422:[C4H4N2O2+H]+H+;114.0913:[C6H11NO]+H+;115.0944:[C6H11NO+H]+H+;120.0806:[C8H9N]+H+;121.0838:[C8H9N+H]+H+;129.0688:[C6H10NO2]+H+;131.0506:[C9H7O]+;132.08:[C8H10N2-2H]+;148.0764:[C9H9NO]+H+;170.1047:[C8H13N2O2]+H+;188.1431:[C9H17N2O2+2H]+H+;216.1374:[C14H17NO]+H+;217.1413:[C14H17NO+H]+H+;233.1649:[C14H19N2O+H]+H+;234.1681:[C14H19N2O+2H]+H+;235.1722:[C14H21N2O+H]+H+;261.1596:[C15H22N2O2-H]+;262.1627:[C15H22N2O2]+;263.1658:[C15H22N2O2]+H+;279.1695:[C15H20N2O3+2H]+H+;335.1266:[C20H21N2O3-2H]+ UHFFFAOYSA VABCJXJBSCOYDW 114.46014979713158 86.0965_95.1;91.0544_6.2;103.0545_3.3;105.0697_10.0;113.0349_6.2;114.0422_5.7;114.0913_18.1;115.0944_4.3;120.0806_337.8;121.0838_31.4;129.0688_2.2;131.0506_2.8;132.08_8.6;148.0764_5.7;170.1047_18.6;188.1431_104.7;216.1374_40.0;217.1413_5.2;233.1649_57.1;234.1681_11.9;235.1722_3.1;261.1596_999.0;262.1627_147.5;263.1658_14.3;279.1695_3.8;335.1266_2.0 26 29 569 569_CNP0329137 0.9217547194713248 0.9757703943891468 InChI=1S/C30H40N4O4/c1-6-20(4)25(31-5)29(36)34-26-27(22-10-8-7-9-11-22)38-23-14-12-21(13-15-23)16-17-32-28(35)24(18-19(2)3)33-30(26)37/h7-17,19-20,24-27,31H,6,18H2,1-5H3,(H,32,35)(H,33,37)(H,34,36) 653.0;753.0;708.0;665.0;1113.0;1001.0;1001.0;610.0;653.0;1113.0;1013.0;1168.0;1001.0;1521.0;1070.0;958.0;1256.0;665.0;765.0;1113.0;1213.0;2032.0;808.0;708.0;708.0;1158.0;653.0 2 86.0965:[C]([C])[C]([C])[C][N];87.0984:[C]([C])[C]([C])[C][N];91.0544:[c]1[c][c][c]c([c]1)[C];103.0545:[c]1[c]c([c][c][c]1)[C]=[C];105.0697:[c]1[c][c][c]c([c]1)[C][C];113.0349:[C]([C])(C(=[N])[O])N=[C][O];114.0422:[C]([C])(C(=[N])[O])N=[C][O];114.0913:[C]([C])([C])[C][C]C(=[N])[O];115.0944:[C]([C])[C](C(=[N])[O])[N][C];120.0806:[C](=[C])N=[C][C][C][C]([C])[C];121.0838:[C](=[C])N=[C][C][C][C]([C])[C];129.0688:[c]1[c]c([c][c][c]1)[C]=[C]N=[C];131.0506:[c]1[c]c([c][c]c1O[C])[C]=[C];132.08:[C](=[C])N=[C][C]([C][C]([C])[C])[N];148.0764:[c]1[c][c][c]c([c]1)[C][C]C(=[N])[O];170.1047:[C]([C])([C])[C][C](C(=[N])[O])N=C([C])[O];188.1431:[C]([C])[C]([C])[C](C(=N[C][C][O])[O])[N][C];216.1374:[c]1[c]c([c][c][c]1)[C]=[C]N=C([C][C][C]([C])[C])[O];217.1413:[c]1[c]c([c][c][c]1)[C]=[C]N=C([C][C][C]([C])[C])[O];233.1649:[C]([C])[C]([C])[C](C(=N[C][C]c1[c][c][c][c][c]1)[O])[N];234.1681:[C]([C])[C]([C])[C](C(=N[C][C]c1[c][c][c][c][c]1)[O])[N];235.1722:[C]([C])[C]([C])[C](C(=N[C][C]c([c][c])[c][c])[O])[N][C];261.1596:[C]([C])[C]([C])[C](C(=N[C][C](c1[c][c][c][c][c]1)[O])[O])[N][C];262.1627:[C]([C])[C]([C])[C](C(=N[C][C](c1[c][c][c][c][c]1)[O])[O])[N][C];263.1658:[C]([C])[C]([C])[C](C(=N[C][C](c1[c][c][c][c][c]1)[O])[O])[N][C];279.1695:[C]([C])[C]([C])[C]C(=N[C]C(=N[C]([C][C]([C])[C])C(=[N])[O])[O])[O];335.1266:[c]1[c][c][c]c([c]1)[C]2[C]C(=N[C]([C])C(=N[C]=[C]c3[c][c]c([c][c]3)O2)[O])[O] 520.30495576 CNP0242349 C30H40N4O4 86.0965:[C5H11N]+H+;87.0984:[C5H11N+H]+H+;91.0544:[C7H6]+H+;103.0545:[C8H6]+H+;105.0697:[C8H7+H]+H+;113.0349:[C4H5N2O2]+;114.0422:[C4H5N2O2]+H+;114.0913:[C6H11NO]+H+;115.0944:[C5H10N2O]+H+;120.0806:[C8H11N-H]+;121.0838:[C8H11N]+;129.0688:[C9H5N+H]+H+;131.0506:[C9H7O]+;132.08:[C8H10N2-2H]+;148.0764:[C9H8NO+H]+H+;170.1047:[C8H13N2O2]+H+;188.1431:[C9H17N2O2+2H]+H+;216.1374:[C14H17NO]+H+;217.1413:[C14H17NO+H]+H+;233.1649:[C14H19N2O+H]+H+;234.1681:[C14H19N2O+2H]+H+;235.1722:[C14H21N2O+H]+H+;261.1596:[C15H22N2O2-H]+;262.1627:[C15H22N2O2]+;263.1658:[C15H22N2O2]+H+;279.1695:[C14H23N3O3-2H]+;335.1266:[C20H18N2O3]+H+ UHFFFAOYSA IEXIITHULMXRDC 114.02458075964392 86.0965_95.1;87.0984_4.6;91.0544_6.2;103.0545_3.3;105.0697_10.0;113.0349_6.2;114.0422_5.7;114.0913_18.1;115.0944_4.3;120.0806_337.8;121.0838_31.4;129.0688_2.2;131.0506_2.8;132.08_8.6;148.0764_5.7;170.1047_18.6;188.1431_104.7;216.1374_40.0;217.1413_5.2;233.1649_57.1;234.1681_11.9;235.1722_3.1;261.1596_999.0;262.1627_147.5;263.1658_14.3;279.1695_3.8;335.1266_2.0 27 29 569 569_CNP0242349 0.9268711834278139 0.974037833056652 InChI=1S/C30H40N4O4/c1-19(2)18-24-28(35)31-17-16-21-12-14-23(15-13-21)38-27(22-10-8-7-9-11-22)25(29(36)32-24)33-30(37)26(20(3)4)34(5)6/h7-17,19-20,24-27H,18H2,1-6H3,(H,31,35)(H,32,36)(H,33,37) 653.0;753.0;708.0;665.0;1113.0;1001.0;1001.0;610.0;710.0;1113.0;1013.0;1168.0;1001.0;1521.0;1070.0;958.0;1256.0;665.0;765.0;1113.0;1213.0;2032.0;808.0;708.0;708.0;1465.0;653.0 2 86.0965:[C]([C])([C])[C][N][C];87.0984:[C]([C])([C])[C][N][C];91.0544:[c]1[c][c][c]c([c]1)[C];103.0545:[c]1[c]c([c][c][c]1)[C]=[C];105.0697:[c]1[c][c][c]c([c]1)[C][C];113.0349:[C]([C])(C(=[N])[O])N=[C][O];114.0422:[C]([C])(C(=[N])[O])N=[C][O];114.0913:[C]([C])([C])[C][C]C(=[N])[O];115.0944:[C]([C])([C])[C][C]C(=[N])[O];120.0806:[C](=[C])N=[C][C][C][C]([C])[C];121.0838:[C](=[C])N=[C][C][C][C]([C])[C];129.0688:[c]1[c]c([c][c][c]1)[C]=[C]N=[C];131.0506:[c]1[c]c([c][c]c1O[C])[C]=[C];132.08:[C](=[C])N=[C][C]([C][C]([C])[C])[N];148.0764:[c]1[c][c][c]c([c]1)[C][C]C(=[N])[O];170.1047:[C]([C])([C])[C][C](C(=[N])[O])N=C([C])[O];188.1431:[C]([C])([C])[C](C(=N[C][C][O])[O])N([C])[C];216.1374:[c]1[c]c([c][c][c]1)[C]=[C]N=C([C][C][C]([C])[C])[O];217.1413:[c]1[c]c([c][c][c]1)[C]=[C]N=C([C][C][C]([C])[C])[O];233.1649:[c]1[c][c][c]c([c]1)[C][C]N=C([C]([C]([C])[C])[N][C])[O];234.1681:[c]1[c][c][c]c([c]1)[C][C]N=C([C]([C]([C])[C])[N][C])[O];235.1722:[c]([c])c([c][c])[C][C]N=C([C]([C]([C])[C])N([C])[C])[O];261.1596:[c]1[c][c][c]c([c]1)[C]([C]N=C([C]([C]([C])[C])N([C])[C])[O])[O];262.1627:[c]1[c][c][c]c([c]1)[C]([C]N=C([C]([C]([C])[C])N([C])[C])[O])[O];263.1658:[c]1[c][c][c]c([c]1)[C]([C]N=C([C]([C]([C])[C])N([C])[C])[O])[O];279.1695:[C]([C])([C])[C][C](C(=N[C])[O])N=C([C]N=C([C][C]([C])[C])[O])[O];335.1266:[c]1[c][c][c]c([c]1)[C]2[C]C(=N[C]([C])C(=N[C]=[C]c3[c][c]c([c][c]3)O2)[O])[O] 520.30495576 CNP0157956 C30H40N4O4 86.0965:[C5H11N]+H+;87.0984:[C5H11N+H]+H+;91.0544:[C7H6]+H+;103.0545:[C8H6]+H+;105.0697:[C8H7+H]+H+;113.0349:[C4H5N2O2]+;114.0422:[C4H5N2O2]+H+;114.0913:[C6H11NO]+H+;115.0944:[C6H11NO+H]+H+;120.0806:[C8H11N-H]+;121.0838:[C8H11N]+;129.0688:[C9H5N+H]+H+;131.0506:[C9H7O]+;132.08:[C8H10N2-2H]+;148.0764:[C9H8NO+H]+H+;170.1047:[C8H13N2O2]+H+;188.1431:[C9H17N2O2+2H]+H+;216.1374:[C14H17NO]+H+;217.1413:[C14H17NO+H]+H+;233.1649:[C14H19N2O+H]+H+;234.1681:[C14H19N2O+2H]+H+;235.1722:[C14H21N2O+H]+H+;261.1596:[C15H22N2O2-H]+;262.1627:[C15H22N2O2]+;263.1658:[C15H22N2O2]+H+;279.1695:[C14H23N3O3-2H]+;335.1266:[C20H18N2O3]+H+ UHFFFAOYSA UHXALLLKQMDBPR 113.82212065149344 86.0965_95.1;87.0984_4.6;91.0544_6.2;103.0545_3.3;105.0697_10.0;113.0349_6.2;114.0422_5.7;114.0913_18.1;115.0944_4.3;120.0806_337.8;121.0838_31.4;129.0688_2.2;131.0506_2.8;132.08_8.6;148.0764_5.7;170.1047_18.6;188.1431_104.7;216.1374_40.0;217.1413_5.2;233.1649_57.1;234.1681_11.9;235.1722_3.1;261.1596_999.0;262.1627_147.5;263.1658_14.3;279.1695_3.8;335.1266_2.0 27 29 569 569_CNP0157956 0.9251996645044802 0.9000383300202661 InChI=1S/C29H44O8/c1-16-25(32)22(30)13-24(36-16)37-18-4-8-26(2)20-5-9-27(3)19(17-12-23(31)35-15-17)7-11-29(27,34)21(20)6-10-28(26,33)14-18/h12,16,18-22,24-25,30,32-34H,4-11,13-15H2,1-3H3 908.0;808.0;360.0;360.0;1056.0;1516.0;1616.0;1392.0;1492.0;1244.0;1144.0;1044.0;796.0;696.0;696.0;1392.0 2 114.0422:[C]1([C][C]O[C][C]1[O])[O];120.0806:[C]([C])([C]([C]([C])[O])[O])[O];132.08:[C]1([C])[C]([C]([C][C]O1)[O])[O];148.0764:[C]1([C])[C]([C]([C][C](O1)[O])[O])[O];170.1047:[C]1([C])[C]([C][C][C](O1)O[C]([C])[C])[O];188.1431:[C][C][C]([C])O[C][C][C]([C]([C][C])[O])[O];189.1464:[C][C][C]([C])O[C][C][C]([C]([C][C])[O])[O];216.1374:[C]([C][C]O[C]1[C][C]([C]([C]([C])O1)[O])[O])[C][C];217.1413:[C]([C][C]O[C]1[C][C]([C]([C]([C])O1)[O])[O])[C][C];233.1649:[C]1[C][C]2[C]([C][C][C]([C]2[C])[O])C3([C][C][C]C13[C])[O];234.1681:[C]1[C][C]2[C]([C][C][C]([C]2[C])[O])C3([C][C][C]C13[C])[O];235.1722:[C]1[C][C]2[C]([C][C][C]([C]2[C])[O])C3([C][C][C]C13[C])[O];261.1596:[C]1[C][C][C]([C][C])C2([C][C][C](C3=[C]C(=O)O[C]3)C12[C])[O];262.1627:[C]1[C][C][C]([C][C])C2([C][C][C](C3=[C]C(=O)O[C]3)C12[C])[O];263.1658:[C]1[C][C][C]([C][C])C2([C][C][C](C3=[C]C(=O)O[C]3)C12[C])[O];279.1695:[C]([C][C]C1([C][C][C](C2=[C]C(=O)O[C]2)C1([C])[C])[O])[C]([C])[O] 520.303618368 CNP0280723 C29H44O8 114.0422:[C5H8O3-2H]+;120.0806:[C5H10O3+H]+H+;132.08:[C6H11O3]+H+;148.0764:[C6H11O4]+H+;170.1047:[C9H14O3]+;188.1431:[C10H18O3+H]+H+;189.1464:[C10H18O3+2H]+H+;216.1374:[C11H19O4]+H+;217.1413:[C11H19O4+H]+H+;233.1649:[C15H23O2-2H]+;234.1681:[C15H23O2-H]+;235.1722:[C15H23O2]+;261.1596:[C16H22O3-H]+;262.1627:[C16H22O3]+;263.1658:[C16H22O3]+H+;279.1695:[C16H22O4]+H+ UHFFFAOYSA ZHLSFKRYXVZYFT 105.17483809540796 114.0422_5.7;120.0806_337.8;132.08_8.6;148.0764_5.7;170.1047_18.6;188.1431_104.7;189.1464_7.6;216.1374_40.0;217.1413_5.2;233.1649_57.1;234.1681_11.9;235.1722_3.1;261.1596_999.0;262.1627_147.5;263.1658_14.3;279.1695_3.8 16 29 569 569_CNP0280723 0.8502351220262946 0.8952756706938815 InChI=1S/C29H44O8/c1-18-16-17-24(34-5)23(33-4)15-11-10-14-22(21-12-8-7-9-13-21)36-28(31)20(3)29(32)27(35-6)25(30)19(2)26(18)37-29/h7-9,12-13,16-20,22-27,30,32H,10-11,14-15H2,1-6H3 708.0;808.0;708.0;1539.0;1668.0;708.0;1056.0;1244.0;1520.0;696.0;696.0;808.0;708.0;708.0;796.0;696.0;696.0;696.0 2 91.0544:[c]1[c][c][c]c([c]1)[C];103.0545:[c]1[c][c][c]c([c]1)[C][C];105.0697:[c]1[c][c][c]c([c]1)[C][C];131.0506:[c]1[c][c][c]c([c]1)[C]([C])O[C];132.08:[C]([C])[C]([C]([C][O])O[C])[O];148.0764:[c]1[c][c][c]c([c]1)[C]([C][C][C])[O];170.1047:[C]([C])[C]1[C]([C])[C][C]([C]([O])O1)O[C];188.1431:[C]([C][C][C]OC([C][C])=O)[C][C]O[C];189.1464:[C]([C][C][C][O])[C][C]([C]([C])O[C])O[C];216.1374:[C]([C])[C]1[C]([C])[C]([C](C([C][C])([O])O1)O[C])[O];217.1413:[C]([C])[C]1[C]([C])[C]([C](C([C][C])([O])O1)O[C])[O];233.1649:[c]1[c][c][c]c([c]1)[C][C][C][C][C][C]([C]O[C])O[C];234.1681:[c]1[c][c][c]c([c]1)[C][C][C][C][C][C]([C]O[C])O[C];235.1722:[c]1[c][c][c]c([c]1)[C][C][C][C][C][C]([C]O[C])O[C];261.1596:[c]1[c][c][c]c([c]1)[C]([C][C][C][C][C]O[C])OC([C][C])=O;262.1627:[c]1[c][c][c]c([c]1)[C]([C][C][C][C][C]O[C])OC([C][C])=O;263.1658:[c]1[c][c][c]c([c]1)[C]([C][C][C][C][C]O[C])OC([C][C])=O;279.1695:[c]1[c][c][c]c([c]1)[C]([C][C][C][C][C]([C]O[C])O[C])O[C]=O 520.3036183679999 CNP0191880 C29H44O8 91.0544:[C7H6]+H+;103.0545:[C8H8-H]+;105.0697:[C8H8]+H+;131.0506:[C9H8O-H]+;132.08:[C6H11O3]+H+;148.0764:[C10H12O]+;170.1047:[C9H14O3]+;188.1431:[C10H17O3+2H]+H+;189.1464:[C10H18O3+2H]+H+;216.1374:[C11H20O4]+;217.1413:[C11H20O4]+H+;233.1649:[C15H22O2-H]+;234.1681:[C15H22O2]+;235.1722:[C15H22O2]+H+;261.1596:[C16H22O3-H]+;262.1627:[C16H22O3]+;263.1658:[C16H22O3]+H+;279.1695:[C16H22O4]+H+ UHFFFAOYSA WPMGNXPRKGXGBO 104.61829299410677 91.0544_6.2;103.0545_3.3;105.0697_10.0;131.0506_2.8;132.08_8.6;148.0764_5.7;170.1047_18.6;188.1431_104.7;189.1464_7.6;216.1374_40.0;217.1413_5.2;233.1649_57.1;234.1681_11.9;235.1722_3.1;261.1596_999.0;262.1627_147.5;263.1658_14.3;279.1695_3.8 18 29 569 569_CNP0191880 0.8637661563719885 0.8407951536470674 InChI=1S/C29H44O8/c1-15-26(33)22(30)13-25(36-15)37-18-11-17-4-5-21-20(28(17,3)23(31)12-18)6-8-27(2)19(7-9-29(21,27)34)16-10-24(32)35-14-16/h10,15,17-23,25-26,30-31,33-34H,4-9,11-14H2,1-3H3 908.0;808.0;360.0;360.0;1056.0;1392.0;1492.0;1256.0;1516.0;1492.0;796.0;696.0;696.0;1392.0 2 114.0422:[C]1([C][C]O[C][C]1[O])[O];120.0806:[C]([C])([C]([C]([C])[O])[O])[O];132.08:[C]1([C])[C]([C]([C][C]O1)[O])[O];148.0764:[C]1([C])[C]([C]([C][C](O1)[O])[O])[O];170.1047:[C]1([C])[C]([C][C][C](O1)O[C]([C])[C])[O];216.1374:[C]1([C])[C]([C]([C][C](O1)O[C]([C][C][C])[C])[O])[O];217.1413:[C]1([C])[C]([C]([C][C](O1)O[C]([C][C][C])[C])[O])[O];233.1649:[C]1[C][C][C]([C])[C]2[C][C][C](C3=[C]C(=O)O[C]3)C12[C];234.1681:[C]1[C][C][C]([C])C2([C][C][C](C(=[C][C]=O)[C])C12[C])[O];235.1722:[C]1[C][C]([C])C([C])([C]2[C][C][C]([C])[C]([C]12)[O])[C]([C])[O];261.1596:[C]([C])[C]1[C][C][C]C2([C])[C]([C][C]C12[O])C3=[C]C(=O)O[C]3;262.1627:[C]([C])[C]1[C][C][C]C2([C])[C]([C][C]C12[O])C3=[C]C(=O)O[C]3;263.1658:[C]([C])[C]1[C][C][C]C2([C])[C]([C][C]C12[O])C3=[C]C(=O)O[C]3;279.1695:[C]([C][C][C]([C])[C][O])C1([C])[C]([C][C][C]1[O])C2=[C]C(=O)O[C]2 520.3036183679999 CNP0345948 C29H44O8 114.0422:[C5H8O3-2H]+;120.0806:[C5H10O3+H]+H+;132.08:[C6H11O3]+H+;148.0764:[C6H11O4]+H+;170.1047:[C9H14O3]+;216.1374:[C11H19O4]+H+;217.1413:[C11H19O4+H]+H+;233.1649:[C15H18O2+2H]+H+;234.1681:[C15H20O2+H]+H+;235.1722:[C15H24O2-H]+;261.1596:[C16H22O3-H]+;262.1627:[C16H22O3]+;263.1658:[C16H22O3]+H+;279.1695:[C16H22O4]+H+ UHFFFAOYSA TWYWVFKLDXGLSS 98.25192017571383 114.0422_5.7;120.0806_337.8;132.08_8.6;148.0764_5.7;170.1047_18.6;216.1374_40.0;217.1413_5.2;233.1649_57.1;234.1681_11.9;235.1722_3.1;261.1596_999.0;262.1627_147.5;263.1658_14.3;279.1695_3.8 14 29 569 569_CNP0345948 0.8197991601991771 0.825467920831709 InChI=1S/C30H40N4O4/c1-7-20(4)26(34(5)6)30(37)33-25-27(22-11-9-8-10-12-22)38-23-15-13-21(14-16-23)17-18-31-28(35)24(19(2)3)32-29(25)36/h8-20,24-27H,7H2,1-6H3,(H,31,35)(H,32,36)(H,33,37) 696.0;796.0;708.0;665.0;1113.0;1308.0;1408.0;610.0;710.0;1521.0;1321.0;961.0;1001.0;1070.0;796.0;973.0;1013.0;1156.0;1256.0;1932.0;1013.0;1013.0;1113.0;1465.0;961.0 2 86.0965:[C]([C])[C]N([C])[C];87.0984:[C]([C])[C]N([C])[C];91.0544:[c]1[c][c][c]c([c]1)[C];103.0545:[c]1[c]c([c][c][c]1)[C]=[C];105.0697:[c]1[c][c][c]c([c]1)[C][C];113.0349:C([C]N=[C][O])(=N[C])[O];114.0422:C([C]N=[C][O])(=N[C])[O];114.0913:[C]([C])[C]([C])[C]C(=[N])[O];115.0944:[C]([C])[C]([C])[C]C(=[N])[O];120.0806:[c]1[c][c][c]c([c]1)[C][C][N];121.0838:[C](=[C])N=[C][C]([C]([C])[C])[N];129.0688:[C]([C])([C])[C]([C][O])N=[C][O];131.0506:[c]1[c]c([c][c]c1O[C])[C]=[C];148.0764:[c]1[c][c][c]c([c]1)[C][C]C(=[N])[O];170.1047:[C](=[C])N=C([C]([C]([C])[C])N=[C][O])[O];216.1374:[c]1[c]c([c][c][c]1)[C]=[C]N=C([C]([C]([C])[C])[N])[O];217.1413:[C]([C])[C]([C])[C]C(=N[C][C]c1[c][c][c][c][c]1)[O];233.1649:[c]1[c][c][c]c([c]1)[C][C]N=C([C]([C][C])N([C])[C])[O];234.1681:[c]1[c][c][c]c([c]1)[C][C]N=C([C]([C][C])N([C])[C])[O];235.1722:[C]([C])[C]([C])[C](C(=N[C][C]c([c][c])[c])[O])N([C])[C];261.1596:[C]([C])[C]([C])[C](C(=N[C][C](c1[c][c][c][c][c]1)[O])[O])[N][C];262.1627:[C]([C])[C]([C])[C](C(=N[C][C](c1[c][c][c][c][c]1)[O])[O])[N][C];263.1658:[C]([C])[C]([C])[C](C(=N[C][C](c1[c][c][c][c][c]1)[O])[O])[N][C];279.1695:[C]([C])[C]([C])[C]C(=N[C]C(=N[C]([C]([C])[C])C(=N[C])[O])[O])[O];335.1266:[c]1[c][c][c]c([c]1)[C]2[C](C(=N[C]C(=N[C]=[C]c3[c][c]c([c][c]3)O2)[O])[O])[N] 520.30495576 CNP0153207 C30H40N4O4 86.0965:[C5H11N]+H+;87.0984:[C5H11N+H]+H+;91.0544:[C7H6]+H+;103.0545:[C8H6]+H+;105.0697:[C8H7+H]+H+;113.0349:[C4H4N2O2]+H+;114.0422:[C4H4N2O2+H]+H+;114.0913:[C6H11NO]+H+;115.0944:[C6H11NO+H]+H+;120.0806:[C8H7N+2H]+H+;121.0838:[C7H8N2]+H+;129.0688:[C6H10NO2]+H+;131.0506:[C9H7O]+;148.0764:[C9H8NO+H]+H+;170.1047:[C8H12N2O2+H]+H+;216.1374:[C13H15N2O]+H+;217.1413:[C14H18NO]+H+;233.1649:[C14H19N2O+H]+H+;234.1681:[C14H19N2O+2H]+H+;235.1722:[C14H22N2O]+H+;261.1596:[C15H21N2O2]+;262.1627:[C15H21N2O2]+H+;263.1658:[C15H21N2O2+H]+H+;279.1695:[C14H23N3O3-2H]+;335.1266:[C19H16N3O3]+H+ UHFFFAOYSA BZWMEIQEWGBBFN 96.4608417560096 86.0965_95.1;87.0984_4.6;91.0544_6.2;103.0545_3.3;105.0697_10.0;113.0349_6.2;114.0422_5.7;114.0913_18.1;115.0944_4.3;120.0806_337.8;121.0838_31.4;129.0688_2.2;131.0506_2.8;148.0764_5.7;170.1047_18.6;216.1374_40.0;217.1413_5.2;233.1649_57.1;234.1681_11.9;235.1722_3.1;261.1596_999.0;262.1627_147.5;263.1658_14.3;279.1695_3.8;335.1266_2.0 25 29 569 569_CNP0153207 0.8491363228775232 0.8185653571913111 InChI=1S/C29H44O8/c1-15-10-21(30)25(33)26(36-15)37-18-6-8-27(2)17(12-18)4-5-20-24(27)22(31)13-28(3)19(7-9-29(20,28)34)16-11-23(32)35-14-16/h11,15,17-22,24-26,30-31,33-34H,4-10,12-14H2,1-3H3 908.0;808.0;360.0;360.0;1056.0;1516.0;1616.0;1044.0;1144.0;1244.0;1144.0;1044.0;1056.0;1156.0;1256.0;696.0 2 114.0422:[C]1[C][C]([C]([C]O1)[O])[O];120.0806:[C]([C])([C][C]([C][O])[O])[O];132.08:[C]1([C])[C][C]([C]([C]O1)[O])[O];148.0764:[C]1([C])[C][C]([C]([C](O1)[O])[O])[O];170.1047:[C]1([C])[C][C][C]([C](O1)O[C]([C])[C])[O];188.1431:[C][C][C]([C])O[C][C]([C]([C][C][C])[O])[O];189.1464:[C][C][C]([C])O[C][C]([C]([C][C][C])[O])[O];216.1374:[C]1([C])[C][C]([C]([C](O1)O[C]([C])[C][C][C])[O])[O];217.1413:[C]1([C])[C][C]([C]([C](O1)O[C]([C])[C][C][C])[O])[O];233.1649:[C]1[C][C][C]([C])[C]2[C]1C3([C][C][C]C3([C])[C][C]2[O])[O];234.1681:[C]1[C][C][C]([C])[C]2[C]1C3([C][C][C]C3([C])[C][C]2[O])[O];235.1722:[C]1[C][C][C]([C])[C]2[C]1C3([C][C][C]C3([C])[C][C]2[O])[O];261.1596:[C]([C])[C]1[C][C][C]C2([C])[C]([C][C]C12[O])C3=[C]C(=O)O[C]3;262.1627:[C]([C])[C]1[C][C][C]C2([C])[C]([C][C]C12[O])C3=[C]C(=O)O[C]3;263.1658:[C]([C])[C]1[C][C][C]C2([C])[C]([C][C]C12[O])C3=[C]C(=O)O[C]3;279.1695:[C]([C])[C]1[C][C]([C]C2([C])[C]([C][C]C12[O])C3=[C]C(=O)O[C]3)[O] 520.3036183679999 CNP0183956 C29H44O8 114.0422:[C5H8O3-2H]+;120.0806:[C5H10O3+H]+H+;132.08:[C6H11O3]+H+;148.0764:[C6H11O4]+H+;170.1047:[C9H14O3]+;188.1431:[C10H18O3+H]+H+;189.1464:[C10H18O3+2H]+H+;216.1374:[C11H19O4]+H+;217.1413:[C11H19O4+H]+H+;233.1649:[C15H23O2-2H]+;234.1681:[C15H23O2-H]+;235.1722:[C15H23O2]+;261.1596:[C16H20O3]+H+;262.1627:[C16H20O3+H]+H+;263.1658:[C16H20O3+2H]+H+;279.1695:[C16H22O4]+H+ UHFFFAOYSA JWRCSUPQDJUOIK 95.65423609366437 114.0422_5.7;120.0806_337.8;132.08_8.6;148.0764_5.7;170.1047_18.6;188.1431_104.7;189.1464_7.6;216.1374_40.0;217.1413_5.2;233.1649_57.1;234.1681_11.9;235.1722_3.1;261.1596_999.0;262.1627_147.5;263.1658_14.3;279.1695_3.8 16 29 569 569_CNP0183956 0.808230580278797 0.8185653571913111 InChI=1S/C29H44O8/c1-15-26(33)21(30)12-24(36-15)37-18-6-8-27(2)17(11-18)4-5-20-19(27)7-9-28(3)25(16-10-23(32)35-14-16)22(31)13-29(20,28)34/h10,15,17-22,24-26,30-31,33-34H,4-9,11-14H2,1-3H3 908.0;808.0;360.0;360.0;1056.0;1516.0;1616.0;1044.0;1144.0;1244.0;1144.0;1044.0;1056.0;1156.0;1256.0;696.0 2 114.0422:[C]1([C][C]O[C][C]1[O])[O];120.0806:[C]([C])([C]([C]([C])[O])[O])[O];132.08:[C]1([C])[C]([C]([C][C]O1)[O])[O];148.0764:[C]1([C])[C]([C]([C][C](O1)[O])[O])[O];170.1047:[C]1([C])[C]([C][C][C](O1)O[C]([C])[C])[O];188.1431:[C][C][C]([C])O[C][C][C]([C]([C][C])[O])[O];189.1464:[C][C][C]([C])O[C][C][C]([C]([C][C])[O])[O];216.1374:[C]1([C])[C]([C]([C][C](O1)O[C]([C])[C][C][C])[O])[O];217.1413:[C]1([C])[C]([C]([C][C](O1)O[C]([C])[C][C][C])[O])[O];233.1649:[C]1[C][C][C]([C])[C]2[C][C]C3([C])[C][C]([C]C3([C]12)[O])[O];234.1681:[C]1[C][C][C]([C])[C]2[C][C]C3([C])[C][C]([C]C3([C]12)[O])[O];235.1722:[C]1[C][C][C]([C])[C]2[C][C]C3([C])[C][C]([C]C3([C]12)[O])[O];261.1596:[C]([C])[C]1[C][C][C]C2([C])[C](C3=[C]C(=O)O[C]3)[C][C]C12[O];262.1627:[C]([C])[C]1[C][C][C]C2([C])[C](C3=[C]C(=O)O[C]3)[C][C]C12[O];263.1658:[C]([C])[C]1[C][C][C]C2([C])[C](C3=[C]C(=O)O[C]3)[C][C]C12[O];279.1695:[C]([C])[C]1[C][C][C]C2([C])[C](C3=[C]C(=O)O[C]3)[C]([C]C12[O])[O] 520.303618368 CNP0196406 C29H44O8 114.0422:[C5H8O3-2H]+;120.0806:[C5H10O3+H]+H+;132.08:[C6H11O3]+H+;148.0764:[C6H11O4]+H+;170.1047:[C9H14O3]+;188.1431:[C10H18O3+H]+H+;189.1464:[C10H18O3+2H]+H+;216.1374:[C11H19O4]+H+;217.1413:[C11H19O4+H]+H+;233.1649:[C15H23O2-2H]+;234.1681:[C15H23O2-H]+;235.1722:[C15H23O2]+;261.1596:[C16H20O3]+H+;262.1627:[C16H20O3+H]+H+;263.1658:[C16H20O3+2H]+H+;279.1695:[C16H22O4]+H+ UHFFFAOYSA IQOYEMCASBGLJD 95.65423609366437 114.0422_5.7;120.0806_337.8;132.08_8.6;148.0764_5.7;170.1047_18.6;188.1431_104.7;189.1464_7.6;216.1374_40.0;217.1413_5.2;233.1649_57.1;234.1681_11.9;235.1722_3.1;261.1596_999.0;262.1627_147.5;263.1658_14.3;279.1695_3.8 16 29 569 569_CNP0196406 0.8091399819368494 0.8185653571913111 InChI=1S/C29H44O8/c1-15-26(33)22(30)13-25(36-15)37-18-6-8-27(2)17(11-18)4-5-20-21(27)12-23(31)28(3)19(7-9-29(20,28)34)16-10-24(32)35-14-16/h10,15,17-23,25-26,30-31,33-34H,4-9,11-14H2,1-3H3 908.0;808.0;360.0;360.0;1056.0;1516.0;1616.0;1044.0;1144.0;1244.0;1144.0;1044.0;1056.0;1156.0;1256.0;696.0 2 114.0422:[C]1([C][C]O[C][C]1[O])[O];120.0806:[C]([C])([C]([C]([C])[O])[O])[O];132.08:[C]1([C])[C]([C]([C][C]O1)[O])[O];148.0764:[C]1([C])[C]([C]([C][C](O1)[O])[O])[O];170.1047:[C]1([C])[C]([C][C][C](O1)O[C]([C])[C])[O];188.1431:[C][C][C]([C])O[C][C][C]([C]([C][C])[O])[O];189.1464:[C][C][C]([C])O[C][C][C]([C]([C][C])[O])[O];216.1374:[C]1([C])[C]([C]([C][C](O1)O[C]([C])[C][C][C])[O])[O];217.1413:[C]1([C])[C]([C]([C][C](O1)O[C]([C])[C][C][C])[O])[O];233.1649:[C]1[C][C][C]([C])[C]2[C][C](C3([C])[C][C][C]C3([C]12)[O])[O];234.1681:[C]1[C][C][C]([C])[C]2[C][C](C3([C])[C][C][C]C3([C]12)[O])[O];235.1722:[C]1[C][C][C]([C])[C]2[C][C](C3([C])[C][C][C]C3([C]12)[O])[O];261.1596:[C]([C])[C]1[C][C][C]C2([C])[C]([C][C]C12[O])C3=[C]C(=O)O[C]3;262.1627:[C]([C])[C]1[C][C][C]C2([C])[C]([C][C]C12[O])C3=[C]C(=O)O[C]3;263.1658:[C]([C])[C]1[C][C][C]C2([C])[C]([C][C]C12[O])C3=[C]C(=O)O[C]3;279.1695:[C]([C])[C]1[C][C][C](C2([C])[C]([C][C]C12[O])C3=[C]C(=O)O[C]3)[O] 520.3036183679999 CNP0300375 C29H44O8 114.0422:[C5H8O3-2H]+;120.0806:[C5H10O3+H]+H+;132.08:[C6H11O3]+H+;148.0764:[C6H11O4]+H+;170.1047:[C9H14O3]+;188.1431:[C10H18O3+H]+H+;189.1464:[C10H18O3+2H]+H+;216.1374:[C11H19O4]+H+;217.1413:[C11H19O4+H]+H+;233.1649:[C15H23O2-2H]+;234.1681:[C15H23O2-H]+;235.1722:[C15H23O2]+;261.1596:[C16H20O3]+H+;262.1627:[C16H20O3+H]+H+;263.1658:[C16H20O3+2H]+H+;279.1695:[C16H22O4]+H+ UHFFFAOYSA JFSXBMIFXZFKHD 95.65423609366437 114.0422_5.7;120.0806_337.8;132.08_8.6;148.0764_5.7;170.1047_18.6;188.1431_104.7;189.1464_7.6;216.1374_40.0;217.1413_5.2;233.1649_57.1;234.1681_11.9;235.1722_3.1;261.1596_999.0;262.1627_147.5;263.1658_14.3;279.1695_3.8 16 29 569 569_CNP0300375 0.808334002785285 0.7780856126909168 InChI=1S/C29H44O8/c1-15-23(31)24(32)25(33)26(36-15)37-18-6-9-27(2)17(13-18)4-5-21-20(27)7-10-28(3)19(8-11-29(21,28)34)16-12-22(30)35-14-16/h12,15,17-21,23-26,31-34H,4-11,13-14H2,1-3H3 1256.0;1516.0;1268.0;1616.0;1168.0;796.0;696.0;696.0;808.0;820.0;360.0;1856.0 2 113.0349:[C]([C])([C][C]([C][O])[O])[O];114.0422:[C]([C])([C][C]([C][O])[O])[O];120.0806:[C]([C])[C]([C]([C][O])[O])[O];132.08:[C]1([C])[C][C]([C]([C]O1)[O])[O];148.0764:[C]1([C])[C]([C]([C]([C]O1)[O])[O])[O];170.1047:[C]1[C][C]([C][C]O[C]=O)[C]([C])[C]1[O];233.1649:[C]1[C][C][C]([C])[C]2[C][C][C](C3=[C]C(=O)O[C]3)C12[C];234.1681:[C]1[C][C][C]([C])C2([C][C][C](C(=[C][C]=O)[C])C12[C])[O];235.1722:[C]1[C][C][C]([C])C2([C][C][C](C(=[C][C]=O)[C])C12[C])[O];261.1596:[C]([C])[C]1[C][C][C]C2([C])[C]([C][C]C12[O])C3=[C]C(=O)O[C]3;262.1627:[C]([C])[C]1[C][C][C]C2([C])[C]([C][C]C12[O])C3=[C]C(=O)O[C]3;263.1658:[C]([C])[C]1[C][C][C]C2([C])[C]([C][C]C12[O])C3=[C]C(=O)O[C]3 520.3036183679999 CNP0245553 C29H44O8 113.0349:[C5H7O3-2H]+;114.0422:[C5H7O3-H]+;120.0806:[C5H10O3+H]+H+;132.08:[C6H10O3+H]+H+;148.0764:[C6H11O4]+H+;170.1047:[C9H11O3+2H]+H+;233.1649:[C15H18O2+2H]+H+;234.1681:[C15H20O2+H]+H+;235.1722:[C15H20O2+2H]+H+;261.1596:[C16H22O3-H]+;262.1627:[C16H22O3]+;263.1658:[C16H22O3]+H+ UHFFFAOYSA 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91.0544:[C]1[C][C]([C])[C]([C])[C]1;105.0697:[C]1[C][C]([C])C([C])([C])[C]1;113.0349:[C]([C])([C][C]([C][O])[O])[O];114.0422:[C]([C])([C][C]([C][O])[O])[O];120.0806:[C]([C])[C]([C]([C][O])[O])[O];132.08:[C]1([C])[C][C]([C]([C]O1)[O])[O];148.0764:[C]1([C])[C]([C]([C]([C]O1)[O])[O])[O];233.1649:[C]1[C][C](C2=[C]C(=O)O[C]2)C3([C])[C][C][C][C]([C])[C]13;234.1681:[C]([C][C])[C][C]1[C][C][C](C2=[C]C(=O)O[C]2)C1([C])[C];235.1722:[C]1[C][C](C(=[C][C]=O)[C])C2([C])[C][C]([C][C]([C])[C]12)[O];261.1596:[C]([C])[C]1[C]2[C][C][C](C3=[C]C(=O)O[C]3)C2([C])[C][C]([C]1)[O];262.1627:[C]([C])[C]1[C]2[C][C][C](C3=[C]C(=O)O[C]3)C2([C])[C][C]([C]1)[O];263.1658:[C]([C])[C]1[C]2[C][C][C](C3=[C]C(=O)O[C]3)C2([C])[C][C]([C]1)[O] 520.3036183679999 CNP0093700 C29H44O8 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113.0349:[C]([C])([C]([C])[O])O[C]=O;114.0422:[C]([C])([C]([C])[O])O[C]=O;132.08:[C]([C][C][C]([C])C(=O)[O])[O];148.0764:[C][C][C]1[C]=[C]C([C]C1([C])[C])=O;170.1047:[C]1([C])[C]([C])[C][C]([C]([C])[O])OC1=O;188.1431:[C]([C][C]([C][C][C]([C])[O])[C]([C])[C]=O)[O];216.1374:[C]([C][C]1[C][C](C([C])([C])[O])OC([C]1[C])=O)[O];217.1413:[C][C][C]C([C])([C]([C][C][C][C][O])O[C]=O)[O];233.1649:[C]1[C][C]2C(=[C]C([C][C]2[C])=O)C3([C][C][C]C13[C])[O];234.1681:[C]1[C][C]2C(=[C]C([C][C]2[C])=O)C3([C][C][C]C13[C])[O];235.1722:[C]1[C][C]2C(=[C]C([C]C2([C])[C])=O)C([C][C])([C]1[C])[O];261.1596:[C]1[C][C]2C(=[C]C([C]3[C][C][C]([C]C23[C])[O])=O)[C]([C]1[C])[O];262.1627:[C]1[C][C]2C(=[C]C([C]3[C][C][C]([C]C23[C])[O])=O)[C]([C]1[C])[O];263.1658:[C]1[C][C]2C(=[C]C([C]3[C][C][C]([C]C23[C])[O])=O)[C]([C]1[C])[O];279.1695:[C]1[C][C]2C(=[C]C([C]3[C][C]([C]([C]C23[C])[O])[O])=O)[C]([C]1[C])[O] 520.303618368 CNP0230857 C29H44O8 113.0349:[C5H7O3-2H]+;114.0422:[C5H7O3-H]+;132.08:[C6H10O3+H]+H+;148.0764:[C10H12O]+;170.1047:[C9H14O3]+;188.1431:[C10H17O3+2H]+H+;216.1374:[C11H18O4+H]+H+;217.1413:[C11H18O4+2H]+H+;233.1649:[C15H19O2+H]+H+;234.1681:[C15H19O2+2H]+H+;235.1722:[C15H20O2+2H]+H+;261.1596:[C16H20O3]+H+;262.1627:[C16H20O3+H]+H+;263.1658:[C16H20O3+2H]+H+;279.1695:[C16H22O4]+H+ UHFFFAOYSA IUYYKOCXIXIADY 88.98905532717835 113.0349_6.2;114.0422_5.7;132.08_8.6;148.0764_5.7;170.1047_18.6;188.1431_104.7;216.1374_40.0;217.1413_5.2;233.1649_57.1;234.1681_11.9;235.1722_3.1;261.1596_999.0;262.1627_147.5;263.1658_14.3;279.1695_3.8 15 29 569 569_CNP0230857 0.7777421201320249 0.7587803694490811 InChI=1S/C29H44O8/c1-14-16(15(2)30)10-24(37-25(14)34)28(5,35)23-7-9-29(36)18-11-20(31)19-12-21(32)22(33)13-26(19,3)17(18)6-8-27(23,29)4/h11,14-17,19,21-24,30,32-33,35-36H,6-10,12-13H2,1-5H3 1244.0;1144.0;808.0;1392.0;960.0;1268.0;796.0;1592.0;1144.0;1244.0;1592.0;1056.0;1156.0;1256.0;696.0 2 113.0349:[C]([C])([C]([C])[O])O[C]=O;114.0422:[C]([C])([C]([C])[O])O[C]=O;132.08:[C]([C])([C][C]([C])[O])C(=O)[O];148.0764:[C][C][C]1[C]=[C]C([C]C1([C])[C])=O;170.1047:[C]1([C][C]([C]([C][C]1[C])[O])[O])C([C])=O;188.1431:[C]([C])([C]([C][C][C]([C])[O])[C]([C])[O])[C]=O;216.1374:[C]1([C])[C]([C][C](C([C])([C])[O])OC1=O)[C]([C])[O];217.1413:[C][C][C]C([C])([C]([C][C][C]([C])[O])O[C]=O)[O];233.1649:[C]1[C][C]2C(=[C]C([C][C]2[C])=O)C3([C][C][C]C13[C])[O];234.1681:[C]1[C][C]2C(=[C]C([C][C]2[C])=O)C3([C][C][C]C13[C])[O];235.1722:[C]1[C][C]2C(=[C]C([C]C2([C])[C])=O)C([C][C])([C]1[C])[O];261.1596:[C]1[C][C]2C(=[C]C([C]3[C][C][C]([C]C23[C])[O])=O)[C]([C]1[C])[O];262.1627:[C]1[C][C]2C(=[C]C([C]3[C][C][C]([C]C23[C])[O])=O)[C]([C]1[C])[O];263.1658:[C]1[C][C]2C(=[C]C([C]3[C][C][C]([C]C23[C])[O])=O)[C]([C]1[C])[O];279.1695:[C]1[C][C]2C(=[C]C([C]3[C][C]([C]([C]C23[C])[O])[O])=O)[C]([C]1[C])[O] 520.303618368 CNP0177684 C29H44O8 113.0349:[C5H7O3-2H]+;114.0422:[C5H7O3-H]+;132.08:[C6H10O3+H]+H+;148.0764:[C10H12O]+;170.1047:[C9H13O3]+H+;188.1431:[C10H17O3+2H]+H+;216.1374:[C11H18O4+H]+H+;217.1413:[C11H18O4+2H]+H+;233.1649:[C15H19O2+H]+H+;234.1681:[C15H19O2+2H]+H+;235.1722:[C15H20O2+2H]+H+;261.1596:[C16H20O3]+H+;262.1627:[C16H20O3+H]+H+;263.1658:[C16H20O3+2H]+H+;279.1695:[C16H22O4]+H+ UHFFFAOYSA RPCTUYZLPGGPJD 88.66800428931064 113.0349_6.2;114.0422_5.7;132.08_8.6;148.0764_5.7;170.1047_18.6;188.1431_104.7;216.1374_40.0;217.1413_5.2;233.1649_57.1;234.1681_11.9;235.1722_3.1;261.1596_999.0;262.1627_147.5;263.1658_14.3;279.1695_3.8 15 29 569 569_CNP0177684 0.776931680760567 0.7578901712209316 InChI=1S/C29H44O8/c1-6-15-14(2)25(34)37-23(15)24(33)28(5,35)22-8-10-29(36)17-11-19(30)18-12-20(31)21(32)13-26(18,3)16(17)7-9-27(22,29)4/h11,14-16,18,20-24,31-33,35-36H,6-10,12-13H2,1-5H3 1244.0;1144.0;1244.0;1392.0;960.0;1244.0;796.0;1592.0;1144.0;1244.0;1592.0;1056.0;1156.0;1256.0;696.0 2 113.0349:[C]([C])C(=O)O[C][C][O];114.0422:[C]([C])C(=O)O[C][C][O];132.08:[C]([C])[C][C]([C][O])O[C]=O;148.0764:[C][C][C]1[C]=[C]C([C]C1([C])[C])=O;170.1047:[C]1([C][C]([C]([C][C]1[C])[O])[O])C([C])=O;188.1431:[C]1[C][C](C([C])([C])[C]1[O])C([C])([C][O])[O];216.1374:[C]([C])[C]1[C]([C])C(=O)O[C]1[C](C([C])([C])[O])[O];217.1413:[C]([C])[C][C]([C](C([C])([C][C][C])[O])[O])O[C]=O;233.1649:[C]1[C][C]2C(=[C]C([C][C]2[C])=O)C3([C][C][C]C13[C])[O];234.1681:[C]1[C][C]2C(=[C]C([C][C]2[C])=O)C3([C][C][C]C13[C])[O];235.1722:[C]1[C][C]2C(=[C]C([C]C2([C])[C])=O)C([C][C])([C]1[C])[O];261.1596:[C]1[C][C]2C(=[C]C([C]3[C][C][C]([C]C23[C])[O])=O)[C]([C]1[C])[O];262.1627:[C]1[C][C]2C(=[C]C([C]3[C][C][C]([C]C23[C])[O])=O)[C]([C]1[C])[O];263.1658:[C]1[C][C]2C(=[C]C([C]3[C][C][C]([C]C23[C])[O])=O)[C]([C]1[C])[O];279.1695:[C]1[C][C]2C(=[C]C([C]3[C][C]([C]([C]C23[C])[O])[O])=O)[C]([C]1[C])[O] 520.303618368 CNP0148429 C29H44O8 113.0349:[C5H7O3-2H]+;114.0422:[C5H7O3-H]+;132.08:[C6H9O3+2H]+H+;148.0764:[C10H12O]+;170.1047:[C9H13O3]+H+;188.1431:[C10H17O3+2H]+H+;216.1374:[C11H18O4+H]+H+;217.1413:[C11H18O4+2H]+H+;233.1649:[C15H19O2+H]+H+;234.1681:[C15H19O2+2H]+H+;235.1722:[C15H20O2+2H]+H+;261.1596:[C16H20O3]+H+;262.1627:[C16H20O3+H]+H+;263.1658:[C16H20O3+2H]+H+;279.1695:[C16H22O4]+H+ UHFFFAOYSA QHMFBDXCUNQLMU 88.56397932571122 113.0349_6.2;114.0422_5.7;132.08_8.6;148.0764_5.7;170.1047_18.6;188.1431_104.7;216.1374_40.0;217.1413_5.2;233.1649_57.1;234.1681_11.9;235.1722_3.1;261.1596_999.0;262.1627_147.5;263.1658_14.3;279.1695_3.8 15 29 569 569_CNP0148429 0.7768183868658225 0.7537809545510356 InChI=1S/C29H44O8/c1-14-16(15(2)37-25(14)34)10-24(33)28(5,35)23-7-9-29(36)18-11-20(30)19-12-21(31)22(32)13-26(19,3)17(18)6-8-27(23,29)4/h11,14-17,19,21-24,31-33,35-36H,6-10,12-13H2,1-5H3 1492.0;1244.0;1392.0;960.0;1244.0;796.0;1592.0;1144.0;1244.0;1592.0;1056.0;1156.0;1256.0;696.0 2 114.0422:[C]([C][C]([C][O])[O])[C]=O;132.08:[C]([C])([C][C][C][O])O[C]=O;148.0764:[C][C][C]1[C]=[C]C([C]C1([C])[C])=O;170.1047:[C]1([C][C]([C]([C][C]1[C])[O])[O])C([C])=O;188.1431:[C]1[C][C]([C]([C])[C]1[O])C([C])([C]([C])[O])[O];216.1374:[C]1([C])[C]([C][C](C([C])([C])[O])[O])[C]([C])OC1=O;217.1413:[C][C][C]C([C])([C]([C][C][C]([C])O[C]=O)[O])[O];233.1649:[C]1[C][C]2C(=[C]C([C][C]2[C])=O)C3([C][C][C]C13[C])[O];234.1681:[C]1[C][C]2C(=[C]C([C][C]2[C])=O)C3([C][C][C]C13[C])[O];235.1722:[C]1[C][C]2C(=[C]C([C]C2([C])[C])=O)C([C][C])([C]1[C])[O];261.1596:[C]1[C][C]2C(=[C]C([C]3[C][C][C]([C]C23[C])[O])=O)[C]([C]1[C])[O];262.1627:[C]1[C][C]2C(=[C]C([C]3[C][C][C]([C]C23[C])[O])=O)[C]([C]1[C])[O];263.1658:[C]1[C][C]2C(=[C]C([C]3[C][C][C]([C]C23[C])[O])=O)[C]([C]1[C])[O];279.1695:[C]1[C][C]2C(=[C]C([C]3[C][C]([C]([C]C23[C])[O])[O])=O)[C]([C]1[C])[O] 520.303618368 CNP0228493 C29H44O8 114.0422:[C5H7O3-H]+;132.08:[C6H9O3+2H]+H+;148.0764:[C10H12O]+;170.1047:[C9H13O3]+H+;188.1431:[C10H17O3+2H]+H+;216.1374:[C11H18O4+H]+H+;217.1413:[C11H18O4+2H]+H+;233.1649:[C15H19O2+H]+H+;234.1681:[C15H19O2+2H]+H+;235.1722:[C15H20O2+2H]+H+;261.1596:[C16H20O3]+H+;262.1627:[C16H20O3+H]+H+;263.1658:[C16H20O3+2H]+H+;279.1695:[C16H22O4]+H+ UHFFFAOYSA NEFYSBQJYCICOG 88.08379288971183 114.0422_5.7;132.08_8.6;148.0764_5.7;170.1047_18.6;188.1431_104.7;216.1374_40.0;217.1413_5.2;233.1649_57.1;234.1681_11.9;235.1722_3.1;261.1596_999.0;262.1627_147.5;263.1658_14.3;279.1695_3.8 14 29 569 569_CNP0228493 0.773558738665109 0.7537809545510356 InChI=1S/C29H44O8/c1-15-16(7-10-37-25(15)34)11-24(33)28(4,35)23-6-9-29(36)18-12-20(30)19-13-21(31)22(32)14-26(19,2)17(18)5-8-27(23,29)3/h12,15-17,19,21-24,31-33,35-36H,5-11,13-14H2,1-4H3 1492.0;1244.0;1392.0;960.0;1244.0;796.0;1592.0;1144.0;1244.0;1592.0;1056.0;1156.0;1256.0;696.0 2 114.0422:[C]([C][C]([C][O])[O])[C]=O;132.08:[C]([C][C][C][C][O])O[C]=O;148.0764:[C][C][C]1[C]=[C]C([C]C1([C])[C])=O;170.1047:[C]1([C][C]([C]([C][C]1[C])[O])[O])C([C])=O;188.1431:[C]1[C][C]([C]([C])[C]1[O])C([C])([C]([C])[O])[O];216.1374:[C]1[C][C]([C][C](C([C])([C])[O])[O])[C]([C])C(=O)O1;217.1413:[C][C][C]C([C])([C]([C][C][C][C]O[C]=O)[O])[O];233.1649:[C]1[C][C]2C(=[C]C([C][C]2[C])=O)C3([C][C][C]C13[C])[O];234.1681:[C]1[C][C]2C(=[C]C([C][C]2[C])=O)C3([C][C][C]C13[C])[O];235.1722:[C]1[C][C]2C(=[C]C([C]C2([C])[C])=O)C([C][C])([C]1[C])[O];261.1596:[C]1[C][C]2C(=[C]C([C]3[C][C][C]([C]C23[C])[O])=O)[C]([C]1[C])[O];262.1627:[C]1[C][C]2C(=[C]C([C]3[C][C][C]([C]C23[C])[O])=O)[C]([C]1[C])[O];263.1658:[C]1[C][C]2C(=[C]C([C]3[C][C][C]([C]C23[C])[O])=O)[C]([C]1[C])[O];279.1695:[C]1[C][C]2C(=[C]C([C]3[C][C]([C]([C]C23[C])[O])[O])=O)[C]([C]1[C])[O] 520.303618368 CNP0325394 C29H44O8 114.0422:[C5H7O3-H]+;132.08:[C6H9O3+2H]+H+;148.0764:[C10H12O]+;170.1047:[C9H13O3]+H+;188.1431:[C10H17O3+2H]+H+;216.1374:[C11H18O4+H]+H+;217.1413:[C11H18O4+2H]+H+;233.1649:[C15H19O2+H]+H+;234.1681:[C15H19O2+2H]+H+;235.1722:[C15H20O2+2H]+H+;261.1596:[C16H20O3]+H+;262.1627:[C16H20O3+H]+H+;263.1658:[C16H20O3+2H]+H+;279.1695:[C16H22O4]+H+ UHFFFAOYSA RIEJYAPWEYTGAC 88.08379288971183 114.0422_5.7;132.08_8.6;148.0764_5.7;170.1047_18.6;188.1431_104.7;216.1374_40.0;217.1413_5.2;233.1649_57.1;234.1681_11.9;235.1722_3.1;261.1596_999.0;262.1627_147.5;263.1658_14.3;279.1695_3.8 14 29 569 569_CNP0325394 0.772436252850526 0.711973245440519 InChI=1S/C29H44O8/c1-13-9-21(36-25(33)14(13)2)28(5,34)23-18(30)11-17-15-10-22-29(37-22)24(32)19(35-6)12-20(31)27(29,4)16(15)7-8-26(17,23)3/h13-19,21-24,30,32,34H,7-12H2,1-6H3 796.0;1044.0;1244.0;1044.0;1144.0;1144.0;1044.0;1044.0;1044.0;1144.0;1244.0;448.0 2 113.0349:[C]([C])([C]([C])[O])O[C]=O;114.0422:[C]([C])([C]([C])[O])O[C]=O;132.08:[C]([C])C(=O)O[C][C]([C])[O];170.1047:[C]1([C])[C][C]([C]([C])[O])OC([C]1[C])=O;216.1374:[C]1([C])[C][C](C([C])([C][C][O])[O])OC([C]1[C])=O;233.1649:[C]1[C][C]2[C]([C][C]3[C]([C]2[C])O3)[C]4[C][C]([C]C14[C])[O];234.1681:[C]1[C][C]2[C]([C][C]3[C]([C]2[C])O3)[C]4[C][C]([C]C14[C])[O];235.1722:[C]1[C][C]2[C]([C][C]3[C]([C]2[C])O3)[C]4[C][C]([C]C14[C])[O];261.1596:[C]1[C][C]2[C]([C][C]3[C](C2([C])[C]=O)O3)[C]4[C][C]([C]C14[C])[O];262.1627:[C]1[C][C]2[C]([C][C]3[C](C2([C])[C]=O)O3)[C]4[C][C]([C]C14[C])[O];263.1658:[C]1[C][C]2[C]([C][C]3C([C][O])([C]2[C])O3)[C]4[C][C]([C]C14[C])[O];279.1695:[C]1[C][C]2[C]([C][C]3C4([C]([C]([C]C(C24[C])=O)O[C])[O])O3)[C][C]1 520.3036183679999 CNP0275075 C29H44O8 113.0349:[C5H7O3-2H]+;114.0422:[C5H7O3-H]+;132.08:[C6H9O3+2H]+H+;170.1047:[C9H15O3-H]+;216.1374:[C11H18O4+H]+H+;233.1649:[C15H21O2]+;234.1681:[C15H21O2]+H+;235.1722:[C15H21O2+H]+H+;261.1596:[C16H21O3]+;262.1627:[C16H21O3]+H+;263.1658:[C16H23O3]+;279.1695:[C16H21O4+H]+H+ UHFFFAOYSA UIRURUXXWSKXCE 83.19831313826671 113.0349_6.2;114.0422_5.7;132.08_8.6;170.1047_18.6;216.1374_40.0;233.1649_57.1;234.1681_11.9;235.1722_3.1;261.1596_999.0;262.1627_147.5;263.1658_14.3;279.1695_3.8 12 29 569 569_CNP0275075 0.7501708426118068 0.6376593580625012 InChI=1S/C29H44O8/c1-10-17(3)26(33)37-23-15-29(16-35-19(5)30)21(12-13-28(9,34)11-2)18(4)22(32)14-24(29)27(7,8)25(23)36-20(6)31/h10-11,22-25,32,34H,2,12-16H2,1,3-9H3 1520.0;1256.0;1156.0;1256.0;1056.0;1156.0;1156.0;1056.0;1056.0;796.0;1256.0;1539.0 2 91.0544:[C](=[C])[C]([C])[C][C][C];113.0349:C([C])(=O)O[C][C]([C])[O];114.0422:C([C])(=O)O[C][C]([C])[O];148.0764:[C](=[C])C([C])([C][C][C]=C([C])[C])[O];170.1047:[C]([C])=C([C])C(=O)O[C][C]O[C][C];233.1649:[C](=[C])C([C])([C][C]C1=C([C])[C]([C][C]C1([C])[C])[O])[O];234.1681:[C](=[C])C([C])([C][C]C1=C([C])[C]([C][C]C1([C])[C])[O])[O];235.1722:[C](=[C])C([C])([C][C]C1=C([C])[C]([C][C]C1([C])[C])[O])[O];261.1596:[C](=[C])C([C])([C][C]C1=C([C])[C][C][C][C]1[C]OC([C])=O)[O];262.1627:[C](=[C])C([C])([C][C]C1=C([C])[C][C][C][C]1[C]OC([C])=O)[O];263.1658:[C](=[C])C([C])([C][C]C1=C([C])[C][C][C][C]1[C]OC([C])=O)[O];279.1695:[C](=[C])C([C])([C][C]C1=C([C])[C]([C][C][C]1[C]OC([C])=O)[O])[O] 520.3036183679999 CNP0180940 C29H44O8 91.0544:[C7H9-2H]+;113.0349:[C5H7O3-2H]+;114.0422:[C5H7O3-H]+;148.0764:[C10H14O-2H]+;170.1047:[C9H12O3+H]+H+;233.1649:[C15H23O2-2H]+;234.1681:[C15H23O2-H]+;235.1722:[C15H23O2]+;261.1596:[C16H22O3-H]+;262.1627:[C16H22O3]+;263.1658:[C16H22O3]+H+;279.1695:[C16H24O4-H]+ UHFFFAOYSA WKWBYQWUOKRHBL 74.51429289987597 91.0544_6.2;113.0349_6.2;114.0422_5.7;148.0764_5.7;170.1047_18.6;233.1649_57.1;234.1681_11.9;235.1722_3.1;261.1596_999.0;262.1627_147.5;263.1658_14.3;279.1695_3.8 12 29 569 569_CNP0180940 0.7183874683896122 0.6356104761056631 InChI=1S/C29H44O8/c1-10-17(3)26(33)37-23-15-29(16-35-19(5)30)21(12-13-28(9,34)11-2)18(4)22(32)14-24(29)27(7,8)25(23)36-20(6)31/h10-11,21-25,32,34H,2,4,12-16H2,1,3,5-9H3 1256.0;1156.0;1256.0;1056.0;1156.0;1156.0;1056.0;1056.0;796.0;1256.0;1492.0 2 113.0349:C([C])(=O)O[C][C]([C])[O];114.0422:C([C])(=O)O[C][C]([C])[O];148.0764:[C](=[C])C([C])([C][C][C]C(=[C])[C])[O];170.1047:C([C])(=O)O[C]C([C])([C])[C][C][C][O];233.1649:[C](=[C])C([C])([C][C][C]1C(=[C])[C]([C][C]C1([C])[C])[O])[O];234.1681:[C](=[C])C([C])([C][C][C]1C(=[C])[C]([C][C]C1([C])[C])[O])[O];235.1722:[C](=[C])C([C])([C][C][C]1C(=[C])[C]([C][C]C1([C])[C])[O])[O];261.1596:[C](=[C])C([C])([C][C][C]1C(=[C])[C][C][C][C]1[C]OC([C])=O)[O];262.1627:[C](=[C])C([C])([C][C][C]1C(=[C])[C][C][C][C]1[C]OC([C])=O)[O];263.1658:[C](=[C])C([C])([C][C][C]1C(=[C])[C][C][C][C]1[C]OC([C])=O)[O];279.1695:[C](=[C])C([C])([C][C][C]1C(=[C])[C]([C][C][C]1[C]OC([C])=O)[O])[O] 520.303618368 CNP0147212 C29H44O8 113.0349:[C5H7O3-2H]+;114.0422:[C5H7O3-H]+;148.0764:[C10H14O-2H]+;170.1047:[C9H15O3-H]+;233.1649:[C15H23O2-2H]+;234.1681:[C15H23O2-H]+;235.1722:[C15H23O2]+;261.1596:[C16H22O3-H]+;262.1627:[C16H22O3]+;263.1658:[C16H22O3]+H+;279.1695:[C16H24O4-H]+ UHFFFAOYSA XCBRVAGJLFQTMN 74.27486884325585 113.0349_6.2;114.0422_5.7;148.0764_5.7;170.1047_18.6;233.1649_57.1;234.1681_11.9;235.1722_3.1;261.1596_999.0;262.1627_147.5;263.1658_14.3;279.1695_3.8 11 29 569 569_CNP0147212 0.7141489337982846 0.6345360441146775 InChI=1S/C29H44O8/c1-16(2)6-7-20(30)26(5,33)19-9-11-28(35)18-12-21(31)29(36)13-22-27(34,14-23(32)37-22)15-25(29,4)17(18)8-10-24(19,28)3/h12,16-17,19-20,22,30,33-36H,6-11,13-15H2,1-5H3 1244.0;796.0;696.0;1044.0;1044.0;1144.0;1044.0;1244.0;1508.0;1144.0 2 113.0349:C1([C]C([C])([C]O1)[O])=O;114.0422:C1([C]C([C])([C]O1)[O])=O;148.0764:[C]1[C][C][C]C2([C][C][C]C12[C])[O];170.1047:[C]1[C][C]([C]([C])[C]1[O])C([C])([C][O])[O];188.1431:[C]1[C][C]([C]([C])[C]1[O])C([C])([C]([C])[O])[O];261.1596:[C]1[C][C]2C(=[C]C([C](C2([C])[C])[O])=O)C3([C][C][C]C13[C])[O];262.1627:[C]1[C][C]2C(=[C]C([C](C2([C])[C])[O])=O)C3([C][C][C]C13[C])[O];263.1658:[C]1[C][C]2C(=[C]C([C](C2([C])[C])[O])=O)C3([C][C][C]C13[C])[O];279.1695:[C]1[C][C]C(=[C][C]=O)C2([C][C][C](C12[C])C([C])([C]([C])[O])[O])[O];317.116:[C]1[C][C]2C(=[C]C(C3([C][C]4C([C]C(=O)O4)([C]C23[C])[O])[O])=O)[C]([C]1)[O] 520.3036183679999 CNP0433501 C29H44O8 113.0349:[C5H6O3-H]+;114.0422:[C5H6O3]+;148.0764:[C10H14O-2H]+;170.1047:[C9H15O3-H]+;188.1431:[C10H17O3+2H]+H+;261.1596:[C16H21O3]+;262.1627:[C16H21O3]+H+;263.1658:[C16H21O3+H]+H+;279.1695:[C16H23O4]+;317.116:[C17H19O6-2H]+ UHFFFAOYSA RDVMKAKTTQSMJI 74.14931506745843 113.0349_6.2;114.0422_5.7;148.0764_5.7;170.1047_18.6;188.1431_104.7;261.1596_999.0;262.1627_147.5;263.1658_14.3;279.1695_3.8;317.116_2.4 10 29 569 569_CNP0433501 0.7156489987156898 0.4807556648759064 InChI=1S/C29H44O8/c1-14-12-22(37-27(34)15(2)17(4)30)25-26(36-19(6)32)24-16(3)21(35-18(5)31)10-11-29(24,9)13-20(33)23(14)28(25,7)8/h15,17,20-22,24-26,30,33H,3,10-13H2,1-2,4-9H3 1256.0;1244.0;1144.0;1856.0;1256.0;1156.0;1256.0;796.0;1639.0;1060.0 2 105.0697:[C]1[C][C]C(=[C])[C][C]1[C];113.0349:[C]([C])([C]C(=O)O[C])[O];114.0422:[C]([C])([C]C(=O)O[C])[O];132.08:[C]([C])([C]([C])[O])C(=O)O[C];148.0764:[C]1[C][C](C(=[C])[C][C]1[C])O[C][C];170.1047:[C]([C])[C][C]OC([C]([C])[C]([C])[O])=O;261.1596:[C](=[C])[C]1[C]([C]C([C])([C])[C][C]([C]C1([C])[C])[O])OC([C])=O;262.1627:C=1([C])[C][C]([C]C([C])([C])C1[C]([C])[O])OC([C]([C])[C][C])=O;263.1658:C=1([C])[C][C]([C]C([C])([C])C1[C]([C])[O])OC([C]([C])[C][C])=O;279.1695:C=1([C])[C][C]([C]([C])C([C])([C])C1[C][O])OC([C]([C])[C]([C])[O])=O 520.303618368 CNP0097863 C29H44O8 105.0697:[C8H11-2H]+;113.0349:[C5H7O3-2H]+;114.0422:[C5H7O3-H]+;132.08:[C6H10O3+H]+H+;148.0764:[C10H14O-2H]+;170.1047:[C9H15O3-H]+;261.1596:[C16H23O3-2H]+;262.1627:[C16H24O3-2H]+;263.1658:[C16H24O3-H]+;279.1695:[C16H25O4-2H]+ UHFFFAOYSA OKVOKMSHJWDUMH 56.17916207594752 105.0697_10.0;113.0349_6.2;114.0422_5.7;132.08_8.6;148.0764_5.7;170.1047_18.6;261.1596_999.0;262.1627_147.5;263.1658_14.3;279.1695_3.8 10 29 569 569_CNP0097863 0.6386943974058282 0.326216809340022 InChI=1S/C29H44O8/c1-15(2)19(30)12-22(32)27(5,34)21-7-9-29(36)17-10-20(31)18-11-23-28(35,13-24(33)37-23)14-25(18,3)16(17)6-8-26(21,29)4/h10,15-16,18-19,21-23,30,32,34-36H,6-9,11-14H2,1-5H3 796.0;696.0;796.0;896.0;1044.0;1392.0;796.0;696.0;696.0;1044.0;1144.0;1144.0;1244.0;1044.0 2 113.0349:[C]1([C])[C]([C]C(=O)O1)[O];114.0422:[C]1([C])[C]([C]C(=O)O1)[O];120.0806:[C]([C][C]([C]([C])[O])[O])[O];121.0838:[C]([C][C]([C]([C])[O])[O])[O];132.08:[C]([C][C](C([C])([C])[O])[O])[O];148.0764:[C][C][C]1[C]=[C]C([C]([C])[C]1[C])=O;170.1047:[C]1[C][C]2C([C]C(=O)O2)([C][C]1[C])[O];188.1431:[C]([C])([C])[C]([C][C](C([C])([C][C])[O])[O])[O];189.1464:[C]([C])([C])[C]([C][C](C([C])([C][C])[O])[O])[O];216.1374:[C]1[C][C]([C]([C])[C]1[O])C([C])([C]([C][C][O])[O])[O];217.1413:[C]1[C][C]([C]([C])[C]1[O])C([C])([C]([C][C][O])[O])[O];233.1649:[C]1[C][C]2C(=[C]C([C][C]2[C])=O)C3([C][C][C]C13[C])[O];234.1681:[C]1[C][C]2C(=[C]C([C][C]2[C])=O)C3([C][C][C]C13[C])[O];279.1695:[C]1[C][C]C(=[C][C]=O)C2([C][C][C](C12[C])C([C])([C]([C])[O])[O])[O] 520.3036183679999 CNP0434437 C29H44O8 113.0349:[C5H6O3-H]+;114.0422:[C5H6O3]+;120.0806:[C5H10O3+H]+H+;121.0838:[C5H10O3+2H]+H+;132.08:[C6H11O3]+H+;148.0764:[C10H12O]+;170.1047:[C9H12O3+H]+H+;188.1431:[C10H20O3]+;189.1464:[C10H20O3]+H+;216.1374:[C11H19O4]+H+;217.1413:[C11H19O4+H]+H+;233.1649:[C15H19O2+H]+H+;234.1681:[C15H19O2+2H]+H+;279.1695:[C16H23O4]+ UHFFFAOYSA UCAGFQCTZONODQ 38.12037661281029 113.0349_6.2;114.0422_5.7;120.0806_337.8;121.0838_31.4;132.08_8.6;148.0764_5.7;170.1047_18.6;188.1431_104.7;189.1464_7.6;216.1374_40.0;217.1413_5.2;233.1649_57.1;234.1681_11.9;279.1695_3.8 14 29 569 569_CNP0434437 0.5559368987088645 0.2830877685104962 InChI=1S/C29H40N6OS/c1-32(2)25-8-6-24(7-9-25)31-29(37)30-14-26-13-21-10-11-34(26)19-23(21)18-33-15-20-12-22(17-33)27-4-3-5-28(36)35(27)16-20/h3-9,20-23,26H,10-19H2,1-2H3,(H2,30,31,37) 1549.0;1406.0;1158.0;1937.0;2037.0;305.0;305.0;1639.0;1439.0;696.0;1091.0;1191.0;696.0;696.0;1001.0 2 86.0965:[C]([C]N([C])[C])[C];91.0544:[c]([c][c])[c][C]([C])[C];103.0545:[C]([C])[C]N=[C][S];113.0349:[c][c]c([c])[N][C][S];114.0422:[c][c]c([c])[N][C][S];120.0806:[c]1[c][c][c][c]c1N([C])[C];121.0838:[c]1[c][c][c][c]c1N([C])[C];129.0688:[c]1[c][c][c]n2[C][C][C][C]c12;132.08:[c]1[c][c][c]n2[C][C][C][C]c12;148.0764:[c]1[c][c]c(n2[C][C][C][C]c12)=O;188.1431:[c]1[c][c][c]n2[C][C]3[C][C]([C]N([C]3)[C])c12;189.1464:[c]1[c][c][c]n2[C][C]3[C][C]([C]N([C]3)[C])c12;216.1374:[c]1[c][c]c(n2[C][C]3[C][C]([C]N([C]3)[C][C])c12)=O;217.1413:[c]1[c][c]c(n2[C][C]3[C][C]([C]N([C]3)[C][C])c12)=O;279.1695:[C]1[C][C]2[C][C]([C]N=[C][S])N1[C][C]2[C]N3[C][C][C][C][C]3 520.2984309000001 CNP0004114 C29H40N6OS 86.0965:[C5H9N+2H]+H+;91.0544:[C7H8-H]+;103.0545:[C4H6NS+2H]+H+;113.0349:[C5H5NS+H]+H+;114.0422:[C5H5NS+2H]+H+;120.0806:[C8H10N]+;121.0838:[C8H10N]+H+;129.0688:[C9H9N-2H]+;132.08:[C9H9N]+H+;148.0764:[C9H9NO]+H+;188.1431:[C12H15N2]+H+;189.1464:[C12H15N2+H]+H+;216.1374:[C13H16N2O]+;217.1413:[C13H16N2O]+H+;279.1695:[C15H24N3S]+H+ UHFFFAOYSA NEAZVCFXRYQFAR 33.08049138219631 86.0965_95.1;91.0544_6.2;103.0545_3.3;113.0349_6.2;114.0422_5.7;120.0806_337.8;121.0838_31.4;129.0688_2.2;132.08_8.6;148.0764_5.7;188.1431_104.7;189.1464_7.6;216.1374_40.0;217.1413_5.2;279.1695_3.8 15 29 569 569_CNP0004114 0.5550925792018565 0.231020713236083 InChI=1S/C29H44O8/c1-24(2,33)9-8-21(31)27(5,34)20-7-11-29(36)17-12-19(30)18-13-22-28(35,14-23(32)37-22)15-25(18,3)16(17)6-10-26(20,29)4/h12,16,18,20-22,31,33-36H,6-11,13-15H2,1-5H3 696.0;696.0;1144.0;796.0;1244.0;696.0;1244.0;1044.0;1392.0;796.0 2 113.0349:[C]1([C])[C]([C]C(=O)O1)[O];114.0422:[C]1([C])[C]([C]C(=O)O1)[O];148.0764:[C][C][C]1[C]=[C]C([C]([C])[C]1[C])=O;170.1047:[C]1[C][C]2C([C]C(=O)O2)([C][C]1[C])[O];188.1431:[C]([C][C](C([C])([C][C])[O])[O])C([C])([C])[O];189.1464:[C]([C][C](C([C])([C][C])[O])[O])C([C])([C])[O];233.1649:[C]1[C][C]2C(=[C]C([C][C]2[C])=O)C3([C][C][C]C13[C])[O];234.1681:[C]1[C][C]2C(=[C]C([C][C]2[C])=O)C3([C][C][C]C13[C])[O];263.1658:[C][C][C](C([C])([C]1[C][C]C2(C(=[C])[C][C][C]C12[C])[O])[O])[O];279.1695:[C]1[C][C]C(=[C][C]=O)C2([C][C][C](C12[C])C([C])([C]([C])[O])[O])[O] 520.3036183679999 CNP0430830 C29H44O8 113.0349:[C5H6O3-H]+;114.0422:[C5H6O3]+;148.0764:[C10H12O]+;170.1047:[C9H12O3+H]+H+;188.1431:[C10H20O3]+;189.1464:[C10H20O3]+H+;233.1649:[C15H19O2+H]+H+;234.1681:[C15H19O2+2H]+H+;263.1658:[C16H25O3-2H]+;279.1695:[C16H23O4]+ UHFFFAOYSA KPRLZEATQBILFE 26.99614594274401 113.0349_6.2;114.0422_5.7;148.0764_5.7;170.1047_18.6;188.1431_104.7;189.1464_7.6;233.1649_57.1;234.1681_11.9;263.1658_14.3;279.1695_3.8 10 29 569 569_CNP0430830 0.5070302579025334 0.1908776949693902 InChI=1S/C29H44O8/c1-14-12-21(37-27(34)15(2)17(4)30)25-26(36-19(6)32)24-16(3)20(33)10-11-29(24,9)13-22(35-18(5)31)23(14)28(25,7)8/h15,17,20-22,24-26,30,33H,3,10-13H2,1-2,4-9H3 1156.0;1244.0;1144.0;1492.0;1492.0;1256.0;1044.0;796.0;1060.0 2 105.0697:[C]1[C][C]C(=[C])[C][C]1[C];113.0349:[C]([C])([C]C(=O)O[C])[O];114.0422:[C]([C])([C]C(=O)O[C])[O];132.08:[C]([C])([C]([C])[O])C(=O)O[C];170.1047:[C]([C])[C][C]OC([C]([C])[C]([C])[O])=O;235.1722:[C]([C])[C]([C])[C][C](C(=C([C])[C])[C]([C])[C])OC([C])=O;262.1627:C([C])([C])=[C][C]([C]C([C])([C])[C]C(=[C])[C]([C])[O])OC([C])=O;263.1658:C=1([C])[C][C]([C]C([C])([C])C1[C][C])OC([C]([C])[C]([C])[O])=O;279.1695:C=1([C])[C][C]([C]C([C])([C])C1[C]([C])OC([C])=O)OC([C][C])=O 520.303618368 CNP0085005 C29H44O8 105.0697:[C8H10-H]+;113.0349:[C5H7O3-2H]+;114.0422:[C5H7O3-H]+;132.08:[C6H10O3+H]+H+;170.1047:[C9H15O3-H]+;235.1722:[C15H24O2-H]+;262.1627:[C16H23O3-H]+;263.1658:[C16H25O3-2H]+;279.1695:[C16H23O4]+ UHFFFAOYSA NYZTVYMLRZLUBV 22.30519522871681 105.0697_10.0;113.0349_6.2;114.0422_5.7;132.08_8.6;170.1047_18.6;235.1722_3.1;262.1627_147.5;263.1658_14.3;279.1695_3.8 9 29 569 569_CNP0085005 0.49040595450309893 0.1589935641218343 InChI=1S/C29H44O8/c1-11-21-13(3)22(30)15(5)25(34-21)16(6)23(31)14(4)24(32)17(7)29-20(10)28(33)19(9)26(35-29)18(8)27(12-2,36-28)37-29/h14,16-20,24,26,32-33H,11-12H2,1-10H3 1504.0;1680.0;1780.0;1915.0;1244.0;696.0;1504.0;1056.0 2 105.0697:[C]([C])[c]c([C])[c][c][C];132.08:[C]([C])C([C][C])(O[C][O])[O];170.1047:[C]([C])(C([C]([C])c([c][C])o)=O)[C][O];188.1431:[C]([C])C([C][C])(OC([C][C])([C][C])[O])[O];216.1374:[C]([C])C1([C]([C])[C]([C]([C])C([C][C])([O])O1)[O])[O];217.1413:[C]([C])C1([C]([C])[C]([C]([C])C([C][C])([O])O1)[O])[O];263.1658:[C]([C])c([c][C])oc([c][C])[C]([C])C([C]([C])[C]([C][C])[O])=O;279.1695:c1([C])c([C])oc(c([C])c1=O)[C]([C])C([C]([C])[C]([C][C])[O])=O 520.303618368 CNP0241161 C29H44O8 105.0697:[C8H11-2H]+;132.08:[C6H10O3+H]+H+;170.1047:[C9H13O3]+H+;188.1431:[C10H18O3+H]+H+;216.1374:[C11H19O4]+H+;217.1413:[C11H19O4+H]+H+;263.1658:[C16H25O3-2H]+;279.1695:[C16H22O4]+H+ UHFFFAOYSA DZCOUGLKWPXZPW 18.579344686741575 105.0697_10.0;132.08_8.6;170.1047_18.6;188.1431_104.7;216.1374_40.0;217.1413_5.2;263.1658_14.3;279.1695_3.8 8 29 569 569_CNP0241161 0.47522144224795265 0.1285912358762525 InChI=1S/C29H44O8/c1-8-10-11-12-23(31)36-20-15-21-26(34-7)37-27(35-19(5)30)29(21)22(16-20)28(6,14-13-17(3)9-2)18(4)24(32)25(29)33/h9,13,15,18,20,22,24-27,32-33H,2,8,10-12,14,16H2,1,3-7H3 1244.0;1604.0;1592.0;1492.0;1504.0;1392.0;1404.0;1504.0 2 91.0544:[C](=[C])[C]=[C][C][C][C];113.0349:C([C])(=O)O[C][C][C][O];114.0422:C([C])(=O)O[C][C][C][O];216.1374:[C]([C])[C][C][C]C(=O)O[C][C]=[C][C](O[C])[O];233.1649:[C](=[C])C([C])=[C][C]C1([C])[C]([C])[C]([C]([C][C]1[C])[O])[O];234.1681:[C](=[C])C([C])=[C][C]C1([C])[C]([C])[C]([C]([C][C]1[C])[O])[O];235.1722:[C](=[C])C([C])=[C][C]C1([C])[C]([C])[C]([C]([C][C]1[C])[O])[O];279.1695:[C](=[C])C([C])=[C][C][C]([C])[C]([C])[C]([C]([C][C]OC([C])=O)[O])[O] 520.303618368 CNP0199153 C29H44O8 91.0544:[C7H9-2H]+;113.0349:[C5H6O3-H]+;114.0422:[C5H6O3]+;216.1374:[C11H17O4+2H]+H+;233.1649:[C15H23O2-2H]+;234.1681:[C15H23O2-H]+;235.1722:[C15H23O2]+;279.1695:[C16H24O4-H]+ UHFFFAOYSA DFOVJJUJVJRZRW 15.026651602125373 91.0544_6.2;113.0349_6.2;114.0422_5.7;216.1374_40.0;233.1649_57.1;234.1681_11.9;235.1722_3.1;279.1695_3.8 8 29 569 569_CNP0199153 0.45804671204339825 0.1041620233032525 InChI=1S/C29H44O8/c1-16(2)13-21(33)34-15-29-12-9-20-27(5,6)10-8-11-28(20,7)25(29)24-23(35-17(3)31)22(19(29)14-30)26(37-24)36-18(4)32/h14,16,19-20,22-26H,8-13,15H2,1-7H3 1244.0;1144.0;1492.0;1044.0;1392.0;1392.0 2 113.0349:C([C])(=O)O[C]O[C][C];114.0422:C([C])(=O)O[C]O[C][C];170.1047:[C]([C])([C])[C]C(=O)O[C][C][C][C]=O;233.1649:[C]1[C][C]C2([C])[C]([C][C][C]([C]O[C]=O)[C]2)C1([C])[C];234.1681:[C]1[C][C]C2([C])[C]([C][C][C]([C]O[C]=O)[C]2)C1([C])[C];235.1722:[C]1[C][C]C2([C])[C]([C][C][C]([C]O[C]=O)[C]2)C1([C])[C] 520.303618368 CNP0436312 C29H44O8 113.0349:[C5H6O3-H]+;114.0422:[C5H6O3]+;170.1047:[C9H13O3]+H+;233.1649:[C15H23O2-2H]+;234.1681:[C15H23O2-H]+;235.1722:[C15H23O2]+ UHFFFAOYSA YSEYGFXBBKGQLJ 12.171952650464366 113.0349_6.2;114.0422_5.7;170.1047_18.6;233.1649_57.1;234.1681_11.9;235.1722_3.1 6 29 569 569_CNP0436312 0.43922081609558583 0.0957180501974 InChI=1S/C29H44O8/c1-11-21(30)13(3)26-16(6)24(32)18(8)29(36-26)19(9)25(33)17(7)28(34,37-29)20(10)27-15(5)23(31)14(4)22(12-2)35-27/h13,16-20,25-26,33-34H,11-12H2,1-10H3 1056.0;1156.0;1915.0;1056.0;1056.0;708.0 2 105.0697:[C]([C])[c]c([C])[c][c][C];132.08:[C]([C])([C]([C][C])[O])[C]([O])[O];170.1047:[C]([C])C([C]([C])[C]([C]([C])[C]=O)[O])=O;216.1374:[C]1([C])[C]([C]([C])C([C][C])([O])OC1([C][C])[O])[O];217.1413:[C]1([C])[C]([C]([C])C([C][C])([O])OC1([C][C])[O])[O];279.1695:c1([C])c([C])oc(c([C])c1=O)[C]([C])[C]([C]([C])[C]([C][C])[O])[O] 520.303618368 CNP0229131 C29H44O8 105.0697:[C8H11-2H]+;132.08:[C6H11O3]+H+;170.1047:[C9H14O3]+;216.1374:[C11H19O4]+H+;217.1413:[C11H19O4+H]+H+;279.1695:[C16H23O4]+ UHFFFAOYSA LEPZJIOTHLJGCD 11.185224113836355 105.0697_10.0;132.08_8.6;170.1047_18.6;216.1374_40.0;217.1413_5.2;279.1695_3.8 6 29 569 569_CNP0229131 0.4433350672545292 0.0856161463633768 InChI=1S/C29H44O8/c1-11-21-13(3)22(30)15(5)26(36-21)16(6)23(31)14(4)24(32)18(8)28(34)37-27-17(7)25(33)19(9)29(35,12-2)20(27)10/h14,16-20,24,27,32,35H,11-12H2,1-10H3 1915.0;1044.0;1044.0;1244.0;696.0;808.0;708.0 2 105.0697:[C]([C])[c]c([C])[c][c][C];113.0349:[C]([C])([C]=O)[C]O[C]=O;114.0422:[C]([C])([C]=O)[C]O[C]=O;132.08:[C]([C])[C]([C]([C])C(=O)[O])[O];170.1047:[C]([C])(C([C][C])=O)[C]([C]([C])[C]=O)[O];263.1658:[C]([C])c([c][C])oc([c][C])[C]([C])C([C]([C])[C]([C][C])[O])=O;279.1695:c1([C])c([C])oc(c([C])c1=O)[C]([C])C([C]([C])[C]([C][C])[O])=O 520.303618368 CNP0260641 C29H44O8 105.0697:[C8H11-2H]+;113.0349:[C5H5O3]+;114.0422:[C5H5O3]+H+;132.08:[C6H10O3+H]+H+;170.1047:[C9H14O3]+;263.1658:[C16H25O3-2H]+;279.1695:[C16H22O4]+H+ UHFFFAOYSA NBQRYMOOBSMQSG 10.004756499557246 105.0697_10.0;113.0349_6.2;114.0422_5.7;132.08_8.6;170.1047_18.6;263.1658_14.3;279.1695_3.8 7 29 569 569_CNP0260641 0.4376270338144641 0.0779217872689686 InChI=1S/C29H44O8/c1-11-21(30)14(4)27(15(5)22(31)12-2)37-29(35)20(10)26(34)17(7)25(33)19(9)28-18(8)24(32)16(6)23(13-3)36-28/h14-15,17,19-20,26-27,34H,11-13H2,1-10H3 1915.0;1244.0;696.0;808.0;696.0 2 105.0697:[C]([C])[c]c([C])[c][c][C];132.08:[C]([C])[C]([C]([C])C(=O)[O])[O];170.1047:[C]([C])C([C]([C])[C]([C][C])O[C]=O)=O;263.1658:[C]([C])c([c][C])oc([c][C])[C]([C])C([C]([C])[C]([C][C])[O])=O;279.1695:c1([C])c([C])oc(c([C])c1=O)[C]([C])C([C]([C])[C]([C][C])[O])=O 520.303618368 CNP0246034 C29H44O8 105.0697:[C8H11-2H]+;132.08:[C6H10O3+H]+H+;170.1047:[C9H14O3]+;263.1658:[C16H25O3-2H]+;279.1695:[C16H22O4]+H+ UHFFFAOYSA RYEAMXLZTCITDA 9.105624823705083 105.0697_10.0;132.08_8.6;170.1047_18.6;263.1658_14.3;279.1695_3.8 5 29 569 569_CNP0246034 0.4330029054624803 0.0591007734807625 InChI=1S/C29H44O8/c1-17(30)35-16-29(34)13-9-22-27(5)11-7-10-26(3,4)21(27)8-12-28(22,6)23(29)15-20(32)19-14-24(33)37-25(19)36-18(2)31/h14,20-23,25,32,34H,7-13,15-16H2,1-6H3 708.0;808.0;1244.0;796.0;1392.0 2 113.0349:C1(=[C]C(=O)O[C]1)[C][O];114.0422:C1(=[C]C(=O)O[C]1)[C][O];132.08:[C]([C])[C]([C]OC([C])=O)[O];170.1047:[C]([C][C][C][C])[C]([C]OC([C])=O)[O];263.1658:[C]1[C][C][C]([C])[C]2[C][C]C([C]OC([C])=O)([C]([C])C12[C])[O] 520.303618368 CNP0135854 C29H44O8 113.0349:[C5H4O3]+H+;114.0422:[C5H4O3+H]+H+;132.08:[C6H10O3+H]+H+;170.1047:[C9H14O3]+;263.1658:[C16H25O3-2H]+ UHFFFAOYSA CQEKWFACITVTKT 6.906277293782162 113.0349_6.2;114.0422_5.7;132.08_8.6;170.1047_18.6;263.1658_14.3 5 29 569 569_CNP0135854 0.4170926747422824 0.0485425745486355 InChI=1S/C29H44O8/c1-9-16(3)11-12-28(8)18(5)13-24(32)29-22(26(34-19(6)30)37-27(29)35-20(7)31)14-21(15-23(28)29)36-25(33)17(4)10-2/h9,11,17-18,21-24,26-27,32H,1,10,12-15H2,2-8H3 1244.0;1504.0;1404.0;1504.0;1504.0 2 91.0544:[C](=[C])[C]=[C][C][C][C];113.0349:C([C])(=O)O[C][C][C][O];114.0422:C([C])(=O)O[C][C][C][O];263.1658:[C](=[C])C([C])=[C][C][C]([C])[C]([C])[C][C]([C][C]OC([C])=O)[O];279.1695:[C](=[C])C([C])=[C][C][C]([C])[C]([C])[C][C]([C][C](OC([C])=O)[O])[O] 520.3036183679999 CNP0299697 C29H44O8 91.0544:[C7H9-2H]+;113.0349:[C5H6O3-H]+;114.0422:[C5H6O3]+;263.1658:[C16H24O3-H]+;279.1695:[C16H24O4-H]+ UHFFFAOYSA SISPBFQULSGJCZ 5.672488880303638 91.0544_6.2;113.0349_6.2;114.0422_5.7;263.1658_14.3;279.1695_3.8 5 29 569 569_CNP0299697 0.4111637537748055 0.0195826896999383 InChI=1S/C29H44O8/c1-16(30)34-22-14-19-18(24-36-25(35-17(2)31)29(22,37-24)15-23(32)33)8-9-21-27(19,5)13-10-20-26(3,4)11-7-12-28(20,21)6/h18-22,24-25H,7-15H2,1-6H3,(H,32,33) 1504.0;1404.0;1492.0 2 113.0349:C([C])(=O)O[C]O[C][C];114.0422:C([C])(=O)O[C]O[C][C];317.116:[C][C][C][C]1O[C](C([C]C(=O)[O])([C]([C])OC([C])=O)O1)OC([C])=O 520.303618368 CNP0138244 C29H44O8 113.0349:[C5H6O3-H]+;114.0422:[C5H6O3]+;317.116:[C14H19O8+H]+H+ UHFFFAOYSA LKZQUBWXZWHULP 2.2883538955693674 113.0349_6.2;114.0422_5.7;317.116_2.4 3 29 569 569_CNP0138244 0.39527218626330507 1.0 InChI=1S/C15H15NO4/c1-2-20-15(19)11-13(17)10-7-3-5-9-6-4-8-16(12(9)10)14(11)18/h3,5,7,18H,2,4,6,8H2,1H3/p-1 1877.0;1713.0;1713.0;753.0;1613.0;1877.0;1977.0;796.0;696.0;460.0;360.0 2 79.0208:[c]([c])c([c])c=O;91.0546:[c]([c])[c][c]c([c])[C];105.0442:[c]([c])c([c][c][c])c=O;130.0643:[c]1[c][c][c]c2c1[C][C][C]n2;197.0768:[C]([C])OC(c(c=O)c(n[C][C][C])[O-])=O;217.0884:[C]([C])OC([c]c(c([c][c])[c]c([c])[C][C])=O)=O;218.0977:[C]([C])OC([c]c(c([c][c])[c]c([c])[C][C])=O)=O;243.092:[C]([C])OC([c]c(n1[C][C][C]c2[c][c][c][c]c21)[O-])=O;245.1082:[C]([C])OC([c]c(n1[C][C][C]c2[c][c][c][c]c21)[O-])=O;255.0905:[C]([C])OC(c1c(c2[c][c][c]c3[C][C][C]n(c32)[c]1)=O)=O;256.0985:[C]([C])OC(c1c(c2[c][c][c]c3[C][C][C]n(c32)[c]1)=O)=O 272.09283150791003 CNP0027647 C15H14NO4- 79.0208:[C5H2O]+H+;91.0546:[C7H5+H]+H+;105.0442:[C7H3O+H]+H+;130.0643:[C9H9N-H]+;197.0768:[C9H11NO4]+;217.0884:[C13H12O3]+H+;218.0977:[C13H12O3+H]+H+;243.092:[C14H14NO3-H]+;245.1082:[C14H14NO3]+H+;255.0905:[C15H14NO3-H]+;256.0985:[C15H14NO3]+ UHFFFAOYSA NPYNQXKLKVFHIM 647.2817211658306 79.0208_303.7;91.0546_247.8;105.0442_171.8;130.0643_175.8;197.0768_363.6;217.0884_439.6;218.0977_303.7;243.092_999.0;245.1082_367.6;255.0905_383.6;256.0985_439.6 11 13 572 572_CNP0027647 1.0 0.9864297128943844 InChI=1S/C18H12N2O/c21-18-15(14-5-1-2-6-17(14)20-18)11-12-7-8-16-13(10-12)4-3-9-19-16/h1-11H,(H,20,21) 2185.0;1465.0;448.0;653.0;1684.0;1977.0;961.0;1061.0;360.0;460.0 2 79.0208:[c]([c])[C]=[C][C][O];91.0546:[c]1[c][c]c([C])[c][c]1;130.0643:[c]1[c][c]nc2[c][c][c][c]c12;197.0768:[c]1[c][c]nc2[c][c]c([c]c12)[C]=[C]C(=[N])[O];217.0884:[c]1[c][c]nc2[c][c]c([c]c12)[C]=C3c([c])[c]N=[C]3;218.0977:[c]1[c][c]nc2[c][c]c([c]c12)[C]=[C]c([c])[c][c][c];243.092:[c]1[c][c]c([C]=[C]c2[c][c]c3c([c][c][c]n3)[c]2)c([c]1)[N];245.1082:[c]1[c][c]c([C]=[C]c2[c][c]c3c([c][c][c]n3)[c]2)c([c]1)[N];255.0905:[c]1[c][c]c2C(=[C]c3[c][c]c4c([c][c][c]n4)[c]3)[C]=Nc2[c]1;256.0985:[c]1[c][c]c2C(=[C]c3[c][c]c4c([c][c][c]n4)[c]3)[C]=Nc2[c]1 272.094963004 CNP0397795 C18H12N2O 79.0208:[C5H3O]+;91.0546:[C7H4+2H]+H+;130.0643:[C9H6N+H]+H+;197.0768:[C12H8N2O]+H+;217.0884:[C15H7N2+H]+H+;218.0977:[C16H10N+H]+H+;243.092:[C17H11N2]+;245.1082:[C17H11N2+H]+H+;255.0905:[C18H10N2]+H+;256.0985:[C18H10N2+H]+H+ UHFFFAOYSA NRUSUSGSMWNSBP 638.4979223713933 79.0208_303.7;91.0546_247.8;130.0643_175.8;197.0768_363.6;217.0884_439.6;218.0977_303.7;243.092_999.0;245.1082_367.6;255.0905_383.6;256.0985_439.6 10 13 572 572_CNP0397795 0.9865222054767335 0.9841064409355414 InChI=1S/C9H11N5O5/c10-9-13-5-4(7(17)14-9)12-6(16)2(11-5)1-3(15)8(18)19/h1,4-5,9,11,13H,10H2,(H,12,16)(H,14,17)(H,18,19)/p+3 1001.0;958.0;958.0;1058.0;961.0;1061.0;360.0;460.0 2 130.0643:C([C][N+]=[C][O])(=N[C][N+])[O];197.0768:C1(=[C][C]=O)C(=[N+][C]([C]([N+]1)[N])C(=[N])[O])[O];217.0884:C(=[C]C(C([O])=O)=O)(C(=[N+])[O])[N+][C][N][C][N+];218.0977:C(=[C]C(C([O])=O)=O)(C(=[N+])[O])[N+][C][N][C][N+];243.092:[C](=[C]C(C([O])=O)=O)[N+][C]1[C](C(=N[C]([N+])[N]1)[O])[N+];245.1082:[C](=[C]C(C([O])=O)=O)[N+][C]1[C](C(=N[C]([N+])[N]1)[O])[N+];255.0905:C1(=[C]C(C([O])=O)=O)[C]=[N+][C]2[C]([N+]1)[N][C]([N+])N=C2[O];256.0985:C1(=[C]C(C([O])=O)=O)[C]=[N+][C]2[C]([N+]1)[N][C]([N+])N=C2[O] 272.09784780827 CNP0101044 C9H14N5O5+3 130.0643:[C4H8N3O2]+;197.0768:[C7H9N4O3]+;217.0884:[C7H12N4O4]+H+;218.0977:[C7H12N4O4+H]+H+;243.092:[C8H13N5O4]+;245.1082:[C8H13N5O4+H]+H+;255.0905:[C9H12N5O4]+H+;256.0985:[C9H12N5O4+H]+H+ UHFFFAOYSA WDBAJJIOXHBVFT 636.9941108991371 130.0643_175.8;197.0768_363.6;217.0884_439.6;218.0977_303.7;243.092_999.0;245.1082_367.6;255.0905_383.6;256.0985_439.6 8 13 572 572_CNP0101044 0.9716622197125429 0.931038006527156 InChI=1S/C16H17O2P/c17-19(18-13-14-11-12-14,15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-10,14H,11-13H2 724.0;364.0;992.0;1092.0;1240.0;1440.0;644.0;544.0 2 138.9917:[c]1[c][c][c]c([c]1)[P](=O)[O];197.0768:[c]1[c][c][c]c([c]1)[P](=O)O[C][C]2[C][C]2;217.0884:[c]1[c][c][c]c([c]1)P(c2[c][c][c][c][c]2)O[C];218.0977:[c]1[c][c][c]c([c]1)P(c2[c][c][c][c][c]2)O[C];243.092:[c]1[c][c][c]c([c]1)P(c2[c][c][c][c][c]2)O[C][C][C];245.1082:[c]1[c][c][c]c([c]1)P(c2[c][c][c][c][c]2)O[C][C][C];255.0905:[c]1[c][c][c]c([c]1)P(c2[c][c][c][c][c]2)O[C][C]3[C][C]3;256.0985:[c]1[c][c][c]c([c]1)P(c2[c][c][c][c][c]2)O[C][C]3[C][C]3 272.09661641400004 CNP0037815 C16H17O2P 138.9917:[C6H5O2P-H]+;197.0768:[C10H12O2P+H]+H+;217.0884:[C13H12OP+H]+H+;218.0977:[C13H12OP+2H]+H+;243.092:[C15H15OP]+H+;245.1082:[C15H15OP+2H]+H+;255.0905:[C16H17OP-H]+;256.0985:[C16H17OP]+ UHFFFAOYSA QNGRWNJDDFYXJF 602.6438833357014 138.9917_163.8;197.0768_363.6;217.0884_439.6;218.0977_303.7;243.092_999.0;245.1082_367.6;255.0905_383.6;256.0985_439.6 8 13 572 572_CNP0037815 0.9374526053545434 0.9309941645396476 InChI=1S/C15H16N2OS/c18-14-4-3-12(13-2-1-5-19-13)15-11-6-10(7-16-8-11)9-17(14)15/h1-5,10-11,16H,6-9H2 2206.0;1842.0;753.0;653.0;753.0;653.0;843.0;743.0 2 91.0546:[c]([c][c])[c]-[c][c][c];197.0768:[c]([c][c])[c]-c1[c][c]c(n2[C][C][C][C]c12)=O;217.0884:[c]1[c][c]sc1-[c]c2[C]3[C][C]([C][N][C]3)[C]n2;218.0977:[c]1[c][c]sc1-[c]c2[C]3[C][C]([C][N][C]3)[C]n2;243.092:[c]1[c][c]sc1-c([c][c])c2[C]3[C][C]([C][N][C]3)[C]n2;245.1082:[c]1[c][c]sc1-c([c][c])c2[C]3[C][C]([C][N][C]3)[C]n2;255.0905:[c]1[c][c]sc1-c2[c][c][c]n3[C][C]4[C][C]([C][N][C]4)c23;256.0985:[c]1[c][c]sc1-c2[c][c][c]n3[C][C]4[C][C]([C][N][C]4)c23 272.098334132 CNP0006900 C15H16N2OS 91.0546:[C7H5+H]+H+;197.0768:[C13H11NO]+;217.0884:[C12H14N2S-H]+;218.0977:[C12H14N2S]+;243.092:[C14H16N2S-H]+;245.1082:[C14H16N2S]+H+;255.0905:[C15H16N2S-H]+;256.0985:[C15H16N2S]+ UHFFFAOYSA XSEHVHDBJGYDGF 602.6155052185675 91.0546_247.8;197.0768_363.6;217.0884_439.6;218.0977_303.7;243.092_999.0;245.1082_367.6;255.0905_383.6;256.0985_439.6 8 13 572 572_CNP0006900 0.9481438882315453 0.8679188200734943 InChI=1S/C18H12N2O/c19-12-14-8-4-10-16-15(14)9-5-11-17(16)20-18(21)13-6-2-1-3-7-13/h1-11H,(H,20,21) 1937.0;1729.0;713.0;1784.0;448.0;1584.0;1684.0;1450.0;360.0;460.0 2 79.0208:[c]([c])c([c])[C][O];91.0546:[c]1[c][c][c]c([c])[c]1;105.0442:[c]1[c][c][c]c([c]1)[C][O];130.0643:[c]1[c][c][c]c([c]1)[C]=N[c][c];197.0768:[c]1[c][c]c2c([c][c][c]c2N=[C][O])c1C#N;217.0884:[c]1[c][c][c]c([c]1)[C]=Nc2[c][c][c][c]c2[c][c][c];218.0977:[c]1[c][c][c]c([c]1)[C]=Nc2[c][c][c][c]c2[c][c][c];243.092:[c]1[c][c][c]c([c]1)[C]=Nc2[c][c][c]c3c([c][c][c]c32)[C];255.0905:[c]1[c][c][c]c([c]1)[C]=Nc2[c][c][c]c3c([c][c][c]c32)C#N;256.0985:[c]1[c][c][c]c([c]1)[C]=Nc2[c][c][c]c3c([c][c][c]c32)C#N 272.094963004 CNP0263137 C18H12N2O 79.0208:[C5H4O-H]+;91.0546:[C7H4+2H]+H+;105.0442:[C7H6O-H]+;130.0643:[C9H5N+2H]+H+;197.0768:[C12H7N2O+H]+H+;217.0884:[C16H10N]+H+;218.0977:[C16H10N+H]+H+;243.092:[C18H10N+2H]+H+;255.0905:[C18H10N2]+H+;256.0985:[C18H10N2+H]+H+ UHFFFAOYSA PHHRIVAUDVQIFC 561.7879876893883 79.0208_303.7;91.0546_247.8;105.0442_171.8;130.0643_175.8;197.0768_363.6;217.0884_439.6;218.0977_303.7;243.092_999.0;255.0905_383.6;256.0985_439.6 10 13 572 572_CNP0263137 0.9117580000606117 0.8661140213536225 InChI=1S/C18H12N2O/c21-18-13-6-2-4-8-15(13)20-10-9-12-11-5-1-3-7-14(11)19-16(12)17(18)20/h1-10,12,19H 1877.0;1596.0;653.0;1224.0;653.0;1967.0;796.0;696.0;843.0;743.0 2 79.0208:[c]([c])[c][c][C]=O;91.0546:[c]1[c][c]c([c][c]1)[C];105.0442:[c]1[c][c]c([c][c]1)[C]=O;130.0643:[c]1[c][c]c2[C]([C])[C][N]c2[c]1;197.0768:[c]1[c][c]c2c([c]1)N3[C]=[C][C]C(=C3C2=O)[N];217.0884:[c]1[c][c]c2c([c]1)N3[C]=[C][C]4c([c])[c][N]C4=C3[C]2;243.092:[c]1[c][c]c2[C]3[C]=[C]N(c4[c][c][c][c][c]4)[C]=C3[N]c2[c]1;245.1082:[c]1[c][c]c2[C]3[C]=[C]N(c4[c][c][c][c][c]4)[C]=C3[N]c2[c]1;255.0905:[c]1[c][c]c2[C]3[C]=[C]N4c5[c][c][c][c]c5[C]C4=C3[N]c2[c]1;256.0985:[c]1[c][c]c2[C]3[C]=[C]N4c5[c][c][c][c]c5[C]C4=C3[N]c2[c]1 272.094963004 CNP0018660 C18H12N2O 79.0208:[C5H2O]+H+;91.0546:[C7H4+2H]+H+;105.0442:[C7H4O]+H+;130.0643:[C9H7N]+H+;197.0768:[C12H8N2O]+H+;217.0884:[C15H9N2]+;243.092:[C17H12N2-H]+;245.1082:[C17H12N2]+H+;255.0905:[C18H12N2-H]+;256.0985:[C18H12N2]+ UHFFFAOYSA FDSYNUNNVYJDHT 560.6197744676317 79.0208_303.7;91.0546_247.8;105.0442_171.8;130.0643_175.8;197.0768_363.6;217.0884_439.6;243.092_999.0;245.1082_367.6;255.0905_383.6;256.0985_439.6 10 13 572 572_CNP0018660 0.9151630673398766 0.7983896594659683 InChI=1S/C15H16N2OS/c18-15(10-5-6-10)17-8-7-11(9-17)14-16-12-3-1-2-4-13(12)19-14/h1-4,10-11H,5-9H2 1691.0;1186.0;1191.0;1291.0;1396.0;1596.0;843.0;743.0 2 130.0643:[C]1[C][C]([C][N]1)c([n])s;197.0768:[C]1[C][C]1C(N2[C][C][C]([C]2)c([n])s)=O;217.0884:[c]1[c][c]c2c([c]1)sc([C]3[C][C]N([C]3)[C])n2;218.0977:[c]1[c][c]c2c([c]1)sc([C]3[C][C]N([C]3)[C])n2;243.092:[c]1[c][c]c2c([c]1)sc([C]([C])[C][N][C][C]3[C][C]3)n2;245.1082:[c]1[c][c]c2c([c]1)sc([C]([C])[C][N][C][C]3[C][C]3)n2;255.0905:[c]1[c][c]c2c([c]1)sc([C]3[C][C]N([C]3)[C][C]4[C][C]4)n2;256.0985:[c]1[c][c]c2c([c]1)sc([C]3[C][C]N([C]3)[C][C]4[C][C]4)n2 272.098334132 CNP0014161 C15H16N2OS 130.0643:[C5H7N2S+2H]+H+;197.0768:[C9H12N2OS]+H+;217.0884:[C12H11N2S+H]+H+;218.0977:[C12H11N2S+2H]+H+;243.092:[C14H14N2S]+H+;245.1082:[C14H14N2S+2H]+H+;255.0905:[C15H16N2S-H]+;256.0985:[C15H16N2S]+ UHFFFAOYSA GBWBDNCBIASPQG 516.7830329401334 130.0643_175.8;197.0768_363.6;217.0884_439.6;218.0977_303.7;243.092_999.0;245.1082_367.6;255.0905_383.6;256.0985_439.6 8 13 572 572_CNP0014161 0.8665320277436945 0.2750705745831539 InChI=1S/C18H12N2O/c1-21-15-10-11-7-9-20-14-5-3-2-4-12(14)13-6-8-19-17(15)16(13)18(11)20/h2-10H,1H3 2549.0;2548.0;2450.0;2242.0;653.0;1224.0;2650.0 2 79.0208:[c]([c][c]O[C])[c];91.0546:[c]([c][c][c][c][c])[c];105.0442:[c]1[c]c([c][c][c]1)O[C];130.0643:[c]([c])c([c][c][c][n])[c][c][c];197.0768:[c]1[c][c]c2c(c([c]c3[c][c]nc32)O[C])n1;217.0884:[c]1[c][c]c2c3[c][c]n[c]c3c4[c][c][c]n4c2[c]1;218.0977:[c]1[c][c]c2c([c][c])c([c])c3c([c][c]n3c2[c]1)[c] 272.094963004 CNP0287380 C18H12N2O 79.0208:[C5H4O-H]+;91.0546:[C7H5+H]+H+;105.0442:[C7H4O]+H+;130.0643:[C9H6N+H]+H+;197.0768:[C12H8N2O]+H+;217.0884:[C15H8N2]+H+;218.0977:[C16H9N+2H]+H+ UHFFFAOYSA YXPUKIVVULSJNK 178.04815495825784 79.0208_303.7;91.0546_247.8;105.0442_171.8;130.0643_175.8;197.0768_363.6;217.0884_439.6;218.0977_303.7 7 13 572 572_CNP0287380 0.5729433411116447 1.0 InChI=1S/C13H12N4O2/c1-6-4-8-9(5-7(6)2)15-11-10(14-8)12(18)17(3)13(19)16-11/h4-5H,1-3H3,(H,15,16,19) 2450.0;1224.0;1574.0;1674.0;753.0;1326.0;1574.0;2077.0;1326.0;1226.0;2242.0;1877.0;2185.0;2142.0;1326.0;1001.0;1101.0;1977.0;1226.0;653.0;1629.0;958.0;1353.0;961.0;961.0;1061.0;1001.0;2036.0;753.0;653.0;653.0;1058.0;1224.0;1224.0;1324.0;765.0;653.0;360.0;460.0;405.0 2 77.0375:[c]([C])[c][c][c][c];81.0693:c([C])([c])c([C])[c];89.0376:[c]1[c][c][c][c]c1[C];91.0544:[c]1[c][c][c][c]c1[C];102.0466:[n]c(n([C])c=O)[O];103.0542:c1([C])[c][c][c][c]c1[C];104.0497:[c]1[c][c]c([c]c1[C])[n];105.0448:c1([c])c([c])n[c][c]n1;117.0561:c1([C])[c][c]c([c]c1[C])[n];118.0645:c1([C])[c][c]c([c]c1[C])[n];128.0491:c([c][n])(n([C])c([n])[O])=O;129.0465:[c]([C])[c]c1c([c])n[c][c]n1;130.0388:[c]([C])[c]c1[c]n[c]c(n1)[n];130.0651:[c]([C])c([C])[c]c([c][c])n[c];131.0669:c1([C])[c]c(c([c]c1[C])[n])[n];142.0536:[c]1[c]c2c([c]c1[C])n[c][c]n2;143.0603:[c]1[c]c2c([c]c1[C])n[c][c]n2;145.0756:[c]([C])c([C])[c]c1[c]n[c][c]n1;153.0432:c1(c(c(n([C])c(n1)[O])=O)[n])[n];157.0724:c1([C])[c]c2c([c]c1[C])n[c][c]n2;163.0275:[c]1[c]nc2c(n1)nc(nc2=O)[O];169.0469:[c]1[c]c2c([c]c1[C])n[c]c(c=O)n2;169.0766:c1([C])[c]c2c([c]c1[C])n[c]c([c])n2;170.071:c1([C])[c]c2c([c]c1[C])nc([c]n2)[n];171.0746:c1([C])[c]c2c([c]c1[C])nc([c]n2)[n];172.0879:c1([C])[c]c2c([c]c1[C])nc([c]n2)[n];185.0571:[c]1[c]c2c([c]c1[C])nc([c]n2)n[c][O];197.0817:c1([C])[c][c]c([c]c1[C])n[c][c]c(n[C])=O;198.0656:c1([C])[c]c2c([c]c1[C])nc([c]n2)n[c][O];199.0707:c1([C])[c]c2c([c]c1[C])nc([c]n2)n[c][O];200.081:c1([C])[c]c2c([c]c1[C])nc([c]n2)n[c][O];215.0824:c1([C])[c]c2c([c]c1[C])nc([c]n2)nc([n])[O];216.0769:[c]([C])[c]c1[c]nc2c(n1)nc(n([C])c2=O)[O];217.0805:[c]([C])[c]c1[c]nc2c(n1)nc(n([C])c2=O)[O];218.0869:[c]([C])[c]c1[c]nc2c(n1)nc(n([C])c2=O)[O];225.0659:c1([C])[c]c2c([c]c1[C])nc3c(c(n[c]n3)=O)n2;226.0616:[c]1[c]c2c([c]c1[C])nc3c(c(nc(n3)[O])=O)n2;239.0922:c1([C])[c]c2c([c]c1[C])nc3c(c(n([C])[c]n3)=O)n2;240.0942:c1([C])[c]c2c([c]c1[C])nc3c(c(n([C])[c]n3)=O)n2;243.075:c1([C])[c]c2c([c]c1[C])nc3c(c(nc(n3)[O])=O)n2 256.096025624 CNP0313530 C13H12N4O2 77.0375:[C6H5]+;81.0693:[C6H8]+H+;89.0376:[C7H5]+;91.0544:[C7H5+H]+H+;102.0466:[C3H4N2O2+H]+H+;103.0542:[C8H8-H]+;104.0497:[C7H5N]+H+;105.0448:[C6H2N2+2H]+H+;117.0561:[C8H8N-H]+;118.0645:[C8H8N]+;128.0491:[C4H4N3O2+H]+H+;129.0465:[C8H5N2]+;130.0388:[C7H4N3]+;130.0651:[C9H8N]+;131.0669:[C8H8N2-H]+;142.0536:[C9H5N2]+H+;143.0603:[C9H5N2+H]+H+;145.0756:[C9H7N2+H]+H+;153.0432:[C5H4N4O2]+H+;157.0724:[C10H8N2]+H+;163.0275:[C6HN4O2+H]+H+;169.0469:[C10H5N2O]+;169.0766:[C11H8N2]+H+;170.071:[C10H8N3]+;171.0746:[C10H8N3]+H+;172.0879:[C10H8N3+H]+H+;185.0571:[C10H6N3O]+H+;197.0817:[C12H11N2O-2H]+;198.0656:[C11H9N3O-H]+;199.0707:[C11H9N3O]+;200.081:[C11H9N3O]+H+;215.0824:[C11H9N4O+H]+H+;216.0769:[C10H8N4O2]+;217.0805:[C10H8N4O2]+H+;218.0869:[C10H8N4O2+H]+H+;225.0659:[C12H7N4O+H]+H+;226.0616:[C11H6N4O2]+;239.0922:[C13H10N4O]+H+;240.0942:[C13H10N4O+H]+H+;243.075:[C12H9N4O2+H]+H+ UHFFFAOYSA VKQQRZQKCNYGNQ 849.4983675214668 77.0375_66.6;81.0693_21.4;89.0376_40.9;91.0544_185.5;102.0466_36.2;103.0542_999.0;104.0497_218.8;105.0448_114.2;117.0561_76.1;118.0645_195.0;128.0491_138.0;129.0465_28.5;130.0388_27.6;130.0651_570.9;131.0669_39.0;142.0536_31.9;143.0603_218.8;145.0756_71.4;153.0432_52.3;157.0724_47.6;163.0275_20.0;169.0469_19.0;169.0766_90.4;170.071_999.0;171.0746_76.1;172.0879_99.9;185.0571_21.9;197.0817_37.6;198.0656_761.1;199.0707_61.8;200.081_61.8;215.0824_44.7;216.0769_618.4;217.0805_104.7;218.0869_19.0;225.0659_24.7;226.0616_61.8;239.0922_299.7;240.0942_33.8;243.075_57.1 40 46 574 574_CNP0313530 1.0 0.9993065768664546 InChI=1S/C13H12N4O2/c1-8(18)19-16-13-15-12-9-4-3-7-14-10(9)5-6-11(12)17(13)2/h3-7H,1-2H3,(H,15,16) 2450.0;2450.0;2550.0;1326.0;1731.0;1224.0;1529.0;1226.0;1226.0;1326.0;2551.0;1226.0;1226.0;2551.0;1226.0;1326.0;1226.0;1326.0;1447.0;1224.0;1226.0;1629.0;1646.0;1531.0;810.0;1226.0;1326.0;1586.0;222.0;665.0;665.0;765.0;460.0;1225.0;1225.0;1225.0;1048.0;653.0;843.0;743.0;405.0 2 77.0375:[c]([c][c])[c][c][c];89.0376:[c]([c][c])[c][c][c][c];91.0544:[c]([c][c])[c][c][c][c];102.0466:C([C])(=O)O[N][c][n];103.0542:C([C])(=O)O[N][c][n];104.0497:[c]1[c][c]nc([c][c])[c]1;105.0448:[c]([c])c1[c]n[c]n1[C];115.0534:C([C])(=O)O[N][c]n[C];116.0491:C([C])(=O)O[N][c]n[C];117.0561:C([C])(=O)O[N][c]n[C];118.0645:[c]1[c][c]c([c])[c]c1n[C];128.0491:[c]1[c][c]nc2[c][c][c][c]c12;129.0465:C([C])(=O)O[N]c([n])n[C];130.0388:[c]1[c]c([c]c(c1n[C])[n])[n];130.0651:C([C])(=O)O[N]c([n])n[C];131.0669:C([C])(=O)O[N]c([n])n[C];142.0536:[c]1[c][c]nc2[c][c][c]c(c12)[n];143.0603:[c]1[c][c]nc2[c][c][c]c(c12)[n];145.0756:[c]1[c][c][c]c2c1n([C])c(n2)[N];153.0432:C([C])(=O)O[N]c1n[c][c]n1[C];157.0724:[c]1[c][c]nc2[c][c]c([c]c12)n[C];163.0275:[c]([c])c1[c]nc([N]OC([C])=O)n1;169.0469:[c]1[c]c([c]c2c1n([C])c(n2)[N])n[c];169.0766:[c]([c][c])c1[c][c][c]c2c1n[c]n2[C];170.071:[c]1[c][c]nc2[c][c]c3c(c12)n[c]n3;171.0746:[c]1[c][c]nc2[c][c]c(c(c12)[n])n[C];172.0879:[c]1[c][c]nc2[c][c]c(c(c12)[n])n[C];185.0571:[c]1[c][c]nc2[c][c][c]c(c12)n[c][N][O];197.0817:[c]1[c][c]nc2[c][c]c3c(c12)nc([N])n3[C];198.0656:[c]1[c][c]nc2[c][c]c3c(c12)nc([N][O])n3;199.0707:[c]1[c][c]nc2[c][c]c3c(c12)nc([N][O])n3;200.081:[c]1[c][c]nc2[c][c]c3c(c12)nc([N][O])n3;215.0824:[c]1[c][c]nc2[c][c]c3c(c12)nc([N][O])n3[C];216.0769:[c]1[c][c]c([c])c2c1n([C])c(n2)[N]OC([C])=O;217.0805:[c]1[c][c]c([c])c2c1n([C])c(n2)[N]OC([C])=O;218.0869:[c]1[c]c([c]c2c1n([C])c(n2)[N]OC([C])=O)[n];225.0659:[c]1[c][c]nc2[c][c]c3c(c12)nc([N]O[C][C])n3;226.0616:[c]1[c][c]nc2[c][c]c3c(c12)nc([N]O[C]=O)n3;239.0922:[c]1[c][c]nc2[c][c]c3c(c12)nc([N]O[C][C])n3[C];240.0942:[c]1[c][c]nc2[c][c]c3c(c12)nc([N]O[C][C])n3[C];243.075:[c]1[c][c]nc2[c][c]c3c(c12)nc([N]OC([C])=O)n3 256.096025624 CNP0256545 C13H12N4O2 77.0375:[C6H4]+H+;89.0376:[C7H5]+;91.0544:[C7H5+H]+H+;102.0466:[C3H4N2O2+H]+H+;103.0542:[C3H4N2O2+2H]+H+;104.0497:[C7H5N]+H+;105.0448:[C6H5N2]+;115.0534:[C4H7N2O2]+;116.0491:[C4H7N2O2]+H+;117.0561:[C4H7N2O2+H]+H+;118.0645:[C8H6N+H]+H+;128.0491:[C9H5N]+H+;129.0465:[C4H7N3O2]+;130.0388:[C7H5N3-H]+;130.0651:[C4H7N3O2]+H+;131.0669:[C4H7N3O2+H]+H+;142.0536:[C9H5N2]+H+;143.0603:[C9H5N2+H]+H+;145.0756:[C8H6N3]+H+;153.0432:[C6H7N3O2]+;157.0724:[C10H8N2]+H+;163.0275:[C7H6N3O2-H]+;169.0469:[C9H7N4-2H]+;169.0766:[C11H8N2]+H+;170.071:[C10H5N3+2H]+H+;171.0746:[C10H8N3]+H+;172.0879:[C10H8N3+H]+H+;185.0571:[C10H6N3O]+H+;197.0817:[C11H9N4]+;198.0656:[C10H6N4O]+;199.0707:[C10H6N4O]+H+;200.081:[C10H6N4O+H]+H+;215.0824:[C11H9N4O+H]+H+;216.0769:[C11H10N3O2]+;217.0805:[C11H10N3O2]+H+;218.0869:[C10H9N4O2]+H+;225.0659:[C12H9N4O]+;226.0616:[C11H6N4O2]+;239.0922:[C13H12N4O-H]+;240.0942:[C13H12N4O]+;243.075:[C12H9N4O2+H]+H+ UHFFFAOYSA ZNLLBBZONQYLII 848.9093057015184 77.0375_66.6;89.0376_40.9;91.0544_185.5;102.0466_36.2;103.0542_999.0;104.0497_218.8;105.0448_114.2;115.0534_20.5;116.0491_223.6;117.0561_76.1;118.0645_195.0;128.0491_138.0;129.0465_28.5;130.0388_27.6;130.0651_570.9;131.0669_39.0;142.0536_31.9;143.0603_218.8;145.0756_71.4;153.0432_52.3;157.0724_47.6;163.0275_20.0;169.0469_19.0;169.0766_90.4;170.071_999.0;171.0746_76.1;172.0879_99.9;185.0571_21.9;197.0817_37.6;198.0656_761.1;199.0707_61.8;200.081_61.8;215.0824_44.7;216.0769_618.4;217.0805_104.7;218.0869_19.0;225.0659_24.7;226.0616_61.8;239.0922_299.7;240.0942_33.8;243.075_57.1 41 46 574 574_CNP0256545 0.5627172068671868 0.9717557200178316 InChI=1S/C13H12N4O2/c1-6-4-8-9(5-7(6)2)17(3)11-10(14-8)12(18)16-13(19)15-11/h4-5H,1-3H3,(H,16,18,19) 1834.0;1224.0;958.0;1058.0;710.0;1266.0;2185.0;1115.0;1015.0;915.0;1713.0;1713.0;1977.0;1613.0;1323.0;1571.0;2285.0;1877.0;610.0;1263.0;1629.0;2036.0;958.0;958.0;961.0;1584.0;958.0;958.0;1058.0;1015.0;1224.0;1224.0;1324.0;765.0;653.0;360.0;460.0;405.0 2 77.0375:[c]([C])[c][c][c][c];81.0693:c([C])([c])c([C])[c];89.0376:[c]1[c][c][c][c]c1[C];91.0544:[c]1[c][c][c][c]c1[C];103.0542:c1([C])[c][c][c][c]c1[C];104.0497:[c]1[c]c([c][c]c1[C])[n];105.0448:c1([c])[c]n([C])[c]-[c]n1;116.0491:c1([C])[c][c]c([c]c1[C])[n];117.0561:c1([C])[c][c]c([c]c1[C])[n];118.0645:c1([C])[c][c]c([c]c1[C])[n];128.0491:n([c]n[C])c(n[c][O])=O;129.0465:[c]([C])c([C])[c][c]c([c])n[c];130.0388:c1([c])c([c])n([C])c(-[c]n1)[n];130.0651:[c]([C])c([C])[c][c]c([c])n[c];131.0669:c1([C])[c]c(c([c]c1[C])[n])[n];142.0536:c1([C])[c]c([c][c]c1[C])n[c]-[c];143.0603:[c]([C])[c]c1c([c])n[c]-[c]n1[C];145.0756:[c]([C])[c]c1[c]n[c]-c([n])n1[C];153.0432:c1(-c(c(nc(n1)=O)[O])[n])n[C];157.0724:c1([C])[c]c([c][c]c1[C])n[c]-[c][n];163.0275:[c]1[c]nc2-c(nc(nc2[O])=O)n1;169.0469:c1([C])[c]c([c][c]c1[C])nc(-[c])[c][O];170.071:c1([C])[c]c2c([c]c1[C])nc(-[c]n2)[n];171.0746:c1([C])[c]c2c([c]c1[C])nc(-[c]n2)[n];172.0879:c1([C])[c]c2c([c]c1[C])n([C])[c]-[c]n2;185.0571:c1([c])c([c])n([C])c2-c([c]nc(n2)=O)n1;198.0656:c1([C])[c]c2c([c]c1[C])nc(-[c]n2)nc=O;199.0707:c1([C])[c]c2c([c]c1[C])nc(-[c]n2)nc=O;200.081:c1([C])[c]c2c([c]c1[C])nc(-[c]n2)nc=O;215.0824:c1([C])[c]c2c([c]c1[C])nc(-c(c([n])[O])n2)[n];216.0769:[c]([C])[c]c1[c]nc2-c(nc(nc2[O])=O)n1[C];217.0805:[c]([C])[c]c1[c]nc2-c(nc(nc2[O])=O)n1[C];218.0869:[c]([C])[c]c1[c]nc2-c(nc(nc2[O])=O)n1[C];225.0659:c1([C])[c]c2c([c]c1[C])nc3-c([c]nc(n3)=O)n2;226.0616:[c]1[c]c2c([c]c1[C])nc3-c(c(nc(n3)=O)[O])n2;239.0922:c1([C])[c]c2c([c]c1[C])n([C])c3-c([c]nc(n3)=O)n2;240.0942:c1([C])[c]c2c([c]c1[C])n([C])c3-c([c]nc(n3)=O)n2;243.075:c1([C])[c]c2c([c]c1[C])nc3-c(c(nc(n3)=O)[O])n2 256.096025624 CNP0302507 C13H12N4O2 77.0375:[C6H5]+;81.0693:[C6H8]+H+;89.0376:[C7H5]+;91.0544:[C7H5+H]+H+;103.0542:[C8H8-H]+;104.0497:[C7H5N]+H+;105.0448:[C6H4N2]+H+;116.0491:[C8H8N-2H]+;117.0561:[C8H8N-H]+;118.0645:[C8H8N]+;128.0491:[C4H4N3O2+H]+H+;129.0465:[C9H8N-H]+;130.0388:[C7H5N3-H]+;130.0651:[C9H8N]+;131.0669:[C8H8N2-H]+;142.0536:[C10H8N]+;143.0603:[C9H8N2-H]+;145.0756:[C8H7N3]+;153.0432:[C5H4N4O2]+H+;157.0724:[C10H8N2]+H+;163.0275:[C6HN4O2+H]+H+;169.0469:[C11H9NO-2H]+;170.071:[C10H8N3]+;171.0746:[C10H8N3]+H+;172.0879:[C11H11N2]+H+;185.0571:[C9H4N4O]+H+;198.0656:[C11H8N3O]+;199.0707:[C11H8N3O]+H+;200.081:[C11H8N3O+H]+H+;215.0824:[C11H9N4O+H]+H+;216.0769:[C10H8N4O2]+;217.0805:[C10H8N4O2]+H+;218.0869:[C10H8N4O2+H]+H+;225.0659:[C12H7N4O+H]+H+;226.0616:[C11H6N4O2]+;239.0922:[C13H10N4O]+H+;240.0942:[C13H10N4O+H]+H+;243.075:[C12H9N4O2+H]+H+ UHFFFAOYSA KPDQZGKJTJRBGU 825.5048977847956 77.0375_66.6;81.0693_21.4;89.0376_40.9;91.0544_185.5;103.0542_999.0;104.0497_218.8;105.0448_114.2;116.0491_223.6;117.0561_76.1;118.0645_195.0;128.0491_138.0;129.0465_28.5;130.0388_27.6;130.0651_570.9;131.0669_39.0;142.0536_31.9;143.0603_218.8;145.0756_71.4;153.0432_52.3;157.0724_47.6;163.0275_20.0;169.0469_19.0;170.071_999.0;171.0746_76.1;172.0879_99.9;185.0571_21.9;198.0656_761.1;199.0707_61.8;200.081_61.8;215.0824_44.7;216.0769_618.4;217.0805_104.7;218.0869_19.0;225.0659_24.7;226.0616_61.8;239.0922_299.7;240.0942_33.8;243.075_57.1 38 46 574 574_CNP0302507 0.6444179719050362 0.9705528249140688 InChI=1S/C13H12N4O2/c1-17(2)12-15-11(19-13(18)16-12)9-7-14-10-6-4-3-5-8(9)10/h3-7,14H,1-2H3 1225.0;1573.0;1773.0;1170.0;1674.0;1224.0;1989.0;665.0;348.0;348.0;448.0;853.0;973.0;1890.0;1073.0;1989.0;448.0;665.0;2297.0;1224.0;1478.0;1729.0;1378.0;2298.0;1070.0;1170.0;2197.0;970.0;970.0;1125.0;1225.0;1278.0;1070.0;1324.0;1224.0;1224.0;1025.0;610.0;820.0;720.0;405.0 2 77.0375:[c]1[c][c][c][c][c]1;89.0376:[c]1[c][c]c([c])[c][c]1;91.0544:[c]1[c][c]c([c])[c][c]1;102.0466:n([c][N][C])c(=O)o;103.0542:[c]1[c][c]c([c][c])[c][c]1;104.0497:[c]1[c][c][c]c([c]1)n[c];105.0448:c1([c])c([c]n[c]1)-[c][n];115.0534:n([c]N([C])[C])c(=O)o;116.0491:[c]1[c][c]c2[c][c]nc2[c]1;117.0561:[c]1[c][c]c2[c][c]nc2[c]1;118.0645:[c]1[c][c]c2[c][c]nc2[c]1;128.0491:n1[c]oc(nc1[N][C])=O;129.0465:[n]c(nc(=O)o)N([C])[C];130.0388:[c]1[c][c]c([c]-c([n])o)[c][c]1;130.0651:[n]c(nc(=O)o)N([C])[C];131.0669:[c]([c])c1c([c])c([c]n1)-[c][n];142.0536:n1[c]oc(nc1N([C])[C])=O;143.0603:[c]1[c][c]c2c([c]nc2[c]1)-[c][n];145.0756:c1([c]n[c][c]1)-[c]n[c]N([C])[C];153.0432:c1(-[c])nc(nc(=O)o1)N([C])[C];157.0724:[c]1[c][c]c2c([c]nc2[c]1)-[c]n[c];163.0275:c1([c]n[c][c]1)-c2n[c]nc(=O)o2;169.0469:[c]1[c][c]c2c([c]nc2[c]1)-c(n[c])o;169.0766:[c]1[c][c]c([c]-[c]n[c]N([C])[C])[c][c]1;170.071:[c]1[c][c]c2c([c]nc2[c]1)-[c]n[c][n];171.0746:[c]1[c][c]c2c([c]nc2[c]1)-[c]n[c][n];172.0879:[c]([c])c1[c]c([c]n1)-[c]n[c]N([C])[C];185.0571:[c]1[c][c]c2c([c]nc2[c]1)-c(n[c][n])o;197.0817:[c]1[c][c]c2c([c]nc2[c]1)-[c]nc([n])[N][C];198.0656:[c]1[c][c]c2c([c]nc2[c]1)-[c]n[c]nc=O;199.0707:[c]1[c][c]c2c([c]nc2[c]1)-[c]n[c]nc=O;200.081:[c]1[c][c]c2c([c]nc2[c]1)-c(n[c][N][C])o;215.0824:[c]1[c][c]c2c([c]nc2[c]1)-c(nc([n])[N][C])o;216.0769:c1([c])c([c]n[c]1)-c2nc(nc(=O)o2)N([C])[C];217.0805:c1([c])c([c]n[c]1)-c2nc(nc(=O)o2)N([C])[C];218.0869:c1([c])c([c]n[c]1)-c2nc(nc(=O)o2)N([C])[C];225.0659:[c]1[c][c]c2c([c]nc2[c]1)-[c]nc(nc=O)[N][C];226.0616:[c]1[c][c]c2c([c]nc2[c]1)-c3nc(nc(=O)o3)[N];239.0922:[c]1[c][c]c2c([c]nc2[c]1)-[c]nc(nc=O)N([C])[C];240.0942:[c]1[c][c]c2c([c]nc2[c]1)-[c]nc(nc=O)N([C])[C];243.075:[c]1[c][c]c2c([c]nc2[c]1)-c3nc(nc(=O)o3)[N][C] 256.096025624 CNP0294777 C13H12N4O2 77.0375:[C6H4]+H+;89.0376:[C7H4]+H+;91.0544:[C7H4+2H]+H+;102.0466:[C3H3N2O2+2H]+H+;103.0542:[C8H5+H]+H+;104.0497:[C7H6N]+;105.0448:[C6H3N2+H]+H+;115.0534:[C4H6N2O2]+H+;116.0491:[C8H6N]+;117.0561:[C8H6N]+H+;118.0645:[C8H6N+H]+H+;128.0491:[C4H3N3O2+2H]+H+;129.0465:[C4H6N3O2]+H+;130.0388:[C8H4NO]+;130.0651:[C4H6N3O2+H]+H+;131.0669:[C8H5N2+H]+H+;142.0536:[C5H6N3O2+H]+H+;143.0603:[C9H6N2]+H+;145.0756:[C8H8N3-H]+;153.0432:[C6H6N3O2]+H+;157.0724:[C10H6N2+2H]+H+;163.0275:[C7H2N3O2+2H]+H+;169.0469:[C10H6N2O-H]+;169.0766:[C11H10N2-H]+;170.071:[C10H6N3+H]+H+;171.0746:[C10H6N3+2H]+H+;172.0879:[C10H10N3]+;185.0571:[C10H6N3O]+H+;197.0817:[C11H9N4]+;198.0656:[C11H6N3O+H]+H+;199.0707:[C11H6N3O+2H]+H+;200.081:[C11H9N3O]+H+;215.0824:[C11H9N4O+H]+H+;216.0769:[C10H9N4O2-H]+;217.0805:[C10H9N4O2]+;218.0869:[C10H9N4O2]+H+;225.0659:[C12H9N4O]+;226.0616:[C11H6N4O2]+;239.0922:[C13H12N4O-H]+;240.0942:[C13H12N4O]+;243.075:[C12H9N4O2+H]+H+ UHFFFAOYSA FEEXVFKEKVBIFH 824.4830403578493 77.0375_66.6;89.0376_40.9;91.0544_185.5;102.0466_36.2;103.0542_999.0;104.0497_218.8;105.0448_114.2;115.0534_20.5;116.0491_223.6;117.0561_76.1;118.0645_195.0;128.0491_138.0;129.0465_28.5;130.0388_27.6;130.0651_570.9;131.0669_39.0;142.0536_31.9;143.0603_218.8;145.0756_71.4;153.0432_52.3;157.0724_47.6;163.0275_20.0;169.0469_19.0;169.0766_90.4;170.071_999.0;171.0746_76.1;172.0879_99.9;185.0571_21.9;197.0817_37.6;198.0656_761.1;199.0707_61.8;200.081_61.8;215.0824_44.7;216.0769_618.4;217.0805_104.7;218.0869_19.0;225.0659_24.7;226.0616_61.8;239.0922_299.7;240.0942_33.8;243.075_57.1 41 46 574 574_CNP0294777 0.5252645304269242 0.9471037434815264 InChI=1S/C13H12N4O2/c1-7-10-11(14-13(19)16-15-7)8-5-3-4-6-9(8)17(2)12(10)18/h3-6H,1-2H3,(H2,14,16,19) 653.0;1834.0;753.0;1539.0;1439.0;1439.0;1363.0;1934.0;1396.0;753.0;1396.0;1158.0;1078.0;1661.0;1078.0;1178.0;1278.0;1001.0;568.0;753.0;653.0;653.0;1058.0;511.0;611.0;1224.0;765.0;653.0;360.0;460.0;405.0 2 77.0375:[c]1[c][c][c][c][c]1;89.0376:[c]([c])c([c][c][c])[c];104.0497:[c]1[c][c][c]c([c]1)n[C];116.0491:[c]1[c][c][c]c([c]1)n([C])[c];117.0561:[c]1[c][c][c]c([c]1)n([C])[c];118.0645:[c]1[c][c][c]c([c]1)n([C])[c];130.0388:[c]1[c][c]c([c][c]1)[c][c]c=O;131.0669:[c]([c])c(c([c][c])n[C])[c][N];142.0536:[c]1[c][c]c2c([c]1)n([C])[c][c][c]2;153.0432:C=1([C])c([c][N]C(=NN1)[O])c=O;157.0724:[c]1[c][c]c2c([c]1)n([C])[c][c]c2[N];163.0275:C=1([C])c([c][N]C(=NN1)[O])c([n])=O;169.0469:[c]1[c][c]c([c][c]1)[c]c(C([C])=[N])c=O;169.0766:[c]1[c][c]c2c([c]1)n([C])[c]c([C][C])[c]2;170.071:[c]1[c][c]c([c][c]1)[c]c(C([C])=[N])c=O;171.0746:[c]1[c][c]c([c][c]1)[c]c(C([C])=[N])c=O;172.0879:[c]1[c][c]c([c][c]1)[c]c(C([C])=[N])c=O;185.0571:[c]1[c][c]c([c][c]1)c2[c][C]=NN=C([N]2)[O];197.0817:[c]1[c][c]c2c([c]1)n([C])c(c(C([C])=[N])[c]2)=O;198.0656:[c]1[c][c]c([c][c]1)c2[c]C([C])=NN=C([N]2)[O];199.0707:[c]1[c][c]c([c][c]1)c2[c]C([C])=NN=C([N]2)[O];200.081:[c]1[c][c]c([c][c]1)c2[c]C([C])=NN=C([N]2)[O];215.0824:[c]1[c][c]c(c([c]1)[n])c2[c]C([C])=NN=C([N]2)[O];216.0769:[c]1[c][c]c2c([c]1)n([C])c([c]c2[N]C(=[N])[O])=O;217.0805:[c]1[c][c]c2c([c]1)n([C])c([c]c2[N]C(=[N])[O])=O;218.0869:C=1([C])c2c(c([c])[c]n([C])c2=O)[N]C(=NN1)[O];225.0659:[c]1[c][c]c2c([c]1)nc(c3C([C])=NN=[C][N]c23)=O;226.0616:[c]1[c][c]c2c([c]1)nc(c3[C]=NN=C([N]c23)[O])=O;239.0922:[c]1[c][c]c2c([c]1)n([C])c(c3C([C])=NN=[C][N]c23)=O;240.0942:[c]1[c][c]c2c([c]1)n([C])c(c3C([C])=NN=[C][N]c23)=O;243.075:[c]1[c][c]c2c([c]1)nc(c3C([C])=NN=C([N]c23)[O])=O 256.096025624 CNP0060720 C13H12N4O2 77.0375:[C6H4]+H+;89.0376:[C7H4]+H+;104.0497:[C7H7N-H]+;116.0491:[C8H7N-H]+;117.0561:[C8H7N]+;118.0645:[C8H7N]+H+;130.0388:[C9H4O+H]+H+;131.0669:[C8H8N2-H]+;142.0536:[C10H7N]+H+;153.0432:[C6H5N3O2+H]+H+;157.0724:[C10H8N2]+H+;163.0275:[C6H5N4O2-2H]+;169.0469:[C11H7NO]+;169.0766:[C12H10N]+H+;170.071:[C11H7NO]+H+;171.0746:[C11H7NO+H]+H+;172.0879:[C11H7NO+2H]+H+;185.0571:[C10H6N3O]+H+;197.0817:[C12H10N2O-H]+;198.0656:[C11H9N3O-H]+;199.0707:[C11H9N3O]+;200.081:[C11H9N3O]+H+;215.0824:[C11H9N4O+H]+H+;216.0769:[C11H9N3O2]+H+;217.0805:[C11H9N3O2+H]+H+;218.0869:[C10H9N4O2]+H+;225.0659:[C12H7N4O+H]+H+;226.0616:[C11H6N4O2]+;239.0922:[C13H10N4O]+H+;240.0942:[C13H10N4O+H]+H+;243.075:[C12H9N4O2+H]+H+ UHFFFAOYSA VWBXQBCRUIDGOK 804.5630839610266 77.0375_66.6;89.0376_40.9;104.0497_218.8;116.0491_223.6;117.0561_76.1;118.0645_195.0;130.0388_27.6;131.0669_39.0;142.0536_31.9;153.0432_52.3;157.0724_47.6;163.0275_20.0;169.0469_19.0;169.0766_90.4;170.071_999.0;171.0746_76.1;172.0879_99.9;185.0571_21.9;197.0817_37.6;198.0656_761.1;199.0707_61.8;200.081_61.8;215.0824_44.7;216.0769_618.4;217.0805_104.7;218.0869_19.0;225.0659_24.7;226.0616_61.8;239.0922_299.7;240.0942_33.8;243.075_57.1 31 46 574 574_CNP0060720 0.5184254117732374 0.8298242990439769 InChI=1S/C13H12N4O2/c18-12-10-11(15-8-14-10)17(13(19)16-12)7-6-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H,14,15)(H,16,18,19) 348.0;1629.0;348.0;1729.0;1201.0;2034.0;1101.0;1201.0;710.0;2077.0;1553.0;1453.0;1353.0;1861.0;1661.0;405.0;2077.0;1466.0;1774.0;2077.0;1977.0;1877.0;1684.0;1586.0;1684.0;1584.0;1584.0;1226.0;1324.0;1224.0;1224.0;1584.0;2244.0;360.0;460.0;1224.0 2 77.0375:[c]1[c][c][c][c][c]1;81.0693:[c]([c])c([c])[C][C];91.0544:[c]1[c][c][c]c([c]1)[C];95.0844:[c]([c])c([c][c])[C][C];102.0466:n([c][O])c(n[C])=O;104.0497:[c]([c])c([c][c])[C][C][n];115.0534:[C]([C])nc(n[c][O])=O;116.0491:[C]([C])nc(n[c][O])=O;118.0645:[c]1[c][c][c]c([c]1)[C][C][n];128.0491:[C]([C][c])nc(n[c][O])=O;129.0465:[c]1[c][c][c]c([c]1)[C][C]n[c];130.0651:[c]1[c][c][c]c([c]1)[C][C]n[c];131.0669:[c]1[c][c][c]c([c]1)[C][C]n[c];143.0603:[c]1[c][c][c]c([c]1)[C][C]n[c][n];145.0756:[c]1[c][c][c]c([c]1)[C][C]n[c][n];153.0432:c12c(c(nc(n1)=O)[O])n[c]n2;157.0724:[c]([c])c([c])[C][C]nc1[c]n[c]n1;163.0275:[C]([C])n(c1c([c][O])n[c]n1)c=O;169.0766:[C]([C])n1c(c(c(nc1=O)[O])[n])[n];170.071:[c]([c])c([c][c])[C][C]nc1[c]n[c]n1;171.0746:[c]([c])c([c][c])[C][C]nc1[c]n[c]n1;172.0879:[c]([c])c([c][c])[C][C]nc1[c]n[c]n1;185.0571:[C]([C][c][c])n1c2c([c]nc1=O)n[c]n2;197.0817:[c]1[c][c][c]c([c]1)[C][C]n2[c][c][c]nc2=O;198.0656:[c]([c])[c][C][C]n1c2c([c]nc1=O)n[c]n2;199.0707:[c]([c])[c][C][C]n1c2c([c]nc1=O)n[c]n2;200.081:[c]([c])[c][C][C]n1c2c([c]nc1=O)n[c]n2;215.0824:[c]1[c][c][c]c([c]1)[C][C]n2[c][c]c(nc2=O)[O];216.0769:[c]([c])[c][C][C]n1c2c(c(nc1=O)[O])n[c]n2;217.0805:[c]([c])[c][C][C]n1c2c(c(nc1=O)[O])n[c]n2;218.0869:[c]([c])[c][C][C]n1c2c(c(nc1=O)[O])n[c]n2;225.0659:[c]([c])c([c][c])[C][C]n1c2c([c]nc1=O)n[c]n2;226.0616:[c]1[c][c][c]c([c]1)[C][C]n([c]c([c][O])n[c])c=O;239.0922:[c]1[c][c][c]c([c]1)[C][C]n2c3c([c]nc2=O)n[c]n3;240.0942:[c]1[c][c][c]c([c]1)[C][C]n2c3c([c]nc2=O)n[c]n3;243.075:[c]([c])c([c][c])[C][C]n1c2c(c(nc1=O)[O])n[c]n2 256.096025624 CNP0380305 C13H12N4O2 77.0375:[C6H5]+;81.0693:[C6H7+H]+H+;91.0544:[C7H7]+;95.0844:[C7H8+2H]+H+;102.0466:[C3H3N2O2+2H]+H+;104.0497:[C7H8N-2H]+;115.0534:[C4H5N2O2+H]+H+;116.0491:[C4H5N2O2+2H]+H+;118.0645:[C8H9N-H]+;128.0491:[C5H5N2O2+2H]+H+;129.0465:[C9H9N-2H]+;130.0651:[C9H9N-H]+;131.0669:[C9H9N]+;143.0603:[C9H9N2-2H]+;145.0756:[C9H9N2]+;153.0432:[C5H3N4O2+H]+H+;157.0724:[C9H9N3-2H]+;163.0275:[C7H7N3O2-2H]+;169.0766:[C6H6N4O2+2H]+H+;170.071:[C10H10N3-2H]+;171.0746:[C10H10N3-H]+;172.0879:[C10H10N3]+;185.0571:[C9H6N4O-H]+;197.0817:[C12H8N2O]+H+;198.0656:[C10H7N4O-H]+;199.0707:[C10H7N4O]+;200.081:[C10H7N4O]+H+;215.0824:[C12H10N2O2]+H+;216.0769:[C10H9N4O2-H]+;217.0805:[C10H9N4O2]+;218.0869:[C10H9N4O2]+H+;225.0659:[C12H9N4O]+;226.0616:[C13H11N2O2-H]+;239.0922:[C13H10N4O]+H+;240.0942:[C13H10N4O+H]+H+;243.075:[C12H11N4O2]+ UHFFFAOYSA NWGXLQKHTDLHSS 704.9343873675039 77.0375_66.6;81.0693_21.4;91.0544_185.5;95.0844_19.5;102.0466_36.2;104.0497_218.8;115.0534_20.5;116.0491_223.6;118.0645_195.0;128.0491_138.0;129.0465_28.5;130.0651_570.9;131.0669_39.0;143.0603_218.8;145.0756_71.4;153.0432_52.3;157.0724_47.6;163.0275_20.0;169.0766_90.4;170.071_999.0;171.0746_76.1;172.0879_99.9;185.0571_21.9;197.0817_37.6;198.0656_761.1;199.0707_61.8;200.081_61.8;215.0824_44.7;216.0769_618.4;217.0805_104.7;218.0869_19.0;225.0659_24.7;226.0616_61.8;239.0922_299.7;240.0942_33.8;243.075_57.1 36 46 574 574_CNP0380305 0.5523851766923068 0.7941098655164509 InChI=1S/C15H15NO3/c1-10-3-5-11(6-4-10)15(19)13-8-7-12(16(13)2)9-14(17)18/h3-8H,9H2,1-2H3,(H,17,18)/p-1 696.0;1324.0;348.0;1191.0;1091.0;696.0;1968.0;1325.0;1772.0;1325.0;1225.0;853.0;1225.0;1529.0;1730.0;1574.0;1574.0;1530.0;1325.0;1784.0;448.0;1784.0;1684.0;1584.0;1584.0;1224.0;1224.0;1324.0;665.0;653.0;460.0;360.0 2 77.0375:[c]1[c][c][c][c][c]1;81.0693:[c][c]c([C])[c][c];91.0544:[c]1[c]c([C])[c][c][c]1;102.0466:[c]1[c]c([C])[c][c]c1[C];103.0542:[c]1[c]c([C])[c][c]c1[C];105.0448:[c]1[c][c][c][c]c1[C]=O;115.0534:[c]1[c]c([C])[c][c]c1[C][c];130.0388:[c]1[c]c([C])[c][c]c1C([c])=O;142.0536:[c]([C]C(=O)[O-])n([C])[c][C]=O;143.0603:[c]1[c]c([C])[c][c]c1C([c][c])=O;145.0756:[c]1[c]c([C])[c][c]c1C([c][c])=O;153.0432:[c]1[c]c([C]C(=O)[O-])nc1[C]=O;157.0724:[c]1[c]c([C])[c][c]c1C([c][c][c])=O;163.0275:[c]1[c]c([C]C(=O)[O-])nc1C([c])=O;169.0469:[c]1[c]c([C])[c][c]c1C(c([c][c])[n])=O;169.0766:[c]1[c]c([C])[c][c]c1C([c][c][c][c])=O;170.071:[c]1[c]c([C])[c][c]c1C([c][c][c][c])=O;171.0746:[c]1[c]c([C])[c][c]c1C(c([c][c])[n])=O;172.0879:[c]1[c]c([C])[c][c]c1C(c([c])n[C])=O;185.0571:[c]1[c]c([C][C]=O)n([C])c1C(c([c])[c])=O;197.0817:[c]1[c]c([C])[c][c]c1C(c2[c][c][c]n2[C])=O;198.0656:[c]([c])c([c])C(c1[c][c]c([C][C]=O)n1[C])=O;199.0707:[c]([c])c([c])C(c1[c][c]c([C][C]=O)n1[C])=O;200.081:[c]([c])c([c])C(c1[c][c]c([C][C]=O)n1[C])=O;215.0824:[c]([c][c][C])[c]C(c1[c][c]c([C][C]=O)n1[C])=O;216.0769:[c]([c])c([c])C(c1[c][c]c([C]C(=O)[O-])n1[C])=O;217.0805:[c]([c])c([c])C(c1[c][c]c([C]C(=O)[O-])n1[C])=O;218.0869:[c]([c])c([c])C(c1[c][c]c([C]C(=O)[O-])n1[C])=O;225.0659:[c]1[c]c([C])[c][c]c1C(c2[c][c]c([C][C]=O)n2)=O;226.0616:[c]1[c][c][c][c]c1C(c2[c][c]c([C]C(=O)[O-])n2)=O;239.0922:[c]1[c]c([C])[c][c]c1C(c2[c][c]c([C][C]=O)n2[C])=O;240.0942:[c]1[c]c([C])[c][c]c1C(c2[c][c]c([C][C]=O)n2[C])=O 256.09791688791 CNP0341581 C15H14NO3- 77.0375:[C6H4]+H+;81.0693:[C6H7+H]+H+;91.0544:[C7H7]+;102.0466:[C8H7-H]+;103.0542:[C8H7]+;105.0448:[C7H4O]+H+;115.0534:[C9H7]+;130.0388:[C9H7O-H]+;142.0536:[C6H5NO3+2H]+H+;143.0603:[C10H8O-H]+;145.0756:[C10H8O]+H+;153.0432:[C7H4NO3+2H]+H+;157.0724:[C11H9O]+;163.0275:[C8H4NO3]+H+;169.0469:[C11H9NO-2H]+;169.0766:[C12H9O]+;170.071:[C12H9O]+H+;171.0746:[C11H9NO]+;172.0879:[C11H11NO-H]+;185.0571:[C11H9NO2-2H]+;197.0817:[C13H12NO-H]+;198.0656:[C12H10NO2-2H]+;199.0707:[C12H10NO2-H]+;200.081:[C12H10NO2]+;215.0824:[C13H12NO2]+H+;216.0769:[C12H10NO3]+;217.0805:[C12H10NO3]+H+;218.0869:[C12H10NO3+H]+H+;225.0659:[C14H11NO2]+;226.0616:[C13H8NO3]+;239.0922:[C15H14NO2-H]+;240.0942:[C15H14NO2]+ UHFFFAOYSA UPSPUYADGBWSHF 674.5950343889166 77.0375_66.6;81.0693_21.4;91.0544_185.5;102.0466_36.2;103.0542_999.0;105.0448_114.2;115.0534_20.5;130.0388_27.6;142.0536_31.9;143.0603_218.8;145.0756_71.4;153.0432_52.3;157.0724_47.6;163.0275_20.0;169.0469_19.0;169.0766_90.4;170.071_999.0;171.0746_76.1;172.0879_99.9;185.0571_21.9;197.0817_37.6;198.0656_761.1;199.0707_61.8;200.081_61.8;215.0824_44.7;216.0769_618.4;217.0805_104.7;218.0869_19.0;225.0659_24.7;226.0616_61.8;239.0922_299.7;240.0942_33.8 32 46 574 574_CNP0341581 0.4775947156013361 0.6520783550603957 InChI=1S/C12H16O6/c1-6-5-10(17-7(2)13)8(14)3-4-9-11(18-9)12(15)16-6/h3-4,6,8-11,14H,5H2,1-2H3 796.0;696.0;696.0;796.0;696.0;696.0;708.0;708.0;696.0;696.0;708.0;796.0;1256.0;796.0;808.0;696.0;1044.0;360.0;708.0;460.0;1144.0;1244.0;796.0;360.0;460.0;448.0 2 104.0497:C([C])(=O)O[C][C][O];116.0491:C([C])(=O)O[C]([C])[C][O];117.0561:C([C])(=O)O[C]([C])[C][O];118.0645:C([C])(=O)O[C]([C])[C][O];128.0491:[C]=[C][C]([C]OC([C])=O)[O];129.0465:[C]=[C][C]([C]OC([C])=O)[O];130.0651:[C]([C])([C][C]OC([C])=O)[O];131.0669:[C]([C])([C][C]OC([C])=O)[O];142.0536:[C]=[C][C]([C]([C])OC([C])=O)[O];143.0603:[C]=[C][C]([C]([C])OC([C])=O)[O];145.0756:[C]([C])[C][C]([C][O])OC([C])=O;153.0432:[C](=[C])[C]1[C](C(=O)O[C]([C])[C])O1;163.0275:[C](=[C][C])[C]1[C](C(=O)O[C]([C])[C])O1;169.0469:[C](=[C][C][O])[C]1[C](C(=O)O[C][C])O1;169.0766:[C]=[C][C]([C]([C][C][C])OC([C])=O)[O];171.0746:[C](=[C][C][O])[C]1[C](C(=O)O[C][C])O1;185.0571:[C]([C][C]OC([C])=O)OC([C]1[C]O1)=O;197.0817:[C]1=[C][C]([C][C][C]([C])OC([C]2[C]1O2)=O)[O];199.0707:[C](=[C][C]([C]OC([C])=O)[O])[C]1[C]([C]=O)O1;215.0824:[C]1=[C][C]([C]([C][C]([C])OC([C]2[C]1O2)=O)[O])[O];217.0805:[C]([C][C]([C][O])OC([C])=O)OC([C]1[C]O1)=O;218.0869:[C]([C][C]([C][O])OC([C])=O)OC([C]1[C]O1)=O;225.0659:[C](=[C])[C]1[C](C(=O)O[C]([C])[C][C]OC([C])=O)O1;239.0922:[C]1=[C][C][C]([C][C]([C])OC([C]2[C]1O2)=O)OC([C])=O;240.0942:[C]1=[C][C][C]([C][C]([C])OC([C]2[C]1O2)=O)OC([C])=O;243.075:[C]1=[C][C]([C]([C][C]OC([C]2[C]1O2)=O)OC([C])=O)[O] 256.094688232 CNP0211225 C12H16O6 104.0497:[C4H6O3+H]+H+;116.0491:[C5H8O3]+;117.0561:[C5H8O3]+H+;118.0645:[C5H8O3+H]+H+;128.0491:[C6H8O3]+;129.0465:[C6H8O3]+H+;130.0651:[C6H10O3]+;131.0669:[C6H10O3]+H+;142.0536:[C7H10O3]+;143.0603:[C7H10O3]+H+;145.0756:[C7H12O3]+H+;153.0432:[C8H10O3-H]+;163.0275:[C9H9O3-2H]+;169.0469:[C8H10O4-H]+;169.0766:[C9H14O3-H]+;171.0746:[C8H10O4]+H+;185.0571:[C8H9O5]+;197.0817:[C10H13O4]+;199.0707:[C9H10O5]+H+;215.0824:[C10H13O5+H]+H+;217.0805:[C9H11O6+H]+H+;218.0869:[C9H11O6+2H]+H+;225.0659:[C11H14O5-H]+;239.0922:[C12H14O5]+H+;240.0942:[C12H14O5+H]+H+;243.075:[C11H13O6+H]+H+ UHFFFAOYSA GITGKBOJRJGOIP 553.9394981198895 104.0497_218.8;116.0491_223.6;117.0561_76.1;118.0645_195.0;128.0491_138.0;129.0465_28.5;130.0651_570.9;131.0669_39.0;142.0536_31.9;143.0603_218.8;145.0756_71.4;153.0432_52.3;163.0275_20.0;169.0469_19.0;169.0766_90.4;171.0746_76.1;185.0571_21.9;197.0817_37.6;199.0707_61.8;215.0824_44.7;217.0805_104.7;218.0869_19.0;225.0659_24.7;239.0922_299.7;240.0942_33.8;243.075_57.1 26 46 574 574_CNP0211225 0.4316464549293115 0.6506611905633416 InChI=1S/C12H16O6/c1-6-5-8(14)9(17-7(2)13)3-4-10-11(18-10)12(15)16-6/h3-4,6,8-11,14H,5H2,1-2H3 796.0;696.0;696.0;796.0;696.0;696.0;796.0;1060.0;696.0;696.0;708.0;796.0;1256.0;708.0;808.0;696.0;708.0;360.0;708.0;460.0;1144.0;1244.0;796.0;360.0;460.0;448.0 2 104.0497:C([C])(=O)O[C][C][O];116.0491:C([C])(=O)O[C][C]([C])[O];117.0561:C([C])(=O)O[C][C]([C])[O];118.0645:C([C])(=O)O[C][C]([C])[O];128.0491:[C]([C])([C])OC([C]1[C]O1)=O;129.0465:[C]([C])([C])OC([C]1[C]O1)=O;130.0651:[C]([C])([C])OC([C]1[C]O1)=O;131.0669:C([C])(=O)O[C]([C])[C]([C])[O];142.0536:[C]=[C][C]([C]([C])[O])OC([C])=O;143.0603:[C]=[C][C]([C]([C])[O])OC([C])=O;145.0756:[C]([C])[C][C]([C]OC([C])=O)[O];153.0432:[C](=[C])[C]1[C](C(=O)O[C]([C])[C])O1;163.0275:[C](=[C])[C]1[C](C(=O)O[C]([C])[C][C])O1;169.0469:[C](=[C][C]OC([C])=O)[C]1[C]([C]=O)O1;169.0766:[C]=[C][C]([C]([C][C][C])[O])OC([C])=O;171.0746:[C](=[C][C]([C][O])OC([C])=O)[C]1[C]O1;185.0571:[C](=[C][C]OC([C])=O)[C]1[C](C(=O)[O])O1;197.0817:[C]1=[C][C][C]([C][C]([C])OC([C]2[C]1O2)=O)[O];199.0707:[C](=[C][C]([C][O])OC([C])=O)[C]1[C]([C]=O)O1;215.0824:[C]1=[C][C]([C]([C][C]([C])OC([C]2[C]1O2)=O)[O])[O];217.0805:[C]([C][C]([C]OC([C])=O)[O])OC([C]1[C]O1)=O;218.0869:[C]([C][C]([C]OC([C])=O)[O])OC([C]1[C]O1)=O;225.0659:[C](=[C][C]OC([C])=O)[C]1[C](C(=O)O[C]([C])[C])O1;239.0922:[C]1=[C][C]([C][C][C]([C])OC([C]2[C]1O2)=O)OC([C])=O;240.0942:[C]1=[C][C]([C][C][C]([C])OC([C]2[C]1O2)=O)OC([C])=O;243.075:[C]1=[C][C]([C]([C][C]OC([C]2[C]1O2)=O)[O])OC([C])=O 256.094688232 CNP0240047 C12H16O6 104.0497:[C4H6O3+H]+H+;116.0491:[C5H8O3]+;117.0561:[C5H8O3]+H+;118.0645:[C5H8O3+H]+H+;128.0491:[C6H8O3]+;129.0465:[C6H8O3]+H+;130.0651:[C6H8O3+H]+H+;131.0669:[C6H9O3+H]+H+;142.0536:[C7H10O3]+;143.0603:[C7H10O3]+H+;145.0756:[C7H12O3]+H+;153.0432:[C8H10O3-H]+;163.0275:[C9H9O3-2H]+;169.0469:[C8H8O4]+H+;169.0766:[C9H14O3-H]+;171.0746:[C8H10O4]+H+;185.0571:[C8H8O5]+H+;197.0817:[C10H13O4]+;199.0707:[C9H10O5]+H+;215.0824:[C10H13O5+H]+H+;217.0805:[C9H11O6+H]+H+;218.0869:[C9H11O6+2H]+H+;225.0659:[C11H14O5-H]+;239.0922:[C12H14O5]+H+;240.0942:[C12H14O5+H]+H+;243.075:[C11H13O6+H]+H+ UHFFFAOYSA FGKZKXGAWZPSOJ 552.7356191931327 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104.0497:[C]([C])([C]O[C]=O)[O];105.0448:[C]([C])([C]([C][O])[O])[O];116.0491:[C]([C])([C]OC([C])=O)[O];117.0561:[C]([C])([C]OC([C])=O)[O];118.0645:[C]([C])([C]OC([C])=O)[O];128.0491:[C]1=[C][C]([C]([C])OC1=O)[O];129.0465:[C]([C])([C]1[C][C]C(=O)O1)[O];130.0651:[C]([C])([C]1[C][C]C(=O)O1)[O];131.0669:[C]([C])([C]1[C][C]C(=O)O1)[O];142.0536:[C]1=[C][C]([C]([C])OC1=O)O[C];143.0603:[C]([C])[C]O[C]1[C]C(=O)O[C]1;145.0756:[C]([C])([C][C]([C][C]=O)O[C])[O];153.0432:[C]1=[C][C]([C]([C])OC1=O)O[C][C];169.0469:[C]=[C][C]O[C]1[C]C(=O)O[C]1[C][O];169.0766:[C]([C])[C]1[C]([C]C(=O)O1)O[C][C][C];171.0746:[C]([C])([C]1[C]([C]C(=O)O1)O[C][C])[O];185.0571:[C]([C])([C]O[C]1[C]C(=O)O[C]1)O[C]=O;197.0817:[C]1=[C][C]([C]([C])OC1=O)O[C][C][C]([C])[O];199.0707:[C]1=[C][C]([C]([C])OC1=O)O[C][C]C(=O)[O];215.0824:[C]1=[C][C]([C]([C])OC1=O)O[C][C]([C]([C])[O])[O];217.0805:[C]([C])([C]O[C]1[C]C(=O)O[C]1[C][O])O[C]=O;218.0869:[C]([C])([C]O[C]1[C]C(=O)O[C]1[C][O])O[C]=O;225.0659:[C]1=[C][C]([C]([C])OC1=O)O[C]2[C]C(=O)O[C]2[C];239.0922:[C]1=[C][C]([C]([C])OC1=O)O[C]2[C]C(=O)O[C]2[C][C];240.0942:[C]1=[C][C]([C]([C])OC1=O)O[C]2[C]C(=O)O[C]2[C][C];243.075:[C]1=[C][C]([C]([C])OC1=O)O[C]2[C]C(=O)O[C]2[C][O] 256.094688232 CNP0185565 C12H16O6 104.0497:[C4H6O3+H]+H+;105.0448:[C4H7O3+H]+H+;116.0491:[C5H8O3]+;117.0561:[C5H8O3]+H+;118.0645:[C5H8O3+H]+H+;128.0491:[C6H7O3]+H+;129.0465:[C6H9O3]+;130.0651:[C6H9O3]+H+;131.0669:[C6H9O3+H]+H+;142.0536:[C7H8O3+H]+H+;143.0603:[C7H9O3+H]+H+;145.0756:[C7H10O3+2H]+H+;153.0432:[C8H10O3-H]+;169.0469:[C8H9O4]+;169.0766:[C9H12O3]+H+;171.0746:[C8H11O4]+;185.0571:[C8H9O5]+;197.0817:[C10H14O4-H]+;199.0707:[C9H10O5]+H+;215.0824:[C10H14O5]+H+;217.0805:[C9H11O6+H]+H+;218.0869:[C9H11O6+2H]+H+;225.0659:[C11H11O5+H]+H+;239.0922:[C12H14O5]+H+;240.0942:[C12H14O5+H]+H+;243.075:[C11H13O6+H]+H+ UHFFFAOYSA BRMROXXXIVEVKO 551.3967644790707 104.0497_218.8;105.0448_114.2;116.0491_223.6;117.0561_76.1;118.0645_195.0;128.0491_138.0;129.0465_28.5;130.0651_570.9;131.0669_39.0;142.0536_31.9;143.0603_218.8;145.0756_71.4;153.0432_52.3;169.0469_19.0;169.0766_90.4;171.0746_76.1;185.0571_21.9;197.0817_37.6;199.0707_61.8;215.0824_44.7;217.0805_104.7;218.0869_19.0;225.0659_24.7;239.0922_299.7;240.0942_33.8;243.075_57.1 26 46 574 574_CNP0185565 0.43057196750914956 0.6216960621677461 InChI=1S/C13H12N4O2/c18-12(10-6-8-14-9-7-10)16-17-13(19)15-11-4-2-1-3-5-11/h1-9H,(H,16,18)(H2,15,17,19) 305.0;1061.0;2037.0;853.0;623.0;2037.0;1729.0;523.0;1629.0;1729.0;973.0;1729.0;1530.0;1731.0;1729.0;1584.0;1584.0;1584.0;1584.0;1784.0;1224.0;1224.0;1224.0;1584.0;360.0;460.0;1224.0 2 77.0375:[c]1[c][c][c][c][c]1;89.0376:N(=[C][O])[N][C][O];102.0466:C([c])(=N[N][C][O])[O];104.0497:[N]=C([N]N=[C][O])[O];105.0448:[c]1[c]c([c][c]n1)[C]=[N];115.0534:[c]([c])C(=N[N][C][O])[O];116.0491:C([c])(=N[N]C(=[N])[O])[O];117.0561:[c]1[c][c][c]c([c]1)N=[C][N];128.0491:[c]([c])C(=N[N]C(=[N])[O])[O];129.0465:[c]([c])C(=N[N]C(=[N])[O])[O];130.0388:[c]1[c][c][c]c([c]1)N=[C][N][N];142.0536:c([c])([c])C(=N[N]C(=[N])[O])[O];153.0432:[c][c]c([c])C(=N[N]C(=[N])[O])[O];163.0275:[c][c]c([c][c])C(=N[N]C(=[N])[O])[O];169.0766:[c]([c][c]C(=N[N]C(=[N])[O])[O])n[c];185.0571:[c]1[c][c][c]c([c]1)N=C([N]N=[C][c][c])[O];198.0656:[c]1[c][c][c]c([c]1)N=C([N]N=[C]c([c])[c])[O];199.0707:[c]([c])[c]N=C([N]N=[C]c1[c][c]n[c][c]1)[O];200.081:[c]([c])[c]N=C([N]N=[C]c1[c][c]n[c][c]1)[O];215.0824:[c]([c])c([c])N=C([N]N=[C]c1[c][c]n[c][c]1)[O];216.0769:[c]1[c][c][c]c([c]1)N=C([N]N=C(c([c])[c])[O])[O];217.0805:[c]([c])[c]N=C([N]N=C(c1[c][c]n[c][c]1)[O])[O];218.0869:[c]([c])[c]N=C([N]N=C(c1[c][c]n[c][c]1)[O])[O];225.0659:[c]([c])c([c][c])N=C([N]N=[C]c1[c][c]n[c][c]1)[O];239.0922:[c]1[c][c][c]c([c]1)N=C([N]N=[C]c2[c][c]n[c][c]2)[O];240.0942:[c]1[c][c][c]c([c]1)N=C([N]N=[C]c2[c][c]n[c][c]2)[O];243.075:[c]([c])c([c][c])N=C([N]N=C(c1[c][c]n[c][c]1)[O])[O] 256.096025624 CNP0032477 C13H12N4O2 77.0375:[C6H5]+;89.0376:[C2H3N2O2+H]+H+;102.0466:[C3H3N2O2+2H]+H+;104.0497:[C2H3N3O2+2H]+H+;105.0448:[C6H3N2+H]+H+;115.0534:[C4H4N2O2+2H]+H+;116.0491:[C3H3N3O2+2H]+H+;117.0561:[C7H5N2]+;128.0491:[C4H4N3O2+H]+H+;129.0465:[C4H4N3O2+2H]+H+;130.0388:[C7H4N3]+;142.0536:[C5H5N3O2+2H]+H+;153.0432:[C6H6N3O2]+H+;163.0275:[C7H7N3O2-2H]+;169.0766:[C6H6N4O2+2H]+H+;185.0571:[C10H7N3O]+;198.0656:[C11H8N3O]+;199.0707:[C10H7N4O]+;200.081:[C10H7N4O]+H+;215.0824:[C11H8N4O+2H]+H+;216.0769:[C11H10N3O2]+;217.0805:[C10H9N4O2]+;218.0869:[C10H9N4O2]+H+;225.0659:[C12H9N4O]+;239.0922:[C13H10N4O]+H+;240.0942:[C13H10N4O+H]+H+;243.075:[C12H11N4O2]+ UHFFFAOYSA FISFUBWOMGVREQ 528.1297899060246 77.0375_66.6;89.0376_40.9;102.0466_36.2;104.0497_218.8;105.0448_114.2;115.0534_20.5;116.0491_223.6;117.0561_76.1;128.0491_138.0;129.0465_28.5;130.0388_27.6;142.0536_31.9;153.0432_52.3;163.0275_20.0;169.0766_90.4;185.0571_21.9;198.0656_761.1;199.0707_61.8;200.081_61.8;215.0824_44.7;216.0769_618.4;217.0805_104.7;218.0869_19.0;225.0659_24.7;239.0922_299.7;240.0942_33.8;243.075_57.1 27 46 574 574_CNP0032477 0.43275749156029664 0.6182825656571772 InChI=1S/C12H16O6/c1-3-4-7-5-8(14)9(12(17)18-7)11(16)10(15)6(2)13/h3-6,10-11,13-16H,1-2H3 1332.0;448.0;348.0;1060.0;960.0;960.0;1056.0;1056.0;1156.0;1256.0;1320.0;1420.0;448.0;708.0;896.0;1156.0;1056.0;1060.0;1056.0;808.0;1156.0;448.0;1772.0;808.0;360.0;460.0;448.0 2 77.0375:[C]([C])=[C][c][c][c];104.0497:[C]([C])([C]([C][O])[O])[O];105.0448:[C]([C])([C]([C][O])[O])[O];116.0491:[C]([C])([C]([C]([c])[O])[O])[O];117.0561:[C]([C])([C]([C]([c])[O])[O])[O];118.0645:[C]([C])([C]([C]([c])[O])[O])[O];128.0491:[C]([C])[C]([C]([c][c][O])[O])[O];129.0465:[C]([C])[C]([C]([c][c][O])[O])[O];130.0651:[C]([C])[C]([C]([c][c][O])[O])[O];131.0669:[C]([C])[C]([C]([c][c][O])[O])[O];142.0536:[C]([C])[C]([C]([c]c([c])[O])[O])[O];143.0603:[C]([C])[C]([C]([c]c([c])[O])[O])[O];153.0432:[C]([C])=[C]c1[c]c([c]c(=O)o1)[O];163.0275:[C]([C])=[C]c1[c][c]c([C][O])c(=O)o1;169.0469:[C](=[C])c1[c]c(c([C][O])c(=O)o1)[O];169.0766:[C]([C])=[C][c][c]c([c][C]([C][O])[O])[O];171.0746:[C]([C])([C]([C]([c]c([c][c])[O])[O])[O])[O];185.0571:c1([C])[c]c(c([C]([C][O])[O])c(=O)o1)[O];197.0817:[C](=[C])[c][c]c([c][C]([C]([C]([C])[O])[O])[O])[O];199.0707:[C]([C])[C]([C](c1c([c][c]oc1=O)[O])[O])[O];215.0824:[C](=[C])c([c]c([c][C]([C]([C]([C])[O])[O])[O])[O])o;217.0805:[C]([C])([C]([C](c1c([c][c]oc1=O)[O])[O])[O])[O];218.0869:[C]([C])([C]([C](c([c][O])c(=O)o[c][C])[O])[O])[O];225.0659:[C](=[C])c1[c]c(c([C]([C]([C][C])[O])[O])c(=O)o1)[O];239.0922:[C]([C])=[C]c1[c]c(c([C]([C]([C][C])[O])[O])c(=O)o1)[O];240.0942:[C]([C])=[C]c1[c]c(c([C]([C]([C][C])[O])[O])c(=O)o1)[O];243.075:[C](=[C])c1[c]c(c([C]([C]([C]([C])[O])[O])[O])c(=O)o1)[O] 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256.094688232 CNP0296829 C12H16O6 104.0497:[C4H6O3+H]+H+;116.0491:[C5H7O3]+H+;117.0561:[C5H7O3+H]+H+;128.0491:[C6H8O3]+;129.0465:[C6H8O3]+H+;130.0651:[C6H8O3+H]+H+;131.0669:[C6H8O3+2H]+H+;142.0536:[C7H9O3]+H+;143.0603:[C7H9O3+H]+H+;145.0756:[C7H10O3+2H]+H+;153.0432:[C8H10O3-H]+;163.0275:[C9H8O3-H]+;169.0469:[C8H9O4]+;169.0766:[C9H12O3]+H+;171.0746:[C8H12O4-H]+;185.0571:[C8H9O5]+;197.0817:[C10H13O4]+;199.0707:[C9H10O5]+H+;215.0824:[C10H15O5]+;217.0805:[C9H11O6+H]+H+;218.0869:[C9H11O6+2H]+H+;225.0659:[C11H14O5-H]+;239.0922:[C12H14O5]+H+;240.0942:[C12H14O5+H]+H+;243.075:[C11H13O6+H]+H+ UHFFFAOYSA LYHFOAGYEICQQA 497.5295121804309 104.0497_218.8;116.0491_223.6;117.0561_76.1;128.0491_138.0;129.0465_28.5;130.0651_570.9;131.0669_39.0;142.0536_31.9;143.0603_218.8;145.0756_71.4;153.0432_52.3;163.0275_20.0;169.0469_19.0;169.0766_90.4;171.0746_76.1;185.0571_21.9;197.0817_37.6;199.0707_61.8;215.0824_44.7;217.0805_104.7;218.0869_19.0;225.0659_24.7;239.0922_299.7;240.0942_33.8;243.075_57.1 25 46 574 574_CNP0296829 0.41368195285688086 0.584067130729773 InChI=1S/C12H16O6/c1-3-4-7(14)10-8(15)5-9(18-12(10)17)11(16)6(2)13/h5-6,11,13,15-16H,3-4H2,1-2H3 972.0;1072.0;708.0;708.0;808.0;972.0;972.0;972.0;1072.0;808.0;1156.0;972.0;708.0;808.0;1156.0;1072.0;348.0;1056.0;896.0;1156.0;1508.0;808.0;360.0;460.0;448.0 2 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77.0375_66.6;81.0693_21.4;89.0376_40.9;91.0544_185.5;104.0497_218.8;105.0448_114.2;116.0491_223.6;117.0561_76.1;118.0645_195.0;128.0491_138.0;129.0465_28.5;130.0651_570.9;142.0536_31.9;143.0603_218.8;153.0432_52.3;163.0275_20.0;169.0469_19.0;169.0766_90.4;171.0746_76.1;185.0571_21.9;197.0817_37.6;199.0707_61.8;215.0824_44.7;217.0805_104.7;218.0869_19.0;225.0659_24.7;239.0922_299.7;240.0942_33.8;243.075_57.1 29 46 574 574_CNP0300597 0.41680118325283244 0.5667710178705003 InChI=1S/C12H16O6/c1-4-7-8(5-10(13)16-2)9(11(14)17-3)6-18-12(7)15/h4,8-9H,5-6H2,1-3H3 808.0;1056.0;1156.0;1256.0;1156.0;1056.0;1056.0;1156.0;1168.0;1268.0;1639.0;808.0;908.0;696.0;1056.0;696.0;1056.0;348.0;1172.0;1156.0;696.0;796.0;360.0;820.0;720.0;448.0 2 104.0497:[C]([C][O])C(=O)O[C];116.0491:[C]([C][O])([C])C(=O)O[C];117.0561:[C]([C][O])([C])C(=O)O[C];118.0645:[C]([C][O])([C])C(=O)O[C];128.0491:[C]([C][C]=O)[C]C(=O)O[C];129.0465:[C]([C])[C]([C][O])C(=O)O[C];130.0651:[C]([C])[C]([C][O])C(=O)O[C];131.0669:[C]([C])[C]([C][O])C(=O)O[C];142.0536:[C]([C][C]=O)[C]([C])C(=O)O[C];143.0603:[C]([C][C]=O)[C]([C])C(=O)O[C];145.0756:[C]([C][C]O[C])[C]C(=O)O[C];153.0432:[C]([C])=C([C][C]C(=O)O[C])[C]=O;163.0275:[C]([C])=C1[C]([C])[C]([C]OC1=O)[C]=O;169.0469:C1(=[C])[C][C]([C]OC1=O)C(=O)O[C];169.0766:[C]([C])=[C][C]([C])[C]([C][O])C(=O)O[C];171.0746:[C]([C])=[C]C(=O)O[C][C]C(=O)O[C];185.0571:[C]([C][C]=O)[C]([C]O[C]=O)C(=O)O[C];197.0817:[C]([C])=C1[C]([C])[C]([C]OC1=O)C(=O)O[C];199.0707:[C]1([C][C]=O)[C]C(=O)O[C][C]1C(=O)O[C];215.0824:[C](=[C])[C]([C]C(=O)O[C])[C]([C][O])C(=O)O[C];217.0805:[C]([C]C(=O)O[C])[C]([C]O[C]=O)C(=O)O[C];218.0869:[C]([C]C(=O)O[C])[C]([C]O[C]=O)C(=O)O[C];225.0659:[C]([C])=C1[C]([C][C]=O)[C]([C]OC1=O)C(=O)O[C];239.0922:[C]([C])=C([C]([C]C(=O)O[C])[C]([C])C(=O)O[C])[C]=O;240.0942:[C]([C])=C([C]([C]C(=O)O[C])[C]([C])C(=O)O[C])[C]=O;243.075:C1(=[C])[C]([C]C(=O)O[C])[C]([C]OC1=O)C(=O)O[C] 256.094688232 CNP0171689 C12H16O6 104.0497:[C4H6O3+H]+H+;116.0491:[C5H7O3]+H+;117.0561:[C5H7O3+H]+H+;118.0645:[C5H7O3+2H]+H+;128.0491:[C6H6O3+H]+H+;129.0465:[C6H9O3]+;130.0651:[C6H9O3]+H+;131.0669:[C6H9O3+H]+H+;142.0536:[C7H8O3+H]+H+;143.0603:[C7H8O3+2H]+H+;145.0756:[C7H10O3+2H]+H+;153.0432:[C8H10O3-H]+;163.0275:[C9H9O3-2H]+;169.0469:[C8H8O4]+H+;169.0766:[C9H13O3]+;171.0746:[C8H10O4]+H+;185.0571:[C8H8O5]+H+;197.0817:[C10H13O4]+;199.0707:[C9H8O5+2H]+H+;215.0824:[C10H13O5+H]+H+;217.0805:[C9H12O6]+H+;218.0869:[C9H12O6+H]+H+;225.0659:[C11H12O5]+H+;239.0922:[C12H16O5-H]+;240.0942:[C12H16O5]+;243.075:[C11H13O6+H]+H+ UHFFFAOYSA SKLFBVDVHXYCOT 481.4710544394701 104.0497_218.8;116.0491_223.6;117.0561_76.1;118.0645_195.0;128.0491_138.0;129.0465_28.5;130.0651_570.9;131.0669_39.0;142.0536_31.9;143.0603_218.8;145.0756_71.4;153.0432_52.3;163.0275_20.0;169.0469_19.0;169.0766_90.4;171.0746_76.1;185.0571_21.9;197.0817_37.6;199.0707_61.8;215.0824_44.7;217.0805_104.7;218.0869_19.0;225.0659_24.7;239.0922_299.7;240.0942_33.8;243.075_57.1 26 46 574 574_CNP0171689 0.40884841206466954 0.5576852903428581 InChI=1S/C12H16O6/c1-5-8-4-7(14)9(15)12(5,11(16)17-3)10(18-8)6(2)13/h5,8-10,15H,4H2,1-3H3 348.0;696.0;448.0;1156.0;360.0;1592.0;360.0;460.0;448.0;1044.0;1044.0;1044.0;1144.0;1044.0;1144.0;1604.0;796.0;1256.0;1044.0;1044.0;1044.0;1044.0 2 104.0497:[C]([C][O])C(=O)O[C];128.0491:C([C])([C]O[C][C][C]=O)=O;129.0465:[C]([C])[C]([C][O])C(=O)O[C];130.0651:[C]([C])[C]([C][O])C(=O)O[C];131.0669:[C]([C])[C]([C][O])C(=O)O[C];142.0536:[C]1([C])[C]O[C][C]1C(=O)O[C];143.0603:[C]1([C])[C]O[C][C]1C(=O)O[C];145.0756:[C]([C])([C]([C])[O])[C]C(=O)O[C];153.0432:[C]1([C])[C]2[C]C([C]([C]1[C]O2)[O])=O;163.0275:[C]1([C])[C]([C])O[C](C([C])=O)[C]1[C]=O;169.0469:C([C])([C]1[C]([C][C]O1)C(=O)O[C])=O;169.0766:[C]1([C])[C]([C])O[C](C([C])=O)[C]1[C][O];171.0746:[C]([C])[C]([C](C([C])=O)[O])C(=O)O[C];185.0571:C1([C][C]O[C][C]([C]1[O])C(=O)O[C])=O;197.0817:[C]1([C])[C]2[C]C([C]([C]1[C](C([C])=O)O2)[O])=O;199.0707:C1([C][C]2[C]C([C]1[O])([C]O2)C(=O)O[C])=O;215.0824:[C]1([C])[C]2[C]C([C](C1([C]O2)C(=O)O[C])[O])=O;217.0805:C([C])([C]([C]([C](C([C])=O)[O])C(=O)O[C])[O])=O;225.0659:[C]1([C])[C]2[C]C([C](C1([C](C([C])=O)O2)[C]=O)[O])=O;239.0922:[C]1([C])[C]2[C]C([C]C1([C](C([C])=O)O2)C(=O)O[C])=O;240.0942:[C]1([C])[C]2[C]C([C]C1([C](C([C])=O)O2)C(=O)O[C])=O;243.075:C([C])([C]1C2([C][C]([C]C([C]2[O])=O)O1)C(=O)O[C])=O 256.094688232 CNP0123538 C12H16O6 104.0497:[C4H5O3+2H]+H+;128.0491:[C6H7O3]+H+;129.0465:[C6H9O3]+;130.0651:[C6H9O3]+H+;131.0669:[C6H9O3+H]+H+;142.0536:[C7H9O3]+H+;143.0603:[C7H9O3+H]+H+;145.0756:[C7H10O3+2H]+H+;153.0432:[C8H10O3-H]+;163.0275:[C9H9O3-2H]+;169.0469:[C8H9O4]+;169.0766:[C9H13O3]+;171.0746:[C8H11O4]+;185.0571:[C8H9O5]+;197.0817:[C10H13O4]+;199.0707:[C9H10O5]+H+;215.0824:[C10H13O5+H]+H+;217.0805:[C9H11O6+H]+H+;225.0659:[C11H12O5]+H+;239.0922:[C12H14O5]+H+;240.0942:[C12H14O5+H]+H+;243.075:[C11H13O6+H]+H+ UHFFFAOYSA KTTSPNAZEWCRNZ 473.7527437369932 104.0497_218.8;128.0491_138.0;129.0465_28.5;130.0651_570.9;131.0669_39.0;142.0536_31.9;143.0603_218.8;145.0756_71.4;153.0432_52.3;163.0275_20.0;169.0469_19.0;169.0766_90.4;171.0746_76.1;185.0571_21.9;197.0817_37.6;199.0707_61.8;215.0824_44.7;217.0805_104.7;225.0659_24.7;239.0922_299.7;240.0942_33.8;243.075_57.1 22 46 574 574_CNP0123538 0.40673970422545935 0.5514896117932289 InChI=1S/C12H16O6/c1-3-15-10(13)9-6(2)18-12(14)4-7(9)8-5-16-11(12)17-8/h7-8,11,14H,3-5H2,1-2H3 920.0;908.0;1072.0;1404.0;1504.0;808.0;1516.0;360.0;460.0;1256.0;448.0;1504.0;708.0;708.0;808.0;1768.0;1256.0;1504.0;1056.0;908.0;696.0;1168.0;896.0;1332.0 2 104.0497:[C]([C])([C](O[C])[O])[O];116.0491:C([C])(=[C]C(=O)O[C])[O];117.0561:[C]([C])([C](O[C])O[C])[O];128.0491:[C]([C])OC([C]=C([C])[O])=O;129.0465:[C]([C])OC([C]=C([C])[O])=O;130.0651:[C]([C])OC([C]=C([C])[O])=O;131.0669:[C]([C])OC([C])([C]O[C])[O];142.0536:C1([C])=C([C][C][C]([O])O1)[C]=O;143.0603:[C]([C])OC(C(=C([C])[O])[C])=O;153.0432:C1([C])=[C][C]2[C]C([C]O[C]2)([O])O1;163.0275:C1([C])=[C][C]2[C][C]([C]3O[C][C]2O3)O1;169.0469:[C]12[C]C([C]3O[C][C]1O3)([O])O[C]=[C]2;169.0766:C1([C])=[C][C]2[C]C([C]O[C]2[C])([O])O1;171.0746:[C]12[C]C([C]3O[C][C]1O3)([O])O[C]=[C]2;185.0571:[C]1([C]C([C]2O[C][C]1O2)([O])[O])[C][C]=O;197.0817:C1([C])=C([C]2[C][C]([C]3O[C][C]2O3)O1)[C]=O;199.0707:[C]12[C]C([C]3O[C][C]1O3)([O])O[C]=C2[C]=O;215.0824:[C]([C])OC([C][C]1[C][C]([C]2O[C][C]1O2)[O])=O;217.0805:[C]([C])OC([C]=C([C])O[C]([C](O[C])[O])[O])=O;218.0869:[C]([C])OC([C]=C([C])O[C]([C](O[C])[O])[O])=O;225.0659:[C]([C])OC(C1=C([C])OC2([C][C]1[C]O[C]2)[O])=O;239.0922:[C]([C])OC(C1=C([C])O[C]2[C][C]1[C]3[C]O[C]2O3)=O;240.0942:[C]([C])OC(C1=C([C])O[C]2[C][C]1[C]3[C]O[C]2O3)=O;243.075:C1([C])=C([C]2[C]C([C]3O[C][C]2O3)([O])O1)C(=O)O[C] 256.094688232 CNP0280707 C12H16O6 104.0497:[C4H6O3+H]+H+;116.0491:[C5H5O3+2H]+H+;117.0561:[C5H7O3+H]+H+;128.0491:[C6H8O3]+;129.0465:[C6H8O3]+H+;130.0651:[C6H8O3+H]+H+;131.0669:[C6H9O3+H]+H+;142.0536:[C7H7O3+2H]+H+;143.0603:[C7H9O3+H]+H+;153.0432:[C8H9O3]+;163.0275:[C9H9O3-2H]+;169.0469:[C8H8O4]+H+;169.0766:[C9H11O3+H]+H+;171.0746:[C8H8O4+2H]+H+;185.0571:[C8H8O5]+H+;197.0817:[C10H10O4+2H]+H+;199.0707:[C9H8O5+2H]+H+;215.0824:[C10H13O5+H]+H+;217.0805:[C9H12O6]+H+;218.0869:[C9H12O6+H]+H+;225.0659:[C11H14O5-H]+;239.0922:[C12H14O5]+H+;240.0942:[C12H14O5+H]+H+;243.075:[C11H13O6+H]+H+ UHFFFAOYSA MCZHXNNYIMTKRZ 468.4895249233954 104.0497_218.8;116.0491_223.6;117.0561_76.1;128.0491_138.0;129.0465_28.5;130.0651_570.9;131.0669_39.0;142.0536_31.9;143.0603_218.8;153.0432_52.3;163.0275_20.0;169.0469_19.0;169.0766_90.4;171.0746_76.1;185.0571_21.9;197.0817_37.6;199.0707_61.8;215.0824_44.7;217.0805_104.7;218.0869_19.0;225.0659_24.7;239.0922_299.7;240.0942_33.8;243.075_57.1 24 46 574 574_CNP0280707 0.40607664695010837 0.5507445412972329 InChI=1S/C12H16O6/c1-2-3-4-7(13)5-6(12(16)17-4)9(15)11-10(18-11)8(5)14/h4,7-11,13-15H,2-3H2,1H3 1056.0;1044.0;696.0;796.0;796.0;360.0;460.0;1044.0;448.0;1144.0;1244.0;796.0;796.0;696.0;696.0;1244.0;1308.0;1320.0;796.0;1256.0;1044.0;1416.0;1144.0;708.0 2 104.0497:[C]1([C][O])[C]([C][O])O1;116.0491:[C]([C])[C]([C][O])O[C]=O;117.0561:[C]([C])[C]([C][O])O[C]=O;118.0645:[C]([C])[C]([C][O])O[C]=O;128.0491:[C]1=[C][C]([C]2[C]([C]1[O])O2)[O];129.0465:[C]([C])[C][C]([C][O])O[C]=O;130.0651:[C]([C])[C][C]([C][O])O[C]=O;131.0669:[C]([C])[C][C]([C][O])O[C]=O;142.0536:[C]([C])[C]1[C]([C]=[C]C(=O)O1)[O];143.0603:[C]([C])[C][C]OC([C][C][O])=O;145.0756:[C]([C])[C][C]([C]([C][C][O])[O])[O];153.0432:[C]([C])[C][C]1[C]([C]=[C]C(=O)O1)[O];163.0275:[C]([C])[C][C]1[C][C]=C([C][O])C(=O)O1;169.0469:[C]([C])[C]1[C]([C]=C([C][O])C(=O)O1)[O];169.0766:[C]([C])[C][C][C]([C]=C([C][O])[C]=O)[O];171.0746:[C]([C])[C]1[C]([C]=C([C][O])C(=O)O1)[O];185.0571:C1(=C([C][O])[C]([C]2[C]([C]1[O])O2)[O])[C]=O;197.0817:[C]([C])[C][C](C1=[C][C]([C]2[C]([C]1[O])O2)[O])[O];199.0707:[C]([C])[C]1[C](C(=C([C][O])C(=O)O1)[C][O])[O];215.0824:[C]([C])[C][C]1[C](C(=C([C][O])C(=O)O1)[C][O])[O];225.0659:[C]([C])[C][C]OC(C1=[C][C]([C]2[C]([C]1[O])O2)[O])=O;239.0922:[C]([C])[C][C]1[C]C2=C([C]([C]3[C]([C]2[O])O3)[O])C(=O)O1;240.0942:[C]([C])[C][C]1[C]C2=C([C]([C]3[C]([C]2[O])O3)[O])C(=O)O1;243.075:[C]([C])[C]1[C](C2=C([C]([C]3[C]([C]2[O])O3)[O])C(=O)O1)[O] 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0.5367017376877032 InChI=1S/C12H16O6/c13-8-3-1-7(2-4-8)5-12(17)11(16)10(15)9(14)6-18-12/h1-4,9-11,13-17H,5-6H2 808.0;1772.0;708.0;808.0;708.0;708.0;1920.0;2020.0;2120.0;1920.0;1920.0;2020.0;2120.0;1920.0;2020.0;708.0;1068.0;1684.0;2020.0;1584.0;2032.0;696.0;1932.0;1224.0;1932.0;2032.0;796.0;360.0;460.0;708.0 2 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0.40394906521216495 0.5205588687098588 InChI=1S/C12H16O6/c1-10(2)8(15)7(14)5-4-6(13)11(3)9(17-11)12(5,16)18-10/h4,7-9,14-16H,1-3H3 696.0;708.0;960.0;796.0;1056.0;1156.0;360.0;460.0;1404.0;448.0;808.0;708.0;1504.0;1504.0;1404.0;1404.0;1320.0;1392.0;1492.0;1156.0;708.0;796.0;708.0 2 104.0497:[C]([C][O])([C]([C])[O])[O];105.0448:[C]([C][O])([C]([C])[O])[O];116.0491:[C]([C])([C])O[C]([C][O])[O];117.0561:[C]([C][O])(C([C])([C])[O])[O];118.0645:[C]([C][O])(C([C])([C])[O])[O];128.0491:[C](=[C]C([C]([C])[O])=O)[C][O];129.0465:C([C])([C])([C][O])O[C]([C])[O];130.0651:C([C])([C])([C][O])O[C]([C])[O];131.0669:C([C])([C])([C][O])O[C]([C])[O];142.0536:[C]1[C][C]([O])OC([C])([C])[C]1[O];143.0603:[C]([C])([C])O[C]([C]1[C]([C])O1)[O];145.0756:[C]([C])([C])O[C]([C]1[C]([C])O1)[O];153.0432:C1(=[C])[C][C](C([C])([C])O[C]1[O])[O];169.0469:C1(=[C]C(C2([C])[C]([C]1[O])O2)=O)[C][O];171.0746:C1(=[C])[C]([C](C([C])([C])O[C]1[O])[O])[O];185.0571:C1(=[C]C(C2([C])[C](C1([O])[O])O2)=O)[C][O];197.0817:[C]1=[C]C(C2([C])[C](C1([O])O[C]([C])[C])O2)=O;199.0707:C1(=[C]C(C2([C])[C]([C]1[O])O2)=O)[C]([C][O])[O];215.0824:[C]1([C]C([C]2[C]([C])O2)([O])OC([C])([C])[C]1[O])[O];225.0659:[C]1=[C]C(C2([C])[C](C1([O])OC([C])([C])[C][O])O2)=O;239.0922:C12=[C]C(C3([C])[C](C1([O])OC([C])([C])[C]([C]2)[O])O3)=O;240.0942:C12=[C]C(C3([C])[C](C1([O])OC([C])([C])[C]([C]2)[O])O3)=O;243.075:C12=[C]C(C3([C])[C](C1([O])O[C]([C])[C]([C]2[O])[O])O3)=O 256.094688232 CNP0106612 C12H16O6 104.0497:[C4H7O3]+H+;105.0448:[C4H7O3+H]+H+;116.0491:[C5H8O3]+;117.0561:[C5H10O3-H]+;118.0645:[C5H10O3]+;128.0491:[C6H6O3+H]+H+;129.0465:[C6H10O3-H]+;130.0651:[C6H10O3]+;131.0669:[C6H10O3]+H+;142.0536:[C7H9O3]+H+;143.0603:[C7H11O3]+;145.0756:[C7H11O3+H]+H+;153.0432:[C8H10O3-H]+;169.0469:[C8H8O4]+H+;171.0746:[C8H12O4-H]+;185.0571:[C8H8O5]+H+;197.0817:[C10H12O4]+H+;199.0707:[C9H10O5]+H+;215.0824:[C10H15O5]+;225.0659:[C11H14O5-H]+;239.0922:[C12H14O5]+H+;240.0942:[C12H14O5+H]+H+;243.075:[C11H13O6+H]+H+ UHFFFAOYSA HXCWQQKTPFIZQP 442.2139091678466 104.0497_218.8;105.0448_114.2;116.0491_223.6;117.0561_76.1;118.0645_195.0;128.0491_138.0;129.0465_28.5;130.0651_570.9;131.0669_39.0;142.0536_31.9;143.0603_218.8;145.0756_71.4;153.0432_52.3;169.0469_19.0;171.0746_76.1;185.0571_21.9;197.0817_37.6;199.0707_61.8;215.0824_44.7;225.0659_24.7;239.0922_299.7;240.0942_33.8;243.075_57.1 23 46 574 574_CNP0106612 0.3976587808272036 0.5154623147352355 InChI=1S/C12H16O6/c13-6-8-9(14)10(15)11(16)12(18-8)17-7-4-2-1-3-5-7/h1-5,8-16H,6H2 360.0;708.0;708.0;1068.0;1168.0;1268.0;1920.0;2020.0;2120.0;2020.0;2120.0;708.0;1068.0;1932.0;1920.0;1572.0;696.0;1572.0;1784.0;1224.0;1224.0;348.0;360.0;460.0;1224.0 2 77.0375:[c]1[c][c][c][c][c]1;104.0497:[C]([C][O])[C]([C][O])[O];105.0448:[C]([C][O])[C]([C][O])[O];116.0491:[C]([C])[C]([C]([C][O])[O])[O];117.0561:[C]([C])[C]([C]([C][O])[O])[O];118.0645:[C]([C])[C]([C]([C][O])[O])[O];128.0491:[c]([c])[c]O[C]O[C][C][O];129.0465:[c]([c])[c]O[C]O[C][C][O];130.0651:[c]([c])[c]O[C]O[C][C][O];142.0536:[c]([c])c([c])O[C]O[C][C][O];143.0603:[c]([c])c([c])O[C]O[C][C][O];153.0432:[c]1[c][c][c]c([c]1)O[C]([C][O])[O];163.0275:[c]1[c][c][c]c([c]1)O[C]([C]([C])[O])[O];169.0469:[c]([c])c([c][c])O[C]([C]([C][O])[O])[O];171.0746:[c]([c])c([c])O[C]([C][O])O[C][C][O];185.0571:[c]([c])[c]O[C]1[C]([C]([C]([C]O1)[O])[O])[O];197.0817:[c]1[c][c][c]c([c]1)O[C]([C][O])O[C][C][O];199.0707:[c]([c])c([c])O[C]1[C]([C]([C]([C]O1)[O])[O])[O];215.0824:[c]([c])c([c])O[C]1[C]([C]([C]([C]([C])O1)[O])[O])[O];217.0805:[c]([c])[c]O[C]1[C]([C]([C]([C]([C][O])O1)[O])[O])[O];218.0869:[c]([c])[c]O[C]1[C]([C]([C]([C]([C][O])O1)[O])[O])[O];225.0659:[c]1[c][c][c]c([c]1)O[C]2[C]([C]([C]([C]O2)[O])[O])[O];239.0922:[c]1[c][c][c]c([c]1)O[C]2[C]([C]([C]([C]([C])O2)[O])[O])[O];240.0942:[c]1[c][c][c]c([c]1)O[C]2[C]([C]([C]([C]([C])O2)[O])[O])[O];243.075:[c]([c])c([c][c])O[C]1[C]([C]([C]([C]([C][O])O1)[O])[O])[O] 256.094688232 CNP0150605 C12H16O6 77.0375:[C6H5]+;104.0497:[C4H8O3]+;105.0448:[C4H8O3]+H+;116.0491:[C5H7O3]+H+;117.0561:[C5H7O3+H]+H+;118.0645:[C5H7O3+2H]+H+;128.0491:[C6H7O3]+H+;129.0465:[C6H7O3+H]+H+;130.0651:[C6H7O3+2H]+H+;142.0536:[C7H8O3+H]+H+;143.0603:[C7H8O3+2H]+H+;153.0432:[C8H8O3]+H+;163.0275:[C9H7O3]+;169.0469:[C8H9O4]+;171.0746:[C8H10O4]+H+;185.0571:[C8H9O5]+;197.0817:[C10H12O4]+H+;199.0707:[C9H10O5]+H+;215.0824:[C10H12O5+2H]+H+;217.0805:[C9H13O6]+;218.0869:[C9H13O6]+H+;225.0659:[C11H12O5]+H+;239.0922:[C12H14O5]+H+;240.0942:[C12H14O5+H]+H+;243.075:[C11H15O6]+ UHFFFAOYSA NEZJDVYDSZTRFS 437.8843948864191 77.0375_66.6;104.0497_218.8;105.0448_114.2;116.0491_223.6;117.0561_76.1;118.0645_195.0;128.0491_138.0;129.0465_28.5;130.0651_570.9;142.0536_31.9;143.0603_218.8;153.0432_52.3;163.0275_20.0;169.0469_19.0;171.0746_76.1;185.0571_21.9;197.0817_37.6;199.0707_61.8;215.0824_44.7;217.0805_104.7;218.0869_19.0;225.0659_24.7;239.0922_299.7;240.0942_33.8;243.075_57.1 25 46 574 574_CNP0150605 0.3988733421704248 0.488800437512173 InChI=1S/C12H16O6/c1-6(13)7-8(14)10(16-3)12(18-5)11(17-4)9(7)15-2/h14H,1-5H3 808.0;708.0;448.0;360.0;360.0;460.0;1224.0;448.0;1324.0;1224.0;1224.0;1224.0;1324.0;1224.0;1324.0;1584.0;1324.0;1967.0;1224.0;1684.0 2 116.0491:c([c][O])([c]O[C])O[C];117.0561:c([c][O])([c]O[C])O[C];128.0491:C([C])([c]c([c]O[C])[O])=O;129.0465:c([c]O[C])([c]O[C])O[C];130.0651:c([c]O[C])([c]O[C])O[C];131.0669:c([c]O[C])([c]O[C])O[C];142.0536:C([C])([c]c([c]O[C])O[C])=O;143.0603:C([C])([c]c([c]O[C])O[C])=O;153.0432:C([C])([c][c]c([c]O[C])O[C])=O;169.0469:C([C])([c]c(c([c]O[C])O[C])[O])=O;169.0766:[C]([C])[c]c(c([c]O[C])O[C])O[C];171.0746:C([C])([c]c(c([c]O[C])O[C])[O])=O;185.0571:c([c][O])(c(c([c][O])O[C])O[C])O[C];197.0817:[c]1[c]c(c(c(c1O[C])O[C])O[C])O[C];199.0707:c1([c]c(c(c(c1O[C])O[C])O[C])[O])[O];215.0824:c1([c]c(c(c(c1O[C])O[C])O[C])O[C])[O];225.0659:C([C])(c1c(c(c(c([c]1)O[C])O[C])O[C])[O])=O;239.0922:C([C])(c1[c]c(c(c(c1O[C])O[C])O[C])O[C])=O;240.0942:C([C])(c1[c]c(c(c(c1O[C])O[C])O[C])O[C])=O;243.075:c1([C]=O)c(c(c(c(c1O[C])O[C])O[C])O[C])[O] 256.094688232 CNP0217029 C12H16O6 116.0491:[C5H7O3]+H+;117.0561:[C5H7O3+H]+H+;128.0491:[C6H7O3]+H+;129.0465:[C6H9O3]+;130.0651:[C6H9O3]+H+;131.0669:[C6H9O3+H]+H+;142.0536:[C7H9O3]+H+;143.0603:[C7H9O3+H]+H+;153.0432:[C8H8O3]+H+;169.0469:[C8H10O4-H]+;169.0766:[C9H12O3]+H+;171.0746:[C8H10O4]+H+;185.0571:[C8H10O5-H]+;197.0817:[C10H11O4+H]+H+;199.0707:[C9H10O5]+H+;215.0824:[C10H13O5+H]+H+;225.0659:[C11H12O5]+H+;239.0922:[C12H14O5]+H+;240.0942:[C12H14O5+H]+H+;243.075:[C11H13O6+H]+H+ UHFFFAOYSA HLANCZONPAGXFJ 415.23517371036974 116.0491_223.6;117.0561_76.1;128.0491_138.0;129.0465_28.5;130.0651_570.9;131.0669_39.0;142.0536_31.9;143.0603_218.8;153.0432_52.3;169.0469_19.0;169.0766_90.4;171.0746_76.1;185.0571_21.9;197.0817_37.6;199.0707_61.8;215.0824_44.7;225.0659_24.7;239.0922_299.7;240.0942_33.8;243.075_57.1 20 46 574 574_CNP0217029 0.39562781821077225 0.4882262332225966 InChI=1S/C12H16O6/c1-7-9(5-13)8(4-11(14)16-2)10(6-18-7)12(15)17-3/h5-9H,4H2,1-3H3 348.0;960.0;696.0;360.0;820.0;720.0;1244.0;448.0;696.0;696.0;796.0;1044.0;1056.0;1156.0;796.0;908.0;696.0;696.0;696.0;808.0 2 116.0491:[C](=[C]O[C])C(=O)O[C];128.0491:[C]([C])O[C]=[C]C(=O)O[C];129.0465:[C]([C])O[C]=[C]C(=O)O[C];130.0651:[C]([C])O[C]=[C]C(=O)O[C];142.0536:[C]([C])O[C]=C([C])C(=O)O[C];143.0603:[C]([C])([C][C][C]C(=O)O[C])[O];145.0756:[C]([C])([C][C][C]C(=O)O[C])[O];153.0432:[C]1([C])[C][C]C(=[C]O1)C(=O)O[C];163.0275:[C]1([C])[C]([C]=O)[C]([C])C(=[C]O1)[C]=O;169.0469:[C]1([C]=O)[C]O[C]=C([C]1)C(=O)O[C];169.0766:[C]1([C])[C][C]([C])C(=[C]O1)C(=O)O[C];171.0746:[C]([C])([C][C]=O)O[C]=[C]C(=O)O[C];185.0571:[C]([C]C(=O)O[C])C(=[C][O])C(=O)O[C];197.0817:[C]1([C])[C]([C]=O)[C]([C])C(=[C]O1)C(=O)O[C];199.0707:[C]([C]C(=O)O[C])([C][C]=O)[C]C(=O)O[C];215.0824:[C]([C])O[C]=C([C][C]C(=O)O[C])C(=O)O[C];225.0659:[C]1([C])[C]([C]=O)[C]([C][C]=O)C(=[C]O1)C(=O)O[C];239.0922:[C]([C])[C]([C]=O)[C]([C]C(=O)O[C])C(=[C])C(=O)O[C];240.0942:[C]([C])[C]([C]=O)[C]([C]C(=O)O[C])C(=[C])C(=O)O[C];243.075:[C]1([C]C(=O)O[C])[C]([C]=O)[C]O[C]=C1C(=O)O[C] 256.094688232 CNP0304236 C12H16O6 116.0491:[C5H5O3+2H]+H+;128.0491:[C6H8O3]+;129.0465:[C6H8O3]+H+;130.0651:[C6H8O3+H]+H+;142.0536:[C7H9O3]+H+;143.0603:[C7H11O3]+;145.0756:[C7H11O3+H]+H+;153.0432:[C8H10O3-H]+;163.0275:[C9H9O3-2H]+;169.0469:[C8H8O4]+H+;169.0766:[C9H12O3]+H+;171.0746:[C8H10O4]+H+;185.0571:[C8H10O5-H]+;197.0817:[C10H13O4]+;199.0707:[C9H11O5]+;215.0824:[C10H14O5]+H+;225.0659:[C11H12O5]+H+;239.0922:[C12H16O5-H]+;240.0942:[C12H16O5]+;243.075:[C11H13O6+H]+H+ UHFFFAOYSA NTCBDZLDJOMIAC 414.7473881037507 116.0491_223.6;128.0491_138.0;129.0465_28.5;130.0651_570.9;142.0536_31.9;143.0603_218.8;145.0756_71.4;153.0432_52.3;163.0275_20.0;169.0469_19.0;169.0766_90.4;171.0746_76.1;185.0571_21.9;197.0817_37.6;199.0707_61.8;215.0824_44.7;225.0659_24.7;239.0922_299.7;240.0942_33.8;243.075_57.1 20 46 574 574_CNP0304236 0.3888330475767238 0.4758499880791899 InChI=1S/C12H16O6/c13-6-10(16)12(18)11(17)9(15)5-7-1-3-8(14)4-2-7/h1-4,10-14,16-18H,5-6H2 448.0;808.0;1772.0;1572.0;708.0;1224.0;808.0;348.0;708.0;808.0;360.0;460.0;1672.0;1224.0;1772.0;1572.0;1672.0;1772.0;1672.0;1772.0;1572.0;1572.0;1772.0;1584.0 2 77.0375:[c]1[c][c][c][c][c]1;81.0693:[c][c]c([c][c])[C];89.0376:[c]1[c]c([c][c][c]1)[C];91.0544:[c]1[c]c([c][c][c]1)[C];104.0497:[C]([C])([C]([C][O])[O])[O];105.0448:[C]([C])([C]([C][O])[O])[O];116.0491:[c][C]C([C]([C][O])[O])=O;117.0561:[c][C]C([C]([C][O])[O])=O;128.0491:[c]([c])[C]C([C]([C][O])[O])=O;129.0465:[c]([c])[C]C([C]([C][O])[O])=O;130.0651:[c]([c])[C]C([C]([C][O])[O])=O;142.0536:c([c])([c])[C]C([C]([C][O])[O])=O;143.0603:c([c])([c])[C]C([C]([C][O])[O])=O;153.0432:[c]([c][c][C]C([C][O])=O)c([c])[O];169.0469:c([c])([c])[C]C([C]([C]([C][O])[O])[O])=O;169.0766:[c][c]c([c][c])[C]C([C]([C][O])[O])=O;171.0746:[c]([c])[C]C([C]([C]([C]([C])[O])[O])[O])=O;197.0817:[c]1[c]c([c][c]c1[O])[C]C([C]([C][O])[O])=O;199.0707:[c]([c][c][C]C([C]([C]([C][O])[O])[O])=O)[c][O];215.0824:[c][c]c([c])[C]C([C]([C]([C]([C][O])[O])[O])[O])=O;225.0659:[c]1[c]c([c][c]c1[O])[C]C([C]([C]([C][O])[O])[O])=O;239.0922:[c]1[c]c([c][c]c1[O])[C]C([C]([C]([C]([C])[O])[O])[O])=O;240.0942:[c]1[c]c([c][c]c1[O])[C]C([C]([C]([C]([C])[O])[O])[O])=O;243.075:[c]([c][c][C]C([C]([C]([C]([C][O])[O])[O])[O])=O)c([c])[O] 256.094688232 CNP0425660 C12H16O6 77.0375:[C6H3+H]+H+;81.0693:[C6H6+2H]+H+;89.0376:[C7H5]+;91.0544:[C7H5+H]+H+;104.0497:[C4H7O3]+H+;105.0448:[C4H7O3+H]+H+;116.0491:[C5H6O3+H]+H+;117.0561:[C5H6O3+2H]+H+;128.0491:[C6H7O3]+H+;129.0465:[C6H7O3+H]+H+;130.0651:[C6H7O3+2H]+H+;142.0536:[C7H8O3+H]+H+;143.0603:[C7H8O3+2H]+H+;153.0432:[C8H8O3]+H+;169.0469:[C8H9O4]+;169.0766:[C9H10O3+2H]+H+;171.0746:[C8H10O4]+H+;197.0817:[C10H11O4+H]+H+;199.0707:[C9H10O5]+H+;215.0824:[C10H14O5]+H+;225.0659:[C11H12O5]+H+;239.0922:[C12H14O5]+H+;240.0942:[C12H14O5+H]+H+;243.075:[C11H15O6]+ UHFFFAOYSA PUEMXEQAELSUAM 404.23378805838126 77.0375_66.6;81.0693_21.4;89.0376_40.9;91.0544_185.5;104.0497_218.8;105.0448_114.2;116.0491_223.6;117.0561_76.1;128.0491_138.0;129.0465_28.5;130.0651_570.9;142.0536_31.9;143.0603_218.8;153.0432_52.3;169.0469_19.0;169.0766_90.4;171.0746_76.1;197.0817_37.6;199.0707_61.8;215.0824_44.7;225.0659_24.7;239.0922_299.7;240.0942_33.8;243.075_57.1 24 46 574 574_CNP0425660 0.3945799599606025 0.4740796911035899 InChI=1S/C12H16O6/c1-3-7(13)11-6(2)10(12(16)17)8(18-11)4-5-9(14)15/h7,13H,3-5H2,1-2H3,(H,14,15)(H,16,17) 348.0;1715.0;448.0;2067.0;1772.0;808.0;360.0;460.0;1772.0;448.0;1803.0;1903.0;1672.0;1772.0;696.0;908.0;696.0;1191.0;896.0;896.0 2 81.0693:[C]([C])[C][c][c][C];116.0491:[C]([C][c]o[c])C(=O)[O];128.0491:[c]([C])c(c([C])o)C(=O)[O];129.0465:[c]([C])c(c([C])o)C(=O)[O];142.0536:[C]([C][c]o[c][c][C])C(=O)[O];143.0603:[C]([C][c]o[c][c][C])C(=O)[O];153.0432:[C][C]c1c(c([C])[c]o1)C(=O)[O];163.0275:[C]([C])[C]c1c([C])c([c]o1)C(=O)[O];169.0469:c1([C])c([c]oc1[C]([C])[O])C(=O)[O];169.0766:[C]([C])[C](c1c([C])c([c]o1)[C][O])[O];171.0746:c1([C])c([c]oc1[C]([C])[O])C(=O)[O];185.0571:[C]([C]c1c([c][c]o1)C(=O)[O])C(=O)[O];197.0817:[C]([C])[C](c1c([C])c(c([C])o1)C(=O)[O])[O];199.0707:[C]([C]c1c(c([C])[c]o1)C(=O)[O])C(=O)[O];215.0824:[C]([C])[C]([c]oc([C][C][C][O])[c]C(=O)[O])[O];217.0805:[C]([C]c([c]C(=O)[O])o[c][C]([C])[O])C(=O)[O];225.0659:[C]([C]c1c(c([C])c([C][C])o1)C(=O)[O])C(=O)[O];239.0922:[C]([C])[C]c1c([C])c(c([C][C]C(=O)[O])o1)C(=O)[O];240.0942:[C]([C])[C]c1c([C])c(c([C][C]C(=O)[O])o1)C(=O)[O];243.075:[C]([C]c1c(c([C])c([C]([C])[O])o1)C(=O)[O])C(=O)[O] 256.094688232 CNP0272047 C12H16O6 81.0693:[C6H8]+H+;116.0491:[C5H5O3+2H]+H+;128.0491:[C6H6O3+H]+H+;129.0465:[C6H6O3+2H]+H+;142.0536:[C7H8O3+H]+H+;143.0603:[C7H8O3+2H]+H+;153.0432:[C8H8O3]+H+;163.0275:[C9H9O3-2H]+;169.0469:[C8H8O4]+H+;169.0766:[C9H11O3+H]+H+;171.0746:[C8H8O4+2H]+H+;185.0571:[C8H6O5+2H]+H+;197.0817:[C10H13O4]+;199.0707:[C9H9O5+H]+H+;215.0824:[C10H13O5+H]+H+;217.0805:[C9H10O6+2H]+H+;225.0659:[C11H11O5+H]+H+;239.0922:[C12H14O5]+H+;240.0942:[C12H14O5+H]+H+;243.075:[C11H13O6+H]+H+ UHFFFAOYSA OZOJARPUDFLESM 402.72992366758086 81.0693_21.4;116.0491_223.6;128.0491_138.0;129.0465_28.5;142.0536_31.9;143.0603_218.8;153.0432_52.3;163.0275_20.0;169.0469_19.0;169.0766_90.4;171.0746_76.1;185.0571_21.9;197.0817_37.6;199.0707_61.8;215.0824_44.7;217.0805_104.7;225.0659_24.7;239.0922_299.7;240.0942_33.8;243.075_57.1 20 46 574 574_CNP0272047 0.3879105319712862 0.4740041550266805 InChI=1S/C12H16O6/c1-3-8(11(15)16)5-4-6-9(12(17)18)7(2)10(13)14/h4-7,9H,3H2,1-2H3,(H,13,14)(H,15,16)(H,17,18) 796.0;896.0;796.0;808.0;908.0;360.0;460.0;908.0;448.0;1191.0;1291.0;1072.0;1172.0;1455.0;1555.0;908.0;1191.0;972.0;908.0;696.0;1191.0;612.0 2 77.0375:[C]([C])[C]=[C][C]=[C];81.0693:[C]([C])[C]=[C][C]=[C];105.0448:[C]([C])C(=[C][C]=[C])[C]=O;116.0491:[C]([C])([C]C(=O)[O])[C]=O;117.0561:[C]([C])([C]C(=O)[O])[C][O];118.0645:[C]([C])([C]C(=O)[O])[C][O];128.0491:[C]([C])([C]([C])C(=O)[O])[C]=O;129.0465:[C]([C])([C]([C])C(=O)[O])[C]=O;130.0651:[C]([C])([C]([C])C(=O)[O])[C][O];131.0669:[C]([C])([C]([C])C(=O)[O])[C][O];142.0536:[C](=[C])[C]([C]([C])[C]=O)C(=O)[O];143.0603:[C](=[C])[C]([C]([C])[C][O])C(=O)[O];153.0432:[C][C]=[C][C]([C]([C])[C]=O)C(=O)[O];163.0275:[C]([C])C(=[C][C]=[C][C]C(=O)[O])[C]=O;169.0469:[C]([C]=[C][C]C(=O)[O])=C([C])C([O])=O;169.0766:[C]([C])C(=[C][C]=[C][C]C(=O)[O])[C][O];171.0746:[C][C]=[C][C]([C]([C])C(=O)[O])C(=O)[O];197.0817:[C]([C]=[C][C]([C][C])C(=O)[O])=C([C])C([O])=O;225.0659:[C]([C]=[C][C]([C]([C])[C]=O)C(=O)[O])=C([C])C([O])=O;239.0922:[C]([C])C(=[C][C]=[C][C]([C]([C])[C]=O)C(=O)[O])C([O])=O;240.0942:[C]([C])C(=[C][C]=[C][C]([C]([C])[C]=O)C(=O)[O])C([O])=O;243.075:[C]([C]=[C][C]([C]([C])C(=O)[O])C(=O)[O])=C([C])C([O])=O 256.094688232 CNP0203122 C12H16O6 77.0375:[C6H7-2H]+;81.0693:[C6H7+H]+H+;105.0448:[C7H7O-2H]+;116.0491:[C5H5O3+2H]+H+;117.0561:[C5H7O3+H]+H+;118.0645:[C5H7O3+2H]+H+;128.0491:[C6H6O3+H]+H+;129.0465:[C6H6O3+2H]+H+;130.0651:[C6H8O3+H]+H+;131.0669:[C6H8O3+2H]+H+;142.0536:[C7H7O3+2H]+H+;143.0603:[C7H9O3+H]+H+;153.0432:[C8H8O3]+H+;163.0275:[C9H9O3-2H]+;169.0469:[C8H8O4]+H+;169.0766:[C9H11O3+H]+H+;171.0746:[C8H10O4]+H+;197.0817:[C10H11O4+H]+H+;225.0659:[C11H11O5+H]+H+;239.0922:[C12H14O5]+H+;240.0942:[C12H14O5+H]+H+;243.075:[C11H13O6+H]+H+ UHFFFAOYSA VGXLURQUYDFNJB 402.6657558935573 77.0375_66.6;81.0693_21.4;105.0448_114.2;116.0491_223.6;117.0561_76.1;118.0645_195.0;128.0491_138.0;129.0465_28.5;130.0651_570.9;131.0669_39.0;142.0536_31.9;143.0603_218.8;153.0432_52.3;163.0275_20.0;169.0469_19.0;169.0766_90.4;171.0746_76.1;197.0817_37.6;225.0659_24.7;239.0922_299.7;240.0942_33.8;243.075_57.1 22 46 574 574_CNP0203122 0.38487873500135705 0.4567931247731206 InChI=1S/C12H16O6/c1-12(2)8(10(15)17-3)6(13)5-7(14)9(12)11(16)18-4/h8-9H,5H2,1-4H3 348.0;1044.0;696.0;360.0;843.0;743.0;796.0;448.0;1044.0;1144.0;1244.0;696.0;696.0;1056.0;908.0;1044.0;1044.0;1044.0;1256.0 2 116.0491:C([C])([C]C(=O)O[C])=O;128.0491:[C]([C]=O)(C(=O)O[C])[C][C];129.0465:[C]([C]=O)(C(=O)O[C])[C][C];130.0651:[C]([C]=O)(C(=O)O[C])[C][C];142.0536:[C]([C]=O)(C(=O)O[C])[C]([C])[C];143.0603:[C]([C]=O)(C(=O)O[C])[C]([C])[C];153.0432:[C]([C]C([C]([C]=O)[C]([C])[C])=O)=O;163.0275:C1([C]C([C]([C]=O)C([C])([C])[C]1)=O)=O;169.0469:[C]([C]C([C](C(=O)O[C])[C][C])=O)=O;169.0766:C([C])([C](C(=O)O[C])C([C])([C])[C])=O;171.0746:C([C][C]([C])[C]C(=O)O[C])(=O)O[C];185.0571:C([C]C([C]C(=O)O[C])=O)([C][C]=O)=O;197.0817:C1([C]C([C](C(=O)O[C])C([C])([C])[C]1)=O)=O;199.0707:[C]([C]=O)(C(=O)O[C])[C]([C])[C]C(=O)O[C];215.0824:[C]([C]=O)(C(=O)O[C])C([C])([C])[C]C(=O)O[C];225.0659:C1([C]C([C](C(=O)O[C])C([C])([C])[C]1[C]=O)=O)=O;239.0922:[C]1[C]C([C](C(=O)O[C])C([C])([C])[C]1C(=O)O[C])=O;240.0942:[C]1[C]C([C](C(=O)O[C])C([C])([C])[C]1C(=O)O[C])=O;243.075:C1([C]C([C](C(=O)O[C])[C]([C])[C]1C(=O)O[C])=O)=O 256.094688232 CNP0179843 C12H16O6 116.0491:[C5H6O3+H]+H+;128.0491:[C6H7O3]+H+;129.0465:[C6H7O3+H]+H+;130.0651:[C6H7O3+2H]+H+;142.0536:[C7H10O3]+;143.0603:[C7H10O3]+H+;153.0432:[C8H8O3]+H+;163.0275:[C9H9O3-2H]+;169.0469:[C8H9O4]+;169.0766:[C9H13O3]+;171.0746:[C8H11O4]+;185.0571:[C8H6O5+2H]+H+;197.0817:[C10H13O4]+;199.0707:[C9H11O5]+;215.0824:[C10H14O5]+H+;225.0659:[C11H12O5]+H+;239.0922:[C12H16O5-H]+;240.0942:[C12H16O5]+;243.075:[C11H13O6+H]+H+ UHFFFAOYSA YSNJGUXNHJHWJZ 388.0450137897956 116.0491_223.6;128.0491_138.0;129.0465_28.5;130.0651_570.9;142.0536_31.9;143.0603_218.8;153.0432_52.3;163.0275_20.0;169.0469_19.0;169.0766_90.4;171.0746_76.1;185.0571_21.9;197.0817_37.6;199.0707_61.8;215.0824_44.7;225.0659_24.7;239.0922_299.7;240.0942_33.8;243.075_57.1 19 46 574 574_CNP0179843 0.38063773105517684 0.4544250851202407 InChI=1S/C12H16O6/c1-2-3-4-5-7(13)10-11(16)8(6-9(14)15)18-12(10)17/h8,16H,2-6H2,1H3,(H,14,15) 348.0;1291.0;1056.0;1156.0;1703.0;808.0;1915.0;360.0;460.0;1256.0;448.0;1256.0;1520.0;1256.0;1520.0;1056.0;696.0;708.0;896.0;1056.0 2 81.0693:[C]([C])[C][C][C][C];95.0844:[C]([C])[C][C][C][C][C];104.0497:[C]([C][C][O])([C][O])[O];116.0491:[C]([C]C(=O)[O])C(=[C])[O];128.0491:[C]([C])C(C(=[C][O])[C]=O)=O;129.0465:[C]([C])[C]C([C]C(=O)[O])=O;142.0536:[C]([C])[C]C(C(=[C][O])[C]=O)=O;143.0603:[C]([C])[C][C]C([C]C(=O)[O])=O;153.0432:[C]([C])[C][C]C(C(=[C][O])[C]=O)=O;169.0469:[C]([C])[C]C(C1=C([C]OC1=O)[O])=O;169.0766:[C]([C])[C][C][C]C(C(=[C][O])[C]=O)=O;171.0746:[C]([C])[C]C(C1=C([C]OC1=O)[O])=O;185.0571:[C]([C])C([C]=C([C]([C]C(=O)[O])[O])[O])=O;197.0817:[C]([C])[C][C][C]C(C1=C([C]OC1=O)[O])=O;199.0707:[C]([C])[C]C([C]=C([C]([C]C(=O)[O])[O])[O])=O;215.0824:[C]([C])[C][C]C([C]=C([C]([C]C(=O)[O])[O])[O])=O;225.0659:[C]([C])[C][C]C(C1=C([C]([C][C]=O)OC1=O)[O])=O;239.0922:[C]([C])[C][C][C]C(C1=C([C]([C][C]=O)OC1=O)[O])=O;240.0942:[C]([C])[C][C][C]C(C1=C([C]([C][C]=O)OC1=O)[O])=O;243.075:[C]([C])[C][C]C(C1=C([C]([C]C(=O)[O])OC1=O)[O])=O 256.094688232 CNP0310681 C12H16O6 81.0693:[C6H11-2H]+;95.0844:[C7H11]+;104.0497:[C4H5O3+2H]+H+;116.0491:[C5H5O3+2H]+H+;128.0491:[C6H5O3+2H]+H+;129.0465:[C6H6O3+2H]+H+;142.0536:[C7H7O3+2H]+H+;143.0603:[C7H8O3+2H]+H+;153.0432:[C8H9O3]+;169.0469:[C8H8O4]+H+;169.0766:[C9H12O3]+H+;171.0746:[C8H8O4+2H]+H+;185.0571:[C8H9O5]+;197.0817:[C10H13O4]+;199.0707:[C9H11O5]+;215.0824:[C10H13O5+H]+H+;225.0659:[C11H11O5+H]+H+;239.0922:[C12H14O5]+H+;240.0942:[C12H14O5+H]+H+;243.075:[C11H13O6+H]+H+ UHFFFAOYSA YZMZGKYVOIAWJS 386.0333679704481 81.0693_21.4;95.0844_19.5;104.0497_218.8;116.0491_223.6;128.0491_138.0;129.0465_28.5;142.0536_31.9;143.0603_218.8;153.0432_52.3;169.0469_19.0;169.0766_90.4;171.0746_76.1;185.0571_21.9;197.0817_37.6;199.0707_61.8;215.0824_44.7;225.0659_24.7;239.0922_299.7;240.0942_33.8;243.075_57.1 20 46 574 574_CNP0310681 0.3809794932703506 1.0 InChI=1S/C15H20N2O2/c1-16(2)13-8-9-14(18)17(15(13)19)11-10-12-6-4-3-5-7-12/h3-7,13H,8-11H2,1-2H3 753.0;1729.0;696.0;796.0;348.0;448.0;405.0;305.0;305.0;653.0;710.0;610.0;710.0;1201.0;1396.0;1201.0;653.0;348.0;1396.0;1396.0;1058.0;753.0;653.0 2 69.0696:[c]([c])[c][C][C];86.0965:[C][C][C]N([C])[C];87.0996:[C][C][C]N([C])[C];91.0539:[c]1[c][c][c]c([c]1)[C];93.0692:[c]1[c][c][c]c([c]1)[C];104.0565:[c]1[c][c][c]c([c]1)[C][C];105.0695:[c]1[c][c][c]c([c]1)[C][C];106.0712:[c]1[c][c][c]c([c]1)[C][C];114.0915:[C][C][C]([C]=O)N([C])[C];118.066:[c]1[c][c][c]c([c]1)[C][C][N];120.0807:[c]1[c][c][c]c([c]1)[C][C][N];121.0837:[c]1[c][c][c]c([c]1)[C][C][N];130.0644:C([C]N([C])[C])([N][C]=O)=O;132.0807:[c]1[c][c][c]c([c]1)[C][C][N][C];144.0802:C([C])([N]C([C]N([C])[C])=O)=O;148.0756:[c]1[c][c][c]c([c]1)[C][C][N][C]=O;170.1048:[C]1[C][C](C(N([C])C1=O)=O)N([C])[C];188.1434:[c]1[c][c][c]c([c]1)[C][C][N][C][C]N([C])[C];189.1461:[c]1[c][c][c]c([c]1)[C][C][N][C][C]N([C])[C];216.1382:[c]1[c][c][c]c([c]1)[C][C][N]C([C]([C][C])[N][C])=O;217.1425:[c]1[c][c][c]c([c]1)[C][C][N]C([C]([C])N([C])[C])=O;233.1649:[c]1[c][c][c]c([c]1)[C][C][N]C([C]([C][C])N([C])[C])=O;234.1683:[c]1[c][c][c]c([c]1)[C][C][N]C([C]([C][C])N([C])[C])=O 260.15247788 CNP0375760 C15H20N2O2 69.0696:[C5H6+2H]+H+;86.0965:[C5H11N]+H+;87.0996:[C5H11N+H]+H+;91.0539:[C7H7]+;93.0692:[C7H7+H]+H+;104.0565:[C8H9-H]+;105.0695:[C8H9]+;106.0712:[C8H9]+H+;114.0915:[C6H11NO]+H+;118.066:[C8H9N-H]+;120.0807:[C8H9N]+H+;121.0837:[C8H9N+H]+H+;130.0644:[C5H7N2O2+2H]+H+;132.0807:[C9H9N]+H+;144.0802:[C6H9N2O2+2H]+H+;148.0756:[C9H9NO]+H+;170.1048:[C8H13N2O2]+H+;188.1434:[C12H16N2]+;189.1461:[C12H16N2]+H+;216.1382:[C13H17N2O-H]+;217.1425:[C13H18N2O-H]+;233.1649:[C14H20N2O]+H+;234.1683:[C14H20N2O+H]+H+ UHFFFAOYSA ALIBGDLGPQIBDM 335.1128149733927 69.0696_24.0;86.0965_371.1;87.0996_20.6;91.0539_157.0;93.0692_23.7;104.0565_14.6;105.0695_48.5;106.0712_11.7;114.0915_77.1;118.066_18.0;120.0807_999.0;121.0837_74.2;130.0644_12.8;132.0807_25.4;144.0802_17.1;148.0756_20.6;170.1048_42.8;188.1434_399.6;189.1461_40.0;216.1382_105.6;217.1425_17.7;233.1649_177.0;234.1683_42.8 23 33 576 576_CNP0375760 0.6094828672751704 0.910262209684493 InChI=1S/C15H20N2O2/c1-11(18)5-6-16-8-12-7-13(10-16)14-3-2-4-15(19)17(14)9-12/h2-4,12-13H,5-10H2,1H3 753.0;1306.0;1596.0;1406.0;1306.0;696.0;1549.0;1449.0;1349.0;1322.0;1539.0;1439.0;1496.0;696.0;1406.0;1091.0;1001.0;448.0;348.0;653.0 2 69.0696:[C]([C][C][C])[C];86.0965:[C]([C][C][C])[N][C];91.0539:[c]([c][c])[c][C]([C])[C];93.0692:[c]([c][c])[c][C]([C])[C];114.0915:[C]([C]C([C])=O)N([C])[C];117.0568:[c]([c][c])c1[C][C][C][C]n1;118.066:[c]([c][c])c1[C][C][C][C]n1;120.0807:[c]([c][c])c1[C][C][C][C]n1;121.0837:[C]12[C][C]([C][N][C]1)[c]n[C]2;130.0644:[c]1[c][c][c]n2[C][C][C][C]c12;132.0807:[c]1[c][c][c]n2[C][C][C][C]c12;144.0802:[c]1[c][c][c]n2[C][C][C][C]([C])c12;148.0756:[c]1[c][c]c(n2[C][C][C][C]c12)=O;170.1048:[C]([C]C([C])=O)[N][C][C][C]nc=O;188.1434:[c]1[c][c][c]n2[C][C]3[C][C]([C]N([C])[C]3)c12;189.1461:[c]([c][c])c1[C]2[C][C]([C]N([C][C])[C]2)[C]n1;216.1382:[c]1[c][c]c(n2[C][C]3[C][C]([C]N([C][C])[C]3)c12)=O;217.1425:[c]1[c][c]c(n2[C][C]3[C][C]([C]N([C][C])[C]3)c12)=O;233.1649:[c]([c][c])c1[C]2[C][C]([C]N([C][C]C([C])=O)[C]2)[C]n1;234.1683:[c]([c][c])c1[C]2[C][C]([C]N([C][C]C([C])=O)[C]2)[C]n1 260.15247788 CNP0280587 C15H20N2O2 69.0696:[C5H8]+H+;86.0965:[C5H9N+2H]+H+;91.0539:[C7H8-H]+;93.0692:[C7H8]+H+;114.0915:[C6H11NO]+H+;117.0568:[C8H9N-2H]+;118.066:[C8H9N-H]+;120.0807:[C8H9N]+H+;121.0837:[C7H10N2-H]+;130.0644:[C9H9N-H]+;132.0807:[C9H9N]+H+;144.0802:[C10H11N-H]+;148.0756:[C9H9NO]+H+;170.1048:[C8H12N2O2+H]+H+;188.1434:[C12H15N2]+H+;189.1461:[C12H17N2]+;216.1382:[C13H17N2O-H]+;217.1425:[C13H17N2O]+;233.1649:[C14H20N2O]+H+;234.1683:[C14H20N2O+H]+H+ UHFFFAOYSA XXSOVMSTJJYBOO 305.0405314512711 69.0696_24.0;86.0965_371.1;91.0539_157.0;93.0692_23.7;114.0915_77.1;117.0568_14.0;118.066_18.0;120.0807_999.0;121.0837_74.2;130.0644_12.8;132.0807_25.4;144.0802_17.1;148.0756_20.6;170.1048_42.8;188.1434_399.6;189.1461_40.0;216.1382_105.6;217.1425_17.7;233.1649_177.0;234.1683_42.8 20 33 576 576_CNP0280587 0.5899851048508257 0.8992226068923842 InChI=1S/C15H20N2O2/c1-11(2)16-8-7-13-10-19-15(18)17(13)14-6-4-3-5-12(14)9-16/h3-6,11,13H,7-10H2,1-2H3 765.0;1570.0;653.0;753.0;610.0;915.0;1015.0;1058.0;958.0;1058.0;1158.0;1115.0;958.0;1158.0;1318.0;610.0;1001.0;1101.0;1056.0;1013.0;665.0 2 85.0395:[C]([C])[C]O[C]=O;86.0965:[C]([C])[N][C]([C])[C];87.0996:[C]([C])[N][C]([C])[C];91.0539:[c]1[c][c]c([C])[c][c]1;104.0565:[c]1[c][c]c([C][N])[c][c]1;106.0712:[c]1[c][c]c([C][N])[c][c]1;117.0568:[c]1[c][c]c([C][N][C])[c][c]1;118.066:[c]1[c][c]c([C][N][C])[c][c]1;120.0807:[c]1[c][c]c([C][N][C])[c][c]1;121.0837:[c]1[c][c]c([C][N][C])[c][c]1;130.0644:[C]([C][C]1[C]OC([N]1)=O)[N];132.0807:[c]1[c][c]c([C][N][C][C])[c][c]1;144.0802:[C]([C][C]1[C]OC([N]1)=O)[N][C];148.0756:[c]1[c][c]c([C])c([c]1)[N][C][C][O];170.1048:[C]([C][C]1[C]OC([N]1)=O)[N][C]([C])[C];188.1434:[c]1[c][c]c2[C]N([C][C][C][N]c2[c]1)[C][C];189.1461:[c]1[c][c]c2[C]N([C][C][C][N]c2[c]1)[C][C];216.1382:[c]1[c][c]c2[C]N([C][C][C]N(c2[c]1)[C]=O)[C][C];217.1425:[c]1[c][c]c2[C]N([C][C][C]([C][O])[N]c2[c]1)[C][C];233.1649:[c]1[c][c]c2[C]N([C][C][C]([C][O])[N]c2[c]1)[C]([C])[C];234.1683:[c]1[c][c]c2[C]N([C][C][C]([C][O])[N]c2[c]1)[C]([C])[C] 260.15247788 CNP0419601 C15H20N2O2 85.0395:[C4H5O2]+;86.0965:[C5H11N]+H+;87.0996:[C5H11N+H]+H+;91.0539:[C7H6]+H+;104.0565:[C7H6N]+;106.0712:[C7H6N+H]+H+;117.0568:[C8H8N-H]+;118.066:[C8H8N]+;120.0807:[C8H8N+H]+H+;121.0837:[C8H8N+2H]+H+;130.0644:[C5H7N2O2+2H]+H+;132.0807:[C9H10N]+;144.0802:[C6H9N2O2+2H]+H+;148.0756:[C9H9NO]+H+;170.1048:[C8H14N2O2]+;188.1434:[C12H15N2]+H+;189.1461:[C12H15N2+H]+H+;216.1382:[C13H15N2O]+H+;217.1425:[C13H17N2O]+;233.1649:[C14H20N2O]+H+;234.1683:[C14H20N2O+H]+H+ UHFFFAOYSA UAMSHBMLEGPHGI 301.3410190834194 85.0395_94.2;86.0965_371.1;87.0996_20.6;91.0539_157.0;104.0565_14.6;106.0712_11.7;117.0568_14.0;118.066_18.0;120.0807_999.0;121.0837_74.2;130.0644_12.8;132.0807_25.4;144.0802_17.1;148.0756_20.6;170.1048_42.8;188.1434_399.6;189.1461_40.0;216.1382_105.6;217.1425_17.7;233.1649_177.0;234.1683_42.8 21 33 576 576_CNP0419601 0.5801595105361987 0.8689267638833754 InChI=1S/C15H20N2O2/c1-16-8-12(14-4-2-3-5-15(14)16)9-17-6-7-19-11-13(18)10-17/h2-5,8,13,18H,6-7,9-11H2,1H3 2144.0;1170.0;958.0;1325.0;1158.0;1225.0;853.0;753.0;808.0;753.0;853.0;1324.0;1729.0;348.0;448.0;305.0;1530.0;765.0;2032.0;653.0;653.0;2044.0 2 91.0539:[C]([C][N])([C][O])[O];103.0541:[C]([C][N])([C]O[C])[O];104.0565:[c]1[c][c][c]c([c]1)n[C];105.0695:[C]([C][N])([C]O[C])[O];106.0712:[c]1[c][c][c]c([c]1)n[C];113.0345:[c]1[c][c]c2[c][c]nc2[c]1;114.0414:[c]1[c][c]c2[c][c]nc2[c]1;114.0915:[C]1[C]N([C])[C][C][C]O1;117.0568:[c]1[c][c]c2[c][c]nc2[c]1;118.066:[c]1[c][c]c2[c][c]nc2[c]1;120.0807:[c]1[c][c][c]c([c]1)n([C])[c];121.0837:[c]([c])c1[c]c([c]n1[C])[C];130.0644:[c]1[c][c]c2[c][c]n([C])c2[c]1;132.0807:[c]1[c][c]c2[c][c]n([C])c2[c]1;144.0802:[c]1[c][c]c2c([c]n([C])c2[c]1)[C];170.1048:[C]1[C]N([C][c][c][n])[C][C]([C]O1)[O];188.1434:[c]1[c][c]c2c([c]n([C])c2[c]1)[C][N][C][C];189.1461:[c]([c])c1c([c])c([c]n1[C])[C]N([C][C])[C];216.1382:[c]1[c][c]c2c([c]n([C])c2[c]1)[C][N][C][C]O[C];217.1425:[c]1[c][c]c2c([c]n([C])c2[c]1)[C][N][C][C]O[C];233.1649:[c]([c])c1c([c])c([c]n1[C])[C]N([C][C])[C][C]([C])[O];234.1683:[c]([c])c1c([c])c([c]n1[C])[C]N([C][C])[C][C]([C])[O] 260.15247788 CNP0052522 C15H20N2O2 91.0539:[C3H6NO2+2H]+H+;103.0541:[C4H8NO2]+H+;104.0565:[C7H7N-H]+;105.0695:[C4H8NO2+2H]+H+;106.0712:[C7H7N]+H+;113.0345:[C8H5N-2H]+;114.0414:[C8H5N-H]+;114.0915:[C6H10NO+H]+H+;117.0568:[C8H5N+H]+H+;118.066:[C8H5N+2H]+H+;120.0807:[C8H8N+H]+H+;121.0837:[C8H8N+2H]+H+;130.0644:[C9H8N]+;132.0807:[C9H8N+H]+H+;144.0802:[C10H10N]+;170.1048:[C8H13N2O2]+H+;188.1434:[C12H14N2+H]+H+;189.1461:[C12H15N2+H]+H+;216.1382:[C13H16N2O]+;217.1425:[C13H16N2O]+H+;233.1649:[C14H19N2O+H]+H+;234.1683:[C14H19N2O+2H]+H+ UHFFFAOYSA JCWNGCFZWYPWJC 291.18849385067847 91.0539_157.0;103.0541_194.1;104.0565_14.6;105.0695_48.5;106.0712_11.7;113.0345_82.8;114.0414_31.4;114.0915_77.1;117.0568_14.0;118.066_18.0;120.0807_999.0;121.0837_74.2;130.0644_12.8;132.0807_25.4;144.0802_17.1;170.1048_42.8;188.1434_399.6;189.1461_40.0;216.1382_105.6;217.1425_17.7;233.1649_177.0;234.1683_42.8 22 33 576 576_CNP0052522 0.5606630504182096 0.8531086996243334 InChI=1S/C15H20N2O2/c18-12-4-5-16-8-10-6-11(14(16)7-12)9-17-13(10)2-1-3-15(17)19/h1-3,10-12,14,18H,4-9H2 753.0;1306.0;1406.0;1306.0;1406.0;696.0;1549.0;1449.0;1349.0;1449.0;1539.0;1439.0;1496.0;696.0;1406.0;1013.0;1013.0;696.0;696.0;653.0 2 69.0696:[C]([C])([C])[C][C];91.0539:[c]([c][c])[c][C]([C])[C];93.0692:[c]([c][c])[c][C]([C])[C];97.0649:[C]([C])[C][C][C]([C])[O];114.0915:[C]1[C][C]([C][C]N1[C])[O];117.0568:[c]([c][c])c1[C][C][C][C]n1;118.066:[c]([c][c])c1[C][C][C][C]n1;120.0807:[c]([c][c])c1[C][C][C][C]n1;121.0837:[c]([c][c])c1[C][C][C][C]n1;130.0644:[c]1[c][c][c]n2[C][C][C][C]c12;132.0807:[c]1[c][c][c]n2[C][C][C][C]c12;144.0802:[c]1[c][c][c]n2[C][C][C][C]([C])c12;148.0756:[c]1[c][c]c(n2[C][C][C][C]c12)=O;170.1048:[C]1[C][C]([C][C]([C][C]nc=O)[N]1)[O];188.1434:[C]1[C][C][C][C]2[C]3[C][C]([C]N12)c([c])n[C]3;189.1461:[C]1[C][C][C][C]2[C]3[C][C]([C]N12)c([c])n[C]3;216.1382:[c]1[c][c]c(n2[C][C]3[C][C]([C]N([C])[C]3[C])c12)=O;217.1425:[c]1[c][c]c(n2[C][C]3[C][C]([C]N([C])[C]3[C])c12)=O;233.1649:[c]([c][c])c1[C]2[C][C]([C]n1)[C]3[C][C]([C][C]N3[C]2)[O];234.1683:[c]([c][c])c1[C]2[C][C]([C]n1)[C]3[C][C]([C][C]N3[C]2)[O] 260.15247788 CNP0211933 C15H20N2O2 69.0696:[C5H8]+H+;91.0539:[C7H8-H]+;93.0692:[C7H8]+H+;97.0649:[C6H10O-H]+;114.0915:[C6H11NO]+H+;117.0568:[C8H9N-2H]+;118.066:[C8H9N-H]+;120.0807:[C8H9N]+H+;121.0837:[C8H9N+H]+H+;130.0644:[C9H9N-H]+;132.0807:[C9H9N]+H+;144.0802:[C10H11N-H]+;148.0756:[C9H9NO]+H+;170.1048:[C8H12N2O2+H]+H+;188.1434:[C12H16N2]+;189.1461:[C12H16N2]+H+;216.1382:[C13H16N2O]+;217.1425:[C13H16N2O]+H+;233.1649:[C14H20N2O]+H+;234.1683:[C14H20N2O+H]+H+ UHFFFAOYSA AOOCSKCGZYCEJX 285.8876578094009 69.0696_24.0;91.0539_157.0;93.0692_23.7;97.0649_13.4;114.0915_77.1;117.0568_14.0;118.066_18.0;120.0807_999.0;121.0837_74.2;130.0644_12.8;132.0807_25.4;144.0802_17.1;148.0756_20.6;170.1048_42.8;188.1434_399.6;189.1461_40.0;216.1382_105.6;217.1425_17.7;233.1649_177.0;234.1683_42.8 20 33 576 576_CNP0211933 0.5689102607768953 0.8149810758039084 InChI=1S/C15H20N2O2/c1-2-4-14(18)16-8-11-7-12(10-16)13-5-3-6-15(19)17(13)9-11/h3,5-6,11-12H,2,4,7-10H2,1H3 753.0;1306.0;1596.0;1406.0;1306.0;696.0;1549.0;1449.0;1349.0;1322.0;1539.0;1439.0;1496.0;696.0;1406.0;1596.0;1496.0;1091.0;1001.0;653.0 2 69.0696:[C]([C][C][C])[C];86.0965:[C]([C])[C][C][N][C];91.0539:[c]([c][c])[c][C]([C])[C];93.0692:[c]([c][c])[c][C]([C])[C];114.0915:[C]([C])[C]C(N([C])[C])=O;117.0568:[c]([c][c])c1[C][C][C][C]n1;118.066:[c]([c][c])c1[C][C][C][C]n1;120.0807:[c]([c][c])c1[C][C][C][C]n1;121.0837:[C]12[C][C]([C][N][C]1)[c]n[C]2;130.0644:[c]1[c][c][c]n2[C][C][C][C]c12;132.0807:[c]1[c][c][c]n2[C][C][C][C]c12;144.0802:[c]1[c][c][c]n2[C][C][C][C]([C])c12;148.0756:[c]1[c][c]c(n2[C][C][C][C]c12)=O;170.1048:[C]([C])[C]C([N][C][C][C]nc=O)=O;188.1434:[C]([C])[C][C]N1[C][C]2[C][C]([C]1)c([c])n[C]2;189.1461:[C]([C])[C][C]N1[C][C]2[C][C]([C]1)c([c])n[C]2;216.1382:[c]1[c][c]c(n2[C][C]3[C][C]([C]N([C]3)[C][C])c12)=O;217.1425:[C]([C])C(N1[C][C]2[C][C]([C]1)c([c][c][c])n[C]2)=O;233.1649:[C]([C])[C]C(N1[C][C]2[C][C]([C]1)c([c][c][c])n[C]2)=O;234.1683:[C]([C])[C]C(N1[C][C]2[C][C]([C]1)c([c][c][c])n[C]2)=O 260.15247788 CNP0361876 C15H20N2O2 69.0696:[C5H8]+H+;86.0965:[C5H9N+2H]+H+;91.0539:[C7H8-H]+;93.0692:[C7H8]+H+;114.0915:[C6H11NO]+H+;117.0568:[C8H9N-2H]+;118.066:[C8H9N-H]+;120.0807:[C8H9N]+H+;121.0837:[C7H10N2-H]+;130.0644:[C9H9N-H]+;132.0807:[C9H9N]+H+;144.0802:[C10H11N-H]+;148.0756:[C9H9NO]+H+;170.1048:[C8H12N2O2+H]+H+;188.1434:[C12H18N2-2H]+;189.1461:[C12H18N2-H]+;216.1382:[C13H15N2O]+H+;217.1425:[C13H17N2O]+;233.1649:[C14H20N2O]+H+;234.1683:[C14H20N2O+H]+H+ UHFFFAOYSA QABVKJWEQZBVIK 273.1106024626917 69.0696_24.0;86.0965_371.1;91.0539_157.0;93.0692_23.7;114.0915_77.1;117.0568_14.0;118.066_18.0;120.0807_999.0;121.0837_74.2;130.0644_12.8;132.0807_25.4;144.0802_17.1;148.0756_20.6;170.1048_42.8;188.1434_399.6;189.1461_40.0;216.1382_105.6;217.1425_17.7;233.1649_177.0;234.1683_42.8 20 33 576 576_CNP0361876 0.558891191658318 0.7941348428866041 InChI=1S/C15H20N2O2/c1-3-10(2)13-15(19)16-12(14(18)17-13)9-11-7-5-4-6-8-11/h4-8,10,12-13H,3,9H2,1-2H3,(H,16,19)(H,17,18) 753.0;1266.0;1061.0;348.0;448.0;2142.0;2342.0;753.0;653.0;653.0;753.0;696.0;796.0;610.0;1061.0;961.0;1061.0;970.0;1170.0;1201.0;610.0;348.0;908.0;753.0;653.0;1061.0 2 69.0696:[C]([C])[C]([C])[C];85.0395:[C]([C])(C(=[N])[O])[N];86.0965:[C]([C])[C]([C])[C][N];91.0539:[c]1[c][c][c]c([c]1)[C];93.0692:[c]1[c][c][c]c([c]1)[C];95.0493:[c]([c])[c][C][C][C][O];97.0649:[c]([c])[c][C][C][C][O];103.0541:[c]1[c][c][c]c([c]1)[C][C];104.0565:[c]1[c][c][c]c([c]1)[C][C];105.0695:[c]1[c][c][c]c([c]1)[C][C];106.0712:[c]1[c][c][c]c([c]1)[C][C];113.0345:C=1([C]N=C([C]N1)[O])[O];114.0414:C=1([C]N=C([C]N1)[O])[O];114.0915:[C]([C])[C]([C])[C]C(=[N])[O];117.0568:[c]1[c][c][c]c([c]1)[C][C][N];118.066:[c]1[c][c][c]c([c]1)[C][C][N];120.0807:[c]1[c][c][c]c([c]1)[C][C][N];130.0644:[c]1[c][c][c]c([c]1)[C][C][C]=[N];132.0807:[c]1[c][c][c]c([c]1)[C][C][C]=[N];144.0802:[C]([C])([C])[C](C(=[N])[O])N=[C][O];148.0756:[c]1[c][c][c]c([c]1)[C][C]C(=[N])[O];170.1048:[C]([C])[C]([C])[C]1C(=N[C]C(=N1)[O])[O];183.0632:[c]1[c][c][c]c([c]1)[C][C]2[C]=N[C]C(=N2)[O];216.1382:[C]([C])[C]([C])[C]C(=N[C][C]c1[c][c][c][c][c]1)[O];217.1425:[C]([C])[C]([C])[C]C(=N[C][C]c1[c][c][c][c][c]1)[O];233.1649:[C]([C])[C]([C])[C](C(=N[C][C]c1[c][c][c][c][c]1)[O])[N] 260.15247788 CNP0076502 C15H20N2O2 69.0696:[C5H10-H]+;85.0395:[C3H4N2O]+H+;86.0965:[C5H10N+H]+H+;91.0539:[C7H7]+;93.0692:[C7H7+H]+H+;95.0493:[C6H6O]+H+;97.0649:[C6H6O+2H]+H+;103.0541:[C8H8-H]+;104.0565:[C8H8]+;105.0695:[C8H8]+H+;106.0712:[C8H8+H]+H+;113.0345:[C4H4N2O2]+H+;114.0414:[C4H4N2O2+H]+H+;114.0915:[C6H11NO]+H+;117.0568:[C8H8N-H]+;118.066:[C8H8N]+;120.0807:[C8H8N+H]+H+;130.0644:[C9H7N]+H+;132.0807:[C9H7N+2H]+H+;144.0802:[C6H9N2O2+2H]+H+;148.0756:[C9H9NO]+H+;170.1048:[C8H13N2O2]+H+;183.0632:[C11H9N2O-2H]+;216.1382:[C14H19NO-H]+;217.1425:[C14H19NO]+;233.1649:[C14H19N2O+H]+H+ UHFFFAOYSA FLAZKCMOQNUBTK 266.1247626681828 69.0696_24.0;85.0395_94.2;86.0965_371.1;91.0539_157.0;93.0692_23.7;95.0493_16.8;97.0649_13.4;103.0541_194.1;104.0565_14.6;105.0695_48.5;106.0712_11.7;113.0345_82.8;114.0414_31.4;114.0915_77.1;117.0568_14.0;118.066_18.0;120.0807_999.0;130.0644_12.8;132.0807_25.4;144.0802_17.1;148.0756_20.6;170.1048_42.8;183.0632_13.1;216.1382_105.6;217.1425_17.7;233.1649_177.0 26 33 576 576_CNP0076502 1.0 0.7941348428866041 InChI=1S/C15H20N2O2/c1-10(2)8-12-14(18)17-13(15(19)16-12)9-11-6-4-3-5-7-11/h3-7,10,12-13H,8-9H2,1-2H3,(H,16,19)(H,17,18) 753.0;1266.0;1061.0;348.0;448.0;2142.0;2342.0;753.0;653.0;653.0;753.0;696.0;796.0;610.0;1061.0;961.0;1061.0;970.0;1170.0;1201.0;610.0;348.0;908.0;753.0;653.0;1061.0 2 69.0696:[C]([C])([C])[C][C];85.0395:[C]([C])(C(=[N])[O])[N];86.0965:[C]([C])([C])[C][C][N];91.0539:[c]1[c][c][c]c([c]1)[C];93.0692:[c]1[c][c][c]c([c]1)[C];95.0493:[c]([c])[c][C][C][C][O];97.0649:[c]([c])[c][C][C][C][O];103.0541:[c]1[c][c][c]c([c]1)[C][C];104.0565:[c]1[c][c][c]c([c]1)[C][C];105.0695:[c]1[c][c][c]c([c]1)[C][C];106.0712:[c]1[c][c][c]c([c]1)[C][C];113.0345:C=1([C]N=C([C]N1)[O])[O];114.0414:C=1([C]N=C([C]N1)[O])[O];114.0915:[C]([C])([C])[C][C]C(=[N])[O];117.0568:[c]1[c][c][c]c([c]1)[C][C][N];118.066:[c]1[c][c][c]c([c]1)[C][C][N];120.0807:[c]1[c][c][c]c([c]1)[C][C][N];130.0644:[c]1[c][c][c]c([c]1)[C][C][C]=[N];132.0807:[c]1[c][c][c]c([c]1)[C][C][C]=[N];144.0802:[C]([C])[C][C](C(=[N])[O])N=[C][O];148.0756:[c]1[c][c][c]c([c]1)[C][C]C(=[N])[O];170.1048:[C]([C])([C])[C][C]1C(=N[C]C(=N1)[O])[O];183.0632:[c]1[c][c][c]c([c]1)[C][C]2C(=N[C][C]=N2)[O];216.1382:[c]1[c][c][c]c([c]1)[C][C]C(=N[C][C][C]([C])[C])[O];217.1425:[c]1[c][c][c]c([c]1)[C][C]C(=N[C][C][C]([C])[C])[O];233.1649:[c]1[c][c][c]c([c]1)[C][C](C(=N[C][C][C]([C])[C])[O])[N] 260.15247788 CNP0154526 C15H20N2O2 69.0696:[C5H10-H]+;85.0395:[C3H4N2O]+H+;86.0965:[C5H10N+H]+H+;91.0539:[C7H7]+;93.0692:[C7H7+H]+H+;95.0493:[C6H6O]+H+;97.0649:[C6H6O+2H]+H+;103.0541:[C8H8-H]+;104.0565:[C8H8]+;105.0695:[C8H8]+H+;106.0712:[C8H8+H]+H+;113.0345:[C4H4N2O2]+H+;114.0414:[C4H4N2O2+H]+H+;114.0915:[C6H11NO]+H+;117.0568:[C8H8N-H]+;118.066:[C8H8N]+;120.0807:[C8H8N+H]+H+;130.0644:[C9H7N]+H+;132.0807:[C9H7N+2H]+H+;144.0802:[C6H9N2O2+2H]+H+;148.0756:[C9H9NO]+H+;170.1048:[C8H13N2O2]+H+;183.0632:[C11H9N2O-2H]+;216.1382:[C14H19NO-H]+;217.1425:[C14H19NO]+;233.1649:[C14H19N2O+H]+H+ UHFFFAOYSA QPDMOMIYLJMOQJ 266.1247626681828 69.0696_24.0;85.0395_94.2;86.0965_371.1;91.0539_157.0;93.0692_23.7;95.0493_16.8;97.0649_13.4;103.0541_194.1;104.0565_14.6;105.0695_48.5;106.0712_11.7;113.0345_82.8;114.0414_31.4;114.0915_77.1;117.0568_14.0;118.066_18.0;120.0807_999.0;130.0644_12.8;132.0807_25.4;144.0802_17.1;148.0756_20.6;170.1048_42.8;183.0632_13.1;216.1382_105.6;217.1425_17.7;233.1649_177.0 26 33 576 576_CNP0154526 1.0 0.7920065478912551 InChI=1S/C15H20N2O2/c1-11(2)13-14(18)17(15(19)16-13)10-6-9-12-7-4-3-5-8-12/h3-5,7-8,11,13H,6,9-10H2,1-2H3,(H,16,19) 753.0;1353.0;958.0;348.0;448.0;448.0;348.0;348.0;696.0;796.0;1058.0;405.0;1834.0;1834.0;1201.0;710.0;1278.0;1877.0;348.0;710.0;610.0;653.0 2 69.0696:[C]([C])([C])[C][C];85.0395:[C]([C])[N]C(=[N])[O];91.0539:[c]1[c][c][c]c([c]1)[C];93.0692:[c]1[c][c][c]c([c]1)[C];104.0565:[c]1[c][c][c]c([c]1)[C][C];105.0695:[c]1[c][c][c]c([c]1)[C][C];106.0712:[c]1[c][c][c]c([c]1)[C][C];113.0345:C1([C]N=C(N1[C])[O])=O;114.0414:C1([C]N=C(N1[C])[O])=O;114.0915:[C]([C])([C])[C]C([N][C])=O;118.066:[c]1[c][c][c]c([c]1)[C][C][C];120.0807:[c]([c])c([c][c])[C][C][C][N];121.0837:[c]([c])c([c][c])[C][C][C][N];130.0644:[C][C][C]N([C]=O)C(=[N])[O];132.0807:[c]1[c][c][c]c([c]1)[C][C][C][N];144.0802:[c]1[c][c][c]c([c]1)[C][C][C][N][C];148.0756:[c]([c])c([c][c])[C][C][C][N][C]=O;170.1048:[C]([C])N1C([C]([C]([C])[C])N=C1[O])=O;216.1382:[c]1[c][c][c]c([c]1)[C][C][C][N]C([C][C]([C])[C])=O;217.1425:[c]1[c][c][c]c([c]1)[C][C][C][N]C([C][C]([C])[C])=O;233.1649:[c]1[c][c][c]c([c]1)[C][C][C][N]C(=N[C][C]([C])[C])[O];234.1683:[c]1[c][c][c]c([c]1)[C][C][C][N]C(=N[C][C]([C])[C])[O] 260.15247788 CNP0387275 C15H20N2O2 69.0696:[C5H8]+H+;85.0395:[C3H5N2O]+;91.0539:[C7H7]+;93.0692:[C7H7+H]+H+;104.0565:[C8H9-H]+;105.0695:[C8H9]+;106.0712:[C8H9]+H+;113.0345:[C4H4N2O2]+H+;114.0414:[C4H4N2O2+H]+H+;114.0915:[C6H10NO+H]+H+;118.066:[C9H11-H]+;120.0807:[C8H10N]+;121.0837:[C8H10N]+H+;130.0644:[C5H7N2O2+2H]+H+;132.0807:[C9H11N-H]+;144.0802:[C10H10N]+;148.0756:[C9H10NO]+;170.1048:[C8H13N2O2]+H+;216.1382:[C14H19NO-H]+;217.1425:[C14H19NO]+;233.1649:[C14H20N2O]+H+;234.1683:[C14H20N2O+H]+H+ UHFFFAOYSA PWZRLOPDPFATNF 265.41154374119765 69.0696_24.0;85.0395_94.2;91.0539_157.0;93.0692_23.7;104.0565_14.6;105.0695_48.5;106.0712_11.7;113.0345_82.8;114.0414_31.4;114.0915_77.1;118.066_18.0;120.0807_999.0;121.0837_74.2;130.0644_12.8;132.0807_25.4;144.0802_17.1;148.0756_20.6;170.1048_42.8;216.1382_105.6;217.1425_17.7;233.1649_177.0;234.1683_42.8 22 33 576 576_CNP0387275 0.5674557620640519 0.7887404139014088 InChI=1S/C15H20N2O2/c1-11-5-7-12(8-6-11)13(18)17-15(14(16)19)9-3-2-4-10-15/h5-8H,2-4,9-10H2,1H3,(H2,16,19)(H,17,18) 796.0;2167.0;1001.0;348.0;448.0;1629.0;1048.0;1048.0;1148.0;865.0;1044.0;1044.0;1101.0;1148.0;1048.0;1148.0;865.0;1244.0;1244.0;1144.0;348.0;348.0;348.0;1639.0 2 69.0696:[C]([C][C][C])[C];85.0395:[C]([C])(C(=[N])[O])[N];91.0539:[c]1[c]c([C])[c][c][c]1;93.0692:[c]1[c]c([C])[c][c][c]1;95.0493:[c]([c][c][C])[c][C]=O;103.0541:[c]1[c]c([C])[c][c]c1[C];104.0565:[c]1[c]c([C])[c][c]c1[C];105.0695:[c]1[c]c([C])[c][c]c1[C];106.0712:[C]1[C][C][C][C]([C]1)[C]=[N];113.0345:[C]([C])(C(=[N])[O])[N][C]=O;114.0414:[C]([C])(C(=[N])[O])[N][C]=O;114.0915:[C]([C])[C]([C][C])C(=[N])[O];117.0568:[c]1[c]c([C])[c][c]c1[C][N];118.066:[c]1[c]c([C])[c][c]c1[C][N];120.0807:[c]1[c]c([C])[c][c]c1[C][N];121.0837:[C]1[C][C][C]C([C]1)([C]=[N])[N];130.0644:[C]([C])[C](C(=[N])[O])[N][C]=O;144.0802:[C]([C])C([C])(C(=[N])[O])[N][C]=O;148.0756:[c]1[c]c([C])[c][c]c1C([N][C])=O;170.1048:[C]1[C][C][C]C([C]1)(C(=[N])[O])[N][C]=O;216.1382:[C]1[C][C][C][C]([C]1)[N]C(c2[c][c]c([C])[c][c]2)=O;217.1425:[C]1[C][C][C][C]([C]1)[N]C(c2[c][c]c([C])[c][c]2)=O;233.1649:[c]1[c]c([C])[c][c]c1[C][N]C([C][C])([C][C])C(=[N])[O];234.1683:[C]1[C][C][C]C([C]1)(C(=[N])[O])[N][C]c([c])[c][c][c][C] 260.15247788 CNP0124698 C15H20N2O2 69.0696:[C5H10-H]+;85.0395:[C3H5N2O]+;91.0539:[C7H7]+;93.0692:[C7H7+H]+H+;95.0493:[C6H5O+H]+H+;103.0541:[C8H7]+;104.0565:[C8H7]+H+;105.0695:[C8H7+H]+H+;106.0712:[C7H10N-2H]+;113.0345:[C4H5N2O2]+;114.0414:[C4H5N2O2]+H+;114.0915:[C6H10NO+H]+H+;117.0568:[C8H8N-H]+;118.066:[C8H8N]+;120.0807:[C8H8N+H]+H+;121.0837:[C7H11N2-2H]+;130.0644:[C5H7N2O2+2H]+H+;144.0802:[C6H9N2O2+2H]+H+;148.0756:[C9H8NO+H]+H+;170.1048:[C8H13N2O2]+H+;216.1382:[C14H18NO]+;217.1425:[C14H18NO]+H+;233.1649:[C14H18N2O+2H]+H+;234.1683:[C14H19N2O+2H]+H+ UHFFFAOYSA HKWSHKGJMBNYRJ 264.31702038578 69.0696_24.0;85.0395_94.2;91.0539_157.0;93.0692_23.7;95.0493_16.8;103.0541_194.1;104.0565_14.6;105.0695_48.5;106.0712_11.7;113.0345_82.8;114.0414_31.4;114.0915_77.1;117.0568_14.0;118.066_18.0;120.0807_999.0;121.0837_74.2;130.0644_12.8;144.0802_17.1;148.0756_20.6;170.1048_42.8;216.1382_105.6;217.1425_17.7;233.1649_177.0;234.1683_42.8 24 33 576 576_CNP0124698 0.5459425860772416 0.7850847318744382 InChI=1S/C15H20N2O2/c18-12-1-3-16-8-10-5-11(14(16)6-12)9-17-4-2-13(19)7-15(10)17/h1,3,6,10-11,13,15,19H,2,4-5,7-9H2 796.0;1306.0;1306.0;1406.0;1977.0;696.0;1813.0;1613.0;1549.0;1539.0;1439.0;1496.0;696.0;1013.0;1013.0;696.0;696.0;696.0 2 69.0696:[C]([C])([C])[C][C];95.0493:[C]([C])([C])[c][c]c=O;97.0649:[C]([C])[C][C][C]([C])[O];106.0712:[C]1[C][C]([C])[c]n([c])[C]1;114.0915:[C]1[C][C]([C][C]N1[C])[O];118.066:[C]1[C][C]([C])c([c])n([c])[C]1;120.0807:[C]1[C][C]([C])c([c])n([c])[C]1;121.0837:[C]1([C][C][C]N([C])[C]1[C])[C];130.0644:[c]1[c][c][c]c2[C][C][C][C]n12;132.0807:[c]1[c][c][c]c2[C][C][C][C]n12;144.0802:[c]1[c][c][c]c2[C]([C][C][C]n12)[C];148.0756:[c]1[c]c([c]c2[C][C][C][C]n12)=O;188.1434:[C]1[C][C][C][C]2[C]3[C][C]([C]N12)c([c])n[C]3;189.1461:[C]1[C][C][C][C]2[C]3[C][C]([C]N12)c([c])n[C]3;216.1382:[c]1[c]c([c]c2[C]3[C][C]([C]n12)[C]([C])N([C])[C]3)=O;217.1425:[c]1[c]c([c]c2[C]3[C][C]([C]n12)[C]([C])N([C])[C]3)=O;233.1649:[c]([c])n1[C][C]2[C][C]([C]N3[C][C][C]([C][C]23)[O])c1[c];234.1683:[c]([c])n1[C][C]2[C][C]([C]N3[C][C][C]([C][C]23)[O])c1[c] 260.15247788 CNP0109604 C15H20N2O2 69.0696:[C5H8]+H+;95.0493:[C6H6O]+H+;97.0649:[C6H10O-H]+;106.0712:[C7H9N-H]+;114.0915:[C6H11NO]+H+;118.066:[C8H10N-2H]+;120.0807:[C8H10N]+;121.0837:[C8H13N-2H]+;130.0644:[C9H9N-H]+;132.0807:[C9H9N]+H+;144.0802:[C10H11N-H]+;148.0756:[C9H9NO]+H+;188.1434:[C12H16N2]+;189.1461:[C12H16N2]+H+;216.1382:[C13H16N2O]+;217.1425:[C13H16N2O]+H+;233.1649:[C14H20N2O]+H+;234.1683:[C14H20N2O+H]+H+ UHFFFAOYSA YQTCCIGKXNORHR 263.0919544910742 69.0696_24.0;95.0493_16.8;97.0649_13.4;106.0712_11.7;114.0915_77.1;118.066_18.0;120.0807_999.0;121.0837_74.2;130.0644_12.8;132.0807_25.4;144.0802_17.1;148.0756_20.6;188.1434_399.6;189.1461_40.0;216.1382_105.6;217.1425_17.7;233.1649_177.0;234.1683_42.8 18 33 576 576_CNP0109604 0.5432027917548137 0.7167806417599476 InChI=1S/C15H20N2O2/c18-14-5-3-4-13-11-8-12(10-17(13)14)15(19)6-1-2-7-16(15)9-11/h3-5,11-12,19H,1-2,6-10H2 753.0;1449.0;1406.0;1306.0;1406.0;696.0;1539.0;1439.0;1496.0;696.0;1406.0;1013.0;1013.0;1056.0;1056.0;653.0 2 86.0965:[C]([C][C])[C][N][C];91.0539:[c]([c][c])[c][C]([C])[C];93.0692:[c]([c][c])[c][C]([C])[C];97.0649:[C]([C])[C]([C]([C])[C])[O];114.0915:[C]1[C][C][C](N([C]1)[C])[O];130.0644:[c]1[c][c][c]n2[C][C][C][C]c12;132.0807:[c]1[c][c][c]n2[C][C][C][C]c12;144.0802:[c]1[c][c][c]n2[C][C][C][C]([C])c12;148.0756:[c]1[c][c]c(n2[C][C][C][C]c12)=O;170.1048:[C]1[C][C]C([C][C]nc=O)([N][C]1)[O];188.1434:[C]1[C][C][C]2[C]3[C][C]([C]N2[C]1)c([c])n[C]3;189.1461:[C]1[C][C][C]2[C]3[C][C]([C]N2[C]1)c([c])n[C]3;216.1382:[C]1[C][C][C]2[C]3[C][C]([C]N2[C]1)c([c])n([C]3)c=O;217.1425:[C]1[C][C][C]2[C]3[C][C]([C]N2[C]1)c([c])n([C]3)c=O;233.1649:[C]1[C][C]C2([C]3[C][C]([C]N2[C]1)c([c][c][c])n[C]3)[O];234.1683:[C]1[C][C]C2([C]3[C][C]([C]N2[C]1)c([c][c][c])n[C]3)[O] 260.15247788 CNP0263503 C15H20N2O2 86.0965:[C5H10N+H]+H+;91.0539:[C7H8-H]+;93.0692:[C7H8]+H+;97.0649:[C6H10O-H]+;114.0915:[C6H11NO]+H+;130.0644:[C9H9N-H]+;132.0807:[C9H9N]+H+;144.0802:[C10H11N-H]+;148.0756:[C9H9NO]+H+;170.1048:[C8H12N2O2+H]+H+;188.1434:[C12H16N2]+;189.1461:[C12H16N2]+H+;216.1382:[C13H16N2O]+;217.1425:[C13H16N2O]+H+;233.1649:[C14H20N2O]+H+;234.1683:[C14H20N2O+H]+H+ UHFFFAOYSA MXLZWCVWIHFEPQ 240.202378578611 86.0965_371.1;91.0539_157.0;93.0692_23.7;97.0649_13.4;114.0915_77.1;130.0644_12.8;132.0807_25.4;144.0802_17.1;148.0756_20.6;170.1048_42.8;188.1434_399.6;189.1461_40.0;216.1382_105.6;217.1425_17.7;233.1649_177.0;234.1683_42.8 16 33 576 576_CNP0263503 0.5232693149054202 0.7152499980244859 InChI=1S/C15H20N2O2/c1-10(2)7-8-16-14(15(18)19)12-9-17-13-6-4-3-5-11(12)13/h3-6,9-10,14,16-17H,7-8H2,1-2H3,(H,18,19) 2167.0;1630.0;305.0;305.0;1773.0;796.0;1224.0;1324.0;1530.0;1530.0;348.0;448.0;1773.0;653.0;853.0;653.0;1573.0;908.0;1572.0;1572.0;1584.0;1584.0;2067.0 2 85.0395:[c]([c])[C]C(=O)[O];86.0965:[C]([C][C]([C])[C])[N];87.0996:[C]([C][C]([C])[C])[N];91.0539:[c]1[c][c]c([c])[c][c]1;103.0541:[C]([C])[N][C]C(=O)[O];104.0565:[c]1[c][c][c]c([c]1)n[c];106.0712:[c]1[c][c][c]c([c]1)n[c];113.0345:[c]([c][n])[C](C(=O)[O])[N];114.0414:[c]([c][n])[C](C(=O)[O])[N];117.0568:[c]1[c][c]c2[c][c]nc2[c]1;118.066:[c]1[c][c]c2[c][c]nc2[c]1;121.0837:[C]([C][C]([C])[C])[N][C][c][c];130.0644:[c]1[c][c]c2c([c]nc2[c]1)[C];132.0807:[c]1[c][c]c2c([c]nc2[c]1)[C];144.0802:[c]1[c][c]c2c([c]nc2[c]1)[C][N];170.1048:[C]([C][C][C])[N][C]([c][c][n])C(=O)[O];183.0632:[c]1[c][c]c2c([c]nc2[c]1)[C]([C]=O)[N][C];188.1434:[c]([c])c1[c]c([c]n1)[C][N][C][C][C]([C])[C];189.1461:[c]([c])c1[c]c([c]n1)[C][N][C][C][C]([C])[C];216.1382:[c]([c])c1[c]c([c]n1)[C]([C]=O)[N][C][C][C]([C])[C];217.1425:[c]([c])c1[c]c([c]n1)[C]([C]=O)[N][C][C][C]([C])[C];233.1649:[c]([c])c1c([c])c([c]n1)[C]([C][O])[N][C][C][C]([C])[C];234.1683:[c]([c])c1c([c])c([c]n1)[C]([C][O])[N][C][C][C]([C])[C] 260.15247788 CNP0396677 C15H20N2O2 85.0395:[C4H3O2+H]+H+;86.0965:[C5H12N]+;87.0996:[C5H12N]+H+;91.0539:[C7H4+2H]+H+;103.0541:[C4H7NO2+H]+H+;104.0565:[C7H6N]+;106.0712:[C7H6N+H]+H+;113.0345:[C4H5N2O2]+;114.0414:[C4H5N2O2]+H+;117.0568:[C8H6N]+H+;118.066:[C8H6N+H]+H+;121.0837:[C8H13N-2H]+;130.0644:[C9H7N]+H+;132.0807:[C9H7N+2H]+H+;144.0802:[C9H8N2]+;170.1048:[C8H13N2O2]+H+;183.0632:[C11H9N2O-2H]+;188.1434:[C12H16N2]+;189.1461:[C12H16N2]+H+;216.1382:[C13H16N2O]+;217.1425:[C13H16N2O]+H+;233.1649:[C14H19N2O+H]+H+;234.1683:[C14H19N2O+2H]+H+ UHFFFAOYSA CSSNEFYHYSDKOT 239.68944024769905 85.0395_94.2;86.0965_371.1;87.0996_20.6;91.0539_157.0;103.0541_194.1;104.0565_14.6;106.0712_11.7;113.0345_82.8;114.0414_31.4;117.0568_14.0;118.066_18.0;121.0837_74.2;130.0644_12.8;132.0807_25.4;144.0802_17.1;170.1048_42.8;183.0632_13.1;188.1434_399.6;189.1461_40.0;216.1382_105.6;217.1425_17.7;233.1649_177.0;234.1683_42.8 23 33 576 576_CNP0396677 0.5269108323566293 0.6949176456713095 InChI=1S/C15H20N2O2/c1-17(19)12-6-5-9-14(17)15(18)16-11-10-13-7-3-2-4-8-13/h2-4,7-8,10-11,14H,5-6,9,12H2,1H3,(H,16,18) 958.0;2031.0;1260.0;1360.0;612.0;1729.0;1323.0;305.0;305.0;405.0;1937.0;1158.0;1058.0;348.0;613.0;613.0;808.0;1158.0;710.0;448.0;612.0;610.0;710.0;1460.0 2 69.0696:[C]([C][C][C])[C];86.0965:[C]([C][C])[C][N][C];87.0996:[C]([C][C])[C][N][C];91.0539:[c]1[c][c][c]c([c]1)[C];93.0692:[c]([c])c([c][c])[C]=[C];97.0649:[C]([C][C][C][C][O])[C];103.0541:[c]1[c][c][c]c([c]1)[C]=[C];104.0565:[c]1[c][c][c]c([c]1)[C]=[C];105.0695:[c]1[c][c][c]c([c]1)[C]=[C];106.0712:[c]([c])c([c][c])[C]=[C][N];113.0345:[C]([C])(C(=[N])[O])[N]([C])=O;114.0414:[C]([C])(C(=[N])[O])[N]([C])=O;114.0915:[C]1[C][C][C]N([C])([C]1)=O;117.0568:[c]1[c][c][c]c([c]1)[C]=[C][N];118.066:[c]1[c][c][c]c([c]1)[C]=[C][N];130.0644:[c]1[c][c][c]c([c]1)[C]=[C]N=[C];132.0807:[C]([C])[C](C(=[N])[O])[N]([C])=O;144.0802:[C]1[C][C][C](C(=[N])[O])[N]([C]1)=O;148.0756:[c]1[c][c][c]c([c]1)[C]=[C]N=[C][O];170.1048:[C]1[C][C][C](C(=N[C])[O])N([C])([C]1)=O;216.1382:[c]1[c][c][c]c([c]1)[C]=[C]N=C([C][C][C][C][C])[O];217.1425:[c]1[c][c][c]c([c]1)[C]=[C]N=C([C][C][C][C][C])[O];233.1649:[c]1[c][c][c]c([c]1)[C]=[C]N=C([C]([C][C][C])[N][C])[O];234.1683:[C]1[C][C][C](C(=N[C]=[C]c([c][c])[c][c])[O])N([C])[C]1 260.15247788 CNP0354747 C15H20N2O2 69.0696:[C5H9]+;86.0965:[C5H11N]+H+;87.0996:[C5H11N+H]+H+;91.0539:[C7H6]+H+;93.0692:[C7H6+2H]+H+;97.0649:[C6H10O-H]+;103.0541:[C8H7]+;104.0565:[C8H7]+H+;105.0695:[C8H7+H]+H+;106.0712:[C7H6N+H]+H+;113.0345:[C4H7N2O2-2H]+;114.0414:[C4H7N2O2-H]+;114.0915:[C6H12NO]+;117.0568:[C8H7N]+;118.066:[C8H7N]+H+;130.0644:[C9H6N+H]+H+;132.0807:[C5H9N2O2+2H]+H+;144.0802:[C6H10N2O2+H]+H+;148.0756:[C9H8NO+H]+H+;170.1048:[C8H14N2O2]+;216.1382:[C14H17NO]+H+;217.1425:[C14H17NO+H]+H+;233.1649:[C14H18N2O+2H]+H+;234.1683:[C14H19N2O+2H]+H+ UHFFFAOYSA VLTYZZCALDIHPH 232.87580841559523 69.0696_24.0;86.0965_371.1;87.0996_20.6;91.0539_157.0;93.0692_23.7;97.0649_13.4;103.0541_194.1;104.0565_14.6;105.0695_48.5;106.0712_11.7;113.0345_82.8;114.0414_31.4;114.0915_77.1;117.0568_14.0;118.066_18.0;130.0644_12.8;132.0807_25.4;144.0802_17.1;148.0756_20.6;170.1048_42.8;216.1382_105.6;217.1425_17.7;233.1649_177.0;234.1683_42.8 24 33 576 576_CNP0354747 0.523527230219692 0.627681816895785 InChI=1S/C15H20N2O2/c1-3-8-17-9-12-14(10-17)19-13-7-5-4-6-11(13)15(18)16(12)2/h4-7,12,14H,3,8-10H2,1-2H3 753.0;696.0;796.0;1608.0;1170.0;970.0;1113.0;1408.0;1408.0;1608.0;1213.0;1349.0;1013.0;1058.0;958.0;653.0 2 86.0965:[C]([C])[C]N([C])[C];87.0996:[C]([C])[C]N([C])[C];91.0539:[c]1[c][c]c([c][c]1)[C];95.0493:[C]1([C][N][C][C]1)[N][C];97.0649:[C]1([C][N][C][C]1)[N][C];114.0915:[C]([C])N1[C][C][C]([C]1)[O];117.0568:[c]1[c][c]c([c][c]1)[C][N][C];118.066:[c]1[c][c]c([c][c]1)[C][N][C];120.0807:[c]1[c][c]c([c][c]1)[C][N][C];144.0802:[C]1([C][N][C][C]1[O])N([C])[C]=O;148.0756:[c]1[c][c][c]c([c]1)O[C][C][N][C];170.1048:[C]([C])[C]N1[C][C]([C]([C]1)[O])[N][C]=O;216.1382:[C]([C])[C]N1[C][C]([C]([C]1)Oc2[c][c][c][c][c]2)[N];217.1425:[C]([C])[C]N1[C][C]([C]([C]1)Oc2[c][c][c][c][c]2)[N];233.1649:[C]([C])[C]N1[C][C]([C]([C]1)Oc2[c][c][c][c][c]2)[N][C];234.1683:[C]([C])[C]N1[C][C]([C]([C]1)Oc2[c][c][c][c][c]2)[N][C] 260.15247788 CNP0016246 C15H20N2O2 86.0965:[C5H11N]+H+;87.0996:[C5H11N+H]+H+;91.0539:[C7H4+2H]+H+;95.0493:[C5H9N2-2H]+;97.0649:[C5H9N2]+;114.0915:[C6H10NO+H]+H+;117.0568:[C8H7N]+;118.066:[C8H7N]+H+;120.0807:[C8H7N+2H]+H+;144.0802:[C6H9N2O2+2H]+H+;148.0756:[C9H9NO]+H+;170.1048:[C8H13N2O2]+H+;216.1382:[C13H17N2O-H]+;217.1425:[C13H17N2O]+;233.1649:[C14H20N2O]+H+;234.1683:[C14H20N2O+H]+H+ UHFFFAOYSA PPWBJRKLBIJTLZ 210.34422056756011 86.0965_371.1;87.0996_20.6;91.0539_157.0;95.0493_16.8;97.0649_13.4;114.0915_77.1;117.0568_14.0;118.066_18.0;120.0807_999.0;144.0802_17.1;148.0756_20.6;170.1048_42.8;216.1382_105.6;217.1425_17.7;233.1649_177.0;234.1683_42.8 16 33 576 576_CNP0016246 0.4881696903070325 0.627681816895785 InChI=1S/C15H20N2O2/c1-10(2)17-8-12-14(9-17)19-13-7-5-4-6-11(13)15(18)16(12)3/h4-7,10,12,14H,8-9H2,1-3H3 753.0;696.0;796.0;1608.0;1170.0;970.0;1113.0;1408.0;1408.0;1608.0;1213.0;1349.0;1013.0;1058.0;958.0;653.0 2 86.0965:[C]([C])([C])N([C])[C];87.0996:[C]([C])([C])N([C])[C];91.0539:[c]1[c][c]c([c][c]1)[C];95.0493:[C]1([C][N][C][C]1)[N][C];97.0649:[C]1([C][N][C][C]1)[N][C];114.0915:[C]([C])N1[C][C][C]([C]1)[O];117.0568:[c]1[c][c]c([c][c]1)[C][N][C];118.066:[c]1[c][c]c([c][c]1)[C][N][C];120.0807:[c]1[c][c]c([c][c]1)[C][N][C];144.0802:[C]1([C][N][C][C]1[O])N([C])[C]=O;148.0756:[c]1[c][c][c]c([c]1)O[C][C][N][C];170.1048:[C]([C])([C])N1[C][C]([C]([C]1)[O])[N][C]=O;216.1382:[c]1[c][c][c]c([c]1)O[C]2[C]N([C][C]2[N])[C]([C])[C];217.1425:[c]1[c][c][c]c([c]1)O[C]2[C]N([C][C]2[N])[C]([C])[C];233.1649:[c]1[c][c][c]c([c]1)O[C]2[C]N([C][C]2[N][C])[C]([C])[C];234.1683:[c]1[c][c][c]c([c]1)O[C]2[C]N([C][C]2[N][C])[C]([C])[C] 260.15247788 CNP0016820 C15H20N2O2 86.0965:[C5H11N]+H+;87.0996:[C5H11N+H]+H+;91.0539:[C7H4+2H]+H+;95.0493:[C5H9N2-2H]+;97.0649:[C5H9N2]+;114.0915:[C6H10NO+H]+H+;117.0568:[C8H7N]+;118.066:[C8H7N]+H+;120.0807:[C8H7N+2H]+H+;144.0802:[C6H9N2O2+2H]+H+;148.0756:[C9H9NO]+H+;170.1048:[C8H13N2O2]+H+;216.1382:[C13H17N2O-H]+;217.1425:[C13H17N2O]+;233.1649:[C14H20N2O]+H+;234.1683:[C14H20N2O+H]+H+ UHFFFAOYSA DSQMSHRWTOIZRV 210.34422056756011 86.0965_371.1;87.0996_20.6;91.0539_157.0;95.0493_16.8;97.0649_13.4;114.0915_77.1;117.0568_14.0;118.066_18.0;120.0807_999.0;144.0802_17.1;148.0756_20.6;170.1048_42.8;216.1382_105.6;217.1425_17.7;233.1649_177.0;234.1683_42.8 16 33 576 576_CNP0016820 0.4880352965276428 0.6255882972308855 InChI=1S/C15H20N2O2/c18-13-6-1-5-12-15(19)7-3-9-16-8-2-4-11(14(15)16)10-17(12)13/h1,5-6,11,14,19H,2-4,7-10H2 753.0;1306.0;1449.0;1349.0;1349.0;1306.0;1013.0;1013.0;1056.0;1056.0;1349.0;653.0 2 69.0696:[C]([C][C])[C][C];86.0965:[C][C][C][N][C][C];95.0493:[c]([c][c])[c][C]([C])[O];97.0649:[C]([C][C])[C]([c][c])[O];114.0915:[C]([C][C][N][C][C])[C][O];148.0756:[c]1[c][c]c(n([C][C]([C])[C])[c]1)=O;188.1434:[C]1[C][C]N2[C][C][C][C]3c([c])n[C][C]1[C]32;189.1461:[C]1[C][C]N2[C][C][C][C]3c([c])n[C][C]1[C]32;216.1382:[C]1[C][C]N2[C][C][C][C]3c([c])n([C][C]1[C]32)c=O;217.1425:[C]1[C][C]N2[C][C][C][C]3c([c])n([C][C]1[C]32)c=O;233.1649:[C]1[C][C]N2[C][C][C]C3(c([c][c][c])n[C][C]1[C]32)[O];234.1683:[C]1[C][C]N2[C][C][C]C3(c([c][c][c])n[C][C]1[C]32)[O] 260.15247788 CNP0301996 C15H20N2O2 69.0696:[C5H9]+;86.0965:[C5H10N+H]+H+;95.0493:[C6H6O]+H+;97.0649:[C6H8O]+H+;114.0915:[C6H11NO]+H+;148.0756:[C9H9NO]+H+;188.1434:[C12H16N2]+;189.1461:[C12H16N2]+H+;216.1382:[C13H16N2O]+;217.1425:[C13H16N2O]+H+;233.1649:[C14H20N2O]+H+;234.1683:[C14H20N2O+H]+H+ UHFFFAOYSA NQNMKNJFVDSBHZ 209.6426552994535 69.0696_24.0;86.0965_371.1;95.0493_16.8;97.0649_13.4;114.0915_77.1;148.0756_20.6;188.1434_399.6;189.1461_40.0;216.1382_105.6;217.1425_17.7;233.1649_177.0;234.1683_42.8 12 33 576 576_CNP0301996 0.496504912565742 0.6194107832808136 InChI=1S/C15H20N2O2/c1-10(2)17-9-11-8-13(17)15(18)16(3)12-6-4-5-7-14(12)19-11/h4-7,10-11,13H,8-9H2,1-3H3 753.0;1713.0;1877.0;1977.0;765.0;665.0;1156.0;1451.0;1451.0;1651.0;1608.0;1170.0;1570.0;970.0;1058.0;958.0;653.0 2 86.0965:[C]([C])([C])[N][C][C];95.0493:[c]([c])[c]O[C]([C])[C];97.0649:[c]([c])[c]O[C]([C])[C];104.0565:[c]1[c][c]c([c][c]1)[N][C];106.0712:[c]1[c][c]c([c][c]1)[N][C];114.0915:[C]([C])N1[C][C]([C][C]1)[O];117.0568:[c]1[c][c]c([c][c]1)N([C])[C];118.066:[c]1[c][c]c([c][c]1)N([C])[C];120.0807:[c]1[c][c]c([c][c]1)N([C])[C];121.0837:[C]([C])([C])N1[C][C][C][C]1[C];144.0802:[C]1([C][C](C([N][C])=O)[N][C]1)[O];148.0756:[c]([c])c(c([c][c])O[C][C])[N][C];170.1048:[C]([C])([C])N1[C][C]([C][C]1C([N])=O)[O];216.1382:[c]1[c][c]c(c([c]1)O[C]2[C][C]N([C]2)[C]([C])[C])[N];217.1425:[c]1[c][c]c(c([c]1)O[C]2[C][C]N([C]2)[C]([C])[C])[N];233.1649:[c]1[c][c]c(c([c]1)O[C]2[C][C]N([C]2)[C]([C])[C])[N][C];234.1683:[c]1[c][c]c(c([c]1)O[C]2[C][C]N([C]2)[C]([C])[C])[N][C] 260.15247788 CNP0018999 C15H20N2O2 86.0965:[C5H10N+H]+H+;95.0493:[C6H7O]+;97.0649:[C6H7O+H]+H+;104.0565:[C7H7N-H]+;106.0712:[C7H7N]+H+;114.0915:[C6H10NO+H]+H+;117.0568:[C8H7N]+;118.066:[C8H7N]+H+;120.0807:[C8H7N+2H]+H+;121.0837:[C8H13N-2H]+;144.0802:[C6H9N2O2+2H]+H+;148.0756:[C9H10NO]+;170.1048:[C8H13N2O2]+H+;216.1382:[C13H17N2O-H]+;217.1425:[C13H17N2O]+;233.1649:[C14H20N2O]+H+;234.1683:[C14H20N2O+H]+H+ UHFFFAOYSA XCOJUVASOZALFB 207.5724912101075 86.0965_371.1;95.0493_16.8;97.0649_13.4;104.0565_14.6;106.0712_11.7;114.0915_77.1;117.0568_14.0;118.066_18.0;120.0807_999.0;121.0837_74.2;144.0802_17.1;148.0756_20.6;170.1048_42.8;216.1382_105.6;217.1425_17.7;233.1649_177.0;234.1683_42.8 17 33 576 576_CNP0018999 0.486464797306598 0.606946706447964 InChI=1S/C15H20N2O2/c1-11(2)9-16-14(18)10-17-8-7-12-5-4-6-13(19-3)15(12)17/h4-8,11H,9-10H2,1-3H3,(H,16,18) 1530.0;2550.0;1837.0;2648.0;1786.0;1529.0;1672.0;765.0;665.0;305.0;865.0;1572.0;1772.0;1785.0;808.0;405.0;865.0;1684.0;1784.0;908.0;1224.0 2 85.0395:C([C]n[c])(=[N])[O];91.0539:[c]([c][c])c([c][c])[c];95.0493:[c][c][c]c([c])O[C];97.0649:[c]([c][c][c]O[C])[c];103.0541:[c]1[c][c][c][c]c1[c][c];104.0565:[c]([c][c])c1[c][c]n[c]1;106.0712:[c]([c])c1[c][c]n([C])[c]1;113.0345:[c]1[c][c][c]c2c1[c][c]n2;114.0414:[c]1[c][c][c]c2c1[c][c]n2;114.0915:[C]([C])([C])[C]N=C([C])[O];117.0568:[c]1[c][c][c]c2c1[c][c]n2;118.066:[c]([c][c])c1[c][c]n([C])[c]1;120.0807:[c]([c][c])c1[c][c]n([C])[c]1;121.0837:[C]([C])([C])[C]N=[C][C]n[c];130.0644:[c]1[c][c][c]c2c1[c][c]n2[C];148.0756:[c]1[c][c]c(c2c1[c][c]n2)O[C];183.0632:[c]1[c][c]c(c2c1[c][c]n2[C][C]=[N])O[C];188.1434:[c]([c])c1[c][c]n([C][C]=N[C][C]([C])[C])[c]1;189.1461:[c]([c])c1[c][c]n([C][C]=N[C][C]([C])[C])[c]1;216.1382:[c]1[c][c][c]c2c1[c][c]n2[C]C(=N[C][C][C])[O];217.1425:[c]([c][c])c1[c][c]n([C]C(=N[C][C]([C])[C])[O])[c]1 260.15247788 CNP0304894 C15H20N2O2 85.0395:[C3H4N2O]+H+;91.0539:[C7H5+H]+H+;95.0493:[C6H6O]+H+;97.0649:[C6H6O+2H]+H+;103.0541:[C8H4+2H]+H+;104.0565:[C7H5N]+H+;106.0712:[C7H6N+H]+H+;113.0345:[C8H4N-H]+;114.0414:[C8H4N]+;114.0915:[C6H12NO]+;117.0568:[C8H4N+2H]+H+;118.066:[C8H7N]+H+;120.0807:[C8H7N+2H]+H+;121.0837:[C7H11N2-2H]+;130.0644:[C9H6N+H]+H+;148.0756:[C9H8NO+H]+H+;183.0632:[C11H9N2O-2H]+;188.1434:[C12H14N2+H]+H+;189.1461:[C12H14N2+2H]+H+;216.1382:[C13H13N2O+2H]+H+;217.1425:[C13H17N2O]+ UHFFFAOYSA RFMCCVHDIWTQDR 203.39561933660664 85.0395_94.2;91.0539_157.0;95.0493_16.8;97.0649_13.4;103.0541_194.1;104.0565_14.6;106.0712_11.7;113.0345_82.8;114.0414_31.4;114.0915_77.1;117.0568_14.0;118.066_18.0;120.0807_999.0;121.0837_74.2;130.0644_12.8;148.0756_20.6;183.0632_13.1;188.1434_399.6;189.1461_40.0;216.1382_105.6;217.1425_17.7 21 33 576 576_CNP0304894 0.4760825004200388 0.5862590018513503 InChI=1S/C15H20N2O2/c1-2-11-10-17-6-5-12(11)8-13(17)9-16-15(18)14-4-3-7-19-14/h2-4,7,11-13H,1,5-6,8-10H2,(H,16,18) 1713.0;2167.0;1158.0;1729.0;853.0;1549.0;2198.0;1201.0;2098.0;1191.0;1091.0;1455.0 2 69.0696:[C](=[C])[C]([C])[C];85.0395:c([c])([C]=O)o[c];86.0965:[C]([C][C][C])[N][C];106.0712:[C](=[C])[C]1[C][N][C][C][C]1;120.0807:[C](=[C])[C]1[C][N][C]([C][C]1)[C];121.0837:[C]1[C][C]2[C][C]([C])N1[C][C]2;188.1434:[C](=[C])[C]1[C]N2[C][C][C]1[C][C]2[C][N][C][c];189.1461:[C](=[C])[C]1[C]N2[C][C][C]1[C][C]2[C][N][C][c];216.1382:[c]1[c][c]oc1[C][N][C][C]2[C][C]3[C][C]N2[C][C]3;217.1425:[c]1[c][c]oc1[C][N][C][C]2[C][C]3[C][C]N2[C][C]3;233.1649:[C](=[C])[C]1[C]N2[C][C][C]1[C][C]2[C][N]C([c][c][c])=O;234.1683:[C](=[C])[C]1[C]N2[C][C][C]1[C][C]2[C][N][C]c([c])o[c] 260.15247788 CNP0011560 C15H20N2O2 69.0696:[C5H7+H]+H+;85.0395:[C4H2O2+2H]+H+;86.0965:[C5H9N+2H]+H+;106.0712:[C7H10N-2H]+;120.0807:[C8H12N-2H]+;121.0837:[C8H13N-2H]+;188.1434:[C12H17N2-H]+;189.1461:[C12H17N2]+;216.1382:[C13H17N2O-H]+;217.1425:[C13H17N2O]+;233.1649:[C14H19N2O+H]+H+;234.1683:[C14H19N2O+2H]+H+ UHFFFAOYSA JWUROQDDJCRCGY 196.46290441389743 69.0696_24.0;85.0395_94.2;86.0965_371.1;106.0712_11.7;120.0807_999.0;121.0837_74.2;188.1434_399.6;189.1461_40.0;216.1382_105.6;217.1425_17.7;233.1649_177.0;234.1683_42.8 12 33 576 576_CNP0011560 0.4660202723344938 0.5835247622290484 InChI=1S/C15H20N2O2/c1-10(2)15(18)16-7-6-11-9-17-14-5-4-12(19-3)8-13(11)14/h4-5,8-10,17H,6-7H2,1-3H3,(H,16,18) 1837.0;2648.0;1572.0;1529.0;808.0;708.0;348.0;908.0;1529.0;1629.0;1585.0;808.0;1529.0;765.0;448.0;908.0;1684.0;1784.0;908.0;1224.0 2 95.0493:[c]([c]c([c])O[C])[c];97.0649:[c][c]c([c][c])O[C];104.0565:[c]([c])c1[c]c([C])[c]n1;106.0712:[C][C]c1[c]nc([c])[c]1;113.0345:[c]1[c][c][c]c2[c][c]nc12;114.0414:[c]1[c][c][c]c2[c][c]nc12;114.0915:[C]([C])N=C([C]([C])[C])[O];117.0568:[c]1[c][c][c]c2[c][c]nc12;118.066:[C][C]c1[c]nc([c])c1[c];120.0807:[C][C]c1[c]nc([c])c1[c];121.0837:[C]([C][c][c])N=[C][C]([C])[C];130.0644:[c]1[c][c][c]c2c([C])[c]nc12;132.0807:[c]([c])c1c([c])c([C][C])[c]n1;144.0802:[c]1[c][c][c]c2c([C][C])[c]nc12;148.0756:[c]1[c]c([c]c2[c][c]nc12)O[C];183.0632:[c]1[c][c][c]c2c([C][C]N=[C][O])[c]nc12;188.1434:[C]([C]c1[c]nc([c])c1[c])N=[C][C]([C])[C];189.1461:[C]([C]c1[c]nc([c])c1[c])N=[C][C]([C])[C];216.1382:[c]1[c][c][c]c2c([C][C]N=C([C][C])[O])[c]nc12;217.1425:[c]([c])c1c([c])c([C][C]N=C([C]([C])[C])[O])[c]n1 260.15247788 CNP0130404 C15H20N2O2 95.0493:[C6H6O]+H+;97.0649:[C6H6O+2H]+H+;104.0565:[C7H6N]+;106.0712:[C7H7N]+H+;113.0345:[C8H4N-H]+;114.0414:[C8H4N]+;114.0915:[C6H12NO]+;117.0568:[C8H4N+2H]+H+;118.066:[C8H8N]+;120.0807:[C8H8N+H]+H+;121.0837:[C8H11N]+;130.0644:[C9H6N+H]+H+;132.0807:[C9H9N]+H+;144.0802:[C10H8N+H]+H+;148.0756:[C9H8NO+H]+H+;183.0632:[C11H9N2O-2H]+;188.1434:[C12H14N2+H]+H+;189.1461:[C12H14N2+2H]+H+;216.1382:[C13H13N2O+2H]+H+;217.1425:[C13H17N2O]+ UHFFFAOYSA YLBCWMAOAXFOHD 195.5466256772561 95.0493_16.8;97.0649_13.4;104.0565_14.6;106.0712_11.7;113.0345_82.8;114.0414_31.4;114.0915_77.1;117.0568_14.0;118.066_18.0;120.0807_999.0;121.0837_74.2;130.0644_12.8;132.0807_25.4;144.0802_17.1;148.0756_20.6;183.0632_13.1;188.1434_399.6;189.1461_40.0;216.1382_105.6;217.1425_17.7 20 33 576 576_CNP0130404 0.5139066343021262 0.5835247622290484 InChI=1S/C15H20N2O2/c1-10(2)15(18)16-7-6-11-9-17-14-8-12(19-3)4-5-13(11)14/h4-5,8-10,17H,6-7H2,1-3H3,(H,16,18) 1837.0;2648.0;1572.0;1529.0;808.0;708.0;348.0;908.0;1529.0;1629.0;1585.0;808.0;1529.0;765.0;448.0;908.0;1684.0;1784.0;908.0;1224.0 2 95.0493:[c][c]c([c][c])O[C];97.0649:[c]([c]c([c])O[C])[c];104.0565:[c]([c])c1c([C])[c]n[c]1;106.0712:[C][C]c1[c]n[c]c1[c];113.0345:[c]1[c][c][c]c2c1[c][c]n2;114.0414:[c]1[c][c][c]c2c1[c][c]n2;114.0915:[C]([C])N=C([C]([C])[C])[O];117.0568:[c]1[c][c][c]c2c1[c][c]n2;118.066:[C][C]c1[c]nc([c])c1[c];120.0807:[C][C]c1[c]nc([c])c1[c];121.0837:[C]([C][c][c])N=[C][C]([C])[C];130.0644:[c]1[c][c][c]c2c1c([C])[c]n2;132.0807:[c]([c])c1c([C][C])[c]nc1[c];144.0802:[c]1[c][c][c]c2c1c([C][C])[c]n2;148.0756:[c]1[c]c([c]c2c1[c][c]n2)O[C];183.0632:[c]1[c][c][c]c2c1c([C][C]N=[C][O])[c]n2;188.1434:[C]([C]c1[c]nc([c])c1[c])N=[C][C]([C])[C];189.1461:[C]([C]c1[c]nc([c])c1[c])N=[C][C]([C])[C];216.1382:[c]1[c][c][c]c2c1c([C][C]N=C([C][C])[O])[c]n2;217.1425:[c]([c])c1c([C][C]N=C([C]([C])[C])[O])[c]nc1[c] 260.15247788 CNP0244783 C15H20N2O2 95.0493:[C6H6O]+H+;97.0649:[C6H6O+2H]+H+;104.0565:[C7H6N]+;106.0712:[C7H7N]+H+;113.0345:[C8H4N-H]+;114.0414:[C8H4N]+;114.0915:[C6H12NO]+;117.0568:[C8H4N+2H]+H+;118.066:[C8H8N]+;120.0807:[C8H8N+H]+H+;121.0837:[C8H11N]+;130.0644:[C9H6N+H]+H+;132.0807:[C9H9N]+H+;144.0802:[C10H8N+H]+H+;148.0756:[C9H8NO+H]+H+;183.0632:[C11H9N2O-2H]+;188.1434:[C12H14N2+H]+H+;189.1461:[C12H14N2+2H]+H+;216.1382:[C13H13N2O+2H]+H+;217.1425:[C13H17N2O]+ UHFFFAOYSA ADLGZQJJWBELOD 195.5466256772561 95.0493_16.8;97.0649_13.4;104.0565_14.6;106.0712_11.7;113.0345_82.8;114.0414_31.4;114.0915_77.1;117.0568_14.0;118.066_18.0;120.0807_999.0;121.0837_74.2;130.0644_12.8;132.0807_25.4;144.0802_17.1;148.0756_20.6;183.0632_13.1;188.1434_399.6;189.1461_40.0;216.1382_105.6;217.1425_17.7 20 33 576 576_CNP0244783 0.509089071519455 0.5815026295812923 InChI=1S/C15H20N2O2/c1-9(2)7-13-15(5-6-16-13)11-4-3-10(18)8-12(11)17-14(15)19/h3-4,8-9,13,16,18H,5-7H2,1-2H3,(H,17,19) 753.0;1728.0;653.0;753.0;1977.0;908.0;1584.0;1684.0;753.0;653.0;1509.0;1061.0 2 69.0696:[C]([C])([C])[C][C];86.0965:[C]([C])([C])[C][C][N];87.0996:[C]([C])([C])[C][C][N];114.0915:[C]1[C][C]([C]([C])[N]1)[C][O];148.0756:[c]([c])c1c([c])N=C([C]1[C][C])[O];183.0632:[c]1[c][c][c]c2c1C3([C][C][N][C]3)C(=N2)[O];188.1434:[C]1[C]C2(c([c])[c]N=[C]2)[C]([C][C]([C])[C])[N]1;189.1461:[C]1[C]C2(c([c])[c]N=[C]2)[C]([C][C]([C])[C])[N]1;216.1382:[c]1[c]c([c][c]c1[C]2[C][C][N][C]2[C][C]([C])[C])[O];217.1425:[c]1[c]c([c][c]c1[C]2[C][C][N][C]2[C][C]([C])[C])[O];233.1649:[c]1[c]c([c]c(c1[C]2[C][C][N][C]2[C][C]([C])[C])[N])[O];234.1683:[c]1[c]c([c][c]c1C([C][C])([C][C][C]([C])[C])[C][O])[O] 260.15247788 CNP0150184 C15H20N2O2 69.0696:[C5H10-H]+;86.0965:[C5H11N]+H+;87.0996:[C5H11N+H]+H+;114.0915:[C6H9NO+2H]+H+;148.0756:[C9H8NO+H]+H+;183.0632:[C11H9N2O-2H]+;188.1434:[C12H15N2]+H+;189.1461:[C12H15N2+H]+H+;216.1382:[C14H19NO-H]+;217.1425:[C14H19NO]+;233.1649:[C14H19N2O+H]+H+;234.1683:[C15H19O2+2H]+H+ UHFFFAOYSA HBHCBIIRYVIJGE 194.8689831134169 69.0696_24.0;86.0965_371.1;87.0996_20.6;114.0915_77.1;148.0756_20.6;183.0632_13.1;188.1434_399.6;189.1461_40.0;216.1382_105.6;217.1425_17.7;233.1649_177.0;234.1683_42.8 12 33 576 576_CNP0150184 0.477898523143334 0.5626438511767731 InChI=1S/C15H20N2O2/c1-3-9(2)13-15(6-7-16-13)11-5-4-10(18)8-12(11)17-14(15)19/h4-5,8-9,13,16,18H,3,6-7H2,1-2H3,(H,17,19) 753.0;1728.0;653.0;753.0;1977.0;908.0;1584.0;1684.0;753.0;653.0;1061.0 2 69.0696:[C]([C])[C]([C])[C];86.0965:[C]([C])[C]([C])[C][N];87.0996:[C]([C])[C]([C])[C][N];148.0756:[c]([c])c1c([c])N=C([C]1[C][C])[O];183.0632:[c]1[c][c][c]c2c1C3([C][C][N][C]3)C(=N2)[O];188.1434:[C]([C])[C]([C])[C]1C2([C][C][N]1)c([c])[c]N=[C]2;189.1461:[C]([C])[C]([C])[C]1C2([C][C][N]1)c([c])[c]N=[C]2;216.1382:[C]([C])[C]([C])[C]1[C]([C][C][N]1)c2[c][c]c([c][c]2)[O];217.1425:[C]([C])[C]([C])[C]1[C]([C][C][N]1)c2[c][c]c([c][c]2)[O];233.1649:[C]([C])[C]([C])[C]1[C]([C][C][N]1)c2[c][c]c([c]c2[N])[O];234.1683:[C]([C])[C]([C])[C]C([C][C])(c1[c][c]c([c][c]1)[O])[C][O] 260.15247788 CNP0426155 C15H20N2O2 69.0696:[C5H10-H]+;86.0965:[C5H11N]+H+;87.0996:[C5H11N+H]+H+;148.0756:[C9H8NO+H]+H+;183.0632:[C11H9N2O-2H]+;188.1434:[C12H15N2]+H+;189.1461:[C12H15N2+H]+H+;216.1382:[C14H19NO-H]+;217.1425:[C14H19NO]+;233.1649:[C14H19N2O+H]+H+;234.1683:[C15H19O2+2H]+H+ UHFFFAOYSA UKAIGLPSMCEDPR 188.54916479531903 69.0696_24.0;86.0965_371.1;87.0996_20.6;148.0756_20.6;183.0632_13.1;188.1434_399.6;189.1461_40.0;216.1382_105.6;217.1425_17.7;233.1649_177.0;234.1683_42.8 11 33 576 576_CNP0426155 0.47204434358226005 0.5142060543031128 InChI=1S/C15H20N2O2/c18-14(17-13-9-5-2-6-10-13)11-16-15(19)12-7-3-1-4-8-12/h2,5-6,9-10,12H,1,3-4,7-8,11H2,(H,16,19)(H,17,18) 796.0;1937.0;1173.0;973.0;1409.0;853.0;808.0;865.0;1001.0;865.0;1101.0;665.0;765.0;908.0;808.0;973.0;1201.0;1173.0;1001.0;1156.0;1256.0 2 69.0696:[C]([C][C][C])[C];85.0395:C([C][N])(=N[c])[O];91.0539:[C]1[C][C][C][C]([C]1)[C];93.0692:[C]1[C][C][C][C]([C]1)[C];97.0649:[C]([C])[C]([C][C])[C][O];103.0541:C([C]N=[C][O])(=[N])[O];104.0565:[c]1[c][c][c]c([c]1)N=[C];106.0712:[C]1[C][C][C][C]([C]1)[C]=[N];113.0345:C([C]N=C([C])[O])(=[N])[O];114.0414:[c]1[c][c][c]c([c]1)N=[C][C];114.0915:[C]([C])[C]([C][C])C(=[N])[O];117.0568:[c]1[c][c][c]c([c]1)N=[C][C];118.066:[c]1[c][c][c]c([c]1)N=[C][C];120.0807:[C]1[C][C][C][C]([C]1)[C]=N[C];121.0837:[C]1[C][C][C][C]([C]1)[C]=N[C];130.0644:[c]1[c][c][c]c([c]1)N=[C][C][N];144.0802:[C]([C])[C]C(=N[C]C(=[N])[O])[O];148.0756:[C]1[C][C][C][C]([C]1)C(=N[C][C])[O];170.1048:[C]([C])[C]([C][C])C(=N[C]C(=[N])[O])[O];216.1382:[c]1[c][c][c]c([c]1)N=[C][C]N=C([C]([C][C])[C])[O];217.1425:[c]1[c][c][c]c([c]1)N=[C][C]N=C([C]([C][C])[C])[O] 260.15247788 CNP0208070 C15H20N2O2 69.0696:[C5H10-H]+;85.0395:[C3H3N2O+H]+H+;91.0539:[C7H9-2H]+;93.0692:[C7H9]+;97.0649:[C6H10O-H]+;103.0541:[C3H4N2O2+2H]+H+;104.0565:[C7H4N+H]+H+;106.0712:[C7H10N-2H]+;113.0345:[C4H5N2O2]+;114.0414:[C8H6N-2H]+;114.0915:[C6H10NO+H]+H+;117.0568:[C8H6N]+H+;118.066:[C8H6N+H]+H+;120.0807:[C8H12N-2H]+;121.0837:[C8H12N-H]+;130.0644:[C8H5N2]+H+;144.0802:[C6H9N2O2+2H]+H+;148.0756:[C9H12NO-2H]+;170.1048:[C8H13N2O2]+H+;216.1382:[C13H14N2O+H]+H+;217.1425:[C13H14N2O+2H]+H+ UHFFFAOYSA FNMFBUOMRXUVNQ 172.31703833387738 69.0696_24.0;85.0395_94.2;91.0539_157.0;93.0692_23.7;97.0649_13.4;103.0541_194.1;104.0565_14.6;106.0712_11.7;113.0345_82.8;114.0414_31.4;114.0915_77.1;117.0568_14.0;118.066_18.0;120.0807_999.0;121.0837_74.2;130.0644_12.8;144.0802_17.1;148.0756_20.6;170.1048_42.8;216.1382_105.6;217.1425_17.7 21 33 576 576_CNP0208070 0.46951313895490626 0.5139706758261847 InChI=1S/C15H20N2O2/c1-11-13-10-15(19-3)14(18-2)9-12(13)5-8-17(11)7-4-6-16/h9-11H,4-5,7-8H2,1-3H3 1324.0;1144.0;1244.0;2034.0;1834.0;753.0;653.0;2034.0;1934.0;1629.0;1729.0;1529.0;1529.0;1772.0;1772.0;1729.0;1784.0;820.0;920.0 2 85.0395:[c]([c]O[C])O[C];86.0965:[C]([C])N([C])[C][C];87.0996:[C]([C])N([C])[C][C];91.0539:[C][C][c]c([c])[C][C];93.0692:[C][C][c]c([c])[C][C];95.0493:C([C][C][N][C][C])#N;97.0649:C([C][C][N][C][C])#N;104.0565:[C][C]c([c])c([c])[C][C];105.0695:[C][C]c([c])c([c])[C][C];106.0712:[C]1[C][c]c([c])[C]([C])[N]1;118.066:[C]1[C]c([c])c([c])[C]([C])[N]1;120.0807:[C]1[C]c([c])c([c])[C]([C])[N]1;121.0837:C([C][C][N][C][C][c][c])#N;132.0807:[C]1[C]c([c])c([c])[C]([C])N1[C];144.0802:C([C][C]N1[C][C][c]c([c])[C]1)#N;148.0756:[C]1[C][c]c([c][c]O[C])[C]([C])[N]1;188.1434:C([C][C]N1[C][C]c([c])c([c][c])[C]1[C])#N;216.1382:C([C][C]N1[C][C]c2[c][c]c([c]c2[C]1[C])[O])#N;217.1425:C([C][C]N1[C][C]c2[c][c]c([c]c2[C]1[C])[O])#N 260.15247788 CNP0379023 C15H20N2O2 85.0395:[C4H6O2-H]+;86.0965:[C5H10N+H]+H+;87.0996:[C5H10N+2H]+H+;91.0539:[C7H9-2H]+;93.0692:[C7H9]+;95.0493:[C5H8N2-H]+;97.0649:[C5H8N2]+H+;104.0565:[C8H10-2H]+;105.0695:[C8H10-H]+;106.0712:[C7H9N-H]+;118.066:[C8H10N-2H]+;120.0807:[C8H10N]+;121.0837:[C7H9N2]+;132.0807:[C9H12N-2H]+;144.0802:[C9H10N2-2H]+;148.0756:[C9H12NO-2H]+;188.1434:[C12H13N2+2H]+H+;216.1382:[C13H14N2O+H]+H+;217.1425:[C13H14N2O+2H]+H+ UHFFFAOYSA RPMIGHNAKXORLF 172.23815998988982 85.0395_94.2;86.0965_371.1;87.0996_20.6;91.0539_157.0;93.0692_23.7;95.0493_16.8;97.0649_13.4;104.0565_14.6;105.0695_48.5;106.0712_11.7;118.066_18.0;120.0807_999.0;121.0837_74.2;132.0807_25.4;144.0802_17.1;148.0756_20.6;188.1434_399.6;216.1382_105.6;217.1425_17.7 19 33 576 576_CNP0379023 0.4562801510586655 0.5134885365910662 InChI=1S/C15H20N2O2/c18-14-10-9-11(13-6-2-4-8-17(13)14)15(19)16-7-3-1-5-12(10)16/h5,10-11,13H,1-4,6-9H2 753.0;1306.0;1449.0;1349.0;1539.0;1406.0;796.0;1306.0;1306.0;1396.0;1396.0;653.0 2 69.0696:[C]([C][C][C])[C];93.0692:[C]([C][C]=[C][C][C])[C];95.0493:[C]([C])=[C][C]([C])[C]=O;97.0649:[C]([C])[C][C]([C])[C]=O;120.0807:[C]1[C][C]=C([C][C][C])[N][C]1;121.0837:[C]1[C][C]=C([C][C][C])[N][C]1;132.0807:[C]1[C][C]=C2[C][C][C][C]N2[C]1;148.0756:[C]1[C][C]=C2[C][C][C]C(N2[C]1)=O;216.1382:[C]1[C][C][C]2[C]3[C][C](C(=[C][C])[N]C3=O)[C]N2[C]1;217.1425:[C]1[C][C][C]2[C]3[C][C](C(=[C][C])[N]C3=O)[C]N2[C]1;233.1649:[C]1[C][C]=C2[C][C][C]([C]3[C][C][C][C][N]3)C(N2[C]1)=O;234.1683:[C]1[C][C]=C2[C][C][C]([C]3[C][C][C][C][N]3)C(N2[C]1)=O 260.15247788 CNP0282878 C15H20N2O2 69.0696:[C5H9]+;93.0692:[C7H10-H]+;95.0493:[C6H6O]+H+;97.0649:[C6H8O]+H+;120.0807:[C8H11N-H]+;121.0837:[C8H11N]+;132.0807:[C9H11N-H]+;148.0756:[C9H11NO-H]+;216.1382:[C13H16N2O]+;217.1425:[C13H16N2O]+H+;233.1649:[C14H20N2O]+H+;234.1683:[C14H20N2O+H]+H+ UHFFFAOYSA WSMAVGNEPAPABE 172.07658895360015 69.0696_24.0;93.0692_23.7;95.0493_16.8;97.0649_13.4;120.0807_999.0;121.0837_74.2;132.0807_25.4;148.0756_20.6;216.1382_105.6;217.1425_17.7;233.1649_177.0;234.1683_42.8 12 33 576 576_CNP0282878 0.438510857598129 0.5101180717348281 InChI=1S/C15H20N2O2/c1-10-4-5-11(19-10)12-16-6-14(2)7-17(12)9-15(3,8-16)13(14)18/h4-5,12H,6-9H2,1-3H3 796.0;610.0;1406.0;1349.0;2098.0;2098.0;1144.0;1044.0;696.0 2 95.0493:[c]1[c]c([C])oc1[C];97.0649:[C]([C])C([C]([C])[C])=O;148.0756:[c]1[c]c([C])oc1[C][N][C][C][C];188.1434:[c]([c])[C]1N2[C]C3([C])[C]N1[C]C([C])([C]2)[C]3;189.1461:[c]([c])[C]1N2[C]C3([C])[C]N1[C]C([C])([C]2)[C]3;216.1382:[c]1[c][c]oc1[C]2N3[C][C]([C])[C]N2[C][C]([C])[C]3;217.1425:[c]1[c][c]oc1[C]2N3[C][C]([C])[C]N2[C][C]([C])[C]3;233.1649:[c]1[c]c([C])oc1[C]2N3[C][C]([C])[C]N2[C][C]([C])[C]3;234.1683:[c]1[c]c([C])oc1[C]2N3[C][C]([C])[C]N2[C][C]([C])[C]3 260.15247788 CNP0301000 C15H20N2O2 95.0493:[C6H6O]+H+;97.0649:[C6H8O]+H+;148.0756:[C9H11NO-H]+;188.1434:[C12H16N2]+;189.1461:[C12H16N2]+H+;216.1382:[C13H17N2O-H]+;217.1425:[C13H17N2O]+;233.1649:[C14H20N2O]+H+;234.1683:[C14H20N2O+H]+H+ UHFFFAOYSA WFCUVGDTZPECRK 170.9471029878573 95.0493_16.8;97.0649_13.4;148.0756_20.6;188.1434_399.6;189.1461_40.0;216.1382_105.6;217.1425_17.7;233.1649_177.0;234.1683_42.8 9 33 576 576_CNP0301000 0.4422011714216542 0.474818542750355 InChI=1S/C15H20N2O2/c1-11(2)10-19-15(18)16-8-7-12-9-17-14-6-4-3-5-13(12)14/h3-6,9,11,17H,7-8,10H2,1-2H3,(H,16,18) 1161.0;1773.0;753.0;1224.0;1773.0;1324.0;1774.0;1674.0;808.0;348.0;448.0;1629.0;1729.0;348.0;448.0;305.0;1573.0;1584.0;1584.0 2 85.0395:[C]([C])[C]O[C][O];91.0539:[c]1[c][c]c([c])[c][c]1;103.0541:[C]([C])[C]OC(=[N])[O];104.0565:[c]1[c][c][c]c([c]1)n[c];105.0695:[c]1[c][c]c([c][C])[c][c]1;106.0712:[c]1[c][c][c]c([c]1)n[c];113.0345:[c]1[c][c]c(c([C])[c])[c][c]1;114.0414:[c]1[c][c]c(c([C])[c])[c][c]1;114.0915:[C]([C])([C])[C]O[C]=N[C];117.0568:[c]1[c][c]c2[c][c]nc2[c]1;118.066:[c]1[c][c]c2[c][c]nc2[c]1;120.0807:[c]([c])c1[c]c([C][C])[c]n1;121.0837:[c]([c])c1[c]c([C][C])[c]n1;130.0644:[c]1[c][c]c2c([C])[c]nc2[c]1;132.0807:[c]1[c][c]c2c([C])[c]nc2[c]1;144.0802:[c]1[c][c]c2c([C][C])[c]nc2[c]1;170.1048:[C]([C][c][c][n])N=C([O])O[C][C][C];216.1382:[c]([c])c1[c]c([C][C]N=[C]O[C][C]([C])[C])[c]n1;217.1425:[c]([c])c1[c]c([C][C]N=[C]O[C][C]([C])[C])[c]n1 260.15247788 CNP0008041 C15H20N2O2 85.0395:[C4H7O2-2H]+;91.0539:[C7H4+2H]+H+;103.0541:[C4H7NO2+H]+H+;104.0565:[C7H6N]+;105.0695:[C8H6+2H]+H+;106.0712:[C7H6N+H]+H+;113.0345:[C9H7-2H]+;114.0414:[C9H7-H]+;114.0915:[C6H10NO+H]+H+;117.0568:[C8H6N]+H+;118.066:[C8H6N+H]+H+;120.0807:[C8H8N+H]+H+;121.0837:[C8H8N+2H]+H+;130.0644:[C9H8N]+;132.0807:[C9H8N+H]+H+;144.0802:[C10H10N]+;170.1048:[C8H13N2O2]+H+;216.1382:[C13H16N2O]+;217.1425:[C13H16N2O]+H+ UHFFFAOYSA XYRFMAZHKFPQBJ 159.11777846263567 85.0395_94.2;91.0539_157.0;103.0541_194.1;104.0565_14.6;105.0695_48.5;106.0712_11.7;113.0345_82.8;114.0414_31.4;114.0915_77.1;117.0568_14.0;118.066_18.0;120.0807_999.0;121.0837_74.2;130.0644_12.8;132.0807_25.4;144.0802_17.1;170.1048_42.8;216.1382_105.6;217.1425_17.7 19 33 576 576_CNP0008041 0.45727501647259944 0.4531478803487511 InChI=1S/C15H20N2O2/c1-10(2)8-18-14-11(7-16)5-12-9-19-15(3,4)6-13(12)17-14/h5,10H,6,8-9H2,1-4H3 2144.0;1585.0;2045.0;1573.0;1572.0;2145.0;2045.0;1673.0;2045.0;1945.0;1068.0;2045.0;1044.0;1056.0;1156.0;1810.0 2 69.0696:[c][C][C]([C])[C];93.0692:[c]([C])[c][C][C]([C])[C];95.0493:[c]1[C]O[C]([C])[C][c]1;97.0649:[c]([c])[C]O[C]([C])[C];105.0695:c([c])([C])[c][C][C]([C])[C];106.0712:c([c])([C])[c][C][C]([C])[C];114.0915:[c]([C]C([C])([C])O[C])[n];120.0807:c([c])([C])c([C][C]([C])[C])[n];121.0837:c([c])([C])c([C][C]([C])[C])[n];130.0644:c1([c]c([C])c([C])n[c]1)C#N;144.0802:[c]([c]c([C])[c][C][C]([C])[C])C#N;148.0756:[C]([C])([C])[C]Oc1[c][c][c][c]n1;216.1382:[C]([C])[C]Oc1c([c][c]c([C][C]([C])[C])n1)C#N;217.1425:[C]([C])[C]Oc1c([c][c]c([C][C]([C])[C])n1)C#N;233.1649:[C]([C])([C])[C]Oc1c([c]c([C])c([C][C]([C])[C])n1)[C];234.1683:[C]([C])([C])[C]Oc([c]C#N)nc([C][C]([C])[C])[c][C] 260.15247788 CNP0309273 C15H20N2O2 69.0696:[C5H8]+H+;93.0692:[C7H10-H]+;95.0493:[C6H7O]+;97.0649:[C6H9O]+;105.0695:[C8H11-2H]+;106.0712:[C8H11-H]+;114.0915:[C6H10NO+H]+H+;120.0807:[C8H11N-H]+;121.0837:[C8H11N]+;130.0644:[C8H5N2]+H+;144.0802:[C10H11N-H]+;148.0756:[C9H10NO]+;216.1382:[C13H15N2O]+H+;217.1425:[C13H15N2O+H]+H+;233.1649:[C15H20NO+2H]+H+;234.1683:[C14H19N2O+2H]+H+ UHFFFAOYSA QPLQZBQGIXESFS 151.85566178289614 69.0696_24.0;93.0692_23.7;95.0493_16.8;97.0649_13.4;105.0695_48.5;106.0712_11.7;114.0915_77.1;120.0807_999.0;121.0837_74.2;130.0644_12.8;144.0802_17.1;148.0756_20.6;216.1382_105.6;217.1425_17.7;233.1649_177.0;234.1683_42.8 16 33 576 576_CNP0309273 0.42152104474349583 0.4170941880650933 InChI=1S/C15H20N2O2/c1-4-5-6-13-12-9-19-15(2,3)7-10(12)11(8-16)14(18)17-13/h4-7,9H2,1-3H3,(H,17,18) 1225.0;2216.0;2044.0;1572.0;1672.0;1584.0;1324.0;1784.0;1921.0;2021.0;1044.0;908.0;708.0;708.0;1325.0 2 69.0696:[C]([C])[C][C][c];93.0692:[c]([C][C]([C])[C])[c][C];95.0493:[c]1[C][C]([C])O[C][c]1;97.0649:[c][C]OC([C])([C])[C];106.0712:[c]([C][C]([C])[C])[c]C#N;114.0915:[C]([C])[C][C][c]n[c][O];130.0644:[C]([C])[C][C][c]n[c][c]C#N;132.0807:[C]([C])[C][C][c][c][c][c]C#N;144.0802:[C]([C])[C][C]c([c][c][c]C#N)[n];148.0756:[C]([C])[C][C]c1[c][c][c]c(n1)[O];183.0632:c12[C]C([C])([C])O[C]c1[c]n[c]c2C#N;216.1382:[C]([C])[C][C]c1c2[C]OC([C])([C])[C]c2[c][c]n1;217.1425:[C]([C])[C][C]c1c2[C]OC([C])([C])[C]c2[c][c]n1;233.1649:[C]([C])[C][C]c(c1[C]OC([C])([C])[C]c1[c]C#N)[n];234.1683:[C]([C])[C][C][c]c1[C]OC([C])([C])[C]c1c([C])[c][O] 260.15247788 CNP0401741 C15H20N2O2 69.0696:[C5H9]+;93.0692:[C7H10-H]+;95.0493:[C6H7O]+;97.0649:[C6H10O-H]+;106.0712:[C7H8N]+;114.0915:[C6H10NO+H]+H+;130.0644:[C8H8N2-2H]+;132.0807:[C9H9N]+H+;144.0802:[C9H9N2-H]+;148.0756:[C9H10NO]+;183.0632:[C11H9N2O-2H]+;216.1382:[C14H18NO]+;217.1425:[C14H18NO]+H+;233.1649:[C14H19N2O+H]+H+;234.1683:[C15H20O2+H]+H+ UHFFFAOYSA QJBMUSYFKJURDL 139.77360747153506 69.0696_24.0;93.0692_23.7;95.0493_16.8;97.0649_13.4;106.0712_11.7;114.0915_77.1;130.0644_12.8;132.0807_25.4;144.0802_17.1;148.0756_20.6;183.0632_13.1;216.1382_105.6;217.1425_17.7;233.1649_177.0;234.1683_42.8 15 33 576 576_CNP0401741 0.41094604545957736 0.3828994956330999 InChI=1S/C13H17N5O/c1-14-11-6-5-9(8-15-11)12-16-13(19-17-12)10-4-3-7-18(10)2/h5-6,8,10H,3-4,7H2,1-2H3,(H,14,15)/p+1 2030.0;2209.0;448.0;753.0;960.0;1936.0;1836.0;1320.0;1226.0;1220.0;1661.0;1761.0;1930.0 2 85.0395:[c]([c][n])-[c]no;86.0965:[C]1[C][C]N([C])[C]1;95.0493:[c]1[c][c][c]nc1=[N+];97.0649:[c]([c])c(=[N+][C])n[c];104.0565:[c]([c]c([c])-[c])c=[N+][C];106.0712:[c]([c]c([c])-[c])c=[N+][C];114.0915:[C]1[C][C]N([C])[C]1[c]o;121.0837:[c]1[c]c([c]nc1=[N+][C])-[c];148.0756:[c]1[c]c([c]nc1=[N+][C])-c([n])[n];216.1382:[C]1[C][C]N([C])[C]1[c]n[c]-c2[c][c]c(=[N+])n[c]2;217.1425:[C]1[C][C]N([C])[C]1[c]n[c]-c2[c][c]c(=[N+])n[c]2;233.1649:[C]1[C][C]N([C])[C]1c(n[c]-c([c][c]c=[N+][C])[c])o;234.1683:[C]1[C][C]N([C])[C]1c(n[c]-c([c][c]c=[N+][C])[c])o 260.15058661609 CNP0063841 C13H18N5O+ 85.0395:[C3H2N2O+2H]+H+;86.0965:[C5H10N+H]+H+;95.0493:[C5H5N2+H]+H+;97.0649:[C5H8N2]+H+;104.0565:[C7H7N-H]+;106.0712:[C7H7N]+H+;114.0915:[C6H10NO+H]+H+;121.0837:[C7H8N2]+H+;148.0756:[C7H8N4]+;216.1382:[C12H15N4]+H+;217.1425:[C12H15N4+H]+H+;233.1649:[C13H17N3O+H]+H+;234.1683:[C13H17N3O+2H]+H+ UHFFFAOYSA NISXZZULNBSNMB 128.3145278335004 85.0395_94.2;86.0965_371.1;95.0493_16.8;97.0649_13.4;104.0565_14.6;106.0712_11.7;114.0915_77.1;121.0837_74.2;148.0756_20.6;216.1382_105.6;217.1425_17.7;233.1649_177.0;234.1683_42.8 13 33 576 576_CNP0063841 0.40441461860724 0.3469260370606477 InChI=1S/C12H23NO5/c1-12(2,8-14)10(17)11(18)13-7-5-3-4-6-9(15)16/h10,14,17H,3-8H2,1-2H3,(H,13,18)(H,15,16)/p-1 753.0;961.0;448.0;1161.0;1061.0;1161.0;613.0;765.0;796.0;348.0;696.0;961.0 2 69.0696:[C]([C][C][C])[C];85.0395:[C]([C])[C]C(=O)[O-];86.0965:[C]([C][C][C][N])[C];87.0996:[C]([C][C][C][N])[C];97.0649:[C]([C][C][C])[C][C]=O;103.0541:[C]([C])N=C([C][O])[O];114.0915:[C]([C][C][C]N=[C][O])[C];117.0568:[C]([C]([C]([C])[C][O])[O])[O];118.066:[C]([C]([C]([C])[C][O])[O])[O];120.0807:[C]([C]([C]([C])[C][O])[O])[O];132.0807:[C]([C](C([C])([C])[C][O])[O])[O];189.1461:[C]([C])[C]N=C([C](C([C])([C])[C][O])[O])[O] 260.15034638391 CNP0027153 C12H22NO5- 69.0696:[C5H10-H]+;85.0395:[C4H6O2-H]+;86.0965:[C5H10N+H]+H+;87.0996:[C5H10N+2H]+H+;97.0649:[C6H10O-H]+;103.0541:[C4H7NO2+H]+H+;114.0915:[C6H11NO]+H+;117.0568:[C5H9O3]+;118.066:[C5H9O3]+H+;120.0807:[C5H9O3+2H]+H+;132.0807:[C6H12O3]+;189.1461:[C9H18NO3]+H+ UHFFFAOYSA WIBRTSNRTOPKSU 116.25936086695722 69.0696_24.0;85.0395_94.2;86.0965_371.1;87.0996_20.6;97.0649_13.4;103.0541_194.1;114.0915_77.1;117.0568_14.0;118.066_18.0;120.0807_999.0;132.0807_25.4;189.1461_40.0 12 33 576 576_CNP0027153 0.41583279955537805 1.0 InChI=1S/C12H23NO5/c1-8(9(2)14)12(17)18-10(6-11(15)16)7-13(3,4)5/h8-10,14H,6-7H2,1-5H3 653.0;765.0;708.0;653.0;708.0;708.0;448.0;865.0;808.0;908.0;360.0;360.0;460.0;665.0;696.0;796.0;653.0 2 86.0961:[C][C][N+]([C])([C])[C];87.0442:[C]([C])([C][C]=O)[O];87.0991:[C][C][N+]([C])([C])[C];104.058:[C]([C])([C]C(=O)[O])[O];114.0915:[C]([C])([C][N+]([C])([C])[C])[O];117.0573:[C]([C])([C]([C])[O])C(=O)[O];118.0661:[C]([C])([C]([C])[O])C(=O)[O];119.0733:[C]([C])([C]([C])[O])C(=O)[O];129.0699:[C]([C]C(=O)[O-])[C][N+]([C])[C];130.0659:[C]([C])([C]([C])[O])C(=O)O[C];132.0811:[C]([C])([C]([C])[O])C(=O)O[C];144.0816:[C]([C])([C]([C])[O])C(=O)O[C][C];158.0943:[C]([C])([C]([C])[O])C(=O)O[C]([C])[C];183.0642:[C]([C])([C][C])C(=O)O[C]([C]C(=O)[O-])[C];189.1467:[C]([C])([C]([C])[O])C(=O)O[C][C][N+]([C])[C];219.1731:[C]([C])([C]([C])[O])C(=O)O[C]([C])[C][N+]([C])([C])[C];233.1644:[C]([C])([C]([C])[O])C(=O)O[C]([C][C]=O)[C][N+]([C])[C] 261.15762283600003 CNP0026621 C12H23NO5 86.0961:[C5H12N]+;87.0442:[C4H6O2]+H+;87.0991:[C5H12N]+H+;104.058:[C4H6O3+H]+H+;114.0915:[C6H14NO-2H]+;117.0573:[C5H9O3]+;118.0661:[C5H9O3]+H+;119.0733:[C5H9O3+H]+H+;129.0699:[C6H11NO2]+;130.0659:[C6H10O3]+;132.0811:[C6H10O3+H]+H+;144.0816:[C7H12O3]+;158.0943:[C8H14O3]+;183.0642:[C9H12O4-H]+;189.1467:[C9H18NO3]+H+;219.1731:[C11H23NO3+H]+H+;233.1644:[C11H20NO4+2H]+H+ UHFFFAOYSA BFUHRGXPEKKLCB 174.46203654574663 86.0961_349.7;87.0442_12.0;87.0991_12.0;104.058_18.2;114.0915_77.4;117.0573_17.5;118.0661_17.7;119.0733_27.5;129.0699_12.0;130.0659_27.5;132.0811_15.5;144.0816_14.0;158.0943_12.5;183.0642_11.0;189.1467_82.4;219.1731_27.5;233.1644_197.3 17 44 577 577_CNP0026621 0.9815023553865997 1.0 InChI=1S/C12H23NO5/c1-5-9(14)6-12(17)18-10(7-11(15)16)8-13(2,3)4/h9-10,14H,5-8H2,1-4H3 653.0;765.0;708.0;653.0;708.0;708.0;448.0;865.0;808.0;908.0;360.0;360.0;460.0;665.0;696.0;796.0;653.0 2 86.0961:[C][C][N+]([C])([C])[C];87.0442:[C]([C])([C][C]=O)[O];87.0991:[C][C][N+]([C])([C])[C];104.058:[C]([C])([C]C(=O)[O])[O];114.0915:[C]([C])([C][N+]([C])([C])[C])[O];117.0573:[C]([C])[C]([C]C(=O)[O])[O];118.0661:[C]([C])[C]([C]C(=O)[O])[O];119.0733:[C]([C])[C]([C]C(=O)[O])[O];129.0699:[C]([C]C(=O)[O-])[C][N+]([C])[C];130.0659:[C]([C])[C]([C]C(=O)O[C])[O];132.0811:[C]([C])[C]([C]C(=O)O[C])[O];144.0816:[C]([C])[C]([C]C(=O)O[C][C])[O];158.0943:[C]([C])[C]([C]C(=O)O[C]([C])[C])[O];183.0642:[C]([C])[C][C]C(=O)O[C]([C]C(=O)[O-])[C];189.1467:[C]([C])[C]([C]C(=O)O[C][C][N+]([C])[C])[O];219.1731:[C]([C])[C]([C]C(=O)O[C]([C])[C][N+]([C])([C])[C])[O];233.1644:[C]([C])[C]([C]C(=O)O[C]([C][C]=O)[C][N+]([C])[C])[O] 261.15762283600003 CNP0082214 C12H23NO5 86.0961:[C5H12N]+;87.0442:[C4H6O2]+H+;87.0991:[C5H12N]+H+;104.058:[C4H6O3+H]+H+;114.0915:[C6H14NO-2H]+;117.0573:[C5H9O3]+;118.0661:[C5H9O3]+H+;119.0733:[C5H9O3+H]+H+;129.0699:[C6H11NO2]+;130.0659:[C6H10O3]+;132.0811:[C6H10O3+H]+H+;144.0816:[C7H12O3]+;158.0943:[C8H14O3]+;183.0642:[C9H12O4-H]+;189.1467:[C9H18NO3]+H+;219.1731:[C11H23NO3+H]+H+;233.1644:[C11H20NO4+2H]+H+ UHFFFAOYSA SHDVOJJCEZGPBX 174.46203654574663 86.0961_349.7;87.0442_12.0;87.0991_12.0;104.058_18.2;114.0915_77.4;117.0573_17.5;118.0661_17.7;119.0733_27.5;129.0699_12.0;130.0659_27.5;132.0811_15.5;144.0816_14.0;158.0943_12.5;183.0642_11.0;189.1467_82.4;219.1731_27.5;233.1644_197.3 17 44 577 577_CNP0082214 0.9837648168735689 1.0 InChI=1S/C12H23NO5/c1-12(2,17)7-11(16)18-9(6-10(14)15)8-13(3,4)5/h9,17H,6-8H2,1-5H3 653.0;765.0;708.0;653.0;708.0;708.0;448.0;865.0;808.0;908.0;360.0;360.0;460.0;665.0;696.0;796.0;653.0 2 86.0961:[C][C][N+]([C])([C])[C];87.0442:[C]([C][C]([C])[O])=O;87.0991:[C][C][N+]([C])([C])[C];104.058:C([C][C]([C])[O])(=O)[O];114.0915:[C]([C])([C][N+]([C])([C])[C])[O];117.0573:C([C]C([C])([C])[O])(=O)[O];118.0661:C([C]C([C])([C])[O])(=O)[O];119.0733:C([C]C([C])([C])[O])(=O)[O];129.0699:[C]([C]C(=O)[O-])[C][N+]([C])[C];130.0659:C([C]C([C])([C])[O])(=O)O[C];132.0811:C([C]C([C])([C])[O])(=O)O[C];144.0816:[C]([C])OC([C]C([C])([C])[O])=O;158.0943:[C]([C])([C])OC([C]C([C])([C])[O])=O;183.0642:[C]([C]C(=O)[O-])([C])OC([C][C]([C])[C])=O;189.1467:[C]([C][N+]([C])[C])OC([C]C([C])([C])[O])=O;219.1731:[C]([C])([C][N+]([C])([C])[C])OC([C]C([C])([C])[O])=O;233.1644:[C]([C][C]=O)([C][N+]([C])[C])OC([C]C([C])([C])[O])=O 261.15762283600003 CNP0082617 C12H23NO5 86.0961:[C5H12N]+;87.0442:[C4H6O2]+H+;87.0991:[C5H12N]+H+;104.058:[C4H6O3+H]+H+;114.0915:[C6H14NO-2H]+;117.0573:[C5H9O3]+;118.0661:[C5H9O3]+H+;119.0733:[C5H9O3+H]+H+;129.0699:[C6H11NO2]+;130.0659:[C6H10O3]+;132.0811:[C6H10O3+H]+H+;144.0816:[C7H12O3]+;158.0943:[C8H14O3]+;183.0642:[C9H12O4-H]+;189.1467:[C9H18NO3]+H+;219.1731:[C11H23NO3+H]+H+;233.1644:[C11H20NO4+2H]+H+ UHFFFAOYSA IGLHHSKNBDXCEY 174.46203654574663 86.0961_349.7;87.0442_12.0;87.0991_12.0;104.058_18.2;114.0915_77.4;117.0573_17.5;118.0661_17.7;119.0733_27.5;129.0699_12.0;130.0659_27.5;132.0811_15.5;144.0816_14.0;158.0943_12.5;183.0642_11.0;189.1467_82.4;219.1731_27.5;233.1644_197.3 17 44 577 577_CNP0082617 0.9815023553865997 0.9956925334543608 InChI=1S/C12H23NO5/c1-9(14)13-7-12(8-18-4-3-17-2)5-10(15)11(16)6-12/h10-11,15-16H,3-8H2,1-2H3,(H,13,14) 1144.0;653.0;765.0;865.0;796.0;796.0;961.0;708.0;796.0;808.0;665.0 2 87.0442:[C]([C])([C]([C])[O])[O];114.0915:C([C])(=N[C][C]([C])[C])[O];129.0699:[C]1([C][C]([C][C]1[O])[C][N])[O];130.0659:[C]1([C][C]([C][C]1[O])[C][O])[O];132.0811:[C]1([C][C]([C][C]1[O])[C][O])[O];144.0816:[C]1([C]C([C][C]1[O])([C])[C][O])[O];158.0943:[C]1([C]C([C][C]1[O])([C])[C]O[C])[O];170.1042:[C]([C])O[C]C1([C][C]([C]([C]1)[O])[O])[C];188.1434:[C]([C]O[C])O[C]C1([C][C][C]([C]1)[O])[C];189.1467:[C]([C]O[C])O[C][C]([C])[C]N=C([C])[O];233.1644:[C]([C]O[C])O[C]C([C])([C][C][O])[C]N=C([C])[O] 261.15762283600003 CNP0339725 C12H23NO5 87.0442:[C4H8O2-H]+;114.0915:[C6H10NO+H]+H+;129.0699:[C6H10NO2]+H+;130.0659:[C6H10O3]+;132.0811:[C6H10O3+H]+H+;144.0816:[C7H12O3]+;158.0943:[C8H14O3]+;170.1042:[C9H15O3-H]+;188.1434:[C10H17O3+2H]+H+;189.1467:[C9H17NO3+H]+H+;233.1644:[C11H21NO4+H]+H+ UHFFFAOYSA DSWZPLOBJBUJDG 173.71054715984172 87.0442_12.0;114.0915_77.4;129.0699_12.0;130.0659_27.5;132.0811_15.5;144.0816_14.0;158.0943_12.5;170.1042_32.5;188.1434_374.6;189.1467_82.4;233.1644_197.3 11 44 577 577_CNP0339725 1.0 0.9608861179347536 InChI=1S/C12H23NO5/c1-6(15)2-3-7-4-9(16)10-12(18)11(17)8(5-14)13(7)10/h6-12,14-18H,2-5H2,1H3 1013.0;753.0;1001.0;1506.0;796.0;1201.0;653.0;753.0;1101.0;1001.0;1001.0;1101.0;1506.0;1001.0;753.0;1306.0 2 69.0697:[C]([C][C][C])[C];87.0442:[C]([C])([C][C][O])[O];91.0543:[C]([C][O])([C][O])[N];103.0541:[C]1([C][N][C][C]1[O])[O];104.058:[C]([C][O])[C]([C][O])[O];106.0724:[C]([C][O])[C]([C][O])[O];114.0915:[C]([C])[C]1[C][C]([C][N]1)[O];117.0573:[C]([C])([C][C]([C][O])[O])[O];118.0661:[C]([C])([C][C]([C][O])[O])[O];119.0733:[C]([C])([C][C]([C][O])[O])[O];120.0806:[C]([C][O])[C]([C]([C])[O])[O];129.0699:[C]1([C])[C][C]([C]([C][O])[N]1)[O];133.0653:[C]1([C][O])[C]([C]([C][N]1)[O])[O];148.0765:[C]([C][O])[C]([C]([C][C][O])[O])[O];189.1467:[C]([C][C]([C])[O])[C]1[C][C]([C]([C][O])[N]1)[O];233.1644:[C]([C][C]([C])[O])[C]([C])N1[C]([C][O])[C]([C]([C]1)[O])[O] 261.15762283600003 CNP0294506 C12H23NO5 69.0697:[C5H8]+H+;87.0442:[C4H7O2]+;91.0543:[C3H6NO2+2H]+H+;103.0541:[C4H6NO2+2H]+H+;104.058:[C4H8O3]+;106.0724:[C4H8O3+H]+H+;114.0915:[C6H10NO+H]+H+;117.0573:[C5H9O3]+;118.0661:[C5H9O3]+H+;119.0733:[C5H9O3+H]+H+;120.0806:[C5H9O3+2H]+H+;129.0699:[C6H10NO2]+H+;133.0653:[C5H9NO3+H]+H+;148.0765:[C6H11O4]+H+;189.1467:[C9H17NO3+H]+H+;233.1644:[C11H21NO4+H]+H+ UHFFFAOYSA AITZGXDKERIISX 167.63814902343358 69.0697_24.2;87.0442_12.0;91.0543_112.4;103.0541_249.8;104.058_18.2;106.0724_12.0;114.0915_77.4;117.0573_17.5;118.0661_17.7;119.0733_27.5;120.0806_999.0;129.0699_12.0;133.0653_10.7;148.0765_42.5;189.1467_82.4;233.1644_197.3 16 44 577 577_CNP0294506 0.9632703430635996 0.9111512383177384 InChI=1S/C16H23NS/c1-11(2)15(17-10-18)13-7-9-16(4)8-5-6-12(3)14(13)16/h13-14H,3,5-9H2,1-2,4H3 448.0;696.0;1469.0;653.0;1369.0;1269.0;1269.0;1244.0;1044.0;1244.0;1144.0;348.0 2 69.0697:[C]([C][C])[C]=[C];91.0543:[C]1[C][C][C][C]C1=[C];93.0703:[C]1[C][C][C][C]C1=[C];105.069:[C]1[C][C][C]([C])[C]C1=[C];106.0724:[C]1[C][C][C]([C])[C]C1=[C];113.0345:C([C])([C])=[C]N=C=S;114.0423:C([C])([C])=[C]N=C=S;119.0733:[C][C][C]C(=C([C])[C])N=[C];120.0806:[C][C][C]C(=C([C])[C])N=[C];121.0836:[C][C][C]C(=C([C])[C])N=[C];188.1434:[C]1[C][C]C2([C])[C][C][C]([C]2C1=[C])[C]=[C][C];189.1467:[C]([C])C1([C])[C][C][C]([C]1)C(=C([C])[C])N=[C] 261.155120736 CNP0318317 C16H23NS 69.0697:[C5H8]+H+;91.0543:[C7H9-2H]+;93.0703:[C7H9]+;105.069:[C8H11-2H]+;106.0724:[C8H11-H]+;113.0345:[C5H6NS]+H+;114.0423:[C5H6NS+H]+H+;119.0733:[C8H11N-2H]+;120.0806:[C8H11N-H]+;121.0836:[C8H11N]+;188.1434:[C14H20]+;189.1467:[C13H19N]+ UHFFFAOYSA VFUDZKKVUZCAQY 158.96130063809156 69.0697_24.2;91.0543_112.4;93.0703_32.5;105.069_50.0;106.0724_12.0;113.0345_84.9;114.0423_16.2;119.0733_27.5;120.0806_999.0;121.0836_134.9;188.1434_374.6;189.1467_82.4 12 44 577 577_CNP0318317 0.9337055190277744 0.9012863900175256 InChI=1S/C12H23NO5/c1-6(15)4-10(16)7-2-3-8-11(17)12(18)9(5-14)13(7)8/h6-12,14-18H,2-5H2,1H3 753.0;1001.0;1506.0;796.0;653.0;753.0;1101.0;1306.0;1306.0;1406.0;1506.0;1001.0;1406.0;1306.0;753.0;1363.0 2 87.0442:[C]([C][C]([C])[O])[O];91.0543:[C]([C][O])([C][O])[N];104.058:[C]([C][O])[C]([C][O])[O];106.0724:[C]([C][O])[C]([C][O])[O];114.0915:[C]1[C][C]([C]([C])[O])[N][C]1;117.0573:[C]([C][O])[C]([C]([C])[O])[O];118.0661:[C]([C][O])[C]([C]([C])[O])[O];119.0733:[C]([C][O])[C]([C]([C])[O])[O];120.0806:[C]([C][O])[C]([C]([C])[O])[O];129.0699:[C]1[C][C]([C][O])[N][C]1[C][O];130.0659:[C]([C])[C]([C]([C][C][O])[O])[O];132.0811:[C]([C])[C]([C]([C][C][O])[O])[O];133.0653:[C]1([C][O])[C]([C]([C][N]1)[O])[O];144.0816:[C]([C])[C][C]([C]([C][C][O])[O])[O];189.1467:[C]1[C][C]([C]([C][C]([C])[O])[O])[N][C]1[C][O];233.1644:[C]1[C][C]([C]([C][C]([C])[O])[O])N([C]1)[C]([C][O])[C][O] 261.15762283600003 CNP0247322 C12H23NO5 87.0442:[C4H7O2]+;91.0543:[C3H6NO2+2H]+H+;104.058:[C4H8O3]+;106.0724:[C4H8O3+H]+H+;114.0915:[C6H10NO+H]+H+;117.0573:[C5H9O3]+;118.0661:[C5H9O3]+H+;119.0733:[C5H9O3+H]+H+;120.0806:[C5H9O3+2H]+H+;129.0699:[C6H10NO2]+H+;130.0659:[C6H11O3-H]+;132.0811:[C6H11O3]+H+;133.0653:[C5H9NO3+H]+H+;144.0816:[C7H13O3-H]+;189.1467:[C9H17NO3+H]+H+;233.1644:[C11H21NO4+H]+H+ UHFFFAOYSA BWAQHMTWORTVIR 157.2402591134216 87.0442_12.0;91.0543_112.4;104.058_18.2;106.0724_12.0;114.0915_77.4;117.0573_17.5;118.0661_17.7;119.0733_27.5;120.0806_999.0;129.0699_12.0;130.0659_27.5;132.0811_15.5;133.0653_10.7;144.0816_14.0;189.1467_82.4;233.1644_197.3 16 44 577 577_CNP0247322 0.9322879116201884 0.8887691760468948 InChI=1S/C16H23NS/c1-11(2)13-7-9-16(4)8-5-6-12(3)14(16)15(13)17-10-18/h13-15H,1,3,5-9H2,2,4H3 696.0;1144.0;1469.0;653.0;1369.0;921.0;1269.0;1244.0;1044.0;1244.0;1144.0;1044.0 2 69.0697:C(=[C])([C])[C][C];91.0543:[C]1[C][C][C][C]C1=[C];93.0703:[C]1[C][C][C][C]C1=[C];105.069:[C]1[C][C][C]([C])[C]C1=[C];106.0724:[C]1[C][C][C]([C])[C]C1=[C];113.0345:[C][C][C][C]N=C=S;114.0423:[C][C][C][C]N=C=S;119.0733:[C][C][C](C(=[C])[C])[C]N=[C];120.0806:[C][C][C](C(=[C])[C])[C]N=[C];121.0836:[C][C][C](C(=[C])[C])[C]N=[C];188.1434:[C]1[C][C]C2([C])[C][C][C]([C]=[C])[C][C]2C1=[C];189.1467:[C]1[C][C]C2([C])[C][C][C][C]([C]2C1=[C])N=[C] 261.155120736 CNP0318337 C16H23NS 69.0697:[C5H8]+H+;91.0543:[C7H9-2H]+;93.0703:[C7H9]+;105.069:[C8H11-2H]+;106.0724:[C8H11-H]+;113.0345:[C5H6NS]+H+;114.0423:[C5H6NS+H]+H+;119.0733:[C8H11N-2H]+;120.0806:[C8H11N-H]+;121.0836:[C8H11N]+;188.1434:[C14H20]+;189.1467:[C13H18N]+H+ UHFFFAOYSA SHAQBLJCKSUCHA 155.05648047222647 69.0697_24.2;91.0543_112.4;93.0703_32.5;105.069_50.0;106.0724_12.0;113.0345_84.9;114.0423_16.2;119.0733_27.5;120.0806_999.0;121.0836_134.9;188.1434_374.6;189.1467_82.4 12 44 577 577_CNP0318337 0.9220612261432658 0.8218240151140016 InChI=1S/C16H23NS/c1-11(2)13-7-8-16(4,17-10-18)15-6-5-12(3)9-14(13)15/h9,11,15H,5-8H2,1-4H3 696.0;1408.0;1733.0;1060.0;653.0;1121.0;960.0;1244.0;1144.0;1044.0;1044.0;696.0;696.0;1144.0;1856.0;1773.0;1733.0 2 69.0697:[C][C]C([C])=[C];77.0378:[C]1[C][C]=[C][C][C]1;93.0703:[C]1[C]C([C])=[C][C][C]1;103.0541:[C]1[C]C([C])=[C]C(=[C])[C]1;104.058:[C]1[C]C([C])=[C]C(=[C])[C]1;105.069:[C]1[C]C([C])=[C]C(=[C])[C]1;106.0724:[C]1[C]C([C])=[C]C(=[C])[C]1;113.0345:[C]([C])[C]([C])N=C=S;114.0423:[C]([C])[C]([C])N=C=S;118.0661:[C]1[C]C([C])=[C]C(=[C][C])[C]1;129.0699:[C]([C])[C][C]([C])N=C=S;132.0811:[C]1[C]C([C])=[C][C][C]1[C]([C])[N];144.0816:[C]1[C]C([C])=[C][C][C]1[C]([C])N=[C];158.0943:[C]1[C]C([C])=[C][C][C]1C([C])([C])N=[C];170.1042:[C]([C][C][C]([C])[C])[C]([C])N=C=S;188.1434:[C]1[C]C([C])=[C]C2=C([C][C][C]([C])[C]12)[C][C];189.1467:[C]1[C]C([C])=[C]C2=[C][C][C]C([C])([C]12)N=[C] 261.155120736 CNP0278123 C16H23NS 69.0697:[C5H8]+H+;77.0378:[C6H6-H]+;93.0703:[C7H9]+;103.0541:[C8H9-2H]+;104.058:[C8H9-H]+;105.069:[C8H9]+;106.0724:[C8H9]+H+;113.0345:[C5H7NS]+;114.0423:[C5H7NS]+H+;118.0661:[C9H11-H]+;129.0699:[C6H8NS+2H]+H+;132.0811:[C9H12N-2H]+;144.0816:[C10H12N-2H]+;158.0943:[C11H14N-2H]+;170.1042:[C9H14NS+H]+H+;188.1434:[C14H20]+;189.1467:[C13H16N+2H]+H+ UHFFFAOYSA VAGDKFYBEMENDK 143.37709135899118 69.0697_24.2;77.0378_13.2;93.0703_32.5;103.0541_249.8;104.058_18.2;105.069_50.0;106.0724_12.0;113.0345_84.9;114.0423_16.2;118.0661_17.7;129.0699_12.0;132.0811_15.5;144.0816_14.0;158.0943_12.5;170.1042_32.5;188.1434_374.6;189.1467_82.4 17 44 577 577_CNP0278123 0.8875458150457822 0.8150688890069607 InChI=1S/C13H19N5O/c1-2-3-12-16-17-13(19-12)10-4-7-18(8-10)9-11-14-5-6-15-11/h5-6,10H,2-4,7-9H2,1H3,(H,14,15) 653.0;1936.0;896.0;896.0;1904.0;1834.0;2711.0;1226.0;1226.0;2682.0;1904.0;1673.0;1774.0;2052.0 2 79.0206:[c][c]n[c][C][N];85.0398:c1([C])nn[c]o1;86.0961:[C]1[C][C][C]N1[C];87.0442:[C]([C])c(n[n])o;106.0724:[C]1[C][C]([C]N1[C][c])[c];114.0915:[C]1[C][C]([C]N1[C])[c]o;121.0836:[C]1[C][C][C]N1[C][c]n[c];133.0653:[c][c]n[c][C]N1[C][C][C][C]1;148.0765:[c]1[c]nc([C]N([C])[C][C][c])n1;153.091:[C]([C])[C]c1nnc([C]([C])[C])o1;216.1375:[c]1[c]nc([C]N2[C][C][C]([C]2)[c]nn[c][C])n1;219.1731:[C]([C])[C][c]nn[c][C]1[C][C]N([C]1)[C][c]n[c];233.1644:[C]([C])[C][c]o[c][C]1[C][C]N([C]1)[C]c2n[c][c]n2;234.1694:[C]([C])[C][c]o[c][C]1[C][C]N([C]1)[C]c2n[c][c]n2 261.158960228 CNP0010695 C13H19N5O 79.0206:[C4H4N2-H]+;85.0398:[C3H2N2O+2H]+H+;86.0961:[C5H9N+2H]+H+;87.0442:[C3H4N2O+2H]+H+;106.0724:[C7H9N-H]+;114.0915:[C6H9NO+2H]+H+;121.0836:[C7H10N2-H]+;133.0653:[C8H11N2-2H]+;148.0765:[C8H10N3]+;153.091:[C8H12N2O]+H+;216.1375:[C11H14N5]+;219.1731:[C12H18N4]+H+;233.1644:[C13H19N3O]+;234.1694:[C13H19N3O]+H+ UHFFFAOYSA RCZGLSKHVXNRSR 142.19857830123348 79.0206_17.5;85.0398_102.4;86.0961_349.7;87.0442_12.0;106.0724_12.0;114.0915_77.4;121.0836_134.9;133.0653_10.7;148.0765_42.5;153.091_16.2;216.1375_89.9;219.1731_27.5;233.1644_197.3;234.1694_40.0 14 44 577 577_CNP0010695 0.8849058153886182 0.7458825967245942 InChI=1S/C13H19N5O/c1-9(2)18-5-4-10(7-18)12-15-16-13(19-12)11-6-14-8-17(11)3/h6,8-10H,4-5,7H2,1-3H3 1001.0;1661.0;2152.0;653.0;753.0;1700.0;2239.0;2711.0;1226.0;1226.0;2282.0 2 79.0206:c1([c]n[c]n1)-[c];85.0398:[C]([C])c(n[n])o;86.0961:[C]([C])[N][C]([C])[C];87.0991:[C]([C])[N][C]([C])[C];121.0836:[C]1[C][C]([C]N1[C][C])[c][n];148.0765:c1([c]n[c]n1[C])-[c]nn[c][C];153.091:[C]([C])([C])[N][C][C]c1nn[c]o1;216.1375:[C]([C])([C])[N][C][C][c]nn[c]-c1[c]n[c]n1[C];219.1731:[C]1[C][C]([C]N1[C]([C])[C])[c]nn[c]-[c]n([C])[c];233.1644:[C]1[C][C]([C]N1[C]([C])[C])[c]o[c]-c2[c]n[c]n2[C];234.1694:[C]1[C][C]([C]N1[C]([C])[C])[c]o[c]-c2[c]n[c]n2[C] 261.158960228 CNP0321888 C13H19N5O 79.0206:[C4H2N2]+H+;85.0398:[C3H3N2O+H]+H+;86.0961:[C5H11N]+H+;87.0991:[C5H11N+H]+H+;121.0836:[C7H11N2-2H]+;148.0765:[C7H6N4+H]+H+;153.091:[C7H10N3O]+H+;216.1375:[C11H15N5-H]+;219.1731:[C12H18N4]+H+;233.1644:[C13H19N3O]+;234.1694:[C13H19N3O]+H+ UHFFFAOYSA KHPPSUJXZQEZQW 130.12819684860256 79.0206_17.5;85.0398_102.4;86.0961_349.7;87.0991_12.0;121.0836_134.9;148.0765_42.5;153.091_16.2;216.1375_89.9;219.1731_27.5;233.1644_197.3;234.1694_40.0 11 44 577 577_CNP0321888 0.8473563049931041 1.0 InChI=1S/C18H31NO3/c1-4-5-6-7-8-9-10-11-12-13-15(20)16-17(21)14(2)19(3)18(16)22/h14,20H,4-13H2,1-3H3 348.0;448.0;348.0;796.0;708.0;348.0;853.0;1455.0;448.0;348.0;448.0;1244.0 2 57.0701:[C]([C])[C][C];71.0852:[C]([C])[C][C][C];83.0865:[C]([C])[C][C][C][C];85.102:[C]([C])[C][C][C][C];108.0524:[C]1([C])[C][C]C(N1[C])=O;137.0964:[C]([C])[C][C][C][C][C]C(=[C])[O];150.0633:[C]1([C])C(C(=[C][C])C(N1[C])=O)=O;151.0279:[C]1([C])C(C(=C([C])[O])C([N]1)=O)=O;181.0856:[C]([C])C(=C1C([C]([C])N([C])C1=O)=O)[O];182.0889:[C]([C])C(=C1C([C]([C])N([C])C1=O)=O)[O];209.1177:[C]([C])[C][C]C(=C1C([C]([C])N([C])C1=O)=O)[O];237.1486:[C]([C])[C][C][C][C]C(=C1C([C]([C])N([C])C1=O)=O)[O] 309.230393852 CNP0102999 C18H31NO3 57.0701:[C4H9]+;71.0852:[C5H11]+;83.0865:[C6H12-H]+;85.102:[C6H13]+;108.0524:[C6H7NO-H]+;137.0964:[C9H15O-2H]+;150.0633:[C8H8NO2]+;151.0279:[C7H7NO3-2H]+;181.0856:[C9H12NO3-H]+;182.0889:[C9H12NO3]+;209.1177:[C11H16NO3-H]+;237.1486:[C13H20NO3-H]+ UHFFFAOYSA CELZEZYUAVUZRU 184.24632954317983 57.0701_84.5;71.0852_99.9;83.0865_42.3;85.102_37.7;108.0524_107.6;137.0964_33.0;150.0633_107.6;151.0279_39.2;181.0856_622.5;182.0889_92.2;209.1177_107.6;237.1486_43.0 12 33 1100 1100_CNP0102999 0.9197786859116475 0.9717854928060542 InChI=1S/C18H31NO3/c1-5-6-7-8-9-10-11-12-13-14-18(22-17(4)21)15(2)19-16(3)20/h10-13,15,18H,5-9,14H2,1-4H3,(H,19,20) 348.0;448.0;348.0;696.0;348.0;896.0;896.0;1072.0;972.0;908.0;808.0;896.0;796.0;696.0 2 57.0701:[C]([C])[C][C];71.0852:[C]([C])[C][C][C];83.0865:[C]([C])[C][C][C]=[C];85.102:[C]([C])[C][C][C][C];89.06:C([C])(=O)O[C][C];150.0633:[C]([C])=[C][C]=[C][C][C]OC([C])=O;151.0974:[C]([C])=[C][C][C][C]([C])N=C([C])[O];152.1004:[C]([C])=[C][C][C][C]([C])N=C([C])[O];163.1106:[C](=[C])[C]=[C][C][C][C]([C])N=C([C])[O];164.1168:[C](=[C])[C]=[C][C][C][C]([C])N=C([C])[O];181.0856:[C](=[C])[C][C]([C]N=C([C])[O])OC([C])=O;182.0889:[C](=[C])[C][C]([C]N=C([C])[O])OC([C])=O;209.1177:[C](=[C])[C]=[C][C][C]([C]N=C([C])[O])OC([C])=O;237.1486:[C]([C])=[C][C]=[C][C][C]([C]([C])N=C([C])[O])OC([C])=O 309.230393852 CNP0256586 C18H31NO3 57.0701:[C4H9]+;71.0852:[C5H11]+;83.0865:[C6H10]+H+;85.102:[C6H13]+;89.06:[C4H6O2+2H]+H+;150.0633:[C9H12O2-2H]+;151.0974:[C9H14NO-H]+;152.1004:[C9H14NO]+;163.1106:[C10H15NO-2H]+;164.1168:[C10H15NO-H]+;181.0856:[C9H13NO3-2H]+;182.0889:[C9H13NO3-H]+;209.1177:[C11H15NO3]+;237.1486:[C13H20NO3-H]+ UHFFFAOYSA ZWXSLXKTWCAPAN 179.04791015282566 57.0701_84.5;71.0852_99.9;83.0865_42.3;85.102_37.7;89.06_71.5;150.0633_107.6;151.0974_99.9;152.1004_92.2;163.1106_84.5;164.1168_31.5;181.0856_622.5;182.0889_92.2;209.1177_107.6;237.1486_43.0 14 33 1100 1100_CNP0256586 0.9988037445670426 0.9501803658150284 InChI=1S/C18H31NO3/c1-4-5-6-9-12-16(20)13-10-7-8-11-14-17(21)19-15-18(2,3)22/h7-8,11,14,22H,4-6,9-10,12-13,15H2,1-3H3,(H,19,21) 348.0;448.0;348.0;896.0;348.0;796.0;696.0;696.0;1161.0;753.0;708.0;808.0;796.0;696.0;696.0 2 57.0701:[C]([C])[C][C];71.0852:[C]([C])[C][C][C];83.0865:[C](=[C][C][C])[C]=[C];85.102:[C]([C])[C][C][C][C];107.0493:[C](=[C][C][C][C]=O)[C]=[C];108.0524:[C](=[C][C][C][C]=O)[C]=[C];137.0964:[C](=[C][C][C]C([C][C])=O)[C]=[C];149.0596:[C](=[C][C][C]C([C])=O)[C]=[C][C][O];150.0633:[C](=[C][C][C][C]=O)[C]=[C]C(=[N])[O];151.0974:[C](=[C])[C]=[C][C]=N[C]C([C])([C])[O];152.1004:[C](=[C])[C]=[C][C]=N[C]C([C])([C])[O];163.1106:[C]([C])[C][C]C([C][C][C]=[C][C]=[C])=O;164.1168:[C]([C])[C][C]C([C][C][C]=[C][C]=[C])=O;209.1177:[C](=[C][C][C][C]=O)[C]=[C]C(=N[C][C]([C])[O])[O];237.1486:[C](=[C][C][C]C([C])=O)[C]=[C]C(=N[C]C([C])([C])[O])[O] 309.230393852 CNP0239701 C18H31NO3 57.0701:[C4H9]+;71.0852:[C5H11]+;83.0865:[C6H8+2H]+H+;85.102:[C6H13]+;107.0493:[C7H8O-H]+;108.0524:[C7H8O]+;137.0964:[C9H12O]+H+;149.0596:[C9H11O2-2H]+;150.0633:[C8H9NO2-H]+;151.0974:[C9H12NO]+H+;152.1004:[C9H12NO+H]+H+;163.1106:[C11H16O-H]+;164.1168:[C11H16O]+;209.1177:[C11H15NO3]+;237.1486:[C13H20NO3-H]+ UHFFFAOYSA FIGNHNKYVQYJHG 175.06724480541487 57.0701_84.5;71.0852_99.9;83.0865_42.3;85.102_37.7;107.0493_845.3;108.0524_107.6;137.0964_33.0;149.0596_391.9;150.0633_107.6;151.0974_99.9;152.1004_92.2;163.1106_84.5;164.1168_31.5;209.1177_107.6;237.1486_43.0 15 33 1100 1100_CNP0239701 0.8584182600649211 0.8174831699604755 InChI=1S/C18H31NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-17(20)19-16-14-15-22-18(16)21/h7-8,16H,2-6,9-15H2,1H3,(H,19,20) 348.0;448.0;348.0;696.0;348.0;1161.0;908.0;853.0;753.0;1244.0;1520.0;1244.0;1144.0 2 57.0701:[C]([C])[C][C];71.0852:[C]([C])[C][C][C];83.0865:[C]([C])[C][C][C]=[C];85.102:[C]([C])[C][C][C][C];137.0964:[C]([C])=[C][C][C][C][C][C][C][O];150.0633:[C]([C])[C][C]=N[C]1[C][C]OC1=O;151.0974:[C]([C])=[C][C][C][C][C][C]C(=[N])[O];152.1004:[C]([C])=[C][C][C][C][C][C]C(=[N])[O];164.1168:[C]([C])=[C][C][C][C][C][C]C(=N[C])[O];181.0856:[C]([C])[C][C][C][C]C(=N[C]C(=O)[O])[O];182.0889:[C]([C])[C][C][C]C(=N[C]C(=O)O[C])[O];209.1177:[C](=[C])[C][C][C][C][C]C(=N[C]C(=O)O[C])[O];237.1486:[C]([C])=[C][C][C][C][C][C]C(=N[C]1[C][C]OC1=O)[O] 309.230393852 CNP0300101 C18H31NO3 57.0701:[C4H9]+;71.0852:[C5H11]+;83.0865:[C6H10]+H+;85.102:[C6H13]+;137.0964:[C9H15O-2H]+;150.0633:[C8H10NO2-2H]+;151.0974:[C9H15NO-2H]+;152.1004:[C9H15NO-H]+;164.1168:[C10H16NO-2H]+;181.0856:[C9H13NO3-2H]+;182.0889:[C9H14NO3-2H]+;209.1177:[C11H16NO3-H]+;237.1486:[C13H20NO3-H]+ UHFFFAOYSA CAUQHAIJBWAQIL 150.61827352854107 57.0701_84.5;71.0852_99.9;83.0865_42.3;85.102_37.7;137.0964_33.0;150.0633_107.6;151.0974_99.9;152.1004_92.2;164.1168_31.5;181.0856_622.5;182.0889_92.2;209.1177_107.6;237.1486_43.0 13 33 1100 1100_CNP0300101 0.8082671779628792 0.7648812667489082 InChI=1S/C18H31NO3/c1-5-6-7-8-9-10-11-12-13-14-18(22-17(4)21)15(2)19-16(3)20/h5,12-13,15,18H,1,6-11,14H2,2-4H3,(H,19,20) 448.0;896.0;448.0;348.0;448.0;908.0;896.0;808.0;896.0;796.0;896.0 2 57.0701:[C](=[C])[C][C];71.0852:[C](=[C])[C][C][C];83.0865:[C](=[C])[C][C][C][C];85.102:[C](=[C])[C][C][C][C];89.06:C([C])(=O)O[C][C];151.0974:[C]([C])=[C][C][C][C]([C])N=C([C])[O];152.1004:[C]([C])=[C][C][C][C]([C])N=C([C])[O];181.0856:[C](=[C])[C][C]([C]N=C([C])[O])OC([C])=O;182.0889:[C](=[C])[C][C]([C]N=C([C])[O])OC([C])=O;209.1177:[C]([C])[C]=[C][C][C]([C]N=C([C])[O])OC([C])=O;237.1486:[C]([C])[C][C][C]=[C][C][C]([C]N=C([C])[O])OC([C])=O 309.230393852 CNP0018826 C18H31NO3 57.0701:[C4H7+H]+H+;71.0852:[C5H9+H]+H+;83.0865:[C6H11]+;85.102:[C6H11+H]+H+;89.06:[C4H6O2+2H]+H+;151.0974:[C9H15NO-2H]+;152.1004:[C9H15NO-H]+;181.0856:[C9H13NO3-2H]+;182.0889:[C9H13NO3-H]+;209.1177:[C11H17NO3-2H]+;237.1486:[C13H21NO3-2H]+ UHFFFAOYSA SQWBEAPIEXCZOT 140.92656593482417 57.0701_84.5;71.0852_99.9;83.0865_42.3;85.102_37.7;89.06_71.5;151.0974_99.9;152.1004_92.2;181.0856_622.5;182.0889_92.2;209.1177_107.6;237.1486_43.0 11 33 1100 1100_CNP0018826 0.9563675114429236 0.7296769585520174 InChI=1S/C18H31NO3/c1-14(2)7-8-18(10-12-22-17(3,4)13-18)9-11-19-15(20)5-6-16(19)21/h14H,5-13H2,1-4H3 348.0;448.0;348.0;1044.0;1244.0;1144.0;1158.0;1291.0;1156.0;1056.0;1144.0 2 57.0701:[C]([C])([C])[C];71.0852:[C][C][C]([C])[C];83.0865:[C]([C][C]([C])[C])[C];85.102:[C]([C][C]([C])[C])[C];108.0524:[C]1[C][C]N([C][C])C1=O;150.0633:[C]1[C]C(N([C][C][C][C])C1=O)=O;152.1004:[C]([C][C]1[C][C]OC([C])([C])[C]1)[N];181.0856:[C]1[C]C(N([C][C][C][C][C][O])C1=O)=O;182.0889:[C]1[C]C(N([C][C][C][C][C][O])C1=O)=O;209.1177:[C]([C][C]1[C][C]OC([C])([C])[C]1)N([C]=O)[C]=O;237.1486:[C]1[C]C(N([C][C][C]2[C][C]OC([C])([C])[C]2)C1=O)=O 309.230393852 CNP0361168 C18H31NO3 57.0701:[C4H9]+;71.0852:[C5H11]+;83.0865:[C6H11]+;85.102:[C6H11+H]+H+;108.0524:[C6H8NO-2H]+;150.0633:[C8H10NO2-2H]+;152.1004:[C9H16NO-2H]+;181.0856:[C9H12NO3-H]+;182.0889:[C9H12NO3]+;209.1177:[C11H16NO3-H]+;237.1486:[C13H20NO3-H]+ UHFFFAOYSA CEHGAKFXTIQVPW 134.44030136544018 57.0701_84.5;71.0852_99.9;83.0865_42.3;85.102_37.7;108.0524_107.6;150.0633_107.6;152.1004_92.2;181.0856_622.5;182.0889_92.2;209.1177_107.6;237.1486_43.0 11 33 1100 1100_CNP0361168 1.0 0.6784464025718078 InChI=1S/C18H31NO3/c1-15-18(22)13-12-16(19-15)9-5-2-3-6-10-17(21)11-7-4-8-14-20/h12-13,17,20-22H,2-11,14H2,1H3 696.0;696.0;796.0;696.0;1674.0;348.0;708.0;1573.0;896.0;348.0;448.0;448.0;348.0;896.0 2 57.0701:[C]([C])[C][C];71.0852:[C]([C][C])[C][C];83.0865:[C]([C][C][C])[C][C];85.102:[C]([C][C][C])[C][C];107.0493:[c]([c][c][C])c([c][C])[O];108.0524:[c]1[c][c]nc([C])c1[O];133.0873:[C]([C])[C]c1[c][c][c]c([C])n1;137.0964:[C]([C][C][C][c][c][c][c][O])[C];147.0791:[C][C][C][C]c1[c][c]c([c]n1)[O];151.0974:[C]([C])[C]c1[c][c]c(c([C])n1)[O];152.1004:[C]([C])[C]c1[c][c]c(c([C])n1)[O];163.1106:[C][C][C][C]c1[c][c]c(c([C])n1)[O];164.1168:[C][C][C][C]c1[c][c]c(c([C])n1)[O];175.1098:[C]([C][C][C]c1[c][c]c([c]n1)[O])[C][C] 309.230393852 CNP0129718 C18H31NO3 57.0701:[C4H8]+H+;71.0852:[C5H10]+H+;83.0865:[C6H12-H]+;85.102:[C6H12]+H+;107.0493:[C7H8O-H]+;108.0524:[C6H6NO]+;133.0873:[C9H10N]+H+;137.0964:[C9H13O]+;147.0791:[C9H11NO-2H]+;151.0974:[C9H12NO]+H+;152.1004:[C9H12NO+H]+H+;163.1106:[C10H14NO-H]+;164.1168:[C10H14NO]+;175.1098:[C11H15NO-2H]+ UHFFFAOYSA NVCDYIVRRNILOL 125.00125946563014 57.0701_84.5;71.0852_99.9;83.0865_42.3;85.102_37.7;107.0493_845.3;108.0524_107.6;133.0873_55.3;137.0964_33.0;147.0791_73.8;151.0974_99.9;152.1004_92.2;163.1106_84.5;164.1168_31.5;175.1098_36.1 14 33 1100 1100_CNP0129718 0.6624864123618734 0.6784464025718078 InChI=1S/C18H31NO3/c1-15-18(22)13-12-16(19-15)9-5-3-2-4-6-10-17(21)11-7-8-14-20/h12-13,17,20-22H,2-11,14H2,1H3 696.0;696.0;796.0;696.0;1674.0;348.0;708.0;1573.0;896.0;348.0;448.0;448.0;348.0;896.0 2 57.0701:[C]([C])[C][C];71.0852:[C][C][C][C][C];83.0865:[C]([C][C][C][C])[C];85.102:[C]([C][C][C][C])[C];107.0493:[c]([c][c][C])c([c][C])[O];108.0524:[c]1[c][c]nc([C])c1[O];133.0873:[C]([C])[C]c1[c][c][c]c([C])n1;137.0964:[C]([C][C])[C][C][c][c][c][c][O];147.0791:[C]([C])[C][C]c1[c][c]c([c]n1)[O];151.0974:[C]([C])[C]c1[c][c]c(c([C])n1)[O];152.1004:[C]([C])[C]c1[c][c]c(c([C])n1)[O];163.1106:[C]([C])[C][C]c1[c][c]c(c([C])n1)[O];164.1168:[C]([C])[C][C]c1[c][c]c(c([C])n1)[O];175.1098:[C]([C][C][C])[C][C]c1[c][c]c([c]n1)[O] 309.230393852 CNP0364807 C18H31NO3 57.0701:[C4H8]+H+;71.0852:[C5H10]+H+;83.0865:[C6H12-H]+;85.102:[C6H12]+H+;107.0493:[C7H8O-H]+;108.0524:[C6H6NO]+;133.0873:[C9H10N]+H+;137.0964:[C9H13O]+;147.0791:[C9H11NO-2H]+;151.0974:[C9H12NO]+H+;152.1004:[C9H12NO+H]+H+;163.1106:[C10H14NO-H]+;164.1168:[C10H14NO]+;175.1098:[C11H15NO-2H]+ UHFFFAOYSA RLBAFDJXAXIJCH 125.00125946563014 57.0701_84.5;71.0852_99.9;83.0865_42.3;85.102_37.7;107.0493_845.3;108.0524_107.6;133.0873_55.3;137.0964_33.0;147.0791_73.8;151.0974_99.9;152.1004_92.2;163.1106_84.5;164.1168_31.5;175.1098_36.1 14 33 1100 1100_CNP0364807 0.6625516534984924 0.4292546489064532 InChI=1S/C18H31NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-17(20)19-16-14-15-22-18(16)21/h5-6,16H,2-4,7-15H2,1H3,(H,19,20) 348.0;1144.0;612.0;348.0;908.0;448.0;1117.0;1244.0;1520.0 2 57.0701:[C]([C])[C][C];71.0852:[C]([C])[C][C][C];83.0865:[C]([C])[C][C][C]=[C];85.102:[C]([C])[C][C][C]=[C];150.0633:[C]([C])[C][C]=N[C]1[C][C]OC1=O;152.1004:[C]([C])[C][C][C][C][C][C]C(=[N])[O];182.0889:[C]([C])[C][C][C]C(=N[C]C(=O)O[C])[O];209.1177:[C]([C])[C][C][C][C][C][C]C(=N[C]C(=O)[O])[O];237.1486:[C](=[C])[C][C][C][C][C][C][C]C(=N[C]C(=O)O[C])[O] 309.230393852 CNP0195844 C18H31NO3 57.0701:[C4H9]+;71.0852:[C5H10]+H+;83.0865:[C6H11]+;85.102:[C6H11+H]+H+;150.0633:[C8H10NO2-2H]+;152.1004:[C9H16NO-2H]+;182.0889:[C9H14NO3-2H]+;209.1177:[C11H17NO3-2H]+;237.1486:[C13H20NO3-H]+ UHFFFAOYSA CNVCBUGVTPVVJB 79.08859350036033 57.0701_84.5;71.0852_99.9;83.0865_42.3;85.102_37.7;150.0633_107.6;152.1004_92.2;182.0889_92.2;209.1177_107.6;237.1486_43.0 9 33 1100 1100_CNP0195844 0.5835673535298997 0.3666983920860419 InChI=1S/C18H31NO3/c1-13-9-17(3)10-14(2)18(13,12-22-17)11-21-16(20)19-15-7-5-4-6-8-15/h13-15H,4-12H2,1-3H3,(H,19,20) 696.0;1144.0;696.0;305.0;405.0;1201.0;796.0;853.0 2 57.0701:[C][C][C][C];71.0852:[C]([C][C][C])[C];83.0865:[C]1[C][C][C][C][C]1;85.102:[C]1[C][C][C][C][C]1;137.0964:[C]1[C]C2([C])[C][C]([C])[C]1[C]O2;182.0889:[C]1([C])[C][C]([C])O[C][C]1[C]OC(=[N])[O];209.1177:[C]1[C]C2([C])[C][C]([C])C1([C]OC(=[N])[O])[C]O2;237.1486:[C]1[C]C2([C])[C][C]([C])C1([C]OC(=N[C][C])[O])[C]O2 309.230393852 CNP0290771 C18H31NO3 57.0701:[C4H8]+H+;71.0852:[C5H10]+H+;83.0865:[C6H11]+;85.102:[C6H11+H]+H+;137.0964:[C9H14O-H]+;182.0889:[C9H14NO3-2H]+;209.1177:[C11H17NO3-2H]+;237.1486:[C13H20NO3-H]+ UHFFFAOYSA ZMDXDZFDQRGJIR 67.56283279123905 57.0701_84.5;71.0852_99.9;83.0865_42.3;85.102_37.7;137.0964_33.0;182.0889_92.2;209.1177_107.6;237.1486_43.0 8 33 1100 1100_CNP0290771 0.5149907426326384 0.352872001031333 InChI=1S/C21H29N2/c1-22-19(14-12-18-7-5-6-8-21(18)22)13-9-17-10-15-20(16-11-17)23(2,3)4/h5-8,10-11,15-16,19H,9,12-14H2,1-4H3/q+1 710.0;1101.0;1101.0;1977.0;653.0;1058.0;653.0;1729.0;1629.0 2 57.0701:[C]([C])[C][C];71.0852:[C]([C])[C][C][C];83.0865:[C]([C][c])[C][C][C];91.0552:[c]1[c][c]c([C])[c][c]1;119.0869:[c]1[c][c]c([C][C][C])[c][c]1;133.0873:[c]1[c][c]c([C][C])c([c]1)[N][C];182.0889:[c]1[c][c]c2[C][C][C]([C][C][c][c])[N]c2[c]1;209.1177:[c]1[c][c]c2[C][C][C]([C][C]c([c])[c][c])[N]c2[c]1;237.1486:[c]1[c][c]c2[C][C][C]([C][C]c3[c][c][c][c][c]3)[N]c2[c]1 309.23252534809 CNP0170142 C21H29N2+ 57.0701:[C4H7+H]+H+;71.0852:[C5H9+H]+H+;83.0865:[C6H9+H]+H+;91.0552:[C7H6]+H+;119.0869:[C9H9+H]+H+;133.0873:[C9H11N]+;182.0889:[C13H14N-2H]+;209.1177:[C15H16N-H]+;237.1486:[C17H17N+H]+H+ UHFFFAOYSA LORUANLEMKRMSP 65.01537098858027 57.0701_84.5;71.0852_99.9;83.0865_42.3;91.0552_31.5;119.0869_32.3;133.0873_55.3;182.0889_92.2;209.1177_107.6;237.1486_43.0 9 33 1100 1100_CNP0170142 0.49136767984496266 1.0 InChI=1S/C15H12O5/c1-7-3-8-4-9-5-10(19-2)6-11(16)12(9)14(17)13(8)15(18)20-7/h3-6,16-17H,1-2H3/p+1 1684.0;1324.0;1156.0;1256.0;2032.0;808.0;708.0;708.0 2 79.0209:c([c])([c][c])O[C];101.0595:c([c])([c][c][O+])O[C];216.0819:[c][c]c1[c]c2[c]c([c]c(c2c([c]1)[O])[O+])O[C];217.0881:[c][c]c1[c]c2[c]c([c]c(c2c([c]1)[O])[O+])O[C];218.0919:[c]([C])[c][c][c]c(c1[c][c]c([c]c1[O+])O[C])[O];244.0767:c([C])([c]c1[c]c2[c]c([c]c(c2c([c]1)[O])[O+])O[C])o;245.0804:c([C])([c]c1[c]c2[c]c([c]c(c2c([c]1)[O])[O+])O[C])o;246.091:c([C])([c]c1[c]c2[c]c([c]c(c2c([c]1)[O])[O+])O[C])o 273.07574993609 CNP0093785 C15H13O5+ 79.0209:[C5H4O-H]+;101.0595:[C5H7O2+H]+H+;216.0819:[C13H10O3+H]+H+;217.0881:[C13H10O3+2H]+H+;218.0919:[C13H12O3+H]+H+;244.0767:[C14H13O4-H]+;245.0804:[C14H13O4]+;246.091:[C14H13O4]+H+ UHFFFAOYSA WEHXAEGTVPWKDY 316.76336153046026 79.0209_73.3;101.0595_69.9;216.0819_199.8;217.0881_999.0;218.0919_158.2;244.0767_129.9;245.0804_83.3;246.091_299.7 8 15 589 589_CNP0093785 0.9959406267094356 0.9906715121881152 InChI=1S/C13H11N3O4/c14-11-9(18)5-7(12(19)10(11)13(15)20)16-6-3-1-2-4-8(6)17/h1-5,16-17H,14H2,(H2,15,20) 1629.0;1539.0;1291.0;1520.0;1803.0;796.0;696.0;696.0 2 79.0209:[c]([c])c([c][c])[O];147.0655:[c]1[c][c]c(c([c]1)[O])[N]C(=[C])[C];216.0819:[c]1[c][c]c(c([c]1)[O])[N]C2=[C][C]C(=[C]C2=O)[N];217.0881:[c]1[c][c]c([c][c]1)[N][C]C(C(=[C][N])C(=[N])[O])=O;218.0919:[c]1[c][c]c(c([c]1)[O])[N][C][C]C(=[C][N])C(=[N])[O];244.0767:[c]1[c][c]c(c([c]1)[O])[N]C(=[C])C(C(=[C][N])C(=[N])[O])=O;245.0804:[c]1[c][c]c(c([c]1)[O])[N]C(=[C])C(C(=[C][N])C(=[N])[O])=O;246.091:[c]1[c][c]c(c([c]1)[O])[N]C(=[C])C(C(=[C][N])C(=[N])[O])=O 273.074955832 CNP0151230 C13H11N3O4 79.0209:[C5H4O-H]+;147.0655:[C9H7NO+H]+H+;216.0819:[C12H9N2O2+2H]+H+;217.0881:[C11H8N3O2+2H]+H+;218.0919:[C11H10N3O2+H]+H+;244.0767:[C12H11N3O3-H]+;245.0804:[C12H11N3O3]+;246.091:[C12H11N3O3]+H+ UHFFFAOYSA PAYLFJFRBIHGBV 313.8084383731717 79.0209_73.3;147.0655_73.3;216.0819_199.8;217.0881_999.0;218.0919_158.2;244.0767_129.9;245.0804_83.3;246.091_299.7 8 15 589 589_CNP0151230 0.9832510180695199 0.9866519139391412 InChI=1S/C12H16ClNO4/c1-16-10-7-9(14)8(12(15)17-2)6-11(10)18-5-3-4-13/h6-7H,3-5,14H2,1-2H3 460.0;1672.0;360.0;1291.0;448.0;2167.0;1203.0;1303.0;2067.0 2 79.0209:[C]([C][C])Cl;101.0595:[C]([C])O[c][c]O[C];197.0774:c1([c]c(c([c]c1[N])O[C])[O])C(=O)O[C];197.115:c1([c]c(c([c]c1[N])O[C])O[C])[C]O[C];216.0819:[C]([C][C]Oc1[c][c]c([c]c1O[C])[N])Cl;217.0881:[C]([C][C]O[c][c]c(c([c])[N])[C]O[C])Cl;244.0767:[C]([C][C]Oc1[c]c(c([c]c1[O])[N])[C]O[C])Cl;245.0804:[C]([C][C]Oc1[c]c(c([c]c1[O])[N])[C]O[C])Cl;246.091:[C]([C][C]O[c]c([c]c([c][C]O[C])[N])O[C])Cl 273.076785672 CNP0039289 C12H16ClNO4 79.0209:[C3H6Cl+H]+H+;101.0595:[C5H7O2+H]+H+;197.0774:[C9H10NO4]+H+;197.115:[C10H12NO3+2H]+H+;216.0819:[C10H13ClNO2+H]+H+;217.0881:[C10H13ClNO2+2H]+H+;244.0767:[C11H13ClNO3+H]+H+;245.0804:[C11H13ClNO3+2H]+H+;246.091:[C11H15ClNO3+H]+H+ UHFFFAOYSA MMBSMYNVNCVFFZ 312.5351769198247 79.0209_73.3;101.0595_69.9;197.0774_156.5;197.115_88.2;216.0819_199.8;217.0881_999.0;244.0767_129.9;245.0804_83.3;246.091_299.7 9 15 589 589_CNP0039289 1.0 0.986277022062973 InChI=1S/C13H11N3O4/c14-11-9(18)5-7(12(19)10(11)13(15)20)16-6-3-1-2-4-8(6)17/h1-5,14,16-17,19H,(H2,15,20) 1629.0;1539.0;1291.0;1520.0;2020.0;796.0;696.0;696.0 2 79.0209:[c]([c])c([c][c])[O];147.0655:[c]1[c][c]c(c([c]1)[O])[N][C]=[C][C];216.0819:[c]1[c][c]c(c([c]1)[O])[N]C2=[C][C]C([C]=C2[O])=[N];217.0881:[c]1[c][c]c([c][c]1)[N][C]C(=C([C]=[N])C(=[N])[O])[O];218.0919:[c]([c][c][c][N]C(=[C])C(=C([C]=[N])C(=[N])[O])[O])[c];244.0767:[c]1[c][c]c(c([c]1)[O])[N]C(=[C])C(=C([C]=[N])C(=[N])[O])[O];245.0804:[c]1[c][c]c(c([c]1)[O])[N]C(=[C])C(=C([C]=[N])C(=[N])[O])[O];246.091:[c]1[c][c]c(c([c]1)[O])[N]C(=[C])C(=C([C]=[N])C(=[N])[O])[O] 273.074955832 CNP0074012 C13H11N3O4 79.0209:[C5H4O-H]+;147.0655:[C9H7NO+H]+H+;216.0819:[C12H9N2O2+2H]+H+;217.0881:[C11H8N3O2+2H]+H+;218.0919:[C11H10N3O2+H]+H+;244.0767:[C12H11N3O3-H]+;245.0804:[C12H11N3O3]+;246.091:[C12H11N3O3]+H+ UHFFFAOYSA SEONSXGJDVCLRR 312.4164249089192 79.0209_73.3;147.0655_73.3;216.0819_199.8;217.0881_999.0;218.0919_158.2;244.0767_129.9;245.0804_83.3;246.091_299.7 8 15 589 589_CNP0074012 0.9799408503823253 0.9122296275644692 InChI=1S/C15H14O5/c16-11-6-9(7-12(17)8-11)4-5-10-2-1-3-13(18)14(10)15(19)20/h1-3,6-8,16-18H,4-5H2,(H,19,20)/p-1 1572.0;2448.0;1224.0;1224.0;1324.0;1224.0;1224.0;1224.0 2 79.0209:[c]([c]c([c])[O-])[c];105.0694:[c]([c][c])[c][C][C][c][c];216.0819:[c]([c][c][c][O])[c][C][C]c1[c]c([c]c([c]1)[O])[O-];217.0881:[c]([c][c][c][O])[c][C][C]c1[c]c([c]c([c]1)[O])[O-];218.0919:[c]([c][c][c][O])[c][C][C]c1[c]c([c]c([c]1)[O])[O-];244.0767:[c]1[c][c]c(c(c1[C][C]c([c]c([c])[O-])[c])C(=O)[O])[O];245.0804:[c]1[c][c]c(c(c1[C][C]c([c])[c]c([c])[O])C(=O)[O])[O];246.091:[c]1[c][c]c(c(c1[C][C]c([c])[c]c([c])[O])C(=O)[O])[O] 273.07684709591 CNP0024240 C15H13O5- 79.0209:[C5H3O]+;105.0694:[C8H8]+H+;216.0819:[C13H12O3]+;217.0881:[C13H12O3]+H+;218.0919:[C13H12O3+H]+H+;244.0767:[C14H12O4]+;245.0804:[C14H13O4]+;246.091:[C14H13O4]+H+ UHFFFAOYSA CZTBGRKXVDSLDP 288.9609233150011 79.0209_73.3;105.0694_68.3;216.0819_199.8;217.0881_999.0;218.0919_158.2;244.0767_129.9;245.0804_83.3;246.091_299.7 8 15 589 589_CNP0024240 0.9515629270923718 0.9085537167732924 InChI=1S/C15H12O5/c1-7-3-10(16)14-12(20-7)5-8-4-9(19-2)6-11(17)13(8)15(14)18/h3-6,17-18H,1-2H3/p+1 1684.0;1520.0;2020.0;2120.0;696.0;696.0;796.0 2 79.0209:c([c])([c][c])O[C];216.0819:[c]([C])oc1[c]c2[c]c([c][c]c2c([c]1)[O])O[C];217.0881:c([C])([c])oc([c]c1[c]c([c]c([c]1)[O])O[C])[c];218.0919:c([C])([c])oc([c]c1[c]c([c]c([c]1)[O])O[C])[c];244.0767:c([C])([c])oc1[c]c2[c]c([c]c(c2c([c]1)[O])[O])O[C];245.0804:c([C])([c])oc1[c]c2[c]c([c]c(c2c([c]1)[O])[O])O[C];246.091:c([C])([c])oc1[c]c2[c]c([c]c(c2c([c]1)[O])[O])O[C] 273.07574993609 CNP0094645 C15H13O5+ 79.0209:[C5H4O-H]+;216.0819:[C13H9O3+2H]+H+;217.0881:[C13H11O3+H]+H+;218.0919:[C13H11O3+2H]+H+;244.0767:[C14H12O4]+;245.0804:[C14H12O4]+H+;246.091:[C14H12O4+H]+H+ UHFFFAOYSA FPNKCZKRICBAKG 287.7965294561018 79.0209_73.3;216.0819_199.8;217.0881_999.0;218.0919_158.2;244.0767_129.9;245.0804_83.3;246.091_299.7 7 15 589 589_CNP0094645 0.9487533056914048 0.8851604396254036 InChI=1S/C13H11N3O4/c1-9-2-7-12(20-9)8-14-15-13(17)10-3-5-11(6-4-10)16(18)19/h2-8H,1H3,(H,15,17) 961.0;653.0;1584.0;1224.0;1324.0;1055.0;1155.0;1931.0 2 79.0209:[c]1[c][c]oc1[C];147.0655:[c]1[c]c([c][c][c]1)C(=NN=[C])[O];197.0774:[c][c]c([c][c])[C]=NN=[C]c1[c][c]c([C])o1;216.0819:[c][c]c([c][c])C(=NN=[C]c1[c][c]c([C])o1)[O];217.0881:[c][c]c([c][c])C(=NN=[C]c1[c][c]c([C])o1)[O];244.0767:[c]1[c]c([c][c]c1N=O)C(=NN=[C]c2[c][c][c]o2)[O];245.0804:[c]1[c]c([c][c]c1N=O)C(=NN=[C]c2[c][c][c]o2)[O];246.091:[c]([c][c]C(=NN=[C]c1[c][c]c([C])o1)[O])c([c])N=O 273.074955832 CNP0183876 C13H11N3O4 79.0209:[C5H3O]+;147.0655:[C8H6N2O]+H+;197.0774:[C12H9N2O]+;216.0819:[C12H11N2O2]+H+;217.0881:[C12H11N2O2+H]+H+;244.0767:[C12H8N3O3+H]+H+;245.0804:[C12H8N3O3+2H]+H+;246.091:[C12H10N3O3+H]+H+ UHFFFAOYSA OWRWPLCFGCOANL 280.38639634952284 79.0209_73.3;147.0655_73.3;197.0774_156.5;216.0819_199.8;217.0881_999.0;244.0767_129.9;245.0804_83.3;246.091_299.7 8 15 589 589_CNP0183876 0.9250280567465947 0.8851604396254036 InChI=1S/C13H11N3O4/c1-9-5-6-12(20-9)8-14-15-13(17)10-3-2-4-11(7-10)16(18)19/h2-8H,1H3,(H,15,17) 961.0;653.0;1584.0;1224.0;1324.0;1055.0;1155.0;1931.0 2 79.0209:[c]1[c][c]oc1[C];147.0655:[c]1[c][c][c][c]c1C(=NN=[C])[O];197.0774:[c]([c][c])c([c])[C]=NN=[C]c1[c][c]c([C])o1;216.0819:[c]([c][c])c([c])C(=NN=[C]c1[c][c]c([C])o1)[O];217.0881:[c]([c][c])c([c])C(=NN=[C]c1[c][c]c([C])o1)[O];244.0767:[c]1[c][c]c([c]c1C(=NN=[C]c2[c][c][c]o2)[O])N=O;245.0804:[c]1[c][c]c([c]c1C(=NN=[C]c2[c][c][c]o2)[O])N=O;246.091:[c]1[c]c([C])oc1[C]=NN=C(c([c])[c]c([c])N=O)[O] 273.074955832 CNP0271228 C13H11N3O4 79.0209:[C5H3O]+;147.0655:[C8H6N2O]+H+;197.0774:[C12H9N2O]+;216.0819:[C12H11N2O2]+H+;217.0881:[C12H11N2O2+H]+H+;244.0767:[C12H8N3O3+H]+H+;245.0804:[C12H8N3O3+2H]+H+;246.091:[C12H10N3O3+H]+H+ UHFFFAOYSA WTHMGDOMJYNSBG 280.38639634952284 79.0209_73.3;147.0655_73.3;197.0774_156.5;216.0819_199.8;217.0881_999.0;244.0767_129.9;245.0804_83.3;246.091_299.7 8 15 589 589_CNP0271228 0.9250042535786372 0.8527397325750444 InChI=1S/C13H11N3O4/c1-9-2-4-10(5-3-9)14-12-7-6-11(15(17)18)8-13(12)16(19)20/h2-8,14H,1H3 1324.0;2031.0;1224.0;1324.0;1055.0;1155.0;1931.0 2 130.0645:[c]1[c]c([C])[c][c]c1[N][c][c];197.0774:[c]1[c]c([C])[c][c]c1[N]c([c][c])c([c])N=O;216.0819:[c]1[c]c([C])[c][c]c1[N]c([c][c])c([c])N(=O)=O;217.0881:[c]1[c]c([C])[c][c]c1[N]c([c][c])c([c])N(=O)=O;244.0767:[c]1[c][c][c][c]c1[N]c2[c][c]c([c]c2N(=O)=O)N=O;245.0804:[c]1[c][c][c][c]c1[N]c2[c][c]c([c]c2N(=O)=O)N=O;246.091:[c]([c][c][C])c([c])[N]c1[c][c]c([c]c1N(=O)=O)N=O 273.074955832 CNP0057007 C13H11N3O4 130.0645:[C9H9N-H]+;197.0774:[C12H11N2O-2H]+;216.0819:[C12H11N2O2]+H+;217.0881:[C12H11N2O2+H]+H+;244.0767:[C12H8N3O3+H]+H+;245.0804:[C12H8N3O3+2H]+H+;246.091:[C12H10N3O3+H]+H+ UHFFFAOYSA RNXMAPTUJXBOFX 270.1167042010568 130.0645_99.9;197.0774_156.5;216.0819_199.8;217.0881_999.0;244.0767_129.9;245.0804_83.3;246.091_299.7 7 15 589 589_CNP0057007 0.9064980522663842 0.8407782477780986 InChI=1S/C10H15N3O4S/c11-7-3-4-8-12-18(16,17)10-6-2-1-5-9(10)13(14)15/h1-2,5-6,12H,3-4,7-8,11H2 1746.0;1946.0;1224.0;1324.0;1027.0;1746.0;1846.0 2 147.0655:[C]([C][C][N])[C][N]S([c])=O;197.0774:[c]([c][c])[c][c]S([N][C][C][C][C][N])=O;216.0819:[c]([c][c])[c][c]S([N][C][C][C][C][N])(=O)=O;217.0881:[c]([c][c])[c][c]S([N][C][C][C][C][N])(=O)=O;244.0767:[c]1[c][c]c(c([c]1)S([N][C][C][C][C])=O)N(=O)=O;245.0804:[C]([C][C][N])[C][N]S(c([c][c])c([c])N(=O)=O)=O;246.091:[C]([C][C][N])[C][N]S(c([c][c])c([c])N(=O)=O)=O 273.07832696 CNP0138712 C10H15N3O4S 147.0655:[C5H11N2OS]+;197.0774:[C9H15N2OS-2H]+;216.0819:[C9H15N2O2S]+H+;217.0881:[C9H15N2O2S+H]+H+;244.0767:[C10H13N2O3S+2H]+H+;245.0804:[C9H14N3O3S]+H+;246.091:[C9H14N3O3S+H]+H+ UHFFFAOYSA NEIRGPMZEKSCSV 266.3277440678808 147.0655_73.3;197.0774_156.5;216.0819_199.8;217.0881_999.0;244.0767_129.9;245.0804_83.3;246.091_299.7 7 15 589 589_CNP0138712 0.8962671220514034 0.7674050328050818 InChI=1S/C11H16NO5P/c12-11(10(13)14,6-7-18(15,16)17)8-9-4-2-1-3-5-9/h1-5H,6-8,12H2,(H,13,14)(H2,15,16,17) 896.0;708.0;1672.0;1772.0;1049.0;1759.0;1868.0 2 130.0645:[c]1[c][c][c]c([c]1)[C][C]([C])[N];147.0655:[c]1[c][c][c]c([c]1)[C][C]([C]=O)[N];216.0819:[c]([c])c([c][c])[C][C]([C][C]P([O])([O])=O)[N];217.0881:[c]([c])c([c][c])[C][C]([C][C]P([O])([O])=O)[N];244.0767:[c]1[c][c][c]c([c]1)[C][C]([C][C]P([O])[O])C(=O)[O];245.0804:[c]([c])c([c][c])[C]C([C][C][P]([O])=O)(C(=O)[O])[N];246.091:[c]([c])c([c][c])[C]C([C][C]P([O])[O])(C(=O)[O])[N] 273.076609242 CNP0301648 C11H16NO5P 130.0645:[C9H10N-2H]+;147.0655:[C9H8NO]+H+;216.0819:[C9H13NO3P+H]+H+;217.0881:[C9H13NO3P+2H]+H+;244.0767:[C11H14O4P+2H]+H+;245.0804:[C10H13NO4P+2H]+H+;246.091:[C10H15NO4P+H]+H+ UHFFFAOYSA ISDPXZKXSZVIEF 243.08579784673083 130.0645_99.9;147.0655_73.3;216.0819_199.8;217.0881_999.0;244.0767_129.9;245.0804_83.3;246.091_299.7 7 15 589 589_CNP0301648 0.8692353428494469 0.6270796902569974 InChI=1S/C10H15N3O4S/c1-12-6-11-7-4-8(10(14)17-2)13(5-9(7)12)18(3,15)16/h6,8H,4-5H2,1-3H3 796.0;1070.0;448.0;894.0;994.0;1375.0 2 79.0209:[c]1[c]n[c]n1[C];147.0655:c1([C][C][C]=O)c([C])n([C])[c]n1;216.0819:c12[C][C]N([C]c1n([C])[c]n2)S([C])(=O)=O;244.0767:c12[C][C](C(=O)O[C])N([C]c1n([C])[c]n2)[S]=O;245.0804:c12[C][C](C(=O)O[C])N([C]c1n([C])[c]n2)[S]=O;246.091:c1([C][C](C(=O)O[C])[N]S([C])=O)[c]n([C])[c]n1 273.07832696 CNP0210773 C10H15N3O4S 79.0209:[C4H4N2-H]+;147.0655:[C8H8N2O-H]+;216.0819:[C8H12N3O2S+H]+H+;244.0767:[C9H12N3O3S+H]+H+;245.0804:[C9H12N3O3S+2H]+H+;246.091:[C9H13N3O3S+2H]+H+ UHFFFAOYSA NJSFLNKEXWNVOW 198.6358706332863 79.0209_73.3;147.0655_73.3;216.0819_199.8;244.0767_129.9;245.0804_83.3;246.091_299.7 6 15 589 589_CNP0210773 0.8002883168714188 0.4155152335741403 InChI=1S/C15H15NO2S/c1-3-10-8-9-13(19(2,17)18)14-11-6-4-5-7-12(11)16-15(10)14/h4-9,16H,3H2,1-2H3 1597.0;1696.0;894.0;994.0;1846.0 2 105.0694:[C]([C])c1[c][c][c][c][c]1;130.0645:[c]1[c][c]c2c([c]1)n[c]c2[c];244.0767:[C]([C])c1[c][c]c(c2c3[c][c][c][c]c3nc12)[S]=O;245.0804:[C]([C])c1[c][c]c(c2c3[c][c][c][c]c3nc12)[S]=O;246.091:[C]([C])c1[c][c]c(c2c([c])c([c][c])nc12)S([C])=O 273.08234972 CNP0144966 C15H15NO2S 105.0694:[C8H7+H]+H+;130.0645:[C9H5N+2H]+H+;244.0767:[C14H12NOS+H]+H+;245.0804:[C14H12NOS+2H]+H+;246.091:[C14H14NOS+H]+H+ UHFFFAOYSA LIGSBFUNSYSFNL 131.62000215405905 105.0694_68.3;130.0645_99.9;244.0767_129.9;245.0804_83.3;246.091_299.7 5 15 589 589_CNP0144966 0.7061613989154945 0.4125534617088436 InChI=1S/C15H15NO2S/c1-12-7-9-14(10-8-12)19(17,18)16-11-15(16)13-5-3-2-4-6-13/h2-10,15H,11H2,1H3 610.0;970.0;1070.0;1375.0 2 105.0694:[c]1[c][c][c]c([c]1)[C][C];244.0767:[c]1[c][c][c]c([c]1)[C]2[C]N2S(c3[c][c][c][c][c]3)=O;245.0804:[c]1[c][c][c]c([c]1)[C]2[C]N2S(c3[c][c][c][c][c]3)=O;246.091:[c]1[c][c][c]c([c]1)[C][N]S(c2[c][c]c([C])[c][c]2)=O 273.08234972 CNP0044036 C15H15NO2S 105.0694:[C8H8]+H+;244.0767:[C14H12NOS+H]+H+;245.0804:[C14H12NOS+2H]+H+;246.091:[C14H13NOS+2H]+H+ UHFFFAOYSA KUWCTOOXSUPLAW 130.68182134192134 105.0694_68.3;244.0767_129.9;245.0804_83.3;246.091_299.7 4 15 589 589_CNP0044036 0.6854804029772165 0.3343135632370962 InChI=1S/C15H15NO2S/c16-14(17)11-19(18)15(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,15H,11H2,(H2,16,17) 1696.0;1684.0;1746.0;1846.0 2 105.0694:[c]1[c][c][c]c([c]1)[C][c];244.0767:[c]1[c][c][c]c([c]1)[C](c([c][c])[c][c])S([C][C]=[N])=O;245.0804:[c]1[c][c][c]c([c]1)[C](c([c][c])[c][c])S[C]C(=[N])[O];246.091:[c]1[c][c][c]c([c]1)[C](c([c][c])[c][c])S[C]C(=[N])[O] 273.08234972 CNP0339865 C15H15NO2S 105.0694:[C8H6+2H]+H+;244.0767:[C14H12NOS+H]+H+;245.0804:[C14H14NOS]+H+;246.091:[C14H14NOS+H]+H+ UHFFFAOYSA YFGHCGITMMYXAQ 105.89828809620867 105.0694_68.3;244.0767_129.9;245.0804_83.3;246.091_299.7 4 15 589 589_CNP0339865 0.6504584786433584 1.0 InChI=1S/C18H18N2O2/c1-13-7-9-14(10-8-13)11-20-16-6-4-3-5-15(16)18(22)19(2)12-17(20)21/h3-10H,11-12H2,1-2H3 915.0;348.0;1729.0;958.0;610.0;710.0;1201.0;1396.0;1496.0;653.0;753.0 2 85.0396:C([C][N][C])([N])=O;91.0551:[c]1[c]c([C])[c][c][c]1;95.0856:[c]([c][c][C])c([c])[C];113.0344:C([C]N([C])[C]=O)([N])=O;120.0807:[c]1[c]c([C])[c][c]c1[C][N];121.0844:[c]1[c]c([C])[c][c]c1[C][N];130.0647:C([C]N([C])[C]=O)([N][C])=O;222.1279:[c]1[c][c][c]c([c]1)N([C]c2[c][c]c([C])[c][c]2)[C][C];223.1292:[c]1[c][c][c]c([c]1)N([C]c2[c][c]c([C])[c][c]2)[C][C];267.1497:[c]1[c][c]c(c([c]1)[N][C]c2[c][c]c([C])[c][c]2)C(N([C])[C])=O;268.1548:[c]1[c][c]c(c([c]1)[N][C]c2[c][c]c([C])[c][c]2)C(N([C])[C])=O 294.136827816 CNP0392928 C18H18N2O2 85.0396:[C3H5N2O]+;91.0551:[C7H7]+;95.0856:[C7H8+2H]+H+;113.0344:[C4H5N2O2]+;120.0807:[C8H9N]+H+;121.0844:[C8H9N+H]+H+;130.0647:[C5H7N2O2+2H]+H+;222.1279:[C16H15N]+H+;223.1292:[C16H15N+H]+H+;267.1497:[C17H18N2O]+H+;268.1548:[C17H18N2O+H]+H+ UHFFFAOYSA RVGGQPXRIAXKDV 170.74867303300704 85.0396_131.4;91.0551_120.9;95.0856_22.1;113.0344_48.9;120.0807_999.0;121.0844_52.6;130.0647_110.4;222.1279_115.7;223.1292_30.5;267.1497_99.9;268.1548_39.4 11 14 592 592_CNP0392928 0.522614112248275 0.8915396753701906 InChI=1S/C18H18N2O2/c1-2-18-9-7-15(21)19-14-6-4-3-5-12(14)13-8-10-20(17(13)18)16(22)11-18/h3-6,8,10H,2,7,9,11H2,1H3,(H,19,21) 2548.0;1921.0;2241.0;1256.0;1349.0;1449.0;1056.0;1396.0;1496.0;653.0;753.0 2 91.0551:[c]([c][c][c]-[c][c])[c];95.0856:[C]([C])C([C][C])([C])[c];103.054:[c]([c])c(-[c][c])[c][c][c];113.0344:[c]1[c][c][c]c([c]1)N=[C][C];120.0807:[C]([C])[C]([C])c1[c][c][c]n1;121.0844:[C]([C])[C]([C])c1[c][c][c]n1;130.0647:[c]1[c][c][c]c([c]1)N=[C][C][C];222.1279:[C]([C])C1([C])[C][C]n2[c][c]c(-c3[c][c][c][c][c]3)c12;223.1292:[C]([C])C1([C])[C][C]n2[c][c]c(-c3[c][c][c][c][c]3)c12;267.1497:[C]([C])C1([C][C]C(=Nc2[c][c][c][c]c2-c3[c][c]nc31)[O])[C];268.1548:[C]([C])C1([C][C]C(=Nc2[c][c][c][c]c2-c3[c][c]nc31)[O])[C] 294.136827816 CNP0127051 C18H18N2O2 91.0551:[C7H5+H]+H+;95.0856:[C7H11]+;103.054:[C8H5+H]+H+;113.0344:[C8H5N-2H]+;120.0807:[C8H9N]+H+;121.0844:[C8H9N+H]+H+;130.0647:[C9H7N]+H+;222.1279:[C16H15N]+H+;223.1292:[C16H15N+H]+H+;267.1497:[C17H18N2O]+H+;268.1548:[C17H18N2O+H]+H+ UHFFFAOYSA COHWSGIPTWGSIO 152.2292165257379 91.0551_120.9;95.0856_22.1;103.054_178.8;113.0344_48.9;120.0807_999.0;121.0844_52.6;130.0647_110.4;222.1279_115.7;223.1292_30.5;267.1497_99.9;268.1548_39.4 11 14 592 592_CNP0127051 0.49464146985344754 0.8580953142537909 InChI=1S/C18H18N2O2/c21-18(22)14-7-5-13(6-8-14)11-19-10-9-15-12-20-17-4-2-1-3-16(15)17/h1-8,12,19-20H,9-11H2,(H,21,22) 1324.0;653.0;1573.0;1774.0;796.0;896.0;348.0;1572.0;1324.0;2067.0;2167.0 2 85.0396:c([c])([c])C([O])=O;91.0551:[c]1[c]c([c][c][c]1)[C];103.054:[c]1[c][c]c([c][C])[c][c]1;113.0344:[c]1[c][c]c(c([C])[c])[c][c]1;120.0807:[c]1[c]c([c][c][c]1)[C][N][C];121.0844:[c]1[c]c([c][c][c]1)[C][N][C];130.0647:[c]1[c][c]c2c([C])[c]nc2[c]1;222.1279:[c]([c])c1[c]c([C][C][N][C]c2[c][c][c][c][c]2)[c]n1;223.1292:[c]1[c][c]c2c([C][C][N][C]c([c])[c][c])[c]nc2[c]1;267.1497:[c]([c])c1c([c])c([C][C][N][C]c2[c][c]c([c][c]2)[C][O])[c]n1;268.1548:[c]([c])c1c([c])c([C][C][N][C]c2[c][c]c([c][c]2)[C][O])[c]n1 294.136827816 CNP0394350 C18H18N2O2 85.0396:[C4H3O2+H]+H+;91.0551:[C7H6]+H+;103.054:[C8H6]+H+;113.0344:[C9H7-2H]+;120.0807:[C8H8N+H]+H+;121.0844:[C8H8N+2H]+H+;130.0647:[C9H8N]+;222.1279:[C15H14N2]+;223.1292:[C15H16N2-H]+;267.1497:[C17H17N2O+H]+H+;268.1548:[C17H17N2O+2H]+H+ UHFFFAOYSA PDRPWWPVHZTGER 146.51863624467595 85.0396_131.4;91.0551_120.9;103.054_178.8;113.0344_48.9;120.0807_999.0;121.0844_52.6;130.0647_110.4;222.1279_115.7;223.1292_30.5;267.1497_99.9;268.1548_39.4 11 14 592 592_CNP0394350 0.4994519574357583 0.810184668573623 InChI=1S/C18H18N2O2/c1-22-13-6-4-5-12(11-13)16-18(9-10-19-16)14-7-2-3-8-15(14)20-17(18)21/h2-8,11,16,19H,9-10H2,1H3,(H,20,21) 1549.0;1349.0;1056.0;1256.0;1920.0;1156.0;1213.0;1784.0;1061.0;1728.0 2 91.0551:[c]1[c][c]c([c][c]1)[C];103.054:[c]1[c][c]c([c][c]1)[C][C];113.0344:[c]1[c][c]c2c([c]1)N=[C][C]2;120.0807:[c]1[c][c][c][c]c1[C][N][C];121.0844:[c]([c][c])c([c])[C][N][C][C];130.0647:[c]1[c][c][c][c]c1[C][N][C][C];222.1279:[c]1[c][c]c([c][c]1)[C]2[C][C][N][C]2c3[c][c][c][c][c]3;223.1292:[c]1[c][c]c2c([c]1)N=[C]C32[C][C][N][C]3c([c][c])[c];267.1497:[c]1[c][c]c(c([c]1)[N])[C]2[C][C][N][C]2c3[c][c][c]c([c]3)O[C];268.1548:[c]1[c][c]c([c][c]1)C([C][C])([C]c2[c][c][c]c([c]2)O[C])[C][O] 294.136827816 CNP0129136 C18H18N2O2 91.0551:[C7H4+2H]+H+;103.054:[C8H6]+H+;113.0344:[C8H3N]+;120.0807:[C8H7N+2H]+H+;121.0844:[C8H10N]+H+;130.0647:[C9H9N-H]+;222.1279:[C16H13N+2H]+H+;223.1292:[C15H12N2+2H]+H+;267.1497:[C17H17N2O+H]+H+;268.1548:[C18H17O2+2H]+H+ UHFFFAOYSA FZBOBMBMYJZHKX 138.33795707063274 91.0551_120.9;103.054_178.8;113.0344_48.9;120.0807_999.0;121.0844_52.6;130.0647_110.4;222.1279_115.7;223.1292_30.5;267.1497_99.9;268.1548_39.4 10 14 592 592_CNP0129136 0.48664877568838666 0.810184668573623 InChI=1S/C18H18N2O2/c1-22-13-8-6-12(7-9-13)16-18(10-11-19-16)14-4-2-3-5-15(14)20-17(18)21/h2-9,16,19H,10-11H2,1H3,(H,20,21) 1549.0;1349.0;1056.0;1256.0;1920.0;1156.0;1213.0;1784.0;1061.0;1728.0 2 91.0551:[c]1[c][c]c([c][c]1)[C];103.054:[c]1[c][c]c([c][c]1)[C][C];113.0344:[c]1[c][c]c2c([c]1)N=[C][C]2;120.0807:[c]1[c]c([c][c][c]1)[C][N][C];121.0844:[c][c]c([c][c])[C][N][C][C];130.0647:[c]1[c]c([c][c][c]1)[C][N][C][C];222.1279:[c]1[c][c]c([c][c]1)[C]2[C][C][N][C]2c3[c][c][c][c][c]3;223.1292:[c]1[c][c]c2c([c]1)N=[C]C32[C][C][N][C]3c([c])[c][c];267.1497:[c]1[c][c]c(c([c]1)[N])[C]2[C][C][N][C]2c3[c][c]c([c][c]3)O[C];268.1548:[c]1[c][c]c([c][c]1)C([C][C])([C]c2[c][c]c([c][c]2)O[C])[C][O] 294.136827816 CNP0397517 C18H18N2O2 91.0551:[C7H4+2H]+H+;103.054:[C8H6]+H+;113.0344:[C8H3N]+;120.0807:[C8H7N+2H]+H+;121.0844:[C8H10N]+H+;130.0647:[C9H9N-H]+;222.1279:[C16H13N+2H]+H+;223.1292:[C15H12N2+2H]+H+;267.1497:[C17H17N2O+H]+H+;268.1548:[C18H17O2+2H]+H+ UHFFFAOYSA NGFAHQNBKATQCJ 138.33795707063274 91.0551_120.9;103.054_178.8;113.0344_48.9;120.0807_999.0;121.0844_52.6;130.0647_110.4;222.1279_115.7;223.1292_30.5;267.1497_99.9;268.1548_39.4 10 14 592 592_CNP0397517 0.48785888192058957 0.8090649290519919 InChI=1S/C18H18N2O2/c1-22-16-7-8-17-14(10-16)9-15(18(21)20-17)12-19-11-13-5-3-2-4-6-13/h2-10,19H,11-12H2,1H3,(H,20,21) 1530.0;305.0;348.0;348.0;2648.0;1684.0;1784.0;1325.0 2 85.0396:[c]([C][N])c([n])[O];91.0551:[c]1[c][c][c]c([c]1)[C];120.0807:[c]1[c][c][c]c([c]1)[C][N][C];121.0844:[c]1[c][c][c]c([c]1)[C][N][C];130.0647:[c]([c])c([c][c])[C][N][C][c][c];222.1279:[c]1[c][c][c]c([c]1)[C][N][C]c2[c]c([c])c([c])n[c]2;223.1292:[c]1[c][c][c]c([c]1)[C][N][C]c2[c]c([c])c([c])n[c]2;267.1497:[c]1[c][c][c]c([c]1)[C][N][C][c][c]c2[c]c([c][c]c2[n])O[C] 294.136827816 CNP0009829 C18H18N2O2 85.0396:[C3H4N2O]+H+;91.0551:[C7H7]+;120.0807:[C8H10N]+;121.0844:[C8H10N]+H+;130.0647:[C9H10N-2H]+;222.1279:[C15H12N2+H]+H+;223.1292:[C15H12N2+2H]+H+;267.1497:[C17H17N2O+H]+H+ UHFFFAOYSA FHFSIMKLBLEBGE 138.1467630331716 85.0396_131.4;91.0551_120.9;120.0807_999.0;121.0844_52.6;130.0647_110.4;222.1279_115.7;223.1292_30.5;267.1497_99.9 8 14 592 592_CNP0009829 0.4773874671251104 0.7880095100491924 InChI=1S/C12H23ClN2O4/c1-18-11(16)14-9-6-10-19-12(17)15-8-5-3-2-4-7-13/h2-10H2,1H3,(H,14,16)(H,15,17) 1118.0;348.0;1118.0;305.0;405.0;961.0;405.0 2 85.0396:[C][C][C]O[C][O];103.054:[C]([C])N=C([O])O[C];113.0344:[C]([C][C]OC(=[N])[O])[N];120.0807:[C]([C][C][C]Cl)[C][C];121.0844:[C]([C][C][C]Cl)[C][C];130.0647:[C]([C][C]OC(=N[C])[O])[N];222.1279:[C]([C][C][C]Cl)[C][C]N=C([O])O[C][C][C] 294.134634896 CNP0055439 C12H23ClN2O4 85.0396:[C4H7O2-2H]+;103.054:[C4H8NO2]+H+;113.0344:[C4H7N2O2-2H]+;120.0807:[C6H12Cl]+H+;121.0844:[C6H12Cl+H]+H+;130.0647:[C5H9N2O2]+H+;222.1279:[C10H19ClNO2+H]+H+ UHFFFAOYSA CNEUNRUULGZXQM 134.55157817828962 85.0396_131.4;103.054_178.8;113.0344_48.9;120.0807_999.0;121.0844_52.6;130.0647_110.4;222.1279_115.7 7 14 592 592_CNP0055439 0.46698543936732606 0.7651857824738666 InChI=1S/C12H23ClN2O4/c1-10(9-15-11(16)18-2)19-12(17)14-8-6-4-3-5-7-13/h10H,3-9H2,1-2H3,(H,14,17)(H,15,16) 1118.0;710.0;1118.0;305.0;405.0;961.0;405.0 2 85.0396:[C]([C])([C])O[C][O];103.054:[C]([C])([C])OC(=[N])[O];113.0344:[C]([C])([C][N])OC(=[N])[O];120.0807:[C]([C][C][C]Cl)[C][C];121.0844:[C]([C][C][C]Cl)[C][C];130.0647:[C]([C])([C][N])OC(=N[C])[O];222.1279:[C]([C][C][C]Cl)[C][C]N=C([O])O[C]([C])[C] 294.134634896 CNP0089569 C12H23ClN2O4 85.0396:[C4H7O2-2H]+;103.054:[C4H7NO2+H]+H+;113.0344:[C4H7N2O2-2H]+;120.0807:[C6H12Cl]+H+;121.0844:[C6H12Cl+H]+H+;130.0647:[C5H9N2O2]+H+;222.1279:[C10H19ClNO2+H]+H+ UHFFFAOYSA DVFHPSYYOOXKNM 130.6544569811359 85.0396_131.4;103.054_178.8;113.0344_48.9;120.0807_999.0;121.0844_52.6;130.0647_110.4;222.1279_115.7 7 14 592 592_CNP0089569 0.463470779335068 0.754812457202557 InChI=1S/C18H18N2O2/c21-17-14-6-1-2-7-15(14)18(22)20(17)10-9-12-11-19-16-8-4-3-5-13(12)16/h1-5,8,11,14-15,19H,6-7,9-10H2 1506.0;1496.0;1596.0;1573.0;1774.0;1629.0;1729.0;348.0;653.0;753.0 2 85.0396:[C]([C][C]=O)[C]=O;91.0551:[C]1=[C][C][C][C]([C]1)[C];95.0856:[C]1=[C][C][C][C]([C]1)[C];103.054:[c]1[c][c]c([c][C])[c][c]1;113.0344:[c]1[c][c]c(c([C])[c])[c][c]1;120.0807:[c]([c])c1[c]c([C][C])[c]n1;121.0844:[c]([c])c1[c]c([C][C])[c]n1;130.0647:[c]1[c][c]c2c([C])[c]nc2[c]1;267.1497:[C]1=[C][C][C][C]([C]1)C([N][C][C]c2[c]nc3[c][c][c][c]c23)=O;268.1548:[C]1=[C][C][C][C]([C]1)C([N][C][C]c2[c]nc3[c][c][c][c]c23)=O 294.136827816 CNP0319691 C18H18N2O2 85.0396:[C4H2O2+2H]+H+;91.0551:[C7H8-H]+;95.0856:[C7H8+2H]+H+;103.054:[C8H6]+H+;113.0344:[C9H7-2H]+;120.0807:[C8H8N+H]+H+;121.0844:[C8H8N+2H]+H+;130.0647:[C9H8N]+;267.1497:[C17H18N2O]+H+;268.1548:[C17H18N2O+H]+H+ UHFFFAOYSA RTKSGGWSYVYQOL 128.88322545612002 85.0396_131.4;91.0551_120.9;95.0856_22.1;103.054_178.8;113.0344_48.9;120.0807_999.0;121.0844_52.6;130.0647_110.4;267.1497_99.9;268.1548_39.4 10 14 592 592_CNP0319691 0.4702144379250295 0.7384288293017176 InChI=1S/C18H18N2O2/c1-12-10-15-17(16(22)11-12)18(13-4-6-14(21)7-5-13)20-9-3-2-8-19(15)20/h4-7,10-11,21H,2-3,8-9H2,1H3 1760.0;1307.0;1207.0;2067.0;1967.0;696.0;796.0 2 91.0551:c1([C])[c][c]-[c][c][c]1;120.0807:[C][C][C]n[c][c]c([C])[c];121.0844:[C][C][C]n[c][c]c([C])[c];222.1279:[C]1[C][C]n2c-3[c]c([C])[c][c]c3c(-c([c])[c])n2[C]1;223.1292:[C]1[C][C]n2c-3[c]c([C])[c][c]c3c(-c([c])[c])n2[C]1;267.1497:[C]1[C][C]n2c([c]c([C])[c])-[c]c(-c3[c][c]c([c][c]3)[O])n2[C]1;268.1548:[C]1[C][C]n2c([c]c([C])[c])-[c]c(-c3[c][c]c([c][c]3)[O])n2[C]1 294.136827816 CNP0424553 C18H18N2O2 91.0551:[C7H5+H]+H+;120.0807:[C8H11N-H]+;121.0844:[C8H11N]+;222.1279:[C15H15N2-H]+;223.1292:[C15H15N2]+;267.1497:[C17H18N2O]+H+;268.1548:[C17H18N2O+H]+H+ UHFFFAOYSA HJKNBAAMIKPHJF 126.08574273258516 91.0551_120.9;120.0807_999.0;121.0844_52.6;222.1279_115.7;223.1292_30.5;267.1497_99.9;268.1548_39.4 7 14 592 592_CNP0424553 0.45076554367609883 0.7364051629406624 InChI=1S/C18H18N2O2/c1-20-12-16(15-4-2-3-5-17(15)20)18(22)19-11-10-13-6-8-14(21)9-7-13/h2-9,12,21H,10-11H2,1H3,(H,19,22) 808.0;1729.0;665.0;853.0;1324.0;348.0;1584.0;1684.0;1324.0 2 91.0551:[c]1[c]c([c][c][c]1)[C];95.0856:[c][c]c([c][c])[C][C];103.054:[c]1[c]c([c][c][c]1)[C][C];113.0344:[c]1[c][c]c2[c][c]nc2[c]1;120.0807:[c]1[c][c][c]c([c]1)n([C])[c];130.0647:[c]1[c][c]c2[c][c]n([C])c2[c]1;222.1279:[c]1[c][c]c2c([c]n([C])c2[c]1)[C]=N[C][C]c([c])[c];223.1292:[c]1[c][c]c2c([c]n([C])c2[c]1)[C]=N[C][C]c([c])[c];267.1497:[c]1[c][c]c2c([c]n([C])c2[c]1)C(=N[C][C]c([c][c])[c][c])[O] 294.136827816 CNP0241470 C18H18N2O2 91.0551:[C7H5+H]+H+;95.0856:[C7H8+2H]+H+;103.054:[C8H7]+;113.0344:[C8H5N-2H]+;120.0807:[C8H8N+H]+H+;130.0647:[C9H8N]+;222.1279:[C15H13N2]+H+;223.1292:[C15H13N2+H]+H+;267.1497:[C17H17N2O+H]+H+ UHFFFAOYSA LUOJUSNNMGBKQH 125.74020438677344 91.0551_120.9;95.0856_22.1;103.054_178.8;113.0344_48.9;120.0807_999.0;130.0647_110.4;222.1279_115.7;223.1292_30.5;267.1497_99.9 9 14 592 592_CNP0241470 0.4696853176279615 0.7315654480142008 InChI=1S/C18H18N2O2/c1-22-15-8-6-13(7-9-15)18(21)19-11-10-14-12-20-17-5-3-2-4-16(14)17/h2-9,12,20H,10-11H2,1H3,(H,19,21) 1773.0;1573.0;1774.0;1629.0;1529.0;348.0;1967.0;1967.0;2067.0;2167.0 2 91.0551:[c]1[c][c]c([c])[c][c]1;103.054:[c]1[c][c]c([c][C])[c][c]1;113.0344:[c]1[c][c]c(c([C])[c])[c][c]1;120.0807:[c]([c])c1[c]c([C][C])[c]n1;121.0844:[C]([C]c1[c]n[c]c1[c])[N];130.0647:[c]1[c][c]c2c([C])[c]nc2[c]1;222.1279:[c]1[c][c]c2c([C][C][N][C]c([c])[c][c])[c]nc2[c]1;223.1292:[c]1[c][c]c2c([C][C][N][C]c([c])[c][c])[c]nc2[c]1;267.1497:[c]([c])c1c([c])c([C][C][N][C]c2[c][c]c([c][c]2)O[C])[c]n1;268.1548:[c]([c])c1c([c])c([C][C][N][C]c2[c][c]c([c][c]2)O[C])[c]n1 294.136827816 CNP0190352 C18H18N2O2 91.0551:[C7H4+2H]+H+;103.054:[C8H6]+H+;113.0344:[C9H7-2H]+;120.0807:[C8H8N+H]+H+;121.0844:[C7H8N2]+H+;130.0647:[C9H8N]+;222.1279:[C15H14N2]+;223.1292:[C15H14N2]+H+;267.1497:[C17H17N2O+H]+H+;268.1548:[C17H17N2O+2H]+H+ UHFFFAOYSA LABMYGHGOYWMEO 124.91382948522208 91.0551_120.9;103.054_178.8;113.0344_48.9;120.0807_999.0;121.0844_52.6;130.0647_110.4;222.1279_115.7;223.1292_30.5;267.1497_99.9;268.1548_39.4 10 14 592 592_CNP0190352 0.46474936708575587 0.7292564908080315 InChI=1S/C13H18N4O4/c1-20-7-6-16-9-10-8-15(4-5-17(10)13(16)19)12(18)11-2-3-14-21-11/h2-3,10H,4-9H2,1H3 1058.0;710.0;1835.0;1213.0;1904.0;1058.0;610.0;710.0 2 85.0396:[C]1[C][N]C([N]1)=O;103.054:[C]([C][N][C]=O)O[C];113.0344:[C][C][N]C([c]o[n])=O;130.0647:[C]([C]N1[C][C][N]C1=O)[O];222.1279:[c][c][c]C(N1[C][C]N2[C]([C]1)[C]N([C])C2=O)=O;223.1292:[c]1[c]c(C(N2[C][C][N][C]([C]2)[C][N][C])=O)on1;267.1497:[c]1[c]c(C(N2[C][C][N][C]([C]2)[C][N][C][C]O[C])=O)on1;268.1548:[c]1[c]c(C(N2[C][C][N][C]([C]2)[C][N][C][C]O[C])=O)on1 294.132805056 CNP0035352 C13H18N4O4 85.0396:[C3H3N2O+H]+H+;103.054:[C4H7NO2+H]+H+;113.0344:[C4H4N2O2]+H+;130.0647:[C5H7N2O2+2H]+H+;222.1279:[C11H13N3O2+2H]+H+;223.1292:[C10H13N4O2+H]+H+;267.1497:[C12H18N4O3]+H+;268.1548:[C12H18N4O3+H]+H+ UHFFFAOYSA RIPVTCLCGPNYLS 124.51957810617866 85.0396_131.4;103.054_178.8;113.0344_48.9;130.0647_110.4;222.1279_115.7;223.1292_30.5;267.1497_99.9;268.1548_39.4 8 14 592 592_CNP0035352 0.45105818797098657 0.720402988508746 InChI=1S/C18H18N2O2/c1-12(2)11-17-19-16-6-4-3-5-15(16)18(22)20(17)13-7-9-14(21)10-8-13/h3-10,12,21H,11H2,1-2H3 1553.0;1877.0;1877.0;2067.0;1967.0;653.0;753.0 2 91.0551:[c]1[c][c]c([c][c]1)[c];120.0807:[C]([C])([C])[C][c]n[c][c][c];121.0844:[C]([C])([C])[C][c]n[c][c][c];222.1279:[c]1[c][c]c2c([c]1)nc([C][C]([C])[C])n(-c([c])[c])[c]2;223.1292:[c]1[c][c]c2c([c]1)nc([C][C]([C])[C])n(-c([c])[c])[c]2;267.1497:[c]1[c][c][c]c([c]1)nc([C][C]([C])[C])n-c2[c][c]c([c][c]2)[O];268.1548:[c]1[c][c][c]c([c]1)nc([C][C]([C])[C])n-c2[c][c]c([c][c]2)[O] 294.136827816 CNP0282093 C18H18N2O2 91.0551:[C7H4+2H]+H+;120.0807:[C8H10N]+;121.0844:[C8H10N]+H+;222.1279:[C15H15N2-H]+;223.1292:[C15H15N2]+;267.1497:[C17H18N2O]+H+;268.1548:[C17H18N2O+H]+H+ UHFFFAOYSA RLCCIQDXTQETTQ 123.00785433688098 91.0551_120.9;120.0807_999.0;121.0844_52.6;222.1279_115.7;223.1292_30.5;267.1497_99.9;268.1548_39.4 7 14 592 592_CNP0282093 0.4454854382894092 0.7079381379904993 InChI=1S/C18H18N2O2/c21-15-7-5-13(6-8-15)9-10-19-18(22)11-14-12-20-17-4-2-1-3-16(14)17/h1-8,12,20-21H,9-11H2,(H,19,22) 808.0;1729.0;665.0;1774.0;1772.0;348.0;1584.0;1684.0;1324.0 2 91.0551:[c]1[c]c([c][c][c]1)[C];95.0856:[c][c]c([c][c])[C][C];103.054:[c]1[c]c([c][c][c]1)[C][C];113.0344:[c]1[c][c]c(c([C])[c])[c][c]1;120.0807:[c]([c])c1c([c])c([C])[c]n1;130.0647:[c]1[c][c]c2c([C])[c]nc2[c]1;222.1279:[c]1[c][c]c2c([C][C]=N[C][C]c([c])[c])[c]nc2[c]1;223.1292:[c]1[c][c]c2c([C][C]=N[C][C]c([c])[c])[c]nc2[c]1;267.1497:[c]1[c][c]c2c([C]C(=N[C][C]c([c][c])[c][c])[O])[c]nc2[c]1 294.136827816 CNP0353331 C18H18N2O2 91.0551:[C7H5+H]+H+;95.0856:[C7H8+2H]+H+;103.054:[C8H7]+;113.0344:[C9H7-2H]+;120.0807:[C8H7N+2H]+H+;130.0647:[C9H8N]+;222.1279:[C15H13N2]+H+;223.1292:[C15H13N2+H]+H+;267.1497:[C17H17N2O+H]+H+ UHFFFAOYSA IZQAJLPHRDTNTA 120.87949765133558 91.0551_120.9;95.0856_22.1;103.054_178.8;113.0344_48.9;120.0807_999.0;130.0647_110.4;222.1279_115.7;223.1292_30.5;267.1497_99.9 9 14 592 592_CNP0353331 0.473955276561745 0.7031964451347502 InChI=1S/C17H23ClO2/c1-11-7-13-8-17(3,4)9-15(13)16(10-20-12(2)19)14(11)5-6-18/h7H,5-6,8-10H2,1-4H3 1224.0;1672.0;1224.0;1684.0;348.0;448.0;1639.0;2167.0 2 85.0396:C([C])(=O)O[C][c];91.0551:c1([c])[C][C]([C])[C][c]1;95.0856:[c]1[C]C([C])([C])[C][c]1;130.0647:[C]([C]c([c][C])[c][C])Cl;222.1279:[C]([C]c1c([C])[c]c2[C]C([C])([C])[C]c2[c]1)Cl;223.1292:[C]([C]c1c([C])[c]c2[C]C([C])([C])[C]c2[c]1)Cl;267.1497:[C]([C]c1c([C])[c][c]c([C][C]([C])[C])c1[C]O[C][C])Cl;268.1548:[C]([C]c([c][C])c([C]O[C][C])c1[C]C([C])([C])[C][c]1)Cl 294.138657656 CNP0160156 C17H23ClO2 85.0396:[C4H5O2]+;91.0551:[C7H8-H]+;95.0856:[C7H10]+H+;130.0647:[C7H9Cl+H]+H+;222.1279:[C14H18Cl]+H+;223.1292:[C14H18Cl+H]+H+;267.1497:[C16H21ClO+2H]+H+;268.1548:[C16H22ClO+2H]+H+ UHFFFAOYSA WANIATYIDLNRPT 120.06985988828636 85.0396_131.4;91.0551_120.9;95.0856_22.1;130.0647_110.4;222.1279_115.7;223.1292_30.5;267.1497_99.9;268.1548_39.4 8 14 592 592_CNP0160156 0.44933064396576494 0.7004660998798894 InChI=1S/C18H18N2O2/c1-22-16-10-11(6-7-15(16)21)17-18-13(8-9-19-17)12-4-2-3-5-14(12)20-18/h2-7,10,17,19-21H,8-9H2,1H3 1224.0;2141.0;2122.0;2022.0;2077.0;1672.0;696.0;1224.0;1224.0;1324.0 2 85.0396:c([c])([c]O[C])[O];91.0551:[c][c][c][c][c][C][C];103.054:[c]1[c][c]c([c][c])[c][c]1;113.0344:[c]1[c][c]c(c([C])[c])[c][c]1;120.0807:[c]([c])c1[c]c([C][C])[c]n1;121.0844:[C]1[C]c2[c][c]nc2[C][N]1;130.0647:[c]1[c][c]c2c([C])[c]nc2[c]1;222.1279:[c]1[c][c]c2c3[C][C][N][C](c([c][c])[c])c3nc2[c]1;223.1292:[c]1[c][c]c2c3[C][C][N][C](c([c][c])[c])c3nc2[c]1;267.1497:[c]1[c][c]c2c3[C][C][N][C](c([c][c])[c][c]O[C])c3nc2[c]1 294.136827816 CNP0367877 C18H18N2O2 85.0396:[C4H5O2]+;91.0551:[C7H7]+;103.054:[C8H4+2H]+H+;113.0344:[C9H6-H]+;120.0807:[C8H7N+2H]+H+;121.0844:[C7H7N2+H]+H+;130.0647:[C9H7N]+H+;222.1279:[C15H14N2]+;223.1292:[C15H14N2]+H+;267.1497:[C17H17N2O+H]+H+ UHFFFAOYSA RTCKOLLOWGYZCT 119.60365705909688 85.0396_131.4;91.0551_120.9;103.054_178.8;113.0344_48.9;120.0807_999.0;121.0844_52.6;130.0647_110.4;222.1279_115.7;223.1292_30.5;267.1497_99.9 10 14 592 592_CNP0367877 0.4503156942450692 0.6422838651515934 InChI=1S/C18H18N2O2/c1-12-10-15-17(16(22)11-12)18(13-4-6-14(21)7-5-13)20-9-3-2-8-19(15)20/h4-7,10-11H,2-3,8-9H2,1H3,(H,21,22) 1785.0;2081.0;1572.0;1584.0;1584.0;1213.0;1324.0 2 91.0551:c1([C])[c][c][c][c][c]1;120.0807:[C][C][C]n[c][c]c([C])[c];121.0844:[C]1[C][C]n2[c][c][c][n+]2[C]1;222.1279:[C]1[C][C]n2c3[c]c([C])[c][c]c3c(-c([c])[c])[n+]2[C]1;223.1292:[C]1[C][C]n2c3[c]c([C])[c][c]c3c(-c([c])[c])[n+]2[C]1;267.1497:[C]([C])[C][n+]1c(-c2[c][c][c][c][c]2)c3c([c]c([C])[c]c3[O])n1;268.1548:[C]1[C][C]n2c3[c]c([C])[c]c(c3c(-c([c][c])[c][c])[n+]2[C]1)[O] 294.136827816 CNP0002443 C18H18N2O2 91.0551:[C7H4+2H]+H+;120.0807:[C8H11N-H]+;121.0844:[C7H8N2]+H+;222.1279:[C15H14N2]+;223.1292:[C15H14N2]+H+;267.1497:[C17H16N2O+2H]+H+;268.1548:[C17H18N2O+H]+H+ UHFFFAOYSA BYNDPWUDABJNCH 109.6691176851454 91.0551_120.9;120.0807_999.0;121.0844_52.6;222.1279_115.7;223.1292_30.5;267.1497_99.9;268.1548_39.4 7 14 592 592_CNP0002443 0.4255964966221412 0.6361479523663273 InChI=1S/C18H18N2O2/c21-18-16-10-14(22-17-9-5-4-8-15(17)19-18)12-20(16)11-13-6-2-1-3-7-13/h1-9,14,16H,10-12H2,(H,19,21) 305.0;653.0;753.0;1170.0;1061.0;2144.0 2 91.0551:[c]1[c][c][c]c([c]1)[C];120.0807:[c]1[c][c][c]c([c]1)[C][N][C];121.0844:[c]1[c][c][c]c([c]1)[C][N][C];130.0647:[C]1([C][C](C(=[N])[O])[N][C]1)[O];267.1497:[c]1[c][c][c]c([c]1)[C]N2[C][C]([C][C]2)Oc3[c][c][c][c]c3[N];268.1548:[c]1[c][c]c([c][c]1)N=C([C]2[C][C][C]N2[C]c([c][c])[c][c])[O] 294.136827816 CNP0007273 C18H18N2O2 91.0551:[C7H7]+;120.0807:[C8H9N]+H+;121.0844:[C8H9N+H]+H+;130.0647:[C5H7N2O2+2H]+H+;267.1497:[C17H17N2O+H]+H+;268.1548:[C17H17N2O+2H]+H+ UHFFFAOYSA PNSWZYFFOVIRSE 108.62141871921494 91.0551_120.9;120.0807_999.0;121.0844_52.6;130.0647_110.4;267.1497_99.9;268.1548_39.4 6 14 592 592_CNP0007273 0.43102107536013984 0.6326319177848742 InChI=1S/C18H18N2O2/c1-21-16-12-10-15(11-13-16)18-19-17(22-20-18)9-5-8-14-6-3-2-4-7-14/h2-4,6-7,10-13H,5,8-9H2,1H3 896.0;348.0;1672.0;2780.0;2580.0;2680.0;2780.0;2574.0;2574.0;2674.0;2774.0 2 85.0396:c1([C])n[c]no1;91.0551:[c]1[c][c][c]c([c]1)[C];95.0856:[c]([c])c([c])[C][C][C];103.054:[c]([c])c([c])[C][C][C][c];120.0807:[c]([c])c([c])[C][C][C][c][n];121.0844:[c]([c])c([c])[C][C][C][c][n];130.0647:[c]([c])c([c][c])[C][C][C][c][n];222.1279:[c]1[c][c][c]c([c]1)[C][C][C][c]nc(-c([c])[c][c])[n];223.1292:[c]1[c][c][c]c([c]1)[C][C][C][c]nc(-c([c])[c][c])[n];267.1497:[c]([c])c([c][c])[C][C][C][c]nc(-c1[c][c]c([c][c]1)O[C])[n];268.1548:[c]([c])c([c][c])[C][C][C][c]nc(-c1[c][c]c([c][c]1)O[C])[n] 294.136827816 CNP0370918 C18H18N2O2 85.0396:[C3H2N2O+2H]+H+;91.0551:[C7H7]+;95.0856:[C7H9+H]+H+;103.054:[C8H9-2H]+;120.0807:[C8H9N]+H+;121.0844:[C8H9N+H]+H+;130.0647:[C9H10N-2H]+;222.1279:[C15H14N2]+;223.1292:[C15H14N2]+H+;267.1497:[C17H17N2O+H]+H+;268.1548:[C17H17N2O+2H]+H+ UHFFFAOYSA MFYSTINQJDJCOE 108.02106048009368 85.0396_131.4;91.0551_120.9;95.0856_22.1;103.054_178.8;120.0807_999.0;121.0844_52.6;130.0647_110.4;222.1279_115.7;223.1292_30.5;267.1497_99.9;268.1548_39.4 11 14 592 592_CNP0370918 0.4261049018488226 0.6149715353160642 InChI=1S/C18H18N2O2/c1-22-11-6-7-15-14(10-11)12-8-9-19-17(18(12)20-15)13-4-2-3-5-16(13)21/h2-7,10,17,19-21H,8-9H2,1H3 1056.0;1256.0;1672.0;1156.0;1684.0;1784.0;1324.0 2 113.0344:[c]1[c][c][c]c2[c][c]nc12;120.0807:[c]1[c][c]c([c][c]1)[C][N][C];121.0844:[C]1[C]c2[c][c]nc2[C][N]1;130.0647:[c]1[c][c]c([c][c]1)[C][N][C][C];222.1279:[c][c][c][c][C]1c2c([C][C][N]1)c3[c][c][c][c]c3n2;223.1292:[c][c][c][c][C]1c2c([C][C][N]1)c3[c][c][c][c]c3n2;267.1497:[c]([c][c][c][C]1c2c([C][C][N]1)c3[c]c([c][c]c3n2)O[C])[c] 294.136827816 CNP0352308 C18H18N2O2 113.0344:[C8H3N]+;120.0807:[C8H7N+2H]+H+;121.0844:[C7H7N2+H]+H+;130.0647:[C9H9N-H]+;222.1279:[C15H12N2+H]+H+;223.1292:[C15H12N2+2H]+H+;267.1497:[C17H17N2O+H]+H+ UHFFFAOYSA SWOFXOFQYMHFIX 105.00557360828898 113.0344_48.9;120.0807_999.0;121.0844_52.6;130.0647_110.4;222.1279_115.7;223.1292_30.5;267.1497_99.9 7 14 592 592_CNP0352308 0.4290840928077174 0.6149715353160642 InChI=1S/C18H18N2O2/c1-22-13-5-6-16-15(10-13)14-7-8-19-17(18(14)20-16)11-3-2-4-12(21)9-11/h2-6,9-10,17,19-21H,7-8H2,1H3 1056.0;1256.0;1672.0;1156.0;1684.0;1784.0;1324.0 2 113.0344:[c]1[c][c][c]c2[c][c]nc12;120.0807:[c]1[c][c][c][c]c1[C][N][C];121.0844:[C]1[C]c2[c][c]nc2[C][N]1;130.0647:[c]1[c][c][c][c]c1[C][N][C][C];222.1279:[c]([c])c([c])[C]1c2c([C][C][N]1)c3[c][c][c][c]c3n2;223.1292:[c]([c])c([c])[C]1c2c([C][C][N]1)c3[c][c][c][c]c3n2;267.1497:[c]([c][c])c([c])[C]1c2c([C][C][N]1)c3[c]c([c][c]c3n2)O[C] 294.136827816 CNP0374197 C18H18N2O2 113.0344:[C8H3N]+;120.0807:[C8H7N+2H]+H+;121.0844:[C7H7N2+H]+H+;130.0647:[C9H9N-H]+;222.1279:[C15H12N2+H]+H+;223.1292:[C15H12N2+2H]+H+;267.1497:[C17H17N2O+H]+H+ UHFFFAOYSA BPHFSKBWRHOQHL 105.00557360828898 113.0344_48.9;120.0807_999.0;121.0844_52.6;130.0647_110.4;222.1279_115.7;223.1292_30.5;267.1497_99.9 7 14 592 592_CNP0374197 0.42861952616955984 0.6057661712626506 InChI=1S/C17H23ClO2/c1-4-6-8-9-10-12-13-16(18)17(20-15(3)19)14-11-7-5-2/h2,6-8,10-12,16-17H,4,9,13-14H2,1,3H3 796.0;348.0;796.0;808.0;908.0;1680.0;1780.0 2 85.0396:C([C])(=O)O[C][C];95.0856:[C]([C])[C]=[C][C][C]=[C];130.0647:[C](=[C])[C][C]=[C][C][C]Cl;222.1279:C(#[C])[C]=[C][C][C][C]([C][C]=[C][C][C]=[C][C])Cl;223.1292:C(#[C])[C]=[C][C][C][C]([C][C]=[C][C][C]=[C][C])Cl;267.1497:[C]([C])[C]=[C][C][C]=[C][C][C]([C]([C][C]=[C][C])O[C][C])Cl;268.1548:[C]([C])[C]=[C][C][C]=[C][C][C]([C]([C][C]=[C][C])O[C][C])Cl 294.138657656 CNP0210271 C17H23ClO2 85.0396:[C4H6O2-H]+;95.0856:[C7H11]+;130.0647:[C7H9Cl+H]+H+;222.1279:[C14H17Cl+H]+H+;223.1292:[C14H17Cl+2H]+H+;267.1497:[C16H22ClO+H]+H+;268.1548:[C16H22ClO+2H]+H+ UHFFFAOYSA OIYRZXJDSDRVQP 103.43376991138288 85.0396_131.4;95.0856_22.1;130.0647_110.4;222.1279_115.7;223.1292_30.5;267.1497_99.9;268.1548_39.4 7 14 592 592_CNP0210271 0.41204543956235357 0.5907055288797842 InChI=1S/C18H18N2O2/c1-11(2)7-8-12-9-10-15(22-3)18-16(12)20-17-13(19-18)5-4-6-14(17)21/h4-7,9-10,21H,8H2,1-3H3 1672.0;1224.0;2650.0;2448.0;2449.0;2650.0;1684.0;1784.0;1324.0 2 91.0551:[C]([C]=[C][C])[c][c][c];95.0856:[C]([C]=C([C])[C])[c][c];103.054:[C]([C]=C([C])[C])[c][c][c];120.0807:[C]([C]=C([C])[C])[c][c]n[c];121.0844:[C]([C]=C([C])[C])c([c])[c][n];130.0647:[C]([C]=C([C])[C])c([c])[c][c][n];222.1279:[c]([c])c1[c]nc2c([C][C]=C([C])[C])[c][c][c]c2n1;223.1292:[c]([c])c1[c]nc2c([C][C]=C([C])[C])[c][c][c]c2n1;267.1497:[c]([c][c])c1[c]nc2c([C][C]=C([C])[C])[c][c]c(c2n1)O[C] 294.136827816 CNP0430997 C18H18N2O2 91.0551:[C7H8-H]+;95.0856:[C7H10]+H+;103.054:[C8H9-2H]+;120.0807:[C8H9N]+H+;121.0844:[C8H10N]+H+;130.0647:[C9H10N-2H]+;222.1279:[C15H12N2+H]+H+;223.1292:[C15H12N2+2H]+H+;267.1497:[C17H17N2O+H]+H+ UHFFFAOYSA LBSWBOAXOOJWCI 100.86218520948375 91.0551_120.9;95.0856_22.1;103.054_178.8;120.0807_999.0;121.0844_52.6;130.0647_110.4;222.1279_115.7;223.1292_30.5;267.1497_99.9 9 14 592 592_CNP0430997 0.41706109158885846 0.5889001102106527 InChI=1S/C18H18N2O2/c21-17-15(11-13-7-3-1-4-8-13)19-18(22)16(20-17)12-14-9-5-2-6-10-14/h1-10,15-16H,11-12H2,(H,19,22)(H,20,21) 1266.0;348.0;753.0;696.0;1061.0;970.0;1061.0 2 85.0396:[C]([C])(C(=[N])[O])[N];91.0551:[c]1[c][c][c]c([c]1)[C];103.054:[c]1[c][c][c]c([c]1)[C][C];113.0344:C=1([C]N=C([C]N1)[O])[O];120.0807:[c]1[c][c][c]c([c]1)[C][C][N];130.0647:[c]1[c][c][c]c([c]1)[C][C][C]=[N];267.1497:[c]1[c][c][c]c([c]1)[C][C]N=C([C]([C]c2[c][c][c][c][c]2)[N])[O] 294.136827816 CNP0216668 C18H18N2O2 85.0396:[C3H4N2O]+H+;91.0551:[C7H7]+;103.054:[C8H8-H]+;113.0344:[C4H4N2O2]+H+;120.0807:[C8H8N+H]+H+;130.0647:[C9H7N]+H+;267.1497:[C17H17N2O+H]+H+ UHFFFAOYSA JUAPMRSLDANLAS 100.55391236746055 85.0396_131.4;91.0551_120.9;103.054_178.8;113.0344_48.9;120.0807_999.0;130.0647_110.4;267.1497_99.9 7 14 592 592_CNP0216668 1.0 0.5559547288658726 InChI=1S/C18H18N2O2/c1-20-11-10-15-16(4-3-5-17(15)20)19-18(21)12-13-6-8-14(22-2)9-7-13/h3-11H,12H2,1-2H3,(H,19,21) 808.0;1631.0;810.0;1324.0;2037.0;305.0;1684.0;1784.0 2 91.0551:[c]1[c]c([c][c][c]1)[C];103.054:[c]1[c][c][c]c([c][c])[c]1;113.0344:[c]1[c][c]c2c([c][c]n2)[c]1;120.0807:[c][c][c]c1[c][c][c]n1[C];121.0844:[c]1[c]c(c([c])[N])[c]n1[C];130.0647:[c]1[c][c]c2c([c][c]n2[C])[c]1;222.1279:[c]1[c][c]c2c([c][c]n2[C])c1N=[C][C]c([c])[c][c];223.1292:[c]1[c][c]c2c([c][c]n2[C])c1N=[C][C]c([c])[c][c] 294.136827816 CNP0325324 C18H18N2O2 91.0551:[C7H5+H]+H+;103.054:[C8H5+H]+H+;113.0344:[C8H5N-2H]+;120.0807:[C8H8N+H]+H+;121.0844:[C7H6N2+2H]+H+;130.0647:[C9H8N]+;222.1279:[C15H12N2+H]+H+;223.1292:[C15H12N2+2H]+H+ UHFFFAOYSA DWBJRBUGBCGFSV 94.92853222027296 91.0551_120.9;103.054_178.8;113.0344_48.9;120.0807_999.0;121.0844_52.6;130.0647_110.4;222.1279_115.7;223.1292_30.5 8 14 592 592_CNP0325324 0.4071151413914498 0.543034448662557 InChI=1S/C17H23ClO2/c1-4-6-8-9-10-12-14-17(20-15(3)19)16(18)13-11-7-5-2/h2,6-8,10-12,16-17H,4,9,13-14H2,1,3H3 796.0;348.0;808.0;908.0;1680.0;1780.0 2 85.0396:C([C])(=O)O[C][C];95.0856:[C]([C])[C]=[C][C][C]=[C];222.1279:C(#[C])[C]=[C][C][C]([C][C][C]=[C][C][C]=[C][C])Cl;223.1292:C(#[C])[C]=[C][C][C]([C][C][C]=[C][C][C]=[C][C])Cl;267.1497:[C]([C])[C]=[C][C][C]=[C][C][C]([C]([C][C]=[C][C])Cl)O[C][C];268.1548:[C]([C])[C]=[C][C][C]=[C][C][C]([C]([C][C]=[C][C])Cl)O[C][C] 294.138657656 CNP0268175 C17H23ClO2 85.0396:[C4H6O2-H]+;95.0856:[C7H11]+;222.1279:[C14H17Cl+H]+H+;223.1292:[C14H17Cl+2H]+H+;267.1497:[C16H22ClO+H]+H+;268.1548:[C16H22ClO+2H]+H+ UHFFFAOYSA BGGIZUWYKLVLGO 92.7224115203422 85.0396_131.4;95.0856_22.1;222.1279_115.7;223.1292_30.5;267.1497_99.9;268.1548_39.4 6 14 592 592_CNP0268175 0.3952156121584617 0.5232398721881963 InChI=1S/C12H23ClN2O4/c1-2-18-11(16)15-9-10-19-12(17)14-8-6-4-3-5-7-13/h2-10H2,1H3,(H,14,17)(H,15,16) 348.0;1161.0;305.0;405.0;961.0 2 103.054:[C]([C])OC(=N[C])[O];113.0344:[C]([C][N])OC(=N[C])[O];120.0807:[C]([C][C][C]Cl)[C][C];121.0844:[C]([C][C][C]Cl)[C][C];130.0647:[C]([C])N=C([O])O[C][C][N] 294.134634896 CNP0056834 C12H23ClN2O4 103.054:[C4H8NO2]+H+;113.0344:[C4H7N2O2-2H]+;120.0807:[C6H12Cl]+H+;121.0844:[C6H12Cl+H]+H+;130.0647:[C5H9N2O2]+H+ UHFFFAOYSA BTYDRDWOONUPEG 89.34251385409473 103.054_178.8;113.0344_48.9;120.0807_999.0;121.0844_52.6;130.0647_110.4 5 14 592 592_CNP0056834 0.39880132904790555 0.5091746586618116 InChI=1S/C13H18N4O4/c1-3-5-10(6-4-2)14-15-12-8-7-11(16(18)19)9-13(12)17(20)21/h7-9,15H,3-6H2,1-2H3 1487.0;1672.0;853.0;1224.0;1931.0;2031.0 2 113.0344:c([c])(c([c])N(=O)=O)[N];121.0844:[C]([C])[C][C]=N[N][c][c][c];222.1279:[C]([C])[C]C([C])=N[N]c1[c][c][c][c]c1N(=O)=O;223.1292:[C]([C])[C]C([C][C][C])=N[N]c([c])c([c])N(=O)=O;267.1497:[C]([C])[C]C([C][C][C])=N[N]c([c])c([c][c]N=O)N(=O)=O;268.1548:[C]([C])[C]C([C][C][C])=N[N]c([c])c([c][c]N=O)N(=O)=O 294.13280505599994 CNP0039208 C13H18N4O4 113.0344:[C4H3N2O2+H]+H+;121.0844:[C7H10N2-H]+;222.1279:[C11H13N3O2+2H]+H+;223.1292:[C11H17N3O2]+;267.1497:[C12H17N4O3+H]+H+;268.1548:[C12H17N4O3+2H]+H+ UHFFFAOYSA PUGYZTOHWZGYEY 86.94089730853862 113.0344_48.9;121.0844_52.6;222.1279_115.7;223.1292_30.5;267.1497_99.9;268.1548_39.4 6 14 592 592_CNP0039208 0.3865634119807676 0.5091746586618116 InChI=1S/C13H18N4O4/c1-3-4-5-6-10(2)14-15-12-8-7-11(16(18)19)9-13(12)17(20)21/h7-9,15H,3-6H2,1-2H3 1487.0;1672.0;853.0;1224.0;1931.0;2031.0 2 113.0344:c([c])(c([c])N(=O)=O)[N];121.0844:[C]([C])C([C])=N[N][c][c][c];222.1279:[C]([C])[C]C([C])=N[N]c1[c][c][c][c]c1N(=O)=O;223.1292:[C]([C])[C][C][C]C([C])=N[N]c([c])c([c])N(=O)=O;267.1497:[C]([C])[C][C][C]C([C])=N[N]c([c])c([c][c]N=O)N(=O)=O;268.1548:[C]([C])[C][C][C]C([C])=N[N]c([c])c([c][c]N=O)N(=O)=O 294.13280505599994 CNP0185296 C13H18N4O4 113.0344:[C4H3N2O2+H]+H+;121.0844:[C7H10N2-H]+;222.1279:[C11H13N3O2+2H]+H+;223.1292:[C11H17N3O2]+;267.1497:[C12H17N4O3+H]+H+;268.1548:[C12H17N4O3+2H]+H+ UHFFFAOYSA KTYJXSWYTPRVIA 86.94089730853862 113.0344_48.9;121.0844_52.6;222.1279_115.7;223.1292_30.5;267.1497_99.9;268.1548_39.4 6 14 592 592_CNP0185296 0.3869731225194747 0.4963803260554055 InChI=1S/C13H18N4O4/c1-2-4-14-13(19)16-9-8-7-20-12(21-8)10(11(9)18)17-6-3-5-15-17/h2-3,5-6,8-12,18H,1,4,7H2,(H2,14,16,19) 917.0;1101.0;1201.0;710.0;696.0;1532.0;2144.0 2 85.0396:[C]([C])N=C([N])[O];103.054:[C]([C][N]C(=[N])[O])[O];113.0344:[C]1[C]O[C]([C][C][O])O1;130.0647:[C]12[C]O[C]([C][C]([C]1)[O])O2;223.1292:[C](=[C])[C]N=C([N][C][C]([C]n1[c][c][c]n1)[O])[O];267.1497:[C]([C])N=C([N][C]1[C]([C])O[C][C]([C]1[O])n2[c][c][c]n2)[O];268.1548:[C](=[C])[C]N=C([N][C]1[C]([C])O[C][C]([C]1[O])n([c])n[c])[O] 294.13280505599994 CNP0006219 C13H18N4O4 85.0396:[C3H5N2O]+;103.054:[C3H5N2O2+H]+H+;113.0344:[C5H7O3-2H]+;130.0647:[C6H8O3+H]+H+;223.1292:[C10H14N4O2]+H+;267.1497:[C12H16N4O3+2H]+H+;268.1548:[C12H17N4O3+2H]+H+ UHFFFAOYSA YFLOJIKIFFZJFM 84.75628199365185 85.0396_131.4;103.054_178.8;113.0344_48.9;130.0647_110.4;223.1292_30.5;267.1497_99.9;268.1548_39.4 7 14 592 592_CNP0006219 0.3884664610095099 0.4963625378542075 InChI=1S/C13H18N4O4/c1-2-3-15-13(19)16-9-8-6-20-12(21-8)10(11(9)18)17-5-4-14-7-17/h2,4-5,7-12,18H,1,3,6H2,(H2,15,16,19) 917.0;1101.0;1201.0;710.0;696.0;1532.0;2145.0 2 85.0396:[C]([C])N=C([N])[O];103.054:[C]([C][N]C(=[N])[O])[O];113.0344:[C]1[C]O[C]([C][C][O])O1;130.0647:[C]12[C]O[C]([C][C]([C]1)[O])O2;223.1292:[C](=[C])[C]N=C([N][C][C]([C]n1[c][c]n[c]1)[O])[O];267.1497:[C]([C])N=C([N][C]1[C]([C])O[C][C]([C]1[O])n2[c][c]n[c]2)[O];268.1548:[C](=[C])[C]N=C([N][C]1[C]([C])O[C][C]([C]1[O])n([c])[c][n])[O] 294.13280505599994 CNP0179175 C13H18N4O4 85.0396:[C3H5N2O]+;103.054:[C3H5N2O2+H]+H+;113.0344:[C5H7O3-2H]+;130.0647:[C6H8O3+H]+H+;223.1292:[C10H14N4O2]+H+;267.1497:[C12H16N4O3+2H]+H+;268.1548:[C12H17N4O3+2H]+H+ UHFFFAOYSA ZPZSSNRPROYXAG 84.75324468190165 85.0396_131.4;103.054_178.8;113.0344_48.9;130.0647_110.4;223.1292_30.5;267.1497_99.9;268.1548_39.4 7 14 592 592_CNP0179175 0.38708599278694295 0.4821437721787657 InChI=1S/C12H20F2N2O4/c1-19-6-10(17)15-8-5-20-9(11(8)18)4-16-3-2-12(13,14)7-16/h8-9,11,18H,2-7H2,1H3,(H,15,17) 753.0;796.0;1192.0;713.0;1573.0 2 85.0396:[C]1[C]O[C][C]1[O];103.054:C([C]O[C])(=N[C])[O];130.0647:[C]1[C][C]([C]N1[C][C][O])F;222.1279:[C]1[C]C([C]N1[C][C]2[C]([C]([C]O2)[N])[O])(F)F;267.1497:[C]([C])([C]([C][C][N][C]C([C])(F)F)[O])N=C([C]O[C])[O] 294.13911356 CNP0241536 C12H20F2N2O4 85.0396:[C4H6O2-H]+;103.054:[C4H7NO2+H]+H+;130.0647:[C6H9FNO]+;222.1279:[C9H14F2N2O2+H]+H+;267.1497:[C11H18F2N2O3+2H]+H+ UHFFFAOYSA GCCZLERRZMJXSB 82.3254093106527 85.0396_131.4;103.054_178.8;130.0647_110.4;222.1279_115.7;267.1497_99.9 5 14 592 592_CNP0241536 0.39277764214856903 0.4795107974269134 InChI=1S/C13H18N4O4/c14-13(15)16-7-1-2-10(12(20)21)17-11(19)8-3-5-9(18)6-4-8/h3-6,10,18H,1-2,7H2,(H,17,19)(H,20,21)(H4,14,15,16) 753.0;753.0;610.0;1248.0;1324.0;2167.0 2 85.0396:[C]([C])[C]C(=O)[O];103.054:[C]([C])[C](C(=O)[O])[N];130.0647:[C]([C][C][N])[C](C(=O)[O])[N];223.1292:[C]([C][C])[C](C(=O)[O])[N][C]c1[c][c]c([c][c]1)[O];267.1497:[C]([C][C][N]C(=[N])[N])[C](C(=O)[O])[N]C(c([c][c])[c][c])=O;268.1548:[C]([C][C][N]C(=[N])[N])[C](C(=O)[O])[N][C][c][c][c]c([c])[O] 294.13280505600005 CNP0117973 C13H18N4O4 85.0396:[C4H6O2-H]+;103.054:[C4H7NO2+H]+H+;130.0647:[C5H10N2O2]+;223.1292:[C12H14NO3+2H]+H+;267.1497:[C12H17N4O3+H]+H+;268.1548:[C12H17N4O3+2H]+H+ UHFFFAOYSA OXFMZUXYRCDDRG 81.87583236564451 85.0396_131.4;103.054_178.8;130.0647_110.4;223.1292_30.5;267.1497_99.9;268.1548_39.4 6 14 592 592_CNP0117973 0.3907255582733625 0.4638238849546774 InChI=1S/C18H18N2O2/c21-18(20-11-9-14-5-2-1-3-6-14)13-22-17-8-4-7-16-15(17)10-12-19-16/h1-8,10,12,19H,9,11,13H2,(H,20,21) 1837.0;348.0;1729.0;808.0;613.0;713.0;708.0 2 85.0396:[c]([c])O[C][C][O];91.0551:[c]1[c][c][c]c([c]1)[C];95.0856:[c]([c])c([c][c])[C][C];103.054:[C]([C])N=C([C][O])[O];120.0807:[c]1[c][c][c]c([c]1)[C][C][N];121.0844:[c]1[c][c][c]c([c]1)[C][C][N];130.0647:[c]1[c][c][c]c([c]1)[C][C]N=[C] 294.136827816 CNP0361849 C18H18N2O2 85.0396:[C4H4O2]+H+;91.0551:[C7H7]+;95.0856:[C7H8+2H]+H+;103.054:[C4H7NO2+H]+H+;120.0807:[C8H9N]+H+;121.0844:[C8H9N+H]+H+;130.0647:[C9H8N]+ UHFFFAOYSA JJGAHQRBKCMWHS 79.19731287702528 85.0396_131.4;91.0551_120.9;95.0856_22.1;103.054_178.8;120.0807_999.0;121.0844_52.6;130.0647_110.4 7 14 592 592_CNP0361849 0.4085028731823134 0.4605407627945834 InChI=1S/C18H18N2O2/c21-17(15-7-3-1-4-8-15)19-11-13-20(14-12-19)18(22)16-9-5-2-6-10-16/h1-10H,11-14H2 1148.0;1596.0;1453.0;1596.0;2167.0 2 91.0551:[c]1[c][c][c]c([c]1)[C];120.0807:[c]1[c][c][c]c([c]1)[C][N][C];130.0647:[c]1[c][c][c]c([c]1)[C][N][C][C];267.1497:[c]1[c][c][c]c([c]1)[C][N][C][C]N([C])C(c2[c][c][c][c][c]2)=O;268.1548:[c]1[c][c][c]c([c]1)C(N2[C][C]N([C][C]2)[C]c([c][c])[c][c])=O 294.136827816 CNP0023898 C18H18N2O2 91.0551:[C7H5+H]+H+;120.0807:[C8H7N+2H]+H+;130.0647:[C9H9N-H]+;267.1497:[C17H16N2O+2H]+H+;268.1548:[C17H17N2O+2H]+H+ UHFFFAOYSA AIJTZIFDVSTZPB 78.63672412478398 91.0551_120.9;120.0807_999.0;130.0647_110.4;267.1497_99.9;268.1548_39.4 5 14 592 592_CNP0023898 0.37909830511830367 0.4596314368308358 InChI=1S/C18H18N2O2/c1-22-16-9-7-15(8-10-16)17(21)18-19-11-12-20(18)13-14-5-3-2-4-6-14/h2-12,17,21H,13H2,1H3 305.0;1325.0;1772.0;1326.0;1684.0;1784.0 2 91.0551:[c]1[c][c][c]c([c]1)[C];120.0807:[c]1[c][c][c]c([c]1)[C]n[c];121.0844:[c]([c])[c][C]n1[c][c]n[c]1;130.0647:[c]1[c][c][c]c([c]1)[C]n[c][c];222.1279:[c]1[c][c][c]c([c]1)[C]n2[c][c]nc2[C]c([c])[c][c];223.1292:[c]1[c][c][c]c([c]1)[C]n2[c][c]nc2[C]c([c])[c][c] 294.136827816 CNP0368939 C18H18N2O2 91.0551:[C7H7]+;120.0807:[C8H8N+H]+H+;121.0844:[C7H6N2+2H]+H+;130.0647:[C9H9N-H]+;222.1279:[C15H12N2+H]+H+;223.1292:[C15H12N2+2H]+H+ UHFFFAOYSA UFOHASJMBQKXIV 78.48145792311962 91.0551_120.9;120.0807_999.0;121.0844_52.6;130.0647_110.4;222.1279_115.7;223.1292_30.5 6 14 592 592_CNP0368939 0.373590004104627 0.4382333272850189 InChI=1S/C18H18N2O2/c1-22-15-7-8-17-16(11-15)14(12-20-17)9-10-19-18(21)13-5-3-2-4-6-13/h2-8,11-12,20H,9-10H2,1H3,(H,19,21) 808.0;1629.0;1729.0;708.0;1684.0;1784.0 2 113.0344:[c]1[c][c][c]c2[c][c]nc12;120.0807:[C][C]c1[c]nc([c])c1[c];121.0844:[C][C]c1[c]nc([c])c1[c];130.0647:[c]1[c][c][c]c([c]1)[C]=N[C][C];222.1279:[c]1[c][c][c]c([c]1)[C]=N[C][C]c2[c]nc([c])c2[c];223.1292:[c]1[c][c][c]c([c]1)[C]=N[C][C]c2[c]nc([c])c2[c] 294.136827816 CNP0362917 C18H18N2O2 113.0344:[C8H4N-H]+;120.0807:[C8H8N+H]+H+;121.0844:[C8H8N+2H]+H+;130.0647:[C9H8N]+;222.1279:[C15H12N2+H]+H+;223.1292:[C15H12N2+2H]+H+ UHFFFAOYSA DWVGVBWQQYLAFO 74.82775911275647 113.0344_48.9;120.0807_999.0;121.0844_52.6;130.0647_110.4;222.1279_115.7;223.1292_30.5 6 14 592 592_CNP0362917 0.39698383349442046 0.4382333272850189 InChI=1S/C18H18N2O2/c1-22-15-7-8-16-14(12-20-17(16)11-15)9-10-19-18(21)13-5-3-2-4-6-13/h2-8,11-12,20H,9-10H2,1H3,(H,19,21) 808.0;1629.0;1729.0;708.0;1684.0;1784.0 2 113.0344:[c]1[c][c][c]c2c1[c][c]n2;120.0807:[C][C]c1[c]nc([c])c1[c];121.0844:[C][C]c1[c]nc([c])c1[c];130.0647:[c]1[c][c][c]c([c]1)[C]=N[C][C];222.1279:[c]1[c][c][c]c([c]1)[C]=N[C][C]c2[c]nc([c])c2[c];223.1292:[c]1[c][c][c]c([c]1)[C]=N[C][C]c2[c]nc([c])c2[c] 294.136827816 CNP0385290 C18H18N2O2 113.0344:[C8H4N-H]+;120.0807:[C8H8N+H]+H+;121.0844:[C8H8N+2H]+H+;130.0647:[C9H8N]+;222.1279:[C15H12N2+H]+H+;223.1292:[C15H12N2+2H]+H+ UHFFFAOYSA LWKQDHIUSWDYSU 74.82775911275647 113.0344_48.9;120.0807_999.0;121.0844_52.6;130.0647_110.4;222.1279_115.7;223.1292_30.5 6 14 592 592_CNP0385290 0.3949270542696057 0.3767837975683355 InChI=1S/C18H18N2O2/c1-13(2)16-17(21)19(14-9-5-3-6-10-14)20(18(16)22)15-11-7-4-8-12-15/h3-13,16H,1-2H3 653.0;753.0 2 267.1497:[c]1[c][c][c]c([c]1)[N]N(c2[c][c][c][c][c]2)C([C][C]([C])[C])=O;268.1548:[c]1[c][c][c]c([c]1)[N]N(c2[c][c][c][c][c]2)C([C][C]([C])[C])=O 294.136827816 CNP0403020 C18H18N2O2 267.1497:[C17H18N2O]+H+;268.1548:[C17H18N2O+H]+H+ UHFFFAOYSA YCVWEUCCAOLSFZ 64.33533345513044 267.1497_99.9;268.1548_39.4 2 14 592 592_CNP0403020 0.35256134303267633 0.3410009239072216 InChI=1S/C17H23ClO2/c1-3-5-6-7-10-13-16(18)17(20)14-11-8-9-12-15(19)4-2/h3-4,15-17,19-20H,1-2,5-7,10,13-14H2 808.0;796.0;896.0;1060.0 2 103.054:[C](=[C])[C]C#CC#C[C];120.0807:[C]([C])[C][C][C][C]Cl;121.0844:[C]([C])[C][C][C][C]Cl;130.0647:[C]([C])[C][C][C][C][C]Cl 294.138657656 CNP0103233 C17H23ClO2 103.054:[C8H5+H]+H+;120.0807:[C6H11Cl+H]+H+;121.0844:[C6H11Cl+2H]+H+;130.0647:[C7H12Cl-H]+ UHFFFAOYSA MORPELUWUARUFU 58.225455260187495 103.054_178.8;120.0807_999.0;121.0844_52.6;130.0647_110.4 4 14 592 592_CNP0103233 0.34070502710105727 0.2957964891465345 InChI=1S/C18H18N2O2/c1-22-17-8-3-2-5-13(17)9-10-18(21)20-16-7-4-6-15-14(16)11-12-19-15/h2-8,11-12,19H,9-10H2,1H3,(H,20,21) 808.0;1772.0;708.0;2039.0;1684.0;1784.0 2 91.0551:[c]1[c][c]c([C])[c][c]1;95.0856:[c]([c][c][c][C][C])[c];103.054:[c]1[c][c]c([C][C])[c][c]1;113.0344:[c]1[c][c]c(c([c][c])[c]1)[N];222.1279:[c][c][c][c][C][C][C]=Nc1[c][c][c]c2c1[c][c]n2;223.1292:[c][c][c][c][C][C][C]=Nc1[c][c][c]c2c1[c][c]n2 294.136827816 CNP0167790 C18H18N2O2 91.0551:[C7H5+H]+H+;95.0856:[C7H8+2H]+H+;103.054:[C8H7]+;113.0344:[C8H5N-2H]+;222.1279:[C15H12N2+H]+H+;223.1292:[C15H12N2+2H]+H+ UHFFFAOYSA YFQHYNODQKPQEL 50.506858009593046 91.0551_120.9;95.0856_22.1;103.054_178.8;113.0344_48.9;222.1279_115.7;223.1292_30.5 6 14 592 592_CNP0167790 0.34665226778777186 0.2957964891465345 InChI=1S/C18H18N2O2/c1-22-14-8-5-13(6-9-14)7-10-18(21)20-17-4-2-3-16-15(17)11-12-19-16/h2-6,8-9,11-12,19H,7,10H2,1H3,(H,20,21) 808.0;1772.0;708.0;2039.0;1684.0;1784.0 2 91.0551:[c]1[c]c([c][c][c]1)[C];95.0856:[c][c]c([c][c])[C][C];103.054:[c]1[c]c([c][c][c]1)[C][C];113.0344:[c]1[c][c]c(c([c][c])[c]1)[N];222.1279:[c]1[c][c]c(c2[c][c]nc12)N=[C][C][C]c([c])[c][c];223.1292:[c]1[c][c]c(c2[c][c]nc12)N=[C][C][C]c([c])[c][c] 294.136827816 CNP0396681 C18H18N2O2 91.0551:[C7H5+H]+H+;95.0856:[C7H8+2H]+H+;103.054:[C8H7]+;113.0344:[C8H5N-2H]+;222.1279:[C15H12N2+H]+H+;223.1292:[C15H12N2+2H]+H+ UHFFFAOYSA ZASGMNLFCBIFBV 50.506858009593046 91.0551_120.9;95.0856_22.1;103.054_178.8;113.0344_48.9;222.1279_115.7;223.1292_30.5 6 14 592 592_CNP0396681 0.34697236983504776 0.2147022906573538 InChI=1S/C18H18N2O2/c21-17(13-15-7-3-1-4-8-15)19-11-12-20-18(22)14-16-9-5-2-6-10-16/h1-12H,13-14H2,(H,19,21)(H,20,22) 1061.0;348.0;1073.0;696.0;972.0 2 85.0396:[C](=[C]N=[C][O])[N];91.0551:[c]1[c][c][c]c([c]1)[C];103.054:[c]1[c][c][c]c([c]1)[C][C];113.0344:[C](=[C]N=[C][O])N=[C][O];130.0647:[c]1[c][c][c]c([c]1)[C][C]=N[C] 294.136827816 CNP0028493 C18H18N2O2 85.0396:[C3H3N2O+H]+H+;91.0551:[C7H7]+;103.054:[C8H5+H]+H+;113.0344:[C4H4N2O2]+H+;130.0647:[C9H7N]+H+ UHFFFAOYSA GWNRFCNOPWCXOJ 36.66013122689016 85.0396_131.4;91.0551_120.9;103.054_178.8;113.0344_48.9;130.0647_110.4 5 14 592 592_CNP0028493 0.32034286183389216 0.2121180775705838 InChI=1S/C18H18N2O2/c21-17-15(11-13-7-3-1-4-8-13)19-18(22)16(20-17)12-14-9-5-2-6-10-14/h1-12,17-22H 958.0;612.0;653.0;970.0;970.0 2 85.0396:C(=[C])([C]([N])[O])[N];91.0551:[c]1[c][c][c]c([c]1)[C];103.054:[c]1[c][c][c]c([c]1)[C]=[C];113.0344:[c]1[c][c][c]c([c]1)[C]=[C][C];130.0647:[c]1[c][c][c]c([c]1)[C]=[C][C][N] 294.136827816 CNP0079930 C18H18N2O2 85.0396:[C3H5N2O]+;91.0551:[C7H6]+H+;103.054:[C8H6]+H+;113.0344:[C9H5]+;130.0647:[C9H7N]+H+ UHFFFAOYSA XUIPZNFTGJUPBP 36.218880271489645 85.0396_131.4;91.0551_120.9;103.054_178.8;113.0344_48.9;130.0647_110.4 5 14 592 592_CNP0079930 0.31271559273003163 0.1687482032282705 InChI=1S/C18H18N2O2/c1-13(21)19-17-9-5-3-7-15(17)11-12-16-8-4-6-10-18(16)20-14(2)22/h3-12H,1-2H3,(H,19,21)(H,20,22) 1017.0;653.0;1629.0;972.0 2 91.0551:[c]1[c][c]c([C])[c][c]1;103.054:[c]1[c][c]c([C]=[C])[c][c]1;113.0344:[c]1[c][c]c([C]=[C][c])[c][c]1;130.0647:[c]1[c][c]c([C])c([c]1)N=[C][C] 294.136827816 CNP0036949 C18H18N2O2 91.0551:[C7H5+H]+H+;103.054:[C8H6]+H+;113.0344:[C9H6-H]+;130.0647:[C9H7N]+H+ UHFFFAOYSA RDMZSJZTXVYOQQ 28.813531777931395 91.0551_120.9;103.054_178.8;113.0344_48.9;130.0647_110.4 4 14 592 592_CNP0036949 0.30077982852651153 0.1687482032282705 InChI=1S/C18H18N2O2/c1-13(21)19-17-11-8-15(9-12-17)7-10-16-5-3-4-6-18(16)20-14(2)22/h3-12H,1-2H3,(H,19,21)(H,20,22) 1017.0;653.0;1629.0;972.0 2 91.0551:[c]1[c][c]c([C])[c][c]1;103.054:[c]1[c][c]c([C]=[C])[c][c]1;113.0344:[c]1[c][c]c([C]=[C][c])[c][c]1;130.0647:[c]1[c][c]c([C])c([c]1)N=[C][C] 294.136827816 CNP0064677 C18H18N2O2 91.0551:[C7H5+H]+H+;103.054:[C8H6]+H+;113.0344:[C9H6-H]+;130.0647:[C9H7N]+H+ UHFFFAOYSA NFULWUIXPPQFKX 28.813531777931395 91.0551_120.9;103.054_178.8;113.0344_48.9;130.0647_110.4 4 14 592 592_CNP0064677 0.3006777989840375 0.1687482032282705 InChI=1S/C18H18N2O2/c1-13(21)19-17-9-5-15(6-10-17)3-4-16-7-11-18(12-8-16)20-14(2)22/h3-12H,1-2H3,(H,19,21)(H,20,22) 1017.0;653.0;1629.0;972.0 2 91.0551:[c]1[c]c([C])[c][c][c]1;103.054:[C](=[C])c1[c][c][c][c][c]1;113.0344:[C](=[C][c])c1[c][c][c][c][c]1;130.0647:[c]1[c]c([C])[c][c]c1N=[C][C] 294.136827816 CNP0161195 C18H18N2O2 91.0551:[C7H5+H]+H+;103.054:[C8H6]+H+;113.0344:[C9H6-H]+;130.0647:[C9H7N]+H+ UHFFFAOYSA UVPMLXBZUJILHQ 28.813531777931395 91.0551_120.9;103.054_178.8;113.0344_48.9;130.0647_110.4 4 14 592 592_CNP0161195 0.3004150935938505 0.0919930110216616 InChI=1S/C23H18/c1-3-11-19(12-4-1)21-15-7-9-18-10-8-16-22(23(21)17-18)20-13-5-2-6-14-20/h1-16H,17H2 1324.0;1224.0;1772.0 2 91.0551:[c]1[c][c][c]c([c]1)-[c];103.054:[c]1[c][c][c]c([c]1)-[c][c];113.0344:[c]([c])c1[c][c][c][c][c][C]1 294.140850576 CNP0127814 C23H18 91.0551:[C7H5+H]+H+;103.054:[C8H6]+H+;113.0344:[C9H7-2H]+ UHFFFAOYSA QPEREZABUVXLNL 15.707684560259525 91.0551_120.9;103.054_178.8;113.0344_48.9 3 14 592 592_CNP0127814 0.28394282666504067 1.0 InChI=1S/C28H48/c1-19(2)20(3)10-11-21(4)24-14-15-25-23-13-12-22-9-7-8-17-27(22,5)26(23)16-18-28(24,25)6/h7-8,19-26H,9-18H2,1-6H3 696.0;796.0;348.0;1044.0;796.0;348.0;1244.0;696.0;1044.0;696.0;796.0;696.0;896.0 2 57.0692:[C]([C])[C][C];69.0699:[C]([C])[C]([C])[C];71.0854:[C]([C])([C])[C][C];81.0693:[C]1[C][C][C]([C])[C]1;83.085:[C][C][C]([C])[C][C];85.1011:[C]([C])([C])[C]([C])[C];91.0546:[C]1=[C][C][C]([C])[C][C]1;95.0852:[C]1=[C][C][C][C]([C])[C]1;97.1009:[C]([C])[C]([C])[C][C][C];109.1009:[C]1=[C][C][C]([C])[C]([C])[C]1;111.1174:[C]([C][C]([C])[C][C])[C][C];123.1166:[C]1=[C][C][C]([C][C])[C]([C])[C]1;324.2721:[C]1=[C][C][C]2[C][C][C]3[C]4[C][C][C]([C]([C])[C][C][C])C4([C])[C][C][C]3C2([C])[C]1 384.375601536 CNP0342960 C28H48 57.0692:[C4H8]+H+;69.0699:[C5H10-H]+;71.0854:[C5H11]+;81.0693:[C6H9]+;83.085:[C6H12-H]+;85.1011:[C6H13]+;91.0546:[C7H9-2H]+;95.0852:[C7H10]+H+;97.1009:[C7H13]+;109.1009:[C8H12]+H+;111.1174:[C8H16-H]+;123.1166:[C9H14]+H+;324.2721:[C24H38-2H]+ UHFFFAOYSA QRFANPLIZIVXBF 12.835732722710658 57.0692_5.1;69.0699_3.6;71.0854_17.8;81.0693_7.2;83.085_6.7;85.1011_20.0;91.0546_2.3;95.0852_21.6;97.1009_6.7;109.1009_4.4;111.1174_2.8;123.1166_3.4;324.2721_3.1 13 30 1155 1155_CNP0342960 1.0 0.998811139716055 InChI=1S/C28H48/c1-19(2)20(3)10-11-21(4)24-14-17-28(22(24)5)18-15-25-26(28)13-12-23-9-7-8-16-27(23,25)6/h19-21,23,25-26H,7-18H2,1-6H3 696.0;796.0;348.0;1044.0;796.0;348.0;1244.0;796.0;696.0;796.0;696.0;796.0;896.0 2 57.0692:[C]([C][C])[C];69.0699:[C]([C])[C]([C])[C];71.0854:[C]([C])([C])[C][C];81.0693:[C]([C])([C])[C]=[C][C];83.085:[C][C][C]([C])[C][C];85.1011:[C]([C])([C])[C]([C])[C];91.0546:[C]1[C][C]=C([C])[C]1[C];95.0852:[C]1[C][C][C][C]([C])[C]1;97.1009:[C]1[C][C][C][C]([C])[C]1;109.1009:[C]1[C][C][C]([C])[C]([C])[C]1;111.1174:[C]1[C][C][C]([C])[C]([C])[C]1;123.1166:[C]1[C][C][C]([C][C])[C]([C])[C]1;324.2721:[C]1[C][C][C]2[C][C][C]3[C]([C][C]C43[C][C]C([C]([C])[C][C][C])=C4[C])C2([C])[C]1 384.375601536 CNP0263831 C28H48 57.0692:[C4H8]+H+;69.0699:[C5H10-H]+;71.0854:[C5H11]+;81.0693:[C6H9]+;83.085:[C6H12-H]+;85.1011:[C6H13]+;91.0546:[C7H9-2H]+;95.0852:[C7H12-H]+;97.1009:[C7H12]+H+;109.1009:[C8H14-H]+;111.1174:[C8H14]+H+;123.1166:[C9H16-H]+;324.2721:[C24H38-2H]+ UHFFFAOYSA HOYUSOOOEKTXOW 12.820472829861291 57.0692_5.1;69.0699_3.6;71.0854_17.8;81.0693_7.2;83.085_6.7;85.1011_20.0;91.0546_2.3;95.0852_21.6;97.1009_6.7;109.1009_4.4;111.1174_2.8;123.1166_3.4;324.2721_3.1 13 30 1155 1155_CNP0263831 0.9993876183468059 0.9851094573069804 InChI=1S/C28H48/c1-19(2)9-7-10-20(3)24-14-15-25-22-12-13-23-21(4)11-8-17-27(23,5)26(22)16-18-28(24,25)6/h8,11,19-26H,7,9-10,12-18H2,1-6H3 348.0;696.0;348.0;1044.0;1044.0;348.0;1244.0;1044.0;796.0;696.0;1044.0;696.0;896.0 2 57.0692:[C]([C])([C])[C];69.0699:[C](=[C][C])[C][C];71.0854:[C]([C])[C]([C])[C];81.0693:[C]1[C][C][C]([C])[C]1;83.085:[C]([C])[C]([C])[C][C];85.1011:[C]([C][C])[C]([C])[C];91.0546:[C]1=[C][C][C]([C])[C][C]1;95.0852:[C]1[C][C]C([C])([C])[C]1;97.1009:[C]([C][C][C][C])[C][C];109.1009:[C]1=[C][C][C]([C])[C][C]1[C];111.1174:[C]([C][C][C]([C])[C])[C][C];123.1166:[C]1=[C][C][C]([C])[C]([C])[C]1[C];324.2721:[C][C][C][C][C]1[C][C][C]2[C]3[C][C][C]4[C]([C])[C]=[C][C]C4([C])[C]3[C][C]C12[C] 384.375601536 CNP0235760 C28H48 57.0692:[C4H9]+;69.0699:[C5H8]+H+;71.0854:[C5H11]+;81.0693:[C6H9]+;83.085:[C6H11]+;85.1011:[C6H13]+;91.0546:[C7H9-2H]+;95.0852:[C7H11]+;97.1009:[C7H14-H]+;109.1009:[C8H12]+H+;111.1174:[C8H15]+;123.1166:[C9H14]+H+;324.2721:[C24H38-2H]+ UHFFFAOYSA KBXBJCBDXNLYHI 12.644601696606946 57.0692_5.1;69.0699_3.6;71.0854_17.8;81.0693_7.2;83.085_6.7;85.1011_20.0;91.0546_2.3;95.0852_21.6;97.1009_6.7;109.1009_4.4;111.1174_2.8;123.1166_3.4;324.2721_3.1 13 30 1155 1155_CNP0235760 0.9926549365972759 0.6037185574755177 InChI=1S/C28H48/c1-7-19-9-10-21-20(19)13-17-27(5)22(21)11-12-24-26(4)16-8-15-25(2,3)23(26)14-18-28(24,27)6/h19-24H,7-18H2,1-6H3 696.0;796.0;696.0;1044.0;796.0;696.0;796.0;696.0;796.0;696.0;796.0 2 57.0692:[C]([C])[C][C];69.0699:[C]([C])[C]([C])[C];71.0854:[C]([C])[C]([C])[C];81.0693:[C]1[C][C]([C])[C][C]1;83.085:[C]([C][C])[C]([C])[C];85.1011:[C]([C][C])[C]([C])[C];95.0852:[C]([C])[C]1[C][C][C][C]1;97.1009:[C]([C])[C]1[C][C][C][C]1;109.1009:[C]([C])[C]1[C][C][C][C]1[C];111.1174:[C]([C])[C]1[C][C][C][C]1[C];123.1166:[C]([C])[C]1[C][C][C][C]1[C][C] 384.375601536 CNP0220263 C28H48 57.0692:[C4H8]+H+;69.0699:[C5H10-H]+;71.0854:[C5H10]+H+;81.0693:[C6H9]+;83.085:[C6H12-H]+;85.1011:[C6H12]+H+;95.0852:[C7H12-H]+;97.1009:[C7H12]+H+;109.1009:[C8H14-H]+;111.1174:[C8H14]+H+;123.1166:[C9H16-H]+ UHFFFAOYSA RLPRHPNFVLCDPC 7.749170043496178 57.0692_5.1;69.0699_3.6;71.0854_17.8;81.0693_7.2;83.085_6.7;85.1011_20.0;95.0852_21.6;97.1009_6.7;109.1009_4.4;111.1174_2.8;123.1166_3.4 11 30 1155 1155_CNP0220263 0.8027406470687356 0.5779661783278742 InChI=1S/C28H48/c1-7-19-10-11-23-24-13-12-22-20-9-8-15-25(2,3)21(20)14-16-27(22,5)28(24,6)18-17-26(19,23)4/h19-24H,7-18H2,1-6H3 696.0;796.0;696.0;1044.0;796.0;696.0;1044.0;1144.0;796.0;696.0;796.0 2 57.0692:[C]([C])[C][C];69.0699:[C]([C])[C]([C])[C];71.0854:[C]([C])[C]([C])[C];81.0693:[C]1[C][C][C]([C])[C]1;83.085:[C][C][C][C]([C])[C];85.1011:[C][C][C][C]([C])[C];95.0852:[C]1[C][C]([C])[C]([C])[C]1;97.1009:[C]1[C][C]([C])[C]([C])[C]1;109.1009:[C]1[C][C]C([C])([C])[C][C]1;111.1174:[C]1[C][C]C([C])([C])[C][C]1;123.1166:[C]1[C][C]C([C])([C])[C]([C])[C]1 384.375601536 CNP0221851 C28H48 57.0692:[C4H8]+H+;69.0699:[C5H10-H]+;71.0854:[C5H10]+H+;81.0693:[C6H9]+;83.085:[C6H12-H]+;85.1011:[C6H12]+H+;95.0852:[C7H11]+;97.1009:[C7H11+H]+H+;109.1009:[C8H14-H]+;111.1174:[C8H14]+H+;123.1166:[C9H16-H]+ UHFFFAOYSA JBRVDKIPEFRBSG 7.418619387783118 57.0692_5.1;69.0699_3.6;71.0854_17.8;81.0693_7.2;83.085_6.7;85.1011_20.0;95.0852_21.6;97.1009_6.7;109.1009_4.4;111.1174_2.8;123.1166_3.4 11 30 1155 1155_CNP0221851 0.790037761652806 0.5779661783278742 InChI=1S/C28H48/c1-7-19-12-16-26(4)21(19)13-18-28(6)24(26)11-10-23-20-9-8-15-25(2,3)22(20)14-17-27(23,28)5/h19-24H,7-18H2,1-6H3 696.0;796.0;696.0;1044.0;796.0;696.0;1044.0;1144.0;796.0;696.0;796.0 2 57.0692:[C]([C])([C])[C];69.0699:[C]([C])[C]([C])[C];71.0854:[C]([C])[C]([C])[C];81.0693:[C]1[C][C][C][C]1[C];83.085:[C][C][C][C]([C])[C];85.1011:[C][C][C][C]([C])[C];95.0852:[C]1[C][C]([C])[C][C]1[C];97.1009:[C]1[C][C]([C])[C][C]1[C];109.1009:[C]([C])[C]1[C][C][C]([C])[C]1;111.1174:[C]([C])[C]1[C][C][C]([C])[C]1;123.1166:[C]1[C][C]C([C])([C])[C]([C])[C]1 384.375601536 CNP0401401 C28H48 57.0692:[C4H8]+H+;69.0699:[C5H10-H]+;71.0854:[C5H10]+H+;81.0693:[C6H9]+;83.085:[C6H12-H]+;85.1011:[C6H12]+H+;95.0852:[C7H11]+;97.1009:[C7H11+H]+H+;109.1009:[C8H14-H]+;111.1174:[C8H14]+H+;123.1166:[C9H16-H]+ UHFFFAOYSA YOWUJGOPPFZUDE 7.418619387783118 57.0692_5.1;69.0699_3.6;71.0854_17.8;81.0693_7.2;83.085_6.7;85.1011_20.0;95.0852_21.6;97.1009_6.7;109.1009_4.4;111.1174_2.8;123.1166_3.4 11 30 1155 1155_CNP0401401 0.790037761652806 0.5721602143814886 InChI=1S/C28H48/c1-19-8-7-14-26(4)22(19)13-17-28(6)24(26)10-9-23-21-18-25(2,3)15-11-20(21)12-16-27(23,28)5/h19-24H,7-18H2,1-6H3 696.0;796.0;696.0;1492.0;796.0;696.0;1044.0;1144.0;796.0;696.0;796.0 2 57.0692:[C]([C])[C][C];69.0699:C([C])([C])([C])[C];71.0854:C([C])([C])([C])[C];81.0693:[C]([C])[C]([C])[C][C];83.085:[C]([C])C([C])([C])[C];85.1011:[C]([C])C([C])([C])[C];95.0852:[C]1[C][C][C]([C])[C][C]1;97.1009:[C]1[C][C][C]([C])[C][C]1;109.1009:[C]1[C][C][C][C]C1([C])[C];111.1174:[C]1[C][C][C][C]C1([C])[C];123.1166:[C]1[C][C]([C])[C][C]C1([C])[C] 384.375601536 CNP0293414 C28H48 57.0692:[C4H8]+H+;69.0699:[C5H10-H]+;71.0854:[C5H10]+H+;81.0693:[C6H10-H]+;83.085:[C6H12-H]+;85.1011:[C6H12]+H+;95.0852:[C7H11]+;97.1009:[C7H11+H]+H+;109.1009:[C8H14-H]+;111.1174:[C8H14]+H+;123.1166:[C9H16-H]+ UHFFFAOYSA PHMUZXUQMBRCKE 7.344095586369617 57.0692_5.1;69.0699_3.6;71.0854_17.8;81.0693_7.2;83.085_6.7;85.1011_20.0;95.0852_21.6;97.1009_6.7;109.1009_4.4;111.1174_2.8;123.1166_3.4 11 30 1155 1155_CNP0293414 0.787001904943477 1.0 InChI=1S/C14H29NO/c1-12(2)5-6-14(7-9-15)8-10-16-13(3,4)11-14/h12H,5-11,15H2,1-4H3 1244.0;1244.0;1113.0;1101.0;796.0 2 81.069:[C]([C][C]([C])[C])[C];95.0864:[C]([C][C]([C])[C])[C][C];109.1007:[C]([C][C]([C])[C])[C][C][C];111.0787:[C]1[C][C][C]C([C])([C])O1;151.1492:[C]([C][C]([C])[C])C([C][C])([C][C])[C] 227.224914548 CNP0331642 C14H29NO 81.069:[C6H11-2H]+;95.0864:[C7H13-2H]+;109.1007:[C8H14-H]+;111.0787:[C7H12O-H]+;151.1492:[C11H20-H]+ UHFFFAOYSA NDWXIYYHLSYDIT 47.024365264452726 81.069_88.1;95.0864_161.6;109.1007_82.3;111.0787_66.1;151.1492_60.2 5 36 1161 1161_CNP0331642 1.0 1.0 InChI=1S/C14H29NO/c1-4-5-6-7-14(8-10-15)9-11-16-13(2,3)12-14/h4-12,15H2,1-3H3 1244.0;1244.0;1113.0;1101.0;796.0 2 81.069:[C]([C])[C][C][C][C];95.0864:[C]([C])[C][C][C][C][C];109.1007:[C]([C])[C][C][C][C][C][C];111.0787:[C]1[C][C][C]C([C])([C])O1;151.1492:[C]([C])[C][C][C]C([C][C])([C][C])[C] 227.224914548 CNP0401968 C14H29NO 81.069:[C6H11-2H]+;95.0864:[C7H13-2H]+;109.1007:[C8H14-H]+;111.0787:[C7H12O-H]+;151.1492:[C11H20-H]+ UHFFFAOYSA KHLSOOHKLMLAIT 47.024365264452726 81.069_88.1;95.0864_161.6;109.1007_82.3;111.0787_66.1;151.1492_60.2 5 36 1161 1161_CNP0401968 1.0 0.9019322222567228 InChI=1S/C14H29NO/c1-3-4-5-6-7-8-9-10-11-12-14(16)13(2)15/h10-11,13-14,16H,3-9,12,15H2,1-2H3 696.0;796.0;796.0;796.0;653.0 2 60.045:[C]([C][N])[O];81.069:[C]([C])[C][C][C]=[C];95.0864:[C]([C])[C][C][C][C]=[C];109.1007:[C]([C])[C][C][C][C][C]=[C];111.0787:[C]([C])=[C][C][C]([C][C])[O] 227.224914548 CNP0214968 C14H29NO 60.045:[C2H5NO]+H+;81.069:[C6H10-H]+;95.0864:[C7H12-H]+;109.1007:[C8H14-H]+;111.0787:[C7H11O]+ UHFFFAOYSA APIMNRBWCSRKIX 42.41279026317969 60.045_58.8;81.069_88.1;95.0864_161.6;109.1007_82.3;111.0787_66.1 5 36 1161 1161_CNP0214968 0.8717867478795609 0.8757148013374617 InChI=1S/C14H29NO/c1-3-4-5-6-7-8-9-10-11-12-14(16)13(2)15/h4-5,13-14,16H,3,6-12,15H2,1-2H3 696.0;796.0;796.0;796.0;853.0 2 60.045:[C]([C][N])[O];81.069:[C]([C])=[C][C][C][C];95.0864:[C]([C])=[C][C][C][C][C];109.1007:[C]([C])=[C][C][C][C][C][C];111.0787:[C]([C])[C][C][C]([C][C])[O] 227.224914548 CNP0203668 C14H29NO 60.045:[C2H5NO]+H+;81.069:[C6H10-H]+;95.0864:[C7H12-H]+;109.1007:[C8H14-H]+;111.0787:[C7H13O-2H]+ UHFFFAOYSA BVWZJMSWYIKRNF 41.17993268558045 60.045_58.8;81.069_88.1;95.0864_161.6;109.1007_82.3;111.0787_66.1 5 36 1161 1161_CNP0203668 0.9622673104478079 0.7759714859932819 InChI=1S/C14H29NO/c1-3-4-5-6-7-8-9-10-11-12-14(16)13(2)15/h3,13-14,16H,1,4-12,15H2,2H3 696.0;1160.0;1160.0;1160.0;853.0 2 60.045:[C]([C][N])[O];81.069:[C]([C])[C][C][C][C];95.0864:[C]([C])[C][C][C][C][C];109.1007:[C]([C])[C][C][C][C][C][C];111.0787:[C]([C])[C][C][C]([C][C])[O] 227.224914548 CNP0268996 C14H29NO 60.045:[C2H5NO]+H+;81.069:[C6H11-2H]+;95.0864:[C7H13-2H]+;109.1007:[C8H15-2H]+;111.0787:[C7H13O-2H]+ UHFFFAOYSA KLWPMNOQFSPVII 36.48956659214825 60.045_58.8;81.069_88.1;95.0864_161.6;109.1007_82.3;111.0787_66.1 5 36 1161 1161_CNP0268996 0.9585531894786761 0.2549065273135182 InChI=1S/C14H29NO/c1-3-5-6-7-8-9-10-11-12-13-14(16)15-4-2/h3-13H2,1-2H3,(H,15,16) 853.0;853.0 2 60.045:C([C])(=[N])[O];111.0787:[C]([C])[C][C][C]C(=[N])[O] 227.224914548 CNP0001305 C14H29NO 60.045:[C2H3NO+2H]+H+;111.0787:[C6H11NO-2H]+ UHFFFAOYSA FEQGPEABBFYLNO 11.986817648684076 60.045_58.8;111.0787_66.1 2 36 1161 1161_CNP0001305 0.5871019975005567 0.2549065273135182 InChI=1S/C14H29NO/c1-4-5-6-7-8-9-10-11-14(16)15-12-13(2)3/h13H,4-12H2,1-3H3,(H,15,16) 853.0;853.0 2 60.045:C([C])(=[N])[O];111.0787:[C]([C])[C][C][C]C(=[N])[O] 227.224914548 CNP0308804 C14H29NO 60.045:[C2H3NO+2H]+H+;111.0787:[C6H11NO-2H]+ UHFFFAOYSA JIOJLCAPGHFHDI 11.986817648684076 60.045_58.8;111.0787_66.1 2 36 1161 1161_CNP0308804 0.5873308289052828 0.249318246308474 InChI=1S/C14H29NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h2-13H2,1H3,(H2,15,16) 448.0;1161.0 2 60.045:C([C])(=[N])[O];111.0787:[C]([C])[C][C][C][C][C][O] 227.224914548 CNP0178369 C14H29NO 60.045:[C2H4NO+H]+H+;111.0787:[C7H13O-2H]+ UHFFFAOYSA QEALYLRSRQDCRA 11.724032281502478 60.045_58.8;111.0787_66.1 2 36 1161 1161_CNP0178369 0.6351175216027822 1.0 InChI=1S/C13H21NO3/c1-14(2)9-13(17-5)10-6-7-11(15-3)12(8-10)16-4/h6-8,13H,9H2,1-5H3 1572.0;808.0;908.0;708.0;708.0;708.0 2 95.0487:[c][c]c([c])[C]O[C];107.0493:[c]1[c][c][c]c([c]1)O[C];108.0524:[c]1[c][c][c]c([c]1)O[C];149.0596:[c]1[c]c([c]c([c]1)O[C])[C]O[C];150.0628:[c]1[c]c([c]c([c]1)O[C])[C]O[C];167.0696:[c]1[c]c([c]c(c1[O])O[C])[C]O[C] 239.152143532 CNP0382666 C13H21NO3 95.0487:[C6H7O]+;107.0493:[C7H5O+H]+H+;108.0524:[C7H5O+2H]+H+;149.0596:[C9H9O2]+;150.0628:[C9H9O2]+H+;167.0696:[C9H10O3]+H+ UHFFFAOYSA JDECRXOMHIGGFQ 108.2217362408229 95.0487_20.0;107.0493_999.0;108.0524_79.1;149.0596_253.9;150.0628_28.3;167.0696_33.3 6 18 669 669_CNP0382666 1.0 0.9174807465894604 InChI=1S/C13H21NO3/c1-14(2)7-6-10-8-11(15-3)13(17-5)12(9-10)16-4/h8-9H,6-7H2,1-5H3 1572.0;1729.0;1629.0;708.0;708.0;348.0 2 95.0487:c([C])([c])[c][c]O[C];107.0493:[C][C]c([c])[c][c]O[C];108.0524:[C][C]c([c])[c][c]O[C];149.0596:c1([C])[c][c]c(c([c]1)O[C])O[C];150.0628:c1([C])[c][c]c(c([c]1)O[C])O[C];167.0696:[c]1[c]c(c(c([c]1)O[C])O[C])O[C] 239.152143532 CNP0207102 C13H21NO3 95.0487:[C6H7O]+;107.0493:[C7H9O-2H]+;108.0524:[C7H9O-H]+;149.0596:[C9H9O2]+;150.0628:[C9H9O2]+H+;167.0696:[C9H11O3]+ UHFFFAOYSA BTSKBPJWJZFTPQ 99.29135936343786 95.0487_20.0;107.0493_999.0;108.0524_79.1;149.0596_253.9;150.0628_28.3;167.0696_33.3 6 18 669 669_CNP0207102 0.9832136472224915 0.7184671092054321 InChI=1S/C13H21NO3/c1-8(7-15)14-9(2)12-10(16)5-13(3,4)6-11(12)17/h8,14-15H,5-7H2,1-4H3 696.0;1408.0;1244.0;1201.0;1248.0;753.0;653.0;1144.0 2 57.0695:[C]([C])([C])[C];95.0487:C([C][C]([C])[C])([C])=O;108.0524:[C]([C])[N]C([C])=[C][C]=O;121.0641:[C]([C])=[C]C([C][C]([C])[C])=O;147.0794:[C]([C])=C1[C][C]C([C])([C])[C]C1=O;149.0596:C1([C]C([C])([C])[C]C(C1=[C])=O)=O;150.0628:C1([C]C([C])([C])[C]C(C1=[C])=O)=O;167.0696:[C]([C][O])[N]C([C])=C([C]=O)C([C])=O 239.152143532 CNP0175787 C13H21NO3 57.0695:[C4H8]+H+;95.0487:[C6H8O-H]+;108.0524:[C6H8NO-2H]+;121.0641:[C8H11O-2H]+;147.0794:[C10H13O-2H]+;149.0596:[C9H10O2-H]+;150.0628:[C9H10O2]+;167.0696:[C8H10NO3-H]+ UHFFFAOYSA FTLHNIXLGIBNQX 77.75375799013678 57.0695_41.6;95.0487_20.0;108.0524_79.1;121.0641_33.3;147.0794_21.6;149.0596_253.9;150.0628_28.3;167.0696_33.3 8 18 669 669_CNP0175787 0.7897419908349016 0.490864711400848 InChI=1S/C16H18N2/c1-12(2)8-9-14(17)10-13-11-18(3)16-7-5-4-6-15(13)16/h4-11H,1,17H2,2-3H3/p+1 917.0;653.0;2037.0;1672.0;1225.0;917.0 2 77.0383:[C](=[C]C(=[C])[C])[C];91.0539:[C](=[C]C(=[C])[C])[C]=[C];107.0493:[c]([C]=C([C])[N+])[c]n[C];119.0487:c1([C]=[C][N+])[c]n([C])[c][c]1;163.1118:[C](=[C]C(=[C])[C])C(=[C][c][c]n[C])[N+];167.0696:[c]1[c][c]c2c([C]=[C][C])[c]n([C])c2[c]1 239.15427502809 CNP0426527 C16H19N2+ 77.0383:[C6H5]+;91.0539:[C7H7]+;107.0493:[C6H9N2-2H]+;119.0487:[C7H8N2-H]+;163.1118:[C10H15N2]+;167.0696:[C12H9N]+ UHFFFAOYSA XIYULISWVADXQP 53.12223132715023 77.0383_27.5;91.0539_23.7;107.0493_999.0;119.0487_19.6;163.1118_16.7;167.0696_33.3 6 18 669 669_CNP0426527 0.6880659486000327 0.4466985218468302 InChI=1S/C13H21NO3/c1-7-9(5-15)8-3-12-13(16)4-11(14(12)2)10(8)6-17-7/h7-12,15H,3-6H2,1-2H3 1144.0;1406.0;1256.0;1213.0 2 95.0487:[C]1([C])[C][C][C][C]O1;107.0493:[C]1[C][C]C([C][C][C]1)=O;108.0524:[C]1([C])[C]([C])[C][C][C]O1;150.0628:[C]1[C][C]2C([C][C]([C]1[C][O])[N]2)=O 239.152143532 CNP0172293 C13H21NO3 95.0487:[C6H8O-H]+;107.0493:[C7H8O-H]+;108.0524:[C7H10O-2H]+;150.0628:[C8H10NO2-2H]+ UHFFFAOYSA JXWVFTVEPDABMO 48.34248961047312 95.0487_20.0;107.0493_999.0;108.0524_79.1;150.0628_28.3 4 18 669 669_CNP0172293 0.6722163647985316 0.279343850363291 InChI=1S/C13H21NO3/c1-3-4-5-6-7-8-9-12(10-13(16)17)14-11(2)15/h5-8,12H,3-4,9-10H2,1-2H3,(H,14,15)(H,16,17) 612.0;853.0;665.0;1060.0 2 57.0695:[C]([C])[C][C];150.0628:[C]([C])=[C][C]=[C][C][C][C]C(=O)[O];163.1118:[C]([C])[C][C]=[C][C]=[C][C][C][C][C]=O;167.0696:[C]([C])=[C][C][C]([C]C(=O)[O])N=[C][O] 239.152143532 CNP0348328 C13H21NO3 57.0695:[C4H8]+H+;150.0628:[C9H12O2-2H]+;163.1118:[C11H15O]+;167.0696:[C8H10NO3-H]+ UHFFFAOYSA BSATYPPYQRYOBE 30.23107649451199 57.0695_41.6;150.0628_28.3;163.1118_16.7;167.0696_33.3 4 18 669 669_CNP0348328 0.5901902222265566 0.2775878186229823 InChI=1S/C13H21NO3/c1-4-8(2)13(16)17-12-6-9-5-10(15)7-11(12)14(9)3/h4,9-12,15H,5-7H2,1-3H3 448.0;1539.0;1639.0;1506.0;853.0 2 57.0695:[C]([C])=[C][C];95.0487:[C]([C])=C([C])[C]O[C];108.0524:[C]([C])=C([C])[C]O[C][C];150.0628:[C]([C])=C([C])C(=O)O[C]([C][C])[C];167.0696:[C]12[C][C]([C][C]([C]([C]1)O[C]=O)[N]2)[O] 239.152143532 CNP0171339 C13H21NO3 57.0695:[C4H7+H]+H+;95.0487:[C6H8O-H]+;108.0524:[C7H10O-2H]+;150.0628:[C9H12O2-2H]+;167.0696:[C8H11NO3-2H]+ UHFFFAOYSA FSTVJNLNEVDORU 30.04103569068178 57.0695_41.6;95.0487_20.0;108.0524_79.1;150.0628_28.3;167.0696_33.3 5 18 669 669_CNP0171339 0.5897367712108746 0.2775878186229823 InChI=1S/C13H21NO3/c1-8(2)4-13(16)17-12-6-9-5-10(15)7-11(12)14(9)3/h4,9-12,15H,5-7H2,1-3H3 448.0;1539.0;1639.0;1506.0;853.0 2 57.0695:C([C])([C])=[C];95.0487:C([C])([C])=[C][C]O[C];108.0524:C([C])([C])=[C][C]O[C][C];150.0628:C([C])([C])=[C]C(=O)O[C]([C][C])[C];167.0696:[C]12[C][C]([C][C]([C]([C]1)O[C]=O)[N]2)[O] 239.152143532 CNP0176685 C13H21NO3 57.0695:[C4H7+H]+H+;95.0487:[C6H8O-H]+;108.0524:[C7H10O-2H]+;150.0628:[C9H12O2-2H]+;167.0696:[C8H11NO3-2H]+ UHFFFAOYSA QZYYERCILYTPQO 30.04103569068178 57.0695_41.6;95.0487_20.0;108.0524_79.1;150.0628_28.3;167.0696_33.3 5 18 669 669_CNP0176685 0.5896785293442244 0.2773915551906125 InChI=1S/C13H21NO3/c1-3-9(2)13(16)17-11-5-7-14-6-4-10(8-15)12(11)14/h4,9,11-12,15H,3,5-8H2,1-2H3 348.0;1213.0;796.0;1101.0 2 57.0695:[C]([C])[C][C];108.0524:[C]1[C]=C([C][O])[C]([C])[N]1;150.0628:[C]1[C]=[C][C]2[C]([C][C]N12)O[C]=O;167.0696:[C]1[C][C]([C](C(=[C])[C][O])[N]1)O[C]=O 239.152143532 CNP0175245 C13H21NO3 57.0695:[C4H9]+;108.0524:[C6H8NO-2H]+;150.0628:[C8H9NO2-H]+;167.0696:[C8H10NO3-H]+ UHFFFAOYSA NSBSOFPYQQNEGC 30.01979572127014 57.0695_41.6;108.0524_79.1;150.0628_28.3;167.0696_33.3 4 18 669 669_CNP0175245 0.5879123004439253 0.2773915551906125 InChI=1S/C13H21NO3/c1-9(2)7-12(16)17-11-4-6-14-5-3-10(8-15)13(11)14/h3,9,11,13,15H,4-8H2,1-2H3 348.0;1213.0;796.0;1101.0 2 57.0695:[C]([C])([C])[C];108.0524:[C]1[C]=C([C][O])[C]([C])[N]1;150.0628:[C]1[C]=[C][C]2[C]([C][C]N12)O[C]=O;167.0696:[C]1[C]=C([C][O])[C]([C]OC([C])=O)[N]1 239.152143532 CNP0325001 C13H21NO3 57.0695:[C4H9]+;108.0524:[C6H8NO-2H]+;150.0628:[C8H9NO2-H]+;167.0696:[C8H10NO3-H]+ UHFFFAOYSA SWCIESZPKCXJQZ 30.01979572127014 57.0695_41.6;108.0524_79.1;150.0628_28.3;167.0696_33.3 4 18 669 669_CNP0325001 0.5879123004439253 0.2615601470669842 InChI=1S/C13H21NO3/c1-9(2)6-13(16)17-8-10-11-4-3-5-14(11)7-12(10)15/h6,10-12,15H,3-5,7-8H2,1-2H3 448.0;1291.0;1639.0;1213.0;1465.0 2 57.0695:C([C])([C])=[C];95.0487:C([C])([C])=[C][C]O[C];108.0524:C([C])([C])=[C][C]O[C][C];150.0628:C([C])([C])=[C]C(=O)O[C][C][C][C];167.0696:[C]1([C]OC([C])=O)[C]([C])[N][C][C]1[O] 239.152143532 CNP0262345 C13H21NO3 57.0695:[C4H7+H]+H+;95.0487:[C6H9O-2H]+;108.0524:[C7H10O-2H]+;150.0628:[C9H12O2-2H]+;167.0696:[C8H11NO3-2H]+ UHFFFAOYSA BZRLPHQZAKGEOT 28.306493246994023 57.0695_41.6;95.0487_20.0;108.0524_79.1;150.0628_28.3;167.0696_33.3 5 18 669 669_CNP0262345 0.5821589751600317 0.260442950575427 InChI=1S/C13H21NO3/c1-3-9(2)13(16)17-12-7-14-6-4-5-11(14)10(12)8-15/h3,10-12,15H,4-8H2,1-2H3 448.0;1539.0;1596.0;1213.0;1465.0 2 57.0695:[C]([C])=[C][C];95.0487:[C]([C])=C([C])[C]O[C];108.0524:[C]([C])=C([C])[C]O[C][C];150.0628:[C]([C])=C([C])C(=O)O[C]([C])[C][C];167.0696:[C]([C])C(=O)O[C]1[C][N][C][C]1[C][O] 239.152143532 CNP0171937 C13H21NO3 57.0695:[C4H7+H]+H+;95.0487:[C6H8O-H]+;108.0524:[C7H10O-2H]+;150.0628:[C9H12O2-2H]+;167.0696:[C8H11NO3-2H]+ UHFFFAOYSA HQARVRYBUBTANR 28.18558830295554 57.0695_41.6;95.0487_20.0;108.0524_79.1;150.0628_28.3;167.0696_33.3 5 18 669 669_CNP0171937 0.5804120358498399 0.260442950575427 InChI=1S/C13H21NO3/c1-9(2)6-13(16)17-12-7-14-5-3-4-11(14)10(12)8-15/h6,10-12,15H,3-5,7-8H2,1-2H3 448.0;1539.0;1596.0;1213.0;1465.0 2 57.0695:C([C])([C])=[C];95.0487:C([C])([C])=[C][C]O[C];108.0524:C([C])([C])=[C][C]O[C][C];150.0628:C([C])([C])=[C]C(=O)O[C]([C])[C][C];167.0696:[C]1([C][O])[C]([C])[N][C][C]1OC([C])=O 239.152143532 CNP0235073 C13H21NO3 57.0695:[C4H7+H]+H+;95.0487:[C6H8O-H]+;108.0524:[C7H10O-2H]+;150.0628:[C9H12O2-2H]+;167.0696:[C8H11NO3-2H]+ UHFFFAOYSA UHKCBOUTGLEVSZ 28.18558830295554 57.0695_41.6;95.0487_20.0;108.0524_79.1;150.0628_28.3;167.0696_33.3 5 18 669 669_CNP0235073 0.580531284128631 0.2600098481932602 InChI=1S/C13H21NO3/c1-9(2)7-12(16)17-11-4-6-14-5-3-10(8-15)13(11)14/h7,10-11,13,15H,3-6,8H2,1-2H3 448.0;1539.0;1639.0;1201.0;1465.0 2 57.0695:C([C])([C])=[C];95.0487:C([C])([C])=[C][C]O[C];108.0524:C([C])([C])=[C][C]O[C][C];150.0628:[C]1[C][C]([C][N]1)OC([C]=[C][C])=O;167.0696:[C]1[C][C]([C]([C][C][O])[N]1)OC([C])=O 239.152143532 CNP0160492 C13H21NO3 57.0695:[C4H7+H]+H+;95.0487:[C6H8O-H]+;108.0524:[C7H10O-2H]+;150.0628:[C8H10NO2-2H]+;167.0696:[C8H11NO3-2H]+ UHFFFAOYSA LFJYQVVBWCZSNX 28.13871721118741 57.0695_41.6;95.0487_20.0;108.0524_79.1;150.0628_28.3;167.0696_33.3 5 18 669 669_CNP0160492 0.581320920190372 0.2150354304546127 InChI=1S/C13H21NO3/c1-4-8(2)13(16)17-10-5-9-6-12(15)11(7-10)14(9)3/h4,9-12,15H,5-7H2,1-3H3 448.0;1539.0;1639.0;853.0 2 57.0695:[C]([C])=[C][C];95.0487:[C]([C])=C([C])[C]O[C];108.0524:[C]([C])=C([C])[C]O[C][C];167.0696:[C]12[C][C]([C][C]([C]([C]1)[O])[N]2)O[C]=O 239.152143532 CNP0129861 C13H21NO3 57.0695:[C4H7+H]+H+;95.0487:[C6H8O-H]+;108.0524:[C7H10O-2H]+;167.0696:[C8H11NO3-2H]+ UHFFFAOYSA AABSYOQYJYBHOJ 23.27150763709092 57.0695_41.6;95.0487_20.0;108.0524_79.1;167.0696_33.3 4 18 669 669_CNP0129861 0.5629205553908202 0.2150354304546127 InChI=1S/C13H21NO3/c1-4-9(2)13(15)17-12-7-10-5-6-11(8-12)14(10,3)16/h4,10-12H,5-8H2,1-3H3 448.0;1539.0;1639.0;853.0 2 57.0695:[C]([C])=[C][C];95.0487:[C]([C])=C([C])[C]O[C];108.0524:[C]([C])=C([C])[C]O[C][C];167.0696:[C]1[C][C]2[C][C]([C][C]1[N]2=O)O[C]=O 239.152143532 CNP0170150 C13H21NO3 57.0695:[C4H7+H]+H+;95.0487:[C6H8O-H]+;108.0524:[C7H10O-2H]+;167.0696:[C8H11NO3-2H]+ UHFFFAOYSA VNARLHBYSZUQEN 23.27150763709092 57.0695_41.6;95.0487_20.0;108.0524_79.1;167.0696_33.3 4 18 669 669_CNP0170150 0.5630286202103413 0.2150354304546127 InChI=1S/C13H21NO3/c1-8(2)4-13(16)17-10-5-9-6-12(15)11(7-10)14(9)3/h4,9-12,15H,5-7H2,1-3H3 448.0;1539.0;1639.0;853.0 2 57.0695:C([C])([C])=[C];95.0487:C([C])([C])=[C][C]O[C];108.0524:C([C])([C])=[C][C]O[C][C];167.0696:[C]12[C][C]([C][C]([C]([C]1)[O])[N]2)O[C]=O 239.152143532 CNP0236955 C13H21NO3 57.0695:[C4H7+H]+H+;95.0487:[C6H8O-H]+;108.0524:[C7H10O-2H]+;167.0696:[C8H11NO3-2H]+ UHFFFAOYSA UUQGYKIAWSKORN 23.27150763709092 57.0695_41.6;95.0487_20.0;108.0524_79.1;167.0696_33.3 4 18 669 669_CNP0236955 0.562816646427516 0.1923121756473364 InChI=1S/C13H21NO3/c1-9(2)7-12(16)17-8-10-3-5-14-6-4-11(15)13(10)14/h7,10-11,13,15H,3-6,8H2,1-2H3 448.0;1291.0;1639.0;1465.0 2 57.0695:C([C])([C])=[C];95.0487:C([C])([C])=[C][C]O[C];108.0524:C([C])([C])=[C][C]O[C][C];167.0696:[C]1[C][C]([C]([C][C]OC([C])=O)[N]1)[O] 239.152143532 CNP0203486 C13H21NO3 57.0695:[C4H7+H]+H+;95.0487:[C6H9O-2H]+;108.0524:[C7H10O-2H]+;167.0696:[C8H11NO3-2H]+ UHFFFAOYSA LBTHKJFPFBXYHC 20.81235754880485 57.0695_41.6;95.0487_20.0;108.0524_79.1;167.0696_33.3 4 18 669 669_CNP0203486 0.5513580358714185 0.1901140451125178 InChI=1S/C13H21NO3/c1-3-9(2)13(16)17-8-10-4-6-14-7-5-11(15)12(10)14/h3,10-12,15H,4-8H2,1-2H3 448.0;1291.0;1639.0;1549.0 2 57.0695:[C]([C])=[C][C];95.0487:[C]([C])=C([C])[C]O[C];108.0524:[C]([C])=C([C])[C]O[C][C];167.0696:[C]([C])=C([C])C(=O)O[C][C][C][C][O] 239.152143532 CNP0234053 C13H21NO3 57.0695:[C4H7+H]+H+;95.0487:[C6H9O-2H]+;108.0524:[C7H10O-2H]+;167.0696:[C9H13O3-2H]+ UHFFFAOYSA FOWFFDPFIJUTGG 20.57447204584281 57.0695_41.6;95.0487_20.0;108.0524_79.1;167.0696_33.3 4 18 669 669_CNP0234053 0.5507607860975874 0.0434819726703637 InChI=1S/C13H21NO3/c1-10-9-11(17-13(10)16)5-2-3-7-14-8-4-6-12(14)15/h10-11H,2-9H2,1H3 653.0;1268.0 2 57.0695:[C]([C][C])[C];95.0487:[C]([C])([C][C][C])[C]=O 239.152143532 CNP0247079 C13H21NO3 57.0695:[C4H8]+H+;95.0487:[C6H9O-2H]+ UHFFFAOYSA ZLNTZEKPGSFXGP 4.705694577562778 57.0695_41.6;95.0487_20.0 2 18 669 669_CNP0247079 0.5021148345595653 1.0 InChI=1S/C11H12N2O3/c1-11(9(14)12-10(15)13-11)7-3-5-8(16-2)6-4-7/h3-6H,1-2H3,(H2,12,13,14,15) 1877.0;1877.0;1013.0;2342.0;348.0;348.0;448.0;1001.0;1509.0;2034.0;1070.0;1366.0;961.0;1018.0 2 79.0547:[c][c]c([c])[C][C];91.0538:[c][c]c([c][c])[C][C];103.0551:[c]1[c]c([c][c][c]1)[C][C];105.0448:[c][c]c([c])[C]([C])[C][O];107.0494:[c]1[c][c][c][c]c1O[C];108.0521:[c]1[c][c][c][c]c1O[C];115.05:[C]1([C])C(=NC(=N1)[O])[O];119.0494:[c]1[c]c([c][c]c1O[C])[C];136.0757:[c]1[c]c([c][c]c1O[C])[C][N];137.0728:[c][c]c([c][c])[C]([C])C(=[N])[O];144.0478:[c]1[c]c([c][c][c]1)[C]([C])C(=[N])[O];147.0428:[c]1[c]c([c][c]c1O[C])[C][C][O];148.0765:[c]1[c]c([c][c]c1O[C])[C]([C])[N];193.0983:[c]1[c]c([c][c]c1O[C])C([C])(C(=[N])[O])[N] 220.084792244 CNP0154490 C11H12N2O3 79.0547:[C6H6]+H+;91.0538:[C7H7]+;103.0551:[C8H6]+H+;105.0448:[C7H7O-2H]+;107.0494:[C7H7O]+;108.0521:[C7H7O]+H+;115.05:[C4H5N2O2+H]+H+;119.0494:[C8H7O]+;136.0757:[C8H7NO+2H]+H+;137.0728:[C8H8NO+2H]+H+;144.0478:[C9H7NO-H]+;147.0428:[C9H8O2-H]+;148.0765:[C9H10NO]+;193.0983:[C10H11N2O2+H]+H+ UHFFFAOYSA BVKMJNLLWFFTEI 203.30619630471165 79.0547_34.3;91.0538_40.4;103.0551_22.4;105.0448_34.7;107.0494_999.0;108.0521_90.4;115.05_138.0;119.0494_57.1;136.0757_233.1;137.0728_19.5;144.0478_21.4;147.0428_57.1;148.0765_25.2;193.0983_32.8 14 15 167 167_CNP0154490 0.7557077184535012 0.9741985922991986 InChI=1S/C11H12N2O3/c14-8-3-1-7(2-4-8)5-9-11(16)12-6-10(15)13-9/h1-4,9,14H,5-6H2,(H,12,16)(H,13,15) 1572.0;808.0;1013.0;2077.0;348.0;348.0;448.0;753.0;1061.0;1784.0;1070.0;1170.0;1061.0 2 79.0547:[c][c]c([c][c])[C];91.0538:[c]1[c]c([c][c][c]1)[C];103.0551:[c]1[c]c([c][c][c]1)[C][C];105.0448:[c]([c][c][C][C])c([c])[O];107.0494:[c]1[c]c([c][c]c1[O])[C];108.0521:[c]1[c]c([c][c]c1[O])[C];115.05:C=1([C]N=C([C]N1)[O])[O];119.0494:[c]1[c]c([c][c]c1[O])[C][C];136.0757:[c]1[c]c([c][c]c1[O])[C][C][N];137.0728:[c]([c])[C][C]1C(=N[C][C]=N1)[O];144.0478:[c]1[c]c([c][c][c]1)[C][C]C(=[N])[O];148.0765:[c]1[c]c([c][c][c]1)[C][C]C(=[N])[O];193.0983:[c]1[c]c([c][c]c1[O])[C][C](C(=N[C])[O])[N] 220.084792244 CNP0194128 C11H12N2O3 79.0547:[C6H6]+H+;91.0538:[C7H5+H]+H+;103.0551:[C8H6]+H+;105.0448:[C7H7O-2H]+;107.0494:[C7H7O]+;108.0521:[C7H7O]+H+;115.05:[C4H5N2O2+H]+H+;119.0494:[C8H8O-H]+;136.0757:[C8H8NO+H]+H+;137.0728:[C7H6N2O+2H]+H+;144.0478:[C9H7NO-H]+;148.0765:[C9H7NO+2H]+H+;193.0983:[C10H11N2O2+H]+H+ UHFFFAOYSA QHLSAVHDWSYPEP 198.06061024575465 79.0547_34.3;91.0538_40.4;103.0551_22.4;105.0448_34.7;107.0494_999.0;108.0521_90.4;115.05_138.0;119.0494_57.1;136.0757_233.1;137.0728_19.5;144.0478_21.4;148.0765_25.2;193.0983_32.8 13 15 167 167_CNP0194128 1.0 0.705849363667647 InChI=1S/C11H12N2O3/c12-7(11(15)16)4-6-5-13-8-2-1-3-9(14)10(6)8/h1-3,5,7,13-14H,4,12H2,(H,15,16) 1573.0;1572.0;1225.0;708.0;1572.0;1772.0;1672.0;1773.0;1629.0;448.0;1324.0 2 105.0448:[c]1[c][c]c(c([c])[c]1)[O];107.0494:c1([C][C][N])[c]n[c][c]1;108.0521:[c]1[c][c]c([c]c1[n])[O];115.05:[c]1[c][c][c]c2[c][c]nc12;119.0494:c1([C][C][N])[c]nc([c])[c]1;136.0757:c1([C])[c]nc([c])c1c([c])[O];137.0728:c1([C][C][N])[c]n[c]c1[c][O];144.0478:[c]1[c][c]c(c([c][C][C][N])[c]1)[O];147.0428:c1([C][C]C(=O)[O])[c]nc([c])[c]1;148.0765:[c]1[c][c]c(c2c([C])[c]nc12)[O];193.0983:[c]([c][c])c1[c]c([C][C](C(=O)[O])[N])[c]n1 220.084792244 CNP0199786 C11H12N2O3 105.0448:[C7H4O]+H+;107.0494:[C6H6N2]+H+;108.0521:[C6H5NO]+H+;115.05:[C8H4N]+H+;119.0494:[C7H7N2]+;136.0757:[C8H7NO+2H]+H+;137.0728:[C7H7N2O+H]+H+;144.0478:[C9H8NO-2H]+;147.0428:[C8H6NO2-H]+;148.0765:[C9H8NO+H]+H+;193.0983:[C10H11N2O2+H]+H+ UHFFFAOYSA QSHLMQDRPXXYEE 143.50354929137043 105.0448_34.7;107.0494_999.0;108.0521_90.4;115.05_138.0;119.0494_57.1;136.0757_233.1;137.0728_19.5;144.0478_21.4;147.0428_57.1;148.0765_25.2;193.0983_32.8 11 15 167 167_CNP0199786 0.6036717957125685 0.7050960130816445 InChI=1S/C11H12N2O3/c12-9(11(15)16)3-6-5-13-10-4-7(14)1-2-8(6)10/h1-2,4-5,9,13-14H,3,12H2,(H,15,16) 1573.0;1572.0;1225.0;708.0;1572.0;1772.0;1784.0;1773.0;1629.0;448.0;1324.0 2 105.0448:[c]1[c]c([c][c]c1[c])[O];107.0494:c1([C][C][N])[c]n[c][c]1;108.0521:[c]1[c]c([c]c([c]1)[n])[O];115.05:[c]1[c][c][c]c2c1[c][c]n2;119.0494:c1([C][C][N])[c]n[c]c1[c];136.0757:c1([C])[c]nc([c][c][O])c1[c];137.0728:c1([C][C]([C]=O)[N])[c]n[c][c]1;144.0478:[c]1[c]c([c][c]c1[c][C][C][N])[O];147.0428:c1([C][C]C(=O)[O])[c]n[c]c1[c];148.0765:[c]1[c]c([c]c2c1c([C])[c]n2)[O];193.0983:[c]([c])c1c([C][C](C(=O)[O])[N])[c]nc1[c] 220.084792244 CNP0230530 C11H12N2O3 105.0448:[C7H4O]+H+;107.0494:[C6H6N2]+H+;108.0521:[C6H5NO]+H+;115.05:[C8H4N]+H+;119.0494:[C7H7N2]+;136.0757:[C8H7NO+2H]+H+;137.0728:[C7H6N2O+2H]+H+;144.0478:[C9H8NO-2H]+;147.0428:[C8H6NO2-H]+;148.0765:[C9H8NO+H]+H+;193.0983:[C10H11N2O2+H]+H+ UHFFFAOYSA NXANGIZFHQQBCC 143.35038844924634 105.0448_34.7;107.0494_999.0;108.0521_90.4;115.05_138.0;119.0494_57.1;136.0757_233.1;137.0728_19.5;144.0478_21.4;147.0428_57.1;148.0765_25.2;193.0983_32.8 11 15 167 167_CNP0230530 0.6043486436414917 0.7050960130816445 InChI=1S/C11H12N2O3/c12-9(11(15)16)3-6-5-13-10-2-1-7(14)4-8(6)10/h1-2,4-5,9,13-14H,3,12H2,(H,15,16) 1573.0;1572.0;1225.0;708.0;1572.0;1772.0;1784.0;1773.0;1629.0;448.0;1324.0 2 105.0448:[c]1[c]c([c]c([c])[c]1)[O];107.0494:c1([C][C][N])[c]n[c][c]1;108.0521:[c]1[c]c([c][c]c1[n])[O];115.05:[c]1[c][c][c]c2[c][c]nc12;119.0494:c1([C][C][N])[c]nc([c])[c]1;136.0757:c1([C])[c]nc([c])c1[c][c][O];137.0728:c1([C][C]([C]=O)[N])[c]n[c][c]1;144.0478:[c]1[c]c([c]c([c][C][C][N])[c]1)[O];147.0428:c1([C][C]C(=O)[O])[c]nc([c])[c]1;148.0765:[c]1[c]c([c]c2c([C])[c]nc12)[O];193.0983:[c]([c])c1c([c])c([C][C](C(=O)[O])[N])[c]n1 220.084792244 CNP0403850 C11H12N2O3 105.0448:[C7H4O]+H+;107.0494:[C6H6N2]+H+;108.0521:[C6H5NO]+H+;115.05:[C8H4N]+H+;119.0494:[C7H7N2]+;136.0757:[C8H7NO+2H]+H+;137.0728:[C7H6N2O+2H]+H+;144.0478:[C9H8NO-2H]+;147.0428:[C8H6NO2-H]+;148.0765:[C9H8NO+H]+H+;193.0983:[C10H11N2O2+H]+H+ UHFFFAOYSA LDCYZAJDBXYCGN 143.35038844924634 105.0448_34.7;107.0494_999.0;108.0521_90.4;115.05_138.0;119.0494_57.1;136.0757_233.1;137.0728_19.5;144.0478_21.4;147.0428_57.1;148.0765_25.2;193.0983_32.8 11 15 167 167_CNP0403850 0.6093845546325913 0.6986658521492758 InChI=1S/C11H12N2O3/c1-15-7-5-3-4-6-8(7)9(12)10(13-6)11(14)16-2/h3-5,13H,12H2,1-2H3 1325.0;1225.0;1325.0;1225.0;1572.0;1325.0;1672.0;653.0;1529.0;1674.0;2067.0 2 105.0448:[c]1[c][c]c([c][c]1)O[C];107.0494:[c]1[c][c]c([c][c]1)O[C];108.0521:[c]1[c][c]c([c][c]1)O[C];115.05:c([c][N])(C(=O)O[C])[n];119.0494:[c]([c][c])c1[c]c([c]n1)[N];136.0757:[c]1[c][c]c(c([c]1)[c][N])O[C];137.0728:c1([c])c([c]O[C])c([c]n1)[N];144.0478:[c]1[c][c]c(c2c1n[c][c]2)O[C];147.0428:[c]([c])c1[c][c]c(C(=O)O[C])n1;148.0765:[c]1[c][c]c(c([c]1)c([c])[N])O[C];193.0983:c1([c])c(c([c])O[C])c(c([C]O[C])n1)[N] 220.084792244 CNP0376144 C11H12N2O3 105.0448:[C7H6O-H]+;107.0494:[C7H6O]+H+;108.0521:[C7H6O+H]+H+;115.05:[C4H6N2O2]+H+;119.0494:[C7H6N2]+H+;136.0757:[C8H8NO+H]+H+;137.0728:[C7H7N2O+H]+H+;144.0478:[C9H6NO]+;147.0428:[C8H5NO2]+;148.0765:[C9H8NO+H]+H+;193.0983:[C10H11N2O2+H]+H+ UHFFFAOYSA CDXFCVVUIBFQQB 142.0430968884593 105.0448_34.7;107.0494_999.0;108.0521_90.4;115.05_138.0;119.0494_57.1;136.0757_233.1;137.0728_19.5;144.0478_21.4;147.0428_57.1;148.0765_25.2;193.0983_32.8 11 15 167 167_CNP0376144 0.5889666666888504 0.5834408561015193 InChI=1S/C11H12N2O3/c1-6-8-4-12-5-9(11(15)16-2)7(8)3-10(14)13-6/h4-6H,3H2,1-2H3,(H,13,14) 2243.0;1324.0;1309.0;1639.0;1225.0;1113.0;1101.0;1213.0;1061.0 2 107.0494:[C]([C])c([c])[c][C][C][O];108.0521:[C]1([C])[c][c][C]C(=N1)[O];119.0494:[C]([C])(c1[c]n[c][c][c]1)[N];136.0757:c1([C])[c][c]n[c]c1[C]O[C];137.0728:[C]1([C])c([c][n])[c][C]C(=N1)[O];144.0478:[C]([C])c1[c]n[c]c(c1[C])[C]=O;147.0428:c1([c]n[c]c([c]1)C(=O)O[C])[C];148.0765:[C]([C])c1[c]n[c]c(c1[C])[C]=O;193.0983:[C]([C])(c1[c]n[c]c(c1[C])C(=O)O[C])[N] 220.084792244 CNP0191500 C11H12N2O3 107.0494:[C7H8O-H]+;108.0521:[C6H7NO-H]+;119.0494:[C7H6N2]+H+;136.0757:[C8H7NO+2H]+H+;137.0728:[C7H8N2O]+H+;144.0478:[C9H7NO-H]+;147.0428:[C8H6NO2-H]+;148.0765:[C9H7NO+2H]+H+;193.0983:[C10H11N2O2+H]+H+ UHFFFAOYSA KSMITTDZTTZFML 118.6171412227645 107.0494_999.0;108.0521_90.4;119.0494_57.1;136.0757_233.1;137.0728_19.5;144.0478_21.4;147.0428_57.1;148.0765_25.2;193.0983_32.8 9 15 167 167_CNP0191500 0.5479455017300787 0.5305063157500869 InChI=1S/C11H12N2O3/c12-8(11(15)16)5-7-6-3-1-2-4-9(6)13-10(7)14/h1-4,7-8H,5,12H2,(H,13,14)(H,15,16) 1101.0;796.0;1572.0;708.0;1266.0;1772.0;1672.0;653.0;448.0;1061.0 2 91.0538:[c]1[c][c]c([C])[c][c]1;103.0551:[C][C][C](C(=O)[O])[N];108.0521:c1([c])[C]([C])C(=N[c]1)[O];115.05:[c]1[c][c]c2[C][C]=Nc2[c]1;119.0494:[c]1[c][c]c([C][C][O])[c][c]1;136.0757:[c]([c])c1c([c])[C]([C])C(=N1)[O];137.0728:c1([c])[C]([C][C][N])C(=N[c]1)[O];144.0478:[C]([C][C](C(=O)[O])[N])C(=[N])[O];148.0765:[c]1[c][c]c2[C]([C])C(=Nc2[c]1)[O];193.0983:[c]1[c][c]c([C][C][C](C(=O)[O])[N])c([c]1)[N] 220.084792244 CNP0326185 C11H12N2O3 91.0538:[C7H5+H]+H+;103.0551:[C4H7NO2+H]+H+;108.0521:[C6H5NO]+H+;115.05:[C8H4N]+H+;119.0494:[C8H6O]+H+;136.0757:[C8H7NO+2H]+H+;137.0728:[C7H7N2O+H]+H+;144.0478:[C5H8N2O3]+;148.0765:[C9H8NO+H]+H+;193.0983:[C10H11N2O2+H]+H+ UHFFFAOYSA SFJCKRJKEWLPTL 107.8552211707765 91.0538_40.4;103.0551_22.4;108.0521_90.4;115.05_138.0;119.0494_57.1;136.0757_233.1;137.0728_19.5;144.0478_21.4;148.0765_25.2;193.0983_32.8 10 15 167 167_CNP0326185 0.5473824530247399 0.5192293149390351 InChI=1S/C11H12N2O3/c1-13-7-5-9-8(15-2-3-16-9)4-6(7)10(12)11(13)14/h4-5,10H,2-3,12H2,1H3 2167.0;1967.0;1629.0;1373.0;1224.0;1025.0;1058.0;1373.0;653.0 2 105.0448:c1([c])[c][C]([C]N1[C])[N];107.0494:c1([c])[c][C]([C]N1[C])[N];108.0521:c1([c])[c][C]C(N1[C])=O;119.0494:[C]([C])Oc1[c][c][c][c][c]1;137.0728:c1([c])c([c])N([C])C([C]1[N])=O;144.0478:c12[c][c][c][c]c1N([C])C([C]2)=O;147.0428:[C]1[C]Oc2[c][c]c([c]c2O1)[N];148.0765:[C]([C])Oc1[c]c([c][c][c]1)[N][C];193.0983:[C]1[C]Oc2[c]c(c([c]c2O1)[N][C])[C][N] 220.084792244 CNP0261407 C11H12N2O3 105.0448:[C6H7N2-2H]+;107.0494:[C6H7N2]+;108.0521:[C6H4NO+H]+H+;119.0494:[C8H6O]+H+;137.0728:[C7H8N2O]+H+;144.0478:[C9H6NO]+;147.0428:[C8H6NO2-H]+;148.0765:[C9H9NO]+H+;193.0983:[C10H12N2O2]+H+ UHFFFAOYSA BCZXIDNRJJHFJS 105.56253703015642 105.0448_34.7;107.0494_999.0;108.0521_90.4;119.0494_57.1;137.0728_19.5;144.0478_21.4;147.0428_57.1;148.0765_25.2;193.0983_32.8 9 15 167 167_CNP0261407 0.538847739306891 0.4770719422956608 InChI=1S/C11H12N2O3/c1-13-6-12-8-5-10(16-3)9(15-2)4-7(8)11(13)14/h4-6H,1-3H3 1013.0;1213.0;1834.0;1967.0;1877.0;1113.0;653.0 2 105.0448:[c]1[c][c]c([c][c]1)O[C];107.0494:[c]1[c][c]c([c][c]1)O[C];108.0521:c([c])([c][c])c(n[C])=O;119.0494:c1([c])c([c])n[c]n([C])[c]1;137.0728:c([c][c]O[C])([c])n[c]n[C];147.0428:[c]1[c]c(c([c]c1n[c])O[C])[O];193.0983:[c]1[c]c(c([c]c1n[c]n[C])O[C])O[C] 220.084792244 CNP0395684 C11H12N2O3 105.0448:[C7H4O]+H+;107.0494:[C7H4O+2H]+H+;108.0521:[C6H5NO]+H+;119.0494:[C7H6N2]+H+;137.0728:[C7H8N2O]+H+;147.0428:[C8H6NO2-H]+;193.0983:[C10H12N2O2]+H+ UHFFFAOYSA OJZARWXFPRLPGP 96.9916819518317 105.0448_34.7;107.0494_999.0;108.0521_90.4;119.0494_57.1;137.0728_19.5;147.0428_57.1;193.0983_32.8 7 15 167 167_CNP0395684 0.5103203524989184 0.4579478744742386 InChI=1S/C11H12N2O3/c1-12-9-5-3-2-4-8(9)10(15)13(6-7-14)11(12)16/h2-5,14H,6-7H2,1H3 1553.0;1015.0;610.0;1834.0;710.0;653.0;915.0;1170.0;610.0 2 91.0538:[c]1[c][c]c([c][c]1)[c];103.0551:[C]([C]nc([n])=O)[O];105.0448:[c]1[c][c]c([c][c]1)c=O;108.0521:[c]([c])c([c]c=O)n[C];115.05:[C]([C]nc(n[C])=O)[O];144.0478:[C]([C]n(c=O)c(n[C])=O)[O];147.0428:[c]1[c][c]c(c([c]1)nc=O)c=O;148.0765:[c]1[c][c]c([c][c]1)c(n[C][C])=O;193.0983:[c]1[c][c]c(c([c]1)n[C])c(n[C][C][O])=O 220.084792244 CNP0398652 C11H12N2O3 91.0538:[C7H4+2H]+H+;103.0551:[C3H5N2O2+H]+H+;105.0448:[C7H4O]+H+;108.0521:[C6H5NO]+H+;115.05:[C4H8N2O2-H]+;144.0478:[C5H8N2O3]+;147.0428:[C8H4NO2]+H+;148.0765:[C9H7NO+2H]+H+;193.0983:[C10H12N2O2]+H+ UHFFFAOYSA MTMVQZYXOQGNPS 93.103640465185 91.0538_40.4;103.0551_22.4;105.0448_34.7;108.0521_90.4;115.05_138.0;144.0478_21.4;147.0428_57.1;148.0765_25.2;193.0983_32.8 9 15 167 167_CNP0398652 0.4980429056685643 0.4573711653399604 InChI=1S/C11H12N2O3/c1-15-9-3-6-7(4-10(9)16-2)13-5-8(14)11(6)12/h3-5,14H,1-2H3,(H2,12,13) 1013.0;1213.0;1877.0;1784.0;1977.0;1113.0;1060.0 2 105.0448:[c]1[c][c]c([c][c]1)O[C];107.0494:[c]1[c][c]c([c][c]1)O[C];108.0521:[c]([c][c]O[C])[c]c=[N];119.0494:c1([c])c([c])n[c][c]c1=[N];137.0728:c([c])(c([c][c]O[C])[n])c=[N];147.0428:c1([c]c(c([c][c]1)O[C])[O])c=[N];193.0983:c1([c]c(c([c]c1n[c])O[C])O[C])c=[N] 220.084792244 CNP0217877 C11H12N2O3 105.0448:[C7H4O]+H+;107.0494:[C7H4O+2H]+H+;108.0521:[C6H5NO]+H+;119.0494:[C7H4N2+2H]+H+;137.0728:[C7H7N2O+H]+H+;147.0428:[C8H6NO2-H]+;193.0983:[C10H11N2O2+H]+H+ UHFFFAOYSA RJWPEOMBEJSOSX 92.98639192472072 105.0448_34.7;107.0494_999.0;108.0521_90.4;119.0494_57.1;137.0728_19.5;147.0428_57.1;193.0983_32.8 7 15 167 167_CNP0217877 0.5034578807689226 0.4193622335922487 InChI=1S/C11H12N2O3/c1-7(8(2)14)12-13-10-6-4-3-5-9(10)11(15)16/h3-6,13H,1-2H3,(H,15,16) 853.0;765.0;1061.0;1248.0;1672.0;1224.0;2067.0 2 79.0547:[c]1[c][c][c][c][c]1;105.0448:[c]1[c][c]c([c][c]1)[C]=O;107.0494:[c]1[c][c][c]c([c]1)[N][N];108.0521:[c]1[c][c]c([c][c]1)[C][O];119.0494:[c]([c][c])[c][c][N]N=[C][C];137.0728:[c]([c])[c][N]N=C([C])C([C])=O;193.0983:[c]([c])c(c([c])C(=O)[O])[N]N=C([C])[C][C] 220.084792244 CNP0183420 C11H12N2O3 79.0547:[C6H4+2H]+H+;105.0448:[C7H3O+H]+H+;107.0494:[C6H5N2+H]+H+;108.0521:[C7H5O+2H]+H+;119.0494:[C7H8N2-H]+;137.0728:[C7H9N2O]+;193.0983:[C10H11N2O2+H]+H+ UHFFFAOYSA JECLOJBKLSSTCO 85.25894058548806 79.0547_34.3;105.0448_34.7;107.0494_999.0;108.0521_90.4;119.0494_57.1;137.0728_19.5;193.0983_32.8 7 15 167 167_CNP0183420 0.493382670678787 0.3190526963828504 InChI=1S/C11H12N2O3/c1-8(7-9(2)14)12-10-3-5-11(6-4-10)13(15)16/h3-7,12H,1-2H3 810.0;1012.0;1224.0;1224.0;1324.0;1931.0 2 79.0547:[c]1[c][c][c][c][c]1;108.0521:[c]1[c][c][c][c]c1N=O;136.0757:C([C])(=[C]C([C])=O)[N]c([c])[c];137.0728:C([C])(=[C]C([C])=O)[N]c([c])[c];148.0765:[c][c]c([c])[N]C([C])=[C]C([C])=O;193.0983:[c]([c][c][N]C([C])=[C]C([C])=O)c([c])N=O 220.084792244 CNP0067609 C11H12N2O3 79.0547:[C6H4+2H]+H+;108.0521:[C6H4NO+H]+H+;136.0757:[C8H10NO]+;137.0728:[C8H10NO]+H+;148.0765:[C9H11NO-H]+;193.0983:[C10H11N2O2+H]+H+ UHFFFAOYSA SNSZBCLZEIPIBS 64.86539012235936 79.0547_34.3;108.0521_90.4;136.0757_233.1;137.0728_19.5;148.0765_25.2;193.0983_32.8 6 15 167 167_CNP0067609 0.4522627887675734 0.3190526963828504 InChI=1S/C11H12N2O3/c1-8(6-9(2)14)12-10-4-3-5-11(7-10)13(15)16/h3-7,12H,1-2H3 810.0;1012.0;1224.0;1224.0;1324.0;1931.0 2 79.0547:[c]1[c][c][c][c][c]1;108.0521:[c]1[c][c]c([c][c]1)N=O;136.0757:C([C])(=[C]C([C])=O)[N]c([c])[c];137.0728:C([C])(=[C]C([C])=O)[N]c([c])[c];148.0765:[c]([c])c([c])[N]C([C])=[C]C([C])=O;193.0983:C([C])(=[C]C([C])=O)[N]c([c])[c]c([c])N=O 220.084792244 CNP0194396 C11H12N2O3 79.0547:[C6H4+2H]+H+;108.0521:[C6H4NO+H]+H+;136.0757:[C8H10NO]+;137.0728:[C8H10NO]+H+;148.0765:[C9H11NO-H]+;193.0983:[C10H11N2O2+H]+H+ UHFFFAOYSA RKODTPIHPRNNHD 64.86539012235936 79.0547_34.3;108.0521_90.4;136.0757_233.1;137.0728_19.5;148.0765_25.2;193.0983_32.8 6 15 167 167_CNP0194396 0.45166670197559383 1.0 InChI=1S/C13H24N2O/c16-13(14-11-7-3-1-4-8-11)15-12-9-5-2-6-10-12/h11-12H,1-10H2,(H2,14,15,16) 360.0;865.0;810.0;1201.0;405.0;305.0;405.0 2 61.0397:[N]=C([N])[O];67.0539:[C]([C])[C][C][C];83.0858:[C]1[C][C][C][C][C]1;100.112:[C]1[C][C][C][C]([C]1)[N];121.0655:[C]1[C][C][C][C]([C]1)[N][C]=[N];143.1185:[C]1[C][C][C][C]([C]1)[N]C(=[N])[O];207.1853:[C]1[C][C][C][C]([C]1)N=[C][N][C]2[C][C][C][C][C]2 224.188863388 CNP0081659 C13H24N2O 61.0397:[CH2N2O+2H]+H+;67.0539:[C5H9-2H]+;83.0858:[C6H11]+;100.112:[C6H12N+H]+H+;121.0655:[C7H11N2-2H]+;143.1185:[C7H13N2O+H]+H+;207.1853:[C13H22N2]+H+ UHFFFAOYSA ADFXKUOMJKEIND 246.73768007360647 61.0397_97.5;67.0539_164.1;83.0858_309.2;100.112_999.0;121.0655_130.8;143.1185_666.0;207.1853_109.4 7 33 710 710_CNP0081659 1.0 0.7211608909795243 InChI=1S/C13H24N2O/c1-15-8-4-6-12(15)10-13(16)9-11-5-2-3-7-14-11/h11-12,14H,2-10H2,1H3 843.0;1158.0;958.0;1549.0;1158.0;448.0;958.0 2 67.0539:[C]([C][C][C])[C];83.0858:[C]([C][C][C][C])[C];95.048:[C]([C][C])[C][C][C]=O;100.112:[C]1[C][C][C]([C])[N][C]1;111.0797:[C]([C][C])[C][C]C([C])=O;143.1185:[C]([C]C([C][C][N][C])=O)[N][C];207.1853:[C]1[C][C][C]([C][C][C][C]2[C][C][C]N2[C])[N][C]1 224.188863388 CNP0267801 C13H24N2O 67.0539:[C5H9-2H]+;83.0858:[C6H11]+;95.048:[C6H9O-2H]+;100.112:[C6H12N+H]+H+;111.0797:[C7H11O]+;143.1185:[C7H12N2O+2H]+H+;207.1853:[C13H24N2-H]+ UHFFFAOYSA FONWOVFPQFNSTJ 177.93756520010285 67.0539_164.1;83.0858_309.2;95.048_145.1;100.112_999.0;111.0797_116.6;143.1185_666.0;207.1853_109.4 7 33 710 710_CNP0267801 0.8464487378508023 0.720488391296279 InChI=1S/C13H24N2O/c16-13(9-11-5-1-3-7-14-11)10-12-6-2-4-8-15-12/h11-12,14-15H,1-10H2 843.0;1158.0;958.0;1549.0;1201.0;448.0;958.0 2 67.0539:[C]([C][C][C])[C];83.0858:[C]([C][C][C][C])[C];95.048:[C]([C])[C][C]C([C])=O;100.112:[C]1[C][C][C]([C])[N][C]1;111.0797:[C]([C][C][C][C][C]=O)[C];143.1185:[C]([C])[N][C][C]C([C][C][N])=O;207.1853:[C]1[C][C][C]([C][C][C][C]2[C][C][C][C][N]2)[N][C]1 224.188863388 CNP0269117 C13H24N2O 67.0539:[C5H9-2H]+;83.0858:[C6H11]+;95.048:[C6H9O-2H]+;100.112:[C6H12N+H]+H+;111.0797:[C7H11O]+;143.1185:[C7H12N2O+2H]+H+;207.1853:[C13H24N2-H]+ UHFFFAOYSA JFMCQBGTUJUOAB 177.77163418840863 67.0539_164.1;83.0858_309.2;95.048_145.1;100.112_999.0;111.0797_116.6;143.1185_666.0;207.1853_109.4 7 33 710 710_CNP0269117 0.8476083337112592 0.4882163824766449 InChI=1S/C13H24N2O/c1-14-7-3-5-11(14)9-13(16)10-12-6-4-8-15(12)2/h11-12H,3-10H2,1-2H3 843.0;1158.0;1158.0;448.0;958.0 2 67.0539:[C]([C][C])[C][C];95.048:[C]([C][C])[C][C][C]=O;100.112:[C]1[C][C]N([C])[C]1[C];111.0797:[C]([C][C])[C][C]C([C])=O;207.1853:[C]1[C][C]N([C])[C]1[C][C][C][C]2[C][C][C]N2[C] 224.188863388 CNP0306428 C13H24N2O 67.0539:[C5H9-2H]+;95.048:[C6H9O-2H]+;100.112:[C6H12N+H]+H+;111.0797:[C7H11O]+;207.1853:[C13H24N2-H]+ UHFFFAOYSA ZEBIACKKLGVLFZ 120.4613775862159 67.0539_164.1;95.048_145.1;100.112_999.0;111.0797_116.6;207.1853_109.4 5 33 710 710_CNP0306428 0.7148088900690833 0.4764129418190577 InChI=1S/C13H24N2O/c1-5-13-8-14-6-12(4,10(13)16)7-15(9-13)11(14,2)3/h10,16H,5-9H2,1-4H3 360.0;1363.0;1449.0 2 111.0797:[C]([C])[C]([C])[C]([C][C])[O];143.1185:[C]([C])([C])[N][C]C([C])([C])[C][O];207.1853:[C]([C])C12[C]N3[C]C([C])([C]N([C]1)C3([C])[C])[C]2 224.188863388 CNP0112769 C13H24N2O 111.0797:[C7H12O-H]+;143.1185:[C8H15NO+H]+H+;207.1853:[C13H22N2]+H+ UHFFFAOYSA KPSBBBGVKLNVPT 117.54902402147636 111.0797_116.6;143.1185_666.0;207.1853_109.4 3 33 710 710_CNP0112769 0.6982462867430366 0.4721706928295774 InChI=1S/C13H24N2O/c1-10(16)7-12-8-11(9-15(12)3)13-5-4-6-14(13)2/h11-13H,4-9H2,1-3H3 843.0;1406.0;1306.0;1201.0;896.0;958.0 2 67.0539:[C]([C][C])[C][C];83.0858:[C]([C][C])[C][C][C];95.048:C([C])([C][C][C][C])=O;100.112:[C]1[C][C]([C])N([C])[C]1;111.0797:C([C])([C][C][C][C][C])=O;207.1853:[C]1[C][C]N([C])[C]1[C]2[C][C]([C][C][C])N([C])[C]2 224.188863388 CNP0139978 C13H24N2O 67.0539:[C5H8-H]+;83.0858:[C6H10]+H+;95.048:[C6H9O-2H]+;100.112:[C6H11N+2H]+H+;111.0797:[C7H11O]+;207.1853:[C13H24N2-H]+ UHFFFAOYSA SLROEDGDHUPKNL 116.5023013475174 67.0539_164.1;83.0858_309.2;95.048_145.1;100.112_999.0;111.0797_116.6;207.1853_109.4 6 33 710 710_CNP0139978 0.6944582576883407 1.0 InChI=1S/C12H14N2O3/c1-7-11(16)14-10(12(17)13-7)6-8-2-4-9(15)5-3-8/h2-5,7,10,15H,6H2,1H3,(H,13,17)(H,14,16) 808.0;1101.0;348.0;348.0;448.0;1061.0 2 91.0543:[c]1[c]c([c][c][c]1)[C];100.076:[C]([C])N=C([C][C])[O];107.0492:[c]1[c]c([c][c]c1[O])[C];108.0521:[c]1[c]c([c][c]c1[O])[C];129.0655:[C]1([C])C(=N[C]C(=N1)[O])[O];136.0758:[c]1[c]c([c][c]c1[O])[C][C][N] 234.100442308 CNP0302742 C12H14N2O3 91.0543:[C7H5+H]+H+;100.076:[C5H8NO+H]+H+;107.0492:[C7H7O]+;108.0521:[C7H7O]+H+;129.0655:[C5H7N2O2+H]+H+;136.0758:[C8H8NO+H]+H+ UHFFFAOYSA MFUNIDMQFPXVGU 203.1586842354609 91.0543_556.6;100.076_371.1;107.0492_713.6;108.0521_81.3;129.0655_356.8;136.0758_999.0 6 8 207 207_CNP0302742 1.0 0.7637298759586976 InChI=1S/C12H14N2O3/c1-17-8-2-3-11-9(5-8)7(6-14-11)4-10(13)12(15)16/h2-3,5-6,10,14H,4,13H2,1H3,(H,15,16) 2168.0;1225.0;1325.0;708.0;1324.0;808.0 2 100.076:[c]([C][C]([C][O])[N])[c];107.0492:[c]1[c]c([c][c][c]1)O[C];108.0521:[c]1[c]c([c][c][c]1)O[C];129.0655:[c]1[c][c][c]c2c([C])[c]nc12;136.0758:[c]1[c]c([c][c]c1n[c])O[C];155.0632:[c]1[c][c][c]c2c([C][C][N])[c]nc12 234.100442308 CNP0002348 C12H14N2O3 100.076:[C5H7NO+2H]+H+;107.0492:[C7H6O]+H+;108.0521:[C7H6O+H]+H+;129.0655:[C9H6N]+H+;136.0758:[C8H8NO+H]+H+;155.0632:[C10H8N2-H]+ UHFFFAOYSA KVNPSKDDJARYKK 155.15835671108076 100.076_371.1;107.0492_713.6;108.0521_81.3;129.0655_356.8;136.0758_999.0;155.0632_104.2 6 8 207 207_CNP0002348 0.39604255061640137 0.7450540605992078 InChI=1S/C12H14N2O3/c1-2-7-12(8-5-3-4-6-8)9(15)13-11(17)14-10(12)16/h2-3,5,8H,1,4,6-7H2,(H2,13,14,15,16,17) 1244.0;1409.0;1309.0;1421.0;1001.0;1366.0 2 91.0543:[C]1[C]=[C][C]([C]1)[C][C];107.0492:[C]1[C]=[C][C]([C]1)[C][C][O];108.0521:[C]1[C]=[C][C]([C]1)[C][C][O];129.0655:[C](=[C])[C][C]([C]1[C]=[C][C][C]1)[C];136.0758:[C]1[C]=[C][C]([C]1)[C]([C])C(=[N])[O];155.0632:[C](=[C])[C][C]([C][O])C(=N[C]=O)[O] 234.100442308 CNP0367180 C12H14N2O3 91.0543:[C7H9-2H]+;107.0492:[C7H8O-H]+;108.0521:[C7H8O]+;129.0655:[C10H10-H]+;136.0758:[C8H10NO]+;155.0632:[C7H7NO3+H]+H+ UHFFFAOYSA XOVJAYNMQDTIJD 151.3642026356224 91.0543_556.6;107.0492_713.6;108.0521_81.3;129.0655_356.8;136.0758_999.0;155.0632_104.2 6 8 207 207_CNP0367180 0.37686928541018716 0.719724309351853 InChI=1S/C12H14N2O3/c15-7-10-12(17)13-9(11(16)14-10)6-8-4-2-1-3-5-8/h1-5,9-10,15H,6-7H2,(H,13,17)(H,14,16) 348.0;2142.0;1834.0;970.0;1934.0;2142.0 2 91.0543:[c]1[c][c][c]c([c]1)[C];107.0492:[c]([c])c([c])[C][C][C][O];108.0521:[c]([c])[c][C][C]C(=[N])[O];129.0655:[c]1[c][c][c]c([c]1)[C][C][C]=[N];136.0758:[c]([c])c([c][c])[C][C]C(=[N])[O];155.0632:[c][C][C]C(=N[C]([C][O])[C][O])[O] 234.100442308 CNP0365616 C12H14N2O3 91.0543:[C7H7]+;107.0492:[C7H7O]+;108.0521:[C6H6NO]+;129.0655:[C9H7N]+;136.0758:[C8H8NO+H]+H+;155.0632:[C7H9NO3]+ UHFFFAOYSA WIJKWEYCUNYTGY 146.2182437001983 91.0543_556.6;107.0492_713.6;108.0521_81.3;129.0655_356.8;136.0758_999.0;155.0632_104.2 6 8 207 207_CNP0365616 0.7355369463024352 0.6934964115877236 InChI=1S/C12H14N2O3/c1-17-7-2-3-10-9(6-7)8(4-5-13)11(14-10)12(15)16/h2-3,6,14H,4-5,13H2,1H3,(H,15,16) 2168.0;1225.0;1325.0;1225.0;1773.0;808.0 2 100.076:[C]([C][c][c][C][O])[N];107.0492:[c]1[c]c([c][c][c]1)O[C];108.0521:[c]1[c]c([c][c][c]1)O[C];129.0655:[C]([C][c]c(C([O])=O)[n])[N];136.0758:[c]1[c]c([c]c([c])c1[n])O[C];155.0632:[c]1[c][c][c]c2c([C][C][N])[c]nc12 234.100442308 CNP0263852 C12H14N2O3 100.076:[C5H7NO+2H]+H+;107.0492:[C7H6O]+H+;108.0521:[C7H6O+H]+H+;129.0655:[C5H8N2O2]+H+;136.0758:[C8H7NO+2H]+H+;155.0632:[C10H8N2-H]+ UHFFFAOYSA FBEQOUNJJYSFJU 140.88981850017555 100.076_371.1;107.0492_713.6;108.0521_81.3;129.0655_356.8;136.0758_999.0;155.0632_104.2 6 8 207 207_CNP0263852 0.3697252438006917 0.6846552911049435 InChI=1S/C9H18N2O3S/c1-9(2,3)8(14)11-5-15-4-6(10)7(12)13/h6H,4-5,10H2,1-3H3,(H,11,14)(H,12,13) 753.0;305.0;405.0;1215.0;632.0 2 91.0543:[C]([C]S[C])[N];100.076:C([C])([C])([C])C(=[N])[O];102.0912:C([C])([C])([C])C(=[N])[O];107.0492:[C]([C][S])([C][O])[N];129.0655:C([C])([C])([C])[C]=N[C][S] 234.103813436 CNP0325814 C9H18N2O3S 91.0543:[C3H7NS+H]+H+;100.076:[C5H10NO]+;102.0912:[C5H10NO+H]+H+;107.0492:[C3H6NOS+2H]+H+;129.0655:[C6H11NS]+ UHFFFAOYSA AEYVVTSNUSEDPZ 139.09366809572677 91.0543_556.6;100.076_371.1;102.0912_199.8;107.0492_713.6;129.0655_356.8 5 8 207 207_CNP0325814 0.3590285393964166 0.6532543502141274 InChI=1S/C12H14N2O3/c1-2-17-12-13-10-6-4-3-5-9(10)11(16)14(12)7-8-15/h3-6,15H,2,7-8H2,1H3 1553.0;1378.0;1877.0;710.0;1529.0;2549.0 2 91.0543:[c]1[c][c]c([c][c]1)[c];100.076:[C]([C])O[c]n[C][C];108.0521:[C]([C])O[c]n[c][c][c];129.0655:[C]([C])Oc([n])n[C][C][O];136.0758:[C]([C])O[c]n[c][c][c][c][c];155.0632:[C]([C])O[c]n([C][C][O])c([c])=O 234.100442308 CNP0063334 C12H14N2O3 91.0543:[C7H4+2H]+H+;100.076:[C5H8NO+H]+H+;108.0521:[C6H6NO]+;129.0655:[C5H10N2O2-H]+;136.0758:[C8H9NO]+H+;155.0632:[C7H10NO3-H]+ UHFFFAOYSA MRCPMNPLEUMJHZ 132.71429426059308 91.0543_556.6;100.076_371.1;108.0521_81.3;129.0655_356.8;136.0758_999.0;155.0632_104.2 6 8 207 207_CNP0063334 0.35077508862580464 0.5986967181526964 InChI=1S/C12H14N2O3/c15-11(16)7-14-12(17)10-5-8-3-1-2-4-9(8)6-13-10/h1-4,10,13H,5-7H2,(H,14,17)(H,15,16) 653.0;1937.0;1213.0;1837.0;865.0 2 91.0543:[c]1[c][c][c]c([c]1)[C];108.0521:[c]1[C][C]([C][O])[N][C][c]1;129.0655:[C]([C])(C(=N[C][C]=O)[O])[N];136.0758:[c]([c])c1[C][N][C]([C][c]1)[C][O];155.0632:[c]1[c][c]c2[C][C]([C]=[N])[N][C]c2[c]1 234.100442308 CNP0388942 C12H14N2O3 91.0543:[C7H6]+H+;108.0521:[C6H7NO-H]+;129.0655:[C5H6N2O2+2H]+H+;136.0758:[C8H9NO]+H+;155.0632:[C10H9N2-2H]+ UHFFFAOYSA NZWOEKJFEMNONQ 121.63043751599038 91.0543_556.6;108.0521_81.3;129.0655_356.8;136.0758_999.0;155.0632_104.2 5 8 207 207_CNP0388942 0.38890540911311977 0.5716841830754775 InChI=1S/C12H14N2O3/c15-9-7-14(5-6-16-8-9)12-13-10-3-1-2-4-11(10)17-12/h1-4,9,15H,5-8H2 1170.0;765.0;1125.0;1731.0;1456.0;2052.0;2549.0 2 91.0543:[C]([C][N])([C][O])[O];100.076:[C]1[C][N][C][C][C]O1;102.0912:[C][C][N][C][C]([C])[O];107.0492:[c]1[c][c][c]c([c]1)o[c];108.0521:[c]1[c][c]c(c([c]1)o)[n];129.0655:[C]([C]N([C])c([n])o)O[C];155.0632:[C]1[C]N([C][C]([C]O1)[O])[c]o[c] 234.100442308 CNP0009362 C12H14N2O3 91.0543:[C3H6NO2+2H]+H+;100.076:[C5H8NO+H]+H+;102.0912:[C5H10NO+H]+H+;107.0492:[C7H4O+2H]+H+;108.0521:[C6H4NO+H]+H+;129.0655:[C5H8N2O2]+H+;155.0632:[C7H10NO3-H]+ UHFFFAOYSA GACKVCNFHNSPMB 116.14260643183836 91.0543_556.6;100.076_371.1;102.0912_199.8;107.0492_713.6;108.0521_81.3;129.0655_356.8;155.0632_104.2 7 8 207 207_CNP0009362 0.3353225489470381 0.5646481170464963 InChI=1S/C12H14N2O3/c1-8(15)13-7-6-12(17)9-4-2-3-5-10(9)14-11(12)16/h2-5,17H,6-7H2,1H3,(H,13,15)(H,14,16) 1256.0;1101.0;1201.0;1509.0;2549.0 2 100.076:[C]([C][C][O])N=[C][C];107.0492:[c]1[c][c]c([c][c]1)[C][O];108.0521:[c]1[c][c]c([c][c]1)[C][O];136.0758:[c]1[c][c]c(c([c]1)[N])[C]([C])[O];155.0632:[C]([C]C([c])([C][O])[O])N=C([C])[O] 234.100442308 CNP0433000 C12H14N2O3 100.076:[C5H7NO+2H]+H+;107.0492:[C7H5O+H]+H+;108.0521:[C7H5O+2H]+H+;136.0758:[C8H7NO+2H]+H+;155.0632:[C7H10NO3-H]+ UHFFFAOYSA QBESIVWHFJCBKT 114.71316851519671 100.076_371.1;107.0492_713.6;108.0521_81.3;136.0758_999.0;155.0632_104.2 5 8 207 207_CNP0433000 0.35169812571404385 0.0 InChI=1S/C10H19O4P/c1-9(2)5-4-6-10(3)7-8-14-15(11,12)13/h5,7H,4,6,8H2,1-3H3,(H2,11,12,13) 2 234.102095718 CNP0419716 C10H19O4P UHFFFAOYSA FFOWJDCTFSWUMJ 0.0 0 8 207 207_CNP0419716 0.21332789757788656 1.0 InChI=1S/C28H46O/c1-6-20(18(2)3)8-7-19(4)26-13-14-27-25-11-9-21-17-22(29)10-12-23(21)24(25)15-16-28(26,27)5/h7-9,18-20,22-27,29H,6,10-17H2,1-5H3 348.0;696.0;696.0;796.0;348.0;1156.0;796.0;696.0;796.0;348.0 2 43.0542:[C]([C])[C];57.0696:[C]([C])([C])[C];71.085:[C]([C])([C])[C][C];81.0693:[C](=[C])[C][C]([C])[C];85.1011:[C]([C])[C][C]([C])[C];91.0548:[C]1[C][C][C]C(=[C])[C]1;95.0854:[C](=[C])[C]([C])[C]([C])[C];97.1:[C](=[C])[C]([C])[C]([C])[C];109.1004:[C](=[C][C][C])[C][C]([C])[C];111.1165:[C]([C])[C]([C]=[C])[C]([C])[C] 398.354866092 CNP0345214 C28H46O 43.0542:[C3H7]+;57.0696:[C4H8]+H+;71.085:[C5H10]+H+;81.0693:[C6H10-H]+;85.1011:[C6H13]+;91.0548:[C7H8-H]+;95.0854:[C7H12-H]+;97.1:[C7H12]+H+;109.1004:[C8H14-H]+;111.1165:[C8H15]+ UHFFFAOYSA DGFDSMDLLKKPHX 7.730091118637793 43.0542_5.0;57.0696_7.1;71.085_4.9;81.0693_10.3;85.1011_19.0;91.0548_9.4;95.0854_22.6;97.1_7.1;109.1004_8.9;111.1165_4.9 10 23 1231 1231_CNP0345214 1.0 0.9902545239375016 InChI=1S/C28H46O/c1-6-20(19(2)3)8-7-9-21-11-13-25-24-12-10-22-18-23(29)14-16-28(22,5)26(24)15-17-27(21,25)4/h7-8,10,19-21,23-26,29H,6,9,11-18H2,1-5H3 348.0;696.0;696.0;796.0;348.0;1520.0;796.0;696.0;796.0;348.0 2 43.0542:[C]([C])[C];57.0696:[C]([C])([C])[C];71.085:[C]([C])([C])[C][C];81.0693:[C](=[C])[C][C]([C])[C];85.1011:[C]([C])[C][C]([C])[C];91.0548:[C]1[C][C][C][C][C]1[C];95.0854:[C](=[C])[C]([C])[C]([C])[C];97.1:[C](=[C])[C]([C])[C]([C])[C];109.1004:[C](=[C][C])[C]([C])[C]([C])[C];111.1165:[C]([C])[C]([C]=[C])[C]([C])[C] 398.354866092 CNP0173002 C28H46O 43.0542:[C3H7]+;57.0696:[C4H8]+H+;71.085:[C5H10]+H+;81.0693:[C6H10-H]+;85.1011:[C6H13]+;91.0548:[C7H9-2H]+;95.0854:[C7H12-H]+;97.1:[C7H12]+H+;109.1004:[C8H14-H]+;111.1165:[C8H15]+ UHFFFAOYSA YZKUABFVXYXDOX 7.654757700680175 43.0542_5.0;57.0696_7.1;71.085_4.9;81.0693_10.3;85.1011_19.0;91.0548_9.4;95.0854_22.6;97.1_7.1;109.1004_8.9;111.1165_4.9 10 23 1231 1231_CNP0173002 0.9952873099090205 0.9705819233094288 InChI=1S/C28H46O/c1-6-28(3,4)19(2)8-7-9-20-10-13-25-23(20)16-17-26-24-15-12-22(29-5)18-21(24)11-14-27(25)26/h17,20-25,27H,2,6-16,18H2,1,3-5H3 696.0;696.0;348.0;796.0;896.0;1492.0;796.0;348.0;796.0;348.0 2 43.0542:[C][C][C];57.0696:[C]([C])([C])[C];71.085:[C]([C])[C]([C])[C];81.0693:[C](=[C])C([C])([C])[C];85.1011:[C](=[C])C([C])([C])[C];91.0548:[C]=1[C][C][C]([C])[C][C]1;95.0854:C(=[C])([C])C([C])([C])[C];97.1:[C]([C])C([C])([C])[C]=[C];109.1004:[C]([C])C(=[C])C([C])([C])[C];111.1165:[C]([C])C([C])([C])C(=[C])[C] 398.354866092 CNP0256117 C28H46O 43.0542:[C3H6]+H+;57.0696:[C4H8]+H+;71.085:[C5H11]+;81.0693:[C6H10-H]+;85.1011:[C6H10+2H]+H+;91.0548:[C7H8-H]+;95.0854:[C7H12-H]+;97.1:[C7H13]+;109.1004:[C8H14-H]+;111.1165:[C8H15]+ UHFFFAOYSA ONJGEKRCOJEESO 7.502686705284604 43.0542_5.0;57.0696_7.1;71.085_4.9;81.0693_10.3;85.1011_19.0;91.0548_9.4;95.0854_22.6;97.1_7.1;109.1004_8.9;111.1165_4.9 10 23 1231 1231_CNP0256117 0.9863871346348309 0.9692385465086154 InChI=1S/C28H46O/c1-6-19(2)8-7-9-20(3)24-12-13-25-23-11-10-21-18-22(29)14-16-27(21,4)26(23)15-17-28(24,25)5/h7,9-10,19-20,22-26,29H,6,8,11-18H2,1-5H3 696.0;348.0;348.0;796.0;612.0;1520.0;796.0;348.0;796.0;696.0 2 43.0542:[C]([C])[C];57.0696:[C]([C])[C][C];71.085:[C]([C])[C]([C])[C];81.0693:[C]([C]=[C])[C]([C])[C];85.1011:[C]([C])[C]([C])[C][C];91.0548:[C]1[C][C][C][C][C]1[C];95.0854:[C]([C]=[C][C][C])[C][C];97.1:[C]([C])[C]([C])[C][C]=[C];109.1004:[C]([C]=[C][C][C])[C]([C])[C];111.1165:[C]([C]=[C][C][C])[C]([C])[C] 398.354866092 CNP0272634 C28H46O 43.0542:[C3H6]+H+;57.0696:[C4H9]+;71.085:[C5H11]+;81.0693:[C6H10-H]+;85.1011:[C6H12]+H+;91.0548:[C7H9-2H]+;95.0854:[C7H12-H]+;97.1:[C7H13]+;109.1004:[C8H14-H]+;111.1165:[C8H14]+H+ UHFFFAOYSA HTIGFJGSNKKGKK 7.492302280207651 43.0542_5.0;57.0696_7.1;71.085_4.9;81.0693_10.3;85.1011_19.0;91.0548_9.4;95.0854_22.6;97.1_7.1;109.1004_8.9;111.1165_4.9 10 23 1231 1231_CNP0272634 0.9851244622506613 0.9605576698092718 InChI=1S/C28H46O/c1-19(2)8-7-9-20(3)24-12-13-25-23-11-10-21-18-22(29-6)14-16-27(21,4)26(23)15-17-28(24,25)5/h7,9-10,19-20,22-26H,8,11-18H2,1-6H3 348.0;348.0;612.0;1044.0;448.0;1520.0;796.0;696.0;1044.0;348.0 2 43.0542:[C]([C])[C];57.0696:[C]([C])([C])[C];71.085:[C]([C])[C]([C])[C];81.0693:[C](=[C])[C]([C])[C][C];85.1011:[C]([C]=[C])[C]([C])[C];91.0548:[C]1[C][C][C][C][C]1[C];95.0854:[C]([C]=[C][C][C])[C][C];97.1:[C]([C]=[C][C][C])[C][C];109.1004:[C]([C]=[C][C]([C])[C])[C][C];111.1165:[C]([C]=[C][C][C])[C]([C])[C] 398.354866092 CNP0141575 C28H46O 43.0542:[C3H7]+;57.0696:[C4H9]+;71.085:[C5H10]+H+;81.0693:[C6H9]+;85.1011:[C6H11+H]+H+;91.0548:[C7H9-2H]+;95.0854:[C7H12-H]+;97.1:[C7H12]+H+;109.1004:[C8H13]+;111.1165:[C8H15]+ UHFFFAOYSA XFWIBUBZNCCNFB 7.425198312332066 43.0542_5.0;57.0696_7.1;71.085_4.9;81.0693_10.3;85.1011_19.0;91.0548_9.4;95.0854_22.6;97.1_7.1;109.1004_8.9;111.1165_4.9 10 23 1231 1231_CNP0141575 0.981057984362843 0.957143967768286 InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h9,18,20,22-26,29H,3,7-8,10-17H2,1-2,4-6H3 348.0;696.0;448.0;796.0;448.0;1520.0;1044.0;348.0;796.0;696.0 2 43.0542:[C]([C])[C];57.0696:[C]([C])[C][C];71.085:[C]([C])([C])[C]=[C];81.0693:[C][C]C(=[C])[C][C];85.1011:[C]([C])([C])C(=[C])[C];91.0548:[C]1[C][C][C][C][C]1[C];95.0854:[C]([C][C]=[C])[C]([C])[C];97.1:[C][C]C(=[C])[C]([C])[C];109.1004:[C]([C]C(=[C])[C][C])[C][C];111.1165:[C]([C]C(=[C])[C][C])[C][C] 398.354866092 CNP0211064 C28H46O 43.0542:[C3H7]+;57.0696:[C4H8]+H+;71.085:[C5H9+H]+H+;81.0693:[C6H10-H]+;85.1011:[C6H11+H]+H+;91.0548:[C7H9-2H]+;95.0854:[C7H11]+;97.1:[C7H13]+;109.1004:[C8H14-H]+;111.1165:[C8H14]+H+ UHFFFAOYSA INDVLXYUCBVVKW 7.398810084503365 43.0542_5.0;57.0696_7.1;71.085_4.9;81.0693_10.3;85.1011_19.0;91.0548_9.4;95.0854_22.6;97.1_7.1;109.1004_8.9;111.1165_4.9 10 23 1231 1231_CNP0211064 0.9792757996487944 0.9543849430990492 InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h9,19-20,22-26,29H,1,7-8,10-17H2,2-6H3 448.0;696.0;448.0;796.0;448.0;1520.0;1044.0;348.0;796.0;696.0 2 43.0542:[C](=[C])[C];57.0696:[C]([C])[C][C];71.085:C(=[C])([C])[C][C];81.0693:[C][C][C]([C])[C]=[C];85.1011:C(=[C])([C])[C]([C])[C];91.0548:[C]1[C][C][C][C][C]1[C];95.0854:[C]1[C][C]C([C])([C])[C]1;97.1:[C][C][C]([C])C(=[C])[C];109.1004:[C]([C][C]([C])[C]=[C])[C][C];111.1165:[C]([C][C]([C])[C]=[C])[C][C] 398.354866092 CNP0292655 C28H46O 43.0542:[C3H5+H]+H+;57.0696:[C4H8]+H+;71.085:[C5H9+H]+H+;81.0693:[C6H10-H]+;85.1011:[C6H11+H]+H+;91.0548:[C7H9-2H]+;95.0854:[C7H11]+;97.1:[C7H13]+;109.1004:[C8H14-H]+;111.1165:[C8H14]+H+ UHFFFAOYSA IBAFJAONJZIYIT 7.377482572411594 43.0542_5.0;57.0696_7.1;71.085_4.9;81.0693_10.3;85.1011_19.0;91.0548_9.4;95.0854_22.6;97.1_7.1;109.1004_8.9;111.1165_4.9 10 23 1231 1231_CNP0292655 0.9779415982063926 0.952761189539574 InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h8,11,18-19,21-23,25-26,29H,7,9-10,12-17H2,1-6H3 348.0;696.0;348.0;796.0;348.0;1244.0;1056.0;712.0;796.0;696.0 2 43.0542:[C]([C])[C];57.0696:[C]([C])[C][C];71.085:[C]([C])([C])[C][C];81.0693:[C]([C][C][C])=[C][C];85.1011:[C]([C])([C])[C]([C])[C];91.0548:[C]([C])=C([C])[C]=[C][C];95.0854:[C]1[C][C][C][C][C]1[C];97.1:[C][C][C]([C])[C]([C])[C];109.1004:[C]([C][C]([C])[C][C])=[C][C];111.1165:[C]([C][C]([C])[C][C])=[C][C] 398.354866092 CNP0198507 C28H46O 43.0542:[C3H7]+;57.0696:[C4H8]+H+;71.085:[C5H11]+;81.0693:[C6H10-H]+;85.1011:[C6H13]+;91.0548:[C7H9-2H]+;95.0854:[C7H10]+H+;97.1:[C7H14-H]+;109.1004:[C8H14-H]+;111.1165:[C8H14]+H+ UHFFFAOYSA YRYIFALNQLZUFQ 7.364930809442639 43.0542_5.0;57.0696_7.1;71.085_4.9;81.0693_10.3;85.1011_19.0;91.0548_9.4;95.0854_22.6;97.1_7.1;109.1004_8.9;111.1165_4.9 10 23 1231 1231_CNP0198507 0.976377617780009 0.9514000670160224 InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h9,20,22-26,29H,7-8,10-17H2,1-6H3 612.0;696.0;448.0;796.0;448.0;1520.0;1044.0;348.0;796.0;696.0 2 43.0542:[C]([C])[C];57.0696:[C]([C])[C][C];71.085:C([C])([C])=[C][C];81.0693:[C][C]C([C])=[C][C];85.1011:C([C])([C])=C([C])[C];91.0548:[C]1[C][C][C][C][C]1[C];95.0854:[C]1[C][C]C([C])([C])[C]1;97.1:[C][C]C([C])=C([C])[C];109.1004:[C]([C]C([C])=[C][C])[C][C];111.1165:[C]([C]C([C])=[C][C])[C][C] 398.354866092 CNP0402333 C28H46O 43.0542:[C3H6]+H+;57.0696:[C4H8]+H+;71.085:[C5H9+H]+H+;81.0693:[C6H10-H]+;85.1011:[C6H11+H]+H+;91.0548:[C7H9-2H]+;95.0854:[C7H11]+;97.1:[C7H13]+;109.1004:[C8H14-H]+;111.1165:[C8H14]+H+ UHFFFAOYSA YTFTXKBJICNYCV 7.354409208311955 43.0542_5.0;57.0696_7.1;71.085_4.9;81.0693_10.3;85.1011_19.0;91.0548_9.4;95.0854_22.6;97.1_7.1;109.1004_8.9;111.1165_4.9 10 23 1231 1231_CNP0402333 0.9764981801682106 0.950291222624994 InChI=1S/C28H46O/c1-18(6-7-20-17-26(20,2)3)23-10-11-24-22-9-8-19-16-21(29)12-14-27(19,4)25(22)13-15-28(23,24)5/h8,18,20-25,29H,6-7,9-17H2,1-5H3 696.0;696.0;448.0;796.0;448.0;1520.0;1044.0;348.0;796.0;696.0 2 43.0542:[C]([C])[C];57.0696:[C]([C])([C])[C];71.085:[C]1[C]C1([C])[C];81.0693:[C]([C])[C]1[C][C]1[C];85.1011:[C]1([C])[C]C1([C])[C];91.0548:[C]1[C][C][C][C][C]1[C];95.0854:[C]1[C][C]C([C])([C])[C]1;97.1:[C]([C])[C]1[C]C1([C])[C];109.1004:[C]([C][C])[C]1[C]C1([C])[C];111.1165:[C]([C][C])[C]1[C]C1([C])[C] 398.354866092 CNP0156981 C28H46O 43.0542:[C3H6]+H+;57.0696:[C4H8]+H+;71.085:[C5H9+H]+H+;81.0693:[C6H10-H]+;85.1011:[C6H11+H]+H+;91.0548:[C7H9-2H]+;95.0854:[C7H11]+;97.1:[C7H13]+;109.1004:[C8H14-H]+;111.1165:[C8H14]+H+ UHFFFAOYSA RPIBVLMTWVBKKJ 7.345837740132914 43.0542_5.0;57.0696_7.1;71.085_4.9;81.0693_10.3;85.1011_19.0;91.0548_9.4;95.0854_22.6;97.1_7.1;109.1004_8.9;111.1165_4.9 10 23 1231 1231_CNP0156981 0.9759619682950782 0.948570105952262 InChI=1S/C28H46O/c1-7-18(2)19(3)16-20(4)24-10-11-25-23-9-8-21-17-22(29)12-14-27(21,5)26(23)13-15-28(24,25)6/h7-8,18-20,22-26,29H,1,9-17H2,2-6H3 696.0;448.0;696.0;796.0;448.0;1520.0;1044.0;348.0;796.0;696.0 2 43.0542:[C]([C])[C];57.0696:[C](=[C])[C][C];71.085:[C]([C])[C]([C])[C];81.0693:[C](=[C])[C][C]([C])[C];85.1011:[C](=[C])[C]([C])[C][C];91.0548:[C]1[C][C][C][C][C]1[C];95.0854:[C]1[C][C]C([C])([C])[C]1;97.1:[C](=[C])[C]([C])[C]([C])[C];109.1004:[C](=[C])[C][C]([C])[C][C][C];111.1165:[C](=[C])[C][C]([C])[C][C][C] 398.354866092 CNP0196892 C28H46O 43.0542:[C3H6]+H+;57.0696:[C4H7+H]+H+;71.085:[C5H10]+H+;81.0693:[C6H10-H]+;85.1011:[C6H11+H]+H+;91.0548:[C7H9-2H]+;95.0854:[C7H11]+;97.1:[C7H13]+;109.1004:[C8H14-H]+;111.1165:[C8H14]+H+ UHFFFAOYSA BKKZEVRYIWEPSO 7.332533351426891 43.0542_5.0;57.0696_7.1;71.085_4.9;81.0693_10.3;85.1011_19.0;91.0548_9.4;95.0854_22.6;97.1_7.1;109.1004_8.9;111.1165_4.9 10 23 1231 1231_CNP0196892 0.9751296755023007 0.948570105952262 InChI=1S/C28H46O/c1-7-17(2)18(3)14-19(4)23-10-11-25-24-9-8-21-16-22(29)12-13-28(21,6)26(24)15-20(5)27(23)25/h7-8,17-20,22-27,29H,1,9-16H2,2-6H3 696.0;448.0;696.0;796.0;448.0;1520.0;1044.0;348.0;796.0;696.0 2 43.0542:[C]([C])[C];57.0696:[C](=[C])[C][C];71.085:[C]([C])[C]([C])[C];81.0693:[C](=[C])[C][C]([C])[C];85.1011:[C](=[C])[C]([C])[C][C];91.0548:[C]1[C][C][C][C][C]1[C];95.0854:[C]1[C][C]([C][C])[C][C]1;97.1:[C](=[C])[C]([C])[C]([C])[C];109.1004:[C](=[C])[C][C]([C])[C][C][C];111.1165:[C](=[C])[C][C]([C])[C][C][C] 398.354866092 CNP0206065 C28H46O 43.0542:[C3H6]+H+;57.0696:[C4H7+H]+H+;71.085:[C5H10]+H+;81.0693:[C6H10-H]+;85.1011:[C6H11+H]+H+;91.0548:[C7H9-2H]+;95.0854:[C7H11]+;97.1:[C7H13]+;109.1004:[C8H14-H]+;111.1165:[C8H14]+H+ UHFFFAOYSA AJCUWDKHNSBHGJ 7.332533351426891 43.0542_5.0;57.0696_7.1;71.085_4.9;81.0693_10.3;85.1011_19.0;91.0548_9.4;95.0854_22.6;97.1_7.1;109.1004_8.9;111.1165_4.9 10 23 1231 1231_CNP0206065 0.9751296755023007 0.946966857822728 InChI=1S/C28H46O/c1-17(2)23-15-19(23)14-18(3)24-8-9-25-22-7-6-20-16-21(29)10-12-27(20,4)26(22)11-13-28(24,25)5/h6,17-19,21-26,29H,7-16H2,1-5H3 348.0;696.0;696.0;796.0;448.0;1520.0;1044.0;348.0;796.0;696.0 2 43.0542:[C]([C])[C];57.0696:[C]([C])([C])[C];71.085:[C]([C])([C])[C][C];81.0693:[C]([C])[C]1[C][C]1[C];85.1011:[C]([C])([C])[C]1[C][C]1;91.0548:[C]1[C][C][C][C][C]1[C];95.0854:[C]([C])([C][C]1[C][C]1)[C];97.1:[C]([C])([C])[C]1[C][C]1[C];109.1004:[C]([C])[C]1[C][C]1[C][C][C];111.1165:[C]([C])[C]1[C][C]1[C][C][C] 398.354866092 CNP0309558 C28H46O 43.0542:[C3H7]+;57.0696:[C4H8]+H+;71.085:[C5H10]+H+;81.0693:[C6H10-H]+;85.1011:[C6H11+H]+H+;91.0548:[C7H9-2H]+;95.0854:[C7H11]+;97.1:[C7H13]+;109.1004:[C8H14-H]+;111.1165:[C8H14]+H+ UHFFFAOYSA VFBHKCYCPIZUPO 7.320140097299808 43.0542_5.0;57.0696_7.1;71.085_4.9;81.0693_10.3;85.1011_19.0;91.0548_9.4;95.0854_22.6;97.1_7.1;109.1004_8.9;111.1165_4.9 10 23 1231 1231_CNP0309558 0.974354381250385 0.946894534548638 InChI=1S/C28H46O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h9-10,12-13,19-22,25-27,29H,7-8,11,14-18H2,1-6H3 348.0;696.0;348.0;796.0;612.0;1492.0;972.0;348.0;796.0;696.0 2 43.0542:[C]([C])[C];57.0696:[C][C][C][C];71.085:[C]([C])([C])[C][C];81.0693:[C]=[C][C]([C])[C][C];85.1011:[C]([C])([C])[C]([C])[C];91.0548:[C]([C][C])[C]=[C][C]=[C];95.0854:[C]1[C][C]([C])[C][C][C]1;97.1:[C]=[C][C]([C])[C]([C])[C];109.1004:[C](=[C][C]([C])[C][C])[C][C];111.1165:[C](=[C][C]([C])[C][C])[C][C] 398.354866092 CNP0150048 C28H46O 43.0542:[C3H7]+;57.0696:[C4H8]+H+;71.085:[C5H11]+;81.0693:[C6H10-H]+;85.1011:[C6H12]+H+;91.0548:[C7H8-H]+;95.0854:[C7H10]+H+;97.1:[C7H13]+;109.1004:[C8H14-H]+;111.1165:[C8H14]+H+ UHFFFAOYSA ILYCWAKSDCYMBB 7.319581031801093 43.0542_5.0;57.0696_7.1;71.085_4.9;81.0693_10.3;85.1011_19.0;91.0548_9.4;95.0854_22.6;97.1_7.1;109.1004_8.9;111.1165_4.9 10 23 1231 1231_CNP0150048 0.9702651618426346 0.9456089695376448 InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7,9,18,20,22-26,29H,8,10-17H2,1-6H3 348.0;896.0;612.0;796.0;448.0;1520.0;1044.0;348.0;796.0;696.0 2 43.0542:[C]([C])[C];57.0696:[C][C]=[C][C];71.085:[C]([C])([C])[C][C];81.0693:[C][C]=C([C])[C][C];85.1011:[C]([C])([C])C([C])=[C];91.0548:[C]1[C][C][C][C][C]1[C];95.0854:[C]([C]=[C][C])[C]([C])[C];97.1:[C][C]=C([C])[C]([C])[C];109.1004:[C]([C]=C([C])[C][C])[C][C];111.1165:[C]([C]=C([C])[C][C])[C][C] 398.354866092 CNP0264359 C28H46O 43.0542:[C3H7]+;57.0696:[C4H6+2H]+H+;71.085:[C5H10]+H+;81.0693:[C6H10-H]+;85.1011:[C6H11+H]+H+;91.0548:[C7H9-2H]+;95.0854:[C7H11]+;97.1:[C7H13]+;109.1004:[C8H14-H]+;111.1165:[C8H14]+H+ UHFFFAOYSA CRJHBQFJDHZHGO 7.309643497127183 43.0542_5.0;57.0696_7.1;71.085_4.9;81.0693_10.3;85.1011_19.0;91.0548_9.4;95.0854_22.6;97.1_7.1;109.1004_8.9;111.1165_4.9 10 23 1231 1231_CNP0264359 0.9736977374266528 0.9453856201135192 InChI=1S/C28H46O/c1-19(2)7-8-21-9-12-27(16-21)13-14-28(18-27)15-20(3)22-17-25(4,5)23(22)10-11-26(6)24(28)29-26/h19,21-24H,3,7-18H2,1-2,4-6H3 348.0;348.0;348.0;796.0;696.0;1244.0;796.0;696.0;696.0;696.0 2 43.0542:[C]([C])[C];57.0696:[C]([C])([C])[C];71.085:[C][C][C]([C])[C];81.0693:[C]1[C]C([C])([C])[C]1;85.1011:[C]([C][C]([C])[C])[C];91.0548:[C](=[C])[C]1[C][C]([C])[C]1;95.0854:[C]1[C]C([C])([C])[C]1[C];97.1:[C]1[C]C([C])([C])[C]1[C];109.1004:[C](=[C])[C]1[C]C([C])([C])[C]1;111.1165:[C][C][C]1[C][C]C1([C])[C] 398.354866092 CNP0229202 C28H46O 43.0542:[C3H7]+;57.0696:[C4H9]+;71.085:[C5H11]+;81.0693:[C6H10-H]+;85.1011:[C6H12]+H+;91.0548:[C7H9-2H]+;95.0854:[C7H12-H]+;97.1:[C7H12]+H+;109.1004:[C8H12]+H+;111.1165:[C8H14]+H+ UHFFFAOYSA XFKHIRZYWNPFRI 7.307916985727397 43.0542_5.0;57.0696_7.1;71.085_4.9;81.0693_10.3;85.1011_19.0;91.0548_9.4;95.0854_22.6;97.1_7.1;109.1004_8.9;111.1165_4.9 10 23 1231 1231_CNP0229202 0.9751970347294824 0.9410155352749148 InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-9,18-20,22-26,29H,10-17H2,1-6H3 348.0;696.0;348.0;796.0;612.0;1520.0;1044.0;348.0;796.0;696.0 2 43.0542:[C]([C])[C];57.0696:[C]([C])[C][C];71.085:[C]([C])([C])[C][C];81.0693:[C]=[C][C]([C])[C][C];85.1011:[C]([C])([C])[C]([C])[C];91.0548:[C]1[C][C][C][C][C]1[C];95.0854:[C](=[C])[C]([C])[C][C][C];97.1:[C]=[C][C]([C])[C]([C])[C];109.1004:[C](=[C][C]([C])[C][C])[C][C];111.1165:[C](=[C][C]([C])[C][C])[C][C] 398.354866092 CNP0215345 C28H46O 43.0542:[C3H7]+;57.0696:[C4H8]+H+;71.085:[C5H11]+;81.0693:[C6H10-H]+;85.1011:[C6H12]+H+;91.0548:[C7H9-2H]+;95.0854:[C7H11]+;97.1:[C7H13]+;109.1004:[C8H14-H]+;111.1165:[C8H14]+H+ UHFFFAOYSA OILXMJHPFNGGTO 7.274135831728808 43.0542_5.0;57.0696_7.1;71.085_4.9;81.0693_10.3;85.1011_19.0;91.0548_9.4;95.0854_22.6;97.1_7.1;109.1004_8.9;111.1165_4.9 10 23 1231 1231_CNP0215345 0.9714764573173278 0.9382863503721144 InChI=1S/C28H46O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h8,12-13,19-20,22,25-27,29H,7,9-11,14-18H2,1-6H3 348.0;696.0;348.0;1044.0;348.0;908.0;808.0;1044.0;1044.0;796.0 2 43.0542:[C]([C])[C];57.0696:[C]([C])[C][C];71.085:[C]([C])([C])[C][C];81.0693:[C][C]C([C])=[C][C];85.1011:[C]([C])([C])[C]([C])[C];91.0548:[C]1[C]C([C])=[C][C][C]1;95.0854:[C]1[C]C([C])=[C][C][C]1;97.1:[C]([C])[C]([C])[C][C][C];109.1004:[C]1[C][C]([C][C])[C]([C])[C]1;111.1165:[C]([C][C]([C])[C][C])[C][C] 398.354866092 CNP0257496 C28H46O 43.0542:[C3H7]+;57.0696:[C4H8]+H+;71.085:[C5H11]+;81.0693:[C6H9]+;85.1011:[C6H13]+;91.0548:[C7H9-2H]+;95.0854:[C7H9+H]+H+;97.1:[C7H13]+;109.1004:[C8H13]+;111.1165:[C8H16-H]+ UHFFFAOYSA BUNBVCKYYMRTNS 7.25303898375055 43.0542_5.0;57.0696_7.1;71.085_4.9;81.0693_10.3;85.1011_19.0;91.0548_9.4;95.0854_22.6;97.1_7.1;109.1004_8.9;111.1165_4.9 10 23 1231 1231_CNP0257496 0.963691876001075 0.9331824787701392 InChI=1S/C28H46O/c1-18(2)15-19(3)16-20(4)24-9-10-25-23-8-7-21-17-22(29)11-13-27(21,5)26(23)12-14-28(24,25)6/h7,16,18,20,22-26,29H,8-15,17H2,1-6H3 348.0;348.0;896.0;796.0;612.0;1520.0;1044.0;348.0;796.0;696.0 2 43.0542:[C]([C])[C];57.0696:[C]([C])([C])[C];71.085:[C]([C])=[C][C][C];81.0693:[C]([C])[C]C([C])=[C];85.1011:[C]([C])([C])[C][C][C];91.0548:[C]1[C][C][C][C][C]1[C];95.0854:C([C])([C])=[C][C]([C])[C];97.1:[C]([C])([C])[C]C([C])=[C];109.1004:[C]([C])[C]C([C])=[C][C][C];111.1165:[C]([C])[C]C([C])=[C][C][C] 398.354866092 CNP0296806 C28H46O 43.0542:[C3H7]+;57.0696:[C4H9]+;71.085:[C5H8+2H]+H+;81.0693:[C6H10-H]+;85.1011:[C6H12]+H+;91.0548:[C7H9-2H]+;95.0854:[C7H11]+;97.1:[C7H13]+;109.1004:[C8H14-H]+;111.1165:[C8H14]+H+ UHFFFAOYSA VWOZANDHAVNMEW 7.213585591209453 43.0542_5.0;57.0696_7.1;71.085_4.9;81.0693_10.3;85.1011_19.0;91.0548_9.4;95.0854_22.6;97.1_7.1;109.1004_8.9;111.1165_4.9 10 23 1231 1231_CNP0296806 0.967688569733858 0.9312906463448216 InChI=1S/C28H46O/c1-18(2)7-8-19(3)20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h9,18,20,22-26,29H,3,7-8,10-17H2,1-2,4-6H3 348.0;348.0;348.0;796.0;896.0;1520.0;1044.0;348.0;796.0;696.0 2 43.0542:[C]([C])[C];57.0696:[C]([C])([C])[C];71.085:[C][C][C]([C])[C];81.0693:[C]([C][C][C])[C]=[C];85.1011:[C]([C][C][C])[C]=[C];91.0548:[C]1[C][C][C][C][C]1[C];95.0854:C(=[C])([C])[C]([C])[C][C];97.1:[C]([C][C]([C])[C])[C]=[C];109.1004:[C]([C][C][C])C(=[C])[C][C];111.1165:[C]([C][C][C])C(=[C])[C][C] 398.354866092 CNP0131867 C28H46O 43.0542:[C3H7]+;57.0696:[C4H9]+;71.085:[C5H11]+;81.0693:[C6H10-H]+;85.1011:[C6H10+2H]+H+;91.0548:[C7H9-2H]+;95.0854:[C7H11]+;97.1:[C7H13]+;109.1004:[C8H14-H]+;111.1165:[C8H14]+H+ UHFFFAOYSA AQZKOFZGLJSRLJ 7.198961554180556 43.0542_5.0;57.0696_7.1;71.085_4.9;81.0693_10.3;85.1011_19.0;91.0548_9.4;95.0854_22.6;97.1_7.1;109.1004_8.9;111.1165_4.9 10 23 1231 1231_CNP0131867 0.966773722694328 0.9295948941706002 InChI=1S/C28H46O/c1-17(2)14-19-15-23(19)18(3)24-8-9-25-22-7-6-20-16-21(29)10-12-27(20,4)26(22)11-13-28(24,25)5/h6,17-19,21-26,29H,7-16H2,1-5H3 348.0;348.0;696.0;796.0;696.0;1520.0;1044.0;348.0;796.0;696.0 2 43.0542:[C]([C])[C];57.0696:[C]([C])([C])[C];71.085:[C]([C])([C])[C][C];81.0693:[C]([C])[C][C]1[C][C]1;85.1011:[C]([C])([C])[C][C][C];91.0548:[C]1[C][C][C][C][C]1[C];95.0854:[C]([C])([C]1[C][C]1[C])[C];97.1:[C]([C])([C])[C][C]1[C][C]1;109.1004:[C]([C])[C][C]1[C][C]1[C][C];111.1165:[C]([C])[C][C]1[C][C]1[C][C] 398.354866092 CNP0186089 C28H46O 43.0542:[C3H7]+;57.0696:[C4H9]+;71.085:[C5H10]+H+;81.0693:[C6H10-H]+;85.1011:[C6H12]+H+;91.0548:[C7H9-2H]+;95.0854:[C7H11]+;97.1:[C7H13]+;109.1004:[C8H14-H]+;111.1165:[C8H14]+H+ UHFFFAOYSA MEMPEKZNYBWOLL 7.185853235359195 43.0542_5.0;57.0696_7.1;71.085_4.9;81.0693_10.3;85.1011_19.0;91.0548_9.4;95.0854_22.6;97.1_7.1;109.1004_8.9;111.1165_4.9 10 23 1231 1231_CNP0186089 0.9659536955948861 0.927258492567918 InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h9,18-19,22-26,29H,4,7-8,10-17H2,1-3,5-6H3 348.0;696.0;348.0;796.0;348.0;1520.0;1044.0;1144.0;796.0;696.0 2 43.0542:[C]([C])[C];57.0696:[C]([C])[C][C];71.085:[C]([C])([C])[C][C];81.0693:[C]([C][C][C])[C]=[C];85.1011:[C]([C])([C])[C]([C])[C];91.0548:[C]1[C][C][C][C][C]1[C];95.0854:[C]([C])C(=[C])[C][C][C];97.1:[C]([C])C(=[C])[C][C][C];109.1004:[C]([C][C]([C])[C][C])[C]=[C];111.1165:[C]([C][C]([C])[C][C])[C]=[C] 398.354866092 CNP0125519 C28H46O 43.0542:[C3H7]+;57.0696:[C4H8]+H+;71.085:[C5H11]+;81.0693:[C6H10-H]+;85.1011:[C6H13]+;91.0548:[C7H9-2H]+;95.0854:[C7H11]+;97.1:[C7H11+H]+H+;109.1004:[C8H14-H]+;111.1165:[C8H14]+H+ UHFFFAOYSA GFCBDAAFZPWBSM 7.167792638080731 43.0542_5.0;57.0696_7.1;71.085_4.9;81.0693_10.3;85.1011_19.0;91.0548_9.4;95.0854_22.6;97.1_7.1;109.1004_8.9;111.1165_4.9 10 23 1231 1231_CNP0125519 0.9659151758783797 0.9181979581704356 InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-8,18-19,21-23,25-26,29H,9-17H2,1-6H3 348.0;696.0;348.0;796.0;612.0;1244.0;1056.0;348.0;960.0;1060.0 2 43.0542:[C]([C])[C];57.0696:[C]([C])[C][C];71.085:[C]([C])([C])[C][C];81.0693:[C]=[C][C]([C])[C][C];85.1011:[C]([C])([C])[C]([C])[C];91.0548:[C](=[C])C([C])=[C][C][C];95.0854:[C]1[C][C][C][C][C]1[C];97.1:[C]=[C][C]([C])[C]([C])[C];109.1004:[C](=[C][C]([C])[C][C])[C][C];111.1165:[C](=[C][C]([C])[C][C])[C][C] 398.354866092 CNP0271871 C28H46O 43.0542:[C3H7]+;57.0696:[C4H8]+H+;71.085:[C5H11]+;81.0693:[C6H10-H]+;85.1011:[C6H12]+H+;91.0548:[C7H9-2H]+;95.0854:[C7H10]+H+;97.1:[C7H13]+;109.1004:[C8H13]+;111.1165:[C8H13+H]+H+ UHFFFAOYSA HSCILFNIWDDIGQ 7.09775388160464 43.0542_5.0;57.0696_7.1;71.085_4.9;81.0693_10.3;85.1011_19.0;91.0548_9.4;95.0854_22.6;97.1_7.1;109.1004_8.9;111.1165_4.9 10 23 1231 1231_CNP0271871 0.9601613267319425 0.911802421250393 InChI=1S/C28H46O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h12-13,19-20,22,25-27,29H,4,7-11,14-18H2,1-3,5-6H3 348.0;696.0;348.0;1044.0;348.0;1072.0;1044.0;1044.0;1044.0;796.0 2 43.0542:[C]([C])[C];57.0696:[C]([C])[C][C];71.085:[C]([C])([C])[C][C];81.0693:[C]1[C][C][C]([C])[C]1;85.1011:[C]([C])([C])[C]([C])[C];91.0548:[C]1[C]C(=[C])[C][C][C]1;95.0854:[C]1[C][C]C([C])([C])[C]1;97.1:[C]([C])[C]([C])[C][C][C];109.1004:[C]1[C][C]([C][C])[C]([C])[C]1;111.1165:[C]([C][C]([C])[C][C])[C][C] 398.354866092 CNP0213230 C28H46O 43.0542:[C3H7]+;57.0696:[C4H8]+H+;71.085:[C5H11]+;81.0693:[C6H9]+;85.1011:[C6H13]+;91.0548:[C7H8-H]+;95.0854:[C7H11]+;97.1:[C7H13]+;109.1004:[C8H13]+;111.1165:[C8H16-H]+ UHFFFAOYSA DIPPFEXMRDPFBK 7.048315798460099 43.0542_5.0;57.0696_7.1;71.085_4.9;81.0693_10.3;85.1011_19.0;91.0548_9.4;95.0854_22.6;97.1_7.1;109.1004_8.9;111.1165_4.9 10 23 1231 1231_CNP0213230 0.952218602255571 0.9098560190976897 InChI=1S/C28H46O/c1-18(2)8-7-9-19(3)22-12-13-24-21-10-11-23-20(4)26(29)15-17-28(23,6)25(21)14-16-27(22,24)5/h13,18-20,22-23,26,29H,7-12,14-17H2,1-6H3 348.0;348.0;348.0;1144.0;348.0;1244.0;1144.0;796.0;1056.0;1044.0 2 43.0542:[C]([C])[C];57.0696:[C]([C])([C])[C];71.085:[C]([C])[C]([C])[C];81.0693:[C]=1[C][C][C]([C])[C]1;85.1011:[C]([C][C])[C]([C])[C];91.0548:[C]=1[C][C]C([C])([C])[C]1;95.0854:[C]=1[C][C]C([C])([C])[C]1;97.1:[C]([C][C][C][C])[C][C];109.1004:[C]1[C][C][C]([C])[C][C]1[C];111.1165:[C]([C][C][C]([C])[C])[C][C] 398.354866092 CNP0194763 C28H46O 43.0542:[C3H7]+;57.0696:[C4H9]+;71.085:[C5H11]+;81.0693:[C6H7+H]+H+;85.1011:[C6H13]+;91.0548:[C7H9-2H]+;95.0854:[C7H9+H]+H+;97.1:[C7H14-H]+;109.1004:[C8H12]+H+;111.1165:[C8H15]+ UHFFFAOYSA OUCINTVMAVITJZ 7.0332699324661885 43.0542_5.0;57.0696_7.1;71.085_4.9;81.0693_10.3;85.1011_19.0;91.0548_9.4;95.0854_22.6;97.1_7.1;109.1004_8.9;111.1165_4.9 10 23 1231 1231_CNP0194763 0.9532193159433248 0.9088888994878428 InChI=1S/C28H46O/c1-18(2)19(3)6-7-20(4)23-8-9-24-22-11-14-27-16-21(29)10-15-28(27,17-27)25(22)12-13-26(23,24)5/h12,18-24,29H,6-11,13-17H2,1-5H3 348.0;696.0;348.0;1044.0;348.0;1156.0;1044.0;1044.0;1044.0;796.0 2 43.0542:[C]([C])[C];57.0696:[C]([C])[C][C];71.085:[C]([C])([C])[C][C];81.0693:[C]1[C][C][C]([C])[C]1;85.1011:[C]([C])([C])[C]([C])[C];91.0548:[C]1[C][C][C][C]2[C][C]12;95.0854:[C]1[C][C]C([C])([C])[C]1;97.1:[C]([C])[C]([C])[C][C][C];109.1004:[C]1[C][C]([C][C])[C]([C])[C]1;111.1165:[C]([C][C]([C])[C][C])[C][C] 398.354866092 CNP0359973 C28H46O 43.0542:[C3H7]+;57.0696:[C4H8]+H+;71.085:[C5H11]+;81.0693:[C6H9]+;85.1011:[C6H13]+;91.0548:[C7H8-H]+;95.0854:[C7H11]+;97.1:[C7H13]+;109.1004:[C8H13]+;111.1165:[C8H16-H]+ UHFFFAOYSA QTDQCYQUOZSSJT 7.025794009759451 43.0542_5.0;57.0696_7.1;71.085_4.9;81.0693_10.3;85.1011_19.0;91.0548_9.4;95.0854_22.6;97.1_7.1;109.1004_8.9;111.1165_4.9 10 23 1231 1231_CNP0359973 0.9557976800409438 0.9016785326911564 InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h12,18-22,24,29H,7-11,13-17H2,1-6H3 348.0;696.0;348.0;1144.0;348.0;1244.0;1056.0;1044.0;1056.0;796.0 2 43.0542:[C]([C])[C];57.0696:[C]([C])[C][C];71.085:[C]([C])([C])[C][C];81.0693:[C]=1[C][C][C]([C])[C]1;85.1011:[C]([C])([C])[C]([C])[C];91.0548:[C]=1[C][C]C([C])([C])[C]1;95.0854:[C]1[C][C][C][C][C]1[C];97.1:[C]([C][C][C])[C]([C])[C];109.1004:[C]1[C][C][C][C]([C])[C]1[C];111.1165:[C]([C][C]([C])[C][C])[C][C] 398.354866092 CNP0298970 C28H46O 43.0542:[C3H7]+;57.0696:[C4H8]+H+;71.085:[C5H11]+;81.0693:[C6H7+H]+H+;85.1011:[C6H13]+;91.0548:[C7H9-2H]+;95.0854:[C7H10]+H+;97.1:[C7H13]+;109.1004:[C8H12]+H+;111.1165:[C8H16-H]+ UHFFFAOYSA ZWTGNSZOWCZDDE 6.970057217422264 43.0542_5.0;57.0696_7.1;71.085_4.9;81.0693_10.3;85.1011_19.0;91.0548_9.4;95.0854_22.6;97.1_7.1;109.1004_8.9;111.1165_4.9 10 23 1231 1231_CNP0298970 0.9492648699101048 0.9011306060214068 InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h11-12,18-22,24,26,29H,7-10,13-17H2,1-6H3 348.0;696.0;348.0;1044.0;348.0;1408.0;1044.0;1044.0;1056.0;796.0 2 43.0542:[C]([C])[C];57.0696:[C]([C])[C][C];71.085:[C]([C])([C])[C][C];81.0693:[C]=[C][C][C]([C])[C];85.1011:[C]([C])([C])[C]([C])[C];91.0548:[C]1=[C][C]C([C])([C])[C]1;95.0854:[C]([C])[C]([C])[C][C]=[C];97.1:[C]([C][C][C])[C]([C])[C];109.1004:[C]1[C][C][C][C]([C])[C]1[C];111.1165:[C]([C][C]([C])[C][C])[C][C] 398.354866092 CNP0308017 C28H46O 43.0542:[C3H7]+;57.0696:[C4H8]+H+;71.085:[C5H11]+;81.0693:[C6H9]+;85.1011:[C6H13]+;91.0548:[C7H8-H]+;95.0854:[C7H11]+;97.1:[C7H13]+;109.1004:[C8H12]+H+;111.1165:[C8H16-H]+ UHFFFAOYSA NYUMNLVAZKZCMG 6.965821694338768 43.0542_5.0;57.0696_7.1;71.085_4.9;81.0693_10.3;85.1011_19.0;91.0548_9.4;95.0854_22.6;97.1_7.1;109.1004_8.9;111.1165_4.9 10 23 1231 1231_CNP0308017 0.9498722624529511 0.8991434234253443 InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h9-10,18-20,22,24-26,29H,7-8,11-17H2,1-6H3 348.0;696.0;348.0;1044.0;348.0;1520.0;1044.0;1044.0;1044.0;796.0 2 43.0542:[C]([C])[C];57.0696:[C]([C])[C][C];71.085:[C]([C])([C])[C][C];81.0693:[C]1[C][C][C]([C])[C]1;85.1011:[C]([C])([C])[C]([C])[C];91.0548:[C]1[C][C][C][C][C]1[C];95.0854:[C]1[C][C]C([C])([C])[C]1;97.1:[C]([C])[C]([C])[C][C][C];109.1004:[C]1[C][C]([C][C])[C]([C])[C]1;111.1165:[C]([C][C]([C])[C][C])[C][C] 398.354866092 CNP0279801 C28H46O 43.0542:[C3H7]+;57.0696:[C4H8]+H+;71.085:[C5H11]+;81.0693:[C6H9]+;85.1011:[C6H13]+;91.0548:[C7H9-2H]+;95.0854:[C7H11]+;97.1:[C7H13]+;109.1004:[C8H13]+;111.1165:[C8H16-H]+ UHFFFAOYSA ZKQRGSXITBHHPC 6.950460591801834 43.0542_5.0;57.0696_7.1;71.085_4.9;81.0693_10.3;85.1011_19.0;91.0548_9.4;95.0854_22.6;97.1_7.1;109.1004_8.9;111.1165_4.9 10 23 1231 1231_CNP0279801 0.9483365024054515 0.8991434234253443 InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h9,18-20,22,24-25,29H,7-8,10-17H2,1-6H3 348.0;696.0;348.0;1044.0;348.0;1520.0;1044.0;1044.0;1044.0;796.0 2 43.0542:[C]([C])[C];57.0696:[C]([C])[C][C];71.085:[C]([C])([C])[C][C];81.0693:[C]1[C][C][C]([C])[C]1;85.1011:[C]([C])([C])[C]([C])[C];91.0548:[C]1[C][C][C][C][C]1[C];95.0854:[C]1[C][C]C([C])([C])[C]1;97.1:[C]([C])[C]([C])[C][C][C];109.1004:[C]1[C][C]([C][C])[C]([C])[C]1;111.1165:[C]([C][C]([C])[C][C])[C][C] 398.354866092 CNP0313512 C28H46O 43.0542:[C3H7]+;57.0696:[C4H8]+H+;71.085:[C5H11]+;81.0693:[C6H9]+;85.1011:[C6H13]+;91.0548:[C7H9-2H]+;95.0854:[C7H11]+;97.1:[C7H13]+;109.1004:[C8H13]+;111.1165:[C8H16-H]+ UHFFFAOYSA OZOGHPJPLIDDPR 6.950460591801834 43.0542_5.0;57.0696_7.1;71.085_4.9;81.0693_10.3;85.1011_19.0;91.0548_9.4;95.0854_22.6;97.1_7.1;109.1004_8.9;111.1165_4.9 10 23 1231 1231_CNP0313512 0.9492559123243116 0.8987302214499958 InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h17-20,23-26H,7-16H2,1-6H3 348.0;696.0;348.0;1044.0;348.0;1539.0;1044.0;1044.0;1044.0;796.0 2 43.0542:[C]([C])[C];57.0696:[C]([C])[C][C];71.085:[C]([C])([C])[C][C];81.0693:[C]1[C][C][C]([C])[C]1;85.1011:[C]([C])([C])[C]([C])[C];91.0548:[C]1[C][C][C]=[C][C]1[C];95.0854:[C]1[C][C]C([C])([C])[C]1;97.1:[C]([C])[C]([C])[C][C][C];109.1004:[C]1[C][C]([C][C])[C]([C])[C]1;111.1165:[C]([C][C]([C])[C][C])[C][C] 398.354866092 CNP0296331 C28H46O 43.0542:[C3H7]+;57.0696:[C4H8]+H+;71.085:[C5H11]+;81.0693:[C6H9]+;85.1011:[C6H13]+;91.0548:[C7H8-H]+;95.0854:[C7H11]+;97.1:[C7H13]+;109.1004:[C8H13]+;111.1165:[C8H16-H]+ UHFFFAOYSA QQIOPZFVTIHASB 6.947266502881989 43.0542_5.0;57.0696_7.1;71.085_4.9;81.0693_10.3;85.1011_19.0;91.0548_9.4;95.0854_22.6;97.1_7.1;109.1004_8.9;111.1165_4.9 10 23 1231 1231_CNP0296331 0.9408968985094965 0.8962623342071501 InChI=1S/C28H46O/c1-18(2)15-19(3)16-20(4)24-9-10-25-23-8-7-21-17-22(29)11-13-27(21,5)26(23)12-14-28(24,25)6/h7-8,18-20,22,24-26,29H,9-17H2,1-6H3 348.0;348.0;696.0;1044.0;348.0;1520.0;1044.0;1044.0;1044.0;796.0 2 43.0542:[C]([C])[C];57.0696:[C]([C])([C])[C];71.085:[C]([C])[C][C][C];81.0693:[C]1[C][C][C]([C])[C]1;85.1011:[C]([C])([C])[C][C][C];91.0548:[C]1[C][C][C][C][C]1[C];95.0854:[C]1[C][C]C([C])([C])[C]1;97.1:[C]([C])([C])[C][C]([C])[C];109.1004:[C]1[C][C]([C][C])[C]([C])[C]1;111.1165:[C]([C])[C][C]([C])[C][C][C] 398.354866092 CNP0307079 C28H46O 43.0542:[C3H7]+;57.0696:[C4H9]+;71.085:[C5H10]+H+;81.0693:[C6H9]+;85.1011:[C6H13]+;91.0548:[C7H9-2H]+;95.0854:[C7H11]+;97.1:[C7H13]+;109.1004:[C8H13]+;111.1165:[C8H16-H]+ UHFFFAOYSA LATVVKIIEPSSHS 6.928189509624268 43.0542_5.0;57.0696_7.1;71.085_4.9;81.0693_10.3;85.1011_19.0;91.0548_9.4;95.0854_22.6;97.1_7.1;109.1004_8.9;111.1165_4.9 10 23 1231 1231_CNP0307079 0.9469432733294436 0.8920291423257861 InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h9,18-20,23-26H,7-8,10-17H2,1-6H3 348.0;696.0;348.0;1044.0;348.0;1903.0;1044.0;1044.0;1044.0;796.0 2 43.0542:[C]([C])[C];57.0696:[C]([C])[C][C];71.085:[C]([C])([C])[C][C];81.0693:[C]1[C][C][C]([C])[C]1;85.1011:[C]([C])([C])[C]([C])[C];91.0548:[C]1[C][C][C][C][C]1[C];95.0854:[C]1[C][C]C([C])([C])[C]1;97.1:[C]([C])[C]([C])[C][C][C];109.1004:[C]1[C][C]([C][C])[C]([C])[C]1;111.1165:[C]([C][C]([C])[C][C])[C][C] 398.354866092 CNP0059682 C28H46O 43.0542:[C3H7]+;57.0696:[C4H8]+H+;71.085:[C5H11]+;81.0693:[C6H9]+;85.1011:[C6H13]+;91.0548:[C7H9-2H]+;95.0854:[C7H11]+;97.1:[C7H13]+;109.1004:[C8H13]+;111.1165:[C8H16-H]+ UHFFFAOYSA ATIPVUGMJZAJPC 6.895466550658647 43.0542_5.0;57.0696_7.1;71.085_4.9;81.0693_10.3;85.1011_19.0;91.0548_9.4;95.0854_22.6;97.1_7.1;109.1004_8.9;111.1165_4.9 10 23 1231 1231_CNP0059682 0.9375096869261219 0.8895799501919495 InChI=1S/C28H46O/c1-18(2)8-7-9-19(3)22-12-13-24-21-10-11-23-20(4)26(29)15-17-28(23,6)25(21)14-16-27(22,24)5/h7,9,18-20,22-24,26,29H,8,10-17H2,1-6H3 348.0;348.0;612.0;1044.0;448.0;796.0;696.0;1044.0;348.0 2 43.0542:[C]([C])[C];57.0696:[C]([C])([C])[C];71.085:[C]([C])[C]([C])[C];81.0693:[C](=[C])[C]([C])[C][C];85.1011:[C]([C]=[C])[C]([C])[C];95.0854:[C]([C]=[C][C][C])[C][C];97.1:[C]([C]=[C][C][C])[C][C];109.1004:[C]([C]=[C][C]([C])[C])[C][C];111.1165:[C]([C]=[C][C][C])[C]([C])[C] 398.354866092 CNP0285705 C28H46O 43.0542:[C3H7]+;57.0696:[C4H9]+;71.085:[C5H10]+H+;81.0693:[C6H9]+;85.1011:[C6H11+H]+H+;95.0854:[C7H12-H]+;97.1:[C7H12]+H+;109.1004:[C8H13]+;111.1165:[C8H15]+ UHFFFAOYSA WHZWKTIGZKBCTQ 6.876534072297039 43.0542_5.0;57.0696_7.1;71.085_4.9;81.0693_10.3;85.1011_19.0;95.0854_22.6;97.1_7.1;109.1004_8.9;111.1165_4.9 9 23 1231 1231_CNP0285705 0.9486713305429748 0.8895799501919495 InChI=1S/C28H46O/c1-19(2)8-7-9-20(3)23-13-16-28(6)25-11-10-21-18-22(29)12-15-26(21,4)24(25)14-17-27(23,28)5/h7,9,11,19-24,29H,8,10,12-18H2,1-6H3 348.0;348.0;612.0;1044.0;448.0;796.0;696.0;1044.0;348.0 2 43.0542:[C]([C])[C];57.0696:[C]([C])([C])[C];71.085:[C]([C])[C]([C])[C];81.0693:[C](=[C])[C]([C])[C][C];85.1011:[C]([C]=[C])[C]([C])[C];95.0854:[C]([C]=[C][C][C])[C][C];97.1:[C]([C]=[C][C][C])[C][C];109.1004:[C]([C]=[C][C]([C])[C])[C][C];111.1165:[C]([C]=[C][C][C])[C]([C])[C] 398.354866092 CNP0305726 C28H46O 43.0542:[C3H7]+;57.0696:[C4H9]+;71.085:[C5H10]+H+;81.0693:[C6H9]+;85.1011:[C6H11+H]+H+;95.0854:[C7H12-H]+;97.1:[C7H12]+H+;109.1004:[C8H13]+;111.1165:[C8H15]+ UHFFFAOYSA OIQNVPOUBYNZBG 6.876534072297039 43.0542_5.0;57.0696_7.1;71.085_4.9;81.0693_10.3;85.1011_19.0;95.0854_22.6;97.1_7.1;109.1004_8.9;111.1165_4.9 9 23 1231 1231_CNP0305726 0.9481737142699679 0.8869749432678319 InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h9,14,16,18-20,22-26,29H,7-8,10-13,15,17H2,1-6H3 348.0;696.0;348.0;1044.0;348.0;1520.0;1244.0;1044.0;1044.0;796.0 2 43.0542:[C]([C])[C];57.0696:[C]([C])[C][C];71.085:[C]([C])([C])[C][C];81.0693:[C]1[C][C][C]([C])[C]1;85.1011:[C]([C])([C])[C]([C])[C];91.0548:[C]1[C][C][C][C][C]1[C];95.0854:[C]([C])[C]([C])[C][C][C];97.1:[C]([C])[C]([C])[C][C][C];109.1004:[C]1[C][C]([C][C])[C]([C])[C]1;111.1165:[C]([C][C]([C])[C][C])[C][C] 398.354866092 CNP0434081 C28H46O 43.0542:[C3H7]+;57.0696:[C4H8]+H+;71.085:[C5H11]+;81.0693:[C6H9]+;85.1011:[C6H13]+;91.0548:[C7H9-2H]+;95.0854:[C7H13-2H]+;97.1:[C7H13]+;109.1004:[C8H13]+;111.1165:[C8H16-H]+ UHFFFAOYSA SNAVULZVUJJIQZ 6.856397131408928 43.0542_5.0;57.0696_7.1;71.085_4.9;81.0693_10.3;85.1011_19.0;91.0548_9.4;95.0854_22.6;97.1_7.1;109.1004_8.9;111.1165_4.9 10 23 1231 1231_CNP0434081 0.943831346357534 0.8868945442186934 InChI=1S/C28H46O/c1-23(2)13-8-14-24(3)15-9-16-25(4)17-10-18-26(5)19-11-20-27(6)21-12-22-28(7)29/h13,15,17,19,21H,8-12,14,16,18,20,22H2,1-7H3 612.0;448.0;448.0;796.0;448.0;796.0;696.0;696.0;612.0 2 43.0542:[C]([C])[C];57.0696:C([C])([C])=[C];71.085:[C]([C])=C([C])[C];81.0693:[C]([C])C([C])=[C][C];85.1011:[C]([C][C])=C([C])[C];95.0854:[C]([C])C([C])=[C][C][C];97.1:[C]([C])C([C])=[C][C][C];109.1004:[C]([C][C]C([C])=[C])=[C][C];111.1165:[C]([C][C][C][C])=C([C])[C] 398.354866092 CNP0390501 C28H46O 43.0542:[C3H6]+H+;57.0696:[C4H7+H]+H+;71.085:[C5H9+H]+H+;81.0693:[C6H10-H]+;85.1011:[C6H11+H]+H+;95.0854:[C7H12-H]+;97.1:[C7H12]+H+;109.1004:[C8H12]+H+;111.1165:[C8H14]+H+ UHFFFAOYSA BAWIJQDONYVQRF 6.855775639433235 43.0542_5.0;57.0696_7.1;71.085_4.9;81.0693_10.3;85.1011_19.0;95.0854_22.6;97.1_7.1;109.1004_8.9;111.1165_4.9 9 23 1231 1231_CNP0390501 0.931005497854976 0.8861662481509637 InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h18,20-22,24,26,29H,3,7-17H2,1-2,4-6H3 348.0;696.0;448.0;796.0;448.0;1044.0;348.0;796.0;696.0 2 43.0542:[C]([C])[C];57.0696:[C]([C])[C][C];71.085:[C]([C])([C])[C]=[C];81.0693:[C][C]C(=[C])[C][C];85.1011:[C]([C])([C])C(=[C])[C];95.0854:[C]([C][C]=[C])[C]([C])[C];97.1:[C][C]C(=[C])[C]([C])[C];109.1004:[C]([C]C(=[C])[C][C])[C][C];111.1165:[C]([C]C(=[C])[C][C])[C][C] 398.354866092 CNP0142342 C28H46O 43.0542:[C3H7]+;57.0696:[C4H8]+H+;71.085:[C5H9+H]+H+;81.0693:[C6H10-H]+;85.1011:[C6H11+H]+H+;95.0854:[C7H11]+;97.1:[C7H13]+;109.1004:[C8H14-H]+;111.1165:[C8H14]+H+ UHFFFAOYSA GKASLTRZJRYZOB 6.850145844468338 43.0542_5.0;57.0696_7.1;71.085_4.9;81.0693_10.3;85.1011_19.0;95.0854_22.6;97.1_7.1;109.1004_8.9;111.1165_4.9 9 23 1231 1231_CNP0142342 0.9462845581463122 0.8861662481509637 InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h18,20-21,23-26H,3,7-17H2,1-2,4-6H3 348.0;696.0;448.0;796.0;448.0;1044.0;348.0;796.0;696.0 2 43.0542:[C]([C])[C];57.0696:[C]([C])[C][C];71.085:[C]([C])([C])[C]=[C];81.0693:[C][C]C(=[C])[C][C];85.1011:[C]([C])([C])C(=[C])[C];95.0854:[C]([C][C]=[C])[C]([C])[C];97.1:[C][C]C(=[C])[C]([C])[C];109.1004:[C]([C]C(=[C])[C][C])[C][C];111.1165:[C]([C]C(=[C])[C][C])[C][C] 398.354866092 CNP0151383 C28H46O 43.0542:[C3H7]+;57.0696:[C4H8]+H+;71.085:[C5H9+H]+H+;81.0693:[C6H10-H]+;85.1011:[C6H11+H]+H+;95.0854:[C7H11]+;97.1:[C7H13]+;109.1004:[C8H14-H]+;111.1165:[C8H14]+H+ UHFFFAOYSA DJUDYELITFUXCI 6.850145844468338 43.0542_5.0;57.0696_7.1;71.085_4.9;81.0693_10.3;85.1011_19.0;95.0854_22.6;97.1_7.1;109.1004_8.9;111.1165_4.9 9 23 1231 1231_CNP0151383 0.9349221123515097 0.8861662481509637 InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h10,18,20-22,24-26,29H,3,7-9,11-17H2,1-2,4-6H3 348.0;696.0;448.0;796.0;448.0;1044.0;348.0;796.0;696.0 2 43.0542:[C]([C])[C];57.0696:[C]([C])[C][C];71.085:[C]([C])([C])[C]=[C];81.0693:[C][C]C(=[C])[C][C];85.1011:[C]([C])([C])C(=[C])[C];95.0854:[C]([C][C]=[C])[C]([C])[C];97.1:[C][C]C(=[C])[C]([C])[C];109.1004:[C]([C]C(=[C])[C][C])[C][C];111.1165:[C]([C]C(=[C])[C][C])[C][C] 398.354866092 CNP0237247 C28H46O 43.0542:[C3H7]+;57.0696:[C4H8]+H+;71.085:[C5H9+H]+H+;81.0693:[C6H10-H]+;85.1011:[C6H11+H]+H+;95.0854:[C7H11]+;97.1:[C7H13]+;109.1004:[C8H14-H]+;111.1165:[C8H14]+H+ UHFFFAOYSA BTCAEOLDEYPGGE 6.850145844468338 43.0542_5.0;57.0696_7.1;71.085_4.9;81.0693_10.3;85.1011_19.0;95.0854_22.6;97.1_7.1;109.1004_8.9;111.1165_4.9 9 23 1231 1231_CNP0237247 0.9470205420459389 0.8861662481509637 InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h18,20-22,24-25,29H,3,7-17H2,1-2,4-6H3 348.0;696.0;448.0;796.0;448.0;1044.0;348.0;796.0;696.0 2 43.0542:[C]([C])[C];57.0696:[C]([C])[C][C];71.085:[C]([C])([C])[C]=[C];81.0693:[C][C]C(=[C])[C][C];85.1011:[C]([C])([C])C(=[C])[C];95.0854:[C]([C][C]=[C])[C]([C])[C];97.1:[C][C]C(=[C])[C]([C])[C];109.1004:[C]([C]C(=[C])[C][C])[C][C];111.1165:[C]([C]C(=[C])[C][C])[C][C] 398.354866092 CNP0278230 C28H46O 43.0542:[C3H7]+;57.0696:[C4H8]+H+;71.085:[C5H9+H]+H+;81.0693:[C6H10-H]+;85.1011:[C6H11+H]+H+;95.0854:[C7H11]+;97.1:[C7H13]+;109.1004:[C8H14-H]+;111.1165:[C8H14]+H+ UHFFFAOYSA SLQKYSPHBZMASJ 6.850145844468338 43.0542_5.0;57.0696_7.1;71.085_4.9;81.0693_10.3;85.1011_19.0;95.0854_22.6;97.1_7.1;109.1004_8.9;111.1165_4.9 9 23 1231 1231_CNP0278230 0.9475377919268607 0.8855574952669866 InChI=1S/C28H46O/c1-18(2)8-7-9-19(3)22-12-13-24-21-10-11-23-20(4)26(29)15-17-28(23,6)25(21)14-16-27(22,24)5/h8,14,19-24,26,29H,7,9-13,15-17H2,1-6H3 612.0;448.0;448.0;1044.0;448.0;796.0;696.0;1044.0;348.0 2 43.0542:[C]([C])[C];57.0696:C([C])([C])=[C];71.085:[C]([C])=C([C])[C];81.0693:[C]1[C][C][C]([C])[C]1;85.1011:[C]([C][C])=C([C])[C];95.0854:[C]([C][C][C][C])=[C][C];97.1:[C]([C][C][C][C])=[C][C];109.1004:[C]([C][C][C]([C])[C])=[C][C];111.1165:[C]([C][C][C][C])=C([C])[C] 398.354866092 CNP0196477 C28H46O 43.0542:[C3H6]+H+;57.0696:[C4H7+H]+H+;71.085:[C5H9+H]+H+;81.0693:[C6H9]+;85.1011:[C6H11+H]+H+;95.0854:[C7H12-H]+;97.1:[C7H12]+H+;109.1004:[C8H13]+;111.1165:[C8H15]+ UHFFFAOYSA OCLLTKLANREWLG 6.845440129206462 43.0542_5.0;57.0696_7.1;71.085_4.9;81.0693_10.3;85.1011_19.0;95.0854_22.6;97.1_7.1;109.1004_8.9;111.1165_4.9 9 23 1231 1231_CNP0196477 0.9460666675123004 0.8855574952669866 InChI=1S/C28H46O/c1-18(2)8-7-9-19(3)22-12-13-24-21-10-11-23-20(4)26(29)15-17-28(23,6)25(21)14-16-27(22,24)5/h8,10,19-20,22-26,29H,7,9,11-17H2,1-6H3 612.0;448.0;448.0;1044.0;448.0;796.0;696.0;1044.0;348.0 2 43.0542:[C]([C])[C];57.0696:C([C])([C])=[C];71.085:[C]([C])=C([C])[C];81.0693:[C]1[C][C][C]([C])[C]1;85.1011:[C]([C][C])=C([C])[C];95.0854:[C]([C][C][C][C])=[C][C];97.1:[C]([C][C][C][C])=[C][C];109.1004:[C]([C][C][C]([C])[C])=[C][C];111.1165:[C]([C][C][C][C])=C([C])[C] 398.354866092 CNP0285721 C28H46O 43.0542:[C3H6]+H+;57.0696:[C4H7+H]+H+;71.085:[C5H9+H]+H+;81.0693:[C6H9]+;85.1011:[C6H11+H]+H+;95.0854:[C7H12-H]+;97.1:[C7H12]+H+;109.1004:[C8H13]+;111.1165:[C8H15]+ UHFFFAOYSA MUPKQZRBZSOULX 6.845440129206462 43.0542_5.0;57.0696_7.1;71.085_4.9;81.0693_10.3;85.1011_19.0;95.0854_22.6;97.1_7.1;109.1004_8.9;111.1165_4.9 9 23 1231 1231_CNP0285721 0.9467261630268149 0.8855574952669866 InChI=1S/C28H46O/c1-18(2)8-7-9-19(3)22-12-13-24-21-10-11-23-20(4)26(29)15-17-28(23,6)25(21)14-16-27(22,24)5/h8,19-20,22-24,26,29H,7,9-17H2,1-6H3 612.0;448.0;448.0;1044.0;448.0;796.0;696.0;1044.0;348.0 2 43.0542:[C]([C])[C];57.0696:C([C])([C])=[C];71.085:[C]([C])=C([C])[C];81.0693:[C]1[C][C][C]([C])[C]1;85.1011:[C]([C][C])=C([C])[C];95.0854:[C]([C][C][C][C])=[C][C];97.1:[C]([C][C][C][C])=[C][C];109.1004:[C]([C][C][C]([C])[C])=[C][C];111.1165:[C]([C][C][C][C])=C([C])[C] 398.354866092 CNP0291023 C28H46O 43.0542:[C3H6]+H+;57.0696:[C4H7+H]+H+;71.085:[C5H9+H]+H+;81.0693:[C6H9]+;85.1011:[C6H11+H]+H+;95.0854:[C7H12-H]+;97.1:[C7H12]+H+;109.1004:[C8H13]+;111.1165:[C8H15]+ UHFFFAOYSA FOUJWBXBKVVHCJ 6.845440129206462 43.0542_5.0;57.0696_7.1;71.085_4.9;81.0693_10.3;85.1011_19.0;95.0854_22.6;97.1_7.1;109.1004_8.9;111.1165_4.9 9 23 1231 1231_CNP0291023 0.9472434129077368 0.8851358328748545 InChI=1S/C28H46O/c1-18(2)8-7-9-19(3)22-12-13-24-21-10-11-23-20(4)26(29)15-17-28(23,6)25(21)14-16-27(22,24)5/h7-8,18-20,22-24,26,29H,9-17H2,1-6H3 348.0;612.0;448.0;1044.0;448.0;796.0;696.0;1044.0;348.0 2 43.0542:[C]([C])[C];57.0696:[C]([C])([C])[C];71.085:[C](=[C])[C]([C])[C];81.0693:[C]=[C][C][C]([C])[C];85.1011:[C](=[C][C])[C]([C])[C];95.0854:[C](=[C][C][C][C])[C][C];97.1:[C](=[C][C][C][C])[C][C];109.1004:[C](=[C][C][C]([C])[C])[C][C];111.1165:[C](=[C][C][C][C])[C]([C])[C] 398.354866092 CNP0190066 C28H46O 43.0542:[C3H7]+;57.0696:[C4H8]+H+;71.085:[C5H9+H]+H+;81.0693:[C6H9]+;85.1011:[C6H11+H]+H+;95.0854:[C7H12-H]+;97.1:[C7H12]+H+;109.1004:[C8H13]+;111.1165:[C8H15]+ UHFFFAOYSA KPHCRDIAVLAAJD 6.842180640493979 43.0542_5.0;57.0696_7.1;71.085_4.9;81.0693_10.3;85.1011_19.0;95.0854_22.6;97.1_7.1;109.1004_8.9;111.1165_4.9 9 23 1231 1231_CNP0190066 0.9470395065860346 0.8834072234817267 InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h10,19-22,24-26,29H,1,7-9,11-17H2,2-6H3 448.0;696.0;448.0;796.0;448.0;1044.0;348.0;796.0;696.0 2 43.0542:[C](=[C])[C];57.0696:[C]([C])[C][C];71.085:C(=[C])([C])[C][C];81.0693:[C][C][C]([C])[C]=[C];85.1011:C(=[C])([C])[C]([C])[C];95.0854:[C]1[C][C]C([C])([C])[C]1;97.1:[C][C][C]([C])C(=[C])[C];109.1004:[C]([C][C]([C])[C]=[C])[C][C];111.1165:[C]([C][C]([C])[C]=[C])[C][C] 398.354866092 CNP0215364 C28H46O 43.0542:[C3H5+H]+H+;57.0696:[C4H8]+H+;71.085:[C5H9+H]+H+;81.0693:[C6H10-H]+;85.1011:[C6H11+H]+H+;95.0854:[C7H11]+;97.1:[C7H13]+;109.1004:[C8H14-H]+;111.1165:[C8H14]+H+ UHFFFAOYSA ALAYAXMTAIVXMW 6.828818332376567 43.0542_5.0;57.0696_7.1;71.085_4.9;81.0693_10.3;85.1011_19.0;95.0854_22.6;97.1_7.1;109.1004_8.9;111.1165_4.9 9 23 1231 1231_CNP0215364 0.9456863406035368 0.8804223473987002 InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h10,20-22,24-26,29H,7-9,11-17H2,1-6H3 612.0;696.0;448.0;796.0;448.0;1044.0;348.0;796.0;696.0 2 43.0542:[C]([C])[C];57.0696:[C]([C])[C][C];71.085:C([C])([C])=[C][C];81.0693:[C][C]C([C])=[C][C];85.1011:C([C])([C])=C([C])[C];95.0854:[C]1[C][C]C([C])([C])[C]1;97.1:[C][C]C([C])=C([C])[C];109.1004:[C]([C]C([C])=[C][C])[C][C];111.1165:[C]([C]C([C])=[C][C])[C][C] 398.354866092 CNP0152026 C28H46O 43.0542:[C3H6]+H+;57.0696:[C4H8]+H+;71.085:[C5H9+H]+H+;81.0693:[C6H10-H]+;85.1011:[C6H11+H]+H+;95.0854:[C7H11]+;97.1:[C7H13]+;109.1004:[C8H14-H]+;111.1165:[C8H14]+H+ UHFFFAOYSA ZAEJJMRTVZVYKA 6.8057449682769295 43.0542_5.0;57.0696_7.1;71.085_4.9;81.0693_10.3;85.1011_19.0;95.0854_22.6;97.1_7.1;109.1004_8.9;111.1165_4.9 9 23 1231 1231_CNP0152026 0.9442429225653551 0.8804223473987002 InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h20-22,24-25,29H,7-17H2,1-6H3 612.0;696.0;448.0;796.0;448.0;1044.0;348.0;796.0;696.0 2 43.0542:[C]([C])[C];57.0696:[C]([C])[C][C];71.085:C([C])([C])=[C][C];81.0693:[C][C]C([C])=[C][C];85.1011:C([C])([C])=C([C])[C];95.0854:[C]1[C][C]C([C])([C])[C]1;97.1:[C][C]C([C])=C([C])[C];109.1004:[C]([C]C([C])=[C][C])[C][C];111.1165:[C]([C]C([C])=[C][C])[C][C] 398.354866092 CNP0191663 C28H46O 43.0542:[C3H6]+H+;57.0696:[C4H8]+H+;71.085:[C5H9+H]+H+;81.0693:[C6H10-H]+;85.1011:[C6H11+H]+H+;95.0854:[C7H11]+;97.1:[C7H13]+;109.1004:[C8H14-H]+;111.1165:[C8H14]+H+ UHFFFAOYSA PFFCNGMAMOCDHQ 6.8057449682769295 43.0542_5.0;57.0696_7.1;71.085_4.9;81.0693_10.3;85.1011_19.0;95.0854_22.6;97.1_7.1;109.1004_8.9;111.1165_4.9 9 23 1231 1231_CNP0191663 0.9447601724462769 0.8798499064461016 InChI=1S/C28H46O/c1-18(2)8-7-9-19(3)22-12-13-24-21-10-11-23-20(4)26(29)15-17-28(23,6)25(21)14-16-27(22,24)5/h8,19-20,22-23,25-26,29H,7,9-17H2,1-6H3 612.0;448.0;448.0;1244.0;448.0;796.0;696.0;1044.0;348.0 2 43.0542:[C]([C])[C];57.0696:C([C])([C])=[C];71.085:[C]([C])=C([C])[C];81.0693:[C]([C])[C]([C])[C][C];85.1011:[C]([C][C])=C([C])[C];95.0854:[C]([C][C][C][C])=[C][C];97.1:[C]([C][C][C][C])=[C][C];109.1004:[C]([C][C][C]([C])[C])=[C][C];111.1165:[C]([C][C][C][C])=C([C])[C] 398.354866092 CNP0213215 C28H46O 43.0542:[C3H6]+H+;57.0696:[C4H7+H]+H+;71.085:[C5H9+H]+H+;81.0693:[C6H11-2H]+;85.1011:[C6H11+H]+H+;95.0854:[C7H12-H]+;97.1:[C7H12]+H+;109.1004:[C8H13]+;111.1165:[C8H15]+ UHFFFAOYSA VUCKOSSMMLWAEH 6.801319947553303 43.0542_5.0;57.0696_7.1;71.085_4.9;81.0693_10.3;85.1011_19.0;95.0854_22.6;97.1_7.1;109.1004_8.9;111.1165_4.9 9 23 1231 1231_CNP0213215 0.9432301192689456 0.8798499064461016 InChI=1S/C28H46O/c1-19(2)8-7-9-20(3)23-13-16-28(6)25-11-10-21-18-22(29)12-15-26(21,4)24(25)14-17-27(23,28)5/h8,20-23,29H,7,9-18H2,1-6H3 612.0;448.0;448.0;1244.0;448.0;796.0;696.0;1044.0;348.0 2 43.0542:[C]([C])[C];57.0696:C([C])([C])=[C];71.085:[C]([C])=C([C])[C];81.0693:[C]([C])[C]([C])[C][C];85.1011:[C]([C][C])=C([C])[C];95.0854:[C]([C][C][C][C])=[C][C];97.1:[C]([C][C][C][C])=[C][C];109.1004:[C]([C][C][C]([C])[C])=[C][C];111.1165:[C]([C][C][C][C])=C([C])[C] 398.354866092 CNP0331199 C28H46O 43.0542:[C3H6]+H+;57.0696:[C4H7+H]+H+;71.085:[C5H9+H]+H+;81.0693:[C6H11-2H]+;85.1011:[C6H11+H]+H+;95.0854:[C7H12-H]+;97.1:[C7H12]+H+;109.1004:[C8H13]+;111.1165:[C8H15]+ UHFFFAOYSA XYTLYKGXLMKYMV 6.801319947553303 43.0542_5.0;57.0696_7.1;71.085_4.9;81.0693_10.3;85.1011_19.0;95.0854_22.6;97.1_7.1;109.1004_8.9;111.1165_4.9 9 23 1231 1231_CNP0331199 0.9444833530494939 0.8746312499203225 InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7,18,20-22,24-25,29H,8-17H2,1-6H3 348.0;896.0;612.0;796.0;448.0;1044.0;348.0;796.0;696.0 2 43.0542:[C]([C])[C];57.0696:[C][C]=[C][C];71.085:[C]([C])([C])[C][C];81.0693:[C][C]=C([C])[C][C];85.1011:[C]([C])([C])C([C])=[C];95.0854:[C]([C]=[C][C])[C]([C])[C];97.1:[C][C]=C([C])[C]([C])[C];109.1004:[C]([C]=C([C])[C][C])[C][C];111.1165:[C]([C]=C([C])[C][C])[C][C] 398.354866092 CNP0144398 C28H46O 43.0542:[C3H7]+;57.0696:[C4H6+2H]+H+;71.085:[C5H10]+H+;81.0693:[C6H10-H]+;85.1011:[C6H11+H]+H+;95.0854:[C7H11]+;97.1:[C7H13]+;109.1004:[C8H14-H]+;111.1165:[C8H14]+H+ UHFFFAOYSA FYOCNAYQEWRJCR 6.760979257092156 43.0542_5.0;57.0696_7.1;71.085_4.9;81.0693_10.3;85.1011_19.0;95.0854_22.6;97.1_7.1;109.1004_8.9;111.1165_4.9 9 23 1231 1231_CNP0144398 0.9419597297047192 0.8746312499203225 InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7,10,18,20-22,24-26,29H,8-9,11-17H2,1-6H3 348.0;896.0;612.0;796.0;448.0;1044.0;348.0;796.0;696.0 2 43.0542:[C]([C])[C];57.0696:[C][C]=[C][C];71.085:[C]([C])([C])[C][C];81.0693:[C][C]=C([C])[C][C];85.1011:[C]([C])([C])C([C])=[C];95.0854:[C]([C]=[C][C])[C]([C])[C];97.1:[C][C]=C([C])[C]([C])[C];109.1004:[C]([C]=C([C])[C][C])[C][C];111.1165:[C]([C]=C([C])[C][C])[C][C] 398.354866092 CNP0153371 C28H46O 43.0542:[C3H7]+;57.0696:[C4H6+2H]+H+;71.085:[C5H10]+H+;81.0693:[C6H10-H]+;85.1011:[C6H11+H]+H+;95.0854:[C7H11]+;97.1:[C7H13]+;109.1004:[C8H14-H]+;111.1165:[C8H14]+H+ UHFFFAOYSA KAQGTARNAVQLMK 6.760979257092156 43.0542_5.0;57.0696_7.1;71.085_4.9;81.0693_10.3;85.1011_19.0;95.0854_22.6;97.1_7.1;109.1004_8.9;111.1165_4.9 9 23 1231 1231_CNP0153371 0.9414424798237974 0.8700378156575925 InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)23-11-12-25-22-9-10-24-21(17-29)13-15-28(24,6)26(22)14-16-27(23,25)5/h7-9,18-21,23-26,29H,10-17H2,1-6H3 348.0;696.0;348.0;796.0;612.0;1044.0;348.0;796.0;696.0 2 43.0542:[C]([C])[C];57.0696:[C]([C])[C][C];71.085:[C]([C])([C])[C][C];81.0693:[C]=[C][C]([C])[C][C];85.1011:[C]([C])([C])[C]([C])[C];95.0854:[C](=[C])[C]([C])[C][C][C];97.1:[C]=[C][C]([C])[C]([C])[C];109.1004:[C](=[C][C]([C])[C][C])[C][C];111.1165:[C](=[C][C]([C])[C][C])[C][C] 398.354866092 CNP0018595 C28H46O 43.0542:[C3H7]+;57.0696:[C4H8]+H+;71.085:[C5H11]+;81.0693:[C6H10-H]+;85.1011:[C6H12]+H+;95.0854:[C7H11]+;97.1:[C7H13]+;109.1004:[C8H14-H]+;111.1165:[C8H14]+H+ UHFFFAOYSA QTAHQDPEQZUDIA 6.725471591693781 43.0542_5.0;57.0696_7.1;71.085_4.9;81.0693_10.3;85.1011_19.0;95.0854_22.6;97.1_7.1;109.1004_8.9;111.1165_4.9 9 23 1231 1231_CNP0018595 0.9388003248410964 0.8700378156575925 InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-8,18-21,23-26H,9-17H2,1-6H3 348.0;696.0;348.0;796.0;612.0;1044.0;348.0;796.0;696.0 2 43.0542:[C]([C])[C];57.0696:[C]([C])[C][C];71.085:[C]([C])([C])[C][C];81.0693:[C]=[C][C]([C])[C][C];85.1011:[C]([C])([C])[C]([C])[C];95.0854:[C](=[C])[C]([C])[C][C][C];97.1:[C]=[C][C]([C])[C]([C])[C];109.1004:[C](=[C][C]([C])[C][C])[C][C];111.1165:[C](=[C][C]([C])[C][C])[C][C] 398.354866092 CNP0104138 C28H46O 43.0542:[C3H7]+;57.0696:[C4H8]+H+;71.085:[C5H11]+;81.0693:[C6H10-H]+;85.1011:[C6H12]+H+;95.0854:[C7H11]+;97.1:[C7H13]+;109.1004:[C8H14-H]+;111.1165:[C8H14]+H+ UHFFFAOYSA NFXOUCCTSGUSAN 6.725471591693781 43.0542_5.0;57.0696_7.1;71.085_4.9;81.0693_10.3;85.1011_19.0;95.0854_22.6;97.1_7.1;109.1004_8.9;111.1165_4.9 9 23 1231 1231_CNP0104138 0.9273603920400997 0.8700378156575925 InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-8,18-22,24-25,29H,9-17H2,1-6H3 348.0;696.0;348.0;796.0;612.0;1044.0;348.0;796.0;696.0 2 43.0542:[C]([C])[C];57.0696:[C]([C])[C][C];71.085:[C]([C])([C])[C][C];81.0693:[C]=[C][C]([C])[C][C];85.1011:[C]([C])([C])[C]([C])[C];95.0854:[C](=[C])[C]([C])[C][C][C];97.1:[C]=[C][C]([C])[C]([C])[C];109.1004:[C](=[C][C]([C])[C][C])[C][C];111.1165:[C](=[C][C]([C])[C][C])[C][C] 398.354866092 CNP0124109 C28H46O 43.0542:[C3H7]+;57.0696:[C4H8]+H+;71.085:[C5H11]+;81.0693:[C6H10-H]+;85.1011:[C6H12]+H+;95.0854:[C7H11]+;97.1:[C7H13]+;109.1004:[C8H14-H]+;111.1165:[C8H14]+H+ UHFFFAOYSA NBGSQCOKVDHDGJ 6.725471591693781 43.0542_5.0;57.0696_7.1;71.085_4.9;81.0693_10.3;85.1011_19.0;95.0854_22.6;97.1_7.1;109.1004_8.9;111.1165_4.9 9 23 1231 1231_CNP0124109 0.939221199714472 0.8700378156575925 InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,18-26,29H,11-17H2,1-6H3 348.0;696.0;348.0;796.0;612.0;1044.0;348.0;796.0;696.0 2 43.0542:[C]([C])[C];57.0696:[C]([C])[C][C];71.085:[C]([C])([C])[C][C];81.0693:[C]=[C][C]([C])[C][C];85.1011:[C]([C])([C])[C]([C])[C];95.0854:[C](=[C])[C]([C])[C][C][C];97.1:[C]=[C][C]([C])[C]([C])[C];109.1004:[C](=[C][C]([C])[C][C])[C][C];111.1165:[C](=[C][C]([C])[C][C])[C][C] 398.354866092 CNP0155303 C28H46O 43.0542:[C3H7]+;57.0696:[C4H8]+H+;71.085:[C5H11]+;81.0693:[C6H10-H]+;85.1011:[C6H12]+H+;95.0854:[C7H11]+;97.1:[C7H13]+;109.1004:[C8H14-H]+;111.1165:[C8H14]+H+ UHFFFAOYSA IPIXCZHMKYKJNA 6.725471591693781 43.0542_5.0;57.0696_7.1;71.085_4.9;81.0693_10.3;85.1011_19.0;95.0854_22.6;97.1_7.1;109.1004_8.9;111.1165_4.9 9 23 1231 1231_CNP0155303 0.9384852158148456 0.8700378156575925 InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-8,18-22,24,26,29H,9-17H2,1-6H3 348.0;696.0;348.0;796.0;612.0;1044.0;348.0;796.0;696.0 2 43.0542:[C]([C])[C];57.0696:[C]([C])[C][C];71.085:[C]([C])([C])[C][C];81.0693:[C]=[C][C]([C])[C][C];85.1011:[C]([C])([C])[C]([C])[C];95.0854:[C](=[C])[C]([C])[C][C][C];97.1:[C]=[C][C]([C])[C]([C])[C];109.1004:[C](=[C][C]([C])[C][C])[C][C];111.1165:[C](=[C][C]([C])[C][C])[C][C] 398.354866092 CNP0224185 C28H46O 43.0542:[C3H7]+;57.0696:[C4H8]+H+;71.085:[C5H11]+;81.0693:[C6H10-H]+;85.1011:[C6H12]+H+;95.0854:[C7H11]+;97.1:[C7H13]+;109.1004:[C8H14-H]+;111.1165:[C8H14]+H+ UHFFFAOYSA ODJPLGNAFXMITB 6.725471591693781 43.0542_5.0;57.0696_7.1;71.085_4.9;81.0693_10.3;85.1011_19.0;95.0854_22.6;97.1_7.1;109.1004_8.9;111.1165_4.9 9 23 1231 1231_CNP0224185 0.9372299913358393 0.8700378156575925 InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-8,10,18-22,24-26,29H,9,11-17H2,1-6H3 348.0;696.0;348.0;796.0;612.0;1044.0;348.0;796.0;696.0 2 43.0542:[C]([C])[C];57.0696:[C]([C])[C][C];71.085:[C]([C])([C])[C][C];81.0693:[C]=[C][C]([C])[C][C];85.1011:[C]([C])([C])[C]([C])[C];95.0854:[C](=[C])[C]([C])[C][C][C];97.1:[C]=[C][C]([C])[C]([C])[C];109.1004:[C](=[C][C]([C])[C][C])[C][C];111.1165:[C](=[C][C]([C])[C][C])[C][C] 398.354866092 CNP0230123 C28H46O 43.0542:[C3H7]+;57.0696:[C4H8]+H+;71.085:[C5H11]+;81.0693:[C6H10-H]+;85.1011:[C6H12]+H+;95.0854:[C7H11]+;97.1:[C7H13]+;109.1004:[C8H14-H]+;111.1165:[C8H14]+H+ UHFFFAOYSA QOXPZVASXWSKKU 6.725471591693781 43.0542_5.0;57.0696_7.1;71.085_4.9;81.0693_10.3;85.1011_19.0;95.0854_22.6;97.1_7.1;109.1004_8.9;111.1165_4.9 9 23 1231 1231_CNP0230123 0.9387235834414654 0.8648559323518591 InChI=1S/C28H46O/c1-7-20(18(2)3)16-19(4)24-10-11-25-23-9-8-21-17-22(29)12-14-27(21,5)26(23)13-15-28(24,25)6/h13,16,18-19,21-25,29H,7-12,14-15,17H2,1-6H3 348.0;896.0;896.0;796.0;612.0;796.0;348.0;796.0;696.0 2 43.0542:[C]([C])[C];57.0696:[C]([C])[C]=[C];71.085:[C]([C])([C])[C]=[C];81.0693:[C]([C])([C])C([C])=[C];85.1011:[C]([C])[C][C]([C])[C];95.0854:[C]([C])([C])[C]=[C][C][C];97.1:[C]([C])C(=[C])[C]([C])[C];109.1004:[C]([C])([C])C([C])=[C][C][C];111.1165:[C]([C])([C])C([C])=[C][C][C] 398.354866092 CNP0307583 C28H46O 43.0542:[C3H7]+;57.0696:[C4H6+2H]+H+;71.085:[C5H8+2H]+H+;81.0693:[C6H10-H]+;85.1011:[C6H12]+H+;95.0854:[C7H12-H]+;97.1:[C7H13]+;109.1004:[C8H14-H]+;111.1165:[C8H14]+H+ UHFFFAOYSA CJFQSLSRNMTYSK 6.685415161574314 43.0542_5.0;57.0696_7.1;71.085_4.9;81.0693_10.3;85.1011_19.0;95.0854_22.6;97.1_7.1;109.1004_8.9;111.1165_4.9 9 23 1231 1231_CNP0307583 0.9355682981107124 0.8622047591528168 InChI=1S/C28H46O/c1-18(2)15-19(3)16-20(4)24-9-10-25-23-8-7-21-17-22(29)11-13-27(21,5)26(23)12-14-28(24,25)6/h8,16,18,20-22,24-26,29H,7,9-15,17H2,1-6H3 348.0;348.0;896.0;796.0;612.0;1044.0;348.0;796.0;696.0 2 43.0542:[C]([C])[C];57.0696:[C]([C])([C])[C];71.085:[C]([C])=[C][C][C];81.0693:[C]([C])[C]C([C])=[C];85.1011:[C]([C])([C])[C][C][C];95.0854:C([C])([C])=[C][C]([C])[C];97.1:[C]([C])([C])[C]C([C])=[C];109.1004:[C]([C])[C]C([C])=[C][C][C];111.1165:[C]([C])[C]C([C])=[C][C][C] 398.354866092 CNP0431034 C28H46O 43.0542:[C3H7]+;57.0696:[C4H9]+;71.085:[C5H8+2H]+H+;81.0693:[C6H10-H]+;85.1011:[C6H12]+H+;95.0854:[C7H11]+;97.1:[C7H13]+;109.1004:[C8H14-H]+;111.1165:[C8H14]+H+ UHFFFAOYSA LEDMGUFEYDEBCW 6.664921351174426 43.0542_5.0;57.0696_7.1;71.085_4.9;81.0693_10.3;85.1011_19.0;95.0854_22.6;97.1_7.1;109.1004_8.9;111.1165_4.9 9 23 1231 1231_CNP0431034 0.9349356958579955 0.8419942955669995 InChI=1S/C28H46O/c1-18(2)8-7-9-19(3)22-12-13-24-21-10-11-23-20(4)26(29)15-17-28(23,6)25(21)14-16-27(22,24)5/h18-20,22-24H,7-17H2,1-6H3 348.0;348.0;348.0;1044.0;348.0;1044.0;796.0;1044.0;1044.0 2 43.0542:[C]([C])[C];57.0696:[C]([C])([C])[C];71.085:[C]([C])[C]([C])[C];81.0693:[C]1[C][C][C]([C])[C]1;85.1011:[C]([C][C])[C]([C])[C];95.0854:[C]1[C][C]C([C])([C])[C]1;97.1:[C]([C][C][C][C])[C][C];109.1004:[C]1[C][C]([C][C])[C]([C])[C]1;111.1165:[C]([C][C][C]([C])[C])[C][C] 398.354866092 CNP0001734 C28H46O 43.0542:[C3H7]+;57.0696:[C4H9]+;71.085:[C5H11]+;81.0693:[C6H9]+;85.1011:[C6H13]+;95.0854:[C7H11]+;97.1:[C7H14-H]+;109.1004:[C8H13]+;111.1165:[C8H15]+ UHFFFAOYSA SDZUXFFGOQZLPK 6.508692626106147 43.0542_5.0;57.0696_7.1;71.085_4.9;81.0693_10.3;85.1011_19.0;95.0854_22.6;97.1_7.1;109.1004_8.9;111.1165_4.9 9 23 1231 1231_CNP0001734 0.9156996734636258 0.8419942955669995 InChI=1S/C28H46O/c1-18(2)8-7-9-19(3)22-12-13-24-21-10-11-23-20(4)26(29)15-17-28(23,6)25(21)14-16-27(22,24)5/h11,18-19,21-22,24-26,29H,4,7-10,12-17H2,1-3,5-6H3 348.0;348.0;348.0;1044.0;348.0;1044.0;796.0;1044.0;1044.0 2 43.0542:[C]([C])[C];57.0696:[C]([C])([C])[C];71.085:[C]([C])[C]([C])[C];81.0693:[C]1[C][C][C]([C])[C]1;85.1011:[C]([C][C])[C]([C])[C];95.0854:[C]1[C][C]C([C])([C])[C]1;97.1:[C]([C][C][C][C])[C][C];109.1004:[C]1[C][C]([C][C])[C]([C])[C]1;111.1165:[C]([C][C][C]([C])[C])[C][C] 398.354866092 CNP0147369 C28H46O 43.0542:[C3H7]+;57.0696:[C4H9]+;71.085:[C5H11]+;81.0693:[C6H9]+;85.1011:[C6H13]+;95.0854:[C7H11]+;97.1:[C7H14-H]+;109.1004:[C8H13]+;111.1165:[C8H15]+ UHFFFAOYSA DQZXJJBRXCUVKA 6.508692626106147 43.0542_5.0;57.0696_7.1;71.085_4.9;81.0693_10.3;85.1011_19.0;95.0854_22.6;97.1_7.1;109.1004_8.9;111.1165_4.9 9 23 1231 1231_CNP0147369 0.9208905970144962 0.8419942955669995 InChI=1S/C28H46O/c1-18(2)8-7-9-19(3)22-12-13-24-21-10-11-23-20(4)26(29)15-17-28(23,6)25(21)14-16-27(22,24)5/h10,18-20,22-25H,7-9,11-17H2,1-6H3 348.0;348.0;348.0;1044.0;348.0;1044.0;796.0;1044.0;1044.0 2 43.0542:[C]([C])[C];57.0696:[C]([C])([C])[C];71.085:[C]([C])[C]([C])[C];81.0693:[C]1[C][C][C]([C])[C]1;85.1011:[C]([C][C])[C]([C])[C];95.0854:[C]1[C][C]C([C])([C])[C]1;97.1:[C]([C][C][C][C])[C][C];109.1004:[C]1[C][C]([C][C])[C]([C])[C]1;111.1165:[C]([C][C][C]([C])[C])[C][C] 398.354866092 CNP0297172 C28H46O 43.0542:[C3H7]+;57.0696:[C4H9]+;71.085:[C5H11]+;81.0693:[C6H9]+;85.1011:[C6H13]+;95.0854:[C7H11]+;97.1:[C7H14-H]+;109.1004:[C8H13]+;111.1165:[C8H15]+ UHFFFAOYSA OWKGVPXWOHLTSL 6.508692626106147 43.0542_5.0;57.0696_7.1;71.085_4.9;81.0693_10.3;85.1011_19.0;95.0854_22.6;97.1_7.1;109.1004_8.9;111.1165_4.9 9 23 1231 1231_CNP0297172 0.9154649617920902 0.8415893025797262 InChI=1S/C28H46O/c1-18(2)7-8-19(3)20-9-10-21-22-11-12-23-25(4,5)24(29)13-14-28(23)17-27(22,28)16-15-26(20,21)6/h7-8,18-24,29H,9-17H2,1-6H3 348.0;612.0;448.0;796.0;896.0;1044.0;348.0;796.0;696.0 2 43.0542:[C]([C])[C];57.0696:[C]([C])([C])[C];71.085:[C]=[C][C]([C])[C];81.0693:[C](=[C][C][C])[C][C];85.1011:[C](=[C][C][C])[C][C];95.0854:[C](=[C][C][C])[C]([C])[C];97.1:[C](=[C][C]([C])[C])[C][C];109.1004:[C](=[C][C]([C])[C])[C]([C])[C];111.1165:[C](=[C][C]([C])[C])[C]([C])[C] 398.354866092 CNP0278457 C28H46O 43.0542:[C3H7]+;57.0696:[C4H8]+H+;71.085:[C5H9+H]+H+;81.0693:[C6H10-H]+;85.1011:[C6H10+2H]+H+;95.0854:[C7H11]+;97.1:[C7H13]+;109.1004:[C8H14-H]+;111.1165:[C8H14]+H+ UHFFFAOYSA ZOCLWXBYNBXQGG 6.505561993412115 43.0542_5.0;57.0696_7.1;71.085_4.9;81.0693_10.3;85.1011_19.0;95.0854_22.6;97.1_7.1;109.1004_8.9;111.1165_4.9 9 23 1231 1231_CNP0278457 0.9266718253494439 0.8281657038080219 InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h10,18-21,24-26H,7-9,11-17H2,1-6H3 348.0;696.0;348.0;1044.0;348.0;1044.0;1044.0;1044.0;796.0 2 43.0542:[C]([C])[C];57.0696:[C]([C])[C][C];71.085:[C]([C])([C])[C][C];81.0693:[C]1[C][C][C]([C])[C]1;85.1011:[C]([C])([C])[C]([C])[C];95.0854:[C]1[C][C]C([C])([C])[C]1;97.1:[C]([C])[C]([C])[C][C][C];109.1004:[C]1[C][C]([C][C])[C]([C])[C]1;111.1165:[C]([C][C]([C])[C][C])[C][C] 398.354866092 CNP0142544 C28H46O 43.0542:[C3H7]+;57.0696:[C4H8]+H+;71.085:[C5H11]+;81.0693:[C6H9]+;85.1011:[C6H13]+;95.0854:[C7H11]+;97.1:[C7H13]+;109.1004:[C8H13]+;111.1165:[C8H16-H]+ UHFFFAOYSA FFLCKIGPXUHXHP 6.401796351766807 43.0542_5.0;57.0696_7.1;71.085_4.9;81.0693_10.3;85.1011_19.0;95.0854_22.6;97.1_7.1;109.1004_8.9;111.1165_4.9 9 23 1231 1231_CNP0142544 0.908777770018513 0.7688672280953219 InChI=1S/C28H46O/c1-24(2)13-14-25(3)15-16-27(5)21(22(25)18-24)7-8-23-26(4)11-10-20(29)17-19(26)9-12-28(23,27)6/h9,20-23,29H,7-8,10-18H2,1-6H3 696.0;696.0;696.0;1392.0;696.0;1520.0;1392.0;1392.0;1044.0;1144.0 2 43.0542:[C]([C])[C];57.0696:[C]([C])([C])[C];71.085:C([C])([C])([C])[C];81.0693:[C][C]=[C][C]([C])[C];85.1011:[C][C]C([C])([C])[C];91.0548:[C]1[C][C][C][C][C]1[C];95.0854:[C][C]=C([C])[C]([C])[C];97.1:[C][C]C([C])([C])[C][C];109.1004:[C]1[C][C]([C])[C][C][C]1[C];111.1165:[C]1[C][C]([C])[C][C][C]1[C] 398.354866092 CNP0222208 C28H46O 43.0542:[C3H6]+H+;57.0696:[C4H8]+H+;71.085:[C5H10]+H+;81.0693:[C6H8]+H+;85.1011:[C6H12]+H+;91.0548:[C7H9-2H]+;95.0854:[C7H10]+H+;97.1:[C7H13]+;109.1004:[C8H13]+;111.1165:[C8H13+H]+H+ UHFFFAOYSA GCXCWZBNBFJFGR 5.943413731311306 43.0542_5.0;57.0696_7.1;71.085_4.9;81.0693_10.3;85.1011_19.0;91.0548_9.4;95.0854_22.6;97.1_7.1;109.1004_8.9;111.1165_4.9 10 23 1231 1231_CNP0222208 0.8886054798717024 0.7401479289708125 InChI=1S/C28H46O/c1-19(2)21-11-13-24-25(21,4)14-16-27(6)23-12-10-20(3)22(9-8-18-29)26(23,5)15-17-28(24,27)7/h18-19,21-24H,3,8-17H2,1-2,4-7H3 348.0;696.0;696.0;1044.0;696.0;1044.0;1144.0;1044.0;1144.0 2 43.0542:[C]([C])[C];57.0696:[C]([C])([C])[C];71.085:[C]([C])([C])[C][C];81.0693:[C][C]C(=[C])[C][C];85.1011:[C][C][C][C]([C])[C];95.0854:[C]([C])[C]C(=[C])[C][C];97.1:[C]([C])[C]C(=[C])[C][C];109.1004:[C]1[C][C]([C][C])[C]([C])[C]1;111.1165:[C]1[C][C]([C][C])[C]([C])[C]1 398.354866092 CNP0244203 C28H46O 43.0542:[C3H7]+;57.0696:[C4H8]+H+;71.085:[C5H10]+H+;81.0693:[C6H9]+;85.1011:[C6H12]+H+;95.0854:[C7H11]+;97.1:[C7H11+H]+H+;109.1004:[C8H13]+;111.1165:[C8H13+H]+H+ UHFFFAOYSA BYHNDWHKOIUCBE 5.721410932215433 43.0542_5.0;57.0696_7.1;71.085_4.9;81.0693_10.3;85.1011_19.0;95.0854_22.6;97.1_7.1;109.1004_8.9;111.1165_4.9 9 23 1231 1231_CNP0244203 0.8651370830304353 0.7332951838275203 InChI=1S/C28H46O/c1-18(29)19-11-15-25(4)17-28(7)20(23(19)25)9-10-22-26(5)14-8-13-24(2,3)21(26)12-16-27(22,28)6/h19-23H,8-17H2,1-7H3 696.0;696.0;696.0;1044.0;696.0;1044.0;1144.0;1044.0;1144.0 2 43.0542:[C]([C])[C];57.0696:[C]([C])([C])[C];71.085:[C]([C])[C]([C])[C];81.0693:[C]1[C][C][C][C]1[C];85.1011:[C]([C][C])[C]([C])[C];95.0854:[C]1[C][C][C]C1([C])[C];97.1:[C]1[C][C][C]C1([C])[C];109.1004:[C]1[C][C][C]([C])[C][C]1[C];111.1165:[C]1[C][C][C]([C])[C][C]1[C] 398.354866092 CNP0096180 C28H46O 43.0542:[C3H6]+H+;57.0696:[C4H8]+H+;71.085:[C5H10]+H+;81.0693:[C6H9]+;85.1011:[C6H12]+H+;95.0854:[C7H11]+;97.1:[C7H11+H]+H+;109.1004:[C8H13]+;111.1165:[C8H13+H]+H+ UHFFFAOYSA RJUGDIOOWAFMDB 5.668438587844983 43.0542_5.0;57.0696_7.1;71.085_4.9;81.0693_10.3;85.1011_19.0;95.0854_22.6;97.1_7.1;109.1004_8.9;111.1165_4.9 9 23 1231 1231_CNP0096180 0.8611157638738797 0.7200194716167095 InChI=1S/C28H46O/c1-24(2)13-14-25(3)15-16-27(5)21(22(25)18-24)7-8-23-26(4)11-10-20(29)17-19(26)9-12-28(23,27)6/h7,19-20,22-23,29H,8-18H2,1-6H3 696.0;696.0;696.0;1392.0;696.0;1056.0;1256.0;1044.0;1144.0 2 43.0542:[C]([C])[C];57.0696:[C]([C])([C])[C];71.085:C([C])([C])([C])[C];81.0693:[C][C]=[C][C]([C])[C];85.1011:[C][C]C([C])([C])[C];95.0854:[C]1[C][C][C][C][C]1[C];97.1:[C]1[C][C][C][C][C]1[C];109.1004:[C]1[C][C]([C])[C][C][C]1[C];111.1165:[C]1[C][C]([C])[C][C][C]1[C] 398.354866092 CNP0234257 C28H46O 43.0542:[C3H6]+H+;57.0696:[C4H8]+H+;71.085:[C5H10]+H+;81.0693:[C6H8]+H+;85.1011:[C6H12]+H+;95.0854:[C7H10]+H+;97.1:[C7H10+2H]+H+;109.1004:[C8H13]+;111.1165:[C8H13+H]+H+ UHFFFAOYSA HQKWMSDJSATXNZ 5.565816122790602 43.0542_5.0;57.0696_7.1;71.085_4.9;81.0693_10.3;85.1011_19.0;95.0854_22.6;97.1_7.1;109.1004_8.9;111.1165_4.9 9 23 1231 1231_CNP0234257 0.8674462764825602 0.7200194716167095 InChI=1S/C28H46O/c1-18-9-12-25(3)15-16-27(5)22(24(25)19(18)2)7-8-23-26(4)13-11-21(29)17-20(26)10-14-28(23,27)6/h7,18-21,23-24,29H,8-17H2,1-6H3 696.0;696.0;696.0;1392.0;696.0;1056.0;1256.0;1044.0;1144.0 2 43.0542:[C]([C])[C];57.0696:[C]([C])[C][C];71.085:[C]([C])([C])[C][C];81.0693:[C][C]=[C][C][C][C];85.1011:[C][C][C]([C])[C][C];95.0854:[C]1[C][C][C][C][C]1[C];97.1:[C]1[C][C][C][C][C]1[C];109.1004:[C]1[C][C][C]([C])[C][C]1[C];111.1165:[C]1[C][C][C]([C])[C][C]1[C] 398.354866092 CNP0402242 C28H46O 43.0542:[C3H6]+H+;57.0696:[C4H8]+H+;71.085:[C5H10]+H+;81.0693:[C6H8]+H+;85.1011:[C6H12]+H+;95.0854:[C7H10]+H+;97.1:[C7H10+2H]+H+;109.1004:[C8H13]+;111.1165:[C8H13+H]+H+ UHFFFAOYSA SJMCNAVDHDBMLL 5.565816122790602 43.0542_5.0;57.0696_7.1;71.085_4.9;81.0693_10.3;85.1011_19.0;95.0854_22.6;97.1_7.1;109.1004_8.9;111.1165_4.9 9 23 1231 1231_CNP0402242 0.8674462764825602 0.7025153033495549 InChI=1S/C28H46O/c1-24(2)21-12-16-28(6)22(26(21,4)15-13-23(24)29)11-10-20-19-9-7-8-14-25(19,3)17-18-27(20,28)5/h21-23,29H,7-18H2,1-6H3 696.0;696.0;1256.0;1156.0;1256.0;960.0;1060.0;960.0;1060.0 2 43.0542:[C]([C])[C];57.0696:[C]([C][C])[C];71.085:[C]([C])[C]([C])[C];81.0693:[C][C][C][C]([C])[C];85.1011:[C][C][C][C]([C])[C];95.0854:[C]1[C][C][C][C]([C])[C]1;97.1:[C]1[C][C][C][C]([C])[C]1;109.1004:[C]1[C][C][C]C([C])([C]1)[C];111.1165:[C]1[C][C][C]C([C])([C]1)[C] 398.354866092 CNP0080728 C28H46O 43.0542:[C3H6]+H+;57.0696:[C4H8]+H+;71.085:[C5H8+2H]+H+;81.0693:[C6H10-H]+;85.1011:[C6H10+2H]+H+;95.0854:[C7H11]+;97.1:[C7H11+H]+H+;109.1004:[C8H13]+;111.1165:[C8H13+H]+H+ UHFFFAOYSA YLFPQTLTGKZLQX 5.430507307129529 43.0542_5.0;57.0696_7.1;71.085_4.9;81.0693_10.3;85.1011_19.0;95.0854_22.6;97.1_7.1;109.1004_8.9;111.1165_4.9 9 23 1231 1231_CNP0080728 0.8589816596886312 0.6958668119709707 InChI=1S/C28H46O/c1-18-24(29)10-9-20-19-7-8-22-23-17-25(2,3)13-14-26(23,4)15-16-28(22,6)21(19)11-12-27(18,20)5/h18-23H,7-17H2,1-6H3 696.0;696.0;696.0;1492.0;696.0;1392.0;1392.0;1044.0;1144.0 2 43.0542:[C]([C])[C];57.0696:[C]([C])([C])[C];71.085:C([C])([C])([C])[C];81.0693:[C][C][C][C]([C])[C];85.1011:[C][C]C([C])([C])[C];95.0854:[C]1[C][C][C][C]([C])[C]1;97.1:[C][C]C([C])([C])[C][C];109.1004:[C]1[C][C]([C])[C][C][C]1[C];111.1165:[C]1[C][C]([C])[C][C][C]1[C] 398.354866092 CNP0129575 C28H46O 43.0542:[C3H6]+H+;57.0696:[C4H8]+H+;71.085:[C5H10]+H+;81.0693:[C6H10-H]+;85.1011:[C6H12]+H+;95.0854:[C7H10]+H+;97.1:[C7H13]+;109.1004:[C8H13]+;111.1165:[C8H13+H]+H+ UHFFFAOYSA LFNIRNRKMDEKKF 5.379113862971595 43.0542_5.0;57.0696_7.1;71.085_4.9;81.0693_10.3;85.1011_19.0;95.0854_22.6;97.1_7.1;109.1004_8.9;111.1165_4.9 9 23 1231 1231_CNP0129575 0.8432030436521034 0.6836961919067442 InChI=1S/C28H46O/c1-18(2)21-11-12-25(3)15-16-27(5)22(24(21)25)7-8-23-26(4)13-10-20(29)17-19(26)9-14-28(23,27)6/h19-24,29H,1,7-17H2,2-6H3 448.0;1256.0;1492.0;796.0;1492.0;1044.0;1144.0;1044.0;1144.0 2 43.0542:[C](=[C])[C];57.0696:[C][C][C][C];71.085:[C][C][C]([C])[C];81.0693:[C][C][C]C(=[C])[C];85.1011:[C]([C])[C]([C])[C][C];95.0854:[C]1[C][C][C]C1([C])[C];97.1:[C]1[C][C][C]C1([C])[C];109.1004:[C]1[C][C][C]C1([C])[C][C];111.1165:[C]1[C][C][C]C1([C])[C][C] 398.354866092 CNP0137679 C28H46O 43.0542:[C3H5+H]+H+;57.0696:[C4H6+2H]+H+;71.085:[C5H9+H]+H+;81.0693:[C6H10-H]+;85.1011:[C6H11+H]+H+;95.0854:[C7H11]+;97.1:[C7H11+H]+H+;109.1004:[C8H13]+;111.1165:[C8H13+H]+H+ UHFFFAOYSA BTRKZQSISNXUHC 5.285033860904804 43.0542_5.0;57.0696_7.1;71.085_4.9;81.0693_10.3;85.1011_19.0;95.0854_22.6;97.1_7.1;109.1004_8.9;111.1165_4.9 9 23 1231 1231_CNP0137679 0.8534823061651962 0.6610773754836636 InChI=1S/C28H46O/c1-17-11-14-27(5)15-12-19-20-8-10-23-26(3,4)24(29)13-16-28(23,6)22(20)9-7-21(19)25(27)18(17)2/h17,19-25,29H,2,7-16H2,1,3-6H3 696.0;696.0;1256.0;796.0;1256.0;1392.0;1392.0;1144.0;1392.0 2 43.0542:[C]([C])[C];57.0696:[C][C][C][C];71.085:[C]([C])[C]([C])[C];81.0693:[C][C][C]([C])[C]=[C];85.1011:[C][C][C][C]([C])[C];95.0854:[C]([C])C(=[C])[C][C][C];97.1:[C]([C][C][C])[C]([C])[C];109.1004:[C]1[C][C]C(=[C])[C][C]1[C];111.1165:[C]([C][C][C])[C]([C])[C][C] 398.354866092 CNP0324719 C28H46O 43.0542:[C3H6]+H+;57.0696:[C4H8]+H+;71.085:[C5H8+2H]+H+;81.0693:[C6H10-H]+;85.1011:[C6H10+2H]+H+;95.0854:[C7H10]+H+;97.1:[C7H13]+;109.1004:[C8H11+H]+H+;111.1165:[C8H15]+ UHFFFAOYSA QMCCQMFQNJDAHG 5.1101883489586495 43.0542_5.0;57.0696_7.1;71.085_4.9;81.0693_10.3;85.1011_19.0;95.0854_22.6;97.1_7.1;109.1004_8.9;111.1165_4.9 9 23 1231 1231_CNP0324719 0.8410000539170216 1.0 InChI=1S/C13H20O2/c1-4-6-7-8-9-10-11-13(5-2)15-12(3)14/h5-7,9-10,13H,2,4,8,11H2,1,3H3 796.0;348.0;972.0;808.0;348.0;348.0;348.0;1172.0;448.0;972.0;348.0;348.0;972.0;612.0;808.0;808.0;448.0 2 83.0485:[C](=[C])[C]([C][C])[O];95.0496:[C](=[C])[C]([C][C]=[C])[O];95.0864:[C]([C])[C]=[C][C][C]=[C];99.0418:[C](=[C])[C]OC([C])=O;105.0706:[C](=[C])[C][C][C]=[C][C][C];107.085:[C](=[C])[C][C][C]=[C][C][C];123.0805:[C](=[C])[C]([C][C]=[C][C][C])[O];127.0772:[C](=[C])[C]([C][C])OC([C])=O;133.101:[C](=[C])[C][C][C]=[C][C][C]=[C][C];135.08:[C](=[C])[C]([C][C]=[C][C][C]=[C])[O];138.0671:[C](=[C])[C]([C][C]=[C])OC([C])=O;151.0744:[C](=[C])[C][C]=[C][C][C]OC([C])=O;153.089:[C](=[C])[C]([C][C]=[C][C])OC([C])=O;179.1072:[C](=[C])[C]([C][C]=[C][C][C]=[C])OC([C])=O;183.1495:[C]([C])[C]=[C][C][C]=[C][C][C]OC([C])=O;193.123:[C](=[C])[C]([C][C]=[C][C][C]=[C][C])OC([C])=O;194.127:[C](=[C])[C]([C][C]=[C][C][C]=[C][C])OC([C])=O 208.14632988 CNP0306646 C13H20O2 83.0485:[C5H7O]+;95.0496:[C6H8O-H]+;95.0864:[C7H11]+;99.0418:[C5H7O2]+;105.0706:[C8H11-2H]+;107.085:[C8H11]+;123.0805:[C8H11O]+;127.0772:[C7H10O2]+H+;133.101:[C10H14-H]+;135.08:[C9H12O-H]+;138.0671:[C8H11O2-H]+;151.0744:[C9H12O2-H]+;153.089:[C9H13O2]+;179.1072:[C11H15O2]+;183.1495:[C11H17O2+H]+H+;193.123:[C12H17O2]+;194.127:[C12H17O2]+H+ UHFFFAOYSA GIYINLRNLNHSBA 907.3825114846522 83.0485_327.3;95.0496_344.5;95.0864_144.7;99.0418_137.8;105.0706_158.5;107.085_213.6;123.0805_161.9;127.0772_210.1;133.101_137.8;135.08_206.7;138.0671_217.0;151.0744_265.3;153.089_285.9;179.1072_244.6;183.1495_285.9;193.123_999.0;194.127_378.9 17 49 723 723_CNP0306646 0.902430811988953 0.9715078106159222 InChI=1S/C13H20O2/c1-4-9(2)11-5-7-12(8-6-11)13(15)10(3)14/h5-10,13-15H,4H2,1-3H3 348.0;696.0;448.0;1584.0;1572.0;1224.0;1324.0;348.0;796.0;696.0;896.0;1224.0;348.0;348.0;1684.0;1224.0;348.0;696.0;796.0 2 77.0389:[c]1[c][c][c][c][c]1;83.0485:[C]([C])[C]([c][c])[O];95.0496:[c]([c])c([c][c])[C][O];95.0864:[C]([C])[C]([C])c([c])[c];99.0418:[C]([C])([C]([c][c])[O])[O];103.0533:[c]1[c]c([c][c][c]1)[C][C];105.0706:[c]1[c]c([c][c][c]1)[C][C];107.085:[c]1[c]c([c][c][c]1)[C][C];123.0805:[c]([c])c([c][c])[C]([C][C])[O];127.0772:[c]([c])c([c])[C]([C]([C])[O])[O];133.101:[C]([C])[C]([C])c1[c][c][c][c][c]1;135.08:[c]1[c]c([c][c]c1[C][O])[C][C];138.0671:[c]1[c][c][c][c]c1[C]([C][O])[O];151.0744:[c]1[c][c][c][c]c1[C]([C]([C])[O])[O];153.089:[c]1[c][c][c][c]c1[C]([C]([C])[O])[O];179.1072:[c]1[c]c([c][c]c1[C]([C]([C])[O])[O])[C][C];183.1495:[C]([C])[C]([C])[c][c][c][c][C]([C]([C])[O])[O];193.123:[c]1[c]c([c][c]c1[C]([C]([C])[O])[O])[C]([C])[C];194.127:[c]1[c]c([c][c]c1[C]([C]([C])[O])[O])[C]([C])[C] 208.14632988 CNP0407109 C13H20O2 77.0389:[C6H4]+H+;83.0485:[C5H6O]+H+;95.0496:[C6H6O]+H+;95.0864:[C7H11]+;99.0418:[C5H8O2-H]+;103.0533:[C8H8-H]+;105.0706:[C8H8]+H+;107.085:[C8H8+2H]+H+;123.0805:[C8H9O+H]+H+;127.0772:[C7H10O2]+H+;133.101:[C10H13]+;135.08:[C9H10O]+H+;138.0671:[C8H8O2+H]+H+;151.0744:[C9H11O2]+;153.089:[C9H11O2+H]+H+;179.1072:[C11H15O2]+;183.1495:[C11H18O2]+H+;193.123:[C12H17O2]+;194.127:[C12H17O2]+H+ UHFFFAOYSA KYAXSLCXEJFPBA 881.5291971236313 77.0389_199.8;83.0485_327.3;95.0496_344.5;95.0864_144.7;99.0418_137.8;103.0533_137.8;105.0706_158.5;107.085_213.6;123.0805_161.9;127.0772_210.1;133.101_137.8;135.08_206.7;138.0671_217.0;151.0744_265.3;153.089_285.9;179.1072_244.6;183.1495_285.9;193.123_999.0;194.127_378.9 19 49 723 723_CNP0407109 0.8440379997122879 0.9473815610375796 InChI=1S/C13H20O2/c1-5-6-7-8-13(15)10(3)9(2)12(14)11(13)4/h15H,4-8H2,1-3H3 348.0;448.0;696.0;1144.0;1639.0;1144.0;348.0;696.0;1156.0;348.0;348.0;1044.0;1144.0;1520.0;808.0;348.0 2 83.0485:C([C])(=[C][C])[C]=O;95.0496:[C]([C])=[C]C([C]=[C])=O;95.0864:C([C])(=[C][C])[C][C]=[C];99.0418:C(=[C])([C]=O)[C]([C])[O];107.085:[C]([C])[C][C][C][C][C]=[C];123.0805:[C]([C])=C([C])C([C])([C]=[C])[O];127.0772:[C]([C])[C][C](C(=[C])[C]=O)[O];133.101:[C]([C])[C][C][C][C]([C][C])[C]=[C];135.08:C1([C])=C([C])[C]([C])C(=[C])C1=O;138.0671:C1([C])=C([C])[C](C(=[C])C1=O)[O];151.0744:C1([C])=C([C])C([C])(C(=[C])C1=O)[O];153.089:C1([C])=C([C])C([C])(C(=[C])C1=O)[O];179.1072:[C]([C])[C]C1(C([C])=C([C])C(C1=[C])=O)[O];183.1495:[C]([C])[C][C][C][C](C([C])=C([C])[C]=O)[O];193.123:[C]([C])[C][C]C1(C([C])=C([C])C(C1=[C])=O)[O];194.127:[C]([C])[C][C]C1(C([C])=C([C])C(C1=[C])=O)[O] 208.14632988 CNP0428810 C13H20O2 83.0485:[C5H6O]+H+;95.0496:[C6H5O+H]+H+;95.0864:[C7H8+2H]+H+;99.0418:[C5H5O2+H]+H+;107.085:[C8H12-H]+;123.0805:[C8H11O]+;127.0772:[C7H9O2+H]+H+;133.101:[C10H15-2H]+;135.08:[C9H9O+H]+H+;138.0671:[C8H9O2]+H+;151.0744:[C9H11O2]+;153.089:[C9H11O2+H]+H+;179.1072:[C11H15O2]+;183.1495:[C11H18O2]+H+;193.123:[C12H17O2]+;194.127:[C12H17O2]+H+ UHFFFAOYSA FPCKKRMRGKIOLB 859.6374601885293 83.0485_327.3;95.0496_344.5;95.0864_144.7;99.0418_137.8;107.085_213.6;123.0805_161.9;127.0772_210.1;133.101_137.8;135.08_206.7;138.0671_217.0;151.0744_265.3;153.089_285.9;179.1072_244.6;183.1495_285.9;193.123_999.0;194.127_378.9 16 49 723 723_CNP0428810 1.0 0.9466084077262086 InChI=1S/C13H20O2/c1-3-4-5-7-11-8-6-9-13(14)12(11)10-15-2/h6,8-9,14H,3-5,7,10H2,1-2H3 348.0;1772.0;448.0;1572.0;896.0;1324.0;1224.0;348.0;1772.0;1224.0;1572.0;348.0;348.0;896.0;1324.0;1584.0;696.0;348.0 2 77.0389:[C]([C])[c][c][c][c];83.0485:[c]([C])[c][C]O[C];95.0496:[c]1[c][c]c([c][c]1)[O];95.0864:[C]([C])[C][C][C][c][c];99.0418:[c]([C]O[C])c([c])[O];105.0706:[C]([C])[C][C][c][c][c][c];107.085:[C]([C])[C][C][c][c][c][c];123.0805:[C]([C])c1[c][c][c]c([c]1)[O];127.0772:[c][c][c]c([c][C]O[C])[O];133.101:[C]([C])[C][C][C][c][c][c][c][c];135.08:[C]([C])[C]c1[c][c][c]c([c]1)[O];138.0671:[c]1[c][c]c(c([C]O[C])[c]1)[O];151.0744:[c]1[c][c]c(c([C]O[C])c1[C])[O];153.089:[c]1[c][c]c(c([C]O[C])c1[C])[O];179.1072:[C]([C])[C]c1[c][c][c]c(c1[C]O[C])[O];183.1495:[C]([C])[C][C][C]c([c])c([C]O[C])[c][O];193.123:[C]([C])[C][C]c1[c][c][c]c(c1[C]O[C])[O];194.127:[C]([C])[C][C]c1[c][c][c]c(c1[C]O[C])[O] 208.14632988 CNP0233198 C13H20O2 77.0389:[C6H7-2H]+;83.0485:[C5H7O]+;95.0496:[C6H4O+2H]+H+;95.0864:[C7H12-H]+;99.0418:[C5H7O2]+;105.0706:[C8H11-2H]+;107.085:[C8H11]+;123.0805:[C8H8O+2H]+H+;127.0772:[C7H9O2+H]+H+;133.101:[C10H13]+;135.08:[C9H10O]+H+;138.0671:[C8H9O2]+H+;151.0744:[C9H11O2]+;153.089:[C9H11O2+H]+H+;179.1072:[C11H15O2]+;183.1495:[C11H18O2]+H+;193.123:[C12H17O2]+;194.127:[C12H17O2]+H+ UHFFFAOYSA RKFMSQNVKOFTGO 858.9359143950949 77.0389_199.8;83.0485_327.3;95.0496_344.5;95.0864_144.7;99.0418_137.8;105.0706_158.5;107.085_213.6;123.0805_161.9;127.0772_210.1;133.101_137.8;135.08_206.7;138.0671_217.0;151.0744_265.3;153.089_285.9;179.1072_244.6;183.1495_285.9;193.123_999.0;194.127_378.9 18 49 723 723_CNP0233198 0.8385556155256664 0.9333773440156676 InChI=1S/C13H20O2/c1-3-4-6-10-13(15)11-8-5-7-9-12(2)14/h3-8,11-15H,1,9-10H2,2H3 1160.0;808.0;696.0;960.0;796.0;908.0;960.0;908.0;708.0;448.0;808.0;348.0;348.0;348.0;696.0;808.0;712.0;896.0 2 77.0389:[C](=[C])[C]=[C][C][C];83.0485:[C]=[C][C]=[C][C][O];95.0496:[C](=[C])[C][C]([C]=[C])[O];95.0864:[C](=[C][C]=[C])[C][C][C];103.0533:[C](=[C])[C]=[C][C][C][C]=[C];105.0706:[C](=[C])[C]=[C][C][C][C]=[C];107.085:[C](=[C])[C]=[C][C][C][C]=[C];123.0805:[C](=[C])[C]=[C][C][C]([C]=[C])[O];127.0772:[C](=[C][C]=[C][C][O])[C][C][O];133.101:[C](=[C])[C]=[C][C][C][C]=[C][C]=[C];135.08:[C](=[C])[C]=[C][C][C]([C]=[C][C])[O];138.0671:[C](=[C][C]=[C][C]([C])[O])[C][C][O];151.0744:[C](=[C][C]=[C][C]([C][C])[O])[C][C][O];153.089:[C](=[C][C]=[C][C]([C][C])[O])[C][C][O];179.1072:[C]([C])=[C][C][C]([C]=[C][C]=[C][C][C][O])[O];183.1495:[C](=[C])[C][C]([C]=[C][C]=[C][C][C]([C])[O])[O];193.123:[C](=[C])[C]=[C][C][C]([C]=[C][C]=[C][C][C][O])[O];194.127:[C](=[C])[C]=[C][C][C]([C]=[C][C]=[C][C][C][O])[O] 208.14632988 CNP0308010 C13H20O2 77.0389:[C6H6-H]+;83.0485:[C5H6O]+H+;95.0496:[C6H8O-H]+;95.0864:[C7H8+2H]+H+;103.0533:[C8H9-2H]+;105.0706:[C8H9]+;107.085:[C8H9+H]+H+;123.0805:[C8H11O]+;127.0772:[C7H10O2]+H+;133.101:[C10H11+H]+H+;135.08:[C9H12O-H]+;138.0671:[C8H12O2-2H]+;151.0744:[C9H13O2-2H]+;153.089:[C9H13O2]+;179.1072:[C11H15O2]+;183.1495:[C11H17O2+H]+H+;193.123:[C12H17O2]+;194.127:[C12H17O2]+H+ UHFFFAOYSA QPSDEVHCBILQEK 846.9302785758108 77.0389_199.8;83.0485_327.3;95.0496_344.5;95.0864_144.7;103.0533_137.8;105.0706_158.5;107.085_213.6;123.0805_161.9;127.0772_210.1;133.101_137.8;135.08_206.7;138.0671_217.0;151.0744_265.3;153.089_285.9;179.1072_244.6;183.1495_285.9;193.123_999.0;194.127_378.9 18 49 723 723_CNP0308010 0.8318406678715087 0.9237547768993056 InChI=1S/C13H20O2/c1-4-5-6-7-11-8-12(14)10(2)13(9-11)15-3/h8-9,14H,4-7H2,1-3H3 348.0;448.0;1224.0;1572.0;1324.0;1224.0;348.0;1784.0;1324.0;1584.0;348.0;348.0;1572.0;1324.0;1684.0;808.0;348.0 2 83.0485:[c]([C])c([c])O[C];95.0496:[C]([C])c([c][c][O])[c];95.0864:[C]([C])[C][C][C][c][c];99.0418:c([C])([c][O])[c]O[C];105.0706:[C]([C])[C][C][C][c][c][c];107.085:[C]([C])[C][C][C][c][c][c];123.0805:[C]([C])[C][C]c([c][c][O])[c];127.0772:c([C])(c([c])[O])c([c])O[C];133.101:[C]([C])[C][C][C][c][c][c][c][C];135.08:[C]([C])c1[c]c(c([C])[c][c]1)[O];138.0671:c1([C])c([c][c][c]c1O[C])[O];151.0744:c1([C])c([c]c([C])[c]c1O[C])[O];153.089:c1([C])c([c]c([C])[c]c1O[C])[O];179.1072:[C]([C])[C]c1[c]c(c([C])c([c]1)O[C])[O];183.1495:[C]([C])[C][C][C]c([c][c][O])[c][c]O[C];193.123:[C]([C])[C][C]c1[c]c(c([C])c([c]1)O[C])[O];194.127:[C]([C])[C][C]c1[c]c(c([C])c([c]1)O[C])[O] 208.14632988 CNP0343619 C13H20O2 83.0485:[C5H7O]+;95.0496:[C6H7O]+;95.0864:[C7H12-H]+;99.0418:[C5H7O2]+;105.0706:[C8H11-2H]+;107.085:[C8H11]+;123.0805:[C8H11O]+;127.0772:[C7H9O2+H]+H+;133.101:[C10H14-H]+;135.08:[C9H9O+H]+H+;138.0671:[C8H9O2]+H+;151.0744:[C9H11O2]+;153.089:[C9H11O2+H]+H+;179.1072:[C11H15O2]+;183.1495:[C11H17O2+H]+H+;193.123:[C12H17O2]+;194.127:[C12H17O2]+H+ UHFFFAOYSA DVVUTMXGRUEWAO 838.1989294588366 83.0485_327.3;95.0496_344.5;95.0864_144.7;99.0418_137.8;105.0706_158.5;107.085_213.6;123.0805_161.9;127.0772_210.1;133.101_137.8;135.08_206.7;138.0671_217.0;151.0744_265.3;153.089_285.9;179.1072_244.6;183.1495_285.9;193.123_999.0;194.127_378.9 17 49 723 723_CNP0343619 0.8562400082340889 0.9199314082854482 InChI=1S/C13H20O2/c1-6-12(10(3)4)8-11(5)9-15-13(14)7-2/h6,8,12H,1,3,7,9H2,2,4-5H3 796.0;1160.0;696.0;612.0;696.0;348.0;796.0;448.0;696.0;348.0;348.0;808.0;348.0;808.0;696.0 2 77.0389:[C](=[C])[C]([C])[C]=[C];95.0864:[C](=[C])[C]([C])C(=[C])[C];99.0418:C([C])(=[C])[C]O[C]=O;105.0706:[C](=[C])[C]([C]=[C][C])[C]=[C];107.085:[C](=[C])[C]([C]=[C][C])[C]=[C];123.0805:C(=[C])([C])[C][C]=C([C])[C][O];127.0772:[C]([C])C(=O)O[C]C([C])=[C];135.08:[C](=[C])[C]([C]=C([C])[C][O])[C]=[C];138.0671:[C](=[C])[C][C]=C([C])[C]O[C]=O;151.0744:[C](=[C])[C][C]=C([C])[C]OC([C])=O;153.089:[C](=[C])[C][C]=C([C])[C]OC([C])=O;179.1072:[C](=[C])[C]([C]=C([C])[C]O[C]=O)C(=[C])[C];183.1495:[C]([C])C(=O)O[C]C([C])=[C][C]C(=[C])[C];193.123:[C](=[C])[C]([C]=C([C])[C]OC([C])=O)C(=[C])[C];194.127:[C](=[C])[C]([C]=C([C])[C]OC([C])=O)C(=[C])[C] 208.14632988 CNP0300645 C13H20O2 77.0389:[C6H7-2H]+;95.0864:[C7H10]+H+;99.0418:[C5H6O2]+H+;105.0706:[C8H10-H]+;107.085:[C8H10]+H+;123.0805:[C8H12O-H]+;127.0772:[C7H11O2]+;135.08:[C9H12O-H]+;138.0671:[C8H10O2]+;151.0744:[C9H12O2-H]+;153.089:[C9H12O2]+H+;179.1072:[C11H15O2]+;183.1495:[C11H17O2+H]+H+;193.123:[C12H17O2]+;194.127:[C12H17O2]+H+ UHFFFAOYSA UYACSVLHQPEITQ 834.729671643663 77.0389_199.8;95.0864_144.7;99.0418_137.8;105.0706_158.5;107.085_213.6;123.0805_161.9;127.0772_210.1;135.08_206.7;138.0671_217.0;151.0744_265.3;153.089_285.9;179.1072_244.6;183.1495_285.9;193.123_999.0;194.127_378.9 15 49 723 723_CNP0300645 0.8566636948821313 0.9119535725530358 InChI=1S/C13H20O2/c1-2-3-4-5-13(15)12-8-6-11(10-14)7-9-12/h6-9,13-15H,2-5,10H2,1H3 348.0;696.0;448.0;1224.0;1224.0;1584.0;348.0;1224.0;1684.0;348.0;348.0;1572.0;1672.0;1684.0;796.0;348.0 2 77.0389:[c]1[c][c][c][c][c]1;83.0485:[c][c]c([c])[C][O];95.0496:[c][c]c([c][c])[C][O];95.0864:[C]([C])[C][C][C][C][c];107.085:[C]([C])[C][C][C][C][c][c];123.0805:[C]([C])[C][C](c([c])[c][c])[O];127.0772:[c]([c][c][C][O])[c][C]([C])[O];133.101:[C]([C])[C][C][C][C]c([c])[c][c];135.08:[C]([C])[C](c1[c][c][c][c][c]1)[O];138.0671:[c]1[c]c([c][c]c1[C][O])[C][O];151.0744:[c]1[c]c([c][c]c1[C]([C])[O])[C][O];153.089:[c]1[c]c([c][c]c1[C]([C])[O])[C][O];179.1072:[C]([C])[C][C](c1[c][c]c([c][c]1)[C][O])[O];183.1495:[C]([C])[C][C][C][C]([c][c][c][c][C][O])[O];193.123:[C]([C])[C][C][C](c1[c][c]c([c][c]1)[C][O])[O];194.127:[C]([C])[C][C][C](c1[c][c]c([c][c]1)[C][O])[O] 208.14632988 CNP0403107 C13H20O2 77.0389:[C6H4]+H+;83.0485:[C5H6O]+H+;95.0496:[C6H7O]+;95.0864:[C7H11]+;107.085:[C8H12-H]+;123.0805:[C8H11O]+;127.0772:[C7H9O2+H]+H+;133.101:[C10H14-H]+;135.08:[C9H9O+H]+H+;138.0671:[C8H9O2]+H+;151.0744:[C9H11O2]+;153.089:[C9H11O2+H]+H+;179.1072:[C11H15O2]+;183.1495:[C11H18O2]+H+;193.123:[C12H17O2]+;194.127:[C12H17O2]+H+ UHFFFAOYSA LMRVOUWMTBCVPJ 827.4907230205746 77.0389_199.8;83.0485_327.3;95.0496_344.5;95.0864_144.7;107.085_213.6;123.0805_161.9;127.0772_210.1;133.101_137.8;135.08_206.7;138.0671_217.0;151.0744_265.3;153.089_285.9;179.1072_244.6;183.1495_285.9;193.123_999.0;194.127_378.9 16 49 723 723_CNP0403107 0.8363231740390982 0.9049956415264137 InChI=1S/C13H20O2/c1-3-4-5-6-7-8-9-10-11-12-13(14)15-2/h4-5,7-8,10-11H,3,6,9,12H2,1-2H3 972.0;348.0;808.0;972.0;348.0;348.0;348.0;796.0;696.0;348.0;348.0;808.0;612.0;796.0;972.0;448.0 2 83.0485:[C]([C])=[C][C][C]=O;95.0496:[C]([C])[C]=[C][C][C]=O;95.0864:[C]([C])[C]=[C][C][C]=[C];99.0418:[C](=[C])[C]C(=O)O[C];105.0706:[C](=[C])[C][C]=[C][C][C]=[C];107.085:[C](=[C])[C][C]=[C][C][C]=[C];123.0805:[C]([C])=[C][C][C]=[C][C][C]=O;127.0772:[C]([C])[C]=[C][C]C(=O)O[C];133.101:[C]([C])=[C][C][C]=[C][C][C]=[C][C];135.08:[C]([C])[C]=[C][C][C]=[C][C][C]=O;138.0671:[C](=[C])[C][C]=[C][C]C(=O)O[C];151.0744:[C]([C])[C]=[C][C][C]=[C][C]C(=O)[O];153.089:[C]([C])=[C][C][C]=[C][C]C(=O)O[C];179.1072:[C](=[C])[C][C]=[C][C][C]=[C][C]C(=O)O[C];193.123:[C]([C])=[C][C][C]=[C][C][C]=[C][C]C(=O)O[C];194.127:[C]([C])=[C][C][C]=[C][C][C]=[C][C]C(=O)O[C] 208.14632988 CNP0017601 C13H20O2 83.0485:[C5H5O+H]+H+;95.0496:[C6H6O]+H+;95.0864:[C7H11]+;99.0418:[C5H7O2]+;105.0706:[C8H10-H]+;107.085:[C8H10]+H+;123.0805:[C8H9O+H]+H+;127.0772:[C7H10O2]+H+;133.101:[C10H14-H]+;135.08:[C9H10O]+H+;138.0671:[C8H11O2-H]+;151.0744:[C9H11O2]+;153.089:[C9H13O2]+;179.1072:[C11H15O2]+;193.123:[C12H17O2]+;194.127:[C12H17O2]+H+ UHFFFAOYSA GWMOXKKOTKUURW 821.1772180909012 83.0485_327.3;95.0496_344.5;95.0864_144.7;99.0418_137.8;105.0706_158.5;107.085_213.6;123.0805_161.9;127.0772_210.1;133.101_137.8;135.08_206.7;138.0671_217.0;151.0744_265.3;153.089_285.9;179.1072_244.6;193.123_999.0;194.127_378.9 16 49 723 723_CNP0017601 0.8378486883952789 0.9011054615212984 InChI=1S/C13H20O2/c1-3-10(2)13(15)12(14)9-11-7-5-4-6-8-11/h4-8,10,12-15H,3,9H2,1-2H3 348.0;348.0;448.0;1572.0;1572.0;1572.0;348.0;708.0;908.0;1224.0;348.0;348.0;448.0;1572.0;808.0;1572.0 2 77.0389:[c]1[c][c][c][c][c]1;83.0485:[c]([c])[c][C][C][O];95.0496:[c]([c])c([c])[C][C][O];99.0418:[c]([c])[C][C]([C][O])[O];103.0533:[c]1[c][c][c]c([c]1)[C][C];105.0706:[c]1[c][c][c]c([c]1)[C][C];123.0805:[c]1[c][c][c]c([c]1)[C][C][O];127.0772:[C]([C])[C]([C]([C][c][c])[O])[O];135.08:[c]1[c][c][c]c([c]1)[C][C][C][O];138.0671:[c]([c])c([c][c])[C][C]([C][O])[O];151.0744:[c]1[c][c][c]c([c]1)[C][C]([C][O])[O];153.089:[c]1[c][c][c]c([c]1)[C][C]([C][O])[O];179.1072:[c]1[c][c][c]c([c]1)[C][C]([C]([C][C])[O])[O];183.1495:[C]([C])[C]([C])[C]([C]([C]c([c][c])[c])[O])[O];193.123:[c]1[c][c][c]c([c]1)[C][C]([C]([C]([C])[C])[O])[O];194.127:[c]1[c][c][c]c([c]1)[C][C]([C]([C]([C])[C])[O])[O] 208.14632988 CNP0139946 C13H20O2 77.0389:[C6H5]+;83.0485:[C5H6O]+H+;95.0496:[C6H7O]+;99.0418:[C5H7O2]+;103.0533:[C8H6]+H+;105.0706:[C8H6+2H]+H+;123.0805:[C8H9O+H]+H+;127.0772:[C7H11O2]+;135.08:[C9H9O+H]+H+;138.0671:[C8H10O2]+;151.0744:[C9H11O2]+;153.089:[C9H11O2+H]+H+;179.1072:[C11H15O2]+;183.1495:[C11H18O2]+H+;193.123:[C12H17O2]+;194.127:[C12H17O2]+H+ UHFFFAOYSA RBQGXGKGCGSNPQ 817.6473367877323 77.0389_199.8;83.0485_327.3;95.0496_344.5;99.0418_137.8;103.0533_137.8;105.0706_158.5;123.0805_161.9;127.0772_210.1;135.08_206.7;138.0671_217.0;151.0744_265.3;153.089_285.9;179.1072_244.6;183.1495_285.9;193.123_999.0;194.127_378.9 16 49 723 723_CNP0139946 0.8243428861765183 0.8974529567229969 InChI=1S/C13H20O2/c1-3-4-5-6-7-11-8-12(14)10-13(9-11)15-2/h8-10,14H,3-7H2,1-2H3 348.0;448.0;1572.0;1572.0;1572.0;1224.0;348.0;1772.0;1672.0;348.0;348.0;1572.0;1772.0;1684.0;808.0;348.0 2 83.0485:[C]([C])[c][c][c][O];95.0496:[C]([C])[c][c]c([c])[O];95.0864:[C]([C])[C][C][C][c][c];99.0418:c([c])([c][c]O[C])[O];107.085:[C]([C])[C][C][C]c([c])[c];123.0805:[C]([C])[C][C][c][c]c([c])[O];127.0772:[c]([C])[c]c([c][c][O])O[C];133.101:[C]([C])[C][C][C][C][c][c][c][c];135.08:[C]([C])[C]c1[c]c([c][c][c]1)[O];138.0671:c1([C])[c]c([c]c([c]1)O[C])[O];151.0744:[C]([C])c1[c]c([c]c([c]1)O[C])[O];153.089:[C]([C])c1[c]c([c]c([c]1)O[C])[O];179.1072:[C]([C])[C][C]c1[c]c([c]c([c]1)O[C])[O];183.1495:[C]([C])[C][C][C][c][c]c([c][c][O])O[C];193.123:[C]([C])[C][C][C]c1[c]c([c]c([c]1)O[C])[O];194.127:[C]([C])[C][C][C]c1[c]c([c]c([c]1)O[C])[O] 208.14632988 CNP0218693 C13H20O2 83.0485:[C5H6O]+H+;95.0496:[C6H7O]+;95.0864:[C7H11]+;99.0418:[C5H6O2]+H+;107.085:[C8H12-H]+;123.0805:[C8H11O]+;127.0772:[C7H8O2+2H]+H+;133.101:[C10H14-H]+;135.08:[C9H9O+H]+H+;138.0671:[C8H9O2]+H+;151.0744:[C9H11O2]+;153.089:[C9H11O2+H]+H+;179.1072:[C11H15O2]+;183.1495:[C11H16O2+2H]+H+;193.123:[C12H17O2]+;194.127:[C12H17O2]+H+ UHFFFAOYSA AQGNMKRJQKGKIK 814.3331178106398 83.0485_327.3;95.0496_344.5;95.0864_144.7;99.0418_137.8;107.085_213.6;123.0805_161.9;127.0772_210.1;133.101_137.8;135.08_206.7;138.0671_217.0;151.0744_265.3;153.089_285.9;179.1072_244.6;183.1495_285.9;193.123_999.0;194.127_378.9 16 49 723 723_CNP0218693 0.8475899398798028 0.8964982923579689 InChI=1S/C13H20O2/c1-2-3-4-5-6-7-11-8-12(14)10-13(15)9-11/h8-10,14-15H,2-7H2,1H3 348.0;448.0;1572.0;1572.0;1572.0;1324.0;348.0;1772.0;1672.0;348.0;348.0;1572.0;1772.0;1784.0;808.0;348.0 2 83.0485:[C]([C])[c][c][c][O];95.0496:[C]([C])[c][c]c([c])[O];95.0864:[C]([C])[C][C][C][c][c];99.0418:c([c])([c]c([c])[O])[O];107.085:[C]([C])[C][C][C]c([c])[c];123.0805:[C]([C])[C][C][c][c]c([c])[O];127.0772:[C]([C])[c][c]c([c][c][O])[O];133.101:[C]([C])[C][C][C][C][C][c][c][c];135.08:[C]([C])[C]c1[c][c][c]c([c]1)[O];138.0671:[C]([C])c1[c]c([c]c([c]1)[O])[O];151.0744:[C]([C])[C]c1[c]c([c]c([c]1)[O])[O];153.089:[C]([C])[C]c1[c]c([c]c([c]1)[O])[O];179.1072:[C]([C])[C][C][C]c1[c]c([c]c([c]1)[O])[O];183.1495:[C]([C])[C][C][C][C][c][c]c([c][c][O])[O];193.123:[C]([C])[C][C][C][C]c1[c]c([c]c([c]1)[O])[O];194.127:[C]([C])[C][C][C][C]c1[c]c([c]c([c]1)[O])[O] 208.14632988 CNP0275449 C13H20O2 83.0485:[C5H6O]+H+;95.0496:[C6H7O]+;95.0864:[C7H11]+;99.0418:[C5H5O2+H]+H+;107.085:[C8H12-H]+;123.0805:[C8H11O]+;127.0772:[C7H8O2+2H]+H+;133.101:[C10H15-2H]+;135.08:[C9H9O+H]+H+;138.0671:[C8H9O2]+H+;151.0744:[C9H11O2]+;153.089:[C9H11O2+H]+H+;179.1072:[C11H15O2]+;183.1495:[C11H16O2+2H]+H+;193.123:[C12H17O2]+;194.127:[C12H17O2]+H+ UHFFFAOYSA QENPJKGENOZEEJ 813.4668720614758 83.0485_327.3;95.0496_344.5;95.0864_144.7;99.0418_137.8;107.085_213.6;123.0805_161.9;127.0772_210.1;133.101_137.8;135.08_206.7;138.0671_217.0;151.0744_265.3;153.089_285.9;179.1072_244.6;183.1495_285.9;193.123_999.0;194.127_378.9 16 49 723 723_CNP0275449 0.8511727390959173 0.8934716698218629 InChI=1S/C13H20O2/c1-6-7-8(2)13-10(4)12(14)9(3)11(5)15-13/h7,9,11H,6H2,1-5H3 808.0;1256.0;808.0;708.0;1056.0;1156.0;808.0;348.0;1060.0;808.0;348.0;348.0;808.0;896.0;808.0;448.0 2 77.0389:C([C])(=[C])[C]=[C][C];83.0485:[C]([C])([C][C])[C]=O;95.0496:C([C])(=[C])C(=[C][C])[O];95.0864:[C]([C])=C([C])[C]=[C][C];99.0418:[C]([C])([C]([C])[O])[C]=O;107.085:[C]([C])[C]=C([C])[C]=[C][C];123.0805:[C]([C])[C]=C([C])C(=[C][C])[O];127.0772:C=1([C])C([C][C]([C])O[C]1)=O;135.08:[C]([C])[C]=C([C])[C]=C([C])[C]=O;138.0671:[C]1([C])[C]([C])O[C]=C([C])C1=O;151.0744:[C]([C])[C]=C([C])C(=C([C])[C]=O)[O];153.089:[C]([C])[C]=C([C])C(=C([C])[C]=O)[O];179.1072:C([C])(=[C])C1=C([C])C([C]([C])[C]([C])O1)=O;183.1495:[C]([C])[C]=C([C])[C]O[C]([C])[C]([C])[C]=O;193.123:[C]([C])=C([C])C1=C([C])C([C]([C])[C]([C])O1)=O;194.127:[C]([C])=C([C])C1=C([C])C([C]([C])[C]([C])O1)=O 208.14632988 CNP0316997 C13H20O2 77.0389:[C6H7-2H]+;83.0485:[C5H8O-H]+;95.0496:[C6H7O]+;95.0864:[C7H9+H]+H+;99.0418:[C5H8O2-H]+;107.085:[C8H12-H]+;123.0805:[C8H12O-H]+;127.0772:[C7H8O2+2H]+H+;135.08:[C9H12O-H]+;138.0671:[C8H11O2-H]+;151.0744:[C9H12O2-H]+;153.089:[C9H12O2]+H+;179.1072:[C11H15O2]+;183.1495:[C11H17O2+H]+H+;193.123:[C12H17O2]+;194.127:[C12H17O2]+H+ UHFFFAOYSA XNIRJJUVFFMFPY 810.7205677033479 77.0389_199.8;83.0485_327.3;95.0496_344.5;95.0864_144.7;99.0418_137.8;107.085_213.6;123.0805_161.9;127.0772_210.1;135.08_206.7;138.0671_217.0;151.0744_265.3;153.089_285.9;179.1072_244.6;183.1495_285.9;193.123_999.0;194.127_378.9 16 49 723 723_CNP0316997 0.8563494067818015 0.8932979504559782 InChI=1S/C13H20O2/c1-3-10-14-12(2)15-11-9-13-7-5-4-6-8-13/h4-8,12H,3,9-11H2,1-2H3 708.0;348.0;908.0;1584.0;1584.0;1784.0;1684.0;348.0;360.0;460.0;1224.0;348.0;348.0;460.0;1572.0;708.0;1684.0 2 77.0389:[c]1[c][c][c][c][c]1;83.0485:[c]([c])[c][C][C][O];95.0496:[c]([c])c([c])[C][C][O];95.0864:[c]([c])c([c][c])[C][C];99.0418:[C]([C][c])O[C]([C])[O];105.0706:[c]1[c][c][c]c([c]1)[C][C];107.085:[c]1[c][c][c]c([c]1)[C][C];123.0805:[c]1[c][c][c]c([c]1)[C][C][O];127.0772:[C]([C][c][c])O[C]([C])O[C];135.08:[c]1[c][c][c]c([c]1)[C][C]O[C];138.0671:[c]([c])c([c])[C][C]O[C]([C])[O];151.0744:[c]1[c][c][c]c([c]1)[C][C]O[C][O];153.089:[c]1[c][c][c]c([c]1)[C][C]O[C][O];179.1072:[c]1[c][c][c]c([c]1)[C][C]O[C]([C])O[C];183.1495:[C]([C])[C]O[C]([C])O[C][C]c([c][c])[c];193.123:[c]1[c][c][c]c([c]1)[C][C]O[C]([C])O[C][C];194.127:[c]1[c][c][c]c([c]1)[C][C]O[C]([C])O[C][C] 208.14632988 CNP0053733 C13H20O2 77.0389:[C6H5]+;83.0485:[C5H6O]+H+;95.0496:[C6H7O]+;95.0864:[C7H8+2H]+H+;99.0418:[C5H8O2-H]+;105.0706:[C8H9]+;107.085:[C8H9+H]+H+;123.0805:[C8H9O+H]+H+;127.0772:[C7H11O2]+;135.08:[C9H10O]+H+;138.0671:[C8H11O2-H]+;151.0744:[C9H10O2]+H+;153.089:[C9H10O2+2H]+H+;179.1072:[C11H15O2]+;183.1495:[C11H18O2]+H+;193.123:[C12H17O2]+;194.127:[C12H17O2]+H+ UHFFFAOYSA FMYCPRQGKSONCP 810.5629377888379 77.0389_199.8;83.0485_327.3;95.0496_344.5;95.0864_144.7;99.0418_137.8;105.0706_158.5;107.085_213.6;123.0805_161.9;127.0772_210.1;135.08_206.7;138.0671_217.0;151.0744_265.3;153.089_285.9;179.1072_244.6;183.1495_285.9;193.123_999.0;194.127_378.9 17 49 723 723_CNP0053733 0.7887084772419142 0.8883702907147374 InChI=1S/C13H20O2/c1-10(14)6-9-13(4)8-5-7-12(2,3)11(13)15/h5-6,8-10,14H,7H2,1-4H3 796.0;1244.0;696.0;796.0;1044.0;1144.0;696.0;1156.0;696.0;1056.0;348.0;348.0;696.0;696.0;1244.0;960.0;1044.0 2 77.0389:[C](=[C])[C]([C])[C]=[C];83.0485:C([C])([C])([C])[C]=O;95.0496:[C]([C]=[C])[C]([C])[C]=O;95.0864:[C][C]=[C][C]([C])[C]=[C];105.0706:[C](=[C])[C]([C])[C]=[C][C][C];107.085:[C](=[C])[C]([C])[C]=[C][C][C];123.0805:[C]1[C]=[C][C]([C])C([C]1[C])=O;127.0772:[C](=[C][C]([C])[O])[C]([C])[C]=O;133.101:[C]([C]=[C][C]([C])[C]=[C])[C]([C])[C];135.08:[C]1[C]=[C]C([C])([C])C([C]1[C])=O;138.0671:[C](=[C])C([C])([C]=[C][C][O])[C]=O;151.0744:[C](=[C])C([C])([C]=[C][C]([C])[O])[C]=O;153.089:[C](=[C])C([C])([C]=[C][C]([C])[O])[C]=O;179.1072:[C]1[C]=[C]C([C])([C]=[C][C][O])C([C]1[C])=O;183.1495:[C](=[C][C]([C])[O])[C]([C])C(C([C])([C])[C])=O;193.123:[C]1[C]=[C]C([C])([C]=[C][C][O])C(C1([C])[C])=O;194.127:[C]1[C]=[C]C([C])([C]=[C][C][O])C(C1([C])[C])=O 208.14632988 CNP0114795 C13H20O2 77.0389:[C6H7-2H]+;83.0485:[C5H8O-H]+;95.0496:[C6H7O]+;95.0864:[C7H9+H]+H+;105.0706:[C8H10-H]+;107.085:[C8H10]+H+;123.0805:[C8H10O]+H+;127.0772:[C7H10O2]+H+;133.101:[C10H15-2H]+;135.08:[C9H11O]+;138.0671:[C8H9O2]+H+;151.0744:[C9H12O2-H]+;153.089:[C9H12O2]+H+;179.1072:[C11H14O2]+H+;183.1495:[C11H18O2]+H+;193.123:[C12H17O2]+;194.127:[C12H17O2]+H+ UHFFFAOYSA MGSBKWPNOWBJCU 806.091665517089 77.0389_199.8;83.0485_327.3;95.0496_344.5;95.0864_144.7;105.0706_158.5;107.085_213.6;123.0805_161.9;127.0772_210.1;133.101_137.8;135.08_206.7;138.0671_217.0;151.0744_265.3;153.089_285.9;179.1072_244.6;183.1495_285.9;193.123_999.0;194.127_378.9 17 49 723 723_CNP0114795 0.900125296591776 0.8880421044934914 InChI=1S/C13H20O2/c1-5-13(14)15-12-8-11(9(2)3)7-6-10(12)4/h6,11-12H,2,5,7-8H2,1,3-4H3 796.0;696.0;1056.0;1256.0;708.0;796.0;348.0;1244.0;1060.0;796.0;348.0;348.0;1420.0;696.0;808.0;696.0 2 83.0485:C([C])(=[C])[C]([C])[O];95.0496:[C][C]=C([C])[C]([C])[O];95.0864:[C]1[C]=C([C])[C][C][C]1;99.0418:[C]([C])C(=O)O[C][C];105.0706:[C]([C]=[C][C])[C]([C])[C]=[C];107.085:[C]([C]=[C][C])[C]C(=[C])[C];123.0805:C(=[C])([C])[C][C][C]([C][C])[O];127.0772:[C]([C])C(=O)O[C]C([C])=[C];135.08:[C]1[C]=C([C])[C]([C][C]1[C]=[C])[O];138.0671:[C]1[C]=C([C])[C]([C][C]1)O[C]=O;151.0744:[C]1[C]=C([C])[C]([C][C]1)OC([C])=O;153.089:[C]1[C]=C([C])[C]([C][C]1)OC([C])=O;179.1072:[C]1[C]=C([C])[C]([C][C]1C(=[C])[C])O[C]=O;183.1495:[C]([C])C(=O)O[C]([C][C]C(=[C])[C])[C][C];193.123:[C]1[C]=C([C])[C]([C][C]1C(=[C])[C])OC([C])=O;194.127:[C]1[C]=C([C])[C]([C][C]1C(=[C])[C])OC([C])=O 208.14632988 CNP0145869 C13H20O2 83.0485:[C5H7O]+;95.0496:[C6H9O-2H]+;95.0864:[C7H10]+H+;99.0418:[C5H8O2-H]+;105.0706:[C8H11-2H]+;107.085:[C8H12-H]+;123.0805:[C8H12O-H]+;127.0772:[C7H10O2]+H+;135.08:[C9H12O-H]+;138.0671:[C8H10O2]+;151.0744:[C9H12O2-H]+;153.089:[C9H12O2]+H+;179.1072:[C11H15O2]+;183.1495:[C11H17O2+H]+H+;193.123:[C12H17O2]+;194.127:[C12H17O2]+H+ UHFFFAOYSA DFVXNZOMAOGTBL 805.7938750794202 83.0485_327.3;95.0496_344.5;95.0864_144.7;99.0418_137.8;105.0706_158.5;107.085_213.6;123.0805_161.9;127.0772_210.1;135.08_206.7;138.0671_217.0;151.0744_265.3;153.089_285.9;179.1072_244.6;183.1495_285.9;193.123_999.0;194.127_378.9 16 49 723 723_CNP0145869 0.9044517096456712 0.8880370604523122 InChI=1S/C13H20O2/c1-2-3-4-5-6-11-15-13-9-7-12(14)8-10-13/h7-10,14H,2-6,11H2,1H3 348.0;720.0;448.0;1324.0;460.0;1672.0;348.0;1224.0;348.0;348.0;1572.0;1672.0;808.0;348.0 2 77.0389:[c]1[c][c][c][c][c]1;83.0485:[c][c]c([c][c])[O];95.0496:[c]1[c]c([c][c][c]1)[O];99.0418:[c]([c][c][O])[c]O[C];123.0805:[C]([C])[C][C]Oc([c])[c][c];127.0772:[C]([C])[C]O[c][c][c][c][O];135.08:[C]([C])[C]Oc1[c][c][c][c][c]1;138.0671:[c]1[c]c([c][c]c1O[C][C])[O];151.0744:[C]([C])[C]Oc1[c][c]c([c][c]1)[O];153.089:[C]([C])[C]Oc1[c][c]c([c][c]1)[O];179.1072:[C]([C])[C][C][C]Oc1[c][c]c([c][c]1)[O];183.1495:[C]([C])[C][C][C][C][C]O[c][c][c][c][O];193.123:[C]([C])[C][C][C][C]Oc1[c][c]c([c][c]1)[O];194.127:[C]([C])[C][C][C][C]Oc1[c][c]c([c][c]1)[O] 208.14632988 CNP0305639 C13H20O2 77.0389:[C6H4]+H+;83.0485:[C5H5O+H]+H+;95.0496:[C6H5O+H]+H+;99.0418:[C5H5O2+H]+H+;123.0805:[C8H11O]+;127.0772:[C7H9O2+H]+H+;135.08:[C9H9O+H]+H+;138.0671:[C8H9O2]+H+;151.0744:[C9H11O2]+;153.089:[C9H11O2+H]+H+;179.1072:[C11H15O2]+;183.1495:[C11H18O2]+H+;193.123:[C12H17O2]+;194.127:[C12H17O2]+H+ UHFFFAOYSA HZBABTUFXQLADL 805.789298204667 77.0389_199.8;83.0485_327.3;95.0496_344.5;99.0418_137.8;123.0805_161.9;127.0772_210.1;135.08_206.7;138.0671_217.0;151.0744_265.3;153.089_285.9;179.1072_244.6;183.1495_285.9;193.123_999.0;194.127_378.9 14 49 723 723_CNP0305639 0.7871083273885402 0.8819857192647407 InChI=1S/C13H20O2/c1-9(14)10-8-11-12(2,3)6-5-7-13(11,4)15-10/h5,7-10,14H,6H2,1-4H3 796.0;696.0;1144.0;1308.0;1308.0;1404.0;696.0;1420.0;696.0;1044.0;348.0;348.0;1044.0;696.0;808.0;1056.0;1044.0 2 83.0485:[C]1[C]=[C][C]([C])O1;95.0496:[C]1[C]=[C]C([C])([C])O1;95.0864:[C]([C])C([C])([C])[C]=[C];99.0418:[C]([C])([C]([C]=[C])[O])[O];105.0706:[C]1[C]=[C][C]([C])[C][C]1[C];107.085:[C]([C]=[C])C([C])([C])[C]=[C];123.0805:[C]1[C]=C([C]([C])[C])[C]([C])O1;127.0772:[C]([C])([C]1[C]=[C][C]([C])O1)[O];133.101:[C]1[C]=[C][C]([C])C(=[C])C1([C])[C];135.08:[C](=[C])C1([C])[C]=[C][C]([C][C])O1;138.0671:[C](=[C])C1([C])[C]=[C][C]([C][O])O1;151.0744:[C](=[C])C1([C])[C]=[C][C]([C]([C])[O])O1;153.089:[C](=[C])C1([C])[C]=[C][C]([C]([C])[O])O1;179.1072:[C]1[C]=[C]C2([C])C(=[C][C]([C][O])O2)[C]1[C];183.1495:[C]([C])([C]1[C]=C(C([C])([C])[C])[C]([C])O1)[O];193.123:[C]1[C]=[C]C2([C])C(=[C][C]([C][O])O2)C1([C])[C];194.127:[C]1[C]=[C]C2([C])C(=[C][C]([C][O])O2)C1([C])[C] 208.14632988 CNP0273065 C13H20O2 83.0485:[C5H5O+H]+H+;95.0496:[C6H6O]+H+;95.0864:[C7H10]+H+;99.0418:[C5H7O2]+;105.0706:[C8H10-H]+;107.085:[C8H11]+;123.0805:[C8H11O]+;127.0772:[C7H10O2]+H+;133.101:[C10H14-H]+;135.08:[C9H10O]+H+;138.0671:[C8H9O2]+H+;151.0744:[C9H12O2-H]+;153.089:[C9H12O2]+H+;179.1072:[C11H14O2]+H+;183.1495:[C11H18O2]+H+;193.123:[C12H17O2]+;194.127:[C12H17O2]+H+ UHFFFAOYSA MGXXOIZXJCPUJG 800.2984170400379 83.0485_327.3;95.0496_344.5;95.0864_144.7;99.0418_137.8;105.0706_158.5;107.085_213.6;123.0805_161.9;127.0772_210.1;133.101_137.8;135.08_206.7;138.0671_217.0;151.0744_265.3;153.089_285.9;179.1072_244.6;183.1495_285.9;193.123_999.0;194.127_378.9 17 49 723 723_CNP0273065 0.8691283722191316 0.8769957834429287 InChI=1S/C13H20O2/c1-3-4-5-6-7-11-12(14)8-10(2)9-13(11)15/h8-9,14-15H,3-7H2,1-2H3 348.0;448.0;1224.0;1572.0;1572.0;348.0;1324.0;1684.0;348.0;348.0;1572.0;1572.0;808.0;348.0 2 83.0485:c([C])([c])[c][c][O];95.0496:[c]([C])[c]c([c][C])[O];99.0418:[C]([C])c([c][O])[c][O];107.085:[C]([C])[C][C][C][C][c][c];123.0805:[C]([C])[C][c]c([c][c][C])[O];127.0772:[C]([C])[C][C]c([c][O])[c][O];135.08:[C]([C])c1[c][c]c([C])[c]c1[O];138.0671:c1([C])[c]c(c([C])c([c]1)[O])[O];151.0744:[C]([C])c1c([c]c([C])[c]c1[O])[O];153.089:[C]([C])c1c([c]c([C])[c]c1[O])[O];179.1072:[C]([C])[C][C]c1c([c]c([C])[c]c1[O])[O];183.1495:[C]([C])[C][C][C][C]c(c([c])[O])c([c])[O];193.123:[C]([C])[C][C][C]c1c([c]c([C])[c]c1[O])[O];194.127:[C]([C])[C][C][C]c1c([c]c([C])[c]c1[O])[O] 208.14632988 CNP0155444 C13H20O2 83.0485:[C5H6O]+H+;95.0496:[C6H7O]+;99.0418:[C5H6O2]+H+;107.085:[C8H12-H]+;123.0805:[C8H11O]+;127.0772:[C7H10O2]+H+;135.08:[C9H9O+H]+H+;138.0671:[C8H9O2]+H+;151.0744:[C9H11O2]+;153.089:[C9H11O2+H]+H+;179.1072:[C11H15O2]+;183.1495:[C11H17O2+H]+H+;193.123:[C12H17O2]+;194.127:[C12H17O2]+H+ UHFFFAOYSA XPKLONXIXRADCG 795.7706365418949 83.0485_327.3;95.0496_344.5;99.0418_137.8;107.085_213.6;123.0805_161.9;127.0772_210.1;135.08_206.7;138.0671_217.0;151.0744_265.3;153.089_285.9;179.1072_244.6;183.1495_285.9;193.123_999.0;194.127_378.9 14 49 723 723_CNP0155444 0.8389885508512778 0.8763738830971985 InChI=1S/C13H20O2/c1-11(2)6-5-7-12(3)9(11)8-10(14)13(12,4)15/h5,7-8,10,14-15H,6H2,1-4H3 796.0;696.0;1392.0;1592.0;1308.0;1392.0;696.0;1408.0;696.0;1044.0;348.0;348.0;1392.0;696.0;796.0;1056.0;1044.0 2 83.0485:[C](=[C][C][O])[C][C];95.0496:[C](=[C])[C]([C])[C]([C])[O];95.0864:[C]([C])C([C])([C])[C]=[C];99.0418:[C]=[C][C]([C]([C])[O])[O];105.0706:[C]1[C]=[C][C]([C])[C][C]1[C];107.085:[C]([C]=[C])C([C])([C])[C]=[C];123.0805:[C][C]=[C][C]([C])[C]=[C][C][O];127.0772:[C]1=[C][C](C([C])([C]1[C])[O])[O];133.101:[C]1[C]=[C][C]([C])C(=[C])C1([C])[C];135.08:[C](=[C])C1([C])[C]=[C][C]C1([C])[O];138.0671:[C](=[C])[C]1[C]=[C][C](C1([C])[O])[O];151.0744:[C](=[C])C1([C])[C]=[C][C](C1([C])[O])[O];153.089:[C](=[C])C1([C])[C]=[C][C](C1([C])[O])[O];179.1072:[C]1[C]=[C]C2([C])C(=[C][C](C2([C])[O])[O])[C]1;183.1495:C1(=[C][C](C([C])([C]1[C])[O])[O])C([C])([C])[C];193.123:[C]1[C]=[C]C2([C])C(=[C][C](C2([C])[O])[O])[C]1[C];194.127:[C]1[C]=[C]C2([C])C(=[C][C](C2([C])[O])[O])[C]1[C] 208.14632988 CNP0040895 C13H20O2 83.0485:[C5H6O]+H+;95.0496:[C6H9O-2H]+;95.0864:[C7H10]+H+;99.0418:[C5H7O2]+;105.0706:[C8H10-H]+;107.085:[C8H11]+;123.0805:[C8H10O]+H+;127.0772:[C7H10O2]+H+;133.101:[C10H14-H]+;135.08:[C9H10O]+H+;138.0671:[C8H9O2]+H+;151.0744:[C9H12O2-H]+;153.089:[C9H12O2]+H+;179.1072:[C11H14O2]+H+;183.1495:[C11H18O2]+H+;193.123:[C12H17O2]+;194.127:[C12H17O2]+H+ UHFFFAOYSA SKBCVUCDJRKPAH 795.206335044293 83.0485_327.3;95.0496_344.5;95.0864_144.7;99.0418_137.8;105.0706_158.5;107.085_213.6;123.0805_161.9;127.0772_210.1;133.101_137.8;135.08_206.7;138.0671_217.0;151.0744_265.3;153.089_285.9;179.1072_244.6;183.1495_285.9;193.123_999.0;194.127_378.9 17 49 723 723_CNP0040895 0.8745437904743054 0.8749492727448576 InChI=1S/C13H20O2/c1-9-10(14)8-11-12(2,3)6-5-7-13(11,4)15-9/h5,7-10,14H,6H2,1-4H3 796.0;696.0;1404.0;1492.0;1308.0;1404.0;696.0;1420.0;696.0;1320.0;348.0;348.0;1320.0;696.0;808.0;1056.0;1044.0 2 83.0485:[C]([C])[C]([C]=[C])[O];95.0496:[C]([C])O[C]([C])[C]=[C];95.0864:[C]([C])C([C])([C])[C]=[C];99.0418:[C]([C])([C]([C]=[C])[O])[O];105.0706:[C]1[C]=[C][C]([C])[C][C]1[C];107.085:[C]1[C]=[C][C]([C])[C][C]1[C];123.0805:[C]1[C]=[C]C([C])([C][C]1[C])[O];127.0772:[C]1([C])[C]([C]=[C][C]([C])O1)[O];133.101:[C]1[C]=[C][C]([C])C(=[C])C1([C])[C];135.08:[C](=[C])C1([C])[C]=[C][C][C]([C])O1;138.0671:[C](=[C])C1([C])[C]=[C][C]([C]O1)[O];151.0744:[C](=[C])C1([C])[C]=[C][C]([C]([C])O1)[O];153.089:[C](=[C])C1([C])[C]=[C][C]([C]([C])O1)[O];179.1072:[C]1[C]=[C]C2([C])C(=[C][C]([C]O2)[O])[C]1[C];183.1495:[C]1([C])[C]([C]=C(C([C])([C])[C])[C]([C])O1)[O];193.123:[C]1[C]=[C]C2([C])C(=[C][C]([C]O2)[O])C1([C])[C];194.127:[C]1[C]=[C]C2([C])C(=[C][C]([C]O2)[O])C1([C])[C] 208.14632988 CNP0129625 C13H20O2 83.0485:[C5H7O]+;95.0496:[C6H8O-H]+;95.0864:[C7H10]+H+;99.0418:[C5H7O2]+;105.0706:[C8H10-H]+;107.085:[C8H10]+H+;123.0805:[C8H10O]+H+;127.0772:[C7H10O2]+H+;133.101:[C10H14-H]+;135.08:[C9H10O]+H+;138.0671:[C8H9O2]+H+;151.0744:[C9H12O2-H]+;153.089:[C9H12O2]+H+;179.1072:[C11H14O2]+H+;183.1495:[C11H18O2]+H+;193.123:[C12H17O2]+;194.127:[C12H17O2]+H+ UHFFFAOYSA ULAJGYNCWKGREU 793.9136685248989 83.0485_327.3;95.0496_344.5;95.0864_144.7;99.0418_137.8;105.0706_158.5;107.085_213.6;123.0805_161.9;127.0772_210.1;133.101_137.8;135.08_206.7;138.0671_217.0;151.0744_265.3;153.089_285.9;179.1072_244.6;183.1495_285.9;193.123_999.0;194.127_378.9 17 49 723 723_CNP0129625 0.8681936773312522 0.8652012602992256 InChI=1S/C13H20O2/c1-5-6-11(15)12-9(2)10(14)7-8-13(12,3)4/h5-6,10,14H,7-8H2,1-4H3 796.0;696.0;1044.0;1144.0;1044.0;1144.0;696.0;1903.0;1060.0;1244.0;348.0;348.0;796.0;1144.0;1539.0;1044.0;696.0 2 83.0485:C([C])([C]([C])[O])=[C];95.0496:[C](=[C])C([C]=[C][C])=O;95.0864:[C]([C])=[C]C([C])([C])[C];99.0418:C([C])([C][O])=[C][C]=O;105.0706:[C]([C])=[C][C][C][C]([C])[C];107.085:[C]([C])C([C])([C])[C]=[C][C];123.0805:[C]1[C][C]([C]=[C]C1([C])[C])[O];127.0772:[C][C][C](C([C])=[C][C]=O)[O];133.101:[C]([C])=[C][C]C(=[C][C])[C]([C])[C];135.08:[C](=[C])C(C(=[C][C])[C]([C])[C])=O;138.0671:[C]([C])=[C]C([C]=C([C])[C][O])=O;151.0744:[C]([C])=[C]C([C]=C([C])[C]([C])[O])=O;153.089:[C]([C])=[C]C([C]=C([C])[C]([C])[O])=O;179.1072:[C](=[C])C(C1=[C][C]([C][C]C1([C])[C])[O])=O;183.1495:[C]([C])=[C]C([C]C([C])([C])[C][C][C][O])=O;193.123:[C](=[C])C(C1=C([C])[C]([C][C]C1([C])[C])[O])=O;194.127:[C](=[C])C(C1=C([C])[C]([C][C]C1([C])[C])[O])=O 208.14632988 CNP0312260 C13H20O2 83.0485:[C5H7O]+;95.0496:[C6H5O+H]+H+;95.0864:[C7H11]+;99.0418:[C5H5O2+H]+H+;105.0706:[C8H11-2H]+;107.085:[C8H13-2H]+;123.0805:[C8H12O-H]+;127.0772:[C7H9O2+H]+H+;133.101:[C10H14-H]+;135.08:[C9H11O]+;138.0671:[C8H10O2]+;151.0744:[C9H12O2-H]+;153.089:[C9H12O2]+H+;179.1072:[C11H14O2]+H+;183.1495:[C11H17O2+H]+H+;193.123:[C12H17O2]+;194.127:[C12H17O2]+H+ UHFFFAOYSA NOORESDHJXLGAO 785.0684925099977 83.0485_327.3;95.0496_344.5;95.0864_144.7;99.0418_137.8;105.0706_158.5;107.085_213.6;123.0805_161.9;127.0772_210.1;133.101_137.8;135.08_206.7;138.0671_217.0;151.0744_265.3;153.089_285.9;179.1072_244.6;183.1495_285.9;193.123_999.0;194.127_378.9 17 49 723 723_CNP0312260 0.9907371218480496 0.8602018973872275 InChI=1S/C13H20O2/c1-9-4-6-12(2)7-5-10(14)8-11(12)13(9,3)15/h8-9,15H,4-7H2,1-3H3 796.0;696.0;1144.0;1144.0;1592.0;1492.0;696.0;1539.0;1144.0;1439.0;348.0;348.0;696.0;1144.0;1156.0;796.0;1044.0 2 83.0485:[C][C]C([C]=[C])=O;95.0496:[C]1[C]C([C]=[C][C]1)=O;95.0864:[C]([C][C][C])[C]([C])[C];99.0418:[C]([C]=[C][C]([C])[O])=O;105.0706:[C]1[C][C][C]=[C]C1([C])[C];107.085:[C]1[C][C][C]=[C]C1([C])[C];123.0805:[C]1[C]C([C]=[C]C1([C])[C])=O;127.0772:[C][C]C([C]=[C][C]([C])[O])=O;133.101:[C]1[C][C]([C])[C]([C])C(=[C])[C]1[C];135.08:[C]([C])C1([C])[C][C]C([C]=[C]1)=O;138.0671:[C]1[C]C([C]=C([C]1)[C]([C])[O])=O;151.0744:[C]1[C]C([C]=C([C]1[C])[C]([C])[O])=O;153.089:[C]1[C]C([C]=C([C]1[C])[C]([C])[O])=O;179.1072:[C]1[C][C]C([C])(C2=[C]C([C][C][C]12)=O)[O];183.1495:[C][C][C]([C])C([C])([C]=[C]C([C][C])=O)[O];193.123:[C]1[C][C]C([C])(C2=[C]C([C][C]C12[C])=O)[O];194.127:[C]1[C][C]C([C])(C2=[C]C([C][C]C12[C])=O)[O] 208.14632988 CNP0207098 C13H20O2 83.0485:[C5H5O+H]+H+;95.0496:[C6H5O+H]+H+;95.0864:[C7H13-2H]+;99.0418:[C5H5O2+H]+H+;105.0706:[C8H10-H]+;107.085:[C8H10]+H+;123.0805:[C8H10O]+H+;127.0772:[C7H9O2+H]+H+;133.101:[C10H14-H]+;135.08:[C9H12O-H]+;138.0671:[C8H9O2]+H+;151.0744:[C9H12O2-H]+;153.089:[C9H12O2]+H+;179.1072:[C11H14O2]+H+;183.1495:[C11H17O2+H]+H+;193.123:[C12H17O2]+;194.127:[C12H17O2]+H+ UHFFFAOYSA FUAIEJHTNGUVMF 780.5321580350857 83.0485_327.3;95.0496_344.5;95.0864_144.7;99.0418_137.8;105.0706_158.5;107.085_213.6;123.0805_161.9;127.0772_210.1;133.101_137.8;135.08_206.7;138.0671_217.0;151.0744_265.3;153.089_285.9;179.1072_244.6;183.1495_285.9;193.123_999.0;194.127_378.9 17 49 723 723_CNP0207098 0.9833432972011708 0.8593786556129855 InChI=1S/C13H20O2/c1-8-3-5-10-9(2)4-6-11(13(14)15)12(10)7-8/h9-12H,1,3-7H2,2H3,(H,14,15) 796.0;696.0;1156.0;696.0;1044.0;796.0;1144.0;696.0;1044.0;348.0;348.0;1056.0;1044.0;1144.0;1056.0;1144.0 2 95.0496:[C]([C][C][C])[C][C]=O;95.0864:[C]1[C]C(=[C])[C][C][C]1;99.0418:[C]([C][C])[C]C(=O)[O];105.0706:[C]1[C]C(=[C])[C][C]([C]1)[C];107.085:[C]1[C]C(=[C])[C][C][C]1[C];123.0805:[C]1[C][C]([C])[C][C][C]1[C]=O;127.0772:[C]([C][C][C])[C]([C])C(=O)[O];133.101:[C]1[C][C]([C])[C][C]([C][C]=[C])[C]1;135.08:[C]1[C]C(=[C])[C][C]([C]1)[C][C]=O;138.0671:C(=[C])([C])[C][C][C]([C])C(=O)[O];151.0744:[C]1[C]C(=[C])[C][C]([C]1)[C]C(=O)[O];153.089:[C]1[C]C(=[C])[C][C]([C]1)[C]C(=O)[O];179.1072:[C]1[C][C]([C])[C][C]([C][C]=[C])[C]1C(=O)[O];183.1495:[C]([C])[C]1[C]([C])[C][C][C]([C]1[C])C(=O)[O];193.123:[C]1[C]C(=[C])[C][C]2[C]1[C][C][C][C]2C(=O)[O];194.127:[C]1[C]C(=[C])[C][C]2[C]1[C][C][C][C]2C(=O)[O] 208.14632988 CNP0351150 C13H20O2 95.0496:[C6H8O-H]+;95.0864:[C7H10]+H+;99.0418:[C5H7O2]+;105.0706:[C8H10-H]+;107.085:[C8H11]+;123.0805:[C8H10O]+H+;127.0772:[C7H11O2]+;133.101:[C10H14-H]+;135.08:[C9H10O]+H+;138.0671:[C8H11O2-H]+;151.0744:[C9H12O2-H]+;153.089:[C9H12O2]+H+;179.1072:[C11H16O2-H]+;183.1495:[C11H18O2]+H+;193.123:[C12H17O2]+;194.127:[C12H17O2]+H+ UHFFFAOYSA OTSWLEWDCPYCGE 779.7851628464149 95.0496_344.5;95.0864_144.7;99.0418_137.8;105.0706_158.5;107.085_213.6;123.0805_161.9;127.0772_210.1;133.101_137.8;135.08_206.7;138.0671_217.0;151.0744_265.3;153.089_285.9;179.1072_244.6;183.1495_285.9;193.123_999.0;194.127_378.9 16 49 723 723_CNP0351150 0.8841609374872321 0.8555313747408408 InChI=1S/C13H20O2/c1-3-5-7-11-12(14)8-10(6-4-2)9-13(11)15/h8-9,14-15H,3-7H2,1-2H3 348.0;1784.0;448.0;1572.0;1572.0;1684.0;1572.0;348.0;1772.0;348.0;348.0;1572.0;1224.0;808.0;796.0 2 77.0389:[C]([C])[C][c][c][c];83.0485:[C]([C])[C][c][c][O];95.0496:[C]([C])c([c])[c][c][O];95.0864:[C]([C])[C][C][c][c][c];99.0418:[C]([C])c([c][O])[c][O];123.0805:[C]([C])[C][c][c]c([c][C])[O];127.0772:[C]([C])[C][C]c([c][O])[c][O];135.08:[C]([C])[C]c1[c][c][c]c([c]1)[O];138.0671:[C]([C])c1[c]c([c]c([c]1)[O])[O];151.0744:[C]([C])[C]c1[c]c([c]c([c]1)[O])[O];153.089:[C]([C])[C]c1[c]c([c]c([c]1)[O])[O];179.1072:[C]([C])[C]c1[c]c(c([C][C])c([c]1)[O])[O];183.1495:[C]([C])[C][c][c]c(c([C][C][C])[c][O])[O];193.123:[C]([C])[C]c1[c]c(c([C][C][C])c([c]1)[O])[O];194.127:[C]([C])[C]c1[c]c(c([C][C][C])c([c]1)[O])[O] 208.14632988 CNP0108782 C13H20O2 77.0389:[C6H7-2H]+;83.0485:[C5H7O]+;95.0496:[C6H7O]+;95.0864:[C7H9+H]+H+;99.0418:[C5H6O2]+H+;123.0805:[C8H11O]+;127.0772:[C7H11O2]+;135.08:[C9H9O+H]+H+;138.0671:[C8H8O2+H]+H+;151.0744:[C9H11O2]+;153.089:[C9H11O2+H]+H+;179.1072:[C11H15O2]+;183.1495:[C11H16O2+2H]+H+;193.123:[C12H17O2]+;194.127:[C12H17O2]+H+ UHFFFAOYSA AIEOKRDVEYLFHJ 776.2942074662614 77.0389_199.8;83.0485_327.3;95.0496_344.5;95.0864_144.7;99.0418_137.8;123.0805_161.9;127.0772_210.1;135.08_206.7;138.0671_217.0;151.0744_265.3;153.089_285.9;179.1072_244.6;183.1495_285.9;193.123_999.0;194.127_378.9 15 49 723 723_CNP0108782 0.8166686790943326 0.8538716509820846 InChI=1S/C13H20O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h10-11,14-15H,7-8H2,1-4H3 796.0;1044.0;696.0;1044.0;1144.0;1044.0;696.0;1156.0;1044.0;1060.0;1144.0;348.0;348.0;696.0;1044.0;1044.0;1044.0 2 77.0389:C(#[C])[C]=C([C])[C];83.0485:C([C])([C][C][O])=[C];95.0496:C(#C[C]([C])[O])[C]=[C];95.0864:[C]([C])=[C]C([C])([C])[C];103.0533:C(#C[C][C])[C]=C([C])[C];105.0706:C(#[C])C(=[C][C])[C]([C])[C];107.085:C(#[C])C(=[C][C])[C]([C])[C];123.0805:C(#C[C]([C])[O])[C]=C([C])[C];133.101:C(#[C])C(=C([C])[C])C([C])([C])[C];135.08:C(#C[C]([C])[O])C(=[C])[C]([C])[C];138.0671:C(#C[C]([C])[O])[C]=[C][C][C][O];151.0744:C(#C[C]([C])[O])[C]=C([C])[C][C][O];153.089:C(#C[C]([C])[O])[C]=C([C])[C][C][O];179.1072:C(#C[C][O])C1=[C][C][C]([C]C1([C])[C])[O];183.1495:C(#C[C]([C])[O])[C]C([C])([C])[C][C]([C])[O];193.123:C(#C[C]([C])[O])C1=[C][C][C]([C]C1([C])[C])[O];194.127:C(#C[C]([C])[O])C1=[C][C][C]([C]C1([C])[C])[O] 208.14632988 CNP0396277 C13H20O2 77.0389:[C6H5]+;83.0485:[C5H7O]+;95.0496:[C6H5O+H]+H+;95.0864:[C7H11]+;103.0533:[C8H8-H]+;105.0706:[C8H9]+;107.085:[C8H9+H]+H+;123.0805:[C8H10O]+H+;133.101:[C10H13]+;135.08:[C9H11O]+;138.0671:[C8H9O2]+H+;151.0744:[C9H12O2-H]+;153.089:[C9H12O2]+H+;179.1072:[C11H14O2]+H+;183.1495:[C11H17O2+H]+H+;193.123:[C12H17O2]+;194.127:[C12H17O2]+H+ UHFFFAOYSA PJYBCOAMCYWPHQ 774.7882031536703 77.0389_199.8;83.0485_327.3;95.0496_344.5;95.0864_144.7;103.0533_137.8;105.0706_158.5;107.085_213.6;123.0805_161.9;133.101_137.8;135.08_206.7;138.0671_217.0;151.0744_265.3;153.089_285.9;179.1072_244.6;183.1495_285.9;193.123_999.0;194.127_378.9 17 49 723 723_CNP0396277 0.7973949504843527 0.8491911449430635 InChI=1S/C13H20O2/c1-10(2)6-5-7-12(14)9-13(15)8-11(3)4/h9-11,15H,6,8H2,1-4H3 348.0;448.0;796.0;696.0;1191.0;1385.0;696.0;1455.0;1355.0;348.0;348.0;612.0;348.0;808.0;796.0 2 83.0485:[C]([C])[C]C(=[C])[O];95.0496:[C](C#C[C]=O)[C][C];95.0864:[C](C#C[C])[C]([C])[C];99.0418:C([C])([C]=C([C])[O])=O;105.0706:[C](C#C[C][C])[C]([C])[C];107.085:[C](C#C[C][C])[C]([C])[C];123.0805:[C](C#CC([C])=O)[C]([C])[C];127.0772:[C]([C])([C])[C]C(=[C][C]=O)[O];135.08:C(#[C])C([C]=[C][C][C]([C])[C])=O;138.0671:C(#[C])C([C]=C([C][C][C])[O])=O;151.0744:C(#[C])C([C]=C([C][C]([C])[C])[O])=O;153.089:C(#[C])C([C]=C([C][C]([C])[C])[O])=O;179.1072:[C](C#CC([C]=C([C][C]([C])[C])[O])=O)[C];193.123:[C](C#CC([C]=C([C][C]([C])[C])[O])=O)[C][C];194.127:[C](C#CC([C]=C([C][C]([C])[C])[O])=O)[C][C] 208.14632988 CNP0340986 C13H20O2 83.0485:[C5H8O-H]+;95.0496:[C6H6O]+H+;95.0864:[C7H9+H]+H+;99.0418:[C5H4O2+2H]+H+;105.0706:[C8H10-H]+;107.085:[C8H10]+H+;123.0805:[C8H10O]+H+;127.0772:[C7H11O2]+;135.08:[C9H9O+H]+H+;138.0671:[C8H8O2+H]+H+;151.0744:[C9H11O2]+;153.089:[C9H11O2+H]+H+;179.1072:[C11H14O2]+H+;193.123:[C12H17O2]+;194.127:[C12H17O2]+H+ UHFFFAOYSA KVXQNMRFYGZVPU 770.5411938289643 83.0485_327.3;95.0496_344.5;95.0864_144.7;99.0418_137.8;105.0706_158.5;107.085_213.6;123.0805_161.9;127.0772_210.1;135.08_206.7;138.0671_217.0;151.0744_265.3;153.089_285.9;179.1072_244.6;193.123_999.0;194.127_378.9 15 49 723 723_CNP0340986 0.7831212365229748 0.8490182037229778 InChI=1S/C13H20O2/c1-4-15-12(14)8-11-9-5-6-10(7-9)13(11,2)3/h8-10H,4-7H2,1-3H3 1044.0;1044.0;1439.0;1056.0;1044.0;696.0;360.0;1160.0;960.0;1144.0;348.0;348.0;1156.0;1144.0;1056.0;1056.0 2 83.0485:[C]([C])O[C][C]=[C];95.0496:[C](=[C][C]=O)[C]([C])[C];95.0864:[C]1[C][C][C][C]1[C][C];99.0418:[C]([C])OC([C]=[C])=O;105.0706:[C]1[C][C]2[C][C]1[C]([C])[C]2;107.085:[C]1[C][C]2[C][C]1[C]([C])[C]2;123.0805:[C]1[C][C]([C][C]1)[C]=[C][C]=O;127.0772:[C](=[C]C(=O)O[C])[C]([C])[C];135.08:[C]1[C][C]C([C])([C])C1=[C][C]=O;138.0671:[C]1[C][C]([C][C]1)[C]=[C]C(=O)[O];151.0744:[C]1[C][C]([C][C]1)[C]=[C]C(=O)O[C];153.089:[C]([C])OC([C]=[C][C]([C][C])[C])=O;179.1072:[C]1[C][C]2[C][C]1C([C])([C])C2=[C]C(=O)[O];183.1495:[C]([C])OC([C]=[C]C([C])([C])[C][C][C])=O;193.123:[C]1[C][C]2[C][C]1C([C])([C])C2=[C]C(=O)O[C];194.127:[C]1[C][C]2[C][C]1C([C])([C])C2=[C]C(=O)O[C] 208.14632988 CNP0048639 C13H20O2 83.0485:[C5H6O]+H+;95.0496:[C6H7O]+;95.0864:[C7H11]+;99.0418:[C5H6O2]+H+;105.0706:[C8H11-2H]+;107.085:[C8H11]+;123.0805:[C8H9O+H]+H+;127.0772:[C7H9O2+H]+H+;135.08:[C9H11O]+;138.0671:[C8H9O2]+H+;151.0744:[C9H11O2]+;153.089:[C9H13O2]+;179.1072:[C11H15O2]+;183.1495:[C11H17O2+H]+H+;193.123:[C12H17O2]+;194.127:[C12H17O2]+H+ UHFFFAOYSA MVNDEFFCMFRXKC 770.3842699903437 83.0485_327.3;95.0496_344.5;95.0864_144.7;99.0418_137.8;105.0706_158.5;107.085_213.6;123.0805_161.9;127.0772_210.1;135.08_206.7;138.0671_217.0;151.0744_265.3;153.089_285.9;179.1072_244.6;183.1495_285.9;193.123_999.0;194.127_378.9 16 49 723 723_CNP0048639 0.8781278815664186 0.8483060488480084 InChI=1S/C13H20O2/c1-5-6-11(15)12-9(2)7-10(14)8-13(12,3)4/h5-6,10,14H,7-8H2,1-4H3 796.0;696.0;1044.0;1144.0;1044.0;696.0;1539.0;1060.0;1244.0;348.0;348.0;696.0;1144.0;1539.0;1044.0;1044.0 2 83.0485:C([C])([C][C][O])=[C];95.0496:[C](=[C])C([C]=[C][C])=O;95.0864:[C]([C])=[C]C([C])([C])[C];105.0706:[C]([C])=[C][C][C]=C([C])[C];107.085:C([C])([C])=[C]C([C])([C])[C];123.0805:[C]([C])=[C]C([C]=C([C])[C])=O;127.0772:C([C])([C][C]([C])[O])=[C][C]=O;133.101:[C]([C])=[C][C]C(=[C][C])[C]([C])[C];135.08:[C](=[C])C(C(=[C][C])[C]([C])[C])=O;138.0671:[C](=[C])C([C]=C([C])[C][C][O])=O;151.0744:[C]([C])=[C]C([C]=C([C])[C][C][O])=O;153.089:[C]([C])=[C]C([C]=C([C])[C][C][O])=O;179.1072:[C](=[C])C(C1=[C][C][C]([C]C1([C])[C])[O])=O;183.1495:[C]([C])=[C]C([C]C([C])([C])[C][C]([C])[O])=O;193.123:[C](=[C])C(C1=C([C])[C][C]([C]C1([C])[C])[O])=O;194.127:[C](=[C])C(C1=C([C])[C][C]([C]C1([C])[C])[O])=O 208.14632988 CNP0178691 C13H20O2 83.0485:[C5H7O]+;95.0496:[C6H5O+H]+H+;95.0864:[C7H11]+;105.0706:[C8H10-H]+;107.085:[C8H13-2H]+;123.0805:[C8H10O]+H+;127.0772:[C7H9O2+H]+H+;133.101:[C10H14-H]+;135.08:[C9H11O]+;138.0671:[C8H9O2]+H+;151.0744:[C9H12O2-H]+;153.089:[C9H12O2]+H+;179.1072:[C11H14O2]+H+;183.1495:[C11H17O2+H]+H+;193.123:[C12H17O2]+;194.127:[C12H17O2]+H+ UHFFFAOYSA UPRXEFYRIACHQZ 769.7380731113279 83.0485_327.3;95.0496_344.5;95.0864_144.7;105.0706_158.5;107.085_213.6;123.0805_161.9;127.0772_210.1;133.101_137.8;135.08_206.7;138.0671_217.0;151.0744_265.3;153.089_285.9;179.1072_244.6;183.1495_285.9;193.123_999.0;194.127_378.9 16 49 723 723_CNP0178691 0.9627279450073778 0.8471727123292515 InChI=1S/C13H20O2/c1-9-5-6-11-12(2,3)7-10(14)8-13(11,4)15-9/h6,9H,5,7-8H2,1-4H3 796.0;696.0;796.0;1044.0;1044.0;1404.0;696.0;1060.0;1516.0;348.0;348.0;796.0;1044.0;1551.0;1056.0;1044.0 2 83.0485:[C]([C][C]([C])[C])=O;95.0496:[C]=1[C][C]O[C]([C])[C]1;95.0864:[C]([C])=[C]C([C])([C])[C];99.0418:C([C])([C][C]([C])[O])=O;107.085:[C]([C][C][C])=[C][C]([C])[C];123.0805:[C]=1[C][C]([C])OC([C])([C])[C]1;127.0772:[C]([C])([C])O[C]([C])[C][C]=O;133.101:[C]1[C]C([C])([C])C(=[C])[C]([C])[C]1;135.08:C1([C][C]([C])C(=[C])[C]([C])[C]1)=O;138.0671:[C]=1[C][C]OC([C])([C][C]=O)[C]1;151.0744:[C]=1[C][C]([C])OC([C])([C][C]=O)[C]1;153.089:[C]=1[C][C]([C])OC([C])([C][C]=O)[C]1;179.1072:[C]=1[C][C]OC2([C])[C]C([C][C]([C])C12)=O;183.1495:[C]([C])OC1([C])[C]C([C]C([C])([C])[C]1)=O;193.123:[C]=1[C][C]OC2([C])[C]C([C]C([C])([C])C12)=O;194.127:[C]=1[C][C]OC2([C])[C]C([C]C([C])([C])C12)=O 208.14632988 CNP0239507 C13H20O2 83.0485:[C5H8O-H]+;95.0496:[C6H7O]+;95.0864:[C7H11]+;99.0418:[C5H7O2]+;107.085:[C8H12-H]+;123.0805:[C8H12O-H]+;127.0772:[C7H11O2]+;133.101:[C10H14-H]+;135.08:[C9H11O]+;138.0671:[C8H9O2]+H+;151.0744:[C9H12O2-H]+;153.089:[C9H12O2]+H+;179.1072:[C11H14O2]+H+;183.1495:[C11H17O2+H]+H+;193.123:[C12H17O2]+;194.127:[C12H17O2]+H+ UHFFFAOYSA PYUYJSFTZPYHDW 768.7097033745811 83.0485_327.3;95.0496_344.5;95.0864_144.7;99.0418_137.8;107.085_213.6;123.0805_161.9;127.0772_210.1;133.101_137.8;135.08_206.7;138.0671_217.0;151.0744_265.3;153.089_285.9;179.1072_244.6;183.1495_285.9;193.123_999.0;194.127_378.9 16 49 723 723_CNP0239507 0.8936326709798639 0.8469197192127057 InChI=1S/C13H20O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h6-7,10,14H,5,8H2,1-4H3 796.0;1244.0;696.0;696.0;1144.0;1044.0;696.0;1156.0;1060.0;1044.0;348.0;348.0;796.0;1091.0;696.0;1044.0 2 77.0389:[C]([C])=[C]C([C])=[C];83.0485:[C]([C])=[C]C([C])=O;95.0496:C([C])(=[C][C]=O)[C]=[C];95.0864:[C]([C])=[C]C([C])([C])[C];105.0706:[C]([C][C][C])=[C]C([C])=[C];107.085:C([C])(=[C])C(=[C])[C]([C])[C];123.0805:[C]([C][C]([C])[O])=[C]C([C])=[C];133.101:C1([C])=[C][C][C]C([C])([C])C1=[C];135.08:[C]1=[C]C([C]C([C])([C])C1=[C])=O;138.0671:[C]([C][C]([C])[O])=[C][C]=[C][C]=O;151.0744:[C]([C][C]([C])[O])=[C]C([C])=[C][C]=O;153.089:[C]([C][C]([C])[O])=[C]C([C])=[C][C]=O;179.1072:[C]([C][C][O])=C1[C]=[C]C([C]C1([C])[C])=O;183.1495:[C]([C][C]([C])[O])=[C]C([C])([C])[C]C([C])=O;193.123:[C]([C][C]([C])[O])=C1[C]=[C]C([C]C1([C])[C])=O;194.127:[C]([C][C]([C])[O])=C1[C]=[C]C([C]C1([C])[C])=O 208.14632988 CNP0111409 C13H20O2 77.0389:[C6H7-2H]+;83.0485:[C5H6O]+H+;95.0496:[C6H5O+H]+H+;95.0864:[C7H11]+;105.0706:[C8H10-H]+;107.085:[C8H11]+;123.0805:[C8H12O-H]+;133.101:[C10H13]+;135.08:[C9H10O]+H+;138.0671:[C8H9O2]+H+;151.0744:[C9H12O2-H]+;153.089:[C9H12O2]+H+;179.1072:[C11H14O2]+H+;183.1495:[C11H17O2+H]+H+;193.123:[C12H17O2]+;194.127:[C12H17O2]+H+ UHFFFAOYSA JHWWVZZGBLPJPW 768.4801418451013 77.0389_199.8;83.0485_327.3;95.0496_344.5;95.0864_144.7;105.0706_158.5;107.085_213.6;123.0805_161.9;133.101_137.8;135.08_206.7;138.0671_217.0;151.0744_265.3;153.089_285.9;179.1072_244.6;183.1495_285.9;193.123_999.0;194.127_378.9 16 49 723 723_CNP0111409 0.9109616095856274 0.8435252604134462 InChI=1S/C13H20O2/c1-9(14)15-7-6-10-4-5-11-8-12(10)13(11,2)3/h4,11-12H,5-8H2,1-3H3 1044.0;1244.0;1044.0;1056.0;1539.0;796.0;960.0;696.0;796.0;1060.0;696.0;348.0;348.0;1056.0;696.0;808.0;1144.0 2 77.0389:[C]1[C]=[C][C][C][C]1;83.0485:[C][C]=[C][C][C][O];95.0496:[C]([C][C]=[C])O[C][C];95.0864:[C]1([C])[C][C]C1([C])[C];99.0418:[C]([C][C])OC([C])=O;105.0706:[C]1[C]=[C][C]2[C][C]1[C]2[C];107.085:[C]1[C]=[C][C]2[C][C]1[C]2[C];123.0805:[C]1[C]=C([C][C][O])[C][C][C]1;127.0772:[C][C]=[C][C][C]OC([C])=O;133.101:[C]1[C]=C([C][C])[C]2[C][C]1[C]2[C];138.0671:[C][C]=C([C][C]OC([C])=O)[C];151.0744:[C]1[C]=C([C][C]O[C]=O)[C][C][C]1;153.089:[C][C]=C([C][C]OC([C])=O)[C][C];179.1072:[C]1[C]=C([C][C]O[C]=O)[C]2[C][C]1[C]2[C];183.1495:[C]([C][C][C]1[C][C]C1([C])[C])OC([C])=O;193.123:[C]1[C]=C([C][C]O[C]=O)[C]2[C][C]1C2([C])[C];194.127:[C]1[C]=C([C][C]O[C]=O)[C]2[C][C]1C2([C])[C] 208.14632988 CNP0423822 C13H20O2 77.0389:[C6H7-2H]+;83.0485:[C5H7O]+;95.0496:[C6H8O-H]+;95.0864:[C7H12-H]+;99.0418:[C5H7O2]+;105.0706:[C8H10-H]+;107.085:[C8H10]+H+;123.0805:[C8H11O]+;127.0772:[C7H10O2]+H+;133.101:[C10H14-H]+;138.0671:[C8H11O2-H]+;151.0744:[C9H11O2]+;153.089:[C9H13O2]+;179.1072:[C11H14O2]+H+;183.1495:[C11H17O2+H]+H+;193.123:[C12H17O2]+;194.127:[C12H17O2]+H+ UHFFFAOYSA AWNOGHRWORTNEI 765.4000692946981 77.0389_199.8;83.0485_327.3;95.0496_344.5;95.0864_144.7;99.0418_137.8;105.0706_158.5;107.085_213.6;123.0805_161.9;127.0772_210.1;133.101_137.8;138.0671_217.0;151.0744_265.3;153.089_285.9;179.1072_244.6;183.1495_285.9;193.123_999.0;194.127_378.9 17 49 723 723_CNP0423822 0.8953427335828844 0.8428234478229925 InChI=1S/C13H20O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h5-7,10,12,14H,8H2,1-4H3 796.0;1244.0;696.0;696.0;1044.0;1044.0;696.0;1156.0;1060.0;1056.0;348.0;348.0;696.0;1244.0;960.0;1044.0 2 77.0389:[C](=[C])[C]C([C])=[C];83.0485:[C]([C])=[C]C([C])=O;95.0496:C([C])(=[C]C([C])=O)[C];95.0864:[C](=[C])[C]C([C])([C])[C];105.0706:[C](=[C][C][C])[C]C([C])=[C];107.085:[C](=[C][C][C])[C]C([C])=[C];123.0805:[C]1=[C]C([C]C([C])([C])[C]1)=O;133.101:[C](=[C])[C](C([C])=[C])C([C])([C])[C];135.08:[C]1=[C]C([C]C([C])([C])[C]1[C])=O;138.0671:[C](=[C][C]([C])[O])[C][C]=[C][C]=O;151.0744:[C](=[C][C]([C])[O])[C]C([C])=[C][C]=O;153.089:[C](=[C][C]([C])[O])[C]C([C])=[C][C]=O;179.1072:[C](=[C][C][O])[C]1[C]=[C]C([C]C1([C])[C])=O;183.1495:[C](=[C][C]([C])[O])[C]C([C])([C])[C]C([C])=O;193.123:[C](=[C][C]([C])[O])[C]1[C]=[C]C([C]C1([C])[C])=O;194.127:[C](=[C][C]([C])[O])[C]1[C]=[C]C([C]C1([C])[C])=O 208.14632988 CNP0167581 C13H20O2 77.0389:[C6H7-2H]+;83.0485:[C5H6O]+H+;95.0496:[C6H7O]+;95.0864:[C7H11]+;105.0706:[C8H10-H]+;107.085:[C8H10]+H+;123.0805:[C8H10O]+H+;133.101:[C10H15-2H]+;135.08:[C9H11O]+;138.0671:[C8H9O2]+H+;151.0744:[C9H12O2-H]+;153.089:[C9H12O2]+H+;179.1072:[C11H14O2]+H+;183.1495:[C11H17O2+H]+H+;193.123:[C12H17O2]+;194.127:[C12H17O2]+H+ UHFFFAOYSA MDCGEAGEQVMWPE 764.7632568237807 77.0389_199.8;83.0485_327.3;95.0496_344.5;95.0864_144.7;105.0706_158.5;107.085_213.6;123.0805_161.9;133.101_137.8;135.08_206.7;138.0671_217.0;151.0744_265.3;153.089_285.9;179.1072_244.6;183.1495_285.9;193.123_999.0;194.127_378.9 16 49 723 723_CNP0167581 0.9342566659740588 0.8425795242604086 InChI=1S/C13H20O2/c1-9-5-6-10-12(2,3)8-7-11(14)13(10,4)15-9/h7-10H,5-6H2,1-4H3 808.0;708.0;1144.0;796.0;1392.0;1392.0;696.0;696.0;348.0;348.0;1056.0;1044.0;1551.0;808.0;1056.0 2 83.0485:[C](=[C][C]=O)[C][C];95.0496:[C](=[C][C]=O)[C]([C])[C];95.0864:[C](=[C])C([C])([C])[C][C];99.0418:[C]([C])O[C]([C])[C]=O;123.0805:[C](=[C]C([C][C])=O)[C]([C])[C];127.0772:[C][C][C]([C])O[C]([C])[C]=O;133.101:[C]1=[C][C][C]([C])[C]([C])C1([C])[C];135.08:[C]1=[C]C([C]([C])[C]C1([C])[C])=O;138.0671:[C]1=[C]C(C([C])([C][C]1[C])[O])=O;151.0744:[C]1=[C]C(C([C])([C]C1([C])[C])[O])=O;153.089:[C]1=[C]C(C([C])([C]C1([C])[C])[O])=O;179.1072:[C]1[C][C]OC2([C])[C]1[C]([C])[C]=[C]C2=O;183.1495:[C]1[C][C]([C])OC([C])([C]1[C]([C])[C])[C]=O;193.123:[C]1[C][C]OC2([C])[C]1C([C])([C])[C]=[C]C2=O;194.127:[C]1[C][C]OC2([C])[C]1C([C])([C])[C]=[C]C2=O 208.14632988 CNP0361370 C13H20O2 83.0485:[C5H5O+H]+H+;95.0496:[C6H8O-H]+;95.0864:[C7H11]+;99.0418:[C5H7O2]+;123.0805:[C8H11O]+;127.0772:[C7H11O2]+;133.101:[C10H14-H]+;135.08:[C9H12O-H]+;138.0671:[C8H9O2]+H+;151.0744:[C9H12O2-H]+;153.089:[C9H12O2]+H+;179.1072:[C11H14O2]+H+;183.1495:[C11H18O2]+H+;193.123:[C12H17O2]+;194.127:[C12H17O2]+H+ UHFFFAOYSA VHXSDDGLWSACCZ 764.541924848953 83.0485_327.3;95.0496_344.5;95.0864_144.7;99.0418_137.8;123.0805_161.9;127.0772_210.1;133.101_137.8;135.08_206.7;138.0671_217.0;151.0744_265.3;153.089_285.9;179.1072_244.6;183.1495_285.9;193.123_999.0;194.127_378.9 15 49 723 723_CNP0361370 0.9131569767436599 0.8397039958091156 InChI=1S/C13H20O2/c1-5-10(14)15-12-9-7-6-8(2)11(12)13(9,3)4/h6,9,11-12H,5,7H2,1-4H3 1044.0;796.0;1256.0;1056.0;1392.0;348.0;1244.0;1060.0;1044.0;348.0;348.0;1420.0;1144.0;808.0;1044.0 2 95.0496:[C]1([C]C([C])([C])[C]1)[O];95.0864:[C]1([C])[C][C]C1([C])[C];99.0418:[C]([C])C(=O)O[C][C];105.0706:[C]1[C]=[C][C]C([C])([C])[C]1;107.085:[C]1[C]=[C][C]C([C])([C])[C]1;123.0805:[C]([C])[C]1[C]([C]C1([C])[C])[O];127.0772:[C]1([C]C([C])([C])[C]1)O[C]=O;135.08:[C]1[C]=[C][C]2[C]([C]1C2([C])[C])[O];138.0671:[C]1[C]=C([C])[C][C]([C]1)O[C]=O;151.0744:[C]1[C]=C([C])[C][C]([C]1)OC([C])=O;153.089:[C]([C])C(=O)O[C]1[C]C([C])([C])[C]1;179.1072:[C]1[C]=C([C])[C]2[C]([C]1C2([C])[C])O[C]=O;183.1495:[C]([C])C(=O)O[C]1[C]C([C])([C])[C]1[C][C];193.123:[C]1[C]=C([C])[C]2[C]([C]1C2([C])[C])OC([C])=O;194.127:[C]1[C]=C([C])[C]2[C]([C]1C2([C])[C])OC([C])=O 208.14632988 CNP0123041 C13H20O2 95.0496:[C6H9O-2H]+;95.0864:[C7H11]+;99.0418:[C5H7O2]+;105.0706:[C8H11-2H]+;107.085:[C8H11]+;123.0805:[C8H12O-H]+;127.0772:[C7H9O2+H]+H+;135.08:[C9H12O-H]+;138.0671:[C8H9O2]+H+;151.0744:[C9H11O2]+;153.089:[C9H14O2-H]+;179.1072:[C11H15O2]+;183.1495:[C11H17O2+H]+H+;193.123:[C12H17O2]+;194.127:[C12H17O2]+H+ UHFFFAOYSA IRFLZVJYCZYXNP 761.9327206209732 95.0496_344.5;95.0864_144.7;99.0418_137.8;105.0706_158.5;107.085_213.6;123.0805_161.9;127.0772_210.1;135.08_206.7;138.0671_217.0;151.0744_265.3;153.089_285.9;179.1072_244.6;183.1495_285.9;193.123_999.0;194.127_378.9 15 49 723 723_CNP0123041 0.8822627537219364 0.8383975193143096 InChI=1S/C13H20O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h5-6,11,15H,7-8H2,1-4H3 796.0;1244.0;696.0;1044.0;1144.0;1044.0;696.0;1244.0;1060.0;1044.0;348.0;348.0;696.0;1072.0;1044.0;1044.0 2 77.0389:[C](=[C])[C]=C([C])[C];83.0485:C([C])([C][C][O])=[C];95.0496:[C](=[C]C([C])=O)[C]=[C];95.0864:[C]([C])=[C]C([C])([C])[C];105.0706:[C](=[C])C(=[C][C])[C]([C])[C];107.085:[C](=[C])C(=[C][C])[C]([C])[C];123.0805:[C](=[C]C([C])=O)[C]=C([C])[C];133.101:C=1([C])[C][C][C]C([C])([C])C1[C];135.08:[C](=[C]C([C])=O)C(=[C])[C]([C])[C];138.0671:[C](=[C]C([C])=O)[C]=[C][C][C][O];151.0744:[C](=[C]C([C])=O)[C]=C([C])[C][C][O];153.089:[C](=[C]C([C])=O)[C]=C([C])[C][C][O];179.1072:[C](=[C][C]=O)C1=[C][C][C]([C]C1([C])[C])[O];183.1495:[C](=[C]C([C])=O)[C]C([C])([C])[C][C]([C])[O];193.123:[C](=[C]C([C])=O)C1=[C][C][C]([C]C1([C])[C])[O];194.127:[C](=[C]C([C])=O)C1=[C][C][C]([C]C1([C])[C])[O] 208.14632988 CNP0199089 C13H20O2 77.0389:[C6H7-2H]+;83.0485:[C5H7O]+;95.0496:[C6H5O+H]+H+;95.0864:[C7H11]+;105.0706:[C8H11-2H]+;107.085:[C8H11]+;123.0805:[C8H10O]+H+;133.101:[C10H14-H]+;135.08:[C9H11O]+;138.0671:[C8H9O2]+H+;151.0744:[C9H12O2-H]+;153.089:[C9H12O2]+H+;179.1072:[C11H14O2]+H+;183.1495:[C11H17O2+H]+H+;193.123:[C12H17O2]+;194.127:[C12H17O2]+H+ UHFFFAOYSA HFRZSVYKDDZRQY 760.7472466979204 77.0389_199.8;83.0485_327.3;95.0496_344.5;95.0864_144.7;105.0706_158.5;107.085_213.6;123.0805_161.9;133.101_137.8;135.08_206.7;138.0671_217.0;151.0744_265.3;153.089_285.9;179.1072_244.6;183.1495_285.9;193.123_999.0;194.127_378.9 16 49 723 723_CNP0199089 0.93551925581138 0.8374499505753698 InChI=1S/C13H20O2/c1-9(14)5-6-11-10(2)12(15)7-8-13(11,3)4/h5-6,9,14H,7-8H2,1-4H3 796.0;696.0;960.0;1044.0;1044.0;696.0;1244.0;1060.0;1044.0;348.0;348.0;696.0;1156.0;960.0;696.0 2 83.0485:[C][C]C([C][C])=O;95.0496:[C](=[C][C][O])[C]=[C][C];95.0864:[C]([C])=[C]C([C])([C])[C];105.0706:[C](=[C])C(=[C][C])[C]([C])[C];107.085:[C](=[C])C(=[C][C])[C]([C])[C];123.0805:[C]1[C]C([C]=[C]C1([C])[C])=O;133.101:[C](=[C][C][C])C(=[C][C])[C]([C])[C];135.08:[C]1[C]C([C]=C([C])C1([C])[C])=O;138.0671:[C](=[C][C]([C])[O])[C]=C([C])[C]=O;151.0744:[C](=[C][C]([C])[O])[C]=C([C])C([C])=O;153.089:[C](=[C][C]([C])[O])[C]=C([C])C([C])=O;179.1072:[C](=[C][C][O])C1=[C]C([C][C]C1([C])[C])=O;183.1495:[C](=[C][C]([C])[O])[C]C([C])([C])[C][C][C]=O;193.123:[C](=[C][C][O])C1=C([C])C([C][C]C1([C])[C])=O;194.127:[C](=[C][C][O])C1=C([C])C([C][C]C1([C])[C])=O 208.14632988 CNP0145961 C13H20O2 83.0485:[C5H7O]+;95.0496:[C6H7O]+;95.0864:[C7H11]+;105.0706:[C8H11-2H]+;107.085:[C8H11]+;123.0805:[C8H10O]+H+;133.101:[C10H14-H]+;135.08:[C9H11O]+;138.0671:[C8H10O2]+;151.0744:[C9H12O2-H]+;153.089:[C9H12O2]+H+;179.1072:[C11H14O2]+H+;183.1495:[C11H17O2+H]+H+;193.123:[C12H17O2]+;194.127:[C12H17O2]+H+ UHFFFAOYSA LWWWERIIOIAWQK 759.8874393957769 83.0485_327.3;95.0496_344.5;95.0864_144.7;105.0706_158.5;107.085_213.6;123.0805_161.9;133.101_137.8;135.08_206.7;138.0671_217.0;151.0744_265.3;153.089_285.9;179.1072_244.6;183.1495_285.9;193.123_999.0;194.127_378.9 15 49 723 723_CNP0145961 0.9219236595795434 0.8372160817070206 InChI=1S/C13H20O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h5-7,11-12,15H,8H2,1-4H3 796.0;1244.0;696.0;696.0;1244.0;1044.0;696.0;1539.0;1060.0;1156.0;348.0;348.0;696.0;1072.0;1156.0;1044.0 2 77.0389:[C](=[C])[C]C([C])=[C];83.0485:[C](=[C]C([C])=O)[C];95.0496:C([C])(=[C][C]([C])[O])[C];95.0864:[C](=[C])[C]C([C])([C])[C];105.0706:[C](=[C][C][C])[C]C([C])=[C];107.085:[C]([C])=[C][C][C][C]([C])[C];123.0805:[C](=[C]C([C])=O)[C]C([C])=[C];133.101:C1([C])=[C][C][C]C([C])([C])[C]1[C];135.08:[C](=[C]C([C])=O)[C]C([C])=[C][C];138.0671:[C](=[C]C([C])=O)[C][C]=[C][C][O];151.0744:[C](=[C]C([C])=O)[C]C([C])=[C][C][O];153.089:[C](=[C]C([C])=O)[C]C([C])=[C][C][O];179.1072:[C](=[C][C]=O)[C]1[C]=[C][C]([C]C1([C])[C])[O];183.1495:[C](=[C]C([C])=O)[C]C([C])([C])[C][C]([C])[O];193.123:[C](=[C]C([C])=O)[C]1[C]=[C][C]([C]C1([C])[C])[O];194.127:[C](=[C]C([C])=O)[C]1[C]=[C][C]([C]C1([C])[C])[O] 208.14632988 CNP0188717 C13H20O2 77.0389:[C6H7-2H]+;83.0485:[C5H6O]+H+;95.0496:[C6H9O-2H]+;95.0864:[C7H11]+;105.0706:[C8H10-H]+;107.085:[C8H12-H]+;123.0805:[C8H10O]+H+;133.101:[C10H14-H]+;135.08:[C9H9O+H]+H+;138.0671:[C8H9O2]+H+;151.0744:[C9H12O2-H]+;153.089:[C9H12O2]+H+;179.1072:[C11H14O2]+H+;183.1495:[C11H17O2+H]+H+;193.123:[C12H17O2]+;194.127:[C12H17O2]+H+ UHFFFAOYSA FDSNVAKZRJLMJN 759.6752308746561 77.0389_199.8;83.0485_327.3;95.0496_344.5;95.0864_144.7;105.0706_158.5;107.085_213.6;123.0805_161.9;133.101_137.8;135.08_206.7;138.0671_217.0;151.0744_265.3;153.089_285.9;179.1072_244.6;183.1495_285.9;193.123_999.0;194.127_378.9 16 49 723 723_CNP0188717 0.9270927709366407 0.8353022754784678 InChI=1S/C13H20O2/c1-12(2)7-8-9(12)4-5-13(3)11(15-13)6-10(8)14/h8-9,11H,4-7H2,1-3H3 796.0;796.0;696.0;1044.0;796.0;696.0;696.0;1144.0;1539.0;348.0;348.0;796.0;696.0;1244.0;1044.0 2 83.0485:[C]1([C])C([C])([C])O1;95.0496:[C]1([C][C]([C])[C]1)[C]=O;95.0864:[C]1[C]C([C])([C])[C]1[C];99.0418:[C]([C][C]1[C]([C])O1)=O;107.085:[C]1([C]C([C])([C])[C]1[C])[C];123.0805:[C]1([C]C([C])([C])[C]1[C])[C]=O;127.0772:[C]([C])C1([C])[C]([C][C]=O)O1;135.08:[C][C][C]1[C]([C][C]1[C])C([C])=O;138.0671:[C]1[C][C][C]C([C][C]2[C]1O2)=O;151.0744:[C]1[C][C][C]C([C][C]2C1([C])O2)=O;153.089:[C]1[C][C][C]C([C][C]2C1([C])O2)=O;179.1072:[C]1[C][C]2[C]([C][C]2)C([C][C]3C1([C])O3)=O;183.1495:[C]([C][C][C]([C])[C])C1([C])[C]([C][C]=O)O1;193.123:[C]1[C][C]2[C]([C][C]2[C])C([C][C]3C1([C])O3)=O;194.127:[C]1[C][C]2[C]([C][C]2[C])C([C][C]3C1([C])O3)=O 208.14632988 CNP0104239 C13H20O2 83.0485:[C5H8O-H]+;95.0496:[C6H7O]+;95.0864:[C7H12-H]+;99.0418:[C5H6O2]+H+;107.085:[C8H12-H]+;123.0805:[C8H12O-H]+;127.0772:[C7H10O2]+H+;135.08:[C9H13O-2H]+;138.0671:[C8H9O2]+H+;151.0744:[C9H12O2-H]+;153.089:[C9H12O2]+H+;179.1072:[C11H14O2]+H+;183.1495:[C11H17O2+H]+H+;193.123:[C12H17O2]+;194.127:[C12H17O2]+H+ UHFFFAOYSA NETQOOYQUZAJCL 757.938676572497 83.0485_327.3;95.0496_344.5;95.0864_144.7;99.0418_137.8;107.085_213.6;123.0805_161.9;127.0772_210.1;135.08_206.7;138.0671_217.0;151.0744_265.3;153.089_285.9;179.1072_244.6;183.1495_285.9;193.123_999.0;194.127_378.9 15 49 723 723_CNP0104239 0.8475760645206122 0.8347260568051301 InChI=1S/C13H20O2/c1-9(14)5-6-11-10(2)12(15)7-8-13(11,3)4/h5-6,12,15H,7-8H2,1-4H3 796.0;696.0;1044.0;1044.0;1044.0;696.0;1244.0;1060.0;1044.0;348.0;348.0;796.0;1072.0;1044.0;696.0 2 83.0485:C([C])(=[C])[C]([C])[O];95.0496:[C](=[C])[C]=C([C])[C][O];95.0864:[C]([C])=[C]C([C])([C])[C];105.0706:[C](=[C])C(=[C][C])[C]([C])[C];107.085:[C](=[C])C(=[C][C])[C]([C])[C];123.0805:[C]1[C][C]([C]=[C]C1([C])[C])[O];133.101:[C]1[C][C]C([C])=C([C])C1([C])[C];135.08:[C](=[C][C]=O)C(=[C][C])[C]([C])[C];138.0671:[C](=[C]C([C])=O)[C]=C([C])[C][O];151.0744:[C](=[C]C([C])=O)[C]=C([C])[C]([C])[O];153.089:[C](=[C]C([C])=O)[C]=C([C])[C]([C])[O];179.1072:[C](=[C][C]=O)C1=[C][C]([C][C]C1([C])[C])[O];183.1495:[C](=[C]C([C])=O)[C]C([C])([C])[C][C][C][O];193.123:[C](=[C][C]=O)C1=C([C])[C]([C][C]C1([C])[C])[O];194.127:[C](=[C][C]=O)C1=C([C])[C]([C][C]C1([C])[C])[O] 208.14632988 CNP0130362 C13H20O2 83.0485:[C5H7O]+;95.0496:[C6H7O]+;95.0864:[C7H11]+;105.0706:[C8H11-2H]+;107.085:[C8H11]+;123.0805:[C8H12O-H]+;133.101:[C10H14-H]+;135.08:[C9H11O]+;138.0671:[C8H10O2]+;151.0744:[C9H12O2-H]+;153.089:[C9H12O2]+H+;179.1072:[C11H14O2]+H+;183.1495:[C11H17O2+H]+H+;193.123:[C12H17O2]+;194.127:[C12H17O2]+H+ UHFFFAOYSA LICNQDPDQQOXCU 757.4158258255195 83.0485_327.3;95.0496_344.5;95.0864_144.7;105.0706_158.5;107.085_213.6;123.0805_161.9;133.101_137.8;135.08_206.7;138.0671_217.0;151.0744_265.3;153.089_285.9;179.1072_244.6;183.1495_285.9;193.123_999.0;194.127_378.9 15 49 723 723_CNP0130362 0.9246809852190965 0.8331854948097408 InChI=1S/C13H20O2/c1-9-8-10-13(15-10)11(2,3)6-5-7-12(13,4)14-9/h5,7,9-10H,6,8H2,1-4H3 796.0;696.0;1392.0;1856.0;1404.0;1404.0;696.0;696.0;348.0;348.0;1392.0;696.0;1528.0;1056.0;1044.0 2 83.0485:[C]([C])([C])[C]1[C]O1;95.0496:C([C])([C])([C])[C]1[C]O1;95.0864:[C]([C]=[C])C([C])([C])[C];99.0418:[C]([C])([C][C]1[C]O1)[O];123.0805:[C]([C]=[C])C([C])([C])[C]1[C]O1;127.0772:[C]1([C])[C][C]2[C]([C]([C])O1)O2;133.101:[C]1[C]=[C][C]([C])[C]([C])C1([C])[C];135.08:[C]1[C]=[C][C]([C])C2([C]O2)[C]1[C];138.0671:[C](=[C])C1([C])[C]2[C]([C][C]O1)O2;151.0744:[C](=[C])C1([C])[C]2[C]([C][C]([C])O1)O2;153.089:[C](=[C])C1([C])[C]2[C]([C][C]([C])O1)O2;179.1072:[C]1[C]=[C]C2([C])C3([C]([C][C]O2)O3)[C]1[C];183.1495:[C]1([C])[C][C]2C(C([C])([C])[C])([C]([C])O1)O2;193.123:[C]1[C]=[C]C2([C])C3([C]([C][C]O2)O3)C1([C])[C];194.127:[C]1[C]=[C]C2([C])C3([C]([C][C]O2)O3)C1([C])[C] 208.14632988 CNP0215079 C13H20O2 83.0485:[C5H7O]+;95.0496:[C6H9O-2H]+;95.0864:[C7H10]+H+;99.0418:[C5H7O2]+;123.0805:[C8H11O]+;127.0772:[C7H10O2]+H+;133.101:[C10H14-H]+;135.08:[C9H11O]+;138.0671:[C8H9O2]+H+;151.0744:[C9H12O2-H]+;153.089:[C9H12O2]+H+;179.1072:[C11H14O2]+H+;183.1495:[C11H18O2]+H+;193.123:[C12H17O2]+;194.127:[C12H17O2]+H+ UHFFFAOYSA WPEIOHUPCRPKNT 756.0179468130453 83.0485_327.3;95.0496_344.5;95.0864_144.7;99.0418_137.8;123.0805_161.9;127.0772_210.1;133.101_137.8;135.08_206.7;138.0671_217.0;151.0744_265.3;153.089_285.9;179.1072_244.6;183.1495_285.9;193.123_999.0;194.127_378.9 15 49 723 723_CNP0215079 0.8446432178074399 0.8321876825102169 InChI=1S/C13H20O2/c1-5-13(14)15-12-8-10(4)6-7-11(12)9(2)3/h1,9-12H,6-8H2,2-4H3 696.0;696.0;1256.0;808.0;1044.0;696.0;348.0;348.0;348.0;1439.0;1044.0;1539.0;696.0 2 83.0485:[C]([C])([C])[C][C][O];95.0864:[C]1[C][C]([C])[C][C][C]1;99.0418:[C]([C])[C][C]O[C]=O;123.0805:C(#[C])[C]O[C][C][C]([C])[C];127.0772:[C]([C])([C])[C]([C])[C]O[C]=O;135.08:C(#[C])[C]O[C][C]([C])[C]([C])[C];138.0671:C(#[C])C(=O)O[C][C][C]([C])[C];151.0744:C(#[C])C(=O)O[C]1[C][C][C][C][C]1;153.089:C(#[C])C(=O)O[C][C]([C])[C]([C])[C];179.1072:C(#[C])C(=O)O[C]1[C][C]([C])[C][C][C]1[C];183.1495:[C]1[C][C]([C])[C][C]([C]1[C]([C])[C])O[C]=O;193.123:C(#[C])C(=O)O[C]1[C][C]([C])[C][C][C]1[C][C];194.127:C(#[C])C(=O)O[C]1[C][C]([C])[C][C][C]1[C][C] 208.14632988 CNP0028008 C13H20O2 83.0485:[C5H9O-2H]+;95.0864:[C7H12-H]+;99.0418:[C5H7O2]+;123.0805:[C8H10O]+H+;127.0772:[C7H11O2]+;135.08:[C9H12O-H]+;138.0671:[C8H10O2]+;151.0744:[C9H10O2]+H+;153.089:[C9H12O2]+H+;179.1072:[C11H14O2]+H+;183.1495:[C11H19O2]+;193.123:[C12H17O2]+;194.127:[C12H17O2]+H+ UHFFFAOYSA YWLLXHWMXNPEPY 755.112549382713 83.0485_327.3;95.0864_144.7;99.0418_137.8;123.0805_161.9;127.0772_210.1;135.08_206.7;138.0671_217.0;151.0744_265.3;153.089_285.9;179.1072_244.6;183.1495_285.9;193.123_999.0;194.127_378.9 13 49 723 723_CNP0028008 0.8022931951647317 0.826956643828868 InChI=1S/C13H20O2/c1-10(2)6-5-7-11(3)13(10)9-8-12(4,14-11)15-13/h5,7H,6,8-9H2,1-4H3 796.0;696.0;1404.0;1504.0;1404.0;1404.0;696.0;696.0;1504.0;348.0;348.0;1504.0;696.0;1516.0;1044.0 2 83.0485:[C]1[C][C]([C])O[C]1;95.0496:[C](=[C])[C]([C])O[C][C];95.0864:[C]([C]=[C])C([C])([C])[C];99.0418:[C]1[C]C([C])([O])O[C]1;107.085:[C]([C]=[C])C([C])([C])[C][C];123.0805:[C](=[C])[C]([C])O[C]([C])[C][C];127.0772:[C]1[C]C2([C])O[C]([C])[C]1O2;135.08:[C](=[C])[C]([C])[C]1[C][C][C]([C])O1;138.0671:[C](=[C])[C]1[C]2[C][C]C([C])(O1)O2;151.0744:[C](=[C])C1([C])[C]2[C][C]C([C])(O1)O2;153.089:[C](=[C])C1([C])[C]2[C][C]C([C])(O1)O2;179.1072:[C]1[C]=[C]C2([C])C3([C][C]C([C])(O2)O3)[C]1;183.1495:[C]1[C]C2([C])O[C]([C])C1(C([C])([C])[C])O2;193.123:[C]1[C]=[C]C2([C])C3([C][C]C([C])(O2)O3)[C]1[C];194.127:[C]1[C]=[C]C2([C])C3([C][C]C([C])(O2)O3)[C]1[C] 208.14632988 CNP0269169 C13H20O2 83.0485:[C5H7O]+;95.0496:[C6H8O-H]+;95.0864:[C7H10]+H+;99.0418:[C5H7O2]+;107.085:[C8H12-H]+;123.0805:[C8H12O-H]+;127.0772:[C7H10O2]+H+;135.08:[C9H12O-H]+;138.0671:[C8H9O2]+H+;151.0744:[C9H12O2-H]+;153.089:[C9H12O2]+H+;179.1072:[C11H14O2]+H+;183.1495:[C11H18O2]+H+;193.123:[C12H17O2]+;194.127:[C12H17O2]+H+ UHFFFAOYSA QXHORPLJTIHQGR 750.3659963663573 83.0485_327.3;95.0496_344.5;95.0864_144.7;99.0418_137.8;107.085_213.6;123.0805_161.9;127.0772_210.1;135.08_206.7;138.0671_217.0;151.0744_265.3;153.089_285.9;179.1072_244.6;183.1495_285.9;193.123_999.0;194.127_378.9 15 49 723 723_CNP0269169 0.8304033958542915 0.8262368115882031 InChI=1S/C13H20O2/c1-5-15-11(14)9-8-13(4)7-6-10(9)12(13,2)3/h8,10H,5-7H2,1-4H3 1044.0;1044.0;1439.0;1044.0;696.0;360.0;1244.0;1144.0;1044.0;348.0;348.0;1156.0;1144.0;1056.0;1056.0 2 83.0485:[C]([C])O[C][C]=[C];95.0864:[C]1[C][C][C]([C])[C]1[C];99.0418:[C]([C])OC([C]=[C])=O;105.0706:[C]1=[C][C]([C])C([C])([C])[C]1;107.085:[C]1=[C][C]([C])C([C])([C])[C]1;123.0805:[C]1[C][C]C(=[C][C]1[C])[C]=O;127.0772:[C]([C])OC(C(=[C])[C][C])=O;135.08:C1(=[C][C]([C])C([C])([C])[C]1)[C]=O;138.0671:[C]1[C][C]C(=[C][C]1[C])C(=O)[O];151.0744:[C]1[C][C]C(=[C][C]1[C])C(=O)O[C];153.089:[C]([C])OC([C]=[C][C]([C])[C][C])=O;179.1072:[C]1[C][C]2C(=[C]C1([C])C2([C])[C])C(=O)[O];183.1495:[C]([C])OC(C(=[C])[C]([C][C])[C]([C])[C])=O;193.123:[C]1[C][C]2C(=[C]C1([C])C2([C])[C])C(=O)O[C];194.127:[C]1[C][C]2C(=[C]C1([C])C2([C])[C])C(=O)O[C] 208.14632988 CNP0352084 C13H20O2 83.0485:[C5H6O]+H+;95.0864:[C7H11]+;99.0418:[C5H6O2]+H+;105.0706:[C8H11-2H]+;107.085:[C8H11]+;123.0805:[C8H9O+H]+H+;127.0772:[C7H9O2+H]+H+;135.08:[C9H11O]+;138.0671:[C8H9O2]+H+;151.0744:[C9H11O2]+;153.089:[C9H13O2]+;179.1072:[C11H15O2]+;183.1495:[C11H17O2+H]+H+;193.123:[C12H17O2]+;194.127:[C12H17O2]+H+ UHFFFAOYSA NHDHCHLKPRUOLN 749.7128331799751 83.0485_327.3;95.0864_144.7;99.0418_137.8;105.0706_158.5;107.085_213.6;123.0805_161.9;127.0772_210.1;135.08_206.7;138.0671_217.0;151.0744_265.3;153.089_285.9;179.1072_244.6;183.1495_285.9;193.123_999.0;194.127_378.9 15 49 723 723_CNP0352084 0.9328750273772427 0.8253579899685931 InChI=1S/C13H20O2/c1-9-5-8-12(15)13(3,4)11(9)7-6-10(2)14/h6-7,12,15H,5,8H2,1-4H3 1044.0;1244.0;960.0;1060.0;1144.0;1044.0;696.0;1244.0;1060.0;1044.0;348.0;348.0;696.0;1072.0;796.0;1308.0 2 77.0389:[C](=[C])[C]=C([C])[C];83.0485:[C](=[C]C([C])=O)[C];95.0496:[C](=[C]C([C])=O)[C]=[C];95.0864:C([C])([C])=[C][C]([C])[C];105.0706:[C](=[C])C(=[C][C])[C]([C])[C];107.085:[C](=[C])C(=[C][C])[C]([C])[C];123.0805:[C](=[C]C([C])=O)[C]=C([C])[C];133.101:[C]1[C]C([C])=C([C])C([C])([C])[C]1;135.08:[C](=[C]C([C])=O)[C]=C([C])[C][C];138.0671:[C](=[C][C]=O)[C]C([C])([C])[C][O];151.0744:[C](=[C]C([C])=O)[C]=[C][C][C][C][O];153.089:[C](=[C]C([C])=O)[C]C([C])([C])[C][O];179.1072:[C](=[C][C]=O)C1=[C][C][C][C](C1([C])[C])[O];183.1495:[C](=[C]C([C])=O)[C]C([C])([C])[C]([C][C])[O];193.123:[C](=[C]C([C])=O)C1=[C][C][C][C](C1([C])[C])[O];194.127:[C](=[C]C([C])=O)C1=[C][C][C][C](C1([C])[C])[O] 208.14632988 CNP0140238 C13H20O2 77.0389:[C6H7-2H]+;83.0485:[C5H5O+H]+H+;95.0496:[C6H5O+H]+H+;95.0864:[C7H11]+;105.0706:[C8H11-2H]+;107.085:[C8H11]+;123.0805:[C8H10O]+H+;133.101:[C10H14-H]+;135.08:[C9H12O-H]+;138.0671:[C8H10O2]+;151.0744:[C9H11O2]+;153.089:[C9H13O2]+;179.1072:[C11H14O2]+H+;183.1495:[C11H17O2+H]+H+;193.123:[C12H17O2]+;194.127:[C12H17O2]+H+ UHFFFAOYSA LXYKLYXWNYMBKQ 748.9154058116264 77.0389_199.8;83.0485_327.3;95.0496_344.5;95.0864_144.7;105.0706_158.5;107.085_213.6;123.0805_161.9;133.101_137.8;135.08_206.7;138.0671_217.0;151.0744_265.3;153.089_285.9;179.1072_244.6;183.1495_285.9;193.123_999.0;194.127_378.9 16 49 723 723_CNP0140238 0.9248146643680639 0.8246814637349283 InChI=1S/C13H20O2/c1-9(2)12(6-5-11(4)14)13-7-10(3)8-15-13/h7-9,12H,5-6H2,1-4H3 696.0;448.0;896.0;696.0;1703.0;696.0;1324.0;1803.0;348.0;348.0;696.0;1672.0;2034.0;796.0;1572.0 2 83.0485:c1([C])[c][c]o[c]1;95.0496:c1([C])[c]c([C])o[c]1;95.0864:[C]([C])([C])[C]([C])[c][c];107.085:[C]([C])([C])[C][c][c][c][C];123.0805:[C]([C])[C]c1[c]c([C])[c]o1;127.0772:[C]([C]C([C])=O)[C][c]o[c];133.101:[C]([C])([C])[C]([C])[c][c]c([C])[c];135.08:[C]([C])[C]([C])c1[c]c([C])[c]o1;138.0671:[C]([C]C([C])=O)[C]c([c])o[c];151.0744:[C]([C]C([C])=O)[C]c1[c][c][c]o1;153.089:[C]([C]C([C])=O)[C]c1[c][c][c]o1;179.1072:[C]([C]C([C])=O)[C]([C])c1[c]c([C])[c]o1;183.1495:[C]([C]C([C])=O)[C]([C]([C])[C])c([c])o[c];193.123:[C]([C]C([C])=O)[C]([C][C])c1[c]c([C])[c]o1;194.127:[C]([C]C([C])=O)[C]([C][C])c1[c]c([C])[c]o1 208.14632988 CNP0173706 C13H20O2 83.0485:[C5H5O+H]+H+;95.0496:[C6H6O]+H+;95.0864:[C7H11]+;107.085:[C8H12-H]+;123.0805:[C8H10O]+H+;127.0772:[C7H9O2+H]+H+;133.101:[C10H15-2H]+;135.08:[C9H12O-H]+;138.0671:[C8H10O2]+;151.0744:[C9H10O2]+H+;153.089:[C9H10O2+2H]+H+;179.1072:[C11H14O2]+H+;183.1495:[C11H17O2+H]+H+;193.123:[C12H17O2]+;194.127:[C12H17O2]+H+ UHFFFAOYSA NCBKUTILUODENZ 748.3015377386384 83.0485_327.3;95.0496_344.5;95.0864_144.7;107.085_213.6;123.0805_161.9;127.0772_210.1;133.101_137.8;135.08_206.7;138.0671_217.0;151.0744_265.3;153.089_285.9;179.1072_244.6;183.1495_285.9;193.123_999.0;194.127_378.9 15 49 723 723_CNP0173706 0.7591033534141228 0.8225248210587708 InChI=1S/C13H20O2/c1-9(14)5-6-11-10(2)12(15)7-8-13(11,3)4/h5-8H2,1-4H3 796.0;696.0;960.0;1044.0;1044.0;696.0;1060.0;1244.0;348.0;348.0;696.0;1291.0;796.0;696.0 2 83.0485:[C][C]C([C][C])=O;95.0496:C([C])(=[C][C])C([C])=O;95.0864:[C]([C])=C([C])[C]([C])[C];107.085:[C]([C])=C([C])C([C])([C])[C];123.0805:[C]1[C]C([C]=[C]C1([C])[C])=O;133.101:[C]1[C][C]C([C])=C([C])C1([C])[C];135.08:[C]1[C]C([C]=C([C])C1([C])[C])=O;138.0671:[C]([C]C([C])=O)[C]=C([C])[C]=O;151.0744:[C]([C]C([C])=O)[C]=C([C])C([C])=O;153.089:[C]([C]C([C])=O)[C]=C([C])C([C])=O;179.1072:[C]([C][C]=O)C1=[C]C([C][C]C1([C])[C])=O;183.1495:[C]([C]C([C])=O)[C]C([C])([C])[C][C][C]=O;193.123:[C]([C][C]=O)C1=C([C])C([C][C]C1([C])[C])=O;194.127:[C]([C][C]=O)C1=C([C])C([C][C]C1([C])[C])=O 208.14632988 CNP0347534 C13H20O2 83.0485:[C5H7O]+;95.0496:[C6H7O]+;95.0864:[C7H11]+;107.085:[C8H13-2H]+;123.0805:[C8H10O]+H+;133.101:[C10H15-2H]+;135.08:[C9H12O-H]+;138.0671:[C8H10O2]+;151.0744:[C9H12O2-H]+;153.089:[C9H12O2]+H+;179.1072:[C11H14O2]+H+;183.1495:[C11H17O2+H]+H+;193.123:[C12H17O2]+;194.127:[C12H17O2]+H+ UHFFFAOYSA QUHPCHDTFDSTTL 746.3446378907717 83.0485_327.3;95.0496_344.5;95.0864_144.7;107.085_213.6;123.0805_161.9;133.101_137.8;135.08_206.7;138.0671_217.0;151.0744_265.3;153.089_285.9;179.1072_244.6;183.1495_285.9;193.123_999.0;194.127_378.9 14 49 723 723_CNP0347534 0.8938971283833262 0.8218269425554308 InChI=1S/C13H20O2/c1-8(2)11-4-3-9-5-10(6-14)13(11)12(9)7-15/h5-6,8-9,11-13,15H,3-4,7H2,1-2H3 796.0;696.0;1408.0;1044.0;1856.0;1656.0;696.0;1308.0;348.0;348.0;1044.0;1492.0;1244.0;796.0;696.0 2 83.0485:[C]([C])([C])[C][C][O];95.0496:[C]1[C]=[C][C][C]1[C][O];95.0864:[C]([C][C])[C][C]([C])[C];99.0418:[C]([C]=O)[C][C][C][O];123.0805:[C][C][C]1[C]=[C][C][C]1[C][O];127.0772:[C]([C])([C]=[C][C]=O)[C][C][O];133.101:[C]1[C][C][C]=[C][C][C]1[C]([C])[C];135.08:[C]1[C][C]2[C]=[C][C]([C]1)[C]2[C][O];138.0671:[C]1([C])[C]=C([C]=O)[C][C]1[C][O];151.0744:[C][C][C]1[C]=C([C]=O)[C][C]1[C][O];153.089:[C][C][C]1[C]=C([C]=O)[C][C]1[C][O];179.1072:[C]1[C][C]2[C]=C([C]=O)[C]([C]1[C])[C]2[C][O];183.1495:[C]([C])[C]([C]([C])[C])[C]([C][C]=O)[C][C][O];193.123:[C]1[C][C]2[C]=C([C]=O)[C]([C]1[C][C])[C]2[C][O];194.127:[C]1[C][C]2[C]=C([C]=O)[C]([C]1[C][C])[C]2[C][O] 208.14632988 CNP0138974 C13H20O2 83.0485:[C5H8O-H]+;95.0496:[C6H7O]+;95.0864:[C7H13-2H]+;99.0418:[C5H6O2]+H+;123.0805:[C8H11O]+;127.0772:[C7H9O2+H]+H+;133.101:[C10H15-2H]+;135.08:[C9H12O-H]+;138.0671:[C8H10O2]+;151.0744:[C9H12O2-H]+;153.089:[C9H12O2]+H+;179.1072:[C11H14O2]+H+;183.1495:[C11H18O2]+H+;193.123:[C12H17O2]+;194.127:[C12H17O2]+H+ UHFFFAOYSA AHRZQDHJIUYION 745.7113951416998 83.0485_327.3;95.0496_344.5;95.0864_144.7;99.0418_137.8;123.0805_161.9;127.0772_210.1;133.101_137.8;135.08_206.7;138.0671_217.0;151.0744_265.3;153.089_285.9;179.1072_244.6;183.1495_285.9;193.123_999.0;194.127_378.9 15 49 723 723_CNP0138974 0.9396929581553756 0.8184418751175453 InChI=1S/C13H20O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h7,12H,5-6,8H2,1-4H3 796.0;696.0;696.0;1044.0;1044.0;696.0;1060.0;1244.0;348.0;348.0;696.0;1291.0;796.0;1044.0 2 83.0485:[C]([C])=[C]C([C])=O;95.0496:C([C])(=[C][C]=O)[C][C];95.0864:C([C])(=[C])[C][C]([C])[C];107.085:C([C])(=[C])[C]([C])[C]([C])[C];123.0805:[C]1=[C]C([C]C([C])([C])[C]1)=O;133.101:C1([C])=[C][C][C]C([C])([C])[C]1[C];135.08:[C]1=[C]C([C]C([C])([C])[C]1[C])=O;138.0671:[C]([C]C([C])=O)[C][C]=[C][C]=O;151.0744:[C]([C]C([C])=O)[C]C([C])=[C][C]=O;153.089:[C]([C]C([C])=O)[C]C([C])=[C][C]=O;179.1072:[C]([C][C]=O)[C]1[C]=[C]C([C]C1([C])[C])=O;183.1495:[C]([C]C([C])=O)[C]C([C])([C])[C]C([C])=O;193.123:[C]([C]C([C])=O)[C]1[C]=[C]C([C]C1([C])[C])=O;194.127:[C]([C]C([C])=O)[C]1[C]=[C]C([C]C1([C])[C])=O 208.14632988 CNP0205660 C13H20O2 83.0485:[C5H6O]+H+;95.0496:[C6H7O]+;95.0864:[C7H11]+;107.085:[C8H13-2H]+;123.0805:[C8H10O]+H+;133.101:[C10H15-2H]+;135.08:[C9H12O-H]+;138.0671:[C8H9O2]+H+;151.0744:[C9H12O2-H]+;153.089:[C9H12O2]+H+;179.1072:[C11H14O2]+H+;183.1495:[C11H17O2+H]+H+;193.123:[C12H17O2]+;194.127:[C12H17O2]+H+ UHFFFAOYSA GSTVTHMQXVKNQF 742.6398441483664 83.0485_327.3;95.0496_344.5;95.0864_144.7;107.085_213.6;123.0805_161.9;133.101_137.8;135.08_206.7;138.0671_217.0;151.0744_265.3;153.089_285.9;179.1072_244.6;183.1495_285.9;193.123_999.0;194.127_378.9 14 49 723 723_CNP0205660 0.9128871688572916 0.8150382921074771 InChI=1S/C13H20O2/c1-11(2)6-4-5-10-9-14-12(3)7-8-13(10,11)15-12/h5H,4,6-9H2,1-3H3 796.0;696.0;1404.0;1504.0;1392.0;1404.0;696.0;1060.0;1404.0;348.0;348.0;1404.0;1060.0;1516.0;696.0 2 83.0485:[C](=[C])[C]O[C][C];95.0496:[C](=[C])[C]O[C]([C])[C];95.0864:[C]([C][C][C]([C])[C])=[C];99.0418:[C](=[C])[C]O[C]([C])[O];107.085:[C]([C])C([C])([C])[C][C]=[C];123.0805:[C]([C])C([C])([C])[C]([C]=[C])[O];127.0772:[C]1[C]C2([C])O[C][C][C]1O2;135.08:[C]([C])=C([C])[C]1[C][C][C]([C])O1;138.0671:[C]1[C]C2([C])O[C]C(=[C])[C]1O2;151.0744:[C]([C])=C1[C]OC2([C])[C][C][C]1O2;153.089:[C]([C])=C1[C]OC2([C])[C][C][C]1O2;179.1072:[C]=1[C][C][C]C23[C][C]C([C])(O[C]C12)O3;183.1495:[C]1[C]C2([C])O[C][C]C1(C([C])([C])[C])O2;193.123:[C]=1[C][C][C]([C])C23[C][C]C([C])(O[C]C12)O3;194.127:[C]=1[C][C][C]([C])C23[C][C]C([C])(O[C]C12)O3 208.14632988 CNP0156797 C13H20O2 83.0485:[C5H6O]+H+;95.0496:[C6H8O-H]+;95.0864:[C7H11]+;99.0418:[C5H6O2]+H+;107.085:[C8H11]+;123.0805:[C8H11O]+;127.0772:[C7H9O2+H]+H+;135.08:[C9H12O-H]+;138.0671:[C8H10O2]+;151.0744:[C9H12O2-H]+;153.089:[C9H12O2]+H+;179.1072:[C11H14O2]+H+;183.1495:[C11H17O2+H]+H+;193.123:[C12H17O2]+;194.127:[C12H17O2]+H+ UHFFFAOYSA AKKNWGRLXKHQDH 739.5514924486442 83.0485_327.3;95.0496_344.5;95.0864_144.7;99.0418_137.8;107.085_213.6;123.0805_161.9;127.0772_210.1;135.08_206.7;138.0671_217.0;151.0744_265.3;153.089_285.9;179.1072_244.6;183.1495_285.9;193.123_999.0;194.127_378.9 15 49 723 723_CNP0156797 0.8267208235147098 0.8135521730228745 InChI=1S/C13H20O2/c1-13(2)10-4-3-9(7-10)11(13)8-12-14-5-6-15-12/h8-10,12H,3-7H2,1-2H3 1492.0;1392.0;1416.0;1516.0;1044.0;696.0;696.0;1160.0;960.0;1492.0;348.0;348.0;1416.0;1144.0;1068.0;1516.0;1392.0 2 83.0485:[C]([C])O[C][C]=[C];95.0496:[C](=[C][C][O])[C]([C])[C];95.0864:[C]1[C][C][C][C]1[C][C];99.0418:[C]1[C]O[C]([C]=[C])O1;105.0706:[C]1[C][C]2[C][C]1[C]([C])[C]2;107.085:[C]1[C][C]2[C][C]1[C]([C])[C]2;123.0805:[C]1[C][C]([C][C]1)[C]=[C][C][O];127.0772:[C]1[C]O[C]([C]=[C][C][C])O1;133.101:[C]1[C][C]2[C][C]1[C]([C])C2=[C][C];135.08:[C]1[C][C]C([C])([C])C1=[C][C][O];138.0671:[C]1[C]O[C]([C]=[C][C][C][C])O1;151.0744:[C]1[C]O[C]([C]=[C][C][C][C][C])O1;153.089:[C]1[C]O[C]([C]=C([C])[C]([C])[C])O1;179.1072:[C]1[C][C]2[C][C]1[C]C2=[C][C]3O[C][C]O3;183.1495:[C]([C])([C])C([C])([C])[C]=[C][C](O[C])O[C];193.123:[C]1[C][C]2[C][C]1[C]([C])C2=[C][C]3O[C][C]O3;194.127:[C]1[C][C]2[C][C]1[C]([C])C2=[C][C]3O[C][C]O3 208.14632988 CNP0068469 C13H20O2 83.0485:[C5H6O]+H+;95.0496:[C6H8O-H]+;95.0864:[C7H11]+;99.0418:[C5H6O2]+H+;105.0706:[C8H11-2H]+;107.085:[C8H11]+;123.0805:[C8H10O]+H+;127.0772:[C7H9O2+H]+H+;133.101:[C10H13]+;135.08:[C9H12O-H]+;138.0671:[C8H10O2]+;151.0744:[C9H12O2-H]+;153.089:[C9H13O2]+;179.1072:[C11H14O2]+H+;183.1495:[C11H17O2+H]+H+;193.123:[C12H17O2]+;194.127:[C12H17O2]+H+ UHFFFAOYSA YUBWRTQDLRVKLJ 738.2030139812922 83.0485_327.3;95.0496_344.5;95.0864_144.7;99.0418_137.8;105.0706_158.5;107.085_213.6;123.0805_161.9;127.0772_210.1;133.101_137.8;135.08_206.7;138.0671_217.0;151.0744_265.3;153.089_285.9;179.1072_244.6;183.1495_285.9;193.123_999.0;194.127_378.9 17 49 723 723_CNP0068469 0.8147069035543291 0.8100361396638881 InChI=1S/C13H20O2/c1-8(2)11-5-4-9(3)12-6-10(14)7-13(11,12)15/h6,8-9,11,15H,4-5,7H2,1-3H3 696.0;696.0;1492.0;1044.0;1244.0;696.0;1508.0;348.0;348.0;1044.0;1044.0;1520.0;1056.0;696.0 2 83.0485:[C]([C])[C]=[C][C]=O;95.0496:[C]([C])([C])[C]=[C][C]=O;95.0864:[C]([C][C][C])[C][C][C];123.0805:[C]1[C][C]([C])C(=[C])[C]([C]1)[O];127.0772:[C]([C])([C])[C][C]([C][C]=O)[O];133.101:[C]1[C][C]([C])[C][C][C]1[C]([C])[C];135.08:[C]([C])([C])[C][C]1[C]C([C]=[C]1)=O;138.0671:[C]([C])([C])C1=[C]C([C][C]1[O])=O;151.0744:[C]1[C][C]C2=[C]C([C]C2([C]1)[O])=O;153.089:[C]([C])([C])[C]C1([C]C([C]=[C]1)=O)[O];179.1072:[C]1[C][C]([C])C2=[C]C([C]C2([C]1[C])[O])=O;183.1495:[C]1[C][C]([C])[C]C([C][C]=O)([C]1[C][C])[O];193.123:[C]1[C][C]([C])C2=[C]C([C]C2([C]1[C][C])[O])=O;194.127:[C]1[C][C]([C])C2=[C]C([C]C2([C]1[C][C])[O])=O 208.14632988 CNP0365023 C13H20O2 83.0485:[C5H5O+H]+H+;95.0496:[C6H7O]+;95.0864:[C7H13-2H]+;123.0805:[C8H11O]+;127.0772:[C7H11O2]+;133.101:[C10H15-2H]+;135.08:[C9H10O]+H+;138.0671:[C8H10O2]+;151.0744:[C9H10O2]+H+;153.089:[C9H12O2]+H+;179.1072:[C11H14O2]+H+;183.1495:[C11H16O2+2H]+H+;193.123:[C12H17O2]+;194.127:[C12H17O2]+H+ UHFFFAOYSA XGWAKSLJEAVSMI 735.0126268015513 83.0485_327.3;95.0496_344.5;95.0864_144.7;123.0805_161.9;127.0772_210.1;133.101_137.8;135.08_206.7;138.0671_217.0;151.0744_265.3;153.089_285.9;179.1072_244.6;183.1495_285.9;193.123_999.0;194.127_378.9 14 49 723 723_CNP0365023 0.9507657963899238 0.8087032689736052 InChI=1S/C13H20O2/c1-9-7-11(14)8-12(3,4)13(9)6-5-10(2)15-13/h7,10H,5-6,8H2,1-4H3 796.0;696.0;696.0;1408.0;1404.0;696.0;1060.0;1504.0;348.0;348.0;796.0;1551.0;808.0;1044.0 2 83.0485:[C]([C])=[C]C([C])=O;95.0496:[C]1[C][C]([C])O[C]1[C];95.0864:C([C])(=[C])[C][C]([C])[C];107.085:C([C])(=[C])[C]C([C])([C])[C];123.0805:[C]1[C][C]([C])O[C]1C([C])=[C];133.101:C1([C])=[C][C][C]C([C])([C])[C]1[C];135.08:C1([C])=[C]C([C]C([C])([C])[C]1)=O;138.0671:[C]1[C][C]([C])O[C]1[C]=[C][C]=O;151.0744:[C]1[C][C]([C])O[C]1C([C])=[C][C]=O;153.089:[C]1[C][C]([C])O[C]1C([C])=[C][C]=O;179.1072:[C]1[C][C]OC12[C]=[C]C([C]C2([C])[C])=O;183.1495:[C]1[C][C]([C])O[C]1C([C])([C])[C]C([C])=O;193.123:[C]1[C][C]([C])OC12[C]=[C]C([C]C2([C])[C])=O;194.127:[C]1[C][C]([C])OC12[C]=[C]C([C]C2([C])[C])=O 208.14632988 CNP0282323 C13H20O2 83.0485:[C5H6O]+H+;95.0496:[C6H8O-H]+;95.0864:[C7H10]+H+;107.085:[C8H12-H]+;123.0805:[C8H12O-H]+;133.101:[C10H14-H]+;135.08:[C9H12O-H]+;138.0671:[C8H9O2]+H+;151.0744:[C9H12O2-H]+;153.089:[C9H12O2]+H+;179.1072:[C11H14O2]+H+;183.1495:[C11H17O2+H]+H+;193.123:[C12H17O2]+;194.127:[C12H17O2]+H+ UHFFFAOYSA AXQMCYYCOKLZPP 733.8032032471182 83.0485_327.3;95.0496_344.5;95.0864_144.7;107.085_213.6;123.0805_161.9;133.101_137.8;135.08_206.7;138.0671_217.0;151.0744_265.3;153.089_285.9;179.1072_244.6;183.1495_285.9;193.123_999.0;194.127_378.9 14 49 723 723_CNP0282323 0.9109624594102422 0.8062861052700177 InChI=1S/C9H16N6/c1-2-8-9(13-6(10)12-8)4-3-5-15(9)7(11)14-8/h2-5H2,1H3,(H2,11,14)(H3,10,12,13) 1001.0;1263.0;958.0;1306.0;1306.0;348.0;710.0;348.0;1306.0;348.0;958.0;1058.0;1001.0 2 70.0653:[C]([C][C])[C][N];83.0485:[C]([C])[N]C(=[N])[N];95.0496:[C]([C])N([C]=[N])[C][C];114.0911:[C]([C])[C]([N]C(=[N])[N])[N];123.0805:[C]1[C][C]N2C(=[N])[N][C][C]12;135.08:[C]1[C][C]N2C(=[N])[N][C]([C])[C]12;138.0671:[C]12[C]([N]C(=[N])[N]1)[N]C(=[N])[N]2;151.0744:C12([C])[C]([N]C(=[N])[N]1)[N]C(=[N])[N]2;153.089:[C]1[C][C]N2C(=[N])[N][C](C12[N])[N];179.1072:[C]1[C][C]N2C(=[N])[N][C]3C12[N]C(=[N])[N]3;183.1495:[C]([C])C1(C2([C][C][C]N2C(=[N])[N]1)[N])[N];193.123:[C]1[C][C]N2C(=[N])[N]C3([C])C12[N]C(=[N])[N]3;194.127:[C]1[C][C]N2C(=[N])[N]C3([C])C12[N]C(=[N])[N]3 208.143644512 CNP0434770 C9H16N6 70.0653:[C4H7N]+H+;83.0485:[C3H5N3]+;95.0496:[C5H7N2]+;114.0911:[C4H9N4]+H+;123.0805:[C6H8N3]+H+;135.08:[C7H10N3-H]+;138.0671:[C4H5N6]+H+;151.0744:[C5H7N6]+;153.089:[C6H10N5]+H+;179.1072:[C7H11N6]+;183.1495:[C8H15N5+H]+H+;193.123:[C8H13N6]+;194.127:[C8H13N6]+H+ UHFFFAOYSA UXVCMBXACNBHPH 731.6099111750873 70.0653_344.5;83.0485_327.3;95.0496_344.5;114.0911_158.5;123.0805_161.9;135.08_206.7;138.0671_217.0;151.0744_265.3;153.089_285.9;179.1072_244.6;183.1495_285.9;193.123_999.0;194.127_378.9 13 49 723 723_CNP0434770 0.7411956683998369 0.8053078725344975 InChI=1S/C13H20O2/c1-9(2)11-7-8-13(4,15-11)12-6-5-10(3)14-12/h5-6,9,11H,7-8H2,1-4H3 696.0;448.0;708.0;1156.0;1932.0;696.0;1224.0;348.0;348.0;708.0;1803.0;808.0;708.0 2 83.0485:[c]1[c]c([C])o[c]1;95.0496:[c]1[c][c]oc1[C][C];99.0418:[c]([C])o[c][C]([C])[O];123.0805:[c]1[c]c([C])oc1[C]([C])[C];127.0772:[C]1[C][C]OC1([C])c([c])o;135.08:[c]1[c]c([C])oc1[C]([C])[C][C];138.0671:[c]1[c]c([C])oc1C([C])([C])[O];151.0744:[c]1[c][c]oc1C2([C])[C][C][C]O2;153.089:[c]1[c]c([C])oc1C([C])([C][C])[O];179.1072:[c]1[c]c([C])oc1C2([C])[C][C][C]([C])O2;183.1495:[C]1[C][C]([C]([C])[C])OC1([C])[c]o[c][C];193.123:[c]1[c]c([C])oc1C2([C])[C][C][C]([C][C])O2;194.127:[c]1[c]c([C])oc1C2([C])[C][C][C]([C][C])O2 208.14632988 CNP0359289 C13H20O2 83.0485:[C5H5O+H]+H+;95.0496:[C6H5O+H]+H+;99.0418:[C5H6O2]+H+;123.0805:[C8H10O]+H+;127.0772:[C7H9O2+H]+H+;135.08:[C9H12O-H]+;138.0671:[C8H10O2]+;151.0744:[C9H10O2]+H+;153.089:[C9H12O2]+H+;179.1072:[C11H14O2]+H+;183.1495:[C11H18O2]+H+;193.123:[C12H17O2]+;194.127:[C12H17O2]+H+ UHFFFAOYSA OTCYDBRXABTHJM 730.7222798987145 83.0485_327.3;95.0496_344.5;99.0418_137.8;123.0805_161.9;127.0772_210.1;135.08_206.7;138.0671_217.0;151.0744_265.3;153.089_285.9;179.1072_244.6;183.1495_285.9;193.123_999.0;194.127_378.9 13 49 723 723_CNP0359289 0.7527841798273083 0.80133373648919 InChI=1S/C13H20O2/c1-11(2)6-5-7-12(3)8(11)9(14)13(4)10(12)15-13/h8,10H,5-7H2,1-4H3 796.0;696.0;1392.0;1492.0;1492.0;696.0;1144.0;1244.0;348.0;348.0;1416.0;1404.0;1244.0;696.0 2 83.0485:[C]([C][C]([C])[C])=O;95.0496:[C]([C])[C]([C])[C][C]=O;99.0418:C([C])(C1([C])[C]O1)=O;107.085:[C]1[C][C][C]([C])[C][C]1[C];123.0805:C1([C]C([C])([C])[C][C]1[C])=O;127.0772:C([C][C]([C])[C])([C]([C])[O])=O;135.08:[C]1[C][C][C]([C])[C]([C]=O)[C]1[C];138.0671:C1([C]C([C])([C])[C]2C1([C])O2)=O;151.0744:[C]([C])C1([C])[C]C(C2([C])[C]1O2)=O;153.089:[C]([C])C1([C])[C]C(C2([C])[C]1O2)=O;179.1072:[C]1[C][C]C2([C])[C](C(C3([C])[C]2O3)=O)[C]1;183.1495:[C]([C][C])C([C])([C])[C]C(C1([C])[C]O1)=O;193.123:[C]1[C][C]C2([C])[C](C(C3([C])[C]2O3)=O)[C]1[C];194.127:[C]1[C][C]C2([C])[C](C(C3([C])[C]2O3)=O)[C]1[C] 208.14632988 CNP0343774 C13H20O2 83.0485:[C5H7O]+;95.0496:[C6H8O-H]+;99.0418:[C5H5O2+H]+H+;107.085:[C8H13-2H]+;123.0805:[C8H10O]+H+;127.0772:[C7H10O2]+H+;135.08:[C9H13O-2H]+;138.0671:[C8H10O2]+;151.0744:[C9H12O2-H]+;153.089:[C9H12O2]+H+;179.1072:[C11H14O2]+H+;183.1495:[C11H17O2+H]+H+;193.123:[C12H17O2]+;194.127:[C12H17O2]+H+ UHFFFAOYSA ZXSSUMLXDZDERL 727.1162183529418 83.0485_327.3;95.0496_344.5;99.0418_137.8;107.085_213.6;123.0805_161.9;127.0772_210.1;135.08_206.7;138.0671_217.0;151.0744_265.3;153.089_285.9;179.1072_244.6;183.1495_285.9;193.123_999.0;194.127_378.9 14 49 723 723_CNP0343774 0.8136464420807267 0.7998847259813474 InChI=1S/C13H20O2/c1-8(2)11-5-4-9(3)13(15)7-10(14)6-12(11)13/h6,8-9,11,15H,4-5,7H2,1-3H3 696.0;696.0;1592.0;1244.0;1392.0;696.0;1508.0;348.0;348.0;1044.0;1044.0;1520.0;1056.0;696.0 2 83.0485:[C][C][C]([C])[C][O];95.0864:[C]([C][C][C])[C][C][C];99.0418:[C]([C])[C]([C][C]=O)[O];123.0805:[C]1[C][C]([C])[C](C(=[C])[C]1)[O];127.0772:[C][C][C]([C])[C]([C][C]=O)[O];133.101:[C]1[C][C]([C])[C][C][C]1[C]([C])[C];135.08:[C][C][C]([C])[C]1[C]C([C]=[C]1)=O;138.0671:[C]([C])([C])C1([C]C([C]=[C]1)=O)[O];151.0744:[C]1[C][C]C2([C]C([C]=C2[C]1)=O)[O];153.089:[C][C][C]([C])C1([C]C([C]=[C]1)=O)[O];179.1072:[C]1[C][C]([C])C2([C]C([C]=C2[C]1[C])=O)[O];183.1495:[C]1[C][C]([C])C([C][C]=O)([C][C]1[C][C])[O];193.123:[C]1[C][C]([C])C2([C]C([C]=C2[C]1[C][C])=O)[O];194.127:[C]1[C][C]([C])C2([C]C([C]=C2[C]1[C][C])=O)[O] 208.14632988 CNP0184417 C13H20O2 83.0485:[C5H9O-2H]+;95.0864:[C7H13-2H]+;99.0418:[C5H7O2]+;123.0805:[C8H11O]+;127.0772:[C7H11O2]+;133.101:[C10H15-2H]+;135.08:[C9H10O]+H+;138.0671:[C8H10O2]+;151.0744:[C9H10O2]+H+;153.089:[C9H12O2]+H+;179.1072:[C11H14O2]+H+;183.1495:[C11H16O2+2H]+H+;193.123:[C12H17O2]+;194.127:[C12H17O2]+H+ UHFFFAOYSA LSRLIQNNCDCOJG 725.8014115591678 83.0485_327.3;95.0864_144.7;99.0418_137.8;123.0805_161.9;127.0772_210.1;133.101_137.8;135.08_206.7;138.0671_217.0;151.0744_265.3;153.089_285.9;179.1072_244.6;183.1495_285.9;193.123_999.0;194.127_378.9 14 49 723 723_CNP0184417 0.946093327467448 0.7939359314278597 InChI=1S/C13H20O2/c1-10(2)6-5-9(14)12(4)11(3)7-8-13(10,12)15-11/h5-8H2,1-4H3 796.0;696.0;1044.0;1044.0;1416.0;1404.0;696.0;1404.0;348.0;348.0;1416.0;1404.0;1244.0;696.0 2 83.0485:[C]([C][C]=O)[C][C];95.0496:[C]1[C][C]2[C]([C])[C]1O2;95.0864:[C]1[C][C]([C])[C]([C])[C]1;99.0418:[C]([C])([C]([C])[C]=O)[O];123.0805:[C]1[C][C]([C])C([C])([C]=O)[C]1;127.0772:C([C])([C]([C])C([C])([C])[O])=O;135.08:[C]1[C]C2([C])[C]([C])C1([C][C])O2;138.0671:[C]1[C]C2([C])C([C])([C]=O)[C]1O2;151.0744:[C]1[C]C2([C])C([C])(C([C])=O)[C]1O2;153.089:[C]1[C]C2([C])C([C])(C([C])=O)[C]1O2;179.1072:[C]1[C]C(C2([C])C3([C])[C][C]C2([C]1)O3)=O;183.1495:[C]([C]C([C]([C])C([C])([C])[O])=O)[C]([C])[C];193.123:[C]1[C]C(C2([C])C3([C])[C][C]C2([C]1[C])O3)=O;194.127:[C]1[C]C(C2([C])C3([C])[C][C]C2([C]1[C])O3)=O 208.14632988 CNP0340681 C13H20O2 83.0485:[C5H7O]+;95.0496:[C6H7O]+;95.0864:[C7H10]+H+;99.0418:[C5H6O2]+H+;123.0805:[C8H10O]+H+;127.0772:[C7H10O2]+H+;135.08:[C9H13O-2H]+;138.0671:[C8H10O2]+;151.0744:[C9H12O2-H]+;153.089:[C9H12O2]+H+;179.1072:[C11H14O2]+H+;183.1495:[C11H18O2]+H+;193.123:[C12H17O2]+;194.127:[C12H17O2]+H+ UHFFFAOYSA ISABMWNDKIGJCM 720.403579416918 83.0485_327.3;95.0496_344.5;95.0864_144.7;99.0418_137.8;123.0805_161.9;127.0772_210.1;135.08_206.7;138.0671_217.0;151.0744_265.3;153.089_285.9;179.1072_244.6;183.1495_285.9;193.123_999.0;194.127_378.9 14 49 723 723_CNP0340681 0.8233804934040593 0.7904786150353179 InChI=1S/C13H20O2/c1-9(2)12-5-6-13(4,15-12)11-7-10(3)14-8-11/h7-9,12H,5-6H2,1-4H3 696.0;448.0;708.0;708.0;1156.0;1803.0;808.0;696.0;708.0;1455.0;348.0;348.0 2 83.0485:c1([C])[c][c][c]o1;95.0496:[c]1[c]c([c]o1)[C][C];123.0805:c1([C])[c]c([c]o1)[C]([C])[C];127.0772:[C]1[C][C]OC1([C])[c][c]o;135.08:[C]([C])[C]([C])c1[c]c([C])o[c]1;138.0671:c1([C])[c]c([c]o1)C([C])([C])[O];151.0744:[C]1[C][C]OC1([C])c2[c][c]o[c]2;153.089:[C]([C])C([C])(c1[c]c([C])o[c]1)[O];179.1072:[C]1[C][C]([C])OC1([C])c2[c]c([C])o[c]2;183.1495:[C]1[C][C]([C]([C])[C])OC1([C])c([c])[c]o;193.123:[C]1[C][C]([C][C])OC1([C])c2[c]c([C])o[c]2;194.127:[C]1[C][C]([C][C])OC1([C])c2[c]c([C])o[c]2 208.14632988 CNP0174253 C13H20O2 83.0485:[C5H5O+H]+H+;95.0496:[C6H5O+H]+H+;123.0805:[C8H10O]+H+;127.0772:[C7H9O2+H]+H+;135.08:[C9H12O-H]+;138.0671:[C8H10O2]+;151.0744:[C9H10O2]+H+;153.089:[C9H12O2]+H+;179.1072:[C11H14O2]+H+;183.1495:[C11H17O2+H]+H+;193.123:[C12H17O2]+;194.127:[C12H17O2]+H+ UHFFFAOYSA YMGVCVXPMGCDBS 717.2664709856564 83.0485_327.3;95.0496_344.5;123.0805_161.9;127.0772_210.1;135.08_206.7;138.0671_217.0;151.0744_265.3;153.089_285.9;179.1072_244.6;183.1495_285.9;193.123_999.0;194.127_378.9 12 49 723 723_CNP0174253 0.7438532477075599 0.7885895343522565 InChI=1S/C13H20O2/c1-10(2)8-13(15)9-11(3)6-5-7-12(4)14/h6,8H,5,7,9H2,1-4H3 960.0;348.0;348.0;796.0;1091.0;696.0;1291.0;348.0;348.0;696.0;1291.0;796.0;696.0 2 83.0485:C([C])([C])=[C][C]=O;95.0496:[C]([C])=C([C])[C][C]=O;95.0864:[C]([C][C][C][C])=[C][C];107.085:[C]([C][C][C][C])=C([C])[C];123.0805:[C]([C])=[C]C([C]C([C])=[C])=O;133.101:[C]([C])=C([C])[C][C][C]=C([C])[C];135.08:[C]([C])=C([C])[C]C([C]=[C][C])=O;138.0671:[C]([C][C]C([C])=O)=[C][C][C]=O;151.0744:[C]([C][C]C([C])=O)=[C][C]C([C])=O;153.089:[C]([C][C]C([C])=O)=C([C])[C][C]=O;179.1072:[C]([C][C]C([C])=O)=C([C])[C]C([C]=[C])=O;193.123:[C]([C][C]C([C])=O)=C([C])[C]C([C]=[C][C])=O;194.127:[C]([C][C]C([C])=O)=C([C])[C]C([C]=[C][C])=O 208.14632988 CNP0179349 C13H20O2 83.0485:[C5H7O]+;95.0496:[C6H8O-H]+;95.0864:[C7H11]+;107.085:[C8H13-2H]+;123.0805:[C8H10O]+H+;133.101:[C10H15-2H]+;135.08:[C9H12O-H]+;138.0671:[C8H10O2]+;151.0744:[C9H11O2]+;153.089:[C9H13O2]+;179.1072:[C11H14O2]+H+;193.123:[C12H17O2]+;194.127:[C12H17O2]+H+ UHFFFAOYSA NUIWGACHQJGHHS 715.552352211063 83.0485_327.3;95.0496_344.5;95.0864_144.7;107.085_213.6;123.0805_161.9;133.101_137.8;135.08_206.7;138.0671_217.0;151.0744_265.3;153.089_285.9;179.1072_244.6;193.123_999.0;194.127_378.9 13 49 723 723_CNP0179349 0.822468583076012 0.7860831119155559 InChI=1S/C13H20O2/c1-8-10-7-9-5-4-6-12(8,2)11(9)13(10,14)15-3/h9-11,14H,1,4-7H2,2-3H3 1044.0;1144.0;1392.0;1392.0;708.0;1492.0;696.0;1392.0;348.0;348.0;1392.0;1044.0;1056.0;1492.0 2 95.0864:[C]([C])[C]([C])[C][C][C];99.0418:[C](=[C])[C][C]([O])O[C];105.0706:C1(=[C])[C][C][C][C][C]1[C];107.085:C1(=[C])[C][C][C][C][C]1[C];127.0772:[C]1([C])[C][C]C([C]1)([O])O[C];133.101:[C]1[C][C][C]2C(=[C])[C][C][C]1[C]2;135.08:C1(=[C])[C]2[C][C][C]([C]1[C])[C]2[O];138.0671:[C](=[C])[C]1[C][C][C]C1([O])O[C];151.0744:C1(=[C])[C]2[C][C][C]([C]1)C2([O])O[C];153.089:C1(=[C])[C]2[C][C][C]([C]1)C2([O])O[C];179.1072:[C]1[C][C][C]2C(=[C])[C]3[C][C]1[C]2C3([O])[O];183.1495:[C]1[C][C][C]([C])[C]2[C]1[C][C]C2([O])O[C];193.123:[C]1[C][C][C]2C(=[C])[C]3[C][C]1[C]2C3([O])O[C];194.127:[C]1[C][C][C]2C(=[C])[C]3[C][C]1[C]2C3([O])O[C] 208.14632988 CNP0095832 C13H20O2 95.0864:[C7H11]+;99.0418:[C5H7O2]+;105.0706:[C8H10-H]+;107.085:[C8H10]+H+;127.0772:[C7H11O2]+;133.101:[C10H13]+;135.08:[C9H10O]+H+;138.0671:[C8H11O2-H]+;151.0744:[C9H11O2]+;153.089:[C9H11O2+H]+H+;179.1072:[C11H14O2]+H+;183.1495:[C11H18O2]+H+;193.123:[C12H17O2]+;194.127:[C12H17O2]+H+ UHFFFAOYSA KVDNDRKELNLBLO 713.278068325608 95.0864_144.7;99.0418_137.8;105.0706_158.5;107.085_213.6;127.0772_210.1;133.101_137.8;135.08_206.7;138.0671_217.0;151.0744_265.3;153.089_285.9;179.1072_244.6;183.1495_285.9;193.123_999.0;194.127_378.9 14 49 723 723_CNP0095832 0.8057303779762767 0.7857283562782285 InChI=1S/C13H20O2/c1-9-7-11(14)8-12(3,4)13(9)6-5-10(2)15-13/h5,9H,6-8H2,1-4H3 796.0;696.0;696.0;1044.0;1416.0;696.0;1060.0;1516.0;348.0;348.0;796.0;1244.0;1044.0 2 83.0485:[C]1[C]=C([C])O[C]1;95.0496:[C]1[C]=C([C])O[C]1[C];95.0864:[C]([C]=[C][C])[C][C][C];107.085:[C]([C]=[C][C])[C][C]([C])[C];123.0805:[C]1[C]=C([C])O[C]1[C]([C])[C];135.08:[C]1[C]=C([C])OC1([C])[C]([C])[C];138.0671:[C]1[C]=C([C])O[C]1[C][C][C]=O;151.0744:[C]1[C]=C([C])O[C]1[C]([C])[C][C]=O;153.089:[C]1[C]=C([C])O[C]1[C]([C])[C][C]=O;179.1072:[C]1[C]=[C]OC12[C][C]C([C]C2([C])[C])=O;183.1495:[C]1([C])[C]C([C]C([C])([C])[C]1O[C][C])=O;193.123:[C]1[C]=C([C])OC12[C][C]C([C]C2([C])[C])=O;194.127:[C]1[C]=C([C])OC12[C][C]C([C]C2([C])[C])=O 208.14632988 CNP0003420 C13H20O2 83.0485:[C5H6O]+H+;95.0496:[C6H7O]+;95.0864:[C7H10]+H+;107.085:[C8H12-H]+;123.0805:[C8H12O-H]+;135.08:[C9H13O-2H]+;138.0671:[C8H9O2]+H+;151.0744:[C9H12O2-H]+;153.089:[C9H12O2]+H+;179.1072:[C11H14O2]+H+;183.1495:[C11H17O2+H]+H+;193.123:[C12H17O2]+;194.127:[C12H17O2]+H+ UHFFFAOYSA VPOZXWNCEHPJQK 712.9561692644465 83.0485_327.3;95.0496_344.5;95.0864_144.7;107.085_213.6;123.0805_161.9;135.08_206.7;138.0671_217.0;151.0744_265.3;153.089_285.9;179.1072_244.6;183.1495_285.9;193.123_999.0;194.127_378.9 13 49 723 723_CNP0003420 0.8498007126062843 0.7836795489181391 InChI=1S/C13H20O2/c1-8-12(15)5-4-11-6-10(9(2)14)7-13(8,11)3/h7-8,11-12,15H,4-6H2,1-3H3 1592.0;1244.0;696.0;1044.0;1392.0;1144.0;696.0;1244.0;1144.0;1044.0;348.0;348.0;696.0;1244.0;796.0 2 77.0389:[C]=1[C][C][C]([C])[C]1;83.0485:C([C])(C([C])=[C])=O;95.0496:C([C])(C([C][C])=[C])=O;95.0864:[C]=1[C][C]([C])[C]([C])[C]1;105.0706:[C]([C])C1([C])[C]=[C][C][C]1;107.085:[C]([C])C1([C])[C]=[C][C][C]1;123.0805:C([C])(C=1[C][C][C]([C])[C]1)=O;133.101:[C][C][C]1[C][C]=[C]C1([C])[C][C];135.08:C([C])(C=1[C][C]([C])[C]([C])[C]1)=O;151.0744:[C]([C])([C][O])[C]([C])[C]=[C]C([C])=O;153.089:[C]([C][C][C]C(=[C])C([C])=O)[C][O];179.1072:[C]1[C][C]2[C]C(=[C]C2([C])[C][C]1[O])[C]=O;183.1495:[C]([C])[C]([C]([C])[C]([C])[C]=[C]C([C])=O)[O];193.123:[C]1[C][C]2[C]C(=[C]C2([C])[C][C]1[O])C([C])=O;194.127:[C]1[C][C]2[C]C(=[C]C2([C])[C][C]1[O])C([C])=O 208.14632988 CNP0293084 C13H20O2 77.0389:[C6H7-2H]+;83.0485:[C5H6O]+H+;95.0496:[C6H7O]+;95.0864:[C7H9+H]+H+;105.0706:[C8H11-2H]+;107.085:[C8H11]+;123.0805:[C8H10O]+H+;133.101:[C10H15-2H]+;135.08:[C9H12O-H]+;151.0744:[C9H13O2-2H]+;153.089:[C9H13O2]+;179.1072:[C11H14O2]+H+;183.1495:[C11H17O2+H]+H+;193.123:[C12H17O2]+;194.127:[C12H17O2]+H+ UHFFFAOYSA GBUDXEBRIWMUIF 711.0971172965004 77.0389_199.8;83.0485_327.3;95.0496_344.5;95.0864_144.7;105.0706_158.5;107.085_213.6;123.0805_161.9;133.101_137.8;135.08_206.7;151.0744_265.3;153.089_285.9;179.1072_244.6;183.1495_285.9;193.123_999.0;194.127_378.9 15 49 723 723_CNP0293084 0.9393262475668283 0.770724311330597 InChI=1S/C13H20O2/c1-10(14)6-9-13-11(2,3)7-5-8-12(13,4)15-13/h6,9H,5,7-8H2,1-4H3 796.0;696.0;1044.0;796.0;1044.0;1504.0;1160.0;696.0;696.0;1156.0;348.0;348.0 2 83.0485:[C]([C])C1([C])[C]O1;95.0496:[C](=[C])[C]1C([C])([C])O1;99.0418:[C](=[C]C([C])=O)[C][O];123.0805:[C]1[C][C]C2([C])[C]([C]1[C])O2;135.08:[C]1[C][C]C2([C])C([C])([C]1[C])O2;138.0671:[C](=[C]C([C])=O)[C]1C([C])([C])O1;151.0744:[C]([C])C1([C])[C]([C]=[C]C([C])=O)O1;153.089:[C]([C])C1([C])[C]([C]=[C]C([C])=O)O1;179.1072:[C]1[C][C]C2([C])C([C]=[C][C]=O)([C]1[C])O2;183.1495:[C]([C][C])C([C])([C])[C]([C]=[C]C([C])=O)[O];193.123:[C]1[C][C]C2([C])C([C]=[C][C]=O)(C1([C])[C])O2;194.127:[C]1[C][C]C2([C])C([C]=[C][C]=O)(C1([C])[C])O2 208.14632988 CNP0197012 C13H20O2 83.0485:[C5H7O]+;95.0496:[C6H7O]+;99.0418:[C5H5O2+H]+H+;123.0805:[C8H12O-H]+;135.08:[C9H13O-2H]+;138.0671:[C8H10O2]+;151.0744:[C9H12O2-H]+;153.089:[C9H12O2]+H+;179.1072:[C11H14O2]+H+;183.1495:[C11H17O2+H]+H+;193.123:[C12H17O2]+;194.127:[C12H17O2]+H+ UHFFFAOYSA ZTJZJYUGOJYHCU 699.3417612774361 83.0485_327.3;95.0496_344.5;99.0418_137.8;123.0805_161.9;135.08_206.7;138.0671_217.0;151.0744_265.3;153.089_285.9;179.1072_244.6;183.1495_285.9;193.123_999.0;194.127_378.9 12 49 723 723_CNP0197012 0.8608267025040552 0.7515545490181311 InChI=1S/C13H20O2/c1-9-10-5-6-11(12(10)15-3)13(9,2)7-4-8-14/h8,10-12H,1,4-7H2,2-3H3 796.0;1592.0;1044.0;1256.0;708.0;1244.0;696.0;1044.0;348.0;348.0;796.0;708.0;796.0 2 83.0485:[C]([C][C]=O)[C][C];95.0496:[C]([C][C]=O)[C][C]=[C];95.0864:[C]1[C][C]([C]=[C])[C][C]1;105.0706:[C]1[C][C]C(=[C])[C]([C])[C]1;107.085:[C]1[C][C]C(=[C])[C]([C])[C]1;123.0805:[C]1[C][C]([C]=[C])[C]([C]1)O[C];133.101:[C]1[C][C]2C(=[C])C([C])([C])[C]1[C]2;135.08:[C]1[C][C]2C(=[C])[C][C]1[C]2O[C];153.089:[C]([C][C]=O)[C]([C])[C]([C])[C]O[C];179.1072:[C]1[C][C]2C(=[C])[C]([C][C][C]=O)[C]1[C]2[O];183.1495:[C]1[C][C][C]([C]1[C]([C])[C][C][C]=O)O[C];193.123:[C]1[C][C]2C(=[C])[C]([C][C][C]=O)[C]1[C]2O[C];194.127:[C]1[C][C]2C(=[C])[C]([C][C][C]=O)[C]1[C]2O[C] 208.14632988 CNP0089552 C13H20O2 83.0485:[C5H8O-H]+;95.0496:[C6H7O]+;95.0864:[C7H8+2H]+H+;105.0706:[C8H11-2H]+;107.085:[C8H11]+;123.0805:[C8H12O-H]+;133.101:[C10H13]+;135.08:[C9H12O-H]+;153.089:[C9H15O2-2H]+;179.1072:[C11H14O2]+H+;183.1495:[C11H18O2]+H+;193.123:[C12H17O2]+;194.127:[C12H17O2]+H+ UHFFFAOYSA JWXGUOJEQFYZNG 681.947454205787 83.0485_327.3;95.0496_344.5;95.0864_144.7;105.0706_158.5;107.085_213.6;123.0805_161.9;133.101_137.8;135.08_206.7;153.089_285.9;179.1072_244.6;183.1495_285.9;193.123_999.0;194.127_378.9 13 49 723 723_CNP0089552 0.8400932940344185 0.743790673959682 InChI=1S/C13H20O2/c1-9-12-7-11(6-10(12)8-15)13(9,2)4-3-5-14/h5,10-12,15H,1,3-4,6-8H2,2H3 796.0;1592.0;1044.0;1144.0;960.0;1156.0;696.0;1044.0;348.0;348.0;796.0;696.0;796.0 2 83.0485:[C]([C][C]=O)[C][C];95.0496:[C]([C][C]=O)[C][C]=[C];95.0864:[C](=[C])[C]1[C][C][C][C]1;105.0706:[C](=[C])[C]1[C][C][C][C]1[C];107.085:C1(=[C])[C][C][C]C1([C])[C];123.0805:[C](=[C])[C]1[C][C][C][C]1[C][O];133.101:C1(=[C])[C]2[C][C]([C][C]2)C1([C])[C];135.08:C1(=[C])[C]2[C][C]([C][C]2[C][O])[C]1;153.089:[C]([C][C]=O)[C]([C])[C][C][C][C][O];179.1072:[C]([C][C]=O)[C]1[C][C]2[C][C]1[C][C]2[C][O];183.1495:[C]([C][C]=O)[C]([C])[C]1[C][C]([C][O])[C][C]1;193.123:[C]([C][C]=O)[C]1C(=[C])[C]2[C][C]1[C][C]2[C][O];194.127:[C]([C][C]=O)[C]1C(=[C])[C]2[C][C]1[C][C]2[C][O] 208.14632988 CNP0273182 C13H20O2 83.0485:[C5H8O-H]+;95.0496:[C6H7O]+;95.0864:[C7H9+H]+H+;105.0706:[C8H10-H]+;107.085:[C8H11]+;123.0805:[C8H12O-H]+;133.101:[C10H13]+;135.08:[C9H12O-H]+;153.089:[C9H15O2-2H]+;179.1072:[C11H15O2]+;183.1495:[C11H18O2]+H+;193.123:[C12H17O2]+;194.127:[C12H17O2]+H+ UHFFFAOYSA NWUPGTXURLYYPJ 674.9026497563984 83.0485_327.3;95.0496_344.5;95.0864_144.7;105.0706_158.5;107.085_213.6;123.0805_161.9;133.101_137.8;135.08_206.7;153.089_285.9;179.1072_244.6;183.1495_285.9;193.123_999.0;194.127_378.9 13 49 723 723_CNP0273182 0.8318029617276036 0.7356803765482247 InChI=1S/C13H20O2/c1-9-7-13(3,4)8-11(12(9)15)6-5-10(2)14/h5-6,9,11H,7-8H2,1-4H3 796.0;696.0;696.0;796.0;796.0;1044.0;1160.0;696.0;696.0;1244.0;348.0;348.0 2 83.0485:[C](=[C]C([C])=O)[C];95.0496:[C](=[C]C([C])=O)[C][C];95.0864:[C](=[C])[C][C][C]([C])[C];107.085:[C](=[C])[C][C]C([C])([C])[C];123.0805:[C]1[C]C([C])([C])[C][C]C1=O;135.08:[C]1[C]C([C])([C])[C][C]([C])C1=O;138.0671:[C](=[C]C([C])=O)[C]C([C][C])=O;151.0744:[C](=[C]C([C])=O)[C]([C])C([C][C])=O;153.089:[C](=[C]C([C])=O)[C]([C])C([C][C])=O;179.1072:[C](=[C][C]=O)[C]1[C]C([C])([C])[C][C]C1=O;193.123:[C](=[C]C([C])=O)[C]1[C]C([C])([C])[C][C]C1=O;194.127:[C](=[C]C([C])=O)[C]1[C]C([C])([C])[C][C]C1=O 208.14632988 CNP0278462 C13H20O2 83.0485:[C5H6O]+H+;95.0496:[C6H8O-H]+;95.0864:[C7H11]+;107.085:[C8H13-2H]+;123.0805:[C8H12O-H]+;135.08:[C9H13O-2H]+;138.0671:[C8H10O2]+;151.0744:[C9H12O2-H]+;153.089:[C9H12O2]+H+;179.1072:[C11H14O2]+H+;193.123:[C12H17O2]+;194.127:[C12H17O2]+H+ UHFFFAOYSA JWDKMWGLQKDKBL 667.5435077223028 83.0485_327.3;95.0496_344.5;95.0864_144.7;107.085_213.6;123.0805_161.9;135.08_206.7;138.0671_217.0;151.0744_265.3;153.089_285.9;179.1072_244.6;193.123_999.0;194.127_378.9 12 49 723 723_CNP0278462 0.8437433719178954 0.7258921864117651 InChI=1S/C13H20O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h5-6,9,12H,7-8H2,1-4H3 796.0;696.0;696.0;796.0;1044.0;1044.0;1160.0;696.0;1044.0;1244.0;348.0;348.0 2 83.0485:[C](=[C]C([C])=O)[C];95.0496:[C](=[C]C([C])=O)[C][C];95.0864:[C](=[C])[C]C([C])([C])[C];107.085:[C](=[C])[C]([C][C])[C]([C])[C];123.0805:[C](=[C]C([C])=O)[C][C]([C])[C];135.08:[C]1[C]C([C]C([C])([C])[C]1[C])=O;138.0671:[C](=[C]C([C])=O)[C][C][C][C]=O;151.0744:[C](=[C]C([C])=O)[C][C]([C])[C][C]=O;153.089:[C](=[C]C([C])=O)[C][C]([C])[C][C]=O;179.1072:[C](=[C][C]=O)[C]1[C][C]C([C]C1([C])[C])=O;193.123:[C](=[C]C([C])=O)[C]1[C][C]C([C]C1([C])[C])=O;194.127:[C](=[C]C([C])=O)[C]1[C][C]C([C]C1([C])[C])=O 208.14632988 CNP0133015 C13H20O2 83.0485:[C5H6O]+H+;95.0496:[C6H7O]+;95.0864:[C7H11]+;107.085:[C8H13-2H]+;123.0805:[C8H12O-H]+;135.08:[C9H13O-2H]+;138.0671:[C8H9O2]+H+;151.0744:[C9H12O2-H]+;153.089:[C9H12O2]+H+;179.1072:[C11H14O2]+H+;193.123:[C12H17O2]+;194.127:[C12H17O2]+H+ UHFFFAOYSA LFINYQLDKKVZCA 658.6618751733928 83.0485_327.3;95.0496_344.5;95.0864_144.7;107.085_213.6;123.0805_161.9;135.08_206.7;138.0671_217.0;151.0744_265.3;153.089_285.9;179.1072_244.6;193.123_999.0;194.127_378.9 12 49 723 723_CNP0133015 0.8573965235885392 0.7141562857433845 InChI=1S/C13H20O2/c1-12(5-4-11(14)15-3)8-6-9-10(7-8)13(9,12)2/h8-10H,4-7H2,1-3H3 1244.0;1492.0;1056.0;696.0;1044.0;696.0;796.0;696.0;1144.0;348.0;348.0;1044.0;796.0 2 77.0389:[C]1[C][C]2[C]([C]1)[C]2;83.0485:[C]([C][C]=O)[C][C];95.0864:[C]1[C][C]2[C]([C]1)[C]2[C];99.0418:[C]([C]C(=O)O[C])[C];105.0706:[C]12[C][C]3[C]([C]1)C3([C])[C]2;107.085:[C]12[C][C]3[C]([C]1)C3([C])[C]2;127.0772:[C]([C]C(=O)O[C])[C]([C])[C];133.101:[C]([C])[C]1[C]2[C][C]3[C]([C]2)C31[C];153.089:[C]([C]C(=O)O[C])C([C])([C])[C][C];179.1072:[C]([C]C(=O)O[C])[C]1[C]2[C][C]3[C]([C]2)[C]31;183.1495:[C]([C]C(=O)O[C])[C]([C])C1([C])[C]([C])[C]1;193.123:[C]([C]C(=O)O[C])[C]1[C]2[C][C]3[C]([C]2)C31[C];194.127:[C]([C]C(=O)O[C])[C]1[C]2[C][C]3[C]([C]2)C31[C] 208.14632988 CNP0171293 C13H20O2 77.0389:[C6H7-2H]+;83.0485:[C5H6O]+H+;95.0864:[C7H10]+H+;99.0418:[C5H7O2]+;105.0706:[C8H10-H]+;107.085:[C8H10]+H+;127.0772:[C7H11O2]+;133.101:[C10H14-H]+;153.089:[C9H14O2-H]+;179.1072:[C11H14O2]+H+;183.1495:[C11H17O2+H]+H+;193.123:[C12H17O2]+;194.127:[C12H17O2]+H+ UHFFFAOYSA IAFZDECXSSLOPI 648.0129241503832 77.0389_199.8;83.0485_327.3;95.0864_144.7;99.0418_137.8;105.0706_158.5;107.085_213.6;127.0772_210.1;133.101_137.8;153.089_285.9;179.1072_244.6;183.1495_285.9;193.123_999.0;194.127_378.9 13 49 723 723_CNP0171293 0.7919147005874727 0.710344841463073 InChI=1S/C13H20O2/c1-10(2)13(8-6-12(4)15)7-5-11(3)9-14/h5-6,8-10,13H,7H2,1-4H3 696.0;348.0;896.0;696.0;796.0;796.0;796.0;696.0;1160.0;348.0;348.0 2 83.0485:[C][C]=C([C])[C]=O;95.0496:[C](=[C]C([C])=O)[C][C];95.0864:[C](=[C])[C]([C])[C]([C])[C];107.085:[C]([C])[C]([C]=[C])[C]([C])[C];123.0805:[C]([C]=C([C])[C]=O)[C][C]=[C];135.08:[C]([C]=[C][C])[C][C]=[C]C([C])=O;151.0744:[C]([C]=[C][C]=O)[C][C]=[C]C([C])=O;153.089:[C]([C]=[C][C]=O)[C][C]=[C]C([C])=O;179.1072:[C]([C]=C([C])[C]=O)[C]([C]=[C]C([C])=O)[C];193.123:[C]([C]=C([C])[C]=O)[C]([C]=[C]C([C])=O)[C][C];194.127:[C]([C]=C([C])[C]=O)[C]([C]=[C]C([C])=O)[C][C] 208.14632988 CNP0358295 C13H20O2 83.0485:[C5H7O]+;95.0496:[C6H8O-H]+;95.0864:[C7H12-H]+;107.085:[C8H13-2H]+;123.0805:[C8H10O]+H+;135.08:[C9H12O-H]+;151.0744:[C9H10O2]+H+;153.089:[C9H10O2+2H]+H+;179.1072:[C11H14O2]+H+;193.123:[C12H17O2]+;194.127:[C12H17O2]+H+ UHFFFAOYSA FPHKZXINTNYLBB 644.5544862669303 83.0485_327.3;95.0496_344.5;95.0864_144.7;107.085_213.6;123.0805_161.9;135.08_206.7;151.0744_265.3;153.089_285.9;179.1072_244.6;193.123_999.0;194.127_378.9 11 49 723 723_CNP0358295 0.770966312142363 0.6622119925322528 InChI=1S/C13H20O2/c14-12-9-4-3-6-11(12)13(15)7-2-1-5-10(13)8-9/h9-11,15H,1-8H2 796.0;696.0;1392.0;796.0;1056.0;1392.0;796.0;1492.0;796.0;696.0;1392.0;1392.0;1056.0;1392.0 2 83.0485:[C]([C])[C]([C])[C]=O;95.0496:[C]1[C][C][C]C([C]1)=O;95.0864:[C]1[C][C][C]([C])[C][C]1;99.0418:[C]([C])[C]([C][C]=O)[O];123.0805:[C]1[C][C][C]C([C]1[C][C])=O;127.0772:[C]([C])[C]([C]=O)[C]([C][C])[O];135.08:[C]1[C][C][C]2C([C]1[C][C][C]2)=O;138.0671:[C]1([C])[C][C][C]([C]([C])C1=O)[O];151.0744:[C]1[C][C][C]2C([C]1[C][C][C]2[O])=O;153.089:[C]1[C][C][C]2C([C]1[C][C][C]2[O])=O;179.1072:[C]1[C][C][C]2C([C]1[C][C]C2([C][C])[O])=O;183.1495:[C]([C])[C]([C])C([C][C])([C]([C][C])[C]=O)[O];193.123:[C]1[C][C][C]2C([C]1[C][C]([C])C2([C][C])[O])=O;194.127:[C]1[C][C][C]2C([C]1[C][C]([C])C2([C][C])[O])=O 208.14632988 CNP0362463 C13H20O2 83.0485:[C5H7O]+;95.0496:[C6H8O-H]+;95.0864:[C7H10]+H+;99.0418:[C5H6O2]+H+;123.0805:[C8H11O]+;127.0772:[C7H10O2]+H+;135.08:[C9H10O]+H+;138.0671:[C8H10O2]+;151.0744:[C9H12O2-H]+;153.089:[C9H12O2]+H+;179.1072:[C11H16O2-H]+;183.1495:[C11H17O2+H]+H+;193.123:[C12H18O2-H]+;194.127:[C12H18O2]+ UHFFFAOYSA PDLKQXJZJXLNBA 600.8795809191713 83.0485_327.3;95.0496_344.5;95.0864_144.7;99.0418_137.8;123.0805_161.9;127.0772_210.1;135.08_206.7;138.0671_217.0;151.0744_265.3;153.089_285.9;179.1072_244.6;183.1495_285.9;193.123_999.0;194.127_378.9 14 49 723 723_CNP0362463 0.7402365398305203 0.6518584630567168 InChI=1S/C13H20O2/c14-11-9-4-3-5-10(11)13-7-2-1-6-12(13,8-9)15-13/h9-11,14H,1-8H2 796.0;696.0;1392.0;796.0;1056.0;796.0;1404.0;796.0;696.0;1392.0;1404.0;1056.0;1392.0 2 83.0485:[C]([C])[C]1[C]([C])O1;95.0496:[C]1[C][C][C]2[C]([C]1)O2;95.0864:[C]1[C][C][C][C][C]1[C];123.0805:[C]([C])[C]1C([C][C])([C][C])O1;127.0772:[C]1[C][C][C]([C]([C]1)[O])[C][O];135.08:[C]1[C][C][C]2[C][C]1[C][C]3[C]2O3;138.0671:[C]1([C])[C][C]2[C]([C]([C])[C]1[O])O2;151.0744:[C]1[C][C][C]2[C]([C]1[C][C]3[C]2O3)[O];153.089:[C]1[C][C][C]2[C]([C]1[C][C]3[C]2O3)[O];179.1072:[C]1[C][C][C]2[C]([C]1[C][C]3C2([C][C])O3)[O];183.1495:[C]([C])[C][C]([C]1[C][C][C][C]([C])[C]1[O])[O];193.123:[C]1[C][C][C]2[C]([C]1[C]C3([C])C2([C][C])O3)[O];194.127:[C]1[C][C][C]2[C]([C]1[C]C3([C])C2([C][C])O3)[O] 208.14632988 CNP0370971 C13H20O2 83.0485:[C5H6O]+H+;95.0496:[C6H8O-H]+;95.0864:[C7H10]+H+;123.0805:[C8H11O]+;127.0772:[C7H10O2]+H+;135.08:[C9H10O]+H+;138.0671:[C8H10O2]+;151.0744:[C9H12O2-H]+;153.089:[C9H12O2]+H+;179.1072:[C11H16O2-H]+;183.1495:[C11H18O2]+H+;193.123:[C12H18O2-H]+;194.127:[C12H18O2]+ UHFFFAOYSA OCNPBDJCVJYMKL 591.4849693409291 83.0485_327.3;95.0496_344.5;95.0864_144.7;123.0805_161.9;127.0772_210.1;135.08_206.7;138.0671_217.0;151.0744_265.3;153.089_285.9;179.1072_244.6;183.1495_285.9;193.123_999.0;194.127_378.9 13 49 723 723_CNP0370971 0.70973819386059 1.0 InChI=1S/C18H20O5/c1-10(2)8-11(9-14(19)23-3)15-16(20)12-6-4-5-7-13(12)17(21)18(15)22/h4-7,10-11,22H,8-9H2,1-3H3 1408.0;1572.0;2120.0;448.0;448.0 2 95.0863:[C]([C])([C])[C][C]([C])[C];120.9806:[c]1[c]C([C]=C(C1=O)[O])=O;239.1264:[C]([C])([C])[C][C]([C]C(=O)O[C])[C]=C(C([c][c])=O)[O];261.0717:[c]1[c][c]c2c([c]1)C(C(=C([C][C]C(=O)O[C])C2=O)[O])=O;303.1096:[c]1[c][c]c2c([c]1)C(C(=C([C]([C][C][C])[C]C(=O)O[C])C2=O)[O])=O 316.13107374000003 CNP0404763 C18H20O5 95.0863:[C7H12-H]+;120.9806:[C6HO3]+;239.1264:[C13H16O4+2H]+H+;261.0717:[C14H11O5+H]+H+;303.1096:[C17H17O5+H]+H+ UHFFFAOYSA PUYKVAACYDFUCQ 271.0320582717444 95.0863_335.4;120.9806_371.1;239.1264_478.1;261.0717_449.6;303.1096_306.8 5 12 761 761_CNP0404763 1.0 0.9649949434489468 InChI=1S/C18H20O5/c1-9(2)6-16(21)23-18-13-7-12(11(5)19)14(20)8-15(13)22-17(18)10(3)4/h6-8,17-18,20H,3H2,1-2,4-5H3 2384.0;348.0;448.0 2 239.1264:C([C])([C])=[C]C(=O)O[C][C](C(=[C])[C])O[c][c][c][O];261.0717:C(=[C])([C])[C]1[C](c2[c]c(C([C])=O)c([c]c2O1)[O])O[C]=O;303.1096:[C]([C])=[C]C(=O)O[C]1c2[c]c(C([C])=O)c([c]c2O[C]1C(=[C])[C])[O] 316.13107374000003 CNP0156715 C18H20O5 239.1264:[C13H16O4+2H]+H+;261.0717:[C14H13O5]+;303.1096:[C17H17O5+H]+H+ UHFFFAOYSA REDXERMHTSALOL 261.5445657447936 239.1264_478.1;261.0717_449.6;303.1096_306.8 3 12 761 761_CNP0156715 0.9817453284684032 0.9649949434489468 InChI=1S/C18H20O5/c1-6-10(4)18(21)23-17-13-7-12(11(5)19)14(20)8-15(13)22-16(17)9(2)3/h6-8,16-17,20H,2H2,1,3-5H3 2384.0;348.0;448.0 2 239.1264:[C]([C])=C([C])C(=O)O[C][C](C(=[C])[C])O[c][c][c][O];261.0717:C(=[C])([C])[C]1[C](c2[c]c(C([C])=O)c([c]c2O1)[O])O[C]=O;303.1096:C(=[C])([C])[C]1[C](c2[c]c(C([C])=O)c([c]c2O1)[O])OC(C([C])=[C])=O 316.13107374000003 CNP0196751 C18H20O5 239.1264:[C13H16O4+2H]+H+;261.0717:[C14H13O5]+;303.1096:[C17H17O5+H]+H+ UHFFFAOYSA DECAFQNQVVPXBG 261.5445657447936 239.1264_478.1;261.0717_449.6;303.1096_306.8 3 12 761 761_CNP0196751 0.9817444172294385 0.9649949434489468 InChI=1S/C18H20O5/c1-6-10(4)18(21)23-14-8-15-13(7-12(14)11(5)19)16(20)17(22-15)9(2)3/h6-8,16-17,20H,2H2,1,3-5H3 2384.0;348.0;448.0 2 239.1264:[C]([C])=C([C])C(=O)O[c][c][c]O[C](C(=[C])[C])[C][O];261.0717:C(=[C])([C])[C]1[C](c2[c]c(C([C])=O)c([c]c2O1)O[C]=O)[O];303.1096:C(=[C])([C])[C]1[C](c2[c]c(C([C])=O)c([c]c2O1)OC(C([C])=[C])=O)[O] 316.13107374000003 CNP0270390 C18H20O5 239.1264:[C13H16O4+2H]+H+;261.0717:[C14H13O5]+;303.1096:[C17H17O5+H]+H+ UHFFFAOYSA MQPDGBZIRCFSLD 261.5445657447936 239.1264_478.1;261.0717_449.6;303.1096_306.8 3 12 761 761_CNP0270390 0.980821564416771 0.9649949434489468 InChI=1S/C18H20O5/c1-5-10(2)18(21)23-17-14-8-13(12(4)20)6-7-15(14)22-16(17)11(3)9-19/h5-8,16-17,19H,3,9H2,1-2,4H3 2384.0;348.0;448.0 2 239.1264:[C]([C])=C([C])C(=O)O[C][C](C(=[C])[C][O])O[c][c][c];261.0717:[c]1[c]c([c]c2c1O[C](C(=[C])[C][O])[C]2O[C]=O)C([C])=O;303.1096:[c]1[c]c([c]c2c1O[C](C(=[C])[C][O])[C]2OC(C([C])=[C])=O)C([C])=O 316.13107374000003 CNP0279632 C18H20O5 239.1264:[C13H16O4+2H]+H+;261.0717:[C14H13O5]+;303.1096:[C17H17O5+H]+H+ UHFFFAOYSA UPSRXWDWIBMDPV 261.5445657447936 239.1264_478.1;261.0717_449.6;303.1096_306.8 3 12 761 761_CNP0279632 0.9815841570259374 0.9646402471058776 InChI=1S/C18H20O5/c1-6-10(4)18(21)23-17-13-7-14(20)12(11(5)19)8-15(13)22-16(17)9(2)3/h6-8,16-17,20H,2H2,1,3-5H3 2396.0;348.0;448.0 2 239.1264:[C]([C])=C([C])C(=O)O[C]([c][c][c][O])[C](C(=[C])[C])[O];261.0717:C(=[C])([C])[C]1[C](c2[c]c(c([c]c2O1)C([C])=O)[O])O[C]=O;303.1096:C(=[C])([C])[C]1[C](c2[c]c(c([c]c2O1)C([C])=O)[O])OC(C([C])=[C])=O 316.13107374000003 CNP0252782 C18H20O5 239.1264:[C13H16O4+2H]+H+;261.0717:[C14H13O5]+;303.1096:[C17H17O5+H]+H+ UHFFFAOYSA KVBOXPUNLWXDCR 261.4484316648701 239.1264_478.1;261.0717_449.6;303.1096_306.8 3 12 761 761_CNP0252782 0.9812276794740104 0.9573885340337552 InChI=1S/C18H20O5/c1-17(2)5-10-11(6-17)18(3)7-12(19)13(18)8-4-9(15(20)21)16(22)23-14(8)10/h4,10-11,14H,5-7H2,1-3H3,(H,20,21) 796.0;1320.0;1756.0;696.0;448.0 2 95.0863:[C]1[C]C([C])([C])[C][C]1;120.9806:[C]1[C]=C([C]=O)C(=O)O[C]1;239.1264:[C]1([C]C([C])([C])[C][C]1[C][C])[C]OC([C]C([O])=O)=O;261.0717:C1=2[C]=C(C([O])=O)C(=O)O[C]1[C][C]([C])C3([C])[C]C(C23)=O;303.1096:C1=2[C]=C(C([O])=O)C(=O)O[C]1[C]3[C][C]([C])[C][C]3C4([C])[C]C(C24)=O 316.13107374 CNP0254502 C18H20O5 95.0863:[C7H12-H]+;120.9806:[C6HO3]+;239.1264:[C13H17O4+H]+H+;261.0717:[C14H12O5]+H+;303.1096:[C17H17O5+H]+H+ UHFFFAOYSA JMNIXMWRRYDXON 259.4829849449367 95.0863_335.4;120.9806_371.1;239.1264_478.1;261.0717_449.6;303.1096_306.8 5 12 761 761_CNP0254502 0.966059087048349 0.9285629714070168 InChI=1S/C13H21ClN4O3/c1-8(2)15-12(20)16-9-3-5-17-10(7-9)11(19)18(6-4-14)13(17)21/h8-10H,3-7H2,1-2H3,(H2,15,16,20) 610.0;1058.0;448.0 2 239.1264:[C]1[C][C]([C][C]([C]=O)N1[C]=O)[N]C(=N[C]([C])[C])[O];261.0717:[C]([C]Cl)N1C([C]([C][C]([C])[N]C(=[N])[O])[N]C1=O)=O;303.1096:[C]1[C][C]([C][C]2C(N([C][C]Cl)C(N12)=O)=O)[N]C(=N[C][C])[O] 316.130218212 CNP0070743 C13H21ClN4O3 239.1264:[C11H17N3O3]+;261.0717:[C9H12ClN4O3+H]+H+;303.1096:[C12H18ClN4O3+H]+H+ UHFFFAOYSA AXXHYKFTPKYLOF 251.67033337537072 239.1264_478.1;261.0717_449.6;303.1096_306.8 3 12 761 761_CNP0070743 0.9536543351927346 0.927895785809099 InChI=1S/C16H19N3O4/c1-3-10(2)14(16(22)23)18-13(20)8-19-9-17-12-7-5-4-6-11(12)15(19)21/h4-7,9-10,14H,3,8H2,1-2H3,(H,18,20)(H,22,23)/p-1 2077.0;448.0;448.0 2 239.1264:[C]([C])[C]([C])[C](C(=O)[O])N=C([C]n[c]n[c][c])[O-];261.0717:[c]1[c][c]c2c([c]1)n[c]n([C]C(=N[C]C(=O)[O])[O-])c2=O;303.1096:[c]1[c][c]c2c([c]1)n[c]n([C]C(=N[C]([C]([C])[C])C(=O)[O])[O-])c2=O 316.13027963591 CNP0067474 C16H18N3O4- 239.1264:[C11H14N3O3+2H]+H+;261.0717:[C12H9N3O4+H]+H+;303.1096:[C15H15N3O4+H]+H+ UHFFFAOYSA MTODZIVDZDTPKB 251.4895046895178 239.1264_478.1;261.0717_449.6;303.1096_306.8 3 12 761 761_CNP0067474 0.9616669071128013 0.927895785809099 InChI=1S/C16H19N3O4/c1-10(2)7-13(16(22)23)18-14(20)8-19-9-17-12-6-4-3-5-11(12)15(19)21/h3-6,9-10,13H,7-8H2,1-2H3,(H,18,20)(H,22,23)/p-1 2077.0;448.0;448.0 2 239.1264:[C]([C])([C])[C][C](C(=O)[O])N=C([C]n[c]n[c][c])[O-];261.0717:[c]1[c][c]c2c([c]1)n[c]n([C]C(=N[C]C(=O)[O])[O-])c2=O;303.1096:[c]1[c][c]c2c([c]1)n[c]n([C]C(=N[C]([C][C][C])C(=O)[O])[O-])c2=O 316.13027963591 CNP0068837 C16H18N3O4- 239.1264:[C11H14N3O3+2H]+H+;261.0717:[C12H9N3O4+H]+H+;303.1096:[C15H15N3O4+H]+H+ UHFFFAOYSA FWCXVWNBMAPJFO 251.4895046895178 239.1264_478.1;261.0717_449.6;303.1096_306.8 3 12 761 761_CNP0068837 0.9616669071128013 0.912045547599126 InChI=1S/C17H20N2O2S/c1-22-13-11-16(20)18-15-8-5-12-19(15)17(21)10-9-14-6-3-2-4-7-14/h2-4,6-7,9-11,13,15H,5,8,12H2,1H3,(H,18,20) 972.0;1025.0;372.0 2 239.1264:[c]1[c][c][c]c([c]1)[C]=[C]C(N2[C][C][C][C]2N=[C][C])=O;261.0717:[c]1[c][c][c]c([c]1)[C]=[C]C([N][C]N=C([C]=[C][S])[O])=O;303.1096:[c]1[c][c][c]c([c]1)[C]=[C]C(N2[C][C][C][C]2N=C([C]=[C][S])[O])=O 316.12454888 CNP0149856 C17H20N2O2S 239.1264:[C15H14N2O]+H+;261.0717:[C13H11N2O2S+H]+H+;303.1096:[C16H17N2O2S+H]+H+ UHFFFAOYSA ZJGBZGLZDFRJRA 247.1935820033714 239.1264_478.1;261.0717_449.6;303.1096_306.8 3 12 761 761_CNP0149856 0.952680805991373 0.912045547599126 InChI=1S/C17H20N2O2S/c1-22-13-11-17(21)19-12-5-8-15(19)18-16(20)10-9-14-6-3-2-4-7-14/h2-4,6-7,9-11,13,15H,5,8,12H2,1H3,(H,18,20) 972.0;1025.0;372.0 2 239.1264:[c]1[c][c][c]c([c]1)[C]=[C][C]=N[C]2[C][C][C]N2C([C])=O;261.0717:[c]1[c][c][c]c([c]1)[C]=[C]C(=N[C][N]C([C]=[C][S])=O)[O];303.1096:[c]1[c][c][c]c([c]1)[C]=[C]C(=N[C]2[C][C][C]N2C([C]=[C][S])=O)[O] 316.12454888 CNP0230099 C17H20N2O2S 239.1264:[C15H14N2O]+H+;261.0717:[C13H11N2O2S+H]+H+;303.1096:[C16H17N2O2S+H]+H+ UHFFFAOYSA YLMPRYKWNQIADE 247.1935820033714 239.1264_478.1;261.0717_449.6;303.1096_306.8 3 12 761 761_CNP0230099 0.9528943473529599 0.888713391622699 InChI=1S/C18H20O5/c1-20-14-11-6-9-22-15(11)17(21-2)16-13(14)12(19)10-18(23-16)7-4-3-5-8-18/h6,9H,3-5,7-8,10H2,1-2H3 808.0;2120.0;696.0;460.0 2 95.0863:[C]1[C][C][C][C]([C]1)[C];239.1264:[C]([C])C1([C][C])[C]C(c([c]O[C])c([c]O[C])O1)=O;261.0717:[c]1[c]c2c(c3C([C][C]([C])Oc3c(c2o1)O[C])=O)O[C];303.1096:[C]1[C][C][C]C2([C]1)[C]C(c3c(c4[c][c]oc4c(c3O2)O[C])[O])=O 316.13107374 CNP0232895 C18H20O5 95.0863:[C7H12-H]+;239.1264:[C13H16O4+2H]+H+;261.0717:[C14H12O5]+H+;303.1096:[C17H17O5+H]+H+ UHFFFAOYSA BRIQYEOXBUCSFM 240.86981974516297 95.0863_335.4;239.1264_478.1;261.0717_449.6;303.1096_306.8 4 12 761 761_CNP0232895 0.9398920484075716 0.8884505598886662 InChI=1S/C18H20O5/c1-10(2)8-9-14-17(20)16-13(11(3)22-12(4)19)6-5-7-15(16)23-18(14)21/h5-8,11,20H,9H2,1-4H3 1256.0;1672.0;348.0;448.0 2 95.0863:[C]([C]=C([C])[C])[c][c];120.9806:c1([c])[c]c([c]c(=O)o1)[O];261.0717:[c]1[c][c]c2c(c1[C]([C])OC([C])=O)c(c([C])c(=O)o2)[O];303.1096:[c]1[c][c]c2c(c1[C]([C])OC([C])=O)c(c([C][C]=[C][C])c(=O)o2)[O] 316.13107374 CNP0327264 C18H20O5 95.0863:[C7H8+2H]+H+;120.9806:[C6H2O3-H]+;261.0717:[C14H13O5]+;303.1096:[C17H17O5+H]+H+ UHFFFAOYSA YIOLLJGLSQKFKZ 240.79858391930887 95.0863_335.4;120.9806_371.1;261.0717_449.6;303.1096_306.8 4 12 761 761_CNP0327264 0.9390366298828403 0.8872735568939023 InChI=1S/C18H20O5/c1-11(2)8-9-14-17(21-4)16-13(10-22-12(3)19)6-5-7-15(16)23-18(14)20/h5-8H,9-10H2,1-4H3 1256.0;1772.0;348.0;448.0 2 95.0863:[C]([C]=C([C])[C])[c][c];120.9806:[c]1[c]oc([c]c1O[C])=O;261.0717:[c]1[c][c]c2c(c1[C]OC([C])=O)c(c([C])c(=O)o2)O[C];303.1096:[c]1[c][c]c2c(c1[C]OC([C])=O)c(c([C][C]=[C][C])c(=O)o2)O[C] 316.13107374 CNP0122666 C18H20O5 95.0863:[C7H8+2H]+H+;120.9806:[C6H3O3-2H]+;261.0717:[C14H13O5]+;303.1096:[C17H17O5+H]+H+ UHFFFAOYSA BUGSGHXLEHTUMA 240.4795783750461 95.0863_335.4;120.9806_371.1;261.0717_449.6;303.1096_306.8 4 12 761 761_CNP0122666 0.9388060874514181 0.8872735568939023 InChI=1S/C18H20O5/c1-11(2)8-9-13-17(21-4)16-14(22-10-12(3)19)6-5-7-15(16)23-18(13)20/h5-8H,9-10H2,1-4H3 1256.0;1772.0;348.0;448.0 2 95.0863:[C]([C]=C([C])[C])[c][c];120.9806:[c]1[c]oc([c]c1O[C])=O;261.0717:[c]1[c][c]c2c(c1O[C]C([C])=O)c(c([C])c(=O)o2)O[C];303.1096:[c]1[c][c]c2c(c1O[C]C([C])=O)c(c([C][C]=[C][C])c(=O)o2)O[C] 316.13107374000003 CNP0228451 C18H20O5 95.0863:[C7H8+2H]+H+;120.9806:[C6H3O3-2H]+;261.0717:[C14H13O5]+;303.1096:[C17H17O5+H]+H+ UHFFFAOYSA VWJHWNGWRRMJTG 240.4795783750461 95.0863_335.4;120.9806_371.1;261.0717_449.6;303.1096_306.8 4 12 761 761_CNP0228451 0.9373780171772779 0.887138729797621 InChI=1S/C18H20O5/c1-11(2)8-9-14-17(20)16-13(10-22-12(3)19)6-5-7-15(16)23-18(14)21-4/h5-8H,9-10H2,1-4H3 1268.0;1772.0;348.0;448.0 2 95.0863:[C]([C]=C([C])[C])[c][c];120.9806:[c]1[c]oc([c]c1=O)O[C];261.0717:[c]1[c][c]c2c(c1[C]OC([C])=O)c(c([C])c(O[C])o2)=O;303.1096:[c]1[c][c]c2c(c1[C]OC([C])=O)c(c([C][C]=[C][C])c(O[C])o2)=O 316.13107374000003 CNP0333914 C18H20O5 95.0863:[C7H8+2H]+H+;120.9806:[C6H3O3-2H]+;261.0717:[C14H13O5]+;303.1096:[C17H17O5+H]+H+ UHFFFAOYSA NZGURNQEJPJORD 240.4430359096301 95.0863_335.4;120.9806_371.1;261.0717_449.6;303.1096_306.8 4 12 761 761_CNP0333914 0.938316050606465 0.8863759541424604 InChI=1S/C11H19ClN7O2/c1-13-4-5-17-6-8-18(9-7-17)19(20)16-21-10-2-3-14-11(12)15-10/h2-3,13H,4-9H2,1H3,(H,16,20)/q+1 1785.0;786.0;1935.0;405.0 2 84.9589:Clc([n])n[c];239.1264:[c]1[c]c(n[c]n1)O[N][N+](N2[C][C]N([C])[C][C]2)=O;261.0717:[C]([C][N][C])[N][C][C][N][N+]([N]O[c]nc(Cl)[n])=O;303.1096:[c]1[c]c(nc(Cl)n1)O[N][N+](N2[C][C]N([C][C][N])[C][C]2)=O 316.12832694809003 CNP0252674 C11H19ClN7O2+ 84.9589:[C2ClN2-2H]+;239.1264:[C9H13N6O2+H]+H+;261.0717:[C7H13ClN7O2-H]+;303.1096:[C10H16ClN7O2+H]+H+ UHFFFAOYSA NBYPVCLGZFHKNQ 240.2362992538124 84.9589_713.6;239.1264_478.1;261.0717_449.6;303.1096_306.8 4 12 761 761_CNP0252674 0.9298480900299989 0.883138515311409 InChI=1S/C18H20O5/c1-4-23-15(8-5-10(2)3)11-9-14(21)16-12(19)6-7-13(20)17(16)18(11)22/h5-7,9,15,19-20H,4,8H2,1-3H3 1320.0;2120.0;348.0;448.0 2 95.0863:[C]([C]=C([C])[C])[C][C];120.9806:c([c])([c]c([c][O])[C]=O)[O];261.0717:[C]([C])O[C]([C])C1=[C]C(c2c([c][c]c(c2C1=O)[O])[O])=O;303.1096:[c]1[c]c(c2C([C]=C([C]([C][C]=C([C])[C])O[C])C(c2c1[O])=O)=O)[O] 316.13107374000003 CNP0368099 C18H20O5 95.0863:[C7H10]+H+;120.9806:[C6H3O3-2H]+;261.0717:[C14H13O5]+;303.1096:[C17H17O5+H]+H+ UHFFFAOYSA NNGQTDHFHPCQAZ 239.35884954390363 95.0863_335.4;120.9806_371.1;261.0717_449.6;303.1096_306.8 4 12 761 761_CNP0368099 0.937573971821926 0.8776663730374441 InChI=1S/C18H20O5/c1-12-7-5-3-2-4-6-8-13(19)11-14-15(20)9-10-16(21)17(14)18(22)23-12/h3,5-6,8-10,12,20-21H,2,4,7,11H2,1H3 696.0;2120.0;796.0;448.0 2 95.0863:[C]([C][C][C]=[C])=[C][C];239.1264:[C]([C][C])=[C][C][C]([C])OC(c(c([C])[c][O])[c][O])=O;261.0717:[C](=[C])[C][C]([C])OC(c1c([C][C]=O)c([c][c]c1[O])[O])=O;303.1096:[C]=1[C][C][C]=[C]C([C]c2c([c][c]c(c2C(=O)O[C][C][C]1)[O])[O])=O 316.13107374 CNP0342977 C18H20O5 95.0863:[C7H10]+H+;239.1264:[C13H16O4+2H]+H+;261.0717:[C14H14O5-H]+;303.1096:[C17H17O5+H]+H+ UHFFFAOYSA NBZHPTADTQFRIJ 237.87572356023512 95.0863_335.4;239.1264_478.1;261.0717_449.6;303.1096_306.8 4 12 761 761_CNP0342977 0.9362057119961464 0.8752466543075903 InChI=1S/C18H20O5/c1-12-5-2-7-14(19)8-4-9-15(20)11-13-6-3-10-16(21)17(13)18(22)23-12/h2-4,6-7,9-10,12,14,19,21H,5,8,11H2,1H3 1068.0;2132.0;2384.0;972.0;448.0 2 95.0863:[C]([C]=[C][C][C])[C][C];120.9806:[c]([c])c(c([c])[O])C(=O)[O];239.1264:[C]([C]=[C][C]([C][C]=[C])[O])[C]([C])OC([c]c([c])[O])=O;261.0717:[c]1[c][c]c(c(c1[C]C([C]=[C][C][C]([C])[O])=O)C(=O)[O])[O];303.1096:[C]1[C]=[C][C]([C][C]=[C]C([C]c2[c][c][c]c(c2C(=O)O[C]1)[O])=O)[O] 316.13107374 CNP0205045 C18H20O5 95.0863:[C7H10]+H+;120.9806:[C6H3O3-2H]+;239.1264:[C13H16O4+2H]+H+;261.0717:[C14H13O5]+;303.1096:[C17H17O5+H]+H+ UHFFFAOYSA NIMIQOAJWDUION 237.2199022124441 95.0863_335.4;120.9806_371.1;239.1264_478.1;261.0717_449.6;303.1096_306.8 5 12 761 761_CNP0205045 0.935582515760556 0.8691323947877482 InChI=1S/C18H20O5/c1-12-7-5-3-2-4-6-8-14(19)9-13-10-15(20)11-16(21)17(13)18(22)23-12/h3,5-6,8,10-12,20-21H,2,4,7,9H2,1H3 696.0;2384.0;796.0;448.0 2 95.0863:[C]([C][C][C]=[C])=[C][C];239.1264:[C]([C][C])=[C][C][C]([C])OC([c]c([c]c([c])[O])[O])=O;261.0717:[C](=[C])[C][C]([C])OC(c1c([C][C]=O)[c]c([c]c1[O])[O])=O;303.1096:[C]=1[C][C][C]=[C]C([C]c2[c]c([c]c(c2C(=O)O[C][C][C]1)[O])[O])=O 316.13107374 CNP0245565 C18H20O5 95.0863:[C7H10]+H+;239.1264:[C13H16O4+2H]+H+;261.0717:[C14H14O5-H]+;303.1096:[C17H17O5+H]+H+ UHFFFAOYSA AGKSYPMAQRUJJY 235.5627418699737 95.0863_335.4;239.1264_478.1;261.0717_449.6;303.1096_306.8 4 12 761 761_CNP0245565 0.9317018025202383 0.8575913520137637 InChI=1S/C18H20O5/c1-12-6-5-9-14(19)8-4-2-3-7-13-10-15(20)11-16(21)17(13)18(22)23-12/h3,5,7,9-12,20-21H,2,4,6,8H2,1H3 1439.0;2384.0;796.0;448.0 2 95.0863:[C]([C])[C][C][C]=[C][C];239.1264:[C]([C])[C]C([C]=[C][C][C]([C])OC([c]c([c])[O])=O)=O;261.0717:[C]([C]=[C]C([C])=O)[C]([C])OC(c1[c][c]c([c]c1[O])[O])=O;303.1096:[C]=1[C][C][C]C([C]=[C][C][C]OC(c2c([C]1)[c]c([c]c2[O])[O])=O)=O 316.13107374 CNP0194535 C18H20O5 95.0863:[C7H10]+H+;239.1264:[C13H16O4+2H]+H+;261.0717:[C14H14O5-H]+;303.1096:[C17H17O5+H]+H+ UHFFFAOYSA HRUOWSYFAVIOSJ 232.43474929233847 95.0863_335.4;239.1264_478.1;261.0717_449.6;303.1096_306.8 4 12 761 761_CNP0194535 0.9237642051228796 0.8575913520137637 InChI=1S/C18H20O5/c1-12-6-5-9-14(19)8-4-2-3-7-13-10-15(20)11-16(21)17(13)18(22)23-12/h3,5-7,10-12,20-21H,2,4,8-9H2,1H3 1439.0;2384.0;796.0;448.0 2 95.0863:[C]([C])[C][C][C][C]=[C];239.1264:[C]([C])[C]C([C][C]=[C][C]([C])OC([c]c([c])[O])=O)=O;261.0717:[C](=[C][C]C([C])=O)[C]([C])OC(c1[c][c]c([c]c1[O])[O])=O;303.1096:[C]=1[C][C][C]C([C][C]=[C][C]OC(c2c([C]1)[c]c([c]c2[O])[O])=O)=O 316.13107374 CNP0334588 C18H20O5 95.0863:[C7H10]+H+;239.1264:[C13H16O4+2H]+H+;261.0717:[C14H14O5-H]+;303.1096:[C17H17O5+H]+H+ UHFFFAOYSA RXRVALJSLSLFAG 232.43474929233847 95.0863_335.4;239.1264_478.1;261.0717_449.6;303.1096_306.8 4 12 761 761_CNP0334588 0.9245334653463774 0.8575913520137637 InChI=1S/C18H20O5/c1-12-6-2-4-8-14(19)9-5-3-7-13-10-15(20)11-16(21)17(13)18(22)23-12/h2-4,7,10-12,20-21H,5-6,8-9H2,1H3 1439.0;2384.0;796.0;448.0 2 95.0863:[C](=[C][C])[C][C][C][C];239.1264:[C](=[C][C][C]([C])OC([c]c([c])[O])=O)[C]C([C][C])=O;261.0717:[C]([C]=[C]c1[c]c([c]c(c1C(=O)O[C][C])[O])[O])[C][C]=O;303.1096:[C]1=[C][C][C]OC(c2c([C]=[C][C][C]C([C]1)=O)[c]c([c]c2[O])[O])=O 316.13107374 CNP0394571 C18H20O5 95.0863:[C7H10]+H+;239.1264:[C13H16O4+2H]+H+;261.0717:[C14H14O5-H]+;303.1096:[C17H17O5+H]+H+ UHFFFAOYSA BMQBGEMEGZHZFL 232.43474929233847 95.0863_335.4;239.1264_478.1;261.0717_449.6;303.1096_306.8 4 12 761 761_CNP0394571 0.9234415057649136 0.8505148947692235 InChI=1S/C18H20O5/c1-10(2)15-17(23-18(3,4)22-15)14-12(20-5)8-6-11-7-9-13(19)21-16(11)14/h6-9,15,17H,1H2,2-5H3 2296.0;696.0;448.0 2 239.1264:C(=[C])([C])[C]1[C](c(c([c])O[C])[c]o)OC([C])([C])O1;261.0717:[c]1[c]c2[c][c]c(=O)oc2c(c1O[C])[C]3[C]O[C]([C])O3;303.1096:[c]1[c]c2[c][c]c(=O)oc2c(c1O[C])[C]3[C]([C]=[C])OC([C])([C])O3 316.13107374000003 CNP0113280 C18H20O5 239.1264:[C13H17O4+H]+H+;261.0717:[C14H12O5]+H+;303.1096:[C17H17O5+H]+H+ UHFFFAOYSA BKRYCKWZMMOWRA 230.51680252007876 239.1264_478.1;261.0717_449.6;303.1096_306.8 3 12 761 761_CNP0113280 0.9233144278543928 0.8416243024395925 InChI=1S/C18H20O5/c1-11(2)4-7-17(23-12(3)19)13-8-18(22-10-13)15-9-14(20)5-6-16(15)21/h4-6,8-10,17,20-21H,7H2,1-3H3 1584.0;348.0;448.0 2 95.0863:[C]([C]=C([C])[C])[C][c];261.0717:[c]1[c]c([c]c(c1[O])-c2[c]c([c]o2)[C]([C])OC([C])=O)[O];303.1096:[c]1[c]c([c]c(c1[O])-c2[c]c([c]o2)[C]([C][C]=[C][C])OC([C])=O)[O] 316.13107374000003 CNP0302130 C18H20O5 95.0863:[C7H10]+H+;261.0717:[C14H13O5]+;303.1096:[C17H17O5+H]+H+ UHFFFAOYSA IMZVJDUASUPZQK 228.10716698172388 95.0863_335.4;261.0717_449.6;303.1096_306.8 3 12 761 761_CNP0302130 0.9117079116948067 0.840944018856133 InChI=1S/C18H20O5/c1-10(2)4-9-13-14(11-5-7-12(19)8-6-11)15(20)16(21)17(22)18(13)23-3/h4-8,19-22H,9H2,1-3H3 1672.0;348.0;448.0 2 95.0863:[C]([C]=C([C])[C])[c][c];261.0717:[c]1[c]c([c][c]c1[O])-c2c([C])c(c(c(c2[O])[O])[O])O[C];303.1096:[c]1[c]c([c][c]c1[O])-c2c([C][C]=[C][C])c(c(c(c2[O])[O])[O])O[C] 316.13107374000003 CNP0267275 C18H20O5 95.0863:[C7H9+H]+H+;261.0717:[C14H13O5]+;303.1096:[C17H17O5+H]+H+ UHFFFAOYSA TYQDIMAUEKKDNH 227.9227883218904 95.0863_335.4;261.0717_449.6;303.1096_306.8 3 12 761 761_CNP0267275 0.9114606377299663 0.8385759451529311 InChI=1S/C17H20N2O2S/c1-12-13(2)22-16(18-12)19-15(20)17(8-10-21-11-9-17)14-6-4-3-5-7-14/h3-7H,8-11H2,1-2H3,(H,18,19,20) 1734.0;1545.0;1286.0;448.0 2 84.9589:N(=[C][O])[c]s;239.1264:[c]1[c][c][c]c([c]1)C2([C][C]O[C][C]2)[C]=N[c]n[c][C];261.0717:[c]1[c][c][c]c([c]1)C2([C][C]O[C][C]2)C(=Nc([n])s)[O];303.1096:[c]1[c][c][c]c([c]1)C2([C][C]O[C][C]2)C(=Nc3n[c]c([C])s3)[O] 316.12454888 CNP0217680 C17H20N2O2S 84.9589:[C2HNOS-2H]+;239.1264:[C15H15N2O]+;261.0717:[C13H14N2O2S-H]+;303.1096:[C16H17N2O2S+H]+H+ UHFFFAOYSA ISNLOOVQOMGQHB 227.2809644319724 84.9589_713.6;239.1264_478.1;261.0717_449.6;303.1096_306.8 4 12 761 761_CNP0217680 0.9131887285342735 0.8349971172708343 InChI=1S/C14H16N6O3/c1-17-14(15-13(16-17)20(22)23)18-6-9-5-10(8-18)11-3-2-4-12(21)19(11)7-9/h2-4,9-10H,5-8H2,1H3 1406.0;1263.0;405.0 2 239.1264:[C]([C]N([C][C][C])c1nc(nn1[C])N(=O)=O)[C][n];261.0717:[c]([c][c]c=O)[c][C]([C])[C][N]c1nc(nn1[C])N(=O)=O;303.1096:[c]1[c][c]c(n2[C][C]3[C][C]([C]N([C]3)c4nc(nn4)N(=O)=O)c12)=O 316.128388372 CNP0264222 C14H16N6O3 239.1264:[C9H13N6O2+H]+H+;261.0717:[C11H11N5O3]+;303.1096:[C13H13N6O3+H]+H+ UHFFFAOYSA JEDVNCJILNDFJP 226.3109873448873 239.1264_478.1;261.0717_449.6;303.1096_306.8 3 12 761 761_CNP0264222 0.9392896517447085 0.8257506965285899 InChI=1S/C18H20O5/c1-18-8-11-10(13(19)7-14(21-2)16(11)20)6-12(18)9-4-5-15(18)23-17(9)22-3/h6-7,9,15,17H,4-5,8H2,1-3H3 1056.0;1920.0;1504.0;448.0 2 120.9806:[C]1=[C]C([C]=C(C1=O)[O])=O;239.1264:[C]1[C][C][C](O[C])O[C]1[C]([C])[C][C]C([C]O[C])=O;261.0717:[C]([C])([C]=[C]C1=C([C])C(C(=[C]C1=O)O[C])=O)[C](O[C])[O];303.1096:[C]1[C][C]2C3=[C]C4=C([C][C]3[C]1O[C]2O[C])C(C(=[C]C4=O)O[C])=O 316.13107374000003 CNP0123094 C18H20O5 120.9806:[C6HO3]+;239.1264:[C13H18O4]+H+;261.0717:[C14H14O5-H]+;303.1096:[C17H17O5+H]+H+ UHFFFAOYSA YUSQMBTTXHDJRO 223.80491089947031 120.9806_371.1;239.1264_478.1;261.0717_449.6;303.1096_306.8 4 12 761 761_CNP0123094 0.8971553567930372 0.8238517958242135 InChI=1S/C17H20N2O2S/c1-2-21-17(20)15-13-8-9-19(11-14(13)22-16(15)18)10-12-6-4-3-5-7-12/h3-7H,2,8-11,18H2,1H3 1506.0;1113.0;448.0 2 239.1264:[c]1[c][c][c]c([c]1)[C]N2[C][C]c([c][C]2)c([c][N])[C]=O;261.0717:[c]1[c][c][c]c([c]1)[C][N][C]c2[c]c(c([N])s2)C(=O)[O];303.1096:[c]1[c][c][c]c([c]1)[C]N2[C][C]c3c([C]2)sc(c3C(=O)O[C])[N] 316.12454888 CNP0132560 C17H20N2O2S 239.1264:[C15H15N2O]+;261.0717:[C13H11N2O2S+H]+H+;303.1096:[C16H17N2O2S+H]+H+ UHFFFAOYSA PFENFDGYVLAFBR 223.29024793310955 239.1264_478.1;261.0717_449.6;303.1096_306.8 3 12 761 761_CNP0132560 0.9035926674528101 0.8164583595183905 InChI=1S/C18H20O5/c1-10(2)17(20)23-18(3,4)14-9-12-13(21-14)7-5-11-6-8-15(19)22-16(11)12/h5-8,10,14H,9H2,1-4H3 2296.0;896.0;448.0 2 239.1264:[C]([C])([C])C(=O)OC([C])([C])[C]1[C]c(c([c])O1)[c]o;261.0717:[c]1[c]c2[c][c]c(=O)oc2c3[C][C]([C]([C])O[C]=O)Oc13;303.1096:[c]1[c]c2[c][c]c(=O)oc2c3[C][C](C([C])([C])OC([C][C])=O)Oc13 316.13107374000003 CNP0203967 C18H20O5 239.1264:[C13H17O4+H]+H+;261.0717:[C14H10O5+2H]+H+;303.1096:[C17H17O5+H]+H+ UHFFFAOYSA JBQHVGSHZLWWDC 221.28638967344125 239.1264_478.1;261.0717_449.6;303.1096_306.8 3 12 761 761_CNP0203967 0.9021418551908287 0.8164583595183905 InChI=1S/C18H20O5/c1-10(2)17(20)21-14-9-12-13(23-18(14,3)4)7-5-11-6-8-15(19)22-16(11)12/h5-8,10,14H,9H2,1-4H3 2296.0;896.0;448.0 2 239.1264:[C]([C])([C])C(=O)O[C]1[C]c(c([c])OC1([C])[C])[c]o;261.0717:[c]1[c]c2[c][c]c(=O)oc2c3[C][C]([C]([C])Oc13)O[C]=O;303.1096:[c]1[c]c2[c][c]c(=O)oc2c3[C][C](C([C])([C])Oc13)OC([C][C])=O 316.13107374000003 CNP0287511 C18H20O5 239.1264:[C13H17O4+H]+H+;261.0717:[C14H10O5+2H]+H+;303.1096:[C17H17O5+H]+H+ UHFFFAOYSA PKHNHXIOSSYBJU 221.28638967344125 239.1264_478.1;261.0717_449.6;303.1096_306.8 3 12 761 761_CNP0287511 0.9023642877966888 0.8145121214418684 InChI=1S/C18H20O5/c1-10(2)7-8-22-15-6-5-13-11(3)14(9-16(19)20)18(21)23-17(13)12(15)4/h5-7H,8-9H2,1-4H3,(H,19,20) 348.0;448.0 2 261.0717:[c]1[c]c2c([C])c([C]C(=O)[O])c(=O)oc2c([C])c1O[C];303.1096:[c]1[c]c2c([C])c([C]C(=O)[O])c(=O)oc2c([C])c1O[C][C]=[C][C] 316.13107374 CNP0224584 C18H20O5 261.0717:[C14H13O5]+;303.1096:[C17H17O5+H]+H+ UHFFFAOYSA RYTMCPUAVMNKLA 220.7588967616746 261.0717_449.6;303.1096_306.8 2 12 761 761_CNP0224584 0.9012689086014678 0.8145121214418684 InChI=1S/C18H20O5/c1-5-10(2)18(21)22-9-11(3)16-7-13-6-14(12(4)19)15(20)8-17(13)23-16/h5-6,8,16,20H,3,7,9H2,1-2,4H3 348.0;448.0 2 261.0717:C(=[C])([C]O[C]=O)[C]1[C]c2[c]c(C([C])=O)c([c]c2O1)[O];303.1096:C([C])(=[C])C(=O)O[C]C(=[C])[C]1[C]c2[c]c(C([C])=O)c([c]c2O1)[O] 316.13107374000003 CNP0246807 C18H20O5 261.0717:[C14H13O5]+;303.1096:[C17H17O5+H]+H+ UHFFFAOYSA DZHQVWBZRCOUHU 220.7588967616746 261.0717_449.6;303.1096_306.8 2 12 761 761_CNP0246807 0.9005929196149804 0.8145121214418684 InChI=1S/C18H20O5/c1-11(2)7-8-22-13-5-6-14-12(3)15(10-17(19)21-4)18(20)23-16(14)9-13/h5-7,9H,8,10H2,1-4H3 348.0;448.0 2 261.0717:[c]1[c]c([c]c2c1c([C])c([C]C(=O)O[C])c(=O)o2)O[C];303.1096:[c]1[c]c([c]c2c1c([C])c([C]C(=O)O[C])c(=O)o2)O[C][C]=[C][C] 316.13107374 CNP0374582 C18H20O5 261.0717:[C14H13O5]+;303.1096:[C17H17O5+H]+H+ UHFFFAOYSA SIPRKAZSAVZCAH 220.7588967616746 261.0717_449.6;303.1096_306.8 2 12 761 761_CNP0374582 0.900833404977102 0.8138337631084189 InChI=1S/C18H20O5/c1-7-5-10(19)17(3)9(7)6-11(20)18(4)12-8(2)14(23-16(12)22)13(21)15(17)18/h5-6,8,12-15,21H,1-4H3 1856.0;1044.0;448.0 2 239.1264:[C]1([C])[C]2C(=O)O[C]1[C]([C]([C]([C])C([C])=O)[C]2[C])[O];261.0717:[C]1=[C]C(C2([C])[C]3[C][C]([C]([C]2C1([C])[C]=O)[O])OC3=O)=O;303.1096:[C]1=[C]C(C2([C])C1=[C]C(C3([C])[C]4[C]([C])[C]([C]([C]23)[O])OC4=O)=O)=O 316.13107374000003 CNP0173032 C18H20O5 239.1264:[C13H16O4+2H]+H+;261.0717:[C14H13O5]+;303.1096:[C17H17O5+H]+H+ UHFFFAOYSA CHTGFNQFMFSMRT 220.57503990631403 239.1264_478.1;261.0717_449.6;303.1096_306.8 3 12 761 761_CNP0173032 0.8901164727185675 0.807850874672839 InChI=1S/C18H20O5/c1-10(2)9-22-15-7-6-13-11(3)14(8-16(19)21-5)18(20)23-17(13)12(15)4/h6-7H,1,8-9H2,2-5H3 360.0;448.0 2 261.0717:[c]1[c]c2c([C])c([C]C(=O)O[C])c(=O)oc2c([C])c1[O];303.1096:[c]1[c]c2c([C])c([C]C(=O)O[C])c(=O)oc2c([C])c1O[C][C]=[C] 316.13107374 CNP0164358 C18H20O5 261.0717:[C14H13O5]+;303.1096:[C17H17O5+H]+H+ UHFFFAOYSA NBABXPOMTZGRIX 218.95348533920856 261.0717_449.6;303.1096_306.8 2 12 761 761_CNP0164358 0.8979981413463072 0.8076895366858449 InChI=1S/C17H20N2O2S/c1-17(21)9-10-18-14(13-8-5-11-22-13)15(17)19-16(20)12-6-3-2-4-7-12/h2-8,11,14-15,18,21H,9-10H2,1H3,(H,19,20) 1645.0;1201.0;448.0 2 239.1264:[c]1[c][c][c]c([c]1)[C]=N[C]2[C]([c][c])[N][C][C]C2([C])[O];261.0717:[c]1[c][c][c]c([c]1)C(=N[C]([C]c2[c][c][c]s2)[C][O])[O];303.1096:[c]1[c][c][c]c([c]1)C(=N[C]2[C](c3[c][c][c]s3)[N][C][C][C]2[O])[O] 316.12454888 CNP0111411 C17H20N2O2S 239.1264:[C15H16N2O-H]+;261.0717:[C14H12NO2S+2H]+H+;303.1096:[C16H17N2O2S+H]+H+ UHFFFAOYSA BHMZADBTGRCRBW 218.90975757251616 239.1264_478.1;261.0717_449.6;303.1096_306.8 3 12 761 761_CNP0111411 0.8988234825308814 0.7874711057948711 InChI=1S/C18H20O5/c1-9-4-3-5-11-7-12-13(18(20)23-16(12)15(9)11)8-21-14-6-10(2)17(19)22-14/h6,8-9,12,14,16H,3-5,7H2,1-2H3 696.0;1244.0;696.0;448.0 2 95.0863:[C]1[C][C][C]=[C][C]1[C];120.9806:[C]1=[C][C](O[C]=[C])OC1=O;261.0717:C1([C])=[C][C](O[C]=C2[C]3[C]C([C])=[C][C]3OC2=O)OC1=O;303.1096:[C]1[C][C]C=2[C][C]3C(=[C]O[C]4[C]=C([C])C(=O)O4)C(=O)O[C]3C2[C]1 316.13107374 CNP0194893 C18H20O5 95.0863:[C7H10]+H+;120.9806:[C6H3O3-2H]+;261.0717:[C14H12O5]+H+;303.1096:[C17H17O5+H]+H+ UHFFFAOYSA KHSREFIWULNDAB 213.4299146331105 95.0863_335.4;120.9806_371.1;261.0717_449.6;303.1096_306.8 4 12 761 761_CNP0194893 0.8775357085637124 0.7848067761847694 InChI=1S/C18H20O5/c1-18(2)13(21-3)9-12-14(17(20)22-4)15(19)10-7-5-6-8-11(10)16(12)23-18/h5-8,13,19H,9H2,1-4H3 2296.0;1168.0;448.0 2 239.1264:[c]([c])c(c([c][C][C]([C]([C])[C])O[C])C(=O)O[C])[O];261.0717:[c]1[c][c]c2c([c]1)c(c([C][C][O])c(c2[O])C(=O)O[C])[O];303.1096:[c]1[c][c]c2c([c]1)c3c([C][C]([C]([C])O3)O[C])c(c2[O])C(=O)O[C] 316.13107374 CNP0410705 C18H20O5 239.1264:[C13H17O4+H]+H+;261.0717:[C14H11O5+H]+H+;303.1096:[C17H17O5+H]+H+ UHFFFAOYSA KORNYTURBLTMIL 212.70779589497027 239.1264_478.1;261.0717_449.6;303.1096_306.8 3 12 761 761_CNP0410705 0.8876380039024852 0.7752241110296597 InChI=1S/C19H16N4O/c1-23(2)19-15-13(24)7-8-20-16(15)17-14-11(9-21-18(14)19)10-5-3-4-6-12(10)22-17/h3-6,9,20H,7-8H2,1-2H3 2120.0;1629.0;405.0 2 239.1264:[C]([C])[N]c1[c]c(c2c3c([C]=N2)[c][c]nc31)N([C])[C];261.0717:[C]1[C]C(c2c(c3c4c([C]=Nc4c2[N][C])c([c])[c]n3)[N]1)=O;303.1096:[c]1[c][c]c2c3[C]=Nc4c3c(c5c(C([C][C][N]5)=O)c4[N][C])nc2[c]1 316.132411132 CNP0323495 C19H16N4O 239.1264:[C14H12N4+2H]+H+;261.0717:[C15H10N4O-H]+;303.1096:[C18H13N4O+H]+H+ UHFFFAOYSA IBUTUOVTDKWFQG 210.110586434252 239.1264_478.1;261.0717_449.6;303.1096_306.8 3 12 761 761_CNP0323495 0.8907656108878789 0.7704787145665618 InChI=1S/C18H20O5/c1-10-5-4-6-13-15(10)14(7-19)16-12(8-22-11(2)20)9-23-18(16)17(13)21-3/h7,9-10H,4-6,8H2,1-3H3 1224.0;1772.0;696.0;448.0 2 95.0863:[C]1[C][C][c][c][C]1[C];120.9806:c1([C]O[C]=O)[c]o[c][c]1;261.0717:C([C])(=O)O[C]c1[c]oc2c1c([C]=O)[c]c([C])c2O[C];303.1096:[C]1[C][C]c2c([C]1)c([C]=O)c3c([C]OC([C])=O)[c]oc3c2O[C] 316.13107374000003 CNP0409570 C18H20O5 95.0863:[C7H10]+H+;120.9806:[C6H3O3-2H]+;261.0717:[C14H12O5]+H+;303.1096:[C17H17O5+H]+H+ UHFFFAOYSA JGZFQFJWEJLXHI 208.8244318635431 95.0863_335.4;120.9806_371.1;261.0717_449.6;303.1096_306.8 4 12 761 761_CNP0409570 0.8791878434228435 0.7673400920148858 InChI=1S/C18H20O5/c1-5-9(2)16(20)14-15-12-8-22-10(3)6-11(12)7-13(19)18(15,4)23-17(14)21/h6-9,14-15H,5H2,1-4H3 448.0;448.0 2 261.0717:C1([C])=[C]C2=[C]C(C3([C])[C](C2=[C]O1)[C]([C]=O)C(=O)O3)=O;303.1096:[C]([C])([C])C([C]1[C]2C3=[C]OC([C])=[C]C3=[C]C(C2([C])OC1=O)=O)=O 316.13107374000003 CNP0236177 C18H20O5 261.0717:[C14H11O5+H]+H+;303.1096:[C17H17O5+H]+H+ UHFFFAOYSA MZMGICPQNSXAGE 207.97376453322423 261.0717_449.6;303.1096_306.8 2 12 761 761_CNP0236177 0.8671559789504655 0.7481184598309829 InChI=1S/C18H20O5/c1-22-13-7-12(8-17(20)21)18-14(19)10-15(23-16(18)9-13)11-5-3-2-4-6-11/h2-6,12-13,15H,7-10H2,1H3,(H,20,21) 2120.0;1684.0;460.0 2 239.1264:[c]([c])[C]([C])OC=1[C][C]([C][C]([C]C(=O)[O])[C]1)O[C];261.0717:[c]([c])[c][C]1[C]C(C=2[C]([C][C]([C]C2O1)[O])[C]C(=O)[O])=O;303.1096:[c]1[c][c][c]c([c]1)[C]2[C]C(C=3[C]([C][C]([C]C3O2)[O])[C]C(=O)[O])=O 316.13107374000003 CNP0212588 C18H20O5 239.1264:[C13H16O4+2H]+H+;261.0717:[C14H14O5-H]+;303.1096:[C17H17O5+H]+H+ UHFFFAOYSA XRCZQBCGHHTFEK 202.76408599907865 239.1264_478.1;261.0717_449.6;303.1096_306.8 3 12 761 761_CNP0212588 0.8652482961477945 0.7475664980774511 InChI=1S/C18H20O5/c1-18(2)8-13(20)17-11(7-16(21)23-15(17)9-18)10-4-5-12(19)14(6-10)22-3/h4-6,11,19H,7-9H2,1-3H3 1244.0;696.0;448.0 2 120.9806:[C]1[C]C(=O)O[C]=C1[C]=O;261.0717:[c]1[c]c([c]c(c1[O])O[C])[C]2[C]C(=O)OC([C])=C2[C]=O;303.1096:[c]1[c]c([c]c(c1[O])O[C])[C]2[C]C(=O)OC=3[C][C]([C])[C]C(C23)=O 316.13107374 CNP0216561 C18H20O5 120.9806:[C6H3O3-2H]+;261.0717:[C14H12O5]+H+;303.1096:[C17H17O5+H]+H+ UHFFFAOYSA FRZCCMRZTWHQLO 202.61448666893165 120.9806_371.1;261.0717_449.6;303.1096_306.8 3 12 761 761_CNP0216561 0.865586062257138 0.7475664980774511 InChI=1S/C18H20O5/c1-18(2)8-13(20)17-11(7-16(21)23-15(17)9-18)10-4-5-14(22-3)12(19)6-10/h4-6,11,19H,7-9H2,1-3H3 1244.0;696.0;448.0 2 120.9806:[C]1[C]C(=O)O[C]=C1[C]=O;261.0717:[c]1[c]c([c]c(c1O[C])[O])[C]2[C]C(=O)OC([C])=C2[C]=O;303.1096:[c]1[c]c([c]c(c1O[C])[O])[C]2[C]C(=O)OC=3[C][C]([C])[C]C(C23)=O 316.13107374 CNP0278096 C18H20O5 120.9806:[C6H3O3-2H]+;261.0717:[C14H12O5]+H+;303.1096:[C17H17O5+H]+H+ UHFFFAOYSA DQVILTBLSGVXCC 202.61448666893165 120.9806_371.1;261.0717_449.6;303.1096_306.8 3 12 761 761_CNP0278096 0.8658414087480584 0.7378158061343361 InChI=1S/C19H16N4O/c1-12-18-15(14-6-2-3-7-16(14)23-18)9-17(22-12)19(24)21-11-13-5-4-8-20-10-13/h2-10,23H,11H2,1H3,(H,21,24) 2650.0;1672.0;448.0 2 239.1264:[c]1[c][c]c2c([c][c]C([N][C][c])=O)c([c][C])nc2[c]1;261.0717:[c]1[c][c]n[c]c1[C][N]C(c2[c]c3c([c])[c]nc3[c]n2)=O;303.1096:[c]1[c][c]c2c3[c]c(C([N][C]c4[c][c][c]n[c]4)=O)n[c]c3nc2[c]1 316.132411132 CNP0384954 C19H16N4O 239.1264:[C15H12N2O+2H]+H+;261.0717:[C15H10N4O-H]+;303.1096:[C18H13N4O+H]+H+ UHFFFAOYSA CVNHGPIVIJJMPQ 199.97173656201545 239.1264_478.1;261.0717_449.6;303.1096_306.8 3 12 761 761_CNP0384954 0.8633130441720902 0.7319128380740236 InChI=1S/C17H20N2O2S/c1-14-7-9-16(10-8-14)22(20,21)19-12-3-2-6-17(19)15-5-4-11-18-13-15/h4-5,7-11,13,17H,2-3,6,12H2,1H3 1834.0;653.0;448.0 2 95.0863:[C]([C][C][C][c][c])[C];261.0717:[c]1[c][c]n[c]c1[C][N]S(c2[c][c]c([C])[c][c]2)(=O)=O;303.1096:[C]1[C][C][C](c2[c][c][c]n[c]2)N([C]1)S(c3[c][c][c][c][c]3)(=O)=O 316.12454888 CNP0158692 C17H20N2O2S 95.0863:[C7H10]+H+;261.0717:[C13H12N2O2S]+H+;303.1096:[C16H17N2O2S+H]+H+ UHFFFAOYSA MIIOCWLCCUPFRX 198.3718429787166 95.0863_335.4;261.0717_449.6;303.1096_306.8 3 12 761 761_CNP0158692 0.8584691486986135 0.7239376753396126 InChI=1S/C18H20O5/c1-10-8-14(22-11(2)17(19)21-3)16-12-6-4-5-7-13(12)18(20)23-15(16)9-10/h8-9,11H,4-7H2,1-3H3 1651.0;696.0;448.0 2 95.0863:[C]1[C][C][c]c([C]1)[c];261.0717:c1([C])[c]c(c2[c][c]c(=O)oc2[c]1)O[C]([C])C(=O)O[C];303.1096:[C]1[C][C]c2c([C]1)c(=O)oc3[c][c][c]c(c23)O[C]([C])C(=O)O[C] 316.13107374000003 CNP0285046 C18H20O5 95.0863:[C7H8+2H]+H+;261.0717:[C14H12O5]+H+;303.1096:[C17H17O5+H]+H+ UHFFFAOYSA ZWNAXHWQBFOLGY 196.21031820775707 95.0863_335.4;261.0717_449.6;303.1096_306.8 3 12 761 761_CNP0285046 0.853200994320581 0.7235880880096569 InChI=1S/C18H20O5/c1-4-10-18-9(8-11(19)21-10)16(2)6-5-7-17(3)13(16)12(14(18)23-18)22-15(17)20/h4,8,10,12-14H,1,5-7H2,2-3H3 1392.0;1244.0;1044.0;448.0 2 95.0863:[C]([C][C])[C]([C])[C]=[C];120.9806:[C]1=[C]C(=O)O[C]C12[C]O2;261.0717:C12=[C]C(=O)O[C]C13[C]([C]4[C](C2([C])[C])[C]([C])C(=O)O4)O3;303.1096:[C](=[C])[C]1C23C(=[C]C(=O)O1)[C]4[C][C][C]C5([C])[C]4[C]([C]2O3)OC5=O 316.13107374000003 CNP0370879 C18H20O5 95.0863:[C7H10]+H+;120.9806:[C6H3O3-2H]+;261.0717:[C14H13O5]+;303.1096:[C17H17O5+H]+H+ UHFFFAOYSA OBPLASPAQYLOAL 196.11556883417344 95.0863_335.4;120.9806_371.1;261.0717_449.6;303.1096_306.8 4 12 761 761_CNP0370879 0.8436276163238668 0.7230546878254164 InChI=1S/C17H20N2O2S/c1-11(2)14-9-16-13(4)18-19(17(16)10-14)22(20,21)15-7-5-12(3)6-8-15/h5-8,14H,1,9-10H2,2-4H3 1774.0;696.0;448.0 2 95.0863:[c]([C])c1[C][C][C][c]1;261.0717:[c]1[c][c][c][c]c1S(n2c3[C][C][C]c3c([C])n2)(=O)=O;303.1096:[c]1[c]c([C])[c][c]c1S(n2c3[C][C]([C]c3c([C])n2)[C]=[C])(=O)=O 316.12454888 CNP0364429 C17H20N2O2S 95.0863:[C7H8+2H]+H+;261.0717:[C13H12N2O2S]+H+;303.1096:[C16H17N2O2S+H]+H+ UHFFFAOYSA JGBFYSBLLQUYAU 195.97100028435625 95.0863_335.4;261.0717_449.6;303.1096_306.8 3 12 761 761_CNP0364429 0.8479604153120233 0.7220442593586476 InChI=1S/C18H20O5/c1-9-10(2)18(12-4-6-14(20)16(22)8-12)23-17(9)11-3-5-13(19)15(21)7-11/h3-10,17-22H,1-2H3 1932.0;696.0;448.0 2 95.0863:[C]([C])([C][C])[C][c][c];261.0717:[c]1[c]c([c]c(c1[O])[O])[C]O[C]c2[c][c]c(c([c]2)[O])[O];303.1096:[c]1[c]c([c]c(c1[O])[O])[C]2[C][C]([C])[C](c3[c][c]c(c([c]3)[O])[O])O2 316.13107374000003 CNP0202456 C18H20O5 95.0863:[C7H10]+H+;261.0717:[C14H12O5]+H+;303.1096:[C17H17O5+H]+H+ UHFFFAOYSA UOYOHSSZOSFAOQ 195.6971417772715 95.0863_335.4;261.0717_449.6;303.1096_306.8 3 12 761 761_CNP0202456 0.8507275553373017 0.7196097107350031 InChI=1S/C18H20O5/c1-10-12-7-11-5-6-18(2,3)23-14(11)9-15(12)22-17(20)13(10)8-16(19)21-4/h7,9H,5-6,8H2,1-4H3 1932.0;708.0;448.0 2 95.0863:[C]([C][c][c])[C]([C])[C];261.0717:c1([C])c2[c]c([C])c([c]c2oc(c1[C]C(=O)O[C])=O)[O];303.1096:[C]1[C]c2[c]c3[c]c([C]C(=O)O[C])c(=O)oc3[c]c2OC1([C])[C] 316.13107374 CNP0368556 C18H20O5 95.0863:[C7H11]+;261.0717:[C14H12O5]+H+;303.1096:[C17H17O5+H]+H+ UHFFFAOYSA KMPNOBRBBQHNRK 195.0373010528425 95.0863_335.4;261.0717_449.6;303.1096_306.8 3 12 761 761_CNP0368556 0.8522734446780077 0.7195379443673489 InChI=1S/C18H20O5/c1-4-21-16(19)8-12-9-17(20)22-15-10-14-11(7-13(12)15)5-6-18(2,3)23-14/h7,9-10H,4-6,8H2,1-3H3 1944.0;708.0;448.0 2 95.0863:[C]([C][c][c])[C]([C])[C];261.0717:[C]([C])OC([C]c1[c]c(=O)oc2[c]c(c([C])[c]c12)[O])=O;303.1096:[C]1[C]c2[c]c3c([C]C(=O)O[C])[c]c(=O)oc3[c]c2OC1([C])[C] 316.13107374 CNP0298987 C18H20O5 95.0863:[C7H10]+H+;261.0717:[C14H12O5]+H+;303.1096:[C17H17O5+H]+H+ UHFFFAOYSA YKYOETIMUPIHCT 195.0178500665025 95.0863_335.4;261.0717_449.6;303.1096_306.8 3 12 761 761_CNP0298987 0.8518757563045125 0.7162094914360354 InChI=1S/C18H20O5/c1-10-4-2-3-5-12-17(21)23-16(18(12)9-22-18)15-11(8-10)13(19)6-7-14(15)20/h4,6-7,12,16,19-20H,2-3,5,8-9H2,1H3 796.0;796.0;448.0 2 95.0863:[C]([C][C]=C([C])[C])[C];261.0717:[C]([C])[C]1C(=O)O[C](c2c([C])c([c][c]c2[O])[O])C31[C]O3;303.1096:[C]1[C][C]=[C][C]c2c([c][c]c(c2[C]3C4([C]O4)[C]([C]1)C(=O)O3)[O])[O] 316.13107374 CNP0370776 C18H20O5 95.0863:[C7H12-H]+;261.0717:[C14H14O5-H]+;303.1096:[C17H17O5+H]+H+ UHFFFAOYSA SYMBLPUAYBNDCM 194.115732617668 95.0863_335.4;261.0717_449.6;303.1096_306.8 3 12 761 761_CNP0370776 0.8508490901495004 0.7139663962702925 InChI=1S/C19H16N4O/c24-19(12-5-6-17-18(9-12)21-11-20-17)23-8-7-16-14(10-23)13-3-1-2-4-15(13)22-16/h1-6,9,11,22H,7-8,10H2,(H,20,21) 1324.0;1977.0;653.0 2 239.1264:[c]1[c][c]c2c3[C]N([C][C]c3nc2[c]1)C(c([c])[c])=O;261.0717:[c]([c])c1[c]c([C][N]C(c2[c][c]c3c([c]2)n[c]n3)=O)[c]n1;303.1096:[c]1[c][c]c2c([C][N]C(c3[c][c]c4c([c]3)n[c]n4)=O)c([C])nc2[c]1 316.132411132 CNP0247973 C19H16N4O 239.1264:[C15H13N2O+H]+H+;261.0717:[C15H10N4O-H]+;303.1096:[C18H14N4O]+H+ UHFFFAOYSA RMZSGBVUWAUOBO 193.50778191799725 239.1264_478.1;261.0717_449.6;303.1096_306.8 3 12 761 761_CNP0247973 0.8552779603318893 0.7033905797632722 InChI=1S/C18H20O5/c1-8-7-10(21-5)16(22-6)12-11(8)17-13(15(20)14(12)19)18(3,4)9(2)23-17/h7,9H,1-6H3 1416.0;1932.0;1144.0;448.0 2 95.0863:[C]([C])C([C])([C])[C]=[C];120.9806:[c]1[c]C(=[C]C(C1=O)=O)[O];261.0717:[c]1[c]c(c(c2c1C(=[C]C(C2=O)=O)O[C][C])O[C])O[C];303.1096:[c]1[c]c(c(c2c1C3=C(C(C2=O)=O)C([C])([C])[C]([C])O3)O[C])O[C] 316.13107374000003 CNP0272799 C18H20O5 95.0863:[C7H10]+H+;120.9806:[C6O3]+H+;261.0717:[C14H11O5+H]+H+;303.1096:[C17H17O5+H]+H+ UHFFFAOYSA CHPHSYLPBKNVHO 190.64139660219527 95.0863_335.4;120.9806_371.1;261.0717_449.6;303.1096_306.8 4 12 761 761_CNP0272799 0.845332035712849 0.6985008890710194 InChI=1S/C18H20O5/c1-8(2)10-7-11(20-4)13-14-12(10)15(21-5)9(3)16(22-6)17(14)23-18(13)19/h7-8H,1-6H3 2648.0;896.0;448.0 2 120.9806:c1([c]O[C])[c][c]OC1=O;261.0717:[c]1[c]c(c2c3c1c([c]c(c3OC2=O)O[C])O[C])O[C];303.1096:[C]([C])c1[c]c(c2c3c1c(c([C])c(c3OC2=O)O[C])O[C])O[C] 316.13107374000003 CNP0243893 C18H20O5 120.9806:[C6H3O3-2H]+;261.0717:[C14H10O5+2H]+H+;303.1096:[C17H17O5+H]+H+ UHFFFAOYSA DRCIWMAHWABTKN 189.3161336695618 120.9806_371.1;261.0717_449.6;303.1096_306.8 3 12 761 761_CNP0243893 0.8380181304933053 0.6973482920787961 InChI=1S/C18H20O5/c1-10(2)16-17(21-5)13-8-12(6-7-15(13)23-16)14(19)9-22-18(20)11(3)4/h6-8,11H,1,9H2,2-5H3 696.0;448.0 2 261.0717:[c]1[c]c([c]c2c1o[c]c2O[C])C([C]OC([C][C])=O)=O;303.1096:[c]1[c]c([c]c2c1oc([C]=[C])c2O[C])C([C]OC([C]([C])[C])=O)=O 316.13107374000003 CNP0165229 C18H20O5 261.0717:[C14H12O5]+H+;303.1096:[C17H17O5+H]+H+ UHFFFAOYSA CGVQDIVBYFHILP 189.0037429344017 261.0717_449.6;303.1096_306.8 2 12 761 761_CNP0165229 0.8389508443939305 0.6973482920787961 InChI=1S/C18H20O5/c1-9(2)17-16(19)13-7-12(11(5)22-18(20)10(3)4)14(21-6)8-15(13)23-17/h7-8,11H,3H2,1-2,4-6H3 696.0;448.0 2 261.0717:[C]([C])=C1C(c2[c]c([C]([C])O[C]=O)c([c]c2O1)O[C])=O;303.1096:[C]([C])=C1C(c2[c]c([C]([C])OC(C(=[C])[C])=O)c([c]c2O1)O[C])=O 316.13107374000003 CNP0210864 C18H20O5 261.0717:[C14H12O5]+H+;303.1096:[C17H17O5+H]+H+ UHFFFAOYSA QCQSZSJHQUUPDV 189.0037429344017 261.0717_449.6;303.1096_306.8 2 12 761 761_CNP0210864 0.8410786257428117 0.6949137434551518 InChI=1S/C18H20O5/c1-6-7-13(19)17-14(21-3)9-11-8-12(20-2)10-15(22-4)16(11)18(17)23-5/h6-10H,1-5H3 708.0;448.0 2 261.0717:c12[c]c([c]c(c1c(c([C]=O)c([c]2)O[C])O[C])O[C])[O];303.1096:[C](=[C])C(c1c([c]c2[c]c([c]c(c2c1O[C])O[C])O[C])O[C])=O 316.13107374 CNP0316546 C18H20O5 261.0717:[C14H12O5]+H+;303.1096:[C17H17O5+H]+H+ UHFFFAOYSA ZMZIJISGTULHCL 188.34390220997275 261.0717_449.6;303.1096_306.8 2 12 761 761_CNP0316546 0.8373362316118006 0.6949137434551518 InChI=1S/C18H20O5/c1-5-6-10-7-14(20)22-17-15(10)12(21-4)8-13-16(17)11(19)9-18(2,3)23-13/h7-8H,5-6,9H2,1-4H3 708.0;448.0 2 261.0717:[C]([C])[C]c1[c]c(=O)oc2c1c([c]c(c2[C]=O)[O])O[C];303.1096:[C]([C])c1[c]c(=O)oc2c1c([c]c3c2C([C]C([C])([C])O3)=O)O[C] 316.13107374000003 CNP0387333 C18H20O5 261.0717:[C14H12O5]+H+;303.1096:[C17H17O5+H]+H+ UHFFFAOYSA ABYUGVJPSYHIQF 188.34390220997275 261.0717_449.6;303.1096_306.8 2 12 761 761_CNP0387333 0.8379915526829103 0.6882683248647795 InChI=1S/C19H16N4O/c20-11-18-21-16-7-3-4-8-17(16)23(18)19(24)13-22-10-9-14-5-1-2-6-15(14)12-22/h1-8H,9-10,12-13H2 2034.0;2449.0;1977.0;653.0 2 95.0863:[c]([c])c([C])[c][C][C];239.1264:[c]([c])[c][c]nC([C]N1[C][C]c([c][c])c([c][c])[C]1)=O;261.0717:[c]1[c][c]c2c([c]1)n(c(C#N)n2)C([C][N][C]c([c][c])[c])=O;303.1096:[c]1[c][c]c([C])c([c]1)[C][N][C]C(n2c3[c][c][c][c]c3nc2C#N)=O 316.132411132 CNP0009927 C19H16N4O 95.0863:[C7H8+2H]+H+;239.1264:[C15H15N2O]+;261.0717:[C15H10N4O-H]+;303.1096:[C18H14N4O]+H+ UHFFFAOYSA BQOZGVUGFRSHPA 186.5427807313468 95.0863_335.4;239.1264_478.1;261.0717_449.6;303.1096_306.8 4 12 761 761_CNP0009927 0.8370015136233764 0.6882683248647795 InChI=1S/C19H16N4O/c20-11-18-21-16-7-3-4-8-17(16)23(18)13-19(24)22-10-9-14-5-1-2-6-15(14)12-22/h1-8H,9-10,12-13H2 2034.0;2449.0;1977.0;653.0 2 95.0863:[c]([c])c([C])[c][C][C];239.1264:[c]([c])[c][c]n[C]C(N1[C][C]c([c][c])c([c][c])[C]1)=O;261.0717:[c]1[c][c]c2c([c]1)n([C]C([N][C]c([c][c])[c])=O)c(C#N)n2;303.1096:[c]1[c][c]c([C])c([c]1)[C][N]C([C]n2c3[c][c][c][c]c3nc2C#N)=O 316.132411132 CNP0300087 C19H16N4O 95.0863:[C7H8+2H]+H+;239.1264:[C15H15N2O]+;261.0717:[C15H10N4O-H]+;303.1096:[C18H14N4O]+H+ UHFFFAOYSA LPRNUUPBTWJJNE 186.5427807313468 95.0863_335.4;239.1264_478.1;261.0717_449.6;303.1096_306.8 4 12 761 761_CNP0300087 0.8367156632164764 0.6879508423831608 InChI=1S/C18H20O5/c1-3-5-11-8-14-12-6-4-7-13(12)18(20)23-16(14)9-15(11)22-10-17(19)21-2/h8-9H,3-7,10H2,1-2H3 1684.0;908.0;448.0 2 95.0863:[C]([C])[C]c([c])[c][c];261.0717:[C]1[C][C]c2c1c3[c][c]c([c]c3oc2=O)O[C]C(=O)[O];303.1096:[C]([C])c1[c]c2c3[C][C][C]c3c(=O)oc2[c]c1O[C]C(=O)O[C] 316.13107374000003 CNP0158484 C18H20O5 95.0863:[C7H9+H]+H+;261.0717:[C14H10O5+2H]+H+;303.1096:[C17H17O5+H]+H+ UHFFFAOYSA OQEAZNIWKIDSGU 186.4567328008885 95.0863_335.4;261.0717_449.6;303.1096_306.8 3 12 761 761_CNP0158484 0.8337207878890727 0.6775366445071276 InChI=1S/C18H20O5/c1-10-6-13(18(21)11(2)17(10)20)5-3-4-12-7-15-16(8-14(12)19)23-9-22-15/h6-8,19-21H,3-5,9H2,1-2H3 1572.0;1268.0;1572.0;448.0 2 95.0863:[C][C][C][c][c][c][C];120.9806:[c]1[c]c(c([c]c1[O])[O])[O];261.0717:[C]([C][C][c]c([c][c][O])[O])c1[c]c2c([c]c1[O])O[C]O2;303.1096:[C]([C][C]c1[c][c]c(c([C])c1[O])[O])c2[c]c3c([c]c2[O])O[C]O3 316.13107374 CNP0138582 C18H20O5 95.0863:[C7H10]+H+;120.9806:[C6H3O3-2H]+;261.0717:[C14H13O5]+;303.1096:[C17H17O5+H]+H+ UHFFFAOYSA MSGWUGYJMGYNEW 183.634151315298 95.0863_335.4;120.9806_371.1;261.0717_449.6;303.1096_306.8 4 12 761 761_CNP0138582 0.8250171782968581 0.6767965259058264 InChI=1S/C18H20O5/c1-11-6-13(16(21-2)8-14(11)19)5-3-4-12-7-17-18(9-15(12)20)23-10-22-17/h6-9,19-20H,3-5,10H2,1-2H3 1572.0;1268.0;1584.0;448.0 2 95.0863:[C][C][C][c][c][c][C];120.9806:[c]1[c]c(c([c]c1[O])[O])[O];261.0717:[C]([C][C][c]c([c][c][O])[O])c1[c]c2c([c]c1[O])O[C]O2;303.1096:[C]([C][C]c1[c][c]c([c]c1O[C])[O])c2[c]c3c([c]c2[O])O[C]O3 316.13107374 CNP0109792 C18H20O5 95.0863:[C7H10]+H+;120.9806:[C6H3O3-2H]+;261.0717:[C14H13O5]+;303.1096:[C17H17O5+H]+H+ UHFFFAOYSA DBMRXJCQGMLFET 183.4335554474221 95.0863_335.4;120.9806_371.1;261.0717_449.6;303.1096_306.8 4 12 761 761_CNP0109792 0.8245523748406847 0.6767965259058264 InChI=1S/C18H20O5/c1-11-6-12(14(19)8-16(11)21-2)4-3-5-13-7-17-18(9-15(13)20)23-10-22-17/h6-9,19-20H,3-5,10H2,1-2H3 1572.0;1268.0;1584.0;448.0 2 95.0863:[C]([C][C])[c][c][c][C];120.9806:[c]1[c]c(c([c]c1[O])[O])[O];261.0717:[C]([C][C]c1[c]c2c([c]c1[O])O[C]O2)[c]c([c][c][O])[O];303.1096:[C]([C][C]c1[c]c2c([c]c1[O])O[C]O2)c3[c][c]c([c]c3[O])O[C] 316.13107374 CNP0404169 C18H20O5 95.0863:[C7H10]+H+;120.9806:[C6H3O3-2H]+;261.0717:[C14H13O5]+;303.1096:[C17H17O5+H]+H+ UHFFFAOYSA FJKDKGIGQHDXSZ 183.4335554474221 95.0863_335.4;120.9806_371.1;261.0717_449.6;303.1096_306.8 4 12 761 761_CNP0404169 0.8245187849040944 0.676665169357134 InChI=1S/C18H20O5/c1-18(2)7-6-12-14(23-18)10-15(21-3)16-13(20)9-11(5-4-8-19)22-17(12)16/h6-7,9-10,19H,4-5,8H2,1-3H3 2144.0;972.0;448.0 2 95.0863:[C](=[C][c][c])[C]([C])[C];261.0717:[C]([C][C][O])c1[c]c(c2c([c]c(c([C])c2o1)[O])O[C])=O;303.1096:[C]([C][C][O])c1[c]c(c2c([c]c3c([C]=[C][C]([C])O3)c2o1)O[C])=O 316.13107374 CNP0130118 C18H20O5 95.0863:[C7H8+2H]+H+;261.0717:[C14H13O5]+;303.1096:[C17H17O5+H]+H+ UHFFFAOYSA YMUXHGHBMNSFNG 183.39795361166256 95.0863_335.4;261.0717_449.6;303.1096_306.8 3 12 761 761_CNP0130118 0.8290445118809409 0.6740423994850661 InChI=1S/C18H20O5/c19-14-8-6-10(9-15(14)20)5-7-13-16(21)11-3-1-2-4-12(11)17(22)18(13)23/h6,8-9,19-23H,1-5,7H2 1244.0;696.0;696.0 2 120.9806:[c]1[c]c([c]c(c1[O])[O])[O];261.0717:[C]([C]c1[c][c]c(c([c]1)[O])[O])c2c([c][c]c(c2[O])[O])[O];303.1096:[C]([C])c1c([C])c(c([C][C]c2[c][c]c(c([c]2)[O])[O])c(c1[O])[O])[O] 316.13107374000003 CNP0371250 C18H20O5 120.9806:[C6H3O3-2H]+;261.0717:[C14H12O5]+H+;303.1096:[C17H18O5]+H+ UHFFFAOYSA WIAOOJALMLCRFP 182.68709889486288 120.9806_371.1;261.0717_449.6;303.1096_306.8 3 12 761 761_CNP0371250 0.8218006251838342 0.6730676381341916 InChI=1S/C18H20O5/c1-8-7-9-11(14(22)12(8)20)18(4)6-5-10(19)17(2,3)16(18)15(23)13(9)21/h7,20,22-23H,5-6H2,1-4H3 2120.0;1144.0;448.0 2 120.9806:c([c])([c]c([c][O])[O])[C]=O;261.0717:[C]([C][C]=O)C1([C])c2c([c][c]c(c2[O])[O])C(C(=[C]1)[O])=O;303.1096:[C]1[C]C(C([C])([C])C2=C(C(c3[c][c]c(c(c3C12[C])[O])[O])=O)[O])=O 316.13107374000003 CNP0190241 C18H20O5 120.9806:[C6H3O3-2H]+;261.0717:[C14H11O5+H]+H+;303.1096:[C17H17O5+H]+H+ UHFFFAOYSA PWQUKZGPBFDVIH 182.4229073196116 120.9806_371.1;261.0717_449.6;303.1096_306.8 3 12 761 761_CNP0190241 0.8284825271408703 0.6717856693923623 InChI=1S/C18H20O5/c1-8-6-5-7-10-11(8)15-13(17(20)22-10)12(9(2)21-15)14(19)16-18(3,4)23-16/h5-7,9,12-13,15-16H,1-4H3 2132.0;1156.0;448.0 2 120.9806:c1([c])[c][C]([C]C(=O)O1)[O];261.0717:[c]1[c][c]c2c([c]1)[C]3[C]([C]([C]([C])O3)C([C][O])=O)C(=O)O2;303.1096:[c]1[c][c]c2c([c]1)[C]3[C]([C]([C]([C])O3)C([C]4C([C])([C])O4)=O)C(=O)O2 316.13107374000003 CNP0346369 C18H20O5 120.9806:[C6H3O3-2H]+;261.0717:[C14H11O5+H]+H+;303.1096:[C17H17O5+H]+H+ UHFFFAOYSA WFKRAFSBECAXFR 182.0754526928736 120.9806_371.1;261.0717_449.6;303.1096_306.8 3 12 761 761_CNP0346369 0.8249469048314968 0.6641623642526749 InChI=1S/C19H16N4O/c20-11-13-6-7-16-17(10-13)22-18(21-16)15-8-9-23(12-15)19(24)14-4-2-1-3-5-14/h1-7,10,15H,8-9,12H2,(H,21,22) 2449.0;1977.0;653.0 2 239.1264:[c]([c])[c]c([c][c])C(N1[C][C][C]([C]1)[c]n[c][c][c])=O;261.0717:[c]([c])c([c])C([N][C][C]c1nc2[c][c]c([c]c2n1)C#N)=O;303.1096:[c]1[c][c][c]c([c]1)C([N][C][C]([C])c2nc3[c][c]c([c]c3n2)C#N)=O 316.132411132 CNP0062594 C19H16N4O 239.1264:[C15H14N2O]+H+;261.0717:[C15H10N4O-H]+;303.1096:[C18H14N4O]+H+ UHFFFAOYSA RWXBVPUOYISHGR 180.0092926100305 239.1264_478.1;261.0717_449.6;303.1096_306.8 3 12 761 761_CNP0062594 0.8348278989594392 0.661607637628182 InChI=1S/C18H20O5/c1-10(2)22-16(19)9-21-14-7-11(3)8-15-17(14)12-5-4-6-13(12)18(20)23-15/h7-8,10H,4-6,9H2,1-3H3 908.0;448.0 2 261.0717:[C]1[C][C]c2c1c3c([c][c][c]c3oc2=O)O[C]C(=O)[O];303.1096:[C]1[C][C]c2c1c3c([c]c([C])[c]c3oc2=O)O[C]C(=O)O[C][C] 316.13107374000003 CNP0157732 C18H20O5 261.0717:[C14H10O5+2H]+H+;303.1096:[C17H17O5+H]+H+ UHFFFAOYSA GFWJBOBNAWTOQM 179.31687979467256 261.0717_449.6;303.1096_306.8 2 12 761 761_CNP0157732 0.8197777838104467 0.661607637628182 InChI=1S/C18H20O5/c1-10(2)22-16(19)9-21-15-8-7-13-12-5-4-6-14(12)18(20)23-17(13)11(15)3/h7-8,10H,4-6,9H2,1-3H3 908.0;448.0 2 261.0717:[C]1[C][C]c2c1c3[c][c]c([c]c3oc2=O)O[C]C(=O)[O];303.1096:[C]1[C][C]c2c1c3[c][c]c(c([C])c3oc2=O)O[C]C(=O)O[C][C] 316.13107374000003 CNP0356271 C18H20O5 261.0717:[C14H10O5+2H]+H+;303.1096:[C17H17O5+H]+H+ UHFFFAOYSA JVFGOVGADBUNEC 179.31687979467256 261.0717_449.6;303.1096_306.8 2 12 761 761_CNP0356271 0.8200775978924226 0.6587414770969832 InChI=1S/C17H20N2O2S/c1-10-5-7-12(8-6-10)22(20,21)19-14-9-13-16(17(13,3)4)15(14)11(2)18-19/h5-8,13,16H,9H2,1-4H3 1921.0;1144.0;448.0 2 95.0863:[c]([C])[c][C][C]([C])[C];261.0717:[c]1[c][c][c][c]c1S(n2c3[C][C][C]c3c([C])n2)(=O)=O;303.1096:[c]1[c][c][c][c]c1S(n2c3[C][C]4[C](c3c([C])n2)C4([C])[C])(=O)=O 316.12454888 CNP0364498 C17H20N2O2S 95.0863:[C7H10]+H+;261.0717:[C13H11N2O2S+H]+H+;303.1096:[C16H17N2O2S+H]+H+ UHFFFAOYSA CNRMRERKEDOXIR 178.54005840656453 95.0863_335.4;261.0717_449.6;303.1096_306.8 3 12 761 761_CNP0364498 0.8146606488094146 0.657036713513619 InChI=1S/C18H20O5/c1-12(5-4-6-13-7-8-23-11-13)9-14-10-15(19)17(21-2)18(22-3)16(14)20/h5,7-8,10-11H,4,6,9H2,1-3H3 1144.0;1520.0;1508.0;448.0 2 95.0863:[C]([C])=C([C])[C][C]=[C];120.9806:C([C])([C]=C([C]=O)O[C])=O;239.1264:[C]([C][C])=C([C])[C][C]C(C(=C([C]=O)O[C])O[C])=O;303.1096:[C]([C][C]c1[c][c]o[c]1)=[C][C]C2=[C]C(C(=C(C2=O)O[C])O[C])=O 316.13107374 CNP0171981 C18H20O5 95.0863:[C7H9+H]+H+;120.9806:[C6H3O3-2H]+;239.1264:[C13H16O4+2H]+H+;303.1096:[C17H17O5+H]+H+ UHFFFAOYSA AROFVSZVAKNDAP 178.07801282369863 95.0863_335.4;120.9806_371.1;239.1264_478.1;303.1096_306.8 4 12 761 761_CNP0171981 0.8114799664774818 0.6455402979151067 InChI=1S/C14H16N6O3/c1-20(2)10-5-3-9(4-6-10)8-15-18-12(21)7-11-13(22)16-14(23)19-17-11/h3-6,8H,7H2,1-2H3,(H,18,21)(H2,16,19,22,23) 1224.0;405.0 2 261.0717:[c][c]c([c][c])[C]=NN=C([C]c1c(nc(nn1)[O])[O])[O];303.1096:[c]1[c]c([c][c]c1[N][C])[C]=NN=C([C]c2c(nc(nn2)[O])[O])[O] 316.128388372 CNP0161291 C14H16N6O3 261.0717:[C11H10N5O3]+H+;303.1096:[C13H13N6O3+H]+H+ UHFFFAOYSA BGVKWUWMVCLWGM 174.96211564128643 261.0717_449.6;303.1096_306.8 2 12 761 761_CNP0161291 0.811115504963653 0.6436304470960093 InChI=1S/C18H20O5/c1-8-7-14(12(5)16(20)10(8)3)23-18(22)15-9(2)6-13(19)11(4)17(15)21/h6-7,19-21H,1-5H3 1784.0;1324.0;448.0 2 95.0863:[c]([C])c([C])[c][c][C];261.0717:c1([C])[c]c(c([C])c(c1C(=O)Oc([c])c([C])[c][O])[O])[O];303.1096:[c]1[c]c(c([C])c(c1[C])[O])OC(c2c([C])[c]c(c([C])c2[O])[O])=O 316.13107374000003 CNP0133251 C18H20O5 95.0863:[C7H8+2H]+H+;261.0717:[C14H14O5-H]+;303.1096:[C17H17O5+H]+H+ UHFFFAOYSA MGMAYCMZWRFXOD 174.44448484279448 95.0863_335.4;261.0717_449.6;303.1096_306.8 3 12 761 761_CNP0133251 0.8060914705838995 0.6269900769353859 InChI=1S/C18H20O5/c1-4-13(11-5-7-14(19)16(9-11)22-2)18(21)12-6-8-15(20)17(10-12)23-3/h5-10,13,19-20H,4H2,1-3H3 1672.0;1572.0;448.0 2 95.0863:[C]([C])[C]c([c][c])[c];261.0717:[c]1[c]c([c]c(c1[O])O[C])C([C][c][c]c([c][O])O[C])=O;303.1096:[c]1[c]c([c]c(c1[O])O[C])[C]([C])C(c2[c][c]c(c([c]2)O[C])[O])=O 316.13107374000003 CNP0211712 C18H20O5 95.0863:[C7H9+H]+H+;261.0717:[C14H13O5]+;303.1096:[C17H17O5+H]+H+ UHFFFAOYSA IDCWSJWOCJZURF 169.93441106775705 95.0863_335.4;261.0717_449.6;303.1096_306.8 3 12 761 761_CNP0211712 0.7998552637136531 0.6269900769353859 InChI=1S/C18H20O5/c1-10-6-12(7-11(2)18(10)22)4-5-14(19)17-15(20)8-13(23-3)9-16(17)21/h6-9,20-22H,4-5H2,1-3H3 1672.0;1572.0;448.0 2 95.0863:[C][C]c([c])[c][c][C];261.0717:[C]([C][c][c][c][c][O])C(c1c([c]c([c]c1[O])O[C])[O])=O;303.1096:[C]([C]c1[c][c]c(c([C])[c]1)[O])C(c2c([c]c([c]c2[O])O[C])[O])=O 316.13107374000003 CNP0412916 C18H20O5 95.0863:[C7H9+H]+H+;261.0717:[C14H13O5]+;303.1096:[C17H17O5+H]+H+ UHFFFAOYSA MHLYJPAHCVLWIK 169.93441106775705 95.0863_335.4;261.0717_449.6;303.1096_306.8 3 12 761 761_CNP0412916 0.8000986292231644 0.6162073107728855 InChI=1S/C17H20N2O2S/c1-13(11-18-2)12-19-14-7-3-5-9-16(14)22(20,21)17-10-6-4-8-15(17)19/h3-10,13,18H,11-12H2,1-2H3 1629.0;405.0 2 261.0717:[c]1[c][c]c2c([c]1)S(c([c][c])[c]N2[C][C]([C])[C])(=O)=O;303.1096:[c]1[c][c]c2c([c]1)S(c3[c][c][c][c]c3N2[C][C]([C])[C][N])(=O)=O 316.12454888 CNP0110442 C17H20N2O2S 261.0717:[C14H13NO2S+H]+H+;303.1096:[C16H17N2O2S+H]+H+ UHFFFAOYSA WNTACAASBIZZQK 167.0119357608716 261.0717_449.6;303.1096_306.8 2 12 761 761_CNP0110442 0.7894006503749939 0.614821687820137 InChI=1S/C18H20O5/c1-21-14-11-15(22-2)18(23-3)17(20)16(14)13(19)10-9-12-7-5-4-6-8-12/h4-8,11,20H,9-10H2,1-3H3 1772.0;1684.0;460.0 2 95.0863:[c]([c])c([c][c])[C][C];261.0717:[c]([c])[c][C][C]C(c1c([c]c(c(c1[O])O[C])O[C])[O])=O;303.1096:[c]1[c][c][c]c([c]1)[C][C]C(c2c([c]c(c(c2[O])O[C])O[C])[O])=O 316.13107374000003 CNP0232771 C18H20O5 95.0863:[C7H8+2H]+H+;261.0717:[C14H14O5-H]+;303.1096:[C17H17O5+H]+H+ UHFFFAOYSA NFGKDMWKUSDLNS 166.63638751999963 95.0863_335.4;261.0717_449.6;303.1096_306.8 3 12 761 761_CNP0232771 0.7928614127293566 0.6147402301839726 InChI=1S/C18H20O5/c1-20-15-11-14(12-16(21-2)17(15)22-3)18(19)23-10-9-13-7-5-4-6-8-13/h4-8,11-12H,9-10H2,1-3H3 1784.0;1684.0;460.0 2 95.0863:[c]([c])c([c][c])[C][C];261.0717:[c]([c])[c][C][C]OC(c1[c]c(c(c([c]1)O[C])O[C])[O])=O;303.1096:[c]1[c][c][c]c([c]1)[C][C]OC(c2[c]c(c(c([c]2)O[C])O[C])[O])=O 316.13107374 CNP0287218 C18H20O5 95.0863:[C7H8+2H]+H+;261.0717:[C14H14O5-H]+;303.1096:[C17H17O5+H]+H+ UHFFFAOYSA YKNLIFSOJRQDDZ 166.61430988920804 95.0863_335.4;261.0717_449.6;303.1096_306.8 3 12 761 761_CNP0287218 0.7949819654172466 0.6005581795211211 InChI=1S/C14H16N6O3/c1-8-4-3-5-10(6-8)7-15-19-12(21)9(2)16-11-13(22)17-14(23)20-18-11/h3-7,9H,1-2H3,(H,16,18)(H,19,21)(H2,17,20,22,23) 1572.0;448.0 2 261.0717:[c]([c])c([c])[C]=NN=C([C][N]c1c(nc(nn1)[O])[O])[O];303.1096:[c]1[c][c]c([c][c]1)[C]=NN=C([C]([C])[N]c2c(nc(nn2)[O])[O])[O] 316.128388372 CNP0010082 C14H16N6O3 261.0717:[C10H9N6O3]+;303.1096:[C13H13N6O3+H]+H+ UHFFFAOYSA JRDJKFGRFKFTBO 162.77051950754122 261.0717_449.6;303.1096_306.8 2 12 761 761_CNP0010082 0.784939009637135 0.6005581795211211 InChI=1S/C18H20O5/c1-8-6-14(19)10(3)18(23-5)12(8)7-13-9(2)16(21)17(22)11(4)15(13)20/h6,19-20H,7H2,1-5H3 1572.0;448.0 2 261.0717:c([C])([c][O])c([c][C]C1=[C]C(C(C([C])=C1[O])=O)=O)O[C];303.1096:[c]1[c]c(c([C])c(c1[C]C2=C([C])C(C(C([C])=C2[O])=O)=O)O[C])[O] 316.13107374000003 CNP0203093 C18H20O5 261.0717:[C14H13O5]+;303.1096:[C17H17O5+H]+H+ UHFFFAOYSA ADUKPOMPYNADQF 162.77051950754122 261.0717_449.6;303.1096_306.8 2 12 761 761_CNP0203093 0.7884622915029245 0.6005581795211211 InChI=1S/C18H20O5/c1-8-6-14(19)10(3)18(23-5)12(8)7-13-9(2)16(21)17(22)11(4)15(13)20/h6,19,22H,7H2,1-5H3 1572.0;448.0 2 261.0717:c([C])([c][O])c([c][C]C1=[C]C(C(=C([C])C1=O)[O])=O)O[C];303.1096:[c]1[c]c(c([C])c(c1[C]C2=C([C])C(C(=C([C])C2=O)[O])=O)O[C])[O] 316.13107374000003 CNP0357028 C18H20O5 261.0717:[C14H13O5]+;303.1096:[C17H17O5+H]+H+ UHFFFAOYSA PTYLZIPGYAECBT 162.77051950754122 261.0717_449.6;303.1096_306.8 2 12 761 761_CNP0357028 0.7889212463408013 0.5946315379400712 InChI=1S/C16H19N3O4/c1-11-3-2-4-13-12(11)5-7-19(13)8-6-14(20)17-9-15(21)18-10-16(22)23/h2-5,7H,6,8-10H2,1H3,(H,17,20)(H,18,21)(H,22,23)/p-1 1672.0;448.0 2 261.0717:[c]1[c]c([c])[c]n1[C][C]C(=N[C]C(=N[C]C(=O)[O])[O])[O-];303.1096:[c]1[c][c]c2c([c][c]n2[C][C]C(=N[C]C(=N[C]C(=O)[O])[O])[O-])[c]1 316.13027963591 CNP0027242 C16H18N3O4- 261.0717:[C12H12N3O4-H]+;303.1096:[C15H15N3O4+H]+H+ UHFFFAOYSA IRMJFGTVQMEGRY 161.16420964119035 261.0717_449.6;303.1096_306.8 2 12 761 761_CNP0027242 0.7926678083642412 0.5946315379400712 InChI=1S/C19H16N4O/c1-15-14-18(23(24)22-17-10-6-3-7-11-17)12-13-19(15)21-20-16-8-4-2-5-9-16/h2-14H,1H3 1672.0;448.0 2 261.0717:[c]1[c][c][c]c([c]1)N=N(c2[c][c]c([c][c]2)N=N[c][c][c])=O;303.1096:[c]1[c][c][c]c([c]1)N=Nc2[c][c]c([c][c]2)N(=Nc3[c][c][c][c][c]3)=O 316.132411132 CNP0035311 C19H16N4O 261.0717:[C15H10N4O-H]+;303.1096:[C18H13N4O+H]+H+ UHFFFAOYSA PTJVCTNAKUVCCH 161.16420964119035 261.0717_449.6;303.1096_306.8 2 12 761 761_CNP0035311 0.7781975894509885 0.5891016595742086 InChI=1S/C18H20O5/c1-19-14-6-4-5-13(17(14)21-3)8-7-12-9-15(20-2)18-16(10-12)22-11-23-18/h4-6,9-10H,7-8,11H2,1-3H3 1684.0;460.0 2 261.0717:[C]([C]c1[c]c(c2c([c]1)O[C]O2)O[C])[c]c([c][O])O[C];303.1096:[c]1[c][c]c(c(c1[C][C]c2[c]c(c3c([c]2)O[C]O3)O[C])O[C])[O] 316.13107374 CNP0129856 C18H20O5 261.0717:[C14H14O5-H]+;303.1096:[C17H17O5+H]+H+ UHFFFAOYSA YQUNWWFJCGVTPZ 159.66543532569824 261.0717_449.6;303.1096_306.8 2 12 761 761_CNP0129856 0.7771168118031234 0.5891016595742086 InChI=1S/C18H20O5/c1-21-16-11-15(20)13(17(22-2)18(16)23-3)9-10-14(19)12-7-5-4-6-8-12/h4-8,11,20H,9-10H2,1-3H3 1684.0;460.0 2 261.0717:[c]([c])[c]C([C][C]c1c([c]c(c(c1O[C])O[C])[O])[O])=O;303.1096:[c]1[c][c][c]c([c]1)C([C][C]c2c([c]c(c(c2O[C])O[C])[O])[O])=O 316.13107374 CNP0160739 C18H20O5 261.0717:[C14H14O5-H]+;303.1096:[C17H17O5+H]+H+ UHFFFAOYSA XXHGGLKQZUXJDI 159.66543532569824 261.0717_449.6;303.1096_306.8 2 12 761 761_CNP0160739 0.7794120419746761 0.5891016595742086 InChI=1S/C18H20O5/c1-21-15-11-16(22-2)18(23-3)17(20)13(15)9-10-14(19)12-7-5-4-6-8-12/h4-8,11,20H,9-10H2,1-3H3 1684.0;460.0 2 261.0717:[c]([c])[c]C([C][C]c1c([c]c(c(c1[O])O[C])O[C])[O])=O;303.1096:[c]1[c][c][c]c([c]1)C([C][C]c2c([c]c(c(c2[O])O[C])O[C])[O])=O 316.13107374 CNP0226291 C18H20O5 261.0717:[C14H14O5-H]+;303.1096:[C17H17O5+H]+H+ UHFFFAOYSA ADHYECILSBTSIG 159.66543532569824 261.0717_449.6;303.1096_306.8 2 12 761 761_CNP0226291 0.7793918423883929 0.5891016595742086 InChI=1S/C18H20O5/c1-21-15-11-13(12-16(22-2)17(15)19)7-6-10-23-18(20)14-8-4-3-5-9-14/h3-5,8-9,11-12,19H,6-7,10H2,1-2H3 1684.0;460.0 2 261.0717:[C]([C][C]OC([c][c][c])=O)c1[c]c(c(c([c]1)O[C])[O])[O];303.1096:[c]1[c][c][c]c([c]1)C(=O)O[C][C][C]c2[c]c(c(c([c]2)O[C])[O])[O] 316.13107374000003 CNP0239790 C18H20O5 261.0717:[C14H14O5-H]+;303.1096:[C17H17O5+H]+H+ UHFFFAOYSA COFCMLKODGVUBA 159.66543532569824 261.0717_449.6;303.1096_306.8 2 12 761 761_CNP0239790 0.7822234364896303 0.5891016595742086 InChI=1S/C18H20O5/c1-20-15-10-14-16(18(22-3)17(15)21-2)12(19)9-13(23-14)11-7-5-4-6-8-11/h4-8,10,12-13,19H,9H2,1-3H3 1684.0;460.0 2 261.0717:[c]([c])[c][C]1[C][C](c2c([c]c(c(c2O[C])O[C])[O])O1)[O];303.1096:[c]1[c][c][c]c([c]1)[C]2[C][C](c3c([c]c(c(c3O[C])O[C])[O])O2)[O] 316.13107374 CNP0240259 C18H20O5 261.0717:[C14H14O5-H]+;303.1096:[C17H17O5+H]+H+ UHFFFAOYSA DZPHJRLNLJWYER 159.66543532569824 261.0717_449.6;303.1096_306.8 2 12 761 761_CNP0240259 0.779125413944676 0.5891016595742086 InChI=1S/C18H20O5/c1-21-15-11-10-13(18(23-3)16(15)20)7-4-6-12-8-5-9-14(19)17(12)22-2/h4-6,8-11,19-20H,7H2,1-3H3 1684.0;460.0 2 261.0717:[C](=[C][C]c1[c][c]c(c(c1O[C])[O])[O])[c]c([c][O])O[C];303.1096:[C](=[C][C]c1[c][c]c(c(c1O[C])[O])[O])c2[c][c][c]c(c2O[C])[O] 316.13107374 CNP0265542 C18H20O5 261.0717:[C14H14O5-H]+;303.1096:[C17H17O5+H]+H+ UHFFFAOYSA MFXCDAODRNXRCE 159.66543532569824 261.0717_449.6;303.1096_306.8 2 12 761 761_CNP0265542 0.7790187184289709 0.5891016595742086 InChI=1S/C18H20O5/c1-21-16-13(11-15(20)17(22-2)18(16)23-3)9-6-8-12-7-4-5-10-14(12)19/h4-8,10-11,19-20H,9H2,1-3H3 1684.0;460.0 2 261.0717:[C](=[C][C]c1[c]c(c(c(c1[O])O[C])O[C])[O])c([c])[c][O];303.1096:[c]1[c][c]c([C]=[C][C]c2[c]c(c(c(c2[O])O[C])O[C])[O])c([c]1)[O] 316.13107374 CNP0306125 C18H20O5 261.0717:[C14H14O5-H]+;303.1096:[C17H17O5+H]+H+ UHFFFAOYSA VYLCBHNYHRQVPC 159.66543532569824 261.0717_449.6;303.1096_306.8 2 12 761 761_CNP0306125 0.7784756896704722 0.5891016595742086 InChI=1S/C18H20O5/c1-21-16-12(8-5-9-14(16)19)6-4-7-13-10-11-15(20)18(23-3)17(13)22-2/h4-6,8-11,19-20H,7H2,1-3H3 1684.0;460.0 2 261.0717:[C](=[C][C]c1[c][c]c(c(c1O[C])O[C])[O])[c]c([c][O])[O];303.1096:[C](=[C][C]c1[c][c]c(c(c1O[C])O[C])[O])c2[c][c][c]c(c2[O])[O] 316.13107374 CNP0308734 C18H20O5 261.0717:[C14H14O5-H]+;303.1096:[C17H17O5+H]+H+ UHFFFAOYSA IDKTZIKUYHCIQO 159.66543532569824 261.0717_449.6;303.1096_306.8 2 12 761 761_CNP0308734 0.778499511086061 0.5843505243664567 InChI=1S/C18H20O5/c1-5-13(11-6-8-12(19)9-7-11)14-10-15(20)17(22-3)18(23-4)16(14)21-2/h5-10,13,19-20H,1H2,2-4H3 1772.0;460.0 2 261.0717:[c]([c][c][C]c1[c]c(c(c(c1O[C])O[C])O[C])[O])[c][O];303.1096:[C](=[C])[C](c1[c][c]c([c][c]1)[O])c2[c]c(c(c(c2[O])O[C])O[C])[O] 316.13107374 CNP0325438 C18H20O5 261.0717:[C14H15O5-2H]+;303.1096:[C17H17O5+H]+H+ UHFFFAOYSA YMGWJOIJYYZHCV 158.3777253712139 261.0717_449.6;303.1096_306.8 2 12 761 761_CNP0325438 0.7754328471726764 0.5819488718928373 InChI=1S/C18H20O5/c1-8-12(23-4)6-10-5-11-7-18(3,22)9(2)16(20)14(11)17(21)13(10)15(8)19/h5-6,9,19,21-22H,7H2,1-4H3 1920.0;448.0 2 261.0717:c1([c]c([C][C]([C])[O])c([C]=O)c(c1[c][O])[O])[c][c]O[C];303.1096:[C]1([C])C(c2c([c]c3[c]c([c]c(c3c2[O])[O])O[C])[C]C1([C])[O])=O 316.13107374000003 CNP0260440 C18H20O5 261.0717:[C14H13O5]+;303.1096:[C17H17O5+H]+H+ UHFFFAOYSA ARRDBBNYVHXBPR 157.7268005580354 261.0717_449.6;303.1096_306.8 2 12 761 761_CNP0260440 0.7802137440820324 0.5811876607233962 InChI=1S/C18H20O5/c1-11-16(22-2)10-15(21)17(18(11)23-3)14(20)9-6-12-4-7-13(19)8-5-12/h4-5,7-8,10,19,21H,6,9H2,1-3H3 1772.0;2648.0;448.0 2 95.0863:[c][c]c([c][c])[C][C];261.0717:[c]([c][c][C][C]C(c(c([c][c]O[C])[O])[c]O[C])=O)[c][O];303.1096:[c]1[c]c([c][c]c1[O])[C][C]C(c2c([c]c([c]c2O[C])O[C])[O])=O 316.13107374 CNP0161208 C18H20O5 95.0863:[C7H8+2H]+H+;261.0717:[C14H15O5-2H]+;303.1096:[C17H17O5+H]+H+ UHFFFAOYSA UGDVCQOJXJBRNX 157.52048792800235 95.0863_335.4;261.0717_449.6;303.1096_306.8 3 12 761 761_CNP0161208 0.7761037257575446 0.5811876607233962 InChI=1S/C18H20O5/c1-10-16(21)15(17(22)11(2)18(10)23-3)14(20)9-6-12-4-7-13(19)8-5-12/h4-5,7-8,19,21-22H,6,9H2,1-3H3 1772.0;2648.0;448.0 2 95.0863:[c][c]c([c][c])[C][C];261.0717:[c]([c][c][C][C]C(c([c][O])c(c([C])[c]O[C])[O])=O)[c][O];303.1096:[c]1[c]c([c][c]c1[O])[C][C]C(c2c([c]c(c([C])c2[O])O[C])[O])=O 316.13107374 CNP0208251 C18H20O5 95.0863:[C7H8+2H]+H+;261.0717:[C14H15O5-2H]+;303.1096:[C17H17O5+H]+H+ UHFFFAOYSA GFHICTQGQGHRRY 157.52048792800235 95.0863_335.4;261.0717_449.6;303.1096_306.8 3 12 761 761_CNP0208251 0.7759067284390493 0.5726423468783559 InChI=1S/C18H20O5/c1-20-12-9-17(22-3)14-6-7-15(23-18(14)10-12)13-5-4-11(19)8-16(13)21-2/h4-5,8-10,15,19H,6-7H2,1-3H3 2020.0;460.0 2 261.0717:[c]([c]c([c][C]Oc1[c]c([c]c([c]1)O[C])O[C])O[C])[O];303.1096:[c]1[c]c([c]c(c1[C]2[C][C]c3c([c]c([c]c3O2)[O])O[C])O[C])[O] 316.13107374000003 CNP0125246 C18H20O5 261.0717:[C14H14O5-H]+;303.1096:[C17H17O5+H]+H+ UHFFFAOYSA BLXOGOSNTKMTGW 155.20443392800303 261.0717_449.6;303.1096_306.8 2 12 761 761_CNP0125246 0.7708338271673404 0.5726423468783559 InChI=1S/C18H20O5/c1-20-11-4-5-13(15(19)8-11)16-7-6-14-17(22-3)9-12(21-2)10-18(14)23-16/h4-5,8-10,16,19H,6-7H2,1-3H3 2020.0;460.0 2 261.0717:[c]([c]c([c][C]Oc1[c]c([c]c([c]1)O[C])O[C])[O])O[C];303.1096:[c]1[c]c([c]c(c1[C]2[C][C]c3c([c]c([c]c3O2)O[C])O[C])[O])[O] 316.13107374000003 CNP0346249 C18H20O5 261.0717:[C14H14O5-H]+;303.1096:[C17H17O5+H]+H+ UHFFFAOYSA JCLYSCYJVYARSD 155.20443392800303 261.0717_449.6;303.1096_306.8 2 12 761 761_CNP0346249 0.7708059068777294 0.5699764183016834 InChI=1S/C17H20N2O2S/c1-20-15-7-3-13(4-8-15)11-18-17(22)19-12-14-5-9-16(21-2)10-6-14/h3-10H,11-12H2,1-2H3,(H2,18,19,22) 1596.0;460.0 2 239.1264:[c][c]c([c][c])[C]N=[C][N][C]c1[c][c]c([c][c]1)O[C];303.1096:[c]1[c]c([c][c]c1[O])[C]N=C([N][C]c2[c][c]c([c][c]2)O[C])[S] 316.12454888 CNP0244036 C17H20N2O2S 239.1264:[C15H16N2O-H]+;303.1096:[C16H17N2O2S+H]+H+ UHFFFAOYSA AEVPFOZAPNAKHW 154.48188181866203 239.1264_478.1;303.1096_306.8 2 12 761 761_CNP0244036 0.7653259382417663 0.5685022497162725 InChI=1S/C18H20O5/c1-20-13-7-10-5-6-11-8-15(22-3)17(19)18(23-4)16(11)12(10)9-14(13)21-2/h7-9,19H,5-6H2,1-4H3 2120.0;460.0 2 261.0717:[c]1[c]c(c([c]c1-[c]c(c([c]O[C])[O])O[C])O[C])O[C];303.1096:[C]1[C]c2[c]c(c([c]c2-c3c1[c]c(c(c3O[C])[O])O[C])O[C])[O] 316.13107374000003 CNP0227039 C18H20O5 261.0717:[C14H15O5-2H]+;303.1096:[C17H17O5+H]+H+ UHFFFAOYSA YIVXDBMXXMCZQI 154.08233487271855 261.0717_449.6;303.1096_306.8 2 12 761 761_CNP0227039 0.7676204040952045 0.5685022497162725 InChI=1S/C18H20O5/c1-20-13-7-10-5-6-11-8-15(22-3)18(23-4)17(19)16(11)12(10)9-14(13)21-2/h7-9,19H,5-6H2,1-4H3 2120.0;460.0 2 261.0717:[c]1[c]c(c([c]c1-[c]c(c([c]O[C])O[C])[O])O[C])O[C];303.1096:[C]1[C]c2[c]c(c([c]c2-c3c1[c]c(c(c3[O])O[C])O[C])O[C])[O] 316.13107374000003 CNP0233456 C18H20O5 261.0717:[C14H15O5-2H]+;303.1096:[C17H17O5+H]+H+ UHFFFAOYSA WINFXCCVLVWQDW 154.08233487271855 261.0717_449.6;303.1096_306.8 2 12 761 761_CNP0233456 0.7673763913720627 0.5685022497162725 InChI=1S/C18H20O5/c1-20-15-8-12-10(7-14(15)19)5-6-11-13(12)9-16(21-2)18(23-4)17(11)22-3/h7-9,19H,5-6H2,1-4H3 2120.0;460.0 2 261.0717:[c]([c]c([c][O])O[C])-c1[c]c(c(c([c]1)O[C])O[C])O[C];303.1096:[C]1[C]c2[c]c(c([c]c2-c3[c]c(c(c(c13)O[C])O[C])O[C])[O])[O] 316.13107374000003 CNP0239990 C18H20O5 261.0717:[C14H15O5-2H]+;303.1096:[C17H17O5+H]+H+ UHFFFAOYSA RBPOCCPKKHFHGF 154.08233487271855 261.0717_449.6;303.1096_306.8 2 12 761 761_CNP0239990 0.7674193670532614 0.5685022497162725 InChI=1S/C18H20O5/c1-20-14-9-12-10(7-13(14)19)5-6-11-8-15(21-2)17(22-3)18(23-4)16(11)12/h7-9,19H,5-6H2,1-4H3 2120.0;460.0 2 261.0717:[c]1[c]c(c([c]c1-[c]c(c([c]O[C])O[C])O[C])O[C])[O];303.1096:[C]1[C]c2[c]c(c([c]c2-c3c1[c]c(c(c3O[C])O[C])O[C])[O])[O] 316.13107374000003 CNP0288814 C18H20O5 261.0717:[C14H15O5-2H]+;303.1096:[C17H17O5+H]+H+ UHFFFAOYSA SMTIGAXALFVTMH 154.08233487271855 261.0717_449.6;303.1096_306.8 2 12 761 761_CNP0288814 0.7676204040952045 0.5685022497162725 InChI=1S/C18H20O5/c1-20-14-8-10-5-6-11-7-13(19)17(22-3)18(23-4)16(11)12(10)9-15(14)21-2/h7-9,19H,5-6H2,1-4H3 2120.0;460.0 2 261.0717:[c]1[c]c(c([c]c1-[c]c(c([c][O])O[C])O[C])O[C])O[C];303.1096:[C]1[C]c2[c]c(c([c]c2-c3c1[c]c(c(c3O[C])O[C])[O])O[C])[O] 316.13107374000003 CNP0295344 C18H20O5 261.0717:[C14H15O5-2H]+;303.1096:[C17H17O5+H]+H+ UHFFFAOYSA QDIDPQAOQDLMCP 154.08233487271855 261.0717_449.6;303.1096_306.8 2 12 761 761_CNP0295344 0.7674829969863407 0.5646876563278516 InChI=1S/C18H20O5/c19-13(18-14(20)6-3-7-15(18)21)5-2-1-4-12-8-9-16-17(10-12)23-11-22-16/h8-10,20H,1-7,11H2 1572.0;1416.0;696.0 2 95.0863:[C]([C][C]c([c])[c])[C];261.0717:[C]([C][C]c1[c][c]c(c([c]1)[O])[O])[C]C(C(=[C][O])[C]=O)=O;303.1096:[C]([C][C]c1[c][c]c2c([c]1)O[C]O2)[C]C(C(=C([C])[O])C([C])=O)=O 316.13107374 CNP0353213 C18H20O5 95.0863:[C7H10]+H+;261.0717:[C14H12O5]+H+;303.1096:[C17H18O5]+H+ UHFFFAOYSA RLKDGAPTORBSIH 153.04845777518506 95.0863_335.4;261.0717_449.6;303.1096_306.8 3 12 761 761_CNP0353213 0.7689435290733395 0.5588291342731501 InChI=1S/C18H20O5/c1-20-13-6-4-11-5-7-15(23-16(11)10-13)12-8-14(19)18(22-3)17(9-12)21-2/h4,6,8-10,15,19H,5,7H2,1-3H3 2384.0;460.0 2 261.0717:c1([c]c(c(c([c]1)O[C])O[C])[O])[C]O[c][c]c([c])O[C];303.1096:[c]1[c]c2[C][C][C](c3[c]c(c(c([c]3)O[C])O[C])[O])Oc2[c]c1[O] 316.13107374000003 CNP0121530 C18H20O5 261.0717:[C14H15O5-2H]+;303.1096:[C17H17O5+H]+H+ UHFFFAOYSA NOBIKWFGKRXGGQ 151.4606104842689 261.0717_449.6;303.1096_306.8 2 12 761 761_CNP0121530 0.7630542774426431 0.5554676324774678 InChI=1S/C18H20O5/c1-10-15(21-2)9-16(22-3)13-8-14(20)18(23-17(10)13)11-4-6-12(19)7-5-11/h4-7,9,14,18-20H,8H2,1-3H3 2648.0;448.0 2 261.0717:[c]([c][c][C]1[C]([C]c(c([c][c]O[C])O[C])[c]O1)[O])[c][O];303.1096:[c]1[c]c([c][c]c1[O])[C]2[C]([C]c3c([c]c([c]c3O2)O[C])O[C])[O] 316.13107374 CNP0160341 C18H20O5 261.0717:[C14H15O5-2H]+;303.1096:[C17H17O5+H]+H+ UHFFFAOYSA ZCERTFNXYPDOND 150.54953573370096 261.0717_449.6;303.1096_306.8 2 12 761 761_CNP0160341 0.762634821267783 0.5410225226676876 InChI=1S/C18H20O5/c1-2-3-12-8-11(4-6-15(12)20)14-9-13(5-7-16(14)21)18(23)17(22)10-19/h2,4-9,17-23H,1,3,10H2 1672.0;612.0 2 261.0717:[c]1[c]c([c][c]c1[O])-[c]c([c][c][c][C]([C]([C][O])[O])[O])[O];303.1096:[C]([C])c1[c]c([c][c]c1[O])-c2[c]c([c][c]c2[O])[C]([C]([C][O])[O])[O] 316.13107374 CNP0247865 C18H20O5 261.0717:[C14H14O5-H]+;303.1096:[C17H18O5]+H+ UHFFFAOYSA LKYOLPWSGNGKSH 146.63444788999485 261.0717_449.6;303.1096_306.8 2 12 761 761_CNP0247865 0.7560149142292556 0.5410225226676876 InChI=1S/C18H20O5/c1-2-3-11-4-6-15(20)13(8-11)14-9-12(5-7-16(14)21)18(23)17(22)10-19/h2,4-9,17-23H,1,3,10H2 1672.0;612.0 2 261.0717:[c]([c][c])c([c]-c1[c]c([c][c]c1[O])[C]([C]([C][O])[O])[O])[O];303.1096:[C]([C])c1[c][c]c(c([c]1)-c2[c]c([c][c]c2[O])[C]([C]([C][O])[O])[O])[O] 316.13107374 CNP0265239 C18H20O5 261.0717:[C14H14O5-H]+;303.1096:[C17H18O5]+H+ UHFFFAOYSA BVHBMPTTZTZCCL 146.63444788999485 261.0717_449.6;303.1096_306.8 2 12 761 761_CNP0265239 0.7558443874437581 0.5383876068526592 InChI=1S/C18H20O5/c1-20-15-7-6-14(17(21-2)18(15)22-3)12-8-11-4-5-13(19)9-16(11)23-10-12/h4-7,9,12,19H,8,10H2,1-3H3 2396.0;460.0 2 239.1264:[c]1[c]c([C]([C][c])[C][O])c(c(c1O[C])O[C])O[C];303.1096:[c]1[c]c2[C][C]([C]Oc2[c]c1[O])c3[c][c]c(c(c3O[C])O[C])[O] 316.13107374 CNP0114699 C18H20O5 239.1264:[C13H16O4+2H]+H+;303.1096:[C17H17O5+H]+H+ UHFFFAOYSA NAIULWLSYSLHJW 145.92030123327493 239.1264_478.1;303.1096_306.8 2 12 761 761_CNP0114699 0.7527124515308565 0.5383876068526592 InChI=1S/C18H20O5/c1-20-16-9-18(22-3)17(21-2)8-14(16)12-6-11-4-5-13(19)7-15(11)23-10-12/h4-5,7-9,12,19H,6,10H2,1-3H3 2396.0;460.0 2 239.1264:[c][C][C]([C][O])c1[c]c(c([c]c1O[C])O[C])O[C];303.1096:[c]1[c]c2[C][C]([C]Oc2[c]c1[O])c3[c]c(c([c]c3[O])O[C])O[C] 316.13107374 CNP0146432 C18H20O5 239.1264:[C13H16O4+2H]+H+;303.1096:[C17H17O5+H]+H+ UHFFFAOYSA RXXVCVOYIGXBFH 145.92030123327493 239.1264_478.1;303.1096_306.8 2 12 761 761_CNP0146432 0.7526385509016131 0.4380286884771386 InChI=1S/C18H20O5/c1-20-12-6-11(7-13(8-12)21-2)17-5-4-15-16(19)9-14(22-3)10-18(15)23-17/h6-10,17,19H,4-5H2,1-3H3 1268.0;460.0 2 120.9806:c1([c]c([c]c([c]1)[O])[O])[O];303.1096:[C]1[C]c2c([c]c([c]c2O[C]1c3[c]c([c]c([c]3)O[C])[O])O[C])[O] 316.13107374000003 CNP0246052 C18H20O5 120.9806:[C6H3O3-2H]+;303.1096:[C17H17O5+H]+H+ UHFFFAOYSA RZUPNNLCPKZXDD 118.7198170200316 120.9806_371.1;303.1096_306.8 2 12 761 761_CNP0246052 0.6997608853887914 0.4330177691000139 InChI=1S/C18H20O5/c1-6-18(3,4)14-8-12-7-13(10-22-11(2)19)15(21-5)9-16(12)23-17(14)20/h6-9H,1,10H2,2-5H3 696.0;448.0 2 95.0863:[C](=[C])C([C])([C])[c][c];303.1096:[C](=[C])C([C])([C])c1[c]c2[c]c([C]O[C]=O)c([c]c2oc1=O)O[C] 316.13107374 CNP0280146 C18H20O5 95.0863:[C7H10]+H+;303.1096:[C17H17O5+H]+H+ UHFFFAOYSA QGPSKHLFHQTMPB 117.36169722741576 95.0863_335.4;303.1096_306.8 2 12 761 761_CNP0280146 0.702933676089168 0.4188331896285223 InChI=1S/C18H20O5/c1-12(16-9-8-15(21-2)10-17(16)22-3)13-4-6-14(7-5-13)23-11-18(19)20/h4-10,12H,11H2,1-3H3,(H,19,20) 1772.0;448.0 2 95.0863:[c][c]c([c][c])[C][C];303.1096:[c]1[c]c([c][c]c1O[C]C(=O)[O])[C]c2[c][c]c([c]c2O[C])O[C] 316.13107374 CNP0035210 C18H20O5 95.0863:[C7H8+2H]+H+;303.1096:[C17H17O5+H]+H+ UHFFFAOYSA DUITYRFCOGXFAL 113.51722145753824 95.0863_335.4;303.1096_306.8 2 12 761 761_CNP0035210 0.688937454398869 0.4146913786029148 InChI=1S/C18H20O5/c1-20-13-9-15(19)14(17(10-13)21-2)5-3-4-12-6-7-16-18(8-12)23-11-22-16/h6-10,19H,3-5,11H2,1-2H3 1672.0;460.0 2 95.0863:[C]([C][C])c([c][c])[c];303.1096:[C]([C][C]c1c([c]c([c]c1O[C])[O])[O])c2[c][c]c3c([c]2)O[C]O3 316.13107374 CNP0157357 C18H20O5 95.0863:[C7H9+H]+H+;303.1096:[C17H17O5+H]+H+ UHFFFAOYSA XXALTKSNDRQMLU 112.39465789029524 95.0863_335.4;303.1096_306.8 2 12 761 761_CNP0157357 0.6872007015892841 0.4139795094345785 InChI=1S/C18H20O5/c1-21-13-7-4-12(5-8-13)6-9-15(19)18-16(20)10-14(22-2)11-17(18)23-3/h4-5,7-8,10-11,20H,6,9H2,1-3H3 1772.0;460.0 2 95.0863:[c][c]c([c][c])[C][C];303.1096:[c]1[c]c([c][c]c1[O])[C][C]C(c2c([c]c([c]c2O[C])O[C])[O])=O 316.13107374 CNP0266889 C18H20O5 95.0863:[C7H8+2H]+H+;303.1096:[C17H17O5+H]+H+ UHFFFAOYSA KGFYDIZALLKOLQ 112.20171852438084 95.0863_335.4;303.1096_306.8 2 12 761 761_CNP0266889 0.6881125732902701 0.4095544955592276 InChI=1S/C18H20O5/c1-20-14-7-6-12(15(19)9-14)4-3-5-13-8-17-18(23-11-22-17)10-16(13)21-2/h6-10,19H,3-5,11H2,1-2H3 2648.0;460.0 2 95.0863:[C]([C][C][c][c])[c][c];303.1096:[C]([C][C]c1[c]c2c([c]c1O[C])O[C]O2)c3[c][c]c([c]c3[O])[O] 316.13107374 CNP0157575 C18H20O5 95.0863:[C7H8+2H]+H+;303.1096:[C17H17O5+H]+H+ UHFFFAOYSA RHDHZTUVIZRWPZ 111.00239790586346 95.0863_335.4;303.1096_306.8 2 12 761 761_CNP0157575 0.6843727380669231 0.3931131613825939 InChI=1S/C18H20O5/c1-12(19)17(13-4-8-15(21-2)9-5-13)23-18(20)14-6-10-16(22-3)11-7-14/h4-12,17,19H,1-3H3 448.0 2 303.1096:[c]1[c]c([c][c]c1O[C])[C]([C][O])OC(c2[c][c]c([c][c]2)O[C])=O 316.13107374 CNP0144114 C18H20O5 303.1096:[C17H17O5+H]+H+ UHFFFAOYSA PCUOEOPTDCUNQQ 106.54626926323688 303.1096_306.8 1 12 761 761_CNP0144114 0.680844612889734 0.3931131613825939 InChI=1S/C18H20O5/c1-11-14(19)7-6-12(18(11)20)4-3-5-13-8-16-17(23-10-22-16)9-15(13)21-2/h6-9,19-20H,3-5,10H2,1-2H3 448.0 2 303.1096:[C]([C][C]c1[c]c2c([c]c1O[C])O[C]O2)c3[c][c]c([c]c3[O])[O] 316.13107374 CNP0196323 C18H20O5 303.1096:[C17H17O5+H]+H+ UHFFFAOYSA ZHXRQKSQLJACJY 106.54626926323688 303.1096_306.8 1 12 761 761_CNP0196323 0.6761521134567318 0.3931131613825939 InChI=1S/C18H20O5/c1-12(17(19)13-4-8-15(21-2)9-5-13)23-18(20)14-6-10-16(22-3)11-7-14/h4-12,17,19H,1-3H3 448.0 2 303.1096:[c]1[c]c([c][c]c1O[C])[C]([C]OC(c2[c][c]c([c][c]2)O[C])=O)[O] 316.13107374 CNP0270225 C18H20O5 303.1096:[C17H17O5+H]+H+ UHFFFAOYSA MHJLKHNHGMUAPQ 106.54626926323688 303.1096_306.8 1 12 761 761_CNP0270225 0.6813679993663349 0.3931131613825939 InChI=1S/C18H20O5/c1-10-12-8-16(21-3)17(22-4)9-15(12)23-18(10)11-5-6-14(20-2)13(19)7-11/h5-10,18-19H,1-4H3 448.0 2 303.1096:[c]1[c]c([c]c(c1O[C])[O])[C]2[C]c3[c]c(c([c]c3O2)O[C])O[C] 316.13107374000003 CNP0399673 C18H20O5 303.1096:[C17H17O5+H]+H+ UHFFFAOYSA XZHWXGQZQLTSGY 106.54626926323688 303.1096_306.8 1 12 761 761_CNP0399673 0.6771538290858464 0.3882594811886501 InChI=1S/C13H20N2O7/c1-22-11-8(4-13(21,6-16)5-9(11)17)15-7(12(19)20)2-3-10(14)18/h7,15-16,21H,2-6H2,1H3,(H2,14,18)(H,19,20) 460.0 2 303.1096:[C]([C][C](C(=O)[O])[N]C=1[C]C([C]C(C1[O])=O)([C][O])[O])C(=[N])[O] 316.12705098000004 CNP0064784 C13H20N2O7 303.1096:[C12H17N2O7+H]+H+ UHFFFAOYSA SXISJFYKHXHKLN 105.23076633007946 303.1096_306.8 1 12 761 761_CNP0064784 0.6737306470222204 0.3882594811886501 InChI=1S/C18H20O5/c1-20-15-8-7-12(9-14(15)19)5-6-13-10-16(21-2)18(23-4)17(11-13)22-3/h5-11,19H,1-4H3 460.0 2 303.1096:[C](=[C]c1[c][c]c(c([c]1)[O])[O])c2[c]c(c(c([c]2)O[C])O[C])O[C] 316.13107374 CNP0106770 C18H20O5 303.1096:[C17H17O5+H]+H+ UHFFFAOYSA HVXBOLULGPECHP 105.23076633007946 303.1096_306.8 1 12 761 761_CNP0106770 0.672319336493984 0.3882594811886501 InChI=1S/C18H20O5/c1-21-14-10-17(22-2)15(18(11-14)23-3)8-9-16(20)12-4-6-13(19)7-5-12/h4-7,10-11,19H,8-9H2,1-3H3 460.0 2 303.1096:[c]1[c]c([c][c]c1[O])C([C][C]c2c([c]c([c]c2O[C])[O])O[C])=O 316.13107374 CNP0118602 C18H20O5 303.1096:[C17H17O5+H]+H+ UHFFFAOYSA ZPFRAPVRYLGYEC 105.23076633007946 303.1096_306.8 1 12 761 761_CNP0118602 0.6744340405976859 0.3882594811886501 InChI=1S/C18H20O5/c1-20-14-9-12(10-15(11-14)21-2)5-6-13-7-8-16(19)18(23-4)17(13)22-3/h5-11,19H,1-4H3 460.0 2 303.1096:[C](=[C]c1[c]c([c]c([c]1)O[C])[O])c2[c][c]c(c(c2O[C])O[C])[O] 316.13107374 CNP0121200 C18H20O5 303.1096:[C17H17O5+H]+H+ UHFFFAOYSA IIIHHROCXRCVMQ 105.23076633007946 303.1096_306.8 1 12 761 761_CNP0121200 0.6725766037705615 0.3882594811886501 InChI=1S/C18H20O5/c1-20-16-8-11(4-6-13(16)19)14-7-5-12-9-17(21-2)18(22-3)10-15(12)23-14/h4,6,8-10,14,19H,5,7H2,1-3H3 460.0 2 303.1096:[c]1[c]c([c]c(c1[O])[O])[C]2[C][C]c3[c]c(c([c]c3O2)O[C])O[C] 316.13107374000003 CNP0125610 C18H20O5 303.1096:[C17H17O5+H]+H+ UHFFFAOYSA JLLHPTPUDAXLAG 105.23076633007946 303.1096_306.8 1 12 761 761_CNP0125610 0.6738261566898064 0.3882594811886501 InChI=1S/C18H20O5/c1-20-13-5-4-11-8-12(10-23-16(11)9-13)14-6-7-15(21-2)18(22-3)17(14)19/h4-7,9,12,19H,8,10H2,1-3H3 460.0 2 303.1096:[c]1[c]c2[C][C]([C]Oc2[c]c1[O])c3[c][c]c(c(c3[O])O[C])O[C] 316.13107374000003 CNP0137927 C18H20O5 303.1096:[C17H17O5+H]+H+ UHFFFAOYSA BLHQCBJSTMDZQA 105.23076633007946 303.1096_306.8 1 12 761 761_CNP0137927 0.6741241622900171 0.3882594811886501 InChI=1S/C18H20O5/c1-20-12-9-16(21-2)13-5-7-15(23-17(13)10-12)11-4-6-14(19)18(8-11)22-3/h4,6,8-10,15,19H,5,7H2,1-3H3 460.0 2 303.1096:[c]1[c]c([c]c(c1[O])O[C])[C]2[C][C]c3c([c]c([c]c3O2)[O])O[C] 316.13107374000003 CNP0157109 C18H20O5 303.1096:[C17H17O5+H]+H+ UHFFFAOYSA XFWQJKIQUYCNBC 105.23076633007946 303.1096_306.8 1 12 761 761_CNP0157109 0.673910971647316 0.3882594811886501 InChI=1S/C18H20O5/c1-20-12-6-4-11(5-7-12)15-10-14(19)18-16(22-3)8-13(21-2)9-17(18)23-15/h4-9,14-15,19H,10H2,1-3H3 460.0 2 303.1096:[c]1[c]c([c][c]c1[O])[C]2[C][C](c3c([c]c([c]c3O2)O[C])O[C])[O] 316.13107374000003 CNP0160519 C18H20O5 303.1096:[C17H17O5+H]+H+ UHFFFAOYSA XCMICCXLNOOUBF 105.23076633007946 303.1096_306.8 1 12 761 761_CNP0160519 0.6741984600289821 0.3882594811886501 InChI=1S/C18H20O5/c1-20-15-8-7-12(10-16(15)21-2)5-6-13-9-14(19)18(23-4)17(11-13)22-3/h5-11,19H,1-4H3 460.0 2 303.1096:[C](=[C]c1[c][c]c(c([c]1)O[C])[O])c2[c]c(c(c([c]2)O[C])O[C])[O] 316.13107374 CNP0178132 C18H20O5 303.1096:[C17H17O5+H]+H+ UHFFFAOYSA IMUMNNFSYPVDEW 105.23076633007946 303.1096_306.8 1 12 761 761_CNP0178132 0.6721141392365351 0.3882594811886501 InChI=1S/C18H20O5/c1-23-18-10-13(5-9-16(18)21)15(17(22)11-19)8-4-12-2-6-14(20)7-3-12/h2-10,15,17,19-22H,11H2,1H3 460.0 2 303.1096:[c]1[c]c([c][c]c1[O])[C]=[C][C](c2[c][c]c(c([c]2)[O])[O])[C]([C][O])[O] 316.13107374 CNP0183201 C18H20O5 303.1096:[C17H17O5+H]+H+ UHFFFAOYSA JRWXFOFDIRHTQG 105.23076633007946 303.1096_306.8 1 12 761 761_CNP0183201 0.6766616756876455 0.3882594811886501 InChI=1S/C18H20O5/c1-21-14-8-10-15(19)13(11-14)6-4-5-12-7-9-16(20)18(23-3)17(12)22-2/h4,6-11,19-20H,5H2,1-3H3 460.0 2 303.1096:[C]([C]=[C]c1[c]c([c][c]c1[O])[O])c2[c][c]c(c(c2O[C])O[C])[O] 316.13107374 CNP0195230 C18H20O5 303.1096:[C17H17O5+H]+H+ UHFFFAOYSA OJCPRXZOVVHWKG 105.23076633007946 303.1096_306.8 1 12 761 761_CNP0195230 0.673197613161538 0.3882594811886501 InChI=1S/C18H20O5/c1-21-13-5-3-12(4-6-13)10-18(20)11-23-16-9-14(22-2)7-8-15(16)17(18)19/h3-9,17,19-20H,10-11H2,1-2H3 460.0 2 303.1096:[c]1[c]c([c][c]c1[O])[C]C2([C]Oc3[c]c([c][c]c3[C]2[O])O[C])[O] 316.13107374 CNP0207174 C18H20O5 303.1096:[C17H17O5+H]+H+ UHFFFAOYSA QDPLHGPYMRPACW 105.23076633007946 303.1096_306.8 1 12 761 761_CNP0207174 0.6756622978830551 0.3882594811886501 InChI=1S/C18H20O5/c1-20-15-7-5-12(10-17(15)22-3)9-14(19)13-6-8-16(21-2)18(11-13)23-4/h5-8,10-11H,9H2,1-4H3 460.0 2 303.1096:[c]1[c]c([C]C(c2[c][c]c(c([c]2)O[C])O[C])=O)[c]c(c1[O])O[C] 316.13107374 CNP0210783 C18H20O5 303.1096:[C17H17O5+H]+H+ UHFFFAOYSA IBOFMJSGASGBOS 105.23076633007946 303.1096_306.8 1 12 761 761_CNP0210783 0.6728485690494119 0.3882594811886501 InChI=1S/C18H20O5/c1-21-15-10-8-13(18(23-3)17(15)20)6-4-5-12-7-9-14(19)16(11-12)22-2/h4,6-11,19-20H,5H2,1-3H3 460.0 2 303.1096:[C]([C]=[C]c1[c][c]c(c(c1O[C])[O])[O])c2[c][c]c(c([c]2)O[C])[O] 316.13107374 CNP0217725 C18H20O5 303.1096:[C17H17O5+H]+H+ UHFFFAOYSA VNKBHCHOGRIOTN 105.23076633007946 303.1096_306.8 1 12 761 761_CNP0217725 0.6736920531312227 0.3882594811886501 InChI=1S/C18H20O5/c1-21-17-7-11(3-5-15(17)19)13-9-23-10-14(13)12-4-6-16(20)18(8-12)22-2/h3-8,13-14,19-20H,9-10H2,1-2H3 460.0 2 303.1096:[c]1[c]c([c]c(c1[O])[O])[C]2[C]O[C][C]2c3[c][c]c(c([c]3)O[C])[O] 316.13107374 CNP0243095 C18H20O5 303.1096:[C17H17O5+H]+H+ UHFFFAOYSA MLLDDLICEQDXTO 105.23076633007946 303.1096_306.8 1 12 761 761_CNP0243095 0.6736078942948831 0.3882594811886501 InChI=1S/C18H20O5/c1-22-14-7-12(8-15(11-14)23-2)3-4-13-9-17(20)16(5-6-19)18(21)10-13/h3-4,7-11,19-21H,5-6H2,1-2H3 460.0 2 303.1096:[C](=[C]c1[c]c([c]c([c]1)O[C])[O])c2[c]c(c([C][C][O])c([c]2)[O])[O] 316.13107374 CNP0256642 C18H20O5 303.1096:[C17H17O5+H]+H+ UHFFFAOYSA ASTBSZWPSFQWBN 105.23076633007946 303.1096_306.8 1 12 761 761_CNP0256642 0.6757325378698429 0.3882594811886501 InChI=1S/C18H20O5/c1-21-16-10-7-12(11-15(16)20)5-4-6-13-8-9-14(19)18(23-3)17(13)22-2/h4-5,7-11,19-20H,6H2,1-3H3 460.0 2 303.1096:[C](=[C][C]c1[c][c]c(c(c1O[C])O[C])[O])c2[c][c]c(c([c]2)[O])[O] 316.13107374 CNP0283037 C18H20O5 303.1096:[C17H17O5+H]+H+ UHFFFAOYSA LNXCGMDIRKMWRL 105.23076633007946 303.1096_306.8 1 12 761 761_CNP0283037 0.6732063073059094 0.3882594811886501 InChI=1S/C18H20O5/c1-22-16-6-2-11-3-7-17(23-18(11)14(16)8-9-19)13-5-4-12(20)10-15(13)21/h2,4-6,10,17,19-21H,3,7-9H2,1H3 460.0 2 303.1096:[c]1[c]c([c]c(c1[C]2[C][C]c3[c][c]c(c([C][C][O])c3O2)[O])[O])[O] 316.13107374 CNP0284566 C18H20O5 303.1096:[C17H17O5+H]+H+ UHFFFAOYSA BJVDGVPUXJNXHR 105.23076633007946 303.1096_306.8 1 12 761 761_CNP0284566 0.6746866260848426 0.3882594811886501 InChI=1S/C18H20O5/c1-22-18-8-12(4-7-15(18)20)14-9-17(23-10-16(14)21)11-2-5-13(19)6-3-11/h2-8,14,16-17,19-21H,9-10H2,1H3 460.0 2 303.1096:[c]1[c]c([c][c]c1[O])[C]2[C][C](c3[c][c]c(c([c]3)[O])[O])[C]([C]O2)[O] 316.13107374 CNP0287643 C18H20O5 303.1096:[C17H17O5+H]+H+ UHFFFAOYSA OSCHVWVCQJBFNN 105.23076633007946 303.1096_306.8 1 12 761 761_CNP0287643 0.67609540369905 0.3882594811886501 InChI=1S/C18H20O5/c1-21-14-8-9-15(19)13(11-14)6-4-5-12-7-10-16(22-2)17(20)18(12)23-3/h4,6-11,19-20H,5H2,1-3H3 460.0 2 303.1096:[C]([C]=[C]c1[c]c([c][c]c1[O])[O])c2[c][c]c(c(c2O[C])[O])O[C] 316.13107374 CNP0296286 C18H20O5 303.1096:[C17H17O5+H]+H+ UHFFFAOYSA NSKDJRUUEJWZEF 105.23076633007946 303.1096_306.8 1 12 761 761_CNP0296286 0.6735903250578014 0.3882594811886501 InChI=1S/C18H20O5/c1-20-13-6-4-11-8-14(19)18(23-16(11)10-13)12-5-7-15(21-2)17(9-12)22-3/h4-7,9-10,14,18-19H,8H2,1-3H3 460.0 2 303.1096:[c]1[c]c2[C][C]([C](c3[c][c]c(c([c]3)O[C])O[C])Oc2[c]c1[O])[O] 316.13107374 CNP0296610 C18H20O5 303.1096:[C17H17O5+H]+H+ UHFFFAOYSA RIFPLKNALPAJGW 105.23076633007946 303.1096_306.8 1 12 761 761_CNP0296610 0.6745915861866355 0.3882594811886501 InChI=1S/C18H20O5/c1-21-13-6-4-12(5-7-13)10-16(19)18(20)15-9-8-14(22-2)11-17(15)23-3/h4-9,11,16,19H,10H2,1-3H3 460.0 2 303.1096:[c]1[c]c([c][c]c1[O])[C][C](C(c2[c][c]c([c]c2O[C])O[C])=O)[O] 316.13107374 CNP0330269 C18H20O5 303.1096:[C17H17O5+H]+H+ UHFFFAOYSA PQWHNGRYDDJGPN 105.23076633007946 303.1096_306.8 1 12 761 761_CNP0330269 0.6755295689325471 0.3882594811886501 InChI=1S/C18H20O5/c1-20-12-6-4-11(5-7-12)18-15(19)10-14-16(22-3)8-13(21-2)9-17(14)23-18/h4-9,15,18-19H,10H2,1-3H3 460.0 2 303.1096:[c]1[c]c([c][c]c1[O])[C]2[C]([C]c3c([c]c([c]c3O2)O[C])O[C])[O] 316.13107374 CNP0342148 C18H20O5 303.1096:[C17H17O5+H]+H+ UHFFFAOYSA NMLBREXWQRPOJH 105.23076633007946 303.1096_306.8 1 12 761 761_CNP0342148 0.6748865901348386 0.3882594811886501 InChI=1S/C18H20O5/c1-23-16-9-13(8-15(21)10-16)17(18(22)11-19)7-4-12-2-5-14(20)6-3-12/h2-10,17-22H,11H2,1H3 460.0 2 303.1096:[c]1[c]c([c][c]c1[O])[C]=[C][C](c2[c]c([c]c([c]2)[O])[O])[C]([C][O])[O] 316.13107374 CNP0342898 C18H20O5 303.1096:[C17H17O5+H]+H+ UHFFFAOYSA UODCLUUCDHEHTH 105.23076633007946 303.1096_306.8 1 12 761 761_CNP0342898 0.6766365357011497 0.3882594811886501 InChI=1S/C18H20O5/c1-20-13-6-7-14(17(11-13)22-3)15(19)9-12-5-8-16(21-2)18(10-12)23-4/h5-8,10-11H,9H2,1-4H3 460.0 2 303.1096:[c]1[c]c([c]c(c1C([C]c2[c][c]c(c([c]2)O[C])O[C])=O)O[C])[O] 316.13107374 CNP0364352 C18H20O5 303.1096:[C17H17O5+H]+H+ UHFFFAOYSA SPQXXKXXNFEOAF 105.23076633007946 303.1096_306.8 1 12 761 761_CNP0364352 0.6731823802763678 0.3882594811886501 InChI=1S/C18H20O5/c1-20-14-5-7-15(8-6-14)23-11-10-16(19)13-4-9-17(21-2)18(12-13)22-3/h4-9,12H,10-11H2,1-3H3 460.0 2 303.1096:[c]1[c]c([c][c]c1O[C][C]C(c2[c][c]c(c([c]2)O[C])O[C])=O)[O] 316.13107374 CNP0364797 C18H20O5 303.1096:[C17H17O5+H]+H+ UHFFFAOYSA WXROGZBEGKOQPO 105.23076633007946 303.1096_306.8 1 12 761 761_CNP0364797 0.6742231056101456 0.3882594811886501 InChI=1S/C18H20O5/c1-21-14-6-4-12(5-7-14)16(20)9-8-15-17(22-2)10-13(19)11-18(15)23-3/h4-7,10-11,19H,8-9H2,1-3H3 460.0 2 303.1096:[c]1[c]c([c][c]c1[O])C([C][C]c2c([c]c([c]c2O[C])[O])O[C])=O 316.13107374 CNP0390362 C18H20O5 303.1096:[C17H17O5+H]+H+ UHFFFAOYSA SQOAYFPNWVZJQO 105.23076633007946 303.1096_306.8 1 12 761 761_CNP0390362 0.6744145595501025 0.3882594811886501 InChI=1S/C18H20O5/c1-21-16-11-12(7-9-14(16)19)5-4-6-13-8-10-15(20)18(23-3)17(13)22-2/h4,6-11,19-20H,5H2,1-3H3 460.0 2 303.1096:[C]([C]=[C]c1[c][c]c(c(c1O[C])O[C])[O])c2[c][c]c(c([c]2)[O])[O] 316.13107374 CNP0395212 C18H20O5 303.1096:[C17H17O5+H]+H+ UHFFFAOYSA AGVVZMFQGIQOBR 105.23076633007946 303.1096_306.8 1 12 761 761_CNP0395212 0.6736664232971237 0.245109974284734 InChI=1S/C19H16N4O/c20-19(24)23(17-9-5-2-6-10-17)18-13-11-16(12-14-18)22-21-15-7-3-1-4-8-15/h1-14H,(H2,20,24) 1224.0 2 303.1096:[c]1[c][c][c]c([c]1)N(c2[c][c]c([c][c]2)N=Nc([c][c])[c][c])C(=[N])[O] 316.132411132 CNP0214509 C19H16N4O 303.1096:[C18H15N4O]+ UHFFFAOYSA FEFNRUPZZRTNCW 66.4326608333258 303.1096_306.8 1 12 761 761_CNP0214509 0.5936487121730097 1.0 InChI=1S/C12H14N2O3/c15-11(16)7-14-12(17)10-5-8-3-1-2-4-9(8)6-13-10/h1-4,10,13H,5-7H2,(H,14,17)(H,15,16) 896.0;2077.0;1058.0;653.0;753.0;653.0;753.0;696.0;613.0;1596.0 2 60.0443:N([C])=[C][O];81.0696:[c]([c])c([C])[c][C];87.0559:[C]([C])(C(=[N])[O])[N];91.0541:[c]1[c][c][c]c([c]1)[C];103.0547:[c]1[c][c]c([C])c([c]1)[C];120.0814:[c]1[c][c]c([C])c([c]1)[C][N];121.0821:[c]1[c][c]c([C])c([c]1)[C][N];158.0577:[C]([C])(C(=N[C]C(=O)[O])[O])[N][C];162.0937:[c]1[c][c]c2[C][C]([C][O])[N][C]c2[c]1;207.1136:[c]1[c][c]c([C][C](C(=N[C][C][O])[O])[N])[c][c]1 234.100442308 CNP0388942 C12H14N2O3 60.0443:[C2H3NO+2H]+H+;81.0696:[C6H6+2H]+H+;87.0559:[C3H5N2O+H]+H+;91.0541:[C7H6]+H+;103.0547:[C8H8-H]+;120.0814:[C8H9N]+H+;121.0821:[C8H9N+H]+H+;158.0577:[C6H10N2O3]+;162.0937:[C10H11NO]+H+;207.1136:[C11H12N2O2+2H]+H+ UHFFFAOYSA NZWOEKJFEMNONQ 212.269519834892 60.0443_86.1;81.0696_68.9;87.0559_77.5;91.0541_310.0;103.0547_430.6;120.0814_999.0;121.0821_84.4;158.0577_84.4;162.0937_79.2;207.1136_258.4 10 13 255 255_CNP0388942 0.9389881632264128 0.9688829332037614 InChI=1S/C12H14N2O3/c15-7-10-12(17)13-9(11(16)14-10)6-8-4-2-1-3-5-8/h1-5,9-10,15H,6-7H2,(H,13,17)(H,14,16) 1061.0;1772.0;1466.0;348.0;753.0;1061.0;348.0;1101.0;1061.0 2 60.0443:[C]([C][O])[N];81.0696:[c]([c])c([c][c])[C];87.0559:[C]([C])(C(=[N])[O])[N];91.0541:[c]1[c][c][c]c([c]1)[C];103.0547:[c]1[c][c][c]c([c]1)[C][C];120.0814:[c]1[c][c][c]c([c]1)[C][C][N];158.0577:[C]1([C])C(=N[C]([C][O])C(=N1)[O])[O];162.0937:[c]1[c][c][c]c([c]1)[C][C]N=C([C])[O];207.1136:[c]1[c][c][c]c([c]1)[C][C]N=C([C]([C][O])[N])[O] 234.100442308 CNP0365616 C12H14N2O3 60.0443:[C2H4NO+H]+H+;81.0696:[C6H6+2H]+H+;87.0559:[C3H4N2O+2H]+H+;91.0541:[C7H7]+;103.0547:[C8H8-H]+;120.0814:[C8H8N+H]+H+;158.0577:[C6H9N2O3]+H+;162.0937:[C10H10NO+H]+H+;207.1136:[C11H13N2O2+H]+H+ UHFFFAOYSA WIJKWEYCUNYTGY 205.66431500738412 60.0443_86.1;81.0696_68.9;87.0559_77.5;91.0541_310.0;103.0547_430.6;120.0814_999.0;158.0577_84.4;162.0937_79.2;207.1136_258.4 9 13 255 255_CNP0365616 1.0 0.6952696686013851 InChI=1S/C12H14N2O3/c1-2-17-12-13-10-6-4-3-5-9(10)11(16)14(12)7-8-15/h3-6,15H,2,7-8H2,1H3 610.0;1015.0;1553.0;1070.0;653.0;1553.0;653.0 2 60.0443:[C]([C][n])[O];87.0559:[C]([C])Oc([n])[n];91.0541:[c]1[c][c]c([c][c]1)[c];103.0547:[C]([C]nc([n])[O])[O];158.0577:[C]([C])Oc([n])n([C][C][O])c=O;162.0937:[C]([C])O[c]nc1[c][c][c][c]c1[c];207.1136:[C]([C])Oc(nc1[c][c][c][c][c]1)n[C][C][O] 234.100442308 CNP0063334 C12H14N2O3 60.0443:[C2H5NO]+H+;87.0559:[C3H5N2O+H]+H+;91.0541:[C7H4+2H]+H+;103.0547:[C3H5N2O2+H]+H+;158.0577:[C6H10N2O3]+;162.0937:[C10H9NO+2H]+H+;207.1136:[C11H14N2O2]+H+ UHFFFAOYSA MRCPMNPLEUMJHZ 147.58455870978048 60.0443_86.1;87.0559_77.5;91.0541_310.0;103.0547_430.6;158.0577_84.4;162.0937_79.2;207.1136_258.4 7 13 255 255_CNP0063334 0.7435974345868053 0.6150004944506614 InChI=1S/C12H14N2O3/c1-7-11(16)14-10(12(17)13-7)6-8-2-4-9(15)5-3-8/h2-5,7,10,15H,6H2,1H3,(H,13,17)(H,14,16) 1772.0;1018.0;808.0;1013.0;1278.0;1877.0;1061.0 2 81.0696:[c][c]c([c][c])[C];87.0559:[C]([C])(C(=[N])[O])[N];91.0541:[c]1[c]c([c][c][c]1)[C];103.0547:[c]1[c]c([c][c][c]1)[C][C];158.0577:[c]1[c]c([c][c][c]1)[C][C](C(=[N])[O])[N];162.0937:[c][c]c([c][c])[C][C]C(=N[C][C])[O];207.1136:[c]1[c]c([c][c]c1[O])[C][C](C(=N[C][C])[O])[N] 234.100442308 CNP0302742 C12H14N2O3 81.0696:[C6H6+2H]+H+;87.0559:[C3H5N2O+H]+H+;91.0541:[C7H5+H]+H+;103.0547:[C8H6]+H+;158.0577:[C9H6N2O]+;162.0937:[C10H12NO]+;207.1136:[C11H13N2O2+H]+H+ UHFFFAOYSA MFUNIDMQFPXVGU 130.54585965526306 81.0696_68.9;87.0559_77.5;91.0541_310.0;103.0547_430.6;158.0577_84.4;162.0937_79.2;207.1136_258.4 7 13 255 255_CNP0302742 0.8007003891323229 0.5998355554623053 InChI=1S/C12H14N2O3/c1-17-8-2-3-11-9(5-8)7(6-14-11)4-10(13)12(15)16/h2-3,5-6,10,14H,4,13H2,1H3,(H,15,16) 1191.0;1772.0;1672.0;1773.0;448.0;2067.0 2 60.0443:[C]([C][N])[O];120.0814:[c]([c])c1c([c])c([C])[c]n1;121.0821:c1([C][C][N])[c]nc([c])[c]1;158.0577:[c]1[c]c([c]c([c][C][C][N])[c]1)O[C];162.0937:[c]1[c]c([c]c2c([C])[c]nc12)O[C];207.1136:c1([C][C]([C][O])[N])[c]nc([c])c1[c][c]O[C] 234.100442308 CNP0002348 C12H14N2O3 60.0443:[C2H4NO+H]+H+;120.0814:[C8H7N+2H]+H+;121.0821:[C7H7N2+H]+H+;158.0577:[C10H10NO-2H]+;162.0937:[C10H10NO+H]+H+;207.1136:[C11H13N2O2+H]+H+ UHFFFAOYSA KVNPSKDDJARYKK 127.32680533787924 60.0443_86.1;120.0814_999.0;121.0821_84.4;158.0577_84.4;162.0937_79.2;207.1136_258.4 6 13 255 255_CNP0002348 0.7605862124028727 0.551861295816664 InChI=1S/C12H14N2O3/c1-17-7-2-3-10-9(6-7)8(4-5-13)11(14-10)12(15)16/h2-3,6,14H,4-5,13H2,1H3,(H,15,16) 2449.0;1672.0;696.0;1225.0;2067.0 2 120.0814:[c]([c])[c]c([c])[c][C][C][N];121.0821:[C]([C]c1[c]c([c])n[c]1)[N];158.0577:[c]1[c]c([c]c2c([C])[c]nc12)O[C];162.0937:[c]1[c]c([c]c([c][C][C][N])[c]1)O[C];207.1136:[C]([C]c1c([c][c]O[C])c([c])nc1[C][O])[N] 234.100442308 CNP0263852 C12H14N2O3 120.0814:[C8H9N]+H+;121.0821:[C7H7N2+H]+H+;158.0577:[C10H7NO]+H+;162.0937:[C10H12NO]+;207.1136:[C11H13N2O2+H]+H+ UHFFFAOYSA FBEQOUNJJYSFJU 117.14333227846456 120.0814_999.0;121.0821_84.4;158.0577_84.4;162.0937_79.2;207.1136_258.4 5 13 255 255_CNP0263852 0.7204491147712502 0.5154930336444633 InChI=1S/C12H14N2O3/c1-2-7-12(8-5-3-4-6-8)9(15)13-11(17)14-10(12)16/h2-3,5,8H,1,4,6-7H2,(H2,13,14,15,16,17) 1144.0;1244.0;753.0;610.0 2 81.0696:[C]1[C]=[C][C]([C]1)[C];91.0541:[C]1[C]=[C][C]([C]1)[C][C];162.0937:[C](=[C])[C][C]([C]1[C]=[C][C][C]1)C(=[N])[O];207.1136:[C](=[C])[C]C([C]1[C]=[C][C][C]1)(C(=[N])[O])C(=[N])[O] 234.100442308 CNP0367180 C12H14N2O3 81.0696:[C6H7+H]+H+;91.0541:[C7H9-2H]+;162.0937:[C10H13NO-H]+;207.1136:[C11H14N2O2]+H+ UHFFFAOYSA XOVJAYNMQDTIJD 109.42345872994204 81.0696_68.9;91.0541_310.0;162.0937_79.2;207.1136_258.4 4 13 255 255_CNP0367180 0.6389628191684584 0.4794886854070215 InChI=1S/C12H14N2O3/c1-8(15)13-7-6-12(17)9-4-2-3-5-10(9)14-11(12)16/h2-5,17H,6-7H2,1H3,(H,13,15)(H,14,16) 405.0;1158.0;653.0;1061.0 2 60.0443:C([C])(=[N])[O];103.0547:[C][C][C](C(=[N])[O])[O];158.0577:[C]([C][C](C(=[N])[O])[O])N=C([C])[O];207.1136:[c]1[c][c]c(c([c]1)[N])[C]([C][C]N=C([C])[O])[O] 234.100442308 CNP0433000 C12H14N2O3 60.0443:[C2H4NO+H]+H+;103.0547:[C4H6NO2+2H]+H+;158.0577:[C6H10N2O3]+;207.1136:[C11H13N2O2+H]+H+ UHFFFAOYSA QBESIVWHFJCBKT 101.78083301761204 60.0443_86.1;103.0547_430.6;158.0577_84.4;207.1136_258.4 4 13 255 255_CNP0433000 0.6485937283299393 0.4712636118280982 InChI=1S/C12H14N2O3/c15-9-7-14(5-6-16-8-9)12-13-10-3-1-2-4-11(10)17-12/h1-4,9,15H,5-8H2 1058.0;2252.0;1170.0;958.0;1013.0;2044.0 2 60.0443:[C]([C][N])[O];87.0559:[n]c(N([C])[C])o;91.0541:[C]([C][N])([C][O])[O];103.0547:[C]([C][N])([C]O[C])[O];158.0577:[c]1[c][c]c2c([c]1)oc(n2)[N][C][C];207.1136:[c]([c])c1c([c])nc(N([C][C])[C][C]([C])[O])o1 234.100442308 CNP0009362 C12H14N2O3 60.0443:[C2H4NO+H]+H+;87.0559:[C3H4N2O+2H]+H+;91.0541:[C3H6NO2+2H]+H+;103.0547:[C4H8NO2]+H+;158.0577:[C9H5N2O]+H+;207.1136:[C11H13N2O2+H]+H+ UHFFFAOYSA GACKVCNFHNSPMB 100.03490059840732 60.0443_86.1;87.0559_77.5;91.0541_310.0;103.0547_430.6;158.0577_84.4;207.1136_258.4 6 13 255 255_CNP0009362 0.6183463722525646 0.2150248151423061 InChI=1S/C9H18N2O3S/c1-9(2,3)8(14)11-5-15-4-6(10)7(12)13/h6H,4-5,10H2,1-3H3,(H,11,14)(H,12,13) 820.0;753.0;448.0 2 60.0443:N([C])=[C][O];91.0541:[C]([C]S[C])[N];162.0937:C([C])([C])([C])C(=N[C]S[C])[O] 234.103813436 CNP0325814 C9H18N2O3S 60.0443:[C2H3NO+2H]+H+;91.0541:[C3H7NS+H]+H+;162.0937:[C7H14NOS+H]+H+ UHFFFAOYSA AEYVVTSNUSEDPZ 45.64321426284373 60.0443_86.1;91.0541_310.0;162.0937_79.2 3 13 255 255_CNP0325814 0.46915469054373576 0.0532909159629975 InChI=1S/C10H19O4P/c1-9(2)5-4-6-10(3)7-8-14-15(11,12)13/h5,7H,4,6,8H2,1-3H3,(H2,11,12,13) 808.0;883.0 2 81.0696:[C]([C])C([C])=[C][C];90.9487:O([C])[P]([O])=O 234.102095718 CNP0419716 C10H19O4P 81.0696:[C6H10-H]+;90.9487:[CH2O3P-2H]+ UHFFFAOYSA FFOWJDCTFSWUMJ 11.31203714302707 81.0696_68.9;90.9487_70.6 2 13 255 255_CNP0419716 0.3747783336031756 1.0 InChI=1S/C18H16N2O2/c1-13(21)19-17-9-5-15(6-10-17)3-4-16-7-11-18(12-8-16)20-14(2)22/h5-12H,1-2H3,(H,19,21)(H,20,22) 1342.0;1572.0;448.0;348.0;348.0;610.0 2 91.0544:[c]1[c]c([C])[c][c][c]1;156.0531:C(#Cc1[c][c]c([c][c]1)N=[C][O])[c];157.0456:C(#[C])c1[c][c]c([c][c]1)N=C([C])[O];158.0576:C(#[C])c1[c][c]c([c][c]1)N=C([C])[O];159.0614:C(#[C])c1[c][c]c([c][c]1)N=C([C])[O];176.0685:C(#Cc1[c][c][c][c][c]1)c2[c][c][c][c][c]2 292.121177752 CNP0039290 C18H16N2O2 91.0544:[C7H4+2H]+H+;156.0531:[C10H5NO]+H+;157.0456:[C10H8NO-H]+;158.0576:[C10H8NO]+;159.0614:[C10H8NO]+H+;176.0685:[C14H8]+ UHFFFAOYSA ZVJCAZYCLGOEGI 124.74217043290751 91.0544_45.8;156.0531_8.9;157.0456_37.5;158.0576_999.0;159.0614_79.1;176.0685_12.5 6 11 267 267_CNP0039290 1.0 0.9161941171767618 InChI=1S/C18H16N2O2/c21-18(10-12-1-2-13-6-8-22-17(13)9-12)20-15-3-4-16-14(11-15)5-7-19-16/h1-5,7,9,11,19H,6,8,10H2,(H,20,21) 1156.0;1772.0;1774.0;1674.0;448.0;348.0;305.0 2 91.0544:[c]1[c][c][c][c]c1[C];123.0803:[C]1[C]c([c])c([c][c][C])O1;156.0531:[c]1[c]c([c]c([c][c])[c]1)[N]C([C])=O;157.0456:[c]1[c]c([c]c([c][c])[c]1)[N]C([C])=O;158.0576:[c]1[c]c([c]c2[c][c]nc12)[N][C]=O;159.0614:[c]1[c]c([c]c2[c][c]nc12)[N][C]=O;176.0685:[c]1[c]c([c]c2c1[C][C]O2)[C]C([N])=O 292.121177752 CNP0406891 C18H16N2O2 91.0544:[C7H5+H]+H+;123.0803:[C8H8O+2H]+H+;156.0531:[C10H8NO-2H]+;157.0456:[C10H8NO-H]+;158.0576:[C9H7N2O-H]+;159.0614:[C9H7N2O]+;176.0685:[C10H10NO2]+ UHFFFAOYSA VRULUGCQMJOMKO 114.28804271449086 91.0544_45.8;123.0803_8.9;156.0531_8.9;157.0456_37.5;158.0576_999.0;159.0614_79.1;176.0685_12.5 7 11 267 267_CNP0406891 0.9689079830046691 0.8020384203791372 InChI=1S/C18H16N2O2/c21-17-11-12-19(13-15-7-3-1-4-8-15)18(22)20(17)14-16-9-5-2-6-10-16/h1-12H,13-14H2 305.0;1860.0;1760.0;710.0;610.0;1158.0;958.0 2 91.0544:[c]1[c][c][c]c([c]1)[C];156.0531:[c]1[c][c][c]c([c]1)[C]n([c][c])c=O;157.0456:[c]1[c][c][c]c([c]1)[C]n([c][c])c=O;158.0576:[c]1[c][c][c]c([c]1)[C]nc([c][c])=O;159.0614:[c]1[c][c][c]c([c]1)[C]nc([c][c])=O;164.0926:[c]1[c][c][c]c([c]1)[C]nc(n[C])=O;176.0685:[c]1[c][c][c]c([c]1)[C]n(c=O)c([n])=O 292.121177752 CNP0070986 C18H16N2O2 91.0544:[C7H7]+;156.0531:[C10H8NO-2H]+;157.0456:[C10H8NO-H]+;158.0576:[C10H9NO-H]+;159.0614:[C10H9NO]+;164.0926:[C9H9N2O+2H]+H+;176.0685:[C9H7N2O2]+H+ UHFFFAOYSA FBMVAPDYFISJGR 100.04801332867426 91.0544_45.8;156.0531_8.9;157.0456_37.5;158.0576_999.0;159.0614_79.1;164.0926_37.5;176.0685_12.5 7 11 267 267_CNP0070986 0.8727362829805614 0.762553236834816 InChI=1S/C18H16N2O2/c1-2-20-16-10-6-4-8-13(16)18(22,17(20)21)14-11-19-15-9-5-3-7-12(14)15/h3-11,19,22H,2H2,1H3 1773.0;908.0;808.0;708.0;708.0;348.0 2 91.0544:[c]1[c][c]c([c])[c][c]1;156.0531:[C]([C])N1c2[c][c][c][c]c2[C]C1=O;157.0456:[C]([C])N1c2[c][c][c][c]c2[C]C1=O;158.0576:[C]([C])N1c2[c][c][c][c]c2[C]C1=O;159.0614:[C]([C])N1c2[c][c][c][c]c2[C]C1=O;176.0685:[C]([C])N1c2[c][c][c][c]c2[C](C1=O)[O] 292.121177752 CNP0224521 C18H16N2O2 91.0544:[C7H4+2H]+H+;156.0531:[C10H8NO-2H]+;157.0456:[C10H8NO-H]+;158.0576:[C10H8NO]+;159.0614:[C10H8NO]+H+;176.0685:[C10H10NO2]+ UHFFFAOYSA BBOQEOHSZQWRTO 95.12254583341392 91.0544_45.8;156.0531_8.9;157.0456_37.5;158.0576_999.0;159.0614_79.1;176.0685_12.5 6 11 267 267_CNP0224521 0.869599463673606 0.7542336362719381 InChI=1S/C18H16N2O2/c1-11-7-9-12(10-8-11)19-17-15-13-5-3-4-6-14(13)20(2)16(15)18(21)22-17/h3-10,17,19H,1-2H3 305.0;808.0;708.0;708.0;808.0;1529.0 2 91.0544:[c]1[c]c([C])[c][c][c]1;156.0531:[c]1[c][c]c2c([c]1)n([C])c([c]2)[C]=O;157.0456:[c]1[c][c]c2c([c]1)n([C])c([c]2)[C]=O;158.0576:[c]1[c][c]c2c([c]1)n([C])c([c]2)[C]=O;159.0614:[c]1[c][c]c2c([c]1)n([C])c([c]2)[C]=O;176.0685:[c]([c])c1[c]c2c(C(=O)O[C]2[N])n1[C] 292.121177752 CNP0319463 C18H16N2O2 91.0544:[C7H7]+;156.0531:[C10H7NO-H]+;157.0456:[C10H7NO]+;158.0576:[C10H7NO]+H+;159.0614:[C10H7NO+H]+H+;176.0685:[C9H7N2O2]+H+ UHFFFAOYSA KKJARUYNVAIKLJ 94.08474080206568 91.0544_45.8;156.0531_8.9;157.0456_37.5;158.0576_999.0;159.0614_79.1;176.0685_12.5 6 11 267 267_CNP0319463 0.8537214516608588 0.7535593397540472 InChI=1S/C13H17N5OS/c14-12(15)16-8-4-7-10-11(19)18(13(20)17-10)9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2,(H,17,20)(H4,14,15,16)/p+1 958.0;610.0;620.0;1015.0;620.0 2 156.0531:[C]([C][C][N][C]=[N+])[C]N=[C][S];157.0456:[C]([C][C])[C]1C([N]C(=N1)[S])=O;158.0576:[c]1[c][c][c]c([c]1)N2C([C]N=[C]2)=O;158.1191:[C]([C][C][N]C(=[N+])[N])[C]C([N])=O;159.0614:[c]1[c][c][c]c([c]1)N2C([C]N=[C]2)=O 292.12265761608995 CNP0060668 C13H18N5OS+ 156.0531:[C6H10N3S]+;157.0456:[C6H8N2OS]+H+;158.0576:[C9H6N2O]+;158.1191:[C6H12N4O+H]+H+;159.0614:[C9H6N2O]+H+ UHFFFAOYSA ZURXKEWGRJYSHJ 94.00062759090862 156.0531_8.9;157.0456_37.5;158.0576_999.0;158.1191_8.7;159.0614_79.1 5 11 267 267_CNP0060668 0.8427126561296087 0.7241247002936285 InChI=1S/C12H20O8/c1-5(6-2-3-8(14)19-6)18-12-11(17)10(16)9(15)7(4-13)20-12/h5-7,9-13,15-17H,2-4H2,1H3 1156.0;808.0;708.0;708.0;696.0 2 156.0531:[C]1[C][C]([C]O[C][C][O])OC1=O;157.0456:[C]1[C][C]([C]([C])O[C][O])OC1=O;158.0576:[C]1[C][C]([C]([C])O[C][O])OC1=O;159.0614:[C]1[C][C]([C]([C])O[C][O])OC1=O;176.0685:[C]([C])O[C]1[C]([C]([C]([C]O1)[O])[O])[O] 292.1158176 CNP0302336 C12H20O8 156.0531:[C7H9O4-H]+;157.0456:[C7H10O4-H]+;158.0576:[C7H10O4]+;159.0614:[C7H10O4]+H+;176.0685:[C7H11O5]+H+ UHFFFAOYSA BJLWZTWWCQOFFG 90.32888677870588 156.0531_8.9;157.0456_37.5;158.0576_999.0;159.0614_79.1;176.0685_12.5 5 11 267 267_CNP0302336 0.8160736557726471 0.7163642401845656 InChI=1S/C12H20O8/c1-12(2-3-18-7(14)4-12)20-11-10(17)9(16)8(15)6(5-13)19-11/h6,8-11,13,15-17H,2-5H2,1H3 1156.0;808.0;708.0;708.0;1044.0 2 156.0531:[C]1[C][C]([C]C(=O)O1)O[C][C][O];157.0456:[C]1[C]C([C])([C]C(=O)O1)O[C][O];158.0576:[C]1[C]C([C])([C]C(=O)O1)O[C][O];159.0614:[C]1[C]C([C])([C]C(=O)O1)O[C][O];176.0685:[C]1([C]O[C]([C]([C]1[O])[O])O[C][C])[O] 292.1158176 CNP0089028 C12H20O8 156.0531:[C7H9O4-H]+;157.0456:[C7H10O4-H]+;158.0576:[C7H10O4]+;159.0614:[C7H10O4]+H+;176.0685:[C7H11O5]+H+ UHFFFAOYSA ZBURJVGOSFNXAG 89.36083014114337 156.0531_8.9;157.0456_37.5;158.0576_999.0;159.0614_79.1;176.0685_12.5 5 11 267 267_CNP0089028 0.8117947006099007 0.7163642401845656 InChI=1S/C12H20O8/c1-12(2-4-9(18-4)10(12)17)20-11-8(16)7(15)6(14)5(3-13)19-11/h4-11,13-17H,2-3H2,1H3 1156.0;808.0;708.0;708.0;1044.0 2 156.0531:[C]12[C][C]([C]([C]1O2)[O])O[C][C][O];157.0456:[C]12[C]C([C])([C]([C]1O2)[O])O[C][O];158.0576:[C]12[C]C([C])([C]([C]1O2)[O])O[C][O];159.0614:[C]12[C]C([C])([C]([C]1O2)[O])O[C][O];176.0685:[C]1([C]O[C]([C]([C]1[O])[O])O[C][C])[O] 292.1158176 CNP0425353 C12H20O8 156.0531:[C7H9O4-H]+;157.0456:[C7H10O4-H]+;158.0576:[C7H10O4]+;159.0614:[C7H10O4]+H+;176.0685:[C7H11O5]+H+ UHFFFAOYSA NJGZQIHHRJQQCW 89.36083014114337 156.0531_8.9;157.0456_37.5;158.0576_999.0;159.0614_79.1;176.0685_12.5 5 11 267 267_CNP0425353 0.8086255711925144 0.7151848924127492 InChI=1S/C15H19NO5/c1-15(2,20)12(18)8-21-11-6-4-5-9-10(17)7-13(19)16(3)14(9)11/h4-7,12,18-20H,8H2,1-3H3/p-1 820.0;720.0;720.0;820.0;920.0 2 156.0531:[c]1[c][c][c]c2c1c([c][c]n2[C])=O;157.0456:[c]1[c][c][c]c2c1c([c][c]n2[C])=O;158.0576:[c]1[c][c][c]c2c1c([c][c]n2[C])=O;159.0614:[c]1[c][c][c]c2c1c([c][c]n2[C])=O;176.0685:[c]1[c][c]c(c2c1c([c][c]n2[C])=O)[O] 292.11904625591 CNP0230628 C15H18NO5- 156.0531:[C10H7NO-H]+;157.0456:[C10H7NO]+;158.0576:[C10H7NO]+H+;159.0614:[C10H7NO+H]+H+;176.0685:[C10H7NO2+2H]+H+ UHFFFAOYSA WJEIDEFTSKCCHI 89.21371574039178 156.0531_8.9;157.0456_37.5;158.0576_999.0;159.0614_79.1;176.0685_12.5 5 11 267 267_CNP0230628 0.8295793722490081 0.7148087085107179 InChI=1S/C12H20O8/c1-5-2-6(3-8(14)18-5)19-12-11(17)10(16)9(15)7(4-13)20-12/h5-7,9-13,15-17H,2-4H2,1H3 1156.0;808.0;708.0;708.0;1144.0 2 156.0531:[C]1[C][C]([C]C(=O)O1)O[C][C][O];157.0456:[C]1([C])[C][C]([C]C(=O)O1)O[C][O];158.0576:[C]1([C])[C][C]([C]C(=O)O1)O[C][O];159.0614:[C]1([C])[C][C]([C]C(=O)O1)O[C][O];176.0685:[C]([C])O[C]1[C]([C]([C]([C]O1)[O])[O])[O] 292.1158176 CNP0204837 C12H20O8 156.0531:[C7H9O4-H]+;157.0456:[C7H10O4-H]+;158.0576:[C7H10O4]+;159.0614:[C7H10O4]+H+;176.0685:[C7H10O5+H]+H+ UHFFFAOYSA MGRDPWLWGQMMGX 89.16678974397048 156.0531_8.9;157.0456_37.5;158.0576_999.0;159.0614_79.1;176.0685_12.5 5 11 267 267_CNP0204837 0.8108146805022578 0.7146354688284133 InChI=1S/C12H20O8/c1-12(2)4-18-10(17)9(12)20-11-8(16)7(15)6(14)5(3-13)19-11/h5-9,11,13-16H,3-4H2,1-2H3 1156.0;808.0;708.0;708.0;1156.0 2 156.0531:C1([C]([C]([C])[C]O1)O[C][C][O])=O;157.0456:C1([C](C([C])([C])[C]O1)O[C][O])=O;158.0576:C1([C](C([C])([C])[C]O1)O[C][O])=O;159.0614:C1([C](C([C])([C])[C]O1)O[C][O])=O;176.0685:[C]1([C])[C]([C]([C]([C](O1)O[C])[O])[O])[O] 292.1158176 CNP0339045 C12H20O8 156.0531:[C7H9O4-H]+;157.0456:[C7H10O4-H]+;158.0576:[C7H10O4]+;159.0614:[C7H10O4]+H+;176.0685:[C7H10O5+H]+H+ UHFFFAOYSA BFCZPWYLRHFBNO 89.1451794499947 156.0531_8.9;157.0456_37.5;158.0576_999.0;159.0614_79.1;176.0685_12.5 5 11 267 267_CNP0339045 0.809420121081672 0.7132878831920447 InChI=1S/C12H20O8/c1-5-8(14)6(2-3-18-5)19-12-11(17)10(16)9(15)7(4-13)20-12/h2-3,5-17H,4H2,1H3 1156.0;808.0;708.0;708.0;1256.0 2 156.0531:[C]1=[C][C]([C]([C]O1)[O])O[C][C][O];157.0456:[C]1=[C][C]([C]([C]([C])O1)[O])O[C][O];158.0576:[C]1=[C][C]([C]([C]([C])O1)[O])O[C][O];159.0614:[C]1=[C][C]([C]([C]([C])O1)[O])O[C][O];176.0685:[C]1=[C][C]([C]([C]O1)[O])O[C]([C][O])[O] 292.1158176 CNP0180175 C12H20O8 156.0531:[C7H9O4-H]+;157.0456:[C7H10O4-H]+;158.0576:[C7H10O4]+;159.0614:[C7H10O4]+H+;176.0685:[C7H9O5+2H]+H+ UHFFFAOYSA SCLGLFRXJNHKQZ 88.97707869286987 156.0531_8.9;157.0456_37.5;158.0576_999.0;159.0614_79.1;176.0685_12.5 5 11 267 267_CNP0180175 0.8092769055376523 0.7100626813949608 InChI=1S/C12H20O8/c13-4-8-9(16)10(17)11(18)12(20-8)19-7-2-1-5(14)3-6(7)15/h1-2,5-18H,3-4H2 1592.0;808.0;708.0;708.0;1256.0 2 156.0531:[C](=[C])[C]([C][O])O[C]O[C][C][O];157.0456:[C]1=[C][C]([C][C]([C]1O[C][O])[O])[O];158.0576:[C]1=[C][C]([C][C]([C]1O[C][O])[O])[O];159.0614:[C]1=[C][C]([C][C]([C]1O[C][O])[O])[O];176.0685:[C]1([C])[C]([C]([C]([C](O[C])O1)[O])[O])[O] 292.1158176 CNP0304546 C12H20O8 156.0531:[C7H10O4-2H]+;157.0456:[C7H10O4-H]+;158.0576:[C7H10O4]+;159.0614:[C7H10O4]+H+;176.0685:[C7H9O5+2H]+H+ UHFFFAOYSA FSZLXNSBZLJIOC 88.5747600206175 156.0531_8.9;157.0456_37.5;158.0576_999.0;159.0614_79.1;176.0685_12.5 5 11 267 267_CNP0304546 0.8078492105024844 0.7100626813949608 InChI=1S/C12H20O8/c13-4-7-9(16)10(17)11(18)12(20-7)19-6-3-1-2-5(14)8(6)15/h1,3,5-18H,2,4H2 1592.0;808.0;708.0;708.0;1256.0 2 156.0531:[C](=[C])[C]([C][O])O[C]O[C][C][O];157.0456:[C]1[C]=[C][C]([C]([C]1[O])[O])O[C][O];158.0576:[C]1[C]=[C][C]([C]([C]1[O])[O])O[C][O];159.0614:[C]1[C]=[C][C]([C]([C]1[O])[O])O[C][O];176.0685:[C]1([C])[C]([C]([C]([C](O[C])O1)[O])[O])[O] 292.1158176 CNP0385914 C12H20O8 156.0531:[C7H10O4-2H]+;157.0456:[C7H10O4-H]+;158.0576:[C7H10O4]+;159.0614:[C7H10O4]+H+;176.0685:[C7H9O5+2H]+H+ UHFFFAOYSA ZPAFIFVYEFXGJM 88.5747600206175 156.0531_8.9;157.0456_37.5;158.0576_999.0;159.0614_79.1;176.0685_12.5 5 11 267 267_CNP0385914 0.8076794519165003 0.7089850641682223 InChI=1S/C18H16N2O2/c1-13(14-8-4-2-5-9-14)19-12-16-18(21)22-17(20-16)15-10-6-3-7-11-15/h2-13,19H,1H3 653.0;1729.0;2385.0;1025.0;1025.0;1013.0;1013.0;2397.0;1113.0 2 91.0544:[c]1[c][c][c]c([c]1)[C];95.086:[c]([c])c([c][c])[C][C];123.0803:[c]([c])[c][C]([C])[N][C]=[C][N];156.0531:[c]1[c][c][c]c([c]1)[C]=NC(=[C])[C]=O;157.0456:[c]1[c][c][c]c([c]1)[C]=NC(=[C])[C]=O;158.0576:[c]1[c][c][c]c([c]1)[C][N][C]=[C][C]=O;159.0614:[c]1[c][c][c]c([c]1)[C][N][C]=[C][C]=O;164.0926:[c]([c])c([c])[C]([C])[N][C]=C([C]=O)[N];176.0685:[c]1[c][c][c]c([c]1)[C][N][C]=[C]C(=O)[O] 292.121177752 CNP0371544 C18H16N2O2 91.0544:[C7H6]+H+;95.086:[C7H8+2H]+H+;123.0803:[C7H8N2+2H]+H+;156.0531:[C10H6NO]+;157.0456:[C10H6NO]+H+;158.0576:[C10H8NO]+;159.0614:[C10H8NO]+H+;164.0926:[C9H9N2O+2H]+H+;176.0685:[C10H8NO2+H]+H+ UHFFFAOYSA XYUFKHUMDLZHQI 88.44033570885826 91.0544_45.8;95.086_11.2;123.0803_8.9;156.0531_8.9;157.0456_37.5;158.0576_999.0;159.0614_79.1;164.0926_37.5;176.0685_12.5 9 11 267 267_CNP0371544 0.8215171913827858 0.7036347632305109 InChI=1S/C18H16N2O2/c21-16-8-6-14(7-9-16)10-15-12-19-17(18(22)20-15)11-13-4-2-1-3-5-13/h1-9,12,21H,10-11H2,(H,20,22) 348.0;1113.0;1013.0;917.0;710.0;653.0 2 91.0544:[c]1[c][c][c]c([c]1)[C];156.0531:[c]1[c]c([c][c][c]1)[C]c([c])nc=O;157.0456:[c]1[c]c([c][c][c]1)[C]c([c])nc=O;158.0576:[c]1[c][c][c]c([c]1)[C]c(c=O)n[c];159.0614:[c]1[c][c][c]c([c]1)[C]c(c([n])=O)[n];176.0685:[c]1[c]c([c][c]c1[O])[C]c([c])nc=O 292.121177752 CNP0305886 C18H16N2O2 91.0544:[C7H7]+;156.0531:[C10H7NO-H]+;157.0456:[C10H7NO]+;158.0576:[C10H8NO]+;159.0614:[C9H8N2O-H]+;176.0685:[C10H9NO2]+H+ UHFFFAOYSA LBNQMJZBIOGTPK 87.77292755741891 91.0544_45.8;156.0531_8.9;157.0456_37.5;158.0576_999.0;159.0614_79.1;176.0685_12.5 6 11 267 267_CNP0305886 0.8119205635442087 0.7025031177615321 InChI=1S/C15H19NO5/c1-20-12-7-10-5-6-16(14(17)3-4-15(18)19)9-11(10)8-13(12)21-2/h7-8H,3-6,9H2,1-2H3,(H,18,19)/p-1 1934.0;2034.0;1834.0;865.0;765.0;653.0;765.0 2 91.0544:[C][C]c([c])c([c])[C];95.086:[C][C]c([c])c([c])[C];123.0803:[C][C][c]c([c][c]O[C])[C];158.0576:[C]1[C]c2[c][c]c([c]c2[C][N]1)O[C];159.0614:[C]1[C]c2[c][c]c([c]c2[C][N]1)O[C];164.0926:c1([C])[c]c(c([c]c1[C])O[C])O[C];176.0685:[C]1[C]c2[c]c(c([c]c2[C][N]1)O[C])[O] 292.11904625591 CNP0058218 C15H18NO5- 91.0544:[C7H8-H]+;95.086:[C7H8+2H]+H+;123.0803:[C8H10O]+H+;158.0576:[C10H10NO-2H]+;159.0614:[C10H10NO-H]+;164.0926:[C10H12O2]+;176.0685:[C10H11NO2-H]+ UHFFFAOYSA RVYJSJDCZIDPMY 87.63176364545794 91.0544_45.8;95.086_11.2;123.0803_8.9;158.0576_999.0;159.0614_79.1;164.0926_37.5;176.0685_12.5 7 11 267 267_CNP0058218 0.8388749506556209 0.7021728927478609 InChI=1S/C18H16N2O2/c1-2-19-15-10-6-4-8-13(15)17(21)20-14-9-5-3-7-12(14)11-16(20)18(19)22/h3-10,16H,2,11H2,1H3 653.0;1496.0;1115.0;1015.0;915.0;1934.0;653.0 2 91.0544:[c]1[c][c]c([C])[c][c]1;156.0531:[c]1[c][c]c2[C][C]([C]=O)N(c2[c]1)[C];157.0456:[c]1[c][c]c2[C][C](C([N])=O)[N]c2[c]1;158.0576:[c]1[c][c]c2[C][C](C([N])=O)[N]c2[c]1;159.0614:[c]1[c][c]c2[C][C](C([N])=O)[N]c2[c]1;164.0926:[C]([C])[N]C([C]1[C][c]c([c][c])[N]1)=O;176.0685:[C]([C])N(c1[c][c][c][c]c1[C]=O)[C]=O 292.121177752 CNP0346948 C18H16N2O2 91.0544:[C7H6]+H+;156.0531:[C10H7NO-H]+;157.0456:[C9H7N2O-2H]+;158.0576:[C9H7N2O-H]+;159.0614:[C9H7N2O]+;164.0926:[C9H10N2O+H]+H+;176.0685:[C10H9NO2]+H+ UHFFFAOYSA AOHZSXPEJBIIFW 87.59057066052135 91.0544_45.8;156.0531_8.9;157.0456_37.5;158.0576_999.0;159.0614_79.1;164.0926_37.5;176.0685_12.5 7 11 267 267_CNP0346948 0.8214443985655998 0.6963934124861516 InChI=1S/C18H16N2O2/c1-13(19-11-9-15-7-4-5-10-20-15)16-12-14-6-2-3-8-17(14)22-18(16)21/h2-8,10,12H,9,11H2,1H3 1072.0;1731.0;1672.0;1213.0;1113.0;1013.0;1013.0;2396.0;1465.0 2 91.0544:[c]1[c][c]c([c])[c][c]1;95.086:[c]([c][c][c][C][C])[c];123.0803:[c]([c])n[c][C][C]N=[C][C];156.0531:[c]1[c][c]c([c][c]C([C])=[N])c([c]1)o;157.0456:[c]1[c][c]c([c][c]C([C])=[N])c([c]1)o;158.0576:[c]1[c][c]c([c][c]C([C])=[N])c([c]1)o;159.0614:[c]1[c][c]c([c][c]C([C])=[N])c([c]1)o;164.0926:[c]([c])n[c][C][C]N=C([C])[c]c=O;176.0685:[c]1[c][c][c]c([c]1)oc([c]C([C])=[N])=O 292.121177752 CNP0043947 C18H16N2O2 91.0544:[C7H5+H]+H+;95.086:[C7H8+2H]+H+;123.0803:[C7H9N2+H]+H+;156.0531:[C10H8NO-2H]+;157.0456:[C10H8NO-H]+;158.0576:[C10H8NO]+;159.0614:[C10H8NO]+H+;164.0926:[C9H9N2O+2H]+H+;176.0685:[C10H7NO2+2H]+H+ UHFFFAOYSA FAHQBTJZKOTWST 86.8696257487016 91.0544_45.8;95.086_11.2;123.0803_8.9;156.0531_8.9;157.0456_37.5;158.0576_999.0;159.0614_79.1;164.0926_37.5;176.0685_12.5 9 11 267 267_CNP0043947 0.831865960018107 0.6962664952155394 InChI=1S/C18H16N2O2/c1-10-7-8-15-13(9-10)18(22,17(21)20-15)16-11(2)19-14-6-4-3-5-12(14)16/h3-9,19,22H,1-2H3,(H,20,21) 653.0;1584.0;1584.0;796.0;696.0;1324.0 2 91.0544:[c]1[c]c([C])[c][c][c]1;156.0531:[c]1[c]c([C])[c]c2c1N=[C]C2([c])[O];157.0456:[c]1[c]c([C])[c]c2c1N=[C]C2([c])[O];158.0576:[c]1[c][c]c2c([c]1)nc([C])c2[C][O];159.0614:[c]1[c][c]c2c([c]1)nc([C])c2[C][O];176.0685:[c]1[c]c([C])[c]c2c1N=C(C2([c])[O])[O] 292.121177752 CNP0229370 C18H16N2O2 91.0544:[C7H6]+H+;156.0531:[C10H6NO]+;157.0456:[C10H6NO]+H+;158.0576:[C10H9NO-H]+;159.0614:[C10H9NO]+;176.0685:[C10H8NO2+H]+H+ UHFFFAOYSA HVXXRYOVSSCAAY 86.8537938129 91.0544_45.8;156.0531_8.9;157.0456_37.5;158.0576_999.0;159.0614_79.1;176.0685_12.5 6 11 267 267_CNP0229370 0.8217386967720174 0.6934263821430915 InChI=1S/C18H16N2O2/c1-20(2)15-10-8-13(9-11-15)12-16-18(21)22-17(19-16)14-6-4-3-5-7-14/h3-12H,1-2H3 1017.0;1068.0;1068.0;970.0;970.0;2397.0;1070.0 2 91.0544:[c]1[c]c([c][c][c]1)[C];156.0531:[c]1[c][c][c]c([c]1)[C]=NC(=[C])[C]=O;157.0456:[c]1[c][c][c]c([c]1)[C]=NC(=[C])[C]=O;158.0576:[c]1[c]c([c][c]c1[N][C])[C]=[C][C]=O;159.0614:[c]1[c]c([c][c]c1[N][C])[C]=[C][C]=O;164.0926:[c]([c][c][C]=C([C]=O)[N])[c]N([C])[C];176.0685:[c]1[c]c([c][c]c1[N][C])[C]=[C]C(=O)[O] 292.121177752 CNP0157132 C18H16N2O2 91.0544:[C7H5+H]+H+;156.0531:[C10H6NO]+;157.0456:[C10H6NO]+H+;158.0576:[C10H8NO]+;159.0614:[C10H8NO]+H+;164.0926:[C9H9N2O+2H]+H+;176.0685:[C10H8NO2+H]+H+ UHFFFAOYSA GVIKVHOLUBDIRH 86.49951194396797 91.0544_45.8;156.0531_8.9;157.0456_37.5;158.0576_999.0;159.0614_79.1;164.0926_37.5;176.0685_12.5 7 11 267 267_CNP0157132 0.8098407612955507 0.6892366260826687 InChI=1S/C18H16N2O2/c1-11-7-8-14(9-12(11)2)20-18(21)15-10-13-5-3-4-6-16(13)22-17(15)19/h3-10,19H,1-2H3,(H,20,21) 653.0;1324.0;1025.0;1025.0;1044.0;1044.0;2396.0;1365.0 2 91.0544:[c]1[c][c]c([C])[c][c]1;95.086:[c][c]c([C])c([C])[c];156.0531:[c]1[c][c]c([c]c(c=[N])[C]=O)[c][c]1;157.0456:[c]1[c][c]c([c]c(c=[N])[C]=O)[c][c]1;158.0576:[c]1[c][c]c([C])[c]c1[N]C([c][c])=O;159.0614:[c]1[c][c]c([C])[c]c1[N]C([c][c])=O;164.0926:[c]([C])c([C])[c][c][N]C([c]c=[N])=O;176.0685:[c]1[c][c][c]c([c]1)oc([c]C([N])=O)=[N] 292.12117775200005 CNP0010088 C18H16N2O2 91.0544:[C7H6]+H+;95.086:[C7H9+H]+H+;156.0531:[C10H6NO]+;157.0456:[C10H6NO]+H+;158.0576:[C10H8NO]+;159.0614:[C10H8NO]+H+;164.0926:[C9H9N2O+2H]+H+;176.0685:[C9H6N2O2+H]+H+ UHFFFAOYSA CREUMVZEFGJIKN 85.9768726794064 91.0544_45.8;95.086_11.2;156.0531_8.9;157.0456_37.5;158.0576_999.0;159.0614_79.1;164.0926_37.5;176.0685_12.5 8 11 267 267_CNP0010088 0.8087330377607681 0.6852254938046183 InChI=1S/C18H16N2O2/c1-11-16(12-7-3-5-9-14(12)19-11)18(22)13-8-4-6-10-15(13)20(2)17(18)21/h3-10,19,22H,1-2H3 1773.0;1584.0;1584.0;796.0;696.0;1324.0 2 91.0544:[c]1[c][c]c([c][c]1)[c];156.0531:[c]1[c][c]c2c([c]1)N([C])C([C]2[c])=O;157.0456:[c]1[c][c]c2c([c]1)N([C])C([C]2[c])=O;158.0576:[c]1[c][c]c2c([c]1)nc([C])c2[C][O];159.0614:[c]1[c][c]c2c([c]1)nc([C])c2[C][O];176.0685:[c]1[c][c]c2c([c]1)N([C])C(C2([c])[O])=O 292.121177752 CNP0385826 C18H16N2O2 91.0544:[C7H4+2H]+H+;156.0531:[C10H6NO]+;157.0456:[C10H6NO]+H+;158.0576:[C10H9NO-H]+;159.0614:[C10H9NO]+;176.0685:[C10H8NO2+H]+H+ UHFFFAOYSA KRTBHNJQNOECRP 85.47651533314891 91.0544_45.8;156.0531_8.9;157.0456_37.5;158.0576_999.0;159.0614_79.1;176.0685_12.5 6 11 267 267_CNP0385826 0.8193095621097362 0.6831668820128032 InChI=1S/C18H16N2O2/c21-17-12-16(18(22)15-9-5-4-8-14(15)17)20-11-10-19-13-6-2-1-3-7-13/h1-9,12,19-20H,10-11H2 1639.0;1529.0;1048.0;1048.0;1044.0;1044.0;2020.0;1508.0 2 91.0544:[c]1[c][c]c([c][c]1)[C];123.0803:[c]([c])c([c][c])[N][C][C][N];156.0531:[c]1[c][c]c2c([c]1)C(C(=[C][C]2)[N])=O;157.0456:[c]1[c][c]c2c([c]1)C(C(=[C][C]2)[N])=O;158.0576:[c]1[c][c][c]c([c]1)C(C(=[C])[N][C])=O;159.0614:[c]1[c][c][c]c([c]1)C(C(=[C])[N][C])=O;164.0926:[c]([c])c([c])[N][C][C][N]C(=[C])[C]=O;176.0685:[c]1[c][c]c(c([c]1)C([C][N][C])=O)[C]=O 292.121177752 CNP0316576 C18H16N2O2 91.0544:[C7H4+2H]+H+;123.0803:[C7H10N2]+H+;156.0531:[C10H6NO]+;157.0456:[C10H6NO]+H+;158.0576:[C10H8NO]+;159.0614:[C10H8NO]+H+;164.0926:[C9H10N2O+H]+H+;176.0685:[C10H7NO2+2H]+H+ UHFFFAOYSA FUHMKOJLIWZIBP 85.21971963015912 91.0544_45.8;123.0803_8.9;156.0531_8.9;157.0456_37.5;158.0576_999.0;159.0614_79.1;164.0926_37.5;176.0685_12.5 8 11 267 267_CNP0316576 0.8071617534303807 0.6757477190863227 InChI=1S/C18H16N2O2/c1-12-5-4-8-15(9-12)20-17(21)16-10-13-6-2-3-7-14(13)11-19(16)18(20)22/h2-9,16H,10-11H2,1H3 305.0;710.0;610.0;1201.0 2 91.0544:[c]1[c][c][c][c]c1[C];158.0576:[c]1[c][c]c2[C][C]([C]=O)[N][C]c2[c]1;159.0614:[c]1[c][c]c2[C][C]([C]=O)[N][C]c2[c]1;176.0685:[c]1[c][c]c([c][c]1)N2C([C][N]C2=O)=O 292.121177752 CNP0372112 C18H16N2O2 91.0544:[C7H7]+;158.0576:[C10H9NO-H]+;159.0614:[C10H9NO]+;176.0685:[C9H5N2O2+2H]+H+ UHFFFAOYSA NIIVEORAPFZZME 84.29423714391457 91.0544_45.8;158.0576_999.0;159.0614_79.1;176.0685_12.5 4 11 267 267_CNP0372112 0.8057782643601767 0.6746094675298375 InChI=1S/C18H16N2O2/c21-17-14-6-1-2-7-15(14)18(22)20(17)11-19-16-8-4-3-5-13(16)12-9-10-12/h1-8,12,19H,9-11H2 1101.0;1934.0;1248.0;1148.0;1048.0;1977.0;305.0 2 91.0544:[c]1[c][c]c([C])[c][c]1;123.0803:[C]1[C][C]1c([c])[c][N][C][N];157.0456:[c]1[c][c]c2c([c]1)C(N([C][N])[C]2)=O;158.0576:[c]1[c][c]c2c([c]1)C(N([C][N])[C]2)=O;159.0614:[c]1[c][c]c2c([c]1)C(N([C][N])[C]2)=O;164.0926:[c]([c])c([c][C]1[C][C]1)[N][C][N][C]=O;176.0685:[c]1[c][c]c2c([c]1)C(N([C][N])C2=O)=O 292.121177752 CNP0362631 C18H16N2O2 91.0544:[C7H5+H]+H+;123.0803:[C7H9N2+H]+H+;157.0456:[C9H7N2O-2H]+;158.0576:[C9H7N2O-H]+;159.0614:[C9H7N2O]+;164.0926:[C9H10N2O+H]+H+;176.0685:[C9H7N2O2]+H+ UHFFFAOYSA YJBRVVGBKOFWBU 84.15224917425998 91.0544_45.8;123.0803_8.9;157.0456_37.5;158.0576_999.0;159.0614_79.1;164.0926_37.5;176.0685_12.5 7 11 267 267_CNP0362631 0.800375667135198 0.6739765574919783 InChI=1S/C18H16N2O2/c21-17-15(11-13-7-3-1-4-8-13)19-18(22)16(20-17)12-14-9-5-2-6-10-14/h1-11,16H,12H2,(H,19,22)(H,20,21) 348.0;2342.0;1201.0;1101.0;1001.0;918.0;961.0 2 91.0544:[c]1[c][c][c]c([c]1)[C];123.0803:[c]([c])c([c][c])[C][C][C][O];156.0531:[c]1[c][c][c]c([c]1)[C]=[C]N=C([C])[O];157.0456:[c]1[c][c][c]c([c]1)[C]=[C]N=C([C])[O];158.0576:[c]1[c][c][c]c([c]1)[C]=[C]N=C([C])[O];159.0614:[c]1[c][c][c]c([c]1)[C]=C(C(=[N])[O])[N];176.0685:[c]1[c][c][c]c([c]1)[C][C]([C][O])N=[C][O] 292.121177752 CNP0319280 C18H16N2O2 91.0544:[C7H7]+;123.0803:[C8H8O+2H]+H+;156.0531:[C10H8NO-2H]+;157.0456:[C10H8NO-H]+;158.0576:[C10H8NO]+;159.0614:[C9H7N2O]+;176.0685:[C10H10NO2]+ UHFFFAOYSA KJPNWHSBPATWCY 84.07329860244865 91.0544_45.8;123.0803_8.9;156.0531_8.9;157.0456_37.5;158.0576_999.0;159.0614_79.1;176.0685_12.5 7 11 267 267_CNP0319280 0.8009334472375043 0.6726820969606321 InChI=1S/C18H16N2O2/c21-17-16-10-14-8-4-5-9-15(14)12-19(16)18(22)20(17)11-13-6-2-1-3-7-13/h1-9,16H,10-12H2 305.0;710.0;610.0;1463.0 2 91.0544:[c]1[c][c][c]c([c]1)[C];158.0576:[c]1[c][c]c2[C][C]([C]=O)[N][C]c2[c]1;159.0614:[c]1[c][c]c2[C][C]([C]=O)[N][C]c2[c]1;176.0685:[c]1[c][c]c([C][C]([C]=O)[N][C]=O)[c][c]1 292.121177752 CNP0373380 C18H16N2O2 91.0544:[C7H7]+;158.0576:[C10H9NO-H]+;159.0614:[C10H9NO]+;176.0685:[C10H7NO2+2H]+H+ UHFFFAOYSA GJCZJCSKVBWTPZ 83.91182478622879 91.0544_45.8;158.0576_999.0;159.0614_79.1;176.0685_12.5 4 11 267 267_CNP0373380 0.8074486891858851 0.6690790645992264 InChI=1S/C18H16N2O2/c21-18(13-6-2-1-3-7-13)22-16-10-11-20-12-14-8-4-5-9-15(14)19-17(16)20/h1-9,16H,10-12H2 610.0;1213.0;1113.0;1013.0;753.0;1570.0 2 91.0544:[c]1[c][c]c([C])[c][c]1;157.0456:[c]1[c][c]c2[C][N]C([C][O])=Nc2[c]1;158.0576:[c]1[c][c]c2[C][N]C([C][O])=Nc2[c]1;159.0614:[c]1[c][c]c2[C][N]C([C][O])=Nc2[c]1;164.0926:[c]1[c][c][c]c([c]1)C(=O)O[C][C][C];176.0685:[c]([c])[c]c([c][c])C(=O)O[C][C][C][N] 292.121177752 CNP0366885 C18H16N2O2 91.0544:[C7H6]+H+;157.0456:[C9H7N2O-2H]+;158.0576:[C9H7N2O-H]+;159.0614:[C9H7N2O]+;164.0926:[C10H10O2+H]+H+;176.0685:[C10H10NO2]+ UHFFFAOYSA PBGDBZBJVKDLOM 83.46237470932704 91.0544_45.8;157.0456_37.5;158.0576_999.0;159.0614_79.1;164.0926_37.5;176.0685_12.5 6 11 267 267_CNP0366885 0.7945244974093528 0.6597881893115233 InChI=1S/C18H16N2O2/c1-13(2)16-17(21)19(14-9-5-3-6-10-14)20(18(16)22)15-11-7-4-8-12-15/h3-12H,1-2H3 1059.0;959.0;859.0;859.0;1117.0 2 156.0531:[c]1[c][c][c]c([c]1)[N]C([C]=[C][C])=O;157.0456:[c]1[c][c][c]c([c]1)[N]C([C]=[C][C])=O;158.0576:[c]1[c][c][c]c([c]1)[N]C([C]=[C][C])=O;159.0614:[c]1[c][c][c]c([c]1)[N]C([C]=[C][C])=O;176.0685:[c]1[c][c][c]c([c]1)N2C([C]C([N]2)=O)=O 292.121177752 CNP0072137 C18H16N2O2 156.0531:[C10H8NO-2H]+;157.0456:[C10H8NO-H]+;158.0576:[C10H8NO]+;159.0614:[C10H8NO]+H+;176.0685:[C9H5N2O2+2H]+H+ UHFFFAOYSA PDPQOBMGUDTPIR 82.30341076071748 156.0531_8.9;157.0456_37.5;158.0576_999.0;159.0614_79.1;176.0685_12.5 5 11 267 267_CNP0072137 0.7801418048739218 0.6561119389439961 InChI=1S/C18H16N2O2/c21-18-17-14(8-9-19-18)15-10-13(6-7-16(15)20-17)22-11-12-4-2-1-3-5-12/h1-7,10,20H,8-9,11H2,(H,19,21) 360.0;1013.0;1013.0;1013.0;1013.0;1213.0 2 91.0544:[c]1[c][c][c]c([c]1)[C];156.0531:[c]1[c][c][c]c2c([C])c([C]=O)nc12;157.0456:[c]1[c][c][c]c2c([C])c([C]=O)nc12;158.0576:[c]1[c][c][c]c2[c]c(C([N])=O)nc12;159.0614:[c]1[c]c([c]c2c([C][C])[c]nc12)[O];176.0685:[c]1[c]c([c]c2[c]c(C([N])=O)nc12)[O] 292.121177752 CNP0122942 C18H16N2O2 91.0544:[C7H7]+;156.0531:[C10H6NO]+;157.0456:[C10H6NO]+H+;158.0576:[C9H5N2O]+H+;159.0614:[C10H8NO]+H+;176.0685:[C9H5N2O2+2H]+H+ UHFFFAOYSA GFULUZWYBKHEKQ 81.84482731081737 91.0544_45.8;156.0531_8.9;157.0456_37.5;158.0576_999.0;159.0614_79.1;176.0685_12.5 6 11 267 267_CNP0122942 0.8276684650773819 0.6515395737562921 InChI=1S/C18H16N2O2/c1-12(13-7-3-2-4-8-13)20-18(22)17(21)15-11-19-16-10-6-5-9-14(15)16/h2-12,19H,1H3,(H,20,22) 653.0;1729.0;1048.0;1048.0;1148.0;1191.0;348.0 2 91.0544:[c]1[c][c][c]c([c]1)[C];95.086:[c]([c])c([c][c])[C][C];156.0531:[c]1[c][c]c2c([c]nc2[c]1)[C][C]=O;157.0456:[c]1[c][c]c2c([c]nc2[c]1)[C][C]=O;158.0576:[c]1[c][c]c2c([c]nc2[c]1)[C][C]=O;159.0614:[c]1[c][c][c]c([c]1)[C]([C])[N]C([C])=O;176.0685:[c]1[c][c][c]c([c]1)[C]([C])[N]C([C]=O)=O 292.121177752 CNP0271721 C18H16N2O2 91.0544:[C7H6]+H+;95.086:[C7H8+2H]+H+;156.0531:[C10H6NO]+;157.0456:[C10H6NO]+H+;158.0576:[C10H6NO+H]+H+;159.0614:[C10H10NO-H]+;176.0685:[C10H10NO2]+ UHFFFAOYSA JCQKMELKMGOGMR 81.2744605532913 91.0544_45.8;95.086_11.2;156.0531_8.9;157.0456_37.5;158.0576_999.0;159.0614_79.1;176.0685_12.5 7 11 267 267_CNP0271721 0.8150827976709858 0.6460913882417105 InChI=1S/C18H16N2O2/c21-18-15-11-14(22-12-13-5-2-1-3-6-13)8-9-16(15)19-17-7-4-10-20(17)18/h1-3,5-6,8-9,11H,4,7,10,12H2 360.0;1877.0;1013.0;1013.0;1113.0;1201.0 2 91.0544:[c]1[c][c][c]c([c]1)[C];156.0531:[c]([c])c([c])[C]Oc1[c][c][c][c][c]1;157.0456:[c]1[c][c][c]c2c1nc([C])nc2=O;158.0576:[c]1[c][c][c]c2c1nc([C])nc2=O;159.0614:[c]1[c][c][c]c2c1nc([C])nc2=O;176.0685:[c]1[c]c([c]c2c1n[c]nc2=O)O[C] 292.121177752 CNP0321956 C18H16N2O2 91.0544:[C7H7]+;156.0531:[C11H8O]+;157.0456:[C9H5N2O]+;158.0576:[C9H5N2O]+H+;159.0614:[C9H5N2O+H]+H+;176.0685:[C9H5N2O2+2H]+H+ UHFFFAOYSA GRMACNJFEQDOON 80.59484206728128 91.0544_45.8;156.0531_8.9;157.0456_37.5;158.0576_999.0;159.0614_79.1;176.0685_12.5 6 11 267 267_CNP0321956 0.828276819472351 0.642944877926938 InChI=1S/C15H17FN2O3/c16-11-2-1-10-6-17(13-7-20-8-13)4-3-12-9-21-15(19)18(12)14(10)5-11/h1-2,5,12-13H,3-4,6-9H2 1194.0;1920.0;2020.0;1294.0;1725.0;1194.0;1318.0;1058.0 2 91.0544:[c]1[c]c([C])[c][c][c]1;156.0531:[c]([c][c]N1[C]([C])[C]OC1=O)F;157.0456:[c]([c][c]N1[C]([C])[C]OC1=O)F;158.0576:[c]1[c]c([C][N][C]2[C]O[C]2)[c][c][c]1;158.1191:[C]([C][C][C][O])N([C])[C]1[C]O[C]1;159.0614:[c]1[c]c([C][N][C]2[C]O[C]2)[c][c][c]1;164.0926:[c]1[c]c([C])c([c]c1F)[N][C]([C])[C];176.0685:[c]1[c]c2[C][N][C][C][C][N]c2[c]c1F 292.122320624 CNP0007739 C15H17FN2O3 91.0544:[C7H5+H]+H+;156.0531:[C7H6FNO2]+H+;157.0456:[C7H6FNO2+H]+H+;158.0576:[C10H10NO-2H]+;158.1191:[C8H14NO2+H]+H+;159.0614:[C10H10NO-H]+;164.0926:[C10H10FN]+H+;176.0685:[C10H10FN2-H]+ UHFFFAOYSA UAJIXSYCUGUCPP 80.20233954132702 91.0544_45.8;156.0531_8.9;157.0456_37.5;158.0576_999.0;158.1191_8.7;159.0614_79.1;164.0926_37.5;176.0685_12.5 8 11 267 267_CNP0007739 0.7776040947047694 0.6397846837602689 InChI=1S/C18H16N2O2/c1-2-11-3-5-12(6-4-11)17-14-8-7-13(21)9-16(14)22-18(20)15(17)10-19/h3-9,17,21H,2,20H2,1H3 696.0;1324.0;1932.0;1056.0;1156.0;2132.0;1256.0;796.0 2 91.0544:[c]1[c]c([C])[c][c][c]1;95.086:[C]([C])c([c][c])[c][c];156.0531:[c]([c])c([c])[C]c1[c][c]c([c][c]1)[O];157.0456:[c]1[c][c][c]c([c]1)OC(=[C]C#N)[N];158.0576:[c]1[c][c][c]c([c]1)OC(=[C]C#N)[N];158.1191:[C]([C])c1[c][c]c([c][c]1)[C]c([c])[c];159.0614:[c]1[c][c][c]c([c]1)OC(=[C]C#N)[N];176.0685:[c]1[c]c([c]c([c]1)OC(=[C]C#N)[N])[O] 292.12117775200005 CNP0408227 C18H16N2O2 91.0544:[C7H6]+H+;95.086:[C7H9+H]+H+;156.0531:[C11H8O]+;157.0456:[C9H4N2O]+H+;158.0576:[C9H4N2O+H]+H+;158.1191:[C12H11+2H]+H+;159.0614:[C9H4N2O+2H]+H+;176.0685:[C9H6N2O2+H]+H+ UHFFFAOYSA QLNOPUGHMYGZAB 79.8081300619873 91.0544_45.8;95.086_11.2;156.0531_8.9;157.0456_37.5;158.0576_999.0;158.1191_8.7;159.0614_79.1;176.0685_12.5 8 11 267 267_CNP0408227 0.7790101691612346 0.604422157618245 InChI=1S/C18H16N2O2/c1-20-7-6-11-8-14-17(22-10-21-14)16-13-5-3-2-4-12(13)9-19-18(20)15(11)16/h2-5,8-9,18H,6-7,10H2,1H3 1061.0;1920.0;1989.0;1573.0;1473.0;1373.0;2032.0;1058.0 2 91.0544:[c]1[c][c]c([C])[c][c]1;123.0803:[C]([C])N([C])[C]N=[C][c][c];156.0531:[c]1[c][c]c([C]=[N])c([c]1)-[c][c]O[C];157.0456:[C]1[C]c2[c]c([c][c]c2[C]N1[C])[O];158.0576:[C]1[C]c2[c]c([c][c]c2[C]N1[C])[O];159.0614:[C]1[C]c2[c]c([c][c]c2[C]N1[C])[O];164.0926:[C]1[C]c([c][c][O])[c][C](N=[C])N1[C];176.0685:[C]1[C]c2[c]c3c([c]c2[C][N]1)O[C]O3 292.121177752 CNP0369682 C18H16N2O2 91.0544:[C7H5+H]+H+;123.0803:[C7H10N2]+H+;156.0531:[C10H7NO-H]+;157.0456:[C10H9NO-2H]+;158.0576:[C10H9NO-H]+;159.0614:[C10H9NO]+;164.0926:[C9H10N2O+H]+H+;176.0685:[C10H8NO2+H]+H+ UHFFFAOYSA IYXPLTSTKGDBLL 75.39693179904081 91.0544_45.8;123.0803_8.9;156.0531_8.9;157.0456_37.5;158.0576_999.0;159.0614_79.1;164.0926_37.5;176.0685_12.5 8 11 267 267_CNP0369682 0.7582830371667618 0.6018644979506862 InChI=1S/C12H20O8/c1-12(2)4-19-11(17)9(12)18-3-5-6(13)7(14)8(15)10(16)20-5/h5-10,13-16H,3-4H2,1-2H3 1156.0;1056.0;1056.0;1156.0;1156.0 2 156.0531:[C]([C]O[C]1C(=O)O[C][C]1[C])[O];157.0456:[C]([C]O[C]1C(=O)O[C][C]1[C])[O];158.0576:[C]([C]O[C]1C(=O)O[C][C]1[C])[O];159.0614:[C]([C]O[C]1C(=O)O[C][C]1[C])[O];176.0685:[C]1([C]O[C])[C][C]([C]([C]([O])O1)[O])[O] 292.1158176 CNP0262875 C12H20O8 156.0531:[C7H9O4-H]+;157.0456:[C7H9O4]+;158.0576:[C7H9O4]+H+;159.0614:[C7H9O4+H]+H+;176.0685:[C7H10O5+H]+H+ UHFFFAOYSA GDSQVKRZOYJXNE 75.07788378088081 156.0531_8.9;157.0456_37.5;158.0576_999.0;159.0614_79.1;176.0685_12.5 5 11 267 267_CNP0262875 0.7376402098573028 0.6005169123143176 InChI=1S/C12H20O8/c1-4-10-5(2-7(14)17-4)18-12-11(20-10)9(16)8(15)6(3-13)19-12/h4-16H,2-3H2,1H3 1156.0;1056.0;1056.0;1156.0;1256.0 2 156.0531:[C]12[C][C]([O])O[C][C]1O[C][C]O2;157.0456:[C]12[C][C]([O])O[C][C]1O[C][C]O2;158.0576:[C]12[C][C]([O])O[C][C]1O[C][C]O2;159.0614:[C]12[C][C]([O])O[C][C]1O[C][C]O2;176.0685:[C]12[C][C]([O])O[C][C]1O[C][C](O2)[O] 292.1158176 CNP0161427 C12H20O8 156.0531:[C7H9O4-H]+;157.0456:[C7H9O4]+;158.0576:[C7H9O4]+H+;159.0614:[C7H9O4+H]+H+;176.0685:[C7H9O5+2H]+H+ UHFFFAOYSA KQQPVDNYGOQDHJ 74.90978302375598 156.0531_8.9;157.0456_37.5;158.0576_999.0;159.0614_79.1;176.0685_12.5 5 11 267 267_CNP0161427 0.7349351756922844 0.5976613598584412 InChI=1S/C18H16N2O2/c21-18(22)15-10-13-12-8-4-5-9-14(12)19-17(13)16(20-15)11-6-2-1-3-7-11/h1-9,15-16,19-20H,10H2,(H,21,22) 653.0;1256.0;1156.0;1056.0;796.0 2 91.0544:[c]1[c][c][c]c([c]1)[C];157.0456:[c]1[c][c][c]c([c]1)[C][N][C]([C])[C]=O;158.0576:[c]1[c][c][c]c([c]1)[C][N][C]([C])[C]=O;159.0614:[c]1[c][c][c]c([c]1)[C][N][C]([C])[C]=O;176.0685:[c]1[c][c][c]c([c]1)[C][N][C]([C])C(=O)[O] 292.121177752 CNP0365508 C18H16N2O2 91.0544:[C7H6]+H+;157.0456:[C10H9NO-2H]+;158.0576:[C10H9NO-H]+;159.0614:[C10H9NO]+;176.0685:[C10H11NO2-H]+ UHFFFAOYSA ZJSUEWDIHUPPRO 74.55357521262493 91.0544_45.8;157.0456_37.5;158.0576_999.0;159.0614_79.1;176.0685_12.5 5 11 267 267_CNP0365508 0.7874228534858358 0.5853818791587311 InChI=1S/C18H16N2O2/c1-2-22-14-8-9-15(17(21)10-14)18-16(11-19-12-20-18)13-6-4-3-5-7-13/h3-12,21H,2H2,1H3 1324.0;2649.0;1785.0;1672.0;1572.0;1572.0;1773.0;1225.0 2 91.0544:[c]1[c][c][c]c([c]1)-[c];123.0803:[C]([C])Oc([c][c][c]-[c])[c];156.0531:[C]([C])Oc1[c][c]c([c][c]1)-[c]n[c];157.0456:[c]([c])c(c([c])[O])-c1[c][c]n[c]n1;158.0576:[c]([c])c(c([c])[O])-c1[c][c]n[c]n1;159.0614:[c]([c])c(c([c])[O])-c1[c][c]n[c]n1;164.0926:[C]([C])Oc1[c][c]c(c([c]1)[O])-[c][c];176.0685:[C]([C])Oc1[c][c]c(c([c]1)[O])-[c]n[c] 292.121177752 CNP0073710 C18H16N2O2 91.0544:[C7H5+H]+H+;123.0803:[C8H8O+2H]+H+;156.0531:[C10H8NO-2H]+;157.0456:[C9H6N2O-H]+;158.0576:[C9H6N2O]+;159.0614:[C9H6N2O]+H+;164.0926:[C10H9O2+2H]+H+;176.0685:[C10H10NO2]+ UHFFFAOYSA SQJNKBMFONAESM 73.02180613835411 91.0544_45.8;123.0803_8.9;156.0531_8.9;157.0456_37.5;158.0576_999.0;159.0614_79.1;164.0926_37.5;176.0685_12.5 8 11 267 267_CNP0073710 0.735654074489937 0.5639823216470271 InChI=1S/C12H20O8/c1-6(13)20-10(2)4-7(14)11(16)5-8(15)19-9(18-3)12(10,11)17/h7-9,14-17H,4-5H2,1-3H3 1256.0;1144.0;1044.0;1144.0 2 157.0456:[C]1([C]C([C])([C](C1([C])[O])[O])[O])[O];158.0576:C([C])(=O)OC([C])([C][C][O])[C][O];159.0614:C([C])(=O)OC([C])([C][C][O])[C][O];176.0685:[C]([C])([C]([C][C]([O])O[C]O[C])[O])[O] 292.1158176 CNP0420390 C12H20O8 157.0456:[C7H11O4-2H]+;158.0576:[C7H11O4-H]+;159.0614:[C7H11O4]+;176.0685:[C7H13O5-H]+ UHFFFAOYSA XBRNTTFVNNKQAM 70.35237888804032 157.0456_37.5;158.0576_999.0;159.0614_79.1;176.0685_12.5 4 11 267 267_CNP0420390 0.7139107910442669 0.5629683986750571 InChI=1S/C12H20O8/c1-3-5(4-2)11(18)20-12-8(15)6(13)7(14)9(19-12)10(16)17/h5-9,12-15H,3-4H2,1-2H3,(H,16,17) 1256.0;1156.0;1056.0;1056.0 2 157.0456:[C]([C])[C]([C])C(=O)O[C]([C][O])[O];158.0576:[C]([C])[C]([C])C(=O)O[C]([C][O])[O];159.0614:[C]([C])[C]([C])C(=O)O[C]([C][O])[O];176.0685:[C]([C])[C]C(=O)O[C]([C]([C][O])[O])[O] 292.1158176 CNP0334891 C12H20O8 157.0456:[C7H11O4-2H]+;158.0576:[C7H11O4-H]+;159.0614:[C7H11O4]+;176.0685:[C7H11O5]+H+ UHFFFAOYSA DSDKCHXYBGANNO 70.225899935865 157.0456_37.5;158.0576_999.0;159.0614_79.1;176.0685_12.5 4 11 267 267_CNP0334891 0.7131239212480395 0.5431180188211138 InChI=1S/C18H16N2O2/c1-11(2)12-6-7-15-13(9-12)14(18(21)22)10-17(20-15)16-5-3-4-8-19-16/h3-11H,1-2H3,(H,21,22) 1224.0;1685.0;1585.0;1685.0;1785.0;2448.0;1325.0 2 95.086:[c][c]c([c])[C]([C])[C];156.0531:[c]1[c]c([c]c([c][C]=O)[c]1)[C]([C])[C];157.0456:[c]1[c][c]c(-c([c][c][C]=O)[n])n[c]1;158.0576:[c]1[c][c]c(-c([c][c][C]=O)[n])n[c]1;159.0614:[c]1[c][c]c(-c([c][c][C]=O)[n])n[c]1;164.0926:[C]([C])([C])c([c])[c][c]c([c])C(=O)[O];176.0685:[c]1[c][c]c(-c([c][c]C(=O)[O])[n])n[c]1 292.121177752 CNP0112579 C18H16N2O2 95.086:[C7H10]+H+;156.0531:[C11H9O-H]+;157.0456:[C9H4N2O]+H+;158.0576:[C9H4N2O+H]+H+;159.0614:[C9H4N2O+2H]+H+;164.0926:[C10H11O2]+H+;176.0685:[C9H6N2O2+H]+H+ UHFFFAOYSA PRUCDCVAOWLHDX 67.74972046896644 95.086_11.2;156.0531_8.9;157.0456_37.5;158.0576_999.0;159.0614_79.1;164.0926_37.5;176.0685_12.5 7 11 267 267_CNP0112579 0.7232129654048881 0.5431180188211138 InChI=1S/C18H16N2O2/c1-11(2)13-3-4-16-14(9-13)15(18(21)22)10-17(20-16)12-5-7-19-8-6-12/h3-11H,1-2H3,(H,21,22) 1224.0;1685.0;1585.0;1685.0;1785.0;2448.0;1325.0 2 95.086:[c][c]c([c])[C]([C])[C];156.0531:[c]1[c]c([c]c([c][C]=O)[c]1)[C]([C])[C];157.0456:[c]1[c]c([c][c]n1)-c([c][c][C]=O)[n];158.0576:[c]1[c]c([c][c]n1)-c([c][c][C]=O)[n];159.0614:[c]1[c]c([c][c]n1)-c([c][c][C]=O)[n];164.0926:[C]([C])([C])c([c])[c][c]c([c])C(=O)[O];176.0685:[c]1[c]c([c][c]n1)-c([c][c]C(=O)[O])[n] 292.121177752 CNP0299369 C18H16N2O2 95.086:[C7H10]+H+;156.0531:[C11H9O-H]+;157.0456:[C9H4N2O]+H+;158.0576:[C9H4N2O+H]+H+;159.0614:[C9H4N2O+2H]+H+;164.0926:[C10H11O2]+H+;176.0685:[C9H6N2O2+H]+H+ UHFFFAOYSA FEYLOYRRVSDAEY 67.74972046896644 95.086_11.2;156.0531_8.9;157.0456_37.5;158.0576_999.0;159.0614_79.1;164.0926_37.5;176.0685_12.5 7 11 267 267_CNP0299369 0.7229707927504445 0.5352314916560057 InChI=1S/C18H16N2O2/c21-17-5-1-13(2-6-17)9-15-11-20-16(12-19-15)10-14-3-7-18(22)8-4-14/h1-8,11-12,21-22H,9-10H2 808.0;1773.0;1673.0;1325.0;1225.0 2 91.0544:[c]1[c]c([c][c][c]1)[C];156.0531:[c]1[c]c([c][c]c1[O])[C][c][c]n[c];157.0456:[c]1[c]c([c][c]c1[O])[C][c][c]n[c];158.0576:[c]1[c]c([c][c]c1[O])[C]c([c])n[c];159.0614:[c]1[c]c([c][c]c1[O])[C]c([c])n[c] 292.121177752 CNP0355935 C18H16N2O2 91.0544:[C7H5+H]+H+;156.0531:[C10H8NO-2H]+;157.0456:[C10H8NO-H]+;158.0576:[C10H9NO-H]+;159.0614:[C10H9NO]+ UHFFFAOYSA ZTMRSAAMNPFCIE 66.76593795321278 91.0544_45.8;156.0531_8.9;157.0456_37.5;158.0576_999.0;159.0614_79.1 5 11 267 267_CNP0355935 0.7024022913679545 0.5337721416674288 InChI=1S/C18H16N2O2/c1-22-17-9-5-4-8-16(17)20-18(21)19-15-11-10-13-6-2-3-7-14(13)12-15/h2-12H,1H3,(H2,19,20,21) 1324.0;1629.0;1529.0;1529.0;1529.0;1324.0 2 91.0544:[c]1[c][c]c([c])[c][c]1;156.0531:[c]([c])c1[c]c([c][c]c1[c])N=[C][O];157.0456:[c]([c])c1[c]c([c][c]c1[c])N=[C][O];158.0576:[c]([c])c1[c]c([c][c]c1[c])N=[C][O];159.0614:[c]([c])c1[c]c([c][c][c]1)N=C([N])[O];176.0685:[c]1[c][c]c(c([c]1)O[C])[N]C(=N[c])[O] 292.121177752 CNP0082969 C18H16N2O2 91.0544:[C7H5+H]+H+;156.0531:[C10H7NO-H]+;157.0456:[C10H7NO]+;158.0576:[C10H7NO]+H+;159.0614:[C9H7N2O]+;176.0685:[C9H9N2O2-H]+ UHFFFAOYSA ISADADAHPHHLEM 66.58389546821645 91.0544_45.8;156.0531_8.9;157.0456_37.5;158.0576_999.0;159.0614_79.1;176.0685_12.5 6 11 267 267_CNP0082969 0.7067749602076238 0.5329697489215517 InChI=1S/C12H20O8/c13-5-3-1-2-4-6(5)19-12-9(16)7(14)8(15)10(20-12)11(17)18/h5-10,12-16H,1-4H2,(H,17,18) 1592.0;1492.0;1392.0;1392.0;1244.0 2 156.0531:[C]([C])[C][C]O[C]O[C]C(=O)[O];157.0456:[C]([C])[C][C]O[C]O[C]C(=O)[O];158.0576:[C]([C])[C][C]O[C]O[C]C(=O)[O];159.0614:[C]([C])[C][C]O[C]O[C]C(=O)[O];176.0685:[C]([C])O[C]1[C]([C]([C]([C]O1)[O])[O])[O] 292.1158176 CNP0216236 C12H20O8 156.0531:[C7H10O4-2H]+;157.0456:[C7H10O4-H]+;158.0576:[C7H10O4]+;159.0614:[C7H10O4]+H+;176.0685:[C7H9O5+2H]+H+ UHFFFAOYSA YSQVRHWOIXJOLQ 66.48380325555613 156.0531_8.9;157.0456_37.5;158.0576_999.0;159.0614_79.1;176.0685_12.5 5 11 267 267_CNP0216236 0.6945090943561211 0.5130876132206244 InChI=1S/C15H17FN2O3/c1-8(2)17-15(20)14-12(9(3)19)13(18-21-14)10-4-6-11(16)7-5-10/h4-9,19H,1-3H3,(H,17,20) 1909.0;2649.0;753.0;1903.0;1803.0;1703.0;1572.0 2 91.0544:[c]1[c]c([c][c][c]1)-[c];123.0803:[c][c]c([c])-[c][c][C]([C])[O];156.0531:[C]([C])(c1[c]noc1C(=[N])[O])[O];157.0456:[c]1[c]c([c][c][c]1)-c([c][C]([C])[O])[n];158.0576:[c]1[c]c([c][c][c]1)-c([c][C]([C])[O])[n];159.0614:[c]1[c]c([c][c][c]1)-c([c][C]([C])[O])[n];176.0685:[c][c]c([c][c])-c1c([C]([C])[O])[c]on1 292.122320624 CNP0007586 C15H17FN2O3 91.0544:[C7H4+2H]+H+;123.0803:[C8H8O+2H]+H+;156.0531:[C6H6N2O3+H]+H+;157.0456:[C10H9NO-2H]+;158.0576:[C10H9NO-H]+;159.0614:[C10H9NO]+;176.0685:[C10H9NO2]+H+ UHFFFAOYSA MEHMQUMPPOXSKX 64.00366249538085 91.0544_45.8;123.0803_8.9;156.0531_8.9;157.0456_37.5;158.0576_999.0;159.0614_79.1;176.0685_12.5 7 11 267 267_CNP0007586 0.68920590979803 0.4972485886433703 InChI=1S/C18H16N2O2/c1-9-15(11(3)21)6-13-5-14-7-16(12(4)22)10(2)20-18(14)8-17(13)19-9/h5-8H,1-4H3 2649.0;2548.0;1324.0;1224.0 2 156.0531:c1([C])c([c][c]c([c][c])n1)C([C])=O;157.0456:c([C])(c([c])C([C])=O)n[c][c][c][c];158.0576:c1([C])c([c]c([c])c([c])n1)C([C])=O;159.0614:c1([C])c([c]c([c])c([c])n1)C([C])=O 292.121177752 CNP0025141 C18H16N2O2 156.0531:[C10H8NO-2H]+;157.0456:[C10H8NO-H]+;158.0576:[C10H9NO-H]+;159.0614:[C10H9NO]+ UHFFFAOYSA OZRMSYBAGNVOAD 62.02786819207402 156.0531_8.9;157.0456_37.5;158.0576_999.0;159.0614_79.1 4 11 267 267_CNP0025141 0.7051490939597245 0.490480604284484 InChI=1S/C13H16N4O4/c1-8(18)17-6-3-9(11(17)13(20)21-2)16-12(19)10-7-14-4-5-15-10/h4-5,7,9,11H,3,6H2,1-2H3,(H,16,19) 1266.0;1366.0;653.0;1058.0 2 156.0531:C([C])([N][C]([C][N])C(=O)O[C])=O;158.0576:C([C])([N][C]([C][N])C(=O)O[C])=O;164.0926:[c]1[c]n[c]c(C(=N[C][C][C])[O])n1;176.0685:[c]1[c]n[c]c(C(=N[C][C][C][N])[O])n1 292.117154992 CNP0035793 C13H16N4O4 156.0531:[C6H8N2O3]+;158.0576:[C6H8N2O3+H]+H+;164.0926:[C8H9N3O]+H+;176.0685:[C8H9N4O-H]+ UHFFFAOYSA YEBGFUOYIYYWLZ 61.18361513369057 156.0531_8.9;158.0576_999.0;164.0926_37.5;176.0685_12.5 4 11 267 267_CNP0035793 0.6787010825889312 0.4651387120468398 InChI=1S/C18H16N2O2/c1-2-11-10-20-8-7-13-12-5-3-4-6-15(12)19-17(13)16(20)9-14(11)18(21)22/h3-6,9-10H,2,7-8H2,1H3,(H,21,22) 1877.0;1520.0;1420.0;1465.0 2 91.0544:[c][c][c]c=[C][C][C];158.0576:[C]([C])C1=[C]N([C][C])[C][C]=C1[C]=O;159.0614:[C]([C])C1=[C]N([C][C])[C][C]=C1[C]=O;176.0685:[C]1[C][C][C]=C2[C]=C([C]=[C]N12)C(=O)[O] 292.121177752 CNP0310376 C18H16N2O2 91.0544:[C7H7]+;158.0576:[C10H10NO-2H]+;159.0614:[C10H10NO-H]+;176.0685:[C10H7NO2+2H]+H+ UHFFFAOYSA CZBXROWRBACCHV 58.02241249308999 91.0544_45.8;158.0576_999.0;159.0614_79.1;176.0685_12.5 4 11 267 267_CNP0310376 0.6604431607572046 0.4611077680238857 InChI=1S/C15H17FN2O3/c1-10(19)17-7-13-14(8-17)21-9-15(20)18(13)6-11-2-4-12(16)5-3-11/h2-5,13-14H,6-9H2,1H3 789.0;1889.0;1989.0;2089.0;1318.0;1920.0 2 91.0544:[c]1[c]c([c][c][c]1)[C];156.0531:[c]([c][c][C][N]C([C][O])=O)[c]F;157.0456:[c]([c][c][C][N]C([C][O])=O)[c]F;158.0576:[c]([c][c][C][N]C([C][O])=O)[c]F;164.0926:[c]1[c]c([c][c]c1F)[C][N][C][C][C];176.0685:[c][c]c([c][c])[C]N1[C][C]O[C]C1=O 292.12232062400005 CNP0004084 C15H17FN2O3 91.0544:[C7H6]+H+;156.0531:[C7H6FNO2]+H+;157.0456:[C7H6FNO2+H]+H+;158.0576:[C7H6FNO2+2H]+H+;164.0926:[C10H10FN]+H+;176.0685:[C10H10NO2]+ UHFFFAOYSA FTRDIZQUVXSIAQ 57.51958378677313 91.0544_45.8;156.0531_8.9;157.0456_37.5;158.0576_999.0;164.0926_37.5;176.0685_12.5 6 11 267 267_CNP0004084 0.662149467677026 0.454736944238632 InChI=1S/C18H16N2O2/c1-11(2)9-10-12-5-3-7-14-16(12)20-17-13(18(21)22)6-4-8-15(17)19-14/h3-9H,10H2,1-2H3,(H,21,22) 1672.0;1224.0;1784.0;2067.0;2167.0;2448.0 2 91.0544:[c]([c])[c][C][C]=[C][C];95.086:[C]([C]=C([C])[C])[c][c];157.0456:[c]1[c][c]c2c(c1[C]=O)n[c][c]n2;158.0576:[c]1[c][c]c2c(c1[C][O])n[c][c]n2;159.0614:[c]1[c][c]c2c(c1[C][O])n[c][c]n2;176.0685:[C]([C]=C([C])[C])[c][c]n[c][c]C(=O)[O] 292.121177752 CNP0318062 C18H16N2O2 91.0544:[C7H8-H]+;95.086:[C7H10]+H+;157.0456:[C9H2N2O+2H]+H+;158.0576:[C9H4N2O+H]+H+;159.0614:[C9H4N2O+2H]+H+;176.0685:[C10H10NO2]+ UHFFFAOYSA WLQXISHGKXGNFV 56.724873400355 91.0544_45.8;95.086_11.2;157.0456_37.5;158.0576_999.0;159.0614_79.1;176.0685_12.5 6 11 267 267_CNP0318062 0.6772187132328844 0.4538352662883229 InChI=1S/C18H16N2O2/c1-11(2)9-10-12-5-3-7-14-16(12)19-15-8-4-6-13(18(21)22)17(15)20-14/h3-9H,10H2,1-2H3,(H,21,22) 1672.0;1224.0;1784.0;2067.0;2167.0;2649.0 2 91.0544:[c]([c])[c][C][C]=[C][C];95.086:[C]([C]=C([C])[C])[c][c];157.0456:[c]1[c][c]c2c(c1[C]=O)n[c][c]n2;158.0576:[c]1[c][c]c2c(c1[C][O])n[c][c]n2;159.0614:[c]1[c][c]c2c(c1[C][O])n[c][c]n2;176.0685:[c]1[c][c]c(c(c1C(=O)[O])n[c][c])[n] 292.121177752 CNP0303982 C18H16N2O2 91.0544:[C7H8-H]+;95.086:[C7H10]+H+;157.0456:[C9H2N2O+2H]+H+;158.0576:[C9H4N2O+H]+H+;159.0614:[C9H4N2O+2H]+H+;176.0685:[C9H5N2O2+2H]+H+ UHFFFAOYSA CVDTVMVFBZCMRF 56.61239613580194 91.0544_45.8;95.086_11.2;157.0456_37.5;158.0576_999.0;159.0614_79.1;176.0685_12.5 6 11 267 267_CNP0303982 0.6778800244393522 0.4459599539661947 InChI=1S/C18H16N2O2/c21-18(8-7-13-4-3-11-22-13)20-10-9-17-15(12-20)14-5-1-2-6-16(14)19-17/h1-8,11,19H,9-10,12H2 2141.0;1772.0;1639.0;796.0 2 91.0544:[c]([c][c][c][c][C])[c];158.0576:[C]1[C]c2c([C]N1[C]=O)c([c])[c]n2;159.0614:[c]1[c][c]oc1[C]=[C][C]N([C][C])[C];176.0685:[c]1[c][c]oc1[C]=[C]C(N([C][C])[C])=O 292.121177752 CNP0266588 C18H16N2O2 91.0544:[C7H6]+H+;158.0576:[C9H8N2O-2H]+;159.0614:[C10H11NO-2H]+;176.0685:[C10H11NO2-H]+ UHFFFAOYSA VKMLEZMTTVDFBL 55.630012583902655 91.0544_45.8;158.0576_999.0;159.0614_79.1;176.0685_12.5 4 11 267 267_CNP0266588 0.6821569825311221 0.2640499424375432 InChI=1S/C15H19NO5/c1-20-7-6-16-13(17)9-12(15(18)19)14(16)10-4-3-5-11(8-10)21-2/h3-5,8,12,14H,6-7,9H2,1-2H3,(H,18,19)/p-1 1213.0;1013.0;1113.0;1213.0;1001.0 2 91.0544:[c]1[c][c][c][c]c1[C];157.0456:[C]([C][N]C([C][C]C(=O)[O-])=O)[O];159.0614:[C]([C][N]C([C][C]C(=O)[O-])=O)[O];164.0926:[c]1[c][c]c([c]c1[C][C][C]=O)O[C];176.0685:[c]1[c][c]c([c]c1[C][N]C([C])=O)O[C] 292.11904625591 CNP0188947 C15H18NO5- 91.0544:[C7H4+2H]+H+;157.0456:[C6H7NO4]+;159.0614:[C6H7NO4+H]+H+;164.0926:[C10H9O2+2H]+H+;176.0685:[C10H10NO2]+ UHFFFAOYSA ZUMXXOQYNDBPBQ 32.93816292234343 91.0544_45.8;157.0456_37.5;159.0614_79.1;164.0926_37.5;176.0685_12.5 5 11 267 267_CNP0188947 0.5533259249042536 0.2427271272836566 InChI=1S/C13H16N4O4/c1-6-5-9(15-17(6)4)12(18)14-8(3)11-10(13(19)20)7(2)16-21-11/h5,8H,1-4H3,(H,14,18)(H,19,20) 1048.0;753.0;1567.0;1767.0;1660.0;1573.0 2 123.0803:c1([C])[c]c([C][N])nn1[C];156.0531:[C]([C])(c1c([c]no1)C(=O)[O])[N];157.0456:[C]([C])(c([c]C(=O)[O])o)[N][C]=O;159.0614:[C]([C])(c([c]C(=O)[O])o)[N][C]=O;164.0926:c1([C])[c]c(C([N][C]([C])[c])=O)nn1;176.0685:c1([C])[c]c([C]([C])[N]C([c][c])=O)on1 292.117154992 CNP0047937 C13H16N4O4 123.0803:[C6H8N3]+H+;156.0531:[C6H6N2O3+H]+H+;157.0456:[C6H6NO4]+H+;159.0614:[C6H6NO4+2H]+H+;164.0926:[C8H9N3O]+H+;176.0685:[C9H8N2O2]+ UHFFFAOYSA CVSAKVHIFGAHTG 30.278308680307934 123.0803_8.9;156.0531_8.9;157.0456_37.5;159.0614_79.1;164.0926_37.5;176.0685_12.5 6 11 267 267_CNP0047937 0.5167527798529099 0.1761960883928887 InChI=1S/C15H17FN2O3/c1-8(2)17-15(20)12-13(18-21-14(12)9(3)19)10-4-6-11(16)7-5-10/h4-9,19H,1-3H3,(H,17,20) 1909.0;753.0;2649.0;2543.0;1572.0 2 91.0544:[c]1[c]c([c][c][c]1)-[c];156.0531:[C]([C])(c1c([c]no1)C(=[N])[O])[O];159.0614:[c][c]c([c])-[c][c]C(=N[C]([C])[C])[O];164.0926:[C]([C])([C])N=C([c]c(-c([c])[c])[n])[O];176.0685:[c][c]c([c][c])-c1[c]c([C]([C])[O])on1 292.12232062400005 CNP0088924 C15H17FN2O3 91.0544:[C7H4+2H]+H+;156.0531:[C6H6N2O3+H]+H+;159.0614:[C10H11NO-2H]+;164.0926:[C9H10N2O+H]+H+;176.0685:[C10H9NO2]+H+ UHFFFAOYSA UAWBNFWJINZXBH 21.979082487917363 91.0544_45.8;156.0531_8.9;159.0614_79.1;164.0926_37.5;176.0685_12.5 5 11 267 267_CNP0088924 0.4738957538942584 0.1457560031606575 InChI=1S/C18H16N2O2/c1-2-4-14-12(3-1)13-7-8-19-17(18(13)20-14)11-5-6-15-16(9-11)22-10-21-15/h1-6,9,17,19-20H,7-8,10H2 1573.0;2649.0;1616.0;796.0 2 91.0544:[c]1[c]c([c][c][c]1)[C];123.0803:[C]1[C][c]c([C]([c][c])[N]1)[n];159.0614:[c]1[c]c([c]c([c]1)O[C])[C][N][C][C];176.0685:[c]1[c]c([c]c2c1O[C]O2)[C][N][C][C] 292.121177752 CNP0195508 C18H16N2O2 91.0544:[C7H4+2H]+H+;123.0803:[C7H8N2+2H]+H+;159.0614:[C10H11NO-2H]+;176.0685:[C10H11NO2-H]+ UHFFFAOYSA ZLAJKSCIINOCQJ 18.181920187886146 91.0544_45.8;123.0803_8.9;159.0614_79.1;176.0685_12.5 4 11 267 267_CNP0195508 0.4852553106585967 0.142879394515258 InChI=1S/C15H17FN2O3/c1-17-12-5-18(10-7-20-8-10)6-14(12)21-13-4-9(16)2-3-11(13)15(17)19/h2-4,10,12,14H,5-8H2,1H3 1989.0;2089.0;1651.0;1280.0 2 156.0531:[c]([c]c(c([c])C([N][C])=O)[O])F;157.0456:[c]([c]c(c([c])C([N][C])=O)[O])F;164.0926:[C]1([C]O[C]1)N2[C][C]([C][C]2)N([C])[C];176.0685:[c]1[c][c][c]c2c1C(N([C])[C][C]O2)=O 292.122320624 CNP0016221 C15H17FN2O3 156.0531:[C7H5FNO2+H]+H+;157.0456:[C7H5FNO2+2H]+H+;164.0926:[C9H14N2O-2H]+;176.0685:[C10H8NO2+H]+H+ UHFFFAOYSA QAJJNVWNTHOCLS 17.823085781972946 156.0531_8.9;157.0456_37.5;164.0926_37.5;176.0685_12.5 4 11 267 267_CNP0016221 0.4624777638078138 0.1379886321758309 InChI=1S/C17H21ClO2/c1-11(2)6-5-8-17(4)9-7-13-14(19)10-12(3)15(18)16(13)20-17/h6-7,9-10,19H,5,8H2,1-4H3 1056.0;1420.0;1772.0;2144.0;1572.0 2 95.086:[C]([C][C][C][C])=[C][C];123.0803:[C]([C][C]C([C])([C])[O])=[C][C];157.0456:[C]1=[C][c]c([c]Cl)OC1([C])[C];158.1191:[C]([C][C][C]([C])[C]=[C][c][c])=C([C])[C];164.0926:[C]([C])C1([C])[C]=[C]c(c([c])[O])[c]O1 292.123007592 CNP0317038 C17H21ClO2 95.086:[C7H11]+;123.0803:[C8H12O-H]+;157.0456:[C8H7ClO+2H]+H+;158.1191:[C12H16-2H]+;164.0926:[C10H11O2]+H+ UHFFFAOYSA DNMKGIIERXLHEW 17.21300147268129 95.086_11.2;123.0803_8.9;157.0456_37.5;158.1191_8.7;164.0926_37.5 5 11 267 267_CNP0317038 0.46127093942505976 0.1348139758267228 InChI=1S/C18H16N2O2/c1-20(10-4-9-19)12-14-11-17(21)22-16-8-7-13-5-2-3-6-15(13)18(14)16/h2-3,5-8,11H,4,10,12H2,1H3 1324.0;696.0;1420.0;2296.0;1529.0 2 91.0544:[c]1[c][c]c([c])[c][c]1;123.0803:C([C][C]N([C])[C][c][c])#N;156.0531:[c]1[c][c]c2[c][c]c(c([c])c2[c]1)o;164.0926:C([C][C]N([C])[C]c([c]c=O)[c])#N;176.0685:C([C][C][N][C]c1[c]c(=O)o[c][c]1)#N 292.121177752 CNP0068890 C18H16N2O2 91.0544:[C7H5+H]+H+;123.0803:[C7H10N2]+H+;156.0531:[C11H6O+H]+H+;164.0926:[C9H10N2O+H]+H+;176.0685:[C9H7N2O2]+H+ UHFFFAOYSA RIZNIODYYIYWML 16.81698794931493 91.0544_45.8;123.0803_8.9;156.0531_8.9;164.0926_37.5;176.0685_12.5 5 11 267 267_CNP0068890 0.4666183553987749 0.0262561120775761 InChI=1S/C13H16N4O4/c1-2-3-4-5-6-9-14-15-12-8-7-11(16(18)19)10-13(12)17(20)21/h5-10,15H,2-4H2,1H3 713.0;1572.0 2 95.086:[C]([C])[C][C][C]=[C][C];123.0803:[C]([C])[C][C]=[C][C]=N[N][c] 292.11715499199994 CNP0387882 C13H16N4O4 95.086:[C7H12-H]+;123.0803:[C7H10N2]+H+ UHFFFAOYSA GZYMTRHDILKNLG 3.2752444076865213 95.086_11.2;123.0803_8.9 2 11 267 267_CNP0387882 0.37346991724949635 1.0 InChI=1S/C19H15NO2/c1-13-18(17(21)12-11-14-7-3-2-4-8-14)19(22)15-9-5-6-10-16(15)20-13/h2-12H,1H3,(H,20,22) 1001.0;612.0;653.0;448.0;348.0;960.0;2077.0;2077.0;1572.0;1001.0 2 91.0544:[c]1[c][c][c]c([c]1)[C];92.058:[c]1[c][c][c]c([c]1)[n];118.0642:[c]1[c][c][c]c([c]1)n[c][C];131.0171:[C](=[C][c])C(c([c][C])c=O)=O;136.0757:[C](=[C][c][c])C([c]c([C])[n])=O;155.0494:[c]1[c][c][c]c([c]1)[C]=[C]C([c][c])=O;156.0502:[c]1[c][c][c]c([c]1)[C]=[C]C([c][c])=O;157.0463:[c]1[c][c]c2c([c]1)nc([C])[c]c2=O;158.0582:[c]1[c][c]c2c([c]1)nc([C])[c]c2=O;210.0436:[c]1[c][c]c2c([c]1)n[c]c(C([C]=[C][c])=O)c2=O 289.11027872000005 CNP0265283 C19H15NO2 91.0544:[C7H6]+H+;92.058:[C6H5N]+H+;118.0642:[C8H8N]+;131.0171:[C8H5O2-2H]+;136.0757:[C8H7NO+2H]+H+;155.0494:[C11H7O]+;156.0502:[C11H7O]+H+;157.0463:[C10H8NO-H]+;158.0582:[C10H8NO]+;210.0436:[C13H7NO2]+H+ UHFFFAOYSA GLMXCYNQAMJMGO 126.01599134895238 91.0544_399.6;92.058_93.2;118.0642_9.3;131.0171_15.7;136.0757_126.5;155.0494_999.0;156.0502_18.3;157.0463_25.0;158.0582_98.2;210.0436_26.6 10 32 279 279_CNP0265283 1.0 0.9445948628453948 InChI=1S/C19H15NO2/c21-16(12-19(22)14-6-2-1-3-7-14)11-10-15-13-20-18-9-5-4-8-17(15)18/h1-13,20,22H 708.0;1172.0;1225.0;1572.0;1572.0;448.0;448.0;2648.0;808.0;2548.0;708.0 2 91.0544:[c]1[c][c][c]c([c]1)[C];92.058:[c]1[c][c][c]c([c]1)[n];115.0334:[c]1[c][c]c2[c][c]nc2[c]1;118.0642:[c]1[c][c]c2[c][c]nc2[c]1;131.0171:[C](=[C][c])C([C]=C([c][c])[O])=O;155.0494:[c]1[c][c][c]c([c]1)[C]=[C]C([C]=[C])=O;156.0502:[c]1[c][c][c]c([c]1)[C]=[C]C([C]=[C])=O;157.0463:[c]([c])c1c([c])c([C]=[C][C]=O)[c]n1;158.0582:[c]([c])c1c([c])c([C]=[C][C]=O)[c]n1;192.0329:[c]1[c][c]c2c([C]=[C]C([C]=[C])=O)[c]nc2[c]1;210.0436:[c]([c])c([c])C(=[C]C([C]=[C]c1[c]n[c][c]1)=O)[O] 289.11027872000005 CNP0284817 C19H15NO2 91.0544:[C7H4+2H]+H+;92.058:[C6H5N]+H+;115.0334:[C8H6N-H]+;118.0642:[C8H6N+H]+H+;131.0171:[C8H5O2-2H]+;155.0494:[C11H7O]+;156.0502:[C11H7O]+H+;157.0463:[C10H7NO]+;158.0582:[C10H7NO]+H+;192.0329:[C13H7NO-H]+;210.0436:[C13H9NO2-H]+ UHFFFAOYSA JHVGLDQLTODGLI 119.03405806459013 91.0544_399.6;92.058_93.2;115.0334_8.8;118.0642_9.3;131.0171_15.7;155.0494_999.0;156.0502_18.3;157.0463_25.0;158.0582_98.2;192.0329_28.3;210.0436_26.6 11 32 279 279_CNP0284817 0.957271914227056 0.69762565273711 InChI=1S/C16H18O5/c1-4-5-11-8-14(17)21-15-9(2)13(7-6-12(11)15)20-10(3)16(18)19/h6-8,10H,4-5H2,1-3H3,(H,18,19)/p-1 1168.0;1268.0;1936.0;1324.0;1256.0;2196.0;2296.0;2396.0;1156.0;708.0;808.0;808.0;1572.0 2 91.0544:[c]1[c][c][c]c([C])[c]1;92.058:[c]1[c][c][c]c([C])[c]1;95.0846:[C]([C])[C][c][c][c][c];115.0334:[C]([C])(C(=O)[O-])O[c][c];131.0171:[c]1[c][c]c(c([C])[c]1)oc=O;156.0502:c([C])([c]O[C]([C])C(=O)[O-])[c]o;157.0463:c([C])([c]O[C]([C])C(=O)[O-])[c]o;158.0582:c([C])([c]O[C]([C])C(=O)[O-])[c]o;164.0548:[c]1[c][c][c][c]c1O[C]([C])C(=O)[O-];174.0218:[c]1[c]c2[c][c]c(=O)oc2c([C])c1[O];187.0277:[c]1[c]c2c([C])[c]c(=O)oc2c([C])c1[O];192.0329:[c]1[c][c]c(c([C])c1O[C]([C])C(=O)[O-])o;210.0436:[c]([c])c(c([C])[c]oc=O)O[C]([C])C(=O)[O-] 289.10814722391 CNP0222590 C16H17O5- 91.0544:[C7H5+H]+H+;92.058:[C7H5+2H]+H+;95.0846:[C7H9+H]+H+;115.0334:[C5H5O3+H]+H+;131.0171:[C8H5O2-2H]+;156.0502:[C7H7O4]+H+;157.0463:[C7H7O4+H]+H+;158.0582:[C7H7O4+2H]+H+;164.0548:[C9H6O3+H]+H+;174.0218:[C10H6O3]+;187.0277:[C11H8O3-H]+;192.0329:[C10H9O4-H]+;210.0436:[C10H9O5]+H+ UHFFFAOYSA CIESTRWQJLTKEP 87.91198822012691 91.0544_399.6;92.058_93.2;95.0846_11.2;115.0334_8.8;131.0171_15.7;156.0502_18.3;157.0463_25.0;158.0582_98.2;164.0548_233.1;174.0218_10.0;187.0277_14.5;192.0329_28.3;210.0436_26.6 13 32 279 279_CNP0222590 0.7724785786086281 0.6580218726110729 InChI=1S/C16H18O5/c1-3-4-5-11-8-15(19)21-16-10(2)13(7-6-12(11)16)20-9-14(17)18/h6-8H,3-5,9H2,1-2H3,(H,17,18)/p-1 2296.0;1168.0;1268.0;2396.0;1451.0;708.0;1324.0;708.0;796.0;1256.0;1056.0;1936.0 2 91.0544:[c]1[c][c][c]c([C])[c]1;92.058:[c]1[c][c][c]c([C])[c]1;95.0846:[C]([C])[C][C][c][c][c];115.0334:[c]([C])[c]O[C]C(=O)[O-];131.0171:[c]1[c][c]c(c([C])[c]1)oc=O;156.0502:c([C])(c([c])O[C]C(=O)[O-])[c]o;157.0463:c([C])(c([c])O[C]C(=O)[O-])[c]o;164.0548:[c]1[c][c][c]c([C])c1O[C]C(=O)[O-];174.0218:[c]1[c]c2[c][c]c(=O)oc2c([C])c1[O];187.0277:[c]1[c]c2[c][c]c(=O)oc2c([C])c1O[C];192.0329:[c]1[c][c]c(c([C])c1O[C][C]=O)oc=O;210.0436:[c]([c])c(c([C])[c]oc([c])=O)O[C]C(=O)[O-] 289.10814722391 CNP0170025 C16H17O5- 91.0544:[C7H5+H]+H+;92.058:[C7H5+2H]+H+;95.0846:[C7H10]+H+;115.0334:[C5H5O3+H]+H+;131.0171:[C8H5O2-2H]+;156.0502:[C7H6O4+H]+H+;157.0463:[C7H6O4+2H]+H+;164.0548:[C9H7O3]+H+;174.0218:[C10H6O3]+;187.0277:[C11H8O3-H]+;192.0329:[C10H7O4]+H+;210.0436:[C10H8O5+H]+H+ UHFFFAOYSA YVTVBWFDAIAGQJ 82.92127860637841 91.0544_399.6;92.058_93.2;95.0846_11.2;115.0334_8.8;131.0171_15.7;156.0502_18.3;157.0463_25.0;164.0548_233.1;174.0218_10.0;187.0277_14.5;192.0329_28.3;210.0436_26.6 12 32 279 279_CNP0170025 0.7423819640368104 0.641897830016299 InChI=1S/C16H18O5/c1-4-5-13-9(2)12-7-6-11(20-10(3)15(17)18)8-14(12)21-16(13)19/h6-8,10H,4-5H2,1-3H3,(H,17,18)/p-1 2196.0;1651.0;1451.0;1324.0;1772.0;2132.0;2132.0;2396.0;708.0;708.0;808.0;1056.0;2284.0 2 91.0544:[c]([c])c([c][C])[c][c];92.058:[C]([C])[C]c([c][C])[c];95.0846:[C]([C])[C]c([c][C])[c];115.0334:[C]([C])(C(=O)[O-])O[c][c];131.0171:c1([C])c([c])c([c])oc([c]1)=O;151.0059:[C]([C])(C(=O)[O-])O[c][c]c([c])o;156.0502:[C]([C])(C(=O)[O-])O[c][c]c([c])o;157.0463:[C]([C])(C(=O)[O-])Oc([c])[c][c]o;164.0548:[c]1[c]c([c][c][c]1)O[C]([C])C(=O)[O-];174.0218:[c]1[c]c([c]c2c1c([C])[c]c(=O)o2)[O];187.0277:[c]1[c]c([c]c2c1c([C])c([C])c(=O)o2)[O];192.0329:[c]1[c]c([c]c([c]1)oc=O)O[C]([C])[C]=O;210.0436:[c]([C])[c]c([c][c]O[C]([C])C(=O)[O-])oc=O 289.10814722391 CNP0068367 C16H17O5- 91.0544:[C7H6]+H+;92.058:[C7H10-2H]+;95.0846:[C7H10]+H+;115.0334:[C5H5O3+H]+H+;131.0171:[C8H5O2-2H]+;151.0059:[C7H5O4-2H]+;156.0502:[C7H5O4+2H]+H+;157.0463:[C7H6O4+2H]+H+;164.0548:[C9H7O3]+H+;174.0218:[C10H6O3]+;187.0277:[C11H8O3-H]+;192.0329:[C10H7O4]+H+;210.0436:[C10H8O5+H]+H+ UHFFFAOYSA MTPBMABINRMNSM 80.88939139424524 91.0544_399.6;92.058_93.2;95.0846_11.2;115.0334_8.8;131.0171_15.7;151.0059_8.5;156.0502_18.3;157.0463_25.0;164.0548_233.1;174.0218_10.0;187.0277_14.5;192.0329_28.3;210.0436_26.6 13 32 279 279_CNP0068367 0.7316856179998723 0.5885279381103947 InChI=1S/C16H18O5/c1-3-4-5-11-8-15(17)21-14-9-12(6-7-13(11)14)20-10(2)16(18)19/h6-10H,3-5H2,1-2H3,(H,18,19)/p-1 2132.0;1651.0;2396.0;1451.0;708.0;1324.0;708.0;796.0;1420.0;1056.0;1936.0;2132.0 2 92.058:[C]([C])[C][C][c][c][c];95.0846:[C]([C])[C][C][c][c][c];115.0334:[C]([C])(C(=O)[O-])O[c][c];131.0171:[c]1[c][c][c]c([c]1)oc([c])=O;151.0059:[C]([C])(C(=O)[O-])O[c][c]c([c])o;156.0502:[C]([C])(C(=O)[O-])O[c][c]c([c])o;157.0463:[C]([C])(C(=O)[O-])Oc([c])[c][c]o;164.0548:[c]1[c]c([c][c][c]1)O[C]([C])C(=O)[O-];174.0218:[c]1[c]c([c]c2c1c([C])[c]c(=O)o2)[O];187.0277:[c]1[c]c([c]c2c1[c][c]c(=O)o2)O[C][C];192.0329:[c]1[c]c([c]c([c]1)oc=O)O[C]([C])[C]=O;210.0436:[c][c]c([c][c]oc([c])=O)O[C]([C])C(=O)[O-] 289.10814722391 CNP0054226 C16H17O5- 92.058:[C7H10-2H]+;95.0846:[C7H10]+H+;115.0334:[C5H5O3+H]+H+;131.0171:[C8H4O2-H]+;151.0059:[C7H5O4-2H]+;156.0502:[C7H5O4+2H]+H+;157.0463:[C7H6O4+2H]+H+;164.0548:[C9H7O3]+H+;174.0218:[C10H6O3]+;187.0277:[C11H8O3-H]+;192.0329:[C10H7O4]+H+;210.0436:[C10H8O5+H]+H+ UHFFFAOYSA PFSYWBCTACXLCS 74.16393155753629 92.058_93.2;95.0846_11.2;115.0334_8.8;131.0171_15.7;151.0059_8.5;156.0502_18.3;157.0463_25.0;164.0548_233.1;174.0218_10.0;187.0277_14.5;192.0329_28.3;210.0436_26.6 12 32 279 279_CNP0054226 0.6920341001683006 0.5733620236126161 InChI=1S/C16H18O5/c1-4-20-13-7-5-11-9(2)12(6-8-14(17)18)16(19)21-15(11)10(13)3/h5,7H,4,6,8H2,1-3H3,(H,17,18)/p-1 708.0;1168.0;808.0;1268.0;1044.0;1532.0;1520.0;808.0;1256.0;1224.0 2 91.0544:[c]1[c][c][c]c([C])[c]1;92.058:[c]1[c][c][c]c([C])[c]1;115.0334:[C]([C][c]c(=O)o)[C]=O;131.0171:[c]1[c][c]c(c([C])[c]1)oc=O;156.0502:[C]([C]c([c][C])c(=O)o)C(=O)[O-];157.0463:[C]([C]c([c][C])c(=O)o)C(=O)[O-];164.0548:[c]1[c][c]c(c([C])c1O[C])oc=O;174.0218:[c]1[c]c([c][C])c(c([C])c1[O])oc=O;187.0277:[c]1[c]c2c([C])[c]c(=O)oc2c([C])c1[O];192.0329:[C]([C]c1c([C])c([c])[c]oc1=O)C(=O)[O-] 289.10814722391 CNP0303142 C16H17O5- 91.0544:[C7H5+H]+H+;92.058:[C7H5+2H]+H+;115.0334:[C5H4O3+2H]+H+;131.0171:[C8H5O2-2H]+;156.0502:[C7H7O4]+H+;157.0463:[C7H7O4+H]+H+;164.0548:[C9H7O3]+H+;174.0218:[C10H8O3-2H]+;187.0277:[C11H8O3-H]+;192.0329:[C10H8O4]+ UHFFFAOYSA RVYSPAKAASKYTF 72.25278380738527 91.0544_399.6;92.058_93.2;115.0334_8.8;131.0171_15.7;156.0502_18.3;157.0463_25.0;164.0548_233.1;174.0218_10.0;187.0277_14.5;192.0329_28.3 10 32 279 279_CNP0303142 0.6782803674578384 0.567304957118365 InChI=1S/C16H18O5/c1-3-8-20-11-4-5-12-10(2)13(6-7-15(17)18)16(19)21-14(12)9-11/h4-5,9H,3,6-8H2,1-2H3,(H,17,18)/p-1 708.0;2196.0;808.0;2296.0;1044.0;1532.0;708.0;796.0;1772.0;1224.0;2648.0 2 91.0544:[c]([c])c([c][C])[c][c];92.058:[c]([c])c([c][C])[c][c];115.0334:[C]([C][c]c(=O)o)[C]=O;131.0171:c1([C])c([c])c([c])oc([c]1)=O;151.0059:[C]([C][c]c(=O)o[c][c])C(=O)[O-];156.0502:[C]([C]c([c][C])c(=O)o)C(=O)[O-];157.0463:[C]([C]c([c][C])c(=O)o)C(=O)[O-];164.0548:[c]1[c]c([c]c([c]1)oc=O)O[C][C];174.0218:[c]1[c]c([c]c2c1c([C])[c]c(=O)o2)[O];187.0277:[c]1[c]c([c]c2c1c([C])[c]c(=O)o2)O[C];192.0329:[C]([C]c1c([C])c([c])[c]oc1=O)C(=O)[O-] 289.10814722391 CNP0254551 C16H17O5- 91.0544:[C7H6]+H+;92.058:[C7H6+H]+H+;115.0334:[C5H4O3+2H]+H+;131.0171:[C8H5O2-2H]+;151.0059:[C7H5O4-2H]+;156.0502:[C7H7O4]+H+;157.0463:[C7H7O4+H]+H+;164.0548:[C9H7O3]+H+;174.0218:[C10H6O3]+;187.0277:[C11H8O3-H]+;192.0329:[C10H8O4]+ UHFFFAOYSA VWQCGYKQUFBDTK 71.48949656844569 91.0544_399.6;92.058_93.2;115.0334_8.8;131.0171_15.7;151.0059_8.5;156.0502_18.3;157.0463_25.0;164.0548_233.1;174.0218_10.0;187.0277_14.5;192.0329_28.3 11 32 279 279_CNP0254551 0.6740912226856558 0.5669428086651953 InChI=1S/C16H18O5/c1-9(2)20-11-4-5-12-10(3)13(6-7-15(17)18)16(19)21-14(12)8-11/h4-5,8-9H,6-7H2,1-3H3,(H,17,18)/p-1 708.0;2196.0;808.0;2296.0;1044.0;1532.0;708.0;808.0;1772.0;1224.0;2648.0 2 91.0544:[c]([c])c([c][C])[c][c];92.058:[c]([c])c([c][C])[c][c];115.0334:[C]([C][c]c(=O)o)[C]=O;131.0171:c1([C])c([c])c([c])oc([c]1)=O;151.0059:[C]([C][c]c(=O)o[c][c])C(=O)[O-];156.0502:[C]([C]c([c][C])c(=O)o)C(=O)[O-];157.0463:[C]([C]c([c][C])c(=O)o)C(=O)[O-];164.0548:[c]1[c]c([c]c([c]1)oc=O)O[C][C];174.0218:[c]1[c]c([c]c2c1c([C])[c]c(=O)o2)[O];187.0277:[c]1[c]c([c]c2c1c([C])c([C])c(=O)o2)[O];192.0329:[C]([C]c1c([C])c([c])[c]oc1=O)C(=O)[O-] 289.10814722391 CNP0052706 C16H17O5- 91.0544:[C7H6]+H+;92.058:[C7H6+H]+H+;115.0334:[C5H4O3+2H]+H+;131.0171:[C8H5O2-2H]+;151.0059:[C7H5O4-2H]+;156.0502:[C7H7O4]+H+;157.0463:[C7H7O4+H]+H+;164.0548:[C9H7O3]+H+;174.0218:[C10H6O3]+;187.0277:[C11H8O3-H]+;192.0329:[C10H8O4]+ UHFFFAOYSA SPPYHVJPDIUHNY 71.44386007210402 91.0544_399.6;92.058_93.2;115.0334_8.8;131.0171_15.7;151.0059_8.5;156.0502_18.3;157.0463_25.0;164.0548_233.1;174.0218_10.0;187.0277_14.5;192.0329_28.3 11 32 279 279_CNP0052706 0.6737722489173866 0.5270204982569151 InChI=1S/C19H15NO2/c21-18-16-12-8-9-13(10-12)17(16)19(22)20(18)15-7-3-5-11-4-1-2-6-14(11)15/h1-9,12-13,16-17H,10H2 1877.0;796.0;696.0;1877.0;1967.0;1834.0;2034.0;1058.0;1158.0;1656.0 2 91.0544:[C]1=[C][C]2[C][C]1[C][C]2;92.058:[C]1=[C][C]2[C][C]1[C][C]2;115.0334:[c]1[c][c]c(c([c][c])[c]1)[N];118.0642:[c]1[c][c]c(c([c][c])[c]1)[N];136.0757:[C]1=[C][C]2[C][C]1[C]([C]2)C([N])=O;137.0791:[C]1=[C][C]2[C][C]1[C]([C]2)C([N])=O;156.0502:[c]1[c][c]c(c([c][c])c1[c])[N][C]=O;157.0463:[c]1[c][c]c(c([c][c])c1[c])[N][C]=O;158.0582:[C]1=[C][C]2[C][C]1[C]3[C]2[C]N([c])C3=O;210.0436:[c]([c])c1[c][c][c]c(c1[c][c])N(C([C])=O)[C]=O 289.11027872000005 CNP0058447 C19H15NO2 91.0544:[C7H8-H]+;92.058:[C7H8]+;115.0334:[C8H5N]+;118.0642:[C8H5N+2H]+H+;136.0757:[C8H8NO+H]+H+;137.0791:[C8H8NO+2H]+H+;156.0502:[C10H6NO]+;157.0463:[C10H6NO]+H+;158.0582:[C10H8NO]+;210.0436:[C13H8NO2]+ UHFFFAOYSA ZQKAEDZRDAKWCT 66.41301054906398 91.0544_399.6;92.058_93.2;115.0334_8.8;118.0642_9.3;136.0757_126.5;137.0791_83.3;156.0502_18.3;157.0463_25.0;158.0582_98.2;210.0436_26.6 10 32 279 279_CNP0058447 0.64484408392516 0.5094378591510148 InChI=1S/C16H18O5/c1-4-7-20-13-6-5-11-9(2)12(8-14(17)18)16(19)21-15(11)10(13)3/h5-6H,4,7-8H2,1-3H3,(H,17,18)/p-1 2384.0;1168.0;1268.0;1044.0;1520.0;808.0;1256.0;1224.0;1572.0 2 91.0544:[c]1[c][c][c]c([C])[c]1;92.058:[c]1[c][c][c]c([C])[c]1;131.0171:[c]1[c][c]c(c([C])[c]1)oc=O;151.0059:[c]1[c]c([C]C(=O)[O-])c(=O)o[c]1;156.0502:[c]([C])[c]oc([c][C]C(=O)[O-])=O;164.0548:[c]1[c][c]c(c([C])c1O[C])oc=O;174.0218:[c]1[c]c([c][C])c(c([C])c1[O])oc=O;187.0277:[c]1[c]c2c([C])[c]c(=O)oc2c([C])c1[O];192.0329:c1([C])[c]c([c][C])oc(c1[C]C(=O)[O-])=O 289.10814722391 CNP0037108 C16H17O5- 91.0544:[C7H5+H]+H+;92.058:[C7H5+2H]+H+;131.0171:[C8H5O2-2H]+;151.0059:[C7H2O4]+H+;156.0502:[C7H5O4+2H]+H+;164.0548:[C9H7O3]+H+;174.0218:[C10H8O3-2H]+;187.0277:[C11H8O3-H]+;192.0329:[C10H8O4]+ UHFFFAOYSA XINURALAQUCABZ 64.1973168516031 91.0544_399.6;92.058_93.2;131.0171_15.7;151.0059_8.5;156.0502_18.3;164.0548_233.1;174.0218_10.0;187.0277_14.5;192.0329_28.3 9 32 279 279_CNP0037108 0.6309570567766686 0.4724038313398574 InChI=1S/C16H18O5/c1-8(2)20-13-6-5-11-9(3)12(7-14(17)18)16(19)21-15(11)10(13)4/h5-6,8H,7H2,1-4H3,(H,17,18)/p-1 2384.0;1168.0;1268.0;1684.0;1520.0;808.0;1256.0;1224.0;1572.0 2 91.0544:[c]1[c][c][c]c([C])[c]1;92.058:[c]1[c][c][c]c([C])[c]1;131.0171:[c]1[c][c]c(c([C])[c]1)oc=O;151.0059:[c]1[c]c([C]C(=O)[O-])c(=O)o[c]1;156.0502:[c]([C])[c]oc([c][C]C(=O)[O-])=O;164.0548:c1([C])c([c])[c]oc(c1[C][C]=O)=O;174.0218:[c]1[c]c([c][C])c(c([C])c1[O])oc=O;187.0277:[c]1[c]c2c([C])[c]c(=O)oc2c([C])c1[O];192.0329:c1([C])[c]c([c][C])oc(c1[C]C(=O)[O-])=O 289.10814722391 CNP0023271 C16H17O5- 91.0544:[C7H5+H]+H+;92.058:[C7H5+2H]+H+;131.0171:[C8H5O2-2H]+;151.0059:[C7H2O4]+H+;156.0502:[C7H5O4+2H]+H+;164.0548:[C9H6O3+H]+H+;174.0218:[C10H8O3-2H]+;187.0277:[C11H8O3-H]+;192.0329:[C10H8O4]+ UHFFFAOYSA SZSIOVMTHFGRAI 59.53043712333544 91.0544_399.6;92.058_93.2;131.0171_15.7;151.0059_8.5;156.0502_18.3;164.0548_233.1;174.0218_10.0;187.0277_14.5;192.0329_28.3 9 32 279 279_CNP0023271 0.6028066891235482 0.3079517023545118 InChI=1S/C10H18N4O6/c11-5(8(17)18)2-1-3-13-10(12)14-6(9(19)20)4-7(15)16/h5-6H,1-4,11H2,(H,15,16)(H,17,18)(H,19,20)(H3,12,13,14)/p-1 665.0;665.0;665.0;653.0;853.0;305.0 2 115.0334:C([C][N]C(=[N])[N])(=O)[O];118.0642:C([C][N]C(=[N])[N])(=O)[O];131.0171:[C]([C]C(=O)[O-])(C(=O)[O])[N];156.0502:[C]([C]C(=O)[O-])([C]=O)[N]C(=[N])[N];157.0463:[C]([C][C]=O)(C(=O)[O])[N]C(=[N])[N];158.0582:[C]([C][C]=O)(C(=O)[O])[N]C(=[N])[N] 289.11535784391003 CNP0083354 C10H17N4O6- 115.0334:[C3H5N3O2]+;118.0642:[C3H5N3O2+2H]+H+;131.0171:[C4H5NO4]+;156.0502:[C5H5N3O3]+H+;157.0463:[C5H7N3O3]+;158.0582:[C5H7N3O3]+H+ UHFFFAOYSA KDZOASGQNOPSCU 38.80683905980133 115.0334_8.8;118.0642_9.3;131.0171_15.7;156.0502_18.3;157.0463_25.0;158.0582_98.2 6 32 279 279_CNP0083354 0.4792580613026137 1.0 InChI=1S/C16H15N3OS/c1-20-14-10-6-5-9-13(14)15-17-16(19-18-15)21-11-12-7-3-2-4-8-12/h2-10H,11H2,1H3,(H,17,18,19) 272.0;272.0;1122.0;2650.0;1574.0;732.0;1022.0;1496.0;1022.0;1696.0;1572.0 2 91.0543:[c]1[c][c][c]c([c]1)[C];92.0593:[c]1[c][c][c]c([c]1)[C];136.0753:[c]1[c][c]c(c([c]1)O[C])-[c][n];155.0478:[c]([c])c([c])[C]Sc([n])n[n];162.0374:[c]1[c][c][c]c([c]1)[C]S[c]n[c];163.0358:[c]1[c][c][c]c([c]1)[C]Sc([n])[n];164.0161:[c]([c][c][c]-c1nc(nn1)[S])[c];164.0355:[c]1[c][c][c]c([c]1)[C]Sc([n])[n];165.0002:c([c])([c]O[C])-c1nc(nn1)[S];165.0339:[c]([c])c([c])[C]Sc1n[c]nn1;189.9967:[c]1[c][c]c(c([c]1)[O])-c2nc(nn2)[S] 297.0935831 CNP0233265 C16H15N3OS 91.0543:[C7H7]+;92.0593:[C7H7]+H+;136.0753:[C8H8NO+H]+H+;155.0478:[C6H6N3S+2H]+H+;162.0374:[C9H7NS]+H+;163.0358:[C8H7N2S]+;164.0161:[C7H5N3S]+H+;164.0355:[C8H7N2S]+H+;165.0002:[C6H5N3OS-2H]+;165.0339:[C7H6N3S]+H+;189.9967:[C8H5N3OS-H]+ UHFFFAOYSA MOHAAJWDZWJRHY 141.94585218658975 91.0543_499.5;92.0593_45.8;136.0753_58.3;155.0478_22.1;162.0374_37.9;163.0358_999.0;164.0161_24.1;164.0355_154.0;165.0002_116.6;165.0339_18.3;189.9967_21.2 11 28 280 280_CNP0233265 0.9830254943773067 0.9981637243420648 InChI=1S/C17H15NO4/c1-3-21-17(19)12(11-18)10-13-8-9-16(22-13)14-6-4-5-7-15(14)20-2/h4-10H,3H2,1-2H3 448.0;1903.0;1684.0;2298.0;972.0;896.0;796.0;820.0;696.0;1355.0 2 92.0593:[c][c][c][C]=[C]C#N;136.0753:[C]([C])O[C]C(=[C][c][c])C#N;155.0478:[c]1[c][c]c([c][c]1)-c2[c][c]c([C])o2;162.0374:[C]([C])OC([C]=[C]c1[c][c][c]o1)=O;163.0358:[C]([C])OC([C]=[C]c1[c][c][c]o1)=O;164.0355:[C]([C])OC([C]=[C]c1[c][c][c]o1)=O;165.0339:[C]([C])OC(C(=[C]c([c])o)C#N)=O;172.0409:[c]1[c][c]c(c([c]1)O[C])-c2[c][c][c]o2;182.0128:[c]([c])[c]-c1[c][c]c([C]=C(C#N)[C]=O)o1;220.0292:[c]1[c][c]c([c][c]1)-c2[c][c]c([C]=C(C#N)[C]=O)o2 297.10010796 CNP0039973 C17H15NO4 92.0593:[C6H3N+2H]+H+;136.0753:[C8H7NO+2H]+H+;155.0478:[C11H6O]+H+;162.0374:[C9H8O3-2H]+;163.0358:[C9H8O3-H]+;164.0355:[C9H8O3]+;165.0339:[C8H7NO3]+;172.0409:[C11H9O2-H]+;182.0128:[C11H5NO2-H]+;220.0292:[C14H7NO2-H]+ UHFFFAOYSA OSNQTXKXNFDRJL 141.68520047347462 92.0593_45.8;136.0753_58.3;155.0478_22.1;162.0374_37.9;163.0358_999.0;164.0355_154.0;165.0339_18.3;172.0409_112.4;182.0128_20.4;220.0292_18.7 10 28 280 280_CNP0039973 0.991112289293253 0.9932835431120496 InChI=1S/C17H15NO4/c1-11-10-15(20)22-14-7-9-18(17(21)16(11)14)8-6-12-2-4-13(19)5-3-12/h2-5,7,9-10,19H,6,8H2,1H3 1268.0;808.0;908.0;610.0;610.0;610.0;710.0;1001.0 2 91.0543:[c]1[c]c([c][c][c]1)[C];92.0593:[c]1[c]c([c][c][c]1)[C];136.0753:[c]1[c]c([c][c]c1[O])[C][C][n];162.0374:[c][c]c1c(c([C])[c]c(=O)o1)c=O;163.0358:[c][c]c1c(c([C])[c]c(=O)o1)c=O;164.0355:[c][c]c1c(c([C])[c]c(=O)o1)c=O;165.0339:c1([C])[c]c(=O)o[c]c1c(n[C])=O;172.0409:[c]1[c][c]c(c([C])[c]c=O)c(n1[C])=O 297.10010796 CNP0415031 C17H15NO4 91.0543:[C7H5+H]+H+;92.0593:[C7H5+2H]+H+;136.0753:[C8H9NO]+H+;162.0374:[C9H6O3]+;163.0358:[C9H6O3]+H+;164.0355:[C9H6O3+H]+H+;165.0339:[C8H6NO3]+H+;172.0409:[C10H8NO2-2H]+ UHFFFAOYSA OZUUTYOAEQXBAP 140.99247898995517 91.0543_499.5;92.0593_45.8;136.0753_58.3;162.0374_37.9;163.0358_999.0;164.0355_154.0;165.0339_18.3;172.0409_112.4 8 28 280 280_CNP0415031 0.9968162977647164 0.9897357796579968 InChI=1S/C17H15NO4/c1-20-11-4-2-10(3-5-11)13-7-15(19)12-6-16-17(22-9-21-16)8-14(12)18-13/h2-6,8,13,18H,7,9H2,1H3 1268.0;1213.0;1573.0;653.0;2044.0;653.0;653.0;653.0;753.0 2 91.0543:[c]1[c]c([c][c][c]1)[C];92.0593:[c]1[c][c][c][c]c1[N];136.0753:[c]1[c]c([c][c]c1O[C])[C][N];155.0478:c12[c][c][c][c]c1[N][C]([C]C2=O)[c];162.0374:c1([c]c2c([c][c]1)O[C]O2)C([C])=O;163.0358:c1([c]c2c([c][c]1)O[C]O2)C([C])=O;164.0355:c1([c]c2c([c]c1[N])O[C]O2)[C]=O;165.0339:c1([c]c2c([c]c1[N])O[C]O2)[C]=O;172.0409:c12[c][c]c([c]c1[N][C][C]C2=O)O[C] 297.10010796 CNP0147045 C17H15NO4 91.0543:[C7H4+2H]+H+;92.0593:[C6H3N+2H]+H+;136.0753:[C8H9NO]+H+;155.0478:[C10H6NO-H]+;162.0374:[C9H6O3]+;163.0358:[C9H6O3]+H+;164.0355:[C8H5NO3]+H+;165.0339:[C8H5NO3+H]+H+;172.0409:[C10H8NO2-2H]+ UHFFFAOYSA VKHVTXFOMKZDEK 140.48888868311315 91.0543_499.5;92.0593_45.8;136.0753_58.3;155.0478_22.1;162.0374_37.9;163.0358_999.0;164.0355_154.0;165.0339_18.3;172.0409_112.4 9 28 280 280_CNP0147045 0.9915738763951938 0.9897357796579968 InChI=1S/C17H15NO4/c1-20-15-5-3-2-4-10(15)12-7-14(19)11-6-16-17(22-9-21-16)8-13(11)18-12/h2-6,8,12,18H,7,9H2,1H3 1268.0;1213.0;1573.0;653.0;2044.0;653.0;653.0;653.0;753.0 2 91.0543:[c]1[c][c]c([C])[c][c]1;92.0593:[c]1[c][c][c][c]c1[N];136.0753:[c]1[c][c]c([C][N])c([c]1)O[C];155.0478:c12[c][c][c][c]c1[N][C]([C]C2=O)[c];162.0374:c1([c]c2c([c][c]1)O[C]O2)C([C])=O;163.0358:c1([c]c2c([c][c]1)O[C]O2)C([C])=O;164.0355:c1([c]c2c([c]c1[N])O[C]O2)[C]=O;165.0339:c1([c]c2c([c]c1[N])O[C]O2)[C]=O;172.0409:c12[c][c]c([c]c1[N][C][C]C2=O)O[C] 297.10010796 CNP0267200 C17H15NO4 91.0543:[C7H4+2H]+H+;92.0593:[C6H3N+2H]+H+;136.0753:[C8H9NO]+H+;155.0478:[C10H6NO-H]+;162.0374:[C9H6O3]+;163.0358:[C9H6O3]+H+;164.0355:[C8H5NO3]+H+;165.0339:[C8H5NO3+H]+H+;172.0409:[C10H8NO2-2H]+ UHFFFAOYSA ULARJGUFNNERQK 140.48888868311315 91.0543_499.5;92.0593_45.8;136.0753_58.3;155.0478_22.1;162.0374_37.9;163.0358_999.0;164.0355_154.0;165.0339_18.3;172.0409_112.4 9 28 280 280_CNP0267200 0.991044870880897 0.9897357796579968 InChI=1S/C17H15NO4/c1-20-11-4-2-3-10(5-11)13-7-15(19)12-6-16-17(22-9-21-16)8-14(12)18-13/h2-6,8,13,18H,7,9H2,1H3 1268.0;1213.0;1573.0;653.0;2044.0;653.0;653.0;653.0;753.0 2 91.0543:[c]1[c][c][c][c]c1[C];92.0593:[c]1[c][c][c][c]c1[N];136.0753:[c]1[c][c]c([c]c1[C][N])O[C];155.0478:c12[c][c][c][c]c1[N][C]([C]C2=O)[c];162.0374:c1([c]c2c([c][c]1)O[C]O2)C([C])=O;163.0358:c1([c]c2c([c][c]1)O[C]O2)C([C])=O;164.0355:c1([c]c2c([c]c1[N])O[C]O2)[C]=O;165.0339:c1([c]c2c([c]c1[N])O[C]O2)[C]=O;172.0409:c12[c][c]c([c]c1[N][C][C]C2=O)O[C] 297.10010796 CNP0400904 C17H15NO4 91.0543:[C7H4+2H]+H+;92.0593:[C6H3N+2H]+H+;136.0753:[C8H9NO]+H+;155.0478:[C10H6NO-H]+;162.0374:[C9H6O3]+;163.0358:[C9H6O3]+H+;164.0355:[C8H5NO3]+H+;165.0339:[C8H5NO3+H]+H+;172.0409:[C10H8NO2-2H]+ UHFFFAOYSA IIXRKOHTDRHQQN 140.48888868311315 91.0543_499.5;92.0593_45.8;136.0753_58.3;155.0478_22.1;162.0374_37.9;163.0358_999.0;164.0355_154.0;165.0339_18.3;172.0409_112.4 9 28 280 280_CNP0400904 0.9912658998856567 0.9391449345781095 InChI=1S/C17H15NO4/c1-10-4-2-3-5-13(10)18-9-11-6-17(21)22-16-8-15(20)14(19)7-12(11)16/h2-8,18-20H,9H2,1H3 305.0;1256.0;305.0;2032.0;908.0;1013.0;1060.0;1013.0;1277.0 2 91.0543:[c]1[c][c]c([C])[c][c]1;92.0593:[c]1[c][c]c([C])[c][c]1;136.0753:[c]([C])c([c])[N][C][c][c]c=O;162.0374:[c]1[c]c(=O)oc2[c]c([c][c]c12)[O];163.0358:c([c])([C])c1[c]c(c([c]c1o)[O])[O];164.0161:[c]1[c]c(c([c]c1oc([c])=O)[O])[O];164.0355:c([c])([C])c1[c]c(c([c]c1o)[O])[O];165.0339:[c]([C][N])c1[c]c(c([c]c1o)[O])[O];172.0409:[c]1[c][c][c]c([c]1)[N][C][c][c]c(=O)o 297.10010796 CNP0382759 C17H15NO4 91.0543:[C7H7]+;92.0593:[C7H7]+H+;136.0753:[C8H8NO+H]+H+;162.0374:[C9H3O3+2H]+H+;163.0358:[C9H7O3]+;164.0161:[C8H5O4-H]+;164.0355:[C9H7O3]+H+;165.0339:[C8H7NO3]+;172.0409:[C10H8NO2-2H]+ UHFFFAOYSA IWACZFRJCDOCAR 133.30772806540884 91.0543_499.5;92.0593_45.8;136.0753_58.3;162.0374_37.9;163.0358_999.0;164.0161_24.1;164.0355_154.0;165.0339_18.3;172.0409_112.4 9 28 280 280_CNP0382759 0.968598161115522 0.92607455007567 InChI=1S/C17H15NO4/c1-21-14-8-11-7-12(6-10-4-3-5-18-17(10)20)16(19)13(11)9-15(14)22-2/h3-6,8-9H,7H2,1-2H3,(H,18,20) 708.0;1921.0;1172.0;2120.0;2120.0;1156.0;796.0;1784.0;696.0 2 91.0543:[c]([c][c])[c][C]=[C][C];92.0593:[c]1[c][c]n[c]c1[C];155.0478:[c]1[c][c]nc(c1[C]=[C][C][c][c])[O];162.0374:c1([C])[c]c(c([c]c1[C]=O)O[C])[O];163.0358:[c]1[c]c(c([c]c1[C]=O)O[C])O[C];164.0355:[c]1[c]c(c([c]c1[C]=O)O[C])O[C];172.0409:c12[C]C(=[C])C(c2[c]c([c][c]1)O[C])=O;182.0128:[c]1[c][c]nc(c1[C]=[C]C([c][c][c])=O)[O];220.0292:[c]1[c][c]nc(c1[C]=C2[C]c([c])c([c][c])C2=O)[O] 297.10010796 CNP0400885 C17H15NO4 91.0543:[C7H6]+H+;92.0593:[C6H3N+2H]+H+;155.0478:[C10H7NO-2H]+;162.0374:[C9H7O3-H]+;163.0358:[C9H8O3-H]+;164.0355:[C9H8O3]+;172.0409:[C11H7O2]+H+;182.0128:[C11H6NO2-2H]+;220.0292:[C14H8NO2-2H]+ UHFFFAOYSA PUDLZQZPUNMYMY 131.45244119880363 91.0543_499.5;92.0593_45.8;155.0478_22.1;162.0374_37.9;163.0358_999.0;164.0355_154.0;172.0409_112.4;182.0128_20.4;220.0292_18.7 9 28 280 280_CNP0400885 0.9674324723968882 0.9132997026709174 InChI=1S/C17H15NO4/c1-9-3-5-11(6-4-9)16-12(8-14(19)20)15-13(22-16)7-10(2)18-17(15)21/h3-7H,8H2,1-2H3,(H,18,21)(H,19,20) 348.0;1572.0;348.0;1903.0;1572.0;1673.0;1573.0;1673.0;1573.0;1673.0;1803.0 2 91.0543:[c]1[c]c([C])[c][c][c]1;92.0593:[c]1[c]c([C])[c][c][c]1;136.0753:c1([C])[c][c]c([c][C])c(n1)[O];155.0478:[c]1[c]c([C])[c][c]c1-c2[c][c][c]o2;162.0374:[c]([C])[c]c1[c]c([C]C(=O)[O])[c]o1;163.0358:[c]([C])[c]c1[c]c([C]C(=O)[O])[c]o1;164.0161:c1([C]C(=O)[O])c(c([c])o[c]1)[c][O];164.0355:[c]([C])[c]c1[c]c([C]C(=O)[O])[c]o1;165.0002:c1([C]C(=O)[O])c([c]o[c]1)c([n])[O];165.0339:[c]1[c][c]c([c][C]C(=O)[O])c(n1)[O];172.0409:c1([C])[c]c2c([c]c(-[c][c])o2)c(n1)[O] 297.10010796 CNP0411269 C17H15NO4 91.0543:[C7H7]+;92.0593:[C7H7]+H+;136.0753:[C8H7NO+2H]+H+;155.0478:[C11H7O]+;162.0374:[C9H7O3-H]+;163.0358:[C9H7O3]+;164.0161:[C8H5O4-H]+;164.0355:[C9H7O3]+H+;165.0002:[C7H4NO4-H]+;165.0339:[C8H5NO3+H]+H+;172.0409:[C10H6NO2]+ UHFFFAOYSA KVDUHEBLBRQYJR 129.6391045973824 91.0543_499.5;92.0593_45.8;136.0753_58.3;155.0478_22.1;162.0374_37.9;163.0358_999.0;164.0161_24.1;164.0355_154.0;165.0002_116.6;165.0339_18.3;172.0409_112.4 11 28 280 280_CNP0411269 0.9430040694634295 0.9065540491472754 InChI=1S/C17H15NO4/c1-20-14-9-13-15(16(19)17(14)21-2)11(18)8-12(22-13)10-6-4-3-5-7-10/h3-9H,18H2,1-2H3 1072.0;1920.0;2132.0;2396.0;1365.0;1013.0;1013.0;1201.0;1520.0;1068.0;1068.0 2 91.0543:[c]1[c][c][c]c([c]1)-[c];92.0593:[c]([c])c([c][c])-[c][c];136.0753:[c]([c])c([c][c])-c([c][c][N])o;155.0478:[c]1[c][c][c]c([c]1)-c2[c][c][c]-[c]o2;162.0374:[c]-1[c]c(c(c(c1[c])=O)O[C])O[C];163.0358:[c]-1[c]c(c(c(c1[c])=O)O[C])O[C];164.0161:[c]1[c][c][c]c([c]1)-c2[c][c][c]-c([c])o2;164.0355:c-1([c][c]c(c(c1[c][N])=O)O[C])o;165.0339:[c]-1[c]c(c(c(c1[c][N])=O)O[C])[O];172.0409:[c]([c])[c]-c1[c]c(c(-c([c])o1)c=O)[N];220.0292:[c]1[c][c][c]c([c]1)-c2[c]c(c(-c([c])o2)c([c])=O)[N] 297.10010796 CNP0249429 C17H15NO4 91.0543:[C7H5+H]+H+;92.0593:[C7H5+2H]+H+;136.0753:[C8H7NO+2H]+H+;155.0478:[C11H5O+H]+H+;162.0374:[C9H6O3]+;163.0358:[C9H6O3]+H+;164.0161:[C12H6O-2H]+;164.0355:[C8H5NO3]+H+;165.0339:[C8H6NO3]+H+;172.0409:[C10H6NO2]+;220.0292:[C14H8NO2-2H]+ UHFFFAOYSA VKRKFKQFVLGQCD 128.68158705941357 91.0543_499.5;92.0593_45.8;136.0753_58.3;155.0478_22.1;162.0374_37.9;163.0358_999.0;164.0161_24.1;164.0355_154.0;165.0339_18.3;172.0409_112.4;220.0292_18.7 11 28 280 280_CNP0249429 0.9265713795380262 0.9059536310744896 InChI=1S/C17H15NO4/c1-22-12-7-8-14-13(9-12)17(21,16(20)18-14)10-15(19)11-5-3-2-4-6-11/h2-9,21H,10H2,1H3,(H,18,20) 1191.0;908.0;1291.0;1772.0;1466.0;708.0;708.0;808.0 2 91.0543:[c]1[c][c][c]c([c]1)[C];92.0593:[c]1[c][c][c]c([c]1)[C];155.0478:[c]([c]c1[c]N=C([C]1[O])[O])O[C];162.0374:[c]1[c]c([c]c([c]1)[C]([C][O])[O])O[C];163.0358:[c]1[c]c([c]c2c1N=C([C]2[O])[O])[O];164.0355:[c]1[c]c([c]c2c1N=C([C]2[O])[O])[O];165.0339:[c]1[c]c([c]c2c1N=C([C]2[O])[O])[O];172.0409:[c]1[c]c([c]c2c1N=[C]C2([C])[O])O[C] 297.10010796 CNP0408853 C17H15NO4 91.0543:[C7H5+H]+H+;92.0593:[C7H5+2H]+H+;155.0478:[C7H6NO3+2H]+H+;162.0374:[C9H8O3-2H]+;163.0358:[C8H5NO3]+;164.0355:[C8H5NO3]+H+;165.0339:[C8H5NO3+H]+H+;172.0409:[C10H8NO2-2H]+ UHFFFAOYSA CROYRYHTKSFQHC 128.59636020440374 91.0543_499.5;92.0593_45.8;155.0478_22.1;162.0374_37.9;163.0358_999.0;164.0355_154.0;165.0339_18.3;172.0409_112.4 8 28 280 280_CNP0408853 0.9397374374696951 0.8976844353608254 InChI=1S/C17H15NO4/c1-11(19)10-21-13-5-6-14-15(9-13)22-16(17(14)20)8-12-4-3-7-18(12)2/h3-9H,10H2,1-2H3 1324.0;712.0;1729.0;1651.0;1785.0;2144.0;808.0;808.0;2132.0;708.0 2 92.0593:[c]1[c][c]n([C])c1[C];136.0753:[c]1[c][c]n([C])c1[C]=C([C])[O];155.0478:[c]1[c][c]n([C])c1[C]=[C]C([c][c])=O;162.0374:[c]1[c]c([c]c2c1C(C(=[C])O2)=O)[O];163.0358:[c]1[c]c([c]c([c]1)[O])O[C]C([C])=O;164.0161:C([C])([C]O[c][c]c([c][C]=O)[O])=O;164.0355:[c]1[c]c([c]c([c]1)[O])O[C]C([C])=O;172.0409:[c]1[c][c]n([C])c1[C]=C2C([c][c]O2)=O;182.0128:[c]1[c][c]nc1[C]=C2C(c([c])c([c])O2)=O;183.0105:[c]1[c]c([c]c2c1C(C(=[C][c][c])O2)=O)[O] 297.10010796000006 CNP0219433 C17H15NO4 92.0593:[C6H7N-H]+;136.0753:[C8H7NO+2H]+H+;155.0478:[C10H7NO-2H]+;162.0374:[C9H4O3+H]+H+;163.0358:[C9H8O3-H]+;164.0161:[C8H6O4-2H]+;164.0355:[C9H8O3]+;172.0409:[C10H7NO2-H]+;182.0128:[C11H6NO2-2H]+;183.0105:[C11H5O3-2H]+ UHFFFAOYSA XZQXIRPJUKBWDO 127.42258217193 92.0593_45.8;136.0753_58.3;155.0478_22.1;162.0374_37.9;163.0358_999.0;164.0161_24.1;164.0355_154.0;172.0409_112.4;182.0128_20.4;183.0105_17.9 10 28 280 280_CNP0219433 1.0 0.8976808182404846 InChI=1S/C17H15NO4/c1-10-6-7-13-12(8-10)17(22,16(21)18-13)9-15(20)11-4-2-3-5-14(11)19/h2-8,19,22H,9H2,1H3,(H,18,21) 653.0;1977.0;753.0;1509.0;2077.0;2385.0;796.0;696.0;1572.0 2 91.0543:[c]1[c]c([C])[c][c][c]1;92.0593:[c]1[c]c([C])[c][c][c]1;136.0753:[c]1[c]c([C])[c]c(c1[N])[C][O];155.0478:[c]([c])[c]C([C][C](C(=[N])[O])[O])=O;162.0374:[c]([c][c][c]C([C][C]([C][O])[O])=O)[c];163.0358:[c]1[c][c]c(c([c]1)[O])C([C][C][O])=O;164.0355:[c]1[c][c]c(c([c]1)[O])C([C][C][O])=O;165.0339:c1([c])c([c])N=C(C1([C][C]=O)[O])[O];172.0409:[c]1[c]c([C])[c]c([c]1)[C]([C]C([c])=O)[O] 297.10010796 CNP0370372 C17H15NO4 91.0543:[C7H6]+H+;92.0593:[C7H6+H]+H+;136.0753:[C8H7NO+2H]+H+;155.0478:[C7H6NO3+2H]+H+;162.0374:[C9H8O3-2H]+;163.0358:[C9H8O3-H]+;164.0355:[C9H8O3]+;165.0339:[C8H6NO3]+H+;172.0409:[C11H9O2-H]+ UHFFFAOYSA LGSSSNYJVWWDRT 127.42206873670077 91.0543_499.5;92.0593_45.8;136.0753_58.3;155.0478_22.1;162.0374_37.9;163.0358_999.0;164.0355_154.0;165.0339_18.3;172.0409_112.4 9 28 280 280_CNP0370372 0.9326593911388464 0.8943752614604855 InChI=1S/C17H15NO4/c1-3-12-4-7-14(8-5-12)22-17(21)13-6-9-16(20)15(10-13)18-11(2)19/h3-10,20H,1H2,2H3,(H,18,19) 1224.0;1072.0;1172.0;1784.0;1529.0;708.0;708.0;808.0 2 91.0543:[c]1[c]c([C])[c][c][c]1;92.0593:[c]1[c]c([C])[c][c][c]1;155.0478:C([C])(=N[c][c]c([c])C(=O)[O])[O];162.0374:[c]1[c]c([c][c]c1[O])C(=O)O[c][c];163.0358:[c]1[c]c([c]c(c1[O])N=[C][O])[C]=O;164.0355:[c]1[c]c([c]c(c1[O])N=[C][O])[C]=O;165.0339:[c]1[c]c([c]c(c1[O])N=[C][O])[C]=O;172.0409:[C](=[C])c1[c][c]c([c][c]1)OC([c][c])=O 297.10010796 CNP0158580 C17H15NO4 91.0543:[C7H5+H]+H+;92.0593:[C7H5+2H]+H+;155.0478:[C7H6NO3+2H]+H+;162.0374:[C9H5O3]+H+;163.0358:[C8H5NO3]+;164.0355:[C8H5NO3]+H+;165.0339:[C8H5NO3+H]+H+;172.0409:[C11H8O2]+ UHFFFAOYSA GIZFCCIAJXWSKK 126.95285866261264 91.0543_499.5;92.0593_45.8;155.0478_22.1;162.0374_37.9;163.0358_999.0;164.0355_154.0;165.0339_18.3;172.0409_112.4 8 28 280 280_CNP0158580 0.9262339160415949 0.8868526001012116 InChI=1S/C17H15NO4/c1-10(19)22-15-9-11(21-3)8-14-16(15)17(20)12-6-4-5-7-13(12)18(14)2/h4-9H,1-3H3 2648.0;1596.0;1058.0;1113.0;1529.0;1113.0;753.0;653.0;1877.0 2 91.0543:[c]1[c][c]c([c][c]1)[c];92.0593:[c]1[c][c][c]c([c]1)[n];136.0753:c1([c]c([c][c][c]1)n[C])O[C];155.0478:[c]1[c][c]c2c([c]1)nc([c])[c]c2=O;162.0374:C([C])(=O)Oc1[c][c][c][c]c1c=O;163.0358:C([C])(=O)Oc1[c]c([c][c][c]1)O[C];164.0355:C([C])(=O)Oc1[c]c([c][c][c]1)O[C];165.0339:C([C])(=O)O[c]c(c([c])n[C])c=O;172.0409:c([c]c1[c]c([c][c]n1[C])=O)([c])O[C] 297.10010796000006 CNP0307728 C17H15NO4 91.0543:[C7H4+2H]+H+;92.0593:[C6H4N+H]+H+;136.0753:[C8H8NO+H]+H+;155.0478:[C10H5NO]+;162.0374:[C9H4O3+H]+H+;163.0358:[C9H8O3-H]+;164.0355:[C9H8O3]+;165.0339:[C8H7NO3]+;172.0409:[C10H8NO2-2H]+ UHFFFAOYSA WGTRUVNOPUTFFK 125.88504808525936 91.0543_499.5;92.0593_45.8;136.0753_58.3;155.0478_22.1;162.0374_37.9;163.0358_999.0;164.0355_154.0;165.0339_18.3;172.0409_112.4 9 28 280 280_CNP0307728 0.9210798002434012 0.8435329432073922 InChI=1S/C17H15NO4/c1-21-14-8-12-11-5-3-4-10-6-7-18(20,16(10)11)17(19)13(12)9-15(14)22-2/h3-5,8-9H,6-7H2,1-2H3 1920.0;1713.0;1834.0;2120.0;1877.0;753.0;1784.0;653.0 2 91.0543:[c]([c])[c][c]c([c])[C];92.0593:[c]([c][c])c([C][C])[c];155.0478:[C]([C])[N](C([c][c][c]O[C])=O)=O;163.0358:[c]1[c]c(c([c]c1[C]=O)O[C])O[C];164.0355:[c]1[c]c(c([c]c1[C]=O)O[C])O[C];172.0409:[c]1[c][c]c2-[c][c]C(N([C])(c2[c]1)=O)=O;182.0128:[c]1[c][c]c2-[c]c([c])C(N([C])(c2[c]1)=O)=O;220.0292:[c]1[c][c]c2-c([c])c([c][c])C(N3([C][C]c1c23)=O)=O 297.10010796 CNP0232459 C17H15NO4 91.0543:[C7H5+H]+H+;92.0593:[C7H7]+H+;155.0478:[C7H8NO3]+H+;163.0358:[C9H8O3-H]+;164.0355:[C9H8O3]+;172.0409:[C10H5NO2]+H+;182.0128:[C11H6NO2-2H]+;220.0292:[C14H8NO2-2H]+ UHFFFAOYSA NDQXBZSUUGAKED 119.7360024710355 91.0543_499.5;92.0593_45.8;155.0478_22.1;163.0358_999.0;164.0355_154.0;172.0409_112.4;182.0128_20.4;220.0292_18.7 8 28 280 280_CNP0232459 0.8913593035123734 0.8345666250353384 InChI=1S/C17H15NO4/c1-18-13-8-4-3-7-12(13)17(22,16(18)21)10-15(20)11-6-2-5-9-14(11)19/h2-9,19,22H,10H2,1H3 1877.0;1058.0;1101.0;1772.0;1977.0;796.0;2077.0;696.0;1572.0 2 92.0593:[c]1[c][c][c]c([c]1)[N];136.0753:[c]1[c][c]c(c([c]1)[N][C])[C][O];155.0478:[c]1[c]C([C][C]=O)(C(N1[C])=O)[O];162.0374:[c]([c][c][c]C([C][C]([C]=O)[O])=O)[c];163.0358:[c]1[c][c]c(c([c]1)[O])C([C][C][O])=O;164.0161:[c]([c])c([c]C([C][C]([C]=O)[O])=O)[O];164.0355:[c]1[c][c]c(c([c]1)[O])C([C][C][O])=O;165.0339:c1([c])[c]N([C])C(C1([C][C]=O)[O])=O;172.0409:[c]1[c][c]c([c][c]1)[C]([C]C([c][c])=O)[O] 297.10010796 CNP0187741 C17H15NO4 92.0593:[C6H4N+H]+H+;136.0753:[C8H8NO+H]+H+;155.0478:[C7H6NO3+2H]+H+;162.0374:[C9H7O3-H]+;163.0358:[C9H8O3-H]+;164.0161:[C8H6O4-2H]+;164.0355:[C9H8O3]+;165.0339:[C8H7NO3]+;172.0409:[C11H8O2]+ UHFFFAOYSA HSYLWSWQNACGOH 118.46327079712722 92.0593_45.8;136.0753_58.3;155.0478_22.1;162.0374_37.9;163.0358_999.0;164.0161_24.1;164.0355_154.0;165.0339_18.3;172.0409_112.4 9 28 280 280_CNP0187741 0.8927722896616365 0.825125355481828 InChI=1S/C17H15NO4/c1-20-12-5-3-11(4-6-12)15-10-18-22-17(15)14-8-7-13(21-2)9-16(14)19/h3-10,19H,1-2H3 708.0;2549.0;2543.0;2643.0;1684.0;1584.0;1667.0;1567.0;1784.0;1325.0;1225.0 2 91.0543:[c][c]c([c][c])-[c][c];92.0593:[c][c]c([c])-[c][c][n];136.0753:[c]([c][c]-[c][c][n])c([c])O[C];155.0478:[c]1[c]c([c][c][c]1)-c2[c]noc2-[c];162.0374:[c]1[c]c([c]c(c1-c([c])o)[O])O[C];163.0358:[c]1[c]c([c]c(c1-c([c])o)[O])O[C];164.0355:[c]1[c]c([c]c(c1-[c]o[n])[O])O[C];165.0339:[c]1[c]c([c]c(c1-[c]o[n])[O])O[C];172.0409:[c]1[c]c([c][c]c1-c2[c][c]no2)O[C];182.0128:[c]1[c][c][c]c(c1-c2c([c]no2)-[c][c])[O];220.0292:[c][c]c([c][c])-c1[c]noc1-c2[c][c][c][c]c2[O] 297.10010796 CNP0141455 C17H15NO4 91.0543:[C7H5+H]+H+;92.0593:[C6H4N+H]+H+;136.0753:[C8H7NO+2H]+H+;155.0478:[C10H4NO]+H+;162.0374:[C9H7O3-H]+;163.0358:[C9H7O3]+;164.0355:[C8H7NO3-H]+;165.0339:[C8H7NO3]+;172.0409:[C10H6NO2]+;182.0128:[C11H5NO2-H]+;220.0292:[C14H8NO2-2H]+ UHFFFAOYSA PEVNUEUZMKARKC 117.12312174463088 91.0543_499.5;92.0593_45.8;136.0753_58.3;155.0478_22.1;162.0374_37.9;163.0358_999.0;164.0355_154.0;165.0339_18.3;172.0409_112.4;182.0128_20.4;220.0292_18.7 11 28 280 280_CNP0141455 0.8664636446082512 0.8136213525224164 InChI=1S/C17H15NO4/c1-22-12-8-6-11(7-9-12)15(19)10-17(21)13-4-2-3-5-14(13)18-16(17)20/h2-9,21H,10H2,1H3,(H,18,20) 708.0;1061.0;1509.0;1784.0;2077.0;1156.0;1056.0;1056.0;1572.0 2 92.0593:[c]1[c][c][c]c([c]1)[N];136.0753:[c]1[c][c]c(c([c]1)[N])[C]([C])[O];155.0478:c([c])([c])C([C][C](C(=[N])[O])[O])=O;162.0374:[c]1[c]c([c][c]c1[O])C([C][C][O])=O;163.0358:[c]1[c]c([c][c]c1[O])C([C][C][O])=O;164.0355:[c]1[c]c([c][c]c1[O])C([C][C][O])=O;165.0339:[c]([c])c1[c]C([C][C]=O)(C(=N1)[O])[O];172.0409:[c]1[c][c]c2c([c]1)N=[C]C2([C][C]=O)[O];182.0128:[c]1[c][c]c2c([c]1)N=[C]C2([C]C([c])=O)[O] 297.10010796 CNP0045922 C17H15NO4 92.0593:[C6H4N+H]+H+;136.0753:[C8H7NO+2H]+H+;155.0478:[C7H6NO3+2H]+H+;162.0374:[C9H7O3-H]+;163.0358:[C9H7O3]+;164.0355:[C9H7O3]+H+;165.0339:[C8H6NO3]+H+;172.0409:[C10H6NO2]+;182.0128:[C11H6NO2-2H]+ UHFFFAOYSA WOVYMECRFRPIIW 115.49017624100014 92.0593_45.8;136.0753_58.3;155.0478_22.1;162.0374_37.9;163.0358_999.0;164.0355_154.0;165.0339_18.3;172.0409_112.4;182.0128_20.4 9 28 280 280_CNP0045922 0.8826927169811835 0.808672979072445 InChI=1S/C17H15NO4/c1-2-22-17(19)15(12-13-8-4-3-5-9-13)14-10-6-7-11-16(14)18(20)21/h3-12H,2H2,1H3 612.0;853.0;712.0;1584.0;972.0;1072.0;1172.0 2 91.0543:[c]1[c][c][c]c([c]1)[C];92.0593:[c]1[c][c][c]c([c]1)[C];155.0478:[c]1[c][c][c]c([c]1)[C]=C([c][c])[C]=O;163.0358:[c]1[c][c]c([C][C]=O)c([c]1)N(=O)=O;164.0355:[c]1[c][c]c([C][C]=O)c([c]1)N(=O)=O;165.0339:[c]1[c][c]c([C][C]=O)c([c]1)N(=O)=O;172.0409:[C]([C])OC(C(=[C])c1[c][c][c][c][c]1)=O 297.10010796 CNP0227692 C17H15NO4 91.0543:[C7H6]+H+;92.0593:[C7H6+H]+H+;155.0478:[C11H7O]+;163.0358:[C8H4NO3]+H+;164.0355:[C8H4NO3+H]+H+;165.0339:[C8H4NO3+2H]+H+;172.0409:[C11H10O2-2H]+ UHFFFAOYSA XYVSFRAASFSRON 114.78777515470644 91.0543_499.5;92.0593_45.8;155.0478_22.1;163.0358_999.0;164.0355_154.0;165.0339_18.3;172.0409_112.4 7 28 280 280_CNP0227692 0.868711190208791 0.8057771146445267 InChI=1S/C17H15NO4/c1-10-17-14(12(9-19)8-18-10)7-15(22-17)16(20)11-3-5-13(21-2)6-4-11/h3-8,19H,9H2,1-2H3 708.0;1803.0;1455.0;1672.0;1784.0;1455.0;1355.0;1784.0;1355.0;1673.0 2 92.0593:c1([C])[c][c][c][c]n1;136.0753:c1([C])[c]c([c])c([c]n1)[C][O];162.0374:[c]1[c]c([c][c]c1O[C])C([c]o)=O;163.0358:[c]1[c]c([c][c]c1O[C])C([c]o)=O;164.0355:[c]1[c]c([c][c]c1O[C])C([c]o)=O;165.0339:c([c][n])([C][O])c1[c]c([C]=O)o[c]1;172.0409:c1([C])c2c([c]c([C]=O)o2)c([c]n1)[C];182.0128:c1([C])c2c([c]c(C([c][c])=O)o2)[c][c]n1;183.0105:[c]1[c]c([c][c]c1[O])C(c2[c][c][c]o2)=O;220.0292:[c]1[c]c([c][c][c]1)C(c2[c][c]c(c([C])n[c])o2)=O 297.10010796 CNP0371441 C17H15NO4 92.0593:[C6H4N+H]+H+;136.0753:[C8H8NO+H]+H+;162.0374:[C9H7O3-H]+;163.0358:[C9H7O3]+;164.0355:[C9H7O3]+H+;165.0339:[C8H5NO3+H]+H+;172.0409:[C10H6NO2]+;182.0128:[C11H5NO2-H]+;183.0105:[C11H5O3-2H]+;220.0292:[C14H8NO2-2H]+ UHFFFAOYSA MGSLSJSIHUOOOS 114.37671921066875 92.0593_45.8;136.0753_58.3;162.0374_37.9;163.0358_999.0;164.0355_154.0;165.0339_18.3;172.0409_112.4;182.0128_20.4;183.0105_17.9;220.0292_18.7 10 28 280 280_CNP0371441 0.8704748962966553 0.8031160175419597 InChI=1S/C17H15NO4/c1-21-14-8-10(9-15(22-2)16(14)19)7-12-11-5-3-4-6-13(11)18-17(12)20/h3-9,19H,1-2H3,(H,18,20) 1465.0;2548.0;653.0;1324.0;1156.0;1056.0;1784.0;1056.0;2034.0 2 91.0543:[c]1[c][c]c([C])[c][c]1;92.0593:[c]1[c][c][c]c([c]1)[N];155.0478:[c]1[c][c]c2C(=[C][c])C([N]c2[c]1)=O;162.0374:c1([C]=[C])[c]c(c(c([c]1)O[C])[O])[O];163.0358:c1([C]=[C])[c]c(c(c([c]1)O[C])[O])[O];164.0355:c1([C]=[C])[c]c(c(c([c]1)O[C])[O])[O];165.0339:[c]1[c][c]c(C(=[C]c([c])[c])[C]=O)[c][c]1;172.0409:c([C]=C1[c][c][N]C1=O)([c])[c][c]O[C];220.0292:[c]1[c][c]c2C(=[C]c([c])[c][c][c][O])C([N]c2[c]1)=O 297.10010796 CNP0331596 C17H15NO4 91.0543:[C7H4+2H]+H+;92.0593:[C6H5N]+H+;155.0478:[C10H6NO-H]+;162.0374:[C9H7O3-H]+;163.0358:[C9H7O3]+;164.0355:[C9H7O3]+H+;165.0339:[C12H7O-2H]+;172.0409:[C10H7NO2-H]+;220.0292:[C14H8NO2-2H]+ UHFFFAOYSA YSERLISPSDGHNH 113.99898751469364 91.0543_499.5;92.0593_45.8;155.0478_22.1;162.0374_37.9;163.0358_999.0;164.0355_154.0;165.0339_18.3;172.0409_112.4;220.0292_18.7 9 28 280 280_CNP0331596 0.8764183623299621 0.7976688149270721 InChI=1S/C17H15NO4/c1-9(19)22-13-6-4-12(5-7-13)18-16(20)14-10-2-3-11(8-10)15(14)17(18)21/h2-7,10-11,14-15H,8H2,1H3 796.0;1056.0;696.0;1058.0;1001.0;1101.0;1201.0 2 91.0543:[C]1=[C][C]2[C][C]1[C][C]2;92.0593:[C]1=[C][C]2[C][C]1[C][C]2;136.0753:[C]1=[C][C]2[C][C]1[C]([C]2)C([N])=O;163.0358:[c]1[c]c([c][c]c1O[C]=O)[N][C]=O;164.0355:[c]1[c]c([c][c]c1O[C]=O)[N][C]=O;165.0339:[c]1[c]c([c][c]c1O[C]=O)[N][C]=O;172.0409:[c]1[c]c([c][c][c]1)N2C([C][C]C2=O)=O 297.10010796 CNP0320448 C17H15NO4 91.0543:[C7H8-H]+;92.0593:[C7H8]+;136.0753:[C8H8NO+H]+H+;163.0358:[C8H4NO3]+H+;164.0355:[C8H4NO3+H]+H+;165.0339:[C8H4NO3+2H]+H+;172.0409:[C10H6NO2]+ UHFFFAOYSA RNCUXXBHUIJUFX 113.2257796974904 91.0543_499.5;92.0593_45.8;136.0753_58.3;163.0358_999.0;164.0355_154.0;165.0339_18.3;172.0409_112.4 7 28 280 280_CNP0320448 0.8833972943726576 0.7936802405680805 InChI=1S/C17H15NO4/c1-21-15-11-9-6-4-3-5-8(9)7-10-12(11)13(17(20)18-10)14(19)16(15)22-2/h3-6,10,19H,7H2,1-2H3,(H,18,20) 696.0;2448.0;796.0;2020.0;1920.0;1549.0;1449.0;1784.0;1349.0;1920.0 2 91.0543:[c]1[c][c]c([C])[c][c]1;92.0593:[c]1[c][c]c([C])[c][c]1;136.0753:[c]([c][c][c][C][C]N=[C][O])[c];155.0478:[C]([C])N=C([c]c([c]O[C])[O])[O];162.0374:c1([C])[c]c(c(c([c]1)[O])O[C])O[C];163.0358:c1([C])[c]c(c(c([c]1)[O])O[C])O[C];164.0355:c1([C])[c]c(c(c([c]1)[O])O[C])O[C];165.0339:c1([C]N=C(c1c([c]O[C])[O])[O])[c];172.0409:c1([c])[C][C]2c([c]-[c]1)c([c][O])C(=N2)[O];220.0292:[c]1[c][c]c2[C][C]3c([c]-c2[c]1)c(c([c])[O])C(=N3)[O] 297.10010796 CNP0264599 C17H15NO4 91.0543:[C7H6]+H+;92.0593:[C7H6+H]+H+;136.0753:[C8H8NO+H]+H+;155.0478:[C7H8NO3]+H+;162.0374:[C9H8O3-2H]+;163.0358:[C9H8O3-H]+;164.0355:[C9H8O3]+;165.0339:[C8H6NO3]+H+;172.0409:[C10H6NO2]+;220.0292:[C14H8NO2-2H]+ UHFFFAOYSA HSESBIAZXPSDSQ 112.65961811109376 91.0543_499.5;92.0593_45.8;136.0753_58.3;155.0478_22.1;162.0374_37.9;163.0358_999.0;164.0355_154.0;165.0339_18.3;172.0409_112.4;220.0292_18.7 10 28 280 280_CNP0264599 0.8596304982592915 0.770617326152041 InChI=1S/C17H15NO4/c1-10-16(13-5-3-4-6-15(13)21-2)17(22-18-10)12-8-7-11(19)9-14(12)20/h3-9,19-20H,1-2H3 708.0;2449.0;2443.0;2543.0;1784.0;808.0;2443.0;1572.0;1572.0;1572.0 2 91.0543:[c][c][c][c]-[c][c][C];92.0593:[c]([c])[c]-[c]c([C])[n];136.0753:[c]([c])c([c]-[c]c([C])[n])O[C];155.0478:[c]1[c][c]c([c][c]1)-c2c([C])no[c]2;162.0374:[c]1[c]c([c]c(c1-c([c]-[c])o)[O])[O];163.0358:[c]1[c]c([c]c(c1-[c]on[c])[O])[O];164.0355:[c]1[c]c([c]c(c1-[c]on[c])[O])[O];165.0339:c1([C])[c]c(-[c]c([c][c][O])[O])on1;172.0409:[c]1[c][c][c]c(c1-c2[c]c([C])no2)[O];182.0128:[c]1[c][c][c]c(c1-c2c(c([C])no2)-[c])[O] 297.10010796 CNP0027524 C17H15NO4 91.0543:[C7H6]+H+;92.0593:[C6H5N]+H+;136.0753:[C8H8NO+H]+H+;155.0478:[C10H6NO-H]+;162.0374:[C9H5O3]+H+;163.0358:[C8H5NO3]+;164.0355:[C8H5NO3]+H+;165.0339:[C8H6NO3]+H+;172.0409:[C10H6NO2]+;182.0128:[C11H6NO2-2H]+ UHFFFAOYSA QJGMNBFOCGNUBZ 109.38593307040264 91.0543_499.5;92.0593_45.8;136.0753_58.3;155.0478_22.1;162.0374_37.9;163.0358_999.0;164.0355_154.0;165.0339_18.3;172.0409_112.4;182.0128_20.4 10 28 280 280_CNP0027524 0.8343479080341788 0.769462162224951 InChI=1S/C17H15NO4/c19-13-8-9-17(22)11-16(21)18(14(17)10-13)15(20)7-6-12-4-2-1-3-5-12/h1-9,14,22H,10-11H2 612.0;753.0;712.0;1201.0;1465.0;1201.0;405.0 2 91.0543:[c]1[c][c][c]c([c]1)[C];92.0593:[c]1[c][c][c]c([c]1)[C];155.0478:[C]1=[C]C([C][C]([C]1[O])[N][C]=O)=O;163.0358:[C]1=[C]C([C][C]([C]1[O])[N]C([C])=O)=O;164.0355:[C]1=[C]C([C][C](C1([C])[O])[N][C]=O)=O;165.0339:[C]1=[C]C([C][C]2C1([C]C([N]2)=O)[O])=O;172.0409:[c]1[c][c][c]c([c]1)[C]=[C]C([N][C]=O)=O 297.10010796 CNP0144057 C17H15NO4 91.0543:[C7H6]+H+;92.0593:[C7H6+H]+H+;155.0478:[C7H6NO3+2H]+H+;163.0358:[C8H7NO3-2H]+;164.0355:[C8H8NO3-2H]+;165.0339:[C8H8NO3-H]+;172.0409:[C10H7NO2-H]+ UHFFFAOYSA QCYNQLVLOBLZFY 109.22196234235663 91.0543_499.5;92.0593_45.8;155.0478_22.1;163.0358_999.0;164.0355_154.0;165.0339_18.3;172.0409_112.4 7 28 280 280_CNP0144057 0.8472351714085927 0.7671744650423363 InChI=1S/C16H15N3OS/c1-10-6-7-11-4-2-3-5-12(11)13(10)9-21-16-18-14(17)8-15(20)19-16/h2-8H,9H2,1H3,(H3,17,18,19,20) 1324.0;620.0;1772.0;1774.0;2549.0;1496.0;2550.0;2649.0;2549.0;2649.0;2549.0 2 91.0543:[c]1[c][c]c([c])[c][c]1;92.0593:[c]1[c]c([C])[c][c][c]1;155.0478:c([C])([c])[c][C]S[c]n[c][O];162.0374:[c]([c])c1[c][c][c]c([C])c1[C][S];163.0358:[c]1[c]c([C])c([C]S[c][n])[c][c]1;164.0161:c([C])([c])[c][C]S[c]nc([c])[O];164.0355:c([C])([c])[c][C]S[c]nc([c])[N];165.0002:c([C])([c])[c][C]Sc([n])n[c][O];165.0339:c([C])([c])[c][C]S[c]nc([c])[O];172.0409:[c]1[c][c]c2[c][c][c]c([C][S])c2[c]1;182.0128:[c]1[c][c]c2[c][c][c]c([C]S[c])c2[c]1 297.09358310000005 CNP0394186 C16H15N3OS 91.0543:[C7H5+H]+H+;92.0593:[C7H5+2H]+H+;155.0478:[C7H7NOS+H]+H+;162.0374:[C10H9S]+H+;163.0358:[C9H7NS+H]+H+;164.0161:[C8H8NOS-2H]+;164.0355:[C8H9N2S-H]+;165.0002:[C7H7N2OS-2H]+;165.0339:[C8H8NOS-H]+;172.0409:[C11H8S]+;182.0128:[C12H8S-2H]+ UHFFFAOYSA NDBITLCPDQXODL 108.89723321622552 91.0543_499.5;92.0593_45.8;155.0478_22.1;162.0374_37.9;163.0358_999.0;164.0161_24.1;164.0355_154.0;165.0002_116.6;165.0339_18.3;172.0409_112.4;182.0128_20.4 11 28 280 280_CNP0394186 0.8316700454511052 0.764906014314886 InChI=1S/C17H15NO4/c1-18-5-4-10-2-3-13(20)16(17(10)18)12-7-15-14(21-9-22-15)6-11(12)8-19/h2-7,19-20H,8-9H2,1H3 1944.0;1224.0;1324.0;1629.0;1324.0;1773.0;1224.0;1224.0 2 92.0593:[c]1[c]c([c])[c]n1[C];136.0753:[c]([c]c1[c][c]n([C])[c]1)[c][O];155.0478:[c]1[c]c2[c][c]nc2c(-[c][c])c1[O];162.0374:c1([c]c2c([c]c1-[c])O[C]O2)[C][O];163.0358:c1([c]c2c([c]c1-[c])O[C]O2)[C][O];164.0355:c1([c]c2c([c]c1-[c])O[C]O2)[C][O];172.0409:[c]([c])c([c]-c1[c][c][c][c]c1[C][O])[O];208.005:[c]1[c][c][c]c(-c2[c]c3c([c][c]2)O[C]O3)c1[O] 297.10010796 CNP0210390 C17H15NO4 92.0593:[C6H6N]+;136.0753:[C8H8NO+H]+H+;155.0478:[C10H6NO-H]+;162.0374:[C9H7O3-H]+;163.0358:[C9H7O3]+;164.0355:[C9H7O3]+H+;172.0409:[C11H8O2]+;208.005:[C13H6O3-2H]+ UHFFFAOYSA HGCJOEXPTYHGLS 108.57523604457432 92.0593_45.8;136.0753_58.3;155.0478_22.1;162.0374_37.9;163.0358_999.0;164.0355_154.0;172.0409_112.4;208.005_74.9 8 28 280 280_CNP0210390 0.8397534428857618 0.7577844929943888 InChI=1S/C17H15NO4/c1-20-12-4-2-11(3-5-12)15-9-22-16-7-6-13(8-14(15)16)21-10-17(18)19/h2-9H,10H2,1H3,(H2,18,19) 708.0;2679.0;2779.0;1784.0;1584.0;1937.0;1672.0;1784.0;1455.0;1355.0 2 91.0543:[c][c]c([c][c])-[c][c];92.0593:[c][c]c([c][c])-[c][c];155.0478:[c]1[c][c][c]c2c([c]oc12)-c([c])[c];162.0374:[c]1[c]c([c][c]c1o[c])O[C][C][O];163.0358:[c]([c]c1[c][c]o[c]1)O[C]C(=[N])[O];164.0161:[c]1[c]c([c][c][c]1)-c2[c]oc([c])c2[c];164.0355:[c]1[c]c([c][c]c1o)O[C]C(=[N])[O];165.0339:[c]1[c]c([c][c]c1o)O[C]C(=[N])[O];172.0409:[c]1[c]c([c]c2[c][c]oc12)O[C][C]=[N];182.0128:[c]1[c]c([c]c2c([c]oc12)-[c])O[C][C]=[N] 297.10010796 CNP0126308 C17H15NO4 91.0543:[C7H5+H]+H+;92.0593:[C7H5+2H]+H+;155.0478:[C11H6O]+H+;162.0374:[C9H7O3-H]+;163.0358:[C8H6NO3-H]+;164.0161:[C12H6O-2H]+;164.0355:[C8H7NO3-H]+;165.0339:[C8H7NO3]+;172.0409:[C10H6NO2]+;182.0128:[C11H6NO2-2H]+ UHFFFAOYSA NCTHNUJVXJVCMN 107.56436563187135 91.0543_499.5;92.0593_45.8;155.0478_22.1;162.0374_37.9;163.0358_999.0;164.0161_24.1;164.0355_154.0;165.0339_18.3;172.0409_112.4;182.0128_20.4 10 28 280 280_CNP0126308 0.8342018823365849 0.757450610757699 InChI=1S/C17H15NO4/c1-11-7-16(19)22-17-13(11)4-5-15-14(17)9-18(10-21-15)8-12-3-2-6-20-12/h2-7H,8-10H2,1H3 665.0;1932.0;2032.0;2089.0;1485.0;1256.0;1306.0;1406.0 2 91.0543:[c]([c][c]c([C])[c])[c];92.0593:[c]([c][c]c([C])[c])[c];136.0753:[c]1[c][c]oc1[C][N][C][c][c];155.0478:[c]1[c]c(c([C])[c]c=O)[c]c([C])[c]1;162.0374:[c]1[c]c2[c][c]c(=O)oc2[c]c1[O];163.0358:[c]1[c][c]c(c([C])c1O[C])oc=O;164.0355:[c]1[c][c]c(c([C])c1O[C])oc=O;172.0409:[c]1[c]c2c([C])[c]c(=O)oc2c([C])[c]1 297.10010796 CNP0254232 C17H15NO4 91.0543:[C7H6]+H+;92.0593:[C7H6+H]+H+;136.0753:[C8H7NO+2H]+H+;155.0478:[C11H8O-H]+;162.0374:[C9H3O3+2H]+H+;163.0358:[C9H6O3]+H+;164.0355:[C9H6O3+H]+H+;172.0409:[C11H8O2]+ UHFFFAOYSA BAXXPLSJLORKNX 107.51697243325448 91.0543_499.5;92.0593_45.8;136.0753_58.3;155.0478_22.1;162.0374_37.9;163.0358_999.0;164.0355_154.0;172.0409_112.4 8 28 280 280_CNP0254232 0.8612619928904899 0.733341252993131 InChI=1S/C17H15NO4/c1-22-15-8-10-5-6-18-16(13(10)9-14(15)20)17(21)11-3-2-4-12(19)7-11/h2-4,7-9,19-20H,5-6H2,1H3 708.0;1572.0;1784.0;1672.0;1256.0;1309.0;1309.0;1409.0 2 92.0593:[C]1[C][c]c([c])[C]=N1;136.0753:[C]1[C]c([c][c]O[C])[c][C]=N1;155.0478:[c]1[c][c][c][c]c1C([C]=N[C][C])=O;162.0374:[c]1[c]c(c([c]c1[C][C]=O)[O])O[C];163.0358:[c]1[c]c(c([c]c1[C][C]=O)[O])O[C];164.0355:[c]1[c]c(c([c]c1[C][C]=O)[O])O[C];172.0409:[C]1[C]c2[c][c]c([c]c2C([C]=O)=N1)[O];182.0128:[C]1[C]c2[c][c]c([c]c2C(C([c])=O)=N1)[O] 297.10010796 CNP0314087 C17H15NO4 92.0593:[C6H5N]+H+;136.0753:[C8H8NO+H]+H+;155.0478:[C10H7NO-2H]+;162.0374:[C9H6O3]+;163.0358:[C9H6O3]+H+;164.0355:[C9H6O3+H]+H+;172.0409:[C10H6NO2]+;182.0128:[C11H6NO2-2H]+ UHFFFAOYSA POZKGFNPXIGAIN 104.09474909969148 92.0593_45.8;136.0753_58.3;155.0478_22.1;162.0374_37.9;163.0358_999.0;164.0355_154.0;172.0409_112.4;182.0128_20.4 8 28 280 280_CNP0314087 0.8244385707569499 0.733341252993131 InChI=1S/C17H15NO4/c1-22-15-8-11-6-7-18-16(13(11)9-14(15)20)17(21)10-2-4-12(19)5-3-10/h2-5,8-9,19-20H,6-7H2,1H3 708.0;1572.0;1784.0;1672.0;1256.0;1309.0;1309.0;1409.0 2 92.0593:[C]1[C][c]c([c])[C]=N1;136.0753:[C]1[C]c([c][c]O[C])[c][C]=N1;155.0478:[c]1[c]c([c][c][c]1)C([C]=N[C][C])=O;162.0374:[c]1[c]c(c([c]c1[C][C]=O)[O])O[C];163.0358:[c]1[c]c(c([c]c1[C][C]=O)[O])O[C];164.0355:[c]1[c]c(c([c]c1[C][C]=O)[O])O[C];172.0409:[C]1[C]c2[c][c]c([c]c2C([C]=O)=N1)[O];182.0128:[C]1[C]c2[c][c]c([c]c2C(C([c])=O)=N1)[O] 297.10010796 CNP0381439 C17H15NO4 92.0593:[C6H5N]+H+;136.0753:[C8H8NO+H]+H+;155.0478:[C10H7NO-2H]+;162.0374:[C9H6O3]+;163.0358:[C9H6O3]+H+;164.0355:[C9H6O3+H]+H+;172.0409:[C10H6NO2]+;182.0128:[C11H6NO2-2H]+ UHFFFAOYSA XUPKMHYGWVWELF 104.09474909969148 92.0593_45.8;136.0753_58.3;155.0478_22.1;162.0374_37.9;163.0358_999.0;164.0355_154.0;172.0409_112.4;182.0128_20.4 8 28 280 280_CNP0381439 0.8248196661264733 0.727967944775262 InChI=1S/C17H15NO4/c1-2-21-16(19)11-7-9-12(10-8-11)18-15-13-5-3-4-6-14(13)17(20)22-15/h3-10,15,18H,2H2,1H3 1324.0;1113.0;653.0;2144.0;1168.0;1068.0;1068.0 2 91.0543:[c]1[c][c]c([c][c]1)[C];92.0593:[c]1[c][c][c][c]c1[N];155.0478:[c]1[c][c]c(c([c]1)[C]=O)[C][N][c][c];163.0358:[c]1[c]c([c][c]c1[N][C][O])C(=O)[O];164.0355:[c]1[c]c([c][c]c1[N][C][O])C(=O)[O];165.0339:[c]1[c]c([c][c]c1[N][C][O])C(=O)[O];172.0409:[c]1[c][c]c2c([c]1)C(=O)O[C]2[N][c][c] 297.10010796 CNP0372857 C17H15NO4 91.0543:[C7H5+H]+H+;92.0593:[C6H5N]+H+;155.0478:[C10H7NO-2H]+;163.0358:[C8H6NO3-H]+;164.0355:[C8H6NO3]+;165.0339:[C8H6NO3]+H+;172.0409:[C10H7NO2-H]+ UHFFFAOYSA ZWBSGCFRJFPNFK 103.33203028564488 91.0543_499.5;92.0593_45.8;155.0478_22.1;163.0358_999.0;164.0355_154.0;165.0339_18.3;172.0409_112.4 7 28 280 280_CNP0372857 0.8113355362443934 0.7275380807497002 InChI=1S/C17H15NO4/c1-20-15-5-3-10(7-17(15)21-2)16-9-13(19)12-8-11(18)4-6-14(12)22-16/h3-9H,18H2,1-2H3 1224.0;708.0;2044.0;1168.0;1068.0;1784.0;1068.0 2 92.0593:[c]1[c]c([c][c][c]1)[N];155.0478:[c]1[c]c([c]c(c([c][c]-[c])=O)[c]1)[N];162.0374:[c]1[c]c([c]c(c1[O])O[C])-c([c])o;163.0358:[c]1[c]c([c]c(c1[O])O[C])-c([c])o;164.0355:[c]1[c]c([c]c(c1[O])O[C])-c([c])o;172.0409:[c]1[c]c([c]c2c([c]c(-[c])oc12)=O)[N];220.0292:[c][c]c([c][c])-c1[c]c(c2[c]c([c][c]c2o1)[N])=O 297.10010796 CNP0396936 C17H15NO4 92.0593:[C6H5N]+H+;155.0478:[C10H6NO-H]+;162.0374:[C9H7O3-H]+;163.0358:[C9H7O3]+;164.0355:[C9H7O3]+H+;172.0409:[C10H6NO2]+;220.0292:[C14H8NO2-2H]+ UHFFFAOYSA FPGYJRYVFJYCFY 103.27101287021212 92.0593_45.8;155.0478_22.1;162.0374_37.9;163.0358_999.0;164.0355_154.0;172.0409_112.4;220.0292_18.7 7 28 280 280_CNP0396936 0.8136212431169393 0.7250408389920018 InChI=1S/C17H15NO4/c1-8-12-14(15-9(2)22-7-6-18(8)15)16(20)10-4-3-5-11(19)13(10)17(12)21/h3-5,9,19H,6-7H2,1-2H3 1933.0;1392.0;1144.0;1977.0;1673.0;2284.0;1201.0;1101.0;2649.0;1156.0 2 92.0593:c1([C])[c][c][c]n1[C];136.0753:[C]1[C]n2[c][c][c]c2[C]([C])O1;162.0374:[c]([c])c(c(c([c])[C]=O)C([c])=O)[O];163.0358:[c]([C])c1[c]C([c]c([c][O])C1=O)=O;172.0409:[c]1[c][c]c([c]c1C([c][c][C][C])=O)[O];182.0128:[c]([c])c1[c]C(c2c([C])n[c]c2C1=O)=O;183.0105:[c]1[c][c]c(c2c1C([c]c([c])C2=O)=O)[O];208.005:[c]1[c][c]c(c2c1C(c3c([c]n[c]3)C2=O)=O)[O];209.01:[c]1[c][c]c(c2c1C(c3c([c]n[c]3)C2=O)=O)[O];220.0292:[c]1[c][c][c]c2c1C(c3c(c([C])n([C])[c]3)C2=O)=O 297.10010796 CNP0161281 C17H15NO4 92.0593:[C6H5N]+H+;136.0753:[C8H8NO+H]+H+;162.0374:[C9H4O3+H]+H+;163.0358:[C9H4O3+2H]+H+;172.0409:[C11H8O2]+;182.0128:[C11H5NO2-H]+;183.0105:[C11H4O3-H]+;208.005:[C12H4NO3-2H]+;209.01:[C12H4NO3-H]+;220.0292:[C14H7NO2-H]+ UHFFFAOYSA IFJKMBWAOZHVFK 102.91653976079972 92.0593_45.8;136.0753_58.3;162.0374_37.9;163.0358_999.0;172.0409_112.4;182.0128_20.4;183.0105_17.9;208.005_74.9;209.01_28.7;220.0292_18.7 10 28 280 280_CNP0161281 0.8138166951143445 0.7203598566029134 InChI=1S/C17H15NO4/c1-20-13-8-7-10(9-14(13)21-2)16(19)17-15(18)11-5-3-4-6-12(11)22-17/h3-9H,18H2,1-2H3 1224.0;2448.0;2067.0;1715.0;1715.0;1784.0;448.0;2579.0 2 92.0593:[c]([c][c][c][c][N])[c];155.0478:[c]1[c][c]c2c([c]1)oc(c2[N])[C][c];162.0374:[c]1[c]c([c]c([c]1)O[C])C([c]o)=O;163.0358:[c]1[c]c([c]c(c1[O])O[C])C([c])=O;164.0355:[c]1[c]c([c]c(c1O[C])O[C])[C]=O;165.0339:c([c])([c][c]O[C])C(c([c][N])o)=O;172.0409:[c]1[c][c]c2c([c]1)oc(c2[N])C([c])=O;220.0292:[c]1[c][c]c2c([c]1)oc(c2[N])C(c([c][c])[c][c])=O 297.10010796 CNP0283227 C17H15NO4 92.0593:[C6H6N]+;155.0478:[C10H6NO-H]+;162.0374:[C9H5O3]+H+;163.0358:[C9H6O3]+H+;164.0355:[C9H9O3-H]+;165.0339:[C8H7NO3]+;172.0409:[C10H6NO2]+;220.0292:[C14H8NO2-2H]+ UHFFFAOYSA MTSIFOMCTCZFPC 102.25209372651013 92.0593_45.8;155.0478_22.1;162.0374_37.9;163.0358_999.0;164.0355_154.0;165.0339_18.3;172.0409_112.4;220.0292_18.7 8 28 280 280_CNP0283227 0.8159195583437283 0.7144171342920828 InChI=1S/C12H15N3O6/c1-6(16)14-5-8(17)13-3-2-7-11(12(19)20)15-9(18)4-10(15)21-7/h2,10-11H,3-5H2,1H3,(H,13,17)(H,14,16)(H,19,20) 958.0;1244.0;765.0;665.0;665.0 2 155.0478:[C][C]=C1[C](C(=O)[O])[N][C]([C])O1;163.0358:[C][C]=C1[C]([C]=O)N2C([C][C]2O1)=O;164.0355:[C][C]=C1[C]([C]=O)N2C([C][C]2O1)=O;165.0339:[C][C]=C1[C]([C]=O)N2C([C][C]2O1)=O;209.01:[C]([C]=C1[C](C(=O)[O])N([C]=O)[C]O1)N=[C][O] 297.0960852 CNP0106598 C12H15N3O6 155.0478:[C7H8NO3]+H+;163.0358:[C8H6NO3-H]+;164.0355:[C8H6NO3]+;165.0339:[C8H6NO3]+H+;209.01:[C8H7N2O5-2H]+ UHFFFAOYSA RUKMBQSGIYZXKY 101.40854894379102 155.0478_22.1;163.0358_999.0;164.0355_154.0;165.0339_18.3;209.01_28.7 5 28 280 280_CNP0106598 0.7944422265599678 0.6876807398012823 InChI=1S/C17H15NO4/c1-22-15-8-11-6-7-18-16(13(11)9-14(15)20)17(21)10-2-4-12(19)5-3-10/h2-9,17,19-21H,1H3 708.0;1772.0;1784.0;2649.0;708.0;1773.0;1673.0;1573.0 2 92.0593:[c]1[c][c]c([c])[c]n1;136.0753:[c]([c]c([c][c]O[C])[c][c])[n];155.0478:[c]1[c]c2[c]c([c][c]c2[c]n1)O[C];162.0374:[c]1[c]c(c([c]c1[c][C][O])[O])O[C];163.0358:[c]1[c]c(c([c]c1[c][C][O])[O])O[C];164.0355:[c]1[c]c(c([c]c1[c][C][O])[O])O[C];172.0409:[c]1[c]c2[c][c]c([c]c2c([C][O])n1)[O];182.0128:[c]1[c]c2[c][c]c([c]c2c([C]([c])[O])n1)[O] 297.10010796 CNP0146132 C17H15NO4 92.0593:[C6H3N+2H]+H+;136.0753:[C8H7NO+2H]+H+;155.0478:[C10H5NO]+;162.0374:[C9H8O3-2H]+;163.0358:[C9H8O3-H]+;164.0355:[C9H8O3]+;172.0409:[C10H6NO2]+;182.0128:[C11H6NO2-2H]+ UHFFFAOYSA XWZBLZPLPZOXQV 97.6134286433975 92.0593_45.8;136.0753_58.3;155.0478_22.1;162.0374_37.9;163.0358_999.0;164.0355_154.0;172.0409_112.4;182.0128_20.4 8 28 280 280_CNP0146132 0.7937947743204108 0.6625434822412012 InChI=1S/C17H15NO4/c1-12-3-10-17(22-2)15(11-12)16(19)9-6-13-4-7-14(8-5-13)18(20)21/h3-11H,1-2H3 808.0;1572.0;908.0;1529.0;1572.0;1572.0;1672.0 2 91.0543:[c]1[c]c([C])[c][c][c]1;92.0593:[c]1[c]c([C])[c][c][c]1;155.0478:[c]1[c]c([c][c][c]1)[C]=[C]C([c][c])=O;163.0358:[c]([c][c][C]=[C][C]=O)c([c])N(=O)=O;164.0355:[c]([c][c][C]=[C][C]=O)c([c])N(=O)=O;165.0339:[c]([c][c][C]=[C][C]=O)c([c])N(=O)=O;172.0409:[C](=[C][c])C(c1[c][c][c][c]c1O[C])=O 297.10010796 CNP0056183 C17H15NO4 91.0543:[C7H5+H]+H+;92.0593:[C7H5+2H]+H+;155.0478:[C11H7O]+;163.0358:[C8H5NO3]+;164.0355:[C8H5NO3]+H+;165.0339:[C8H5NO3+H]+H+;172.0409:[C11H8O2]+ UHFFFAOYSA OUEXBJNKHMCTDJ 94.045299197398 91.0543_499.5;92.0593_45.8;155.0478_22.1;163.0358_999.0;164.0355_154.0;165.0339_18.3;172.0409_112.4 7 28 280 280_CNP0056183 0.800548056260266 0.6260964503579989 InChI=1S/C16H15N3OS/c1-2-7-18-15(20)14-8-11-10-5-3-4-6-12(10)17-13(11)9-19(14)16(18)21/h2-6,14,17H,1,7-9H2 2184.0;1225.0;1570.0;1877.0;1630.0;1639.0;1530.0;1934.0 2 91.0543:[c]([c][c][c][c][C])[c];92.0593:[c]1[c][c][c]c([c]1)[n];155.0478:[C](=[C])[C]N(C([C][C])=O)[C]=S;163.0358:c12[C][C]N([C]c1n[c][c]2)[C]=S;164.0161:[c]1[C][C]2C([N]C(N2[C][c]1)=S)=O;164.0355:[C](=[C])[C]N1[C][C]([C])N([C])C1=S;165.0002:[c]1[C][C]2C([N]C(N2[C][c]1)=S)=O;165.0339:[C](=[C])[C]N(C([C][C][c])=O)[C]=S 297.0935831 CNP0369339 C16H15N3OS 91.0543:[C7H6]+H+;92.0593:[C6H5N]+H+;155.0478:[C7H8NOS]+H+;163.0358:[C8H6N2S]+H+;164.0161:[C7H5N2OS-H]+;164.0355:[C8H10N2S-2H]+;165.0002:[C7H5N2OS]+;165.0339:[C8H8NOS-H]+ UHFFFAOYSA ZWJCXTRLASBHSD 88.87179419706503 91.0543_499.5;92.0593_45.8;155.0478_22.1;163.0358_999.0;164.0161_24.1;164.0355_154.0;165.0002_116.6;165.0339_18.3 8 28 280 280_CNP0369339 0.7715489096258762 0.5327406305411957 InChI=1S/C17H15NO4/c1-11-7-9-15(21-11)17(16-10-8-12(2)22-16)13-5-3-4-6-14(13)18(19)20/h3-10,17H,1-2H3 1572.0;2779.0;1672.0;1572.0;1572.0 2 155.0478:[c][c][c][c][C]([c])c1[c][c]c([C])o1;163.0358:[c]1[c]c([C])oc1[C][c][c]N(=O)=O;164.0355:[c]1[c]c([C])oc1[C][c][c]N(=O)=O;165.0339:[c]1[c]c([C])oc1[C][c][c]N(=O)=O;172.0409:[c]1[c][c]oc1[C]([c])c2[c][c]c([C])o2 297.10010796 CNP0058900 C17H15NO4 155.0478:[C11H9O-2H]+;163.0358:[C8H6NO3-H]+;164.0355:[C8H6NO3]+;165.0339:[C8H6NO3]+H+;172.0409:[C11H8O2]+ UHFFFAOYSA KTYHJKVESMAXPY 75.62032279659118 155.0478_22.1;163.0358_999.0;164.0355_154.0;165.0339_18.3;172.0409_112.4 5 28 280 280_CNP0058900 0.6853288388252584 0.5247355798034982 InChI=1S/C17H15NO4/c1-11-3-9-15(21-11)17(16-10-4-12(2)22-16)13-5-7-14(8-6-13)18(19)20/h3-10,17H,1-2H3 1572.0;2779.0;1703.0;1703.0;1803.0 2 155.0478:[c]1[c]c([C])oc1[C](c([c])[c])[c][c];163.0358:[c]1[c]c([c][c]c1N(=O)=O)[C][c]o;164.0355:[c]1[c]c([c][c]c1N(=O)=O)[C][c]o;165.0339:[c]1[c]c([c][c]c1N(=O)=O)[C][c]o;172.0409:[c]1[c][c]oc1[C]([c])c2[c][c]c([C])o2 297.10010796 CNP0228139 C17H15NO4 155.0478:[C11H9O-2H]+;163.0358:[C8H5NO3]+;164.0355:[C8H5NO3]+H+;165.0339:[C8H5NO3+H]+H+;172.0409:[C11H8O2]+ UHFFFAOYSA BRZPYEQKKPNOFG 74.48403904783181 155.0478_22.1;163.0358_999.0;164.0355_154.0;165.0339_18.3;172.0409_112.4 5 28 280 280_CNP0228139 0.6827996749640411 0.516031932647019 InChI=1S/C17H15NO4/c19-12-2-1-9-3-4-18-11-5-10-6-14-15(21-8-20-14)7-13(10)22-17(12)16(9)11/h1-2,6-7,11,18-19H,3-5,8H2 1977.0;1604.0;1725.0;1625.0;2548.0;1625.0 2 92.0593:[c][c]c([C][C][N])[c];136.0753:[c]1[c][c]c([C][N][C])[c]c1[O];162.0374:c1([C][C])[c]c2c([c]c1[O])O[C]O2;163.0358:c1([C][C])[c]c2c([c]c1[O])O[C]O2;164.0161:c([c])([c]O[c][c]c1[c]O[C]O1)[O];164.0355:c1([C][C])[c]c2c([c]c1[O])O[C]O2 297.10010796000006 CNP0321426 C17H15NO4 92.0593:[C6H7N-H]+;136.0753:[C8H7NO+2H]+H+;162.0374:[C9H7O3-H]+;163.0358:[C9H7O3]+;164.0161:[C8H5O4-H]+;164.0355:[C9H7O3]+H+ UHFFFAOYSA WJZBDQBNIOXTFC 73.24859243507399 92.0593_45.8;136.0753_58.3;162.0374_37.9;163.0358_999.0;164.0161_24.1;164.0355_154.0 6 28 280 280_CNP0321426 0.6830108194447193 0.4679725344852468 InChI=1S/C17H15NO4/c1-18-13-7-5-4-6-10(13)11-8-9-12(16(19)21-2)14(15(11)18)17(20)22-3/h4-9H,1-3H3 2450.0;2548.0;1630.0;1685.0;1785.0 2 91.0543:[c][c][c][c][c][c][c];92.0593:[c]1[c][c][c]c([c]1)[n];162.0374:[c]1[c][c][c]c(c1[C]=O)C(=O)O[C];163.0358:[c]1[c][c][c]c(c1[C]=O)C(=O)O[C];172.0409:[c]1[c][c]c([c][c][c]C(=O)O[C])[c][c]1 297.10010796 CNP0134059 C17H15NO4 91.0543:[C7H5+H]+H+;92.0593:[C6H4N+H]+H+;162.0374:[C9H4O3+H]+H+;163.0358:[C9H4O3+2H]+H+;172.0409:[C11H7O2]+H+ UHFFFAOYSA RPQIJOKUOHJSAD 66.42676020742661 91.0543_499.5;92.0593_45.8;162.0374_37.9;163.0358_999.0;172.0409_112.4 5 28 280 280_CNP0134059 0.6528897488528345 0.4050711853093082 InChI=1S/C17H15NO4/c1-22-11-8-9-4-7-18-14-12(9)13(15(11)20)17(16(14)21)5-2-10(19)3-6-17/h2,4-5,7-8,10,19-20H,3,6H2,1H3 796.0;1056.0;1056.0;1520.0;1156.0;2284.0 2 155.0478:[c]1[c]c2[c]c([c][c]c2[c]n1)O[C];164.0355:[C]([C][C]([C])[O])C([C])([c][c][O])[C]=O;172.0409:[c]1[c]c2[c]c(c([c]c2[c]n1)[O])O[C];182.0128:[c]1[c]c2[c][c]c(c3c2c(C([C]3)=O)n1)[O];209.01:[c]1[c]c2[c]c(c(c3c2c(C([C]3[C])=O)n1)[O])[O];220.0292:[C](=[C])C1([C])c2c3c([c][c]nc3C1=O)[c][c]c2[O] 297.10010796 CNP0232566 C17H15NO4 155.0478:[C10H5NO]+;164.0355:[C9H9O3-H]+;172.0409:[C10H7NO2-H]+;182.0128:[C11H3NO2]+H+;209.01:[C12H5NO3-2H]+;220.0292:[C14H7NO2-H]+ UHFFFAOYSA LMAOXCUNCMIBNG 57.498174594961775 155.0478_22.1;164.0355_154.0;172.0409_112.4;182.0128_20.4;209.01_28.7;220.0292_18.7 6 28 280 280_CNP0232566 0.6291185633249315 0.3239037194031794 InChI=1S/C17H15NO4/c19-10-1-4-17(5-2-10)13-12-9(3-6-18-14(12)16(17)20)7-11-15(13)22-8-21-11/h3,6-7,10,19H,1-2,4-5,8H2 696.0;1416.0;2122.0;1416.0;1616.0;1516.0 2 155.0478:[c]1[c]c2[c][c]c([c]c2[c]n1)O[C];164.0161:[c]1[c]c2[c][c][c]c3c2c(C([C]3)=O)n1;172.0409:[c]1[c]c2[c]c3c([c]c2[c]n1)O[C]O3;182.0128:[c]1[c]c2[c]c([c]c3c2c(C([C]3)=O)n1)[O];183.0105:[c][c]c1[c]c2c([c]c1[c][C]=O)O[C]O2;209.01:[c]1[c]c2[c]c(c(c3c2c(C([C]3[C])=O)n1)[O])[O] 297.10010796 CNP0209192 C17H15NO4 155.0478:[C10H5NO]+;164.0161:[C11H3NO-H]+;172.0409:[C10H5NO2]+H+;182.0128:[C11H3NO2]+H+;183.0105:[C11H5O3-2H]+;209.01:[C12H5NO3-2H]+ UHFFFAOYSA VPSQJRQFPBPUPX 45.97678947709036 155.0478_22.1;164.0161_24.1;172.0409_112.4;182.0128_20.4;183.0105_17.9;209.01_28.7 6 28 280 280_CNP0209192 0.5717464970000052 0.2589479599392141 InChI=1S/C17H15NO4/c1-21-15-5-3-10(7-14(15)19)12-8-18-9-13-11(12)4-6-16(22-2)17(13)20/h3-9,19-20H,1-2H3 1584.0;1772.0;1784.0;2648.0;808.0;1784.0 2 92.0593:c1([c])[c][c]n[c][c]1;136.0753:[c]([c][c][c][c]n[c])[c]O[C];155.0478:[c]1[c]c2[c][c]n[c]c2[c]c1O[C];172.0409:[c]1[c]c2c([c]n[c]c2c(c1[O])[O])-[c];182.0128:[c]1[c]c2c([c]n[c]c2c(c1[O])[O])-[c][c];220.0292:[c][c]c([c][c][O])-c1[c]n[c]c2c1[c][c][c]c2[O] 297.10010796 CNP0028521 C17H15NO4 92.0593:[C6H3N+2H]+H+;136.0753:[C8H7NO+2H]+H+;155.0478:[C10H6NO-H]+;172.0409:[C10H5NO2]+H+;182.0128:[C11H6NO2-2H]+;220.0292:[C14H8NO2-2H]+ UHFFFAOYSA HDPGXSCXTGAQNH 36.756588845550645 92.0593_45.8;136.0753_58.3;155.0478_22.1;172.0409_112.4;182.0128_20.4;220.0292_18.7 6 28 280 280_CNP0028521 0.5071185760815745 0.2464264366905917 InChI=1S/C12H15N3O6/c1-7(2)5-10(12(16)17)13-9-4-3-8(14(18)19)6-11(9)15(20)21/h3-4,6-7,10,13H,5H2,1-2H3,(H,16,17) 1672.0;305.0;1684.0;1112.0 2 136.0753:[C]([C])([C])[C][C]([C]=O)[N][c][c];164.0161:[c]1[c]c([c]c(c1[N])N(=O)=O)N=O;172.0409:[C]([C])(C(=O)[O])[N][c]c([c])N(=O)=O;182.0128:[c]1[c]c([c]c(c1[N])N(=O)=O)N(=O)=O 297.0960852 CNP0217130 C12H15N3O6 136.0753:[C8H11NO-H]+;164.0161:[C6H4N3O3-2H]+;172.0409:[C6H6N2O4+H]+H+;182.0128:[C6H4N3O4]+ UHFFFAOYSA STMDPCBYJCIZOD 34.97921055735075 136.0753_58.3;164.0161_24.1;172.0409_112.4;182.0128_20.4 4 28 280 280_CNP0217130 0.4964279683519385 0.2337862208299952 InChI=1S/C17H15NO4/c1-10-2-3-15(22-10)14(19)8-13-12-7-17-16(20-9-21-17)6-11(12)4-5-18-13/h2-3,6-8,18H,4-5,9H2,1H3 1058.0;1616.0;1572.0;1573.0 2 91.0543:c1([C])[c][c][c][c][c]1;92.0593:[C]1[C][c][c]C(=[C])[N]1;136.0753:[C]([C]c1[c]c([c][c][c]1)[O])[N];172.0409:[C][C]c1[c]c2c([c]c1[C]=[C])O[C]O2 297.10010796 CNP0358209 C17H15NO4 91.0543:[C7H4+2H]+H+;92.0593:[C6H6N]+;136.0753:[C8H7NO+2H]+H+;172.0409:[C11H9O2-H]+ UHFFFAOYSA CGLAFVFOOWCZTG 33.184984345195936 91.0543_499.5;92.0593_45.8;136.0753_58.3;172.0409_112.4 4 28 280 280_CNP0358209 0.513363081055799 0.2115966150741964 InChI=1S/C17H15NO4/c1-22-16-5-3-12-11(8-18-9-13(12)17(16)21)6-10-2-4-14(19)15(20)7-10/h2-5,7-9,19-21H,6H2,1H3 808.0;1672.0;2648.0;808.0 2 92.0593:c1([C])[c]n[c][c][c]1;136.0753:[c]([c][c][c][c]n[c])[c]O[C];155.0478:[c]1[c]c2c([C])[c]n[c]c2c([c]1)[O];172.0409:[c]1[c]c2c([C])[c]n[c]c2c(c1[O])[O] 297.10010796 CNP0120996 C17H15NO4 92.0593:[C6H4N+H]+H+;136.0753:[C8H7NO+2H]+H+;155.0478:[C10H6NO-H]+;172.0409:[C10H7NO2-H]+ UHFFFAOYSA ICFUOGJOCUAHTN 30.03526184650461 92.0593_45.8;136.0753_58.3;155.0478_22.1;172.0409_112.4 4 28 280 280_CNP0120996 0.4877563605925767 0.2115966150741964 InChI=1S/C17H15NO4/c1-22-17-8-11-4-5-18-13(12(11)9-16(17)21)6-10-2-3-14(19)15(20)7-10/h2-5,7-9,19-21H,6H2,1H3 808.0;1672.0;2648.0;808.0 2 92.0593:[c]1[c][c][c]c([C])n1;136.0753:[c][c]c([C][c]n[c])[c][c][O];155.0478:[c]1[c]c2[c][c]c([c]c2c([C])n1)[O];172.0409:[c]1[c]c2[c]c(c([c]c2c([C])n1)[O])[O] 297.10010796 CNP0177476 C17H15NO4 92.0593:[C6H4N+H]+H+;136.0753:[C8H7NO+2H]+H+;155.0478:[C10H6NO-H]+;172.0409:[C10H7NO2-H]+ UHFFFAOYSA JRVVRZZAHKIELX 30.03526184650461 92.0593_45.8;136.0753_58.3;155.0478_22.1;172.0409_112.4 4 28 280 280_CNP0177476 0.48816807700395104 0.160973287741958 InChI=1S/C12H15N3O6/c1-6-9(13(16)17)7(2)11(15(20)21)8(12(3,4)5)10(6)14(18)19/h1-5H3 1324.0;2031.0;1831.0 2 136.0753:[c]([C])c([c]C([C])([C])[C])N=O;155.0478:[c]([C])c(c([C])[c]N(=O)=O)N=O;172.0409:[c]([C])c(c([C])[c]N(=O)=O)N(=O)=O 297.0960852 CNP0334178 C12H15N3O6 136.0753:[C8H12NO-2H]+;155.0478:[C6H6N2O3]+H+;172.0409:[C6H6N2O4+H]+H+ UHFFFAOYSA XMWRWTSZNLOZFN 22.84949050780936 136.0753_58.3;155.0478_22.1;172.0409_112.4 3 28 280 280_CNP0334178 0.4457833199908263 0.0399678084729476 InChI=1S/C10H14F7NO/c1-3-5-18(6-4-2)7(19)8(11,12)9(13,14)10(15,16)17/h3-6H2,1-2H3 1148.0 2 183.0105:C([C])(C(C(F)(F)F)(F)F)(F)F 297.096361608 CNP0182570 C10H14F7NO 183.0105:[C4F7+H]+H+ UHFFFAOYSA TZGVGRGASCSVGT 5.673264633722956 183.0105_17.9 1 28 280 280_CNP0182570 0.3554459401454446 1.0 InChI=1S/C16H18N2O2/c1-18(14-8-10-15(20-2)11-9-14)17-16(19)12-13-6-4-3-5-7-13/h3-11H,12H2,1-2H3,(H,17,19) 1224.0;348.0;348.0;348.0;448.0;1387.0;865.0;2037.0;623.0;723.0;713.0;1073.0;163.0;163.0;263.0 2 65.0384:[c]([c][c][c])[c];77.0381:[c]1[c][c][c][c][c]1;91.0546:[c]1[c][c][c]c([c]1)[C];92.0579:[c]1[c][c][c]c([c]1)[C];93.07:[c]1[c][c][c]c([c]1)[C];94.0667:[c][c]c([c][c])[N][C];95.0499:[c]1[c][c][c][c]c1[O];105.0448:[c]([c])c([c][c])[C][C][O];117.0579:[c]1[c][c][c]c([c]1)[C][C]=[N];118.0653:[c]1[c][c][c]c([c]1)[C][C]=[N];119.05:[c]1[c][c][c]c([c]1)[C][C][O];119.0687:[c]1[c]c([c][c][c]1)N([C])[N];136.0759:[c]1[c]c([c][c]c1O[C])[N][C];137.0793:[c]1[c]c([c][c]c1O[C])[N][C];138.0816:[c]1[c]c([c][c]c1O[C])[N][C] 270.136827816 CNP0051169 C16H18N2O2 65.0384:[C5H5]+;77.0381:[C6H5]+;91.0546:[C7H7]+;92.0579:[C7H7]+H+;93.07:[C7H7+H]+H+;94.0667:[C6H7N]+H+;95.0499:[C6H4O+2H]+H+;105.0448:[C7H7O-2H]+;117.0579:[C8H5N+H]+H+;118.0653:[C8H5N+2H]+H+;119.05:[C8H8O-H]+;119.0687:[C7H5N2+H]+H+;136.0759:[C8H10NO]+;137.0793:[C8H10NO]+H+;138.0816:[C8H10NO+H]+H+ UHFFFAOYSA HUHRHPSFVCZCMS 189.47802690178736 65.0384_0.9;77.0381_1.0;91.0546_999.0;92.0579_99.9;93.07_6.4;94.0667_1.0;95.0499_2.4;105.0448_1.9;117.0579_4.5;118.0653_20.9;119.05_3.1;119.0687_1.6;136.0759_899.1;137.0793_118.1;138.0816_5.9 15 25 285 285_CNP0051169 0.9994500442180432 1.0 InChI=1S/C16H18N2O2/c1-18(14-9-6-10-15(12-14)20-2)17-16(19)11-13-7-4-3-5-8-13/h3-10,12H,11H2,1-2H3,(H,17,19) 1224.0;348.0;348.0;348.0;448.0;1387.0;865.0;2037.0;623.0;723.0;713.0;1073.0;163.0;163.0;263.0 2 65.0384:[c]([c][c][c])[c];77.0381:[c]1[c][c][c][c][c]1;91.0546:[c]1[c][c][c]c([c]1)[C];92.0579:[c]1[c][c][c]c([c]1)[C];93.07:[c]1[c][c][c]c([c]1)[C];94.0667:[c]([c][c])c([c])[N][C];95.0499:[c]1[c][c]c([c][c]1)[O];105.0448:[c]([c])c([c][c])[C][C][O];117.0579:[c]1[c][c][c]c([c]1)[C][C]=[N];118.0653:[c]1[c][c][c]c([c]1)[C][C]=[N];119.05:[c]1[c][c][c]c([c]1)[C][C][O];119.0687:[c]1[c][c][c][c]c1N([C])[N];136.0759:[c]1[c][c]c([c]c1[N][C])O[C];137.0793:[c]1[c][c]c([c]c1[N][C])O[C];138.0816:[c]1[c][c]c([c]c1[N][C])O[C] 270.136827816 CNP0061922 C16H18N2O2 65.0384:[C5H5]+;77.0381:[C6H5]+;91.0546:[C7H7]+;92.0579:[C7H7]+H+;93.07:[C7H7+H]+H+;94.0667:[C6H7N]+H+;95.0499:[C6H4O+2H]+H+;105.0448:[C7H7O-2H]+;117.0579:[C8H5N+H]+H+;118.0653:[C8H5N+2H]+H+;119.05:[C8H8O-H]+;119.0687:[C7H5N2+H]+H+;136.0759:[C8H10NO]+;137.0793:[C8H10NO]+H+;138.0816:[C8H10NO+H]+H+ UHFFFAOYSA YUUJSGRMPNOCBZ 189.47802690178736 65.0384_0.9;77.0381_1.0;91.0546_999.0;92.0579_99.9;93.07_6.4;94.0667_1.0;95.0499_2.4;105.0448_1.9;117.0579_4.5;118.0653_20.9;119.05_3.1;119.0687_1.6;136.0759_899.1;137.0793_118.1;138.0816_5.9 15 25 285 285_CNP0061922 1.0 0.8302988054202178 InChI=1S/C16H18N2O2/c1-20-15-9-7-14(8-10-15)12-18-16(19)17-11-13-5-3-2-4-6-13/h2-10H,11-12H2,1H3,(H2,17,18,19) 1224.0;348.0;665.0;305.0;305.0;405.0;1529.0;908.0;765.0;765.0;865.0;305.0;305.0;405.0;1937.0 2 65.0384:[c]([c][c][c])[c];77.0381:[c]1[c][c][c][c][c]1;89.0389:[c]1[c]c([c][c][c]1)[C];91.0546:[c]1[c][c][c]c([c]1)[C];92.0579:[c]1[c][c][c]c([c]1)[C];93.07:[c]1[c][c][c]c([c]1)[C];94.0667:[c][c]c([c][c])[C][N];95.0499:[c]1[c][c][c][c]c1[O];105.0448:[c]1[c]c([c][c]c1[O])[C];117.0579:[c]1[c][c][c]c([c]1)[C]N=[C];118.0653:[c]1[c][c][c]c([c]1)[C]N=[C];136.0759:[c]1[c]c([c][c]c1O[C])[C][N];137.0793:[c]1[c]c([c][c]c1O[C])[C][N];138.0816:[c]1[c]c([c][c]c1O[C])[C][N];154.0873:[c]([c][c][C][N][C][O])c([c])O[C] 270.136827816 CNP0152378 C16H18N2O2 65.0384:[C5H5]+;77.0381:[C6H5]+;89.0389:[C7H5]+;91.0546:[C7H7]+;92.0579:[C7H7]+H+;93.07:[C7H7+H]+H+;94.0667:[C6H7N]+H+;95.0499:[C6H4O+2H]+H+;105.0448:[C7H6O-H]+;117.0579:[C8H5N+H]+H+;118.0653:[C8H5N+2H]+H+;136.0759:[C8H10NO]+;137.0793:[C8H10NO]+H+;138.0816:[C8H10NO+H]+H+;154.0873:[C8H10NO2+H]+H+ UHFFFAOYSA ZTKPCNPGXYPVPM 157.32337938993393 65.0384_0.9;77.0381_1.0;89.0389_0.4;91.0546_999.0;92.0579_99.9;93.07_6.4;94.0667_1.0;95.0499_2.4;105.0448_1.9;117.0579_4.5;118.0653_20.9;136.0759_899.1;137.0793_118.1;138.0816_5.9;154.0873_1.1 15 25 285 285_CNP0152378 0.8691860619090334 0.8296262127897871 InChI=1S/C16H18N2O2/c1-2-20-15-11-7-6-10-14(15)18-16(19)17-12-13-8-4-3-5-9-13/h3-11H,2,12H2,1H3,(H2,17,18,19) 1224.0;348.0;305.0;305.0;405.0;865.0;865.0;753.0;765.0;865.0;305.0;305.0;405.0;1937.0 2 65.0384:[c]([c][c][c])[c];77.0381:[c]1[c][c][c][c][c]1;91.0546:[c]1[c][c][c]c([c]1)[C];92.0579:[c]1[c][c][c]c([c]1)[C];93.07:[c]1[c][c][c]c([c]1)[C];94.0667:[c]1[c][c]c([c][c]1)[N];95.0499:[c]1[c][c][c]c([c]1)[O];105.0448:[c]1[c][c][c]c([c]1)O[C];117.0579:[c]1[c][c][c]c([c]1)[C]N=[C];118.0653:[c]1[c][c][c]c([c]1)[C]N=[C];136.0759:[C]([C])Oc1[c][c][c][c]c1[N];137.0793:[C]([C])Oc1[c][c][c][c]c1[N];138.0816:[C]([C])Oc1[c][c][c][c]c1[N];154.0873:[C]([C])Oc([c][c])c([c])[N][C][O] 270.136827816 CNP0062535 C16H18N2O2 65.0384:[C5H5]+;77.0381:[C6H5]+;91.0546:[C7H7]+;92.0579:[C7H7]+H+;93.07:[C7H7+H]+H+;94.0667:[C6H5N+2H]+H+;95.0499:[C6H4O+2H]+H+;105.0448:[C7H6O-H]+;117.0579:[C8H5N+H]+H+;118.0653:[C8H5N+2H]+H+;136.0759:[C8H10NO]+;137.0793:[C8H10NO]+H+;138.0816:[C8H10NO+H]+H+;154.0873:[C8H10NO2+H]+H+ UHFFFAOYSA PRMDZZRJKGDQND 157.19593786541125 65.0384_0.9;77.0381_1.0;91.0546_999.0;92.0579_99.9;93.07_6.4;94.0667_1.0;95.0499_2.4;105.0448_1.9;117.0579_4.5;118.0653_20.9;136.0759_899.1;137.0793_118.1;138.0816_5.9;154.0873_1.1 14 25 285 285_CNP0062535 0.8703549297215638 0.5514738911195152 InChI=1S/C16H18N2O2/c19-16(15-7-4-12-20-15)18-10-8-17(9-11-18)13-14-5-2-1-3-6-14/h1-7,12H,8-11,13H2 1224.0;348.0;305.0;305.0;405.0;1834.0;753.0;653.0;1396.0;1834.0;1496.0;1572.0;1934.0 2 65.0384:[c]([c][c][c])[c];77.0381:[c]1[c][c][c][c][c]1;91.0546:[c]1[c][c][c]c([c]1)[C];92.0579:[c]1[c][c][c]c([c]1)[C];93.07:[c]1[c][c][c]c([c]1)[C];94.0667:[c]([c])[c][C][N][C][C];118.0653:[c]1[c][c][c]c([c]1)[C][N][C];119.0687:[c]1[c][c][c]c([c]1)[C][N][C];136.0759:[c]1[c][c]oc1[C]N([C])[C][C];136.1119:[c]([c])c([c])[C]N([C][C])[C][C];137.0793:[c]1[c][c]oc1[C]N([C])[C][C];138.0816:[C]1[C]N([C][C]N1[C]=O)[C][c];154.0873:[C]([C])N([C][C])C(c([c])o[c])=O 270.136827816 CNP0176524 C16H18N2O2 65.0384:[C5H5]+;77.0381:[C6H5]+;91.0546:[C7H7]+;92.0579:[C7H7]+H+;93.07:[C7H7+H]+H+;94.0667:[C6H8N]+;118.0653:[C8H9N-H]+;119.0687:[C8H9N]+;136.0759:[C8H9NO]+H+;136.1119:[C9H13N]+H+;137.0793:[C8H9NO+H]+H+;138.0816:[C7H10N2O]+;154.0873:[C8H10NO2+H]+H+ UHFFFAOYSA YGRGLGPDOSSBPC 104.49218477717685 65.0384_0.9;77.0381_1.0;91.0546_999.0;92.0579_99.9;93.07_6.4;94.0667_1.0;118.0653_20.9;119.0687_1.6;136.0759_899.1;136.1119_0.5;137.0793_118.1;138.0816_5.9;154.0873_1.1 13 25 285 285_CNP0176524 0.6614024400722479 0.5363243404168745 InChI=1S/C16H18N2O2/c1-11-8-9-16(2)13(19)10-14(18(11)16)17-15(20)12-6-4-3-5-7-12/h3-7,10-11H,8-9H2,1-2H3,(H,17,20) 1224.0;348.0;1048.0;1148.0;1248.0;1729.0;305.0;1660.0;1760.0;1860.0;653.0;1148.0;753.0;853.0;1596.0 2 65.0384:[c]([c][c][c])[c];77.0381:[c]1[c][c][c][c][c]1;89.0389:[c]1[c][c][c]c([c]1)[C];91.0546:[c]1[c][c][c]c([c]1)[C];92.0579:[c]1[c][c][c]c([c]1)[C];95.0499:[c]([c])c([c][c])[C]=O;105.0448:[c]1[c][c][c]c([c]1)[C]=O;117.0579:[c]1[c][c][c]c([c]1)[C][N][C];118.0653:[c]1[c][c][c]c([c]1)[C][N][C];119.0687:[c]1[c][c][c]c([c]1)[C][N][C];136.0759:[C]1[C][C]N2[C]=[C]C(C12[C])=O;136.1119:[C]1[C][C]([C])N2[C]=[C][C]C12[C];137.0793:[C]1[C][C]N2[C]=[C]C(C12[C])=O;138.0816:[C]1[C][C]N2[C]=[C]C(C12[C])=O;155.0479:[c]1[c][c][c]c([c]1)C([N][C]=[C][C])=O 270.136827816 CNP0190173 C16H18N2O2 65.0384:[C5H5]+;77.0381:[C6H5]+;89.0389:[C7H5]+;91.0546:[C7H5+H]+H+;92.0579:[C7H5+2H]+H+;95.0499:[C6H4O+2H]+H+;105.0448:[C7H5O]+;117.0579:[C8H6N]+H+;118.0653:[C8H6N+H]+H+;119.0687:[C8H6N+2H]+H+;136.0759:[C8H9NO]+H+;136.1119:[C9H12N+H]+H+;137.0793:[C8H9NO+H]+H+;138.0816:[C8H9NO+2H]+H+;155.0479:[C10H7NO-2H]+ UHFFFAOYSA PEXUBHPWKDESOU 101.62167780159191 65.0384_0.9;77.0381_1.0;89.0389_0.4;91.0546_999.0;92.0579_99.9;95.0499_2.4;105.0448_1.9;117.0579_4.5;118.0653_20.9;119.0687_1.6;136.0759_899.1;136.1119_0.5;137.0793_118.1;138.0816_5.9;155.0479_0.4 15 25 285 285_CNP0190173 0.6565179549242622 0.5331696739860818 InChI=1S/C16H18N2O2/c1-11(2)9-13-16(20)18(3)14(15(19)17-13)10-12-7-5-4-6-8-12/h4-11H,1-3H3,(H,17,19) 1224.0;348.0;712.0;612.0;712.0;1056.0;710.0;2142.0;958.0;1058.0;2142.0;1158.0;1001.0;1001.0;1018.0;1422.0;1465.0 2 65.0384:[c]([c][c][c])[c];77.0381:[c]1[c][c][c][c][c]1;89.0389:[c]1[c][c][c]c([c]1)[C];91.0546:[c]1[c][c][c]c([c]1)[C];92.0579:[c]1[c][c][c]c([c]1)[C];94.0667:[C]([C])([C])[C]=cn[c];95.0499:[C]([C])([C])[C]=cc=O;105.0448:[c]([c])c([c])[C]=c[c][O];117.0579:[c]1[c][c][c]c([c]1)[C]=c[n];118.0653:[c]1[c][c][c]c([c]1)[C]=c[n];119.05:[c]([c])c([c][c])[C]=c[c][O];119.0687:[c]1[c][c][c]c([c]1)[C]=c[n];136.0759:[C]([C])([C])[C]=cnc(c=[C])[O];137.0793:[C]([C])([C])[C]=cnc(c=[C])[O];138.0816:[C]([C])([C])[C]=c(c(n[C])=O)[n];154.0873:[C]([C])([C])[C]=c(c=O)nc([c])[O];155.0479:[c]1[c][c][c]c([c]1)[C]=cc(n[c])[O] 270.136827816 CNP0428911 C16H18N2O2 65.0384:[C5H5]+;77.0381:[C6H5]+;89.0389:[C7H6-H]+;91.0546:[C7H6]+H+;92.0579:[C7H6+H]+H+;94.0667:[C6H7N]+H+;95.0499:[C6H8O-H]+;105.0448:[C7H5O]+;117.0579:[C8H6N]+H+;118.0653:[C8H6N+H]+H+;119.05:[C8H6O]+H+;119.0687:[C8H6N+2H]+H+;136.0759:[C8H10NO]+;137.0793:[C8H10NO]+H+;138.0816:[C7H11N2O-H]+;154.0873:[C8H9NO2+2H]+H+;155.0479:[C10H7NO-2H]+ UHFFFAOYSA FVOILPTVCTVQNM 101.023937830752 65.0384_0.9;77.0381_1.0;89.0389_0.4;91.0546_999.0;92.0579_99.9;94.0667_1.0;95.0499_2.4;105.0448_1.9;117.0579_4.5;118.0653_20.9;119.05_3.1;119.0687_1.6;136.0759_899.1;137.0793_118.1;138.0816_5.9;154.0873_1.1;155.0479_0.4 17 25 285 285_CNP0428911 0.647692855286924 0.5266172972290164 InChI=1S/C16H18N2O2/c1-11(2)9-14-15(19)17-13(16(20)18(14)3)10-12-7-5-4-6-8-12/h4-11H,1-3H3,(H,17,19) 1224.0;348.0;712.0;612.0;712.0;970.0;1834.0;961.0;1061.0;1934.0;1001.0;1001.0;1101.0;961.0;1013.0 2 65.0384:[c]([c][c][c])[c];77.0381:[c]1[c][c][c][c][c]1;89.0389:[c]1[c][c][c]c([c]1)[C];91.0546:[c]1[c][c][c]c([c]1)[C];92.0579:[c]1[c][c][c]c([c]1)[C];94.0667:[C]([C])([C])[C]=c[c][n];105.0448:[c]([c])c([c])[C]=cc=O;117.0579:[c]1[c][c][c]c([c]1)[C]=c[n];118.0653:[c]1[c][c][c]c([c]1)[C]=c[n];119.05:[c]([c])c([c][c])[C]=cc=O;136.0759:[C]([C])([C])[C]=cc(nc=[C])[O];137.0793:[C]([C])([C])[C]=cc(nc=[C])[O];138.0816:[C]([C])([C])[C]=cc(nc=[C])[O];154.0873:[C]([C])([C])[C]=c([c][O])n([C])c=O;155.0479:[c]1[c][c][c]c([c]1)[C]=c(c=O)n[c] 270.136827816 CNP0231365 C16H18N2O2 65.0384:[C5H5]+;77.0381:[C6H5]+;89.0389:[C7H6-H]+;91.0546:[C7H6]+H+;92.0579:[C7H6+H]+H+;94.0667:[C6H7N]+H+;105.0448:[C7H4O]+H+;117.0579:[C8H6N]+H+;118.0653:[C8H6N+H]+H+;119.05:[C8H5O+H]+H+;136.0759:[C8H10NO]+;137.0793:[C8H10NO]+H+;138.0816:[C8H10NO+H]+H+;154.0873:[C8H12NO2]+;155.0479:[C10H5NO]+ UHFFFAOYSA CTZGZVHXTTYHAK 99.78240641130613 65.0384_0.9;77.0381_1.0;89.0389_0.4;91.0546_999.0;92.0579_99.9;94.0667_1.0;105.0448_1.9;117.0579_4.5;118.0653_20.9;119.05_3.1;136.0759_899.1;137.0793_118.1;138.0816_5.9;154.0873_1.1;155.0479_0.4 15 25 285 285_CNP0231365 0.6427582106371447 0.5155359752145618 InChI=1S/C16H18N2O2/c1-9(2)8-11-14-13(16(20)17-11)15(19)10-6-4-5-7-12(10)18(14)3/h4-7,9,11H,8H2,1-3H3,(H,17,20) 1529.0;653.0;1396.0;1596.0;1058.0;1156.0;653.0;1213.0;1113.0;1013.0;753.0;2141.0;653.0;653.0;1920.0 2 65.0384:[c]([c][c])[c][c];77.0381:[c]1[c][c][c][c][c]1;89.0389:[c]1[c][c]c([c][c]1)[c];91.0546:[c]1[c][c]c([c][c]1)[c];92.0579:[c]1[c][c][c]c([c]1)[n];94.0667:[C]([C])([C])[C][C]N=[C];105.0448:[c]1[c][c]c([c][c]1)c=O;117.0579:[C]([C])([C])[C][C]1[c][c][C]=N1;118.0653:[C]([C])([C])[C][C]1[c][c][C]=N1;119.0687:[C]([C])([C])[C][C]1[c][c][C]=N1;136.0759:[C]([C])([C])[C][C]1[c][c]C(=N1)[O];136.1119:[C]([C])([C])[C][C][c]n([C])[c][c];137.0793:[C]([C])([C])[C][C]1[c][c]C(=N1)[O];138.0816:[C]([C])([C])[C][C]1[c][c]C(=N1)[O];154.0873:[C]([C])([C])[C][C]N=C([c]c=O)[O] 270.136827816 CNP0015598 C16H18N2O2 65.0384:[C5H4]+H+;77.0381:[C6H4]+H+;89.0389:[C7H4]+H+;91.0546:[C7H4+2H]+H+;92.0579:[C6H4N+H]+H+;94.0667:[C6H9N-H]+;105.0448:[C7H4O]+H+;117.0579:[C8H9N-2H]+;118.0653:[C8H9N-H]+;119.0687:[C8H9N]+;136.0759:[C8H11NO-H]+;136.1119:[C9H14N]+;137.0793:[C8H11NO]+;138.0816:[C8H11NO]+H+;154.0873:[C8H11NO2]+H+ UHFFFAOYSA GFNIDIDLPBJAJK 97.68273938054392 65.0384_0.9;77.0381_1.0;89.0389_0.4;91.0546_999.0;92.0579_99.9;94.0667_1.0;105.0448_1.9;117.0579_4.5;118.0653_20.9;119.0687_1.6;136.0759_899.1;136.1119_0.5;137.0793_118.1;138.0816_5.9;154.0873_1.1 15 25 285 285_CNP0015598 0.6378413593460563 0.5155359752145618 InChI=1S/C16H18N2O2/c1-4-9(2)13-14-12(16(20)17-13)15(19)10-7-5-6-8-11(10)18(14)3/h5-9,13H,4H2,1-3H3,(H,17,20) 1529.0;653.0;1396.0;1596.0;1058.0;1156.0;653.0;1213.0;1113.0;1013.0;753.0;2141.0;653.0;653.0;1920.0 2 65.0384:[c]([c][c])[c][c];77.0381:[c]1[c][c][c][c][c]1;89.0389:[c]1[c][c]c([c][c]1)[c];91.0546:[c]1[c][c]c([c][c]1)[c];92.0579:[c]1[c][c][c]c([c]1)[n];94.0667:[C]([C])[C]([C])[C]N=[C];105.0448:[c]1[c][c]c([c][c]1)c=O;117.0579:[C]([C])[C]([C])[C]1[c][c][C]=N1;118.0653:[C]([C])[C]([C])[C]1[c][c][C]=N1;119.0687:[C]([C])[C]([C])[C]1[c][c][C]=N1;136.0759:[C]([C])[C]([C])[C]1[c][c]C(=N1)[O];136.1119:[C]([C])[C]([C])[C][c]n([C])[c][c];137.0793:[C]([C])[C]([C])[C]1[c][c]C(=N1)[O];138.0816:[C]([C])[C]([C])[C]1[c][c]C(=N1)[O];154.0873:[C]([C])[C]([C])[C]N=C([c]c=O)[O] 270.136827816 CNP0186650 C16H18N2O2 65.0384:[C5H4]+H+;77.0381:[C6H4]+H+;89.0389:[C7H4]+H+;91.0546:[C7H4+2H]+H+;92.0579:[C6H4N+H]+H+;94.0667:[C6H9N-H]+;105.0448:[C7H4O]+H+;117.0579:[C8H9N-2H]+;118.0653:[C8H9N-H]+;119.0687:[C8H9N]+;136.0759:[C8H11NO-H]+;136.1119:[C9H14N]+;137.0793:[C8H11NO]+;138.0816:[C8H11NO]+H+;154.0873:[C8H11NO2]+H+ UHFFFAOYSA FLHQAMWKNPOTDV 97.68273938054392 65.0384_0.9;77.0381_1.0;89.0389_0.4;91.0546_999.0;92.0579_99.9;94.0667_1.0;105.0448_1.9;117.0579_4.5;118.0653_20.9;119.0687_1.6;136.0759_899.1;136.1119_0.5;137.0793_118.1;138.0816_5.9;154.0873_1.1 15 25 285 285_CNP0186650 0.6378413593460563 0.5079006804858649 InChI=1S/C16H18N2O2/c1-11(19)15-13(12-7-5-4-6-8-12)9-14(20)18(3)16(15,2)10-17/h4-8,13,15H,9H2,1-3H3 1224.0;348.0;796.0;696.0;796.0;2020.0;1396.0;1001.0;1977.0;1877.0;1001.0;753.0;653.0;1044.0 2 65.0384:[c]([c][c][c])[c];77.0381:[c]1[c][c][c][c][c]1;89.0389:[c]1[c][c][c]c([c]1)[C];91.0546:[c]1[c][c][c]c([c]1)[C];92.0579:[c]1[c][c][c]c([c]1)[C];93.07:[c]([c])c([c][c])[C][C];94.0667:[C]([C])[C][C]([C])C#N;95.0499:C([C])(C#N)([C])[N][C];105.0448:[c]([c])c([c])[C][C][C]=O;119.05:[c]([c])c([c][c])[C][C][C]=O;136.0759:C([C])([C]([C][C])[C]([C])C#N)=O;137.0793:C([C])([C]C([C])(C#N)[N][C])=O;138.0816:C([C])([C]C([C])(C#N)[N][C])=O;154.0873:C([C])([C][C]([C])N([C])C([C])=O)=O 270.136827816 CNP0062822 C16H18N2O2 65.0384:[C5H5]+;77.0381:[C6H5]+;89.0389:[C7H6-H]+;91.0546:[C7H6]+H+;92.0579:[C7H6+H]+H+;93.07:[C7H7+H]+H+;94.0667:[C6H7N]+H+;95.0499:[C5H7N2]+;105.0448:[C7H6O-H]+;119.05:[C8H7O]+;136.0759:[C8H10NO]+;137.0793:[C7H10N2O-H]+;138.0816:[C7H10N2O]+;154.0873:[C8H12NO2]+ UHFFFAOYSA WUTYHTAHLPCSRI 96.2360188005368 65.0384_0.9;77.0381_1.0;89.0389_0.4;91.0546_999.0;92.0579_99.9;93.07_6.4;94.0667_1.0;95.0499_2.4;105.0448_1.9;119.05_3.1;136.0759_899.1;137.0793_118.1;138.0816_5.9;154.0873_1.1 14 25 285 285_CNP0062822 0.6362333727394632 0.4608397967545483 InChI=1S/C16H18N2O2/c1-9(2)14-12-7-6-11(5-4-10(3)15(17)19)8-13(12)18-16(14)20/h4,6-8H,5H2,1-3H3,(H2,17,19)(H,18,20) 1321.0;1101.0;1001.0;1101.0;1201.0;1572.0;1672.0;1837.0;2342.0;1573.0;1584.0;2037.0;1584.0;1224.0;1224.0;1324.0;1465.0;896.0 2 65.0384:C([C])([C])=[C][C];77.0381:[c]1[c][c][c][c][c]1;89.0389:[c]1[c]c([C])[c][c][c]1;91.0546:[c]1[c]c([C])[c][c][c]1;92.0579:[c]1[c]c([C])[c][c][c]1;93.07:[C]([C]=[C][C])c([c])[c];94.0667:[C]([C]=[C][C])c([c])[c];95.0499:[C]([C]=C([C])[C][O])[c];105.0448:C([C])([C])=C([c][c])[C][O];117.0579:[C]([C])c1[c][c][c]c([c]1)[N];118.0653:[C]([C]=C([C])[C]=[N])c([c])[c];119.05:[C]([C]=C([C])[C][O])c([c])[c];119.0687:[C]([C]=C([C])[C]=[N])c([c])[c];136.0759:[C]([C]=C([C])C(=[N])[O])c([c])[c];137.0793:[C]([C]=C([C])C(=[N])[O])c([c])[c];138.0816:[C]([C]=C([C])C(=[N])[O])c([c])[c];154.0873:[C]([C])c1[c][c]c([c][c]1)[C]=C([C])[C];155.0479:[c]1[c][c][c]c2c1C(=[C][C])C(=N2)[O] 270.136827816 CNP0293204 C16H18N2O2 65.0384:[C5H4]+H+;77.0381:[C6H3+H]+H+;89.0389:[C7H5]+;91.0546:[C7H5+H]+H+;92.0579:[C7H5+2H]+H+;93.07:[C7H8]+H+;94.0667:[C7H8+H]+H+;95.0499:[C6H7O]+;105.0448:[C7H7O-2H]+;117.0579:[C8H6N]+H+;118.0653:[C8H8N]+;119.05:[C8H9O-2H]+;119.0687:[C8H8N]+H+;136.0759:[C8H10NO]+;137.0793:[C8H10NO]+H+;138.0816:[C8H10NO+H]+H+;154.0873:[C12H12-2H]+;155.0479:[C10H7NO-2H]+ UHFFFAOYSA FKJXQOXGZPRGQS 87.31901540687252 65.0384_0.9;77.0381_1.0;89.0389_0.4;91.0546_999.0;92.0579_99.9;93.07_6.4;94.0667_1.0;95.0499_2.4;105.0448_1.9;117.0579_4.5;118.0653_20.9;119.05_3.1;119.0687_1.6;136.0759_899.1;137.0793_118.1;138.0816_5.9;154.0873_1.1;155.0479_0.4 18 25 285 285_CNP0293204 0.596883043169745 0.4569683732934541 InChI=1S/C16H18N2O2/c1-18-8-16(20,9-19)6-12-11-3-2-4-13-15(11)10(7-17-13)5-14(12)18/h2-4,6-7,14,17,19-20H,5,8-9H2,1H3 2020.0;1920.0;958.0;1158.0;1672.0;1492.0;1978.0;796.0;1877.0;1977.0;1977.0;1156.0;1056.0;1056.0;796.0 2 65.0384:[c]([c])[c][C]=[C];77.0381:[c]([c][c])[c][C]=[C];89.0389:[C]([C][N])([C][O])[O];91.0546:[C]([C][N])([C][O])[O];92.0579:[c]([c])c1[c][c][c]n1;94.0667:[C](=[C])[C]([C])N([C])[C];95.0499:[c]([C][C][N][C])[c][n];117.0579:[c]1[c][c]c2c([c][c]n2)[c]1;118.0653:[c]([c])c1[c]c([C][C])[c]n1;119.05:c1([C][C][N][C])[c]n[c][c]1;119.0687:[c]([c])c1[c]c([C][C])[c]n1;136.0759:[C]1=[C]C([C]N([C])[C]1[C])([C])[O];137.0793:[C]1=[C]C([C]N([C])[C]1[C])([C])[O];138.0816:[C]1=[C]C([C]N([C])[C]1[C])([C])[O];154.0873:[C]1=[C]C([C]N([C])[C]1[C])([C][O])[O] 270.136827816 CNP0331035 C16H18N2O2 65.0384:[C5H3+H]+H+;77.0381:[C6H4]+H+;89.0389:[C3H6NO2]+H+;91.0546:[C3H6NO2+2H]+H+;92.0579:[C6H4N+H]+H+;94.0667:[C6H9N-H]+;95.0499:[C5H8N2-H]+;117.0579:[C8H5N+H]+H+;118.0653:[C8H7N]+H+;119.05:[C7H8N2-H]+;119.0687:[C8H7N+H]+H+;136.0759:[C8H11NO-H]+;137.0793:[C8H11NO]+;138.0816:[C8H11NO]+H+;154.0873:[C8H13NO2-H]+ UHFFFAOYSA KCHBNRCSCHMJFD 86.58546572816311 65.0384_0.9;77.0381_1.0;89.0389_0.4;91.0546_999.0;92.0579_99.9;94.0667_1.0;95.0499_2.4;117.0579_4.5;118.0653_20.9;119.05_3.1;119.0687_1.6;136.0759_899.1;137.0793_118.1;138.0816_5.9;154.0873_1.1 15 25 285 285_CNP0331035 0.5948979316048593 0.4476163356812395 InChI=1S/C16H18N2O2/c1-10-2-5-14-13(8-10)17-15(20-14)12-6-7-18(9-12)16(19)11-3-4-11/h2,5,8,11-12H,3-4,6-7,9H2,1H3 1324.0;1804.0;1456.0;1356.0;1456.0;1496.0;1661.0;1456.0;1834.0;1934.0;1574.0;2034.0;1934.0;2199.0;448.0;348.0;2152.0 2 65.0384:[c][c]c([C])[c];77.0381:[c]1[c][c][c][c][c]1;89.0389:[c]1[c]c([C])[c][c][c]1;91.0546:[c]1[c]c([C])[c][c][c]1;92.0579:[c]1[c]c([C])[c][c][c]1;94.0667:[C]1[C][C]1[C][N][C][C];95.0499:[C]1[C][C]([C][N]1)[c][n];105.0448:[c]1[c]c([C])[c][c]c1o;117.0579:[c]1[c]c([C])[c]c([c]1)n[c];118.0653:[c]1[c]c([C])[c]c([c]1)n[c];119.05:[c]1[c]c([C])[c][c]c1o[c];119.0687:[c]1[c]c([C])[c]c([c]1)n[c];136.0759:[C][C][C]([C])c1n[c]c([c])o1;136.1119:[C]1[C][C]1[C]N2[C][C][C]([C]2)[c];137.0793:[C]1[C][C]1C(N2[C][C][C][C]2)=O;138.0816:[C]1[C][C]1C(N2[C][C][C][C]2)=O;154.0873:[C]1[C][C]([C]N1C([C][C])=O)[c]o 270.136827816 CNP0067106 C16H18N2O2 65.0384:[C5H6-H]+;77.0381:[C6H3+H]+H+;89.0389:[C7H6-H]+;91.0546:[C7H6]+H+;92.0579:[C7H6+H]+H+;94.0667:[C6H9N-H]+;95.0499:[C5H7N2]+;105.0448:[C7H6O-H]+;117.0579:[C8H6N]+H+;118.0653:[C8H6N+H]+H+;119.05:[C8H6O]+H+;119.0687:[C8H6N+2H]+H+;136.0759:[C8H8NO+H]+H+;136.1119:[C9H12N+H]+H+;137.0793:[C8H12NO-H]+;138.0816:[C8H12NO]+;154.0873:[C8H10NO2+H]+H+ UHFFFAOYSA GMZQVPLCAUSCDG 84.81346009388939 65.0384_0.9;77.0381_1.0;89.0389_0.4;91.0546_999.0;92.0579_99.9;94.0667_1.0;95.0499_2.4;105.0448_1.9;117.0579_4.5;118.0653_20.9;119.05_3.1;119.0687_1.6;136.0759_899.1;136.1119_0.5;137.0793_118.1;138.0816_5.9;154.0873_1.1 17 25 285 285_CNP0067106 0.5885866454905991 0.4404015691698265 InChI=1S/C16H18N2O2/c1-10-5-6-11-3-2-4-13-15(11)12(9-18-13)7-14(16(19)20)17-8-10/h2-5,9,14,17-18H,6-8H2,1H3,(H,19,20) 1672.0;2184.0;753.0;1672.0;1572.0;1572.0;1144.0;796.0;2020.0;2120.0;1156.0;2241.0;1056.0;1056.0;796.0 2 65.0384:[C]([C]=[C][C])[c];77.0381:[c]([c][c])c([C])[c];89.0389:[C]([C])(C(=O)[O])[N];91.0546:[c]([c])[c][C][C]=[C][C];92.0579:[c]([c])[c][C][C]=[C][C];93.07:[c]([c])[c][C][C]=[C][C];94.0667:C([C])(=[C])[C][N][C][C];117.0579:[c]1[c][c]c2c([c]1)[c][c]n2;118.0653:c([c])([C])c1[c][c]nc1[c];119.0687:c([c])([C])c1[c][c]nc1[c];136.0759:[C][C]=C([C])[C][N][C]([C])[C]=O;136.1119:[c]([c][c])[c][C][C]=C([C])[C][N];137.0793:[C][C]=C([C])[C][N][C]([C])[C]=O;138.0816:[C][C]=C([C])[C][N][C]([C])[C]=O;154.0873:[C][C]=C([C])[C][N][C]([C])C(=O)[O] 270.136827816 CNP0102506 C16H18N2O2 65.0384:[C5H6-H]+;77.0381:[C6H5]+;89.0389:[C3H5NO2+H]+H+;91.0546:[C7H8-H]+;92.0579:[C7H8]+;93.07:[C7H8]+H+;94.0667:[C6H9N-H]+;117.0579:[C8H5N+H]+H+;118.0653:[C8H6N+H]+H+;119.0687:[C8H6N+2H]+H+;136.0759:[C8H11NO-H]+;136.1119:[C9H12N+H]+H+;137.0793:[C8H11NO]+;138.0816:[C8H11NO]+H+;154.0873:[C8H13NO2-H]+ UHFFFAOYSA JAZBQHGEZYJNSW 83.44642037074976 65.0384_0.9;77.0381_1.0;89.0389_0.4;91.0546_999.0;92.0579_99.9;93.07_6.4;94.0667_1.0;117.0579_4.5;118.0653_20.9;119.0687_1.6;136.0759_899.1;136.1119_0.5;137.0793_118.1;138.0816_5.9;154.0873_1.1 15 25 285 285_CNP0102506 0.5843834581273902 0.4275225174654437 InChI=1S/C16H18N2O2/c1-9(2)6-13-11-4-3-5-12-15(11)10(8-17-12)7-14(18-13)16(19)20/h3-6,8,13-14,17-18H,7H2,1-2H3,(H,19,20) 2284.0;2285.0;753.0;2241.0;1672.0;2141.0;1144.0;796.0;2020.0;2120.0;1156.0;2241.0;1056.0;1056.0;796.0 2 65.0384:[c]([c][c])[c][c];77.0381:[c]([c])[c][c][c][c];89.0389:[C]([C])(C(=O)[O])[N];91.0546:C([C])([C])=[C][C][c][c];92.0579:[c]([c])c1[c][c][c]n1;93.07:C([C])([C])=[C][C][c][c];94.0667:C([C])([C])=[C][C][N][C];117.0579:[c]1[c][c]c2c([c][c]n2)[c]1;118.0653:c1([C])[c]nc([c])c1[c][c];119.0687:c1([C])[c]nc([c])c1[c][c];136.0759:C([C])([C])=[C][C][N][C]([C])[C]=O;136.1119:[c]([c][c])[c][C]([C]=C([C])[C])[N];137.0793:C([C])([C])=[C][C][N][C]([C])[C]=O;138.0816:C([C])([C])=[C][C][N][C]([C])[C]=O;154.0873:C([C])([C])=[C][C][N][C]([C])C(=O)[O] 270.136827816 CNP0185866 C16H18N2O2 65.0384:[C5H3+H]+H+;77.0381:[C6H3+H]+H+;89.0389:[C3H5NO2+H]+H+;91.0546:[C7H8-H]+;92.0579:[C6H4N+H]+H+;93.07:[C7H9]+;94.0667:[C6H9N-H]+;117.0579:[C8H5N+H]+H+;118.0653:[C8H6N+H]+H+;119.0687:[C8H6N+2H]+H+;136.0759:[C8H11NO-H]+;136.1119:[C9H12N+H]+H+;137.0793:[C8H11NO]+;138.0816:[C8H11NO]+H+;154.0873:[C8H13NO2-H]+ UHFFFAOYSA VZMAHZAQMKNJIG 81.0061230654372 65.0384_0.9;77.0381_1.0;89.0389_0.4;91.0546_999.0;92.0579_99.9;93.07_6.4;94.0667_1.0;117.0579_4.5;118.0653_20.9;119.0687_1.6;136.0759_899.1;136.1119_0.5;137.0793_118.1;138.0816_5.9;154.0873_1.1 15 25 285 285_CNP0185866 0.5737914417844256 0.4185875419028668 InChI=1S/C16H18N2O2/c1-2-6-11-13(19)9-8-12-15(11)16(20)18-10-5-3-4-7-14(18)17-12/h2,8-9,19H,1,3-7,10H2 1584.0;1584.0;1684.0;1584.0;1684.0;1784.0;1877.0;1224.0;1001.0;2185.0;2185.0;1265.0;1977.0;1877.0;1934.0;753.0;653.0;1378.0 2 65.0384:[C](=[C])[C][c][c];77.0381:[C](=[C])[C][c][c][c];89.0389:[C](=[C])[C][c][c][c][c];91.0546:[C](=[C])[C][c][c][c][c];92.0579:[C](=[C])[C][c][c][c][c];93.07:[C](=[C])[C][c][c][c][c];94.0667:[C]([C])[C][c]n[c][c];95.0499:[C](=[C])[C][c]c([c])[O];105.0448:[c]1[c][c][c]c([C])c1[O];117.0579:[C](=[C])[C][c][c]c([c][c])[n];118.0653:[C](=[C])[C][c][c]c([c][c])[n];119.05:[C]([C])c1c([c][c][c][c]1)[O];119.0687:[C]([C][C])[C][c]n[c][c][c];136.0759:[C](=[C])[C][c][c]c(n[C][C])=O;136.1119:[C]([C][C][C])[C][c]n[c][c][c];137.0793:[C]1[C][C][C]n(c([C]1)[n])c=O;138.0816:[C]1[C][C][C]n(c([C]1)[n])c=O;155.0479:[C](=[C])[C]c1[c][c][c]c(c1c=O)[n] 270.136827816 CNP0387555 C16H18N2O2 65.0384:[C5H4]+H+;77.0381:[C6H5]+;89.0389:[C7H6-H]+;91.0546:[C7H6]+H+;92.0579:[C7H6+H]+H+;93.07:[C7H6+2H]+H+;94.0667:[C6H7N]+H+;95.0499:[C6H7O]+;105.0448:[C7H5O]+;117.0579:[C8H7N]+;118.0653:[C8H7N]+H+;119.05:[C8H6O]+H+;119.0687:[C8H10N-H]+;136.0759:[C8H9NO]+H+;136.1119:[C9H12N+H]+H+;137.0793:[C7H10N2O-H]+;138.0816:[C7H10N2O]+;155.0479:[C10H6NO-H]+ UHFFFAOYSA NYOGAOMLDBVPKF 79.31314152542444 65.0384_0.9;77.0381_1.0;89.0389_0.4;91.0546_999.0;92.0579_99.9;93.07_6.4;94.0667_1.0;95.0499_2.4;105.0448_1.9;117.0579_4.5;118.0653_20.9;119.05_3.1;119.0687_1.6;136.0759_899.1;136.1119_0.5;137.0793_118.1;138.0816_5.9;155.0479_0.4 18 25 285 285_CNP0387555 0.5651363315108505 0.3547551099017766 InChI=1S/C13H22N2O2S/c1-3-7-18(16,17)14-9-13-8-12-5-6-15(13)10-11(12)4-2/h2,11-14H,3,5-10H2,1H3 1044.0;1549.0;1375.0;448.0;1506.0;1101.0;1001.0;1001.0;1158.0;970.0;1058.0 2 65.0384:C(#[C])[C][C][C];77.0381:C(#[C])[C]([C])[C][C];91.0546:C(#[C])[C]([C])[C][C][C];92.0579:C(#[C])[C]([C])[C]([C])[C];93.07:C(#[C])[C]([C])[C]([C])[C];94.0667:C(#[C])[C]([C])[C]([C])[C];118.0653:C(#[C])[C]1[C][N][C]([C][C]1)[C];119.05:[C]([C])[C]S([N][C])=O;119.0687:C(#[C])[C]1[C][N][C]([C][C]1)[C];136.0759:[C]([C])[C]S([N][C][C])=O;136.1119:C(#[C])[C]1[C]N2[C][C][C]1[C][C]2 270.140198944 CNP0150378 C13H22N2O2S 65.0384:[C5H5]+;77.0381:[C6H7-2H]+;91.0546:[C7H9-2H]+;92.0579:[C7H9-H]+;93.07:[C7H9]+;94.0667:[C7H9]+H+;118.0653:[C8H10N-2H]+;119.05:[C4H10NOS-H]+;119.0687:[C8H10N-H]+;136.0759:[C5H11NOS+2H]+H+;136.1119:[C9H12N+H]+H+ UHFFFAOYSA IBDUPQKKOYRKLK 67.21829825751536 65.0384_0.9;77.0381_1.0;91.0546_999.0;92.0579_99.9;93.07_6.4;94.0667_1.0;118.0653_20.9;119.05_3.1;119.0687_1.6;136.0759_899.1;136.1119_0.5 11 25 285 285_CNP0150378 0.5263743422395712 0.3508762397411584 InChI=1S/C16H18N2O2/c1-18-7-10(8-19)16(20)15-11-3-2-4-12-14(11)9(6-17-12)5-13(15)18/h2-4,6,13,15,17,19-20H,5,7-8H2,1H3 1920.0;2285.0;1921.0;1672.0;2021.0;1978.0;796.0;1877.0;1977.0;1977.0;1156.0;1056.0;1056.0;796.0 2 65.0384:[c]([c][c])[c][C];77.0381:[c]([c])[c][c][c][c];89.0389:[c]1[c][c][c][c]c1[C];92.0579:[c]([c])c1[c][c][c]n1;94.0667:[c]([C][C]N([C])[C])[c];95.0499:[c]([C][C][N][C])[c][n];117.0579:[c]1[c][c]c2c([c][c]n2)[c]1;118.0653:[c]([c])c1[c]c([C][C])[c]n1;119.05:c1([C][C][N][C])[c]n[c][c]1;119.0687:[c]([c])c1[c]c([C][C])[c]n1;136.0759:C=1([C]N([C])[C]([C])[C]C1[O])[C];137.0793:C=1([C]N([C])[C]([C])[C]C1[O])[C];138.0816:C=1([C]N([C])[C]([C])[C]C1[O])[C];154.0873:C=1([C]N([C])[C]([C])[C]C1[O])[C][O] 270.136827816 CNP0206306 C16H18N2O2 65.0384:[C5H4]+H+;77.0381:[C6H3+H]+H+;89.0389:[C7H4]+H+;92.0579:[C6H4N+H]+H+;94.0667:[C6H9N-H]+;95.0499:[C5H8N2-H]+;117.0579:[C8H5N+H]+H+;118.0653:[C8H7N]+H+;119.05:[C7H8N2-H]+;119.0687:[C8H7N+H]+H+;136.0759:[C8H11NO-H]+;137.0793:[C8H11NO]+;138.0816:[C8H11NO]+H+;154.0873:[C8H13NO2-H]+ UHFFFAOYSA VKTQBNRQJYBKMU 66.4833375928732 65.0384_0.9;77.0381_1.0;89.0389_0.4;92.0579_99.9;94.0667_1.0;95.0499_2.4;117.0579_4.5;118.0653_20.9;119.05_3.1;119.0687_1.6;136.0759_899.1;137.0793_118.1;138.0816_5.9;154.0873_1.1 14 25 285 285_CNP0206306 0.5155397752585602 0.3470092759624706 InChI=1S/C16H18N2O2/c1-9(16(19)20)6-12-11-4-3-5-13-15(11)10(8-18-13)7-14(12)17-2/h3-6,8,12,14,17-18H,7H2,1-2H3,(H,19,20) 2284.0;2285.0;1156.0;1056.0;1672.0;1056.0;796.0;1144.0;796.0;2020.0;2384.0;2120.0 2 65.0384:[c]([c][c])[c][c];77.0381:[c]([c])[c][c][c][c];92.0579:[c]([c])c1[c][c][c]n1;94.0667:[C]([C])=[C][C][C][N][C];117.0579:[c]1[c][c]c2c([c][c]n2)[c]1;118.0653:c1([C])[c]nc([c])c1[c][c];119.05:c1([C][C][N][C])[c]n[c][c]1;119.0687:c1([C])[c]nc([c])c1[c][c];136.0759:C([C])(=[C][C][C]([C])[N][C])[C]=O;137.0793:C([C])(=[C][C][C]([C])[N][C])[C]=O;138.0816:C([C])(=[C][C][C]([C])[N][C])[C]=O;154.0873:C([C])(=[C][C][C]([C])[N][C])C(=O)[O] 270.136827816 CNP0319969 C16H18N2O2 65.0384:[C5H3+H]+H+;77.0381:[C6H3+H]+H+;92.0579:[C6H4N+H]+H+;94.0667:[C6H9N-H]+;117.0579:[C8H5N+H]+H+;118.0653:[C8H6N+H]+H+;119.05:[C7H9N2-2H]+;119.0687:[C8H6N+2H]+H+;136.0759:[C8H11NO-H]+;137.0793:[C8H11NO]+;138.0816:[C8H11NO]+H+;154.0873:[C8H13NO2-H]+ UHFFFAOYSA TZLYAPAOEFQZDW 65.75063292598676 65.0384_0.9;77.0381_1.0;92.0579_99.9;94.0667_1.0;117.0579_4.5;118.0653_20.9;119.05_3.1;119.0687_1.6;136.0759_899.1;137.0793_118.1;138.0816_5.9;154.0873_1.1 12 25 285 285_CNP0319969 0.5151975187999163 0.3344671244883882 InChI=1S/C16H18N2O2/c1-10(20)11-5-6-14-13(9-11)12-3-2-4-15(16(12)18-14)17-7-8-19/h5-6,9,18-19H,2-4,7-8H2,1H3 1967.0;1673.0;1530.0;1156.0;1224.0;1673.0;1244.0;1685.0;1225.0;1585.0;1325.0;1225.0;1225.0;1144.0 2 65.0384:[C]([C])c([c])[c];77.0381:[c]1[c][c][c][c][c]1;92.0579:[C]1[C][C]C([c][c]1)=[N];94.0667:[C][C][C][C]=N[C][C];95.0499:[c][c]c([c])C([C])=O;105.0448:[c]1[c]c([c][c][c]1)[C]=O;117.0579:[c]1[c][c][c]c2[c][c]nc12;118.0653:[C]1[C][C]C([c][c]1)=N[C][C];119.05:[c]1[c]c([c][c][c]1)C([C])=O;119.0687:[C]1[C][C]C([c][c]1)=N[C][C];136.0759:[C]1[C][C]C([c][c]1)=N[C][C][O];137.0793:[C]1[C][C]C([c][c]1)=N[C][C][O];138.0816:[C]1[C][C]C([c][c]1)=N[C][C][O];155.0479:[c]1[c]c([c]c2c([C])[c]nc12)[C]=O 270.136827816 CNP0421655 C16H18N2O2 65.0384:[C5H5]+;77.0381:[C6H3+H]+H+;92.0579:[C6H6N]+;94.0667:[C6H9N-H]+;95.0499:[C6H6O]+H+;105.0448:[C7H3O+H]+H+;117.0579:[C8H4N+2H]+H+;118.0653:[C8H9N-H]+;119.05:[C8H6O]+H+;119.0687:[C8H9N]+;136.0759:[C8H11NO-H]+;137.0793:[C8H11NO]+;138.0816:[C8H11NO]+H+;155.0479:[C10H6NO-H]+ UHFFFAOYSA SJTJDHQDMQISHL 63.37417081157428 65.0384_0.9;77.0381_1.0;92.0579_99.9;94.0667_1.0;95.0499_2.4;105.0448_1.9;117.0579_4.5;118.0653_20.9;119.05_3.1;119.0687_1.6;136.0759_899.1;137.0793_118.1;138.0816_5.9;155.0479_0.4 14 25 285 285_CNP0421655 0.5069165192724446 0.3254404115927284 InChI=1S/C15H23ClO2/c1-14(2)12-5-4-10(6-7-17)8-15(12,3)9-11(18)13(14)16/h6-7,11-13,18H,4-5,8-9H2,1-3H3 1244.0;796.0;1508.0;1408.0;1392.0;1308.0;796.0;1256.0;1056.0;1156.0;1244.0;1256.0 2 65.0384:[C][C]C(=[C])[C];92.0579:[C]1[C][C][C][C]([C])[C]1;93.07:[C]1[C][C][C][C]([C])[C]1;94.0667:[C]1[C][C][C][C]([C])[C]1;95.0499:[C][C]C(=[C][C]=O)[C];105.0448:[C]([C])([C]([C])[C])Cl;117.0579:[C]([C])[C]([C]([C])[C])Cl;118.0653:[C]([C])[C]([C]([C])[C])Cl;119.05:[C]1[C]C(=[C][C]=O)[C][C][C]1;119.0687:[C]([C])[C]([C]([C])[C])Cl;136.0759:[C]([C])([C]([C]([C])[C])Cl)[O];154.0873:[C]([C]=C([C])[C][C]([C])[C][C][O])=O 270.138657656 CNP0283565 C15H23ClO2 65.0384:[C5H7-2H]+;92.0579:[C7H10-2H]+;93.07:[C7H10-H]+;94.0667:[C7H10]+;95.0499:[C6H8O-H]+;105.0448:[C5H7Cl+2H]+H+;117.0579:[C6H9Cl]+H+;118.0653:[C6H9Cl+H]+H+;119.05:[C8H9O-2H]+;119.0687:[C6H9Cl+2H]+H+;136.0759:[C6H11ClO+H]+H+;154.0873:[C9H13O2]+H+ UHFFFAOYSA HWPNRSYBULQAQB 61.66380706269575 65.0384_0.9;92.0579_99.9;93.07_6.4;94.0667_1.0;95.0499_2.4;105.0448_1.9;117.0579_4.5;118.0653_20.9;119.05_3.1;119.0687_1.6;136.0759_899.1;154.0873_1.1 12 25 285 285_CNP0283565 0.4911752692080484 0.3203407015515059 InChI=1S/C15H23ClO2/c1-10-6-13(17)7-11-4-5-12(8-14(10,11)2)15(3,18)9-16/h7,10,12,18H,4-6,8-9H2,1-3H3 1492.0;796.0;1508.0;1408.0;1308.0;1044.0;1244.0;1056.0;1156.0;1244.0;1256.0 2 65.0384:[C](=[C])[C]([C])[C];92.0579:[C]1[C][C][C]([C])[C][C]1;93.07:[C]1[C][C][C]([C])[C][C]1;94.0667:[C]1[C][C][C]([C])[C][C]1;95.0499:[C][C][C]=[C]C([C])=O;105.0448:[C]1[C]C([C]=[C][C]1[C])=O;117.0579:[C]([C])([C])[C]([C])[C]Cl;118.0653:[C]([C])([C])[C]([C])[C]Cl;119.05:[C]1[C]C([C]=[C]C1([C])[C])=O;119.0687:[C]([C])([C])[C]([C])[C]Cl;136.0759:[C]([C])([C])C([C])([C]Cl)[O] 270.138657656 CNP0232374 C15H23ClO2 65.0384:[C5H6-H]+;92.0579:[C7H10-2H]+;93.07:[C7H10-H]+;94.0667:[C7H10]+;95.0499:[C6H7O]+;105.0448:[C7H7O-2H]+;117.0579:[C6H9Cl]+H+;118.0653:[C6H9Cl+H]+H+;119.05:[C8H9O-2H]+;119.0687:[C6H9Cl+2H]+H+;136.0759:[C6H11ClO+H]+H+ UHFFFAOYSA KPYHTUZITCDCFL 60.69752406631368 65.0384_0.9;92.0579_99.9;93.07_6.4;94.0667_1.0;95.0499_2.4;105.0448_1.9;117.0579_4.5;118.0653_20.9;119.05_3.1;119.0687_1.6;136.0759_899.1 11 25 285 285_CNP0232374 0.48904918919718054 0.3160966374603283 InChI=1S/C15H23ClO2/c1-10-7-11(17)8-13(2,3)15(10)6-5-14(4,18)12(16)9-15/h7,12,18H,5-6,8-9H2,1-4H3 1539.0;796.0;1592.0;1492.0;1392.0;1256.0;1056.0;1156.0;1244.0;1256.0 2 65.0384:[C]([C])=[C][C][C];92.0579:C([C])(=[C])[C][C]([C])[C];93.07:C([C])(=[C])[C][C]([C])[C];94.0667:C([C])(=[C])[C][C]([C])[C];105.0448:[C]([C])([C]([C])[C])Cl;117.0579:[C][C][C]([C])[C]([C])Cl;118.0653:[C][C][C]([C])[C]([C])Cl;119.05:[C]1=[C]C([C]C([C])([C])[C]1)=O;119.0687:[C][C][C]([C])[C]([C])Cl;136.0759:[C][C]C([C])([C]([C])Cl)[O] 270.138657656 CNP0205226 C15H23ClO2 65.0384:[C5H6-H]+;92.0579:[C7H10-2H]+;93.07:[C7H10-H]+;94.0667:[C7H10]+;105.0448:[C5H7Cl+2H]+H+;117.0579:[C6H9Cl]+H+;118.0653:[C6H9Cl+H]+H+;119.05:[C8H9O-2H]+;119.0687:[C6H9Cl+2H]+H+;136.0759:[C6H11ClO+H]+H+ UHFFFAOYSA FFJGHAJGNCTETN 59.89336717627262 65.0384_0.9;92.0579_99.9;93.07_6.4;94.0667_1.0;105.0448_1.9;117.0579_4.5;118.0653_20.9;119.05_3.1;119.0687_1.6;136.0759_899.1 10 25 285 285_CNP0205226 0.4855511395517713 0.2952255524795352 InChI=1S/C16H18N2O2/c1-16-7-5-14(19)18(16)8-6-11-12-9-10(20-2)3-4-13(12)17-15(11)16/h3-4,9,17H,5-8H2,1-2H3 2141.0;1785.0;1785.0;1539.0;1835.0;1325.0;1877.0;1877.0;2185.0;1977.0;1673.0;2168.0;1773.0;2121.0 2 65.0384:[C][C][c][c][c];77.0381:[c]1[c][c][c][c][c]1;92.0579:[c]1[c][c][c][c]c1[n];94.0667:[C]1[C][C]N([C])[C]1[C];95.0499:[C]([C][C]=O)[C]([C])[c];105.0448:[c]1[c]c([c][c][c]1)O[C];117.0579:[C][C]c1c([c])c([c])n[c]1;118.0653:[C][C]c1c([c])c([c])n[c]1;119.05:c([c])([c]c([c])[c][c])O[C];119.0687:[C][C]c1c([c])c([c])n[c]1;136.0759:[C]1[C]C(N2[C][C][c][c][C]12)=O;136.1119:[C]1[C][C]N2[C][C][c][c]C12[C];137.0793:[C]1[C]C(N2[C][C][c][c][C]12)=O;138.0816:[C]1[C]C(N([C])C1([C])[c][c])=O 270.136827816 CNP0371253 C16H18N2O2 65.0384:[C5H5]+;77.0381:[C6H2+2H]+H+;92.0579:[C6H3N+2H]+H+;94.0667:[C6H9N-H]+;95.0499:[C6H7O]+;105.0448:[C7H6O-H]+;117.0579:[C8H7N]+;118.0653:[C8H7N]+H+;119.05:[C8H6O]+H+;119.0687:[C8H7N+H]+H+;136.0759:[C8H8NO+H]+H+;136.1119:[C9H11N+2H]+H+;137.0793:[C8H8NO+2H]+H+;138.0816:[C8H9NO+2H]+H+ UHFFFAOYSA WOQZEKGBHYBBOH 55.93875517481241 65.0384_0.9;77.0381_1.0;92.0579_99.9;94.0667_1.0;95.0499_2.4;105.0448_1.9;117.0579_4.5;118.0653_20.9;119.05_3.1;119.0687_1.6;136.0759_899.1;136.1119_0.5;137.0793_118.1;138.0816_5.9 14 25 285 285_CNP0371253 0.4733304725472956 0.284418357184918 InChI=1S/C16H18N2O2/c1-20-11-4-5-14-12(8-11)13-9-18(7-6-15(13)17-14)16(19)10-2-3-10/h4-5,8,10,17H,2-3,6-7,9H2,1H3 1935.0;1785.0;1785.0;1496.0;1530.0;1325.0;1877.0;1834.0;1529.0;1529.0;1921.0;2168.0;1920.0;1878.0 2 65.0384:[C][C][c][c][C];77.0381:[c]1[c][c][c][c][c]1;92.0579:[c]1[c][c][c][c]c1[n];94.0667:[C]1[C][C]1[C][N][C][C];95.0499:[C]1[C]c([c][C][N]1)[n];105.0448:[c]1[c]c([c][c][c]1)O[C];117.0579:[C][C]c1[c]c([c])c([c])n1;118.0653:[C][C]c1c([C])[c]c([c])n1;119.05:[C]1[C]c2c([C][N]1)[c][c]n2;119.0687:[C]1[C]c2c([C][N]1)[c][c]n2;136.0759:[C]1[C][c][c][C]N1C([C][C])=O;136.1119:[C]1[C][C]1[C]N2[C][C][c][c][C]2;137.0793:[C]([C])N([C][c])C([C]([C])[C])=O;138.0816:[C]([C][c][n])[N]C([C]([C])[C])=O 270.136827816 CNP0363359 C16H18N2O2 65.0384:[C5H6-H]+;77.0381:[C6H2+2H]+H+;92.0579:[C6H3N+2H]+H+;94.0667:[C6H9N-H]+;95.0499:[C5H7N2]+;105.0448:[C7H6O-H]+;117.0579:[C8H7N]+;118.0653:[C8H8N]+;119.05:[C7H7N2]+;119.0687:[C7H7N2]+;136.0759:[C8H9NO]+H+;136.1119:[C9H11N+2H]+H+;137.0793:[C8H11NO]+;138.0816:[C7H10N2O]+ UHFFFAOYSA ICGSATSNGRKITG 53.89102913404607 65.0384_0.9;77.0381_1.0;92.0579_99.9;94.0667_1.0;95.0499_2.4;105.0448_1.9;117.0579_4.5;118.0653_20.9;119.05_3.1;119.0687_1.6;136.0759_899.1;136.1119_0.5;137.0793_118.1;138.0816_5.9 14 25 285 285_CNP0363359 0.4678880145582449 0.2668628607558281 InChI=1S/C16H18N2O2/c1-9(18-15(20)11-6-4-5-7-17-11)13-12(19)8-10-14(13)16(10,2)3/h4-7,10,14H,8H2,1-3H3,(H,18,20) 1244.0;1938.0;1309.0;1936.0;2036.0;1508.0;1408.0;1308.0;1044.0;765.0;1509.0 2 65.0384:[C]1([C])[C][C]1[C];92.0579:[C]1([C])[C]([C])C1([C])[C];93.07:[C]1([C])[C]([C])C1([C])[C];94.0667:[C]1([C])[C]([C])C1([C])[C];95.0499:[C]1([C][C]=O)[C][C]1[C];105.0448:[c]1[c][c]c([C]=[N])n[c]1;119.0687:C([C])(=[C][C]1[C]C1([C])[C])[N];136.0759:[c]([c][c][c]C(=N[C][C])[O])[c];136.1119:C([C])(=[C][C]1[C]([C])C1([C])[C])[N];137.0793:[c]([c])nc([c])C(=N[C][C])[O];138.0816:[c]([c])nc([c])C(=N[C][C])[O] 270.136827816 CNP0369410 C16H18N2O2 65.0384:[C5H7-2H]+;92.0579:[C7H10-2H]+;93.07:[C7H10-H]+;94.0667:[C7H10]+;95.0499:[C6H7O]+;105.0448:[C6H3N2+H]+H+;119.0687:[C8H11N-2H]+;136.0759:[C8H8NO+H]+H+;136.1119:[C9H13N]+H+;137.0793:[C7H7N2O+H]+H+;138.0816:[C7H7N2O+2H]+H+ UHFFFAOYSA QJFDSRNMUUFUIQ 50.56464830938073 65.0384_0.9;92.0579_99.9;93.07_6.4;94.0667_1.0;95.0499_2.4;105.0448_1.9;119.0687_1.6;136.0759_899.1;136.1119_0.5;137.0793_118.1;138.0816_5.9 11 25 285 285_CNP0369410 0.4550937570397147 0.2518183191891182 InChI=1S/C21H18/c1-4-10-18(11-5-1)16-21(20-14-8-3-9-15-20)17-19-12-6-2-7-13-19/h1-16H,17H2 1224.0;348.0;712.0;348.0;348.0;448.0;1572.0 2 65.0384:[c]([c][c][c])[c];77.0381:[c]1[c][c][c][c][c]1;89.0389:[c]1[c][c][c]c([c]1)[C];91.0546:[c]1[c][c][c]c([c]1)[C];92.0579:[c]1[c][c][c]c([c]1)[C];93.07:[c]1[c][c][c]c([c]1)[C];154.0873:[c]1[c][c][c]c([c]1)[C]=[C]c([c][c])[c] 270.140850576 CNP0023601 C21H18 65.0384:[C5H5]+;77.0381:[C6H5]+;89.0389:[C7H6-H]+;91.0546:[C7H7]+;92.0579:[C7H7]+H+;93.07:[C7H7+H]+H+;154.0873:[C12H9]+H+ UHFFFAOYSA MPGSUCSBAFDCBN 47.714038257678624 65.0384_0.9;77.0381_1.0;89.0389_0.4;91.0546_999.0;92.0579_99.9;93.07_6.4;154.0873_1.1 7 25 285 285_CNP0023601 0.4367429702133013 0.2416568923619662 InChI=1S/C16H18N2O2/c1-11(2)7-9-20-12-5-6-14-13(10-12)16(19)18-8-3-4-15(18)17-14/h5-7,10H,3-4,8-9H2,1-2H3 1977.0;2342.0;1113.0;1977.0;1521.0;1834.0;1396.0;1001.0;1265.0;1877.0 2 65.0384:[c]([c])[c][c][c];77.0381:[c]1[c][c][c][c][c]1;92.0579:[c]1[c][c][c][c]c1[n];94.0667:[C]([C][C])[c]n[c][c];95.0499:[C]1[C][C]n(c1[n])[c];105.0448:[c]1[c]c([c][c][c]1)O[C];119.05:[c]1[c]c([c][c][c]1)O[C][C];119.0687:[C]1[C][C]nc1nc([c])[c];136.0759:[C]1[C][C]n([c]1)c([c][c][c])=O;137.0793:[C]([C])n(c([C])[n])c([c][c])=O 270.136827816 CNP0327490 C16H18N2O2 65.0384:[C5H3+H]+H+;77.0381:[C6H3+H]+H+;92.0579:[C6H3N+2H]+H+;94.0667:[C6H7N]+H+;95.0499:[C5H6N2]+H+;105.0448:[C7H5O]+;119.05:[C8H6O]+H+;119.0687:[C7H7N2]+;136.0759:[C8H7NO+2H]+H+;137.0793:[C7H7N2O+H]+H+ UHFFFAOYSA QLOIPPNQQGJKSO 45.788671151962966 65.0384_0.9;77.0381_1.0;92.0579_99.9;94.0667_1.0;95.0499_2.4;105.0448_1.9;119.05_3.1;119.0687_1.6;136.0759_899.1;137.0793_118.1 10 25 285 285_CNP0327490 0.430187143722843 0.1310084650062643 InChI=1S/C21H18/c1-14(2)19-13-17-9-5-6-10-18(17)20-11-15-7-3-4-8-16(15)12-21(19)20/h3-14H,1-2H3 2448.0;1224.0;1224.0;1324.0;2448.0;1572.0;2448.0;2448.0 2 65.0384:[c][c][c][c][c];77.0381:[c]1[c][c][c][c][c]1;89.0389:[c]1[c][c][c]c([c]1)[c];91.0546:[c]1[c][c][c]c([c]1)[c];92.0579:[C]([C])([C])[c][c][c][c];93.07:[C]([C])([C])[c][c][c][c];94.0667:[C]([C])([C])[c][c][c][c];154.0873:[c]1[c][c]c2[c]c([C][C])[c][c]c2[c]1 270.140850576 CNP0306023 C21H18 65.0384:[C5H4]+H+;77.0381:[C6H4]+H+;89.0389:[C7H5]+;91.0546:[C7H5+H]+H+;92.0579:[C7H8]+;93.07:[C7H9]+;94.0667:[C7H9]+H+;154.0873:[C12H9]+H+ UHFFFAOYSA NQCBZBMGMJCOBP 24.823225456818815 65.0384_0.9;77.0381_1.0;89.0389_0.4;91.0546_999.0;92.0579_99.9;93.07_6.4;94.0667_1.0;154.0873_1.1 8 25 285 285_CNP0306023 0.3488792758665258 0.0361165234166122 InChI=1S/C15H23ClO2/c1-12(2)7-10(17)8-14(4)15(12)6-5-13(3,18-14)11(16)9-15/h11H,5-9H2,1-4H3 1392.0;1492.0;1504.0;1392.0;1404.0;1504.0 2 95.0499:[C]([C]C([C])([C])[C])=O;105.0448:[C]([C])([C]([C])[C])Cl;117.0579:[C]([C][C][C]([C])[C])Cl;118.0653:[C][C][C]([C])[C]([C])Cl;119.0687:[C][C][C]([C])[C]([C])Cl;154.0873:[C][C][C]([C])O[C]([C])[C]C([C])=O 270.138657656 CNP0295777 C15H23ClO2 95.0499:[C6H8O-H]+;105.0448:[C5H8Cl+H]+H+;117.0579:[C6H9Cl]+H+;118.0653:[C6H10Cl]+H+;119.0687:[C6H10Cl+H]+H+;154.0873:[C9H14O2]+ UHFFFAOYSA NDZAVQHKUNPCET 6.843287595531894 95.0499_2.4;105.0448_1.9;117.0579_4.5;118.0653_20.9;119.0687_1.6;154.0873_1.1 6 25 285 285_CNP0295777 0.27924722835653504 0.0237297040447105 InChI=1S/C15H23ClO2/c1-10(6-5-7-15(3,4)18)12-9-13(16)11(2)8-14(12)17/h8-10,17-18H,5-7H2,1-4H3 1562.0;1672.0;1772.0;1672.0;1562.0;786.0;1772.0 2 65.0384:c([C])([c])[c][c];93.07:[C]([C][C])[C]([C])[c][c];94.0667:[C]([C][C])[C]([C])[c][c];95.0499:c([C])([c][c][O])[c][c];105.0448:c1([C])[c]c([c][c][c]1)[O];117.0579:[C]([C])([C])[c][c][c]Cl;154.0873:[C]([C][C]C([C])([C])[O])[C][c][c][O] 270.138657656 CNP0296221 C15H23ClO2 65.0384:[C5H5]+;93.07:[C7H11-2H]+;94.0667:[C7H11-H]+;95.0499:[C6H6O]+H+;105.0448:[C7H6O-H]+;117.0579:[C6H7Cl+2H]+H+;154.0873:[C9H15O2-H]+ UHFFFAOYSA JXSKGYZXAKXXPS 4.49625750135512 65.0384_0.9;93.07_6.4;94.0667_1.0;95.0499_2.4;105.0448_1.9;117.0579_4.5;154.0873_1.1 7 25 285 285_CNP0296221 0.2708560012061037 1.0 InChI=1S/C15H18N2O6S/c1-8-11(18)12(19)13(20)14(22-8)23-10-4-2-9(3-5-10)6-17-15(24)21-7-16/h2-5,8,11-14,18-20H,6H2,1H3,(H,17,24) 1395.0;665.0;808.0;1324.0;1784.0;1684.0;1113.0;360.0;1068.0;1156.0;708.0;708.0;808.0;808.0;1920.0 2 84.9601:[N]=C(O[C])[S];91.0539:[c]1[c]c([c][c][c]1)[C];136.0764:[C]([C])([C]([C]([C][O])[O])[O])[O];138.991:[c]([c])[C]N=C(OC#N)[S];151.0073:[c][c]c([c][c])[C]N=C([O])[S];155.0496:[c][c]c([c][c])[C]N=C([O])[S];164.0551:[c]1[c]c([c][c]c1O[C]([C][O])[O])[C];192.035:[c]1[c]c([c][c][c]1)[C]N=C(OC#N)[S];195.0337:[c]1[c]c([c][c]c1O[C][O])[C]N=[C][S];210.0442:[c]1[c][c][c][c]c1O[C]([C]([C]([C][O])[O])[O])[O];220.0282:[c]1[c]c([c][c]c1O[C])[C]N=C(OC#N)[S];221.0333:[c]1[c]c([c][c]c1O[C])[C]N=C(OC#N)[S];223.087:[c]1[c][c][c][c]c1O[C]2[C]([C]([C][C]([C])O2)[O])[O];238.0382:[c]1[c]c([c][c]c1O[C][O])[C]N=C(OC#N)[S];239.0417:[c]([c][c][C]N=C(OC#N)[S])[c]O[C]O[C][C] 354.0885572959999 CNP0289038 C15H18N2O6S 84.9601:[C2HNOS-2H]+;91.0539:[C7H6]+H+;136.0764:[C5H10O4+H]+H+;138.991:[C5H4N2OS-H]+;151.0073:[C7H7NOS-2H]+;155.0496:[C7H7NOS+H]+H+;164.0551:[C9H9O3-H]+;192.035:[C9H7N2OS]+H+;195.0337:[C9H8NO2S]+H+;210.0442:[C10H11O5-H]+;220.0282:[C10H8N2O2S]+;221.0333:[C10H8N2O2S]+H+;223.087:[C12H13O4+H]+H+;238.0382:[C10H8N2O3S+H]+H+;239.0417:[C10H10N2O3S]+H+ UHFFFAOYSA NYQKSLDPYVPTRT 188.40700552964455 84.9601_147.9;91.0539_223.8;136.0764_24.8;138.991_17.6;151.0073_18.4;155.0496_999.0;164.0551_163.8;192.035_55.9;195.0337_21.2;210.0442_87.9;220.0282_203.8;221.0333_40.0;223.087_21.6;238.0382_287.7;239.0417_26.4 15 25 288 288_CNP0289038 1.0 0.8363757267575067 InChI=1S/C18H14N2O6/c21-12-7-10(25-9-15(22)20-6-5-19-18(20)24)8-14-16(12)17(23)11-3-1-2-4-13(11)26-14/h1-4,7-8,21H,5-6,9H2,(H,19,24) 1651.0;2648.0;1068.0;1224.0;1584.0;1224.0;1772.0;720.0;460.0;1729.0;908.0;1729.0;1201.0 2 91.0539:[c]1[c][c]c([c][c]1)[c];102.971:c1([c])[c]o[c][c]c1=O;151.0073:c1([c]c(c(c([c]1)o)c=O)[O])[O];155.0496:[C]1[C]N=C(N1C([C]O[c])=O)[O];164.0551:[C]1[C]N=[C]N1C([C]Oc([c])[c])=O;174.0244:[c]1[c][c]c2c([c]1)o[c]c([c][O])c2=O;192.035:c1([c]c(c2c([c]1)o[c][c]c2=O)[O])O[C];195.0337:[c]1[c][c]c2c([c]1)oc3[c][c][c][c]c3c2=O;210.0442:[c]1[c][c]c2c([c]1)oc3[c][c][c]c(c3c2=O)[O];220.0282:c1([c]c(c2c([c]1)o[c][c]c2=O)[O])O[C][C]=O;221.0333:[c]1[c][c]c2c([c]1)oc3[c]c([c][c]c3c2=O)O[C];238.0382:[c]1[c][c]c2c([c]1)oc([c]c([c])O[C][C]=O)[c]c2=O;239.0417:[c]1[c][c][c]c([c]1)oc2[c]c([c]c([c]2)[O])O[C][C]=O 354.085186168 CNP0398327 C18H14N2O6 91.0539:[C7H4+2H]+H+;102.971:[C6HO2-2H]+;151.0073:[C7H3O4]+;155.0496:[C6H7N2O3]+;164.0551:[C8H7N2O2]+H+;174.0244:[C10H5O3]+H+;192.035:[C10H5O4+2H]+H+;195.0337:[C13H6O2]+H+;210.0442:[C13H7O3-H]+;220.0282:[C11H5O5+2H]+H+;221.0333:[C14H7O3-2H]+;238.0382:[C14H8O4-2H]+;239.0417:[C14H9O4-2H]+ UHFFFAOYSA DEPOACJRWNBMHE 157.57904617606206 91.0539_223.8;102.971_38.8;151.0073_18.4;155.0496_999.0;164.0551_163.8;174.0244_34.0;192.035_55.9;195.0337_21.2;210.0442_87.9;220.0282_203.8;221.0333_40.0;238.0382_287.7;239.0417_26.4 13 25 288 288_CNP0398327 0.9628285037822013 0.8089325312005711 InChI=1S/C16H18O9/c1-16(15(22)23)7-11(19)13(21)14(25-16)24-12(20)5-3-8-2-4-9(17)10(18)6-8/h2-6,11,13-14,17-19,21H,7H2,1H3,(H,22,23) 708.0;1932.0;808.0;1068.0;808.0;708.0;708.0;2132.0;1784.0;360.0;908.0 2 138.991:[C](=[C][c])C(=O)O[C]([C][O])[O];151.0073:[C](=[C][c][c]c([c][O])[O])C(=O)[O];164.0551:[c]1[c]c([C]=[C][C]=O)[c]c(c1[O])[O];174.0244:[C]1([C][C](C(=O)[O])O[C]([C]1[O])[O])[O];192.035:[c]1[c]c([C]=[C]C(=O)O[C])[c]c(c1[O])[O];195.0337:[C](=[C][c][c]c(c([c])[O])[O])C(=O)O[C][O];210.0442:[c]1[c]c([C]=[C]C(=O)O[C][O])[c]c(c1[O])[O];220.0282:[c]1[c]c([C]=[C]C(=O)O[C]([C][O])[O])[c]c([c]1)[O];221.0333:[c]1[c]c([C]=[C]C(=O)O[C][C][O])[c]c(c1[O])[O];238.0382:[c]1[c]c([C]=[C]C(=O)O[C]([C][O])[O])[c]c(c1[O])[O];239.0417:[c]1[c]c([C]=[C]C(=O)O[C]([C][O])[O])[c]c(c1[O])[O] 354.09508215599993 CNP0196495 C16H18O9 138.991:[C6H5O4-2H]+;151.0073:[C7H5O4-2H]+;164.0551:[C9H7O3]+H+;174.0244:[C6H8O6-2H]+;192.035:[C10H8O4]+;195.0337:[C9H7O5]+;210.0442:[C10H8O5+H]+H+;220.0282:[C11H7O5]+H+;221.0333:[C11H10O5-H]+;238.0382:[C11H10O6]+;239.0417:[C11H10O6]+H+ UHFFFAOYSA JYGULFKBNOEBGT 152.40855587901538 138.991_17.6;151.0073_18.4;164.0551_163.8;174.0244_34.0;192.035_55.9;195.0337_21.2;210.0442_87.9;220.0282_203.8;221.0333_40.0;238.0382_287.7;239.0417_26.4 11 25 288 288_CNP0196495 0.883066113138548 0.7768627981920075 InChI=1S/C16H18O9/c1-6-2-7(18)3-8-12(6)9(4-11(19)23-8)24-16-15(22)14(21)13(20)10(5-17)25-16/h2-4,10,13-18,20-22H,5H2,1H3 1268.0;808.0;1932.0;1584.0;960.0;460.0;360.0;1920.0;1868.0;708.0;708.0;1256.0;1768.0 2 91.0539:c1([C])[c][c][c][c][c]1;136.0764:[C]([C][O])[C]([C]([C][O])[O])[O];138.991:c1([c]c(=O)o[c][c]1)O[C][O];151.0073:[c]([c]c1[c]c([c]c(=O)o1)[O])[O];164.0551:c1([C])[c]c([c]c([c]1)oc([c])=O)[O];174.0244:c1([C])[c]c([c]c2c1[c][c]c(=O)o2)[O];192.035:c1([C])[c]c([c]c2c1c([c]c(=O)o2)[O])[O];195.0337:c1([c])[c]c([c]c(=O)o1)O[C]O[C][C][O];210.0442:c1([C])[c]c([c]c(c1[c]O[C][O])oc=O)[O];220.0282:c1([C])[c]c([c]c2c1c([c]c(=O)o2)O[C][O])[O];221.0333:c1([C])[c]c([c]c2c1c([c]c(=O)o2)O[C][O])[O];238.0382:[c]1[c]c([c]c2c1c([c]c(=O)o2)O[C]([C][O])[O])[O];239.0417:c1([C])[c]c([c]c(c1[c]O[C]([C][O])[O])oc=O)[O] 354.09508215599993 CNP0302257 C16H18O9 91.0539:[C7H4+2H]+H+;136.0764:[C5H10O4+H]+H+;138.991:[C6H2O4]+H+;151.0073:[C7H3O4]+;164.0551:[C9H7O3]+H+;174.0244:[C10H7O3-H]+;192.035:[C10H7O4]+H+;195.0337:[C9H7O5]+;210.0442:[C10H7O5+2H]+H+;220.0282:[C11H8O5]+;221.0333:[C11H8O5]+H+;238.0382:[C11H7O6+2H]+H+;239.0417:[C11H9O6+H]+H+ UHFFFAOYSA NPDJLYQZNREONG 146.36639351473673 91.0539_223.8;136.0764_24.8;138.991_17.6;151.0073_18.4;164.0551_163.8;174.0244_34.0;192.035_55.9;195.0337_21.2;210.0442_87.9;220.0282_203.8;221.0333_40.0;238.0382_287.7;239.0417_26.4 13 25 288 288_CNP0302257 0.9985890516941895 0.7756709580832994 InChI=1S/C16H18O9/c1-6-7(18)2-3-8-12(6)9(4-11(19)23-8)24-16-15(22)14(21)13(20)10(5-17)25-16/h2-4,10,13-18,20-22H,5H2,1H3 1268.0;808.0;1932.0;1932.0;960.0;460.0;360.0;1920.0;1868.0;708.0;708.0;1256.0;1768.0 2 91.0539:[c]1[c][c]c([C])[c][c]1;136.0764:[C]([C][O])[C]([C]([C][O])[O])[O];138.991:c1([c]c(=O)o[c][c]1)O[C][O];151.0073:c1([c])[c]c([c]c(=O)o1)O[C][O];164.0551:[c]1[c]c(c([C])[c]c1oc([c])=O)[O];174.0244:[c]1[c]c(c([C])c2c1oc([c][c]2)=O)[O];192.035:[c]1[c]c(c([C])c2c1oc([c]c2[O])=O)[O];195.0337:c1([c])[c]c([c]c(=O)o1)O[C]O[C][C][O];210.0442:[c]1[c]c(c([C])c(c1oc=O)[c]O[C][O])[O];220.0282:[c]1[c]c(c([C])c2c1oc([c]c2O[C][O])=O)[O];221.0333:[c]1[c]c(c([C])c2c1oc([c]c2O[C][O])=O)[O];238.0382:[c]1[c]c([c]c2c1oc([c]c2O[C]([C][O])[O])=O)[O];239.0417:[c]1[c]c(c([C])c(c1oc=O)[c]O[C]([C][O])[O])[O] 354.09508215599993 CNP0184195 C16H18O9 91.0539:[C7H4+2H]+H+;136.0764:[C5H10O4+H]+H+;138.991:[C6H2O4]+H+;151.0073:[C7H3O4]+;164.0551:[C9H7O3]+H+;174.0244:[C10H7O3-H]+;192.035:[C10H7O4]+H+;195.0337:[C9H7O5]+;210.0442:[C10H7O5+2H]+H+;220.0282:[C11H8O5]+;221.0333:[C11H8O5]+H+;238.0382:[C11H7O6+2H]+H+;239.0417:[C11H9O6+H]+H+ UHFFFAOYSA RBXCOVUZDQWWIF 146.1418424887849 91.0539_223.8;136.0764_24.8;138.991_17.6;151.0073_18.4;164.0551_163.8;174.0244_34.0;192.035_55.9;195.0337_21.2;210.0442_87.9;220.0282_203.8;221.0333_40.0;238.0382_287.7;239.0417_26.4 13 25 288 288_CNP0184195 0.9865583893151839 0.7686104741144425 InChI=1S/C16H18O9/c1-6-2-9(19)8-3-7(18)4-10(15(8)23-6)24-16-14(22)13(21)12(20)11(5-17)25-16/h2-4,11-14,16-18,20-22H,5H2,1H3 360.0;1932.0;1668.0;708.0;708.0;1056.0;808.0;1056.0;1068.0;1056.0;460.0 2 136.0764:[C]([C][O])[C]([C]([C][O])[O])[O];151.0073:c1([c]c(c=O)c(c([c]1)[O])o)[O];164.0551:c([C])([c])oc1[c][c]c([c]c1[O])[O];174.0244:c1([C])[c]c(c2[c]c([c][c]c2o1)[O])=O;192.035:c1([C])[c]c(c2[c]c([c]c(c2o1)[O])[O])=O;195.0337:c1([C])[c]c([c]c([c]O[C]([C][O])[O])o1)=O;210.0442:[c]([C])oc1[c][c]c([c]c1O[C]([C][O])[O])[O];220.0282:c1([C])[c]c(c2[c]c([c]c(c2o1)O[C][O])[O])=O;221.0333:c1([C])[c]c(c2[c]c([c]c(c2o1)O[C][O])[O])=O;238.0382:c1([c][c][c]c([c]1)O[C]2[C]([C]([C]([C]O2)[O])[O])[O])[O];239.0417:c1([c][c][c]c([c]1)O[C]2[C]([C]([C]([C]O2)[O])[O])[O])[O] 354.095082156 CNP0306558 C16H18O9 136.0764:[C5H10O4+H]+H+;151.0073:[C7H3O4]+;164.0551:[C9H7O3]+H+;174.0244:[C10H7O3-H]+;192.035:[C10H7O4]+H+;195.0337:[C9H7O5]+;210.0442:[C10H9O5]+H+;220.0282:[C11H8O5]+;221.0333:[C11H8O5]+H+;238.0382:[C11H10O6]+;239.0417:[C11H10O6]+H+ UHFFFAOYSA IHKBMBAIVWTELS 144.8115978466225 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0.7470226770132509 InChI=1S/C16H18O9/c1-22-15-8(4-2-7-3-5-10(18)25-14(7)15)23-16-13(21)12(20)11(19)9(6-17)24-16/h2-5,9,11-13,16-17,19-21H,6H2,1H3 360.0;1404.0;1504.0;708.0;708.0;1784.0;1268.0;808.0;1392.0;1068.0;460.0 2 102.971:[c]1[c][c]c([c])oc1=O;136.0764:[C]([C][O])[C]([C]([C][O])[O])[O];164.0551:[c]1[c]c([c][c])c(c(c1[O])O[C])o;174.0244:[c]1[c]c2[c][c]c(=O)oc2c([c]1)O[C];192.035:[c]1[c]c2[c][c]c(=O)oc2c(c1[O])O[C];195.0337:[c]1[c][c]c(c(c1O[C][O])O[C])oc=O;210.0442:[c]1[c][c]c(c(c1O[C][C][O])O[C])oc=O;220.0282:[c]1[c]c2[c][c]c(=O)oc2c(c1O[C][O])O[C];221.0333:[c]1[c]c2[c][c]c(=O)oc2c(c1O[C][O])O[C];238.0382:[c]1[c]c2[c][c]c(=O)oc2c(c1O[C]([C][O])[O])[O];239.0417:[c]1[c][c]c(c(c1O[C]O[C][C][O])O[C])oc=O 354.095082156 CNP0140509 C16H18O9 102.971:[C6HO2-2H]+;136.0764:[C5H10O4+H]+H+;164.0551:[C9H7O3]+H+;174.0244:[C10H7O3-H]+;192.035:[C10H7O4]+H+;195.0337:[C9H6O5]+H+;210.0442:[C10H8O5+H]+H+;220.0282:[C11H8O5]+;221.0333:[C11H8O5]+H+;238.0382:[C11H7O6+2H]+H+;239.0417:[C11H10O6]+H+ UHFFFAOYSA DSJSXZXEYACBNV 140.74430563880546 102.971_38.8;136.0764_24.8;164.0551_163.8;174.0244_34.0;192.035_55.9;195.0337_21.2;210.0442_87.9;220.0282_203.8;221.0333_40.0;238.0382_287.7;239.0417_26.4 11 25 288 288_CNP0140509 0.9363343557942173 0.746748800926549 InChI=1S/C12H14N6O7/c19-2-4(21)6(22)3(20)1-18-8-5(10(23)17-12(25)15-8)13-7-9(18)16-11(24)14-7/h3-4,6,19-22H,1-2H2,(H,13,14,24)(H2,15,17,23,25) 1630.0;2286.0;1774.0;1774.0;305.0;405.0;305.0;1786.0;1674.0;1773.0;1774.0 2 91.0539:[C]([C][n])([C][O])[O];136.0764:[C]([C])([C]([C]([C][O])[O])[O])[O];155.0496:[C]([C]nc1-c([n])nc(n1)[O])[O];164.0551:c1([c]nc2-c(nc(n2)[O])n1[C])[n];174.0244:c12c(c(nc(n1)[O])[O])n[c]-[c]n2[C];192.035:c1([c]nc2-c(nc(n2)[O])n1)nc([n])[O];195.0337:c([c]n[c]nc(n[c])[O])(nc([n])[O])[O];210.0442:[C]([C]nc1c(c(nc(n1)[O])[O])[n])([C][O])[O];220.0282:c12c(c(nc(n1)[O])[O])nc3-c(nc(n3)[O])n2;221.0333:c12c(c(nc(n1)[O])[O])nc3-c(nc(n3)[O])n2;239.0417:[C]([C]nc1[c]c(nc(n1)[O])[O])([C]([C]([C])[O])[O])[O] 354.092396788 CNP0177636 C12H14N6O7 91.0539:[C3H6NO2+2H]+H+;136.0764:[C5H11O4]+H+;155.0496:[C5H5N4O2+H]+H+;164.0551:[C6H3N5O+2H]+H+;174.0244:[C7H4N4O2-2H]+;192.035:[C6H2N6O2+H]+H+;195.0337:[C6H3N5O3+H]+H+;210.0442:[C7H8N4O4-2H]+;220.0282:[C7H3N6O3]+H+;221.0333:[C7H3N6O3+H]+H+;239.0417:[C9H11N3O5-2H]+ UHFFFAOYSA FRJCZCLSWLEZGW 140.69270546542378 91.0539_223.8;136.0764_24.8;155.0496_999.0;164.0551_163.8;174.0244_34.0;192.035_55.9;195.0337_21.2;210.0442_87.9;220.0282_203.8;221.0333_40.0;239.0417_26.4 11 25 288 288_CNP0177636 0.8339700146929508 0.7451890949990216 InChI=1S/C16H18O9/c1-6-2-7-3-8(4-9(18)11(7)15(22)23-6)24-16-14(21)13(20)12(19)10(5-17)25-16/h2-4,10,12-14,16-21H,5H2,1H3 360.0;1868.0;708.0;708.0;1044.0;808.0;1044.0;1068.0;1068.0;460.0 2 136.0764:[C]([C][O])[C]([C]([C][O])[O])[O];151.0073:[c]1[c]c([c]c(c1c(=O)o)[O])[O];164.0551:c([C])([c]c1[c]c([c]c([c]1)[O])[O])o;174.0244:c1([C])[c]c2[c][c][c]c(c2c(=O)o1)[O];192.035:c1([C])[c]c2[c]c([c]c(c2c(=O)o1)[O])[O];210.0442:[c]([C])oc(c1[c][c]c([c]c1[O])O[C][O])=O;220.0282:c1([C])[c]c2[c]c([c]c(c2c(=O)o1)[O])O[C][O];221.0333:c1([C])[c]c2[c]c([c]c(c2c(=O)o1)[O])O[C][O];238.0382:[c]1[c]c([c]c([c]1)[O])O[C]2[C]([C]([C]([C]O2)[O])[O])[O];239.0417:[c]1[c]c([c]c([c]1)[O])O[C]2[C]([C]([C]([C]O2)[O])[O])[O] 354.095082156 CNP0290094 C16H18O9 136.0764:[C5H10O4+H]+H+;151.0073:[C7H3O4]+;164.0551:[C9H7O3]+H+;174.0244:[C10H7O3-H]+;192.035:[C10H7O4]+H+;210.0442:[C10H7O5+2H]+H+;220.0282:[C11H8O5]+;221.0333:[C11H8O5]+H+;238.0382:[C11H10O6]+;239.0417:[C11H10O6]+H+ UHFFFAOYSA YHZWVIFJFYUGLA 140.3988459421115 136.0764_24.8;151.0073_18.4;164.0551_163.8;174.0244_34.0;192.035_55.9;210.0442_87.9;220.0282_203.8;221.0333_40.0;238.0382_287.7;239.0417_26.4 10 25 288 288_CNP0290094 0.9483429273891336 0.7395226034857142 InChI=1S/C16H18O9/c1-6-2-8(18)12-9(19)3-7(4-10(12)23-6)24-16-15(22)14(21)13(20)11(5-17)25-16/h2-4,11,13-17,19-22H,5H2,1H3 360.0;1668.0;708.0;708.0;1156.0;808.0;1056.0;1068.0;1056.0;460.0 2 136.0764:[C]([C][O])[C]([C]([C][O])[O])[O];151.0073:c1([c]c(c(c=O)c([c]1)o)[O])[O];164.0551:c([C])([c])oc1[c]c([c]c([c]1)[O])[O];174.0244:c1([C])[c]c(c2c([c][c][c]c2o1)[O])=O;192.035:c1([C])[c]c(c2c([c]c([c]c2o1)[O])[O])=O;210.0442:[c]([C])oc1[c]c([c]c([c]1)[O])O[C]([C][O])[O];220.0282:c1([C])[c]c(c2c([c]c([c]c2o1)O[C][O])[O])=O;221.0333:c1([C])[c]c(c2c([c]c([c]c2o1)O[C][O])[O])=O;238.0382:c1([c]c([c][c][c]1)[O])O[C]2[C]([C]([C]([C]O2)[O])[O])[O];239.0417:c1([c]c([c][c][c]1)[O])O[C]2[C]([C]([C]([C]O2)[O])[O])[O] 354.095082156 CNP0295195 C16H18O9 136.0764:[C5H10O4+H]+H+;151.0073:[C7H3O4]+;164.0551:[C9H7O3]+H+;174.0244:[C10H7O3-H]+;192.035:[C10H7O4]+H+;210.0442:[C10H9O5]+H+;220.0282:[C11H8O5]+;221.0333:[C11H8O5]+H+;238.0382:[C11H11O6-H]+;239.0417:[C11H11O6]+ UHFFFAOYSA BYYDEEAJCDGLER 139.33123924423012 136.0764_24.8;151.0073_18.4;164.0551_163.8;174.0244_34.0;192.035_55.9;210.0442_87.9;220.0282_203.8;221.0333_40.0;238.0382_287.7;239.0417_26.4 10 25 288 288_CNP0295195 0.9458431752248893 0.737313466441443 InChI=1S/C16H18O9/c1-22-9-5-8-7(2-3-12(18)23-8)4-10(9)24-16-15(21)14(20)13(19)11(6-17)25-16/h2-5,11,13-17,19-21H,6H2,1H3 360.0;1404.0;1504.0;708.0;708.0;1268.0;808.0;1392.0;1068.0;460.0 2 136.0764:[C]([C][O])[C]([C]([C][O])[O])[O];164.0551:[c][c]c1[c]c(c([c]c1o)O[C])[O];174.0244:[c]1[c]c2[c][c]c([c]c2oc1=O)O[C];192.035:[c]1[c]c2[c]c(c([c]c2oc1=O)O[C])[O];195.0337:[c]1[c]c(c([c]c1oc=O)O[C])O[C][O];210.0442:[c]1[c]c(c([c]c1oc=O)O[C])O[C][C][O];220.0282:[c]1[c]c2[c]c(c([c]c2oc1=O)O[C])O[C][O];221.0333:[c]1[c]c2[c]c(c([c]c2oc1=O)O[C])O[C][O];238.0382:[c]1[c]c2[c]c(c([c]c2oc1=O)[O])O[C]([C][O])[O];239.0417:[c]1[c]c(c([c]c1oc=O)O[C])O[C]O[C][C][O] 354.095082156 CNP0141957 C16H18O9 136.0764:[C5H10O4+H]+H+;164.0551:[C9H7O3]+H+;174.0244:[C10H7O3-H]+;192.035:[C10H7O4]+H+;195.0337:[C9H6O5]+H+;210.0442:[C10H8O5+H]+H+;220.0282:[C11H8O5]+;221.0333:[C11H8O5]+H+;238.0382:[C11H7O6+2H]+H+;239.0417:[C11H10O6]+H+ UHFFFAOYSA WBAVLTNIRYDCPM 138.91502234891436 136.0764_24.8;164.0551_163.8;174.0244_34.0;192.035_55.9;195.0337_21.2;210.0442_87.9;220.0282_203.8;221.0333_40.0;238.0382_287.7;239.0417_26.4 10 25 288 288_CNP0141957 0.9255648819318614 0.7369318519084116 InChI=1S/C16H18O9/c17-6-11-13(20)16(22,7-18)14(21)15(25-11)23-9-3-1-8-2-4-12(19)24-10(8)5-9/h1-5,11,13-15,17-18,20-22H,6-7H2 808.0;1404.0;1492.0;1532.0;708.0;708.0;1324.0;1392.0;808.0;1392.0;1868.0;708.0 2 91.0539:[c]1[c]c([c])[c][c][c]1;136.0764:[C]([C][O])[C]([C]([C][O])[O])[O];164.0551:[c]1[c][c]c([c]c1O[C])oc([c])=O;174.0244:[c]1[c]c2[c][c]c(=O)oc2[c]c1O[C];192.035:[c]1[c]c2[c][c]c(=O)oc2[c]c1O[C][O];195.0337:[c]1[c][c]c([c]c1O[C]([C][O])[O])oc=O;210.0442:[c]1[c][c]c([c]c1O[C]O[C][C][O])oc=O;220.0282:[c]1[c]c2[c][c]c(=O)oc2[c]c1O[C]([C][O])[O];221.0333:[c]1[c]c2[c][c]c(=O)oc2[c]c1O[C]([C][O])[O];223.087:[C]1([C][O])[C](C([C][O])([C]([C](O[c])O1)[O])[O])[O];238.0382:[c]1[c][c]c([c]c1O[C]([C][O])O[C][C][O])oc=O;239.0417:[c]1[c][c]c([c]c1O[C]([C][O])O[C][C][O])oc=O 354.095082156 CNP0113184 C16H18O9 91.0539:[C7H4+2H]+H+;136.0764:[C5H10O4+H]+H+;164.0551:[C9H5O3+2H]+H+;174.0244:[C10H6O3]+;192.035:[C10H6O4+H]+H+;195.0337:[C9H6O5]+H+;210.0442:[C10H8O5+H]+H+;220.0282:[C11H8O5]+;221.0333:[C11H8O5]+H+;223.087:[C8H13O7+H]+H+;238.0382:[C11H10O6]+;239.0417:[C11H10O6]+H+ UHFFFAOYSA ADGFIMBCCVARLL 138.84312349747933 91.0539_223.8;136.0764_24.8;164.0551_163.8;174.0244_34.0;192.035_55.9;195.0337_21.2;210.0442_87.9;220.0282_203.8;221.0333_40.0;223.087_21.6;238.0382_287.7;239.0417_26.4 12 25 288 288_CNP0113184 0.9561076509240543 0.7330869732813328 InChI=1S/C16H18O9/c1-5-2-6(18)10-7(19)3-8(20)11(15(10)24-5)16-14(23)13(22)12(21)9(4-17)25-16/h2-3,9,12-14,16-17,19-23H,4H2,1H3 348.0;1668.0;708.0;708.0;1156.0;808.0;1056.0;1056.0;1044.0;708.0 2 136.0764:[C]([C][O])[C]([C]([C][O])[O])[O];151.0073:c1([c]c([c]c(c1c=O)o)[O])[O];164.0551:c([C])([c])oc1[c]c([c]c([c]1)[O])[O];174.0244:c1([C])[c]c(c2[c][c]c([c]c2o1)[O])=O;192.035:c1([C])[c]c(c2c([c]c([c]c2o1)[O])[O])=O;210.0442:[c]([C])oc1[c]c([c]c(c1[C]([C][O])[O])[O])[O];220.0282:c1([C])[c]c(c2c([c]c(c(c2o1)[C][O])[O])[O])=O;221.0333:c1([C])[c]c(c2c([c]c(c(c2o1)[C][O])[O])[O])=O;238.0382:c1([c]c(c([c][c]1)[C]2[C]([C]([C]([C]O2)[O])[O])[O])[O])[O];239.0417:c1([c]c(c([c][c]1)[C]2[C]([C]([C]([C]O2)[O])[O])[O])[O])[O] 354.09508215599993 CNP0221645 C16H18O9 136.0764:[C5H10O4+H]+H+;151.0073:[C7H3O4]+;164.0551:[C9H7O3]+H+;174.0244:[C10H5O3]+H+;192.035:[C10H7O4]+H+;210.0442:[C10H9O5]+H+;220.0282:[C11H8O5]+;221.0333:[C11H8O5]+H+;238.0382:[C11H11O6-H]+;239.0417:[C11H11O6]+ UHFFFAOYSA UDTUCCXZNVRBEJ 138.11872142872647 136.0764_24.8;151.0073_18.4;164.0551_163.8;174.0244_34.0;192.035_55.9;210.0442_87.9;220.0282_203.8;221.0333_40.0;238.0382_287.7;239.0417_26.4 10 25 288 288_CNP0221645 0.9204864753717833 0.7279023032241332 InChI=1S/C16H18O9/c1-22-10-4-7-8(18)2-3-23-9(7)5-11(10)24-16-15(21)14(20)13(19)12(6-17)25-16/h2-5,12-17,19-21H,6H2,1H3 360.0;1932.0;1668.0;708.0;708.0;1268.0;808.0;1668.0;1056.0;460.0 2 136.0764:[C]([C][O])[C]([C]([C][O])[O])[O];164.0551:[c]([c])oc1[c]c(c([c][c]1)O[C])[O];174.0244:[c]1[c]c(c2[c]c([c][c]c2o1)O[C])=O;192.035:[c]1[c]c(c2[c]c(c([c]c2o1)[O])O[C])=O;195.0337:[c]1[c]c([c]c([c][c]O[C]([C][O])[O])o1)=O;210.0442:[c]1[c]c(c([c]c1o[c])O[C]([C][O])[O])O[C];220.0282:[c]1[c]c(c2[c]c(c([c]c2o1)O[C][O])O[C])=O;221.0333:[c]1[c]c(c2[c]c(c([c]c2o1)O[C][O])O[C])=O;238.0382:[c]1[c]c(c2[c]c(c([c]c2o1)O[C]([C][O])[O])[O])=O;239.0417:[c]1[c]c(c([c]c1o[c])O[C]([C]([C][O])[O])[O])O[C] 354.095082156 CNP0220832 C16H18O9 136.0764:[C5H10O4+H]+H+;164.0551:[C9H7O3]+H+;174.0244:[C10H7O3-H]+;192.035:[C10H7O4]+H+;195.0337:[C9H6O5]+H+;210.0442:[C10H9O5]+H+;220.0282:[C11H8O5]+;221.0333:[C11H8O5]+H+;238.0382:[C11H7O6+2H]+H+;239.0417:[C11H11O6]+ UHFFFAOYSA ZYABBRRWIPMTME 137.14189326859028 136.0764_24.8;164.0551_163.8;174.0244_34.0;192.035_55.9;195.0337_21.2;210.0442_87.9;220.0282_203.8;221.0333_40.0;238.0382_287.7;239.0417_26.4 10 25 288 288_CNP0220832 0.9011378989295318 0.7100522261751263 InChI=1S/C16H18O9/c1-23-11-6-8(2-4-9(11)17)3-5-12(19)24-7-10(18)15-13(20)14(21)16(22)25-15/h2-6,10,13-15,17-18,20-21H,7H2,1H3 460.0;2020.0;1672.0;908.0;808.0;1191.0;1584.0;1584.0;1268.0;820.0;808.0 2 136.0764:[C]([C][O])([C][C]([C][O])[O])[O];164.0551:[c]1[c]c([C]=[C][C]=O)[c]c(c1[O])[O];174.0244:[c]1[c]c([C]=[C]C(=O)O[C])[c][c]c1[O];192.035:[c]1[c]c([C]=[C]C(=O)[O])[c]c(c1[O])O[C];195.0337:[C](=[C][c][c])C(=O)O[C][C]([C]O[C]=O)[O];210.0442:[C](=[C][c][c]c([c][O])O[C])C(=O)O[C][C][O];220.0282:[c]1[c]c([C]=[C]C(=O)O[C][C][O])[c]c(c1[O])[O];221.0333:[c]1[c]c([C]=[C]C(=O)O[C][C][O])[c]c(c1[O])[O];223.087:[c]1[c]c([C]=[C][C]O[C][C][O])[c]c(c1[O])O[C];238.0382:[C](=[C][c][c])C(=O)O[C][C][C]1[C]([C](C(=O)O1)[O])[O];239.0417:[C](=[C][c][c])C(=O)O[C][C][C]1[C]([C](C(=O)O1)[O])[O] 354.09508215599993 CNP0282210 C16H18O9 136.0764:[C5H9O4+2H]+H+;164.0551:[C9H6O3+H]+H+;174.0244:[C10H7O3-H]+;192.035:[C10H9O4-H]+;195.0337:[C9H8O5-H]+;210.0442:[C10H11O5-H]+;220.0282:[C11H10O5-2H]+;221.0333:[C11H10O5-H]+;223.087:[C12H13O4+H]+H+;238.0382:[C11H10O6]+;239.0417:[C11H10O6]+H+ UHFFFAOYSA RQESGOWYIIHJON 133.77881370331346 136.0764_24.8;164.0551_163.8;174.0244_34.0;192.035_55.9;195.0337_21.2;210.0442_87.9;220.0282_203.8;221.0333_40.0;223.087_21.6;238.0382_287.7;239.0417_26.4 11 25 288 288_CNP0282210 0.8335460771864944 0.7009310184141808 InChI=1S/C16H18O9/c17-5-7-12(20)13(21)14(22)15(23)16(7)25-10-3-6-1-2-11(19)24-9(6)4-8(10)18/h1-4,7,12-18,20-23H,5H2 796.0;1392.0;1492.0;696.0;696.0;1392.0;796.0;1392.0;1056.0;1280.0;1256.0 2 136.0764:[C]([C][O])[C]([C]([C][O])[O])[O];151.0073:[c]1[c]c(c([c]c1oc=O)[O])[O];164.0551:[c]([c]c1[c]c(c([c][c]1)[O])[O])c=O;174.0244:[c]1[c]c2[c]c([c][c]c2oc1=O)O[C];192.035:[c]1[c]c2[c]c(c([c]c2oc1=O)[O])O[C];195.0337:[c]1[c]c(c([c]c1oc=O)[O])O[C][C][O];210.0442:[c]1[c]c(c([c]c1oc=O)[O])O[C][C][C][O];220.0282:[c]1[c]c2[c]c(c([c]c2oc1=O)[O])O[C][C][O];221.0333:[c]1[c]c2[c]c(c([c]c2oc1=O)[O])O[C][C][O];238.0382:[c]1[c]c(c([c]c1oc=O)[O])O[C]([C][C][O])[C][O];239.0417:[c]1[c]c(c([c]c1oc=O)[O])O[C]([C][C][O])[C][O] 354.095082156 CNP0259234 C16H18O9 136.0764:[C5H10O4+H]+H+;151.0073:[C7H3O4]+;164.0551:[C9H5O3+2H]+H+;174.0244:[C10H3O3+2H]+H+;192.035:[C10H6O4+H]+H+;195.0337:[C9H6O5]+H+;210.0442:[C10H8O5+H]+H+;220.0282:[C11H8O5]+;221.0333:[C11H8O5]+H+;238.0382:[C11H10O6]+;239.0417:[C11H10O6]+H+ UHFFFAOYSA PLXMOAALOJOTIY 132.06031426225996 136.0764_24.8;151.0073_18.4;164.0551_163.8;174.0244_34.0;192.035_55.9;195.0337_21.2;210.0442_87.9;220.0282_203.8;221.0333_40.0;238.0382_287.7;239.0417_26.4 11 25 288 288_CNP0259234 0.9287896572276605 0.6864717507549781 InChI=1S/C16H18O9/c17-9-3-1-7(5-10(9)18)2-4-12(19)25-11-6-8(16(23)24)13(20)15(22)14(11)21/h1-5,8,11,13-15,17-18,20-22H,6H2,(H,23,24) 696.0;2020.0;1672.0;2120.0;796.0;1639.0;1684.0;1584.0;1256.0;1784.0;360.0;1056.0 2 136.0764:[C]([C])([C]([C]([C][O])[O])[O])[O];151.0073:[C](=[C][c][c]c([c][O])[O])C(=O)[O];164.0551:[c]1[c]c([C]=[C][C]=O)[c]c(c1[O])[O];174.0244:[c]1[c]c([C]=[C]C(=O)O[C])[c]c([c]1)[O];192.035:[c]1[c]c([C]=[C]C(=O)O[C])[c]c(c1[O])[O];195.0337:[C](=[C][c][c]c([c][O])[O])C(=O)O[C][C][O];210.0442:[C](=[C][c])C(=O)O[C]1[C][C][C]([C]([C]1[O])[O])[O];220.0282:[C](=[C]c([c])[c][c][O])C(=O)O[C][C][C]C(=O)[O];221.0333:[c]1[c]c([C]=[C]C(=O)O[C][C][O])[c]c(c1[O])[O];223.087:[c]1[c]c([C]=[C][C]O[C]([C])[C][O])[c]c(c1[O])[O];238.0382:[C](=[C][c])C(=O)O[C]1[C][C]([C][C]([C]1[O])[O])C(=O)[O];239.0417:[C](=[C][c])C(=O)O[C]1[C][C]([C][C]([C]1[O])[O])C(=O)[O] 354.09508215599993 CNP0114905 C16H18O9 136.0764:[C5H9O4+2H]+H+;151.0073:[C7H5O4-2H]+;164.0551:[C9H7O3]+H+;174.0244:[C10H6O3]+;192.035:[C10H8O4]+;195.0337:[C9H8O5-H]+;210.0442:[C10H11O5-H]+;220.0282:[C11H10O5-2H]+;221.0333:[C11H10O5-H]+;223.087:[C12H12O4+2H]+H+;238.0382:[C11H11O6-H]+;239.0417:[C11H11O6]+ UHFFFAOYSA UGCJUFITGAQJDV 129.33608694043795 136.0764_24.8;151.0073_18.4;164.0551_163.8;174.0244_34.0;192.035_55.9;195.0337_21.2;210.0442_87.9;220.0282_203.8;221.0333_40.0;223.087_21.6;238.0382_287.7;239.0417_26.4 12 25 288 288_CNP0114905 0.8135122419537353 0.6805507456429393 InChI=1S/C16H18O9/c1-22-10-6-9(7-11(23-2)15(10)19)4-5-13(17)25-12(16(20)21)8-14(18)24-3/h4-7,12,19H,8H2,1-3H3,(H,20,21) 720.0;1584.0;820.0;1684.0;1584.0;1324.0;1224.0;1672.0;1772.0;708.0;448.0 2 138.991:[C](=[C][c])C(=O)O[C]C(=O)[O];151.0073:[C](=[C][c][c])C(=O)O[C]C(=O)[O];164.0551:[C]=[C]c1[c]c(c(c([c]1)O[C])[O])[O];174.0244:[C]([C]C(=O)O[C])(C(=O)[O])O[C]=O;192.035:[C](=[C]c1[c]c(c(c([c]1)O[C])[O])[O])[C]=O;195.0337:[C](=[C][c])C(=O)O[C]([C]C(=O)O[C])[C]=O;210.0442:[C](=[C]c1[c]c(c(c([c]1)O[C])[O])[O])C(=O)[O];220.0282:[C](=[C]c([c])[c])C(=O)O[C]([C]C(=O)O[C])[C]=O;221.0333:[C](=[C]c([c])[c])C(=O)O[C]([C]C(=O)O[C])[C]=O;238.0382:[C](=[C]c([c])[c])C(=O)O[C]([C]C(=O)O[C])C(=O)[O];239.0417:[C](=[C]c([c])[c])C(=O)O[C]([C]C(=O)O[C])C(=O)[O] 354.09508215599993 CNP0209783 C16H18O9 138.991:[C6H4O4-H]+;151.0073:[C7H5O4-2H]+;164.0551:[C9H8O3]+;174.0244:[C6H7O6-H]+;192.035:[C10H8O4]+;195.0337:[C9H7O5]+;210.0442:[C10H8O5+H]+H+;220.0282:[C11H9O5-H]+;221.0333:[C11H9O5]+;238.0382:[C11H11O6-H]+;239.0417:[C11H11O6]+ UHFFFAOYSA YAPSBOBZXRDEJO 128.220528097553 138.991_17.6;151.0073_18.4;164.0551_163.8;174.0244_34.0;192.035_55.9;195.0337_21.2;210.0442_87.9;220.0282_203.8;221.0333_40.0;238.0382_287.7;239.0417_26.4 11 25 288 288_CNP0209783 0.818649045875566 0.6717860375285062 InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23) 696.0;2020.0;1672.0;2120.0;796.0;1639.0;1684.0;1584.0;1784.0;360.0;1056.0 2 151.0073:[C](=[C][c][c]c([c][O])[O])C(=O)[O];164.0551:[c]1[c]c([C]=[C][C]=O)[c]c(c1[O])[O];174.0244:[c]1[c]c([C]=[C]C(=O)O[C])[c]c([c]1)[O];192.035:[c]1[c]c([C]=[C]C(=O)O[C])[c]c(c1[O])[O];195.0337:[C](=[C][c][c])C(=O)O[C][C][C](C(=O)[O])[O];210.0442:[C](=[C][c])C(=O)O[C]1[C][C]([C][C]([C]1[O])[O])[O];220.0282:[c][c]c([C]=[C]C(=O)O[C][C][C](C(=O)[O])[O])[c];221.0333:[c]1[c]c([C]=[C]C(=O)O[C][C][O])[c]c(c1[O])[O];223.087:[c]1[c]c([C]=[C][C]O[C]([C])[C][O])[c]c(c1[O])[O];238.0382:[C](=[C][c])C(=O)O[C]1[C]C([C][C][C]1[O])(C(=O)[O])[O];239.0417:[C](=[C][c])C(=O)O[C]1[C]C([C][C][C]1[O])(C(=O)[O])[O] 354.09508215599993 CNP0148557 C16H18O9 151.0073:[C7H5O4-2H]+;164.0551:[C9H7O3]+H+;174.0244:[C10H5O3]+H+;192.035:[C10H8O4]+;195.0337:[C9H8O5-H]+;210.0442:[C10H11O5-H]+;220.0282:[C11H10O5-2H]+;221.0333:[C11H10O5-H]+;223.087:[C12H12O4+2H]+H+;238.0382:[C11H11O6-H]+;239.0417:[C11H11O6]+ UHFFFAOYSA CWVRJTMFETXNAD 126.56919568737128 151.0073_18.4;164.0551_163.8;174.0244_34.0;192.035_55.9;195.0337_21.2;210.0442_87.9;220.0282_203.8;221.0333_40.0;223.087_21.6;238.0382_287.7;239.0417_26.4 11 25 288 288_CNP0148557 0.8050549228827624 0.6635095913484578 InChI=1S/C18H14N2O6/c21-15-13(14(17(23)24)18(25)26)16(22)20(12-9-5-2-6-10-12)19(15)11-7-3-1-4-8-11/h1-10,13-14H,(H,23,24)(H,25,26) 1735.0;1935.0;1835.0;1001.0;1692.0;1529.0;1934.0;1201.0;710.0 2 155.0496:[c]1[c][c][c]c([c]1)[N][N]c([c][c])[c];164.0551:[c]1[c][c][c]c([c]1)N([C]=O)[N][C]=O;174.0244:[C]([C]([C]=O)[C]=O)(C(=O)[O])C(=O)[O];210.0442:[c]([c])c([c])[N]C([C][C](C(=O)[O])C(=O)[O])=O;220.0282:[c]([c])c([c][c])[N]C([C][C](C(=O)[O])C(=O)[O])=O;221.0333:[c]([c])c([c][c])[N]C([C][C](C(=O)[O])C(=O)[O])=O;223.087:[c]1[c][c][c]c([c]1)[N]N(c2[c][c][c][c][c]2)C([C])=O;238.0382:[c]([c])c([c])[N]C([C]([C](C(=O)[O])C(=O)[O])[C]=O)=O;239.0417:[c]([c])[c]N1C([C]([C](C(=O)[O])C(=O)[O])C([N]1)=O)=O 354.085186168 CNP0264659 C18H14N2O6 155.0496:[C10H8N2-H]+;164.0551:[C8H5N2O2+2H]+H+;174.0244:[C6H4O6+H]+H+;210.0442:[C9H7NO5]+H+;220.0282:[C10H8NO5-2H]+;221.0333:[C10H8NO5-H]+;223.087:[C14H11N2O]+;238.0382:[C10H7NO6]+H+;239.0417:[C9H6N2O6]+H+ UHFFFAOYSA FUYWHRRPVWEFGU 125.0098552461611 155.0496_999.0;164.0551_163.8;174.0244_34.0;210.0442_87.9;220.0282_203.8;221.0333_40.0;223.087_21.6;238.0382_287.7;239.0417_26.4 9 25 288 288_CNP0264659 0.7911523741686313 0.6605082144682731 InChI=1S/C18H14N2O6/c1-18(26)16-11-10(15(24)17(18)25)9-8(14(23)12(11)19-20-16)7-5(13(9)22)3-2-4-6(7)21/h2-4,15,17,21,23-26H,1H3,(H,19,20) 1572.0;2020.0;1592.0;2648.0;1492.0;1918.0;1818.0;1920.0;2245.0;1584.0;1224.0 2 102.971:c-1([c]C([c][c]1)=O)[c][O];155.0496:[c]1[c][C]([C](C([C])(c1[n])[O])[O])[O];164.0551:c12[c][C][C](C([C])(c1nn[c]2)[O])[O];174.0244:[c]1[c][c]c(c-2c1C([c]c2[c][O])=O)[O];195.0337:c12[c][C]([C]([C](c1nnc2[c][O])[O])[O])[O];210.0442:[c]([c])c1[c]-c2c([c]c3c(c2[O])nn[c]3)C1=O;220.0282:[c]1[c][c]c(c([c]1)-c2[c][c]c3c(c2[O])nn[c]3)[O];221.0333:[c]1[c][c]c(c([c]1)-c2[c][c]c3c(c2[O])nn[c]3)[O];223.087:[c]1[c]c(c(c2c1[C]([C](C([C])([c]2)[O])[O])[O])[n])[O];238.0382:[c]1[c][c]c(c-2c1C(c3c2c(c(c([c]3)[c])[n])[O])=O)[O];239.0417:c1([c])[c]-c2c([c]c3c(c2[O])nnc3[C]([C])[O])C1=O 354.08518616799995 CNP0072259 C18H14N2O6 102.971:[C6HO2-2H]+;155.0496:[C7H8NO3]+H+;164.0551:[C8H7N2O2]+H+;174.0244:[C10H5O3]+H+;195.0337:[C8H7N2O4]+;210.0442:[C12H4N2O2+H]+H+;220.0282:[C13H6N2O2-2H]+;221.0333:[C13H6N2O2-H]+;223.087:[C11H10NO4+2H]+H+;238.0382:[C14H6NO3+H]+H+;239.0417:[C13H7N2O3]+ UHFFFAOYSA QVOSMRYNYHXRDM 124.4443748156996 102.971_38.8;155.0496_999.0;164.0551_163.8;174.0244_34.0;195.0337_21.2;210.0442_87.9;220.0282_203.8;221.0333_40.0;223.087_21.6;238.0382_287.7;239.0417_26.4 11 25 288 288_CNP0072259 0.7976325485279083 0.6569605304226621 InChI=1S/C16H18O9/c1-22-10-6-9(7-11(23-2)15(10)20)4-5-14(19)25-12(8-13(17)18)16(21)24-3/h4-7,12,20H,8H2,1-3H3,(H,17,18) 720.0;1584.0;820.0;1684.0;1584.0;1324.0;1224.0;708.0;448.0 2 164.0551:[C]=[C]c1[c]c(c(c([c]1)O[C])[O])[O];174.0244:[C]([C]C(=O)[O])(C(=O)O[C])O[C]=O;192.035:[C](=[C]c1[c]c(c(c([c]1)O[C])[O])[O])[C]=O;195.0337:[C](=[C][c])C(=O)O[C]([C][C]=O)C(=O)O[C];210.0442:[C](=[C]c1[c]c(c(c([c]1)O[C])[O])[O])C(=O)[O];220.0282:[C](=[C]c([c])[c])C(=O)O[C]([C][C]=O)C(=O)O[C];221.0333:[C](=[C]c([c])[c])C(=O)O[C]([C][C]=O)C(=O)O[C];238.0382:[C](=[C]c([c])[c])C(=O)O[C]([C]C(=O)[O])C(=O)O[C];239.0417:[C](=[C]c([c])[c])C(=O)O[C]([C]C(=O)[O])C(=O)O[C] 354.09508215599993 CNP0320094 C16H18O9 164.0551:[C9H8O3]+;174.0244:[C6H7O6-H]+;192.035:[C10H8O4]+;195.0337:[C9H7O5]+;210.0442:[C10H8O5+H]+H+;220.0282:[C11H9O5-H]+;221.0333:[C11H9O5]+;238.0382:[C11H11O6-H]+;239.0417:[C11H11O6]+ UHFFFAOYSA UBQMBIFYXNOHMG 123.77596628810072 164.0551_163.8;174.0244_34.0;192.035_55.9;195.0337_21.2;210.0442_87.9;220.0282_203.8;221.0333_40.0;238.0382_287.7;239.0417_26.4 9 25 288 288_CNP0320094 0.8054557527522368 0.6559171504067121 InChI=1S/C18H14N2O6/c21-16(20-6-5-19-18(20)23)10-25-12-3-4-13-14(8-12)26-15(17(13)22)9-11-2-1-7-24-11/h1-4,7-9H,5-6,10H2,(H,19,23) 1117.0;1080.0;460.0;1860.0;1201.0;2034.0;1224.0;1160.0;696.0 2 151.0073:c([c])([c])O[C]C([N]C(=[N])[O])=O;155.0496:[C]1[C]N=C(N1C([C]O[c])=O)[O];164.0551:[c]1[c]c([c]c2c1C([C]O2)=O)O[C];174.0244:[c]1[c]c([c]c2c1C(C(=[C])O2)=O)O[C];192.035:[c]1[c]c([c]c2c1C([C]O2)=O)O[C][C]=O;195.0337:[c]1[c][c]oc1[C]=[C]C(c2[c][c][c][c][c]2)=O;210.0442:[c]1[c][c]oc1[C]=C2C(c3[c][c][c][c]c3O2)=O;238.0382:[c]([c])[c][C]=C1C(c2[c][c]c([c]c2O1)O[C][C]=O)=O;239.0417:[c]1[c][c]oc1[C]=[C]Oc2[c]c([c][c][c]2)O[C][C]=O 354.08518616799995 CNP0407028 C18H14N2O6 151.0073:[C6H5N2O3-2H]+;155.0496:[C6H7N2O3]+;164.0551:[C9H5O3+2H]+H+;174.0244:[C10H6O3]+;192.035:[C10H5O4+2H]+H+;195.0337:[C13H7O2]+;210.0442:[C13H7O3-H]+;238.0382:[C14H8O4-2H]+;239.0417:[C14H9O4-2H]+ UHFFFAOYSA ZKBOLDHBCKQXPS 123.57938618366612 151.0073_18.4;155.0496_999.0;164.0551_163.8;174.0244_34.0;192.035_55.9;195.0337_21.2;210.0442_87.9;238.0382_287.7;239.0417_26.4 9 25 288 288_CNP0407028 0.809178423996978 0.6555594437508709 InChI=1S/C16H18O9/c1-14(21)11-10(18)8-7(5-4-6(9(8)17)12(19)24-3)25-16(11,23)15(2,22)13(14)20/h4-5,11,13,17,20-23H,1-3H3 1668.0;708.0;1492.0;1144.0;1044.0;796.0;1572.0;1920.0;1068.0;1551.0 2 138.991:c1([c]O[C]([C]C1=O)[O])[c][O];151.0073:[c]1[c]c(c([c]c1[O])[O])C(=O)[O];164.0551:[c]1[c]c(c(c([c]1)[C])[O])C(=O)O[C];192.035:c([c])(c(c([c][c])C([C])=O)[O])C(=O)O[C];195.0337:[c]1[c]c(c(c(c1[O])[C]=O)[O])C(=O)O[C];210.0442:[c]1[c]c(c([c]c1O[C]([C])[O])[O])C(=O)O[C];220.0282:[c]1[c][c]c(c2c1OC([C]C2=O)([C]([C])[O])[O])[O];221.0333:[c]1[c][c]c(c2c1OC([C]C2=O)([C]([C])[O])[O])[O];238.0382:[c]1[c]c(c(c2c1O[C]([C]C2=O)[O])[O])C(=O)O[C];239.0417:[c]([c])c1[c]C([C]2[C]([C](C([C])(C2([O])O1)[O])[O])[O])=O 354.09508215599993 CNP0203408 C16H18O9 138.991:[C6H3O4]+;151.0073:[C7H3O4]+;164.0551:[C9H6O3+H]+H+;192.035:[C10H7O4]+H+;195.0337:[C9H6O5]+H+;210.0442:[C10H8O5+H]+H+;220.0282:[C11H9O5-H]+;221.0333:[C11H9O5]+;238.0382:[C11H8O6+H]+H+;239.0417:[C11H11O6]+ UHFFFAOYSA JOUVDNGXZAUASQ 123.51199174378108 138.991_17.6;151.0073_18.4;164.0551_163.8;192.035_55.9;195.0337_21.2;210.0442_87.9;220.0282_203.8;221.0333_40.0;238.0382_287.7;239.0417_26.4 10 25 288 288_CNP0203408 0.8088791347686187 0.6487742660110837 InChI=1S/C16H18O9/c1-14(22)5-15(23)10(18)7-3-6(25-2)4-8(17)9(7)11(19)16(15,24)13(21)12(14)20/h3-4,12-13,17,20-24H,5H2,1-2H3 1756.0;1920.0;1656.0;1256.0;1439.0;796.0;1584.0;1920.0;1920.0;1539.0;1392.0 2 138.991:[c]1[c]C([C]([C](C1=O)[O])[O])=O;151.0073:c1([c])[c]C([C]([C](C1=O)[O])[O])=O;164.0551:c1([c]c(c(c([c]1)[O])[C]=O)[C])O[C];174.0244:[C]([C][O])(C([C]=O)([C]([C]=O)[O])[O])[O];192.035:[c]([c]c([c]c([c])C([C]([C])[O])=O)[O])O[C];195.0337:c1([c])c([c][O])C([C](C([C])(C1=O)[O])[O])=O;210.0442:[c]([c]c(c([c][c])C([C]([C][O])[O])=O)[O])O[C];220.0282:[c]1[c]c2c(c([c]1)[O])C([C](C([C])(C2=O)[O])[O])=O;221.0333:c1([c]c2c(c([c]1)[O])C([C]([C]([C]2)[O])[O])=O)O[C];238.0382:c1([c]c2c(c([c]1)[O])C([C]([C](C2=O)[O])[O])=O)O[C];239.0417:[c]1[c]C(C2([C]C([C])([C][C](C2(C1=O)[O])[O])[O])[O])=O 354.09508215599993 CNP0190857 C16H18O9 138.991:[C6H2O4]+H+;151.0073:[C7H3O4]+;164.0551:[C9H6O3+H]+H+;174.0244:[C6H6O6]+;192.035:[C10H9O4-H]+;195.0337:[C9H6O5]+H+;210.0442:[C10H9O5]+H+;220.0282:[C11H5O5+2H]+H+;221.0333:[C11H8O5]+H+;238.0382:[C11H8O6+H]+H+;239.0417:[C11H10O6]+H+ UHFFFAOYSA XICPGXMHBSJNAL 122.23361672384137 138.991_17.6;151.0073_18.4;164.0551_163.8;174.0244_34.0;192.035_55.9;195.0337_21.2;210.0442_87.9;220.0282_203.8;221.0333_40.0;238.0382_287.7;239.0417_26.4 11 25 288 288_CNP0190857 0.8090657812031407 0.6487742660110837 InChI=1S/C16H18O9/c1-14(22)5-15(23)10(18)7-3-6(17)4-8(25-2)9(7)11(19)16(15,24)13(21)12(14)20/h3-4,12-13,17,20-24H,5H2,1-2H3 1756.0;1920.0;1656.0;1256.0;1439.0;796.0;1584.0;1920.0;1920.0;1539.0;1392.0 2 138.991:[c]1[c]C([C]([C](C1=O)[O])[O])=O;151.0073:c1([c])[c]C([C]([C](C1=O)[O])[O])=O;164.0551:c1([c]c(c(c([c]1)O[C])[C]=O)[C])[O];174.0244:[C]([C][O])(C([C]=O)([C]([C]=O)[O])[O])[O];192.035:[c]([c]c([c]c([c])C([C]([C])[O])=O)O[C])[O];195.0337:c1([c])c([c]O[C])C([C]([C](C1=O)[O])[O])=O;210.0442:[c]([c]c(c([c][c])C([C]([C][O])[O])=O)O[C])[O];220.0282:c1([c]c2c([c][c]1)C([C](C([C])(C2=O)[O])[O])=O)[O];221.0333:c1([c]c2c(c([c]1)O[C])C([C]([C]([C]2)[O])[O])=O)[O];238.0382:c1([c]c2c(c([c]1)O[C])C([C]([C](C2=O)[O])[O])=O)[O];239.0417:[c]1[c]C(C2([C]C([C])([C][C](C2(C1=O)[O])[O])[O])[O])=O 354.09508215599993 CNP0278335 C16H18O9 138.991:[C6H2O4]+H+;151.0073:[C7H3O4]+;164.0551:[C9H6O3+H]+H+;174.0244:[C6H6O6]+;192.035:[C10H9O4-H]+;195.0337:[C9H6O5]+H+;210.0442:[C10H9O5]+H+;220.0282:[C11H5O5+2H]+H+;221.0333:[C11H8O5]+H+;238.0382:[C11H8O6+H]+H+;239.0417:[C11H10O6]+H+ UHFFFAOYSA LCDOLKBYHYLJIC 122.23361672384137 138.991_17.6;151.0073_18.4;164.0551_163.8;174.0244_34.0;192.035_55.9;195.0337_21.2;210.0442_87.9;220.0282_203.8;221.0333_40.0;238.0382_287.7;239.0417_26.4 11 25 288 288_CNP0278335 0.8084757333023235 0.6317949164229725 InChI=1S/C16H18O9/c17-9-2-1-7(3-10(9)18)4-11(19)13(21)8-5-16(25,15(23)24)6-12(20)14(8)22/h1-3,8,12,14,17-18,20,22,25H,4-6H2,(H,23,24) 696.0;2020.0;1672.0;2120.0;796.0;1639.0;1684.0;1584.0;1772.0;908.0;1056.0 2 151.0073:[c]([c]c([c][O])[O])[C]C([C]=O)=O;164.0551:[c]1[c]c([c]c([c]1)[O])[C]C([C]=O)=O;174.0244:[c]1[c]c([c]c([c]1)[O])[C]C(C([C])=O)=O;192.035:[c]1[c]c([c]c(c1[O])[O])[C]C(C([C])=O)=O;195.0337:[c]([c])[C]C(C([C][C][C](C(=O)[O])[O])=O)=O;210.0442:[c][C]C(C([C]1[C][C]([C][C]([C]1[O])[O])[O])=O)=O;220.0282:[c][c]c([c])[C]C(C([C][C][C](C(=O)[O])[O])=O)=O;221.0333:[c]1[c]c([c]c(c1[O])[O])[C]C(C([C][C][O])=O)=O;223.087:[c]1[c]c([c]c(c1[O])[O])[C][C]C([C]([C])[C][O])=O;238.0382:[c][C]C(C([C]1[C]C([C][C][C]1[O])(C(=O)[O])[O])=O)=O;239.0417:[c][C]C(C([C]1[C]C([C][C][C]1[O])(C(=O)[O])[O])=O)=O 354.09508215599993 CNP0338069 C16H18O9 151.0073:[C7H5O4-2H]+;164.0551:[C9H5O3+2H]+H+;174.0244:[C10H6O3]+;192.035:[C10H8O4]+;195.0337:[C9H8O5-H]+;210.0442:[C10H11O5-H]+;220.0282:[C11H10O5-2H]+;221.0333:[C11H10O5-H]+;223.087:[C12H12O4+2H]+H+;238.0382:[C11H11O6-H]+;239.0417:[C11H11O6]+ UHFFFAOYSA CRCIZSZSCLGURH 119.03458831210432 151.0073_18.4;164.0551_163.8;174.0244_34.0;192.035_55.9;195.0337_21.2;210.0442_87.9;220.0282_203.8;221.0333_40.0;223.087_21.6;238.0382_287.7;239.0417_26.4 11 25 288 288_CNP0338069 0.7950095371419725 0.6132379966974768 InChI=1S/C18H14N2O6/c1-19(2)18(22)25-13-7-8-14-15(10-13)26-16(17(14)21)9-11-3-5-12(6-4-11)20(23)24/h3-10H,1-2H3 708.0;1529.0;1017.0;1684.0;2648.0;865.0;1056.0;1529.0;2032.0;808.0 2 91.0539:[c]1[c]c([c][c][c]1)[C];102.971:[c][C]=C1C([c][c]O1)=O;155.0496:[c]([c]c([c])[O])OC(N([C])[C])=O;174.0244:[c]1[c]c([c][c]c1N(=O)=O)[C]=[C][C]=O;192.035:[c]1[c]c([c][c]c1N(=O)=O)[C]=C([C]=O)[O];195.0337:[c]1[c]c([c][c][c]1)[C]=C2C(c([c])c([c])O2)=O;210.0442:[c][c]c([c])[C]=C1C(c2[c][c]c([c]c2O1)[O])=O;223.087:[c]1[c]c([c][c][c]1)[C]=C2C(c3[c][c][c][c]c3O2)=O;238.0382:[c]1[c]c([c][c]c1N(=O)=O)[C]=[C]Oc2[c][c][c][c][c]2;239.0417:[c][c]c([c])[C]=C1C(c2[c][c]c([c]c2O1)O[C]=O)=O 354.085186168 CNP0183843 C18H14N2O6 91.0539:[C7H5+H]+H+;102.971:[C6HO2-2H]+;155.0496:[C7H7NO3+H]+H+;174.0244:[C9H5NO3-H]+;192.035:[C9H5NO4]+H+;195.0337:[C13H7O2]+;210.0442:[C13H7O3-H]+;223.087:[C15H8O2+2H]+H+;238.0382:[C14H8NO3]+;239.0417:[C14H7O4]+ UHFFFAOYSA ZAEMBUJSCFOTTE 115.53833463476968 91.0539_223.8;102.971_38.8;155.0496_999.0;174.0244_34.0;192.035_55.9;195.0337_21.2;210.0442_87.9;223.087_21.6;238.0382_287.7;239.0417_26.4 10 25 288 288_CNP0183843 0.7812607061177399 0.6132379966974768 InChI=1S/C18H14N2O6/c1-19(2)18(22)25-13-6-7-14-15(10-13)26-16(17(14)21)9-11-4-3-5-12(8-11)20(23)24/h3-10H,1-2H3 708.0;1529.0;1017.0;1684.0;2648.0;865.0;1056.0;1529.0;2032.0;808.0 2 91.0539:[c]1[c][c][c][c]c1[C];102.971:[c][C]=C1C([c][c]O1)=O;155.0496:[c]([c]c([c])[O])OC(N([C])[C])=O;174.0244:[c]1[c][c]c([c]c1[C]=[C][C]=O)N(=O)=O;192.035:[c]1[c][c]c([c]c1[C]=C([C]=O)[O])N(=O)=O;195.0337:[c]1[c][c][c][c]c1[C]=C2C(c([c])c([c])O2)=O;210.0442:[c]([c])c([c])[C]=C1C(c2[c][c]c([c]c2O1)[O])=O;223.087:[c]1[c][c][c][c]c1[C]=C2C(c3[c][c][c][c]c3O2)=O;238.0382:[c]1[c][c]c([c]c1[C]=[C]Oc2[c][c][c][c][c]2)N(=O)=O;239.0417:[c]([c])c([c])[C]=C1C(c2[c][c]c([c]c2O1)O[C]=O)=O 354.085186168 CNP0262858 C18H14N2O6 91.0539:[C7H5+H]+H+;102.971:[C6HO2-2H]+;155.0496:[C7H7NO3+H]+H+;174.0244:[C9H5NO3-H]+;192.035:[C9H5NO4]+H+;195.0337:[C13H7O2]+;210.0442:[C13H7O3-H]+;223.087:[C15H8O2+2H]+H+;238.0382:[C14H8NO3]+;239.0417:[C14H7O4]+ UHFFFAOYSA BIUNQGQTMUZCHR 115.53833463476968 91.0539_223.8;102.971_38.8;155.0496_999.0;174.0244_34.0;192.035_55.9;195.0337_21.2;210.0442_87.9;223.087_21.6;238.0382_287.7;239.0417_26.4 10 25 288 288_CNP0262858 0.7794208645546936 0.6042163547587287 InChI=1S/C18H16N2O6/c21-15(22)10-14(18(25)26)20-17(24)12-8-4-5-9-13(12)19-16(23)11-6-2-1-3-7-11/h1-9,14H,10H2,(H,19,23)(H,20,24)(H,21,22)(H,25,26)/p-2 1584.0;1224.0;1073.0;1729.0;1629.0;665.0;1572.0;908.0;1672.0;853.0 2 91.0539:[c]1[c][c][c]c([c]1)[C];138.991:[C]([C]C(=O)[O-])(C(=O)[O])N=[C];155.0496:[c]([c])[c]C(=N[C]([C])C(=O)[O])[O];164.0551:[c]1[c][c]c(c([c]1)N=[C][O-])C(=[N])[O];192.035:[c][c][c][c][C]=N[C]([C]C(=O)[O-])C(=O)[O];210.0442:[c][c][c][c]C(=N[C]([C]C(=O)[O-])C(=O)[O])[O];220.0282:[c]([c])[c]c([c])C(=N[C]([C]C(=O)[O-])C(=O)[O])[O];221.0333:[c]([c])[c]c([c])C(=N[C]([C]C(=O)[O-])C(=O)[O])[O];223.087:[c]1[c][c][c]c([c]1)[C]=Nc2[c][c][c][c]c2C(=[N])[O];239.0417:c([c])([c]N=[C][O-])C(=N[C]([C]C(=O)[O-])C(=O)[O])[O] 354.08628332782 CNP0044082 C18H14N2O6-2 91.0539:[C7H5+H]+H+;138.991:[C5H3NO4-2H]+;155.0496:[C7H7NO3+H]+H+;164.0551:[C8H5N2O2+2H]+H+;192.035:[C9H6NO4]+;210.0442:[C9H8NO5]+;220.0282:[C10H8NO5-2H]+;221.0333:[C10H8NO5-H]+;223.087:[C14H10N2O]+H+;239.0417:[C9H6N2O6]+H+ UHFFFAOYSA MTYPLLWVQYHCDM 113.83859409212948 91.0539_223.8;138.991_17.6;155.0496_999.0;164.0551_163.8;192.035_55.9;210.0442_87.9;220.0282_203.8;221.0333_40.0;223.087_21.6;239.0417_26.4 10 25 288 288_CNP0044082 0.7597950365670556 0.594607279105555 InChI=1S/C15H16ClFN4O3/c16-9-4-20-21(6-9)13-14(22)12(11-7-23-15(13)24-11)19-3-8-1-2-18-5-10(8)17/h1-2,4-6,11-15,19,22H,3,7H2 1527.0;2020.0;686.0;908.0;808.0;853.0;1668.0 2 84.9601:c([c])([c][n])Cl;155.0496:[C]12[C]O[C]([C][C]([C]1[N][C])[O])O2;174.0244:c1([c]nn([c]1)[C][C](O[C])[O])Cl;210.0442:[c]([c])[C][N][C][C]([C]n1[c]c([c]n1)Cl)[O];223.087:[c]1[c]nn([c]1)[C]2[C]([C]([C]3[C]O[C]2O3)[N][C])[O];238.0382:c1([c]nn([c]1)[C]2[C][C]([C]3[C]O[C]2O3)[N][C])Cl;239.0417:c1([c]nn([c]1)[C]2[C][C]([C]3[C]O[C]2O3)[N][C])Cl 354.0894962719999 CNP0356696 C15H16ClFN4O3 84.9601:[C3H2ClN-2H]+;155.0496:[C7H11NO3-2H]+;174.0244:[C6H6ClN2O2]+H+;210.0442:[C9H10ClN3O-H]+;223.087:[C10H13N3O3]+;238.0382:[C10H11ClN3O2-2H]+;239.0417:[C10H11ClN3O2-H]+ UHFFFAOYSA WAHXZVPDHXJRQB 112.02817692240724 84.9601_147.9;155.0496_999.0;174.0244_34.0;210.0442_87.9;223.087_21.6;238.0382_287.7;239.0417_26.4 7 25 288 288_CNP0356696 0.7480708660739591 0.5864666089770528 InChI=1S/C15H18N2O6S/c18-14(19)5-16-15(20)10-4-9(11(6-24)17(10)21)8-1-2-12-13(3-8)23-7-22-12/h1-3,9-11,21,24H,4-7H2,(H,16,20)(H,18,19) 1473.0;1373.0;1729.0;1616.0;1058.0;1646.0;1546.0;1672.0;1201.0 2 91.0539:[c]1[c]c([c][c][c]1)[C];155.0496:[c]([c])[C]1[C][C]N([C]1[C][S])[O];164.0551:[C]([C])(C(=[N])[O])N([C][C][S])[O];192.035:[c]1[c]c([c][c][c]1)[C]([C])[C]([C][S])[N][O];195.0337:[c]1[c]c([c][c]c1[O])[C][C]([C][S])[N][O];210.0442:c([c])([c])[C]1[C][C](C(=[N])[O])N([C]1[C][S])[O];223.087:[c]1[c]c([c]c2c1O[C]O2)[C]([C][C])[C][C][S];238.0382:[c]([c])[C]1[C][C](C(=N[C]C(=O)[O])[O])[N][C]1[C][S];239.0417:[c]([c])[C]1[C][C](C(=N[C]C(=O)[O])[O])[N][C]1[C][S] 354.088557296 CNP0046751 C15H18N2O6S 91.0539:[C7H4+2H]+H+;155.0496:[C7H10NOS-H]+;164.0551:[C5H9N2O2S+2H]+H+;192.035:[C10H11NOS-H]+;195.0337:[C9H9NO2S]+;210.0442:[C9H12N2O2S-2H]+;223.087:[C12H13O2S+H]+H+;238.0382:[C10H12N2O3S-2H]+;239.0417:[C10H12N2O3S-H]+ UHFFFAOYSA IFPDMYFQTNXKKD 110.4944176404915 91.0539_223.8;155.0496_999.0;164.0551_163.8;192.035_55.9;195.0337_21.2;210.0442_87.9;223.087_21.6;238.0382_287.7;239.0417_26.4 9 25 288 288_CNP0046751 0.7600610519583807 0.585211992143971 InChI=1S/C16H18O9/c17-9-3-1-2-8(13(9)21)4-5-12(20)25-14-10(18)6-16(24,15(22)23)7-11(14)19/h1-5,10-11,14,17-19,21,24H,6-7H2,(H,22,23) 696.0;2020.0;1672.0;796.0;1639.0;1684.0;1584.0;1684.0;1784.0;360.0;1144.0 2 138.991:[C](=[C][c]c([c][O])[O])C(=O)[O];151.0073:[C](=[C]c([c])c([c][O])[O])C(=O)[O];164.0551:[c]1[c][c]c(c(c1[C]=[C][C]=O)[O])[O];174.0244:[C]([C][C](C(=O)[O])[O])([C]O[C]=O)[O];192.035:[c]1[c][c]c(c(c1[C]=[C]C(=O)O[C])[O])[O];195.0337:[C](=[C]c([c])c([c][O])[O])C(=O)O[C][C][O];210.0442:[C](=[C][c])C(=O)O[C]1[C]([C][C]([C][C]1[O])[O])[O];221.0333:[c]1[c][c]c(c(c1[C]=[C]C(=O)O[C][C][O])[O])[O];223.087:[c]1[c][c]c(c(c1[C]=[C][C]O[C][C]([C])[O])[O])[O];238.0382:[C](=[C][c])C(=O)O[C]1[C][C]C([C][C]1[O])(C(=O)[O])[O];239.0417:[C](=[C][c])C(=O)O[C]1[C][C]C([C][C]1[O])(C(=O)[O])[O] 354.09508215599993 CNP0205371 C16H18O9 138.991:[C6H4O4-H]+;151.0073:[C7H5O4-2H]+;164.0551:[C9H7O3]+H+;174.0244:[C6H7O6-H]+;192.035:[C10H8O4]+;195.0337:[C9H8O5-H]+;210.0442:[C10H11O5-H]+;221.0333:[C11H10O5-H]+;223.087:[C12H12O4+2H]+H+;238.0382:[C11H11O6-H]+;239.0417:[C11H11O6]+ UHFFFAOYSA MUFNHZJDHKPFLB 110.25803903988346 138.991_17.6;151.0073_18.4;164.0551_163.8;174.0244_34.0;192.035_55.9;195.0337_21.2;210.0442_87.9;221.0333_40.0;223.087_21.6;238.0382_287.7;239.0417_26.4 11 25 288 288_CNP0205371 0.7562146441340849 0.568045950803098 InChI=1S/C20H18O4S/c21-19-16-9-8-14(23-20(22)13-5-2-1-3-6-13)11-17(16)24-18(19)12-15-7-4-10-25-15/h4,7-13H,1-3,5-6H2 1504.0;1506.0;1606.0;1745.0;2132.0;1594.0;2132.0;1494.0;1967.0;1932.0;1504.0;1404.0 2 120.9799:c([c])([C]=[C][C]=O)s[c];136.0764:[C]1[C][C][C][C]([C]1)[C]O[c][c];138.991:c([c])([C]=C([C]=O)[O])s[c];164.0551:[c]1[c]c([c]c([c]1)[O])OC([C][C])=O;174.0244:[c]1[c]c([c][c]c1[C]=O)OC([C][C])=O;192.035:[c]1[c]c([c]c(c1[C]=O)[O])OC([C][C])=O;195.0337:[c]([c][c])[c][C]=C1C(c2[c][c][c][c]c2O1)=O;210.0442:[c]([c][c])[c][C]=C1C(c2[c][c]c([c]c2O1)[O])=O;220.0282:[c]1[c]c([c]c2c1C(C(=[C]c([c])s)O2)=O)[O];223.087:[C]1[C][C][C][C]([C]1)C(=O)O[c][c]c([c][C]=O)[O];238.0382:[c]([c][c])[c][C]=C1C(c2[c][c]c([c]c2O1)O[C]=O)=O;239.0417:[c]([c][c])[c][C]=C1C(c2[c][c]c([c]c2O1)O[C]=O)=O 354.09258005600003 CNP0055687 C20H18O4S 120.9799:[C6H3OS-2H]+;136.0764:[C9H12O]+;138.991:[C6H3O2S]+;164.0551:[C9H6O3+H]+H+;174.0244:[C10H6O3]+;192.035:[C10H6O4+H]+H+;195.0337:[C13H7O2]+;210.0442:[C13H7O3-H]+;220.0282:[C11H5O3S+2H]+H+;223.087:[C12H12O4+2H]+H+;238.0382:[C14H7O4-H]+;239.0417:[C14H7O4]+ UHFFFAOYSA YABWSBWACJQWAP 107.0238365940515 120.9799_19.2;136.0764_24.8;138.991_17.6;164.0551_163.8;174.0244_34.0;192.035_55.9;195.0337_21.2;210.0442_87.9;220.0282_203.8;223.087_21.6;238.0382_287.7;239.0417_26.4 12 25 288 288_CNP0055687 0.7541771690859826 0.5628127937259716 InChI=1S/C16H18O9/c17-9-3-8(4-10(18)5-9)1-2-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23) 696.0;2020.0;1672.0;796.0;1639.0;1684.0;1584.0;360.0;1056.0 2 164.0551:[C](=[C]c1[c]c([c]c([c]1)[O])[O])[C]=O;174.0244:[C](=[C]c1[c][c][c]c([c]1)[O])C(=O)O[C];192.035:[C](=[C]c1[c]c([c]c([c]1)[O])[O])C(=O)O[C];195.0337:[C](=[C][c][c])C(=O)O[C][C][C](C(=O)[O])[O];210.0442:[C](=[C][c])C(=O)O[C]1[C][C]([C][C]([C]1[O])[O])[O];221.0333:[C](=[C]c1[c]c([c]c([c]1)[O])[O])C(=O)O[C][C][O];223.087:[C](=[C]c1[c]c([c]c([c]1)[O])[O])[C]O[C]([C])[C][O];238.0382:[C](=[C][c])C(=O)O[C]1[C]C([C][C][C]1[O])(C(=O)[O])[O];239.0417:[C](=[C][c])C(=O)O[C]1[C]C([C][C][C]1[O])(C(=O)[O])[O] 354.09508215599993 CNP0221792 C16H18O9 164.0551:[C9H7O3]+H+;174.0244:[C10H5O3]+H+;192.035:[C10H8O4]+;195.0337:[C9H8O5-H]+;210.0442:[C10H11O5-H]+;221.0333:[C11H10O5-H]+;223.087:[C12H12O4+2H]+H+;238.0382:[C11H11O6-H]+;239.0417:[C11H11O6]+ UHFFFAOYSA SNJMEIIRYSEQFZ 106.03787313968384 164.0551_163.8;174.0244_34.0;192.035_55.9;195.0337_21.2;210.0442_87.9;221.0333_40.0;223.087_21.6;238.0382_287.7;239.0417_26.4 9 25 288 288_CNP0221792 0.7416954827260315 0.4348714068066122 InChI=1S/C15H18N2O6S/c1-17-6-5-9-10(15(17)18)11(21-2)12-13(23-7-22-12)14(9)24(19,20)16-8-3-4-8/h8,16H,3-7H2,1-2H3 925.0;2120.0;2020.0;1125.0;1967.0;1889.0;968.0;1932.0 2 102.971:[N]([C])S([c])(=O)=O;136.0764:[C]1[C][c]c([c]O[C])[C]N1[C];155.0496:c([c]C([N][C])=O)([c]O[C])O[C];164.0551:c1([C])[c]c(c2c([c]1)O[C]O2)O[C];174.0244:[C]([C])([C])[N]S([c][c]O[C])(=O)=O;192.035:c1([C])c(c(c2c([c]1)O[C]O2)O[C])[C]=O;220.0282:c1([c]O[C])c([c]S([N][C])(=O)=O)O[C]O1;223.087:c1([C])c(c(c2c([c]1)O[C]O2)O[C])C([N][C])=O 354.088557296 CNP0406597 C15H18N2O6S 102.971:[C2H2NO2S-H]+;136.0764:[C8H10NO]+;155.0496:[C7H8NO3]+H+;164.0551:[C9H7O3]+H+;174.0244:[C6H8NO3S]+;192.035:[C10H7O4]+H+;220.0282:[C7H7NO5S+2H]+H+;223.087:[C11H10NO4+2H]+H+ UHFFFAOYSA JEAFPDHFJSTEGE 81.9328195468977 102.971_38.8;136.0764_24.8;155.0496_999.0;164.0551_163.8;174.0244_34.0;192.035_55.9;220.0282_203.8;223.087_21.6 8 25 288 288_CNP0406597 0.6645823872577581 0.4185230282255205 InChI=1S/C18H14N2O6/c1-9(21)26-13-8-7-11(18(23)25-3)15-16(13)20-14-10(17(22)24-2)5-4-6-12(14)19-15/h4-8H,1-3H3 1226.0;2450.0;1672.0;1584.0;1584.0;1772.0;1326.0;1586.0 2 151.0073:[c]([c][c]C(=O)O[C])[c]O[C]=O;164.0551:[c]1[c][c]c(c(c1C(=O)O[C])[n])[n];174.0244:[c]1[c]c(c([c]c1OC([C])=O)[n])[C]=O;192.035:[c]1[c]c([c][c]c1OC([C])=O)C(=O)O[C];195.0337:C([C])(=O)O[c]c(c([c]C(=O)O[C])[n])[n];210.0442:[c]([c])c1[c]nc2c([c][c][c]c2n1)OC([C])=O;238.0382:[c]([c])c1[c]nc2c([c][c]c(c2n1)[C]=O)OC([C])=O;239.0417:[c]([c])c1[c]nc2c([c][c]c(c2n1)[C]=O)OC([C])=O 354.08518616799995 CNP0412434 C18H14N2O6 151.0073:[C7H5O4-2H]+;164.0551:[C8H6N2O2+H]+H+;174.0244:[C9H4NO3]+;192.035:[C10H8O4]+;195.0337:[C8H6N2O4]+H+;210.0442:[C12H7N2O2-H]+;238.0382:[C13H6N2O3]+;239.0417:[C13H6N2O3]+H+ UHFFFAOYSA XYTNWSBLYHTVSO 78.85267049316924 151.0073_18.4;164.0551_163.8;174.0244_34.0;192.035_55.9;195.0337_21.2;210.0442_87.9;238.0382_287.7;239.0417_26.4 8 25 288 288_CNP0412434 0.6671026892054303 0.4078878742954663 InChI=1S/C17H19ClO6/c1-8-5-9(19)6-12(23-4)17(8)16(20)13-10(21-2)7-11(22-3)14(18)15(13)24-17/h7-8,12H,5-6H2,1-4H3 1034.0;1762.0;1156.0;1256.0;1068.0;1046.0;1784.0 2 138.991:[c]1[c]c(c([c][c]1)Cl)O[C];164.0551:c1([c]c([c][c]c1[C]=O)O[C])O[C];174.0244:[C]1([C])[C]C([C][C]C12C([c][c]O2)=O)=O;192.035:c1([c]c([c]c2c1C([C]O2)=O)O[C])O[C];223.087:[C]1([C])[C]C([C][C](C12C([c]c([c])O2)=O)O[C])=O;238.0382:[C]([C])([C])[C]1C(c2[c][c]c(c(c2O1)Cl)O[C])=O;239.0417:[C]([C])([C])[C]1C(c2[c][c]c(c(c2O1)Cl)O[C])=O 354.087016008 CNP0169644 C17H19ClO6 138.991:[C7H3ClO]+H+;164.0551:[C9H7O3]+H+;174.0244:[C10H8O3-2H]+;192.035:[C10H7O4]+H+;223.087:[C12H12O4+2H]+H+;238.0382:[C12H9ClO3+H]+H+;239.0417:[C12H9ClO3+2H]+H+ UHFFFAOYSA IIUZTXTZRGLYTI 76.84893298786089 138.991_17.6;164.0551_163.8;174.0244_34.0;192.035_55.9;223.087_21.6;238.0382_287.7;239.0417_26.4 7 25 288 288_CNP0169644 0.6658678423780212 0.3741554224255649 InChI=1S/C18H14N2O6/c21-15(19-13-7-3-1-5-11(13)17(23)24)9-10-16(22)20-14-8-4-2-6-12(14)18(25)26/h1-10H,(H,19,21)(H,20,22)(H,23,24)(H,25,26) 1937.0;1529.0;1772.0;1784.0;1684.0;1772.0;1529.0 2 136.0764:[c]([c][c])[c][c]N=C([C]=[C])[O];164.0551:[c]([c])[c][c]N=C([C]=[C]C(=[N])[O])[O];192.035:[c]([c])c([c]C(=O)[O])N=C([C]=[C][C][O])[O];195.0337:[C](=[C]C(=N[c]c([c])C(=O)[O])[O])C(=[N])[O];210.0442:[c]1[c][c][c]c([c]1)N=C([C]=[C]C(=N[c][c])[O])[O];238.0382:[c]1[c][c]c(c([c]1)N=C([C]=[C][C]=N[c][c])[O])C(=O)[O];239.0417:[c]1[c][c]c(c([c]1)N=C([C]=[C][C]=N[c][c])[O])C(=O)[O] 354.08518616799995 CNP0432982 C18H14N2O6 136.0764:[C8H7NO+2H]+H+;164.0551:[C8H7N2O2]+H+;192.035:[C9H7NO4-H]+;195.0337:[C8H6N2O4]+H+;210.0442:[C12H8N2O2-2H]+;238.0382:[C13H8N2O3-2H]+;239.0417:[C13H8N2O3-H]+ UHFFFAOYSA PZWAOAJYFINXQO 70.49350274187991 136.0764_24.8;164.0551_163.8;192.035_55.9;195.0337_21.2;210.0442_87.9;238.0382_287.7;239.0417_26.4 7 25 288 288_CNP0432982 0.6213709299283952 0.3302989941420609 InChI=1S/C18H14N2O6/c21-7-19-12-3-10-5-15(25)16(26)6-11(10)17(18(12)20-8-22)9-1-2-13(23)14(24)4-9/h1-8,23-26H,(H,19,21)(H,20,22) 1684.0;1629.0;1584.0;1772.0;1772.0 2 164.0551:[c]1[c]c(c([c][c]1)N=[C][O])N=[C][O];174.0244:[c]1[c]c(c([c]c1[c][c]N=[C][O])[O])[O];210.0442:[c]1[c]c([c]c([c]1)[O])-[c]c2[c]c(c([c][c]2)[O])[O];238.0382:c([c])([c])-c1c2[c]c(c([c]c2[c][c]c1N=[C][O])[O])[O];239.0417:c12[c]c(c(c(-[c])c2[c]c(c([c]1)[O])[O])N=[C][O])N=[C] 354.08518616799995 CNP0376200 C18H14N2O6 164.0551:[C8H5N2O2+2H]+H+;174.0244:[C9H6NO3-2H]+;210.0442:[C13H7O3-H]+;238.0382:[C14H9NO3-H]+;239.0417:[C13H7N2O3]+ UHFFFAOYSA JIBJFCGHEWXKFO 62.2306444157593 164.0551_163.8;174.0244_34.0;210.0442_87.9;238.0382_287.7;239.0417_26.4 5 25 288 288_CNP0376200 0.5952708791399176 0.0687296568547078 InChI=1S/C18H15N3O3S/c22-7-3-8-18-4-9(25-8)20-13-11(18)15-10-6(5-19-12(10)16(13)23)1-2-21(15)14(7)17(18)24/h3,5,7,9,14,17,22,24H,1-2,4H2,(H,19,20,23)/p+1 1449.0;1373.0;1920.0 2 151.0073:[C]12[C][C]([C]S1)[C]C([C]=O)=[N+]2;195.0337:[C]1([C]=C2[C]([C][C]([N+]=[C])S2)[C]([C]1)[O])[O];223.087:[C]1[C]c2[c][n-]c3c2C(=C4C(C3=O)=[N+][C][C][C]4)[N+]1 354.09068879209 CNP0080005 C18H16N3O3S+ 151.0073:[C7H4NOS]+H+;195.0337:[C9H10NO2S-H]+;223.087:[C13H10N3O-H]+ UHFFFAOYSA ZNHXEXDFGYAQJK 12.949148839075518 151.0073_18.4;195.0337_21.2;223.087_21.6 3 25 288 288_CNP0080005 0.4473493241822666 1.0 InChI=1S/C18H17BrO3/c1-12-4-7-14(8-5-12)16(20)9-6-13-10-15(19)18(22-3)17(11-13)21-2/h4-11H,1-3H3 348.0;348.0;1324.0;708.0;708.0;612.0;2067.0 2 91.0545:[c]1[c]c([C])[c][c][c]1;92.0581:[c]1[c]c([C])[c][c][c]1;225.0966:[c]1[c]c([C])[c][c]c1C([C]=[C]c([c])[c][c]O[C])=O;225.9716:[C]=[C]c1[c]c(c(c([c]1)[O])O[C])Br;226.9766:[C]=[C]c1[c]c(c(c([c]1)[O])O[C])Br;227.9689:c1([C])[c]c(c(c([c]1)O[C])O[C])Br;243.9797:[c]1[c]c([C])[c][c]c1[C][C]=[C][c][c][c]Br 360.03610650400003 CNP0119967 C18H17BrO3 91.0545:[C7H7]+;92.0581:[C7H7]+H+;225.0966:[C15H14O2-H]+;225.9716:[C9H7BrO2]+;226.9766:[C9H7BrO2]+H+;227.9689:[C9H9BrO2]+;243.9797:[C13H10Br-H]+ UHFFFAOYSA CBJMSBDVNIRJJW 164.45769274098976 91.0545_999.0;92.0581_43.6;225.0966_99.9;225.9716_699.3;226.9766_47.2;227.9689_245.2;243.9797_60.8 7 13 291 291_CNP0119967 1.0 0.5520291610861705 InChI=1S/C19H14Cl2O3/c1-11(2)10-23-13-4-5-14-17(9-13)24-18(19(14)22)8-12-3-6-15(20)16(21)7-12/h3-9H,1,10H2,2H3 1920.0;2184.0;1762.0;2284.0;1684.0 2 225.0966:[c]1[c]c([c]c([c]1)O[C]=[C]c([c])[c])O[C]C(=[C])[C];225.9716:[c]1[c]c([c]c(c1Cl)Cl)[C]=C([C]=O)O[c];226.9766:[c]1[c]c([c]c([c]1)Cl)[C]=C2C(c([c])c([c])O2)=O;227.9689:[c]1[c]c([c]c(c1Cl)Cl)[C]=C([C]=O)O[c];243.9797:[c]1[c]c([c]c2c1C(C(=[C]c([c])[c][c]Cl)O2)=O)[O] 360.031999668 CNP0048295 C19H14Cl2O3 225.0966:[C15H13O2]+;225.9716:[C10H4Cl2O2]+;226.9766:[C13H6ClO2-2H]+;227.9689:[C10H4Cl2O2+H]+H+;243.9797:[C13H6ClO3-H]+ UHFFFAOYSA SMNJKMWXFINECL 90.78544215797577 225.0966_99.9;225.9716_699.3;226.9766_47.2;227.9689_245.2;243.9797_60.8 5 13 291 291_CNP0048295 0.6658936465140629 0.5520291610861705 InChI=1S/C19H14Cl2O3/c1-11(2)10-23-14-5-6-15-17(9-14)24-18(19(15)22)7-12-3-4-13(20)8-16(12)21/h3-9H,1,10H2,2H3 1920.0;2184.0;1762.0;2284.0;1684.0 2 225.0966:[c][c][c][C]=[C]Oc1[c]c([c][c][c]1)O[C]C(=[C])[C];225.9716:c([c])([C]=C([C]=O)O[c])c([c]c([c])Cl)Cl;226.9766:[c]1[c]c([C]=C2C(c([c])c([c])O2)=O)c([c][c]1)Cl;227.9689:c([c])([C]=C([C]=O)O[c])c([c]c([c])Cl)Cl;243.9797:[c]1[c]c([c]c2c1C(C(=[C]c([c])c([c])Cl)O2)=O)[O] 360.031999668 CNP0142658 C19H14Cl2O3 225.0966:[C15H13O2]+;225.9716:[C10H4Cl2O2]+;226.9766:[C13H6ClO2-2H]+;227.9689:[C10H4Cl2O2+H]+H+;243.9797:[C13H6ClO3-H]+ UHFFFAOYSA CCHFWWWUCJSBDE 90.78544215797577 225.0966_99.9;225.9716_699.3;226.9766_47.2;227.9689_245.2;243.9797_60.8 5 13 291 291_CNP0142658 0.6659025569203207 0.5345810779637902 InChI=1S/C18H17BrO3/c1-10-8-13(19)9-14(18(10)20)17(15-6-4-11(2)21-15)16-7-5-12(3)22-16/h4-9,17,20H,1-3H3 1500.0;1703.0;1703.0;1803.0 2 225.0966:[c]1[c]c([C])oc1[C]([c][c][c][c])c2[c][c]c([C])o2;225.9716:c1([C])[c]c([c]c([C][c]o)c1[O])Br;226.9766:c1([C])[c]c([c]c([C][c]o)c1[O])Br;227.9689:c1([C])[c]c([c]c([C][c]o)c1[O])Br 360.036106504 CNP0039913 C18H17BrO3 225.0966:[C15H13O2]+;225.9716:[C9H7BrO2]+;226.9766:[C9H7BrO2]+H+;227.9689:[C9H7BrO2+H]+H+ UHFFFAOYSA PUZZITXLWSNODI 87.9159706649161 225.0966_99.9;225.9716_699.3;226.9766_47.2;227.9689_245.2 4 13 291 291_CNP0039913 0.6442404670692905 0.4752533193696356 InChI=1S/C19H14Cl2O3/c1-11(2)10-23-12-6-7-13-17(8-12)24-18(19(13)22)9-14-15(20)4-3-5-16(14)21/h3-9H,1,10H2,2H3 2184.0;1762.0;2284.0;1684.0 2 225.9716:[c]([c])c(c([C]=C([C]=O)O[c])c([c])Cl)Cl;226.9766:[c]1[c][c]c(c([C]=C2C(c([c])c([c])O2)=O)[c]1)Cl;227.9689:[c]([c])c(c([C]=C([C]=O)O[c])c([c])Cl)Cl;243.9797:[c]([c])c([c][C]=C1C(c2[c][c]c([c]c2O1)[O])=O)Cl 360.031999668 CNP0052128 C19H14Cl2O3 225.9716:[C10H4Cl2O2]+;226.9766:[C13H6ClO2-2H]+;227.9689:[C10H4Cl2O2+H]+H+;243.9797:[C13H6ClO3-H]+ UHFFFAOYSA DJIPYPAYGGIAGG 78.15906437102701 225.9716_699.3;226.9766_47.2;227.9689_245.2;243.9797_60.8 4 13 291 291_CNP0052128 0.6082472676060535 0.1408689288330626 InChI=1S/C14H13BrF3N3/c15-9-1-2-11-10(7-9)12(21-5-3-19-4-6-21)8-13(20-11)14(16,17)18/h1-2,7-8,19H,3-6H2/p+1 1701.0;1673.0;1708.0 2 92.0581:[c]1[c][c][c][c]c1[n];136.0762:[C]1[C][N+][C][C]N1[c][c][c][n];225.0966:[C]1[C][N+][C][C]N1c2[c]c([C](F)F)nc([c])[c]2 360.03177062809004 CNP0045876 C14H14BrF3N3+ 92.0581:[C6H3N+2H]+H+;136.0762:[C7H11N3-H]+;225.0966:[C11H12F2N3]+H+ UHFFFAOYSA NMODVQMGKQKWHA 23.166979014780168 92.0581_43.6;136.0762_208.9;225.0966_99.9 3 13 291 291_CNP0045876 0.35058903825392024 0.1307057402178678 InChI=1S/C17H12O7S/c1-25(19,20)24-11-3-4-12-14(8-11)23-16(17(12)18)7-10-2-5-13-15(6-10)22-9-21-13/h2-8H,9H2,1H3 1532.0;1224.0 2 91.0545:[c]1[c]c([c][c][c]1)[C];214.0382:[c]1[c]c([c]c2c1O[C]O2)[C]=C3C([c][c]O3)=O 360.030373724 CNP0181232 C17H12O7S 91.0545:[C7H4+2H]+H+;214.0382:[C12H6O4]+ UHFFFAOYSA OZSZSGUEVGRGOZ 21.495564464233745 91.0545_999.0;214.0382_66.3 2 13 291 291_CNP0181232 0.3465769898233602 0.0 InChI=1S/C18H16O2S3/c1-3-12(2)18(19)20-11-13-6-7-16(22-13)17-9-8-15(23-17)14-5-4-10-21-14/h3-10H,11H2,1-2H3 2 360.031242752 CNP0139838 C18H16O2S3 UHFFFAOYSA VHSFAQBXEAXNTQ 0.0 0 13 291 291_CNP0139838 0.25248171917037354 0.0 InChI=1S/C18H16O2S3/c1-12(2)10-18(19)20-11-13-5-6-16(22-13)17-8-7-15(23-17)14-4-3-9-21-14/h3-10H,11H2,1-2H3 2 360.031242752 CNP0269257 C18H16O2S3 UHFFFAOYSA HSNLEHYWSHFUHW 0.0 0 13 291 291_CNP0269257 0.24949333505845628 0.0 InChI=1S/C18H16O2S3/c19-15(17-3-1-11-21-17)9-7-13-5-6-14(23-13)8-10-16(20)18-4-2-12-22-18/h1-6,11-12H,7-10H2 2 360.031242752 CNP0289019 C18H16O2S3 UHFFFAOYSA DCONDLFUVWVUOB 0.0 0 13 291 291_CNP0289019 0.25001613196902556 1.0 InChI=1S/C17H17N3O2/c21-17(14-7-2-1-3-8-14)18-12-16-15-9-5-4-6-13(15)10-11-20(16)19-22/h1-9,16H,10-12H2,(H,18,21) 696.0;305.0;1529.0;1016.0;448.0;2077.0;1772.0;1016.0;1729.0;1113.0 2 91.0547:[c]1[c][c]c([C])[c][c]1;120.0432:[c]1[c][c][c]c([c]1)C(=[N])[O];123.0666:[C]1[C][c][c][C]([C])N1N=O;159.0604:[c]1[c][c][c]c([c]1)C(=N[C][C][N])[O];160.0623:[c]1[c][c]c2[C][C]N([C]c2[c]1)N=O;163.0354:[c]([c])c([c])C(=N[C][C][N]N=O)[O];164.0371:[C]1[C][c][c][C]([C]N=[C][O])N1N=O;164.0929:[c]1[c][c][c]c([c]1)C(=N[C][C][N])[O];165.0951:[c]([c])c1c([c])[C][C]N([C]1[C])N=O;172.0405:[c]1[c][c][c]c([c]1)[C]=N[C][C][N]N=O 295.132076784 CNP0039935 C17H17N3O2 91.0547:[C7H6]+H+;120.0432:[C7H6NO]+;123.0666:[C6H7N2O]+;159.0604:[C9H9N2O-2H]+;160.0623:[C9H9N2O-H]+;163.0354:[C7H7N3O2-2H]+;164.0371:[C7H8N3O2-2H]+;164.0929:[C9H9N2O+2H]+H+;165.0951:[C9H10N2O+2H]+H+;172.0405:[C9H7N3O-H]+ UHFFFAOYSA DHAFSUUVLRLSFO 154.450571138717 91.0547_555.7;120.0432_35.0;123.0666_25.6;159.0604_48.7;160.0623_26.2;163.0354_999.0;164.0371_53.7;164.0929_874.1;165.0951_62.4;172.0405_46.2 10 23 292 292_CNP0039935 0.9908271648280303 0.9962156554224936 InChI=1S/C17H17N3O2/c1-2-5-13(6-3-1)11-20-9-8-14(12-20)16-18-19-17(22-16)15-7-4-10-21-15/h1-7,10,14H,8-9,11-12H2 305.0;1834.0;958.0;2239.0;1860.0;653.0;1860.0;1760.0;1572.0;1672.0;2576.0 2 91.0547:[c]1[c][c][c]c([c]1)[C];120.0432:[c]([c][c])[c]-c1nn[c]o1;123.0666:[C][C][C]([C])c1nn[c]o1;159.0604:[c]([c][c])[c]-c1nnc([C]([C])[C])o1;160.0623:[C]1[C][C]([C][N]1)c2nnc(-[c][c])o2;162.0383:[c]1[c][c]oc1-c2nnc([C][C])o2;163.0354:[C]1[C][C]([C][N]1)c2nnc(-[c]o)o2;164.0371:[C]1[C][C]([C][N]1)c2nnc(-[c]o)o2;164.0929:[C]1[C][C]([C]N1[C][c])c2nn[c]o2;165.0951:[C]1[C][C]([C]N1[C][c])c2nn[c]o2;166.1221:[c]([c])[c][C]N1[C][C][C]([C]1)c([n])o 295.132076784 CNP0135591 C17H17N3O2 91.0547:[C7H7]+;120.0432:[C6H3N2O]+H+;123.0666:[C6H7N2O]+;159.0604:[C9H8N2O-H]+;160.0623:[C8H8N3O-2H]+;162.0383:[C8H6N2O2]+;163.0354:[C7H7N3O2-2H]+;164.0371:[C7H7N3O2-H]+;164.0929:[C8H9N3O]+H+;165.0951:[C8H9N3O+H]+H+;166.1221:[C9H11N2O+2H]+H+ UHFFFAOYSA SVHDBJSTWWNHLC 153.86607695733545 91.0547_555.7;120.0432_35.0;123.0666_25.6;159.0604_48.7;160.0623_26.2;162.0383_81.2;163.0354_999.0;164.0371_53.7;164.0929_874.1;165.0951_62.4;166.1221_25.0 11 23 292 292_CNP0135591 0.9853666571960387 0.9948943234463214 InChI=1S/C17H17N3O2/c1-12(2)13-5-7-15(8-6-13)21-11-16-19-17(20-22-16)14-4-3-9-18-10-14/h3-10,12H,11H2,1-2H3 1672.0;1356.0;1784.0;1804.0;360.0;1572.0;1584.0;1584.0;1668.0;1768.0;2680.0;2574.0 2 91.0547:[c][c]c([c][c])[C][C];120.0432:[c]1[c][c]n[c]c1-[c]no;123.0666:[c]([c])[c]-c1nc([C])on1;159.0604:[c]1[c]c([c][c]c1O[C][c][n])[C][C];160.0623:[c]1[c][c]n[c]c1-c2nc([C])on2;162.0383:[c]([c])c([c][c])O[C]c1n[c]no1;163.0354:c([c])([c]n[c])-c1nc([C][O])on1;164.0371:c([c])([c]n[c])-c1nc([C][O])on1;164.0929:[c]1[c]c([c][c]c1O[C][c]o)[C][C];165.0951:[c]1[c]c([c][c]c1O[C][c]o)[C][C];170.0418:[c]1[c][c]n[c]c1-[c]n[c][C]O[c][c];172.0405:[c]1[c][c]n[c]c1-c(n[c][C]O[c])[n] 295.132076784 CNP0370922 C17H17N3O2 91.0547:[C7H8-H]+;120.0432:[C6H4N2O]+;123.0666:[C6H4N2O+2H]+H+;159.0604:[C10H10NO-H]+;160.0623:[C8H6N3O]+;162.0383:[C8H6N2O2]+;163.0354:[C7H5N3O2]+;164.0371:[C7H5N3O2]+H+;164.0929:[C10H10O2+H]+H+;165.0951:[C10H10O2+2H]+H+;170.0418:[C10H7N2O-H]+;172.0405:[C9H6N3O]+ UHFFFAOYSA DPNUKEVDPQWWAU 153.6619964789518 91.0547_555.7;120.0432_35.0;123.0666_25.6;159.0604_48.7;160.0623_26.2;162.0383_81.2;163.0354_999.0;164.0371_53.7;164.0929_874.1;165.0951_62.4;170.0418_68.7;172.0405_46.2 12 23 292 292_CNP0370922 0.9958008554715856 0.9904822341772782 InChI=1S/C17H17N3O2/c1-20-14-9-19-10-16(14)22-15-7-11(4-5-13(15)17(20)21)12-3-2-6-18-8-12/h2-8,14,16,19H,9-10H2,1H3 2548.0;1889.0;1877.0;1101.0;2089.0;1729.0;1608.0;1508.0;1877.0;1877.0;1977.0;1890.0;1244.0 2 91.0547:[c]([c])[c]-c([c][c])[c];120.0432:[c]([c])c([c][c])C([N][C])=O;123.0666:[c]([c])[c]O[C]1[C][N][C][C]1;159.0604:[c]1[c][c][c]c([c]1)O[C]2[C][N][C][C]2;160.0623:[c]([c])[c]-c1[c][c]c(c([c]1)[O])[C]=O;162.0383:c1([c])[c]O[C]2[C][N][C][C]2[N]C1=O;163.0354:[c]1[c][c]n[c]c1-c2[c][c]c([c][c]2)[C];164.0371:[c]1[c][c]n[c]c1-c2[c][c]c([c][c]2)[C];164.0929:[c]([c])c([c])O[C]1[C][N][C][C]1[N][C];165.0951:[c]([c])c([c])O[C]1[C][N][C][C]1[N][C];166.1221:[c]([c])c([c])O[C]1[C][N][C][C]1[N][C];170.0418:[c]([c])c([c])-c1[c][c]c(c([c]1)[O])[C]=O;172.0405:[c]1[c][c][c]c2c1C(N([C])[C][C]O2)=O 295.132076784 CNP0016388 C17H17N3O2 91.0547:[C7H5+H]+H+;120.0432:[C7H6NO]+;123.0666:[C7H8NO]+H+;159.0604:[C10H10NO-H]+;160.0623:[C10H5O2+2H]+H+;162.0383:[C8H8N2O2-2H]+;163.0354:[C12H7N-2H]+;164.0371:[C12H7N-H]+;164.0929:[C9H12N2O]+;165.0951:[C9H12N2O]+H+;166.1221:[C9H12N2O+H]+H+;170.0418:[C11H6O2]+;172.0405:[C10H8NO2-2H]+ UHFFFAOYSA ZGMZMPZLMMIVJG 152.98054677143307 91.0547_555.7;120.0432_35.0;123.0666_25.6;159.0604_48.7;160.0623_26.2;162.0383_81.2;163.0354_999.0;164.0371_53.7;164.0929_874.1;165.0951_62.4;166.1221_25.0;170.0418_68.7;172.0405_46.2 13 23 292 292_CNP0016388 1.0 0.835062359448737 InChI=1S/C17H17N3O2/c1-22-13-7-5-12(6-8-13)11-19-17(21)20-16-4-2-3-15-14(16)9-10-18-15/h2-10,18H,11H2,1H3,(H2,19,20,21) 765.0;973.0;1173.0;713.0;613.0;865.0;865.0;1772.0;1784.0;2648.0 2 91.0547:[c]1[c]c([c][c][c]1)[C];120.0432:[c]1[c]c([c][c]c1[O])[C][N];123.0666:[c]1[c]c([c][c]c1[O])[C][N];159.0604:[c]1[c][c]c(c2[c][c]nc12)[N][C][O];160.0623:[c]1[c][c]c(c2[c][c]nc12)[N][C][O];162.0383:[c]1[c]c([c][c]c1[O])[C]N=C([N])[O];164.0929:[c]1[c]c([c][c]c1O[C])[C]N=[C][N];165.0951:[c]1[c]c(c([c])n1)[c][N]C(=N[C])[O];170.0418:[c]1[c]c([c][c][c]1)[C]N=C([N][c][c])[O];172.0405:[c]1[c]c([c]n1)[c][N]C(=N[C][c][c])[O] 295.132076784 CNP0410520 C17H17N3O2 91.0547:[C7H5+H]+H+;120.0432:[C7H6NO]+;123.0666:[C7H6NO+2H]+H+;159.0604:[C9H8N2O-H]+;160.0623:[C9H8N2O]+;162.0383:[C8H8N2O2-2H]+;164.0929:[C9H9N2O+2H]+H+;165.0951:[C8H8N3O+2H]+H+;170.0418:[C10H8N2O-2H]+;172.0405:[C9H8N3O-2H]+ UHFFFAOYSA IHDSNSLJZWMWHB 128.97585835330202 91.0547_555.7;120.0432_35.0;123.0666_25.6;159.0604_48.7;160.0623_26.2;162.0383_81.2;164.0929_874.1;165.0951_62.4;170.0418_68.7;172.0405_46.2 10 23 292 292_CNP0410520 0.9116954898433608 0.7888494111193698 InChI=1S/C17H17N3O2/c1-19-12-15(13-6-2-3-7-14(13)17(19)22)16(21)18-8-11-20-9-4-5-10-20/h2-7,9-10,12H,8,11H2,1H3,(H,18,21) 1508.0;1058.0;1158.0;348.0;1323.0;1529.0;753.0;1877.0;915.0 2 91.0547:[c]1[c][c]c([c][c]1)[c];120.0432:[c]1[c][c][c]c([c]1)c([n])=O;123.0666:[C][C]N=C([c][c]n[C])[O];159.0604:[c]1[c][c]c2c([c]1)c(n([C])[c][c]2)=O;160.0623:[c]1[c][c]c(c([c]1)c=O)c([c])[C][O];162.0383:c1([c])[c]c(n([C])[c]c1C(=[N])[O])=O;164.0929:[c]1[c][c]n([c]1)[C][C]N=C([c][c])[O];165.0951:[C]([C]N=C([c][c]n[C])[O])n([c])[c];172.0405:[c]1[c][c]c(c([c]1)c=O)c([c])C(=[N])[O] 295.132076784 CNP0134249 C17H17N3O2 91.0547:[C7H4+2H]+H+;120.0432:[C7H4NO+H]+H+;123.0666:[C6H9N2O-2H]+;159.0604:[C10H8NO]+H+;160.0623:[C10H6O2+H]+H+;162.0383:[C8H6N2O2]+;164.0929:[C9H10N2O+H]+H+;165.0951:[C8H11N3O]+;172.0405:[C10H6NO2]+ UHFFFAOYSA HRRPZCPXRVUNJP 121.83824208982723 91.0547_555.7;120.0432_35.0;123.0666_25.6;159.0604_48.7;160.0623_26.2;162.0383_81.2;164.0929_874.1;165.0951_62.4;172.0405_46.2 9 23 292 292_CNP0134249 0.8755841914665311 0.764494879391786 InChI=1S/C17H17N3O2/c1-22-15-6-2-5-14-7-9-20(17(14)15)12-16(21)19-11-13-4-3-8-18-10-13/h2-10H,11-12H2,1H3,(H,19,21) 2550.0;1529.0;1529.0;448.0;1529.0;1729.0;1226.0;1326.0;765.0;1173.0 2 91.0547:[c]([c][c])c([c][c])[c];120.0432:[c]1[c]c([c])c([c]O[C])n1;123.0666:[c]([c]n[c])[C]N=C([C])[O];159.0604:[c]1[c][c]c(c2c1[c][c]n2[C])O[C];160.0623:[c]([c][c])c1[c][c]n([C]C(=[N])[O])[c]1;162.0383:[c]1[c][c]c([c]O[C])n1[C]C(=[N])[O];164.0929:[c]1[c][c]n[c]c1[C]N=C([C][n])[O];165.0951:[c]1[c][c]n[c]c1[C]N=C([C][n])[O];170.0418:[c]1[c][c][c]c2c1[c][c]n2[C]C(=[N])[O];172.0405:[c]1[c][c]c(c2c1[c][c]n2[C][C][O])[O] 295.132076784 CNP0396135 C17H17N3O2 91.0547:[C7H5+H]+H+;120.0432:[C7H6NO]+;123.0666:[C6H7N2O]+;159.0604:[C10H10NO-H]+;160.0623:[C9H8N2O]+;162.0383:[C8H8N2O2-2H]+;164.0929:[C8H9N3O]+H+;165.0951:[C8H9N3O+H]+H+;170.0418:[C10H7N2O-H]+;172.0405:[C10H8NO2-2H]+ UHFFFAOYSA CYQWMBIVSLSUST 118.07667075468592 91.0547_555.7;120.0432_35.0;123.0666_25.6;159.0604_48.7;160.0623_26.2;162.0383_81.2;164.0929_874.1;165.0951_62.4;170.0418_68.7;172.0405_46.2 10 23 292 292_CNP0396135 0.8692701163335421 0.7331651980980779 InChI=1S/C17H17N3O2/c18-17-19-14(9-12-1-5-15(21)6-2-12)11-20(17)10-13-3-7-16(22)8-4-13/h1-8,11,21-22H,9-10H2,(H2,18,19) 765.0;710.0;710.0;1058.0;1015.0;610.0;710.0 2 91.0547:[c]1[c]c([c][c][c]1)[C];120.0432:[c]1[c]c([c][c]c1[O])[C][n];123.0666:[c]1[c]c([c][c]c1[O])[C][n];159.0604:[c]1[c]c([c][c]c1[O])[C]n[c][c][C];160.0623:[c]1[c]c([c][c]c1[O])[C]c([c][n])[n];164.0929:[c]1[c]c([c][c]c1[O])[C]nc(=[N])[n];165.0951:[c]1[c]c([c][c]c1[O])[C]nc(=[N])[n] 295.132076784 CNP0173175 C17H17N3O2 91.0547:[C7H5+H]+H+;120.0432:[C7H7NO-H]+;123.0666:[C7H7NO+H]+H+;159.0604:[C10H10NO-H]+;160.0623:[C9H9N2O-H]+;164.0929:[C8H9N3O]+H+;165.0951:[C8H9N3O+H]+H+ UHFFFAOYSA RMJPULKXRISLLW 113.23778358527872 91.0547_555.7;120.0432_35.0;123.0666_25.6;159.0604_48.7;160.0623_26.2;164.0929_874.1;165.0951_62.4 7 23 292 292_CNP0173175 0.8406785384383139 0.72493157144925 InChI=1S/C12H17N5O4/c1-16(2)10-7-11(14-4-13-10)17(5-15-7)12-9(20)8(19)6(3-18)21-12/h4-6,8-9,12,18-20H,3H2,1-2H3 708.0;1731.0;1113.0;1013.0;405.0;2551.0;2286.0 2 120.0432:[C]([C][O])([C]([C][O])[O])[O];123.0666:c1(c([c]n[c]n1)[n])[N][C];159.0604:c1(c2c(n[c]n1)n([c]n2)[C])[N][C];160.0623:c1(c2c(n[c]n1)n([c]n2)[C])[N][C];164.0929:c1(c2c(n[c]n1)n[c]n2)N([C])[C];170.0418:[C]1([C][O])[C]([C]([C](n[c][c])O1)[O])[O];172.0405:[C]([C][O])O[C]([C]([C][O])[O])n[c][n] 295.128054024 CNP0275667 C12H17N5O4 120.0432:[C4H8O4]+;123.0666:[C5H4N4+2H]+H+;159.0604:[C7H6N5-H]+;160.0623:[C7H6N5]+;164.0929:[C7H8N5+H]+H+;170.0418:[C7H9NO4-H]+;172.0405:[C6H9N2O4-H]+ UHFFFAOYSA WVGPGNPCZPYCLK 111.9660952468243 120.0432_35.0;123.0666_25.6;159.0604_48.7;160.0623_26.2;164.0929_874.1;170.0418_68.7;172.0405_46.2 7 23 292 292_CNP0275667 0.8284661097594959 0.7148990142322926 InChI=1S/C17H17N3O2/c1-10-6-12-7-15-16(22-9-21-15)8-14(12)17(20-19-10)11-2-4-13(18)5-3-11/h2-5,7-8,10,19H,6,9,18H2,1H3 1616.0;1847.0;1431.0;1781.0;1001.0;753.0;1847.0;1466.0 2 91.0547:c1([C])[c][c][c][c][c]1;123.0666:[C]([C])([C][c][c][c]O[C])[N];159.0604:[C]([C])([C]c1[c][c]c([c][c]1)O[C])[N];160.0623:[C]([C])([C]c1[c]c([c][c][c]1)[O])[N][N];162.0383:[c]1[c]c2c([c]c1[C]=N[N])O[C]O2;164.0929:[C]([C])[C]c1[c]c2c([c][c]1)O[C]O2;170.0418:[c]1[c]c([c][c]c1[N])C([c][c][c][O])=[N];172.0405:[C]([C])[C]c1[c]c2c([c]c1[C])O[C]O2 295.132076784 CNP0070298 C17H17N3O2 91.0547:[C7H4+2H]+H+;123.0666:[C7H10NO-H]+;159.0604:[C10H11NO-2H]+;160.0623:[C9H9N2O-H]+;162.0383:[C8H5N2O2]+H+;164.0929:[C10H10O2+H]+H+;170.0418:[C10H7N2O-H]+;172.0405:[C11H10O2-2H]+ UHFFFAOYSA AQTITSBNGSVQNZ 110.41656105468336 91.0547_555.7;123.0666_25.6;159.0604_48.7;160.0623_26.2;162.0383_81.2;164.0929_874.1;170.0418_68.7;172.0405_46.2 8 23 292 292_CNP0070298 0.855477581361812 0.6906761771835838 InChI=1S/C12H17N5O4/c1-5-15-10(13-2)7-11(16-5)17(4-14-7)12-9(20)8(19)6(3-18)21-12/h4,6,8-9,12,18-20H,3H2,1-2H3,(H,13,15,16) 708.0;1631.0;1113.0;1013.0;405.0;1213.0 2 120.0432:[C]([C][O])([C]([C][O])[O])[O];123.0666:c(c1[c]n[c]n1)([N][C])[n];159.0604:c1([C])nc(c2c(n1)n([c]n2)[C])[N];160.0623:c1([C])nc(c2c(n1)n([c]n2)[C])[N];164.0929:c1([C])nc(c2c(n1)n[c]n2)[N][C];172.0405:c1([C])n[c]c2c(n1)n([c]n2)[C][C][O] 295.128054024 CNP0112738 C12H17N5O4 120.0432:[C4H8O4]+;123.0666:[C5H5N4+H]+H+;159.0604:[C7H6N5-H]+;160.0623:[C7H6N5]+;164.0929:[C7H8N5+H]+H+;172.0405:[C8H6N4O-2H]+ UHFFFAOYSA RXIOUKMMKDIKEO 106.6753300379102 120.0432_35.0;123.0666_25.6;159.0604_48.7;160.0623_26.2;164.0929_874.1;172.0405_46.2 6 23 292 292_CNP0112738 0.8097760330605623 0.6850622643408458 InChI=1S/C14H20N2O5/c1-9(13(17)18)16-14(19)15-7-6-10-4-5-11(20-2)12(8-10)21-3/h4-5,8-9H,6-7H2,1-3H3,(H,17,18)(H2,15,16,19)/p-1 1729.0;1529.0;405.0;305.0;1572.0 2 120.0432:[c][c]c([C][C]N=[C][O])[c];123.0666:[c][c]c([C][C]N=[C][O])[c];164.0929:[c]1[c]c([C][C])[c]c(c1O[C])O[C];165.0951:[c]1[c]c([C][C])[c]c(c1O[C])O[C];166.1221:[c][c]c([C][C]N=C([N][C][C])[O])[c] 295.12994528791006 CNP0068523 C14H19N2O5- 120.0432:[C7H8NO-2H]+;123.0666:[C7H8NO]+H+;164.0929:[C10H13O2-H]+;165.0951:[C10H13O2]+;166.1221:[C9H13N2O]+H+ UHFFFAOYSA PQRYNRHHMUBGBD 105.80825799302636 120.0432_35.0;123.0666_25.6;164.0929_874.1;165.0951_62.4;166.1221_25.0 5 23 292 292_CNP0068523 0.8318498684183087 0.6511760021770411 InChI=1S/C17H17N3O2/c1-2-7-19-10-16(21)20-9-14-12(8-15(20)17(19)22)11-5-3-4-6-13(11)18-14/h2-6,15,18H,1,7-10H2 2184.0;2035.0;1406.0;1834.0;1834.0;1630.0;1439.0;1439.0;1539.0;1713.0 2 91.0547:[c]([c][c][c][c][C])[c];120.0432:[c]1[C][C]([C]=O)[N][C]c1[n];123.0666:[C](=[C])[C][N]C([C][N][C])=O;159.0604:c1([c])c2[C][C]([C]=O)[N][C]c2n[c]1;160.0623:c1([c])c2[C][C]([C]=O)[N][C]c2n[c]1;162.0383:[c]1[C][C]2C([N][C]C(N2[C][c]1)=O)=O;164.0929:[C](=[C])[C]N1[C][C]N([C])[C]([C])C1=O;165.0951:[C](=[C])[C]N1[C][C]N([C])[C]([C])C1=O;166.1221:[C](=[C])[C]N1[C][C]N([C])[C]([C])C1=O;170.0418:[c]([c])c1[c]c([C][N][C]=O)nc1[c][c] 295.132076784 CNP0372030 C17H17N3O2 91.0547:[C7H6]+H+;120.0432:[C6H6N2O-2H]+;123.0666:[C6H8N2O-H]+;159.0604:[C9H7N2O]+;160.0623:[C9H7N2O]+H+;162.0383:[C8H7N2O2-H]+;164.0929:[C9H12N2O]+;165.0951:[C9H12N2O]+H+;166.1221:[C9H12N2O+H]+H+;170.0418:[C10H7N2O-H]+ UHFFFAOYSA QIAGLIVGBSDCNC 100.57450544807044 91.0547_555.7;120.0432_35.0;123.0666_25.6;159.0604_48.7;160.0623_26.2;162.0383_81.2;164.0929_874.1;165.0951_62.4;166.1221_25.0;170.0418_68.7 10 23 292 292_CNP0372030 0.8250795244935142 0.6511760021770411 InChI=1S/C17H17N3O2/c21-16-9-19(10-5-6-10)17(22)15-7-12-11-3-1-2-4-13(11)18-14(12)8-20(15)16/h1-4,10,15,18H,5-9H2 2184.0;2035.0;1406.0;1834.0;1834.0;1630.0;1439.0;1439.0;1539.0;1713.0 2 91.0547:[c]([c][c][c][c][C])[c];120.0432:[c]1[C][C]([C]=O)[N][C]c1[n];123.0666:[C]1[C][C]1[N]C([C][N][C])=O;159.0604:c1([c])c2[C][C]([C]=O)[N][C]c2n[c]1;160.0623:c1([c])c2[C][C]([C]=O)[N][C]c2n[c]1;162.0383:[c]1[C][C]2C([N][C]C(N2[C][c]1)=O)=O;164.0929:[C]1[C][C]1N2[C][C]N([C])[C]([C])C2=O;165.0951:[C]1[C][C]1N2[C][C]N([C])[C]([C])C2=O;166.1221:[C]1[C][C]1N2[C][C]N([C])[C]([C])C2=O;170.0418:[c]([c])c1[c]c([C][N][C]=O)nc1[c][c] 295.132076784 CNP0423379 C17H17N3O2 91.0547:[C7H6]+H+;120.0432:[C6H6N2O-2H]+;123.0666:[C6H8N2O-H]+;159.0604:[C9H7N2O]+;160.0623:[C9H7N2O]+H+;162.0383:[C8H7N2O2-H]+;164.0929:[C9H12N2O]+;165.0951:[C9H12N2O]+H+;166.1221:[C9H12N2O+H]+H+;170.0418:[C10H7N2O-H]+ UHFFFAOYSA MIKQIFVCCVADFO 100.57450544807044 91.0547_555.7;120.0432_35.0;123.0666_25.6;159.0604_48.7;160.0623_26.2;162.0383_81.2;164.0929_874.1;165.0951_62.4;166.1221_25.0;170.0418_68.7 10 23 292 292_CNP0423379 0.8211419584611821 0.6409287304810652 InChI=1S/C17H17N3O2/c1-9-14-13(8-12-15(14)17(12,2)3)19-16(18-9)10-4-6-11(7-5-10)20(21)22/h4-7,12,15H,8H2,1-3H3 1573.0;1933.0;1832.0;1832.0;1226.0;1226.0;1326.0;1932.0 2 91.0547:[C]12[C][c][c][C]1[C]2[C];120.0432:[c]1[c]c([c][c]c1N=O)-[c];159.0604:[c]1[c]c([c][c]c1N=O)-[c]n[c][C];160.0623:[c]1[c]c([c][c]c1N=O)-[c]n[c][C];162.0383:[c]1[c]c([c][c]c1N(=O)=O)-c([n])[n];163.0354:[c]1[c]c([c][c]c1N(=O)=O)-c([n])[n];164.0371:[c]1[c]c([c][c]c1N(=O)=O)-c([n])[n];172.0405:[c]1[c]c([c][c]c1N=O)-c(n[c][C])[n] 295.132076784 CNP0412681 C17H17N3O2 91.0547:[C7H7]+;120.0432:[C7H4NO+H]+H+;159.0604:[C9H7N2O]+;160.0623:[C9H7N2O]+H+;162.0383:[C7H4N3O2]+;163.0354:[C7H4N3O2]+H+;164.0371:[C7H4N3O2+H]+H+;172.0405:[C9H7N3O-H]+ UHFFFAOYSA QCAZKFOEFWNOMV 98.99180848201334 91.0547_555.7;120.0432_35.0;159.0604_48.7;160.0623_26.2;162.0383_81.2;163.0354_999.0;164.0371_53.7;172.0405_46.2 8 23 292 292_CNP0412681 0.7887515219926007 0.6196467090287415 InChI=1S/C17H17N3O2/c1-22-11-10-20-9-7-14-15(5-2-6-16(14)20)19-17(21)13-4-3-8-18-12-13/h2-9,12H,10-11H2,1H3,(H,19,21) 1730.0;405.0;405.0;653.0;753.0;1937.0;2037.0;896.0 2 91.0547:[c]1[c][c][c]c([c])[c]1;120.0432:[c]1[c][c]n[c]c1C(=[N])[O];123.0666:[c]1[c][c]n[c]c1C(=[N])[O];159.0604:[c]1[c][c]c2c([c][c]n2)c1N=[C][O];160.0623:[c]1[c][c]c2c([c][c]n2)c1N=[C][O];164.0929:[c]1[c]c(c([c])[N])[c]n1[C][C]O[C];165.0951:[c]1[c]c(c([c])[N])[c]n1[C][C]O[C];170.0418:[c]1[c][c]c2c([c][c]n2[C])c1N=[C][O] 295.132076784 CNP0399296 C17H17N3O2 91.0547:[C7H4+2H]+H+;120.0432:[C6H5N2O-H]+;123.0666:[C6H5N2O+H]+H+;159.0604:[C9H6N2O]+H+;160.0623:[C9H6N2O+H]+H+;164.0929:[C9H10N2O+H]+H+;165.0951:[C9H10N2O+2H]+H+;170.0418:[C10H8N2O-2H]+ UHFFFAOYSA ZXDRUSGHHHKJIU 95.70478811371552 91.0547_555.7;120.0432_35.0;123.0666_25.6;159.0604_48.7;160.0623_26.2;164.0929_874.1;165.0951_62.4;170.0418_68.7 8 23 292 292_CNP0399296 0.7807063041855442 0.6109808976117376 InChI=1S/C17H17N3O2/c1-10-16(11(2)22-19-10)17(21)20-8-7-13-12-5-3-4-6-14(12)18-15(13)9-20/h3-6,18H,7-9H2,1-2H3 2141.0;1553.0;1353.0;1672.0;1572.0;1439.0;1439.0;1539.0;1101.0 2 91.0547:[c][c][c][c][c][C][C];120.0432:c1([C])c(c([C])on1)[C][N];123.0666:c1([C])c(c([C])on1)[C][N];159.0604:[C]1[C]c2c([c])[c]nc2[C]N1[C]=O;160.0623:[C]1[C]c2c([c])[c]nc2[C]N1[C]=O;164.0929:[C]([C])N([C])[C]c1c([C])noc1[C];165.0951:[C]([C])N([C])[C]c1c([C])noc1[C];166.1221:[C]([C])N([C])[C]c1c([C])noc1[C];170.0418:[c]1[c][c]c2[c]c([C][N][C]=O)nc2[c]1 295.132076784 CNP0401158 C17H17N3O2 91.0547:[C7H7]+;120.0432:[C6H6N2O-2H]+;123.0666:[C6H6N2O]+H+;159.0604:[C9H8N2O-H]+;160.0623:[C9H8N2O]+;164.0929:[C9H12N2O]+;165.0951:[C9H12N2O]+H+;166.1221:[C9H12N2O+H]+H+;170.0418:[C10H7N2O-H]+ UHFFFAOYSA GRGYNUNVZJHVHZ 94.36634859097884 91.0547_555.7;120.0432_35.0;123.0666_25.6;159.0604_48.7;160.0623_26.2;164.0929_874.1;165.0951_62.4;166.1221_25.0;170.0418_68.7 9 23 292 292_CNP0401158 0.7827767172080485 0.6099754735176106 InChI=1S/C17H17N3O2/c1-20-11-12(14-5-3-4-6-15(14)20)9-16(21)19-13-7-8-17(22-2)18-10-13/h3-8,10-11H,9H2,1-2H3,(H,19,21) 1773.0;708.0;613.0;918.0;1584.0;1584.0;1729.0;810.0 2 91.0547:[c]1[c][c]c([c])[c][c]1;120.0432:[c]1[c]c([c]n[c]1)N=[C][O];123.0666:[c]1[c]c([c]nc1O[C])[N];159.0604:[c]1[c][c]c2c([C][C][O])[c]nc2[c]1;160.0623:[c]1[c]c([c]nc1O[C])N=[C][C][c];162.0383:[c]1[c]c([c]nc1[O])N=C([C][c])[O];164.0929:[c]([c])c1[c]c([C]C(=[N])[O])[c]n1[C];170.0418:[c]1[c][c]c2c([C]C(=[N])[O])[c]nc2[c]1 295.132076784 CNP0399390 C17H17N3O2 91.0547:[C7H4+2H]+H+;120.0432:[C6H3N2O]+H+;123.0666:[C6H6N2O]+H+;159.0604:[C10H8NO]+H+;160.0623:[C9H7N2O]+H+;162.0383:[C8H6N2O2]+;164.0929:[C9H9N2O+2H]+H+;170.0418:[C10H8N2O-2H]+ UHFFFAOYSA WNZHVHLKGUZSQA 94.21106026540431 91.0547_555.7;120.0432_35.0;123.0666_25.6;159.0604_48.7;160.0623_26.2;162.0383_81.2;164.0929_874.1;170.0418_68.7 8 23 292 292_CNP0399390 0.785745071402872 0.6059331240598059 InChI=1S/C11H21NO8/c13-2-4-7(15)5(1-12-4)19-11-10(18)9(17)8(16)6(3-14)20-11/h4-18H,1-3H2 753.0;708.0;1156.0;808.0;1604.0;1268.0;1156.0 2 91.0547:[C]([C][O])([C][O])[N];120.0432:[C]([C][O])([C]([C][O])[O])[O];159.0604:[C]1([C][N][C][C]1[O])O[C]([C][O])[O];160.0623:[C]1([C][O])[C]([C]([C][N]1)O[C][O])[O];164.0929:[C]([C][O])[N][C][C]O[C]([C][O])[O];170.0418:[C]1([C])[C]([C]([C][N]1)O[C]([C][O])[O])[O];172.0405:[C]1([C])[C]([C]([C]([C](O[C])O1)[O])[O])[O] 295.126716632 CNP0241448 C11H21NO8 91.0547:[C3H7NO2+H]+H+;120.0432:[C4H8O4]+;159.0604:[C6H10NO4-H]+;160.0623:[C6H11NO4-H]+;164.0929:[C6H11NO4+2H]+H+;170.0418:[C7H10NO4-2H]+;172.0405:[C7H9O5-H]+ UHFFFAOYSA KCSBPSPWZAGWAF 93.5867170829041 91.0547_555.7;120.0432_35.0;159.0604_48.7;160.0623_26.2;164.0929_874.1;170.0418_68.7;172.0405_46.2 7 23 292 292_CNP0241448 0.7541763369714156 0.6050199559866934 InChI=1S/C12H17N5O4/c1-2-3-14-12(19)16-8-7-4-20-11(21-7)9(10(8)18)17-6-13-5-15-17/h2,5-11,18H,1,3-4H2,(H2,14,16,19) 1056.0;1309.0;1309.0;1256.0;1156.0;1118.0;1101.0 2 123.0666:[C](=[C])[C]N=C([N][C][C])[O];159.0604:[C]1([C]O[C]O1)[C]([C][O])[N][C][O];160.0623:[C]1([C]O[C]O1)[C]([C][O])[N][C][O];163.0354:[C]1[C]O[C]([C]([C])n2[c]n[c]n2)O1;164.0371:[C]1[C]O[C]([C]([C])n2[c]n[c]n2)O1;170.0418:[C]12[C]O[C]([C][C]([C]1[N][C][O])[O])O2;172.0405:[C]1([C]O[C]O1)[C]([C][O])[N]C(=[N])[O] 295.128054024 CNP0006304 C12H17N5O4 123.0666:[C6H7N2O]+;159.0604:[C6H9NO4]+;160.0623:[C6H9NO4]+H+;163.0354:[C7H7N3O2-2H]+;164.0371:[C7H7N3O2-H]+;170.0418:[C7H10NO4-2H]+;172.0405:[C6H9N2O4-H]+ UHFFFAOYSA FBXGOPXVEYMCKC 93.44567775246622 123.0666_25.6;159.0604_48.7;160.0623_26.2;163.0354_999.0;164.0371_53.7;170.0418_68.7;172.0405_46.2 7 23 292 292_CNP0006304 0.7607554826927964 0.5949893547440978 InChI=1S/C17H17N3O2/c1-22-16-6-2-5-15-14(16)7-10-20(15)11-9-19-17(21)13-4-3-8-18-12-13/h2-8,10,12H,9,11H2,1H3,(H,19,21) 2550.0;405.0;405.0;448.0;1672.0;1226.0;1326.0 2 91.0547:[c]([c][c])[c][c][c][c];120.0432:[c]1[c][c]n[c]c1C(=[N])[O];123.0666:[c]1[c][c]n[c]c1C(=[N])[O];159.0604:[c]1[c][c]c(c2[c][c]n([C])c12)O[C];160.0623:[c]([c])c1[c][c][c]n1[C][C]N=[C][O];164.0929:[c]1[c][c]n[c]c1C(=N[C][C][n])[O];165.0951:[c]1[c][c]n[c]c1C(=N[C][C][n])[O] 295.132076784 CNP0399359 C17H17N3O2 91.0547:[C7H5+H]+H+;120.0432:[C6H5N2O-H]+;123.0666:[C6H5N2O+H]+H+;159.0604:[C10H10NO-H]+;160.0623:[C9H9N2O-H]+;164.0929:[C8H9N3O]+H+;165.0951:[C8H9N3O+H]+H+ UHFFFAOYSA PLROBQPKTNYLIQ 91.8964456616826 91.0547_555.7;120.0432_35.0;123.0666_25.6;159.0604_48.7;160.0623_26.2;164.0929_874.1;165.0951_62.4 7 23 292 292_CNP0399359 0.7771122198827781 0.5945109783363265 InChI=1S/C17H17N3O2/c21-17(19-9-11-4-3-7-22-11)15-8-13-12-5-1-2-6-14(12)20-16(13)10-18-15/h1-2,5-6,8,10-11,20H,3-4,7,9H2,(H,19,21) 2548.0;1530.0;2045.0;1729.0;1629.0;1944.0;1944.0;2044.0;1529.0;1529.0 2 91.0547:[c]([c][c][c][c][c])[c];120.0432:[c]1[c]c([C]=O)n[c]c1[n];123.0666:[C]([C][C])[C][C][N]C([c])=O;159.0604:c1([c])c2[c]c([C]=O)n[c]c2n[c]1;160.0623:c12[c]c(C([N])=O)n[c]c1n[c][c]2;164.0929:[C]([C][C])[C][C][N]C(c([c])n[c])=O;165.0951:[C]([C][C])[C][C][N]C(c([c])n[c])=O;166.1221:[C]([C][C])[C][C][N]C(c([c])n[c])=O;170.0418:[c]([c])c1[c]c2[c]c([C]=O)n[c]c2n1;172.0405:c1([c])c2[c]c(C([N])=O)n[c]c2n[c]1 295.132076784 CNP0238963 C17H17N3O2 91.0547:[C7H5+H]+H+;120.0432:[C6H3N2O]+H+;123.0666:[C7H10NO-H]+;159.0604:[C9H4N2O+2H]+H+;160.0623:[C8H4N3O+H]+H+;164.0929:[C9H12N2O]+;165.0951:[C9H12N2O]+H+;166.1221:[C9H12N2O+H]+H+;170.0418:[C10H5N2O]+H+;172.0405:[C9H5N3O]+H+ UHFFFAOYSA WVLOJRNHIMXTMJ 91.82256015228305 91.0547_555.7;120.0432_35.0;123.0666_25.6;159.0604_48.7;160.0623_26.2;164.0929_874.1;165.0951_62.4;166.1221_25.0;170.0418_68.7;172.0405_46.2 10 23 292 292_CNP0238963 0.7704169915369382 0.5729059599937651 InChI=1S/C17H17N3O2/c1-2-5-13(6-3-1)16-18-19-17(22-16)14-8-9-20(11-14)12-15-7-4-10-21-15/h1-7,10,14H,8-9,11-12H2 1456.0;1152.0;653.0;696.0;796.0;1572.0;1672.0;2576.0 2 91.0547:[c]1[c][c][c]c([c]1)-[c];120.0432:[c]1[c][c][c]c([c]1)-c([n])o;123.0666:[c]1[c][c]oc1[C][N][C][C];159.0604:[c]1[c][c][c]c([c]1)-c2nnc([C])o2;160.0623:[c]1[c][c][c]c([c]1)-c2nnc([C])o2;164.0929:[C]1[C][C]([C]N1[C])c2nnc(-[c])o2;165.0951:[C]1[C][C]([C]N1[C])c2nnc(-[c])o2;166.1221:[C]1[C][C]([C]N1[C]c([c])o[c])[c][n] 295.132076784 CNP0013955 C17H17N3O2 91.0547:[C7H5+H]+H+;120.0432:[C7H5NO]+H+;123.0666:[C7H9NO]+;159.0604:[C9H6N2O]+H+;160.0623:[C9H6N2O+H]+H+;164.0929:[C8H9N3O]+H+;165.0951:[C8H9N3O+H]+H+;166.1221:[C9H11N2O+2H]+H+ UHFFFAOYSA JKEAVUUMSQZDCA 88.48565272981199 91.0547_555.7;120.0432_35.0;123.0666_25.6;159.0604_48.7;160.0623_26.2;164.0929_874.1;165.0951_62.4;166.1221_25.0 8 23 292 292_CNP0013955 0.7478614479767535 0.5482270038790414 InChI=1S/C12H17N5O4/c18-2-1-13-11-10-12(15-5-14-11)17(6-16-10)9-3-7(20)8(4-19)21-9/h5-9,18-20H,1-4H2,(H,13,14,15) 710.0;1774.0;765.0;665.0;1013.0;1773.0;1673.0 2 120.0432:[c]1c2c(n[c]n1)n[c]n2;123.0666:c1(c([c]n[c]n1)[n])[N][C];159.0604:[C][C][N]c1c2c(n[c]n1)n[c]n2;160.0623:[C][C][N]c1c2c(n[c]n1)n[c]n2;162.0383:c1(c2c(n[c]n1)n([c]n2)[C][O])[N];163.0354:[C]1([C][C](n2[c]n[c]c2[n])O[C]1)[O];164.0371:[C]1([C][C](n2[c]n[c]c2[n])O[C]1)[O] 295.128054024 CNP0343586 C12H17N5O4 120.0432:[C5H2N4+H]+H+;123.0666:[C5H4N4+2H]+H+;159.0604:[C7H6N5-H]+;160.0623:[C7H6N5]+;162.0383:[C6H4N5O]+;163.0354:[C7H7N3O2-2H]+;164.0371:[C7H7N3O2-H]+ UHFFFAOYSA KIAMDXBTZWMIAM 84.67397386278557 120.0432_35.0;123.0666_25.6;159.0604_48.7;160.0623_26.2;162.0383_81.2;163.0354_999.0;164.0371_53.7 7 23 292 292_CNP0343586 0.7305854660796942 0.5474776166356671 InChI=1S/C17H17N3O2/c21-17-15-8-13(22-16-6-2-1-5-14(16)19-17)11-20(15)10-12-4-3-7-18-9-12/h1-7,9,13,15H,8,10-11H2,(H,19,21) 708.0;1213.0;1058.0;1604.0;1729.0;1504.0;1604.0;2089.0 2 120.0432:[c]1[c][c]c([c][c]1)N=[C][O];123.0666:[C]1[C][C](C(=[N])[O])N([C])[C]1;159.0604:[c]1[c][c][c]c([c]1)O[C]2[C][C][N][C]2;160.0623:[c]1[c][c]n[c]c1[C]N([C][C][O])[C];162.0383:[C]12[C][C](C(=Nc([c])[c]O1)[O])[N][C]2;164.0929:[c]1[c][c]n[c]c1[C]N([C][C][O])[C];165.0951:[c]1[c][c]n[c]c1[C]N([C][C][O])[C];166.1221:[c]([c])[c][C]N1[C][C][C][C]1C(=[N])[O] 295.132076784 CNP0131548 C17H17N3O2 120.0432:[C7H5NO]+H+;123.0666:[C6H9N2O-2H]+;159.0604:[C10H10NO-H]+;160.0623:[C9H10N2O-2H]+;162.0383:[C8H8N2O2-2H]+;164.0929:[C9H10N2O+H]+H+;165.0951:[C9H10N2O+2H]+H+;166.1221:[C9H11N2O+2H]+H+ UHFFFAOYSA SLQSJKILDXMJES 84.55823057504234 120.0432_35.0;123.0666_25.6;159.0604_48.7;160.0623_26.2;162.0383_81.2;164.0929_874.1;165.0951_62.4;166.1221_25.0 8 23 292 292_CNP0131548 0.7447519834127694 0.5474711838999032 InChI=1S/C17H17N3O2/c21-17-15-9-13(22-16-7-2-1-6-14(16)19-17)11-20(15)10-12-5-3-4-8-18-12/h1-8,13,15H,9-11H2,(H,19,21) 708.0;1213.0;1058.0;1604.0;1729.0;1504.0;1604.0;2090.0 2 120.0432:[c]1[c][c]c([c][c]1)N=[C][O];123.0666:[C]1[C][C](C(=[N])[O])N([C])[C]1;159.0604:[c]1[c][c][c]c([c]1)O[C]2[C][C][N][C]2;160.0623:[c]1[c][c]c([C]N([C][C][O])[C])n[c]1;162.0383:[C]12[C][C](C(=Nc([c])[c]O1)[O])[N][C]2;164.0929:[c]1[c][c]c([C]N([C][C][O])[C])n[c]1;165.0951:[c]1[c][c]c([C]N([C][C][O])[C])n[c]1;166.1221:[c]([c])[c][C]N1[C][C][C][C]1C(=[N])[O] 295.132076784 CNP0007272 C17H17N3O2 120.0432:[C7H5NO]+H+;123.0666:[C6H9N2O-2H]+;159.0604:[C10H10NO-H]+;160.0623:[C9H10N2O-2H]+;162.0383:[C8H8N2O2-2H]+;164.0929:[C9H10N2O+H]+H+;165.0951:[C9H10N2O+2H]+H+;166.1221:[C9H11N2O+2H]+H+ UHFFFAOYSA PLPWJMJNQGPVLN 84.55723703532963 120.0432_35.0;123.0666_25.6;159.0604_48.7;160.0623_26.2;162.0383_81.2;164.0929_874.1;165.0951_62.4;166.1221_25.0 8 23 292 292_CNP0007272 0.7461095642587585 0.5457870900643722 InChI=1S/C17H17N3O2/c1-11-13(14-4-2-3-5-15(14)20-11)8-9-18-17(22)12-6-7-16(21)19-10-12/h2-7,10,20H,8-9H2,1H3,(H,18,22)(H,19,21) 1773.0;665.0;1573.0;1573.0;1584.0;2648.0;1672.0;1772.0 2 91.0547:[c]1[c][c]c([c])[c][c]1;120.0432:[c]1[c]c([c]n[c]1)C(=[N])[O];123.0666:[c][c]c([c][n])C(=N[C])[O];159.0604:[c]1[c][c]c([c][C][C]N=[C][O])[c][c]1;160.0623:[c]1[c]c([c]n[c]1)C(=N[C][C][c])[O];162.0383:[C]([C][c])N=C([c][c]nc([c])[O])[O];164.0929:[C]([C]c1c([C])n[c]c1[c])N=[C][O];165.0951:[C]([C]c1c([C])n[c]c1[c])N=[C][O] 295.132076784 CNP0252151 C17H17N3O2 91.0547:[C7H4+2H]+H+;120.0432:[C6H3N2O]+H+;123.0666:[C6H6N2O]+H+;159.0604:[C10H9NO]+;160.0623:[C9H7N2O]+H+;162.0383:[C8H8N2O2-2H]+;164.0929:[C9H10N2O+H]+H+;165.0951:[C9H10N2O+2H]+H+ UHFFFAOYSA SJWYPBBKAVINBY 84.29712778058067 91.0547_555.7;120.0432_35.0;123.0666_25.6;159.0604_48.7;160.0623_26.2;162.0383_81.2;164.0929_874.1;165.0951_62.4 8 23 292 292_CNP0252151 0.7480456725127917 0.540683713106158 InChI=1S/C11H21NO8/c13-2-6-8(16)9(17)10(18)11(20-6)19-3-4-7(15)5(14)1-12-4/h4-18H,1-3H2 753.0;708.0;1604.0;808.0;1604.0;1268.0 2 91.0547:[C]([C][N])([C][O])[O];120.0432:[C]([C][O])([C]([C][O])[O])[O];159.0604:[C]([C]O[C]([C]([C][O])[O])[O])[N][C];160.0623:[C]1([C]O[C][O])[C]([C]([C][N]1)[O])[O];164.0929:[C]([C]O[C]([C]([C][O])[O])[O])[N][C];170.0418:[C]1([C]O[C]([C][O])[O])[C]([C][C][N]1)[O] 295.126716632 CNP0157452 C11H21NO8 91.0547:[C3H7NO2+H]+H+;120.0432:[C4H8O4]+;159.0604:[C6H11NO4-2H]+;160.0623:[C6H11NO4-H]+;164.0929:[C6H11NO4+2H]+H+;170.0418:[C7H10NO4-2H]+ UHFFFAOYSA OILUEZIOYKUCCP 83.50890829464832 91.0547_555.7;120.0432_35.0;159.0604_48.7;160.0623_26.2;164.0929_874.1;170.0418_68.7 6 23 292 292_CNP0157452 0.7176881986585614 0.5046324707761093 InChI=1S/C11H21NO8/c1-5(15)12-8-6(16)2-11(19,4-14)20-10(8)9(18)7(17)3-13/h6-10,13-14,16-19H,2-4H2,1H3,(H,12,15) 708.0;1056.0;961.0;1213.0;796.0 2 120.0432:[C]([C]C([C][O])([O])[O])[O];159.0604:C([C])(=N[C][C]([C][C]([O])[O])[O])[O];160.0623:[C]1([C]C([C][O])([O])O[C][C]1[N])[O];164.0929:[C]([C])([C][C][C]([C]([C][O])[O])[O])[O];170.0418:C([C])(=N[C]1[C]([C][C]([O])O[C]1)[O])[O] 295.126716632 CNP0293467 C11H21NO8 120.0432:[C4H8O4]+;159.0604:[C6H9NO4]+;160.0623:[C6H10NO4]+;164.0929:[C7H13O4+2H]+H+;170.0418:[C7H9NO4-H]+ UHFFFAOYSA SCTQKFZGKNWDGS 77.940773326512 120.0432_35.0;159.0604_48.7;160.0623_26.2;164.0929_874.1;170.0418_68.7 5 23 292 292_CNP0293467 0.6981714268998287 0.488443468720187 InChI=1S/C17H17N3O2/c1-21-15-8-7-12(9-16(15)22-2)10-18-17-13-5-3-4-6-14(13)19-11-20-17/h3-9,11H,10H2,1-2H3,(H,18,19,20) 1423.0;1977.0;1837.0;1113.0;1013.0;1877.0;1977.0 2 91.0547:[c]1[c][c]c([c][c]1)[c];120.0432:c([c])([c][c]O[C])[C]N=[c];123.0666:[c][c]c([c][c]O[C])[C][N];159.0604:[c]1[c]c([c]c([c]1)O[C])[C]N=c[n];160.0623:[c]1[c]c([c]c([c]1)O[C])[C]N=c[n];164.0929:c([c])([c][c]O[C])[C]N=cn[c][n];165.0951:c([c])([c][c]O[C])[C]N=cn[c][n] 295.132076784 CNP0407839 C17H17N3O2 91.0547:[C7H4+2H]+H+;120.0432:[C7H7NO-H]+;123.0666:[C7H8NO]+H+;159.0604:[C9H8N2O-H]+;160.0623:[C9H8N2O]+;164.0929:[C8H9N3O]+H+;165.0951:[C8H9N3O+H]+H+ UHFFFAOYSA ADZMICFBZXHAEZ 75.44037271280894 91.0547_555.7;120.0432_35.0;123.0666_25.6;159.0604_48.7;160.0623_26.2;164.0929_874.1;165.0951_62.4 7 23 292 292_CNP0407839 0.7141261959292514 0.4787479776664506 InChI=1S/C17H17N3O2/c1-9(2)6-12-13-8-18-20(3)17(13)19-15-11-5-4-10(21)7-14(11)22-16(12)15/h4-5,7-9,21H,6H2,1-3H3 2649.0;2376.0;1673.0;2448.0;2448.0;2580.0;1572.0;1573.0 2 120.0432:[c]([c])c1c([c])o[c]c1[n];159.0604:[c]1[c]c([c][c]c1[c]n[c]n[C])[O];160.0623:[c]1[c]c([c]c2c1[c]c([c][C])o2)[O];164.0929:[C]([C])([C])[C][c][c]o[c][c]c([c])[O];165.0951:[C]([C])([C])[C][c][c]o[c][c]c([c])[O];166.1221:[C]([C])([C])[C]c([c][c]nn[C])[c]o;170.0418:c12[c]nn([C])c1nc3[c][c]oc3[c]2;172.0405:[c]1[c]c([c]c2c1c(c([c][C])o2)[n])[O] 295.132076784 CNP0408101 C17H17N3O2 120.0432:[C7H3NO+2H]+H+;159.0604:[C9H7N2O]+;160.0623:[C10H6O2+H]+H+;164.0929:[C10H12O2]+;165.0951:[C10H12O2]+H+;166.1221:[C9H13N2O]+H+;170.0418:[C9H4N3O]+;172.0405:[C10H6NO2]+ UHFFFAOYSA RONQYDURHAOVNK 73.94289858208904 120.0432_35.0;159.0604_48.7;160.0623_26.2;164.0929_874.1;165.0951_62.4;166.1221_25.0;170.0418_68.7;172.0405_46.2 8 23 292 292_CNP0408101 0.711748602584706 1.0 InChI=1S/C16H20N2/c1-4-9-16(10-5-1)15-13(8-11-17-16)12-6-2-3-7-14(12)18-15/h2-3,6-7,17-18H,1,4-5,8-11H2 796.0;1920.0;753.0;653.0;2141.0;653.0;2142.0;1592.0;1977.0;2141.0;1877.0;696.0 2 55.0543:[C][C][C][C];77.0176:[c]1[c]c([c])n[c]1;83.0855:[C]1[C][C][C][C][C]1;91.0535:[c][c][c][c][c][C][C];95.0852:[C]1[C][C][C][C]([C]1)[c];100.1119:[C]([C])[C]([C][C])[N][C];105.0335:[C]([C]c1[c][c]n[c]1)[N];105.0699:[c]([c][c][c][c][C][C])[c];107.0495:[C]([C]c1[c][c]n[c]1)[N];115.0384:[c]1[c][c]c2[c][c]nc2[c]1;142.0677:[c]1[c][c]c2c([C][C])[c]nc2[c]1;159.0943:[c]1[c][c]c2c([C][C][N])[c]nc2[c]1 240.16264864 CNP0188829 C16H20N2 55.0543:[C4H8-H]+;77.0176:[C5H2N]+H+;83.0855:[C6H10]+H+;91.0535:[C7H7]+;95.0852:[C7H10]+H+;100.1119:[C6H11N+2H]+H+;105.0335:[C6H6N2-H]+;105.0699:[C8H8]+H+;107.0495:[C6H6N2]+H+;115.0384:[C8H5N]+;142.0677:[C10H9N-H]+;159.0943:[C10H10N2]+H+ UHFFFAOYSA OTFRJPUPCOSKKS 111.10489496213538 55.0543_57.6;77.0176_73.0;83.0855_245.9;91.0535_84.5;95.0852_43.8;100.1119_999.0;105.0335_76.1;105.0699_42.3;107.0495_40.7;115.0384_30.7;142.0677_84.5;159.0943_115.3 12 29 804 804_CNP0188829 1.0 0.8904388786005609 InChI=1S/C16H20N2/c1-14(2)7-6-12-18-11-4-3-9-16(18)15-8-5-10-17-13-15/h5,8,10,13,16H,1,3-4,9,11-12H2,2H3 753.0;448.0;2077.0;1934.0;1101.0;1834.0;896.0;958.0;2034.0;1058.0 2 55.0543:[C]([C][C])[C];77.0176:[c]1[c][c]n[c][c]1;83.0855:[C]([C][C][C][c])[C];95.0852:[C]([C][C][C][c][c])[C];100.1119:[C]1[C][C][C]N([C]1)[C];105.0335:[c]1[c][c]n[c]c1[C][N];105.0699:[C]([C][C][C][c][c][c])[C];107.0495:[c]1[c][c]n[c]c1[C][N];142.0677:C(#C[C][N][C][c][c][c])C(=[C])[C];159.0943:[C]#C[C][N][C]([C])c1[c][c][c]n[c]1 240.16264864 CNP0108912 C16H20N2 55.0543:[C4H8-H]+;77.0176:[C5H4N-H]+;83.0855:[C6H9+H]+H+;95.0852:[C7H10]+H+;100.1119:[C6H11N+2H]+H+;105.0335:[C6H5N2]+;105.0699:[C8H11-2H]+;107.0495:[C6H5N2+H]+H+;142.0677:[C10H10N-2H]+;159.0943:[C10H9N2+H]+H+ UHFFFAOYSA HVZXGBBEWLRPAM 98.93211807711694 55.0543_57.6;77.0176_73.0;83.0855_245.9;95.0852_43.8;100.1119_999.0;105.0335_76.1;105.0699_42.3;107.0495_40.7;142.0677_84.5;159.0943_115.3 10 29 804 804_CNP0108912 0.9354505931482684 0.8659968005243511 InChI=1S/C16H20N2/c1-11-10-18(3)12(2)8-14(11)15-9-17-16-7-5-4-6-13(15)16/h4-7,9,12,17H,8,10H2,1-3H3 1101.0;1572.0;960.0;1101.0;1773.0;958.0;1834.0;1060.0;2034.0;448.0 2 55.0543:C([C])([C])=[C];77.0176:c1([c])[c][c]n[c]1;83.0855:[C]([C])=[C][C][C][C];91.0535:[c]1[c][c]c([c])[c][c]1;95.0852:C([C])([C])=[C][C][C][C];100.1119:[C]([C])[C]N([C])[C][C];105.0699:C([C])([C])=C([C][C][C])[c];115.0384:[c]1[c][c]c2[c][c]nc2[c]1;142.0677:[c]1[c][c]c2c([c]nc2[c]1)[C][C];159.0943:C([C])([C])=C([C][C][C])c1[c]n[c][c]1 240.16264864 CNP0361448 C16H20N2 55.0543:[C4H5+H]+H+;77.0176:[C5H3N]+;83.0855:[C6H9+H]+H+;91.0535:[C7H4+2H]+H+;95.0852:[C7H11]+;100.1119:[C6H12N+H]+H+;105.0699:[C8H11-2H]+;115.0384:[C8H6N-H]+;142.0677:[C10H8N]+;159.0943:[C11H13N]+ UHFFFAOYSA ZXLLVEXGVISQRV 96.21648355980334 55.0543_57.6;77.0176_73.0;83.0855_245.9;91.0535_84.5;95.0852_43.8;100.1119_999.0;105.0699_42.3;115.0384_30.7;142.0677_84.5;159.0943_115.3 10 29 804 804_CNP0361448 0.9130248102233294 0.7837393591946349 InChI=1S/C16H20N2/c1-11(2)10-15-16-13(8-9-18(15)3)12-6-4-5-7-14(12)17-16/h4-7,15,17H,1,8-10H2,2-3H3 348.0;1920.0;753.0;2141.0;1058.0;1508.0;2141.0;1773.0;696.0 2 55.0543:C(=[C])([C])[C];77.0176:[c]1[c]c([c])n[c]1;91.0535:[c][c][c][c][c][C][C];100.1119:[C]([C])[C][C]N([C])[C];105.0699:[c]([c][c][c][c][C][C])[c];107.0495:[C]1[C][c]c([C]N1[C])[n];115.0384:[c]1[c][c]c2[c][c]nc2[c]1;142.0677:[c]1[c][c]c2c([C][C])[c]nc2[c]1;159.0943:[c]1[c][c]c2c([C][C][N])[c]nc2[c]1 240.16264864 CNP0239786 C16H20N2 55.0543:[C4H7]+;77.0176:[C5H2N]+H+;91.0535:[C7H7]+;100.1119:[C6H11N+2H]+H+;105.0699:[C8H8]+H+;107.0495:[C6H9N2-2H]+;115.0384:[C8H5N]+;142.0677:[C10H9N-H]+;159.0943:[C10H9N2+H]+H+ UHFFFAOYSA OYJOWYUOPVYDMC 87.07727918101119 55.0543_57.6;77.0176_73.0;91.0535_84.5;100.1119_999.0;105.0699_42.3;107.0495_40.7;115.0384_30.7;142.0677_84.5;159.0943_115.3 9 29 804 804_CNP0239786 0.8650902412696648 0.7185601083570936 InChI=1S/C16H20N2/c1-10-6-13-12-4-3-5-14-16(12)11(8-17-14)7-15(13)18(2)9-10/h3-5,8,10,13,15,17H,6-7,9H2,1-2H3 753.0;2184.0;1613.0;1306.0;1877.0;1406.0;1592.0;2020.0;696.0 2 55.0543:[C]([C])([C])[C];77.0176:[c]1[c]nc([c])[c]1;83.0855:[C]([C])([C][C][C])[C];95.0852:[C]([C])([C][C][C][C])[C];100.1119:[C]([C])[C]([C])N([C])[C];105.0699:[c]([c][c])[c][C][C][C][C];115.0384:[c]1[c][c]c2c([c][c]n2)[c]1;142.0677:[c]([c])c1c(c([C][C])[c]n1)[c][c];159.0943:c12[C][C]([C][c]c1c([c])n[c]2)[N][C] 240.16264864 CNP0287414 C16H20N2 55.0543:[C4H8-H]+;77.0176:[C5H3N]+;83.0855:[C6H10]+H+;95.0852:[C7H12-H]+;100.1119:[C6H11N+2H]+H+;105.0699:[C8H10-H]+;115.0384:[C8H5N]+;142.0677:[C10H8N]+;159.0943:[C10H10N2]+H+ UHFFFAOYSA VLMZMRDOMOGGFA 79.8355453629955 55.0543_57.6;77.0176_73.0;83.0855_245.9;95.0852_43.8;100.1119_999.0;105.0699_42.3;115.0384_30.7;142.0677_84.5;159.0943_115.3 9 29 804 804_CNP0287414 0.8365954102760971 0.6090673291646911 InChI=1S/C16H20N2/c1-10(2)7-13-12-5-4-6-14-16(12)11(9-18-14)8-15(13)17-3/h4-7,9,13,15,17-18H,8H2,1-3H3 348.0;2184.0;1001.0;1201.0;2284.0;1101.0;1001.0;2184.0;696.0 2 55.0543:C([C])([C])=[C];77.0176:[c]1[c]nc([c])[c]1;83.0855:C([C])([C])=[C][C][C];91.0535:C([C])([C])=[C][C][c][c];95.0852:C([C])([C])=[C][C][C][C];105.0699:C([C])([C])=[C][C]c([c])[c];115.0384:[c]1[c][c]c2c([c][c]n2)[c]1;142.0677:[c]1[c][c]c2c(c([C][C])[c]n2)[c]1;159.0943:[c]1[c][c]c2c(c([C][C][N])[c]n2)[c]1 240.16264864 CNP0256541 C16H20N2 55.0543:[C4H7]+;77.0176:[C5H3N]+;83.0855:[C6H8+2H]+H+;91.0535:[C7H8-H]+;95.0852:[C7H10]+H+;105.0699:[C8H9]+;115.0384:[C8H5N]+;142.0677:[C10H7N]+H+;159.0943:[C10H9N2+H]+H+ UHFFFAOYSA NGJMPUDCQIYVMS 67.67036163171133 55.0543_57.6;77.0176_73.0;83.0855_245.9;91.0535_84.5;95.0852_43.8;105.0699_42.3;115.0384_30.7;142.0677_84.5;159.0943_115.3 9 29 804 804_CNP0256541 0.7595241353401193 0.5488226594066552 InChI=1S/C16H20N2/c1-11(2)10-15-16-13(8-9-18(15)3)12-6-4-5-7-14(12)17-16/h4-7,10,15,17H,8-9H2,1-3H3 348.0;1920.0;753.0;2141.0;1058.0;2141.0;1773.0;696.0 2 55.0543:C([C])([C])=[C];77.0176:[c]1[c]c([c])n[c]1;91.0535:[c][c][c][c][c][C][C];105.0699:[c]([c][c][c][c][C][C])[c];107.0495:[C]1[C][c]c([C]N1[C])[n];115.0384:[c]1[c][c]c2[c][c]nc2[c]1;142.0677:[c]1[c][c]c2c([C][C])[c]nc2[c]1;159.0943:[c]1[c][c]c2c([C][C][N])[c]nc2[c]1 240.16264864 CNP0240127 C16H20N2 55.0543:[C4H7]+;77.0176:[C5H2N]+H+;91.0535:[C7H7]+;105.0699:[C8H8]+H+;107.0495:[C6H9N2-2H]+;115.0384:[C8H5N]+;142.0677:[C10H9N-H]+;159.0943:[C10H9N2+H]+H+ UHFFFAOYSA RCNFEGDNDAQFRX 60.97688392621623 55.0543_57.6;77.0176_73.0;91.0535_84.5;105.0699_42.3;107.0495_40.7;115.0384_30.7;142.0677_84.5;159.0943_115.3 8 29 804 804_CNP0240127 0.7222248138794597 0.5339195186675614 InChI=1S/C16H20N2/c17-15-11-5-3-9-13(15)7-1-2-8-14-10-4-6-12-16(14)18/h3-6,9-12H,1-2,7-8,17-18H2 796.0;1772.0;1672.0;1629.0;753.0;1324.0;1572.0;753.0 2 55.0543:[C]([C][C])[C];77.0176:[c]([c])c([c][c])[N];83.0855:[C]([C][C][c][c])[C];91.0535:[c]1[c][c]c([C])[c][c]1;95.0852:[C]([C][C][c][c][c])[C];105.0699:[c]1[c][c]c([C][C])[c][c]1;142.0677:[C]([C][C][c])[C]c1[c][c][c][c][c]1;159.0943:[C]([C][C][c])[C]c1[c][c][c][c]c1[N] 240.16264864 CNP0051418 C16H20N2 55.0543:[C4H8-H]+;77.0176:[C5H5N-2H]+;83.0855:[C6H9+H]+H+;91.0535:[C7H5+H]+H+;95.0852:[C7H10]+H+;105.0699:[C8H7+H]+H+;142.0677:[C11H11-H]+;159.0943:[C11H14N-H]+ UHFFFAOYSA AZQSFIFVCNMUME 59.32107203979328 55.0543_57.6;77.0176_73.0;83.0855_245.9;91.0535_84.5;95.0852_43.8;105.0699_42.3;142.0677_84.5;159.0943_115.3 8 29 804 804_CNP0051418 0.7135514654031199 0.5179095151046387 InChI=1S/C15H25Cl/c1-10(2)12-7-9-15(4)8-5-6-11(3)13(15)14(12)16/h10,12-14H,3,5-9H2,1-2,4H3 696.0;1144.0;796.0;1244.0;1044.0;1044.0;1244.0;1044.0 2 55.0543:[C]([C])[C]=[C];77.0176:[C]([C])[C]Cl;83.0855:[C][C][C][C]([C])[C];91.0535:[C]1[C][C][C][C]C1=[C];95.0852:[C]([C][C][C][C])[C]=[C];105.0699:[C]1[C][C][C]([C])[C]C1=[C];115.0384:[C]([C])C(=[C])[C][C]Cl;159.0943:[C]([C][C]([C]([C])[C])[C]Cl)[C][C] 240.16447848 CNP0331541 C15H25Cl 55.0543:[C4H6]+H+;77.0176:[C3H4Cl+H]+H+;83.0855:[C6H12-H]+;91.0535:[C7H9-2H]+;95.0852:[C7H11]+;105.0699:[C8H11-2H]+;115.0384:[C6H8Cl]+;159.0943:[C9H16Cl]+ UHFFFAOYSA UMQKTOOBIFCOKR 57.54228227559135 55.0543_57.6;77.0176_73.0;83.0855_245.9;91.0535_84.5;95.0852_43.8;105.0699_42.3;115.0384_30.7;159.0943_115.3 8 29 804 804_CNP0331541 0.7134912249993168 0.3804737146956239 InChI=1S/C16H20N2/c1-17(2)15-9-5-13(6-10-15)14-7-11-16(12-8-14)18(3)4/h5-12H,1-4H3 1629.0;1729.0;1224.0;2648.0;1729.0 2 91.0535:[c]1[c]c([c][c][c]1)-[c];105.0699:[c][c]c([c][c])-c([c])[c];115.0384:[c]1[c]c([c][c]c1[N][C])-[c];142.0677:[c]1[c]c([c][c]c1[N][C])-c([c])[c];159.0943:[c]1[c]c([c][c]c1N([C])[C])-c([c])[c] 240.16264864 CNP0101259 C16H20N2 91.0535:[C7H4+2H]+H+;105.0699:[C8H6+2H]+H+;115.0384:[C8H7N-2H]+;142.0677:[C10H9N-H]+;159.0943:[C11H12N]+H+ UHFFFAOYSA YRNWIFYIFSBPAU 42.27249210711077 91.0535_84.5;105.0699_42.3;115.0384_30.7;142.0677_84.5;159.0943_115.3 5 29 804 804_CNP0101259 0.6205820579302196 0.3306846696997932 InChI=1S/C16H20N2/c1-13-7-3-5-9-15(13)17-11-12-18-16-10-6-4-8-14(16)2/h3-10,17-18H,11-12H2,1-2H3 1324.0;1729.0;305.0;1572.0;1729.0 2 55.0543:[c]([c])[c][C];77.0176:[c]([c][c])[c][c][N];91.0535:[c]1[c][c]c([C])[c][c]1;107.0495:[c]([c])[c][c][N][C][C][N];159.0943:[c]1[c][c][c]c([c]1)[N][C][C][N][c][c] 240.16264864 CNP0152923 C16H20N2 55.0543:[C4H5+H]+H+;77.0176:[C5H5N-2H]+;91.0535:[C7H7]+;107.0495:[C6H9N2-2H]+;159.0943:[C10H11N2]+ UHFFFAOYSA ZQMPWXFHAUDENN 36.74068549258396 55.0543_57.6;77.0176_73.0;91.0535_84.5;107.0495_40.7;159.0943_115.3 5 29 804 804_CNP0152923 0.5949460530051776 0.1109933488630036 InChI=1S/C16H20N2/c1-3-7-15(8-4-1)13-17-11-12-18-14-16-9-5-2-6-10-16/h1-10,17-18H,11-14H2 1729.0;305.0 2 55.0543:[c]([c])[c][C];91.0535:[c]1[c][c][c]c([c]1)[C] 240.16264864 CNP0074745 C16H20N2 55.0543:[C4H4+2H]+H+;91.0535:[C7H7]+ UHFFFAOYSA JUHORIMYRDESRB 12.331904366919666 55.0543_57.6;91.0535_84.5 2 29 804 804_CNP0074745 0.467647581961447 1.0 InChI=1S/C10H15NO2S/c1-7(2)10(12)13-5-4-9-8(3)14-6-11-9/h6-7H,4-5H2,1-3H3 1746.0;1745.0;1706.0;2128.0;2028.0;1594.0 2 65.0383:[C][C][c][c][C];81.0171:[C]([C][c]n[c])[O];92.0577:[C][C]c([c][C])n[c];136.0757:[C]([C][c]n[c])O[C][C]([C])[C];137.0785:[C]([C][c]n[c])O[C][C]([C])[C];165.071:[C]([C]c([c][C])n[c])OC([C][C])=O 213.08234972 CNP0249585 C10H15NO2S 65.0383:[C5H7-2H]+;81.0171:[C4H5NO-2H]+;92.0577:[C6H8N-2H]+;136.0757:[C8H12NO-2H]+;137.0785:[C8H12NO-H]+;165.071:[C9H12NO2-H]+ UHFFFAOYSA KMEDDQQKAPHCLF 70.7341399368054 65.0383_7.8;81.0171_30.3;92.0577_74.9;136.0757_802.8;137.0785_62.4;165.071_25.0 6 14 295 295_CNP0249585 1.0 0.2863235687481449 InChI=1S/C10H15NO2S/c1-3-4-10(12)13-6-5-9-8(2)11-7-14-9/h7H,3-6H2,1-2H3 1746.0;1706.0;1968.0;1594.0 2 65.0383:[C][C][c][c][C];92.0577:[C][C][c]c([C])n[c];156.0679:[C]([C])[C][C]O[C][C][c]s[c];165.071:[C]([C])C(=O)O[C][C][c]c([C])n[c] 213.08234972 CNP0421538 C10H15NO2S 65.0383:[C5H7-2H]+;92.0577:[C6H8N-2H]+;156.0679:[C8H12OS]+;165.071:[C9H12NO2-H]+ UHFFFAOYSA GDRZNYCKSKHESZ 20.25285137903681 65.0383_7.8;92.0577_74.9;156.0679_11.8;165.071_25.0 4 14 295 295_CNP0421538 0.9994571609735587 0.0245163754131989 InChI=1S/C10H15NO2S/c1-2-3-9-11-14(12,13)10-7-5-4-6-8-10/h4-8,11H,2-3,9H2,1H3 1696.0;1224.0 2 62.0192:[c]([c])[c][c][c];65.0383:[c]([c][c][c])[c] 213.08234972 CNP0249531 C10H15NO2S 62.0192:[C5H4-2H]+;65.0383:[C5H5]+ UHFFFAOYSA IPRJXAGUEGOFGG 1.734144729220472 62.0192_9.3;65.0383_7.8 2 14 295 295_CNP0249531 0.9992500443051872 1.0 InChI=1S/C11H12N2O2/c14-10-6-7-13(11(15)12-10)8-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,12,14,15) 348.0;970.0;915.0;305.0;305.0;405.0;710.0;808.0;305.0;405.0;1353.0;753.0;653.0;753.0;448.0;1496.0;1661.0;710.0;753.0;653.0;653.0;753.0;653.0;1013.0;610.0 2 77.0391:[c]1[c][c][c][c][c]1;82.0288:[C][C][C]=N[C]=O;85.0394:[C]([C]C(=[N])[O])[N];91.0544:[c]1[c][c][c]c([c]1)[C];92.0569:[c]1[c][c][c]c([c]1)[C];93.0703:[c]1[c][c][c]c([c]1)[C];104.0582:[c]1[c][c][c]c([c]1)[C][N];111.045:[C]1[C][C]=NC(N1[C])=O;114.0426:[C]1[C]C(=NC([N]1)=O)[O];115.0495:[C]1[C]C(=NC([N]1)=O)[O];117.0575:[c]1[c][c][c]c([c]1)[C][N][C];118.0636:[c]1[c][c][c]c([c]1)[C][N][C];120.081:[c]1[c][c][c]c([c]1)[C][N][C];121.0836:[c]1[c][c][c]c([c]1)[C][N][C];129.0567:[C]1[C]C(=NC(N1[C])=O)[O];130.065:[c]1[c][c][c]c([c]1)[C]N([C])[C];131.049:[c]1[c][c][c]c([c]1)[C][N][C][N];132.0549:[c]1[c][c][c]c([c]1)[C][N][C]=O;132.0809:[c]1[c][c][c]c([c]1)[C][N][C][C];133.0837:[c]1[c][c][c]c([c]1)[C][N][C][C];148.0758:[c]1[c][c][c]c([c]1)[C]N([C])[C]=O;160.0755:[c]1[c][c][c]c([c]1)[C]N([C][C])[C]=O;161.0807:[c]1[c][c][c]c([c]1)[C]N([C][C])[C]=O;173.08:[c]1[c][c][c]c([c]1)[C][N]C(N=[C][C])=O;177.102:[c]1[c][c][c]c([c]1)[C][N][C][C]C(=[N])[O] 204.089877624 CNP0271575 C11H12N2O2 77.0391:[C6H5]+;82.0288:[C4H3NO]+H+;85.0394:[C3H5N2O]+;91.0544:[C7H7]+;92.0569:[C7H7]+H+;93.0703:[C7H7+H]+H+;104.0582:[C7H7N-H]+;111.045:[C5H5N2O+H]+H+;114.0426:[C4H5N2O2]+H+;115.0495:[C4H5N2O2+H]+H+;117.0575:[C8H7N]+;118.0636:[C8H9N-H]+;120.081:[C8H9N]+H+;121.0836:[C8H9N+H]+H+;129.0567:[C5H7N2O2+H]+H+;130.065:[C9H9N-H]+;131.049:[C8H7N2]+;132.0549:[C8H7NO-H]+;132.0809:[C9H11N-H]+;133.0837:[C9H11N]+;148.0758:[C9H9NO]+H+;160.0755:[C10H11NO-H]+;161.0807:[C10H11NO]+;173.08:[C10H8N2O]+H+;177.102:[C10H12N2O]+H+ UHFFFAOYSA RAGSBUDIXSABRI 342.65293267494496 77.0391_11.1;82.0288_26.4;85.0394_11.5;91.0544_263.9;92.0569_22.6;93.0703_18.8;104.0582_37.7;111.045_12.4;114.0426_116.9;115.0495_8.1;117.0575_20.7;118.0636_11.7;120.081_999.0;121.0836_62.2;129.0567_12.3;130.065_39.6;131.049_105.6;132.0549_14.3;132.0809_184.7;133.0837_18.3;148.0758_49.0;160.0755_47.1;161.0807_13.2;173.08_9.0;177.102_39.6 25 31 301 301_CNP0271575 0.5273532178734671 0.9444511606686468 InChI=1S/C11H12N2O2/c14-11(15)7-12-10-6-5-8-3-1-2-4-9(8)13-10/h1-4H,5-7H2,(H,12,13)(H,14,15) 653.0;1013.0;1213.0;653.0;653.0;1572.0;1629.0;753.0;653.0;1629.0;653.0;1013.0;653.0;653.0;1309.0;753.0;653.0;753.0;653.0;713.0;1001.0;613.0;713.0;1156.0;1256.0;1056.0;1639.0 2 77.0391:[c]1[c][c][c][c][c]1;82.0288:[C]([C])=N[C][C]=O;85.0394:[C]([C]N=[C][N])=O;91.0544:[c]1[c][c]c([C])[c][c]1;92.0569:[c]1[c][c][c]c([c]1)[N];93.0703:[c]([c][c][c][C][C])[c];95.0497:[C]1[C][c][c][N]C1=[N];103.0544:[c]1[c][c]c([C][C])[c][c]1;104.0582:[c]1[c][c]c([C][C])[c][c]1;105.045:[C]1[C]c([c])[c][N]C1=[N];105.069:[c]1[c][c]c([C][C])[c][c]1;111.045:[C]([C])C(=N[C][C]=O)[N];114.0426:C([C])(=N[C]C(=O)[O])[N];115.0495:C([C])(=N[C]C(=O)[O])[N];117.0575:[c]1[c][c][c]c([c]1)[N][C][C];118.0636:[c]1[c][c]c([C][C])c([c]1)[N];120.081:[c]1[c][c]c([C][C])c([c]1)[N];121.0836:[c]1[c][c]c([C][C])c([c]1)[N];129.0567:[C]([C])C(=N[C]C(=O)[O])[N];130.065:[c]1[c][c]c2[C][C][C][N]c2[c]1;131.049:[c]1[c][c][c]c([c]1)[N]C([C])=[N];132.0809:[c]1[c][c]c2[C][C][C][N]c2[c]1;133.0837:[c]1[c][c]c2[C][C][C][N]c2[c]1;160.0755:[c]1[c][c][c]c([c]1)[N][C]=N[C][C]=O;161.0807:[c]1[c][c][c]c([c]1)[N][C]=N[C][C]=O;173.08:[c]1[c][c][c]c([c]1)[N]C([C])=N[C][C]=O;177.102:[c]1[c][c][c]c([c]1)[N]C([C])=N[C][C][O] 204.089877624 CNP0149292 C11H12N2O2 77.0391:[C6H4]+H+;82.0288:[C4H3NO]+H+;85.0394:[C3H2N2O+2H]+H+;91.0544:[C7H6]+H+;92.0569:[C6H5N]+H+;93.0703:[C7H8]+H+;95.0497:[C5H5N2+H]+H+;103.0544:[C8H8-H]+;104.0582:[C8H8]+;105.045:[C6H6N2-H]+;105.069:[C8H8]+H+;111.045:[C5H6N2O]+H+;114.0426:[C4H6N2O2]+;115.0495:[C4H6N2O2]+H+;117.0575:[C8H7N]+;118.0636:[C8H9N-H]+;120.081:[C8H9N]+H+;121.0836:[C8H9N+H]+H+;129.0567:[C5H8N2O2]+H+;130.065:[C9H9N-H]+;131.049:[C8H7N2]+;132.0809:[C9H9N]+H+;133.0837:[C9H9N+H]+H+;160.0755:[C9H6N2O+H]+H+;161.0807:[C9H6N2O+2H]+H+;173.08:[C10H8N2O]+H+;177.102:[C10H10N2O+2H]+H+ UHFFFAOYSA WIMRYHOZLBQVIW 323.6189599713675 77.0391_11.1;82.0288_26.4;85.0394_11.5;91.0544_263.9;92.0569_22.6;93.0703_18.8;95.0497_24.5;103.0544_226.2;104.0582_37.7;105.045_30.2;105.069_18.8;111.045_12.4;114.0426_116.9;115.0495_8.1;117.0575_20.7;118.0636_11.7;120.081_999.0;121.0836_62.2;129.0567_12.3;130.065_39.6;131.049_105.6;132.0809_184.7;133.0837_18.3;160.0755_47.1;161.0807_13.2;173.08_9.0;177.102_39.6 27 31 301 301_CNP0149292 0.5336138534696705 0.908735236798418 InChI=1S/C11H12N2O2/c14-10-7-12-11(15)9(13-10)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,15)(H,13,14) 348.0;1201.0;1213.0;348.0;348.0;448.0;2142.0;753.0;653.0;2342.0;653.0;808.0;348.0;448.0;1061.0;961.0;1061.0;448.0;970.0;1018.0;1170.0;610.0;753.0;653.0;1013.0;1061.0 2 77.0391:[c]1[c][c][c][c][c]1;82.0288:[C]([C])C(=N[C])[O];85.0394:[C]([C]N=[C][O])=[N];91.0544:[c]1[c][c][c]c([c]1)[C];92.0569:[c]1[c][c][c]c([c]1)[C];93.0703:[c]1[c][c][c]c([c]1)[C];95.0497:[c]([c])[c][C][C][C][O];103.0544:[c]1[c][c][c]c([c]1)[C][C];104.0582:[c]1[c][c][c]c([c]1)[C][C];105.045:[c]([c])c([c])[C][C][C][O];105.069:[c]1[c][c][c]c([c]1)[C][C];111.045:[C]1([C])C(=N[C][C]=N1)[O];114.0426:C=1([C]N=C([C]N1)[O])[O];115.0495:C=1([C]N=C([C]N1)[O])[O];117.0575:[c]1[c][c][c]c([c]1)[C][C][N];118.0636:[c]1[c][c][c]c([c]1)[C][C][N];120.081:[c]1[c][c][c]c([c]1)[C][C][N];129.0567:[C]1([C])C(=N[C]C(=N1)[O])[O];130.065:[c]1[c][c][c]c([c]1)[C][C][C]=[N];132.0549:[c]1[c][c][c]c([c]1)[C][C][C][O];132.0809:[c]1[c][c][c]c([c]1)[C][C][C]=[N];148.0758:[c]1[c][c][c]c([c]1)[C][C]C(=[N])[O];160.0755:[c]1[c][c][c]c([c]1)[C][C]C(=N[C])[O];161.0807:[c]1[c][c][c]c([c]1)[C][C]C(=N[C])[O];173.08:[c]1[c][c][c]c([c]1)[C][C](C(=[N])[O])N=[C];177.102:[c]1[c][c][c]c([c]1)[C][C](C(=N[C])[O])[N] 204.089877624 CNP0129717 C11H12N2O2 77.0391:[C6H5]+;82.0288:[C4H6NO-2H]+;85.0394:[C3H2N2O+2H]+H+;91.0544:[C7H7]+;92.0569:[C7H7]+H+;93.0703:[C7H7+H]+H+;95.0497:[C6H6O]+H+;103.0544:[C8H8-H]+;104.0582:[C8H8]+;105.045:[C7H7O-2H]+;105.069:[C8H8]+H+;111.045:[C5H5N2O+H]+H+;114.0426:[C4H5N2O2]+H+;115.0495:[C4H5N2O2+H]+H+;117.0575:[C8H8N-H]+;118.0636:[C8H8N]+;120.081:[C8H8N+H]+H+;129.0567:[C5H7N2O2+H]+H+;130.065:[C9H7N]+H+;132.0549:[C9H9O-H]+;132.0809:[C9H7N+2H]+H+;148.0758:[C9H9NO]+H+;160.0755:[C10H11NO-H]+;161.0807:[C10H11NO]+;173.08:[C10H8N2O]+H+;177.102:[C10H11N2O+H]+H+ UHFFFAOYSA UZOJHXFWJFSFAI 311.38079391403846 77.0391_11.1;82.0288_26.4;85.0394_11.5;91.0544_263.9;92.0569_22.6;93.0703_18.8;95.0497_24.5;103.0544_226.2;104.0582_37.7;105.045_30.2;105.069_18.8;111.045_12.4;114.0426_116.9;115.0495_8.1;117.0575_20.7;118.0636_11.7;120.081_999.0;129.0567_12.3;130.065_39.6;132.0549_14.3;132.0809_184.7;148.0758_49.0;160.0755_47.1;161.0807_13.2;173.08_9.0;177.102_39.6 26 31 301 301_CNP0129717 1.0 0.8798647685148748 InChI=1S/C11H12N2O2/c12-9-4-2-1-3-8(9)7-5-10(11(14)15)13-6-7/h1-4,6,10,13H,5,12H2,(H,14,15) 753.0;1320.0;1265.0;1877.0;348.0;2077.0;1877.0;1158.0;960.0;1672.0;1977.0;1934.0;958.0;958.0;653.0;653.0;1060.0;1672.0;958.0;753.0;753.0;1584.0;653.0;653.0;1784.0;1477.0;1584.0;1048.0;1639.0 2 77.0391:[c]1[c][c][c][c][c]1;82.0288:[C]([C])([C]=O)[N][C];85.0394:[C][C][C]C(=O)[O];91.0544:[c][c][c][c]C([C])=[C];92.0569:[c]1[c][c][c]c([c]1)[N];93.0703:[c][c][c][c]C([C])=[C];95.0497:C([C])(=[C][N])[c][c][N];103.0544:[c]1[c][c]c([C]=[C])[c][c]1;104.0582:[c]1[c][c]c([C])c([c]1)[N];105.045:C=1([C][C][N][C]1)[c][c][N];105.069:[c]([c][c][c]C([C])=[C])[c];111.045:C([C][C]C(=O)[O])(=[C])[c];114.0426:[c]1[c][c]c([C]=[C][N])[c][c]1;115.0495:[c]1[c][c]c([C]=[C][N])[c][c]1;117.0575:[c]1[c][c]c([C]=[C])c([c]1)[N];118.0636:[c]1[c][c]c([C]=[C])c([c]1)[N];120.081:[c]1[c][c]c([C][C])c([c]1)[N];121.0836:C=1([C][C][N][C]1)c([c])[c][N];129.0567:[c]1[c][c]c(C([C])=[C][N])[c][c]1;130.065:[c]1[c][c]c(C([C])=[C])c([c]1)[N];131.049:[c]1[c][c]c([C]=[C][N])c([c]1)[N];132.0549:[c]([c])[c]C=1[C][C]([C]=O)[N][C]1;132.0809:[c]1[c][c]c(C([C])=[C])c([c]1)[N];133.0837:[c]1[c][c]c([C]=[C][N])c([c]1)[N];148.0758:[c][c][c][c]C=1[C][C]([C]=O)[N][C]1;160.0755:[c]1[c][c]c([C][C][C][C]=O)c([c]1)[N];161.0807:[c]([c])c([c]C=1[C][C]([C]=O)[N][C]1)[N];173.08:[c]1[c][c]c(C=2[C][C]([C][O])[N][C]2)[c][c]1;177.102:[c]1[c][c]c([C]=[C][N][C][C][O])c([c]1)[N] 204.089877624 CNP0132187 C11H12N2O2 77.0391:[C6H3+H]+H+;82.0288:[C4H4NO]+;85.0394:[C4H4O2]+H+;91.0544:[C7H6]+H+;92.0569:[C6H6N]+;93.0703:[C7H6+2H]+H+;95.0497:[C5H6N2]+H+;103.0544:[C8H4+2H]+H+;104.0582:[C7H6N]+;105.045:[C6H6N2-H]+;105.069:[C8H7+H]+H+;111.045:[C6H5O2+H]+H+;114.0426:[C8H4N]+;115.0495:[C8H4N]+H+;117.0575:[C8H7N]+;118.0636:[C8H7N]+H+;120.081:[C8H8N+H]+H+;121.0836:[C7H7N2+H]+H+;129.0567:[C9H6N]+H+;130.065:[C9H9N-H]+;131.049:[C8H8N2-H]+;132.0549:[C8H6NO]+;132.0809:[C9H9N]+H+;133.0837:[C8H8N2]+H+;148.0758:[C9H7NO+2H]+H+;160.0755:[C10H7NO+2H]+H+;161.0807:[C9H8N2O]+H+;173.08:[C11H10NO]+H+;177.102:[C10H10N2O+2H]+H+ UHFFFAOYSA KPYXDIVTPWLGHB 301.4882432889834 77.0391_11.1;82.0288_26.4;85.0394_11.5;91.0544_263.9;92.0569_22.6;93.0703_18.8;95.0497_24.5;103.0544_226.2;104.0582_37.7;105.045_30.2;105.069_18.8;111.045_12.4;114.0426_116.9;115.0495_8.1;117.0575_20.7;118.0636_11.7;120.081_999.0;121.0836_62.2;129.0567_12.3;130.065_39.6;131.049_105.6;132.0549_14.3;132.0809_184.7;133.0837_18.3;148.0758_49.0;160.0755_47.1;161.0807_13.2;173.08_9.0;177.102_39.6 29 31 301 301_CNP0132187 0.49467841963085535 0.8727267625581443 InChI=1S/C11H12N2O2/c1-9(14)15-11-7-8-13(12-11)10-5-3-2-4-6-10/h2-6H,7-8H2,1H3 305.0;1354.0;665.0;468.0;1684.0;611.0;918.0;1048.0;753.0;853.0;611.0;511.0;611.0;405.0;1236.0;1013.0;1136.0;961.0;1136.0;460.0;360.0;1091.0;1596.0 2 77.0391:[c]1[c][c][c][c][c]1;82.0288:[C]([C])OC([C])=[N];85.0394:[C]1[C]C(=N[N]1)[O];92.0569:[c]1[c][c][c]c([c]1)[N];95.0497:[C]1[C][C]=NN1[c][c];104.0582:[c]1[c][c][c]c([c]1)[N][C];105.045:[c]1[c][c][c]c([c]1)[N][N];111.045:[C]1[C]C(=N[N]1)O[C][C];114.0426:[C]1[C]C(=N[N]1)O[C]=O;115.0495:[C]1[C]C(=N[N]1)O[C]=O;118.0636:[c]1[c][c][c]c([c]1)[N][C][C];120.081:[c]1[c][c][c]c([c]1)[N][C][C];121.0836:[c]1[c][c][c]c([c]1)[N][C][C];129.0567:[C]1[C]C(=N[N]1)OC([C])=O;130.065:[c]1[c][c][c]c([c]1)[N][C][C][C];131.049:[c]1[c][c][c]c([c]1)[N]N=[C][C];132.0809:[c]1[c][c][c]c([c]1)[N][C][C][C];133.0837:[c]1[c][c][c]c([c]1)N([C][C])[N];148.0758:[c]1[c][c][c]c([c]1)[N][C][C][C][O];160.0755:[c]1[c][c][c]c([c]1)N2[C][C]C(=N2)[O];161.0807:[c]1[c][c][c]c([c]1)N2[C][C]C(=N2)[O];173.08:[c]1[c][c][c]c([c]1)N2[C][C]C(=N2)O[C];177.102:[c]1[c][c][c]c([c]1)[N]N=C([C])O[C][C] 204.089877624 CNP0150521 C11H12N2O2 77.0391:[C6H5]+;82.0288:[C4H5NO-H]+;85.0394:[C3H4N2O]+H+;92.0569:[C6H5N]+H+;95.0497:[C5H5N2+H]+H+;104.0582:[C7H7N-H]+;105.045:[C6H5N2]+;111.045:[C5H7N2O]+;114.0426:[C4H4N2O2+H]+H+;115.0495:[C4H4N2O2+2H]+H+;118.0636:[C8H9N-H]+;120.081:[C8H9N]+H+;121.0836:[C8H9N+H]+H+;129.0567:[C5H7N2O2+H]+H+;130.065:[C9H9N-H]+;131.049:[C8H7N2]+;132.0809:[C9H9N]+H+;133.0837:[C8H9N2]+;148.0758:[C9H9NO]+H+;160.0755:[C9H9N2O-H]+;161.0807:[C9H9N2O]+;173.08:[C10H9N2O]+;177.102:[C10H10N2O+2H]+H+ UHFFFAOYSA KEKBLIAQVPGFMT 299.0423846144585 77.0391_11.1;82.0288_26.4;85.0394_11.5;92.0569_22.6;95.0497_24.5;104.0582_37.7;105.045_30.2;111.045_12.4;114.0426_116.9;115.0495_8.1;118.0636_11.7;120.081_999.0;121.0836_62.2;129.0567_12.3;130.065_39.6;131.049_105.6;132.0809_184.7;133.0837_18.3;148.0758_49.0;160.0755_47.1;161.0807_13.2;173.08_9.0;177.102_39.6 23 31 301 301_CNP0150521 0.4825260528916823 0.8314133902430225 InChI=1S/C11H12N2O2/c1-2-11(8-6-4-3-5-7-8)9(14)12-10(15)13-11/h3-7H,2H2,1H3,(H2,12,13,14,15) 348.0;1158.0;1101.0;1201.0;1877.0;2142.0;1001.0;1001.0;1101.0;808.0;796.0;896.0;1309.0;1309.0;1509.0;2285.0;448.0;1366.0;958.0;961.0;961.0;1058.0;710.0;610.0;808.0;1018.0 2 77.0391:[c]1[c][c][c][c][c]1;82.0288:[C]([C])[C]C(=[N])[O];91.0544:[c]1[c][c][c]c([c]1)[C];92.0569:[c]1[c][c][c]c([c]1)[C];93.0703:[C]([C])[C]c([c][c])[c];95.0497:[C]([C])[C]([c][c])[C][O];103.0544:[c]1[c][c][c]c([c]1)[C][C];104.0582:[c]1[c][c][c]c([c]1)[C][C];105.069:[c]1[c][c][c]c([c]1)[C][C];111.045:[C]([C])[C]1[C]=NC(=N1)[O];114.0426:[C]1([C])C(=NC(=N1)[O])[O];115.0495:[C]1([C])C(=NC(=N1)[O])[O];117.0575:[c]1[c][c][c]c([c]1)[C]([C])[N];118.0636:[c]1[c][c][c]c([c]1)[C]([C])[N];120.081:[c]1[c][c][c]c([c]1)[C]([C])[N];121.0836:[C]([C])[C](c([c][c])[c][c])[N];129.0567:[C]([C])[C]1C(=NC(=N1)[O])[O];131.049:[c]1[c][c][c]c([c]1)[C]([C])[C][O];132.0549:[c]1[c][c][c]c([c]1)[C]C(=[N])[O];132.0809:[C]([C])[C](c1[c][c][c][c][c]1)[N];133.0837:[C]([C])[C](c1[c][c][c][c][c]1)[N];148.0758:[c]1[c][c][c]c([c]1)[C]([C])C(=[N])[O];160.0755:[C]([C])[C](c1[c][c][c][c][c]1)C(=[N])[O];161.0807:[C]([C])[C](c1[c][c][c][c][c]1)C(=[N])[O];173.08:[c]1[c][c][c]c([c]1)C2([C])[C]=NC(=N2)[O];177.102:[C]([C])C(c1[c][c][c][c][c]1)(C(=[N])[O])[N] 204.089877624 CNP0319387 C11H12N2O2 77.0391:[C6H5]+;82.0288:[C4H6NO-2H]+;91.0544:[C7H5+H]+H+;92.0569:[C7H5+2H]+H+;93.0703:[C7H8]+H+;95.0497:[C6H7O]+;103.0544:[C8H7]+;104.0582:[C8H7]+H+;105.069:[C8H7+H]+H+;111.045:[C5H5N2O+H]+H+;114.0426:[C4H4N2O2+H]+H+;115.0495:[C4H4N2O2+2H]+H+;117.0575:[C8H7N]+;118.0636:[C8H7N]+H+;120.081:[C8H7N+2H]+H+;121.0836:[C8H9N+H]+H+;129.0567:[C5H7N2O2+H]+H+;131.049:[C9H8O-H]+;132.0549:[C8H6NO]+;132.0809:[C9H10N]+;133.0837:[C9H10N]+H+;148.0758:[C9H8NO+H]+H+;160.0755:[C10H11NO-H]+;161.0807:[C10H11NO]+;173.08:[C10H7N2O+H]+H+;177.102:[C10H11N2O+H]+H+ UHFFFAOYSA UDTWZFJEMMUFLC 284.88623643199014 77.0391_11.1;82.0288_26.4;91.0544_263.9;92.0569_22.6;93.0703_18.8;95.0497_24.5;103.0544_226.2;104.0582_37.7;105.069_18.8;111.045_12.4;114.0426_116.9;115.0495_8.1;117.0575_20.7;118.0636_11.7;120.081_999.0;121.0836_62.2;129.0567_12.3;131.049_105.6;132.0549_14.3;132.0809_184.7;133.0837_18.3;148.0758_49.0;160.0755_47.1;161.0807_13.2;173.08_9.0;177.102_39.6 26 31 301 301_CNP0319387 0.534754396633482 0.8015833301361195 InChI=1S/C11H12N2O2/c14-10-5-6-12-7-8-3-1-2-4-9(8)13(15)11(10)12/h1-4,10,14H,5-7H2 653.0;1977.0;1306.0;610.0;710.0;1463.0;1525.0;1013.0;610.0;610.0;1571.0;1570.0;1670.0;1877.0;653.0;753.0;1260.0;1570.0;1570.0;1460.0;1671.0;696.0;696.0;796.0;1460.0 2 77.0391:[c]1[c][c][c][c][c]1;82.0288:[c]([c])[c]N(=[C])=O;85.0394:[C]([C])[N][C]=[N]=O;91.0544:[c]1[c][c]c([C])[c][c]1;92.0569:[c]1[c][c]c([C])[c][c]1;103.0544:[C]([C])(C([N])=[N]=O)[O];104.0582:[c]1[c][c]c([C])c([c]1)[N];111.045:[C]1[C][C]C(N1[C])=[N]=O;114.0426:[C]1[C][C](C([N]1)=[N]=O)[O];115.0495:[C]1[C][C](C([N]1)=[N]=O)[O];117.0575:[c]1[c][c]c([C][N][C])[c][c]1;118.0636:[c]([c])c([C][N][C])[c][c][c];120.081:[c]([c])c([C][N][C])[c][c][c];121.0836:[c]([c][c][c][C][N][C][C])[c];129.0567:[C]1[C][C](C(N1[C])=[N]=O)[O];130.065:[C]1[C][C](C(N1[C])=[N]=O)[O];131.049:[c]1[c][c]c2[C][N][C]=Nc2[c]1;132.0549:[c]([c])c([C])c([c][c])N(=[C])=O;132.0809:[c]([c])c([C][N][C][C])[c][c][c];133.0837:[c]1[c][c]c2[C][N][C]=Nc2[c]1;148.0758:[c]1[c][c]c([C][N][C][C][O])[c][c]1;160.0755:[c]1[c][c]c2[C]N([C])[C]=N(c2[c]1)=O;161.0807:[c]1[c][c]c2[C]N([C])[C]=N(c2[c]1)=O;173.08:[c]1[c][c]c2[C]N([C][C])[C]=N(c2[c]1)=O;177.102:[c]1[c][c]c2[C][N]C([C]([C])[O])=Nc2[c]1 204.089877624 CNP0054312 C11H12N2O2 77.0391:[C6H4]+H+;82.0288:[C4H2NO+H]+H+;85.0394:[C3H4N2O]+H+;91.0544:[C7H6]+H+;92.0569:[C7H6+H]+H+;103.0544:[C3H4N2O2+2H]+H+;104.0582:[C7H6N]+;111.045:[C5H6N2O]+H+;114.0426:[C4H6N2O2]+;115.0495:[C4H6N2O2]+H+;117.0575:[C8H6N]+H+;118.0636:[C8H8N]+;120.081:[C8H8N+H]+H+;121.0836:[C8H10N]+H+;129.0567:[C5H8N2O2]+H+;130.065:[C5H8N2O2+H]+H+;131.049:[C8H6N2]+H+;132.0549:[C8H6NO]+;132.0809:[C9H10N]+;133.0837:[C8H6N2+2H]+H+;148.0758:[C9H8NO+H]+H+;160.0755:[C9H8N2O]+;161.0807:[C9H8N2O]+H+;173.08:[C10H10N2O-H]+;177.102:[C10H10N2O+2H]+H+ UHFFFAOYSA IGPJOUIOWWRVIN 274.6648788544899 77.0391_11.1;82.0288_26.4;85.0394_11.5;91.0544_263.9;92.0569_22.6;103.0544_226.2;104.0582_37.7;111.045_12.4;114.0426_116.9;115.0495_8.1;117.0575_20.7;118.0636_11.7;120.081_999.0;121.0836_62.2;129.0567_12.3;130.065_39.6;131.049_105.6;132.0549_14.3;132.0809_184.7;133.0837_18.3;148.0758_49.0;160.0755_47.1;161.0807_13.2;173.08_9.0;177.102_39.6 25 31 301 301_CNP0054312 0.46646780551659334 0.7722788578846341 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15) 1225.0;1584.0;1629.0;1773.0;1225.0;1573.0;1224.0;1672.0;1773.0;1585.0;1674.0;448.0;348.0;448.0;1772.0;1672.0;448.0;348.0;1672.0;448.0;1572.0;1584.0;1584.0;1048.0;2067.0 2 77.0391:[c]1[c][c][c][c][c]1;82.0288:[c][C][C]([C]=O)[N];85.0394:[c][C][C]C(=O)[O];91.0544:[c]1[c][c]c([c])[c][c]1;92.0569:[c]1[c][c][c]c([c]1)[n];103.0544:[c]1[c][c]c([c][C])[c][c]1;104.0582:[c]1[c][c][c]c([c]1)n[c];105.045:c1([C][C][N])[c]n[c][c]1;105.069:[c]1[c][c]c([c][C])[c][c]1;111.045:[c]([C][C]([C]=O)[N])[c][n];114.0426:[c]1[c][c]c(c([C])[c])[c][c]1;115.0495:[c]1[c][c]c2[c][c]nc2[c]1;117.0575:[c]1[c][c]c2[c][c]nc2[c]1;118.0636:[c]1[c][c]c2[c][c]nc2[c]1;120.081:[c]([c])c1c([c])c([C])[c]n1;121.0836:c1([C][C][N])[c]n[c]c1[c];129.0567:[c]1[c][c]c2c([C])[c]nc2[c]1;130.065:[c]1[c][c]c2c([C])[c]nc2[c]1;131.049:[c]([c])c1[c]c([C][C][N])[c]n1;132.0809:[c]1[c][c]c2c([C])[c]nc2[c]1;133.0837:[c]([c])c1[c]c([C][C][N])[c]n1;160.0755:[c]([c])c1[c]c([C][C]([C]=O)[N])[c]n1;161.0807:[c]([c])c1[c]c([C][C]([C]=O)[N])[c]n1;173.08:[c]1[c][c]c2c([C][C][C][O])[c]nc2[c]1;177.102:[c]([c])c1c([c])c([C][C]([C][O])[N])[c]n1 204.089877624 CNP0167976 C11H12N2O2 77.0391:[C6H4]+H+;82.0288:[C4H4NO]+;85.0394:[C4H3O2+H]+H+;91.0544:[C7H4+2H]+H+;92.0569:[C6H5N]+H+;103.0544:[C8H6]+H+;104.0582:[C7H6N]+;105.045:[C6H6N2-H]+;105.069:[C8H6+2H]+H+;111.045:[C5H6N2O]+H+;114.0426:[C9H7-H]+;115.0495:[C8H6N-H]+;117.0575:[C8H6N]+H+;118.0636:[C8H6N+H]+H+;120.081:[C8H7N+2H]+H+;121.0836:[C7H7N2+H]+H+;129.0567:[C9H8N-H]+;130.065:[C9H8N]+;131.049:[C8H8N2-H]+;132.0809:[C9H8N+H]+H+;133.0837:[C8H8N2]+H+;160.0755:[C9H8N2O]+;161.0807:[C9H8N2O]+H+;173.08:[C11H10NO]+H+;177.102:[C10H11N2O+H]+H+ UHFFFAOYSA QIVBCDIJIAJPQS 264.62361549702695 77.0391_11.1;82.0288_26.4;85.0394_11.5;91.0544_263.9;92.0569_22.6;103.0544_226.2;104.0582_37.7;105.045_30.2;105.069_18.8;111.045_12.4;114.0426_116.9;115.0495_8.1;117.0575_20.7;118.0636_11.7;120.081_999.0;121.0836_62.2;129.0567_12.3;130.065_39.6;131.049_105.6;132.0809_184.7;133.0837_18.3;160.0755_47.1;161.0807_13.2;173.08_9.0;177.102_39.6 25 31 301 301_CNP0167976 0.4895819874050194 0.7704294709548436 InChI=1S/C11H12N2O2/c12-9(11(14)15)6-8-5-7-3-1-2-4-10(7)13-8/h1-5,9,13H,6,12H2,(H,14,15) 1225.0;1585.0;1630.0;1325.0;1225.0;1674.0;1225.0;1672.0;1585.0;1325.0;448.0;348.0;448.0;1772.0;1672.0;448.0;348.0;1672.0;448.0;1572.0;1584.0;1584.0;1048.0;2067.0 2 77.0391:[c]1[c][c][c][c][c]1;82.0288:[c][C][C]([C]=O)[N];85.0394:[c][C][C]C(=O)[O];91.0544:[c]1[c][c]c([c])[c][c]1;92.0569:[c]1[c][c][c]c([c]1)[n];103.0544:[c]1[c][c]c([c][c])[c][c]1;104.0582:[c]1[c][c]c([c])c([c]1)[n];105.045:[c]1[c]c([C][C][N])n[c]1;111.045:c([c])([C][C]([C]=O)[N])[n];114.0426:[c]([C][C](C(=O)[O])[N])[n];115.0495:[c]1[c][c]c2[c][c]nc2[c]1;117.0575:[c]1[c][c]c2[c][c]nc2[c]1;118.0636:[c]1[c][c]c2[c][c]nc2[c]1;120.081:[c]([c])c1c([c])[c]c([C])n1;121.0836:c1([c])[c]c([C][C][N])n[c]1;129.0567:[c]1[c][c]c2[c]c([C])nc2[c]1;130.065:[c]1[c][c]c2[c]c([C])nc2[c]1;131.049:[c]([c])c1[c][c]c([C][C][N])n1;132.0809:[c]1[c][c]c2[c]c([C])nc2[c]1;133.0837:[c]([c])c1[c][c]c([C][C][N])n1;160.0755:[c]([c])c1[c][c]c([C][C]([C]=O)[N])n1;161.0807:[c]([c])c1[c][c]c([C][C]([C]=O)[N])n1;173.08:[c]1[c][c]c2[c]c([C][C][C][O])nc2[c]1;177.102:[c]([c])c1c([c])[c]c([C][C]([C][O])[N])n1 204.089877624 CNP0071841 C11H12N2O2 77.0391:[C6H4]+H+;82.0288:[C4H4NO]+;85.0394:[C4H3O2+H]+H+;91.0544:[C7H5+H]+H+;92.0569:[C6H5N]+H+;103.0544:[C8H5+H]+H+;104.0582:[C7H6N]+;105.045:[C6H6N2-H]+;111.045:[C5H6N2O]+H+;114.0426:[C4H7N2O2-H]+;115.0495:[C8H6N-H]+;117.0575:[C8H6N]+H+;118.0636:[C8H6N+H]+H+;120.081:[C8H7N+2H]+H+;121.0836:[C7H7N2+H]+H+;129.0567:[C9H8N-H]+;130.065:[C9H8N]+;131.049:[C8H8N2-H]+;132.0809:[C9H8N+H]+H+;133.0837:[C8H8N2]+H+;160.0755:[C9H8N2O]+;161.0807:[C9H8N2O]+H+;173.08:[C11H10NO]+H+;177.102:[C10H11N2O+H]+H+ UHFFFAOYSA KYNMONSTYCGIDJ 263.9899176418835 77.0391_11.1;82.0288_26.4;85.0394_11.5;91.0544_263.9;92.0569_22.6;103.0544_226.2;104.0582_37.7;105.045_30.2;111.045_12.4;114.0426_116.9;115.0495_8.1;117.0575_20.7;118.0636_11.7;120.081_999.0;121.0836_62.2;129.0567_12.3;130.065_39.6;131.049_105.6;132.0809_184.7;133.0837_18.3;160.0755_47.1;161.0807_13.2;173.08_9.0;177.102_39.6 24 31 301 301_CNP0071841 0.47875128723724325 0.7176913563078654 InChI=1S/C11H12N2O2/c14-6-1-2-9-8(5-6)7-3-4-12-11(15)10(7)13-9/h1-2,5,7,10,13-14H,3-4H2,(H,12,15) 1213.0;1449.0;1613.0;1213.0;1013.0;1920.0;1613.0;753.0;1156.0;1056.0;1156.0;1256.0;1877.0;1784.0;1056.0;1056.0;1406.0;796.0;1256.0;1684.0;696.0;753.0;653.0;1013.0;1061.0 2 77.0391:[c]1[c][c][c][c][c]1;82.0288:[C]([C])C(=N[C])[O];85.0394:C([C][N])(=N[C])[O];92.0569:[c]1[c][c][c][c]c1[N];95.0497:[C]1[C][C][C]([C]=N1)[N];104.0582:[c]([c])c1c([c])[C][C][N]1;105.045:c([c])([c]c([C])[c][c])[O];111.045:[C]1[C][C][C](C(=N1)[O])[N];114.0426:[c]1[c][c][c]c2[C][C][N]c12;115.0495:[c]1[c][c][c]c2[C][C][N]c12;117.0575:[c]1[c][c][c]c2[C][C][N]c12;118.0636:[c]1[c][c][c]c2[C][C][N]c12;120.081:[C][C][C]1c([c])c([c])[N][C]1;121.0836:[C]1[C][C]2[c][c][N][C]2[C]=N1;129.0567:[c]1[c][c][c]c2[C]([C])[C][N]c12;130.065:[c]1[c][c][c]c2[C]([C])[C][N]c12;131.049:[c]1[c]c([c]c([C]([C])[C])[c]1)[O];132.0549:[c]1[c]c([c]c2[C][C][N]c12)[O];132.0809:[c]1[c][c][c]c2[C]([C])[C][N]c12;133.0837:[C]1[C][C]2[c]c([c])[N][C]2[C]=N1;148.0758:[c]1[c]c([c]c2[C]([C])[C][N]c12)[O];160.0755:[c]1[c]c([c]c2[C]([C][C])[C][N]c12)[O];161.0807:[c]1[c]c([c]c2[C]([C][C])[C][N]c12)[O];173.08:[c]1[c][c][c]c2[C]([C])[C](C(=[N])[O])[N]c12;177.102:[c]1[c]c([c]c2[C]([C][C][N])[C][N]c12)[O] 204.089877624 CNP0127831 C11H12N2O2 77.0391:[C6H2+2H]+H+;82.0288:[C4H5NO-H]+;85.0394:[C3H5N2O]+;92.0569:[C6H3N+2H]+H+;95.0497:[C5H6N2]+H+;104.0582:[C7H6N]+;105.045:[C7H5O]+;111.045:[C5H8N2O-H]+;114.0426:[C8H5N-H]+;115.0495:[C8H5N]+;117.0575:[C8H5N+H]+H+;118.0636:[C8H5N+2H]+H+;120.081:[C8H9N]+H+;121.0836:[C7H6N2+2H]+H+;129.0567:[C9H7N]+;130.065:[C9H7N]+H+;131.049:[C9H8O-H]+;132.0549:[C8H7NO-H]+;132.0809:[C9H7N+2H]+H+;133.0837:[C8H7N2+H]+H+;148.0758:[C9H9NO]+H+;160.0755:[C10H11NO-H]+;161.0807:[C10H11NO]+;173.08:[C10H8N2O]+H+;177.102:[C10H11N2O+H]+H+ UHFFFAOYSA YPWANZCXVOBHHZ 245.91904799434892 77.0391_11.1;82.0288_26.4;85.0394_11.5;92.0569_22.6;95.0497_24.5;104.0582_37.7;105.045_30.2;111.045_12.4;114.0426_116.9;115.0495_8.1;117.0575_20.7;118.0636_11.7;120.081_999.0;121.0836_62.2;129.0567_12.3;130.065_39.6;131.049_105.6;132.0549_14.3;132.0809_184.7;133.0837_18.3;148.0758_49.0;160.0755_47.1;161.0807_13.2;173.08_9.0;177.102_39.6 25 31 301 301_CNP0127831 0.49620163939202744 0.6616842254877733 InChI=1S/C11H12N2O2/c14-6-1-2-9-8(5-6)7-3-4-12-11(15)10(7)13-9/h1-2,5,11-15H,3-4H2 1785.0;2021.0;2141.0;1785.0;1585.0;1877.0;1977.0;1325.0;1056.0;1156.0;1877.0;1584.0;2077.0;1784.0;1156.0;1256.0;1584.0;696.0;1977.0;1684.0;1834.0;653.0;753.0;753.0;1324.0 2 77.0391:[c]1[c][c][c][c][c]1;82.0288:[c]([c])[C]([N][C])[O];85.0394:[C]([c]n[c])([N])[O];92.0569:[c]1[c][c][c][c]c1[n];95.0497:[C]1[C][c]c([C][N]1)[n];104.0582:[C][C]c1[c]c([c])n[c]1;105.045:[C]([C]c1[c][c]n[c]1)[N];111.045:[C]1[C][c]c([C]([N]1)[O])[n];114.0426:[c]1[c][c][c]c2[c][c]nc12;115.0495:[c]1[c][c][c]c2[c][c]nc12;117.0575:[C][C]c1c([c])c([c])n[c]1;118.0636:[C]1[C]c2[c][c]nc2[C][N]1;120.081:[C][C]c1c([c])c([c])n[c]1;121.0836:[C]1[C]c2[c][c]nc2[C][N]1;129.0567:[c]1[c][c][c]c2c([C])[c]nc12;130.065:[c]1[c][c][c]c2c([C])[c]nc12;131.049:[C]1[C]c2[c]c([c])nc2[C][N]1;132.0549:[c]1[c]c([c]c2[c][c]nc12)[O];132.0809:[c]([c])c1c([c])c([C][C])[c]n1;133.0837:[C]1[C]c2[c]c([c])nc2[C][N]1;148.0758:[C][C]c1c([c])c([c])nc1[C][O];160.0755:[c]1[c]c([c]c2c([C][C])[c]nc12)[O];161.0807:[c]1[c]c([c]c2c([C][C])[c]nc12)[O];173.08:[c]1[c]c([c]c2c([C][C][N])[c]nc12)[O];177.102:[c]([c])c1c([c])c2[C][C][N][C](c2n1)[O] 204.089877624 CNP0390639 C11H12N2O2 77.0391:[C6H2+2H]+H+;82.0288:[C4H5NO-H]+;85.0394:[C3H4N2O]+H+;92.0569:[C6H3N+2H]+H+;95.0497:[C5H6N2]+H+;104.0582:[C7H6N]+;105.045:[C6H6N2-H]+;111.045:[C5H8N2O-H]+;114.0426:[C8H3N]+H+;115.0495:[C8H3N+H]+H+;117.0575:[C8H7N]+;118.0636:[C7H6N2]+;120.081:[C8H7N+2H]+H+;121.0836:[C7H6N2+2H]+H+;129.0567:[C9H5N+H]+H+;130.065:[C9H5N+2H]+H+;131.049:[C8H7N2]+;132.0549:[C8H5NO]+H+;132.0809:[C9H8N+H]+H+;133.0837:[C8H7N2+H]+H+;148.0758:[C9H9NO]+H+;160.0755:[C10H9NO]+H+;161.0807:[C10H9NO+H]+H+;173.08:[C10H10N2O-H]+;177.102:[C10H11N2O+H]+H+ UHFFFAOYSA MXAUKXXHSHERRL 226.72804036813508 77.0391_11.1;82.0288_26.4;85.0394_11.5;92.0569_22.6;95.0497_24.5;104.0582_37.7;105.045_30.2;111.045_12.4;114.0426_116.9;115.0495_8.1;117.0575_20.7;118.0636_11.7;120.081_999.0;121.0836_62.2;129.0567_12.3;130.065_39.6;131.049_105.6;132.0549_14.3;132.0809_184.7;133.0837_18.3;148.0758_49.0;160.0755_47.1;161.0807_13.2;173.08_9.0;177.102_39.6 25 31 301 301_CNP0390639 0.4424590622707408 0.6508258419267331 InChI=1S/C11H12N2O2/c1-8(14)13-10(11(12)15)7-9-5-3-2-4-6-9/h2-7H,1H3,(H2,12,15)(H,13,14) 348.0;796.0;1061.0;612.0;712.0;653.0;753.0;853.0;808.0;612.0;612.0;961.0;1061.0;448.0;765.0;918.0;918.0;405.0;348.0;348.0;808.0 2 77.0391:[c]1[c][c][c][c][c]1;82.0288:C([C])(=N[C]=[C])[O];85.0394:C(=[C])(C(=[N])[O])[N];91.0544:[c]1[c][c][c]c([c]1)[C];92.0569:[c]1[c][c][c]c([c]1)[C];103.0544:[c]1[c][c][c]c([c]1)[C]=[C];104.0582:[c]1[c][c][c]c([c]1)[C]=[C];105.069:[c]1[c][c][c]c([c]1)[C]=[C];111.045:[C]([C])=NC(=[C])C(=[N])[O];114.0426:C([C])(=N[C]C(=[N])[O])[O];115.0495:C([C])(=N[C]C(=[N])[O])[O];117.0575:[c]1[c][c][c]c([c]1)[C]=[C][N];118.0636:[c]1[c][c][c]c([c]1)[C]=[C][N];129.0567:C([C])(=NC(=[C])C(=[N])[O])[O];130.065:[c]1[c][c][c]c([c]1)[C]=[C][C]=[N];131.049:[c]1[c][c][c]c([c]1)[C]=[C][C][O];132.0549:[c]1[c][c][c]c([c]1)[C]=[C][C][O];148.0758:[c]1[c][c][c]c([c]1)[C]=[C]C(=[N])[O];160.0755:[c]1[c][c][c]c([c]1)[C]=[C]N=C([C])[O];161.0807:[c]1[c][c][c]c([c]1)[C]=[C]N=C([C])[O];173.08:[c]1[c][c][c]c([c]1)[C]=C(C(=[N])[O])N=[C] 204.089877624 CNP0419094 C11H12N2O2 77.0391:[C6H5]+;82.0288:[C4H5NO-H]+;85.0394:[C3H3N2O+H]+H+;91.0544:[C7H6]+H+;92.0569:[C7H6+H]+H+;103.0544:[C8H6]+H+;104.0582:[C8H6+H]+H+;105.069:[C8H6+2H]+H+;111.045:[C5H5N2O+H]+H+;114.0426:[C4H6N2O2]+;115.0495:[C4H6N2O2]+H+;117.0575:[C8H6N]+H+;118.0636:[C8H6N+H]+H+;129.0567:[C5H7N2O2+H]+H+;130.065:[C9H6N+H]+H+;131.049:[C9H7O]+;132.0549:[C9H7O]+H+;148.0758:[C9H8NO+H]+H+;160.0755:[C10H10NO]+;161.0807:[C10H10NO]+H+;173.08:[C10H7N2O+H]+H+ UHFFFAOYSA CGSKTFVSAVYFAX 223.00738339683525 77.0391_11.1;82.0288_26.4;85.0394_11.5;91.0544_263.9;92.0569_22.6;103.0544_226.2;104.0582_37.7;105.069_18.8;111.045_12.4;114.0426_116.9;115.0495_8.1;117.0575_20.7;118.0636_11.7;129.0567_12.3;130.065_39.6;131.049_105.6;132.0549_14.3;148.0758_49.0;160.0755_47.1;161.0807_13.2;173.08_9.0 21 31 301 301_CNP0419094 0.4397669206445938 0.6404262515638629 InChI=1S/C11H12N2O2/c1-15-10-6-8(11(14)13-10)7-4-2-3-5-9(7)12/h2-6,10H,12H2,1H3,(H,13,14) 753.0;808.0;2020.0;348.0;1877.0;1201.0;960.0;2077.0;2077.0;1585.0;1585.0;696.0;696.0;1013.0;1013.0;1377.0;1322.0;1213.0;1061.0;653.0;653.0;360.0;1061.0 2 77.0391:[c]1[c][c][c][c][c]1;82.0288:[C]1=[C][C]N=C1[O];91.0544:[c]([c][c][c][C]=[C])[c];92.0569:[c]1[c][c][c]c([c]1)[N];95.0497:[c]([c])[C]=[C][C]O[C];103.0544:[c]1[c][c]c([C]=[C])[c][c]1;104.0582:[c]1[c][c]c([C])c([c]1)[N];105.045:[c]([c])[c][C]=[C][C]O[C];111.045:C(=[C])([c][c][N])C(=[N])[O];114.0426:[c]1[c][c]c([C][C])c([c]1)[N];115.0495:[c]1[c][c]c([C][C])c([c]1)[N];117.0575:[c]1[c][c]c([C]=[C])c([c]1)[N];118.0636:[c]1[c][c]c([C]=[C])c([c]1)[N];129.0567:[c]1[c][c]c([C]=[C][C])c([c]1)[N];130.065:[c]1[c][c]c([C]=[C][C])c([c]1)[N];131.049:[c]1[c][c]c([C][C]=[N])c([c]1)[N];132.0549:[c]1[c][c]c([C]C(=[N])[O])[c][c]1;132.0809:[c]1[c][c]c([C]=[C][C])c([c]1)[N];148.0758:[c]1[c][c]c(C(=[C])[C][O])c([c]1)[N];160.0755:[c]1[c][c]c(C(=[C])C(=[N])[O])c([c]1)[N];161.0807:[c]1[c][c]c(C(=[C])C(=[N])[O])c([c]1)[N];173.08:[c]1[c][c]c(C2=[C][C]N=C2[O])c([c]1)[N];177.102:[c]1[c][c]c([C]=[C][C]([N])O[C])c([c]1)[N] 204.089877624 CNP0434523 C11H12N2O2 77.0391:[C6H3+H]+H+;82.0288:[C4H2NO+H]+H+;91.0544:[C7H5+H]+H+;92.0569:[C6H6N]+;95.0497:[C6H6O]+H+;103.0544:[C8H4+2H]+H+;104.0582:[C7H6N]+;105.045:[C7H7O-2H]+;111.045:[C5H4N2O+2H]+H+;114.0426:[C8H4N]+;115.0495:[C8H4N]+H+;117.0575:[C8H7N]+;118.0636:[C8H7N]+H+;129.0567:[C9H7N]+;130.065:[C9H7N]+H+;131.049:[C8H5N2+H]+H+;132.0549:[C8H4NO+H]+H+;132.0809:[C9H7N+2H]+H+;148.0758:[C9H8NO+H]+H+;160.0755:[C9H8N2O]+;161.0807:[C9H8N2O]+H+;173.08:[C10H8N2O]+H+;177.102:[C10H11N2O+H]+H+ UHFFFAOYSA UHOSDVKGUPVFLL 219.44393326037968 77.0391_11.1;82.0288_26.4;91.0544_263.9;92.0569_22.6;95.0497_24.5;103.0544_226.2;104.0582_37.7;105.045_30.2;111.045_12.4;114.0426_116.9;115.0495_8.1;117.0575_20.7;118.0636_11.7;129.0567_12.3;130.065_39.6;131.049_105.6;132.0549_14.3;132.0809_184.7;148.0758_49.0;160.0755_47.1;161.0807_13.2;173.08_9.0;177.102_39.6 23 31 301 301_CNP0434523 0.4335929069717609 0.6096643659145896 InChI=1S/C11H12N2O2/c1-13(2)6-9-8-5-7(14)3-4-10(8)12-11(9)15/h3-6,14H,1-2H3,(H,12,15) 1213.0;1366.0;1977.0;1013.0;2077.0;1265.0;753.0;2077.0;1584.0;1877.0;1784.0;2077.0;1584.0;1172.0;1877.0;1684.0;1058.0;753.0;653.0;765.0;1061.0 2 77.0391:[c]1[c][c][c][c][c]1;82.0288:[C](=[C][N][C])[C][O];92.0569:[C](=[C]N([C])[C])[c][c];95.0497:[C](=[C]N([C])[C])[C]=[N];104.0582:[C](=[C]N([C])[C])[c][c][c];105.045:[c]1[c]c([c]c([C])[c]1)[O];111.045:[C](=[C]N([C])[C])C(=[N])[O];117.0575:c([c])([C]=[C]N([C])[C])[c][c];118.0636:C1(=[C]N([C])[C])[c][c]N=[C]1;120.081:c([c])([C]=[C]N([C])[C])[c][c];121.0836:C1(=[C]N([C])[C])[c][c]N=[C]1;130.065:[c]([c])[c]c([c])[C]=[C]N([C])[C];131.049:C1(=[C]N([C])[C])[c]c([c])N=[C]1;132.0549:[c]1[c][c][c]c2[C]C(=Nc12)[O];132.0809:[c]([c])[c]c([c])[C]=[C]N([C])[C];133.0837:C1(=[C]N([C])[C])[c]c([c])N=[C]1;148.0758:[c]1[c]c([c]c([C]=[C][N][C])[c]1)[O];160.0755:[c]1[c]c([c]c([C]=[C]N([C])[C])[c]1)[O];161.0807:[c]1[c]c([c]c([C]=[C]N([C])[C])[c]1)[O];173.08:[c]1[c][c][c]c2C(=[C][N][C])C(=Nc12)[O];177.102:[c]1[c]c([c]c([C]=[C]N([C])[C])c1[N])[O] 204.089877624 CNP0374419 C11H12N2O2 77.0391:[C6H2+2H]+H+;82.0288:[C4H5NO-H]+;92.0569:[C6H7N-H]+;95.0497:[C5H6N2]+H+;104.0582:[C7H8N-2H]+;105.045:[C7H4O]+H+;111.045:[C5H8N2O-H]+;117.0575:[C8H9N-2H]+;118.0636:[C7H6N2]+;120.081:[C8H9N]+H+;121.0836:[C7H6N2+2H]+H+;130.065:[C9H10N-2H]+;131.049:[C8H7N2]+;132.0549:[C8H3NO+2H]+H+;132.0809:[C9H10N]+;133.0837:[C8H7N2+H]+H+;148.0758:[C9H8NO+H]+H+;160.0755:[C10H11NO-H]+;161.0807:[C10H11NO]+;173.08:[C10H7N2O+H]+H+;177.102:[C10H11N2O+H]+H+ UHFFFAOYSA UGBXGEPGAPVHGY 208.9032829280449 77.0391_11.1;82.0288_26.4;92.0569_22.6;95.0497_24.5;104.0582_37.7;105.045_30.2;111.045_12.4;117.0575_20.7;118.0636_11.7;120.081_999.0;121.0836_62.2;130.065_39.6;131.049_105.6;132.0549_14.3;132.0809_184.7;133.0837_18.3;148.0758_49.0;160.0755_47.1;161.0807_13.2;173.08_9.0;177.102_39.6 21 31 301 301_CNP0374419 0.413362747219831 0.6016682348569429 InChI=1S/C11H12N2O2/c1-15-13-7-9(6-12-8-14)10-4-2-3-5-11(10)13/h2-5,7-8H,6H2,1H3,(H,12,14) 1225.0;1325.0;1773.0;1647.0;1530.0;1546.0;1730.0;1585.0;570.0;570.0;770.0;2038.0;527.0;627.0;708.0;2039.0;448.0;305.0;305.0;222.0 2 77.0391:[c]1[c][c][c][c][c]1;82.0288:[c]([C]N=[C][O])[c];91.0544:[c]1[c][c]c([c])[c][c]1;92.0569:[c]1[c][c][c]c([c]1)[n];103.0544:[c]1[c][c]c([c][C])[c][c]1;104.0582:[c]1[c][c][c]c([c]1)n[c];105.069:[c]1[c][c]c([c][C])[c][c]1;111.045:[c]([C]N=[C])[c]nO[C];114.0426:[c]1[c][c]c2[c][c]nc2[c]1;115.0495:[c]1[c][c]c2[c][c]nc2[c]1;117.0575:[c]1[c][c]c2[c][c]nc2[c]1;118.0636:[c]1[c][c]c([c][C][N])[c][c]1;129.0567:[c]1[c][c]c2c([C])[c]nc2[c]1;130.065:[c]1[c][c]c2c([C])[c]nc2[c]1;132.0549:[c]1[c][c]c2[c][c]n(c2[c]1)[O];132.0809:[c]1[c][c]c(c([C][N])[c])[c][c]1;148.0758:[c]1[c][c]c2[c][c]n(c2[c]1)O[C];160.0755:[c]1[c][c]c2c([C])[c]n(c2[c]1)O[C];161.0807:[c]1[c][c]c2c([C])[c]n(c2[c]1)O[C];173.08:[c]1[c][c]c2c([C]N=[C][O])[c]nc2[c]1 204.089877624 CNP0161277 C11H12N2O2 77.0391:[C6H4]+H+;82.0288:[C4H5NO-H]+;91.0544:[C7H4+2H]+H+;92.0569:[C6H3N+2H]+H+;103.0544:[C8H6]+H+;104.0582:[C7H4N+H]+H+;105.069:[C8H6+2H]+H+;111.045:[C5H6N2O]+H+;114.0426:[C8H4N]+;115.0495:[C8H4N]+H+;117.0575:[C8H4N+2H]+H+;118.0636:[C8H5N+2H]+H+;129.0567:[C9H6N]+H+;130.065:[C9H6N+H]+H+;132.0549:[C8H5NO]+H+;132.0809:[C9H7N+2H]+H+;148.0758:[C9H8NO+H]+H+;160.0755:[C10H10NO]+;161.0807:[C10H10NO]+H+;173.08:[C10H8N2O]+H+ UHFFFAOYSA UDUWINCMIJQMRI 206.16338517108903 77.0391_11.1;82.0288_26.4;91.0544_263.9;92.0569_22.6;103.0544_226.2;104.0582_37.7;105.069_18.8;111.045_12.4;114.0426_116.9;115.0495_8.1;117.0575_20.7;118.0636_11.7;129.0567_12.3;130.065_39.6;132.0549_14.3;132.0809_184.7;148.0758_49.0;160.0755_47.1;161.0807_13.2;173.08_9.0 20 31 301 301_CNP0161277 0.4124323202265037 0.5892153306417609 InChI=1S/C11H12N2O2/c14-10-3-1-2-9-7-4-8(6-13(9)10)11(15)12-5-7/h1-3,7-8H,4-6H2,(H,12,15) 1406.0;1349.0;1263.0;1406.0;1113.0;1306.0;1363.0;1406.0;1406.0;1377.0;1377.0;1639.0;1539.0;1113.0;1856.0;1439.0;1013.0;696.0;753.0;653.0;1013.0;653.0 2 77.0391:[c]([c][c])[c][C][C];82.0288:[c]([c])c(n[C])=O;85.0394:[C]([C][n])C(=[N])[O];91.0544:[c]([c][c])[c][C]([C])[C];92.0569:[C]1[C][C]([C])[C]=N[C]1;93.0703:[c]([c][c])[c][C]([C])[C];105.045:[c]([c][c]c=O)[c][C][C];111.045:[C]([C])([C][n])C(=N[C])[O];114.0426:[C]([C]nc=O)C(=[N])[O];118.0636:[C]12[C][C]([C]n[c]1)[C]=N[C]2;121.0836:[C]12[C][C]([C]n[c]1)[C]=N[C]2;129.0567:[c]1[c][c][c]n2[C][C][C][C]c12;130.065:[c]1[c][c][c]n2[C][C][C][C]c12;131.049:[C]12[C][C]([C]nc1[c])[C]=N[C]2;132.0549:[C]1[C][C][C]n(c1[c])c([c])=O;132.0809:[c]1[c][c][c]n2[C][C][C][C]c12;133.0837:[C]12[C][C]([C]nc1[c])[C]=N[C]2;148.0758:[c]1[c][c]c(n2[C][C][C][C]c12)=O;160.0755:[c]1[c][c]c(n2[C][C][C][C]([C])c12)=O;161.0807:[c]1[c][c]c(n2[C][C][C][C]([C])c12)=O;173.08:[c]1[c][c]c(n2[C][C]([C][C]c12)[C]=[N])=O;177.102:[c]([c][c])c1[C]2[C][C]([C]n1)C(=N[C]2)[O] 204.089877624 CNP0329987 C11H12N2O2 77.0391:[C6H6-H]+;82.0288:[C4H4NO]+;85.0394:[C3H4N2O]+H+;91.0544:[C7H8-H]+;92.0569:[C6H7N-H]+;93.0703:[C7H8]+H+;105.045:[C7H6O-H]+;111.045:[C5H8N2O-H]+;114.0426:[C4H4N2O2+H]+H+;118.0636:[C7H7N2-H]+;121.0836:[C7H7N2+H]+H+;129.0567:[C9H9N-2H]+;130.065:[C9H9N-H]+;131.049:[C8H8N2-H]+;132.0549:[C8H8NO-2H]+;132.0809:[C9H9N]+H+;133.0837:[C8H8N2]+H+;148.0758:[C9H9NO]+H+;160.0755:[C10H11NO-H]+;161.0807:[C10H11NO]+;173.08:[C10H8N2O]+H+;177.102:[C10H12N2O]+H+ UHFFFAOYSA ITGCPUVLXUYSOK 201.89636102143675 77.0391_11.1;82.0288_26.4;85.0394_11.5;91.0544_263.9;92.0569_22.6;93.0703_18.8;105.045_30.2;111.045_12.4;114.0426_116.9;118.0636_11.7;121.0836_62.2;129.0567_12.3;130.065_39.6;131.049_105.6;132.0549_14.3;132.0809_184.7;133.0837_18.3;148.0758_49.0;160.0755_47.1;161.0807_13.2;173.08_9.0;177.102_39.6 22 31 301 301_CNP0329987 0.4308012670201533 0.5860193205393986 InChI=1S/C11H12N2O2/c1-13-3-2-6-5-12-10-9(6)7(13)4-8(14)11(10)15/h5,7,12H,2-4H2,1H3 2020.0;1713.0;1613.0;1406.0;1506.0;1101.0;1306.0;1101.0;1201.0;1396.0;2022.0;796.0;1306.0;1101.0;796.0;1048.0;696.0 2 82.0288:[c][c]n[c][C]=O;85.0394:[C][C]C([C]=O)=O;92.0569:[C][C][c][c][c]n[c];104.0582:[C][C]c1[c]n[c]c1[C];117.0575:[C][C]c1[c]n[c]c1[C][C];118.0636:[C]1[C]c2[c]n[c]c2[C][N]1;120.081:[C][C]c1[c]n[c]c1[C][C];121.0836:[C]1[C]c2[c]n[c]c2[C][N]1;131.049:[C]1[C]c2[c]n[c]c2[C]([C])[N]1;132.0549:[c]1[c]nc2c1[C][C][C]C2=O;132.0809:[C]1[C]c([c])c([C]([C])N1[C])[c];133.0837:[C]1[C]c2[c]n[c]c2[C]N1[C];148.0758:[C][C]c1[c]nc(c1[C][C])[C]=O;160.0755:[C]1[C]c2[c]nc(c2[C]([C])[N]1)[C]=O;161.0807:[C]1[C]c2[c]nc(c2[C]N1[C])[C]=O;173.08:[C]1[C]c2[c]nc3c2[C]([C][C]C3=O)[N]1;177.102:[C]1[C]c2[c]nc(c2[C]([C])N1[C])[C]=O 204.089877624 CNP0269613 C11H12N2O2 82.0288:[C4H2NO+H]+H+;85.0394:[C4H3O2+H]+H+;92.0569:[C6H6N]+;104.0582:[C7H7N-H]+;117.0575:[C8H9N-2H]+;118.0636:[C7H7N2-H]+;120.081:[C8H9N]+H+;121.0836:[C7H7N2+H]+H+;131.049:[C8H9N2-2H]+;132.0549:[C8H5NO]+H+;132.0809:[C9H11N-H]+;133.0837:[C8H10N2-H]+;148.0758:[C9H9NO]+H+;160.0755:[C9H9N2O-H]+;161.0807:[C9H10N2O-H]+;173.08:[C10H9N2O]+;177.102:[C10H12N2O]+H+ UHFFFAOYSA FHYQNLDFRUPJAP 200.80123878700357 82.0288_26.4;85.0394_11.5;92.0569_22.6;104.0582_37.7;117.0575_20.7;118.0636_11.7;120.081_999.0;121.0836_62.2;131.049_105.6;132.0549_14.3;132.0809_184.7;133.0837_18.3;148.0758_49.0;160.0755_47.1;161.0807_13.2;173.08_9.0;177.102_39.6 17 31 301 301_CNP0269613 0.40958798074120384 0.5505276139761298 InChI=1S/C11H12N2O2/c14-10-7-6-9(13-10)11(15)12-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,15)(H,13,14) 305.0;1158.0;1266.0;613.0;808.0;765.0;1001.0;1013.0;1113.0;1213.0;405.0;1013.0;1521.0;753.0;1213.0;653.0;753.0;653.0;1056.0;1061.0 2 77.0391:[c]1[c][c][c][c][c]1;82.0288:[C][C][C]C(=[N])[O];85.0394:[C]([C])(C(=[N])[O])[N];92.0569:[c]1[c][c][c]c([c]1)[N];104.0582:[c]1[c][c][c]c([c]1)N=[C];111.045:[C]1[C][C](C(=[N])[O])N=[C]1;114.0426:C([C])(=N[C]C(=[N])[O])[O];115.0495:[c]1[c][c][c]c([c]1)N=[C][C];117.0575:[c]1[c][c][c]c([c]1)N=[C][C];118.0636:[c]1[c][c][c]c([c]1)N=[C][C];129.0567:[C]1[C][C](C(=[N])[O])N=C1[O];130.065:[c]1[c][c][c]c([c]1)N=[C][C][C];131.049:[c]1[c][c][c]c([c]1)N=[C][C][N];132.0549:[c]1[c][c][c]c([c]1)N=C([C])[O];132.0809:[c]1[c][c][c]c([c]1)N=[C][C][C];148.0758:[c]1[c][c][c]c([c]1)N=C([C][C])[O];160.0755:[c]1[c][c][c]c([c]1)N=C([C][C][C])[O];161.0807:[c]1[c][c][c]c([c]1)N=C([C][C][C])[O];173.08:[c]1[c][c][c]c([c]1)N=C([C]N=[C][C])[O];177.102:[c]1[c][c][c]c([c]1)N=C([C]([C][C])[N])[O] 204.089877624 CNP0071003 C11H12N2O2 77.0391:[C6H5]+;82.0288:[C4H6NO-2H]+;85.0394:[C3H4N2O]+H+;92.0569:[C6H5N]+H+;104.0582:[C7H4N+H]+H+;111.045:[C5H5N2O+H]+H+;114.0426:[C4H5N2O2]+H+;115.0495:[C8H5N]+;117.0575:[C8H5N+H]+H+;118.0636:[C8H5N+2H]+H+;129.0567:[C5H7N2O2+H]+H+;130.065:[C9H7N]+H+;131.049:[C8H4N2+2H]+H+;132.0549:[C8H7NO-H]+;132.0809:[C9H7N+2H]+H+;148.0758:[C9H9NO]+H+;160.0755:[C10H11NO-H]+;161.0807:[C10H11NO]+;173.08:[C10H8N2O]+H+;177.102:[C10H11N2O+H]+H+ UHFFFAOYSA DLHWPLFJAJCANU 188.6399014474609 77.0391_11.1;82.0288_26.4;85.0394_11.5;92.0569_22.6;104.0582_37.7;111.045_12.4;114.0426_116.9;115.0495_8.1;117.0575_20.7;118.0636_11.7;129.0567_12.3;130.065_39.6;131.049_105.6;132.0549_14.3;132.0809_184.7;148.0758_49.0;160.0755_47.1;161.0807_13.2;173.08_9.0;177.102_39.6 20 31 301 301_CNP0071003 0.41331312412332394 0.5433833493540233 InChI=1S/C11H12N2O2/c14-7-3-6-10-12-9-5-2-1-4-8(9)11(15)13-10/h1-2,4-5,14H,3,6-7H2,(H,12,13,15) 1225.0;1673.0;1673.0;1325.0;1937.0;1673.0;1226.0;1585.0;1773.0;1673.0;1573.0;1673.0;1225.0;1325.0;1573.0;1574.0;1673.0;1773.0;1774.0;348.0;448.0;348.0;1325.0 2 77.0391:[c]1[c][c][c][c][c]1;82.0288:[C]([C])[c]n[c][O];85.0394:c([C])([n])n[c][O];92.0569:[c]1[c][c][c]c([c]1)[n];95.0497:[c]([c][c][c][c][O])[c];104.0582:[c]1[c][c][c]c([c]1)n[c];105.045:[c]1[c][c]c([c][c]1)[c][O];111.045:[C]([C][C])c([n])n[c][O];114.0426:[c]1[c][c][c]c([c]1)n[c][C];115.0495:[c]1[c][c][c]c([c]1)n[c][C];117.0575:[c]1[c][c][c]c([c]1)n[c][C];118.0636:[c]1[c][c][c]c([c]1)n[c][C];129.0567:[C]([C][C][O])c([n])n[c][O];130.065:[C]([C][C][O])c([n])n[c][O];131.049:[c]1[c][c][c]c([c]1)nc([C])[n];132.0549:[c]1[c][c]c([c][c]1)c(n[c])[O];132.0809:[c]1[c][c][c]c([c]1)n[c][C][C];133.0837:[c]1[c][c][c]c([c]1)nc([C])[n];148.0758:[c]1[c][c]c([c][c]1)c(n[c][C])[O];160.0755:[c]1[c][c]c2c([c]1)nc([C])nc2[O];161.0807:[c]1[c][c]c2c([c]1)nc([C])nc2[O];173.08:[c]1[c][c]c2c([c]1)nc([C][C])nc2[O];177.102:[c]1[c][c][c]c([c]1)nc([C][C][C][O])[n] 204.089877624 CNP0199984 C11H12N2O2 77.0391:[C6H4]+H+;82.0288:[C4H5NO-H]+;85.0394:[C3H3N2O+H]+H+;92.0569:[C6H4N+H]+H+;95.0497:[C6H5O+H]+H+;104.0582:[C7H4N+H]+H+;105.045:[C7H5O]+;111.045:[C5H6N2O]+H+;114.0426:[C8H6N-2H]+;115.0495:[C8H6N-H]+;117.0575:[C8H6N]+H+;118.0636:[C8H6N+H]+H+;129.0567:[C5H8N2O2]+H+;130.065:[C5H8N2O2+H]+H+;131.049:[C8H6N2]+H+;132.0549:[C8H5NO]+H+;132.0809:[C9H8N+H]+H+;133.0837:[C8H6N2+2H]+H+;148.0758:[C9H7NO+2H]+H+;160.0755:[C9H7N2O]+H+;161.0807:[C9H7N2O+H]+H+;173.08:[C10H8N2O]+H+;177.102:[C10H11N2O+H]+H+ UHFFFAOYSA PVVTWNMXEHROIA 186.19189822289025 77.0391_11.1;82.0288_26.4;85.0394_11.5;92.0569_22.6;95.0497_24.5;104.0582_37.7;105.045_30.2;111.045_12.4;114.0426_116.9;115.0495_8.1;117.0575_20.7;118.0636_11.7;129.0567_12.3;130.065_39.6;131.049_105.6;132.0549_14.3;132.0809_184.7;133.0837_18.3;148.0758_49.0;160.0755_47.1;161.0807_13.2;173.08_9.0;177.102_39.6 23 31 301 301_CNP0199984 0.3926710003194124 0.4339352990438432 InChI=1S/C11H12N2O2/c1-12(9-5-3-2-4-6-9)13-10(14)7-8-11(13)15/h2-6H,7-8H2,1H3 305.0;906.0;610.0;468.0;1834.0;915.0;1048.0;710.0;810.0;610.0;405.0;1496.0;1396.0;1058.0;753.0;1048.0;653.0 2 77.0391:[c]1[c][c][c][c][c]1;82.0288:[C]1[C][C][N]C1=O;85.0394:[C]([C][C]=O)[C]=O;92.0569:[c]1[c][c][c]c([c]1)[N];95.0497:[c]([c])c([c])N([C])[N];105.045:[c]1[c][c][c]c([c]1)[N][N];111.045:[C]1[C][C]N(C1=O)[N][C];114.0426:[C]1[C]C(N(C1=O)[N])=O;115.0495:[C]1[C]C(N(C1=O)[N])=O;121.0836:[c]1[c][c][c]c([c]1)N([C])[N];129.0567:[C]1[C]C(N(C1=O)[N][C])=O;131.049:[c]1[c][c][c]c([c]1)N([C])[N][C];133.0837:[c]1[c][c][c]c([c]1)N([C])[N][C];160.0755:[c]1[c][c][c]c([c]1)[N][N]C([C][C])=O;161.0807:[c]1[c][c][c]c([c]1)N([C])[N]C([C])=O;173.08:[c]1[c][c][c]c([c]1)[N]N2[C][C][C]C2=O;177.102:[c]1[c][c][c]c([c]1)N([C])[N]C([C][C])=O 204.089877624 CNP0053686 C11H12N2O2 77.0391:[C6H5]+;82.0288:[C4H4NO]+;85.0394:[C4H4O2]+H+;92.0569:[C6H5N]+H+;95.0497:[C5H6N2]+H+;105.045:[C6H5N2]+;111.045:[C5H7N2O]+;114.0426:[C4H4N2O2+H]+H+;115.0495:[C4H4N2O2+2H]+H+;121.0836:[C7H8N2]+H+;129.0567:[C5H7N2O2+H]+H+;131.049:[C8H8N2-H]+;133.0837:[C8H8N2]+H+;160.0755:[C9H9N2O-H]+;161.0807:[C9H10N2O-H]+;173.08:[C10H9N2O]+;177.102:[C10H12N2O]+H+ UHFFFAOYSA ZLCHKGJHNUULJZ 148.68920280855212 77.0391_11.1;82.0288_26.4;85.0394_11.5;92.0569_22.6;95.0497_24.5;105.045_30.2;111.045_12.4;114.0426_116.9;115.0495_8.1;121.0836_62.2;129.0567_12.3;131.049_105.6;133.0837_18.3;160.0755_47.1;161.0807_13.2;173.08_9.0;177.102_39.6 17 31 301 301_CNP0053686 0.36076693809220384 0.4328404935789108 InChI=1S/C11H12N2O2/c14-8-1-2-9-7(5-8)6-13-4-3-10(15)11(13)12-9/h1-2,5,10,14-15H,3-4,6H2 1213.0;1834.0;1306.0;1170.0;2142.0;1013.0;1378.0;710.0;753.0;1584.0;1784.0;1584.0;1570.0;1684.0;1570.0;696.0;696.0;796.0;1324.0 2 77.0391:[c]1[c][c][c][c][c]1;82.0288:[c]([c][c][O])[C][N];85.0394:C([C][O])(=[N])[N][C];91.0544:[c]1[c][c][c]c([C])[c]1;92.0569:[c]([c])c(c([c])[C])[N];95.0497:[C]1[C][C]C(=[N])N1[C];104.0582:[c]1[c][c][c]c([C])c1[N];105.045:[c]1[c]c([c]c([C])[c]1)[O];111.045:[C]1[C][C](C(=[N])N1[C])[O];118.0636:[C]1[C][C]C2=N[c][c][C]N12;121.0836:[C]1[C][C]C2=N[c][c][C]N12;131.049:[C]1[C][C]C2=Nc([c])[c][C]N12;132.0549:c([c]c([c])[O])([C])c([c])N=[C];133.0837:[C]1[C][C]C2=Nc([c])[c][C]N12;148.0758:[C]([C])[N][C]c([c]c([c])[O])[c][c];160.0755:[c]1[c]c([c]c2[C]N([C])[C]=Nc12)[O];161.0807:[c]1[c]c([c]c2[C]N([C])[C]=Nc12)[O];173.08:[c]1[c]c([c]c2[C]N([C][C])[C]=Nc12)[O];177.102:[c]([c])c1c([c])[C]N2[C][C][C](C2=N1)[O] 204.089877624 CNP0187032 C11H12N2O2 77.0391:[C6H2+2H]+H+;82.0288:[C4H4NO]+;85.0394:[C3H4N2O]+H+;91.0544:[C7H4+2H]+H+;92.0569:[C6H5N]+H+;95.0497:[C5H6N2]+H+;104.0582:[C7H4N+H]+H+;105.045:[C7H6O-H]+;111.045:[C5H8N2O-H]+;118.0636:[C7H6N2]+;121.0836:[C7H6N2+2H]+H+;131.049:[C8H7N2]+;132.0549:[C8H6NO]+;133.0837:[C8H7N2+H]+H+;148.0758:[C9H10NO]+;160.0755:[C9H8N2O]+;161.0807:[C9H8N2O]+H+;173.08:[C10H10N2O-H]+;177.102:[C10H11N2O+H]+H+ UHFFFAOYSA WEFMOGRHGUPGMA 148.31406450528448 77.0391_11.1;82.0288_26.4;85.0394_11.5;91.0544_263.9;92.0569_22.6;95.0497_24.5;104.0582_37.7;105.045_30.2;111.045_12.4;118.0636_11.7;121.0836_62.2;131.049_105.6;132.0549_14.3;133.0837_18.3;148.0758_49.0;160.0755_47.1;161.0807_13.2;173.08_9.0;177.102_39.6 19 31 301 301_CNP0187032 0.36618126103834714 0.4327579883459952 InChI=1S/C11H12N2O2/c14-8-2-1-7-6-13-4-3-10(15)11(13)12-9(7)5-8/h1-2,5,10,14-15H,3-4,6H2 1213.0;1877.0;1306.0;1170.0;2142.0;1013.0;1378.0;710.0;753.0;1584.0;1784.0;1584.0;1570.0;1684.0;1570.0;696.0;696.0;796.0;1324.0 2 77.0391:[c]1[c][c][c][c][c]1;82.0288:[C]([C])([C]=N[c])[O];85.0394:C([C][O])(=[N])[N][C];91.0544:[c]1[c]c([C])[c][c][c]1;92.0569:[c][c]c([C])c([c])[N];95.0497:[C]1[C][C]C(=[N])N1[C];104.0582:[c]1[c]c([C])c([c][c]1)[N];105.045:[c]1[c]c([C])[c][c]c1[O];111.045:[C]1[C][C](C(=[N])N1[C])[O];118.0636:[C]1[C][C]C2=N[c][c][C]N12;121.0836:[C]1[C][C]C2=N[c][c][C]N12;131.049:[C]1[C][C]C2=N[c]c([c])[C]N12;132.0549:c([c])([C])c([c]c([c])[O])N=[C];133.0837:[C]1[C][C]C2=N[c]c([c])[C]N12;148.0758:[C]([C])[N][C]c([c])[c][c]c([c])[O];160.0755:[c]1[c]c2[C]N([C])[C]=Nc2[c]c1[O];161.0807:[c]1[c]c2[C]N([C])[C]=Nc2[c]c1[O];173.08:[c]1[c]c2[C]N([C][C])[C]=Nc2[c]c1[O];177.102:[c][c]c1[C]N2[C][C][C](C2=Nc1[c])[O] 204.089877624 CNP0404792 C11H12N2O2 77.0391:[C6H2+2H]+H+;82.0288:[C4H4NO]+;85.0394:[C3H4N2O]+H+;91.0544:[C7H4+2H]+H+;92.0569:[C6H5N]+H+;95.0497:[C5H6N2]+H+;104.0582:[C7H4N+H]+H+;105.045:[C7H6O-H]+;111.045:[C5H8N2O-H]+;118.0636:[C7H6N2]+;121.0836:[C7H6N2+2H]+H+;131.049:[C8H7N2]+;132.0549:[C8H6NO]+;133.0837:[C8H7N2+H]+H+;148.0758:[C9H10NO]+;160.0755:[C9H8N2O]+;161.0807:[C9H8N2O]+H+;173.08:[C10H10N2O-H]+;177.102:[C10H11N2O+H]+H+ UHFFFAOYSA LUOCZSSCKBGSBD 148.28579384526492 77.0391_11.1;82.0288_26.4;85.0394_11.5;91.0544_263.9;92.0569_22.6;95.0497_24.5;104.0582_37.7;105.045_30.2;111.045_12.4;118.0636_11.7;121.0836_62.2;131.049_105.6;132.0549_14.3;133.0837_18.3;148.0758_49.0;160.0755_47.1;161.0807_13.2;173.08_9.0;177.102_39.6 19 31 301 301_CNP0404792 0.36595140119619807 0.403752255638989 InChI=1S/C10H17ClO2/c1-6(2)7-4-5-10(3,13)9(11)8(7)12/h6-7,9,13H,4-5H2,1-3H3 1034.0;1234.0;1256.0;1234.0;1439.0;1539.0;1539.0;1439.0;1539.0;1639.0;796.0;696.0;696.0;808.0;696.0 2 85.0394:[C]([C]=O)[C]([C])[O];95.0497:[C]([C])([C])[C]C([C])=O;105.045:[C]([C])[C]([C])[C]Cl;111.045:[C]([C])C([C])([C][C]=O)[O];117.0575:[C]([C])([C])[C][C][C]Cl;118.0636:[C]([C])([C])[C][C][C]Cl;129.0567:[C]([C])([C])[C]([C])[C][C]Cl;130.065:[C]([C])([C])[C]([C])[C][C]Cl;132.0809:[C]([C])([C])[C]([C])[C][C]Cl;133.0837:[C]([C])([C])[C]([C])[C][C]Cl;148.0758:[C]([C])([C])[C]([C])C([C]Cl)=O;160.0755:[C][C][C]([C]([C])[C])C([C]Cl)=O;161.0807:[C][C][C]([C]([C])[C])C([C]Cl)=O;173.08:[C]1[C][C]([C][C])C([C]([C]1[C])Cl)=O;177.102:[C]([C][C][C]([C])[C])C([C])([C]Cl)[O] 204.091707464 CNP0352210 C10H17ClO2 85.0394:[C4H5O2]+;95.0497:[C6H9O-2H]+;105.045:[C5H7Cl+2H]+H+;111.045:[C6H9O2-2H]+;117.0575:[C6H9Cl]+H+;118.0636:[C6H9Cl+H]+H+;129.0567:[C7H11Cl-H]+;130.065:[C7H11Cl]+;132.0809:[C7H11Cl+H]+H+;133.0837:[C7H11Cl+2H]+H+;148.0758:[C7H11ClO+H]+H+;160.0755:[C8H13ClO]+;161.0807:[C8H13ClO]+H+;173.08:[C9H12ClO+H]+H+;177.102:[C9H17ClO]+H+ UHFFFAOYSA ASYAMIZFUSSYDP 138.34689446882365 85.0394_11.5;95.0497_24.5;105.045_30.2;111.045_12.4;117.0575_20.7;118.0636_11.7;129.0567_12.3;130.065_39.6;132.0809_184.7;133.0837_18.3;148.0758_49.0;160.0755_47.1;161.0807_13.2;173.08_9.0;177.102_39.6 15 31 301 301_CNP0352210 0.34804379430798466 1.0 InChI=1S/C13H20O2/c1-4-6-7-8-9-10-11-13(5-2)15-12(3)14/h5-7,9-10,13H,2,4,8,11H2,1,3H3 448.0;796.0;448.0;708.0;1072.0;448.0;348.0;808.0;348.0 2 57.0693:[C]([C])[C]=[C];79.0527:[C]([C])=[C][C][C]=[C];101.0578:[C](=[C])[C]OC([C])=O;109.0648:[C](=[C])[C]([C][C]=[C][C])[O];109.101:[C]([C])[C]=[C][C][C]=[C][C];121.102:[C](=[C])[C][C][C]=[C][C][C]=[C];125.0983:[C](=[C])[C]([C][C]=[C][C][C])[O];153.0899:[C](=[C])[C]([C][C]=[C][C])OC([C])=O;183.1491:[C]([C])[C]=[C][C][C]=[C][C][C]OC([C])=O 208.14632988 CNP0306646 C13H20O2 57.0693:[C4H7+H]+H+;79.0527:[C6H8-H]+;101.0578:[C5H7O2+H]+H+;109.0648:[C7H10O-H]+;109.101:[C8H13]+;121.102:[C9H12]+H+;125.0983:[C8H11O+H]+H+;153.0899:[C9H13O2]+;183.1491:[C11H17O2+H]+H+ UHFFFAOYSA GIYINLRNLNHSBA 318.72747485608454 57.0693_144.7;79.0527_237.7;101.0578_234.2;109.0648_158.5;109.101_137.8;121.102_203.2;125.0983_158.5;153.0899_689.0;183.1491_172.2 9 39 819 819_CNP0306646 1.0 0.9161311132855 InChI=1S/C13H20O2/c1-6-12(10(3)4)8-11(5)9-15-13(14)7-2/h6,8,12H,1,3,7,9H2,2,4-5H3 896.0;1160.0;796.0;448.0;348.0;708.0;896.0;696.0;808.0;708.0 2 57.0693:C(=[C])([C])[C];77.0378:[C](=[C])[C]([C])[C]=[C];79.0527:[C](=[C])[C][C]=[C][C];101.0578:C([C])(=[C])[C]O[C]=O;109.0648:[C](=[C])[C][C]=C([C])[C][O];109.101:C(=[C])([C])[C][C]=C([C])[C];121.102:[C](=[C])[C]([C]=[C][C])C(=[C])[C];125.0983:C(=[C])([C])[C][C]=C([C])[C][O];153.0899:[C](=[C])[C][C]=C([C])[C]OC([C])=O;183.1491:[C]([C])C(=O)O[C]C([C])=[C][C]C(=[C])[C] 208.14632988 CNP0300645 C13H20O2 57.0693:[C4H6+2H]+H+;77.0378:[C6H7-2H]+;79.0527:[C6H8-H]+;101.0578:[C5H6O2+2H]+H+;109.0648:[C7H10O-H]+;109.101:[C8H12]+H+;121.102:[C9H13]+;125.0983:[C8H12O]+H+;153.0899:[C9H12O2]+H+;183.1491:[C11H17O2+H]+H+ UHFFFAOYSA UYACSVLHQPEITQ 291.9961563745809 57.0693_144.7;77.0378_137.8;79.0527_237.7;101.0578_234.2;109.0648_158.5;109.101_137.8;121.102_203.2;125.0983_158.5;153.0899_689.0;183.1491_172.2 10 39 819 819_CNP0300645 0.9520448924236421 0.8457016043012774 InChI=1S/C13H20O2/c1-3-4-5-6-7-8-9-10-11-12-13(14)15-2/h4-5,7-8,10-11H,3,6,9,12H2,1-2H3 448.0;796.0;696.0;1160.0;1191.0;448.0;348.0;808.0;348.0 2 57.0693:[C]([C])[C]=[C];79.0527:[C]([C])=[C][C][C]=[C];91.0546:[C](=[C])[C][C]=[C][C][C];101.0578:[C](=[C])[C]C(=O)O[C];109.0648:[C](=[C])[C][C]=[C][C][C]=O;109.101:[C]([C])[C]=[C][C][C]=[C][C];121.102:[C]([C])=[C][C][C]=[C][C][C]=[C];125.0983:[C](=[C])[C][C]=[C][C][C]O[C];153.0899:[C]([C])=[C][C][C]=[C][C]C(=O)O[C] 208.14632988 CNP0017601 C13H20O2 57.0693:[C4H7+H]+H+;79.0527:[C6H8-H]+;91.0546:[C7H9-2H]+;101.0578:[C5H7O2+H]+H+;109.0648:[C7H7O+H]+H+;109.101:[C8H13]+;121.102:[C9H12]+H+;125.0983:[C8H11O+H]+H+;153.0899:[C9H13O2]+ UHFFFAOYSA GWMOXKKOTKUURW 269.54833682068573 57.0693_144.7;79.0527_237.7;91.0546_313.5;101.0578_234.2;109.0648_158.5;109.101_137.8;121.102_203.2;125.0983_158.5;153.0899_689.0 9 39 819 819_CNP0017601 0.9081585601016622 0.8342792262912111 InChI=1S/C13H20O2/c1-6-7-8(2)13-10(4)12(14)9(3)11(5)15-13/h7,9,11H,6H2,1-5H3 708.0;1256.0;1056.0;1060.0;1451.0;708.0;1256.0;708.0;708.0;1056.0;708.0 2 57.0693:[C]([C])[C][C];77.0378:C([C])(=[C])[C]=[C][C];79.0527:C([C])(=[C])[C]=[C][C];91.0546:[C]([C])=C([C])[C]=[C][C];101.0578:[C]([C])([C]([C])[O])[C]=O;109.0648:[C]([C])=C([C])C(=[C][C])[O];109.101:[C]([C])[C]=C([C])[C]=[C][C];121.102:[C]([C])[C]=C([C])[C]=C([C])[C];125.0983:[C]([C])[C]=C([C])C(=[C][C])[O];153.0899:[C]([C])[C]=C([C])C(=C([C])[C]=O)[O];183.1491:[C]([C])[C]=C([C])[C]O[C]([C])[C]([C])[C]=O 208.14632988 CNP0316997 C13H20O2 57.0693:[C4H8]+H+;77.0378:[C6H7-2H]+;79.0527:[C6H7]+;91.0546:[C7H9-2H]+;101.0578:[C5H8O2]+H+;109.0648:[C7H9O]+;109.101:[C8H12]+H+;121.102:[C9H12]+H+;125.0983:[C8H12O]+H+;153.0899:[C9H12O2]+H+;183.1491:[C11H17O2+H]+H+ UHFFFAOYSA XNIRJJUVFFMFPY 265.90771112068563 57.0693_144.7;77.0378_137.8;79.0527_237.7;91.0546_313.5;101.0578_234.2;109.0648_158.5;109.101_137.8;121.102_203.2;125.0983_158.5;153.0899_689.0;183.1491_172.2 11 39 819 819_CNP0316997 0.9029770575635929 0.8337411777940374 InChI=1S/C13H20O2/c1-2-3-4-5-13(15)12-8-6-11(10-14)7-9-12/h6-9,13-15H,2-5,10H2,1H3 348.0;696.0;896.0;1224.0;1584.0;1324.0;908.0;448.0;448.0;1584.0 2 57.0693:[C]([C])[C][C];77.0378:[c]1[c][c][c][c][c]1;79.0527:[c]1[c][c][c][c][c]1;91.0546:[c]1[c]c([c][c][c]1)[C];109.0648:[c]1[c]c([c][c][c]1)[C][O];109.101:[C]([C])[C][C][C][C][c][c];121.102:[C]([C])[C][C][C][C]c([c])[c];125.0983:[C]([C])[C][C][C][C]([c][c])[O];153.0899:[c]1[c]c([c][c]c1[C]([C])[O])[C][O];183.1491:[C]([C])[C][C][C][C]([c][c][c][c][C][O])[O] 208.14632988 CNP0403107 C13H20O2 57.0693:[C4H9]+;77.0378:[C6H4]+H+;79.0527:[C6H4+2H]+H+;91.0546:[C7H4+2H]+H+;109.0648:[C7H7O+H]+H+;109.101:[C8H12]+H+;121.102:[C9H13]+;125.0983:[C8H14O-H]+;153.0899:[C9H11O2+H]+H+;183.1491:[C11H18O2]+H+ UHFFFAOYSA LMRVOUWMTBCVPJ 265.7362202818314 57.0693_144.7;77.0378_137.8;79.0527_237.7;91.0546_313.5;109.0648_158.5;109.101_137.8;121.102_203.2;125.0983_158.5;153.0899_689.0;183.1491_172.2 10 39 819 819_CNP0403107 0.9002568726091204 0.832817048572339 InChI=1S/C13H20O2/c1-3-4-5-7-11-8-6-9-13(14)12(11)10-15-2/h6,8-9,14H,3-5,7,10H2,1-2H3 348.0;1772.0;1572.0;1224.0;1324.0;1572.0;1772.0;1324.0;448.0;896.0;1224.0 2 57.0693:[C]([C])[C][C];77.0378:[C]([C])[c][c][c][c];79.0527:[C]([C])[c][c][c][c];91.0546:[C]([C])[C][c][c][c][c];101.0578:[c]([C]O[C])c([c])[O];109.0648:[c]1[c][c]c([c]c1[C])[O];109.101:[C]([C])[C][C][C][c][c][c];121.102:[C]([C])[C][C][C][c][c][c][c];125.0983:[C]([C])[C][C][c][c][C]O[C];153.0899:[c]1[c][c]c(c([C]O[C])c1[C])[O];183.1491:[C]([C])[C][C][C]c([c])c([C]O[C])[c][O] 208.14632988 CNP0233198 C13H20O2 57.0693:[C4H9]+;77.0378:[C6H7-2H]+;79.0527:[C6H7]+;91.0546:[C7H9-2H]+;101.0578:[C5H7O2+H]+H+;109.0648:[C7H6O+2H]+H+;109.101:[C8H13]+;121.102:[C9H14-H]+;125.0983:[C8H13O]+;153.0899:[C9H11O2+H]+H+;183.1491:[C11H18O2]+H+ UHFFFAOYSA RKFMSQNVKOFTGO 265.4416749085587 57.0693_144.7;77.0378_137.8;79.0527_237.7;91.0546_313.5;101.0578_234.2;109.0648_158.5;109.101_137.8;121.102_203.2;125.0983_158.5;153.0899_689.0;183.1491_172.2 11 39 819 819_CNP0233198 0.8966149583525048 0.8209633841323174 InChI=1S/C13H20O2/c1-3-10(2)13(15)12(14)9-11-7-5-4-6-8-11/h4-8,10,12-15H,3,9H2,1-2H3 348.0;348.0;448.0;1224.0;348.0;1584.0;796.0;448.0;1572.0 2 57.0693:[C]([C])[C][C];77.0378:[c]1[c][c][c][c][c]1;79.0527:[c]1[c][c][c][c][c]1;91.0546:[c]1[c][c][c]c([c]1)[C];101.0578:[C]([C])([C])[C]([C][O])[O];109.0648:[c]([c])c([c][c])[C][C][O];125.0983:[C]([C])[C]([C])[C]([C][C][c])[O];153.0899:[c]1[c][c][c]c([c]1)[C][C]([C][O])[O];183.1491:[C]([C])[C]([C])[C]([C]([C]c([c][c])[c])[O])[O] 208.14632988 CNP0139946 C13H20O2 57.0693:[C4H9]+;77.0378:[C6H5]+;79.0527:[C6H5+H]+H+;91.0546:[C7H7]+;101.0578:[C5H10O2-H]+;109.0648:[C7H8O]+H+;125.0983:[C8H13O]+;153.0899:[C9H11O2+H]+H+;183.1491:[C11H18O2]+H+ UHFFFAOYSA RBQGXGKGCGSNPQ 261.66358637379926 57.0693_144.7;77.0378_137.8;79.0527_237.7;91.0546_313.5;101.0578_234.2;109.0648_158.5;125.0983_158.5;153.0899_689.0;183.1491_172.2 9 39 819 819_CNP0139946 0.893903872545289 0.8187766613552663 InChI=1S/C13H20O2/c1-5-13(14)15-12-8-11(9(2)3)7-6-10(12)4/h6,11-12H,2,5,7-8H2,1,3-4H3 1508.0;1244.0;1060.0;708.0;1244.0;1320.0;696.0;696.0;808.0;696.0 2 57.0693:[C]([C])[C][C];79.0527:[C]([C]=[C][C])[C][C];91.0546:[C]([C]=[C][C])[C][C]=[C];101.0578:[C]([C])C(=O)O[C][C];109.0648:[C]1[C]=C([C])[C]([C][C]1)[O];109.101:[C]([C]=[C][C])[C]C(=[C])[C];121.102:[C]1[C]=C([C])[C][C][C]1[C]=[C];125.0983:C(=[C])([C])[C][C][C]([C][C])[O];153.0899:[C]1[C]=C([C])[C]([C][C]1)OC([C])=O;183.1491:[C]([C])C(=O)O[C]([C][C]C(=[C])[C])[C][C] 208.14632988 CNP0145869 C13H20O2 57.0693:[C4H6+2H]+H+;79.0527:[C6H9-2H]+;91.0546:[C7H9-2H]+;101.0578:[C5H8O2]+H+;109.0648:[C7H10O-H]+;109.101:[C8H12]+H+;121.102:[C9H12]+H+;125.0983:[C8H12O]+H+;153.0899:[C9H12O2]+H+;183.1491:[C11H17O2+H]+H+ UHFFFAOYSA DFVXNZOMAOGTBL 260.9666177448595 57.0693_144.7;79.0527_237.7;91.0546_313.5;101.0578_234.2;109.0648_158.5;109.101_137.8;121.102_203.2;125.0983_158.5;153.0899_689.0;183.1491_172.2 10 39 819 819_CNP0145869 0.8966303561862364 0.8145597735268387 InChI=1S/C13H20O2/c1-4-9(2)11-5-7-12(8-6-11)13(15)10(3)14/h5-10,13-15H,4H2,1-3H3 348.0;696.0;896.0;1224.0;896.0;1672.0;1224.0;448.0;896.0;1224.0 2 57.0693:[C]([C])[C][C];77.0378:[c]1[c][c][c][c][c]1;79.0527:[c]1[c][c][c][c][c]1;91.0546:[c][c]c([c][c])[C][C];101.0578:[C]([C])([C]([c][c])[O])[O];109.0648:[c]1[c][c][c][c]c1[C][O];109.101:[C]([C])[C]([C])c([c])[c][c];121.102:[c]1[c]c([c][c][c]1)[C]([C])[C];153.0899:[c]1[c][c][c][c]c1[C]([C]([C])[O])[O];183.1491:[C]([C])[C]([C])[c][c][c][c][C]([C]([C])[O])[O] 208.14632988 CNP0407109 C13H20O2 57.0693:[C4H9]+;77.0378:[C6H4]+H+;79.0527:[C6H4+2H]+H+;91.0546:[C7H8-H]+;101.0578:[C5H8O2]+H+;109.0648:[C7H6O+2H]+H+;109.101:[C8H12]+H+;121.102:[C9H10+2H]+H+;153.0899:[C9H11O2+H]+H+;183.1491:[C11H18O2]+H+ UHFFFAOYSA KYAXSLCXEJFPBA 259.6225797355534 57.0693_144.7;77.0378_137.8;79.0527_237.7;91.0546_313.5;101.0578_234.2;109.0648_158.5;109.101_137.8;121.102_203.2;153.0899_689.0;183.1491_172.2 10 39 819 819_CNP0407109 0.8861124599362014 0.8091205052962525 InChI=1S/C13H20O2/c1-10(14)6-9-13(4)8-5-7-12(2,3)11(13)15/h5-6,8-10,14H,7H2,1-4H3 696.0;1244.0;1044.0;696.0;1056.0;696.0;1244.0;696.0;796.0;1044.0 2 57.0693:[C]([C])([C])[C];77.0378:[C](=[C])[C]([C])[C]=[C];79.0527:[C](=[C])[C]([C])[C]=[C];91.0546:[C][C]=[C][C]([C])[C]=[C];109.0648:[C]([C]=[C])C([C])([C])[C]=O;109.101:[C]([C]=[C][C][C])[C]([C])[C];121.102:[C][C]=[C][C]([C])[C]=[C][C][C];125.0983:[C](=[C])[C]([C])[C]=[C][C]([C])[O];153.0899:[C](=[C])C([C])([C]=[C][C]([C])[O])[C]=O;183.1491:[C](=[C][C]([C])[O])[C]([C])C(C([C])([C])[C])=O 208.14632988 CNP0114795 C13H20O2 57.0693:[C4H8]+H+;77.0378:[C6H7-2H]+;79.0527:[C6H7]+;91.0546:[C7H9-2H]+;109.0648:[C7H10O-H]+;109.101:[C8H13]+;121.102:[C9H12]+H+;125.0983:[C8H12O]+H+;153.0899:[C9H12O2]+H+;183.1491:[C11H18O2]+H+ UHFFFAOYSA MGSBKWPNOWBJCU 257.8889355073537 57.0693_144.7;77.0378_137.8;79.0527_237.7;91.0546_313.5;109.0648_158.5;109.101_137.8;121.102_203.2;125.0983_158.5;153.0899_689.0;183.1491_172.2 10 39 819 819_CNP0114795 0.8944152467646379 0.8020613443742285 InChI=1S/C13H20O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h10-11,14-15H,7-8H2,1-4H3 696.0;1044.0;1144.0;1060.0;708.0;696.0;1056.0;696.0;696.0;1044.0 2 57.0693:[C]([C])([C])[C];77.0378:C(#[C])[C]=C([C])[C];79.0527:C(#[C])[C]=C([C])[C];91.0546:C(#C[C][C])[C]=[C][C];109.0648:C(#C[C]([C])[O])[C]=[C][C];109.101:C([C])([C])=[C]C([C])([C])[C];121.102:C=1([C])[C][C][C]C([C])([C])[C]1;125.0983:[C]=1[C][C]([C]C([C])([C])[C]1)[O];153.0899:C(#C[C]([C])[O])[C]=C([C])[C][C][O];183.1491:C(#C[C]([C])[O])[C]C([C])([C])[C][C]([C])[O] 208.14632988 CNP0396277 C13H20O2 57.0693:[C4H8]+H+;77.0378:[C6H5]+;79.0527:[C6H5+H]+H+;91.0546:[C7H6]+H+;109.0648:[C7H8O]+H+;109.101:[C8H13]+;121.102:[C9H13]+;125.0983:[C8H12O]+H+;153.0899:[C9H12O2]+H+;183.1491:[C11H17O2+H]+H+ UHFFFAOYSA PJYBCOAMCYWPHQ 255.63898697207424 57.0693_144.7;77.0378_137.8;79.0527_237.7;91.0546_313.5;109.0648_158.5;109.101_137.8;121.102_203.2;125.0983_158.5;153.0899_689.0;183.1491_172.2 10 39 819 819_CNP0396277 0.8841489839066627 0.8015884305213807 InChI=1S/C13H20O2/c1-9(14)15-7-6-10-4-5-11-8-12(10)13(11,2)3/h4,11-12H,5-8H2,1-3H3 1492.0;1244.0;1044.0;1060.0;348.0;1244.0;1156.0;1060.0;1044.0;1539.0;896.0 2 57.0693:[C]([C])([C])[C];77.0378:[C]1[C]=[C][C][C][C]1;79.0527:[C]1[C]=[C][C][C][C]1;91.0546:[C]1[C]=C([C])[C][C][C]1;101.0578:[C]([C][C])OC([C])=O;109.0648:[C][C]=[C][C][C]O[C][C];109.101:[C]1[C]=[C][C]2[C][C]1[C]2[C];121.102:[C]1[C]=[C][C]2[C][C]1C2([C])[C];125.0983:[C]1[C]=C([C][C][O])[C][C][C]1;153.0899:[C][C]=C([C][C]OC([C])=O)[C][C];183.1491:[C]([C][C][C]1[C][C]C1([C])[C])OC([C])=O 208.14632988 CNP0423822 C13H20O2 57.0693:[C4H7+H]+H+;77.0378:[C6H7-2H]+;79.0527:[C6H7]+;91.0546:[C7H9-2H]+;101.0578:[C5H7O2+H]+H+;109.0648:[C7H10O-H]+;109.101:[C8H10+2H]+H+;121.102:[C9H13]+;125.0983:[C8H11O+H]+H+;153.0899:[C9H13O2]+;183.1491:[C11H17O2+H]+H+ UHFFFAOYSA AWNOGHRWORTNEI 255.48825633393164 57.0693_144.7;77.0378_137.8;79.0527_237.7;91.0546_313.5;101.0578_234.2;109.0648_158.5;109.101_137.8;121.102_203.2;125.0983_158.5;153.0899_689.0;183.1491_172.2 11 39 819 819_CNP0423822 0.8881353307480111 0.8003130661132961 InChI=1S/C13H20O2/c1-3-4-6-10-13(15)11-8-5-7-9-12(2)14/h3-8,11-15H,1,9-10H2,2H3 1172.0;808.0;708.0;448.0;1172.0;448.0;808.0;960.0;712.0 2 57.0693:[C]([C])[C][C];77.0378:[C](=[C])[C]=[C][C][C];79.0527:[C](=[C])[C]=[C][C][C];91.0546:[C](=[C][C]=[C])[C][C][C];109.0648:[C](=[C])[C]=[C][C][C]([C])[O];121.102:[C](=[C])[C]=[C][C][C][C]=[C][C];125.0983:[C](=[C])[C]=[C][C][C]([C]=[C])[O];153.0899:[C](=[C][C]=[C][C]([C][C])[O])[C][C][O];183.1491:[C](=[C])[C][C]([C]=[C][C]=[C][C][C]([C])[O])[O] 208.14632988 CNP0308010 C13H20O2 57.0693:[C4H6+2H]+H+;77.0378:[C6H6-H]+;79.0527:[C6H6]+H+;91.0546:[C7H8-H]+;109.0648:[C7H10O-H]+;121.102:[C9H10+2H]+H+;125.0983:[C8H11O+H]+H+;153.0899:[C9H13O2]+;183.1491:[C11H17O2+H]+H+ UHFFFAOYSA QPSDEVHCBILQEK 255.08176265662152 57.0693_144.7;77.0378_137.8;79.0527_237.7;91.0546_313.5;109.0648_158.5;121.102_203.2;125.0983_158.5;153.0899_689.0;183.1491_172.2 9 39 819 819_CNP0308010 0.8794443248299808 0.7929549697827 InChI=1S/C13H20O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h5-6,11,15H,7-8H2,1-4H3 696.0;1244.0;1044.0;1060.0;708.0;696.0;1539.0;696.0;696.0;1044.0 2 57.0693:[C]([C])([C])[C];77.0378:[C](=[C])[C]=C([C])[C];79.0527:[C](=[C])[C]=C([C])[C];91.0546:[C](=[C][C][C])[C]=[C][C];109.0648:[C](=[C]C([C])=O)[C]=[C][C];109.101:C([C])([C])=[C]C([C])([C])[C];121.102:C=1([C])[C][C][C]C([C])([C])[C]1;125.0983:[C]=1[C][C]([C]C([C])([C])[C]1)[O];153.0899:[C](=[C]C([C])=O)[C]=C([C])[C][C][O];183.1491:[C](=[C]C([C])=O)[C]C([C])([C])[C][C]([C])[O] 208.14632988 CNP0199089 C13H20O2 57.0693:[C4H8]+H+;77.0378:[C6H7-2H]+;79.0527:[C6H7]+;91.0546:[C7H8-H]+;109.0648:[C7H8O]+H+;109.101:[C8H13]+;121.102:[C9H13]+;125.0983:[C8H12O]+H+;153.0899:[C9H12O2]+H+;183.1491:[C11H17O2+H]+H+ UHFFFAOYSA HFRZSVYKDDZRQY 252.7365351934228 57.0693_144.7;77.0378_137.8;79.0527_237.7;91.0546_313.5;109.0648_158.5;109.101_137.8;121.102_203.2;125.0983_158.5;153.0899_689.0;183.1491_172.2 10 39 819 819_CNP0199089 0.8848510840656028 0.7802127265710174 InChI=1S/C13H20O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h5-7,11-12,15H,8H2,1-4H3 696.0;1244.0;1044.0;1060.0;708.0;696.0;1903.0;696.0;960.0;1044.0 2 57.0693:[C]([C])([C])[C];77.0378:[C](=[C])[C]C([C])=[C];79.0527:[C](=[C])[C]C([C])=[C];91.0546:[C](=[C][C][C])[C][C][C];109.0648:[C](=[C]C([C])=O)[C][C][C];109.101:C([C])(=[C])[C]C([C])([C])[C];121.102:C1([C])=[C][C][C]C([C])([C])[C]1;125.0983:[C](=[C]C([C])=O)[C][C]([C])[C];153.0899:[C](=[C]C([C])=O)[C]C([C])=[C][C][O];183.1491:[C](=[C]C([C])=O)[C]C([C])([C])[C][C]([C])[O] 208.14632988 CNP0188717 C13H20O2 57.0693:[C4H8]+H+;77.0378:[C6H7-2H]+;79.0527:[C6H7]+;91.0546:[C7H9-2H]+;109.0648:[C7H9O]+;109.101:[C8H13]+;121.102:[C9H13]+;125.0983:[C8H12O]+H+;153.0899:[C9H12O2]+H+;183.1491:[C11H17O2+H]+H+ UHFFFAOYSA FDSNVAKZRJLMJN 248.6752321905611 57.0693_144.7;77.0378_137.8;79.0527_237.7;91.0546_313.5;109.0648_158.5;109.101_137.8;121.102_203.2;125.0983_158.5;153.0899_689.0;183.1491_172.2 10 39 819 819_CNP0188717 0.875651987701676 0.768642209811069 InChI=1S/C13H20O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h5-7,10,12,14H,8H2,1-4H3 696.0;1244.0;1044.0;1060.0;1044.0;696.0;1520.0;696.0;1044.0;1044.0 2 57.0693:[C]([C])([C])[C];77.0378:[C](=[C])[C]C([C])=[C];79.0527:[C](=[C])[C]C([C])=[C];91.0546:[C](=[C][C][C])[C][C][C];109.0648:[C](=[C][C]([C])[O])[C][C]=[C];109.101:C([C])(=[C])[C]C([C])([C])[C];121.102:[C](=[C])[C](C([C])=[C])[C]([C])[C];125.0983:[C](=[C][C]([C])[O])[C]C([C])=[C];153.0899:[C](=[C][C]([C])[O])[C]C([C])=[C][C]=O;183.1491:[C](=[C][C]([C])[O])[C]C([C])([C])[C]C([C])=O 208.14632988 CNP0167581 C13H20O2 57.0693:[C4H8]+H+;77.0378:[C6H7-2H]+;79.0527:[C6H7]+;91.0546:[C7H9-2H]+;109.0648:[C7H9O]+;109.101:[C8H13]+;121.102:[C9H13]+;125.0983:[C8H12O]+H+;153.0899:[C9H12O2]+H+;183.1491:[C11H17O2+H]+H+ UHFFFAOYSA MDCGEAGEQVMWPE 244.98739060088275 57.0693_144.7;77.0378_137.8;79.0527_237.7;91.0546_313.5;109.0648_158.5;109.101_137.8;121.102_203.2;125.0983_158.5;153.0899_689.0;183.1491_172.2 10 39 819 819_CNP0167581 0.8762686622779201 0.7683952164692772 InChI=1S/C13H20O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h6-7,10,14H,5,8H2,1-4H3 696.0;1244.0;1044.0;1060.0;1044.0;696.0;1520.0;696.0;1044.0;1056.0 2 57.0693:[C]([C])([C])[C];77.0378:[C]([C])=[C]C([C])=[C];79.0527:[C]([C])=[C]C([C])=[C];91.0546:[C]([C][C][C])=[C][C][C];109.0648:[C]([C]C([C])([C])[C]=[C])=O;109.101:[C]([C][C][C])=[C][C]([C])[C];121.102:C([C])(=[C])C(=[C])C([C])([C])[C];125.0983:[C]([C][C]([C])[O])=[C]C([C])=[C];153.0899:[C]([C][C]([C])[O])=[C]C([C])=[C][C]=O;183.1491:[C]([C][C]([C])[O])=[C]C([C])([C])[C]C([C])=O 208.14632988 CNP0111409 C13H20O2 57.0693:[C4H8]+H+;77.0378:[C6H7-2H]+;79.0527:[C6H7]+;91.0546:[C7H9-2H]+;109.0648:[C7H9O]+;109.101:[C8H12]+H+;121.102:[C9H13]+;125.0983:[C8H12O]+H+;153.0899:[C9H12O2]+H+;183.1491:[C11H17O2+H]+H+ UHFFFAOYSA JHWWVZZGBLPJPW 244.9086670367472 57.0693_144.7;77.0378_137.8;79.0527_237.7;91.0546_313.5;109.0648_158.5;109.101_137.8;121.102_203.2;125.0983_158.5;153.0899_689.0;183.1491_172.2 10 39 819 819_CNP0111409 0.8764060733142723 0.7677922421516138 InChI=1S/C13H20O2/c1-9(14)5-6-11-10(2)12(15)7-8-13(11,3)4/h5-6,12,15H,7-8H2,1-4H3 696.0;1244.0;1060.0;708.0;696.0;1539.0;696.0;696.0;1044.0 2 57.0693:[C]([C])([C])[C];79.0527:[C]([C])=[C][C]([C])[C];91.0546:[C](=[C][C][C])[C]=[C][C];109.0648:[C](=[C]C([C])=O)[C]=[C][C];109.101:[C]([C])C([C])([C])[C]=[C][C];121.102:[C]1[C][C]C([C])=[C]C1([C])[C];125.0983:[C]1[C][C]([C]=[C]C1([C])[C])[O];153.0899:[C](=[C]C([C])=O)[C]=C([C])[C]([C])[O];183.1491:[C](=[C]C([C])=O)[C]C([C])([C])[C][C][C][O] 208.14632988 CNP0130362 C13H20O2 57.0693:[C4H8]+H+;79.0527:[C6H9-2H]+;91.0546:[C7H8-H]+;109.0648:[C7H8O]+H+;109.101:[C8H13]+;121.102:[C9H13]+;125.0983:[C8H12O]+H+;153.0899:[C9H12O2]+H+;183.1491:[C11H17O2+H]+H+ UHFFFAOYSA LICNQDPDQQOXCU 244.7164825550753 57.0693_144.7;79.0527_237.7;91.0546_313.5;109.0648_158.5;109.101_137.8;121.102_203.2;125.0983_158.5;153.0899_689.0;183.1491_172.2 9 39 819 819_CNP0130362 0.8689505494372584 0.7677922421516138 InChI=1S/C13H20O2/c1-5-6-11(15)12-9(2)7-10(14)8-13(12,3)4/h5-6,10,14H,7-8H2,1-4H3 696.0;1244.0;1060.0;708.0;696.0;1539.0;696.0;696.0;1044.0 2 57.0693:[C]([C])([C])[C];79.0527:[C]([C])=[C][C]([C])[C];91.0546:[C]([C])=[C][C][C]=[C][C];109.0648:[C]([C])=[C]C([C]=[C][C])=O;109.101:C([C])([C])=[C]C([C])([C])[C];121.102:C=1([C])[C][C][C]C([C])([C])[C]1;125.0983:[C]=1[C][C]([C]C([C])([C])[C]1)[O];153.0899:[C]([C])=[C]C([C]=C([C])[C][C][O])=O;183.1491:[C]([C])=[C]C([C]C([C])([C])[C][C]([C])[O])=O 208.14632988 CNP0178691 C13H20O2 57.0693:[C4H8]+H+;79.0527:[C6H9-2H]+;91.0546:[C7H8-H]+;109.0648:[C7H8O]+H+;109.101:[C8H13]+;121.102:[C9H13]+;125.0983:[C8H12O]+H+;153.0899:[C9H12O2]+H+;183.1491:[C11H17O2+H]+H+ UHFFFAOYSA UPRXEFYRIACHQZ 244.7164825550753 57.0693_144.7;79.0527_237.7;91.0546_313.5;109.0648_158.5;109.101_137.8;121.102_203.2;125.0983_158.5;153.0899_689.0;183.1491_172.2 9 39 819 819_CNP0178691 0.8793275728861493 0.7677922421516138 InChI=1S/C13H20O2/c1-5-6-11(15)12-9(2)10(14)7-8-13(12,3)4/h5-6,10,14H,7-8H2,1-4H3 696.0;1244.0;1060.0;708.0;696.0;1539.0;696.0;696.0;1044.0 2 57.0693:[C]([C])([C])[C];79.0527:[C]([C])=[C][C]([C])[C];91.0546:[C]([C])=[C][C][C]=[C][C];109.0648:[C]([C])=[C]C([C]=[C][C])=O;109.101:[C]([C])C([C])([C])[C]=[C][C];121.102:[C]1[C][C]C([C])=[C]C1([C])[C];125.0983:[C]1[C][C]([C]=[C]C1([C])[C])[O];153.0899:[C]([C])=[C]C([C]=C([C])[C]([C])[O])=O;183.1491:[C]([C])=[C]C([C]C([C])([C])[C][C][C][O])=O 208.14632988 CNP0312260 C13H20O2 57.0693:[C4H8]+H+;79.0527:[C6H9-2H]+;91.0546:[C7H8-H]+;109.0648:[C7H8O]+H+;109.101:[C8H13]+;121.102:[C9H13]+;125.0983:[C8H12O]+H+;153.0899:[C9H12O2]+H+;183.1491:[C11H17O2+H]+H+ UHFFFAOYSA NOORESDHJXLGAO 244.7164825550753 57.0693_144.7;79.0527_237.7;91.0546_313.5;109.0648_158.5;109.101_137.8;121.102_203.2;125.0983_158.5;153.0899_689.0;183.1491_172.2 9 39 819 819_CNP0312260 0.8783504809096039 0.7657172741229763 InChI=1S/C13H20O2/c1-5-10(14)15-12-9-7-6-8(2)11(12)13(9,3)4/h6,9,11-12H,5,7H2,1-4H3 1492.0;1256.0;1060.0;708.0;1320.0;1256.0;1492.0;796.0;1056.0;1044.0 2 57.0693:[C]([C])([C])[C];79.0527:[C]1[C]C([C])([C])[C]1;91.0546:[C]1[C]=C([C])[C][C][C]1;101.0578:[C]([C])C(=O)O[C][C];109.0648:[C]1[C]=C([C])[C][C]([C]1)[O];109.101:[C][C]=C([C])[C][C]([C])[C];121.102:[C]1[C]=[C][C]2[C][C]1C2([C])[C];125.0983:[C]([C])[C]1[C]([C]C1([C])[C])[O];153.0899:[C]([C])C(=O)O[C]1[C]C([C])([C])[C]1;183.1491:[C]([C])C(=O)O[C]1[C]C([C])([C])[C]1[C][C] 208.14632988 CNP0123041 C13H20O2 57.0693:[C4H7+H]+H+;79.0527:[C6H9-2H]+;91.0546:[C7H9-2H]+;101.0578:[C5H7O2+H]+H+;109.0648:[C7H9O]+;109.101:[C8H13]+;121.102:[C9H12]+H+;125.0983:[C8H12O]+H+;153.0899:[C9H14O2-H]+;183.1491:[C11H17O2+H]+H+ UHFFFAOYSA IRFLZVJYCZYXNP 244.05513323490047 57.0693_144.7;79.0527_237.7;91.0546_313.5;101.0578_234.2;109.0648_158.5;109.101_137.8;121.102_203.2;125.0983_158.5;153.0899_689.0;183.1491_172.2 10 39 819 819_CNP0123041 0.8650180565975399 0.7568127568159781 InChI=1S/C13H20O2/c1-9-5-8-12(15)13(3,4)11(9)7-6-10(2)14/h6-7,12,15H,5,8H2,1-4H3 1060.0;1244.0;1044.0;1060.0;708.0;696.0;1244.0;960.0;696.0;1044.0 2 57.0693:[C][C][C][C];77.0378:[C](=[C])[C]=C([C])[C];79.0527:[C](=[C])[C]=C([C])[C];91.0546:[C](=[C])[C]=C([C])[C][C];109.0648:[C](=[C]C([C])=O)[C]=[C][C];109.101:[C][C]C([C])=[C][C]([C])[C];121.102:[C]1[C]C([C])=[C]C([C])([C])[C]1;125.0983:[C]1[C][C]=[C]C([C])([C])[C]1[O];153.0899:[C](=[C]C([C])=O)[C]C([C])([C])[C][O];183.1491:[C](=[C]C([C])=O)[C]C([C])([C])[C]([C][C])[O] 208.14632988 CNP0140238 C13H20O2 57.0693:[C4H7+H]+H+;77.0378:[C6H7-2H]+;79.0527:[C6H7]+;91.0546:[C7H9-2H]+;109.0648:[C7H8O]+H+;109.101:[C8H13]+;121.102:[C9H13]+;125.0983:[C8H12O]+H+;153.0899:[C9H13O2]+;183.1491:[C11H17O2+H]+H+ UHFFFAOYSA LXYKLYXWNYMBKQ 241.2170189188287 57.0693_144.7;77.0378_137.8;79.0527_237.7;91.0546_313.5;109.0648_158.5;109.101_137.8;121.102_203.2;125.0983_158.5;153.0899_689.0;183.1491_172.2 10 39 819 819_CNP0140238 0.8639174700055444 0.7566792933026494 InChI=1S/C13H20O2/c1-9-10(14)8-11-12(2,3)6-5-7-13(11,4)15-9/h5,7-10,14H,6H2,1-4H3 696.0;1856.0;696.0;972.0;1056.0;1504.0;696.0;1056.0;1056.0 2 57.0693:[C]([C])([C])[C];79.0527:[C](=[C])C([C])([C])[C];101.0578:[C]([C])([C]([C]=[C])[O])[O];109.0648:[C]1([C])[C][C]=[C][C]([C])O1;109.101:[C]([C]=[C][C][C])[C]([C])[C];121.102:[C]1[C]=[C][C]([C])[C]C1([C])[C];125.0983:[C]([C]=[C][C]([C])[O])[C]([C])[C];153.0899:[C](=[C])C1([C])[C]=[C][C]([C]([C])O1)[O];183.1491:[C]1([C])[C]([C]=C(C([C])([C])[C])[C]([C])O1)[O] 208.14632988 CNP0129625 C13H20O2 57.0693:[C4H8]+H+;79.0527:[C6H9-2H]+;101.0578:[C5H7O2+H]+H+;109.0648:[C7H8O]+H+;109.101:[C8H13]+;121.102:[C9H13]+;125.0983:[C8H13O]+;153.0899:[C9H12O2]+H+;183.1491:[C11H18O2]+H+ UHFFFAOYSA ULAJGYNCWKGREU 241.17448043024 57.0693_144.7;79.0527_237.7;101.0578_234.2;109.0648_158.5;109.101_137.8;121.102_203.2;125.0983_158.5;153.0899_689.0;183.1491_172.2 9 39 819 819_CNP0129625 0.8556523777541881 0.7566792933026494 InChI=1S/C13H20O2/c1-9(14)10-8-11-12(2,3)6-5-7-13(11,4)15-10/h5,7-10,14H,6H2,1-4H3 696.0;1856.0;696.0;972.0;1056.0;1504.0;696.0;1056.0;1056.0 2 57.0693:[C]([C])([C])[C];79.0527:[C](=[C])C([C])([C])[C];101.0578:[C]([C])([C]([C]=[C])[O])[O];109.0648:[C]([C])[C]1[C]=[C][C]([C])O1;109.101:[C]([C]=[C][C][C])[C]([C])[C];121.102:[C]1[C]=[C][C]([C])[C]C1([C])[C];125.0983:[C]([C]=[C][C]([C])[O])[C]([C])[C];153.0899:[C](=[C])C1([C])[C]=[C][C]([C]([C])[O])O1;183.1491:[C]([C])([C]1[C]=C(C([C])([C])[C])[C]([C])O1)[O] 208.14632988 CNP0273065 C13H20O2 57.0693:[C4H8]+H+;79.0527:[C6H9-2H]+;101.0578:[C5H7O2+H]+H+;109.0648:[C7H8O]+H+;109.101:[C8H13]+;121.102:[C9H13]+;125.0983:[C8H13O]+;153.0899:[C9H12O2]+H+;183.1491:[C11H18O2]+H+ UHFFFAOYSA MGXXOIZXJCPUJG 241.17448043024 57.0693_144.7;79.0527_237.7;101.0578_234.2;109.0648_158.5;109.101_137.8;121.102_203.2;125.0983_158.5;153.0899_689.0;183.1491_172.2 9 39 819 819_CNP0273065 0.8557534363771478 0.7556463879205262 InChI=1S/C13H20O2/c1-4-5-6-7-11-8-12(14)10(2)13(9-11)15-3/h8-9,14H,4-7H2,1-3H3 348.0;1672.0;1324.0;1584.0;1224.0;1324.0;448.0;1572.0;1224.0 2 57.0693:[C]([C])[C][C];79.0527:[C]([C])[C]c([c])[c];101.0578:c([C])([c][O])[c]O[C];109.0648:[C]([C])[C]c([c][c][O])[c];109.101:[C]([C])[C][C][C]c([c])[c];121.102:[C]([C])[C][C][C]c([c])[c][c];125.0983:[C]([C])[C][C][C][c][c][c][O];153.0899:c1([C])c([c]c([C])[c]c1O[C])[O];183.1491:[C]([C])[C][C][C]c([c][c][O])[c][c]O[C] 208.14632988 CNP0343619 C13H20O2 57.0693:[C4H9]+;79.0527:[C6H8-H]+;101.0578:[C5H7O2+H]+H+;109.0648:[C7H9O]+;109.101:[C8H13]+;121.102:[C9H12]+H+;125.0983:[C8H13O]+;153.0899:[C9H11O2+H]+H+;183.1491:[C11H17O2+H]+H+ UHFFFAOYSA DVVUTMXGRUEWAO 240.8452651060306 57.0693_144.7;79.0527_237.7;101.0578_234.2;109.0648_158.5;109.101_137.8;121.102_203.2;125.0983_158.5;153.0899_689.0;183.1491_172.2 9 39 819 819_CNP0343619 0.8516870872124016 0.7497249311568327 InChI=1S/C13H20O2/c1-11(2)6-5-7-12(3)9(11)8-10(14)13(12,4)15/h5,7-8,10,14-15H,6H2,1-4H3 696.0;1856.0;696.0;960.0;1392.0;1492.0;696.0;1056.0;1044.0 2 57.0693:[C]([C])([C])[C];79.0527:[C](=[C])C([C])([C])[C];101.0578:[C]=[C][C]([C]([C])[O])[O];109.0648:[C]1=[C][C]C([C])([C]1[C])[O];109.101:[C]([C]=[C][C][C])[C]([C])[C];121.102:[C]1[C]=[C][C]([C])[C]C1([C])[C];125.0983:C(=[C][C][O])([C]([C])[C])[C][C];153.0899:[C](=[C])C1([C])[C]=[C][C](C1([C])[O])[O];183.1491:C1(=[C][C](C([C])([C]1[C])[O])[O])C([C])([C])[C] 208.14632988 CNP0040895 C13H20O2 57.0693:[C4H8]+H+;79.0527:[C6H9-2H]+;101.0578:[C5H7O2+H]+H+;109.0648:[C7H8O]+H+;109.101:[C8H13]+;121.102:[C9H13]+;125.0983:[C8H12O]+H+;153.0899:[C9H12O2]+H+;183.1491:[C11H18O2]+H+ UHFFFAOYSA SKBCVUCDJRKPAH 238.9579341442691 57.0693_144.7;79.0527_237.7;101.0578_234.2;109.0648_158.5;109.101_137.8;121.102_203.2;125.0983_158.5;153.0899_689.0;183.1491_172.2 9 39 819 819_CNP0040895 0.8548692591156164 0.7477378727142584 InChI=1S/C13H20O2/c1-9(14)5-6-11-10(2)12(15)7-8-13(11,3)4/h5-6,9,14H,7-8H2,1-4H3 696.0;1244.0;1060.0;1044.0;896.0;1156.0;696.0;796.0;1044.0 2 57.0693:[C]([C])([C])[C];79.0527:[C]([C])=[C][C]([C])[C];91.0546:[C](=[C][C][C])[C]=[C][C];109.0648:[C](=[C][C]([C])[O])[C]=[C][C];109.101:[C]([C])C([C])([C])[C]=[C][C];121.102:[C](=[C])C(=[C][C])C([C])([C])[C];125.0983:[C]1[C]C([C]=[C]C1([C])[C])=O;153.0899:[C](=[C][C]([C])[O])[C]=C([C])C([C])=O;183.1491:[C](=[C][C]([C])[O])[C]C([C])([C])[C][C][C]=O 208.14632988 CNP0145961 C13H20O2 57.0693:[C4H8]+H+;79.0527:[C6H9-2H]+;91.0546:[C7H8-H]+;109.0648:[C7H10O-H]+;109.101:[C8H13]+;121.102:[C9H13]+;125.0983:[C8H10O+2H]+H+;153.0899:[C9H12O2]+H+;183.1491:[C11H17O2+H]+H+ UHFFFAOYSA LWWWERIIOIAWQK 238.32460402447597 57.0693_144.7;79.0527_237.7;91.0546_313.5;109.0648_158.5;109.101_137.8;121.102_203.2;125.0983_158.5;153.0899_689.0;183.1491_172.2 9 39 819 819_CNP0145961 0.867429056699055 0.7442637198180668 InChI=1S/C13H20O2/c1-5-6-7-8-13(15)10(3)9(2)12(14)11(13)4/h15H,4-8H2,1-3H3 348.0;696.0;796.0;1539.0;448.0;696.0;1056.0 2 57.0693:[C]([C])[C][C];91.0546:C([C])(=[C][C])[C][C]=[C];109.0648:C([C])(=[C][C])C([C]=[C])=O;109.101:[C]([C])[C][C][C][C][C]=[C];125.0983:[C]([C])[C][C][C][C]([C]=[C])[O];153.0899:C1([C])=C([C])C([C])(C(=[C])C1=O)[O];183.1491:[C]([C])[C][C][C][C](C([C])=C([C])[C]=O)[O] 208.14632988 CNP0428810 C13H20O2 57.0693:[C4H9]+;91.0546:[C7H8-H]+;109.0648:[C7H8O]+H+;109.101:[C8H12]+H+;125.0983:[C8H14O-H]+;153.0899:[C9H11O2+H]+H+;183.1491:[C11H18O2]+H+ UHFFFAOYSA FPCKKRMRGKIOLB 237.21729604460884 57.0693_144.7;91.0546_313.5;109.0648_158.5;109.101_137.8;125.0983_158.5;153.0899_689.0;183.1491_172.2 7 39 819 819_CNP0428810 0.8663344602376992 0.7360792928715003 InChI=1S/C13H20O2/c1-9-5-6-10-12(2,3)8-7-11(14)13(10,4)15-9/h7-10H,5-6H2,1-4H3 708.0;1539.0;696.0;1451.0;1156.0;1492.0;708.0;1392.0;1044.0 2 57.0693:[C][C][C][C];79.0527:[C](=[C][C])[C]([C])[C];101.0578:[C]([C])O[C]([C])[C]=O;109.0648:[C](=[C][C]=O)C([C])([C])[C];109.101:[C]([C])[C]C([C])([C])[C]=[C];121.102:[C]1=[C][C][C]([C])[C]C1([C])[C];125.0983:[C](=[C]C([C][C])=O)[C]([C])[C];153.0899:[C]1=[C]C(C([C])([C]C1([C])[C])[O])=O;183.1491:[C]1[C][C]([C])OC([C])([C]1[C]([C])[C])[C]=O 208.14632988 CNP0361370 C13H20O2 57.0693:[C4H8]+H+;79.0527:[C6H8-H]+;101.0578:[C5H7O2+H]+H+;109.0648:[C7H9O]+;109.101:[C8H13]+;121.102:[C9H12]+H+;125.0983:[C8H11O+H]+H+;153.0899:[C9H12O2]+H+;183.1491:[C11H18O2]+H+ UHFFFAOYSA VHXSDDGLWSACCZ 234.6086943107856 57.0693_144.7;79.0527_237.7;101.0578_234.2;109.0648_158.5;109.101_137.8;121.102_203.2;125.0983_158.5;153.0899_689.0;183.1491_172.2 9 39 819 819_CNP0361370 0.8541422566383681 0.7290310644334445 InChI=1S/C13H20O2/c1-9-5-6-11-12(2,3)7-10(14)8-13(11,4)15-9/h6,9H,5,7-8H2,1-4H3 696.0;1592.0;1060.0;1604.0;696.0;1504.0;696.0;796.0;1404.0 2 57.0693:[C]([C])([C])[C];79.0527:[C](=[C])C([C])([C])[C];101.0578:C([C])([C][C]([C])[O])=O;109.0648:[C]=1[C][C]([C])O[C]([C])[C]1;109.101:[C]([C][C][C])=[C][C]([C])[C];121.102:[C]([C][C][C])=[C]C([C])([C])[C];125.0983:[C]=1[C][C]([C])OC([C])([C])[C]1;153.0899:[C]=1[C][C]([C])OC([C])([C][C]=O)[C]1;183.1491:[C]([C])OC1([C])[C]C([C]C([C])([C])[C]1)=O 208.14632988 CNP0239507 C13H20O2 57.0693:[C4H8]+H+;79.0527:[C6H9-2H]+;101.0578:[C5H7O2+H]+H+;109.0648:[C7H10O-H]+;109.101:[C8H13]+;121.102:[C9H15-2H]+;125.0983:[C8H12O]+H+;153.0899:[C9H12O2]+H+;183.1491:[C11H17O2+H]+H+ UHFFFAOYSA PYUYJSFTZPYHDW 232.3622302585152 57.0693_144.7;79.0527_237.7;101.0578_234.2;109.0648_158.5;109.101_137.8;121.102_203.2;125.0983_158.5;153.0899_689.0;183.1491_172.2 9 39 819 819_CNP0239507 0.8458191223749351 0.7193356973272336 InChI=1S/C13H20O2/c1-8-3-5-10-9(2)4-6-11(13(14)15)12(10)7-8/h9-12H,1,3-7H2,2H3,(H,14,15) 696.0;1408.0;696.0;796.0;1256.0;1144.0;696.0;1044.0 2 57.0693:[C][C][C][C];79.0527:[C]1[C][C][C][C][C]1;101.0578:[C]([C][C])[C]C(=O)[O];109.101:[C]1[C][C]([C])[C]([C])[C][C]1;121.102:[C]1[C]C(=[C])[C][C][C]1[C][C];125.0983:[C]1[C][C]([C])[C][C][C]1[C]=O;153.0899:[C]1[C]C(=[C])[C][C]([C]1)[C]C(=O)[O];183.1491:[C]([C])[C]1[C]([C])[C][C][C]([C]1[C])C(=O)[O] 208.14632988 CNP0351150 C13H20O2 57.0693:[C4H8]+H+;79.0527:[C6H8-H]+;101.0578:[C5H7O2+H]+H+;109.101:[C8H12]+H+;121.102:[C9H14-H]+;125.0983:[C8H10O+2H]+H+;153.0899:[C9H12O2]+H+;183.1491:[C11H18O2]+H+ UHFFFAOYSA OTSWLEWDCPYCGE 229.27205038294989 57.0693_144.7;79.0527_237.7;101.0578_234.2;109.101_137.8;121.102_203.2;125.0983_158.5;153.0899_689.0;183.1491_172.2 8 39 819 819_CNP0351150 0.8631029507743324 0.7141518336080896 InChI=1S/C13H20O2/c1-3-4-5-6-7-11-12(14)8-10(2)9-13(11)15/h8-9,14-15H,3-7H2,1-2H3 348.0;1324.0;1584.0;1324.0;1772.0;448.0;1572.0;1584.0 2 57.0693:[C]([C])[C][C];101.0578:[C]([C])c([c][O])[c][O];109.0648:[C]([C])[c]c([c][c][C])[O];109.101:[C]([C])[C][C][C][C][c][c];121.102:[C]([C])[C][C][C][C][c][c][c];125.0983:[C]([C])[C][C][C][C][c][c][O];153.0899:[C]([C])c1c([c]c([C])[c]c1[O])[O];183.1491:[C]([C])[C][C][C][C]c(c([c])[O])c([c])[O] 208.14632988 CNP0155444 C13H20O2 57.0693:[C4H9]+;101.0578:[C5H6O2+2H]+H+;109.0648:[C7H9O]+;109.101:[C8H12]+H+;121.102:[C9H13]+;125.0983:[C8H14O-H]+;153.0899:[C9H11O2+H]+H+;183.1491:[C11H17O2+H]+H+ UHFFFAOYSA XPKLONXIXRADCG 227.61981058974908 57.0693_144.7;101.0578_234.2;109.0648_158.5;109.101_137.8;121.102_203.2;125.0983_158.5;153.0899_689.0;183.1491_172.2 8 39 819 819_CNP0155444 0.8303770125908609 0.713141682108895 InChI=1S/C13H20O2/c1-9-4-6-12(2)7-5-10(14)8-11(12)13(9,3)15/h8-9,15H,4-7H2,1-3H3 696.0;1492.0;1144.0;1320.0;1308.0;1539.0;696.0;696.0;1392.0 2 57.0693:[C][C][C][C];79.0527:[C]([C])[C]([C])[C]=[C];91.0546:[C]1[C][C][C]=[C][C]1[C];109.0648:[C]1[C]C([C]=[C][C]1[C])=O;109.101:[C]([C][C][C])[C]([C])[C]=[C];121.102:[C]1[C][C]([C])[C]([C])[C][C]1[C];125.0983:[C]1[C][C]C([C])([C][C]1[C])[O];153.0899:[C]1[C]C([C]=C([C]1[C])[C]([C])[O])=O;183.1491:[C][C][C]([C])C([C])([C]=[C]C([C][C])=O)[O] 208.14632988 CNP0207098 C13H20O2 57.0693:[C4H8]+H+;79.0527:[C6H8-H]+;91.0546:[C7H8-H]+;109.0648:[C7H8O]+H+;109.101:[C8H12]+H+;121.102:[C9H13]+;125.0983:[C8H12O]+H+;153.0899:[C9H12O2]+H+;183.1491:[C11H17O2+H]+H+ UHFFFAOYSA FUAIEJHTNGUVMF 227.29784755318863 57.0693_144.7;79.0527_237.7;91.0546_313.5;109.0648_158.5;109.101_137.8;121.102_203.2;125.0983_158.5;153.0899_689.0;183.1491_172.2 9 39 819 819_CNP0207098 0.8496625139085917 0.7124242214293932 InChI=1S/C13H20O2/c1-8-12(15)5-4-11-6-10(9(2)14)7-13(8,11)3/h7-8,11-12,15H,4-6H2,1-3H3 1256.0;1244.0;1044.0;1144.0;1044.0;796.0;1244.0;1044.0;1044.0;1056.0 2 57.0693:[C]([C])[C][C];77.0378:[C]=1[C][C][C]([C])[C]1;79.0527:[C]=1[C][C][C]([C])[C]1;91.0546:[C]=1[C][C]([C])[C]([C])[C]1;109.0648:C([C])(C([C])=[C][C][C])=O;109.101:[C]1[C][C][C]([C])[C]([C])[C]1;121.102:[C]([C])C1([C])[C]=[C][C][C]1[C];125.0983:[C]1[C][C][C]([C])[C]([C])[C]1[O];153.0899:[C]([C][C][C]C(=[C])C([C])=O)[C][O];183.1491:[C]([C])[C]([C]([C])[C]([C])[C]=[C]C([C])=O)[O] 208.14632988 CNP0293084 C13H20O2 57.0693:[C4H6+2H]+H+;77.0378:[C6H7-2H]+;79.0527:[C6H7]+;91.0546:[C7H9-2H]+;109.0648:[C7H9O]+;109.101:[C8H12]+H+;121.102:[C9H13]+;125.0983:[C8H14O-H]+;153.0899:[C9H13O2]+;183.1491:[C11H17O2+H]+H+ UHFFFAOYSA GBUDXEBRIWMUIF 227.0691731225025 57.0693_144.7;77.0378_137.8;79.0527_237.7;91.0546_313.5;109.0648_158.5;109.101_137.8;121.102_203.2;125.0983_158.5;153.0899_689.0;183.1491_172.2 10 39 819 819_CNP0293084 0.8505922155249998 0.7119332804518068 InChI=1S/C13H20O2/c1-5-13(14)15-12-8-10(4)6-7-11(12)9(2)3/h1,9-12H,6-8H2,2-4H3 696.0;348.0;1256.0;1144.0;696.0;1439.0;1244.0 2 57.0693:[C]([C])([C])[C];101.0578:[C]([C])[C][C]O[C]=O;109.0648:C(#[C])[C]O[C][C][C][C];109.101:[C]([C][C]([C])[C])[C][C][C];125.0983:[C]([C])[C]([C]([C])[C])[C]([C])[O];153.0899:C(#[C])C(=O)O[C][C]([C])[C]([C])[C];183.1491:[C]1[C][C]([C])[C][C]([C]1[C]([C])[C])O[C]=O 208.14632988 CNP0028008 C13H20O2 57.0693:[C4H8]+H+;101.0578:[C5H7O2+H]+H+;109.0648:[C7H8O]+H+;109.101:[C8H15-2H]+;125.0983:[C8H15O-2H]+;153.0899:[C9H12O2]+H+;183.1491:[C11H19O2]+ UHFFFAOYSA YWLLXHWMXNPEPY 226.91269674441304 57.0693_144.7;101.0578_234.2;109.0648_158.5;109.101_137.8;125.0983_158.5;153.0899_689.0;183.1491_172.2 7 39 819 819_CNP0028008 0.8342304058418665 0.7080106413294234 InChI=1S/C13H20O2/c1-9-12-7-11(6-10(12)8-15)13(9,2)4-3-5-14/h5,10-12,15H,1,3-4,6-8H2,2H3 1144.0;1156.0;696.0;696.0;696.0;1244.0;1592.0;796.0;1144.0 2 57.0693:[C]([C])[C][C];79.0527:[C]1([C][C][C][C]1)[C];91.0546:[C](=[C])[C]1[C][C][C][C]1;109.0648:[C]([C][C]=O)[C]([C])[C]=[C];109.101:C1(=[C])[C][C][C]C1([C])[C];121.102:C1(=[C])[C]2[C][C]([C][C]2)[C]1[C];125.0983:[C](=[C])[C]1[C][C][C][C]1[C][O];153.0899:[C]([C][C]=O)[C]([C])[C][C][C][C][O];183.1491:[C]([C][C]=O)[C]([C])[C]1[C][C]([C][O])[C][C]1 208.14632988 CNP0273182 C13H20O2 57.0693:[C4H7+H]+H+;79.0527:[C6H8-H]+;91.0546:[C7H9-2H]+;109.0648:[C7H10O-H]+;109.101:[C8H11+H]+H+;121.102:[C9H12]+H+;125.0983:[C8H12O]+H+;153.0899:[C9H15O2-2H]+;183.1491:[C11H18O2]+H+ UHFFFAOYSA NWUPGTXURLYYPJ 225.66244388216407 57.0693_144.7;79.0527_237.7;91.0546_313.5;109.0648_158.5;109.101_137.8;121.102_203.2;125.0983_158.5;153.0899_689.0;183.1491_172.2 9 39 819 819_CNP0273182 0.8555942848960263 0.7063804496224436 InChI=1S/C13H20O2/c1-9-8-10-13(15-10)11(2,3)6-5-7-12(13,4)14-9/h5,7,9-10H,6,8H2,1-4H3 696.0;696.0;1416.0;1044.0;1504.0;696.0;1408.0;1404.0 2 57.0693:[C]([C])([C])[C];101.0578:[C]([C])([C][C]1[C]O1)[O];109.0648:[C]([C])C([C])([C])[C]1[C]O1;109.101:[C]([C]=[C][C][C])[C]([C])[C];121.102:[C](=[C])[C]([C])[C]C([C])([C])[C];125.0983:[C][C]=[C][C]([C])O[C]([C])[C];153.0899:[C](=[C])C1([C])[C]2[C]([C][C]([C])O1)O2;183.1491:[C]1([C])[C][C]2C(C([C])([C])[C])([C]([C])O1)O2 208.14632988 CNP0215079 C13H20O2 57.0693:[C4H8]+H+;101.0578:[C5H7O2+H]+H+;109.0648:[C7H10O-H]+;109.101:[C8H13]+;121.102:[C9H13]+;125.0983:[C8H13O]+;153.0899:[C9H12O2]+H+;183.1491:[C11H18O2]+H+ UHFFFAOYSA WPEIOHUPCRPKNT 225.14285699586708 57.0693_144.7;101.0578_234.2;109.0648_158.5;109.101_137.8;121.102_203.2;125.0983_158.5;153.0899_689.0;183.1491_172.2 8 39 819 819_CNP0215079 0.8265141482870989 0.7044932152013658 InChI=1S/C13H20O2/c1-10(2)8-13(15)9-11(3)6-5-7-12(4)14/h6,8H,5,7,9H2,1-4H3 448.0;1291.0;1091.0;348.0;348.0;796.0;1091.0 2 57.0693:C([C])([C])=[C];79.0527:C([C])([C])=[C][C][C];109.0648:[C]([C][C]C([C])=O)=[C][C];109.101:[C]([C][C][C][C])=C([C])[C];121.102:C([C])([C])=[C][C][C]C([C])=[C];125.0983:[C]([C][C]C([C])=O)=C([C])[C];153.0899:[C]([C][C]C([C])=O)=C([C])[C][C]=O 208.14632988 CNP0179349 C13H20O2 57.0693:[C4H7+H]+H+;79.0527:[C6H9-2H]+;109.0648:[C7H10O-H]+;109.101:[C8H13]+;121.102:[C9H13]+;125.0983:[C8H13O]+;153.0899:[C9H13O2]+ UHFFFAOYSA NUIWGACHQJGHHS 224.54134353437547 57.0693_144.7;79.0527_237.7;109.0648_158.5;109.101_137.8;121.102_203.2;125.0983_158.5;153.0899_689.0 7 39 819 819_CNP0179349 0.8316612987946824 0.7028524246786089 InChI=1S/C13H20O2/c1-9-10-5-6-11(12(10)15-3)13(9,2)7-4-8-14/h8,10-12H,1,4-7H2,2-3H3 1144.0;1244.0;696.0;808.0;696.0;1156.0;1592.0;796.0;1144.0 2 57.0693:[C]([C])[C][C];79.0527:[C]([C])[C]([C])[C]=[C];91.0546:[C]1[C][C]([C]=[C])[C][C]1;109.0648:[C]([C][C]=O)[C]([C])[C]=[C];109.101:[C]1[C][C]C(=[C])[C]([C])[C]1;121.102:[C]1[C][C]2C(=[C])[C]([C])[C]1[C]2;125.0983:[C]1[C][C]([C]=[C])[C]([C]1)O[C];153.0899:[C]([C][C]=O)[C]([C])[C]([C])[C]O[C];183.1491:[C]1[C][C][C]([C]1[C]([C])[C][C][C]=O)O[C] 208.14632988 CNP0089552 C13H20O2 57.0693:[C4H7+H]+H+;79.0527:[C6H9-2H]+;91.0546:[C7H8-H]+;109.0648:[C7H10O-H]+;109.101:[C8H11+H]+H+;121.102:[C9H11+H]+H+;125.0983:[C8H12O]+H+;153.0899:[C9H15O2-2H]+;183.1491:[C11H18O2]+H+ UHFFFAOYSA JWXGUOJEQFYZNG 224.01837851428937 57.0693_144.7;79.0527_237.7;91.0546_313.5;109.0648_158.5;109.101_137.8;121.102_203.2;125.0983_158.5;153.0899_689.0;183.1491_172.2 9 39 819 819_CNP0089552 0.8439012576707596 0.7017203685990745 InChI=1S/C13H20O2/c1-3-10-14-12(2)15-11-9-13-7-5-4-6-8-13/h4-8,12H,3,9-11H2,1-2H3 348.0;448.0;1224.0;348.0;1684.0;796.0;908.0;1584.0 2 77.0378:[c]1[c][c][c][c][c]1;79.0527:[c]1[c][c][c][c][c]1;91.0546:[c]1[c][c][c]c([c]1)[C];101.0578:[C]([C])O[C]([C])O[C];109.0648:[c]([c])c([c][c])[C][C][O];125.0983:[c]([c])c([c])[C][C]O[C][C];153.0899:[c]1[c][c][c]c([c]1)[C][C]O[C][O];183.1491:[C]([C])[C]O[C]([C])O[C][C]c([c][c])[c] 208.14632988 CNP0053733 C13H20O2 77.0378:[C6H5]+;79.0527:[C6H5+H]+H+;91.0546:[C7H7]+;101.0578:[C5H10O2-H]+;109.0648:[C7H8O]+H+;125.0983:[C8H11O+H]+H+;153.0899:[C9H10O2+2H]+H+;183.1491:[C11H18O2]+H+ UHFFFAOYSA FMYCPRQGKSONCP 223.65756113866388 77.0378_137.8;79.0527_237.7;91.0546_313.5;101.0578_234.2;109.0648_158.5;125.0983_158.5;153.0899_689.0;183.1491_172.2 8 39 819 819_CNP0053733 0.8174580600622562 0.6981968088445734 InChI=1S/C13H20O2/c1-10(2)6-5-7-11(3)13(10)9-8-12(4,14-11)15-13/h5,7H,6,8-9H2,1-4H3 696.0;696.0;1416.0;1404.0;1404.0;696.0;1504.0;1404.0 2 57.0693:[C]([C])([C])[C];101.0578:[C]([C])OC([C])([C])[O];109.0648:[C](=[C])[C]([C])O[C]([C])[C];109.101:[C]([C]=[C])C([C])([C])[C][C];121.102:[C](=[C])[C]([C])[C]C([C])([C])[C];125.0983:[C]1[C][C]([C])O[C]1[C]([C])[C];153.0899:[C](=[C])C1([C])[C]2[C][C]C([C])(O1)O2;183.1491:[C]1[C]C2([C])O[C]([C])C1(C([C])([C])[C])O2 208.14632988 CNP0269169 C13H20O2 57.0693:[C4H8]+H+;101.0578:[C5H8O2]+H+;109.0648:[C7H10O-H]+;109.101:[C8H12]+H+;121.102:[C9H13]+;125.0983:[C8H13O]+;153.0899:[C9H12O2]+H+;183.1491:[C11H18O2]+H+ UHFFFAOYSA QXHORPLJTIHQGR 222.5345058356072 57.0693_144.7;101.0578_234.2;109.0648_158.5;109.101_137.8;121.102_203.2;125.0983_158.5;153.0899_689.0;183.1491_172.2 8 39 819 819_CNP0269169 0.8217987770788876 0.6970403619985214 InChI=1S/C13H20O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h7,12H,5-6,8H2,1-4H3 696.0;1244.0;1060.0;1091.0;696.0;696.0;1044.0;1044.0 2 57.0693:[C]([C])([C])[C];79.0527:[C]([C])[C]C([C])=[C];109.0648:C([C])(=[C]C([C])=O)[C][C];109.101:C([C])(=[C])[C]([C])[C]([C])[C];121.102:C1([C])=[C][C][C]C([C])([C])[C]1;125.0983:[C]([C]C([C])=O)[C]C([C])=[C];153.0899:[C]([C]C([C])=O)[C]C([C])=[C][C]=O;183.1491:[C]([C]C([C])=O)[C]C([C])([C])[C]C([C])=O 208.14632988 CNP0205660 C13H20O2 57.0693:[C4H8]+H+;79.0527:[C6H9-2H]+;109.0648:[C7H9O]+;109.101:[C8H13]+;121.102:[C9H13]+;125.0983:[C8H12O]+H+;153.0899:[C9H12O2]+H+;183.1491:[C11H17O2+H]+H+ UHFFFAOYSA GSTVTHMQXVKNQF 222.16591445255975 57.0693_144.7;79.0527_237.7;109.0648_158.5;109.101_137.8;121.102_203.2;125.0983_158.5;153.0899_689.0;183.1491_172.2 8 39 819 819_CNP0205660 0.8494534863895437 0.6951200955198176 InChI=1S/C13H20O2/c1-9(14)5-6-11-10(2)12(15)7-8-13(11,3)4/h5-8H2,1-4H3 696.0;1244.0;1060.0;1091.0;896.0;696.0;796.0;1044.0 2 57.0693:[C]([C])([C])[C];79.0527:[C]([C])=[C][C]([C])[C];109.0648:[C]([C]C([C])=O)[C]=[C][C];109.101:[C]([C])=C([C])C([C])([C])[C];121.102:[C]1[C][C]C([C])=[C]C1([C])[C];125.0983:[C]1[C]C([C]=[C]C1([C])[C])=O;153.0899:[C]([C]C([C])=O)[C]=C([C])C([C])=O;183.1491:[C]([C]C([C])=O)[C]C([C])([C])[C][C][C]=O 208.14632988 CNP0347534 C13H20O2 57.0693:[C4H8]+H+;79.0527:[C6H9-2H]+;109.0648:[C7H10O-H]+;109.101:[C8H13]+;121.102:[C9H13]+;125.0983:[C8H10O+2H]+H+;153.0899:[C9H12O2]+H+;183.1491:[C11H17O2+H]+H+ UHFFFAOYSA QUHPCHDTFDSTTL 221.5538727667517 57.0693_144.7;79.0527_237.7;109.0648_158.5;109.101_137.8;121.102_203.2;125.0983_158.5;153.0899_689.0;183.1491_172.2 8 39 819 819_CNP0347534 0.846854402175696 0.6950698073423821 InChI=1S/C13H20O2/c1-12(2)7-8-9(12)4-5-13(3)11(15-13)6-10(8)14/h8-9,11H,4-7H2,1-3H3 696.0;1244.0;1144.0;1539.0;696.0;696.0;796.0;796.0 2 57.0693:[C]([C])([C])[C];79.0527:[C]1[C][C]([C])[C]1[C];109.0648:[C]1([C]C([C])([C])[C]1)[C]=O;109.101:[C][C][C]1[C][C]C1([C])[C];121.102:[C]1([C]C([C])([C])[C]1[C])[C][C];125.0983:[C]1([C]C([C])([C])[C]1[C])[C]=O;153.0899:[C]1[C][C][C]C([C][C]2C1([C])O2)=O;183.1491:[C]([C][C][C]([C])[C])C1([C])[C]([C][C]=O)O1 208.14632988 CNP0104239 C13H20O2 57.0693:[C4H8]+H+;79.0527:[C6H9-2H]+;109.0648:[C7H10O-H]+;109.101:[C8H14-H]+;121.102:[C9H14-H]+;125.0983:[C8H12O]+H+;153.0899:[C9H12O2]+H+;183.1491:[C11H17O2+H]+H+ UHFFFAOYSA NETQOOYQUZAJCL 221.53784454294265 57.0693_144.7;79.0527_237.7;109.0648_158.5;109.101_137.8;121.102_203.2;125.0983_158.5;153.0899_689.0;183.1491_172.2 8 39 819 819_CNP0104239 0.8389910138965299 0.6910466846306208 InChI=1S/C13H20O2/c1-3-5-7-11-12(14)8-10(6-4-2)9-13(11)15/h8-9,14-15H,3-7H2,1-2H3 348.0;1784.0;1584.0;1772.0;1672.0;1684.0;1772.0;448.0;1324.0 2 57.0693:[C]([C])[C][C];77.0378:[C]([C])[C][c][c][c];79.0527:[C]([C])[C][c][c][c];91.0546:[C]([C])[C]c([c])[c][c];101.0578:[C]([C])c([c][O])[c][O];109.0648:[C]([C])[C]c([c])[c][c][O];125.0983:[C]([C])[C][c][c]c([c][C])[O];153.0899:[C]([C])[C]c1[c]c([c]c([c]1)[O])[O];183.1491:[C]([C])[C][c][c]c(c([C][C][C])[c][O])[O] 208.14632988 CNP0108782 C13H20O2 57.0693:[C4H9]+;77.0378:[C6H7-2H]+;79.0527:[C6H7]+;91.0546:[C7H8-H]+;101.0578:[C5H6O2+2H]+H+;109.0648:[C7H10O-H]+;125.0983:[C8H11O+H]+H+;153.0899:[C9H11O2+H]+H+;183.1491:[C11H16O2+2H]+H+ UHFFFAOYSA AIEOKRDVEYLFHJ 220.2555647999868 57.0693_144.7;77.0378_137.8;79.0527_237.7;91.0546_313.5;101.0578_234.2;109.0648_158.5;125.0983_158.5;153.0899_689.0;183.1491_172.2 9 39 819 819_CNP0108782 0.813738218579067 0.682874523330091 InChI=1S/C13H20O2/c1-3-4-5-6-7-11-8-12(14)10-13(9-11)15-2/h8-10,14H,3-7H2,1-2H3 348.0;1672.0;1772.0;1584.0;1572.0;448.0;1572.0;1324.0 2 57.0693:[C]([C])[C][C];79.0527:[C]([C])[C]c([c])[c];109.0648:[C]([C])[C][c][c]c([c])[O];109.101:[C]([C])[C][C][C][C][c][c];121.102:[C]([C])[C][C][C][C][c][c][c];125.0983:[C]([C])[C][C][C][c][c][c][O];153.0899:[C]([C])c1[c]c([c]c([c]1)O[C])[O];183.1491:[C]([C])[C][C][C][c][c]c([c][c][O])O[C] 208.14632988 CNP0218693 C13H20O2 57.0693:[C4H9]+;79.0527:[C6H8-H]+;109.0648:[C7H9O]+;109.101:[C8H14-H]+;121.102:[C9H13]+;125.0983:[C8H12O]+H+;153.0899:[C9H11O2+H]+H+;183.1491:[C11H16O2+2H]+H+ UHFFFAOYSA AQGNMKRJQKGKIK 217.6508724645523 57.0693_144.7;79.0527_237.7;109.0648_158.5;109.101_137.8;121.102_203.2;125.0983_158.5;153.0899_689.0;183.1491_172.2 8 39 819 819_CNP0218693 0.8102279230615961 0.6782287413924504 InChI=1S/C13H20O2/c1-2-3-4-5-6-7-11-8-12(14)10-13(15)9-11/h8-10,14-15H,2-7H2,1H3 348.0;1672.0;1772.0;1672.0;1572.0;448.0;1572.0;1572.0 2 57.0693:[C]([C])[C][C];79.0527:[C]([C])[C]c([c])[c];109.0648:[C]([C])[C][c][c]c([c])[O];109.101:[C]([C])[C][C][C][C][c][c];121.102:[C]([C])[C][C][C][C]c([c])[c];125.0983:[C]([C])[C][C][C][c][c][c][O];153.0899:[C]([C])[C]c1[c]c([c]c([c]1)[O])[O];183.1491:[C]([C])[C][C][C][C][c][c]c([c][c][O])[O] 208.14632988 CNP0275449 C13H20O2 57.0693:[C4H9]+;79.0527:[C6H8-H]+;109.0648:[C7H9O]+;109.101:[C8H13]+;121.102:[C9H14-H]+;125.0983:[C8H12O]+H+;153.0899:[C9H11O2+H]+H+;183.1491:[C11H16O2+2H]+H+ UHFFFAOYSA QENPJKGENOZEEJ 216.1701341188361 57.0693_144.7;79.0527_237.7;109.0648_158.5;109.101_137.8;121.102_203.2;125.0983_158.5;153.0899_689.0;183.1491_172.2 8 39 819 819_CNP0275449 0.809086801948371 0.6767844894728139 InChI=1S/C13H20O2/c1-9-7-11(14)8-12(3,4)13(9)6-5-10(2)15-13/h7,10H,5-6,8H2,1-4H3 696.0;1868.0;1060.0;1451.0;696.0;696.0;1044.0;1404.0 2 57.0693:[C]([C])([C])[C];79.0527:[C]([C])[C][C]([C])[C];109.0648:[C]1[C][C]([C])O[C]1[C]=[C];109.101:C([C])(=[C])[C]C([C])([C])[C];121.102:C1([C])=[C][C][C]C([C])([C])[C]1;125.0983:[C]1[C][C]([C])O[C]1C([C])=[C];153.0899:[C]1[C][C]([C])O[C]1C([C])=[C][C]=O;183.1491:[C]1[C][C]([C])O[C]1C([C])([C])[C]C([C])=O 208.14632988 CNP0282323 C13H20O2 57.0693:[C4H8]+H+;79.0527:[C6H9-2H]+;109.0648:[C7H9O]+;109.101:[C8H12]+H+;121.102:[C9H12]+H+;125.0983:[C8H12O]+H+;153.0899:[C9H12O2]+H+;183.1491:[C11H17O2+H]+H+ UHFFFAOYSA AXQMCYYCOKLZPP 215.7098113514343 57.0693_144.7;79.0527_237.7;109.0648_158.5;109.101_137.8;121.102_203.2;125.0983_158.5;153.0899_689.0;183.1491_172.2 8 39 819 819_CNP0282323 0.8186936879989704 0.6699095547773509 InChI=1S/C13H20O2/c1-8(2)11-4-3-9-5-10(6-14)13(11)12(9)7-15/h5-6,8-9,11-13,15H,3-4,7H2,1-2H3 696.0;1308.0;1144.0;1144.0;1856.0;696.0;1044.0;1408.0 2 57.0693:[C]([C])([C])[C];101.0578:[C]([C]=O)[C][C][C][O];109.0648:[C]1([C])[C]=[C][C][C]1[C][O];109.101:[C]([C][C][C])[C][C]([C])[C];121.102:[C]1[C][C][C][C][C]1[C]([C])[C];125.0983:[C][C][C]1[C]=[C][C][C]1[C][O];153.0899:[C][C][C]1[C]=C([C]=O)[C][C]1[C][O];183.1491:[C]([C])[C]([C]([C])[C])[C]([C][C]=O)[C][C][O] 208.14632988 CNP0138974 C13H20O2 57.0693:[C4H8]+H+;101.0578:[C5H6O2+2H]+H+;109.0648:[C7H9O]+;109.101:[C8H14-H]+;121.102:[C9H14-H]+;125.0983:[C8H11O+H]+H+;153.0899:[C9H12O2]+H+;183.1491:[C11H18O2]+H+ UHFFFAOYSA AHRZQDHJIUYION 213.5185807761489 57.0693_144.7;101.0578_234.2;109.0648_158.5;109.101_137.8;121.102_203.2;125.0983_158.5;153.0899_689.0;183.1491_172.2 8 39 819 819_CNP0138974 0.8251610040948596 0.6688337349943427 InChI=1S/C13H20O2/c1-11(2)6-4-5-10-9-14-12(3)7-8-13(10,11)15-12/h5H,4,6-9H2,1-3H3 696.0;1060.0;1404.0;1404.0;1404.0;696.0;1504.0;1404.0 2 57.0693:[C]([C])([C])[C];101.0578:[C][C]C([C])(O[C])[O];109.0648:[C][C][C]([C])O[C][C]=[C];109.101:[C]([C][C][C]([C])[C])=[C][C];121.102:[C]([C])C([C])([C])[C]([C])[C]=[C];125.0983:[C]1[C][C]([C])O[C]1[C]([C])[C];153.0899:[C]([C])=C1[C]OC2([C])[C][C][C]1O2;183.1491:[C]1[C]C2([C])O[C][C]C1(C([C])([C])[C])O2 208.14632988 CNP0156797 C13H20O2 57.0693:[C4H8]+H+;101.0578:[C5H9O2]+;109.0648:[C7H10O-H]+;109.101:[C8H13]+;121.102:[C9H13]+;125.0983:[C8H13O]+;153.0899:[C9H12O2]+H+;183.1491:[C11H17O2+H]+H+ UHFFFAOYSA AKKNWGRLXKHQDH 213.1756874533105 57.0693_144.7;101.0578_234.2;109.0648_158.5;109.101_137.8;121.102_203.2;125.0983_158.5;153.0899_689.0;183.1491_172.2 8 39 819 819_CNP0156797 0.804649512787656 0.6554549505452426 InChI=1S/C13H20O2/c1-9-7-11(14)8-12(3,4)13(9)6-5-10(2)15-13/h5,9H,6-8H2,1-4H3 696.0;1060.0;1516.0;696.0;696.0;796.0;1416.0 2 57.0693:[C]([C])([C])[C];109.0648:[C]1[C]=C([C])O[C]1[C][C];109.101:[C]([C]=[C][C])[C][C]([C])[C];121.102:[C]([C]=[C][C])[C]C([C])([C])[C];125.0983:[C]1[C]=C([C])O[C]1[C]([C])[C];153.0899:[C]1[C]=C([C])O[C]1[C]([C])[C][C]=O;183.1491:[C]1([C])[C]C([C]C([C])([C])[C]1O[C][C])=O 208.14632988 CNP0003420 C13H20O2 57.0693:[C4H8]+H+;109.0648:[C7H10O-H]+;109.101:[C8H12]+H+;121.102:[C9H14-H]+;125.0983:[C8H12O]+H+;153.0899:[C9H12O2]+H+;183.1491:[C11H17O2+H]+H+ UHFFFAOYSA VPOZXWNCEHPJQK 208.91150126920496 57.0693_144.7;109.0648_158.5;109.101_137.8;121.102_203.2;125.0983_158.5;153.0899_689.0;183.1491_172.2 7 39 819 819_CNP0003420 0.8074820329459561 0.6518090886565586 InChI=1S/C13H20O2/c1-9(2)11-7-8-13(4,15-11)12-6-5-10(3)14-12/h5-6,9,11H,7-8H2,1-4H3 708.0;1224.0;2275.0;1703.0;2132.0;708.0;708.0;1268.0 2 57.0693:[C]([C])([C])[C];101.0578:[c]([C])o[c][C]([C])[O];109.0648:[c]1[c]c([C])oc1[C][C];109.101:[C]([C][C][C]([C])[C])[C][C];121.102:[C]([C][C][C]([C])[C])[C]([C])[c];125.0983:[C]1[C][C]([C][C])OC1([C])[c];153.0899:[c]1[c]c([C])oc1C([C])([C][C])[O];183.1491:[C]1[C][C]([C]([C])[C])OC1([C])[c]o[c][C] 208.14632988 CNP0359289 C13H20O2 57.0693:[C4H8]+H+;101.0578:[C5H6O2+2H]+H+;109.0648:[C7H8O]+H+;109.101:[C8H15-2H]+;121.102:[C9H15-2H]+;125.0983:[C8H12O]+H+;153.0899:[C9H12O2]+H+;183.1491:[C11H18O2]+H+ UHFFFAOYSA OTCYDBRXABTHJM 207.74946491575065 57.0693_144.7;101.0578_234.2;109.0648_158.5;109.101_137.8;121.102_203.2;125.0983_158.5;153.0899_689.0;183.1491_172.2 8 39 819 819_CNP0359289 0.7895008170718643 0.642166299378794 InChI=1S/C13H20O2/c1-2-3-4-5-6-11-15-13-9-7-12(14)8-10-13/h7-10,14H,2-6,11H2,1H3 348.0;720.0;920.0;1224.0;1572.0;448.0;1572.0 2 57.0693:[C]([C])[C][C];77.0378:[c]1[c][c][c][c][c]1;79.0527:[c]1[c][c][c][c][c]1;109.0648:[C]([C])[C]Oc([c])[c][c];125.0983:[C]([C])[C][C][C][C]O[c][c];153.0899:[C]([C])[C]Oc1[c][c]c([c][c]1)[O];183.1491:[C]([C])[C][C][C][C][C]O[c][c][c][c][O] 208.14632988 CNP0305639 C13H20O2 57.0693:[C4H9]+;77.0378:[C6H4]+H+;79.0527:[C6H4+2H]+H+;109.0648:[C7H9O]+;125.0983:[C8H13O]+;153.0899:[C9H11O2+H]+H+;183.1491:[C11H18O2]+H+ UHFFFAOYSA HZBABTUFXQLADL 204.6760430386794 57.0693_144.7;77.0378_137.8;79.0527_237.7;109.0648_158.5;125.0983_158.5;153.0899_689.0;183.1491_172.2 7 39 819 819_CNP0305639 0.7891727521973217 0.639469578444337 InChI=1S/C13H20O2/c1-4-15-12(14)8-11-9-5-6-10(7-9)13(11,2)3/h8-10H,4-7H2,1-3H3 1144.0;1408.0;1144.0;696.0;1244.0;1439.0;1044.0;796.0 2 57.0693:[C]([C])[C][C];79.0527:[C]1[C][C]([C][C]1)[C];91.0546:[C]1[C][C]([C][C]1)[C]=[C];109.101:[C]1[C][C][C][C]1[C]([C])[C];121.102:[C]1[C][C]2[C][C]1[C]([C])C2=[C];125.0983:[C]([C])O[C][C]=[C][C]([C])[C];153.0899:[C]([C])OC([C]=[C][C]([C][C])[C])=O;183.1491:[C]([C])OC([C]=[C]C([C])([C])[C][C][C])=O 208.14632988 CNP0048639 C13H20O2 57.0693:[C4H7+H]+H+;79.0527:[C6H8-H]+;91.0546:[C7H9-2H]+;109.101:[C8H14-H]+;121.102:[C9H12]+H+;125.0983:[C8H12O]+H+;153.0899:[C9H13O2]+;183.1491:[C11H17O2+H]+H+ UHFFFAOYSA MVNDEFFCMFRXKC 203.8165239848484 57.0693_144.7;79.0527_237.7;91.0546_313.5;109.101_137.8;121.102_203.2;125.0983_158.5;153.0899_689.0;183.1491_172.2 8 39 819 819_CNP0048639 0.7921478604626951 0.6340710281396046 InChI=1S/C13H20O2/c1-8(2)11-5-4-9(3)13(15)7-10(14)6-12(11)13/h6,8-9,11,15H,4-5,7H2,1-3H3 696.0;1592.0;1508.0;1144.0;1492.0;696.0;1044.0;1044.0 2 57.0693:[C]([C])([C])[C];79.0527:[C]([C])([C])[C][C]=[C];101.0578:[C]([C])[C]([C][C]=O)[O];109.0648:[C]([C])([C])[C][C]=[C][C]=O;109.101:[C]([C])[C]([C]([C])[C])[C]=[C];125.0983:[C]1[C][C]([C])[C](C(=[C])[C]1)[O];153.0899:[C][C][C]([C])C1([C]C([C]=[C]1)=O)[O];183.1491:[C]1[C][C]([C])C([C][C]=O)([C][C]1[C][C])[O] 208.14632988 CNP0184417 C13H20O2 57.0693:[C4H8]+H+;79.0527:[C6H9-2H]+;101.0578:[C5H7O2+H]+H+;109.0648:[C7H9O]+;109.101:[C8H13]+;125.0983:[C8H11O+H]+H+;153.0899:[C9H12O2]+H+;183.1491:[C11H16O2+2H]+H+ UHFFFAOYSA LSRLIQNNCDCOJG 202.0958576783375 57.0693_144.7;79.0527_237.7;101.0578_234.2;109.0648_158.5;109.101_137.8;125.0983_158.5;153.0899_689.0;183.1491_172.2 8 39 819 819_CNP0184417 0.8009319506023611 0.6318301580967263 InChI=1S/C13H20O2/c1-9(2)12-5-6-13(4,15-12)11-7-10(3)14-8-11/h7-9,12H,5-6H2,1-4H3 708.0;2032.0;1455.0;2144.0;1572.0;708.0;708.0;1268.0 2 57.0693:[C]([C])([C])[C];79.0527:[C]([C])[C]([C])[c][c];109.0648:c1([C])[c]c([c]o1)[C][C];109.101:[C]([C][C][C]([C])[C])[C][C];121.102:[C]([C][C][C]([C])[C])[C]([C])[c];125.0983:[C]1[C][C]([C][C])OC1([C])[c];153.0899:[C]([C])C([C])(c1[c]c([C])o[c]1)[O];183.1491:[C]1[C][C]([C]([C])[C])OC1([C])c([c])[c]o 208.14632988 CNP0174253 C13H20O2 57.0693:[C4H8]+H+;79.0527:[C6H8-H]+;109.0648:[C7H8O]+H+;109.101:[C8H15-2H]+;121.102:[C9H15-2H]+;125.0983:[C8H12O]+H+;153.0899:[C9H12O2]+H+;183.1491:[C11H17O2+H]+H+ UHFFFAOYSA YMGVCVXPMGCDBS 201.38163082809024 57.0693_144.7;79.0527_237.7;109.0648_158.5;109.101_137.8;121.102_203.2;125.0983_158.5;153.0899_689.0;183.1491_172.2 8 39 819 819_CNP0174253 0.7789743344948213 0.630564421162215 InChI=1S/C13H20O2/c1-9(2)12(6-5-11(4)14)13-7-10(3)8-15-13/h7-9,12H,5-6H2,1-4H3 696.0;1903.0;1324.0;1803.0;896.0;896.0;696.0;1291.0 2 57.0693:[C]([C])([C])[C];79.0527:[C]([C])([C])[C][c][c];109.0648:c1([C])[c]c([C][C])o[c]1;109.101:[C]([C][C][C])[C][C]([C])[C];121.102:[C]([C])([C])[C]([C])[c][c][c][C];125.0983:[C]([C])[C]c1[c]c([C])[c]o1;153.0899:[C]([C]C([C])=O)[C]c1[c][c][c]o1;183.1491:[C]([C]C([C])=O)[C]([C]([C])[C])c([c])o[c] 208.14632988 CNP0173706 C13H20O2 57.0693:[C4H8]+H+;79.0527:[C6H9-2H]+;109.0648:[C7H8O]+H+;109.101:[C8H15-2H]+;121.102:[C9H14-H]+;125.0983:[C8H10O+2H]+H+;153.0899:[C9H10O2+2H]+H+;183.1491:[C11H17O2+H]+H+ UHFFFAOYSA NCBKUTILUODENZ 200.9782056911214 57.0693_144.7;79.0527_237.7;109.0648_158.5;109.101_137.8;121.102_203.2;125.0983_158.5;153.0899_689.0;183.1491_172.2 8 39 819 819_CNP0173706 0.7838545512450125 0.614650716987549 InChI=1S/C13H20O2/c1-10(2)6-5-7-12(14)9-13(15)8-11(3)4/h9-11,15H,6,8H2,1-4H3 348.0;908.0;1680.0;1291.0;448.0;348.0;1555.0 2 57.0693:[C]([C])([C])[C];79.0527:[C]([C])([C])[C][C]=[C];91.0546:[C](C#C[C])[C]([C])[C];109.0648:[C](C#C[C]=O)[C]([C])[C];109.101:[C](C#C[C][C])[C]([C])[C];125.0983:[C]([C])([C])[C]C(=[C][C][C])[O];153.0899:C(#[C])C([C]=C([C][C]([C])[C])[O])=O 208.14632988 CNP0340986 C13H20O2 57.0693:[C4H9]+;79.0527:[C6H9-2H]+;91.0546:[C7H9-2H]+;109.0648:[C7H9O]+;109.101:[C8H10+2H]+H+;125.0983:[C8H11O+H]+H+;153.0899:[C9H11O2+H]+H+ UHFFFAOYSA KVXQNMRFYGZVPU 195.90607094392337 57.0693_144.7;79.0527_237.7;91.0546_313.5;109.0648_158.5;109.101_137.8;125.0983_158.5;153.0899_689.0 7 39 819 819_CNP0340986 0.770935806212599 0.6096467074846396 InChI=1S/C13H20O2/c1-12(5-4-11(14)15-3)8-6-9-10(7-8)13(9,12)2/h8-10H,4-7H2,1-3H3 1144.0;1244.0;1044.0;1144.0;348.0;1144.0;1492.0;896.0 2 57.0693:[C]([C])[C][C];77.0378:[C]1[C][C]2[C]([C]1)[C]2;79.0527:[C]1[C][C]2[C]([C]1)[C]2;101.0578:[C]([C]C(=O)O[C])[C];109.101:[C]12[C][C]3[C]([C]1)C3([C])[C]2;121.102:[C]12[C][C]3[C]([C]1)C3([C])[C]2[C];153.0899:[C]([C]C(=O)O[C])C([C])([C])[C][C];183.1491:[C]([C]C(=O)O[C])[C]([C])C1([C])[C]([C])[C]1 208.14632988 CNP0171293 C13H20O2 57.0693:[C4H7+H]+H+;77.0378:[C6H7-2H]+;79.0527:[C6H7]+;101.0578:[C5H7O2+H]+H+;109.101:[C8H10+2H]+H+;121.102:[C9H13]+;153.0899:[C9H14O2-H]+;183.1491:[C11H17O2+H]+H+ UHFFFAOYSA IAFZDECXSSLOPI 194.3111556309052 57.0693_144.7;77.0378_137.8;79.0527_237.7;101.0578_234.2;109.101_137.8;121.102_203.2;153.0899_689.0;183.1491_172.2 8 39 819 819_CNP0171293 0.7961678180636199 0.6084547753556415 InChI=1S/C13H20O2/c1-10(14)6-9-13-11(2,3)7-5-8-12(13,4)15-13/h6,9H,5,7-8H2,1-4H3 696.0;1156.0;1268.0;696.0;696.0;1044.0 2 57.0693:[C]([C])([C])[C];109.0648:[C]([C])C1([C])[C]([C]=[C])O1;121.102:[C]1[C][C][C]([C])[C]C1([C])[C];125.0983:[C]1[C][C]C2([C])[C]([C]1[C])O2;153.0899:[C]([C])C1([C])[C]([C]=[C]C([C])=O)O1;183.1491:[C]([C][C])C([C])([C])[C]([C]=[C]C([C])=O)[O] 208.14632988 CNP0197012 C13H20O2 57.0693:[C4H8]+H+;109.0648:[C7H9O]+;121.102:[C9H15-2H]+;125.0983:[C8H12O]+H+;153.0899:[C9H12O2]+H+;183.1491:[C11H17O2+H]+H+ UHFFFAOYSA ZTJZJYUGOJYHCU 193.9312541132298 57.0693_144.7;109.0648_158.5;121.102_203.2;125.0983_158.5;153.0899_689.0;183.1491_172.2 6 39 819 819_CNP0197012 0.7713961296075902 0.5948309182982344 InChI=1S/C13H20O2/c1-13(2)10-4-3-9(7-10)11(13)8-12-14-5-6-15-12/h8-10,12H,3-7H2,1-2H3 1492.0;1408.0;1492.0;696.0;1244.0;1416.0;1392.0;796.0 2 57.0693:[C]([C])([C])[C];79.0527:[C]1[C][C]([C][C]1)[C];91.0546:[C]1[C][C]([C][C]1)[C]=[C];109.101:[C]1[C][C][C][C]1[C]([C])[C];121.102:[C]1[C][C]2[C][C]1[C]([C])C2=[C];125.0983:[C]([C])O[C][C]=[C][C]([C])[C];153.0899:[C]1[C]O[C]([C]=C([C])[C]([C])[C])O1;183.1491:[C]([C])([C])C([C])([C])[C]=[C][C](O[C])O[C] 208.14632988 CNP0068469 C13H20O2 57.0693:[C4H7+H]+H+;79.0527:[C6H8-H]+;91.0546:[C7H9-2H]+;109.101:[C8H14-H]+;121.102:[C9H12]+H+;125.0983:[C8H12O]+H+;153.0899:[C9H13O2]+;183.1491:[C11H17O2+H]+H+ UHFFFAOYSA YUBWRTQDLRVKLJ 189.5889565555222 57.0693_144.7;79.0527_237.7;91.0546_313.5;109.101_137.8;121.102_203.2;125.0983_158.5;153.0899_689.0;183.1491_172.2 8 39 819 819_CNP0068469 0.76349169250597 0.587273365080055 InChI=1S/C13H20O2/c14-12-9-4-3-6-11(12)13(15)7-2-1-5-10(13)8-9/h9-11,15H,1-8H2 696.0;1156.0;1492.0;1392.0;696.0;796.0;1492.0 2 57.0693:[C]([C][C])[C];79.0527:[C]1[C][C][C][C][C]1;109.0648:[C]1[C][C][C]C([C]1[C])=O;109.101:[C]([C][C])[C][C][C][C][C];125.0983:[C]([C])[C]C([C][C])([C][C])[O];153.0899:[C]1[C][C][C]2C([C]1[C][C][C]2[O])=O;183.1491:[C]([C])[C]([C])C([C][C])([C]([C][C])[C]=O)[O] 208.14632988 CNP0362463 C13H20O2 57.0693:[C4H8]+H+;79.0527:[C6H8-H]+;109.0648:[C7H10O-H]+;109.101:[C8H14-H]+;125.0983:[C8H13O]+;153.0899:[C9H12O2]+H+;183.1491:[C11H17O2+H]+H+ UHFFFAOYSA PDLKQXJZJXLNBA 187.1801567022014 57.0693_144.7;79.0527_237.7;109.0648_158.5;109.101_137.8;125.0983_158.5;153.0899_689.0;183.1491_172.2 7 39 819 819_CNP0362463 0.7896743220807358 0.5803570683838235 InChI=1S/C13H20O2/c1-5-15-11(14)9-8-13(4)7-6-10(9)12(13,2)3/h8,10H,5-7H2,1-4H3 1144.0;1856.0;1144.0;696.0;1244.0;1044.0;796.0 2 57.0693:[C]([C])[C][C];79.0527:[C]([C][C])[C]([C])[C];91.0546:[C]1[C][C][C]=[C][C]1[C];109.101:[C]1[C][C]C([C])([C])[C]1[C];121.102:[C]1[C][C]2[C]=[C]C1([C])[C]2[C];153.0899:[C]([C])OC([C]=[C][C]([C])[C][C])=O;183.1491:[C]([C])OC(C(=[C])[C]([C][C])[C]([C])[C])=O 208.14632988 CNP0352084 C13H20O2 57.0693:[C4H7+H]+H+;79.0527:[C6H9-2H]+;91.0546:[C7H9-2H]+;109.101:[C8H14-H]+;121.102:[C9H12]+H+;153.0899:[C9H13O2]+;183.1491:[C11H17O2+H]+H+ UHFFFAOYSA NHDHCHLKPRUOLN 184.97574292085605 57.0693_144.7;79.0527_237.7;91.0546_313.5;109.101_137.8;121.102_203.2;153.0899_689.0;183.1491_172.2 7 39 819 819_CNP0352084 0.763689445618815 0.5709359669450828 InChI=1S/C13H20O2/c1-8-10-7-9-5-4-6-12(8,2)11(9)13(10,14)15-3/h9-11,14H,1,4-7H2,2-3H3 1144.0;1492.0;696.0;1392.0;1392.0;1144.0;1392.0 2 57.0693:[C]([C])[C][C];79.0527:[C](=[C])[C][C][C][C];101.0578:[C]([C])[C][C]([O])O[C];109.101:[C]([C])[C]([C])C(=[C])[C][C];121.102:[C]([C])C([C])([C]=[C])[C][C][C];153.0899:C1(=[C])[C]2[C][C][C]([C]1)C2([O])O[C];183.1491:[C]1[C][C][C]([C])[C]2[C]1[C][C]C2([O])O[C] 208.14632988 CNP0095832 C13H20O2 57.0693:[C4H7+H]+H+;79.0527:[C6H8-H]+;101.0578:[C5H8O2]+H+;109.101:[C8H12]+H+;121.102:[C9H13]+;153.0899:[C9H11O2+H]+H+;183.1491:[C11H18O2]+H+ UHFFFAOYSA KVDNDRKELNLBLO 181.9729790489232 57.0693_144.7;79.0527_237.7;101.0578_234.2;109.101_137.8;121.102_203.2;153.0899_689.0;183.1491_172.2 7 39 819 819_CNP0095832 0.7501789368589216 0.5708793729674883 InChI=1S/C13H20O2/c1-11(2)6-5-7-12(3)8(11)9(14)13(4)10(12)15-13/h8,10H,5-7H2,1-4H3 696.0;1144.0;1044.0;696.0;1416.0;1044.0 2 57.0693:[C]([C])([C])[C];109.0648:C1([C][C]([C])[C][C]1[C])=O;109.101:[C]1[C][C][C]([C])[C][C]1[C];125.0983:[C]([C][C])C([C])([C])[C][C]=O;153.0899:[C]([C])C1([C])[C]C(C2([C])[C]1O2)=O;183.1491:[C]([C][C])C([C])([C])[C]C(C1([C])[C]O1)=O 208.14632988 CNP0343774 C13H20O2 57.0693:[C4H8]+H+;109.0648:[C7H8O]+H+;109.101:[C8H13]+;125.0983:[C8H13O]+;153.0899:[C9H12O2]+H+;183.1491:[C11H17O2+H]+H+ UHFFFAOYSA ZXSSUMLXDZDERL 181.95494099335244 57.0693_144.7;109.0648_158.5;109.101_137.8;125.0983_158.5;153.0899_689.0;183.1491_172.2 6 39 819 819_CNP0343774 0.7602017767551484 0.564298981054363 InChI=1S/C13H20O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h5-6,9,12H,7-8H2,1-4H3 696.0;1244.0;1244.0;696.0;696.0;796.0;1044.0 2 57.0693:[C]([C])([C])[C];79.0527:[C](=[C])[C][C]([C])[C];109.0648:[C](=[C]C([C])=O)[C][C][C];109.101:[C](=[C])[C]([C][C])[C]([C])[C];121.102:[C](=[C])[C]([C]([C])[C])[C]([C])[C];125.0983:[C](=[C]C([C])=O)[C][C]([C])[C];153.0899:[C](=[C]C([C])=O)[C][C]([C])[C][C]=O 208.14632988 CNP0133015 C13H20O2 57.0693:[C4H8]+H+;79.0527:[C6H9-2H]+;109.0648:[C7H10O-H]+;109.101:[C8H13]+;121.102:[C9H15-2H]+;125.0983:[C8H12O]+H+;153.0899:[C9H12O2]+H+ UHFFFAOYSA LFINYQLDKKVZCA 179.85758929531863 57.0693_144.7;79.0527_237.7;109.0648_158.5;109.101_137.8;121.102_203.2;125.0983_158.5;153.0899_689.0 7 39 819 819_CNP0133015 0.766213042709497 0.5569562326325727 InChI=1S/C13H20O2/c1-10(2)6-5-9(14)12(4)11(3)7-8-13(10,12)15-11/h5-8H2,1-4H3 696.0;1404.0;1392.0;696.0;796.0;1504.0 2 57.0693:[C]([C])([C])[C];109.0648:[C]1[C]C2([C])[C]([C])[C]1O2;109.101:[C]([C])C([C])([C])[C][C][C];125.0983:[C]1[C][C]([C])O[C]1[C]([C])[C];153.0899:[C]1[C]C2([C])C([C])(C([C])=O)[C]1O2;183.1491:[C]([C]C([C]([C])C([C])([C])[O])=O)[C]([C])[C] 208.14632988 CNP0340681 C13H20O2 57.0693:[C4H8]+H+;109.0648:[C7H10O-H]+;109.101:[C8H14-H]+;125.0983:[C8H13O]+;153.0899:[C9H12O2]+H+;183.1491:[C11H18O2]+H+ UHFFFAOYSA ISABMWNDKIGJCM 177.51725363233788 57.0693_144.7;109.0648_158.5;109.101_137.8;125.0983_158.5;153.0899_689.0;183.1491_172.2 6 39 819 819_CNP0340681 0.7531339999136688 0.5532958726404549 InChI=1S/C13H20O2/c1-9-7-13(3,4)8-11(12(9)15)6-5-10(2)14/h5-6,9,11H,7-8H2,1-4H3 696.0;1539.0;1291.0;696.0;696.0;1044.0;1044.0 2 57.0693:[C]([C])([C])[C];79.0527:[C](=[C][C][C])[C][C];109.0648:[C](=[C])[C]C([C]([C])[C])=O;109.101:[C](=[C])[C][C]C([C])([C])[C];121.102:[C]1([C])[C]C([C])([C])[C][C][C]1;125.0983:[C]1[C]C([C])([C])[C][C]C1=O;153.0899:[C](=[C]C([C])=O)[C]([C])C([C][C])=O 208.14632988 CNP0278462 C13H20O2 57.0693:[C4H8]+H+;79.0527:[C6H8-H]+;109.0648:[C7H9O]+;109.101:[C8H13]+;121.102:[C9H15-2H]+;125.0983:[C8H12O]+H+;153.0899:[C9H12O2]+H+ UHFFFAOYSA JWDKMWGLQKDKBL 176.35059633498594 57.0693_144.7;79.0527_237.7;109.0648_158.5;109.101_137.8;121.102_203.2;125.0983_158.5;153.0899_689.0 7 39 819 819_CNP0278462 0.7575053556585747 0.5514066044345141 InChI=1S/C13H20O2/c14-11-9-4-3-5-10(11)13-7-2-1-6-12(13,8-9)15-13/h9-11,14H,1-8H2 696.0;1156.0;1404.0;1404.0;696.0;796.0 2 57.0693:[C]([C][C])[C];79.0527:[C]1[C][C][C][C][C]1;109.0648:[C]1[C][C]C2([C])[C]([C]1)O2;125.0983:[C]1[C][C][C]([C]([C]1)[O])[C][C];153.0899:[C]1[C][C][C]2[C]([C]1[C][C]3[C]2O3)[O];183.1491:[C]([C])[C][C]([C]1[C][C][C][C]([C])[C]1[O])[O] 208.14632988 CNP0370971 C13H20O2 57.0693:[C4H8]+H+;79.0527:[C6H8-H]+;109.0648:[C7H10O-H]+;125.0983:[C8H12O]+H+;153.0899:[C9H12O2]+H+;183.1491:[C11H18O2]+H+ UHFFFAOYSA OCNPBDJCVJYMKL 175.74843465038052 57.0693_144.7;79.0527_237.7;109.0648_158.5;125.0983_158.5;153.0899_689.0;183.1491_172.2 6 39 819 819_CNP0370971 0.7381899328174115 0.5416655066341344 InChI=1S/C13H20O2/c1-8(2)11-5-4-9(3)12-6-10(14)7-13(11,12)15/h6,8-9,11,15H,4-5,7H2,1-3H3 696.0;1592.0;1508.0;1144.0;696.0;1044.0 2 57.0693:[C][C][C][C];79.0527:[C][C][C]([C])[C]=[C];109.0648:[C][C][C]([C])[C]=[C][C]=O;125.0983:[C]1[C][C]([C])C(=[C])[C]([C]1)[O];153.0899:[C]([C])([C])[C]C1([C]C([C]=[C]1)=O)[O];183.1491:[C]1[C][C]([C])[C]C([C][C]=O)([C]1[C][C])[O] 208.14632988 CNP0365023 C13H20O2 57.0693:[C4H8]+H+;79.0527:[C6H9-2H]+;109.0648:[C7H9O]+;125.0983:[C8H11O+H]+H+;153.0899:[C9H12O2]+H+;183.1491:[C11H16O2+2H]+H+ UHFFFAOYSA XGWAKSLJEAVSMI 172.64367914613936 57.0693_144.7;79.0527_237.7;109.0648_158.5;125.0983_158.5;153.0899_689.0;183.1491_172.2 6 39 819 819_CNP0365023 0.7462321258430682 0.5402611296769602 InChI=1S/C13H20O2/c1-10(2)13(8-6-12(4)15)7-5-11(3)9-14/h5-6,8-10,13H,7H2,1-4H3 696.0;1160.0;348.0;896.0;796.0;796.0 2 57.0693:[C]([C])([C])[C];109.0648:[C](=[C]C([C])=O)[C][C][C];109.101:[C]([C]=[C][C])[C][C]([C])[C];121.102:[C]([C]=[C][C])[C]([C])[C]([C])[C];125.0983:[C](=[C]C([C])=O)[C][C]([C])[C];153.0899:[C]([C]=[C][C]=O)[C][C]=[C]C([C])=O 208.14632988 CNP0358295 C13H20O2 57.0693:[C4H8]+H+;109.0648:[C7H10O-H]+;109.101:[C8H14-H]+;121.102:[C9H15-2H]+;125.0983:[C8H13O]+;153.0899:[C9H10O2+2H]+H+ UHFFFAOYSA FPHKZXINTNYLBB 172.19606562483315 57.0693_144.7;109.0648_158.5;109.101_137.8;121.102_203.2;125.0983_158.5;153.0899_689.0 6 39 819 819_CNP0358295 0.7327451013940667 0.5336693668523954 InChI=1S/C9H16N6/c1-2-8-9(13-6(10)12-8)4-3-5-15(9)7(11)14-8/h2-5H2,1H3,(H2,11,14)(H3,10,12,13) 1263.0;710.0;1158.0;958.0;1406.0 2 70.0642:[C]([C][C])[C][N];109.0648:[C]([C])[C]1[C][N]C(=[N])[N]1;125.0983:[C]1[C][C]N2C(=[N])[N][C][C]12;153.0899:[C]1[C][C]N2C(=[N])[N][C](C12[N])[N];183.1491:[C]([C])C1(C2([C][C][C]N2C(=[N])[N]1)[N])[N] 208.143644512 CNP0434770 C9H16N6 70.0642:[C4H7N]+H+;109.0648:[C5H8N3-H]+;125.0983:[C6H8N3+2H]+H+;153.0899:[C6H10N5]+H+;183.1491:[C8H15N5+H]+H+ UHFFFAOYSA UXVCMBXACNBHPH 170.0950897049094 70.0642_378.9;109.0648_158.5;125.0983_158.5;153.0899_689.0;183.1491_172.2 5 39 819 819_CNP0434770 0.7918718201220479 1.0 InChI=1S/C13H13N3O2/c17-12-7-15-13(18)11(16-12)5-8-6-14-10-4-2-1-3-9(8)10/h1-4,6,11,14H,5,7H2,(H,15,18)(H,16,17) 1225.0;2343.0;1773.0;1935.0;1573.0;1772.0;348.0;348.0;348.0;448.0;2342.0;1936.0 2 77.0371:[c]1[c][c][c][c][c]1;79.0231:[c]([C][C][C][O])[c];91.0545:[c]1[c][c]c([c])[c][c]1;94.0293:[c]([C][C]C(=[N])[O])[c];103.0548:[c]1[c][c]c([c][C])[c][c]1;120.0805:[c]([c])c1c([c])c([C])[c]n1;128.05:[C]1([C])C(=N[C]C(=N1)[O])[O];130.0654:[c]1[c][c]c2c([C])[c]nc2[c]1;131.069:[c]1[c][c]c2c([C])[c]nc2[c]1;132.0825:[c]1[c][c]c2c([C])[c]nc2[c]1;136.0759:c1([C][C][C][O])[c]n[c]c1[c];170.0614:[c]1[c][c]c(c([C][C]C(=[N])[O])[c])[c][c]1 243.100776656 CNP0362548 C13H13N3O2 77.0371:[C6H4]+H+;79.0231:[C5H5O-2H]+;91.0545:[C7H4+2H]+H+;94.0293:[C5H5NO-H]+;103.0548:[C8H6]+H+;120.0805:[C8H7N+2H]+H+;128.05:[C5H7N2O2]+H+;130.0654:[C9H8N]+;131.069:[C9H8N]+H+;132.0825:[C9H8N+H]+H+;136.0759:[C8H7NO+2H]+H+;170.0614:[C11H9NO-H]+ UHFFFAOYSA IFQZEERDQXQTLJ 134.8371029396619 77.0371_10.7;79.0231_10.2;91.0545_16.8;94.0293_11.0;103.0548_82.8;120.0805_16.8;128.05_11.9;130.0654_999.0;131.069_80.4;132.0825_11.0;136.0759_16.8;170.0614_14.4 12 12 309 309_CNP0362548 1.0 0.781204538833282 InChI=1S/C13H13N3O2/c1-7(11-12(17)16-13(14)18-11)9-6-15-10-5-3-2-4-8(9)10/h2-7,11,15H,1H3,(H2,14,16,17) 1225.0;1773.0;2077.0;1213.0;1672.0;348.0;696.0;796.0;896.0;2032.0;1421.0 2 77.0371:[c]1[c][c][c][c][c]1;91.0545:[c]1[c][c]c([c])[c][c]1;94.0293:[C]([C])([c])[C]O[C]=[N];103.0548:[C]([C])[C](C(=[N])[O])[O];120.0805:[c]([c])c1[c]c([c]n1)[C][C];128.05:[C]([C])[C]1C(=NC(=[N])O1)[O];130.0654:[c]1[c][c]c2c([c]nc2[c]1)[C];131.069:[c]1[c][c]c2c([c]nc2[c]1)[C];132.0825:[c]1[c][c]c2c([c]nc2[c]1)[C];136.0759:[C]([C])(c1[c]n[c]c1[c])[C][O];170.0614:[c]1[c][c]c2c([c]nc2[c]1)[C][C][C][O] 243.100776656 CNP0082118 C13H13N3O2 77.0371:[C6H4]+H+;91.0545:[C7H4+2H]+H+;94.0293:[C5H6NO-2H]+;103.0548:[C4H6NO2+2H]+H+;120.0805:[C8H8N+H]+H+;128.05:[C5H7N2O2]+H+;130.0654:[C9H7N]+H+;131.069:[C9H7N+H]+H+;132.0825:[C9H7N+2H]+H+;136.0759:[C8H8NO+H]+H+;170.0614:[C11H9NO-H]+ UHFFFAOYSA JMQXZRUQJGJVSC 105.33535681959434 77.0371_10.7;91.0545_16.8;94.0293_11.0;103.0548_82.8;120.0805_16.8;128.05_11.9;130.0654_999.0;131.069_80.4;132.0825_11.0;136.0759_16.8;170.0614_14.4 11 12 309 309_CNP0082118 0.7664052545786083 0.711960351306246 InChI=1S/C13H13N3O2/c1-8-2-3-10-9(6-8)11-12(15-10)13(18)16(4-5-17)7-14-11/h2-3,6-7,15,17H,4-5H2,1H3 1673.0;2285.0;1225.0;2034.0;2142.0;753.0;653.0;753.0;958.0 2 77.0371:[c]1[c][c][c][c][c]1;79.0231:[c]1[c]c([c]n1)[n];91.0545:[c]1[c]c([C])[c][c][c]1;94.0293:[c]1[c][c]c(c=O)n1;103.0548:c([C])([c])[c]c([c][c])[c];128.05:[c]1[c]c([C])[c]c2c1n[c][c]2;130.0654:[c]1[c]c([C])[c]c2c1n[c][c]2;131.069:[c]1[c]c([C])[c]c2c1n[c][c]2;170.0614:[c]1[c]c([C])[c]c2c1n[c]c2n[c][n] 243.100776656 CNP0296088 C13H13N3O2 77.0371:[C6H3+H]+H+;79.0231:[C4HN2+H]+H+;91.0545:[C7H6]+H+;94.0293:[C5HNO+2H]+H+;103.0548:[C8H6]+H+;128.05:[C9H7N-H]+;130.0654:[C9H7N]+H+;131.069:[C9H7N+H]+H+;170.0614:[C10H8N3]+ UHFFFAOYSA CHRAWEFLKTTWJI 95.99867117803814 77.0371_10.7;79.0231_10.2;91.0545_16.8;94.0293_11.0;103.0548_82.8;128.05_11.9;130.0654_999.0;131.069_80.4;170.0614_14.4 9 12 309 309_CNP0296088 0.7178164825797233 0.6055678684191057 InChI=1S/C10H17N3O2S/c11-8(14)4-2-1-3-7-9-6(5-16-7)12-10(15)13-9/h6-7,9H,1-5H2,(H2,11,14)(H2,12,13,15) 1080.0;1068.0;908.0;1058.0;1158.0;448.0 2 79.0231:[C]1([C])[C][N][C]=N1;103.0548:[C]([C][C][C][S])[C];128.05:[C]12[C]S[C][C]1[N][C]=N2;130.0654:[C]([C])[C]1[C]([C][C]S1)[N];131.069:[C]([C])[C]1[C]([C][C]S1)[N];170.0614:[C]([C])[C]1[C]2[C]([C]S1)N=C([N]2)[O] 243.104147784 CNP0318325 C10H17N3O2S 79.0231:[C4H4N2-H]+;103.0548:[C5H9S+H]+H+;128.05:[C5H5N2S+2H]+H+;130.0654:[C6H10NS+H]+H+;131.069:[C6H10NS+2H]+H+;170.0614:[C7H11N2OS-H]+ UHFFFAOYSA XFLVBMBRLSCJAI 81.65301701097859 79.0231_10.2;103.0548_82.8;128.05_11.9;130.0654_999.0;131.069_80.4;170.0614_14.4 6 12 309 309_CNP0318325 0.6331570484535773 0.5469183086403115 InChI=1S/C13H13N3O2/c1-2-10-11(18-7-17-10)5-8(1)12-13-9(3-4-14-12)15-6-16-13/h1-2,5-6,12,14H,3-4,7H2,(H,15,16) 1168.0;796.0;1573.0;1001.0;1616.0;1516.0;1416.0;1416.0;1324.0;1373.0 2 77.0371:[c]1[c][c][c][c][c]1;79.0231:c1([C])[c]n[c]n1;91.0545:[c]1[c]c([c][c][c]1)[C];94.0293:c1([c]n[c]n1)[C][N];120.0805:[c]1[c]c([c][c][c]1)[C][N][C];130.0654:[c]1[c]c([c][c][c]1)[C][N][C][C];131.069:[c]1[c]c([c][c][c]1)[C][N][C][C];132.0825:[c]1[c]c([c][c][c]1)[C][N][C][C];136.0759:[C]1[C]c2c([C]([c])[N]1)n[c]n2;170.0614:[c]1[c]c([c][c][c]1)[C](c2[c]n[c]n2)[N] 243.100776656 CNP0392674 C13H13N3O2 77.0371:[C6H3+H]+H+;79.0231:[C4H4N2-H]+;91.0545:[C7H4+2H]+H+;94.0293:[C4H4N3]+;120.0805:[C8H7N+2H]+H+;130.0654:[C9H9N-H]+;131.069:[C9H9N]+;132.0825:[C9H9N]+H+;136.0759:[C7H8N3+H]+H+;170.0614:[C10H7N3]+H+ UHFFFAOYSA UIXFLQKJUPTGRF 73.74488028171946 77.0371_10.7;79.0231_10.2;91.0545_16.8;94.0293_11.0;120.0805_16.8;130.0654_999.0;131.069_80.4;132.0825_11.0;136.0759_16.8;170.0614_14.4 10 12 309 309_CNP0392674 0.6084490458526453 0.5400955381307411 InChI=1S/C13H13N3O2/c1-13(2)7-8-5-3-4-6-9(8)10-14-11(17)15-12(18)16(10)13/h3-6H,7H2,1-2H3,(H,15,17,18) 696.0;696.0;1814.0;1878.0;1934.0;1570.0;2342.0;2034.0;653.0;1834.0;1366.0 2 77.0371:[c]1[c][c][c][c][c]1;91.0545:[c]1[c][c]c([C])[c][c]1;94.0293:[C]([C])([C])n([c])c=O;103.0548:[c]([c])c([C])c([c][c])-[c];120.0805:[c][c][c][c][C]C([C])([C])[n];128.05:[C]([C])([C])nc(n[c][O])=O;130.0654:[c]([c])c-1[c][C]C([C])([C])n[c]1;131.069:c1([c])[C]C([C])([C])nc(-[c]1)[n];132.0825:[c]1[c][c]c([C][C]([C])[C])[c][c]1;136.0759:[c]([c])[c][C]C([C])([C])nc=O;170.0614:[c]1[c][c]c2[C][C]([C])n([c]-c2[c]1)c=O 243.100776656 CNP0369133 C13H13N3O2 77.0371:[C6H4]+H+;91.0545:[C7H6]+H+;94.0293:[C5H6NO-2H]+;103.0548:[C8H6]+H+;120.0805:[C8H11N-H]+;128.05:[C5H7N2O2]+H+;130.0654:[C9H10N-2H]+;131.069:[C8H9N2-2H]+;132.0825:[C10H12]+;136.0759:[C8H10NO]+;170.0614:[C11H9NO-H]+ UHFFFAOYSA ZNWUQLKQBLAZQB 72.82491767218681 77.0371_10.7;91.0545_16.8;94.0293_11.0;103.0548_82.8;120.0805_16.8;128.05_11.9;130.0654_999.0;131.069_80.4;132.0825_11.0;136.0759_16.8;170.0614_14.4 11 12 309 309_CNP0369133 0.5985231658350209 0.5236917156034762 InChI=1S/C13H13N3O2/c1-9-2-4-10(5-3-9)15-13-7-6-11(16(17)18)8-12(13)14/h2-8,15H,14H2,1H3 653.0;1729.0;305.0;1324.0;1629.0;1324.0;1224.0;1224.0 2 77.0371:[c]1[c][c][c][c][c]1;79.0231:c([c])(c([c])[N])[N];91.0545:[c]1[c]c([C])[c][c][c]1;120.0805:[c]1[c]c([C])[c][c]c1[N][c];128.05:[c]([c]c([c][N])[N])N(=O)=O;130.0654:[c]1[c]c([C])[c][c]c1[N][c][c];131.069:[c]1[c]c([C])[c][c]c1[N][c][c];132.0825:[c]1[c]c([C])[c][c]c1[N][c][c] 243.100776656 CNP0281878 C13H13N3O2 77.0371:[C6H4]+H+;79.0231:[C4H5N2-2H]+;91.0545:[C7H7]+;120.0805:[C8H8N+H]+H+;128.05:[C4H4N3O2+H]+H+;130.0654:[C9H9N-H]+;131.069:[C9H9N]+;132.0825:[C9H9N]+H+ UHFFFAOYSA YBHGFNALXQJNRK 70.61307376547406 77.0371_10.7;79.0231_10.2;91.0545_16.8;120.0805_16.8;128.05_11.9;130.0654_999.0;131.069_80.4;132.0825_11.0 8 12 309 309_CNP0281878 0.5903824679477867 0.4935923142759257 InChI=1S/C10H17N3O2S/c1-6(12-13-9(11)16)4-7-5-10(2,3)15-8(7)14/h7H,4-5H2,1-3H3,(H3,11,13,16) 1071.0;1013.0;1213.0;1509.0;1321.0 2 94.0293:C([C])([C][C][C]=O)=[N];128.05:C([C])([C][C]C(=O)[O])=N[N];130.0654:C([C])([C][C]C(=O)[O])=N[N];131.069:C([C])([C][C])=N[N][C][S];170.0614:C([C])([C][C]([C])[C]=O)=N[N][C][S] 243.104147784 CNP0164731 C10H17N3O2S 94.0293:[C5H6NO-2H]+;128.05:[C5H7N2O2]+H+;130.0654:[C5H7N2O2+2H]+H+;131.069:[C5H8N2S+2H]+H+;170.0614:[C7H10N2OS]+ UHFFFAOYSA GVWJKWINDZCJTD 66.55455769024894 94.0293_11.0;128.05_11.9;130.0654_999.0;131.069_80.4;170.0614_14.4 5 12 309 309_CNP0164731 0.5687486783677302 0.4865614572593417 InChI=1S/C18H13N/c1-2-7-13(8-3-1)14-10-6-11-16-15-9-4-5-12-17(15)19-18(14)16/h1-12,19H 348.0;1324.0;1224.0;1224.0;1324.0;2549.0 2 77.0371:[c]1[c][c][c][c][c]1;91.0545:[c]1[c][c][c]c([c]1)-[c];103.0548:[c]1[c][c][c]c([c]1)-[c][c];128.05:[c]1[c][c]c2c([c])[c]nc2[c]1;130.0654:[c]1[c][c]c2c([c])[c]nc2[c]1;131.069:[c]([c])[c]c([c][c])-c([c])[c][n] 243.104799416 CNP0095267 C18H13N 77.0371:[C6H5]+;91.0545:[C7H5+H]+H+;103.0548:[C8H6]+H+;128.05:[C9H6N]+;130.0654:[C9H6N+H]+H+;131.069:[C9H7N+H]+H+ UHFFFAOYSA FBTOLQFRGURPJH 65.60653729894976 77.0371_10.7;91.0545_16.8;103.0548_82.8;128.05_11.9;130.0654_999.0;131.069_80.4 6 12 309 309_CNP0095267 0.5766221434248541 0.4687524377655593 InChI=1S/C13H13N3O2/c1-17-11-7-10(9-15-18-2)16-13(8-11)12-5-3-4-6-14-12/h3-9H,1-2H3 448.0;1773.0;1447.0;1585.0;1785.0;1672.0;2649.0;1546.0 2 77.0371:[c]1[c][c][c]n[c]1;79.0231:[c][c]c([c])O[C];94.0293:[c]([c][c]O[C])[C]=[N];128.05:[c]1[c][c]c(-[c][c][c][c])n[c]1;130.0654:[c]1[c][c]c(-[c][c][c][c])n[c]1;131.069:[c]1[c][c]c(-[c]n[c][c])n[c]1;136.0759:[c]([c])nc([c])-[c][c][c]O[C];170.0614:[c]1[c][c]c(-c([c])nc([c])[C]=[N])n[c]1 243.100776656 CNP0077764 C13H13N3O2 77.0371:[C5H4N-H]+;79.0231:[C5H5O-2H]+;94.0293:[C5H4NO]+;128.05:[C9H5N]+H+;130.0654:[C9H5N+2H]+H+;131.069:[C8H5N2+H]+H+;136.0759:[C8H7NO+2H]+H+;170.0614:[C10H6N3+H]+H+ UHFFFAOYSA WOCWELSPPBUMDA 63.205220704212174 77.0371_10.7;79.0231_10.2;94.0293_11.0;128.05_11.9;130.0654_999.0;131.069_80.4;136.0759_16.8;170.0614_14.4 8 12 309 309_CNP0077764 0.5668393022448592 0.4533462727418817 InChI=1S/C13H13N3O2/c1-9(17)15-8-10-6-11(18)7-13(16-10)12-4-2-3-5-14-12/h2-7H,8H2,1H3,(H,15,17)(H,16,18) 448.0;1685.0;696.0;1585.0;1785.0;1529.0;1584.0 2 77.0371:[c]1[c][c][c]n[c]1;79.0231:[C]([C])=N[C][c][n];94.0293:[c]1[c]c([c][c]n1)[O];128.05:[c]1[c][c]c(-[c][c][c][c])n[c]1;130.0654:[c]1[c][c]c(-[c][c][c][c])n[c]1;131.069:[c]1[c][c]c(-[c]n[c][C])n[c]1;170.0614:[c]1[c][c]c(-[c]n[c][C]N=[C][C])n[c]1 243.100776656 CNP0190832 C13H13N3O2 77.0371:[C5H4N-H]+;79.0231:[C4H4N2-H]+;94.0293:[C5H3NO]+H+;128.05:[C9H5N]+H+;130.0654:[C9H5N+2H]+H+;131.069:[C8H6N2]+H+;170.0614:[C10H8N3]+ UHFFFAOYSA IXDVQWRMMLGZLB 61.12789804500914 77.0371_10.7;79.0231_10.2;94.0293_11.0;128.05_11.9;130.0654_999.0;131.069_80.4;170.0614_14.4 7 12 309 309_CNP0190832 0.5652041956785059 0.4092816216592077 InChI=1S/C18H13N/c19-18-11-14-9-12-5-1-2-6-13(12)10-17(14)15-7-3-4-8-16(15)18/h1-11H,19H2 1224.0;1324.0;1224.0;2448.0;2448.0;2448.0;2548.0 2 77.0371:[c]1[c][c][c][c][c]1;91.0545:[c]1[c][c][c]c([c]1)[c];103.0548:[c]1[c][c]c([c])c([c]1)[c];128.05:[c]([c])c1c([c])[c][c][c]c1[N];130.0654:[c]1[c][c]c(c([c]1)[c][N])[c][c];131.069:[c]([c][c])[c][c]c([c][c][c])[N];132.0825:[c]([c][c])[c][c]c([c][c][c])[N] 243.104799416 CNP0277783 C18H13N 77.0371:[C6H4]+H+;91.0545:[C7H5+H]+H+;103.0548:[C8H6]+H+;128.05:[C9H6N]+;130.0654:[C9H7N]+H+;131.069:[C9H8N]+H+;132.0825:[C9H8N+H]+H+ UHFFFAOYSA DKHRIQWFPJKAMQ 55.18634815097434 77.0371_10.7;91.0545_16.8;103.0548_82.8;128.05_11.9;130.0654_999.0;131.069_80.4;132.0825_11.0 7 12 309 309_CNP0277783 0.5273611550428208 0.4027899816931459 InChI=1S/C13H13N3O2/c1-4-16-6-14-10-9-7(2)5-8(3)15-12(9)18-11(10)13(16)17/h5-6H,4H2,1-3H3 2241.0;2142.0;2184.0;2242.0;2239.0;2139.0;2239.0;2339.0 2 77.0371:[c]([C])[c][c]n[c];91.0545:c([C])([c][c][C])[c][c];94.0293:c([C])([c])n[c]o[c];120.0805:c([C])([c][c][C])[c][c]n[c];128.05:c1([C])[c]c([C])n[c]c1[c][c];130.0654:c1([C])[c]c([C])n[c]c1[c][c];131.069:c1([C])[c]c([C])n[c]c1[c][c];132.0825:c1([C])[c]c([C])n[c]c1[c][c] 243.100776656 CNP0396599 C13H13N3O2 77.0371:[C5H4N-H]+;91.0545:[C7H7]+;94.0293:[C5H4NO]+;120.0805:[C8H8N+H]+H+;128.05:[C9H7N-H]+;130.0654:[C9H7N]+H+;131.069:[C9H7N+H]+H+;132.0825:[C9H7N+2H]+H+ UHFFFAOYSA ZLBWXTMCJDRWEN 54.31103422462324 77.0371_10.7;91.0545_16.8;94.0293_11.0;120.0805_16.8;128.05_11.9;130.0654_999.0;131.069_80.4;132.0825_11.0 8 12 309 309_CNP0396599 0.5472525855155208 0.2196112198919959 InChI=1S/C10H16N2O5/c13-8(14)4-3-7(10(16)17)12-9(15)6-2-1-5-11-6/h6-7,11H,1-5H2,(H,12,15)(H,13,14)(H,16,17)/p-1 1161.0;796.0;448.0 2 103.0548:[C][C][C](C(=O)[O])[N];131.069:[C][C][C](C(=O)[O])N=[C][O];170.0614:[C]1[C][C][N][C]1C(=N[C]C(=O)[O])[O] 243.09864515991 CNP0036028 C10H15N2O5- 103.0548:[C4H6NO2+2H]+H+;131.069:[C5H7NO3+H]+H+;170.0614:[C7H11N2O3-H]+ UHFFFAOYSA QLROSWPKSBORFJ 29.611740663281772 103.0548_82.8;131.069_80.4;170.0614_14.4 3 12 309 309_CNP0036028 0.47565660231666 0.1760170325600426 InChI=1S/C13H13N3O2/c14-8-5-9-11-7(6-15-12(11)13(8)17)4-10-16(9)2-1-3-18-10/h5-6,10,14-15H,1-4H2 1492.0;1449.0;1492.0;1361.0;1349.0;1408.0 2 77.0371:c1([C])[c]n[c][c]1;79.0231:[C]([C]=[C][N][C])=[N];94.0293:[c]1[c]nc([c]1)[C]=O;131.069:c12[C][C][N]C(=[C])c1[c]n[c]2;136.0759:[C]([C])O[C][C]c1[c]n[c][c]1;170.0614:c12[C][C][N]C3=[C]C([C]c(c13)n[c]2)=[N] 243.100776656 CNP0212303 C13H13N3O2 77.0371:[C5H4N-H]+;79.0231:[C4H4N2-H]+;94.0293:[C5H2NO+H]+H+;131.069:[C8H6N2]+H+;136.0759:[C8H9NO]+H+;170.0614:[C10H7N3]+H+ UHFFFAOYSA CLAPNKMEQIYQLC 23.73362673843229 77.0371_10.7;79.0231_10.2;94.0293_11.0;131.069_80.4;136.0759_16.8;170.0614_14.4 6 12 309 309_CNP0212303 0.44399414312862145 0.175306429088229 InChI=1S/C10H17N3O2S/c1-13(2,3)8(9(14)15)5-7-6-11-10(12-7)16-4/h6,8H,5H2,1-4H3,(H-,11,12,14,15) 720.0;753.0;348.0;765.0 2 79.0231:c1([C])[c]n[c]n1;103.0548:C([C][N+]([C])[C])(=O)[O-];128.05:c1([C])[c]nc(n1)S[C];170.0614:c1([C][C][C]=O)[c]nc(n1)S[C] 243.104147784 CNP0417174 C10H17N3O2S 79.0231:[C4H4N2-H]+;103.0548:[C4H7NO2+H]+H+;128.05:[C5H7N2S]+H+;170.0614:[C7H8N2OS+H]+H+ UHFFFAOYSA GVQNHIYBRMFCMS 23.637811024954072 79.0231_10.2;103.0548_82.8;128.05_11.9;170.0614_14.4 4 12 309 309_CNP0417174 0.43986266573415284 0.153679627457857 InChI=1S/C13H13N3O2/c1-18-8-2-3-11-9(6-8)12-10(7-16-11)13(17)15-5-4-14-12/h2-3,6-7,14H,4-5H2,1H3,(H,15,17) 1785.0;2241.0;1934.0;1877.0;2141.0;1584.0 2 77.0371:[c]1[c][c][c][c][c]1;79.0231:[c]([c][c][c])O[C];94.0293:[C]([C])N=C([c][c])[O];131.069:[C][C][N]c1[c]c([c])n[c][c]1;136.0759:[C][C][N][c][c][c]c([c])O[C];170.0614:[C]1[C][N]c2c([c])c([c])n[c]c2[C]=N1 243.100776656 CNP0246814 C13H13N3O2 77.0371:[C6H2+2H]+H+;79.0231:[C5H4O-H]+;94.0293:[C5H5NO-H]+;131.069:[C8H7N2]+;136.0759:[C8H10NO]+;170.0614:[C10H7N3]+H+ UHFFFAOYSA IIRUTJXADXZUOJ 20.72171574726396 77.0371_10.7;79.0231_10.2;94.0293_11.0;131.069_80.4;136.0759_16.8;170.0614_14.4 6 12 309 309_CNP0246814 0.44374723112082903 0.1534834447327583 InChI=1S/C13H13N3O2/c1-18-8-2-3-9-11(6-8)16-7-10-12(9)14-4-5-15-13(10)17/h2-3,6-7,14H,4-5H2,1H3,(H,15,17) 1785.0;2385.0;1934.0;1877.0;2141.0;1584.0 2 77.0371:[c]1[c][c][c][c][c]1;79.0231:[C]([C][N][c][c])[N];94.0293:[C]([C])N=C([c][c])[O];131.069:[C][C][N]c1c([c])[c]n[c][c]1;136.0759:[c]([c][c]O[C])[c][c][N][C][C];170.0614:[C]1[C][N]c2c([c])c([c])n[c]c2[C]=N1 243.100776656 CNP0398844 C13H13N3O2 77.0371:[C6H2+2H]+H+;79.0231:[C4H5N2-2H]+;94.0293:[C5H5NO-H]+;131.069:[C8H7N2]+;136.0759:[C8H10NO]+;170.0614:[C10H7N3]+H+ UHFFFAOYSA GLRPZEORKXPCHP 20.69526303696485 77.0371_10.7;79.0231_10.2;94.0293_11.0;131.069_80.4;136.0759_16.8;170.0614_14.4 6 12 309 309_CNP0398844 0.44616435463617915 0.1532475930634824 InChI=1S/C13H13N3O2/c1-18-10-4-2-3-8-11-9(7-16-12(8)10)13(17)15-6-5-14-11/h2-4,7,14H,5-6H2,1H3,(H,15,17) 1785.0;2385.0;1934.0;1877.0;2184.0;1584.0 2 77.0371:[c]1[c][c][c][c][c]1;79.0231:[C]([C][N][c][c])[N];94.0293:[C]([C])N=C([c][c])[O];131.069:[C][C][N]c1c([c])[c]n[c][c]1;136.0759:[c]([c][c][c]O[C])[c][c][N][C];170.0614:[c]([c])c1c2c([c]n[c]1)[C]=N[C][C][N]2 243.100776656 CNP0399314 C13H13N3O2 77.0371:[C6H2+2H]+H+;79.0231:[C4H5N2-2H]+;94.0293:[C5H5NO-H]+;131.069:[C8H7N2]+;136.0759:[C8H9NO]+H+;170.0614:[C10H7N3]+H+ UHFFFAOYSA RBMKUVAAMHPXCG 20.66346148115619 77.0371_10.7;79.0231_10.2;94.0293_11.0;131.069_80.4;136.0759_16.8;170.0614_14.4 6 12 309 309_CNP0399314 0.4433569989119705 0.1182006023764036 InChI=1S/C13H13N3O2/c1-15-9-7-14-16(2)12(9)13(17)8-5-4-6-10(18-3)11(8)15/h4-7H,1-3H3 1213.0;753.0;958.0;653.0;1686.0 2 77.0371:[c]1[c][c][c][c][c]1;79.0231:[c]1[c]nn([C])[c]1;94.0293:c1([c]nn([C])[c]1)[n];136.0759:[c]1[c][c]c(c([c]1)n[C])O[C];170.0614:[c]1[c][c][c]c2c1c([c]c([c])n2[C])=O 243.100776656 CNP0246120 C13H13N3O2 77.0371:[C6H2+2H]+H+;79.0231:[C4H4N2-H]+;94.0293:[C4H4N3]+;136.0759:[C8H9NO]+H+;170.0614:[C11H6NO+H]+H+ UHFFFAOYSA WMLPZOLFWQVHTD 15.937826790157178 77.0371_10.7;79.0231_10.2;94.0293_11.0;136.0759_16.8;170.0614_14.4 5 12 309 309_CNP0246120 0.4199520362126162 0.0737432175230679 InChI=1S/C15H16O3/c1-2-3-4-9-12-13(16)10-7-5-6-8-11(10)14(17)15(12)18/h5-8,18H,2-4,9H2,1H3/p-1 696.0;1920.0;1639.0;1508.0 2 77.0371:[c]1[c][c][c][c][c]1;79.0231:[c]([c])c([c])[C]=O;91.0545:[c]1[c][c][c]c([c]1)[C];170.0614:[C]([C])[C][C][C]C(c1[c][c][c][c][c]1)=O 243.10266791991 CNP0116489 C15H15O3- 77.0371:[C6H4]+H+;79.0231:[C5H2O]+H+;91.0545:[C7H4+2H]+H+;170.0614:[C12H12O-2H]+ UHFFFAOYSA FCWFBFYSMWWNCB 9.943321812259793 77.0371_10.7;79.0231_10.2;91.0545_16.8;170.0614_14.4 4 12 309 309_CNP0116489 0.39130453590672076 0.0737432175230679 InChI=1S/C15H16O3/c1-9(2)7-8-12-13(16)10-5-3-4-6-11(10)14(17)15(12)18/h3-6,9,18H,7-8H2,1-2H3/p-1 696.0;1920.0;1639.0;1508.0 2 77.0371:[c]1[c][c][c][c][c]1;79.0231:[c]([c])c([c])[C]=O;91.0545:[c]1[c][c][c]c([c]1)[C];170.0614:[c]1[c][c]c([c][c]1)C([C][C][C][C][C])=O 243.10266791991 CNP0143589 C15H15O3- 77.0371:[C6H4]+H+;79.0231:[C5H2O]+H+;91.0545:[C7H4+2H]+H+;170.0614:[C12H12O-2H]+ UHFFFAOYSA CBIBTBSDPZSTOE 9.943321812259793 77.0371_10.7;79.0231_10.2;91.0545_16.8;170.0614_14.4 4 12 309 309_CNP0143589 0.3919077960727518 1.0 InChI=1S/C16H24O3/c1-2-3-4-5-6-7-8-9-12-15(17)13-10-11-14-16(18)19/h4-5,7-9,12H,2-3,6,10-11,13-14H2,1H3,(H,18,19) 696.0;796.0;696.0;696.0;696.0;696.0;696.0;1172.0;448.0;696.0;348.0;612.0;348.0 2 81.0695:[C]([C])=[C][C][C]=[C];91.0555:[C](=[C])[C][C]=[C][C]=[C];93.0696:[C](=[C])[C][C]=[C][C]=[C];95.048:[C]([C])=[C][C]=[C][C]=O;95.0856:[C]([C])[C]=[C][C][C]=[C];109.0639:[C]([C])=[C][C]=[C]C([C])=O;121.1011:[C]([C])[C]=[C][C][C]=[C][C]=[C];127.0736:[C]([C][C]C([C])=O)[C][C]=O;131.0702:[C]([C][C][C]=O)[C]C(=O)[O];189.1284:[C]([C])=[C][C][C]=[C][C]=[C]C([C][C][C][C])=O;205.1588:[C]([C])[C][C]=[C][C][C]=[C][C]=[C]C([C][C][C])=O;209.1162:[C]([C])[C]=[C][C]=[C]C([C][C][C][C]C(=O)[O])=O;235.1355:[C]([C])=[C][C][C]=[C][C]=[C]C([C][C][C][C]C(=O)[O])=O 264.172544628 CNP0157312 C16H24O3 81.0695:[C6H8]+H+;91.0555:[C7H8-H]+;93.0696:[C7H8]+H+;95.048:[C6H6O]+H+;95.0856:[C7H10]+H+;109.0639:[C7H8O]+H+;121.1011:[C9H12]+H+;127.0736:[C7H8O2+2H]+H+;131.0702:[C6H9O3+H]+H+;189.1284:[C13H17O]+;205.1588:[C14H21O]+;209.1162:[C12H16O3]+H+;235.1355:[C14H19O3]+ UHFFFAOYSA QODRBRVKXLAPIS 631.9375165335156 81.0695_313.0;91.0555_506.2;93.0696_286.4;95.048_406.3;95.0856_299.7;109.0639_392.9;121.1011_419.6;127.0736_279.7;131.0702_286.4;189.1284_326.3;205.1588_586.1;209.1162_999.0;235.1355_646.0 13 26 829 829_CNP0157312 1.0 0.9763570952189616 InChI=1S/C16H24O3/c1-2-3-5-9-14-13(11-12-15(14)17)8-6-4-7-10-16(18)19/h3,5,11-14H,2,4,6-10H2,1H3,(H,18,19) 796.0;1244.0;696.0;696.0;348.0;1044.0;348.0;696.0;348.0;1044.0;796.0 2 81.0695:[C]([C])[C]=[C][C][C];93.0696:[C]([C][C])[C][C][C]=[C];95.048:[C]1=[C][C]([C])[C]C1=O;95.0856:[C]([C][C])[C][C][C]=[C];109.0639:[C]([C])[C]1[C]=[C]C([C]1)=O;121.1011:[C]([C])[C]=[C][C][C][C][C]=[C];127.0736:[C]([C][C][C]C(=O)[O])[C][C];189.1284:[C](=[C])[C][C]1[C]([C][C][C][C][C])[C]=[C]C1=O;205.1588:[C]([C])[C]=[C][C][C]1[C]([C][C][C][C])[C]=[C]C1=O;209.1162:[C]([C][C][C]C(=O)[O])[C][C]1[C]=[C]C([C]1[C])=O;235.1355:[C](=[C])[C][C]1[C]([C][C][C][C][C]C(=O)[O])[C]=[C]C1=O 264.172544628 CNP0347048 C16H24O3 81.0695:[C6H10-H]+;93.0696:[C7H11-2H]+;95.048:[C6H6O]+H+;95.0856:[C7H11]+;109.0639:[C7H8O]+H+;121.1011:[C9H13]+;127.0736:[C7H12O2-H]+;189.1284:[C13H17O]+;205.1588:[C14H21O]+;209.1162:[C12H17O3]+;235.1355:[C14H19O3]+ UHFFFAOYSA SZVNKXCDJUBPQO 616.9966780025478 81.0695_313.0;93.0696_286.4;95.048_406.3;95.0856_299.7;109.0639_392.9;121.1011_419.6;127.0736_279.7;189.1284_326.3;205.1588_586.1;209.1162_999.0;235.1355_646.0 11 26 829 829_CNP0347048 0.9939480960980571 0.9428054444192082 InChI=1S/C16H24O3/c1-2-3-4-5-6-7-8-12-11-13-15(19-12)10-9-14(17)16(13)18/h7-8,12,14,17H,2-6,9-11H2,1H3 348.0;796.0;1256.0;1244.0;1044.0;796.0;796.0;448.0;1144.0;348.0;1256.0;1144.0 2 81.0695:[C]([C])[C][C][C]=[C];93.0696:[C]([C])[C][C][C]=[C][C];95.048:[C]([C])C1=[C][C][C]O1;95.0856:[C]([C])[C][C][C][C]=[C];109.0639:[C]([C])=[C][C]1[C][C]=[C]O1;121.1011:[C]([C])[C][C][C][C]=[C][C][C];127.0736:[C]([C][C][O])C1=[C][C][C]O1;153.0549:[C]1[C][C](C(C=2[C][C]OC12)=O)[O];189.1284:[C]([C])[C][C][C][C]=[C][C]1[C][C]=C([C][C])O1;205.1588:[C]([C])[C][C][C][C][C]=[C][C]1[C][C]=C([C][C])O1;209.1162:[C]([C])[C]=[C][C]1[C]C2=C([C][C][C](C2=O)[O])O1;235.1355:[C]([C])[C][C][C]=[C][C]1[C]C2=C([C][C][C](C2=O)[O])O1 264.172544628 CNP0133636 C16H24O3 81.0695:[C6H10-H]+;93.0696:[C7H11-2H]+;95.048:[C6H7O]+;95.0856:[C7H12-H]+;109.0639:[C7H7O+H]+H+;121.1011:[C9H15-2H]+;127.0736:[C7H9O2+H]+H+;153.0549:[C8H9O3]+;189.1284:[C13H19O-2H]+;205.1588:[C14H22O-H]+;209.1162:[C12H15O3+H]+H+;235.1355:[C14H19O3]+ UHFFFAOYSA BUOPNNJIMAZXHO 595.7941311205519 81.0695_313.0;93.0696_286.4;95.048_406.3;95.0856_299.7;109.0639_392.9;121.1011_419.6;127.0736_279.7;153.0549_452.9;189.1284_326.3;205.1588_586.1;209.1162_999.0;235.1355_646.0 12 26 829 829_CNP0133636 0.9551327781554247 0.9281819500403704 InChI=1S/C16H24O3/c1-2-3-4-5-6-7-8-12-11-13-14(17)9-10-15(18)16(13)19-12/h7-8,12,15,18H,2-6,9-11H2,1H3 348.0;796.0;1256.0;1144.0;1156.0;796.0;1056.0;448.0;1144.0;348.0;1256.0;1144.0 2 81.0695:[C]([C])[C][C][C]=[C];93.0696:[C]([C])[C][C][C]=[C][C];95.048:[C](=[C])[C]1[C][C]=[C]O1;95.0856:[C]([C])[C][C][C][C]=[C];109.0639:[C]([C])=[C][C]1[C][C]=[C]O1;121.1011:[C]([C])[C][C][C][C]=[C][C][C];127.0736:[C]([C])[C](C1=[C][C][C]O1)[O];153.0549:[C]1[C]C(C=2[C][C]OC2[C]1[O])=O;189.1284:[C]([C])[C][C][C][C][C]=[C][C]1[C][C]=C([C])O1;205.1588:[C]([C])[C][C][C][C][C]=[C][C]1[C][C]=C([C][C])O1;209.1162:[C]([C])[C]=[C][C]1[C]C=2C([C][C][C](C2O1)[O])=O;235.1355:[C]([C])[C][C][C]=[C][C]1[C]C=2C([C][C][C](C2O1)[O])=O 264.172544628 CNP0254729 C16H24O3 81.0695:[C6H10-H]+;93.0696:[C7H11-2H]+;95.048:[C6H5O+H]+H+;95.0856:[C7H12-H]+;109.0639:[C7H7O+H]+H+;121.1011:[C9H15-2H]+;127.0736:[C7H9O2+H]+H+;153.0549:[C8H9O3]+;189.1284:[C13H18O-H]+;205.1588:[C14H20O]+H+;209.1162:[C12H15O3+H]+H+;235.1355:[C14H19O3]+ UHFFFAOYSA CPAQHEJNJNOQTQ 586.5529963997474 81.0695_313.0;93.0696_286.4;95.048_406.3;95.0856_299.7;109.0639_392.9;121.1011_419.6;127.0736_279.7;153.0549_452.9;189.1284_326.3;205.1588_586.1;209.1162_999.0;235.1355_646.0 12 26 829 829_CNP0254729 0.9478142110854746 0.9136028012816454 InChI=1S/C16H24O3/c1-10(2)7-13-8-11(3)14-6-5-12(16(17)18-4)9-15(14)19-13/h8-11,14-15H,5-7H2,1-4H3 808.0;808.0;1256.0;796.0;1044.0;348.0;1056.0;448.0;1044.0;696.0;1320.0;1156.0 2 81.0695:[C]([C])([C])[C][C]=[C];93.0696:[C]([C])[C][C]=[C][C][C];95.048:[C]1([C])[C]=[C]O[C][C]1;95.0856:[C]([C])[C][C]=[C][C][C];109.0639:[C]1([C])[C]=C([C])O[C][C]1;121.1011:[C]1[C][C]=[C][C][C]1[C]([C])[C];127.0736:[C][C]C(=[C][C])C(=O)O[C];153.0549:[C]1[C]C(=[C][C]([C]1)[O])C(=O)O[C];189.1284:[C]1[C][C]=[C][C]2[C]1[C]([C])[C]=C([C][C][C])O2;205.1588:[C]1[C][C]=[C][C]2[C]1[C]([C])[C]=C([C][C]([C])[C])O2;209.1162:[C]1[C]C(=[C][C]2[C]1[C]([C])[C]=[C]O2)C(=O)O[C];235.1355:[C]1[C]C(=[C][C]2[C]1[C]([C])[C]=C([C][C])O2)C(=O)O[C] 264.172544628 CNP0281571 C16H24O3 81.0695:[C6H10-H]+;93.0696:[C7H11-2H]+;95.048:[C6H7O]+;95.0856:[C7H11]+;109.0639:[C7H9O]+;121.1011:[C9H12]+H+;127.0736:[C7H9O2+H]+H+;153.0549:[C8H10O3-H]+;189.1284:[C13H18O-H]+;205.1588:[C14H21O]+;209.1162:[C12H15O3+H]+H+;235.1355:[C14H18O3]+H+ UHFFFAOYSA ZJGMUVOCFLKRTL 577.3398853399859 81.0695_313.0;93.0696_286.4;95.048_406.3;95.0856_299.7;109.0639_392.9;121.1011_419.6;127.0736_279.7;153.0549_452.9;189.1284_326.3;205.1588_586.1;209.1162_999.0;235.1355_646.0 12 26 829 829_CNP0281571 0.9387759152419984 0.9086986323310908 InChI=1S/C16H24O3/c1-2-3-4-5-6-7-12-8-9-13-15(19-12)11-10-14(17)16(13)18/h6-7,12,14,17H,2-5,8-11H2,1H3 808.0;796.0;1256.0;1244.0;1044.0;796.0;1056.0;448.0;1044.0;348.0;1256.0;1308.0 2 81.0695:[C]([C])[C][C][C]=[C];93.0696:[C]([C])[C][C][C]=[C][C];95.048:[C]1[C][C]OC([C])=[C]1;95.0856:[C]([C])[C][C][C]=[C][C];109.0639:[C]1[C][C]OC([C][C])=[C]1;121.1011:[C]([C])[C][C][C]=[C][C][C][C];127.0736:[C]([C])[C]C([C]([C][C])[O])=O;153.0549:[C]([C])C1=C([C][C][C](C1=O)[O])[O];189.1284:[C]([C])[C][C][C]=[C][C]1[C][C][C]=C([C][C])O1;205.1588:[C]([C])[C][C][C][C]=[C][C]1[C][C][C]=C([C][C])O1;209.1162:[C]([C])=[C][C]1[C][C]C2=C([C][C][C](C2=O)[O])O1;235.1355:[C]([C])[C][C]=[C][C]1[C][C]C2=C([C][C][C](C2=O)[O])O1 264.172544628 CNP0104438 C16H24O3 81.0695:[C6H10-H]+;93.0696:[C7H11-2H]+;95.048:[C6H7O]+;95.0856:[C7H11]+;109.0639:[C7H9O]+;121.1011:[C9H15-2H]+;127.0736:[C7H10O2]+H+;153.0549:[C8H10O3-H]+;189.1284:[C13H19O-2H]+;205.1588:[C14H22O-H]+;209.1162:[C12H15O3+H]+H+;235.1355:[C14H19O3]+ UHFFFAOYSA MFOTXJRHYJMHKH 574.2407569927118 81.0695_313.0;93.0696_286.4;95.048_406.3;95.0856_299.7;109.0639_392.9;121.1011_419.6;127.0736_279.7;153.0549_452.9;189.1284_326.3;205.1588_586.1;209.1162_999.0;235.1355_646.0 12 26 829 829_CNP0104438 0.9383627616250095 0.9067138624647966 InChI=1S/C16H24O3/c1-11(2)14-6-5-12(3)16(19-13(4)17)10-9-15(18)8-7-14/h7-8,11,14,16H,3,5-6,9-10H2,1-2,4H3 796.0;1244.0;1044.0;1044.0;796.0;796.0;1044.0;696.0;796.0;808.0;360.0;696.0;696.0 2 81.0695:[C]=[C][C][C]([C])[C];91.0555:[C]([C][C]=[C])[C][C]=[C];93.0696:[C]([C][C]=[C])[C][C]=[C];95.048:[C](=[C][C][C][C])[C]=O;95.0856:[C]=[C][C]([C])[C]([C])[C];109.0639:[C](=[C][C][C]([C])[C])[C]=O;121.1011:[C]([C][C]=[C])[C]([C]=[C])[C][C];127.0736:C(=[C])([C])[C]([C])OC([C])=O;153.0549:[C]([C][C]=O)[C]([C]=[C])OC([C])=O;189.1284:[C]1[C]C(=[C])[C][C][C]C([C]=[C][C]1[C][C])=O;205.1588:[C]1[C]C(=[C])[C][C][C]C([C]=[C][C]1[C]([C])[C])=O;209.1162:[C][C]C(=[C])[C]([C][C]C([C]=[C])=O)OC([C])=O;235.1355:[C]1[C]C(=[C])[C]([C][C]C([C]=[C][C]1[C])=O)OC([C])=O 264.172544628 CNP0181847 C16H24O3 81.0695:[C6H10-H]+;91.0555:[C7H9-2H]+;93.0696:[C7H9]+;95.048:[C6H7O]+;95.0856:[C7H12-H]+;109.0639:[C7H10O-H]+;121.1011:[C9H13]+;127.0736:[C7H10O2]+H+;153.0549:[C8H10O3-H]+;189.1284:[C13H18O-H]+;205.1588:[C14H21O]+;209.1162:[C12H16O3]+H+;235.1355:[C14H18O3]+H+ UHFFFAOYSA ZZBZHEMGDLGNDY 572.9865064525152 81.0695_313.0;91.0555_506.2;93.0696_286.4;95.048_406.3;95.0856_299.7;109.0639_392.9;121.1011_419.6;127.0736_279.7;153.0549_452.9;189.1284_326.3;205.1588_586.1;209.1162_999.0;235.1355_646.0 13 26 829 829_CNP0181847 0.9425379578178513 0.8913417676299098 InChI=1S/C16H24O3/c1-7-16(5)9-14(17)12(8-13(16)10(2)3)11(4)15(18)19-6/h7,11-13H,1-2,8-9H2,3-6H3 1044.0;1244.0;1044.0;796.0;1044.0;1044.0;796.0;1044.0;1244.0;796.0;348.0;696.0;696.0 2 81.0695:C(=[C])([C])[C][C][C];91.0555:[C](=[C])[C]([C])[C][C]=[C];93.0696:[C](=[C])[C]([C])[C][C]=[C];95.048:[C](=[C])[C]([C])[C][C]=O;95.0856:[C](=[C])C([C])([C])[C][C];109.0639:C(=[C])([C])[C][C][C][C]=O;121.1011:[C](=[C])[C]([C])[C]([C])C(=[C])[C];127.0736:[C]([C])([C][C][C])C(=O)O[C];153.0549:[C]([C])([C]([C][C])[C]=O)C(=O)O[C];189.1284:[C](=[C])C1([C])[C]C([C]([C][C]1[C]=[C])[C][C])=O;205.1588:[C](=[C])C1([C])[C]C([C]([C][C]1C(=[C])[C])[C][C])=O;209.1162:[C](=[C])C1([C])[C]C([C]([C][C]1)[C]C(=O)O[C])=O;235.1355:[C](=[C])C1([C])[C]C([C]([C][C]1[C]=[C])[C]C(=O)O[C])=O 264.172544628 CNP0150982 C16H24O3 81.0695:[C6H9]+;91.0555:[C7H9-2H]+;93.0696:[C7H9]+;95.048:[C6H8O-H]+;95.0856:[C7H11]+;109.0639:[C7H9O]+;121.1011:[C9H14-H]+;127.0736:[C7H11O2]+;153.0549:[C8H11O3-2H]+;189.1284:[C13H18O-H]+;205.1588:[C14H21O]+;209.1162:[C12H16O3]+H+;235.1355:[C14H18O3]+H+ UHFFFAOYSA LIUOTEGBNWAUKT 563.2723030186391 81.0695_313.0;91.0555_506.2;93.0696_286.4;95.048_406.3;95.0856_299.7;109.0639_392.9;121.1011_419.6;127.0736_279.7;153.0549_452.9;189.1284_326.3;205.1588_586.1;209.1162_999.0;235.1355_646.0 13 26 829 829_CNP0150982 0.944783381304664 0.8855266762417006 InChI=1S/C16H24O3/c1-10-6-5-8-16(3)9-7-12(14(17)13(10)16)11(2)15(18)19-4/h12,14,17H,2,5-9H2,1,3-4H3 1392.0;1244.0;1044.0;1056.0;1144.0;1408.0;796.0;696.0;1508.0;1408.0;796.0;348.0;960.0;696.0 2 81.0695:[C]([C])=[C][C]([C])[C];91.0555:[C]1[C][C][C]([C])[C]=[C]1;93.0696:[C]1[C][C][C]([C])[C]=[C]1;95.048:[C][C][C]C(=[C])[C]=O;95.0856:[C]1[C][C][C]([C])[C]=[C]1;109.0639:[C]1[C][C][C]([C][C]1[C])[O];121.1011:[C]1[C][C]C([C])([C])[C]=C1[C];127.0736:[C][C][C]C(=[C])C(=O)O[C];131.0702:[C]([C])([C]C(=O)O[C])[C][O];153.0549:C(=[C])([C]([C])[C]([C])[O])C(=O)O[C];189.1284:[C]1[C][C]C2([C])[C][C][C]([C]=[C])[C](C2=[C]1)[O];205.1588:[C]1[C][C]C2([C])[C][C][C]([C]=[C])[C](C2=C1[C])[O];209.1162:[C]1[C][C](C(=[C])C(=O)O[C])[C]([C]C1([C])[C])[O];235.1355:[C]1[C][C][C]2[C][C][C](C(=[C])C(=O)O[C])[C](C2=[C]1)[O] 264.172544628 CNP0196982 C16H24O3 81.0695:[C6H8]+H+;91.0555:[C7H9-2H]+;93.0696:[C7H9]+;95.048:[C6H6O]+H+;95.0856:[C7H9+H]+H+;109.0639:[C7H10O-H]+;121.1011:[C9H14-H]+;127.0736:[C7H10O2]+H+;131.0702:[C6H8O3+2H]+H+;153.0549:[C8H10O3-H]+;189.1284:[C13H18O-H]+;205.1588:[C14H21O]+;209.1162:[C12H17O3]+;235.1355:[C14H18O3]+H+ UHFFFAOYSA WZANZRFJYYQGIL 559.5975286083587 81.0695_313.0;91.0555_506.2;93.0696_286.4;95.048_406.3;95.0856_299.7;109.0639_392.9;121.1011_419.6;127.0736_279.7;131.0702_286.4;153.0549_452.9;189.1284_326.3;205.1588_586.1;209.1162_999.0;235.1355_646.0 14 26 829 829_CNP0196982 0.9298741537600219 0.8844101003008294 InChI=1S/C16H24O3/c1-12(2)7-6-8-13(3)9-10-16(18-5)14(4)11-15(17)19-16/h7,9,11H,6,8,10H2,1-5H3 796.0;1160.0;1256.0;960.0;1256.0;796.0;1056.0;1508.0;712.0;1532.0;1056.0;348.0;696.0 2 81.0695:[C]([C])C([C])=[C][C];93.0696:[C]([C][C][C][C])=[C][C];95.048:C([C])(=[C])[C]([C])O[C];95.0856:[C]([C][C][C][C])=[C][C];109.0639:[C]([C]=C([C])[C])[C]O[C];121.1011:[C]([C][C]C([C])=[C][C])=[C][C];127.0736:[C]([C]=C([C])[C])[C](O[C])[O];131.0702:[C]([C])C([C])(O[C])O[C]=O;153.0549:[C]([C])C1(C([C])=[C]C(=O)O1)O[C];189.1284:[C]([C][C]C([C])=[C][C][C]([C][C])[O])=C([C])[C];205.1588:[C]([C][C]C([C])=[C][C][C](C([C])=[C])O[C])=[C][C];209.1162:[C]([C])C([C])=[C][C]C1(C([C])=[C]C(=O)O1)O[C];235.1355:[C]([C][C]C([C])=[C][C]C1(C([C])=[C]C(=O)O1)O[C])=[C] 264.172544628 CNP0175882 C16H24O3 81.0695:[C6H10-H]+;93.0696:[C7H11-2H]+;95.048:[C6H9O-2H]+;95.0856:[C7H11]+;109.0639:[C7H11O-2H]+;121.1011:[C9H14-H]+;127.0736:[C7H11O2]+;131.0702:[C6H8O3+2H]+H+;153.0549:[C8H10O3-H]+;189.1284:[C13H19O-2H]+;205.1588:[C14H21O]+;209.1162:[C12H17O3]+;235.1355:[C14H18O3]+H+ UHFFFAOYSA LCMSHPJWLCITEF 558.8919223812636 81.0695_313.0;93.0696_286.4;95.048_406.3;95.0856_299.7;109.0639_392.9;121.1011_419.6;127.0736_279.7;131.0702_286.4;153.0549_452.9;189.1284_326.3;205.1588_586.1;209.1162_999.0;235.1355_646.0 13 26 829 829_CNP0175882 0.9181901832714168 0.88375859368398 InChI=1S/C16H24O3/c1-11(2)9-15(17)10-12(3)13-5-7-14(8-6-13)16(18)19-4/h7,9,12-13H,5-6,8,10H2,1-4H3 696.0;796.0;1056.0;348.0;1244.0;348.0;796.0;696.0;796.0;696.0 2 81.0695:[C]=1[C][C][C][C][C]1;95.048:[C]([C])=C([C][C])[C]=O;95.0856:[C][C][C]([C])[C]([C])[C];109.0639:[C]([C])=[C]C([C][C][C])=O;121.1011:[C]=1[C][C]([C][C][C]1)[C]([C])[C];127.0736:[C]([C])=C([C][C])C(=O)O[C];189.1284:[C]=1[C][C]([C][C][C]1)[C]([C])[C]C([C]=[C][C])=O;205.1588:[C]=1[C][C]([C][C][C]1)[C]([C])[C]C([C]=C([C])[C])=O;209.1162:[C]=1[C][C]([C][C]C1C(=O)O[C])[C]([C])[C][C]=O;235.1355:[C]=1[C][C]([C][C]C1C(=O)O[C])[C]([C])[C]C([C]=[C])=O 264.172544628 CNP0161745 C16H24O3 81.0695:[C6H8]+H+;95.048:[C6H6O]+H+;95.0856:[C7H13-2H]+;109.0639:[C7H10O-H]+;121.1011:[C9H14-H]+;127.0736:[C7H10O2]+H+;189.1284:[C13H18O-H]+;205.1588:[C14H21O]+;209.1162:[C12H17O3]+;235.1355:[C14H18O3]+H+ UHFFFAOYSA DEMNMQDWPCIOLA 558.4802109078066 81.0695_313.0;95.048_406.3;95.0856_299.7;109.0639_392.9;121.1011_419.6;127.0736_279.7;189.1284_326.3;205.1588_586.1;209.1162_999.0;235.1355_646.0 10 26 829 829_CNP0161745 0.9352194812590936 0.8771526546251802 InChI=1S/C16H24O3/c1-3-4-5-6-7-8-9-10-11-12-13-15(17)14-16(18)19-2/h3-4,8-9,15,17H,7,10-14H2,1-2H3 448.0;696.0;612.0;796.0;348.0;796.0;708.0;708.0;448.0;708.0;348.0 2 81.0695:[C]([C])=[C]C#C[C];91.0555:[C](=[C])C#C[C][C]=[C];93.0696:[C]([C])=[C]C#C[C][C];95.0856:[C]([C])=[C][C][C][C][C];121.1011:[C]([C])=[C]C#C[C][C]=[C][C];127.0736:[C]([C])[C][C][C]([C][C]=O)[O];131.0702:[C]([C])[C]([C]C(=O)O[C])[O];189.1284:[C](=[C])C#C[C][C]=[C][C][C][C][C][C]([C])[O];205.1588:[C]([C])=[C]C#C[C][C]=[C][C][C][C][C][C]([C])[O];209.1162:C(#[C])[C][C]=[C][C][C][C][C][C]([C]C(=O)[O])[O];235.1355:[C](=[C])C#C[C][C]=[C][C][C][C][C][C]([C]C(=O)[O])[O] 264.172544628 CNP0192271 C16H24O3 81.0695:[C6H7+H]+H+;91.0555:[C7H6]+H+;93.0696:[C7H8]+H+;95.0856:[C7H12-H]+;121.1011:[C9H11+H]+H+;127.0736:[C7H11O2]+;131.0702:[C6H11O3]+;189.1284:[C13H18O-H]+;205.1588:[C14H21O]+;209.1162:[C12H16O3]+H+;235.1355:[C14H18O3]+H+ UHFFFAOYSA VGPYOAIQASMNKF 554.3056701846169 81.0695_313.0;91.0555_506.2;93.0696_286.4;95.0856_299.7;121.1011_419.6;127.0736_279.7;131.0702_286.4;189.1284_326.3;205.1588_586.1;209.1162_999.0;235.1355_646.0 11 26 829 829_CNP0192271 0.9274746472744565 0.87382622976662 InChI=1S/C16H24O3/c1-11(2)9-15(17)10-12(3)13-5-7-14(8-6-13)16(18)19-4/h7,10-11,13H,5-6,8-9H2,1-4H3 696.0;1244.0;796.0;1044.0;348.0;1044.0;448.0;796.0;696.0;696.0;696.0 2 81.0695:[C]=1[C][C][C][C][C]1;93.0696:[C][C][C]([C])C([C])=[C];95.048:C([C])(=[C]C([C])=O)[C];95.0856:[C][C][C]([C])C([C])=[C];109.0639:[C]([C])[C]C([C]=[C][C])=O;121.1011:[C]=1[C][C]([C][C][C]1)C([C])=[C];127.0736:[C]([C])=C([C][C])C(=O)O[C];189.1284:[C]=1[C][C]([C][C][C]1)C([C])=[C]C([C][C][C])=O;205.1588:[C]=1[C][C]([C][C][C]1)C([C])=[C]C([C][C]([C])[C])=O;209.1162:[C]=1[C][C]([C][C]C1C(=O)O[C])C([C])=[C][C]=O;235.1355:[C]=1[C][C]([C][C]C1C(=O)O[C])C([C])=[C]C([C][C])=O 264.172544628 CNP0372897 C16H24O3 81.0695:[C6H8]+H+;93.0696:[C7H11-2H]+;95.048:[C6H7O]+;95.0856:[C7H11]+;109.0639:[C7H10O-H]+;121.1011:[C9H12]+H+;127.0736:[C7H10O2]+H+;189.1284:[C13H18O-H]+;205.1588:[C14H21O]+;209.1162:[C12H15O3+H]+H+;235.1355:[C14H18O3]+H+ UHFFFAOYSA QGBVBYUDRGXELK 552.203577520563 81.0695_313.0;93.0696_286.4;95.048_406.3;95.0856_299.7;109.0639_392.9;121.1011_419.6;127.0736_279.7;189.1284_326.3;205.1588_586.1;209.1162_999.0;235.1355_646.0 11 26 829 829_CNP0372897 0.9242316685875646 0.873442424303559 InChI=1S/C16H24O3/c1-10(2)5-6-11-8-14-12(7-13(11)17)9-15(19-14)16(3,4)18/h5,8,12,14-15,18H,6-7,9H2,1-4H3 960.0;1903.0;796.0;1156.0;696.0;960.0;1439.0;796.0;1244.0;1068.0;1056.0;348.0;696.0 2 81.0695:[C]([C]=C([C])[C])[C];91.0555:[C]([C]=C([C])[C])[C][C];93.0696:[C]([C]=C([C])[C])[C]=[C];95.048:[C]1=[C][C][C][C]C1=O;95.0856:[C]([C]=C([C])[C])[C]=[C];109.0639:[C]([C]=C([C])[C])[C][C]=O;121.1011:[C]([C]=C([C])[C])C(=[C])[C][C];127.0736:[C]1[C][C](C([C])([C])[O])O[C]1;153.0549:[C]1([C][C]=O)[C][C]([C]([C])[O])O[C]1;189.1284:[C]([C]=C([C])[C])C1=[C][C][C]([C]C1=O)[C][C];205.1588:[C]([C]=C([C])[C])[C]=[C][C]1[C][C][C]([C]([C])[C])O1;209.1162:C1([C])=[C][C]2[C]([C]C1=O)[C][C](C([C])([C])[O])O2;235.1355:[C]([C]=[C])C1=[C][C]2[C]([C]C1=O)[C][C](C([C])([C])[O])O2 264.172544628 CNP0341755 C16H24O3 81.0695:[C6H9]+;91.0555:[C7H9-2H]+;93.0696:[C7H10-H]+;95.048:[C6H5O+H]+H+;95.0856:[C7H10]+H+;109.0639:[C7H9O]+;121.1011:[C9H12]+H+;127.0736:[C7H12O2-H]+;153.0549:[C8H11O3-2H]+;189.1284:[C13H17O]+;205.1588:[C14H20O]+H+;209.1162:[C12H17O3]+;235.1355:[C14H18O3]+H+ UHFFFAOYSA HNJIEOWISAFAKD 551.9610364494042 81.0695_313.0;91.0555_506.2;93.0696_286.4;95.048_406.3;95.0856_299.7;109.0639_392.9;121.1011_419.6;127.0736_279.7;153.0549_452.9;189.1284_326.3;205.1588_586.1;209.1162_999.0;235.1355_646.0 13 26 829 829_CNP0341755 0.9177190976770798 0.8672988578939759 InChI=1S/C16H24O3/c1-10-6-5-7-13-8-9-14(19-12(3)18)15(11(2)17)16(10,13)4/h7,10,14-15H,5-6,8-9H2,1-4H3 1044.0;1244.0;1044.0;1256.0;1144.0;1592.0;796.0;1439.0;1592.0;808.0;360.0;696.0;696.0 2 81.0695:[C][C][C]=[C][C][C];91.0555:[C]1[C][C]=[C][C]([C])[C]1;93.0696:[C]1[C][C]=[C][C]([C])[C]1;95.048:[C]([C])[C][C]C([C])=O;95.0856:[C]1[C][C]=[C][C]([C])[C]1;109.0639:[C]([C])[C]([C])[C]C([C])=O;121.1011:[C]1[C][C]=C([C])[C]([C])[C]1[C];127.0736:[C]([C])[C][C]([C])OC([C])=O;153.0549:C([C])([C]([C]OC([C])=O)[C][C])=O;189.1284:[C]1[C][C]=C2[C][C][C][C](C([C])=O)C2([C])[C]1;205.1588:[C]1[C][C]=C2[C][C][C][C](C([C])=O)C2([C])[C]1[C];209.1162:[C]1[C]C(=[C])[C]([C])[C](C([C])=O)[C]1OC([C])=O;235.1355:[C]1[C][C]=C2[C][C][C]([C]([C]=O)C2([C])[C]1)OC([C])=O 264.172544628 CNP0317424 C16H24O3 81.0695:[C6H9]+;91.0555:[C7H9-2H]+;93.0696:[C7H9]+;95.048:[C6H9O-2H]+;95.0856:[C7H9+H]+H+;109.0639:[C7H11O-2H]+;121.1011:[C9H14-H]+;127.0736:[C7H10O2]+H+;153.0549:[C8H11O3-2H]+;189.1284:[C13H18O-H]+;205.1588:[C14H21O]+;209.1162:[C12H16O3]+H+;235.1355:[C14H18O3]+H+ UHFFFAOYSA RJCHAXHOUPHOOB 548.0786863498736 81.0695_313.0;91.0555_506.2;93.0696_286.4;95.048_406.3;95.0856_299.7;109.0639_392.9;121.1011_419.6;127.0736_279.7;153.0549_452.9;189.1284_326.3;205.1588_586.1;209.1162_999.0;235.1355_646.0 13 26 829 829_CNP0317424 0.9208022870205083 0.8647331500279758 InChI=1S/C16H24O3/c1-10(17)12-9-15(2,3)7-11-8-16(11,4)13(12)6-14(18)19-5/h11H,6-9H2,1-5H3 796.0;1308.0;1244.0;708.0;1044.0;348.0;1044.0;696.0;1408.0;696.0;1408.0;1308.0 2 81.0695:[C]1([C])[C]C1([C])[C];93.0696:[C]1([C][C][C])[C][C]1[C];95.048:C([C])(C([C])=[C][C])=O;95.0856:[C]1([C][C][C])[C][C]1[C];109.0639:[C]([C]C([C])([C])[C])[C]=O;121.1011:[C]1([C][C]([C])[C])[C]C1([C])[C];127.0736:[C]([C]C(=O)O[C])[C]([C])[C];153.0549:C([C])(C([C])=[C][C]C(=O)O[C])=O;189.1284:[C]12[C]C([C])([C])[C][C]=C([C][C]=O)C2([C])[C]1;205.1588:C([C])(C=1[C]C([C])([C])[C][C]2[C]C2([C])C1[C])=O;209.1162:C([C])(C([C])=C([C]C(=O)O[C])C1([C])[C][C]1)=O;235.1355:[C]12[C][C]([C])[C]C([C]=O)=C([C]C(=O)O[C])C2([C])[C]1 264.172544628 CNP0236791 C16H24O3 81.0695:[C6H8]+H+;93.0696:[C7H11-2H]+;95.048:[C6H7O]+;95.0856:[C7H11]+;109.0639:[C7H10O-H]+;121.1011:[C9H14-H]+;127.0736:[C7H10O2]+H+;153.0549:[C8H10O3-H]+;189.1284:[C13H17O]+;205.1588:[C14H21O]+;209.1162:[C12H16O3]+H+;235.1355:[C14H18O3]+H+ UHFFFAOYSA VYLMIBLQFMHGPL 546.457319292883 81.0695_313.0;93.0696_286.4;95.048_406.3;95.0856_299.7;109.0639_392.9;121.1011_419.6;127.0736_279.7;153.0549_452.9;189.1284_326.3;205.1588_586.1;209.1162_999.0;235.1355_646.0 12 26 829 829_CNP0236791 0.9200419664060505 0.864666291516901 InChI=1S/C16H24O3/c1-11-8-9-14(15(17)10-11)12(2)6-5-7-13(3)16(18)19-4/h7,10,12,14H,5-6,8-9H2,1-4H3 1044.0;1291.0;1091.0;696.0;796.0;348.0;796.0;348.0;796.0;696.0;1091.0;348.0 2 81.0695:[C]([C]C([C])=[C])[C];91.0555:[C]1[C]C([C])=[C][C][C]1;93.0696:[C]1[C]C([C])=[C][C][C]1;95.048:[C]1[C][C]=[C]C([C]1)=O;95.0856:[C]([C][C]=[C][C])[C][C];109.0639:[C]1[C]C([C])=[C]C([C]1)=O;121.1011:[C]1[C]C([C])=[C][C][C]1[C][C];127.0736:[C][C][C]=C([C])C(=O)O[C];189.1284:[C]([C][C]=[C][C])[C]([C])[C]1[C][C][C]=[C]C1=O;205.1588:[C]([C][C]=[C][C])[C]([C])[C]1[C][C]C([C])=[C]C1=O;209.1162:[C]([C][C]=C([C])C(=O)O[C])[C]([C])[C]([C])[C]=O;235.1355:[C]([C][C]=C([C])C(=O)O[C])[C][C]1[C][C][C]=[C]C1=O 264.172544628 CNP0288517 C16H24O3 81.0695:[C6H9]+;91.0555:[C7H9-2H]+;93.0696:[C7H9]+;95.048:[C6H6O]+H+;95.0856:[C7H12-H]+;109.0639:[C7H9O]+;121.1011:[C9H13]+;127.0736:[C7H11O2]+;189.1284:[C13H18O-H]+;205.1588:[C14H21O]+;209.1162:[C12H18O3-H]+;235.1355:[C14H18O3]+H+ UHFFFAOYSA OJRHQPUPEZWDBF 546.4150688914352 81.0695_313.0;91.0555_506.2;93.0696_286.4;95.048_406.3;95.0856_299.7;109.0639_392.9;121.1011_419.6;127.0736_279.7;189.1284_326.3;205.1588_586.1;209.1162_999.0;235.1355_646.0 12 26 829 829_CNP0288517 0.9264268676457635 0.8645132203691965 InChI=1S/C16H24O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-19-16(17)15-18-2/h3-9,14-15H2,1-2H3 448.0;696.0;696.0;796.0;908.0;696.0;1191.0;448.0;908.0;348.0;796.0 2 81.0695:[C]([C])[C][C]C#[C];91.0555:[C]([C])[C]C#CC#[C];93.0696:[C]([C])[C][C][C]C#[C];95.048:C([C])#CC#C[C][O];95.0856:[C]([C])[C][C][C]C#[C];109.0639:[C]([C])C#CC#C[C][O];121.1011:[C]([C])[C][C][C][C][C]C#[C];153.0549:C(#[C])C#C[C]OC([C]O[C])=O;205.1588:[C]([C])[C][C][C][C][C][C]C#CC#C[C]O[C];209.1162:[C]([C])[C][C]C#CC#C[C]OC([C]O[C])=O;235.1355:[C]([C])[C][C][C][C]C#CC#C[C]OC([C]O[C])=O 264.172544628 CNP0275464 C16H24O3 81.0695:[C6H8]+H+;91.0555:[C7H6]+H+;93.0696:[C7H10-H]+;95.048:[C6H4O+2H]+H+;95.0856:[C7H10]+H+;109.0639:[C7H6O+2H]+H+;121.1011:[C9H14-H]+;153.0549:[C8H7O3+H]+H+;205.1588:[C14H19O+H]+H+;209.1162:[C12H15O3+H]+H+;235.1355:[C14H19O3]+ UHFFFAOYSA VRBUUBUBJKCKMZ 546.3183374905019 81.0695_313.0;91.0555_506.2;93.0696_286.4;95.048_406.3;95.0856_299.7;109.0639_392.9;121.1011_419.6;153.0549_452.9;205.1588_586.1;209.1162_999.0;235.1355_646.0 11 26 829 829_CNP0275464 0.9099811333054475 0.8566720563143253 InChI=1S/C16H24O3/c1-10(17)13-8-15(3,4)6-12-7-16(12,5)14(13)9-19-11(2)18/h12H,6-9H2,1-5H3 796.0;1308.0;1244.0;808.0;1056.0;360.0;1044.0;696.0;1408.0;696.0;1408.0;1308.0 2 81.0695:[C]1([C])[C]C1([C])[C];93.0696:[C]1([C][C][C])[C][C]1[C];95.048:C([C])(C([C])=[C][C])=O;95.0856:[C]1([C][C][C])[C][C]1[C];109.0639:[C]([C]C([C])([C])[C])[C]=O;121.1011:[C]1([C][C]([C])[C])[C]C1([C])[C];127.0736:C([C])(=O)O[C][C][C]([C])[C];153.0549:C([C])(C([C])=[C][C]OC([C])=O)=O;189.1284:[C]12[C]C([C])([C])[C]C([C]=O)=C([C])C2([C])[C]1;205.1588:C([C])(C=1[C]C([C])([C])[C][C]2[C]C2([C])C1[C])=O;209.1162:C([C])(C([C])=C([C]OC([C])=O)C1([C])[C][C]1)=O;235.1355:[C]12[C]C([C])([C])[C]C([C]=O)=C([C]O[C]=O)C2([C])[C]1 264.172544628 CNP0185408 C16H24O3 81.0695:[C6H8]+H+;93.0696:[C7H11-2H]+;95.048:[C6H7O]+;95.0856:[C7H11]+;109.0639:[C7H10O-H]+;121.1011:[C9H14-H]+;127.0736:[C7H10O2]+H+;153.0549:[C8H10O3-H]+;189.1284:[C13H18O-H]+;205.1588:[C14H21O]+;209.1162:[C12H16O3]+H+;235.1355:[C14H18O3]+H+ UHFFFAOYSA QVZNWDPXVCEFOY 541.3632117509347 81.0695_313.0;93.0696_286.4;95.048_406.3;95.0856_299.7;109.0639_392.9;121.1011_419.6;127.0736_279.7;153.0549_452.9;189.1284_326.3;205.1588_586.1;209.1162_999.0;235.1355_646.0 12 26 829 829_CNP0185408 0.9118560670019458 0.8525433875670256 InChI=1S/C16H24O3/c1-10-6-5-8-16(3)9-7-12(14(17)13(10)16)11(2)15(18)19-4/h12-14,17H,1-2,5-9H2,3-4H3 1392.0;1244.0;1044.0;1056.0;1044.0;1244.0;796.0;696.0;1508.0;796.0;348.0;796.0;708.0 2 81.0695:[C](=[C])[C][C]([C])[C];91.0555:[C]1[C][C][C][C]C1=[C];93.0696:[C]1[C][C][C][C]C1=[C];95.048:[C][C][C]C(=[C])[C]=O;95.0856:[C]([C][C][C][C])[C]=[C];109.0639:[C]1[C][C][C]([C][C]1[C])[O];121.1011:[C]1[C][C]C([C])([C])[C]C1=[C];127.0736:[C][C][C]C(=[C])C(=O)O[C];131.0702:[C]([C])([C]C(=O)O[C])[C][O];189.1284:[C]1[C][C][C]2[C][C][C]([C]=[C])[C]([C]2C1=[C])[O];205.1588:[C]1[C][C]C2([C])[C][C][C]([C]=[C])[C]([C]2C1=[C])[O];209.1162:[C]1[C][C](C(=[C])C(=O)O[C])[C]([C]C1([C])[C])[O];235.1355:[C]1[C][C][C]2[C][C][C](C(=[C])C(=O)[O])[C]([C]2C1=[C])[O] 264.172544628 CNP0109189 C16H24O3 81.0695:[C6H8]+H+;91.0555:[C7H9-2H]+;93.0696:[C7H9]+;95.048:[C6H6O]+H+;95.0856:[C7H11]+;109.0639:[C7H11O-2H]+;121.1011:[C9H14-H]+;127.0736:[C7H10O2]+H+;131.0702:[C6H8O3+2H]+H+;189.1284:[C13H18O-H]+;205.1588:[C14H21O]+;209.1162:[C12H18O3-H]+;235.1355:[C14H18O3]+H+ UHFFFAOYSA QKJPFZYODFIADE 538.7541510761766 81.0695_313.0;91.0555_506.2;93.0696_286.4;95.048_406.3;95.0856_299.7;109.0639_392.9;121.1011_419.6;127.0736_279.7;131.0702_286.4;189.1284_326.3;205.1588_586.1;209.1162_999.0;235.1355_646.0 13 26 829 829_CNP0109189 0.9198028401140917 0.8525432607127963 InChI=1S/C16H24O3/c1-10-5-6-15(3)11(2)7-12(17)8-13(15)16(10,4)9-14(18)19/h7,10,13H,5-6,8-9H2,1-4H3,(H,18,19) 1144.0;1756.0;1492.0;796.0;1044.0;348.0;1044.0;696.0;1044.0;696.0;1244.0;796.0 2 81.0695:[C]([C])([C])[C]([C])[C];93.0696:C([C])(=[C])[C]([C])[C][C];95.048:[C]([C])=[C]C([C][C])=O;95.0856:[C]([C])[C]([C])C([C])=[C];109.0639:C([C])(=[C]C([C])=O)[C][C];121.1011:[C]1[C][C]([C])[C]([C])[C][C]1[C];127.0736:[C]([C])([C])[C]([C])[C]C(=O)[O];153.0549:C([C])([C][C][C]([C])[C]C(=O)[O])=O;189.1284:[C]1[C][C][C]([C])[C]2[C]C([C]=C([C])C12[C])=O;205.1588:[C]1[C][C]([C])[C]([C])[C]2[C]C([C]=C([C])C12[C])=O;209.1162:C1([C])=[C]C([C][C]([C]1[C])[C]([C])[C]C(=O)[O])=O;235.1355:[C]1[C][C]C([C])([C]C(=O)[O])[C]2[C]C([C]=[C]C12[C])=O 264.172544628 CNP0226041 C16H24O3 81.0695:[C6H10-H]+;93.0696:[C7H10-H]+;95.048:[C6H7O]+;95.0856:[C7H11]+;109.0639:[C7H9O]+;121.1011:[C9H15-2H]+;127.0736:[C7H12O2-H]+;153.0549:[C8H10O3-H]+;189.1284:[C13H18O-H]+;205.1588:[C14H21O]+;209.1162:[C12H16O3]+H+;235.1355:[C14H18O3]+H+ UHFFFAOYSA MJDNZVAXLBRIKN 538.75407091223 81.0695_313.0;93.0696_286.4;95.048_406.3;95.0856_299.7;109.0639_392.9;121.1011_419.6;127.0736_279.7;153.0549_452.9;189.1284_326.3;205.1588_586.1;209.1162_999.0;235.1355_646.0 12 26 829 829_CNP0226041 0.9253916256974993 0.852414979101674 InChI=1S/C16H24O3/c1-15(2,3)10-8-11(14(18)19-7)13(17)12(9-10)16(4,5)6/h8-9,17H,1-7H3 1324.0;896.0;1784.0;1584.0;796.0;1672.0;348.0;1224.0;448.0;1672.0;696.0 2 81.0695:[c]([c])C([C])([C])[C];91.0555:c([c])([c])C([C])([C])[C];93.0696:c([c])([c])C([C])([C])[C];95.048:c([c])([c][O])[C]([C])[C];95.0856:c([c])([c])C([C])([C])[C];109.0639:c([c])([c]C([C])([C])[C])[O];153.0549:[c]1[c]c(c([c][c]1)[O])C(=O)O[C];189.1284:c1([c][c]c(c([c]1)C([C])([C])[C])[O])[C]([C])[C];205.1588:c1([c][c]c(c([c]1)C([C])([C])[C])[O])C([C])([C])[C];209.1162:[c]1[c]c(c(c([c]1)C([C])([C])[C])[O])C(=O)O[C];235.1355:c1([c]c(c(c([c]1)C([C])([C])[C])[O])C(=O)O[C])[C][C] 264.172544628 CNP0251147 C16H24O3 81.0695:[C6H10-H]+;91.0555:[C7H9-2H]+;93.0696:[C7H9]+;95.048:[C6H8O-H]+;95.0856:[C7H11]+;109.0639:[C7H10O-H]+;153.0549:[C8H6O3+2H]+H+;189.1284:[C13H18O-H]+;205.1588:[C14H21O]+;209.1162:[C12H15O3+H]+H+;235.1355:[C14H18O3]+H+ UHFFFAOYSA QSGONIQEKLJPGV 538.6730049494804 81.0695_313.0;91.0555_506.2;93.0696_286.4;95.048_406.3;95.0856_299.7;109.0639_392.9;153.0549_452.9;189.1284_326.3;205.1588_586.1;209.1162_999.0;235.1355_646.0 11 26 829 829_CNP0251147 0.8946602539452311 0.8515527577527466 InChI=1S/C16H24O3/c1-11(8-15(18)19-5)6-7-14-12(2)9-13(17)10-16(14,3)4/h6-9,13-14,17H,10H2,1-5H3 1044.0;1772.0;1244.0;808.0;796.0;348.0;1044.0;696.0;1044.0;708.0;696.0;448.0 2 81.0695:[C](=[C])[C][C]([C])[C];91.0555:[C](=[C][C][C])[C][C][C];93.0696:[C](=[C])[C]C([C])([C])[C];95.048:[C]=[C]C([C])=[C][C]=O;95.0856:[C](=[C])[C]C([C])([C])[C];109.0639:[C](=[C])[C]C([C])=[C][C][O];121.1011:C1([C])=[C][C][C]C([C])([C])[C]1;127.0736:[C]=[C]C([C])=[C]C(=O)O[C];189.1284:[C](=[C][C]=[C])[C]1C([C])=[C][C]([C]C1([C])[C])[O];205.1588:[C](=[C]C([C])=[C])[C]1C([C])=[C][C]([C]C1([C])[C])[O];209.1162:[C](=[C]C([C])=[C]C(=O)O[C])[C]C([C])=[C][C][O];235.1355:[C](=[C][C]=[C]C(=O)O[C])[C]1[C]=[C][C]([C]C1([C])[C])[O] 264.172544628 CNP0139049 C16H24O3 81.0695:[C6H9]+;91.0555:[C7H9-2H]+;93.0696:[C7H11-2H]+;95.048:[C6H5O+H]+H+;95.0856:[C7H11]+;109.0639:[C7H9O]+;121.1011:[C9H13]+;127.0736:[C7H9O2+H]+H+;189.1284:[C13H18O-H]+;205.1588:[C14H21O]+;209.1162:[C12H16O3]+H+;235.1355:[C14H18O3]+H+ UHFFFAOYSA ZXRBSEUKBNWZJM 538.1281349315371 81.0695_313.0;91.0555_506.2;93.0696_286.4;95.048_406.3;95.0856_299.7;109.0639_392.9;121.1011_419.6;127.0736_279.7;189.1284_326.3;205.1588_586.1;209.1162_999.0;235.1355_646.0 12 26 829 829_CNP0139049 0.9019107030768615 0.850924692420216 InChI=1S/C16H24O3/c1-10-6-5-7-11(15(18)19-4)12-8-16(2,3)9-13(12)14(10)17/h6,11-13H,5,7-9H2,1-4H3 1044.0;1044.0;796.0;796.0;348.0;796.0;696.0;1044.0;696.0;1244.0;1144.0 2 81.0695:[C]([C][C][C])=[C][C];95.048:[C]([C][C])=C([C])[C]=O;95.0856:[C]1[C]C([C])([C])[C][C]1;109.0639:[C]1[C][C]([C])[C][C]1[C]=O;121.1011:[C]([C])[C]1[C]C([C])([C])[C][C]1;127.0736:[C]([C][C][C]C(=O)O[C])=[C];153.0549:[C]([C][C][C]C(=O)O[C])=[C][C]=O;189.1284:[C]=1[C][C][C][C]2[C]C([C])([C])[C][C]2C([C]1)=O;205.1588:[C]=1[C][C][C][C]2[C]C([C])([C])[C][C]2C(C1[C])=O;209.1162:[C]=1[C][C][C]([C][C]([C])C(C1[C])=O)C(=O)O[C];235.1355:[C]=1[C][C][C]([C]2[C][C]([C])[C][C]2C([C]1)=O)C(=O)O[C] 264.172544628 CNP0321285 C16H24O3 81.0695:[C6H9]+;95.048:[C6H8O-H]+;95.0856:[C7H12-H]+;109.0639:[C7H9O]+;121.1011:[C9H15-2H]+;127.0736:[C7H9O2+H]+H+;153.0549:[C8H9O3]+;189.1284:[C13H18O-H]+;205.1588:[C14H21O]+;209.1162:[C12H16O3]+H+;235.1355:[C14H18O3]+H+ UHFFFAOYSA SKDVDFOLTUIXCA 537.7312368850769 81.0695_313.0;95.048_406.3;95.0856_299.7;109.0639_392.9;121.1011_419.6;127.0736_279.7;153.0549_452.9;189.1284_326.3;205.1588_586.1;209.1162_999.0;235.1355_646.0 11 26 829 829_CNP0321285 0.9166998760226784 0.8505186553008647 InChI=1S/C16H24O3/c1-15(2,3)11-8-10(14(18)19-7)9-12(13(11)17)16(4,5)6/h8-9,17H,1-7H3 1324.0;896.0;1784.0;1584.0;796.0;1672.0;348.0;1572.0;448.0;1672.0;696.0 2 81.0695:[c]([c])C([C])([C])[C];91.0555:c([c])([c])C([C])([C])[C];93.0696:c([c])([c])C([C])([C])[C];95.048:c([c])([c][O])[C]([C])[C];95.0856:[c][c][c]C([C])([C])[C];109.0639:c([c])([c]C([C])([C])[C])[O];153.0549:c1([c][c]c([c][c]1)[O])C(=O)O[C];189.1284:[c]1[c]c(c(c([c]1)C([C])([C])[C])[O])[C]([C])[C];205.1588:[c]1[c]c(c(c([c]1)C([C])([C])[C])[O])C([C])([C])[C];209.1162:c1([c][c]c(c([c]1)C([C])([C])[C])[O])C(=O)O[C];235.1355:c1([c]c(c(c([c]1)C([C])([C])[C])[O])[C][C])C(=O)O[C] 264.172544628 CNP0084722 C16H24O3 81.0695:[C6H10-H]+;91.0555:[C7H9-2H]+;93.0696:[C7H9]+;95.048:[C6H8O-H]+;95.0856:[C7H10]+H+;109.0639:[C7H10O-H]+;153.0549:[C8H6O3+2H]+H+;189.1284:[C13H18O-H]+;205.1588:[C14H21O]+;209.1162:[C12H15O3+H]+H+;235.1355:[C14H18O3]+H+ UHFFFAOYSA UPVYFJALDJUSOV 537.4746467962536 81.0695_313.0;91.0555_506.2;93.0696_286.4;95.048_406.3;95.0856_299.7;109.0639_392.9;153.0549_452.9;189.1284_326.3;205.1588_586.1;209.1162_999.0;235.1355_646.0 11 26 829 829_CNP0084722 0.8941039022816238 0.8461497372743999 InChI=1S/C16H24O3/c1-9-6-13(19-11(3)18)15-14(12(9)8-17)10(2)7-16(15,4)5/h8-10,13,15H,6-7H2,1-5H3 1392.0;1656.0;1408.0;808.0;1044.0;360.0;1308.0;696.0;1044.0;696.0;1044.0;1308.0 2 81.0695:[C]([C])C([C])([C])[C];93.0696:[C]1[C]C([C])([C])[C][C]1;95.048:[C]([C])([C])C([C]=O)=[C];95.0856:[C]1[C]C([C])([C])[C][C]1;109.0639:[C]([C])C([C]=O)=[C][C][C];121.1011:[C]1([C])[C]C([C])([C])[C]C1=[C];127.0736:[C]([C])([C][C]OC([C])=O)[C];153.0549:C([C])(=O)O[C]([C])[C][C]=[C][C]=O;189.1284:[C]1[C][C][C]2C([C]([C])[C]C2([C])[C])=C1[C]=O;205.1588:[C]1([C])[C][C][C]2C([C]([C])[C]C2([C])[C])=C1[C]=O;209.1162:[C]1([C])[C][C]([C]C([C][C])=C1[C]=O)OC([C])=O;235.1355:[C]1[C][C]([C]2C([C][C]C2([C])[C])=C1[C]=O)OC([C])=O 264.172544628 CNP0188438 C16H24O3 81.0695:[C6H9]+;93.0696:[C7H10-H]+;95.048:[C6H7O]+;95.0856:[C7H10]+H+;109.0639:[C7H9O]+;121.1011:[C9H13]+;127.0736:[C7H10O2]+H+;153.0549:[C8H8O3]+H+;189.1284:[C13H18O-H]+;205.1588:[C14H21O]+;209.1162:[C12H16O3]+H+;235.1355:[C14H18O3]+H+ UHFFFAOYSA HAEYAYBKSHUKRO 534.713763588671 81.0695_313.0;93.0696_286.4;95.048_406.3;95.0856_299.7;109.0639_392.9;121.1011_419.6;127.0736_279.7;153.0549_452.9;189.1284_326.3;205.1588_586.1;209.1162_999.0;235.1355_646.0 12 26 829 829_CNP0188438 0.9031223120782135 0.8438442744135469 InChI=1S/C16H24O3/c1-11-6-5-8-15(3)9-7-13(10-16(11,15)18)12(2)14(17)19-4/h13,18H,1-2,5-10H2,3-4H3 1044.0;1592.0;1592.0;796.0;1056.0;348.0;1392.0;796.0;1044.0;708.0;1056.0;696.0 2 81.0695:[C][C][C]([C])[C]=[C];93.0696:[C]([C][C][C][C])[C]=[C];95.048:C(=[C])([C]([C])[C])[C]=O;95.0856:[C]([C][C][C][C])[C]=[C];109.0639:[C]1[C][C][C][C](C1=[C])[O];121.1011:[C]1[C][C]C([C])([C])[C]C1=[C];127.0736:C(=[C])([C]([C])[C])C(=O)O[C];153.0549:C(=[C])([C]([C])[C][C][O])C(=O)O[C];189.1284:[C]1[C][C][C]2[C][C][C]([C]C2(C1=[C])[O])[C]=[C];205.1588:[C]1[C][C]C2([C])[C][C][C]([C]C2(C1=[C])[O])[C]=[C];209.1162:[C]1[C][C]([C][C](C1([C])[C])[O])C(=[C])C(=O)O[C];235.1355:[C]1[C][C][C]2[C][C][C]([C]C2(C1=[C])[O])C(=[C])C(=O)[O] 264.172544628 CNP0245260 C16H24O3 81.0695:[C6H9]+;93.0696:[C7H11-2H]+;95.048:[C6H6O]+H+;95.0856:[C7H11]+;109.0639:[C7H9O]+;121.1011:[C9H12]+H+;127.0736:[C7H10O2]+H+;153.0549:[C8H11O3-2H]+;189.1284:[C13H18O-H]+;205.1588:[C14H21O]+;209.1162:[C12H18O3-H]+;235.1355:[C14H18O3]+H+ UHFFFAOYSA OHYLACJGRYJNFY 533.2568551139233 81.0695_313.0;93.0696_286.4;95.048_406.3;95.0856_299.7;109.0639_392.9;121.1011_419.6;127.0736_279.7;153.0549_452.9;189.1284_326.3;205.1588_586.1;209.1162_999.0;235.1355_646.0 12 26 829 829_CNP0245260 0.9150313248883937 0.8387567169782224 InChI=1S/C16H24O3/c1-10(2)11-8-13-12(15(18)19-4)6-5-7-16(13,3)14(17)9-11/h11,14,17H,1,5-9H2,2-4H3 796.0;1492.0;1244.0;1044.0;796.0;1244.0;348.0;1144.0;696.0;1408.0;696.0;1144.0 2 81.0695:C(=[C])([C])[C]([C])[C];91.0555:[C]1[C][C][C]([C])[C]=[C]1;93.0696:[C]1[C][C][C]([C])[C]=[C]1;95.048:[C](=[C])[C]([C])[C][C][O];95.0856:[C]1[C][C][C]([C])[C]=[C]1;109.0639:[C]1[C][C][C]([C])[C]([C]1)[O];127.0736:[C]([C])C(=[C][C])C(=O)O[C];153.0549:[C](=[C]C(=O)O[C])C([C])([C])[C][O];189.1284:[C]1[C][C]C2([C])C([C][C]([C][C]2[O])[C]=[C])=[C]1;205.1588:[C]1[C][C]C2([C])C([C][C]([C][C]2[O])C(=[C])[C])=[C]1;209.1162:[C]1[C][C][C]2C([C][C][C][C]2[O])=C1C(=O)O[C];235.1355:[C]1[C][C][C]2C([C][C]([C][C]2[O])[C]=[C])=C1C(=O)O[C] 264.172544628 CNP0102909 C16H24O3 81.0695:[C6H10-H]+;91.0555:[C7H9-2H]+;93.0696:[C7H9]+;95.048:[C6H9O-2H]+;95.0856:[C7H9+H]+H+;109.0639:[C7H10O-H]+;127.0736:[C7H9O2+H]+H+;153.0549:[C8H10O3-H]+;189.1284:[C13H18O-H]+;205.1588:[C14H21O]+;209.1162:[C12H16O3]+H+;235.1355:[C14H18O3]+H+ UHFFFAOYSA RIIQKSOAGNZANU 530.0418367030227 81.0695_313.0;91.0555_506.2;93.0696_286.4;95.048_406.3;95.0856_299.7;109.0639_392.9;127.0736_279.7;153.0549_452.9;189.1284_326.3;205.1588_586.1;209.1162_999.0;235.1355_646.0 12 26 829 829_CNP0102909 0.9005112465677733 0.8359862752111795 InChI=1S/C16H24O3/c1-10-4-7-13-11(8-10)5-6-12-9-19-16(3,18)14(17)15(12,13)2/h5-6,10-13,18H,4,7-9H2,1-3H3 1044.0;1408.0;1492.0;796.0;1404.0;796.0;1256.0;1492.0;1044.0;796.0;708.0;696.0;696.0 2 81.0695:[C]1[C][C][C][C][C]1;93.0696:[C]1[C][C][C][C]([C])[C]1;95.048:[C]([C])[C][C]([C])[C]=O;95.0856:[C]1[C][C]([C])[C][C][C]1;109.0639:[C](=[C])[C]([C])[C]([C])[C]=O;121.1011:[C]=[C][C]1[C][C]([C])[C][C][C]1;127.0736:[C]1[C]O[C]([C])C([C]1[C])=O;131.0702:[C]([C])C(C([C])([O])O[C])=O;153.0549:[C](=[C])[C]1[C]OC([C])(C([C]1)=O)[O];189.1284:[C]1=[C][C]2[C][C]([C])[C][C][C]2C([C])([C]1)[C]=O;205.1588:[C]1=[C][C]2[C][C]([C])[C][C][C]2C([C])([C]1[C])[C]=O;209.1162:[C]1=[C][C][C]([C])C2([C])[C]1[C]OC([C])(C2=O)[O];235.1355:[C]1=[C][C]2[C][C][C][C][C]2[C]3[C]1[C]OC([C])(C3=O)[O] 264.172544628 CNP0285648 C16H24O3 81.0695:[C6H9]+;93.0696:[C7H10-H]+;95.048:[C6H8O-H]+;95.0856:[C7H12-H]+;109.0639:[C7H8O]+H+;121.1011:[C9H14-H]+;127.0736:[C7H8O2+2H]+H+;131.0702:[C6H9O3+H]+H+;153.0549:[C8H9O3]+;189.1284:[C13H18O-H]+;205.1588:[C14H20O]+H+;209.1162:[C12H16O3]+H+;235.1355:[C14H18O3]+H+ UHFFFAOYSA PRGXUBLCBUSLOT 528.2910906130569 81.0695_313.0;93.0696_286.4;95.048_406.3;95.0856_299.7;109.0639_392.9;121.1011_419.6;127.0736_279.7;131.0702_286.4;153.0549_452.9;189.1284_326.3;205.1588_586.1;209.1162_999.0;235.1355_646.0 13 26 829 829_CNP0285648 0.8989782318896231 0.8312065661135147 InChI=1S/C16H24O3/c1-11-5-7-15(13(3)16(18)19-4)10-9-14(11)8-6-12(2)17/h9,11,15H,3,5-8,10H2,1-2,4H3 1044.0;1244.0;796.0;708.0;348.0;1044.0;696.0;796.0;696.0;796.0;696.0 2 81.0695:[C][C]=C([C])[C][C];93.0696:[C][C][C]([C])C([C])=[C];95.048:[C]([C]C([C])=O)[C]=[C];95.0856:[C][C][C]([C])C([C])=[C];109.0639:[C]([C]C([C])=O)[C]=[C][C];121.1011:[C]1[C][C]([C])C([C])=[C][C][C]1;127.0736:C(=[C])([C]([C])[C])C(=O)O[C];189.1284:[C]1[C][C]([C])C([C][C])=[C][C][C]1C(=[C])[C]=O;205.1588:[C]1[C][C]([C])C([C][C]C([C])=O)=[C][C][C]1[C]=[C];209.1162:[C]([C]C([C])=O)[C]=[C][C][C]C(=[C])C(=O)O[C];235.1355:[C]1[C][C]C([C][C][C]=O)=[C][C][C]1C(=[C])C(=O)O[C] 264.172544628 CNP0281207 C16H24O3 81.0695:[C6H9]+;93.0696:[C7H11-2H]+;95.048:[C6H8O-H]+;95.0856:[C7H11]+;109.0639:[C7H10O-H]+;121.1011:[C9H14-H]+;127.0736:[C7H10O2]+H+;189.1284:[C13H17O]+;205.1588:[C14H21O]+;209.1162:[C12H16O3]+H+;235.1355:[C14H18O3]+H+ UHFFFAOYSA JZZHOKITGPASIG 525.2706131161259 81.0695_313.0;93.0696_286.4;95.048_406.3;95.0856_299.7;109.0639_392.9;121.1011_419.6;127.0736_279.7;189.1284_326.3;205.1588_586.1;209.1162_999.0;235.1355_646.0 11 26 829 829_CNP0281207 0.9019287291756678 0.8299136519239855 InChI=1S/C16H24O3/c1-10-5-6-13-16(3,19-13)8-7-12-11(10)9-15(12,2)14(17)18-4/h11-13H,1,5-9H2,2-4H3 1044.0;1244.0;1044.0;796.0;1044.0;348.0;1044.0;796.0;796.0;696.0;1044.0;696.0 2 81.0695:[C]1[C][C]([C])[C]1[C];91.0555:[C](=[C])[C]1[C][C]([C])[C]1;93.0696:[C](=[C])[C]1[C][C]([C])[C]1;95.048:[C]([C][C]=[C])[C]1[C]O1;95.0856:[C][C][C]1[C][C][C]1[C];109.0639:[C]([C][C]=[C])[C]1[C]([C])O1;121.1011:C(=[C])([C])[C]1[C][C]([C])[C]1[C];127.0736:[C]1[C]C([C])([C]1)C(=O)O[C];189.1284:[C]1[C]C(=[C])[C]2[C][C][C]2[C][C]C3([C])[C]1O3;205.1588:[C]1[C]C(=[C])[C]2[C][C]([C])[C]2[C][C]C3([C])[C]1O3;209.1162:[C]([C][C]1[C][C]C1([C])C(=O)O[C])C2([C])[C]O2;235.1355:[C]1[C]C(=[C])[C]2[C][C]([C]2[C][C][C]3[C]1O3)C(=O)O[C] 264.172544628 CNP0210727 C16H24O3 81.0695:[C6H9]+;91.0555:[C7H9-2H]+;93.0696:[C7H9]+;95.048:[C6H7O]+;95.0856:[C7H11]+;109.0639:[C7H10O-H]+;121.1011:[C9H13]+;127.0736:[C7H10O2]+H+;189.1284:[C13H18O-H]+;205.1588:[C14H21O]+;209.1162:[C12H18O3-H]+;235.1355:[C14H18O3]+H+ UHFFFAOYSA IPTFNKWEUGPSTE 524.4535721341039 81.0695_313.0;91.0555_506.2;93.0696_286.4;95.048_406.3;95.0856_299.7;109.0639_392.9;121.1011_419.6;127.0736_279.7;189.1284_326.3;205.1588_586.1;209.1162_999.0;235.1355_646.0 12 26 829 829_CNP0210727 0.9004666326917605 0.8282730317689398 InChI=1S/C16H24O3/c1-11(2)5-6-12-13(9-10-16(3,4)19)15(18)8-7-14(12)17/h5,9-10,15,18-19H,6-8H2,1-4H3 960.0;1244.0;1044.0;1308.0;808.0;1144.0;1056.0;348.0;960.0;696.0;1144.0;896.0 2 81.0695:[C]([C]=C([C])[C])[C];91.0555:[C]([C]=C([C])[C])[C]=[C];93.0696:[C]([C]=C([C])[C])[C]=[C];95.048:[C]([C]=[C][C])[C][C]=O;95.0856:[C]([C]=C([C])[C])[C]=[C];109.0639:[C]([C]=C([C])[C])[C][C]=O;121.1011:[C]([C]=C([C])[C])[C]=[C][C]=[C];127.0736:[C]1[C]C(C([C])=[C][C]1[O])=O;189.1284:[C]([C]=C([C])[C])C1=C([C]=[C])[C][C][C]C1=O;205.1588:[C]([C]=C([C])[C])[C]=C([C]=[C]C([C])([C])[O])[C][C];209.1162:[C]1[C]C(C([C])=C([C]=[C]C([C])([C])[O])[C]1[O])=O;235.1355:[C]([C]=[C])C1=C([C]=[C]C([C])([C])[O])[C]([C][C]C1=O)[O] 264.172544628 CNP0174487 C16H24O3 81.0695:[C6H9]+;91.0555:[C7H9-2H]+;93.0696:[C7H9]+;95.048:[C6H6O]+H+;95.0856:[C7H9+H]+H+;109.0639:[C7H9O]+;121.1011:[C9H11+H]+H+;127.0736:[C7H8O2+2H]+H+;189.1284:[C13H15O+H]+H+;205.1588:[C14H20O]+H+;209.1162:[C12H17O3]+;235.1355:[C14H18O3]+H+ UHFFFAOYSA RTSLFDJEKOAUBR 523.4168027077495 81.0695_313.0;91.0555_506.2;93.0696_286.4;95.048_406.3;95.0856_299.7;109.0639_392.9;121.1011_419.6;127.0736_279.7;189.1284_326.3;205.1588_586.1;209.1162_999.0;235.1355_646.0 12 26 829 829_CNP0174487 0.8970095892913573 0.8267633284669551 InChI=1S/C16H24O3/c1-4-19-14-5-10-8-18-9-13(10)15(17)12-7-16(2,3)6-11(12)14/h8-9,11-12,14-15,17H,4-7H2,1-3H3 1044.0;1044.0;1156.0;1056.0;796.0;920.0;696.0;1244.0;360.0;1256.0;1920.0 2 81.0695:[C]1[C][C]([C])[C][C]1;95.048:c1([C][C])[c]o[c][c]1;95.0856:[C]1[C]C([C])([C])[C][C]1;109.0639:[C]1[C][C]([C])[C][C]1[C][O];121.1011:[C]1([C]C([C])([C])[C][C]1)[C][C];127.0736:[C]([C])O[C][C][c][c][C][O];153.0549:c1([C][C]O[C])[c]o[c]c1[C][O];189.1284:c1([C])[c]o[c]c1[C][C]2[C]C([C])([C])[C][C]2;205.1588:c12[C][C][C]3[C]C([C])([C])[C][C]3[C]c2[c]o[c]1;209.1162:[C]([C])O[C]1[C]c2[c]o[c]c2[C]([C]([C])[C]1)[O];235.1355:c12[C][C]([C]3[C]C([C])([C])[C][C]3[C](c2[c]o[c]1)[O])[O] 264.172544628 CNP0106362 C16H24O3 81.0695:[C6H9]+;95.048:[C6H5O+H]+H+;95.0856:[C7H12-H]+;109.0639:[C7H11O-2H]+;121.1011:[C9H15-2H]+;127.0736:[C7H10O2]+H+;153.0549:[C8H9O3]+;189.1284:[C13H16O]+H+;205.1588:[C14H18O+2H]+H+;209.1162:[C12H16O3]+H+;235.1355:[C14H19O3]+ UHFFFAOYSA LKVGLKSHOUPBIP 522.4627645523908 81.0695_313.0;95.048_406.3;95.0856_299.7;109.0639_392.9;121.1011_419.6;127.0736_279.7;153.0549_452.9;189.1284_326.3;205.1588_586.1;209.1162_999.0;235.1355_646.0 11 26 829 829_CNP0106362 0.8825833487687819 0.8249743417980716 InChI=1S/C16H24O3/c1-2-3-4-5-15(18)12-16(19)11-8-13-6-9-14(17)10-7-13/h6-7,9-10,15,17-18H,2-5,8,11-12H2,1H3 808.0;808.0;1572.0;448.0;1784.0;908.0;1584.0;448.0;448.0;348.0;796.0 2 81.0695:[C]([C])[C][C][C][C];91.0555:[c]1[c]c([c][c][c]1)[C];93.0696:[c][c]c([c][c])[C][C];95.048:[c]1[c][c][c][c]c1[O];95.0856:[C]([C])[C][C][C][C][C];109.0639:[c]1[c]c([c][c]c1[O])[C];127.0736:[C]([C])[C][C][C]([C][C]=O)[O];189.1284:[C]([C])[C][C][C][C][C]C([C][C]c([c])[c])=O;205.1588:[C]([C])[C][C][C][C][C]C([C][C]c([c])[c][c])=O;209.1162:[c]1[c]c([c][c]c1[O])[C][C]C([C][C]([C])[O])=O;235.1355:[C]([C])[C][C]([C]C([C][C]c1[c][c]c([c][c]1)[O])=O)[O] 264.172544628 CNP0096627 C16H24O3 81.0695:[C6H10-H]+;91.0555:[C7H5+H]+H+;93.0696:[C7H8]+H+;95.048:[C6H5O+H]+H+;95.0856:[C7H13-2H]+;109.0639:[C7H7O+H]+H+;127.0736:[C7H12O2-H]+;189.1284:[C13H19O-2H]+;205.1588:[C14H20O]+H+;209.1162:[C12H15O3+H]+H+;235.1355:[C14H19O3]+ UHFFFAOYSA FRMHHBSZEGRPOM 521.332236759745 81.0695_313.0;91.0555_506.2;93.0696_286.4;95.048_406.3;95.0856_299.7;109.0639_392.9;127.0736_279.7;189.1284_326.3;205.1588_586.1;209.1162_999.0;235.1355_646.0 11 26 829 829_CNP0096627 0.8946986039188829 0.8207216272924713 InChI=1S/C16H24O3/c1-11-6-5-8-16(3)14(18)12(10-13(17)19-4)7-9-15(11,16)2/h10-11H,5-9H2,1-4H3 1592.0;1392.0;796.0;1492.0;348.0;1492.0;696.0;1492.0;696.0;1244.0;1639.0 2 81.0695:[C]([C])([C])[C]([C])[C];95.048:[C]([C])([C])[C]([C])[C]=O;95.0856:[C]([C])[C]([C])[C]([C])[C];109.0639:[C]([C])[C]([C])[C]([C])[C]=O;121.1011:[C]1[C][C][C]([C])C([C])([C])[C]1;127.0736:[C][C]C(=[C][C]O[C])[C]=O;153.0549:[C](=[C]C(=O)O[C])C([C]([C])[C])=O;189.1284:[C]1[C][C]C2([C])C(C([C][C]C2([C])[C]1)=[C])=O;205.1588:[C]1[C][C]C2([C])C(C([C][C]C2([C])[C]1[C])=[C])=O;209.1162:[C]1[C]C(=[C]C(=O)O[C])C(C([C])([C])[C]1[C])=O;235.1355:[C]1[C][C]C2([C])C(C([C][C][C]2[C]1)=[C]C(=O)O[C])=O 264.172544628 CNP0198126 C16H24O3 81.0695:[C6H11-2H]+;95.048:[C6H8O-H]+;95.0856:[C7H12-H]+;109.0639:[C7H10O-H]+;121.1011:[C9H15-2H]+;127.0736:[C7H8O2+2H]+H+;153.0549:[C8H9O3]+;189.1284:[C13H18O-H]+;205.1588:[C14H21O]+;209.1162:[C12H16O3]+H+;235.1355:[C14H18O3]+H+ UHFFFAOYSA CJQOKVDQHHONIF 518.64478691655 81.0695_313.0;95.048_406.3;95.0856_299.7;109.0639_392.9;121.1011_419.6;127.0736_279.7;153.0549_452.9;189.1284_326.3;205.1588_586.1;209.1162_999.0;235.1355_646.0 11 26 829 829_CNP0198126 0.8988752334695365 0.8198567560101628 InChI=1S/C16H24O3/c1-9-5-6-11-10(14(18)19-4)7-12-13(17)15(2,3)8-16(9,11)12/h7,9,11-13,17H,5-6,8H2,1-4H3 1392.0;1492.0;1492.0;796.0;348.0;1392.0;696.0;1856.0;696.0;1144.0;1144.0 2 81.0695:[C]([C])([C])[C][C][C];93.0696:[C]1[C][C]([C])[C]([C]1)[C];95.0856:[C]([C])([C])[C]([C])[C][C];109.0639:[C]1([C][C][C]C1([C])[C])[O];121.1011:[C]1[C][C]([C])[C]2[C]1[C]=[C][C]2;127.0736:[C]([C])[C]C(=[C])C(=O)O[C];153.0549:C(=[C][C][C][O])([C][C])C(=O)O[C];189.1284:[C]1[C][C]C23[C]C([C])([C])[C]([C]3[C]=[C][C]12)[O];205.1588:[C]1[C][C]([C])C23[C]C([C])([C])[C]([C]3[C]=[C][C]12)[O];209.1162:C1(=[C][C]2[C](C([C])([C])[C][C]2[C]1)[O])C(=O)O[C];235.1355:[C]1[C][C]C23[C][C]([C])[C]([C]3[C]=C([C]12)C(=O)O[C])[O] 264.172544628 CNP0390483 C16H24O3 81.0695:[C6H9]+;93.0696:[C7H10-H]+;95.0856:[C7H11]+;109.0639:[C7H11O-2H]+;121.1011:[C9H11+H]+H+;127.0736:[C7H9O2+H]+H+;153.0549:[C8H10O3-H]+;189.1284:[C13H18O-H]+;205.1588:[C14H21O]+;209.1162:[C12H16O3]+H+;235.1355:[C14H18O3]+H+ UHFFFAOYSA ZOFNLFXDQSATBP 518.0982423062867 81.0695_313.0;93.0696_286.4;95.0856_299.7;109.0639_392.9;121.1011_419.6;127.0736_279.7;153.0549_452.9;189.1284_326.3;205.1588_586.1;209.1162_999.0;235.1355_646.0 11 26 829 829_CNP0390483 0.8920010367064469 0.8105385221455906 InChI=1S/C16H24O3/c1-11-5-4-6-12(2)9-15-13(8-7-11)14(10-18-3)16(17)19-15/h5,9,13-15H,4,6-8,10H2,1-3H3 796.0;1244.0;1044.0;1504.0;796.0;1504.0;796.0;1256.0;1504.0;1044.0;1256.0;1056.0;796.0;696.0 2 81.0695:[C]([C])=C([C])[C][C];91.0555:[C]([C][C]C([C])=[C])=[C];93.0696:[C]([C][C]C([C])=[C])=[C];95.048:C([C])([C])=[C][C]([C])[O];95.0856:[C]([C][C])=C([C])[C][C];109.0639:[C]([C])C([C])=[C][C]([C])[O];121.1011:[C]([C][C]C([C])=[C])=C([C])[C];127.0736:[C]([C])[C]1[C]([C])C(=O)O[C]1;131.0702:[C]([C])[C]([C]O[C])C(=O)[O];153.0549:[C]=[C][C]1[C][C]([C]O[C])C(=O)O1;189.1284:[C]=1[C][C]C([C])=[C][C]([C]([C][C]C1[C])[C])[O];205.1588:[C]=1[C][C]C([C])=[C][C][C]([C][C][C]1)[C][C]O[C];209.1162:[C]([C])C([C])=[C][C]1[C]([C])[C]([C]O[C])C(=O)O1;235.1355:[C]=1[C][C][C]=[C][C]2[C]([C][C][C]1)[C]([C]O[C])C(=O)O2 264.172544628 CNP0299018 C16H24O3 81.0695:[C6H10-H]+;91.0555:[C7H9-2H]+;93.0696:[C7H9]+;95.048:[C6H8O-H]+;95.0856:[C7H12-H]+;109.0639:[C7H10O-H]+;121.1011:[C9H14-H]+;127.0736:[C7H8O2+2H]+H+;131.0702:[C6H9O3+H]+H+;153.0549:[C8H9O3]+;189.1284:[C13H19O-2H]+;205.1588:[C14H21O]+;209.1162:[C12H18O3-H]+;235.1355:[C14H18O3]+H+ UHFFFAOYSA KYCSEGOZBNEMHU 512.2097007394304 81.0695_313.0;91.0555_506.2;93.0696_286.4;95.048_406.3;95.0856_299.7;109.0639_392.9;121.1011_419.6;127.0736_279.7;131.0702_286.4;153.0549_452.9;189.1284_326.3;205.1588_586.1;209.1162_999.0;235.1355_646.0 14 26 829 829_CNP0299018 0.881771904815217 0.8090670618198009 InChI=1S/C16H24O3/c1-14-10-7-5-3-2-4-6-8-11-15(17)12-9-13-16(18)19-14/h2-3,5,7,9,13-15,17H,4,6,8,10-12H2,1H3 696.0;1256.0;796.0;1056.0;696.0;808.0;796.0;696.0;1244.0;1068.0;1056.0;696.0;796.0 2 81.0695:[C](=[C][C])[C]=[C][C];91.0555:[C]=[C][C][C][C][C][C];93.0696:[C](=[C][C][C])[C]=[C][C];95.048:[C](=[C])[C]=[C][C][C][O];95.0856:[C](=[C][C][C])[C]=[C][C];109.0639:[C](=[C])[C]=[C][C][C]([C])[O];121.1011:[C](=[C][C][C][C][C])[C]=[C][C];127.0736:[C][C]=[C]C(=O)O[C]([C])[C];153.0549:[C]([C])[C]([C][C]=[C]C(=O)O[C])[O];189.1284:[C](=[C][C][C][C][C][C][C][C]=[C][C]=O)[C]=[C];205.1588:[C](=[C][C][C][C][C][C]([C][C]=[C])[O])[C]=[C][C][C];209.1162:[C](=[C])[C]=[C][C][C]([C])OC([C]=[C][C][C][O])=O;235.1355:[C](=[C])[C]=[C][C][C]([C])OC([C]=[C][C][C]([C][C])[O])=O 264.172544628 CNP0229675 C16H24O3 81.0695:[C6H8]+H+;91.0555:[C7H9-2H]+;93.0696:[C7H10-H]+;95.048:[C6H7O]+;95.0856:[C7H10]+H+;109.0639:[C7H10O-H]+;121.1011:[C9H14-H]+;127.0736:[C7H10O2]+H+;153.0549:[C8H11O3-2H]+;189.1284:[C13H16O]+H+;205.1588:[C14H21O]+;209.1162:[C12H16O3]+H+;235.1355:[C14H20O3-H]+ UHFFFAOYSA IKJZVOVTPXBUBG 511.2798297554733 81.0695_313.0;91.0555_506.2;93.0696_286.4;95.048_406.3;95.0856_299.7;109.0639_392.9;121.1011_419.6;127.0736_279.7;153.0549_452.9;189.1284_326.3;205.1588_586.1;209.1162_999.0;235.1355_646.0 13 26 829 829_CNP0229675 0.8765270916981707 0.8053818137909746 InChI=1S/C16H24O3/c1-11-6-5-7-12(2)16(11,3)9-8-13-10-14(17)19-15(13)18-4/h6,10,12,15H,5,7-9H2,1-4H3 1044.0;1044.0;1244.0;1056.0;1256.0;708.0;796.0;696.0;696.0;796.0;1168.0;1508.0 2 81.0695:[C]([C][C][C][C])=[C];93.0696:C([C])(=[C])[C]([C])[C][C];95.048:[C][C]C(=[C])[C]O[C];95.0856:[C]([C][C][C][C])=[C][C];121.1011:[C]=1[C][C][C]([C])C([C])([C])[C]1;127.0736:[C][C]C(=[C][C]=O)[C]O[C];131.0702:[C][C][C][C](O[C])O[C]=O;153.0549:[C]([C]C1=[C]C(=O)O[C]1O[C])[C];189.1284:[C]=1[C][C][C]([C])C([C])([C][C][C]=[C][C]=O)[C]1;205.1588:[C]=1[C][C][C]([C])C([C])([C][C][C]=[C][C]=O)C1[C];209.1162:[C]([C]C1=[C]C(=O)O[C]1O[C])[C]([C])C([C])=[C];235.1355:[C]=1[C][C][C]C([C])([C][C]C2=[C]C(=O)O[C]2O[C])[C]1 264.172544628 CNP0264592 C16H24O3 81.0695:[C6H9]+;93.0696:[C7H11-2H]+;95.048:[C6H9O-2H]+;95.0856:[C7H12-H]+;121.1011:[C9H14-H]+;127.0736:[C7H9O2+H]+H+;131.0702:[C6H8O3+2H]+H+;153.0549:[C8H9O3]+;189.1284:[C13H17O]+;205.1588:[C14H20O]+H+;209.1162:[C12H16O3]+H+;235.1355:[C14H18O3]+H+ UHFFFAOYSA DZSUWOKNOCVBCU 508.9509832683268 81.0695_313.0;93.0696_286.4;95.048_406.3;95.0856_299.7;121.1011_419.6;127.0736_279.7;131.0702_286.4;153.0549_452.9;189.1284_326.3;205.1588_586.1;209.1162_999.0;235.1355_646.0 12 26 829 829_CNP0264592 0.8743243192795838 0.8028080338343474 InChI=1S/C16H24O3/c1-11(15(18)19-3)12-6-8-16(2)7-4-5-13(10-17)14(16)9-12/h5,12,14,17H,1,4,6-10H2,2-3H3 1044.0;1244.0;1044.0;796.0;1056.0;348.0;1044.0;1044.0;1044.0;708.0;1044.0;696.0 2 81.0695:[C][C][C]([C])[C]=[C];91.0555:[C]=1[C][C][C]([C])[C][C]1;93.0696:[C]=1[C][C][C]([C])[C][C]1;95.048:C(=[C])([C]([C])[C])[C]=O;95.0856:[C]1[C][C][C][C][C]1[C];109.0639:[C]=1[C][C][C][C]C1[C][O];121.1011:[C]=1[C][C]C([C])([C])[C]([C])[C]1;127.0736:C(=[C])([C]([C])[C])C(=O)O[C];189.1284:[C]=1[C][C][C]2[C][C][C]([C][C]2C1[C][O])[C]=[C];205.1588:[C]=1[C][C]C2([C])[C][C][C]([C][C]2C1[C][O])[C]=[C];209.1162:[C]([C])=C([C][O])[C][C][C]([C])C(=[C])C(=O)O[C];235.1355:[C]=1[C][C][C]2[C][C][C]([C][C]2C1[C][O])C(=[C])C(=O)[O] 264.172544628 CNP0228089 C16H24O3 81.0695:[C6H9]+;91.0555:[C7H9-2H]+;93.0696:[C7H9]+;95.048:[C6H6O]+H+;95.0856:[C7H11]+;109.0639:[C7H9O]+;121.1011:[C9H12]+H+;127.0736:[C7H10O2]+H+;189.1284:[C13H18O-H]+;205.1588:[C14H21O]+;209.1162:[C12H17O3]+;235.1355:[C14H18O3]+H+ UHFFFAOYSA HAGXVVCJLUEXCT 507.3245151544321 81.0695_313.0;91.0555_506.2;93.0696_286.4;95.048_406.3;95.0856_299.7;109.0639_392.9;121.1011_419.6;127.0736_279.7;189.1284_326.3;205.1588_586.1;209.1162_999.0;235.1355_646.0 12 26 829 829_CNP0228089 0.8889430848688338 0.8020329986270411 InChI=1S/C16H24O3/c1-11(15(18)19-3)12-6-8-16(2)7-4-5-13(10-17)14(16)9-12/h12,17H,1,4-10H2,2-3H3 1044.0;1244.0;1044.0;796.0;1056.0;348.0;1144.0;1044.0;1044.0;708.0;1044.0;696.0 2 81.0695:[C][C][C]([C])[C]=[C];91.0555:[C]1[C][C][C]([C])[C]=[C]1;93.0696:[C]1[C][C][C]([C])[C]=[C]1;95.048:C(=[C])([C]([C])[C])[C]=O;95.0856:[C]1[C][C][C]([C])[C]=[C]1;109.0639:[C]1[C][C][C][C]=C1[C][O];121.1011:[C]1[C][C]C([C])([C])C([C])=[C]1;127.0736:C(=[C])([C]([C])[C])C(=O)O[C];189.1284:[C]1[C][C][C]2[C][C][C]([C]C2=C1[C][O])[C]=[C];205.1588:[C]1[C][C]C2([C])[C][C][C]([C]C2=C1[C][O])[C]=[C];209.1162:[C]([C])C([C][O])=[C][C][C]([C])C(=[C])C(=O)O[C];235.1355:[C]1[C][C][C]2[C][C][C]([C]C2=C1[C][O])C(=[C])C(=O)[O] 264.172544628 CNP0074933 C16H24O3 81.0695:[C6H9]+;91.0555:[C7H9-2H]+;93.0696:[C7H9]+;95.048:[C6H6O]+H+;95.0856:[C7H9+H]+H+;109.0639:[C7H9O]+;121.1011:[C9H12]+H+;127.0736:[C7H10O2]+H+;189.1284:[C13H18O-H]+;205.1588:[C14H21O]+;209.1162:[C12H17O3]+;235.1355:[C14H18O3]+H+ UHFFFAOYSA AZVKTECZVBPPJX 506.8347413303009 81.0695_313.0;91.0555_506.2;93.0696_286.4;95.048_406.3;95.0856_299.7;109.0639_392.9;121.1011_419.6;127.0736_279.7;189.1284_326.3;205.1588_586.1;209.1162_999.0;235.1355_646.0 12 26 829 829_CNP0074933 0.8829062655581522 0.80192918720253 InChI=1S/C16H24O3/c1-14-10-6-3-2-4-7-11-15(17)12-8-5-9-13-16(18)19-14/h2-4,6,9,13-15,17H,5,7-8,10-12H2,1H3 696.0;1056.0;796.0;808.0;696.0;796.0;808.0;696.0;1244.0;1068.0;1056.0;796.0;796.0 2 81.0695:[C]([C]=[C][C][C])=[C];91.0555:[C]([C]=[C][C][C][C])=[C];93.0696:[C]([C]=[C][C][C])=[C][C];95.048:[C]([C][C]=[C][C]=O)[C];95.0856:[C]([C]=[C][C][C])=[C][C];109.0639:[C]([C]=[C][C][C][C][O])=[C];121.1011:[C]([C]=[C][C][C])=[C][C][C][C];127.0736:[C]([C])=[C]C(=O)O[C]([C])[C];153.0549:[C]([C][C]=[C]C(=O)O[C])[C][C][O];189.1284:[C]([C]=[C][C][C][C][C][C][C][C]=[C][C]=O)=[C];205.1588:[C]([C]=[C][C][C][C]([C][C][C][C]=[C])[O])=[C][C][C];209.1162:[C](=[C])[C][C]([C])OC([C]=[C][C][C][C][C][O])=O;235.1355:[C]([C]=[C])=[C][C][C]([C])OC([C]=[C][C][C][C][C][O])=O 264.172544628 CNP0061029 C16H24O3 81.0695:[C6H8]+H+;91.0555:[C7H7]+;93.0696:[C7H10-H]+;95.048:[C6H8O-H]+;95.0856:[C7H10]+H+;109.0639:[C7H10O-H]+;121.1011:[C9H14-H]+;127.0736:[C7H10O2]+H+;153.0549:[C8H11O3-2H]+;189.1284:[C13H16O]+H+;205.1588:[C14H21O]+;209.1162:[C12H18O3-H]+;235.1355:[C14H20O3-H]+ UHFFFAOYSA RULXJEXEFMKXHG 506.76913899650754 81.0695_313.0;91.0555_506.2;93.0696_286.4;95.048_406.3;95.0856_299.7;109.0639_392.9;121.1011_419.6;127.0736_279.7;153.0549_452.9;189.1284_326.3;205.1588_586.1;209.1162_999.0;235.1355_646.0 13 26 829 829_CNP0061029 0.8728848517900801 0.8018289462326165 InChI=1S/C16H24O3/c1-10-5-6-14(17)16(3)8-7-12(9-13(10)16)11(2)15(18)19-4/h12-14,17H,1-2,5-9H2,3-4H3 1044.0;1244.0;796.0;1056.0;348.0;1044.0;796.0;1044.0;708.0;1044.0;696.0 2 81.0695:[C][C][C]([C])[C]=[C];93.0696:[C]1[C][C][C][C][C]1[C];95.048:C(=[C])([C]([C])[C])[C]=O;95.0856:[C]1[C][C][C][C][C]1[C];109.0639:[C]1[C]C(=[C])[C][C][C]1[O];121.1011:[C]1[C][C][C][C]([C]=[C])[C]1[C];127.0736:C(=[C])([C]([C])[C])C(=O)O[C];189.1284:[C]1[C]C(=[C])[C]2[C][C]([C][C][C]2[C]1[O])[C]=[C];205.1588:[C]1[C]C(=[C])[C]2[C][C]([C][C]C2([C])[C]1[O])[C]=[C];209.1162:[C]1[C][C]([C][C]C1([C])[C][O])C(=[C])C(=O)O[C];235.1355:[C]1[C]C(=[C])[C]2[C][C]([C][C][C]2[C]1[O])C(=[C])C(=O)[O] 264.172544628 CNP0169468 C16H24O3 81.0695:[C6H9]+;93.0696:[C7H11-2H]+;95.048:[C6H6O]+H+;95.0856:[C7H11]+;109.0639:[C7H9O]+;121.1011:[C9H13]+;127.0736:[C7H10O2]+H+;189.1284:[C13H18O-H]+;205.1588:[C14H21O]+;209.1162:[C12H18O3-H]+;235.1355:[C14H18O3]+H+ UHFFFAOYSA FZZJKCBMSPYJQQ 506.7057929669255 81.0695_313.0;93.0696_286.4;95.048_406.3;95.0856_299.7;109.0639_392.9;121.1011_419.6;127.0736_279.7;189.1284_326.3;205.1588_586.1;209.1162_999.0;235.1355_646.0 11 26 829 829_CNP0169468 0.8919709271153936 0.8011901399945051 InChI=1S/C16H24O3/c1-10-4-7-14(16(2)9-19-16)13-8-11(15(17)18-3)5-6-12(10)13/h8,10,12-14H,4-7,9H2,1-3H3 1144.0;1244.0;796.0;1539.0;348.0;1044.0;696.0;1244.0;696.0;1044.0;1144.0 2 81.0695:[C]1[C][C]=[C][C][C]1;93.0696:[C]1[C][C]([C])[C][C][C]1;95.048:[C][C]C(=[C])[C]O[C];95.0856:[C]1[C][C]([C])[C][C][C]1;109.0639:[C]([C][C])[C]C1([C])[C]O1;121.1011:[C]1[C][C]=[C][C][C]1[C]([C])[C];127.0736:[C][C]C(=[C][C])C(=O)O[C];189.1284:[C]1[C][C]=[C][C]2[C]1[C][C][C][C]2C3([C])[C]O3;205.1588:[C]1[C][C]=[C][C]2[C]1[C]([C])[C][C][C]2C3([C])[C]O3;209.1162:[C]1[C]C(=[C][C]([C]1)[C]C2([C])[C]O2)C(=O)O[C];235.1355:[C]1[C]C(=[C][C]2[C]1[C][C][C][C]2[C]3[C]O3)C(=O)O[C] 264.172544628 CNP0406016 C16H24O3 81.0695:[C6H7+H]+H+;93.0696:[C7H11-2H]+;95.048:[C6H8O-H]+;95.0856:[C7H11]+;109.0639:[C7H11O-2H]+;121.1011:[C9H13]+;127.0736:[C7H9O2+H]+H+;189.1284:[C13H18O-H]+;205.1588:[C14H21O]+;209.1162:[C12H16O3]+H+;235.1355:[C14H18O3]+H+ UHFFFAOYSA FMIHKGKVQDJFSU 506.3021073392672 81.0695_313.0;93.0696_286.4;95.048_406.3;95.0856_299.7;109.0639_392.9;121.1011_419.6;127.0736_279.7;189.1284_326.3;205.1588_586.1;209.1162_999.0;235.1355_646.0 11 26 829 829_CNP0406016 0.8811009354683363 0.8002233781775385 InChI=1S/C16H24O3/c1-10-4-6-14(11(2)9-17)15-8-12(16(18)19-3)5-7-13(10)15/h8,10,13-15,17H,2,4-7,9H2,1,3H3 1056.0;1244.0;796.0;1539.0;348.0;1044.0;696.0;1244.0;708.0;1044.0;1144.0 2 81.0695:[C]([C])[C]C(=[C])[C];93.0696:[C]([C][C][C])[C][C]=[C];95.048:[C][C]C(=[C])[C]O[C];95.0856:[C]([C][C][C])[C][C]=[C];109.0639:[C]([C][C])[C]C(=[C])[C][O];121.1011:[C]1[C][C]([C])[C][C][C]1[C]=[C];127.0736:[C][C]C(=[C][C])C(=O)O[C];189.1284:[C]1[C][C][C]2[C][C][C]=[C][C]2[C]1C(=[C])[C][O];205.1588:[C]1[C][C]([C])[C]2[C][C][C]=[C][C]2[C]1C(=[C])[C][O];209.1162:[C]1[C]C(=[C][C]([C]1)[C]C(=[C])[C][O])C(=O)O[C];235.1355:[C]1[C][C][C]2[C][C]C(=[C][C]2[C]1C(=[C])[C][O])C(=O)[O] 264.172544628 CNP0302614 C16H24O3 81.0695:[C6H8]+H+;93.0696:[C7H11-2H]+;95.048:[C6H8O-H]+;95.0856:[C7H11]+;109.0639:[C7H11O-2H]+;121.1011:[C9H13]+;127.0736:[C7H9O2+H]+H+;189.1284:[C13H18O-H]+;205.1588:[C14H21O]+;209.1162:[C12H16O3]+H+;235.1355:[C14H18O3]+H+ UHFFFAOYSA ZXPUMLJGXZTXFG 505.691174277574 81.0695_313.0;93.0696_286.4;95.048_406.3;95.0856_299.7;109.0639_392.9;121.1011_419.6;127.0736_279.7;189.1284_326.3;205.1588_586.1;209.1162_999.0;235.1355_646.0 11 26 829 829_CNP0302614 0.8809091642720922 0.7955340290923704 InChI=1S/C16H24O3/c1-10(2)12-7-8-16(3,18)14-6-5-11(9-13(12)14)15(17)19-4/h9,12-14,18H,1,5-8H2,2-4H3 796.0;1408.0;796.0;1539.0;348.0;1308.0;696.0;1244.0;696.0;1492.0;1144.0 2 81.0695:[C][C][C]C(=[C])[C];93.0696:C(=[C])([C])[C]([C])[C][C];95.048:[C][C]C(=[C])[C]O[C];95.0856:C(=[C])([C])[C]([C])[C][C];109.0639:[C]([C][C][C]=[C])[C]([C])[O];121.1011:[C][C][C](C(=[C])[C])[C][C][C];127.0736:[C]([C]C(=[C])C(=O)O[C])[C];189.1284:[C]1[C][C]=[C][C]2[C]([C][C]C([C])([C]12)[O])[C]=[C];205.1588:[C]1[C][C]=[C][C]2[C]([C][C]C([C])([C]12)[O])C(=[C])[C];209.1162:[C]1[C]C(=[C][C]2[C][C][C][C]([C]12)[O])C(=O)O[C];235.1355:[C]1[C]C(=[C][C]2[C]([C][C][C]([C]12)[O])[C]=[C])C(=O)O[C] 264.172544628 CNP0164954 C16H24O3 81.0695:[C6H10-H]+;93.0696:[C7H10-H]+;95.048:[C6H8O-H]+;95.0856:[C7H10]+H+;109.0639:[C7H11O-2H]+;121.1011:[C9H14-H]+;127.0736:[C7H9O2+H]+H+;189.1284:[C13H18O-H]+;205.1588:[C14H21O]+;209.1162:[C12H16O3]+H+;235.1355:[C14H18O3]+H+ UHFFFAOYSA FGBAXPIEQLUJJH 502.7277986625341 81.0695_313.0;93.0696_286.4;95.048_406.3;95.0856_299.7;109.0639_392.9;121.1011_419.6;127.0736_279.7;189.1284_326.3;205.1588_586.1;209.1162_999.0;235.1355_646.0 11 26 829 829_CNP0164954 0.8759408799718652 0.7937355093414138 InChI=1S/C16H24O3/c1-12-6-3-2-4-7-13-8-5-9-14(13)15(17)10-11-16(18)19-12/h4,7,10-15,17H,2-3,5-6,8-9H2,1H3 960.0;1520.0;796.0;1256.0;696.0;1492.0;796.0;696.0;1244.0;1068.0;1056.0;708.0;796.0 2 81.0695:[C]1[C][C][C][C]1[C];91.0555:[C]1[C][C][C]([C]1[C])[C];93.0696:[C](=[C])[C]1[C][C][C][C]1;95.048:[C]([C][C]=[C])[C][C][O];95.0856:[C](=[C])[C]1[C][C][C][C]1;109.0639:[C]=[C][C]([C]([C])[C][C])[O];121.1011:[C][C][C]=[C][C]1[C][C][C][C]1;127.0736:[C]([C])[C]([C])OC([C]=[C])=O;153.0549:[C]([C])[C][C]OC([C]=[C][C][O])=O;189.1284:[C][C][C]=[C][C]1[C][C][C][C]1[C][C]=[C][C]=O;205.1588:[C]([C][C]=[C][C]1[C][C][C][C]1[C]([C]=[C])[O])[C][C];209.1162:[C]([C])=[C][C]1[C][C][C][C]1[C]([C]=[C]C(=O)[O])[O];235.1355:[C]([C])=[C][C]1[C][C][C][C]1[C]([C]=[C]C(=O)O[C][C])[O] 264.172544628 CNP0139165 C16H24O3 81.0695:[C6H9]+;91.0555:[C7H9-2H]+;93.0696:[C7H10-H]+;95.048:[C6H9O-2H]+;95.0856:[C7H10]+H+;109.0639:[C7H10O-H]+;121.1011:[C9H14-H]+;127.0736:[C7H10O2]+H+;153.0549:[C8H11O3-2H]+;189.1284:[C13H16O]+H+;205.1588:[C14H21O]+;209.1162:[C12H16O3]+H+;235.1355:[C14H20O3-H]+ UHFFFAOYSA DDFOHHVPBOQQDW 501.59124655767806 81.0695_313.0;91.0555_506.2;93.0696_286.4;95.048_406.3;95.0856_299.7;109.0639_392.9;121.1011_419.6;127.0736_279.7;153.0549_452.9;189.1284_326.3;205.1588_586.1;209.1162_999.0;235.1355_646.0 13 26 829 829_CNP0139165 0.867777557348531 0.7933613766276196 InChI=1S/C16H24O3/c1-10-5-4-7-16(2)8-6-11-12(9-18-3)15(17)19-14(11)13(10)16/h11-14H,1,4-9H2,2-3H3 1392.0;1244.0;1044.0;1504.0;1144.0;1504.0;796.0;1256.0;1504.0;1492.0;1256.0;1056.0;796.0;708.0 2 81.0695:[C](=[C])[C][C]([C])[C];91.0555:[C]1[C][C][C][C]C1=[C];93.0696:[C]1[C][C][C][C]C1=[C];95.048:[C]([C])C(=[C])[C][C][O];95.0856:[C]1[C][C][C][C]C1=[C];109.0639:[C]([C][C])C(=[C])[C][C][O];121.1011:[C]1[C][C]C([C])([C])[C]C1=[C];127.0736:[C][C][C]1[C]([C])C(=O)O[C]1;131.0702:[C]([C])[C]([C]O[C])C(=O)[O];153.0549:[C](=[C])[C][C]OC([C][C]O[C])=O;189.1284:[C]1[C][C]C2([C])[C][C][C]([C])[C]([C]2C1=[C])[O];205.1588:[C]1[C][C][C]2[C][C][C]([C][C]O[C])[C][C]2C1=[C];209.1162:[C]1[C][C]2[C]([C]O[C])C(=O)O[C]2[C]C1([C])[C];235.1355:[C]1[C][C][C]2[C][C][C]3[C]([C][O])C(=O)O[C]3[C]2C1=[C] 264.172544628 CNP0077897 C16H24O3 81.0695:[C6H8]+H+;91.0555:[C7H9-2H]+;93.0696:[C7H9]+;95.048:[C6H8O-H]+;95.0856:[C7H9+H]+H+;109.0639:[C7H10O-H]+;121.1011:[C9H14-H]+;127.0736:[C7H8O2+2H]+H+;131.0702:[C6H9O3+H]+H+;153.0549:[C8H10O3-H]+;189.1284:[C13H19O-2H]+;205.1588:[C14H21O]+;209.1162:[C12H18O3-H]+;235.1355:[C14H18O3]+H+ UHFFFAOYSA OCZYALGLUPTEFV 501.354818059669 81.0695_313.0;91.0555_506.2;93.0696_286.4;95.048_406.3;95.0856_299.7;109.0639_392.9;121.1011_419.6;127.0736_279.7;131.0702_286.4;153.0549_452.9;189.1284_326.3;205.1588_586.1;209.1162_999.0;235.1355_646.0 14 26 829 829_CNP0077897 0.8769613905569003 0.792925403842595 InChI=1S/C16H24O3/c1-6-11(2)8-7-9-16(4,19-5)14-13(17)10-12(3)15(14)18/h6,8,10,14-15,18H,1,7,9H2,2-5H3 348.0;796.0;808.0;1520.0;348.0;1056.0;712.0;696.0;708.0;1044.0;1144.0 2 81.0695:[C](=[C])C([C])=[C][C];95.048:C1([C])=[C]C([C][C]1)=O;95.0856:[C](=[C])C([C])=[C][C][C];121.1011:[C](=[C])C([C])=[C][C][C][C][C];127.0736:[C]([C])C([C])([C][C]=O)O[C];131.0702:[C]([C]=O)([C][O])[C]([C])O[C];153.0549:[C]1=[C]C([C]([C]1[O])[C]([C])O[C])=O;189.1284:[C](=[C])C([C])=[C][C][C][C]([C])[C][C]([C][C])[O];205.1588:[C](=[C])C([C])=[C][C][C][C]([C])[C][C](C([C])=[C])[O];209.1162:[C][C][C]C([C])([C]1C([C]=C([C])[C]1[O])=O)O[C];235.1355:[C](=[C])[C]=[C][C][C]C([C])([C]1C([C]=[C][C]1[O])=O)O[C] 264.172544628 CNP0436693 C16H24O3 81.0695:[C6H9]+;95.048:[C6H5O+H]+H+;95.0856:[C7H11]+;121.1011:[C9H13]+;127.0736:[C7H11O2]+;131.0702:[C6H9O3+H]+H+;153.0549:[C8H10O3-H]+;189.1284:[C13H19O-2H]+;205.1588:[C14H20O]+H+;209.1162:[C12H18O3-H]+;235.1355:[C14H18O3]+H+ UHFFFAOYSA ZSDRAYJWKLHQAL 501.0793105006244 81.0695_313.0;95.048_406.3;95.0856_299.7;121.1011_419.6;127.0736_279.7;131.0702_286.4;153.0549_452.9;189.1284_326.3;205.1588_586.1;209.1162_999.0;235.1355_646.0 11 26 829 829_CNP0436693 0.8763742325762092 0.7922628471321057 InChI=1S/C16H24O3/c1-11-5-4-7-16(2)8-6-12(9-14(11)16)13(10-17)15(18)19-3/h14,17H,1,4-10H2,2-3H3 1044.0;1244.0;1044.0;796.0;1244.0;348.0;1044.0;796.0;708.0;796.0;1144.0 2 81.0695:[C]([C])C(=[C])[C][C];91.0555:[C]1[C][C][C][C]C1=[C];93.0696:[C]1[C][C][C][C]C1=[C];95.048:[C][C]C([C])=[C][C][O];95.0856:[C]([C][C][C][C])[C]=[C];121.1011:[C]1[C][C]C([C])([C])[C]C1=[C];127.0736:[C][C]C([C])=[C]C(=O)O[C];189.1284:[C]1[C][C][C]2[C][C]C([C][C]2C1=[C])=[C][C][O];205.1588:[C]1[C][C]C2([C])[C][C]C([C][C]2C1=[C])=[C][C][O];209.1162:[C]1[C]C([C][C]C1([C])[C])=C([C][O])C(=O)O[C];235.1355:[C]1[C][C][C]2[C][C]C([C][C]2C1=[C])=C([C][O])C(=O)[O] 264.172544628 CNP0347866 C16H24O3 81.0695:[C6H9]+;91.0555:[C7H9-2H]+;93.0696:[C7H9]+;95.048:[C6H9O-2H]+;95.0856:[C7H11]+;121.1011:[C9H14-H]+;127.0736:[C7H9O2+H]+H+;189.1284:[C13H18O-H]+;205.1588:[C14H21O]+;209.1162:[C12H18O3-H]+;235.1355:[C14H18O3]+H+ UHFFFAOYSA PMMWVYKBDULGDG 500.6606160584352 81.0695_313.0;91.0555_506.2;93.0696_286.4;95.048_406.3;95.0856_299.7;121.1011_419.6;127.0736_279.7;189.1284_326.3;205.1588_586.1;209.1162_999.0;235.1355_646.0 11 26 829 829_CNP0347866 0.8713096830332877 0.7913724106663163 InChI=1S/C16H24O3/c1-10-4-6-14(11(2)9-17)15-8-12(16(18)19-3)5-7-13(10)15/h8,11,14-15,17H,4-7,9H2,1-3H3 1044.0;1244.0;1044.0;796.0;1539.0;348.0;1144.0;960.0;2020.0;696.0;1044.0;1144.0 2 81.0695:[C]([C])[C]=C([C])[C];91.0555:[C]1[C]C([C])=[C][C][C]1;93.0696:[C]1[C]C([C])=[C][C][C]1;95.048:[C][C]C(=[C])[C]O[C];95.0856:[C]1[C]C([C])=[C][C][C]1;109.0639:[C]([C])([C][O])[C][C]([C])[C];121.1011:[C]1[C]C([C])=[C][C][C]1[C][C];127.0736:[C][C]C(=[C][C])C(=O)O[C];189.1284:[C]1[C][C]=C2[C][C][C]=[C][C]2[C]1[C]([C])[C][O];205.1588:[C]1[C]C([C])=C2[C][C][C]=[C][C]2[C]1[C]([C])[C][O];209.1162:[C]1[C]C(=[C][C]([C]1)[C][C]([C])[C][O])C(=O)O[C];235.1355:[C]1[C][C]=C2[C][C]C(=[C][C]2[C]1[C][C][O])C(=O)O[C] 264.172544628 CNP0123705 C16H24O3 81.0695:[C6H9]+;91.0555:[C7H9-2H]+;93.0696:[C7H9]+;95.048:[C6H8O-H]+;95.0856:[C7H9+H]+H+;109.0639:[C7H10O-H]+;121.1011:[C9H13]+;127.0736:[C7H9O2+H]+H+;189.1284:[C13H18O-H]+;205.1588:[C14H21O]+;209.1162:[C12H17O3]+;235.1355:[C14H18O3]+H+ UHFFFAOYSA XRCMEOXEWNTAPL 500.0979158496133 81.0695_313.0;91.0555_506.2;93.0696_286.4;95.048_406.3;95.0856_299.7;109.0639_392.9;121.1011_419.6;127.0736_279.7;189.1284_326.3;205.1588_586.1;209.1162_999.0;235.1355_646.0 12 26 829 829_CNP0123705 0.872426178007088 0.7887083527911045 InChI=1S/C16H24O3/c1-2-3-4-5-6-7-8-10-13(17)16-14(18)11-9-12-15(16)19/h9,11-12,18-19H,2-8,10H2,1H3 448.0;1672.0;1784.0;1584.0;448.0;1672.0;348.0;1672.0 2 95.048:[C]([C])[C][C]C([c])=O;109.0639:[C]([C])[C][C][C]C([c])=O;127.0736:[C]([C])[C][C]C([c][c][O])=O;153.0549:[c]1[c][c]c(c(C([C])=O)c1[O])[O];189.1284:[C]([C])[C][C][C][C][C][C][C]C([c][c][c])=O;205.1588:[C]([C])[C][C][C][C][C][C][C]C([c][c][c][c])=O;209.1162:[C]([C])[C][C][C]C(c1c([c][c][c]c1[O])[O])=O;235.1355:[C]([C])[C][C][C][C][C]C(c1c([c][c][c]c1[O])[O])=O 264.172544628 CNP0249128 C16H24O3 95.048:[C6H8O-H]+;109.0639:[C7H10O-H]+;127.0736:[C7H9O2+H]+H+;153.0549:[C8H7O3+H]+H+;189.1284:[C13H19O-2H]+;205.1588:[C14H20O]+H+;209.1162:[C12H15O3+H]+H+;235.1355:[C14H19O3]+ UHFFFAOYSA HVIXPHVEZYJOGW 498.4143977320504 95.048_406.3;109.0639_392.9;127.0736_279.7;153.0549_452.9;189.1284_326.3;205.1588_586.1;209.1162_999.0;235.1355_646.0 8 26 829 829_CNP0249128 0.8731965940065393 0.7882480374263661 InChI=1S/C16H24O3/c1-14(2)5-9-10(6-14)15(3)8-16(15)11(12(9)17)7-19-13(16)18-4/h9-11,13H,5-8H2,1-4H3 1044.0;1044.0;796.0;1504.0;796.0;708.0;696.0;1044.0;696.0;1492.0;1144.0 2 81.0695:[C]1[C][C]([C])[C][C]1;95.048:[C]([C][O])[C]1[C][C]1[C];95.0856:[C]1[C]C([C])([C])[C][C]1;109.0639:[C]1([C][C]([C])[C][C]1)[C]=O;121.1011:[C]([C][C]([C])[C])C1([C])[C][C]1;127.0736:[C]1[C]O[C](C21[C][C]2)O[C];153.0549:[C]1([C]O[C](C21[C][C]2)O[C])[C]=O;189.1284:[C]12[C]C([C])([C])[C][C]1C3([C])[C][C]3[C]C2=O;205.1588:[C]12[C]C([C])([C])[C][C]1C3([C])[C][C]3[C]([C])C2=O;209.1162:[C]1([C])[C]C([C]2[C]O[C](C32[C]C13[C])O[C])=O;235.1355:[C]12[C][C][C][C]1C3([C])[C]C43[C]([C]O[C]4O[C])C2=O 264.172544628 CNP0327282 C16H24O3 81.0695:[C6H9]+;95.048:[C6H8O-H]+;95.0856:[C7H12-H]+;109.0639:[C7H9O]+;121.1011:[C9H14-H]+;127.0736:[C7H9O2+H]+H+;153.0549:[C8H9O3]+;189.1284:[C13H18O-H]+;205.1588:[C14H20O]+H+;209.1162:[C12H16O3]+H+;235.1355:[C14H18O3]+H+ UHFFFAOYSA WDZQKXZDBJTSQX 498.1235071836354 81.0695_313.0;95.048_406.3;95.0856_299.7;109.0639_392.9;121.1011_419.6;127.0736_279.7;153.0549_452.9;189.1284_326.3;205.1588_586.1;209.1162_999.0;235.1355_646.0 11 26 829 829_CNP0327282 0.873735669160219 0.7881485519097361 InChI=1S/C16H24O3/c1-10(2)16-7-6-11(3)13-5-4-12(8-14(13)16)9-18-15(17)19-16/h8,10-11,13-14H,4-7,9H2,1-3H3 1404.0;1404.0;1504.0;1392.0;1404.0;1392.0;1404.0;1492.0;1404.0;1256.0;808.0;696.0;696.0 2 81.0695:[C][C]C(=[C][C])[C];93.0696:C([C])(=[C][C][C][C])[C];95.048:[C][C]C(=[C][C])[C][O];95.0856:[C]([C][C]=[C])[C][C][C];109.0639:C([C])(=[C][C][C][C])[C][O];121.1011:[C]([C])([C])[C]([C])[C][C]=[C][C];127.0736:[C]([C])[C]([C]([C])[C])O[C]=O;131.0702:[C]([C])([C])[C]OC(=O)O[C];153.0549:C([C])(=[C][C][C][C])[C]OC(=O)[O];189.1284:[C]1[C][C]=[C][C]2[C]1[C]([C])[C][C]C2([C][C])[O];205.1588:[C]1[C][C]=[C][C]2[C]1[C]([C])[C][C]C2([C]([C])[C])[O];209.1162:[C]1[C]C2=[C][C]([C]1)[C]([C]([C])[C])OC(=O)O[C]2;235.1355:[C]1[C]C2=[C][C]3[C]1[C]([C])[C][C]C3([C])OC(=O)O[C]2 264.172544628 CNP0255167 C16H24O3 81.0695:[C6H8]+H+;93.0696:[C7H9]+;95.048:[C6H8O-H]+;95.0856:[C7H10]+H+;109.0639:[C7H9O]+;121.1011:[C9H13]+;127.0736:[C7H11O2]+;131.0702:[C6H9O3+H]+H+;153.0549:[C8H9O3]+;189.1284:[C13H19O-2H]+;205.1588:[C14H22O-H]+;209.1162:[C12H16O3]+H+;235.1355:[C14H18O3]+H+ UHFFFAOYSA QYBYAPRLUIGWLI 498.0606385533252 81.0695_313.0;93.0696_286.4;95.048_406.3;95.0856_299.7;109.0639_392.9;121.1011_419.6;127.0736_279.7;131.0702_286.4;153.0549_452.9;189.1284_326.3;205.1588_586.1;209.1162_999.0;235.1355_646.0 13 26 829 829_CNP0255167 0.8660950905967217 0.7867319580555006 InChI=1S/C16H24O3/c1-9(2)11-6-5-10(3)12-8-15(19-4)14(16(17)18)7-13(11)12/h7,9,11,13,15H,5-6,8H2,1-4H3,(H,17,18) 960.0;1392.0;1244.0;1044.0;1592.0;1056.0;708.0;1144.0;696.0;1408.0;696.0;1044.0 2 81.0695:[C][C]C([C])=[C][C];91.0555:[C]1[C]C([C])=[C][C][C]1;93.0696:[C]1[C]C([C])=[C][C][C]1;95.048:[C]([C])=[C][C][C]O[C];95.0856:[C]1[C]C([C])=[C][C][C]1;109.0639:[C]1[C][C]([C]=[C][C]1)O[C];121.1011:[C]1[C]C([C])=[C][C][C]1[C][C];153.0549:[C]1[C][C](C(=[C][C]1)C(=O)[O])O[C];189.1284:[C]1[C]C([C])=[C][C]([C]=[C][C]=O)[C]1[C]([C])[C];205.1588:[C]1[C]C([C])=C2[C][C]([C]=[C][C]2[C]1[C]([C])[C])[O];209.1162:[C][C]C([C])=C1[C][C](C(=[C][C]1)C(=O)[O])O[C];235.1355:[C]1[C]C([C])=C2[C][C](C(=[C][C]2[C]1[C])C(=O)[O])O[C] 264.172544628 CNP0131689 C16H24O3 81.0695:[C6H9]+;91.0555:[C7H9-2H]+;93.0696:[C7H9]+;95.048:[C6H9O-2H]+;95.0856:[C7H9+H]+H+;109.0639:[C7H7O+H]+H+;121.1011:[C9H13]+;153.0549:[C8H9O3]+;189.1284:[C13H16O]+H+;205.1588:[C14H20O]+H+;209.1162:[C12H16O3]+H+;235.1355:[C14H18O3]+H+ UHFFFAOYSA REZDTXWWKPWVRA 497.16543975114297 81.0695_313.0;91.0555_506.2;93.0696_286.4;95.048_406.3;95.0856_299.7;109.0639_392.9;121.1011_419.6;153.0549_452.9;189.1284_326.3;205.1588_586.1;209.1162_999.0;235.1355_646.0 12 26 829 829_CNP0131689 0.8684511559939819 0.7846153454147508 InChI=1S/C16H24O3/c1-5-13(9-8-12(4)17)10-16(7-3)11-14(6-2)15(18)19-16/h8-9,11,13H,5-7,10H2,1-4H3 796.0;1256.0;796.0;1256.0;1056.0;1056.0;796.0;796.0;348.0;1256.0;896.0 2 81.0695:[C]([C])[C]([C]=[C])[C];93.0696:[C]([C])[C]=[C][C][C][C];95.048:[C](=[C]C([C])=O)[C][C];95.0856:[C]([C])[C]=[C][C][C][C];109.0639:[C](=[C]C([C])=O)[C]([C])[C];121.1011:[C]([C])[C]([C]=[C])[C][C][C][C];127.0736:[C]([C])[C]1[C]=C([C])C(=O)O1;189.1284:[C]([C])[C]=[C][C]([C][C])[C][C][C]=[C]C([C])=O;205.1588:[C]([C])[C]=[C][C]([C][C])[C][C]([C])[C]=[C]C([C])=O;209.1162:[C]([C])[C]([C]=[C]C([C])=O)[C][C]([C][C])O[C]=O;235.1355:[C]([C])C1=[C]C([C][C])([C][C][C]=[C]C([C])=O)OC1=O 264.172544628 CNP0355548 C16H24O3 81.0695:[C6H10-H]+;93.0696:[C7H11-2H]+;95.048:[C6H8O-H]+;95.0856:[C7H11]+;109.0639:[C7H10O-H]+;121.1011:[C9H15-2H]+;127.0736:[C7H8O2+2H]+H+;189.1284:[C13H19O-2H]+;205.1588:[C14H21O]+;209.1162:[C12H18O3-H]+;235.1355:[C14H19O3]+ UHFFFAOYSA YKBFZCLRVPKNRE 495.8278728154841 81.0695_313.0;93.0696_286.4;95.048_406.3;95.0856_299.7;109.0639_392.9;121.1011_419.6;127.0736_279.7;189.1284_326.3;205.1588_586.1;209.1162_999.0;235.1355_646.0 11 26 829 829_CNP0355548 0.8649656556677785 0.7821553999754481 InChI=1S/C16H24O3/c1-9-7-13(17)16-10(2)11(14(18)19-4)8-15(16,3)6-5-12(9)16/h8-10,12-13,17H,5-7H2,1-4H3 1656.0;1492.0;796.0;1539.0;348.0;1492.0;1044.0;1492.0;696.0;1656.0;1492.0 2 81.0695:[C]([C][C])[C]([C])[C];95.048:[C]([C])C(=[C])[C]O[C];95.0856:[C]([C][C][C][C])[C][C];109.0639:[C]1[C][C][C]([C][O])[C]1[C];121.1011:[C]1[C][C][C]([C][C])C1([C])[C];127.0736:[C](=[C][C]([C])[C])C(=O)O[C];153.0549:[C]([C])(C(=[C])C(=O)O[C])[C][C][O];189.1284:[C]1[C][C]2[C][C][C](C32[C]([C])[C]=[C]C13[C])[O];205.1588:[C]1[C][C]2[C]([C])[C][C](C32[C]([C])[C]=[C]C13[C])[O];209.1162:[C]1([C])C(=[C]C([C])([C])[C]1[C]([C])[O])C(=O)O[C];235.1355:[C]1[C][C]2[C][C][C](C32[C]C(=[C]C13[C])C(=O)O[C])[O] 264.172544628 CNP0299372 C16H24O3 81.0695:[C6H9]+;95.048:[C6H8O-H]+;95.0856:[C7H12-H]+;109.0639:[C7H10O-H]+;121.1011:[C9H13]+;127.0736:[C7H9O2+H]+H+;153.0549:[C8H10O3-H]+;189.1284:[C13H18O-H]+;205.1588:[C14H21O]+;209.1162:[C12H17O3]+;235.1355:[C14H18O3]+H+ UHFFFAOYSA DNRAOJZIENMCLJ 494.2733410037633 81.0695_313.0;95.048_406.3;95.0856_299.7;109.0639_392.9;121.1011_419.6;127.0736_279.7;153.0549_452.9;189.1284_326.3;205.1588_586.1;209.1162_999.0;235.1355_646.0 11 26 829 829_CNP0299372 0.8707694043430658 0.7820773745643977 InChI=1S/C16H24O3/c1-10-6-5-9-16(4,18)12(3)14-13(8-7-10)11(2)15(17)19-14/h6,12-14,18H,2,5,7-9H2,1,3-4H3 796.0;1156.0;1244.0;796.0;1244.0;1156.0;1504.0;1144.0;1044.0;1516.0;1056.0;796.0;696.0 2 81.0695:[C]([C][C])=C([C])[C];93.0696:[C]([C][C][C][C])=[C][C];95.048:[C]([C][C][C]([C])[O])=[C];95.0856:[C]([C][C])=C([C])[C][C];109.0639:[C]([C][C][C]([C])[O])=[C][C];121.1011:[C]([C][C][C]([C])[C][C])=[C][C];127.0736:[C]([C])([C]([C])[O])C([C])([C])[O];131.0702:[C]([C])([C]O[C]=O)[C]([C])[O];153.0549:C1(=[C])[C][C]([C][C]([C])[O])OC1=O;189.1284:[C]([C])=C([C])[C][C][C](C(=[C])[C]=O)[C][C][C];205.1588:[C]=1[C][C]C([C])([C]([C])[C][C]([C][C][C]1)[C]=[C])[O];209.1162:[C]([C])C([C])([C]([C])[C]1[C]([C])C(=[C])C(=O)O1)[O];235.1355:[C]=1[C][C]C([C])([C][C]2[C]([C][C][C]1)C(=[C])C(=O)O2)[O] 264.172544628 CNP0287241 C16H24O3 81.0695:[C6H10-H]+;93.0696:[C7H10-H]+;95.048:[C6H9O-2H]+;95.0856:[C7H12-H]+;109.0639:[C7H11O-2H]+;121.1011:[C9H14-H]+;127.0736:[C7H12O2-H]+;131.0702:[C6H9O3+H]+H+;153.0549:[C8H9O3]+;189.1284:[C13H18O-H]+;205.1588:[C14H21O]+;209.1162:[C12H18O3-H]+;235.1355:[C14H18O3]+H+ UHFFFAOYSA BUQLXKSONWUQAC 494.2240338192776 81.0695_313.0;93.0696_286.4;95.048_406.3;95.0856_299.7;109.0639_392.9;121.1011_419.6;127.0736_279.7;131.0702_286.4;153.0549_452.9;189.1284_326.3;205.1588_586.1;209.1162_999.0;235.1355_646.0 13 26 829 829_CNP0287241 0.869068301301796 0.7815907844068603 InChI=1S/C16H24O3/c1-10-7-13(17)9-16(3)6-5-12(8-14(10)16)11(2)15(18)19-4/h7,12-14,17H,2,5-6,8-9H2,1,3-4H3 1044.0;1244.0;796.0;1056.0;348.0;1044.0;1044.0;1044.0;696.0;1044.0;696.0 2 81.0695:[C][C][C]([C])[C]=[C];93.0696:[C]1[C][C][C][C][C]1[C];95.048:C(=[C])([C]([C])[C])[C]=O;95.0856:[C]1[C][C][C][C][C]1[C];109.0639:[C]1=[C][C]([C][C]([C])[C]1)[O];121.1011:[C]1[C][C]([C][C][C]1[C])[C]=[C];127.0736:C(=[C])([C]([C])[C])C(=O)O[C];189.1284:[C]1[C][C]([C][C]2[C]=[C][C]([C]C12[C])[O])[C]=[C];205.1588:[C]1[C][C]([C][C]2C([C])=[C][C]([C]C12[C])[O])[C]=[C];209.1162:C([C])(=[C][C][O])[C][C][C]([C])C(=[C])C(=O)O[C];235.1355:[C]1[C][C]([C][C]2[C]=[C][C]([C][C]12)[O])C(=[C])C(=O)O[C] 264.172544628 CNP0245337 C16H24O3 81.0695:[C6H9]+;93.0696:[C7H11-2H]+;95.048:[C6H6O]+H+;95.0856:[C7H11]+;109.0639:[C7H9O]+;121.1011:[C9H13]+;127.0736:[C7H10O2]+H+;189.1284:[C13H18O-H]+;205.1588:[C14H21O]+;209.1162:[C12H17O3]+;235.1355:[C14H18O3]+H+ UHFFFAOYSA HSXFKSINGQAXAS 493.9165392435536 81.0695_313.0;93.0696_286.4;95.048_406.3;95.0856_299.7;109.0639_392.9;121.1011_419.6;127.0736_279.7;189.1284_326.3;205.1588_586.1;209.1162_999.0;235.1355_646.0 11 26 829 829_CNP0245337 0.8756463539002417 0.7801065632267075 InChI=1S/C16H24O3/c1-10(15(18)19-4)12-5-7-16(3)8-6-14(17)11(2)13(16)9-12/h12-14,17H,1-2,5-9H2,3-4H3 1044.0;1244.0;796.0;1056.0;348.0;1044.0;1044.0;1044.0;708.0;1044.0;696.0 2 81.0695:[C][C][C]([C])[C]=[C];93.0696:[C]1[C][C][C][C][C]1[C];95.048:C(=[C])([C]([C])[C])[C]=O;95.0856:[C]1[C][C][C][C][C]1[C];109.0639:[C]1[C][C](C(=[C])[C][C]1)[O];121.1011:[C]1[C][C][C][C]([C]=[C])[C]1[C];127.0736:C(=[C])([C]([C])[C])C(=O)O[C];189.1284:[C]1[C][C]([C][C]2C(=[C])[C]([C][C][C]12)[O])[C]=[C];205.1588:[C]1[C][C]([C][C]2C(=[C])[C]([C][C]C12[C])[O])[C]=[C];209.1162:C(=[C])([C]([C])[C][C]C(=[C])[C]([C])[O])C(=O)O[C];235.1355:[C]1[C][C]([C][C]2C(=[C])[C]([C][C][C]12)[O])C(=[C])C(=O)[O] 264.172544628 CNP0134925 C16H24O3 81.0695:[C6H9]+;93.0696:[C7H11-2H]+;95.048:[C6H6O]+H+;95.0856:[C7H11]+;109.0639:[C7H9O]+;121.1011:[C9H13]+;127.0736:[C7H10O2]+H+;189.1284:[C13H18O-H]+;205.1588:[C14H21O]+;209.1162:[C12H17O3]+;235.1355:[C14H18O3]+H+ UHFFFAOYSA NQKXVQHIMTZMHW 492.9786041969815 81.0695_313.0;93.0696_286.4;95.048_406.3;95.0856_299.7;109.0639_392.9;121.1011_419.6;127.0736_279.7;189.1284_326.3;205.1588_586.1;209.1162_999.0;235.1355_646.0 11 26 829 829_CNP0134925 0.8800607373983284 0.7744443540325723 InChI=1S/C16H24O3/c1-10(15(18)19-4)12-5-7-16(3)8-6-14(17)11(2)13(16)9-12/h10,12H,5-9H2,1-4H3 1244.0;1408.0;796.0;1044.0;348.0;1308.0;1144.0;1044.0;696.0;1044.0;796.0 2 81.0695:[C][C][C]([C])[C][C];93.0696:[C]1[C][C][C][C][C]1[C];95.048:C([C])(=[C][C])C([C])=O;95.0856:[C]1[C][C][C][C][C]1[C];109.0639:[C]1[C]C([C]=[C][C]1[C])=O;121.1011:[C]1[C][C][C]C(=[C][C])[C]1[C];127.0736:[C]([C])([C]([C])[C])C(=O)O[C];189.1284:[C]1[C][C]([C]C2=C([C])C([C][C]C12[C])=O)[C];205.1588:[C]1[C][C]([C]C2=C([C])C([C][C]C12[C])=O)[C][C];209.1162:[C]([C])([C]([C])[C][C]=C([C])C([C])=O)C(=O)O[C];235.1355:[C]1[C][C]([C]C2=[C]C([C][C]C12[C])=O)[C]C(=O)O[C] 264.172544628 CNP0311929 C16H24O3 81.0695:[C6H11-2H]+;93.0696:[C7H10-H]+;95.048:[C6H7O]+;95.0856:[C7H10]+H+;109.0639:[C7H7O+H]+H+;121.1011:[C9H13]+;127.0736:[C7H12O2-H]+;189.1284:[C13H18O-H]+;205.1588:[C14H21O]+;209.1162:[C12H17O3]+;235.1355:[C14H18O3]+H+ UHFFFAOYSA FTOXNMDBPIADPU 489.40044178074646 81.0695_313.0;93.0696_286.4;95.048_406.3;95.0856_299.7;109.0639_392.9;121.1011_419.6;127.0736_279.7;189.1284_326.3;205.1588_586.1;209.1162_999.0;235.1355_646.0 11 26 829 829_CNP0311929 0.8706867411061995 0.7731420248303214 InChI=1S/C16H24O3/c1-10-6-5-8-16-9-7-12(17)13(15(10,16)3)11(2)14(18-4)19-16/h5,8,10-11,13-14H,6-7,9H2,1-4H3 1404.0;1504.0;1404.0;1392.0;1404.0;1404.0;1392.0;1504.0;1492.0;1056.0;708.0;960.0;696.0 2 81.0695:[C][C]=[C][C][C][C];93.0696:[C]([C]=[C][C][C])[C][C];95.048:[C](=[C])[C][C][C][C]=O;95.0856:[C]([C]=[C])[C]([C])[C][C];109.0639:[C][C]=[C][C][C][C][C]=O;121.1011:[C](=[C])[C]([C])[C]([C])[C]([C])[C];127.0736:[C](=[C])[C]([C][C])O[C]O[C];131.0702:[C]([C])([C][C]=O)[C](O[C])[O];153.0549:[C](=[C])[C]([C][C][C]=O)O[C]O[C];189.1284:[C]1[C]=[C][C]2[C][C]C([C]([C][C])C2([C])[C]1)=O;205.1588:[C]1[C]=[C][C]2[C][C]C([C]([C][C])C2([C])[C]1[C])=O;209.1162:[C]1[C]C([C]2[C]([C])[C](O[C])OC1([C])[C]2[C])=O;235.1355:[C]1[C]=[C]C23[C][C]C([C]([C][C](O[C])O2)C3([C])[C]1)=O 264.172544628 CNP0392430 C16H24O3 81.0695:[C6H8]+H+;93.0696:[C7H10-H]+;95.048:[C6H6O]+H+;95.0856:[C7H11]+;109.0639:[C7H8O]+H+;121.1011:[C9H13]+;127.0736:[C7H10O2]+H+;131.0702:[C6H9O3+H]+H+;153.0549:[C8H10O3-H]+;189.1284:[C13H17O]+;205.1588:[C14H20O]+H+;209.1162:[C12H17O3]+;235.1355:[C14H18O3]+H+ UHFFFAOYSA FVTXNULUHYXYOE 488.5774510989669 81.0695_313.0;93.0696_286.4;95.048_406.3;95.0856_299.7;109.0639_392.9;121.1011_419.6;127.0736_279.7;131.0702_286.4;153.0549_452.9;189.1284_326.3;205.1588_586.1;209.1162_999.0;235.1355_646.0 13 26 829 829_CNP0392430 0.863090646759115 0.7712296680615046 InChI=1S/C16H24O3/c1-9-5-8-16-10(2)12(14(18)19-4)13(17)15(16,3)7-6-11(9)16/h9,11,13,17H,5-8H2,1-4H3 1392.0;1492.0;1492.0;796.0;348.0;1392.0;696.0;696.0;1044.0 2 81.0695:[C]1[C][C]([C])[C][C]1;93.0696:[C]1[C][C][C]([C])[C]1[C];95.0856:[C]([C])([C])[C]([C])[C][C];121.1011:[C]1[C][C]2[C][C][C][C]2[C]1[C];153.0549:C([C])(=C([C][O])C(=O)O[C])[C][C];189.1284:[C]1[C][C]2[C][C][C]C32C([C])=[C][C](C13[C])[O];205.1588:[C]1[C][C]2[C]([C])[C][C]C32C([C])=[C][C](C13[C])[O];209.1162:[C]1[C][C][C]2C([C])=C([C](C12[C])[O])C(=O)O[C];235.1355:[C]1[C][C]2[C][C][C]C32[C]=C([C](C13[C])[O])C(=O)O[C] 264.172544628 CNP0261672 C16H24O3 81.0695:[C6H9]+;93.0696:[C7H10-H]+;95.0856:[C7H11]+;121.1011:[C9H13]+;153.0549:[C8H10O3-H]+;189.1284:[C13H18O-H]+;205.1588:[C14H21O]+;209.1162:[C12H16O3]+H+;235.1355:[C14H18O3]+H+ UHFFFAOYSA DZFYCBVMBWCTAG 487.3689611117548 81.0695_313.0;93.0696_286.4;95.0856_299.7;121.1011_419.6;153.0549_452.9;189.1284_326.3;205.1588_586.1;209.1162_999.0;235.1355_646.0 9 26 829 829_CNP0261672 0.8642588970296566 0.7708339328045997 InChI=1S/C16H24O3/c1-9(2)5-11(17)8-16-12-7-13(16)14(6-10(12)3)19-15(16)18-4/h6,9,12-15H,5,7-8H2,1-4H3 1291.0;1668.0;1056.0;1504.0;708.0;1768.0;448.0;1668.0;696.0;1156.0;1144.0 2 81.0695:[C]([C])([C])[C][C][C];93.0696:[C]([C])[C][C][C][C][C];95.048:[C]([C])=[C][C]([C][C])[O];95.0856:[C]([C])[C][C][C][C][C];109.0639:[C]([C])[C][C][C][C]([C])[O];121.1011:C1([C])=[C][C][C]2[C][C]1[C]2[C];127.0736:[C]1[C][C]2[C]O[C]([C]12)O[C];189.1284:[C]([C])[C]C([C][C]1[C]2[C][C]1[C][C]=C2[C])=O;205.1588:[C]([C])([C])[C]C([C][C]1[C]2[C][C]1[C][C]=C2[C])=O;209.1162:C1([C])=[C][C]2[C]3[C][C]1C3([C][C]=O)[C](O[C])O2;235.1355:[C][C]C([C]C12[C]3[C][C]2[C]([C]=C3[C])O[C]1O[C])=O 264.172544628 CNP0299380 C16H24O3 81.0695:[C6H11-2H]+;93.0696:[C7H9]+;95.048:[C6H8O-H]+;95.0856:[C7H9+H]+H+;109.0639:[C7H9O]+;121.1011:[C9H11+H]+H+;127.0736:[C7H9O2+H]+H+;189.1284:[C13H17O]+;205.1588:[C14H20O]+H+;209.1162:[C12H15O3+H]+H+;235.1355:[C14H18O3]+H+ UHFFFAOYSA MCUOTNFFHWLCLN 487.1188811563016 81.0695_313.0;93.0696_286.4;95.048_406.3;95.0856_299.7;109.0639_392.9;121.1011_419.6;127.0736_279.7;189.1284_326.3;205.1588_586.1;209.1162_999.0;235.1355_646.0 11 26 829 829_CNP0299380 0.8587517785602299 0.7685180019896002 InChI=1S/C16H24O3/c1-15(2)6-5-7-16(15,3)12-8-11(10-19-4)9-13(17)14(12)18/h8-9,17-18H,5-7,10H2,1-4H3 348.0;1244.0;2020.0;1584.0;1572.0;1324.0;796.0;696.0;1920.0;696.0;1572.0;1772.0 2 81.0695:C([C])([C])([C])[C][C];93.0696:[c]([c])[C]([C])[C]([C])[C];95.048:c([c][c])([c])[C]O[C];95.0856:[C]1[C][C][C]([C])[C]1[C];109.0639:[c]([c][c][C][C])[C]O[C];121.1011:[C]1[C][C]C([C])([c][c])[C]1[C];127.0736:c([c][c][c][O])([c])[C]O[C];153.0549:c1([c][c]c(c([c]1)[O])[O])[C]O[C];189.1284:[C]1[C][C]C([C])(c([c])c([c][c])[O])C1([C])[C];205.1588:[C]1[C][C]C([C])([c][c]c([c])[C]O[C])C1([C])[C];209.1162:[C]([C])[C]([C])c1[c]c([c]c(c1[O])[O])[C]O[C];235.1355:[C]1[C][C]C([C])(c2[c]c([c]c(c2[O])[O])[C]O[C])[C]1 264.172544628 CNP0301423 C16H24O3 81.0695:[C6H11-2H]+;93.0696:[C7H10-H]+;95.048:[C6H7O]+;95.0856:[C7H12-H]+;109.0639:[C7H9O]+;121.1011:[C9H13]+;127.0736:[C7H8O2+2H]+H+;153.0549:[C8H9O3]+;189.1284:[C13H17O]+;205.1588:[C14H22O-H]+;209.1162:[C12H16O3]+H+;235.1355:[C14H18O3]+H+ UHFFFAOYSA WBWSSBOUYGDHAI 485.6553575886073 81.0695_313.0;93.0696_286.4;95.048_406.3;95.0856_299.7;109.0639_392.9;121.1011_419.6;127.0736_279.7;153.0549_452.9;189.1284_326.3;205.1588_586.1;209.1162_999.0;235.1355_646.0 12 26 829 829_CNP0301423 0.8507972933146247 0.7671180791865873 InChI=1S/C16H24O3/c1-6-14-15-10(2)7-11(3)16(9-19-14,12(15)4)8-18-13(5)17/h6-7,11-12,14-15H,1,8-9H2,2-5H3 1044.0;1056.0;808.0;1768.0;360.0;1156.0;1044.0;1056.0;696.0;1044.0;1056.0 2 81.0695:C([C])(=[C])[C][C][C];93.0696:[C](=[C])[C][C]C([C])=[C];95.048:[C](=[C])[C]([C][C][C])[O];95.0856:[C](=[C])[C][C]C([C])=[C];109.0639:[C](=[C])[C]([C]C([C])=[C])[O];121.1011:C1([C])=[C][C]([C])[C][C]([C])[C]1;127.0736:[C]([C])[C]([C]OC([C])=O)[C];189.1284:[C](=[C])[C]1[C]2[C]=[C][C]([C])C([C])([C]O1)[C]2[C];205.1588:[C](=[C])[C]1[C]2C([C])=[C][C]([C])C([C])([C]O1)[C]2[C];209.1162:[C](=[C])[C]1[C][C]([C])C([C]OC([C])=O)([C]O1)[C];235.1355:[C](=[C])[C]1[C]2[C]=[C][C]C([C]OC([C])=O)([C]O1)[C]2[C] 264.172544628 CNP0362349 C16H24O3 81.0695:[C6H9]+;93.0696:[C7H9]+;95.048:[C6H8O-H]+;95.0856:[C7H9+H]+H+;109.0639:[C7H9O]+;121.1011:[C9H13]+;127.0736:[C7H11O2]+;189.1284:[C13H18O-H]+;205.1588:[C14H21O]+;209.1162:[C12H17O3]+;235.1355:[C14H18O3]+H+ UHFFFAOYSA JBTQEJHRGJHHHA 484.7706938491327 81.0695_313.0;93.0696_286.4;95.048_406.3;95.0856_299.7;109.0639_392.9;121.1011_419.6;127.0736_279.7;189.1284_326.3;205.1588_586.1;209.1162_999.0;235.1355_646.0 11 26 829 829_CNP0362349 0.8507249208914699 0.7643633441050731 InChI=1S/C16H24O3/c1-10-6-15(18-5)16(17,11(2)9-19-15)13-8-14(3,4)7-12(10)13/h10,17H,2,6-9H2,1,3-5H3 1244.0;1144.0;796.0;1668.0;1068.0;696.0;1404.0;696.0;696.0;796.0;1256.0;1508.0 2 81.0695:[C]=1[C][C]([C])[C][C]1;93.0696:[C]=1[C]C([C])([C])[C][C]1;95.048:C(=[C])([C])[C]([C][C])[O];95.0856:[C]=1[C]C([C])([C])[C][C]1;121.1011:[C]([C])C=1[C]C([C])([C])[C][C]1;127.0736:C1(=[C])[C]OC([C])([C]1)O[C];131.0702:[C]1[C]OC([C])([C]1[O])O[C];153.0549:[C][C]C1([C](C(=[C])[C]O1)[O])O[C];189.1284:[C]1([C])[C][C]([C]C=2[C]C([C])([C])[C]C12)O[C];205.1588:[C]([C])([C])[C]=C([C]C([C])([C])[C])[C](C(=[C])[C])[O];209.1162:[C]1([C])[C]C2(C(C(=[C])[C]O2)(C([C])=[C]1)[O])O[C];235.1355:[C]1[C]C2(C(C(=[C])[C]O2)(C=3[C][C]([C])[C]C13)[O])O[C] 264.172544628 CNP0357820 C16H24O3 81.0695:[C6H7+H]+H+;93.0696:[C7H10-H]+;95.048:[C6H7O]+;95.0856:[C7H10]+H+;121.1011:[C9H14-H]+;127.0736:[C7H8O2+2H]+H+;131.0702:[C6H8O3+2H]+H+;153.0549:[C8H11O3-2H]+;189.1284:[C13H17O]+;205.1588:[C14H21O]+;209.1162:[C12H16O3]+H+;235.1355:[C14H18O3]+H+ UHFFFAOYSA AZRNIYBMPDJCCN 483.0298734030129 81.0695_313.0;93.0696_286.4;95.048_406.3;95.0856_299.7;121.1011_419.6;127.0736_279.7;131.0702_286.4;153.0549_452.9;189.1284_326.3;205.1588_586.1;209.1162_999.0;235.1355_646.0 12 26 829 829_CNP0357820 0.8485628011892795 0.7642043260900547 InChI=1S/C16H24O3/c1-9(17)12-13(18)10(15(2,3)4)8-11(14(12)19)16(5,6)7/h8,18-19H,1-7H3 1324.0;896.0;1784.0;1584.0;1672.0;1784.0;808.0;1572.0;448.0;1672.0;696.0 2 81.0695:[c]([c])C([C])([C])[C];91.0555:c([c])([c])C([C])([C])[C];93.0696:c([c])([c])C([C])([C])[C];95.048:c([c])([c][O])[C]([C])[C];95.0856:[c][c][c]C([C])([C])[C];109.0639:c([c]C([C])([C])[C])([c])[O];153.0549:C([C])(c1c([c][c][c]c1[O])[O])=O;189.1284:c([c]c([c][O])C([C])([C])[C])([c])C([C])([C])[C];205.1588:c1([c]c(c([c][c]1)[O])C([C])([C])[C])C([C])([C])[C];209.1162:C([C])(c1c([c][c]c(c1[O])C([C])([C])[C])[O])=O;235.1355:c1([c]c(c(c([C]=O)c1[O])[O])C([C])([C])[C])[C]([C])[C] 264.172544628 CNP0030036 C16H24O3 81.0695:[C6H10-H]+;91.0555:[C7H9-2H]+;93.0696:[C7H9]+;95.048:[C6H8O-H]+;95.0856:[C7H10]+H+;109.0639:[C7H10O-H]+;153.0549:[C8H6O3+2H]+H+;189.1284:[C13H19O-2H]+;205.1588:[C14H19O+H]+H+;209.1162:[C12H15O3+H]+H+;235.1355:[C14H18O3]+H+ UHFFFAOYSA YQCPHIAZSZWIDY 482.9293839535181 81.0695_313.0;91.0555_506.2;93.0696_286.4;95.048_406.3;95.0856_299.7;109.0639_392.9;153.0549_452.9;189.1284_326.3;205.1588_586.1;209.1162_999.0;235.1355_646.0 11 26 829 829_CNP0030036 0.8437448365867873 0.7543104937670128 InChI=1S/C16H24O3/c1-2-3-4-5-6-7-8-9-10-13(17)16-14(18)11-12-15(16)19/h11-12,17H,2-10H2,1H3 448.0;1244.0;1320.0;448.0;1244.0;348.0;1144.0 2 95.048:[C]([C])[C][C]C(=[C])[O];109.0639:[C]([C])[C][C][C]C(=[C])[O];127.0736:[C]([C])[C][C]C(=[C][C]=O)[O];153.0549:[C]([C])C(=C1C([C]=[C]C1=O)=O)[O];205.1588:[C]([C])[C][C][C][C][C][C][C][C][C]=[C]C([C])=O;209.1162:[C]([C])[C][C][C][C]C(=C1C([C]=[C]C1=O)=O)[O];235.1355:[C]([C])[C][C][C][C][C][C]C(=C1C([C]=[C]C1=O)=O)[O] 264.172544628 CNP0134820 C16H24O3 95.048:[C6H9O-2H]+;109.0639:[C7H11O-2H]+;127.0736:[C7H9O2+H]+H+;153.0549:[C8H7O3+H]+H+;205.1588:[C14H21O]+;209.1162:[C12H15O3+H]+H+;235.1355:[C14H19O3]+ UHFFFAOYSA CKOHKAIAGBBASB 476.677100126296 95.048_406.3;109.0639_392.9;127.0736_279.7;153.0549_452.9;205.1588_586.1;209.1162_999.0;235.1355_646.0 7 26 829 829_CNP0134820 0.852185942841841 0.7531830783761998 InChI=1S/C16H24O3/c1-9-6-5-7-13-14(19)8-12(10(2)17)15(11(3)18)16(9,13)4/h7,9,12,14-15,19H,5-6,8H2,1-4H3 1392.0;1244.0;1044.0;1156.0;1539.0;1144.0;808.0;696.0;1492.0;696.0;1044.0;696.0 2 81.0695:[C]([C])[C]([C])[C]=[C];91.0555:[C]1[C][C]=[C][C]([C])[C]1;93.0696:[C]1[C][C]=[C][C]([C])[C]1;95.048:[C]([C])[C][C]C([C])=O;95.0856:[C]1[C][C]=[C][C]([C])[C]1;109.0639:[C]([C])[C]([C])C(=[C])[C][O];121.1011:[C]1[C][C]=[C]C([C])([C]1[C])[C];127.0736:C([C])([C]([C])[C]C([C])=O)=O;189.1284:[C]1[C][C]=C([C][C])C([C])([C]1[C])[C]C([C])=O;205.1588:[C]1[C][C]=C2[C][C][C][C](C([C])=O)C2([C])[C]1[C];209.1162:C([C])([C]1[C][C](C(=[C])[C]([C])[C]1C([C])=O)[O])=O;235.1355:[C]1[C][C]=C2[C]([C][C]([C]=O)[C](C([C])=O)C2([C])[C]1)[O] 264.172544628 CNP0169227 C16H24O3 81.0695:[C6H8]+H+;91.0555:[C7H9-2H]+;93.0696:[C7H9]+;95.048:[C6H8O-H]+;95.0856:[C7H9+H]+H+;109.0639:[C7H10O-H]+;121.1011:[C9H13]+;127.0736:[C7H10O2]+H+;189.1284:[C13H18O-H]+;205.1588:[C14H19O+H]+H+;209.1162:[C12H16O3]+H+;235.1355:[C14H18O3]+H+ UHFFFAOYSA ULYNRVYLRQWJPH 475.96464404412393 81.0695_313.0;91.0555_506.2;93.0696_286.4;95.048_406.3;95.0856_299.7;109.0639_392.9;121.1011_419.6;127.0736_279.7;189.1284_326.3;205.1588_586.1;209.1162_999.0;235.1355_646.0 12 26 829 829_CNP0169227 0.8609627457955559 0.7528699553681922 InChI=1S/C16H24O3/c1-10-11(17)6-16(19-5)9-15(18)8-13(2,3)7-12(15)14(10,16)4/h12,18H,1,6-9H2,2-5H3 1392.0;1492.0;1156.0;1244.0;1156.0;1056.0;1056.0;696.0;1244.0;696.0;1492.0;1392.0 2 81.0695:[C](=[C])[C]([C])[C][C];93.0696:[C]1[C]C([C])([C])[C][C]1;95.048:[C]1[C][C]([C])[C][C]1[O];95.0856:[C]1[C]C([C])([C])[C][C]1;109.0639:[C]1[C][C]([C])[C]C1([C])[O];121.1011:[C](=[C])[C]([C])[C][C][C]([C])[C];127.0736:[C]([C]C([C])([C][C])O[C])=O;153.0549:[C](=[C])C([C][C]([C][C][O])O[C])=O;189.1284:[C](=[C])C1([C])[C]2[C]C([C])([C])[C]C2([C][C]1)[O];205.1588:[C](=[C])C1([C])[C]2[C]C([C])([C])[C]C2([C][C]1[C])[O];209.1162:C1(=[C])C([C]C2([C]C([C])([C]C12[C])[O])O[C])=O;235.1355:C1(=[C])C([C]C2([C]C3([C][C][C][C]3C12[C])[O])O[C])=O 264.172544628 CNP0413344 C16H24O3 81.0695:[C6H8]+H+;93.0696:[C7H10-H]+;95.048:[C6H9O-2H]+;95.0856:[C7H10]+H+;109.0639:[C7H11O-2H]+;121.1011:[C9H14-H]+;127.0736:[C7H10O2]+H+;153.0549:[C8H10O3-H]+;189.1284:[C13H18O-H]+;205.1588:[C14H20O]+H+;209.1162:[C12H16O3]+H+;235.1355:[C14H18O3]+H+ UHFFFAOYSA LKHRICKNQALAJX 475.7667698680741 81.0695_313.0;93.0696_286.4;95.048_406.3;95.0856_299.7;109.0639_392.9;121.1011_419.6;127.0736_279.7;153.0549_452.9;189.1284_326.3;205.1588_586.1;209.1162_999.0;235.1355_646.0 12 26 829 829_CNP0413344 0.8557553802325513 0.7521793282311028 InChI=1S/C16H24O3/c1-5-10(2)15(18)19-14-7-6-11(3)16(4)9-12(17)8-13(14)16/h5,11,13-14H,6-9H2,1-4H3 1439.0;1044.0;796.0;1592.0;1539.0;348.0;1044.0;696.0;1256.0;696.0 2 81.0695:[C]1[C][C][C]([C])[C]1;95.048:C1([C][C][C]([C])[C]1)=O;95.0856:[C][C][C]([C])[C]([C])[C];109.0639:C1([C][C]C([C])([C]1)[C])=O;121.1011:[C]1[C][C]([C])[C]([C])[C]([C])[C]1;127.0736:[C]([C])=C([C])C(=O)O[C][C];153.0549:C1([C][C]([C]O[C]=O)[C]([C])[C]1)=O;205.1588:[C]([C])=C([C])[C]O[C]1[C][C][C]([C])[C]([C])[C]1[C];209.1162:[C]1[C][C]([C])C2([C])[C]C([C][C]2[C]1O[C]=O)=O;235.1355:[C]1[C][C]([C])C2([C])[C]C([C][C]2[C]1OC([C]=[C])=O)=O 264.172544628 CNP0212434 C16H24O3 81.0695:[C6H8]+H+;95.048:[C6H8O-H]+;95.0856:[C7H13-2H]+;109.0639:[C7H9O]+;121.1011:[C9H15-2H]+;127.0736:[C7H10O2]+H+;153.0549:[C8H9O3]+;205.1588:[C14H22O-H]+;209.1162:[C12H17O3]+;235.1355:[C14H18O3]+H+ UHFFFAOYSA NTQLFJJSDMFFOW 475.3303366702112 81.0695_313.0;95.048_406.3;95.0856_299.7;109.0639_392.9;121.1011_419.6;127.0736_279.7;153.0549_452.9;205.1588_586.1;209.1162_999.0;235.1355_646.0 10 26 829 829_CNP0212434 0.8534233841932977 0.7517154887149696 InChI=1S/C16H24O3/c1-2-3-4-5-6-7-8-9-10-13(17)16-14(18)11-12-15(16)19/h11-12,18H,2-10H2,1H3 448.0;1408.0;1320.0;448.0;1408.0;348.0;1144.0 2 95.048:[C]([C])[C][C]C([C])=O;109.0639:[C]([C])[C][C][C]C([C])=O;127.0736:[C]([C])[C][C]C([C]=[C][O])=O;153.0549:[C]([C])C(C1=C([C]=[C]C1=O)[O])=O;205.1588:[C]([C])[C][C][C][C][C][C][C][C]C([C]=[C][C])=O;209.1162:[C]([C])[C][C][C][C]C(C1=C([C]=[C]C1=O)[O])=O;235.1355:[C]([C])[C][C][C][C][C][C]C(C1=C([C]=[C]C1=O)[O])=O 264.172544628 CNP0274477 C16H24O3 95.048:[C6H8O-H]+;109.0639:[C7H10O-H]+;127.0736:[C7H9O2+H]+H+;153.0549:[C8H7O3+H]+H+;205.1588:[C14H21O]+;209.1162:[C12H15O3+H]+H+;235.1355:[C14H19O3]+ UHFFFAOYSA XWGJQTPQMMCMGQ 475.03721907831584 95.048_406.3;109.0639_392.9;127.0736_279.7;153.0549_452.9;205.1588_586.1;209.1162_999.0;235.1355_646.0 7 26 829 829_CNP0274477 0.8540711441745834 0.749359346259127 InChI=1S/C16H24O3/c1-9-5-7-15(3)12(9)13-11(6-8-16(15,4)18)10(2)14(17)19-13/h10-11,13,18H,5-8H2,1-4H3 1144.0;1244.0;796.0;1504.0;1168.0;696.0;1056.0;960.0;1516.0;696.0;1056.0;696.0 2 81.0695:[C]1[C][C]=[C][C]1[C];93.0696:[C]1[C]C([C])=[C][C]1[C];95.048:[C][C]C([C])=[C][C][O];95.0856:[C]1[C]C([C])=[C][C]1[C];109.0639:[C][C][C]([C]([C])[C]=O)[C];121.1011:[C]1[C]C([C])=[C]C1([C])[C][C];127.0736:[C][C][C]1[C]([C])C(=O)O[C]1;153.0549:[C]([C][C]1[C]C(=O)O[C]1)[C]([C])[O];189.1284:[C]1[C]C([C])=C2[C]([C][C][C][C]([C])C12[C])[O];205.1588:[C]1[C][C]=C2[C][C]([C][C]C([C])(C12[C])[O])[C][C];209.1162:[C]1[C][C]2[C]([C])C(=O)O[C]2[C][C]([C])C1([C])[O];235.1355:[C]1[C][C]=C2[C]3[C]([C][C]C([C])(C12[C])[O])[C]C(=O)O3 264.172544628 CNP0361547 C16H24O3 81.0695:[C6H7+H]+H+;93.0696:[C7H10-H]+;95.048:[C6H8O-H]+;95.0856:[C7H10]+H+;109.0639:[C7H10O-H]+;121.1011:[C9H12]+H+;127.0736:[C7H10O2]+H+;153.0549:[C8H11O3-2H]+;189.1284:[C13H18O-H]+;205.1588:[C14H21O]+;209.1162:[C12H17O3]+;235.1355:[C14H18O3]+H+ UHFFFAOYSA KPANTTZNWNQAGE 473.5482842661715 81.0695_313.0;93.0696_286.4;95.048_406.3;95.0856_299.7;109.0639_392.9;121.1011_419.6;127.0736_279.7;153.0549_452.9;189.1284_326.3;205.1588_586.1;209.1162_999.0;235.1355_646.0 12 26 829 829_CNP0361547 0.8462824364674567 0.7466000495197525 InChI=1S/C16H24O3/c1-12(2)5-4-9-16(3,19)10-8-13-11-14(17)6-7-15(13)18/h5-7,11,17-19H,4,8-10H2,1-3H3 1772.0;1572.0;1784.0;1584.0;348.0;1572.0;908.0;696.0;1572.0 2 95.048:[c]([c])c(c([C])[c])[O];109.0639:[c]([c])c(c([C][C])[c])[O];121.1011:[C]([C][C][C]([C])[C])=C([C])[C];127.0736:[C]([C][c][c][O])C([C])([C])[O];153.0549:[C]([C]c([c][c][O])[c][O])[C]([C])[O];189.1284:[C]([C][C]C([C])([C][C][c][c][c])[O])=C([C])[C];205.1588:[C]([C][C]C([C])([C][C]c([c])[c][c])[O])=C([C])[C];209.1162:[c]1[c]c([c]c([C][C]C([C])([C][C])[O])c1[O])[O];235.1355:[C]([C][C]C([C])([C][C]c1[c]c([c][c]c1[O])[O])[O])=[C] 264.172544628 CNP0216890 C16H24O3 95.048:[C6H6O]+H+;109.0639:[C7H8O]+H+;121.1011:[C9H15-2H]+;127.0736:[C7H11O2]+;153.0549:[C8H11O3-2H]+;189.1284:[C13H19O-2H]+;205.1588:[C14H20O]+H+;209.1162:[C12H17O3]+;235.1355:[C14H18O3]+H+ UHFFFAOYSA YCQASRKFQYMOAM 471.8045811373121 95.048_406.3;109.0639_392.9;121.1011_419.6;127.0736_279.7;153.0549_452.9;189.1284_326.3;205.1588_586.1;209.1162_999.0;235.1355_646.0 9 26 829 829_CNP0216890 0.838292505145297 0.7450625421686792 InChI=1S/C16H24O3/c1-10-8-12-5-4-11(2)16(3,14(19)6-7-17)15(12)13(18)9-10/h4-5,10,12-13,15,17-18H,2,6-9H2,1,3H3 1044.0;1492.0;1156.0;1044.0;1044.0;1144.0;1044.0;696.0;1056.0;696.0;1044.0;696.0 2 81.0695:[C](=[C])[C][C][C][C];91.0555:[C](=[C][C]=[C])[C]([C])[C];93.0696:[C]1([C])[C][C][C][C][C]1;95.048:[C](=[C])[C]([C])C([C])=O;95.0856:[C](=[C])[C][C][C]([C])[C];109.0639:[C][C]C([C]([C])[C]=[C])=O;121.1011:[C](=[C][C]=[C])[C][C][C]([C])[C];127.0736:[C]([C]C([C]([C])[C]=[C])=O)[O];189.1284:[C]1=[C]C(=[C])C([C])(C([C])=O)[C][C]1[C][C][C];205.1588:[C]1=[C]C(=[C])C([C])(C([C])=O)[C][C]1[C][C]([C])[C];209.1162:[C]1=[C]C(=[C])C([C])(C([C][C][O])=O)[C]([C]1)[C][O];235.1355:[C]1=[C]C(=[C])[C](C([C][C][O])=O)[C]2[C]1[C][C][C][C]2[O] 264.172544628 CNP0073131 C16H24O3 81.0695:[C6H9]+;91.0555:[C7H8-H]+;93.0696:[C7H10-H]+;95.048:[C6H7O]+;95.0856:[C7H11]+;109.0639:[C7H8O]+H+;121.1011:[C9H13]+;127.0736:[C7H10O2]+H+;189.1284:[C13H17O]+;205.1588:[C14H19O+H]+H+;209.1162:[C12H16O3]+H+;235.1355:[C14H18O3]+H+ UHFFFAOYSA MQBHCVAXEBYDLD 470.83297256022286 81.0695_313.0;91.0555_506.2;93.0696_286.4;95.048_406.3;95.0856_299.7;109.0639_392.9;121.1011_419.6;127.0736_279.7;189.1284_326.3;205.1588_586.1;209.1162_999.0;235.1355_646.0 12 26 829 829_CNP0073131 0.8505447770619563 0.7433712042729631 InChI=1S/C16H24O3/c1-9-7-12(17)8-11-5-6-13-14(16(9,11)3)10(2)15(18-4)19-13/h8-10,13-15H,5-7H2,1-4H3 1492.0;1492.0;1856.0;1056.0;1044.0;708.0;1492.0;1144.0;1144.0;696.0;1439.0;796.0 2 81.0695:[C]([C])([C])[C]([C])[C];93.0696:[C][C][C][C]([C])[C][C];95.048:[C][C][C]=[C]C([C])=O;95.0856:[C]([C])[C]([C])[C][C][C];109.0639:[C]1[C]C([C]=[C][C]1[C])=O;121.1011:[C]1([C])[C][C][C]=C([C])[C]1[C];127.0736:[C]1([C])[C][C]([C])O[C]1O[C];153.0549:[C]([C][C]=[C][C]=O)[C]O[C]O[C];189.1284:[C]1[C]C2=[C]C([C][C]C2([C])[C]([C][C])[C]1)=O;205.1588:[C]1[C]C2=[C]C([C][C]([C])C2([C])[C]([C][C])[C]1)=O;209.1162:[C]1[C]C(=[C][C]=O)[C]([C])[C]2[C][C](O[C])O[C]12;235.1355:[C]1[C]C2=[C]C([C][C]C2([C])[C]3[C][C](O[C])O[C]13)=O 264.172544628 CNP0251477 C16H24O3 81.0695:[C6H10-H]+;93.0696:[C7H11-2H]+;95.048:[C6H7O]+;95.0856:[C7H12-H]+;109.0639:[C7H7O+H]+H+;121.1011:[C9H12]+H+;127.0736:[C7H12O2-H]+;153.0549:[C8H10O3-H]+;189.1284:[C13H17O]+;205.1588:[C14H20O]+H+;209.1162:[C12H15O3+H]+H+;235.1355:[C14H18O3]+H+ UHFFFAOYSA ZZZNNZMJLVBNDZ 469.764152690785 81.0695_313.0;93.0696_286.4;95.048_406.3;95.0856_299.7;109.0639_392.9;121.1011_419.6;127.0736_279.7;153.0549_452.9;189.1284_326.3;205.1588_586.1;209.1162_999.0;235.1355_646.0 12 26 829 829_CNP0251477 0.845563107112357 0.7406921587890863 InChI=1S/C16H24O3/c1-10-6-7-14(3)11(2)12-8-13(17)19-16(12,18-5)9-15(10,14)4/h8,10-11H,6-7,9H2,1-5H3 796.0;1392.0;1244.0;1532.0;1056.0;1044.0;696.0;1404.0;696.0;1244.0;1504.0 2 81.0695:[C]([C])([C]=[C])[C][C];93.0696:[C]1[C][C][C]([C])[C]1[C];95.0856:[C]1[C][C][C]([C])[C]1[C];109.0639:[C]([C])([C]=[C][C]=O)[C][C];121.1011:[C]1[C][C][C]([C])C1([C])[C][C];127.0736:[C]([C])[C]([C])[C][C](O[C])[O];153.0549:[C]([C])C1=[C]C(=O)OC1([C])O[C];189.1284:[C]1[C][C]([C])C2([C])[C][C]([C][C]([C])C12[C])[O];205.1588:[C]1[C][C]C2([C])[C][C](C(=[C])[C]([C])C12[C])O[C];209.1162:[C]1([C])C2=[C]C(=O)OC2([C][C]([C])[C]1[C])O[C];235.1355:[C]1[C][C]C2([C])[C]C3(C(=[C]C(=O)O3)[C]C12[C])O[C] 264.172544628 CNP0209163 C16H24O3 81.0695:[C6H8]+H+;93.0696:[C7H11-2H]+;95.0856:[C7H11]+;109.0639:[C7H8O]+H+;121.1011:[C9H15-2H]+;127.0736:[C7H12O2-H]+;153.0549:[C8H10O3-H]+;189.1284:[C13H19O-2H]+;205.1588:[C14H21O]+;209.1162:[C12H16O3]+H+;235.1355:[C14H18O3]+H+ UHFFFAOYSA ZIIKFTNTIVKDCE 468.0711633410236 81.0695_313.0;93.0696_286.4;95.0856_299.7;109.0639_392.9;121.1011_419.6;127.0736_279.7;153.0549_452.9;189.1284_326.3;205.1588_586.1;209.1162_999.0;235.1355_646.0 11 26 829 829_CNP0209163 0.8356781772858444 0.7405912467515866 InChI=1S/C16H24O3/c1-10-5-6-11-13-12(10)15(11,2)7-4-8-16(13,9-19-3)14(17)18/h5,11-13H,4,6-9H2,1-3H3,(H,17,18) 1392.0;1856.0;1392.0;1144.0;708.0;1392.0;796.0;696.0;696.0;1056.0;696.0 2 81.0695:[C]1([C])[C][C][C]1[C];91.0555:[C]([C])[C]1[C][C][C]1[C];93.0696:C([C])(=[C])[C][C][C][C];95.0856:C([C])(=[C])[C][C]([C])[C];121.1011:[C]1[C]=C([C])[C]2[C][C]1[C]2[C];127.0736:[C][C][C][C]([C]O[C])[C]=O;131.0702:[C]([C])[C]([C]O[C])C(=O)[O];189.1284:[C]1[C]=C([C])[C]2[C]([C]1C2([C])[C])[C][C]O[C];205.1588:[C]1[C]=C([C])[C]2[C]3[C]1C2([C])[C][C][C][C]3[C][O];209.1162:[C]1[C][C]C([C]O[C])([C]2[C]C1([C])[C]2)C(=O)[O];235.1355:[C]1[C]=[C][C]2[C]3[C]1[C]2[C][C][C]C3([C]O[C])C(=O)[O] 264.172544628 CNP0144400 C16H24O3 81.0695:[C6H8]+H+;91.0555:[C7H9-2H]+;93.0696:[C7H9]+;95.0856:[C7H10]+H+;121.1011:[C9H12]+H+;127.0736:[C7H10O2]+H+;131.0702:[C6H10O3]+H+;189.1284:[C13H18O-H]+;205.1588:[C14H20O]+H+;209.1162:[C12H18O3-H]+;235.1355:[C14H18O3]+H+ UHFFFAOYSA YRNVWPXTFQGFGI 468.0073932386576 81.0695_313.0;91.0555_506.2;93.0696_286.4;95.0856_299.7;121.1011_419.6;127.0736_279.7;131.0702_286.4;189.1284_326.3;205.1588_586.1;209.1162_999.0;235.1355_646.0 11 26 829 829_CNP0144400 0.8518486596914708 0.7398392452701352 InChI=1S/C16H24O3/c1-10-5-6-15(19-4)11(2)14(18)7-13-12(10)8-16(13,3)9-17/h12-13,15,17H,1-2,5-9H2,3-4H3 1044.0;1144.0;1044.0;1056.0;1044.0;1056.0;1044.0;796.0;1044.0;708.0;1044.0;696.0 2 81.0695:[C]1[C][C]([C])[C]1[C];91.0555:[C](=[C])[C]1[C][C]([C])[C]1;93.0696:[C](=[C])[C]1[C][C]([C])[C]1;95.048:C(=[C])(C([C])=O)[C][C];95.0856:[C]1[C]C([C])([C])[C]1[C];109.0639:[C](=[C])[C]1[C][C]([C][O])[C]1;121.1011:C(=[C])([C])[C]1[C][C]([C])[C]1[C];127.0736:C(=[C])(C([C])=O)[C]([C])O[C];189.1284:[C][C]C(=[C])[C]1[C][C]([C])[C]1[C]C([C]=[C])=O;205.1588:[C]([C]C(=[C])[C]1[C][C]([C])[C]1[C])[C]([C]=[C])O[C];209.1162:C(=[C])(C([C][C]1[C][C]C1([C])[C][O])=O)[C]O[C];235.1355:[C]1[C]C(=[C])[C]2[C][C]([C][O])[C]2[C]C(C(=[C])[C]1[O])=O 264.172544628 CNP0310033 C16H24O3 81.0695:[C6H8]+H+;91.0555:[C7H8-H]+;93.0696:[C7H8]+H+;95.048:[C6H6O]+H+;95.0856:[C7H10]+H+;109.0639:[C7H9O]+;121.1011:[C9H12]+H+;127.0736:[C7H10O2]+H+;189.1284:[C13H16O]+H+;205.1588:[C14H20O]+H+;209.1162:[C12H18O3-H]+;235.1355:[C14H18O3]+H+ UHFFFAOYSA KTZVYIFKRSNKFH 467.5321752900397 81.0695_313.0;91.0555_506.2;93.0696_286.4;95.048_406.3;95.0856_299.7;109.0639_392.9;121.1011_419.6;127.0736_279.7;189.1284_326.3;205.1588_586.1;209.1162_999.0;235.1355_646.0 12 26 829 829_CNP0310033 0.853123155281731 0.7372017624416867 InChI=1S/C16H24O3/c1-9-5-6-15(4)8-16(18)13(7-12(15)10(9)2)11(3)14(17)19-16/h9,11-13,18H,2,5-8H2,1,3-4H3 796.0;1592.0;1492.0;1504.0;1168.0;1056.0;1044.0;696.0;696.0;796.0;1256.0 2 81.0695:[C][C][C]([C])[C]=[C];93.0696:[C](=[C])[C]C([C])([C])[C];95.048:[C]([C])([C][C][C])[C]=O;95.0856:[C]([C])([C])C(=[C])[C][C];121.1011:[C]1[C][C]([C])C(=[C])[C][C]1[C];127.0736:[C]1([C])[C]([C])[C]([C])OC1=O;153.0549:[C]1([C])[C]([C][C])C([C])([O])OC1=O;189.1284:[C]1[C][C]([C])C(=[C])[C]2[C][C][C]([C]C12[C])[O];205.1588:[C]1[C][C]C(=[C])[C]2[C][C]([C][C])[C]([C]C12[C])[O];209.1162:[C](=[C])[C]1[C][C]2[C]([C])C(=O)OC2([C][C]1[C])[O];235.1355:[C]1[C][C]C(=[C])[C]2[C][C]3[C]C(=O)OC3([C]C12[C])[O] 264.172544628 CNP0138761 C16H24O3 81.0695:[C6H10-H]+;93.0696:[C7H10-H]+;95.048:[C6H8O-H]+;95.0856:[C7H11]+;121.1011:[C9H14-H]+;127.0736:[C7H8O2+2H]+H+;153.0549:[C8H11O3-2H]+;189.1284:[C13H18O-H]+;205.1588:[C14H21O]+;209.1162:[C12H16O3]+H+;235.1355:[C14H18O3]+H+ UHFFFAOYSA WKOWPSNZNSWJGS 465.8654509415302 81.0695_313.0;93.0696_286.4;95.048_406.3;95.0856_299.7;121.1011_419.6;127.0736_279.7;153.0549_452.9;189.1284_326.3;205.1588_586.1;209.1162_999.0;235.1355_646.0 11 26 829 829_CNP0138761 0.8480182292218384 0.7353044828005748 InChI=1S/C16H24O3/c1-2-3-4-5-6-7-8-9-12-15(17)13-10-11-14-16(18)19/h2,4-5,7-9,12,15,17H,1,3,6,10-11,13-14H2,(H,18,19) 348.0;796.0;696.0;896.0;796.0;612.0;348.0;712.0;796.0;612.0;972.0;348.0 2 81.0695:[C](=[C])[C][C]=[C][C];91.0555:[C](=[C])[C][C]=[C][C]=[C];93.0696:[C](=[C])[C][C]=[C][C]=[C];95.048:[C]([C])=[C][C]=[C][C][O];95.0856:[C](=[C])[C][C]=[C][C][C];109.0639:[C]([C])=[C][C]=[C][C]([C])[O];121.1011:[C](=[C])[C][C]=[C][C][C]=[C][C];127.0736:[C]([C][C][C][C])[C]C(=O)[O];131.0702:[C]([C][C][C][O])[C]C(=O)[O];189.1284:[C]([C])=[C][C][C]=[C][C]=[C][C]([C][C][C][C])[O];205.1588:[C](=[C])[C][C]=[C][C][C]=[C][C]=[C][C]([C][C][C])[O];209.1162:[C]([C])[C]=[C][C]=[C][C]([C][C][C][C]C(=O)[O])[O] 264.172544628 CNP0183517 C16H24O3 81.0695:[C6H9]+;91.0555:[C7H8-H]+;93.0696:[C7H8]+H+;95.048:[C6H8O-H]+;95.0856:[C7H10]+H+;109.0639:[C7H10O-H]+;121.1011:[C9H12]+H+;127.0736:[C7H10O2]+H+;131.0702:[C6H11O3]+;189.1284:[C13H19O-2H]+;205.1588:[C14H21O]+;209.1162:[C12H18O3-H]+ UHFFFAOYSA CZGIKANMUWRLIP 464.6664887569564 81.0695_313.0;91.0555_506.2;93.0696_286.4;95.048_406.3;95.0856_299.7;109.0639_392.9;121.1011_419.6;127.0736_279.7;131.0702_286.4;189.1284_326.3;205.1588_586.1;209.1162_999.0 12 26 829 829_CNP0183517 0.8440120027444584 0.7329356172254887 InChI=1S/C16H24O3/c1-15(2)6-11-13(7-15)16(3,18-4)5-10-8-19-9-12(10)14(11)17/h8-9,11,13-14,17H,5-7H2,1-4H3 1044.0;1044.0;1056.0;1256.0;796.0;1584.0;696.0;1244.0;696.0;1156.0;1920.0 2 81.0695:[C]1[C][C]([C])[C][C]1;95.048:c1([C])[c]o[c]c1[C];95.0856:[C]1[C]C([C])([C])[C][C]1;109.0639:[C]1([C][C]([C])[C][C]1)[C][O];121.1011:[C]1[C]C([C])([C])[C][C]1[C][C];127.0736:[c]([C][C]([C])O[C])[c][C][O];153.0549:c1([C][C]O[C])[c]o[c]c1[C][O];189.1284:c1([C])[c]o[c]c1[C][C]2[C]C([C])([C])[C][C]2;205.1588:[c]1[C]C([C])([C]2[C]C([C])([C])[C][C]2[C][c]1)O[C];209.1162:c12[C]C([C])([C]([C])[C][C](c2[c]o[c]1)[O])O[C];235.1355:c12[C]C([C])([C]3[C][C][C][C]3[C](c2[c]o[c]1)[O])O[C] 264.172544628 CNP0179106 C16H24O3 81.0695:[C6H9]+;95.048:[C6H4O+2H]+H+;95.0856:[C7H12-H]+;109.0639:[C7H11O-2H]+;121.1011:[C9H14-H]+;127.0736:[C7H10O2]+H+;153.0549:[C8H9O3]+;189.1284:[C13H16O]+H+;205.1588:[C14H20O]+H+;209.1162:[C12H16O3]+H+;235.1355:[C14H18O3]+H+ UHFFFAOYSA MJAOGWGGDHXKJE 463.1695137284347 81.0695_313.0;95.048_406.3;95.0856_299.7;109.0639_392.9;121.1011_419.6;127.0736_279.7;153.0549_452.9;189.1284_326.3;205.1588_586.1;209.1162_999.0;235.1355_646.0 11 26 829 829_CNP0179106 0.8282266510739776 0.7273928703438567 InChI=1S/C16H24O3/c1-2-3-4-5-6-7-8-13-19-16(18)14-9-11-15(17)12-10-14/h9-12,17H,2-8,13H2,1H3 448.0;448.0;2067.0;448.0;348.0;796.0 2 95.048:[c]1[c][c][c][c]c1[O];127.0736:[C]([C])[C][C][C][C]O[C]=O;153.0549:[c]1[c]c([c][c]c1[O])C(=O)O[C];205.1588:[C]([C])[C][C][C][C][C][C][C]O[C]c([c])[c][c];209.1162:[C]([C])[C][C][C]OC(c1[c][c]c([c][c]1)[O])=O;235.1355:[C]([C])[C][C][C][C][C]OC(c1[c][c]c([c][c]1)[O])=O 264.172544628 CNP0388641 C16H24O3 95.048:[C6H5O+H]+H+;127.0736:[C7H12O2-H]+;153.0549:[C8H7O3+H]+H+;205.1588:[C14H22O-H]+;209.1162:[C12H15O3+H]+H+;235.1355:[C14H19O3]+ UHFFFAOYSA MBNSKHJDYXPONL 459.6668440292823 95.048_406.3;127.0736_279.7;153.0549_452.9;205.1588_586.1;209.1162_999.0;235.1355_646.0 6 26 829 829_CNP0388641 0.8269909495887416 0.7267110136720434 InChI=1S/C16H24O3/c1-11(2)13(4)8-15(17)12(3)6-5-7-14-9-16(18)19-10-14/h6,9,13,15,17H,1,5,7-8,10H2,2-4H3 1308.0;1244.0;808.0;1068.0;1244.0;796.0;708.0;696.0;1332.0;696.0;1072.0 2 81.0695:[C]([C][C][C])=[C][C];91.0555:[C]([C][C][C]=[C])=[C][C];93.0696:C(=[C])([C])[C]([C])[C][C];95.048:[C]([C])C(=[C][C]=O)[C];95.0856:C(=[C])([C])[C]([C])[C][C];109.0639:[C][C][C]C(=[C][C]=O)[C];121.1011:C(=[C])([C])[C]([C])[C][C][C][C];189.1284:[C]([C][C][C]=[C])=C([C])[C]([C][C]([C])[C]=[C])[O];205.1588:[C]([C][C][C]=[C])=C([C])[C]([C][C]([C])C(=[C])[C])[O];209.1162:[C]([C][C]C1=[C]C(=O)O[C]1)=[C][C]([C][C][C])[O];235.1355:[C]([C][C]C1=[C]C(=O)O[C]1)=[C][C]([C][C]([C])[C]=[C])[O] 264.172544628 CNP0249112 C16H24O3 81.0695:[C6H8]+H+;91.0555:[C7H9-2H]+;93.0696:[C7H10-H]+;95.048:[C6H7O]+;95.0856:[C7H10]+H+;109.0639:[C7H8O]+H+;121.1011:[C9H14-H]+;189.1284:[C13H19O-2H]+;205.1588:[C14H22O-H]+;209.1162:[C12H16O3]+H+;235.1355:[C14H18O3]+H+ UHFFFAOYSA PRBBTMOZJSVGSU 459.2359532174648 81.0695_313.0;91.0555_506.2;93.0696_286.4;95.048_406.3;95.0856_299.7;109.0639_392.9;121.1011_419.6;189.1284_326.3;205.1588_586.1;209.1162_999.0;235.1355_646.0 11 26 829 829_CNP0249112 0.8287799791811968 0.7192674239598554 InChI=1S/C16H24O3/c1-10-7-13(19-4)9-16(3)6-5-12(8-14(10)16)11(2)15(17)18/h7,12-14H,2,5-6,8-9H2,1,3-4H3,(H,17,18) 1044.0;1244.0;1056.0;1056.0;696.0;1044.0;1044.0;1056.0;696.0;1044.0;696.0 2 81.0695:[C][C][C]([C])[C]=[C];93.0696:[C]1[C][C][C][C][C]1[C];95.048:C(=[C])([C]([C])[C])[C]=O;95.0856:[C]1[C][C][C][C][C]1[C];109.0639:[C][C][C]([C])C(=[C])[C]=O;121.1011:[C]1[C][C]([C][C][C]1[C])[C]=[C];127.0736:[C][C][C]([C])C(=[C])C(=O)[O];189.1284:[C]1[C][C]([C][C](C([C])=[C])[C]1[C])C(=[C])[C]=O;205.1588:[C]1[C][C]([C][C]2C([C])=[C][C]([C][C]12)O[C])[C]=[C];209.1162:C([C])(=[C][C]O[C])[C][C][C]([C])C(=[C])C(=O)[O];235.1355:[C]1[C][C]([C][C]2[C]=[C][C]([C][C]12)O[C])C(=[C])C(=O)[O] 264.172544628 CNP0025916 C16H24O3 81.0695:[C6H8]+H+;93.0696:[C7H11-2H]+;95.048:[C6H6O]+H+;95.0856:[C7H11]+;109.0639:[C7H8O]+H+;121.1011:[C9H12]+H+;127.0736:[C7H10O2]+H+;189.1284:[C13H16O]+H+;205.1588:[C14H20O]+H+;209.1162:[C12H17O3]+;235.1355:[C14H18O3]+H+ UHFFFAOYSA XIHUKVRRMANBAH 454.5320696206503 81.0695_313.0;93.0696_286.4;95.048_406.3;95.0856_299.7;109.0639_392.9;121.1011_419.6;127.0736_279.7;189.1284_326.3;205.1588_586.1;209.1162_999.0;235.1355_646.0 11 26 829 829_CNP0025916 0.8375564123437629 0.7188539455269137 InChI=1S/C16H24O3/c1-11(2)8-16(17)19-10-13-6-7-14(12(3)4)15(9-13)18-5/h6-7,9,11-12H,8,10H2,1-5H3 1224.0;1572.0;1684.0;1572.0;1572.0;1672.0;1967.0;448.0;896.0;696.0;1584.0;1224.0 2 81.0695:[c]([c])[c][C]([C])[C];91.0555:[C]([C])([C])c([c])[c][c];93.0696:[c]([c][c])[c][C]([C])[C];95.048:[c][c][c][c][c]O[C];95.0856:[c]([c][c])[c][C]([C])[C];109.0639:[c]1[c][c][c]c([c]1)O[C];121.1011:[c]([c]c([c])[C])[c][C]([C])[C];127.0736:[C]([C])([C])[C]C(=O)O[C][c];153.0549:c([c])([c][c]O[C])[C]OC([C])=O;205.1588:[c]([c]c([c])[C]O[C][C][C]([C])[C])[c][C]([C])[C];209.1162:[c]1[c]c([c]c(c1[C]([C])[C])O[C])[C]O[C]=O;235.1355:[c]1[c]c([c]c(c1[C]([C])[C])O[C])[C]OC([C][C])=O 264.172544628 CNP0168478 C16H24O3 81.0695:[C6H9]+;91.0555:[C7H8-H]+;93.0696:[C7H9]+;95.048:[C6H6O]+H+;95.0856:[C7H9+H]+H+;109.0639:[C7H6O+2H]+H+;121.1011:[C9H12]+H+;127.0736:[C7H11O2]+;153.0549:[C8H9O3]+;205.1588:[C14H21O]+;209.1162:[C12H15O3+H]+H+;235.1355:[C14H18O3]+H+ UHFFFAOYSA STRDLKHJGYWBET 454.2707770865969 81.0695_313.0;91.0555_506.2;93.0696_286.4;95.048_406.3;95.0856_299.7;109.0639_392.9;121.1011_419.6;127.0736_279.7;153.0549_452.9;205.1588_586.1;209.1162_999.0;235.1355_646.0 12 26 829 829_CNP0168478 0.8214385825100563 0.718772375753334 InChI=1S/C16H24O3/c1-10-8-11-4-6-15(2)16(3,13(18)5-7-19-15)14(11)12(17)9-10/h4,6,10-12,14,17H,5,7-9H2,1-3H3 1392.0;1156.0;1244.0;1168.0;1056.0;1056.0;696.0;1408.0;696.0;1056.0;696.0 2 81.0695:[C]=[C][C][C][C][C];93.0696:[C]1([C])[C][C][C][C][C]1;95.048:[C]1[C][C][C][C]([C]1)[O];95.0856:[C]1([C])[C][C][C][C][C]1;109.0639:[C]1[C][C]([C])[C][C]([C]1)[O];121.1011:[C]=[C][C]1[C][C]([C])[C][C][C]1;127.0736:[C]1[C]C([C]([C])[C]([C])O1)=O;189.1284:[C]1=[C][C]2[C][C]([C])[C][C][C]2[C]([C])C1([C])[O];205.1588:[C]1=[C][C]2[C][C]([C])[C][C][C]2[C]([C])C1([C])O[C];209.1162:[C]1=[C][C][C]([C][O])C2([C])C([C][C]OC12[C])=O;235.1355:[C]1=[C][C]2[C][C][C][C]([C]2C3([C])C([C][C]O[C]13)=O)[O] 264.172544628 CNP0156315 C16H24O3 81.0695:[C6H9]+;93.0696:[C7H10-H]+;95.048:[C6H9O-2H]+;95.0856:[C7H10]+H+;109.0639:[C7H10O-H]+;121.1011:[C9H12]+H+;127.0736:[C7H10O2]+H+;189.1284:[C13H18O-H]+;205.1588:[C14H20O]+H+;209.1162:[C12H16O3]+H+;235.1355:[C14H18O3]+H+ UHFFFAOYSA ZWZKIISAHBGTDY 454.2192300864568 81.0695_313.0;93.0696_286.4;95.048_406.3;95.0856_299.7;109.0639_392.9;121.1011_419.6;127.0736_279.7;189.1284_326.3;205.1588_586.1;209.1162_999.0;235.1355_646.0 11 26 829 829_CNP0156315 0.827690016842808 0.7167380698089234 InChI=1S/C16H24O3/c1-10-9-19-16(18-4)6-5-12-8-13(17)7-11(2)15(12,3)14(10)16/h8,10-11,14H,5-7,9H2,1-4H3 1492.0;1392.0;1856.0;1156.0;1156.0;1492.0;1056.0;1144.0;1144.0;696.0;1439.0;796.0 2 81.0695:[C][C]C(=[C])[C][C];93.0696:[C][C][C][C]([C])[C][C];95.048:[C]1([C])[C]O[C]([C])[C]1;95.0856:[C]([C])[C][C]([C])[C][C];109.0639:[C]1[C]C([C]=[C][C]1[C])=O;121.1011:[C]1([C])[C][C][C]=C([C])[C]1[C];127.0736:[C]1([C])[C]OC([C])([C]1)O[C];153.0549:[C]([C][C]=[C][C]=O)[C](O[C])O[C];189.1284:[C]1[C]C(=[C])C([C])([C][C])[C]2[C]([C])[C]O[C]12;205.1588:[C]1[C]C(=[C])C([C])([C]([C])[C])[C]2[C]([C])[C]O[C]12;209.1162:[C]1[C]C(=[C][C]=O)[C]([C])[C]2[C][C]OC12O[C];235.1355:[C]1[C]C2=[C]C([C][C]C2([C])[C]3[C][C]OC13O[C])=O 264.172544628 CNP0120144 C16H24O3 81.0695:[C6H8]+H+;93.0696:[C7H11-2H]+;95.048:[C6H8O-H]+;95.0856:[C7H12-H]+;109.0639:[C7H7O+H]+H+;121.1011:[C9H12]+H+;127.0736:[C7H12O2-H]+;153.0549:[C8H10O3-H]+;189.1284:[C13H18O-H]+;205.1588:[C14H20O]+H+;209.1162:[C12H15O3+H]+H+;235.1355:[C14H18O3]+H+ UHFFFAOYSA HKQNDBGWZCGOEP 452.9336758400766 81.0695_313.0;93.0696_286.4;95.048_406.3;95.0856_299.7;109.0639_392.9;121.1011_419.6;127.0736_279.7;153.0549_452.9;189.1284_326.3;205.1588_586.1;209.1162_999.0;235.1355_646.0 12 26 829 829_CNP0120144 0.8302563701568917 0.7165181529603588 InChI=1S/C16H24O3/c1-10(15(17)18)12-5-7-16(3)8-6-14(19-4)11(2)13(16)9-12/h12,14H,1,5-9H2,2-4H3,(H,17,18) 1044.0;1408.0;1056.0;1056.0;696.0;1308.0;1044.0;1056.0;696.0;1044.0;696.0 2 81.0695:[C][C][C]([C])[C]=[C];93.0696:[C]1[C][C][C][C][C]1[C];95.048:C(=[C])([C]([C])[C])[C]=O;95.0856:[C]1[C][C][C][C][C]1[C];109.0639:[C][C][C]([C])C(=[C])[C]=O;121.1011:[C]1[C][C][C]C(=[C][C])[C]1[C];127.0736:[C][C][C]([C])C(=[C])C(=O)[O];189.1284:[C]1[C][C]([C]C(=[C][C])C1([C])[C])C(=[C])[C]=O;205.1588:[C]1[C][C]([C]C2=C([C])[C]([C][C][C]12)O[C])[C]=[C];209.1162:C(=[C])([C]([C])[C][C]=C([C])[C]([C])O[C])C(=O)[O];235.1355:[C]1[C][C]([C]C2=[C][C]([C][C][C]12)O[C])C(=[C])C(=O)[O] 264.172544628 CNP0116719 C16H24O3 81.0695:[C6H8]+H+;93.0696:[C7H10-H]+;95.048:[C6H6O]+H+;95.0856:[C7H10]+H+;109.0639:[C7H8O]+H+;121.1011:[C9H13]+;127.0736:[C7H10O2]+H+;189.1284:[C13H16O]+H+;205.1588:[C14H20O]+H+;209.1162:[C12H17O3]+;235.1355:[C14H18O3]+H+ UHFFFAOYSA LUENTXRJJZAOQE 452.7947021329508 81.0695_313.0;93.0696_286.4;95.048_406.3;95.0856_299.7;109.0639_392.9;121.1011_419.6;127.0736_279.7;189.1284_326.3;205.1588_586.1;209.1162_999.0;235.1355_646.0 11 26 829 829_CNP0116719 0.8316418323523104 0.7163303692011276 InChI=1S/C16H24O3/c1-10-7-14(19-4)8-13-6-5-12(9-16(10,13)3)11(2)15(17)18/h8,10,12,14H,2,5-7,9H2,1,3-4H3,(H,17,18) 1044.0;1408.0;1056.0;1056.0;696.0;1308.0;1044.0;1056.0;696.0;1056.0;696.0 2 81.0695:[C][C][C]([C])[C]=[C];93.0696:[C]1[C][C][C][C]([C])[C]1;95.048:C(=[C])([C]([C])[C])[C]=O;95.0856:[C]1[C][C][C][C]([C])[C]1;109.0639:[C][C][C]([C])C(=[C])[C]=O;121.1011:[C]1([C])[C][C][C]=C([C])[C]1[C];127.0736:[C][C][C]([C])C(=[C])C(=O)[O];189.1284:[C]1[C][C]([C]C([C])([C][C])C1=[C])C(=[C])[C]=O;205.1588:[C]1[C][C]([C][C]2[C]([C])[C][C]([C]=C12)O[C])[C]=[C];209.1162:[C]([C][C]([C])C(=[C])C(=O)[O])[C]=[C][C]([C])O[C];235.1355:[C]1[C][C]([C][C]2[C][C][C]([C]=C12)O[C])C(=[C])C(=O)[O] 264.172544628 CNP0419111 C16H24O3 81.0695:[C6H8]+H+;93.0696:[C7H10-H]+;95.048:[C6H6O]+H+;95.0856:[C7H10]+H+;109.0639:[C7H8O]+H+;121.1011:[C9H12]+H+;127.0736:[C7H10O2]+H+;189.1284:[C13H16O]+H+;205.1588:[C14H20O]+H+;209.1162:[C12H17O3]+;235.1355:[C14H18O3]+H+ UHFFFAOYSA KQKVTGHCQMILPT 452.6760345304969 81.0695_313.0;93.0696_286.4;95.048_406.3;95.0856_299.7;109.0639_392.9;121.1011_419.6;127.0736_279.7;189.1284_326.3;205.1588_586.1;209.1162_999.0;235.1355_646.0 11 26 829 829_CNP0419111 0.8353439925223869 0.7146400132324183 InChI=1S/C16H24O3/c1-5-10(2)15(18)19-14-7-6-12-8-13(17)9-16(12,4)11(14)3/h5,11-12,14H,6-9H2,1-4H3 1439.0;1539.0;796.0;1439.0;1539.0;348.0;796.0;696.0;1256.0;696.0 2 81.0695:[C]1[C][C][C][C]1[C];93.0696:[C]1([C])[C][C][C][C]1[C];95.048:[C]1[C]C([C][C]1[C])=O;95.0856:[C]1([C])[C][C][C][C]1[C];109.0639:[C]1([C])[C]C([C][C]1[C])=O;121.1011:[C]1[C][C]C([C])([C])[C]([C])[C]1;127.0736:[C]([C])=C([C])C(=O)O[C][C];205.1588:[C]([C])=C([C])[C]O[C]1[C][C][C]C([C])([C])[C]1[C];209.1162:[C]1[C][C]2[C]C([C]C2([C])[C]([C])[C]1O[C]=O)=O;235.1355:[C]1[C][C]2[C]C([C]C2([C])[C]([C])[C]1OC([C]=[C])=O)=O 264.172544628 CNP0115474 C16H24O3 81.0695:[C6H8]+H+;93.0696:[C7H10-H]+;95.048:[C6H8O-H]+;95.0856:[C7H10]+H+;109.0639:[C7H10O-H]+;121.1011:[C9H15-2H]+;127.0736:[C7H10O2]+H+;205.1588:[C14H22O-H]+;209.1162:[C12H17O3]+;235.1355:[C14H18O3]+H+ UHFFFAOYSA WXJJTQQUCSKWGC 451.6078351775732 81.0695_313.0;93.0696_286.4;95.048_406.3;95.0856_299.7;109.0639_392.9;121.1011_419.6;127.0736_279.7;205.1588_586.1;209.1162_999.0;235.1355_646.0 10 26 829 829_CNP0115474 0.8326054839856513 0.7118600866874292 InChI=1S/C16H24O3/c1-11(2)13(4)8-15(17)12(3)6-5-7-14-9-16(18)19-10-14/h6,9,11,15,17H,4-5,7-8,10H2,1-3H3 1308.0;1244.0;808.0;1068.0;1244.0;796.0;708.0;796.0;896.0;696.0;1072.0 2 81.0695:[C]([C][C][C])=[C][C];91.0555:[C]([C][C][C]=[C])=[C][C];93.0696:[C]([C])([C])C(=[C])[C][C];95.048:[C]([C])C(=[C][C]=O)[C];95.0856:[C]([C])([C])C(=[C])[C][C];109.0639:C([C])(=[C])[C]([C][C]=[C])[O];121.1011:[C]([C])([C])C(=[C])[C][C][C][C];189.1284:[C]([C][C][C]=[C])=C([C])[C]([C]C(=[C])[C][C])[O];205.1588:[C]([C][C][C]=[C])=C([C])[C]([C]C(=[C])[C]([C])[C])[O];209.1162:[C]([C][C]C1=[C]C(=O)O[C]1)=[C][C]([C][C]=[C])[O];235.1355:[C]([C][C]C1=[C]C(=O)O[C]1)=C([C])[C]([C]C(=[C])[C])[O] 264.172544628 CNP0139428 C16H24O3 81.0695:[C6H8]+H+;91.0555:[C7H9-2H]+;93.0696:[C7H10-H]+;95.048:[C6H7O]+;95.0856:[C7H10]+H+;109.0639:[C7H10O-H]+;121.1011:[C9H14-H]+;189.1284:[C13H19O-2H]+;205.1588:[C14H22O-H]+;209.1162:[C12H14O3+2H]+H+;235.1355:[C14H18O3]+H+ UHFFFAOYSA MLDBFIQKOFQUHZ 449.85109530058713 81.0695_313.0;91.0555_506.2;93.0696_286.4;95.048_406.3;95.0856_299.7;109.0639_392.9;121.1011_419.6;189.1284_326.3;205.1588_586.1;209.1162_999.0;235.1355_646.0 11 26 829 829_CNP0139428 0.820255000567978 0.7117538480218867 InChI=1S/C16H24O3/c1-9-11(6-7-17)10(2)14(18)12-8-16(3,4)15(19-5)13(9)12/h15,17-18H,6-8H2,1-5H3 1572.0;1684.0;1584.0;808.0;1572.0;1256.0;1684.0;696.0;1572.0;696.0;1684.0;1672.0 2 81.0695:[c]([C])c([C])[c][C];91.0555:[c]1[C]C([C])([C])[C][c]1;93.0696:[C][C]c([c][C])[c][C];95.048:[c]([C])[c]c([C])[c][O];95.0856:[C][C]c([c][C])[c][C];109.0639:[c]([C])c([C])c([C])[c][O];121.1011:[c]([C])c1[c][C]C([C])([C])[C]1;127.0736:[C]([C]c([c])c([C])[c][O])[O];189.1284:c1([C])[c]c([C])c(c2[C]C([C])([C])[C]c12)[O];205.1588:[C][C]c1c([C])[c]c([C][C]([C])[C])c(c1[C])[O];209.1162:[C]([C]c1c([C])c([c]c(c1[C])[O])[C]O[C])[O];235.1355:[C]([C]c1[c]c2c([C]C([C])([C])[C]2O[C])c([c]1)[O])[O] 264.172544628 CNP0257147 C16H24O3 81.0695:[C6H8]+H+;91.0555:[C7H8-H]+;93.0696:[C7H9]+;95.048:[C6H7O]+;95.0856:[C7H9+H]+H+;109.0639:[C7H9O]+;121.1011:[C9H11+H]+H+;127.0736:[C7H9O2+H]+H+;189.1284:[C13H15O+H]+H+;205.1588:[C14H18O+2H]+H+;209.1162:[C12H16O3]+H+;235.1355:[C14H18O3]+H+ UHFFFAOYSA OCWNKEZMOMOVTR 449.7839591021244 81.0695_313.0;91.0555_506.2;93.0696_286.4;95.048_406.3;95.0856_299.7;109.0639_392.9;121.1011_419.6;127.0736_279.7;189.1284_326.3;205.1588_586.1;209.1162_999.0;235.1355_646.0 12 26 829 829_CNP0257147 0.8127630996311425 0.7113207428718413 InChI=1S/C16H24O3/c1-14(2)10-5-8-16(4)11(9-13(18)19-16)15(10,3)7-6-12(14)17/h10-11H,5-9H2,1-4H3 1492.0;1504.0;1492.0;1256.0;808.0;1492.0;1144.0;1492.0;696.0;1539.0;696.0 2 81.0695:[C][C][C][C]([C])[C];95.048:[C]([C][C]=O)[C]([C])[C];95.0856:[C]([C])[C]([C])[C][C][C];109.0639:[C]([C][C]=O)[C]([C])[C][C];121.1011:[C]1[C][C]C([C])([C])[C][C]1[C];127.0736:[C]([C])C1([C])[C][C]C(=O)O1;153.0549:[C]([C][C]=O)[C]([C])[C][C]C(=O)[O];189.1284:[C]1[C]C([C]([C])[C]2[C][C][C]([C])[C]C12[C])=O;205.1588:[C]1[C]C(C([C])([C])[C]2[C][C][C]([C])[C]C12[C])=O;209.1162:[C]([C][C]=O)[C]1[C][C][C]C2([C])[C]1[C]C(=O)O2;235.1355:[C]1[C]C([C][C]2[C][C]C3([C])[C]([C]C(=O)O3)C12[C])=O 264.172544628 CNP0430438 C16H24O3 81.0695:[C6H10-H]+;95.048:[C6H8O-H]+;95.0856:[C7H12-H]+;109.0639:[C7H10O-H]+;121.1011:[C9H14-H]+;127.0736:[C7H10O2]+H+;153.0549:[C8H10O3-H]+;189.1284:[C13H19O-2H]+;205.1588:[C14H22O-H]+;209.1162:[C12H15O3+H]+H+;235.1355:[C14H18O3]+H+ UHFFFAOYSA JQBCYOREBVVBBP 449.5102637092068 81.0695_313.0;95.048_406.3;95.0856_299.7;109.0639_392.9;121.1011_419.6;127.0736_279.7;153.0549_452.9;189.1284_326.3;205.1588_586.1;209.1162_999.0;235.1355_646.0 11 26 829 829_CNP0430438 0.8333149223846538 0.7069467129305 InChI=1S/C16H24O3/c1-9(2)11-7-15(17)16(4,18)13-8-14(19-5)10(3)6-12(11)13/h6,8-9,11,15,17-18H,7H2,1-5H3 1056.0;1256.0;2020.0;1324.0;796.0;1920.0;1684.0;696.0;1572.0;696.0;1672.0;1244.0 2 81.0695:[C]([C])([C])[C][C][C];91.0555:c1([C])[c][c][c][c][c]1;93.0696:[C]([C])([C])[C]([C])[c][c];95.048:c([C])([c])c([c])O[C];95.0856:[C]([C])([C])[C]([C])[c][c];109.0639:c([C])([c])c([c][c])O[C];121.1011:[C]([C])([C])[C]([C])[c][c][c][C];127.0736:[C]([C])[C][C][C]([C]([C])[O])[O];189.1284:[C]([C])([C])[C]([C])c1[c]c([C])c([c][c]1)O[C];205.1588:[C]([C])([C])[C]1[C][C]C([C])(c([c])c1[c][c][C])[O];209.1162:c1([C])[c][c]c([c]c1O[C])C([C])([C]([C])[O])[O];235.1355:c1([C])[c]c2[C]([C][C](C([C])(c2[c]c1O[C])[O])[O])[C] 264.172544628 CNP0393581 C16H24O3 81.0695:[C6H9]+;91.0555:[C7H4+2H]+H+;93.0696:[C7H10-H]+;95.048:[C6H8O-H]+;95.0856:[C7H10]+H+;109.0639:[C7H8O]+H+;121.1011:[C9H14-H]+;127.0736:[C7H13O2-2H]+;189.1284:[C13H18O-H]+;205.1588:[C14H19O+H]+H+;209.1162:[C12H16O3]+H+;235.1355:[C14H18O3]+H+ UHFFFAOYSA SEGVFKZPKBQZRQ 446.7461500908324 81.0695_313.0;91.0555_506.2;93.0696_286.4;95.048_406.3;95.0856_299.7;109.0639_392.9;121.1011_419.6;127.0736_279.7;189.1284_326.3;205.1588_586.1;209.1162_999.0;235.1355_646.0 12 26 829 829_CNP0393581 0.8127809195131405 0.706534870816329 InChI=1S/C16H24O3/c1-9-5-8-16-10(2)12(14(17)18)13(19-4)15(16,3)7-6-11(9)16/h9,11,13H,5-8H2,1-4H3,(H,17,18) 1392.0;1492.0;1492.0;1144.0;696.0;1392.0;696.0;696.0;1044.0 2 81.0695:[C]1[C][C]([C])[C][C]1;93.0696:[C]1[C][C][C]([C])[C]1[C];95.0856:[C]([C])([C])[C]([C])[C][C];121.1011:[C]1[C][C]2[C][C][C][C]2[C]1[C];153.0549:C([C])(=C([C]O[C])C(=O)[O])[C][C];189.1284:[C]1[C][C]C2([C][C])C([C])=[C][C](C12[C])O[C];205.1588:[C]1[C][C]2[C]([C])[C][C]C32C([C])=[C][C]([C]13)O[C];209.1162:[C]1[C][C][C]2C([C])=C([C](C12[C])O[C])C(=O)[O];235.1355:[C]1[C][C]2[C][C][C]C32[C]=C([C](C13[C])O[C])C(=O)[O] 264.172544628 CNP0386001 C16H24O3 81.0695:[C6H9]+;93.0696:[C7H10-H]+;95.0856:[C7H11]+;121.1011:[C9H13]+;153.0549:[C8H10O3-H]+;189.1284:[C13H18O-H]+;205.1588:[C14H20O]+H+;209.1162:[C12H16O3]+H+;235.1355:[C14H18O3]+H+ UHFFFAOYSA JRFWRMCTZCWPFA 446.4858916079992 81.0695_313.0;93.0696_286.4;95.0856_299.7;121.1011_419.6;153.0549_452.9;189.1284_326.3;205.1588_586.1;209.1162_999.0;235.1355_646.0 9 26 829 829_CNP0386001 0.8264317638293196 0.7034614466607851 InChI=1S/C16H24O3/c1-9-6-5-7-11-8-12-13(10(2)15(17)19-12)14(18-4)16(9,11)3/h9,11-12,14H,5-8H2,1-4H3 796.0;1492.0;1244.0;1416.0;1044.0;1056.0;696.0;1492.0;696.0;1156.0;1392.0 2 81.0695:[C]([C])([C])[C]([C])[C];93.0696:[C]1[C][C][C][C]([C])[C]1;95.048:C([C])(=[C][C][C])[C]=O;95.0856:[C]1[C][C][C][C]([C])[C]1;109.0639:[C]([C])=[C][C]([C][C])O[C];121.1011:[C]1[C][C][C]C([C])([C]1[C])[C];127.0736:[C][C][C][C][C][C]O[C]=O;153.0549:C1([C])=C([C]([C])OC1=O)[C]O[C];205.1588:[C]1[C][C][C]2[C][C]C(=[C][C])[C](C2([C])[C]1)O[C];209.1162:C1([C])=C2[C]([C][C]([C])[C]([C])[C]2O[C])OC1=O;235.1355:[C]1[C][C][C]2[C][C]3C(=[C]C(=O)O3)[C](C2([C])[C]1)O[C] 264.172544628 CNP0292321 C16H24O3 81.0695:[C6H10-H]+;93.0696:[C7H11-2H]+;95.048:[C6H6O]+H+;95.0856:[C7H11]+;109.0639:[C7H10O-H]+;121.1011:[C9H14-H]+;127.0736:[C7H10O2]+H+;153.0549:[C8H10O3-H]+;205.1588:[C14H21O]+;209.1162:[C12H16O3]+H+;235.1355:[C14H18O3]+H+ UHFFFAOYSA WCODIXDFMCJVPU 444.5436795798907 81.0695_313.0;93.0696_286.4;95.048_406.3;95.0856_299.7;109.0639_392.9;121.1011_419.6;127.0736_279.7;153.0549_452.9;205.1588_586.1;209.1162_999.0;235.1355_646.0 11 26 829 829_CNP0292321 0.8154934766178051 0.703311865416461 InChI=1S/C16H24O3/c1-15-7-4-8-16(2,14(17)18)13-11(15)6-5-10(9-19-3)12(13)15/h5,11-13H,4,6-9H2,1-3H3,(H,17,18) 1392.0;1856.0;1656.0;1156.0;1144.0;708.0;1492.0;1144.0;1492.0;696.0;1144.0;1392.0 2 81.0695:[C]1([C])[C][C][C]1[C];91.0555:[C]([C])[C]1[C][C][C]1[C];93.0696:[C]([C])[C]1[C][C][C]1[C];95.048:[C][C][C][C]([C])[C]=O;95.0856:[C]([C][C])[C]([C])[C][C];109.0639:C(=[C])([C]O[C])[C][C][C];121.1011:[C]1[C]=[C][C]2[C][C]1C2([C])[C];127.0736:[C]([C])[C]C([C])([C])C(=O)[O];189.1284:[C]1[C]=C([C]O[C])[C]2[C]([C]1C2([C])[C])[C][C];205.1588:[C]1[C]=C([C][O])[C]2[C]3[C]1C2([C])[C][C][C][C]3[C];209.1162:[C]1[C]=C([C]O[C])[C]2[C]([C]1[C]2)[C]([C])C(=O)[O];235.1355:[C]1[C]=C([C]O[C])[C]2[C]3[C]1[C]2[C][C][C][C]3C(=O)[O] 264.172544628 CNP0283469 C16H24O3 81.0695:[C6H8]+H+;91.0555:[C7H9-2H]+;93.0696:[C7H9]+;95.048:[C6H8O-H]+;95.0856:[C7H12-H]+;109.0639:[C7H10O-H]+;121.1011:[C9H11+H]+H+;127.0736:[C7H10O2]+H+;189.1284:[C13H18O-H]+;205.1588:[C14H20O]+H+;209.1162:[C12H15O3+H]+H+;235.1355:[C14H18O3]+H+ UHFFFAOYSA OPWOCBPQMBCOJY 444.4491535798325 81.0695_313.0;91.0555_506.2;93.0696_286.4;95.048_406.3;95.0856_299.7;109.0639_392.9;121.1011_419.6;127.0736_279.7;189.1284_326.3;205.1588_586.1;209.1162_999.0;235.1355_646.0 12 26 829 829_CNP0283469 0.8281977269318997 0.7003638058909324 InChI=1S/C16H24O3/c1-9-5-6-12(17)15(3)8-7-11-10(2)14(18)19-13(11)16(9,15)4/h10-13,17H,1,5-8H2,2-4H3 1392.0;1504.0;1504.0;1168.0;1056.0;1404.0;796.0;1492.0;696.0;1056.0;696.0 2 81.0695:[C][C]C(=[C])[C][C];93.0696:[C][C]C(=[C])[C]([C])[C];95.048:C(=[C])([C])[C]([C])[C][O];95.0856:[C][C]C(=[C])[C]([C])[C];109.0639:[C](=[C])[C]([C])[C]([C])[C][O];121.1011:[C]1[C]C(=[C])[C]([C])[C]([C])[C]1;127.0736:[C][C][C]1[C]([C])C(=O)O[C]1;189.1284:[C]1[C]C(=[C])C2([C])[C]([C][C][C]C2([C])[C]1)[O];205.1588:[C]1[C]C(=[C])C2([C])[C][C]([C][C]C2([C])[C]1[O])[C];209.1162:[C]1[C][C]2[C]([C])C(=O)O[C]2[C]([C])C1([C])[C][O];235.1355:[C]1[C]C(=[C])C2([C])[C]3[C]([C][C][C]2[C]1[O])[C]C(=O)O3 264.172544628 CNP0170157 C16H24O3 81.0695:[C6H9]+;93.0696:[C7H10-H]+;95.048:[C6H8O-H]+;95.0856:[C7H10]+H+;109.0639:[C7H10O-H]+;121.1011:[C9H12]+H+;127.0736:[C7H10O2]+H+;189.1284:[C13H18O-H]+;205.1588:[C14H21O]+;209.1162:[C12H18O3-H]+;235.1355:[C14H18O3]+H+ UHFFFAOYSA GWYQLTDUSWYHRU 442.586164164677 81.0695_313.0;93.0696_286.4;95.048_406.3;95.0856_299.7;109.0639_392.9;121.1011_419.6;127.0736_279.7;189.1284_326.3;205.1588_586.1;209.1162_999.0;235.1355_646.0 11 26 829 829_CNP0170157 0.82362711729953 0.6928018761122481 InChI=1S/C16H24O3/c1-2-3-4-5-6-7-8-9-10-14(17)13-15-11-12-16(18)19-15/h2,11-14,17H,1,3-10H2 348.0;1160.0;1056.0;1160.0;1332.0;348.0;1056.0;1772.0;1056.0 2 81.0695:[C]([C])[C][C][C][C];95.048:[C]=[C][C]=[C][C]([C])[O];95.0856:[C]([C])[C][C][C][C][C];109.0639:[C]([C])[C]([C]=[C][C]=[C])[O];127.0736:[C]([C])[C][C][C]([C]=[C][O])[O];153.0549:[C]([C])[C]([C]=C1[C]=[C]C(=O)O1)[O];205.1588:[C](=[C])[C][C][C][C][C][C][C][C][C][C]=C([C])[O];209.1162:[C]([C])[C][C][C][C][C]([C]=C1[C]=[C]C(=O)O1)[O];235.1355:[C]([C])[C][C][C][C][C][C][C][C]([C]=[C]OC([C])=O)[O] 264.172544628 CNP0116809 C16H24O3 81.0695:[C6H11-2H]+;95.048:[C6H7O]+;95.0856:[C7H13-2H]+;109.0639:[C7H9O]+;127.0736:[C7H11O2]+;153.0549:[C8H9O3]+;205.1588:[C14H21O]+;209.1162:[C12H17O3]+;235.1355:[C14H21O3-2H]+ UHFFFAOYSA ZILUHCQIRKRPBY 437.8074970401344 81.0695_313.0;95.048_406.3;95.0856_299.7;109.0639_392.9;127.0736_279.7;153.0549_452.9;205.1588_586.1;209.1162_999.0;235.1355_646.0 9 26 829 829_CNP0116809 0.8096382848787443 0.6893551122083642 InChI=1S/C16H24O3/c1-14(2)8-5-9-15(3)12(14)7-6-11-10-13(17)19-16(11,15)18-4/h10,12H,5-9H2,1-4H3 1392.0;1532.0;1404.0;1056.0;1592.0;696.0;696.0;1244.0;1504.0 2 95.048:[C]([C][C]=[C][C]=O)[C];95.0856:[C]([C][C])C([C])([C])[C];121.1011:[C]1[C][C][C]([C])[C]([C])[C]1[C];127.0736:[C][C][C][C]([C])[C](O[C])[O];153.0549:[C]1=[C]C(=O)OC1([C]([C])[C])O[C];189.1284:[C]1[C][C][C](C2([C])[C][C][C]C([C])([C])[C]12)[O];205.1588:[C]1[C]C(=[C])[C](C2([C])[C][C][C][C]([C])[C]12)O[C];209.1162:[C]1[C]C2=[C]C(=O)OC2(C([C])([C][C])[C]1)O[C];235.1355:[C]1[C]C2=[C]C(=O)OC2(C3([C])[C][C][C][C][C]13)O[C] 264.172544628 CNP0235024 C16H24O3 95.048:[C6H6O]+H+;95.0856:[C7H13-2H]+;121.1011:[C9H15-2H]+;127.0736:[C7H12O2-H]+;153.0549:[C8H9O3]+;189.1284:[C13H19O-2H]+;205.1588:[C14H21O]+;209.1162:[C12H16O3]+H+;235.1355:[C14H18O3]+H+ UHFFFAOYSA CJEOFTJYZKKWGO 435.6293576186366 95.048_406.3;95.0856_299.7;121.1011_419.6;127.0736_279.7;153.0549_452.9;189.1284_326.3;205.1588_586.1;209.1162_999.0;235.1355_646.0 9 26 829 829_CNP0235024 0.8056786551176366 0.687186715815061 InChI=1S/C16H24O3/c1-15-7-5-12-9-11(10-17)3-4-13(12)16(15,2)14(18)6-8-19-15/h5,7,11-13,17H,3-4,6,8-10H2,1-2H3 1044.0;1508.0;1156.0;1056.0;1492.0;1044.0;1056.0;1404.0;1492.0;696.0;1056.0;696.0 2 81.0695:[C]1[C][C][C][C][C]1;91.0555:[C]1[C][C][C][C]([C])[C]1;93.0696:[C]1[C][C]([C][C][C]1)[C];95.048:[C]([C])[C]([C])C([C])=O;95.0856:[C]1[C][C]([C][C][C]1)[C];109.0639:[C]([C])[C][C]([C])C([C])=O;121.1011:[C]1[C][C]([C][C]([C]=[C])[C]1)[C];127.0736:[C]1[C]C([C]([C])[C]([C])O1)=O;189.1284:[C]1[C][C][C][C]2[C]=[C][C]([C])C([C])([C]12)[C]=O;205.1588:[C]1[C][C][C][C]2[C]=[C]C([C])([C]([C])[C]12)O[C][C];209.1162:[C]1=[C][C]([C][C][C][O])[C]C([C])([C]=O)C1([C])[O];235.1355:[C]1[C][C]([C][C]2[C]=[C][C]3[C]([C]12)C([C][C]O3)=O)[C][O] 264.172544628 CNP0250464 C16H24O3 81.0695:[C6H9]+;91.0555:[C7H9-2H]+;93.0696:[C7H10-H]+;95.048:[C6H8O-H]+;95.0856:[C7H10]+H+;109.0639:[C7H10O-H]+;121.1011:[C9H12]+H+;127.0736:[C7H10O2]+H+;189.1284:[C13H17O]+;205.1588:[C14H21O]+;209.1162:[C12H16O3]+H+;235.1355:[C14H18O3]+H+ UHFFFAOYSA KWZDAZLEQWOPGV 434.25906658699233 81.0695_313.0;91.0555_506.2;93.0696_286.4;95.048_406.3;95.0856_299.7;109.0639_392.9;121.1011_419.6;127.0736_279.7;189.1284_326.3;205.1588_586.1;209.1162_999.0;235.1355_646.0 12 26 829 829_CNP0250464 0.8109624955527319 0.684791514896461 InChI=1S/C16H24O3/c1-10-8-11-4-7-16(19)13(18)5-6-15(16,3)14(11,2)9-12(10)17/h8,11-12,17,19H,4-7,9H2,1-3H3 1392.0;1856.0;1156.0;1056.0;1056.0;1492.0;1044.0;1044.0;696.0;1056.0;696.0 2 81.0695:[C][C][C][C]=[C][C];93.0696:[C][C][C]([C])[C]([C])[C];95.048:[C]1[C]C([C][C]1[C])=O;95.0856:[C]([C])[C]([C])[C]([C])[C];109.0639:[C]1=[C][C][C]([C])[C][C]1[O];121.1011:C1([C])=[C][C]([C])[C]([C])[C][C]1;127.0736:[C]1[C]C(C([C])([C]1[C])[O])=O;189.1284:[C]1[C][C]2[C]=C([C])[C][C]C2([C])[C]([C])[C]1[O];205.1588:[C]1[C][C]2[C]=C([C])[C][C]C2([C])C([C])([C])[C]1[O];209.1162:[C]1[C]C(C2([C][C][C][C]([C][C][O])C12[C])[O])=O;235.1355:[C]1[C]C(C2([C][C][C]3[C]=[C][C]([C][C]3C12[C])[O])[O])=O 264.172544628 CNP0228575 C16H24O3 81.0695:[C6H9]+;93.0696:[C7H11-2H]+;95.048:[C6H6O]+H+;95.0856:[C7H12-H]+;109.0639:[C7H9O]+;121.1011:[C9H12]+H+;127.0736:[C7H10O2]+H+;189.1284:[C13H18O-H]+;205.1588:[C14H20O]+H+;209.1162:[C12H17O3]+;235.1355:[C14H18O3]+H+ UHFFFAOYSA XUIVUOMONAAENH 432.74544926689344 81.0695_313.0;93.0696_286.4;95.048_406.3;95.0856_299.7;109.0639_392.9;121.1011_419.6;127.0736_279.7;189.1284_326.3;205.1588_586.1;209.1162_999.0;235.1355_646.0 11 26 829 829_CNP0228575 0.822264807472485 0.6832116627858618 InChI=1S/C16H24O3/c1-10-13(17)7-6-11-8-14(18)12(9-16(10,11)4)15(2,3)19-5/h8-10,13,17H,6-7H2,1-5H3 1392.0;1492.0;1156.0;1056.0;1056.0;1392.0;1392.0;1044.0;696.0;1056.0;696.0 2 81.0695:[C]([C])[C]([C])[C]=[C];93.0696:[C]([C])[C]([C])C([C])=[C];95.048:C(=[C])([C]=O)[C]([C])[C];95.0856:[C]([C])[C]([C])C([C])=[C];109.0639:[C]([C])[C]([C])[C]=[C][C]=O;121.1011:[C]1[C]C(=[C])[C]([C])[C]([C])[C]1;127.0736:C(=[C])([C]=O)C([C])([C])O[C];189.1284:[C]([C])C1([C])[C]=C(C([C]=C1[C])=O)[C]([C])[C];205.1588:[C]1[C]C(=[C])C([C])([C]=[C][C]([C])[C])[C]([C])[C]1[O];209.1162:[C]([C][C]=[C]C(C(=[C])C([C])([C])O[C])=O)[C][O];235.1355:[C]1[C]C2=[C]C(C(=[C]C2([C])[C][C]1[O])[C]([C])O[C])=O 264.172544628 CNP0077398 C16H24O3 81.0695:[C6H8]+H+;93.0696:[C7H10-H]+;95.048:[C6H6O]+H+;95.0856:[C7H10]+H+;109.0639:[C7H8O]+H+;121.1011:[C9H12]+H+;127.0736:[C7H10O2]+H+;189.1284:[C13H15O+H]+H+;205.1588:[C14H20O]+H+;209.1162:[C12H17O3]+;235.1355:[C14H18O3]+H+ UHFFFAOYSA BPKIRHCZBVPYKX 431.7470814476312 81.0695_313.0;93.0696_286.4;95.048_406.3;95.0856_299.7;109.0639_392.9;121.1011_419.6;127.0736_279.7;189.1284_326.3;205.1588_586.1;209.1162_999.0;235.1355_646.0 11 26 829 829_CNP0077398 0.805333478286971 0.682003181944585 InChI=1S/C16H24O3/c1-9-5-6-15(4)14(2,3)11-8-16(9,15)12(17)7-10(11)13(18)19/h7,9,11-12,17H,5-6,8H2,1-4H3,(H,18,19) 1492.0;1492.0;1144.0;696.0;1392.0;696.0;696.0;1492.0 2 81.0695:C([C])([C])([C])[C][C];95.0856:[C]([C])([C])[C][C]([C])[C];127.0736:C(=[C])([C][C]([C])[C])C(=O)[O];153.0549:[C]([C])([C])[C][C]([C]=[C]C(=O)[O])[O];189.1284:[C]([C])C12[C][C]([C]=[C][C]1[O])C([C])([C])[C]2[C];205.1588:[C]1[C][C]([C])C23[C][C]([C]=[C][C]2[O])[C]([C])C13[C];209.1162:C1(=[C][C]([C]2[C][C]1C([C])([C])[C]2[C])[O])C(=O)[O];235.1355:[C]1[C][C]C23[C][C](C(=[C][C]2[O])C(=O)[O])[C]([C])C13[C] 264.172544628 CNP0395578 C16H24O3 81.0695:[C6H10-H]+;95.0856:[C7H11]+;127.0736:[C7H9O2+H]+H+;153.0549:[C8H10O3-H]+;189.1284:[C13H18O-H]+;205.1588:[C14H20O]+H+;209.1162:[C12H16O3]+H+;235.1355:[C14H18O3]+H+ UHFFFAOYSA OHVOURKKOMEQPG 430.9833970660165 81.0695_313.0;95.0856_299.7;127.0736_279.7;153.0549_452.9;189.1284_326.3;205.1588_586.1;209.1162_999.0;235.1355_646.0 8 26 829 829_CNP0395578 0.8148462635552961 0.6800393568392548 InChI=1S/C16H24O3/c1-14(18)7-5-12-11(10-14)4-9-16(3)15(12,2)8-6-13(17)19-16/h4,9,11-12,18H,5-8,10H2,1-3H3 1392.0;1156.0;1168.0;1244.0;808.0;1056.0;1392.0;1408.0;696.0;1056.0;696.0 2 81.0695:[C]=[C][C]([C])[C][C];93.0696:[C]1[C][C][C][C][C]1[C];95.048:[C]1[C][C][C][C][C]1[O];95.0856:[C]1[C][C][C][C][C]1[C];109.0639:[C]1[C][C][C]([C])[C][C]1[O];121.1011:[C]1[C][C][C]([C]=[C])[C][C]1[C];127.0736:[C]1[C]C(=O)O[C]([C])[C]1[C];189.1284:[C]1[C][C]2[C]([C]=[C]C([C])([C]2[C])[O])[C][C]1[C];205.1588:[C]1[C][C]2[C]([C]=[C][C]([C])C2([C])[C])[C]C1([C])[O];209.1162:[C](=[C][C]([C]C([C])([C])[O])[C][C])[C]([C])O[C]=O;235.1355:[C]1[C][C]2[C]([C]=[C]C3([C])[C]2[C][C]C(=O)O3)[C][C]1[O] 264.172544628 CNP0073066 C16H24O3 81.0695:[C6H8]+H+;93.0696:[C7H10-H]+;95.048:[C6H9O-2H]+;95.0856:[C7H10]+H+;109.0639:[C7H10O-H]+;121.1011:[C9H12]+H+;127.0736:[C7H10O2]+H+;189.1284:[C13H18O-H]+;205.1588:[C14H22O-H]+;209.1162:[C12H17O3]+;235.1355:[C14H18O3]+H+ UHFFFAOYSA PVEDCQZJTQKQDQ 429.7423823060479 81.0695_313.0;93.0696_286.4;95.048_406.3;95.0856_299.7;109.0639_392.9;121.1011_419.6;127.0736_279.7;189.1284_326.3;205.1588_586.1;209.1162_999.0;235.1355_646.0 11 26 829 829_CNP0073066 0.8085228446014459 0.6782872333789927 InChI=1S/C16H24O3/c1-18-15-12-9-11-14(16(15)19-2)10-7-5-3-4-6-8-13-17/h9,11-13H,3-8,10H2,1-2H3 1291.0;1772.0;1572.0;1572.0;708.0;1291.0;808.0;1572.0;1684.0;1572.0;720.0;1324.0 2 81.0695:[C]([C][C])[C][C][C];91.0555:[C]([C])[C][c][c][c][c];93.0696:[C]([C])[C][c][c][c][c];95.048:[c]([c])c([C])[c]O[C];95.0856:[C]([C][C][C])[C][C][C];109.0639:[C]([C])c([c][c])[c]O[C];121.1011:[C][C][C][C][C][c][c][c][c];127.0736:[c][c][c]c([c]O[C])O[C];189.1284:[C]([C][C][C][C]c1[c][c][c][c]c1O[C])[C];205.1588:[C]([C][C][C][C]c1[c][c][c][c]c1O[C])[C][C];209.1162:[C]([C][C][C][C][c]c([c][O])O[C])[C][C][C]=O;235.1355:[C]([C][C][C][C]c1[c][c][c]c(c1[O])[O])[C][C][C]=O 264.172544628 CNP0189652 C16H24O3 81.0695:[C6H11-2H]+;91.0555:[C7H9-2H]+;93.0696:[C7H9]+;95.048:[C6H7O]+;95.0856:[C7H13-2H]+;109.0639:[C7H9O]+;121.1011:[C9H13]+;127.0736:[C7H9O2+H]+H+;189.1284:[C13H17O]+;205.1588:[C14H19O+H]+H+;209.1162:[C12H18O3-H]+;235.1355:[C14H18O3]+H+ UHFFFAOYSA CQJHXJXMZCEKEG 428.63514975790974 81.0695_313.0;91.0555_506.2;93.0696_286.4;95.048_406.3;95.0856_299.7;109.0639_392.9;121.1011_419.6;127.0736_279.7;189.1284_326.3;205.1588_586.1;209.1162_999.0;235.1355_646.0 12 26 829 829_CNP0189652 0.8066829425536833 0.6766299882238829 InChI=1S/C16H24O3/c1-2-3-4-6-9-12-15(17)13-10-7-5-8-11-14-16(18)19/h2,4,6-7,9-10,12,15,17H,1,3,5,8,11,13-14H2,(H,18,19) 612.0;348.0;896.0;796.0;348.0;448.0;712.0;708.0;808.0;348.0 2 81.0695:[C](=[C])[C][C]=[C][C];93.0696:[C](=[C])[C][C]=[C][C]=[C];95.048:[C]([C])=[C][C]=[C][C][O];95.0856:[C](=[C])[C][C]=[C][C]=[C];109.0639:[C]([C][C][C][C][C]=O)=[C];121.1011:[C](=[C])[C][C]=[C][C]=[C][C][C];127.0736:[C]([C][C][C][C]C(=O)[O])=[C];189.1284:[C]([C])=[C][C]=[C][C]([C][C]=[C][C][C][C][C])[O];205.1588:[C](=[C])[C][C]=[C][C]=[C][C]([C][C]=[C][C][C][C])[O];209.1162:[C]([C][C][C][C]C(=O)[O])=[C][C][C]([C]=[C][C])[O] 264.172544628 CNP0140252 C16H24O3 81.0695:[C6H8]+H+;93.0696:[C7H9]+;95.048:[C6H8O-H]+;95.0856:[C7H9+H]+H+;109.0639:[C7H9O]+;121.1011:[C9H11+H]+H+;127.0736:[C7H11O2]+;189.1284:[C13H19O-2H]+;205.1588:[C14H21O]+;209.1162:[C12H18O3-H]+ UHFFFAOYSA NFDPIAFIGHELOJ 427.5878743703024 81.0695_313.0;93.0696_286.4;95.048_406.3;95.0856_299.7;109.0639_392.9;121.1011_419.6;127.0736_279.7;189.1284_326.3;205.1588_586.1;209.1162_999.0 10 26 829 829_CNP0140252 0.8081864212434868 0.6528483686908433 InChI=1S/C16H24O3/c1-10-9-19-12-8-16(17)7-5-6-11(2)15(16,3)14(18-4)13(10)12/h9,11,14,17H,5-8H2,1-4H3 2382.0;696.0;1815.0;1256.0;696.0;1244.0;696.0;1156.0;1920.0 2 81.0695:c([C])([c])[c][c][C];95.048:c1([C])[c]oc([C])[c]1;109.0639:[C]1[C][C][C]([C]([C])[C]1)[O];121.1011:[C]1[C][C][C]([C])[C]([C])[C]1[C];127.0736:[C][C][C][C]([C][c]o[c])[O];189.1284:[C]1[C][C][C]2[C][c][c][C](C2([C])[C]1[C])O[C];205.1588:[C]1[C][C][C]([C]c2[c]c([C])[c]o2)[C]([C])[C]1[C];209.1162:c1([C])[c]oc2[C]C([C])([C]([C])[C](c12)O[C])[O];235.1355:[C]1[C][C]C2([C]c3c([c][c]o3)[C](C2([C])[C]1)O[C])[O] 264.172544628 CNP0278199 C16H24O3 81.0695:[C6H6+2H]+H+;95.048:[C6H6O]+H+;109.0639:[C7H11O-2H]+;121.1011:[C9H14-H]+;127.0736:[C7H10O2]+H+;189.1284:[C13H18O-H]+;205.1588:[C14H18O+2H]+H+;209.1162:[C12H16O3]+H+;235.1355:[C14H18O3]+H+ UHFFFAOYSA SIYTYNVDUNLHNR 412.5593767834485 81.0695_313.0;95.048_406.3;109.0639_392.9;121.1011_419.6;127.0736_279.7;189.1284_326.3;205.1588_586.1;209.1162_999.0;235.1355_646.0 9 26 829 829_CNP0278199 0.7806292919738793 0.649180436356223 InChI=1S/C16H24O3/c1-14-6-4-5-9-8-15(14,2)16(18)11(19-3)7-10(17)13(16)12(9)14/h7,9,11-13,17-18H,4-6,8H2,1-3H3 1492.0;1492.0;1056.0;1392.0;1156.0;1144.0;696.0;1044.0;1656.0 2 81.0695:[C]([C])[C]([C])[C][C];95.0856:[C]([C])[C]([C])[C][C][C];121.1011:[C]1[C][C][C]2[C][C]1[C][C]2[C];127.0736:[C]([C])([C]([C]([C])[C])[O])O[C];153.0549:C1(=[C][C]([C]([C]1[C][C])[O])O[C])[O];189.1284:[C]1[C][C]C2([C])[C]3[C]1[C]C2([C])C([C])([C]3)[O];205.1588:[C]1[C][C]C2([C])[C]3[C]1[C]C2([C])[C]([C]O[C])[C]3;209.1162:[C]1[C]C2([C])[C][C]1[C]3C(=[C][C](C32[O])O[C])[O];235.1355:[C]1[C][C][C]2[C]3[C]1[C][C]2C4([C]([C]=C([C]34)[O])O[C])[O] 264.172544628 CNP0100824 C16H24O3 81.0695:[C6H10-H]+;95.0856:[C7H11]+;121.1011:[C9H13]+;127.0736:[C7H11O2]+;153.0549:[C8H10O3-H]+;189.1284:[C13H17O]+;205.1588:[C14H19O+H]+H+;209.1162:[C12H15O3+H]+H+;235.1355:[C14H18O3]+H+ UHFFFAOYSA ORWWLYZBBATSFI 410.2414727330955 81.0695_313.0;95.0856_299.7;121.1011_419.6;127.0736_279.7;153.0549_452.9;189.1284_326.3;205.1588_586.1;209.1162_999.0;235.1355_646.0 9 26 829 829_CNP0100824 0.7826707959104814 0.6270212141720857 InChI=1S/C16H24O3/c1-9(17)5-6-13-15(3)7-11-10(2)14(18)19-12(11)8-16(13,15)4/h9,11-13,17H,2,5-8H2,1,3-4H3 1044.0;1244.0;1068.0;1416.0;1044.0;1056.0;1492.0;1404.0;696.0;1056.0 2 81.0695:[C]1([C])[C]([C])[C]1[C];93.0696:[C]1([C])C([C])([C])[C]1[C];95.048:C(=[C])([C][C][C])[C]=O;95.0856:[C]1([C])C([C])([C])[C]1[C];109.0639:C(=[C])([C][C][C][C])[C]=O;121.1011:[C]1[C]C2([C])[C]C2([C])[C][C]1;189.1284:C(=[C])([C]1[C]C2([C])[C]([C])C2([C])[C][C]1)[C]=O;205.1588:[C]([C][C][O])[C]1C2([C])[C][C]([C]=[C])[C][C]C12[C];209.1162:[C]([C][C]([C])[O])[C][C]([C])[C][C]OC([C]=[C])=O;235.1355:[C]([C][C][O])[C]1[C]2[C][C]3C(=[C])C(=O)O[C]3[C]C12[C] 264.172544628 CNP0079555 C16H24O3 81.0695:[C6H9]+;93.0696:[C7H11-2H]+;95.048:[C6H6O]+H+;95.0856:[C7H11]+;109.0639:[C7H8O]+H+;121.1011:[C9H13]+;189.1284:[C13H17O]+;205.1588:[C14H21O]+;209.1162:[C12H18O3-H]+;235.1355:[C14H18O3]+H+ UHFFFAOYSA FDFBRCKWUMZDTG 396.23822889773743 81.0695_313.0;93.0696_286.4;95.048_406.3;95.0856_299.7;109.0639_392.9;121.1011_419.6;189.1284_326.3;205.1588_586.1;209.1162_999.0;235.1355_646.0 10 26 829 829_CNP0079555 0.7790355069699519 0.6030259108233449 InChI=1S/C16H24O3/c1-14-6-4-5-9-7-10(14)13-11(17)8-12(19-3)16(13,18)15(9,14)2/h8-10,12-13,17-18H,4-7H2,1-3H3 1492.0;1056.0;1492.0;1156.0;1144.0;696.0;1044.0;1392.0 2 81.0695:[C]([C])[C]([C])[C][C];95.0856:[C][C][C][C]([C])[C][C];121.1011:[C]1[C][C][C]2[C][C][C]1[C]2[C];127.0736:[C]([C])[C]C(=[C][C]O[C])[O];189.1284:[C]1[C][C]C2([C])[C]3[C][C]1C2([C])C([C])([C]3)[O];205.1588:[C]1[C][C]C2([C])[C]3[C][C]1C2([C])[C]([C]O[C])[C]3;209.1162:[C]1[C][C]2[C]3C(=[C][C](C3(C1([C])[C]2)[O])O[C])[O];235.1355:[C]1[C][C][C]2[C]3[C][C]1[C]2C4([C]([C]=C([C]34)[O])O[C])[O] 264.172544628 CNP0095604 C16H24O3 81.0695:[C6H10-H]+;95.0856:[C7H12-H]+;121.1011:[C9H13]+;127.0736:[C7H10O2]+H+;189.1284:[C13H17O]+;205.1588:[C14H19O+H]+H+;209.1162:[C12H15O3+H]+H+;235.1355:[C14H18O3]+H+ UHFFFAOYSA HLBDFWVKKWDTCV 381.0746964910658 81.0695_313.0;95.0856_299.7;121.1011_419.6;127.0736_279.7;189.1284_326.3;205.1588_586.1;209.1162_999.0;235.1355_646.0 8 26 829 829_CNP0095604 0.7556457426621563 0.5032374887735094 InChI=1S/C16H24O3/c1-12(5-4-10-16(2,3)19)6-7-13-11-14(17)8-9-15(13)18/h6,8-9,11,17-19H,4-5,7,10H2,1-3H3 796.0;1772.0;1572.0;1572.0;808.0;796.0;1584.0;1572.0;908.0;696.0 2 81.0695:[C]([C][C])C([C])=[C];91.0555:[C]([C]=C([C])[C])[c][c];93.0696:[C]([C]=C([C])[C])[c][c];95.048:[c]([c])c(c([C])[c])[O];95.0856:[C]([C][C])C([C])=[C][C];109.0639:[C]([C]=C([C])[C])[c][c][O];121.1011:[C]([C][C][C]([C])[C])C([C])=[C];189.1284:[C]([C][C])C([C])=[C][C]c1[c][c][c][c]c1[O];205.1588:[C]([C][C]C([C])([C])[O])C([C])=[C][C]c([c])[c][c];235.1355:[C]([C][C][C]([C])[O])[C]=[C][C]c1[c]c([c][c]c1[O])[O] 264.172544628 CNP0115638 C16H24O3 81.0695:[C6H10-H]+;91.0555:[C7H9-2H]+;93.0696:[C7H9]+;95.048:[C6H6O]+H+;95.0856:[C7H12-H]+;109.0639:[C7H9O]+;121.1011:[C9H15-2H]+;189.1284:[C13H15O+H]+H+;205.1588:[C14H20O]+H+;235.1355:[C14H18O3]+H+ UHFFFAOYSA YOBDDARJMFADCA 318.01464888209443 81.0695_313.0;91.0555_506.2;93.0696_286.4;95.048_406.3;95.0856_299.7;109.0639_392.9;121.1011_419.6;189.1284_326.3;205.1588_586.1;235.1355_646.0 10 26 829 829_CNP0115638 0.6952701614893007 0.451267569500519 InChI=1S/C16H24O3/c1-14-6-10-2-3-11(14)13(18)15(9-17)5-4-12(15)16(19,7-10)8-14/h2-3,10-13,17-19H,4-9H2,1H3 1392.0;1492.0;1156.0;1392.0;1492.0;1492.0;796.0;1656.0;1392.0 2 81.0695:[C](=[C])[C][C]([C])[C];93.0696:[C](=[C])[C]C([C])([C])[C];95.048:[C]1[C][C]C1([C])[C][O];95.0856:[C](=[C])[C]C([C])([C])[C];109.0639:[C](=[C])[C]([C][O])[C]([C])[C];121.1011:[C]([C])([C]C([C])([C])[C][C])[C];127.0736:[C](=[C])[C][C]([C]([C])[C][O])[O];209.1162:[C](=[C])[C][C](C1([C][C][C]1C([C])([C])[O])[C][O])[O];235.1355:[C]1=[C][C]2[C]C3([C])[C]C([C]2)([C][C]([C][O])[C]([C]13)[O])[O] 264.172544628 CNP0090786 C16H24O3 81.0695:[C6H8]+H+;93.0696:[C7H10-H]+;95.048:[C6H8O-H]+;95.0856:[C7H10]+H+;109.0639:[C7H10O-H]+;121.1011:[C9H13]+;127.0736:[C7H10O2]+H+;209.1162:[C12H18O3-H]+;235.1355:[C14H20O3-H]+ UHFFFAOYSA LUGIWQTXOOLMJW 285.17290716227365 81.0695_313.0;93.0696_286.4;95.048_406.3;95.0856_299.7;109.0639_392.9;121.1011_419.6;127.0736_279.7;209.1162_999.0;235.1355_646.0 9 26 829 829_CNP0090786 0.6694625498619672 0.3545416342918756 InChI=1S/C19H21N/c1-20-14-6-11-19-17-9-4-2-7-15(17)12-13-16-8-3-5-10-18(16)19/h2-5,7-11,20H,6,12-14H2,1H3/p+1 2120.0;696.0;2020.0;1629.0;796.0 2 81.0695:[c]([c])[c][c][C][C];91.0555:[c]1[c][c]c([C])[c][c]1;93.0696:[c]([c])[c]c([c])[C][C];209.1162:[c]1[c][c]c2[C][C]c([c])[c]C(=[C][C][C][N+])c2[c]1;235.1355:[c]1[c][c][c]c([c]1)C(=[C][C][C][N+][C])c2[c][c][c][c][c]2 264.17467612409 CNP0027265 C19H22N+ 81.0695:[C6H6+2H]+H+;91.0555:[C7H6]+H+;93.0696:[C7H7+H]+H+;209.1162:[C15H16N-H]+;235.1355:[C17H18N-H]+ UHFFFAOYSA PHVGLTMQBUFIQQ 224.04815988214176 81.0695_313.0;91.0555_506.2;93.0696_286.4;209.1162_999.0;235.1355_646.0 5 26 829 829_CNP0027265 0.6070188276217082 1.0 InChI=1S/C21H21N3O5/c1-29-20(27)15-7-9-16(10-8-15)22-18(25)13-17-19(26)24(21(28)23-17)12-11-14-5-3-2-4-6-14/h2-10,17H,11-13H2,1H3,(H,22,25)(H,23,28) 448.0;305.0;665.0;1278.0;970.0;1672.0;1772.0;1158.0;348.0;305.0;405.0;896.0;1629.0;765.0;865.0;1423.0;405.0;1466.0 2 79.0543:[c]1[c][c][c][c][c]1;105.0692:[c]1[c][c][c]c([c]1)[C][C];121.026:[c]1[c]c([c][c][c]1)C(=O)[O];130.0669:[c]1[c][c][c]c([c]1)[C][C][N][C];144.0798:[c]1[c][c][c]c([c]1)[C][C][N][C]=[N];154.065:[C]([C][c])N1C([C]([C])N=C1[O])=O;155.0719:[C]([C][c])N1C([C]([C])N=C1[O])=O;163.1103:[c]1[c][c][c]c([c]1)[C][C][N]C([C])=O;218.0947:[c]1[c][c][c]c([c]1)[C][C]N2C([C]([C])N=C2[O])=O;246.0917:[c]1[c][c][c]c([c]1)[C][C]N2C([C]([C][C]=O)N=C2[O])=O;247.097:[c]1[c][c][c]c([c]1)[C][C]N2C([C]([C][C]=O)N=C2[O])=O;248.1069:[c]1[c][c][c][c]c1[N]C([C][C]2C(N([C])C(=N2)[O])=O)=O;249.1082:[c]([c])c([c][c])[C][C]N1C([C]([C]C([N])=O)N=C1[O])=O;274.0877:[c]1[c]c([c][c]c1[N]C([C][C]2C([N][C]=N2)=O)=O)C(=O)O[C];275.0899:[c]1[c]c([c][c]c1[N]C([C][C]2C([N][C]=N2)=O)=O)C(=O)O[C];279.0936:[c]1[c]c([c][c]c1[N]C([C][C]C([N][C][O])=O)=O)C(=O)O[C];292.095:[c]1[c]c([c][c]c1[N]C([C][C]2C([N]C(=N2)[O])=O)=O)C(=O)O[C];293.0999:[c]1[c]c([c][c]c1[N]C([C][C]C(N([C])[C][O])=O)=O)C(=O)O[C] 395.148120772 CNP0288123 C21H21N3O5 79.0543:[C6H5+H]+H+;105.0692:[C8H9]+;121.026:[C7H4O2]+H+;130.0669:[C9H8N]+;144.0798:[C9H8N2]+;154.065:[C7H8N2O2+H]+H+;155.0719:[C7H8N2O2+2H]+H+;163.1103:[C10H10NO+2H]+H+;218.0947:[C12H13N2O2]+H+;246.0917:[C13H13N2O3]+H+;247.097:[C13H13N2O3+H]+H+;248.1069:[C12H11N3O3+2H]+H+;249.1082:[C12H13N3O3+H]+H+;274.0877:[C13H10N3O4+H]+H+;275.0899:[C13H10N3O4+2H]+H+;279.0936:[C13H12N2O5+2H]+H+;292.095:[C13H12N3O5+H]+H+;293.0999:[C14H14N2O5+2H]+H+ UHFFFAOYSA QJDBRFWHUXQNPC 448.5226045918391 79.0543_71.8;105.0692_421.5;121.026_64.0;130.0669_121.8;144.0798_109.3;154.065_234.1;155.0719_109.3;163.1103_78.0;218.0947_118.6;246.0917_999.0;247.097_142.0;248.1069_249.8;249.1082_64.0;274.0877_312.2;275.0899_85.9;279.0936_95.2;292.095_343.4;293.0999_106.1 18 19 840 840_CNP0288123 0.9146769350819488 0.9331815061305364 InChI=1S/C21H21N3O5/c25-19(22-12-15-6-7-17-18(10-15)29-13-28-17)11-16-20(26)24(21(27)23-16)9-8-14-4-2-1-3-5-14/h1-7,10,16H,8-9,11-13H2,(H,22,25)(H,23,27) 448.0;305.0;348.0;1201.0;970.0;1672.0;1772.0;1158.0;348.0;613.0;613.0;713.0;1572.0;765.0;865.0;1225.0;405.0;1268.0 2 79.0543:[c]1[c][c][c][c][c]1;105.0692:[c]1[c][c][c]c([c]1)[C][C];121.026:[c]1[c][c][c]c2c1O[C]O2;130.0669:[C]([C]C(=N[C])[O])N=[C][O];144.0798:[c]1[c][c][c]c([c]1)[C][C][N][C]=[N];154.065:[C]([C][c])N1C([C]([C])N=C1[O])=O;155.0719:[C]([C][c])N1C([C]([C])N=C1[O])=O;163.1103:[c]1[c][c][c]c([c]1)[C][C][N]C([C])=O;218.0947:[c]1[c][c][c]c([c]1)[C][C]N2C([C]([C])N=C2[O])=O;246.0917:[c]1[c][c][c]c([c]1)[C][C]N2C([C]([C][C][O])N=C2[O])=O;247.097:[c]1[c][c][c]c([c]1)[C][C]N2C([C]([C][C][O])N=C2[O])=O;248.1069:[c]1[c][c][c]c([c]1)[C][C]N2C([C]([C][C][O])N=C2[O])=O;249.1082:[c][c]c([c])[C]N=C([C][C]1C(N([C][C])C(=N1)[O])=O)[O];274.0877:[c]1[c]c([c]c2c1O[C]O2)[C]N=[C][C][C]3C([N]C(=N3)[O])=O;275.0899:[c]1[c]c([c]c2c1O[C]O2)[C]N=[C][C][C]3C([N]C(=N3)[O])=O;279.0936:[c]1[c]c([c]c(c1[O])[O])[C]N=C([C][C]2C([N]C(=N2)[O])=O)[O];292.095:[c]1[c]c([c]c2c1O[C]O2)[C]N=C([C][C]3C([N]C(=N3)[O])=O)[O];293.0999:[c]1[c]c([c]c(c1[O])[O])[C]N=C([C][C]2C(N([C])C(=N2)[O])=O)[O] 395.148120772 CNP0403028 C21H21N3O5 79.0543:[C6H5+H]+H+;105.0692:[C8H9]+;121.026:[C7H5O2]+;130.0669:[C5H7N2O2+2H]+H+;144.0798:[C9H8N2]+;154.065:[C7H8N2O2+H]+H+;155.0719:[C7H8N2O2+2H]+H+;163.1103:[C10H10NO+2H]+H+;218.0947:[C12H13N2O2]+H+;246.0917:[C13H14N2O3]+;247.097:[C13H14N2O3]+H+;248.1069:[C13H14N2O3+H]+H+;249.1082:[C12H14N3O3]+H+;274.0877:[C13H10N3O4+H]+H+;275.0899:[C13H10N3O4+2H]+H+;279.0936:[C12H10N3O5+2H]+H+;292.095:[C13H12N3O5+H]+H+;293.0999:[C13H12N3O5+2H]+H+ UHFFFAOYSA RUVRECRTDPQBNE 418.55299968660336 79.0543_71.8;105.0692_421.5;121.026_64.0;130.0669_121.8;144.0798_109.3;154.065_234.1;155.0719_109.3;163.1103_78.0;218.0947_118.6;246.0917_999.0;247.097_142.0;248.1069_249.8;249.1082_64.0;274.0877_312.2;275.0899_85.9;279.0936_95.2;292.095_343.4;293.0999_106.1 18 19 840 840_CNP0403028 0.8774760943972914 0.9156321295517912 InChI=1S/C21H21N3O5/c1-2-29-21(28)13-7-9-14(10-8-13)22-18(25)12-11-17-20(27)23-16-6-4-3-5-15(16)19(26)24-17/h3-10,17H,2,11-12H2,1H3,(H,22,25)(H,23,27)(H,24,26) 853.0;665.0;1115.0;1423.0;1772.0;2034.0;1201.0;1248.0;305.0;305.0;405.0;1201.0;1013.0;710.0;1521.0;1113.0;1213.0 2 79.0543:[c]1[c][c][c][c][c]1;121.026:[c]1[c]c([c][c][c]1)C(=O)[O];130.0669:[C]([C][C]C(=[N])[O])C([N])=O;144.0798:[C]([C][C](C(=[N])[O])[N])C([N])=O;154.065:[C][C][C]1C(=N[c][c]C(=N1)[O])[O];155.0719:[C]([C][C]C(=[N])[O])C([N][c][c])=O;163.1103:[c]1[c][c][c]c([c]1)N=C([C][C][C])[O];218.0947:[c]1[c][c]c2c([c]1)N=C([C]([C][C][C])N=C2[O])[O];246.0917:[c]1[c][c]c2c([c]1)N=C([C]([C][C]C([N])=O)N=C2[O])[O];247.097:[c]1[c][c]c2c([c]1)N=C([C]([C][C]C([N])=O)N=C2[O])[O];248.1069:[c]1[c][c]c2c([c]1)N=C([C]([C][C]C([N])=O)N=C2[O])[O];249.1082:[c]1[c][c][c][c]c1[N]C([C][C][C](C(=[N])[O])N=[C][O])=O;274.0877:[c]1[c]c([c][c]c1[N]C([C][C][C](C(=[N])[O])N=[C][O])=O)[C]=O;275.0899:[C]([C])OC(c1[c][c]c([c][c]1)[N]C([C][C][C]C(=[N])[O])=O)=O;279.0936:[c]1[c]c([c][c]c1[N]C([C][C][C]([C][O])N=[C][O])=O)C(=O)[O];292.095:[c]1[c]c([c][c]c1[N]C([C][C][C](C(=[N])[O])N=[C][O])=O)C(=O)[O];293.0999:[c]1[c]c([c][c]c1[N]C([C][C][C](C(=[N])[O])N=[C][O])=O)C(=O)[O] 395.148120772 CNP0199991 C21H21N3O5 79.0543:[C6H4+2H]+H+;121.026:[C7H4O2]+H+;130.0669:[C5H7N2O2+2H]+H+;144.0798:[C5H7N3O2+2H]+H+;154.065:[C7H7N2O2+2H]+H+;155.0719:[C7H8N2O2+2H]+H+;163.1103:[C10H10NO+2H]+H+;218.0947:[C12H11N2O2+2H]+H+;246.0917:[C12H12N3O3]+;247.097:[C12H12N3O3]+H+;248.1069:[C12H12N3O3+H]+H+;249.1082:[C12H12N3O3+2H]+H+;274.0877:[C13H12N3O4]+;275.0899:[C14H16N2O4-H]+;279.0936:[C13H12N2O5+2H]+H+;292.095:[C13H12N3O5+H]+H+;293.0999:[C13H12N3O5+2H]+H+ UHFFFAOYSA XFHABZIBOJQJEU 410.6817075945416 79.0543_71.8;121.026_64.0;130.0669_121.8;144.0798_109.3;154.065_234.1;155.0719_109.3;163.1103_78.0;218.0947_118.6;246.0917_999.0;247.097_142.0;248.1069_249.8;249.1082_64.0;274.0877_312.2;275.0899_85.9;279.0936_95.2;292.095_343.4;293.0999_106.1 17 19 840 840_CNP0199991 0.8721281996578666 0.8886926247254254 InChI=1S/C21H21N3O5/c1-29-14-8-6-13(7-9-14)18(25)12-22-19(26)11-10-17-21(28)23-16-5-3-2-4-15(16)20(27)24-17/h2-9,17H,10-12H2,1H3,(H,22,26)(H,23,28)(H,24,27) 708.0;1115.0;1158.0;1366.0;1266.0;1201.0;1001.0;305.0;305.0;405.0;1378.0;1266.0;710.0;2185.0;1421.0;1521.0 2 121.026:[c]1[c]c([c][c]c1[O])[C]=O;130.0669:[C]([C][C]C(=[N])[O])C(=[N])[O];144.0798:[C]([C][C]C(=[N])[O])C(=N[C])[O];154.065:[C]([C][C](C(=[N])[O])[N])C(=N[C])[O];155.0719:[C]([C][C](C(=[N])[O])[N])C(=N[C])[O];163.1103:[c]1[c][c][c]c([c]1)N=C([C][C][C])[O];218.0947:[c]1[c][c][c]c([c]1)N=C([C][C][C]C(=N[C])[O])[O];246.0917:[c]1[c][c]c2c([c]1)N=C([C]([C][C]C(=[N])[O])N=C2[O])[O];247.097:[c]1[c][c]c2c([c]1)N=C([C]([C][C]C(=[N])[O])N=C2[O])[O];248.1069:[c]1[c][c]c2c([c]1)N=C([C]([C][C]C(=[N])[O])N=C2[O])[O];249.1082:[c]1[c]c([c][c]c1[O])C([C]N=C([C][C][C][C][O])[O])=O;274.0877:[c]1[c][c]c([c][c]1)C(=N[C]([C][C]C(=N[C][C]=O)[O])[C][O])[O];275.0899:[c]1[c]c([c][c]c1O[C])C([C]N=C([C][C][C]C(=[N])[O])[O])=O;279.0936:[c]([c][c]C([C]N=C([C][C][C]([C][O])N=[C][O])[O])=O)[c]O[C];292.095:[c]1[c]c([c][c]c1[O])C([C]N=C([C][C][C]([C][O])N=[C][O])[O])=O;293.0999:[c]1[c]c([c][c]c1[O])C([C]N=C([C][C][C]([C][O])N=[C][O])[O])=O 395.148120772 CNP0400956 C21H21N3O5 121.026:[C7H4O2]+H+;130.0669:[C5H7N2O2+2H]+H+;144.0798:[C6H9N2O2+2H]+H+;154.065:[C6H9N3O2-H]+;155.0719:[C6H9N3O2]+;163.1103:[C10H10NO+2H]+H+;218.0947:[C12H13N2O2]+H+;246.0917:[C12H12N3O3]+;247.097:[C12H12N3O3]+H+;248.1069:[C12H12N3O3+H]+H+;249.1082:[C13H13NO4+H]+H+;274.0877:[C14H14N2O4]+;275.0899:[C14H16N2O4-H]+;279.0936:[C13H15N2O5]+;292.095:[C14H14N2O5+H]+H+;293.0999:[C14H14N2O5+2H]+H+ UHFFFAOYSA YOGCJHVSJFOGAV 398.5987307234056 121.026_64.0;130.0669_121.8;144.0798_109.3;154.065_234.1;155.0719_109.3;163.1103_78.0;218.0947_118.6;246.0917_999.0;247.097_142.0;248.1069_249.8;249.1082_64.0;274.0877_312.2;275.0899_85.9;279.0936_95.2;292.095_343.4;293.0999_106.1 16 19 840 840_CNP0400956 0.8643275117258497 0.8872801425774844 InChI=1S/C21H21N3O5/c25-18(22-17(20(27)28)13-14-7-2-1-3-8-14)11-6-12-24-19(26)15-9-4-5-10-16(15)23-21(24)29/h1-5,7-10,17H,6,11-13H2,(H,22,25)(H,23,29)(H,27,28) 448.0;653.0;1729.0;1158.0;1015.0;1772.0;896.0;958.0;305.0;305.0;405.0;1058.0;753.0;1572.0;1366.0;1466.0 2 79.0543:[c]1[c][c][c][c][c]1;105.0692:[c]1[c][c][c]c([c]1)[C][C];121.026:[c]([c])c([c])[C][C]C(=O)[O];130.0669:[C]([C][C]nc=O)C(=[N])[O];144.0798:[C]([C][C]nc([n])[O])C(=[N])[O];154.065:[C][C][C]n1c([c][c]nc1[O])=O;163.1103:[c]1[c][c][c]c([c]1)[C][C]N=C([C])[O];218.0947:[c]1[c][c][c]c([c]1)nc(n[C][C][C]C(=[N])[O])[O];246.0917:[c]1[c][c]c2c([c]1)nc(n([C][C][C]C(=[N])[O])c2=O)[O];247.097:[c]1[c][c]c2c([c]1)nc(n([C][C][C]C(=[N])[O])c2=O)[O];248.1069:[c]1[c][c]c2c([c]1)nc(n([C][C][C]C(=[N])[O])c2=O)[O];274.0877:[c]1[c][c]c([c][c]1)c(n[C][C][C]C(=N[C]([C])C(=O)[O])[O])=O;275.0899:[c]1[c][c][c]c([c]1)[C][C](C(=O)[O])N=C([C][C][C]nc=O)[O];279.0936:[c]([c])c1[c]c(n([C][C][C]C(=N[C]C(=O)[O])[O])c(n1)[O])=O;292.095:[c]1[c][c]c([c][c]1)c(n([C][C][C]C(=N[C]C(=O)[O])[O])[c][O])=O;293.0999:[c]1[c][c]c([c][c]1)c(n([C][C][C]C(=N[C]C(=O)[O])[O])[c][O])=O 395.148120772 CNP0277881 C21H21N3O5 79.0543:[C6H5+H]+H+;105.0692:[C8H8]+H+;121.026:[C7H7O2-2H]+;130.0669:[C5H7N2O2+2H]+H+;144.0798:[C5H8N3O2+H]+H+;154.065:[C7H7N2O2+2H]+H+;163.1103:[C10H10NO+2H]+H+;218.0947:[C11H12N3O2]+;246.0917:[C12H12N3O3]+;247.097:[C12H12N3O3]+H+;248.1069:[C12H12N3O3+H]+H+;274.0877:[C14H15N2O4-H]+;275.0899:[C14H16N2O4-H]+;279.0936:[C12H12N3O5]+H+;292.095:[C14H14N2O5+H]+H+;293.0999:[C14H14N2O5+2H]+H+ UHFFFAOYSA PHLLRDPTOWPVOY 397.9652005514717 79.0543_71.8;105.0692_421.5;121.026_64.0;130.0669_121.8;144.0798_109.3;154.065_234.1;163.1103_78.0;218.0947_118.6;246.0917_999.0;247.097_142.0;248.1069_249.8;274.0877_312.2;275.0899_85.9;279.0936_95.2;292.095_343.4;293.0999_106.1 16 19 840 840_CNP0277881 0.8637162690245159 0.8781600986382845 InChI=1S/C23H22O6/c1-23(9-5-8-14-6-3-2-4-7-14)20(26)11-16-18(29-23)12-19-21(22(16)27)17(25)10-15(13-24)28-19/h2-8,10,12,20,24,26-27H,9,11,13H2,1H3/p+1 448.0;448.0;1684.0;1056.0;1572.0;1572.0;1932.0;1056.0;1056.0;1156.0;1256.0;708.0;708.0;348.0;348.0;348.0 2 79.0543:[c]1[c][c][c][c][c]1;105.0692:[c]1[c][c][c]c([c]1)[C]=[C];121.026:c1([c]c([c]c([c])o1)=O)[C];130.0669:[c]1[c][c][c]c([c]1)[C]=[C][C][C];154.065:c1([C][C](C([C])([C])O[c]1)[O])[c][O];155.0719:c1([C][C](C([C])([C])O[c]1)[O])[c][O];163.1103:[c]([c])c([c])[C]=[C][C][C]([C])[C]([C])[O];218.0947:[C]=[C][C]C1([C])[C]([C]c2c([c][c][c]c2[O])O1)[O];246.0917:[C]=[C][C]C1([C])[C]([C]c2c([c][c]c(c=O)c2[O])O1)[O];247.097:[C]=[C][C]C1([C])[C]([C]c2c([c][c]c(c=O)c2[O])O1)[O];248.1069:[C]=[C][C]C1([C])[C]([C]c2c([c][c]c(c=O)c2[O])O1)[O];274.0877:c1([c]c(c2c([c]c3c([C][C](C([C])([C])O3)[O])c2[O])o1)=O)[C];275.0899:c1([c]c(c2c([c]c3c([C][C]C([C])([C])O3)c2[O])o1)=O)[C][O+];279.0936:c1([c]c(c2c([c]c3c([C][C]([C]([C])O3)[O])c2[O])o1)=O)[C][O+];292.095:c1([c]c(c2c([c]c3c([C][C](C([C])([C])O3)[O])c2[O])o1)=O)[C][O+];293.0999:c1([c]c(c2c([c]c3c([C][C](C([C])([C])O3)[O])c2[O])o1)=O)[C][O+] 395.14891487609 CNP0159040 C23H23O6+ 79.0543:[C6H5+H]+H+;105.0692:[C8H7+H]+H+;121.026:[C7H3O2+H]+H+;130.0669:[C10H9]+H+;154.065:[C8H10O3]+;155.0719:[C8H10O3]+H+;163.1103:[C11H14O]+H+;218.0947:[C13H13O3]+H+;246.0917:[C14H13O4]+H+;247.097:[C14H13O4+H]+H+;248.1069:[C14H13O4+2H]+H+;274.0877:[C15H13O5]+H+;275.0899:[C15H14O5]+H+;279.0936:[C14H14O6]+H+;292.095:[C15H16O6]+;293.0999:[C15H16O6]+H+ UHFFFAOYSA JLWBRRAWPRZLAK 393.87465468986966 79.0543_71.8;105.0692_421.5;121.026_64.0;130.0669_121.8;154.065_234.1;155.0719_109.3;163.1103_78.0;218.0947_118.6;246.0917_999.0;247.097_142.0;248.1069_249.8;274.0877_312.2;275.0899_85.9;279.0936_95.2;292.095_343.4;293.0999_106.1 16 19 840 840_CNP0159040 0.8606899935681523 0.8646354788698805 InChI=1S/C26H21NO3/c1-17-7-9-18(10-8-17)16-29-20-11-12-22-24(14-20)30-25(26(22)28)13-19-15-27(2)23-6-4-3-5-21(19)23/h3-15H,16H2,1-2H3 896.0;360.0;1056.0;348.0;612.0;808.0;708.0;1056.0;1056.0;1156.0;1256.0;360.0;360.0;1324.0;460.0;1672.0 2 79.0543:[c]1[c][c][c][c][c]1;105.0692:[c]1[c]c([C])[c][c]c1[C];121.026:[c]1[c]c([c]c([c]1)[O])O[C];130.0669:[c]1[c][c]c2[c][c]n([C])c2[c]1;144.0798:[c]1[c][c]c2c([C])[c]n([C])c2[c]1;154.065:[c]1[c][c]c2c([C]=[C])[c]n([C])c2[c]1;155.0719:[c]1[c][c]c2c([C]=[C])[c]n([C])c2[c]1;246.0917:[c]1[c][c]c2c([C]=[C]Oc3[c][c][c][c][c]3)[c]n([C])c2[c]1;247.097:[c]1[c][c]c2c([C]=[C]Oc3[c][c][c][c][c]3)[c]n([C])c2[c]1;248.1069:[c]1[c][c]c2c([C]=[C]Oc3[c][c][c][c][c]3)[c]n([C])c2[c]1;249.1082:[c]1[c][c]c2c([C]=[C]Oc3[c][c][c][c][c]3)[c]n([C])c2[c]1;274.0877:[c]1[c][c]c2c([C]=C3C(c4[c][c][c][c]c4O3)=O)[c]n([C])c2[c]1;275.0899:[c]1[c][c]c2c([C]=C3C(c4[c][c][c][c]c4O3)=O)[c]n([C])c2[c]1;279.0936:[c]1[c]c([C])[c][c]c1[C]Oc2[c][c]c3c([c]2)OC(=[C][c])C3=O;292.095:[c]1[c][c]c2c([C]=C3C(c4[c][c]c([c]c4O3)[O])=O)[c]n([C])c2[c]1;293.0999:[c]1[c][c]c2c([C]=C3C(c([c][c][c]O[C])[c]O3)=O)[c]n([C])c2[c]1 395.152143532 CNP0043938 C26H21NO3 79.0543:[C6H4+2H]+H+;105.0692:[C8H9]+;121.026:[C7H5O2]+;130.0669:[C9H8N]+;144.0798:[C10H9N]+H+;154.065:[C11H9N-H]+;155.0719:[C11H9N]+;246.0917:[C17H12NO]+;247.097:[C17H12NO]+H+;248.1069:[C17H12NO+H]+H+;249.1082:[C17H12NO+2H]+H+;274.0877:[C18H12NO2]+;275.0899:[C18H12NO2]+H+;279.0936:[C18H13O3+H]+H+;292.095:[C18H12NO3+H]+H+;293.0999:[C18H13NO3+H]+H+ UHFFFAOYSA ABRHDVKNMZUEGS 387.8085570052308 79.0543_71.8;105.0692_421.5;121.026_64.0;130.0669_121.8;144.0798_109.3;154.065_234.1;155.0719_109.3;246.0917_999.0;247.097_142.0;248.1069_249.8;249.1082_64.0;274.0877_312.2;275.0899_85.9;279.0936_95.2;292.095_343.4;293.0999_106.1 16 19 840 840_CNP0043938 1.0 0.8646354788698805 InChI=1S/C26H21NO3/c1-17-7-3-4-8-18(17)16-29-20-11-12-22-24(14-20)30-25(26(22)28)13-19-15-27(2)23-10-6-5-9-21(19)23/h3-15H,16H2,1-2H3 896.0;360.0;1056.0;348.0;612.0;808.0;708.0;1056.0;1056.0;1156.0;1256.0;360.0;360.0;1324.0;460.0;1672.0 2 79.0543:[c]1[c][c][c][c][c]1;105.0692:[c]1[c][c]c([C])c([c]1)[C];121.026:[c]1[c]c([c]c([c]1)[O])O[C];130.0669:[c]1[c][c]c2[c][c]n([C])c2[c]1;144.0798:[c]1[c][c]c2c([C])[c]n([C])c2[c]1;154.065:[c]1[c][c]c2c([C]=[C])[c]n([C])c2[c]1;155.0719:[c]1[c][c]c2c([C]=[C])[c]n([C])c2[c]1;246.0917:[c]1[c][c]c2c([C]=[C]Oc3[c][c][c][c][c]3)[c]n([C])c2[c]1;247.097:[c]1[c][c]c2c([C]=[C]Oc3[c][c][c][c][c]3)[c]n([C])c2[c]1;248.1069:[c]1[c][c]c2c([C]=[C]Oc3[c][c][c][c][c]3)[c]n([C])c2[c]1;249.1082:[c]1[c][c]c2c([C]=[C]Oc3[c][c][c][c][c]3)[c]n([C])c2[c]1;274.0877:[c]1[c][c]c2c([C]=C3C(c4[c][c][c][c]c4O3)=O)[c]n([C])c2[c]1;275.0899:[c]1[c][c]c2c([C]=C3C(c4[c][c][c][c]c4O3)=O)[c]n([C])c2[c]1;279.0936:[c]1[c][c]c([C])c([c]1)[C]Oc2[c][c]c3c([c]2)OC(=[C][c])C3=O;292.095:[c]1[c][c]c2c([C]=C3C(c4[c][c]c([c]c4O3)[O])=O)[c]n([C])c2[c]1;293.0999:[c]1[c][c]c2c([C]=C3C(c([c][c][c]O[C])[c]O3)=O)[c]n([C])c2[c]1 395.152143532 CNP0287929 C26H21NO3 79.0543:[C6H4+2H]+H+;105.0692:[C8H9]+;121.026:[C7H5O2]+;130.0669:[C9H8N]+;144.0798:[C10H9N]+H+;154.065:[C11H9N-H]+;155.0719:[C11H9N]+;246.0917:[C17H12NO]+;247.097:[C17H12NO]+H+;248.1069:[C17H12NO+H]+H+;249.1082:[C17H12NO+2H]+H+;274.0877:[C18H12NO2]+;275.0899:[C18H12NO2]+H+;279.0936:[C18H13O3+H]+H+;292.095:[C18H12NO3+H]+H+;293.0999:[C18H13NO3+H]+H+ UHFFFAOYSA GEIUQPAZNKHPED 387.8085570052308 79.0543_71.8;105.0692_421.5;121.026_64.0;130.0669_121.8;144.0798_109.3;154.065_234.1;155.0719_109.3;246.0917_999.0;247.097_142.0;248.1069_249.8;249.1082_64.0;274.0877_312.2;275.0899_85.9;279.0936_95.2;292.095_343.4;293.0999_106.1 16 19 840 840_CNP0287929 0.9969999289289793 0.8536034281708953 InChI=1S/C21H21N3O5/c25-19(22-11-15-6-8-17-18(10-15)29-13-28-17)9-7-16-20(26)24(21(27)23-16)12-14-4-2-1-3-5-14/h1-6,8,10,16H,7,9,11-13H2,(H,22,25)(H,23,27) 448.0;348.0;1158.0;1201.0;1672.0;1772.0;1158.0;348.0;613.0;610.0;713.0;710.0;1025.0;958.0;1529.0;710.0;1225.0 2 79.0543:[c]1[c][c][c][c][c]1;121.026:[c]1[c][c][c]c2c1O[C]O2;130.0669:[C]([C][C]N=[C][O])C(=[N])[O];144.0798:[C]([C][C]N=[C][O])C(=N[C])[O];154.065:[C][C][C]1C(N([C][c])C(=N1)[O])=O;155.0719:[C][C][C]1C(N([C][c])C(=N1)[O])=O;163.1103:[c]1[c][c][c]c([c]1)[C][N]C([C][C])=O;218.0947:[c]1[c][c][c]c([c]1)[C]N2C([C]([C][C])N=C2[O])=O;246.0917:[c]1[c][c][c]c([c]1)[C]N2C([C]([C][C][C][O])N=C2[O])=O;247.097:[c]1[c]c([c]c2c1O[C]O2)[C]N=C([C][C][C][C]=O)[O];248.1069:[c]1[c][c][c]c([c]1)[C]N2C([C]([C][C][C][O])N=C2[O])=O;249.1082:[c]1[c]c([c]c2c1O[C]O2)[C]N=C([C][C][C][C]=O)[O];274.0877:[c]1[c]c([c][c]c1[O])[C]N=C([C][C][C]2C([N]C(=N2)[O])=O)[O];275.0899:[c]1[c]c([c]c2c1O[C]O2)[C]N=C([C][C][C]C([N][C])=O)[O];279.0936:[C]([C][C]1C([N]C(=N1)[O])=O)C(=N[C][c][c]c2[c]O[C]O2)[O];292.095:[c]1[c]c([c]c2c1O[C]O2)[C]N=C([C][C][C]([C]=O)N=[C][O])[O];293.0999:[c]1[c]c([c]c(c1[O])[O])[C]N=C([C][C][C]2C([N]C(=N2)[O])=O)[O] 395.148120772 CNP0393234 C21H21N3O5 79.0543:[C6H5+H]+H+;121.026:[C7H5O2]+;130.0669:[C5H7N2O2+2H]+H+;144.0798:[C6H9N2O2+2H]+H+;154.065:[C7H8N2O2+H]+H+;155.0719:[C7H8N2O2+2H]+H+;163.1103:[C10H10NO+2H]+H+;218.0947:[C12H13N2O2]+H+;246.0917:[C13H14N2O3]+;247.097:[C13H13NO4]+;248.1069:[C13H14N2O3+H]+H+;249.1082:[C13H13NO4+H]+H+;274.0877:[C13H12N3O4]+;275.0899:[C14H15N2O4]+;279.0936:[C12H12N3O5]+H+;292.095:[C14H14N2O5+H]+H+;293.0999:[C13H12N3O5+2H]+H+ UHFFFAOYSA BICQLQOIJBQFSF 382.8604328917328 79.0543_71.8;121.026_64.0;130.0669_121.8;144.0798_109.3;154.065_234.1;155.0719_109.3;163.1103_78.0;218.0947_118.6;246.0917_999.0;247.097_142.0;248.1069_249.8;249.1082_64.0;274.0877_312.2;275.0899_85.9;279.0936_95.2;292.095_343.4;293.0999_106.1 17 19 840 840_CNP0393234 0.8282645353900657 0.8532195029422207 InChI=1S/C21H21N3O5/c1-29-15-8-6-13(7-9-15)22-19(26)12-24-17-5-3-2-4-16(17)20(27)23-11-14(25)10-18(23)21(24)28/h2-9,14,18,25H,10-12H2,1H3,(H,22,26) 1213.0;1115.0;1158.0;1934.0;2034.0;1001.0;348.0;448.0;1158.0;1363.0;305.0;405.0;1596.0;1496.0 2 121.026:[C]1[C][C]([C]=O)N([C]1)[C]=O;130.0669:[C]1([C][C](C([N])=O)[N][C]1)[O];144.0798:[C]1([C][C](C([N][C])=O)[N][C]1)[O];154.065:[c]([c][c][N]C([C][N])=O)[c]O[C];155.0719:[c]([c][c][N]C([C][N])=O)[c]O[C];218.0947:[c]1[c][c][c]c([c]1)N([C])C([C]2[C][C]([C][N]2)[O])=O;246.0917:[c]1[c][c]c2c([c]1)N([C])C([C]3[C][C]([C]N3C2=O)[O])=O;247.097:[c]1[c][c]c2c([c]1)N([C])C([C]3[C][C]([C]N3C2=O)[O])=O;248.1069:[c]1[c][c][c]c([c]1)N([C][C]=O)C([C]2[C][C]([C][N]2)[O])=O;249.1082:[c]1[c]c([c][c]c1O[C])[N]C([C][N]C([C]([C])[N])=O)=O;274.0877:[c]1[c][c]c2c([c]1)N([C][C]=O)C([C]3[C][C]([C]N3C2=O)[O])=O;275.0899:[c]1[c][c]c2c([c]1)N([C][C]=O)C([C]3[C][C]([C]N3C2=O)[O])=O;292.095:[c]1[c][c]c(c([c]1)N([C][C][N]c2[c][c]c([c][c]2)O[C])[C]=O)[C]=O;293.0999:[c]1[c][c]c(c([c]1)N([C][C][N]c2[c][c]c([c][c]2)O[C])[C]=O)[C]=O 395.148120772 CNP0248057 C21H21N3O5 121.026:[C6H5NO2-2H]+;130.0669:[C5H7N2O2+2H]+H+;144.0798:[C6H9N2O2+2H]+H+;154.065:[C7H8N2O2+H]+H+;155.0719:[C7H8N2O2+2H]+H+;218.0947:[C12H13N2O2]+H+;246.0917:[C13H13N2O3]+H+;247.097:[C13H13N2O3+H]+H+;248.1069:[C13H13N2O3+2H]+H+;249.1082:[C12H13N3O3+H]+H+;274.0877:[C14H13N2O4]+H+;275.0899:[C14H13N2O4+H]+H+;292.095:[C17H14N2O3-2H]+;293.0999:[C17H14N2O3-H]+ UHFFFAOYSA AFVLPBCYEOUJRF 382.6882337481992 121.026_64.0;130.0669_121.8;144.0798_109.3;154.065_234.1;155.0719_109.3;218.0947_118.6;246.0917_999.0;247.097_142.0;248.1069_249.8;249.1082_64.0;274.0877_312.2;275.0899_85.9;292.095_343.4;293.0999_106.1 14 19 840 840_CNP0248057 0.8291307331046045 0.8396632674302094 InChI=1S/C21H21N3O5/c25-19(22-15-6-8-17-18(12-15)29-11-10-28-17)9-7-16-20(26)24(21(27)23-16)13-14-4-2-1-3-5-14/h1-6,8,12,16H,7,9-11,13H2,(H,22,25)(H,23,27) 448.0;1013.0;1158.0;1672.0;1772.0;1158.0;348.0;613.0;610.0;713.0;710.0;1013.0;958.0;1225.0;710.0;1213.0 2 79.0543:[c]1[c][c][c][c][c]1;121.026:[c]1[c][c][c]c(c1[O])O[C];130.0669:[C]([C][C]N=[C][O])C(=[N])[O];154.065:[C][C][C]1C(N([C][c])C(=N1)[O])=O;155.0719:[C][C][C]1C(N([C][c])C(=N1)[O])=O;163.1103:[c]1[c][c][c]c([c]1)[C][N]C([C][C])=O;218.0947:[c]1[c][c][c]c([c]1)[C]N2C([C]([C][C])N=C2[O])=O;246.0917:[c]1[c][c][c]c([c]1)[C]N2C([C]([C][C][C][O])N=C2[O])=O;247.097:[c]1[c]c([c]c2c1O[C][C]O2)N=C([C][C][C][C]=O)[O];248.1069:[c]1[c][c][c]c([c]1)[C]N2C([C]([C][C][C][O])N=C2[O])=O;249.1082:[c]1[c]c([c]c2c1O[C][C]O2)N=C([C][C][C][C]=O)[O];274.0877:[c]1[c]c([c]c([c]1)O[C])N=C([C][C][C]2C([N]C(=N2)[O])=O)[O];275.0899:[c]1[c]c([c]c2c1O[C][C]O2)N=C([C][C][C]C([N][C])=O)[O];279.0936:[c]1[c]c([c]c(c1[O])[O])N=C([C][C][C]2C([N]C(=N2)[O])=O)[O];292.095:[c]1[c]c([c]c2c1O[C][C]O2)N=C([C][C][C]([C]=O)N=[C][O])[O];293.0999:[c]1[c]c([c]c(c1[O])O[C])N=C([C][C][C]2C([N]C(=N2)[O])=O)[O] 395.148120772 CNP0336847 C21H21N3O5 79.0543:[C6H5+H]+H+;121.026:[C7H5O2]+;130.0669:[C5H7N2O2+2H]+H+;154.065:[C7H8N2O2+H]+H+;155.0719:[C7H8N2O2+2H]+H+;163.1103:[C10H10NO+2H]+H+;218.0947:[C12H13N2O2]+H+;246.0917:[C13H14N2O3]+;247.097:[C13H13NO4]+;248.1069:[C13H14N2O3+H]+H+;249.1082:[C13H13NO4+H]+H+;274.0877:[C13H12N3O4]+;275.0899:[C14H15N2O4]+;279.0936:[C12H10N3O5+2H]+H+;292.095:[C14H14N2O5+H]+H+;293.0999:[C13H12N3O5+2H]+H+ UHFFFAOYSA AJVOYVVQZBRJTM 376.6079556878914 79.0543_71.8;121.026_64.0;130.0669_121.8;154.065_234.1;155.0719_109.3;163.1103_78.0;218.0947_118.6;246.0917_999.0;247.097_142.0;248.1069_249.8;249.1082_64.0;274.0877_312.2;275.0899_85.9;279.0936_95.2;292.095_343.4;293.0999_106.1 16 19 840 840_CNP0336847 0.8223218013097217 0.8104460136286057 InChI=1S/C21H21N3O5/c1-27-20(25)17(10-13-12-22-16-5-3-2-4-15(13)16)24-21(26)23-14-6-7-18-19(11-14)29-9-8-28-18/h2-7,11-12,17,22H,8-10H2,1H3,(H2,23,24,26) 1773.0;1013.0;348.0;653.0;305.0;613.0;613.0;713.0;1629.0;1268.0;1684.0;348.0;1068.0;1324.0 2 105.0692:[c]1[c][c]c([c][C])[c][c]1;121.026:[c]1[c][c][c]c(c1[O])O[C];130.0669:[c]1[c][c]c2c([C])[c]nc2[c]1;144.0798:[c]1[c][c]c2c([C][C])[c]nc2[c]1;218.0947:[c]1[c][c]c2c([C][C](C(=O)O[C])[N])[c]nc2[c]1;246.0917:[c]1[c][c]c2c([C][C](C(=O)O[C])[N][C][O])[c]nc2[c]1;247.097:[c]1[c][c]c2c([C][C](C(=O)O[C])[N][C][O])[c]nc2[c]1;248.1069:[c]1[c][c]c2c([C][C](C(=O)O[C])[N][C][O])[c]nc2[c]1;249.1082:[c]([c])c1c([c])c([C][C](C(=O)O[C])[N]C(=[N])[O])[c]n1;274.0877:[c]1[c][c]c2c([C][C][N]C(=Nc3[c][c][c][c][c]3)[O])[c]nc2[c]1;275.0899:[c]1[c]c([c]c2c1O[C][C]O2)N=[C][N][C]([C][c])C(=O)O[C];279.0936:[c]1[c]c([c]c2c1O[C][C]O2)N=C([N][C]([C])C(=O)O[C])[O];292.095:[c]1[c][c]c2c([C][C][N]C(=Nc3[c][c]c([c][c]3)[O])[O])[c]nc2[c]1;293.0999:[c]1[c]c([c]c2c1O[C][C]O2)N=C([N][C]([C][c])C(=O)O[C])[O] 395.148120772 CNP0397348 C21H21N3O5 105.0692:[C8H6+2H]+H+;121.026:[C7H5O2]+;130.0669:[C9H8N]+;144.0798:[C10H9N]+H+;218.0947:[C12H13N2O2]+H+;246.0917:[C13H14N2O3]+;247.097:[C13H14N2O3]+H+;248.1069:[C13H14N2O3+H]+H+;249.1082:[C12H13N3O3+H]+H+;274.0877:[C17H14N3O-2H]+;275.0899:[C14H13N2O4+H]+H+;279.0936:[C13H15N2O5]+;292.095:[C17H14N3O2]+;293.0999:[C14H15N2O5+H]+H+ UHFFFAOYSA WZJJKUFFNLDKBI 363.50335691377535 105.0692_421.5;121.026_64.0;130.0669_121.8;144.0798_109.3;218.0947_118.6;246.0917_999.0;247.097_142.0;248.1069_249.8;249.1082_64.0;274.0877_312.2;275.0899_85.9;279.0936_95.2;292.095_343.4;293.0999_106.1 14 19 840 840_CNP0397348 0.815580747762919 0.8064376667828154 InChI=1S/C23H23ClN2O2/c24-20-8-9-22-21(16-20)19(15-23(27)28-22)17-26-13-11-25(12-14-26)10-4-7-18-5-2-1-3-6-18/h1-9,15-16H,10-14,17H2/p+1 448.0;448.0;1134.0;1529.0;1256.0;1156.0;1056.0;1056.0;1268.0;1168.0;305.0;348.0;348.0 2 79.0543:[c]1[c][c][c][c][c]1;105.0692:[c]1[c][c][c]c([c]1)[C]=[C];121.026:[c]1[c][c][c][c]c1oc=O;218.0947:[C]1[C][N+][C][C]N1[C]c2[c]c(=O)oc([c])c2[c];246.0917:[c]1[c]c([c]c(c([c])[C]N2[C][C][N+]([C])[C][C]2)[c]1)Cl;247.097:[c]1[c]c([c]c(c([c])[C]N2[C][C][N+]([C])[C][C]2)[c]1)Cl;248.1069:[c]1[c]c([c]c(c([c])[C]N2[C][C][N+]([C])[C][C]2)[c]1)Cl;249.1082:[c]1[c]c([c]c(c([c])[C]N2[C][C][N+]([C])[C][C]2)[c]1)Cl;274.0877:[c]1[c]c([c]c(c([c]c=O)[C]N2[C][C][N+]([C])[C][C]2)[c]1)Cl;275.0899:[c]1[c]c([c]c(c([c]c=O)[C]N2[C][C][N+]([C])[C][C]2)[c]1)Cl;279.0936:[c]1[c]c([c]c2c([c]c(=O)oc12)[C]N3[C][C][N+][C][C]3)Cl;292.095:[c]1[c]c([c]c2c([c]c(=O)oc12)[C]N3[C][C][N+]([C])[C][C]3)Cl;293.0999:[c]1[c]c([c]c2c([c]c(=O)oc12)[C]N3[C][C][N+]([C])[C][C]3)Cl 395.15208210809 CNP0132505 C23H24ClN2O2+ 79.0543:[C6H5+H]+H+;105.0692:[C8H7+H]+H+;121.026:[C7H3O2+H]+H+;218.0947:[C12H14N2O2]+;246.0917:[C14H17ClN2-2H]+;247.097:[C14H17ClN2-H]+;248.1069:[C14H17ClN2]+;249.1082:[C14H17ClN2]+H+;274.0877:[C15H17ClN2O-2H]+;275.0899:[C15H17ClN2O-H]+;279.0936:[C14H15ClN2O2]+H+;292.095:[C15H17ClN2O2]+;293.0999:[C15H17ClN2O2]+H+ UHFFFAOYSA CMACBJTUPNMQRW 361.705522746394 79.0543_71.8;105.0692_421.5;121.026_64.0;218.0947_118.6;246.0917_999.0;247.097_142.0;248.1069_249.8;249.1082_64.0;274.0877_312.2;275.0899_85.9;279.0936_95.2;292.095_343.4;293.0999_106.1 13 19 840 840_CNP0132505 0.8094412398330041 0.8035524948675707 InChI=1S/C18H25N3O5S/c1-26-14-5-3-12(4-6-14)10-21-17(24)15(20-18(21)25)9-16(23)19-13(11-22)7-8-27-2/h3-6,13,15,22H,7-11H2,1-2H3,(H,19,23)(H,20,25) 1529.0;1161.0;2385.0;1409.0;1409.0;1433.0;1333.0;610.0;765.0;865.0;958.0;958.0;305.0;305.0;1772.0;1672.0 2 79.0543:[c][c]c([c][c])[C];105.0692:[C]([C][C][N])S[C];121.026:c([c])([c])[C]N([C]=O)[C][O];130.0669:[C]([C][O])N=C([C][C][N])[O];144.0798:[C]([C])([C][O])N=C([C][C][N])[O];154.065:[C][C][C]([C][O])N=C([C][C][N])[O];155.0719:[C][C][C]([C][O])N=C([C][C][N])[O];218.0947:[C]([C][C]([C][O])N=C([C][C][C]=O)[O])S[C];246.0917:[c]1[c]c([c][c][c]1)[C]N2C([C]([C]C(=[N])[O])N=C2[O])=O;247.097:[c]1[c]c([c][c][c]1)[C]N2C([C]([C]C(=[N])[O])N=C2[O])=O;248.1069:[c]1[c]c([c][c]c1O[C])[C][N]C(=N[C][C]C(=[N])[O])[O];249.1082:[c]1[c]c([c][c]c1O[C])[C][N]C(=N[C][C]C(=[N])[O])[O];274.0877:[C]([C][C]([C][O])N=C([C][C]1C([N]C(=N1)[O])=O)[O])S[C];275.0899:[C]([C][C]([C][O])N=C([C][C]1C([N]C(=N1)[O])=O)[O])S[C];292.095:[c]([c][c][C]N1C([C]([C]C(=N[C][C][O])[O])N=C1[O])=O)[c]O[C];293.0999:[c]([c][c][C]N1C([C]([C]C(=N[C][C][O])[O])N=C1[O])=O)[c]O[C] 395.1514919 CNP0406219 C18H25N3O5S 79.0543:[C6H6]+H+;105.0692:[C4H8NS+2H]+H+;121.026:[C6H5NO2-2H]+;130.0669:[C5H8N2O2+H]+H+;144.0798:[C6H10N2O2+H]+H+;154.065:[C7H12N2O2-2H]+;155.0719:[C7H12N2O2-H]+;218.0947:[C9H15NO3S]+H+;246.0917:[C12H10N3O3+H]+H+;247.097:[C12H10N3O3+2H]+H+;248.1069:[C12H14N3O3]+;249.1082:[C12H14N3O3]+H+;274.0877:[C10H16N3O4S]+;275.0899:[C10H16N3O4S]+H+;292.095:[C13H16N3O5-2H]+;293.0999:[C13H16N3O5-H]+ UHFFFAOYSA XGLBOTRDEDLQKI 360.4114579242733 79.0543_71.8;105.0692_421.5;121.026_64.0;130.0669_121.8;144.0798_109.3;154.065_234.1;155.0719_109.3;218.0947_118.6;246.0917_999.0;247.097_142.0;248.1069_249.8;249.1082_64.0;274.0877_312.2;275.0899_85.9;292.095_343.4;293.0999_106.1 16 19 840 840_CNP0406219 0.7995952931643726 0.8017882395626996 InChI=1S/C21H21N3O5/c1-28-19(25)15-8-4-6-10-17(15)23-21(27)24-18(20(26)29-2)11-13-12-22-16-9-5-3-7-14(13)16/h3-10,12,18,22H,11H2,1-2H3,(H2,23,24,27) 853.0;1773.0;665.0;348.0;653.0;305.0;613.0;613.0;713.0;1629.0;1584.0;1684.0;348.0;1224.0;1324.0 2 79.0543:[c]1[c][c][c][c][c]1;105.0692:[c]1[c][c]c([c][C])[c][c]1;121.026:[c]1[c][c]c([c][c]1)C(=O)[O];130.0669:[c]1[c][c]c2c([C])[c]nc2[c]1;144.0798:[c]1[c][c]c2c([C][C])[c]nc2[c]1;218.0947:[c]1[c][c]c2c([C][C](C(=O)O[C])[N])[c]nc2[c]1;246.0917:[c]1[c][c]c2c([C][C](C(=O)O[C])[N][C][O])[c]nc2[c]1;247.097:[c]1[c][c]c2c([C][C](C(=O)O[C])[N][C][O])[c]nc2[c]1;248.1069:[c]1[c][c]c2c([C][C](C(=O)O[C])[N][C][O])[c]nc2[c]1;249.1082:[c]([c])c1c([c])c([C][C](C(=O)O[C])[N]C(=[N])[O])[c]n1;274.0877:[c]1[c][c]c(c([c]1)N=[C][N][C]([C][c])C(=O)O[C])C(=O)O[C];275.0899:[c]1[c][c]c(c([c]1)N=[C][N][C]([C][c])C(=O)O[C])C(=O)O[C];279.0936:[c]1[c][c]c(c([c]1)N=C([N][C]([C])C(=O)O[C])[O])C(=O)O[C];292.095:[c]1[c][c]c(c([c]1)N=C([N][C]([C][c])C(=O)O[C])[O])C(=O)O[C];293.0999:[c]1[c][c]c(c([c]1)N=C([N][C]([C][c])C(=O)O[C])[O])C(=O)O[C] 395.148120772 CNP0390322 C21H21N3O5 79.0543:[C6H4+2H]+H+;105.0692:[C8H6+2H]+H+;121.026:[C7H4O2]+H+;130.0669:[C9H8N]+;144.0798:[C10H9N]+H+;218.0947:[C12H13N2O2]+H+;246.0917:[C13H14N2O3]+;247.097:[C13H14N2O3]+H+;248.1069:[C13H14N2O3+H]+H+;249.1082:[C12H13N3O3+H]+H+;274.0877:[C14H13N2O4]+H+;275.0899:[C14H13N2O4+H]+H+;279.0936:[C13H15N2O5]+;292.095:[C14H15N2O5]+H+;293.0999:[C14H15N2O5+H]+H+ UHFFFAOYSA XICFDKXZTOTYHA 359.62014953976745 79.0543_71.8;105.0692_421.5;121.026_64.0;130.0669_121.8;144.0798_109.3;218.0947_118.6;246.0917_999.0;247.097_142.0;248.1069_249.8;249.1082_64.0;274.0877_312.2;275.0899_85.9;279.0936_95.2;292.095_343.4;293.0999_106.1 15 19 840 840_CNP0390322 0.8094256438729263 0.7952478281335685 InChI=1S/C21H21N3O5/c1-13-23-16-10-19(29-3)18(28-2)9-15(16)21(27)24(13)12-20(26)22-11-17(25)14-7-5-4-6-8-14/h4-10H,11-12H2,1-3H3,(H,22,26) 448.0;1148.0;1013.0;958.0;958.0;1248.0;918.0;765.0;865.0;958.0;958.0;796.0;405.0;1058.0;1266.0;1366.0 2 79.0543:[c]1[c][c][c][c][c]1;105.0692:[c]1[c][c][c]c([c]1)[C][C];121.026:[c]1[c]c(c([c][c]1)O[C])[O];154.065:c([C])([n])n[C]C(=N[C][C]=O)[O];155.0719:c([C])([n])n[C]C(=N[C][C]=O)[O];163.1103:[c]1[c][c][c]c([c]1)[C][C]N=C([C])[O];218.0947:[c]1[c][c][c]c([c]1)C([C]N=C([C]n[c][C])[O])=O;246.0917:c1([C])nc2[c]c([c][c]c2c(n1[C]C(=[N])[O])=O)O[C];247.097:c1([C])nc2[c]c([c][c]c2c(n1[C]C(=[N])[O])=O)O[C];248.1069:c([C])(nc1[c]c(c([c][c]1)O[C])O[C])n[C]C(=[N])[O];249.1082:c([C])(nc1[c]c(c([c][c]1)O[C])O[C])n[C]C(=[N])[O];274.0877:c12[c]c(c([c]c1n[c]n([C]C(=N[C])[O])c2=O)O[C])O[C];275.0899:c1([C])nc2[c]c(c([c]c2c(n1[C]C(=[N])[O])=O)O[C])O[C];279.0936:c1([c]c(c([c][c]1)O[C])O[C])c(n[C]C(=N[C][C]=O)[O])=O;292.095:c1([c]c(c([c]c1[n])O[C])O[C])c(n[C]C(=N[C][C]=O)[O])=O;293.0999:c1([c]c(c([c]c1[n])O[C])O[C])c(n[C]C(=N[C][C]=O)[O])=O 395.148120772 CNP0407444 C21H21N3O5 79.0543:[C6H5+H]+H+;105.0692:[C8H7+H]+H+;121.026:[C7H5O2]+;154.065:[C6H8N3O2]+;155.0719:[C6H8N3O2]+H+;163.1103:[C10H10NO+2H]+H+;218.0947:[C12H13N2O2]+H+;246.0917:[C12H10N3O3+H]+H+;247.097:[C12H10N3O3+2H]+H+;248.1069:[C12H14N3O3]+;249.1082:[C12H14N3O3]+H+;274.0877:[C13H13N3O4-H]+;275.0899:[C13H14N3O4-H]+;279.0936:[C13H13N2O5+H]+H+;292.095:[C13H13N3O5]+H+;293.0999:[C13H13N3O5+H]+H+ UHFFFAOYSA WFRYTTFBGUTNAS 356.6866271704713 79.0543_71.8;105.0692_421.5;121.026_64.0;154.065_234.1;155.0719_109.3;163.1103_78.0;218.0947_118.6;246.0917_999.0;247.097_142.0;248.1069_249.8;249.1082_64.0;274.0877_312.2;275.0899_85.9;279.0936_95.2;292.095_343.4;293.0999_106.1 16 19 840 840_CNP0407444 0.80951963582086 0.7921267928182905 InChI=1S/C21H21N3O5/c1-12(2)17(18(25)23-16(20(27)28)13-8-4-3-5-9-13)24-19(26)14-10-6-7-11-15(14)22-21(24)29/h3-12,16-17H,1-2H3,(H,22,29)(H,23,25)(H,27,28) 448.0;1629.0;1158.0;1115.0;1015.0;348.0;613.0;613.0;610.0;1629.0;1058.0;753.0;1201.0;1409.0;1509.0 2 79.0543:[c]1[c][c][c][c][c]1;121.026:[c]([c])c([c][c])[C]C(=O)[O];144.0798:[C]([C])([C])[C](C(=[N])[O])nc=O;154.065:[C]([C])([C])[C](C(=[N])[O])nc([n])[O];155.0719:[C]([C])([C])[C](C(=[N])[O])nc([n])[O];218.0947:[c]1[c][c]c2c([c]1)nc(n([C][C]([C])[C])c2=O)[O];246.0917:[c]1[c][c]c2c([c]1)nc(n([C]([C]([C])[C])[C][O])c2=O)[O];247.097:[c]1[c][c]c2c([c]1)nc(n([C]([C]([C])[C])[C][O])c2=O)[O];248.1069:[c]1[c][c][c]c([c]1)[C](C(=O)[O])N=C([C]([C]([C])[C])[n])[O];249.1082:[c]([c])c1c([c])c(n([C]([C]([C])[C])C(=[N])[O])c(n1)[O])=O;274.0877:[c]1[c][c]c([c][c]1)c(n[C]([C]([C])[C])C(=N[C]C(=O)[O])[O])=O;275.0899:[c]1[c][c][c]c([c]1)[C](C(=O)[O])N=C([C]([C]([C])[C])nc=O)[O];279.0936:[c]1[c][c][c]c([c]1)[C](C(=O)[O])N=C([C]n(c=O)c([n])[O])[O];292.095:[c]1[c][c][c]c([c]1)[C](C(=O)[O])N=C([C]([C][C])n(c=O)[c][O])[O];293.0999:[c]1[c][c][c]c([c]1)[C](C(=O)[O])N=C([C]([C][C])n(c=O)[c][O])[O] 395.148120772 CNP0386989 C21H21N3O5 79.0543:[C6H5+H]+H+;121.026:[C7H6O2-H]+;144.0798:[C6H9N2O2+2H]+H+;154.065:[C6H10N3O2-2H]+;155.0719:[C6H10N3O2-H]+;218.0947:[C12H13N2O2]+H+;246.0917:[C13H14N2O3]+;247.097:[C13H14N2O3]+H+;248.1069:[C13H16N2O3]+;249.1082:[C12H13N3O3+H]+H+;274.0877:[C14H15N2O4-H]+;275.0899:[C14H16N2O4-H]+;279.0936:[C12H10N3O5+2H]+H+;292.095:[C14H14N2O5+H]+H+;293.0999:[C14H14N2O5+2H]+H+ UHFFFAOYSA ZKFAUKUAPRJQGA 355.2867722818397 79.0543_71.8;121.026_64.0;144.0798_109.3;154.065_234.1;155.0719_109.3;218.0947_118.6;246.0917_999.0;247.097_142.0;248.1069_249.8;249.1082_64.0;274.0877_312.2;275.0899_85.9;279.0936_95.2;292.095_343.4;293.0999_106.1 15 19 840 840_CNP0386989 0.8037960869269354 0.7882354420713635 InChI=1S/C23H24O6/c1-4-28-23(26)22(16(2)24)19(25)12-10-17-11-13-20(27-3)21(14-17)29-15-18-8-6-5-7-9-18/h5-14,26H,4,15H2,1-3H3/p-1 448.0;808.0;448.0;972.0;1072.0;1172.0;708.0;808.0;908.0;1684.0;708.0;696.0;960.0;908.0;1572.0 2 79.0543:[c]1[c][c][c][c][c]1;121.026:[c]1[c][c][c]c(c1O[C])[O];130.0669:[C]([C])OC(=[C]C([C])=O)[O-];154.065:[C]([C])O[C]=C(C([C])=O)C([C])=O;155.0719:[C]([C])O[C]=C(C([C])=O)C([C])=O;218.0947:[C](=[C]c1[c][c]c([c][c]1)O[C])C([C]C([C])=O)=O;246.0917:[C]([C])OC(=[C]C([C]=[C]c1[c][c]c([c][c]1)O[C])=O)[O-];247.097:[C]([C])OC(=[C]C([C]=[C]c1[c][c]c([c][c]1)O[C])=O)[O-];248.1069:[C]([C])OC(=[C]C([C]=[C]c1[c][c]c([c][c]1)O[C])=O)[O-];249.1082:[C]([C])O[C]=C(C([C])=O)C([C]=[C][c][c][c][c]O[C])=O;274.0877:[C](=[C]c1[c][c]c([c][c]1)O[C])C(C(C([C])=O)=C([O-])O[C])=O;275.0899:[C]([C])OC(=[C]C([C]=[C]c1[c][c]c(c([c]1)O[C])O[C])=O)[O-];279.0936:[c]1[c][c][c]c([c]1)[C]Oc2[c]c([C]=[C]C([C])=O)[c][c]c2O[C];292.095:[C](=[C]c1[c][c]c(c([c]1)[O])O[C])C(C(C([C])=O)=C([O-])O[C])=O;293.0999:[C]([C])OC(=C(C([C])=O)C([C]=[C][c][c]c([c]O[C])O[C])=O)[O-] 395.1500120359099 CNP0300577 C23H23O6- 79.0543:[C6H5+H]+H+;121.026:[C7H6O2-H]+;130.0669:[C6H8O3+H]+H+;154.065:[C8H9O3]+H+;155.0719:[C8H9O3+H]+H+;218.0947:[C13H11O3+2H]+H+;246.0917:[C14H13O4]+H+;247.097:[C14H13O4+H]+H+;248.1069:[C14H13O4+2H]+H+;249.1082:[C14H15O4+H]+H+;274.0877:[C15H13O5]+H+;275.0899:[C15H15O5]+;279.0936:[C18H15O3]+;292.095:[C15H13O6+2H]+H+;293.0999:[C15H16O6]+H+ UHFFFAOYSA MOUANAVYGLEWGE 353.54141350944764 79.0543_71.8;121.026_64.0;130.0669_121.8;154.065_234.1;155.0719_109.3;218.0947_118.6;246.0917_999.0;247.097_142.0;248.1069_249.8;249.1082_64.0;274.0877_312.2;275.0899_85.9;279.0936_95.2;292.095_343.4;293.0999_106.1 15 19 840 840_CNP0300577 0.7916014127804368 0.7864779612267435 InChI=1S/C21H21N3O5/c25-20-18(22-8-12-5-6-15-16(7-12)28-11-27-15)17-9-26-21(29-17)19(20)24-10-23-13-3-1-2-4-14(13)24/h1-7,10,17-22,25H,8-9,11H2 348.0;710.0;1156.0;1201.0;305.0;405.0;1113.0;1001.0;1586.0;1586.0;1784.0;1226.0;1226.0 2 121.026:[c]1[c][c][c]c2c1O[C]O2;130.0669:[C]12[C]O[C]([C][C]([C]1)[O])O2;144.0798:[c]1[c][c]c2c([c]1)n([c]n2)[C][C];218.0947:[c]1[c][c]c2c([c]1)n([c]n2)[C][C]3O[C][C]([C])O3;246.0917:[c]1[c][c]c2c([c]1)n([c]n2)[C]3[C]([C][C]4[C]O[C]3O4)[O];247.097:[c]1[c][c]c2c([c]1)n([c]n2)[C]3[C]([C][C]4[C]O[C]3O4)[O];248.1069:[c]1[c][c]c2c([c]1)n([c]n2)[C]3[C]([C]([C]O[C]3[O])[N])[O];249.1082:[c]1[c]c([c]c2c1O[C]O2)[C][N][C][C]3[C]O[C]([C])O3;274.0877:[c]1[c]c([c]c2c1O[C]O2)[C][N][C]3[C]4[C]O[C]([C]([C]3)[n])O4;275.0899:[c]1[c]c([c]c2c1O[C]O2)[C][N][C]3[C]4[C]O[C]([C]([C]3)[n])O4;279.0936:[c]1[c][c]c2c([c]1)n([c]n2)[C]3[C][C]([C]4[C]O[C]3O4)[N][C][c][c];292.095:[c]1[c]c([c]c2c1O[C]O2)[C][N][C]3[C]4[C]O[C]([C]([C]3[O])[n])O4;293.0999:[c]1[c]c([c]c2c1O[C]O2)[C][N][C]3[C]4[C]O[C]([C]([C]3[O])[n])O4 395.1481207720001 CNP0006379 C21H21N3O5 121.026:[C7H5O2]+;130.0669:[C6H8O3+H]+H+;144.0798:[C9H6N2+H]+H+;218.0947:[C12H11N2O2+2H]+H+;246.0917:[C13H13N2O3]+H+;247.097:[C13H13N2O3+H]+H+;248.1069:[C12H12N3O3+H]+H+;249.1082:[C13H14NO4]+H+;274.0877:[C14H14N2O4]+;275.0899:[C14H14N2O4]+H+;279.0936:[C16H15N3O2-2H]+;292.095:[C14H16N2O5]+;293.0999:[C14H16N2O5]+H+ UHFFFAOYSA LVKWVCBCNFEBNE 352.75314362349843 121.026_64.0;130.0669_121.8;144.0798_109.3;218.0947_118.6;246.0917_999.0;247.097_142.0;248.1069_249.8;249.1082_64.0;274.0877_312.2;275.0899_85.9;279.0936_95.2;292.095_343.4;293.0999_106.1 13 19 840 840_CNP0006379 0.7920521619513162 0.7775630140789709 InChI=1S/C18H25N3O5S/c1-25-11-17(22)19-9-15-10-26-8-7-21(15)18(12-19)13-20(14-18)27(23,24)16-5-3-2-4-6-16/h2-6,15H,7-14H2,1H3 372.0;1125.0;1158.0;970.0;958.0;577.0;677.0;777.0;620.0;720.0;796.0;1037.0;753.0 2 79.0543:[c]1[c][c][c][c][c]1;121.026:[C]1[C]N([C]1)[S](=O)=O;144.0798:[C]1[C][N][C]([C][N][C]=O)[C]O1;154.065:[C]1[C][N][C]([C][N]C([C])=O)[C]O1;155.0719:C([C]O[C])([N][C][C]1[C][N][C]1)=O;246.0917:[C]1[C]N2[C]([C][N][C]C32[C]N([C]3)[S](=O)=O)[C]O1;247.097:[C]1[C]N2[C]([C][N][C]C32[C]N([C]3)[S](=O)=O)[C]O1;248.1069:[C]1[C]N2[C]([C][N][C]C32[C]N([C]3)[S](=O)=O)[C]O1;274.0877:[C]1[C]N2[C]([C]N([C]C32[C]N([C]3)[S](=O)=O)[C]=O)[C]O1;275.0899:[C]1[C]N2[C]([C]N([C]C32[C]N([C]3)[S](=O)=O)[C]=O)[C]O1;279.0936:[c]1[c][c][c]c([c]1)S(N2[C][C]([C]2)N3[C][C]O[C][C]3)(=O)=O;292.095:[C]1([C]N([C]C2([C]N([C]2)[S](=O)=O)[N]1)C([C]O[C])=O)[C][O];293.0999:[c]1[c][c][c]c([c]1)S(N2[C]C([C])([C]2)N3[C][C]O[C][C]3)(=O)=O 395.1514919 CNP0005990 C18H25N3O5S 79.0543:[C6H5+H]+H+;121.026:[C3H4NO2S+2H]+H+;144.0798:[C6H9N2O2+2H]+H+;154.065:[C7H9N2O2]+H+;155.0719:[C7H11N2O2]+;246.0917:[C9H15N3O3S]+H+;247.097:[C9H15N3O3S+H]+H+;248.1069:[C9H15N3O3S+2H]+H+;274.0877:[C10H15N3O4S]+H+;275.0899:[C10H15N3O4S+H]+H+;279.0936:[C13H16N2O3S-H]+;292.095:[C10H16N3O5S+H]+H+;293.0999:[C14H18N2O3S-H]+ UHFFFAOYSA RWJXDRXOFPTYAB 348.75458830898083 79.0543_71.8;121.026_64.0;144.0798_109.3;154.065_234.1;155.0719_109.3;246.0917_999.0;247.097_142.0;248.1069_249.8;274.0877_312.2;275.0899_85.9;279.0936_95.2;292.095_343.4;293.0999_106.1 13 19 840 840_CNP0005990 0.7711176949465022 0.7722838020576674 InChI=1S/C18H25N3O5S/c1-27(23,24)20-9-15-10-25-8-7-21(15)18(14-20)12-19(13-18)17(22)11-26-16-5-3-2-4-6-16/h2-6,15H,7-14H2,1H3 460.0;696.0;1539.0;958.0;577.0;677.0;710.0;1158.0;620.0;720.0;1232.0;1125.0;1225.0 2 79.0543:[c]1[c][c][c][c][c]1;121.026:N([C])([C])S([C])(=O)=O;163.1103:[c]1[c][c][c]c([c]1)O[C][C]N([C])[C];218.0947:[c]1[c][c][c]c([c]1)O[C]C(N2[C][C]([C]2)[C][N])=O;246.0917:[C]1[C]N2[C]([C]N([C]C32[C][N][C]3)[S](=O)=O)[C]O1;247.097:[C]1[C]N2[C]([C]N([C]C32[C][N][C]3)[S](=O)=O)[C]O1;248.1069:[C]1[C]N2[C]([C]N([C]C2([C])[C])S([C])(=O)=O)[C]O1;249.1082:[C]1([C]N([C]C2([C][N][C]2)[N]1)S([C])(=O)=O)[C]O[C];274.0877:[C]1[C]N2[C]([C]N([C]C32[C]N([C]3)[C]=O)[S](=O)=O)[C]O1;275.0899:[C]1[C]N2[C]([C]N([C]C32[C]N([C]3)[C]=O)[S](=O)=O)[C]O1;279.0936:[c]1[c][c][c]c([c]1)O[C]C(N2[C][C]([C]2)[C][N]S([C])=O)=O;292.095:[C]1([C]N([C]C2([C]N([C]2)C([C][O])=O)[N]1)S([C])(=O)=O)[C][O];293.0999:[C]1([C]N([C]C2([C]N([C]2)C([C][O])=O)[N]1)S([C])(=O)=O)[C][O] 395.1514919 CNP0005903 C18H25N3O5S 79.0543:[C6H5+H]+H+;121.026:[C3H7NO2S]+;163.1103:[C10H11NO+H]+H+;218.0947:[C12H13N2O2]+H+;246.0917:[C9H15N3O3S]+H+;247.097:[C9H15N3O3S+H]+H+;248.1069:[C10H18N2O3S+H]+H+;249.1082:[C9H16N3O3S+2H]+H+;274.0877:[C10H15N3O4S]+H+;275.0899:[C10H15N3O4S+H]+H+;279.0936:[C13H16N2O3S-H]+;292.095:[C10H16N3O5S+H]+H+;293.0999:[C10H16N3O5S+2H]+H+ UHFFFAOYSA MSWKHCCBBPQCSD 346.3867423829933 79.0543_71.8;121.026_64.0;163.1103_78.0;218.0947_118.6;246.0917_999.0;247.097_142.0;248.1069_249.8;249.1082_64.0;274.0877_312.2;275.0899_85.9;279.0936_95.2;292.095_343.4;293.0999_106.1 13 19 840 840_CNP0005903 0.773471821785401 0.7686614141132495 InChI=1S/C21H21N3O5/c1-26-16-5-2-13(3-6-16)10-24-11-15(25)9-17(24)21-22-20(23-29-21)14-4-7-18-19(8-14)28-12-27-18/h2-8,15,17,25H,9-12H2,1H3 1529.0;348.0;1725.0;1731.0;653.0;753.0;1001.0;1101.0;1101.0;1201.0;1220.0;1572.0;305.0;305.0;1684.0;1373.0 2 79.0543:[c][c]c([c][c])[C];121.026:[c]1[c][c][c]c2c1O[C]O2;130.0669:[C]1([C][C](c([n])o)[N][C]1)[O];144.0798:[C]1([C][C](c([n])o[n])[N][C]1)[O];154.065:[C]1([C][C](c2n[c]no2)[N][C]1)[O];155.0719:[C]1([C][C](c2n[c]no2)[N][C]1)[O];163.1103:[c]1[c]c([c][c]c1O[C])[C][N][C][C];218.0947:[c]1[c]c([c][c]c1O[C])[C][N][C]c2n[c]no2;246.0917:[c]1[c]c([c]c2c1O[C]O2)-c3nc([C]([C])[N][C])on3;247.097:[c]1[c]c([c]c2c1O[C]O2)-c3nc([C]([C])[N][C])on3;248.1069:[c]1[c]c([c][c]c1O[C])[C]N2[C][C]([C][C]2c([n])o)[O];249.1082:[c]([c][c][C]N1[C][C]([C][C]1c2n[c]no2)[O])[c]O[C];274.0877:[c]1[c]c([c]c2c1O[C]O2)-c3nc([C]4[C][C]([C][N]4)[O])on3;275.0899:[c]1[c]c([c]c2c1O[C]O2)-c3nc([C]4[C][C]([C][N]4)[O])on3;279.0936:[c]1[c]c([c][c][c]1)[C]N2[C][C]([C][C]2c3nc(-c([c])[c])no3)[O];292.095:[c]1[c]c([c][c]c1O[C])[C][N][C]c2nc(-c3[c][c][c][c][c]3)no2 395.148120772 CNP0013152 C21H21N3O5 79.0543:[C6H6]+H+;121.026:[C7H5O2]+;130.0669:[C5H7N2O2+2H]+H+;144.0798:[C5H7N3O2+2H]+H+;154.065:[C6H7N3O2]+H+;155.0719:[C6H7N3O2+H]+H+;163.1103:[C10H12NO]+H+;218.0947:[C11H10N3O2+H]+H+;246.0917:[C12H10N3O3+H]+H+;247.097:[C12H10N3O3+2H]+H+;248.1069:[C13H16N2O3]+;249.1082:[C12H14N3O3]+H+;274.0877:[C13H12N3O4]+;275.0899:[C13H12N3O4]+H+;279.0936:[C16H14N3O2-H]+;292.095:[C17H13N3O2]+H+ UHFFFAOYSA SFIDZCJIECQZDP 344.7620195073209 79.0543_71.8;121.026_64.0;130.0669_121.8;144.0798_109.3;154.065_234.1;155.0719_109.3;163.1103_78.0;218.0947_118.6;246.0917_999.0;247.097_142.0;248.1069_249.8;249.1082_64.0;274.0877_312.2;275.0899_85.9;279.0936_95.2;292.095_343.4 16 19 840 840_CNP0013152 0.7790894329426019 0.7664526275738424 InChI=1S/C21H21N3O5/c1-28-17-8-6-14(7-9-17)19-22-20(29-23-19)18-10-16(25)12-24(18)11-13-2-4-15(5-3-13)21(26)27/h2-9,16,18,25H,10-12H2,1H3,(H,26,27) 1529.0;348.0;1725.0;1731.0;653.0;753.0;1101.0;1058.0;610.0;610.0;710.0;1158.0;1001.0;1001.0;1672.0;1001.0 2 79.0543:[c][c]c([c][c])[C];121.026:[c]1[c][c][c][c]c1C([O])=O;130.0669:[C]1([C][C](c([n])o)[N][C]1)[O];144.0798:[C]1([C][C](c([n])o[n])[N][C]1)[O];154.065:[C]1([C][C](c2n[c]no2)[N][C]1)[O];155.0719:[C]1([C][C](c2n[c]no2)[N][C]1)[O];163.1103:[c]1[c]c([c][c][c]1)[C][N][C][C]([C])[O];218.0947:[c]1[c]c([c][c]c1O[C])-c2nc([C]([C])[N])on2;246.0917:[c]1[c]c([c][c]c1O[C])-c2nc([C][C][C]([C])[O])on2;247.097:[c]1[c]c([c][c]c1O[C])-c2nc([C][C][C]([C])[O])on2;248.1069:[c]1[c]c([c][c]c1O[C])-c2nc([C][C][C]([C])[O])on2;249.1082:[c]1[c]c([c][c]c1O[C])-c2nc([C]([C][C][O])[N])on2;274.0877:[c]1[c]c([c][c]c1C([O])=O)[C][N][C]([C][C][O])c2n[c]no2;275.0899:[c]1[c]c([c][c]c1C([O])=O)[C][N][C]([C][C][O])c2n[c]no2;279.0936:[c]1[c]c([c][c][c]1)[C]N2[C][C]([C][C]2c3nc(-c([c])[c])no3)[O];292.095:[c]1[c]c([c][c][c]1)[C][N][C]c2nc(-c3[c][c]c([c][c]3)O[C])no2 395.148120772 CNP0033261 C21H21N3O5 79.0543:[C6H6]+H+;121.026:[C7H5O2]+;130.0669:[C5H7N2O2+2H]+H+;144.0798:[C5H7N3O2+2H]+H+;154.065:[C6H7N3O2]+H+;155.0719:[C6H7N3O2+H]+H+;163.1103:[C10H11NO+H]+H+;218.0947:[C11H10N3O2+H]+H+;246.0917:[C13H14N2O3]+;247.097:[C13H14N2O3]+H+;248.1069:[C13H14N2O3+H]+H+;249.1082:[C12H12N3O3+2H]+H+;274.0877:[C13H12N3O4]+;275.0899:[C13H12N3O4]+H+;279.0936:[C16H14N3O2-H]+;292.095:[C17H13N3O2]+H+ UHFFFAOYSA HQTZPZPROWYYFM 343.7713288156786 79.0543_71.8;121.026_64.0;130.0669_121.8;144.0798_109.3;154.065_234.1;155.0719_109.3;163.1103_78.0;218.0947_118.6;246.0917_999.0;247.097_142.0;248.1069_249.8;249.1082_64.0;274.0877_312.2;275.0899_85.9;279.0936_95.2;292.095_343.4 16 19 840 840_CNP0033261 0.7795034227833516 0.7655192515584363 InChI=1S/C21H21N3O5/c1-29-21(28)17(11-13-7-3-2-4-8-13)22-18(25)12-16-20(27)23-15-10-6-5-9-14(15)19(26)24-16/h2-10,16-17H,11-12H2,1H3,(H,22,25)(H,23,27)(H,24,26) 448.0;653.0;2285.0;1423.0;796.0;958.0;696.0;796.0;896.0;1378.0;808.0;710.0;1572.0;908.0;1466.0 2 79.0543:[c]1[c][c][c][c][c]1;105.0692:[c]1[c][c][c]c([c]1)[C][C];121.026:[c]([c])c([c][C][O])N=[C][O];130.0669:[C]([C]C(=[N])[O])(C(=[N])[O])[N];163.1103:[c]1[c][c][c]c([c]1)[C][C]N=C([C])[O];218.0947:[c]1[c][c][c]c([c]1)[C][C]N=C([C][C]C(=[N])[O])[O];246.0917:[c]1[c][c]c2c([c]1)N=C([C]([C]C(=N[C])[O])N=C2[O])[O];247.097:[c]1[c][c]c2c([c]1)N=C([C]([C]C(=N[C])[O])N=C2[O])[O];248.1069:[c]1[c][c]c2c([c]1)N=C([C]([C]C(=N[C])[O])N=C2[O])[O];249.1082:[c]1[c][c][c]c([c]1)[C][C](C(=O)[O])N=C([C][C][C][O])[O];274.0877:[c]1[c][c]c2c([c]1)N=C([C]([C]C(=N[C][C]=O)[O])N=C2[O])[O];275.0899:[c]1[c][c][c]c([c]1)[C][C](C(=O)O[C])N=C([C][C]C(=[N])[O])[O];279.0936:[c]([c])c1[c]C(=N[C]([C]C(=N[C]C(=O)O[C])[O])C(=N1)[O])[O];292.095:[c]1[c][c]c2c([c]1)N=C([C]([C]C(=N[C]C(=O)[O])[O])N=C2[O])[O];293.0999:[c]1[c][c]c([c][c]1)C(=N[C]([C]C(=N[C]C(=O)O[C])[O])[C][O])[O] 395.148120772 CNP0241025 C21H21N3O5 79.0543:[C6H5+H]+H+;105.0692:[C8H8]+H+;121.026:[C6H4NO2-H]+;130.0669:[C4H5N3O2+2H]+H+;163.1103:[C10H11NO+H]+H+;218.0947:[C12H13N2O2]+H+;246.0917:[C12H11N3O3]+H+;247.097:[C12H11N3O3+H]+H+;248.1069:[C12H11N3O3+2H]+H+;249.1082:[C13H13NO4+H]+H+;274.0877:[C13H10N3O4+H]+H+;275.0899:[C14H16N2O4-H]+;279.0936:[C12H12N3O5]+H+;292.095:[C13H11N3O5+2H]+H+;293.0999:[C14H14N2O5+2H]+H+ UHFFFAOYSA OLWAPXJAMAWAQU 343.3526885741851 79.0543_71.8;105.0692_421.5;121.026_64.0;130.0669_121.8;163.1103_78.0;218.0947_118.6;246.0917_999.0;247.097_142.0;248.1069_249.8;249.1082_64.0;274.0877_312.2;275.0899_85.9;279.0936_95.2;292.095_343.4;293.0999_106.1 15 19 840 840_CNP0241025 0.8062172142330153 0.7429235733100124 InChI=1S/C26H21NO3/c1-2-30-16-13-11-15(12-14-16)27-25(28)23-21-17-7-3-4-8-18(17)22(24(23)26(27)29)20-10-6-5-9-19(20)21/h3-14,21-24H,2H2,1H3 865.0;1592.0;1920.0;1492.0;958.0;958.0;1058.0;1158.0;305.0;305.0;2020.0;1156.0;1256.0 2 79.0543:[c]1[c][c][c][c][c]1;105.0692:[c]1[c][c]c(c([c]1)[C])[C];121.026:[c]([c])N1C([C][C]C1=O)=O;130.0669:[c]1[c][c]c2c([c]1)[C][C][C][C]2;246.0917:[c]1[c][c]c2c([c]1)[C]3c4[c][c][c][c]c4[C]2[C][C]3C([N])=O;247.097:[c]1[c][c]c2c([c]1)[C]3c4[c][c][c][c]c4[C]2[C][C]3C([N])=O;248.1069:[c]1[c][c]c2c([c]1)[C]3c4[c][c][c][c]c4[C]2[C][C]3C([N])=O;249.1082:[c]1[c][c]c2c([c]1)[C]3c4[c][c][c][c]c4[C]2[C][C]3C([N])=O;274.0877:[c]1[c][c]c2c([c]1)[C]3c4[c][c][c][c]c4[C]2[C]5[C]3C([N]C5=O)=O;275.0899:[c]1[c][c]c2c([c]1)[C]3c4[c][c][c][c]c4[C]2[C]5[C]3C([N]C5=O)=O;279.0936:[C]([C])Oc1[c][c]c([c][c]1)N2C([C]3[C]c([c])[c][C][C]3C2=O)=O;292.095:[c]1[c][c]c2c([c]1)[C][C]3[C]([C]2)C(N(c4[c][c]c([c][c]4)[O])C3=O)=O;293.0999:[c]1[c][c]c2c([c]1)[C][C]3[C]([C]2)C(N(c4[c][c]c([c][c]4)[O])C3=O)=O 395.152143532 CNP0044700 C26H21NO3 79.0543:[C6H4+2H]+H+;105.0692:[C8H6+2H]+H+;121.026:[C6H3NO2]+;130.0669:[C10H8+H]+H+;246.0917:[C17H12NO]+;247.097:[C17H12NO]+H+;248.1069:[C17H12NO+H]+H+;249.1082:[C17H12NO+2H]+H+;274.0877:[C18H12NO2]+;275.0899:[C18H12NO2]+H+;279.0936:[C17H14NO3-H]+;292.095:[C18H12NO3+H]+H+;293.0999:[C18H12NO3+2H]+H+ UHFFFAOYSA SWYURFNMJQNPLE 333.21801611368284 79.0543_71.8;105.0692_421.5;121.026_64.0;130.0669_121.8;246.0917_999.0;247.097_142.0;248.1069_249.8;249.1082_64.0;274.0877_312.2;275.0899_85.9;279.0936_95.2;292.095_343.4;293.0999_106.1 13 19 840 840_CNP0044700 0.7707717110403715 0.7429235733100124 InChI=1S/C26H21NO3/c1-2-30-20-14-8-7-13-19(20)27-25(28)23-21-15-9-3-4-10-16(15)22(24(23)26(27)29)18-12-6-5-11-17(18)21/h3-14,21-24H,2H2,1H3 865.0;1592.0;1920.0;1492.0;958.0;958.0;1058.0;1158.0;305.0;305.0;2020.0;1156.0;1256.0 2 79.0543:[c]1[c][c][c][c][c]1;105.0692:[c]1[c][c]c(c([c]1)[C])[C];121.026:[c]([c])N1C([C][C]C1=O)=O;130.0669:[c]1[c][c]c2c([c]1)[C][C][C][C]2;246.0917:[c]1[c][c]c2c([c]1)[C]3c4[c][c][c][c]c4[C]2[C][C]3C([N])=O;247.097:[c]1[c][c]c2c([c]1)[C]3c4[c][c][c][c]c4[C]2[C][C]3C([N])=O;248.1069:[c]1[c][c]c2c([c]1)[C]3c4[c][c][c][c]c4[C]2[C][C]3C([N])=O;249.1082:[c]1[c][c]c2c([c]1)[C]3c4[c][c][c][c]c4[C]2[C][C]3C([N])=O;274.0877:[c]1[c][c]c2c([c]1)[C]3c4[c][c][c][c]c4[C]2[C]5[C]3C([N]C5=O)=O;275.0899:[c]1[c][c]c2c([c]1)[C]3c4[c][c][c][c]c4[C]2[C]5[C]3C([N]C5=O)=O;279.0936:[C]([C])Oc1[c][c][c][c]c1N2C([C]3[C]c([c])[c][C][C]3C2=O)=O;292.095:[c]1[c][c]c2c([c]1)[C][C]3[C]([C]2)C(N(c4[c][c][c][c]c4[O])C3=O)=O;293.0999:[c]1[c][c]c2c([c]1)[C][C]3[C]([C]2)C(N(c4[c][c][c][c]c4[O])C3=O)=O 395.152143532 CNP0316883 C26H21NO3 79.0543:[C6H4+2H]+H+;105.0692:[C8H6+2H]+H+;121.026:[C6H3NO2]+;130.0669:[C10H8+H]+H+;246.0917:[C17H12NO]+;247.097:[C17H12NO]+H+;248.1069:[C17H12NO+H]+H+;249.1082:[C17H12NO+2H]+H+;274.0877:[C18H12NO2]+;275.0899:[C18H12NO2]+H+;279.0936:[C17H14NO3-H]+;292.095:[C18H12NO3+H]+H+;293.0999:[C18H12NO3+2H]+H+ UHFFFAOYSA KJBNPYAFZMJTNJ 333.21801611368284 79.0543_71.8;105.0692_421.5;121.026_64.0;130.0669_121.8;246.0917_999.0;247.097_142.0;248.1069_249.8;249.1082_64.0;274.0877_312.2;275.0899_85.9;279.0936_95.2;292.095_343.4;293.0999_106.1 13 19 840 840_CNP0316883 0.7698459731745987 0.7194975372839664 InChI=1S/C21H21N3O5/c1-14(25)15-5-4-6-16(11-15)22-21(26)28-17-12-24(9-10-27-13-17)20-23-18-7-2-3-8-19(18)29-20/h2-8,11,17H,9-10,12-13H2,1H3,(H,22,26) 853.0;1148.0;1784.0;1223.0;1916.0;2020.0;2120.0;360.0;1013.0;1013.0;1013.0;653.0;1704.0;405.0;2580.0;1804.0;1904.0 2 79.0543:[c]1[c][c][c][c][c]1;105.0692:[c]1[c][c][c][c]c1[C][C];121.026:[c][c][c]c([c])N=C([O])[O];130.0669:[C]([C])O[C][C]([C])O[C][O];144.0798:[C]1[C]N([C][C][C]O1)c([n])o;154.065:[C]([C]N([C])c1n[c][c]o1)O[C];155.0719:[C]([C]N([C])c1n[c][c]o1)O[C];218.0947:[c]1[c][c]c2c([c]1)oc(n2)N3[C][C]O[C][C][C]3;246.0917:[c]1[c][c]c2c([c]1)oc(n2)N([C])[C][C]([C])OC(=[N])[O];247.097:[c]1[c][c]c2c([c]1)oc(n2)N([C])[C][C]([C])OC(=[N])[O];248.1069:[c]1[c][c]c([c]c1C([C])=O)N=C([O])O[C]([C][N][C])[C];249.1082:[c]1[c][c]c([c]c1C([C])=O)N=C([O])O[C]([C])[C]O[C];274.0877:[c]1[c][c]c([c]c1[C]=O)N=C([O])O[C]2[C]N([C][C]O[C]2)[c];275.0899:[c]1[c][c]c2c([c]1)oc(n2)N3[C][C]O[C][C]([C]3)OC(=[N])[O];279.0936:[C]1[C]N([C][C]([C]O1)OC(=N[c][c]c([c])C([C])=O)[O])[c]o;292.095:[c]1[c][c]c([c]c1[C]=O)N=C([O])O[C]2[C]N([C][C]O[C]2)[c]o;293.0999:[c]1[c][c]c([c]c1[C]=O)N=C([O])O[C]2[C]N([C][C]O[C]2)[c]o 395.148120772 CNP0014550 C21H21N3O5 79.0543:[C6H4+2H]+H+;105.0692:[C8H7+H]+H+;121.026:[C6H5NO2-2H]+;130.0669:[C6H10O3]+;144.0798:[C6H9N2O2+2H]+H+;154.065:[C7H8N2O2+H]+H+;155.0719:[C7H8N2O2+2H]+H+;218.0947:[C12H13N2O2]+H+;246.0917:[C12H12N3O3]+;247.097:[C12H12N3O3]+H+;248.1069:[C13H15N2O3]+H+;249.1082:[C13H15NO4]+;274.0877:[C14H14N2O4]+;275.0899:[C13H14N3O4-H]+;279.0936:[C13H15N2O5]+;292.095:[C14H14N2O5+H]+H+;293.0999:[C14H14N2O5+2H]+H+ UHFFFAOYSA HNOPNZWJOXERQF 322.7109094200184 79.0543_71.8;105.0692_421.5;121.026_64.0;130.0669_121.8;144.0798_109.3;154.065_234.1;155.0719_109.3;218.0947_118.6;246.0917_999.0;247.097_142.0;248.1069_249.8;249.1082_64.0;274.0877_312.2;275.0899_85.9;279.0936_95.2;292.095_343.4;293.0999_106.1 17 19 840 840_CNP0014550 0.7594564620196548 0.7189866128949615 InChI=1S/C18H25N3O5S/c1-11-19-14-8-16(26-3)15(25-2)7-13(14)18(24)21(11)9-17(23)20-12(10-22)5-6-27-4/h7-8,12,22H,5-6,9-10H2,1-4H3,(H,20,23) 1161.0;1013.0;958.0;882.0;1158.0;1058.0;982.0;765.0;865.0;958.0;958.0;405.0;958.0;1058.0;958.0 2 105.0692:[C]([C][C][N])S[C];121.026:[c]1[c]c(c([c][c]1)O[C])[O];130.0669:[C]([C])([C][O])N=C([C][n])[O];144.0798:[C][C][C]([C][O])N=C([C][n])[O];154.065:c([C])([n])n[C]C(=N[C][C][O])[O];155.0719:c([C])([n])n[C]C(=N[C][C][O])[O];218.0947:[C]([C][C]([C][O])N=C([C]nc([C])[n])[O])[S];246.0917:c1([C])nc2[c]c([c][c]c2c(n1[C]C(=[N])[O])=O)O[C];247.097:c1([C])nc2[c]c([c][c]c2c(n1[C]C(=[N])[O])=O)O[C];248.1069:c([C])(nc1[c]c(c([c][c]1)O[C])O[C])n[C]C(=[N])[O];249.1082:c([C])(nc1[c]c(c([c][c]1)O[C])O[C])n[C]C(=[N])[O];275.0899:c1([C])nc2[c]c(c([c]c2c(n1[C]C(=[N])[O])=O)O[C])O[C];279.0936:[C]([C][O])N=C([C]nc(c1[c]c(c([c][c]1)O[C])O[C])=O)[O];292.095:[C]([C])([C][O])N=C([C]nc(c1[c]c(c([c][c]1)O[C])O[C])=O)[O];293.0999:[C]([C])([C][O])N=C([C]nc(c1[c]c(c([c][c]1)O[C])O[C])=O)[O] 395.1514919 CNP0408088 C18H25N3O5S 105.0692:[C4H8NS+2H]+H+;121.026:[C7H5O2]+;130.0669:[C5H9N2O2]+H+;144.0798:[C6H11N2O2]+H+;154.065:[C6H10N3O2-2H]+;155.0719:[C6H10N3O2-H]+;218.0947:[C8H14N3O2S+H]+H+;246.0917:[C12H10N3O3+H]+H+;247.097:[C12H10N3O3+2H]+H+;248.1069:[C12H14N3O3]+;249.1082:[C12H14N3O3]+H+;275.0899:[C13H14N3O4-H]+;279.0936:[C13H15N2O5]+;292.095:[C14H17N2O5-H]+;293.0999:[C14H17N2O5]+ UHFFFAOYSA KUMTYBJDAOKERD 322.4817482823125 105.0692_421.5;121.026_64.0;130.0669_121.8;144.0798_109.3;154.065_234.1;155.0719_109.3;218.0947_118.6;246.0917_999.0;247.097_142.0;248.1069_249.8;249.1082_64.0;275.0899_85.9;279.0936_95.2;292.095_343.4;293.0999_106.1 15 19 840 840_CNP0408088 0.756345989197222 0.714008272463116 InChI=1S/C21H21N3O5/c25-19(23-12-21(27)28)11-22-20(26)13-24-9-8-16-6-7-17(10-18(16)24)29-14-15-4-2-1-3-5-15/h1-10H,11-14H2,(H,22,26)(H,23,25)(H,27,28) 448.0;708.0;1674.0;1530.0;1530.0;796.0;665.0;765.0;865.0;1173.0;1684.0;1324.0;1584.0;1572.0;1572.0 2 79.0543:[c]1[c][c][c][c][c]1;130.0669:[c]1[c]c2[c][c]n([C])c2[c][c]1;144.0798:C([C]N=C([C][n])[O])(=N[C])[O];154.065:[c]([c])n[C]C(=N[C]C(=[N])[O])[O];155.0719:[c]([c])n[C]C(=N[C]C(=[N])[O])[O];218.0947:[c]1[c]c2[c][c]n([C]C(=N[C])[O])c2[c]c1O[C];246.0917:[c]1[c]c2[c][c]n([C]C(=N[C]C(=[N])[O])[O])c2[c]c1[O];247.097:[c]1[c]c2[c][c]n([C]C(=N[C]C(=[N])[O])[O])c2[c]c1[O];248.1069:[c]1[c]c2[c][c]n([C]C(=N[C]C(=[N])[O])[O])c2[c]c1[O];249.1082:[c]1[c][c][c]c([c]1)[C]Oc2[c][c]c3[c][c]n([C][C])c3[c]2;274.0877:[c]1[c][c]c([c][c][c])n1[C]C(=N[C]C(=N[C]C(=O)[O])[O])[O];275.0899:[c][c]c1[c][c]n([C]C(=N[C]C(=N[C]C(=O)[O])[O])[O])c1[c];279.0936:[c]1[c][c]c([c][c][O])n1[C]C(=N[C]C(=N[C]C(=O)[O])[O])[O];292.095:[c]1[c][c]c([c][c]O[C])n1[C]C(=N[C]C(=N[C]C(=O)[O])[O])[O];293.0999:[c]1[c][c]c([c][c]O[C])n1[C]C(=N[C]C(=N[C]C(=O)[O])[O])[O] 395.148120772 CNP0282913 C21H21N3O5 79.0543:[C6H5+H]+H+;130.0669:[C9H7N]+H+;144.0798:[C5H8N3O2+H]+H+;154.065:[C6H8N3O2]+;155.0719:[C6H8N3O2]+H+;218.0947:[C12H12N2O2+H]+H+;246.0917:[C12H11N3O3]+H+;247.097:[C12H11N3O3+H]+H+;248.1069:[C12H11N3O3+2H]+H+;249.1082:[C17H12NO+2H]+H+;274.0877:[C13H13N3O4-H]+;275.0899:[C13H14N3O4-H]+;279.0936:[C12H12N3O5]+H+;292.095:[C13H14N3O5]+;293.0999:[C13H14N3O5]+H+ UHFFFAOYSA MWRRAVDBABLHAN 320.2488500652763 79.0543_71.8;130.0669_121.8;144.0798_109.3;154.065_234.1;155.0719_109.3;218.0947_118.6;246.0917_999.0;247.097_142.0;248.1069_249.8;249.1082_64.0;274.0877_312.2;275.0899_85.9;279.0936_95.2;292.095_343.4;293.0999_106.1 15 19 840 840_CNP0282913 0.7561855659809693 0.714008272463116 InChI=1S/C21H21N3O5/c25-19(23-12-21(27)28)11-22-20(26)13-24-9-8-16-10-17(6-7-18(16)24)29-14-15-4-2-1-3-5-15/h1-10H,11-14H2,(H,22,26)(H,23,25)(H,27,28) 448.0;708.0;1674.0;1530.0;1530.0;796.0;665.0;765.0;865.0;1173.0;1684.0;1324.0;1584.0;1572.0;1572.0 2 79.0543:[c]1[c][c][c][c][c]1;130.0669:[c]1[c][c][c]c2[c][c]n([C])c12;144.0798:C([C]N=C([C][n])[O])(=N[C])[O];154.065:[c]([c])n[C]C(=N[C]C(=[N])[O])[O];155.0719:[c]([c])n[C]C(=N[C]C(=[N])[O])[O];218.0947:[c]1[c]c([c]c2[c][c]n([C]C(=N[C])[O])c12)O[C];246.0917:[c]1[c]c([c]c2[c][c]n([C]C(=N[C]C(=[N])[O])[O])c12)[O];247.097:[c]1[c]c([c]c2[c][c]n([C]C(=N[C]C(=[N])[O])[O])c12)[O];248.1069:[c]1[c]c([c]c2[c][c]n([C]C(=N[C]C(=[N])[O])[O])c12)[O];249.1082:[c]1[c][c][c]c([c]1)[C]Oc2[c][c]c3c([c][c]n3[C][C])[c]2;274.0877:[c]1[c]c([c][c])c([c])n1[C]C(=N[C]C(=N[C]C(=O)[O])[O])[O];275.0899:[c]([c])c1c([c][c]n1[C]C(=N[C]C(=N[C]C(=O)[O])[O])[O])[c];279.0936:[c]1[c]c([c][c][O])[c]n1[C]C(=N[C]C(=N[C]C(=O)[O])[O])[O];292.095:[c]1[c]c([c][c]O[C])[c]n1[C]C(=N[C]C(=N[C]C(=O)[O])[O])[O];293.0999:[c]1[c]c([c][c]O[C])[c]n1[C]C(=N[C]C(=N[C]C(=O)[O])[O])[O] 395.148120772 CNP0389923 C21H21N3O5 79.0543:[C6H5+H]+H+;130.0669:[C9H7N]+H+;144.0798:[C5H8N3O2+H]+H+;154.065:[C6H8N3O2]+;155.0719:[C6H8N3O2]+H+;218.0947:[C12H12N2O2+H]+H+;246.0917:[C12H11N3O3]+H+;247.097:[C12H11N3O3+H]+H+;248.1069:[C12H11N3O3+2H]+H+;249.1082:[C17H12NO+2H]+H+;274.0877:[C13H13N3O4-H]+;275.0899:[C13H14N3O4-H]+;279.0936:[C12H12N3O5]+H+;292.095:[C13H14N3O5]+;293.0999:[C13H14N3O5]+H+ UHFFFAOYSA XNRTYZZLGGDDFR 320.2488500652763 79.0543_71.8;130.0669_121.8;144.0798_109.3;154.065_234.1;155.0719_109.3;218.0947_118.6;246.0917_999.0;247.097_142.0;248.1069_249.8;249.1082_64.0;274.0877_312.2;275.0899_85.9;279.0936_95.2;292.095_343.4;293.0999_106.1 15 19 840 840_CNP0389923 0.7566599418348275 0.6779617903636525 InChI=1S/C19H18N6O4/c1-25-9-12(22-18(26)13-8-20-4-5-21-13)7-14(25)19-23-17(24-29-19)11-2-3-15-16(6-11)28-10-27-15/h2-6,8,12,14H,7,9-10H2,1H3,(H,22,26)/p+1 348.0;1568.0;1568.0;1573.0;653.0;753.0;1158.0;1574.0;1101.0;1201.0;1784.0;1784.0;2046.0 2 121.026:[c]1[c][c][c]c2c1O[C]O2;154.065:[C]1([C][C]([c]o)N([C])[C]1)N=[C][O];155.0719:[C]1([C][C]([c]o)N([C])[C]1)N=[C][O];218.0947:[c]1[c]c([c][c]c1[O])-c2nc([C]([C])[N][C])on2;246.0917:[c]1[c]c([c]c2c1O[C]O2)-c3nc([C]([C])[N][C])on3;247.097:[c]1[c]c([c]c2c1O[C]O2)-c3nc([C]([C])[N][C])on3;248.1069:[c]1[c][n+][c]c(C(=N[C]([C][C]c2n[c]no2)[C])[O])n1;249.1082:[C]1([C][C](c2n[c]no2)N([C])[C]1)N=C(c([c][n+])[n])[O];274.0877:[c]1[c]c([c]c2c1O[C]O2)-c3nc([C][C][C]N=[C][O])on3;275.0899:[c]1[c]c([c]c2c1O[C]O2)-c3nc([C][C][C]N=[C][O])on3;279.0936:[c]1[c][n+][c]c([C]=N[C]2[C][C](c3nc(-[c][c])no3)N([C])[C]2)n1;292.095:[c]1[c][n+][c]c([C]=N[C]2[C][C](c3nc(-c([c])[c])no3)N([C])[C]2)n1;293.0999:[c]1[c]c([c][c][c]1)-c2nc([C]3[C][C]([C]N3[C])N=C([c][c])[O])on2 395.1462295080901 CNP0095738 C19H19N6O4+ 121.026:[C7H5O2]+;154.065:[C7H10N2O2]+;155.0719:[C7H10N2O2]+H+;218.0947:[C11H9N3O2+2H]+H+;246.0917:[C12H11N3O3]+H+;247.097:[C12H11N3O3+H]+H+;248.1069:[C11H11N5O2+2H]+H+;249.1082:[C10H12N6O2]+H+;274.0877:[C13H10N3O4+H]+H+;275.0899:[C13H10N3O4+2H]+H+;279.0936:[C14H13N6O-2H]+;292.095:[C15H14N6O-2H]+;293.0999:[C16H14N4O2-H]+ UHFFFAOYSA SQVYGOABMDKZCT 304.08118802765176 121.026_64.0;154.065_234.1;155.0719_109.3;218.0947_118.6;246.0917_999.0;247.097_142.0;248.1069_249.8;249.1082_64.0;274.0877_312.2;275.0899_85.9;279.0936_95.2;292.095_343.4;293.0999_106.1 13 19 840 840_CNP0095738 0.7270655182089844 0.6775851557078292 InChI=1S/C19H25NO8/c1-2-26-18(25)13(7-10-8-20-12-6-4-3-5-11(10)12)27-19-17(24)16(23)15(22)14(9-21)28-19/h3-6,8,13-17,19-24H,2,7,9H2,1H3 1773.0;348.0;708.0;1586.0;1573.0;1056.0;1673.0;796.0;1585.0;1156.0;348.0;1068.0;1068.0 2 105.0692:[c]1[c][c]c([c][C])[c][c]1;130.0669:[c]1[c][c]c2c([C])[c]nc2[c]1;144.0798:[c]1[c][c]c2c([C][C])[c]nc2[c]1;218.0947:[C]([C])OC([C]([C]c([c])c1[c][c][c][c][c]1)[O])=O;246.0917:[c]([C][C]O[C]1[C]([C]([C]([C]([C][O])O1)[O])[O])[O])[c][n];247.097:[c]1[c][c]c2c([C][C](C(=O)O[C])O[C][O])[c]nc2[c]1;248.1069:[c]([C][C]O[C]1[C]([C]([C]([C]([C][O])O1)[O])[O])[O])[c][n];249.1082:[C]([C])OC([C]([C])O[C]1[C]([C]([C]([C]O1)[O])[O])[O])=O;274.0877:[c]([C][C]([C]=O)O[C]1[C]([C]([C]([C]([C][O])O1)[O])[O])[O])[c][n];275.0899:[c]1[c][c]c2c([C][C](C(=O)O[C])O[C]([C][O])[O])[c]nc2[c]1;279.0936:[C]([C])OC([C]([C])O[C]1[C]([C]([C]([C]([C][O])O1)[O])[O])[O])=O;292.095:[c]1[c][c]c2c([C][C](C(=O)[O])O[C]([C]([C][O])[O])[O])[c]nc2[c]1;293.0999:[c]1[c][c]c2c([C][C](C(=O)[O])O[C]([C]([C][O])[O])[O])[c]nc2[c]1 395.15801676000007 CNP0305605 C19H25NO8 105.0692:[C8H6+2H]+H+;130.0669:[C9H8N]+;144.0798:[C10H9N]+H+;218.0947:[C13H13O3]+H+;246.0917:[C10H16NO6]+;247.097:[C13H12NO4]+H+;248.1069:[C10H16NO6+H]+H+;249.1082:[C10H15O7+H]+H+;274.0877:[C11H16NO7]+;275.0899:[C14H14NO5-H]+;279.0936:[C11H19O8]+;292.095:[C14H14NO6]+;293.0999:[C14H14NO6]+H+ UHFFFAOYSA GWMMTXPUFREJAY 303.9122588708424 105.0692_421.5;130.0669_121.8;144.0798_109.3;218.0947_118.6;246.0917_999.0;247.097_142.0;248.1069_249.8;249.1082_64.0;274.0877_312.2;275.0899_85.9;279.0936_95.2;292.095_343.4;293.0999_106.1 13 19 840 840_CNP0305605 0.7320104890183804 0.6769484330201615 InChI=1S/C21H21N3O5/c1-23-19(26)14-6-4-5-7-15(14)24-18(25)10-11-21(23,24)20(27)22-13-8-9-16(28-2)17(12-13)29-3/h4-9,12H,10-11H2,1-3H3,(H,22,27) 765.0;915.0;915.0;1058.0;713.0;1201.0;1453.0;1527.0;1115.0;1015.0;1584.0;1584.0;1877.0 2 121.026:[c]1[c][c][c]c(c1[O])O[C];154.065:[C]1[C]C([N]C1(C(=[N])[O])[N][C])=O;155.0719:[C]1[C]C([N]C1(C(=[N])[O])[N][C])=O;218.0947:[c]1[c][c]c2c([c]1)[N]C([C])(C(=[N])[O])N([C])C2=O;246.0917:[c]1[c][c]c2c([c]1)N3C([C][C]C3([C][O])N([C])C2=O)=O;247.097:[c]1[c][c]c2c([c]1)N([C]=O)C([C])(C(=[N])[O])N([C])C2=O;248.1069:[c]1[c]c([c]c(c1O[C])O[C])N=C([C]2[C][C][C][N]2)[O];249.1082:[c]1[c]c([c]c(c1O[C])O[C])N=C([C][C][C][C]=O)[O];274.0877:[c]1[c]c([c]c(c1O[C])O[C])N=C(C2([C][C]C([N]2)=O)[N])[O];275.0899:[c]1[c]c([c]c(c1O[C])O[C])N=C(C2([C][C]C([N]2)=O)[N])[O];279.0936:[c]1[c][c]c2c([c]1)N3C([C][C]C3([C]=Nc([c])[c])N([C])C2=O)=O;292.095:[c]1[c][c]c2c([c]1)N3C([C][C]C3([C]=Nc([c][c])[c])N([C])C2=O)=O;293.0999:[C]1[C]C([N]C1(C(=N[c][c]c([c]O[C])O[C])[O])N([C])[C]=O)=O 395.148120772 CNP0397655 C21H21N3O5 121.026:[C7H6O2-H]+;154.065:[C6H8N3O2]+;155.0719:[C6H8N3O2]+H+;218.0947:[C11H10N3O2+H]+H+;246.0917:[C13H12N2O3+H]+H+;247.097:[C12H10N3O3+2H]+H+;248.1069:[C13H14N2O3+H]+H+;249.1082:[C13H14NO4]+H+;274.0877:[C13H14N3O4-2H]+;275.0899:[C13H14N3O4-H]+;279.0936:[C16H12N3O2]+H+;292.095:[C17H13N3O2]+H+;293.0999:[C13H15N3O5]+ UHFFFAOYSA YWSHJNTUXMUWCV 303.62667435256697 121.026_64.0;154.065_234.1;155.0719_109.3;218.0947_118.6;246.0917_999.0;247.097_142.0;248.1069_249.8;249.1082_64.0;274.0877_312.2;275.0899_85.9;279.0936_95.2;292.095_343.4;293.0999_106.1 13 19 840 840_CNP0397655 0.7300110857820304 0.6723932991980335 InChI=1S/C26H21NO3/c1-17-23(29-16-18-8-4-3-5-9-18)13-12-21-25(28)24(30-26(17)21)14-19-15-27(2)22-11-7-6-10-20(19)22/h3-15H,16H2,1-2H3 448.0;1068.0;348.0;612.0;808.0;708.0;2044.0;1944.0;1920.0;1920.0;665.0;765.0;1324.0;865.0;1572.0 2 79.0543:[c]1[c][c][c][c][c]1;121.026:[c]1[c][c]c(c([C])c1[O])[O];130.0669:[c]1[c][c]c2[c][c]n([C])c2[c]1;144.0798:[c]1[c][c]c2c([C])[c]n([C])c2[c]1;154.065:[c]1[c][c]c2c([C]=[C])[c]n([C])c2[c]1;155.0719:[c]1[c][c]c2c([C]=[C])[c]n([C])c2[c]1;246.0917:[c]1[c][c]c2c([C]=[C]C(c([c])[c][c][C])=O)[c]n([C])c2[c]1;247.097:[c]1[c][c]c2c([C]=[C]C(c([c])[c][c][C])=O)[c]n([C])c2[c]1;248.1069:[c]1[c][c]c2c([C]=[C]Oc([c][C])[c][c][c])[c]n([C])c2[c]1;249.1082:[c]1[c][c]c2c([C]=[C]Oc([c][C])[c][c][c])[c]n([C])c2[c]1;274.0877:[c]1[c][c]c2c([C]=C3C(c4[c][c][c]c([C])c4O3)=O)[c]nc2[c]1;275.0899:[c]1[c][c]c2c([C]=C3C(c4[c][c][c]c([C])c4O3)=O)[c]nc2[c]1;279.0936:[c]1[c][c][c]c([c]1)[C]Oc2[c][c]c3C(C(=[C][c])Oc3c2[C])=O;292.095:[c]1[c][c]c2c([C]=C3C(c4[c][c]c(c([C])c4O3)[O])=O)[c]nc2[c]1;293.0999:[c]1[c][c]c2c([C]=C3C([c]c(c([C])[c]O[C])O3)=O)[c]n([C])c2[c]1 395.152143532 CNP0131275 C26H21NO3 79.0543:[C6H5+H]+H+;121.026:[C7H5O2]+;130.0669:[C9H8N]+;144.0798:[C10H9N]+H+;154.065:[C11H9N-H]+;155.0719:[C11H9N]+;246.0917:[C17H13NO-H]+;247.097:[C17H13NO]+;248.1069:[C17H14NO]+;249.1082:[C17H14NO]+H+;274.0877:[C18H11NO2]+H+;275.0899:[C18H11NO2+H]+H+;279.0936:[C18H13O3+H]+H+;292.095:[C18H11NO3+2H]+H+;293.0999:[C18H14NO3]+H+ UHFFFAOYSA WIGDDBHDTGMHSO 301.5835938664017 79.0543_71.8;121.026_64.0;130.0669_121.8;144.0798_109.3;154.065_234.1;155.0719_109.3;246.0917_999.0;247.097_142.0;248.1069_249.8;249.1082_64.0;274.0877_312.2;275.0899_85.9;279.0936_95.2;292.095_343.4;293.0999_106.1 15 19 840 840_CNP0131275 0.8792856688570306 0.6701192913175449 InChI=1S/C26H21NO3/c1-16-13-17-11-12-22(29)25-24(17)21(14-16)27(18-7-4-3-5-8-18)26(25)19-9-6-10-23(30-2)20(19)15-28/h3-14,28H,15H2,1-2H3 405.0;2284.0;808.0;2121.0;2449.0;2449.0;2449.0;1308.0;896.0;1225.0;1325.0;1574.0;1465.0;1529.0;1001.0;1001.0 2 79.0543:[c]1[c][c][c][c][c]1;105.0692:[C]=[C]c([c]c([C])[c])[c];121.026:[c]1[c][c]c(c([C][O])[c]1)[O];130.0669:[C]=[C]c1[c]c([C])[c][c]c1[c];144.0798:[c]([c])[c]c([c][c])-n[c][c][c][C];154.065:[c]1[c][c][c]c([c]1)-n[c]-[c][c][c][c];155.0719:[c]1[c][c][c]c([c]1)-nc([c][c][C])[c];218.0947:[c]1[c][c][c]c([c]1)-n2c3[c]c([C])[c]c([C])c3[c][c]2;246.0917:[c]1[c][c][c]c([c]1)-n2c3[c][c][c]c4[C]=[C]C(c(c43)[c]2)=O;247.097:[c]1[c][c][c]c([c]1)-nc2[c]c([C])[c]c3[C]=[C]C([c]c32)=O;248.1069:[c]1[c][c][c]c([c]1)-nc2[c]c([C])[c]c3[C]=[C]C([c]c32)=O;274.0877:[c]1[c][c]c([c]c1-[c]c2C([C]=[C]c3[c]c([C])[c][c]c32)=O)O[C];275.0899:[c]1[c][c]c(c([C][O])c1-c2[c]c3c([C])[c]c([C])[c]c3n2)O[C];279.0936:[c]1[c][c]c(c([C][O])c1-c2c3C([C]=[C]c([c])c3[c]n2)=O)O[C];292.095:[c]1[c][c]c(c([C][O])c1-c2c([C]=O)c3[c][c]c([C])[c]c3n2)O[C];293.0999:[c]1[c][c]c(c([C][O])c1-c2c([C]=O)c3[c][c]c([C])[c]c3n2)O[C] 395.152143532 CNP0434673 C26H21NO3 79.0543:[C6H5+H]+H+;105.0692:[C8H7+H]+H+;121.026:[C7H6O2-H]+;130.0669:[C10H7+2H]+H+;144.0798:[C10H9N]+H+;154.065:[C11H8N]+;155.0719:[C11H9N]+;218.0947:[C16H11N]+H+;246.0917:[C17H9NO+2H]+H+;247.097:[C17H12NO]+H+;248.1069:[C17H12NO+H]+H+;274.0877:[C19H13O2]+H+;275.0899:[C18H15NO2-2H]+;279.0936:[C17H12NO3]+H+;292.095:[C18H14NO3]+;293.0999:[C18H14NO3]+H+ UHFFFAOYSA UQPMSQOXCBIZLA 300.5636499289826 79.0543_71.8;105.0692_421.5;121.026_64.0;130.0669_121.8;144.0798_109.3;154.065_234.1;155.0719_109.3;218.0947_118.6;246.0917_999.0;247.097_142.0;248.1069_249.8;274.0877_312.2;275.0899_85.9;279.0936_95.2;292.095_343.4;293.0999_106.1 16 19 840 840_CNP0434673 0.7446818635255098 0.6603605633456698 InChI=1S/C21H21N3O5/c1-28-21(27)15-6-7-18-17(8-15)23-19-12-29-11-16(24(18)19)10-22-9-13-2-4-14(5-3-13)20(25)26/h2-8,16,22H,9-12H2,1H3,(H,25,26) 1684.0;1529.0;1044.0;348.0;1101.0;1213.0;1013.0;1101.0;305.0;405.0;865.0;1213.0 2 79.0543:[c][c]c([c][c])[C];121.026:[c]1[c][c][c][c]c1C([O])=O;130.0669:[c]1[c]c([c][c][c]1)[C][N][C][C];144.0798:[c]1[c]c([c][c][c]1)[C][N][C][C][C];163.1103:[c]1[c]c([c][c][c]1)[C][N][C][C][C][O];218.0947:[c]1[c]c([c]c2c1n([C][C][N])[c]n2)C(=O)O[C];246.0917:[c]1[c]c([c]c2c1n3[C]([C])[C]O[C]c3n2)C(=O)O[C];247.097:[c]1[c]c([c]c2c1n3[C]([C])[C]O[C]c3n2)C(=O)O[C];248.1069:[c]1[c]c([c]c2c1n3[C]([C][N])[C]O[C]c3n2)C(=O)[O];249.1082:[c]1[c]c([c]c2c1n([C][C][N])c([C][O])n2)C(=O)O[C];279.0936:[c]1[c]c([c]c2c1n3[C]([C][N][C]c([c])[c])[C]O[C]c3n2)[C]=O;292.095:[c]1[c]c([c][c]c1C([O])=O)[C][N][C][C]n2c3[c][c][c][c]c3n[c]2 395.148120772 CNP0400060 C21H21N3O5 79.0543:[C6H6]+H+;121.026:[C7H5O2]+;130.0669:[C9H9N-H]+;144.0798:[C10H12N-2H]+;163.1103:[C10H12NO]+H+;218.0947:[C11H10N3O2+H]+H+;246.0917:[C13H13N2O3]+H+;247.097:[C13H13N2O3+H]+H+;248.1069:[C12H11N3O3+2H]+H+;249.1082:[C12H12N3O3+2H]+H+;279.0936:[C16H14N3O2-H]+;292.095:[C17H14N3O2]+ UHFFFAOYSA HNIJEFWUIARYQA 296.186639841534 79.0543_71.8;121.026_64.0;130.0669_121.8;144.0798_109.3;163.1103_78.0;218.0947_118.6;246.0917_999.0;247.097_142.0;248.1069_249.8;249.1082_64.0;279.0936_95.2;292.095_343.4 12 19 840 840_CNP0400060 0.7204570329443732 0.6583965972421848 InChI=1S/C26H21NO3/c1-2-27-16-19(21-10-6-7-11-23(21)27)14-25-26(28)22-13-12-20(15-24(22)30-25)29-17-18-8-4-3-5-9-18/h3-16H,2,17H2,1H3 448.0;1056.0;696.0;348.0;1056.0;1056.0;2044.0;1944.0;1920.0;1920.0;708.0;808.0;1572.0;853.0;1572.0 2 79.0543:[c]1[c][c][c][c][c]1;121.026:[c]1[c]c([c]c([c]1)[O])O[C];130.0669:[c]1[c][c]c2[c][c]n([C])c2[c]1;144.0798:[C]([C])n1[c][c]c2[c][c][c][c]c21;154.065:[c]1[c][c]c2c([C]=[C])[c]n([C])c2[c]1;155.0719:[c]1[c][c]c2c([C]=[C])[c]n([C])c2[c]1;246.0917:[C]([C])n1[c]c([C]=[C]C(c([c])[c][c])=O)c2[c][c][c][c]c21;247.097:[C]([C])n1[c]c([C]=[C]C(c([c])[c][c])=O)c2[c][c][c][c]c21;248.1069:[C]([C])n1[c]c([C]=[C]Oc([c])[c][c][c])c2[c][c][c][c]c21;249.1082:[C]([C])n1[c]c([C]=[C]Oc([c])[c][c][c])c2[c][c][c][c]c21;274.0877:[c]1[c][c]c2c([C]=C3C(c4[c][c][c][c]c4O3)=O)[c]n([C])c2[c]1;275.0899:[c]1[c][c]c2c([C]=C3C(c4[c][c][c][c]c4O3)=O)[c]n([C])c2[c]1;279.0936:[C]([C])n1[c]c([C]=C2C(c3[c][c]c([c]c3O2)O[C])=O)c([c])[c]1;292.095:[c]1[c][c]c2c([C]=C3C(c4[c][c]c([c]c4O3)O[C])=O)[c]nc2[c]1;293.0999:[C]([C])n1[c]c([C]=C2C([c]c([c][c]O[C])O2)=O)c3[c][c][c][c]c31 395.152143532 CNP0342855 C26H21NO3 79.0543:[C6H5+H]+H+;121.026:[C7H5O2]+;130.0669:[C9H7N]+H+;144.0798:[C10H10N]+;154.065:[C11H8N]+;155.0719:[C11H8N]+H+;246.0917:[C17H13NO-H]+;247.097:[C17H13NO]+;248.1069:[C17H14NO]+;249.1082:[C17H14NO]+H+;274.0877:[C18H11NO2]+H+;275.0899:[C18H11NO2+H]+H+;279.0936:[C17H13NO3]+;292.095:[C18H11NO3+2H]+H+;293.0999:[C18H14NO3]+H+ UHFFFAOYSA CEFHGGGEVGQTHI 295.3057566494688 79.0543_71.8;121.026_64.0;130.0669_121.8;144.0798_109.3;154.065_234.1;155.0719_109.3;246.0917_999.0;247.097_142.0;248.1069_249.8;249.1082_64.0;274.0877_312.2;275.0899_85.9;279.0936_95.2;292.095_343.4;293.0999_106.1 15 19 840 840_CNP0342855 0.8774090659654014 0.6518703077260969 InChI=1S/C21H21N3O5/c1-26-21(25)14-3-4-17-16(7-14)23-20-11-27-10-15(24(17)20)9-22-8-13-2-5-18-19(6-13)29-12-28-18/h2-7,15,22H,8-12H2,1H3 1684.0;1044.0;348.0;1473.0;1485.0;1473.0;1101.0;305.0;405.0;865.0;1213.0 2 121.026:[c]1[c][c][c]c2c1O[C]O2;130.0669:[c]1[c]c([c][c][c]1)[C][N][C][C];144.0798:[c]1[c]c([c][c][c]1)[C][N][C][C][C];163.1103:[c]1[c]c([c]c([c]1)O[C])[C][N][C][C];218.0947:[c]1[c]c([c]c2c1n([C][C][N])[c]n2)C(=O)O[C];246.0917:[c]1[c]c([c]c2c1n3[C]([C])[C]O[C]c3n2)C(=O)O[C];247.097:[c]1[c]c([c]c2c1n3[C]([C])[C]O[C]c3n2)C(=O)O[C];248.1069:[c]1[c]c([c]c2c1n3[C]([C][N])[C]O[C]c3n2)C(=O)[O];249.1082:[c]1[c]c([c]c2c1n([C][C][N])c([C][O])n2)C(=O)O[C];279.0936:[c]1[c]c([c]c2c1n3[C]([C][N][C]c([c])[c])[C]O[C]c3n2)[C]=O;292.095:[c]1[c][c][c]c2c1n([C][C][N][C]c3[c][c]c4c([c]3)O[C]O4)[c]n2 395.148120772 CNP0140657 C21H21N3O5 121.026:[C7H5O2]+;130.0669:[C9H9N-H]+;144.0798:[C10H11N-H]+;163.1103:[C10H11NO+H]+H+;218.0947:[C11H10N3O2+H]+H+;246.0917:[C13H13N2O3]+H+;247.097:[C13H13N2O3+H]+H+;248.1069:[C12H11N3O3+2H]+H+;249.1082:[C12H12N3O3+2H]+H+;279.0936:[C16H14N3O2-H]+;292.095:[C17H14N3O2]+ UHFFFAOYSA HBMPNIPDKRQAKT 292.3785682773926 121.026_64.0;130.0669_121.8;144.0798_109.3;163.1103_78.0;218.0947_118.6;246.0917_999.0;247.097_142.0;248.1069_249.8;249.1082_64.0;279.0936_95.2;292.095_343.4 11 19 840 840_CNP0140657 0.7203499940431034 0.6304560989287458 InChI=1S/C21H21N3O5/c1-12-9-17(26)28-19-13-5-6-21(2,3)29-14(13)10-15(18(12)19)27-11-16(25)24-20-22-7-4-8-23-20/h4,7-10H,5-6,11H2,1-3H3,(H,22,23,24,25) 1168.0;2144.0;448.0;460.0;1932.0;1224.0;808.0;908.0;1244.0;1013.0;1309.0;1013.0 2 105.0692:[C]([C][c][c][c])[C]([C])[C];121.026:[c]1[c][c]nc(n1)N=[C][O];154.065:[c]1[c][c]nc(n1)N=C([C][O])[O];155.0719:[C]([C][c][c]oc=O)C([C])([C])[O];218.0947:[C]1[C]c([c]OC1([C])[C])c2[c]c([C])[c]c(=O)o2;246.0917:[C]1[C]c2c([c]c(c3[c][c]c(=O)oc23)[O])OC1([C])[C];247.097:[C]1[C]c2c([c]c(c3[c][c]c(=O)oc23)[O])OC1([C])[C];248.1069:c1([C])[c]c(=O)oc2[c]c([c]c(c12)O[C])O[C]([C])[C];249.1082:[C]1[C]c2c([c]c([c]c2o)O[C]C(=[N])[O])OC1([C])[C];274.0877:c1([C])[c]c(=O)oc2[c]c([c]c(c12)O[C][C][O])O[C]([C])[C];275.0899:[C][C]c1c([c]c(c2c([C])[c]c(=O)oc12)O[C]C(=[N])[O])[O];292.095:[C]1[C]c2c([c]c([c][c]2)O[C][C]=Nc3n[c][c][c]n3)OC1([C])[C] 395.148120772 CNP0285826 C21H21N3O5 105.0692:[C8H11-2H]+;121.026:[C5H4N3O-H]+;154.065:[C6H6N3O2+H]+H+;155.0719:[C8H10O3]+H+;218.0947:[C13H14O3]+;246.0917:[C14H12O4+H]+H+;247.097:[C14H12O4+2H]+H+;248.1069:[C14H13O4+2H]+H+;249.1082:[C13H14NO4]+H+;274.0877:[C15H14O5]+;275.0899:[C14H12NO5]+H+;292.095:[C17H15N3O2-H]+ UHFFFAOYSA AJDHLGYJCASWAI 282.7738115723312 105.0692_421.5;121.026_64.0;154.065_234.1;155.0719_109.3;218.0947_118.6;246.0917_999.0;247.097_142.0;248.1069_249.8;249.1082_64.0;274.0877_312.2;275.0899_85.9;292.095_343.4 12 19 840 840_CNP0285826 0.7256511726971323 0.627373172039446 InChI=1S/C26H21NO3/c1-26-19-9-5-3-7-17(19)21(18-8-4-6-10-20(18)26)22-23(26)25(29)27(24(22)28)15-11-13-16(30-2)14-12-15/h3-14,21-23H,1-2H3 1392.0;1920.0;1492.0;1392.0;1756.0;1920.0;2020.0;653.0;753.0;610.0;753.0 2 79.0543:[c]([c])[c][c][C][C];105.0692:[c]([c])[c]c([c][c])[C][C];121.026:[c]([c])N1C([C][C]C1=O)=O;130.0669:[c]1[c][c][c]c([c]1)[C]([C])[c][c];246.0917:[c]1[c][c]c2c([c]1)C3([C])c4[c][c][c][c]c4[C]2[C][C]3[C]=O;248.1069:[c]1[c][c]c2c([c]1)C3([C])c4[c][c][c][c]c4[C]2[C][C]3[C]=O;274.0877:[c]1[c][c]c2c([c]1)C3([C])c4[c][c][c][c]c4[C]2[C]([C]3[C]=O)[C]=O;275.0899:[c]1[c][c]c2c([c]1)[C]3c4[c][c][c][c]c4[C]2[C]5[C]3C([N]C5=O)=O;279.0936:[c]1[c][c]c([c][c]1)[C][C]C(N(c2[c][c]c([c][c]2)O[C])[C]=O)=O;292.095:[c]1[c][c][c]c([c]1)[C]([C])[C]C(N(c2[c][c]c([c][c]2)O[C])[C]=O)=O;293.0999:[c]1[c][c][c]c([c]1)[C]([C])[C]C(N(c2[c][c]c([c][c]2)O[C])[C]=O)=O 395.152143532 CNP0054629 C26H21NO3 79.0543:[C6H6]+H+;105.0692:[C8H7+H]+H+;121.026:[C6H3NO2]+;130.0669:[C10H8+H]+H+;246.0917:[C18H14O]+;248.1069:[C18H14O+H]+H+;274.0877:[C19H14O2]+;275.0899:[C18H11NO2+H]+H+;279.0936:[C17H13NO3]+;292.095:[C18H15NO3-H]+;293.0999:[C18H15NO3]+ UHFFFAOYSA XEARGHNKQAXPQE 281.39104917417626 79.0543_71.8;105.0692_421.5;121.026_64.0;130.0669_121.8;246.0917_999.0;248.1069_249.8;274.0877_312.2;275.0899_85.9;279.0936_95.2;292.095_343.4;293.0999_106.1 11 19 840 840_CNP0054629 0.704335956625667 0.627373172039446 InChI=1S/C26H21NO3/c1-26-17-11-5-3-9-15(17)21(16-10-4-6-12-18(16)26)22-23(26)25(29)27(24(22)28)19-13-7-8-14-20(19)30-2/h3-14,21-23H,1-2H3 1392.0;1920.0;1492.0;1392.0;1756.0;1920.0;2020.0;653.0;753.0;610.0;753.0 2 79.0543:[c]([c])[c][c][C][C];105.0692:[c]([c])[c]c([c][c])[C][C];121.026:[c]([c])N1C([C][C]C1=O)=O;130.0669:[c]1[c][c][c]c([c]1)[C]([C])[c][c];246.0917:[c]1[c][c]c2c([c]1)C3([C])c4[c][c][c][c]c4[C]2[C][C]3[C]=O;248.1069:[c]1[c][c]c2c([c]1)C3([C])c4[c][c][c][c]c4[C]2[C][C]3[C]=O;274.0877:[c]1[c][c]c2c([c]1)C3([C])c4[c][c][c][c]c4[C]2[C]([C]3[C]=O)[C]=O;275.0899:[c]1[c][c]c2c([c]1)[C]3c4[c][c][c][c]c4[C]2[C]5[C]3C([N]C5=O)=O;279.0936:[c]1[c][c]c([c][c]1)[C][C]C(N(c2[c][c][c][c]c2O[C])[C]=O)=O;292.095:[c]1[c][c][c]c([c]1)[C]([C])[C]C(N(c2[c][c][c][c]c2O[C])[C]=O)=O;293.0999:[c]1[c][c][c]c([c]1)[C]([C])[C]C(N(c2[c][c][c][c]c2O[C])[C]=O)=O 395.152143532 CNP0063277 C26H21NO3 79.0543:[C6H6]+H+;105.0692:[C8H7+H]+H+;121.026:[C6H3NO2]+;130.0669:[C10H8+H]+H+;246.0917:[C18H14O]+;248.1069:[C18H14O+H]+H+;274.0877:[C19H14O2]+;275.0899:[C18H11NO2+H]+H+;279.0936:[C17H13NO3]+;292.095:[C18H15NO3-H]+;293.0999:[C18H15NO3]+ UHFFFAOYSA AIRPQIWHBMIGBH 281.39104917417626 79.0543_71.8;105.0692_421.5;121.026_64.0;130.0669_121.8;246.0917_999.0;248.1069_249.8;274.0877_312.2;275.0899_85.9;279.0936_95.2;292.095_343.4;293.0999_106.1 11 19 840 840_CNP0063277 0.7039158602584876 0.6248988302541235 InChI=1S/C21H21N3O5/c1-23(2)15-9-7-14(8-10-15)11-22-18(25)13-29-19(26)12-24-17-6-4-3-5-16(17)20(27)21(24)28/h3-10H,11-13H2,1-2H3,(H,22,25) 853.0;1977.0;1158.0;1529.0;708.0;1115.0;1015.0;405.0;915.0;1158.0;1058.0 2 79.0543:[c]1[c][c][c][c][c]1;121.026:[c]([c])c1[c]C(C([N]1)=O)=O;218.0947:[c]1[c]c([c][c]c1N([C])[C])[C]N=[C][C]O[C]=O;246.0917:[c]1[c]c([c][c]c1[N][C])[C]N=C([C]OC([C][N])=O)[O];247.097:[c]1[c]c([c][c]c1[N][C])[C]N=C([C]OC([C][N])=O)[O];248.1069:[c]1[c]c([c][c]c1N([C])[C])[C]N=C([C]OC([C])=O)[O];249.1082:[c]1[c]c([c][c]c1[N][C])[C]N=C([C]OC([C][N])=O)[O];274.0877:[c]1[c]c([c][c]c1[N][C])[C]N=C([C]OC([C][N][C]=O)=O)[O];275.0899:[c]1[c]c([c][c]c1[N][C])[C]N=C([C]OC([C][N][C]=O)=O)[O];292.095:[c]([c][c][C]N=C([C]OC([C][N]C([C]=O)=O)=O)[O])[c]N([C])[C];293.0999:[c]1[c][c][c]c([c]1)[N][C]C(=O)O[C]C(=N[C]c2[c][c][c][c][c]2)[O] 395.148120772 CNP0345499 C21H21N3O5 79.0543:[C6H4+2H]+H+;121.026:[C6H2NO2]+H+;218.0947:[C12H13N2O2]+H+;246.0917:[C12H14N3O3-2H]+;247.097:[C12H14N3O3-H]+;248.1069:[C13H17N2O3-H]+;249.1082:[C12H14N3O3]+H+;274.0877:[C13H14N3O4-2H]+;275.0899:[C13H14N3O4-H]+;292.095:[C13H15N3O5-H]+;293.0999:[C17H15N2O3-2H]+ UHFFFAOYSA FMMWGKQJWDBONR 280.281250951973 79.0543_71.8;121.026_64.0;218.0947_118.6;246.0917_999.0;247.097_142.0;248.1069_249.8;249.1082_64.0;274.0877_312.2;275.0899_85.9;292.095_343.4;293.0999_106.1 11 19 840 840_CNP0345499 0.7042699460360204 0.6153532807691802 InChI=1S/C21H21N3O5/c1-27-17-8-5-13(10-18(17)28-2)22-20(25)12-29-14-6-7-16-15(11-14)21(26)24-9-3-4-19(24)23-16/h5-8,10-11H,3-4,9,12H2,1-2H3,(H,22,25) 765.0;1967.0;1213.0;1366.0;713.0;1158.0;1729.0;1224.0;2185.0;1877.0;1584.0;1584.0;2342.0 2 121.026:[c]1[c][c][c]c(c1[O])O[C];144.0798:[C]1[C][C]n2c1nc([c])c([c])[c]2;155.0719:[C]1[C][C]nc1nc2[c][c][c][c][c]2;218.0947:[C]1[C][C]nc1nc2[c][c]c([c][c]2)O[C][C][O];246.0917:[C]1[C][C]n2c1nc3[c][c]c([c]c3c2=O)O[C][C][O];247.097:[C]([C])c1nc2[c][c]c([c]c2c(n1)=O)O[C]C(=[N])[O];248.1069:[C]1[C][C]n2c1nc([c])c([c][c]O[C]C(=[N])[O])c2=O;249.1082:[c]1[c]c([c]c(c1O[C])O[C])N=C([C]Oc([c])[c])[O];274.0877:[c]([c][c]O[C]C(=Nc1[c][c]c(c([c]1)O[C])O[C])[O])[c][n];275.0899:[c]1[c]c([c]c(c1O[C])O[C])N=C([C]O[c][c][c]c=O)[O];279.0936:[C]1[C][C]n2c1nc3[c][c]c([c]c3c2=O)O[C][C]=Nc([c])[c];292.095:[C]1[C][C]n2c1nc3[c][c]c([c]c3c2=O)O[C][C]=Nc([c][c])[c];293.0999:[C]1[C][C]n([c]1)c(c2[c]c([c][c][c]2)O[C]C(=Nc([c][c])[c])[O])=O 395.1481207720001 CNP0380168 C21H21N3O5 121.026:[C7H6O2-H]+;144.0798:[C9H8N2]+;155.0719:[C10H9N2-2H]+;218.0947:[C12H12N2O2+H]+H+;246.0917:[C13H12N2O3+H]+H+;247.097:[C12H10N3O3+2H]+H+;248.1069:[C12H11N3O3+2H]+H+;249.1082:[C13H14NO4]+H+;274.0877:[C14H14N2O4]+;275.0899:[C14H13NO5]+;279.0936:[C16H12N3O2]+H+;292.095:[C17H13N3O2]+H+;293.0999:[C17H15N2O3-2H]+ UHFFFAOYSA MAVABQRFRHLCQT 275.99985623472594 121.026_64.0;144.0798_109.3;155.0719_109.3;218.0947_118.6;246.0917_999.0;247.097_142.0;248.1069_249.8;249.1082_64.0;274.0877_312.2;275.0899_85.9;279.0936_95.2;292.095_343.4;293.0999_106.1 13 19 840 840_CNP0380168 0.6989862490104449 0.608619448047117 InChI=1S/C21H21N3O5/c1-10-17(6-13-16(20(26)28-3)9-24-19(25)18(10)13)29-21(27)15-8-23-11(2)14-7-22-5-4-12(14)15/h4-5,7-10,13,17-18H,6H2,1-3H3,(H,24,25) 1256.0;1056.0;1574.0;348.0;1309.0;1103.0;2120.0;2284.0;1584.0;2184.0;1784.0;1585.0;1685.0;1773.0;1113.0;1325.0 2 79.0543:[C]1([C])[C][C][C][C]1;121.026:C1(=[C]N=C([C][C]1)[O])[C]=O;130.0669:[c][c]c1c([c])c([C])n[c][c]1;144.0798:[c]1[c]c2c([c]n1)c([C])n[c][c]2;154.065:[C]1([C])[C]([C][C][C]1[C][O])O[C]=O;155.0719:[c]1[c]c2c([c]n1)c([C])n[c]c2[C];218.0947:[C]([C])[C]OC(c1[c]nc([C])c([c]n[c])[c]1)=O;246.0917:[C]1([C])[C]([C][C][C]1C(=N[C])[O])OC([c][c]n[c][C])=O;247.097:[C]1([C])[C]([C][C]2C(=[C]N=[C][C]12)C(=O)O[C])OC([c])=O;248.1069:[C]1([C])[C]([C][C][C]1C(=N[C])[O])OC([c][c]n[c][C])=O;249.1082:[C]1([C])[C]([C][C]2C(=[C]N=[C][C]12)C(=O)O[C])OC([c])=O;274.0877:[C]1([C])[C]([C][C]2C(=[C]N=[C][C]12)C(=O)O[C])OC([c][c][n])=O;275.0899:[C]1([C])[C]([C][C]2C(=[C]N=[C][C]12)C(=O)O[C])OC([c][c][n])=O;279.0936:[C]12[C][C]([C][C]1C(=N[C]=C2C(=O)O[C])[O])OC([c][c][n])=O;292.095:[c]1[c]c2c([c]n1)c([C])n[c]c2C(=O)O[C]3[C][C][C]([C]3[C])[C]=[N];293.0999:[C]1([C])[C]([C][C]2C(=[C]N=C([C]12)[O])C(=O)O[C])OC([c][c][n])=O 395.1481207720001 CNP0173635 C21H21N3O5 79.0543:[C6H9-2H]+;121.026:[C6H3NO2]+;130.0669:[C9H7N]+H+;144.0798:[C9H7N2]+H+;154.065:[C8H10O3]+;155.0719:[C10H7N2]+;218.0947:[C12H11N2O2+2H]+H+;246.0917:[C13H15N2O3-H]+;247.097:[C13H12NO4]+H+;248.1069:[C13H15N2O3]+H+;249.1082:[C13H12NO4+2H]+H+;274.0877:[C14H13N2O4]+H+;275.0899:[C14H13N2O4+H]+H+;279.0936:[C13H12N2O5+2H]+H+;292.095:[C17H15N3O2-H]+;293.0999:[C14H15N2O5+H]+H+ UHFFFAOYSA OQNGKOGIIJKTDE 272.9795800433404 79.0543_71.8;121.026_64.0;130.0669_121.8;144.0798_109.3;154.065_234.1;155.0719_109.3;218.0947_118.6;246.0917_999.0;247.097_142.0;248.1069_249.8;249.1082_64.0;274.0877_312.2;275.0899_85.9;279.0936_95.2;292.095_343.4;293.0999_106.1 16 19 840 840_CNP0173635 0.6886110791820201 0.5898986627919276 InChI=1S/C21H21N3O5/c1-21(2)9-16(26)20-15(25)7-12(8-17(20)29-21)28-11-19(27)22-10-18-23-13-5-3-4-6-14(13)24-18/h3-8,25H,9-11H2,1-2H3,(H,22,27)(H,23,24) 1056.0;1686.0;1224.0;1324.0;1324.0;2132.0;665.0;2648.0;865.0;2032.0;1574.0;1168.0;1674.0;1774.0 2 121.026:c1([c]c([c][c][c]1)[O])O[C];130.0669:c([C]N=C([C][O])[O])([n])[n];154.065:C1([C]C([C])([C])O[c]c1[c][O])=O;155.0719:C1([C]C([C])([C])O[c]c1[c][O])=O;218.0947:[c]1[c][c]c2c([c]1)nc([C]N=C([C]O[c])[O])n2;246.0917:c1([c]c([c][c][c]1)[O])O[C]C(=N[C]c2n[c][c]n2)[O];247.097:c1([c][c]c2C([C]C([C])([C])Oc2[c]1)=O)O[C]C(=[N])[O];248.1069:[c]([c])c1c([c])nc([C]N=C([C]O[c][c][c][O])[O])n1;249.1082:c1([c][c]c2C([C]C([C])([C])Oc2[c]1)=O)O[C]C(=[N])[O];274.0877:c1([c]c([c]c([c]1)[O])[O])O[C]C(=N[C]c2nc([c])[c]n2)[O];275.0899:c1([c]c(c2C([C][C]([C])Oc2[c]1)=O)[O])O[C]C(=N[C][c])[O];279.0936:[c]1[c][c]c2c([c]1)nc([C]N=C([C]Oc3[c][c][c][c][c]3)[O])n2;292.095:c1([c]c(c2C([C][C]([C])Oc2[c]1)=O)[O])O[C]C(=N[C][c][n])[O];293.0999:c1([c]c(c2C([C][C]([C])Oc2[c]1)=O)[O])O[C]C(=N[C][c][n])[O] 395.148120772 CNP0348383 C21H21N3O5 121.026:[C7H5O2]+;130.0669:[C4H6N3O2+H]+H+;154.065:[C8H9O3]+H+;155.0719:[C8H9O3+H]+H+;218.0947:[C11H10N3O2+H]+H+;246.0917:[C12H9N3O3+2H]+H+;247.097:[C13H12NO4]+H+;248.1069:[C12H11N3O3+2H]+H+;249.1082:[C13H12NO4+2H]+H+;274.0877:[C13H10N3O4+H]+H+;275.0899:[C14H13NO5]+;279.0936:[C16H11N3O2+H]+H+;292.095:[C14H14N2O5+H]+H+;293.0999:[C14H14N2O5+2H]+H+ UHFFFAOYSA MHLLVHCTZCWSJH 264.5828846806784 121.026_64.0;130.0669_121.8;154.065_234.1;155.0719_109.3;218.0947_118.6;246.0917_999.0;247.097_142.0;248.1069_249.8;249.1082_64.0;274.0877_312.2;275.0899_85.9;279.0936_95.2;292.095_343.4;293.0999_106.1 14 19 840 840_CNP0348383 0.6942878814325564 0.5888549023650814 InChI=1S/C23H22FNO4/c1-13-17-12-16(24)5-6-19(17)29-23(13)22(26)18-9-15-11-21(28-4)20(27-3)10-14(15)7-8-25(18)2/h5-6,9-12H,7-8H2,1-4H3 2284.0;2039.0;1056.0;1772.0;1213.0;958.0;696.0;796.0;1060.0;2120.0;1908.0;1934.0;1684.0;1584.0 2 79.0543:c([C])([c])c([C])[c];105.0692:[c]1[c][c][c]c([c][C])[c]1;121.026:[c]1[c]c(c([c][c]1)O[C])[O];130.0669:[C]1[C]c([c])c([C]=[C]N1[C])[c];163.1103:[C]([C]c1[c][c]c([c][c]1)O[C])[N][C];218.0947:[C][C]c1[c]c(c([c]c1[C]=[C][C]=O)O[C])O[C];246.0917:[c]1[c]c([c]c2c([C])c(C(C(=[C])N([C])[C])=O)oc12)F;247.097:[c]1[c]c([c]c2c([C])c(C(C(=[C])N([C])[C])=O)oc12)F;248.1069:[c]1[c]c([c]c2c([C])c(C([C]N([C])[C][C])=O)oc12)F;249.1082:[c]([c][c]F)c1[c]c([C])c(C(C(=[C])N([C])[C][C])=O)o1;275.0899:[c]1[c][c][c]c2c([C])c(C(C3=[C]c([c])[c][C][C]N3[C])=O)oc12;279.0936:[c]1[c]c([c]c2c([C])c(C([C]=[C]c([c])c([C][C])[c])=O)oc12)F;292.095:[C]1[C]c2[c][c]c([c]c2[C]=C(C(c3c([C])[c][c]o3)=O)N1[C])O[C];293.0999:[C]1[C]c2[c][c]c([c]c2[C]=C(C(c3c([C])[c][c]o3)=O)N1[C])O[C] 395.153286404 CNP0400169 C23H22FNO4 79.0543:[C6H5+H]+H+;105.0692:[C8H6+2H]+H+;121.026:[C7H5O2]+;130.0669:[C9H10N-2H]+;163.1103:[C10H10NO+2H]+H+;218.0947:[C13H13O3]+H+;246.0917:[C14H12FNO2]+H+;247.097:[C14H12FNO2+H]+H+;248.1069:[C14H13FNO2+H]+H+;249.1082:[C14H13FNO2+2H]+H+;275.0899:[C18H15NO2-2H]+;279.0936:[C18H13FO2-H]+;292.095:[C18H15NO3-H]+;293.0999:[C18H15NO3]+ UHFFFAOYSA ZCDOWZFDNZKPPK 264.11473453545943 79.0543_71.8;105.0692_421.5;121.026_64.0;130.0669_121.8;163.1103_78.0;218.0947_118.6;246.0917_999.0;247.097_142.0;248.1069_249.8;249.1082_64.0;275.0899_85.9;279.0936_95.2;292.095_343.4;293.0999_106.1 14 19 840 840_CNP0400169 0.6938087889108353 0.5881818215583446 InChI=1S/C21H21N3O5/c1-23-19(26)16-6-4-5-7-17(16)24-18(25)8-9-21(23,24)20(27)22-13-10-14(28-2)12-15(11-13)29-3/h4-7,10-12H,8-9H2,1-3H3,(H,22,27) 1584.0;2077.0;765.0;915.0;915.0;1058.0;713.0;1201.0;1453.0;1527.0;1115.0;1015.0 2 121.026:[c]1[c]c([c]c([c]1)O[C])[O];154.065:[C]1[C]C([N]C1(C(=[N])[O])[N][C])=O;155.0719:[C]1[C]C([N]C1(C(=[N])[O])[N][C])=O;218.0947:[c]1[c][c]c2c([c]1)[N]C([C])(C(=[N])[O])N([C])C2=O;246.0917:[c]1[c][c]c2c([c]1)N3C([C][C]C3([C][O])N([C])C2=O)=O;247.097:[c]1[c][c]c2c([c]1)N([C]=O)C([C])(C(=[N])[O])N([C])C2=O;248.1069:[C]1[C][C][N][C]1C(=Nc2[c]c([c]c([c]2)O[C])O[C])[O];249.1082:[C]([C][C]=O)[C]C(=Nc1[c]c([c]c([c]1)O[C])O[C])[O];274.0877:[C]1[C]C([N]C1(C(=Nc2[c]c([c]c([c]2)O[C])O[C])[O])[N])=O;275.0899:[C]1[C]C([N]C1(C(=Nc2[c]c([c]c([c]2)O[C])O[C])[O])[N])=O;279.0936:[c]1[c][c]c2c([c]1)N3C([C][C]C3([C]=Nc([c])[c])N([C])C2=O)=O;293.0999:[c]1[c][c][c]c([c]1)N2C([C][C][C]2C(=Nc([c])[c]c([c])O[C])[O])=O 395.148120772 CNP0325196 C21H21N3O5 121.026:[C7H6O2-H]+;154.065:[C6H8N3O2]+;155.0719:[C6H8N3O2]+H+;218.0947:[C11H10N3O2+H]+H+;246.0917:[C13H12N2O3+H]+H+;247.097:[C12H10N3O3+2H]+H+;248.1069:[C13H14N2O3+H]+H+;249.1082:[C13H14NO4]+H+;274.0877:[C13H14N3O4-2H]+;275.0899:[C13H14N3O4-H]+;279.0936:[C16H12N3O2]+H+;293.0999:[C17H15N2O3-2H]+ UHFFFAOYSA JZDPRBYQXIEHKU 263.81284257892105 121.026_64.0;154.065_234.1;155.0719_109.3;218.0947_118.6;246.0917_999.0;247.097_142.0;248.1069_249.8;249.1082_64.0;274.0877_312.2;275.0899_85.9;279.0936_95.2;293.0999_106.1 12 19 840 840_CNP0325196 0.6800510983617721 0.5818875642962176 InChI=1S/C21H21N3O5/c1-28-17-8-5-12(10-18(17)29-2)19(25)22-13-6-7-15-14(11-13)21(27)24-9-3-4-16(24)20(26)23-15/h5-8,10-11,16H,3-4,9H2,1-2H3,(H,22,25)(H,23,26) 808.0;1173.0;1937.0;2077.0;1201.0;1101.0;1201.0;1772.0;1877.0;1977.0;1584.0;1584.0;2342.0 2 121.026:[c]1[c][c][c]c(c1[O])O[C];154.065:[c]1[c]c([c]c(c1[O])O[C])[C][O];155.0719:[c]([c]c(c([c])O[C])O[C])[C][O];163.1103:[C]1[C][C]N([C]1)C(c([c])[c][c][c])=O;218.0947:[C]1[C][C]N([C]1)C(c2[c]c([c][c][c]2)N=[C][O])=O;246.0917:[C]([C])[C]1C(=Nc2[c][c]c([c]c2C([N]1)=O)N=[C][O])[O];247.097:[C]([C])[C]1C(=Nc2[c][c]c([c]c2C([N]1)=O)N=[C][O])[O];248.1069:[C]1[C][C]N2[C]1C(=Nc([c])c([c][c]N=[C][O])C2=O)[O];274.0877:[c]1[c]c([c]c(c1O[C])O[C])C(=N[c][c][c]C([N][C])=O)[O];275.0899:[c]1[c]c([c]c(c1O[C])O[C])C(=N[c][c][c]C([N][C])=O)[O];279.0936:[C]1[C][C]N2[C]1C(=Nc3[c][c]c([c]c3C2=O)N=[C]c([c])[c])[O];292.095:[C]1[C][C]N2[C]1C(=Nc3[c][c]c([c]c3C2=O)N=[C]c([c][c])[c])[O];293.0999:[C]1[C][C]N([C]1[C][O])C(c2[c]c([c][c][c]2)N=C(c([c][c])[c])[O])=O 395.148120772 CNP0257508 C21H21N3O5 121.026:[C7H6O2-H]+;154.065:[C8H7O3+2H]+H+;155.0719:[C8H9O3+H]+H+;163.1103:[C10H10NO+2H]+H+;218.0947:[C12H11N2O2+2H]+H+;246.0917:[C12H10N3O3+H]+H+;247.097:[C12H10N3O3+2H]+H+;248.1069:[C12H11N3O3+2H]+H+;274.0877:[C14H13N2O4]+H+;275.0899:[C14H13N2O4+H]+H+;279.0936:[C16H12N3O2]+H+;292.095:[C17H13N3O2]+H+;293.0999:[C17H15N2O3-2H]+ UHFFFAOYSA LJLWILZHNJYDTJ 260.9897259177407 121.026_64.0;154.065_234.1;155.0719_109.3;163.1103_78.0;218.0947_118.6;246.0917_999.0;247.097_142.0;248.1069_249.8;274.0877_312.2;275.0899_85.9;279.0936_95.2;292.095_343.4;293.0999_106.1 13 19 840 840_CNP0257508 0.676007403280285 0.5792775004787053 InChI=1S/C21H21N3O5/c1-23-10-8-14-11-18-20(29-13-28-18)21(27-2)19(14)17(23)7-4-9-22-15-5-3-6-16(12-15)24(25)26/h3,5-6,11-12,17,22H,8-10,13H2,1-2H3 810.0;405.0;653.0;1058.0;2284.0;1473.0;653.0;958.0;1058.0;1158.0;1684.0;958.0;958.0 2 79.0543:[c]1[c][c][c][c][c]1;121.026:[c]1[c][c]c([c][c]1)N(=O)=O;130.0669:[c]1[c][c][c][c]c1[N][C]C#[C];144.0798:[c]1[c][c][c][c]c1[N][C]C#C[C];154.065:[c]([C])[c]c1c([c]O[C])O[C]O1;163.1103:[C]([C]c1[c][c][c]c([c]1)O[C])[N][C];218.0947:[c]1[c][c]c([c]c1[N][C]C#C[C][N][C])N(=O)=O;246.0917:C(#C[C][N])[C](c1[c][c]c2c(c1O[C])O[C]O2)[N][C];247.097:C(#C[C][N])[C](c1[c][c]c2c(c1O[C])O[C]O2)[N][C];248.1069:C(#C[C][N])[C](c1[c][c]c2c(c1O[C])O[C]O2)[N][C];279.0936:[c]1[c][c]c([c]c1[N][C]C#C[C]2c([c][C][C]N2[C])[c])N(=O)=O;292.095:[c]1[c][c][c][c]c1[N][C]C#C[C]c2[c][c]c3c(c2O[C])O[C]O3;293.0999:[c]1[c][c][c][c]c1[N][C]C#C[C]c2[c][c]c3c(c2O[C])O[C]O3 395.148120772 CNP0067535 C21H21N3O5 79.0543:[C6H4+2H]+H+;121.026:[C6H4NO2-H]+;130.0669:[C9H7N]+H+;144.0798:[C10H8N+H]+H+;154.065:[C8H8O3+H]+H+;163.1103:[C10H11NO+H]+H+;218.0947:[C11H11N3O2]+H+;246.0917:[C13H13N2O3]+H+;247.097:[C13H13N2O3+H]+H+;248.1069:[C13H13N2O3+2H]+H+;279.0936:[C16H14N3O2-H]+;292.095:[C18H14NO3]+;293.0999:[C18H14NO3]+H+ UHFFFAOYSA LCYSYEGHQFTREX 259.8190532961592 79.0543_71.8;121.026_64.0;130.0669_121.8;144.0798_109.3;154.065_234.1;163.1103_78.0;218.0947_118.6;246.0917_999.0;247.097_142.0;248.1069_249.8;279.0936_95.2;292.095_343.4;293.0999_106.1 13 19 840 840_CNP0067535 0.6779164649376572 0.5759942873722882 InChI=1S/C20H26ClNO5/c1-12(23)27-15-7-6-13-16(24-4)14-8-11-26-18(14)22-17(13)20(15,25-5)10-9-19(2,3)21/h8,11,15H,6-7,9-10H2,1-5H3 1921.0;1044.0;1044.0;2284.0;1244.0;1156.0;1921.0;696.0;696.0;796.0;1774.0;696.0;1156.0;2122.0 2 121.026:[c]1[c]c(c([c])O[C])[c]o1;130.0669:C([C])(=O)O[C][C]([C])O[C];144.0798:C([C])(=O)O[C]([C])[C]([C])O[C];154.065:[C]([C][c][c]O[C])[C]OC([C])=O;155.0719:[C]([C])[C]([C]([C])O[C])OC([C])=O;218.0947:[C]([C])[C]([C][C][C]C([C])([C])Cl)OC([C])=O;246.0917:[C]([C]C([C])([C])Cl)C([C]OC([C])=O)([c][n])O[C];247.097:[C]([C]c1c(c2[c][c]oc2n[c]1)O[C])[C]OC([C])=O;248.1069:[C]([C])[C]([C]([C][C]C([C])([C])Cl)O[C])OC([C])=O;249.1082:[C]([C]c1c(c2[c][c]oc2n[c]1)O[C])[C]OC([C])=O;274.0877:[C]1[C]c(c(c2[c][c]o[c]2)O[C])[c][C]([C]1OC([C])=O)O[C];275.0899:[C]1[C]c2c(c3[c][c]oc3nc2[C]([C]1O[C]=O)O[C])O[C];279.0936:[C]([C]C([C])([C])Cl)[C](c1c([C])[c]c2[c][c]oc2n1)O[C];293.0999:[C]([C]C([C])([C])Cl)[C]([c]c([C])c(c1[c][c]o[c]1)O[C])O[C] 395.149950612 CNP0381603 C20H26ClNO5 121.026:[C7H5O2]+;130.0669:[C6H9O3]+H+;144.0798:[C7H11O3]+H+;154.065:[C8H11O3-H]+;155.0719:[C8H13O3-2H]+;218.0947:[C11H17ClO2+H]+H+;246.0917:[C11H17ClNO3]+;247.097:[C13H13NO4]+;248.1069:[C12H21ClO3]+;249.1082:[C13H13NO4+H]+H+;274.0877:[C15H16O5-2H]+;275.0899:[C14H13NO5]+;279.0936:[C15H16ClNO2+H]+H+;293.0999:[C16H20ClO3-2H]+ UHFFFAOYSA VSGKMMCTPAAFHX 258.34645800223893 121.026_64.0;130.0669_121.8;144.0798_109.3;154.065_234.1;155.0719_109.3;218.0947_118.6;246.0917_999.0;247.097_142.0;248.1069_249.8;249.1082_64.0;274.0877_312.2;275.0899_85.9;279.0936_95.2;293.0999_106.1 14 19 840 840_CNP0381603 0.6793397976958844 0.5699127868234056 InChI=1S/C23H22FNO4/c1-13-15-10-14-8-9-23(2,3)29-19(14)12-20(15)28-22(27)16(13)11-21(26)25-18-7-5-4-6-17(18)24/h4-7,10,12H,8-9,11H2,1-3H3,(H,25,26) 989.0;2144.0;708.0;448.0;2020.0;1628.0;1244.0;1421.0;1213.0;1324.0;2648.0;2032.0;1292.0;1392.0 2 79.0543:[c]1[c][c][c][c][c]1;105.0692:[C]([C][c][c][c])[C]([C])[C];121.026:[c]1[c][c]c(c([c]1)N=[C])F;154.065:[c]1[c][c]c(c([c]1)N=C([C])[O])F;155.0719:[c]([c][c]oc=O)OC([C])([C])[C];163.1103:[C]([C]c1[c][c]c([c][c]1)o)[C]([C])[C];218.0947:c1([C])c2[c][c]c([c]c2oc([c]1)=O)O[C]([C])[C];246.0917:[C][C]c1[c]c2c([C])c([C][C][O])c(=O)oc2[c]c1[O];247.097:c1([C])c2[c]c([C])c([c]c2oc(c1[C]C(=[N])[O])=O)[O];274.0877:[c]1[c][c]c(c([c]1)N=C([C]c2c([C])c([c])[c]oc2=O)[O])F;275.0899:[c]([c])c(c([c])F)N=C([C]c1c([C])c([c])c([c])oc1=O)[O];279.0936:[c]([c])[c]N=C([C]c1c([C])c2[c]c([C][C])[c][c]c2oc1=O)[O];292.095:[c]1[c][c][c]c([c]1)N=C([C]c2c([C])c3[c][c][c][c]c3oc2=O)[O];293.0999:[c]1[c][c][c]c([c]1)N=C([C]c2c([C])c3[c][c][c][c]c3oc2=O)[O] 395.153286404 CNP0335808 C23H22FNO4 79.0543:[C6H4+2H]+H+;105.0692:[C8H11-2H]+;121.026:[C7H3FN]+H+;154.065:[C8H7FNO+H]+H+;155.0719:[C8H9O3+H]+H+;163.1103:[C11H12O+2H]+H+;218.0947:[C13H11O3+2H]+H+;246.0917:[C14H12O4+H]+H+;247.097:[C13H10NO4+2H]+H+;274.0877:[C15H11FNO3+H]+H+;275.0899:[C15H11FNO3+2H]+H+;279.0936:[C17H14NO3-H]+;292.095:[C18H12NO3+H]+H+;293.0999:[C18H12NO3+2H]+H+ UHFFFAOYSA YUMQXKIPWHPKLC 255.61876753622744 79.0543_71.8;105.0692_421.5;121.026_64.0;154.065_234.1;155.0719_109.3;163.1103_78.0;218.0947_118.6;246.0917_999.0;247.097_142.0;274.0877_312.2;275.0899_85.9;279.0936_95.2;292.095_343.4;293.0999_106.1 14 19 840 840_CNP0335808 0.6925803025394639 0.552173603662714 InChI=1S/C21H21N3O5/c1-26-15-6-5-12(7-16(15)27-2)10-24-11-22-19-13-8-17(28-3)18(29-4)9-14(13)23-20(19)21(24)25/h5-9,11,23H,10H2,1-4H3 1684.0;2067.0;2342.0;808.0;2077.0;1058.0;405.0;1366.0;1466.0;2242.0 2 121.026:[c]1[c][c][c]c(c1[O])O[C];154.065:[c]([c][c]O[C])[C]n([c][n])c=O;218.0947:c12[c]c(c([c]c1n[c]c2n[c][n])O[C])O[C];246.0917:c12[c]c(c([c]c1nc3c2n[c]nc3=O)O[C])O[C];247.097:c12[c]c(c([c]c1nc(c2[n])c(n[C])=O)O[C])O[C];248.1069:c12[c]c(c([c]c1nc(c2[n])c(n[C])=O)O[C])O[C];249.1082:c([c])([c]c(c([c])O[C])O[C])[C]n([c][n])c([c][n])=O;279.0936:[c][c]c([c])[C]n1[c]nc2c3[c][c]c([c]c3nc2c1=O)O[C];292.095:[c][c]c([c])[C]n1[c]nc2c3[c]c(c([c]c3nc2[c]1)O[C])O[C];293.0999:[c][c]c([c])[C]n([c])c(c1[c]c2[c]c(c([c]c2n1)O[C])O[C])=O 395.148120772 CNP0182600 C21H21N3O5 121.026:[C7H6O2-H]+;154.065:[C7H7N2O2+2H]+H+;218.0947:[C11H10N3O2+H]+H+;246.0917:[C12H10N3O3+H]+H+;247.097:[C12H11N3O3+H]+H+;248.1069:[C12H11N3O3+2H]+H+;249.1082:[C12H13N3O3+H]+H+;279.0936:[C16H11N3O2+H]+H+;292.095:[C17H15N3O2-H]+;293.0999:[C17H15N2O3-2H]+ UHFFFAOYSA PQTBJKIPVGUVHL 247.6623429016623 121.026_64.0;154.065_234.1;218.0947_118.6;246.0917_999.0;247.097_142.0;248.1069_249.8;249.1082_64.0;279.0936_95.2;292.095_343.4;293.0999_106.1 10 19 840 840_CNP0182600 0.6634794298083665 0.552173603662714 InChI=1S/C21H21N3O5/c1-26-13-5-12(6-14(7-13)27-2)10-24-11-22-19-15-8-17(28-3)18(29-4)9-16(15)23-20(19)21(24)25/h5-9,11,23H,10H2,1-4H3 1684.0;2067.0;2342.0;808.0;2077.0;1058.0;405.0;1366.0;1466.0;2242.0 2 121.026:[c]1[c]c([c]c([c]1)O[C])[O];154.065:[c]([c][c]O[C])[C]n([c][n])c=O;218.0947:c12[c]c(c([c]c1n[c]c2n[c][n])O[C])O[C];246.0917:c12[c]c(c([c]c1nc3c2n[c]nc3=O)O[C])O[C];247.097:c12[c]c(c([c]c1nc(c2[n])c(n[C])=O)O[C])O[C];248.1069:c12[c]c(c([c]c1nc(c2[n])c(n[C])=O)O[C])O[C];249.1082:[c]([c]c([c]c([c])O[C])O[C])[C]n([c][n])c([c][n])=O;279.0936:c1([c][c][c]c([c]1)O[C])[C]n2[c]nc3c([c])c([c])nc3c2=O;292.095:c1([c]c([c]c([c]1)O[C])O[C])[C]n2[c]nc3c([c])c([c])nc3[c]2;293.0999:c1([c]c([c]c([c]1)O[C])O[C])[C]n([c])c(c2[c]c([c])c([c])n2)=O 395.148120772 CNP0371668 C21H21N3O5 121.026:[C7H6O2-H]+;154.065:[C7H7N2O2+2H]+H+;218.0947:[C11H10N3O2+H]+H+;246.0917:[C12H10N3O3+H]+H+;247.097:[C12H11N3O3+H]+H+;248.1069:[C12H11N3O3+2H]+H+;249.1082:[C12H13N3O3+H]+H+;279.0936:[C16H11N3O2+H]+H+;292.095:[C17H15N3O2-H]+;293.0999:[C17H15N2O3-2H]+ UHFFFAOYSA HEWHPJHVKRSRQL 247.6623429016623 121.026_64.0;154.065_234.1;218.0947_118.6;246.0917_999.0;247.097_142.0;248.1069_249.8;249.1082_64.0;279.0936_95.2;292.095_343.4;293.0999_106.1 10 19 840 840_CNP0371668 0.6634075013385868 0.5519763046812215 InChI=1S/C21H21N3O5/c1-29-21(26)16-9-12-8-15(24(27)28)5-6-18(12)23-10-13-7-14(20(16)23)11-22-17(13)3-2-4-19(22)25/h2-6,8,13-14,16,20H,7,9-11H2,1H3 1306.0;1403.0;653.0;1539.0;1496.0;753.0;1013.0;1113.0;1213.0;1363.0;1056.0;1156.0 2 79.0543:[c]([c][c])[c][C][C];121.026:[c]1[c]c([c][c][c]1)N(=O)=O;130.0669:[c]1[c][c][c]n2[C][C][C][C]c12;144.0798:[c]1[c][c][c]n2[C][C][C][C]([C])c12;163.1103:[c]1[c][c]c(n2[C][C][C][C]([C])c12)=O;246.0917:[c]1[c][c]c(n2[C][C]3[C][C]([C][N][C]3[C]C(=O)[O])c12)=O;247.097:[c]1[c][c]c(n2[C][C]3[C][C]([C][N][C]3[C]C(=O)[O])c12)=O;248.1069:[c]1[c][c]c(n2[C][C]3[C][C]([C][N][C]3[C]C(=O)[O])c12)=O;249.1082:[c]1[c]c([c]c([C][C]([C][C][C])C(=O)O[C])[c]1)N(=O)=O;274.0877:[c]1[c]c([c]c2[C][C]([C]3[C][C][C][C]N3c12)C(=O)[O])N(=O)=O;275.0899:[c]1[c]c([c]c2[C][C]([C]3[C][C][C][C]N3c12)C(=O)[O])N(=O)=O;292.095:[c]1[c][c]c(n2[C][C]3[C][C]([C]N(c4[c][c]c([c][c]4)N=O)[C]3)c12)=O 395.1481207719999 CNP0394225 C21H21N3O5 79.0543:[C6H6]+H+;121.026:[C6H3NO2]+;130.0669:[C9H9N-H]+;144.0798:[C10H11N-H]+;163.1103:[C10H11NO+H]+H+;246.0917:[C13H13N2O3]+H+;247.097:[C13H13N2O3+H]+H+;248.1069:[C13H13N2O3+2H]+H+;249.1082:[C13H13NO4+H]+H+;274.0877:[C14H13N2O4]+H+;275.0899:[C14H13N2O4+H]+H+;292.095:[C17H15N3O2-H]+ UHFFFAOYSA KHRSDZOKKQCASB 247.5738498486 79.0543_71.8;121.026_64.0;130.0669_121.8;144.0798_109.3;163.1103_78.0;246.0917_999.0;247.097_142.0;248.1069_249.8;249.1082_64.0;274.0877_312.2;275.0899_85.9;292.095_343.4 12 19 840 840_CNP0394225 0.6601589113428538 0.5494979455951792 InChI=1S/C21H21N3O5/c1-22-7-9-23(10-8-22)13-17-18(25)6-5-16-20(26)19(29-21(16)17)12-14-3-2-4-15(11-14)24(27)28/h2-6,11-12,25H,7-10,13H2,1H3 853.0;958.0;915.0;915.0;448.0;1013.0;917.0;808.0;708.0 2 79.0543:[c]1[c][c][c][c][c]1;121.026:[c]1[c][c]c([c][c]1)N(=O)=O;218.0947:[c]1[c]c([C]=O)[c]c([C]N2[C][C][N][C][C]2)c1[O];246.0917:[c]1[c]c2C([C]Oc2c([C]N3[C][C][N][C][C]3)c1[O])=O;247.097:[c]1[c]c([C]=O)c(c([C]N2[C][C]N([C])[C][C]2)c1[O])[O];248.1069:[c]1[c]c([C]=O)c(c([C]N2[C][C]N([C])[C][C]2)c1[O])[O];279.0936:[c]1[c][c][c][c]c1[C]=C2C(c3[c][c]c(c([C][N][C])c3O2)[O])=O;292.095:[c]1[c][c][c][c]c1[C]=C2C(c3[c][c]c(c([C][N][C][C])c3O2)[O])=O;293.0999:[c]1[c][c][c][c]c1[C]=C2C(c3[c][c]c(c([C][N][C][C])c3O2)[O])=O 395.148120772 CNP0059232 C21H21N3O5 79.0543:[C6H4+2H]+H+;121.026:[C6H4NO2-H]+;218.0947:[C12H13N2O2]+H+;246.0917:[C13H13N2O3]+H+;247.097:[C13H16N2O3-H]+;248.1069:[C13H16N2O3]+;279.0936:[C17H12NO3]+H+;292.095:[C18H14NO3]+;293.0999:[C18H14NO3]+H+ UHFFFAOYSA XJIXEXBQQWUYOK 246.46224977621443 79.0543_71.8;121.026_64.0;218.0947_118.6;246.0917_999.0;247.097_142.0;248.1069_249.8;279.0936_95.2;292.095_343.4;293.0999_106.1 9 19 840 840_CNP0059232 0.6875759259232124 0.5494979455951792 InChI=1S/C21H21N3O5/c1-22-8-10-23(11-9-22)13-17-18(25)7-6-16-20(26)19(29-21(16)17)12-14-2-4-15(5-3-14)24(27)28/h2-7,12,25H,8-11,13H2,1H3 853.0;958.0;915.0;915.0;448.0;1013.0;917.0;808.0;708.0 2 79.0543:[c]1[c][c][c][c][c]1;121.026:[c]1[c][c][c][c]c1N(=O)=O;218.0947:[c]1[c]c([C]=O)[c]c([C]N2[C][C][N][C][C]2)c1[O];246.0917:[c]1[c]c2C([C]Oc2c([C]N3[C][C][N][C][C]3)c1[O])=O;247.097:[c]1[c]c([C]=O)c(c([C]N2[C][C]N([C])[C][C]2)c1[O])[O];248.1069:[c]1[c]c([C]=O)c(c([C]N2[C][C]N([C])[C][C]2)c1[O])[O];279.0936:[c]1[c]c([c][c][c]1)[C]=C2C(c3[c][c]c(c([C][N][C])c3O2)[O])=O;292.095:[c]1[c]c([c][c][c]1)[C]=C2C(c3[c][c]c(c([C][N][C][C])c3O2)[O])=O;293.0999:[c]1[c]c([c][c][c]1)[C]=C2C(c3[c][c]c(c([C][N][C][C])c3O2)[O])=O 395.148120772 CNP0284947 C21H21N3O5 79.0543:[C6H4+2H]+H+;121.026:[C6H4NO2-H]+;218.0947:[C12H13N2O2]+H+;246.0917:[C13H13N2O3]+H+;247.097:[C13H16N2O3-H]+;248.1069:[C13H16N2O3]+;279.0936:[C17H12NO3]+H+;292.095:[C18H14NO3]+;293.0999:[C18H14NO3]+H+ UHFFFAOYSA OXLXJQGMNJGIMB 246.46224977621443 79.0543_71.8;121.026_64.0;218.0947_118.6;246.0917_999.0;247.097_142.0;248.1069_249.8;279.0936_95.2;292.095_343.4;293.0999_106.1 9 19 840 840_CNP0284947 0.6899791182660444 0.5313684900421701 InChI=1S/C21H21N3O5/c1-27-16-10-13(11-17(28-2)19(16)29-3)22-20(25)12-6-7-14-15(9-12)23-18-5-4-8-24(18)21(14)26/h6-7,9-11H,4-5,8H2,1-3H3,(H,22,25) 1784.0;1224.0;1324.0;765.0;865.0;1729.0;2385.0;1324.0;1224.0;1877.0;1977.0;1584.0;1584.0;2342.0 2 121.026:[c]([c])c(c([c])O[C])O[C];130.0669:c([c]O[C])([c]O[C])O[C];144.0798:c([c])(c([c]O[C])O[C])O[C];154.065:[c]1[c]c(c(c([c]1)O[C])O[C])[O];155.0719:[c]1[c]c(c(c([c]1)O[C])O[C])[O];218.0947:[C]1[C][C]n2c1nc([c][c]C(=[N])[O])c([c])c2=O;246.0917:[c]1[c]c([c]c([c]1)[n])C(=N[c][c]c([c]O[C])O[C])[O];247.097:c([c])([c])C(=Nc1[c]c(c(c([c]1)O[C])O[C])O[C])[O];249.1082:c([c])([c])C(=Nc1[c]c(c(c([c]1)O[C])O[C])O[C])[O];274.0877:[c]([c][c]n[c])C(=Nc1[c]c(c(c([c]1)O[C])O[C])O[C])[O];275.0899:[c]([c][c]n[c])C(=Nc1[c]c(c(c([c]1)O[C])O[C])O[C])[O];279.0936:[C]1[C][C]n2c1nc3[c]c([c][c]c3c2=O)[C]=N[c][c][c]O[C];292.095:[C]1[C][C]n2c1nc3[c]c([c][c]c3c2=O)[C]=Nc([c])[c][c]O[C];293.0999:[C]1[C][C]n([c]1)c(c2[c][c]c([c][c]2)C(=Nc([c])[c][c]O[C])[O])=O 395.148120772 CNP0396574 C21H21N3O5 121.026:[C7H7O2-2H]+;130.0669:[C6H9O3]+H+;144.0798:[C7H10O3+H]+H+;154.065:[C8H8O3+H]+H+;155.0719:[C8H8O3+2H]+H+;218.0947:[C11H9N3O2+2H]+H+;246.0917:[C13H11N2O3+2H]+H+;247.097:[C13H14NO4-H]+;249.1082:[C13H14NO4]+H+;274.0877:[C14H13N2O4]+H+;275.0899:[C14H13N2O4+H]+H+;279.0936:[C16H12N3O2]+H+;292.095:[C17H13N3O2]+H+;293.0999:[C17H15N2O3-2H]+ UHFFFAOYSA PBNWXUYPKKEWGR 238.33077915174684 121.026_64.0;130.0669_121.8;144.0798_109.3;154.065_234.1;155.0719_109.3;218.0947_118.6;246.0917_999.0;247.097_142.0;249.1082_64.0;274.0877_312.2;275.0899_85.9;279.0936_95.2;292.095_343.4;293.0999_106.1 14 19 840 840_CNP0396574 0.6522373185696093 0.5144417917318597 InChI=1S/C18H25N3O5S/c1-18(2,24)8-6-5-7-11-20-10(9-27-11)12-15(25-3)16(26-4)14(22)13(21-12)17(19)23/h9,22,24H,5-8H2,1-4H3,(H2,19,23) 696.0;696.0;696.0;2410.0;1773.0;1646.0;1546.0;1785.0;1685.0;1585.0;1694.0;1594.0 2 121.026:c([c])(-[c]n[c]C(=[N])[O])[n];130.0669:c([c])(c([c][O])O[C])O[C];154.065:[C]([C][C]c([n])s)[C][C]([C])[C];155.0719:[C]([C][C]c([n])s)[C][C]([C])[C];247.097:[C]([C][C]c1nc([c]s1)-c([c]O[C])[n])[C][C]([C])[C];248.1069:[C]([C][C]c1nc([c]s1)-c([c]O[C])[n])[C][C]([C])[C];249.1082:[C]([C][C]c1nc([c]s1)-c([c]O[C])[n])[C][C]([C])[C];274.0877:[C]([C])[c]nc([c])-c1c(c(c(c(C(=[N])[O])n1)[O])O[C])O[C];275.0899:[C]([C])[c]nc([c])-c1c(c(c(c(C(=[N])[O])n1)[O])O[C])O[C];279.0936:[C][C][C]c1nc([c]s1)-c2c(c(c([c]n2)[O])O[C])O[C];292.095:[C]([C][C]c1nc([c]s1)-c2c(c(c([c]n2)[O])O[C])O[C])[C];293.0999:[C]([C][C]c1nc([c]s1)-c2c(c(c([c]n2)[O])O[C])O[C])[C] 395.1514919 CNP0294351 C18H25N3O5S 121.026:[C5H3N3O]+;130.0669:[C6H7O3+2H]+H+;154.065:[C8H13NS-H]+;155.0719:[C8H13NS]+;247.097:[C13H17N2OS-2H]+;248.1069:[C13H17N2OS-H]+;249.1082:[C13H17N2OS]+;274.0877:[C13H14N3O4-2H]+;275.0899:[C13H14N3O4-H]+;279.0936:[C13H14N2O3S]+H+;292.095:[C14H16N2O3S]+;293.0999:[C14H16N2O3S]+H+ UHFFFAOYSA CLFWTCAKLHHGGO 230.7387723384661 121.026_64.0;130.0669_121.8;154.065_234.1;155.0719_109.3;247.097_142.0;248.1069_249.8;249.1082_64.0;274.0877_312.2;275.0899_85.9;279.0936_95.2;292.095_343.4;293.0999_106.1 12 19 840 840_CNP0294351 0.6358707992900663 0.5085452509041924 InChI=1S/C21H21N3O5/c1-28-17-6-2-3-7-18(17)29-12-19(25)22-13-8-9-15-14(11-13)21(27)24-10-4-5-16(24)20(26)23-15/h2-3,6-9,11,16H,4-5,10,12H2,1H3,(H,22,25)(H,23,26) 920.0;808.0;2037.0;1173.0;1937.0;2077.0;1201.0;1013.0;1113.0;1213.0;1784.0;1013.0;1013.0 2 79.0543:[c]1[c][c][c][c][c]1;121.026:[c]1[c][c]c(c([c]1)O[C])[O];130.0669:c([c])([c]O[C][C][O])O[C];154.065:[c]1[c][c]c(c([c]1)O[C][C][O])[O];155.0719:[c]([c])c(c([c])O[C])O[C][C][O];163.1103:[C]1[C][C]N([C]1)C(c([c])[c][c][c])=O;218.0947:[C]1[C][C]N([C]1)C(c2[c]c([c][c][c]2)N=[C][O])=O;246.0917:[C]1[C][C]N([C]1)C(c2[c]c([c][c][c]2)N=C([C][O])[O])=O;247.097:[C]1[C][C]N([C]1)C(c2[c]c([c][c][c]2)N=C([C][O])[O])=O;248.1069:[C]1[C][C]N([C]1)C(c2[c]c([c][c][c]2)N=C([C][O])[O])=O;249.1082:[C]1[C][C]N2[C]1C(=N[c]c([c][c]N=C([C])[O])C2=O)[O];274.0877:[C]([C])[C]1C(=Nc2[c][c]c([c]c2C([N]1)=O)N=C([C][O])[O])[O];275.0899:[C]([C])[C]1C(=Nc2[c][c]c([c]c2C([N]1)=O)N=C([C][O])[O])[O] 395.148120772 CNP0288496 C21H21N3O5 79.0543:[C6H4+2H]+H+;121.026:[C7H6O2-H]+;130.0669:[C6H7O3+2H]+H+;154.065:[C8H7O3+2H]+H+;155.0719:[C8H9O3+H]+H+;163.1103:[C10H10NO+2H]+H+;218.0947:[C12H11N2O2+2H]+H+;246.0917:[C13H13N2O3]+H+;247.097:[C13H13N2O3+H]+H+;248.1069:[C13H13N2O3+2H]+H+;249.1082:[C12H12N3O3+2H]+H+;274.0877:[C13H12N3O4]+;275.0899:[C13H12N3O4]+H+ UHFFFAOYSA PCXKAVJXECXTOS 228.0940404883587 79.0543_71.8;121.026_64.0;130.0669_121.8;154.065_234.1;155.0719_109.3;163.1103_78.0;218.0947_118.6;246.0917_999.0;247.097_142.0;248.1069_249.8;249.1082_64.0;274.0877_312.2;275.0899_85.9 13 19 840 840_CNP0288496 0.6348911986120547 0.5029495856089559 InChI=1S/C21H21N3O5/c1-28-19-10-14-6-8-23(12-15(14)11-20(19)29-2)21(25)13-22-9-7-16-17(22)4-3-5-18(16)24(26)27/h3-5,7,9-11H,6,8,12-13H2,1-2H3 1834.0;1931.0;1931.0;1056.0;653.0;865.0;1460.0;653.0;753.0;1226.0;1629.0 2 79.0543:[C][C][c]c([c])[C];121.026:[c]1[c]c(c([c][c]1)O[C])[O];130.0669:[c]1[c][c][c]c2[c][c]n([C])c12;163.1103:[C]1[C]c2[c][c]c([c]c2[C][N]1)O[C];218.0947:[c]1[c][c]c(c2[c][c]n([C]C([N][C])=O)c12)N=O;246.0917:[c]1[c][c]c(c2[c][c]n([C]C([N][C][C])=O)c12)N(=O)=O;247.097:[c]1[c][c]c(c2[c][c]n([C]C([N][C][C])=O)c12)N(=O)=O;248.1069:[C]1[C]c2[c]c(c([c]c2[C]N1C([C][n])=O)O[C])O[C];249.1082:[c]1[c][c][c]c2[c][c]n([C]C(N3[C][C][c]c([c])[C]3)=O)c12;279.0936:[c]1[c][c]c(c2[c][c]n([C]C(N3[C][C][c]c([c])[C]3)=O)c12)N=O;292.095:[c]1[c][c]c(c2[c][c]n([C]C(N3[C][C]c([c])c([c])[C]3)=O)c12)N=O 395.148120772 CNP0403666 C21H21N3O5 79.0543:[C6H7]+;121.026:[C7H5O2]+;130.0669:[C9H7N]+H+;163.1103:[C10H10NO+2H]+H+;218.0947:[C11H9N3O2+2H]+H+;246.0917:[C12H11N3O3]+H+;247.097:[C12H11N3O3+H]+H+;248.1069:[C13H16N2O3]+;249.1082:[C16H14N2O-H]+;279.0936:[C16H14N3O2-H]+;292.095:[C17H15N3O2-H]+ UHFFFAOYSA IKRODOIYDZGOGE 225.58425811571504 79.0543_71.8;121.026_64.0;130.0669_121.8;163.1103_78.0;218.0947_118.6;246.0917_999.0;247.097_142.0;248.1069_249.8;249.1082_64.0;279.0936_95.2;292.095_343.4 11 19 840 840_CNP0403666 0.6400810080864725 0.4990928458543304 InChI=1S/C21H21N3O5/c1-28-14-5-7-15(8-6-14)29-12-19(25)22-13-4-9-17-16(11-13)21(27)24-10-2-3-18(24)20(26)23-17/h4-9,11,18H,2-3,10,12H2,1H3,(H,22,25)(H,23,26) 920.0;808.0;1173.0;1937.0;2077.0;1201.0;1013.0;1113.0;1213.0;1784.0;1013.0;1013.0 2 79.0543:[c]1[c][c][c][c][c]1;121.026:[c]1[c]c([c][c]c1O[C])[O];154.065:[c]1[c]c([c][c]c1O[C][C][O])[O];155.0719:[c]([c][c]O[C])c([c])O[C][C][O];163.1103:[C]1[C][C]N([C]1)C(c([c])[c][c][c])=O;218.0947:[C]1[C][C]N([C]1)C(c2[c]c([c][c][c]2)N=[C][O])=O;246.0917:[C]1[C][C]N([C]1)C(c2[c]c([c][c][c]2)N=C([C][O])[O])=O;247.097:[C]1[C][C]N([C]1)C(c2[c]c([c][c][c]2)N=C([C][O])[O])=O;248.1069:[C]1[C][C]N([C]1)C(c2[c]c([c][c][c]2)N=C([C][O])[O])=O;249.1082:[C]1[C][C]N2[C]1C(=N[c]c([c][c]N=C([C])[O])C2=O)[O];274.0877:[C]([C])[C]1C(=Nc2[c][c]c([c]c2C([N]1)=O)N=C([C][O])[O])[O];275.0899:[C]([C])[C]1C(=Nc2[c][c]c([c]c2C([N]1)=O)N=C([C][O])[O])[O] 395.148120772 CNP0400732 C21H21N3O5 79.0543:[C6H4+2H]+H+;121.026:[C7H6O2-H]+;154.065:[C8H7O3+2H]+H+;155.0719:[C8H9O3+H]+H+;163.1103:[C10H10NO+2H]+H+;218.0947:[C12H11N2O2+2H]+H+;246.0917:[C13H13N2O3]+H+;247.097:[C13H13N2O3+H]+H+;248.1069:[C13H13N2O3+2H]+H+;249.1082:[C12H12N3O3+2H]+H+;274.0877:[C13H12N3O4]+;275.0899:[C13H12N3O4]+H+ UHFFFAOYSA DONMJIAYNHECPS 223.85442315573752 79.0543_71.8;121.026_64.0;154.065_234.1;155.0719_109.3;163.1103_78.0;218.0947_118.6;246.0917_999.0;247.097_142.0;248.1069_249.8;249.1082_64.0;274.0877_312.2;275.0899_85.9 12 19 840 840_CNP0400732 0.6295189106776815 0.4980619921669597 InChI=1S/C21H21N3O5/c25-20(9-13-1-4-19-15(7-13)5-6-29-19)22-10-14-8-16(12-22)17-2-3-18(24(27)28)21(26)23(17)11-14/h1-4,7,14,16H,5-6,8-12H2 1570.0;1156.0;1158.0;753.0;955.0;955.0;1001.0;1001.0;1877.0;448.0 2 79.0543:[c][c][c][C]([C])[C];105.0692:[c]1[c]c([c]c([C])[c]1)[C];163.1103:[c]1[c]c2[C]([C][C][C]n2c([c]1)=O)[C];218.0947:[c]1[c]c2[C]3[C][C]([C]N([C]3)[C]=O)[C]n2c([c]1)=O;246.0917:[c]1[c]c2[C]3[C][C]([C]N([C]3)[C]=O)[C]n2c(c1N=O)=O;247.097:[c]1[c]c2[C]3[C][C]([C]N([C]3)[C]=O)[C]n2c(c1N=O)=O;248.1069:[c]([c]c1[C]2[C][C]([C]N([C]2)C([C])=O)[C]n1)[c]N(=O)=O;249.1082:[c]([c]c1[C]2[C][C]([C]N([C]2)C([C])=O)[C]n1)[c]N(=O)=O;274.0877:[c]1[c]c2[C]([C][C][C]n2c(c1N(=O)=O)=O)[C][N]C([C][c])=O;275.0899:[c]1[c]c2[C]3[C][C]([C]N([C]3)C([C])=O)[C]n2c(c1N(=O)=O)=O 395.148120772 CNP0311830 C21H21N3O5 79.0543:[C6H7]+;105.0692:[C8H7+H]+H+;163.1103:[C10H10NO+2H]+H+;218.0947:[C12H12N2O2+H]+H+;246.0917:[C12H12N3O3]+;247.097:[C12H12N3O3]+H+;248.1069:[C12H14N3O3]+;249.1082:[C12H14N3O3]+H+;274.0877:[C13H12N3O4]+;275.0899:[C13H14N3O4-H]+ UHFFFAOYSA SOGJYRSOZJWVRJ 223.3920619749249 79.0543_71.8;105.0692_421.5;163.1103_78.0;218.0947_118.6;246.0917_999.0;247.097_142.0;248.1069_249.8;249.1082_64.0;274.0877_312.2;275.0899_85.9 10 19 840 840_CNP0311830 0.633112528284039 0.4980619921669597 InChI=1S/C21H21N3O5/c25-20(9-13-1-2-15-5-6-29-19(15)8-13)22-10-14-7-16(12-22)17-3-4-18(24(27)28)21(26)23(17)11-14/h1-4,8,14,16H,5-7,9-12H2 1570.0;1156.0;1158.0;753.0;955.0;955.0;1001.0;1001.0;1877.0;448.0 2 79.0543:[c][c][c][C]([C])[C];105.0692:[c]1[c]c([c][c]c1[C])[C];163.1103:[c]1[c]c2[C]([C][C][C]n2c([c]1)=O)[C];218.0947:[c]1[c]c2[C]3[C][C]([C]N([C]3)[C]=O)[C]n2c([c]1)=O;246.0917:[c]1[c]c2[C]3[C][C]([C]N([C]3)[C]=O)[C]n2c(c1N=O)=O;247.097:[c]1[c]c2[C]3[C][C]([C]N([C]3)[C]=O)[C]n2c(c1N=O)=O;248.1069:[c]([c]c1[C]2[C][C]([C]N([C]2)C([C])=O)[C]n1)[c]N(=O)=O;249.1082:[c]([c]c1[C]2[C][C]([C]N([C]2)C([C])=O)[C]n1)[c]N(=O)=O;274.0877:[c]1[c]c2[C]([C][C][C]n2c(c1N(=O)=O)=O)[C][N]C([C][c])=O;275.0899:[c]1[c]c2[C]3[C][C]([C]N([C]3)C([C])=O)[C]n2c(c1N(=O)=O)=O 395.148120772 CNP0411828 C21H21N3O5 79.0543:[C6H7]+;105.0692:[C8H7+H]+H+;163.1103:[C10H10NO+2H]+H+;218.0947:[C12H12N2O2+H]+H+;246.0917:[C12H12N3O3]+;247.097:[C12H12N3O3]+H+;248.1069:[C12H14N3O3]+;249.1082:[C12H14N3O3]+H+;274.0877:[C13H12N3O4]+;275.0899:[C13H14N3O4-H]+ UHFFFAOYSA UADFPAPAKGGQGD 223.3920619749249 79.0543_71.8;105.0692_421.5;163.1103_78.0;218.0947_118.6;246.0917_999.0;247.097_142.0;248.1069_249.8;249.1082_64.0;274.0877_312.2;275.0899_85.9 10 19 840 840_CNP0411828 0.6331604502948724 0.496439375896412 InChI=1S/C18H25N3O5S/c1-25-11-14-5-3-7-21(14)10-17-18(22)16(12-26-17)20-27(23,24)15-6-2-4-13(8-15)9-19/h2,4,6,8,14,16-18,20,22H,3,5,7,10-12H2,1H3 820.0;632.0;372.0;2132.0;958.0;1001.0;1201.0;1729.0;832.0 2 79.0543:[c]1[c][c][c][c][c]1;121.026:[C]([C])[N]S([c])(=O)=O;130.0669:[C]1([C]O[C]([C][N])[C]1[O])[N];144.0798:[C]1([C]O[C]([C][N][C])[C]1[O])[N];155.0719:[C]([C])[N][C][C]1[C]([C]([C]O1)[N])[O];246.0917:[c][c][c]c([c])S([N][C]1[C]O[C]([C])[C]1[O])(=O)=O;274.0877:[C]1[C][C]N([C][C]2[C][C]([C]O2)[N][S](=O)=O)[C]1[C]O[C];279.0936:[C]1[C][C]N([C][C]2[C]([C]([C]O2)[N][S](=O)=O)[O])[C]1[C][O];292.095:[C]1[C][C]N([C][C]2[C]([C]([C]O2)[N][S](=O)=O)[O])[C]1[C]O[C] 395.1514919 CNP0016407 C18H25N3O5S 79.0543:[C6H4+2H]+H+;121.026:[C3H4NO2S+2H]+H+;130.0669:[C5H9N2O2]+H+;144.0798:[C6H11N2O2]+H+;155.0719:[C7H13N2O2-2H]+;246.0917:[C10H13NO4S+2H]+H+;274.0877:[C11H20N2O4S-2H]+;279.0936:[C10H18N2O5S]+H+;292.095:[C11H21N2O5S-H]+ UHFFFAOYSA KFAHAFYICIVTQD 222.6642818990058 79.0543_71.8;121.026_64.0;130.0669_121.8;144.0798_109.3;155.0719_109.3;246.0917_999.0;274.0877_312.2;279.0936_95.2;292.095_343.4 9 19 840 840_CNP0016407 0.6164500195247404 0.4935907259319593 InChI=1S/C21H21N3O5/c1-27-13-5-8-17(18(11-13)28-2)23-20(25)12-29-14-6-7-16-15(10-14)21(26)24-9-3-4-19(24)22-16/h5-8,10-11H,3-4,9,12H2,1-2H3,(H,23,25) 1584.0;765.0;1967.0;1213.0;1366.0;713.0;1158.0;1729.0;1224.0;2077.0;1877.0 2 121.026:[c]1[c]c([c]c([c]1)O[C])[O];144.0798:[C]1[C][C]n2c1nc([c])c([c])[c]2;155.0719:[C]1[C][C]nc1nc2[c][c][c][c][c]2;218.0947:[C]1[C][C]nc1nc2[c][c]c([c][c]2)O[C][C][O];246.0917:[C]1[C][C]n2c1nc3[c][c]c([c]c3c2=O)O[C][C][O];247.097:[C]([C])c1nc2[c][c]c([c]c2c(n1)=O)O[C]C(=[N])[O];248.1069:[C]1[C][C]n2c1nc([c])c([c][c]O[C]C(=[N])[O])c2=O;249.1082:[c]1[c]c([c]c(c1N=C([C]Oc([c])[c])[O])O[C])O[C];274.0877:[c]1[c]c([c]c2c1n[c]nc2=O)O[C]C(=N[c][c]O[C])[O];275.0899:[c]1[c]c([c]c(c1N=C([C]O[c][c][c]c=O)[O])O[C])O[C];279.0936:[C]1[C][C]n2c1nc3[c][c]c([c]c3c2=O)O[C][C]=N[c][c][c] 395.1481207720001 CNP0389905 C21H21N3O5 121.026:[C7H6O2-H]+;144.0798:[C9H8N2]+;155.0719:[C10H9N2-2H]+;218.0947:[C12H12N2O2+H]+H+;246.0917:[C13H12N2O3+H]+H+;247.097:[C12H10N3O3+2H]+H+;248.1069:[C12H11N3O3+2H]+H+;249.1082:[C13H14NO4]+H+;274.0877:[C13H9N3O4+2H]+H+;275.0899:[C14H13NO5]+;279.0936:[C16H12N3O2]+H+ UHFFFAOYSA XJASTPPGVWDGFX 221.386597997379 121.026_64.0;144.0798_109.3;155.0719_109.3;218.0947_118.6;246.0917_999.0;247.097_142.0;248.1069_249.8;249.1082_64.0;274.0877_312.2;275.0899_85.9;279.0936_95.2 11 19 840 840_CNP0389905 0.6302001771774768 0.4920762086152234 InChI=1S/C21H21N3O5/c1-27-15-8-13(9-16(10-15)28-2)22-20(25)12-29-14-5-6-18-17(11-14)21(26)24-7-3-4-19(24)23-18/h5-6,8-11H,3-4,7,12H2,1-2H3,(H,22,25) 1584.0;765.0;1967.0;1213.0;1366.0;713.0;1158.0;1729.0;1224.0;2185.0;1877.0 2 121.026:[c]1[c]c([c]c([c]1)O[C])[O];144.0798:[C]1[C][C]n2c1nc([c])c([c])[c]2;155.0719:[C]1[C][C]nc1nc2[c][c][c][c][c]2;218.0947:[C]1[C][C]nc1nc2[c][c]c([c][c]2)O[C][C][O];246.0917:[C]1[C][C]n2c1nc3[c][c]c([c]c3c2=O)O[C][C][O];247.097:[C]([C])c1nc2[c][c]c([c]c2c(n1)=O)O[C]C(=[N])[O];248.1069:[C]1[C][C]n2c1nc([c])c([c][c]O[C]C(=[N])[O])c2=O;249.1082:c1([c]c([c]c([c]1)O[C])O[C])N=C([C]Oc([c])[c])[O];274.0877:[c]([c][c]O[C]C(=Nc1[c]c([c]c([c]1)O[C])O[C])[O])[c][n];275.0899:c1([c]c([c]c([c]1)O[C])O[C])N=C([C]O[c][c][c]c=O)[O];279.0936:[C]1[C][C]n2c1nc3[c][c]c([c]c3c2=O)O[C][C]=Nc([c])[c] 395.1481207720001 CNP0394214 C21H21N3O5 121.026:[C7H6O2-H]+;144.0798:[C9H8N2]+;155.0719:[C10H9N2-2H]+;218.0947:[C12H12N2O2+H]+H+;246.0917:[C13H12N2O3+H]+H+;247.097:[C12H10N3O3+2H]+H+;248.1069:[C12H11N3O3+2H]+H+;249.1082:[C13H14NO4]+H+;274.0877:[C14H14N2O4]+;275.0899:[C14H13NO5]+;279.0936:[C16H12N3O2]+H+ UHFFFAOYSA JFKJPPCPLGRXGH 220.7073027457772 121.026_64.0;144.0798_109.3;155.0719_109.3;218.0947_118.6;246.0917_999.0;247.097_142.0;248.1069_249.8;249.1082_64.0;274.0877_312.2;275.0899_85.9;279.0936_95.2 11 19 840 840_CNP0394214 0.628737205797619 0.4633337852275742 InChI=1S/C26H21NO3/c28-25-21-12-13-23-22(15-27(16-29-23)20-10-11-20)26(21)30-24(25)14-17-6-8-19(9-7-17)18-4-2-1-3-5-18/h1-9,12-14,20H,10-11,15-16H2 448.0;753.0;1144.0;1224.0;2648.0;1672.0;1324.0;2132.0;2144.0;1324.0;1989.0 2 79.0543:[c]1[c][c][c][c][c]1;105.0692:[c]([c])c([c][c])-c([c])[c];121.026:[c][c]c1C(C(=[C])O[c]1)=O;130.0669:[c]1[c][c][c]c([c]1)-c([c])[c][c];163.1103:[C]1[C][C]1N2[C]c(c([c])O[C]2)[c][c];246.0917:[c]1[c][c][c]c([c]1)-c2[c][c]c([c][c]2)[C]=[C]C(c([c])[c])=O;274.0877:[c]1[c][c][c]c([c]1)-c2[c][c]c([c][c]2)[C]=C3C(c([c][c])[c]O3)=O;275.0899:[c][c]c([c][c])[C]=C1C(c2[c][c][c]c([C][N][C]3[C][C]3)c2O1)=O;279.0936:[c]1[c]c([c][c][c]1)[C]=C2C(c3[c][c]c4c([C][N][C]O4)c3O2)=O;292.095:[c]1[c]c([c][c][c]1)[C]=C2C(c3[c][c]c4c([C]N([C]O4)[C])c3O2)=O;293.0999:[c][c]c([c])[C]=C1C(c2[c][c]c3c([C]N([C]O3)[C]4[C][C]4)c2O1)=O 395.152143532 CNP0085289 C26H21NO3 79.0543:[C6H5+H]+H+;105.0692:[C8H6+2H]+H+;121.026:[C7H3O2+H]+H+;130.0669:[C10H8+H]+H+;163.1103:[C10H10NO+2H]+H+;246.0917:[C18H11O+2H]+H+;274.0877:[C19H12O2+H]+H+;275.0899:[C18H14NO2-H]+;279.0936:[C17H11NO3+H]+H+;292.095:[C18H12NO3+H]+H+;293.0999:[C18H15NO3]+ UHFFFAOYSA MHXXXICWTYEJCZ 207.81567614566737 79.0543_71.8;105.0692_421.5;121.026_64.0;130.0669_121.8;163.1103_78.0;246.0917_999.0;274.0877_312.2;275.0899_85.9;279.0936_95.2;292.095_343.4;293.0999_106.1 11 19 840 840_CNP0085289 0.6368170943847404 0.4586104921422606 InChI=1S/C21H21N3O5/c1-28-13-6-7-14(18(11-13)29-2)19(25)22-12-5-8-16-15(10-12)21(27)24-9-3-4-17(24)20(26)23-16/h5-8,10-11,17H,3-4,9H2,1-2H3,(H,22,25)(H,23,26) 1584.0;808.0;1173.0;1937.0;2077.0;1201.0;1101.0;1201.0;1772.0;1877.0;1977.0 2 121.026:[c]1[c]c([c]c([c]1)O[C])[O];154.065:[c]1[c]c([c]c(c1[C][O])O[C])[O];155.0719:[c]([c]c(c([c])[C][O])O[C])O[C];163.1103:[C]1[C][C]N([C]1)C(c([c])[c][c][c])=O;218.0947:[C]1[C][C]N([C]1)C(c2[c]c([c][c][c]2)N=[C][O])=O;246.0917:[C]([C])[C]1C(=Nc2[c][c]c([c]c2C([N]1)=O)N=[C][O])[O];247.097:[C]([C])[C]1C(=Nc2[c][c]c([c]c2C([N]1)=O)N=[C][O])[O];248.1069:[C]1[C][C]N2[C]1C(=Nc([c])c([c][c]N=[C][O])C2=O)[O];274.0877:[c]1[c]c([c]c(c1C(=N[c][c][c]C([N][C])=O)[O])O[C])O[C];275.0899:[c]1[c]c([c]c(c1C(=N[c][c][c]C([N][C])=O)[O])O[C])O[C];279.0936:[C]1[C][C]N2[C]1C(=Nc3[c][c]c([c]c3C2=O)N=[C][c][c][c])[O] 395.148120772 CNP0302276 C21H21N3O5 121.026:[C7H6O2-H]+;154.065:[C8H7O3+2H]+H+;155.0719:[C8H9O3+H]+H+;163.1103:[C10H10NO+2H]+H+;218.0947:[C12H11N2O2+2H]+H+;246.0917:[C12H10N3O3+H]+H+;247.097:[C12H10N3O3+2H]+H+;248.1069:[C12H11N3O3+2H]+H+;274.0877:[C14H13N2O4]+H+;275.0899:[C14H13N2O4+H]+H+;279.0936:[C16H12N3O2]+H+ UHFFFAOYSA SORMTSCRRRQNPP 205.69717242879187 121.026_64.0;154.065_234.1;155.0719_109.3;163.1103_78.0;218.0947_118.6;246.0917_999.0;247.097_142.0;248.1069_249.8;274.0877_312.2;275.0899_85.9;279.0936_95.2 11 19 840 840_CNP0302276 0.6060268316128294 0.4586104921422606 InChI=1S/C21H21N3O5/c1-28-14-8-12(9-15(11-14)29-2)19(25)22-13-5-6-17-16(10-13)21(27)24-7-3-4-18(24)20(26)23-17/h5-6,8-11,18H,3-4,7H2,1-2H3,(H,22,25)(H,23,26) 1584.0;808.0;1173.0;1937.0;2077.0;1201.0;1101.0;1201.0;1772.0;1877.0;1977.0 2 121.026:[c]1[c]c([c]c([c]1)O[C])[O];154.065:c1([c]c([c]c([c]1)O[C])[O])[C][O];155.0719:[c]([c]c([c][c]O[C])O[C])[C][O];163.1103:[C]1[C][C]N([C]1)C(c([c])[c][c][c])=O;218.0947:[C]1[C][C]N([C]1)C(c2[c]c([c][c][c]2)N=[C][O])=O;246.0917:[C]([C])[C]1C(=Nc2[c][c]c([c]c2C([N]1)=O)N=[C][O])[O];247.097:[C]([C])[C]1C(=Nc2[c][c]c([c]c2C([N]1)=O)N=[C][O])[O];248.1069:[C]1[C][C]N2[C]1C(=Nc([c])c([c][c]N=[C][O])C2=O)[O];274.0877:c1([c]c([c]c([c]1)O[C])O[C])C(=N[c][c][c]C([N][C])=O)[O];275.0899:c1([c]c([c]c([c]1)O[C])O[C])C(=N[c][c][c]C([N][C])=O)[O];279.0936:[C]1[C][C]N2[C]1C(=Nc3[c][c]c([c]c3C2=O)N=[C]c([c])[c])[O] 395.148120772 CNP0401135 C21H21N3O5 121.026:[C7H6O2-H]+;154.065:[C8H7O3+2H]+H+;155.0719:[C8H9O3+H]+H+;163.1103:[C10H10NO+2H]+H+;218.0947:[C12H11N2O2+2H]+H+;246.0917:[C12H10N3O3+H]+H+;247.097:[C12H10N3O3+2H]+H+;248.1069:[C12H11N3O3+2H]+H+;274.0877:[C14H13N2O4]+H+;275.0899:[C14H13N2O4+H]+H+;279.0936:[C16H12N3O2]+H+ UHFFFAOYSA RDWNBVVFPBPCKR 205.69717242879187 121.026_64.0;154.065_234.1;155.0719_109.3;163.1103_78.0;218.0947_118.6;246.0917_999.0;247.097_142.0;248.1069_249.8;274.0877_312.2;275.0899_85.9;279.0936_95.2 11 19 840 840_CNP0401135 0.6062518762134069 0.4561055152947445 InChI=1S/C21H21N3O5/c1-27-13-6-8-18(28-2)17(11-13)23-20(25)12-29-14-5-7-16-15(10-14)21(26)24-9-3-4-19(24)22-16/h5-8,10-11H,3-4,9,12H2,1-2H3,(H,23,25) 765.0;1967.0;1213.0;1366.0;713.0;1158.0;1729.0;1224.0;2077.0;1877.0 2 121.026:[c]1[c]c([c][c]c1O[C])[O];144.0798:[C]1[C][C]n2c1nc([c])c([c])[c]2;155.0719:[C]1[C][C]nc1nc2[c][c][c][c][c]2;218.0947:[C]1[C][C]nc1nc2[c][c]c([c][c]2)O[C][C][O];246.0917:[C]1[C][C]n2c1nc3[c][c]c([c]c3c2=O)O[C][C][O];247.097:[C]([C])c1nc2[c][c]c([c]c2c(n1)=O)O[C]C(=[N])[O];248.1069:[C]1[C][C]n2c1nc([c])c([c][c]O[C]C(=[N])[O])c2=O;249.1082:[c]1[c]c([c]c(c1O[C])N=C([C]Oc([c])[c])[O])O[C];274.0877:[c]1[c]c([c]c2c1n[c]nc2=O)O[C]C(=N[c][c]O[C])[O];275.0899:[c]1[c]c([c]c(c1O[C])N=C([C]O[c][c][c]c=O)[O])O[C] 395.1481207720001 CNP0394313 C21H21N3O5 121.026:[C7H6O2-H]+;144.0798:[C9H8N2]+;155.0719:[C10H9N2-2H]+;218.0947:[C12H12N2O2+H]+H+;246.0917:[C13H12N2O3+H]+H+;247.097:[C12H10N3O3+2H]+H+;248.1069:[C12H11N3O3+2H]+H+;249.1082:[C13H14NO4]+H+;274.0877:[C13H9N3O4+2H]+H+;275.0899:[C14H13NO5]+ UHFFFAOYSA XZEWHXRFGYIGRC 204.5736336887017 121.026_64.0;144.0798_109.3;155.0719_109.3;218.0947_118.6;246.0917_999.0;247.097_142.0;248.1069_249.8;249.1082_64.0;274.0877_312.2;275.0899_85.9 10 19 840 840_CNP0394313 0.6079272580378724 0.4404155011848001 InChI=1S/C19H25NO8/c1-10-17(14(21)6-7-27-10)28-19(23)12-8-15(25-4)16(26-5)9-13(12)20-18(22)11(2)24-3/h8-10,14,17,21H,2,6-7H2,1,3-5H3,(H,20,22) 753.0;796.0;696.0;460.0;908.0;1584.0;1684.0;720.0;820.0;865.0 2 130.0669:[C]1[C][C]([C]([C]([C])O1)[O])[O];144.0798:[C]1[C][C][C]([C]([C])O1)O[C]=O;154.065:[C]1[C][C][C]([C]([C])O1)OC([c])=O;155.0719:[C]1[C][C][C]([C]([C])O1)OC([c])=O;247.097:C(=[C])([C]=Nc1[c]c(c([c]c1[C]=O)O[C])O[C])O[C];249.1082:C(=[C])([C]=Nc1[c]c(c([c]c1[C]=O)O[C])O[C])O[C];275.0899:[C]1[C][C][C]([C]([C])O1)OC(c2[c]c(c([c][c]2)O[C])O[C])=O;279.0936:[C]1[C][C]([C]([C]O1)OC(c2[c]c(c([c][c]2)O[C])O[C])=O)[O];292.095:C(=[C])(C(=Nc1[c]c(c([c]c1C(=O)O[C])O[C])O[C])[O])O[C];293.0999:C(=[C])(C(=Nc1[c]c(c([c]c1C(=O)O[C])O[C])O[C])[O])O[C] 395.15801676 CNP0337394 C19H25NO8 130.0669:[C6H11O3-H]+;144.0798:[C7H9O3+2H]+H+;154.065:[C8H9O3]+H+;155.0719:[C8H9O3+H]+H+;247.097:[C13H13NO4]+;249.1082:[C13H13NO4+H]+H+;275.0899:[C15H17O5-2H]+;279.0936:[C14H16O6-H]+;292.095:[C14H15NO6-H]+;293.0999:[C14H15NO6]+ UHFFFAOYSA UEWALUCYMCDVGT 197.53630769402676 130.0669_121.8;144.0798_109.3;154.065_234.1;155.0719_109.3;247.097_142.0;249.1082_64.0;275.0899_85.9;279.0936_95.2;292.095_343.4;293.0999_106.1 10 19 840 840_CNP0337394 0.5976340358282586 0.4404155011848001 InChI=1S/C19H25NO8/c1-10-17(21)14(6-7-27-10)28-19(23)12-8-15(25-4)16(26-5)9-13(12)20-18(22)11(2)24-3/h8-10,14,17,21H,2,6-7H2,1,3-5H3,(H,20,22) 753.0;796.0;696.0;460.0;908.0;1584.0;1684.0;720.0;820.0;865.0 2 130.0669:[C]1[C][C]([C]([C]([C])O1)[O])[O];144.0798:[C]1[C][C]([C][C]([C])O1)O[C]=O;154.065:[C]1[C][C]([C][C]([C])O1)OC([c])=O;155.0719:[C]1[C][C]([C][C]([C])O1)OC([c])=O;247.097:C(=[C])([C]=Nc1[c]c(c([c]c1[C]=O)O[C])O[C])O[C];249.1082:C(=[C])([C]=Nc1[c]c(c([c]c1[C]=O)O[C])O[C])O[C];275.0899:[C]1[C][C]([C][C]([C])O1)OC(c2[c]c(c([c][c]2)O[C])O[C])=O;279.0936:[C]1[C][C]([C]([C]O1)[O])OC(c2[c]c(c([c][c]2)O[C])O[C])=O;292.095:C(=[C])(C(=Nc1[c]c(c([c]c1C(=O)O[C])O[C])O[C])[O])O[C];293.0999:C(=[C])(C(=Nc1[c]c(c([c]c1C(=O)O[C])O[C])O[C])[O])O[C] 395.15801676 CNP0341652 C19H25NO8 130.0669:[C6H11O3-H]+;144.0798:[C7H9O3+2H]+H+;154.065:[C8H9O3]+H+;155.0719:[C8H9O3+H]+H+;247.097:[C13H13NO4]+;249.1082:[C13H13NO4+H]+H+;275.0899:[C15H17O5-2H]+;279.0936:[C14H16O6-H]+;292.095:[C14H15NO6-H]+;293.0999:[C14H15NO6]+ UHFFFAOYSA GJXSLDGDKVRCTE 197.53630769402676 130.0669_121.8;144.0798_109.3;154.065_234.1;155.0719_109.3;247.097_142.0;249.1082_64.0;275.0899_85.9;279.0936_95.2;292.095_343.4;293.0999_106.1 10 19 840 840_CNP0341652 0.5974052298733843 0.4305776865549079 InChI=1S/C21H21N3O5/c1-28-16-6-3-7-17(29-2)18(16)20(26)22-12-8-9-14-13(11-12)21(27)24-10-4-5-15(24)19(25)23-14/h3,6-9,11,15H,4-5,10H2,1-2H3,(H,22,26)(H,23,25) 808.0;2037.0;1173.0;1937.0;2077.0;1201.0;1101.0;1201.0;1772.0;1877.0;1977.0 2 121.026:[c]1[c][c]c([c]c1[O])O[C];130.0669:c([c]O[C])([c]O[C])[C][O];154.065:[c]1[c][c]c(c(c1[O])[C][O])O[C];155.0719:c([c])(c(c([c])O[C])[C][O])O[C];163.1103:[C]1[C][C]N([C]1)C(c([c])[c][c][c])=O;218.0947:[C]1[C][C]N([C]1)C(c2[c]c([c][c][c]2)N=[C][O])=O;246.0917:[C]([C])[C]1C(=Nc2[c][c]c([c]c2C([N]1)=O)N=[C][O])[O];247.097:[C]([C])[C]1C(=Nc2[c][c]c([c]c2C([N]1)=O)N=[C][O])[O];248.1069:[C]1[C][C]N2[C]1C(=Nc([c])c([c][c]N=[C][O])C2=O)[O];274.0877:[c]1[c][c]c(c(c1O[C])C(=N[c][c][c]C([N][C])=O)[O])O[C];275.0899:[c]1[c][c]c(c(c1O[C])C(=N[c][c][c]C([N][C])=O)[O])O[C] 395.148120772 CNP0401004 C21H21N3O5 121.026:[C7H6O2-H]+;130.0669:[C6H7O3+2H]+H+;154.065:[C8H7O3+2H]+H+;155.0719:[C8H9O3+H]+H+;163.1103:[C10H10NO+2H]+H+;218.0947:[C12H11N2O2+2H]+H+;246.0917:[C12H10N3O3+H]+H+;247.097:[C12H10N3O3+2H]+H+;248.1069:[C12H11N3O3+2H]+H+;274.0877:[C14H13N2O4]+H+;275.0899:[C14H13N2O4+H]+H+ UHFFFAOYSA TTYMAVKVNYSUIP 193.1238254527358 121.026_64.0;130.0669_121.8;154.065_234.1;155.0719_109.3;163.1103_78.0;218.0947_118.6;246.0917_999.0;247.097_142.0;248.1069_249.8;274.0877_312.2;275.0899_85.9 11 19 840 840_CNP0401004 0.59017643724333 0.4178630123925441 InChI=1S/C18H25N3O5S/c1-25-16-2-4-17(5-3-16)27(23,24)19-8-9-20-15(12-19)13-21(18(20)22)14-6-10-26-11-7-14/h2-5,14-15H,6-13H2,1H3 832.0;1232.0;925.0;1349.0;1349.0;1068.0;1168.0;925.0;925.0 2 79.0543:[c]1[c][c][c][c][c]1;121.026:[C][C]N([C])[S](=O)=O;154.065:[C]([C][C]N1[C][C][N]C1=O)O[C];155.0719:[C]([C][C]N1[C][C][N]C1=O)O[C];246.0917:[C]1[C]N([C][C]2[C]N([C]([C])[C])C(N12)=O)[S](=O)=O;247.097:[C]1[C]N([C][C]2[C]N([C]([C])[C])C(N12)=O)[S](=O)=O;274.0877:[C]1[C][C]([C][C]O1)N2[C][C]([C][N][S](=O)=O)N([C])C2=O;275.0899:[C]1[C][C]([C][C]O1)N2[C][C]([C][N][S](=O)=O)N([C])C2=O;279.0936:[c]1[c]c([c][c]c1S(N2[C][C]N([C]([C]2)[C])[C]=O)=O)O[C] 395.1514919 CNP0015148 C18H25N3O5S 79.0543:[C6H4+2H]+H+;121.026:[C3H6NO2S]+H+;154.065:[C7H10N2O2]+;155.0719:[C7H10N2O2]+H+;246.0917:[C9H14N3O3S+H]+H+;247.097:[C9H14N3O3S+2H]+H+;274.0877:[C10H16N3O4S]+;275.0899:[C10H16N3O4S]+H+;279.0936:[C13H16N2O3S-H]+ UHFFFAOYSA MGFGWJPYAZZIGU 187.4210066808958 79.0543_71.8;121.026_64.0;154.065_234.1;155.0719_109.3;246.0917_999.0;247.097_142.0;274.0877_312.2;275.0899_85.9;279.0936_95.2 9 19 840 840_CNP0015148 0.5707905569883426 0.410751522430496 InChI=1S/C18H25N3O5S/c1-21-8-7-19-16(21)10-20-15-9-12(17(22)18(15)23)11-26-13-3-5-14(6-4-13)27(2,24)25/h3-8,12,15,17-18,20,22-23H,9-11H2,1-2H3 832.0;1201.0;665.0;1629.0;1629.0;1529.0;1156.0;2650.0;1729.0;1629.0;796.0;1529.0;2022.0;2122.0 2 79.0543:[c]1[c][c][c][c][c]1;105.0692:[C]([C])([C]([C][O])[O])[N];130.0669:[C]1([C][C][C]([C]1[O])[O])[C][O];144.0798:[C]1([C][C][C]([C]1[O])[O])[C]O[c];154.065:[C]1([C][C][C]([C]1[O])[O])[C]O[c][c];155.0719:[C]1([C][C][C]([C]1[O])[O])[C]O[c][c];163.1103:[c]1[c]nc([C][N][C][C][C][C])n1[C];247.097:[c][c]n[c][C][N][C]1[C][C]([C]Oc([c])[c])[C]([C]1[O])[O];248.1069:[c]1[c]nc([C][N][C]2[C][C]([C]O[c][c])[C]([C]2[O])[O])n1;249.1082:[c]1[c]nc([C][N][C]2[C][C]([C]O[c][c])[C]([C]2[O])[O])n1;274.0877:[c]1[c]c([c][c]c1S([C])(=O)=O)O[C][C]([C])[C]([C][O])[O];275.0899:[c]([c][c]O[C][C]1[C][C]([C]([C]1[O])[O])[N])[c]S([C])(=O)=O;279.0936:[c]1[c]c([c][c]c1S([C])(=O)=O)O[C][C][C][C][N][C][c][n];293.0999:[c]1[c]c([c][c]c1S([C])(=O)=O)O[C][C][C][C][N][C][c]n[C] 395.1514919 CNP0007465 C18H25N3O5S 79.0543:[C6H4+2H]+H+;105.0692:[C4H8NO2+2H]+H+;130.0669:[C6H10O3]+;144.0798:[C7H10O3+H]+H+;154.065:[C8H11O3-H]+;155.0719:[C8H11O3]+;163.1103:[C9H14N3-H]+;247.097:[C13H17N2O3-2H]+;248.1069:[C12H16N3O3-2H]+;249.1082:[C12H16N3O3-H]+;274.0877:[C12H16O5S+H]+H+;275.0899:[C11H16NO5S]+H+;279.0936:[C13H16N2O3S-H]+;293.0999:[C14H19N2O3S-2H]+ UHFFFAOYSA DSXOENKFJKOSNJ 184.2313426805893 79.0543_71.8;105.0692_421.5;130.0669_121.8;144.0798_109.3;154.065_234.1;155.0719_109.3;163.1103_78.0;247.097_142.0;248.1069_249.8;249.1082_64.0;274.0877_312.2;275.0899_85.9;279.0936_95.2;293.0999_106.1 14 19 840 840_CNP0007465 0.5690873570750509 0.3776617468433129 InChI=1S/C19H25NO8/c1-9(2)5-10-3-4-12-11(6-10)15(13(7-21)20-12)27-18(25)16-14(23)17(24)19(26,8-22)28-16/h3-4,6,9,14,16-17,20-24,26H,5,7-8H2,1-2H3 1672.0;1044.0;1044.0;2549.0;1784.0;1773.0;1785.0;1056.0;1256.0;2144.0;1156.0 2 79.0543:[c][c][c][C][C][C];105.0692:[C]([C])([C])[C][c][c][c][c];121.026:c1([c])[c]c(c([C][O])n1)[O];130.0669:[c]1[c]c([C][C][C])[c][c]c1[n];163.1103:[c]1[c]c([C][C]([C])[C])[c]c([c]1)[c][O];247.097:[c]1[c]c([C])[c]c2c1nc([C][O])c2OC([C][C][O])=O;249.1082:[c]1[c]c([C])[c]c2c1nc([C][O])c2OC([C][C][O])=O;274.0877:[c]1[c]c(c([C][O])n1)OC([C][C]([C]([C]([C][O])[O])[O])[O])=O;275.0899:[c]1[c]c([C])[c]c2c1nc([C][O])c2OC([C][C]([C][O])[O])=O;292.095:[c]1[c]c([C])[c]c2c1nc([C][O])c2OC([C]O[C]([C][O])[O])=O;293.0999:[c]1[c]c([C])[c]c2c1nc([C][O])c2OC([C]O[C]([C][O])[O])=O 395.1580167599999 CNP0093753 C19H25NO8 79.0543:[C6H8-H]+;105.0692:[C8H10-H]+;121.026:[C6H5NO2-2H]+;130.0669:[C9H10N-2H]+;163.1103:[C11H12O+2H]+H+;247.097:[C13H12NO4]+H+;249.1082:[C13H12NO4+2H]+H+;274.0877:[C11H13NO7+2H]+H+;275.0899:[C14H14NO5-H]+;292.095:[C14H14NO6]+;293.0999:[C14H14NO6]+H+ UHFFFAOYSA PQWSOXRCLKWMFW 169.38983034886644 79.0543_71.8;105.0692_421.5;121.026_64.0;130.0669_121.8;163.1103_78.0;247.097_142.0;249.1082_64.0;274.0877_312.2;275.0899_85.9;292.095_343.4;293.0999_106.1 11 19 840 840_CNP0093753 0.5664214915051828 0.3592019527202472 InChI=1S/C21H22ClN5O/c22-19-5-6-20(25-24-19)26-10-7-14(8-11-26)21(28)27-12-9-16-15-3-1-2-4-17(15)23-18(16)13-27/h1-6,14,23H,7-13H2 2141.0;1729.0;2141.0;653.0;653.0;1731.0;1158.0;786.0;2651.0;2551.0;796.0;2021.0;2185.0 2 79.0543:[c]([c])[c][c][C][C];84.959:Cl[c]nn[c];105.0692:[c]([c][c][c][c][C][C])[c];130.0669:[c]1[c][c]c2[c]c([C])nc2[c]1;144.0798:[c]1[c][c]c2c([C])c([C])nc2[c]1;154.065:[c]1[c][c]c(c2[C][C][N][C][c]2)[c][c]1;155.0719:[c]1[c][c]c2c([C])c([C][N])nc2[c]1;163.1103:[c]1[c][c]nnc1N2[C][C][C][C][C]2;274.0877:[c]([c][c]Cl)[c]N1[C][C][C]([C][C]1)C(N2[C][C][c][c][C]2)=O;275.0899:[c]([c][c]Cl)[c]N1[C][C][C]([C][C]1)C(N2[C][C][c][c][C]2)=O;279.0936:[c]1[c]c(Cl)nnc1N2[C][C][C]([C][C]2)C(N([C][C])[C])=O;292.095:[c]1[c]c(Cl)nnc1N([C])[C][C][C]C(N2[C][C][c][c][C]2)=O;293.0999:[c]1[c]c(Cl)nnc1N2[C][C][C]([C][C]2)C(N([C])[C][c][n])=O 395.151288004 CNP0408772 C21H22ClN5O 79.0543:[C6H6]+H+;84.959:[C2ClN2-2H]+;105.0692:[C8H8]+H+;130.0669:[C9H7N]+H+;144.0798:[C10H9N]+H+;154.065:[C11H10N-2H]+;155.0719:[C10H9N2-2H]+;163.1103:[C9H11N3+H]+H+;274.0877:[C15H17ClN2O-2H]+;275.0899:[C15H17ClN2O-H]+;279.0936:[C13H17ClN4O-H]+;292.095:[C14H15ClN4O+H]+H+;293.0999:[C13H16ClN5O]+ UHFFFAOYSA NQFKQNXVLSKPRG 161.11019540855992 79.0543_71.8;84.959_82.7;105.0692_421.5;130.0669_121.8;144.0798_109.3;154.065_234.1;155.0719_109.3;163.1103_78.0;274.0877_312.2;275.0899_85.9;279.0936_95.2;292.095_343.4;293.0999_106.1 13 19 840 840_CNP0408772 0.5482130924261077 0.3588101383369599 InChI=1S/C15H21N7O6/c1-8(16)13(25)21-11(4-2-9(23)6-19-17)14(26)22-12(15(27)28)5-3-10(24)7-20-18/h6-8,11-12H,2-5,16H2,1H3,(H,21,25)(H,22,26)(H,27,28) 808.0;765.0;808.0;961.0;653.0;610.0;710.0;1161.0 2 130.0669:[C]([C])(C(=N[C][C][O])[O])[N];144.0798:[C]([C])(C(=N[C]C(=[N])[O])[O])[N];154.065:[C]([C]C([C]=[N+]=[N-])=O)[C]C(=[N])[O];155.0719:[C]([C]C([C]=[N+]=[N-])=O)[C]C(=[N])[O];275.0899:[C]([C]C([C]=[N+]=[N-])=O)[C](C(=N[C][C][C]C([C]=[N+]=[N-])=O)[O])[N];279.0936:[C]([C]C([C]=[N+]=[N-])=O)[C](C(=O)[O])N=C([C]N=[C][C]([C])[N])[O];292.095:[C]([C]C([C]=[N+]=[N-])=O)[C][C]=N[C]([C][C]C([C]=[N+]=[N-])=O)C(=O)[O];293.0999:[C]([C]C([C]=[N+]=[N-])=O)[C](C(=O)[O])N=C([C]([C])N=[C][C]([C])[N])[O] 395.155331392 CNP0233601 C15H21N7O6 130.0669:[C5H9N2O2]+H+;144.0798:[C5H9N3O2]+H+;154.065:[C6H7N3O2]+H+;155.0719:[C6H7N3O2+H]+H+;275.0899:[C11H13N6O3-2H]+;279.0936:[C11H14N5O4-H]+;292.095:[C12H12N5O4+H]+H+;293.0999:[C12H16N5O4-H]+ UHFFFAOYSA OWSKEUBOCMEJMI 160.93445780085136 130.0669_121.8;144.0798_109.3;154.065_234.1;155.0719_109.3;275.0899_85.9;279.0936_95.2;292.095_343.4;293.0999_106.1 8 19 840 840_CNP0233601 0.5323837049688149 0.3241092402777377 InChI=1S/C21H21N3O5/c1-24-10-9-22-20(24)18(25)13-5-7-15(8-6-13)23-21(26)14-11-16(27-2)19(29-4)17(12-14)28-3/h5-12H,1-4H3,(H,23,26) 853.0;1684.0;2067.0;2650.0;1784.0;1224.0;1324.0;808.0;908.0;1772.0;1324.0;1224.0 2 79.0543:[c]1[c][c][c][c][c]1;121.026:[c]([c])c(c([c])O[C])O[C];130.0669:c([c]O[C])([c]O[C])O[C];144.0798:c([c])(c([c]O[C])O[C])O[C];154.065:[c]1[c]c(c(c([c]1)O[C])O[C])[O];155.0719:[c]1[c]c(c(c([c]1)O[C])O[C])[O];218.0947:[c]([c][c]C(c1n[c][c]n1[C])=O)c([c])[N][C]=O;247.097:c1([c]c(c(c([c]1)O[C])O[C])O[C])C([N]c([c])[c])=O;249.1082:c1([c]c(c(c([c]1)O[C])O[C])O[C])C([N]c([c])[c])=O;279.0936:[c]1[c]c([c][c]c1[N]C(c([c])[c][c])=O)C(c2n[c][c]n2[C])=O;292.095:[c]1[c]c([c][c]c1[N]C(c([c])[c][c]O[C])=O)[C]c2n[c][c]n2[C];293.0999:[c]1[c]c([c][c]c1[N]C(c([c])[c][c]O[C])=O)C([c]n([C])[c][c])=O 395.148120772 CNP0010198 C21H21N3O5 79.0543:[C6H4+2H]+H+;121.026:[C7H7O2-2H]+;130.0669:[C6H9O3]+H+;144.0798:[C7H10O3+H]+H+;154.065:[C8H8O3+H]+H+;155.0719:[C8H8O3+2H]+H+;218.0947:[C11H9N3O2+2H]+H+;247.097:[C13H14NO4-H]+;249.1082:[C13H14NO4]+H+;279.0936:[C16H11N3O2+H]+H+;292.095:[C17H15N3O2-H]+;293.0999:[C17H15N2O3-2H]+ UHFFFAOYSA PKNRUVGZMHRLOP 145.37032062165312 79.0543_71.8;121.026_64.0;130.0669_121.8;144.0798_109.3;154.065_234.1;155.0719_109.3;218.0947_118.6;247.097_142.0;249.1082_64.0;279.0936_95.2;292.095_343.4;293.0999_106.1 12 19 840 840_CNP0010198 0.5336750423631901 0.2962125778742032 InChI=1S/C18H25N3O5S/c1-9(2)6-12(16(19)24)21-17(25)10-7-11(15(23)13(22)8-10)20-18(26)14-4-3-5-27-14/h3-5,7,9,11-13,15,22-23H,6,8H2,1-2H3,(H2,19,24)(H,20,26)(H,21,25) 1633.0;1633.0;1690.0;1533.0;1201.0;1409.0;796.0;1044.0;1144.0;1244.0 2 84.959:C([c]s)([N])=O;105.0692:[C]([C])([C]([C][N])[O])[O];130.0669:C(=[C])([C][C]([C][O])[O])[C][O];144.0798:[C]([C])[C][C](C(=[N])[O])N=[C][O];154.065:C(=[C])([C])C(=N[C]([C])C(=[N])[O])[O];155.0719:C(=[C])([C])C(=N[C]([C])C(=[N])[O])[O];275.0899:[c]1[c][c]sc1C([N][C][C]=[C]C(=N[C][C][C]([C])[C])[O])=O;279.0936:C1(=[C][C]([C]([C]([C]1)[O])[O])[N]C([c][c])=O)C(=N[C]C(=[N])[O])[O];292.095:[c]([c])[c]C([N][C]1[C]=C([C][C]([C]1[O])[O])C(=N[C]C(=[N])[O])[O])=O;293.0999:[c]([c])[c]C([N][C]1[C]=C([C][C]([C]1[O])[O])C(=N[C]C(=[N])[O])[O])=O 395.1514919 CNP0096545 C18H25N3O5S 84.959:[C2HNOS-2H]+;105.0692:[C4H8NO2+2H]+H+;130.0669:[C6H8O3+H]+H+;144.0798:[C6H10N2O2+H]+H+;154.065:[C7H9N2O2]+H+;155.0719:[C7H9N2O2+H]+H+;275.0899:[C14H17N2O2S-2H]+;279.0936:[C12H14N3O5-H]+;292.095:[C13H15N3O5-H]+;293.0999:[C13H15N3O5]+ UHFFFAOYSA KWOAKZCRBKPMQS 132.85803694100056 84.959_82.7;105.0692_421.5;130.0669_121.8;144.0798_109.3;154.065_234.1;155.0719_109.3;275.0899_85.9;279.0936_95.2;292.095_343.4;293.0999_106.1 10 19 840 840_CNP0096545 0.5044000133259899 0.2946664706092866 InChI=1S/C23H23ClFN3/c1-15-23(16(2)28(27-15)22-10-7-20(25)8-11-22)18-6-9-21(13-18)26-14-17-4-3-5-19(24)12-17/h3-12,18,21,26H,13-14H2,1-2H3 886.0;1530.0;1369.0;1234.0;1034.0;1225.0;1569.0;1917.0;2181.0 2 79.0543:[c]1[c][c][c][c][c]1;105.0692:[C]1=[C][C]([C][C]1)[c][c][C];121.026:[c]1[c]c([c][c]c1-n[c])F;130.0669:[c]1[c][c][c][c]c1[C][N][C][C];144.0798:[c]1[c][c][c][c]c1[C][N][C][C]=[C];246.0917:[c]1[c][c]c([c]c1[C][N][C]2[C]=[C][C]([C]2)[c][c][C])Cl;247.097:[c]1[c][c]c([c]c1[C][N][C]2[C]=[C][C]([C]2)[c][c][n])Cl;248.1069:[c]1[c][c]c([c]c1[C][N][C][C]=[C][C][c]c([C])[n])Cl;249.1082:[c]1[c][c]c([c]c1[C][N][C]([C])[C][C][c]c([C])[n])Cl 395.156453636 CNP0013228 C23H23ClFN3 79.0543:[C6H4+2H]+H+;105.0692:[C8H9]+;121.026:[C7H4FN]+;130.0669:[C9H10N-2H]+;144.0798:[C10H10N]+;246.0917:[C15H16ClN]+H+;247.097:[C14H13ClN2+2H]+H+;248.1069:[C14H14ClN2+2H]+H+;249.1082:[C14H15ClN2+2H]+H+ UHFFFAOYSA LVIOUUDQPULVTK 132.16457288356185 79.0543_71.8;105.0692_421.5;121.026_64.0;130.0669_121.8;144.0798_109.3;246.0917_999.0;247.097_142.0;248.1069_249.8;249.1082_64.0 9 19 840 840_CNP0013228 0.5036685918319371 1.0 InChI=1S/C11H18N2O3/c1-3-6(2)10-8(14)4-7(5-9(12)15)11(16)13-10/h6-7,10H,3-5H2,1-2H3,(H2,12,15)(H,13,16) 1056.0;696.0;1061.0;796.0;1113.0;696.0;696.0;1061.0;696.0;908.0;808.0;348.0;1061.0;448.0;1056.0;961.0;696.0;796.0;713.0 2 68.0494:[C]([C])[C][C]=[N];86.06:[C]([C])[C]C(=[N])[O];86.0966:[C]([C])[C]([C])[C][N];87.0635:[C]([C])[C]C(=[N])[O];98.0479:[C]([C][C]=[N])C(=[N])[O];114.0555:[C]([C][C]=O)[C]C(=[N])[O];114.0916:[C]([C])[C]([C])[C]N=[C][O];128.1073:[C]([C])[C]([C])[C](C([C])=O)[N];153.0663:[C]([C])([C])[C]1C([C][C]C(=N1)[O])=O;154.0659:[C]1([C]C([C]N=C1[O])=O)[C][C]=[N];166.1192:[C]([C])[C]([C])[C]1C([C][C]([C])[C]=N1)=O;170.0685:[C]1([C]C([C]N=C1[O])=O)[C]C(=[N])[O];181.0766:[C]([C])[C]1C([C][C]([C][C][O])C(=N1)[O])=O;181.0991:[C]([C])[C]([C])[C]1C([C][C]([C])C(=N1)[O])=O;181.134:[C]([C])[C]([C])[C]N=C([C]([C])[C][C]=[N])[O];182.0844:[C]([C])[C]1C([C][C]([C][C][O])C(=N1)[O])=O;199.1444:[C]([C])[C]([C])[C]N=C([C]([C])[C]C(=[N])[O])[O];200.149:[C]([C])[C]([C])[C]N=C([C]([C])[C]C(=[N])[O])[O];210.1142:[C]([C])[C]([C])[C]1C([C][C]([C][C][O])C(=N1)[O])=O 226.131742436 CNP0384228 C11H18N2O3 68.0494:[C4H5N]+H+;86.06:[C4H7NO]+H+;86.0966:[C5H10N+H]+H+;87.0635:[C4H7NO+H]+H+;98.0479:[C4H4N2O+H]+H+;114.0555:[C5H7NO2]+H+;114.0916:[C6H11NO]+H+;128.1073:[C7H12NO+H]+H+;153.0663:[C8H11NO2]+;154.0659:[C7H7N2O2+2H]+H+;166.1192:[C10H14NO+H]+H+;170.0685:[C7H9N2O3]+H+;181.0766:[C9H12NO3-H]+;181.0991:[C10H16NO2-H]+;181.134:[C10H16N2O]+H+;182.0844:[C9H12NO3]+;199.1444:[C10H18N2O2]+H+;200.149:[C10H18N2O2+H]+H+;210.1142:[C11H17NO3-H]+ UHFFFAOYSA PAAZAXUMIQKCEE 601.9089588940153 68.0494_66.2;86.06_975.8;86.0966_987.4;87.0635_60.4;98.0479_82.5;114.0555_569.2;114.0916_185.9;128.1073_65.1;153.0663_95.3;154.0659_84.8;166.1192_53.4;170.0685_383.3;181.0766_51.1;181.0991_47.6;181.134_46.5;182.0844_209.1;199.1444_999.0;200.149_67.4;210.1142_62.7 19 29 337 337_CNP0384228 0.4828794866600757 0.9496432321293472 InChI=1S/C11H18N2O3/c1-3-6(2)9-11(16)13-5-7(14)4-8(13)10(15)12-9/h6-9,14H,3-5H2,1-2H3,(H,12,15) 1113.0;653.0;1061.0;753.0;1306.0;696.0;696.0;1406.0;808.0;908.0;1013.0;348.0;1549.0;1466.0;753.0;1113.0;1366.0;653.0;753.0 2 68.0494:[C]1[C][C][N][C]1;86.06:[C]1([C][C][N][C]1)[O];86.0966:[C]([C])[C]([C])[C][N];87.0635:[C]1([C][C][N][C]1)[O];98.0479:[C]([C])(C(=[N])[O])[N][C];114.0555:[C]1([C][C]N([C]1)[C]=O)[O];114.0916:[C]([C])[C]([C])[C]N=[C][O];128.1073:[C]([C])[C]([C])[C]C([N][C])=O;153.0663:[C]1[C][C]2C(=N[C]C(N2[C]1)=O)[O];154.0659:[C]1[C][C]2C(=N[C]C(N2[C]1)=O)[O];166.1192:[C]([C])[C]([C])[C]C(N1[C][C][C][C]1)=O;170.0685:[C]1([C][C]2C(=N[C]C(N2[C]1)=O)[O])[O];171.151:[C]([C])[C]([C])[C]N=C([C]([C])[N][C])[O];181.0766:[C]([C])[C]C(N1[C][C]([C][C]1[C][O])[O])=O;181.0991:[C]([C])[C]([C])[C]1C([N][C]([C])C(=N1)[O])=O;181.134:[C]([C])[C]([C])[C]N=C([C]1[C][C][C][N]1)[O];182.0844:[C]([C])[C]C(N1[C][C]([C][C]1[C][O])[O])=O;199.1444:[C]([C])[C]([C])[C]N=C([C]1[C][C]([C][N]1)[O])[O];200.149:[C]([C])[C]([C])[C]N=C([C]1[C][C]([C][N]1)[O])[O] 226.131742436 CNP0262476 C11H18N2O3 68.0494:[C4H4N+H]+H+;86.06:[C4H7NO]+H+;86.0966:[C5H10N+H]+H+;87.0635:[C4H7NO+H]+H+;98.0479:[C4H6N2O]+;114.0555:[C5H7NO2]+H+;114.0916:[C6H11NO]+H+;128.1073:[C7H12NO+H]+H+;153.0663:[C7H7N2O2+H]+H+;154.0659:[C7H7N2O2+2H]+H+;166.1192:[C10H15NO]+H+;170.0685:[C7H9N2O3]+H+;171.151:[C9H16N2O+2H]+H+;181.0766:[C9H13NO3-2H]+;181.0991:[C9H14N2O2-H]+;181.134:[C10H15N2O+H]+H+;182.0844:[C9H13NO3-H]+;199.1444:[C10H18N2O2]+H+;200.149:[C10H18N2O2+H]+H+ UHFFFAOYSA WXCHCACKITVXBI 571.5987691717231 68.0494_66.2;86.06_975.8;86.0966_987.4;87.0635_60.4;98.0479_82.5;114.0555_569.2;114.0916_185.9;128.1073_65.1;153.0663_95.3;154.0659_84.8;166.1192_53.4;170.0685_383.3;171.151_63.9;181.0766_51.1;181.0991_47.6;181.134_46.5;182.0844_209.1;199.1444_999.0;200.149_67.4 19 29 337 337_CNP0262476 1.0 0.9278534522519007 InChI=1S/C11H18N2O3/c1-3-7(2)9-11(15)12-6-4-5-8(12)10(14)13(9)16/h7-9,16H,3-6H2,1-2H3 753.0;1001.0;1075.0;1001.0;915.0;1118.0;1406.0;670.0;1496.0;770.0;753.0;348.0;670.0;875.0;1506.0;653.0;753.0 2 68.0494:[C]1[C][C][N][C]1;86.06:[C]([C])([C])[C][N][O];86.0966:[C]([C])[C]([C])[C][N];87.0635:[C]([C])([C])[C][N][O];114.0555:[C]([C][C])[C]C([N][O])=O;114.0916:[C]([C])[C]([C])[C][N][C]=O;128.1073:[C]([C])[C]([C])[C]C([N][C])=O;153.0663:[C]1[C][C]N2[C]1C([N][C]C2=O)=O;153.1391:[C]([C])[C]([C])[C][C]N1[C][C][C][C]1;154.0659:[C]1[C][C]N2[C]1C([N][C]C2=O)=O;166.1192:[C]([C])[C]([C])[C]C(N1[C][C][C][C]1)=O;170.0685:[C]1[C][C]N2[C]1C(N([C]C2=O)[O])=O;181.0991:[C]1[C][C]N2[C]1C([N][C]([C][C])C2=O)=O;181.134:[C]([C])[C]([C])[C](C(N1[C][C][C][C]1)=O)[N];182.0844:[C]([C])[C]([C])[C]([C]=O)N(C([C][C])=O)[O];199.1444:[C]([C])[C]([C])[C](C(N1[C][C][C][C]1)=O)[N][O];200.149:[C]([C])[C]([C])[C](C(N1[C][C][C][C]1)=O)[N][O] 226.131742436 CNP0161635 C11H18N2O3 68.0494:[C4H7N-H]+;86.06:[C4H8NO]+;86.0966:[C5H9N+2H]+H+;87.0635:[C4H8NO]+H+;114.0555:[C5H8NO2]+;114.0916:[C6H9NO+2H]+H+;128.1073:[C7H12NO+H]+H+;153.0663:[C7H7N2O2+H]+H+;153.1391:[C10H17N+H]+H+;154.0659:[C7H7N2O2+2H]+H+;166.1192:[C10H17NO-H]+;170.0685:[C7H9N2O3]+H+;181.0991:[C9H11N2O2+H]+H+;181.134:[C10H16N2O]+H+;182.0844:[C9H14NO3-2H]+;199.1444:[C10H18N2O2]+H+;200.149:[C10H18N2O2+H]+H+ UHFFFAOYSA XHPIZUVXDKQZCG 558.4833054511596 68.0494_66.2;86.06_975.8;86.0966_987.4;87.0635_60.4;114.0555_569.2;114.0916_185.9;128.1073_65.1;153.0663_95.3;153.1391_302.0;154.0659_84.8;166.1192_53.4;170.0685_383.3;181.0991_47.6;181.134_46.5;182.0844_209.1;199.1444_999.0;200.149_67.4 17 29 337 337_CNP0161635 0.4503634324193954 0.913253726324326 InChI=1S/C11H18N2O3/c1-3-7(2)8-9(14)13-6-4-5-11(13,16)10(15)12-8/h7-8,16H,3-6H2,1-2H3,(H,12,15) 1013.0;653.0;1061.0;753.0;696.0;696.0;1406.0;808.0;908.0;1013.0;348.0;1466.0;808.0;1013.0;1366.0;653.0;753.0 2 68.0494:[C]1[C][C][N][C]1;86.06:[C]1[C][C][N][C]1[O];86.0966:[C]([C])[C]([C])[C][N];87.0635:[C]1[C][C][N][C]1[O];114.0555:[C]1[C][C]N([C]=O)[C]1[O];114.0916:[C]([C])[C]([C])[C]N=[C][O];128.1073:[C]([C])[C]([C])[C]C([N][C])=O;153.0663:[C]1[C][C]N2C([C]N=[C]C12[O])=O;154.0659:[C]1[C][C]N2C([C]N=[C]C12[O])=O;166.1192:[C]([C])[C]([C])[C]C(N1[C][C][C][C]1)=O;170.0685:[C]1[C][C]N2C([C]N=C(C12[O])[O])=O;181.0766:[C]1[C][C]N(C([C][C][C])=O)C1([C][O])[O];181.0991:[C]1[C][C]N2C([C]([C][C])N=[C]C12[O])=O;181.134:[C]([C])[C]([C])[C]N=[C]C1([C][C][C][N]1)[O];182.0844:[C]1[C][C]N(C([C][C][C])=O)C1([C][O])[O];199.1444:[C]([C])[C]([C])[C]N=C(C1([C][C][C][N]1)[O])[O];200.149:[C]([C])[C]([C])[C]N=C(C1([C][C][C][N]1)[O])[O] 226.131742436 CNP0353035 C11H18N2O3 68.0494:[C4H5N]+H+;86.06:[C4H7NO]+H+;86.0966:[C5H10N+H]+H+;87.0635:[C4H7NO+H]+H+;114.0555:[C5H7NO2]+H+;114.0916:[C6H11NO]+H+;128.1073:[C7H12NO+H]+H+;153.0663:[C7H7N2O2+H]+H+;154.0659:[C7H7N2O2+2H]+H+;166.1192:[C10H15NO]+H+;170.0685:[C7H9N2O3]+H+;181.0766:[C9H13NO3-2H]+;181.0991:[C9H11N2O2+H]+H+;181.134:[C10H16N2O]+H+;182.0844:[C9H13NO3-H]+;199.1444:[C10H18N2O2]+H+;200.149:[C10H18N2O2+H]+H+ UHFFFAOYSA JQIOBJUVYWKCSU 549.695599617955 68.0494_66.2;86.06_975.8;86.0966_987.4;87.0635_60.4;114.0555_569.2;114.0916_185.9;128.1073_65.1;153.0663_95.3;154.0659_84.8;166.1192_53.4;170.0685_383.3;181.0766_51.1;181.0991_47.6;181.134_46.5;182.0844_209.1;199.1444_999.0;200.149_67.4 17 29 337 337_CNP0353035 0.9677287062002169 0.911225379479459 InChI=1S/C11H18N2O3/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16) 1101.0;1201.0;1101.0;1101.0;1101.0;1113.0;1101.0;1786.0;1058.0;1013.0;796.0;1326.0;1466.0;808.0;970.0;1366.0;610.0;710.0 2 86.06:[C]([C])[C]C(=[N])[O];87.0635:[C]([C])[C]C(=[N])[O];114.0555:[C]([C])[C]C(=N[C]=O)[O];114.0916:[C]([C])[C]([C][C])C(=[N])[O];128.1073:[C]([C])[C]([C]([C])[C])C(=[N])[O];136.112:[C]([C])[C][C]([C])[C]([C][C])[C]=[N];153.0663:[C]([C])[C]([C]([C])[C])C(=N[C]=O)[O];153.1391:[C]([C])[C][C]([C])C([C][C])([C])[C][O];154.0659:[C]([C])C([C][C])(C(=[N])[O])C(=[N])[O];166.1192:[C]([C])[C][C]([C])[C]([C][C])[C]=N[C]=O;170.0685:[C]([C])C1([C])C(=NC(N=C1[O])=O)[O];172.1544:[C]([C])[C][C]([C])C([C][C])([C][O])[C][O];181.0766:[C]([C])C([C]([C])[C])([C][O])C(=N[C]=O)[O];181.0991:[C]([C])C1([C]([C])[C])[C]=NC(N=C1[O])=O;181.134:[C]([C])[C][C]([C])C([C][C])([C]=[N])C(=[N])[O];182.0844:[C]([C])C([C]([C])[C])([C][O])C(=N[C]=O)[O];199.1444:[C]([C])[C][C]([C])C([C][C])(C(=[N])[O])C(=[N])[O];200.149:[C]([C])[C][C]([C])C([C][C])(C(=[N])[O])C(=[N])[O] 226.131742436 CNP0254987 C11H18N2O3 86.06:[C4H6NO+H]+H+;87.0635:[C4H6NO+2H]+H+;114.0555:[C5H6NO2+H]+H+;114.0916:[C6H10NO+H]+H+;128.1073:[C7H12NO+H]+H+;136.112:[C9H15N-H]+;153.0663:[C8H12NO2-H]+;153.1391:[C10H14O+2H]+H+;154.0659:[C7H11N2O2-H]+;166.1192:[C10H15NO]+H+;170.0685:[C7H8N2O3+H]+H+;172.1544:[C10H18O2+H]+H+;181.0766:[C9H13NO3-2H]+;181.0991:[C9H11N2O2+H]+H+;181.134:[C10H16N2O]+H+;182.0844:[C9H13NO3-H]+;199.1444:[C10H18N2O2]+H+;200.149:[C10H18N2O2+H]+H+ UHFFFAOYSA WEXRUCMBJFQVBZ 548.4747194802852 86.06_975.8;87.0635_60.4;114.0555_569.2;114.0916_185.9;128.1073_65.1;136.112_313.6;153.0663_95.3;153.1391_302.0;154.0659_84.8;166.1192_53.4;170.0685_383.3;172.1544_46.5;181.0766_51.1;181.0991_47.6;181.134_46.5;182.0844_209.1;199.1444_999.0;200.149_67.4 18 29 337 337_CNP0254987 0.4351651175235639 0.9038206874713984 InChI=1S/C11H18N2O3/c1-8(2)6-9(12-7-14)11(16)13-5-3-4-10(13)15/h7-9H,3-6H2,1-2H3,(H,12,14) 1048.0;405.0;1161.0;1201.0;448.0;348.0;1058.0;808.0;908.0;1013.0;348.0;1596.0;405.0;1013.0;653.0;753.0 2 68.0494:[C]1[C][C][N][C]1;86.06:[C]1[C][C][N]C1=O;86.0966:[C]([C])([C])[C][C][N];87.0635:[C][C][C][N][C]=O;114.0555:[C]1[C][C]N(C1=O)[C]=O;114.0916:[C]([C])([C])[C][C]N=[C][O];128.1073:[C]([C])([C])[C][C]C([N][C])=O;153.0663:[C]1[C][C]N(C1=O)C([C]N=[C])=O;154.0659:[C]1[C][C]N(C1=O)C([C]N=[C])=O;166.1192:[C]([C])[N]C([C]([C][C]([C])[C])N=[C])=O;170.0685:[C]1[C][C]N(C1=O)C([C]N=[C][O])=O;171.151:[C]([C])[N][C][C]([C][C]([C])[C])N=[C][O];181.0991:[C]1[C][C]N(C1=O)C([C][C][C]([C])[C])=O;181.134:[C][C][C][N]C([C]([C][C]([C])[C])N=[C])=O;199.1444:[C][C][C][N]C([C]([C][C]([C])[C])N=[C][O])=O;200.149:[C][C][C][N]C([C]([C][C]([C])[C])N=[C][O])=O 226.131742436 CNP0433614 C11H18N2O3 68.0494:[C4H6N]+;86.06:[C4H6NO+H]+H+;86.0966:[C5H9N+2H]+H+;87.0635:[C4H6NO+2H]+H+;114.0555:[C5H6NO2+H]+H+;114.0916:[C6H12NO]+;128.1073:[C7H12NO+H]+H+;153.0663:[C7H7N2O2+H]+H+;154.0659:[C7H7N2O2+2H]+H+;166.1192:[C9H14N2O]+;170.0685:[C7H9N2O3]+H+;171.151:[C9H16N2O+2H]+H+;181.0991:[C10H16NO2-H]+;181.134:[C10H16N2O]+H+;199.1444:[C10H18N2O2]+H+;200.149:[C10H18N2O2+H]+H+ UHFFFAOYSA RJUBCHXDUMKQQH 544.0177690227825 68.0494_66.2;86.06_975.8;86.0966_987.4;87.0635_60.4;114.0555_569.2;114.0916_185.9;128.1073_65.1;153.0663_95.3;154.0659_84.8;166.1192_53.4;170.0685_383.3;171.151_63.9;181.0991_47.6;181.134_46.5;199.1444_999.0;200.149_67.4 16 29 337 337_CNP0433614 0.5476647621524039 0.8820202124063903 InChI=1S/C11H18N2O3/c1-7(2)6-8-9(14)13-5-3-4-11(13,16)10(15)12-8/h7-8,16H,3-6H2,1-2H3,(H,12,15) 1013.0;653.0;1061.0;753.0;696.0;696.0;1406.0;808.0;908.0;1013.0;348.0;1013.0;1013.0;1506.0;653.0;753.0 2 68.0494:[C]1[C][C][N][C]1;86.06:[C]1[C][C][N][C]1[O];86.0966:[C]([C])([C])[C][C][N];87.0635:[C]1[C][C][N][C]1[O];114.0555:[C]1[C][C]N([C]=O)[C]1[O];114.0916:[C]([C])([C])[C][C]N=[C][O];128.1073:[C]([C])([C])[C][C]C([N][C])=O;153.0663:[C]1[C][C]N2C([C]N=[C]C12[O])=O;154.0659:[C]1[C][C]N2C([C]N=[C]C12[O])=O;166.1192:[C]1[C][C]N(C([C][C][C]([C])[C])=O)[C]1;170.0685:[C]1[C][C]N2C([C]N=C(C12[O])[O])=O;181.0991:[C]([C])([C])[C][C]1C([N]C([C])([C]=N1)[O])=O;181.134:[C]1[C][C][N]C1([C]=N[C][C][C]([C])[C])[O];182.0844:[C]([C])([C])[C][C]([C]=O)N=C([C]([C])[O])[O];199.1444:[C]1[C][C][N]C1(C(=N[C][C][C]([C])[C])[O])[O];200.149:[C]1[C][C][N]C1(C(=N[C][C][C]([C])[C])[O])[O] 226.131742436 CNP0130982 C11H18N2O3 68.0494:[C4H5N]+H+;86.06:[C4H7NO]+H+;86.0966:[C5H10N+H]+H+;87.0635:[C4H7NO+H]+H+;114.0555:[C5H7NO2]+H+;114.0916:[C6H11NO]+H+;128.1073:[C7H12NO+H]+H+;153.0663:[C7H7N2O2+H]+H+;154.0659:[C7H7N2O2+2H]+H+;166.1192:[C10H15NO]+H+;170.0685:[C7H9N2O3]+H+;181.0991:[C9H12N2O2]+H+;181.134:[C10H16N2O]+H+;182.0844:[C9H14NO3-2H]+;199.1444:[C10H18N2O2]+H+;200.149:[C10H18N2O2+H]+H+ UHFFFAOYSA YSKHAOVIZXUPFR 530.8958677730086 68.0494_66.2;86.06_975.8;86.0966_987.4;87.0635_60.4;114.0555_569.2;114.0916_185.9;128.1073_65.1;153.0663_95.3;154.0659_84.8;166.1192_53.4;170.0685_383.3;181.0991_47.6;181.134_46.5;182.0844_209.1;199.1444_999.0;200.149_67.4 16 29 337 337_CNP0130982 0.9607865209125788 0.8812651189817057 InChI=1S/C11H18N2O3/c1-6(2)5-7-11(16)13-8(10(15)12-7)3-4-9(13)14/h6-9,14H,3-5H2,1-2H3,(H,12,15) 1013.0;653.0;1061.0;753.0;696.0;696.0;1449.0;808.0;908.0;1013.0;348.0;753.0;1013.0;1814.0;653.0;753.0 2 68.0494:[C]1[C][C][N][C]1;86.06:[C]1[C][C][N][C]1[O];86.0966:[C]([C])([C])[C][C][N];87.0635:[C]1[C][C][N][C]1[O];114.0555:[C]1[C][C]N([C]1[O])[C]=O;114.0916:[C]([C])([C])[C][C]N=[C][O];128.1073:[C]([C])([C])[C][C]N=C([C])[O];153.0663:[C]1[C][C]2C(=N[C]C(N2[C]1)=O)[O];154.0659:[C]1[C][C]2C(=N[C]C(N2[C]1)=O)[O];166.1192:[C]1[C][C]N([C]1)C([C][C][C]([C])[C])=O;170.0685:[C]1[C][C]2C(=N[C]C(N2[C]1[O])=O)[O];181.0991:[C]([C])([C])[C][C]1C([N][C]([C])C(=N1)[O])=O;181.134:[C]1[C][C](C(=N[C][C][C]([C])[C])[O])[N][C]1;182.0844:[C]([C])([C])[C][C]C(N([C][C][O])[C][O])=O;199.1444:[C]1[C][C](C(=N[C][C][C]([C])[C])[O])[N][C]1[O];200.149:[C]1[C][C](C(=N[C][C][C]([C])[C])[O])[N][C]1[O] 226.131742436 CNP0292997 C11H18N2O3 68.0494:[C4H5N]+H+;86.06:[C4H7NO]+H+;86.0966:[C5H10N+H]+H+;87.0635:[C4H7NO+H]+H+;114.0555:[C5H7NO2]+H+;114.0916:[C6H11NO]+H+;128.1073:[C7H12NO+H]+H+;153.0663:[C7H7N2O2+H]+H+;154.0659:[C7H7N2O2+2H]+H+;166.1192:[C10H15NO]+H+;170.0685:[C7H9N2O3]+H+;181.0991:[C9H14N2O2-H]+;181.134:[C10H16N2O]+H+;182.0844:[C9H14NO3-2H]+;199.1444:[C10H18N2O2]+H+;200.149:[C10H18N2O2+H]+H+ UHFFFAOYSA HPHCHBVVCGFPNC 530.441370275889 68.0494_66.2;86.06_975.8;86.0966_987.4;87.0635_60.4;114.0555_569.2;114.0916_185.9;128.1073_65.1;153.0663_95.3;154.0659_84.8;166.1192_53.4;170.0685_383.3;181.0991_47.6;181.134_46.5;182.0844_209.1;199.1444_999.0;200.149_67.4 16 29 337 337_CNP0292997 0.974209272837363 0.8696133693209209 InChI=1S/C11H18N2O3/c1-5-11(6-2)8(14)12-10(16)13(7(3)4)9(11)15/h7H,5-6H2,1-4H3,(H,12,14,16) 1453.0;610.0;710.0;1018.0;653.0;653.0;1101.0;1070.0;1015.0;1278.0;753.0;1861.0;1466.0;808.0;970.0;1366.0;610.0;710.0 2 68.0494:[C]([C])([C])[N][C];86.06:[C]([C])([C])[N][C]=O;87.0635:[C]([C])([C])[N][C]=O;98.0479:[C]([C])([C])[N]C([N])=O;114.0555:[C]([C])([C])N([C]=O)[C]=O;114.0916:[C]([C])[C]([C][C])C(=[N])[O];128.1073:[C]([C])[C]C([N][C]([C])[C])=O;153.0663:[C]([C])C([C][C])([C]=N[C]=O)[C]=O;154.0659:[C]([C])C([C][C])(C(=[N])[O])C([N])=O;166.1192:[C]([C])C([C][C])([C])C([N][C]([C])[C])=O;170.0685:[C]([C])C1([C])C(=NC([N]C1=O)=O)[O];171.151:[C]([C])C([C][C])([C][O])[C][N][C]([C])[C];181.0766:[C]([C])[C]([C][O])C(N([C]([C])[C])[C]=O)=O;181.0991:[C]([C])[C]1[C]=NC(N([C]([C])[C])C1=O)=O;181.134:[C]([C])C([C][C])([C]=[N])C([N][C]([C])[C])=O;182.0844:[C]([C])[C]([C][O])C(N([C]([C])[C])[C]=O)=O;199.1444:[C]([C])C([C][C])(C(=[N])[O])C([N][C]([C])[C])=O;200.149:[C]([C])C([C][C])(C(=[N])[O])C([N][C]([C])[C])=O 226.131742436 CNP0089413 C11H18N2O3 68.0494:[C4H7N-H]+;86.06:[C4H7NO]+H+;87.0635:[C4H7NO+H]+H+;98.0479:[C4H7N2O-H]+;114.0555:[C5H7NO2]+H+;114.0916:[C6H11NO]+H+;128.1073:[C7H12NO+H]+H+;153.0663:[C8H9NO2+H]+H+;154.0659:[C7H11N2O2-H]+;166.1192:[C10H15NO]+H+;170.0685:[C7H8N2O3+H]+H+;171.151:[C10H18NO+2H]+H+;181.0766:[C9H13NO3-2H]+;181.0991:[C9H11N2O2+H]+H+;181.134:[C10H16N2O]+H+;182.0844:[C9H13NO3-H]+;199.1444:[C10H18N2O2]+H+;200.149:[C10H18N2O2+H]+H+ UHFFFAOYSA AKBNYULNQSFESQ 523.4280777682724 68.0494_66.2;86.06_975.8;87.0635_60.4;98.0479_82.5;114.0555_569.2;114.0916_185.9;128.1073_65.1;153.0663_95.3;154.0659_84.8;166.1192_53.4;170.0685_383.3;171.151_63.9;181.0766_51.1;181.0991_47.6;181.134_46.5;182.0844_209.1;199.1444_999.0;200.149_67.4 18 29 337 337_CNP0089413 0.4892978936664674 0.8637316547912236 InChI=1S/C11H18N2O3/c1-6(2)3-8-11(16)13-5-7(14)4-9(13)10(15)12-8/h6-9,14H,3-5H2,1-2H3,(H,12,15) 1113.0;653.0;1061.0;753.0;1306.0;696.0;696.0;1406.0;808.0;908.0;1013.0;348.0;1549.0;753.0;1113.0;653.0;753.0 2 68.0494:[C]1[C][C][N][C]1;86.06:[C]1([C][C][N][C]1)[O];86.0966:[C]([C])([C])[C][C][N];87.0635:[C]1([C][C][N][C]1)[O];98.0479:[C]([C])(C(=[N])[O])[N][C];114.0555:[C]1([C][C]N([C]1)[C]=O)[O];114.0916:[C]([C])([C])[C][C]N=[C][O];128.1073:[C]([C])([C])[C][C]C([N][C])=O;153.0663:[C]1[C][C]2C(=N[C]C(N2[C]1)=O)[O];154.0659:[C]1[C][C]2C(=N[C]C(N2[C]1)=O)[O];166.1192:[C]([C])([C])[C][C]C(N1[C][C][C][C]1)=O;170.0685:[C]1([C][C]2C(=N[C]C(N2[C]1)=O)[O])[O];171.151:[C]([C])([C])[C][C]N=C([C]([C])[N][C])[O];181.0991:[C]([C])([C])[C][C]1C([N][C]([C])C(=N1)[O])=O;181.134:[C]([C])([C])[C][C]N=C([C]1[C][C][C][N]1)[O];199.1444:[C]([C])([C])[C][C]N=C([C]1[C][C]([C][N]1)[O])[O];200.149:[C]([C])([C])[C][C]N=C([C]1[C][C]([C][N]1)[O])[O] 226.131742436 CNP0237425 C11H18N2O3 68.0494:[C4H4N+H]+H+;86.06:[C4H7NO]+H+;86.0966:[C5H10N+H]+H+;87.0635:[C4H7NO+H]+H+;98.0479:[C4H6N2O]+;114.0555:[C5H7NO2]+H+;114.0916:[C6H11NO]+H+;128.1073:[C7H12NO+H]+H+;153.0663:[C7H7N2O2+H]+H+;154.0659:[C7H7N2O2+2H]+H+;166.1192:[C10H15NO]+H+;170.0685:[C7H9N2O3]+H+;171.151:[C9H16N2O+2H]+H+;181.0991:[C9H14N2O2-H]+;181.134:[C10H15N2O+H]+H+;199.1444:[C10H18N2O2]+H+;200.149:[C10H18N2O2+H]+H+ UHFFFAOYSA YEHIUWVXPQQDMC 519.8878210991904 68.0494_66.2;86.06_975.8;86.0966_987.4;87.0635_60.4;98.0479_82.5;114.0555_569.2;114.0916_185.9;128.1073_65.1;153.0663_95.3;154.0659_84.8;166.1192_53.4;170.0685_383.3;171.151_63.9;181.0991_47.6;181.134_46.5;199.1444_999.0;200.149_67.4 17 29 337 337_CNP0237425 0.9809046753496379 0.8525517911256016 InChI=1S/C11H18N2O3/c1-7(2)5-8-6-12-9(11(3,4)15)10(14)13(8)16/h6-7,15-16H,5H2,1-4H3 1013.0;653.0;753.0;610.0;610.0;1596.0;670.0;770.0;753.0;348.0;958.0;875.0;1773.0;653.0;753.0 2 68.0494:[C]([C])([C])[c][n];86.06:C([C])([C])([c][n])[O];87.0635:C([C])([C])([c][n])[O];114.0555:c(c(C([C])([C])[O])[n])=O;114.0916:[C]([C])([C])[C]c([c])n[O];128.1073:[C]([C])([C])[C]c([c])n([c])[O];153.0663:[c]1[c]nc(c(n1)=O)C([C])([C])[O];154.0659:[c]1[c]nc(c(n1)=O)C([C])([C])[O];166.1192:[C]([C])([C])[C][c][c]n[c]C([C])([C])[O];170.0685:[c]1[c]nc(c(n1[O])=O)C([C])([C])[O];181.0991:[C]([C])[C][c][c]nc(c=O)C([C])([C])[O];181.134:[C]([C])([C])[C]c([c]n[c]C([C])([C])[O])[n];182.0844:[C]([C])[C][c]n(c([c]C([C])([C])[O])=O)[O];199.1444:[C]([C])([C])[C]c([c]n[c]C([C])([C])[O])n[O];200.149:[C]([C])([C])[C]c([c]n[c]C([C])([C])[O])n[O] 226.131742436 CNP0332178 C11H18N2O3 68.0494:[C4H5N]+H+;86.06:[C4H7NO]+H+;87.0635:[C4H7NO+H]+H+;114.0555:[C5H7NO2]+H+;114.0916:[C6H11NO]+H+;128.1073:[C7H11NO+2H]+H+;153.0663:[C7H7N2O2+H]+H+;154.0659:[C7H7N2O2+2H]+H+;166.1192:[C10H17NO-H]+;170.0685:[C7H9N2O3]+H+;181.0991:[C10H14NO2]+H+;181.134:[C10H16N2O]+H+;182.0844:[C9H14NO3-2H]+;199.1444:[C10H18N2O2]+H+;200.149:[C10H18N2O2+H]+H+ UHFFFAOYSA BNARQUJNUSGNLD 513.1585609996389 68.0494_66.2;86.06_975.8;87.0635_60.4;114.0555_569.2;114.0916_185.9;128.1073_65.1;153.0663_95.3;154.0659_84.8;166.1192_53.4;170.0685_383.3;181.0991_47.6;181.134_46.5;182.0844_209.1;199.1444_999.0;200.149_67.4 15 29 337 337_CNP0332178 0.4097835576561155 0.809298898856862 InChI=1S/C11H18N2O3/c14-11-13-4-3-12(7-10(13)8-16-11)9-1-5-15-6-2-9/h9-10H,1-8H2 1406.0;1306.0;1475.0;1406.0;653.0;653.0;610.0;796.0;1373.0;696.0;1416.0;1518.0;796.0;765.0;1463.0;665.0;765.0 2 68.0494:[C][C][N][C][C];86.06:[C]([C][C][N])O[C];86.0966:[C]([C])[N][C]([C])[C];87.0635:[C]([C][C][N])O[C];114.0555:[C]1([C])[C]OC(N1[C])=O;114.0916:[C]1[C][C]([C][C]O1)[N][C];128.1073:[C][C][N][C]1[C][C]O[C][C]1;153.0663:[C]1[C]N([C][C]2[C]OC(N12)=O)[C];153.1391:[C]1[C]N([C][C][N]1)[C]([C][C])[C][C];154.0659:[C]1[C]N([C][C]2[C]OC(N12)=O)[C];166.1192:[C]1[C]N([C][C]([C])N1[C]=O)[C]([C])[C];171.151:[C]1[C][C]([C][C]O1)[N][C][C]([C])[N][C];181.0991:[C]1[C]N([C][C]2[C]OC(N12)=O)[C]([C])[C];181.134:[C]1[C]N([C][C]([C])[N]1)[C]2[C][C]O[C][C]2;182.0844:[C]1[C][C]([C][C]O1)[N][C][C][C]O[C]=O;199.1444:[C]1[C]N([C][C]([C][O])[N]1)[C]2[C][C]O[C][C]2;200.149:[C]1[C]N([C][C]([C][O])[N]1)[C]2[C][C]O[C][C]2 226.131742436 CNP0044804 C11H18N2O3 68.0494:[C4H7N-H]+;86.06:[C4H7NO]+H+;86.0966:[C5H9N+2H]+H+;87.0635:[C4H7NO+H]+H+;114.0555:[C5H7NO2]+H+;114.0916:[C6H11NO]+H+;128.1073:[C7H13NO]+H+;153.0663:[C7H10N2O2-H]+;153.1391:[C9H16N2]+H+;154.0659:[C7H10N2O2]+;166.1192:[C9H14N2O]+;171.151:[C9H16N2O+2H]+H+;181.0991:[C9H14N2O2-H]+;181.134:[C10H18N2O-H]+;182.0844:[C9H14NO3-2H]+;199.1444:[C10H18N2O2]+H+;200.149:[C10H18N2O2+H]+H+ UHFFFAOYSA NLBCTGAIVYJFMW 487.1242576450068 68.0494_66.2;86.06_975.8;86.0966_987.4;87.0635_60.4;114.0555_569.2;114.0916_185.9;128.1073_65.1;153.0663_95.3;153.1391_302.0;154.0659_84.8;166.1192_53.4;171.151_63.9;181.0991_47.6;181.134_46.5;182.0844_209.1;199.1444_999.0;200.149_67.4 17 29 337 337_CNP0044804 0.41139042334106757 0.8053036171967414 InChI=1S/C11H18N2O3/c1-2-3-12-11(7-15-8-11)5-9-4-10(6-14)16-13-9/h4,12,14H,2-3,5-8H2,1H3 1244.0;653.0;1144.0;753.0;448.0;348.0;348.0;2045.0;653.0;753.0;1056.0;1013.0;1768.0;796.0;1168.0;1668.0;2044.0;2144.0 2 68.0494:[C]([C])[C][N][C];86.06:C1([C])([C]O[C]1)[N];86.0966:[C]([C])[C][N][C][C];87.0635:C1([C])([C]O[C]1)[N];114.0555:c1([c]c([C][O])on1)[C];114.0916:[C]([C])[C][N][C]1[C]O[C]1;128.1073:[C]([C])[C][N]C1([C])[C]O[C]1;136.112:[C]([C])[C][N]C([C][c][c])([C])[C];153.0663:c1([c][c]on1)[C]C2([C]O[C]2)[N];154.0659:c1([c][c]on1)[C]C2([C]O[C]2)[N];166.1192:[C]([C])[C][N][C]([C]c1[c][c]on1)[C];170.0685:c1([c]c([C][O])on1)[C][C]([C][O])[N];181.0766:[c]([c]c([C][O])o)[C]C1([C]O[C]1)[N][C];181.0991:[C]([C])[C][N][C][C]c1[c]c([C][O])on1;181.134:[C]([C])[C][N]C([C]c1[c][c]on1)([C])[C];182.0844:[c]([c]c([C][O])o)[C]C1([C]O[C]1)[N][C];199.1444:[C]([C])[C][N]C([C][c]no[c][C][O])([C])[C];200.149:[C]([C])[C][N]C([C][c]no[c][C][O])([C])[C] 226.131742436 CNP0244564 C11H18N2O3 68.0494:[C4H8N-2H]+;86.06:[C4H7NO]+H+;86.0966:[C5H10N+H]+H+;87.0635:[C4H7NO+H]+H+;114.0555:[C5H6NO2+H]+H+;114.0916:[C6H12NO]+;128.1073:[C7H14NO]+;136.112:[C9H15N-H]+;153.0663:[C7H8N2O2]+H+;154.0659:[C7H8N2O2+H]+H+;166.1192:[C9H13N2O]+H+;170.0685:[C7H9N2O3]+H+;181.0766:[C9H13NO3-2H]+;181.0991:[C9H14N2O2-H]+;181.134:[C10H15N2O+H]+H+;182.0844:[C9H13NO3-H]+;199.1444:[C10H17N2O2+H]+H+;200.149:[C10H17N2O2+2H]+H+ UHFFFAOYSA NJAMZQSZICDPIJ 484.71946182047526 68.0494_66.2;86.06_975.8;86.0966_987.4;87.0635_60.4;114.0555_569.2;114.0916_185.9;128.1073_65.1;136.112_313.6;153.0663_95.3;154.0659_84.8;166.1192_53.4;170.0685_383.3;181.0766_51.1;181.0991_47.6;181.134_46.5;182.0844_209.1;199.1444_999.0;200.149_67.4 18 29 337 337_CNP0244564 0.4024949871647705 0.8031004922973544 InChI=1S/C11H18N2O3/c1-7(2)5-8-10(14)13(16)9(6-12-8)11(3,4)15/h6-7,15-16H,5H2,1-4H3 1001.0;1239.0;1339.0;710.0;1761.0;670.0;770.0;753.0;348.0;958.0;875.0;1773.0;653.0;753.0 2 68.0494:[C]([C])[C][c][n];86.06:C([C])([C])([c][n])[O];87.0635:C([C])([C])([c][n])[O];114.0555:c([c])(C([C])([C])[O])n[O];114.0916:[C]([C])([C])[C][c][c]n[O];153.0663:c1([c]n[c]c(n1)=O)C([C])([C])[O];154.0659:c1([c]n[c]c(n1)=O)C([C])([C])[O];166.1192:[C]([C])([C])[C][c]n[c][c]C([C])([C])[O];170.0685:c1([c]n[c]c(n1[O])=O)C([C])([C])[O];181.0991:[C]([C])[C]c(c=O)n[c][c]C([C])([C])[O];181.134:[C]([C])([C])[C][c]n[c]c(C([C])([C])[O])[n];182.0844:[C]([C])[C][c]c(n([c]C([C])([C])[O])[O])=O;199.1444:[C]([C])([C])[C][c]n[c]c(C([C])([C])[O])n[O];200.149:[C]([C])([C])[C][c]n[c]c(C([C])([C])[O])n[O] 226.131742436 CNP0224945 C11H18N2O3 68.0494:[C4H6N]+;86.06:[C4H6NO+H]+H+;87.0635:[C4H6NO+2H]+H+;114.0555:[C5H9NO2-H]+;114.0916:[C6H10NO+H]+H+;153.0663:[C7H7N2O2+H]+H+;154.0659:[C7H7N2O2+2H]+H+;166.1192:[C10H17NO-H]+;170.0685:[C7H9N2O3]+H+;181.0991:[C10H14NO2]+H+;181.134:[C10H16N2O]+H+;182.0844:[C9H14NO3-2H]+;199.1444:[C10H18N2O2]+H+;200.149:[C10H18N2O2+H]+H+ UHFFFAOYSA LLLBVGMYOBFXHJ 483.3933812059717 68.0494_66.2;86.06_975.8;87.0635_60.4;114.0555_569.2;114.0916_185.9;153.0663_95.3;154.0659_84.8;166.1192_53.4;170.0685_383.3;181.0991_47.6;181.134_46.5;182.0844_209.1;199.1444_999.0;200.149_67.4 14 29 337 337_CNP0224945 0.3988961720192951 0.780359837158011 InChI=1S/C11H18N2O3/c1-11(2,16)6-7-10(15)13-5-3-4-8(13)9(14)12-7/h7-8,16H,3-6H2,1-2H3,(H,12,14) 753.0;1058.0;1409.0;1306.0;1044.0;1256.0;348.0;348.0;1013.0;1001.0;1013.0;1113.0;1506.0;653.0;753.0 2 68.0494:[C]1[C][C][N][C]1;86.06:[C]([C])[C]C(=[N])[O];87.0635:[C]([C][C]([C])[O])[N];98.0479:[C]([C])(C(=[N])[O])[N][C];114.0555:[C]([C][C]([C])[O])N=[C][O];114.0916:[C]([C]C([C])([C])[O])N=[C];153.0663:[C]1[C][C]N2[C]1C(=N[C]C2=O)[O];154.0659:[C]1[C][C]N2[C]1C(=N[C]C2=O)[O];166.1192:[C]1[C][C]N([C]1)C([C][C][C]([C])[C])=O;170.0685:[C]1([C][C]([C])[O])C([N][C]C(=N1)[O])=O;181.0991:[C]1([C]C([C])([C])[O])C([N][C]([C])[C]=N1)=O;181.134:[C]1[C][C][N][C]1[C]=N[C][C]C([C])([C])[O];182.0844:[C]([C]C([C])([C])[O])([C]=O)N=C([C][C])[O];199.1444:[C]1[C][C][N][C]1C(=N[C][C]C([C])([C])[O])[O];200.149:[C]1[C][C][N][C]1C(=N[C][C]C([C])([C])[O])[O] 226.131742436 CNP0383990 C11H18N2O3 68.0494:[C4H7N-H]+;86.06:[C4H6NO+H]+H+;87.0635:[C4H7NO+H]+H+;98.0479:[C4H6N2O]+;114.0555:[C5H8NO2]+;114.0916:[C6H9NO+2H]+H+;153.0663:[C7H9N2O2]+;154.0659:[C7H9N2O2]+H+;166.1192:[C10H15NO]+H+;170.0685:[C7H9N2O3]+H+;181.0991:[C9H12N2O2]+H+;181.134:[C10H15N2O+H]+H+;182.0844:[C9H14NO3-2H]+;199.1444:[C10H18N2O2]+H+;200.149:[C10H18N2O2+H]+H+ UHFFFAOYSA CDZHWGQKWPGOPO 469.70557714648174 68.0494_66.2;86.06_975.8;87.0635_60.4;98.0479_82.5;114.0555_569.2;114.0916_185.9;153.0663_95.3;154.0659_84.8;166.1192_53.4;170.0685_383.3;181.0991_47.6;181.134_46.5;182.0844_209.1;199.1444_999.0;200.149_67.4 15 29 337 337_CNP0383990 0.9814969916914339 0.7583347305335171 InChI=1S/C11H18N2O3/c1-13(2)11(7-15-8-11)6-9-5-10(3-4-14)16-12-9/h5,14H,3-4,6-8H2,1-2H3 1244.0;653.0;1156.0;753.0;448.0;348.0;1325.0;753.0;1660.0;1056.0;405.0;348.0;1168.0;305.0;2044.0;2144.0 2 68.0494:[C]([C])N([C])[C];86.06:[C]1([C]O[C]1)[N][C];86.0966:[C]([C])([C])N([C])[C];87.0635:[C]1([C]O[C]1)[N][C];114.0555:[C]([C]c1[c][c]no1)[O];114.0916:C1([C])([C]O[C]1)N([C])[C];128.1073:[c][C]C1([C]O[C]1)N([C])[C];153.0663:c1([c]c([C])on1)[C][C]2[C]O[C]2;154.0659:c([c])([C]C1([C]O[C]1)[N][C])no;166.1192:c1([c]c([C])on1)[C][C]([C])N([C])[C];181.0766:[C]([C]c1[c]c([C][C]2[C]O[C]2)no1)[O];181.0991:c1([c][c]on1)[C]C2([C]O[C]2)N([C])[C];181.134:c1([c]c([C])on1)[C]C([C])([C])N([C])[C];182.0844:[C]([C]c1[c]c([C][C]2[C]O[C]2)no1)[O];199.1444:[C]([C][c]on[c][C]C([C])([C])N([C])[C])[O];200.149:[C]([C][c]on[c][C]C([C])([C])N([C])[C])[O] 226.131742436 CNP0240530 C11H18N2O3 68.0494:[C4H8N-2H]+;86.06:[C4H7NO]+H+;86.0966:[C5H10N+H]+H+;87.0635:[C4H7NO+H]+H+;114.0555:[C5H6NO2+H]+H+;114.0916:[C6H12NO]+;128.1073:[C7H12NO+H]+H+;153.0663:[C8H9NO2+H]+H+;154.0659:[C7H10N2O2]+;166.1192:[C9H13N2O]+H+;181.0766:[C9H12NO3-H]+;181.0991:[C9H13N2O2]+;181.134:[C10H15N2O+H]+H+;182.0844:[C9H12NO3]+;199.1444:[C10H17N2O2+H]+H+;200.149:[C10H17N2O2+2H]+H+ UHFFFAOYSA FVZIPXUOGKWOJQ 456.4484681486029 68.0494_66.2;86.06_975.8;86.0966_987.4;87.0635_60.4;114.0555_569.2;114.0916_185.9;128.1073_65.1;153.0663_95.3;154.0659_84.8;166.1192_53.4;181.0766_51.1;181.0991_47.6;181.134_46.5;182.0844_209.1;199.1444_999.0;200.149_67.4 16 29 337 337_CNP0240530 0.39023774698362473 0.3476125086585459 InChI=1S/C14H15N3/c15-11-5-3-10(4-6-11)13-8-7-12-2-1-9-17(12)14(13)16/h3-8,16H,1-2,9,15H2/p+1 917.0;1977.0;958.0;2284.0;958.0;958.0;1265.0;405.0;2037.0 2 68.0494:[C]1[C][C]n[c]1;91.0536:[c][c]c([c])-[c][c][c];114.0555:[c]1[c]c([c][c][c]1)-[c][c][c];154.0659:[C]1[C][C]n2c1[c][c]c(-c([c])[c])[c]2;170.0685:[c]([c][c]-c1[c][c][c]nc1=[N])c([c])[N+];181.0766:[c]1[c]c([c][c][c]1)-c2[c][c]c([C])nc2=[N];181.0991:[C]1[C][C]nc1[c][c][c]-c2[c][c][c][c][c]2;182.0844:[C]1[C][C]nc1[c][c][c]-c2[c][c][c][c][c]2;210.1142:[C]1[C][C]n2c1[c][c]c(-c3[c][c][c][c][c]3)c2=[N] 226.13387393209 CNP0429688 C14H16N3+ 68.0494:[C4H6N]+;91.0536:[C7H5+H]+H+;114.0555:[C9H5]+H+;154.0659:[C11H10N-2H]+;170.0685:[C10H9N3-H]+;181.0766:[C12H8N2]+H+;181.0991:[C13H11N]+;182.0844:[C13H11N]+H+;210.1142:[C14H12N2+H]+H+ UHFFFAOYSA HVANCQJADSEXKD 209.23108318520227 68.0494_66.2;91.0536_67.4;114.0555_569.2;154.0659_84.8;170.0685_383.3;181.0766_51.1;181.0991_47.6;182.0844_209.1;210.1142_62.7 9 29 337 337_CNP0429688 0.29704716049221763 1.0 InChI=1S/C22H36N4O6/c1-11(2)5-15-21(31)25-9-13(27)8-18(25)20(30)24-16(6-12(3)4)22(32)26-10-14(28)7-17(26)19(29)23-15/h11-18,27-28H,5-10H2,1-4H3,(H,23,29)(H,24,30) 653.0;1061.0;753.0;696.0;696.0;1101.0;1349.0;958.0;1201.0;1113.0;1804.0;653.0;753.0;1614.0;610.0;710.0;1814.0 2 86.0601:[C]1([C][C][N][C]1)[O];86.0964:[C]([C])([C])[C][C][N];87.0631:[C]1([C][C][N][C]1)[O];114.0555:[C]1([C][C]N([C]1)[C]=O)[O];114.0916:[C]([C])([C])[C][C]N=[C][O];143.0815:[C]1([C][C](C(=N[C])[O])[N][C]1)[O];154.1236:[C]([C])([C])[C][C]C(N([C])[C][C])=O;170.068:[C]1([C][C](C(=[N])[O])N([C]1)C([C])=O)[O];181.0971:[C]([C])[C][C]N=C([C]1[C][C]([C][N]1)[O])[O];181.1343:[C]([C])([C])[C][C]N=C([C]1[C][C][C][N]1)[O];183.1501:[C]([C])([C])[C][C]([C]N1[C][C]([C][C]1)[O])[N];199.1442:[C]([C])([C])[C][C]N=C([C]1[C][C]([C][N]1)[O])[O];200.1476:[C]([C])([C])[C][C]N=C([C]1[C][C]([C][N]1)[O])[O];210.1134:[C]([C])([C])[C][C](C(N([C])[C]([C])C(=[N])[O])=O)[N];227.1394:[C]([C])([C])[C][C]C(N1[C][C]([C][C]1C(=[N])[O])[O])=O;228.1425:[C]([C])([C])[C][C]C(N1[C][C]([C][C]1C(=[N])[O])[O])=O;229.1449:[C]([C])([C])[C][C](C(N([C][C][O])[C]C(=[N])[O])=O)[N] 452.263484872 CNP0416892 C22H36N4O6 86.0601:[C4H7NO]+H+;86.0964:[C5H10N+H]+H+;87.0631:[C4H7NO+H]+H+;114.0555:[C5H7NO2]+H+;114.0916:[C6H11NO]+H+;143.0815:[C6H9N2O2+H]+H+;154.1236:[C9H15NO]+H+;170.068:[C7H9N2O3]+H+;181.0971:[C9H15N2O2-2H]+;181.1343:[C10H15N2O+H]+H+;183.1501:[C10H17N2O+H]+H+;199.1442:[C10H18N2O2]+H+;200.1476:[C10H18N2O2+H]+H+;210.1134:[C10H16N3O2]+;227.1394:[C11H18N2O3]+H+;228.1425:[C11H18N2O3+H]+H+;229.1449:[C10H16N3O3+2H]+H+ UHFFFAOYSA GFPWUVSZMLDPAF 95.42007761808576 86.0601_106.6;86.0964_18.6;87.0631_6.6;114.0555_23.3;114.0916_25.3;143.0815_9.3;154.1236_2.7;170.068_4.5;181.0971_7.3;181.1343_5.1;183.1501_4.1;199.1442_42.0;200.1476_5.3;210.1134_2.9;227.1394_999.0;228.1425_113.2;229.1449_6.5 17 20 339 339_CNP0416892 1.0 0.9541056942460716 InChI=1S/C22H36N4O6/c1-12(2)21(28)23-17-9-10-26(22(29)24-17)18-8-7-16(13(3)30-18)32-19-11-15(27)20(25(5)6)14(4)31-19/h9-10,12-16,18-20,27H,7-8,11H2,1-6H3,(H,23,24,28,29) 613.0;708.0;696.0;1213.0;808.0;1001.0;1070.0;305.0;1013.0;1013.0;865.0;710.0;610.0;610.0 2 86.0601:[C]([C])([C])C([N])=O;86.0964:[C]([C])[C]N([C])[C];87.0631:[C]([C][O])N([C])[C];114.0555:[C]([C])([C]([C][O])[N][C])[O];114.0916:[C]([C])[C]([C][O])N([C])[C];143.0815:[C]1([C])[C][C]([C][C](O1)O[C])[O];170.068:[C]1[C][C]([C]([C])O[C]1nc([n])[O])[O];181.0971:[c]1[c]c(=NC([C]([C])[C])=O)nc(n1)[O];199.1442:[C][C][C]([C][C])O[C]1[C][C]([C][C]([C])O1)[O];200.1476:[C][C][C]([C][C])O[C]1[C][C]([C][C]([C])O1)[O];210.1134:[C]1[C][C][C]([C])O[C]1n2[c][c]c(=[N])nc2[O];227.1394:[C]1[C][C]([C]([C])O[C]1)O[C]2[C][C]([C][C]([C])O2)[O];228.1425:[C]1[C][C]([C]([C])O[C]1)O[C]2[C][C]([C][C]([C])O2)[O];229.1449:[C]1[C][C]([C]([C])O[C]1)O[C]2[C][C]([C][C]([C])O2)[O] 452.263484872 CNP0432827 C22H36N4O6 86.0601:[C4H7NO]+H+;86.0964:[C5H11N]+H+;87.0631:[C4H9NO]+;114.0555:[C5H10NO2-2H]+;114.0916:[C6H13NO-H]+;143.0815:[C7H11O3]+;170.068:[C7H11N2O3-H]+;181.0971:[C8H10N3O2]+H+;199.1442:[C11H19O3]+;200.1476:[C11H19O3]+H+;210.1134:[C10H13N3O2+2H]+H+;227.1394:[C12H20O4-H]+;228.1425:[C12H20O4]+;229.1449:[C12H20O4]+H+ UHFFFAOYSA PPTPVGBUGCLOOV 91.04083940081776 86.0601_106.6;86.0964_18.6;87.0631_6.6;114.0555_23.3;114.0916_25.3;143.0815_9.3;170.068_4.5;181.0971_7.3;199.1442_42.0;200.1476_5.3;210.1134_2.9;227.1394_999.0;228.1425_113.2;229.1449_6.5 14 20 339 339_CNP0432827 0.6049287125134628 0.9432137071869466 InChI=1S/C22H36N4O6/c1-15(7-11-27)13-19(29)23-9-3-5-17-21(31)26-18(22(32)25-17)6-4-10-24-20(30)14-16(2)8-12-28/h13-14,17-18,27-28H,3-12H2,1-2H3,(H,23,29)(H,24,30)(H,25,32)(H,26,31) 696.0;796.0;653.0;896.0;896.0;808.0;1309.0;753.0;1521.0;810.0;918.0;610.0;710.0 2 86.0601:[C][C][C]N=[C][O];87.0631:[C][C][C]N=[C][O];114.0555:[C]([C][C]=[C]C(=[N])[O])[O];114.0916:[C]([C])N=C([C]=[C][C])[O];143.0815:[C]1([C])C(=N[C]([C])C(=N1)[O])[O];154.1236:[C][C][C]N=C([C]=C([C])[C][C])[O];170.068:[C]([C][C]N=[C][O])[C]([C][O])N=[C][O];181.0971:[C]([C])[C]1C(=N[C]([C][C][C])C(=N1)[O])[O];181.1343:[C]([C][C]N=C([C]=C([C])[C][C])[O])[C][N];199.1442:[C]([C][C])[C]1C(=N[C]([C][C][C])C(=N1)[O])[O];210.1134:[C]([C][C])[C]1C(=N[C]([C][C][C][N])C(=N1)[O])[O];227.1394:[C]([C][C]N=C([C]=C([C])[C][C][O])[O])[C]C(=[N])[O];228.1425:[C]([C][C]N=C([C]=C([C])[C][C][O])[O])[C]C(=[N])[O] 452.263484872 CNP0306634 C22H36N4O6 86.0601:[C4H7NO]+H+;87.0631:[C4H7NO+H]+H+;114.0555:[C5H7NO2]+H+;114.0916:[C6H9NO+2H]+H+;143.0815:[C6H8N2O2+2H]+H+;154.1236:[C9H14NO+H]+H+;170.068:[C7H10N2O3]+;181.0971:[C9H14N2O2-H]+;181.1343:[C10H14N2O+2H]+H+;199.1442:[C10H16N2O2+2H]+H+;210.1134:[C10H16N3O2]+;227.1394:[C11H18N2O3]+H+;228.1425:[C11H18N2O3+H]+H+ UHFFFAOYSA CNQCBOHTKBVCFM 90.00152515022086 86.0601_106.6;87.0631_6.6;114.0555_23.3;114.0916_25.3;143.0815_9.3;154.1236_2.7;170.068_4.5;181.0971_7.3;181.1343_5.1;199.1442_42.0;210.1134_2.9;227.1394_999.0;228.1425_113.2 13 20 339 339_CNP0306634 0.6211248779133787 0.8475094088998252 InChI=1S/C27H36N2O4/c1-17(25(31)28-16-20-10-7-15-33-20)21-11-13-27(3)14-12-22(18(2)23(27)24(21)30)29-26(32)19-8-5-4-6-9-19/h4-10,15,17-18,21-24,30H,11-14,16H2,1-3H3,(H,28,31)(H,29,32) 696.0;1509.0;796.0;1001.0;1101.0;1309.0;1409.0;1056.0;1001.0;1001.0;796.0;1044.0;1244.0;1201.0;696.0;1144.0;796.0;696.0 2 86.0601:[C]([C])C(=N[C])[O];86.0964:[C][C][C]([C][C])[N];87.0631:[C]([C])C(=N[C])[O];114.0555:[C]([C])([C][C][O])C(=[N])[O];114.0916:[C][C][C][C]([C])C(=[N])[O];124.1118:[C]1[C][C]([C]([C])[C][C]1[C])[N];136.1124:[C]1[C][C]([C]([C])[C]C1([C])[C])[N];143.0815:[c]1[c][c][c]c([c]1)[C]=N[C][C][C];153.1389:[C]1[C][C][C]([C])[C]([C][O])C1([C])[C];154.1236:[C]1[C][C][C]([C])[C]([C][O])C1([C])[C];181.0971:[c]1[c][c]oc1[C]N=C([C]([C])[C][C])[O];181.1343:[C]([C])C1([C])[C][C][C]([C]([C])[C]1)N=[C][O];183.1501:[C]([C])C1([C])[C][C][C]([C]([C])[C]1)N=[C][O];199.1442:[C]1[C][C]([C]([C])C(=[N])[O])[C]([C]C1([C])[C])[O];210.1134:[c]1[c][c]oc1[C]N=C([C]([C])[C]([C])[C][O])[O];227.1394:[c]1[c][c][c]c([c]1)C(=N[C]2[C][C]C([C])([C])[C][C]2)[O];228.1425:[c]1[c][c][c]c([c]1)C(=N[C]2[C][C][C]([C])[C][C]2[C])[O];229.1449:[c]1[c][c][c]c([c]1)C(=N[C]2[C][C][C]([C])[C][C]2[C])[O] 452.267507632 CNP0053025 C27H36N2O4 86.0601:[C4H7NO]+H+;86.0964:[C5H9N+2H]+H+;87.0631:[C4H7NO+H]+H+;114.0555:[C5H8NO2]+;114.0916:[C6H10NO+H]+H+;124.1118:[C8H13N]+H+;136.1124:[C9H15N-H]+;143.0815:[C10H9N]+;153.1389:[C10H17O]+;154.1236:[C10H17O]+H+;181.0971:[C10H13NO2+H]+H+;181.1343:[C11H18NO]+H+;183.1501:[C11H18NO+2H]+H+;199.1442:[C11H18NO2+2H]+H+;210.1134:[C11H15NO3]+H+;227.1394:[C15H18NO-H]+;228.1425:[C15H19NO-H]+;229.1449:[C15H19NO]+ UHFFFAOYSA PSPCYOAUXCCQOO 80.8694135792793 86.0601_106.6;86.0964_18.6;87.0631_6.6;114.0555_23.3;114.0916_25.3;124.1118_3.1;136.1124_24.0;143.0815_9.3;153.1389_14.7;154.1236_2.7;181.0971_7.3;181.1343_5.1;183.1501_4.1;199.1442_42.0;210.1134_2.9;227.1394_999.0;228.1425_113.2;229.1449_6.5 18 20 339 339_CNP0053025 0.5931707225332988 0.8470550419732492 InChI=1S/C22H36N4O6/c1-13(2)23-20(27)26(29)19-22(5,6)24(21(28)25(19)14(3)4)12-15-10-16(30-7)18(32-9)17(11-15)31-8/h10-11,13-14,19,29H,12H2,1-9H3,(H,23,27) 305.0;305.0;1323.0;1224.0;2077.0;1158.0;305.0;1529.0;1729.0;653.0;653.0;1553.0;1058.0;958.0;958.0 2 86.0601:[C]([C])([C])N=[C][O];87.0631:[C]([C])([C])N=[C][O];114.0555:[C]([C])([C])[C]N([C][O])[O];143.0815:c([c])(c([c]O[C])O[C])O[C];154.1236:c([c])([c][c]O[C])[C][N][C]([C])[C];170.068:[C]([C])([C])N([C]N(C(=[N])[O])[O])[C]=O;181.0971:c1([c]c(c(c([c]1)O[C])O[C])O[C])[C];181.1343:[C]([C])([C])N1[C]C([C])([C])N([C][c])C1=O;183.1501:[C]([C])([C])N1[C]C([C])([C])N([C][c])C1=O;199.1442:[C]([C])([C])N1[C](C([C])([C])N([C])C1=O)[N][O];200.1476:[C]([C])([C])N1[C](C([C])([C])N([C])C1=O)[N][O];210.1134:c1([c]c(c(c([c]1)O[C])O[C])O[C])[C][N][C];227.1394:[C]([C])([C])N=C(N([C]C([C])([C])N([C])[C]=O)[O])[O];228.1425:[C]([C])([C])N=C(N([C]C([C])([C])N([C])[C]=O)[O])[O];229.1449:[C]([C])([C])N=C(N([C]C([C])([C])N([C])[C]=O)[O])[O] 452.263484872 CNP0180282 C22H36N4O6 86.0601:[C4H8NO]+;87.0631:[C4H8NO]+H+;114.0555:[C5H9NO2-H]+;143.0815:[C7H10O3]+H+;154.1236:[C9H13NO+2H]+H+;170.068:[C6H10N3O3-2H]+;181.0971:[C10H13O3]+;181.1343:[C10H16N2O]+H+;183.1501:[C10H16N2O+2H]+H+;199.1442:[C9H17N3O2]+;200.1476:[C9H17N3O2]+H+;210.1134:[C11H13NO3+2H]+H+;227.1394:[C10H18N3O3-H]+;228.1425:[C10H18N3O3]+;229.1449:[C10H18N3O3]+H+ UHFFFAOYSA IIPBBDRKHLNOTE 80.82605785187833 86.0601_106.6;87.0631_6.6;114.0555_23.3;143.0815_9.3;154.1236_2.7;170.068_4.5;181.0971_7.3;181.1343_5.1;183.1501_4.1;199.1442_42.0;200.1476_5.3;210.1134_2.9;227.1394_999.0;228.1425_113.2;229.1449_6.5 15 20 339 339_CNP0180282 0.5741309052236144 0.8360010098760892 InChI=1S/C26H33FN4O2/c1-18-3-5-20(6-4-18)17-31-14-13-23-25(31)26(33)29-16-22(30(23)2)11-12-24(32)28-15-19-7-9-21(27)10-8-19/h3-10,22-23,25H,11-17H2,1-2H3,(H,28,32)(H,29,33) 696.0;1058.0;796.0;1058.0;2077.0;1977.0;1058.0;348.0;958.0;1058.0;1158.0;958.0;970.0;970.0;753.0 2 86.0601:[C]([C])C(=N[C])[O];86.0964:[C][C][C]([C])[N][C];87.0631:[C]([C])C(=N[C])[O];114.0916:[C]([C][C][C])C(=N[C])[O];124.1118:[c]([c][c][C])[c][C][N][C][C];136.1124:[c]([c][c][C])c([c])[C][N][C][C];143.0815:[C]([C][C][C]N=[C][O])C(=[N])[O];181.0971:[c]1[c]c([c][c]c1F)[C]N=C([C][C])[O];181.1343:[C][C][C]1[C]N=C([C][C]([C][C])N1[C])[O];183.1501:[C][C][C]1[C]N=C([C][C]([C][C])N1[C])[O];199.1442:[C]([C][C]1[C]N=C([C][C]N1[C])[O])C(=[N])[O];210.1134:[C]([C][C]1[C]N=C([C][C]([C])N1[C])[O])C(=[N])[O];227.1394:[c]1[c]c([C])[c][c]c1[C]N2[C][C][C]([C]2[C]=[N])[N][C];228.1425:[c]1[c]c([C])[c][c]c1[C]N2[C][C][C]([C]2[C]=[N])[N][C];229.1449:[c]1[c]c([C])[c][c]c1[C]N2[C][C][C][C]2C(=N[C])[O] 452.258754516 CNP0352823 C26H33FN4O2 86.0601:[C4H7NO]+H+;86.0964:[C5H10N+H]+H+;87.0631:[C4H7NO+H]+H+;114.0916:[C6H10NO+H]+H+;124.1118:[C8H11N+2H]+H+;136.1124:[C9H12N+H]+H+;143.0815:[C6H9N2O2+H]+H+;181.0971:[C10H11FNO]+H+;181.1343:[C10H17N2O]+;183.1501:[C10H17N2O+H]+H+;199.1442:[C9H14N3O2+2H]+H+;210.1134:[C10H16N3O2]+;227.1394:[C14H17N3]+;228.1425:[C14H17N3]+H+;229.1449:[C14H18N2O-H]+ UHFFFAOYSA UPDIQJDTZDXHOA 79.7712812511745 86.0601_106.6;86.0964_18.6;87.0631_6.6;114.0916_25.3;124.1118_3.1;136.1124_24.0;143.0815_9.3;181.0971_7.3;181.1343_5.1;183.1501_4.1;199.1442_42.0;210.1134_2.9;227.1394_999.0;228.1425_113.2;229.1449_6.5 15 20 339 339_CNP0352823 0.6298608124414393 0.7751729354853458 InChI=1S/C27H36N2O4/c1-4-16-15-29-8-6-18-12-26(32-2)25(31)13-21(18)23(29)10-19(16)9-22-20-14-27(33-3)24(30)11-17(20)5-7-28-22/h11-14,16,19,22-23,28,30-31H,4-10,15H2,1-3H3 808.0;1449.0;708.0;708.0;1001.0;1244.0;1044.0;1201.0;1772.0 2 86.0964:[C]([C])[C][C][N][C];124.1118:[C]([C])[C]1[C][N][C][C][C]1[C];136.1124:[C]([C])[C]1[C]N([C])[C][C][C]1[C];153.1389:[C]([C])[C]1[C]N([C][C])[C][C][C]1[C];181.0971:c1([C])[c]c(c([c]c1[C]([C])[N])O[C])[O];200.1476:[C]([C])[C]1[C]N2[C][C]c([c])c([c])[C]2[C][C]1[C];227.1394:[C]([C])[C]1[C]N2[C][C]c3[c][c]c([c]c3[C]2[C][C]1)[O];228.1425:[C]([C])[C]1[C]N2[C][C]c3[c][c]c([c]c3[C]2[C][C]1)[O];229.1449:[C]([C])[C]1[C]N2[C][C]c3[c][c]c([c]c3[C]2[C][C]1)[O] 452.267507632 CNP0247847 C27H36N2O4 86.0964:[C5H10N+H]+H+;124.1118:[C8H14N]+;136.1124:[C9H16N-2H]+;153.1389:[C10H18N]+H+;181.0971:[C10H12NO2+2H]+H+;200.1476:[C14H20N-2H]+;227.1394:[C15H18NO-H]+;228.1425:[C15H18NO]+;229.1449:[C15H18NO]+H+ UHFFFAOYSA QBNRQKFLWJOWBD 73.96706167145108 86.0964_18.6;124.1118_3.1;136.1124_24.0;153.1389_14.7;181.0971_7.3;200.1476_5.3;227.1394_999.0;228.1425_113.2;229.1449_6.5 9 20 339 339_CNP0247847 0.575105249439087 0.7456824488984638 InChI=1S/C24H33N7S/c32-24(28-21-5-2-1-3-6-21)27-16-22-15-19-7-10-31(22)18-20(19)17-29-11-13-30(14-12-29)23-25-8-4-9-26-23/h1-6,8-9,19-20,22H,7,10-18H2,(H2,27,28,32)/p+1 2036.0;1058.0;1731.0;653.0;710.0;1015.0;1673.0;958.0;2120.0;710.0;1015.0;968.0;968.0 2 86.0601:[C]([C])[N]c([n+])[n];86.0964:[C][C]N([C][C])[C];114.0916:[C]1[C][N][C][C]N1[c][n+];124.1118:[C]1[C][C]2[C][C]([C])N1[C][C]2;136.1124:[C]1[C][C]2[C][C]([C])N1[C][C]2[C];153.1389:[C]1[C][C]2[C][C]([C])N1[C][C]2[C][N];154.1236:[C]1[C]N([C][C]N1c([n+][c])[n])[C];170.068:[C]1[C][C][C][C]([C]N=C([N])[S])[N]1;181.1343:[C]1[C]N([C][C]N1c([n+][c])n[c])[C][C];210.1134:[C]1[C][C]2[C][C]([C]N=C([N])[S])N1[C][C]2[C];227.1394:[C]1[C][C]2[C][C]([C]N=C([N])[S])N1[C][C]2[C][N];228.1425:[c]1[c][c][c]c([c]1)[N][C]=N[C][C]2[C][C][C][C]N2[C];229.1449:[c]1[c][c][c]c([c]1)[N][C]=N[C][C]2[C][C][C][C]N2[C] 452.2590915080901 CNP0045098 C24H34N7S+ 86.0601:[C3H5N3+2H]+H+;86.0964:[C5H10N+H]+H+;114.0916:[C5H9N3+2H]+H+;124.1118:[C8H13N]+H+;136.1124:[C9H15N-H]+;153.1389:[C9H15N2+H]+H+;154.1236:[C7H12N4+H]+H+;170.068:[C7H12N3S]+;181.1343:[C9H14N4+2H]+H+;210.1134:[C10H17N3S-H]+;227.1394:[C10H17N4S+H]+H+;228.1425:[C14H18N3]+;229.1449:[C14H18N3]+H+ UHFFFAOYSA XEKISICUZGMENQ 71.15307715233568 86.0601_106.6;86.0964_18.6;114.0916_25.3;124.1118_3.1;136.1124_24.0;153.1389_14.7;154.1236_2.7;170.068_4.5;181.1343_5.1;210.1134_2.9;227.1394_999.0;228.1425_113.2;229.1449_6.5 13 20 339 339_CNP0045098 0.5473597355526397 0.7439677387344726 InChI=1S/C27H36N2O4/c1-25(2)17-22(29-24(31)19-8-5-4-6-9-19)27(14-13-26(3,32)16-21(25)27)12-11-23(30)28-18-20-10-7-15-33-20/h4-10,15,21-22,32H,11-14,16-18H2,1-3H3,(H,28,30)(H,29,31) 696.0;1144.0;1509.0;1044.0;796.0;1044.0;1672.0;1144.0;1044.0;1044.0;1101.0;1244.0 2 86.0601:[C][C]C(=N[C])[O];86.0964:[C]([C][C]([C])[C])[N];87.0631:[C][C]C(=N[C])[O];114.0555:[c]([C]N=C([C])[O])o[c];114.0916:[C]([C][C]([C])[C])N=[C][O];153.1389:[C]1[C]C([C])([C][C]([C]([C])[C])[C]1)[O];154.1236:[C]1[C]C([C])([C][C]([C]([C])[C])[C]1)[O];181.0971:[C]([C]C(=[N])[O])[C]1[C][C]C([C])([C][C]1)[O];199.1442:[C]([C]C(=N[C])[O])[C]1[C][C]C([C])([C][C]1)[O];227.1394:[c]1[c][c][c]c([c]1)C(=N[C]2[C]C([C])([C])[C][C]2[C])[O];228.1425:[c]1[c][c][c]c([c]1)C(=N[C]2[C]C([C])([C])[C][C]2[C])[O];229.1449:[c]1[c][c][c]c([c]1)C(=N[C]2[C]C([C])([C])[C][C]2[C])[O] 452.267507632 CNP0069901 C27H36N2O4 86.0601:[C4H7NO]+H+;86.0964:[C5H9N+2H]+H+;87.0631:[C4H7NO+H]+H+;114.0555:[C5H6NO2+H]+H+;114.0916:[C6H10NO+H]+H+;153.1389:[C10H17O]+;154.1236:[C10H17O]+H+;181.0971:[C10H16NO2-H]+;199.1442:[C11H18NO2+2H]+H+;227.1394:[C15H18NO-H]+;228.1425:[C15H18NO]+;229.1449:[C15H18NO]+H+ UHFFFAOYSA HZSYMCOGQGBCIL 70.98945937539513 86.0601_106.6;86.0964_18.6;87.0631_6.6;114.0555_23.3;114.0916_25.3;153.1389_14.7;154.1236_2.7;181.0971_7.3;199.1442_42.0;227.1394_999.0;228.1425_113.2;229.1449_6.5 12 20 339 339_CNP0069901 0.5573763032232237 0.7253623952619974 InChI=1S/C27H36N2O4/c1-17-5-4-6-20-15-23-24(25(31)27(17,20)3)22(26(32)33-23)16-28-11-13-29(14-12-28)21-9-7-19(8-10-21)18(2)30/h6-10,17,22-25,31H,4-5,11-16H2,1-3H3 1058.0;1404.0;2034.0;1934.0;1101.0;696.0;796.0;1001.0;1156.0;1504.0;1201.0;1101.0;1201.0;796.0 2 86.0964:[C][C]N([C][C])[C];114.0555:[C]([C]N([C])[C])C(=O)[O];124.1118:[c]([c])c([c])N([C][C])[C][C];136.1124:[c]([c])c([c][c])N([C][C])[C][C];143.0815:[C]1([C])[C]([C]([C])OC1=O)[C][O];153.1389:[C]1[C][C]=C([C])C([C])([C]1[C])[C][O];154.1236:[C]1[C][C]=C([C])C([C])([C]1[C])[C][O];181.0971:[C]1[C]N([C][C][N]1)[C][C]2[C][C]OC2=O;181.1343:[C]1[C][C]=C2[C][C]([C][C](C2([C])[C]1)[O])[O];183.1501:[C]([C])=C([C][C][O])C([C])([C]([C])[C])[C][O];210.1134:[C]([C])=C1[C][C]2[C]([C]([C])C(=O)O2)[C]([C]1[C])[O];227.1394:[C]1[C]N([C][C][N]1)[C][C]2[C]([C]([C])OC2=O)[C][O];228.1425:[C]1[C]N([C][C][N]1)[C][C]2[C]([C]([C])OC2=O)[C][O];229.1449:[c]1[c]c([c][c]c1N2[C][C]N([C][C]2)[C][C])C([C])=O 452.267507632 CNP0377313 C27H36N2O4 86.0964:[C5H10N+H]+H+;114.0555:[C5H7NO2]+H+;124.1118:[C8H11N+2H]+H+;136.1124:[C9H12N+H]+H+;143.0815:[C7H9O3+H]+H+;153.1389:[C10H16O]+H+;154.1236:[C10H16O+H]+H+;181.0971:[C9H13N2O2]+;181.1343:[C11H15O2+H]+H+;183.1501:[C11H17O2+H]+H+;210.1134:[C12H15O3+2H]+H+;227.1394:[C11H17N2O3+H]+H+;228.1425:[C11H17N2O3+2H]+H+;229.1449:[C14H18N2O-H]+ UHFFFAOYSA KSGJBVQUBIUZTG 69.2141360571404 86.0964_18.6;114.0555_23.3;124.1118_3.1;136.1124_24.0;143.0815_9.3;153.1389_14.7;154.1236_2.7;181.0971_7.3;181.1343_5.1;183.1501_4.1;210.1134_2.9;227.1394_999.0;228.1425_113.2;229.1449_6.5 14 20 339 339_CNP0377313 0.5466247160313289 0.669984034294828 InChI=1S/C29H32N4O/c1-2-18-17-33-14-12-29(22-8-4-6-10-24(22)32-28(29)34)26(33)16-19(18)15-25-27-21(11-13-30-25)20-7-3-5-9-23(20)31-27/h2-10,19,25-26,30-31H,11-17H2,1H3,(H,32,34) 1592.0;1922.0;1101.0;1044.0;653.0;1244.0;1506.0;1549.0;1406.0;1506.0;1308.0;1614.0;1714.0;1101.0 2 86.0964:[C]([C])N([C])[C][C];114.0555:[c]1[c][c]c(c([C])[c])[c][c]1;124.1118:[C]([C])=C1[C][N][C][C][C]1[C];136.1124:[C]([C])=C1[C]N([C][C])[C][C][C]1;143.0815:[c]1[c][c]c2c([C][C])[c]nc2[c]1;153.1389:[C]([C])=C1[C]N([C][C])[C][C][C]1[C];181.0971:[c]1[c][c]c2c([C][C])c([C][C][C])nc2[c]1;181.1343:[C]([C])=[C][C]N1[C][C][C]([C]1[C])C(=[N])[O];199.1442:[c]1[c][c]c2c([C][C])c([C][C][C][C])nc2[c]1;200.1476:[c]1[c][c]c2c([C][C])c([C][C][C][C])nc2[c]1;210.1134:[c]1[c][c]c2c3[C][C][N][C]([C][C][C])c3nc2[c]1;227.1394:[C]([C])=[C][C]N1[C][C]C(c2[c][c][c][c][c]2)([C]1)[C][O];228.1425:[C]([C])=[C][C]N1[C][C]C(c2[c][c][c][c][c]2)([C]1)[C][O];229.1449:[c]1[c][c]c2c([c]1)N=C(C32[C][C][N][C]3[C][C][C])[O] 452.257611644 CNP0078922 C29H32N4O 86.0964:[C5H9N+2H]+H+;114.0555:[C9H6]+;124.1118:[C8H12N+H]+H+;136.1124:[C9H14N]+;143.0815:[C10H9N]+;153.1389:[C10H16N+2H]+H+;181.0971:[C13H13N-2H]+;181.1343:[C10H14N2O+2H]+H+;199.1442:[C14H15N+H]+H+;200.1476:[C14H15N+2H]+H+;210.1134:[C14H14N2]+;227.1394:[C15H16NO]+H+;228.1425:[C15H16NO+H]+H+;229.1449:[C14H15N2O+H]+H+ UHFFFAOYSA LZNUCWPZLBKGBS 63.92992855529072 86.0964_18.6;114.0555_23.3;124.1118_3.1;136.1124_24.0;143.0815_9.3;153.1389_14.7;181.0971_7.3;181.1343_5.1;199.1442_42.0;200.1476_5.3;210.1134_2.9;227.1394_999.0;228.1425_113.2;229.1449_6.5 14 20 339 339_CNP0078922 0.5299127587312822 0.6510024467318053 InChI=1S/C29H32N4O/c1-20(2)14-25-24-11-6-12-27-28(24)23(19-33(27)18-22-10-7-13-30-16-22)15-26(32-25)29(34)31-17-21-8-4-3-5-9-21/h3-13,16,19-20,25-26,32H,14-15,17-18H2,1-2H3,(H,31,34) 1101.0;653.0;1058.0;1922.0;2141.0;2141.0;1013.0;1920.0;1920.0;2020.0;958.0;1058.0;2120.0;1938.0;1838.0;1244.0 2 86.0601:[C]([C])C(=N[C])[O];86.0964:[C]([C])([C])[C][C][N];87.0631:[C]([C])(C(=[N])[O])[N];114.0555:[c]1[c][c][c]c(c([C])[c])[c]1;124.1118:[c]([c])[c][C]([C][C]([C])[C])[N];136.1124:[c]([c][c])[c][C]([C][C]([C])[C])[N];143.0815:[c]1[c][c][c]c([c]1)[C]N=[C][C][C];181.0971:[c]([c])[c][C]n1[c]c([C])c2[c][c][c][c]c21;181.1343:[C]([C])([C])[C][C][N][C]C(=N[C][c][c])[O];183.1501:[C]([C])([C])[C][C][N][C]([C])C(=N[C][c])[O];199.1442:[c]1[c][c]c2c(c([C])[c]n2)c1[C][C][C]([C])[C];200.1476:[c]1[c][c]c2c(c([C])[c]n2)c1[C][C][C]([C])[C];210.1134:[c]1[c][c]c2c(c([C])[c]n2[C]c([c])[c]n[c])[c]1;227.1394:[c]1[c][c][c]c2[c][C][C]([C][O])[N][C]([C][C]([C])[C])c12;228.1425:[c]1[c][c][c]c2[c][C][C]([C][O])[N][C]([C][C]([C])[C])c12;229.1449:[c]1[c][c][c]c([c]1)[C]N=C([C]([C])[N][C][C][C][C])[O] 452.257611644 CNP0014090 C29H32N4O 86.0601:[C4H6NO+H]+H+;86.0964:[C5H11N]+H+;87.0631:[C3H5N2O+H]+H+;114.0555:[C9H6]+;124.1118:[C8H13N]+H+;136.1124:[C9H14N]+;143.0815:[C10H9N]+;181.0971:[C13H10N]+H+;181.1343:[C10H16N2O]+H+;183.1501:[C10H17N2O+H]+H+;199.1442:[C14H16N]+H+;200.1476:[C14H16N+H]+H+;210.1134:[C14H11N2+2H]+H+;227.1394:[C15H18NO-H]+;228.1425:[C15H18NO]+;229.1449:[C14H19N2O-2H]+ UHFFFAOYSA WVVMDRHYGOOTNP 62.1187039967126 86.0601_106.6;86.0964_18.6;87.0631_6.6;114.0555_23.3;124.1118_3.1;136.1124_24.0;143.0815_9.3;181.0971_7.3;181.1343_5.1;183.1501_4.1;199.1442_42.0;200.1476_5.3;210.1134_2.9;227.1394_999.0;228.1425_113.2;229.1449_6.5 16 20 339 339_CNP0014090 0.5258723656683741 0.6510024467318053 InChI=1S/C29H32N4O/c1-20(2)15-25-24-9-6-10-27-28(24)23(19-33(27)18-22-11-13-30-14-12-22)16-26(32-25)29(34)31-17-21-7-4-3-5-8-21/h3-14,19-20,25-26,32H,15-18H2,1-2H3,(H,31,34) 1101.0;653.0;1058.0;1922.0;2141.0;2141.0;1013.0;1920.0;1920.0;2020.0;958.0;1058.0;2120.0;1938.0;1838.0;1244.0 2 86.0601:[C]([C])C(=N[C])[O];86.0964:[C]([C])([C])[C][C][N];87.0631:[C]([C])(C(=[N])[O])[N];114.0555:[c]1[c][c][c]c(c([C])[c])[c]1;124.1118:[c]([c])[c][C]([C][C]([C])[C])[N];136.1124:[c]([c][c])[c][C]([C][C]([C])[C])[N];143.0815:[c]1[c][c][c]c([c]1)[C]N=[C][C][C];181.0971:[c]1[c][c]c2c(c([C])[c]n2[C]c([c])[c])[c]1;181.1343:[C]([C])([C])[C][C][N][C]C(=N[C][c][c])[O];183.1501:[C]([C])([C])[C][C][N][C]([C])C(=N[C][c])[O];199.1442:[c]1[c][c]c2c(c([C])[c]n2)c1[C][C][C]([C])[C];200.1476:[c]1[c][c]c2c(c([C])[c]n2)c1[C][C][C]([C])[C];210.1134:[c]1[c]c([c][c]n1)[C]n2[c]c([C])c([c][c])c2[c];227.1394:[c]1[c][c][c]c2[c][C][C]([C][O])[N][C]([C][C]([C])[C])c12;228.1425:[c]1[c][c][c]c2[c][C][C]([C][O])[N][C]([C][C]([C])[C])c12;229.1449:[c]1[c][c][c]c([c]1)[C]N=C([C]([C])[N][C][C][C][C])[O] 452.257611644 CNP0141443 C29H32N4O 86.0601:[C4H6NO+H]+H+;86.0964:[C5H11N]+H+;87.0631:[C3H5N2O+H]+H+;114.0555:[C9H6]+;124.1118:[C8H13N]+H+;136.1124:[C9H14N]+;143.0815:[C10H9N]+;181.0971:[C13H10N]+H+;181.1343:[C10H16N2O]+H+;183.1501:[C10H17N2O+H]+H+;199.1442:[C14H16N]+H+;200.1476:[C14H16N+H]+H+;210.1134:[C14H11N2+2H]+H+;227.1394:[C15H18NO-H]+;228.1425:[C15H18NO]+;229.1449:[C14H19N2O-2H]+ UHFFFAOYSA UKBGCVSFOHJGPP 62.1187039967126 86.0601_106.6;86.0964_18.6;87.0631_6.6;114.0555_23.3;124.1118_3.1;136.1124_24.0;143.0815_9.3;181.0971_7.3;181.1343_5.1;183.1501_4.1;199.1442_42.0;200.1476_5.3;210.1134_2.9;227.1394_999.0;228.1425_113.2;229.1449_6.5 16 20 339 339_CNP0141443 0.5267050431962339 0.6485893878275736 InChI=1S/C27H36N2O4/c1-4-16-15-29-8-6-18-12-26(32-2)27(33-3)14-21(18)23(29)10-19(16)9-22-20-13-25(31)24(30)11-17(20)5-7-28-22/h11-14,16,19,22-23,28,30-31H,4-10,15H2,1-3H3 1449.0;1213.0;1113.0;1013.0;1001.0;1244.0;1044.0;1877.0;1772.0 2 86.0964:[C]([C])[C][C][N][C];124.1118:[C]([C])[C]1[C][N][C][C][C]1[C];136.1124:[C]([C])[C]1[C]N([C])[C][C][C]1[C];153.1389:[C]([C])[C]1[C]N([C][C])[C][C][C]1[C];181.0971:[C]([C][c][c]c(c([c])O[C])O[C])[N][C];200.1476:[C]([C])[C]1[C]N2[C][C]c([c])c([c])[C]2[C][C]1[C];227.1394:[C]([C])[C]([C])[C][C][C]1c2[c]c([c][c]c2[C][C][N]1)[O];228.1425:[C]([C])[C]([C])[C][C][C]1c2[c]c([c][c]c2[C][C][N]1)[O];229.1449:[C]([C])[C]([C])[C][C][C]1c2[c]c([c][c]c2[C][C][N]1)[O] 452.267507632 CNP0176690 C27H36N2O4 86.0964:[C5H10N+H]+H+;124.1118:[C8H14N]+;136.1124:[C9H16N-2H]+;153.1389:[C10H18N]+H+;181.0971:[C10H14NO2]+H+;200.1476:[C14H20N-2H]+;227.1394:[C15H19NO-2H]+;228.1425:[C15H19NO-H]+;229.1449:[C15H19NO]+ UHFFFAOYSA HGQNZTBYUKKJLH 61.88844972877379 86.0964_18.6;124.1118_3.1;136.1124_24.0;153.1389_14.7;181.0971_7.3;200.1476_5.3;227.1394_999.0;228.1425_113.2;229.1449_6.5 9 20 339 339_CNP0176690 0.5310883228694875 0.4685757681770519 InChI=1S/C25H33FN6O/c26-21-4-3-5-22(15-21)29-25(33)28-16-23-14-19-7-9-32(23)18-20(19)17-30-10-12-31(13-11-30)24-6-1-2-8-27-24/h1-6,8,15,19-20,23H,7,9-14,16-18H2,(H2,28,29,33) 1670.0;1058.0;1058.0;2120.0;1058.0;1713.0;653.0;710.0;1015.0;610.0;810.0 2 86.0601:[C]([C])[C]N=[C][O];86.0964:[C][C]N([C][C])[C];87.0631:[C][C]N=C([N])[O];124.1118:[C]1[C][C]2[C][C]([C])N1[C][C]2;136.1124:[C]1[C][C]2[C][C]([C])N1[C][C]2[C];153.1389:[C]1[C][C]2[C][C]([C])N1[C][C]2[C][N];181.1343:[C]1[C][C]2[C][C]([C]N=[C][O])N1[C][C]2[C];183.1501:[C]1[C][C]2[C][C]([C]N=[C][O])N1[C][C]2[C];210.1134:[c]1[c][c]c([c]c1F)[N]C(=N[C][C]([C])[N])[O];227.1394:[C]1[C][C][C][C]([C]N=C([N][c][c][c]F)[O])N1[C];229.1449:[c]([c])c(n[c][c])N1[C][C]N([C][C]1)[C][C]([C])[C][C] 452.2699878960001 CNP0012537 C25H33FN6O 86.0601:[C4H6NO+H]+H+;86.0964:[C5H10N+H]+H+;87.0631:[C3H5N2O+H]+H+;124.1118:[C8H13N]+H+;136.1124:[C9H15N-H]+;153.1389:[C9H15N2+H]+H+;181.1343:[C10H16N2O]+H+;183.1501:[C10H16N2O+2H]+H+;210.1134:[C10H11FN3O+H]+H+;227.1394:[C11H15FN3O+2H]+H+;229.1449:[C14H20N3-H]+ UHFFFAOYSA KTYZSAFUPWLASV 44.71153616940845 86.0601_106.6;86.0964_18.6;87.0631_6.6;124.1118_3.1;136.1124_24.0;153.1389_14.7;181.1343_5.1;183.1501_4.1;210.1134_2.9;227.1394_999.0;229.1449_6.5 11 20 339 339_CNP0012537 0.45718102019415374 0.2077026291233398 InChI=1S/C25H33N5O3/c1-29-20(7-10-23(31)27-15-19-4-3-12-26-14-19)16-28-25(32)24-22(29)11-13-30(24)17-18-5-8-21(33-2)9-6-18/h3-6,8-9,12,14,20,22,24H,7,10-11,13,15-17H2,1-2H3,(H,27,31)(H,28,32)/p+1 696.0;958.0;1058.0;796.0;1113.0;1058.0;2077.0;1058.0;1366.0;958.0;1058.0;1158.0 2 86.0601:[C]([C])C(=N[C])[O];86.0964:[C][C][C]([C])[N][C];87.0631:[C]([C])C(=N[C])[O];114.0916:[C]([C][C][C])C(=N[C])[O];136.1124:[c][c]c([c])[C]N1[C][C][C][C]1;143.0815:[C]([C][C][C]N=[C][O])C(=[N])[O];181.0971:[C]([C][C]1[C]N=C([C][C]N1[C])[O])[C][O];181.1343:[C][C][C]1[C]N=C([C][C]([C][C])N1[C])[O];183.1501:[C][C][C]1[C]N=C([C][C]([C][C])N1[C])[O];199.1442:[C]([C][C]1[C]N=C([C][C]N1[C])[O])C(=[N])[O];210.1134:[C]([C][C]1[C]N=C([C][C]([C])N1[C])[O])C(=[N])[O];229.1449:[c]1[c]c([c][c]c1O[C])[C]N2[C][C][C][C]2[C]=N[C] 452.26561636809 CNP0114281 C25H34N5O3+ 86.0601:[C4H7NO]+H+;86.0964:[C5H10N+H]+H+;87.0631:[C4H7NO+H]+H+;114.0916:[C6H10NO+H]+H+;136.1124:[C9H11N+2H]+H+;143.0815:[C6H9N2O2+H]+H+;181.0971:[C9H14N2O2-H]+;181.1343:[C10H17N2O]+;183.1501:[C10H17N2O+H]+H+;199.1442:[C9H14N3O2+2H]+H+;210.1134:[C10H16N3O2]+;229.1449:[C14H15N2O+H]+H+ UHFFFAOYSA LASSUXZRPXFCIW 19.819000992429565 86.0601_106.6;86.0964_18.6;87.0631_6.6;114.0916_25.3;136.1124_24.0;143.0815_9.3;181.0971_7.3;181.1343_5.1;183.1501_4.1;199.1442_42.0;210.1134_2.9;229.1449_6.5 12 20 339 339_CNP0114281 0.4008630470818306 0.1852312350982042 InChI=1S/C27H36N2O4/c1-18-13-19(2)15-20(14-18)28-25(30)17-29-12-11-27(31)10-6-5-7-23(27)26(29)22-9-8-21(32-3)16-24(22)33-4/h8-9,13-16,23,26,31H,5-7,10-12,17H2,1-4H3,(H,28,30) 1466.0;1266.0;1058.0;1920.0;765.0;1934.0;653.0;1201.0;1672.0;1058.0;1158.0 2 86.0601:[C]([C])[N][C][C][O];87.0631:C([C][N][C])(=[N])[O];143.0815:c1([C])[c]c([C])[c]c([c]1)N=[C][C];153.1389:[C]1[C][C][C]([C][c])C([C]1)([C][C])[O];154.1236:[C]1[C][C][C]2[C][N][C][C]C2([C]1)[O];181.0971:[c]1[c]c([c]c(c1[C][N][C])O[C])O[C];181.1343:[C]1[C][C][C]2[C]([c])N([C][C]C2([C]1)[O])[C];199.1442:[C]1[C][C][C]C([C]1)([C][C][N][C]C(=[N])[O])[O];200.1476:[C]1[C][C][C]C([C]1)([C][C][N][C]C(=[N])[O])[O];210.1134:[c]1[c]c([c]c(c1[C][N][C][C][O])O[C])O[C];229.1449:[C]([C])N([C]C(=Nc1[c]c([C])[c]c([C])[c]1)[O])[C][c] 452.26750763199993 CNP0291026 C27H36N2O4 86.0601:[C4H7NO]+H+;87.0631:[C3H5N2O+H]+H+;143.0815:[C10H10N-H]+;153.1389:[C10H15O+H]+H+;154.1236:[C9H15NO]+H+;181.0971:[C10H12NO2+2H]+H+;181.1343:[C11H17NO+H]+H+;199.1442:[C10H17N2O2+H]+H+;200.1476:[C10H17N2O2+2H]+H+;210.1134:[C11H13NO3+2H]+H+;229.1449:[C14H17N2O]+ UHFFFAOYSA SWUSAVNHNHUGGN 17.674778830364538 86.0601_106.6;87.0631_6.6;143.0815_9.3;153.1389_14.7;154.1236_2.7;181.0971_7.3;181.1343_5.1;199.1442_42.0;200.1476_5.3;210.1134_2.9;229.1449_6.5 11 20 339 339_CNP0291026 0.3698446117624389 0.1852312350982042 InChI=1S/C27H36N2O4/c1-18-13-19(2)15-21(14-18)28-25(30)17-29-12-11-27(31)10-6-5-7-22(27)26(29)20-8-9-23(32-3)24(16-20)33-4/h8-9,13-16,22,26,31H,5-7,10-12,17H2,1-4H3,(H,28,30) 1466.0;1266.0;1058.0;1920.0;765.0;1934.0;653.0;1201.0;1672.0;1058.0;1158.0 2 86.0601:[C]([C])[N][C][C][O];87.0631:C([C][N][C])(=[N])[O];143.0815:c1([C])[c]c([C])[c]c([c]1)N=[C][C];153.1389:[C]1[C][C][C]([C][c])C([C]1)([C][C])[O];154.1236:[C]1[C][C][C]2[C][N][C][C]C2([C]1)[O];181.0971:[c]1[c]c([c]c(c1O[C])O[C])[C][N][C];181.1343:[C]1[C][C][C]2[C]([c])N([C][C]C2([C]1)[O])[C];199.1442:[C]1[C][C][C]C([C]1)([C][C][N][C]C(=[N])[O])[O];200.1476:[C]1[C][C][C]C([C]1)([C][C][N][C]C(=[N])[O])[O];210.1134:[c]1[c]c([c]c(c1O[C])O[C])[C][N][C][C][O];229.1449:[C]([C])N([C]C(=Nc1[c]c([C])[c]c([C])[c]1)[O])[C][c] 452.26750763199993 CNP0381947 C27H36N2O4 86.0601:[C4H7NO]+H+;87.0631:[C3H5N2O+H]+H+;143.0815:[C10H10N-H]+;153.1389:[C10H15O+H]+H+;154.1236:[C9H15NO]+H+;181.0971:[C10H12NO2+2H]+H+;181.1343:[C11H17NO+H]+H+;199.1442:[C10H17N2O2+H]+H+;200.1476:[C10H17N2O2+2H]+H+;210.1134:[C11H13NO3+2H]+H+;229.1449:[C14H17N2O]+ UHFFFAOYSA KRSBANZBOANWDS 17.674778830364538 86.0601_106.6;87.0631_6.6;143.0815_9.3;153.1389_14.7;154.1236_2.7;181.0971_7.3;181.1343_5.1;199.1442_42.0;200.1476_5.3;210.1134_2.9;229.1449_6.5 11 20 339 339_CNP0381947 0.37612884730235185 0.1837794522318304 InChI=1S/C22H36N4O6/c1-4-13(2)19(24-3)21(30)25-16(10-7-14-5-8-15(23)9-6-14)20(29)26-17(22(31)32)11-12-18(27)28/h5-6,8-9,13-17,19,24H,4,7,10-12,23H2,1-3H3,(H,25,30)(H,26,29)(H,27,28)(H,31,32) 653.0;653.0;610.0;448.0;653.0;810.0;796.0;653.0;653.0 2 86.0964:[C]([C])[C]([C])[C][N];87.0631:C([C][N][C])(=[N])[O];114.0916:[C]([C])[C]([C])[C]C(=[N])[O];124.1118:[C]1=[C][C]([C]=[C][C]1[N])[C][C];136.1124:[C]1=[C][C]([C]=[C][C]1[N])[C][C][C];181.1343:[C]1=[C][C]([C]=[C][C]1[N])[C][C][C]C(=[N])[O];183.1501:[C]([C])[C]([C])[C](C(=N[C][C][C])[O])[N][C];199.1442:[C]([C])[C]([C])[C](C(=N[C]C(=[N])[O])[O])[N][C];200.1476:[C]([C])[C]([C])[C](C(=N[C]C(=[N])[O])[O])[N][C] 452.263484872 CNP0156502 C22H36N4O6 86.0964:[C5H11N]+H+;87.0631:[C3H6N2O]+H+;114.0916:[C6H11NO]+H+;124.1118:[C8H12N+H]+H+;136.1124:[C9H13N]+H+;181.1343:[C10H14N2O+2H]+H+;183.1501:[C10H20N2O-H]+;199.1442:[C9H17N3O2]+;200.1476:[C9H17N3O2]+H+ UHFFFAOYSA YRMOJJXJAQJODU 17.536249596570542 86.0964_18.6;87.0631_6.6;114.0916_25.3;124.1118_3.1;136.1124_24.0;181.1343_5.1;183.1501_4.1;199.1442_42.0;200.1476_5.3 9 20 339 339_CNP0156502 0.3884773732866636 0.1767157039228263 InChI=1S/C26H36N4OS/c31-26(28-24-9-13-32-19-24)27-16-25-15-22-8-12-30(25)18-23(22)17-29-10-6-21(7-11-29)14-20-4-2-1-3-5-20/h1-5,9,13,19,21-23,25H,6-8,10-12,14-18H2,(H2,27,28,31) 1058.0;853.0;1058.0;653.0;710.0;1015.0;610.0;810.0;1549.0;796.0 2 86.0601:[C]([C])[C]N=[C][O];86.0964:[C]1[C][C][C][C][N]1;87.0631:[C][C]N=C([N])[O];124.1118:[C]1[C][C]2[C][C]([C])N1[C][C]2;136.1124:[C]1[C][C]2[C][C]([C])N1[C][C]2[C];153.1389:[C]1[C][C]2[C][C]([C])N1[C][C]2[C][N];181.1343:[C]1[C][C]2[C][C]([C]N=[C][O])N1[C][C]2[C];183.1501:[C]1[C][C]2[C][C]([C]N=[C][O])N1[C][C]2[C];199.1442:[c]1[c][c][c]c([c]1)[C][C][C][C]N([C])[C][C][C];200.1476:[c]1[c][c][c]c([c]1)[C][C]2[C][C]N([C][C]2)[C][C] 452.260982772 CNP0011441 C26H36N4OS 86.0601:[C4H6NO+H]+H+;86.0964:[C5H9N+2H]+H+;87.0631:[C3H5N2O+H]+H+;124.1118:[C8H13N]+H+;136.1124:[C9H15N-H]+;153.1389:[C9H15N2+H]+H+;181.1343:[C10H16N2O]+H+;183.1501:[C10H16N2O+2H]+H+;199.1442:[C14H19N-2H]+;200.1476:[C14H19N-H]+ UHFFFAOYSA ZFNLOUKBRHTBTE 16.86222618465075 86.0601_106.6;86.0964_18.6;87.0631_6.6;124.1118_3.1;136.1124_24.0;153.1389_14.7;181.1343_5.1;183.1501_4.1;199.1442_42.0;200.1476_5.3 10 20 339 339_CNP0011441 0.35433123324151894 0.1560541206707373 InChI=1S/C27H36N2O4/c1-18(2)17-32-21-9-10-22-19(3)23(27(31)33-25(22)15-21)11-12-26(30)28-16-20-7-6-14-29-13-5-4-8-24(20)29/h9-10,15,20,24H,1,4-8,11-14,16-17H2,2-3H3,(H,28,30) 696.0;1101.0;796.0;1477.0;1101.0;796.0;1158.0;1521.0;305.0;1001.0;1101.0 2 86.0601:[C]([C])C(=N[C])[O];86.0964:[C]([C])[C][N][C][C];87.0631:[C]([C])C(=N[C])[O];114.0555:[C]([C][c]c=O)C(=[N])[O];114.0916:[C]([C][C])[C][C]N=[C][O];124.1118:[C]1[C][C][C]N([C]1)[C][C][C];136.1124:[C][C][C][C]1[C]([C][C][C][N]1)[C];143.0815:[C]([C]c([c][C])c(=O)o)[C][O];153.1389:[C]1[C][C][C]2[C]([C][C][C]N2[C]1)[C];181.1343:[C]1[C][C][N][C]([C][C])[C]1[C]N=C([C])[O];183.1501:[C]1[C][C][N][C]([C][C])[C]1[C]N=C([C])[O] 452.2675076320001 CNP0171702 C27H36N2O4 86.0601:[C4H7NO]+H+;86.0964:[C5H10N+H]+H+;87.0631:[C4H7NO+H]+H+;114.0555:[C5H5NO2+2H]+H+;114.0916:[C6H10NO+H]+H+;124.1118:[C8H15N-H]+;136.1124:[C9H16N-2H]+;143.0815:[C7H8O3+2H]+H+;153.1389:[C10H18N]+H+;181.1343:[C10H17N2O]+;183.1501:[C10H17N2O+H]+H+ UHFFFAOYSA UIIWXOVXQAFVKG 14.890696307023877 86.0601_106.6;86.0964_18.6;87.0631_6.6;114.0555_23.3;114.0916_25.3;124.1118_3.1;136.1124_24.0;143.0815_9.3;153.1389_14.7;181.1343_5.1;183.1501_4.1 11 20 339 339_CNP0171702 0.3420951569203518 0.1413062806235814 InChI=1S/C26H33FN4O2/c1-17(2)24-11-20(12-25(32)29-15-19-6-5-9-28-14-19)18(3)10-21(24)16-30-26(33)31-23-8-4-7-22(27)13-23/h4-10,13-14,17,20-21,24H,11-12,15-16H2,1-3H3,(H,29,32)(H2,30,31,33) 1101.0;1244.0;1101.0;1001.0;1465.0;1573.0;1409.0;1573.0;1044.0;1001.0;1101.0 2 86.0601:[C]([C])[C]C(=[N])[O];87.0631:[C][C]N=C([N])[O];114.0916:[C]([C])[C]([C])[C]C(=[N])[O];124.1118:[C]([C])([C])[C]([C])[C]([C])[C][N];136.1124:[C]([C])([C])[C][C]([C]=[C][C])[C][N];153.1389:[C]([C])([C])[C][C][C]([C][C][O])[C][C];154.1236:[C]([C])([C])[C][C][C][C]C(=N[C])[O];181.1343:[C]([C])([C])[C]([C])[C]([C]=[C][C])[C]N=[C][O];183.1501:[C]([C])([C])[C][C]([C]=[C][C])[C]N=C([N])[O];210.1134:[c]1[c][c]c([c]c1F)[N]C(=N[C][C][C][C])[O];229.1449:[c]1[c][c]n[c]c1[C]N=C([C][C]C([C])=[C][C][C])[O] 452.25875451600007 CNP0035527 C26H33FN4O2 86.0601:[C4H6NO+H]+H+;87.0631:[C3H5N2O+H]+H+;114.0916:[C6H9NO+2H]+H+;124.1118:[C8H14N]+;136.1124:[C9H15N-H]+;153.1389:[C10H17O]+;154.1236:[C9H16NO]+;181.1343:[C11H18NO]+H+;183.1501:[C10H17N2O+H]+H+;210.1134:[C11H12FN2O+2H]+H+;229.1449:[C14H17N2O]+ UHFFFAOYSA KZEILSJLYHDWOH 13.483456265025149 86.0601_106.6;87.0631_6.6;114.0916_25.3;124.1118_3.1;136.1124_24.0;153.1389_14.7;154.1236_2.7;181.1343_5.1;183.1501_4.1;210.1134_2.9;229.1449_6.5 11 20 339 339_CNP0035527 0.3352571517625773 0.137587188679339 InChI=1S/C29H32N4O/c1-2-17-16-33-12-10-22-20-5-3-4-6-24(20)32-29(22)27(33)14-18(17)13-26-28-21(9-11-30-26)23-15-19(34)7-8-25(23)31-28/h2-8,15,18,26-27,30-32,34H,9-14,16H2,1H3 1044.0;1592.0;696.0;1922.0;1101.0;1044.0;653.0;1244.0;1158.0;2122.0 2 86.0964:[C]([C])N([C])[C][C];114.0555:[c]1[c][c]c(c([C])[c])[c][c]1;124.1118:[C]([C])=C1[C][N][C][C][C]1[C];136.1124:[C]([C])=C1[C]N([C][C])[C][C][C]1;143.0815:[c]1[c][c]c2c([C][C])[c]nc2[c]1;153.1389:[C]([C])=C1[C]N([C][C])[C][C][C]1[C];170.068:[c]1[c]c([c]c2c([C][C])c([C])nc12)[O];181.0971:[c]1[c][c]c(c2[C][C]N([C])[C]([C])[c]2)[c][c]1;210.1134:[c]1[c][c]c2c3[C][C]N([C][C]=[C])[C]c3nc2[c]1;229.1449:[c]1[c]c([c]c2c3[C][C][N][C]([C][C][C])c3nc12)[O] 452.257611644 CNP0216971 C29H32N4O 86.0964:[C5H9N+2H]+H+;114.0555:[C9H6]+;124.1118:[C8H12N+H]+H+;136.1124:[C9H14N]+;143.0815:[C10H9N]+;153.1389:[C10H16N+2H]+H+;170.068:[C11H10NO-2H]+;181.0971:[C13H13N-2H]+;210.1134:[C14H13N2]+H+;229.1449:[C14H16N2O]+H+ UHFFFAOYSA CPBXKOSGZMSCBX 13.128580223036746 86.0964_18.6;114.0555_23.3;124.1118_3.1;136.1124_24.0;143.0815_9.3;153.1389_14.7;170.068_4.5;181.0971_7.3;210.1134_2.9;229.1449_6.5 10 20 339 339_CNP0216971 0.34666447448025184 0.134311751882227 InChI=1S/C29H32N4O/c1-16-23-15-32-11-9-20-22-14-18(34)6-7-24(22)31-28(20)27(32)13-17(23)12-25-29-21(8-10-30-25)19-4-2-3-5-26(19)33(16)29/h2-7,14-17,21,25,27,29-31,34H,8-13H2,1H3 1713.0;1713.0;1349.0;1977.0;1113.0;1449.0;1306.0;1306.0 2 124.1118:[C]1[C][C][C][C]([C][C][C])[N]1;136.1124:[c]([c])[c][C]1[C][C][N][C]([C])[C]1;143.0815:[c]1[c][c][c]c2c([C][C])[c]nc12;170.068:[c]1[c]c([c]c2[c]c([C][C][C])nc12)[O];199.1442:[c]1[c][c]c2[C]([C][C])[C]([C][C])N([C][C])c2[c]1;200.1476:[c]1[c][c]c2[C]([C][C])[C]([C][C])N([C][C])c2[c]1;210.1134:[c]1[c][c]c2[C]3[C][C][N][C]([C][C][C])[C]3[N]c2[c]1;229.1449:[c]1[c]c([c]c2c3[C][C][N][C]([C][C][C])c3nc12)[O] 452.257611644 CNP0178577 C29H32N4O 124.1118:[C8H13N]+H+;136.1124:[C9H12N+H]+H+;143.0815:[C10H7N+H]+H+;170.068:[C11H9NO-H]+;199.1442:[C14H17N]+;200.1476:[C14H17N]+H+;210.1134:[C14H15N2-H]+;229.1449:[C14H15N2O+H]+H+ UHFFFAOYSA VNSRPOPXZODCJM 12.816037789623184 124.1118_3.1;136.1124_24.0;143.0815_9.3;170.068_4.5;199.1442_42.0;200.1476_5.3;210.1134_2.9;229.1449_6.5 8 20 339 339_CNP0178577 0.3397475041636654 0.1297391115247065 InChI=1S/C25H33N5O3/c1-28-11-9-19(10-12-28)29-14-17-13-18(16-29)22-8-7-21(24(31)30(22)15-17)27-25(32)26-20-5-3-4-6-23(20)33-2/h3-8,17-19H,9-16H2,1-2H3,(H2,26,27,32)/p+1 2037.0;696.0;1201.0;1629.0;958.0;1349.0;1449.0;1729.0;1570.0;2341.0;2120.0 2 86.0601:c([c])([c]O[C])[N+];86.0964:[C]([C])N([C])[C][C];87.0631:[c]([c])[N]C(=[N+])[O];114.0555:c([c])([c]O[C])[N+]=[C][O];124.1118:[C]1([C][C][C]N([C]1)[C][C])[C];136.1124:[C]1([C][C][C]N([C]1)[C]([C])[C])[C];143.0815:[c]([c])c([c][N+]=C([N])[O])O[C];153.1389:[C]1[C][C]([C][C]N1[C])[N][C][C][C];170.068:c([c])([c][N+]=C([N][c]c=O)[O])O[C];181.0971:[c]([c])c(c([c])[N+]=C([N][c][c])[O])O[C];229.1449:[c]1[c][c]c(n2[C][C]3[C][C]([C]N([C]3)[C][C][C])c12)=O 452.2656163680901 CNP0184097 C25H34N5O3+ 86.0601:[C4H5NO+2H]+H+;86.0964:[C5H11N]+H+;87.0631:[C3H4N2O+2H]+H+;114.0555:[C5H6NO2+H]+H+;124.1118:[C8H13N]+H+;136.1124:[C9H15N-H]+;143.0815:[C6H8N2O2+2H]+H+;153.1389:[C9H17N2]+;170.068:[C7H7N2O3+2H]+H+;181.0971:[C9H10N2O2+2H]+H+;229.1449:[C14H17N2O]+ UHFFFAOYSA UIVYNJXLMUPOFE 12.379716091788984 86.0601_106.6;86.0964_18.6;87.0631_6.6;114.0555_23.3;124.1118_3.1;136.1124_24.0;143.0815_9.3;153.1389_14.7;170.068_4.5;181.0971_7.3;229.1449_6.5 11 20 339 339_CNP0184097 0.34122404537427975 0.1209074794093139 InChI=1S/C25H33N5O3/c1-28-11-9-19(10-12-28)29-14-17-13-18(16-29)24-21(7-8-23(31)30(24)15-17)27-25(32)26-20-5-3-4-6-22(20)33-2/h3-8,17-19H,9-16H2,1-2H3,(H2,26,27,32)/p+1 2037.0;696.0;1729.0;1629.0;958.0;1349.0;1449.0;1729.0;1570.0;2384.0 2 86.0601:c([c])([c]O[C])[N+];86.0964:[C]([C])N([C])[C][C];87.0631:[c]([c])[N+]=C([N])[O];114.0555:c([c])([c]O[C])[N+]=[C][O];124.1118:[C]1([C][C][C]N([C]1)[C][C])[C];136.1124:[C]1([C][C][C]N([C]1)[C]([C])[C])[C];143.0815:[c]([c])c([c][N+]=C([N])[O])O[C];153.1389:[C]1[C][C]([C][C]N1[C])[N][C][C][C];181.0971:[c]([c])c([c][N+]=C([N][c][c][c])[O])O[C];229.1449:[c]1[c][c]c2[C]3[C][C]([C]N([C]3)[C][C][C])[C]n2c1=O 452.2656163680901 CNP0311544 C25H34N5O3+ 86.0601:[C4H5NO+2H]+H+;86.0964:[C5H11N]+H+;87.0631:[C3H4N2O+2H]+H+;114.0555:[C5H6NO2+H]+H+;124.1118:[C8H13N]+H+;136.1124:[C9H15N-H]+;143.0815:[C6H8N2O2+2H]+H+;153.1389:[C9H17N2]+;181.0971:[C9H10N2O2+2H]+H+;229.1449:[C14H17N2O]+ UHFFFAOYSA FKHILZWFIWQRRT 11.53700106984384 86.0601_106.6;86.0964_18.6;87.0631_6.6;114.0555_23.3;124.1118_3.1;136.1124_24.0;143.0815_9.3;153.1389_14.7;181.0971_7.3;229.1449_6.5 10 20 339 339_CNP0311544 0.3382282898956939 0.117267665815806 InChI=1S/C27H36N2O4/c1-27(11-2-3-12-27)13-4-5-22(30)16-23(31)8-6-20-7-9-25(32)26(15-20)33-19-29-17-21-10-14-28-24(21)18-29/h7,9-10,14-15,17-18,22,28,30,32H,2-6,8,11-13,16,19H2,1H3 1572.0;1772.0;2648.0;796.0;448.0;853.0;796.0;696.0 2 114.0555:[c]([c][O])O[C]n([c])[c];153.1389:[C]1[C][C][C]([C]1)[C][C][C][C]([C])[O];154.1236:[C]1[C][C]C([C])([C]1)[C][C][C][C][O];181.0971:[C]([C]c1[c][c]c(c([c]1)O[C])[O])[C]=O;181.1343:[C]1[C][C][C]([C]1)[C][C][C][C]([C][C]=O)[O];183.1501:[C]1[C][C][C]([C]1)[C][C][C][C]([C][C]=O)[O];210.1134:[C]([C][C])[C]([C]C([C][C][c][c][c][c][O])=O)[O];229.1449:[C][C]c([c][c])[c][c]O[C]n1[c]c2[c][c]nc2[c]1 452.267507632 CNP0095566 C27H36N2O4 114.0555:[C5H5NO2+2H]+H+;153.1389:[C10H18O-H]+;154.1236:[C10H19O-H]+;181.0971:[C10H10O3+2H]+H+;181.1343:[C11H18O2-H]+;183.1501:[C11H18O2]+H+;210.1134:[C12H17O3]+H+;229.1449:[C14H14N2O+2H]+H+ UHFFFAOYSA FBBHMSRZNBDJDA 11.18968977423595 114.0555_23.3;153.1389_14.7;154.1236_2.7;181.0971_7.3;181.1343_5.1;183.1501_4.1;210.1134_2.9;229.1449_6.5 8 20 339 339_CNP0095566 0.3186397329342232 0.1169845761218831 InChI=1S/C27H36N2O4/c1-18-4-3-7-27(2)14-25-20(13-22(18)27)21(26(30)33-25)16-29-10-8-28(9-11-29)15-19-5-6-23-24(12-19)32-17-31-23/h5-6,12-13,18,20-21,25H,3-4,7-11,14-17H2,1-2H3 1058.0;1404.0;1516.0;1934.0;1834.0;1573.0;1604.0;1768.0;1001.0;1592.0 2 86.0964:[C][C]N([C][C])[C];114.0555:[C]([C]N([C])[C])C(=O)[O];124.1118:[C][C]N([C][C])[C]c([c])[c];136.1124:[c][c]c([c])[C]N([C][C])[C][C];143.0815:[c]1[c]c([c][c][c]1)[C]N([C])[C][C];153.1389:[C]([C])C1=[C][C][C]([C]C1([C])[C])[O];154.1236:[C]([C])C([C])([C][C][O])[C][C]([C])[C];181.0971:[C]1[C][N][C][C]N1[C][C]2[C][C]OC2=O;181.1343:[C]([C])C1=[C][C][C]([C]C1([C])[C])O[C]=O;229.1449:[c]1[c]c([c]c([c]1)O[C])[C]N2[C][C]N([C][C]2)[C][C] 452.26750763199993 CNP0388865 C27H36N2O4 86.0964:[C5H10N+H]+H+;114.0555:[C5H7NO2]+H+;124.1118:[C8H12N+H]+H+;136.1124:[C9H13N]+H+;143.0815:[C10H11N-2H]+;153.1389:[C10H14O+2H]+H+;154.1236:[C10H16O+H]+H+;181.0971:[C9H13N2O2]+;181.1343:[C11H14O2+2H]+H+;229.1449:[C14H18N2O-H]+ UHFFFAOYSA APFKHXCMEWDFGX 11.162677333668949 86.0964_18.6;114.0555_23.3;124.1118_3.1;136.1124_24.0;143.0815_9.3;153.1389_14.7;154.1236_2.7;181.0971_7.3;181.1343_5.1;229.1449_6.5 10 20 339 339_CNP0388865 0.35983595483005903 0.1141804640661117 InChI=1S/C27H36N2O4/c1-18-4-3-7-27(2)14-25-20(13-22(18)27)21(26(30)33-25)16-29-10-8-28(9-11-29)15-19-5-6-23-24(12-19)32-17-31-23/h5-6,12,20-22,25H,1,3-4,7-11,13-17H2,2H3 1058.0;1404.0;1516.0;1934.0;1834.0;1573.0;1504.0;1001.0;1101.0 2 86.0964:[C][C]N([C][C])[C];114.0555:[C]([C]N([C])[C])C(=O)[O];124.1118:[C][C]N([C][C])[C]c([c])[c];136.1124:[c][c]c([c])[C]N([C][C])[C][C];143.0815:[c]1[c]c([c][c][c]1)[C]N([C])[C][C];153.1389:[C]([C])C([C])([C][C][O])[C]C(=[C])[C];181.0971:[C]1[C][N][C][C]N1[C][C]2[C][C]OC2=O;181.1343:[C]12[C][C]C([C])([C])[C][C]1OC([C]2[C])=O;229.1449:[c]1[c]c([c]c([c]1)O[C])[C]N2[C][C]N([C][C]2)[C][C] 452.26750763199993 CNP0421660 C27H36N2O4 86.0964:[C5H10N+H]+H+;114.0555:[C5H7NO2]+H+;124.1118:[C8H12N+H]+H+;136.1124:[C9H13N]+H+;143.0815:[C10H11N-2H]+;153.1389:[C10H15O+H]+H+;181.0971:[C9H13N2O2]+;181.1343:[C11H15O2+H]+H+;229.1449:[C14H18N2O-H]+ UHFFFAOYSA BCPXYVPYKUKQAX 10.895108743657431 86.0964_18.6;114.0555_23.3;124.1118_3.1;136.1124_24.0;143.0815_9.3;153.1389_14.7;181.0971_7.3;181.1343_5.1;229.1449_6.5 9 20 339 339_CNP0421660 0.35879958768099024 0.1125358203953266 InChI=1S/C27H36N2O4/c1-18-4-3-7-27(2)14-25-20(13-22(18)27)21(26(30)33-25)16-29-10-8-28(9-11-29)15-19-5-6-23-24(12-19)32-17-31-23/h5-6,12,20-21,25H,3-4,7-11,13-17H2,1-2H3 1058.0;1404.0;1516.0;1934.0;1834.0;1573.0;1504.0;1001.0;1465.0 2 86.0964:[C][C]N([C][C])[C];114.0555:[C]([C]N([C])[C])C(=O)[O];124.1118:[C][C]N([C][C])[C]c([c])[c];136.1124:[c][c]c([c])[C]N([C][C])[C][C];143.0815:[c]1[c]c([c][c][c]1)[C]N([C])[C][C];153.1389:[C]([C])C([C])([C][C][O])[C]=C([C])[C];181.0971:[C]1[C][N][C][C]N1[C][C]2[C][C]OC2=O;181.1343:[C]12[C][C]C([C])([C])[C][C]1OC([C]2[C])=O;229.1449:[c]1[c]c([c]c([c]1)O[C])[C]N2[C][C]N([C][C]2)[C][C] 452.26750763199993 CNP0243774 C27H36N2O4 86.0964:[C5H10N+H]+H+;114.0555:[C5H7NO2]+H+;124.1118:[C8H12N+H]+H+;136.1124:[C9H13N]+H+;143.0815:[C10H11N-2H]+;153.1389:[C10H15O+H]+H+;181.0971:[C9H13N2O2]+;181.1343:[C11H14O2+2H]+H+;229.1449:[C14H18N2O-H]+ UHFFFAOYSA IACWTIIFAZUYBT 10.73817671693703 86.0964_18.6;114.0555_23.3;124.1118_3.1;136.1124_24.0;143.0815_9.3;153.1389_14.7;181.0971_7.3;181.1343_5.1;229.1449_6.5 9 20 339 339_CNP0243774 0.35979673678563906 0.0938628066552941 InChI=1S/C27H36N2O4/c1-17(2)21-9-7-18(3)22-14-24(32-25(30)10-8-20-15-29(6)16-28-20)26(5)11-12-27(31,33-26)19(4)13-23(21)22/h7-8,10-13,15-17,21-24,31H,9,14H2,1-6H3 1256.0;1156.0;1404.0;1504.0;1044.0;1056.0;1404.0;1768.0 2 143.0815:[C]1=[C]C([C])([C]([C])[O])O[C]1[O];153.1389:[C]([C])([C])[C]([C])[C][C]=C([C])[C][O];154.1236:[C]([C])([C])[C]([C])[C][C]=C([C])[C][O];170.068:[C]1=[C]C([C])([C]([C])O[C]=O)O[C]1[O];181.0971:[C]1=[C]C([C])([C]([C])[O])OC1(C([C])=[C])[O];181.1343:[C](=[C])C(C([C])=[C][C][C][C]([C])[C])([O])[O];183.1501:[C]([C])([C])[C]([C])[C][C]=C([C])C([C])([O])[O];210.1134:[C]1=[C]C2([C])[C]([C][C][C][C]=C([C])C1([O])O2)[O] 452.2675076320001 CNP0197220 C27H36N2O4 143.0815:[C7H9O3+H]+H+;153.1389:[C10H16O]+H+;154.1236:[C10H16O+H]+H+;170.068:[C8H9O4]+H+;181.0971:[C10H13O3]+;181.1343:[C11H16O2]+H+;183.1501:[C11H17O2+H]+H+;210.1134:[C12H15O3+2H]+H+ UHFFFAOYSA NQSCDPXIHHPPLC 8.95639629649954 143.0815_9.3;153.1389_14.7;154.1236_2.7;170.068_4.5;181.0971_7.3;181.1343_5.1;183.1501_4.1;210.1134_2.9 8 20 339 339_CNP0197220 0.3219147437968209 0.0770445651272428 InChI=1S/C27H36N2O4/c1-17(2)21-9-7-18(3)22-14-24(32-25(30)10-8-20-15-29(6)16-28-20)26(5)11-12-27(31,33-26)19(4)13-23(21)22/h7-13,15-18,21-24,31H,14H2,1-6H3 1256.0;1156.0;1768.0;1044.0;1056.0;1404.0 2 143.0815:[C]1=[C]C([C])([C]([C])[O])O[C]1[O];153.1389:[C]([C])([C])[C]([C])[C][C]=C([C])[C][O];170.068:[C]1=[C]C([C])([C]([C])O[C]=O)O[C]1[O];181.0971:[C]1=[C]C([C])([C]([C])[O])OC1(C([C])=[C])[O];181.1343:[C](=[C])[C]([C]([C])[C])[C][C]=C([C])[C]([O])[O];210.1134:[C]1=[C]C2([C])[C]([C][C][C][C]=C([C])C1([O])O2)[O] 452.2675076320001 CNP0425801 C27H36N2O4 143.0815:[C7H9O3+H]+H+;153.1389:[C10H15O+H]+H+;170.068:[C8H9O4]+H+;181.0971:[C10H13O3]+;181.1343:[C11H16O2]+H+;210.1134:[C12H15O3+2H]+H+ UHFFFAOYSA QUVLKVWPCGMARN 7.351598384493173 143.0815_9.3;153.1389_14.7;170.068_4.5;181.0971_7.3;181.1343_5.1;210.1134_2.9 6 20 339 339_CNP0425801 0.3158782139596195 0.0489568659208775 InChI=1S/C25H40O5S/c1-20(13-14-24-21(2)9-7-16-25(24,3)4)8-5-10-22(19-30-31(26,27)28)11-6-12-23-15-17-29-18-23/h8-9,15,17-18,22,24H,5-7,10-14,16,19H2,1-4H3,(H,26,27,28) 896.0;696.0;896.0 2 153.1389:[C]([C])[C][C][C][C]c1[c][c]o[c]1;181.1343:[C]([C])[C]([C][C][C]c1[c][c]o[c]1)[C][O];183.1501:[C]([C])[C]([C][C][C]c1[c][c]o[c]1)[C][O] 452.25964538 CNP0135871 C25H40O5S 153.1389:[C10H14O+2H]+H+;181.1343:[C11H16O2]+H+;183.1501:[C11H16O2+2H]+H+ UHFFFAOYSA MSQUWENCRGKHFA 4.671467946108357 153.1389_14.7;181.1343_5.1;183.1501_4.1 3 20 339 339_CNP0135871 0.3307385121551265 0.0489568659208775 InChI=1S/C25H40O5S/c1-19-10-11-22-23(9-6-14-24(22,2)3)25(19,4)15-12-20(18-30-31(26,27)28)7-5-8-21-13-16-29-17-21/h13,16-17,19-20H,5-12,14-15,18H2,1-4H3,(H,26,27,28) 896.0;696.0;896.0 2 153.1389:[C]([C][C]c1[c][c]o[c]1)[C][C][C];181.1343:[C]([C][C]c1[c][c]o[c]1)[C]([C][C])[C][O];183.1501:[C]([C][C]c1[c][c]o[c]1)[C]([C][C])[C][O] 452.25964538 CNP0377032 C25H40O5S 153.1389:[C10H14O+2H]+H+;181.1343:[C11H16O2]+H+;183.1501:[C11H16O2+2H]+H+ UHFFFAOYSA YGCNNWSWMYDUKD 4.671467946108357 153.1389_14.7;181.1343_5.1;183.1501_4.1 3 20 339 339_CNP0377032 0.33236361787236157 0.048833597953151 InChI=1S/C25H40O5S/c1-18-10-11-23-24(3,4)13-7-14-25(23,5)21(18)16-22(30-31(26,27)28)19(2)8-6-9-20-12-15-29-17-20/h10,12,15,17,19,21-23H,6-9,11,13-14,16H2,1-5H3,(H,26,27,28) 908.0;696.0;896.0 2 153.1389:[C]([C][C]c1[c][c]o[c]1)[C]([C])[C];181.1343:[C]([C][C]c1[c][c]o[c]1)[C]([C])[C]([C])[O];183.1501:[C]([C][C]c1[c][c]o[c]1)[C]([C])[C]([C])[O] 452.25964538 CNP0331056 C25H40O5S 153.1389:[C10H14O+2H]+H+;181.1343:[C11H16O2]+H+;183.1501:[C11H16O2+2H]+H+ UHFFFAOYSA HXCWHJGIRYQQDZ 4.659705707060064 153.1389_14.7;181.1343_5.1;183.1501_4.1 3 20 339 339_CNP0331056 0.33222897108439225 0.048833597953151 InChI=1S/C25H40O5S/c1-18-10-11-23-24(3,4)13-7-14-25(23,5)21(18)16-22(30-31(26,27)28)19(2)8-6-9-20-12-15-29-17-20/h12,15,17,19,22-23H,6-11,13-14,16H2,1-5H3,(H,26,27,28) 908.0;696.0;896.0 2 153.1389:[C]([C][C]c1[c][c]o[c]1)[C]([C])[C];181.1343:[C]([C][C]c1[c][c]o[c]1)[C]([C])[C]([C])[O];183.1501:[C]([C][C]c1[c][c]o[c]1)[C]([C])[C]([C])[O] 452.25964538 CNP0426663 C25H40O5S 153.1389:[C10H14O+2H]+H+;181.1343:[C11H16O2]+H+;183.1501:[C11H16O2+2H]+H+ UHFFFAOYSA YICNPTBJXHDYCL 4.659705707060064 153.1389_14.7;181.1343_5.1;183.1501_4.1 3 20 339 339_CNP0426663 0.3313518990367839 1.0 InChI=1S/C11H18N2O3/c1-8(2)6-9(12-7-14)11(16)13-5-3-4-10(13)15/h7-9H,3-6H2,1-2H3,(H,12,14) 753.0;348.0;1058.0;1058.0;1048.0;1048.0;1148.0;696.0;405.0;1161.0;1201.0;908.0;796.0;448.0;348.0;1058.0;348.0;1323.0;653.0;1058.0;970.0;958.0;1058.0;808.0;958.0;1048.0;348.0;348.0;1596.0;405.0;1013.0;305.0;1213.0;448.0;653.0;753.0;448.0 2 41.0393:[C][C][C];43.0546:[C]([C])[C];44.0494:[C]([C])[N];58.0655:[C][C][C][N];68.0494:[C]1[C][C][N][C]1;69.0537:[C]1[C][C][N][C]1;70.0642:[C]1[C][C][N][C]1;72.0446:[C]([C])N=[C][O];86.0602:[C]1[C][C][N]C1=O;86.0965:[C]([C])([C])[C][C][N];87.0632:[C][C][C][N][C]=O;94.0644:[C]([C])([C])[C][C]N=[C];98.0603:[C]([C])[C][C]N=[C][O];114.0551:[C]1[C][C]N(C1=O)[C]=O;114.0916:[C]([C])([C])[C][C]N=[C][O];115.0579:[C]([C])(C([N])=O)N=[C][O];115.0951:[C]([C])([C])[C][C]N=[C][O];125.0701:[C]([C])([C])[C][C](C([N])=O)[N];126.0448:[C]1[C][C]N(C1=O)C([C])=O;128.1071:[C]([C])([C])[C][C]C([N][C])=O;138.0776:[C]([C])([C])[C][C](C([N])=O)N=[C];141.0657:[C]([C])[C][C](C([N])=O)N=[C][O];143.0815:[C]([C])[C][C](C([N])=O)N=[C][O];153.0662:[C]1[C][C]N(C1=O)C([C]N=[C])=O;154.1235:[C][C][C][N]C([C][C][C]([C])[C])=O;166.1241:[C]1[C][C]N([C]1)C([C][C][C]([C])[C])=O;169.059:[C]1[C][C]N(C1=O)C([C]N=[C][O])=O;170.0691:[C]1[C][C]N(C1=O)C([C]N=[C][O])=O;171.1487:[C]([C])[N][C][C]([C][C]([C])[C])N=[C][O];181.097:[C]1[C][C]N(C1=O)C([C][C][C]([C])[C])=O;181.1337:[C][C][C][N]C([C]([C][C]([C])[C])N=[C])=O;182.1182:[C]1[C][C]N(C1=O)C([C][C][C]([C])[C])=O;183.1482:[C][C][C][N]C([C]([C][C]([C])[C])N=[C])=O;185.0937:[C]1[C][C]N(C1=O)C([C]([C])N=[C][O])=O;199.1443:[C][C][C][N]C([C]([C][C]([C])[C])N=[C][O])=O;200.1477:[C][C][C][N]C([C]([C][C]([C])[C])N=[C][O])=O;210.1125:[C]1[C][C]N(C1=O)C([C]([C][C][C])N=[C][O])=O 226.131742436 CNP0433614 C11H18N2O3 41.0393:[C3H6-H]+;43.0546:[C3H7]+;44.0494:[C2H4N+H]+H+;58.0655:[C3H6N+H]+H+;68.0494:[C4H6N]+;69.0537:[C4H6N]+H+;70.0642:[C4H6N+H]+H+;72.0446:[C3H5NO]+H+;86.0602:[C4H6NO+H]+H+;86.0965:[C5H9N+2H]+H+;87.0632:[C4H6NO+2H]+H+;94.0644:[C6H10N-2H]+;98.0603:[C5H9NO-H]+;114.0551:[C5H6NO2+H]+H+;114.0916:[C6H12NO]+;115.0579:[C4H5N2O2+H]+H+;115.0951:[C6H12NO]+H+;125.0701:[C6H10N2O-H]+;126.0448:[C6H7NO2]+H+;128.1071:[C7H12NO+H]+H+;138.0776:[C7H10N2O]+;141.0657:[C6H9N2O2]+;143.0815:[C6H9N2O2+H]+H+;153.0662:[C7H7N2O2+H]+H+;154.1235:[C9H16NO]+;166.1241:[C10H16NO]+;169.059:[C7H9N2O3]+;170.0691:[C7H9N2O3]+H+;171.1487:[C9H16N2O+2H]+H+;181.097:[C10H16NO2-H]+;181.1337:[C10H16N2O]+H+;182.1182:[C10H16NO2]+;183.1482:[C10H16N2O+2H]+H+;185.0937:[C8H11N2O3+H]+H+;199.1443:[C10H18N2O2]+H+;200.1477:[C10H18N2O2+H]+H+;210.1125:[C10H15N2O3-H]+ UHFFFAOYSA RJUBCHXDUMKQQH 480.8708763641133 41.0393_10.3;43.0546_8.8;44.0494_6.8;58.0655_33.8;68.0494_112.2;69.0537_15.4;70.0642_7.8;72.0446_44.6;86.0602_999.0;86.0965_230.5;87.0632_24.6;94.0644_15.1;98.0603_7.7;114.0551_150.6;114.0916_245.9;115.0579_6.5;115.0951_23.1;125.0701_13.1;126.0448_7.7;128.1071_27.7;138.0776_6.3;141.0657_7.1;143.0815_58.4;153.0662_12.1;154.1235_32.3;166.1241_12.0;169.059_14.0;170.0691_59.9;171.1487_20.0;181.097_35.3;181.1337_32.3;182.1182_33.8;183.1482_29.2;185.0937_10.6;199.1443_476.4;200.1477_38.4;210.1125_46.1 37 50 340 340_CNP0433614 0.6010611316993143 0.9244950912520028 InChI=1S/C11H18N2O3/c1-3-6(2)10-8(14)4-7(5-9(12)15)11(16)13-10/h6-7,10H,3-5H2,1-2H3,(H2,12,15)(H,13,16) 796.0;696.0;1509.0;1056.0;1156.0;1256.0;696.0;696.0;1061.0;796.0;1156.0;1044.0;1704.0;1213.0;696.0;696.0;653.0;796.0;696.0;1061.0;1044.0;1144.0;696.0;1044.0;808.0;348.0;348.0;1466.0;448.0;1056.0;348.0;1256.0;896.0;696.0;796.0;448.0 2 41.0393:[C]([C])[C];43.0546:[C]([C])[C];58.0655:[C]([C])[C][N];68.0494:[C]([C])[C][C]=[N];69.0537:[C]([C])[C][C]=[N];70.0642:[C]([C])[C][C]=[N];72.0446:[C][C]C(=[N])[O];86.0602:[C]([C])[C]C(=[N])[O];86.0965:[C]([C])[C]([C])[C][N];87.0632:[C]([C])[C]C(=[N])[O];94.0644:[C]([C])[C]([C])[C]N=[C];98.0603:[C]([C])([C])[C]N=[C][O];110.0967:[C]([C])[C]([C])[C]([C][C])[N];113.0708:[C]([C])([C][C]=[N])C(=[N])[O];114.0551:[C]([C][C]=O)[C]C(=[N])[O];114.0916:[C]([C])[C]([C])[C]N=[C][O];115.0579:[C]([C]C(=[N])[O])C(=[N])[O];115.0951:[C]([C])[C]([C])[C]N=[C][O];126.0448:[C]1([C]C([C]N=C1[O])=O)[C];128.1071:[C]([C])[C]([C])[C](C([C])=O)[N];141.0657:[C]([C])([C]C(=[N])[O])C(=N[C])[O];143.0815:[C]([C])([C]C(=[N])[O])C(=N[C])[O];153.0662:[C]([C])([C])[C]1C([C][C]C(=N1)[O])=O;154.1235:[C]([C])[C]([C])[C]N=C([C]([C])[C])[O];166.1241:[C]([C])[C]([C])[C]1C([C][C]([C])[C]=N1)=O;169.059:[C]1([C]C([C]N=C1[O])=O)[C]C(=[N])[O];170.0691:[C]1([C]C([C]N=C1[O])=O)[C]C(=[N])[O];171.1487:[C]([C])[C]([C])[C]C([C][C]([C])[C][O])=O;181.097:[C]([C])[C]([C])[C]1C([C][C]([C])C(=N1)[O])=O;181.1337:[C]([C])[C]([C])[C]N=C([C]([C])[C][C]=[N])[O];182.1182:[C]([C])[C]([C])[C]1C([C][C]([C])C(=N1)[O])=O;183.1482:[C]([C])[C]([C])[C]N=C([C]([C])[C][C]=[N])[O];185.0937:[C]1([C]C([C]([C])N=C1[O])=O)[C]C(=[N])[O];199.1443:[C]([C])[C]([C])[C]N=C([C]([C])[C]C(=[N])[O])[O];200.1477:[C]([C])[C]([C])[C]N=C([C]([C])[C]C(=[N])[O])[O];210.1125:[C]([C])([C])[C]1C([C][C]([C]C(=[N])[O])C(=N1)[O])=O 226.131742436 CNP0384228 C11H18N2O3 41.0393:[C3H6-H]+;43.0546:[C3H6]+H+;58.0655:[C3H5N+2H]+H+;68.0494:[C4H5N]+H+;69.0537:[C4H5N+H]+H+;70.0642:[C4H5N+2H]+H+;72.0446:[C3H5NO]+H+;86.0602:[C4H7NO]+H+;86.0965:[C5H10N+H]+H+;87.0632:[C4H7NO+H]+H+;94.0644:[C6H9N-H]+;98.0603:[C5H8NO]+;110.0967:[C7H12N]+;113.0708:[C5H6N2O+2H]+H+;114.0551:[C5H7NO2]+H+;114.0916:[C6H11NO]+H+;115.0579:[C4H6N2O2]+H+;115.0951:[C6H11NO+H]+H+;126.0448:[C6H7NO2]+H+;128.1071:[C7H12NO+H]+H+;141.0657:[C6H9N2O2]+;143.0815:[C6H9N2O2+H]+H+;153.0662:[C8H11NO2]+;154.1235:[C9H16NO]+;166.1241:[C10H14NO+H]+H+;169.059:[C7H9N2O3]+;170.0691:[C7H9N2O3]+H+;171.1487:[C10H16O2+2H]+H+;181.097:[C10H16NO2-H]+;181.1337:[C10H16N2O]+H+;182.1182:[C10H16NO2]+;183.1482:[C10H16N2O+2H]+H+;185.0937:[C8H10N2O3+2H]+H+;199.1443:[C10H18N2O2]+H+;200.1477:[C10H18N2O2+H]+H+;210.1125:[C10H15N2O3-H]+ UHFFFAOYSA PAAZAXUMIQKCEE 444.56276472467147 41.0393_10.3;43.0546_8.8;58.0655_33.8;68.0494_112.2;69.0537_15.4;70.0642_7.8;72.0446_44.6;86.0602_999.0;86.0965_230.5;87.0632_24.6;94.0644_15.1;98.0603_7.7;110.0967_7.5;113.0708_9.2;114.0551_150.6;114.0916_245.9;115.0579_6.5;115.0951_23.1;126.0448_7.7;128.1071_27.7;141.0657_7.1;143.0815_58.4;153.0662_12.1;154.1235_32.3;166.1241_12.0;169.059_14.0;170.0691_59.9;171.1487_20.0;181.097_35.3;181.1337_32.3;182.1182_33.8;183.1482_29.2;185.0937_10.6;199.1443_476.4;200.1477_38.4;210.1125_46.1 36 50 340 340_CNP0384228 0.49535917123404366 0.9106957256690577 InChI=1S/C11H18N2O3/c1-3-7(2)9-11(15)12-6-4-5-8(12)10(14)13(9)16/h7-9,16H,3-6H2,1-2H3 753.0;653.0;1406.0;1058.0;753.0;653.0;653.0;1001.0;1453.0;1001.0;1075.0;1001.0;610.0;1353.0;915.0;1118.0;915.0;1453.0;653.0;1406.0;1001.0;1101.0;670.0;1496.0;958.0;753.0;348.0;348.0;670.0;875.0;1058.0;1075.0;653.0;653.0;753.0;448.0 2 41.0393:[C][C][C];43.0546:[C][C][C];44.0494:[C]([C])[N];58.0655:[C][C][C][N];68.0494:[C]1[C][C][N][C]1;69.0537:[C]1[C][C][N][C]1;70.0642:[C]1[C][C][N][C]1;72.0446:[C]([C])[C][N][O];80.0494:[C]1[C][C][N][C]1[C];86.0602:[C]([C])([C])[C][N][O];86.0965:[C]([C])[C]([C])[C][N];87.0632:[C]([C])([C])[C][N][O];98.0603:[C]1[C][C][N][C]1[C]=O;113.0708:[C]1[C][C][N][C]1[C][N][O];114.0551:[C]([C][C])[C]C([N][O])=O;114.0916:[C]([C])[C]([C])[C][N][C]=O;115.0579:[C]([C][C])[C]C([N][O])=O;115.0951:[C]([C])[C]([C])[C]([C])[N][O];126.0448:[C]1[C][C]N([C]1[C]=O)[C]=O;128.1071:[C]([C])[C]([C])[C]C([N][C])=O;141.0657:[C]1[C][C]N([C]1)C([C][N][O])=O;143.0815:[C]1[C][C]N([C]1)C([C][N][O])=O;153.0662:[C]1[C][C]N2[C]1C([N][C]C2=O)=O;153.139:[C]([C])[C]([C])[C][C]N1[C][C][C][C]1;154.1235:[C]([C])[C]([C])[C]C([N][C][C][C])=O;166.1241:[C]([C])[C]([C])[C]C(N1[C][C][C][C]1)=O;169.059:[C]1[C][C]N2[C]1C(N([C]C2=O)[O])=O;170.0691:[C]1[C][C]N2[C]1C(N([C]C2=O)[O])=O;181.097:[C]1[C][C]N2[C]1C([N][C]([C][C])C2=O)=O;181.1337:[C]([C])[C]([C])[C](C(N1[C][C][C][C]1)=O)[N];182.1182:[C]1[C][C]N([C]1[C]=O)C([C][C]([C])[C])=O;183.1482:[C]([C])[C]([C])[C](C(N1[C][C][C][C]1)=O)[N];185.0937:[C]([C])[C]([C])[C]1C([N][C]C(N1[O])=O)=O;199.1443:[C]([C])[C]([C])[C](C(N1[C][C][C][C]1)=O)[N][O];200.1477:[C]([C])[C]([C])[C](C(N1[C][C][C][C]1)=O)[N][O];210.1125:[C]1[C][C]N2[C]1C(N([C]([C]([C])[C])C2=O)[O])=O 226.131742436 CNP0161635 C11H18N2O3 41.0393:[C3H6-H]+;43.0546:[C3H6]+H+;44.0494:[C2H4N+H]+H+;58.0655:[C3H6N+H]+H+;68.0494:[C4H7N-H]+;69.0537:[C4H7N]+;70.0642:[C4H7N]+H+;72.0446:[C3H6NO]+;80.0494:[C5H7N-H]+;86.0602:[C4H8NO]+;86.0965:[C5H9N+2H]+H+;87.0632:[C4H8NO]+H+;98.0603:[C5H7NO]+H+;113.0708:[C5H8N2O]+H+;114.0551:[C5H8NO2]+;114.0916:[C6H9NO+2H]+H+;115.0579:[C5H8NO2]+H+;115.0951:[C6H11NO+H]+H+;126.0448:[C6H7NO2]+H+;128.1071:[C7H12NO+H]+H+;141.0657:[C6H9N2O2]+;143.0815:[C6H9N2O2+H]+H+;153.0662:[C7H7N2O2+H]+H+;153.139:[C10H17N+H]+H+;154.1235:[C9H16NO]+;166.1241:[C10H17NO-H]+;169.059:[C7H9N2O3]+;170.0691:[C7H9N2O3]+H+;181.097:[C9H11N2O2+H]+H+;181.1337:[C10H16N2O]+H+;182.1182:[C10H14NO2+H]+H+;183.1482:[C10H16N2O+2H]+H+;185.0937:[C8H12N2O3]+H+;199.1443:[C10H18N2O2]+H+;200.1477:[C10H18N2O2+H]+H+;210.1125:[C10H15N2O3-H]+ UHFFFAOYSA XHPIZUVXDKQZCG 437.9270517035319 41.0393_10.3;43.0546_8.8;44.0494_6.8;58.0655_33.8;68.0494_112.2;69.0537_15.4;70.0642_7.8;72.0446_44.6;80.0494_26.1;86.0602_999.0;86.0965_230.5;87.0632_24.6;98.0603_7.7;113.0708_9.2;114.0551_150.6;114.0916_245.9;115.0579_6.5;115.0951_23.1;126.0448_7.7;128.1071_27.7;141.0657_7.1;143.0815_58.4;153.0662_12.1;153.139_153.7;154.1235_32.3;166.1241_12.0;169.059_14.0;170.0691_59.9;181.097_35.3;181.1337_32.3;182.1182_33.8;183.1482_29.2;185.0937_10.6;199.1443_476.4;200.1477_38.4;210.1125_46.1 36 50 340 340_CNP0161635 0.4751925912594045 0.9063110634390472 InChI=1S/C11H18N2O3/c1-6(2)3-8-11(16)13-5-7(14)4-9(13)10(15)12-8/h6-9,14H,3-5H2,1-2H3,(H,12,15) 796.0;348.0;1509.0;1549.0;1113.0;1213.0;1309.0;958.0;653.0;1061.0;753.0;1156.0;1044.0;696.0;696.0;796.0;796.0;1671.0;1001.0;1406.0;1814.0;1001.0;1101.0;808.0;1349.0;1013.0;348.0;348.0;1549.0;753.0;1113.0;753.0;1639.0;448.0;653.0;753.0;448.0 2 41.0393:[C]([C])[C];43.0546:[C]([C])[C];44.0494:[C]([C])[N];58.0655:[C]([C])[N][C];68.0494:[C]1[C][C][N][C]1;69.0537:[C]1[C][C][N][C]1;70.0642:[C]([C])[C][C][N];72.0446:[C]([C])([C][N])[O];86.0602:[C]1([C][C][N][C]1)[O];86.0965:[C]([C])([C])[C][C][N];87.0632:[C]1([C][C][N][C]1)[O];94.0644:[C]([C])([C])[C][C]N=[C];98.0603:[C]([C])[C][C]N=[C][O];114.0551:[C]1([C][C]N([C]1)[C]=O)[O];114.0916:[C]([C])([C])[C][C]N=[C][O];115.0579:[C]1([C][C]N([C]1)[C]=O)[O];115.0951:[C]([C])([C])[C][C]N=[C][O];125.0701:[C]([C])([C])[C][C](C([N])=O)[N];126.0448:[C]([C])[C][C]([C]=O)N=[C][O];128.1071:[C]([C])([C])[C][C]C([N][C])=O;138.0776:[C]([C])([C])[C][C](C([N][C])=O)[N];141.0657:[C]1([C][C](C(=N[C])[O])[N][C]1)[O];143.0815:[C]1([C][C](C(=N[C])[O])[N][C]1)[O];153.0662:[C]1[C][C]2C(=N[C]C(N2[C]1)=O)[O];154.1235:[C]([C])([C])[C][C]C(N([C])[C][C])=O;166.1241:[C]([C])([C])[C][C]C(N1[C][C][C][C]1)=O;169.059:[C]1([C][C]2C(=N[C]C(N2[C]1)=O)[O])[O];170.0691:[C]1([C][C]2C(=N[C]C(N2[C]1)=O)[O])[O];171.1487:[C]([C])([C])[C][C]N=C([C]([C])[N][C])[O];181.097:[C]([C])([C])[C][C]1C([N][C]([C])C(=N1)[O])=O;181.1337:[C]([C])([C])[C][C]N=C([C]1[C][C][C][N]1)[O];182.1182:[C]([C])([C])[C][C]C(N1[C][C]([C][C]1)[O])=O;183.1482:[C]([C])([C])[C][C]1[C]N([C])[C]([C])C(=N1)[O];185.0937:[C]1([C][C]2C(=N[C]([C])C(N2[C]1)=O)[O])[O];199.1443:[C]([C])([C])[C][C]N=C([C]1[C][C]([C][N]1)[O])[O];200.1477:[C]([C])([C])[C][C]N=C([C]1[C][C]([C][N]1)[O])[O];210.1125:[C]([C])[C][C]1C(N2[C][C]([C][C]2C(=N1)[O])[O])=O 226.131742436 CNP0237425 C11H18N2O3 41.0393:[C3H6-H]+;43.0546:[C3H7]+;44.0494:[C2H3N+2H]+H+;58.0655:[C3H5N+2H]+H+;68.0494:[C4H4N+H]+H+;69.0537:[C4H4N+2H]+H+;70.0642:[C4H7N]+H+;72.0446:[C3H6NO]+;86.0602:[C4H7NO]+H+;86.0965:[C5H10N+H]+H+;87.0632:[C4H7NO+H]+H+;94.0644:[C6H9N-H]+;98.0603:[C5H8NO]+;114.0551:[C5H7NO2]+H+;114.0916:[C6H11NO]+H+;115.0579:[C5H7NO2+H]+H+;115.0951:[C6H11NO+H]+H+;125.0701:[C6H10N2O-H]+;126.0448:[C6H8NO2]+;128.1071:[C7H12NO+H]+H+;138.0776:[C7H12N2O-2H]+;141.0657:[C6H9N2O2]+;143.0815:[C6H9N2O2+H]+H+;153.0662:[C7H7N2O2+H]+H+;154.1235:[C9H15NO]+H+;166.1241:[C10H15NO]+H+;169.059:[C7H9N2O3]+;170.0691:[C7H9N2O3]+H+;171.1487:[C9H16N2O+2H]+H+;181.097:[C9H14N2O2-H]+;181.1337:[C10H15N2O+H]+H+;182.1182:[C10H17NO2-H]+;183.1482:[C10H16N2O+2H]+H+;185.0937:[C8H11N2O3+H]+H+;199.1443:[C10H18N2O2]+H+;200.1477:[C10H18N2O2+H]+H+;210.1125:[C10H15N2O3-H]+ UHFFFAOYSA YEHIUWVXPQQDMC 435.81859533442616 41.0393_10.3;43.0546_8.8;44.0494_6.8;58.0655_33.8;68.0494_112.2;69.0537_15.4;70.0642_7.8;72.0446_44.6;86.0602_999.0;86.0965_230.5;87.0632_24.6;94.0644_15.1;98.0603_7.7;114.0551_150.6;114.0916_245.9;115.0579_6.5;115.0951_23.1;125.0701_13.1;126.0448_7.7;128.1071_27.7;138.0776_6.3;141.0657_7.1;143.0815_58.4;153.0662_12.1;154.1235_32.3;166.1241_12.0;169.059_14.0;170.0691_59.9;171.1487_20.0;181.097_35.3;181.1337_32.3;182.1182_33.8;183.1482_29.2;185.0937_10.6;199.1443_476.4;200.1477_38.4;210.1125_46.1 37 50 340 340_CNP0237425 1.0 0.8998696070709061 InChI=1S/C11H18N2O3/c1-7(2)6-8-9(14)13-5-3-4-11(13,16)10(15)12-8/h7-8,16H,3-6H2,1-2H3,(H,12,15) 753.0;348.0;1406.0;1058.0;1013.0;1113.0;1213.0;1101.0;653.0;1061.0;753.0;1156.0;1044.0;1170.0;696.0;696.0;796.0;796.0;1671.0;1001.0;1406.0;1814.0;1001.0;1101.0;808.0;958.0;1013.0;348.0;348.0;1013.0;1013.0;753.0;1213.0;448.0;653.0;753.0;448.0 2 41.0393:[C][C][C];43.0546:[C]([C])[C];44.0494:[C]([C])[N];58.0655:[C][C][C][N];68.0494:[C]1[C][C][N][C]1;69.0537:[C]1[C][C][N][C]1;70.0642:[C]1[C][C][N][C]1;72.0446:[C]([C])[N][C]=O;86.0602:[C]1[C][C][N][C]1[O];86.0965:[C]([C])([C])[C][C][N];87.0632:[C]1[C][C][N][C]1[O];94.0644:[C]([C])([C])[C][C]N=[C];98.0603:[C]([C])[C][C]N=[C][O];113.0708:[C]1[C][C][N]C1([C]=[N])[O];114.0551:[C]1[C][C]N([C]=O)[C]1[O];114.0916:[C]([C])([C])[C][C]N=[C][O];115.0579:[C]1[C][C]N([C]=O)[C]1[O];115.0951:[C]([C])([C])[C][C]N=[C][O];125.0701:[C]([C])([C])[C][C](C([N])=O)[N];126.0448:[C]([C])[C][C]([C]=O)N=[C][O];128.1071:[C]([C])([C])[C][C]C([N][C])=O;138.0776:[C]([C])([C])[C][C](C([N][C])=O)[N];141.0657:[C]1[C][C][N]C1(C(=N[C])[O])[O];143.0815:[C]1[C][C][N]C1(C(=N[C])[O])[O];153.0662:[C]1[C][C]N2C([C]N=[C]C12[O])=O;154.1235:[C][C][C][N]C([C][C][C]([C])[C])=O;166.1241:[C]1[C][C]N(C([C][C][C]([C])[C])=O)[C]1;169.059:[C]1[C][C]N2C([C]N=C(C12[O])[O])=O;170.0691:[C]1[C][C]N2C([C]N=C(C12[O])[O])=O;181.097:[C]([C])([C])[C][C]1C([N]C([C])([C]=N1)[O])=O;181.1337:[C]1[C][C][N]C1([C]=N[C][C][C]([C])[C])[O];182.1182:[C]1[C][C]N(C([C][C][C]([C])[C])=O)[C]1[O];183.1482:[C]1[C][C][N]C1([C]=N[C][C][C]([C])[C])[O];185.0937:[C]1[C][C]N2C([C]([C])N=C(C12[O])[O])=O;199.1443:[C]1[C][C][N]C1(C(=N[C][C][C]([C])[C])[O])[O];200.1477:[C]1[C][C][N]C1(C(=N[C][C][C]([C])[C])[O])[O];210.1125:[C]1[C][C]N2C([C]([C][C][C])N=C(C12[O])[O])=O 226.131742436 CNP0130982 C11H18N2O3 41.0393:[C3H6-H]+;43.0546:[C3H7]+;44.0494:[C2H4N+H]+H+;58.0655:[C3H6N+H]+H+;68.0494:[C4H5N]+H+;69.0537:[C4H5N+H]+H+;70.0642:[C4H5N+2H]+H+;72.0446:[C3H4NO+H]+H+;86.0602:[C4H7NO]+H+;86.0965:[C5H10N+H]+H+;87.0632:[C4H7NO+H]+H+;94.0644:[C6H9N-H]+;98.0603:[C5H8NO]+;113.0708:[C5H6N2O+2H]+H+;114.0551:[C5H7NO2]+H+;114.0916:[C6H11NO]+H+;115.0579:[C5H7NO2+H]+H+;115.0951:[C6H11NO+H]+H+;125.0701:[C6H10N2O-H]+;126.0448:[C6H8NO2]+;128.1071:[C7H12NO+H]+H+;138.0776:[C7H12N2O-2H]+;141.0657:[C6H9N2O2]+;143.0815:[C6H9N2O2+H]+H+;153.0662:[C7H7N2O2+H]+H+;154.1235:[C9H16NO]+;166.1241:[C10H15NO]+H+;169.059:[C7H9N2O3]+;170.0691:[C7H9N2O3]+H+;181.097:[C9H12N2O2]+H+;181.1337:[C10H16N2O]+H+;182.1182:[C10H17NO2-H]+;183.1482:[C10H16N2O+2H]+H+;185.0937:[C8H11N2O3+H]+H+;199.1443:[C10H18N2O2]+H+;200.1477:[C10H18N2O2+H]+H+;210.1125:[C10H15N2O3-H]+ UHFFFAOYSA YSKHAOVIZXUPFR 432.7210865656169 41.0393_10.3;43.0546_8.8;44.0494_6.8;58.0655_33.8;68.0494_112.2;69.0537_15.4;70.0642_7.8;72.0446_44.6;86.0602_999.0;86.0965_230.5;87.0632_24.6;94.0644_15.1;98.0603_7.7;113.0708_9.2;114.0551_150.6;114.0916_245.9;115.0579_6.5;115.0951_23.1;125.0701_13.1;126.0448_7.7;128.1071_27.7;138.0776_6.3;141.0657_7.1;143.0815_58.4;153.0662_12.1;154.1235_32.3;166.1241_12.0;169.059_14.0;170.0691_59.9;181.097_35.3;181.1337_32.3;182.1182_33.8;183.1482_29.2;185.0937_10.6;199.1443_476.4;200.1477_38.4;210.1125_46.1 37 50 340 340_CNP0130982 0.977380586991048 0.8995811707182902 InChI=1S/C11H18N2O3/c1-3-6(2)9-11(16)13-5-7(14)4-8(13)10(15)12-9/h6-9,14H,3-5H2,1-2H3,(H,12,15) 796.0;696.0;1549.0;1509.0;1113.0;1213.0;1309.0;958.0;653.0;1061.0;753.0;1156.0;1044.0;696.0;696.0;796.0;796.0;1671.0;1001.0;1406.0;1814.0;1001.0;1101.0;808.0;1349.0;1013.0;348.0;348.0;1549.0;753.0;1113.0;753.0;1639.0;896.0;653.0;753.0;448.0 2 41.0393:[C]([C])[C];43.0546:[C]([C])[C];44.0494:[N]([C])[C];58.0655:[C]([C])[C][N];68.0494:[C]1[C][C][N][C]1;69.0537:[C]1[C][C][N][C]1;70.0642:[C]([C])([C])[C][N];72.0446:[C]([C])([C][N])[O];86.0602:[C]1([C][C][N][C]1)[O];86.0965:[C]([C])[C]([C])[C][N];87.0632:[C]1([C][C][N][C]1)[O];94.0644:[C]([C])[C]([C])[C]N=[C];98.0603:[C]([C])([C])[C]N=[C][O];114.0551:[C]1([C][C]N([C]1)[C]=O)[O];114.0916:[C]([C])[C]([C])[C]N=[C][O];115.0579:[C]1([C][C]N([C]1)[C]=O)[O];115.0951:[C]([C])[C]([C])[C]N=[C][O];125.0701:[C]([C])[C]([C])[C](C([N])=O)[N];126.0448:[C]([C])([C])[C]([C]=O)N=[C][O];128.1071:[C]([C])[C]([C])[C]C([N][C])=O;138.0776:[C]([C])[C]([C])[C](C([N][C])=O)[N];141.0657:[C]1([C][C](C(=N[C])[O])[N][C]1)[O];143.0815:[C]1([C][C](C(=N[C])[O])[N][C]1)[O];153.0662:[C]1[C][C]2C(=N[C]C(N2[C]1)=O)[O];154.1235:[C]([C])[C]([C])[C]C(N([C])[C][C])=O;166.1241:[C]([C])[C]([C])[C]C(N1[C][C][C][C]1)=O;169.059:[C]1([C][C]2C(=N[C]C(N2[C]1)=O)[O])[O];170.0691:[C]1([C][C]2C(=N[C]C(N2[C]1)=O)[O])[O];171.1487:[C]([C])[C]([C])[C]N=C([C]([C])[N][C])[O];181.097:[C]([C])[C]([C])[C]1C([N][C]([C])C(=N1)[O])=O;181.1337:[C]([C])[C]([C])[C]N=C([C]1[C][C][C][N]1)[O];182.1182:[C]([C])[C]([C])[C]C(N1[C][C]([C][C]1)[O])=O;183.1482:[C]([C])[C]([C])[C]1[C]N([C])[C]([C])C(=N1)[O];185.0937:[C]1([C][C]2C(=N[C]([C])C(N2[C]1)=O)[O])[O];199.1443:[C]([C])[C]([C])[C]N=C([C]1[C][C]([C][N]1)[O])[O];200.1477:[C]([C])[C]([C])[C]N=C([C]1[C][C]([C][N]1)[O])[O];210.1125:[C]([C])([C])[C]1C(N2[C][C]([C][C]2C(=N1)[O])[O])=O 226.131742436 CNP0262476 C11H18N2O3 41.0393:[C3H6-H]+;43.0546:[C3H6]+H+;44.0494:[C2H3N+2H]+H+;58.0655:[C3H5N+2H]+H+;68.0494:[C4H4N+H]+H+;69.0537:[C4H4N+2H]+H+;70.0642:[C4H7N]+H+;72.0446:[C3H6NO]+;86.0602:[C4H7NO]+H+;86.0965:[C5H10N+H]+H+;87.0632:[C4H7NO+H]+H+;94.0644:[C6H9N-H]+;98.0603:[C5H8NO]+;114.0551:[C5H7NO2]+H+;114.0916:[C6H11NO]+H+;115.0579:[C5H7NO2+H]+H+;115.0951:[C6H11NO+H]+H+;125.0701:[C6H10N2O-H]+;126.0448:[C6H8NO2]+;128.1071:[C7H12NO+H]+H+;138.0776:[C7H12N2O-2H]+;141.0657:[C6H9N2O2]+;143.0815:[C6H9N2O2+H]+H+;153.0662:[C7H7N2O2+H]+H+;154.1235:[C9H15NO]+H+;166.1241:[C10H15NO]+H+;169.059:[C7H9N2O3]+;170.0691:[C7H9N2O3]+H+;171.1487:[C9H16N2O+2H]+H+;181.097:[C9H14N2O2-H]+;181.1337:[C10H15N2O+H]+H+;182.1182:[C10H17NO2-H]+;183.1482:[C10H16N2O+2H]+H+;185.0937:[C8H10N2O3+2H]+H+;199.1443:[C10H18N2O2]+H+;200.1477:[C10H18N2O2+H]+H+;210.1125:[C10H15N2O3-H]+ UHFFFAOYSA WXCHCACKITVXBI 432.5823859239592 41.0393_10.3;43.0546_8.8;44.0494_6.8;58.0655_33.8;68.0494_112.2;69.0537_15.4;70.0642_7.8;72.0446_44.6;86.0602_999.0;86.0965_230.5;87.0632_24.6;94.0644_15.1;98.0603_7.7;114.0551_150.6;114.0916_245.9;115.0579_6.5;115.0951_23.1;125.0701_13.1;126.0448_7.7;128.1071_27.7;138.0776_6.3;141.0657_7.1;143.0815_58.4;153.0662_12.1;154.1235_32.3;166.1241_12.0;169.059_14.0;170.0691_59.9;171.1487_20.0;181.097_35.3;181.1337_32.3;182.1182_33.8;183.1482_29.2;185.0937_10.6;199.1443_476.4;200.1477_38.4;210.1125_46.1 37 50 340 340_CNP0262476 0.9983640122012734 0.8991720396701192 InChI=1S/C11H18N2O3/c1-3-7(2)8-9(14)13-6-4-5-11(13,16)10(15)12-8/h7-8,16H,3-6H2,1-2H3,(H,12,15) 753.0;653.0;1406.0;1058.0;1013.0;1113.0;1213.0;1101.0;653.0;1061.0;753.0;1156.0;1044.0;1170.0;696.0;696.0;796.0;796.0;1671.0;1001.0;1406.0;1814.0;1001.0;1101.0;808.0;958.0;1013.0;348.0;348.0;808.0;1013.0;753.0;1213.0;653.0;653.0;753.0;448.0 2 41.0393:[C][C][C];43.0546:[C][C][C];44.0494:[C]([C])[N];58.0655:[C][C][C][N];68.0494:[C]1[C][C][N][C]1;69.0537:[C]1[C][C][N][C]1;70.0642:[C]1[C][C][N][C]1;72.0446:[C]([C])[N][C]=O;86.0602:[C]1[C][C][N][C]1[O];86.0965:[C]([C])[C]([C])[C][N];87.0632:[C]1[C][C][N][C]1[O];94.0644:[C]([C])[C]([C])[C]N=[C];98.0603:[C]([C])([C])[C]N=[C][O];113.0708:[C]1[C][C][N]C1([C]=[N])[O];114.0551:[C]1[C][C]N([C]=O)[C]1[O];114.0916:[C]([C])[C]([C])[C]N=[C][O];115.0579:[C]1[C][C]N([C]=O)[C]1[O];115.0951:[C]([C])[C]([C])[C]N=[C][O];125.0701:[C]([C])[C]([C])[C](C([N])=O)[N];126.0448:[C]([C])([C])[C]([C]=O)N=[C][O];128.1071:[C]([C])[C]([C])[C]C([N][C])=O;138.0776:[C]([C])[C]([C])[C](C([N][C])=O)[N];141.0657:[C]1[C][C][N]C1(C(=N[C])[O])[O];143.0815:[C]1[C][C][N]C1(C(=N[C])[O])[O];153.0662:[C]1[C][C]N2C([C]N=[C]C12[O])=O;154.1235:[C]([C])[C]([C])[C]C([N][C][C][C])=O;166.1241:[C]([C])[C]([C])[C]C(N1[C][C][C][C]1)=O;169.059:[C]1[C][C]N2C([C]N=C(C12[O])[O])=O;170.0691:[C]1[C][C]N2C([C]N=C(C12[O])[O])=O;181.097:[C]1[C][C]N2C([C]([C][C])N=[C]C12[O])=O;181.1337:[C]([C])[C]([C])[C]N=[C]C1([C][C][C][N]1)[O];182.1182:[C]([C])[C]([C])[C]C(N1[C][C][C][C]1[O])=O;183.1482:[C]([C])[C]([C])[C]N=[C]C1([C][C][C][N]1)[O];185.0937:[C]([C])[C]([C])[C]1C([N][C](C(=N1)[O])[O])=O;199.1443:[C]([C])[C]([C])[C]N=C(C1([C][C][C][N]1)[O])[O];200.1477:[C]([C])[C]([C])[C]N=C(C1([C][C][C][N]1)[O])[O];210.1125:[C]1[C][C]N2C([C]([C]([C])[C])N=C(C12[O])[O])=O 226.131742436 CNP0353035 C11H18N2O3 41.0393:[C3H6-H]+;43.0546:[C3H6]+H+;44.0494:[C2H4N+H]+H+;58.0655:[C3H6N+H]+H+;68.0494:[C4H5N]+H+;69.0537:[C4H5N+H]+H+;70.0642:[C4H5N+2H]+H+;72.0446:[C3H4NO+H]+H+;86.0602:[C4H7NO]+H+;86.0965:[C5H10N+H]+H+;87.0632:[C4H7NO+H]+H+;94.0644:[C6H9N-H]+;98.0603:[C5H8NO]+;113.0708:[C5H6N2O+2H]+H+;114.0551:[C5H7NO2]+H+;114.0916:[C6H11NO]+H+;115.0579:[C5H7NO2+H]+H+;115.0951:[C6H11NO+H]+H+;125.0701:[C6H10N2O-H]+;126.0448:[C6H8NO2]+;128.1071:[C7H12NO+H]+H+;138.0776:[C7H12N2O-2H]+;141.0657:[C6H9N2O2]+;143.0815:[C6H9N2O2+H]+H+;153.0662:[C7H7N2O2+H]+H+;154.1235:[C9H16NO]+;166.1241:[C10H15NO]+H+;169.059:[C7H9N2O3]+;170.0691:[C7H9N2O3]+H+;181.097:[C9H11N2O2+H]+H+;181.1337:[C10H16N2O]+H+;182.1182:[C10H17NO2-H]+;183.1482:[C10H16N2O+2H]+H+;185.0937:[C8H12N2O3]+H+;199.1443:[C10H18N2O2]+H+;200.1477:[C10H18N2O2+H]+H+;210.1125:[C10H15N2O3-H]+ UHFFFAOYSA JQIOBJUVYWKCSU 432.3856467182775 41.0393_10.3;43.0546_8.8;44.0494_6.8;58.0655_33.8;68.0494_112.2;69.0537_15.4;70.0642_7.8;72.0446_44.6;86.0602_999.0;86.0965_230.5;87.0632_24.6;94.0644_15.1;98.0603_7.7;113.0708_9.2;114.0551_150.6;114.0916_245.9;115.0579_6.5;115.0951_23.1;125.0701_13.1;126.0448_7.7;128.1071_27.7;138.0776_6.3;141.0657_7.1;143.0815_58.4;153.0662_12.1;154.1235_32.3;166.1241_12.0;169.059_14.0;170.0691_59.9;181.097_35.3;181.1337_32.3;182.1182_33.8;183.1482_29.2;185.0937_10.6;199.1443_476.4;200.1477_38.4;210.1125_46.1 37 50 340 340_CNP0353035 0.9772110134474814 0.8955237380485475 InChI=1S/C11H18N2O3/c1-6(2)5-7-11(16)13-8(10(15)12-7)3-4-9(13)14/h6-9,14H,3-5H2,1-2H3,(H,12,15) 796.0;348.0;1509.0;1013.0;1113.0;1213.0;958.0;653.0;1061.0;753.0;1156.0;1044.0;1170.0;696.0;696.0;796.0;796.0;1671.0;1001.0;1449.0;1001.0;1101.0;808.0;1001.0;1013.0;348.0;348.0;753.0;1013.0;753.0;1213.0;448.0;653.0;753.0;448.0 2 41.0393:[C]([C])[C];43.0546:[C]([C])[C];44.0494:[C]([C])[N];68.0494:[C]1[C][C][N][C]1;69.0537:[C]1[C][C][N][C]1;70.0642:[C]1[C][C][N][C]1;72.0446:[C]([C])[C]([N])[O];86.0602:[C]1[C][C][N][C]1[O];86.0965:[C]([C])([C])[C][C][N];87.0632:[C]1[C][C][N][C]1[O];94.0644:[C]([C])([C])[C][C]N=[C];98.0603:[C]([C])[C][C]N=[C][O];113.0708:[C]1[C][C](C(=[N])[O])[N][C]1;114.0551:[C]1[C][C]N([C]1[O])[C]=O;114.0916:[C]([C])([C])[C][C]N=[C][O];115.0579:[C]1[C][C]N([C]1[O])[C]=O;115.0951:[C]([C])([C])[C][C]N=[C][O];125.0701:[C]([C])([C])[C][C](C([N])=O)[N];126.0448:[C]([C])[C][C]([C]=O)N=[C][O];128.1071:[C]([C])([C])[C][C]N=C([C])[O];141.0657:[C]1[C][C](C(=N[C])[O])[N][C]1[O];143.0815:[C]1[C][C](C(=N[C])[O])[N][C]1[O];153.0662:[C]1[C][C]2C(=N[C]C(N2[C]1)=O)[O];154.1235:[C][C][C]C(=N[C][C][C]([C])[C])[O];166.1241:[C]1[C][C]N([C]1)C([C][C][C]([C])[C])=O;169.059:[C]1[C][C]2C(=N[C]C(N2[C]1[O])=O)[O];170.0691:[C]1[C][C]2C(=N[C]C(N2[C]1[O])=O)[O];181.097:[C]([C])([C])[C][C]1C([N][C]([C])C(=N1)[O])=O;181.1337:[C]1[C][C](C(=N[C][C][C]([C])[C])[O])[N][C]1;182.1182:[C]1[C][C]N([C]1[O])C([C][C][C]([C])[C])=O;183.1482:[C]1[C][C](C(=N[C][C][C]([C])[C])[O])[N][C]1;185.0937:[C]1[C][C]2C(=N[C]([C])C(N2[C]1[O])=O)[O];199.1443:[C]1[C][C](C(=N[C][C][C]([C])[C])[O])[N][C]1[O];200.1477:[C]1[C][C](C(=N[C][C][C]([C])[C])[O])[N][C]1[O];210.1125:[C]1[C][C]2C(=N[C]([C][C][C])C(N2[C]1[O])=O)[O] 226.131742436 CNP0292997 C11H18N2O3 41.0393:[C3H6-H]+;43.0546:[C3H7]+;44.0494:[C2H3N+2H]+H+;68.0494:[C4H5N]+H+;69.0537:[C4H5N+H]+H+;70.0642:[C4H5N+2H]+H+;72.0446:[C3H6NO]+;86.0602:[C4H7NO]+H+;86.0965:[C5H10N+H]+H+;87.0632:[C4H7NO+H]+H+;94.0644:[C6H9N-H]+;98.0603:[C5H8NO]+;113.0708:[C5H6N2O+2H]+H+;114.0551:[C5H7NO2]+H+;114.0916:[C6H11NO]+H+;115.0579:[C5H7NO2+H]+H+;115.0951:[C6H11NO+H]+H+;125.0701:[C6H10N2O-H]+;126.0448:[C6H8NO2]+;128.1071:[C7H12NO+H]+H+;141.0657:[C6H9N2O2]+;143.0815:[C6H9N2O2+H]+H+;153.0662:[C7H7N2O2+H]+H+;154.1235:[C9H16NO]+;166.1241:[C10H15NO]+H+;169.059:[C7H9N2O3]+;170.0691:[C7H9N2O3]+H+;181.097:[C9H14N2O2-H]+;181.1337:[C10H16N2O]+H+;182.1182:[C10H17NO2-H]+;183.1482:[C10H16N2O+2H]+H+;185.0937:[C8H11N2O3+H]+H+;199.1443:[C10H18N2O2]+H+;200.1477:[C10H18N2O2+H]+H+;210.1125:[C10H15N2O3-H]+ UHFFFAOYSA HPHCHBVVCGFPNC 430.6312847202717 41.0393_10.3;43.0546_8.8;44.0494_6.8;68.0494_112.2;69.0537_15.4;70.0642_7.8;72.0446_44.6;86.0602_999.0;86.0965_230.5;87.0632_24.6;94.0644_15.1;98.0603_7.7;113.0708_9.2;114.0551_150.6;114.0916_245.9;115.0579_6.5;115.0951_23.1;125.0701_13.1;126.0448_7.7;128.1071_27.7;141.0657_7.1;143.0815_58.4;153.0662_12.1;154.1235_32.3;166.1241_12.0;169.059_14.0;170.0691_59.9;181.097_35.3;181.1337_32.3;182.1182_33.8;183.1482_29.2;185.0937_10.6;199.1443_476.4;200.1477_38.4;210.1125_46.1 35 50 340 340_CNP0292997 0.9881402941606824 0.8940725353955024 InChI=1S/C11H18N2O3/c1-7(2)5-8-6-12-9(11(3,4)15)10(14)13(8)16/h6-7,15-16H,5H2,1-4H3 708.0;348.0;1013.0;1113.0;1213.0;1058.0;1320.0;653.0;753.0;932.0;958.0;1101.0;1266.0;610.0;610.0;710.0;710.0;796.0;1596.0;1101.0;1001.0;1101.0;1113.0;670.0;1101.0;753.0;348.0;348.0;958.0;875.0;1058.0;1075.0;448.0;653.0;753.0;448.0 2 41.0393:[C]([C])[C];43.0546:[C]([C])[C];68.0494:[C]([C])([C])[c][n];69.0537:[C]([C])([C])[c][n];70.0642:[C]([C])([C])[c][n];72.0446:c([C])([c])n[O];80.0494:[C]([C])([C])[c]n[c];86.0602:C([C])([C])([c][n])[O];87.0632:C([C])([C])([c][n])[O];94.0644:[C]([C])([C])[C]c([c])[n];98.0603:[C]([C])[C]c([c])n[O];110.0967:[C]([C])([C])[C][c][c]n[c];113.0708:[C]([C])[C]c([c][n])n[O];114.0551:c(c(C([C])([C])[O])[n])=O;114.0916:[C]([C])([C])[C]c([c])n[O];115.0579:c(c(C([C])([C])[O])[n])=O;115.0951:[C]([C])([C])[C]c([c])n[O];126.0448:c1([C])[c]n[c]c(n1[O])=O;128.1071:[C]([C])([C])[C]c([c])n([c])[O];138.0776:[C]([C])([C])[C]c([c]n[c])n[O];141.0657:[c]([c]n[c]C([C])([C])[O])n[O];143.0815:[c]([c]n[c]C([C])([C])[O])n[O];148.112:[C]([C])([C])[C][c][c]n[c][C]([C])[C];153.0662:[c]1[c]nc(c(n1)=O)C([C])([C])[O];154.1235:[C]([C])[C][c][c]n[c]C([C])([C])[O];166.1241:[C]([C])([C])[C][c][c]n[c]C([C])([C])[O];169.059:[c]1[c]nc(c(n1[O])=O)C([C])([C])[O];170.0691:[c]1[c]nc(c(n1[O])=O)C([C])([C])[O];181.097:[C]([C])[C][c][c]nc(c=O)C([C])([C])[O];181.1337:[C]([C])([C])[C]c([c]n[c]C([C])([C])[O])[n];182.1182:[C]([C])[C][c][c]nc(c=O)C([C])([C])[O];183.1482:[C]([C])([C])[C]c([c]n[c]C([C])([C])[O])[n];185.0937:c1([C])[c]nc(c(n1[O])=O)C([C])([C])[O];199.1443:[C]([C])([C])[C]c([c]n[c]C([C])([C])[O])n[O];200.1477:[C]([C])([C])[C]c([c]n[c]C([C])([C])[O])n[O];210.1125:[C]([C])[C]c1[c]nc(c(n1[O])=O)C([C])([C])[O] 226.131742436 CNP0332178 C11H18N2O3 41.0393:[C3H5]+;43.0546:[C3H7]+;68.0494:[C4H5N]+H+;69.0537:[C4H5N+H]+H+;70.0642:[C4H5N+2H]+H+;72.0446:[C3H4NO+H]+H+;80.0494:[C5H6N]+;86.0602:[C4H7NO]+H+;87.0632:[C4H7NO+H]+H+;94.0644:[C6H9N-H]+;98.0603:[C5H8NO]+;110.0967:[C7H10N+H]+H+;113.0708:[C5H8N2O]+H+;114.0551:[C5H7NO2]+H+;114.0916:[C6H11NO]+H+;115.0579:[C5H7NO2+H]+H+;115.0951:[C6H11NO+H]+H+;126.0448:[C5H4N2O2+H]+H+;128.1071:[C7H11NO+2H]+H+;138.0776:[C7H11N2O-H]+;141.0657:[C6H9N2O2]+;143.0815:[C6H9N2O2+H]+H+;148.112:[C10H15N-H]+;153.0662:[C7H7N2O2+H]+H+;154.1235:[C9H14NO+H]+H+;166.1241:[C10H17NO-H]+;169.059:[C7H9N2O3]+;170.0691:[C7H9N2O3]+H+;181.097:[C10H14NO2]+H+;181.1337:[C10H16N2O]+H+;182.1182:[C10H14NO2+H]+H+;183.1482:[C10H16N2O+2H]+H+;185.0937:[C8H11N2O3+H]+H+;199.1443:[C10H18N2O2]+H+;200.1477:[C10H18N2O2+H]+H+;210.1125:[C10H15N2O3-H]+ UHFFFAOYSA BNARQUJNUSGNLD 429.93344362872 41.0393_10.3;43.0546_8.8;68.0494_112.2;69.0537_15.4;70.0642_7.8;72.0446_44.6;80.0494_26.1;86.0602_999.0;87.0632_24.6;94.0644_15.1;98.0603_7.7;110.0967_7.5;113.0708_9.2;114.0551_150.6;114.0916_245.9;115.0579_6.5;115.0951_23.1;126.0448_7.7;128.1071_27.7;138.0776_6.3;141.0657_7.1;143.0815_58.4;148.112_8.9;153.0662_12.1;154.1235_32.3;166.1241_12.0;169.059_14.0;170.0691_59.9;181.097_35.3;181.1337_32.3;182.1182_33.8;183.1482_29.2;185.0937_10.6;199.1443_476.4;200.1477_38.4;210.1125_46.1 36 50 340 340_CNP0332178 0.44789473316599554 0.8797149165506327 InChI=1S/C11H18N2O3/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16) 796.0;348.0;1101.0;1244.0;1201.0;1101.0;1101.0;1201.0;1201.0;1774.0;1058.0;1101.0;1113.0;1013.0;1191.0;1101.0;1786.0;753.0;1013.0;696.0;796.0;1226.0;808.0;970.0;753.0;1170.0;448.0;610.0;710.0;448.0 2 41.0393:[C]([C])[C];43.0546:[C]([C])[C];86.0602:[C]([C])[C]C(=[N])[O];86.1187:[C]([C])[C][C]([C])[C];87.0632:[C]([C])[C]C(=[N])[O];114.0551:[C]([C])[C]C(=N[C]=O)[O];114.0916:[C]([C])[C]([C][C])C(=[N])[O];115.0579:[C]([C])[C]C(=N[C]=O)[O];115.0951:[C]([C])[C]([C][C])C(=[N])[O];125.0701:[C]([C])C([C][C])([C][O])[C][O];126.0448:[C]([C])[C](C(=[N])[O])C(=[N])[O];128.1071:[C]([C])[C]([C]([C])[C])C(=[N])[O];136.112:[C]([C])[C][C]([C])[C]([C][C])[C]=[N];137.115:[C]([C])[C][C]([C])[C]([C][C])[C]=[N];141.0657:[C]([C])[C]1C(=N[C]N=C1[O])[O];153.0662:[C]([C])[C]([C]([C])[C])C(=N[C]=O)[O];153.139:[C]([C])[C][C]([C])C([C][C])([C])[C][O];154.1235:[C]([C])[C][C]([C])[C]([C][C])C(=[N])[O];166.1241:[C]([C])[C][C]([C])[C]([C][C])[C]=N[C]=O;169.059:[C]([C])C1([C])C(=NC(N=C1[O])=O)[O];170.0691:[C]([C])C1([C])C(=NC(N=C1[O])=O)[O];171.1487:[C]([C])[C][C]([C])C([C][C])([C][O])[C][O];181.097:[C]([C])C1([C]([C])[C])[C]=NC(N=C1[O])=O;181.1337:[C]([C])[C][C]([C])C([C][C])([C]=[N])C(=[N])[O];182.1182:[C]([C])[C][C]([C])[C]([C][C])C(=N[C]=O)[O];183.1482:[C]([C])[C][C]([C])C([C][C])([C]=[N])C(=[N])[O];185.0937:[C]([C])C1([C][C])C(=NC(N=C1[O])=O)[O];199.1443:[C]([C])[C][C]([C])C([C][C])(C(=[N])[O])C(=[N])[O];200.1477:[C]([C])[C][C]([C])C([C][C])(C(=[N])[O])C(=[N])[O];210.1125:[C]([C])C1([C]([C])[C][C])C(=NC(N=C1[O])=O)[O] 226.131742436 CNP0254987 C11H18N2O3 41.0393:[C3H6-H]+;43.0546:[C3H7]+;86.0602:[C4H6NO+H]+H+;86.1187:[C6H11+2H]+H+;87.0632:[C4H6NO+2H]+H+;114.0551:[C5H6NO2+H]+H+;114.0916:[C6H10NO+H]+H+;115.0579:[C5H6NO2+2H]+H+;115.0951:[C6H10NO+2H]+H+;125.0701:[C7H11O2-2H]+;126.0448:[C5H7N2O2-H]+;128.1071:[C7H12NO+H]+H+;136.112:[C9H15N-H]+;137.115:[C9H15N]+;141.0657:[C6H7N2O2+H]+H+;153.0662:[C8H12NO2-H]+;153.139:[C10H14O+2H]+H+;154.1235:[C9H17NO-H]+;166.1241:[C10H15NO]+H+;169.059:[C7H8N2O3]+H+;170.0691:[C7H8N2O3+H]+H+;171.1487:[C10H18O2]+H+;181.097:[C9H11N2O2+H]+H+;181.1337:[C10H16N2O]+H+;182.1182:[C10H17NO2-H]+;183.1482:[C10H16N2O+2H]+H+;185.0937:[C8H11N2O3+H]+H+;199.1443:[C10H18N2O2]+H+;200.1477:[C10H18N2O2+H]+H+;210.1125:[C10H15N2O3-H]+ UHFFFAOYSA WEXRUCMBJFQVBZ 423.0292828722856 41.0393_10.3;43.0546_8.8;86.0602_999.0;86.1187_6.5;87.0632_24.6;114.0551_150.6;114.0916_245.9;115.0579_6.5;115.0951_23.1;125.0701_13.1;126.0448_7.7;128.1071_27.7;136.112_184.4;137.115_26.1;141.0657_7.1;153.0662_12.1;153.139_153.7;154.1235_32.3;166.1241_12.0;169.059_14.0;170.0691_59.9;171.1487_20.0;181.097_35.3;181.1337_32.3;182.1182_33.8;183.1482_29.2;185.0937_10.6;199.1443_476.4;200.1477_38.4;210.1125_46.1 30 50 340 340_CNP0254987 0.456085352688427 0.8712325217458169 InChI=1S/C11H18N2O3/c1-5-11(6-2)8(14)12-10(16)13(7(3)4)9(11)15/h7H,5-6H2,1-4H3,(H,12,14,16) 1044.0;305.0;1058.0;610.0;1453.0;1353.0;1353.0;1058.0;610.0;710.0;1113.0;1001.0;1213.0;653.0;653.0;753.0;753.0;958.0;1101.0;1596.0;1256.0;1639.0;1070.0;753.0;1278.0;653.0;610.0;808.0;970.0;753.0;1170.0;405.0;610.0;710.0;448.0 2 41.0393:[C]([C])[C];43.0546:[C]([C])[C];44.0494:[C]([C])[N];58.0655:[C]([C])([C])[N];68.0494:[C]([C])([C])[N][C];69.0537:[C]([C])([C])[N][C];70.0642:[C]([C])([C])[N][C];72.0446:[C]([C])[N][C]=O;86.0602:[C]([C])([C])[N][C]=O;87.0632:[C]([C])([C])[N][C]=O;94.0644:[C]([C])[C]([C][C])[C]=[N];98.0603:[C]([C])[C]([C])C(=[N])[O];113.0708:[C]([C])([C])[N]C(N=[C])=O;114.0551:[C]([C])([C])N([C]=O)[C]=O;114.0916:[C]([C])[C]([C][C])C(=[N])[O];115.0579:[C]([C])([C])N([C]=O)[C]=O;115.0951:[C]([C])[C]([C][C])C(=[N])[O];126.0448:[C]([C])C([C])(C(=[N])[O])[C]=O;128.1071:[C]([C])[C]C([N][C]([C])[C])=O;137.115:[C]([C])[C]([C][C])[C][N][C]([C])[C];141.0657:[C]([C])([C])N([C]=O)C(N=[C])=O;143.0815:[C]([C])([C])N([C])C(N=[C][O])=O;153.0662:[C]([C])C([C][C])([C]=N[C]=O)[C]=O;154.1235:[C]([C])[C]([C][C])C([N][C]([C])[C])=O;166.1241:[C]([C])C([C][C])([C])C([N][C]([C])[C])=O;169.059:[C]([C])C1([C])C(=NC([N]C1=O)=O)[O];170.0691:[C]([C])C([C][C])(C(=N[C]=O)[O])[C]=O;181.097:[C]([C])[C]1[C]=NC(N([C]([C])[C])C1=O)=O;181.1337:[C]([C])C([C][C])([C]=[N])C([N][C]([C])[C])=O;182.1182:[C]([C])[C]([C][C])C(N([C]([C])[C])[C]=O)=O;183.1482:[C]([C])C([C][C])([C]=[N])C([N][C]([C])[C])=O;185.0937:[C]([C])C1([C][C])C(=NC([N]C1=O)=O)[O];199.1443:[C]([C])C([C][C])(C(=[N])[O])C([N][C]([C])[C])=O;200.1477:[C]([C])C([C][C])(C(=[N])[O])C([N][C]([C])[C])=O;210.1125:[C]([C])C1([C])C(=NC(N([C]([C])[C])C1=O)=O)[O] 226.131742436 CNP0089413 C11H18N2O3 41.0393:[C3H5]+;43.0546:[C3H7]+;44.0494:[C2H4N+H]+H+;58.0655:[C3H7N]+H+;68.0494:[C4H7N-H]+;69.0537:[C4H7N]+;70.0642:[C4H7N]+H+;72.0446:[C3H4NO+H]+H+;86.0602:[C4H7NO]+H+;87.0632:[C4H7NO+H]+H+;94.0644:[C6H9N-H]+;98.0603:[C5H8NO]+;113.0708:[C5H6N2O+2H]+H+;114.0551:[C5H7NO2]+H+;114.0916:[C6H11NO]+H+;115.0579:[C5H7NO2+H]+H+;115.0951:[C6H11NO+H]+H+;126.0448:[C6H8NO2]+;128.1071:[C7H12NO+H]+H+;137.115:[C9H17N-2H]+;141.0657:[C6H6N2O2+2H]+H+;143.0815:[C6H8N2O2+2H]+H+;153.0662:[C8H9NO2+H]+H+;154.1235:[C9H17NO-H]+;166.1241:[C10H15NO]+H+;169.059:[C7H8N2O3]+H+;170.0691:[C8H11NO3]+H+;181.097:[C9H11N2O2+H]+H+;181.1337:[C10H16N2O]+H+;182.1182:[C10H17NO2-H]+;183.1482:[C10H16N2O+2H]+H+;185.0937:[C8H11N2O3+H]+H+;199.1443:[C10H18N2O2]+H+;200.1477:[C10H18N2O2+H]+H+;210.1125:[C10H15N2O3-H]+ UHFFFAOYSA AKBNYULNQSFESQ 418.9503462488274 41.0393_10.3;43.0546_8.8;44.0494_6.8;58.0655_33.8;68.0494_112.2;69.0537_15.4;70.0642_7.8;72.0446_44.6;86.0602_999.0;87.0632_24.6;94.0644_15.1;98.0603_7.7;113.0708_9.2;114.0551_150.6;114.0916_245.9;115.0579_6.5;115.0951_23.1;126.0448_7.7;128.1071_27.7;137.115_26.1;141.0657_7.1;143.0815_58.4;153.0662_12.1;154.1235_32.3;166.1241_12.0;169.059_14.0;170.0691_59.9;181.097_35.3;181.1337_32.3;182.1182_33.8;183.1482_29.2;185.0937_10.6;199.1443_476.4;200.1477_38.4;210.1125_46.1 35 50 340 340_CNP0089413 0.518359503131761 0.8593066434546158 InChI=1S/C11H18N2O3/c1-2-3-12-11(7-15-8-11)5-9-4-10(6-14)16-13-9/h4,12,14H,2-3,5-8H2,1H3 1673.0;305.0;653.0;305.0;1244.0;1144.0;1044.0;653.0;653.0;1144.0;753.0;1244.0;796.0;1268.0;1624.0;448.0;348.0;1860.0;348.0;1945.0;1524.0;1101.0;348.0;2045.0;1945.0;1567.0;1101.0;1803.0;653.0;1225.0;1704.0;1013.0;405.0;796.0;1168.0;1568.0;2258.0;405.0;2044.0;2144.0;448.0 2 41.0393:[c]([c])[C];43.0546:[C]([C])[C];44.0494:[C]([C])[N];58.0655:[C]([C])[C][N];68.0494:[C]([C])[C][N][C];69.0537:[C]([C])[C][N][C];70.0642:[C]([C])[C][N][C];72.0446:[C]1([C]O[C]1)[N];86.0602:C1([C])([C]O[C]1)[N];86.0965:[C]([C])[C][N][C][C];87.0632:C1([C])([C]O[C]1)[N];87.1001:[C]([C])[C][N][C][C];98.0603:[C]([C])[N][C]1[C]O[C]1;110.0967:[C]([C])[C][N]C([C])([C])[C];113.0708:[c]([C]C1([C]O[C]1)[N])[n];114.0551:c1([c]c([C][O])on1)[C];114.0916:[C]([C])[C][N][C]1[C]O[C]1;115.0579:[c]([C][C]1[C]O[C]1)no;115.0951:[C]([C])[C][N][C]1[C]O[C]1;124.1127:[C]([C])[C][N]C([C][c])([C])[C];125.0701:c([c])([C]C1([C]O[C]1)[N])[n];126.0448:c1([c]c([C][O])on1)[C][C];128.1071:[C]([C])[C][N]C1([C])[C]O[C]1;136.112:[C]([C])[C][N]C([C][c][c])([C])[C];137.115:[C]([C])[C][N]C([C][c][c])([C])[C];138.0776:c([c])([C]C1([C]O[C]1)[N][C])[n];141.0657:c1([c]c([C][O])on1)[C][C][N];143.0815:[c]([C]C1([C]O[C]1)[N][C])no;153.0662:c1([c][c]on1)[C]C2([C]O[C]2)[N];154.1235:[C]([C])[C][N]C1([C][c][c])[C]O[C]1;166.1241:[C]([C])[C][N]C1([C][c][c][c])[C]O[C]1;169.059:c1([c]c([C][O])on1)[C][C]([C][O])[N];170.0691:c1([c]c([C][O])on1)[C][C]2[C]O[C]2;181.097:[C]([C])[C][N][C][C]c1[c]c([C][O])on1;181.1337:[C]([C])[C][N]C([C]c1[c][c]on1)([C])[C];182.1182:[C]([C])[C][N]C1([C][c][c][c]o)[C]O[C]1;183.1482:[C]([C])[C][N][C]([C]c([c][c][C][O])[n])[C];185.0937:c1([c]c([C][O])on1)[C]C2([C]O[C]2)[N];199.1443:[C]([C])[C][N]C([C][c]no[c][C][O])([C])[C];200.1477:[C]([C])[C][N]C([C][c]no[c][C][O])([C])[C];210.1125:[C]([C])[N]C1([C]c2[c]c([C][O])on2)[C]O[C]1 226.131742436 CNP0244564 C11H18N2O3 41.0393:[C3H3+H]+H+;43.0546:[C3H7]+;44.0494:[C2H5N]+H+;58.0655:[C3H8N]+;68.0494:[C4H8N-2H]+;69.0537:[C4H8N-H]+;70.0642:[C4H8N]+;72.0446:[C3H5NO]+H+;86.0602:[C4H7NO]+H+;86.0965:[C5H10N+H]+H+;87.0632:[C4H7NO+H]+H+;87.1001:[C5H10N+2H]+H+;98.0603:[C5H9NO-H]+;110.0967:[C7H14N-2H]+;113.0708:[C5H7N2O+H]+H+;114.0551:[C5H6NO2+H]+H+;114.0916:[C6H12NO]+;115.0579:[C5H6NO2+2H]+H+;115.0951:[C6H12NO]+H+;124.1127:[C8H14N]+;125.0701:[C6H8N2O]+H+;126.0448:[C6H6NO2+H]+H+;128.1071:[C7H14NO]+;136.112:[C9H15N-H]+;137.115:[C9H15N]+;138.0776:[C7H10N2O]+;141.0657:[C6H7N2O2+H]+H+;143.0815:[C6H9N2O2+H]+H+;153.0662:[C7H8N2O2]+H+;154.1235:[C9H15NO]+H+;166.1241:[C10H15NO]+H+;169.059:[C7H9N2O3]+;170.0691:[C8H10NO3+H]+H+;181.097:[C9H14N2O2-H]+;181.1337:[C10H15N2O+H]+H+;182.1182:[C10H15NO2]+H+;183.1482:[C10H16N2O+2H]+H+;185.0937:[C8H11N2O3+H]+H+;199.1443:[C10H17N2O2+H]+H+;200.1477:[C10H17N2O2+2H]+H+;210.1125:[C10H15N2O3-H]+ UHFFFAOYSA NJAMZQSZICDPIJ 413.2155387035258 41.0393_10.3;43.0546_8.8;44.0494_6.8;58.0655_33.8;68.0494_112.2;69.0537_15.4;70.0642_7.8;72.0446_44.6;86.0602_999.0;86.0965_230.5;87.0632_24.6;87.1001_15.4;98.0603_7.7;110.0967_7.5;113.0708_9.2;114.0551_150.6;114.0916_245.9;115.0579_6.5;115.0951_23.1;124.1127_10.8;125.0701_13.1;126.0448_7.7;128.1071_27.7;136.112_184.4;137.115_26.1;138.0776_6.3;141.0657_7.1;143.0815_58.4;153.0662_12.1;154.1235_32.3;166.1241_12.0;169.059_14.0;170.0691_59.9;181.097_35.3;181.1337_32.3;182.1182_33.8;183.1482_29.2;185.0937_10.6;199.1443_476.4;200.1477_38.4;210.1125_46.1 41 50 340 340_CNP0244564 0.4426757270294943 0.8487349347016279 InChI=1S/C11H18N2O3/c1-7(2)5-8-10(14)13(16)9(6-12-8)11(3,4)15/h6-7,15-16H,5H2,1-4H3 708.0;348.0;1001.0;1001.0;1101.0;1278.0;1239.0;1339.0;1453.0;832.0;1101.0;1240.0;710.0;1761.0;610.0;1861.0;832.0;796.0;1101.0;710.0;610.0;1113.0;670.0;1101.0;753.0;348.0;348.0;958.0;875.0;1058.0;1075.0;448.0;653.0;753.0;448.0 2 41.0393:[C]([C])[C];43.0546:[C]([C])[C];68.0494:[C]([C])[C][c][n];69.0537:[C]([C])[C][c][n];70.0642:[C]([C])[C][c][n];80.0494:[c]([c][n])[C]([C])[C];86.0602:C([C])([C])([c][n])[O];87.0632:C([C])([C])([c][n])[O];94.0644:[C]([C])([C])[C]c([c])[n];98.0603:c([c])(C([C])([C])[O])[n];110.0967:[C]([C])([C])[C][c]n[c][c];113.0708:c([c][n])(C([C])([C])[O])[n];114.0551:c([c])(C([C])([C])[O])n[O];114.0916:[C]([C])([C])[C][c][c]n[O];115.0579:c([c])(C([C])([C])[O])n[O];115.0951:[C]([C])([C])[C][c][c]n[O];125.0701:[C]([C])([C])[C]c(c([n])=O)[n];126.0448:c1([C])c(n([c][c]n1)[O])=O;138.0776:[C]([C])([C])[C][c]n[c][c]n[O];141.0657:[C]([C])([C])[C]c(c(n[O])=O)[n];143.0815:[C]([C])([C])[C]c(c(n[O])=O)[n];148.112:[C]([C])([C])[C][c]n[c][c][C]([C])[C];153.0662:c1([c]n[c]c(n1)=O)C([C])([C])[O];154.1235:[C]([C])[C][c]n[c][c]C([C])([C])[O];166.1241:[C]([C])([C])[C][c]n[c][c]C([C])([C])[O];169.059:c1([c]n[c]c(n1[O])=O)C([C])([C])[O];170.0691:c1([c]n[c]c(n1[O])=O)C([C])([C])[O];181.097:[C]([C])[C]c(c=O)n[c][c]C([C])([C])[O];181.1337:[C]([C])([C])[C][c]n[c]c(C([C])([C])[O])[n];182.1182:[C]([C])[C]c(c=O)n[c][c]C([C])([C])[O];183.1482:[C]([C])([C])[C][c]n[c]c(C([C])([C])[O])[n];185.0937:c1([C])c(n(c([c]n1)C([C])([C])[O])[O])=O;199.1443:[C]([C])([C])[C][c]n[c]c(C([C])([C])[O])n[O];200.1477:[C]([C])([C])[C][c]n[c]c(C([C])([C])[O])n[O];210.1125:[C]([C])[C]c1c(n(c([c]n1)C([C])([C])[O])[O])=O 226.131742436 CNP0224945 C11H18N2O3 41.0393:[C3H5]+;43.0546:[C3H7]+;68.0494:[C4H6N]+;69.0537:[C4H6N]+H+;70.0642:[C4H6N+H]+H+;80.0494:[C5H6N]+;86.0602:[C4H6NO+H]+H+;87.0632:[C4H6NO+2H]+H+;94.0644:[C6H9N-H]+;98.0603:[C5H7NO]+H+;110.0967:[C7H10N+H]+H+;113.0708:[C5H7N2O+H]+H+;114.0551:[C5H9NO2-H]+;114.0916:[C6H10NO+H]+H+;115.0579:[C5H9NO2]+;115.0951:[C6H10NO+2H]+H+;125.0701:[C6H8N2O]+H+;126.0448:[C5H4N2O2+H]+H+;138.0776:[C7H11N2O-H]+;141.0657:[C6H10N2O2-H]+;143.0815:[C6H10N2O2]+H+;148.112:[C10H15N-H]+;153.0662:[C7H7N2O2+H]+H+;154.1235:[C9H14NO+H]+H+;166.1241:[C10H17NO-H]+;169.059:[C7H9N2O3]+;170.0691:[C7H9N2O3]+H+;181.097:[C10H14NO2]+H+;181.1337:[C10H16N2O]+H+;182.1182:[C10H14NO2+H]+H+;183.1482:[C10H16N2O+2H]+H+;185.0937:[C8H11N2O3+H]+H+;199.1443:[C10H18N2O2]+H+;200.1477:[C10H18N2O2+H]+H+;210.1125:[C10H15N2O3-H]+ UHFFFAOYSA LLLBVGMYOBFXHJ 408.1319118508103 41.0393_10.3;43.0546_8.8;68.0494_112.2;69.0537_15.4;70.0642_7.8;80.0494_26.1;86.0602_999.0;87.0632_24.6;94.0644_15.1;98.0603_7.7;110.0967_7.5;113.0708_9.2;114.0551_150.6;114.0916_245.9;115.0579_6.5;115.0951_23.1;125.0701_13.1;126.0448_7.7;138.0776_6.3;141.0657_7.1;143.0815_58.4;148.112_8.9;153.0662_12.1;154.1235_32.3;166.1241_12.0;169.059_14.0;170.0691_59.9;181.097_35.3;181.1337_32.3;182.1182_33.8;183.1482_29.2;185.0937_10.6;199.1443_476.4;200.1477_38.4;210.1125_46.1 35 50 340 340_CNP0224945 0.4369961265295755 0.7939878318239543 InChI=1S/C11H18N2O3/c14-11-13-4-3-12(7-10(13)8-16-11)9-1-5-15-6-2-9/h9-10H,1-8H2 1001.0;1101.0;1015.0;1058.0;1406.0;1306.0;1306.0;1275.0;1306.0;1475.0;1406.0;710.0;1430.0;970.0;653.0;653.0;753.0;753.0;1473.0;1025.0;710.0;610.0;1461.0;1404.0;305.0;405.0;796.0;1373.0;1306.0;1473.0;1518.0;796.0;765.0;665.0;1263.0;665.0;765.0 2 41.0393:[C]([C])[C];43.0546:[C]([C])[C];44.0494:[C][C][N];58.0655:[C][C][N][C];68.0494:[C][C][N][C][C];69.0537:[C][C][N][C][C];70.0642:[C][C][N][C][C];72.0446:[C]([C])([C][O])[N];86.0602:[C]([C][C][N])O[C];86.0965:[C]([C])[N][C]([C])[C];87.0632:[C]([C][C][N])O[C];98.0603:[C]1[C][C]([C][C]O1)[N];110.0967:[C][C][N][C]([C][C])[C][C];113.0708:[C]1[C][N][C][C]([C][O])[N]1;114.0551:[C]1([C])[C]OC(N1[C])=O;114.0916:[C]1[C][C]([C][C]O1)[N][C];115.0579:[C]1([C])[C]OC(N1[C])=O;115.0951:[C]1[C][C]([C][C]O1)[N][C];124.1127:[C][C]N([C])[C]([C][C])[C][C];125.0701:[C]1[C][N][C][C]([C])N1[C]=O;126.0448:[C]([C])N1[C]([C])[C]OC1=O;128.1071:[C][C][N][C]1[C][C]O[C][C]1;137.115:[C]1[C]N([C][C]([C])[N]1)[C]([C])[C];138.0776:[C]1[C]N([C][C]N1[C]=O)[C][C];141.0657:[C]1[C][N][C][C]2[C]OC(N12)=O;143.0815:[C]1[C][N][C][C]2[C]OC(N12)=O;153.0662:[C]1[C]N([C][C]2[C]OC(N12)=O)[C];153.139:[C]1[C]N([C][C][N]1)[C]([C][C])[C][C];154.1235:[C][C]N([C][C])[C]([C])[C][C]O[C];154.1421:[C]1[C]N([C][C][N]1)[C]([C][C])[C][C];171.1487:[C]1[C][C]([C][C]O1)[N][C][C]([C])[N][C];181.097:[C]1[C]N([C][C]2[C]OC(N12)=O)[C]([C])[C];181.1337:[C]1[C]N([C][C]([C])[N]1)[C]2[C][C]O[C][C]2;183.1482:[C]1[C]N([C][C]([C])[N]1)[C]2[C][C]O[C][C]2;185.0937:[C]1[C][C]([C][C]O1)[N][C][C][C]O[C]=O;199.1443:[C]1[C]N([C][C]([C][O])[N]1)[C]2[C][C]O[C][C]2;200.1477:[C]1[C]N([C][C]([C][O])[N]1)[C]2[C][C]O[C][C]2 226.131742436 CNP0044804 C11H18N2O3 41.0393:[C3H5]+;43.0546:[C3H5+H]+H+;44.0494:[C2H4N+H]+H+;58.0655:[C3H6N+H]+H+;68.0494:[C4H7N-H]+;69.0537:[C4H7N]+;70.0642:[C4H7N]+H+;72.0446:[C3H5NO]+H+;86.0602:[C4H7NO]+H+;86.0965:[C5H9N+2H]+H+;87.0632:[C4H7NO+H]+H+;98.0603:[C5H9NO-H]+;110.0967:[C7H13N-H]+;113.0708:[C5H9N2O]+;114.0551:[C5H7NO2]+H+;114.0916:[C6H11NO]+H+;115.0579:[C5H7NO2+H]+H+;115.0951:[C6H11NO+H]+H+;124.1127:[C8H15N-H]+;125.0701:[C6H9N2O]+;126.0448:[C6H9NO2-H]+;128.1071:[C7H13NO]+H+;137.115:[C8H14N2-H]+;138.0776:[C7H10N2O]+;141.0657:[C6H9N2O2]+;143.0815:[C6H9N2O2+H]+H+;153.0662:[C7H10N2O2-H]+;153.139:[C9H16N2]+H+;154.1235:[C9H16NO]+;154.1421:[C9H16N2+H]+H+;171.1487:[C9H16N2O+2H]+H+;181.097:[C9H14N2O2-H]+;181.1337:[C10H18N2O-H]+;183.1482:[C10H18N2O]+H+;185.0937:[C9H14NO3]+H+;199.1443:[C10H18N2O2]+H+;200.1477:[C10H18N2O2+H]+H+ UHFFFAOYSA NLBCTGAIVYJFMW 381.8056245116271 41.0393_10.3;43.0546_8.8;44.0494_6.8;58.0655_33.8;68.0494_112.2;69.0537_15.4;70.0642_7.8;72.0446_44.6;86.0602_999.0;86.0965_230.5;87.0632_24.6;98.0603_7.7;110.0967_7.5;113.0708_9.2;114.0551_150.6;114.0916_245.9;115.0579_6.5;115.0951_23.1;124.1127_10.8;125.0701_13.1;126.0448_7.7;128.1071_27.7;137.115_26.1;138.0776_6.3;141.0657_7.1;143.0815_58.4;153.0662_12.1;153.139_153.7;154.1235_32.3;154.1421_6.5;171.1487_20.0;181.097_35.3;181.1337_32.3;183.1482_29.2;185.0937_10.6;199.1443_476.4;200.1477_38.4 37 50 340 340_CNP0044804 0.43440993964006414 0.7750555571272238 InChI=1S/C11H18N2O3/c1-11(2,16)6-7-10(15)13-5-3-4-8(13)9(14)12-7/h7-8,16H,3-6H2,1-2H3,(H,12,14) 708.0;653.0;1406.0;1058.0;753.0;653.0;653.0;1144.0;1378.0;1058.0;1409.0;696.0;610.0;1044.0;1256.0;1044.0;1861.0;1001.0;961.0;908.0;653.0;1571.0;348.0;1013.0;1001.0;1001.0;1013.0;1113.0;753.0;1804.0;653.0;653.0;753.0;448.0 2 41.0393:[C]([C])[C];43.0546:[C][C][C];44.0494:[C]([C])[N];58.0655:[C][C][C][N];68.0494:[C]1[C][C][N][C]1;69.0537:[C]1[C][C][N][C]1;70.0642:[C]1[C][C][N][C]1;72.0446:[C]([C])N=[C][O];80.0494:[C]1[C][C][N][C]1[C];86.0602:[C]([C])[C]C(=[N])[O];87.0632:[C]([C][C]([C])[O])[N];98.0603:[C]1[C][C]N([C]1)[C]=O;113.0708:[C]1[C][C][N][C]1C(=[N])[O];114.0551:[C]([C][C]([C])[O])N=[C][O];114.0916:[C]([C]C([C])([C])[O])N=[C];115.0579:[C]([C][C]([C])[O])N=[C][O];115.0951:[C]([C]C([C])([C])[O])([C])[N];125.0701:[C]1[C][C][N][C]1C(=N[C])[O];126.0448:[C]1[C][C]N([C]1[C][O])[C]=O;138.0776:[C]1[C][C]N2[C]1[C]=N[C]C2=O;141.0657:[C]1[C][C]N([C]1C(=[N])[O])[C]=O;143.0815:[C]([C]C([C])([C])[O])(C([N])=O)[N];153.0662:[C]1[C][C]N2[C]1C(=N[C]C2=O)[O];166.1241:[C]1[C][C]N([C]1)C([C][C][C]([C])[C])=O;169.059:[C]1([C][C]([C])[O])C([N][C]C(=N1)[O])=O;170.0691:[C]1([C][C]([C])[O])C([N][C]C(=N1)[O])=O;181.097:[C]1([C]C([C])([C])[O])C([N][C]([C])[C]=N1)=O;181.1337:[C]1[C][C][N][C]1[C]=N[C][C]C([C])([C])[O];182.1182:[C]1[C][C]N([C]1)C([C][C]C([C])([C])[O])=O;183.1482:[C]1[C][C]N([C]1)[C][C]([C]C([C])([C])[O])[N];185.0937:[C]1([C]C([C])([C])[O])C([N][C]C(=N1)[O])=O;199.1443:[C]1[C][C][N][C]1C(=N[C][C]C([C])([C])[O])[O];200.1477:[C]1[C][C][N][C]1C(=N[C][C]C([C])([C])[O])[O];210.1125:[C]1[C][C]N2[C]1C(=N[C]([C][C]([C])[O])C2=O)[O] 226.131742436 CNP0383990 C11H18N2O3 41.0393:[C3H5]+;43.0546:[C3H6]+H+;44.0494:[C2H4N+H]+H+;58.0655:[C3H6N+H]+H+;68.0494:[C4H7N-H]+;69.0537:[C4H7N]+;70.0642:[C4H7N]+H+;72.0446:[C3H4NO+H]+H+;80.0494:[C5H4N+H]+H+;86.0602:[C4H6NO+H]+H+;87.0632:[C4H7NO+H]+H+;98.0603:[C5H7NO]+H+;113.0708:[C5H8N2O]+H+;114.0551:[C5H8NO2]+;114.0916:[C6H9NO+2H]+H+;115.0579:[C5H8NO2]+H+;115.0951:[C6H10NO+2H]+H+;125.0701:[C6H9N2O]+;126.0448:[C6H8NO2]+;138.0776:[C7H7N2O+2H]+H+;141.0657:[C6H8N2O2]+H+;143.0815:[C6H10N2O2]+H+;153.0662:[C7H9N2O2]+;166.1241:[C10H15NO]+H+;169.059:[C7H9N2O3]+;170.0691:[C7H9N2O3]+H+;181.097:[C9H12N2O2]+H+;181.1337:[C10H15N2O+H]+H+;182.1182:[C10H17NO2-H]+;183.1482:[C10H17N2O+H]+H+;185.0937:[C8H12N2O3]+H+;199.1443:[C10H18N2O2]+H+;200.1477:[C10H18N2O2+H]+H+;210.1125:[C10H15N2O3-H]+ UHFFFAOYSA CDZHWGQKWPGOPO 372.7016449866442 41.0393_10.3;43.0546_8.8;44.0494_6.8;58.0655_33.8;68.0494_112.2;69.0537_15.4;70.0642_7.8;72.0446_44.6;80.0494_26.1;86.0602_999.0;87.0632_24.6;98.0603_7.7;113.0708_9.2;114.0551_150.6;114.0916_245.9;115.0579_6.5;115.0951_23.1;125.0701_13.1;126.0448_7.7;138.0776_6.3;141.0657_7.1;143.0815_58.4;153.0662_12.1;166.1241_12.0;169.059_14.0;170.0691_59.9;181.097_35.3;181.1337_32.3;182.1182_33.8;183.1482_29.2;185.0937_10.6;199.1443_476.4;200.1477_38.4;210.1125_46.1 34 50 340 340_CNP0383990 0.984572575167356 0.7542405882838146 InChI=1S/C11H18N2O3/c1-13(2)11(7-15-8-11)6-9-5-10(3-4-14)16-12-9/h5,14H,3-4,6-8H2,1-2H3 1673.0;305.0;1144.0;1244.0;1144.0;1044.0;1773.0;653.0;1156.0;753.0;1256.0;753.0;1945.0;1568.0;448.0;348.0;1672.0;348.0;1945.0;1524.0;348.0;1325.0;1044.0;1660.0;1760.0;753.0;1904.0;1704.0;1113.0;348.0;1168.0;1568.0;2258.0;2044.0;2144.0;405.0 2 41.0393:[c]([c])[C];44.0494:[N]([C])[C];58.0655:N([C])([C])[C];68.0494:[C]([C])N([C])[C];69.0537:[C]([C])N([C])[C];70.0642:[C]([C])N([C])[C];72.0446:c([C])([c])o[n];86.0602:[C]1([C]O[C]1)[N][C];86.0965:[C]([C])([C])N([C])[C];87.0632:[C]1([C]O[C]1)[N][C];87.1001:[C]([C])([C])N([C])[C];98.0603:C1([C])([C]O[C]1)[N][C];110.0967:[c][C]C([C])([C])N([C])[C];113.0708:[C]([C]c([c][c][C])o)[O];114.0551:[C]([C]c1[c][c]no1)[O];114.0916:C1([C])([C]O[C]1)N([C])[C];115.0579:[C]([C][c]on[c][C])[O];115.0951:C1([C])([C]O[C]1)N([C])[C];124.1127:[c]([c])[C]C([C])([C])N([C])[C];125.0701:[c]([C]C1([C]O[C]1)[N][C])[n];126.0448:[C]([C]c1[c]c([C])no1)[O];128.1071:[c][C]C1([C]O[C]1)N([C])[C];138.0776:c1([c][c]on1)[C][C]N([C])[C];141.0657:[c]([C]C1([C]O[C]1)[N][C])no;143.0815:[c]([C]C1([C]O[C]1)[N][C])no;153.0662:c1([c]c([C])on1)[C][C]2[C]O[C]2;154.1235:[c]([c][c])[C]C1([C]O[C]1)N([C])[C];166.1241:[c]([c][c][C])[C]C1([C]O[C]1)N([C])[C];170.0691:[C]([C]c1[c]c([C][C][C][O])no1)[O];181.097:c1([c][c]on1)[C]C2([C]O[C]2)N([C])[C];181.1337:c1([c]c([C])on1)[C]C([C])([C])N([C])[C];182.1182:[c]([c]c([C])o)[C]C1([C]O[C]1)N([C])[C];183.1482:[C]([C][c][c]c([C][C]([C])N([C])[C])[n])[O];199.1443:[C]([C][c]on[c][C]C([C])([C])N([C])[C])[O];200.1477:[C]([C][c]on[c][C]C([C])([C])N([C])[C])[O];210.1125:[C]([C]c1[c]c([C]C2([C]O[C]2)[N][C])no1)[O] 226.131742436 CNP0240530 C11H18N2O3 41.0393:[C3H3+H]+H+;44.0494:[C2H6N]+;58.0655:[C3H6N+H]+H+;68.0494:[C4H8N-2H]+;69.0537:[C4H8N-H]+;70.0642:[C4H8N]+;72.0446:[C3H3NO+2H]+H+;86.0602:[C4H7NO]+H+;86.0965:[C5H10N+H]+H+;87.0632:[C4H7NO+H]+H+;87.1001:[C5H10N+2H]+H+;98.0603:[C5H9NO-H]+;110.0967:[C7H12N]+;113.0708:[C6H8O2]+H+;114.0551:[C5H6NO2+H]+H+;114.0916:[C6H12NO]+;115.0579:[C5H7NO2+H]+H+;115.0951:[C6H12NO]+H+;124.1127:[C8H13N]+H+;125.0701:[C6H9N2O]+;126.0448:[C6H8NO2]+;128.1071:[C7H12NO+H]+H+;138.0776:[C7H9N2O]+H+;141.0657:[C6H9N2O2]+;143.0815:[C6H9N2O2+H]+H+;153.0662:[C8H9NO2+H]+H+;154.1235:[C9H13NO+2H]+H+;166.1241:[C10H15NO]+H+;170.0691:[C8H10NO3+H]+H+;181.097:[C9H13N2O2]+;181.1337:[C10H15N2O+H]+H+;182.1182:[C10H15NO2]+H+;183.1482:[C10H16N2O+2H]+H+;199.1443:[C10H17N2O2+H]+H+;200.1477:[C10H17N2O2+2H]+H+;210.1125:[C10H15N2O3-H]+ UHFFFAOYSA FVZIPXUOGKWOJQ 362.6923326774223 41.0393_10.3;44.0494_6.8;58.0655_33.8;68.0494_112.2;69.0537_15.4;70.0642_7.8;72.0446_44.6;86.0602_999.0;86.0965_230.5;87.0632_24.6;87.1001_15.4;98.0603_7.7;110.0967_7.5;113.0708_9.2;114.0551_150.6;114.0916_245.9;115.0579_6.5;115.0951_23.1;124.1127_10.8;125.0701_13.1;126.0448_7.7;128.1071_27.7;138.0776_6.3;141.0657_7.1;143.0815_58.4;153.0662_12.1;154.1235_32.3;166.1241_12.0;170.0691_59.9;181.097_35.3;181.1337_32.3;182.1182_33.8;183.1482_29.2;199.1443_476.4;200.1477_38.4;210.1125_46.1 36 50 340 340_CNP0240530 0.4153621648479473 0.2647092021424488 InChI=1S/C14H15N3/c15-11-5-3-10(4-6-11)13-8-7-12-2-1-9-17(12)14(13)16/h3-8,16H,1-2,9,15H2/p+1 753.0;653.0;1324.0;1670.0;917.0;917.0;1017.0;2077.0;1977.0;753.0;958.0;653.0;348.0;405.0;1265.0;1365.0;1058.0;1222.0;1349.0 2 41.0393:[C][C][C];43.0546:[C][C][C];44.0494:[c]([c])[N+];58.0655:[C][C][C][n];68.0494:[C]1[C][C]n[c]1;69.0537:[C]1[C][C]n[c]1;70.0642:[C]1[C][C]n[c]1;80.0494:[C]1[C][C]nc1[c];94.0644:[c]1[c][c][c][c]c1[N+];114.0551:[c]1[c]c([c][c][c]1)-[c][c][c];115.0579:[c]1[c]c([c][c][c]1)-[c][c][c];126.0448:[c]1[c]c([c][c][c]1)-c([c])c=[N];141.0657:[c]1[c]c([c][c][c]1)-c([c][c])c=[N];143.0815:[c]1[c]c([c][c]c1[N+])-[c][c][c][c];169.059:[c]([c][c]-c1[c][c][c]nc1=[N])c([c])[N+];170.0691:[c]([c][c]-c1[c][c][c]nc1=[N])c([c])[N+];181.097:[C]1[C][C]nc1[c][c][c]-c2[c][c][c][c][c]2;185.0937:[c]1[c]c([c][c]c1[N+])-c2[c][c][c]nc2=[N];210.1125:[C]1[C][C]n2c1[c][c]c(-c3[c][c][c][c][c]3)c2=[N] 226.13387393209 CNP0429688 C14H16N3+ 41.0393:[C3H6-H]+;43.0546:[C3H6]+H+;44.0494:[C2H4N+H]+H+;58.0655:[C3H6N+H]+H+;68.0494:[C4H6N]+;69.0537:[C4H6N]+H+;70.0642:[C4H6N+H]+H+;80.0494:[C5H7N-H]+;94.0644:[C6H7N]+H+;114.0551:[C9H5]+H+;115.0579:[C9H5+H]+H+;126.0448:[C9H5N-H]+;141.0657:[C10H6N]+H+;143.0815:[C10H9N]+;169.059:[C10H9N3-2H]+;170.0691:[C10H9N3-H]+;181.097:[C13H11N]+;185.0937:[C11H10N3]+H+;210.1125:[C14H12N2+H]+H+ UHFFFAOYSA HVANCQJADSEXKD 127.2909460158846 41.0393_10.3;43.0546_8.8;44.0494_6.8;58.0655_33.8;68.0494_112.2;69.0537_15.4;70.0642_7.8;80.0494_26.1;94.0644_15.1;114.0551_150.6;115.0579_6.5;126.0448_7.7;141.0657_7.1;143.0815_58.4;169.059_14.0;170.0691_59.9;181.097_35.3;185.0937_10.6;210.1125_46.1 19 50 340 340_CNP0429688 0.29429189765833763 1.0 InChI=1S/C14H15N3O2/c1-8-13(18)17-12(14(19)16-8)6-9-7-15-11-5-3-2-4-10(9)11/h2-5,7-8,12,15H,6H2,1H3,(H,16,19)(H,17,18) 1573.0;1772.0;348.0;348.0;2342.0 2 103.0545:[c]1[c][c]c([c][C])[c][c]1;120.0793:[c]([c])c1c([c])c([C])[c]n1;130.0655:[c]1[c][c]c2c([C])[c]nc2[c]1;131.0683:[c]1[c][c]c2c([C])[c]nc2[c]1;142.0864:[C]([C])C(=N[C]([C][c])[C][O])[O] 257.11642672 CNP0163616 C14H15N3O2 103.0545:[C8H6]+H+;120.0793:[C8H7N+2H]+H+;130.0655:[C9H8N]+;131.0683:[C9H8N]+H+;142.0864:[C7H9NO2+2H]+H+ UHFFFAOYSA VDMMFAOUINDEGC 102.63181068910056 103.0545_45.4;120.0793_18.2;130.0655_999.0;131.0683_90.8;142.0864_19.1 5 8 349 349_CNP0163616 1.0 0.8333536510735082 InChI=1S/C14H15N3O2/c1-9-3-4-11-10(7-9)12-13(16-11)14(19)17(8-15-12)5-2-6-18/h3-4,7-8,16,18H,2,5-6H2,1H3 753.0;2385.0;653.0;753.0;1001.0 2 103.0545:[C]([C][C][O])nc=O;120.0793:[c]([C])[c]c1[c]n[c]c1[n];130.0655:[c]1[c]c([C])[c]c2c1n[c][c]2;131.0683:[c]1[c]c([C])[c]c2c1n[c][c]2;185.1059:[c]1[c]c([C])[c]c2c1n[c]c2n[c]n[C] 257.11642672 CNP0291768 C14H15N3O2 103.0545:[C4H7NO2+H]+H+;120.0793:[C7H5N2+2H]+H+;130.0655:[C9H7N]+H+;131.0683:[C9H7N+H]+H+;185.1059:[C11H10N3]+H+ UHFFFAOYSA HTAXZLHOGDPQOP 85.52859415404706 103.0545_45.4;120.0793_18.2;130.0655_999.0;131.0683_90.8;185.1059_24.5 5 8 349 349_CNP0291768 0.7194020945927433 0.83304786151732 InChI=1S/C14H15N3O2/c1-8(12-13(18)17-14(15-2)19-12)10-7-16-11-6-4-3-5-9(10)11/h3-8,12,16H,1-2H3,(H,15,17,18) 1213.0;1672.0;696.0;796.0;2342.0;1225.0 2 103.0545:[C]([C])[C](C(=[N])[O])[O];120.0793:[c]([c])c1[c]c([c]n1)[C][C];130.0655:[c]1[c][c]c2c([c]nc2[c]1)[C];131.0683:[c]1[c][c]c2c([c]nc2[c]1)[C];142.0864:[C]([C])([c])[C]([C][O])O[C]=N[C];185.1059:[c]1[c][c]c2c([c]nc2[c]1)[C]([C])[C][C]=[N] 257.11642672 CNP0219293 C14H15N3O2 103.0545:[C4H6NO2+2H]+H+;120.0793:[C8H8N+H]+H+;130.0655:[C9H7N]+H+;131.0683:[C9H7N+H]+H+;142.0864:[C7H9NO2+2H]+H+;185.1059:[C12H10N2+2H]+H+ UHFFFAOYSA GNTVWGDQPXCYBV 85.49721041820565 103.0545_45.4;120.0793_18.2;130.0655_999.0;131.0683_90.8;142.0864_19.1;185.1059_24.5 6 8 349 349_CNP0219293 0.7710876239344798 0.74154103066402 InChI=1S/C14H15N3O2/c1-10-8-15-14-12(6-7-17(18)19)11-4-2-3-5-13(11)16(14)9-10/h2-7,10,15H,8-9H2,1H3 1937.0;2034.0;1101.0;1058.0;348.0 2 103.0545:[c]1[c][c]c([c][C])[c][c]1;120.0793:[c]1[c][c][c]c([c]1)n[c][N];130.0655:[c]1[c][c]c2[c][c]n([C])c2[c]1;131.0683:[c]1[c][c]c2[c]c([N])nc2[c]1;185.1059:[c]1[c][c]c2[c]c3[N][C][C]([C])[C]n3c2[c]1 257.11642672 CNP0046596 C14H15N3O2 103.0545:[C8H5+H]+H+;120.0793:[C7H5N2+2H]+H+;130.0655:[C9H6N+H]+H+;131.0683:[C8H5N2+H]+H+;185.1059:[C12H13N2]+ UHFFFAOYSA LMPNUTNQSRMMLO 76.10569867731022 103.0545_45.4;120.0793_18.2;130.0655_999.0;131.0683_90.8;185.1059_24.5 5 8 349 349_CNP0046596 0.6885384275200327 0.6769186774750803 InChI=1S/C14H15N3O2/c1-19-8-4-7-17-9-15-12-10-5-2-3-6-11(10)16-13(12)14(17)18/h2-3,5-6,9,16H,4,7-8H2,1H3 1213.0;1213.0;1061.0;2550.0;1001.0 2 103.0545:[C]([C][C][O])nc=O;130.0655:[C]([C][C][O])n([c][n])c=O;131.0683:[c]1[c][c]c2c([c]1)n[c]c2[n];142.0864:[C]([C][C]O[C])n([c])c([c])=O;185.1059:[c]1[c][c]c2c([c]1)n[c]c2n[c]n[C][C] 257.11642672 CNP0273275 C14H15N3O2 103.0545:[C4H6NO2+2H]+H+;130.0655:[C5H7N2O2+2H]+H+;131.0683:[C8H5N2+H]+H+;142.0864:[C7H10NO2+H]+H+;185.1059:[C11H10N3]+H+ UHFFFAOYSA LUMCMIPGZRWHCK 69.47338955853876 103.0545_45.4;130.0655_999.0;131.0683_90.8;142.0864_19.1;185.1059_24.5 5 8 349 349_CNP0273275 0.6550327105170711 0.6277673885144498 InChI=1S/C14H15N3O2/c15-13(18)12-6-3-7-17(12)14(19)10-8-16-11-5-2-1-4-9(10)11/h1-2,4-5,8,12,16H,3,6-7H2,(H2,15,18) 1674.0;1148.0;1248.0;1396.0 2 103.0545:[c]1[c][c]c([c][c])[c][c]1;130.0655:[c]1[c][c]c2c([c]nc2[c]1)[C];131.0683:[c]1[c][c]c2c([c]nc2[c]1)[C];185.1059:[c]1[c][c]c2c([c]nc2[c]1)[C][N][C][C][C] 257.11642672 CNP0269052 C14H15N3O2 103.0545:[C8H5+H]+H+;130.0655:[C9H6N+H]+H+;131.0683:[C9H6N+2H]+H+;185.1059:[C12H12N2]+H+ UHFFFAOYSA RQYIVZYCBWHUKF 64.42890377480606 103.0545_45.4;130.0655_999.0;131.0683_90.8;185.1059_24.5 4 8 349 349_CNP0269052 0.755028989551423 0.5817529243053163 InChI=1S/C14H15N3O2/c1-3-8-15-13(18)10(2)17-9-16-12-7-5-4-6-11(12)14(17)19/h3-7,9-10H,1,8H2,2H3,(H,15,18) 1158.0;1201.0;1148.0;1422.0 2 120.0793:[c]1[c][c][c]c([c]1)n[c][n];130.0655:[C]([C])(C(=N[C])[O])nc=O;131.0683:[c]1[c][c]c2c([c]1)n[c]n[c]2;142.0864:[C]([C])N=C([C]([C])n[c][n])[O] 257.11642672 CNP0403046 C14H15N3O2 120.0793:[C7H5N2+2H]+H+;130.0655:[C5H7N2O2+2H]+H+;131.0683:[C8H5N2+H]+H+;142.0864:[C6H9N3O+2H]+H+ UHFFFAOYSA MVHZJQFGJPAIPR 59.70635599513388 120.0793_18.2;130.0655_999.0;131.0683_90.8;142.0864_19.1 4 8 349 349_CNP0403046 0.6226594008433257 0.556003294020691 InChI=1S/C14H15N3O2/c1-10-15-16-13(19-10)12-7-8-17(9-12)14(18)11-5-3-2-4-6-11/h2-6,12H,7-9H2,1H3 1596.0;1496.0;1396.0;1895.0 2 120.0793:[c]1[c][c][c]c([c]1)[C][N][C];130.0655:[c]1[c][c][c]c([c]1)[C][N][C][C];131.0683:[c]1[c][c][c]c([c]1)[C][N][C][C];185.1059:[c]1[c][c][c]c([c]1)[C]N2[C][C][C]([C]2)[c][n] 257.11642672 CNP0010678 C14H15N3O2 120.0793:[C8H7N+2H]+H+;130.0655:[C9H9N-H]+;131.0683:[C9H9N]+;185.1059:[C12H12N2]+H+ UHFFFAOYSA BWBFVWLCNJZNCP 57.06362481444788 120.0793_18.2;130.0655_999.0;131.0683_90.8;185.1059_24.5 4 8 349 349_CNP0010678 0.6078569434485199 0.5048025594713559 InChI=1S/C19H15N/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)20-18-14-8-3-9-15-18/h1-15H 1937.0;1629.0;1729.0;1937.0 2 103.0545:[c]1[c][c][c]c([c]1)[C][c];130.0655:[c]1[c][c][c]c([c]1)C([c][c])=[N];131.0683:[c]1[c][c][c]c([c]1)C([c][c])=[N];142.0864:[c]1[c][c][c]c([c]1)[C]c([c][c])[c] 257.12044948 CNP0031249 C19H15N 103.0545:[C8H5+H]+H+;130.0655:[C9H6N+H]+H+;131.0683:[C9H6N+2H]+H+;142.0864:[C11H8+H]+H+ UHFFFAOYSA XVPVLVKWFUYVGT 51.80880071903762 103.0545_45.4;130.0655_999.0;131.0683_90.8;142.0864_19.1 4 8 349 349_CNP0031249 0.5748692202025374 0.4076602516659455 InChI=1S/C14H15N3O2/c1-4-5-17-7-15-11-10-8(2)6-9(3)16-13(10)19-12(11)14(17)18/h6-7H,4-5H2,1-3H3 2098.0;2139.0;2239.0 2 120.0793:[C]([C])[C]n1[c]n[c][c][c]1;130.0655:c1([C])[c]c([C])n[c]c1[c][c];131.0683:c1([C])[c]c([C])n[c]c1[c][c] 257.11642672 CNP0396466 C14H15N3O2 120.0793:[C7H8N2]+;130.0655:[C9H7N]+H+;131.0683:[C9H7N+H]+H+ UHFFFAOYSA XGSILCVFEYYSIC 41.838909774450414 120.0793_18.2;130.0655_999.0;131.0683_90.8 3 8 349 349_CNP0396466 0.5574833955941325 0.2137283283361969 InChI=1S/C14H15N3O2/c1-10(18)17-8-7-12(9-17)14-16-15-13(19-14)11-5-3-2-4-6-11/h2-6,12H,7-9H2,1H3 2095.0;1934.0;1456.0;2096.0 2 120.0793:[C]1[C][C]([C]N1[C][C])[c][n];131.0683:[c]1[c][c][c]c([c]1)-[c]nn[c];142.0864:[C]1[C][C]([C]N1C([C])=O)[c]o;185.1059:[c]1[c][c][c]c([c]1)-[c]nn[c][C]([C][C])[C] 257.11642672 CNP0170054 C14H15N3O2 120.0793:[C7H10N2-2H]+;131.0683:[C8H5N2+H]+H+;142.0864:[C7H10NO2+H]+H+;185.1059:[C12H12N2]+H+ UHFFFAOYSA ONVCJJYHDYOSQQ 21.935325332698497 120.0793_18.2;131.0683_90.8;142.0864_19.1;185.1059_24.5 4 8 349 349_CNP0170054 0.4801630588150362 0.1464052615163796 InChI=1S/C14H15N3O2/c18-14(12-4-3-11-19-12)17-9-7-16(8-10-17)13-5-1-2-6-15-13/h1-6,11H,7-10H2 610.0;2034.0;2198.0 2 120.0793:[c]1[c][c]c(n[c]1)[N][C][C];142.0864:[C]([C])N([C][C])C([c]o[c])=O;185.1059:[c]1[c][c]c(n[c]1)N2[C][C]N([C][C]2)[C][c] 257.11642672 CNP0014269 C14H15N3O2 120.0793:[C7H8N2]+;142.0864:[C7H9NO2+2H]+H+;185.1059:[C11H12N3-H]+ UHFFFAOYSA VBQNUACMZREIDZ 15.02583708383733 120.0793_18.2;142.0864_19.1;185.1059_24.5 3 8 349 349_CNP0014269 0.45407723073245765 1.0 InChI=1S/C22H36N4O6/c1-11(2)5-15-21(31)25-9-13(27)8-18(25)20(30)24-16(6-12(3)4)22(32)26-10-14(28)7-17(26)19(29)23-15/h11-18,27-28H,5-10H2,1-4H3,(H,23,29)(H,24,30) 1113.0;653.0;1061.0;1113.0;610.0;710.0 2 68.0488:[C]1[C][C][N][C]1;86.0611:[C]1([C][C][N][C]1)[O];86.0964:[C]([C])([C])[C][C][N];181.1324:[C]([C])([C])[C][C]N=C([C]1[C][C][C][N]1)[O];227.1397:[C]([C])([C])[C][C]C(N1[C][C]([C][C]1C(=[N])[O])[O])=O;228.1424:[C]([C])([C])[C][C]C(N1[C][C]([C][C]1C(=[N])[O])[O])=O 452.263484872 CNP0416892 C22H36N4O6 68.0488:[C4H4N+H]+H+;86.0611:[C4H7NO]+H+;86.0964:[C5H10N+H]+H+;181.1324:[C10H15N2O+H]+H+;227.1397:[C11H18N2O3]+H+;228.1424:[C11H18N2O3+H]+H+ UHFFFAOYSA GFPWUVSZMLDPAF 79.42668073179118 68.0488_35.8;86.0611_33.5;86.0964_176.3;181.1324_64.6;227.1397_999.0;228.1424_94.0 6 7 353 353_CNP0416892 1.0 0.9563014699899396 InChI=1S/C22H36N4O6/c1-15(7-11-27)13-19(29)23-9-3-5-17-21(31)26-18(22(32)25-17)6-4-10-24-20(30)14-16(2)8-12-28/h13-14,17-18,27-28H,3-12H2,1-2H3,(H,23,29)(H,24,30)(H,25,32)(H,26,31) 1366.0;696.0;1521.0;610.0;710.0 2 68.0488:[C]([C][C][N])[C];86.0611:[C][C][C]N=[C][O];181.1324:[C]([C][C]N=C([C]=C([C])[C][C])[O])[C][N];227.1397:[C]([C][C]N=C([C]=C([C])[C][C][O])[O])[C]C(=[N])[O];228.1424:[C]([C][C]N=C([C]=C([C])[C][C][O])[O])[C]C(=[N])[O] 452.263484872 CNP0306634 C22H36N4O6 68.0488:[C4H7N-H]+;86.0611:[C4H7NO]+H+;181.1324:[C10H14N2O+2H]+H+;227.1397:[C11H18N2O3]+H+;228.1424:[C11H18N2O3+H]+H+ UHFFFAOYSA CNQCBOHTKBVCFM 75.95585154023352 68.0488_35.8;86.0611_33.5;181.1324_64.6;227.1397_999.0;228.1424_94.0 5 7 353 353_CNP0306634 0.872562170501874 0.9006437009628121 InChI=1S/C22H36N4O6/c1-12(2)21(28)23-17-9-10-26(22(29)24-17)18-8-7-16(13(3)30-18)32-19-11-15(27)20(25(5)6)14(4)31-19/h9-10,12-16,18-20,27H,7-8,11H2,1-6H3,(H,23,24,28,29) 1156.0;613.0;708.0;710.0;610.0 2 68.0488:[C]([C])N([C])[C];86.0611:[C]([C])([C])C([N])=O;86.0964:[C]([C])[C]N([C])[C];227.1397:[C]1[C][C]([C]([C])O[C]1)O[C]2[C][C]([C][C]([C])O2)[O];228.1424:[C]1[C][C]([C]([C])O[C]1)O[C]2[C][C]([C][C]([C])O2)[O] 452.263484872 CNP0432827 C22H36N4O6 68.0488:[C4H7N-H]+;86.0611:[C4H7NO]+H+;86.0964:[C5H11N]+H+;227.1397:[C12H20O4-H]+;228.1424:[C12H20O4]+ UHFFFAOYSA PPTPVGBUGCLOOV 71.53513968947209 68.0488_35.8;86.0611_33.5;86.0964_176.3;227.1397_999.0;228.1424_94.0 5 7 353 353_CNP0432827 0.8456918845887217 0.8588428533663484 InChI=1S/C26H33FN4O2/c1-18-3-5-20(6-4-18)17-31-14-13-23-25(31)26(33)29-16-22(30(23)2)11-12-24(32)28-15-19-7-9-21(27)10-8-19/h3-10,22-23,25H,11-17H2,1-2H3,(H,28,32)(H,29,33) 958.0;696.0;1058.0;653.0;970.0;970.0 2 68.0488:[C]1[C][C][C][N]1;86.0611:[C]([C])C(=N[C])[O];86.0964:[C][C][C]([C])[N][C];181.1324:[C]1[C][C]2[C](C(=N[C][C]([C])N2[C])[O])[N]1;227.1397:[c]1[c]c([C])[c][c]c1[C]N2[C][C][C]([C]2[C]=[N])[N][C];228.1424:[c]1[c]c([C])[c][c]c1[C]N2[C][C][C]([C]2[C]=[N])[N][C] 452.258754516 CNP0352823 C26H33FN4O2 68.0488:[C4H6N]+;86.0611:[C4H7NO]+H+;86.0964:[C5H10N+H]+H+;181.1324:[C9H15N3O]+;227.1397:[C14H17N3]+;228.1424:[C14H17N3]+H+ UHFFFAOYSA UPDIQJDTZDXHOA 68.2150371131095 68.0488_35.8;86.0611_33.5;86.0964_176.3;181.1324_64.6;227.1397_999.0;228.1424_94.0 6 7 353 353_CNP0352823 0.8421050822320891 0.8529414751795745 InChI=1S/C24H33N7S/c32-24(28-21-5-2-1-3-6-21)27-16-22-15-19-7-10-31(22)18-20(19)17-29-11-13-30(14-12-29)23-25-8-4-9-26-23/h1-6,8-9,19-20,22H,7,10-18H2,(H2,27,28,32)/p+1 1115.0;2036.0;1058.0;1015.0;2120.0;1015.0;968.0 2 68.0488:[C][C][N][C][C];86.0611:[C]([C])[N]c([n+])[n];86.0964:[C][C]N([C][C])[C];153.1385:[C]1[C][C]2[C][C]([C])N1[C][C]2[C][N];181.1324:[C]1[C]N([C][C]N1c([n+][c])n[c])[C][C];227.1397:[C]1[C][C]2[C][C]([C]N=C([N])[S])N1[C][C]2[C][N];228.1424:[c]1[c][c][c]c([c]1)[N][C]=N[C][C]2[C][C][C][C]N2[C] 452.2590915080901 CNP0045098 C24H34N7S+ 68.0488:[C4H8N-2H]+;86.0611:[C3H5N3+2H]+H+;86.0964:[C5H10N+H]+H+;153.1385:[C9H15N2+H]+H+;181.1324:[C9H14N4+2H]+H+;227.1397:[C10H17N4S+H]+H+;228.1424:[C14H18N3]+ UHFFFAOYSA XEKISICUZGMENQ 67.74631023199106 68.0488_35.8;86.0611_33.5;86.0964_176.3;153.1385_58.8;181.1324_64.6;227.1397_999.0;228.1424_94.0 7 7 353 353_CNP0045098 0.8248401476334462 0.8475024363515397 InChI=1S/C27H36N2O4/c1-17(25(31)28-16-20-10-7-15-33-20)21-11-13-27(3)14-12-22(18(2)23(27)24(21)30)29-26(32)19-8-5-4-6-9-19/h4-10,15,17-18,21-24,30H,11-14,16H2,1-3H3,(H,28,31)(H,29,32) 1409.0;696.0;1509.0;1001.0;1409.0;1144.0;796.0 2 68.0488:[C]([C])[C]([C])[N];86.0611:[C]([C])C(=N[C])[O];86.0964:[C][C][C]([C][C])[N];153.1385:[C]1[C][C][C]([C])[C]([C][O])C1([C])[C];181.1324:[C]1[C][C]([C]([C])[C][O])[C]([C]C1([C])[C])[O];227.1397:[c]1[c][c][c]c([c]1)C(=N[C]2[C][C]C([C])([C])[C][C]2)[O];228.1424:[c]1[c][c][c]c([c]1)C(=N[C]2[C][C][C]([C])[C][C]2[C])[O] 452.267507632 CNP0053025 C27H36N2O4 68.0488:[C4H7N-H]+;86.0611:[C4H7NO]+H+;86.0964:[C5H9N+2H]+H+;153.1385:[C10H17O]+;181.1324:[C11H18O2-H]+;227.1397:[C15H18NO-H]+;228.1424:[C15H19NO-H]+ UHFFFAOYSA PSPCYOAUXCCQOO 67.31430543150891 68.0488_35.8;86.0611_33.5;86.0964_176.3;153.1385_58.8;181.1324_64.6;227.1397_999.0;228.1424_94.0 7 7 353 353_CNP0053025 0.8334848626791131 0.8360881226582153 InChI=1S/C27H36N2O4/c1-17-5-4-6-20-15-23-24(25(31)27(17,20)3)22(26(32)33-23)16-28-11-13-29(14-12-28)21-9-7-19(8-10-21)18(2)30/h6-10,17,22-25,31H,4-5,11-16H2,1-3H3 1115.0;1058.0;696.0;1156.0;1101.0;1201.0 2 68.0488:[C][C][N][C][C];86.0964:[C][C]N([C][C])[C];153.1385:[C]1[C][C]=C([C])C([C])([C]1[C])[C][O];181.1324:[C]1[C][C]=C2[C][C]([C][C](C2([C])[C]1)[O])[O];227.1397:[C]1[C]N([C][C][N]1)[C][C]2[C]([C]([C])OC2=O)[C][O];228.1424:[C]1[C]N([C][C][N]1)[C][C]2[C]([C]([C])OC2=O)[C][O] 452.267507632 CNP0377313 C27H36N2O4 68.0488:[C4H8N-2H]+;86.0964:[C5H10N+H]+H+;153.1385:[C10H16O]+H+;181.1324:[C11H15O2+H]+H+;227.1397:[C11H17N2O3+H]+H+;228.1424:[C11H17N2O3+2H]+H+ UHFFFAOYSA KSGJBVQUBIUZTG 66.40770438201673 68.0488_35.8;86.0964_176.3;153.1385_58.8;181.1324_64.6;227.1397_999.0;228.1424_94.0 6 7 353 353_CNP0377313 0.8252587580548069 0.822124485346287 InChI=1S/C27H36N2O4/c1-4-16-15-29-8-6-18-12-26(32-2)25(31)13-21(18)23(29)10-19(16)9-22-20-14-27(33-3)24(30)11-17(20)5-7-28-22/h11-14,16,19,22-23,28,30-31H,4-10,15H2,1-3H3 1244.0;1449.0;808.0;708.0 2 68.0488:[C]([C])[N][C][C];86.0964:[C]([C])[C][C][N][C];227.1397:[C]([C])[C]1[C]N2[C][C]c3[c][c]c([c]c3[C]2[C][C]1)[O];228.1424:[C]([C])[C]1[C]N2[C][C]c3[c][c]c([c]c3[C]2[C][C]1)[O] 452.267507632 CNP0247847 C27H36N2O4 68.0488:[C4H8N-2H]+;86.0964:[C5H10N+H]+H+;227.1397:[C15H18NO-H]+;228.1424:[C15H18NO]+ UHFFFAOYSA QBNRQKFLWJOWBD 65.29861901938767 68.0488_35.8;86.0964_176.3;227.1397_999.0;228.1424_94.0 4 7 353 353_CNP0247847 0.8233216068338983 0.7830493547911765 InChI=1S/C22H36N4O6/c1-13(2)23-20(27)26(29)19-22(5,6)24(21(28)25(19)14(3)4)12-15-10-16(30-7)18(32-9)17(11-15)31-8/h10-11,13-14,19,29H,12H2,1-9H3,(H,23,27) 665.0;305.0;1529.0;1058.0;958.0 2 68.0488:[C]([C])([C])N=[C];86.0611:[C]([C])([C])N=[C][O];181.1324:[C]([C])([C])N1[C]C([C])([C])N([C][c])C1=O;227.1397:[C]([C])([C])N=C(N([C]C([C])([C])N([C])[C]=O)[O])[O];228.1424:[C]([C])([C])N=C(N([C]C([C])([C])N([C])[C]=O)[O])[O] 452.263484872 CNP0180282 C22H36N4O6 68.0488:[C4H5N]+H+;86.0611:[C4H8NO]+;181.1324:[C10H16N2O]+H+;227.1397:[C10H18N3O3-H]+;228.1424:[C10H18N3O3]+ UHFFFAOYSA IIPBBDRKHLNOTE 62.195011100233856 68.0488_35.8;86.0611_33.5;181.1324_64.6;227.1397_999.0;228.1424_94.0 5 7 353 353_CNP0180282 0.7980144321697618 0.7639496714791455 InChI=1S/C27H36N2O4/c1-25(2)17-22(29-24(31)19-8-5-4-6-9-19)27(14-13-26(3,32)16-21(25)27)12-11-23(30)28-18-20-10-7-15-33-20/h4-10,15,21-22,32H,11-14,16-18H2,1-3H3,(H,28,30)(H,29,31) 2068.0;696.0;1509.0;1044.0;1144.0;1044.0 2 68.0488:[c]([c])[c][C][N];86.0611:[C][C]C(=N[C])[O];86.0964:[C]([C][C]([C])[C])[N];153.1385:[C]1[C]C([C])([C][C]([C]([C])[C])[C]1)[O];227.1397:[c]1[c][c][c]c([c]1)C(=N[C]2[C]C([C])([C])[C][C]2[C])[O];228.1424:[c]1[c][c][c]c([c]1)C(=N[C]2[C]C([C])([C])[C][C]2[C])[O] 452.267507632 CNP0069901 C27H36N2O4 68.0488:[C4H4N+H]+H+;86.0611:[C4H7NO]+H+;86.0964:[C5H9N+2H]+H+;153.1385:[C10H17O]+;227.1397:[C15H18NO-H]+;228.1424:[C15H18NO]+ UHFFFAOYSA HZSYMCOGQGBCIL 60.67798665173085 68.0488_35.8;86.0611_33.5;86.0964_176.3;153.1385_58.8;227.1397_999.0;228.1424_94.0 6 7 353 353_CNP0069901 0.7970610273357313 0.6825813373089429 InChI=1S/C27H36N2O4/c1-4-16-15-29-8-6-18-12-26(32-2)27(33-3)14-21(18)23(29)10-19(16)9-22-20-13-25(31)24(30)11-17(20)5-7-28-22/h11-14,16,19,22-23,28,30-31H,4-10,15H2,1-3H3 1244.0;1449.0;1213.0;1113.0 2 68.0488:[C]([C])[N][C][C];86.0964:[C]([C])[C][C][N][C];227.1397:[C]([C])[C]([C])[C][C][C]1c2[c]c([c][c]c2[C][C][N]1)[O];228.1424:[C]([C])[C]([C])[C][C][C]1c2[c]c([c][c]c2[C][C][N]1)[O] 452.267507632 CNP0176690 C27H36N2O4 68.0488:[C4H8N-2H]+;86.0964:[C5H10N+H]+H+;227.1397:[C15H19NO-2H]+;228.1424:[C15H19NO-H]+ UHFFFAOYSA HGQNZTBYUKKJLH 54.21516995191647 68.0488_35.8;86.0964_176.3;227.1397_999.0;228.1424_94.0 4 7 353 353_CNP0176690 0.7613486380094232 0.6523159245958908 InChI=1S/C29H32N4O/c1-2-18-17-33-14-12-29(22-8-4-6-10-24(22)32-28(29)34)26(33)16-19(18)15-25-27-21(11-13-30-25)20-7-3-5-9-23(20)31-27/h2-10,19,25-26,30-31H,11-17H2,1H3,(H,32,34) 1244.0;1592.0;1549.0;1614.0;1714.0 2 68.0488:[C]([C])[N][C][C];86.0964:[C]([C])N([C])[C][C];181.1324:[C]([C])=[C][C]N1[C][C][C]([C]1[C])C(=[N])[O];227.1397:[C]([C])=[C][C]N1[C][C]C(c2[c][c][c][c][c]2)([C]1)[C][O];228.1424:[C]([C])=[C][C]N1[C][C]C(c2[c][c][c][c][c]2)([C]1)[C][O] 452.257611644 CNP0078922 C29H32N4O 68.0488:[C4H8N-2H]+;86.0964:[C5H9N+2H]+H+;181.1324:[C10H14N2O+2H]+H+;227.1397:[C15H16NO]+H+;228.1424:[C15H16NO+H]+H+ UHFFFAOYSA LZNUCWPZLBKGBS 51.81128867914099 68.0488_35.8;86.0964_176.3;181.1324_64.6;227.1397_999.0;228.1424_94.0 5 7 353 353_CNP0078922 0.742028680429937 0.63252705818431 InChI=1S/C29H32N4O/c1-20(2)14-25-24-11-6-12-27-28(24)23(19-33(27)18-22-10-7-13-30-16-22)15-26(32-25)29(34)31-17-21-8-4-3-5-9-21/h3-13,16,19-20,25-26,32H,14-15,17-18H2,1-2H3,(H,31,34) 1201.0;1101.0;653.0;1920.0;1938.0;1838.0 2 68.0488:[C]([C])[C][C][N];86.0611:[C]([C])C(=N[C])[O];86.0964:[C]([C])([C])[C][C][N];181.1324:[C]([C])([C])[C][C][N][C]C(=N[C][c][c])[O];227.1397:[c]1[c][c][c]c2[c][C][C]([C][O])[N][C]([C][C]([C])[C])c12;228.1424:[c]1[c][c][c]c2[c][C][C]([C][O])[N][C]([C][C]([C])[C])c12 452.257611644 CNP0014090 C29H32N4O 68.0488:[C4H8N-2H]+;86.0611:[C4H6NO+H]+H+;86.0964:[C5H11N]+H+;181.1324:[C10H16N2O]+H+;227.1397:[C15H18NO-H]+;228.1424:[C15H18NO]+ UHFFFAOYSA WVVMDRHYGOOTNP 50.23952470462429 68.0488_35.8;86.0611_33.5;86.0964_176.3;181.1324_64.6;227.1397_999.0;228.1424_94.0 6 7 353 353_CNP0014090 0.7331389864502873 0.63252705818431 InChI=1S/C29H32N4O/c1-20(2)15-25-24-9-6-10-27-28(24)23(19-33(27)18-22-11-13-30-14-12-22)16-26(32-25)29(34)31-17-21-7-4-3-5-8-21/h3-14,19-20,25-26,32H,15-18H2,1-2H3,(H,31,34) 1201.0;1101.0;653.0;1920.0;1938.0;1838.0 2 68.0488:[C]([C])[C][C][N];86.0611:[C]([C])C(=N[C])[O];86.0964:[C]([C])([C])[C][C][N];181.1324:[C]([C])([C])[C][C][N][C]C(=N[C][c][c])[O];227.1397:[c]1[c][c][c]c2[c][C][C]([C][O])[N][C]([C][C]([C])[C])c12;228.1424:[c]1[c][c][c]c2[c][C][C]([C][O])[N][C]([C][C]([C])[C])c12 452.257611644 CNP0141443 C29H32N4O 68.0488:[C4H8N-2H]+;86.0611:[C4H6NO+H]+H+;86.0964:[C5H11N]+H+;181.1324:[C10H16N2O]+H+;227.1397:[C15H18NO-H]+;228.1424:[C15H18NO]+ UHFFFAOYSA UKBGCVSFOHJGPP 50.23952470462429 68.0488_35.8;86.0611_33.5;86.0964_176.3;181.1324_64.6;227.1397_999.0;228.1424_94.0 6 7 353 353_CNP0141443 0.7335104140775481 0.5916194956758134 InChI=1S/C25H33FN6O/c26-21-4-3-5-22(15-21)29-25(33)28-16-23-14-19-7-9-32(23)18-20(19)17-30-10-12-31(13-11-30)24-6-1-2-8-27-24/h1-6,8,15,19-20,23H,7,9-14,16-18H2,(H2,28,29,33) 1115.0;1058.0;1058.0;1015.0;610.0;2120.0 2 68.0488:[C][C][N][C][C];86.0611:[C]([C])[C]N=[C][O];86.0964:[C][C]N([C][C])[C];153.1385:[C]1[C][C]2[C][C]([C])N1[C][C]2[C][N];181.1324:[C]1[C][C]2[C][C]([C]N=[C][O])N1[C][C]2[C];227.1397:[C]1[C][C][C][C]([C]N=C([N][c][c][c]F)[O])N1[C] 452.2699878960001 CNP0012537 C25H33FN6O 68.0488:[C4H8N-2H]+;86.0611:[C4H6NO+H]+H+;86.0964:[C5H10N+H]+H+;153.1385:[C9H15N2+H]+H+;181.1324:[C10H16N2O]+H+;227.1397:[C11H15FN3O+2H]+H+ UHFFFAOYSA KTYZSAFUPWLASV 46.99037279774615 68.0488_35.8;86.0611_33.5;86.0964_176.3;153.1385_58.8;181.1324_64.6;227.1397_999.0 6 7 353 353_CNP0012537 0.710634739800554 0.2003441332438253 InChI=1S/C26H36N4OS/c31-26(28-24-9-13-32-19-24)27-16-25-15-22-8-12-30(25)18-23(22)17-29-10-6-21(7-11-29)14-20-4-2-1-3-5-20/h1-5,9,13,19,21-23,25H,6-8,10-12,14-18H2,(H2,27,28,31) 1201.0;1058.0;853.0;1015.0;610.0 2 68.0488:[C]([C])[N][C][C];86.0611:[C]([C])[C]N=[C][O];86.0964:[C]1[C][C][C][C][N]1;153.1385:[C]1[C][C]2[C][C]([C])N1[C][C]2[C][N];181.1324:[C]1[C][C]2[C][C]([C]N=[C][O])N1[C][C]2[C] 452.260982772 CNP0011441 C26H36N4OS 68.0488:[C4H8N-2H]+;86.0611:[C4H6NO+H]+H+;86.0964:[C5H9N+2H]+H+;153.1385:[C9H15N2+H]+H+;181.1324:[C10H16N2O]+H+ UHFFFAOYSA ZFNLOUKBRHTBTE 15.912669507644743 68.0488_35.8;86.0611_33.5;86.0964_176.3;153.1385_58.8;181.1324_64.6 5 7 353 353_CNP0011441 0.5430041484658172 0.1740514541136475 InChI=1S/C27H36N2O4/c1-18(2)17-32-21-9-10-22-19(3)23(27(31)33-25(22)15-21)11-12-26(30)28-16-20-7-6-14-29-13-5-4-8-24(20)29/h9-10,15,20,24H,1,4-8,11-14,16-17H2,2-3H3,(H,28,30) 1409.0;696.0;1101.0;1266.0;1001.0 2 68.0488:[C]([C])[C][C][N];86.0611:[C]([C])C(=N[C])[O];86.0964:[C]([C])[C][N][C][C];153.1385:[C][C][C][C]1[C]([C][C][C][N]1)[C][N];181.1324:[C]1[C][C][N][C]([C][C])[C]1[C]N=C([C])[O] 452.2675076320001 CNP0171702 C27H36N2O4 68.0488:[C4H7N-H]+;86.0611:[C4H7NO]+H+;86.0964:[C5H10N+H]+H+;153.1385:[C9H16N2]+H+;181.1324:[C10H17N2O]+ UHFFFAOYSA UIIWXOVXQAFVKG 13.82432927678869 68.0488_35.8;86.0611_33.5;86.0964_176.3;153.1385_58.8;181.1324_64.6 5 7 353 353_CNP0171702 0.5919236122047152 0.1536708661110504 InChI=1S/C27H36N2O4/c1-18-4-3-7-27(2)14-25-20(13-22(18)27)21(26(30)33-25)16-29-10-8-28(9-11-29)15-19-5-6-23-24(12-19)32-17-31-23/h5-6,12,20-22,25H,1,3-4,7-11,13-17H2,2H3 1115.0;1058.0;1504.0;1101.0 2 68.0488:[C][C][N][C][C];86.0964:[C][C]N([C][C])[C];153.1385:[C]([C])C([C])([C][C][O])[C]C(=[C])[C];181.1324:[C]12[C][C]C([C])([C])[C][C]1OC([C]2[C])=O 452.26750763199993 CNP0421660 C27H36N2O4 68.0488:[C4H8N-2H]+;86.0964:[C5H10N+H]+H+;153.1385:[C10H15O+H]+H+;181.1324:[C11H15O2+H]+H+ UHFFFAOYSA BCPXYVPYKUKQAX 12.20556682038023 68.0488_35.8;86.0964_176.3;153.1385_58.8;181.1324_64.6 4 7 353 353_CNP0421660 0.5259269427291129 0.1467141000701237 InChI=1S/C25H33N5O3/c1-29-20(7-10-23(31)27-15-19-4-3-12-26-14-19)16-28-25(32)24-22(29)11-13-30(24)17-18-5-8-21(33-2)9-6-18/h3-6,8-9,12,14,20,22,24H,7,10-11,13,15-17H2,1-2H3,(H,27,31)(H,28,32)/p+1 958.0;696.0;1058.0;653.0 2 68.0488:[C]1[C][C][C][N]1;86.0611:[C]([C])C(=N[C])[O];86.0964:[C][C][C]([C])[N][C];181.1324:[C]1[C][C]2[C](C(=N[C][C]([C])N2[C])[O])[N]1 452.26561636809 CNP0114281 C25H34N5O3+ 68.0488:[C4H6N]+;86.0611:[C4H7NO]+H+;86.0964:[C5H10N+H]+H+;181.1324:[C9H15N3O]+ UHFFFAOYSA LASSUXZRPXFCIW 11.653013985121785 68.0488_35.8;86.0611_33.5;86.0964_176.3;181.1324_64.6 4 7 353 353_CNP0114281 0.5265552995128502 0.1448338072817975 InChI=1S/C27H36N2O4/c1-18-4-3-7-27(2)14-25-20(13-22(18)27)21(26(30)33-25)16-29-10-8-28(9-11-29)15-19-5-6-23-24(12-19)32-17-31-23/h5-6,12,20-21,25H,3-4,7-11,13-17H2,1-2H3 1115.0;1058.0;1504.0;1465.0 2 68.0488:[C][C][N][C][C];86.0964:[C][C]N([C][C])[C];153.1385:[C]([C])C([C])([C][C][O])[C]=C([C])[C];181.1324:[C]12[C][C]C([C])([C])[C][C]1OC([C]2[C])=O 452.26750763199993 CNP0243774 C27H36N2O4 68.0488:[C4H8N-2H]+;86.0964:[C5H10N+H]+H+;153.1385:[C10H15O+H]+H+;181.1324:[C11H14O2+2H]+H+ UHFFFAOYSA IACWTIIFAZUYBT 11.503668570141103 68.0488_35.8;86.0964_176.3;153.1385_58.8;181.1324_64.6 4 7 353 353_CNP0243774 0.5221463638489703 0.1446516816622121 InChI=1S/C27H36N2O4/c1-27(11-2-3-12-27)13-4-5-22(30)16-23(31)8-6-20-7-9-25(32)26(15-20)33-19-29-17-21-10-14-28-24(21)18-29/h7,9-10,14-15,17-18,22,28,30,32H,2-6,8,11-13,16,19H2,1H3 2285.0;796.0;796.0 2 68.0488:[c]([c])n[c][c];153.1385:[C]1[C][C][C]([C]1)[C][C][C][C]([C])[O];181.1324:[C]1[C][C][C]([C]1)[C][C][C][C]([C][C]=O)[O] 452.267507632 CNP0095566 C27H36N2O4 68.0488:[C4H4N+H]+H+;153.1385:[C10H18O-H]+;181.1324:[C11H18O2-H]+ UHFFFAOYSA FBBHMSRZNBDJDA 11.489202936701217 68.0488_35.8;153.1385_58.8;181.1324_64.6 3 7 353 353_CNP0095566 0.5243454664190064 0.1412192889292956 InChI=1S/C27H36N2O4/c1-18-4-3-7-27(2)14-25-20(13-22(18)27)21(26(30)33-25)16-29-10-8-28(9-11-29)15-19-5-6-23-24(12-19)32-17-31-23/h5-6,12-13,18,20-21,25H,3-4,7-11,14-17H2,1-2H3 1115.0;1058.0;1604.0;1592.0 2 68.0488:[C][C][N][C][C];86.0964:[C][C]N([C][C])[C];153.1385:[C]([C])C1=[C][C][C]([C]C1([C])[C])[O];181.1324:[C]([C])C1=[C][C][C]([C]C1([C])[C])O[C]=O 452.26750763199993 CNP0388865 C27H36N2O4 68.0488:[C4H8N-2H]+;86.0964:[C5H10N+H]+H+;153.1385:[C10H14O+2H]+H+;181.1324:[C11H14O2+2H]+H+ UHFFFAOYSA APFKHXCMEWDFGX 11.21657937495774 68.0488_35.8;86.0964_176.3;153.1385_58.8;181.1324_64.6 4 7 353 353_CNP0388865 0.5204424237872213 0.141092996658321 InChI=1S/C25H40O5S/c1-20(13-14-24-21(2)9-7-16-25(24,3)4)8-5-10-22(19-30-31(26,27)28)11-6-12-23-15-17-29-18-23/h8-9,15,17-18,22,24H,5-7,10-14,16,19H2,1-4H3,(H,26,27,28) 896.0;696.0 2 153.1385:[C]([C])[C][C][C][C]c1[c][c]o[c]1;181.1324:[C]([C])[C]([C][C][C]c1[c][c]o[c]1)[C][O] 452.25964538 CNP0135871 C25H40O5S 153.1385:[C10H14O+2H]+H+;181.1324:[C11H16O2]+H+ UHFFFAOYSA MSQUWENCRGKHFA 11.206548399072142 153.1385_58.8;181.1324_64.6 2 7 353 353_CNP0135871 0.5280290913685842 0.141092996658321 InChI=1S/C25H40O5S/c1-19-10-11-22-23(9-6-14-24(22,2)3)25(19,4)15-12-20(18-30-31(26,27)28)7-5-8-21-13-16-29-17-21/h13,16-17,19-20H,5-12,14-15,18H2,1-4H3,(H,26,27,28) 896.0;696.0 2 153.1385:[C]([C][C]c1[c][c]o[c]1)[C][C][C];181.1324:[C]([C][C]c1[c][c]o[c]1)[C]([C][C])[C][O] 452.25964538 CNP0377032 C25H40O5S 153.1385:[C10H14O+2H]+H+;181.1324:[C11H16O2]+H+ UHFFFAOYSA YGCNNWSWMYDUKD 11.206548399072142 153.1385_58.8;181.1324_64.6 2 7 353 353_CNP0377032 0.5282307415900809 0.140757462242708 InChI=1S/C25H40O5S/c1-18-10-11-23-24(3,4)13-7-14-25(23,5)21(18)16-22(30-31(26,27)28)19(2)8-6-9-20-12-15-29-17-20/h10,12,15,17,19,21-23H,6-9,11,13-14,16H2,1-5H3,(H,26,27,28) 908.0;696.0 2 153.1385:[C]([C][C]c1[c][c]o[c]1)[C]([C])[C];181.1324:[C]([C][C]c1[c][c]o[c]1)[C]([C])[C]([C])[O] 452.25964538 CNP0331056 C25H40O5S 153.1385:[C10H14O+2H]+H+;181.1324:[C11H16O2]+H+ UHFFFAOYSA HXCWHJGIRYQQDZ 11.17989801416872 153.1385_58.8;181.1324_64.6 2 7 353 353_CNP0331056 0.5290960961182783 0.140757462242708 InChI=1S/C25H40O5S/c1-18-10-11-23-24(3,4)13-7-14-25(23,5)21(18)16-22(30-31(26,27)28)19(2)8-6-9-20-12-15-29-17-20/h12,15,17,19,22-23H,6-11,13-14,16H2,1-5H3,(H,26,27,28) 908.0;696.0 2 153.1385:[C]([C][C]c1[c][c]o[c]1)[C]([C])[C];181.1324:[C]([C][C]c1[c][c]o[c]1)[C]([C])[C]([C])[O] 452.25964538 CNP0426663 C25H40O5S 153.1385:[C10H14O+2H]+H+;181.1324:[C11H16O2]+H+ UHFFFAOYSA YICNPTBJXHDYCL 11.17989801416872 153.1385_58.8;181.1324_64.6 2 7 353 353_CNP0426663 0.5258138519148324 0.1345390054092694 InChI=1S/C26H33FN4O2/c1-17(2)24-11-20(12-25(32)29-15-19-6-5-9-28-14-19)18(3)10-21(24)16-30-26(33)31-23-8-4-7-22(27)13-23/h4-10,13-14,17,20-21,24H,11-12,15-16H2,1-3H3,(H,29,32)(H2,30,31,33) 1324.0;1101.0;1573.0;1001.0 2 68.0488:[c][c][c]n[c];86.0611:[C]([C])[C]C(=[N])[O];153.1385:[C]([C])([C])[C][C][C]([C][C][O])[C][C];181.1324:[C]([C])([C])[C][C]([C]=[C][C])[C]N=C([N])[O] 452.25875451600007 CNP0035527 C26H33FN4O2 68.0488:[C4H4N+H]+H+;86.0611:[C4H6NO+H]+H+;153.1385:[C10H17O]+;181.1324:[C10H17N2O]+ UHFFFAOYSA KZEILSJLYHDWOH 10.685986628614767 68.0488_35.8;86.0611_33.5;153.1385_58.8;181.1324_64.6 4 7 353 353_CNP0035527 0.5080389490017319 0.1313792830543839 InChI=1S/C22H36N4O6/c1-4-13(2)19(24-3)21(30)25-16(10-7-14-5-8-15(23)9-6-14)20(29)26-17(22(31)32)11-12-18(27)28/h5-6,8-9,13-17,19,24H,4,7,10-12,23H2,1-3H3,(H,25,30)(H,26,29)(H,27,28)(H,31,32) 960.0;653.0;810.0 2 68.0488:[C](=[C])[C]([C])[N];86.0964:[C]([C])[C]([C])[C][N];181.1324:[C]1=[C][C]([C]=[C][C]1[N])[C][C][C]C(=[N])[O] 452.263484872 CNP0156502 C22H36N4O6 68.0488:[C4H6N]+;86.0964:[C5H11N]+H+;181.1324:[C10H14N2O+2H]+H+ UHFFFAOYSA YRMOJJXJAQJODU 10.435020369932174 68.0488_35.8;86.0964_176.3;181.1324_64.6 3 7 353 353_CNP0156502 0.5162920218959174 0.1132624712944176 InChI=1S/C27H36N2O4/c1-17(2)21-9-7-18(3)22-14-24(32-25(30)10-8-20-15-29(6)16-28-20)26(5)11-12-27(31,33-26)19(4)13-23(21)22/h7-8,10-13,15-17,21-24,31H,9,14H2,1-6H3 1574.0;1404.0;1404.0 2 68.0488:[c][c]n([C])[c];153.1385:[C]([C])([C])[C]([C])[C][C]=C([C])[C][O];181.1324:[C](=[C])C(C([C])=[C][C][C][C]([C])[C])([O])[O] 452.2675076320001 CNP0197220 C27H36N2O4 68.0488:[C4H5N]+H+;153.1385:[C10H16O]+H+;181.1324:[C11H16O2]+H+ UHFFFAOYSA NQSCDPXIHHPPLC 8.996062146395374 68.0488_35.8;153.1385_58.8;181.1324_64.6 3 7 353 353_CNP0197220 0.4977359742084606 0.108787027466422 InChI=1S/C27H36N2O4/c1-17(2)21-9-7-18(3)22-14-24(32-25(30)10-8-20-15-29(6)16-28-20)26(5)11-12-27(31,33-26)19(4)13-23(21)22/h7-13,15-18,21-24,31H,14H2,1-6H3 1574.0;1768.0;1404.0 2 68.0488:[c][c]n([C])[c];153.1385:[C]([C])([C])[C]([C])[C][C]=C([C])[C][O];181.1324:[C](=[C])[C]([C]([C])[C])[C][C]=C([C])[C]([O])[O] 452.2675076320001 CNP0425801 C27H36N2O4 68.0488:[C4H5N]+H+;153.1385:[C10H15O+H]+H+;181.1324:[C11H16O2]+H+ UHFFFAOYSA QUVLKVWPCGMARN 8.6405924983361 68.0488_35.8;153.1385_58.8;181.1324_64.6 3 7 353 353_CNP0425801 0.4956728690465287 0.1085749176116326 InChI=1S/C27H36N2O4/c1-18-13-19(2)15-20(14-18)28-25(30)17-29-12-11-27(31)10-6-5-7-23(27)26(29)22-9-8-21(32-3)16-24(22)33-4/h8-9,13-16,23,26,31H,5-7,10-12,17H2,1-4H3,(H,28,30) 1937.0;1266.0;1934.0;1977.0 2 68.0488:[c]([C])[c][c][N];86.0611:[C]([C])[N][C][C][O];153.1385:[C]1[C][C][C]([C][c])C([C]1)([C][C])[O];181.1324:[C]1[C][C][C]([C]c([c])[c]O[C])[C]([C]1)[O] 452.26750763199993 CNP0291026 C27H36N2O4 68.0488:[C4H4N+H]+H+;86.0611:[C4H7NO]+H+;153.1385:[C10H15O+H]+H+;181.1324:[C11H15O2+H]+H+ UHFFFAOYSA SWUSAVNHNHUGGN 8.623745316619676 68.0488_35.8;86.0611_33.5;153.1385_58.8;181.1324_64.6 4 7 353 353_CNP0291026 0.5112925639606722 0.1085749176116326 InChI=1S/C27H36N2O4/c1-18-13-19(2)15-21(14-18)28-25(30)17-29-12-11-27(31)10-6-5-7-22(27)26(29)20-8-9-23(32-3)24(16-20)33-4/h8-9,13-16,22,26,31H,5-7,10-12,17H2,1-4H3,(H,28,30) 1937.0;1266.0;1934.0;1977.0 2 68.0488:[c]([C])[c][c][N];86.0611:[C]([C])[N][C][C][O];153.1385:[C]1[C][C][C]([C][c])C([C]1)([C][C])[O];181.1324:[C]1[C][C][C]([C][c][c][c]O[C])[C]([C]1)[O] 452.26750763199993 CNP0381947 C27H36N2O4 68.0488:[C4H4N+H]+H+;86.0611:[C4H7NO]+H+;153.1385:[C10H15O+H]+H+;181.1324:[C11H15O2+H]+H+ UHFFFAOYSA KRSBANZBOANWDS 8.623745316619676 68.0488_35.8;86.0611_33.5;153.1385_58.8;181.1324_64.6 4 7 353 353_CNP0381947 0.5074422808339525 0.0986083800110325 InChI=1S/C25H33N5O3/c1-28-11-9-19(10-12-28)29-14-17-13-18(16-29)22-8-7-21(24(31)30(22)15-17)27-25(32)26-20-5-3-4-6-23(20)33-2/h3-8,17-19H,9-16H2,1-2H3,(H2,26,27,32)/p+1 1158.0;2037.0;696.0;1570.0 2 68.0488:[C]([C][C])[N][C];86.0611:c([c])([c]O[C])[N+];86.0964:[C]([C])N([C])[C][C];153.1385:[C]1[C][C]([C][C]N1[C])[N][C][C][C] 452.2656163680901 CNP0184097 C25H34N5O3+ 68.0488:[C4H8N-2H]+;86.0611:[C4H5NO+2H]+H+;86.0964:[C5H11N]+H+;153.1385:[C9H17N2]+ UHFFFAOYSA UIVYNJXLMUPOFE 7.832136316615424 68.0488_35.8;86.0611_33.5;86.0964_176.3;153.1385_58.8 4 7 353 353_CNP0184097 0.4981383384639281 0.0986083800110325 InChI=1S/C25H33N5O3/c1-28-11-9-19(10-12-28)29-14-17-13-18(16-29)24-21(7-8-23(31)30(24)15-17)27-25(32)26-20-5-3-4-6-22(20)33-2/h3-8,17-19H,9-16H2,1-2H3,(H2,26,27,32)/p+1 1158.0;2037.0;696.0;1570.0 2 68.0488:[C]([C][C])[N][C];86.0611:c([c])([c]O[C])[N+];86.0964:[C]([C])N([C])[C][C];153.1385:[C]1[C][C]([C][C]N1[C])[N][C][C][C] 452.2656163680901 CNP0311544 C25H34N5O3+ 68.0488:[C4H8N-2H]+;86.0611:[C4H5NO+2H]+H+;86.0964:[C5H11N]+H+;153.1385:[C9H17N2]+ UHFFFAOYSA FKHILZWFIWQRRT 7.832136316615424 68.0488_35.8;86.0611_33.5;86.0964_176.3;153.1385_58.8 4 7 353 353_CNP0311544 0.4982282617057498 0.0349579948531064 InChI=1S/C29H32N4O/c1-2-17-16-33-12-10-22-20-5-3-4-6-24(20)32-29(22)27(33)14-18(17)13-26-28-21(9-11-30-26)23-15-19(34)7-8-25(23)31-28/h2-8,15,18,26-27,30-32,34H,9-14,16H2,1H3 1244.0;1592.0 2 68.0488:[C]([C])[N][C][C];86.0964:[C]([C])N([C])[C][C] 452.257611644 CNP0216971 C29H32N4O 68.0488:[C4H8N-2H]+;86.0964:[C5H9N+2H]+H+ UHFFFAOYSA CPBXKOSGZMSCBX 2.7765974962212887 68.0488_35.8;86.0964_176.3 2 7 353 353_CNP0216971 0.4681938871421511 0.0076848099072503 InChI=1S/C29H32N4O/c1-16-23-15-32-11-9-20-22-14-18(34)6-7-24(22)31-28(20)27(32)13-17(23)12-25-29-21(8-10-30-25)19-4-2-3-5-26(19)33(16)29/h2-7,14-17,21,25,27,29-31,34H,8-13H2,1H3 1263.0 2 68.0488:[C]([C])[C]=[C][N] 452.257611644 CNP0178577 C29H32N4O 68.0488:[C4H5N]+H+ UHFFFAOYSA VNSRPOPXZODCJM 0.6103789429876818 68.0488_35.8 1 7 353 353_CNP0178577 0.45341047308201193 1.0 InChI=1S/C14H16N2O3/c1-10(17)15-7-6-12-9-19-14(18)16(12)13-5-3-2-4-11(13)8-15/h2-5,12H,6-9H2,1H3 1375.0;1275.0;1275.0;653.0;653.0;753.0;610.0;1430.0;796.0;915.0;610.0;710.0;1058.0;958.0;958.0;1058.0;1158.0;1475.0;1015.0;915.0;1115.0;958.0;958.0;1058.0;1158.0;710.0;610.0;1572.0;1530.0;1430.0;1375.0;1275.0;653.0;1373.0;710.0;610.0;1473.0;1396.0;1496.0;1934.0;1608.0;765.0;665.0;665.0;665.0;765.0;820.0 2 68.05:[C][C][C]([C])[N];69.056:[C][C][C]([C])[N];70.0655:[C][C][C]([C])[N];71.0369:C([C])([N][C])=O;86.0603:[C]([C])[N]C([C])=O;87.0644:[C]([C])[N]C([C])=O;91.0552:[c]1[c][c]c([C])[c][c]1;96.0455:[C][C][C]([C])[N][C]=O;98.0491:[C]([C])N([C])C([C])=O;104.0588:[c]1[c][c]c([C][N])[c][c]1;114.0557:[C][C][C]1[C]OC([N]1)=O;115.0544:[C][C][C]1[C]OC([N]1)=O;117.0571:[c]1[c][c]c([C][N][C])[c][c]1;118.0654:[c]1[c][c]c([C][N][C])[c][c]1;119.0721:[c]1[c][c]c([C][N][C])[c][c]1;120.0813:[c]1[c][c]c([C][N][C])[c][c]1;121.0846:[c]1[c][c]c([C][N][C])[c][c]1;124.0648:[C]([C][C]([C])[N])[N]C([C])=O;126.0433:[C]([C][C]1[C]OC([N]1)=O)[N];128.0504:[C]([C][C]1[C]OC([N]1)=O)[N];130.0652:[C]([C][C]1[C]OC([N]1)=O)[N];132.0807:[c]1[c][c]c([C][N][C][C])[c][c]1;141.0691:[C]([C][C]1[C]OC([N]1)=O)[N][C];143.0857:[C]([C][C]1[C]OC([N]1)=O)[N][C];144.0821:[C]([C][C]1[C]OC([N]1)=O)[N][C];146.0601:[c]1[c][c]c([C][N]C([C])=O)[c][c]1;148.0769:[c]1[c][c]c([C][N]C([C])=O)[c][c]1;151.0518:[c]([c])[c][c]N1[C]([C])[C]OC1=O;152.0592:[C]([C][C]([C])[N][C]=O)[N]C([C])=O;153.0674:[C]([C][C]([C])[N][C]=O)[N]C([C])=O;158.0963:[c]1[c][c]c([C])c([c]1)[N][C]([C][C])[C];160.1136:[c]1[c][c]c([C])c([c]1)[N][C]([C][C])[C];162.0913:[c]1[c][c]c([C]N([C])C([C])=O)[c][c]1;168.0814:[C]([C][C]([C])[N][C]=O)N([C])C([C])=O;169.0614:[C]([C][C]1[C]OC([N]1)=O)[N]C([C])=O;170.0692:[C]([C][C]1[C]OC([N]1)=O)[N]C([C])=O;170.0966:[C]([C][C]([C])[N][C]=O)N([C])C([C])=O;187.1235:[c]1[c][c]c2[C]N([C][C][C][N]c2[c]1)[C][C];188.1267:[c]1[c][c]c2[C]N([C][C][C][N]c2[c]1)[C][C];197.1078:[C]([C][C][C]O[C]=O)N([C][c][c])C([C])=O;198.1141:[c]1[c][c]c2[C]N([C][C][C]([C])[N]c2[c]1)[C][C];215.1185:[c]1[c][c]c2[C]N([C][C][C]([C])[N]c2[c]1)C([C])=O;216.1219:[c]1[c][c]c2[C]N([C][C][C]([C])[N]c2[c]1)C([C])=O;217.1237:[c]1[c][c]c2[C]N([C][C][C]([C])[N]c2[c]1)C([C])=O;233.1291:[c]1[c][c]c2[C]N([C][C][C]([C][O])[N]c2[c]1)C([C])=O;234.1356:[c]1[c][c]c2[C]N([C][C][C]([C][O])[N]c2[c]1)C([C])=O;243.1129:[c]1[c][c]c2[C]N([C][C][C]([C])N(c2[c]1)[C]=O)C([C])=O 260.116092372 CNP0007225 C14H16N2O3 68.05:[C4H7N-H]+;69.056:[C4H7N]+;70.0655:[C4H7N]+H+;71.0369:[C3H5NO]+;86.0603:[C4H7NO]+H+;87.0644:[C4H7NO+H]+H+;91.0552:[C7H6]+H+;96.0455:[C5H7NO-H]+;98.0491:[C5H9NO-H]+;104.0588:[C7H6N]+;114.0557:[C5H7NO2]+H+;115.0544:[C5H7NO2+H]+H+;117.0571:[C8H8N-H]+;118.0654:[C8H8N]+;119.0721:[C8H8N]+H+;120.0813:[C8H8N+H]+H+;121.0846:[C8H8N+2H]+H+;124.0648:[C6H10N2O-2H]+;126.0433:[C5H7N2O2-H]+;128.0504:[C5H7N2O2]+H+;130.0652:[C5H7N2O2+2H]+H+;132.0807:[C9H10N]+;141.0691:[C6H9N2O2]+;143.0857:[C6H9N2O2+H]+H+;144.0821:[C6H9N2O2+2H]+H+;146.0601:[C9H9NO-H]+;148.0769:[C9H9NO]+H+;151.0518:[C8H8NO2]+H+;152.0592:[C7H10N2O2-2H]+;153.0674:[C7H10N2O2-H]+;158.0963:[C11H13N-H]+;160.1136:[C11H13N]+H+;162.0913:[C10H11NO]+H+;168.0814:[C8H12N2O2]+;169.0614:[C7H10N2O3-H]+;170.0692:[C7H10N2O3]+;170.0966:[C8H12N2O2+H]+H+;187.1235:[C12H14N2]+H+;188.1267:[C12H14N2+H]+H+;197.1078:[C10H13NO3+H]+H+;198.1141:[C13H16N2-2H]+;215.1185:[C13H16N2O-H]+;216.1219:[C13H16N2O]+;217.1237:[C13H16N2O]+H+;233.1291:[C13H16N2O2]+H+;234.1356:[C13H16N2O2+H]+H+;243.1129:[C14H16N2O2-H]+ UHFFFAOYSA MLIUTNHOSMIVTE 398.1173423496954 68.05_91.6;69.056_6.4;70.0655_13.1;71.0369_4.9;86.0603_309.2;87.0644_21.4;91.0552_51.1;96.0455_6.7;98.0491_9.4;104.0588_17.8;114.0557_19.0;115.0544_5.9;117.0571_5.0;118.0654_5.0;119.0721_8.4;120.0813_999.0;121.0846_77.3;124.0648_5.8;126.0433_5.8;128.0504_5.1;130.0652_6.5;132.0807_6.4;141.0691_5.1;143.0857_6.9;144.0821_5.4;146.0601_17.8;148.0769_17.8;151.0518_6.7;152.0592_10.3;153.0674_8.0;158.0963_25.0;160.1136_29.7;162.0913_5.0;168.0814_9.2;169.0614_15.5;170.0692_82.1;170.0966_57.1;187.1235_249.8;188.1267_27.4;197.1078_13.1;198.1141_5.4;215.1185_273.5;216.1219_58.3;217.1237_6.9;233.1291_104.7;234.1356_7.7;243.1129_29.7 47 55 376 376_CNP0007225 0.8516629995191018 0.9755435315266814 InChI=1S/C14H16N2O3/c1-8(15-9(2)17)7-11-10-5-3-4-6-12(10)16-13(11)14(18)19/h3-6,8,16H,7H2,1-2H3,(H,15,17)(H,18,19) 708.0;708.0;808.0;696.0;348.0;348.0;1773.0;1672.0;1572.0;1573.0;1573.0;1773.0;896.0;1573.0;1673.0;1773.0;1573.0;896.0;696.0;796.0;1838.0;2038.0;1630.0;1191.0;2549.0;1529.0;1585.0;1685.0;653.0;853.0;2449.0;1685.0;1225.0;1225.0;1585.0;1685.0;1785.0;708.0;808.0;348.0;448.0;2067.0;2167.0;360.0 2 68.05:[C]([C])N=[C][C];69.056:[C]([C])N=[C][C];70.0655:[C]([C])N=[C][C];71.0369:C([C])(=N[C])[O];86.0603:[C]([C])N=C([C])[O];87.0644:[C]([C])N=C([C])[O];91.0552:[c]1[c][c]c([c])[c][c]1;96.0455:[C]([C][c])N=C([C])[O];98.0491:[C]([C][c])N=C([C])[O];103.0547:[c]1[c][c]c([c][C])[c][c]1;104.0588:[c]1[c][c]c([c])c([c]1)[n];105.0712:[c]1[c][c]c([c][C])[c][c]1;117.0571:[c]1[c][c]c2[c][c]nc2[c]1;118.0654:[c]1[c][c]c([c][C])c([c]1)[n];119.0721:[c]1[c][c]c([c][C])c([c]1)[n];120.0813:[c]1[c][c]c([c][C])c([c]1)[n];124.0648:[C]([C])([C][c][c])N=C([C])[O];126.0433:[c]1[c][c]c2c([C])[c]nc2[c]1;128.0504:[c]1[c][c]c2c([C])[c]nc2[c]1;130.0652:[c]1[c][c]c2c([C])[c]nc2[c]1;141.0691:[C]([C])([C][c]c(C(=O)[O])[n])[N];143.0857:[C]([C])([C][c]c(C(=O)[O])[n])[N];144.0821:[c]1[c][c]c([c][C][C][C])c([c]1)[n];146.0601:[c]1[c][c]c2[c]c([C][O])nc2[c]1;148.0769:[C]([C])([C][c]c([c])[c])N=C([C])[O];151.0518:[C]([C])[C]c1[c][c]nc1C(=O)[O];152.0592:[C]([C])([C][c][c]C(=O)[O])N=[C][C];153.0674:[C]([C])([C][c][c]C(=O)[O])N=[C][C];158.0963:[c]1[c][c]c2c([C][C][C])[c]nc2[c]1;160.1136:[c]1[c][c]c2c([C][C][C])[c]nc2[c]1;162.0913:[c]([c])[c][c][c][C][C]([C])N=C([C])[O];168.0814:[C]([C])([C][c]c(C(=O)[O])[n])N=[C][C];169.0614:[C]([C])([C][c][c]C(=O)[O])N=C([C])[O];170.0692:[C]([C])([C][c][c]C(=O)[O])N=C([C])[O];170.0966:[c]1[c][c]c([c][C][C]([C])N=[C][C])[c][c]1;187.1235:[c]1[c][c]c([c][C][C]([C])N=[C][C])c([c]1)[n];188.1267:[c]1[c][c]c([c][C][C]([C])N=[C][C])c([c]1)[n];197.1078:[c]1[c][c]c2c([C][C]([C])N=[C][C])[c]nc2[c]1;198.1141:[c]1[c][c]c2c([C][C]([C])N=[C][C])[c]nc2[c]1;215.1185:[c]1[c][c]c2c([C][C]([C])N=C([C])[O])[c]nc2[c]1;216.1219:[c]1[c][c]c2c([C][C]([C])N=C([C])[O])[c]nc2[c]1;233.1291:[c]([c])c1c([c])c([C][C]([C])N=C([C])[O])c([C][O])n1;234.1356:[c]([c])c1c([c])c([C][C]([C])N=C([C])[O])c([C][O])n1;243.1129:[c]1[c][c]c2c([C][C]([C])N=[C][C])c(C(=O)[O])nc2[c]1 260.116092372 CNP0360934 C14H16N2O3 68.05:[C4H6N]+;69.056:[C4H6N]+H+;70.0655:[C4H6N+H]+H+;71.0369:[C3H5NO]+;86.0603:[C4H8NO]+;87.0644:[C4H8NO]+H+;91.0552:[C7H4+2H]+H+;96.0455:[C5H7NO-H]+;98.0491:[C5H7NO]+H+;103.0547:[C8H6]+H+;104.0588:[C7H5N]+H+;105.0712:[C8H6+2H]+H+;117.0571:[C8H4N+2H]+H+;118.0654:[C8H7N]+H+;119.0721:[C8H7N+H]+H+;120.0813:[C8H7N+2H]+H+;124.0648:[C7H9NO]+H+;126.0433:[C9H6N-2H]+;128.0504:[C9H6N]+;130.0652:[C9H6N+H]+H+;141.0691:[C6H8N2O2]+H+;143.0857:[C6H8N2O2+2H]+H+;144.0821:[C10H11N-H]+;146.0601:[C9H6NO+H]+H+;148.0769:[C9H11NO-H]+;151.0518:[C8H8NO2]+H+;152.0592:[C8H9NO2]+H+;153.0674:[C8H9NO2+H]+H+;158.0963:[C11H11N]+H+;160.1136:[C11H11N+2H]+H+;162.0913:[C10H12NO]+;168.0814:[C8H10N2O2+H]+H+;169.0614:[C8H11NO3]+;170.0692:[C8H11NO3]+H+;170.0966:[C12H12N]+;187.1235:[C12H13N2+H]+H+;188.1267:[C12H13N2+2H]+H+;197.1078:[C13H12N2]+H+;198.1141:[C13H12N2+H]+H+;215.1185:[C13H14N2O]+H+;216.1219:[C13H14N2O+H]+H+;233.1291:[C13H15N2O2+H]+H+;234.1356:[C13H15N2O2+2H]+H+;243.1129:[C14H14N2O2]+H+ UHFFFAOYSA JCOKHKWSBDTOOB 388.38079811783865 68.05_91.6;69.056_6.4;70.0655_13.1;71.0369_4.9;86.0603_309.2;87.0644_21.4;91.0552_51.1;96.0455_6.7;98.0491_9.4;103.0547_154.6;104.0588_17.8;105.0712_9.0;117.0571_5.0;118.0654_5.0;119.0721_8.4;120.0813_999.0;124.0648_5.8;126.0433_5.8;128.0504_5.1;130.0652_6.5;141.0691_5.1;143.0857_6.9;144.0821_5.4;146.0601_17.8;148.0769_17.8;151.0518_6.7;152.0592_10.3;153.0674_8.0;158.0963_25.0;160.1136_29.7;162.0913_5.0;168.0814_9.2;169.0614_15.5;170.0692_82.1;170.0966_57.1;187.1235_249.8;188.1267_27.4;197.1078_13.1;198.1141_5.4;215.1185_273.5;216.1219_58.3;233.1291_104.7;234.1356_7.7;243.1129_29.7 44 55 376 376_CNP0360934 0.8567572326900295 0.9590349933543304 InChI=1S/C14H16N2O3/c17-13(16-9-14(18)19)7-3-4-10-8-15-12-6-2-1-5-11(10)12/h1-2,5-6,8,15H,3-4,7,9H2,(H,16,17)(H,18,19) 1573.0;1573.0;1673.0;653.0;653.0;753.0;1773.0;896.0;696.0;1291.0;1224.0;1773.0;808.0;908.0;348.0;1291.0;448.0;1572.0;1572.0;1672.0;1573.0;708.0;1674.0;348.0;348.0;448.0;1774.0;1574.0;348.0;2037.0;1837.0;1585.0;1585.0;1685.0;348.0;448.0;1837.0;973.0;1225.0;1225.0;1073.0;708.0;808.0;348.0;448.0;2067.0;2167.0;360.0 2 68.05:[C]([C])[c][c][n];69.056:[C]([C])[c][c][n];70.0655:[C]([C])[c][c][n];71.0369:[C]([C])C(=[N])[O];86.0603:[C][C][C]C(=[N])[O];87.0644:[C][C][C]C(=[N])[O];91.0552:[c]1[c][c]c([c])[c][c]1;96.0455:[C][C][C]C(=N[C])[O];98.0491:[C][C][C]C(=N[C])[O];103.0547:C([C])(=N[C][C][O])[O];104.0588:[c]1[c][c][c]c([c]1)n[c];105.0712:[c]1[c][c]c([c][C])[c][c]1;114.0557:[C]([C])[C]=N[C]C(=O)[O];115.0544:[C]([C])[C]=N[C]C(=O)[O];117.0571:[c]1[c][c]c2[c][c]nc2[c]1;117.0724:[C]([C])C(=N[C][C][O])[O];118.0654:[c]1[c][c]c2[c][c]nc2[c]1;119.0721:[C]([C])c1[c]nc([c][c])[c]1;120.0813:[C]([C][C])c1[c]n[c]c1[c];121.0846:[C]([C][C])c1[c]n[c]c1[c];124.0648:[C]([C][C]C(=N[C])[O])[c][c];126.0433:[C][C][C][C]=N[C]C(=O)[O];128.0504:[c]1[c][c]c(c([C][C])[c])[c][c]1;130.0652:[c]1[c][c]c2c([C])[c]nc2[c]1;131.0498:[C]([C])C(=N[C]C(=O)[O])[O];132.0807:[c]1[c][c]c2c([C])[c]nc2[c]1;141.0691:[c]1[c][c]c(c([C][C][C])[c])[c][c]1;143.0857:[c]1[c][c]c(c([C][C][C])[c])[c][c]1;144.0821:[c]1[c][c]c2c([C][C])[c]nc2[c]1;146.0601:[C]([C][C][C][O])c1[c]n[c]c1[c];148.0769:[C]([C][C][C][O])c1[c]n[c]c1[c];151.0518:[C]([C][C][C]=N[C]C(=O)[O])[c][c];152.0592:[C]([C][C][C]=N[C]C(=O)[O])[c][c];153.0674:[C]([C][C][C]=N[C]C(=O)[O])[c][c];158.0963:[c]1[c][c]c2c([C][C][C])[c]nc2[c]1;160.1136:[c]1[c][c]c2c([C][C][C])[c]nc2[c]1;162.0913:[C]([C][C][C][O])c1[c]nc([c][c])[c]1;168.0814:[c]1[c][c]c2c([C][C][C][C])[c]nc2[c]1;169.0614:[C]([C][C]C(=N[C]C(=O)[O])[O])[c][c];170.0692:[C]([C][C]C(=N[C]C(=O)[O])[O])[c][c];170.0966:[c]1[c][c]c2c([C][C][C][C])[c]nc2[c]1;197.1078:[c]1[c][c]c2c([C][C][C][C]=N[C])[c]nc2[c]1;198.1141:[c]1[c][c]c2c([C][C][C][C]=N[C])[c]nc2[c]1;215.1185:[c]1[c][c]c2c([C][C][C]C(=N[C])[O])[c]nc2[c]1;216.1219:[c]1[c][c]c2c([C][C][C]C(=N[C])[O])[c]nc2[c]1;233.1291:[C]([C][C]C(=N[C][C][O])[O])c1[c]nc([c][c])c1[c];234.1356:[C]([C][C]C(=N[C][C][O])[O])c1[c]nc([c][c])c1[c];243.1129:[c]1[c][c]c2c([C][C][C][C]=N[C]C(=O)[O])[c]nc2[c]1 260.116092372 CNP0392276 C14H16N2O3 68.05:[C4H6N]+;69.056:[C4H6N]+H+;70.0655:[C4H6N+H]+H+;71.0369:[C3H5NO]+;86.0603:[C4H7NO]+H+;87.0644:[C4H7NO+H]+H+;91.0552:[C7H4+2H]+H+;96.0455:[C5H8NO-2H]+;98.0491:[C5H8NO]+;103.0547:[C4H6NO2+2H]+H+;104.0588:[C7H6N]+;105.0712:[C8H6+2H]+H+;114.0557:[C5H6NO2+H]+H+;115.0544:[C5H6NO2+2H]+H+;117.0571:[C8H6N]+H+;117.0724:[C5H8NO2+2H]+H+;118.0654:[C8H6N+H]+H+;119.0721:[C8H8N]+H+;120.0813:[C8H9N]+H+;121.0846:[C8H9N+H]+H+;124.0648:[C7H9NO]+H+;126.0433:[C6H8NO2]+;128.0504:[C10H9-H]+;130.0652:[C9H8N]+;131.0498:[C5H8NO3]+H+;132.0807:[C9H8N+H]+H+;141.0691:[C11H11-2H]+;143.0857:[C11H11]+;144.0821:[C10H10N]+;146.0601:[C9H10NO-2H]+;148.0769:[C9H10NO]+;151.0518:[C8H9NO2]+;152.0592:[C8H9NO2]+H+;153.0674:[C8H9NO2+H]+H+;158.0963:[C11H12N]+;160.1136:[C11H12N+H]+H+;162.0913:[C10H11NO]+H+;168.0814:[C12H10N]+;169.0614:[C8H11NO3]+;170.0692:[C8H11NO3]+H+;170.0966:[C12H10N+H]+H+;197.1078:[C13H12N2]+H+;198.1141:[C13H12N2+H]+H+;215.1185:[C13H14N2O]+H+;216.1219:[C13H14N2O+H]+H+;233.1291:[C13H15N2O2+H]+H+;234.1356:[C13H15N2O2+2H]+H+;243.1129:[C14H14N2O2]+H+ UHFFFAOYSA GJEOYTHXLPOXHR 381.80846277458375 68.05_91.6;69.056_6.4;70.0655_13.1;71.0369_4.9;86.0603_309.2;87.0644_21.4;91.0552_51.1;96.0455_6.7;98.0491_9.4;103.0547_154.6;104.0588_17.8;105.0712_9.0;114.0557_19.0;115.0544_5.9;117.0571_5.0;117.0724_5.2;118.0654_5.0;119.0721_8.4;120.0813_999.0;121.0846_77.3;124.0648_5.8;126.0433_5.8;128.0504_5.1;130.0652_6.5;131.0498_5.8;132.0807_6.4;141.0691_5.1;143.0857_6.9;144.0821_5.4;146.0601_17.8;148.0769_17.8;151.0518_6.7;152.0592_10.3;153.0674_8.0;158.0963_25.0;160.1136_29.7;162.0913_5.0;168.0814_9.2;169.0614_15.5;170.0692_82.1;170.0966_57.1;197.1078_13.1;198.1141_5.4;215.1185_273.5;216.1219_58.3;233.1291_104.7;234.1356_7.7;243.1129_29.7 48 55 376 376_CNP0392276 0.8595506485220054 0.9237027155748104 InChI=1S/C14H16N2O3/c17-12-11(9-10-5-2-1-3-6-10)15-13(18)14(19)7-4-8-16(12)14/h1-3,5-6,11,19H,4,7-9H2,(H,15,18) 1013.0;1113.0;1213.0;1044.0;653.0;753.0;348.0;448.0;1056.0;1256.0;753.0;653.0;653.0;696.0;796.0;1061.0;1353.0;961.0;961.0;1061.0;2120.0;1001.0;610.0;710.0;710.0;1256.0;1001.0;1101.0;1201.0;796.0;696.0;708.0;708.0;808.0;1201.0;1596.0;908.0;348.0;348.0;1291.0;2342.0;1013.0;1113.0;1213.0;653.0;753.0;360.0 2 68.05:[C]1[C][C][N][C]1;69.056:[C]1[C][C][N][C]1;70.0655:[C]1[C][C][N][C]1;71.0369:[C]([C])N=[C][O];86.0603:[C]1[C][C][N][C]1[O];87.0644:[C]1[C][C][N][C]1[O];91.0552:[c]1[c][c][c]c([c]1)[C];93.0698:[c]1[c][c][c]c([c]1)[C];96.0455:[C]1[C][C]N([C]=O)[C]1;98.0491:[C]1[C][C]N([C]=O)[C]1;103.0547:[c]1[c][c][c]c([c]1)[C][C];104.0588:[c]1[c][c][c]c([c]1)[C][C];105.0712:[c]1[c][c][c]c([c]1)[C][C];114.0557:[C]1[C][C]N([C]=O)[C]1[O];115.0544:[C]1[C][C]N([C]=O)[C]1[O];117.0571:[c]1[c][c][c]c([c]1)[C][C][N];117.0724:[c]1[c][c][c]c([c]1)[C][C][C];118.0654:[c]1[c][c][c]c([c]1)[C][C][N];119.0721:[c]1[c][c][c]c([c]1)[C][C][N];120.0813:[c]1[c][c][c]c([c]1)[C][C][N];124.0648:[c]([c])c([c])[C][C]N=[C][O];126.0433:[C]1[C][C]N(C([C])=O)[C]1[O];128.0504:[C]1[C][C][N]C1(C(=[N])[O])[O];130.0652:[C]1[C][C][N]C1(C(=[N])[O])[O];131.0498:[c]1[c][c][c]c([c]1)[C][C][C]=O;132.0807:[c]1[c][c][c]c([c]1)[C][C]N=[C];141.0691:[C]1[C][C]N(C([C][C])=O)[C]1[O];143.0857:[C]1[C][C][N]C1(C(=N[C])[O])[O];144.0821:[C]1[C][C][N]C1(C(=N[C])[O])[O];146.0601:[c]1[c][c][c]c([c]1)[C][C]N=[C][O];148.0769:[c]1[c][c][c]c([c]1)[C][C]N=[C][O];151.0518:[C]1[C][C]N2C([C]N=[C]C12[O])=O;152.0592:[C]1[C][C]N2C([C]N=[C]C12[O])=O;153.0674:[C]1[C][C]N2C([C]N=[C]C12[O])=O;158.0963:[C]1[C][C][N]C1(C(=N[C][C])[O])[O];162.0913:[c]1[c][c][c]c([c]1)[C][C]([C])N=[C][O];168.0814:[C]1[C][C]N2C([C]([C])N=[C]C12[O])=O;169.0614:[C]1[C][C]N2C([C]N=C(C12[O])[O])=O;170.0692:[C]1[C][C]N2C([C]N=C(C12[O])[O])=O;170.0966:[C]1[C][C]N2[C][C]([C])N=C(C12[O])[O];197.1078:[C]1[C][C]N(C([C][C][c][c])=O)C1([C][O])[O];215.1185:[c]1[c][c][c]c([c]1)[C][C]N=[C]C2([C][C][C][N]2)[O];216.1219:[c]1[c][c][c]c([c]1)[C][C]N=[C]C2([C][C][C][N]2)[O];217.1237:[c]1[c][c][c]c([c]1)[C][C]N=[C]C2([C][C][C][N]2)[O];233.1291:[c]1[c][c][c]c([c]1)[C][C]N=C(C2([C][C][C][N]2)[O])[O];234.1356:[c]1[c][c][c]c([c]1)[C][C]N=C(C2([C][C][C][N]2)[O])[O];243.1129:[c]1[c][c][c]c([c]1)[C][C]2C(N3[C][C][C]C3([C]=N2)[O])=O 260.116092372 CNP0206829 C14H16N2O3 68.05:[C4H5N]+H+;69.056:[C4H5N+H]+H+;70.0655:[C4H5N+2H]+H+;71.0369:[C3H4NO]+H+;86.0603:[C4H7NO]+H+;87.0644:[C4H7NO+H]+H+;91.0552:[C7H7]+;93.0698:[C7H7+H]+H+;96.0455:[C5H5NO]+H+;98.0491:[C5H5NO+2H]+H+;103.0547:[C8H8-H]+;104.0588:[C8H8]+;105.0712:[C8H8]+H+;114.0557:[C5H7NO2]+H+;115.0544:[C5H7NO2+H]+H+;117.0571:[C8H8N-H]+;117.0724:[C9H8]+H+;118.0654:[C8H8N]+;119.0721:[C8H8N]+H+;120.0813:[C8H8N+H]+H+;124.0648:[C7H7NO+2H]+H+;126.0433:[C6H8NO2]+;128.0504:[C5H8N2O2]+;130.0652:[C5H8N2O2+H]+H+;131.0498:[C9H8O-H]+;132.0807:[C9H7N+2H]+H+;141.0691:[C7H10NO2]+H+;143.0857:[C6H9N2O2+H]+H+;144.0821:[C6H9N2O2+2H]+H+;146.0601:[C9H9NO-H]+;148.0769:[C9H9NO]+H+;151.0518:[C7H7N2O2]+;152.0592:[C7H7N2O2]+H+;153.0674:[C7H7N2O2+H]+H+;158.0963:[C7H11N2O2+2H]+H+;162.0913:[C10H9NO+2H]+H+;168.0814:[C8H9N2O2+2H]+H+;169.0614:[C7H9N2O3]+;170.0692:[C7H9N2O3]+H+;170.0966:[C8H11N2O2+2H]+H+;197.1078:[C10H12NO3+2H]+H+;215.1185:[C13H14N2O]+H+;216.1219:[C13H14N2O+H]+H+;217.1237:[C13H14N2O+2H]+H+;233.1291:[C13H16N2O2]+H+;234.1356:[C13H16N2O2+H]+H+;243.1129:[C14H14N2O2]+H+ UHFFFAOYSA ZNFLWFXFHVQUPK 367.7420702458401 68.05_91.6;69.056_6.4;70.0655_13.1;71.0369_4.9;86.0603_309.2;87.0644_21.4;91.0552_51.1;93.0698_19.0;96.0455_6.7;98.0491_9.4;103.0547_154.6;104.0588_17.8;105.0712_9.0;114.0557_19.0;115.0544_5.9;117.0571_5.0;117.0724_5.2;118.0654_5.0;119.0721_8.4;120.0813_999.0;124.0648_5.8;126.0433_5.8;128.0504_5.1;130.0652_6.5;131.0498_5.8;132.0807_6.4;141.0691_5.1;143.0857_6.9;144.0821_5.4;146.0601_17.8;148.0769_17.8;151.0518_6.7;152.0592_10.3;153.0674_8.0;158.0963_25.0;162.0913_5.0;168.0814_9.2;169.0614_15.5;170.0692_82.1;170.0966_57.1;197.1078_13.1;215.1185_273.5;216.1219_58.3;217.1237_6.9;233.1291_104.7;234.1356_7.7;243.1129_29.7 47 55 376 376_CNP0206829 0.9934969083356942 0.9237027155748104 InChI=1S/C14H16N2O3/c17-12-7-6-11-13(18)15-10(14(19)16(11)12)8-9-4-2-1-3-5-9/h1-5,10-12,17H,6-8H2,(H,15,18) 1013.0;1113.0;1213.0;1044.0;653.0;753.0;348.0;448.0;1056.0;1256.0;753.0;653.0;653.0;696.0;796.0;1061.0;1353.0;961.0;961.0;1061.0;2120.0;1001.0;610.0;710.0;710.0;1256.0;1001.0;1101.0;1201.0;796.0;696.0;708.0;708.0;808.0;1201.0;1596.0;908.0;348.0;348.0;1291.0;2342.0;1013.0;1113.0;1213.0;653.0;753.0;360.0 2 68.05:[C]1[C][C][N][C]1;69.056:[C]1[C][C][N][C]1;70.0655:[C]1[C][C][N][C]1;71.0369:[C]([C])N=[C][O];86.0603:[C]1[C][C][N][C]1[O];87.0644:[C]1[C][C][N][C]1[O];91.0552:[c]1[c][c][c]c([c]1)[C];93.0698:[c]1[c][c][c]c([c]1)[C];96.0455:[C]1[C][C]N([C]1)[C]=O;98.0491:[C]1[C][C]N([C]1)[C]=O;103.0547:[c]1[c][c][c]c([c]1)[C][C];104.0588:[c]1[c][c][c]c([c]1)[C][C];105.0712:[c]1[c][c][c]c([c]1)[C][C];114.0557:[C]1[C][C]N([C]1[O])[C]=O;115.0544:[C]1[C][C]N([C]1[O])[C]=O;117.0571:[c]1[c][c][c]c([c]1)[C][C][N];117.0724:[c]1[c][c][c]c([c]1)[C][C][C];118.0654:[c]1[c][c][c]c([c]1)[C][C][N];119.0721:[c]1[c][c][c]c([c]1)[C][C][N];120.0813:[c]1[c][c][c]c([c]1)[C][C][N];124.0648:[c]([c])c([c])[C][C]N=[C][O];126.0433:[C]1([C])C([N][C]C(=N1)[O])=O;128.0504:[C]1[C][C](C(=[N])[O])[N][C]1[O];130.0652:[C]1[C][C](C(=[N])[O])[N][C]1[O];131.0498:[c]1[c][c][c]c([c]1)[C][C][C]=O;132.0807:[c]1[c][c][c]c([c]1)[C][C]N=[C];141.0691:[C]1[C][C]N([C]1[O])C([C][C])=O;143.0857:[C]1[C][C](C(=N[C])[O])[N][C]1[O];144.0821:[C]1[C][C](C(=N[C])[O])[N][C]1[O];146.0601:[c]1[c][c][c]c([c]1)[C][C]N=[C][O];148.0769:[c]1[c][c][c]c([c]1)[C][C]N=[C][O];151.0518:[C]1[C][C]2C(=N[C]C(N2[C]1)=O)[O];152.0592:[C]1[C][C]2C(=N[C]C(N2[C]1)=O)[O];153.0674:[C]1[C][C]2C(=N[C]C(N2[C]1)=O)[O];158.0963:[C]1[C][C](C(=N[C][C])[O])[N][C]1[O];162.0913:[c]1[c][c][c]c([c]1)[C][C]([C])N=[C][O];168.0814:[C]1[C][C]2C(=N[C]([C])C(N2[C]1)=O)[O];169.0614:[C]1[C][C]2C(=N[C]C(N2[C]1[O])=O)[O];170.0692:[C]1[C][C]2C(=N[C]C(N2[C]1[O])=O)[O];170.0966:[C]1[C][C]2C(=N[C]([C])[C]N2[C]1[O])[O];197.1078:[C]1[C][C]([C][O])N([C]1[O])C([C][C][c][c])=O;215.1185:[c]1[c][c][c]c([c]1)[C][C]N=C([C]2[C][C][C][N]2)[O];216.1219:[c]1[c][c][c]c([c]1)[C][C]N=C([C]2[C][C][C][N]2)[O];217.1237:[c]1[c][c][c]c([c]1)[C][C]N=C([C]2[C][C][C][N]2)[O];233.1291:[c]1[c][c][c]c([c]1)[C][C]N=C([C]2[C][C][C]([N]2)[O])[O];234.1356:[c]1[c][c][c]c([c]1)[C][C]N=C([C]2[C][C][C]([N]2)[O])[O];243.1129:[c]1[c][c][c]c([c]1)[C][C]2C(N3[C]([C][C][C]3)C(=N2)[O])=O 260.116092372 CNP0427340 C14H16N2O3 68.05:[C4H5N]+H+;69.056:[C4H5N+H]+H+;70.0655:[C4H5N+2H]+H+;71.0369:[C3H4NO]+H+;86.0603:[C4H7NO]+H+;87.0644:[C4H7NO+H]+H+;91.0552:[C7H7]+;93.0698:[C7H7+H]+H+;96.0455:[C5H5NO]+H+;98.0491:[C5H5NO+2H]+H+;103.0547:[C8H8-H]+;104.0588:[C8H8]+;105.0712:[C8H8]+H+;114.0557:[C5H7NO2]+H+;115.0544:[C5H7NO2+H]+H+;117.0571:[C8H8N-H]+;117.0724:[C9H8]+H+;118.0654:[C8H8N]+;119.0721:[C8H8N]+H+;120.0813:[C8H8N+H]+H+;124.0648:[C7H7NO+2H]+H+;126.0433:[C5H5N2O2]+H+;128.0504:[C5H8N2O2]+;130.0652:[C5H8N2O2+H]+H+;131.0498:[C9H8O-H]+;132.0807:[C9H7N+2H]+H+;141.0691:[C7H10NO2]+H+;143.0857:[C6H9N2O2+H]+H+;144.0821:[C6H9N2O2+2H]+H+;146.0601:[C9H9NO-H]+;148.0769:[C9H9NO]+H+;151.0518:[C7H7N2O2]+;152.0592:[C7H7N2O2]+H+;153.0674:[C7H7N2O2+H]+H+;158.0963:[C7H11N2O2+2H]+H+;162.0913:[C10H9NO+2H]+H+;168.0814:[C8H9N2O2+2H]+H+;169.0614:[C7H9N2O3]+;170.0692:[C7H9N2O3]+H+;170.0966:[C8H11N2O2+2H]+H+;197.1078:[C10H12NO3+2H]+H+;215.1185:[C13H14N2O]+H+;216.1219:[C13H14N2O+H]+H+;217.1237:[C13H14N2O+2H]+H+;233.1291:[C13H16N2O2]+H+;234.1356:[C13H16N2O2+H]+H+;243.1129:[C14H14N2O2]+H+ UHFFFAOYSA BAMJSSRCISLLPC 367.7420702458401 68.05_91.6;69.056_6.4;70.0655_13.1;71.0369_4.9;86.0603_309.2;87.0644_21.4;91.0552_51.1;93.0698_19.0;96.0455_6.7;98.0491_9.4;103.0547_154.6;104.0588_17.8;105.0712_9.0;114.0557_19.0;115.0544_5.9;117.0571_5.0;117.0724_5.2;118.0654_5.0;119.0721_8.4;120.0813_999.0;124.0648_5.8;126.0433_5.8;128.0504_5.1;130.0652_6.5;131.0498_5.8;132.0807_6.4;141.0691_5.1;143.0857_6.9;144.0821_5.4;146.0601_17.8;148.0769_17.8;151.0518_6.7;152.0592_10.3;153.0674_8.0;158.0963_25.0;162.0913_5.0;168.0814_9.2;169.0614_15.5;170.0692_82.1;170.0966_57.1;197.1078_13.1;215.1185_273.5;216.1219_58.3;217.1237_6.9;233.1291_104.7;234.1356_7.7;243.1129_29.7 47 55 376 376_CNP0427340 0.9856810429502918 0.9113211259400908 InChI=1S/C14H16N2O3/c17-11-6-7-16-12(11)13(18)15-10(14(16)19)8-9-4-2-1-3-5-9/h1-5,10-12,17H,6-8H2,(H,15,18) 1113.0;1213.0;1044.0;653.0;753.0;348.0;448.0;1056.0;1256.0;753.0;653.0;653.0;696.0;796.0;1061.0;1353.0;961.0;961.0;1061.0;2120.0;1001.0;610.0;710.0;710.0;1256.0;1001.0;1101.0;1201.0;796.0;696.0;708.0;708.0;808.0;1201.0;1596.0;908.0;348.0;348.0;1291.0;2342.0;1113.0;1213.0;1639.0;653.0;753.0;360.0 2 68.05:[C]1[C][C][C][N]1;69.056:[C]1[C][C][C][N]1;71.0369:[C]([C])N=[C][O];86.0603:[C]1[C][C]([C][N]1)[O];87.0644:[C]1[C][C]([C][N]1)[O];91.0552:[c]1[c][c][c]c([c]1)[C];93.0698:[c]1[c][c][c]c([c]1)[C];96.0455:[C]1[C][C][C]N1[C]=O;98.0491:[C]1[C][C][C]N1[C]=O;103.0547:[c]1[c][c][c]c([c]1)[C][C];104.0588:[c]1[c][c][c]c([c]1)[C][C];105.0712:[c]1[c][c][c]c([c]1)[C][C];114.0557:[C]1[C][C]([C]N1[C]=O)[O];115.0544:[C]1[C][C]([C]N1[C]=O)[O];117.0571:[c]1[c][c][c]c([c]1)[C][C][N];117.0724:[c]1[c][c][c]c([c]1)[C][C][C];118.0654:[c]1[c][c][c]c([c]1)[C][C][N];119.0721:[c]1[c][c][c]c([c]1)[C][C][N];120.0813:[c]1[c][c][c]c([c]1)[C][C][N];124.0648:[c]([c])c([c])[C][C]N=[C][O];126.0433:[C]1([C])C([N][C]C(=N1)[O])=O;128.0504:[C]1[C][C]([C](C(=[N])[O])[N]1)[O];130.0652:[C]1[C][C]([C](C(=[N])[O])[N]1)[O];131.0498:[c]1[c][c][c]c([c]1)[C][C][C]=O;132.0807:[c]1[c][c][c]c([c]1)[C][C]N=[C];141.0691:[C]1[C][C]([C]N1C([C][C])=O)[O];143.0857:[C]1[C][C]([C](C(=N[C])[O])[N]1)[O];144.0821:[C]1[C][C]([C](C(=N[C])[O])[N]1)[O];146.0601:[c]1[c][c][c]c([c]1)[C][C]N=[C][O];148.0769:[c]1[c][c][c]c([c]1)[C][C]N=[C][O];151.0518:[C]1[C][C][C]2C(=N[C]C(N12)=O)[O];152.0592:[C]1[C][C][C]2C(=N[C]C(N12)=O)[O];153.0674:[C]1[C][C][C]2C(=N[C]C(N12)=O)[O];158.0963:[C]1[C][C]([C](C(=N[C][C])[O])[N]1)[O];162.0913:[c]1[c][c][c]c([c]1)[C][C]([C])N=[C][O];168.0814:[C]1[C][C][C]2C(=N[C]([C])C(N12)=O)[O];169.0614:[C]1[C][C]([C]2C(=N[C]C(N12)=O)[O])[O];170.0692:[C]1[C][C]([C]2C(=N[C]C(N12)=O)[O])[O];170.0966:[C]1[C][C]([C]2C(=N[C]([C])[C]N12)[O])[O];197.1078:[C]1[C][C]([C]([C][O])N1C([C][C][c][c])=O)[O];215.1185:[c]1[c][c][c]c([c]1)[C][C]N=C([C]2[C][C][C][N]2)[O];216.1219:[c]1[c][c][c]c([c]1)[C][C]N=C([C]2[C][C][C][N]2)[O];217.1237:[c]1[c][c][c]c([c]1)[C][C]2[C]N([C][C])[C]C(=N2)[O];233.1291:[c]1[c][c][c]c([c]1)[C][C]N=C([C]2[C]([C][C][N]2)[O])[O];234.1356:[c]1[c][c][c]c([c]1)[C][C]N=C([C]2[C]([C][C][N]2)[O])[O];243.1129:[c]1[c][c][c]c([c]1)[C][C]2C(N3[C][C][C][C]3C(=N2)[O])=O 260.116092372 CNP0209345 C14H16N2O3 68.05:[C4H4N+H]+H+;69.056:[C4H4N+2H]+H+;71.0369:[C3H4NO]+H+;86.0603:[C4H7NO]+H+;87.0644:[C4H7NO+H]+H+;91.0552:[C7H7]+;93.0698:[C7H7+H]+H+;96.0455:[C5H5NO]+H+;98.0491:[C5H5NO+2H]+H+;103.0547:[C8H8-H]+;104.0588:[C8H8]+;105.0712:[C8H8]+H+;114.0557:[C5H7NO2]+H+;115.0544:[C5H7NO2+H]+H+;117.0571:[C8H8N-H]+;117.0724:[C9H8]+H+;118.0654:[C8H8N]+;119.0721:[C8H8N]+H+;120.0813:[C8H8N+H]+H+;124.0648:[C7H7NO+2H]+H+;126.0433:[C5H5N2O2]+H+;128.0504:[C5H8N2O2]+;130.0652:[C5H8N2O2+H]+H+;131.0498:[C9H8O-H]+;132.0807:[C9H7N+2H]+H+;141.0691:[C7H10NO2]+H+;143.0857:[C6H9N2O2+H]+H+;144.0821:[C6H9N2O2+2H]+H+;146.0601:[C9H9NO-H]+;148.0769:[C9H9NO]+H+;151.0518:[C7H7N2O2]+;152.0592:[C7H7N2O2]+H+;153.0674:[C7H7N2O2+H]+H+;158.0963:[C7H11N2O2+2H]+H+;162.0913:[C10H9NO+2H]+H+;168.0814:[C8H9N2O2+2H]+H+;169.0614:[C7H9N2O3]+;170.0692:[C7H9N2O3]+H+;170.0966:[C8H11N2O2+2H]+H+;197.1078:[C10H12NO3+2H]+H+;215.1185:[C13H13N2O+H]+H+;216.1219:[C13H13N2O+2H]+H+;217.1237:[C13H14N2O+2H]+H+;233.1291:[C13H16N2O2]+H+;234.1356:[C13H16N2O2+H]+H+;243.1129:[C14H14N2O2]+H+ UHFFFAOYSA MZGYUVNMCYKVFH 362.812744686401 68.05_91.6;69.056_6.4;71.0369_4.9;86.0603_309.2;87.0644_21.4;91.0552_51.1;93.0698_19.0;96.0455_6.7;98.0491_9.4;103.0547_154.6;104.0588_17.8;105.0712_9.0;114.0557_19.0;115.0544_5.9;117.0571_5.0;117.0724_5.2;118.0654_5.0;119.0721_8.4;120.0813_999.0;124.0648_5.8;126.0433_5.8;128.0504_5.1;130.0652_6.5;131.0498_5.8;132.0807_6.4;141.0691_5.1;143.0857_6.9;144.0821_5.4;146.0601_17.8;148.0769_17.8;151.0518_6.7;152.0592_10.3;153.0674_8.0;158.0963_25.0;162.0913_5.0;168.0814_9.2;169.0614_15.5;170.0692_82.1;170.0966_57.1;197.1078_13.1;215.1185_273.5;216.1219_58.3;217.1237_6.9;233.1291_104.7;234.1356_7.7;243.1129_29.7 46 55 376 376_CNP0209345 0.9849110135816994 0.9113211259400908 InChI=1S/C14H16N2O3/c17-10-7-12-13(18)15-11(14(19)16(12)8-10)6-9-4-2-1-3-5-9/h1-5,10-12,17H,6-8H2,(H,15,18) 1113.0;1213.0;1044.0;653.0;753.0;348.0;448.0;1056.0;1256.0;753.0;653.0;653.0;696.0;796.0;1061.0;1353.0;961.0;961.0;1061.0;2120.0;1001.0;610.0;710.0;710.0;1256.0;1001.0;1101.0;1201.0;796.0;696.0;708.0;708.0;808.0;1201.0;1596.0;908.0;348.0;348.0;1291.0;2342.0;1113.0;1213.0;1639.0;653.0;753.0;360.0 2 68.05:[C]1[C][C][N][C]1;69.056:[C]1[C][C][N][C]1;71.0369:[C]([C])N=[C][O];86.0603:[C]1([C][C][N][C]1)[O];87.0644:[C]1([C][C][N][C]1)[O];91.0552:[c]1[c][c][c]c([c]1)[C];93.0698:[c]1[c][c][c]c([c]1)[C];96.0455:[C]1[C][C]N([C]1)[C]=O;98.0491:[C]1[C][C]N([C]1)[C]=O;103.0547:[c]1[c][c][c]c([c]1)[C][C];104.0588:[c]1[c][c][c]c([c]1)[C][C];105.0712:[c]1[c][c][c]c([c]1)[C][C];114.0557:[C]1([C][C]N([C]1)[C]=O)[O];115.0544:[C]1([C][C]N([C]1)[C]=O)[O];117.0571:[c]1[c][c][c]c([c]1)[C][C][N];117.0724:[c]1[c][c][c]c([c]1)[C][C][C];118.0654:[c]1[c][c][c]c([c]1)[C][C][N];119.0721:[c]1[c][c][c]c([c]1)[C][C][N];120.0813:[c]1[c][c][c]c([c]1)[C][C][N];124.0648:[c]([c])c([c])[C][C]N=[C][O];126.0433:[C]1([C])C([N][C]C(=N1)[O])=O;128.0504:[C]1([C][C](C(=[N])[O])[N][C]1)[O];130.0652:[C]1([C][C](C(=[N])[O])[N][C]1)[O];131.0498:[c]1[c][c][c]c([c]1)[C][C][C]=O;132.0807:[c]1[c][c][c]c([c]1)[C][C]N=[C];141.0691:[C]1([C][C]N([C]1)C([C][C])=O)[O];143.0857:[C]1([C][C](C(=N[C])[O])[N][C]1)[O];144.0821:[C]1([C][C](C(=N[C])[O])[N][C]1)[O];146.0601:[c]1[c][c][c]c([c]1)[C][C]N=[C][O];148.0769:[c]1[c][c][c]c([c]1)[C][C]N=[C][O];151.0518:[C]1[C][C]2C(=N[C]C(N2[C]1)=O)[O];152.0592:[C]1[C][C]2C(=N[C]C(N2[C]1)=O)[O];153.0674:[C]1[C][C]2C(=N[C]C(N2[C]1)=O)[O];158.0963:[C]1([C][C](C(=N[C][C])[O])[N][C]1)[O];162.0913:[c]1[c][c][c]c([c]1)[C][C]([C])N=[C][O];168.0814:[C]1[C][C]2C(=N[C]([C])C(N2[C]1)=O)[O];169.0614:[C]1([C][C]2C(=N[C]C(N2[C]1)=O)[O])[O];170.0692:[C]1([C][C]2C(=N[C]C(N2[C]1)=O)[O])[O];170.0966:[C]1([C][C]2C(=N[C]([C])[C]N2[C]1)[O])[O];197.1078:[c]([c])[C][C]C(N1[C][C]([C][C]1[C][O])[O])=O;215.1185:[c]1[c][c][c]c([c]1)[C][C]N=C([C]2[C][C][C][N]2)[O];216.1219:[c]1[c][c][c]c([c]1)[C][C]N=C([C]2[C][C][C][N]2)[O];217.1237:[c]1[c][c][c]c([c]1)[C][C]2[C]N([C])[C]([C])C(=N2)[O];233.1291:[c]1[c][c][c]c([c]1)[C][C]N=C([C]2[C][C]([C][N]2)[O])[O];234.1356:[c]1[c][c][c]c([c]1)[C][C]N=C([C]2[C][C]([C][N]2)[O])[O];243.1129:[c]1[c][c][c]c([c]1)[C][C]2C(N3[C][C][C][C]3C(=N2)[O])=O 260.116092372 CNP0228223 C14H16N2O3 68.05:[C4H4N+H]+H+;69.056:[C4H4N+2H]+H+;71.0369:[C3H4NO]+H+;86.0603:[C4H7NO]+H+;87.0644:[C4H7NO+H]+H+;91.0552:[C7H7]+;93.0698:[C7H7+H]+H+;96.0455:[C5H5NO]+H+;98.0491:[C5H5NO+2H]+H+;103.0547:[C8H8-H]+;104.0588:[C8H8]+;105.0712:[C8H8]+H+;114.0557:[C5H7NO2]+H+;115.0544:[C5H7NO2+H]+H+;117.0571:[C8H8N-H]+;117.0724:[C9H8]+H+;118.0654:[C8H8N]+;119.0721:[C8H8N]+H+;120.0813:[C8H8N+H]+H+;124.0648:[C7H7NO+2H]+H+;126.0433:[C5H5N2O2]+H+;128.0504:[C5H8N2O2]+;130.0652:[C5H8N2O2+H]+H+;131.0498:[C9H8O-H]+;132.0807:[C9H7N+2H]+H+;141.0691:[C7H10NO2]+H+;143.0857:[C6H9N2O2+H]+H+;144.0821:[C6H9N2O2+2H]+H+;146.0601:[C9H9NO-H]+;148.0769:[C9H9NO]+H+;151.0518:[C7H7N2O2]+;152.0592:[C7H7N2O2]+H+;153.0674:[C7H7N2O2+H]+H+;158.0963:[C7H11N2O2+2H]+H+;162.0913:[C10H9NO+2H]+H+;168.0814:[C8H9N2O2+2H]+H+;169.0614:[C7H9N2O3]+;170.0692:[C7H9N2O3]+H+;170.0966:[C8H11N2O2+2H]+H+;197.1078:[C10H12NO3+2H]+H+;215.1185:[C13H13N2O+H]+H+;216.1219:[C13H13N2O+2H]+H+;217.1237:[C13H14N2O+2H]+H+;233.1291:[C13H16N2O2]+H+;234.1356:[C13H16N2O2+H]+H+;243.1129:[C14H14N2O2]+H+ UHFFFAOYSA PYQJYHACQOBZLF 362.812744686401 68.05_91.6;69.056_6.4;71.0369_4.9;86.0603_309.2;87.0644_21.4;91.0552_51.1;93.0698_19.0;96.0455_6.7;98.0491_9.4;103.0547_154.6;104.0588_17.8;105.0712_9.0;114.0557_19.0;115.0544_5.9;117.0571_5.0;117.0724_5.2;118.0654_5.0;119.0721_8.4;120.0813_999.0;124.0648_5.8;126.0433_5.8;128.0504_5.1;130.0652_6.5;131.0498_5.8;132.0807_6.4;141.0691_5.1;143.0857_6.9;144.0821_5.4;146.0601_17.8;148.0769_17.8;151.0518_6.7;152.0592_10.3;153.0674_8.0;158.0963_25.0;162.0913_5.0;168.0814_9.2;169.0614_15.5;170.0692_82.1;170.0966_57.1;197.1078_13.1;215.1185_273.5;216.1219_58.3;217.1237_6.9;233.1291_104.7;234.1356_7.7;243.1129_29.7 46 55 376 376_CNP0228223 1.0 0.8696780518373697 InChI=1S/C14H16N2O3/c17-13(5-6-14(18)19)15-8-7-10-9-16-12-4-2-1-3-11(10)12/h1-4,9,16H,5-8H2,(H,15,17)(H,18,19) 1530.0;1530.0;1630.0;653.0;696.0;796.0;1773.0;896.0;696.0;1248.0;1224.0;1937.0;1773.0;808.0;908.0;348.0;1291.0;448.0;1529.0;1629.0;1729.0;1573.0;708.0;1631.0;348.0;348.0;448.0;1784.0;2167.0;305.0;1585.0;1585.0;1685.0;1773.0;1685.0;1225.0;1225.0;2068.0;708.0;808.0;348.0;448.0;2067.0;2167.0;360.0 2 68.05:[C][C][c][c][n];69.056:[C][C][c][c][n];70.0655:[C][C][c][c][n];71.0369:[C][C]C(=[N])[O];86.0603:[C]([C])N=C([C])[O];87.0644:[C]([C])N=C([C])[O];91.0552:[c]1[c][c]c([c])[c][c]1;96.0455:[C][C]C(=N[C][C])[O];98.0491:[C][C]C(=N[C][C])[O];103.0547:[C]([C]C(=[N])[O])[C][O];104.0588:[c]1[c][c][c]c([c]1)n[c];105.0457:[C]([C]c1[c]n[c][c]1)[N];105.0712:[c]1[c][c]c([c][C])[c][c]1;114.0557:[C]([C][C]=N[C])C(=O)[O];115.0544:[C]([C][C]=N[C])C(=O)[O];117.0571:[c]1[c][c]c2[c][c]nc2[c]1;117.0724:[C]([C]C(=N[C])[O])[C][O];118.0654:[c]1[c][c]c2[c][c]nc2[c]1;119.0721:[c]([c])c1[c]c([C][C])[c]n1;120.0813:[c]([c])c1[c]c([C][C])[c]n1;121.0846:[c]([c])c1[c]c([C][C])[c]n1;124.0648:[C][C]C(=N[C][C][c][c])[O];126.0433:[C]([C][C]=N[C][C])C(=O)[O];128.0504:[c]1[c][c]c(c([C][C])[c])[c][c]1;130.0652:[c]1[c][c]c2c([C])[c]nc2[c]1;131.0498:[C]([C]C(=N[C])[O])C(=O)[O];132.0807:[c]1[c][c]c2c([C])[c]nc2[c]1;141.0691:[C]([C][C]=N[C][C][c])C(=O)[O];143.0857:[C]([C]C(=N[C][C][c])[O])[C][O];144.0821:[c]1[c][c]c2c([C][C])[c]nc2[c]1;151.0518:[C]([C][C]=N[C][C][c][c])C(=O)[O];152.0592:[C]([C][C]=N[C][C][c][c])C(=O)[O];153.0674:[C]([C][C]=N[C][C][c][c])C(=O)[O];162.0913:[c]1[c][c]c([c][C][C]N=[C][O])[c][c]1;168.0814:[C]([C][C]=N[C][C][c][c][n])C(=O)[O];169.0614:[C]([C]C(=N[C][C][c][c])[O])C(=O)[O];170.0692:[C]([C]C(=N[C][C][c][c])[O])C(=O)[O];170.0966:[C]([C]C(=N[C][C][c][c][n])[O])[C][O];197.1078:[c]1[c][c]c2c([C][C]N=[C][C][C])[c]nc2[c]1;198.1141:[c]1[c][c]c2c([C][C]N=[C][C][C])[c]nc2[c]1;215.1185:[c]1[c][c]c2c([C][C]N=C([C][C])[O])[c]nc2[c]1;216.1219:[c]1[c][c]c2c([C][C]N=C([C][C])[O])[c]nc2[c]1;233.1291:[c]([c])c1c([c])c([C][C]N=C([C][C][C][O])[O])[c]n1;234.1356:[c]([c])c1c([c])c([C][C]N=C([C][C][C][O])[O])[c]n1;243.1129:[c]1[c][c]c2c([C][C]N=[C][C][C]C(=O)[O])[c]nc2[c]1 260.116092372 CNP0314489 C14H16N2O3 68.05:[C4H6N]+;69.056:[C4H6N]+H+;70.0655:[C4H6N+H]+H+;71.0369:[C3H5NO]+;86.0603:[C4H7NO]+H+;87.0644:[C4H7NO+H]+H+;91.0552:[C7H4+2H]+H+;96.0455:[C5H8NO-2H]+;98.0491:[C5H8NO]+;103.0547:[C4H6NO2+2H]+H+;104.0588:[C7H6N]+;105.0457:[C6H6N2-H]+;105.0712:[C8H6+2H]+H+;114.0557:[C5H6NO2+H]+H+;115.0544:[C5H6NO2+2H]+H+;117.0571:[C8H6N]+H+;117.0724:[C5H8NO2+2H]+H+;118.0654:[C8H6N+H]+H+;119.0721:[C8H8N]+H+;120.0813:[C8H8N+H]+H+;121.0846:[C8H8N+2H]+H+;124.0648:[C7H9NO]+H+;126.0433:[C6H8NO2]+;128.0504:[C10H9-H]+;130.0652:[C9H8N]+;131.0498:[C5H8NO3]+H+;132.0807:[C9H8N+H]+H+;141.0691:[C7H8NO2+2H]+H+;143.0857:[C7H10NO2+2H]+H+;144.0821:[C10H10N]+;151.0518:[C8H9NO2]+;152.0592:[C8H9NO2]+H+;153.0674:[C8H9NO2+H]+H+;162.0913:[C10H9NO+2H]+H+;168.0814:[C8H10N2O2+H]+H+;169.0614:[C8H11NO3]+;170.0692:[C8H11NO3]+H+;170.0966:[C8H12N2O2+H]+H+;197.1078:[C13H12N2]+H+;198.1141:[C13H12N2+H]+H+;215.1185:[C13H14N2O]+H+;216.1219:[C13H14N2O+H]+H+;233.1291:[C13H15N2O2+H]+H+;234.1356:[C13H15N2O2+2H]+H+;243.1129:[C14H14N2O2]+H+ UHFFFAOYSA FMXUSNAWMLGDCZ 346.23391469735424 68.05_91.6;69.056_6.4;70.0655_13.1;71.0369_4.9;86.0603_309.2;87.0644_21.4;91.0552_51.1;96.0455_6.7;98.0491_9.4;103.0547_154.6;104.0588_17.8;105.0457_5.4;105.0712_9.0;114.0557_19.0;115.0544_5.9;117.0571_5.0;117.0724_5.2;118.0654_5.0;119.0721_8.4;120.0813_999.0;121.0846_77.3;124.0648_5.8;126.0433_5.8;128.0504_5.1;130.0652_6.5;131.0498_5.8;132.0807_6.4;141.0691_5.1;143.0857_6.9;144.0821_5.4;151.0518_6.7;152.0592_10.3;153.0674_8.0;162.0913_5.0;168.0814_9.2;169.0614_15.5;170.0692_82.1;170.0966_57.1;197.1078_13.1;198.1141_5.4;215.1185_273.5;216.1219_58.3;233.1291_104.7;234.1356_7.7;243.1129_29.7 45 55 376 376_CNP0314489 0.8303642094704436 0.8619953107335724 InChI=1S/C14H16N2O3/c1-15-11-7-16(8-12(11)19-9-13(15)17)14(18)10-5-3-2-4-6-10/h2-6,11-12H,7-9H2,1H3 970.0;970.0;1070.0;665.0;1070.0;1170.0;1148.0;1013.0;1070.0;958.0;1353.0;696.0;796.0;1396.0;1396.0;1496.0;1596.0;1113.0;753.0;1539.0;1439.0;610.0;710.0;1158.0;796.0;696.0;1256.0;1156.0;1056.0;1201.0;1608.0;1713.0;1068.0;653.0;753.0;1268.0;1408.0;1508.0;1451.0;1396.0;1396.0;653.0;753.0;820.0 2 68.05:[C]1[C][N][C][C]1;69.056:[C]1[C][N][C][C]1;70.0655:[C]1[C][N][C][C]1;71.0369:C([C])([N][C])=O;86.0603:[C]1[C][N][C][C]1[O];87.0644:[C]1[C][N][C][C]1[O];91.0552:[c]1[c][c][c]c([c]1)[C];96.0455:[C]1[C]N([C][C]1)[C]=O;96.0686:[C]1([C][N][C][C]1)[N][C];98.0491:[C]1[C][N][C][C]1O[C];104.0588:[c]1[c][c][c]c([c]1)[C][N];114.0557:[C]1[C]N([C])C([C]O1)=O;115.0544:[C]1[C]N([C])C([C]O1)=O;117.0571:[c]1[c][c][c]c([c]1)[C][N][C];118.0654:[c]1[c][c][c]c([c]1)[C][N][C];119.0721:[c]1[c][c][c]c([c]1)[C][N][C];120.0813:[c]1[c][c][c]c([c]1)[C][N][C];124.0648:[C]1([C]N([C][C]1)[C]=O)[N][C];126.0433:[C]1([C])[C]N([C])C([C]O1)=O;130.0652:[c]1[c][c][c]c([c]1)[C]N([C])[C];132.0807:[c]1[c][c][c]c([c]1)[C]N([C])[C];141.0691:[C]1([C])[C]([C])O[C]C(N1[C])=O;143.0857:[C]1([C])[C]([C])O[C]C(N1[C])=O;144.0821:[C]1([C][N])[C]N([C])C([C]O1)=O;146.0601:[c]1[c][c][c]c([c]1)C(N([C])[C])=O;148.0769:[c]1[c][c][c]c([c]1)C(N([C])[C])=O;151.0518:[C]1([C]N([C][C]1)[C]=O)N([C])[C]=O;152.0592:[C]1([C]N([C][C]1)[C]=O)N([C])[C]=O;153.0674:[C]1([C]N([C][C]1)[C]=O)N([C])[C]=O;158.0963:[C]1([C]N([C][C]1O[C])[C]=O)[N][C];160.1136:[c]1[c][c][c]c([c]1)[C]N2[C][C][C][C]2;162.0913:[c]([c])[c]c([c][c])C(N([C][C])[C])=O;168.0814:[C]1([C]N([C][C]1)[C]=O)N([C])C([C])=O;169.0614:[C]12[C]N([C][C]1O[C]C([N]2)=O)[C]=O;170.0692:[C]12[C]N([C][C]1O[C]C([N]2)=O)[C]=O;170.0966:[C]1([C]N([C][C]1)[C]=O)N([C])C([C])=O;187.1235:[c]1[c][c][c]c([c]1)[C]N2[C][C]([C][C]2)[N][C];188.1267:[c]1[c][c][c]c([c]1)[C]N2[C][C]([C][C]2)[N][C];215.1185:[c]1[c][c][c]c([c]1)C(N2[C][C]([C][C]2)N([C])[C])=O;216.1219:[c]1[c][c][c]c([c]1)[C]N2[C][C]([C]([C]2)O[C])[N][C];217.1237:[c]1[c][c][c]c([c]1)[C]N2[C][C]([C]([C]2)O[C])[N][C];233.1291:[c]1[c][c][c]c([c]1)C(N2[C][C]([C]([C]2)O[C])[N][C])=O;234.1356:[c]1[c][c][c]c([c]1)C(N2[C][C]([C]([C]2)O[C])[N][C])=O;243.1129:[c]1[c][c][c]c([c]1)C(N2[C][C]([C][C]2)N([C])C([C])=O)=O 260.116092372 CNP0004170 C14H16N2O3 68.05:[C4H6N]+;69.056:[C4H6N]+H+;70.0655:[C4H6N+H]+H+;71.0369:[C3H5NO]+;86.0603:[C4H6NO+H]+H+;87.0644:[C4H6NO+2H]+H+;91.0552:[C7H5+H]+H+;96.0455:[C5H6NO]+;96.0686:[C5H9N2-H]+;98.0491:[C5H8NO]+;104.0588:[C7H5N]+H+;114.0557:[C5H7NO2]+H+;115.0544:[C5H7NO2+H]+H+;117.0571:[C8H7N]+;118.0654:[C8H7N]+H+;119.0721:[C8H7N+H]+H+;120.0813:[C8H7N+2H]+H+;124.0648:[C6H9N2O-H]+;126.0433:[C6H9NO2-H]+;130.0652:[C9H9N-H]+;132.0807:[C9H9N]+H+;141.0691:[C7H11NO2]+;143.0857:[C7H11NO2+H]+H+;144.0821:[C6H9N2O2+2H]+H+;146.0601:[C9H9NO-H]+;148.0769:[C9H9NO]+H+;151.0518:[C7H9N2O2-2H]+;152.0592:[C7H9N2O2-H]+;153.0674:[C7H9N2O2]+;158.0963:[C7H11N2O2+2H]+H+;160.1136:[C11H11N+2H]+H+;162.0913:[C10H10NO+H]+H+;168.0814:[C8H11N2O2]+H+;169.0614:[C7H8N2O3]+H+;170.0692:[C7H8N2O3+H]+H+;170.0966:[C8H11N2O2+2H]+H+;187.1235:[C12H14N2]+H+;188.1267:[C12H14N2+H]+H+;215.1185:[C13H14N2O]+H+;216.1219:[C13H16N2O]+;217.1237:[C13H16N2O]+H+;233.1291:[C13H16N2O2]+H+;234.1356:[C13H16N2O2+H]+H+;243.1129:[C14H16N2O2-H]+ UHFFFAOYSA RIQQZEDGZCWTSP 343.1752822271497 68.05_91.6;69.056_6.4;70.0655_13.1;71.0369_4.9;86.0603_309.2;87.0644_21.4;91.0552_51.1;96.0455_6.7;96.0686_6.7;98.0491_9.4;104.0588_17.8;114.0557_19.0;115.0544_5.9;117.0571_5.0;118.0654_5.0;119.0721_8.4;120.0813_999.0;124.0648_5.8;126.0433_5.8;130.0652_6.5;132.0807_6.4;141.0691_5.1;143.0857_6.9;144.0821_5.4;146.0601_17.8;148.0769_17.8;151.0518_6.7;152.0592_10.3;153.0674_8.0;158.0963_25.0;160.1136_29.7;162.0913_5.0;168.0814_9.2;169.0614_15.5;170.0692_82.1;170.0966_57.1;187.1235_249.8;188.1267_27.4;215.1185_273.5;216.1219_58.3;217.1237_6.9;233.1291_104.7;234.1356_7.7;243.1129_29.7 44 55 376 376_CNP0004170 0.7969774066210383 0.8510911554183379 InChI=1S/C14H16N2O3/c17-13(15-8-3-6-14(18)19)10-16-9-7-11-4-1-2-5-12(11)16/h1-2,4-5,7,9H,3,6,8,10H2,(H,15,17)(H,18,19) 653.0;653.0;753.0;1325.0;753.0;713.0;1326.0;808.0;908.0;305.0;1291.0;405.0;1672.0;1772.0;1673.0;665.0;348.0;348.0;448.0;973.0;1786.0;2069.0;1837.0;1937.0;1785.0;1685.0;1585.0;2168.0;1685.0;2549.0;1325.0;2068.0;708.0;808.0;348.0;448.0;2067.0;2167.0;360.0 2 71.0369:C([C])(=N[C])[O];86.0603:[C]([C])N=C([C])[O];87.0644:[C]([C])N=C([C])[O];91.0552:[c]1[c][c]c([c])[c][c]1;98.0491:[C][C][C]N=C([C])[O];103.0547:[C]([C][C][N])C(=O)[O];104.0588:[c]1[c][c]c([c][c])[c][c]1;114.0557:[C]([C][C]N=[C])C(=O)[O];115.0544:[C]([C][C]N=[C])C(=O)[O];117.0571:[c]1[c][c]c2[c][c]nc2[c]1;117.0724:[C]([C][C]N=[C][O])[C][O];118.0654:[c]1[c][c]c2[c][c]nc2[c]1;119.0721:[c]([c])c1c([c])[c][c]n1[C];120.0813:[c]([c])c1c([c])[c][c]n1[C];124.0648:[C]([C])N=C([C]n[c][c])[O];126.0433:[C]([C][C]N=[C][C])C(=O)[O];130.0652:[c]1[c][c]c2[c][c]n([C])c2[c]1;131.0498:[C]([C][C]N=[C][O])C(=O)[O];132.0807:[c]1[c][c]c2[c][c]n([C])c2[c]1;141.0691:[c]1[c][c]c2[c][c]n([C][C])c2[c]1;143.0857:[C]([C][C]N=[C][C][n])C(=O)[O];144.0821:[C]([C][C]N=C([C][n])[O])[C][O];146.0601:[c]([c])c1c([c])[c][c]n1[C][C][O];148.0769:[c]([c])c1c([c])[c][c]n1[C][C][O];151.0518:[C]([C][C]N=[C][C]n[c])C(=O)[O];152.0592:[C]([C][C]N=[C][C]n[c])C(=O)[O];153.0674:[C]([C][C]N=[C][C]n[c])C(=O)[O];158.0963:[C]([C][C]N=C([C]n[c])[O])[C][O];168.0814:[C]([C][C]N=[C][C]n[c][c])C(=O)[O];169.0614:[C]([C][C]N=C([C]n[c])[O])C(=O)[O];170.0692:[C]([C][C]N=C([C]n[c])[O])C(=O)[O];170.0966:[C]([C][C]N=C([C]n[c][c])[O])[C][O];197.1078:[c]1[c][c]c2[c][c]n([C][C]=N[C][C][C])c2[c]1;198.1141:[c]1[c][c]c2[c][c]n([C][C]=N[C][C][C])c2[c]1;215.1185:[c]1[c][c]c2[c][c]n([C]C(=N[C][C][C])[O])c2[c]1;216.1219:[c]1[c][c]c2[c][c]n([C]C(=N[C][C][C])[O])c2[c]1;233.1291:[c]([c])c1c([c])[c][c]n1[C]C(=N[C][C][C][C][O])[O];234.1356:[c]([c])c1c([c])[c][c]n1[C]C(=N[C][C][C][C][O])[O];243.1129:[c]1[c][c]c2[c][c]n([C][C]=N[C][C][C]C(=O)[O])c2[c]1 260.116092372 CNP0396898 C14H16N2O3 71.0369:[C3H5NO]+;86.0603:[C4H7NO]+H+;87.0644:[C4H7NO+H]+H+;91.0552:[C7H5+H]+H+;98.0491:[C5H9NO-H]+;103.0547:[C4H7NO2+H]+H+;104.0588:[C8H6+H]+H+;114.0557:[C5H6NO2+H]+H+;115.0544:[C5H6NO2+2H]+H+;117.0571:[C8H6N]+H+;117.0724:[C5H8NO2+2H]+H+;118.0654:[C8H6N+H]+H+;119.0721:[C8H7N+H]+H+;120.0813:[C8H7N+2H]+H+;124.0648:[C6H9N2O-H]+;126.0433:[C6H8NO2]+;130.0652:[C9H8N]+;131.0498:[C5H8NO3]+H+;132.0807:[C9H8N+H]+H+;141.0691:[C10H6N]+H+;143.0857:[C6H8N2O2+2H]+H+;144.0821:[C6H10N2O2+H]+H+;146.0601:[C9H8NO]+;148.0769:[C9H8NO+H]+H+;151.0518:[C7H9N2O2-2H]+;152.0592:[C7H9N2O2-H]+;153.0674:[C7H9N2O2]+;158.0963:[C7H11N2O2+2H]+H+;168.0814:[C8H10N2O2+H]+H+;169.0614:[C7H10N2O3-H]+;170.0692:[C7H11N2O3-H]+;170.0966:[C8H12N2O2+H]+H+;197.1078:[C13H12N2]+H+;198.1141:[C13H12N2+H]+H+;215.1185:[C13H14N2O]+H+;216.1219:[C13H14N2O+H]+H+;233.1291:[C13H15N2O2+H]+H+;234.1356:[C13H15N2O2+2H]+H+;243.1129:[C14H14N2O2]+H+ UHFFFAOYSA UZJHKVVBDHHAQP 338.83414889248024 71.0369_4.9;86.0603_309.2;87.0644_21.4;91.0552_51.1;98.0491_9.4;103.0547_154.6;104.0588_17.8;114.0557_19.0;115.0544_5.9;117.0571_5.0;117.0724_5.2;118.0654_5.0;119.0721_8.4;120.0813_999.0;124.0648_5.8;126.0433_5.8;130.0652_6.5;131.0498_5.8;132.0807_6.4;141.0691_5.1;143.0857_6.9;144.0821_5.4;146.0601_17.8;148.0769_17.8;151.0518_6.7;152.0592_10.3;153.0674_8.0;158.0963_25.0;168.0814_9.2;169.0614_15.5;170.0692_82.1;170.0966_57.1;197.1078_13.1;198.1141_5.4;215.1185_273.5;216.1219_58.3;233.1291_104.7;234.1356_7.7;243.1129_29.7 39 55 376 376_CNP0396898 0.7875457771006519 0.8389726139715866 InChI=1S/C14H16N2O3/c1-10(2)9-16-12-6-4-3-5-11(12)13(18)15(7-8-17)14(16)19/h3-6,17H,1,7-9H2,2H3 710.0;610.0;610.0;1070.0;1422.0;1553.0;710.0;610.0;1015.0;1001.0;2034.0;958.0;1058.0;1058.0;1158.0;1877.0;1877.0;1977.0;1058.0;1934.0;1201.0;1001.0;1058.0;1101.0;958.0;1058.0;753.0;970.0;1170.0;1201.0;1101.0;1001.0;710.0;1553.0;1422.0;1113.0;1001.0;1001.0;1496.0;970.0;1070.0;1170.0;610.0;710.0;360.0 2 68.05:C(=[C])([C])[C][n];69.056:C(=[C])([C])[C][n];70.0655:C(=[C])([C])[C][n];71.0369:[C][C]nc=O;86.0603:[C]([C])[C]nc=O;91.0552:[c]1[c][c]c([c][c]1)[c];96.0455:C(=[C])([C])[C]nc=O;98.0491:C(=[C])([C])[C]nc=O;103.0547:[C]([C]nc([n])=O)[O];104.0588:[c]1[c][c][c]c([c]1)n[C];114.0557:[C]([C]nc([c][c])=O)[O];115.0544:[C]([C]nc(n[C])=O)[O];117.0571:[C]([C]nc(n[C])=O)[O];117.0724:[C]([C]nc(n[C])=O)[O];118.0654:[C]([C]nc(n[C])=O)[O];119.0721:[c]([c])c([c])n[C]C(=[C])[C];120.0813:[c]([c])c([c])n[C]C(=[C])[C];121.0846:[c]([c])c([c])n[C]C(=[C])[C];124.0648:C(=[C])([C])[C]nc(n[C])=O;126.0433:[C]([C]nc(c([c])[c])=O)[O];128.0504:[c]1[c][c][c]c([c]1)n[C][C]=[C];130.0652:[c]1[c][c][c]c([c]1)n[C][C]=[C];131.0498:[C]([C]n(c=O)c([n])=O)[O];132.0807:[c]1[c][c][c]c([c]1)n[C][C]=[C];141.0691:[C]([C]nc(n[C][C]=[C])=O)[O];143.0857:[C]([C]nc(n[C][C]=[C])=O)[O];144.0821:[c]1[c][c][c]c([c]1)n[C]C(=[C])[C];146.0601:[c]1[c][c]c([c][c]1)c(n[C][C])=O;148.0769:[c]1[c][c]c([c][c]1)c(n[C][C])=O;151.0518:C(=[C])([C])[C]nc(n([C])c=O)=O;152.0592:C(=[C])([C])[C]nc(n([C])c=O)=O;153.0674:C(=[C])([C])[C]nc(n([C])c=O)=O;158.0963:[C]([C]nc(n[C]C(=[C])[C])=O)[O];160.1136:[c]1[c][c]c(c([c]1)n[C]C(=[C])[C])[c];162.0913:[c]1[c][c]c(c([c]1)n[C][C][C])c=O;168.0814:[C][C]n(c=O)c(n[C]C(=[C])[C])=O;169.0614:[C]([C]n(c=O)c(n[C][C]=[C])=O)[O];170.0692:[C]([C]n(c=O)c(n[C][C]=[C])=O)[O];170.0966:[C]([C]n([c])c(n[C]C(=[C])[C])=O)[O];215.1185:[c]1[c][c]c(c([c]1)n[C]C(=[C])[C])c(n[C][C])=O;216.1219:[c]1[c][c]c(c([c]1)n[C]C(=[C])[C])c(n[C][C])=O;217.1237:[c]1[c][c]c(c([c]1)n[C]C(=[C])[C])c(n[C][C])=O;233.1291:[c]1[c][c]c(c([c]1)n[C]C(=[C])[C])c(n[C][C][O])=O;234.1356:[c]1[c][c]c(c([c]1)n[C]C(=[C])[C])c(n[C][C][O])=O;243.1129:[c]1[c][c]c2c([c]1)n([C]C(=[C])[C])c(n([C][C])c2=O)=O 260.116092372 CNP0207915 C14H16N2O3 68.05:[C4H7N-H]+;69.056:[C4H7N]+;70.0655:[C4H7N]+H+;71.0369:[C3H3NO+H]+H+;86.0603:[C4H5NO+2H]+H+;91.0552:[C7H4+2H]+H+;96.0455:[C5H7NO-H]+;98.0491:[C5H7NO]+H+;103.0547:[C3H5N2O2+H]+H+;104.0588:[C7H6N]+;114.0557:[C5H5NO2+2H]+H+;115.0544:[C4H7N2O2]+;117.0571:[C4H7N2O2+H]+H+;117.0724:[C4H7N2O2+H]+H+;118.0654:[C4H7N2O2+2H]+H+;119.0721:[C8H9N]+;120.0813:[C8H9N]+H+;121.0846:[C8H9N+H]+H+;124.0648:[C6H9N2O-H]+;126.0433:[C6H6NO2+H]+H+;128.0504:[C9H8N-2H]+;130.0652:[C9H8N]+;131.0498:[C4H5N2O3+H]+H+;132.0807:[C9H8N+H]+H+;141.0691:[C6H9N2O2]+;143.0857:[C6H9N2O2+H]+H+;144.0821:[C10H11N-H]+;146.0601:[C9H7NO]+H+;148.0769:[C9H7NO+2H]+H+;151.0518:[C7H9N2O2-2H]+;152.0592:[C7H9N2O2-H]+;153.0674:[C7H9N2O2]+;158.0963:[C7H12N2O2+H]+H+;160.1136:[C11H11N+2H]+H+;162.0913:[C10H9NO+2H]+H+;168.0814:[C8H10N2O2+H]+H+;169.0614:[C7H9N2O3]+;170.0692:[C7H9N2O3]+H+;170.0966:[C8H12N2O2+H]+H+;215.1185:[C13H14N2O]+H+;216.1219:[C13H14N2O+H]+H+;217.1237:[C13H14N2O+2H]+H+;233.1291:[C13H16N2O2]+H+;234.1356:[C13H16N2O2+H]+H+;243.1129:[C14H14N2O2]+H+ UHFFFAOYSA IOQVDNZHHNZPMB 334.009547378545 68.05_91.6;69.056_6.4;70.0655_13.1;71.0369_4.9;86.0603_309.2;91.0552_51.1;96.0455_6.7;98.0491_9.4;103.0547_154.6;104.0588_17.8;114.0557_19.0;115.0544_5.9;117.0571_5.0;117.0724_5.2;118.0654_5.0;119.0721_8.4;120.0813_999.0;121.0846_77.3;124.0648_5.8;126.0433_5.8;128.0504_5.1;130.0652_6.5;131.0498_5.8;132.0807_6.4;141.0691_5.1;143.0857_6.9;144.0821_5.4;146.0601_17.8;148.0769_17.8;151.0518_6.7;152.0592_10.3;153.0674_8.0;158.0963_25.0;160.1136_29.7;162.0913_5.0;168.0814_9.2;169.0614_15.5;170.0692_82.1;170.0966_57.1;215.1185_273.5;216.1219_58.3;217.1237_6.9;233.1291_104.7;234.1356_7.7;243.1129_29.7 45 55 376 376_CNP0207915 0.7740939703318058 0.835586685379527 InChI=1S/C14H16N2O3/c1-9(17)11-4-3-5-12(6-11)15-13-7-14(19)16(8-13)10(2)18/h3-7,9,15,17H,8H2,1-2H3 1629.0;1729.0;653.0;1422.0;1584.0;1684.0;958.0;710.0;665.0;665.0;765.0;1060.0;765.0;665.0;665.0;765.0;865.0;853.0;405.0;1158.0;1001.0;1101.0;405.0;1056.0;1044.0;960.0;1224.0;1224.0;1324.0;1013.0;1213.0;696.0;1213.0;1113.0;1013.0;1113.0;1213.0;653.0;753.0;360.0 2 68.05:[c]([c])c([c])[N];69.056:[c]([c])c([c])[N];71.0369:C([C])([N][C])=O;86.0603:C([C])([N][C][C])=O;91.0552:[c]([c][c])c([c])[C][C];93.0698:[c]([c][c])c([c])[C][C];96.0455:C([C])([N][C][C]=[C])=O;98.0491:C1(=[C]C([N][C]1)=O)[N];103.0547:[c]1[c][c][c][c]c1[C][C];104.0588:[c]1[c][c][c][c]c1[C][C];105.0712:[c]1[c][c][c][c]c1[C][C];114.0557:C([C])(N([C])C([C])=O)=O;117.0571:[c]1[c][c]c([c]c1[C][C])[N];118.0654:[c]1[c][c]c([c]c1[C][C])[N];119.0721:[c]1[c][c]c([c]c1[C][C])[N];120.0813:[c]1[c][c]c([c]c1[C][C])[N];121.0846:[c]1[c][c]c([c]c1[C][C])[N];124.0648:[c]1[c][c]c([c]c1[C][O])[N];126.0433:C([C])(N1[C][C]=[C]C1=O)=O;128.0504:C([C])([N]C([C]=[C][N])=O)=O;130.0652:[c]1[c][c]c([c][c]1)[N]C(=[C])[C];132.0807:[c]1[c][c]c([c][c]1)[N]C(=[C])[C];141.0691:C([C])(N1[C]C(=[C]C1=O)[N])=O;144.0821:[c]1[c][c]c([c]c1[C][C])[N][C]=[C];146.0601:[c]1[c][c]c([c]c1[C][O])[N][C]=[C];148.0769:[c]1[c][c]c([c]c1[C]([C])[O])[N][C];151.0518:C([C])(N1[C]C(=[C]C1=O)[N][c])=O;152.0592:C([C])(N1[C]C(=[C]C1=O)[N][c])=O;153.0674:C([C])(N1[C]C(=[C]C1=O)[N][c])=O;158.0963:[c]1[c][c]c([c]c1[C][C])[N]C(=[C])[C];160.1136:[c]1[c][c]c([c]c1[C][C])[N]C(=[C])[C];162.0913:[c]1[c][c]c([c]c1[C]([C])[O])[N][C]=[C];169.0614:[c]1[c][c]c([c]c1[C][C])[N][C]=[C][C]=O;170.0692:[c]1[c][c]c([c]c1[C][C])[N][C]=[C][C]=O;215.1185:[c]1[c][c]c([c]c1[C][C])[N]C(=[C])[C][N]C([C])=O;216.1219:[c]1[c][c]c([c]c1[C][C])[N]C(=[C])[C][N]C([C])=O;217.1237:[c]1[c][c]c([c]c1[C][C])[N]C(=[C])[C][N]C([C])=O;233.1291:[c]1[c][c]c([c]c1[C]([C])[O])[N]C(=[C])[C][N]C([C])=O;234.1356:[c]1[c][c]c([c]c1[C]([C])[O])[N]C(=[C])[C][N]C([C])=O;243.1129:[c]1[c][c]c([c]c1[C][C])[N]C2=[C]C(N([C]2)C([C])=O)=O 260.116092372 CNP0230047 C14H16N2O3 68.05:[C4H4N+H]+H+;69.056:[C4H4N+2H]+H+;71.0369:[C3H5NO]+;86.0603:[C4H5NO+2H]+H+;91.0552:[C7H7]+;93.0698:[C7H7+H]+H+;96.0455:[C5H6NO]+;98.0491:[C4H4N2O+H]+H+;103.0547:[C8H7]+;104.0588:[C8H7]+H+;105.0712:[C8H7+H]+H+;114.0557:[C5H6NO2+H]+H+;117.0571:[C8H8N-H]+;118.0654:[C8H8N]+;119.0721:[C8H8N]+H+;120.0813:[C8H8N+H]+H+;121.0846:[C8H8N+2H]+H+;124.0648:[C7H7NO+2H]+H+;126.0433:[C6H6NO2+H]+H+;128.0504:[C5H5N2O2+2H]+H+;130.0652:[C9H8N]+;132.0807:[C9H8N+H]+H+;141.0691:[C6H7N2O2+H]+H+;144.0821:[C10H9N]+H+;146.0601:[C9H8NO]+;148.0769:[C9H10NO]+;151.0518:[C7H7N2O2]+;152.0592:[C7H7N2O2]+H+;153.0674:[C7H7N2O2+H]+H+;158.0963:[C11H11N]+H+;160.1136:[C11H11N+2H]+H+;162.0913:[C10H11NO]+H+;169.0614:[C11H9NO-2H]+;170.0692:[C11H9NO-H]+;215.1185:[C13H14N2O]+H+;216.1219:[C13H14N2O+H]+H+;217.1237:[C13H14N2O+2H]+H+;233.1291:[C13H16N2O2]+H+;234.1356:[C13H16N2O2+H]+H+;243.1129:[C14H14N2O2]+H+ UHFFFAOYSA IOOVCVVRAYMRPB 332.66155048608834 68.05_91.6;69.056_6.4;71.0369_4.9;86.0603_309.2;91.0552_51.1;93.0698_19.0;96.0455_6.7;98.0491_9.4;103.0547_154.6;104.0588_17.8;105.0712_9.0;114.0557_19.0;117.0571_5.0;118.0654_5.0;119.0721_8.4;120.0813_999.0;121.0846_77.3;124.0648_5.8;126.0433_5.8;128.0504_5.1;130.0652_6.5;132.0807_6.4;141.0691_5.1;144.0821_5.4;146.0601_17.8;148.0769_17.8;151.0518_6.7;152.0592_10.3;153.0674_8.0;158.0963_25.0;160.1136_29.7;162.0913_5.0;169.0614_15.5;170.0692_82.1;215.1185_273.5;216.1219_58.3;217.1237_6.9;233.1291_104.7;234.1356_7.7;243.1129_29.7 40 55 376 376_CNP0230047 0.7793294452693664 0.8216855980252377 InChI=1S/C14H16N2O3/c1-18-11-2-3-13-12(8-11)10(9-15-13)4-5-16-6-7-19-14(16)17/h2-3,8-9,15H,4-7H2,1H3 1213.0;1113.0;1013.0;1013.0;1013.0;1013.0;1268.0;1068.0;1201.0;1572.0;1934.0;348.0;348.0;908.0;1529.0;1529.0;1629.0;1729.0;1945.0;908.0;708.0;808.0;1574.0;1529.0;765.0;765.0;348.0;448.0;1889.0;1989.0;1325.0;448.0;2284.0;1225.0;765.0;665.0;665.0;665.0;765.0;820.0 2 68.05:[C]([C])[N][C][C];69.056:[C]([C])[N][C][C];70.0655:[C]([C])[N][C][C];71.0369:[C]([C])[N][C]=O;86.0603:[C]([C])[N][C][C][O];87.0644:[C]([C])[N][C][C][O];96.0455:[C]([C])N([C][C])[C]=O;98.0491:[C]([C])N([C][C])[C]=O;103.0547:[C]([C])[N]C(=O)O[C];104.0588:[c]([c])c1[c]c([C])[c]n1;105.0457:[C]([C]c1[c]n[c][c]1)[N];114.0557:[C]([C])N1[C][C]OC1=O;115.0544:[C]([C])N1[C][C]OC1=O;117.0571:[c]1[c][c][c]c2[c][c]nc12;118.0654:[C][C]c1[c]nc([c])c1[c];119.0721:[C][C]c1[c]nc([c])c1[c];120.0813:[C][C]c1[c]nc([c])c1[c];121.0846:[C][C]c1[c]nc([c])c1[c];124.0648:[C]([C][c][c])N([C][C])[C]=O;126.0433:[c]1[c][c][c]c2c([C])[c]nc12;128.0504:[c]1[c][c][c]c2c([C])[c]nc12;130.0652:[c]1[c][c][c]c2c([C])[c]nc12;131.0498:[c]1[c]c([c]c([c][c])[c]1)O[C];132.0807:[c]([c])c1c([c])c([C][C])[c]n1;141.0691:[c]1[c][c][c]c2c([C][C])[c]nc12;144.0821:[c]1[c][c][c]c2c([C][C])[c]nc12;146.0601:[c]1[c]c([c]c2[c][c]nc12)O[C];148.0769:[c]1[c]c([c]c2[c][c]nc12)O[C];151.0518:[C]([C]c1[c]n[c][c]1)[N]C(=O)[O];152.0592:[C]([C]c1[c]n[c][c]1)[N]C(=O)[O];153.0674:[C]([C][c][c][n])N1[C][C]OC1=O;162.0913:[c]1[c]c([c]c2c([C])[c]nc12)O[C];168.0814:[C]([C][c][c]n[c])N([C])C(=O)O[C];187.1235:[c]1[c][c][c]c2c([C][C][N][C][C])[c]nc12;215.1185:[c]1[c]c([c]c2c([C][C][N][C][C])[c]nc12)O[C];216.1219:[c]1[c]c([c]c2c([C][C][N][C][C])[c]nc12)O[C];217.1237:[c]1[c]c([c]c2c([C][C][N][C][C])[c]nc12)O[C];233.1291:[c]1[c]c([c]c2c([C][C][N][C][C][O])[c]nc12)O[C];234.1356:[c]1[c]c([c]c2c([C][C][N][C][C][O])[c]nc12)O[C];243.1129:[c]1[c]c([c]c2c([C][C]N([C][C])[C]=O)[c]nc12)O[C] 260.116092372 CNP0363395 C14H16N2O3 68.05:[C4H8N-2H]+;69.056:[C4H8N-H]+;70.0655:[C4H8N]+;71.0369:[C3H4NO]+H+;86.0603:[C4H8NO]+;87.0644:[C4H8NO]+H+;96.0455:[C5H8NO-2H]+;98.0491:[C5H8NO]+;103.0547:[C4H6NO2+2H]+H+;104.0588:[C7H6N]+;105.0457:[C6H6N2-H]+;114.0557:[C5H8NO2]+;115.0544:[C5H8NO2]+H+;117.0571:[C8H4N+2H]+H+;118.0654:[C8H8N]+;119.0721:[C8H8N]+H+;120.0813:[C8H8N+H]+H+;121.0846:[C8H8N+2H]+H+;124.0648:[C7H9NO]+H+;126.0433:[C9H6N-2H]+;128.0504:[C9H6N]+;130.0652:[C9H6N+H]+H+;131.0498:[C9H7O]+;132.0807:[C9H9N]+H+;141.0691:[C10H8N-H]+;144.0821:[C10H8N+H]+H+;146.0601:[C9H8NO]+;148.0769:[C9H8NO+H]+H+;151.0518:[C7H6N2O2]+H+;152.0592:[C7H6N2O2+H]+H+;153.0674:[C7H10N2O2-H]+;162.0913:[C10H10NO+H]+H+;168.0814:[C8H10N2O2+H]+H+;187.1235:[C12H12N2+2H]+H+;215.1185:[C13H16N2O-H]+;216.1219:[C13H16N2O]+;217.1237:[C13H16N2O]+H+;233.1291:[C13H16N2O2]+H+;234.1356:[C13H16N2O2+H]+H+;243.1129:[C14H16N2O2-H]+ UHFFFAOYSA AKBXFRVVQCIDHE 327.1272865328277 68.05_91.6;69.056_6.4;70.0655_13.1;71.0369_4.9;86.0603_309.2;87.0644_21.4;96.0455_6.7;98.0491_9.4;103.0547_154.6;104.0588_17.8;105.0457_5.4;114.0557_19.0;115.0544_5.9;117.0571_5.0;118.0654_5.0;119.0721_8.4;120.0813_999.0;121.0846_77.3;124.0648_5.8;126.0433_5.8;128.0504_5.1;130.0652_6.5;131.0498_5.8;132.0807_6.4;141.0691_5.1;144.0821_5.4;146.0601_17.8;148.0769_17.8;151.0518_6.7;152.0592_10.3;153.0674_8.0;162.0913_5.0;168.0814_9.2;187.1235_249.8;215.1185_273.5;216.1219_58.3;217.1237_6.9;233.1291_104.7;234.1356_7.7;243.1129_29.7 40 55 376 376_CNP0363395 0.7771356684645921 0.8182214510542378 InChI=1S/C14H16N2O3/c17-14(18)10-1-2-12-11(8-15-13(12)7-10)9-16-3-5-19-6-4-16/h1-2,7-8,15H,3-6,9H2,(H,17,18) 1225.0;1125.0;1025.0;1058.0;305.0;305.0;1990.0;1890.0;1890.0;1529.0;1834.0;896.0;1529.0;1629.0;1729.0;1889.0;1325.0;753.0;653.0;1834.0;853.0;1191.0;2550.0;1729.0;2285.0;1944.0;1944.0;1268.0;1168.0;348.0;448.0;1651.0;1596.0;2144.0;360.0 2 68.05:[C][C][N][C][C];69.056:[C][C][N][C][C];70.0655:[C][C][N][C][C];71.0369:[C]([C][N])O[C];86.0603:[C]1[C][N][C][C]O1;87.0644:[C]1[C][N][C][C]O1;96.0455:[C]([C][N][C][c][c])[O];96.0686:[C][C][N][C][c][c][n];98.0491:[C]([C][N][C][c][c])[O];104.0588:c1([c]nc([c])c1[c])[C];105.0457:c1([c]n[c]c1[c])[C][N];117.0571:[c]1[c][c][c]c2c1[c][c]n2;118.0654:[c]([c])c1c([c]nc1[c])[C];119.0721:[c]([c])c1c([c]nc1[c])[C];120.0813:[c]([c])c1c([c]nc1[c])[C];121.0846:[C][C][N][C]c1[c]n[c][c]1;124.0648:[C]1[C]N([C][C]O1)[C][c][c];128.0504:[c]1[c][c][c]c2c1c([c]n2)[C];130.0652:[c]1[c][c][c]c2c1c([c]n2)[C];131.0498:[c]([c])c1c([c]nc1[c])[C][N];132.0807:[c]1[c][c][c]c2c1c([c]n2)[C];146.0601:[c]1[c]c([c]c2c1[c][c]n2)[C][O];148.0769:[C]1[C]N([C][C]O1)[C]c([c])[c][c];151.0518:[c]([c]c1[c]c([c]n1)[C])C(=O)[O];162.0913:[c]([c])[c]c([c])[C]N([C])[C][C]O[C];187.1235:[c]([c])c1c([c]nc1[c])[C]N([C][C])[C][C];188.1267:[c]([c])c1c([c]nc1[c])[C]N([C][C])[C][C];197.1078:[c]1[c][c][c]c2c1c([c]n2)[C]N([C][C])[C][C];198.1141:[c]1[c][c][c]c2c1c([c]n2)[C]N([C][C])[C][C];215.1185:[c]1[c][c][c]c2c1c([c]n2)[C]N3[C][C]O[C][C]3;216.1219:[c]1[c][c][c]c2c1c([c]n2)[C]N3[C][C]O[C][C]3;217.1237:[c]1[c]c([c]c2c1c([c]n2)[C]N([C])[C][C])[C][O];233.1291:[c]1[c]c([c]c2c1c([c]n2)[C][N][C][C]O[C])[C][O];234.1356:[C][C]N([C][C])[C]c1[c]nc([c][c]C(=O)[O])c1[c];243.1129:[c]1[c]c([c]c2c1c([c]n2)[C]N3[C][C]O[C][C]3)[C]=O 260.116092372 CNP0397315 C14H16N2O3 68.05:[C4H8N-2H]+;69.056:[C4H8N-H]+;70.0655:[C4H8N]+;71.0369:[C3H6NO-H]+;86.0603:[C4H8NO]+;87.0644:[C4H8NO]+H+;96.0455:[C5H7NO-H]+;96.0686:[C5H8N2]+;98.0491:[C5H7NO]+H+;104.0588:[C7H6N]+;105.0457:[C6H5N2]+;117.0571:[C8H4N+2H]+H+;118.0654:[C8H7N]+H+;119.0721:[C8H7N+H]+H+;120.0813:[C8H7N+2H]+H+;121.0846:[C7H8N2]+H+;124.0648:[C7H11NO-H]+;128.0504:[C9H7N-H]+;130.0652:[C9H7N]+H+;131.0498:[C8H7N2]+;132.0807:[C9H7N+2H]+H+;146.0601:[C9H6NO+H]+H+;148.0769:[C9H11NO-H]+;151.0518:[C8H6NO2+2H]+H+;162.0913:[C10H13NO-H]+;187.1235:[C12H15N2]+;188.1267:[C12H15N2]+H+;197.1078:[C13H15N2-2H]+;198.1141:[C13H15N2-H]+;215.1185:[C13H14N2O]+H+;216.1219:[C13H14N2O+H]+H+;217.1237:[C13H14N2O+2H]+H+;233.1291:[C13H14N2O2+2H]+H+;234.1356:[C13H15N2O2+2H]+H+;243.1129:[C14H14N2O2]+H+ UHFFFAOYSA PGNDNJYNINUQIJ 325.7481495472245 68.05_91.6;69.056_6.4;70.0655_13.1;71.0369_4.9;86.0603_309.2;87.0644_21.4;96.0455_6.7;96.0686_6.7;98.0491_9.4;104.0588_17.8;105.0457_5.4;117.0571_5.0;118.0654_5.0;119.0721_8.4;120.0813_999.0;121.0846_77.3;124.0648_5.8;128.0504_5.1;130.0652_6.5;131.0498_5.8;132.0807_6.4;146.0601_17.8;148.0769_17.8;151.0518_6.7;162.0913_5.0;187.1235_249.8;188.1267_27.4;197.1078_13.1;198.1141_5.4;215.1185_273.5;216.1219_58.3;217.1237_6.9;233.1291_104.7;234.1356_7.7;243.1129_29.7 35 55 376 376_CNP0397315 0.7723637201658322 0.8151142256499374 InChI=1S/C14H16N2O3/c1-19-8-2-3-11-10(6-8)9-4-5-15-12(7-13(17)18)14(9)16-11/h2-3,6,12,15-16H,4-5,7H2,1H3,(H,17,18) 1144.0;1044.0;1044.0;1113.0;1256.0;1539.0;1156.0;1573.0;1056.0;796.0;1877.0;1977.0;796.0;696.0;1877.0;796.0;1877.0;1572.0;2077.0;1672.0;1785.0;1156.0;1056.0;1256.0;1672.0;1977.0;1013.0;2121.0;1213.0;696.0;1877.0;2241.0;2141.0;1325.0;1977.0;2184.0;1101.0;1001.0;2284.0;348.0;448.0;1596.0;2167.0;360.0 2 68.05:[C]([C])[N][C][C];69.056:[C]([C])[N][C][C];70.0655:[C]([C])[N][C][C];71.0369:[C]([C][C]=O)[N];86.0603:[C]([C][C]=O)[N][C];87.0644:[C]([C][C][O])[N][C];96.0455:[C]([C])[N][C][C][C]=O;96.0686:[C]1[C][c]c([C][N]1)[n];98.0491:[C]([C])[N][C][C][C]=O;103.0547:[C]([C]C(=O)[O])[N][C];104.0588:[C][C]c1[c]c([c])n[c]1;105.0457:[C]([C]c1[c][c]n[c]1)[N];114.0557:[C]([C])[N][C][C]C(=O)[O];115.0544:[C]([C])[N][C][C]C(=O)[O];117.0571:[C][C]c1c([c])c([c])n[c]1;117.0724:[C]([C])[N][C][C]C(=O)[O];118.0654:[C][C]c1c([c])c([c])n[c]1;119.0721:[C]1[C]c2[c][c]nc2[C][N]1;120.0813:[C][C]c1c([c])c([c])n[c]1;121.0846:[C]1[C]c2[c][c]nc2[C][N]1;124.0648:[C]1[C][c][c][C]([C][C]=O)[N]1;126.0433:[c]1[c][c][c]c2c([C])[c]nc12;128.0504:[c]1[c][c][c]c2c([C])[c]nc12;130.0652:[c]1[c][c][c]c2c([C])[c]nc12;131.0498:[C]1[C]c2[c]c([c])nc2[C][N]1;132.0807:[c]([c])c1c([c])c([C][C])[c]n1;141.0691:[c]1[c][c][c]c2c([C][C])[c]nc12;143.0857:[C]([C]C(=O)[O])(c([c])[n])[N][C];144.0821:[c]1[c][c][c]c2c([C][C])[c]nc12;146.0601:[c]1[c]c([c]c2[c][c]nc12)O[C];148.0769:[C][C]c1c([c][c]O[C])[c]n[c]1;151.0518:[c]([c])[c]n[c][C]([C]C(=O)[O])[N];152.0592:[c]([c])[c]n[c][C]([C]C(=O)[O])[N];153.0674:[C]1[C][c]c([C]([C]C(=O)[O])[N]1)[n];162.0913:[C][C]c1c([c][c]O[C])c([c])n[c]1;168.0814:[C]([C])[N][C]([C]C(=O)[O])[c]n[c][c];169.0614:[c]1[c]c([c]c2[c]c([C][C])nc12)O[C];170.0692:[c]1[c]c([c]c2[c]c([C][C])nc12)O[C];197.1078:[C]([C][c][c][c][c]O[C])[N][C][C]C(=O)[O];215.1185:[c]1[c]c([c]c2c3[C][C][N][C]([C])c3nc12)O[C];216.1219:[c]1[c]c([c]c2c3[C][C][N][C]([C])c3nc12)O[C];233.1291:[c]1[c]c([c]c2c([C])c([C]([C][C][O])[N])nc12)O[C];234.1356:[C]1[C]c2c([c][c]O[C])c([c])nc2[C]([C][C][O])[N]1;243.1129:[c]1[c]c([c]c2c3[C][C][N][C]([C][C]=O)c3nc12)O[C] 260.116092372 CNP0274959 C14H16N2O3 68.05:[C4H7N-H]+;69.056:[C4H7N]+;70.0655:[C4H7N]+H+;71.0369:[C3H3NO+H]+H+;86.0603:[C4H5NO+2H]+H+;87.0644:[C4H7NO+H]+H+;96.0455:[C5H7NO-H]+;96.0686:[C5H7N2]+H+;98.0491:[C5H7NO]+H+;103.0547:[C4H7NO2+H]+H+;104.0588:[C7H6N]+;105.0457:[C6H6N2-H]+;114.0557:[C5H9NO2-H]+;115.0544:[C5H9NO2]+;117.0571:[C8H7N]+;117.0724:[C5H9NO2+H]+H+;118.0654:[C8H7N]+H+;119.0721:[C7H7N2]+;120.0813:[C8H7N+2H]+H+;121.0846:[C7H7N2+H]+H+;124.0648:[C7H7NO+2H]+H+;126.0433:[C9H5N-H]+;128.0504:[C9H5N]+H+;130.0652:[C9H5N+2H]+H+;131.0498:[C8H8N2-H]+;132.0807:[C9H8N+H]+H+;141.0691:[C10H7N]+;143.0857:[C6H8N2O2+2H]+H+;144.0821:[C10H7N+2H]+H+;146.0601:[C9H7NO]+H+;148.0769:[C9H9NO]+H+;151.0518:[C7H8N2O2-H]+;152.0592:[C7H8N2O2]+;153.0674:[C7H10N2O2-H]+;162.0913:[C10H10NO+H]+H+;168.0814:[C8H11N2O2]+H+;169.0614:[C11H8NO-H]+;170.0692:[C11H8NO]+;197.1078:[C10H13NO3+H]+H+;215.1185:[C13H14N2O]+H+;216.1219:[C13H14N2O+H]+H+;233.1291:[C13H14N2O2+2H]+H+;234.1356:[C13H15N2O2+2H]+H+;243.1129:[C14H14N2O2]+H+ UHFFFAOYSA WGEZCJVHMGEZOR 324.511109227183 68.05_91.6;69.056_6.4;70.0655_13.1;71.0369_4.9;86.0603_309.2;87.0644_21.4;96.0455_6.7;96.0686_6.7;98.0491_9.4;103.0547_154.6;104.0588_17.8;105.0457_5.4;114.0557_19.0;115.0544_5.9;117.0571_5.0;117.0724_5.2;118.0654_5.0;119.0721_8.4;120.0813_999.0;121.0846_77.3;124.0648_5.8;126.0433_5.8;128.0504_5.1;130.0652_6.5;131.0498_5.8;132.0807_6.4;141.0691_5.1;143.0857_6.9;144.0821_5.4;146.0601_17.8;148.0769_17.8;151.0518_6.7;152.0592_10.3;153.0674_8.0;162.0913_5.0;168.0814_9.2;169.0614_15.5;170.0692_82.1;197.1078_13.1;215.1185_273.5;216.1219_58.3;233.1291_104.7;234.1356_7.7;243.1129_29.7 44 55 376 376_CNP0274959 0.7823894787554556 0.8099247254798632 InChI=1S/C14H16N2O3/c1-3-19-13(17)11-9(2)15-14(18)16-12(11)10-7-5-4-6-8-10/h4-8,12H,3H2,1-2H3,(H2,15,16,18) 1977.0;2077.0;917.0;1017.0;653.0;2185.0;1001.0;1265.0;753.0;1465.0;1265.0;1365.0;1265.0;1265.0;1365.0;1465.0;1672.0;961.0;1058.0;1013.0;908.0;1158.0;958.0;1277.0;1477.0;1113.0;1013.0;1013.0;908.0;696.0;653.0;1291.0;1353.0;1453.0;2342.0;1661.0;1661.0;1761.0;1018.0;2167.0;360.0 2 68.05:[c]([c])[c][C][N];69.056:[c]([c])[c][C][N];71.0369:[C]([C])N=[C][O];87.0644:[C]([C])N=C([N])[O];91.0552:[c]1[c][c][c]c([c]1)[C];96.0455:[c]([c])[c][C][N][C][O];98.0491:C([C])(=[C])N=C([N])[O];103.0547:[c]1[c][c][c]c([c]1)[C][C];104.0588:[c]1[c][c][c]c([c]1)[C][N];105.0712:[c]1[c][c][c]c([c]1)[C][C];114.0557:[C]([C])OC([C][C][N])=O;115.0544:[C]([C])OC([C][C][N])=O;117.0571:[c]1[c][c][c]c([c]1)[C]([C])[N];118.0654:[c]1[c][c][c]c([c]1)[C]([C])[N];119.0721:[c]1[c][c][c]c([c]1)[C]([C])[N];120.0813:[c]1[c][c][c]c([c]1)[C]([C])[N];124.0648:C1([C])=[C][C]([c])[N]C(=N1)[O];126.0433:[C]([C])OC([C]=C([C])[N])=O;128.0504:[c]1[c][c][c]c([c]1)[C][C]=[C][C];131.0498:[c]1[c][c][c]c([c]1)[C][N][C]=[N];141.0691:C1([C])=C([C][N]C(=N1)[O])[C]=O;143.0857:[C]([C])OC(C(=[C][C])[C][N])=O;144.0821:[c]1[c][c][c]c([c]1)[C]([C]=[C][C])[N];146.0601:[c]1[c][c][c]c([c]1)[C]([C][C]=O)[N];148.0769:[c]1[c][c][c]c([c]1)[C]([C][C]=O)[N];151.0518:[C]([C])OC([C]=C([C])N=[C][N])=O;152.0592:[C]([C])OC([C]=C([C])N=[C][N])=O;153.0674:[C]([C])OC([C]=C([C])N=[C][N])=O;168.0814:[C]([C])OC(C1=C([C])N=[C][N][C]1)=O;169.0614:C1([C])=C([C][N]C(=N1)[O])C(=O)O[C];170.0692:[C]([C])OC([C]=C([C])N=C([N])[O])=O;170.0966:[C]([C])O[C]C1=C([C])N=C([N][C]1)[O];187.1235:[C]([C])O[C]C(=[C][C])[C]c1[c][c][c][c][c]1;188.1267:[C]([C])O[C]C(=[C][C])[C]c1[c][c][c][c][c]1;197.1078:[C]([C])OC(C(=[C][C])[C]([c][c])[N][C][O])=O;215.1185:[C]([C])O[C]C(=C([C])[N])[C](c1[c][c][c][c][c]1)[N];216.1219:[C]([C])O[C]C(=C([C])[N])[C](c1[c][c][c][c][c]1)[N];217.1237:[C]([C])O[C]C(=C([C])[N])[C](c1[c][c][c][c][c]1)[N];233.1291:[C]([C])OC(C(=C([C])[N])[C](c1[c][c][c][c][c]1)[N])=O;234.1356:[C]([C])O[C]C1=C([C])N=C([N][C]1c([c][c])[c][c])[O];243.1129:[C]([C])OC(C1=C([C])N=[C][N][C]1c2[c][c][c][c][c]2)=O 260.116092372 CNP0030777 C14H16N2O3 68.05:[C4H4N+H]+H+;69.056:[C4H4N+2H]+H+;71.0369:[C3H4NO]+H+;87.0644:[C3H5N2O+H]+H+;91.0552:[C7H6]+H+;96.0455:[C5H5NO]+H+;98.0491:[C4H5N2O]+H+;103.0547:[C8H6]+H+;104.0588:[C7H7N-H]+;105.0712:[C8H6+2H]+H+;114.0557:[C5H7NO2]+H+;115.0544:[C5H7NO2+H]+H+;117.0571:[C8H7N]+;118.0654:[C8H7N]+H+;119.0721:[C8H7N+H]+H+;120.0813:[C8H7N+2H]+H+;124.0648:[C6H6N2O+H]+H+;126.0433:[C6H8NO2]+;128.0504:[C10H9-H]+;131.0498:[C8H6N2]+H+;141.0691:[C6H6N2O2+2H]+H+;143.0857:[C7H10NO2+2H]+H+;144.0821:[C10H10N]+;146.0601:[C9H7NO]+H+;148.0769:[C9H7NO+2H]+H+;151.0518:[C7H8N2O2-H]+;152.0592:[C7H8N2O2]+;153.0674:[C7H8N2O2]+H+;168.0814:[C8H9N2O2+2H]+H+;169.0614:[C7H8N2O3]+H+;170.0692:[C7H10N2O3]+;170.0966:[C8H11N2O2+2H]+H+;187.1235:[C13H14O]+H+;188.1267:[C13H14O+H]+H+;197.1078:[C10H12NO3+2H]+H+;215.1185:[C13H15N2O]+;216.1219:[C13H15N2O]+H+;217.1237:[C13H15N2O+H]+H+;233.1291:[C13H15N2O2+H]+H+;234.1356:[C13H15N2O2+2H]+H+;243.1129:[C14H14N2O2]+H+ UHFFFAOYSA URMNHHAUVFEMIG 322.4450792113497 68.05_91.6;69.056_6.4;71.0369_4.9;87.0644_21.4;91.0552_51.1;96.0455_6.7;98.0491_9.4;103.0547_154.6;104.0588_17.8;105.0712_9.0;114.0557_19.0;115.0544_5.9;117.0571_5.0;118.0654_5.0;119.0721_8.4;120.0813_999.0;124.0648_5.8;126.0433_5.8;128.0504_5.1;131.0498_5.8;141.0691_5.1;143.0857_6.9;144.0821_5.4;146.0601_17.8;148.0769_17.8;151.0518_6.7;152.0592_10.3;153.0674_8.0;168.0814_9.2;169.0614_15.5;170.0692_82.1;170.0966_57.1;187.1235_249.8;188.1267_27.4;197.1078_13.1;215.1185_273.5;216.1219_58.3;217.1237_6.9;233.1291_104.7;234.1356_7.7;243.1129_29.7 41 55 376 376_CNP0030777 0.7779470906309959 0.8087791324345579 InChI=1S/C14H16N2O3/c1-9(2)16-14(18)11-7-5-4-6-10(11)12(15-16)8-13(17)19-3/h4-7,9H,8H2,1-3H3 1354.0;1254.0;1254.0;859.0;511.0;611.0;1509.0;2099.0;1101.0;1061.0;1309.0;959.0;1509.0;2199.0;1058.0;859.0;959.0;1059.0;1013.0;1935.0;1266.0;1001.0;1101.0;1201.0;859.0;959.0;1156.0;1056.0;1056.0;753.0;511.0;1439.0;1044.0;1044.0;1539.0;1191.0;1291.0;2200.0;1303.0;1396.0;1396.0;653.0;753.0;843.0 2 68.05:[C]([C])([C])n[c];69.056:[C]([C])([C])n[c];70.0655:[C]([C])([C])n[c];71.0369:[C]([C])nc=O;86.0603:[C]([C])([C])nc=O;87.0644:[C]([C])([C])nc=O;91.0552:[c]1[c][c]c([c][c]1)[c];96.0455:[C]([C])([C])nc([c])=O;96.0686:[C]([C])([C])nn[c][C];98.0491:[C]([C])([C])n(c=O)[n];103.0547:[c]1[c][c]c([c][c]1)[c][C];104.0588:[c]1[c][c]c([c][c]1)[c][n];105.0712:[c]1[c][c]c([c][c]1)[c][C];114.0557:c([C]C(=O)O[C])([c])[n];115.0544:[c]([C]C(=O)O[C])n[n];117.0571:[c]1[c][c]c([c][c]1)c([C])[n];118.0654:[c]1[c][c]c([c][c]1)c([C])[n];119.0721:[c]1[c][c]c([c][c]1)c([C])[n];124.0648:[C]([C])([C])nn[c][C][C]=O;126.0433:[c][c]c([C]C(=O)O[C])[n];131.0498:[c]1[c][c]c(c([c]1)c=O)[c][C];141.0691:[C]([C])nn[c][C]C(=O)O[C];143.0857:[C]([C])nn[c][C]C(=O)O[C];144.0821:[C]([C])nn[c][C]C(=O)O[C];146.0601:[c]1[c][c][c]c([c]1)c(n[C][C])=O;148.0769:[c]1[c][c][c]c([c]1)c(n[C][C])=O;151.0518:[C]([C])([C])n(c=O)n[c][C][C]=O;152.0592:[C]([C])([C])n(c=O)n[c][C][C]=O;153.0674:[C]([C])([C])n(c=O)n[c][C][C]=O;158.0963:[C]([C])([C])nn[c][C]C(=O)O[C];162.0913:[c]1[c][c][c]c([c]1)c(n[C]([C])[C])=O;168.0814:[C]([C])([C])n(c=O)n[c][C][C]O[C];169.0614:[C]([C])n(c=O)n[c][C]C(=O)O[C];170.0692:[C]([C])n(c=O)n[c][C]C(=O)O[C];170.0966:[C]([C])([C])n(c=O)n[c][C][C]O[C];187.1235:[c]1[c][c]c2c([c]1)[c]n([C]([C])[C])nc2[C];188.1267:[c]1[c][c]c2c([c]1)[c]n([C]([C])[C])nc2[C];197.1078:[C]([C])([C])nc([c][c][c][C]C(=O)O[C])=O;215.1185:[c]1[c][c]c2c([c]1)c(n([C]([C])[C])nc2[C][C])=O;216.1219:[c]1[c][c]c([c][c]1)c([C][C]O[C])nn[C]([C])[C];217.1237:[c]1[c][c]c([c][c]1)c([C][C]O[C])nn[C]([C])[C];233.1291:[c]1[c][c]c([c][c]1)c([C]C(=O)O[C])nn[C]([C])[C];234.1356:[c]1[c][c]c([c][c]1)c([C]C(=O)O[C])nn[C]([C])[C];243.1129:[c]1[c][c]c2c([c]1)c(n([C]([C])[C])nc2[C][C]O[C])=O 260.116092372 CNP0399999 C14H16N2O3 68.05:[C4H7N-H]+;69.056:[C4H7N]+;70.0655:[C4H7N]+H+;71.0369:[C3H4NO]+H+;86.0603:[C4H7NO]+H+;87.0644:[C4H7NO+H]+H+;91.0552:[C7H4+2H]+H+;96.0455:[C5H7NO-H]+;96.0686:[C5H9N2-H]+;98.0491:[C4H7N2O-H]+;103.0547:[C8H6]+H+;104.0588:[C7H4N+H]+H+;105.0712:[C8H6+2H]+H+;114.0557:[C5H5NO2+2H]+H+;115.0544:[C4H5N2O2+H]+H+;117.0571:[C8H6N]+H+;118.0654:[C8H6N+H]+H+;119.0721:[C8H6N+2H]+H+;124.0648:[C6H8N2O]+;126.0433:[C6H5NO2+2H]+H+;131.0498:[C9H6O]+H+;141.0691:[C6H9N2O2]+;143.0857:[C6H9N2O2+H]+H+;144.0821:[C6H9N2O2+2H]+H+;146.0601:[C9H8NO]+;148.0769:[C9H8NO+H]+H+;151.0518:[C7H8N2O2-H]+;152.0592:[C7H8N2O2]+;153.0674:[C7H8N2O2]+H+;158.0963:[C7H12N2O2+H]+H+;162.0913:[C10H11NO]+H+;168.0814:[C8H12N2O2]+;169.0614:[C7H9N2O3]+;170.0692:[C7H9N2O3]+H+;170.0966:[C8H12N2O2+H]+H+;187.1235:[C12H13N2+H]+H+;188.1267:[C12H13N2+2H]+H+;197.1078:[C10H12NO3+2H]+H+;215.1185:[C13H12N2O+2H]+H+;216.1219:[C13H16N2O]+;217.1237:[C13H16N2O]+H+;233.1291:[C13H16N2O2]+H+;234.1356:[C13H16N2O2+H]+H+;243.1129:[C14H16N2O2-H]+ UHFFFAOYSA FTWSOKFPLTVJKV 321.9889987527385 68.05_91.6;69.056_6.4;70.0655_13.1;71.0369_4.9;86.0603_309.2;87.0644_21.4;91.0552_51.1;96.0455_6.7;96.0686_6.7;98.0491_9.4;103.0547_154.6;104.0588_17.8;105.0712_9.0;114.0557_19.0;115.0544_5.9;117.0571_5.0;118.0654_5.0;119.0721_8.4;124.0648_5.8;126.0433_5.8;131.0498_5.8;141.0691_5.1;143.0857_6.9;144.0821_5.4;146.0601_17.8;148.0769_17.8;151.0518_6.7;152.0592_10.3;153.0674_8.0;158.0963_25.0;162.0913_5.0;168.0814_9.2;169.0614_15.5;170.0692_82.1;170.0966_57.1;187.1235_249.8;188.1267_27.4;197.1078_13.1;215.1185_273.5;216.1219_58.3;217.1237_6.9;233.1291_104.7;234.1356_7.7;243.1129_29.7 44 55 376 376_CNP0399999 0.7653051421763366 0.7907863235658673 InChI=1S/C11H20N2O3S/c14-7-6-13-5-1-4-12-10(15)2-8-17-9-3-11(13)16/h14H,1-9H2,(H,12,15) 980.0;1013.0;958.0;577.0;620.0;653.0;1037.0;1278.0;720.0;753.0;1061.0;677.0;577.0;677.0;1080.0;1037.0;937.0;1137.0;620.0;1001.0;620.0;653.0;577.0;1563.0;1256.0;1125.0;653.0;753.0;1082.0;1025.0;1013.0;1013.0;925.0;796.0;1013.0;1113.0;653.0;653.0;753.0;360.0 2 68.05:[C][C][C]=N[C];69.056:[C]([C])[N][C][C];70.0655:[C][C][C][N][C];71.0369:[C][C]C(=[N])[O];86.0603:[C][C]C(=N[C])[O];87.0644:[C]([C])[N][C][C][O];96.0455:[C][C][N]C([C][C])=O;96.0686:[C]([C][C][N][C][C])[N];98.0491:[C]([C])N=C([C][C])[O];103.0547:[C]([C][N]C([C])=O)[O];105.0457:[C]([C][C][O])S[C];114.0557:[C]([C][N]C([C][C])=O)[O];115.0544:[C]([C][N]C([C][C])=O)[O];117.0724:[C]([C][N]C([C][C])=O)[O];124.0648:[C]([C])N([C][C])C([C][C])=O;126.0433:[C]([C][C])N=[C][C][C][S];128.0504:[C]([C][C])N=[C][C][C][S];130.0652:[C]([C][C])N=[C][C][C][S];131.0498:[C]([C])N=C([C][C][S])[O];141.0691:[C]([C][C][N][C]=O)N=C([C])[O];143.0857:[C]([C])N([C][C][O])C([C][C])=O;144.0821:[C]([C][C][N][C][C][O])N=[C][O];146.0601:[C]([C][C])N=C([C][C][S])[O];148.0769:[C]([C]N([C])[C][C][C][S])[O];152.0592:[C]([C][C]N([C][C])[C]=O)N=[C][O];153.0674:[C]([C][C][N]C([C][C])=O)N=[C][O];158.0963:[C]([C][C][N][C][C][O])N=C([C])[O];160.1136:[C]([C][C][N][C][C][O])N=C([C])[O];162.0913:[C]([C][C][N])N=C([C][C][S])[O];168.0814:[C]([C][C][N]C([C][C])=O)N=C([C])[O];169.0614:[C]([C])N=[C][C][C]S[C][C][C]=O;170.0692:[C]([C])N=[C][C][C]S[C][C][C]=O;170.0966:[C]([C][C][N]C([C][C])=O)N=C([C])[O];188.1267:[C]([C][C]N([C][C][O])[C]=O)N=C([C])[O];215.1185:[C]([C][C][N][C][C])N=C([C][C]S[C][C])[O];216.1219:[C]([C][C][N][C][C])N=C([C][C]S[C][C])[O];217.1237:[C][C][C]N([C][C][O])C([C][C]S[C][C])=O;233.1291:[C]([C][C][N][C][C][O])N=C([C][C]S[C][C])[O];234.1356:[C]([C][C][N][C][C][O])N=C([C][C]S[C][C])[O];243.1129:[C]1[C][C]N([C][C])C([C][C]S[C][C]C(=N1)[O])=O 260.1194635 CNP0257217 C11H20N2O3S 68.05:[C4H5N]+H+;69.056:[C4H7N]+;70.0655:[C4H8N]+;71.0369:[C3H5NO]+;86.0603:[C4H7NO]+H+;87.0644:[C4H9NO]+;96.0455:[C5H7NO-H]+;96.0686:[C5H8N2]+;98.0491:[C5H9NO-H]+;103.0547:[C4H7NO2+H]+H+;105.0457:[C4H7OS+H]+H+;114.0557:[C5H9NO2-H]+;115.0544:[C5H9NO2]+;117.0724:[C5H9NO2+H]+H+;124.0648:[C7H11NO-H]+;126.0433:[C6H9NS-H]+;128.0504:[C6H9NS]+H+;130.0652:[C6H9NS+2H]+H+;131.0498:[C5H9NOS]+;141.0691:[C6H9N2O2]+;143.0857:[C7H13NO2]+;144.0821:[C6H12N2O2]+;146.0601:[C6H11NOS]+H+;148.0769:[C6H11NOS+2H]+H+;152.0592:[C7H10N2O2-2H]+;153.0674:[C7H11N2O2-2H]+;158.0963:[C7H14N2O2]+;160.1136:[C7H14N2O2+H]+H+;162.0913:[C6H11N2OS+2H]+H+;168.0814:[C8H13N2O2-H]+;169.0614:[C8H11NOS]+;170.0692:[C8H11NOS]+H+;170.0966:[C8H13N2O2]+H+;188.1267:[C8H14N2O3+H]+H+;215.1185:[C10H18N2OS]+H+;216.1219:[C10H18N2OS+H]+H+;217.1237:[C10H19NO2S]+;233.1291:[C10H20N2O2S]+H+;234.1356:[C10H20N2O2S+H]+H+;243.1129:[C11H18N2O2S]+H+ UHFFFAOYSA QJUYPLNHRZTQLP 314.82574950452937 68.05_91.6;69.056_6.4;70.0655_13.1;71.0369_4.9;86.0603_309.2;87.0644_21.4;96.0455_6.7;96.0686_6.7;98.0491_9.4;103.0547_154.6;105.0457_5.4;114.0557_19.0;115.0544_5.9;117.0724_5.2;124.0648_5.8;126.0433_5.8;128.0504_5.1;130.0652_6.5;131.0498_5.8;141.0691_5.1;143.0857_6.9;144.0821_5.4;146.0601_17.8;148.0769_17.8;152.0592_10.3;153.0674_8.0;158.0963_25.0;160.1136_29.7;162.0913_5.0;168.0814_9.2;169.0614_15.5;170.0692_82.1;170.0966_57.1;188.1267_27.4;215.1185_273.5;216.1219_58.3;217.1237_6.9;233.1291_104.7;234.1356_7.7;243.1129_29.7 40 55 376 376_CNP0257217 0.7620141175600487 0.7686778879602127 InChI=1S/C14H16N2O3/c17-12-11-7-4-8-16(11)13(18)14(19,15-12)9-10-5-2-1-3-6-10/h1-3,5-6,11,19H,4,7-9H2,(H,15,17) 753.0;653.0;653.0;1492.0;1592.0;1506.0;348.0;448.0;796.0;1170.0;696.0;1013.0;1113.0;1213.0;1757.0;1549.0;1421.0;1521.0;1113.0;961.0;1449.0;1070.0;653.0;1101.0;1201.0;1056.0;1256.0;708.0;708.0;808.0;1201.0;908.0;348.0;348.0;1291.0;2342.0;1113.0;1213.0;1804.0;653.0;753.0;360.0 2 68.05:[C]1[C][C][N][C]1;69.056:[C]1[C][C][N][C]1;70.0655:[C]1[C][C][N][C]1;71.0369:N([C])([C])[C]=O;86.0603:[C]([C])N([C])[C]=O;87.0644:C([C][N][C])(=[N])[O];91.0552:[c]1[c][c][c]c([c]1)[C];93.0698:[c]1[c][c][c]c([c]1)[C];96.0455:[C]1[C][C]N([C]1)[C]=O;96.0686:[C]1[C][C][N][C]1[C]=[N];98.0491:[C]1[C][C]N([C]1)[C]=O;103.0547:[c]1[c][c][c]c([c]1)[C][C];104.0588:[c]1[c][c][c]c([c]1)[C][C];105.0712:[c]1[c][c][c]c([c]1)[C][C];114.0557:[C]([C])([C][O])N([C])[C]=O;115.0544:C([C]N([C])[C]=O)(=[N])[O];117.0571:[c]1[c][c][c]c([c]1)[C][C][N];118.0654:[c]1[c][c][c]c([c]1)[C][C][N];124.0648:[C]1[C][C]N([C]1[C]=[N])[C]=O;126.0433:[C]1[C][C]N([C]1[C][O])[C]=O;128.0504:[C]([C])(C(=[N])[O])N([C])[C]=O;131.0498:[c]1[c][c][c]c([c]1)[C][C][C]=O;141.0691:[C]1[C][C]N([C]1C(=[N])[O])[C]=O;143.0857:[C]1[C][C][N][C]1C(=N[C][O])[O];144.0821:[C]1[C][C][N][C]1C(=N[C][O])[O];146.0601:[c]1[c][c][c]c([c]1)[C][C](N=[C])[O];148.0769:[c]1[c][c][c]c([c]1)[C][C](N=[C])[O];151.0518:[C]1[C][C]N2[C]1[C]=N[C](C2=O)[O];152.0592:[C]1[C][C]N2[C]1[C]=N[C](C2=O)[O];153.0674:[C]1[C][C]N2[C]1[C]=N[C](C2=O)[O];158.0963:[C]1[C][C][N][C]1C(=N[C]([C])[O])[O];168.0814:[C]1[C][C]N2[C]1[C]=NC([C])(C2=O)[O];169.0614:[C]1[C][C]N2[C]1C(=N[C](C2=O)[O])[O];170.0692:[C]1[C][C]N2[C]1C(=N[C](C2=O)[O])[O];170.0966:[C]1[C][C]N2[C]1C(=NC([C])([C]2)[O])[O];197.1078:[C]1[C][C]N([C]1[C][O])C([C]([C][c][c])[O])=O;215.1185:[c]1[c][c][c]c([c]1)[C][C](N=[C][C]2[C][C][C][N]2)[O];216.1219:[c]1[c][c][c]c([c]1)[C][C](N=[C][C]2[C][C][C][N]2)[O];217.1237:[c]1[c][c][c]c([c]1)[C]C([C]N2[C][C][C][C]2)([N])[O];233.1291:[c]1[c][c][c]c([c]1)[C][C](N=C([C]2[C][C][C][N]2)[O])[O];234.1356:[c]1[c][c][c]c([c]1)[C][C](N=C([C]2[C][C][C][N]2)[O])[O];243.1129:[c]1[c][c][c]c([c]1)[C]C2(C(N3[C][C][C][C]3[C]=N2)=O)[O] 260.116092372 CNP0435163 C14H16N2O3 68.05:[C4H7N-H]+;69.056:[C4H7N]+;70.0655:[C4H7N]+H+;71.0369:[C3H3NO+H]+H+;86.0603:[C4H5NO+2H]+H+;87.0644:[C3H4N2O+2H]+H+;91.0552:[C7H7]+;93.0698:[C7H7+H]+H+;96.0455:[C5H7NO-H]+;96.0686:[C5H5N2+2H]+H+;98.0491:[C5H7NO]+H+;103.0547:[C8H6]+H+;104.0588:[C8H6+H]+H+;105.0712:[C8H6+2H]+H+;114.0557:[C5H6NO2+H]+H+;115.0544:[C4H4N2O2+2H]+H+;117.0571:[C8H5N+H]+H+;118.0654:[C8H5N+2H]+H+;124.0648:[C6H6N2O+H]+H+;126.0433:[C6H8NO2]+;128.0504:[C5H6N2O2+H]+H+;131.0498:[C9H5O+H]+H+;141.0691:[C6H8N2O2]+H+;143.0857:[C6H9N2O2+H]+H+;144.0821:[C6H9N2O2+2H]+H+;146.0601:[C9H7NO]+H+;148.0769:[C9H7NO+2H]+H+;151.0518:[C7H7N2O2]+;152.0592:[C7H7N2O2]+H+;153.0674:[C7H7N2O2+H]+H+;158.0963:[C7H11N2O2+2H]+H+;168.0814:[C8H9N2O2+2H]+H+;169.0614:[C7H9N2O3]+;170.0692:[C7H9N2O3]+H+;170.0966:[C8H11N2O2+2H]+H+;197.1078:[C10H12NO3+2H]+H+;215.1185:[C13H13N2O+H]+H+;216.1219:[C13H13N2O+2H]+H+;217.1237:[C13H15N2O+H]+H+;233.1291:[C13H16N2O2]+H+;234.1356:[C13H16N2O2+H]+H+;243.1129:[C14H14N2O2]+H+ UHFFFAOYSA VXNIFVLSWOZUNG 306.0239978776968 68.05_91.6;69.056_6.4;70.0655_13.1;71.0369_4.9;86.0603_309.2;87.0644_21.4;91.0552_51.1;93.0698_19.0;96.0455_6.7;96.0686_6.7;98.0491_9.4;103.0547_154.6;104.0588_17.8;105.0712_9.0;114.0557_19.0;115.0544_5.9;117.0571_5.0;118.0654_5.0;124.0648_5.8;126.0433_5.8;128.0504_5.1;131.0498_5.8;141.0691_5.1;143.0857_6.9;144.0821_5.4;146.0601_17.8;148.0769_17.8;151.0518_6.7;152.0592_10.3;153.0674_8.0;158.0963_25.0;168.0814_9.2;169.0614_15.5;170.0692_82.1;170.0966_57.1;197.1078_13.1;215.1185_273.5;216.1219_58.3;217.1237_6.9;233.1291_104.7;234.1356_7.7;243.1129_29.7 42 55 376 376_CNP0435163 0.9373965076779591 0.7370327944005678 InChI=1S/C11H20N2O3S/c1-17-7-6-9(10(14)15)13-11(16)12-8-4-2-3-5-8/h8-9H,2-7H2,1H3,(H,14,15)(H2,12,13,16) 1409.0;1309.0;1309.0;1001.0;1101.0;1101.0;853.0;1201.0;1001.0;653.0;653.0;1161.0;753.0;653.0;653.0;753.0;708.0;1168.0;1068.0;908.0;1168.0;708.0;808.0;348.0;448.0;1639.0;360.0 2 68.05:[C]([C])[C]([C])[N];69.056:[C]([C])[C]([C])[N];70.0655:[C]([C])[C]([C])[N];71.0369:[C]([C])N=[C][O];86.0603:[C]([C])[C]N=[C][O];87.0644:[C]([C])N=C([N])[O];91.0552:[C]([C][C])S[C];96.0455:[C]([C])[C]([C])N=[C][O];98.0491:[C]([C])[C]([C])N=[C][O];103.0547:[C]([C][C][N])S[C];104.0588:[C]([C][C][N])S[C];105.0457:C([C][N][C][O])(=O)[O];105.0712:[C]([C][C][N])S[C];131.0498:[C]([C])(C(=O)[O])[N]C(=[N])[O];146.0601:[C]([C][C][N]C(=[N])[O])S[C];148.0769:[C]([C][C][N]C(=[N])[O])S[C];168.0814:[C]1[C][C][C]([C]1)N=C([N][C][C]=O)[O];169.0614:[C][C][C](C(=O)[O])[N]C(=N[C][C])[O];170.0692:[C][C][C](C(=O)[O])[N]C(=N[C][C])[O];170.0966:[C]1[C][C][C]([C]1)N=C([N][C][C]=O)[O];188.1267:[C]([C])[C]N=C([N][C]([C][C])C(=O)[O])[O];197.1078:[C]1[C][C][C]([C]1)N=[C][N][C][C][C]S[C];198.1141:[C]1[C][C][C]([C]1)N=[C][N][C][C][C]S[C];215.1185:[C]1[C][C][C]([C]1)N=C([N][C][C][C]S[C])[O];216.1219:[C]1[C][C][C]([C]1)N=C([N][C][C][C]S[C])[O];233.1291:[C]([C])[C]([C])N=C([N][C]([C][C]S[C])[C][O])[O];243.1129:[C]1[C][C][C]([C]1)N=C([N][C]([C][C]S[C])[C]=O)[O] 260.1194635 CNP0390129 C11H20N2O3S 68.05:[C4H7N-H]+;69.056:[C4H7N]+;70.0655:[C4H7N]+H+;71.0369:[C3H4NO]+H+;86.0603:[C4H6NO+H]+H+;87.0644:[C3H5N2O+H]+H+;91.0552:[C4H8S+2H]+H+;96.0455:[C5H8NO-2H]+;98.0491:[C5H8NO]+;103.0547:[C4H9NS]+;104.0588:[C4H9NS]+H+;105.0457:[C3H4NO3+2H]+H+;105.0712:[C4H9NS+H]+H+;131.0498:[C4H6N2O3]+H+;146.0601:[C5H10N2OS]+;148.0769:[C5H10N2OS+H]+H+;168.0814:[C8H11N2O2]+H+;169.0614:[C7H11N2O3-2H]+;170.0692:[C7H11N2O3-H]+;170.0966:[C8H11N2O2+2H]+H+;188.1267:[C8H13N2O3+2H]+H+;197.1078:[C10H16N2S]+H+;198.1141:[C10H16N2S+H]+H+;215.1185:[C10H18N2OS]+H+;216.1219:[C10H18N2OS+H]+H+;233.1291:[C10H18N2O2S+2H]+H+;243.1129:[C11H18N2O2S]+H+ UHFFFAOYSA KBXYPOGRYCXOFB 293.4255373313235 68.05_91.6;69.056_6.4;70.0655_13.1;71.0369_4.9;86.0603_309.2;87.0644_21.4;91.0552_51.1;96.0455_6.7;98.0491_9.4;103.0547_154.6;104.0588_17.8;105.0457_5.4;105.0712_9.0;131.0498_5.8;146.0601_17.8;148.0769_17.8;168.0814_9.2;169.0614_15.5;170.0692_82.1;170.0966_57.1;188.1267_27.4;197.1078_13.1;198.1141_5.4;215.1185_273.5;216.1219_58.3;233.1291_104.7;243.1129_29.7 27 55 376 376_CNP0390129 0.7405391934106932 0.7358831299827329 InChI=1S/C14H16N2O3/c1-8(2)15-13(18)11-12(17)9-6-4-5-7-10(9)16(3)14(11)19/h4-8,17H,1-3H3,(H,15,18) 708.0;708.0;808.0;696.0;348.0;348.0;2020.0;960.0;753.0;1144.0;1244.0;1277.0;1377.0;1477.0;1639.0;2341.0;796.0;1222.0;1422.0;1001.0;1101.0;1772.0;1877.0;1977.0;1113.0;958.0;958.0;1496.0;1013.0;1113.0;1213.0;653.0;753.0;360.0 2 68.05:[C]([C])([C])N=[C];69.056:[C]([C])([C])N=[C];70.0655:[C]([C])([C])N=[C];71.0369:[C]([C])N=[C][O];86.0603:[C]([C])([C])N=[C][O];87.0644:[C]([C])([C])N=[C][O];96.0455:[c]([c])[c]n([C])c=O;98.0491:[C]([C])([C])N=C([c])[O];104.0588:[c]1[c][c][c]c([c]1)n[C];114.0557:[C]([C])N=C([c][c][O])[O];115.0544:[C]([C])N=C([c][c][O])[O];117.0571:[c]1[c][c]c(c([c]1)n[C])[c];118.0654:[c]1[c][c]c(c([c]1)n[C])[c];119.0721:[c]1[c][c]c(c([c]1)n[C])[c];120.0813:[c]1[c][c][c]c([c]1)n([C])[c];124.0648:[c]([c])c(c([c])[c][O])n[C];126.0433:[C]([C])([C])N=C([c][c][O])[O];141.0691:[C]([C])([C])N=C([c]c([n])=O)[O];143.0857:[C]([C])([C])N=C([c]c([n])=O)[O];146.0601:[c]1[c][c]c(c([c]1)n[C])c([c])[O];148.0769:[c]1[c][c]c(c([c]1)n[C])c([c])[O];151.0518:[c]([c])c1[c]c([c]c(n1[C])=O)[O];152.0592:[C]([C])([C])N=C([c]c([c][c])[O])[O];153.0674:[C]([C])([C])N=C([c]c([c][c])[O])[O];168.0814:[C]([C])([C])N=C(c([c])c(n[C])=O)[O];169.0614:[C]([C])([C])N=C(c([c][O])c([n])=O)[O];170.0692:[C]([C])([C])N=C(c([c][O])c([n])=O)[O];170.0966:[C]([C])([C])N=C(c([c][O])[c]n[C])[O];215.1185:[c]1[c][c]c(c([c]1)n[C])[c][c]C(=N[C]([C])[C])[O];216.1219:[c]1[c][c]c(c([c]1)n[C])[c][c]C(=N[C]([C])[C])[O];217.1237:[c]1[c][c]c(c([c]1)n[C])[c][c]C(=N[C]([C])[C])[O];233.1291:[c]1[c][c]c(c([c]1)n[C])c([c]C(=N[C]([C])[C])[O])[O];234.1356:[c]1[c][c]c(c([c]1)n[C])c([c]C(=N[C]([C])[C])[O])[O];243.1129:[c]1[c][c]c2c([c]1)n([C])c(c([c]2)C(=N[C]([C])[C])[O])=O 260.116092372 CNP0345938 C14H16N2O3 68.05:[C4H6N]+;69.056:[C4H6N]+H+;70.0655:[C4H6N+H]+H+;71.0369:[C3H5NO]+;86.0603:[C4H8NO]+;87.0644:[C4H8NO]+H+;96.0455:[C5H4NO+H]+H+;98.0491:[C5H8NO]+;104.0588:[C7H7N-H]+;114.0557:[C5H6NO2+H]+H+;115.0544:[C5H6NO2+2H]+H+;117.0571:[C8H6N]+H+;118.0654:[C8H6N+H]+H+;119.0721:[C8H6N+2H]+H+;120.0813:[C8H7N+2H]+H+;124.0648:[C7H7NO+2H]+H+;126.0433:[C6H9NO2-H]+;141.0691:[C6H8N2O2]+H+;143.0857:[C6H8N2O2+2H]+H+;146.0601:[C9H8NO]+;148.0769:[C9H8NO+H]+H+;151.0518:[C8H6NO2+2H]+H+;152.0592:[C8H9NO2]+H+;153.0674:[C8H9NO2+H]+H+;168.0814:[C8H10N2O2+H]+H+;169.0614:[C7H9N2O3]+;170.0692:[C7H9N2O3]+H+;170.0966:[C8H12N2O2+H]+H+;215.1185:[C13H14N2O]+H+;216.1219:[C13H14N2O+H]+H+;217.1237:[C13H14N2O+2H]+H+;233.1291:[C13H16N2O2]+H+;234.1356:[C13H16N2O2+H]+H+;243.1129:[C14H14N2O2]+H+ UHFFFAOYSA VMLIMYHKBQUIGX 292.96783598870104 68.05_91.6;69.056_6.4;70.0655_13.1;71.0369_4.9;86.0603_309.2;87.0644_21.4;96.0455_6.7;98.0491_9.4;104.0588_17.8;114.0557_19.0;115.0544_5.9;117.0571_5.0;118.0654_5.0;119.0721_8.4;120.0813_999.0;124.0648_5.8;126.0433_5.8;141.0691_5.1;143.0857_6.9;146.0601_17.8;148.0769_17.8;151.0518_6.7;152.0592_10.3;153.0674_8.0;168.0814_9.2;169.0614_15.5;170.0692_82.1;170.0966_57.1;215.1185_273.5;216.1219_58.3;217.1237_6.9;233.1291_104.7;234.1356_7.7;243.1129_29.7 34 55 376 376_CNP0345938 0.7374253257798339 0.7239129021277808 InChI=1S/C14H16N2O3/c1-9(17)16-7-11-13(8-16)19-12-6-4-3-5-10(12)14(18)15(11)2/h3-6,11,13H,7-8H2,1-2H3 970.0;970.0;1070.0;653.0;696.0;796.0;1608.0;1013.0;1070.0;1113.0;1113.0;1213.0;1408.0;1408.0;1508.0;1608.0;1070.0;765.0;970.0;1070.0;1170.0;1449.0;1349.0;765.0;1113.0;1013.0;765.0;1058.0;708.0;1013.0;1013.0;808.0;1496.0;1396.0;1396.0;653.0;753.0;820.0 2 68.05:[C]1[C][N][C][C]1;69.056:[C]1[C][N][C][C]1;70.0655:[C]1[C][N][C][C]1;71.0369:C([C])([N][C])=O;86.0603:C([C])(N([C])[C])=O;87.0644:C([C])(N([C])[C])=O;91.0552:[c]1[c][c]c([c][c]1)[C];96.0455:[C]1[C]N([C][C]1)[C]=O;96.0686:[C]1([C][N][C][C]1)[N][C];98.0491:[C]1[C]N([C][C]1)[C]=O;114.0557:[C]1[C]N([C][C]1[O])[C]=O;115.0544:[C]1[C]N([C][C]1[O])[C]=O;117.0571:[c]1[c][c]c([c][c]1)[C][N][C];118.0654:[c]1[c][c]c([c][c]1)[C][N][C];119.0721:[c]1[c][c]c([c][c]1)[C][N][C];120.0813:[c]1[c][c]c([c][c]1)[C][N][C];124.0648:C([C])(N1[C][C]([C][C]1)[N])=O;126.0433:C([C])(N1[C][C][C]([C]1)[O])=O;141.0691:C([C])(N1[C][C]([C]([C]1)[O])[N])=O;143.0857:C([C])(N1[C][C]([C]([C]1)[O])[N])=O;144.0821:C([C])(N1[C][C]([C]([C]1)[O])[N])=O;146.0601:[c]1[c][c][c]c([c]1)O[C][C][N][C];148.0769:[c]1[c][c][c]c([c]1)O[C][C][N][C];151.0518:[c]1[c][c]c(c([c]1)[O])C([N][C])=O;152.0592:C([C])(N1[C][C]([C][C]1)[N][C]=O)=O;153.0674:C([C])(N1[C][C]([C][C]1)[N][C]=O)=O;158.0963:C([C])(N1[C][C]([C]([C]1)[O])[N][C])=O;162.0913:[c]1[c][c][c]c([c]1)O[C]2[C][N][C][C]2;168.0814:C([C])(N1[C][C]([C][C]1)N([C])[C]=O)=O;169.0614:C([C])(N1[C][C]([C]([C]1)[O])[N][C]=O)=O;170.0692:C([C])(N1[C][C]([C]([C]1)[O])[N][C]=O)=O;170.0966:C([C])(N1[C][C]([C][C]1)N([C])[C]=O)=O;215.1185:[c]1[c][c][c]c([c]1)O[C]2[C]N([C][C]2[N][C])[C][C];216.1219:[c]1[c][c][c]c([c]1)O[C]2[C]N([C][C]2[N][C])[C][C];217.1237:[c]1[c][c][c]c([c]1)O[C]2[C]N([C][C]2[N][C])[C][C];233.1291:[c]1[c][c][c]c([c]1)O[C]2[C]N([C][C]2[N][C])C([C])=O;234.1356:[c]1[c][c][c]c([c]1)O[C]2[C]N([C][C]2[N][C])C([C])=O;243.1129:[c]1[c][c]c([c][c]1)C(N([C])[C]2[C]N([C][C]2)C([C])=O)=O 260.116092372 CNP0016107 C14H16N2O3 68.05:[C4H6N]+;69.056:[C4H6N]+H+;70.0655:[C4H6N+H]+H+;71.0369:[C3H5NO]+;86.0603:[C4H7NO]+H+;87.0644:[C4H7NO+H]+H+;91.0552:[C7H4+2H]+H+;96.0455:[C5H6NO]+;96.0686:[C5H9N2-H]+;98.0491:[C5H6NO+H]+H+;114.0557:[C5H6NO2+H]+H+;115.0544:[C5H6NO2+2H]+H+;117.0571:[C8H7N]+;118.0654:[C8H7N]+H+;119.0721:[C8H7N+H]+H+;120.0813:[C8H7N+2H]+H+;124.0648:[C6H9N2O-H]+;126.0433:[C6H9NO2-H]+;141.0691:[C6H9N2O2]+;143.0857:[C6H9N2O2+H]+H+;144.0821:[C6H9N2O2+2H]+H+;146.0601:[C9H9NO-H]+;148.0769:[C9H9NO]+H+;151.0518:[C8H7NO2+H]+H+;152.0592:[C7H9N2O2-H]+;153.0674:[C7H9N2O2]+;158.0963:[C7H12N2O2+H]+H+;162.0913:[C10H10NO+H]+H+;168.0814:[C8H12N2O2]+;169.0614:[C7H9N2O3]+;170.0692:[C7H9N2O3]+H+;170.0966:[C8H12N2O2+H]+H+;215.1185:[C13H16N2O-H]+;216.1219:[C13H16N2O]+;217.1237:[C13H16N2O]+H+;233.1291:[C13H16N2O2]+H+;234.1356:[C13H16N2O2+H]+H+;243.1129:[C14H16N2O2-H]+ UHFFFAOYSA NUZPNMPBQNHOQR 288.20228068776726 68.05_91.6;69.056_6.4;70.0655_13.1;71.0369_4.9;86.0603_309.2;87.0644_21.4;91.0552_51.1;96.0455_6.7;96.0686_6.7;98.0491_9.4;114.0557_19.0;115.0544_5.9;117.0571_5.0;118.0654_5.0;119.0721_8.4;120.0813_999.0;124.0648_5.8;126.0433_5.8;141.0691_5.1;143.0857_6.9;144.0821_5.4;146.0601_17.8;148.0769_17.8;151.0518_6.7;152.0592_10.3;153.0674_8.0;158.0963_25.0;162.0913_5.0;168.0814_9.2;169.0614_15.5;170.0692_82.1;170.0966_57.1;215.1185_273.5;216.1219_58.3;217.1237_6.9;233.1291_104.7;234.1356_7.7;243.1129_29.7 38 55 376 376_CNP0016107 0.7394503440936919 0.7124577074985471 InChI=1S/C14H16N2O3/c1-9(14(18)19-3)15-13(17)11-4-5-12-10(8-11)6-7-16(12)2/h4-9H,1-3H3,(H,15,17) 1836.0;1936.0;2649.0;665.0;1048.0;1048.0;1773.0;1572.0;1672.0;305.0;1324.0;1091.0;1091.0;753.0;1291.0;853.0;1224.0;1324.0;1672.0;1784.0;348.0;348.0;448.0;1148.0;1148.0;810.0;1673.0;1684.0;1784.0;1967.0;1773.0;1224.0;1324.0;1191.0;1291.0;1303.0;2067.0;2167.0;843.0 2 68.05:[c]([c])n([C])[c];69.056:[c]([c])n([C])[c];70.0655:[c]([c][c])n[C];71.0369:[C]([C])([C]=O)[N];86.0603:[C]([C])([C]O[C])[N];87.0644:[C]([C])([C]O[C])[N];91.0552:[c]1[c][c][c]c([c])[c]1;96.0455:[C]([C])[N]C([c][c])=O;98.0491:[C]([C])[N]C([c][c])=O;103.0547:[C]([C])(C(=O)O[C])[N];104.0588:[c]1[c]c([c])c([c])n1[C];114.0557:[C]([C])(C(=O)O[C])[N][C];115.0544:[C]([C])(C(=O)O[C])[N][C];117.0571:[c]1[c][c][c]c2[c][c]nc12;117.0724:[C]([C])(C(=O)O[C])[N][C];118.0654:[c]1[c][c][c]c2[c][c]nc12;119.0721:[c]([c])c1c([c][c]n1[C])[c];120.0813:[c]([c])c1c([c][c]n1[C])[c];124.0648:[c][c]c([c])C([N][C][C])=O;126.0433:[C]([C])([C]=O)[N]C([c][c])=O;130.0652:[c]1[c][c][c]c2[c][c]n([C])c12;131.0498:[C]([C])(C(=O)O[C])[N][C]=O;132.0807:[c]1[c][c][c]c2[c][c]n([C])c12;141.0691:[c]1[c]c([c]c2[c][c]n([C])c12)[C];144.0821:[c]1[c]c([c]c2[c][c]n([C])c12)[C];146.0601:[c]1[c]c([c]c2[c][c]nc12)[C]=O;148.0769:[c]1[c]c([c][c][c]1)C([N][C][C])=O;151.0518:[c][c]c([c])C([N][C]([C])[C]=O)=O;152.0592:[c][c]c([c])C([N][C]([C])[C]=O)=O;153.0674:[C]([C])(C(=O)O[C])[N][C]c([c])[c];162.0913:[c]1[c]c([c]c([c])[c]1)C([N][C][C])=O;169.0614:[C]([C])(C(=O)O[C])[N]C(c([c])[c])=O;170.0692:[C]([C])(C(=O)O[C])[N]C(c([c])[c])=O;187.1235:[c]1[c]c([c]c2[c][c]n([C])c12)[C][N][C][C];188.1267:[c]1[c]c([c]c2[c][c]n([C])c12)[C][N][C][C];215.1185:[c]1[c]c([c]c2[c][c]n([C])c12)[C][N][C]([C])[C]=O;233.1291:[c]1[c]c([c][c][C][N][C]([C])C(=O)O[C])c([c])n1[C];234.1356:[c]1[c]c([c][c][C][N][C]([C])C(=O)O[C])c([c])n1[C];243.1129:[c]1[c]c([c]c2[c][c]n([C])c12)[C][N][C]([C])C(=O)O[C] 260.116092372 CNP0397970 C14H16N2O3 68.05:[C4H5N]+H+;69.056:[C4H5N+H]+H+;70.0655:[C4H5N+2H]+H+;71.0369:[C3H4NO]+H+;86.0603:[C4H8NO]+;87.0644:[C4H8NO]+H+;91.0552:[C7H4+2H]+H+;96.0455:[C5H6NO]+;98.0491:[C5H6NO+H]+H+;103.0547:[C4H8NO2]+H+;104.0588:[C7H7N-H]+;114.0557:[C5H8NO2]+;115.0544:[C5H8NO2]+H+;117.0571:[C8H5N+H]+H+;117.0724:[C5H8NO2+2H]+H+;118.0654:[C8H5N+2H]+H+;119.0721:[C8H8N]+H+;120.0813:[C8H8N+H]+H+;124.0648:[C7H8NO+H]+H+;126.0433:[C6H5NO2+2H]+H+;130.0652:[C9H8N]+;131.0498:[C5H8NO3]+H+;132.0807:[C9H8N+H]+H+;141.0691:[C10H8N-H]+;144.0821:[C10H8N+H]+H+;146.0601:[C9H5NO+2H]+H+;148.0769:[C9H8NO+H]+H+;151.0518:[C8H7NO2+H]+H+;152.0592:[C8H7NO2+2H]+H+;153.0674:[C8H10NO2]+H+;162.0913:[C10H9NO+2H]+H+;169.0614:[C8H10NO3]+H+;170.0692:[C8H10NO3+H]+H+;187.1235:[C12H13N2+H]+H+;188.1267:[C12H13N2+2H]+H+;215.1185:[C13H12N2O+2H]+H+;233.1291:[C13H15N2O2+H]+H+;234.1356:[C13H15N2O2+2H]+H+;243.1129:[C14H16N2O2-H]+ UHFFFAOYSA HKBXWIUPOHQYKX 283.6417690458782 68.05_91.6;69.056_6.4;70.0655_13.1;71.0369_4.9;86.0603_309.2;87.0644_21.4;91.0552_51.1;96.0455_6.7;98.0491_9.4;103.0547_154.6;104.0588_17.8;114.0557_19.0;115.0544_5.9;117.0571_5.0;117.0724_5.2;118.0654_5.0;119.0721_8.4;120.0813_999.0;124.0648_5.8;126.0433_5.8;130.0652_6.5;131.0498_5.8;132.0807_6.4;141.0691_5.1;144.0821_5.4;146.0601_17.8;148.0769_17.8;151.0518_6.7;152.0592_10.3;153.0674_8.0;162.0913_5.0;169.0614_15.5;170.0692_82.1;187.1235_249.8;188.1267_27.4;215.1185_273.5;233.1291_104.7;234.1356_7.7;243.1129_29.7 39 55 376 376_CNP0397970 0.7290334396316206 0.7031805473950338 InChI=1S/C14H16N2O3/c1-8(2)16-6-5-12-11(13(16)17)7-10(9(3)15-12)14(18)19-4/h5-8H,1-4H3 1001.0;1001.0;917.0;1001.0;653.0;753.0;1044.0;960.0;1308.0;1325.0;1001.0;1101.0;1201.0;1968.0;2068.0;1573.0;1225.0;2168.0;2168.0;1968.0;1058.0;1225.0;796.0;1936.0;2341.0;1596.0;1191.0;1291.0;1303.0;1396.0;1396.0;653.0;753.0;843.0 2 68.05:[c]([c])n[C][C];69.056:[c]([c])n[C][C];70.0655:[C]([C])([C])n[c];71.0369:[C]([C])nc=O;86.0603:[C]([C])([C])nc=O;87.0644:[C]([C])([C])nc=O;96.0455:[c]([c])n([C][C])c=O;98.0491:[C]([C])([C])n([c])c=O;104.0588:c1([C])[c][c][c]c([c])n1;114.0557:c([C])([c]C(=O)O[C])[n];117.0571:[c][c]c1[c][c][c]c([C])n1;118.0654:[c][c]c1[c][c][c]c([C])n1;119.0721:[c][c]c1[c][c][c]c([C])n1;120.0813:[c]1[c][c][c][c]n1[C]([C])[C];121.0846:[c]1[c][c][c][c]n1[C]([C])[C];124.0648:[c]([c][c])n([C]([C])[C])c=O;126.0433:c([C])(c([c])C(=O)O[C])[n];130.0652:[c]1[c][c]c([c])[c]n1[C]([C])[C];131.0498:[c]1[c]c([c][c]n1[C]([C])[C])[n];132.0807:[c]1[c][c]c([c])[c]n1[C]([C])[C];146.0601:[c][c]c1c([c][c]c([C])n1)c=O;148.0769:[c]1[c][c]c([c])c(n1[C]([C])[C])=O;151.0518:c1([C])c([c][c][c]n1)C(=O)O[C];152.0592:c([C])(c([c])C(=O)O[C])n[c][c];153.0674:[c][c][c]nc([C])[c]C(=O)O[C];162.0913:[c][c]c1[c][c]c(c([C])n1)[C]O[C];187.1235:[c]1[c]c2c([c][c]c([C])n2)[c]n1[C]([C])[C];188.1267:[c]1[c]c2c([c][c]c([C])n2)[c]n1[C]([C])[C];215.1185:[c]1[c]c2c([c]c(c([C])n2)[C]=O)[c]n1[C]([C])[C];216.1219:[c]([c]c1[c][c]c(c([C])n1)[C]O[C])n[C]([C])[C];217.1237:[c]([c]c1[c][c]c(c([C])n1)[C]O[C])n[C]([C])[C];233.1291:[c]([c]c1[c][c]c(c([C])n1)C(=O)O[C])n[C]([C])[C];234.1356:[c]([c]c1[c][c]c(c([C])n1)C(=O)O[C])n[C]([C])[C];243.1129:[c]1[c]c2c([c]c(c([C])n2)C(=O)O[C])[c]n1[C]([C])[C] 260.116092372 CNP0397845 C14H16N2O3 68.05:[C4H6N]+;69.056:[C4H6N]+H+;70.0655:[C4H8N]+;71.0369:[C3H4NO]+H+;86.0603:[C4H7NO]+H+;87.0644:[C4H7NO+H]+H+;96.0455:[C5H6NO]+;98.0491:[C5H8NO]+;104.0588:[C7H5N]+H+;114.0557:[C5H6NO2+H]+H+;117.0571:[C8H6N]+H+;118.0654:[C8H6N+H]+H+;119.0721:[C8H6N+2H]+H+;120.0813:[C8H9N]+H+;121.0846:[C8H9N+H]+H+;124.0648:[C7H9NO]+H+;126.0433:[C6H7NO2]+H+;130.0652:[C9H10N-2H]+;131.0498:[C8H9N2-2H]+;132.0807:[C9H10N]+;146.0601:[C9H6NO+H]+H+;148.0769:[C9H10NO]+;151.0518:[C8H7NO2+H]+H+;152.0592:[C8H8NO2+H]+H+;153.0674:[C8H8NO2+2H]+H+;162.0913:[C10H9NO+2H]+H+;187.1235:[C12H13N2+H]+H+;188.1267:[C12H13N2+2H]+H+;215.1185:[C13H12N2O+2H]+H+;216.1219:[C13H16N2O]+;217.1237:[C13H16N2O]+H+;233.1291:[C13H16N2O2]+H+;234.1356:[C13H16N2O2+H]+H+;243.1129:[C14H16N2O2-H]+ UHFFFAOYSA PGGMVMUPMDADHQ 279.94837072091485 68.05_91.6;69.056_6.4;70.0655_13.1;71.0369_4.9;86.0603_309.2;87.0644_21.4;96.0455_6.7;98.0491_9.4;104.0588_17.8;114.0557_19.0;117.0571_5.0;118.0654_5.0;119.0721_8.4;120.0813_999.0;121.0846_77.3;124.0648_5.8;126.0433_5.8;130.0652_6.5;131.0498_5.8;132.0807_6.4;146.0601_17.8;148.0769_17.8;151.0518_6.7;152.0592_10.3;153.0674_8.0;162.0913_5.0;187.1235_249.8;188.1267_27.4;215.1185_273.5;216.1219_58.3;217.1237_6.9;233.1291_104.7;234.1356_7.7;243.1129_29.7 34 55 376 376_CNP0397845 0.7254086684464592 0.6982529193331243 InChI=1S/C14H16N2O3/c1-9(17)16-8-10-7-12(16)14(18)15(2)11-5-3-4-6-13(11)19-10/h3-6,10,12H,7-8H2,1-2H3 1013.0;1013.0;1113.0;653.0;1113.0;1213.0;970.0;1070.0;765.0;1070.0;1170.0;1451.0;1451.0;1551.0;1651.0;1070.0;808.0;1570.0;765.0;1070.0;1170.0;1625.0;1363.0;808.0;1070.0;970.0;1058.0;665.0;970.0;970.0;765.0;1496.0;1396.0;1396.0;653.0;753.0;820.0 2 68.05:[C]1[C][C][N][C]1;69.056:[C]1[C][C][N][C]1;70.0655:[C]1[C][C][N][C]1;71.0369:C([C])([N][C])=O;86.0603:[C]1([C][C][N][C]1)[O];87.0644:[C]1([C][C][N][C]1)[O];96.0455:[C]1[C][C]([C]=O)[N][C]1;98.0491:[C]1[C][C]([C]=O)[N][C]1;104.0588:[c]1[c][c]c([c][c]1)[N][C];114.0557:[C]1([C][C]([C]=O)[N][C]1)[O];115.0544:[C]1([C][C]([C]=O)[N][C]1)[O];117.0571:[c]1[c][c]c([c][c]1)N([C])[C];118.0654:[c]1[c][c]c([c][c]1)N([C])[C];119.0721:[c]1[c][c]c([c][c]1)N([C])[C];120.0813:[c]1[c][c]c([c][c]1)N([C])[C];124.0648:[C]1[C][C](C([N][C])=O)[N][C]1;126.0433:C([C])(N1[C][C]([C][C]1)[O])=O;128.0504:C([C])([N][C]C([N][C])=O)=O;141.0691:C([C])(N1[C][C][C][C]1[C]=O)=O;143.0857:[C]1([C][C](C([N][C])=O)[N][C]1)[O];144.0821:[C]1([C][C](C([N][C])=O)[N][C]1)[O];146.0601:[c]([c])c([c][c][c])N([C])C([C])=O;148.0769:[c]1[c][c][c]c([c]1)O[C]([C][C])[C];151.0518:[c]1[c][c]c(c([c]1)[O])N([C])[C]=O;152.0592:C([C])(N1[C][C][C][C]1C([N])=O)=O;153.0674:C([C])(N1[C][C][C][C]1C([N])=O)=O;162.0913:[c]1[c][c][c]c([c]1)O[C]2[C][C][N][C]2;168.0814:C([C])(N1[C][C][C][C]1C([N][C])=O)=O;169.0614:C([C])(N1[C][C]([C][C]1C([N])=O)[O])=O;170.0692:C([C])(N1[C][C]([C][C]1C([N])=O)[O])=O;170.0966:C([C])(N1[C][C][C][C]1C([N][C])=O)=O;215.1185:[c]1[c][c]c(c([c]1)O[C]2[C][C]N([C]2)[C][C])[N][C];216.1219:[c]1[c][c]c(c([c]1)O[C]2[C][C]N([C]2)[C][C])[N][C];217.1237:[c]1[c][c]c(c([c]1)O[C]2[C][C]N([C]2)[C][C])[N][C];233.1291:[c]1[c][c]c(c([c]1)O[C]2[C][C]N([C]2)C([C])=O)[N][C];234.1356:[c]1[c][c]c(c([c]1)O[C]2[C][C]N([C]2)C([C])=O)[N][C];243.1129:[c]1[c][c]c([c][c]1)N([C])C([C]2[C][C][C]N2C([C])=O)=O 260.116092372 CNP0014820 C14H16N2O3 68.05:[C4H6N]+;69.056:[C4H6N]+H+;70.0655:[C4H6N+H]+H+;71.0369:[C3H5NO]+;86.0603:[C4H6NO+H]+H+;87.0644:[C4H6NO+2H]+H+;96.0455:[C5H6NO]+;98.0491:[C5H6NO+H]+H+;104.0588:[C7H7N-H]+;114.0557:[C5H6NO2+H]+H+;115.0544:[C5H6NO2+2H]+H+;117.0571:[C8H7N]+;118.0654:[C8H7N]+H+;119.0721:[C8H7N+H]+H+;120.0813:[C8H7N+2H]+H+;124.0648:[C6H9N2O-H]+;126.0433:[C6H9NO2-H]+;128.0504:[C5H7N2O2]+H+;141.0691:[C7H9NO2+H]+H+;143.0857:[C6H9N2O2+H]+H+;144.0821:[C6H9N2O2+2H]+H+;146.0601:[C9H8NO]+;148.0769:[C10H10O+H]+H+;151.0518:[C8H7NO2+H]+H+;152.0592:[C7H9N2O2-H]+;153.0674:[C7H9N2O2]+;162.0913:[C10H10NO+H]+H+;168.0814:[C8H12N2O2]+;169.0614:[C7H9N2O3]+;170.0692:[C7H9N2O3]+H+;170.0966:[C8H12N2O2+H]+H+;215.1185:[C13H16N2O-H]+;216.1219:[C13H16N2O]+;217.1237:[C13H16N2O]+H+;233.1291:[C13H16N2O2]+H+;234.1356:[C13H16N2O2+H]+H+;243.1129:[C14H16N2O2-H]+ UHFFFAOYSA DGUPAIVSGOTCKF 277.98659653281965 68.05_91.6;69.056_6.4;70.0655_13.1;71.0369_4.9;86.0603_309.2;87.0644_21.4;96.0455_6.7;98.0491_9.4;104.0588_17.8;114.0557_19.0;115.0544_5.9;117.0571_5.0;118.0654_5.0;119.0721_8.4;120.0813_999.0;124.0648_5.8;126.0433_5.8;128.0504_5.1;141.0691_5.1;143.0857_6.9;144.0821_5.4;146.0601_17.8;148.0769_17.8;151.0518_6.7;152.0592_10.3;153.0674_8.0;162.0913_5.0;168.0814_9.2;169.0614_15.5;170.0692_82.1;170.0966_57.1;215.1185_273.5;216.1219_58.3;217.1237_6.9;233.1291_104.7;234.1356_7.7;243.1129_29.7 37 55 376 376_CNP0014820 0.7216923304755876 0.6945274802092805 InChI=1S/C14H16N2O3/c17-13-14(18,9-5-1-3-7-11(9)15-13)10-6-2-4-8-12(10)16-19/h1,3,5,7,10,18-19H,2,4,6,8H2,(H,15,17) 918.0;1018.0;1118.0;696.0;696.0;796.0;1244.0;796.0;1256.0;1349.0;1449.0;918.0;1449.0;1449.0;696.0;796.0;1256.0;1449.0;1183.0;1183.0;1266.0;1757.0;975.0;1061.0;961.0;1266.0;1366.0;2342.0;2649.0;1383.0;1531.0;1631.0;1061.0;222.0 2 68.05:[C]([C])[C][C]=[N];69.056:[C]([C])[C][C]=[N];70.0655:[C]([C])[C][C]=[N];71.0369:[C]([C])[C]=N[O];86.0603:[C]([C])[C][C]=N[O];87.0644:[C]([C])[C][C]=N[O];96.0455:[C]([C])C([C][C])=N[O];98.0491:[C]([C][C])[C][C]=N[O];104.0588:[c]1[c][c][c]c([c]1)N=[C];114.0557:[C]([C])[C][C](C(=[N])[O])[O];115.0544:[C]([C])[C][C](C(=[N])[O])[O];124.0648:[C]1[C][C][C](C([C]1)=[N])[C][O];126.0433:[C][C][C][C][C](C(=[N])[O])[O];131.0498:[c]1[c][c]c([c][c]1)[C]([C][C])[O];141.0691:[C]1[C][C][C](C([C]1)=N[O])[C][O];143.0857:[C]1[C][C][C](C([C]1)=N[O])[C][O];146.0601:[c]1[c][c]c2c([c]1)N=[C]C2([C])[O];148.0769:[c]1[c][c]c([c][c]1)[C]([C][C][C])[O];151.0518:[C]1[C][C][C](C([C]1)=[N])[C]([C][O])[O];152.0592:[C]1[C][C][C](C([C]1)=[N])[C]([C][O])[O];153.0674:[C]1[C][C][C]([C][C]1)[C](C(=[N])[O])[O];162.0913:[c]1[c][c]c(c([c]1)[N])[C]([C][C][C])[O];168.0814:[C]1[C][C][C](C([C]1)=[N])[C](C(=[N])[O])[O];169.0614:[C]1[C][C][C](C([C]1)=N[O])[C]([C][O])[O];170.0692:[C]1[C][C][C](C([C]1)=N[O])[C]([C][O])[O];187.1235:[c]1[c][c]c([c][c]1)[C]([C]2[C][C][C][C][C]2)[O];188.1267:[c]1[c][c]c([c][c]1)[C]([C]2[C][C][C][C][C]2)[O];197.1078:[C]1[C][C][C](C([C]1)=N[O])C([c][c])([C][O])[O];198.1141:[C]1[C][C][C](C([C]1)=N[O])C([c][c])([C][O])[O];215.1185:[c]1[c][c]c(c([c]1)[N])[C]([C]2[C][C][C][C]C2=[N])[O];216.1219:[c]1[c][c]c([c][c]1)C([C]2[C][C][C][C][C]2)([C][O])[O];217.1237:[c]1[c][c]c([c][c]1)C([C]2[C][C][C][C][C]2)([C][O])[O];233.1291:[c]1[c][c]c(c([c]1)[N])[C]([C]2[C][C][C][C]C2=N[O])[O];243.1129:[c]1[c][c]c2c([c]1)N=C(C2([C]3[C][C][C][C]C3=[N])[O])[O] 260.116092372 CNP0076421 C14H16N2O3 68.05:[C4H5N]+H+;69.056:[C4H5N+H]+H+;70.0655:[C4H5N+2H]+H+;71.0369:[C3H5NO]+;86.0603:[C4H7NO]+H+;87.0644:[C4H7NO+H]+H+;96.0455:[C5H8NO-2H]+;98.0491:[C5H9NO-H]+;104.0588:[C7H3N+2H]+H+;114.0557:[C5H7NO2]+H+;115.0544:[C5H7NO2+H]+H+;124.0648:[C7H9NO]+H+;126.0433:[C6H9NO2-H]+;131.0498:[C9H8O-H]+;141.0691:[C7H11NO2]+;143.0857:[C7H11NO2+H]+H+;146.0601:[C9H5NO+2H]+H+;148.0769:[C10H10O+H]+H+;151.0518:[C8H9NO2]+;152.0592:[C8H9NO2]+H+;153.0674:[C8H11NO2]+;162.0913:[C10H10NO+H]+H+;168.0814:[C8H10N2O2+H]+H+;169.0614:[C8H12NO3-H]+;170.0692:[C8H12NO3]+;187.1235:[C13H14O]+H+;188.1267:[C13H14O+H]+H+;197.1078:[C10H12NO3+2H]+H+;198.1141:[C10H13NO3+2H]+H+;215.1185:[C13H12N2O+2H]+H+;216.1219:[C14H15O2]+H+;217.1237:[C14H15O2+H]+H+;233.1291:[C13H15N2O2+H]+H+;243.1129:[C14H14N2O2]+H+ UHFFFAOYSA OJIYDUKNRZAATI 276.5034346097494 68.05_91.6;69.056_6.4;70.0655_13.1;71.0369_4.9;86.0603_309.2;87.0644_21.4;96.0455_6.7;98.0491_9.4;104.0588_17.8;114.0557_19.0;115.0544_5.9;124.0648_5.8;126.0433_5.8;131.0498_5.8;141.0691_5.1;143.0857_6.9;146.0601_17.8;148.0769_17.8;151.0518_6.7;152.0592_10.3;153.0674_8.0;162.0913_5.0;168.0814_9.2;169.0614_15.5;170.0692_82.1;187.1235_249.8;188.1267_27.4;197.1078_13.1;198.1141_5.4;215.1185_273.5;216.1219_58.3;217.1237_6.9;233.1291_104.7;243.1129_29.7 34 55 376 376_CNP0076421 0.7209369269057632 0.6770819434522796 InChI=1S/C14H16N2O3/c1-3-14(4-2)11(17)15-13(19)16(12(14)18)10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3,(H,15,17,19) 2034.0;1101.0;1201.0;1201.0;1001.0;1353.0;1058.0;1158.0;1761.0;970.0;958.0;610.0;710.0;2077.0;970.0;970.0;1070.0;1115.0;1101.0;865.0;610.0;610.0;1248.0;2342.0;970.0;1070.0;1170.0;610.0;710.0;360.0 2 68.05:[c]([c])c([c])[N];86.0603:[C]([C])[C]C(=[N])[O];87.0644:[C]([C])[C]C(=[N])[O];96.0455:[C]([C])[C]([C])C(=[N])[O];98.0491:[C]([C])[C]([C])C(=[N])[O];104.0588:[c]1[c][c][c]c([c]1)[N][C];114.0557:[C]([C])[C](C(=[N])[O])[C]=O;115.0544:[C]([C])[C](C(=[N])[O])[C]=O;119.0721:[c]1[c][c][c]c([c]1)[N][C][N];124.0648:[C]([C])C([C][C])([C]=[N])[C]=O;126.0433:[C]([C])C([C])(C(=[N])[O])[C]=O;141.0691:[C]([C])C([C][C])(C(=[N])[O])[C]=O;143.0857:[C]([C])C([C][C])(C(=[N])[O])[C]=O;148.0769:[C]([C])[C]([C][C])C([N][c][c][c])=O;151.0518:[C]([C])C([C][C])([C]=N[C]=O)[C]=O;152.0592:[C]([C])C([C][C])([C]=N[C]=O)[C]=O;153.0674:[C]([C])C([C][C])([C]=N[C]=O)[C]=O;158.0963:[C]([C])C([C][C])(C(=[N])[O])C([N])=O;162.0913:[C]([C])[C]C([N]c1[c][c][c][c][c]1)=O;168.0814:[C]([C])C1([C][C])[C]=NC([N]C1=O)=O;169.0614:[C]([C])C([C][C])(C(=N[C]=O)[O])[C]=O;170.0692:[C]([C])C([C][C])(C(=N[C]=O)[O])[C]=O;170.0966:[C]([C])C1([C][C])C(=NC([N][C]1)=O)[O];197.1078:[C]([C])C([C][C])([C][O])C(N([c][c])[C]=O)=O;215.1185:[C]([C])C([C][C])([C]=[N])C([N]c1[c][c][c][c][c]1)=O;216.1219:[C]([C])C([C][C])([C]=[N])C([N]c1[c][c][c][c][c]1)=O;217.1237:[C]([C])C([C][C])([C]=[N])C([N]c1[c][c][c][c][c]1)=O;233.1291:[C]([C])C([C][C])(C(=[N])[O])C([N]c1[c][c][c][c][c]1)=O;234.1356:[C]([C])C([C][C])(C(=[N])[O])C([N]c1[c][c][c][c][c]1)=O;243.1129:[C]([C])C1([C][C])[C]=NC(N(c2[c][c][c][c][c]2)C1=O)=O 260.116092372 CNP0071236 C14H16N2O3 68.05:[C4H3N+2H]+H+;86.0603:[C4H6NO+H]+H+;87.0644:[C4H6NO+2H]+H+;96.0455:[C5H8NO-2H]+;98.0491:[C5H8NO]+;104.0588:[C7H5N]+H+;114.0557:[C5H6NO2+H]+H+;115.0544:[C5H6NO2+2H]+H+;119.0721:[C7H5N2+H]+H+;124.0648:[C7H9NO]+H+;126.0433:[C6H8NO2]+;141.0691:[C7H11NO2]+;143.0857:[C7H11NO2+H]+H+;148.0769:[C9H12NO-2H]+;151.0518:[C8H9NO2]+;152.0592:[C8H9NO2]+H+;153.0674:[C8H9NO2+H]+H+;158.0963:[C7H11N2O2+2H]+H+;162.0913:[C10H10NO+H]+H+;168.0814:[C8H9N2O2+2H]+H+;169.0614:[C8H11NO3]+;170.0692:[C8H11NO3]+H+;170.0966:[C8H11N2O2+2H]+H+;197.1078:[C10H12NO3+2H]+H+;215.1185:[C13H14N2O]+H+;216.1219:[C13H14N2O+H]+H+;217.1237:[C13H14N2O+2H]+H+;233.1291:[C13H16N2O2]+H+;234.1356:[C13H16N2O2+H]+H+;243.1129:[C14H14N2O2]+H+ UHFFFAOYSA ILORKHQGIMGDFN 269.5580638801883 68.05_91.6;86.0603_309.2;87.0644_21.4;96.0455_6.7;98.0491_9.4;104.0588_17.8;114.0557_19.0;115.0544_5.9;119.0721_8.4;124.0648_5.8;126.0433_5.8;141.0691_5.1;143.0857_6.9;148.0769_17.8;151.0518_6.7;152.0592_10.3;153.0674_8.0;158.0963_25.0;162.0913_5.0;168.0814_9.2;169.0614_15.5;170.0692_82.1;170.0966_57.1;197.1078_13.1;215.1185_273.5;216.1219_58.3;217.1237_6.9;233.1291_104.7;234.1356_7.7;243.1129_29.7 30 55 376 376_CNP0071236 0.7153273523531014 0.6485063244806976 InChI=1S/C14H16N2O3/c1-9(17)16-13(14(18)19-2)7-10-8-15-12-6-4-3-5-11(10)12/h3-6,8,13,15H,7H2,1-2H3,(H,16,17) 2548.0;2648.0;696.0;696.0;796.0;1773.0;1672.0;1572.0;1161.0;1224.0;1773.0;808.0;908.0;348.0;1291.0;448.0;1672.0;1772.0;1673.0;708.0;348.0;348.0;448.0;853.0;2038.0;653.0;1529.0;1585.0;1585.0;1685.0;765.0;665.0;2068.0;2648.0;1303.0;2067.0;2167.0;360.0 2 68.05:[c]([c])[c]n[c];69.056:[c]([c])[c]n[c];71.0369:C([C])(=N[C])[O];86.0603:C([C])(=N[C][C])[O];87.0644:C([C])(=N[C][C])[O];91.0552:[c]1[c][c]c([c])[c][c]1;96.0455:C([C])(=N[C][C][c])[O];98.0491:C([C])(=N[C][C][c])[O];103.0547:[C]([C])(C(=O)O[C])[N];104.0588:[c]1[c][c][c]c([c]1)n[c];105.0712:[c]1[c][c]c([c][C])[c][c]1;114.0557:C([C])(=N[C]([C])[C]=O)[O];115.0544:C([C])(=N[C]([C])[C]=O)[O];117.0571:[c]1[c][c]c2[c][c]nc2[c]1;117.0724:C([C])(=N[C][C]O[C])[O];118.0654:[c]1[c][c]c2[c][c]nc2[c]1;119.0721:[c]([c])c1c([c])c([C])[c]n1;120.0813:[c]([c])c1c([c])c([C])[c]n1;124.0648:C([C])(=N[C][C][c][c][n])[O];126.0433:[C]([C])=N[C]([C])C(=O)O[C];130.0652:[c]1[c][c]c2c([C])[c]nc2[c]1;131.0498:C([C])(=N[C]C(=O)O[C])[O];132.0807:[c]1[c][c]c2c([C])[c]nc2[c]1;141.0691:[c]1[c][c]c2c([C][C])[c]nc2[c]1;143.0857:[c]([C][C](C(=O)O[C])[N])[c][n];144.0821:[c]1[c][c]c2c([C][C])[c]nc2[c]1;151.0518:c1([C][C]C(=O)O[C])[c]n[c][c]1;152.0592:[C]([C])=N[C]([C][c][c])C(=O)O[C];153.0674:C([C])(=N[C]([C][c][c][n])[C]=O)[O];168.0814:[C]([C])=N[C]([C][c][c][n])C(=O)O[C];169.0614:[c]1[c][c]c2c([C][C][C]=O)[c]nc2[c]1;170.0692:[c]1[c][c]c2c([C][C][C]=O)[c]nc2[c]1;170.0966:C([C])(=N[C]([C][c][c][n])[C]O[C])[O];197.1078:[c]([c])[c][c][C][C](C(=O)O[C])N=C([C])[O];215.1185:[c]1[c][c]c2c([C][C]([C])N=C([C])[O])[c]nc2[c]1;233.1291:[c]([c])c1c([c])c([C][C]([C]O[C])N=C([C])[O])[c]n1;234.1356:[c]([c])c1c([c])c([C][C]([C]O[C])N=C([C])[O])[c]n1;243.1129:[c]1[c][c]c2c([C][C](C(=O)O[C])N=[C][C])[c]nc2[c]1 260.116092372 CNP0071002 C14H16N2O3 68.05:[C4H4N+H]+H+;69.056:[C4H4N+2H]+H+;71.0369:[C3H5NO]+;86.0603:[C4H7NO]+H+;87.0644:[C4H7NO+H]+H+;91.0552:[C7H4+2H]+H+;96.0455:[C5H7NO-H]+;98.0491:[C5H7NO]+H+;103.0547:[C4H6NO2+2H]+H+;104.0588:[C7H6N]+;105.0712:[C8H6+2H]+H+;114.0557:[C5H6NO2+H]+H+;115.0544:[C5H6NO2+2H]+H+;117.0571:[C8H6N]+H+;117.0724:[C5H8NO2+2H]+H+;118.0654:[C8H6N+H]+H+;119.0721:[C8H7N+H]+H+;120.0813:[C8H7N+2H]+H+;124.0648:[C6H9N2O-H]+;126.0433:[C6H8NO2]+;130.0652:[C9H8N]+;131.0498:[C5H8NO3]+H+;132.0807:[C9H8N+H]+H+;141.0691:[C10H9N-2H]+;143.0857:[C6H8N2O2+2H]+H+;144.0821:[C10H9N]+H+;151.0518:[C8H8NO2]+H+;152.0592:[C8H9NO2]+H+;153.0674:[C7H8N2O2]+H+;168.0814:[C8H10N2O2+H]+H+;169.0614:[C11H8NO-H]+;170.0692:[C11H8NO]+;170.0966:[C8H12N2O2+H]+H+;197.1078:[C10H12NO3+2H]+H+;215.1185:[C13H12N2O+2H]+H+;233.1291:[C13H15N2O2+H]+H+;234.1356:[C13H15N2O2+2H]+H+;243.1129:[C14H14N2O2]+H+ UHFFFAOYSA XZECNVJPYDPBAM 258.1816143992245 68.05_91.6;69.056_6.4;71.0369_4.9;86.0603_309.2;87.0644_21.4;91.0552_51.1;96.0455_6.7;98.0491_9.4;103.0547_154.6;104.0588_17.8;105.0712_9.0;114.0557_19.0;115.0544_5.9;117.0571_5.0;117.0724_5.2;118.0654_5.0;119.0721_8.4;120.0813_999.0;124.0648_5.8;126.0433_5.8;130.0652_6.5;131.0498_5.8;132.0807_6.4;141.0691_5.1;143.0857_6.9;144.0821_5.4;151.0518_6.7;152.0592_10.3;153.0674_8.0;168.0814_9.2;169.0614_15.5;170.0692_82.1;170.0966_57.1;197.1078_13.1;215.1185_273.5;233.1291_104.7;234.1356_7.7;243.1129_29.7 38 55 376 376_CNP0071002 0.7422449808065539 0.6457696823590366 InChI=1S/C14H16N2O3/c1-10(2)14(18)19-8-7-16-9-15-12-6-4-3-5-11(12)13(16)17/h3-6,9-10H,7-8H2,1-2H3 2341.0;1013.0;1521.0;1070.0;1553.0;1013.0;653.0;958.0;958.0;1453.0;1158.0;1553.0;1058.0;1784.0;1366.0;1001.0;958.0;918.0;1158.0;970.0;1070.0;1584.0;1684.0;1784.0;710.0;1478.0;1396.0;1001.0;961.0;1496.0;2034.0;2341.0;1496.0;1396.0;1396.0;653.0;753.0;843.0 2 68.05:[c]([c])[c]n[c];71.0369:[C][C]nc=O;86.0603:[C][C]n([c])c=O;87.0644:[C]([C]n[c][n])[O];91.0552:[c]1[c][c]c([c][c]1)[c];98.0491:[C][C]n([c][n])c=O;104.0588:[c]1[c][c][c]c([c]1)n[c];114.0557:[C]([C][n])OC([C][C])=O;115.0544:[C]([C][n])OC([C][C])=O;117.0571:[c]1[c][c]c(c([c]1)n[c])[c];117.0724:[C]([C][n])OC([C][C])=O;118.0654:[c]1[c][c]c(c([c]1)n[c])[c];119.0721:[c]1[c][c][c]c([c]1)n[c][n];124.0648:[C][C]n1[c]n[c][c]c1=O;126.0433:[C]([C]n[c])OC([C][C])=O;131.0498:[c]1[c][c][c]c([c]1)n[c]n[C];141.0691:[C]([C]n[c][n])OC([C][C])=O;143.0857:[C]([C]n[c])OC([C]([C])[C])=O;144.0821:[C]([C]n[c][n])OC([C][C])=O;146.0601:[c]1[c][c]c([c][c]1)c(n[C][C])=O;148.0769:[c]1[c][c]c([c][c]1)c(n[C][C])=O;151.0518:[C]([C]n1[c]n[c]c([c])c1=O)[O];152.0592:[C]([C]n1[c]n[c]c([c])c1=O)[O];153.0674:[C]([C]n1[c]n[c]c([c])c1=O)[O];158.0963:[C]([C]n[c][n])OC([C]([C])[C])=O;162.0913:[c]1[c][c]c([c][c]1)c(n([C][C])[c])=O;168.0814:[C]([C]n([c][n])[c])OC([C]([C])[C])=O;169.0614:[C]([C]n([c][n])c=O)OC([C][C])=O;170.0692:[C]([C]n([c])c=O)OC([C]([C])[C])=O;170.0966:[C]([C]n([c][n])[c])OC([C]([C])[C])=O;197.1078:[C]([C]nc(c([c])[c])=O)OC([C]([C])[C])=O;198.1141:[c]([c])[c]c(n[C][C]OC([C]([C])[C])=O)=O;215.1185:[c]1[c][c][c]c([c]1)n[c]n[C][C]O[C][C]([C])[C];216.1219:[c]1[c][c][c]c([c]1)n[c]n[C][C]O[C][C]([C])[C];217.1237:[c]1[c][c][c]c([c]1)n[c]n[C][C]O[C][C]([C])[C];233.1291:[c]1[c][c][c]c([c]1)n[c]n[C][C]OC([C]([C])[C])=O;234.1356:[c]1[c][c][c]c([c]1)n[c]n[C][C]OC([C]([C])[C])=O;243.1129:[c]1[c][c]c2c([c]1)n[c]n([C][C]OC([C]([C])[C])=O)[c]2 260.116092372 CNP0396702 C14H16N2O3 68.05:[C4H3N+2H]+H+;71.0369:[C3H4NO]+H+;86.0603:[C4H5NO+2H]+H+;87.0644:[C3H5N2O+H]+H+;91.0552:[C7H4+2H]+H+;98.0491:[C4H5N2O]+H+;104.0588:[C7H5N]+H+;114.0557:[C5H8NO2]+;115.0544:[C5H8NO2]+H+;117.0571:[C8H5N+H]+H+;117.0724:[C5H8NO2+2H]+H+;118.0654:[C8H5N+2H]+H+;119.0721:[C7H5N2+H]+H+;124.0648:[C6H5N2O+2H]+H+;126.0433:[C6H9NO2-H]+;131.0498:[C8H7N2]+;141.0691:[C6H9N2O2]+;143.0857:[C7H12NO2]+H+;144.0821:[C6H9N2O2+2H]+H+;146.0601:[C9H8NO]+;148.0769:[C9H8NO+H]+H+;151.0518:[C7H6N2O2]+H+;152.0592:[C7H6N2O2+H]+H+;153.0674:[C7H6N2O2+2H]+H+;158.0963:[C7H12N2O2+H]+H+;162.0913:[C10H9NO+2H]+H+;168.0814:[C8H12N2O2]+;169.0614:[C7H9N2O3]+;170.0692:[C8H12NO3]+;170.0966:[C8H12N2O2+H]+H+;197.1078:[C10H12NO3+2H]+H+;198.1141:[C10H13NO3+2H]+H+;215.1185:[C13H16N2O-H]+;216.1219:[C13H16N2O]+;217.1237:[C13H16N2O]+H+;233.1291:[C13H16N2O2]+H+;234.1356:[C13H16N2O2+H]+H+;243.1129:[C14H16N2O2-H]+ UHFFFAOYSA DXZNCVRUZDRWLR 257.09210971078664 68.05_91.6;71.0369_4.9;86.0603_309.2;87.0644_21.4;91.0552_51.1;98.0491_9.4;104.0588_17.8;114.0557_19.0;115.0544_5.9;117.0571_5.0;117.0724_5.2;118.0654_5.0;119.0721_8.4;124.0648_5.8;126.0433_5.8;131.0498_5.8;141.0691_5.1;143.0857_6.9;144.0821_5.4;146.0601_17.8;148.0769_17.8;151.0518_6.7;152.0592_10.3;153.0674_8.0;158.0963_25.0;162.0913_5.0;168.0814_9.2;169.0614_15.5;170.0692_82.1;170.0966_57.1;197.1078_13.1;198.1141_5.4;215.1185_273.5;216.1219_58.3;217.1237_6.9;233.1291_104.7;234.1356_7.7;243.1129_29.7 38 55 376 376_CNP0396702 0.6939110395270599 0.630309067326998 InChI=1S/C14H16N2O3/c1-9(14(18)19-3)15-13(17)11-8-16(2)12-7-5-4-6-10(11)12/h4-9H,1-3H3,(H,15,17) 2448.0;2548.0;2648.0;696.0;1356.0;1456.0;1773.0;1573.0;1530.0;713.0;1325.0;808.0;908.0;753.0;1291.0;853.0;1224.0;1324.0;1673.0;1684.0;348.0;348.0;448.0;973.0;1018.0;1937.0;1685.0;1585.0;1585.0;1773.0;1685.0;1530.0;1530.0;2068.0;1303.0;2067.0;2167.0;360.0 2 68.05:[c]([c])n([C])[c];69.056:[c]([c])n([C])[c];70.0655:[c]([c])n([C])[c];71.0369:[C]([C])N=[C][O];86.0603:[C]([C])([C]O[C])[N];87.0644:[C]([C])([C]O[C])[N];91.0552:[c]1[c][c]c([c])[c][c]1;96.0455:[C]([C])N=C([c][c])[O];98.0491:[c]([c]n[C])C(=[N])[O];103.0547:[C]([C])(C(=O)O[C])[N];104.0588:[c]1[c][c][c]c([c]1)n[C];114.0557:[C]([C])(C(=O)O[C])N=[C];115.0544:[C]([C])(C(=O)O[C])N=[C];117.0571:[c]1[c][c]c2[c][c]nc2[c]1;117.0724:[C]([C])([C]O[C])N=[C][O];118.0654:[c]1[c][c]c2[c][c]nc2[c]1;119.0721:[c]1[c][c][c]c([c]1)n([C])[c];120.0813:[c]1[c][c][c]c([c]1)n([C])[c];124.0648:[C]([C])N=C([c][c]n[C])[O];126.0433:[C]([C])(C(=O)O[C])N=[C][c];130.0652:[c]1[c][c]c2[c][c]n([C])c2[c]1;131.0498:[C]([C])(C(=O)O[C])N=[C][O];132.0807:[c]1[c][c]c2[c][c]n([C])c2[c]1;141.0691:[c]1[c][c]c2c([c]n([C])c2[c]1)[C];146.0601:[c]1[c][c]c2c([c]nc2[c]1)[C][O];148.0769:[c]([c])c1c([c])c([c]n1[C])[C][O];151.0518:[C]([C])([C]=O)N=C([c][c]n[C])[O];152.0592:[C]([C])([C]=O)N=C([c][c]n[C])[O];153.0674:[C]([C])([C]=O)N=C([c][c]n[C])[O];162.0913:[c]1[c][c]c([c]C(=N[C][C])[O])[c][c]1;168.0814:[C]([C])(C(=O)O[C])N=[C][c][c]n[C];169.0614:[C]([C])(C(=O)O[C])N=C([c][c][n])[O];170.0692:[C]([C])(C(=O)O[C])N=C([c][c][n])[O];170.0966:[C]([C])([C]O[C])N=C([c][c]n[C])[O];215.1185:[c]1[c][c]c2c([c]n([C])c2[c]1)C(=N[C]([C])[C])[O];233.1291:[c]([c])c1c([c])c([c]n1[C])C(=N[C]([C])[C]O[C])[O];234.1356:[c]([c])c1c([c])c([c]n1[C])C(=N[C]([C])[C]O[C])[O];243.1129:[c]1[c][c]c2c([c]n([C])c2[c]1)[C]=N[C]([C])C(=O)O[C] 260.116092372 CNP0270702 C14H16N2O3 68.05:[C4H5N]+H+;69.056:[C4H5N+H]+H+;70.0655:[C4H5N+2H]+H+;71.0369:[C3H5NO]+;86.0603:[C4H7NO]+H+;87.0644:[C4H7NO+H]+H+;91.0552:[C7H4+2H]+H+;96.0455:[C5H6NO]+;98.0491:[C4H5N2O]+H+;103.0547:[C4H7NO2+H]+H+;104.0588:[C7H7N-H]+;114.0557:[C5H6NO2+H]+H+;115.0544:[C5H6NO2+2H]+H+;117.0571:[C8H5N+H]+H+;117.0724:[C5H8NO2+2H]+H+;118.0654:[C8H5N+2H]+H+;119.0721:[C8H8N]+H+;120.0813:[C8H8N+H]+H+;124.0648:[C6H9N2O-H]+;126.0433:[C6H6NO2+H]+H+;130.0652:[C9H8N]+;131.0498:[C5H8NO3]+H+;132.0807:[C9H8N+H]+H+;141.0691:[C10H6N]+H+;146.0601:[C9H6NO+H]+H+;148.0769:[C9H8NO+H]+H+;151.0518:[C7H8N2O2-H]+;152.0592:[C7H8N2O2]+;153.0674:[C7H8N2O2]+H+;162.0913:[C10H9NO+2H]+H+;168.0814:[C8H10N2O2+H]+H+;169.0614:[C7H9N2O3]+;170.0692:[C7H9N2O3]+H+;170.0966:[C8H12N2O2+H]+H+;215.1185:[C13H12N2O+2H]+H+;233.1291:[C13H15N2O2+H]+H+;234.1356:[C13H15N2O2+2H]+H+;243.1129:[C14H14N2O2]+H+ UHFFFAOYSA SLCBEXWPVMWHLJ 250.93697074313965 68.05_91.6;69.056_6.4;70.0655_13.1;71.0369_4.9;86.0603_309.2;87.0644_21.4;91.0552_51.1;96.0455_6.7;98.0491_9.4;103.0547_154.6;104.0588_17.8;114.0557_19.0;115.0544_5.9;117.0571_5.0;117.0724_5.2;118.0654_5.0;119.0721_8.4;120.0813_999.0;124.0648_5.8;126.0433_5.8;130.0652_6.5;131.0498_5.8;132.0807_6.4;141.0691_5.1;146.0601_17.8;148.0769_17.8;151.0518_6.7;152.0592_10.3;153.0674_8.0;162.0913_5.0;168.0814_9.2;169.0614_15.5;170.0692_82.1;170.0966_57.1;215.1185_273.5;233.1291_104.7;234.1356_7.7;243.1129_29.7 38 55 376 376_CNP0270702 0.7002824217069401 0.6295472469328918 InChI=1S/C14H16N2O3/c1-14(2,3)19-13(18)16-11-6-4-5-9-7-10(8-17)15-12(9)11/h4-8,15H,1-3H3,(H,16,18) 2037.0;1325.0;1730.0;865.0;665.0;753.0;1530.0;1838.0;1572.0;405.0;753.0;305.0;853.0;1938.0;1584.0;1248.0;1048.0;1148.0;1061.0;1224.0;1324.0;405.0;1684.0;1672.0;1572.0;1324.0;2649.0;2449.0;2549.0;808.0;908.0;448.0;2167.0;360.0 2 68.05:[c][c][c][c][N];71.0369:c([c])([C]=O)[n];91.0552:[c]1[c][c][c][c]c1[c];96.0455:C([C])([C])([C])O[C]=[N];98.0491:C([C])([C])([C])O[C]=[N];103.0547:[C]([C])([C])OC(=[N])[O];104.0588:[c]1[c][c][c]c(c1[c])[n];105.0457:[c]1[c][c]c(c([c]1)[n])[N];114.0557:[C]([C])([C])OC(=N[c])[O];115.0544:C([C])([C])([C])OC(=[N])[O];117.0571:[c]1[c][c][c]c2c1[c][c]n2;117.0724:C([C])([C])([C])OC(=[N])[O];118.0654:[c]1[c][c][c]c2c1[c][c]n2;119.0721:[c]1[c][c]c(c(c1[c])[n])[N];124.0648:[c]([c])N=[C]OC([C])([C])[C];126.0433:[c]1[c][c][c]c2c1[c]c([C])n2;128.0504:[c]1[c][c][c]c2c1[c]c([C])n2;130.0652:[c]1[c][c][c]c2c1[c]c([C])n2;131.0498:[c]1[c][c]c(c2c1[c][c]n2)[N];141.0691:[c]([c])N=C([O])OC([C])([C])[C];143.0857:[c]([c])N=C([O])OC([C])([C])[C];146.0601:[c]1[c][c][c]c2c1[c]c([C]=O)n2;148.0769:[c][c][c][c]N=[C]OC([C])([C])[C];151.0518:[c][c][c][c]N=C([O])O[C]([C])[C];152.0592:[c][c][c][c]N=C([O])O[C]([C])[C];153.0674:[c]([c])[c]N=C([O])OC([C])([C])[C];158.0963:[c]([c]N=C([O])OC([C])([C])[C])[n];168.0814:c([c])([c][n])N=C([O])OC([C])([C])[C];170.0966:c([c])([c][n])N=C([O])OC([C])([C])[C];215.1185:[c]1[c][c]c(c2c1[c][c]n2)N=[C]OC([C])([C])[C];216.1219:[c]1[c][c]c(c2c1[c][c]n2)N=[C]OC([C])([C])[C];233.1291:[c]1[c][c]c(c2c1[c][c]n2)N=C([O])OC([C])([C])[C];234.1356:c1([c])[c]c([C])nc1c([c])N=C([O])OC([C])([C])[C];243.1129:[c]1[c][c]c(c2c1[c]c([C]=O)n2)N=[C]OC([C])([C])[C] 260.116092372 CNP0273871 C14H16N2O3 68.05:[C4H3N+2H]+H+;71.0369:[C3H3NO+H]+H+;91.0552:[C7H4+2H]+H+;96.0455:[C5H8NO-2H]+;98.0491:[C5H8NO]+;103.0547:[C4H7NO2+H]+H+;104.0588:[C7H5N]+H+;105.0457:[C6H4N2]+H+;114.0557:[C5H7NO2]+H+;115.0544:[C5H10NO2-H]+;117.0571:[C8H5N+H]+H+;117.0724:[C5H10NO2]+H+;118.0654:[C8H5N+2H]+H+;119.0721:[C7H5N2+H]+H+;124.0648:[C7H9NO]+H+;126.0433:[C9H6N-2H]+;128.0504:[C9H6N]+;130.0652:[C9H6N+H]+H+;131.0498:[C8H5N2+H]+H+;141.0691:[C7H11NO2]+;143.0857:[C7H11NO2+H]+H+;146.0601:[C9H6NO+H]+H+;148.0769:[C9H11NO-H]+;151.0518:[C8H10NO2-H]+;152.0592:[C8H10NO2]+;153.0674:[C8H12NO2-H]+;158.0963:[C7H11N2O2+2H]+H+;168.0814:[C8H12N2O2]+;170.0966:[C8H12N2O2+H]+H+;215.1185:[C13H13N2O+H]+H+;216.1219:[C13H13N2O+2H]+H+;233.1291:[C13H15N2O2+H]+H+;234.1356:[C13H15N2O2+2H]+H+;243.1129:[C14H14N2O2]+H+ UHFFFAOYSA UEKVIPKRDYCBKA 250.6336768324903 68.05_91.6;71.0369_4.9;91.0552_51.1;96.0455_6.7;98.0491_9.4;103.0547_154.6;104.0588_17.8;105.0457_5.4;114.0557_19.0;115.0544_5.9;117.0571_5.0;117.0724_5.2;118.0654_5.0;119.0721_8.4;124.0648_5.8;126.0433_5.8;128.0504_5.1;130.0652_6.5;131.0498_5.8;141.0691_5.1;143.0857_6.9;146.0601_17.8;148.0769_17.8;151.0518_6.7;152.0592_10.3;153.0674_8.0;158.0963_25.0;168.0814_9.2;170.0966_57.1;215.1185_273.5;216.1219_58.3;233.1291_104.7;234.1356_7.7;243.1129_29.7 34 55 376 376_CNP0273871 0.6899492444307131 0.6127125301621313 InChI=1S/C14H16N2O3/c1-14-5-6-15-13(18)12(14)16(8-17)11-4-3-9(19-2)7-10(11)14/h3-4,7-8,12H,5-6H2,1-2H3,(H,15,18) 2021.0;1921.0;1921.0;696.0;1549.0;1001.0;1101.0;1713.0;1058.0;1713.0;1613.0;1101.0;1549.0;1920.0;1406.0;753.0;1920.0;753.0;1101.0;2241.0;1256.0;1156.0;765.0;865.0;1804.0;405.0;2167.0;360.0 2 68.05:[C]([C][C][C])[N];69.056:[C]([C][C][C])[N];70.0655:[C]([C][C][C])[N];71.0369:[C]([C])N=[C][O];86.0603:[C]([C])[C][N][C]=O;96.0455:[C]1[C][C][C]C(=N1)[O];98.0491:[C]1[C][C][C]C(=N1)[O];115.0544:C([C][N][C]=O)(=N[C])[O];124.0648:[C]1[C][C]([C])[C](C(=N1)[O])[N];126.0433:[C]([C])N=C([C][N][C]=O)[O];128.0504:[C]([C])N=C([C][N][C]=O)[O];141.0691:[C]1[C][C][C](C(=N1)[O])[N][C]=O;143.0857:C([C]([C][C])[N][C]=O)(=N[C])[O];146.0601:[c]([c])c1c([c])[C]([C])[C]N1[C]=O;148.0769:[c]1[c]c([c]c([c]1)[C]([C])[C])O[C];151.0518:[c]1[c]c([c][c]c1[N][C]=O)O[C];152.0592:[C]([C])N=C([C]N([C]=O)[c][c])[O];153.0674:[C]1[C][C]([C])[C](C(=N1)[O])[N][C]=O;162.0913:[c]1[c]c([c]c2c1[N][C][C]2[C])O[C];168.0814:[C]1[C]C([C])([c])[C](C(=N1)[O])[N][C]=O;169.0614:[c]1[c][c][c]c2c1N([C]=O)[C]C2([C])[C];170.0692:[c]1[c][c][c]c2c1N([C]=O)[C]C2([C])[C];215.1185:[c]1[c]c([c]c2c1[N][C]3[C]=N[C][C]C23[C])O[C];216.1219:[c]1[c]c([c]c2c1[N][C]3[C]=N[C][C]C23[C])O[C];217.1237:[c]1[c]c([c]c2c1N([C])[C]C2([C])[C][C][N])O[C];233.1291:[c]1[c]c([c]c2c1[N][C]3C(=N[C][C]C23[C])[O])O[C];234.1356:[C]1[C]C2([C])c([c][c]O[C])c([c])N([C])[C]2C(=N1)[O];243.1129:[c]1[c]c([c]c2c1N([C]=O)[C]3[C]=N[C][C]C23[C])O[C] 260.116092372 CNP0002062 C14H16N2O3 68.05:[C4H7N-H]+;69.056:[C4H7N]+;70.0655:[C4H7N]+H+;71.0369:[C3H5NO]+;86.0603:[C4H5NO+2H]+H+;96.0455:[C5H6NO]+;98.0491:[C5H6NO+H]+H+;115.0544:[C4H5N2O2+H]+H+;124.0648:[C6H9N2O-H]+;126.0433:[C5H7N2O2-H]+;128.0504:[C5H7N2O2]+H+;141.0691:[C6H7N2O2+H]+H+;143.0857:[C6H8N2O2+2H]+H+;146.0601:[C9H8NO]+;148.0769:[C10H10O+H]+H+;151.0518:[C8H7NO2+H]+H+;152.0592:[C7H8N2O2]+;153.0674:[C7H10N2O2-H]+;162.0913:[C10H10NO+H]+H+;168.0814:[C8H10N2O2+H]+H+;169.0614:[C11H9NO-2H]+;170.0692:[C11H9NO-H]+;215.1185:[C13H13N2O+H]+H+;216.1219:[C13H13N2O+2H]+H+;217.1237:[C13H15N2O+H]+H+;233.1291:[C13H15N2O2+H]+H+;234.1356:[C13H15N2O2+2H]+H+;243.1129:[C14H14N2O2]+H+ UHFFFAOYSA WMSGDECIZOVWIE 243.9314841325053 68.05_91.6;69.056_6.4;70.0655_13.1;71.0369_4.9;86.0603_309.2;96.0455_6.7;98.0491_9.4;115.0544_5.9;124.0648_5.8;126.0433_5.8;128.0504_5.1;141.0691_5.1;143.0857_6.9;146.0601_17.8;148.0769_17.8;151.0518_6.7;152.0592_10.3;153.0674_8.0;162.0913_5.0;168.0814_9.2;169.0614_15.5;170.0692_82.1;215.1185_273.5;216.1219_58.3;217.1237_6.9;233.1291_104.7;234.1356_7.7;243.1129_29.7 28 55 376 376_CNP0002062 0.7139190970177623 0.6125728520470018 InChI=1S/C14H16N2O3/c17-10-5-3-9(4-6-10)8-11-14(19)16-7-1-2-12(16)13(18)15-11/h3-6,11-12,17H,1-2,7-8H2,(H,15,18) 753.0;653.0;653.0;1044.0;1592.0;1506.0;808.0;1977.0;796.0;1170.0;696.0;1013.0;1113.0;1213.0;1757.0;1549.0;1421.0;1521.0;1001.0;961.0;1201.0;1070.0;653.0;1056.0;1256.0;1201.0;448.0;348.0;1877.0;348.0;1113.0;1213.0;1804.0;653.0;753.0;360.0 2 68.05:[C]1[C][C][N][C]1;69.056:[C]1[C][C][N][C]1;70.0655:[C]1[C][C][N][C]1;71.0369:[C]([C])N=[C][O];86.0603:[C]([C])N([C])[C]=O;87.0644:C([C][N][C])(=[N])[O];91.0552:[c]1[c]c([c][c][c]1)[C];93.0698:[c][c]c([c][c])[C][C];96.0455:[C]1[C][C]N([C]1)[C]=O;96.0686:[C]1[C][C][N][C]1[C]=[N];98.0491:[C]1[C][C]N([C]1)[C]=O;103.0547:[c]1[c]c([c][c][c]1)[C][C];104.0588:[c]1[c]c([c][c][c]1)[C][C];105.0712:[c]1[c]c([c][c][c]1)[C][C];114.0557:[C]([C])([C][O])N([C])[C]=O;115.0544:C([C]N([C])[C]=O)(=[N])[O];117.0571:[c]1[c]c([c][c][c]1)[C][C][N];118.0654:[c]1[c]c([c][c][c]1)[C][C][N];124.0648:[C]1[C][C]N([C]1)C([C][C])=O;126.0433:[C]1[C][C]N([C]1[C][O])[C]=O;128.0504:[C]1([C])C([N][C]C(=N1)[O])=O;131.0498:[c]1[c]c([c][c][c]1)[C][C][C]=O;141.0691:[C]1[C][C]N([C]1C(=[N])[O])[C]=O;146.0601:[c]1[c]c([c][c][c]1)[C][C]N=[C][O];148.0769:[c]1[c]c([c][c][c]1)[C][C]N=[C][O];151.0518:[C]([C])[C]1C(=N[C]([C])C([N]1)=O)[O];152.0592:[C]1[C][C]N2[C]1C(=N[C]C2=O)[O];153.0674:[C]1[C][C]N2[C]1C(=N[C]C2=O)[O];162.0913:[C]1[C][C]N([C]1)C([C][C]c([c])[c])=O;168.0814:[C]1[C][C]N2[C]1C(=N[C]([C])C2=O)[O];215.1185:[C]1[C][C][N][C]1C(=N[C][C]c2[c][c][c][c][c]2)[O];216.1219:[C]1[C][C][N][C]1C(=N[C][C]c2[c][c][c][c][c]2)[O];217.1237:[C]1[C][C]N([C]1)[C][C]([C]c2[c][c]c([c][c]2)[O])[N];233.1291:[C]1[C][C][N][C]1C(=N[C][C]c2[c][c]c([c][c]2)[O])[O];234.1356:[C]1[C][C][N][C]1C(=N[C][C]c2[c][c]c([c][c]2)[O])[O];243.1129:[C]1[C][C]N2[C]1C(=N[C]([C]c3[c][c][c][c][c]3)C2=O)[O] 260.116092372 CNP0320469 C14H16N2O3 68.05:[C4H7N-H]+;69.056:[C4H7N]+;70.0655:[C4H7N]+H+;71.0369:[C3H4NO]+H+;86.0603:[C4H5NO+2H]+H+;87.0644:[C3H4N2O+2H]+H+;91.0552:[C7H5+H]+H+;93.0698:[C7H7+H]+H+;96.0455:[C5H7NO-H]+;96.0686:[C5H5N2+2H]+H+;98.0491:[C5H7NO]+H+;103.0547:[C8H6]+H+;104.0588:[C8H6+H]+H+;105.0712:[C8H6+2H]+H+;114.0557:[C5H6NO2+H]+H+;115.0544:[C4H4N2O2+2H]+H+;117.0571:[C8H5N+H]+H+;118.0654:[C8H5N+2H]+H+;124.0648:[C7H10NO]+;126.0433:[C6H8NO2]+;128.0504:[C5H5N2O2+2H]+H+;131.0498:[C9H5O+H]+H+;141.0691:[C6H8N2O2]+H+;146.0601:[C9H7NO]+H+;148.0769:[C9H7NO+2H]+H+;151.0518:[C7H9N2O2-2H]+;152.0592:[C7H9N2O2-H]+;153.0674:[C7H9N2O2]+;162.0913:[C10H12NO]+;168.0814:[C8H11N2O2]+H+;215.1185:[C13H13N2O+H]+H+;216.1219:[C13H13N2O+2H]+H+;217.1237:[C13H15N2O+H]+H+;233.1291:[C13H16N2O2]+H+;234.1356:[C13H16N2O2+H]+H+;243.1129:[C14H14N2O2]+H+ UHFFFAOYSA LSGOTAXPWMCUCK 243.87587585252552 68.05_91.6;69.056_6.4;70.0655_13.1;71.0369_4.9;86.0603_309.2;87.0644_21.4;91.0552_51.1;93.0698_19.0;96.0455_6.7;96.0686_6.7;98.0491_9.4;103.0547_154.6;104.0588_17.8;105.0712_9.0;114.0557_19.0;115.0544_5.9;117.0571_5.0;118.0654_5.0;124.0648_5.8;126.0433_5.8;128.0504_5.1;131.0498_5.8;141.0691_5.1;146.0601_17.8;148.0769_17.8;151.0518_6.7;152.0592_10.3;153.0674_8.0;162.0913_5.0;168.0814_9.2;215.1185_273.5;216.1219_58.3;217.1237_6.9;233.1291_104.7;234.1356_7.7;243.1129_29.7 36 55 376 376_CNP0320469 0.8616060634885652 0.6024769356509365 InChI=1S/C14H16N2O3/c1-9(14(18)19-3)15-13(17)11-5-4-10-6-7-16(2)12(10)8-11/h4-9H,1-3H3,(H,15,17) 1836.0;1936.0;2648.0;696.0;1356.0;1456.0;1773.0;1572.0;1672.0;713.0;1324.0;808.0;908.0;753.0;1291.0;853.0;1224.0;1324.0;1672.0;1684.0;348.0;348.0;448.0;973.0;1018.0;1673.0;1584.0;1684.0;1784.0;1773.0;1224.0;1324.0;1303.0;2067.0;2167.0;360.0 2 68.05:[c]([c])n([C])[c];69.056:[c]([c])n([C])[c];70.0655:[c]([c])n([C])[c];71.0369:[C]([C])N=[C][O];86.0603:[C]([C])([C]O[C])[N];87.0644:[C]([C])([C]O[C])[N];91.0552:[c]1[c]c([c])[c][c][c]1;96.0455:[C]([C])N=C([c][c])[O];98.0491:[C]([C])N=C([c][c])[O];103.0547:[C]([C])(C(=O)O[C])[N];104.0588:[c]1[c]c([c])c([c])n1[C];114.0557:[C]([C])(C(=O)O[C])N=[C];115.0544:[C]([C])(C(=O)O[C])N=[C];117.0571:[c]1[c]c2[c][c]nc2[c][c]1;117.0724:[C]([C])([C]O[C])N=[C][O];118.0654:[c]1[c]c2[c][c]nc2[c][c]1;119.0721:[c][c]c1[c][c]n([C])c1[c];120.0813:[c][c]c1[c][c]n([C])c1[c];124.0648:[c]([c])c([c])C(=N[C][C])[O];126.0433:[C]([C])(C(=O)O[C])N=[C][c];130.0652:[c]1[c]c2[c][c]n([C])c2[c][c]1;131.0498:[C]([C])(C(=O)O[C])N=[C][O];132.0807:[c]1[c]c2[c][c]n([C])c2[c][c]1;141.0691:[c]1[c]c2[c][c]n([C])c2[c]c1[C];146.0601:[c]1[c]c2[c][c]nc2[c]c1[C][O];148.0769:[c]1[c][c][c][c]c1C(=N[C][C])[O];151.0518:[C]([C])(C(=O)O[C])N=[C]c([c])[c];152.0592:[C]([C])(C(=O)O[C])N=[C]c([c])[c];153.0674:[C]([C])(C(=O)O[C])N=[C]c([c])[c];162.0913:[c]1[c]c([c])[c][c]c1C(=N[C][C])[O];169.0614:[C]([C])(C(=O)O[C])N=C(c([c])[c])[O];170.0692:[C]([C])(C(=O)O[C])N=C(c([c])[c])[O];215.1185:[c]1[c]c2[c][c]n([C])c2[c]c1C(=N[C]([C])[C])[O];233.1291:[c]1[c][c]c([c]c([c])C(=N[C]([C])[C]O[C])[O])n1[C];234.1356:[c]1[c][c]c([c]c([c])C(=N[C]([C])[C]O[C])[O])n1[C];243.1129:[c]1[c]c2[c][c]n([C])c2[c]c1[C]=N[C]([C])C(=O)O[C] 260.116092372 CNP0273154 C14H16N2O3 68.05:[C4H5N]+H+;69.056:[C4H5N+H]+H+;70.0655:[C4H5N+2H]+H+;71.0369:[C3H5NO]+;86.0603:[C4H7NO]+H+;87.0644:[C4H7NO+H]+H+;91.0552:[C7H4+2H]+H+;96.0455:[C5H6NO]+;98.0491:[C5H6NO+H]+H+;103.0547:[C4H7NO2+H]+H+;104.0588:[C7H7N-H]+;114.0557:[C5H6NO2+H]+H+;115.0544:[C5H6NO2+2H]+H+;117.0571:[C8H5N+H]+H+;117.0724:[C5H8NO2+2H]+H+;118.0654:[C8H5N+2H]+H+;119.0721:[C8H8N]+H+;120.0813:[C8H8N+H]+H+;124.0648:[C7H8NO+H]+H+;126.0433:[C6H6NO2+H]+H+;130.0652:[C9H8N]+;131.0498:[C5H8NO3]+H+;132.0807:[C9H8N+H]+H+;141.0691:[C10H6N]+H+;146.0601:[C9H6NO+H]+H+;148.0769:[C9H8NO+H]+H+;151.0518:[C8H8NO2]+H+;152.0592:[C8H8NO2+H]+H+;153.0674:[C8H8NO2+2H]+H+;162.0913:[C10H9NO+2H]+H+;169.0614:[C8H10NO3]+H+;170.0692:[C8H10NO3+H]+H+;215.1185:[C13H12N2O+2H]+H+;233.1291:[C13H15N2O2+H]+H+;234.1356:[C13H15N2O2+2H]+H+;243.1129:[C14H14N2O2]+H+ UHFFFAOYSA DQWFJNAWNMQMHJ 239.8565164483393 68.05_91.6;69.056_6.4;70.0655_13.1;71.0369_4.9;86.0603_309.2;87.0644_21.4;91.0552_51.1;96.0455_6.7;98.0491_9.4;103.0547_154.6;104.0588_17.8;114.0557_19.0;115.0544_5.9;117.0571_5.0;117.0724_5.2;118.0654_5.0;119.0721_8.4;120.0813_999.0;124.0648_5.8;126.0433_5.8;130.0652_6.5;131.0498_5.8;132.0807_6.4;141.0691_5.1;146.0601_17.8;148.0769_17.8;151.0518_6.7;152.0592_10.3;153.0674_8.0;162.0913_5.0;169.0614_15.5;170.0692_82.1;215.1185_273.5;233.1291_104.7;234.1356_7.7;243.1129_29.7 36 55 376 376_CNP0273154 0.689972099140142 0.6024769356509365 InChI=1S/C14H16N2O3/c1-9(14(18)19-3)15-13(17)11-5-4-6-12-10(11)7-8-16(12)2/h4-9H,1-3H3,(H,15,17) 1836.0;1936.0;2648.0;696.0;1356.0;1456.0;1773.0;1572.0;1672.0;713.0;1324.0;808.0;908.0;753.0;1291.0;853.0;1224.0;1324.0;1672.0;1684.0;348.0;348.0;448.0;973.0;1018.0;1673.0;1584.0;1684.0;1784.0;1773.0;1224.0;1324.0;1303.0;2067.0;2167.0;360.0 2 68.05:[c]([c])n([C])[c];69.056:[c]([c])n([C])[c];70.0655:[c]([c])n([C])[c];71.0369:[C]([C])N=[C][O];86.0603:[C]([C])([C]O[C])[N];87.0644:[C]([C])([C]O[C])[N];91.0552:[c]1[c][c][c]c([c])[c]1;96.0455:[C]([C])N=C([c][c])[O];98.0491:[C]([C])N=C([c][c])[O];103.0547:[C]([C])(C(=O)O[C])[N];104.0588:[c]([c])c1[c][c][c]n1[C];114.0557:[C]([C])(C(=O)O[C])N=[C];115.0544:[C]([C])(C(=O)O[C])N=[C];117.0571:[c]1[c][c]c2c([c][c]n2)[c]1;117.0724:[C]([C])([C]O[C])N=[C][O];118.0654:[c]1[c][c]c2c([c][c]n2)[c]1;119.0721:[c][c][c]c1[c][c][c]n1[C];120.0813:[c][c][c]c1[c][c][c]n1[C];124.0648:[c]([c][c])[c]C(=N[C][C])[O];126.0433:[C]([C])(C(=O)O[C])N=[C][c];130.0652:[c]1[c][c]c2c([c][c]n2[C])[c]1;131.0498:[C]([C])(C(=O)O[C])N=[C][O];132.0807:[c]1[c][c]c2c([c][c]n2[C])[c]1;141.0691:[c]1[c][c]c2c([c][c]n2[C])c1[C];146.0601:[c]1[c][c]c2c([c][c]n2)c1[C][O];148.0769:[c]1[c][c][c][c]c1C(=N[C][C])[O];151.0518:[c]([c])[c][C]=N[C]([C])C(=O)O[C];152.0592:[c]([c])[c][C]=N[C]([C])C(=O)O[C];153.0674:[c]([c])[c][C]=N[C]([C])C(=O)O[C];162.0913:[c]1[c][c][c]c([c])c1C(=N[C][C])[O];169.0614:[c]([c])[c]C(=N[C]([C])C(=O)O[C])[O];170.0692:[c]([c])[c]C(=N[C]([C])C(=O)O[C])[O];215.1185:[c]1[c][c]c2c([c][c]n2[C])c1C(=N[C]([C])[C])[O];233.1291:[c]1[c]c(c([c])C(=N[C]([C])[C]O[C])[O])c([c])n1[C];234.1356:[c]1[c]c(c([c])C(=N[C]([C])[C]O[C])[O])c([c])n1[C];243.1129:[c]1[c][c]c2c([c][c]n2[C])c1[C]=N[C]([C])C(=O)O[C] 260.116092372 CNP0398181 C14H16N2O3 68.05:[C4H5N]+H+;69.056:[C4H5N+H]+H+;70.0655:[C4H5N+2H]+H+;71.0369:[C3H5NO]+;86.0603:[C4H7NO]+H+;87.0644:[C4H7NO+H]+H+;91.0552:[C7H4+2H]+H+;96.0455:[C5H6NO]+;98.0491:[C5H6NO+H]+H+;103.0547:[C4H7NO2+H]+H+;104.0588:[C7H7N-H]+;114.0557:[C5H6NO2+H]+H+;115.0544:[C5H6NO2+2H]+H+;117.0571:[C8H5N+H]+H+;117.0724:[C5H8NO2+2H]+H+;118.0654:[C8H5N+2H]+H+;119.0721:[C8H8N]+H+;120.0813:[C8H8N+H]+H+;124.0648:[C7H8NO+H]+H+;126.0433:[C6H6NO2+H]+H+;130.0652:[C9H8N]+;131.0498:[C5H8NO3]+H+;132.0807:[C9H8N+H]+H+;141.0691:[C10H6N]+H+;146.0601:[C9H6NO+H]+H+;148.0769:[C9H8NO+H]+H+;151.0518:[C8H8NO2]+H+;152.0592:[C8H8NO2+H]+H+;153.0674:[C8H8NO2+2H]+H+;162.0913:[C10H9NO+2H]+H+;169.0614:[C8H10NO3]+H+;170.0692:[C8H10NO3+H]+H+;215.1185:[C13H12N2O+2H]+H+;233.1291:[C13H15N2O2+H]+H+;234.1356:[C13H15N2O2+2H]+H+;243.1129:[C14H14N2O2]+H+ UHFFFAOYSA ABFTWPHMGIDRRF 239.8565164483393 68.05_91.6;69.056_6.4;70.0655_13.1;71.0369_4.9;86.0603_309.2;87.0644_21.4;91.0552_51.1;96.0455_6.7;98.0491_9.4;103.0547_154.6;104.0588_17.8;114.0557_19.0;115.0544_5.9;117.0571_5.0;117.0724_5.2;118.0654_5.0;119.0721_8.4;120.0813_999.0;124.0648_5.8;126.0433_5.8;130.0652_6.5;131.0498_5.8;132.0807_6.4;141.0691_5.1;146.0601_17.8;148.0769_17.8;151.0518_6.7;152.0592_10.3;153.0674_8.0;162.0913_5.0;169.0614_15.5;170.0692_82.1;215.1185_273.5;233.1291_104.7;234.1356_7.7;243.1129_29.7 36 55 376 376_CNP0398181 0.6890161917846661 0.5992244710092075 InChI=1S/C14H16N2O3/c1-16-6-4-9-7-11-13(19-8-18-11)14(17-2)12(9)10(16)3-5-15/h7,10H,3-4,6,8H2,1-2H3 1244.0;1144.0;1044.0;696.0;1934.0;1934.0;1834.0;1529.0;1672.0;1572.0;1889.0;1324.0;1473.0;2214.0;1889.0;2034.0;1772.0;1889.0;1989.0;2141.0;1373.0;2077.0;1573.0;1473.0;2077.0;720.0;820.0;1573.0;2032.0;820.0 2 68.05:[C]([C])N([C])[C];69.056:[C]([C])N([C])[C];70.0655:[C]([C])N([C])[C];96.0686:C([C][C]N([C])[C])#N;104.0588:C([C][C][c][c][C][C])#N;117.0571:C([C][C][c]c([C][C])[c])#N;118.0654:C([C][C][c]c([C][C])[c])#N;119.0721:C([C][C]1[c][c][C][C][N]1)#N;120.0813:[C]1[C]c([c])[c][C]([C])N1[C];121.0846:[C]1[C]c([c])[c][C]([C])N1[C];124.0648:[C]([C][c][c][c]O[C])[N][C];128.0504:c1([c])c([c]O[C])O[C]O1;131.0498:[C][C]c1[c][c][c]c([c]1)O[C];132.0807:[C][C][C]1[c]c([C][C]N1[C])[c];141.0691:[C]([C][c][c][c]O[C][O])[N][C];146.0601:C([C][C]c([c][C][C])[c]O[C])#N;148.0769:[C]1[C]c([c])c([C]N1[C])[c]O[C];151.0518:C([C][C][c]c([c]O[C])O[C])#N;152.0592:C([C][C][c]c([c]O[C])O[C])#N;153.0674:[C]([C][c][c][c]O[C]O[c])[N][C];162.0913:[C]([C]c1[c][c][c]c([c]1)O[C])[N][C];168.0814:[C][C][c][c]c(c1[c]O[C]O1)O[C];169.0614:C([C][C]c1c([C])[c][c][c]c1O[C])#N;170.0692:C([C][C]c1c([C])[c][c][c]c1O[C])#N;197.1078:[C]([C][c][c]c(c1[c]O[C]O1)O[C])[N][C];215.1185:C([C][C]1c2c([C][C]N1[C])[c][c][c]c2O[C])#N;216.1219:C([C][C]1c2c([C][C]N1[C])[c][c][c]c2O[C])#N;233.1291:C([C][C](c1c([C])[c][c]c(c1O[C])O[C])[N][C])#N;234.1356:C([C][C](c(c([C])[c])c([c]O[C])O[C])N([C])[C])#N;243.1129:C([C][C]1c2c([C][C]N1[C])[c][c]c(c2O[C])O[C])#N 260.116092372 CNP0121849 C14H16N2O3 68.05:[C4H8N-2H]+;69.056:[C4H8N-H]+;70.0655:[C4H8N]+;96.0686:[C5H8N2]+;104.0588:[C7H7N-H]+;117.0571:[C8H8N-H]+;118.0654:[C8H8N]+;119.0721:[C7H7N2]+;120.0813:[C8H11N-H]+;121.0846:[C8H11N]+;124.0648:[C7H10NO]+;128.0504:[C6H6O3+H]+H+;131.0498:[C9H8O-H]+;132.0807:[C9H11N-H]+;141.0691:[C7H10NO2]+H+;146.0601:[C9H10NO-2H]+;148.0769:[C9H12NO-2H]+;151.0518:[C8H8NO2]+H+;152.0592:[C8H8NO2+H]+H+;153.0674:[C8H10NO2]+H+;162.0913:[C10H11NO]+H+;168.0814:[C9H9O3+2H]+H+;169.0614:[C11H9NO-2H]+;170.0692:[C11H9NO-H]+;197.1078:[C10H12NO3+2H]+H+;215.1185:[C13H14N2O]+H+;216.1219:[C13H14N2O+H]+H+;233.1291:[C13H14N2O2+2H]+H+;234.1356:[C13H16N2O2+H]+H+;243.1129:[C14H16N2O2-H]+ UHFFFAOYSA ODPBFJJUBYOHHG 238.5616538690878 68.05_91.6;69.056_6.4;70.0655_13.1;96.0686_6.7;104.0588_17.8;117.0571_5.0;118.0654_5.0;119.0721_8.4;120.0813_999.0;121.0846_77.3;124.0648_5.8;128.0504_5.1;131.0498_5.8;132.0807_6.4;141.0691_5.1;146.0601_17.8;148.0769_17.8;151.0518_6.7;152.0592_10.3;153.0674_8.0;162.0913_5.0;168.0814_9.2;169.0614_15.5;170.0692_82.1;197.1078_13.1;215.1185_273.5;216.1219_58.3;233.1291_104.7;234.1356_7.7;243.1129_29.7 30 55 376 376_CNP0121849 0.6893562276134105 0.589308185041721 InChI=1S/C14H16N2O3/c1-14(2,3)19-13(18)16-11(8-17)7-9-6-10(15)4-5-12(9)16/h4-8H,15H2,1-3H3 1224.0;1324.0;1730.0;2069.0;1774.0;1225.0;1530.0;1326.0;1226.0;1574.0;1326.0;1674.0;1530.0;1730.0;1673.0;2069.0;1969.0;653.0;2169.0;1573.0;1773.0;810.0;1685.0;1785.0;1968.0;1225.0;1225.0;2648.0;1091.0;1091.0;1191.0;448.0;2167.0;843.0 2 68.05:[c][c]c([c])[N];69.056:[c][c]c([c])[N];71.0369:c([c])([C]=O)[n];98.0491:C([C])([C])([C])O[C][n];103.0547:[C]([C])([C])OC([n])=O;104.0588:[c]1[c]c([c]c([c])[c]1)[N];105.0457:[c]1[c]c([c][c]c1[n])[N];114.0557:C([C])([C])([C])OC([n])=O;115.0544:C([C])([C])([C])OC([n])=O;117.0571:[c]1[c]c([c]c([c][c])[c]1)[N];117.0724:C([C])([C])([C])OC([n])=O;118.0654:[c]1[c]c([c]c([c][c])[c]1)[N];119.0721:[c]1[c]c([c]c([c])c1[n])[N];121.0846:[c]1[c]c([c]c([c])c1[n])[N];126.0433:C([C])([C])([C])OC(n[c])=O;128.0504:[c]1[c]c([c]c([c][c][C])[c]1)[N];130.0652:[c]1[c]c([c]c([c][c][C])[c]1)[N];131.0498:[c]1[c]c([c]c2[c][c]nc12)[N];132.0807:[c]1[c]c([c]c([c][c][C])[c]1)[N];141.0691:[c]([c])nC(=O)OC([C])([C])[C];143.0857:[c]([c])nC(=O)OC([C])([C])[C];146.0601:[c]1[c][c][c]c2[c]c([C]=O)nc12;151.0518:[c]1[c]c([c][c]c1nC(=O)[O])[N];152.0592:[c]1[c]c([c][c]c1nC(=O)[O])[N];153.0674:c([c])([C])nC(=O)OC([C])([C])[C];169.0614:c([c])([C]=O)nC(=O)OC([C])([C])[C];170.0692:c([c])([C]=O)nC(=O)OC([C])([C])[C];197.1078:c([c])([C]=O)n([c][c])C(=O)OC([C])([C])[C];215.1185:[c]1[c]c([c]c2[c][c]n(c12)[C]OC([C])([C])[C])[N];216.1219:[c]1[c]c([c]c2[c][c]n(c12)[C]OC([C])([C])[C])[N];217.1237:[c]1[c]c([c]c2[c][c]n(c12)[C]OC([C])([C])[C])[N];233.1291:[c]1[c]c([c]c2[c][c]n(c12)C(=O)OC([C])([C])[C])[N];234.1356:c1([c][c][N])[c]c([C])n(c1[c])C(=O)OC([C])([C])[C];243.1129:[c]1[c]c([c]c2[c]c([C])n(c12)C(=O)OC([C])([C])[C])[N] 260.116092372 CNP0311350 C14H16N2O3 68.05:[C4H5N]+H+;69.056:[C4H5N+H]+H+;71.0369:[C3H2NO+2H]+H+;98.0491:[C5H9NO-H]+;103.0547:[C4H6NO2+2H]+H+;104.0588:[C7H6N]+;105.0457:[C6H5N2]+;114.0557:[C5H9NO2-H]+;115.0544:[C5H9NO2]+;117.0571:[C8H6N]+H+;117.0724:[C5H9NO2+H]+H+;118.0654:[C8H6N+H]+H+;119.0721:[C7H6N2]+H+;121.0846:[C7H6N2+2H]+H+;126.0433:[C6H9NO2-H]+;128.0504:[C9H7N-H]+;130.0652:[C9H7N]+H+;131.0498:[C8H6N2]+H+;132.0807:[C9H7N+2H]+H+;141.0691:[C7H10NO2]+H+;143.0857:[C7H10NO2+2H]+H+;146.0601:[C9H5NO+2H]+H+;151.0518:[C7H5N2O2+H]+H+;152.0592:[C7H5N2O2+2H]+H+;153.0674:[C8H11NO2]+;169.0614:[C8H11NO3]+;170.0692:[C8H11NO3]+H+;197.1078:[C10H12NO3+2H]+H+;215.1185:[C13H15N2O]+;216.1219:[C13H15N2O]+H+;217.1237:[C13H15N2O+H]+H+;233.1291:[C13H15N2O2+H]+H+;234.1356:[C13H15N2O2+2H]+H+;243.1129:[C14H16N2O2-H]+ UHFFFAOYSA FZNGVEZFQKACKD 234.61380845373247 68.05_91.6;69.056_6.4;71.0369_4.9;98.0491_9.4;103.0547_154.6;104.0588_17.8;105.0457_5.4;114.0557_19.0;115.0544_5.9;117.0571_5.0;117.0724_5.2;118.0654_5.0;119.0721_8.4;121.0846_77.3;126.0433_5.8;128.0504_5.1;130.0652_6.5;131.0498_5.8;132.0807_6.4;141.0691_5.1;143.0857_6.9;146.0601_17.8;151.0518_6.7;152.0592_10.3;153.0674_8.0;169.0614_15.5;170.0692_82.1;197.1078_13.1;215.1185_273.5;216.1219_58.3;217.1237_6.9;233.1291_104.7;234.1356_7.7;243.1129_29.7 34 55 376 376_CNP0311350 0.6721756580013013 0.5806926062185229 InChI=1S/C14H16N2O3/c1-18-13-9-16(6-7-19-10-13)14(17)12-4-2-11(8-15)3-5-12/h2-5,13H,6-7,9-10H2,1H3 1013.0;970.0;970.0;1438.0;865.0;665.0;970.0;448.0;1170.0;765.0;665.0;1248.0;765.0;2032.0;708.0;1013.0;1168.0;1068.0;1013.0;1113.0;1584.0;1584.0;1684.0;1156.0;1324.0;1224.0;1224.0;1324.0;1180.0;1280.0;1651.0;1596.0;2144.0;820.0 2 71.0369:[C][C][N][C]=O;86.0603:[C]([C][N])([C])O[C];87.0644:[C]([C][N])([C])O[C];91.0552:[c]1[c]c([c][c][c]1)[C];96.0455:[C]1[C][N][C][C][C]O1;98.0491:[C]1[C][N][C][C][C]O1;103.0547:[C]([C][N])([C][O])O[C];104.0588:[c]1[c]c([c][c][c]1)C#N;105.0712:[C]([C][N])([C][O])O[C];114.0557:[C]1[C][N][C][C]([C]O1)[O];115.0544:[C]1[C][N][C][C]([C]O1)[O];117.0571:[c]1[c]c([c][c]c1[C])C#N;117.0724:[C]1[C][N][C][C]([C]O1)[O];124.0648:[C][C]N([C])C(c([c])[c])=O;126.0433:[C]1[C]N([C][C][C]O1)[C]=O;131.0498:[C]([C][N][C]=O)([C][O])O[C];141.0691:[C][C]N([C][C]([C])O[C])[C]=O;143.0857:[C][C]N([C][C]([C])O[C])[C]=O;146.0601:[c]1[c][c][c][c]c1C([N][C][C])=O;148.0769:[c]1[c][c][c][c]c1C([N][C][C])=O;151.0518:[C]1[C]N([C][C][C]O1)C([c][c])=O;152.0592:[C]1[C]N([C][C][C]O1)C([c][c])=O;153.0674:[C]1[C]N([C][C][C]O1)C([c][c])=O;162.0913:[c]1[c][c][c][c]c1C(N([C][C])[C])=O;169.0614:[C]1[C]N([C][C]([C]O1)O[C])C([c])=O;170.0692:[C]1[C]N([C][C]([C]O1)O[C])C([c])=O;197.1078:[C]1[C]N([C][C]([C]O1)O[C])C(c([c])[c])=O;198.1141:[C]1[C]N([C][C]([C]O1)O[C])C(c([c])[c])=O;215.1185:[c]1[c]c([c][c]c1C(N([C][C])[C][C][C])=O)C#N;216.1219:[c]1[c]c([c][c]c1C(N([C][C])[C][C][C])=O)C#N;217.1237:[c]1[c]c([c][c]c1[C]N([C])[C][C]([C])O[C])C#N;233.1291:[c]1[c]c([c][c]c1[C][N][C][C]([C]O[C])O[C])C#N;234.1356:[c]([c][c]C#N)c([c])C(N([C][C])[C][C]([C])O[C])=O;243.1129:[c]1[c]c([c][c]c1C(N([C][C])[C][C]([C])O[C])=O)C#N 260.116092372 CNP0070212 C14H16N2O3 71.0369:[C3H4NO]+H+;86.0603:[C4H8NO]+;87.0644:[C4H8NO]+H+;91.0552:[C7H4+2H]+H+;96.0455:[C5H8NO-2H]+;98.0491:[C5H8NO]+;103.0547:[C4H8NO2]+H+;104.0588:[C7H4N+H]+H+;105.0712:[C4H8NO2+2H]+H+;114.0557:[C5H9NO2-H]+;115.0544:[C5H9NO2]+;117.0571:[C8H4N+2H]+H+;117.0724:[C5H9NO2+H]+H+;124.0648:[C7H8NO+H]+H+;126.0433:[C6H8NO2]+;131.0498:[C5H8NO3]+H+;141.0691:[C7H12NO2-H]+;143.0857:[C7H12NO2]+H+;146.0601:[C9H8NO]+;148.0769:[C9H8NO+H]+H+;151.0518:[C8H9NO2]+;152.0592:[C8H9NO2]+H+;153.0674:[C8H9NO2+H]+H+;162.0913:[C10H10NO+H]+H+;169.0614:[C8H12NO3-H]+;170.0692:[C8H12NO3]+;197.1078:[C10H14NO3]+H+;198.1141:[C10H14NO3+H]+H+;215.1185:[C13H13N2O+H]+H+;216.1219:[C13H13N2O+2H]+H+;217.1237:[C13H14N2O+2H]+H+;233.1291:[C13H14N2O2+2H]+H+;234.1356:[C13H15N2O2+2H]+H+;243.1129:[C14H16N2O2-H]+ UHFFFAOYSA WKJUFZRGJLDRPB 231.1837971098365 71.0369_4.9;86.0603_309.2;87.0644_21.4;91.0552_51.1;96.0455_6.7;98.0491_9.4;103.0547_154.6;104.0588_17.8;105.0712_9.0;114.0557_19.0;115.0544_5.9;117.0571_5.0;117.0724_5.2;124.0648_5.8;126.0433_5.8;131.0498_5.8;141.0691_5.1;143.0857_6.9;146.0601_17.8;148.0769_17.8;151.0518_6.7;152.0592_10.3;153.0674_8.0;162.0913_5.0;169.0614_15.5;170.0692_82.1;197.1078_13.1;198.1141_5.4;215.1185_273.5;216.1219_58.3;217.1237_6.9;233.1291_104.7;234.1356_7.7;243.1129_29.7 34 55 376 376_CNP0070212 0.6734041888164142 0.5651183629212289 InChI=1S/C14H16N2O3/c1-9(17)15-6-5-11-8-16-14-4-3-12(7-13(11)14)19-10(2)18/h3-4,7-8,16H,5-6H2,1-2H3,(H,15,17) 708.0;708.0;808.0;448.0;348.0;348.0;1573.0;1224.0;1572.0;1937.0;808.0;908.0;1529.0;1629.0;1729.0;1836.0;2549.0;808.0;708.0;1684.0;908.0;865.0;665.0;708.0;908.0;1325.0;1936.0;865.0;1291.0;920.0;2067.0;2167.0;360.0 2 68.05:[C]([C])N=[C][C];69.056:[C]([C])N=[C][C];70.0655:[C]([C])N=[C][C];71.0369:C([C])(=N[C])[O];86.0603:[C]([C])N=C([C])[O];87.0644:[C]([C])N=C([C])[O];96.0455:[C]([C][c][c])N=[C][O];98.0491:[C]([C][c])N=C([C])[O];104.0588:[c]([c])c1[c]c([C])[c]n1;105.0457:[C]([C]c1[c]n[c][c]1)[N];117.0571:[c]1[c][c][c]c2[c][c]nc12;118.0654:[c]1[c][c][c]c2[c][c]nc12;119.0721:[C][C]c1[c]nc([c])c1[c];120.0813:[C][C]c1[c]nc([c])c1[c];121.0846:[C][C]c1[c]nc([c])c1[c];124.0648:[C]([C][c][c][c])N=C([C])[O];126.0433:[c]([c][c]OC([C])=O)[c][n];128.0504:[c]1[c][c][c]c2c([C])[c]nc12;130.0652:[c]1[c][c][c]c2c([C])[c]nc12;131.0498:[C]([C]c1[c]n[c][c]1)N=[C][C];132.0807:[c]1[c][c][c]c2c([C])[c]nc12;141.0691:[c]1[c][c][c]c2c([C][C])[c]nc12;144.0821:[c]1[c][c][c]c2c([C][C])[c]nc12;146.0601:[c]1[c]c([c]c2c([C])[c]nc12)[O];148.0769:[c]1[c]c([c]c2c([C])[c]nc12)[O];151.0518:[c]1[c]c([c][c]c1[n])OC([C])=O;152.0592:[c]([c]c([c])OC([C])=O)[c]n[c];162.0913:[c]1[c]c([c]c2c([C][C])[c]nc12)[O];170.0692:[c]1[c]c([c]c2c([C])[c]nc12)O[C][C];187.1235:[c]1[c][c][c]c2c([C][C]N=[C][C])[c]nc12;233.1291:[C]([C]c1[c]nc([c])c1[c][c]O[C][C])N=C([C])[O];234.1356:[C]([C]c1[c]nc([c])c1[c][c]O[C][C])N=C([C])[O];243.1129:[c]1[c]c([c]c2c([C][C]N=[C][C])[c]nc12)OC([C])=O 260.116092372 CNP0269818 C14H16N2O3 68.05:[C4H6N]+;69.056:[C4H6N]+H+;70.0655:[C4H6N+H]+H+;71.0369:[C3H6NO-H]+;86.0603:[C4H8NO]+;87.0644:[C4H8NO]+H+;96.0455:[C5H6NO]+;98.0491:[C5H8NO]+;104.0588:[C7H6N]+;105.0457:[C6H6N2-H]+;117.0571:[C8H5N+H]+H+;118.0654:[C8H5N+2H]+H+;119.0721:[C8H8N]+H+;120.0813:[C8H8N+H]+H+;121.0846:[C8H8N+2H]+H+;124.0648:[C7H9NO]+H+;126.0433:[C6H6NO2+H]+H+;128.0504:[C9H7N-H]+;130.0652:[C9H7N]+H+;131.0498:[C8H8N2-H]+;132.0807:[C9H7N+2H]+H+;141.0691:[C10H9N-2H]+;144.0821:[C10H9N]+H+;146.0601:[C9H7NO]+H+;148.0769:[C9H7NO+2H]+H+;151.0518:[C8H7NO2+H]+H+;152.0592:[C8H8NO2+H]+H+;162.0913:[C10H9NO+2H]+H+;170.0692:[C11H10NO-2H]+;187.1235:[C12H12N2+2H]+H+;233.1291:[C13H15N2O2+H]+H+;234.1356:[C13H15N2O2+2H]+H+;243.1129:[C14H14N2O2]+H+ UHFFFAOYSA HTXAKOWTTUTRIK 224.98342075921025 68.05_91.6;69.056_6.4;70.0655_13.1;71.0369_4.9;86.0603_309.2;87.0644_21.4;96.0455_6.7;98.0491_9.4;104.0588_17.8;105.0457_5.4;117.0571_5.0;118.0654_5.0;119.0721_8.4;120.0813_999.0;121.0846_77.3;124.0648_5.8;126.0433_5.8;128.0504_5.1;130.0652_6.5;131.0498_5.8;132.0807_6.4;141.0691_5.1;144.0821_5.4;146.0601_17.8;148.0769_17.8;151.0518_6.7;152.0592_10.3;162.0913_5.0;170.0692_82.1;187.1235_249.8;233.1291_104.7;234.1356_7.7;243.1129_29.7 33 55 376 376_CNP0269818 0.6811258739894976 0.563623204178946 InChI=1S/C14H16N2O3/c1-16-12(18)5-8-13-7-4-10(9-15)19-14(13,16)6-2-3-11(13)17/h4H,2-3,5-8H2,1H3 1461.0;1361.0;1361.0;653.0;653.0;753.0;1449.0;1349.0;1504.0;1404.0;1504.0;1449.0;1349.0;1404.0;1504.0;1504.0;1404.0;1392.0;1404.0;1349.0;1404.0;1404.0;1404.0;808.0;1604.0;1473.0;1373.0;1373.0;653.0;753.0;820.0 2 68.05:[C]([C])[C][N][C];69.056:[C]([C])[C][N][C];70.0655:[C]([C])[C][N][C];71.0369:C([C])([N][C])=O;86.0603:[C][C]C([N][C])=O;87.0644:[C][C]C([N][C])=O;96.0455:[C]([C]C([N][C])=O)[C];98.0491:[C]([C]C([N][C])=O)[C];104.0588:[C]([C]=[C]C#N)[C][C][C];114.0557:[C]([C])[C](N([C])[C]=O)[O];115.0544:[C]([C])[C](N([C])[C]=O)[O];124.0648:C(=[C])(C#N)O[C]([C])[N][C];126.0433:[C]([C]C([N][C])=O)[C][C]=O;141.0691:[C]([C])[C](N([C])C([C][C])=O)[O];143.0857:[C]([C])[C](N([C])C([C][C])=O)[O];146.0601:[C]([C]=[C]C#N)[C]([C][C])C([C])=O;148.0769:[C]([C]=[C]C#N)[C]([C][C])C([C])=O;151.0518:C(=[C])(C#N)O[C]([C])N([C])[C]=O;152.0592:[C]1[C]C(N([C])[C]([C])[C]1[C]=O)=O;153.0674:[C]([C]C([N][C])=O)[C]([C])C([C])=O;162.0913:[C]([C])C([C]([C][C]=[C]C#N)[C][C])=O;169.0614:[C]([C][C][C](N([C])C([C])=O)[O])[C]=O;170.0692:[C]([C][C][C](N([C])C([C])=O)[O])[C]=O;197.1078:[C]1[C][C]C2([C]([C][C]C(N2[C])=O)C1=O)[O];198.1141:[C]1[C]C(N([C])C([C])(C1([C])C([C])=O)[O])=O;215.1185:[C]1[C][C][C](C([C][C]=[C]C#N)([C][C])C1=O)[N][C];216.1219:[C]1[C][C][C](C([C][C]=[C]C#N)([C][C])C1=O)[N][C];217.1237:[C]1[C][C][C](C([C][C]=[C]C#N)([C][C])C1=O)[N][C];233.1291:[C]1[C][C]C2(C([C][C]=C(C#N)O2)([C][C])C1=O)[N][C];234.1356:[C]1[C][C]C2(C([C][C]=C(C#N)O2)([C][C])C1=O)[N][C];243.1129:[C]1[C][C][C]2C([C][C]=[C]C#N)([C][C]C(N2[C])=O)C1=O 260.116092372 CNP0239006 C14H16N2O3 68.05:[C4H7N-H]+;69.056:[C4H7N]+;70.0655:[C4H7N]+H+;71.0369:[C3H5NO]+;86.0603:[C4H7NO]+H+;87.0644:[C4H7NO+H]+H+;96.0455:[C5H7NO-H]+;98.0491:[C5H7NO]+H+;104.0588:[C7H7N-H]+;114.0557:[C5H7NO2]+H+;115.0544:[C5H7NO2+H]+H+;124.0648:[C6H6N2O+H]+H+;126.0433:[C6H7NO2]+H+;141.0691:[C7H11NO2]+;143.0857:[C7H11NO2+H]+H+;146.0601:[C9H9NO-H]+;148.0769:[C9H9NO]+H+;151.0518:[C7H6N2O2]+H+;152.0592:[C8H9NO2]+H+;153.0674:[C8H11NO2]+;162.0913:[C10H11NO]+H+;169.0614:[C8H11NO3]+;170.0692:[C8H11NO3]+H+;197.1078:[C10H13NO3+H]+H+;198.1141:[C10H13NO3+2H]+H+;215.1185:[C13H16N2O-H]+;216.1219:[C13H16N2O]+;217.1237:[C13H16N2O]+H+;233.1291:[C13H16N2O2]+H+;234.1356:[C13H16N2O2+H]+H+;243.1129:[C14H16N2O2-H]+ UHFFFAOYSA NAHHYKFRHWKUMC 224.3881721343417 68.05_91.6;69.056_6.4;70.0655_13.1;71.0369_4.9;86.0603_309.2;87.0644_21.4;96.0455_6.7;98.0491_9.4;104.0588_17.8;114.0557_19.0;115.0544_5.9;124.0648_5.8;126.0433_5.8;141.0691_5.1;143.0857_6.9;146.0601_17.8;148.0769_17.8;151.0518_6.7;152.0592_10.3;153.0674_8.0;162.0913_5.0;169.0614_15.5;170.0692_82.1;197.1078_13.1;198.1141_5.4;215.1185_273.5;216.1219_58.3;217.1237_6.9;233.1291_104.7;234.1356_7.7;243.1129_29.7 31 55 376 376_CNP0239006 0.658765874054881 0.5589581110852527 InChI=1S/C14H16N2O3/c15-14(9-17-10-14)7-11-6-13(19-16-11)8-18-12-4-2-1-3-5-12/h1-6H,7-10,15H2 1268.0;1168.0;1068.0;448.0;348.0;348.0;708.0;908.0;908.0;1056.0;1760.0;1355.0;1455.0;1455.0;1156.0;1455.0;665.0;448.0;348.0;360.0;765.0;865.0;1280.0;2644.0;1661.0;1761.0;1861.0;1725.0;2144.0;820.0 2 68.05:C([C])([C])([C])[N];69.056:C([C])([C])([C])[N];70.0655:C([C])([C])([C])[N];71.0369:[C]1([C]O[C]1)[N];86.0603:C1([C])([C]O[C]1)[N];87.0644:C1([C])([C]O[C]1)[N];96.0455:c1([c]c([C])on1)[C];98.0491:c1([c]c([C])on1)[C];114.0557:c1([c]c([C][O])on1)[C];124.0648:c1([c][c]on1)[C][C]([C])[N];126.0433:c([c])([C][C]1[C]O[C]1)no;128.0504:[c]([C]C1([C]O[C]1)[N])no;130.0652:[c]([C]C1([C]O[C]1)[N])no;131.0498:[c]1[c][c][c]c([c]1)O[C][c][c];141.0691:c1([c][c]on1)[C][C]([C][O])[N];143.0857:c([c])([C]C1([C]O[C]1)[N])no;151.0518:c1([c]c([C])on1)[C][C]2[C]O[C]2;152.0592:c1([c][c]on1)[C]C2([C]O[C]2)[N];153.0674:c1([c][c]on1)[C]C2([C]O[C]2)[N];168.0814:c1([c]c([C])on1)[C]C2([C]O[C]2)[N];169.0614:c1([c]c([C][O])on1)[C][C]2[C]O[C]2;170.0692:c1([c]c([C][O])on1)[C][C]2[C]O[C]2;170.0966:c1([c]c([C][O])on1)[C]C([C])([C])[N];197.1078:[c]([c]c([C]O[c][c])o)[C]C1([C]O[C]1)[N];215.1185:[c]1[c][c][c]c([c]1)O[C][c][c][c][C][C]2[C]O[C]2;216.1219:[c]1[c][c][c]c([c]1)O[C][c][c][c][C][C]2[C]O[C]2;217.1237:[c]1[c][c][c]c([c]1)O[C][c][c][c][C][C]2[C]O[C]2;233.1291:[c]1[c][c][c]c([c]1)O[C]c([c][c][C][C]2[C]O[C]2)o;234.1356:[c]([c])c([c][c])O[C]c1[c]c([C]C([C])([C])[N])no1;243.1129:[c]1[c][c][c]c([c]1)O[C]c2[c]c([C]C([C])([C])[N])no2 260.116092372 CNP0015274 C14H16N2O3 68.05:[C4H8N-2H]+;69.056:[C4H8N-H]+;70.0655:[C4H8N]+;71.0369:[C3H6NO-H]+;86.0603:[C4H8NO]+;87.0644:[C4H8NO]+H+;96.0455:[C5H5NO]+H+;98.0491:[C5H5NO+2H]+H+;114.0557:[C5H5NO2+2H]+H+;124.0648:[C6H7N2O]+H+;126.0433:[C6H6NO2+H]+H+;128.0504:[C5H8N2O2]+;130.0652:[C5H8N2O2+H]+H+;131.0498:[C9H8O-H]+;141.0691:[C6H7N2O2+H]+H+;143.0857:[C6H9N2O2+H]+H+;151.0518:[C8H9NO2]+;152.0592:[C7H9N2O2-H]+;153.0674:[C7H9N2O2]+;168.0814:[C8H11N2O2]+H+;169.0614:[C8H9NO3+H]+H+;170.0692:[C8H9NO3+2H]+H+;170.0966:[C8H11N2O2+2H]+H+;197.1078:[C10H12NO3+2H]+H+;215.1185:[C14H14O2]+H+;216.1219:[C14H14O2+H]+H+;217.1237:[C14H14O2+2H]+H+;233.1291:[C14H14O3+2H]+H+;234.1356:[C13H15N2O2+2H]+H+;243.1129:[C14H16N2O2-H]+ UHFFFAOYSA LWKUDXRZXANQIB 222.53091767006663 68.05_91.6;69.056_6.4;70.0655_13.1;71.0369_4.9;86.0603_309.2;87.0644_21.4;96.0455_6.7;98.0491_9.4;114.0557_19.0;124.0648_5.8;126.0433_5.8;128.0504_5.1;130.0652_6.5;131.0498_5.8;141.0691_5.1;143.0857_6.9;151.0518_6.7;152.0592_10.3;153.0674_8.0;168.0814_9.2;169.0614_15.5;170.0692_82.1;170.0966_57.1;197.1078_13.1;215.1185_273.5;216.1219_58.3;217.1237_6.9;233.1291_104.7;234.1356_7.7;243.1129_29.7 30 55 376 376_CNP0015274 0.6683305339255677 0.5584450127167006 InChI=1S/C14H16N2O3/c1-9(17)13-11(14(18)16(2)3)12(15-19-13)10-7-5-4-6-8-10/h4-9,17H,1-3H3 1967.0;1967.0;2067.0;448.0;1324.0;1325.0;1573.0;1673.0;1673.0;1219.0;896.0;1767.0;1667.0;1767.0;1715.0;1573.0;1673.0;1630.0;896.0;1455.0;896.0;2449.0;1572.0;1672.0;1585.0;1968.0;2168.0;2549.0;908.0;653.0;708.0;1291.0;2644.0;1916.0;2067.0;2167.0;360.0 2 68.05:[C]([c])N([C])[C];69.056:[C]([c])N([C])[C];70.0655:[C]([c])N([C])[C];71.0369:N([C])([C])[C]=O;86.0603:C([c])(N([C])[C])=O;91.0552:[c]1[c][c][c]c([c]1)-[c];96.0455:[c][c]C(N([C])[C])=O;98.0491:[c][c]C(N([C])[C])=O;103.0547:[c]1[c][c][c]c([c]1)-[c][c];104.0588:[c]1[c][c][c]c([c]1)-[c][n];114.0557:[C]([C])(c1[c][c]no1)[O];115.0544:[c]([c]C(N([C])[C])=O)o;117.0571:[c]1[c][c][c]c([c]1)-c([c])[n];118.0654:[c]1[c][c][c]c([c]1)-c([c])[n];124.0648:[C]([C])[c][c]C(N([C])[C])=O;126.0433:[c]([c]C(N([C])[C])=O)o[n];128.0504:[c]([c]C(N([C])[C])=O)o[n];131.0498:[c]1[c][c][c]c([c]1)-[c][c][C]=O;141.0691:[c]1c([c]on1)C(N([C])[C])=O;143.0857:[C]([C])([c][c]C(N([C])[C])=O)[O];146.0601:[c]1[c][c][c]c([c]1)-c2[c][c]on2;148.0769:[c]([c])c([c])-[c][c]C(N([C])[C])=O;151.0518:c1(-[c])c([c]on1)C(N([C])[C])=O;152.0592:c1(-[c])c([c]on1)C(N([C])[C])=O;153.0674:[C]([C])c([c]C(N([C])[C])=O)o[n];158.0963:[c]1[c][c][c]c([c]1)-[c][c][C]N([C])[C];160.1136:[c]1[c][c][c]c([c]1)-[c][c][C]N([C])[C];162.0913:[c]([c])c([c][c])-[c][c]C(N([C])[C])=O;168.0814:[C]([C])c1c([c]no1)C(N([C])[C])=O;169.0614:[C]([C])(c1c([c]no1)C([N][C])=O)[O];170.0692:[c]1[c][c][c]c([c]1)-c2[c]c([C][C])on2;170.0966:[C]([C])(c1c([c]no1)[C]N([C])[C])[O];197.1078:[C]([C])(c(c([c]-[c][c])C(N([C])[C])=O)o)[O];215.1185:[c]1[c][c][c]c([c]1)-[c]c([c][C][C])C(N([C])[C])=O;233.1291:[c]([c])c([c][c])-c1c(c([C]([C])[O])on1)[C]N([C])[C];234.1356:[c]([c])c([c][c])-c1c(c([C]([C])[O])on1)[C]N([C])[C];243.1129:[c]1[c][c][c]c([c]1)-c2c(c([C][C])on2)C(N([C])[C])=O 260.116092372 CNP0017307 C14H16N2O3 68.05:[C4H6N]+;69.056:[C4H6N]+H+;70.0655:[C4H6N+H]+H+;71.0369:[C3H6NO-H]+;86.0603:[C4H6NO+H]+H+;91.0552:[C7H5+H]+H+;96.0455:[C5H6NO]+;98.0491:[C5H6NO+H]+H+;103.0547:[C8H5+H]+H+;104.0588:[C7H5N]+H+;114.0557:[C5H5NO2+2H]+H+;115.0544:[C5H6NO2+2H]+H+;117.0571:[C8H5N+H]+H+;118.0654:[C8H5N+2H]+H+;124.0648:[C7H9NO]+H+;126.0433:[C5H6N2O2]+;128.0504:[C5H6N2O2+H]+H+;131.0498:[C9H5O+H]+H+;141.0691:[C6H6N2O2+2H]+H+;143.0857:[C7H11NO2+H]+H+;146.0601:[C9H5NO+2H]+H+;148.0769:[C9H9NO]+H+;151.0518:[C7H6N2O2]+H+;152.0592:[C7H6N2O2+H]+H+;153.0674:[C7H9N2O2]+;158.0963:[C11H11N]+H+;160.1136:[C11H11N+2H]+H+;162.0913:[C10H10NO+H]+H+;168.0814:[C8H9N2O2+2H]+H+;169.0614:[C7H8N2O3]+H+;170.0692:[C11H8NO]+;170.0966:[C8H11N2O2+2H]+H+;197.1078:[C10H12NO3+2H]+H+;215.1185:[C14H14NO+2H]+H+;233.1291:[C13H15N2O2+H]+H+;234.1356:[C13H15N2O2+2H]+H+;243.1129:[C14H14N2O2]+H+ UHFFFAOYSA DZFNJISHXKDZEC 222.32664431121464 68.05_91.6;69.056_6.4;70.0655_13.1;71.0369_4.9;86.0603_309.2;91.0552_51.1;96.0455_6.7;98.0491_9.4;103.0547_154.6;104.0588_17.8;114.0557_19.0;115.0544_5.9;117.0571_5.0;118.0654_5.0;124.0648_5.8;126.0433_5.8;128.0504_5.1;131.0498_5.8;141.0691_5.1;143.0857_6.9;146.0601_17.8;148.0769_17.8;151.0518_6.7;152.0592_10.3;153.0674_8.0;158.0963_25.0;160.1136_29.7;162.0913_5.0;168.0814_9.2;169.0614_15.5;170.0692_82.1;170.0966_57.1;197.1078_13.1;215.1185_273.5;233.1291_104.7;234.1356_7.7;243.1129_29.7 37 55 376 376_CNP0017307 0.657686263628149 0.5377537827427811 InChI=1S/C14H16N2O3/c1-8(2)15-12(17)7-10-13(18)9-5-3-4-6-11(9)16-14(10)19/h3-6,8H,7H2,1-2H3,(H,15,17)(H2,16,18,19) 708.0;708.0;808.0;696.0;348.0;348.0;1672.0;1572.0;1784.0;1730.0;1584.0;1572.0;1573.0;1224.0;1324.0;1572.0;1772.0;1685.0;1585.0;1585.0;1685.0;1325.0;1225.0;2648.0;2549.0;2649.0;1684.0;1784.0;1324.0;360.0 2 68.05:[C]([C])([C])N=[C];69.056:[C]([C])([C])N=[C];70.0655:[C]([C])([C])N=[C];71.0369:[C]([C])N=[C][O];86.0603:[C]([C])([C])N=[C][O];87.0644:[C]([C])([C])N=[C][O];96.0455:[C]([C])N=C([C][c])[O];98.0491:[C]([C])N=C([C][c])[O];104.0588:[c]1[c][c][c]c([c]1)n[c];115.0544:[c]([C]C(=[N])[O])c([n])[O];124.0648:[C]([C])([C])N=[C][C][c][c][O];126.0433:[C]([C])N=C([C][c][c][O])[O];131.0498:[c]1[c][c]c([c][c]1)c([c][C])[O];141.0691:[C]([C])([C])N=C([C][c][c][O])[O];143.0857:[C]([C])([C])N=C([C][c][c][O])[O];146.0601:[c]1[c][c][c]c([c]1)nc([c][C])[O];148.0769:[c]1[c][c][c]c([c]1)nc([c][C])[O];151.0518:[C]([C])([C])N=[C][C]c([c][O])[c][O];152.0592:[C]([C])([C])N=[C][C]c([c][O])[c][O];153.0674:[C]([C])([C])N=[C][C]c([c][O])[c][O];168.0814:[C]([C])([C])N=[C][C]c([c][O])c([n])[O];169.0614:[C]([C])([C])N=C([C]c([c][O])[c][O])[O];170.0692:[C]([C])([C])N=C([C]c([c][O])[c][O])[O];170.0966:[C]([C])([C])N=C([C][c]c(n[c])[O])[O];197.1078:[C]([C])([C])N=C([C]c(c([c][c])[O])[c][O])[O];198.1141:[C]([C])([C])N=C([C]c(c([c][c])[O])[c][O])[O];215.1185:[c]1[c][c][c]c([c]1)nc([c][C][C]=N[C]([C])[C])[O];216.1219:[c]1[c][c][c]c([c]1)nc([c][C][C]=N[C]([C])[C])[O];233.1291:[c]1[c][c][c]c([c]1)nc([c][C]C(=N[C]([C])[C])[O])[O];243.1129:[c]1[c][c]c2c([c]1)nc(c([C][C]=N[C]([C])[C])c2[O])[O] 260.116092372 CNP0422630 C14H16N2O3 68.05:[C4H6N]+;69.056:[C4H6N]+H+;70.0655:[C4H6N+H]+H+;71.0369:[C3H5NO]+;86.0603:[C4H8NO]+;87.0644:[C4H8NO]+H+;96.0455:[C5H7NO-H]+;98.0491:[C5H7NO]+H+;104.0588:[C7H3N+2H]+H+;115.0544:[C4H4N2O2+2H]+H+;124.0648:[C7H9NO]+H+;126.0433:[C6H8NO2]+;131.0498:[C9H7O]+;141.0691:[C7H11NO2]+;143.0857:[C7H11NO2+H]+H+;146.0601:[C9H7NO]+H+;148.0769:[C9H7NO+2H]+H+;151.0518:[C8H10NO2-H]+;152.0592:[C8H10NO2]+;153.0674:[C8H10NO2]+H+;168.0814:[C8H10N2O2+H]+H+;169.0614:[C8H12NO3-H]+;170.0692:[C8H12NO3]+;170.0966:[C8H11N2O2+2H]+H+;197.1078:[C10H13NO3+H]+H+;198.1141:[C10H13NO3+2H]+H+;215.1185:[C13H13N2O+H]+H+;216.1219:[C13H13N2O+2H]+H+;233.1291:[C13H15N2O2+H]+H+;243.1129:[C14H14N2O2]+H+ UHFFFAOYSA KPOCDUZAWSRFAC 214.08910682405147 68.05_91.6;69.056_6.4;70.0655_13.1;71.0369_4.9;86.0603_309.2;87.0644_21.4;96.0455_6.7;98.0491_9.4;104.0588_17.8;115.0544_5.9;124.0648_5.8;126.0433_5.8;131.0498_5.8;141.0691_5.1;143.0857_6.9;146.0601_17.8;148.0769_17.8;151.0518_6.7;152.0592_10.3;153.0674_8.0;168.0814_9.2;169.0614_15.5;170.0692_82.1;170.0966_57.1;197.1078_13.1;198.1141_5.4;215.1185_273.5;216.1219_58.3;233.1291_104.7;243.1129_29.7 30 55 376 376_CNP0422630 0.6573787980906416 0.4556815568009239 InChI=1S/C14H16N2O3/c1-14-7-9(8-5-3-4-6-10(8)19-2)11(12(17)15-14)13(18)16-14/h3-6,9,11H,7H2,1-2H3,(H,15,17)(H,16,18) 1613.0;1713.0;1256.0;2020.0;1449.0;1349.0;1056.0;1156.0;1256.0;1714.0;1756.0;1156.0;696.0;796.0;696.0;2077.0;1656.0;1572.0;448.0;348.0;1877.0;2342.0;1521.0;1061.0;1936.0;360.0 2 71.0369:[C]([C])N=[C][O];86.0603:[C]([C])([C])N=[C][O];91.0552:[c]1[c][c]c([C])[c][c]1;93.0698:[c]([c][c][c][C][C])[c];96.0455:C([C])(=N[C]([C])[C])[O];98.0491:C([C])(=N[C]([C])[C])[O];103.0547:[c]1[c][c]c([C][C])[c][c]1;104.0588:[c]1[c][c]c([C][C])[c][c]1;105.0712:[c]1[c][c]c([C][C])[c][c]1;114.0557:[C]([C]C(=N[C][C])[O])[O];115.0544:[C]([C])(N=[C][O])N=[C][O];124.0648:[C]=1[C]C(=NC([C])([C])N1)[O];126.0433:C=1([C]C(=N[C]([C])N1)[O])[O];128.0504:C=1([C]C(=N[C]([C])N1)[O])[O];141.0691:C=1([C]C(=NC([C])([C])N1)[O])[O];146.0601:[c]([c])[c][C]1[C][C]([C])N=C([C]1)[O];148.0769:[c]([c])c([C]([C])[C])c([c][c])O[C];151.0518:[C]1([C][C]2N=C([C]1C(=N2)[O])[O])[c];152.0592:[C]1[C]C2([C])N=C([C]1C(=N2)[O])[O];153.0674:[C]1[C]C2([C])N=C([C]1C(=N2)[O])[O];162.0913:[c][c][c][c][C]1[C][C]([C])N=C([C]1)[O];197.1078:[C]1([C][C]([C])N=C([C]1[C][O])[O])[c][c]O[C];215.1185:[c]1[c][c]c([C]2[C]C([C])([N])N=[C][C]2)c([c]1)O[C];233.1291:[c]1[c][c]c([C]2[C]C([C])([N])N=C([C]2)[O])c([c]1)O[C];234.1356:[c]1[c][c]c([C]([C][C][C])[C]([C][O])[C][O])c([c]1)O[C];243.1129:[c]1[c][c]c([C]2[C]C3([C])N=[C][C]2C(=N3)[O])c([c]1)O[C] 260.116092372 CNP0398626 C14H16N2O3 71.0369:[C3H4NO]+H+;86.0603:[C4H6NO+H]+H+;91.0552:[C7H4+2H]+H+;93.0698:[C7H7+H]+H+;96.0455:[C5H7NO-H]+;98.0491:[C5H7NO]+H+;103.0547:[C8H6]+H+;104.0588:[C8H6+H]+H+;105.0712:[C8H6+2H]+H+;114.0557:[C5H6NO2+H]+H+;115.0544:[C4H5N2O2+H]+H+;124.0648:[C6H6N2O+H]+H+;126.0433:[C5H6N2O2]+;128.0504:[C5H6N2O2+H]+H+;141.0691:[C6H8N2O2]+H+;146.0601:[C9H10NO-2H]+;148.0769:[C10H11O]+H+;151.0518:[C7H6N2O2]+H+;152.0592:[C7H9N2O2-H]+;153.0674:[C7H9N2O2]+;162.0913:[C10H11NO]+H+;197.1078:[C10H12NO3+2H]+H+;215.1185:[C13H12N2O+2H]+H+;233.1291:[C13H15N2O2+H]+H+;234.1356:[C14H16O3+H]+H+;243.1129:[C14H14N2O2]+H+ UHFFFAOYSA GCJMOFKZDMMILQ 181.4147303513556 71.0369_4.9;86.0603_309.2;91.0552_51.1;93.0698_19.0;96.0455_6.7;98.0491_9.4;103.0547_154.6;104.0588_17.8;105.0712_9.0;114.0557_19.0;115.0544_5.9;124.0648_5.8;126.0433_5.8;128.0504_5.1;141.0691_5.1;146.0601_17.8;148.0769_17.8;151.0518_6.7;152.0592_10.3;153.0674_8.0;162.0913_5.0;197.1078_13.1;215.1185_273.5;233.1291_104.7;234.1356_7.7;243.1129_29.7 26 55 376 376_CNP0398626 0.6589381750165573 0.433876205272293 InChI=1S/C19H16O/c20-19-17(13-15-7-3-1-4-8-15)11-12-18(19)14-16-9-5-2-6-10-16/h1-10,13-14H,11-12H2 612.0;2020.0;696.0;796.0;1920.0;1439.0;796.0;696.0;1639.0;1439.0;696.0;1408.0;1308.0;1408.0;2120.0;1555.0;1244.0;1091.0;712.0;612.0;1291.0;1324.0;2648.0;696.0;796.0;843.0 2 91.0552:[c]1[c][c][c]c([c]1)[C];93.0698:[c]([c])[c][C]=[C][C][C];103.0547:[c]1[c][c][c]c([c]1)[C]=[C];104.0588:[c]1[c][c][c]c([c]1)[C]=[C];105.0712:[c]([c])c([c])[C]=[C][C][C];114.0557:[c]1[c][c][c]c([c]1)[C]=[C][C];115.0544:[c]1[c][c][c]c([c]1)[C]=[C][C];117.0724:[c]1[c][c][c]c([c]1)[C]=[C][C];126.0433:[c]1[c][c][c]c([c]1)[C]=C([C])[C];128.0504:[c]1[c][c][c]c([c]1)[C]=C([C])[C];131.0498:[c]1[c][c][c]c([c]1)[C]=[C][C]=O;141.0691:[c]1[c][c][c]c([c]1)[C]=[C][C][C][C];143.0857:[c]1[c][c][c]c([c]1)[C]=[C][C][C][C];144.0821:[c]1[c][c][c]c([c]1)[C]=[C][C][C][C];148.0769:[c]([c])c([c][c])[C]=C([C][C])[C]=O;152.0592:[c]1[c][c][c]c([c]1)[C]=C2[C][C][C][C]2;153.0674:[c]1[c][c][c]c([c]1)[C]=[C][C][C][C]=[C];168.0814:[c]1[c][c][c]c([c]1)[C]=C2[C][C]C(=[C])[C]2;169.0614:[c]1[c][c][c]c([c]1)[C]=C2[C][C][C]C2=O;170.0692:[c]1[c][c][c]c([c]1)[C]=C2[C][C][C]C2=O;170.0966:[c]1[c][c][c]c([c]1)[C]=C2[C][C]C(=[C])[C]2;197.1078:[c]1[c][c][c]c([c]1)[C]=C2[C][C]C(=[C][c])C2=O;198.1141:[c]([c])c([c][c])[C]=C1[C][C]C(=[C][c][c])C1=O;233.1291:[c]1[c][c][c]c([c]1)[C]=[C][C][C][C]=[C]c2[c][c][c][c][c]2;234.1356:[c]1[c][c][c]c([c]1)[C]=[C][C][C][C]=[C]c2[c][c][c][c][c]2;243.1129:[c]1[c][c][c]c([c]1)[C]=C2[C][C]C(=[C]c3[c][c][c][c][c]3)[C]2 260.120115132 CNP0028599 C19H16O 91.0552:[C7H6]+H+;93.0698:[C7H7+H]+H+;103.0547:[C8H6]+H+;104.0588:[C8H6+H]+H+;105.0712:[C8H8]+H+;114.0557:[C9H6]+;115.0544:[C9H8-H]+;117.0724:[C9H8]+H+;126.0433:[C10H8-2H]+;128.0504:[C10H8]+;131.0498:[C9H6O]+H+;141.0691:[C11H10-H]+;143.0857:[C11H10]+H+;144.0821:[C11H10+H]+H+;148.0769:[C10H9O+2H]+H+;152.0592:[C12H10-2H]+;153.0674:[C12H11-2H]+;168.0814:[C13H11]+H+;169.0614:[C12H10O-H]+;170.0692:[C12H10O]+;170.0966:[C13H11+2H]+H+;197.1078:[C14H11O+H]+H+;198.1141:[C14H11O+2H]+H+;233.1291:[C18H16]+H+;234.1356:[C18H16+H]+H+;243.1129:[C19H16-H]+ UHFFFAOYSA CVTOCKKPVXJIJK 172.7336417517762 91.0552_51.1;93.0698_19.0;103.0547_154.6;104.0588_17.8;105.0712_9.0;114.0557_19.0;115.0544_5.9;117.0724_5.2;126.0433_5.8;128.0504_5.1;131.0498_5.8;141.0691_5.1;143.0857_6.9;144.0821_5.4;148.0769_17.8;152.0592_10.3;153.0674_8.0;168.0814_9.2;169.0614_15.5;170.0692_82.1;170.0966_57.1;197.1078_13.1;198.1141_5.4;233.1291_104.7;234.1356_7.7;243.1129_29.7 26 55 376 376_CNP0028599 0.6038811851111943 0.4249569045108641 InChI=1S/C14H16N2O3/c1-9(2)7-16-8-15-11-6-13(19-4)12(18-3)5-10(11)14(16)17/h5-6,8H,1,7H2,2-4H3 710.0;610.0;1934.0;610.0;1834.0;961.0;1409.0;1061.0;1465.0;1629.0;753.0;2242.0;610.0;653.0;1303.0;653.0;1977.0;753.0;843.0;1529.0;653.0;1837.0;2067.0 2 68.05:C(=[C])([C])[C][n];69.056:C(=[C])([C])[C][n];70.0655:C(=[C])([C])[C][n];71.0369:n([C])([c])c=O;86.0603:[C]([C])[C]nc=O;96.0455:C(=[C])([C])[C]nc=O;96.0686:C(=[C])([C])[C]n[c][n];98.0491:C(=[C])([C])[C]nc=O;119.0721:C(=[C])([C])[C]n[c]n[c][c];121.0846:C(=[C])([C])[C]n[c]n[c][c];124.0648:C(=[C])([C])[C]n([c][n])c=O;126.0433:[c]([c]c([c]O[C])O[C])[n];131.0498:C(=[C])([C])[C]n1[c]n[c][c][c]1;146.0601:C(=[C])([C])[C]nc(c([c])[c][c])=O;148.0769:C(=[C])([C])[C]nc(c([c])[c][c])=O;151.0518:[c]1[c]c(c([c]c1[n])O[C])O[C];152.0592:[c]1[c]c(c([c]c1[n])O[C])O[C];153.0674:[c]([c]c(c([c])O[C])O[C])n[c];162.0913:C(=[C])([C])[C]n([c])c(c([c])[c][c])=O;215.1185:C(=[C])([C])[C]n1[c]nc2[c]c([c][c]c2[c]1)O[C];233.1291:C(=[C])([C])[C]n[c]nc1[c]c(c([c][c]1)O[C])O[C];234.1356:C(=[C])([C])[C]n[c]nc1[c]c(c([c][c]1)O[C])O[C];243.1129:C(=[C])([C])[C]n1[c]nc2[c]c(c([c]c2[c]1)O[C])O[C] 260.116092372 CNP0118004 C14H16N2O3 68.05:[C4H7N-H]+;69.056:[C4H7N]+;70.0655:[C4H7N]+H+;71.0369:[C3H3NO+H]+H+;86.0603:[C4H5NO+2H]+H+;96.0455:[C5H7NO-H]+;96.0686:[C5H8N2]+;98.0491:[C5H7NO]+H+;119.0721:[C7H8N2-H]+;121.0846:[C7H9N2]+;124.0648:[C6H8N2O]+;126.0433:[C6H7NO2]+H+;131.0498:[C8H8N2-H]+;146.0601:[C9H9NO-H]+;148.0769:[C9H9NO]+H+;151.0518:[C8H8NO2]+H+;152.0592:[C8H8NO2+H]+H+;153.0674:[C8H9NO2+H]+H+;162.0913:[C10H10NO+H]+H+;215.1185:[C13H12N2O+2H]+H+;233.1291:[C13H16N2O2]+H+;234.1356:[C13H16N2O2+H]+H+;243.1129:[C14H16N2O2-H]+ UHFFFAOYSA XPVPKLRJEIDKQB 169.1827134370185 68.05_91.6;69.056_6.4;70.0655_13.1;71.0369_4.9;86.0603_309.2;96.0455_6.7;96.0686_6.7;98.0491_9.4;119.0721_8.4;121.0846_77.3;124.0648_5.8;126.0433_5.8;131.0498_5.8;146.0601_17.8;148.0769_17.8;151.0518_6.7;152.0592_10.3;153.0674_8.0;162.0913_5.0;215.1185_273.5;233.1291_104.7;234.1356_7.7;243.1129_29.7 23 55 376 376_CNP0118004 0.6029404155998511 0.4032294309603462 InChI=1S/C14H16N2O3/c1-4-5-6-16-9-15-11-8-13(19-3)12(18-2)7-10(11)14(16)17/h4-5,7-9H,6H2,1-3H3 710.0;610.0;1934.0;610.0;1834.0;961.0;1365.0;1061.0;1629.0;753.0;2242.0;610.0;653.0;1303.0;653.0;1977.0;753.0;843.0;1529.0;653.0;1837.0;2067.0 2 68.05:[C]([C])=[C][C][n];69.056:[C]([C])=[C][C][n];70.0655:[C]([C])=[C][C][n];71.0369:[C]([C])nc=O;96.0455:[C]([C])=[C][C]nc=O;96.0686:[C]([C])=[C][C]n[c][n];98.0491:[C]([C])=[C][C]nc=O;119.0721:[C]([C])=[C][C]n[c]n[c][c];121.0846:[C]([C])=[C][C]n[c]n[c][c];124.0648:[C]([C])=[C][C]n([c][n])c=O;126.0433:[c]([c]c([c]O[C])O[C])[n];131.0498:[C]([C])=[C][C]n1[c]n[c][c][c]1;146.0601:[C]([C])=[C][C]nc(c([c])[c][c])=O;148.0769:[C]([C])=[C][C]nc(c([c])[c][c])=O;151.0518:[c]1[c]c(c([c]c1[n])O[C])O[C];152.0592:[c]1[c]c(c([c]c1[n])O[C])O[C];153.0674:[c]([c]c(c([c])O[C])O[C])n[c];162.0913:[C]([C])=[C][C]n([c])c(c([c])[c][c])=O;215.1185:[C]([C])=[C][C]n1[c]nc2[c]c([c][c]c2[c]1)O[C];233.1291:[C]([C])=[C][C]n[c]nc1[c]c(c([c][c]1)O[C])O[C];234.1356:[C]([C])=[C][C]n[c]nc1[c]c(c([c][c]1)O[C])O[C];243.1129:[C]([C])=[C][C]n1[c]nc2[c]c(c([c]c2[c]1)O[C])O[C] 260.116092372 CNP0395894 C14H16N2O3 68.05:[C4H7N-H]+;69.056:[C4H7N]+;70.0655:[C4H7N]+H+;71.0369:[C3H3NO+H]+H+;96.0455:[C5H7NO-H]+;96.0686:[C5H8N2]+;98.0491:[C5H7NO]+H+;119.0721:[C7H8N2-H]+;121.0846:[C7H9N2]+;124.0648:[C6H8N2O]+;126.0433:[C6H7NO2]+H+;131.0498:[C8H8N2-H]+;146.0601:[C9H9NO-H]+;148.0769:[C9H9NO]+H+;151.0518:[C8H8NO2]+H+;152.0592:[C8H8NO2+H]+H+;153.0674:[C8H9NO2+H]+H+;162.0913:[C10H10NO+H]+H+;215.1185:[C13H12N2O+2H]+H+;233.1291:[C13H16N2O2]+H+;234.1356:[C13H16N2O2+H]+H+;243.1129:[C14H16N2O2-H]+ UHFFFAOYSA OTHGQAVFSGHQTI 160.53262941111302 68.05_91.6;69.056_6.4;70.0655_13.1;71.0369_4.9;96.0455_6.7;96.0686_6.7;98.0491_9.4;119.0721_8.4;121.0846_77.3;124.0648_5.8;126.0433_5.8;131.0498_5.8;146.0601_17.8;148.0769_17.8;151.0518_6.7;152.0592_10.3;153.0674_8.0;162.0913_5.0;215.1185_273.5;233.1291_104.7;234.1356_7.7;243.1129_29.7 22 55 376 376_CNP0395894 0.5926932995869613 0.3780423533402081 InChI=1S/C12H15F3N2O/c1-7-11(9-3-4-10(18)5-9)8(2)17(16-7)6-12(13,14)15/h3-4,9-10,18H,5-6H2,1-2H3 1817.0;1917.0;2021.0;1921.0;753.0;1685.0;1585.0;1201.0;1585.0;1481.0;2122.0;1381.0;1201.0;1481.0;1001.0;1569.0;1121.0;1201.0;1818.0;1482.0;1570.0;1326.0;1572.0;1672.0;1772.0;1122.0;1380.0;1280.0;1280.0;360.0 2 68.05:c([C])([c][C])[n];69.056:c([C])([c][C])[n];91.0552:[C]=[C][C]([C])[c][c][C];93.0698:[C]=[C][C]([C])[c][c][C];96.0686:c1([C])[c]c([C])nn1;103.0547:[C]1=[C][C]([C][C]1)[c][c][C];104.0588:[C]1=[C][C]([C][C]1)[c][c][C];105.0457:c1([C])c(c([C])nn1)[C];105.0712:[C]1=[C][C]([C][C]1)[c][c][C];117.0571:[C]1=[C][C]([C][C]1)[c]c([C])[n];117.0724:[C]=[C][C]([C])c([c][C])[c][C];118.0654:[C]1=[C][C]([C][C]1)[c]c([C])[n];119.0721:c1([C])c(c([C])nn1)[C][C];120.0813:[C]1=[C][C]([C][C]1)[c]c([C])[n];121.0846:c1([C])c(c([C])nn1)[C][C];124.0648:[C]1=[C][C]([C][C]1[O])[c][c][n];126.0433:[c]([C])n[C]C(F)(F)F;131.0498:[C]=[C][C]c1c([C])nnc1[C];132.0807:[C]=[C][C]([C])c(c([C])[n])[c][C];144.0821:[C]1=[C][C]([C][C]1)c(c([C])[n])[c][C];146.0601:[C]1=[C][C]([C][C]1[O])c([c][n])[c][C];148.0769:[C]1=[C][C]([C][C]1[O])c([c][C])[c][C];151.0518:[c]([C])n([C]C(F)(F)F)n[c];152.0592:[c]([C])n([C]C(F)(F)F)n[c];153.0674:[c]([C])n([C]C(F)(F)F)n[c];162.0913:[C]1=[C][C]([C][C]1[O])c(c([C])[n])[c][C];169.0614:c1([C])c(c([C])n([C][C](F)F)n1)[C];170.0692:c1([C])c(c([C])n([C][C](F)F)n1)[C];217.1237:c1([C])c(c([C])n([C][C](F)F)n1)[C][C][C][O];243.1129:[C]1=[C][C]([C][C]1)c2c([C])nn([C]C(F)(F)F)c2[C] 260.11364776 CNP0010529 C12H15F3N2O 68.05:[C4H4N+H]+H+;69.056:[C4H4N+2H]+H+;91.0552:[C7H8-H]+;93.0698:[C7H8]+H+;96.0686:[C5H6N2+H]+H+;103.0547:[C8H8-H]+;104.0588:[C8H8]+;105.0457:[C6H7N2-2H]+;105.0712:[C8H8]+H+;117.0571:[C8H8N-H]+;117.0724:[C9H11-2H]+;118.0654:[C8H8N]+;119.0721:[C7H9N2-2H]+;120.0813:[C8H8N+H]+H+;121.0846:[C7H9N2]+;124.0648:[C7H7NO+2H]+H+;126.0433:[C4H5F3N+H]+H+;131.0498:[C8H9N2-2H]+;132.0807:[C9H11N-H]+;144.0821:[C10H11N-H]+;146.0601:[C9H10NO-2H]+;148.0769:[C10H13O-H]+;151.0518:[C5H5F3N2]+H+;152.0592:[C5H5F3N2+H]+H+;153.0674:[C5H5F3N2+2H]+H+;162.0913:[C10H13NO-H]+;169.0614:[C8H9F2N2-2H]+;170.0692:[C8H9F2N2-H]+;217.1237:[C10H13F2N2O+H]+H+;243.1129:[C12H13F3N2]+H+ UHFFFAOYSA YAZHTPRBHQLVTK 150.50521700742814 68.05_91.6;69.056_6.4;91.0552_51.1;93.0698_19.0;96.0686_6.7;103.0547_154.6;104.0588_17.8;105.0457_5.4;105.0712_9.0;117.0571_5.0;117.0724_5.2;118.0654_5.0;119.0721_8.4;120.0813_999.0;121.0846_77.3;124.0648_5.8;126.0433_5.8;131.0498_5.8;132.0807_6.4;144.0821_5.4;146.0601_17.8;148.0769_17.8;151.0518_6.7;152.0592_10.3;153.0674_8.0;162.0913_5.0;169.0614_15.5;170.0692_82.1;217.1237_6.9;243.1129_29.7 30 55 376 376_CNP0010529 0.5825325449988688 0.3730428084571141 InChI=1S/C14H16N2O3/c1-9-7-10(2)16(15-9)14(17)11-5-6-12(18-3)13(8-11)19-4/h5-8H,1-4H3 1470.0;1570.0;2346.0;2246.0;1469.0;2450.0;2550.0;2650.0;2346.0;2446.0;305.0;2446.0;1673.0;2650.0;1291.0;1303.0;1965.0;1967.0;2167.0;843.0;2067.0;348.0;2446.0;2067.0 2 68.05:[c]([c][c][C])[n];69.056:[c]([c][c][C])[n];71.0369:[c]([C])n[C]=O;96.0455:[c][c]c([c])C([n])=O;96.0686:c1([C])[c]c([C])nn1;98.0491:c([C])([c])n([C]=O)[n];105.0457:c1([C])[c]c([C])n([C])n1;119.0721:c1([C])[c]c([C])n([C][c])n1;121.0846:c1([C])[c]c([C])n([C][c])n1;124.0648:c1([C])[c]c([C])n([C]=O)n1;126.0433:c([c])([c][c]O[C])C([n])=O;131.0498:c1([C])[c]c([C])n([C][c][c])n1;146.0601:[c]([C])[c]c([C])nC(c([c])[c])=O;148.0769:[c]([C])[c]c([C])nC(c([c])[c])=O;151.0518:[c][c]c([c][c]O[C])C(n[n])=O;152.0592:[c][c]c([c][c]O[C])C(n[n])=O;153.0674:[c][c]c([c][c]O[C])C(n[n])=O;162.0913:[c][c]c([c])C(nc([C])[c][c][C])=O;169.0614:[c]([c]c(c([c])O[C])O[C])C([n])=O;170.0692:[c]([c]c([c]O[C])O[C])C(n[n])=O;215.1185:[c]1[c]c([c]c([c]1)O[C])[C]n2c([C])[c]c([C])n2;233.1291:[c]1[c]c([c]c(c1O[C])O[C])[C]nc([C])[c][c][C];234.1356:c1([C])[c]c([C])n([C][c][c]c(c([c])O[C])O[C])n1;243.1129:[c]1[c]c([c]c(c1O[C])O[C])[C]n2c([C])[c]c([C])n2 260.116092372 CNP0287215 C14H16N2O3 68.05:[C4H4N+H]+H+;69.056:[C4H4N+2H]+H+;71.0369:[C3H3NO+H]+H+;96.0455:[C5H3NO+2H]+H+;96.0686:[C5H7N2]+H+;98.0491:[C4H4N2O+H]+H+;105.0457:[C6H7N2-2H]+;119.0721:[C7H7N2]+;121.0846:[C7H7N2+H]+H+;124.0648:[C6H7N2O]+H+;126.0433:[C6H5NO2+2H]+H+;131.0498:[C8H8N2-H]+;146.0601:[C9H9NO-H]+;148.0769:[C9H9NO]+H+;151.0518:[C7H6N2O2]+H+;152.0592:[C7H6N2O2+H]+H+;153.0674:[C7H6N2O2+2H]+H+;162.0913:[C10H10NO+H]+H+;169.0614:[C8H8NO3+2H]+H+;170.0692:[C7H7N2O3+2H]+H+;215.1185:[C13H12N2O+2H]+H+;233.1291:[C14H16NO2+2H]+H+;234.1356:[C13H15N2O2+2H]+H+;243.1129:[C14H16N2O2-H]+ UHFFFAOYSA HQUSXGZKUOWKDF 148.51481148561274 68.05_91.6;69.056_6.4;71.0369_4.9;96.0455_6.7;96.0686_6.7;98.0491_9.4;105.0457_5.4;119.0721_8.4;121.0846_77.3;124.0648_5.8;126.0433_5.8;131.0498_5.8;146.0601_17.8;148.0769_17.8;151.0518_6.7;152.0592_10.3;153.0674_8.0;162.0913_5.0;169.0614_15.5;170.0692_82.1;215.1185_273.5;233.1291_104.7;234.1356_7.7;243.1129_29.7 24 55 376 376_CNP0287215 0.5777230812141315 0.3458138253673708 InChI=1S/C14H16N2O3/c1-18-12-7-10-4-6-16(14(17)3-5-15)9-11(10)8-13(12)19-2/h7-8H,3-4,6,9H2,1-2H3 1772.0;1070.0;1001.0;1101.0;1201.0;1934.0;1834.0;1244.0;765.0;1496.0;753.0;1729.0;1303.0;1596.0;2167.0;843.0;696.0;1113.0 2 71.0369:C([C])([N][C])=O;86.0603:[C]([C])[N]C([C])=O;87.0644:[C]([C])[N]C([C])=O;91.0552:[C][C]c([c])c([c])[C];93.0698:[C][C]c([c])c([c])[C];96.0455:[C]([C])N([C])C([C])=O;96.0686:C([C][C][N][C][C])#N;98.0491:C([C]C([N][C])=O)#N;104.0588:[C]1[C]c([c])c([c])[C][N]1;124.0648:C([C]C(N([C][C])[C])=O)#N;131.0498:c1([C])[c][c]c([c]c1[C])O[C];146.0601:[C]1[C]c([c])c([c])[C]N1C([C])=O;148.0769:[C][C]c1[c][c]c([c]c1[C])O[C];162.0913:[C]1[C]c2[c][c]c([c]c2[C][N]1)O[C];215.1185:C([C][C]N1[C][C]c2[c][c]c([c]c2[C]1)O[C])#N;233.1291:C([C][C][N][C]c1[c]c(c([c]c1[C])O[C])O[C])#N;234.1356:C([C][C]N1[C][C][c]c([c]c([c]O[C])O[C])[C]1)#N;243.1129:C([C][C]N1[C][C]c2[c]c(c([c]c2[C]1)O[C])O[C])#N 260.116092372 CNP0385298 C14H16N2O3 71.0369:[C3H4NO]+H+;86.0603:[C4H6NO+H]+H+;87.0644:[C4H6NO+2H]+H+;91.0552:[C7H8-H]+;93.0698:[C7H8]+H+;96.0455:[C5H8NO-2H]+;96.0686:[C5H6N2+H]+H+;98.0491:[C4H4N2O+H]+H+;104.0588:[C7H8N-2H]+;124.0648:[C6H8N2O]+;131.0498:[C9H8O-H]+;146.0601:[C9H10NO-2H]+;148.0769:[C10H10O+H]+H+;162.0913:[C10H10NO+H]+H+;215.1185:[C13H12N2O+2H]+H+;233.1291:[C13H14N2O2+2H]+H+;234.1356:[C13H15N2O2+2H]+H+;243.1129:[C14H16N2O2-H]+ UHFFFAOYSA ULPHKIOVWKTWFC 137.67448110303934 71.0369_4.9;86.0603_309.2;87.0644_21.4;91.0552_51.1;93.0698_19.0;96.0455_6.7;96.0686_6.7;98.0491_9.4;104.0588_17.8;124.0648_5.8;131.0498_5.8;146.0601_17.8;148.0769_17.8;162.0913_5.0;215.1185_273.5;233.1291_104.7;234.1356_7.7;243.1129_29.7 18 55 376 376_CNP0385298 0.5807855563061685 0.3128575093446494 InChI=1S/C12H21O4P/c1-12(2)8-5-6-9(10(12)7-8)11(13)17(14,15-3)16-4/h6,8,10-11,13H,5,7H2,1-4H3 1079.0;1440.0;1440.0;1704.0;360.0;1408.0;1092.0;896.0;796.0 2 93.0698:[C]1[C][C]([C])C1([C])[C];104.0588:[C]=1[C][C]2[C][C]([C]1)[C]2[C];105.0712:[C]=1[C][C]2[C][C]([C]1)[C]2[C];126.0433:[O][C]P(O[C])O[C];151.0518:[C](=[C])[C]([O])P(O[C])O[C];215.1185:[C]=1[C][C]2[C][C](C1[C]([O])[P]O[C])C2([C])[C];233.1291:[C]1[C][C](C(=[C])[C]([O])P(O[C])O[C])C1([C])[C];234.1356:[C]1([C])[C][C]([C][C]([O])P(O[C])O[C])C1([C])[C];243.1129:[C]=1[C][C]2[C][C](C1[C]P(=O)(O[C])O[C])C2([C])[C] 260.117745782 CNP0025951 C12H21O4P 93.0698:[C7H10-H]+;104.0588:[C8H10-2H]+;105.0712:[C8H10-H]+;126.0433:[C3H8O3P+2H]+H+;151.0518:[C5H9O3P+2H]+H+;215.1185:[C11H17O2P+2H]+H+;233.1291:[C11H19O3P+2H]+H+;234.1356:[C11H20O3P+2H]+H+;243.1129:[C12H19O3P]+H+ UHFFFAOYSA FXHOTHKTMNVZEB 124.55400015443682 93.0698_19.0;104.0588_17.8;105.0712_9.0;126.0433_5.8;151.0518_6.7;215.1185_273.5;233.1291_104.7;234.1356_7.7;243.1129_29.7 9 55 376 376_CNP0025951 0.5445809170304221 0.2202865570786995 InChI=1S/C19H16O/c1-2-14-20-19(13-12-16-8-4-3-5-9-16)15-17-10-6-7-11-18(17)19/h2-11H,1,14-15H2 1160.0;1584.0;1584.0;1684.0;696.0;796.0;696.0;448.0;808.0;908.0;1324.0;1056.0;1156.0;2284.0;1397.0;708.0;808.0;796.0;1784.0 2 91.0552:[c]1[c][c]c([C])[c][c]1;103.0547:[c]1[c][c][c]c([c]1)C#[C];104.0588:[c]1[c][c]c2[C][C]c2[c]1;105.0712:[c]1[c][c]c2[C][C]c2[c]1;114.0557:[c]1[c][c][c]c([c]1)C#C[C];115.0544:[c]1[c][c][c]c([c]1)C#C[C];117.0724:[c]1[c][c]c2[C][C]([C])c2[c]1;126.0433:[c]1[c][c]c2[C][C](C#[C])c2[c]1;128.0504:[c]1[c][c]c2[C][C](C#[C])c2[c]1;131.0498:[c]1[c][c]c2[C][C](c2[c]1)O[C];141.0691:[c]1[c][c]c2[C][C](C#C[c])c2[c]1;148.0769:[c]1[c][c]c2[C][C](c2[c]1)O[C][C];151.0518:[c]1[c][c]c2[C][C](C#C[c][c])c2[c]1;152.0592:[c]1[c][c]c2[C][C](C#C[c][c])c2[c]1;153.0674:[c]1[c][c]c2[C][C](C#C[c][c])c2[c]1;169.0614:[C](=[C])[C]O[C]C#Cc1[c][c][c][c][c]1;170.0692:[C](=[C])[C]O[C]C#Cc1[c][c][c][c][c]1;197.1078:[C](=[C])[C]OC1(C#C[c])[C]c2[c][c][c][c]c21;198.1141:[C](=[C])[C]O[C](C#Cc([c][c])[c][c][c])[C][c] 260.120115132 CNP0205012 C19H16O 91.0552:[C7H6]+H+;103.0547:[C8H5+H]+H+;104.0588:[C8H6+H]+H+;105.0712:[C8H6+2H]+H+;114.0557:[C9H5]+H+;115.0544:[C9H5+H]+H+;117.0724:[C9H6+2H]+H+;126.0433:[C10H6]+;128.0504:[C10H6+H]+H+;131.0498:[C9H8O-H]+;141.0691:[C11H6+2H]+H+;148.0769:[C10H9O+2H]+H+;151.0518:[C12H7]+;152.0592:[C12H7]+H+;153.0674:[C12H7+H]+H+;169.0614:[C12H10O-H]+;170.0692:[C12H10O]+;197.1078:[C14H11O+H]+H+;198.1141:[C14H12O+H]+H+ UHFFFAOYSA MPDRAEUSYLIEHX 87.69989865953634 91.0552_51.1;103.0547_154.6;104.0588_17.8;105.0712_9.0;114.0557_19.0;115.0544_5.9;117.0724_5.2;126.0433_5.8;128.0504_5.1;131.0498_5.8;141.0691_5.1;148.0769_17.8;151.0518_6.7;152.0592_10.3;153.0674_8.0;169.0614_15.5;170.0692_82.1;197.1078_13.1;198.1141_5.4 19 55 376 376_CNP0205012 0.519839943988517 1.0 InChI=1S/C16H24O3/c1-2-3-5-9-14-13(11-12-15(14)17)8-6-4-7-10-16(18)19/h3,5,11-14H,2,4,6-10H2,1H3,(H,18,19) 448.0;896.0;796.0;348.0;1244.0;1044.0;1903.0;796.0;1044.0;696.0;1044.0;1091.0;1091.0;348.0;348.0;448.0;1291.0;348.0;1144.0;696.0;348.0;348.0;1508.0;348.0;348.0 2 57.0693:[C]([C])[C]=[C];67.0532:[C]([C][C][C])[C];79.0206:[C]1=[C][C][C]C1=O;87.0441:[C]([C])[C]C(=O)[O];93.0708:[C]([C][C])[C][C][C]=[C];95.0827:[C]([C][C])[C][C][C]=[C];105.0696:[C]([C])[C]=[C][C][C][C][C];107.0499:[C]([C])[C]1[C]=[C]C([C]1)=O;121.1006:[C]([C])[C]=[C][C][C][C][C]=[C];123.0805:[C]([C])[C]1[C]=[C]C([C]1[C])=O;123.1158:[C]([C])[C]=[C][C][C][C][C][C];133.101:[C]([C])[C]=[C][C][C]1[C][C]=[C][C]1;134.1053:[C]([C])[C]=[C][C][C]1[C][C]=[C][C]1;149.0952:[C]([C])[C]=[C][C][C]1[C][C]=[C]C1=O;150.0994:[C]([C])[C]=[C][C][C]1[C][C]=[C]C1=O;151.1119:[C]([C])[C]=[C][C][C]1[C][C]=[C]C1=O;173.1294:[C]([C])[C]=[C][C][C]1[C]([C][C][C])[C]=[C][C]1;177.125:[C]([C])[C]=[C][C][C]1[C]([C][C])[C]=[C]C1=O;183.1382:[C](=[C])[C][C][C][C][C][C][C][C]C(=O)[O];203.1418:[C]([C])=[C][C][C]1[C]([C][C][C][C][C])[C]=[C]C1=O;205.1581:[C]([C])[C]=[C][C][C]1[C]([C][C][C][C])[C]=[C]C1=O;209.1179:[C]([C][C][C]C(=O)[O])[C][C]1[C]=[C]C([C]1[C])=O;220.1093:[C](=[C])[C][C]([C][C][C][C][C][C]C(=O)[O])C([C])=O;235.1309:[C](=[C])[C][C]1[C]([C][C][C][C][C]C(=O)[O])[C]=[C]C1=O;249.1485:[C]([C])=[C][C][C]1[C]([C][C][C][C][C]C(=O)[O])[C]=[C]C1=O 264.172544628 CNP0347048 C16H24O3 57.0693:[C4H7+H]+H+;67.0532:[C5H9-2H]+;79.0206:[C5H4O-H]+;87.0441:[C4H7O2]+;93.0708:[C7H11-2H]+;95.0827:[C7H11]+;105.0696:[C8H11-2H]+;107.0499:[C7H8O-H]+;121.1006:[C9H13]+;123.0805:[C8H10O]+H+;123.1158:[C9H15]+;133.101:[C10H13]+;134.1053:[C10H13]+H+;149.0952:[C10H13O]+;150.0994:[C10H13O]+H+;151.1119:[C10H13O+H]+H+;173.1294:[C13H19-2H]+;177.125:[C12H17O]+;183.1382:[C11H17O2+H]+H+;203.1418:[C14H19O]+;205.1581:[C14H21O]+;209.1179:[C12H17O3]+;220.1093:[C13H18O3-2H]+;235.1309:[C14H19O3]+;249.1485:[C15H21O3]+ UHFFFAOYSA SZVNKXCDJUBPQO 1128.5975181683348 57.0693_749.2;67.0532_220.6;79.0206_183.1;87.0441_233.1;93.0708_195.6;95.0827_216.5;105.0696_582.8;107.0499_179.0;121.1006_328.8;123.0805_237.3;123.1158_212.3;133.101_499.5;134.1053_166.5;149.0952_457.9;150.0994_183.1;151.1119_541.1;173.1294_179.0;177.125_187.3;183.1382_499.5;203.1418_170.7;205.1581_362.1;209.1179_999.0;220.1093_353.8;235.1309_874.1;249.1485_387.1 25 43 891 891_CNP0347048 1.0 0.9619716017714576 InChI=1S/C16H24O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-19-16(17)15-18-2/h3-9,14-15H2,1-2H3 348.0;696.0;708.0;1091.0;696.0;796.0;696.0;696.0;708.0;796.0;796.0;908.0;696.0;696.0;796.0;808.0;708.0;808.0;908.0;448.0;708.0;1091.0;1191.0;448.0;448.0;348.0;348.0 2 57.0693:[C]([C])[C][C];67.0532:[C]([C])[C]C#[C];79.0206:C(#[C])C#C[C][O];87.0441:[C]([C]O[C])O[C];91.0542:[C]([C])[C]C#CC#[C];93.0708:[C]([C])[C][C][C]C#[C];95.0827:[C]([C])[C][C][C]C#[C];105.0696:[C]([C])[C][C]C#CC#[C];107.0499:[C]([C])C#CC#C[C][O];117.0683:[C]([C])[C][C][C]C#CC#[C];121.1006:[C]([C])[C][C][C][C][C]C#[C];123.0805:[C]([C])[C]C#CC#C[C][O];123.1158:[C]([C])[C][C][C][C][C]C#[C];133.101:[C]([C])[C][C][C][C]C#CC#[C];134.1053:[C]([C])[C][C][C][C]C#CC#[C];134.997:C(#[C])C#C[C]OC([C][O])=O;149.0952:[C]([C])[C][C][C]C#CC#C[C][O];150.0994:[C]([C])[C][C][C]C#CC#C[C][O];151.1119:[C]([C])[C][C][C]C#CC#C[C][O];153.053:C(#[C])C#C[C]OC([C]O[C])=O;177.125:[C]([C])[C][C][C][C][C]C#CC#C[C][O];203.1418:[C]([C])[C][C][C][C][C][C]C#CC#C[C]O[C];205.1581:[C]([C])[C][C][C][C][C][C]C#CC#C[C]O[C];209.1179:[C]([C])[C][C]C#CC#C[C]OC([C]O[C])=O;220.1093:[C]([C])[C][C][C]C#CC#C[C]OC([C]O[C])=O;235.1309:[C]([C])[C][C][C][C]C#CC#C[C]OC([C]O[C])=O;249.1485:[C]([C])[C][C][C][C][C]C#CC#C[C]OC([C]O[C])=O 264.172544628 CNP0275464 C16H24O3 57.0693:[C4H9]+;67.0532:[C5H6]+H+;79.0206:[C5H2O]+H+;87.0441:[C4H7O2]+;91.0542:[C7H6]+H+;93.0708:[C7H10-H]+;95.0827:[C7H10]+H+;105.0696:[C8H8]+H+;107.0499:[C7H6O]+H+;117.0683:[C9H10-H]+;121.1006:[C9H14-H]+;123.0805:[C8H8O+2H]+H+;123.1158:[C9H14]+H+;133.101:[C10H12]+H+;134.1053:[C10H12+H]+H+;134.997:[C7H4O3-H]+;149.0952:[C10H12O]+H+;150.0994:[C10H12O+H]+H+;151.1119:[C10H12O+2H]+H+;153.053:[C8H7O3+H]+H+;177.125:[C12H16O]+H+;203.1418:[C14H19O]+;205.1581:[C14H19O+H]+H+;209.1179:[C12H15O3+H]+H+;220.1093:[C13H17O3-H]+;235.1309:[C14H19O3]+;249.1485:[C15H21O3]+ UHFFFAOYSA VRBUUBUBJKCKMZ 1085.6787623076848 57.0693_749.2;67.0532_220.6;79.0206_183.1;87.0441_233.1;91.0542_303.9;93.0708_195.6;95.0827_216.5;105.0696_582.8;107.0499_179.0;117.0683_199.8;121.1006_328.8;123.0805_237.3;123.1158_212.3;133.101_499.5;134.1053_166.5;134.997_233.1;149.0952_457.9;150.0994_183.1;151.1119_541.1;153.053_299.7;177.125_187.3;203.1418_170.7;205.1581_362.1;209.1179_999.0;220.1093_353.8;235.1309_874.1;249.1485_387.1 27 43 891 891_CNP0275464 0.81175893209605 0.9306088504423584 InChI=1S/C16H24O3/c1-2-3-4-5-6-7-8-9-12-15(17)13-10-11-14-16(18)19/h4-5,7-9,12H,2-3,6,10-11,13-14H2,1H3,(H,18,19) 612.0;696.0;696.0;348.0;796.0;348.0;612.0;796.0;696.0;448.0;696.0;348.0;348.0;796.0;796.0;696.0;696.0;612.0;448.0;696.0;696.0;796.0;1291.0;348.0 2 57.0693:[C]([C])[C][C];67.0532:[C](=[C])[C][C]=[C];79.0206:[C](=[C])[C]=[C][C]=O;87.0441:[C]([C])[C]C(=O)[O];91.0542:[C](=[C])[C][C]=[C][C]=[C];93.0708:[C](=[C])[C][C]=[C][C]=[C];95.0827:[C]([C])[C]=[C][C][C]=[C];105.0696:[C]([C])=[C][C][C]=[C][C]=[C];107.0499:[C]([C])=[C][C]=[C]C([C])=O;121.1006:[C]([C])[C]=[C][C][C]=[C][C]=[C];123.0805:[C]([C])=[C][C]=[C]C([C][C])=O;123.1158:[C]([C])[C][C]=[C][C][C]=[C][C];134.1053:[C]([C])[C][C]=[C][C][C]=[C][C]=[C];149.0952:[C]([C])[C]=[C][C][C]=[C][C]=[C][C]=O;150.0994:[C]([C])=[C][C]=[C]C([C][C][C][C])=O;151.1119:[C]([C])=[C][C]=[C]C([C][C][C][C])=O;173.1294:[C]([C])[C][C]=[C][C][C]=[C][C]=[C][C][C][C];177.125:[C]([C])[C][C]=[C][C][C]=[C][C]=[C]C([C])=O;203.1418:[C]([C])[C]=[C][C][C]=[C][C]=[C]C([C][C][C][C])=O;205.1581:[C]([C])[C][C]=[C][C][C]=[C][C]=[C]C([C][C][C])=O;209.1179:[C]([C])[C]=[C][C]=[C]C([C][C][C][C]C(=O)[O])=O;220.1093:[C](=[C])[C][C]=[C][C]=[C]C([C][C][C][C]C(=O)[O])=O;235.1309:[C]([C])=[C][C][C]=[C][C]=[C]C([C][C][C][C]C(=O)[O])=O;249.1485:[C]([C])[C]=[C][C][C]=[C][C]=[C]C([C][C][C][C]C(=O)[O])=O 264.172544628 CNP0157312 C16H24O3 57.0693:[C4H8]+H+;67.0532:[C5H6]+H+;79.0206:[C5H4O-H]+;87.0441:[C4H7O2]+;91.0542:[C7H8-H]+;93.0708:[C7H8]+H+;95.0827:[C7H10]+H+;105.0696:[C8H10-H]+;107.0499:[C7H8O-H]+;121.1006:[C9H12]+H+;123.0805:[C8H10O]+H+;123.1158:[C9H14]+H+;134.1053:[C10H15-H]+;149.0952:[C10H12O]+H+;150.0994:[C10H13O]+H+;151.1119:[C10H13O+H]+H+;173.1294:[C13H19-2H]+;177.125:[C12H17O]+;203.1418:[C14H19O]+;205.1581:[C14H21O]+;209.1179:[C12H16O3]+H+;220.1093:[C13H17O3-H]+;235.1309:[C14H19O3]+;249.1485:[C15H21O3]+ UHFFFAOYSA QODRBRVKXLAPIS 1050.2828389947326 57.0693_749.2;67.0532_220.6;79.0206_183.1;87.0441_233.1;91.0542_303.9;93.0708_195.6;95.0827_216.5;105.0696_582.8;107.0499_179.0;121.1006_328.8;123.0805_237.3;123.1158_212.3;134.1053_166.5;149.0952_457.9;150.0994_183.1;151.1119_541.1;173.1294_179.0;177.125_187.3;203.1418_170.7;205.1581_362.1;209.1179_999.0;220.1093_353.8;235.1309_874.1;249.1485_387.1 24 43 891 891_CNP0157312 0.9024968661674663 0.8954879076401313 InChI=1S/C16H24O3/c1-3-4-5-6-7-8-9-10-11-12-13-15(17)14-16(18)19-2/h3-4,8-9,15,17H,7,10-14H2,1-2H3 696.0;448.0;348.0;808.0;696.0;708.0;612.0;1072.0;796.0;708.0;348.0;348.0;796.0;448.0;896.0;348.0;348.0;796.0;696.0;696.0;612.0;696.0;808.0 2 57.0693:[C]([C])[C][C];67.0532:[C]([C])=[C]C#[C];87.0441:[C]([C])([C][C]=O)[O];91.0542:[C](=[C])C#C[C][C]=[C];93.0708:[C]([C])=[C]C#C[C][C];95.0827:[C]([C])=[C][C][C][C][C];105.0696:[C]([C])=[C]C#C[C][C]=[C];117.0683:[C](=[C])C#C[C][C]=[C][C][C];121.1006:[C]([C])=[C]C#C[C][C]=[C][C];123.1158:C(#[C])[C][C]=[C][C][C][C][C];133.101:[C]([C])=[C]C#C[C][C]=[C][C][C];134.1053:[C]([C])=[C]C#C[C][C]=[C][C][C];149.0952:C(#[C])[C][C]=[C][C][C][C][C][C][O];150.0994:C(#[C])[C][C]=[C][C][C][C][C][C][O];151.1119:C(#[C])[C][C]=[C][C][C][C][C][C][O];173.1294:[C]([C])[C][C][C][C]([C]C(=O)O[C])[O];177.125:[C](=[C])C#C[C][C]=[C][C][C][C][C][C][O];183.1382:[C]([C])=[C][C][C][C][C][C][C]C(=O)O[C];205.1581:[C]([C])=[C]C#C[C][C]=[C][C][C][C][C][C]([C])[O];209.1179:C(#[C])[C][C]=[C][C][C][C][C][C]([C]C(=O)[O])[O];220.1093:C([C])#C[C][C]=[C][C][C][C][C][C]([C]C(=O)[O])[O];235.1309:[C](=[C])C#C[C][C]=[C][C][C][C][C][C]([C]C(=O)[O])[O];249.1485:[C](=[C])C#C[C][C]=[C][C][C][C][C][C]([C]C(=O)O[C])[O] 264.172544628 CNP0192271 C16H24O3 57.0693:[C4H8]+H+;67.0532:[C5H5+H]+H+;87.0441:[C4H5O2+H]+H+;91.0542:[C7H6]+H+;93.0708:[C7H8]+H+;95.0827:[C7H12-H]+;105.0696:[C8H9]+;117.0683:[C9H10-H]+;121.1006:[C9H11+H]+H+;123.1158:[C9H12+2H]+H+;133.101:[C10H13]+;134.1053:[C10H13]+H+;149.0952:[C10H14O-H]+;150.0994:[C10H14O]+;151.1119:[C10H14O]+H+;173.1294:[C9H16O3]+H+;177.125:[C12H16O]+H+;183.1382:[C11H17O2+H]+H+;205.1581:[C14H21O]+;209.1179:[C12H16O3]+H+;220.1093:[C13H17O3-H]+;235.1309:[C14H18O3]+H+;249.1485:[C15H21O3]+ UHFFFAOYSA VGPYOAIQASMNKF 1010.6454301124072 57.0693_749.2;67.0532_220.6;87.0441_233.1;91.0542_303.9;93.0708_195.6;95.0827_216.5;105.0696_582.8;117.0683_199.8;121.1006_328.8;123.1158_212.3;133.101_499.5;134.1053_166.5;149.0952_457.9;150.0994_183.1;151.1119_541.1;173.1294_179.0;177.125_187.3;183.1382_499.5;205.1581_362.1;209.1179_999.0;220.1093_353.8;235.1309_874.1;249.1485_387.1 23 43 891 891_CNP0192271 0.8404170758649657 0.8893057796070041 InChI=1S/C16H24O3/c1-7-16(5)9-14(17)12(8-13(16)10(2)3)11(4)15(18)19-6/h7,11-13H,1-2,8-9H2,3-6H3 1144.0;796.0;1244.0;348.0;1244.0;1044.0;1044.0;1244.0;1244.0;796.0;1044.0;696.0;1244.0;1144.0;796.0;696.0;696.0;1244.0;348.0;1144.0;1156.0;348.0;696.0;896.0;696.0;348.0 2 57.0693:[C]([C])[C][C];67.0532:C(=[C])([C])[C][C];79.0206:[C](=[C])[C][C][C]=O;87.0441:[C]([C])C(=O)O[C];91.0542:[C](=[C])[C]([C])[C][C]=[C];93.0708:[C](=[C])[C]([C])[C][C]=[C];95.0827:[C](=[C])C([C])([C])[C][C];105.0696:[C](=[C])[C]([C])[C]([C])[C]=[C];107.0499:C(=[C])([C])[C][C][C][C]=O;121.1006:[C](=[C])[C]([C])[C]([C])C(=[C])[C];123.0805:[C](=[C])[C]([C])[C]C([C][C])=O;123.1158:[C](=[C])[C]([C])[C]([C])C(=[C])[C];133.101:[C](=[C])[C]([C])[C]([C][C])C(=[C])[C];134.1053:[C](=[C])[C]([C])[C]([C][C])C(=[C])[C];149.0952:[C](=[C])C([C])([C][C]=O)[C]C(=[C])[C];150.0994:[C](=[C])C([C])([C][C]=O)[C]C(=[C])[C];151.1119:[C](=[C])C([C])([C][C]=O)[C]C(=[C])[C];153.053:[C]([C])([C]([C][C])[C]=O)C(=O)O[C];177.125:[C](=[C])C1([C])[C]C([C][C][C]1C(=[C])[C])=O;183.1382:[C](=[C])[C]([C])[C][C][C][C]([C])C(=O)O[C];203.1418:[C](=[C])C([C])([C])[C]([C][C][C]([C])[C]=O)C(=[C])[C];205.1581:[C](=[C])C1([C])[C]C([C]([C][C]1C(=[C])[C])[C][C])=O;209.1179:[C](=[C])C1([C])[C]C([C]([C][C]1)[C]C(=O)O[C])=O;220.1093:[C](=[C])[C]1[C][C]([C]([C])C(=O)O[C])C([C][C]1[C])=O;235.1309:[C](=[C])C1([C])[C]C([C]([C][C]1[C]=[C])[C]C(=O)O[C])=O;249.1485:[C](=[C])C1([C])[C]C([C]([C][C]1[C]=[C])[C]([C])C(=O)O[C])=O 264.172544628 CNP0150982 C16H24O3 57.0693:[C4H7+H]+H+;67.0532:[C5H8-H]+;79.0206:[C5H5O-2H]+;87.0441:[C4H7O2]+;91.0542:[C7H9-2H]+;93.0708:[C7H9]+;95.0827:[C7H11]+;105.0696:[C8H11-2H]+;107.0499:[C7H9O-2H]+;121.1006:[C9H14-H]+;123.0805:[C8H11O]+;123.1158:[C9H14]+H+;133.101:[C10H15-2H]+;134.1053:[C10H15-H]+;149.0952:[C10H14O-H]+;150.0994:[C10H14O]+;151.1119:[C10H14O]+H+;153.053:[C8H11O3-2H]+;177.125:[C12H17O]+;183.1382:[C11H17O2+H]+H+;203.1418:[C14H20O-H]+;205.1581:[C14H21O]+;209.1179:[C12H16O3]+H+;220.1093:[C13H18O3-2H]+;235.1309:[C14H18O3]+H+;249.1485:[C15H21O3]+ UHFFFAOYSA LIUOTEGBNWAUKT 1003.6682957572208 57.0693_749.2;67.0532_220.6;79.0206_183.1;87.0441_233.1;91.0542_303.9;93.0708_195.6;95.0827_216.5;105.0696_582.8;107.0499_179.0;121.1006_328.8;123.0805_237.3;123.1158_212.3;133.101_499.5;134.1053_166.5;149.0952_457.9;150.0994_183.1;151.1119_541.1;153.053_299.7;177.125_187.3;183.1382_499.5;203.1418_170.7;205.1581_362.1;209.1179_999.0;220.1093_353.8;235.1309_874.1;249.1485_387.1 26 43 891 891_CNP0150982 0.8638559591241546 0.8733425802996191 InChI=1S/C16H24O3/c1-11(2)8-16(17)19-10-13-6-7-14(12(3)4)15(9-13)18-5/h6-7,9,11-12H,8,10H2,1-5H3 348.0;1303.0;1772.0;708.0;1684.0;1572.0;1672.0;1584.0;696.0;708.0;1584.0;908.0;1784.0;720.0;820.0;348.0;348.0;448.0;1572.0;2167.0;2167.0;1967.0;448.0;448.0;696.0;348.0 2 57.0693:[C]([C])([C])[C];67.0532:[C]([C])([C])[C][C];79.0206:[c]([c])c([c])O[C];87.0441:[C]([C])[C]C(=O)[O];91.0542:[C]([C])([C])c([c])[c][c];93.0708:[c]([c][c])[c][C]([C])[C];95.0827:[c]([c][c])[c][C]([C])[C];105.0696:[c]([c])c([C]([C])[C])[c][c];107.0499:[c]1[c][c][c]c([c]1)O[C];117.0683:[c]1[c][c][c][c]c1[C]([C])[C];121.1006:[c]([c]c([c])[C])[c][C]([C])[C];123.0805:[c]1[c]c([c]c([c]1)O[C])[C];123.1158:[c]([c]c([c])[C])[c][C]([C])[C];133.101:[c]1[c]c([c][c]c1[C]([C])[C])[C];134.1053:[c]1[c]c([c][c]c1[C]([C])[C])[C];149.0952:[c]1[c][c][c]c(c1[C]([C])[C])O[C];150.0994:[c]1[c][c][c]c(c1[C]([C])[C])O[C];151.1119:[c]1[c][c][c]c(c1[C]([C])[C])O[C];153.053:c([c])([c][c]O[C])[C]OC([C])=O;183.1382:[C]([C])([C])[C][C]O[C]c([c])[c][c]O[C];203.1418:[c]([c]c([c])[C]O[C][C][C]([C])[C])[c][C]([C])[C];205.1581:[c]([c]c([c])[C]O[C][C][C]([C])[C])[c][C]([C])[C];209.1179:[c]1[c]c([c]c(c1[C]([C])[C])O[C])[C]O[C]=O;220.1093:[c]1[c]c([c]c(c1[C]([C])[C])O[C])[C]OC([C])=O;235.1309:[c]1[c]c([c]c(c1[C]([C])[C])O[C])[C]OC([C][C])=O;249.1485:[c]1[c]c([c]c(c1[C]([C])[C])O[C])[C]OC([C][C][C])=O 264.172544628 CNP0168478 C16H24O3 57.0693:[C4H9]+;67.0532:[C5H9-2H]+;79.0206:[C5H5O-2H]+;87.0441:[C4H6O2]+H+;91.0542:[C7H8-H]+;93.0708:[C7H9]+;95.0827:[C7H9+H]+H+;105.0696:[C8H9]+;107.0499:[C7H6O]+H+;117.0683:[C9H9]+;121.1006:[C9H12]+H+;123.0805:[C8H8O+2H]+H+;123.1158:[C9H12+2H]+H+;133.101:[C10H12]+H+;134.1053:[C10H12+H]+H+;149.0952:[C10H13O]+;150.0994:[C10H13O]+H+;151.1119:[C10H13O+H]+H+;153.053:[C8H9O3]+;183.1382:[C11H16O2+2H]+H+;203.1418:[C14H21O-2H]+;205.1581:[C14H21O]+;209.1179:[C12H15O3+H]+H+;220.1093:[C13H17O3-H]+;235.1309:[C14H18O3]+H+;249.1485:[C15H21O3]+ UHFFFAOYSA STRDLKHJGYWBET 985.6522686368796 57.0693_749.2;67.0532_220.6;79.0206_183.1;87.0441_233.1;91.0542_303.9;93.0708_195.6;95.0827_216.5;105.0696_582.8;107.0499_179.0;117.0683_199.8;121.1006_328.8;123.0805_237.3;123.1158_212.3;133.101_499.5;134.1053_166.5;149.0952_457.9;150.0994_183.1;151.1119_541.1;153.053_299.7;183.1382_499.5;203.1418_170.7;205.1581_362.1;209.1179_999.0;220.1093_353.8;235.1309_874.1;249.1485_387.1 26 43 891 891_CNP0168478 0.7780096329588926 0.8678056804419618 InChI=1S/C16H24O3/c1-2-3-4-5-6-7-8-12-11-13-14(17)9-10-15(18)16(13)19-12/h7-8,12,15,18H,2-6,9-11H2,1H3 348.0;796.0;1156.0;1408.0;1056.0;696.0;448.0;1256.0;448.0;796.0;348.0;348.0;1044.0;1256.0;1144.0;808.0;1044.0;1044.0;1144.0;348.0;796.0;1656.0 2 57.0693:[C]([C])[C][C];67.0532:[C]([C])[C][C]=[C];79.0206:[C]1([C])[C][C]=[C]O1;87.0441:[C]([C][C]=O)[C][O];93.0708:[C]([C])[C][C][C]=[C][C];95.0827:[C]([C])[C][C][C][C]=[C];107.0499:[C]([C])=[C][C]1[C][C]=[C]O1;121.1006:[C]([C])[C][C][C][C]=[C][C][C];123.0805:[C]([C])[C]=[C][C]1[C][C]=[C]O1;123.1158:[C]([C])[C][C][C][C][C]=[C][C];149.0952:[C]([C])[C][C][C]=[C][C]1[C][C]=[C]O1;150.0994:[C]([C])[C][C][C]=[C][C]1[C][C]=[C]O1;151.1119:[C]([C])[C][C][C]=[C][C]1[C][C]=[C]O1;153.053:[C]1[C]C(C=2[C][C]OC2[C]1[O])=O;177.125:[C]([C])[C][C][C][C][C]=[C][C]1[C][C]=[C]O1;183.1382:[C]([C])[C][C][C][C][C]=[C][C]O[C][C][O];203.1418:[C]([C])[C][C][C][C][C]=[C][C]1[C][C]=C([C][C])O1;205.1581:[C]([C])[C][C][C][C][C]=[C][C]1[C][C]=C([C][C])O1;209.1179:[C]([C])[C]=[C][C]1[C]C=2C([C][C][C](C2O1)[O])=O;220.1093:[C]([C])[C][C]=[C][C]1[C]C=2C([C][C][C](C2O1)[O])=O;235.1309:[C]([C])[C][C][C]=[C][C]1[C]C=2C([C][C][C](C2O1)[O])=O;249.1485:[C]([C])[C][C][C][C]=[C][C]1[C]C=2C([C][C][C](C2O1)[O])=O 264.172544628 CNP0254729 C16H24O3 57.0693:[C4H9]+;67.0532:[C5H8-H]+;79.0206:[C5H4O-H]+;87.0441:[C4H6O2]+H+;93.0708:[C7H11-2H]+;95.0827:[C7H12-H]+;107.0499:[C7H7O]+;121.1006:[C9H15-2H]+;123.0805:[C8H9O+H]+H+;123.1158:[C9H16-H]+;149.0952:[C10H13O]+;150.0994:[C10H13O]+H+;151.1119:[C10H13O+H]+H+;153.053:[C8H9O3]+;177.125:[C12H18O-H]+;183.1382:[C11H18O2]+H+;203.1418:[C14H20O-H]+;205.1581:[C14H20O]+H+;209.1179:[C12H15O3+H]+H+;220.1093:[C13H17O3-H]+;235.1309:[C14H19O3]+;249.1485:[C15H21O3]+ UHFFFAOYSA CPAQHEJNJNOQTQ 979.4033371991812 57.0693_749.2;67.0532_220.6;79.0206_183.1;87.0441_233.1;93.0708_195.6;95.0827_216.5;107.0499_179.0;121.1006_328.8;123.0805_237.3;123.1158_212.3;149.0952_457.9;150.0994_183.1;151.1119_541.1;153.053_299.7;177.125_187.3;183.1382_499.5;203.1418_170.7;205.1581_362.1;209.1179_999.0;220.1093_353.8;235.1309_874.1;249.1485_387.1 22 43 891 891_CNP0254729 0.8410831679233293 0.8610728600625426 InChI=1S/C16H24O3/c1-10-5-6-15(3)11(2)7-12(17)8-13(15)16(10,4)9-14(18)19/h7,10,13H,5-6,8-9H2,1-4H3,(H,18,19) 696.0;696.0;1144.0;348.0;696.0;696.0;1492.0;1144.0;1044.0;696.0;348.0;1539.0;1044.0;1244.0;696.0;1044.0;1539.0;1244.0;796.0;696.0;696.0;1756.0;796.0;696.0 2 57.0693:[C][C][C][C];67.0532:[C]([C])[C]([C])[C];87.0441:C([C][C][C])(=O)[O];93.0708:C([C])(=[C])[C]([C])[C][C];95.0827:[C]([C])[C]([C])C([C])=[C];105.0696:C1([C])=[C][C][C][C][C]1[C];107.0499:[C]1=[C]C([C][C][C]1[C])=O;121.1006:[C]1[C][C]([C])[C]([C])[C][C]1[C];123.0805:C1([C])=[C]C([C][C][C]1[C])=O;123.1158:[C]1[C][C]([C])[C]([C])[C][C]1[C];133.101:[C]([C])C1([C])C([C])=[C][C][C][C]1;134.1053:[C]1[C][C]([C])C([C])([C])[C][C]1[C];149.0952:[C]([C])C1([C])C([C])=[C]C([C][C]1)=O;150.0994:[C]([C])C1([C])C([C])=[C]C([C][C]1)=O;151.1119:[C]([C])C1([C])C([C])=[C]C([C][C]1)=O;153.053:C([C])([C][C][C]([C])[C]C(=O)[O])=O;177.125:[C]([C][C][C])C1([C])C([C])=[C]C([C][C]1)=O;183.1382:[C]1[C][C]([C])C([C])([C]C(=O)[O])[C][C]1[C];203.1418:[C]1[C][C]C([C])([C])[C]2[C]C([C]=C([C])C12[C])=O;205.1581:[C]1[C][C]([C])[C]([C])[C]2[C]C([C]=C([C])C12[C])=O;209.1179:C1([C])=[C]C([C][C]([C]1[C])[C]([C])[C]C(=O)[O])=O;220.1093:C1([C])=[C]C([C][C]([C]1[C])C([C])([C]C(=O)[O])[C])=O;235.1309:[C]1[C][C]C([C])([C]C(=O)[O])[C]2[C]C([C]=[C]C12[C])=O;249.1485:[C]1[C][C]C([C])([C]C(=O)[O])[C]2[C]C([C]=C([C])C12[C])=O 264.172544628 CNP0226041 C16H24O3 57.0693:[C4H8]+H+;67.0532:[C5H8-H]+;87.0441:[C4H6O2]+H+;93.0708:[C7H10-H]+;95.0827:[C7H11]+;105.0696:[C8H10-H]+;107.0499:[C7H7O]+;121.1006:[C9H15-2H]+;123.0805:[C8H10O]+H+;123.1158:[C9H15]+;133.101:[C10H14-H]+;134.1053:[C10H16-2H]+;149.0952:[C10H14O-H]+;150.0994:[C10H14O]+;151.1119:[C10H14O]+H+;153.053:[C8H10O3-H]+;177.125:[C12H18O-H]+;183.1382:[C11H18O2]+H+;203.1418:[C14H19O]+;205.1581:[C14H21O]+;209.1179:[C12H16O3]+H+;220.1093:[C13H17O3-H]+;235.1309:[C14H18O3]+H+;249.1485:[C15H21O3]+ UHFFFAOYSA MJDNZVAXLBRIKN 971.8046928286954 57.0693_749.2;67.0532_220.6;87.0441_233.1;93.0708_195.6;95.0827_216.5;105.0696_582.8;107.0499_179.0;121.1006_328.8;123.0805_237.3;123.1158_212.3;133.101_499.5;134.1053_166.5;149.0952_457.9;150.0994_183.1;151.1119_541.1;153.053_299.7;177.125_187.3;183.1382_499.5;203.1418_170.7;205.1581_362.1;209.1179_999.0;220.1093_353.8;235.1309_874.1;249.1485_387.1 24 43 891 891_CNP0226041 0.9433533658377721 0.8564786490330334 InChI=1S/C16H24O3/c1-12-6-3-2-4-7-13-8-5-9-14(13)15(17)10-11-16(18)19-12/h4,7,10-15,17H,2-3,5-6,8-9H2,1H3 708.0;796.0;696.0;1520.0;796.0;696.0;1156.0;1856.0;1520.0;796.0;796.0;696.0;1056.0;1056.0;796.0;696.0;696.0;1244.0;1156.0;796.0;1404.0;1068.0;1056.0;708.0;1144.0;796.0;348.0 2 57.0693:[C]([C])[C][C];67.0532:[C]([C][C]=[C])[C];87.0441:[C]([C])([C])O[C]=O;91.0542:[C]1[C][C][C]([C]1[C])[C];93.0708:[C](=[C])[C]1[C][C][C][C]1;95.0827:[C](=[C])[C]1[C][C][C][C]1;105.0696:[C](=[C])[C]1[C][C][C][C]1[C];107.0499:[C]([C])=[C][C][C][C]([C])[O];117.0683:[C](=[C])[C]1[C][C][C][C]1[C][C];121.1006:[C][C][C]=[C][C]1[C][C][C][C]1;123.0805:[C](=[C])[C]1[C][C][C][C]1[C][O];123.1158:[C][C][C]=[C][C]1[C][C][C][C]1;133.101:[C](=[C])[C]1[C][C][C][C]1[C][C]=[C];134.1053:[C][C][C]=[C][C]1[C][C][C][C]1[C];149.0952:[C](=[C])[C]1[C][C][C][C]1[C]([C]=[C])[O];150.0994:[C](=[C])[C]1[C][C][C][C]1[C]([C]=[C])[O];151.1119:[C](=[C])[C]1[C][C][C][C]1[C]([C]=[C])[O];153.053:[C]([C])[C][C]OC([C]=[C][C][O])=O;173.1294:[C]([C][C]=[C][C]1[C][C][C][C]1[C][C]=[C])[C];177.125:[C][C][C]=[C][C]1[C][C][C][C]1[C]([C]=[C])[O];183.1382:[C]([C][C]=[C][C]([C])[C][C][O])[C][C]([C])[O];203.1418:[C]([C][C]=[C][C]1[C][C][C][C]1[C][C]=[C][C]=O)[C];205.1581:[C]([C][C]=[C][C]1[C][C][C][C]1[C]([C]=[C])[O])[C][C];209.1179:[C]([C])=[C][C]1[C][C][C][C]1[C]([C]=[C]C(=O)[O])[O];220.1093:[C]([C])=[C][C]1[C][C][C][C]1[C]([C]=[C]C(=O)O[C])[O];235.1309:[C]([C])=[C][C]1[C][C][C][C]1[C]([C]=[C]C(=O)O[C][C])[O];249.1485:[C]1[C][C]=[C][C]2[C][C][C][C]2[C]([C]=[C]C(=O)O[C][C]1)[O] 264.172544628 CNP0139165 C16H24O3 57.0693:[C4H8]+H+;67.0532:[C5H8-H]+;87.0441:[C4H6O2]+H+;91.0542:[C7H9-2H]+;93.0708:[C7H10-H]+;95.0827:[C7H10]+H+;105.0696:[C8H10-H]+;107.0499:[C7H9O-2H]+;117.0683:[C9H11-2H]+;121.1006:[C9H14-H]+;123.0805:[C8H12O-H]+;123.1158:[C9H14]+H+;133.101:[C10H12]+H+;134.1053:[C10H14]+;149.0952:[C10H14O-H]+;150.0994:[C10H14O]+;151.1119:[C10H14O]+H+;153.053:[C8H11O3-2H]+;173.1294:[C13H18-H]+;177.125:[C12H18O-H]+;183.1382:[C11H18O2]+H+;203.1418:[C14H18O]+H+;205.1581:[C14H21O]+;209.1179:[C12H16O3]+H+;220.1093:[C13H17O3-H]+;235.1309:[C14H20O3-H]+;249.1485:[C15H21O3]+ UHFFFAOYSA DDFOHHVPBOQQDW 966.6196776628498 57.0693_749.2;67.0532_220.6;87.0441_233.1;91.0542_303.9;93.0708_195.6;95.0827_216.5;105.0696_582.8;107.0499_179.0;117.0683_199.8;121.1006_328.8;123.0805_237.3;123.1158_212.3;133.101_499.5;134.1053_166.5;149.0952_457.9;150.0994_183.1;151.1119_541.1;153.053_299.7;173.1294_179.0;177.125_187.3;183.1382_499.5;203.1418_170.7;205.1581_362.1;209.1179_999.0;220.1093_353.8;235.1309_874.1;249.1485_387.1 27 43 891 891_CNP0139165 0.8833096945934129 0.8557268229304321 InChI=1S/C16H24O3/c1-14-10-7-5-3-2-4-6-8-11-15(17)12-9-13-16(18)19-14/h2-3,5,7,9,13-15,17H,4,6,8,10-12H2,1H3 696.0;696.0;1168.0;696.0;1256.0;796.0;696.0;1256.0;1168.0;1256.0;796.0;808.0;696.0;1056.0;1056.0;1256.0;1156.0;796.0;1244.0;1156.0;796.0;1156.0;1068.0;1056.0;696.0;1144.0;796.0;348.0 2 57.0693:[C]([C])[C][C];67.0532:[C](=[C])[C]=[C][C];79.0206:[C]([C]=[C][C]=O)[C];87.0441:[C]([C])([C])O[C]=O;91.0542:[C]=[C][C][C][C][C][C];93.0708:[C](=[C][C][C])[C]=[C][C];95.0827:[C](=[C][C][C])[C]=[C][C];105.0696:[C](=[C][C][C])[C]=[C][C][C];107.0499:[C]([C])[C][C][C]=[C][C]=O;117.0683:[C](=[C][C][C][C][C][C])[C]=[C];121.1006:[C](=[C][C][C][C][C])[C]=[C][C];123.0805:[C](=[C][C])[C]=[C][C][C]([C])[O];123.1158:[C](=[C][C][C][C][C])[C]=[C][C];133.101:[C](=[C][C][C][C][C][C])[C]=[C][C];134.1053:[C]=[C][C][C][C][C][C][C][C]=[C];149.0952:[C](=[C][C][C][C][C])[C]=[C][C][C][O];150.0994:[C](=[C][C][C][C][C])[C]=[C][C][C][O];151.1119:[C]=[C][C][C][C][C][C]([C][C]=[C])[O];153.053:[C]([C])[C]([C][C]=[C]C(=O)O[C])[O];173.1294:[C](=[C][C][C][C][C][C][C][C]=[C])[C]=[C][C];177.125:[C](=[C][C][C][C][C][C]([C][C]=[C])[O])[C]=[C];183.1382:[C](=[C][C][C][C][C][C][O])[C]=[C][C][C][O];203.1418:[C](=[C][C][C][C][C][C][C][C]=[C][C]=O)[C]=[C][C];205.1581:[C](=[C][C][C][C][C][C]([C][C]=[C])[O])[C]=[C][C][C];209.1179:[C](=[C])[C]=[C][C][C]([C])OC([C]=[C][C][C][O])=O;220.1093:[C](=[C])[C]=[C][C][C]OC([C]=[C][C][C]([C][C])[O])=O;235.1309:[C](=[C])[C]=[C][C][C]([C])OC([C]=[C][C][C]([C][C])[O])=O;249.1485:[C]1=[C][C][C][C][C][C]([C][C]=[C]C(=O)O[C][C][C]=[C]1)[O] 264.172544628 CNP0229675 C16H24O3 57.0693:[C4H8]+H+;67.0532:[C5H6]+H+;79.0206:[C5H4O-H]+;87.0441:[C4H6O2]+H+;91.0542:[C7H9-2H]+;93.0708:[C7H10-H]+;95.0827:[C7H10]+H+;105.0696:[C8H11-2H]+;107.0499:[C7H8O-H]+;117.0683:[C9H11-2H]+;121.1006:[C9H14-H]+;123.0805:[C8H12O-H]+;123.1158:[C9H14]+H+;133.101:[C10H13]+;134.1053:[C10H14]+;149.0952:[C10H15O-2H]+;150.0994:[C10H15O-H]+;151.1119:[C10H16O-H]+;153.053:[C8H11O3-2H]+;173.1294:[C13H18-H]+;177.125:[C12H18O-H]+;183.1382:[C11H17O2+H]+H+;203.1418:[C14H18O]+H+;205.1581:[C14H21O]+;209.1179:[C12H16O3]+H+;220.1093:[C13H17O3-H]+;235.1309:[C14H20O3-H]+;249.1485:[C15H21O3]+ UHFFFAOYSA IKJZVOVTPXBUBG 965.7711685893596 57.0693_749.2;67.0532_220.6;79.0206_183.1;87.0441_233.1;91.0542_303.9;93.0708_195.6;95.0827_216.5;105.0696_582.8;107.0499_179.0;117.0683_199.8;121.1006_328.8;123.0805_237.3;123.1158_212.3;133.101_499.5;134.1053_166.5;149.0952_457.9;150.0994_183.1;151.1119_541.1;153.053_299.7;173.1294_179.0;177.125_187.3;183.1382_499.5;203.1418_170.7;205.1581_362.1;209.1179_999.0;220.1093_353.8;235.1309_874.1;249.1485_387.1 28 43 891 891_CNP0229675 0.8696756273577023 0.8556814081802134 InChI=1S/C16H24O3/c1-11(2)14-6-5-12(3)16(19-13(4)17)10-9-15(18)8-7-14/h7-8,11,14,16H,3,5-6,9-10H2,1-2,4H3 696.0;1044.0;1303.0;360.0;1244.0;696.0;696.0;1244.0;1044.0;448.0;796.0;696.0;348.0;1244.0;1044.0;796.0;960.0;1520.0;1044.0;1044.0;796.0;796.0;796.0;696.0 2 57.0693:[C]([C])([C])[C];67.0532:[C]=[C][C][C][C];79.0206:[C](=[C][C][C])[C]=O;87.0441:C([C])(=O)O[C][C];91.0542:[C]([C][C]=[C])[C][C]=[C];93.0708:[C]([C][C]=[C])[C][C]=[C];95.0827:[C]=[C][C]([C])[C]([C])[C];107.0499:[C](=[C][C]([C])[C][C])[C]=O;121.1006:[C]([C][C]=[C])[C]([C]=[C])[C][C];123.0805:[C](=[C][C]([C])[C]([C])[C])[C]=O;123.1158:[C]([C][C]=[C])[C]([C])[C]([C])[C];134.1053:[C]([C]C(=[C])[C])[C]([C])[C]([C])[C];149.0952:[C]([C][C]=[C])[C]([C]=[C][C]=O)[C][C];150.0994:[C]([C][C]=[C])[C]([C]=[C][C]=O)[C][C];151.1119:[C](=[C][C]([C])[C]([C])[C])C([C][C])=O;153.053:[C]([C][C]=O)[C]([C]=[C])OC([C])=O;177.125:[C]([C][C]=[C])[C]([C]=[C]C([C])=O)[C]([C])[C];183.1382:[C]([C]C(=[C])[C]OC([C])=O)[C][C]([C])[C];203.1418:[C]1[C]C(=[C])[C]([C][C][C][C]=[C][C]1[C]([C])[C])[O];205.1581:[C]1[C]C(=[C])[C][C][C]C([C]=[C][C]1[C]([C])[C])=O;209.1179:[C][C]C(=[C])[C]([C][C]C([C]=[C])=O)OC([C])=O;220.1093:[C]1[C]C(=[C])[C]([C][C]C([C]=[C][C]1)=O)OC([C])=O;235.1309:[C]1[C]C(=[C])[C]([C][C]C([C]=[C][C]1[C])=O)OC([C])=O;249.1485:[C]1[C]C(=[C])[C]([C][C]C([C]=[C][C]1[C][C])=O)OC([C])=O 264.172544628 CNP0181847 C16H24O3 57.0693:[C4H8]+H+;67.0532:[C5H7]+;79.0206:[C5H5O-2H]+;87.0441:[C4H6O2]+H+;91.0542:[C7H9-2H]+;93.0708:[C7H9]+;95.0827:[C7H12-H]+;107.0499:[C7H9O-2H]+;121.1006:[C9H13]+;123.0805:[C8H12O-H]+;123.1158:[C9H15]+;134.1053:[C10H16-2H]+;149.0952:[C10H13O]+;150.0994:[C10H13O]+H+;151.1119:[C10H16O-H]+;153.053:[C8H10O3-H]+;177.125:[C12H18O-H]+;183.1382:[C11H18O2]+H+;203.1418:[C14H21O-2H]+;205.1581:[C14H21O]+;209.1179:[C12H16O3]+H+;220.1093:[C13H17O3-H]+;235.1309:[C14H18O3]+H+;249.1485:[C15H21O3]+ UHFFFAOYSA ZZBZHEMGDLGNDY 965.7199136149748 57.0693_749.2;67.0532_220.6;79.0206_183.1;87.0441_233.1;91.0542_303.9;93.0708_195.6;95.0827_216.5;107.0499_179.0;121.1006_328.8;123.0805_237.3;123.1158_212.3;134.1053_166.5;149.0952_457.9;150.0994_183.1;151.1119_541.1;153.053_299.7;177.125_187.3;183.1382_499.5;203.1418_170.7;205.1581_362.1;209.1179_999.0;220.1093_353.8;235.1309_874.1;249.1485_387.1 24 43 891 891_CNP0181847 0.8781033387843765 0.8550166145090137 InChI=1S/C16H24O3/c1-11-8-9-14(15(17)10-11)12(2)6-5-7-13(3)16(18)19-4/h7,10,12,14H,5-6,8-9H2,1-4H3 696.0;796.0;1156.0;348.0;908.0;612.0;796.0;1291.0;1091.0;796.0;1144.0;696.0;348.0;1244.0;1091.0;696.0;1044.0;1291.0;1191.0;796.0;448.0;348.0;712.0;696.0 2 57.0693:[C]([C])[C][C];67.0532:[C][C]C([C])=[C];79.0206:[C]([C])=C([C])[C]=O;87.0441:[C]([C])C(=O)O[C];91.0542:[C]1[C]C([C])=[C][C][C]1;93.0708:[C]1[C]C([C])=[C][C][C]1;95.0827:[C]([C][C]=[C][C])[C][C];107.0499:[C]([C])=[C]C([C][C][C])=O;121.1006:[C]1[C]C([C])=[C][C][C]1[C][C];123.0805:[C]1[C][C]=[C]C([C]1[C][C])=O;123.1158:[C]([C]C([C])=[C])[C][C]([C])[C];133.101:[C]1[C]C([C])=[C][C][C]1[C]([C])[C];134.1053:[C]1[C]C([C])=[C][C][C]1[C]([C])[C];149.0952:[C]([C])[C]([C])[C]1[C][C][C]=[C]C1=O;150.0994:[C]1[C]C([C])=[C]C([C]1[C]([C])[C])=O;151.1119:[C]1[C]C([C])=[C]C([C]1[C]([C])[C])=O;177.125:[C]([C][C])[C]([C])[C]1[C][C]C([C])=[C]C1=O;183.1382:[C]([C][C]=C([C])C(=O)O[C])[C]([C])[C][C];203.1418:[C]([C][C]=C([C])[C]=O)[C]([C])[C][C][C]C([C])=[C];205.1581:[C]([C][C]=[C][C])[C]([C])[C]1[C][C]C([C])=[C]C1=O;209.1179:[C]([C][C]=C([C])C(=O)O[C])[C]([C])[C]([C])[C]=O;220.1093:[C]([C][C]=C([C])C(=O)O[C])[C]([C])[C]C([C]=[C])=O;235.1309:[C]([C][C]=C([C])C(=O)O[C])[C][C]1[C][C][C]=[C]C1=O;249.1485:[C]([C][C]=C([C])C(=O)O[C])[C]([C])[C]1[C][C][C]=[C]C1=O 264.172544628 CNP0288517 C16H24O3 57.0693:[C4H8]+H+;67.0532:[C5H8-H]+;79.0206:[C5H5O-2H]+;87.0441:[C4H6O2]+H+;91.0542:[C7H9-2H]+;93.0708:[C7H9]+;95.0827:[C7H12-H]+;107.0499:[C7H9O-2H]+;121.1006:[C9H13]+;123.0805:[C8H10O]+H+;123.1158:[C9H15]+;133.101:[C10H15-2H]+;134.1053:[C10H15-H]+;149.0952:[C10H14O-H]+;150.0994:[C10H15O-H]+;151.1119:[C10H15O]+;177.125:[C12H18O-H]+;183.1382:[C11H18O2]+H+;203.1418:[C14H20O-H]+;205.1581:[C14H21O]+;209.1179:[C12H18O3-H]+;220.1093:[C13H17O3-H]+;235.1309:[C14H18O3]+H+;249.1485:[C15H21O3]+ UHFFFAOYSA OJRHQPUPEZWDBF 964.9696291275646 57.0693_749.2;67.0532_220.6;79.0206_183.1;87.0441_233.1;91.0542_303.9;93.0708_195.6;95.0827_216.5;107.0499_179.0;121.1006_328.8;123.0805_237.3;123.1158_212.3;133.101_499.5;134.1053_166.5;149.0952_457.9;150.0994_183.1;151.1119_541.1;177.125_187.3;183.1382_499.5;203.1418_170.7;205.1581_362.1;209.1179_999.0;220.1093_353.8;235.1309_874.1;249.1485_387.1 24 43 891 891_CNP0288517 0.9152925410224527 0.8477244180991439 InChI=1S/C16H24O3/c1-14-10-6-3-2-4-7-11-15(17)12-8-5-9-13-16(18)19-14/h2-4,6,9,13-15,17H,5,7-8,10-12H2,1H3 1060.0;696.0;696.0;1056.0;796.0;696.0;1056.0;1168.0;808.0;796.0;708.0;1068.0;1056.0;1068.0;1068.0;796.0;1244.0;1156.0;796.0;708.0;1068.0;1056.0;796.0;1144.0;796.0;348.0 2 57.0693:[C]([C][C])[C];67.0532:[C]([C]=[C])=[C][C];87.0441:[C]([C])([C])O[C]=O;91.0542:[C]([C]=[C][C][C][C])=[C];93.0708:[C]([C]=[C][C][C])=[C][C];95.0827:[C]([C]=[C][C][C])=[C][C];105.0696:[C]([C]=[C][C][C][C])=[C][C];107.0499:[C]([C][C]=[C][C]=O)[C][C];121.1006:[C]([C]=[C][C][C])=[C][C][C][C];123.0805:[C]([C]=[C][C][C][C]([C])[O])=[C];123.1158:[C]([C]=[C][C][C])=[C][C][C][C];133.101:[C]([C]=[C][C][C][C])=[C][C][C][C];134.1053:[C](=[C])[C][C][C][C][C][C][C]=[C];149.0952:[C]([C]=[C][C][C][C])=[C][C][C]([C])[O];150.0994:[C]([C]=[C][C][C][C])=[C][C][C]([C])[O];151.1119:[C](=[C])[C][C][C]([C][C][C][C]=[C])[O];153.053:[C]([C][C]=[C]C(=O)O[C])[C][C][O];173.1294:[C]([C]=[C][C][C][C][C][C][C][C]=[C])=[C][C];177.125:[C]([C]=[C][C][C][C]([C][C][C][C]=[C])[O])=[C];183.1382:[C]([C]=[C][C][C][C]([C])[O])=[C][C][C]([C])[O];203.1418:[C]([C]=[C][C][C][C][C][C][C][C]=[C][C]=O)=[C][C];205.1581:[C]([C]=[C][C][C][C]([C][C][C][C]=[C])[O])=[C][C][C];209.1179:[C](=[C])[C][C]([C])OC([C]=[C][C][C][C][C][O])=O;220.1093:[C]([C]=[C])=[C][C][C]OC([C]=[C][C][C][C][C][O])=O;235.1309:[C]([C]=[C])=[C][C][C]([C])OC([C]=[C][C][C][C][C][O])=O;249.1485:[C]=1[C]=[C][C][C][C]([C][C][C][C]=[C]C(=O)O[C][C][C]1)[O] 264.172544628 CNP0061029 C16H24O3 57.0693:[C4H7+H]+H+;67.0532:[C5H6]+H+;87.0441:[C4H6O2]+H+;91.0542:[C7H7]+;93.0708:[C7H10-H]+;95.0827:[C7H10]+H+;105.0696:[C8H9]+;107.0499:[C7H8O-H]+;121.1006:[C9H14-H]+;123.0805:[C8H12O-H]+;123.1158:[C9H14]+H+;133.101:[C10H13]+;134.1053:[C10H14]+;149.0952:[C10H13O]+;150.0994:[C10H13O]+H+;151.1119:[C10H16O-H]+;153.053:[C8H11O3-2H]+;173.1294:[C13H18-H]+;177.125:[C12H18O-H]+;183.1382:[C11H18O2]+H+;203.1418:[C14H18O]+H+;205.1581:[C14H21O]+;209.1179:[C12H18O3-H]+;220.1093:[C13H17O3-H]+;235.1309:[C14H20O3-H]+;249.1485:[C15H21O3]+ UHFFFAOYSA RULXJEXEFMKXHG 956.7396743573896 57.0693_749.2;67.0532_220.6;87.0441_233.1;91.0542_303.9;93.0708_195.6;95.0827_216.5;105.0696_582.8;107.0499_179.0;121.1006_328.8;123.0805_237.3;123.1158_212.3;133.101_499.5;134.1053_166.5;149.0952_457.9;150.0994_183.1;151.1119_541.1;153.053_299.7;173.1294_179.0;177.125_187.3;183.1382_499.5;203.1418_170.7;205.1581_362.1;209.1179_999.0;220.1093_353.8;235.1309_874.1;249.1485_387.1 26 43 891 891_CNP0061029 0.876201190908033 0.8467821727896362 InChI=1S/C16H24O3/c1-10-4-6-14(11(2)9-17)15-8-12(16(18)19-3)5-7-13(10)15/h8,10,13-15,17H,2,4-7,9H2,1,3H3 696.0;1044.0;1156.0;1060.0;1244.0;1044.0;1244.0;1056.0;1044.0;1408.0;1044.0;1144.0;1044.0;1044.0;1044.0;796.0;796.0;808.0;1144.0;908.0;348.0;696.0;1144.0;708.0;348.0 2 57.0693:[C][C][C][C];67.0532:[C]([C])[C][C]=[C];79.0206:[C][C]C(=[C])[C]=O;87.0441:[C]([C])C(=O)O[C];93.0708:[C]([C][C][C])[C][C]=[C];95.0827:[C]([C][C][C])[C][C]=[C];105.0696:[C]1[C][C]=[C][C][C]1[C][C];107.0499:[C]1[C]C(=[C][C][C]1)[C]=O;121.1006:[C]1[C][C]([C])[C][C][C]1[C]=[C];123.0805:[C]([C])[C](C(=[C])[C][O])[C][C];123.1158:[C]1[C][C]([C])[C]([C][C])[C][C]1;133.101:[C]1[C][C]([C])[C]([C])[C][C]1[C]=[C];134.1053:[C]1[C][C]([C])[C]([C])[C][C]1[C]=[C];149.0952:[C]1[C][C]=[C][C]([C]1)[C]C(=[C])[C][O];150.0994:[C]1[C][C]=[C][C]([C]1)[C]C(=[C])[C][O];151.1119:[C]1[C][C]([C])[C][C][C]1C(=[C])[C][O];173.1294:[C]1[C][C]([C])[C]2[C][C][C]=[C][C]2[C]1[C]=[C];177.125:[C]1[C][C]([C])[C]2[C][C]C(=[C][C]2[C]1)[C]=O;183.1382:[C][C][C]([C])[C][C][C]C(=[C])C(=O)O[C];203.1418:[C]1[C][C]([C])[C]2[C][C]C(=[C][C]2[C]1[C]=[C])[C]=O;205.1581:[C]1[C][C]([C])[C]2[C][C][C]=[C][C]2[C]1C(=[C])[C][O];209.1179:[C]1[C]C(=[C][C]([C]1)[C]C(=[C])[C][O])C(=O)O[C];220.1093:[C]1[C]C(=[C][C]([C]1[C])[C]C(=[C])[C][O])C(=O)O[C];235.1309:[C]1[C][C][C]2[C][C]C(=[C][C]2[C]1C(=[C])[C][O])C(=O)[O];249.1485:[C]1[C][C][C]2[C][C]C(=[C][C]2[C]1C(=[C])[C][O])C(=O)O[C] 264.172544628 CNP0302614 C16H24O3 57.0693:[C4H8]+H+;67.0532:[C5H6]+H+;79.0206:[C5H4O-H]+;87.0441:[C4H5O2+H]+H+;93.0708:[C7H11-2H]+;95.0827:[C7H11]+;105.0696:[C8H11-2H]+;107.0499:[C7H6O]+H+;121.1006:[C9H13]+;123.0805:[C8H12O-H]+;123.1158:[C9H15]+;133.101:[C10H14-H]+;134.1053:[C10H14]+;149.0952:[C10H13O]+;150.0994:[C10H13O]+H+;151.1119:[C10H16O-H]+;173.1294:[C13H18-H]+;177.125:[C12H15O+H]+H+;183.1382:[C11H17O2+H]+H+;203.1418:[C14H16O+2H]+H+;205.1581:[C14H21O]+;209.1179:[C12H16O3]+H+;220.1093:[C13H17O3-H]+;235.1309:[C14H18O3]+H+;249.1485:[C15H21O3]+ UHFFFAOYSA ZXPUMLJGXZTXFG 955.6762586395736 57.0693_749.2;67.0532_220.6;79.0206_183.1;87.0441_233.1;93.0708_195.6;95.0827_216.5;105.0696_582.8;107.0499_179.0;121.1006_328.8;123.0805_237.3;123.1158_212.3;133.101_499.5;134.1053_166.5;149.0952_457.9;150.0994_183.1;151.1119_541.1;173.1294_179.0;177.125_187.3;183.1382_499.5;203.1418_170.7;205.1581_362.1;209.1179_999.0;220.1093_353.8;235.1309_874.1;249.1485_387.1 25 43 891 891_CNP0302614 0.9281444702308865 0.8430003739217652 InChI=1S/C16H24O3/c1-10-6-5-8-16(3)9-7-12(14(17)13(10)16)11(2)15(18)19-4/h12,14,17H,2,5-9H2,1,3-4H3 1060.0;1044.0;1156.0;448.0;1244.0;1044.0;1144.0;1244.0;796.0;1044.0;696.0;1156.0;1056.0;1244.0;1144.0;796.0;1408.0;1244.0;1044.0;1492.0;1156.0;348.0;960.0;1144.0;696.0;348.0 2 57.0693:[C]([C])[C][C];67.0532:[C]([C])C([C])=[C];79.0206:C(=[C])([C][C])[C]=O;87.0441:[C](=[C])C(=O)O[C];91.0542:[C]1[C][C][C]([C])[C]=[C]1;93.0708:[C]1[C][C][C]([C])[C]=[C]1;95.0827:[C]1[C][C][C]([C])[C]=[C]1;105.0696:[C]1[C][C]C([C])([C])[C]=[C]1;121.1006:[C]1[C][C]C([C])([C])[C]=C1[C];123.0805:[C]1[C][C][C]([C])C(=[C]1)[C][O];123.1158:[C]1[C][C]C([C])([C])[C]=C1[C];133.101:[C]1[C][C]C([C])([C])C(=C1[C])[C];134.1053:[C]1[C][C]C([C])([C])C(=C1[C])[C];149.0952:[C]1[C][C]C([C])([C][C])C(=[C]1)[C][O];150.0994:[C]1[C][C]C([C])([C][C])C(=[C]1)[C][O];151.1119:[C]1[C][C]C([C])([C])C(=C1[C])[C][O];153.053:C(=[C])([C]([C])[C]([C])[O])C(=O)O[C];173.1294:[C]1[C][C]C([C])([C][C][C][C]=[C])[C]=C1[C];177.125:[C]1[C][C]([C]=[C])[C](C(=C([C])[C])[C]1[C])[O];183.1382:[C]([C])[C]([C])[C][C][C]C(=[C])C(=O)O[C];203.1418:[C]1[C][C]C([C])([C][C][C]C(=[C])[C]=O)[C]=C1[C];205.1581:[C]1[C][C]C2([C])[C][C][C]([C]=[C])[C](C2=C1[C])[O];209.1179:[C]1[C][C](C(=[C])C(=O)O[C])[C]([C]C1([C])[C])[O];220.1093:[C]1[C][C][C]([C])C(=[C]1)[C]([C]C(=[C])C(=O)O[C])[O];235.1309:[C]1[C][C][C]2[C][C][C](C(=[C])C(=O)O[C])[C](C2=[C]1)[O];249.1485:[C]1[C][C]C2([C])[C][C][C](C(=[C])C(=O)O[C])[C](C2=[C]1)[O] 264.172544628 CNP0196982 C16H24O3 57.0693:[C4H7+H]+H+;67.0532:[C5H7]+;79.0206:[C5H4O-H]+;87.0441:[C4H5O2+H]+H+;91.0542:[C7H9-2H]+;93.0708:[C7H9]+;95.0827:[C7H9+H]+H+;105.0696:[C8H11-2H]+;121.1006:[C9H14-H]+;123.0805:[C8H11O]+;123.1158:[C9H14]+H+;133.101:[C10H14-H]+;134.1053:[C10H14]+;149.0952:[C10H15O-2H]+;150.0994:[C10H15O-H]+;151.1119:[C10H16O-H]+;153.053:[C8H10O3-H]+;173.1294:[C13H19-2H]+;177.125:[C12H17O]+;183.1382:[C11H17O2+H]+H+;203.1418:[C14H17O+H]+H+;205.1581:[C14H21O]+;209.1179:[C12H17O3]+;220.1093:[C13H17O3-H]+;235.1309:[C14H18O3]+H+;249.1485:[C15H21O3]+ UHFFFAOYSA WZANZRFJYYQGIL 951.4081298230824 57.0693_749.2;67.0532_220.6;79.0206_183.1;87.0441_233.1;91.0542_303.9;93.0708_195.6;95.0827_216.5;105.0696_582.8;121.1006_328.8;123.0805_237.3;123.1158_212.3;133.101_499.5;134.1053_166.5;149.0952_457.9;150.0994_183.1;151.1119_541.1;153.053_299.7;173.1294_179.0;177.125_187.3;183.1382_499.5;203.1418_170.7;205.1581_362.1;209.1179_999.0;220.1093_353.8;235.1309_874.1;249.1485_387.1 26 43 891 891_CNP0196982 0.8895999328183174 0.8395405003748938 InChI=1S/C16H24O3/c1-11(15(18)19-3)12-6-8-16(2)7-4-5-13(10-17)14(16)9-12/h5,12,14,17H,1,4,6-10H2,2-3H3 1144.0;1044.0;1156.0;448.0;1244.0;1044.0;1044.0;1144.0;1156.0;1044.0;796.0;1044.0;1144.0;1044.0;1056.0;1144.0;796.0;796.0;1044.0;1144.0;908.0;348.0;1044.0;1144.0;708.0;348.0 2 57.0693:[C][C][C][C];67.0532:[C](=[C])[C]([C])[C];79.0206:C(=[C])([C][C])[C]=O;87.0441:[C](=[C])C(=O)O[C];91.0542:[C]=1[C][C][C]([C])[C][C]1;93.0708:[C]=1[C][C][C]([C])[C][C]1;95.0827:[C]1[C][C][C][C][C]1[C];105.0696:[C]=1[C][C]C([C])([C])[C][C]1;107.0499:[C][C][C]([C])C(=[C])[C]=O;121.1006:[C]=1[C][C]C([C])([C])[C]([C])[C]1;123.0805:[C]=1[C][C][C]([C])[C]C1[C][O];123.1158:[C]([C])C1([C])[C][C][C][C][C]1;133.101:[C]=1[C][C]C([C])([C][C])[C]([C])[C]1;134.1053:[C]=1[C][C]C([C])([C][C])[C]([C])[C]1;149.0952:[C]1[C][C]([C][C][C]1[C])C(=[C])[C]=O;150.0994:[C]1[C][C][C][C](C(=[C])[C][O])[C]1[C];151.1119:[C]=1[C][C]C([C])([C])[C]([C])C1[C][O];173.1294:[C]=1[C][C]C2([C])[C][C][C]([C][C]2[C]1)[C]=[C];177.125:[C]1[C][C]([C][C](C(=[C])[C][O])[C]1[C])[C]=[C];183.1382:[C]([C])[C]([C])[C][C][C]C(=[C])C(=O)O[C];203.1418:[C]=1[C][C]C2([C])[C][C][C]([C][C]2[C]1)C(=[C])[C]=O;205.1581:[C]=1[C][C]C2([C])[C][C][C]([C][C]2C1[C][O])[C]=[C];209.1179:[C]([C])=C([C][O])[C][C][C]([C])C(=[C])C(=O)O[C];220.1093:[C]1[C][C]([C][C](C(=[C])[C][O])[C]1)C(=[C])C(=O)O[C];235.1309:[C]=1[C][C][C]2[C][C][C]([C][C]2C1[C][O])C(=[C])C(=O)[O];249.1485:[C]=1[C][C][C]2[C][C][C]([C][C]2C1[C][O])C(=[C])C(=O)O[C] 264.172544628 CNP0228089 C16H24O3 57.0693:[C4H7+H]+H+;67.0532:[C5H7]+;79.0206:[C5H4O-H]+;87.0441:[C4H5O2+H]+H+;91.0542:[C7H9-2H]+;93.0708:[C7H9]+;95.0827:[C7H11]+;105.0696:[C8H10-H]+;107.0499:[C7H8O-H]+;121.1006:[C9H12]+H+;123.0805:[C8H12O-H]+;123.1158:[C9H15]+;133.101:[C10H14-H]+;134.1053:[C10H14]+;149.0952:[C10H12O]+H+;150.0994:[C10H15O-H]+;151.1119:[C10H16O-H]+;173.1294:[C13H18-H]+;177.125:[C12H17O]+;183.1382:[C11H17O2+H]+H+;203.1418:[C14H16O+2H]+H+;205.1581:[C14H21O]+;209.1179:[C12H17O3]+;220.1093:[C13H17O3-H]+;235.1309:[C14H18O3]+H+;249.1485:[C15H21O3]+ UHFFFAOYSA HAGXVVCJLUEXCT 947.5033251249072 57.0693_749.2;67.0532_220.6;79.0206_183.1;87.0441_233.1;91.0542_303.9;93.0708_195.6;95.0827_216.5;105.0696_582.8;107.0499_179.0;121.1006_328.8;123.0805_237.3;123.1158_212.3;133.101_499.5;134.1053_166.5;149.0952_457.9;150.0994_183.1;151.1119_541.1;173.1294_179.0;177.125_187.3;183.1382_499.5;203.1418_170.7;205.1581_362.1;209.1179_999.0;220.1093_353.8;235.1309_874.1;249.1485_387.1 26 43 891 891_CNP0228089 0.9030677527145418 0.8372949955823431 InChI=1S/C16H24O3/c1-10-4-7-14(16(2)9-19-16)13-8-11(15(17)18-3)5-6-12(10)13/h8,10,12-14H,4-7,9H2,1-3H3 696.0;1244.0;1156.0;1060.0;1244.0;1044.0;1244.0;1056.0;1044.0;1408.0;1044.0;1244.0;1144.0;1044.0;1044.0;796.0;1256.0;808.0;1144.0;1168.0;348.0;696.0;1144.0;696.0;348.0 2 57.0693:[C][C][C][C];67.0532:[C]([C][C][C])[C];79.0206:[C][C]C(=[C])[C]=O;87.0441:[C]([C])C(=O)O[C];93.0708:[C]1[C][C]([C])[C][C][C]1;95.0827:[C]1[C][C]([C])[C][C][C]1;105.0696:[C]1[C][C]=[C][C][C]1[C][C];107.0499:[C]1[C]C(=[C][C][C]1)[C]=O;121.1006:[C]1[C][C]=[C][C][C]1[C]([C])[C];123.0805:[C]([C])[C]([C][C])C1([C])[C]O1;123.1158:[C]([C])[C]1[C]([C])[C][C][C][C]1;133.101:[C]1[C][C]=[C][C][C]1[C]([C])[C][C];134.1053:[C]1[C][C]=[C][C][C]1[C]([C])[C][C];149.0952:[C]1[C][C]=[C][C]([C]1)[C]C2([C])[C]O2;150.0994:[C]1[C][C]=[C][C]([C]1)[C]C2([C])[C]O2;151.1119:[C]1[C][C]([C])[C][C][C]1C2([C])[C]O2;173.1294:[C]1[C][C]=[C][C]2[C]1[C]([C])[C][C][C]2[C][C];177.125:[C]1[C]C(=[C][C]2[C]1[C]([C])[C][C][C]2)[C]=O;183.1382:[C]([C]C(=[C])C(=O)O[C])[C][C]([C])[C][C];203.1418:[C]1[C]C(=[C][C]2[C]1[C]([C])[C][C][C]2[C][C])[C]=O;205.1581:[C]1[C][C]=[C][C]2[C]1[C]([C])[C][C][C]2C3([C])[C]O3;209.1179:[C]1[C]C(=[C][C]([C]1)[C]C2([C])[C]O2)C(=O)O[C];220.1093:[C]1[C]C(=[C][C]([C]1[C])[C]C2([C])[C]O2)C(=O)O[C];235.1309:[C]1[C]C(=[C][C]2[C]1[C][C][C][C]2[C]3[C]O3)C(=O)O[C];249.1485:[C]1[C]C(=[C][C]2[C]1[C][C][C][C]2C3([C])[C]O3)C(=O)O[C] 264.172544628 CNP0406016 C16H24O3 57.0693:[C4H8]+H+;67.0532:[C5H9-2H]+;79.0206:[C5H4O-H]+;87.0441:[C4H5O2+H]+H+;93.0708:[C7H11-2H]+;95.0827:[C7H11]+;105.0696:[C8H11-2H]+;107.0499:[C7H6O]+H+;121.1006:[C9H13]+;123.0805:[C8H12O-H]+;123.1158:[C9H15]+;133.101:[C10H15-2H]+;134.1053:[C10H15-H]+;149.0952:[C10H13O]+;150.0994:[C10H13O]+H+;151.1119:[C10H16O-H]+;173.1294:[C13H19-2H]+;177.125:[C12H15O+H]+H+;183.1382:[C11H17O2+H]+H+;203.1418:[C14H17O+H]+H+;205.1581:[C14H21O]+;209.1179:[C12H16O3]+H+;220.1093:[C13H17O3-H]+;235.1309:[C14H18O3]+H+;249.1485:[C15H21O3]+ UHFFFAOYSA FMIHKGKVQDJFSU 944.9690539889992 57.0693_749.2;67.0532_220.6;79.0206_183.1;87.0441_233.1;93.0708_195.6;95.0827_216.5;105.0696_582.8;107.0499_179.0;121.1006_328.8;123.0805_237.3;123.1158_212.3;133.101_499.5;134.1053_166.5;149.0952_457.9;150.0994_183.1;151.1119_541.1;173.1294_179.0;177.125_187.3;183.1382_499.5;203.1418_170.7;205.1581_362.1;209.1179_999.0;220.1093_353.8;235.1309_874.1;249.1485_387.1 25 43 891 891_CNP0406016 0.9134149815454803 0.8358783514367252 InChI=1S/C16H24O3/c1-11(15(18)19-3)12-6-8-16(2)7-4-5-13(10-17)14(16)9-12/h12,17H,1,4-10H2,2-3H3 1144.0;1044.0;1156.0;448.0;1244.0;1044.0;1144.0;1144.0;1156.0;1044.0;796.0;1244.0;1144.0;1044.0;1244.0;1144.0;796.0;796.0;1044.0;1144.0;908.0;348.0;1044.0;1144.0;708.0;348.0 2 57.0693:[C][C][C][C];67.0532:[C](=[C])[C]([C])[C];79.0206:C(=[C])([C][C])[C]=O;87.0441:[C](=[C])C(=O)O[C];91.0542:[C]1[C][C][C]([C])[C]=[C]1;93.0708:[C]1[C][C][C]([C])[C]=[C]1;95.0827:[C]1[C][C][C]([C])[C]=[C]1;105.0696:[C]1[C][C]C([C])([C])[C]=[C]1;107.0499:[C][C][C]([C])C(=[C])[C]=O;121.1006:[C]1[C][C]C([C])([C])C([C])=[C]1;123.0805:[C]1[C][C][C]([C])[C]=C1[C][O];123.1158:[C]1[C][C]C([C])([C])C([C])=[C]1;133.101:[C]1[C][C]C([C])([C][C])C([C])=[C]1;134.1053:[C]1[C][C]C([C])([C][C])C([C])=[C]1;149.0952:[C]1[C][C][C]C(=C([C])[C][O])[C]1[C];150.0994:[C]1[C][C][C]C(=C([C])[C][O])[C]1[C];151.1119:[C]1[C][C]C([C])([C])C([C])=C1[C][O];173.1294:[C]1[C][C]C2([C])[C][C][C]([C]C2=[C]1)[C]=[C];177.125:[C]1[C][C]([C]C(=C([C])[C][O])[C]1[C])[C]=[C];183.1382:[C]([C])[C]([C])[C][C][C]C(=[C])C(=O)O[C];203.1418:[C]1[C][C]C2([C])[C][C][C]([C]C2=[C]1)C(=[C])[C]=O;205.1581:[C]1[C][C]C2([C])[C][C][C]([C]C2=C1[C][O])[C]=[C];209.1179:[C]([C])C([C][O])=[C][C][C]([C])C(=[C])C(=O)O[C];220.1093:[C]1[C][C]([C]C(=C([C])[C][O])[C]1)C(=[C])C(=O)O[C];235.1309:[C]1[C][C][C]2[C][C][C]([C]C2=C1[C][O])C(=[C])C(=O)[O];249.1485:[C]1[C][C][C]2[C][C][C]([C]C2=C1[C][O])C(=[C])C(=O)O[C] 264.172544628 CNP0074933 C16H24O3 57.0693:[C4H7+H]+H+;67.0532:[C5H7]+;79.0206:[C5H4O-H]+;87.0441:[C4H5O2+H]+H+;91.0542:[C7H9-2H]+;93.0708:[C7H9]+;95.0827:[C7H9+H]+H+;105.0696:[C8H10-H]+;107.0499:[C7H8O-H]+;121.1006:[C9H12]+H+;123.0805:[C8H12O-H]+;123.1158:[C9H12+2H]+H+;133.101:[C10H14-H]+;134.1053:[C10H14]+;149.0952:[C10H15O-2H]+;150.0994:[C10H15O-H]+;151.1119:[C10H16O-H]+;173.1294:[C13H18-H]+;177.125:[C12H17O]+;183.1382:[C11H17O2+H]+H+;203.1418:[C14H16O+2H]+H+;205.1581:[C14H21O]+;209.1179:[C12H17O3]+;220.1093:[C13H17O3-H]+;235.1309:[C14H18O3]+H+;249.1485:[C15H21O3]+ UHFFFAOYSA AZVKTECZVBPPJX 943.3702329221272 57.0693_749.2;67.0532_220.6;79.0206_183.1;87.0441_233.1;91.0542_303.9;93.0708_195.6;95.0827_216.5;105.0696_582.8;107.0499_179.0;121.1006_328.8;123.0805_237.3;123.1158_212.3;133.101_499.5;134.1053_166.5;149.0952_457.9;150.0994_183.1;151.1119_541.1;173.1294_179.0;177.125_187.3;183.1382_499.5;203.1418_170.7;205.1581_362.1;209.1179_999.0;220.1093_353.8;235.1309_874.1;249.1485_387.1 26 43 891 891_CNP0074933 0.9007764398270955 0.8347649429710503 InChI=1S/C16H24O3/c1-11(2)13(4)8-15(17)12(3)6-5-7-14-9-16(18)19-10-14/h6,9,11,15,17H,4-5,7-8,10H2,1-3H3 896.0;796.0;1256.0;1508.0;1244.0;808.0;708.0;1256.0;1432.0;1072.0;796.0;972.0;908.0;808.0;1256.0;896.0;796.0;1520.0;1056.0;1520.0;1256.0;796.0;896.0;448.0;696.0;348.0 2 57.0693:[C]([C])=[C][C];67.0532:[C]([C])C(=[C])[C];79.0206:[C]([C])[C]=[C][C]=O;87.0441:[C]([C])[C]O[C]=O;91.0542:[C]([C][C][C]=[C])=[C][C];93.0708:[C]([C])([C])C(=[C])[C][C];95.0827:[C]([C])([C])C(=[C])[C][C];105.0696:[C]([C][C]C(=[C])[C])=[C][C];107.0499:[C][C][C]C(=[C][C]=O)[C];121.1006:[C]([C])([C])C(=[C])[C][C][C][C];123.0805:[C]([C])=C([C])[C]([C][C]=[C])[O];123.1158:[C]([C])([C])C(=[C])[C][C][C][C];133.101:[C]([C])([C])C(=[C])[C][C]C([C])=[C];134.1053:[C]([C])([C])C(=[C])[C][C]C([C])=[C];149.0952:[C]([C][C]C(=[C])[C])=C([C])[C]([C])[O];150.0994:[C]([C])=C([C])[C]([C]C(=[C])[C][C])[O];151.1119:[C]([C])=C([C])[C]([C]C(=[C])[C][C])[O];173.1294:[C]([C][C][C])=C([C])[C][C]C(=[C])[C]([C])[C];177.125:[C]([C][C]C(=[C])[C])=C([C])[C]([C][C]=[C])[O];183.1382:[C]([C][C][C][C][O])=C([C])[C]([C][C]=[C])[O];203.1418:[C]([C][C]C(=[C])[C])=C([C])[C]([C]C(=[C])[C][C])[O];205.1581:[C]([C][C][C]=[C])=C([C])[C]([C]C(=[C])[C]([C])[C])[O];209.1179:[C]([C][C]C1=[C]C(=O)O[C]1)=[C][C]([C][C]=[C])[O];220.1093:[C]([C][C]C1=[C]C(=O)O[C]1)=C([C])[C]([C][C]=[C])[O];235.1309:[C]([C][C]C1=[C]C(=O)O[C]1)=C([C])[C]([C]C(=[C])[C])[O];249.1485:[C]([C][C]C1=[C]C(=O)O[C]1)=C([C])[C]([C]C(=[C])[C][C])[O] 264.172544628 CNP0139428 C16H24O3 57.0693:[C4H6+2H]+H+;67.0532:[C5H8-H]+;79.0206:[C5H5O-2H]+;87.0441:[C4H4O2+2H]+H+;91.0542:[C7H9-2H]+;93.0708:[C7H10-H]+;95.0827:[C7H10]+H+;105.0696:[C8H11-2H]+;107.0499:[C7H8O-H]+;121.1006:[C9H14-H]+;123.0805:[C8H12O-H]+;123.1158:[C9H14]+H+;133.101:[C10H15-2H]+;134.1053:[C10H15-H]+;149.0952:[C10H15O-2H]+;150.0994:[C10H16O-2H]+;151.1119:[C10H16O-H]+;173.1294:[C13H19-2H]+;177.125:[C12H17O]+;183.1382:[C11H16O2+2H]+H+;203.1418:[C14H21O-2H]+;205.1581:[C14H22O-H]+;209.1179:[C12H14O3+2H]+H+;220.1093:[C13H17O3-H]+;235.1309:[C14H18O3]+H+;249.1485:[C15H21O3]+ UHFFFAOYSA MLDBFIQKOFQUHZ 942.1136428910588 57.0693_749.2;67.0532_220.6;79.0206_183.1;87.0441_233.1;91.0542_303.9;93.0708_195.6;95.0827_216.5;105.0696_582.8;107.0499_179.0;121.1006_328.8;123.0805_237.3;123.1158_212.3;133.101_499.5;134.1053_166.5;149.0952_457.9;150.0994_183.1;151.1119_541.1;173.1294_179.0;177.125_187.3;183.1382_499.5;203.1418_170.7;205.1581_362.1;209.1179_999.0;220.1093_353.8;235.1309_874.1;249.1485_387.1 26 43 891 891_CNP0139428 0.8568780003839519 0.8339006484389155 InChI=1S/C16H24O3/c1-2-3-4-5-6-7-8-12-11-13-15(19-12)10-9-14(17)16(13)18/h7-8,12,14,17H,2-6,9-11H2,1H3 348.0;796.0;1516.0;796.0;1244.0;696.0;448.0;1256.0;448.0;796.0;348.0;348.0;1044.0;1256.0;1144.0;808.0;1044.0;1044.0;1144.0;348.0;796.0 2 57.0693:[C]([C])[C][C];67.0532:[C]([C])[C][C]=[C];79.0206:[C]1[C][C]=C([C])O1;87.0441:[C][C][C]([C]=O)[O];93.0708:[C]([C])[C][C][C]=[C][C];95.0827:[C]([C])[C][C][C][C]=[C];107.0499:[C]([C])=[C][C]1[C][C]=[C]O1;121.1006:[C]([C])[C][C][C][C]=[C][C][C];123.0805:[C]([C])[C]=[C][C]1[C][C]=[C]O1;123.1158:[C]([C])[C][C][C][C][C]=[C][C];149.0952:[C]([C])[C][C][C]=[C][C]1[C][C]=[C]O1;150.0994:[C]([C])[C][C][C]=[C][C]1[C][C]=[C]O1;151.1119:[C]([C])[C][C][C]=[C][C]1[C][C]=[C]O1;153.053:[C]1[C][C](C(C=2[C][C]OC12)=O)[O];177.125:[C]([C])[C][C][C][C][C]=[C][C]1[C][C]=[C]O1;203.1418:[C]([C])[C][C][C][C][C]=[C][C][C]C(=[C][C])[C]=O;205.1581:[C]([C])[C][C][C][C][C]=[C][C]1[C][C]=C([C][C])O1;209.1179:[C]([C])[C]=[C][C]1[C]C2=C([C][C][C](C2=O)[O])O1;220.1093:[C]([C])[C][C]=[C][C]1[C]C2=C([C][C][C](C2=O)[O])O1;235.1309:[C]([C])[C][C][C]=[C][C]1[C]C2=C([C][C][C](C2=O)[O])O1;249.1485:[C]([C])[C][C][C][C]=[C][C]1[C]C2=C([C][C][C](C2=O)[O])O1 264.172544628 CNP0133636 C16H24O3 57.0693:[C4H9]+;67.0532:[C5H8-H]+;79.0206:[C5H5O-2H]+;87.0441:[C4H6O2]+H+;93.0708:[C7H11-2H]+;95.0827:[C7H12-H]+;107.0499:[C7H7O]+;121.1006:[C9H15-2H]+;123.0805:[C8H9O+H]+H+;123.1158:[C9H16-H]+;149.0952:[C10H13O]+;150.0994:[C10H13O]+H+;151.1119:[C10H13O+H]+H+;153.053:[C8H9O3]+;177.125:[C12H18O-H]+;203.1418:[C14H20O-H]+;205.1581:[C14H22O-H]+;209.1179:[C12H15O3+H]+H+;220.1093:[C13H17O3-H]+;235.1309:[C14H19O3]+;249.1485:[C15H21O3]+ UHFFFAOYSA BUOPNNJIMAZXHO 941.1382022271252 57.0693_749.2;67.0532_220.6;79.0206_183.1;87.0441_233.1;93.0708_195.6;95.0827_216.5;107.0499_179.0;121.1006_328.8;123.0805_237.3;123.1158_212.3;149.0952_457.9;150.0994_183.1;151.1119_541.1;153.053_299.7;177.125_187.3;203.1418_170.7;205.1581_362.1;209.1179_999.0;220.1093_353.8;235.1309_874.1;249.1485_387.1 21 43 891 891_CNP0133636 0.82519739031487 0.8313693466462899 InChI=1S/C16H24O3/c1-10-8-12-5-4-11(2)16(3,14(19)6-7-17)15(12)13(18)9-10/h4-5,10,12-13,15,17-18H,2,6-9H2,1,3H3 696.0;1056.0;1244.0;1144.0;1492.0;1156.0;1044.0;1044.0;1044.0;1244.0;1044.0;1044.0;1144.0;1492.0;1392.0;1044.0;1044.0;1044.0;708.0;696.0;1144.0;808.0;1144.0;696.0;1144.0;696.0;348.0 2 57.0693:[C]([C])([C])[C];67.0532:[C]([C])([C])[C][C];79.0206:[C](=[C])[C]([C])[C]=O;87.0441:[C]([C]C([C])=O)[O];91.0542:[C](=[C][C]=[C])[C]([C])[C];93.0708:[C]1([C])[C][C][C][C][C]1;95.0827:[C](=[C])[C][C][C]([C])[C];105.0696:[C]1=[C]C(=[C])[C]([C])[C][C]1;107.0499:[C]=[C]C(=[C])[C]([C])[C]=O;117.0683:[C]1=[C]C(=[C])[C]([C])[C][C]1[C];121.1006:[C](=[C][C]=[C])[C][C][C]([C])[C];123.0805:[C](=[C])[C]1[C][C][C][C]([C]1)[O];123.1158:[C](=[C][C]=[C])[C][C][C]([C])[C];133.101:[C](=[C][C]=[C])[C]([C][C]([C])[C])[C];134.1053:[C](=[C][C]=[C])[C]([C][C]([C])[C])[C];149.0952:[C](=[C][C]=[C])[C]1[C][C][C][C]([C]1)[O];150.0994:[C](=[C][C]=[C])[C]1[C][C][C][C]([C]1)[O];151.1119:[C](=[C][C]=[C])[C][C][C]([C])[C][C][O];173.1294:[C]1=[C]C(=[C])[C]([C])[C]2[C]1[C][C]([C])[C][C]2;177.125:[C]1=[C]C(=[C])[C]([C])[C]2[C]1[C][C][C][C]2[O];183.1382:[C]1([C])[C][C][C]([C]([C]1)[O])[C]([C])C([C])=O;203.1418:[C]1=[C]C(=[C])C([C])([C]=O)[C]2[C]1[C][C]([C])[C][C]2;205.1581:[C]1=[C]C(=[C])C([C])(C([C])=O)[C][C]1[C][C]([C])[C];209.1179:[C]1=[C]C(=[C])C([C])(C([C][C][O])=O)[C]([C]1)[C][O];220.1093:[C]1=[C]C(=[C])[C](C([C][C][O])=O)[C]([C]1[C])[C]([C])[O];235.1309:[C]1=[C]C(=[C])[C](C([C][C][O])=O)[C]2[C]1[C][C][C][C]2[O];249.1485:[C]1=[C]C(=[C])C([C])(C([C][C][O])=O)[C]2[C]1[C][C][C][C]2[O] 264.172544628 CNP0073131 C16H24O3 57.0693:[C4H8]+H+;67.0532:[C5H7]+;79.0206:[C5H5O-2H]+;87.0441:[C4H5O2+H]+H+;91.0542:[C7H8-H]+;93.0708:[C7H10-H]+;95.0827:[C7H11]+;105.0696:[C8H9]+;107.0499:[C7H7O]+;117.0683:[C9H11-2H]+;121.1006:[C9H13]+;123.0805:[C8H11O]+;123.1158:[C9H13+H]+H+;133.101:[C10H14-H]+;134.1053:[C10H14]+;149.0952:[C10H13O]+;150.0994:[C10H13O]+H+;151.1119:[C10H15O]+;173.1294:[C13H17]+;177.125:[C12H16O]+H+;183.1382:[C11H17O2+H]+H+;203.1418:[C14H17O+H]+H+;205.1581:[C14H19O+H]+H+;209.1179:[C12H16O3]+H+;220.1093:[C13H17O3-H]+;235.1309:[C14H18O3]+H+;249.1485:[C15H21O3]+ UHFFFAOYSA MQBHCVAXEBYDLD 938.2813813062328 57.0693_749.2;67.0532_220.6;79.0206_183.1;87.0441_233.1;91.0542_303.9;93.0708_195.6;95.0827_216.5;105.0696_582.8;107.0499_179.0;117.0683_199.8;121.1006_328.8;123.0805_237.3;123.1158_212.3;133.101_499.5;134.1053_166.5;149.0952_457.9;150.0994_183.1;151.1119_541.1;173.1294_179.0;177.125_187.3;183.1382_499.5;203.1418_170.7;205.1581_362.1;209.1179_999.0;220.1093_353.8;235.1309_874.1;249.1485_387.1 27 43 891 891_CNP0073131 0.8772455838562861 0.829021133766541 InChI=1S/C16H24O3/c1-10-6-5-7-13-8-9-14(19-12(3)18)15(11(2)17)16(10,13)4/h7,10,14-15H,5-6,8-9H2,1-4H3 696.0;1291.0;1044.0;360.0;696.0;696.0;1244.0;1044.0;1144.0;1144.0;696.0;348.0;1244.0;796.0;1592.0;696.0;1244.0;1144.0;1044.0;1044.0;1144.0;1592.0;796.0;1144.0 2 57.0693:[C]([C])[C][C];67.0532:[C][C][C]=[C][C];87.0441:C([C])(=O)O[C][C];91.0542:[C]1[C][C]=[C][C]([C])[C]1;93.0708:[C]1[C][C]=[C][C]([C])[C]1;95.0827:[C]1[C][C]=[C][C]([C])[C]1;105.0696:[C]1[C][C]=C([C])[C]([C])[C]1;121.1006:[C]1[C][C]=C([C])[C]([C])[C]1[C];123.0805:[C]([C])([C])[C]([C])[C]C([C])=O;123.1158:[C]1[C][C]=C([C])[C]([C])[C]1[C];133.101:[C]1[C][C]=C([C])C([C])([C]1[C])[C];134.1053:[C]1[C][C]=C([C])C([C])([C]1[C])[C];149.0952:[C]1[C][C]=[C]C([C])([C]1)[C]C([C])=O;150.0994:[C]1[C][C]=[C]C([C])([C]1)[C]C([C])=O;151.1119:[C]1[C][C]=[C]C([C])([C]1)[C]C([C])=O;153.053:C([C])([C]([C]OC([C])=O)[C][C])=O;177.125:[C]1[C][C]=C([C])C([C])([C]1[C])[C]C([C])=O;183.1382:[C]([C][C]=[C][C][C][C]OC([C])=O)[C][C];203.1418:[C]1[C][C]=C2[C][C][C]([C]C2([C])[C]1[C])O[C][C];205.1581:[C]1[C][C]=C2[C][C][C][C](C([C])=O)C2([C])[C]1[C];209.1179:[C]1[C]C(=[C])[C]([C])[C](C([C])=O)[C]1OC([C])=O;220.1093:[C]1[C][C]=[C]C([C])([C]1)[C](C([C])=O)[C]OC([C])=O;235.1309:[C]1[C][C]=C2[C][C][C]([C]([C]=O)C2([C])[C]1)OC([C])=O;249.1485:[C]1[C][C]=C2[C][C][C]([C](C([C])=O)C2([C])[C]1)OC([C])=O 264.172544628 CNP0317424 C16H24O3 57.0693:[C4H8]+H+;67.0532:[C5H7]+;87.0441:[C4H6O2]+H+;91.0542:[C7H9-2H]+;93.0708:[C7H9]+;95.0827:[C7H9+H]+H+;105.0696:[C8H11-2H]+;121.1006:[C9H14-H]+;123.0805:[C8H13O-2H]+;123.1158:[C9H14]+H+;133.101:[C10H15-2H]+;134.1053:[C10H15-H]+;149.0952:[C10H13O]+;150.0994:[C10H13O]+H+;151.1119:[C10H13O+H]+H+;153.053:[C8H11O3-2H]+;177.125:[C12H18O-H]+;183.1382:[C11H17O2+H]+H+;203.1418:[C14H21O-2H]+;205.1581:[C14H21O]+;209.1179:[C12H16O3]+H+;220.1093:[C13H17O3-H]+;235.1309:[C14H18O3]+H+;249.1485:[C15H21O3]+ UHFFFAOYSA RJCHAXHOUPHOOB 935.6311940780172 57.0693_749.2;67.0532_220.6;87.0441_233.1;91.0542_303.9;93.0708_195.6;95.0827_216.5;105.0696_582.8;121.1006_328.8;123.0805_237.3;123.1158_212.3;133.101_499.5;134.1053_166.5;149.0952_457.9;150.0994_183.1;151.1119_541.1;153.053_299.7;177.125_187.3;183.1382_499.5;203.1418_170.7;205.1581_362.1;209.1179_999.0;220.1093_353.8;235.1309_874.1;249.1485_387.1 24 43 891 891_CNP0317424 0.8706827656944427 0.8290132304250252 InChI=1S/C16H24O3/c1-10-6-5-8-16(3)9-7-12(14(17)13(10)16)11(2)15(18)19-4/h12-14,17H,1-2,5-9H2,3-4H3 1492.0;796.0;1156.0;448.0;1244.0;1044.0;1044.0;1244.0;796.0;1044.0;696.0;1156.0;1056.0;1244.0;1144.0;796.0;1244.0;1044.0;1492.0;1156.0;348.0;796.0;1144.0;708.0;348.0 2 57.0693:[C]([C])([C])[C];67.0532:[C]([C][C])[C]=[C];79.0206:C(=[C])([C][C])[C]=O;87.0441:[C](=[C])C(=O)O[C];91.0542:[C]1[C][C][C][C]C1=[C];93.0708:[C]1[C][C][C][C]C1=[C];95.0827:[C]([C][C][C][C])[C]=[C];105.0696:[C]1[C][C][C]([C])[C]C1=[C];121.1006:[C]1[C][C]C([C])([C])[C]C1=[C];123.0805:[C]1[C][C][C][C](C1=[C])[C][O];123.1158:[C]1[C][C]C([C])([C])[C]C1=[C];133.101:[C]1[C][C]C([C])([C])[C](C1=[C])[C];134.1053:[C]1[C][C]C([C])([C])[C](C1=[C])[C];149.0952:[C]1[C][C][C]([C](C(=[C])[C])[C]1[C])[O];150.0994:[C]1[C][C][C]([C](C(=[C])[C])[C]1[C])[O];151.1119:[C]1[C][C]C([C])([C])[C](C1=[C])[C][O];173.1294:[C]1[C][C]C([C])([C][C][C][C]=[C])[C]C1=[C];177.125:[C]1[C][C]([C]=[C])[C]([C](C(=[C])[C])[C]1[C])[O];183.1382:[C]([C])[C]([C])[C][C][C]C(=[C])C(=O)O[C];203.1418:[C]1[C][C]C([C])([C][C][C]C(=[C])[C]=O)[C]C1=[C];205.1581:[C]1[C][C]C2([C])[C][C][C]([C]=[C])[C]([C]2C1=[C])[O];209.1179:[C]1[C][C](C(=[C])C(=O)O[C])[C]([C]C1([C])[C])[O];220.1093:[C]1[C][C](C(=[C])C(=O)O[C])[C]([C](C(=[C])[C])[C]1)[O];235.1309:[C]1[C][C][C]2[C][C][C](C(=[C])C(=O)[O])[C]([C]2C1=[C])[O];249.1485:[C]1[C][C][C]2[C][C][C](C(=[C])C(=O)O[C])[C]([C]2C1=[C])[O] 264.172544628 CNP0109189 C16H24O3 57.0693:[C4H7+H]+H+;67.0532:[C5H8-H]+;79.0206:[C5H4O-H]+;87.0441:[C4H5O2+H]+H+;91.0542:[C7H9-2H]+;93.0708:[C7H9]+;95.0827:[C7H11]+;105.0696:[C8H11-2H]+;121.1006:[C9H14-H]+;123.0805:[C8H11O]+;123.1158:[C9H14]+H+;133.101:[C10H14-H]+;134.1053:[C10H14]+;149.0952:[C10H15O-2H]+;150.0994:[C10H15O-H]+;151.1119:[C10H16O-H]+;173.1294:[C13H19-2H]+;177.125:[C12H17O]+;183.1382:[C11H17O2+H]+H+;203.1418:[C14H17O+H]+H+;205.1581:[C14H21O]+;209.1179:[C12H18O3-H]+;220.1093:[C13H17O3-H]+;235.1309:[C14H18O3]+H+;249.1485:[C15H21O3]+ UHFFFAOYSA QKJPFZYODFIADE 935.6222743863972 57.0693_749.2;67.0532_220.6;79.0206_183.1;87.0441_233.1;91.0542_303.9;93.0708_195.6;95.0827_216.5;105.0696_582.8;121.1006_328.8;123.0805_237.3;123.1158_212.3;133.101_499.5;134.1053_166.5;149.0952_457.9;150.0994_183.1;151.1119_541.1;173.1294_179.0;177.125_187.3;183.1382_499.5;203.1418_170.7;205.1581_362.1;209.1179_999.0;220.1093_353.8;235.1309_874.1;249.1485_387.1 25 43 891 891_CNP0109189 0.8420589843232993 0.8280657807326136 InChI=1S/C16H24O3/c1-9(2)11-6-5-10(3)12-8-15(19-4)14(16(17)18)7-13(11)12/h7,9,11,13,15H,5-6,8H2,1-4H3,(H,17,18) 696.0;1044.0;1803.0;1244.0;1044.0;1144.0;1244.0;1308.0;1044.0;1592.0;1144.0;1244.0;1144.0;1044.0;1144.0;1044.0;960.0;1144.0;796.0;696.0;708.0;696.0;448.0;696.0;348.0 2 57.0693:[C]([C])([C])[C];67.0532:[C][C]C([C])=[C];87.0441:[C]([C][C][O])O[C];91.0542:[C]1[C]C([C])=[C][C][C]1;93.0708:[C]1[C]C([C])=[C][C][C]1;95.0827:[C]1[C]C([C])=[C][C][C]1;105.0696:[C]1[C]C([C])=C([C])[C][C]1;107.0499:[C]1[C][C]([C]=[C][C]1)O[C];121.1006:[C]1[C]C([C])=[C][C][C]1[C][C];123.0805:[C][C]C([C])=[C][C][C]O[C];123.1158:[C]1[C]C([C])=[C][C][C]1[C][C];133.101:[C]1[C]C([C])=C([C])[C][C]1[C][C];134.1053:[C]1[C]C([C])=C([C])[C][C]1[C][C];149.0952:C([C])([C])=C1[C][C]([C]=[C][C]1)O[C];150.0994:[C]1[C]C([C])=C([C][C]O[C])[C][C]1;151.1119:[C]1[C]C([C])=C([C][C]O[C])[C][C]1;153.053:[C]1[C][C](C(=[C][C]1)C(=O)[O])O[C];173.1294:[C]1[C]C([C])=C([C])[C]([C]=[C])[C]1[C]([C])[C];177.125:[C]1[C]C([C])=C2[C][C]([C]=[C][C]2[C]1)O[C];203.1418:[C]1[C]C([C])=C2[C][C]([C]=[C][C]2[C]1[C][C])O[C];205.1581:[C]1[C]C([C])=C2[C][C]([C]=[C][C]2[C]1[C]([C])[C])[O];209.1179:[C][C]C([C])=C1[C][C](C(=[C][C]1)C(=O)[O])O[C];220.1093:[C]1[C]C([C])=C2[C][C](C(=[C][C]2[C]1)C(=O)[O])O[C];235.1309:[C]1[C]C([C])=C2[C][C](C(=[C][C]2[C]1[C])C(=O)[O])O[C];249.1485:[C]1[C]C([C])=C2[C][C](C(=[C][C]2[C]1[C][C])C(=O)[O])O[C] 264.172544628 CNP0131689 C16H24O3 57.0693:[C4H8]+H+;67.0532:[C5H7]+;87.0441:[C4H5O2+H]+H+;91.0542:[C7H9-2H]+;93.0708:[C7H9]+;95.0827:[C7H9+H]+H+;105.0696:[C8H11-2H]+;107.0499:[C7H7O]+;121.1006:[C9H13]+;123.0805:[C8H13O-2H]+;123.1158:[C9H13+H]+H+;133.101:[C10H15-2H]+;134.1053:[C10H15-H]+;149.0952:[C10H12O]+H+;150.0994:[C10H15O-H]+;151.1119:[C10H15O]+;153.053:[C8H9O3]+;173.1294:[C13H18-H]+;177.125:[C12H15O+H]+H+;203.1418:[C14H19O]+;205.1581:[C14H20O]+H+;209.1179:[C12H16O3]+H+;220.1093:[C13H17O3-H]+;235.1309:[C14H18O3]+H+;249.1485:[C15H21O3]+ UHFFFAOYSA REZDTXWWKPWVRA 934.5529850149522 57.0693_749.2;67.0532_220.6;87.0441_233.1;91.0542_303.9;93.0708_195.6;95.0827_216.5;105.0696_582.8;107.0499_179.0;121.1006_328.8;123.0805_237.3;123.1158_212.3;133.101_499.5;134.1053_166.5;149.0952_457.9;150.0994_183.1;151.1119_541.1;153.053_299.7;173.1294_179.0;177.125_187.3;203.1418_170.7;205.1581_362.1;209.1179_999.0;220.1093_353.8;235.1309_874.1;249.1485_387.1 25 43 891 891_CNP0131689 0.8805881050263343 0.8278633427621824 InChI=1S/C16H24O3/c1-11(8-15(18)19-5)6-7-14-12(2)9-13(17)10-16(14,3)4/h6-9,13-14,17H,10H2,1-5H3 696.0;696.0;1072.0;896.0;1772.0;1244.0;1044.0;1408.0;1056.0;1244.0;708.0;796.0;808.0;1072.0;972.0;796.0;696.0;696.0;1072.0;960.0;1156.0;348.0;696.0;1508.0;696.0;348.0 2 57.0693:[C]([C])([C])[C];67.0532:[C]=[C]C([C])=[C];79.0206:C([C])([C])=[C][C]=O;87.0441:[C]=[C]C(=O)O[C];91.0542:[C](=[C][C][C])[C][C][C];93.0708:[C](=[C])[C]C([C])([C])[C];95.0827:[C](=[C])[C]C([C])([C])[C];105.0696:[C](=[C][C][C])[C]C([C])=[C];107.0499:[C](=[C]C([C])=[C][C]=O)[C];117.0683:[C](=[C]C([C])=[C])[C]C([C])=[C];121.1006:C1([C])=[C][C][C]C([C])([C])[C]1;123.0805:[C]1=[C][C]([C]C([C])([C])[C]1)[O];123.1158:C1([C])=[C][C][C]C([C])([C])[C]1;133.101:C1([C])=[C][C][C]C([C])([C])[C]1[C];134.1053:C1([C])=[C][C][C]C([C])([C])[C]1[C];149.0952:[C](=[C])[C]1[C]=[C][C]([C]C1([C])[C])[O];150.0994:[C](=[C])[C]1[C]=[C][C]([C]C1([C])[C])[O];151.1119:[C](=[C])[C]1[C]=[C][C]([C]C1([C])[C])[O];173.1294:[C](=[C][C][C])[C]1C([C])=[C][C][C]C1([C])[C];177.125:[C](=[C][C])[C]1C([C])=[C][C]([C]C1([C])[C])[O];203.1418:[C](=[C]C([C])=[C][C]=O)[C](C([C])=[C])C([C])([C])[C];205.1581:[C](=[C]C([C])=[C])[C]1C([C])=[C][C]([C]C1([C])[C])[O];209.1179:[C](=[C]C([C])=[C]C(=O)O[C])[C]C([C])=[C][C][O];220.1093:[C](=[C][C]=[C]C(=O)O[C])[C]C([C])([C])[C][C]([C])[O];235.1309:[C](=[C][C]=[C]C(=O)O[C])[C]1[C]=[C][C]([C]C1([C])[C])[O];249.1485:[C](=[C][C]=[C]C(=O)O[C])[C]1C([C])=[C][C]([C]C1([C])[C])[O] 264.172544628 CNP0139049 C16H24O3 57.0693:[C4H8]+H+;67.0532:[C5H6]+H+;79.0206:[C5H4O-H]+;87.0441:[C4H4O2+2H]+H+;91.0542:[C7H9-2H]+;93.0708:[C7H11-2H]+;95.0827:[C7H11]+;105.0696:[C8H10-H]+;107.0499:[C7H6O]+H+;117.0683:[C9H11-2H]+;121.1006:[C9H13]+;123.0805:[C8H12O-H]+;123.1158:[C9H13+H]+H+;133.101:[C10H14-H]+;134.1053:[C10H14]+;149.0952:[C10H14O-H]+;150.0994:[C10H14O]+;151.1119:[C10H14O]+H+;173.1294:[C13H18-H]+;177.125:[C12H17O]+;203.1418:[C14H17O+H]+H+;205.1581:[C14H21O]+;209.1179:[C12H16O3]+H+;220.1093:[C13H18O3-2H]+;235.1309:[C14H18O3]+H+;249.1485:[C15H21O3]+ UHFFFAOYSA ZXRBSEUKBNWZJM 934.3245140239404 57.0693_749.2;67.0532_220.6;79.0206_183.1;87.0441_233.1;91.0542_303.9;93.0708_195.6;95.0827_216.5;105.0696_582.8;107.0499_179.0;117.0683_199.8;121.1006_328.8;123.0805_237.3;123.1158_212.3;133.101_499.5;134.1053_166.5;149.0952_457.9;150.0994_183.1;151.1119_541.1;173.1294_179.0;177.125_187.3;203.1418_170.7;205.1581_362.1;209.1179_999.0;220.1093_353.8;235.1309_874.1;249.1485_387.1 26 43 891 891_CNP0139049 0.8518758851446838 0.8276846896408121 InChI=1S/C16H24O3/c1-10(15(18)19-4)12-5-7-16(3)8-6-14(17)11(2)13(16)9-12/h10,12H,5-9H2,1-4H3 1144.0;1244.0;1156.0;348.0;1592.0;348.0;1044.0;1408.0;1144.0;1308.0;696.0;348.0;1539.0;1044.0;1044.0;696.0;1144.0;1244.0;1144.0;796.0;696.0;696.0;348.0;1044.0 2 57.0693:[C][C][C][C];67.0532:[C]([C])[C]([C])[C];79.0206:C([C])(=[C][C])[C]=O;87.0441:[C]([C])C(=O)O[C];93.0708:[C]1[C][C][C][C][C]1[C];95.0827:[C]1[C][C][C][C][C]1[C];105.0696:[C]1[C][C]C([C])=[C][C]1[C];107.0499:[C]1[C]C([C]=[C][C]1[C])=O;121.1006:[C]1[C][C][C]C(=[C][C])[C]1[C];123.0805:[C]1[C]C(C([C])=[C][C]1[C])=O;123.1158:[C]1[C][C][C]C(=[C][C])[C]1[C];133.101:[C]1[C][C][C]C(=[C][C])C1([C])[C];134.1053:[C]1[C][C][C]C(=[C][C])C1([C])[C];149.0952:[C]1[C]C(C([C])=C([C])C1([C])[C])=O;150.0994:[C]1[C]C(C([C])=C([C])C1([C])[C])=O;151.1119:[C]1[C]C(C([C])=C([C])C1([C])[C])=O;177.125:[C]1[C][C][C]C2=C([C])C([C][C]C12[C])=O;183.1382:[C]([C][C]([C])[C]([C])C(=O)O[C])[C]([C])[C];203.1418:[C]1[C][C]([C]C(=[C][C])C1([C])[C][C])[C]([C])[C]=O;205.1581:[C]1[C][C]([C]C2=C([C])C([C][C]C12[C])=O)[C][C];209.1179:[C]([C])([C]([C])[C][C]=C([C])C([C])=O)C(=O)O[C];220.1093:[C]1[C]C(C([C])=C([C][C][C]C(=O)O[C])[C]1[C])=O;235.1309:[C]1[C][C]([C]C2=[C]C([C][C]C12[C])=O)[C]C(=O)O[C];249.1485:[C]1[C][C]([C]C2=C([C])C([C][C]C12[C])=O)[C]C(=O)O[C] 264.172544628 CNP0311929 C16H24O3 57.0693:[C4H7+H]+H+;67.0532:[C5H9-2H]+;79.0206:[C5H5O-2H]+;87.0441:[C4H7O2]+;93.0708:[C7H10-H]+;95.0827:[C7H10]+H+;105.0696:[C8H10-H]+;107.0499:[C7H7O]+;121.1006:[C9H13]+;123.0805:[C8H10O]+H+;123.1158:[C9H13+H]+H+;133.101:[C10H15-2H]+;134.1053:[C10H15-H]+;149.0952:[C10H14O-H]+;150.0994:[C10H14O]+;151.1119:[C10H14O]+H+;177.125:[C12H17O]+;183.1382:[C11H19O2]+;203.1418:[C14H20O-H]+;205.1581:[C14H21O]+;209.1179:[C12H17O3]+;220.1093:[C13H17O3-H]+;235.1309:[C14H18O3]+H+;249.1485:[C15H21O3]+ UHFFFAOYSA FTOXNMDBPIADPU 934.1228865545488 57.0693_749.2;67.0532_220.6;79.0206_183.1;87.0441_233.1;93.0708_195.6;95.0827_216.5;105.0696_582.8;107.0499_179.0;121.1006_328.8;123.0805_237.3;123.1158_212.3;133.101_499.5;134.1053_166.5;149.0952_457.9;150.0994_183.1;151.1119_541.1;177.125_187.3;183.1382_499.5;203.1418_170.7;205.1581_362.1;209.1179_999.0;220.1093_353.8;235.1309_874.1;249.1485_387.1 24 43 891 891_CNP0311929 0.9134602119102558 0.8268509640711992 InChI=1S/C16H24O3/c1-9-6-13(19-11(3)18)15-14(12(9)8-17)10(2)7-16(15,4)5/h8-10,13,15H,6-7H2,1-5H3 696.0;1244.0;1303.0;360.0;1592.0;696.0;696.0;1408.0;1144.0;1308.0;696.0;348.0;1492.0;1044.0;1044.0;1144.0;1539.0;1439.0;796.0;696.0;696.0;1392.0;796.0;1044.0 2 57.0693:[C]([C])([C])[C];67.0532:[C][C][C]([C])[C];79.0206:[C]([C])C([C]=O)=[C];87.0441:C([C])(=O)O[C][C];93.0708:[C]1[C]C([C])([C])[C][C]1;95.0827:[C]1[C]C([C])([C])[C][C]1;107.0499:[C]([C])([C])C(=[C][C]=O)[C];121.1006:[C]1([C])[C]C([C])([C])[C]C1=[C];123.0805:[C]([C])([C])C([C]=O)=[C][C][C];123.1158:[C]1([C])[C]C([C])([C])[C]C1=[C];133.101:[C]1([C])[C]C([C])([C])[C]C1=[C][C];134.1053:[C]1([C])[C]C([C])([C])[C]C1=[C][C];149.0952:[C]1([C])[C]C([C])([C])[C]C1=[C][C]=O;150.0994:[C]1([C])[C]C([C])([C])[C]C1=[C][C]=O;151.1119:[C]1([C])[C]C([C])([C])[C]C1=[C][C]=O;153.053:C([C])(=O)O[C]([C])[C][C]=[C][C]=O;177.125:[C]([C])C([C]=O)=C1[C]([C])[C]C([C])([C])[C]1;183.1382:[C]([C])[C][C]([C]C([C])([C])[C])OC([C])=O;203.1418:[C]1([C])[C][C]([C]2C([C]([C])[C]C2([C])[C])=C1[C])[O];205.1581:[C]1([C])[C][C][C]2C([C]([C])[C]C2([C])[C])=C1[C]=O;209.1179:[C]1([C])[C][C]([C]C([C][C])=C1[C]=O)OC([C])=O;220.1093:[C]1[C][C]([C]([C]=C1[C]=O)C([C])([C])[C])OC([C])=O;235.1309:[C]1[C][C]([C]2C([C][C]C2([C])[C])=C1[C]=O)OC([C])=O;249.1485:[C]1[C][C]([C]2C([C]([C])[C]C2([C])[C])=C1[C]=O)OC([C])=O 264.172544628 CNP0188438 C16H24O3 57.0693:[C4H8]+H+;67.0532:[C5H9-2H]+;79.0206:[C5H5O-2H]+;87.0441:[C4H6O2]+H+;93.0708:[C7H10-H]+;95.0827:[C7H10]+H+;107.0499:[C7H8O-H]+;121.1006:[C9H13]+;123.0805:[C8H11O]+;123.1158:[C9H13+H]+H+;133.101:[C10H14-H]+;134.1053:[C10H14]+;149.0952:[C10H14O-H]+;150.0994:[C10H14O]+;151.1119:[C10H14O]+H+;153.053:[C8H8O3]+H+;177.125:[C12H18O-H]+;183.1382:[C11H19O2]+;203.1418:[C14H21O-2H]+;205.1581:[C14H21O]+;209.1179:[C12H16O3]+H+;220.1093:[C13H17O3-H]+;235.1309:[C14H18O3]+H+;249.1485:[C15H21O3]+ UHFFFAOYSA HAEYAYBKSHUKRO 933.1819459458504 57.0693_749.2;67.0532_220.6;79.0206_183.1;87.0441_233.1;93.0708_195.6;95.0827_216.5;107.0499_179.0;121.1006_328.8;123.0805_237.3;123.1158_212.3;133.101_499.5;134.1053_166.5;149.0952_457.9;150.0994_183.1;151.1119_541.1;153.053_299.7;177.125_187.3;183.1382_499.5;203.1418_170.7;205.1581_362.1;209.1179_999.0;220.1093_353.8;235.1309_874.1;249.1485_387.1 24 43 891 891_CNP0188438 0.8793189867436884 0.8247049335927968 InChI=1S/C16H24O3/c1-10-6-5-7-11(15(18)19-4)12-8-16(2,3)9-13(12)14(10)17/h6,11-13H,5,7-9H2,1-4H3 696.0;796.0;1156.0;348.0;1244.0;696.0;696.0;796.0;1144.0;696.0;348.0;1156.0;1244.0;796.0;1044.0;1903.0;1803.0;1044.0;1044.0;960.0;1044.0;796.0;696.0 2 57.0693:[C]([C])([C])[C];67.0532:[C]([C][C])=[C][C];79.0206:[C]([C][C])=[C][C]=O;87.0441:[C]([C])C(=O)O[C];95.0827:[C]1[C]C([C])([C])[C][C]1;107.0499:[C]([C][C][C][C]=O)=[C][C];121.1006:[C]([C])[C]1[C]C([C])([C])[C][C]1;123.0805:[C]1[C]C([C])([C])[C][C]1[C]=O;123.1158:[C]([C])[C]1[C]C([C])([C])[C][C]1;133.101:[C]([C])[C][C]1[C]C([C])([C])[C][C]1;134.1053:[C]([C])[C][C]1[C]C([C])([C])[C][C]1;149.0952:[C](=[C])C([C]1[C]C([C])([C])[C][C]1)=O;150.0994:[C](=[C])C([C]1[C]C([C])([C])[C][C]1)=O;151.1119:[C]([C])C([C]1[C]C([C])([C])[C][C]1)=O;153.053:[C]([C][C][C]C(=O)O[C])=[C][C]=O;177.125:[C]([C])=C([C])C([C]1[C]C([C])([C])[C][C]1)=O;183.1382:[C]([C])([C]1[C]C([C])([C])[C][C]1)C(=O)O[C];203.1418:[C]([C][C][C]([C]1[C]C([C])([C])[C][C]1)[C]=O)=[C][C];205.1581:[C]=1[C][C][C][C]2[C]C([C])([C])[C][C]2C(C1[C])=O;209.1179:[C]=1[C][C][C]([C][C]([C])C(C1[C])=O)C(=O)O[C];220.1093:[C](=[C])C([C]1[C]C([C])([C])[C][C]1[C]C(=O)O[C])=O;235.1309:[C]=1[C][C][C]([C]2[C][C]([C])[C][C]2C([C]1)=O)C(=O)O[C];249.1485:[C]=1[C][C][C]([C]2[C]C([C])([C])[C][C]2C([C]1)=O)C(=O)O[C] 264.172544628 CNP0321285 C16H24O3 57.0693:[C4H8]+H+;67.0532:[C5H8-H]+;79.0206:[C5H5O-2H]+;87.0441:[C4H6O2]+H+;95.0827:[C7H12-H]+;107.0499:[C7H8O-H]+;121.1006:[C9H15-2H]+;123.0805:[C8H12O-H]+;123.1158:[C9H15]+;133.101:[C10H15-2H]+;134.1053:[C10H15-H]+;149.0952:[C10H13O]+;150.0994:[C10H13O]+H+;151.1119:[C10H15O]+;153.053:[C8H9O3]+;177.125:[C12H18O-H]+;183.1382:[C11H18O2]+H+;203.1418:[C14H20O-H]+;205.1581:[C14H21O]+;209.1179:[C12H16O3]+H+;220.1093:[C13H17O3-H]+;235.1309:[C14H18O3]+H+;249.1485:[C15H21O3]+ UHFFFAOYSA SKDVDFOLTUIXCA 930.759941274012 57.0693_749.2;67.0532_220.6;79.0206_183.1;87.0441_233.1;95.0827_216.5;107.0499_179.0;121.1006_328.8;123.0805_237.3;123.1158_212.3;133.101_499.5;134.1053_166.5;149.0952_457.9;150.0994_183.1;151.1119_541.1;153.053_299.7;177.125_187.3;183.1382_499.5;203.1418_170.7;205.1581_362.1;209.1179_999.0;220.1093_353.8;235.1309_874.1;249.1485_387.1 23 43 891 891_CNP0321285 0.8794234105828784 0.8242370915292 InChI=1S/C16H24O3/c1-11(2)9-15(17)10-12(3)13-5-7-14(8-6-13)16(18)19-4/h7,9,12-13H,5-6,8,10H2,1-4H3 448.0;1044.0;348.0;1156.0;1060.0;348.0;1144.0;1244.0;696.0;348.0;708.0;796.0;1044.0;696.0;1639.0;708.0;696.0;696.0;1044.0;448.0 2 57.0693:C([C])([C])=[C];67.0532:[C]([C])=[C][C][C];79.0206:[C]([C])C(=[C])[C]=O;87.0441:[C]([C])C(=O)O[C];95.0827:[C][C][C]([C])[C]([C])[C];107.0499:[C]=1[C][C][C][C]C1[C]=O;121.1006:[C]=1[C][C]([C][C][C]1)[C]([C])[C];123.0805:[C]([C])=[C]C([C][C]([C])[C])=O;123.1158:[C]=1[C][C]([C][C][C]1)[C]([C])[C];134.1053:C([C])([C])=[C][C][C][C]([C])[C][C];149.0952:[C]=1[C][C]([C][C]C1[C]=O)[C]([C])[C];150.0994:[C]=1[C][C]([C][C][C]1)[C]([C])[C][C]=O;151.1119:[C]=1[C][C]([C][C][C]1)[C]([C])[C][C]=O;177.125:[C]([C][C][C]([C])[C]C([C]=C([C])[C])=O)=[C];183.1382:[C]=1[C][C]([C][C]C1C(=O)O[C])[C]([C])[C];205.1581:[C]=1[C][C]([C][C][C]1)[C]([C])[C]C([C]=C([C])[C])=O;209.1179:[C]=1[C][C]([C][C]C1C(=O)O[C])[C]([C])[C][C]=O;220.1093:[C]([C][C][C]([C])[C]C([C]=[C][C])=O)=[C]C(=O)O[C];235.1309:[C]=1[C][C]([C][C]C1C(=O)O[C])[C]([C])[C]C([C]=[C])=O;249.1485:[C]=1[C][C]([C][C]C1C(=O)O[C])[C]([C])[C]C([C]=[C][C])=O 264.172544628 CNP0161745 C16H24O3 57.0693:[C4H7+H]+H+;67.0532:[C5H7]+;79.0206:[C5H4O-H]+;87.0441:[C4H5O2+H]+H+;95.0827:[C7H13-2H]+;107.0499:[C7H7O]+;121.1006:[C9H14-H]+;123.0805:[C8H11O]+;123.1158:[C9H14]+H+;134.1053:[C10H16-2H]+;149.0952:[C10H13O]+;150.0994:[C10H14O]+;151.1119:[C10H14O]+H+;177.125:[C12H17O]+;183.1382:[C11H17O2+H]+H+;205.1581:[C14H21O]+;209.1179:[C12H17O3]+;220.1093:[C13H17O3-H]+;235.1309:[C14H18O3]+H+;249.1485:[C15H21O3]+ UHFFFAOYSA DEMNMQDWPCIOLA 930.2319358821416 57.0693_749.2;67.0532_220.6;79.0206_183.1;87.0441_233.1;95.0827_216.5;107.0499_179.0;121.1006_328.8;123.0805_237.3;123.1158_212.3;134.1053_166.5;149.0952_457.9;150.0994_183.1;151.1119_541.1;177.125_187.3;183.1382_499.5;205.1581_362.1;209.1179_999.0;220.1093_353.8;235.1309_874.1;249.1485_387.1 20 43 891 891_CNP0161745 0.9249624939506282 0.8228618452910904 InChI=1S/C16H24O3/c1-2-3-4-5-15(18)12-16(19)11-8-13-6-9-14(17)10-7-13/h6-7,9-10,15,17-18H,2-5,8,11-12H2,1H3 348.0;1572.0;1684.0;1672.0;1584.0;696.0;448.0;808.0;1572.0;448.0;908.0;348.0;348.0;808.0;348.0;448.0;1191.0;1291.0;908.0;1684.0;1224.0 2 57.0693:[C]([C])[C][C];67.0532:[C][C]c([c])[c];79.0206:[c]([c][c])c([c])[O];87.0441:[C]([C])([C][C]=O)[O];91.0542:[c]1[c]c([c][c][c]1)[C];93.0708:[c][c]c([c][c])[C][C];95.0827:[C]([C])[C][C][C][C][C];105.0696:[c]1[c]c([c][c][c]1)[C][C];107.0499:[c]1[c]c([c][c]c1[O])[C];123.0805:[c]1[c]c([c][c]c1[O])[C][C];149.0952:[c]1[c]c([c][c]c1[O])[C][C][C][C];150.0994:[c]1[c]c([c][c]c1[O])[C][C][C][C];151.1119:[C]([C])[C][C][C][C][C]C([C][C])=O;177.125:[C]([C])[C][C][C][C][C]C([C][C][c][c])=O;183.1382:[C]([C])[C][C][C][C]([C]C([C][C][c])=O)[O];203.1418:[C]([C])[C][C][C][C][C]C([C][C]c([c])[c][c])=O;205.1581:[C]([C])[C][C][C][C][C]C([C][C]c([c])[c][c])=O;209.1179:[c]1[c]c([c][c]c1[O])[C][C]C([C][C]([C])[O])=O;220.1093:[C]([C])[C]([C]C([C][C]c1[c][c]c([c][c]1)[O])=O)[O];235.1309:[C]([C])[C][C]([C]C([C][C]c1[c][c]c([c][c]1)[O])=O)[O];249.1485:[C]([C])[C][C][C]([C]C([C][C]c1[c][c]c([c][c]1)[O])=O)[O] 264.172544628 CNP0096627 C16H24O3 57.0693:[C4H9]+;67.0532:[C5H6]+H+;79.0206:[C5H4O-H]+;87.0441:[C4H6O2]+H+;91.0542:[C7H5+H]+H+;93.0708:[C7H8]+H+;95.0827:[C7H13-2H]+;105.0696:[C8H7+H]+H+;107.0499:[C7H7O]+;123.0805:[C8H9O+H]+H+;149.0952:[C10H11O+H]+H+;150.0994:[C10H11O+2H]+H+;151.1119:[C10H17O-2H]+;177.125:[C12H18O-H]+;183.1382:[C11H19O2]+;203.1418:[C14H20O-H]+;205.1581:[C14H20O]+H+;209.1179:[C12H15O3+H]+H+;220.1093:[C13H17O3-H]+;235.1309:[C14H19O3]+;249.1485:[C15H21O3]+ UHFFFAOYSA FRMHHBSZEGRPOM 928.6798363909407 57.0693_749.2;67.0532_220.6;79.0206_183.1;87.0441_233.1;91.0542_303.9;93.0708_195.6;95.0827_216.5;105.0696_582.8;107.0499_179.0;123.0805_237.3;149.0952_457.9;150.0994_183.1;151.1119_541.1;177.125_187.3;183.1382_499.5;203.1418_170.7;205.1581_362.1;209.1179_999.0;220.1093_353.8;235.1309_874.1;249.1485_387.1 21 43 891 891_CNP0096627 0.7833811424955246 0.8214571469103383 InChI=1S/C16H24O3/c1-11-5-7-15(13(3)16(18)19-4)10-9-14(11)8-6-12(2)17/h9,11,15H,3,5-8,10H2,1-2,4H3 696.0;1044.0;1291.0;348.0;1156.0;448.0;696.0;1244.0;1044.0;1144.0;696.0;348.0;1156.0;796.0;796.0;696.0;796.0;696.0;1044.0;1044.0;796.0;808.0;1060.0 2 57.0693:[C][C][C][C];67.0532:[C]([C])C([C])=[C];79.0206:C(=[C])([C][C])[C]=O;87.0441:[C](=[C])C(=O)O[C];93.0708:[C][C][C]([C])C([C])=[C];95.0827:[C][C][C]([C])C([C])=[C];107.0499:[C]([C])[C]([C])C(=[C])[C]=O;121.1006:[C]1[C][C]([C])C([C])=[C][C][C]1;123.0805:[C]([C]C([C])=O)C(=[C])[C][C];123.1158:[C]1[C][C]([C])C([C])=[C][C][C]1;133.101:[C]1[C][C]([C])[C]=[C][C][C]1[C]=[C];134.1053:[C]1[C][C]([C])[C]=[C][C][C]1[C]=[C];149.0952:[C]([C]C([C])=O)[C]=[C][C][C][C]=[C];150.0994:[C]([C]C([C])=O)[C]=[C][C][C][C]=[C];151.1119:[C]([C]C([C])=O)C(=[C][C])[C]([C])[C];177.125:[C]1[C][C]([C])C([C])=[C][C][C]1C(=[C])[C]=O;183.1382:[C]([C][C][C])[C]([C][C])C(=[C])C(=O)O[C];203.1418:[C]1[C][C]([C])C([C][C])=[C][C][C]1C(=[C])[C]O[C];205.1581:[C]1[C][C]([C])C([C][C]C([C])=O)=[C][C][C]1[C]=[C];209.1179:[C]([C]C([C])=O)[C]=[C][C][C]C(=[C])C(=O)O[C];220.1093:[C]([C]C([C])=O)C(=[C][C][C]C(=[C])C(=O)O[C])[C];235.1309:[C]1[C][C]C([C][C][C]=O)=[C][C][C]1C(=[C])C(=O)O[C];249.1485:[C]1[C][C]C([C][C]C([C])=O)=[C][C][C]1C(=[C])C(=O)O[C] 264.172544628 CNP0281207 C16H24O3 57.0693:[C4H8]+H+;67.0532:[C5H7]+;79.0206:[C5H4O-H]+;87.0441:[C4H5O2+H]+H+;93.0708:[C7H11-2H]+;95.0827:[C7H11]+;107.0499:[C7H8O-H]+;121.1006:[C9H14-H]+;123.0805:[C8H12O-H]+;123.1158:[C9H14]+H+;133.101:[C10H14-H]+;134.1053:[C10H14]+;149.0952:[C10H13O]+;150.0994:[C10H13O]+H+;151.1119:[C10H16O-H]+;177.125:[C12H15O+H]+H+;183.1382:[C11H17O2+H]+H+;203.1418:[C14H21O-2H]+;205.1581:[C14H21O]+;209.1179:[C12H16O3]+H+;220.1093:[C13H17O3-H]+;235.1309:[C14H18O3]+H+;249.1485:[C15H21O3]+ UHFFFAOYSA JZZHOKITGPASIG 927.094497284649 57.0693_749.2;67.0532_220.6;79.0206_183.1;87.0441_233.1;93.0708_195.6;95.0827_216.5;107.0499_179.0;121.1006_328.8;123.0805_237.3;123.1158_212.3;133.101_499.5;134.1053_166.5;149.0952_457.9;150.0994_183.1;151.1119_541.1;177.125_187.3;183.1382_499.5;203.1418_170.7;205.1581_362.1;209.1179_999.0;220.1093_353.8;235.1309_874.1;249.1485_387.1 23 43 891 891_CNP0281207 0.873904477504008 0.8214538800737623 InChI=1S/C16H24O3/c1-10(15(18)19-4)12-5-7-16(3)8-6-14(17)11(2)13(16)9-12/h12-14,17H,1-2,5-9H2,3-4H3 1144.0;1044.0;1156.0;448.0;1244.0;1044.0;1156.0;1156.0;1044.0;796.0;1044.0;1156.0;1056.0;1056.0;1144.0;796.0;1244.0;1044.0;1144.0;1156.0;348.0;1044.0;1144.0;708.0;348.0 2 57.0693:[C][C][C][C];67.0532:[C](=[C])[C]([C])[C];79.0206:C(=[C])([C][C])[C]=O;87.0441:[C](=[C])C(=O)O[C];93.0708:[C]1[C][C][C][C][C]1[C];95.0827:[C]1[C][C][C][C][C]1[C];105.0696:[C]1[C][C]C(=[C])[C][C]1[C];107.0499:[C][C][C]([C])C(=[C])[C]=O;121.1006:[C]1[C][C][C][C]([C]=[C])[C]1[C];123.0805:[C]1[C][C](C(=[C])[C][C]1[C])[O];123.1158:[C]1[C][C][C][C]C1([C])[C][C];133.101:[C]1[C][C]C(=[C])[C]([C])C1([C])[C];134.1053:[C]1[C][C]C(=[C])[C]([C])C1([C])[C];149.0952:[C]1[C][C]([C][C][C]1[C])C(=[C])[C]=O;150.0994:[C]1[C][C][C][C](C(=[C])[C][O])[C]1[C];151.1119:[C]1[C][C](C(=[C])[C]([C])C1([C])[C])[O];173.1294:[C]1[C][C]([C][C]([C]=[C])C1([C])[C][C])[C]=[C];177.125:[C]1[C][C](C(=[C])[C]([C][C][C]=[C])[C]1[C])[O];183.1382:[C]([C][C]([C])C(=[C])C(=O)O[C])[C]([C])[C];203.1418:[C]1[C][C]([C][C]([C]=[C])C1([C])[C][C])C(=[C])[C]=O;205.1581:[C]1[C][C]([C][C]2C(=[C])[C]([C][C]C12[C])[O])[C]=[C];209.1179:C(=[C])([C]([C])[C][C]C(=[C])[C]([C])[O])C(=O)O[C];220.1093:[C]1[C][C](C(=[C])[C]([C][C]C(=[C])C(=O)O[C])[C]1)[O];235.1309:[C]1[C][C]([C][C]2C(=[C])[C]([C][C][C]12)[O])C(=[C])C(=O)[O];249.1485:[C]1[C][C]([C][C]2C(=[C])[C]([C][C][C]12)[O])C(=[C])C(=O)O[C] 264.172544628 CNP0134925 C16H24O3 57.0693:[C4H7+H]+H+;67.0532:[C5H7]+;79.0206:[C5H4O-H]+;87.0441:[C4H5O2+H]+H+;93.0708:[C7H11-2H]+;95.0827:[C7H11]+;105.0696:[C8H10-H]+;107.0499:[C7H8O-H]+;121.1006:[C9H13]+;123.0805:[C8H12O-H]+;123.1158:[C9H15]+;133.101:[C10H14-H]+;134.1053:[C10H14]+;149.0952:[C10H12O]+H+;150.0994:[C10H15O-H]+;151.1119:[C10H16O-H]+;173.1294:[C13H19-2H]+;177.125:[C12H17O]+;183.1382:[C11H17O2+H]+H+;203.1418:[C14H17O+H]+H+;205.1581:[C14H21O]+;209.1179:[C12H17O3]+;220.1093:[C13H17O3-H]+;235.1309:[C14H18O3]+H+;249.1485:[C15H21O3]+ UHFFFAOYSA NQKXVQHIMTZMHW 927.090810340997 57.0693_749.2;67.0532_220.6;79.0206_183.1;87.0441_233.1;93.0708_195.6;95.0827_216.5;105.0696_582.8;107.0499_179.0;121.1006_328.8;123.0805_237.3;123.1158_212.3;133.101_499.5;134.1053_166.5;149.0952_457.9;150.0994_183.1;151.1119_541.1;173.1294_179.0;177.125_187.3;183.1382_499.5;203.1418_170.7;205.1581_362.1;209.1179_999.0;220.1093_353.8;235.1309_874.1;249.1485_387.1 25 43 891 891_CNP0134925 0.8502545198214446 0.819131614056555 InChI=1S/C16H24O3/c1-2-3-4-5-6-7-12-8-9-13-15(19-12)11-10-14(17)16(13)18/h6-7,12,14,17H,2-5,8-11H2,1H3 348.0;796.0;1516.0;796.0;1244.0;696.0;448.0;1256.0;448.0;1056.0;348.0;348.0;1044.0;1256.0;1144.0;808.0;1044.0;1044.0;1144.0;808.0;796.0 2 57.0693:[C]([C])[C][C];67.0532:[C]([C])[C][C]=[C];79.0206:[C]1[C][C]O[C]=[C]1;87.0441:[C][C][C]([C]=O)[O];93.0708:[C]([C])[C][C][C]=[C][C];95.0827:[C]([C])[C][C][C]=[C][C];107.0499:[C](=[C])[C]1[C][C][C]=[C]O1;121.1006:[C]([C])[C][C][C]=[C][C][C][C];123.0805:[C]([C])=[C][C]1[C][C][C]=[C]O1;123.1158:[C]([C])[C][C][C][C]=[C][C][C];149.0952:[C]([C])[C][C]=[C][C]1[C][C][C]=[C]O1;150.0994:[C]([C])[C][C]=[C][C]1[C][C][C]=[C]O1;151.1119:[C]([C])[C][C]=[C][C]1[C][C][C]=[C]O1;153.053:[C]([C])C1=C([C][C][C](C1=O)[O])[O];177.125:[C]([C])[C][C][C][C]=[C][C]1[C][C][C]=[C]O1;203.1418:[C]([C])[C][C][C][C]=[C][C][C][C]C(=[C][C])[C]=O;205.1581:[C]([C])[C][C][C][C]=[C][C]1[C][C][C]=C([C][C])O1;209.1179:[C]([C])=[C][C]1[C][C]C2=C([C][C][C](C2=O)[O])O1;220.1093:[C]([C])[C]=[C][C]1[C][C]C2=C([C][C][C](C2=O)[O])O1;235.1309:[C]([C])[C][C]=[C][C]1[C][C]C2=C([C][C][C](C2=O)[O])O1;249.1485:[C]([C])[C][C][C]=[C][C]1[C][C]C2=C([C][C][C](C2=O)[O])O1 264.172544628 CNP0104438 C16H24O3 57.0693:[C4H9]+;67.0532:[C5H8-H]+;79.0206:[C5H5O-2H]+;87.0441:[C4H6O2]+H+;93.0708:[C7H11-2H]+;95.0827:[C7H11]+;107.0499:[C7H7O]+;121.1006:[C9H15-2H]+;123.0805:[C8H9O+H]+H+;123.1158:[C9H16-H]+;149.0952:[C10H13O]+;150.0994:[C10H13O]+H+;151.1119:[C10H13O+H]+H+;153.053:[C8H10O3-H]+;177.125:[C12H18O-H]+;203.1418:[C14H20O-H]+;205.1581:[C14H22O-H]+;209.1179:[C12H15O3+H]+H+;220.1093:[C13H17O3-H]+;235.1309:[C14H19O3]+;249.1485:[C15H21O3]+ UHFFFAOYSA MFOTXJRHYJMHKH 924.4699066774502 57.0693_749.2;67.0532_220.6;79.0206_183.1;87.0441_233.1;93.0708_195.6;95.0827_216.5;107.0499_179.0;121.1006_328.8;123.0805_237.3;123.1158_212.3;149.0952_457.9;150.0994_183.1;151.1119_541.1;153.053_299.7;177.125_187.3;203.1418_170.7;205.1581_362.1;209.1179_999.0;220.1093_353.8;235.1309_874.1;249.1485_387.1 21 43 891 891_CNP0104438 0.8289878704695788 0.816446459918237 InChI=1S/C16H24O3/c1-10-7-13(17)9-16(3)6-5-12(8-14(10)16)11(2)15(18)19-4/h7,12-14,17H,2,5-6,8-9H2,1,3-4H3 1144.0;1044.0;1156.0;448.0;1244.0;1044.0;1156.0;1156.0;1044.0;796.0;1144.0;1156.0;1056.0;1056.0;1144.0;796.0;1244.0;1044.0;1508.0;1156.0;348.0;1044.0;1144.0;696.0;348.0 2 57.0693:[C][C][C][C];67.0532:[C](=[C])[C]([C])[C];79.0206:C(=[C])([C][C])[C]=O;87.0441:[C](=[C])C(=O)O[C];93.0708:[C]1[C][C][C][C][C]1[C];95.0827:[C]1[C][C][C][C][C]1[C];105.0696:C1([C])=[C][C][C][C]([C])[C]1;107.0499:[C][C][C]([C])C(=[C])[C]=O;121.1006:[C]1[C][C]([C][C][C]1[C])[C]=[C];123.0805:C1([C])=[C][C]([C][C]([C])[C]1)[O];123.1158:[C]1[C][C]([C][C][C]1[C])[C]=[C];133.101:C1([C])=[C][C][C]C([C])([C])[C]1[C];134.1053:C1([C])=[C][C][C]C([C])([C])[C]1[C];149.0952:[C]1[C][C]([C][C][C]1[C])C(=[C])[C]=O;150.0994:[C]([C])C1([C])[C][C]([C]=[C][C]1[C])[O];151.1119:C1([C])=[C][C]([C]C([C])([C])[C]1[C])[O];173.1294:[C]1[C][C]([C][C](C([C])=[C])C1([C])[C])[C]=[C];177.125:C1([C])=[C][C]([C][C]([C])[C]1[C][C][C]=[C])[O];183.1382:[C]1[C][C]([C][C]C1([C])[C])[C]C(=O)O[C];203.1418:[C]1[C][C]([C][C](C([C])=[C])C1([C])[C])C(=[C])[C]=O;205.1581:[C]1[C][C]([C][C]2C([C])=[C][C]([C]C12[C])[O])[C]=[C];209.1179:C([C])(=[C][C][O])[C][C][C]([C])C(=[C])C(=O)O[C];220.1093:[C]1=[C][C]([C][C]([C])[C]1[C][C]C(=[C])C(=O)O[C])[O];235.1309:[C]1[C][C]([C][C]2[C]=[C][C]([C][C]12)[O])C(=[C])C(=O)O[C];249.1485:[C]1[C][C]([C][C]2[C]=[C][C]([C]C12[C])[O])C(=[C])C(=O)O[C] 264.172544628 CNP0245337 C16H24O3 57.0693:[C4H7+H]+H+;67.0532:[C5H7]+;79.0206:[C5H4O-H]+;87.0441:[C4H5O2+H]+H+;93.0708:[C7H11-2H]+;95.0827:[C7H11]+;105.0696:[C8H10-H]+;107.0499:[C7H8O-H]+;121.1006:[C9H13]+;123.0805:[C8H12O-H]+;123.1158:[C9H13+H]+H+;133.101:[C10H14-H]+;134.1053:[C10H14]+;149.0952:[C10H12O]+H+;150.0994:[C10H15O-H]+;151.1119:[C10H16O-H]+;173.1294:[C13H19-2H]+;177.125:[C12H17O]+;183.1382:[C11H16O2+2H]+H+;203.1418:[C14H17O+H]+H+;205.1581:[C14H21O]+;209.1179:[C12H17O3]+;220.1093:[C13H17O3-H]+;235.1309:[C14H18O3]+H+;249.1485:[C15H21O3]+ UHFFFAOYSA HSXFKSINGQAXAS 921.4394483810452 57.0693_749.2;67.0532_220.6;79.0206_183.1;87.0441_233.1;93.0708_195.6;95.0827_216.5;105.0696_582.8;107.0499_179.0;121.1006_328.8;123.0805_237.3;123.1158_212.3;133.101_499.5;134.1053_166.5;149.0952_457.9;150.0994_183.1;151.1119_541.1;173.1294_179.0;177.125_187.3;183.1382_499.5;203.1418_170.7;205.1581_362.1;209.1179_999.0;220.1093_353.8;235.1309_874.1;249.1485_387.1 25 43 891 891_CNP0245337 0.8903256242023068 0.8158145888166153 InChI=1S/C16H24O3/c1-10-4-7-13-11(8-10)5-6-12-9-19-16(3,18)14(17)15(12,13)2/h5-6,10-13,18H,4,7-9H2,1-3H3 696.0;1392.0;1256.0;1408.0;796.0;1244.0;1504.0;796.0;1404.0;696.0;1492.0;1392.0;1392.0;1404.0;1404.0;1044.0;1539.0;1056.0;1392.0;808.0;708.0;696.0;1144.0;696.0;348.0 2 57.0693:[C]([C])([C])[C];67.0532:[C]=[C][C][C][C];87.0441:[C]([C])([C]=O)O[C];93.0708:[C]1[C][C][C][C]([C])[C]1;95.0827:[C]1[C][C]([C])[C][C][C]1;105.0696:[C]=[C][C]1[C][C][C][C][C]1;107.0499:[C](=[C])[C]([C])[C]([C])[C]=O;121.1006:[C]=[C][C]1[C][C]([C])[C][C][C]1;123.0805:[C]1=[C][C][C][C]([C])[C]1[C][O];123.1158:[C]=[C][C]1[C][C]([C])[C][C][C]1;133.101:[C]1=[C][C]([C])[C]([C][C])[C]([C])[C]1;134.1053:[C]1=[C][C]([C])[C]([C][C])[C]([C])[C]1;149.0952:[C]1=[C][C]([C])[C]([C])C([C])([C]1)[C]=O;150.0994:[C]1=[C][C]([C])[C]([C])[C]([C])[C]1[C][O];151.1119:[C]1=[C][C]([C])[C]([C])[C]([C])[C]1[C][O];153.053:[C](=[C])[C]1[C]OC([C])(C([C]1)=O)[O];173.1294:[C]1=[C][C]2[C][C]([C])[C][C][C]2C([C])([C]1)[C];177.125:[C]1=[C][C]2[C][C][C][C][C]2[C]([C])[C]1[C][O];183.1382:[C](=[C][C][C][C]([C])[C])[C][C]O[C]([C])[O];203.1418:[C]1=[C][C]2[C][C]([C])[C][C][C]2C([C])([C]1[C])[C]=O;205.1581:[C]1=[C][C]2[C][C]([C])[C][C][C]2C([C])([C]1[C])[C]=O;209.1179:[C]1=[C][C][C]([C])C2([C])[C]1[C]OC([C])(C2=O)[O];220.1093:[C]1=[C][C]([C][C])[C]C2([C])[C]1[C]OC([C])(C2=O)[O];235.1309:[C]1=[C][C]2[C][C][C][C][C]2[C]3[C]1[C]OC([C])(C3=O)[O];249.1485:[C]1=[C][C]2[C][C][C][C][C]2C3([C])[C]1[C]OC([C])(C3=O)[O] 264.172544628 CNP0285648 C16H24O3 57.0693:[C4H8]+H+;67.0532:[C5H6]+H+;87.0441:[C4H4O2+2H]+H+;93.0708:[C7H10-H]+;95.0827:[C7H12-H]+;105.0696:[C8H11-2H]+;107.0499:[C7H8O-H]+;121.1006:[C9H14-H]+;123.0805:[C8H10O]+H+;123.1158:[C9H14]+H+;133.101:[C10H14-H]+;134.1053:[C10H14]+;149.0952:[C10H12O]+H+;150.0994:[C10H14O]+;151.1119:[C10H14O]+H+;153.053:[C8H9O3]+;173.1294:[C13H18-H]+;177.125:[C12H17O]+;183.1382:[C11H18O2]+H+;203.1418:[C14H20O-H]+;205.1581:[C14H20O]+H+;209.1179:[C12H16O3]+H+;220.1093:[C13H17O3-H]+;235.1309:[C14H18O3]+H+;249.1485:[C15H21O3]+ UHFFFAOYSA PRGXUBLCBUSLOT 920.7263202239524 57.0693_749.2;67.0532_220.6;87.0441_233.1;93.0708_195.6;95.0827_216.5;105.0696_582.8;107.0499_179.0;121.1006_328.8;123.0805_237.3;123.1158_212.3;133.101_499.5;134.1053_166.5;149.0952_457.9;150.0994_183.1;151.1119_541.1;153.053_299.7;173.1294_179.0;177.125_187.3;183.1382_499.5;203.1418_170.7;205.1581_362.1;209.1179_999.0;220.1093_353.8;235.1309_874.1;249.1485_387.1 25 43 891 891_CNP0285648 0.8371120221234599 0.8154194415732698 InChI=1S/C16H24O3/c1-15-7-4-8-16(2,14(17)18)13-11(15)6-5-10(9-19-3)12(13)15/h5,11-13H,4,6-9H2,1-3H3,(H,17,18) 1244.0;1144.0;696.0;1856.0;1656.0;1492.0;1044.0;1156.0;1144.0;1392.0;1392.0;1044.0;1044.0;796.0;696.0;696.0;696.0;796.0;1492.0;696.0;708.0;1144.0;1144.0;696.0;348.0 2 57.0693:[C]([C])[C][C];67.0532:[C][C][C][C][C];87.0441:[C]([C])([C])C(=O)[O];91.0542:[C]([C])[C]1[C][C][C]1[C];93.0708:[C]([C])[C]1[C][C][C]1[C];95.0827:[C]([C][C])[C]([C])[C][C];105.0696:[C]1[C]=[C][C]2[C][C]1[C]2[C];117.0683:[C]1[C]=C([C])[C]2[C][C]1[C]2[C];121.1006:[C]1[C]=[C][C]2[C][C]1C2([C])[C];123.0805:C(=[C])([C]O[C])[C][C][C][C];123.1158:[C]([C][C])C1([C])[C]([C])[C][C]1;133.101:[C]1[C]=[C][C]2[C][C]1C2([C])[C][C];134.1053:[C]1[C]=[C][C]2[C][C]1C2([C])[C][C];149.0952:[C]1[C]=C([C]O[C])[C]2[C][C]1[C]2[C];150.0994:[C]1[C]=C([C]O[C])[C]2[C][C]1[C]2[C];151.1119:[C]1[C]=C([C]O[C])[C]2[C][C]1[C]2[C];173.1294:[C]1[C]=[C][C]2[C]3[C]1C2([C])[C][C][C][C]3[C];177.125:[C]1[C]=C([C]O[C])[C]2[C][C]1C2([C])[C][C];183.1382:[C]([C])C([C])([C][C]([C])[C]([C])[C])C(=O)[O];203.1418:[C]1[C]=C([C]O[C])[C]2[C]3[C]1[C]2[C][C][C][C]3[C];205.1581:[C]1[C]=C([C][O])[C]2[C]3[C]1C2([C])[C][C][C][C]3[C];209.1179:[C]1[C]=C([C]O[C])[C]2[C]([C]1[C]2)[C]([C])C(=O)[O];220.1093:[C]1[C]=C([C]O[C])[C]2[C]([C]1[C]2[C])[C]([C])C(=O)[O];235.1309:[C]1[C]=C([C]O[C])[C]2[C]3[C]1[C]2[C][C][C][C]3C(=O)[O];249.1485:[C]1[C]=C([C]O[C])[C]2[C]3[C]1[C]2[C][C][C]C3([C])C(=O)[O] 264.172544628 CNP0283469 C16H24O3 57.0693:[C4H6+2H]+H+;67.0532:[C5H8-H]+;87.0441:[C4H6O2]+H+;91.0542:[C7H9-2H]+;93.0708:[C7H9]+;95.0827:[C7H12-H]+;105.0696:[C8H9]+;117.0683:[C9H10-H]+;121.1006:[C9H11+H]+H+;123.0805:[C8H11O]+;123.1158:[C9H14]+H+;133.101:[C10H13]+;134.1053:[C10H13]+H+;149.0952:[C10H14O-H]+;150.0994:[C10H14O]+;151.1119:[C10H14O]+H+;173.1294:[C13H17]+;177.125:[C12H18O-H]+;183.1382:[C11H17O2+H]+H+;203.1418:[C14H19O]+;205.1581:[C14H20O]+H+;209.1179:[C12H15O3+H]+H+;220.1093:[C13H17O3-H]+;235.1309:[C14H18O3]+H+;249.1485:[C15H21O3]+ UHFFFAOYSA OPWOCBPQMBCOJY 920.2803580258018 57.0693_749.2;67.0532_220.6;87.0441_233.1;91.0542_303.9;93.0708_195.6;95.0827_216.5;105.0696_582.8;117.0683_199.8;121.1006_328.8;123.0805_237.3;123.1158_212.3;133.101_499.5;134.1053_166.5;149.0952_457.9;150.0994_183.1;151.1119_541.1;173.1294_179.0;177.125_187.3;183.1382_499.5;203.1418_170.7;205.1581_362.1;209.1179_999.0;220.1093_353.8;235.1309_874.1;249.1485_387.1 25 43 891 891_CNP0283469 0.8671849117425988 0.813790515911309 InChI=1S/C16H24O3/c1-10(2)12-7-8-16(3,18)14-6-5-11(9-13(12)14)15(17)19-4/h9,12-14,18H,1,5-8H2,2-4H3 1256.0;796.0;1156.0;1060.0;1408.0;1308.0;1856.0;1056.0;1492.0;1044.0;1392.0;1044.0;1044.0;1244.0;1144.0;796.0;1520.0;1044.0;1639.0;1539.0;348.0;696.0;1144.0;696.0;348.0 2 57.0693:[C]([C])[C][C];67.0532:C(=[C])([C])[C][C];79.0206:[C][C]C(=[C])[C]=O;87.0441:[C]([C])C(=O)O[C];93.0708:C(=[C])([C])[C]([C])[C][C];95.0827:C(=[C])([C])[C]([C])[C][C];105.0696:C(=[C])([C])[C][C]([C])[C][C];107.0499:[C]1[C]C(=[C][C][C]1)[C]=O;121.1006:[C][C][C](C(=[C])[C])[C][C][C];123.0805:[C]1[C][C]=[C][C][C]1[C]([C])[O];123.1158:[C][C][C](C(=[C])[C])[C][C][C];133.101:[C]1[C][C]=[C][C]([C]C(=[C])[C])[C]1;134.1053:[C]1[C][C]=[C][C]([C]C(=[C])[C])[C]1;149.0952:[C]1[C][C]([C]=[C])[C][C]([C])C1([C])[O];150.0994:[C]1[C][C]([C]=[C])[C][C]([C])C1([C])[O];151.1119:[C]1[C][C](C(=[C])[C])[C][C]C1([C])[O];173.1294:[C]([C])[C]1[C]([C])[C]([C][C][C]1[C])C(=[C])[C];177.125:[C]1[C][C](C(=[C])[C])[C]([C]=[C])[C]C1([C])[O];183.1382:[C]1[C]C(=[C][C][C]1C([C])([C])[O])[C]O[C];203.1418:[C]1[C]C(=[C][C]([C]([C][C])C(=[C])[C])[C]1)[C]O[C];205.1581:[C]1[C][C]=[C][C]2[C]([C][C]C([C])([C]12)[O])C(=[C])[C];209.1179:[C]1[C]C(=[C][C]2[C][C][C][C]([C]12)[O])C(=O)O[C];220.1093:[C]1[C][C]([C]=[C])[C]([C]=[C]C(=O)O[C])[C]C1([C])[O];235.1309:[C]1[C]C(=[C][C]2[C]([C][C][C]([C]12)[O])[C]=[C])C(=O)O[C];249.1485:[C]1[C]C(=[C][C]2[C]([C][C]C([C])([C]12)[O])[C]=[C])C(=O)O[C] 264.172544628 CNP0164954 C16H24O3 57.0693:[C4H6+2H]+H+;67.0532:[C5H8-H]+;79.0206:[C5H4O-H]+;87.0441:[C4H5O2+H]+H+;93.0708:[C7H10-H]+;95.0827:[C7H10]+H+;105.0696:[C8H11-2H]+;107.0499:[C7H6O]+H+;121.1006:[C9H14-H]+;123.0805:[C8H11O]+;123.1158:[C9H14]+H+;133.101:[C10H13]+;134.1053:[C10H13]+H+;149.0952:[C10H15O-2H]+;150.0994:[C10H15O-H]+;151.1119:[C10H16O-H]+;173.1294:[C13H19-2H]+;177.125:[C12H17O]+;183.1382:[C11H16O2+2H]+H+;203.1418:[C14H20O-H]+;205.1581:[C14H21O]+;209.1179:[C12H16O3]+H+;220.1093:[C13H17O3-H]+;235.1309:[C14H18O3]+H+;249.1485:[C15H21O3]+ UHFFFAOYSA FGBAXPIEQLUJJH 918.4419565664322 57.0693_749.2;67.0532_220.6;79.0206_183.1;87.0441_233.1;93.0708_195.6;95.0827_216.5;105.0696_582.8;107.0499_179.0;121.1006_328.8;123.0805_237.3;123.1158_212.3;133.101_499.5;134.1053_166.5;149.0952_457.9;150.0994_183.1;151.1119_541.1;173.1294_179.0;177.125_187.3;183.1382_499.5;203.1418_170.7;205.1581_362.1;209.1179_999.0;220.1093_353.8;235.1309_874.1;249.1485_387.1 25 43 891 891_CNP0164954 0.8927868361356703 0.8118569213578638 InChI=1S/C16H24O3/c1-10-7-14(19-4)8-13-6-5-12(9-16(10,13)3)11(2)15(17)18/h8,10,12,14H,2,5-7,9H2,1,3-4H3,(H,17,18) 1144.0;1044.0;1156.0;1508.0;1408.0;1308.0;1156.0;1156.0;1508.0;1056.0;1044.0;1256.0;1044.0;1056.0;1244.0;1144.0;796.0;1144.0;796.0;1144.0;696.0;696.0;1044.0;1144.0;696.0;348.0 2 57.0693:[C][C][C][C];67.0532:[C](=[C])[C]([C])[C];79.0206:C(=[C])([C][C])[C]=O;87.0441:[C]([C])[C]C(=O)[O];93.0708:[C]1[C][C][C][C]([C])[C]1;95.0827:[C]1[C][C][C][C]([C])[C]1;105.0696:[C]1([C])[C][C][C]=[C][C]1[C];107.0499:[C][C][C]([C])C(=[C])[C]=O;117.0683:[C]1[C][C]([C][C]([C])[C]1)[C]=[C];121.1006:[C]1([C])[C][C][C]=C([C])[C]1[C];123.0805:[C]1[C][C]([C]=[C][C]1[C])O[C];123.1158:[C]1([C])[C][C][C]=C([C])[C]1[C];133.101:[C]1[C][C]([C][C]([C])C1=[C])[C]=[C];134.1053:[C]1([C])[C][C][C]=C([C])C1([C])[C];149.0952:[C]([C])C1=[C][C]([C][C][C]1[C])O[C];150.0994:[C]([C])C1=[C][C]([C][C][C]1[C])O[C];151.1119:[C]1([C])[C][C]([C]=C([C])[C]1[C])O[C];173.1294:[C]1[C][C]([C]C([C])([C]([C])[C])C1=[C])[C]=[C];177.125:[C]1[C][C][C]C2([C])[C][C][C]([C]=C12)O[C];183.1382:[C][C][C]([C][C]([C])[C][C])C(=[C])C(=O)[O];203.1418:[C]1[C][C]([C]C2([C])[C][C][C]([C]=C12)O[C])[C]=[C];205.1581:[C]1[C][C]([C][C]2[C]([C])[C][C]([C]=C12)O[C])[C]=[C];209.1179:[C]([C][C]([C])C(=[C])C(=O)[O])[C]=[C][C]([C])O[C];220.1093:[C]1[C][C]([C]=[C]C1([C])[C][C]C(=[C])C(=O)[O])O[C];235.1309:[C]1[C][C]([C][C]2[C][C][C]([C]=C12)O[C])C(=[C])C(=O)[O];249.1485:[C]1[C][C]([C]C2([C])[C][C][C]([C]=C12)O[C])C(=[C])C(=O)[O] 264.172544628 CNP0419111 C16H24O3 57.0693:[C4H7+H]+H+;67.0532:[C5H6]+H+;79.0206:[C5H4O-H]+;87.0441:[C4H4O2+2H]+H+;93.0708:[C7H10-H]+;95.0827:[C7H10]+H+;105.0696:[C8H10-H]+;107.0499:[C7H8O-H]+;117.0683:[C9H11-2H]+;121.1006:[C9H12]+H+;123.0805:[C8H11O]+;123.1158:[C9H12+2H]+H+;133.101:[C10H12]+H+;134.1053:[C10H14]+;149.0952:[C10H15O-2H]+;150.0994:[C10H15O-H]+;151.1119:[C10H16O-H]+;173.1294:[C13H18-H]+;177.125:[C12H18O-H]+;183.1382:[C11H17O2+H]+H+;203.1418:[C14H19O]+;205.1581:[C14H20O]+H+;209.1179:[C12H17O3]+;220.1093:[C13H17O3-H]+;235.1309:[C14H18O3]+H+;249.1485:[C15H21O3]+ UHFFFAOYSA KQKVTGHCQMILPT 916.25970655227 57.0693_749.2;67.0532_220.6;79.0206_183.1;87.0441_233.1;93.0708_195.6;95.0827_216.5;105.0696_582.8;107.0499_179.0;117.0683_199.8;121.1006_328.8;123.0805_237.3;123.1158_212.3;133.101_499.5;134.1053_166.5;149.0952_457.9;150.0994_183.1;151.1119_541.1;173.1294_179.0;177.125_187.3;183.1382_499.5;203.1418_170.7;205.1581_362.1;209.1179_999.0;220.1093_353.8;235.1309_874.1;249.1485_387.1 26 43 891 891_CNP0419111 0.8811469678470509 0.8112943412669107 InChI=1S/C16H24O3/c1-10(15(17)18)12-5-7-16(3)8-6-14(19-4)11(2)13(16)9-12/h12,14H,1,5-9H2,2-4H3,(H,17,18) 1144.0;1044.0;1156.0;1508.0;1408.0;1308.0;1156.0;1156.0;1508.0;1044.0;1044.0;1144.0;1156.0;1056.0;1244.0;1144.0;796.0;1144.0;796.0;1144.0;696.0;696.0;1044.0;1144.0;696.0;348.0 2 57.0693:[C][C][C][C];67.0532:[C](=[C])[C]([C])[C];79.0206:C(=[C])([C][C])[C]=O;87.0441:[C]([C])[C]C(=O)[O];93.0708:[C]1[C][C][C][C][C]1[C];95.0827:[C]1[C][C][C][C][C]1[C];105.0696:[C]1[C][C]C([C])=[C][C]1[C];107.0499:[C][C][C]([C])C(=[C])[C]=O;117.0683:[C]1[C][C]([C][C][C]1[C])[C]=[C];121.1006:[C]1[C][C][C]C(=[C][C])[C]1[C];123.0805:[C]1[C][C]([C]=[C][C]1[C])O[C];123.1158:[C]1[C][C][C]C(=[C][C])[C]1[C];133.101:[C]1[C][C]C([C])=C([C])C1([C])[C];134.1053:[C]1[C][C]C([C])=C([C])C1([C])[C];149.0952:[C]([C])C1([C])[C][C][C]([C]=[C]1)O[C];150.0994:[C]([C])C1([C])[C][C][C]([C]=[C]1)O[C];151.1119:[C]1[C][C](C([C])=[C]C1([C])[C])O[C];173.1294:[C]1[C][C]([C]C(=[C][C])C1([C])[C][C])[C]=[C];177.125:[C]1[C][C][C]C2=[C][C]([C][C]C12[C])O[C];183.1382:[C]([C][C]([C])C(=[C])C(=O)[O])[C]([C])[C][C];203.1418:[C]1[C][C]([C]C2=[C][C]([C][C]C12[C])O[C])[C]=[C];205.1581:[C]1[C][C]([C]C2=C([C])[C]([C][C][C]12)O[C])[C]=[C];209.1179:C(=[C])([C]([C])[C][C]=C([C])[C]([C])O[C])C(=O)[O];220.1093:[C]1[C][C]([C]=C([C][C]C(=[C])C(=O)[O])[C]1[C])O[C];235.1309:[C]1[C][C]([C]C2=[C][C]([C][C][C]12)O[C])C(=[C])C(=O)[O];249.1485:[C]1[C][C]([C]C2=[C][C]([C][C]C12[C])O[C])C(=[C])C(=O)[O] 264.172544628 CNP0116719 C16H24O3 57.0693:[C4H7+H]+H+;67.0532:[C5H6]+H+;79.0206:[C5H4O-H]+;87.0441:[C4H4O2+2H]+H+;93.0708:[C7H10-H]+;95.0827:[C7H10]+H+;105.0696:[C8H10-H]+;107.0499:[C7H8O-H]+;117.0683:[C9H11-2H]+;121.1006:[C9H13]+;123.0805:[C8H11O]+;123.1158:[C9H13+H]+H+;133.101:[C10H14-H]+;134.1053:[C10H14]+;149.0952:[C10H15O-2H]+;150.0994:[C10H15O-H]+;151.1119:[C10H16O-H]+;173.1294:[C13H18-H]+;177.125:[C12H18O-H]+;183.1382:[C11H17O2+H]+H+;203.1418:[C14H19O]+;205.1581:[C14H20O]+H+;209.1179:[C12H17O3]+;220.1093:[C13H17O3-H]+;235.1309:[C14H18O3]+H+;249.1485:[C15H21O3]+ UHFFFAOYSA LUENTXRJJZAOQE 915.6247800578494 57.0693_749.2;67.0532_220.6;79.0206_183.1;87.0441_233.1;93.0708_195.6;95.0827_216.5;105.0696_582.8;107.0499_179.0;117.0683_199.8;121.1006_328.8;123.0805_237.3;123.1158_212.3;133.101_499.5;134.1053_166.5;149.0952_457.9;150.0994_183.1;151.1119_541.1;173.1294_179.0;177.125_187.3;183.1382_499.5;203.1418_170.7;205.1581_362.1;209.1179_999.0;220.1093_353.8;235.1309_874.1;249.1485_387.1 26 43 891 891_CNP0116719 0.8878392833262808 0.8099333563102235 InChI=1S/C16H24O3/c1-10(2)11-8-13-12(15(18)19-4)6-5-7-16(13,3)14(17)9-11/h11,14,17H,1,5-9H2,2-4H3 1492.0;796.0;1156.0;348.0;1520.0;1060.0;696.0;1244.0;1044.0;1144.0;1144.0;696.0;348.0;1244.0;1044.0;1320.0;1320.0;1244.0;1060.0;960.0;1492.0;1244.0;1044.0;1639.0 2 57.0693:[C]([C])[C][C];67.0532:C(=[C])([C])[C][C];79.0206:[C]([C][C])[C][C]=O;87.0441:[C]([C])C(=O)O[C];91.0542:[C]1[C][C][C]([C])[C]=[C]1;93.0708:[C]1[C][C][C]([C])[C]=[C]1;95.0827:[C]1[C][C][C]([C])[C]=[C]1;105.0696:[C]1[C][C][C]([C])C([C])=[C]1;123.0805:[C]1[C][C]C([C])([C]=[C]1)[C][O];133.101:C(=[C])([C])[C]1[C][C][C]([C])[C][C]1;134.1053:C(=[C])([C])[C]1[C][C][C]([C])[C][C]1;149.0952:[C]1[C][C]C([C])(C([C])=[C]1)[C]([C])[O];150.0994:C(=[C])([C])[C]1[C][C][C]([C])[C]([C]1)[O];151.1119:C(=[C])([C])[C]1[C][C][C]([C])[C]([C]1)[O];153.053:[C](=[C]C(=O)O[C])C([C])([C])[C][O];173.1294:[C]1[C][C][C]([C])C([C][C]([C])C(=[C])[C])=[C]1;177.125:C(=[C])([C])[C]1[C]C(=[C][C])[C]([C])[C]([C]1)[O];183.1382:[C]1[C][C]C([C])(C([C])=C1[C]O[C])[C][O];203.1418:[C]1[C][C][C]([C])C([C][C]([C])C(=[C])[C])=C1[C]=O;205.1581:[C]1[C][C]C2([C])C([C][C]([C][C]2[O])C(=[C])[C])=[C]1;209.1179:[C]1[C][C][C]2C([C][C][C][C]2[O])=C1C(=O)O[C];220.1093:[C](=[C])[C]1[C]C(=C([C])C(=O)O[C])[C]([C])[C]([C]1)[O];235.1309:[C]1[C][C][C]2C([C][C]([C][C]2[O])[C]=[C])=C1C(=O)O[C];249.1485:[C]1[C][C]C2([C])C([C][C]([C][C]2[O])[C]=[C])=C1C(=O)O[C] 264.172544628 CNP0102909 C16H24O3 57.0693:[C4H7+H]+H+;67.0532:[C5H8-H]+;79.0206:[C5H5O-2H]+;87.0441:[C4H5O2+H]+H+;91.0542:[C7H9-2H]+;93.0708:[C7H9]+;95.0827:[C7H9+H]+H+;105.0696:[C8H11-2H]+;123.0805:[C8H11O]+;133.101:[C10H13]+;134.1053:[C10H13]+H+;149.0952:[C10H15O-2H]+;150.0994:[C10H15O-H]+;151.1119:[C10H15O]+;153.053:[C8H10O3-H]+;173.1294:[C13H19-2H]+;177.125:[C12H17O]+;183.1382:[C11H16O2+2H]+H+;203.1418:[C14H17O+H]+H+;205.1581:[C14H21O]+;209.1179:[C12H16O3]+H+;220.1093:[C13H17O3-H]+;235.1309:[C14H18O3]+H+;249.1485:[C15H21O3]+ UHFFFAOYSA RIIQKSOAGNZANU 914.0887758134678 57.0693_749.2;67.0532_220.6;79.0206_183.1;87.0441_233.1;91.0542_303.9;93.0708_195.6;95.0827_216.5;105.0696_582.8;123.0805_237.3;133.101_499.5;134.1053_166.5;149.0952_457.9;150.0994_183.1;151.1119_541.1;153.053_299.7;173.1294_179.0;177.125_187.3;183.1382_499.5;203.1418_170.7;205.1581_362.1;209.1179_999.0;220.1093_353.8;235.1309_874.1;249.1485_387.1 24 43 891 891_CNP0102909 0.8848597128634372 0.8059604183165264 InChI=1S/C16H24O3/c1-10(2)7-13-8-11(3)14-6-5-12(16(17)18-4)9-15(14)19-13/h8-11,14-15H,5-7H2,1-4H3 348.0;1056.0;348.0;1156.0;1060.0;448.0;1256.0;448.0;1056.0;696.0;348.0;1256.0;1068.0;1320.0;1044.0;1404.0;1616.0;696.0;796.0;796.0;808.0;1044.0 2 57.0693:[C]([C])([C])[C];67.0532:[C]([C])[C][C]=[C];79.0206:[C][C]C(=[C])[C]=O;87.0441:[C]([C])C(=O)O[C];93.0708:[C]([C])[C][C]=[C][C][C];95.0827:[C]([C])[C][C]=[C][C][C];105.0696:[C]1[C][C]=[C][C][C]1[C][C];107.0499:[C]1[C]C(=[C][C][C]1)[C]=O;121.1006:[C]1[C][C]=[C][C][C]1[C]([C])[C];123.0805:[C]1([C])[C]=C([C])O[C][C]1[C];123.1158:[C]([C])([C])[C][C]=[C][C]([C])[C];134.1053:[C]([C])([C])[C][C]=[C][C]([C])[C][C];149.0952:[C]1[C][C]=[C][C]2[C]1[C]([C])[C]=[C]O2;150.0994:[C]1[C][C]=[C][C]2[C]1[C]([C])[C]=[C]O2;151.1119:[C]([C])([C])[C]C1=[C][C]([C])[C][C]O1;153.053:[C]1[C]C(=[C][C]([C]1)[O])C(=O)O[C];177.125:[C]1[C][C]=[C][C]([C]1)OC([C][C]([C])[C])=[C];205.1581:[C]1[C][C]=[C][C]2[C]1[C]([C])[C]=C([C][C]([C])[C])O2;209.1179:[C]1[C]C(=[C][C]2[C]1[C]([C])[C]=[C]O2)C(=O)O[C];220.1093:[C]1[C]C(=[C][C]2[C]1[C]([C])[C]=C([C])O2)C(=O)O[C];235.1309:[C]1[C]C(=[C][C]2[C]1[C]([C])[C]=C([C][C])O2)C(=O)O[C];249.1485:[C]1[C]C(=[C][C]2[C]1[C]([C])[C]=C([C][C][C])O2)C(=O)O[C] 264.172544628 CNP0281571 C16H24O3 57.0693:[C4H9]+;67.0532:[C5H7]+;79.0206:[C5H4O-H]+;87.0441:[C4H5O2+H]+H+;93.0708:[C7H11-2H]+;95.0827:[C7H11]+;105.0696:[C8H11-2H]+;107.0499:[C7H6O]+H+;121.1006:[C9H12]+H+;123.0805:[C8H11O]+;123.1158:[C9H15]+;134.1053:[C10H16-2H]+;149.0952:[C10H12O]+H+;150.0994:[C10H12O+H]+H+;151.1119:[C10H16O-H]+;153.053:[C8H10O3-H]+;177.125:[C12H17O]+;205.1581:[C14H21O]+;209.1179:[C12H15O3+H]+H+;220.1093:[C13H17O3-H]+;235.1309:[C14H18O3]+H+;249.1485:[C15H21O3]+ UHFFFAOYSA ZJGMUVOCFLKRTL 909.6049278539448 57.0693_749.2;67.0532_220.6;79.0206_183.1;87.0441_233.1;93.0708_195.6;95.0827_216.5;105.0696_582.8;107.0499_179.0;121.1006_328.8;123.0805_237.3;123.1158_212.3;134.1053_166.5;149.0952_457.9;150.0994_183.1;151.1119_541.1;153.053_299.7;177.125_187.3;205.1581_362.1;209.1179_999.0;220.1093_353.8;235.1309_874.1;249.1485_387.1 22 43 891 891_CNP0281571 0.8298564111384141 0.8059008726642994 InChI=1S/C16H24O3/c1-11-5-4-7-16(2)8-6-12(9-14(11)16)13(10-17)15(18)19-3/h14,17H,1,4-10H2,2-3H3 1492.0;796.0;908.0;348.0;1172.0;796.0;1244.0;1044.0;1144.0;1044.0;708.0;348.0;1244.0;796.0;696.0;1244.0;1144.0;1244.0;1144.0;1044.0;796.0;1044.0;1639.0 2 57.0693:[C]([C])([C])[C];67.0532:[C]([C][C])[C]=[C];87.0441:[C]([C])C(=O)O[C];91.0542:[C]1[C][C][C][C]C1=[C];93.0708:[C]1[C][C][C][C]C1=[C];95.0827:[C]([C][C][C][C])[C]=[C];105.0696:[C]1[C][C][C]([C])[C]C1=[C];121.1006:[C]1[C][C]C([C])([C])[C]C1=[C];123.1158:[C]1[C][C]C([C])([C])[C]C1=[C];133.101:[C]1[C][C][C]([C][C])[C]([C])C1=[C];134.1053:[C]1[C][C][C]([C][C])[C]([C])C1=[C];149.0952:[C]1[C]C([C][C]C1([C])[C])=[C][C][O];150.0994:[C]1[C]C([C][C]C1([C])[C])=[C][C][O];151.1119:[C]1[C]C([C][C]C1([C])[C])=[C][C][O];173.1294:[C]1[C][C]C2([C])[C][C]C([C][C]2C1=[C])=[C];177.125:[C]1[C]C([C][C](C(=[C])[C])[C]1[C])=[C][C][O];183.1382:[C]1[C]C([C][C][C]1[C])=C([C][O])[C]O[C];203.1418:[C]1[C][C]C2([C])[C][C]C([C][C]2C1=[C])=[C][C]=O;205.1581:[C]1[C][C]C2([C])[C][C]C([C][C]2C1=[C])=[C][C][O];209.1179:[C]1[C]C([C][C]C1([C])[C])=C([C][O])C(=O)O[C];220.1093:[C]1[C]C([C][C](C(=[C])[C])[C]1)=C([C][O])C(=O)O[C];235.1309:[C]1[C][C][C]2[C][C]C([C][C]2C1=[C])=C([C][O])C(=O)[O];249.1485:[C]1[C][C][C]2[C][C]C([C][C]2C1=[C])=C([C][O])C(=O)O[C] 264.172544628 CNP0347866 C16H24O3 57.0693:[C4H7+H]+H+;67.0532:[C5H8-H]+;87.0441:[C4H4O2+2H]+H+;91.0542:[C7H9-2H]+;93.0708:[C7H9]+;95.0827:[C7H11]+;105.0696:[C8H11-2H]+;121.1006:[C9H14-H]+;123.1158:[C9H14]+H+;133.101:[C10H15-2H]+;134.1053:[C10H15-H]+;149.0952:[C10H15O-2H]+;150.0994:[C10H15O-H]+;151.1119:[C10H15O]+;173.1294:[C13H18-H]+;177.125:[C12H17O]+;183.1382:[C11H16O2+2H]+H+;203.1418:[C14H16O+2H]+H+;205.1581:[C14H21O]+;209.1179:[C12H18O3-H]+;220.1093:[C13H17O3-H]+;235.1309:[C14H18O3]+H+;249.1485:[C15H21O3]+ UHFFFAOYSA PMMWVYKBDULGDG 909.5377247786236 57.0693_749.2;67.0532_220.6;87.0441_233.1;91.0542_303.9;93.0708_195.6;95.0827_216.5;105.0696_582.8;121.1006_328.8;123.1158_212.3;133.101_499.5;134.1053_166.5;149.0952_457.9;150.0994_183.1;151.1119_541.1;173.1294_179.0;177.125_187.3;183.1382_499.5;203.1418_170.7;205.1581_362.1;209.1179_999.0;220.1093_353.8;235.1309_874.1;249.1485_387.1 23 43 891 891_CNP0347866 0.8491789925160236 0.8053041999859207 InChI=1S/C16H24O3/c1-11(2)5-6-12-13(9-10-16(3,4)19)15(18)8-7-14(12)17/h5,9-10,15,18-19H,6-8H2,1-4H3 448.0;708.0;1156.0;1772.0;1056.0;696.0;348.0;1244.0;1044.0;1144.0;1144.0;696.0;348.0;1408.0;1244.0;1244.0;1144.0;960.0;1803.0;1044.0;1044.0;1044.0;796.0;1144.0 2 57.0693:C([C])([C])=[C];67.0532:[C](=[C])[C]([C])[C];79.0206:[C]([C])[C]C([C])=O;87.0441:[C]([C][C]=O)[C][O];91.0542:[C]([C]=C([C])[C])[C]=[C];93.0708:[C]([C]=C([C])[C])[C]=[C];95.0827:[C]([C]=C([C])[C])[C]=[C];105.0696:[C]([C]=C([C])[C])[C]=[C][C];107.0499:[C](=[C][C]=[C])C([C])([C])[O];117.0683:[C]([C]=C([C])[C])[C]=[C][C]=[C];121.1006:[C]([C]=C([C])[C])[C]=[C][C]=[C];123.0805:[C]([C]=C([C])[C])[C]C([C])=O;123.1158:[C]([C]=C([C])[C])[C][C][C][C];149.0952:[C]([C]=C([C])[C])C(=[C])C([C][C])=O;150.0994:[C]([C]=C([C])[C])C(=[C])C([C][C])=O;151.1119:[C]([C]=C([C])[C])[C]=[C][C]([C][C])[O];177.125:[C]([C]=C([C])[C])[C]=[C][C]=[C]C([C])([C])[O];183.1382:[C]([C])[C](C([C]=[C]C([C])([C])[O])=[C][C])[O];203.1418:[C]([C]=C([C])[C])[C]=C([C]=[C]C([C])([C])[O])[C][C];205.1581:[C]([C]=C([C])[C])[C]=C([C]=[C]C([C])([C])[O])[C][C];209.1179:[C]1[C]C(C([C])=C([C]=[C]C([C])([C])[O])[C]1[O])=O;220.1093:[C]([C]=[C][C])C(=C([C]=[C]C([C])([C])[O])[C][O])[C]=O;235.1309:[C]([C]=[C])C1=C([C]=[C]C([C])([C])[O])[C]([C][C]C1=O)[O];249.1485:[C]([C]=[C][C])C1=C([C]=[C]C([C])([C])[O])[C]([C][C]C1=O)[O] 264.172544628 CNP0174487 C16H24O3 57.0693:[C4H7+H]+H+;67.0532:[C5H7]+;79.0206:[C5H5O-2H]+;87.0441:[C4H6O2]+H+;91.0542:[C7H9-2H]+;93.0708:[C7H9]+;95.0827:[C7H9+H]+H+;105.0696:[C8H10-H]+;107.0499:[C7H9O-2H]+;117.0683:[C9H11-2H]+;121.1006:[C9H11+H]+H+;123.0805:[C8H11O]+;123.1158:[C9H13+H]+H+;149.0952:[C10H13O]+;150.0994:[C10H13O]+H+;151.1119:[C10H15O]+;177.125:[C12H18O-H]+;183.1382:[C11H17O2+H]+H+;203.1418:[C14H20O-H]+;205.1581:[C14H20O]+H+;209.1179:[C12H17O3]+;220.1093:[C13H17O3-H]+;235.1309:[C14H18O3]+H+;249.1485:[C15H21O3]+ UHFFFAOYSA RTSLFDJEKOAUBR 908.8643214746464 57.0693_749.2;67.0532_220.6;79.0206_183.1;87.0441_233.1;91.0542_303.9;93.0708_195.6;95.0827_216.5;105.0696_582.8;107.0499_179.0;117.0683_199.8;121.1006_328.8;123.0805_237.3;123.1158_212.3;149.0952_457.9;150.0994_183.1;151.1119_541.1;177.125_187.3;183.1382_499.5;203.1418_170.7;205.1581_362.1;209.1179_999.0;220.1093_353.8;235.1309_874.1;249.1485_387.1 24 43 891 891_CNP0174487 0.8797694513946365 0.8051994632192289 InChI=1S/C16H24O3/c1-9(2)5-11(17)8-16-12-7-13(16)14(6-10(12)3)19-15(16)18-4/h6,9,12-15H,5,7-8H2,1-4H3 348.0;808.0;1044.0;708.0;1392.0;448.0;1668.0;448.0;1768.0;696.0;348.0;1056.0;1256.0;1156.0;1156.0;808.0;908.0;1168.0;1768.0;1492.0;1404.0 2 57.0693:[C]([C])([C])[C];67.0532:C([C])(=[C])[C][C];87.0441:[C]([C])O[C]O[C];93.0708:[C]([C])[C][C][C][C][C];95.0827:[C]([C])[C][C][C][C][C];105.0696:C1([C])=[C][C][C]2[C][C]1[C]2;117.0683:C1([C])=[C][C][C]2[C][C]1[C]2[C];121.1006:C1([C])=[C][C][C]2[C][C]1[C]2[C];123.0805:C1([C])=[C][C]([C]2[C][C]1[C]2)[O];149.0952:C1([C])=[C][C]2[C]3[C][C]1C3([C])[C]O2;150.0994:C1([C])=[C][C]2[C]3[C][C]1C3([C])[C]O2;151.1119:C1([C])=[C][C][C]2[C][C]1[C]2[C]O[C];173.1294:[C]([C])([C])[C]C([C][C][C](O[C])[O])=O;177.125:[C]([C])([C])[C]C([C][C][C]([C])C([C])=[C])=O;183.1382:[C]([C])([C])[C]C([C][C]([C][C])[C]O[C])=O;203.1418:[C]([C])([C])[C]C([C][C]1[C]2[C][C]1[C][C]=C2[C])=O;205.1581:[C]([C])([C])[C]C([C][C]1[C]2[C][C]1[C][C]=C2[C])=O;209.1179:C1([C])=[C][C]2[C]3[C][C]1C3([C][C]=O)[C](O[C])O2;220.1093:C1([C])=[C][C]2[C]3[C][C]1C3([C]C([C])=O)[C](O[C])O2;235.1309:[C][C]C([C]C12[C]3[C][C]2[C]([C]=C3[C])O[C]1O[C])=O;249.1485:[C]([C])[C]C([C]C12[C]3[C][C]2[C]([C]=C3[C])O[C]1O[C])=O 264.172544628 CNP0299380 C16H24O3 57.0693:[C4H9]+;67.0532:[C5H7]+;87.0441:[C4H6O2]+H+;93.0708:[C7H9]+;95.0827:[C7H9+H]+H+;105.0696:[C8H9]+;117.0683:[C9H11-2H]+;121.1006:[C9H11+H]+H+;123.0805:[C8H9O+H]+H+;149.0952:[C10H11O+H]+H+;150.0994:[C10H11O+2H]+H+;151.1119:[C10H13O+H]+H+;173.1294:[C9H15O3+H]+H+;177.125:[C12H18O-H]+;183.1382:[C11H18O2]+H+;203.1418:[C14H20O-H]+;205.1581:[C14H20O]+H+;209.1179:[C12H15O3+H]+H+;220.1093:[C13H17O3-H]+;235.1309:[C14H18O3]+H+;249.1485:[C15H21O3]+ UHFFFAOYSA MCUOTNFFHWLCLN 908.746115819697 57.0693_749.2;67.0532_220.6;87.0441_233.1;93.0708_195.6;95.0827_216.5;105.0696_582.8;117.0683_199.8;121.1006_328.8;123.0805_237.3;149.0952_457.9;150.0994_183.1;151.1119_541.1;173.1294_179.0;177.125_187.3;183.1382_499.5;203.1418_170.7;205.1581_362.1;209.1179_999.0;220.1093_353.8;235.1309_874.1;249.1485_387.1 21 43 891 891_CNP0299380 0.819401850769134 0.8025483360460632 InChI=1S/C16H24O3/c1-11-5-4-6-12(2)9-15-13(8-7-11)14(10-18-3)16(17)19-15/h5,9,13-15H,4,6-8,10H2,1-3H3 1060.0;796.0;708.0;1244.0;1044.0;796.0;1244.0;796.0;1504.0;696.0;1504.0;1404.0;1504.0;1404.0;1404.0;1044.0;1256.0;808.0;1404.0;1068.0;1056.0;796.0;1144.0;696.0;348.0 2 57.0693:[C]([C])[C][C];67.0532:[C][C]C([C])=[C];87.0441:[C]([C]O[C])[C]=O;91.0542:[C]([C][C]C([C])=[C])=[C];93.0708:[C]([C][C]C([C])=[C])=[C];95.0827:[C]([C][C])=C([C])[C][C];105.0696:[C]([C][C]C([C])=[C])=[C][C];121.1006:[C]([C][C]C([C])=[C])=C([C])[C];123.0805:[C]([C])C([C])=[C][C]([C][C])[O];123.1158:[C]([C][C]C([C])=[C])=C([C])[C];133.101:[C]([C]C([C])=[C])[C][C][C]=[C][C];134.1053:[C]([C]C([C])=[C])[C][C][C]=[C][C];149.0952:[C]([C]C([C])=[C])[C][C]([C]=[C][C])[O];150.0994:[C]([C]C([C])=[C])[C][C]([C]=[C][C])[O];151.1119:[C]([C]C([C])=[C])[C][C]([C]=[C][C])[O];153.053:[C]=[C][C]1[C][C]([C]O[C])C(=O)O1;173.1294:[C]=1[C][C]C([C])=[C][C][C]([C][C]C1[C])[C];177.125:[C]=1[C][C]C([C])=[C][C]([C][C][C]C1[C])[O];183.1382:[C]([C])C([C])=[C][C]([C]([C])[C][C]O[C])[O];203.1418:[C]=1[C][C]C([C])=[C][C][C]([C][C]C1[C])[C][C]=O;205.1581:[C]=1[C][C]C([C])=[C][C][C]([C][C][C]1)[C][C]O[C];209.1179:[C]([C])C([C])=[C][C]1[C]([C])[C]([C]O[C])C(=O)O1;220.1093:[C]([C][C]C([C])=[C][C]1[C][C]([C]O[C])C(=O)O1)=[C];235.1309:[C]=1[C][C][C]=[C][C]2[C]([C][C][C]1)[C]([C]O[C])C(=O)O2;249.1485:[C]=1[C][C]C([C])=[C][C]2[C]([C][C][C]1)[C]([C]O[C])C(=O)O2 264.172544628 CNP0299018 C16H24O3 57.0693:[C4H7+H]+H+;67.0532:[C5H8-H]+;87.0441:[C4H6O2]+H+;91.0542:[C7H9-2H]+;93.0708:[C7H9]+;95.0827:[C7H12-H]+;105.0696:[C8H11-2H]+;121.1006:[C9H14-H]+;123.0805:[C8H12O-H]+;123.1158:[C9H14]+H+;133.101:[C10H14-H]+;134.1053:[C10H14]+;149.0952:[C10H14O-H]+;150.0994:[C10H14O]+;151.1119:[C10H14O]+H+;153.053:[C8H9O3]+;173.1294:[C13H19-2H]+;177.125:[C12H18O-H]+;183.1382:[C11H18O2]+H+;203.1418:[C14H19O]+;205.1581:[C14H21O]+;209.1179:[C12H18O3-H]+;220.1093:[C13H17O3-H]+;235.1309:[C14H18O3]+H+;249.1485:[C15H21O3]+ UHFFFAOYSA KYCSEGOZBNEMHU 905.7540602717136 57.0693_749.2;67.0532_220.6;87.0441_233.1;91.0542_303.9;93.0708_195.6;95.0827_216.5;105.0696_582.8;121.1006_328.8;123.0805_237.3;123.1158_212.3;133.101_499.5;134.1053_166.5;149.0952_457.9;150.0994_183.1;151.1119_541.1;153.053_299.7;173.1294_179.0;177.125_187.3;183.1382_499.5;203.1418_170.7;205.1581_362.1;209.1179_999.0;220.1093_353.8;235.1309_874.1;249.1485_387.1 25 43 891 891_CNP0299018 0.8202473578345596 0.8023903275784037 InChI=1S/C16H24O3/c1-9-7-12(17)8-11-5-6-13-14(16(9,11)3)10(2)15(18-4)19-13/h8-10,13-15H,5-7H2,1-4H3 1639.0;1404.0;1592.0;808.0;1856.0;1492.0;1539.0;1044.0;1439.0;696.0;1392.0;1504.0;1404.0;796.0;696.0;696.0;1492.0;708.0;1044.0;808.0;708.0;1144.0;1144.0;696.0;348.0 2 57.0693:[C]([C])[C][C];67.0532:[C]([C][C]=[C])[C];79.0206:[C][C][C]=[C][C]=O;87.0441:[C]([C])[C](O[C])[O];93.0708:[C][C][C][C]([C])[C][C];95.0827:[C]([C])[C]([C])[C][C][C];105.0696:[C]1([C])[C][C][C]=[C][C]1[C];107.0499:[C]1[C]C([C]=[C][C]1[C])=O;121.1006:[C]1([C])[C][C][C]=C([C])[C]1[C];123.0805:[C]1([C])[C]C([C]=[C][C]1[C])=O;123.1158:[C][C]C(=[C])[C]([C])[C]([C])[C];133.101:[C]1[C]C(=[C])C([C])([C][C])[C][C]1;134.1053:[C]1[C]C(=[C])C([C])([C][C])[C][C]1;149.0952:[C][C]C1=[C]C([C][C]([C])[C]1[C])=O;150.0994:[C][C]C1=[C]C([C][C]([C])[C]1[C])=O;151.1119:[C][C]C1=[C]C([C][C]([C])[C]1[C])=O;153.053:[C]([C][C]=[C][C]=O)[C]O[C]O[C];177.125:[C]1[C]C2=[C]C([C][C]([C])C2([C])[C][C]1)=O;183.1382:[C]([C])[C]([C])[C]1[C]([C])[C](O[C])O[C]1[C];203.1418:[C]1[C]C2=[C]C([C][C]([C])C2([C])[C]([C][C])[C]1)=O;205.1581:[C]1[C]C2=[C]C([C][C]([C])C2([C])[C]([C][C])[C]1)=O;209.1179:[C]1[C]C(=[C][C]=O)[C]([C])[C]2[C][C](O[C])O[C]12;220.1093:[C]1[C]C([C]=[C]C1([C])[C]2[C]([C])[C](O[C])O[C]2)=O;235.1309:[C]1[C]C2=[C]C([C][C]C2([C])[C]3[C][C](O[C])O[C]13)=O;249.1485:[C]1[C]C2=[C]C([C][C]C2([C])[C]3[C]([C])[C](O[C])O[C]13)=O 264.172544628 CNP0251477 C16H24O3 57.0693:[C4H6+2H]+H+;67.0532:[C5H6]+H+;79.0206:[C5H5O-2H]+;87.0441:[C4H8O2-H]+;93.0708:[C7H11-2H]+;95.0827:[C7H12-H]+;105.0696:[C8H10-H]+;107.0499:[C7H7O]+;121.1006:[C9H12]+H+;123.0805:[C8H10O]+H+;123.1158:[C9H14]+H+;133.101:[C10H14-H]+;134.1053:[C10H14]+;149.0952:[C10H14O-H]+;150.0994:[C10H14O]+;151.1119:[C10H14O]+H+;153.053:[C8H10O3-H]+;177.125:[C12H16O]+H+;183.1382:[C11H19O2]+;203.1418:[C14H20O-H]+;205.1581:[C14H20O]+H+;209.1179:[C12H15O3+H]+H+;220.1093:[C13H17O3-H]+;235.1309:[C14H18O3]+H+;249.1485:[C15H21O3]+ UHFFFAOYSA ZZZNNZMJLVBNDZ 905.5757323072636 57.0693_749.2;67.0532_220.6;79.0206_183.1;87.0441_233.1;93.0708_195.6;95.0827_216.5;105.0696_582.8;107.0499_179.0;121.1006_328.8;123.0805_237.3;123.1158_212.3;133.101_499.5;134.1053_166.5;149.0952_457.9;150.0994_183.1;151.1119_541.1;153.053_299.7;177.125_187.3;183.1382_499.5;203.1418_170.7;205.1581_362.1;209.1179_999.0;220.1093_353.8;235.1309_874.1;249.1485_387.1 25 43 891 891_CNP0251477 0.837471751067227 0.8019506620425149 InChI=1S/C16H24O3/c1-10(2)5-6-11-8-14-12(7-13(11)17)9-15(19-14)16(3,4)18/h5,8,12,14-15,18H,6-7,9H2,1-4H3 448.0;1168.0;1244.0;808.0;1903.0;796.0;696.0;1539.0;1044.0;1439.0;696.0;1639.0;1504.0;1404.0;1044.0;1044.0;1144.0;1244.0;708.0;1144.0;1156.0;1056.0;348.0;696.0;348.0 2 57.0693:C([C])([C])=[C];67.0532:[C]([C])[C]([C])[C];79.0206:C([C])(=[C])C([C])=O;87.0441:C([C])([C])([C][O])[O];91.0542:[C]([C]=C([C])[C])[C][C];93.0708:[C]([C]=C([C])[C])[C]=[C];95.0827:[C]([C]=C([C])[C])[C]=[C];105.0696:[C]([C]=C([C])[C])C(=[C])[C];107.0499:[C]([C]=[C][C])C(=[C])[C]=O;121.1006:[C]([C]=C([C])[C])C(=[C])[C][C];123.0805:[C]([C]=C([C])[C])C(=[C])[C]=O;123.1158:[C]([C]=C([C])[C])C(=[C])[C][C];133.101:[C]([C]=C([C])[C])[C]=[C][C][C][C];134.1053:[C]([C]=C([C])[C])[C]=[C][C][C][C];149.0952:[C]([C]=C([C])[C])C(=[C])C([C][C])=O;150.0994:[C]([C]=C([C])[C])C(=[C])C([C][C])=O;151.1119:[C]([C]=C([C])[C])C(=[C])C([C][C])=O;153.053:[C]1([C][C]=O)[C][C]([C]([C])[O])O[C]1;177.125:[C]([C]=C([C])[C])C1=[C][C][C]([C]C1=O)[C];183.1382:[C]([C])=[C][C]1[C]([C])[C][C](C([C])([C])[O])O1;203.1418:[C]([C]=C([C])[C])[C]=[C][C]1[C][C][C]([C]([C])[C])O1;205.1581:[C]([C]=C([C])[C])[C]=[C][C]1[C][C][C]([C]([C])[C])O1;209.1179:C1([C])=[C][C]2[C]([C]C1=O)[C][C](C([C])([C])[O])O2;235.1309:[C]([C]=[C])C1=[C][C]2[C]([C]C1=O)[C][C](C([C])([C])[O])O2;249.1485:[C]([C]=[C][C])C1=[C][C]2[C]([C]C1=O)[C][C](C([C])([C])[O])O2 264.172544628 CNP0341755 C16H24O3 57.0693:[C4H7+H]+H+;67.0532:[C5H8-H]+;79.0206:[C5H5O-2H]+;87.0441:[C4H8O2-H]+;91.0542:[C7H9-2H]+;93.0708:[C7H10-H]+;95.0827:[C7H10]+H+;105.0696:[C8H10-H]+;107.0499:[C7H7O]+;121.1006:[C9H12]+H+;123.0805:[C8H10O]+H+;123.1158:[C9H12+2H]+H+;133.101:[C10H14-H]+;134.1053:[C10H14]+;149.0952:[C10H13O]+;150.0994:[C10H13O]+H+;151.1119:[C10H13O+H]+H+;153.053:[C8H11O3-2H]+;177.125:[C12H16O]+H+;183.1382:[C11H17O2+H]+H+;203.1418:[C14H20O-H]+;205.1581:[C14H20O]+H+;209.1179:[C12H17O3]+;235.1309:[C14H18O3]+H+;249.1485:[C15H21O3]+ UHFFFAOYSA HNJIEOWISAFAKD 905.0795268746352 57.0693_749.2;67.0532_220.6;79.0206_183.1;87.0441_233.1;91.0542_303.9;93.0708_195.6;95.0827_216.5;105.0696_582.8;107.0499_179.0;121.1006_328.8;123.0805_237.3;123.1158_212.3;133.101_499.5;134.1053_166.5;149.0952_457.9;150.0994_183.1;151.1119_541.1;153.053_299.7;177.125_187.3;183.1382_499.5;203.1418_170.7;205.1581_362.1;209.1179_999.0;235.1309_874.1;249.1485_387.1 25 43 891 891_CNP0341755 0.8444737552405625 0.7997090395309375 InChI=1S/C16H24O3/c1-12(2)7-6-8-13(3)9-10-16(18-5)14(4)11-15(17)19-16/h7,9,11H,6,8,10H2,1-5H3 448.0;796.0;1168.0;1056.0;1320.0;348.0;1160.0;960.0;1508.0;696.0;348.0;796.0;1256.0;348.0;1256.0;1156.0;1056.0;712.0;1532.0;1420.0;1156.0 2 57.0693:C([C])([C])=[C];67.0532:[C]([C])C([C])=[C];87.0441:[C]([C])[C](O[C])[O];93.0708:[C]([C][C][C][C])=[C][C];95.0827:[C]([C][C][C][C])=[C][C];121.1006:[C]([C][C]C([C])=[C][C])=[C][C];123.0805:[C]([C])C([C])=[C][C][C]O[C];123.1158:[C]([C][C]C([C])=[C])=C([C])[C];149.0952:[C]([C]=C([C])[C])[C](C([C])=[C])O[C];150.0994:[C]([C]=C([C])[C])[C](C([C])=[C])O[C];151.1119:[C]([C]=C([C])[C])[C](C([C])=[C])O[C];153.053:[C]([C])C1(C([C])=[C]C(=O)O1)O[C];173.1294:[C]([C][C]C([C])=[C][C][C][C][C])=C([C])[C];177.125:[C][C][C]C([C])=[C][C][C](C([C])=[C])O[C];183.1382:[C]([C])C([C])=[C][C]C(C([C])=[C])(O[C])[O];203.1418:[C]([C][C]C([C])=[C][C][C](C([C])=[C])[O])=C([C])[C];205.1581:[C]([C][C]C([C])=[C][C][C](C([C])=[C])O[C])=[C][C];209.1179:[C]([C])C([C])=[C][C]C1(C([C])=[C]C(=O)O1)O[C];220.1093:[C]([C][C]C([C])=[C][C][C](O[C])OC([C])=O)=[C][C];235.1309:[C]([C][C]C([C])=[C][C]C1(C([C])=[C]C(=O)O1)O[C])=[C];249.1485:[C]([C][C]C([C])=[C][C]C1(C([C])=[C]C(=O)O1)O[C])=[C][C] 264.172544628 CNP0175882 C16H24O3 57.0693:[C4H7+H]+H+;67.0532:[C5H8-H]+;87.0441:[C4H6O2]+H+;93.0708:[C7H11-2H]+;95.0827:[C7H11]+;121.1006:[C9H14-H]+;123.0805:[C8H13O-2H]+;123.1158:[C9H15]+;149.0952:[C10H15O-2H]+;150.0994:[C10H15O-H]+;151.1119:[C10H15O]+;153.053:[C8H10O3-H]+;173.1294:[C13H19-2H]+;177.125:[C12H18O-H]+;183.1382:[C11H17O2+H]+H+;203.1418:[C14H20O-H]+;205.1581:[C14H21O]+;209.1179:[C12H17O3]+;220.1093:[C13H18O3-2H]+;235.1309:[C14H18O3]+H+;249.1485:[C15H21O3]+ UHFFFAOYSA LCMSHPJWLCITEF 902.5496372713988 57.0693_749.2;67.0532_220.6;87.0441_233.1;93.0708_195.6;95.0827_216.5;121.1006_328.8;123.0805_237.3;123.1158_212.3;149.0952_457.9;150.0994_183.1;151.1119_541.1;153.053_299.7;173.1294_179.0;177.125_187.3;183.1382_499.5;203.1418_170.7;205.1581_362.1;209.1179_999.0;220.1093_353.8;235.1309_874.1;249.1485_387.1 21 43 891 891_CNP0175882 0.7878480067795387 0.7996199219639166 InChI=1S/C16H24O3/c1-10-4-6-14(11(2)9-17)15-8-12(16(18)19-3)5-7-13(10)15/h8,11,14-15,17H,4-7,9H2,1-3H3 1060.0;1044.0;1156.0;1060.0;1244.0;1044.0;1144.0;1044.0;1420.0;1244.0;1044.0;1803.0;1144.0;1044.0;1044.0;1244.0;1144.0;796.0;796.0;1044.0;908.0;348.0;960.0;1144.0;696.0;348.0 2 57.0693:[C][C][C][C];67.0532:C([C])([C])=[C][C];79.0206:[C][C]C(=[C])[C]=O;87.0441:[C]([C])C(=O)O[C];91.0542:[C]1[C]C([C])=[C][C][C]1;93.0708:[C]1[C]C([C])=[C][C][C]1;95.0827:[C]1[C]C([C])=[C][C][C]1;105.0696:[C]1[C][C]=[C][C]C1=[C][C];107.0499:[C]1[C]C(=[C][C][C]1)[C]=O;117.0683:[C]1[C][C]=[C][C]C1=C([C])[C];121.1006:[C]1[C]C([C])=[C][C][C]1[C][C];123.0805:[C]1[C]C(=[C][C][C]1)[C]O[C];123.1158:[C]1[C]C([C])=[C][C][C]1[C][C];133.101:[C][C]C([C])=C1[C][C][C]=[C][C]1;134.1053:[C]1[C]C([C])=C([C])[C][C]1[C][C];149.0952:[C]1[C][C]=C([C])[C][C]1[C]([C])[C][O];150.0994:[C]1[C][C]=C([C])[C][C]1[C]([C])[C][O];151.1119:[C]1[C]C([C])=[C][C][C]1[C]([C])[C][O];173.1294:[C]1[C]C([C])=C2[C][C][C]=[C][C]2[C]1[C][C];177.125:[C]1[C][C]=[C][C](C1=[C][C])[C][C]([C])[C][O];203.1418:[C]1[C]C([C])=C2[C][C]C(=[C][C]2[C]1[C][C])[C]=O;205.1581:[C]1[C]C([C])=C2[C][C][C]=[C][C]2[C]1[C]([C])[C][O];209.1179:[C]1[C]C(=[C][C]([C]1)[C][C]([C])[C][O])C(=O)O[C];220.1093:[C]1[C]C(=[C][C](C1=[C])[C][C]([C])[C][O])C(=O)O[C];235.1309:[C]1[C][C]=C2[C][C]C(=[C][C]2[C]1[C][C][O])C(=O)O[C];249.1485:[C]1[C][C]=C2[C][C]C(=[C][C]2[C]1[C]([C])[C][O])C(=O)O[C] 264.172544628 CNP0123705 C16H24O3 57.0693:[C4H7+H]+H+;67.0532:[C5H7]+;79.0206:[C5H4O-H]+;87.0441:[C4H5O2+H]+H+;91.0542:[C7H9-2H]+;93.0708:[C7H9]+;95.0827:[C7H9+H]+H+;105.0696:[C8H9]+;107.0499:[C7H5O+H]+H+;117.0683:[C9H11-2H]+;121.1006:[C9H13]+;123.0805:[C8H9O+H]+H+;123.1158:[C9H13+H]+H+;133.101:[C10H13]+;134.1053:[C10H14]+;149.0952:[C10H15O-2H]+;150.0994:[C10H15O-H]+;151.1119:[C10H16O-H]+;173.1294:[C13H18-H]+;177.125:[C12H17O]+;203.1418:[C14H16O+2H]+H+;205.1581:[C14H21O]+;209.1179:[C12H17O3]+;220.1093:[C13H17O3-H]+;235.1309:[C14H18O3]+H+;249.1485:[C15H21O3]+ UHFFFAOYSA XRCMEOXEWNTAPL 902.4490594064338 57.0693_749.2;67.0532_220.6;79.0206_183.1;87.0441_233.1;91.0542_303.9;93.0708_195.6;95.0827_216.5;105.0696_582.8;107.0499_179.0;117.0683_199.8;121.1006_328.8;123.0805_237.3;123.1158_212.3;133.101_499.5;134.1053_166.5;149.0952_457.9;150.0994_183.1;151.1119_541.1;173.1294_179.0;177.125_187.3;203.1418_170.7;205.1581_362.1;209.1179_999.0;220.1093_353.8;235.1309_874.1;249.1485_387.1 26 43 891 891_CNP0123705 0.8834165692830288 0.7943856359539792 InChI=1S/C16H24O3/c1-11-6-5-8-15(3)9-7-13(10-16(11,15)18)12(2)14(17)19-4/h13,18H,1-2,5-10H2,3-4H3 1144.0;796.0;348.0;1156.0;448.0;796.0;1592.0;1144.0;1392.0;708.0;348.0;1156.0;1156.0;1056.0;796.0;1256.0;1156.0;1056.0;1244.0;1144.0;796.0;1592.0;1044.0;1492.0 2 57.0693:[C][C][C][C];67.0532:[C]([C][C])[C]=[C];79.0206:C(=[C])([C][C])[C]=O;87.0441:[C](=[C])C(=O)O[C];93.0708:[C]([C][C][C][C])[C]=[C];95.0827:[C]([C][C][C][C])[C]=[C];105.0696:[C]1[C][C][C]([C])[C]C1=[C];107.0499:[C][C][C]([C])C(=[C])[C]=O;121.1006:[C]1[C][C]C([C])([C])[C]C1=[C];123.0805:[C]1[C][C][C]([C])[C](C1=[C])[O];123.1158:[C]1[C][C]C([C])([C])[C]C1=[C];133.101:[C]1[C][C]C([C])([C])[C]([C])C1=[C];134.1053:[C]1[C][C]C([C])([C])[C]([C])C1=[C];149.0952:[C]1[C][C][C]C(C(=[C])[C])([C]1[C])[O];150.0994:[C]1[C][C][C]C(C(=[C])[C])([C]1[C])[O];151.1119:[C]1[C][C]C([C])([C])C([C])(C1=[C])[O];153.053:C(=[C])([C]([C])[C][C][O])C(=O)O[C];177.125:[C]1[C][C]([C]C(C(=[C])[C])([C]1[C])[O])[C]=[C];183.1382:[C]([C][C]([C])C(=[C])C(=O)O[C])[C]([C])[C];205.1581:[C]1[C][C]C2([C])[C][C][C]([C]C2(C1=[C])[O])[C]=[C];209.1179:[C]1[C][C]([C][C](C1([C])[C])[O])C(=[C])C(=O)O[C];220.1093:[C]1[C][C]([C]C(C(=[C])[C])([C]1)[O])C(=[C])C(=O)O[C];235.1309:[C]1[C][C][C]2[C][C][C]([C]C2(C1=[C])[O])C(=[C])C(=O)[O];249.1485:[C]1[C][C][C]2[C][C][C]([C]C2(C1=[C])[O])C(=[C])C(=O)O[C] 264.172544628 CNP0245260 C16H24O3 57.0693:[C4H7+H]+H+;67.0532:[C5H8-H]+;79.0206:[C5H4O-H]+;87.0441:[C4H5O2+H]+H+;93.0708:[C7H11-2H]+;95.0827:[C7H11]+;105.0696:[C8H10-H]+;107.0499:[C7H8O-H]+;121.1006:[C9H12]+H+;123.0805:[C8H12O-H]+;123.1158:[C9H12+2H]+H+;133.101:[C10H14-H]+;134.1053:[C10H14]+;149.0952:[C10H15O-2H]+;150.0994:[C10H15O-H]+;151.1119:[C10H16O-H]+;153.053:[C8H11O3-2H]+;177.125:[C12H17O]+;183.1382:[C11H17O2+H]+H+;205.1581:[C14H21O]+;209.1179:[C12H18O3-H]+;220.1093:[C13H17O3-H]+;235.1309:[C14H18O3]+H+;249.1485:[C15H21O3]+ UHFFFAOYSA OHYLACJGRYJNFY 896.5416572062352 57.0693_749.2;67.0532_220.6;79.0206_183.1;87.0441_233.1;93.0708_195.6;95.0827_216.5;105.0696_582.8;107.0499_179.0;121.1006_328.8;123.0805_237.3;123.1158_212.3;133.101_499.5;134.1053_166.5;149.0952_457.9;150.0994_183.1;151.1119_541.1;153.053_299.7;177.125_187.3;183.1382_499.5;205.1581_362.1;209.1179_999.0;220.1093_353.8;235.1309_874.1;249.1485_387.1 24 43 891 891_CNP0245260 0.8270847556047511 0.7933634683508631 InChI=1S/C16H24O3/c1-6-11(2)8-7-9-16(4,19-5)14-13(17)10-12(3)15(14)18/h6,8,10,14-15,18H,1,7,9H2,2-5H3 896.0;348.0;1156.0;1056.0;1056.0;1508.0;712.0;348.0;896.0;696.0;348.0;708.0;808.0;1056.0;1056.0;1244.0;1144.0;1044.0;796.0;1508.0;1156.0;1144.0 2 57.0693:[C]([C])=[C][C];67.0532:[C](=[C])C([C])=[C];79.0206:C([C])(=[C][C]=O)[C];87.0441:C([C])([C][C][O])=O;95.0827:[C](=[C])C([C])=[C][C][C];121.1006:[C](=[C])C([C])=[C][C][C][C][C];123.1158:[C](=[C])C([C])=[C][C][C][C][C];133.101:[C](=[C])C([C])=[C][C][C][C]([C])[C];134.1053:[C](=[C])C([C])=[C][C][C][C]([C])[C];149.0952:[C](=[C])[C]=[C][C][C]C([C])([C])O[C];150.0994:[C](=[C])[C]=[C][C][C]C([C])([C])O[C];151.1119:[C](=[C])[C]=[C][C][C]C([C])([C])O[C];153.053:[C]1=[C]C([C]([C]1[O])[C]([C])O[C])=O;173.1294:[C]([C])C([C])([C](C([C])=O)[C][O])O[C];177.125:[C](=[C])C([C])=[C][C][C]C([C])([C][C])O[C];183.1382:[C](=[C])[C]=[C][C][C]C([C])([C][C][O])O[C];203.1418:[C](=[C])C([C])=[C][C][C][C]([C])[C][C](C([C])=[C])[O];205.1581:[C](=[C])C([C])=[C][C][C][C]([C])[C][C](C([C])=[C])[O];209.1179:[C][C][C]C([C])([C]1C([C]=C([C])[C]1[O])=O)O[C];220.1093:[C]([C][C]C([C])([C]1C([C]=C([C])[C]1[O])=O)O[C])=[C];235.1309:[C](=[C])[C]=[C][C][C]C([C])([C]1C([C]=[C][C]1[O])=O)O[C];249.1485:[C](=[C])[C]=[C][C][C]C([C])([C]1C([C]=C([C])[C]1[O])=O)O[C] 264.172544628 CNP0436693 C16H24O3 57.0693:[C4H6+2H]+H+;67.0532:[C5H7]+;79.0206:[C5H3O]+;87.0441:[C4H4O2+2H]+H+;95.0827:[C7H11]+;121.1006:[C9H13]+;123.1158:[C9H13+H]+H+;133.101:[C10H13]+;134.1053:[C10H13]+H+;149.0952:[C10H15O-2H]+;150.0994:[C10H15O-H]+;151.1119:[C10H15O]+;153.053:[C8H10O3-H]+;173.1294:[C9H14O3+2H]+H+;177.125:[C12H18O-H]+;183.1382:[C11H17O2+H]+H+;203.1418:[C14H20O-H]+;205.1581:[C14H20O]+H+;209.1179:[C12H18O3-H]+;220.1093:[C13H18O3-2H]+;235.1309:[C14H18O3]+H+;249.1485:[C15H21O3]+ UHFFFAOYSA ZSDRAYJWKLHQAL 895.3880413862063 57.0693_749.2;67.0532_220.6;79.0206_183.1;87.0441_233.1;95.0827_216.5;121.1006_328.8;123.1158_212.3;133.101_499.5;134.1053_166.5;149.0952_457.9;150.0994_183.1;151.1119_541.1;153.053_299.7;173.1294_179.0;177.125_187.3;183.1382_499.5;203.1418_170.7;205.1581_362.1;209.1179_999.0;220.1093_353.8;235.1309_874.1;249.1485_387.1 22 43 891 891_CNP0436693 0.8586882425360145 0.7915437829916967 InChI=1S/C16H24O3/c1-10-6-5-9-16(4,18)12(3)14-13(8-7-10)11(2)15(17)19-14/h6,12-14,18H,2,5,7-9H2,1,3-4H3 1060.0;796.0;1516.0;1144.0;1156.0;796.0;1592.0;1516.0;1156.0;1244.0;1056.0;1504.0;1144.0;1404.0;1404.0;1244.0;1044.0;1592.0;1256.0;1404.0;1256.0;1056.0;796.0;1144.0;696.0;348.0 2 57.0693:[C][C][C][C];67.0532:[C][C]C([C])=[C];79.0206:C(=[C])([C][C])[C]=O;87.0441:[C]([C])[C]O[C]=O;93.0708:[C]([C][C][C][C])=[C][C];95.0827:[C]([C][C])=C([C])[C][C];105.0696:[C]([C]C([C])=[C])[C][C]=[C];107.0499:[C]([C])[C](C(=[C])[C]=O)[C];121.1006:[C]([C][C][C]([C])[C][C])=[C][C];123.0805:[C]([C][C]C([C])([C][C])[O])=[C];123.1158:[C]([C][C][C]([C])[C][C])=[C][C];133.101:[C]([C])=C([C])[C][C][C]([C]=[C])[C];134.1053:[C]([C][C])=C([C])[C][C][C][C]=[C];149.0952:[C]([C])=C([C])[C][C][C]C(=[C])[C]=O;150.0994:[C]([C])=C([C])[C][C][C]C(=[C])[C]=O;151.1119:[C]([C][C]C([C])([C][C])[O])=[C][C][C];153.053:C1(=[C])[C][C]([C][C]([C])[O])OC1=O;173.1294:[C]([C])C([C])([C]([C])[C]([C])O[C]=O)[O];177.125:[C]=1[C][C]C([C])([C]([C])[C][C][C][C][C]1)[O];183.1382:[C]([C])C([C])([C]([C])[C]([C]([C])[C]=[C])[O])[O];203.1418:[C]=1[C][C]C([C])([C]([C])[C][C]([C][C][C]1)[C]=[C])[O];205.1581:[C]=1[C][C]C([C])([C]([C])[C][C]([C][C][C]1)[C]=[C])[O];209.1179:[C]([C])C([C])([C]([C])[C]1[C]([C])C(=[C])C(=O)O1)[O];220.1093:[C]([C][C]C([C])([C]([C])[C]1[C]C(=[C])C(=O)O1)[O])=[C];235.1309:[C]=1[C][C]C([C])([C][C]2[C]([C][C][C]1)C(=[C])C(=O)O2)[O];249.1485:[C]=1[C][C]C([C])([C]([C])[C]2[C]([C][C][C]1)C(=[C])C(=O)O2)[O] 264.172544628 CNP0287241 C16H24O3 57.0693:[C4H7+H]+H+;67.0532:[C5H8-H]+;79.0206:[C5H4O-H]+;87.0441:[C4H5O2+H]+H+;93.0708:[C7H10-H]+;95.0827:[C7H12-H]+;105.0696:[C8H11-2H]+;107.0499:[C7H8O-H]+;121.1006:[C9H14-H]+;123.0805:[C8H13O-2H]+;123.1158:[C9H14]+H+;133.101:[C10H14-H]+;134.1053:[C10H15-H]+;149.0952:[C10H13O]+;150.0994:[C10H13O]+H+;151.1119:[C10H17O-2H]+;153.053:[C8H9O3]+;173.1294:[C9H14O3+2H]+H+;177.125:[C12H19O-2H]+;183.1382:[C11H18O2]+H+;203.1418:[C14H21O-2H]+;205.1581:[C14H21O]+;209.1179:[C12H18O3-H]+;220.1093:[C13H17O3-H]+;235.1309:[C14H18O3]+H+;249.1485:[C15H21O3]+ UHFFFAOYSA BUQLXKSONWUQAC 893.3343490060039 57.0693_749.2;67.0532_220.6;79.0206_183.1;87.0441_233.1;93.0708_195.6;95.0827_216.5;105.0696_582.8;107.0499_179.0;121.1006_328.8;123.0805_237.3;123.1158_212.3;133.101_499.5;134.1053_166.5;149.0952_457.9;150.0994_183.1;151.1119_541.1;153.053_299.7;173.1294_179.0;177.125_187.3;183.1382_499.5;203.1418_170.7;205.1581_362.1;209.1179_999.0;220.1093_353.8;235.1309_874.1;249.1485_387.1 26 43 891 891_CNP0287241 0.8251328313983299 0.7914561392682632 InChI=1S/C16H24O3/c1-9-5-6-15(4)8-16(18)13(7-12(15)10(9)2)11(3)14(17)19-16/h9,11-13,18H,2,5-8H2,1,3-4H3 696.0;796.0;1256.0;1056.0;1404.0;696.0;1492.0;1144.0;1044.0;696.0;348.0;1244.0;796.0;1404.0;696.0;1244.0;1144.0;1504.0;1404.0;1404.0;1592.0;1168.0;1056.0;1404.0 2 57.0693:[C][C][C][C];67.0532:[C]([C])([C])[C]=[C];87.0441:[C]([C])[C][C]([O])[O];93.0708:[C](=[C])[C]C([C])([C])[C];95.0827:[C]([C])([C])C(=[C])[C][C];105.0696:[C]1[C][C]C(=[C])[C][C]1[C];121.1006:[C]1[C][C]([C])C(=[C])[C][C]1[C];123.0805:[C](=[C])[C][C][C][C]([C])[C]=O;123.1158:[C]1[C][C]([C])C(=[C])[C][C]1[C];133.101:[C]1[C][C]C(=[C])[C]([C])C1([C])[C];134.1053:[C]1[C][C]C(=[C])[C]([C])C1([C])[C];149.0952:[C](=[C])[C]1[C][C][C]([C]C1([C])[C])[O];150.0994:[C](=[C])[C]1[C][C][C]([C]C1([C])[C])[O];151.1119:[C](=[C])[C]1[C][C][C]([C]C1([C])[C])[O];153.053:[C]1([C])[C]([C][C])C([C])([O])OC1=O;173.1294:[C]1[C][C]([C])C(=[C])[C]2[C][C][C][C]C12[C];177.125:[C]1[C][C]C(=[C])[C]2[C][C][C]([C]C12[C])[O];183.1382:[C]([C])C1([C])[C]C([C]([C][C]1)[C][C])([O])[O];203.1418:[C]1[C][C]C(=[C])[C]2[C][C]([C][C])[C]([C]C12[C])[O];205.1581:[C]1[C][C]C(=[C])[C]2[C][C]([C][C])[C]([C]C12[C])[O];209.1179:[C](=[C])[C]1[C][C]2[C]([C])C(=O)OC2([C][C]1[C])[O];220.1093:C(=[C])([C])[C]1[C][C]2[C]([C])C(=O)OC2([C][C]1[C])[O];235.1309:[C]1[C][C]C(=[C])[C]2[C][C]3[C]C(=O)OC3([C]C12[C])[O];249.1485:[C]1[C][C]C(=[C])[C]2[C][C]3[C]([C])C(=O)OC3([C]C12[C])[O] 264.172544628 CNP0138761 C16H24O3 57.0693:[C4H8]+H+;67.0532:[C5H8-H]+;87.0441:[C4H6O2]+H+;93.0708:[C7H10-H]+;95.0827:[C7H11]+;105.0696:[C8H11-2H]+;121.1006:[C9H14-H]+;123.0805:[C8H10O]+H+;123.1158:[C9H14]+H+;133.101:[C10H15-2H]+;134.1053:[C10H15-H]+;149.0952:[C10H14O-H]+;150.0994:[C10H14O]+;151.1119:[C10H14O]+H+;153.053:[C8H11O3-2H]+;173.1294:[C13H18-H]+;177.125:[C12H17O]+;183.1382:[C11H18O2]+H+;203.1418:[C14H21O-2H]+;205.1581:[C14H21O]+;209.1179:[C12H16O3]+H+;220.1093:[C13H17O3-H]+;235.1309:[C14H18O3]+H+;249.1485:[C15H21O3]+ UHFFFAOYSA WKOWPSNZNSWJGS 893.2354345172538 57.0693_749.2;67.0532_220.6;87.0441_233.1;93.0708_195.6;95.0827_216.5;105.0696_582.8;121.1006_328.8;123.0805_237.3;123.1158_212.3;133.101_499.5;134.1053_166.5;149.0952_457.9;150.0994_183.1;151.1119_541.1;153.053_299.7;173.1294_179.0;177.125_187.3;183.1382_499.5;203.1418_170.7;205.1581_362.1;209.1179_999.0;220.1093_353.8;235.1309_874.1;249.1485_387.1 24 43 891 891_CNP0138761 0.8025217143774578 0.7896890143363813 InChI=1S/C16H24O3/c1-10-5-6-15(19-4)11(2)14(18)7-13-12(10)8-16(13,3)9-17/h12-13,15,17H,1-2,5-9H2,3-4H3 1256.0;1044.0;1156.0;1508.0;1144.0;1044.0;1056.0;1144.0;1144.0;1044.0;796.0;1244.0;1144.0;1044.0;1044.0;1144.0;796.0;1056.0;1044.0;908.0;1044.0;796.0;1144.0;708.0;348.0 2 57.0693:[C]([C])([C])[C];67.0532:[C][C]C(=[C])[C];79.0206:C(=[C])([C]=O)[C][C];87.0441:[C]([C][C]O[C])=O;91.0542:[C](=[C])[C]1[C][C]([C])[C]1;93.0708:[C](=[C])[C]1[C][C]([C])[C]1;95.0827:[C]1[C]C([C])([C])[C]1[C];105.0696:C(=[C])([C])[C]1[C][C]([C])[C]1;107.0499:[C]1[C][C]([C])[C]1[C][C]=O;121.1006:C(=[C])([C])[C]1[C][C]([C])[C]1[C];123.0805:[C](=[C])[C]1[C]C([C])([C][O])[C]1;123.1158:C(=[C])([C])[C]1[C][C]([C])[C]1[C];133.101:[C][C]C(=[C])[C]1[C][C]([C])[C]1[C];134.1053:[C][C]C(=[C])[C]1[C][C]([C])[C]1[C];149.0952:C(=[C])([C])[C]1[C][C]([C])[C]1[C][C]=O;150.0994:C(=[C])([C])[C]1[C][C]([C])[C]1[C][C]=O;151.1119:C(=[C])([C])[C]1[C]C([C])([C][O])[C]1[C];177.125:[C][C]C(=[C])[C]1[C]C([C])([C])[C]1[C][C]=O;183.1382:[C]([C]C(=[C])[C][C][C]([C])[C][O])[C]O[C];203.1418:[C]1[C]C(=[C])[C]2[C][C]([C])[C]2[C]C(C(=[C])[C]1)=O;205.1581:[C]([C]C(=[C])[C]1[C][C]([C])[C]1[C])[C]([C]=[C])O[C];209.1179:C(=[C])(C([C][C]1[C][C]C1([C])[C][O])=O)[C]O[C];220.1093:[C](=[C])[C]1[C][C]([C][O])[C]1[C]C(C(=[C])[C]O[C])=O;235.1309:[C]1[C]C(=[C])[C]2[C][C]([C][O])[C]2[C]C(C(=[C])[C]1[O])=O;249.1485:[C]1[C]C(=[C])[C]2[C][C]([C][O])[C]2[C]C(C(=[C])[C]1O[C])=O 264.172544628 CNP0310033 C16H24O3 57.0693:[C4H6+2H]+H+;67.0532:[C5H7]+;79.0206:[C5H4O-H]+;87.0441:[C4H4O2+2H]+H+;91.0542:[C7H8-H]+;93.0708:[C7H8]+H+;95.0827:[C7H10]+H+;105.0696:[C8H10-H]+;107.0499:[C7H8O-H]+;121.1006:[C9H12]+H+;123.0805:[C8H12O-H]+;123.1158:[C9H12+2H]+H+;133.101:[C10H14-H]+;134.1053:[C10H14]+;149.0952:[C10H12O]+H+;150.0994:[C10H12O+H]+H+;151.1119:[C10H16O-H]+;177.125:[C12H16O]+H+;183.1382:[C11H19O2]+;203.1418:[C14H16O+2H]+H+;205.1581:[C14H20O]+H+;209.1179:[C12H18O3-H]+;220.1093:[C13H17O3-H]+;235.1309:[C14H18O3]+H+;249.1485:[C15H21O3]+ UHFFFAOYSA KTZVYIFKRSNKFH 891.2410617048384 57.0693_749.2;67.0532_220.6;79.0206_183.1;87.0441_233.1;91.0542_303.9;93.0708_195.6;95.0827_216.5;105.0696_582.8;107.0499_179.0;121.1006_328.8;123.0805_237.3;123.1158_212.3;133.101_499.5;134.1053_166.5;149.0952_457.9;150.0994_183.1;151.1119_541.1;177.125_187.3;183.1382_499.5;203.1418_170.7;205.1581_362.1;209.1179_999.0;220.1093_353.8;235.1309_874.1;249.1485_387.1 25 43 891 891_CNP0310033 0.8196096304194267 0.7888053793941755 InChI=1S/C16H24O3/c1-11(2)9-15(17)10-12(3)13-5-7-14(8-6-13)16(18)19-4/h7,10-11,13H,5-6,8-9H2,1-4H3 348.0;1044.0;348.0;1156.0;1060.0;448.0;1244.0;448.0;1044.0;696.0;348.0;1160.0;708.0;696.0;1044.0;896.0;1639.0;696.0;796.0;796.0;1044.0 2 57.0693:[C]([C])([C])[C];67.0532:C([C])(=[C])[C][C];79.0206:[C]([C])C(=[C])[C]=O;87.0441:[C]([C])C(=O)O[C];93.0708:[C][C][C]([C])C([C])=[C];95.0827:[C][C][C]([C])C([C])=[C];105.0696:[C]=1[C][C]([C][C][C]1)[C][C];107.0499:[C]=1[C][C][C][C]C1[C]=O;121.1006:[C]=1[C][C]([C][C][C]1)C([C])=[C];123.0805:[C]([C])[C]C([C]=C([C])[C])=O;123.1158:[C]=1[C][C]([C][C][C]1)C([C])=[C];134.1053:[C]([C])([C])[C][C][C]=C([C])[C][C];149.0952:[C]=1[C][C]([C][C][C]1)C([C])=[C][C]=O;150.0994:[C]=1[C][C]([C][C][C]1)C([C])=[C][C]=O;151.1119:[C]([C])([C])[C]C([C]=C([C])[C][C])=O;177.125:[C]([C][C]C([C])=[C]C([C][C]([C])[C])=O)=[C];205.1581:[C]=1[C][C]([C][C][C]1)C([C])=[C]C([C][C]([C])[C])=O;209.1179:[C]=1[C][C]([C][C]C1C(=O)O[C])C([C])=[C][C]=O;220.1093:[C]=1[C][C]([C][C]C1C(=O)O[C])C([C])=[C]C([C])=O;235.1309:[C]=1[C][C]([C][C]C1C(=O)O[C])C([C])=[C]C([C][C])=O;249.1485:[C]=1[C][C]([C][C]C1C(=O)O[C])C([C])=[C]C([C][C][C])=O 264.172544628 CNP0372897 C16H24O3 57.0693:[C4H9]+;67.0532:[C5H7]+;79.0206:[C5H4O-H]+;87.0441:[C4H5O2+H]+H+;93.0708:[C7H11-2H]+;95.0827:[C7H11]+;105.0696:[C8H11-2H]+;107.0499:[C7H7O]+;121.1006:[C9H12]+H+;123.0805:[C8H11O]+;123.1158:[C9H12+2H]+H+;134.1053:[C10H16-2H]+;149.0952:[C10H12O]+H+;150.0994:[C10H12O+H]+H+;151.1119:[C10H16O-H]+;177.125:[C12H17O]+;205.1581:[C14H21O]+;209.1179:[C12H15O3+H]+H+;220.1093:[C13H17O3-H]+;235.1309:[C14H18O3]+H+;249.1485:[C15H21O3]+ UHFFFAOYSA QGBVBYUDRGXELK 890.2437935020982 57.0693_749.2;67.0532_220.6;79.0206_183.1;87.0441_233.1;93.0708_195.6;95.0827_216.5;105.0696_582.8;107.0499_179.0;121.1006_328.8;123.0805_237.3;123.1158_212.3;134.1053_166.5;149.0952_457.9;150.0994_183.1;151.1119_541.1;177.125_187.3;205.1581_362.1;209.1179_999.0;220.1093_353.8;235.1309_874.1;249.1485_387.1 21 43 891 891_CNP0372897 0.8757666855801238 0.7885052232501133 InChI=1S/C16H24O3/c1-9-5-6-11-10(14(18)19-4)7-12-13(17)15(2,3)8-16(9,11)12/h7,9,11-13,17H,5-6,8H2,1-4H3 696.0;1156.0;1156.0;348.0;696.0;1492.0;1144.0;1392.0;696.0;348.0;1856.0;1244.0;1144.0;1492.0;1492.0;1044.0;1044.0;1044.0;1044.0;1144.0;1492.0;1244.0;1044.0 2 57.0693:[C][C][C][C];67.0532:C([C])([C])([C])[C];93.0708:[C]1[C][C]([C])[C]([C]1)[C];95.0827:[C]([C])([C])[C]([C])[C][C];105.0696:[C]1[C][C]([C])[C]([C]1)[C][C];117.0683:[C]1[C][C]([C])[C]2[C]1[C]=[C][C]2;121.1006:[C]1[C][C]([C])[C]2[C]1[C]=[C][C]2;123.0805:[C]1[C][C]([C])[C]([C]1)[C][C][O];123.1158:[C][C][C]([C])[C][C][C]([C])[C];133.101:[C]1[C][C]([C])C2([C])[C]1[C]=[C][C]2;134.1053:[C]1[C][C]([C])C2([C])[C]1[C]=[C][C]2;149.0952:[C]1[C][C]([C])[C]2[C]1[C]=[C][C]2[C][O];150.0994:[C]1[C][C]([C])[C]2[C]1[C]=[C][C]2[C][O];151.1119:[C]1[C][C]([C])[C]2[C]1[C]=[C][C]2[C][O];153.053:C(=[C][C][C][O])([C][C])C(=O)O[C];173.1294:[C]1[C][C]([C])C2([C][C]([C])[C])[C]1[C]=[C][C]2;177.125:[C]([C])C12[C]C([C])([C])[C]([C]2[C]=[C][C]1)[O];203.1418:[C]1[C][C]([C])C2([C][C]([C])[C])[C]1C(=[C][C]2)[C]=O;205.1581:[C]1[C][C]([C])C23[C]C([C])([C])[C]([C]3[C]=[C][C]12)[O];209.1179:C1(=[C][C]2[C](C([C])([C])[C][C]2[C]1)[O])C(=O)O[C];220.1093:C1(=[C][C]2[C](C([C])([C])[C]C2([C])[C]1)[O])C(=O)O[C];235.1309:[C]1[C][C]C23[C][C]([C])[C]([C]3[C]=C([C]12)C(=O)O[C])[O];249.1485:[C]1[C][C]C23[C]C([C])([C])[C]([C]3[C]=C([C]12)C(=O)O[C])[O] 264.172544628 CNP0390483 C16H24O3 57.0693:[C4H8]+H+;67.0532:[C5H8-H]+;93.0708:[C7H10-H]+;95.0827:[C7H11]+;105.0696:[C8H11-2H]+;117.0683:[C9H11-2H]+;121.1006:[C9H11+H]+H+;123.0805:[C8H12O-H]+;123.1158:[C9H16-H]+;133.101:[C10H13]+;134.1053:[C10H13]+H+;149.0952:[C10H13O]+;150.0994:[C10H13O]+H+;151.1119:[C10H13O+H]+H+;153.053:[C8H10O3-H]+;173.1294:[C13H19-2H]+;177.125:[C12H17O]+;203.1418:[C14H17O+H]+H+;205.1581:[C14H21O]+;209.1179:[C12H16O3]+H+;220.1093:[C13H17O3-H]+;235.1309:[C14H18O3]+H+;249.1485:[C15H21O3]+ UHFFFAOYSA ZOFNLFXDQSATBP 889.9050380228466 57.0693_749.2;67.0532_220.6;93.0708_195.6;95.0827_216.5;105.0696_582.8;117.0683_199.8;121.1006_328.8;123.0805_237.3;123.1158_212.3;133.101_499.5;134.1053_166.5;149.0952_457.9;150.0994_183.1;151.1119_541.1;153.053_299.7;173.1294_179.0;177.125_187.3;203.1418_170.7;205.1581_362.1;209.1179_999.0;220.1093_353.8;235.1309_874.1;249.1485_387.1 23 43 891 891_CNP0390483 0.8612242980518192 0.7871884078138035 InChI=1S/C16H24O3/c1-10-5-6-14(17)16(3)8-7-12(9-13(10)16)11(2)15(18)19-4/h12-14,17H,1-2,5-9H2,3-4H3 1144.0;1044.0;1156.0;348.0;1156.0;448.0;796.0;1244.0;1144.0;1044.0;708.0;348.0;1156.0;1156.0;1044.0;796.0;1144.0;1156.0;1056.0;1156.0;1144.0;796.0;1244.0;1044.0 2 57.0693:[C][C][C][C];67.0532:C(=[C])([C])[C][C];79.0206:C(=[C])([C][C])[C]=O;87.0441:[C](=[C])C(=O)O[C];93.0708:[C]1[C][C][C][C][C]1[C];95.0827:[C]1[C][C][C][C][C]1[C];105.0696:[C]1[C]C(=[C])[C][C]([C])[C]1;107.0499:[C][C][C]([C])C(=[C])[C]=O;121.1006:[C]1[C][C][C][C]([C]=[C])[C]1[C];123.0805:[C]1[C]C(=[C])[C][C]([C])[C]1[O];123.1158:[C]1[C][C][C][C]([C]=[C])[C]1[C];133.101:[C]1[C]C(=[C])[C]([C])C([C])([C])[C]1;134.1053:[C]1[C]C(=[C])[C]([C])C([C])([C])[C]1;149.0952:[C]1[C][C]([C][C][C]1[C])C(=[C])[C]=O;150.0994:[C]1[C][C][C][C]([C]=[C])C1([C])[C][O];151.1119:[C]1[C]C(=[C])[C]([C])C([C])([C])[C]1[O];173.1294:[C][C]C(=[C])[C]1[C][C]([C][C][C]1[C])[C]=[C];177.125:[C]1[C][C]([C][C]([C]=[C])C1([C])[C][O])[C]=[C];203.1418:[C][C]C(=[C])[C]1[C][C]([C][C][C]1[C])C(=[C])[C]=O;205.1581:[C]1[C]C(=[C])[C]2[C][C]([C][C]C2([C])[C]1[O])[C]=[C];209.1179:[C]1[C][C]([C][C]C1([C])[C][O])C(=[C])C(=O)O[C];220.1093:[C]1[C][C]([C][C]([C]=[C])[C]1[C][O])C(=[C])C(=O)O[C];235.1309:[C]1[C]C(=[C])[C]2[C][C]([C][C][C]2[C]1[O])C(=[C])C(=O)[O];249.1485:[C]1[C]C(=[C])[C]2[C][C]([C][C][C]2[C]1[O])C(=[C])C(=O)O[C] 264.172544628 CNP0169468 C16H24O3 57.0693:[C4H7+H]+H+;67.0532:[C5H7]+;79.0206:[C5H4O-H]+;87.0441:[C4H5O2+H]+H+;93.0708:[C7H11-2H]+;95.0827:[C7H11]+;105.0696:[C8H10-H]+;107.0499:[C7H8O-H]+;121.1006:[C9H13]+;123.0805:[C8H12O-H]+;123.1158:[C9H13+H]+H+;133.101:[C10H14-H]+;134.1053:[C10H14]+;149.0952:[C10H11O+H]+H+;150.0994:[C10H15O-H]+;151.1119:[C10H16O-H]+;173.1294:[C13H19-2H]+;177.125:[C12H17O]+;203.1418:[C14H17O+H]+H+;205.1581:[C14H21O]+;209.1179:[C12H18O3-H]+;220.1093:[C13H17O3-H]+;235.1309:[C14H18O3]+H+;249.1485:[C15H21O3]+ UHFFFAOYSA FZZJKCBMSPYJQQ 888.4188833895416 57.0693_749.2;67.0532_220.6;79.0206_183.1;87.0441_233.1;93.0708_195.6;95.0827_216.5;105.0696_582.8;107.0499_179.0;121.1006_328.8;123.0805_237.3;123.1158_212.3;133.101_499.5;134.1053_166.5;149.0952_457.9;150.0994_183.1;151.1119_541.1;173.1294_179.0;177.125_187.3;203.1418_170.7;205.1581_362.1;209.1179_999.0;220.1093_353.8;235.1309_874.1;249.1485_387.1 24 43 891 891_CNP0169468 0.8365823438644779 0.7835638793545112 InChI=1S/C16H24O3/c1-15(2)6-5-7-16(15,3)12-8-11(10-19-4)9-13(17)14(12)18/h8-9,17-18H,5-7,10H2,1-4H3 696.0;1244.0;1684.0;1784.0;2020.0;796.0;2120.0;1572.0;1920.0;1224.0;1684.0;1584.0;1672.0;1572.0;1324.0;348.0;1684.0;1572.0;1324.0;808.0;1324.0;696.0;1144.0;696.0;348.0 2 57.0693:[C]([C])([C])[C];67.0532:[C]([C][C])[C][C];79.0206:c([c])([c][c][O])[C];87.0441:[c]([c][c][O])[C][O];93.0708:[c]([c])[C]([C])[C]([C])[C];95.0827:[C]1[C][C][C]([C])[C]1[C];107.0499:[c]([c][c][C][C])[C]O[C];121.1006:[C]1[C][C]C([C])([c][c])[C]1[C];123.0805:c([c])([c][O])[C]([C])[C]([C])[C];123.1158:[C]1[C][C]C([C])([c])C1([C])[C];133.101:[C]1[C][C]C([C])([c][c])C1([C])[C];134.1053:[C]1[C][C]C([C])([c][c])C1([C])[C];149.0952:[C]1[C][C]C([C])(c([c])[c][O])[C]1[C];150.0994:[C]1[C][C]C([C])(c([c])[c][O])[C]1[C];151.1119:[C]1[C][C]C([C])([c][c][O])C1([C])[C];153.053:c1([c][c]c(c([c]1)[O])[O])[C]O[C];173.1294:[C]1[C][C]C([C])([c][c]c([c])[C])C1([C])[C];177.125:[C]1[C][C]C([C])(c([c][c])[c][O])C1([C])[C];183.1382:[C]1[C][C]C([C])([c]c([c][O])[O])C1([C])[C];203.1418:[C]1[C][C]C([C])(c2[c][c][c][c]c2[O])C1([C])[C];205.1581:[C]1[C][C]C([C])([c][c]c([c])[C]O[C])C1([C])[C];209.1179:[C]([C])[C]([C])c1[c]c([c]c(c1[O])[O])[C]O[C];220.1093:c1([c]c(c(c([c]1)[O])[O])[C]([C])[C]([C])[C])[C]O[C];235.1309:[C]1[C][C]C([C])(c2[c]c([c]c(c2[O])[O])[C]O[C])[C]1;249.1485:[C]1[C][C]C([C])(c2[c]c([c]c(c2[O])[O])[C]O[C])[C]1[C] 264.172544628 CNP0301423 C16H24O3 57.0693:[C4H8]+H+;67.0532:[C5H9-2H]+;79.0206:[C5H4O-H]+;87.0441:[C4H4O2+2H]+H+;93.0708:[C7H10-H]+;95.0827:[C7H12-H]+;107.0499:[C7H9O-2H]+;121.1006:[C9H13]+;123.0805:[C8H11O]+;123.1158:[C9H15]+;133.101:[C10H14-H]+;134.1053:[C10H14]+;149.0952:[C10H14O-H]+;150.0994:[C10H14O]+;151.1119:[C10H16O-H]+;153.053:[C8H9O3]+;173.1294:[C13H18-H]+;177.125:[C12H17O]+;183.1382:[C11H17O2+H]+H+;203.1418:[C14H17O+H]+H+;205.1581:[C14H22O-H]+;209.1179:[C12H16O3]+H+;220.1093:[C13H17O3-H]+;235.1309:[C14H18O3]+H+;249.1485:[C15H21O3]+ UHFFFAOYSA WBWSSBOUYGDHAI 884.3282495658539 57.0693_749.2;67.0532_220.6;79.0206_183.1;87.0441_233.1;93.0708_195.6;95.0827_216.5;107.0499_179.0;121.1006_328.8;123.0805_237.3;123.1158_212.3;133.101_499.5;134.1053_166.5;149.0952_457.9;150.0994_183.1;151.1119_541.1;153.053_299.7;173.1294_179.0;177.125_187.3;183.1382_499.5;203.1418_170.7;205.1581_362.1;209.1179_999.0;220.1093_353.8;235.1309_874.1;249.1485_387.1 25 43 891 891_CNP0301423 0.7554698799437941 0.7830252850063735 InChI=1S/C16H24O3/c1-10-5-4-7-16(2)8-6-11-12(9-18-3)15(17)19-14(11)13(10)16/h11-14H,1,4-9H2,2-3H3 1492.0;796.0;1068.0;1056.0;708.0;796.0;1244.0;1044.0;1144.0;1144.0;708.0;348.0;1244.0;796.0;696.0;1504.0;1404.0;1504.0;1404.0;1404.0;1492.0;1256.0;808.0;1404.0 2 57.0693:[C]([C])([C])[C];67.0532:[C]([C][C])[C]=[C];87.0441:[C]([C]O[C])[C]=O;91.0542:[C]1[C][C][C][C]C1=[C];93.0708:[C]1[C][C][C][C]C1=[C];95.0827:[C]1[C][C][C][C]C1=[C];105.0696:[C]1[C][C][C]([C])[C]C1=[C];121.1006:[C]1[C][C]C([C])([C])[C]C1=[C];123.1158:[C]1[C][C]C([C])([C])[C]C1=[C];133.101:[C]1[C][C][C][C]([C]=[C])C1([C])[C];134.1053:[C]1[C][C][C][C]([C]=[C])C1([C])[C];149.0952:[C]1[C][C][C]([C]([C]=[C])C1([C])[C])[O];150.0994:[C]1[C][C][C]([C]([C]=[C])C1([C])[C])[O];151.1119:[C]([C])C([C])([C])[C](C(=[C])[C])[C][O];153.053:[C](=[C])[C][C]OC([C][C]O[C])=O;173.1294:[C]1[C][C]C2([C])[C][C][C]([C])[C][C]2C1=[C];177.125:[C]1[C][C]C2([C])[C][C][C][C]([C]2C1=[C])[O];183.1382:[C]([C])[C]([C])[C][C][C][C]([C]O[C])[C]=O;203.1418:[C]1[C][C]C2([C])[C][C][C]([C][C]=O)[C][C]2C1=[C];205.1581:[C]1[C][C][C]2[C][C][C]([C][C]O[C])[C][C]2C1=[C];209.1179:[C]1[C][C]2[C]([C]O[C])C(=O)O[C]2[C]C1([C])[C];220.1093:[C]1[C][C]2[C]([C]O[C])C(=O)O[C]2[C](C(=[C])[C])[C]1;235.1309:[C]1[C][C][C]2[C][C][C]3[C]([C][O])C(=O)O[C]3[C]2C1=[C];249.1485:[C]1[C][C][C]2[C][C][C]3[C]([C]O[C])C(=O)O[C]3[C]2C1=[C] 264.172544628 CNP0077897 C16H24O3 57.0693:[C4H7+H]+H+;67.0532:[C5H8-H]+;87.0441:[C4H6O2]+H+;91.0542:[C7H9-2H]+;93.0708:[C7H9]+;95.0827:[C7H9+H]+H+;105.0696:[C8H11-2H]+;121.1006:[C9H14-H]+;123.1158:[C9H14]+H+;133.101:[C10H14-H]+;134.1053:[C10H14]+;149.0952:[C10H14O-H]+;150.0994:[C10H14O]+;151.1119:[C10H15O]+;153.053:[C8H10O3-H]+;173.1294:[C13H19-2H]+;177.125:[C12H18O-H]+;183.1382:[C11H18O2]+H+;203.1418:[C14H19O]+;205.1581:[C14H21O]+;209.1179:[C12H18O3-H]+;220.1093:[C13H17O3-H]+;235.1309:[C14H18O3]+H+;249.1485:[C15H21O3]+ UHFFFAOYSA OCZYALGLUPTEFV 883.7203933212461 57.0693_749.2;67.0532_220.6;87.0441_233.1;91.0542_303.9;93.0708_195.6;95.0827_216.5;105.0696_582.8;121.1006_328.8;123.1158_212.3;133.101_499.5;134.1053_166.5;149.0952_457.9;150.0994_183.1;151.1119_541.1;153.053_299.7;173.1294_179.0;177.125_187.3;183.1382_499.5;203.1418_170.7;205.1581_362.1;209.1179_999.0;220.1093_353.8;235.1309_874.1;249.1485_387.1 24 43 891 891_CNP0077897 0.792804643971217 0.7825294419424916 InChI=1S/C16H24O3/c1-9-6-5-7-13-14(19)8-12(10(2)17)15(11(3)18)16(9,13)4/h7,9,12,14-15,19H,5-6,8H2,1-4H3 696.0;708.0;1592.0;808.0;1256.0;1144.0;696.0;1244.0;1044.0;1144.0;1144.0;696.0;348.0;1044.0;1044.0;1144.0;1156.0;1056.0;1044.0;1044.0;796.0;796.0;1144.0 2 57.0693:[C]([C])[C][C];67.0532:[C]([C])([C])[C][C];79.0206:C([C])([C][C][C])=O;87.0441:[C]([C][C][O])[C]=O;91.0542:[C]1[C][C]=[C][C]([C])[C]1;93.0708:[C]1[C][C]=[C][C]([C])[C]1;95.0827:[C]1[C][C]=[C][C]([C])[C]1;121.1006:[C]1[C][C]=[C]C([C])([C]1[C])[C];123.0805:[C]1[C][C]=C([C][O])[C]([C])[C]1;123.1158:[C]1[C][C]=[C]C([C])([C]1[C])[C];133.101:[C]1[C][C]=C([C][C])[C]([C])[C]1[C];134.1053:[C]1[C][C]=C([C][C])[C]([C])[C]1[C];149.0952:[C]1[C][C]=[C]C([C])([C]1)[C]C([C])=O;150.0994:[C]1[C][C]=[C]C([C])([C]1)[C]C([C])=O;151.1119:[C]1[C][C]=C([C]([C])[O])[C]([C])[C]1[C];177.125:[C]1[C][C]=C2[C]([C][C][C]C2([C])[C]1[C])[O];183.1382:[C]([C][C]=[C][C]([C][C]C([C])=O)[O])[C][C];203.1418:[C]1[C][C]=C2[C][C][C][C](C([C])=O)C2([C])[C]1[C];205.1581:[C]1[C][C]=C2[C][C][C][C](C([C])=O)C2([C])[C]1[C];209.1179:C([C])([C]1[C][C](C(=[C])[C]([C])[C]1C([C])=O)[O])=O;220.1093:C([C])([C]1[C][C](C(=[C])C([C])([C])[C]1C([C])=O)[O])=O;235.1309:[C]1[C][C]=C2[C]([C][C]([C]=O)[C](C([C])=O)C2([C])[C]1)[O];249.1485:[C]1[C][C]=C2[C]([C][C](C([C])=O)[C](C([C])=O)C2([C])[C]1)[O] 264.172544628 CNP0169227 C16H24O3 57.0693:[C4H8]+H+;67.0532:[C5H9-2H]+;79.0206:[C5H5O-2H]+;87.0441:[C4H5O2+H]+H+;91.0542:[C7H9-2H]+;93.0708:[C7H9]+;95.0827:[C7H9+H]+H+;121.1006:[C9H13]+;123.0805:[C8H11O]+;123.1158:[C9H13+H]+H+;133.101:[C10H14-H]+;134.1053:[C10H14]+;149.0952:[C10H13O]+;150.0994:[C10H13O]+H+;151.1119:[C10H16O-H]+;177.125:[C12H18O-H]+;183.1382:[C11H17O2+H]+H+;203.1418:[C14H19O]+;205.1581:[C14H19O+H]+H+;209.1179:[C12H16O3]+H+;220.1093:[C13H17O3-H]+;235.1309:[C14H18O3]+H+;249.1485:[C15H21O3]+ UHFFFAOYSA ULYNRVYLRQWJPH 883.1607860699481 57.0693_749.2;67.0532_220.6;79.0206_183.1;87.0441_233.1;91.0542_303.9;93.0708_195.6;95.0827_216.5;121.1006_328.8;123.0805_237.3;123.1158_212.3;133.101_499.5;134.1053_166.5;149.0952_457.9;150.0994_183.1;151.1119_541.1;177.125_187.3;183.1382_499.5;203.1418_170.7;205.1581_362.1;209.1179_999.0;220.1093_353.8;235.1309_874.1;249.1485_387.1 23 43 891 891_CNP0169227 0.8807250307159835 0.7795033382062279 InChI=1S/C16H24O3/c1-5-13(9-8-12(4)17)10-16(7-3)11-14(6-2)15(18)19-16/h8-9,11,13H,5-7,10H2,1-4H3 696.0;1256.0;796.0;1056.0;1072.0;796.0;1256.0;696.0;1056.0;348.0;348.0;1256.0;1068.0;1056.0;1520.0;1256.0;1156.0;1056.0;1268.0;708.0 2 57.0693:[C]([C])[C][C];67.0532:[C]([C])[C][C]=[C];87.0441:[C]([C])[C]C(=O)[O];93.0708:[C]([C])[C]=[C][C][C][C];95.0827:[C]([C])[C]=[C][C][C][C];121.1006:[C]([C])[C]([C]=[C])[C][C][C][C];123.0805:[C]([C])C(=[C][C][C][C])[C]=O;123.1158:[C]([C])[C]([C]=[C])[C][C][C][C];134.1053:[C]([C])[C]([C]=[C])[C][C]([C][C])[C];149.0952:[C]([C])[C][C][C]([C])[C]=[C]C([C])=O;150.0994:[C]([C])[C][C][C]([C])[C]=[C]C([C])=O;151.1119:[C]([C])[C][C][C]([C])[C]=[C]C([C])=O;177.125:[C]([C])[C][C][C]([C][C])[C]=C([C][C])[C]=O;183.1382:[C]([C])[C]([C]=[C]C([C])=O)[C][C]([C][C])[O];203.1418:[C]([C])[C]=[C][C]([C][C])[C][C]([C])[C]=[C]C([C])=O;205.1581:[C]([C])[C]=[C][C]([C][C])[C][C]([C])[C]=[C]C([C])=O;209.1179:[C]([C])[C]([C]=[C]C([C])=O)[C][C]([C][C])O[C]=O;220.1093:[C]([C])C1([C][C]([C])[C]=[C]C([C])=O)[C]=[C]C(=O)O1;235.1309:[C]([C])C1=[C]C([C][C])([C][C][C]=[C]C([C])=O)OC1=O;249.1485:[C]([C])C1=[C]C([C][C])([C][C]([C])[C]=[C]C([C])=O)OC1=O 264.172544628 CNP0355548 C16H24O3 57.0693:[C4H8]+H+;67.0532:[C5H8-H]+;87.0441:[C4H5O2+H]+H+;93.0708:[C7H11-2H]+;95.0827:[C7H11]+;121.1006:[C9H15-2H]+;123.0805:[C8H11O]+;123.1158:[C9H15]+;134.1053:[C10H16-2H]+;149.0952:[C10H15O-2H]+;150.0994:[C10H15O-H]+;151.1119:[C10H15O]+;177.125:[C12H19O-2H]+;183.1382:[C11H18O2]+H+;203.1418:[C14H21O-2H]+;205.1581:[C14H21O]+;209.1179:[C12H18O3-H]+;220.1093:[C13H16O3]+;235.1309:[C14H19O3]+;249.1485:[C15H21O3]+ UHFFFAOYSA YKBFZCLRVPKNRE 879.7455329034808 57.0693_749.2;67.0532_220.6;87.0441_233.1;93.0708_195.6;95.0827_216.5;121.1006_328.8;123.0805_237.3;123.1158_212.3;134.1053_166.5;149.0952_457.9;150.0994_183.1;151.1119_541.1;177.125_187.3;183.1382_499.5;203.1418_170.7;205.1581_362.1;209.1179_999.0;220.1093_353.8;235.1309_874.1;249.1485_387.1 20 43 891 891_CNP0355548 0.8386018566865612 0.778021954258341 InChI=1S/C16H24O3/c1-10-5-6-13-16(3,19-13)8-7-12-11(10)9-15(12,2)14(17)18-4/h11-13H,1,5-9H2,2-4H3 1504.0;1044.0;348.0;696.0;796.0;1244.0;1044.0;1144.0;1044.0;696.0;348.0;1244.0;1156.0;1044.0;796.0;1144.0;1244.0;1144.0;1044.0;1044.0;1044.0;796.0;1504.0 2 57.0693:[C]([C])[C][C];67.0532:[C][C]C(=[C])[C];87.0441:[C]([C])C(=O)O[C];91.0542:[C](=[C])[C]1[C][C]([C])[C]1;93.0708:[C](=[C])[C]1[C][C]([C])[C]1;95.0827:[C][C][C]1[C][C][C]1[C];105.0696:C(=[C])([C])[C]1[C][C]([C])[C]1;107.0499:[C]1[C]C([C])([C]1[C])[C]=O;121.1006:C(=[C])([C])[C]1[C][C]([C])[C]1[C];123.0805:[C]([C][C]=[C])[C]1C([C])([C])O1;123.1158:C(=[C])([C])[C]1[C][C]([C])[C]1[C];133.101:[C][C][C]1[C]([C][C]1[C])C(=[C])[C];134.1053:[C][C][C]1[C]([C][C]1[C])C(=[C])[C];149.0952:[C]1[C]C(=[C])[C][C][C][C][C]2[C]1O2;150.0994:[C]1[C]C(=[C])[C][C][C][C][C]2[C]1O2;151.1119:[C]([C]C(=[C])[C])[C]1C([C])([C][C])O1;177.125:[C]1[C]C(=[C])[C]([C])[C][C][C]C2([C])[C]1O2;183.1382:[C]([C][C]1[C][C]C1([C])C(=O)O[C])[C][C];205.1581:[C]1[C]C(=[C])[C]2[C][C]([C])[C]2[C][C]C3([C])[C]1O3;209.1179:[C]([C][C]1[C][C]C1([C])C(=O)O[C])C2([C])[C]O2;220.1093:[C]([C][C]1[C]([C][C]1C(=O)O[C])[C]=[C])C2([C])[C]O2;235.1309:[C]1[C]C(=[C])[C]2[C][C]([C]2[C][C][C]3[C]1O3)C(=O)O[C];249.1485:[C]1[C]C(=[C])[C]2[C][C]([C]2[C][C]C3([C])[C]1O3)C(=O)O[C] 264.172544628 CNP0210727 C16H24O3 57.0693:[C4H7+H]+H+;67.0532:[C5H7]+;87.0441:[C4H6O2]+H+;91.0542:[C7H9-2H]+;93.0708:[C7H9]+;95.0827:[C7H11]+;105.0696:[C8H11-2H]+;107.0499:[C7H8O-H]+;121.1006:[C9H13]+;123.0805:[C8H12O-H]+;123.1158:[C9H13+H]+H+;133.101:[C10H15-2H]+;134.1053:[C10H15-H]+;149.0952:[C10H13O]+;150.0994:[C10H13O]+H+;151.1119:[C10H15O]+;177.125:[C12H18O-H]+;183.1382:[C11H17O2+H]+H+;205.1581:[C14H21O]+;209.1179:[C12H18O3-H]+;220.1093:[C13H17O3-H]+;235.1309:[C14H18O3]+H+;249.1485:[C15H21O3]+ UHFFFAOYSA IPTFNKWEUGPSTE 878.0736466564413 57.0693_749.2;67.0532_220.6;87.0441_233.1;91.0542_303.9;93.0708_195.6;95.0827_216.5;105.0696_582.8;107.0499_179.0;121.1006_328.8;123.0805_237.3;123.1158_212.3;133.101_499.5;134.1053_166.5;149.0952_457.9;150.0994_183.1;151.1119_541.1;177.125_187.3;183.1382_499.5;205.1581_362.1;209.1179_999.0;220.1093_353.8;235.1309_874.1;249.1485_387.1 23 43 891 891_CNP0210727 0.8146892212106694 0.7776539359349315 InChI=1S/C16H24O3/c1-6-14-15-10(2)7-11(3)16(9-19-14,12(15)4)8-18-13(5)17/h6-7,11-12,14-15H,1,8-9H2,2-5H3 796.0;1280.0;360.0;1492.0;1044.0;1056.0;896.0;1156.0;696.0;348.0;1044.0;1044.0;1144.0;1256.0;1156.0;1244.0;1144.0;1044.0;1268.0;696.0;1144.0 2 67.0532:[C]([C])=[C][C][C];87.0441:C([C])(=O)O[C][C];93.0708:[C](=[C])[C][C]C([C])=[C];95.0827:[C](=[C])[C][C]C([C])=[C];121.1006:C1([C])=[C][C]([C])[C][C]([C])[C]1;123.0805:[C](=[C])[C]([C]C([C])=[C])O[C];123.1158:C1([C])=[C][C]([C])[C][C]([C])[C]1;133.101:C1([C])=[C][C]([C])[C]([C])[C]([C])[C]1;134.1053:C1([C])=[C][C]([C])[C]([C])[C]([C])[C]1;149.0952:[C](=[C])[C]1[C][C]([C])[C]([C]O1)[C][C];150.0994:[C](=[C])[C]1[C][C]([C])[C]([C]O1)[C][C];151.1119:[C](=[C])[C]1[C][C]([C])[C]([C]O1)[C][C];173.1294:[C](=[C])[C][C]1C([C])=[C][C]([C])[C]([C])[C]1[C];177.125:[C](=[C])[C]1[C]2[C]=[C][C]([C])[C]([C]O1)[C]2[C];183.1382:[C]([C])=[C][C]([C])[C]([C]OC([C])=O)[C][C];203.1418:[C](=[C])[C][C]1C([C])=[C][C]([C])C([C][O])([C])[C]1[C];205.1581:[C](=[C])[C]1[C]2C([C])=[C][C]([C])C([C])([C]O1)[C]2[C];209.1179:[C](=[C])[C]1[C][C]([C])C([C]OC([C])=O)([C]O1)[C];220.1093:[C]1=[C][C]([C])C2([C]OC([C])=O)[C]O[C][C]1[C]2[C];235.1309:[C](=[C])[C]1[C]2[C]=[C][C]C([C]OC([C])=O)([C]O1)[C]2[C];249.1485:[C](=[C])[C]1[C]2[C]=[C][C]([C])C([C]OC([C])=O)([C]O1)[C]2[C] 264.172544628 CNP0362349 C16H24O3 67.0532:[C5H8-H]+;87.0441:[C4H5O2+H]+H+;93.0708:[C7H9]+;95.0827:[C7H9+H]+H+;121.1006:[C9H13]+;123.0805:[C8H11O]+;123.1158:[C9H13+H]+H+;133.101:[C10H15-2H]+;134.1053:[C10H15-H]+;149.0952:[C10H15O-2H]+;150.0994:[C10H15O-H]+;151.1119:[C10H15O]+;173.1294:[C13H19-2H]+;177.125:[C12H16O]+H+;183.1382:[C11H17O2+H]+H+;203.1418:[C14H21O-2H]+;205.1581:[C14H21O]+;209.1179:[C12H17O3]+;220.1093:[C13H18O3-2H]+;235.1309:[C14H18O3]+H+;249.1485:[C15H21O3]+ UHFFFAOYSA JBTQEJHRGJHHHA 877.6583020900009 67.0532_220.6;87.0441_233.1;93.0708_195.6;95.0827_216.5;121.1006_328.8;123.0805_237.3;123.1158_212.3;133.101_499.5;134.1053_166.5;149.0952_457.9;150.0994_183.1;151.1119_541.1;173.1294_179.0;177.125_187.3;183.1382_499.5;203.1418_170.7;205.1581_362.1;209.1179_999.0;220.1093_353.8;235.1309_874.1;249.1485_387.1 21 43 891 891_CNP0362349 0.8141754939736804 0.7765986402585204 InChI=1S/C16H24O3/c1-4-19-14-5-10-8-18-9-13(10)15(17)12-7-16(2,3)6-11(12)14/h8-9,11-12,14-15,17H,4-7H2,1-3H3 696.0;720.0;2382.0;796.0;920.0;696.0;796.0;708.0;360.0;348.0;1256.0;1256.0;1256.0;1056.0;2151.0;1244.0;1044.0;1256.0;796.0 2 57.0693:[C]([C])([C])[C];67.0532:c([C])([c])[c][c];79.0206:c1([C])[c]o[c][c]1;95.0827:[C]1[C]C([C])([C])[C][C]1;105.0696:[C]1[C]C([C])([C])[C][C]1[C];121.1006:[C]1([C]C([C])([C])[C][C]1)[C][C];123.0805:[C]1([C]C([C])([C])[C][C]1)[C][O];123.1158:[C]1([C]C([C])([C])[C][C]1)[C][C];150.0994:[C]([C]C([C])([C])[C])([C])[C]([c][c])[O];151.1119:[C]1([C]C([C])([C])[C][C]1)[C]([C])O[C];153.053:c1([C][C]O[C])[c]o[c]c1[C][O];177.125:[c]1[c]o[c]c1[C][C]2[C]C([C])([C])[C][C]2;183.1382:[C]([C])O[C][C]1[C]C([C])([C])[C][C]1[C][O];203.1418:c12[C][C][C]3[C]C([C])([C])[C][C]3[C]c2[c]o[c]1;205.1581:c12[C][C][C]3[C]C([C])([C])[C][C]3[C]c2[c]o[c]1;209.1179:[C]([C])O[C]1[C]c2[c]o[c]c2[C]([C]([C])[C]1)[O];220.1093:c12[C][C]([C]3[C][C]([C])[C][C]3[C](c2[c]o[c]1)[O])[O];235.1309:c12[C][C]([C]3[C]C([C])([C])[C][C]3[C](c2[c]o[c]1)[O])[O];249.1485:c12[C][C]([C]3[C]C([C])([C])[C][C]3[C](c2[c]o[c]1)[O])O[C] 264.172544628 CNP0106362 C16H24O3 57.0693:[C4H8]+H+;67.0532:[C5H4+2H]+H+;79.0206:[C5H4O-H]+;95.0827:[C7H12-H]+;105.0696:[C8H11-2H]+;121.1006:[C9H15-2H]+;123.0805:[C8H13O-2H]+;123.1158:[C9H15]+;150.0994:[C10H15O-H]+;151.1119:[C10H17O-2H]+;153.053:[C8H9O3]+;177.125:[C12H14O+2H]+H+;183.1382:[C11H20O2-H]+;203.1418:[C14H18O]+H+;205.1581:[C14H18O+2H]+H+;209.1179:[C12H16O3]+H+;220.1093:[C13H16O3]+;235.1309:[C14H19O3]+;249.1485:[C15H21O3]+ UHFFFAOYSA LKVGLKSHOUPBIP 876.4672980086696 57.0693_749.2;67.0532_220.6;79.0206_183.1;95.0827_216.5;105.0696_582.8;121.1006_328.8;123.0805_237.3;123.1158_212.3;150.0994_183.1;151.1119_541.1;153.053_299.7;177.125_187.3;183.1382_499.5;203.1418_170.7;205.1581_362.1;209.1179_999.0;220.1093_353.8;235.1309_874.1;249.1485_387.1 19 43 891 891_CNP0106362 0.7327240221384667 0.7764611200069499 InChI=1S/C16H24O3/c1-10-9-19-16(18-4)6-5-12-8-13(17)7-11(2)15(12,3)14(10)16/h8,10-11,14H,5-7,9H2,1-4H3 1492.0;1492.0;1156.0;1056.0;1044.0;1144.0;1856.0;1144.0;1492.0;696.0;348.0;1539.0;1044.0;1439.0;696.0;1392.0;1539.0;1439.0;796.0;696.0;696.0;1492.0;1044.0;1060.0 2 57.0693:[C]([C])[C][C];67.0532:[C]([C])[C][C][C];87.0441:[C]([C])(O[C])O[C];93.0708:[C][C][C][C]([C])[C][C];95.0827:[C]([C])[C][C]([C])[C][C];105.0696:[C]1([C])[C][C][C]=[C][C]1[C];107.0499:[C]1[C]C([C]=[C][C]1[C])=O;121.1006:[C]1([C])[C][C][C]=C([C])[C]1[C];123.0805:[C]1([C])[C]C([C]=[C][C]1[C])=O;123.1158:[C][C]C(=[C])[C]([C])[C]([C])[C];133.101:[C][C]C1=[C][C][C][C]([C])[C]1[C];134.1053:[C][C]C1=[C][C][C][C]([C])[C]1[C];149.0952:[C][C]C1=[C]C([C][C]([C])[C]1[C])=O;150.0994:[C][C]C1=[C]C([C][C]([C])[C]1[C])=O;151.1119:[C][C]C1=[C]C([C][C]([C])[C]1[C])=O;153.053:[C]([C][C]=[C][C]=O)[C](O[C])O[C];177.125:[C]([C])[C]C1([C])[C]([C])[C]C([C]=C1[C])=O;183.1382:[C]1[C][C][C]([C])[C]2[C]([C])[C]OC12O[C];203.1418:[C]1[C]C(=[C])C([C])([C]([C])[C])[C]2[C]([C])[C]O[C]12;205.1581:[C]1[C]C(=[C])C([C])([C]([C])[C])[C]2[C]([C])[C]O[C]12;209.1179:[C]1[C]C(=[C][C]=O)[C]([C])[C]2[C][C]OC12O[C];220.1093:[C]1[C]C(=[C]C([C])=O)[C]([C])[C]2[C][C]OC12O[C];235.1309:[C]1[C]C2=[C]C([C][C]C2([C])[C]3[C][C]OC13O[C])=O;249.1485:[C]1[C]C2=[C]C([C][C]([C])C2([C])[C]3[C][C]OC13O[C])=O 264.172544628 CNP0120144 C16H24O3 57.0693:[C4H7+H]+H+;67.0532:[C5H8-H]+;87.0441:[C4H7O2]+;93.0708:[C7H11-2H]+;95.0827:[C7H12-H]+;105.0696:[C8H10-H]+;107.0499:[C7H7O]+;121.1006:[C9H12]+H+;123.0805:[C8H10O]+H+;123.1158:[C9H14]+H+;133.101:[C10H14-H]+;134.1053:[C10H14]+;149.0952:[C10H14O-H]+;150.0994:[C10H14O]+;151.1119:[C10H14O]+H+;153.053:[C8H10O3-H]+;177.125:[C12H17O]+;183.1382:[C11H17O2+H]+H+;203.1418:[C14H20O-H]+;205.1581:[C14H20O]+H+;209.1179:[C12H15O3+H]+H+;220.1093:[C13H17O3-H]+;235.1309:[C14H18O3]+H+;249.1485:[C15H21O3]+ UHFFFAOYSA HKQNDBGWZCGOEP 876.3120929940492 57.0693_749.2;67.0532_220.6;87.0441_233.1;93.0708_195.6;95.0827_216.5;105.0696_582.8;107.0499_179.0;121.1006_328.8;123.0805_237.3;123.1158_212.3;133.101_499.5;134.1053_166.5;149.0952_457.9;150.0994_183.1;151.1119_541.1;153.053_299.7;177.125_187.3;183.1382_499.5;203.1418_170.7;205.1581_362.1;209.1179_999.0;220.1093_353.8;235.1309_874.1;249.1485_387.1 24 43 891 891_CNP0120144 0.8291577024663794 0.7748648588075652 InChI=1S/C16H24O3/c1-5-10(2)15(18)19-14-7-6-11(3)16(4)9-12(17)8-13(14)16/h5,11,13-14H,6-9H2,1-4H3 448.0;1103.0;1539.0;1244.0;908.0;348.0;1060.0;1592.0;696.0;348.0;1244.0;1256.0;796.0;1056.0;1639.0;808.0;708.0;708.0;1044.0;460.0 2 57.0693:[C]([C])=[C][C];67.0532:[C]([C])=C([C])[C];79.0206:C1([C][C][C][C]1)=O;87.0441:C([C])(=[C])C(=O)[O];95.0827:[C][C][C]([C])[C]([C])[C];107.0499:C1([C][C]C([C])([C]1)[C])=O;121.1006:[C]1[C][C]([C])[C]([C])[C]([C])[C]1;123.0805:[C]([C])C1([C])[C]C([C][C]1)=O;123.1158:[C]1[C][C]([C])[C]([C])[C]([C])[C]1;134.1053:[C][C][C]([C])C1([C])[C][C][C][C]1;149.0952:[C]1[C][C]C2([C])[C]C([C][C]2[C]1)=O;150.0994:[C]1[C][C]C2([C])[C]C([C][C]2[C]1)=O;151.1119:[C]1[C][C]C2([C])[C]C([C][C]2[C]1)=O;153.053:C1([C][C]([C]O[C]=O)[C]([C])[C]1)=O;183.1382:[C]1[C][C]([C])C2([C])[C]C([C][C]2[C]1[O])=O;205.1581:[C]([C])=C([C])[C]O[C]1[C][C][C]([C])[C]([C])[C]1[C];209.1179:[C]1[C][C]([C])C2([C])[C]C([C][C]2[C]1O[C]=O)=O;220.1093:[C]1[C][C]([C])C2([C])[C]C([C][C]2[C]1OC([C])=O)=O;235.1309:[C]1[C][C]([C])C2([C])[C]C([C][C]2[C]1OC([C]=[C])=O)=O;249.1485:[C]1[C][C]([C])C2([C])[C]C([C][C]2[C]1OC(C([C])=[C])=O)=O 264.172544628 CNP0212434 C16H24O3 57.0693:[C4H7+H]+H+;67.0532:[C5H7]+;79.0206:[C5H5O-2H]+;87.0441:[C4H4O2+2H]+H+;95.0827:[C7H13-2H]+;107.0499:[C7H9O-2H]+;121.1006:[C9H15-2H]+;123.0805:[C8H12O-H]+;123.1158:[C9H15]+;134.1053:[C10H16-2H]+;149.0952:[C10H14O-H]+;150.0994:[C10H14O]+;151.1119:[C10H14O]+H+;153.053:[C8H9O3]+;183.1382:[C11H17O2+H]+H+;205.1581:[C14H22O-H]+;209.1179:[C12H17O3]+;220.1093:[C13H17O3-H]+;235.1309:[C14H18O3]+H+;249.1485:[C15H21O3]+ UHFFFAOYSA NTQLFJJSDMFFOW 874.5105565660751 57.0693_749.2;67.0532_220.6;79.0206_183.1;87.0441_233.1;95.0827_216.5;107.0499_179.0;121.1006_328.8;123.0805_237.3;123.1158_212.3;134.1053_166.5;149.0952_457.9;150.0994_183.1;151.1119_541.1;153.053_299.7;183.1382_499.5;205.1581_362.1;209.1179_999.0;220.1093_353.8;235.1309_874.1;249.1485_387.1 20 43 891 891_CNP0212434 0.7998952595106262 0.7740931236980277 InChI=1S/C16H24O3/c1-9(2)11-7-15(17)16(4,18)13-8-14(19-5)10(3)6-12(11)13/h6,8-9,11,15,17-18H,7H2,1-5H3 696.0;1672.0;1772.0;796.0;1256.0;2020.0;1920.0;2120.0;1144.0;1672.0;2020.0;1572.0;2020.0;1920.0;1144.0;1244.0;1572.0;696.0;1324.0;1156.0;1684.0;696.0;448.0;696.0;348.0 2 57.0693:[C]([C])([C])[C];67.0532:[C]([C])([C])[C][c];79.0206:[c]([c])c([c])O[C];87.0441:[C]([C])([C]([C])[O])[O];91.0542:c1([C])[c][c][c][c][c]1;93.0708:[C]([C])([C])[C]([C])[c][c];95.0827:[C]([C])([C])[C]([C])[c][c];105.0696:[C]([C])([C])[C]([C])c([c])[c];107.0499:[c]1[c][c][c][c]c1O[C];121.1006:[C]([C])([C])[C]([C])[c][c][c][C];123.0805:[C]([C])([C])[C]([C][C][O])[c][c];123.1158:[C]([C])([C])[C]([C])[c][c][c][C];133.101:[C]([C])([C])[C]([C])c([c][c][C])[c];134.1053:[C]([C])([C])[C]([C])c([c][c][C])[c];149.0952:c1([C])[c]c([C][C])[c][c]c1O[C];150.0994:c1([C])[c]c([C][C])[c][c]c1O[C];151.1119:[C]([C])([C])[C][c][c]c([C])[c]O[C];177.125:[C]([C])([C])[C]c1[c]c([C])c([c][c]1)O[C];183.1382:[C]([C])([C])[C]1[C][C](C([C])([c]c1[c])[O])[O];203.1418:[C]([C])([C])[C]c1[c]c([C])c([c]c1[C][C])O[C];205.1581:[C]([C])([C])[C]1[C][C]C([C])(c([c])c1[c][c][C])[O];209.1179:c1([C])[c][c]c([c]c1O[C])C([C])([C]([C])[O])[O];220.1093:c1([C])[c]c2[C][C][C](C([C])(c2[c]c1O[C])[O])[O];235.1309:c1([C])[c]c2[C]([C][C](C([C])(c2[c]c1O[C])[O])[O])[C];249.1485:[C]([C])[C]1[C][C](C([C])(c2[c]c(c([C])[c]c12)O[C])[O])[O] 264.172544628 CNP0393581 C16H24O3 57.0693:[C4H8]+H+;67.0532:[C5H8-H]+;79.0206:[C5H5O-2H]+;87.0441:[C4H8O2-H]+;91.0542:[C7H4+2H]+H+;93.0708:[C7H10-H]+;95.0827:[C7H10]+H+;105.0696:[C8H11-2H]+;107.0499:[C7H5O+H]+H+;121.1006:[C9H14-H]+;123.0805:[C8H12O-H]+;123.1158:[C9H14]+H+;133.101:[C10H14-H]+;134.1053:[C10H14]+;149.0952:[C10H11O+H]+H+;150.0994:[C10H11O+2H]+H+;151.1119:[C10H15O]+;177.125:[C12H16O]+H+;183.1382:[C11H17O2+H]+H+;203.1418:[C14H17O+H]+H+;205.1581:[C14H19O+H]+H+;209.1179:[C12H16O3]+H+;220.1093:[C13H17O3-H]+;235.1309:[C14H18O3]+H+;249.1485:[C15H21O3]+ UHFFFAOYSA SEGVFKZPKBQZRQ 873.6395782367679 57.0693_749.2;67.0532_220.6;79.0206_183.1;87.0441_233.1;91.0542_303.9;93.0708_195.6;95.0827_216.5;105.0696_582.8;107.0499_179.0;121.1006_328.8;123.0805_237.3;123.1158_212.3;133.101_499.5;134.1053_166.5;149.0952_457.9;150.0994_183.1;151.1119_541.1;177.125_187.3;183.1382_499.5;203.1418_170.7;205.1581_362.1;209.1179_999.0;220.1093_353.8;235.1309_874.1;249.1485_387.1 25 43 891 891_CNP0393581 0.7396163584753858 0.7729349289228725 InChI=1S/C16H24O3/c1-9-5-7-15(3)12(9)13-11(6-8-16(15,4)18)10(2)14(17)19-13/h10-11,13,18H,5-8H2,1-4H3 1060.0;1256.0;1392.0;1056.0;1492.0;960.0;796.0;696.0;1144.0;696.0;348.0;1056.0;1044.0;1256.0;1156.0;1056.0;1244.0;1144.0;796.0;1244.0;1168.0;1056.0;1404.0 2 57.0693:[C][C][C][C];67.0532:[C][C]C([C])=[C];87.0441:[C]([C])C(=O)O[C];93.0708:[C]1[C]C([C])=[C][C]1[C];95.0827:[C]1[C]C([C])=[C][C]1[C];121.1006:[C]1[C]C([C])=[C]C1([C])[C][C];123.0805:[C]1[C][C]=[C]C1([C])[C]([C])[O];123.1158:[C]1[C]C([C])=[C]C1([C])[C][C];133.101:[C]1[C]C([C])=[C]C1([C])[C]([C])[C];134.1053:[C]1[C]C([C])=[C]C1([C])[C]([C])[C];149.0952:[C]1[C][C]=[C]C1([C])C([C])([C][C])[O];150.0994:[C]1[C][C]=[C]C1([C])C([C])([C][C])[O];151.1119:[C]1[C]C([C])=[C]C1([C])C([C])([C])[O];153.053:[C]([C][C]1[C]C(=O)O[C]1)[C]([C])[O];173.1294:[C]1[C]C([C])=C2[C][C][C][C][C]([C])C12[C];177.125:[C]1[C][C]=C2[C][C][C][C]C([C])(C12[C])[O];183.1382:[C]([C][C][C]([C])[C]=O)C([C])([C]([C])[C])[O];203.1418:[C]1[C][C]=C2[C][C]([C][C]C([C])(C12[C])[O])[C][C];205.1581:[C]1[C][C]=C2[C][C]([C][C]C([C])(C12[C])[O])[C][C];209.1179:[C]1[C][C]2[C]([C])C(=O)O[C]2[C][C]([C])C1([C])[O];220.1093:[C]1[C][C]2[C]([C])C(=O)O[C]2C(=[C])[C]([C])C1([C])[O];235.1309:[C]1[C][C]=C2[C]3[C]([C][C]C([C])(C12[C])[O])[C]C(=O)O3;249.1485:[C]1[C][C]=C2[C]3[C]([C][C]C([C])(C12[C])[O])[C]([C])C(=O)O3 264.172544628 CNP0361547 C16H24O3 57.0693:[C4H7+H]+H+;67.0532:[C5H7]+;87.0441:[C4H5O2+H]+H+;93.0708:[C7H10-H]+;95.0827:[C7H10]+H+;121.1006:[C9H12]+H+;123.0805:[C8H11O]+;123.1158:[C9H12+2H]+H+;133.101:[C10H14-H]+;134.1053:[C10H14]+;149.0952:[C10H15O-2H]+;150.0994:[C10H15O-H]+;151.1119:[C10H16O-H]+;153.053:[C8H11O3-2H]+;173.1294:[C13H18-H]+;177.125:[C12H17O]+;183.1382:[C11H18O2]+H+;203.1418:[C14H21O-2H]+;205.1581:[C14H21O]+;209.1179:[C12H17O3]+;220.1093:[C13H17O3-H]+;235.1309:[C14H18O3]+H+;249.1485:[C15H21O3]+ UHFFFAOYSA KPANTTZNWNQAGE 872.3324424879721 57.0693_749.2;67.0532_220.6;87.0441_233.1;93.0708_195.6;95.0827_216.5;121.1006_328.8;123.0805_237.3;123.1158_212.3;133.101_499.5;134.1053_166.5;149.0952_457.9;150.0994_183.1;151.1119_541.1;153.053_299.7;173.1294_179.0;177.125_187.3;183.1382_499.5;203.1418_170.7;205.1581_362.1;209.1179_999.0;220.1093_353.8;235.1309_874.1;249.1485_387.1 23 43 891 891_CNP0361547 0.820881534526451 0.7663756848213227 InChI=1S/C16H24O3/c1-11(2)13(4)8-15(17)12(3)6-5-7-14-9-16(18)19-10-14/h6,9,13,15,17H,1,5,7-8,10H2,2-4H3 896.0;796.0;1256.0;1508.0;1244.0;808.0;708.0;1256.0;1432.0;1072.0;1044.0;972.0;908.0;808.0;1256.0;896.0;796.0;1520.0;1256.0;1320.0;1256.0;796.0;696.0;696.0;348.0 2 57.0693:[C]([C])=[C][C];67.0532:[C](=[C])[C]([C])[C];79.0206:[C]([C])[C]=[C][C]=O;87.0441:[C]([C])[C]O[C]=O;91.0542:[C]([C][C][C]=[C])=[C][C];93.0708:C(=[C])([C])[C]([C])[C][C];95.0827:C(=[C])([C])[C]([C])[C][C];105.0696:[C]([C][C]C(=[C])[C])=[C][C];107.0499:[C][C][C]C(=[C][C]=O)[C];121.1006:C(=[C])([C])[C]([C])[C][C][C][C];123.0805:[C]([C][C][C]=[C])=C([C])[C][O];123.1158:C(=[C])([C])[C]([C])[C][C][C][C];133.101:C(=[C])([C])[C]([C])[C][C]C([C])=[C];134.1053:C(=[C])([C])[C]([C])[C][C]C([C])=[C];149.0952:[C]([C][C]C(=[C])[C])=C([C])[C]([C])[O];150.0994:[C]([C])=C([C])[C]([C][C]([C])[C]=[C])[O];151.1119:[C]([C])=C([C])[C]([C][C]([C])[C]=[C])[O];173.1294:[C]([C][C][C])=C([C])[C][C][C]([C])C(=[C])[C];177.125:[C]([C][C]C(=[C])[C])=C([C])[C]([C][C][C])[O];183.1382:[C]([C][C][C][C][O])=C([C])[C]([C][C][C])[O];203.1418:[C]([C][C]C(=[C])[C])=C([C])[C]([C][C]([C])[C]=[C])[O];205.1581:[C]([C][C][C]=[C])=C([C])[C]([C][C]([C])C(=[C])[C])[O];209.1179:[C]([C][C]C1=[C]C(=O)O[C]1)=[C][C]([C][C][C])[O];235.1309:[C]([C][C]C1=[C]C(=O)O[C]1)=[C][C]([C][C]([C])[C]=[C])[O];249.1485:[C]([C][C]C1=[C]C(=O)O[C]1)=C([C])[C]([C][C]([C])[C]=[C])[O] 264.172544628 CNP0249112 C16H24O3 57.0693:[C4H6+2H]+H+;67.0532:[C5H8-H]+;79.0206:[C5H5O-2H]+;87.0441:[C4H4O2+2H]+H+;91.0542:[C7H9-2H]+;93.0708:[C7H10-H]+;95.0827:[C7H10]+H+;105.0696:[C8H11-2H]+;107.0499:[C7H8O-H]+;121.1006:[C9H14-H]+;123.0805:[C8H11O]+;123.1158:[C9H14]+H+;133.101:[C10H15-2H]+;134.1053:[C10H15-H]+;149.0952:[C10H15O-2H]+;150.0994:[C10H16O-2H]+;151.1119:[C10H16O-H]+;173.1294:[C13H19-2H]+;177.125:[C12H19O-2H]+;183.1382:[C11H18O2]+H+;203.1418:[C14H21O-2H]+;205.1581:[C14H22O-H]+;209.1179:[C12H16O3]+H+;235.1309:[C14H18O3]+H+;249.1485:[C15H21O3]+ UHFFFAOYSA PRBBTMOZJSVGSU 864.9296958739027 57.0693_749.2;67.0532_220.6;79.0206_183.1;87.0441_233.1;91.0542_303.9;93.0708_195.6;95.0827_216.5;105.0696_582.8;107.0499_179.0;121.1006_328.8;123.0805_237.3;123.1158_212.3;133.101_499.5;134.1053_166.5;149.0952_457.9;150.0994_183.1;151.1119_541.1;173.1294_179.0;177.125_187.3;183.1382_499.5;203.1418_170.7;205.1581_362.1;209.1179_999.0;235.1309_874.1;249.1485_387.1 25 43 891 891_CNP0249112 0.8237162869818392 0.7637539889278874 InChI=1S/C16H24O3/c1-10(17)12-9-15(2,3)7-11-8-16(11,4)13(12)6-14(18)19-5/h11H,6-9H2,1-5H3 696.0;796.0;1291.0;348.0;1244.0;1060.0;696.0;1244.0;1044.0;696.0;348.0;1320.0;1408.0;1044.0;796.0;1508.0;1044.0;1044.0;1044.0;796.0;1291.0;696.0;1508.0 2 57.0693:[C]([C])([C])[C];67.0532:[C]1([C])[C][C]1[C];79.0206:C([C])(C([C])=[C])=O;87.0441:[C][C]C(=O)O[C];93.0708:[C]1([C][C][C])[C][C]1[C];95.0827:[C]1([C][C][C])[C][C]1[C];107.0499:[C]1[C]C1([C])[C][C][C]=O;121.1006:[C]1([C][C]([C])[C])[C]C1([C])[C];123.0805:C([C])(C([C][C]([C])[C])=[C])=O;123.1158:[C]1([C]C([C])([C])[C])[C][C]1[C];134.1053:[C]1([C]C([C])([C])[C][C])[C][C]1[C];149.0952:C([C])(C([C])=[C]C1([C])[C][C]1[C])=O;150.0994:C([C])(C([C])=[C]C1([C])[C][C]1[C])=O;151.1119:C([C])(C([C]C([C])([C])[C])=[C][C])=O;153.053:C([C])(C([C])=[C][C]C(=O)O[C])=O;173.1294:[C]([C])C=1[C]C([C])([C])[C][C]2[C]C2([C])[C]1;177.125:[C]12[C]C([C])([C])[C]C([C]=O)=[C]C2([C])[C]1;183.1382:[C]1([C][C][C])[C]C1([C])[C][C]C(=O)O[C];203.1418:[C]12[C]C([C])([C])[C][C]=C([C][C]O[C])C2([C])[C]1;205.1581:C([C])(C=1[C]C([C])([C])[C][C]2[C]C2([C])C1[C])=O;209.1179:C([C])(C([C])=C([C]C(=O)O[C])C1([C])[C][C]1)=O;235.1309:[C]12[C][C]([C])[C]C([C]=O)=C([C]C(=O)O[C])C2([C])[C]1;249.1485:[C]12[C]C([C])([C])[C]C([C]=O)=C([C]C(=O)O[C])C2([C])[C]1 264.172544628 CNP0236791 C16H24O3 57.0693:[C4H8]+H+;67.0532:[C5H8-H]+;79.0206:[C5H5O-2H]+;87.0441:[C4H5O2+H]+H+;93.0708:[C7H11-2H]+;95.0827:[C7H11]+;107.0499:[C7H7O]+;121.1006:[C9H14-H]+;123.0805:[C8H11O]+;123.1158:[C9H16-H]+;134.1053:[C10H16-2H]+;149.0952:[C10H13O]+;150.0994:[C10H13O]+H+;151.1119:[C10H15O]+;153.053:[C8H10O3-H]+;173.1294:[C13H19-2H]+;177.125:[C12H16O]+H+;183.1382:[C11H16O2+2H]+H+;203.1418:[C14H21O-2H]+;205.1581:[C14H21O]+;209.1179:[C12H16O3]+H+;235.1309:[C14H18O3]+H+;249.1485:[C15H21O3]+ UHFFFAOYSA VYLMIBLQFMHGPL 861.9708563951796 57.0693_749.2;67.0532_220.6;79.0206_183.1;87.0441_233.1;93.0708_195.6;95.0827_216.5;107.0499_179.0;121.1006_328.8;123.0805_237.3;123.1158_212.3;134.1053_166.5;149.0952_457.9;150.0994_183.1;151.1119_541.1;153.053_299.7;173.1294_179.0;177.125_187.3;183.1382_499.5;203.1418_170.7;205.1581_362.1;209.1179_999.0;235.1309_874.1;249.1485_387.1 23 43 891 891_CNP0236791 0.8506556025405253 0.763470964835312 InChI=1S/C16H24O3/c1-9-5-8-16-10(2)12(14(18)19-4)13(17)15(16,3)7-6-11(9)16/h9,11,13,17H,5-8H2,1-4H3 696.0;1492.0;1156.0;348.0;1803.0;696.0;1492.0;1144.0;1392.0;696.0;348.0;1044.0;1492.0;1144.0;1856.0;1756.0;1044.0;1044.0;1044.0;1492.0;1244.0;1044.0 2 57.0693:[C][C][C][C];67.0532:[C]([C][C])[C][C];87.0441:[C]([C][C]O[C])[O];93.0708:[C]1[C][C][C]([C])[C]1[C];95.0827:[C]([C])([C])[C]([C])[C][C];121.1006:[C]1[C][C]2[C][C][C][C]2[C]1[C];123.0805:[C]1[C][C][C]([C])C1([C])[C][O];123.1158:[C]1[C][C]2[C][C][C][C]2[C]1[C];133.101:[C]1[C][C]C([C][C])([C][C])[C]1[C];134.1053:[C]1[C][C]C([C][C])([C][C])[C]1[C];149.0952:[C]1[C][C][C]2C([C])=[C][C](C12[C])[O];150.0994:[C]1[C][C][C]2C([C])=[C][C](C12[C])[O];151.1119:[C]1[C][C]2[C][C][C][C]2C1([C])[C][O];153.053:C([C])(=C([C][O])C(=O)O[C])[C][C];173.1294:[C]1[C][C]2[C]([C])[C][C]C2(C([C])=[C])[C]1[C];177.125:[C]1[C][C]C2([C][C])C([C])=[C][C](C12[C])[O];203.1418:[C]1[C][C]2[C]([C])[C][C]C2(C([C])=[C][C]=O)[C]1[C];205.1581:[C]1[C][C]2[C]([C])[C][C]C32C([C])=[C][C](C13[C])[O];209.1179:[C]1[C][C][C]2C([C])=C([C](C12[C])[O])C(=O)O[C];220.1093:[C]1[C][C]([C])[C]2C([C])=C([C](C12[C])[O])C(=O)O[C];235.1309:[C]1[C][C]2[C][C][C]C32[C]=C([C](C13[C])[O])C(=O)O[C];249.1485:[C]1[C][C]2[C][C][C]C32C([C])=C([C](C13[C])[O])C(=O)O[C] 264.172544628 CNP0261672 C16H24O3 57.0693:[C4H8]+H+;67.0532:[C5H8-H]+;87.0441:[C4H5O2+H]+H+;93.0708:[C7H10-H]+;95.0827:[C7H11]+;121.1006:[C9H13]+;123.0805:[C8H12O-H]+;123.1158:[C9H13+H]+H+;133.101:[C10H15-2H]+;134.1053:[C10H15-H]+;149.0952:[C10H13O]+;150.0994:[C10H13O]+H+;151.1119:[C10H15O]+;153.053:[C8H10O3-H]+;173.1294:[C13H19-2H]+;177.125:[C12H17O]+;203.1418:[C14H17O+H]+H+;205.1581:[C14H21O]+;209.1179:[C12H16O3]+H+;220.1093:[C13H17O3-H]+;235.1309:[C14H18O3]+H+;249.1485:[C15H21O3]+ UHFFFAOYSA DZFYCBVMBWCTAG 861.651436106717 57.0693_749.2;67.0532_220.6;87.0441_233.1;93.0708_195.6;95.0827_216.5;121.1006_328.8;123.0805_237.3;123.1158_212.3;133.101_499.5;134.1053_166.5;149.0952_457.9;150.0994_183.1;151.1119_541.1;153.053_299.7;173.1294_179.0;177.125_187.3;203.1418_170.7;205.1581_362.1;209.1179_999.0;220.1093_353.8;235.1309_874.1;249.1485_387.1 22 43 891 891_CNP0261672 0.8565383606832038 0.7630366905966276 InChI=1S/C16H24O3/c1-11-6-5-8-16(3)14(18)12(10-13(17)19-4)7-9-15(11,16)2/h10-11H,5-9H2,1-4H3 696.0;1592.0;1156.0;348.0;1156.0;696.0;1144.0;1492.0;696.0;348.0;1244.0;1308.0;796.0;1639.0;1044.0;1044.0;796.0;1392.0;960.0;1492.0 2 57.0693:[C]([C])[C][C];67.0532:[C]([C])([C])[C][C];79.0206:[C][C][C]=[C][C]=O;95.0827:[C]([C])[C]([C])[C]([C])[C];121.1006:[C]1[C][C][C]([C])C([C])([C])[C]1;123.0805:[C]1[C][C]C([C]([C])[C]1[C])=O;123.1158:[C]1[C][C][C]([C])[C]([C])[C]1[C];134.1053:[C]1[C][C]C([C])([C])[C]([C])[C]1[C];149.0952:[C]1[C]C(=[C])C(C([C])([C])[C]1[C])=O;150.0994:[C]1[C]C(=[C])C(C([C])([C])[C]1[C])=O;151.1119:[C]1[C][C]C([C])([C]=O)[C]([C])[C]1[C];153.053:[C](=[C]C(=O)O[C])C([C]([C])[C])=O;177.125:[C]1[C][C]C2([C])C([C][C][C]C2([C])[C]1)=O;183.1382:[C]([C][C]=[C]C(=O)O[C])[C]([C])[C]([C])[C];203.1418:[C]1[C][C][C]([C])C([C])([C][C][C]=[C][C]=O)[C]1[C];205.1581:[C]1[C][C]C2([C])C(C([C][C]C2([C])[C]1[C])=[C])=O;209.1179:[C]1[C]C(=[C]C(=O)O[C])C(C([C])([C])[C]1[C])=O;220.1093:[C]1[C][C]C([C])(C([C]=[C]C(=O)O[C])=O)[C]([C])[C]1;235.1309:[C]1[C][C]C2([C])C(C([C][C][C]2[C]1)=[C]C(=O)O[C])=O;249.1485:[C]1[C][C]C2([C])C(C([C][C]C2([C])[C]1)=[C]C(=O)O[C])=O 264.172544628 CNP0198126 C16H24O3 57.0693:[C4H8]+H+;67.0532:[C5H9-2H]+;79.0206:[C5H4O-H]+;95.0827:[C7H12-H]+;121.1006:[C9H15-2H]+;123.0805:[C8H10O]+H+;123.1158:[C9H16-H]+;134.1053:[C10H16-2H]+;149.0952:[C10H13O]+;150.0994:[C10H13O]+H+;151.1119:[C10H16O-H]+;153.053:[C8H9O3]+;177.125:[C12H17O]+;183.1382:[C11H17O2+H]+H+;203.1418:[C14H20O-H]+;205.1581:[C14H21O]+;209.1179:[C12H16O3]+H+;220.1093:[C13H17O3-H]+;235.1309:[C14H18O3]+H+;249.1485:[C15H21O3]+ UHFFFAOYSA CJQOKVDQHHONIF 861.1613152787335 57.0693_749.2;67.0532_220.6;79.0206_183.1;95.0827_216.5;121.1006_328.8;123.0805_237.3;123.1158_212.3;134.1053_166.5;149.0952_457.9;150.0994_183.1;151.1119_541.1;153.053_299.7;177.125_187.3;183.1382_499.5;203.1418_170.7;205.1581_362.1;209.1179_999.0;220.1093_353.8;235.1309_874.1;249.1485_387.1 20 43 891 891_CNP0198126 0.8518522766777858 0.7598603686204953 InChI=1S/C16H24O3/c1-10-7-13(19-4)9-16(3)6-5-12(8-14(10)16)11(2)15(17)18/h7,12-14H,2,5-6,8-9H2,1,3-4H3,(H,17,18) 1144.0;696.0;1044.0;696.0;1156.0;1508.0;1044.0;1244.0;1144.0;1044.0;696.0;348.0;1156.0;1156.0;1044.0;1044.0;1244.0;1144.0;1044.0;1056.0;1144.0;796.0;1144.0;796.0 2 57.0693:[C][C][C][C];67.0532:[C](=[C])[C]([C])[C];79.0206:C(=[C])([C][C])[C]=O;87.0441:[C]([C])[C]C(=O)[O];93.0708:[C]1[C][C][C][C][C]1[C];95.0827:[C]1[C][C][C][C][C]1[C];105.0696:C1([C])=[C][C][C][C]([C])[C]1;107.0499:[C][C][C]([C])C(=[C])[C]=O;121.1006:[C]1[C][C]([C][C][C]1[C])[C]=[C];123.0805:[C]1=[C][C]([C][C]([C])[C]1)O[C];123.1158:[C]1[C][C]([C][C][C]1[C])[C]=[C];133.101:[C]1[C][C]([C][C]C1([C])[C])[C]=[C];134.1053:[C]1[C][C]([C][C]C1([C])[C])[C]=[C];149.0952:[C]1[C][C]([C][C][C]1[C])C(=[C])[C]=O;150.0994:[C]([C])C1([C])[C][C]([C]=[C][C]1)O[C];151.1119:C1([C])=[C][C]([C]C([C])([C])[C]1)O[C];173.1294:[C]1[C][C]([C][C](C([C])=[C])C1([C])[C])[C]=[C];177.125:[C]1[C][C][C][C]2[C]=[C][C]([C]C12[C])O[C];203.1418:[C]1[C][C]([C][C]2[C]=[C][C]([C]C12[C])O[C])[C]=[C];205.1581:[C]1[C][C]([C][C]2C([C])=[C][C]([C][C]12)O[C])[C]=[C];209.1179:C([C])(=[C][C]O[C])[C][C][C]([C])C(=[C])C(=O)[O];220.1093:[C]1=[C][C]([C][C]([C])[C]1[C][C]C(=[C])C(=O)[O])O[C];235.1309:[C]1[C][C]([C][C]2[C]=[C][C]([C][C]12)O[C])C(=[C])C(=O)[O];249.1485:[C]1[C][C]([C][C]2[C]=[C][C]([C]C12[C])O[C])C(=[C])C(=O)[O] 264.172544628 CNP0025916 C16H24O3 57.0693:[C4H7+H]+H+;67.0532:[C5H6]+H+;79.0206:[C5H4O-H]+;87.0441:[C4H4O2+2H]+H+;93.0708:[C7H11-2H]+;95.0827:[C7H11]+;105.0696:[C8H10-H]+;107.0499:[C7H8O-H]+;121.1006:[C9H12]+H+;123.0805:[C8H11O]+;123.1158:[C9H12+2H]+H+;133.101:[C10H14-H]+;134.1053:[C10H14]+;149.0952:[C10H12O]+H+;150.0994:[C10H15O-H]+;151.1119:[C10H16O-H]+;173.1294:[C13H18-H]+;177.125:[C12H18O-H]+;203.1418:[C14H19O]+;205.1581:[C14H20O]+H+;209.1179:[C12H17O3]+;220.1093:[C13H17O3-H]+;235.1309:[C14H18O3]+H+;249.1485:[C15H21O3]+ UHFFFAOYSA XIHUKVRRMANBAH 857.576526179567 57.0693_749.2;67.0532_220.6;79.0206_183.1;87.0441_233.1;93.0708_195.6;95.0827_216.5;105.0696_582.8;107.0499_179.0;121.1006_328.8;123.0805_237.3;123.1158_212.3;133.101_499.5;134.1053_166.5;149.0952_457.9;150.0994_183.1;151.1119_541.1;173.1294_179.0;177.125_187.3;203.1418_170.7;205.1581_362.1;209.1179_999.0;220.1093_353.8;235.1309_874.1;249.1485_387.1 24 43 891 891_CNP0025916 0.8598365536153121 0.7568667712849529 InChI=1S/C16H24O3/c1-5-10(2)15(18)19-14-7-6-12-8-13(17)9-16(12,4)11(14)3/h5,11-12,14H,6-9H2,1-4H3 448.0;1103.0;1244.0;1539.0;908.0;348.0;1539.0;1060.0;1439.0;696.0;348.0;1244.0;1256.0;796.0;1056.0;1639.0;808.0;708.0;708.0;460.0 2 57.0693:[C]([C])=[C][C];67.0532:[C]([C])=C([C])[C];79.0206:[C]1[C]C([C][C]1)=O;87.0441:C([C])(=[C])C(=O)[O];93.0708:[C]1([C])[C][C][C][C]1[C];95.0827:[C]1([C])[C][C][C][C]1[C];107.0499:[C]1[C]C([C]C1([C])[C])=O;121.1006:[C]1[C][C]C([C])([C])[C]([C])[C]1;123.0805:[C]([C])C1([C])[C]C([C][C]1)=O;123.1158:[C]1[C][C]C([C])([C])[C]([C])[C]1;134.1053:[C][C][C]1[C][C][C]C1([C])[C][C];149.0952:[C]1[C][C]2[C]C([C]C2([C])[C][C]1)=O;150.0994:[C]1[C][C]2[C]C([C]C2([C])[C][C]1)=O;151.1119:[C]1[C][C]2[C]C([C]C2([C])[C][C]1)=O;183.1382:[C]1[C][C]2[C]C([C]C2([C])[C]([C])[C]1[O])=O;205.1581:[C]([C])=C([C])[C]O[C]1[C][C][C]C([C])([C])[C]1[C];209.1179:[C]1[C][C]2[C]C([C]C2([C])[C]([C])[C]1O[C]=O)=O;220.1093:[C]1[C][C]2[C]C([C]C2([C])[C]([C])[C]1OC([C])=O)=O;235.1309:[C]1[C][C]2[C]C([C]C2([C])[C]([C])[C]1OC([C]=[C])=O)=O;249.1485:[C]1[C][C]2[C]C([C]C2([C])[C]([C])[C]1OC(C([C])=[C])=O)=O 264.172544628 CNP0115474 C16H24O3 57.0693:[C4H7+H]+H+;67.0532:[C5H7]+;79.0206:[C5H5O-2H]+;87.0441:[C4H4O2+2H]+H+;93.0708:[C7H10-H]+;95.0827:[C7H10]+H+;107.0499:[C7H9O-2H]+;121.1006:[C9H15-2H]+;123.0805:[C8H12O-H]+;123.1158:[C9H15]+;134.1053:[C10H16-2H]+;149.0952:[C10H14O-H]+;150.0994:[C10H14O]+;151.1119:[C10H14O]+H+;183.1382:[C11H17O2+H]+H+;205.1581:[C14H22O-H]+;209.1179:[C12H17O3]+;220.1093:[C13H17O3-H]+;235.1309:[C14H18O3]+H+;249.1485:[C15H21O3]+ UHFFFAOYSA WXJJTQQUCSKWGC 854.1979596562786 57.0693_749.2;67.0532_220.6;79.0206_183.1;87.0441_233.1;93.0708_195.6;95.0827_216.5;107.0499_179.0;121.1006_328.8;123.0805_237.3;123.1158_212.3;134.1053_166.5;149.0952_457.9;150.0994_183.1;151.1119_541.1;183.1382_499.5;205.1581_362.1;209.1179_999.0;220.1093_353.8;235.1309_874.1;249.1485_387.1 20 43 891 891_CNP0115474 0.8005982578983619 0.7538379850697857 InChI=1S/C16H24O3/c1-10(17)13-8-15(3,4)6-12-7-16(12,5)14(13)9-19-11(2)18/h12H,6-9H2,1-5H3 696.0;796.0;1291.0;360.0;1244.0;1060.0;696.0;1244.0;1044.0;696.0;348.0;1408.0;1044.0;796.0;1508.0;1044.0;1044.0;1056.0;796.0;1291.0;696.0;1508.0 2 57.0693:[C]([C])([C])[C];67.0532:[C]1([C])[C][C]1[C];79.0206:C([C])(C([C])=[C])=O;87.0441:C([C])(=O)O[C][C];93.0708:[C]1([C][C][C])[C][C]1[C];95.0827:[C]1([C][C][C])[C][C]1[C];121.1006:[C]1([C][C]([C])[C])[C]C1([C])[C];123.0805:C([C])(C([C][C]([C])[C])=[C])=O;123.1158:[C]1([C]C([C])([C])[C])[C][C]1[C];134.1053:[C]1([C]C([C])([C])[C][C])[C][C]1[C];149.0952:C([C])(C([C])=[C]C1([C])[C][C]1[C])=O;150.0994:C([C])(C([C])=[C]C1([C])[C][C]1[C])=O;151.1119:C([C])(C([C]C([C])([C])[C])=[C][C])=O;153.053:C([C])(C([C])=[C][C]OC([C])=O)=O;173.1294:[C]([C])C=1[C]C([C])([C])[C][C]2[C]C2([C])[C]1;177.125:[C]12[C]C([C])([C])[C]C([C]=O)=[C]C2([C])[C]1;183.1382:[C]1([C][C]([C])[C])[C]C1([C])[C][C]O[C]=O;203.1418:[C]([C])O[C]C1=[C][C]C([C])([C])[C][C]2[C]C21[C];205.1581:C([C])(C=1[C]C([C])([C])[C][C]2[C]C2([C])C1[C])=O;209.1179:C([C])(C([C])=C([C]OC([C])=O)C1([C])[C][C]1)=O;235.1309:[C]12[C]C([C])([C])[C]C([C]=O)=C([C]O[C]=O)C2([C])[C]1;249.1485:C([C])(=O)O[C]C1=C([C]C([C])([C])[C][C]2[C]C21[C])[C]=O 264.172544628 CNP0185408 C16H24O3 57.0693:[C4H8]+H+;67.0532:[C5H8-H]+;79.0206:[C5H5O-2H]+;87.0441:[C4H5O2+H]+H+;93.0708:[C7H11-2H]+;95.0827:[C7H11]+;121.1006:[C9H14-H]+;123.0805:[C8H11O]+;123.1158:[C9H16-H]+;134.1053:[C10H16-2H]+;149.0952:[C10H13O]+;150.0994:[C10H13O]+H+;151.1119:[C10H15O]+;153.053:[C8H10O3-H]+;173.1294:[C13H19-2H]+;177.125:[C12H16O]+H+;183.1382:[C11H16O2+2H]+H+;203.1418:[C14H21O-2H]+;205.1581:[C14H21O]+;209.1179:[C12H16O3]+H+;235.1309:[C14H18O3]+H+;249.1485:[C15H21O3]+ UHFFFAOYSA QVZNWDPXVCEFOY 850.7796790507783 57.0693_749.2;67.0532_220.6;79.0206_183.1;87.0441_233.1;93.0708_195.6;95.0827_216.5;121.1006_328.8;123.0805_237.3;123.1158_212.3;134.1053_166.5;149.0952_457.9;150.0994_183.1;151.1119_541.1;153.053_299.7;173.1294_179.0;177.125_187.3;183.1382_499.5;203.1418_170.7;205.1581_362.1;209.1179_999.0;235.1309_874.1;249.1485_387.1 22 43 891 891_CNP0185408 0.8482121419543492 0.7528825114553119 InChI=1S/C16H24O3/c1-9-5-6-12(17)15(3)8-7-11-10(2)14(18)19-13(11)16(9,15)4/h10-13,17H,1,5-8H2,2-4H3 1492.0;1256.0;1156.0;1056.0;1492.0;796.0;1504.0;1144.0;1404.0;696.0;348.0;1056.0;1044.0;1256.0;1156.0;1056.0;1244.0;1144.0;796.0;1168.0;1056.0;1404.0 2 57.0693:[C]([C])[C][C];67.0532:[C]([C][C]=[C])[C];87.0441:[C]([C])C(=O)O[C];93.0708:[C][C]C(=[C])[C]([C])[C];95.0827:[C][C]C(=[C])[C]([C])[C];121.1006:[C]1[C]C(=[C])[C]([C])[C]([C])[C]1;123.0805:[C]1[C]C(=[C])[C]([C])[C][C]1[O];123.1158:[C]1[C]C(=[C])[C]([C])[C]([C])[C]1;133.101:[C]1[C]C(=[C])[C]([C])C([C])([C])[C]1;134.1053:[C]1[C]C(=[C])[C]([C])C([C])([C])[C]1;149.0952:[C]1[C]C(=[C])[C]([C])[C]([C][C])[C]1[O];150.0994:[C]1[C]C(=[C])[C]([C])[C]([C][C])[C]1[O];151.1119:[C]1[C]C(=[C])[C]([C])C([C])([C])[C]1[O];173.1294:[C]1[C]C(=[C])C2([C])[C][C][C][C]C2([C])[C]1;177.125:[C]1[C]C(=[C])C2([C])[C][C][C][C][C]2[C]1[O];183.1382:[C]([C])[C]([C]([C])[C][C][C][C]([C])[C]=O)[O];203.1418:[C]1[C]C(=[C])C2([C])[C][C]([C][C]C2([C])[C]1[O])[C];205.1581:[C]1[C]C(=[C])C2([C])[C][C]([C][C]C2([C])[C]1[O])[C];209.1179:[C]1[C][C]2[C]([C])C(=O)O[C]2[C]([C])C1([C])[C][O];220.1093:[C]1[C]C(=[C])C([C])([C]2[C][C]C(=O)O2)[C]([C])[C]1[O];235.1309:[C]1[C]C(=[C])C2([C])[C]3[C]([C][C][C]2[C]1[O])[C]C(=O)O3;249.1485:[C]1[C]C(=[C])C2([C])[C]3[C]([C][C]C2([C])[C]1[O])[C]C(=O)O3 264.172544628 CNP0170157 C16H24O3 57.0693:[C4H7+H]+H+;67.0532:[C5H5+H]+H+;87.0441:[C4H5O2+H]+H+;93.0708:[C7H10-H]+;95.0827:[C7H10]+H+;121.1006:[C9H12]+H+;123.0805:[C8H11O]+;123.1158:[C9H12+2H]+H+;133.101:[C10H14-H]+;134.1053:[C10H14]+;149.0952:[C10H15O-2H]+;150.0994:[C10H15O-H]+;151.1119:[C10H16O-H]+;173.1294:[C13H18-H]+;177.125:[C12H17O]+;183.1382:[C11H18O2]+H+;203.1418:[C14H21O-2H]+;205.1581:[C14H21O]+;209.1179:[C12H18O3-H]+;220.1093:[C13H17O3-H]+;235.1309:[C14H18O3]+H+;249.1485:[C15H21O3]+ UHFFFAOYSA GWYQLTDUSWYHRU 849.7013339008079 57.0693_749.2;67.0532_220.6;87.0441_233.1;93.0708_195.6;95.0827_216.5;121.1006_328.8;123.0805_237.3;123.1158_212.3;133.101_499.5;134.1053_166.5;149.0952_457.9;150.0994_183.1;151.1119_541.1;173.1294_179.0;177.125_187.3;183.1382_499.5;203.1418_170.7;205.1581_362.1;209.1179_999.0;220.1093_353.8;235.1309_874.1;249.1485_387.1 22 43 891 891_CNP0170157 0.7945429989604755 0.7445465164170629 InChI=1S/C16H24O3/c1-9-7-13(17)16-10(2)11(14(18)19-4)8-15(16,3)6-5-12(9)16/h8-10,12-13,17H,5-7H2,1-4H3 1144.0;1492.0;1156.0;348.0;1156.0;1508.0;1044.0;1144.0;1492.0;696.0;348.0;1656.0;1492.0;1656.0;1044.0;1044.0;1408.0;1308.0;796.0;1492.0;1244.0;1044.0 2 57.0693:[C]([C])[C][C];67.0532:[C]([C][C])[C][C];79.0206:[C]([C])C(=[C])[C]=O;87.0441:[C]([C])C(=O)O[C];95.0827:[C]([C][C][C][C])[C][C];121.1006:[C]1[C][C][C]([C][C])C1([C])[C];123.0805:[C]1[C][C][C]([C]([C])[O])[C]1[C];123.1158:[C]([C][C][C]([C])[C])[C]([C])[C];133.101:[C]1[C][C][C]2[C]([C])[C]=[C]C12[C];134.1053:[C]1[C][C][C]2[C]([C])[C]=[C]C12[C];149.0952:[C]1[C][C]2[C][C][C]([C]2C1([C])[C])[O];150.0994:[C]1[C][C]2[C][C][C]([C]2C1([C])[C])[O];151.1119:[C]1[C][C]2[C]([C])[C][C]([C]2[C]1[C])[O];153.053:[C]([C])(C(=[C])C(=O)O[C])[C][C][O];173.1294:[C]1[C][C]([C]([C])[C])[C]2[C]([C])[C]=[C]C12[C];177.125:[C]1[C][C]C2([C]([C])[C]=[C]C12[C])[C]([C])[O];203.1418:[C]1[C][C]([C]([C])[C])[C]2[C]([C])C(=[C]C12[C])[C]=O;205.1581:[C]1[C][C]2[C]([C])[C][C](C32[C]([C])[C]=[C]C13[C])[O];209.1179:[C]1([C])C(=[C]C([C])([C])[C]1[C]([C])[O])C(=O)O[C];220.1093:[C]1[C][C]2[C][C][C]([C]2C1([C])[C]=[C]C(=O)O[C])[O];235.1309:[C]1[C][C]2[C][C][C](C32[C]C(=[C]C13[C])C(=O)O[C])[O];249.1485:[C]1[C][C]2[C][C][C](C32[C]([C])C(=[C]C13[C])C(=O)O[C])[O] 264.172544628 CNP0299372 C16H24O3 57.0693:[C4H7+H]+H+;67.0532:[C5H8-H]+;79.0206:[C5H4O-H]+;87.0441:[C4H4O2+2H]+H+;95.0827:[C7H12-H]+;121.1006:[C9H13]+;123.0805:[C8H12O-H]+;123.1158:[C9H15]+;133.101:[C10H13]+;134.1053:[C10H13]+H+;149.0952:[C10H14O-H]+;150.0994:[C10H14O]+;151.1119:[C10H16O-H]+;153.053:[C8H10O3-H]+;173.1294:[C13H19-2H]+;177.125:[C12H17O]+;203.1418:[C14H17O+H]+H+;205.1581:[C14H21O]+;209.1179:[C12H17O3]+;220.1093:[C13H17O3-H]+;235.1309:[C14H18O3]+H+;249.1485:[C15H21O3]+ UHFFFAOYSA DNRAOJZIENMCLJ 840.2933505891765 57.0693_749.2;67.0532_220.6;79.0206_183.1;87.0441_233.1;95.0827_216.5;121.1006_328.8;123.0805_237.3;123.1158_212.3;133.101_499.5;134.1053_166.5;149.0952_457.9;150.0994_183.1;151.1119_541.1;153.053_299.7;173.1294_179.0;177.125_187.3;203.1418_170.7;205.1581_362.1;209.1179_999.0;220.1093_353.8;235.1309_874.1;249.1485_387.1 22 43 891 891_CNP0299372 0.842557096074849 0.7421250292110896 InChI=1S/C16H24O3/c1-10-8-11-4-7-16(19)13(18)5-6-15(16,3)14(11,2)9-12(10)17/h8,11-12,17,19H,4-7,9H2,1-3H3 1756.0;1056.0;1156.0;1056.0;1144.0;1044.0;1856.0;1144.0;1492.0;696.0;348.0;1156.0;1156.0;1056.0;796.0;1256.0;1156.0;1056.0;1592.0;1492.0;796.0;1056.0;1492.0 2 57.0693:[C]([C])[C][C];67.0532:C([C])(=[C])[C][C];87.0441:C([C])([C]([C])[O])=O;93.0708:[C][C][C]([C])[C]([C])[C];95.0827:[C]([C])[C]([C])[C]([C])[C];105.0696:C1([C])=[C][C][C]([C])[C][C]1;107.0499:[C]1[C]C([C]([C])[C]1[C])=O;121.1006:C1([C])=[C][C]([C])[C]([C])[C][C]1;123.0805:C1([C])=[C][C][C]([C])[C][C]1[O];123.1158:C1([C])=[C][C]([C])[C]([C])[C][C]1;133.101:[C][C][C]1[C]=C([C])[C][C][C]1[C];134.1053:[C][C][C]1[C]=C([C])[C][C][C]1[C];149.0952:C1([C])=[C][C]C([C])([C][C]1[O])[C][C];150.0994:C1([C])=[C][C]C([C])([C][C]1[O])[C][C];151.1119:[C][C][C]1[C]=C([C])[C]([C][C]1[C])[O];177.125:[C]1[C]C([C]2[C][C][C]C([C])([C])C12[C])=O;183.1382:[C]([C])C(C([C])=O)(C([C])([C])[C]([C])[C])[O];203.1418:[C]1[C][C]2[C]=C([C])[C][C]C2([C])C([C])([C])[C]1[O];205.1581:[C]1[C][C]2[C]=C([C])[C][C]C2([C])C([C])([C])[C]1[O];209.1179:[C]1[C]C(C2([C][C][C][C]([C][C][O])C12[C])[O])=O;220.1093:[C]1[C]C([C](C1([C])C2([C])[C][C]([C]=[C][C]2)[O])[O])=O;235.1309:[C]1[C]C(C2([C][C][C]3[C]=[C][C]([C][C]3C12[C])[O])[O])=O;249.1485:[C]1[C]C(C2([C][C][C]3[C]=[C][C]([C]C3([C])C12[C])[O])[O])=O 264.172544628 CNP0228575 C16H24O3 57.0693:[C4H7+H]+H+;67.0532:[C5H6]+H+;87.0441:[C4H5O2+H]+H+;93.0708:[C7H11-2H]+;95.0827:[C7H12-H]+;105.0696:[C8H10-H]+;107.0499:[C7H8O-H]+;121.1006:[C9H12]+H+;123.0805:[C8H12O-H]+;123.1158:[C9H12+2H]+H+;133.101:[C10H14-H]+;134.1053:[C10H14]+;149.0952:[C10H15O-2H]+;150.0994:[C10H15O-H]+;151.1119:[C10H16O-H]+;177.125:[C12H16O]+H+;183.1382:[C11H17O2+H]+H+;203.1418:[C14H20O-H]+;205.1581:[C14H20O]+H+;209.1179:[C12H17O3]+;220.1093:[C13H17O3-H]+;235.1309:[C14H18O3]+H+;249.1485:[C15H21O3]+ UHFFFAOYSA XUIVUOMONAAENH 837.5604661382387 57.0693_749.2;67.0532_220.6;87.0441_233.1;93.0708_195.6;95.0827_216.5;105.0696_582.8;107.0499_179.0;121.1006_328.8;123.0805_237.3;123.1158_212.3;133.101_499.5;134.1053_166.5;149.0952_457.9;150.0994_183.1;151.1119_541.1;177.125_187.3;183.1382_499.5;203.1418_170.7;205.1581_362.1;209.1179_999.0;220.1093_353.8;235.1309_874.1;249.1485_387.1 23 43 891 891_CNP0228575 0.8433633570201868 0.7399444097616885 InChI=1S/C16H24O3/c1-10(2)16-7-6-11(3)13-5-4-12(8-14(13)16)9-18-15(17)19-16/h8,10-11,13-14H,4-7,9H2,1-3H3 696.0;1268.0;1392.0;808.0;696.0;1404.0;448.0;1392.0;696.0;348.0;1392.0;1504.0;1392.0;1492.0;1504.0;1404.0;1404.0;1256.0;1068.0;1404.0 2 57.0693:[C][C][C][C];67.0532:[C][C][C]=[C][C];93.0708:C([C])(=[C][C][C][C])[C];95.0827:[C]([C][C]=[C])[C][C][C];121.1006:[C]([C])([C])[C]([C])[C][C]=[C][C];123.0805:[C]([C]C(=[C])[C][O])[C][C][C];123.1158:[C]([C][C]=[C])[C][C]([C])[C][C];134.1053:[C][C][C]([C])[C]([C])[C][C]=[C][C];150.0994:[C]([C])([C])[C]([C])[C][C]=C([C])[C][O];151.1119:[C]([C])([C])[C]([C])[C][C]=C([C])[C][O];153.053:C([C])(=[C][C][C][C])[C]OC(=O)[O];173.1294:[C]1[C][C]=[C][C]2[C]1[C]([C])[C][C][C]2[C][C];177.125:[C]1[C]C(=[C][C]2[C]1[C]([C])[C][C][C]2[O])[C];183.1382:[C]([C][C]([C])[C][C])[C]([C]([C])[C])O[C]=O;203.1418:[C]1[C]C(=[C][C]2[C]1[C]([C])[C][C]C2([C][C])[O])[C];205.1581:[C]1[C][C]=[C][C]2[C]1[C]([C])[C][C]C2([C]([C])[C])[O];209.1179:[C]1[C]C2=[C][C]([C]1)[C]([C]([C])[C])OC(=O)O[C]2;220.1093:[C]1[C]C2=[C][C]3[C]1[C]([C])[C][C][C]3OC(=O)O[C]2;235.1309:[C]1[C]C2=[C][C]3[C]1[C]([C])[C][C]C3([C])OC(=O)O[C]2;249.1485:[C]1[C]C2=[C][C]3[C]1[C]([C])[C][C]C3([C][C])OC(=O)O[C]2 264.172544628 CNP0255167 C16H24O3 57.0693:[C4H8]+H+;67.0532:[C5H6]+H+;93.0708:[C7H9]+;95.0827:[C7H10]+H+;121.1006:[C9H13]+;123.0805:[C8H12O-H]+;123.1158:[C9H14]+H+;134.1053:[C10H15-H]+;150.0994:[C10H15O-H]+;151.1119:[C10H15O]+;153.053:[C8H9O3]+;173.1294:[C13H19-2H]+;177.125:[C12H17O]+;183.1382:[C11H18O2]+H+;203.1418:[C14H21O-2H]+;205.1581:[C14H22O-H]+;209.1179:[C12H16O3]+H+;220.1093:[C13H17O3-H]+;235.1309:[C14H18O3]+H+;249.1485:[C15H21O3]+ UHFFFAOYSA QYBYAPRLUIGWLI 835.099424439575 57.0693_749.2;67.0532_220.6;93.0708_195.6;95.0827_216.5;121.1006_328.8;123.0805_237.3;123.1158_212.3;134.1053_166.5;150.0994_183.1;151.1119_541.1;153.053_299.7;173.1294_179.0;177.125_187.3;183.1382_499.5;203.1418_170.7;205.1581_362.1;209.1179_999.0;220.1093_353.8;235.1309_874.1;249.1485_387.1 20 43 891 891_CNP0255167 0.7735498160271627 0.7390017721935496 InChI=1S/C16H24O3/c1-10-13(17)7-6-11-8-14(18)12(9-16(10,11)4)15(2,3)19-5/h8-10,13,17H,6-7H2,1-5H3 1256.0;1156.0;1056.0;1056.0;1520.0;1044.0;1492.0;1144.0;1392.0;696.0;348.0;1520.0;1144.0;1056.0;1044.0;1256.0;1320.0;1320.0;1056.0;1060.0;960.0;1191.0;1392.0 2 57.0693:[C]([C])[C][C];67.0532:[C](=[C])[C]([C])[C];79.0206:[C]([C][C]([C])[C])=O;93.0708:[C]([C])[C]([C])C([C])=[C];95.0827:[C]([C])[C]([C])C([C])=[C];105.0696:[C]1[C][C][C]([C])[C]([C])[C]1;107.0499:[C]1=[C]C([C]=[C][C]1[C])=O;121.1006:[C]1[C]C(=[C])[C]([C])[C]([C])[C]1;123.0805:[C]1[C]C(=[C])[C]([C])[C][C]1[O];123.1158:[C]1[C]C(=[C])[C]([C])[C]([C])[C]1;133.101:[C]1[C]C(=[C])C([C])([C])[C]([C])[C]1;134.1053:[C]1[C]C(=[C])C([C])([C])[C]([C])[C]1;149.0952:[C]1[C]C(=[C][C]=O)[C]([C])[C]([C])[C]1;150.0994:[C]1[C]C(=[C])C([C])([C])[C]([C])[C]1[O];151.1119:[C]1[C]C(=[C])C([C])([C])[C]([C])[C]1[O];177.125:[C]1[C]C2=[C][C][C]=[C]C2([C])[C]([C])[C]1[O];183.1382:[C]([C])([C][O])[C]([C])[C]=[C]C([C])([C])O[C];203.1418:[C][C]C1=[C]C(C(=[C]C1([C])[C][C])[C]([C])[C])=O;205.1581:[C]1[C]C(=[C])C([C])([C]=[C][C]([C])[C])[C]([C])[C]1[O];209.1179:[C]([C][C]=[C]C(C(=[C])C([C])([C])O[C])=O)[C][O];220.1093:[C]1=[C]C(C(=[C]C1([C])[C][C][O])C([C])([C])O[C])=O;235.1309:[C]1[C]C2=[C]C(C(=[C]C2([C])[C][C]1[O])[C]([C])O[C])=O;249.1485:[C]1[C]C2=[C]C(C(=[C]C2([C])[C][C]1[O])C([C])([C])O[C])=O 264.172544628 CNP0077398 C16H24O3 57.0693:[C4H6+2H]+H+;67.0532:[C5H6]+H+;79.0206:[C5H5O-2H]+;93.0708:[C7H10-H]+;95.0827:[C7H10]+H+;105.0696:[C8H11-2H]+;107.0499:[C7H5O+H]+H+;121.1006:[C9H12]+H+;123.0805:[C8H11O]+;123.1158:[C9H12+2H]+H+;133.101:[C10H13]+;134.1053:[C10H13]+H+;149.0952:[C10H12O]+H+;150.0994:[C10H15O-H]+;151.1119:[C10H15O]+;177.125:[C12H15O+H]+H+;183.1382:[C11H19O2]+;203.1418:[C14H17O+H]+H+;205.1581:[C14H20O]+H+;209.1179:[C12H17O3]+;220.1093:[C13H17O3-H]+;235.1309:[C14H18O3]+H+;249.1485:[C15H21O3]+ UHFFFAOYSA BPKIRHCZBVPYKX 834.0355660196411 57.0693_749.2;67.0532_220.6;79.0206_183.1;93.0708_195.6;95.0827_216.5;105.0696_582.8;107.0499_179.0;121.1006_328.8;123.0805_237.3;123.1158_212.3;133.101_499.5;134.1053_166.5;149.0952_457.9;150.0994_183.1;151.1119_541.1;177.125_187.3;183.1382_499.5;203.1418_170.7;205.1581_362.1;209.1179_999.0;220.1093_353.8;235.1309_874.1;249.1485_387.1 23 43 891 891_CNP0077398 0.8279538516032627 0.7389752124571288 InChI=1S/C16H24O3/c1-2-3-4-5-6-7-8-9-10-13(17)16-14(18)11-12-15(16)19/h11-12,18H,2-10H2,1H3 348.0;1520.0;808.0;1320.0;448.0;448.0;348.0;908.0;348.0;1408.0;1508.0;1408.0;448.0;1144.0 2 57.0693:[C]([C])[C][C];79.0206:[C]1=[C][C]=[C]C1=O;102.9707:[C]1=[C][C]=C([C]=O)C1=O;123.0805:[C]([C])[C][C][C][C]C([C])=O;150.0994:[C]([C])[C][C][C][C][C][C]C([C])=O;151.1119:[C]([C])[C][C][C][C][C][C]C([C])=O;153.053:[C]([C])C(C1=C([C]=[C]C1=O)[O])=O;183.1382:[C]([C])[C][C][C][C][C][C]C([C]=[C][O])=O;203.1418:[C]([C])[C][C][C][C][C][C][C][C]C([C]=[C][C])=O;205.1581:[C]([C])[C][C][C][C][C][C][C][C]C([C]=[C][C])=O;209.1179:[C]([C])[C][C][C][C]C(C1=C([C]=[C]C1=O)[O])=O;220.1093:[C]([C])[C][C][C][C][C]C(C1=C([C]=[C]C1=O)[O])=O;235.1309:[C]([C])[C][C][C][C][C][C]C(C1=C([C]=[C]C1=O)[O])=O;249.1485:[C]([C])[C][C][C][C][C][C][C]C(C1=C([C]=[C]C1=O)[O])=O 264.172544628 CNP0274477 C16H24O3 57.0693:[C4H9]+;79.0206:[C5HO+H]+H+;102.9707:[C6HO2-2H]+;123.0805:[C8H12O-H]+;150.0994:[C10H16O-2H]+;151.1119:[C10H16O-H]+;153.053:[C8H7O3+H]+H+;183.1382:[C11H17O2+H]+H+;203.1418:[C14H21O-2H]+;205.1581:[C14H21O]+;209.1179:[C12H15O3+H]+H+;220.1093:[C13H17O3-H]+;235.1309:[C14H19O3]+;249.1485:[C15H21O3]+ UHFFFAOYSA XWGJQTPQMMCMGQ 834.0055907670335 57.0693_749.2;79.0206_183.1;102.9707_274.7;123.0805_237.3;150.0994_183.1;151.1119_541.1;153.053_299.7;183.1382_499.5;203.1418_170.7;205.1581_362.1;209.1179_999.0;220.1093_353.8;235.1309_874.1;249.1485_387.1 14 43 891 891_CNP0274477 0.8114794347155514 0.7369024165036003 InChI=1S/C16H24O3/c1-14(18)7-5-12-11(10-14)4-9-16(3)15(12,2)8-6-13(17)19-16/h4,9,11-12,18H,5-8,10H2,1-3H3 1256.0;1156.0;1168.0;808.0;1492.0;1392.0;1156.0;1144.0;1056.0;696.0;348.0;1504.0;1056.0;1044.0;1256.0;1504.0;1404.0;1504.0;1404.0;1404.0;1168.0;1056.0;1404.0 2 57.0693:[C]([C])([C])[C];67.0532:[C]([C])[C]([C])[C];87.0441:C([C])(=O)O[C][C];93.0708:[C]1[C][C][C][C][C]1[C];95.0827:[C]1[C][C][C][C][C]1[C];105.0696:[C]1=[C][C][C][C]([C])[C]1[C];121.1006:[C]1[C][C][C]([C]=[C])[C][C]1[C];123.0805:[C]1[C][C][C]([C]=[C])[C][C]1[O];123.1158:[C]1[C][C][C]([C]=[C])[C][C]1[C];133.101:[C]1=[C][C]([C])[C]([C])[C]([C])[C]1[C];134.1053:[C]1=[C][C]([C])[C]([C])[C]([C])[C]1[C];149.0952:[C]1=[C][C]([C])[C]([C])[C]([C])C1([C])[O];150.0994:[C]1=[C][C]([C])[C]([C])[C]([C])C1([C])[O];151.1119:[C]1=[C][C]([C])[C]([C])[C]([C])C1([C])[O];173.1294:[C]1[C][C]2[C]([C]=[C][C]([C])[C]2[C])[C][C]1[C];177.125:[C]1[C][C]2[C]([C]=[C][C]([C])[C]2[C])[C][C]1[O];183.1382:[C]([C][C][C]([C])[C][C][C]=O)C([C])([C])[O];203.1418:[C]1[C][C]2[C]([C]=[C]C([C])(C2([C])[C])[O])[C][C]1[C];205.1581:[C]1[C][C]2[C]([C]=[C][C]([C])C2([C])[C])[C]C1([C])[O];209.1179:[C](=[C][C]([C]C([C])([C])[O])[C][C])[C]([C])O[C]=O;220.1093:[C]1[C]C(=O)OC2([C])[C]=[C][C]([C][C][O])[C]C12[C];235.1309:[C]1[C][C]2[C]([C]=[C]C3([C])[C]2[C][C]C(=O)O3)[C][C]1[O];249.1485:[C]1[C][C]2[C]([C]=[C]C3([C])C2([C])[C][C]C(=O)O3)[C][C]1[O] 264.172544628 CNP0073066 C16H24O3 57.0693:[C4H6+2H]+H+;67.0532:[C5H8-H]+;87.0441:[C4H5O2+H]+H+;93.0708:[C7H10-H]+;95.0827:[C7H10]+H+;105.0696:[C8H10-H]+;121.1006:[C9H12]+H+;123.0805:[C8H11O]+;123.1158:[C9H12+2H]+H+;133.101:[C10H14-H]+;134.1053:[C10H14]+;149.0952:[C10H14O-H]+;150.0994:[C10H14O]+;151.1119:[C10H14O]+H+;173.1294:[C13H18-H]+;177.125:[C12H17O]+;183.1382:[C11H18O2]+H+;203.1418:[C14H20O-H]+;205.1581:[C14H22O-H]+;209.1179:[C12H17O3]+;220.1093:[C13H17O3-H]+;235.1309:[C14H18O3]+H+;249.1485:[C15H21O3]+ UHFFFAOYSA PVEDCQZJTQKQDQ 831.6662383982119 57.0693_749.2;67.0532_220.6;87.0441_233.1;93.0708_195.6;95.0827_216.5;105.0696_582.8;121.1006_328.8;123.0805_237.3;123.1158_212.3;133.101_499.5;134.1053_166.5;149.0952_457.9;150.0994_183.1;151.1119_541.1;173.1294_179.0;177.125_187.3;183.1382_499.5;203.1418_170.7;205.1581_362.1;209.1179_999.0;220.1093_353.8;235.1309_874.1;249.1485_387.1 23 43 891 891_CNP0073066 0.8271432770823255 0.7343072695066303 InChI=1S/C16H24O3/c1-15-7-5-12-9-11(10-17)3-4-13(12)16(15,2)14(18)6-8-19-15/h5,7,11-13,17H,3-4,6,8-10H2,1-2H3 1144.0;1156.0;1156.0;1044.0;1404.0;1508.0;1156.0;1144.0;1056.0;696.0;348.0;1244.0;1056.0;1404.0;1256.0;1504.0;1404.0;1404.0;1392.0;1392.0;1068.0;1056.0;1392.0 2 57.0693:[C][C][C][C];67.0532:[C][C][C]([C])[C];91.0542:[C]1[C][C][C][C]([C])[C]1;93.0708:[C]1[C][C]([C][C][C]1)[C];95.0827:[C]1[C][C]([C][C][C]1)[C];105.0696:[C]1[C][C][C][C]([C]=[C])[C]1;121.1006:[C]1[C][C]([C][C]([C]=[C])[C]1)[C];123.0805:[C]1=[C][C][C][C]([C])C1([C])[O];123.1158:[C]1[C][C]([C][C]([C]=[C])[C]1)[C];133.101:[C]1=[C][C]([C])[C]([C])[C]([C])[C]1[C];134.1053:[C]1=[C][C]([C])[C]([C])[C]([C])[C]1[C];149.0952:[C]1=[C][C][C]([C])C([C])([C]=O)[C]1[C];150.0994:[C]1=[C][C][C][C]([C])C1([C])O[C][C];151.1119:[C]1=[C][C][C][C]([C])C1([C])O[C][C];173.1294:[C]1[C][C]([C][C]2[C]=[C][C]([C])[C]([C])[C]12)[C];177.125:[C]1[C][C][C][C]2[C]=[C]C([C])([C]([C])[C]12)[O];183.1382:[C](=[C][C][C][C]([C])[C][O])[C]([C])O[C][C];203.1418:[C]1[C][C]([C][C]2[C]=[C]C([C])([C]([C])[C]12)O[C])[C];205.1581:[C]1[C][C][C][C]2[C]=[C]C([C])([C]([C])[C]12)O[C][C];209.1179:[C]1=[C][C]([C][C][C][O])[C]C([C])([C]=O)C1([C])[O];220.1093:[C]1=[C][C]([C][C][C][O])[C]C2([C])C([C][C]O[C]12)=O;235.1309:[C]1[C][C]([C][C]2[C]=[C][C]3[C]([C]12)C([C][C]O3)=O)[C][O];249.1485:[C]1[C][C]([C][C]2[C]=[C][C]3C([C])([C]12)C([C][C]O3)=O)[C][O] 264.172544628 CNP0250464 C16H24O3 57.0693:[C4H7+H]+H+;67.0532:[C5H8-H]+;91.0542:[C7H9-2H]+;93.0708:[C7H10-H]+;95.0827:[C7H10]+H+;105.0696:[C8H11-2H]+;121.1006:[C9H12]+H+;123.0805:[C8H10O]+H+;123.1158:[C9H12+2H]+H+;133.101:[C10H14-H]+;134.1053:[C10H14]+;149.0952:[C10H12O]+H+;150.0994:[C10H14O]+;151.1119:[C10H14O]+H+;173.1294:[C13H17]+;177.125:[C12H17O]+;183.1382:[C11H18O2]+H+;203.1418:[C14H20O-H]+;205.1581:[C14H21O]+;209.1179:[C12H16O3]+H+;220.1093:[C13H17O3-H]+;235.1309:[C14H18O3]+H+;249.1485:[C15H21O3]+ UHFFFAOYSA KWZDAZLEQWOPGV 828.7373619381494 57.0693_749.2;67.0532_220.6;91.0542_303.9;93.0708_195.6;95.0827_216.5;105.0696_582.8;121.1006_328.8;123.0805_237.3;123.1158_212.3;133.101_499.5;134.1053_166.5;149.0952_457.9;150.0994_183.1;151.1119_541.1;173.1294_179.0;177.125_187.3;183.1382_499.5;203.1418_170.7;205.1581_362.1;209.1179_999.0;220.1093_353.8;235.1309_874.1;249.1485_387.1 23 43 891 891_CNP0250464 0.8468570475816363 0.7329363124673643 InChI=1S/C16H24O3/c1-10-6-15(18-5)16(17,11(2)9-19-15)13-8-14(3,4)7-12(10)13/h10,17H,2,6-9H2,1,3-5H3 696.0;1392.0;1168.0;1404.0;1044.0;696.0;796.0;696.0;1144.0;696.0;348.0;1244.0;796.0;1392.0;696.0;1392.0;1392.0;1392.0;1244.0;1044.0;1604.0 2 57.0693:[C]([C])([C])[C];67.0532:[C]([C])([C])[C]=[C];87.0441:[C]([C])(O[C])O[C];93.0708:[C]=1[C]C([C])([C])[C][C]1;95.0827:[C]=1[C]C([C])([C])[C][C]1;105.0696:C=1([C]C([C])([C])[C][C]1)[C];121.1006:[C]([C])C=1[C]C([C])([C])[C][C]1;123.0805:[C]=1[C]C([C])([C])[C]C1[C][O];123.1158:[C]([C])C=1[C]C([C])([C])[C][C]1;149.0952:[C](=[C])[C](C([C]C([C])([C])[C])=[C])[O];150.0994:[C](=[C])[C](C([C]C([C])([C])[C])=[C])[O];151.1119:[C]([C])[C]=C([C]C([C])([C])[C])[C][O];153.053:[C][C]C1([C](C(=[C])[C]O1)[O])O[C];177.125:[C]([C])C=1[C]C([C])([C])[C]C1[C]([C]=[C])[O];183.1382:[C]=1[C]C([C])([C])[C]C1[C]([C]([C])O[C])[O];203.1418:[C]1([C])[C][C]C([C]=[C])(C=2[C]C([C])([C])[C]C12)[O];205.1581:[C]([C])([C])[C]=C([C]C([C])([C])[C])[C](C(=[C])[C])[O];209.1179:[C]1([C])[C]C2(C(C(=[C])[C]O2)(C([C])=[C]1)[O])O[C];220.1093:C1(=[C])[C]OC([C])(C1(C=2[C][C]([C])[C][C]2)[O])O[C];235.1309:[C]1[C]C2(C(C(=[C])[C]O2)(C=3[C][C]([C])[C]C13)[O])O[C];249.1485:[C]1[C]C2(C(C(=[C])[C]O2)(C=3[C]C([C])([C])[C]C13)[O])O[C] 264.172544628 CNP0357820 C16H24O3 57.0693:[C4H8]+H+;67.0532:[C5H6]+H+;87.0441:[C4H7O2]+;93.0708:[C7H10-H]+;95.0827:[C7H10]+H+;105.0696:[C8H11-2H]+;121.1006:[C9H14-H]+;123.0805:[C8H11O]+;123.1158:[C9H14]+H+;149.0952:[C10H13O]+;150.0994:[C10H13O]+H+;151.1119:[C10H15O]+;153.053:[C8H11O3-2H]+;177.125:[C12H17O]+;183.1382:[C11H16O2+2H]+H+;203.1418:[C14H17O+H]+H+;205.1581:[C14H21O]+;209.1179:[C12H16O3]+H+;220.1093:[C13H17O3-H]+;235.1309:[C14H18O3]+H+;249.1485:[C15H21O3]+ UHFFFAOYSA AZRNIYBMPDJCCN 827.1901032261185 57.0693_749.2;67.0532_220.6;87.0441_233.1;93.0708_195.6;95.0827_216.5;105.0696_582.8;121.1006_328.8;123.0805_237.3;123.1158_212.3;149.0952_457.9;150.0994_183.1;151.1119_541.1;153.053_299.7;177.125_187.3;183.1382_499.5;203.1418_170.7;205.1581_362.1;209.1179_999.0;220.1093_353.8;235.1309_874.1;249.1485_387.1 21 43 891 891_CNP0357820 0.7799373104877012 0.7322266253573952 InChI=1S/C16H24O3/c1-10-6-5-8-16-9-7-12(17)13(15(10,16)3)11(2)14(18-4)19-16/h5,8,10-11,13-14H,6-7,9H2,1-4H3 1060.0;808.0;796.0;708.0;808.0;960.0;1504.0;1144.0;1392.0;696.0;348.0;1504.0;1404.0;1404.0;1504.0;1504.0;1492.0;1392.0;1392.0;1492.0;708.0;1392.0 2 57.0693:[C]([C])[C][C];67.0532:[C]([C]=[C])[C][C];87.0441:[C]([C])[C](O[C])[O];93.0708:[C]([C]=[C][C][C])[C][C];95.0827:[C]([C]=[C])[C]([C])[C][C];107.0499:[C][C]=[C][C][C][C][C]=O;121.1006:[C](=[C])[C]([C])[C]([C])[C]([C])[C];123.0805:[C](=[C])[C]([C]([C])[C]([C])[C])[O];123.1158:[C](=[C])[C]([C])[C]([C])[C]([C])[C];134.1053:[C](=[C])[C]([C][C])[C]([C])[C]([C])[C];149.0952:[C]([C]=[C])[C]([C])[C]([C])[C]C([C])=O;150.0994:[C]([C]=[C])[C]([C])[C]([C])[C]C([C])=O;151.1119:[C]([C]=[C])[C]([C])[C]([C])[C]C([C])=O;153.053:[C](=[C])[C]([C][C][C]=O)O[C]O[C];177.125:[C]1[C]=[C][C]2[C][C]C([C]C2([C])[C]1[C])=O;183.1382:[C]([C]=[C][C]([C])O[C]([C][C])O[C])[C][C];203.1418:[C]1[C]=[C][C]2[C][C]C([C]([C][C])C2([C])[C]1[C])=O;205.1581:[C]1[C]=[C][C]2[C][C]C([C]([C][C])C2([C])[C]1[C])=O;209.1179:[C]1[C]C([C]2[C]([C])[C](O[C])OC1([C])[C]2[C])=O;220.1093:[C]1[C]=[C][C]2C([C])([C]1)[C]([C]([C])[C](O[C])O2)[C]=O;235.1309:[C]1[C]=[C]C23[C][C]C([C]([C][C](O[C])O2)C3([C])[C]1)=O;249.1485:[C]1[C]=[C]C23[C][C]C([C]([C]([C])[C](O[C])O2)C3([C])[C]1)=O 264.172544628 CNP0392430 C16H24O3 57.0693:[C4H7+H]+H+;67.0532:[C5H8-H]+;87.0441:[C4H8O2-H]+;93.0708:[C7H10-H]+;95.0827:[C7H11]+;107.0499:[C7H8O-H]+;121.1006:[C9H13]+;123.0805:[C8H11O]+;123.1158:[C9H13+H]+H+;134.1053:[C10H15-H]+;149.0952:[C10H14O-H]+;150.0994:[C10H14O]+;151.1119:[C10H14O]+H+;153.053:[C8H10O3-H]+;177.125:[C12H16O]+H+;183.1382:[C11H18O2]+H+;203.1418:[C14H20O-H]+;205.1581:[C14H20O]+H+;209.1179:[C12H17O3]+;220.1093:[C13H17O3-H]+;235.1309:[C14H18O3]+H+;249.1485:[C15H21O3]+ UHFFFAOYSA FVTXNULUHYXYOE 826.3891521151313 57.0693_749.2;67.0532_220.6;87.0441_233.1;93.0708_195.6;95.0827_216.5;107.0499_179.0;121.1006_328.8;123.0805_237.3;123.1158_212.3;134.1053_166.5;149.0952_457.9;150.0994_183.1;151.1119_541.1;153.053_299.7;177.125_187.3;183.1382_499.5;203.1418_170.7;205.1581_362.1;209.1179_999.0;220.1093_353.8;235.1309_874.1;249.1485_387.1 22 43 891 891_CNP0392430 0.798125860969441 0.7284558348072667 InChI=1S/C16H24O3/c1-2-3-4-5-6-7-8-10-13(17)16-14(18)11-9-12-15(16)19/h9,11-12,18-19H,2-8,10H2,1H3 348.0;1684.0;1584.0;1584.0;448.0;448.0;348.0;348.0;1672.0;1772.0;1672.0;448.0;1684.0;1672.0 2 57.0693:[C]([C])[C][C];79.0206:[c]([c][c][c][O])[c];123.0805:[C]([C])[C][C][C][C]C([c])=O;150.0994:[C]([C])[C][C][C][C][C][C]C([c])=O;151.1119:[C]([C])[C][C][C][C][C][C]C([c])=O;153.053:[c]1[c][c]c(c(C([C])=O)c1[O])[O];177.125:[C]([C])[C][C][C][C][C][C][C]C([c][c])=O;183.1382:[C]([C])[C][C][C][C][C][C]C([c][c][O])=O;203.1418:[C]([C])[C][C][C][C][C][C][C]C([c][c][c][c])=O;205.1581:[C]([C])[C][C][C][C][C][C][C]C([c][c][c][c])=O;209.1179:[C]([C])[C][C][C]C(c1c([c][c][c]c1[O])[O])=O;220.1093:[C]([C])[C][C][C][C]C(c1c([c][c][c]c1[O])[O])=O;235.1309:[C]([C])[C][C][C][C][C]C(c1c([c][c][c]c1[O])[O])=O;249.1485:[C]([C])[C][C][C][C][C][C]C(c1c([c][c][c]c1[O])[O])=O 264.172544628 CNP0249128 C16H24O3 57.0693:[C4H9]+;79.0206:[C5H3O]+;123.0805:[C8H12O-H]+;150.0994:[C10H16O-2H]+;151.1119:[C10H16O-H]+;153.053:[C8H7O3+H]+H+;177.125:[C12H18O-H]+;183.1382:[C11H17O2+H]+H+;203.1418:[C14H20O-H]+;205.1581:[C14H20O]+H+;209.1179:[C12H15O3+H]+H+;220.1093:[C13H17O3-H]+;235.1309:[C14H19O3]+;249.1485:[C15H21O3]+ UHFFFAOYSA HVIXPHVEZYJOGW 822.1334472587237 57.0693_749.2;79.0206_183.1;123.0805_237.3;150.0994_183.1;151.1119_541.1;153.053_299.7;177.125_187.3;183.1382_499.5;203.1418_170.7;205.1581_362.1;209.1179_999.0;220.1093_353.8;235.1309_874.1;249.1485_387.1 14 43 891 891_CNP0249128 0.7411580024031094 0.7251505474666163 InChI=1S/C16H24O3/c1-2-3-4-5-6-7-8-9-10-13(17)16-14(18)11-12-15(16)19/h11-12,17H,2-10H2,1H3 348.0;1520.0;1355.0;1320.0;448.0;448.0;348.0;908.0;348.0;1244.0;1244.0;448.0;1144.0 2 57.0693:[C]([C])[C][C];79.0206:[C]1=[C][C][C]C1=O;102.9707:[C]1=[C]C(C(=[C])C1=O)=O;123.0805:[C]([C])[C][C][C][C]C(=[C])[O];151.1119:[C]([C])[C][C][C][C][C][C]C(=[C])[O];153.053:[C]([C])C(=C1C([C]=[C]C1=O)=O)[O];183.1382:[C]([C])[C][C][C][C][C][C]C(=[C][C]=O)[O];203.1418:[C]([C])[C][C][C][C][C][C][C][C][C]=[C]C([C])=O;205.1581:[C]([C])[C][C][C][C][C][C][C][C][C]=[C]C([C])=O;209.1179:[C]([C])[C][C][C][C]C(=C1C([C]=[C]C1=O)=O)[O];220.1093:[C]([C])[C][C][C][C][C]C(=C1C([C]=[C]C1=O)=O)[O];235.1309:[C]([C])[C][C][C][C][C][C]C(=C1C([C]=[C]C1=O)=O)[O];249.1485:[C]([C])[C][C][C][C][C][C][C]C(=C1C([C]=[C]C1=O)=O)[O] 264.172544628 CNP0134820 C16H24O3 57.0693:[C4H9]+;79.0206:[C5H2O]+H+;102.9707:[C6HO2-2H]+;123.0805:[C8H13O-2H]+;151.1119:[C10H17O-2H]+;153.053:[C8H7O3+H]+H+;183.1382:[C11H17O2+H]+H+;203.1418:[C14H21O-2H]+;205.1581:[C14H21O]+;209.1179:[C12H15O3+H]+H+;220.1093:[C13H17O3-H]+;235.1309:[C14H19O3]+;249.1485:[C15H21O3]+ UHFFFAOYSA CKOHKAIAGBBASB 818.4031081692325 57.0693_749.2;79.0206_183.1;102.9707_274.7;123.0805_237.3;151.1119_541.1;153.053_299.7;183.1382_499.5;203.1418_170.7;205.1581_362.1;209.1179_999.0;220.1093_353.8;235.1309_874.1;249.1485_387.1 13 43 891 891_CNP0134820 0.8102131805953351 0.7239887552972774 InChI=1S/C16H24O3/c1-10-8-11-4-6-15(2)16(3,13(18)5-7-19-15)14(11)12(17)9-10/h4,6,10-12,14,17H,5,7-9H2,1-3H3 696.0;1056.0;1156.0;1056.0;696.0;1156.0;1144.0;1056.0;696.0;348.0;1504.0;1056.0;1044.0;1256.0;1504.0;1404.0;1404.0;1068.0;1056.0;1392.0 2 57.0693:[C]([C])([C])[C];67.0532:[C]([C])([C])[C][C];93.0708:[C]1([C])[C][C][C][C][C]1;95.0827:[C]1([C])[C][C][C][C][C]1;105.0696:[C]1=[C][C][C][C]([C])[C]1[C];121.1006:[C]=[C][C]1[C][C]([C])[C][C][C]1;123.0805:[C]=[C][C]1[C][C][C][C]([C]1)[O];123.1158:[C]=[C][C]1[C][C]([C])[C][C][C]1;149.0952:[C]1=[C][C]([C])[C]([C][O])[C]([C])[C]1[C];150.0994:[C]1=[C][C]([C])[C]([C][O])[C]([C])[C]1[C];151.1119:[C]1=[C][C]([C])[C]([C][O])[C]([C])[C]1[C];173.1294:[C]1=[C][C]2[C][C]([C])[C][C][C]2[C]([C])[C]1[C];177.125:[C]1=[C][C]2[C][C][C][C]([C]2[C]([C])[C]1[C])[O];183.1382:[C](=[C][C][C][C]([C])[C][C][O])[C]([C])O[C];203.1418:[C]1=[C][C]2[C][C]([C])[C][C][C]2[C]([C])C1([C])O[C];205.1581:[C]1=[C][C]2[C][C]([C])[C][C][C]2[C]([C])C1([C])O[C];209.1179:[C]1=[C][C][C]([C][O])C2([C])C([C][C]OC12[C])=O;220.1093:[C]1=[C][C]([C])[C]([C]([C])[O])C2([C])C([C][C]O[C]12)=O;235.1309:[C]1=[C][C]2[C][C][C][C]([C]2C3([C])C([C][C]O[C]13)=O)[O];249.1485:[C]1=[C][C]2[C][C][C][C]([C]2C3([C])C([C][C]OC13[C])=O)[O] 264.172544628 CNP0156315 C16H24O3 57.0693:[C4H8]+H+;67.0532:[C5H7]+;93.0708:[C7H10-H]+;95.0827:[C7H10]+H+;105.0696:[C8H10-H]+;121.1006:[C9H12]+H+;123.0805:[C8H11O]+;123.1158:[C9H12+2H]+H+;149.0952:[C10H14O-H]+;150.0994:[C10H14O]+;151.1119:[C10H14O]+H+;173.1294:[C13H17]+;177.125:[C12H17O]+;183.1382:[C11H18O2]+H+;203.1418:[C14H20O-H]+;205.1581:[C14H20O]+H+;209.1179:[C12H16O3]+H+;220.1093:[C13H17O3-H]+;235.1309:[C14H18O3]+H+;249.1485:[C15H21O3]+ UHFFFAOYSA ZWZKIISAHBGTDY 817.0919124102891 57.0693_749.2;67.0532_220.6;93.0708_195.6;95.0827_216.5;105.0696_582.8;121.1006_328.8;123.0805_237.3;123.1158_212.3;149.0952_457.9;150.0994_183.1;151.1119_541.1;173.1294_179.0;177.125_187.3;183.1382_499.5;203.1418_170.7;205.1581_362.1;209.1179_999.0;220.1093_353.8;235.1309_874.1;249.1485_387.1 20 43 891 891_CNP0156315 0.8225970637894707 0.7169014894529968 InChI=1S/C16H24O3/c1-15(2,3)10-8-11(14(18)19-7)13(17)12(9-10)16(4,5)6/h8-9,17H,1-7H3 348.0;1572.0;1584.0;348.0;2167.0;448.0;1784.0;1584.0;1224.0;696.0;348.0;1772.0;1572.0;1772.0;696.0;796.0;896.0;896.0;1784.0;1672.0 2 57.0693:[C]([C])([C])[C];67.0532:[c]([c])[C]([C])[C];87.0441:[c]([c][C]O[C])[O];91.0542:c([c])([c])C([C])([C])[C];93.0708:c([c])([c])C([C])([C])[C];95.0827:c([c])([c])C([C])([C])[C];105.0696:[c]([c])[c][c]C([C])([C])[C];123.0805:[c]([c])c([c]C([C])([C])[C])[O];134.1053:[c]([c][c]C([C])([C])[C])[C]([C])[C];149.0952:[c]1[c][c]c(c([c]1)C([C])([C])[C])[O];150.0994:[c]1[c][c]c(c([c]1)C([C])([C])[C])[O];151.1119:[c]1[c][c]c(c([c]1)C([C])([C])[C])[O];153.053:[c]1[c]c(c([c][c]1)[O])C(=O)O[C];173.1294:c([c])([c]c([c])C([C])([C])[C])C([C])([C])[C];177.125:c([c])([c]c([c][O])C([C])([C])[C])[C]([C])[C];203.1418:c([c][c][C]=O)([c][c]C([C])([C])[C])C([C])([C])[C];205.1581:c1([c][c]c(c([c]1)C([C])([C])[C])[O])C([C])([C])[C];209.1179:[c]1[c]c(c(c([c]1)C([C])([C])[C])[O])C(=O)O[C];235.1309:c1([c]c(c(c([c]1)C([C])([C])[C])[O])C(=O)O[C])[C][C];249.1485:c1([c]c(c(c([c]1)C([C])([C])[C])[O])C(=O)O[C])[C]([C])[C] 264.172544628 CNP0251147 C16H24O3 57.0693:[C4H9]+;67.0532:[C5H7]+;87.0441:[C4H4O2+2H]+H+;91.0542:[C7H9-2H]+;93.0708:[C7H9]+;95.0827:[C7H11]+;105.0696:[C8H11-2H]+;123.0805:[C8H11O]+;134.1053:[C10H16-2H]+;149.0952:[C10H12O]+H+;150.0994:[C10H12O+H]+H+;151.1119:[C10H12O+2H]+H+;153.053:[C8H6O3+2H]+H+;173.1294:[C13H19-2H]+;177.125:[C12H18O-H]+;203.1418:[C14H19O]+;205.1581:[C14H21O]+;209.1179:[C12H15O3+H]+H+;235.1309:[C14H18O3]+H+;249.1485:[C15H21O3]+ UHFFFAOYSA QSGONIQEKLJPGV 809.0932417678348 57.0693_749.2;67.0532_220.6;87.0441_233.1;91.0542_303.9;93.0708_195.6;95.0827_216.5;105.0696_582.8;123.0805_237.3;134.1053_166.5;149.0952_457.9;150.0994_183.1;151.1119_541.1;153.053_299.7;173.1294_179.0;177.125_187.3;203.1418_170.7;205.1581_362.1;209.1179_999.0;235.1309_874.1;249.1485_387.1 20 43 891 891_CNP0251147 0.7047699261732974 0.7164894084206767 InChI=1S/C16H24O3/c1-2-3-4-5-6-7-8-9-12-15(17)13-10-11-14-16(18)19/h2,4-5,7-9,12,15,17H,1,3,6,10-11,13-14H2,(H,18,19) 896.0;348.0;1060.0;348.0;348.0;712.0;796.0;696.0;612.0;712.0;796.0;1160.0;1160.0;612.0;696.0;348.0;348.0;796.0;696.0;696.0;708.0;348.0;1191.0 2 57.0693:[C]([C])=[C][C];67.0532:[C](=[C])[C][C]=[C];87.0441:[C]([C])[C]C(=O)[O];91.0542:[C](=[C])[C][C]=[C][C]=[C];93.0708:[C](=[C])[C][C]=[C][C]=[C];95.0827:[C](=[C])[C][C]=[C][C][C];105.0696:[C]([C])=[C][C][C]=[C][C]=[C];107.0499:[C]([C])[C]=[C][C]=[C][C][O];117.0683:[C]([C])[C]=[C][C][C]=[C][C]=[C];121.1006:[C](=[C])[C][C]=[C][C][C]=[C][C];123.0805:[C](=[C])[C][C]=[C][C]=[C][C][O];133.101:[C](=[C])[C][C]=[C][C][C]=[C][C]=[C];134.1053:[C](=[C])[C][C]=[C][C][C]=[C][C]=[C];149.0952:[C]([C])=[C][C][C]=[C][C]=[C][C]([C])[O];150.0994:[C]([C])=[C][C][C]=[C][C]=[C][C]([C])[O];151.1119:[C]([C])=[C][C][C]=[C][C]=[C][C]([C])[O];173.1294:[C](=[C])[C][C]=[C][C][C]=[C][C]=[C][C][C][C];177.125:[C](=[C])[C][C]=[C][C][C]=[C][C]=[C][C]([C])[O];183.1382:[C]([C])=[C][C]=[C][C]([C][C][C][C][C][O])[O];203.1418:[C]([C])[C]=[C][C][C]=[C][C]=[C][C]([C][C][C][C])[O];205.1581:[C](=[C])[C][C]=[C][C][C]=[C][C]=[C][C]([C][C][C])[O];209.1179:[C]([C])[C]=[C][C]=[C][C]([C][C][C][C]C(=O)[O])[O];249.1485:[C]([C])[C]=[C][C][C]=[C][C]=[C][C]([C][C][C][C]C(=O)[O])[O] 264.172544628 CNP0183517 C16H24O3 57.0693:[C4H6+2H]+H+;67.0532:[C5H7]+;87.0441:[C4H7O2]+;91.0542:[C7H8-H]+;93.0708:[C7H8]+H+;95.0827:[C7H10]+H+;105.0696:[C8H10-H]+;107.0499:[C7H9O-2H]+;117.0683:[C9H11-2H]+;121.1006:[C9H12]+H+;123.0805:[C8H10O]+H+;133.101:[C10H13]+;134.1053:[C10H13]+H+;149.0952:[C10H14O-H]+;150.0994:[C10H14O]+;151.1119:[C10H14O]+H+;173.1294:[C13H17]+;177.125:[C12H17O]+;183.1382:[C11H17O2+H]+H+;203.1418:[C14H20O-H]+;205.1581:[C14H21O]+;209.1179:[C12H18O3-H]+;249.1485:[C15H22O3-H]+ UHFFFAOYSA CZGIKANMUWRLIP 808.6281681374741 57.0693_749.2;67.0532_220.6;87.0441_233.1;91.0542_303.9;93.0708_195.6;95.0827_216.5;105.0696_582.8;107.0499_179.0;117.0683_199.8;121.1006_328.8;123.0805_237.3;133.101_499.5;134.1053_166.5;149.0952_457.9;150.0994_183.1;151.1119_541.1;173.1294_179.0;177.125_187.3;183.1382_499.5;203.1418_170.7;205.1581_362.1;209.1179_999.0;249.1485_387.1 23 43 891 891_CNP0183517 0.7899726827975053 0.7146053380683525 InChI=1S/C16H24O3/c1-11-6-5-7-12(2)16(11,3)9-8-13-10-14(17)19-15(13)18-4/h6,10,12,15H,5,7-9H2,1-4H3 696.0;796.0;808.0;708.0;1256.0;1156.0;696.0;1244.0;796.0;1144.0;696.0;348.0;796.0;348.0;1856.0;896.0;1044.0;1532.0;1404.0;1616.0 2 57.0693:[C]([C])[C][C];67.0532:[C]([C][C])=[C][C];79.0206:[C][C][C]=[C][C]=O;87.0441:[C](=[C])[C](O[C])[O];93.0708:C([C])(=[C])[C]([C])[C][C];95.0827:[C]([C][C][C][C])=[C][C];121.1006:[C]=1[C][C][C]([C])C([C])([C])[C]1;123.1158:[C]=1[C][C][C]([C])[C]([C])C1[C];133.101:[C]([C][C])C([C])(C([C])=[C])[C][C];134.1053:[C]=1[C][C][C]([C])C([C])([C][C])[C]1;153.053:[C]([C]C1=[C]C(=O)O[C]1O[C])[C];173.1294:[C]=1[C][C][C]([C])C([C])([C][C][C][C])C1[C];177.125:[C]([C][C]=[C][C]=O)C([C])(C([C])=[C])[C][C];183.1382:[C]([C]C(=[C][C]=O)[C]O[C])[C]([C])[C][C];203.1418:[C]=1[C][C][C]([C])C([C])([C][C][C]=[C][C]=O)C1[C];205.1581:[C]=1[C][C][C]([C])C([C])([C][C][C]=[C][C]=O)C1[C];209.1179:[C]([C]C1=[C]C(=O)O[C]1O[C])[C]([C])C([C])=[C];220.1093:[C]([C][C])=[C][C]([C])[C][C]C1=[C]C(=O)O[C]1O[C];235.1309:[C]=1[C][C][C]C([C])([C][C]C2=[C]C(=O)O[C]2O[C])[C]1;249.1485:[C]=1[C][C][C]([C])C([C])([C][C]C2=[C]C(=O)O[C]2O[C])[C]1 264.172544628 CNP0264592 C16H24O3 57.0693:[C4H8]+H+;67.0532:[C5H8-H]+;79.0206:[C5H5O-2H]+;87.0441:[C4H5O2+H]+H+;93.0708:[C7H11-2H]+;95.0827:[C7H12-H]+;121.1006:[C9H14-H]+;123.1158:[C9H15]+;133.101:[C10H15-2H]+;134.1053:[C10H16-2H]+;153.053:[C8H9O3]+;173.1294:[C13H19-2H]+;177.125:[C12H16O]+H+;183.1382:[C11H16O2+2H]+H+;203.1418:[C14H20O-H]+;205.1581:[C14H20O]+H+;209.1179:[C12H16O3]+H+;220.1093:[C13H17O3-H]+;235.1309:[C14H18O3]+H+;249.1485:[C15H21O3]+ UHFFFAOYSA DZSUWOKNOCVBCU 806.5018110137864 57.0693_749.2;67.0532_220.6;79.0206_183.1;87.0441_233.1;93.0708_195.6;95.0827_216.5;121.1006_328.8;123.1158_212.3;133.101_499.5;134.1053_166.5;153.053_299.7;173.1294_179.0;177.125_187.3;183.1382_499.5;203.1418_170.7;205.1581_362.1;209.1179_999.0;220.1093_353.8;235.1309_874.1;249.1485_387.1 20 43 891 891_CNP0264592 0.7824159525058274 0.7131497775832448 InChI=1S/C16H24O3/c1-9-6-5-7-11-8-12-13(10(2)15(17)19-12)14(18-4)16(9,11)3/h9,11-12,14H,5-8H2,1-4H3 696.0;1068.0;1404.0;1056.0;1516.0;696.0;1244.0;1044.0;1144.0;696.0;348.0;1156.0;796.0;1256.0;1868.0;1768.0;1244.0;796.0;1332.0;1492.0 2 57.0693:[C]([C])[C][C];67.0532:[C]([C])=[C][C][C];79.0206:C([C])(=[C][C])[C]=O;93.0708:[C]1[C][C][C][C]([C])[C]1;95.0827:[C]1[C][C][C][C]([C])[C]1;121.1006:[C]1[C][C][C]C([C])([C]1[C])[C];123.1158:[C]1[C][C][C]([C])[C]([C])[C]1[C];134.1053:[C]1[C][C][C]([C])C([C])([C]1[C])[C];149.0952:[C]([C])C1([C])[C][C][C][C][C]1O[C];150.0994:[C]([C])C1([C])[C][C][C][C][C]1O[C];151.1119:[C]1[C][C][C]([C])C([C])([C]1)[C]O[C];153.053:C1([C])=C([C]([C])OC1=O)[C]O[C];177.125:[C]1[C][C][C]2[C][C]([C][C]C2([C])[C]1[C])[O];183.1382:[C]([C])[C]([C][C]O[C]=O)[C]([C])[C]([C])[C];203.1418:[C]1[C][C][C]2[C][C](C(=[C][C])[C]C2([C])[C]1[C])[O];205.1581:[C]1[C][C][C]2[C][C]C(=[C][C])[C](C2([C])[C]1)O[C];209.1179:C1([C])=C2[C]([C][C]([C])[C]([C])[C]2O[C])OC1=O;220.1093:[C]([C])C1([C])[C][C][C]2C(=C([C])C(=O)O2)[C]1O[C];235.1309:[C]1[C][C][C]2[C][C]3C(=[C]C(=O)O3)[C](C2([C])[C]1)O[C];249.1485:[C]1[C][C][C]2[C][C]3C(=C([C])C(=O)O3)[C](C2([C])[C]1)O[C] 264.172544628 CNP0292321 C16H24O3 57.0693:[C4H8]+H+;67.0532:[C5H6]+H+;79.0206:[C5H4O-H]+;93.0708:[C7H11-2H]+;95.0827:[C7H11]+;121.1006:[C9H14-H]+;123.1158:[C9H16-H]+;134.1053:[C10H16-2H]+;149.0952:[C10H15O-2H]+;150.0994:[C10H15O-H]+;151.1119:[C10H17O-2H]+;153.053:[C8H10O3-H]+;177.125:[C12H16O]+H+;183.1382:[C11H17O2+H]+H+;203.1418:[C14H19O]+;205.1581:[C14H21O]+;209.1179:[C12H16O3]+H+;220.1093:[C13H17O3-H]+;235.1309:[C14H18O3]+H+;249.1485:[C15H21O3]+ UHFFFAOYSA WCODIXDFMCJVPU 804.85906906275 57.0693_749.2;67.0532_220.6;79.0206_183.1;93.0708_195.6;95.0827_216.5;121.1006_328.8;123.1158_212.3;134.1053_166.5;149.0952_457.9;150.0994_183.1;151.1119_541.1;153.053_299.7;177.125_187.3;183.1382_499.5;203.1418_170.7;205.1581_362.1;209.1179_999.0;220.1093_353.8;235.1309_874.1;249.1485_387.1 20 43 891 891_CNP0292321 0.7848330884463455 0.7072607816126657 InChI=1S/C16H24O3/c1-14(2)8-5-9-15(3)12(14)7-6-11-10-13(17)19-16(11,15)18-4/h10,12H,5-9H2,1-4H3 696.0;1244.0;1168.0;1056.0;1404.0;696.0;1592.0;1144.0;696.0;348.0;1244.0;796.0;1504.0;1404.0;1404.0;1392.0;1532.0;1504.0;1404.0 2 57.0693:[C]([C])([C])[C];67.0532:[C]([C][C])[C][C];87.0441:[C]([C])[C](O[C])[O];95.0827:[C]([C][C])C([C])([C])[C];121.1006:[C]1[C][C][C]([C])[C]([C])[C]1[C];123.1158:[C]1[C][C][C]([C])[C]C1([C])[C];149.0952:[C]([C][C]=[C][C]=O)[C]C([C])([C])[C];150.0994:[C]([C][C]=[C][C]=O)[C]C([C])([C])[C];151.1119:[C]([C][C]=[C][C]=O)[C]C([C])([C])[C];153.053:[C]1=[C]C(=O)OC1([C]([C])[C])O[C];173.1294:[C]1[C][C][C]C2([C])[C][C][C]C([C])([C])[C]12;177.125:[C]([C][C]=[C][C]=O)[C]C([C])([C])[C][C][C];183.1382:[C]1[C][C]C([C])([C]C1([C])[C])[C](O[C])[O];203.1418:[C]1[C]C(=[C])[C](C2([C])[C][C][C]C([C])([C])[C]12)[O];205.1581:[C]1[C]C(=[C])[C](C2([C])[C][C][C][C]([C])[C]12)O[C];209.1179:[C]1[C]C2=[C]C(=O)OC2(C([C])([C][C])[C]1)O[C];220.1093:[C]1[C]C2=[C]C(=O)OC2([C]([C])[C]1[C]([C])[C])O[C];235.1309:[C]1[C]C2=[C]C(=O)OC2(C3([C])[C][C][C][C][C]13)O[C];249.1485:[C]1[C]C2=[C]C(=O)OC2(C3([C])[C][C][C][C]([C])[C]13)O[C] 264.172544628 CNP0235024 C16H24O3 57.0693:[C4H8]+H+;67.0532:[C5H9-2H]+;87.0441:[C4H6O2]+H+;95.0827:[C7H13-2H]+;121.1006:[C9H15-2H]+;123.1158:[C9H16-H]+;149.0952:[C10H14O-H]+;150.0994:[C10H14O]+;151.1119:[C10H14O]+H+;153.053:[C8H9O3]+;173.1294:[C13H19-2H]+;177.125:[C12H18O-H]+;183.1382:[C11H19O2]+;203.1418:[C14H20O-H]+;205.1581:[C14H21O]+;209.1179:[C12H16O3]+H+;220.1093:[C13H17O3-H]+;235.1309:[C14H18O3]+H+;249.1485:[C15H21O3]+ UHFFFAOYSA CJEOFTJYZKKWGO 798.2127628258511 57.0693_749.2;67.0532_220.6;87.0441_233.1;95.0827_216.5;121.1006_328.8;123.1158_212.3;149.0952_457.9;150.0994_183.1;151.1119_541.1;153.053_299.7;173.1294_179.0;177.125_187.3;183.1382_499.5;203.1418_170.7;205.1581_362.1;209.1179_999.0;220.1093_353.8;235.1309_874.1;249.1485_387.1 19 43 891 891_CNP0235024 0.7815050133377124 0.7053720122766606 InChI=1S/C16H24O3/c1-2-3-4-6-9-12-15(17)13-10-7-5-8-11-14-16(18)19/h2,4,6-7,9-10,12,15,17H,1,3,5,8,11,13-14H2,(H,18,19) 796.0;348.0;1060.0;348.0;348.0;712.0;348.0;448.0;712.0;708.0;908.0;908.0;808.0;348.0;972.0;1072.0;712.0;612.0;612.0;448.0;348.0;1191.0 2 57.0693:[C]([C])[C][C];67.0532:[C](=[C])[C][C]=[C];87.0441:[C]([C])[C]C(=O)[O];93.0708:[C](=[C])[C][C]=[C][C]=[C];95.0827:[C](=[C])[C][C]=[C][C]=[C];105.0696:[C](=[C])[C][C]=[C][C]=[C][C];107.0499:[C]([C][C][C][C][C]=O)=[C];117.0683:[C](=[C])[C][C]=[C][C]=[C][C][C];121.1006:[C](=[C])[C][C]=[C][C]=[C][C][C];123.0805:[C](=[C])[C][C]=[C][C]=[C][C][O];133.101:[C](=[C])[C][C]=[C][C]=[C][C][C][C];134.1053:[C](=[C])[C][C]=[C][C]=[C][C][C][C];149.0952:[C](=[C])[C][C]=[C][C]=[C][C]([C][C])[O];150.0994:[C](=[C])[C][C]=[C][C]=[C][C]([C][C])[O];151.1119:[C](=[C])[C][C]=[C][C]=[C][C]([C][C])[O];173.1294:[C]([C][C][C][C]C(=O)[O])=[C][C][C][O];177.125:[C](=[C])[C][C]=[C][C]=[C][C]([C][C]=[C][C])[O];183.1382:[C]([C][C][C][C][C][O])=[C][C][C]([C]=[C])[O];203.1418:[C]([C])[C]=[C][C]=[C][C]([C][C]=[C][C][C][C][C])[O];205.1581:[C](=[C])[C][C]=[C][C]=[C][C]([C][C]=[C][C][C][C])[O];209.1179:[C]([C][C][C][C]C(=O)[O])=[C][C][C]([C]=[C][C])[O];249.1485:[C]([C])[C]=[C][C]=[C][C]([C][C]=[C][C][C][C][C]C(=O)[O])[O] 264.172544628 CNP0140252 C16H24O3 57.0693:[C4H7+H]+H+;67.0532:[C5H7]+;87.0441:[C4H7O2]+;93.0708:[C7H9]+;95.0827:[C7H9+H]+H+;105.0696:[C8H8]+H+;107.0499:[C7H9O-2H]+;117.0683:[C9H11-2H]+;121.1006:[C9H11+H]+H+;123.0805:[C8H11O]+;133.101:[C10H12]+H+;134.1053:[C10H12+H]+H+;149.0952:[C10H14O-H]+;150.0994:[C10H14O]+;151.1119:[C10H14O]+H+;173.1294:[C9H15O3+H]+H+;177.125:[C12H17O]+;183.1382:[C11H17O2+H]+H+;203.1418:[C14H20O-H]+;205.1581:[C14H21O]+;209.1179:[C12H18O3-H]+;249.1485:[C15H22O3-H]+ UHFFFAOYSA NFDPIAFIGHELOJ 796.0811024408433 57.0693_749.2;67.0532_220.6;87.0441_233.1;93.0708_195.6;95.0827_216.5;105.0696_582.8;107.0499_179.0;117.0683_199.8;121.1006_328.8;123.0805_237.3;133.101_499.5;134.1053_166.5;149.0952_457.9;150.0994_183.1;151.1119_541.1;173.1294_179.0;177.125_187.3;183.1382_499.5;203.1418_170.7;205.1581_362.1;209.1179_999.0;249.1485_387.1 22 43 891 891_CNP0140252 0.7870925994834971 0.7038512644681861 InChI=1S/C16H24O3/c1-15(2,3)11-8-10(14(18)19-7)9-12(13(11)17)16(4,5)6/h8-9,17H,1-7H3 348.0;1572.0;1584.0;348.0;2167.0;448.0;1784.0;1584.0;1572.0;696.0;348.0;1772.0;1572.0;696.0;796.0;896.0;896.0;1784.0;1672.0 2 57.0693:[C]([C])([C])[C];67.0532:[c]([c])[C]([C])[C];79.0206:c([c])([c])[C]O[C];91.0542:c([c])([c])C([C])([C])[C];93.0708:c([c])([c])C([C])([C])[C];95.0827:[c][c][c]C([C])([C])[C];105.0696:[c]([c])[c][c]C([C])([C])[C];123.0805:[c]([c])c([c]C([C])([C])[C])[O];149.0952:[c]1[c][c]c(c([c]1)C([C])([C])[C])[O];150.0994:[c]1[c][c]c(c([c]1)C([C])([C])[C])[O];151.1119:[c]1[c][c]c(c([c]1)C([C])([C])[C])[O];153.053:c1([c][c]c([c][c]1)[O])C(=O)O[C];173.1294:c([c])([c]c([c])C([C])([C])[C])C([C])([C])[C];177.125:c([c])(c(c([c])C([C])([C])[C])[O])[C]([C])[C];203.1418:c([c][c]C([C])([C])[C])([c][c]C([C])([C])[C])[C]=O;205.1581:[c]1[c]c(c(c([c]1)C([C])([C])[C])[O])C([C])([C])[C];209.1179:c1([c][c]c(c([c]1)C([C])([C])[C])[O])C(=O)O[C];235.1309:c1([c]c(c(c([c]1)C([C])([C])[C])[O])[C][C])C(=O)O[C];249.1485:c1([c]c(c(c([c]1)C([C])([C])[C])[O])[C]([C])[C])C(=O)O[C] 264.172544628 CNP0084722 C16H24O3 57.0693:[C4H9]+;67.0532:[C5H7]+;79.0206:[C5H5O-2H]+;91.0542:[C7H9-2H]+;93.0708:[C7H9]+;95.0827:[C7H10]+H+;105.0696:[C8H11-2H]+;123.0805:[C8H11O]+;149.0952:[C10H12O]+H+;150.0994:[C10H12O+H]+H+;151.1119:[C10H12O+2H]+H+;153.053:[C8H6O3+2H]+H+;173.1294:[C13H19-2H]+;177.125:[C12H18O-H]+;203.1418:[C14H19O]+;205.1581:[C14H21O]+;209.1179:[C12H15O3+H]+H+;235.1309:[C14H18O3]+H+;249.1485:[C15H21O3]+ UHFFFAOYSA UPVYFJALDJUSOV 794.3647902384391 57.0693_749.2;67.0532_220.6;79.0206_183.1;91.0542_303.9;93.0708_195.6;95.0827_216.5;105.0696_582.8;123.0805_237.3;149.0952_457.9;150.0994_183.1;151.1119_541.1;153.053_299.7;173.1294_179.0;177.125_187.3;203.1418_170.7;205.1581_362.1;209.1179_999.0;235.1309_874.1;249.1485_387.1 19 43 891 891_CNP0084722 0.6992344820016075 0.7029741964272722 InChI=1S/C16H24O3/c1-15(2)6-11-13(7-15)16(3,18-4)5-10-8-19-9-12(10)14(11)17/h8-9,11,13-14,17H,5-7H2,1-4H3 696.0;1156.0;2382.0;796.0;1584.0;696.0;796.0;696.0;348.0;1256.0;1156.0;1156.0;2151.0;1056.0;1256.0;1256.0;1156.0;1056.0;1044.0;1256.0;796.0 2 57.0693:[C]([C])([C])[C];67.0532:c([C])([c])[c][c];79.0206:c1([C])[c]o[c][c]1;95.0827:[C]1[C]C([C])([C])[C][C]1;105.0696:[C]1([C]C([C])([C])[C][C]1)[C];107.0499:c1([C][C][C])[c]o[c][c]1;121.1006:[C]1[C]C([C])([C])[C][C]1[C][C];123.0805:[c]([C]C([C])([C][C])O[C])[c];123.1158:[C]1[C]C([C])([C])[C][C]1[C][C];134.1053:[C]1[C]C([C])([C])[C][C]1[C]([C])[C];149.0952:[C]1([C]C([C])([C])[C][C]1[C][C])[C][O];150.0994:[C]1([C]C([C])([C])[C][C]1[C][C])[C][O];151.1119:[C]1([C]C([C])([C])[C][C]1[C][C])[C][O];153.053:c1([C][C]O[C])[c]o[c]c1[C][O];177.125:[C]1([C]C([C])([C])[C][C]1C([C])([C])O[C])[C];183.1382:[C]1([C]C([C])([C])[C][C]1[C]([C])O[C])[C][O];203.1418:c1([C][C]([C])[C]2[C]C([C])([C])[C][C]2)[c]o[c][c]1;205.1581:[c]1[C]C([C])([C]2[C]C([C])([C])[C][C]2[C][c]1)O[C];209.1179:c12[C]C([C])([C]([C])[C][C](c2[c]o[c]1)[O])O[C];235.1309:c12[C]C([C])([C]3[C][C][C][C]3[C](c2[c]o[c]1)[O])O[C];249.1485:c12[C]C([C])([C]3[C][C]([C])[C][C]3[C](c2[c]o[c]1)[O])O[C] 264.172544628 CNP0179106 C16H24O3 57.0693:[C4H8]+H+;67.0532:[C5H4+2H]+H+;79.0206:[C5H4O-H]+;95.0827:[C7H12-H]+;105.0696:[C8H11-2H]+;107.0499:[C7H5O+H]+H+;121.1006:[C9H14-H]+;123.0805:[C8H12O-H]+;123.1158:[C9H14]+H+;134.1053:[C10H16-2H]+;149.0952:[C10H15O-2H]+;150.0994:[C10H15O-H]+;151.1119:[C10H15O]+;153.053:[C8H9O3]+;177.125:[C12H19O-2H]+;183.1382:[C11H20O2-H]+;203.1418:[C14H17O+H]+H+;205.1581:[C14H20O]+H+;209.1179:[C12H16O3]+H+;235.1309:[C14H18O3]+H+;249.1485:[C15H21O3]+ UHFFFAOYSA MJAOGWGGDHXKJE 793.3749334241988 57.0693_749.2;67.0532_220.6;79.0206_183.1;95.0827_216.5;105.0696_582.8;107.0499_179.0;121.1006_328.8;123.0805_237.3;123.1158_212.3;134.1053_166.5;149.0952_457.9;150.0994_183.1;151.1119_541.1;153.053_299.7;177.125_187.3;183.1382_499.5;203.1418_170.7;205.1581_362.1;209.1179_999.0;235.1309_874.1;249.1485_387.1 21 43 891 891_CNP0179106 0.6995360048959793 0.7011368518501294 InChI=1S/C16H24O3/c1-9-5-6-15(4)14(2,3)11-8-16(9,15)12(17)7-10(11)13(18)19/h7,9,11-12,17H,5-6,8H2,1-4H3,(H,18,19) 696.0;696.0;1492.0;696.0;1639.0;696.0;1144.0;1392.0;696.0;348.0;1492.0;1856.0;1592.0;1492.0;1492.0;1408.0;1044.0;1756.0 2 57.0693:[C][C][C][C];67.0532:[C]([C])([C])[C][C];87.0441:[C](=[C][C][O])[C][O];95.0827:[C]([C])([C])[C][C]([C])[C];123.1158:[C]([C])[C]([C])C([C])([C])[C][C];149.0952:[C]1[C][C]([C]([C])[O])[C]([C])C1([C])[C];150.0994:[C]1[C][C]([C])C([C][C])([C][O])[C]1[C];151.1119:[C]1[C][C]([C])C([C][C])([C][O])[C]1[C];153.053:[C]([C])([C])[C][C]([C]=[C]C(=O)[O])[O];173.1294:[C]1[C][C]([C])[C]2[C][C]([C])C([C])([C])C12[C];177.125:[C]1[C][C]([C])C2([C][C][C]=[C][C]2[O])[C]1[C];183.1382:[C]([C])[C]([C])C([C])([C])[C]([C])[C]C(=O)[O];203.1418:[C]1[C][C]C23[C][C]([C]=[C][C]2[O])C([C])([C])C13[C];205.1581:[C]1[C][C]([C])C23[C][C]([C]=[C][C]2[O])[C]([C])C13[C];209.1179:C1(=[C][C]([C]2[C][C]1C([C])([C])[C]2[C])[O])C(=O)[O];220.1093:C1(=[C][C](C2([C][C]1C([C])([C])[C]2[C])[C])[O])C(=O)[O];235.1309:[C]1[C][C]C23[C][C](C(=[C][C]2[O])C(=O)[O])[C]([C])C13[C];249.1485:[C]1[C][C]C23[C][C](C(=[C][C]2[O])C(=O)[O])C([C])([C])C13[C] 264.172544628 CNP0395578 C16H24O3 57.0693:[C4H8]+H+;67.0532:[C5H8-H]+;87.0441:[C4H4O2+2H]+H+;95.0827:[C7H11]+;123.1158:[C9H16-H]+;149.0952:[C10H15O-2H]+;150.0994:[C10H16O-2H]+;151.1119:[C10H16O-H]+;153.053:[C8H10O3-H]+;173.1294:[C13H18-H]+;177.125:[C12H17O]+;183.1382:[C11H17O2+H]+H+;203.1418:[C14H19O]+;205.1581:[C14H20O]+H+;209.1179:[C12H16O3]+H+;220.1093:[C13H17O3-H]+;235.1309:[C14H18O3]+H+;249.1485:[C15H21O3]+ UHFFFAOYSA OHVOURKKOMEQPG 791.3013108944155 57.0693_749.2;67.0532_220.6;87.0441_233.1;95.0827_216.5;123.1158_212.3;149.0952_457.9;150.0994_183.1;151.1119_541.1;153.053_299.7;173.1294_179.0;177.125_187.3;183.1382_499.5;203.1418_170.7;205.1581_362.1;209.1179_999.0;220.1093_353.8;235.1309_874.1;249.1485_387.1 18 43 891 891_CNP0395578 0.85061675235909 0.700886867299582 InChI=1S/C16H24O3/c1-14(2)5-9-10(6-14)15(3)8-16(15)11(12(9)17)7-19-13(16)18-4/h9-11,13H,5-8H2,1-4H3 696.0;808.0;1392.0;708.0;1392.0;696.0;796.0;696.0;348.0;1156.0;1492.0;796.0;1392.0;1404.0;1492.0;1392.0;1044.0;1539.0;1144.0;1404.0 2 57.0693:[C]([C])([C])[C];67.0532:C1([C])([C][C]1)[C];87.0441:[C][C]O[C]O[C];95.0827:[C]1[C]C([C])([C])[C][C]1;107.0499:[C]1[C]O[C]C21[C][C]2[C];121.1006:[C]([C][C]([C])[C])C1([C])[C][C]1;123.0805:[C]1([C]C([C])([C])[C][C]1)[C]=O;123.1158:[C]([C]C([C])([C])[C])([C])[C][C];149.0952:[C]1([C])[C]C([C]([C])[C]2[C]C12[C])=O;150.0994:[C]([C]C([C])([C])[C])([C][C]=O)[C][C];151.1119:[C]([C]C([C])([C])[C])([C][C]=O)[C][C];153.053:[C]1([C]O[C](C21[C][C]2)O[C])[C]=O;173.1294:[C]12[C]C([C])([C])[C][C]1C3([C])[C][C]3[C][C]2;177.125:[C]12[C][C]([C])[C][C]1C3([C])[C][C]3[C]C2=O;183.1382:[C]([C][C]([C])[C])C1([C])[C][C]1[C](O[C])[O];203.1418:[C]12[C]C([C])([C])[C][C]1C3([C])[C][C]3[C]([C])C2=O;205.1581:[C]12[C]C([C])([C])[C][C]1C3([C])[C][C]3[C]([C])C2=O;209.1179:[C]1([C])[C]C([C]2[C]O[C](C32[C]C13[C])O[C])=O;235.1309:[C]12[C][C][C][C]1C3([C])[C]C43[C]([C]O[C]4O[C])C2=O;249.1485:[C]12[C][C]([C])[C][C]1C3([C])[C]C43[C]([C]O[C]4O[C])C2=O 264.172544628 CNP0327282 C16H24O3 57.0693:[C4H8]+H+;67.0532:[C5H6]+H+;87.0441:[C4H7O2]+;95.0827:[C7H12-H]+;107.0499:[C7H8O-H]+;121.1006:[C9H14-H]+;123.0805:[C8H12O-H]+;123.1158:[C9H15]+;149.0952:[C10H12O]+H+;150.0994:[C10H15O-H]+;151.1119:[C10H15O]+;153.053:[C8H9O3]+;173.1294:[C13H18-H]+;177.125:[C12H15O+H]+H+;183.1382:[C11H18O2]+H+;203.1418:[C14H20O-H]+;205.1581:[C14H20O]+H+;209.1179:[C12H16O3]+H+;235.1309:[C14H18O3]+H+;249.1485:[C15H21O3]+ UHFFFAOYSA WDZQKXZDBJTSQX 791.0191789510873 57.0693_749.2;67.0532_220.6;87.0441_233.1;95.0827_216.5;107.0499_179.0;121.1006_328.8;123.0805_237.3;123.1158_212.3;149.0952_457.9;150.0994_183.1;151.1119_541.1;153.053_299.7;173.1294_179.0;177.125_187.3;183.1382_499.5;203.1418_170.7;205.1581_362.1;209.1179_999.0;235.1309_874.1;249.1485_387.1 20 43 891 891_CNP0327282 0.7365430039562091 0.7006610429127357 InChI=1S/C16H24O3/c1-14(2)10-5-8-16(4)11(9-13(18)19-16)15(10,3)7-6-12(14)17/h10-11H,5-9H2,1-4H3 1492.0;1492.0;1256.0;808.0;1492.0;1144.0;1144.0;1492.0;696.0;348.0;1539.0;1044.0;1439.0;1639.0;1244.0;1144.0;796.0;1504.0;1516.0;1404.0 2 57.0693:[C]([C])([C])[C];67.0532:[C]([C])[C]([C])[C];87.0441:[C]([C])([C])O[C]=O;95.0827:[C]([C])[C]([C])[C][C][C];121.1006:[C]1[C][C]C([C])([C])[C][C]1[C];123.0805:[C]1[C]C([C]([C])[C][C]1[C])=O;123.1158:[C]1[C][C]C([C])([C])[C][C]1[C];134.1053:[C]1[C][C]C([C])([C])[C]([C])[C]1[C];149.0952:[C]1[C]C([C]([C])[C]([C][C])[C]1[C])=O;150.0994:[C]1[C]C([C]([C])[C]([C][C])[C]1[C])=O;151.1119:[C]1[C]C(C([C])([C])[C]([C])[C]1[C])=O;153.053:[C]([C][C]=O)[C]([C])[C][C]C(=O)[O];177.125:[C]([C])C1([C])[C][C][C][C]([C])[C]1[C][C]=O;183.1382:[C][C]C(C([C])([C])[C][C][C][C]([C])[O])=O;203.1418:[C]1[C]C([C]([C])[C]2[C][C][C]([C])[C]([C])C12[C])=O;205.1581:[C]1[C]C(C([C])([C])[C]2[C][C][C]([C])[C]C12[C])=O;209.1179:[C]([C][C]=O)[C]1[C][C][C]C2([C])[C]1[C]C(=O)O2;220.1093:[C]1[C]C([C]([C])[C]C1([C])[C]2[C]C(=O)O[C]2[C])=O;235.1309:[C]1[C]C([C][C]2[C][C]C3([C])[C]([C]C(=O)O3)C12[C])=O;249.1485:[C]1[C]C([C]([C])[C]2[C][C]C3([C])[C]([C]C(=O)O3)C12[C])=O 264.172544628 CNP0430438 C16H24O3 57.0693:[C4H7+H]+H+;67.0532:[C5H8-H]+;87.0441:[C4H5O2+H]+H+;95.0827:[C7H12-H]+;121.1006:[C9H14-H]+;123.0805:[C8H11O]+;123.1158:[C9H14]+H+;134.1053:[C10H16-2H]+;149.0952:[C10H15O-2H]+;150.0994:[C10H15O-H]+;151.1119:[C10H16O-H]+;153.053:[C8H10O3-H]+;177.125:[C12H18O-H]+;183.1382:[C11H18O2]+H+;203.1418:[C14H21O-2H]+;205.1581:[C14H22O-H]+;209.1179:[C12H15O3+H]+H+;220.1093:[C13H17O3-H]+;235.1309:[C14H18O3]+H+;249.1485:[C15H21O3]+ UHFFFAOYSA JQBCYOREBVVBBP 790.7643141085506 57.0693_749.2;67.0532_220.6;87.0441_233.1;95.0827_216.5;121.1006_328.8;123.0805_237.3;123.1158_212.3;134.1053_166.5;149.0952_457.9;150.0994_183.1;151.1119_541.1;153.053_299.7;177.125_187.3;183.1382_499.5;203.1418_170.7;205.1581_362.1;209.1179_999.0;220.1093_353.8;235.1309_874.1;249.1485_387.1 20 43 891 891_CNP0430438 0.7784417621401662 0.6988586630838991 InChI=1S/C16H24O3/c1-9-5-8-16-10(2)12(14(17)18)13(19-4)15(16,3)7-6-11(9)16/h9,11,13H,5-8H2,1-4H3,(H,17,18) 696.0;696.0;1492.0;696.0;1803.0;696.0;1492.0;1144.0;1392.0;696.0;348.0;1044.0;1144.0;1856.0;1756.0;1592.0;1492.0;1492.0;1144.0;1044.0 2 57.0693:[C][C][C][C];67.0532:[C]([C][C])[C][C];87.0441:[C]([C][C][O])O[C];93.0708:[C]1[C][C][C]([C])[C]1[C];95.0827:[C]([C])([C])[C]([C])[C][C];121.1006:[C]1[C][C]2[C][C][C][C]2[C]1[C];123.1158:[C]1[C][C]2[C][C][C][C]2[C]1[C];133.101:[C]1[C][C]C([C][C])([C][C])[C]1[C];134.1053:[C]1[C][C]C([C][C])([C][C])[C]1[C];150.0994:[C]1[C][C][C]([C][C])C1([C])[C]O[C];151.1119:[C]1[C][C][C]([C][C])C1([C])[C]O[C];153.053:C([C])(=C([C]O[C])C(=O)[O])[C][C];173.1294:[C]1[C][C]2[C]([C])[C][C]C2(C([C])=[C])[C]1[C];177.125:[C]1[C][C]C2([C])C([C])=[C][C](C12[C])O[C];203.1418:[C]1[C][C]2[C][C][C]C32C([C])=[C][C](C13[C])O[C];205.1581:[C]1[C][C]2[C]([C])[C][C]C32C([C])=[C][C]([C]13)O[C];209.1179:[C]1[C][C][C]2C([C])=C([C](C12[C])O[C])C(=O)[O];220.1093:[C]1[C][C]([C])[C]2C([C])=C([C](C12[C])O[C])C(=O)[O];235.1309:[C]1[C][C]2[C][C][C]C32[C]=C([C](C13[C])O[C])C(=O)[O];249.1485:[C]1[C][C]2[C][C][C]C32C([C])=C([C](C13[C])O[C])C(=O)[O] 264.172544628 CNP0386001 C16H24O3 57.0693:[C4H8]+H+;67.0532:[C5H8-H]+;87.0441:[C4H5O2+H]+H+;93.0708:[C7H10-H]+;95.0827:[C7H11]+;121.1006:[C9H13]+;123.1158:[C9H13+H]+H+;133.101:[C10H15-2H]+;134.1053:[C10H15-H]+;150.0994:[C10H16O-2H]+;151.1119:[C10H16O-H]+;153.053:[C8H10O3-H]+;173.1294:[C13H18-H]+;177.125:[C12H16O]+H+;203.1418:[C14H19O]+;205.1581:[C14H20O]+H+;209.1179:[C12H16O3]+H+;220.1093:[C13H17O3-H]+;235.1309:[C14H18O3]+H+;249.1485:[C15H21O3]+ UHFFFAOYSA JRFWRMCTZCWPFA 788.730152706929 57.0693_749.2;67.0532_220.6;87.0441_233.1;93.0708_195.6;95.0827_216.5;121.1006_328.8;123.1158_212.3;133.101_499.5;134.1053_166.5;150.0994_183.1;151.1119_541.1;153.053_299.7;173.1294_179.0;177.125_187.3;203.1418_170.7;205.1581_362.1;209.1179_999.0;220.1093_353.8;235.1309_874.1;249.1485_387.1 20 43 891 891_CNP0386001 0.8161146265151878 0.6984604095336654 InChI=1S/C16H24O3/c1-9-11(6-7-17)10(2)14(18)12-8-16(3,4)15(19-5)13(9)12/h15,17-18H,6-8H2,1-5H3 696.0;808.0;1156.0;1256.0;696.0;1684.0;1584.0;1772.0;1684.0;696.0;348.0;2120.0;1772.0;1784.0;1684.0;1324.0;1144.0;1244.0;1224.0;1144.0;1572.0 2 57.0693:[C]([C])([C])[C];67.0532:C([C])([C])([C])[C];91.0542:[c]1[C]C([C])([C])[C][c]1;93.0708:[C][C]c([c][C])[c][C];95.0827:[C][C]c([c][C])[c][C];105.0696:[c]([C])[c][c][C][C]([C])[C];107.0499:[c]([C])c([C])c([C])[c][O];117.0683:[c]([C])c1[c][C]C([C])([C])[C]1;121.1006:[c]([C])c1[c][C]C([C])([C])[C]1;123.0805:[c]1[C]C([C])([C])[C]([c]1)O[C];149.0952:c1([C])c([C])c([C])c(c([C])[c]1)[O];150.0994:c1([C])c([C])c([C])c(c([C])[c]1)[O];151.1119:[c]([C])c1[c][C]C([C])([C])[C]1O[C];177.125:c1([C])[c]c([C])c(c([C][C]([C])[C])[c]1)[O];183.1382:[C]([C][c]c([C])[c][C]([C]([C])[C])O[C])[O];203.1418:c1([C])[c]c([C])[c]c2[C]C([C])([C])[C](c12)O[C];205.1581:[C][C]c1c([C])[c]c([C][C]([C])[C])c(c1[C])[O];209.1179:[C]([C]c1c([C])c([c]c(c1[C])[O])[C]O[C])[O];220.1093:[C]([C][c][c]c1c([C]C([C])([C])[C]1O[C])[c][O])[O];235.1309:[C]([C]c1[c]c2c([C]C([C])([C])[C]2O[C])c([c]1)[O])[O];249.1485:[C]([C]c1[c]c2c([C]C([C])([C])[C]2O[C])c(c1[C])[O])[O] 264.172544628 CNP0257147 C16H24O3 57.0693:[C4H8]+H+;67.0532:[C5H8-H]+;91.0542:[C7H8-H]+;93.0708:[C7H9]+;95.0827:[C7H9+H]+H+;105.0696:[C8H11-2H]+;107.0499:[C7H9O-2H]+;117.0683:[C9H11-2H]+;121.1006:[C9H11+H]+H+;123.0805:[C8H12O-H]+;149.0952:[C10H11O+H]+H+;150.0994:[C10H11O+2H]+H+;151.1119:[C10H15O]+;177.125:[C12H15O+H]+H+;183.1382:[C11H18O2]+H+;203.1418:[C14H17O+H]+H+;205.1581:[C14H18O+2H]+H+;209.1179:[C12H16O3]+H+;220.1093:[C13H18O3-2H]+;235.1309:[C14H18O3]+H+;249.1485:[C15H21O3]+ UHFFFAOYSA OCWNKEZMOMOVTR 788.2806847385335 57.0693_749.2;67.0532_220.6;91.0542_303.9;93.0708_195.6;95.0827_216.5;105.0696_582.8;107.0499_179.0;117.0683_199.8;121.1006_328.8;123.0805_237.3;149.0952_457.9;150.0994_183.1;151.1119_541.1;177.125_187.3;183.1382_499.5;203.1418_170.7;205.1581_362.1;209.1179_999.0;220.1093_353.8;235.1309_874.1;249.1485_387.1 21 43 891 891_CNP0257147 0.6976294719459081 0.6929801949160767 InChI=1S/C16H24O3/c1-18-15-12-9-11-14(16(15)19-2)10-7-5-3-4-6-8-13-17/h9,11-13H,3-8,10H2,1-2H3 696.0;1291.0;708.0;808.0;1684.0;1224.0;1772.0;1684.0;1572.0;1291.0;720.0;360.0;1772.0;808.0;1572.0;1572.0;1572.0;1772.0;1672.0;808.0;908.0;1324.0;808.0;1224.0 2 57.0693:[C]([C])[C][C];67.0532:[C]([C])[C][C][C];79.0206:[c]([c])[c][c]O[C];87.0441:[c]([c]O[C])O[C];91.0542:[C]([C])[C][c][c][c][c];93.0708:[C]([C])[C][c][c][c][c];95.0827:[C]([C][C][C])[C][C][C];105.0696:[C]([C])[C][C][c][c][c][c];107.0499:[c]1[c][c][c]c([c]1)O[C];121.1006:[C][C][C][C][C][c][c][c][c];123.0805:[C]([C])[C]c([c][c])[c]O[C];123.1158:[C]([C][C][C][C][c][c][c])[C];133.101:[C]([C][C][C][C][c][c][c][c])[C];134.1053:[C]([C][C][C][C][c][c][c][c])[C];149.0952:[C]([C])[C]c1[c][c][c][c]c1O[C];150.0994:[C]([C])[C]c1[c][c][c][c]c1O[C];151.1119:[C]([C][C][C][C][c][c])[C][C][C]=O;177.125:[C][C][C][C][C]c1[c][c][c][c]c1O[C];183.1382:[C]([C][C][C][C][c][c]O[C])[C][C][C]=O;203.1418:[C]([C][C][C][C]c1[c][c][c][c]c1O[C])[C][C];205.1581:[C]([C][C][C][C]c1[c][c][c][c]c1O[C])[C][C];209.1179:[C]([C][C][C][C][c]c([c][O])O[C])[C][C][C]=O;235.1309:[C]([C][C][C][C]c1[c][c][c]c(c1[O])[O])[C][C][C]=O;249.1485:[C]([C][C][C][C]c1[c][c][c]c(c1O[C])[O])[C][C][C]=O 264.172544628 CNP0189652 C16H24O3 57.0693:[C4H8]+H+;67.0532:[C5H9-2H]+;79.0206:[C5H4O-H]+;87.0441:[C4H6O2]+H+;91.0542:[C7H9-2H]+;93.0708:[C7H9]+;95.0827:[C7H13-2H]+;105.0696:[C8H11-2H]+;107.0499:[C7H5O+H]+H+;121.1006:[C9H13]+;123.0805:[C8H11O]+;123.1158:[C9H14]+H+;133.101:[C10H15-2H]+;134.1053:[C10H15-H]+;149.0952:[C10H11O+H]+H+;150.0994:[C10H11O+2H]+H+;151.1119:[C10H16O-H]+;177.125:[C12H15O+H]+H+;183.1382:[C11H18O2]+H+;203.1418:[C14H19O]+;205.1581:[C14H19O+H]+H+;209.1179:[C12H18O3-H]+;235.1309:[C14H18O3]+H+;249.1485:[C15H21O3]+ UHFFFAOYSA CQJHXJXMZCEKEG 782.095728122093 57.0693_749.2;67.0532_220.6;79.0206_183.1;87.0441_233.1;91.0542_303.9;93.0708_195.6;95.0827_216.5;105.0696_582.8;107.0499_179.0;121.1006_328.8;123.0805_237.3;123.1158_212.3;133.101_499.5;134.1053_166.5;149.0952_457.9;150.0994_183.1;151.1119_541.1;177.125_187.3;183.1382_499.5;203.1418_170.7;205.1581_362.1;209.1179_999.0;235.1309_874.1;249.1485_387.1 24 43 891 891_CNP0189652 0.7282409848051307 0.6867801905948409 InChI=1S/C16H24O3/c1-10-5-6-11-13-12(10)15(11,2)7-4-8-16(13,9-19-3)14(17)18/h5,11-13H,4,6-9H2,1-3H3,(H,17,18) 1492.0;696.0;1392.0;708.0;1144.0;796.0;1856.0;1392.0;1144.0;1392.0;696.0;348.0;1044.0;1244.0;696.0;1392.0;796.0;696.0;696.0;1044.0 2 57.0693:[C]([C])[C][C];67.0532:C([C])(=[C])[C][C];87.0441:[C]([C])[C]C(=O)[O];91.0542:[C]([C])[C]1[C][C][C]1[C];93.0708:C([C])(=[C])[C][C][C][C];95.0827:C([C])(=[C])[C][C]([C])[C];105.0696:[C]1[C]=[C][C]2[C][C]1[C]2[C];117.0683:[C]1[C]=[C][C]2[C][C]1C2([C])[C];121.1006:[C]1[C]=C([C])[C]2[C][C]1[C]2[C];123.1158:[C]([C][C])C1([C])[C]([C])[C][C]1;133.101:[C]1[C]=C([C])[C]2[C][C]1C2([C])[C];134.1053:[C]1[C]=C([C])[C]2[C][C]1C2([C])[C];173.1294:[C]1[C]=C([C])[C]2[C]3[C]1C2([C])[C][C][C][C]3;177.125:[C]1[C]=C([C])[C]2[C]([C]1[C]2[C])[C][C]O[C];203.1418:[C]1[C]=[C][C]2[C]3[C]1C2([C])[C][C][C][C]3[C]O[C];205.1581:[C]1[C]=C([C])[C]2[C]3[C]1C2([C])[C][C][C][C]3[C][O];209.1179:[C]1[C][C]C([C]O[C])([C]2[C]C1([C])[C]2)C(=O)[O];220.1093:[C]1[C]=[C][C]2[C]([C]1C2([C])[C])[C]([C]O[C])C(=O)[O];235.1309:[C]1[C]=[C][C]2[C]3[C]1[C]2[C][C][C]C3([C]O[C])C(=O)[O];249.1485:[C]1[C]=[C][C]2[C]3[C]1C2([C])[C][C][C]C3([C]O[C])C(=O)[O] 264.172544628 CNP0144400 C16H24O3 57.0693:[C4H7+H]+H+;67.0532:[C5H6]+H+;87.0441:[C4H5O2+H]+H+;91.0542:[C7H9-2H]+;93.0708:[C7H9]+;95.0827:[C7H10]+H+;105.0696:[C8H9]+;117.0683:[C9H11-2H]+;121.1006:[C9H12]+H+;123.1158:[C9H14]+H+;133.101:[C10H14-H]+;134.1053:[C10H14]+;173.1294:[C13H17]+;177.125:[C12H16O]+H+;203.1418:[C14H19O]+;205.1581:[C14H20O]+H+;209.1179:[C12H18O3-H]+;220.1093:[C13H17O3-H]+;235.1309:[C14H18O3]+H+;249.1485:[C15H21O3]+ UHFFFAOYSA YRNVWPXTFQGFGI 775.0984186325134 57.0693_749.2;67.0532_220.6;87.0441_233.1;91.0542_303.9;93.0708_195.6;95.0827_216.5;105.0696_582.8;117.0683_199.8;121.1006_328.8;123.1158_212.3;133.101_499.5;134.1053_166.5;173.1294_179.0;177.125_187.3;203.1418_170.7;205.1581_362.1;209.1179_999.0;220.1093_353.8;235.1309_874.1;249.1485_387.1 20 43 891 891_CNP0144400 0.789382992989369 0.6865805044415109 InChI=1S/C16H24O3/c1-9(17)5-6-13-15(3)7-11-10(2)14(18)19-12(11)8-16(13,15)4/h9,11-13,17H,2,5-8H2,1,3-4H3 808.0;1068.0;1044.0;1056.0;1516.0;1492.0;1244.0;1044.0;696.0;348.0;1504.0;1056.0;1244.0;1044.0;1256.0;1156.0;1256.0;1156.0;1056.0;1256.0;1056.0;1056.0 2 57.0693:[C][C][C][C];67.0532:[C]1([C])[C][C]1[C];79.0206:C(=[C])([C][C])[C]=O;93.0708:[C]1([C])C([C])([C])[C]1[C];95.0827:[C]1([C])C([C])([C])[C]1[C];107.0499:C(=[C])([C][C][C][C])[C]=O;121.1006:[C]1[C]C2([C])[C]C2([C])[C][C]1;123.0805:[C]([C][C][O])[C]1[C]([C])[C]1[C];123.1158:[C]([C])[C]1C([C])([C])C1([C])[C];133.101:[C]1[C]C2([C])[C]([C])C2([C])[C][C]1;134.1053:[C]1[C]C2([C])[C]([C])C2([C])[C][C]1;149.0952:[C]1[C]C2([C])[C]([C])C2([C])[C][C]1[O];150.0994:[C]1[C]C2([C])[C]([C])C2([C])[C][C]1[O];151.1119:[C]1[C]C2([C])[C]([C])C2([C])[C][C]1[O];173.1294:[C]([C])[C]1C2([C])[C][C]([C]=[C])[C][C]C12[C];177.125:[C](=[C])[C]1[C]C2([C])[C]([C])C2([C])[C][C]1[O];183.1382:[C]([C][C]([C])[O])[C]1[C]([C])C1([C])[C][C][O];203.1418:[C]([C])[C]1C2([C])[C][C](C(=[C])[C]=O)[C][C]C12[C];205.1581:[C]([C][C][O])[C]1C2([C])[C][C]([C]=[C])[C][C]C12[C];209.1179:[C]([C][C]([C])[O])[C][C]([C])[C][C]OC([C]=[C])=O;235.1309:[C]([C][C][O])[C]1[C]2[C][C]3C(=[C])C(=O)O[C]3[C]C12[C];249.1485:[C]([C][C][O])[C]1C2([C])[C][C]3C(=[C])C(=O)O[C]3[C]C12[C] 264.172544628 CNP0079555 C16H24O3 57.0693:[C4H7+H]+H+;67.0532:[C5H7]+;79.0206:[C5H4O-H]+;93.0708:[C7H11-2H]+;95.0827:[C7H11]+;107.0499:[C7H8O-H]+;121.1006:[C9H13]+;123.0805:[C8H13O-2H]+;123.1158:[C9H15]+;133.101:[C10H15-2H]+;134.1053:[C10H15-H]+;149.0952:[C10H15O-2H]+;150.0994:[C10H15O-H]+;151.1119:[C10H15O]+;173.1294:[C13H19-2H]+;177.125:[C12H17O]+;183.1382:[C11H19O2]+;203.1418:[C14H19O]+;205.1581:[C14H21O]+;209.1179:[C12H18O3-H]+;235.1309:[C14H18O3]+H+;249.1485:[C15H21O3]+ UHFFFAOYSA FDFBRCKWUMZDTG 774.8730533354525 57.0693_749.2;67.0532_220.6;79.0206_183.1;93.0708_195.6;95.0827_216.5;107.0499_179.0;121.1006_328.8;123.0805_237.3;123.1158_212.3;133.101_499.5;134.1053_166.5;149.0952_457.9;150.0994_183.1;151.1119_541.1;173.1294_179.0;177.125_187.3;183.1382_499.5;203.1418_170.7;205.1581_362.1;209.1179_999.0;235.1309_874.1;249.1485_387.1 22 43 891 891_CNP0079555 0.7736821669173409 0.6726678986614703 InChI=1S/C16H24O3/c1-14-6-10-2-3-11(14)13(18)15(9-17)5-4-12(15)16(19,7-10)8-14/h2-3,10-13,17-19H,4-9H2,1H3 1756.0;1156.0;1144.0;1392.0;1492.0;1492.0;1392.0;1144.0;796.0;348.0;1656.0;1492.0;1756.0;1056.0;1156.0;796.0;696.0;696.0;1756.0;1492.0;1392.0 2 57.0693:[C]([C])([C])[C];67.0532:[C]1[C][C][C]1[C];87.0441:[C]([C])([C][C][O])[O];93.0708:[C](=[C])[C]C([C])([C])[C];95.0827:[C](=[C])[C]C([C])([C])[C];121.1006:[C]([C])([C]C([C])([C])[C][C])[C];123.0805:[C](=[C])[C]([C][O])C([C])([C])[C];123.1158:[C]([C])([C]C([C])([C])[C][C])[C];133.101:[C]1=[C][C]2[C]C([C])([C][C][C]2)[C]1;134.1053:[C]1=[C][C]2[C]C([C])([C][C][C]2)[C]1;149.0952:[C]1=[C][C]2[C]C([C])([C][C]([C]2)[O])[C]1;150.0994:[C]1=[C][C]2[C]C([C])([C][C]([C]2)[O])[C]1;151.1119:[C]1=[C][C]2[C]C([C])([C][C]([C]2)[O])[C]1;173.1294:[C]1[C][C](C1([C][O])[C][O])C([C])([C])[O];177.125:[C]=[C][C]1[C][C]([C])[C]C([C]1)([C][C][C])[O];183.1382:[C]1[C][C]([C]1[C][O])C([C])([C][C]([C])[C])[O];203.1418:[C]1=[C][C]2[C]C([C])([C]C([C]2)([C]3[C][C][C]3)[O])[C]1;209.1179:[C](=[C])[C][C](C1([C][C][C]1C([C])([C])[O])[C][O])[O];220.1093:[C]1=[C][C]2[C][C]3[C]C([C]2)([C][C]([C][O])[C]([C]13)[O])[O];235.1309:[C]1=[C][C]2[C]C3([C])[C]C([C]2)([C][C]([C][O])[C]([C]13)[O])[O];249.1485:[C]1=[C][C]2[C][C]3[C]C([C]2)([C]4[C][C]C4([C][O])[C]([C]13)[O])[O] 264.172544628 CNP0090786 C16H24O3 57.0693:[C4H7+H]+H+;67.0532:[C5H5+H]+H+;87.0441:[C4H6O2]+H+;93.0708:[C7H10-H]+;95.0827:[C7H10]+H+;121.1006:[C9H13]+;123.0805:[C8H12O-H]+;123.1158:[C9H13+H]+H+;133.101:[C10H12]+H+;134.1053:[C10H12+H]+H+;149.0952:[C10H14O-H]+;150.0994:[C10H14O]+;151.1119:[C10H14O]+H+;173.1294:[C9H15O3+H]+H+;177.125:[C12H18O-H]+;183.1382:[C11H18O2]+H+;203.1418:[C14H17O+H]+H+;209.1179:[C12H18O3-H]+;220.1093:[C13H17O3-H]+;235.1309:[C14H20O3-H]+;249.1485:[C15H21O3]+ UHFFFAOYSA LUGIWQTXOOLMJW 759.1713209808443 57.0693_749.2;67.0532_220.6;87.0441_233.1;93.0708_195.6;95.0827_216.5;121.1006_328.8;123.0805_237.3;123.1158_212.3;133.101_499.5;134.1053_166.5;149.0952_457.9;150.0994_183.1;151.1119_541.1;173.1294_179.0;177.125_187.3;183.1382_499.5;203.1418_170.7;209.1179_999.0;220.1093_353.8;235.1309_874.1;249.1485_387.1 21 43 891 891_CNP0090786 0.7643610769567611 0.672438645823309 InChI=1S/C16H24O3/c1-10-9-19-12-8-16(17)7-5-6-11(2)15(16,3)14(18-4)13(10)12/h9,11,14,17H,5-8H2,1-4H3 696.0;1592.0;1056.0;796.0;1256.0;2151.0;696.0;1144.0;696.0;348.0;1056.0;1156.0;1244.0;1056.0;1256.0;1156.0;1715.0;796.0 2 57.0693:[C]([C])[C][C];67.0532:[C]([C])([C])[C][C];79.0206:c1([C])[c]o[c][c]1;87.0441:[c]([C][C]([C])[O])o;107.0499:c1([C])[c]oc([C])c1[C];121.1006:[C]1[C][C][C]([C])[C]([C])[C]1[C];123.0805:[C]1[C][C]C([C])([C]([C])[C]1)[O];123.1158:[C]1[C][C][C]([C])[C]([C])[C]1[C];150.0994:[C]1[C][C]C([C])(C([C])([C]1[C])[C])[O];151.1119:[C]1[C][C]C([C])(C([C])([C]1[C])[C])[O];177.125:[C]1[C][C]C2([C][c][c][C]C2([C])[C]1[C])[O];183.1382:[C]1[C][C]C([C])(C([C])([C]1[C])[C]O[C])[O];203.1418:[C]1[C][C][C]([C]c2[c]c([C])[c]o2)[C]([C])[C]1[C];205.1581:[C]1[C][C][C]([C]c2[c]c([C])[c]o2)[C]([C])[C]1[C];209.1179:c1([C])[c]oc2[C]C([C])([C]([C])[C](c12)O[C])[O];220.1093:[C][C][C]C1([C]c2c([c][c]o2)[C]([C]1[C])O[C])[O];235.1309:[C]1[C][C]C2([C]c3c([c][c]o3)[C](C2([C])[C]1)O[C])[O];249.1485:[C]1[C][C]C2([C]c3c([c][c]o3)[C](C2([C])[C]1[C])O[C])[O] 264.172544628 CNP0278199 C16H24O3 57.0693:[C4H8]+H+;67.0532:[C5H9-2H]+;79.0206:[C5H4O-H]+;87.0441:[C4H5O2+H]+H+;107.0499:[C7H6O]+H+;121.1006:[C9H14-H]+;123.0805:[C8H13O-2H]+;123.1158:[C9H14]+H+;150.0994:[C10H16O-2H]+;151.1119:[C10H16O-H]+;177.125:[C12H16O]+H+;183.1382:[C11H20O2-H]+;203.1418:[C14H18O]+H+;205.1581:[C14H18O+2H]+H+;209.1179:[C12H16O3]+H+;220.1093:[C13H17O3-H]+;235.1309:[C14H18O3]+H+;249.1485:[C15H21O3]+ UHFFFAOYSA SIYTYNVDUNLHNR 758.9125867966625 57.0693_749.2;67.0532_220.6;79.0206_183.1;87.0441_233.1;107.0499_179.0;121.1006_328.8;123.0805_237.3;123.1158_212.3;150.0994_183.1;151.1119_541.1;177.125_187.3;183.1382_499.5;203.1418_170.7;205.1581_362.1;209.1179_999.0;220.1093_353.8;235.1309_874.1;249.1485_387.1 18 43 891 891_CNP0278199 0.6862128017368981 0.6700849536208627 InChI=1S/C16H24O3/c1-10-11(17)6-16(19-5)9-15(18)8-13(2,3)7-12(15)14(10,16)4/h12,18H,1,6-9H2,2-5H3 696.0;1156.0;1392.0;1056.0;1392.0;696.0;1156.0;1056.0;696.0;348.0;1056.0;1492.0;1256.0;1392.0;1492.0;1392.0;1392.0;1492.0;1156.0;1144.0 2 57.0693:[C]([C])([C])[C];67.0532:[C](=[C])[C]([C])[C];87.0441:[C]([C][C]O[C])[O];93.0708:[C]1[C]C([C])([C])[C][C]1;95.0827:[C]1[C]C([C])([C])[C][C]1;107.0499:C1(=[C])C([C][C][C]1[C])=O;121.1006:[C](=[C])[C]([C])[C][C][C]([C])[C];123.0805:C1(=[C])C([C][C]([C])[C]1[C])=O;123.1158:[C](=[C])[C]([C])[C][C][C]([C])[C];149.0952:C(=[C])([C]=O)[C]([C])[C][C][C]([C])[C];150.0994:C(=[C])([C]=O)[C]([C])[C][C][C]([C])[C];151.1119:C(=[C])([C]=O)[C]([C])[C][C][C]([C])[C];153.053:[C](=[C])C([C][C]([C][C][O])O[C])=O;177.125:[C]12[C]C([C])([C])[C]C2([C][C]([C])[C]1[C])[O];183.1382:[C]12[C][C]([C])[C]C2([C][C]([C]1[C])O[C])[O];203.1418:[C](=[C])C1([C])[C]2[C]C([C])([C])[C]C2([C][C]1[C])[O];205.1581:[C](=[C])C1([C])[C]2[C]C([C])([C])[C]C2([C][C]1[C])[O];209.1179:C1(=[C])C([C]C2([C]C([C])([C]C12[C])[O])O[C])=O;235.1309:C1(=[C])C([C]C2([C]C3([C][C][C][C]3C12[C])[O])O[C])=O;249.1485:C1(=[C])C([C]C2([C]C3([C][C]([C])[C][C]3C12[C])[O])O[C])=O 264.172544628 CNP0413344 C16H24O3 57.0693:[C4H8]+H+;67.0532:[C5H6]+H+;87.0441:[C4H6O2]+H+;93.0708:[C7H10-H]+;95.0827:[C7H10]+H+;107.0499:[C7H6O]+H+;121.1006:[C9H14-H]+;123.0805:[C8H8O+2H]+H+;123.1158:[C9H14]+H+;149.0952:[C10H14O-H]+;150.0994:[C10H14O]+;151.1119:[C10H14O]+H+;153.053:[C8H10O3-H]+;177.125:[C12H18O-H]+;183.1382:[C11H17O2+H]+H+;203.1418:[C14H20O-H]+;205.1581:[C14H20O]+H+;209.1179:[C12H16O3]+H+;235.1309:[C14H18O3]+H+;249.1485:[C15H21O3]+ UHFFFAOYSA LKHRICKNQALAJX 756.2562156184493 57.0693_749.2;67.0532_220.6;87.0441_233.1;93.0708_195.6;95.0827_216.5;107.0499_179.0;121.1006_328.8;123.0805_237.3;123.1158_212.3;149.0952_457.9;150.0994_183.1;151.1119_541.1;153.053_299.7;177.125_187.3;183.1382_499.5;203.1418_170.7;205.1581_362.1;209.1179_999.0;235.1309_874.1;249.1485_387.1 20 43 891 891_CNP0413344 0.7608863470701567 0.6560049897350584 InChI=1S/C16H24O3/c1-2-3-4-5-6-7-8-13-19-16(18)14-9-11-15(17)12-10-14/h9-12,17H,2-8,13H2,1H3 348.0;1772.0;1584.0;2067.0;696.0;448.0;448.0;348.0;448.0;348.0;920.0;1224.0 2 57.0693:[C]([C])[C][C];67.0532:[c][c][c][c][c];79.0206:[c][c]c([c])[C]=O;87.0441:[C]([C])[C]O[C]=O;107.0499:[c]1[c]c([c][c][c]1)[C]=O;153.053:[c]1[c]c([c][c]c1[O])C(=O)O[C];183.1382:[C]([C])[C][C][C][C][C][C][C]OC([c])=O;205.1581:[C]([C])[C][C][C][C][C][C][C]O[C]c([c])[c][c];209.1179:[C]([C])[C][C][C]OC(c1[c][c]c([c][c]1)[O])=O;220.1093:[C]([C])[C][C][C][C]OC(c1[c][c]c([c][c]1)[O])=O;235.1309:[C]([C])[C][C][C][C][C]OC(c1[c][c]c([c][c]1)[O])=O;249.1485:[C]([C])[C][C][C][C][C][C]OC(c1[c][c]c([c][c]1)[O])=O 264.172544628 CNP0388641 C16H24O3 57.0693:[C4H9]+;67.0532:[C5H4+2H]+H+;79.0206:[C5H3O]+;87.0441:[C4H6O2]+H+;107.0499:[C7H4O+2H]+H+;153.053:[C8H7O3+H]+H+;183.1382:[C11H19O2]+;205.1581:[C14H22O-H]+;209.1179:[C12H15O3+H]+H+;220.1093:[C13H17O3-H]+;235.1309:[C14H19O3]+;249.1485:[C15H21O3]+ UHFFFAOYSA MBNSKHJDYXPONL 740.3656033210308 57.0693_749.2;67.0532_220.6;79.0206_183.1;87.0441_233.1;107.0499_179.0;153.053_299.7;183.1382_499.5;205.1581_362.1;209.1179_999.0;220.1093_353.8;235.1309_874.1;249.1485_387.1 12 43 891 891_CNP0388641 0.6870200123354012 0.6506425183448868 InChI=1S/C16H24O3/c1-14-6-4-5-9-7-10(14)13-11(17)8-12(19-3)16(13,18)15(9,14)2/h8-10,12-13,17-18H,4-7H2,1-3H3 1144.0;1492.0;1056.0;1156.0;696.0;1144.0;1144.0;1492.0;696.0;348.0;1044.0;1144.0;1492.0;1392.0;1392.0;796.0;1392.0 2 57.0693:[C]([C])[C][C];67.0532:[C]([C])[C]([C])[C];87.0441:[C](=[C][C]O[C])[O];95.0827:[C][C][C][C]([C])[C][C];121.1006:[C]1[C][C][C]2[C][C][C]1[C]2[C];123.1158:[C]1[C][C][C]2[C][C][C]1[C]2[C];149.0952:[C]1[C][C]2[C][C](C1([C])C2([C])[C])[O];150.0994:[C]1[C][C]2[C][C](C1([C])C2([C])[C])[O];151.1119:[C]1[C][C]2[C][C](C1([C])C2([C])[C])[O];177.125:[C]1[C][C]C2([C])[C]3[C][C]1C2([C])[C]([C]3)[O];183.1382:[C]1[C][C][C]([C])C([C])([C]1)[C]([C]O[C])[O];203.1418:[C]1[C][C]C2([C])[C]3[C][C]1C2([C])[C]([C]O[C])[C]3;205.1581:[C]1[C][C]C2([C])[C]3[C][C]1C2([C])[C]([C]O[C])[C]3;209.1179:[C]1[C][C]2[C]3C(=[C][C](C3(C1([C])[C]2)[O])O[C])[O];220.1093:[C]1([C])[C][C]2[C]3C(=[C][C](C3(C1([C])[C]2)[O])O[C])[O];235.1309:[C]1[C][C][C]2[C]3[C][C]1[C]2C4([C]([C]=C([C]34)[O])O[C])[O];249.1485:[C]1[C][C][C]2[C]3[C][C]1C2([C])C4([C]([C]=C([C]34)[O])O[C])[O] 264.172544628 CNP0095604 C16H24O3 57.0693:[C4H7+H]+H+;67.0532:[C5H8-H]+;87.0441:[C4H6O2]+H+;95.0827:[C7H12-H]+;121.1006:[C9H13]+;123.1158:[C9H13+H]+H+;149.0952:[C10H14O-H]+;150.0994:[C10H14O]+;151.1119:[C10H14O]+H+;177.125:[C12H18O-H]+;183.1382:[C11H18O2]+H+;203.1418:[C14H19O]+;205.1581:[C14H19O+H]+H+;209.1179:[C12H15O3+H]+H+;220.1093:[C13H17O3-H]+;235.1309:[C14H18O3]+H+;249.1485:[C15H21O3]+ UHFFFAOYSA HLBDFWVKKWDTCV 734.3135314188345 57.0693_749.2;67.0532_220.6;87.0441_233.1;95.0827_216.5;121.1006_328.8;123.1158_212.3;149.0952_457.9;150.0994_183.1;151.1119_541.1;177.125_187.3;183.1382_499.5;203.1418_170.7;205.1581_362.1;209.1179_999.0;220.1093_353.8;235.1309_874.1;249.1485_387.1 17 43 891 891_CNP0095604 0.7355681962282301 0.649187691986449 InChI=1S/C16H24O3/c1-12(2)5-4-9-16(3,19)10-8-13-11-14(17)6-7-15(13)18/h5-7,11,17-19H,4,8-10H2,1-3H3 448.0;796.0;1684.0;1584.0;1584.0;348.0;696.0;348.0;808.0;908.0;1772.0;708.0;1772.0;1672.0;1772.0;1684.0;1672.0 2 57.0693:C([C])([C])=[C];67.0532:[C]([C][C])=[C][C];79.0206:[c]([c][c][c])[c][O];107.0499:[c]1[c][c][c]c([C])c1[O];121.1006:[C]([C][C][C]([C])[C])=C([C])[C];123.0805:[C]([C])C([C])([C][C][c][c])[O];123.1158:[C]([C][C][C]([C])[C])=C([C])[C];150.0994:[C]([C][C]C([C])([C][C][c])[O])=[C][C];151.1119:[C]([C][C]C([C])([C][C][c])[O])=[C][C];153.053:[C]([C]c([c][c][O])[c][O])[C]([C])[O];177.125:[C]([C][C]C([C])([C][C][c][c])[O])=C([C])[C];183.1382:[C]([C][C]C([C])([C][C][c][c][O])[O])=[C][C];203.1418:[C]([C][C]C([C])([C][C]c([c])[c][c])[O])=C([C])[C];205.1581:[C]([C][C]C([C])([C][C]c([c])[c][c])[O])=C([C])[C];209.1179:[c]1[c]c([c]c([C][C]C([C])([C][C])[O])c1[O])[O];235.1309:[C]([C][C]C([C])([C][C]c1[c]c([c][c]c1[O])[O])[O])=[C];249.1485:[C]([C][C]C([C])([C][C]c1[c]c([c][c]c1[O])[O])[O])=[C][C] 264.172544628 CNP0216890 C16H24O3 57.0693:[C4H7+H]+H+;67.0532:[C5H8-H]+;79.0206:[C5H3O]+;107.0499:[C7H5O+H]+H+;121.1006:[C9H15-2H]+;123.0805:[C8H13O-2H]+;123.1158:[C9H15]+;150.0994:[C10H16O-2H]+;151.1119:[C10H16O-H]+;153.053:[C8H11O3-2H]+;177.125:[C12H18O-H]+;183.1382:[C11H17O2+H]+H+;203.1418:[C14H20O-H]+;205.1581:[C14H20O]+H+;209.1179:[C12H17O3]+;235.1309:[C14H18O3]+H+;249.1485:[C15H21O3]+ UHFFFAOYSA YCQASRKFQYMOAM 732.6716180013357 57.0693_749.2;67.0532_220.6;79.0206_183.1;107.0499_179.0;121.1006_328.8;123.0805_237.3;123.1158_212.3;150.0994_183.1;151.1119_541.1;153.053_299.7;177.125_187.3;183.1382_499.5;203.1418_170.7;205.1581_362.1;209.1179_999.0;235.1309_874.1;249.1485_387.1 17 43 891 891_CNP0216890 0.7111085971501627 0.6443387787959873 InChI=1S/C16H24O3/c1-10-6-7-14(3)11(2)12-8-13(17)19-16(12,18-5)9-15(10,14)4/h8,10-11H,6-7,9H2,1-5H3 696.0;1168.0;1592.0;1056.0;696.0;1244.0;1144.0;1044.0;696.0;348.0;1504.0;1244.0;1404.0;796.0;796.0;1532.0;1404.0 2 57.0693:[C][C][C][C];67.0532:[C]([C])[C]([C])[C];93.0708:[C]1[C][C][C]([C])[C]1[C];95.0827:[C]1[C][C][C]([C])[C]1[C];107.0499:[C]([C])([C]=[C][C]=O)[C][C];121.1006:[C]1[C][C][C]([C])C1([C])[C][C];123.0805:[C]([C])([C]=[C][C]=O)[C]([C])[C];123.1158:[C]1[C][C]([C])C([C])([C])[C]1[C];153.053:[C]([C])C1=[C]C(=O)OC1([C])O[C];173.1294:[C]1[C][C]([C])C2([C])[C][C][C][C]([C])C12[C];183.1382:[C]([C])([C])C([C])([C][C](O[C])[O])[C]([C])[C];203.1418:[C]1[C][C]([C])C2([C])[C][C](C(=[C])[C]([C])C12[C])[O];205.1581:[C]1[C][C]C2([C])[C][C](C(=[C])[C]([C])C12[C])O[C];209.1179:[C]1([C])C2=[C]C(=O)OC2([C][C]([C])[C]1[C])O[C];220.1093:[C]1([C])C2=[C]C(=O)OC2([C]C([C])([C])[C]1[C])O[C];235.1309:[C]1[C][C]C2([C])[C]C3(C(=[C]C(=O)O3)[C]C12[C])O[C];249.1485:[C]1[C][C]C2([C])[C]C3(C(=[C]C(=O)O3)[C]([C])C12[C])O[C] 264.172544628 CNP0209163 C16H24O3 57.0693:[C4H8]+H+;67.0532:[C5H9-2H]+;93.0708:[C7H11-2H]+;95.0827:[C7H11]+;107.0499:[C7H8O-H]+;121.1006:[C9H15-2H]+;123.0805:[C8H10O]+H+;123.1158:[C9H16-H]+;153.053:[C8H10O3-H]+;173.1294:[C13H19-2H]+;183.1382:[C11H19O2]+;203.1418:[C14H20O-H]+;205.1581:[C14H21O]+;209.1179:[C12H16O3]+H+;220.1093:[C13H17O3-H]+;235.1309:[C14H18O3]+H+;249.1485:[C15H21O3]+ UHFFFAOYSA ZIIKFTNTIVKDCE 727.1991466087669 57.0693_749.2;67.0532_220.6;93.0708_195.6;95.0827_216.5;107.0499_179.0;121.1006_328.8;123.0805_237.3;123.1158_212.3;153.053_299.7;173.1294_179.0;183.1382_499.5;203.1418_170.7;205.1581_362.1;209.1179_999.0;220.1093_353.8;235.1309_874.1;249.1485_387.1 17 43 891 891_CNP0209163 0.7536049539063766 0.6422178402799829 InChI=1S/C16H24O3/c1-2-3-4-5-6-7-8-9-10-14(17)13-15-11-12-16(18)19-15/h2,11-14,17H,1,3-10H2 448.0;1160.0;1532.0;1332.0;1068.0;1156.0;348.0;1160.0;1772.0;712.0;1256.0;1056.0;1160.0;1256.0;1156.0;1056.0;348.0;1256.0;1056.0 2 57.0693:[C](=[C])[C][C];67.0532:[C]([C])[C][C][C];79.0206:[C](=[C][C]=[C])[C]=O;87.0441:[C]([C])([C]=[C][O])[O];95.0827:[C]([C])[C][C][C][C][C];107.0499:[C]([C])[C]([C]=[C][C]=[C])[O];123.0805:[C]([C])[C][C]([C]=[C][C]=[C])[O];123.1158:[C]([C])[C][C][C][C][C][C][C];149.0952:[C]([C])[C][C][C][C]([C]=[C][C]=[C])[O];150.0994:[C]([C])[C][C][C][C]([C]=[C][C]=[C])[O];151.1119:[C]([C])[C][C][C][C]([C]=[C][C]=[C])[O];153.053:[C]([C])[C]([C]=C1[C]=[C]C(=O)O1)[O];177.125:[C]([C])[C][C][C][C][C][C]([C]=[C][C]=[C])[O];183.1382:[C]([C])[C][C][C][C][C][C][C]([C]=[C][O])[O];203.1418:[C](=[C])[C][C][C][C][C][C][C][C][C][C]=C([C])[O];205.1581:[C](=[C])[C][C][C][C][C][C][C][C][C][C]=C([C])[O];209.1179:[C]([C])[C][C][C][C][C]([C]=C1[C]=[C]C(=O)O1)[O];235.1309:[C]([C])[C][C][C][C][C][C][C][C]([C]=[C]OC([C])=O)[O];249.1485:[C]([C])[C][C][C][C][C][C][C][C]([C]=C1[C]=[C]C(=O)O1)[O] 264.172544628 CNP0116809 C16H24O3 57.0693:[C4H7+H]+H+;67.0532:[C5H9-2H]+;79.0206:[C5H3O]+;87.0441:[C4H5O2+H]+H+;95.0827:[C7H13-2H]+;107.0499:[C7H9O-2H]+;123.0805:[C8H11O]+;123.1158:[C9H17-2H]+;149.0952:[C10H15O-2H]+;150.0994:[C10H15O-H]+;151.1119:[C10H15O]+;153.053:[C8H9O3]+;177.125:[C12H19O-2H]+;183.1382:[C11H19O2]+;203.1418:[C14H21O-2H]+;205.1581:[C14H21O]+;209.1179:[C12H17O3]+;235.1309:[C14H21O3-2H]+;249.1485:[C15H22O3-H]+ UHFFFAOYSA ZILUHCQIRKRPBY 724.8054606634166 57.0693_749.2;67.0532_220.6;79.0206_183.1;87.0441_233.1;95.0827_216.5;107.0499_179.0;123.0805_237.3;123.1158_212.3;149.0952_457.9;150.0994_183.1;151.1119_541.1;153.053_299.7;177.125_187.3;183.1382_499.5;203.1418_170.7;205.1581_362.1;209.1179_999.0;235.1309_874.1;249.1485_387.1 19 43 891 891_CNP0116809 0.7277749513611981 0.6303629177628758 InChI=1S/C16H24O3/c1-14-6-4-5-9-8-15(14,2)16(18)11(19-3)7-10(17)13(16)12(9)14/h7,9,11-13,17-18H,4-6,8H2,1-3H3 1492.0;1492.0;1056.0;1156.0;696.0;1144.0;1392.0;1144.0;696.0;348.0;1044.0;1144.0;1492.0;1392.0;1392.0;1492.0;796.0 2 57.0693:[C]([C])[C][C];67.0532:[C]([C])[C]([C])[C];87.0441:[C](=[C][C]O[C])[O];95.0827:[C]([C])[C]([C])[C][C][C];121.1006:[C]1[C][C][C]2[C][C]1[C][C]2[C];123.1158:[C]1[C][C][C]2[C][C]1[C][C]2[C];149.0952:[C]1[C]C2([C])C([C])([C])[C]1[C][C]2[O];150.0994:[C]1[C]C2([C])C([C])([C])[C]1[C][C]2[O];151.1119:[C]1[C]C2([C])C([C])([C])[C]1[C][C]2[O];153.053:C1(=[C][C]([C]([C]1[C][C])[O])O[C])[O];177.125:[C]1[C][C]C2([C])[C]3[C]1[C]C2([C])[C]([C]3)[O];203.1418:[C]1[C][C]C2([C])[C]3[C]1[C]C2([C])[C]([C]O[C])[C]3;205.1581:[C]1[C][C]C2([C])[C]3[C]1[C]C2([C])[C]([C]O[C])[C]3;209.1179:[C]1[C]C2([C])[C][C]1[C]3C(=[C][C](C32[O])O[C])[O];220.1093:[C]1([C])[C]C2([C])[C][C]1[C]3C(=[C][C](C32[O])O[C])[O];235.1309:[C]1[C][C][C]2[C]3[C]1[C][C]2C4([C]([C]=C([C]34)[O])O[C])[O];249.1485:[C]1[C][C][C]2[C]3[C]1[C]C2([C])C4([C]([C]=C([C]34)[O])O[C])[O] 264.172544628 CNP0100824 C16H24O3 57.0693:[C4H7+H]+H+;67.0532:[C5H8-H]+;87.0441:[C4H6O2]+H+;95.0827:[C7H11]+;121.1006:[C9H13]+;123.1158:[C9H13+H]+H+;149.0952:[C10H14O-H]+;150.0994:[C10H14O]+;151.1119:[C10H14O]+H+;153.053:[C8H10O3-H]+;177.125:[C12H18O-H]+;203.1418:[C14H19O]+;205.1581:[C14H19O+H]+H+;209.1179:[C12H15O3+H]+H+;220.1093:[C13H17O3-H]+;235.1309:[C14H18O3]+H+;249.1485:[C15H21O3]+ UHFFFAOYSA ORWWLYZBBATSFI 711.4260245325318 57.0693_749.2;67.0532_220.6;87.0441_233.1;95.0827_216.5;121.1006_328.8;123.1158_212.3;149.0952_457.9;150.0994_183.1;151.1119_541.1;153.053_299.7;177.125_187.3;203.1418_170.7;205.1581_362.1;209.1179_999.0;220.1093_353.8;235.1309_874.1;249.1485_387.1 17 43 891 891_CNP0100824 0.7266817093987822 0.6162117718900826 InChI=1S/C16H24O3/c1-9(17)12-13(18)10(15(2,3)4)8-11(14(12)19)16(5,6)7/h8,18-19H,1-7H3 348.0;708.0;1572.0;808.0;448.0;1784.0;1584.0;1572.0;696.0;348.0;1572.0;1772.0;1584.0;1684.0;1784.0;896.0 2 57.0693:[C]([C])([C])[C];67.0532:[c]([c])[C]([C])[C];91.0542:c([c])([c])C([C])([C])[C];93.0708:c([c])([c])C([C])([C])[C];95.0827:[c][c][c]C([C])([C])[C];123.0805:c([c])(c([c])[O])C([C])([C])[C];134.1053:[c]([c][c]C([C])([C])[C])[C]([C])[C];149.0952:C([C])([c][c]c([c])C([C])([C])[C])=O;150.0994:C([C])([c][c]c([c])C([C])([C])[C])=O;151.1119:C([C])([c][c]c([c])C([C])([C])[C])=O;153.053:C([C])(c1c([c][c][c]c1[O])[O])=O;203.1418:c1([c]c(c([c][c]1)[O])C([C])([C])[C])C([C])([C])[C];205.1581:c1([c]c(c([c][c]1)[O])C([C])([C])[C])C([C])([C])[C];209.1179:C([C])(c1c([c][c]c(c1[O])C([C])([C])[C])[O])=O;235.1309:c1([c]c(c(c([C]=O)c1[O])[O])C([C])([C])[C])[C]([C])[C];249.1485:c1([c]c(c(c([C]=O)c1[O])[O])C([C])([C])[C])C([C])([C])[C] 264.172544628 CNP0030036 C16H24O3 57.0693:[C4H9]+;67.0532:[C5H7]+;91.0542:[C7H9-2H]+;93.0708:[C7H9]+;95.0827:[C7H10]+H+;123.0805:[C8H11O]+;134.1053:[C10H16-2H]+;149.0952:[C10H12O]+H+;150.0994:[C10H12O+H]+H+;151.1119:[C10H12O+2H]+H+;153.053:[C8H6O3+2H]+H+;203.1418:[C14H19O]+;205.1581:[C14H19O+H]+H+;209.1179:[C12H15O3+H]+H+;235.1309:[C14H18O3]+H+;249.1485:[C15H21O3]+ UHFFFAOYSA YQCPHIAZSZWIDY 695.4550764212593 57.0693_749.2;67.0532_220.6;91.0542_303.9;93.0708_195.6;95.0827_216.5;123.0805_237.3;134.1053_166.5;149.0952_457.9;150.0994_183.1;151.1119_541.1;153.053_299.7;203.1418_170.7;205.1581_362.1;209.1179_999.0;235.1309_874.1;249.1485_387.1 16 43 891 891_CNP0030036 0.661387656061385 0.5431788343790516 InChI=1S/C16H24O3/c1-12(5-4-10-16(2,3)19)6-7-13-11-14(17)8-9-15(13)18/h6,8-9,11,17-19H,4-5,7,10H2,1-3H3 808.0;796.0;1684.0;1584.0;1584.0;1772.0;1572.0;796.0;696.0;348.0;1772.0;808.0;908.0;1572.0;708.0;1572.0;1572.0;1572.0;1572.0;1672.0 2 57.0693:[C]([C])([C])[C];67.0532:[C][C]=C([C])[C];79.0206:[c]([c][c][c])[c][O];91.0542:[C]([C]=C([C])[C])[c][c];93.0708:[C]([C]=C([C])[C])[c][c];95.0827:[C]([C][C])C([C])=[C][C];105.0696:[C]([C])C([C])=[C][C][c][c];107.0499:[c]1[c][c][c]c([C])c1[O];121.1006:[C]([C][C][C]([C])[C])C([C])=[C];123.0805:[C]([C]=C([C])[C])[c]c([c])[O];123.1158:[C]([C][C][C]([C])[C])C([C])=[C];149.0952:[C]([C]=C([C])[C])c([c])c([c][c])[O];150.0994:[C]([C])C([C])=[C][C][c]c([c][c])[O];151.1119:[C]([C][C])C([C])=[C][C][c]c([c])[O];177.125:[C]([C][C])C([C])=[C][C]c([c])c([c][c])[O];183.1382:[C]([C][C]C([C])([C])[O])[C]=[C][C][c][c][O];203.1418:[C]([C][C]C([C])([C])[O])C([C])=[C][C]c([c])[c][c];205.1581:[C]([C][C]C([C])([C])[O])C([C])=[C][C]c([c])[c][c];235.1309:[C]([C][C][C]([C])[O])[C]=[C][C]c1[c]c([c][c]c1[O])[O];249.1485:[C]([C][C]C([C])([C])[O])[C]=[C][C]c1[c]c([c][c]c1[O])[O] 264.172544628 CNP0115638 C16H24O3 57.0693:[C4H7+H]+H+;67.0532:[C5H8-H]+;79.0206:[C5H3O]+;91.0542:[C7H9-2H]+;93.0708:[C7H9]+;95.0827:[C7H12-H]+;105.0696:[C8H11-2H]+;107.0499:[C7H5O+H]+H+;121.1006:[C9H15-2H]+;123.0805:[C8H10O]+H+;123.1158:[C9H15]+;149.0952:[C10H12O]+H+;150.0994:[C10H13O]+H+;151.1119:[C10H14O]+H+;177.125:[C12H16O]+H+;183.1382:[C11H17O2+H]+H+;203.1418:[C14H20O-H]+;205.1581:[C14H20O]+H+;235.1309:[C14H18O3]+H+;249.1485:[C15H21O3]+ UHFFFAOYSA YOBDDARJMFADCA 613.0302844017665 57.0693_749.2;67.0532_220.6;79.0206_183.1;91.0542_303.9;93.0708_195.6;95.0827_216.5;105.0696_582.8;107.0499_179.0;121.1006_328.8;123.0805_237.3;123.1158_212.3;149.0952_457.9;150.0994_183.1;151.1119_541.1;177.125_187.3;183.1382_499.5;203.1418_170.7;205.1581_362.1;235.1309_874.1;249.1485_387.1 20 43 891 891_CNP0115638 0.6450369462288296 0.5117758553439837 InChI=1S/C19H21N/c1-20-14-6-11-19-17-9-4-2-7-15(17)12-13-16-8-3-5-10-18(16)19/h2-5,7-11,20H,6,12-14H2,1H3/p+1 2020.0;696.0;1629.0;2284.0;2020.0;2284.0;1101.0;796.0;305.0;696.0;1144.0;2020.0;1920.0;796.0 2 67.0532:[C][C][c][c][c];91.0542:[c]1[c][c]c([C])[c][c]1;93.0708:[c]([c])[c]c([c])[C][C];95.0827:[C]([C][C][N+][C])=[C][c];105.0696:[c]1[c][c]c([C][C])[c][c]1;117.0683:[c]1[c][c]c([C])c([c]1)[C]=[C];123.1158:[C]([C][C][N+][C])=[C]c([c])[c];134.1053:[c]([c])c([c])[C]=[C][C][C][N+][C];173.1294:[c]1[c][c]c([C])c([c]1)[C]=[C][C][C][N+][C];209.1179:[c]1[c][c]c2[C][C]c([c])[c]C(=[C][C][C][N+])c2[c]1;215.1651:[c]1[c][c]c([C][C][c][c])c([c]1)[C]=[C][C][C][N+][C];220.1093:[c]1[c][c][c]c([c]1)C(=[C][C][C][N+])c2[c][c][c][c][c]2;235.1309:[c]1[c][c][c]c([c]1)C(=[C][C][C][N+][C])c2[c][c][c][c][c]2;249.1485:[c]1[c][c]c2[C][C]c3[c][c][c][c]c3C(=[C][C][C][N+])c2[c]1 264.17467612409 CNP0027265 C19H22N+ 67.0532:[C5H5+H]+H+;91.0542:[C7H6]+H+;93.0708:[C7H7+H]+H+;95.0827:[C6H10N-H]+;105.0696:[C8H8]+H+;117.0683:[C9H7+H]+H+;123.1158:[C8H11N+H]+H+;134.1053:[C9H12N]+;173.1294:[C12H16N-H]+;209.1179:[C15H16N-H]+;215.1651:[C15H19N+H]+H+;220.1093:[C16H15N-H]+;235.1309:[C17H18N-H]+;249.1485:[C18H19N]+ UHFFFAOYSA PHVGLTMQBUFIQQ 577.5889601996968 67.0532_220.6;91.0542_303.9;93.0708_195.6;95.0827_216.5;105.0696_582.8;117.0683_199.8;123.1158_212.3;134.1053_166.5;173.1294_179.0;209.1179_999.0;215.1651_407.9;220.1093_353.8;235.1309_874.1;249.1485_387.1 14 43 891 891_CNP0027265 0.6088090571905583 1.0 InChI=1S/C28H32N4O6/c33-19-10-8-18(9-11-19)14-22-28(38)32-16-20(34)15-24(32)26(36)30-21(13-17-5-2-1-3-6-17)27(37)31-12-4-7-23(31)25(35)29-22/h1-3,5-6,8-11,20-24,33-34H,4,7,12-16H2,(H,29,35)(H,30,36) 653.0;753.0;348.0;753.0;696.0;1061.0;710.0;696.0;958.0;958.0;1158.0;1058.0;1496.0;961.0;1013.0;653.0;753.0;610.0;710.0;1553.0 2 86.0606:[C]1([C][C][N][C]1)[O];87.0639:[C]1([C][C][N][C]1)[O];91.0543:[c]1[c][c][c]c([c]1)[C];103.0556:[c]1[c][c][c]c([c]1)[C][C];114.0556:[C]1([C][C]N([C]1)[C]=O)[O];120.0812:[c]1[c][c][c]c([c]1)[C][C][N];131.05:[c]1[c][c][c]c([c]1)[C][C][C]=O;148.0756:[c]1[c][c][c]c([c]1)[C][C]N=[C][O];169.0619:[C]1([C][C](C(=N[C][C]=O)[O])[N][C]1)[O];170.069:[C]1([C][C](C(=N[C][C]=O)[O])[N][C]1)[O];170.0975:[C]1[C][C]N([C]1C(=[N])[O])C([C][C])=O;171.0739:[C]1([C][C](C(=N[C][C]=O)[O])[N][C]1)[O];187.1233:[c]1[c][c][c]c([c]1)[C][C][C]N2[C][C][C][C]2;215.1192:[c]1[c][c][c]c([c]1)[C][C](C(N2[C][C][C][C]2)=O)[N];216.1013:[c]1[c]c([c][c][c]1)[C][C]C(N2[C][C]([C][C]2)[O])=O;233.1289:[c]1[c][c][c]c([c]1)[C][C]N=C([C]2[C][C]([C][N]2)[O])[O];234.1331:[c]1[c][c][c]c([c]1)[C][C]N=C([C]2[C][C]([C][N]2)[O])[O];261.1244:[c]1[c][c][c]c([c]1)[C][C]([C]=O)N=C([C]2[C][C]([C][N]2)[O])[O];262.1274:[c]1[c][c][c]c([c]1)[C][C]([C]=O)N=C([C]2[C][C]([C][N]2)[O])[O];263.1295:[c]1[c]c([c][c]c1[O])[C][C][C]N2[C][C]([C][C]2C(=[N])[O])[O] 520.232184744 CNP0351328 C28H32N4O6 86.0606:[C4H7NO]+H+;87.0639:[C4H7NO+H]+H+;91.0543:[C7H7]+;103.0556:[C8H8-H]+;114.0556:[C5H7NO2]+H+;120.0812:[C8H8N+H]+H+;131.05:[C9H8O-H]+;148.0756:[C9H9NO]+H+;169.0619:[C7H9N2O3]+;170.069:[C7H9N2O3]+H+;170.0975:[C8H11N2O2+2H]+H+;171.0739:[C7H9N2O3+H]+H+;187.1233:[C13H15N+H]+H+;215.1192:[C13H15N2O]+;216.1013:[C13H13NO2]+H+;233.1289:[C13H16N2O2]+H+;234.1331:[C13H16N2O2+H]+H+;261.1244:[C14H16N2O3]+H+;262.1274:[C14H16N2O3+H]+H+;263.1295:[C14H16N2O3+2H]+H+ UHFFFAOYSA ZGIGRYSYJMUJMP 107.74235977065568 86.0606_99.9;87.0639_5.8;91.0543_3.0;103.0556_5.7;114.0556_26.0;120.0812_219.8;131.05_11.3;148.0756_4.5;169.0619_10.0;170.069_60.6;170.0975_8.7;171.0739_8.0;187.1233_4.3;215.1192_3.1;216.1013_4.9;233.1289_41.3;234.1331_8.0;261.1244_999.0;262.1274_159.8;263.1295_17.3 20 22 384 384_CNP0351328 1.0 0.9563358150300656 InChI=1S/C28H32N4O6/c1-29-26(34)21-12-19-13-23(37-2)24(38-3)14-20(19)16-31(21)25(33)9-6-10-30-27(35)22-11-17-7-4-5-8-18(17)15-32(22)28(30)36/h4-5,7-8,13-14,21-22H,6,9-12,15-16H2,1-3H3,(H,29,34) 653.0;753.0;653.0;753.0;1015.0;1549.0;2077.0;1113.0;1506.0;1058.0;1158.0;958.0;1353.0;958.0;348.0;765.0;865.0;653.0;908.0;1191.0 2 86.0606:[C]([C])C(=N[C])[O];87.0639:[C]([C])C(=N[C])[O];91.0543:[c]1[c][c][c]c([c]1)[C];103.0556:[c]1[c][c]c([C])c([c]1)[C];114.0556:[C]([C][C][N][C]=O)[C]=O;120.0812:[c]1[c][c][c]c([c]1)[C][N][C];121.0841:[c]([c])c1[C][N][C][C]c1[c];131.05:c1([C])[c][c]c([c]c1[C])O[C];148.0756:[c]1[c][c][c]c([c]1)[C][N][C][C]=O;169.0619:[C]([C][C]N1C([C][N]C1=O)=O)[C]=O;170.069:[C]([C][C]N1C([C][N]C1=O)=O)[C]=O;170.0975:[C]([C][C])C([N][C]([C])C(=N[C])[O])=O;171.0739:[c]1[c][c]c2[C][C]([C])N([C]c2[c]1)[C]=O;215.1192:[c]1[c][c]c2[C][C](C([N][C][C][C])=O)[N][C]c2[c]1;216.1013:[c]1[c][c]c2[C][C]3C(N([C])C(N3[C]c2[c]1)=O)=O;233.1289:c12[C][C]([C]=N[C])[N][C]c2[c]c(c([c]1)O[C])O[C];234.1331:c12[C][C]([C]=N[C])[N][C]c2[c]c(c([c]1)O[C])O[C];261.1244:[C]([C][C])C(N1[C]c2[c]c(c([c]c2[C][C]1)O[C])O[C])=O;262.1274:c12[C][C](C(=N[C])[O])N([C]c2[c]c([c][c]1)O[C])C([C])=O;263.1295:c12[C][C](C(=N[C])[O])N([C]c2[c]c(c([c]1)O[C])O[C])[C] 520.2321847439999 CNP0414451 C28H32N4O6 86.0606:[C4H7NO]+H+;87.0639:[C4H7NO+H]+H+;91.0543:[C7H6]+H+;103.0556:[C8H8-H]+;114.0556:[C5H6NO2+H]+H+;120.0812:[C8H7N+2H]+H+;121.0841:[C8H8N+2H]+H+;131.05:[C9H8O-H]+;148.0756:[C9H7NO+2H]+H+;169.0619:[C7H7N2O3+H]+H+;170.069:[C7H7N2O3+2H]+H+;170.0975:[C8H13N2O2]+H+;171.0739:[C11H9NO]+;215.1192:[C13H15N2O]+;216.1013:[C12H11N2O2]+H+;233.1289:[C13H15N2O2+H]+H+;234.1331:[C13H15N2O2+2H]+H+;261.1244:[C15H19NO3]+;262.1274:[C14H15N2O3+2H]+H+;263.1295:[C14H17N2O3+H]+H+ UHFFFAOYSA BINJHNYJAXIMLU 103.03787744453255 86.0606_99.9;87.0639_5.8;91.0543_3.0;103.0556_5.7;114.0556_26.0;120.0812_219.8;121.0841_30.0;131.05_11.3;148.0756_4.5;169.0619_10.0;170.069_60.6;170.0975_8.7;171.0739_8.0;215.1192_3.1;216.1013_4.9;233.1289_41.3;234.1331_8.0;261.1244_999.0;262.1274_159.8;263.1295_17.3 20 22 384 384_CNP0414451 0.7407144043532367 0.8957469001264063 InChI=1S/C28H32N4O6/c1-29-26(34)21-11-17-7-4-5-8-18(17)15-31(21)25(33)9-6-10-30-27(35)22-12-19-13-23(37-2)24(38-3)14-20(19)16-32(22)28(30)36/h4-5,7-8,13-14,21-22H,6,9-12,15-16H2,1-3H3,(H,29,34) 653.0;753.0;653.0;753.0;1015.0;1058.0;1158.0;1113.0;1058.0;1058.0;1158.0;958.0;896.0;808.0;448.0;448.0;1201.0;958.0;958.0;1058.0 2 86.0606:[C]([C])C(=N[C])[O];87.0639:[C]([C])C(=N[C])[O];91.0543:[c]1[c][c][c]c([c]1)[C];103.0556:[c]1[c][c]c([C])c([c]1)[C];114.0556:[C]([C][C][N][C]=O)[C]=O;120.0812:[c]1[c][c]c([C])c([c]1)[C][N];121.0841:[c]1[c][c]c([C])c([c]1)[C][N];131.05:c1([C])[c][c]c([c]c1[C])O[C];148.0756:[c]1[c][c]c([C][C]C(=[N])[O])[c][c]1;169.0619:[C]([C][C]N1C([C][N]C1=O)=O)[C]=O;170.069:[C]([C][C]N1C([C][N]C1=O)=O)[C]=O;170.0975:[C]([C][C])C([N][C]([C])C(=N[C])[O])=O;171.0739:[c]1[c][c]c2[C][C]N([C]c2[c]1)C([C])=O;215.1192:[c]1[c][c]c2[C][C]([C]=N[C])N([C]c2[c]1)C([C])=O;216.1013:[c]1[c][c]c2[C][C](C(=N[C])[O])N([C]c2[c]1)[C]=O;233.1289:[c]1[c][c]c2[C][C](C(=N[C])[O])N([C]c2[c]1)C([C])=O;234.1331:[c]1[c][c]c([C][C](C(=N[C])[O])[N]C([C][C])=O)[c][c]1;261.1244:[C]([C])[N]C([C]1[C]c2[c]c(c([c]c2[C][N]1)O[C])O[C])=O;262.1274:[C]([C])[N]C([C]1[C]c2[c]c(c([c]c2[C][N]1)O[C])O[C])=O;263.1295:[C]([C])[N]C([C]1[C]c2[c]c(c([c]c2[C][N]1)O[C])O[C])=O 520.2321847439999 CNP0150656 C28H32N4O6 86.0606:[C4H7NO]+H+;87.0639:[C4H7NO+H]+H+;91.0543:[C7H6]+H+;103.0556:[C8H8-H]+;114.0556:[C5H6NO2+H]+H+;120.0812:[C8H8N+H]+H+;121.0841:[C8H8N+2H]+H+;131.05:[C9H8O-H]+;148.0756:[C9H8NO+H]+H+;169.0619:[C7H7N2O3+H]+H+;170.069:[C7H7N2O3+2H]+H+;170.0975:[C8H13N2O2]+H+;171.0739:[C11H11NO-2H]+;215.1192:[C13H13N2O+H]+H+;216.1013:[C12H13N2O2-H]+;233.1289:[C13H15N2O2+H]+H+;234.1331:[C13H15N2O2+2H]+H+;261.1244:[C14H17N2O3]+;262.1274:[C14H17N2O3]+H+;263.1295:[C14H17N2O3+H]+H+ UHFFFAOYSA HFNONDKRJXORON 96.50988477686886 86.0606_99.9;87.0639_5.8;91.0543_3.0;103.0556_5.7;114.0556_26.0;120.0812_219.8;121.0841_30.0;131.05_11.3;148.0756_4.5;169.0619_10.0;170.069_60.6;170.0975_8.7;171.0739_8.0;215.1192_3.1;216.1013_4.9;233.1289_41.3;234.1331_8.0;261.1244_999.0;262.1274_159.8;263.1295_17.3 20 22 384 384_CNP0150656 0.7150763411227078 0.8839182174150709 InChI=1S/C28H32N4O6/c33-19-9-5-17(6-10-19)15-21-27(37)31-13-1-3-23(31)25(35)29-22(16-18-7-11-20(34)12-8-18)28(38)32-14-2-4-24(32)26(36)30-21/h5-12,21-24,33-34H,1-4,13-16H2,(H,29,35)(H,30,36) 1406.0;1506.0;808.0;1013.0;1757.0;1070.0;1256.0;1158.0;1113.0;753.0;653.0;753.0;610.0;710.0;1144.0 2 86.0606:[C]([C])[C]C(=[N])[O];87.0639:C([C][N][C])(=[N])[O];91.0543:[c]1[c]c([c][c][c]1)[C];103.0556:[c]1[c]c([c][c][c]1)[C][C];114.0556:[C]([C])([C][O])N([C])[C]=O;131.05:[c]1[c]c([c][c][c]1)[C][C][C]=O;148.0756:[c]1[c]c([c][c][c]1)[C][C]N=[C][O];170.0975:[C]1[C][C]N([C]1C(=[N])[O])C([C][C])=O;215.1192:[C]1[C][C][N][C]1C(=N[C][C]c2[c][c][c][c][c]2)[O];216.1013:[C]1[C][C]N([C]1)C([C][C]c2[c][c]c([c][c]2)[O])=O;233.1289:[C]1[C][C][N][C]1C(=N[C][C]c2[c][c]c([c][c]2)[O])[O];234.1331:[C]1[C][C][N][C]1C(=N[C][C]c2[c][c]c([c][c]2)[O])[O];261.1244:[C]1[C][C]N([C]1C(=[N])[O])C([C][C]c2[c][c]c([c][c]2)[O])=O;262.1274:[C]1[C][C]N([C]1C(=[N])[O])C([C][C]c2[c][c]c([c][c]2)[O])=O;263.1295:[C]1[C][C]N([C]1)C([C]([C])N=C([C]2[C][C][C]N2[C]=O)[O])=O 520.2321847439999 CNP0427415 C28H32N4O6 86.0606:[C4H6NO+H]+H+;87.0639:[C3H4N2O+2H]+H+;91.0543:[C7H5+H]+H+;103.0556:[C8H6]+H+;114.0556:[C5H6NO2+H]+H+;131.05:[C9H5O+H]+H+;148.0756:[C9H7NO+2H]+H+;170.0975:[C8H11N2O2+2H]+H+;215.1192:[C13H13N2O+H]+H+;216.1013:[C13H15NO2-H]+;233.1289:[C13H16N2O2]+H+;234.1331:[C13H16N2O2+H]+H+;261.1244:[C14H16N2O3]+H+;262.1274:[C14H16N2O3+H]+H+;263.1295:[C13H18N3O3-H]+ UHFFFAOYSA BEGCEAZAWRPRLF 95.23543458857122 86.0606_99.9;87.0639_5.8;91.0543_3.0;103.0556_5.7;114.0556_26.0;131.05_11.3;148.0756_4.5;170.0975_8.7;215.1192_3.1;216.1013_4.9;233.1289_41.3;234.1331_8.0;261.1244_999.0;262.1274_159.8;263.1295_17.3 15 22 384 384_CNP0427415 0.9600798153161847 0.8708884737862657 InChI=1S/C28H32N4O6/c1-37-23-11-18-10-22-27(35)30(28(36)32(22)16-19(18)12-24(23)38-2)8-4-7-25(33)29-13-17-9-20(15-29)21-5-3-6-26(34)31(21)14-17/h3,5-6,11-12,17,20,22H,4,7-10,13-16H2,1-2H3 1015.0;1115.0;1406.0;1015.0;1349.0;1322.0;1113.0;696.0;1058.0;1158.0;1244.0;1091.0;448.0;448.0;1001.0;958.0;958.0;1058.0 2 86.0606:[C]([C][C][N])[C]=O;87.0639:[C]([C][C][N])[C]=O;91.0543:[c]([c][c])[c][C]([C])[C];114.0556:[C]([C][C][N][C]=O)[C]=O;120.0812:[c]([c][c])c1[C][C][C][C]n1;121.0841:[C]12[C][C]([C][N][C]1)[c]n[C]2;131.05:c1([C])[c][c]c([c]c1[C])O[C];148.0756:[c]1[c][c]c(n2[C][C][C][C]c12)=O;169.0619:[C]([C][C]N1C([C][N]C1=O)=O)[C]=O;170.069:[C]([C][C]N1C([C][N]C1=O)=O)[C]=O;170.0975:[C][C][C]N1C([C]([C])N([C])C1=O)=O;215.1192:[c]1[c][c]c(n2[C][C]3[C][C]([C]N([C]3)[C][C])c12)=O;216.1013:[c]1[c][c]c(n2[C][C]3[C][C]([C]N([C]3)[C]=O)c12)=O;233.1289:[c]1[c][c]c(n2[C][C]3[C][C]([C]N([C]3)C([C])=O)c12)=O;234.1331:[C]([C][C])C(N1[C][C]2[C][C]([C]1)c([c])n([C]2)c=O)=O;261.1244:[C]([C])[N]C([C]1[C]c2[c]c(c([c]c2[C][N]1)O[C])O[C])=O;262.1274:[C]([C])[N]C([C]1[C]c2[c]c(c([c]c2[C][N]1)O[C])O[C])=O;263.1295:[C]([C])[N]C([C]1[C]c2[c]c(c([c]c2[C][N]1)O[C])O[C])=O 520.2321847439999 CNP0413185 C28H32N4O6 86.0606:[C4H6NO+H]+H+;87.0639:[C4H6NO+2H]+H+;91.0543:[C7H8-H]+;114.0556:[C5H6NO2+H]+H+;120.0812:[C8H9N]+H+;121.0841:[C7H10N2-H]+;131.05:[C9H8O-H]+;148.0756:[C9H9NO]+H+;169.0619:[C7H7N2O3+H]+H+;170.069:[C7H7N2O3+2H]+H+;170.0975:[C8H11N2O2+2H]+H+;215.1192:[C13H15N2O]+;216.1013:[C12H13N2O2-H]+;233.1289:[C13H15N2O2+H]+H+;234.1331:[C13H17N2O2]+H+;261.1244:[C14H17N2O3]+;262.1274:[C14H17N2O3]+H+;263.1295:[C14H17N2O3+H]+H+ UHFFFAOYSA NYHCPFLEPOPXAP 93.83157926279708 86.0606_99.9;87.0639_5.8;91.0543_3.0;114.0556_26.0;120.0812_219.8;121.0841_30.0;131.05_11.3;148.0756_4.5;169.0619_10.0;170.069_60.6;170.0975_8.7;215.1192_3.1;216.1013_4.9;233.1289_41.3;234.1331_8.0;261.1244_999.0;262.1274_159.8;263.1295_17.3 18 22 384 384_CNP0413185 0.6873259530744177 0.8552353649089331 InChI=1S/C28H32N4O6/c33-19-9-5-17(6-10-19)15-21-25(35)30-22(16-18-7-11-20(34)12-8-18)27(37)32-14-2-4-24(32)28(38)31-13-1-3-23(31)26(36)29-21/h5-12,21-24,33-34H,1-4,13-16H2,(H,29,36)(H,30,35) 1406.0;1466.0;808.0;1013.0;1549.0;1070.0;1170.0;2385.0;1058.0;1113.0;753.0;653.0;753.0;696.0;796.0;1018.0 2 86.0606:[C]([C])[C]C(=[N])[O];87.0639:[C]([C])(C(=[N])[O])[N];91.0543:[c]1[c]c([c][c][c]1)[C];103.0556:[c]1[c]c([c][c][c]1)[C][C];114.0556:[C]([C])([C]=O)N([C])[C]=O;131.05:[c]1[c]c([c][c][c]1)[C][C][C]=O;148.0756:[c]1[c]c([c][c][c]1)[C][C]C(=[N])[O];169.0619:[c]([c][c][C][C]([C][O])N=[C][O])[c][O];170.0975:[C]1[C][C][N][C]1C(=N[C]C(=[N])[O])[O];215.1192:[C]1[C][C][N][C]1C(=N[C][C]c2[c][c][c][c][c]2)[O];216.1013:[C]1[C][C]N([C]1)C([C][C]c2[c][c]c([c][c]2)[O])=O;233.1289:[C]1[C][C][N][C]1C(=N[C][C]c2[c][c]c([c][c]2)[O])[O];234.1331:[C]1[C][C][N][C]1C(=N[C][C]c2[c][c]c([c][c]2)[O])[O];261.1244:[C]1[C][C]N([C]1C(=N[C][C]c2[c][c]c([c][c]2)[O])[O])[C]=O;262.1274:[C]1[C][C]N([C]1C(=N[C][C]c2[c][c]c([c][c]2)[O])[O])[C]=O;263.1295:[C]1[C][C][N][C]1C(=N[C]([C]c2[c][c]c([c][c]2)[O])[C][O])[O] 520.2321847439999 CNP0434089 C28H32N4O6 86.0606:[C4H6NO+H]+H+;87.0639:[C3H4N2O+2H]+H+;91.0543:[C7H5+H]+H+;103.0556:[C8H6]+H+;114.0556:[C5H5NO2+2H]+H+;131.05:[C9H5O+H]+H+;148.0756:[C9H7NO+2H]+H+;169.0619:[C8H8NO3+2H]+H+;170.0975:[C7H10N3O2+H]+H+;215.1192:[C13H13N2O+H]+H+;216.1013:[C13H15NO2-H]+;233.1289:[C13H16N2O2]+H+;234.1331:[C13H16N2O2+H]+H+;261.1244:[C14H16N2O3]+H+;262.1274:[C14H16N2O3+H]+H+;263.1295:[C14H17N2O3+H]+H+ UHFFFAOYSA SNHWSCVSFOLGJZ 92.14507637460628 86.0606_99.9;87.0639_5.8;91.0543_3.0;103.0556_5.7;114.0556_26.0;131.05_11.3;148.0756_4.5;169.0619_10.0;170.0975_8.7;215.1192_3.1;216.1013_4.9;233.1289_41.3;234.1331_8.0;261.1244_999.0;262.1274_159.8;263.1295_17.3 16 22 384 384_CNP0434089 0.8204756630016095 0.8291757973957559 InChI=1S/C28H32N4O6/c1-16(25(33)29-12-10-17-6-9-22(37-4)23(14-17)38-5)32-26(34)28(2)24-19(11-13-31(28)27(32)35)20-15-18(36-3)7-8-21(20)30-24/h6-9,14-16,30H,10-13H2,1-5H3,(H,29,33) 653.0;753.0;1506.0;2077.0;865.0;1073.0;1001.0;1001.0;1244.0;1101.0;653.0;865.0;970.0;1070.0;970.0;1070.0;1170.0 2 86.0606:[C]([C])C(=N[C])[O];87.0639:[C]([C])C(=N[C])[O];114.0556:[C]([C])([C]=O)N([C])[C]=O;120.0812:[C][C]c1c([c])c([c])n[c]1;131.05:[c]1[c]c([C][C])[c]c([c]1)O[C];148.0756:[c]1[c]c([C][C][N])[c]c([c]1)O[C];169.0619:[C]([C])N=C([C]([C])N([C]=O)[C]=O)[O];170.069:[C]([C])N=C([C]([C])N([C]=O)[C]=O)[O];170.0975:[C]([C])N1C(N([C][C])C([C]1[C])=O)=O;171.0739:[C]([C])N=C([C]([C])N([C]=O)[C]=O)[O];215.1192:[c]1[c]c([c]c2c3[C][C][N][C]([C])c3nc12)O[C];216.1013:[c]1[c]c([C][C]N=[C][C][C])[c]c(c1O[C])O[C];233.1289:[c]1[c]c([C][C]N=[C][C]([C])[N])[c]c(c1O[C])O[C];234.1331:[c]1[c]c([C][C]N=[C][C]([C])[N])[c]c(c1O[C])O[C];261.1244:[c]1[c]c([C][C]N=[C][C]([C])[N][C]=O)[c]c(c1O[C])O[C];262.1274:[c]1[c]c([C][C]N=[C][C]([C])[N][C]=O)[c]c(c1O[C])O[C];263.1295:[c]1[c]c([C][C]N=[C][C]([C])[N][C]=O)[c]c(c1O[C])O[C] 520.232184744 CNP0349598 C28H32N4O6 86.0606:[C4H7NO]+H+;87.0639:[C4H7NO+H]+H+;114.0556:[C5H5NO2+2H]+H+;120.0812:[C8H7N+2H]+H+;131.05:[C9H9O-2H]+;148.0756:[C9H8NO+H]+H+;169.0619:[C7H9N2O3]+;170.069:[C7H9N2O3]+H+;170.0975:[C8H11N2O2+2H]+H+;171.0739:[C7H9N2O3+H]+H+;215.1192:[C13H14N2O]+H+;216.1013:[C13H16NO2-2H]+;233.1289:[C13H16N2O2]+H+;234.1331:[C13H16N2O2+H]+H+;261.1244:[C14H16N2O3]+H+;262.1274:[C14H16N2O3+H]+H+;263.1295:[C14H16N2O3+2H]+H+ UHFFFAOYSA AQALIPJQSSFUAL 89.33735707613383 86.0606_99.9;87.0639_5.8;114.0556_26.0;120.0812_219.8;131.05_11.3;148.0756_4.5;169.0619_10.0;170.069_60.6;170.0975_8.7;171.0739_8.0;215.1192_3.1;216.1013_4.9;233.1289_41.3;234.1331_8.0;261.1244_999.0;262.1274_159.8;263.1295_17.3 17 22 384 384_CNP0349598 0.6834593730589039 0.8262814954512311 InChI=1S/C27H36O10/c1-34-25-18-12-15(21(30)26(25)35-2)5-3-4-6-16(9-7-14-8-10-19(29)17(18)11-14)36-27-24(33)23(32)22(31)20(13-28)37-27/h8,10-12,16,20,22-24,27-33H,3-7,9,13H2,1-2H3 1256.0;1056.0;1256.0;820.0;2120.0;2020.0;1592.0;1920.0;1256.0;1492.0;1044.0;1244.0;1156.0;796.0;696.0;1256.0 2 91.0543:[c]1[c]c([C])[c][c][c]1;103.0556:[C][C]c1[c][c][c][c][c]1;131.05:[C]([C]c1[c][c]c([c][c]1)[O])[C];148.0756:[C]1([C])[C]([C]([C]([C]O1)[O])[O])[O];169.0619:[C]([C])[c][c][c]-c1[c]c([C])[c][c]c1[O];170.069:[C]([C])[c][c][c]-c1[c]c([C])[c][c]c1[O];170.0975:[C]([C])[C][C]([C][C])O[C]O[C][C][O];171.0739:[C]([C])[c][c][c]-c1[c]c([C])[c][c]c1[O];187.1233:[C]([C][C])[C][C][C][C]c1[c][c]c([c][c]1)[O];215.1192:[C]([C][C])[C][C]([C][C])O[C]([C][O])O[C][C][O];216.1013:[C]([C])[C]([C][C])O[C]1[C]([C]([C]([C]O1)[O])[O])[O];233.1289:[C]([C])[C][C]([C][C])O[C]1[C]([C]([C]([C]O1)[O])[O])[O];234.1331:[C]([C][C]c1[c][c]c(c(c1[O])O[C])O[C])[C][C][C];261.1244:[C]([C])[C][C]([C][C])O[C]1[C]([C]([C]([C]([C][O])O1)[O])[O])[O];262.1274:[C]([C])[C][C]([C][C])O[C]1[C]([C]([C]([C]([C][O])O1)[O])[O])[O];263.1295:[C]([C][C]c1[c][c]c(c(c1[O])O[C])O[C])[C][C]([C][C])[O] 520.2308473519998 CNP0309371 C27H36O10 91.0543:[C7H4+2H]+H+;103.0556:[C8H6]+H+;131.05:[C9H9O-2H]+;148.0756:[C6H10O4+H]+H+;169.0619:[C12H11O-2H]+;170.069:[C12H11O-H]+;170.0975:[C9H16O3-2H]+;171.0739:[C12H11O]+;187.1233:[C13H17O-2H]+;215.1192:[C11H20O4-H]+;216.1013:[C10H16O5]+;233.1289:[C11H18O5+2H]+H+;234.1331:[C14H19O3-H]+;261.1244:[C12H22O6-H]+;262.1274:[C12H22O6]+;263.1295:[C15H21O4-2H]+ UHFFFAOYSA SOSYVRWCRJIWQG 89.02551815474193 91.0543_3.0;103.0556_5.7;131.05_11.3;148.0756_4.5;169.0619_10.0;170.069_60.6;170.0975_8.7;171.0739_8.0;187.1233_4.3;215.1192_3.1;216.1013_4.9;233.1289_41.3;234.1331_8.0;261.1244_999.0;262.1274_159.8;263.1295_17.3 16 22 384 384_CNP0309371 0.65668729744442 0.8253412057481403 InChI=1S/C28H33N5O3S/c1-32-25(15-24(31-32)22-9-4-5-10-26(22)35-2)23-17-33-12-11-18(23)14-21(33)16-29-28(37)30-20-8-6-7-19(13-20)27(34)36-3/h4-10,13,15,18,21,23H,11-12,14,16-17H2,1-3H3,(H2,29,30,37)/p+1 1058.0;1729.0;1673.0;853.0;1325.0;1121.0;1158.0;1058.0;1001.0;958.0;1101.0;653.0;1125.0;853.0;753.0;653.0 2 103.0556:[C]([C])[C][N+]=[C][S];114.0556:[c]([c][c][N])C(=O)O[C];120.0812:[C]1[C][C]2[C][C]N1[C][C]2[c];121.0841:[C]1[C][C]2[C][C]([C])N1[C][C]2;131.05:[c]1[c][c]c(-[c][c])c([c]1)O[C];148.0756:[c]1[c][c]c(-c([c])[n])c([c]1)O[C];169.0619:[C]1[C][C][C][C]([C][N+]=C([N])[S])[N]1;170.069:[C]1[C][C][C][C]([C][N+]=C([N])[S])[N]1;170.0975:[C]1[C][C][C][C]([C][N+]=[C][S])N1[C];171.0739:[C]1[C][C][C][C]([C][N+]=C([N])[S])[N]1;187.1233:[C]1[C][C][C][C]([C][N+]=C([N])[S])N1[C];215.1192:[c]1[c][c]c(-c2[c]c([C][C])n([C])n2)c([c]1)O[C];216.1013:[c]1[c][c]c([c]c1C(=O)O[C])[N][C]=[N+][C][C][C];261.1244:[C]1[C][C]2[C][C]([C][N+]=[C][S])N1[C][C]2c3[c][c]nn3[C];262.1274:[C]1[C][C]2[C][C]([C][N+]=[C][S])N1[C][C]2c3[c][c]nn3[C];263.1295:[C]1[C][C]2[C][C]([C][N+]=[C][S])N1[C][C]2c3[c][c]nn3[C] 520.2376873680901 CNP0313008 C28H34N5O3S+ 103.0556:[C4H7NS+H]+H+;114.0556:[C5H5NO2+2H]+H+;120.0812:[C8H11N-H]+;121.0841:[C8H13N-2H]+;131.05:[C9H8O-H]+;148.0756:[C9H8NO+H]+H+;169.0619:[C7H13N3S-2H]+;170.069:[C7H13N3S-H]+;170.0975:[C8H14N2S]+;171.0739:[C7H13N3S]+;187.1233:[C8H15N3S+H]+H+;215.1192:[C13H14N2O]+H+;216.1013:[C12H14N2O2-2H]+;261.1244:[C13H19N4S-2H]+;262.1274:[C13H19N4S-H]+;263.1295:[C13H19N4S]+ UHFFFAOYSA VDCVFKSBDNHIPE 88.92420912326288 103.0556_5.7;114.0556_26.0;120.0812_219.8;121.0841_30.0;131.05_11.3;148.0756_4.5;169.0619_10.0;170.069_60.6;170.0975_8.7;171.0739_8.0;187.1233_4.3;215.1192_3.1;216.1013_4.9;261.1244_999.0;262.1274_159.8;263.1295_17.3 16 22 384 384_CNP0313008 0.6587490058211882 0.7879115994256182 InChI=1S/C28H32N4O6/c1-19(27(35)32-24(28(36)37)25(33)26(29)34)13-10-8-6-4-3-5-7-9-11-15-22-20(2)38-23(31-22)17-16-21-14-12-18-30-21/h3-18,20,22,24-25,30,33H,1-2H3,(H2,29,34)(H,32,35)(H,36,37) 853.0;1785.0;796.0;653.0;1585.0;1585.0;765.0;917.0;696.0;696.0;696.0;753.0;1013.0;612.0;960.0;1060.0;796.0 2 86.0606:C([C])(=[C])C([N])=O;87.0639:[C]([C])([C]([C])[N])[O];91.0543:[C](=[C])[C]=[C][C]=[C][C];103.0556:[C]([C][N])(C(=[N])[O])[O];120.0812:[C]([C])=[C][C]=[C][C]([C][C])[N];121.0841:[C]([C])=[C][C]=[C][C]([C][C])[N];131.05:[C]([C](C(=O)[O])[N])C(=[N])[O];148.0756:[C]([C])=[C][C]=[C][C]=C([C])C([N])=O;169.0619:C([C])(=[C])C([N][C][C](C(=[N])[O])[O])=O;170.069:C([C])(=[C])C([N][C][C](C(=[N])[O])[O])=O;170.0975:[C]([C]=[C][C]=[C][C]=[C])=[C][C]=[C][C]=[C][C];171.0739:[C]([C]=[C][C]=[C])=[C][C]=[C][C]=C([C])[C]=O;187.1233:[C]([C]=[C][C]=[C][C]=[C][C][C]([C])[O])=[C][C]=[C];215.1192:[C]([C])=[C][C]1[C]([C])OC([C]=[C]c2[c][c][c]n2)=N1;261.1244:[C]([C]=[C][C])=[C][C]=[C][C]=C([C])C([N][C][C](C(=[N])[O])[O])=O;262.1274:[C]([C]=[C][C])=[C][C]=[C][C]=C([C])C([N][C][C](C(=[N])[O])[O])=O;263.1295:[C]([C]=[C][C]=[C][C]=[C][C]1[C]OC([C]=[C]c2[c][c][c]n2)=N1)=[C] 520.232184744 CNP0292926 C28H32N4O6 86.0606:[C4H5NO+2H]+H+;87.0639:[C4H6NO+2H]+H+;91.0543:[C7H8-H]+;103.0556:[C3H6N2O2]+H+;120.0812:[C8H10N]+;121.0841:[C8H10N]+H+;131.05:[C4H5N2O3+H]+H+;148.0756:[C9H10NO]+;169.0619:[C7H9N2O3]+;170.069:[C7H9N2O3]+H+;170.0975:[C13H14]+;171.0739:[C12H12O-H]+;187.1233:[C13H15O]+;215.1192:[C13H14N2O]+H+;261.1244:[C14H16N2O3]+H+;262.1274:[C14H16N2O3+H]+H+;263.1295:[C17H16N2O-H]+ UHFFFAOYSA NHTPDLFCJGXZFX 84.8914550127877 86.0606_99.9;87.0639_5.8;91.0543_3.0;103.0556_5.7;120.0812_219.8;121.0841_30.0;131.05_11.3;148.0756_4.5;169.0619_10.0;170.069_60.6;170.0975_8.7;171.0739_8.0;187.1233_4.3;215.1192_3.1;261.1244_999.0;262.1274_159.8;263.1295_17.3 17 22 384 384_CNP0292926 0.6441696102912418 0.743514355458862 InChI=1S/C27H36O10/c1-23(2,33)18-17(30)19(31)26(5)14(25(18,4)15(28)11-16(29)34-6)7-9-24(3)20(13-8-10-35-12-13)36-22(32)21-27(24,26)37-21/h8,10,12,14-15,18-21,28,31,33H,7,9,11H2,1-6H3 696.0;796.0;1244.0;1144.0;1056.0;1044.0;1256.0;1256.0;1044.0 2 169.0619:[C]([C]C(=O)O[C])([C]([C])[C][C]=O)[O];170.069:[C]([C]C(=O)O[C])([C]([C])[C][C]=O)[O];170.0975:[C]([C][C]=O)([C]([C])[C]C([C])([C])[O])[O];171.0739:[C]([C]C(=O)O[C])([C]([C])[C][C]=O)[O];187.1233:[C]([C]C(=O)O[C])[C]([C])[C]C([C])([C])[O];215.1192:[C]([C]C(=O)O[C])[C]([C])[C]([C]=O)C([C])([C])[O];216.1013:[C]([C]C(=O)O[C])([C]([C])[C]([C]=O)[C]([C])[O])[O];261.1244:[C]1[C][C][C]([C])C23[C](C(=O)O[C](c4[c][c]o[c]4)C12[C])O3;262.1274:[C]1[C][C][C]([C])C23[C](C(=O)O[C](c4[c][c]o[c]4)C12[C])O3 520.230847352 CNP0168710 C27H36O10 169.0619:[C8H11O4-2H]+;170.069:[C8H11O4-H]+;170.0975:[C9H14O3]+;171.0739:[C8H11O4]+;187.1233:[C10H16O3+2H]+H+;215.1192:[C11H16O4+2H]+H+;216.1013:[C10H15O5]+H+;261.1244:[C15H16O4]+H+;262.1274:[C15H16O4+H]+H+ UHFFFAOYSA DQSNUOLMAKKASD 80.10799118049589 169.0619_10.0;170.069_60.6;170.0975_8.7;171.0739_8.0;187.1233_4.3;215.1192_3.1;216.1013_4.9;261.1244_999.0;262.1274_159.8 9 22 384 384_CNP0168710 0.6164991711410726 0.7314817139788582 InChI=1S/C27H36O10/c1-12(2)16-9-17-21(18(31)10-16)26(6)19(35-13(3)28)11-20(36-14(4)29)27(7,25(33)34-8)24(26)23(22(17)32)37-15(5)30/h9-10,12,19-20,22-24,31-32H,11H2,1-8H3 1684.0;2120.0;1256.0;1920.0;1756.0;796.0;1256.0;1156.0;1056.0;1056.0;1044.0;1044.0;1144.0 2 91.0543:[C]([C])([C])c([c])[c][c];103.0556:[C]([C])([C])c([c][c][c])[c];114.0556:[C]([C])([C])c1[c][c][c][c][c]1;169.0619:C([C])(=O)O[C][C](c([c])[c][c][O])[O];170.069:C([C])(=O)O[C]C([C])([C])C(=O)O[C];171.0739:C([C])(=O)O[C]([C])[C]([C])C(=O)O[C];215.1192:[C]([C])([C])c1[c]c2c(c([c]1)[O])[C]([C])[C][C][C]2[O];216.1013:[C]([C])([C])c1[c]c2c(c([c]1)[O])[C]([C])[C][C][C]2[O];233.1289:[C]([C])([C])c1[c]c2c(c([c]1)[O])[C]([C])[C][C]([C]2[O])[O];234.1331:[C]([C])([C])c1[c]c2c(c([c]1)[O])[C]([C])[C][C]([C]2[O])[O];261.1244:[C]([C])c1[c]c2c(c([c]1)[O])[C]([C])[C][C]([C]2[O])OC([C])=O;262.1274:[C]([C])c1[c]c2c(c([c]1)[O])[C]([C])[C][C]([C]2[O])OC([C])=O;263.1295:[C]([C])c1[c]c2c(c([c]1)[O])[C]([C])[C][C]([C]2[O])OC([C])=O 520.230847352 CNP0173180 C27H36O10 91.0543:[C7H8-H]+;103.0556:[C8H9-2H]+;114.0556:[C9H8-2H]+;169.0619:[C8H8O4]+H+;170.069:[C8H11O4-H]+;171.0739:[C8H12O4-H]+;215.1192:[C14H17O2-2H]+;216.1013:[C14H17O2-H]+;233.1289:[C14H17O3]+;234.1331:[C14H17O3]+H+;261.1244:[C15H17O4]+;262.1274:[C15H17O4]+H+;263.1295:[C15H17O4+H]+H+ UHFFFAOYSA CDYGRHOHQUXDMN 78.811565993166 91.0543_3.0;103.0556_5.7;114.0556_26.0;169.0619_10.0;170.069_60.6;171.0739_8.0;215.1192_3.1;216.1013_4.9;233.1289_41.3;234.1331_8.0;261.1244_999.0;262.1274_159.8;263.1295_17.3 13 22 384 384_CNP0173180 0.6190244158648276 0.7175968332426178 InChI=1S/C27H36O10/c1-16-23(37-26-22(31)21(30)20(29)19(13-28)36-26)24(33-14-17-9-5-3-6-10-17)25(27(32-2)35-16)34-15-18-11-7-4-8-12-18/h3-12,16,19-31H,13-15H2,1-2H3 820.0;720.0;360.0;1268.0;908.0;808.0;1256.0;1168.0;820.0;1920.0;1920.0;2020.0 2 91.0543:[c]1[c][c][c]c([c]1)[C];120.0812:[C]([C])O[C]([C][O])O[C];131.05:[c]1[c][c][c]c([c]1)[C]O[C][C];148.0756:[C]1([C])[C]([C]([C]([C]O1)[O])[O])[O];170.0975:[c]([c])[c][C]O[C][C](O[C])O[C][C];215.1192:[c]1[c][c][c]c([c]1)[C]O[C][C]O[C]c([c][c])[c];216.1013:[c]1[c][c][c]c([c]1)[C]O[C][C]O[C]c([c][c])[c];233.1289:[c]1[c][c][c]c([c]1)[C]O[C]2[C][C][C]([C])O[C]2O[C];234.1331:[c]1[c][c][c]c([c]1)[C]O[C]2[C][C][C]([C])O[C]2O[C];261.1244:[c]1[c][c][c]c([c]1)[C]O[C]2[C][C]([C]([C])O[C]2O[C])O[C];262.1274:[c]1[c][c][c]c([c]1)[C]O[C]2[C]([C][C]([C])O[C]2O[C])O[C];263.1295:[c]1[c][c][c]c([c]1)[C]O[C]2[C]([C][C]([C])O[C]2O[C])O[C] 520.230847352 CNP0155679 C27H36O10 91.0543:[C7H7]+;120.0812:[C5H9O3+2H]+H+;131.05:[C9H8O-H]+;148.0756:[C6H10O4+H]+H+;170.0975:[C9H13O3]+H+;215.1192:[C14H14O2]+H+;216.1013:[C14H14O2+H]+H+;233.1289:[C14H18O3-H]+;234.1331:[C14H18O3]+;261.1244:[C15H19O4-2H]+;262.1274:[C15H20O4-2H]+;263.1295:[C15H20O4-H]+ UHFFFAOYSA QOCWMSPBFZISRP 77.31557617750934 91.0543_3.0;120.0812_219.8;131.05_11.3;148.0756_4.5;170.0975_8.7;215.1192_3.1;216.1013_4.9;233.1289_41.3;234.1331_8.0;261.1244_999.0;262.1274_159.8;263.1295_17.3 12 22 384 384_CNP0155679 0.6061133183222582 0.7106651510572113 InChI=1S/C27H36O10/c1-9-14(4)23(30)34-18-11-17-21(15(18)5)22-27(33,26(8,32)24(31)36-22)19(35-20(29)10-13(2)3)12-25(17,7)37-16(6)28/h9-10,17-19,22,32-33H,11-12H2,1-8H3 1256.0;1156.0;1244.0;1144.0;796.0;1408.0;1392.0;1308.0;1056.0;1308.0;1604.0;1504.0 2 169.0619:[C]([C])=[C][C]1[C](C([C])(C(=O)O1)[O])[O];170.069:C([C])(=O)O[C]([C])[C][C]OC([C])=O;170.0975:C([C])([C])=[C]C(=O)O[C][C][C]([C])[O];171.0739:C([C])(=O)O[C]([C])[C][C]OC([C])=O;215.1192:C([C])([C])=[C]C(=O)O[C]([C])C([C])([C]([C])[O])[O];216.1013:C([C])([C])=[C]C(=O)O[C]C([C][O])([C]([C])[O])[O];233.1289:[C]([C])=C([C])C(=O)O[C]1[C][C]([C]=C1[C])C([C])([C])[O];234.1331:[C]([C])=C([C])C(=O)O[C]1[C][C]([C]=C1[C])C([C])([C])[O];261.1244:C([C])(=[C])C(=O)O[C]1[C][C]([C]=C1[C])C([C])([C])OC([C])=O;262.1274:C([C])(=[C])C(=O)O[C]1[C][C]([C]=C1[C])C([C])([C])OC([C])=O;263.1295:[C]([C])=C([C])C(=O)O[C]1[C][C]([C]=C1[C])[C]([C])OC([C])=O;299.0687:C([C])(=O)O[C]([C])[C][C](C1([C]OC(C1([C])[O])=O)[O])OC([C])=O 520.230847352 CNP0102463 C27H36O10 169.0619:[C8H9O4]+;170.069:[C8H10O4]+;170.0975:[C9H13O3]+H+;171.0739:[C8H10O4]+H+;215.1192:[C11H16O4+2H]+H+;216.1013:[C10H14O5+H]+H+;233.1289:[C14H19O3-2H]+;234.1331:[C14H19O3-H]+;261.1244:[C15H19O4-2H]+;262.1274:[C15H19O4-H]+;263.1295:[C15H20O4-H]+;299.0687:[C13H16O8-H]+ UHFFFAOYSA OCYRGTPPPSHTFF 76.56874038167342 169.0619_10.0;170.069_60.6;170.0975_8.7;171.0739_8.0;215.1192_3.1;216.1013_4.9;233.1289_41.3;234.1331_8.0;261.1244_999.0;262.1274_159.8;263.1295_17.3;299.0687_3.7 12 22 384 384_CNP0102463 0.6232682962985628 0.7075558832150405 InChI=1S/C27H36O10/c1-14-22(30)26(34-4)23(31)27(35-14)36-19-8-7-16(12-20(19)32-2)24-18(13-29)17-10-15(6-5-9-28)11-21(33-3)25(17)37-24/h7-8,10-12,14,18,22-24,26-31H,5-6,9,13H2,1-4H3 808.0;1168.0;708.0;1684.0;1584.0;2120.0;1584.0;1224.0;1672.0;1772.0;1324.0;1224.0;1224.0 2 120.0812:[C]([C])([C]([C]O[C])[O])[O];131.05:[C]([C][C][O])c1[c][c][c][c][c]1;148.0756:[C]([C])([C]([C]([C][O])O[C])[O])[O];169.0619:[C]1([C])[C]([C][C]([C](O1)O[c][c])[O])[O];170.069:[C]1([C])[C]([C][C]([C](O1)O[c][c])[O])[O];170.0975:[c]([c])c(c([c])O[C])O[C]O[C][C];171.0739:[C]1([C])[C]([C][C]([C](O1)O[c][c])[O])[O];216.1013:[c]([c])[c]O[C]1[C]([C]([C]([C]([C])O1)[O])O[C])[O];233.1289:[C]([C])c1[c]c2[C]([C][O])[C]([c][c])Oc2c([c]1)O[C];234.1331:[C]([C])c1[c]c2[C]([C][O])[C]([c][c])Oc2c([c]1)O[C];261.1244:[C]([C][C][O])c1[c]c2[C]([C][O])[C]([c][c])Oc2c([c]1)O[C];262.1274:[C]([C][C][O])c1[c]c2[C]([C][O])[C]([c][c])Oc2c([c]1)O[C];263.1295:[C]([C][C][O])c1[c]c2[C]([C][O])[C]([c][c])Oc2c([c]1)O[C] 520.230847352 CNP0177167 C27H36O10 120.0812:[C5H10O3+H]+H+;131.05:[C9H8O-H]+;148.0756:[C6H12O4]+;169.0619:[C8H10O4-H]+;170.069:[C8H10O4]+;170.0975:[C9H11O3+2H]+H+;171.0739:[C8H10O4]+H+;216.1013:[C10H15O5]+H+;233.1289:[C14H15O3+H]+H+;234.1331:[C14H15O3+2H]+H+;261.1244:[C15H18O4-H]+;262.1274:[C15H18O4]+;263.1295:[C15H18O4]+H+ UHFFFAOYSA HGJHDZJWZDHNTJ 76.23374052719893 120.0812_219.8;131.05_11.3;148.0756_4.5;169.0619_10.0;170.069_60.6;170.0975_8.7;171.0739_8.0;216.1013_4.9;233.1289_41.3;234.1331_8.0;261.1244_999.0;262.1274_159.8;263.1295_17.3 13 22 384 384_CNP0177167 0.6065383480139982 0.7037605506526786 InChI=1S/C27H36O10/c1-14-8-10-20(34-16(3)29)26(7)21(35-17(4)30)11-9-19(13-28)12-22-27(33,15(2)23(32)37-22)24(25(14,26)6)36-18(5)31/h8-9,11-12,15,20-22,24,28,33H,10,13H2,1-7H3 1256.0;1156.0;1244.0;1144.0;1044.0;796.0;696.0;1492.0;696.0;1592.0;1856.0 2 169.0619:[C]1([C])C(=O)O[C]([C]=[C][C][O])[C]1[O];170.069:[C]1([C])C(=O)O[C]([C]=[C][C][O])[C]1[O];170.0975:C([C])(=[C])[C]([C])[C]([C][O])OC([C])=O;171.0739:[C]1([C])C(=O)O[C]([C]=[C][C][O])[C]1[O];215.1192:C([C])(=O)O[C]([C])[C]([C])[C]([C])[C]OC([C])=O;216.1013:[C]1([C])C(=O)O[C]C1([C]([C][C])OC([C])=O)[O];233.1289:[C]1[C]=C([C])[C]([C])C([C])([C]1[O])[C]([C]=[C])OC([C])=O;234.1331:[C]1[C]=C([C])[C]([C])C([C])([C]1[O])[C]([C]=[C])OC([C])=O;261.1244:[C]1[C]=[C][C]([C])C([C])([C]1OC([C])=O)[C]([C]=[C])OC([C])=O;262.1274:[C]1[C]=[C][C]([C])C([C])([C]1OC([C])=O)[C]([C]=[C])OC([C])=O;263.1295:[C]1[C]=[C][C]([C])C([C])([C]1OC([C])=O)[C]([C]=[C])OC([C])=O 520.230847352 CNP0273159 C27H36O10 169.0619:[C8H10O4-H]+;170.069:[C8H10O4]+;170.0975:[C9H12O3+H]+H+;171.0739:[C8H10O4]+H+;215.1192:[C11H16O4+2H]+H+;216.1013:[C10H13O5+2H]+H+;233.1289:[C14H19O3-2H]+;234.1331:[C14H19O3-H]+;261.1244:[C15H19O4-2H]+;262.1274:[C15H19O4-H]+;263.1295:[C15H19O4]+ UHFFFAOYSA CMCVBFMKSGMQKZ 75.82482244081565 169.0619_10.0;170.069_60.6;170.0975_8.7;171.0739_8.0;215.1192_3.1;216.1013_4.9;233.1289_41.3;234.1331_8.0;261.1244_999.0;262.1274_159.8;263.1295_17.3 11 22 384 384_CNP0273159 0.6161419341706705 0.7017094990898953 InChI=1S/C33H32N2O4/c1-4-39-31(37)29-28(30(36)23-15-13-21(14-16-23)19-20(2)3)33(24-10-6-7-11-25(24)34-32(33)38)27-18-17-22-9-5-8-12-26(22)35(27)29/h5-18,20,27-29H,4,19H2,1-3H3,(H,34,38) 696.0;653.0;1670.0;1044.0;1156.0;1056.0;1056.0;1001.0;1013.0;696.0;1113.0;1213.0;1449.0;1349.0;1349.0;1201.0 2 91.0543:[c]1[c]c([c][c][c]1)[C];103.0556:[c]1[c][c]c([C]=[C])[c][c]1;114.0556:[c]1[c][c]c([C]=[C][C])[c][c]1;131.05:[c]1[c]c([c][c]c1C([C])=O)[C];169.0619:[c]1[c][c]c2[C]=[C][C]N(c2[c]1)[C][C]=O;170.069:[c]1[c][c]c2[C]=[C][C]N(c2[c]1)[C][C]=O;171.0739:[c]1[c][c]c2[C]=[C][C]N(c2[c]1)[C][C]=O;187.1233:[c]1[c]c([c][c]c1C([C][C])=O)[C][C]([C])[C];215.1192:[c]1[c]c([c][c]c1C([C][C][C]=O)=O)[C][C]([C])[C];216.1013:[C]([C])OC([C]N1c2[c][c][c][c]c2[C]=[C][C]1)=O;233.1289:[c]1[c]c([c][c]c1C([C][C]C(=O)[O])=O)[C][C]([C])[C];234.1331:[c]1[c]c([c][c]c1C([C][C]C(=O)[O])=O)[C][C]([C])[C];261.1244:[c]1[c][c]c([c][c]1)[C][C]C(c2[c][c]c([c][c]2)[C][C]([C])[C])=O;262.1274:[c]1[c][c]c([c][c]1)[C][C]C(c2[c][c]c([c][c]2)[C][C]([C])[C])=O;263.1295:[c]1[c][c]c([c][c]1)[C][C]C(c2[c][c]c([c][c]2)[C][C]([C])[C])=O;299.0687:[c]1[c][c]c2c([c]1)N=C(C2([C]3[C]=[C]c4[c][c][c][c]c4[N]3)[C][C]=O)[O] 520.236207504 CNP0371114 C33H32N2O4 91.0543:[C7H6]+H+;103.0556:[C8H6]+H+;114.0556:[C9H7-H]+;131.05:[C9H7O]+;169.0619:[C11H8NO-H]+;170.069:[C11H8NO]+;171.0739:[C11H8NO]+H+;187.1233:[C13H15O]+;215.1192:[C14H15O2]+;216.1013:[C13H13NO2]+H+;233.1289:[C14H15O3+H]+H+;234.1331:[C14H15O3+2H]+H+;261.1244:[C19H18O-H]+;262.1274:[C19H18O]+;263.1295:[C19H18O]+H+;299.0687:[C19H13N2O2-2H]+ UHFFFAOYSA YREZWZUEYOLVSL 75.60383730543009 91.0543_3.0;103.0556_5.7;114.0556_26.0;131.05_11.3;169.0619_10.0;170.069_60.6;171.0739_8.0;187.1233_4.3;215.1192_3.1;216.1013_4.9;233.1289_41.3;234.1331_8.0;261.1244_999.0;262.1274_159.8;263.1295_17.3;299.0687_3.7 16 22 384 384_CNP0371114 0.6091063441142146 0.6936980507245651 InChI=1S/C27H36O10/c1-34-20-10-15(5-6-19(20)30)26-18(13-36-21-11-16(12-29)23(31)25(33)24(21)32)17-8-14(4-3-7-28)9-22(35-2)27(17)37-26/h5-6,8-10,16,18,21,23-26,28-33H,3-4,7,11-13H2,1-2H3 1504.0;1404.0;1244.0;1144.0;1044.0;796.0;1168.0;696.0;2132.0;908.0;1156.0 2 120.0812:[C]([C])([C][O])[C]([C][O])[O];131.05:[C]([C][C][O])c1[c][c][c][c][c]1;148.0756:[C]([C])([C][O])[C]([C]([C][O])[O])[O];170.0975:[C]([C][C][O])[c][c]c(c([c])[O])O[C];171.0739:[C]1([C][C]([C]([C]([C]1[O])[O])[O])O[C])[C];216.1013:[C]1([C][C]([C]([C]([C]1[O])[O])[O])O[C][C][C])[C][O];233.1289:[C]([C][C][O])c1[c]c([C][C]O[C][C])[c]c([c]1)O[C];234.1331:[C]([C][C][O])c1[c]c([C][C]O[C][C])[c]c([c]1)O[C];261.1244:[C]([C][C][O])c1[c]c2[C]([C]O[C][C])[C]Oc2c([c]1)O[C];262.1274:[C]([C][C][O])c1[c]c2[C]([C]O[C][C])[C]Oc2c([c]1)O[C];263.1295:[C]([C][C][O])c1[c]c2[C]([C]O[C][C])[C]Oc2c([c]1)O[C] 520.2308473519998 CNP0165949 C27H36O10 120.0812:[C5H10O3+H]+H+;131.05:[C9H8O-H]+;148.0756:[C6H12O4]+;170.0975:[C9H11O3+2H]+H+;171.0739:[C8H13O4-2H]+;216.1013:[C10H17O5-H]+;233.1289:[C14H18O3-H]+;234.1331:[C14H18O3]+;261.1244:[C15H19O4-2H]+;262.1274:[C15H19O4-H]+;263.1295:[C15H19O4]+ UHFFFAOYSA OPJUAHPLIHAURZ 74.74066495336865 120.0812_219.8;131.05_11.3;148.0756_4.5;170.0975_8.7;171.0739_8.0;216.1013_4.9;233.1289_41.3;234.1331_8.0;261.1244_999.0;262.1274_159.8;263.1295_17.3 11 22 384 384_CNP0165949 0.6014266069309613 0.6840759919842239 InChI=1S/C28H32N4O6/c1-4-10-31-26(35)28(25(34)29-27(31)36,13-18-8-9-22(37-2)23(12-18)38-3)17-30-14-19-11-20(16-30)21-6-5-7-24(33)32(21)15-19/h4-9,12,19-20H,1,10-11,13-17H2,2-3H3,(H,29,34,36) 958.0;1406.0;1044.0;1044.0;1349.0;1322.0;696.0;896.0;1091.0;1044.0 2 91.0543:[c]([c][c])[c][C]([C])[C];120.0812:[c]([c][c])c1[C][C][C][C]n1;121.0841:[C]12[C][C]([C][N][C]1)[c]n[C]2;148.0756:[c]1[c][c]c(n2[C][C][C][C]c12)=O;169.0619:[C](=[C])[C]N1C([C]C(=NC1=O)[O])=O;187.1233:[c]1[c][c][c]n2[C][C]3[C][C]([C]N([C]3)[C])c12;215.1192:[c]1[c][c]c(n2[C][C]3[C][C]([C]N([C]3)[C][C])c12)=O;261.1244:[C](=[C])[C][N]C([C]([C]c1[c][c]c(c([c]1)O[C])O[C])[C])=O;262.1274:[C](=[C])[C]N1C([C]([C]N2[C][C][C][C][C]2)C(=NC1=O)[O])=O;263.1295:[C](=[C])[C]N1C([C]([C]N2[C][C][C][C][C]2)C(=NC1=O)[O])=O 520.2321847439999 CNP0290988 C28H32N4O6 91.0543:[C7H8-H]+;120.0812:[C8H9N]+H+;121.0841:[C7H10N2-H]+;148.0756:[C9H9NO]+H+;169.0619:[C7H6N2O3+2H]+H+;187.1233:[C12H15N2]+;215.1192:[C13H15N2O]+;261.1244:[C15H18NO3]+H+;262.1274:[C13H16N3O3]+;263.1295:[C13H16N3O3]+H+ UHFFFAOYSA XIJRDFVGQVIJRO 73.70396163883242 91.0543_3.0;120.0812_219.8;121.0841_30.0;148.0756_4.5;169.0619_10.0;187.1233_4.3;215.1192_3.1;261.1244_999.0;262.1274_159.8;263.1295_17.3 10 22 384 384_CNP0290988 0.6161745375663636 0.6840759919842239 InChI=1S/C28H32N4O6/c1-4-10-31-26(35)28(25(34)29-27(31)36,13-19-8-9-21(37-2)12-23(19)38-3)17-30-14-18-11-20(16-30)22-6-5-7-24(33)32(22)15-18/h4-9,12,18,20H,1,10-11,13-17H2,2-3H3,(H,29,34,36) 1406.0;958.0;1044.0;1044.0;1349.0;1322.0;696.0;896.0;1091.0;1044.0 2 91.0543:[c]([c][c])[c][C]([C])[C];120.0812:[c]([c][c])c1[C][C][C][C]n1;121.0841:[C]12[C][C]([C][N][C]1)[c]n[C]2;148.0756:[c]1[c][c]c(n2[C][C][C][C]c12)=O;169.0619:[C](=[C])[C]N1C([C]C(=NC1=O)[O])=O;187.1233:[c]1[c][c][c]n2[C][C]3[C][C]([C]N([C]3)[C])c12;215.1192:[c]1[c][c]c(n2[C][C]3[C][C]([C]N([C]3)[C][C])c12)=O;261.1244:[C](=[C])[C][N]C([C]([C]c1[c][c]c([c]c1O[C])O[C])[C])=O;262.1274:[C](=[C])[C]N1C([C]([C]N2[C][C][C][C][C]2)C(=NC1=O)[O])=O;263.1295:[C](=[C])[C]N1C([C]([C]N2[C][C][C][C][C]2)C(=NC1=O)[O])=O 520.2321847439999 CNP0369546 C28H32N4O6 91.0543:[C7H8-H]+;120.0812:[C8H9N]+H+;121.0841:[C7H10N2-H]+;148.0756:[C9H9NO]+H+;169.0619:[C7H6N2O3+2H]+H+;187.1233:[C12H15N2]+;215.1192:[C13H15N2O]+;261.1244:[C15H18NO3]+H+;262.1274:[C13H16N3O3]+;263.1295:[C13H16N3O3]+H+ UHFFFAOYSA UGQWHTAYFDHAJJ 73.70396163883242 91.0543_3.0;120.0812_219.8;121.0841_30.0;148.0756_4.5;169.0619_10.0;187.1233_4.3;215.1192_3.1;261.1244_999.0;262.1274_159.8;263.1295_17.3 10 22 384 384_CNP0369546 0.6163377640057415 0.6744486571592655 InChI=1S/C28H34F2O7/c1-24(2)36-22-11-16-17-10-19(29)18-9-15(31)7-8-25(18,3)27(17,30)20(32)12-26(16,4)28(22,37-24)21(33)13-35-23(34)14-5-6-14/h7-9,14,16-17,19-20,22,32H,5-6,10-13H2,1-4H3 1392.0;1392.0;1439.0;1392.0;1392.0;1380.0;1256.0;1156.0;1492.0;1056.0;1592.0;1856.0;1180.0;1056.0;1056.0 2 86.0606:[C]([C])[C][C][C]F;87.0639:[C]([C])[C][C][C]F;91.0543:[C]1=[C][C][C]=[C][C]1[C];103.0556:[C]([C])([C]([C][C])F)[O];114.0556:[C](=[C])[C]([C])[C]([C][O])F;131.05:[C]1=[C]C([C]=C([C][C])[C]1[C])=O;169.0619:C([C][O])([C]1[C]([C])OC([C])([C])O1)=O;170.069:C([C][O])([C]1[C]([C])OC([C])([C])O1)=O;170.0975:[C](=[C])C1([C])C(=[C])[C]([C][C][C]1F)F;171.0739:C([C][O])([C]1[C]([C])OC([C])([C])O1)=O;215.1192:[C](=[C])C1([C])C(=[C])[C]([C][C]C1([C]([C])[O])F)F;216.1013:[C]([C]=C1[C]([C][C]C([C][O])(C1([C])[C])F)F)=O;261.1244:[C]1=[C]C([C]=C2[C][C][C]3[C][C]([C])[C][C](C3(C12[C])F)[O])=O;262.1274:[C]1=[C]C([C]=C2[C]([C][C]3[C][C]([C])[C][C]C3(C12[C])F)F)=O;263.1295:[C]1=[C]C([C]=C2[C]([C][C]3[C][C]([C])[C][C]C3(C12[C])F)F)=O 520.2272598679999 CNP0074315 C28H34F2O7 86.0606:[C5H7F]+;87.0639:[C5H7F]+H+;91.0543:[C7H6]+H+;103.0556:[C5H7FO]+H+;114.0556:[C6H7FO]+;131.05:[C9H9O-2H]+;169.0619:[C8H11O4-2H]+;170.069:[C8H11O4-H]+;170.0975:[C10H10F2+H]+H+;171.0739:[C8H11O4]+;215.1192:[C12H14F2O+2H]+H+;216.1013:[C11H11F2O2+2H]+H+;261.1244:[C16H18FO2]+;262.1274:[C16H16F2O]+;263.1295:[C16H16F2O]+H+ UHFFFAOYSA TZBDXWBBMOEVPI 72.6666898664892 86.0606_99.9;87.0639_5.8;91.0543_3.0;103.0556_5.7;114.0556_26.0;131.05_11.3;169.0619_10.0;170.069_60.6;170.0975_8.7;171.0739_8.0;215.1192_3.1;216.1013_4.9;261.1244_999.0;262.1274_159.8;263.1295_17.3 15 22 384 384_CNP0074315 0.5980380576279843 0.6722051311391344 InChI=1S/C27H36O10/c28-15-23-24(33)25(34)26(35)27(37-23)36-22(12-6-17-3-9-19(30)10-4-17)14-21(32)13-20(31)11-5-16-1-7-18(29)8-2-16/h1-4,7-10,20,22-31,33-35H,5-6,11-15H2 808.0;708.0;1256.0;808.0;908.0;708.0;808.0;808.0;820.0;1772.0 2 91.0543:[c]1[c]c([c][c][c]1)[C];103.0556:[c]1[c]c([c][c][c]1)[C][C];131.05:[c]1[c]c([c][c][c]1)[C][C][C][O];148.0756:[C]1([C])[C]([C]([C]([C]O1)[O])[O])[O];170.0975:[c]([c][c][C][C][C]([C][C]=O)[O])[c][O];233.1289:[c]1[c]c([c][c]c1[O])[C][C][C][C]C([C][C]([C])[O])=O;234.1331:[c]1[c]c([c][c]c1[O])[C][C][C][C]C([C][C]([C])[O])=O;261.1244:[c]1[c]c([c][c]c1[O])[C][C][C]([C]C([C][C]([C])[O])=O)O[C];262.1274:[c]1[c]c([c][c]c1[O])[C][C][C]([C]C([C][C]([C][C])[O])=O)[O];263.1295:[c]1[c]c([c][c]c1[O])[C][C][C]([C]C([C][C]([C][C])[O])=O)[O] 520.230847352 CNP0213515 C27H36O10 91.0543:[C7H5+H]+H+;103.0556:[C8H7]+;131.05:[C9H8O-H]+;148.0756:[C6H10O4+H]+H+;170.0975:[C9H11O3+2H]+H+;233.1289:[C14H18O3-H]+;234.1331:[C14H18O3]+;261.1244:[C15H19O4-2H]+;262.1274:[C15H20O4-2H]+;263.1295:[C15H20O4-H]+ UHFFFAOYSA BKIMVVDJCDNJOV 72.4249670788734 91.0543_3.0;103.0556_5.7;131.05_11.3;148.0756_4.5;170.0975_8.7;233.1289_41.3;234.1331_8.0;261.1244_999.0;262.1274_159.8;263.1295_17.3 10 22 384 384_CNP0213515 0.5990105537125928 0.6664239434569764 InChI=1S/C27H36O10/c1-9-12(2)22(29)36-21-19(35-24(31)27(8)14(4)37-27)17-13(3)23(30)34-18(17)20-25(6,32)11-10-16(26(20,21)7)33-15(5)28/h9,14,16-21,32H,3,10-11H2,1-2,4-8H3 1056.0;1056.0;1056.0;1044.0;1044.0;1044.0;1144.0;1156.0;1492.0 2 169.0619:[C]([C])=C([C])C(=O)O[C][C]O[C]=O;170.069:[C]([C])=C([C])C(=O)O[C][C]O[C]=O;170.0975:[C]1[C][C]([C]([C])[C]C1([C])[O])O[C]=O;171.0739:[C]([C])=C([C])C(=O)O[C][C]O[C]=O;215.1192:[C]1[C][C](C([C])([C]C1([C])[O])[C][O])OC([C])=O;216.1013:[C]([C][C]OC([C])=O)C([C])([C][C]O[C]=O)[O];261.1244:[C]([C])=C([C])C(=O)O[C]1[C][C]2C(=[C])C(=O)O[C]2[C][C]1[C];262.1274:[C]1[C][C]([C]([C])[C]([C]2[C]C(=[C])C(=O)O2)[C]1[C])OC([C])=O;263.1295:[C]1[C][C]([C]([C])[C]([C]2[C]C(=[C])C(=O)O2)[C]1[C])OC([C])=O 520.230847352 CNP0282934 C27H36O10 169.0619:[C8H9O4]+;170.069:[C8H9O4]+H+;170.0975:[C9H13O3]+H+;171.0739:[C8H9O4+H]+H+;215.1192:[C11H17O4+H]+H+;216.1013:[C10H14O5+H]+H+;261.1244:[C15H17O4]+;262.1274:[C15H18O4]+;263.1295:[C15H18O4]+H+ UHFFFAOYSA KTLYEGCHMYMKHO 71.80208827572065 169.0619_10.0;170.069_60.6;170.0975_8.7;171.0739_8.0;215.1192_3.1;216.1013_4.9;261.1244_999.0;262.1274_159.8;263.1295_17.3 9 22 384 384_CNP0282934 0.6045466316343753 0.6648881221997771 InChI=1S/C27H36O10/c1-4-5-6-14-9-16-17(13-35-27-24(32)23(31)22(30)21(12-28)36-27)25(37-26(16)20(10-14)34-3)15-7-8-18(29)19(11-15)33-2/h7-11,17,21-25,27-32H,4-6,12-13H2,1-3H3 808.0;708.0;1256.0;1784.0;1156.0;1056.0;1256.0;820.0;1268.0;1672.0;908.0 2 91.0543:[C]([C])[C][C][c][c][c];131.05:[C]([C])c1[c][c][c]c([c]1)O[C];148.0756:[C]1([C])[C]([C]([C]([C]O1)[O])[O])[O];187.1233:[C]([C])[C][C]c1[c]c([C][C])[c]c([c]1)O[C];215.1192:[C]([C])[C][C]c1[c]c2[C][C]([c])Oc2c([c]1)O[C];216.1013:[C]([C])[C][C]c1[c]c2[C]([C])[C]Oc2c([c]1)O[C];233.1289:[C]([C])[C][C]c1[c]c2[C]([C][O])[C]Oc2c([c]1)O[C];234.1331:[C]([C])[C][C]c1[c]c2[C]([C][O])[C]Oc2c([c]1)O[C];261.1244:[C]([C])[C][C]c1[c]c2[C]([C]O[C][O])[C]Oc2c([c]1)O[C];262.1274:[C]([C])[C][C]c1[c]c2[C]([C]O[C][O])[C]Oc2c([c]1)O[C];263.1295:[C]([C])[C][C]c1[c]c2[C]([C]O[C][O])[C]Oc2c([c]1)O[C] 520.2308473519998 CNP0285177 C27H36O10 91.0543:[C7H9-2H]+;131.05:[C9H9O-2H]+;148.0756:[C6H10O4+H]+H+;187.1233:[C13H17O-2H]+;215.1192:[C14H16O2-H]+;216.1013:[C14H18O2-2H]+;233.1289:[C14H18O3-H]+;234.1331:[C14H18O3]+;261.1244:[C15H19O4-2H]+;262.1274:[C15H19O4-H]+;263.1295:[C15H19O4]+ UHFFFAOYSA RIMIOYQWCLTPAK 71.63661526928406 91.0543_3.0;131.05_11.3;148.0756_4.5;187.1233_4.3;215.1192_3.1;216.1013_4.9;233.1289_41.3;234.1331_8.0;261.1244_999.0;262.1274_159.8;263.1295_17.3 11 22 384 384_CNP0285177 0.5890210265412531 0.6542988664835973 InChI=1S/C28H32N4O6/c1-2-38-28(35)17-8-10-29(11-9-17)27(34)22-14-18-13-21(32(36)37)6-7-24(18)31-15-19-12-20(26(22)31)16-30-23(19)4-3-5-25(30)33/h3-7,13,17,19-20,22,26H,2,8-12,14-16H2,1H3 1144.0;1244.0;1101.0;1058.0;1201.0;1001.0;696.0;696.0;696.0;1001.0 2 86.0606:[C]([C])N([C])[C]=O;87.0639:[C]([C])N([C])[C]=O;91.0543:[c]1[c][c][c]c([C])[c]1;148.0756:[c]1[c][c]c(n2[C][C][C][C]c12)=O;169.0619:[C]1[C][C]([C][C]N1[C]=O)C(=O)O[C];170.069:[C]1[C][C]([C][C]N1[C]=O)C(=O)O[C];215.1192:[c]1[c][c]c(n2[C][C]3[C][C]([C][N][C]3[C][C])c12)=O;261.1244:[c]1[c]c([c]c([C][C]C(N2[C][C][C][C][C]2)=O)[c]1)N(=O)=O;262.1274:[c]1[c]c([c]c([C][C]C(N2[C][C][C][C][C]2)=O)[c]1)N(=O)=O;263.1295:[c]1[c][c]c(n2[C][C]3[C][C]([C]N(c4[c][c][c][c][c]4)[C]3)c12)=O 520.2321847439999 CNP0133390 C28H32N4O6 86.0606:[C4H6NO+H]+H+;87.0639:[C4H6NO+2H]+H+;91.0543:[C7H5+H]+H+;148.0756:[C9H9NO]+H+;169.0619:[C8H11NO3]+;170.069:[C8H11NO3]+H+;215.1192:[C13H15N2O]+;261.1244:[C14H15N2O3+H]+H+;262.1274:[C14H15N2O3+2H]+H+;263.1295:[C17H15N2O]+ UHFFFAOYSA ZRVGFYAEBIZLMQ 70.49570387020795 86.0606_99.9;87.0639_5.8;91.0543_3.0;148.0756_4.5;169.0619_10.0;170.069_60.6;215.1192_3.1;261.1244_999.0;262.1274_159.8;263.1295_17.3 10 22 384 384_CNP0133390 0.5899240727204168 0.6515839946089007 InChI=1S/C28H32N4O6/c1-14-11-15(2)24-17(12-14)28(27(36)30-24)23-22(18(31-28)6-8-21(29)33)25(34)32(26(23)35)10-9-16-5-7-19(37-3)20(13-16)38-4/h5,7,11-13,18,22-23,31H,6,8-10H2,1-4H3,(H2,29,33)(H,30,36) 653.0;753.0;1101.0;753.0;1061.0;865.0;696.0;1363.0;1463.0;1857.0;1713.0;1044.0;1570.0;1920.0;2020.0;1877.0;1877.0;1877.0 2 86.0606:[C]([C][C])C(=[N])[O];87.0639:[C]([C][C])C(=[N])[O];91.0543:[c]1[c]c([C])[c][c][c]1;103.0556:c1([C])[c]c([C])[c][c][c]1;120.0812:c1([C])[c]c([C])c([c][c]1)[N];131.05:[c]1[c]c([C][C])[c]c([c]1)O[C];148.0756:c1([C])[c]c([C])c([c][c]1)N=[C][O];169.0619:[C]([C][C][C]([C][C]=O)[C]=O)C(=[N])[O];170.069:[C]([C][C][C]([C][C]=O)[C]=O)C(=[N])[O];170.0975:[C]([C][C]1[C][C][C]([C][O])[N]1)C(=[N])[O];171.0739:c1([C])[c]c([C])c2c([c]1)[C]([C])C(=N2)[O];215.1192:[C][C][C][N][C]1c2[c]c([C])[c]c([C])c2N=C1[O];216.1013:c1([C])[c]c([C])c2c([c]1)C([C][C]=O)(C(=N2)[O])[N];233.1289:[C]([C][C][N][C]1c([c])c(c([C])[c])N=C1[O])C(=[N])[O];234.1331:[C]([C][C][N][C]1c([c])c(c([C])[c])N=C1[O])C(=[N])[O];261.1244:[C]([C][C]1[C][C]([C]=O)C2([c]c([c][C])N=C2[O])[N]1)C(=[N])[O];262.1274:[C]([C][C]([C]1[C]C(N([C][C]c([c])[c])C1=O)=O)[N])C(=[N])[O];263.1295:[C]([C][C]([C]1[C]C(N([C][C]c([c])[c])C1=O)=O)[N])C(=[N])[O] 520.2321847439999 CNP0389296 C28H32N4O6 86.0606:[C4H7NO]+H+;87.0639:[C4H7NO+H]+H+;91.0543:[C7H5+H]+H+;103.0556:[C8H8-H]+;120.0812:[C8H8N+H]+H+;131.05:[C9H9O-2H]+;148.0756:[C9H9NO]+H+;169.0619:[C8H9NO3+H]+H+;170.069:[C8H9NO3+2H]+H+;170.0975:[C8H11N2O2+2H]+H+;171.0739:[C11H10NO-H]+;215.1192:[C13H15N2O]+;216.1013:[C12H11N2O2]+H+;233.1289:[C12H14N3O2]+H+;234.1331:[C12H14N3O2+H]+H+;261.1244:[C13H14N3O3]+H+;262.1274:[C13H16N3O3]+;263.1295:[C13H16N3O3]+H+ UHFFFAOYSA BNUMKFBPNOFSJR 70.20319716795315 86.0606_99.9;87.0639_5.8;91.0543_3.0;103.0556_5.7;120.0812_219.8;131.05_11.3;148.0756_4.5;169.0619_10.0;170.069_60.6;170.0975_8.7;171.0739_8.0;215.1192_3.1;216.1013_4.9;233.1289_41.3;234.1331_8.0;261.1244_999.0;262.1274_159.8;263.1295_17.3 18 22 384 384_CNP0389296 0.6019773905628841 0.6352826650901867 InChI=1S/C27H36O10/c1-4-5-6-7-13-10-17(28)19-15-12-14(8-9-16(15)27(2,3)37-18(19)11-13)25(34)36-26-22(31)20(29)21(30)23(35-26)24(32)33/h10-12,15-16,20-23,26,28-31H,4-9H2,1-3H3,(H,32,33) 1256.0;1504.0;1404.0;1404.0;1504.0;1244.0;1144.0;1684.0;1784.0;1584.0;1684.0;1784.0;796.0 2 131.05:[C]([C])[C]c1[c]c([c][c][c]1)[O];169.0619:[C][C]C(=[C])C(=O)O[C][C]([C][O])[O];170.069:[C][C]C(=[C])C(=O)O[C][C]([C][O])[O];171.0739:[C][C]C(=[C])C(=O)O[C][C]([C][O])[O];187.1233:[C]([C])[C][C][C]c1[c]c(c([C][C])[c][c]1)[O];215.1192:[C]([C])[C]c1[c]c(c2[C][C]C([C])([C])Oc2[c]1)[O];216.1013:[C]([C])[C]c1[c]c(c2[C][C]C([C])([C])Oc2[c]1)[O];233.1289:[C]1[C]C(=[C][C]2[C]1C([C])([C])O[c]c2c([c])[O])[C]=O;234.1331:[C]1[C]C(=[C][C]2[C]1C([C])([C])O[c]c2c([c])[O])[C]=O;261.1244:[C]1[C]C(=[C][C]2[C]1C([C])([C])Oc([c])c2c([c])[O])C(=O)[O];262.1274:[C]1[C]C(=[C][C]2[C]1C([C])([C])Oc([c])c2c([c])[O])C(=O)[O];263.1295:[C]1[C]C(=[C][C]2[C]1C([C])([C])Oc([c])c2c([c])[O])C(=O)[O];299.0687:[C]1[C]C(=[C][C][C]1)C(=O)O[C]2[C]([C]([C]([C](C(=O)[O])O2)[O])[O])[O] 520.230847352 CNP0347071 C27H36O10 131.05:[C9H9O-2H]+;169.0619:[C8H10O4-H]+;170.069:[C8H10O4]+;171.0739:[C8H10O4]+H+;187.1233:[C13H16O-H]+;215.1192:[C14H17O2-2H]+;216.1013:[C14H17O2-H]+;233.1289:[C14H15O3+H]+H+;234.1331:[C14H15O3+2H]+H+;261.1244:[C15H16O4]+H+;262.1274:[C15H16O4+H]+H+;263.1295:[C15H16O4+2H]+H+;299.0687:[C13H16O8-H]+ UHFFFAOYSA UWXZAZRSQQLWKH 68.44685345820785 131.05_11.3;169.0619_10.0;170.069_60.6;171.0739_8.0;187.1233_4.3;215.1192_3.1;216.1013_4.9;233.1289_41.3;234.1331_8.0;261.1244_999.0;262.1274_159.8;263.1295_17.3;299.0687_3.7 13 22 384 384_CNP0347071 0.5804221033224756 0.6319900304901818 InChI=1S/C28H32N4O6/c1-17(2)15-21(27(36)37)29-24(33)22-13-8-14-31(22)26(35)23(16-18-9-4-3-5-10-18)32-25(34)19-11-6-7-12-20(19)30-28(32)38/h3-7,9-12,17,21-23H,8,13-16H2,1-2H3,(H,29,33)(H,30,38)(H,36,37) 1058.0;1158.0;348.0;753.0;961.0;1058.0;1158.0;710.0;1015.0;753.0;653.0;653.0;753.0;958.0;1201.0;1118.0;1201.0 2 86.0606:[C]([C])[C]C(=[N])[O];87.0639:[C]([C])[C]C(=[N])[O];91.0543:[c]1[c][c][c]c([c]1)[C];103.0556:[c]1[c][c][c]c([c]1)[C][C];114.0556:[C]([C])[C][C](C(=O)[O])[N];120.0812:[c]1[c][c][c]c([c]1)[C][C][n];121.0841:[c]1[c][c][c]c([c]1)[C][C][n];131.05:[c]1[c][c][c]c([c]1)[C][C][C]=O;148.0756:[c]1[c][c][c]c([c]1)[C][C]([C]=O)[n];169.0619:[C]1[C][C][N][C]1C(=N[C]C(=O)[O])[O];170.069:[C]1[C][C][N][C]1C(=N[C]C(=O)[O])[O];171.0739:[C]1[C][C][N][C]1C(=N[C]C(=O)[O])[O];187.1233:[C]([C])([C])[C][C](C(=O)[O])N=C([C][C])[O];215.1192:[c]1[c][c][c]c([c]1)[C][C](C(N2[C][C][C][C]2)=O)[n];216.1013:[C]([C])([C])[C][C](C(=O)[O])N=C([C][N][C]=O)[O];233.1289:[c]1[c][c][c]c([c]1)[C][C]C(N2[C][C][C][C]2[C][O])=O;261.1244:[c]1[c][c]c2c([c]1)nc(n([C]([C])C([N][C][C])=O)c2=O)[O] 520.232184744 CNP0387916 C28H32N4O6 86.0606:[C4H6NO+H]+H+;87.0639:[C4H6NO+2H]+H+;91.0543:[C7H7]+;103.0556:[C8H8-H]+;114.0556:[C5H8NO2]+;120.0812:[C8H8N+H]+H+;121.0841:[C8H8N+2H]+H+;131.05:[C9H8O-H]+;148.0756:[C9H8NO+H]+H+;169.0619:[C7H10N2O3-H]+;170.069:[C7H10N2O3]+;171.0739:[C7H10N2O3]+H+;187.1233:[C9H15NO3+H]+H+;215.1192:[C13H15N2O]+;216.1013:[C9H13N2O4+2H]+H+;233.1289:[C14H16NO2+2H]+H+;261.1244:[C13H12N3O3+2H]+H+ UHFFFAOYSA DQYHJNRIHHTMIO 68.09209723654082 86.0606_99.9;87.0639_5.8;91.0543_3.0;103.0556_5.7;114.0556_26.0;120.0812_219.8;121.0841_30.0;131.05_11.3;148.0756_4.5;169.0619_10.0;170.069_60.6;171.0739_8.0;187.1233_4.3;215.1192_3.1;216.1013_4.9;233.1289_41.3;261.1244_999.0 17 22 384 384_CNP0387916 0.6191203375045199 0.6319900304901818 InChI=1S/C28H32N4O6/c1-3-17(2)23(27(36)37)30-24(33)21-14-9-15-31(21)26(35)22(16-18-10-5-4-6-11-18)32-25(34)19-12-7-8-13-20(19)29-28(32)38/h4-8,10-13,17,21-23H,3,9,14-16H2,1-2H3,(H,29,38)(H,30,33)(H,36,37) 1058.0;1158.0;348.0;753.0;961.0;1058.0;1158.0;710.0;1015.0;753.0;653.0;653.0;753.0;958.0;1201.0;1118.0;1201.0 2 86.0606:[C]([C])[C]C(=[N])[O];87.0639:[C]([C])[C]C(=[N])[O];91.0543:[c]1[c][c][c]c([c]1)[C];103.0556:[c]1[c][c][c]c([c]1)[C][C];114.0556:[C]([C])([C])[C](C(=O)[O])[N];120.0812:[c]1[c][c][c]c([c]1)[C][C][n];121.0841:[c]1[c][c][c]c([c]1)[C][C][n];131.05:[c]1[c][c][c]c([c]1)[C][C][C]=O;148.0756:[c]1[c][c][c]c([c]1)[C][C]([C]=O)[n];169.0619:[C]1[C][C][N][C]1C(=N[C]C(=O)[O])[O];170.069:[C]1[C][C][N][C]1C(=N[C]C(=O)[O])[O];171.0739:[C]1[C][C][N][C]1C(=N[C]C(=O)[O])[O];187.1233:[C]([C])[C]([C])[C](C(=O)[O])N=C([C][C])[O];215.1192:[c]1[c][c][c]c([c]1)[C][C](C(N2[C][C][C][C]2)=O)[n];216.1013:[C]([C])[C]([C])[C](C(=O)[O])N=C([C][N][C]=O)[O];233.1289:[c]1[c][c][c]c([c]1)[C][C]C(N2[C][C][C][C]2[C][O])=O;261.1244:[c]1[c][c]c2c([c]1)nc(n([C]([C])C([N][C][C])=O)c2=O)[O] 520.232184744 CNP0389227 C28H32N4O6 86.0606:[C4H6NO+H]+H+;87.0639:[C4H6NO+2H]+H+;91.0543:[C7H7]+;103.0556:[C8H8-H]+;114.0556:[C5H8NO2]+;120.0812:[C8H8N+H]+H+;121.0841:[C8H8N+2H]+H+;131.05:[C9H8O-H]+;148.0756:[C9H8NO+H]+H+;169.0619:[C7H10N2O3-H]+;170.069:[C7H10N2O3]+;171.0739:[C7H10N2O3]+H+;187.1233:[C9H15NO3+H]+H+;215.1192:[C13H15N2O]+;216.1013:[C9H13N2O4+2H]+H+;233.1289:[C14H16NO2+2H]+H+;261.1244:[C13H12N3O3+2H]+H+ UHFFFAOYSA MOACEERMVFCHBM 68.09209723654082 86.0606_99.9;87.0639_5.8;91.0543_3.0;103.0556_5.7;114.0556_26.0;120.0812_219.8;121.0841_30.0;131.05_11.3;148.0756_4.5;169.0619_10.0;170.069_60.6;171.0739_8.0;187.1233_4.3;215.1192_3.1;216.1013_4.9;233.1289_41.3;261.1244_999.0 17 22 384 384_CNP0389227 0.6191203375045199 0.6148408520841575 InChI=1S/C27H36O10/c1-34-25-18-12-15(5-3-4-6-16(29)9-7-14-8-10-19(30)17(18)11-14)24(26(25)35-2)37-27-23(33)22(32)21(31)20(13-28)36-27/h8,10-12,16,20-23,27-33H,3-7,9,13H2,1-2H3 1256.0;1156.0;1156.0;820.0;2120.0;2020.0;1920.0;1156.0;1920.0;1920.0;1256.0;1156.0;2020.0;1604.0;1256.0;1056.0 2 91.0543:[c]1[c]c([C])[c][c][c]1;103.0556:[C][C]c1[c][c][c][c][c]1;131.05:[C]([C]c1[c][c]c([c][c]1)[O])[C];148.0756:[C]1([C])[C]([C]([C]([C]O1)[O])[O])[O];169.0619:[C]([C])[c][c][c]-c1[c]c([C])[c][c]c1[O];170.069:[C]([C])[c][c][c]-c1[c]c([C])[c][c]c1[O];171.0739:[C]([C])[c][c][c]-c1[c]c([C])[c][c]c1[O];187.1233:[C]([C][C])[C][C][C][C]c1[c][c]c([c][c]1)[O];215.1192:[C]([C])[c][c]c(-c1[c]c([C])[c][c]c1[O])[c]O[C];216.1013:[C]([C])[C]([C][C]c1[c][c]c(c([c]1)-[c][c][c])[O])[O];233.1289:[C]([C][C]c1[c][c]c(c([c]1)O[C])O[C])[C][C]([C])[O];234.1331:[C]([C][C]c1[c][c]c(c([c]1)O[C])O[C])[C][C]([C])[O];261.1244:[C]([C]c1[c][c]c(c([c]1)-[c]c([c]O[C])O[C])[O])[C]([C])[O];262.1274:[C]([C][C]c1[c][c]c(c(c1O[C])O[C])O[C])[C][C]([C])[O];263.1295:[C]([C][C]c1[c][c]c(c(c1[O])O[C])O[C])[C][C]([C][C])[O];299.0687:[c]1[c][c]c(c(c1O[C]2[C]([C]([C]([C]([C][O])O2)[O])[O])[O])O[C])[O] 520.230847352 CNP0270972 C27H36O10 91.0543:[C7H4+2H]+H+;103.0556:[C8H5+H]+H+;131.05:[C9H8O-H]+;148.0756:[C6H10O4+H]+H+;169.0619:[C12H11O-2H]+;170.069:[C12H11O-H]+;171.0739:[C12H11O]+;187.1233:[C13H16O-H]+;215.1192:[C14H14O2]+H+;216.1013:[C14H15O2]+H+;233.1289:[C14H19O3-2H]+;234.1331:[C14H19O3-H]+;261.1244:[C15H18O4-H]+;262.1274:[C15H20O4-2H]+;263.1295:[C15H21O4-2H]+;299.0687:[C13H15O8]+ UHFFFAOYSA NPSYWDNXSMBWKP 66.2444042869478 91.0543_3.0;103.0556_5.7;131.05_11.3;148.0756_4.5;169.0619_10.0;170.069_60.6;171.0739_8.0;187.1233_4.3;215.1192_3.1;216.1013_4.9;233.1289_41.3;234.1331_8.0;261.1244_999.0;262.1274_159.8;263.1295_17.3;299.0687_3.7 16 22 384 384_CNP0270972 0.5679385761166209 0.6100330759820515 InChI=1S/C27H36O10/c1-23(2,33)15-9-17(30)26(5)19(25(15,4)16(29)10-18(31)34-6)14(28)11-24(3)20(13-7-8-35-12-13)36-22(32)21-27(24,26)37-21/h7-8,12,14-16,19-21,28-29,33H,9-11H2,1-6H3 1256.0;1516.0;1256.0;1044.0;1044.0;1056.0;1144.0;1144.0;796.0 2 169.0619:[C]([C]C1([C])[C]OC([C]2[C]1O2)=O)[O];170.069:[C]([C]C1([C])[C]OC([C]2[C]1O2)=O)[O];170.0975:[C]([C][C]=O)([C]([C])[C]C([C])([C])[O])[O];171.0739:[C]([C]C1([C])[C]OC([C]2[C]1O2)=O)[O];187.1233:[C]([C][C]=O)(C([C])([C])[O])[C]([C])[C]([C])[O];215.1192:[C]([C])(C([C])([C])[O])[C]([C])[C]([C]C(=O)O[C])[O];261.1244:[c]1[c]c([c]o1)[C]2C3([C])[C][C][C][C]([C])C43[C](C(=O)O2)O4;262.1274:[c]1[c]c([c]o1)[C]C2([C])[C][C]([C][C]([C])C32[C]([C]=O)O3)[O];263.1295:[C]1([C]C([C]([C])[C]C1([C])[C][C]C(=O)O[C])=O)C([C])([C])[O] 520.230847352 CNP0077691 C27H36O10 169.0619:[C8H9O4]+;170.069:[C8H9O4]+H+;170.0975:[C9H14O3]+;171.0739:[C8H9O4+H]+H+;187.1233:[C10H17O3+H]+H+;215.1192:[C11H20O4-H]+;261.1244:[C15H14O4+2H]+H+;262.1274:[C15H16O4+H]+H+;263.1295:[C15H21O4-2H]+ UHFFFAOYSA UYRWGQYFMOVHLU 65.72640314445792 169.0619_10.0;170.069_60.6;170.0975_8.7;171.0739_8.0;187.1233_4.3;215.1192_3.1;261.1244_999.0;262.1274_159.8;263.1295_17.3 9 22 384 384_CNP0077691 0.5613145949923943 0.6090409004281584 InChI=1S/C33H32N2O4/c1-19(2)17-21-9-11-22(12-10-21)31(37)29-30(20(3)36)35-27-15-14-24(39-4)18-23(27)13-16-28(35)33(29)25-7-5-6-8-26(25)34-32(33)38/h5-16,18-19,28-30H,17H2,1-4H3,(H,34,38) 696.0;1213.0;753.0;1670.0;1713.0;1244.0;1144.0;1001.0;1001.0;696.0;1449.0;1349.0;1349.0 2 91.0543:[c]1[c]c([c][c][c]1)[C];103.0556:[c]1[c][c][c]c([C]=[C])[c]1;131.05:[c]1[c]c([c]c([C]=[C])[c]1)O[C];148.0756:[c]1[c]c([c]c([C]=[C])c1[N])O[C];169.0619:[c]([c])c1c([c][c])N=C([C]1[C][C]=[C])[O];170.069:[c]1[c]c([c]c2[C]=[C][C]N(c12)[C])O[C];171.0739:[c]1[c]c([c]c2[C]=[C][C]N(c12)[C])O[C];187.1233:[c]1[c]c([c][c]c1C([C][C])=O)[C][C]([C])[C];215.1192:[c]1[c]c([c][c]c1C([C][C]C([C])=O)=O)[C][C][C];216.1013:[c]1[c]c([c]c2[C]=[C][C]N(c12)[C]C([C])=O)O[C];261.1244:[c]1[c][c]c([c][c]1)[C][C]C(c2[c][c]c([c][c]2)[C][C]([C])[C])=O;262.1274:[c]1[c][c]c([c][c]1)[C][C]C(c2[c][c]c([c][c]2)[C][C]([C])[C])=O;263.1295:[c]1[c][c]c([c][c]1)[C][C]C(c2[c][c]c([c][c]2)[C][C]([C])[C])=O 520.236207504 CNP0287750 C33H32N2O4 91.0543:[C7H6]+H+;103.0556:[C8H4+2H]+H+;131.05:[C9H8O-H]+;148.0756:[C9H8NO+H]+H+;169.0619:[C11H8NO-H]+;170.069:[C11H10NO-2H]+;171.0739:[C11H10NO-H]+;187.1233:[C13H15O]+;215.1192:[C14H15O2]+;216.1013:[C13H13NO2]+H+;261.1244:[C19H18O-H]+;262.1274:[C19H18O]+;263.1295:[C19H18O]+H+ UHFFFAOYSA MTWOILHVMYQEOR 65.61950380897473 91.0543_3.0;103.0556_5.7;131.05_11.3;148.0756_4.5;169.0619_10.0;170.069_60.6;171.0739_8.0;187.1233_4.3;215.1192_3.1;216.1013_4.9;261.1244_999.0;262.1274_159.8;263.1295_17.3 13 22 384 384_CNP0287750 0.5714858797961645 0.3008418532471032 InChI=1S/C27H36O10/c1-14-8-10-20(34-16(3)28)26(6)21(35-17(4)29)11-9-19(13-33-7)12-22-27(32,15(2)25(31)37-22)24(23(14)26)36-18(5)30/h9,11-12,15,20-24,32H,1,8,10,13H2,2-7H3 1903.0;1803.0;1520.0;796.0;1044.0;1044.0;796.0;1144.0;1592.0;1256.0 2 169.0619:[C](=[C][C]1[C]([C]C(=O)O1)[O])[C]O[C];170.069:[C](=[C][C]1[C]([C]C(=O)O1)[O])[C]O[C];170.0975:[C](=[C]C(=[C])[C]O[C])[C]OC([C])=O;171.0739:[C](=[C][C]1[C]([C]C(=O)O1)[O])[C]O[C];215.1192:[C]([C])[C]([C]([C])[C][C]OC([C])=O)OC([C])=O;216.1013:[C]1([C])C(=O)O[C]([C]=[C][C]O[C])C1([C][O])[O];233.1289:[C]1[C]C(=[C])[C]C([C])([C]1O[C][C])[C]([C])OC([C])=O;234.1331:[C]1[C]C(=[C])[C]C([C])([C]1O[C][C])[C]([C])OC([C])=O;262.1274:[C]1[C]C(=[C])[C]([C]OC([C])=O)C([C])([C]1)[C]([C])OC([C])=O;263.1295:[C]1[C]C(=[C])[C]C([C])([C]1OC([C])=O)[C]([C]=[C])OC([C])=O 520.230847352 CNP0198927 C27H36O10 169.0619:[C8H9O4]+;170.069:[C8H9O4]+H+;170.0975:[C9H12O3+H]+H+;171.0739:[C8H9O4+H]+H+;215.1192:[C11H16O4+2H]+H+;216.1013:[C10H13O5+2H]+H+;233.1289:[C14H19O3-2H]+;234.1331:[C14H19O3-H]+;262.1274:[C15H20O4-2H]+;263.1295:[C15H20O4-H]+ UHFFFAOYSA SEARCHZPQLDLDW 32.413411186620195 169.0619_10.0;170.069_60.6;170.0975_8.7;171.0739_8.0;215.1192_3.1;216.1013_4.9;233.1289_41.3;234.1331_8.0;262.1274_159.8;263.1295_17.3 10 22 384 384_CNP0198927 0.4508828146762855 0.2575965648366607 InChI=1S/C28H32N4O6/c1-17(2)23(26(35)31-14-12-19(13-15-31)27(36)37)30-24(33)22(16-18-8-4-3-5-9-18)32-25(34)20-10-6-7-11-21(20)29-28(32)38/h3-11,17,19,22-23H,12-16H2,1-2H3,(H,29,38)(H,30,33)(H,36,37) 1144.0;1244.0;348.0;753.0;958.0;1058.0;1158.0;1118.0;610.0;653.0;653.0;1001.0;1158.0;1158.0;1772.0;710.0 2 86.0606:[C]([C])N([C])[C]=O;87.0639:[C]([C])N([C])[C]=O;91.0543:[c]1[c][c][c]c([c]1)[C];103.0556:[c]1[c][c][c]c([c]1)[C][C];114.0556:[C]([C][C]([C])C(=O)[O])[N];120.0812:[c]1[c][c][c]c([c]1)[C][C][n];121.0841:[c]1[c][c][c]c([c]1)[C][C][n];131.05:[c]1[c][c][c]c([c]1)[C][C][C][O];148.0756:[c]1[c][c][c]c([c]1)[C][C]C(=[N])[O];169.0619:[C]1[C][C]([C][C]N1C([C])=O)C(=O)[O];170.069:[C]1[C][C]([C][C]N1C([C])=O)C(=O)[O];170.0975:[C]([C])[N]C([C]([C]([C])[C])N=[C][O])=O;187.1233:[C]([C][C]C(=O)[O])[N]C([C][C]([C])[C])=O;215.1192:[c]1[c][c][c]c([c]1)[C][C](C(=N[C][C]([C])[C])[O])[n];216.1013:[c]1[c][c]c2c([c]1)nc(n([C][C][c][c])c2=O)[O];233.1289:[c]1[c][c][c]c([c]1)[C][C]C(=N[C]([C]([C])[C])[C]=O)[O] 520.232184744 CNP0102961 C28H32N4O6 86.0606:[C4H6NO+H]+H+;87.0639:[C4H6NO+2H]+H+;91.0543:[C7H7]+;103.0556:[C8H8-H]+;114.0556:[C5H8NO2]+;120.0812:[C8H8N+H]+H+;121.0841:[C8H8N+2H]+H+;131.05:[C9H9O-2H]+;148.0756:[C9H9NO]+H+;169.0619:[C8H11NO3]+;170.069:[C8H11NO3]+H+;170.0975:[C8H13N2O2]+H+;187.1233:[C9H14NO3+2H]+H+;215.1192:[C13H17N2O-2H]+;216.1013:[C12H9N2O2+2H]+H+;233.1289:[C14H17NO2+H]+H+ UHFFFAOYSA BLVNOPANDZMQEB 27.75406176431653 86.0606_99.9;87.0639_5.8;91.0543_3.0;103.0556_5.7;114.0556_26.0;120.0812_219.8;121.0841_30.0;131.05_11.3;148.0756_4.5;169.0619_10.0;170.069_60.6;170.0975_8.7;187.1233_4.3;215.1192_3.1;216.1013_4.9;233.1289_41.3 16 22 384 384_CNP0102961 0.44721408234283166 0.2193225793779128 InChI=1S/C28H32N4O6/c1-17(2)15-21(26(35)31-14-8-13-22(31)27(36)37)29-24(33)23(16-18-9-4-3-5-10-18)32-25(34)19-11-6-7-12-20(19)30-28(32)38/h3-7,9-12,17,21-23H,8,13-16H2,1-2H3,(H,29,33)(H,30,38)(H,36,37) 1101.0;1201.0;348.0;753.0;305.0;1058.0;1158.0;1118.0;610.0;653.0;653.0;1001.0;1061.0;1158.0;853.0;1201.0 2 86.0606:[C][C][C][N][C]=O;87.0639:[C][C][C][N][C]=O;91.0543:[c]1[c][c][c]c([c]1)[C];103.0556:[c]1[c][c][c]c([c]1)[C][C];114.0556:[C]1[C][C][N][C]1C(=O)[O];120.0812:[c]1[c][c][c]c([c]1)[C][C][n];121.0841:[c]1[c][c][c]c([c]1)[C][C][n];131.05:[c]1[c][c][c]c([c]1)[C][C][C][O];148.0756:[c]1[c][c][c]c([c]1)[C][C]C(=[N])[O];169.0619:[C]1[C][C]N([C]1C(=O)[O])C([C][C])=O;170.069:[C]1[C][C]N([C]1C(=O)[O])C([C][C])=O;170.0975:[C]([C])([C])[C][C](C([N][C])=O)N=[C][O];171.0739:[C]1[C][C]N([C]1C(=O)[O])C([C][N])=O;187.1233:[C]([C])([C])[C][C]C([N][C]([C])C(=O)[O])=O;215.1192:[c]1[c][c][c]c([c]1)[C][C]C(=N[C][C][C]([C])[C])[O];216.1013:[C]([C])([C])[C][C](C([N][C]C(=O)[O])=O)N=[C][O] 520.232184744 CNP0187146 C28H32N4O6 86.0606:[C4H6NO+H]+H+;87.0639:[C4H6NO+2H]+H+;91.0543:[C7H7]+;103.0556:[C8H8-H]+;114.0556:[C5H8NO2]+;120.0812:[C8H8N+H]+H+;121.0841:[C8H8N+2H]+H+;131.05:[C9H9O-2H]+;148.0756:[C9H9NO]+H+;169.0619:[C8H11NO3]+;170.069:[C8H11NO3]+H+;170.0975:[C8H13N2O2]+H+;171.0739:[C7H9N2O3+H]+H+;187.1233:[C9H14NO3+2H]+H+;215.1192:[C14H19NO-2H]+;216.1013:[C9H13N2O4+2H]+H+ UHFFFAOYSA QPHKNVHDBDNKLQ 23.63033225316327 86.0606_99.9;87.0639_5.8;91.0543_3.0;103.0556_5.7;114.0556_26.0;120.0812_219.8;121.0841_30.0;131.05_11.3;148.0756_4.5;169.0619_10.0;170.069_60.6;170.0975_8.7;171.0739_8.0;187.1233_4.3;215.1192_3.1;216.1013_4.9 16 22 384 384_CNP0187146 0.43400700344850246 0.2095873128515568 InChI=1S/C28H32N4O6/c1-3-17(2)23(26(35)31-15-9-14-21(31)27(36)37)30-24(33)22(16-18-10-5-4-6-11-18)32-25(34)19-12-7-8-13-20(19)29-28(32)38/h4-8,10-13,17,21-23H,3,9,14-16H2,1-2H3,(H,29,38)(H,30,33)(H,36,37) 1101.0;1201.0;348.0;753.0;305.0;1058.0;1158.0;1118.0;610.0;961.0;958.0;1001.0;1061.0;1158.0;853.0;1201.0 2 86.0606:[C][C][C][N][C]=O;87.0639:[C][C][C][N][C]=O;91.0543:[c]1[c][c][c]c([c]1)[C];103.0556:[c]1[c][c][c]c([c]1)[C][C];114.0556:[C]1[C][C][N][C]1C(=O)[O];120.0812:[c]1[c][c][c]c([c]1)[C][C][n];121.0841:[c]1[c][c][c]c([c]1)[C][C][n];131.05:[c]1[c][c][c]c([c]1)[C][C][C][O];148.0756:[c]1[c][c][c]c([c]1)[C][C]C(=[N])[O];169.0619:[C]1[C][C]N([C]1C(=O)[O])C([C][N])=O;170.069:[C]([C])[C]([C])[C]C([N][C]C(=O)[O])=O;170.0975:[C]([C])[C]([C])[C](C([N][C])=O)N=[C][O];171.0739:[C]1[C][C]N([C]1C(=O)[O])C([C][N])=O;187.1233:[C]([C])[C]([C])[C]C([N][C]([C])C(=O)[O])=O;215.1192:[C]([C])[C]([C])[C]N=C([C][C]c1[c][c][c][c][c]1)[O];216.1013:[C]([C])[C]([C])[C](C([N][C]C(=O)[O])=O)N=[C][O] 520.232184744 CNP0254977 C28H32N4O6 86.0606:[C4H6NO+H]+H+;87.0639:[C4H6NO+2H]+H+;91.0543:[C7H7]+;103.0556:[C8H8-H]+;114.0556:[C5H8NO2]+;120.0812:[C8H8N+H]+H+;121.0841:[C8H8N+2H]+H+;131.05:[C9H9O-2H]+;148.0756:[C9H9NO]+H+;169.0619:[C7H9N2O3]+;170.069:[C8H12NO3]+;170.0975:[C8H13N2O2]+H+;171.0739:[C7H9N2O3+H]+H+;187.1233:[C9H14NO3+2H]+H+;215.1192:[C14H19NO-2H]+;216.1013:[C9H13N2O4+2H]+H+ UHFFFAOYSA CYHMHJHPJPGOEW 22.58143166461741 86.0606_99.9;87.0639_5.8;91.0543_3.0;103.0556_5.7;114.0556_26.0;120.0812_219.8;121.0841_30.0;131.05_11.3;148.0756_4.5;169.0619_10.0;170.069_60.6;170.0975_8.7;171.0739_8.0;187.1233_4.3;215.1192_3.1;216.1013_4.9 16 22 384 384_CNP0254977 0.4299839392943781 0.1442736138610025 InChI=1S/C27H36O10/c1-11-16-15-10-26(2,3)5-6-27(11,4)17(15)18(30)22(16)36-24(34)23-20(32)19(31)21(33)25(37-23)35-14-8-12(28)7-13(29)9-14/h7-9,11,15-17,19-23,25,28-29,31-33H,5-6,10H2,1-4H3 1244.0;1144.0;1256.0;708.0;808.0;2032.0 2 169.0619:c1([c]c([c]c([c]1)O[C][C][O])[O])[O];170.069:c1([c]c([c]c([c]1)O[C][C][O])[O])[O];171.0739:c([c])([c]c([c])O[C][C]([C][O])[O])[O];233.1289:[C]1([C])[C]2[C]([C][C]([C])[C])[C](C([C]2O[C]=O)=O)[C]1[C];234.1331:[C]1([C])[C]2[C]([C][C]([C])[C])[C](C([C]2O[C]=O)=O)[C]1[C];299.0687:[c]1[c]c([c]c([c]1)O[C]2[C]([C]([C]([C](C(=O)O[C])O2)[O])[O])[O])[O] 520.2308473519998 CNP0234174 C27H36O10 169.0619:[C8H8O4]+H+;170.069:[C8H8O4+H]+H+;171.0739:[C8H9O4+H]+H+;233.1289:[C14H19O3-2H]+;234.1331:[C14H19O3-H]+;299.0687:[C13H12O8+2H]+H+ UHFFFAOYSA VNOKNARUVZBJAJ 15.544379610024786 169.0619_10.0;170.069_60.6;171.0739_8.0;233.1289_41.3;234.1331_8.0;299.0687_3.7 6 22 384 384_CNP0234174 0.3731775087356609 0.1068232662127143 InChI=1S/C30H36N2O4S/c1-29-14-13-25(34)30(2,18-33)24(29)16-23-27(32-28(37-23)19-9-5-4-6-10-19)21(29)15-26(35)31-17-20-11-7-8-12-22(20)36-3/h4-12,21,24-25,33-34H,13-18H2,1-3H3,(H,31,35) 1144.0;1492.0;1244.0;765.0;1672.0;1981.0;808.0;1256.0;2145.0;1882.0 2 86.0606:[C][C]C(=N[C])[O];87.0639:[C][C]C(=N[C])[O];91.0543:[c]1[c][c]c([C])[c][c]1;114.0556:[c]([C]N=[C][O])[c]O[C];131.05:[c]([C][C][C]([C])[C][O])s;148.0756:[c]1[c][c]c([C]N=C([C])[O])[c][c]1;171.0739:[c]1[c][c]c([C]N=[C][C][C])c([c]1)O[C];215.1192:[C]1[C][C](C([C])([C][O])[C]([C][c]s)[C]1[C])[O];216.1013:[c]1[c][c]c([C]N=C([C][C][c][c])[O])c([c]1)O[C];233.1289:[c]1[c][c]c([C]N=C([C][C][C]([C])[C])[O])c([c]1)O[C] 520.239578632 CNP0193438 C30H36N2O4S 86.0606:[C4H6NO+H]+H+;87.0639:[C4H6NO+2H]+H+;91.0543:[C7H5+H]+H+;114.0556:[C5H6NO2+H]+H+;131.05:[C6H9OS+H]+H+;148.0756:[C9H8NO+H]+H+;171.0739:[C11H11NO-2H]+;215.1192:[C11H18O2S]+H+;216.1013:[C13H13NO2]+H+;233.1289:[C14H17NO2+H]+H+ UHFFFAOYSA RLJZBCNAZHYPRU 11.509390780166797 86.0606_99.9;87.0639_5.8;91.0543_3.0;114.0556_26.0;131.05_11.3;148.0756_4.5;171.0739_8.0;215.1192_3.1;216.1013_4.9;233.1289_41.3 10 22 384 384_CNP0193438 0.35733500717668476 0.1058367785726406 InChI=1S/C27H39NO7S/c1-13(2)8-18-23-16(5)15(4)10-17-9-14(3)6-7-19(29)24(32)21(36-12-20(30)25(33)34)11-22(31)27(17,23)26(35)28-18/h9-10,13,16-21,23,29-30H,6-8,11-12H2,1-5H3,(H,28,35)(H,33,34)/p-1 1044.0;1592.0;1492.0;1332.0;1492.0;1144.0;1244.0 2 91.0543:[C]([C])=[C][C][C]=[C][C];170.0975:[C]([C][C][C])[C](C([C][C][C]=O)=O)[O];187.1233:C([C])([C])=[C][C]1[C]=C([C])[C]([C])[C][C]1[C]=O;215.1192:[C]([C])=[C][C]1[C]=C([C])[C]([C])[C]2[C]([C])N=C([C]12)[O];216.1013:C1([C])=[C][C]C2(C([C])=O)[C]([C]1[C])[C]([C])N=C2[O];233.1289:[C]([C])[C][C]1[C]2[C]([C])C([C])=[C][C]C2([C]=O)C(=N1)[O];299.0687:[C]([C])([C])[C][C]N=C([C]C([C][C]S[C][C](C(=O)[O-])[O])=O)[O] 520.23744713591 CNP0036673 C27H38NO7S- 91.0543:[C7H9-2H]+;170.0975:[C9H12O3+H]+H+;187.1233:[C13H16O-H]+;215.1192:[C14H18NO-H]+;216.1013:[C13H16NO2-2H]+;233.1289:[C14H18NO2]+H+;299.0687:[C13H18NO5S-H]+ UHFFFAOYSA QURTXPHJTWXKBS 11.40310427394067 91.0543_3.0;170.0975_8.7;187.1233_4.3;215.1192_3.1;216.1013_4.9;233.1289_41.3;299.0687_3.7 7 22 384 384_CNP0036673 0.3534837721446258 0.1051471572559715 InChI=1S/C27H36O10/c1-14-10-11-22(31)20(3)13-23(32)21(4)24(33,15(2)12-28)19(36-18(30)16-8-6-5-7-9-16)25(20,34)27(21,35)26(22,37-23)17(14)29/h5-9,14-15,17,19,28-29,31-35H,10-13H2,1-4H3 1203.0;1256.0;1244.0;2020.0;1920.0;1404.0;1492.0;1756.0 2 91.0543:[c]1[c][c][c]c([c]1)[C];120.0812:[C]([C])([C][O])[C]([C][O])[O];148.0756:[C]([C])([C][O])[C]([C]O[C]=O)[O];169.0619:[C]([C])([C][O])[C]([C]OC([c][c])=O)[O];170.069:[C]([C])([C][O])[C]([C]OC([c][c])=O)[O];170.0975:[C]1[C][C]([C])[C]([C](C1([C][C])[O])[O])[O];171.0739:[C]1[C][C]([C])[C]([C]([C]1[O])O[C][O])[O];215.1192:[C]1[C][C]([C])[C]([C]2C1([C]([C])[C][C]([O])O2)[O])[O] 520.230847352 CNP0141131 C27H36O10 91.0543:[C7H5+H]+H+;120.0812:[C5H9O3+2H]+H+;148.0756:[C6H9O4+2H]+H+;169.0619:[C8H10O4-H]+;170.069:[C8H10O4]+;170.0975:[C9H14O3]+;171.0739:[C8H12O4-H]+;215.1192:[C11H17O4+H]+H+ UHFFFAOYSA XISJCAXTBNIGRL 11.328802845934597 91.0543_3.0;120.0812_219.8;148.0756_4.5;169.0619_10.0;170.069_60.6;170.0975_8.7;171.0739_8.0;215.1192_3.1 8 22 384 384_CNP0141131 0.35955949854730807 0.0774124400785991 InChI=1S/C27H36O10/c1-13(28)35-19-8-10-25(4,5)27(32)23(37-15(3)30)22(36-14(2)29)21-17(26(19,27)6)12-18-16(9-11-34-18)20(21)24(31)33-7/h9,11,17,19-23,32H,8,10,12H2,1-7H3 1492.0;1392.0;1392.0;1392.0;1592.0;1656.0 2 169.0619:C([C])(=O)O[C][C]([C])[C]C(=O)O[C];170.069:C([C])(=O)O[C][C]([C])[C]C(=O)O[C];170.0975:C([C])(=O)O[C][C]([C])[C]([C]([C])[C])[O];171.0739:C([C])(=O)O[C][C]([C])[C]C(=O)O[C];187.1233:C([C])(=O)O[C][C]([C])[C](C([C])([C])[C])[O];216.1013:C([C])(=O)O[C][C]([C]([C]([C])[C])[O])OC([C])=O 520.230847352 CNP0262167 C27H36O10 169.0619:[C8H10O4-H]+;170.069:[C8H10O4]+;170.0975:[C9H14O3]+;171.0739:[C8H10O4]+H+;187.1233:[C10H16O3+2H]+H+;216.1013:[C10H15O5]+H+ UHFFFAOYSA LGYIHMCGHGMMHL 8.340598969672754 169.0619_10.0;170.069_60.6;170.0975_8.7;171.0739_8.0;187.1233_4.3;216.1013_4.9 6 22 384 384_CNP0262167 0.34370155965629384 1.0 InChI=1S/C14H16N2O3/c17-11-6-7-16-12(11)13(18)15-10(14(16)19)8-9-4-2-1-3-5-9/h1-5,10-12,17H,6-8H2,(H,15,18) 1549.0;1113.0;1213.0;1044.0;348.0;348.0;448.0;753.0;1306.0;653.0;753.0;348.0;348.0;448.0;2077.0;2385.0;1056.0;1406.0;1156.0;1306.0;753.0;653.0;653.0;796.0;696.0;696.0;796.0;961.0;1061.0;1001.0;710.0;610.0;610.0;710.0;710.0;1156.0;1001.0;1001.0;708.0;808.0;908.0;348.0;348.0;1291.0;448.0;1201.0;1349.0;1549.0;1549.0;1113.0;753.0;653.0;753.0;360.0 2 58.0657:[C]([C])[N][C];68.0498:[C]1[C][C][C][N]1;69.0567:[C]1[C][C][C][N]1;71.0363:[C]([C])N=[C][O];77.0395:[c]1[c][c][c][c][c]1;78.0419:[c]1[c][c][c][c][c]1;79.0539:[c]1[c][c][c][c][c]1;84.0446:[C]1[C][C]([C][N]1)[O];85.0402:C([C][N][C])(=[N])[O];86.0605:[C]1[C][C]([C][N]1)[O];87.0639:[C]1[C][C]([C][N]1)[O];91.0551:[c]1[c][c][c]c([c]1)[C];92.0581:[c]1[c][c][c]c([c]1)[C];93.0706:[c]1[c][c][c]c([c]1)[C];94.0733:[c]([c])c([c][c])[C][C];95.0621:[c]([c])c([c])[C][C][N];96.0461:[C]1[C][C][C]N1[C]=O;97.0404:[C]([C])[N][C]C(=[N])[O];97.0527:[C]1[C][C][C]N1[C]=O;98.0479:[C]([C])[N][C]C(=[N])[O];103.0547:[c]1[c][c][c]c([c]1)[C][C];104.0582:[c]1[c][c][c]c([c]1)[C][C];105.0707:[c]1[c][c][c]c([c]1)[C][C];112.0402:[C]1[C][C]([C]N1[C]=O)[O];113.0357:[C]1[C][C]([C]N1[C]=O)[O];114.0556:[C]1[C][C]([C]N1[C]=O)[O];115.0587:[C]1[C][C]([C]N1[C]=O)[O];119.073:[c]1[c][c][c]c([c]1)[C][C][N];120.0813:[c]1[c][c][c]c([c]1)[C][C][N];126.0428:[C]1([C])C([N][C]C(=N1)[O])=O;127.0487:[C]1[C][C]([C](C(=[N])[O])[N]1)[O];128.0646:[C]1[C][C]([C](C(=[N])[O])[N]1)[O];129.0662:[C]1[C][C]([C](C(=[N])[O])[N]1)[O];130.0643:[C]1[C][C]([C](C(=[N])[O])[N]1)[O];131.0498:[c]1[c][c][c]c([c]1)[C][C][C]=O;131.0804:[c]1[c][c][c]c([c]1)[C][C]N=[C];141.0662:[C]1[C][C]([C](C(=N[C])[O])[N]1)[O];142.0728:[C]1[C][C]([C](C(=N[C])[O])[N]1)[O];151.0515:[C]1[C][C][C]2C(=N[C]C(N12)=O)[O];153.0668:[C]1[C][C][C]2C(=N[C]C(N12)=O)[O];168.0799:[C]1[C][C][C]2C(=N[C]([C])C(N12)=O)[O];169.0615:[C]1[C][C]([C]2C(=N[C]C(N12)=O)[O])[O];170.0694:[C]1[C][C]([C]2C(=N[C]C(N12)=O)[O])[O];170.0973:[C]1[C][C]([C]2C(=N[C]([C])[C]N12)[O])[O];171.072:[C]1[C][C]([C]2C(=N[C]C(N12)=O)[O])[O];172.073:[C]1([C])C([N][C]([C]([C])[O])C(=N1)[O])=O;188.1075:[c]1[c][c][c]c([c]1)[C][C]C(N([C][C])[C])=O;205.1352:[c]1[c][c][c]c([c]1)[C][C]N=C([C][N][C][C])[O];206.1189:[c]1[c][c][c]c([c]1)[C][C]C(N([C])[C][C][O])=O;215.1197:[c]1[c][c][c]c([c]1)[C][C]N=C([C]2[C][C][C][N]2)[O];216.1032:[c]1[c][c][c]c([c]1)[C][C]C(N2[C][C][C]([C]2)[O])=O;233.1292:[c]1[c][c][c]c([c]1)[C][C]N=C([C]2[C]([C][C][N]2)[O])[O];234.132:[c]1[c][c][c]c([c]1)[C][C]N=C([C]2[C]([C][C][N]2)[O])[O];243.1145:[c]1[c][c][c]c([c]1)[C][C]2C(N3[C][C][C][C]3C(=N2)[O])=O 260.116092372 CNP0209345 C14H16N2O3 58.0657:[C3H5N+2H]+H+;68.0498:[C4H4N+H]+H+;69.0567:[C4H4N+2H]+H+;71.0363:[C3H4NO]+H+;77.0395:[C6H5]+;78.0419:[C6H5]+H+;79.0539:[C6H5+H]+H+;84.0446:[C4H7NO-H]+;85.0402:[C3H4N2O]+H+;86.0605:[C4H7NO]+H+;87.0639:[C4H7NO+H]+H+;91.0551:[C7H7]+;92.0581:[C7H7]+H+;93.0706:[C7H7+H]+H+;94.0733:[C7H7+2H]+H+;95.0621:[C6H6N+2H]+H+;96.0461:[C5H5NO]+H+;97.0404:[C4H6N2O-H]+;97.0527:[C5H5NO+H]+H+;98.0479:[C4H6N2O]+;103.0547:[C8H8-H]+;104.0582:[C8H8]+;105.0707:[C8H8]+H+;112.0402:[C5H7NO2-H]+;113.0357:[C5H7NO2]+;114.0556:[C5H7NO2]+H+;115.0587:[C5H7NO2+H]+H+;119.073:[C8H8N]+H+;120.0813:[C8H8N+H]+H+;126.0428:[C5H5N2O2]+H+;127.0487:[C5H8N2O2-H]+;128.0646:[C5H8N2O2]+;129.0662:[C5H8N2O2]+H+;130.0643:[C5H8N2O2+H]+H+;131.0498:[C9H8O-H]+;131.0804:[C9H7N+H]+H+;141.0662:[C6H9N2O2]+;142.0728:[C6H9N2O2]+H+;151.0515:[C7H7N2O2]+;153.0668:[C7H7N2O2+H]+H+;168.0799:[C8H9N2O2+2H]+H+;169.0615:[C7H9N2O3]+;170.0694:[C7H9N2O3]+H+;170.0973:[C8H11N2O2+2H]+H+;171.072:[C7H9N2O3+H]+H+;172.073:[C7H9N2O3+2H]+H+;188.1075:[C12H13NO]+H+;205.1352:[C12H14N2O+2H]+H+;206.1189:[C12H13NO2+2H]+H+;215.1197:[C13H13N2O+H]+H+;216.1032:[C13H15NO2-H]+;233.1292:[C13H16N2O2]+H+;234.132:[C13H16N2O2+H]+H+;243.1145:[C14H14N2O2]+H+ UHFFFAOYSA MZGYUVNMCYKVFH 347.6294378261036 58.0657_4.6;68.0498_29.3;69.0567_5.3;71.0363_4.1;77.0395_4.4;78.0419_3.2;79.0539_3.1;84.0446_20.0;85.0402_4.7;86.0605_543.2;87.0639_15.6;91.0551_36.2;92.0581_2.5;93.0706_21.9;94.0733_2.7;95.0621_4.1;96.0461_3.9;97.0404_6.9;97.0527_2.6;98.0479_21.9;103.0547_156.1;104.0582_10.0;105.0707_12.5;112.0402_8.7;113.0357_6.1;114.0556_118.6;115.0587_8.1;119.073_6.2;120.0813_999.0;126.0428_40.0;127.0487_3.6;128.0646_5.1;129.0662_6.9;130.0643_2.8;131.0498_31.8;131.0804_2.7;141.0662_9.4;142.0728_3.2;151.0515_8.1;153.0668_10.0;168.0799_5.7;169.0615_41.8;170.0694_231.0;170.0973_33.1;171.072_20.6;172.073_3.9;188.1075_9.4;205.1352_2.9;206.1189_2.5;215.1197_16.2;216.1032_9.4;233.1292_131.1;234.132_21.2;243.1145_3.4 54 67 385 385_CNP0209345 0.9870322234135557 1.0 InChI=1S/C14H16N2O3/c17-10-7-12-13(18)15-11(14(19)16(12)8-10)6-9-4-2-1-3-5-9/h1-5,10-12,17H,6-8H2,(H,15,18) 1549.0;1113.0;1213.0;1044.0;348.0;348.0;448.0;753.0;1306.0;653.0;753.0;348.0;348.0;448.0;2077.0;2385.0;1056.0;1406.0;1156.0;1306.0;753.0;653.0;653.0;796.0;696.0;696.0;796.0;961.0;1061.0;1001.0;710.0;610.0;610.0;710.0;710.0;1156.0;1001.0;1001.0;708.0;808.0;908.0;348.0;348.0;1291.0;448.0;1201.0;1349.0;1549.0;1549.0;1113.0;753.0;653.0;753.0;360.0 2 58.0657:[C]([C])[N][C];68.0498:[C]1[C][C][N][C]1;69.0567:[C]1[C][C][N][C]1;71.0363:[C]([C])N=[C][O];77.0395:[c]1[c][c][c][c][c]1;78.0419:[c]1[c][c][c][c][c]1;79.0539:[c]1[c][c][c][c][c]1;84.0446:[C]1([C][C][N][C]1)[O];85.0402:C([C][N][C])(=[N])[O];86.0605:[C]1([C][C][N][C]1)[O];87.0639:[C]1([C][C][N][C]1)[O];91.0551:[c]1[c][c][c]c([c]1)[C];92.0581:[c]1[c][c][c]c([c]1)[C];93.0706:[c]1[c][c][c]c([c]1)[C];94.0733:[c]([c])c([c][c])[C][C];95.0621:[c]([c])c([c])[C][C][N];96.0461:[C]1[C][C]N([C]1)[C]=O;97.0404:[C]([C])(C(=[N])[O])[N][C];97.0527:[C]1[C][C]N([C]1)[C]=O;98.0479:[C]([C])(C(=[N])[O])[N][C];103.0547:[c]1[c][c][c]c([c]1)[C][C];104.0582:[c]1[c][c][c]c([c]1)[C][C];105.0707:[c]1[c][c][c]c([c]1)[C][C];112.0402:[C]1([C][C]N([C]1)[C]=O)[O];113.0357:[C]1([C][C]N([C]1)[C]=O)[O];114.0556:[C]1([C][C]N([C]1)[C]=O)[O];115.0587:[C]1([C][C]N([C]1)[C]=O)[O];119.073:[c]1[c][c][c]c([c]1)[C][C][N];120.0813:[c]1[c][c][c]c([c]1)[C][C][N];126.0428:[C]1([C])C([N][C]C(=N1)[O])=O;127.0487:[C]1([C][C](C(=[N])[O])[N][C]1)[O];128.0646:[C]1([C][C](C(=[N])[O])[N][C]1)[O];129.0662:[C]1([C][C](C(=[N])[O])[N][C]1)[O];130.0643:[C]1([C][C](C(=[N])[O])[N][C]1)[O];131.0498:[c]1[c][c][c]c([c]1)[C][C][C]=O;131.0804:[c]1[c][c][c]c([c]1)[C][C]N=[C];141.0662:[C]1([C][C](C(=N[C])[O])[N][C]1)[O];142.0728:[C]1([C][C](C(=N[C])[O])[N][C]1)[O];151.0515:[C]1[C][C]2C(=N[C]C(N2[C]1)=O)[O];153.0668:[C]1[C][C]2C(=N[C]C(N2[C]1)=O)[O];168.0799:[C]1[C][C]2C(=N[C]([C])C(N2[C]1)=O)[O];169.0615:[C]1([C][C]2C(=N[C]C(N2[C]1)=O)[O])[O];170.0694:[C]1([C][C]2C(=N[C]C(N2[C]1)=O)[O])[O];170.0973:[C]1([C][C]2C(=N[C]([C])[C]N2[C]1)[O])[O];171.072:[C]1([C][C]2C(=N[C]C(N2[C]1)=O)[O])[O];172.073:[C]([C][C]1C(=N[C]([C])C([N]1)=O)[O])[O];188.1075:[c]1[c][c][c]c([c]1)[C][C]C(N([C])[C][C])=O;205.1352:[c]1[c][c][c]c([c]1)[C][C]N=C([C]([C])[N][C])[O];206.1189:[c]1[c][c][c]c([c]1)[C][C]C(N([C][C][O])[C])=O;215.1197:[c]1[c][c][c]c([c]1)[C][C]N=C([C]2[C][C][C][N]2)[O];216.1032:[c]1[c][c][c]c([c]1)[C][C]C(N2[C][C]([C][C]2)[O])=O;233.1292:[c]1[c][c][c]c([c]1)[C][C]N=C([C]2[C][C]([C][N]2)[O])[O];234.132:[c]1[c][c][c]c([c]1)[C][C]N=C([C]2[C][C]([C][N]2)[O])[O];243.1145:[c]1[c][c][c]c([c]1)[C][C]2C(N3[C][C][C][C]3C(=N2)[O])=O 260.116092372 CNP0228223 C14H16N2O3 58.0657:[C3H5N+2H]+H+;68.0498:[C4H4N+H]+H+;69.0567:[C4H4N+2H]+H+;71.0363:[C3H4NO]+H+;77.0395:[C6H5]+;78.0419:[C6H5]+H+;79.0539:[C6H5+H]+H+;84.0446:[C4H7NO-H]+;85.0402:[C3H4N2O]+H+;86.0605:[C4H7NO]+H+;87.0639:[C4H7NO+H]+H+;91.0551:[C7H7]+;92.0581:[C7H7]+H+;93.0706:[C7H7+H]+H+;94.0733:[C7H7+2H]+H+;95.0621:[C6H6N+2H]+H+;96.0461:[C5H5NO]+H+;97.0404:[C4H6N2O-H]+;97.0527:[C5H5NO+H]+H+;98.0479:[C4H6N2O]+;103.0547:[C8H8-H]+;104.0582:[C8H8]+;105.0707:[C8H8]+H+;112.0402:[C5H7NO2-H]+;113.0357:[C5H7NO2]+;114.0556:[C5H7NO2]+H+;115.0587:[C5H7NO2+H]+H+;119.073:[C8H8N]+H+;120.0813:[C8H8N+H]+H+;126.0428:[C5H5N2O2]+H+;127.0487:[C5H8N2O2-H]+;128.0646:[C5H8N2O2]+;129.0662:[C5H8N2O2]+H+;130.0643:[C5H8N2O2+H]+H+;131.0498:[C9H8O-H]+;131.0804:[C9H7N+H]+H+;141.0662:[C6H9N2O2]+;142.0728:[C6H9N2O2]+H+;151.0515:[C7H7N2O2]+;153.0668:[C7H7N2O2+H]+H+;168.0799:[C8H9N2O2+2H]+H+;169.0615:[C7H9N2O3]+;170.0694:[C7H9N2O3]+H+;170.0973:[C8H11N2O2+2H]+H+;171.072:[C7H9N2O3+H]+H+;172.073:[C7H9N2O3+2H]+H+;188.1075:[C12H13NO]+H+;205.1352:[C12H14N2O+2H]+H+;206.1189:[C12H13NO2+2H]+H+;215.1197:[C13H13N2O+H]+H+;216.1032:[C13H15NO2-H]+;233.1292:[C13H16N2O2]+H+;234.132:[C13H16N2O2+H]+H+;243.1145:[C14H14N2O2]+H+ UHFFFAOYSA PYQJYHACQOBZLF 347.6294378261036 58.0657_4.6;68.0498_29.3;69.0567_5.3;71.0363_4.1;77.0395_4.4;78.0419_3.2;79.0539_3.1;84.0446_20.0;85.0402_4.7;86.0605_543.2;87.0639_15.6;91.0551_36.2;92.0581_2.5;93.0706_21.9;94.0733_2.7;95.0621_4.1;96.0461_3.9;97.0404_6.9;97.0527_2.6;98.0479_21.9;103.0547_156.1;104.0582_10.0;105.0707_12.5;112.0402_8.7;113.0357_6.1;114.0556_118.6;115.0587_8.1;119.073_6.2;120.0813_999.0;126.0428_40.0;127.0487_3.6;128.0646_5.1;129.0662_6.9;130.0643_2.8;131.0498_31.8;131.0804_2.7;141.0662_9.4;142.0728_3.2;151.0515_8.1;153.0668_10.0;168.0799_5.7;169.0615_41.8;170.0694_231.0;170.0973_33.1;171.072_20.6;172.073_3.9;188.1075_9.4;205.1352_2.9;206.1189_2.5;215.1197_16.2;216.1032_9.4;233.1292_131.1;234.132_21.2;243.1145_3.4 54 67 385 385_CNP0228223 1.0 0.9790912135647286 InChI=1S/C14H16N2O3/c17-12-7-6-11-13(18)15-10(14(19)16(11)12)8-9-4-2-1-3-5-9/h1-5,10-12,17H,6-8H2,(H,15,18) 1013.0;1113.0;1044.0;348.0;348.0;448.0;753.0;653.0;753.0;348.0;348.0;448.0;2077.0;2385.0;1056.0;1156.0;753.0;653.0;653.0;796.0;696.0;696.0;796.0;961.0;1061.0;1001.0;710.0;610.0;610.0;710.0;710.0;1156.0;1001.0;1001.0;708.0;808.0;908.0;348.0;348.0;1291.0;448.0;1244.0;1613.0;1549.0;1013.0;753.0;653.0;753.0;360.0 2 68.0498:[C]1[C][C][N][C]1;69.0567:[C]1[C][C][N][C]1;71.0363:[C]([C])N=[C][O];77.0395:[c]1[c][c][c][c][c]1;78.0419:[c]1[c][c][c][c][c]1;79.0539:[c]1[c][c][c][c][c]1;84.0446:[C]1[C][C][N][C]1[O];86.0605:[C]1[C][C][N][C]1[O];87.0639:[C]1[C][C][N][C]1[O];91.0551:[c]1[c][c][c]c([c]1)[C];92.0581:[c]1[c][c][c]c([c]1)[C];93.0706:[c]1[c][c][c]c([c]1)[C];94.0733:[c]([c])c([c][c])[C][C];95.0621:[c]([c])c([c])[C][C][N];96.0461:[C]1[C][C]N([C]1)[C]=O;97.0527:[C]1[C][C]N([C]1)[C]=O;103.0547:[c]1[c][c][c]c([c]1)[C][C];104.0582:[c]1[c][c][c]c([c]1)[C][C];105.0707:[c]1[c][c][c]c([c]1)[C][C];112.0402:[C]1[C][C]N([C]1[O])[C]=O;113.0357:[C]1[C][C]N([C]1[O])[C]=O;114.0556:[C]1[C][C]N([C]1[O])[C]=O;115.0587:[C]1[C][C]N([C]1[O])[C]=O;119.073:[c]1[c][c][c]c([c]1)[C][C][N];120.0813:[c]1[c][c][c]c([c]1)[C][C][N];126.0428:[C]1([C])C([N][C]C(=N1)[O])=O;127.0487:[C]1[C][C](C(=[N])[O])[N][C]1[O];128.0646:[C]1[C][C](C(=[N])[O])[N][C]1[O];129.0662:[C]1[C][C](C(=[N])[O])[N][C]1[O];130.0643:[C]1[C][C](C(=[N])[O])[N][C]1[O];131.0498:[c]1[c][c][c]c([c]1)[C][C][C]=O;131.0804:[c]1[c][c][c]c([c]1)[C][C]N=[C];141.0662:[C]1[C][C](C(=N[C])[O])[N][C]1[O];142.0728:[C]1[C][C](C(=N[C])[O])[N][C]1[O];151.0515:[C]1[C][C]2C(=N[C]C(N2[C]1)=O)[O];153.0668:[C]1[C][C]2C(=N[C]C(N2[C]1)=O)[O];168.0799:[C]1[C][C]2C(=N[C]([C])C(N2[C]1)=O)[O];169.0615:[C]1[C][C]2C(=N[C]C(N2[C]1[O])=O)[O];170.0694:[C]1[C][C]2C(=N[C]C(N2[C]1[O])=O)[O];170.0973:[C]1[C][C]2C(=N[C]([C])[C]N2[C]1[O])[O];171.072:[C]1[C][C]2C(=N[C]C(N2[C]1[O])=O)[O];172.073:[C]1([C])C(N([C]C(=N1)[O])[C]([C])[O])=O;188.1075:[c]([c])[c]c([c][c])[C][C]N=C([C][C][C])[O];206.1189:[c]1[c][c][c]c([c]1)[C][C]C(N([C])[C]([C])[O])=O;215.1197:[c]1[c][c][c]c([c]1)[C][C]N=C([C]2[C][C][C][N]2)[O];216.1032:[c]1[c][c][c]c([c]1)[C][C]C(N2[C][C][C][C]2[O])=O;233.1292:[c]1[c][c][c]c([c]1)[C][C]N=C([C]2[C][C][C]([N]2)[O])[O];234.132:[c]1[c][c][c]c([c]1)[C][C]N=C([C]2[C][C][C]([N]2)[O])[O];243.1145:[c]1[c][c][c]c([c]1)[C][C]2C(N3[C]([C][C][C]3)C(=N2)[O])=O 260.116092372 CNP0427340 C14H16N2O3 68.0498:[C4H5N]+H+;69.0567:[C4H5N+H]+H+;71.0363:[C3H4NO]+H+;77.0395:[C6H5]+;78.0419:[C6H5]+H+;79.0539:[C6H5+H]+H+;84.0446:[C4H7NO-H]+;86.0605:[C4H7NO]+H+;87.0639:[C4H7NO+H]+H+;91.0551:[C7H7]+;92.0581:[C7H7]+H+;93.0706:[C7H7+H]+H+;94.0733:[C7H7+2H]+H+;95.0621:[C6H6N+2H]+H+;96.0461:[C5H5NO]+H+;97.0527:[C5H5NO+H]+H+;103.0547:[C8H8-H]+;104.0582:[C8H8]+;105.0707:[C8H8]+H+;112.0402:[C5H7NO2-H]+;113.0357:[C5H7NO2]+;114.0556:[C5H7NO2]+H+;115.0587:[C5H7NO2+H]+H+;119.073:[C8H8N]+H+;120.0813:[C8H8N+H]+H+;126.0428:[C5H5N2O2]+H+;127.0487:[C5H8N2O2-H]+;128.0646:[C5H8N2O2]+;129.0662:[C5H8N2O2]+H+;130.0643:[C5H8N2O2+H]+H+;131.0498:[C9H8O-H]+;131.0804:[C9H7N+H]+H+;141.0662:[C6H9N2O2]+;142.0728:[C6H9N2O2]+H+;151.0515:[C7H7N2O2]+;153.0668:[C7H7N2O2+H]+H+;168.0799:[C8H9N2O2+2H]+H+;169.0615:[C7H9N2O3]+;170.0694:[C7H9N2O3]+H+;170.0973:[C8H11N2O2+2H]+H+;171.072:[C7H9N2O3+H]+H+;172.073:[C7H9N2O3+2H]+H+;188.1075:[C12H14NO]+;206.1189:[C12H13NO2+2H]+H+;215.1197:[C13H14N2O]+H+;216.1032:[C13H15NO2-H]+;233.1292:[C13H16N2O2]+H+;234.132:[C13H16N2O2+H]+H+;243.1145:[C14H14N2O2]+H+ UHFFFAOYSA BAMJSSRCISLLPC 340.3609281519841 68.0498_29.3;69.0567_5.3;71.0363_4.1;77.0395_4.4;78.0419_3.2;79.0539_3.1;84.0446_20.0;86.0605_543.2;87.0639_15.6;91.0551_36.2;92.0581_2.5;93.0706_21.9;94.0733_2.7;95.0621_4.1;96.0461_3.9;97.0527_2.6;103.0547_156.1;104.0582_10.0;105.0707_12.5;112.0402_8.7;113.0357_6.1;114.0556_118.6;115.0587_8.1;119.073_6.2;120.0813_999.0;126.0428_40.0;127.0487_3.6;128.0646_5.1;129.0662_6.9;130.0643_2.8;131.0498_31.8;131.0804_2.7;141.0662_9.4;142.0728_3.2;151.0515_8.1;153.0668_10.0;168.0799_5.7;169.0615_41.8;170.0694_231.0;170.0973_33.1;171.072_20.6;172.073_3.9;188.1075_9.4;206.1189_2.5;215.1197_16.2;216.1032_9.4;233.1292_131.1;234.132_21.2;243.1145_3.4 49 67 385 385_CNP0427340 0.9748854765938417 0.9623381987886368 InChI=1S/C14H16N2O3/c17-12-11(9-10-5-2-1-3-6-10)15-13(18)14(19)7-4-8-16(12)14/h1-3,5-6,11,19H,4,7-9H2,(H,15,18) 1670.0;1013.0;1113.0;1044.0;348.0;348.0;448.0;753.0;653.0;753.0;348.0;348.0;448.0;2077.0;2385.0;1056.0;1156.0;753.0;653.0;653.0;796.0;696.0;696.0;796.0;961.0;1061.0;710.0;610.0;610.0;710.0;710.0;1156.0;1001.0;1001.0;708.0;808.0;908.0;348.0;348.0;1291.0;448.0;1201.0;1570.0;1549.0;1013.0;753.0;653.0;753.0;360.0 2 58.0657:[C][C][C][N];68.0498:[C]1[C][C][N][C]1;69.0567:[C]1[C][C][N][C]1;71.0363:[C]([C])N=[C][O];77.0395:[c]1[c][c][c][c][c]1;78.0419:[c]1[c][c][c][c][c]1;79.0539:[c]1[c][c][c][c][c]1;84.0446:[C]1[C][C][N][C]1[O];86.0605:[C]1[C][C][N][C]1[O];87.0639:[C]1[C][C][N][C]1[O];91.0551:[c]1[c][c][c]c([c]1)[C];92.0581:[c]1[c][c][c]c([c]1)[C];93.0706:[c]1[c][c][c]c([c]1)[C];94.0733:[c]([c])c([c][c])[C][C];95.0621:[c]([c])c([c])[C][C][N];96.0461:[C]1[C][C]N([C]=O)[C]1;97.0527:[C]1[C][C]N([C]=O)[C]1;103.0547:[c]1[c][c][c]c([c]1)[C][C];104.0582:[c]1[c][c][c]c([c]1)[C][C];105.0707:[c]1[c][c][c]c([c]1)[C][C];112.0402:[C]1[C][C]N([C]=O)[C]1[O];113.0357:[C]1[C][C]N([C]=O)[C]1[O];114.0556:[C]1[C][C]N([C]=O)[C]1[O];115.0587:[C]1[C][C]N([C]=O)[C]1[O];119.073:[c]1[c][c][c]c([c]1)[C][C][N];120.0813:[c]1[c][c][c]c([c]1)[C][C][N];127.0487:[C]1[C][C][N]C1(C(=[N])[O])[O];128.0646:[C]1[C][C][N]C1(C(=[N])[O])[O];129.0662:[C]1[C][C][N]C1(C(=[N])[O])[O];130.0643:[C]1[C][C][N]C1(C(=[N])[O])[O];131.0498:[c]1[c][c][c]c([c]1)[C][C][C]=O;131.0804:[c]1[c][c][c]c([c]1)[C][C]N=[C];141.0662:[C]1[C][C][N]C1(C(=N[C])[O])[O];142.0728:[C]1[C][C][N]C1(C(=N[C])[O])[O];151.0515:[C]1[C][C]N2C([C]N=[C]C12[O])=O;153.0668:[C]1[C][C]N2C([C]N=[C]C12[O])=O;168.0799:[C]1[C][C]N2C([C]([C])N=[C]C12[O])=O;169.0615:[C]1[C][C]N2C([C]N=C(C12[O])[O])=O;170.0694:[C]1[C][C]N2C([C]N=C(C12[O])[O])=O;170.0973:[C]1[C][C]N2[C][C]([C])N=C(C12[O])[O];171.072:[C]1[C][C]N2C([C]N=C(C12[O])[O])=O;172.073:[C]([C])C1(C(=N[C]([C])C([N]1)=O)[O])[O];188.1075:[c]([c])[c]c([c][c])[C][C]C([N][C][C][C])=O;206.1189:[c]1[c][c][c]c([c]1)[C][C]C(N([C])[C]([C])[O])=O;215.1197:[c]1[c][c][c]c([c]1)[C][C]N=[C]C2([C][C][C][N]2)[O];216.1032:[c]1[c][c][c]c([c]1)[C][C]C(N2[C][C][C][C]2[O])=O;233.1292:[c]1[c][c][c]c([c]1)[C][C]N=C(C2([C][C][C][N]2)[O])[O];234.132:[c]1[c][c][c]c([c]1)[C][C]N=C(C2([C][C][C][N]2)[O])[O];243.1145:[c]1[c][c][c]c([c]1)[C][C]2C(N3[C][C][C]C3([C]=N2)[O])=O 260.116092372 CNP0206829 C14H16N2O3 58.0657:[C3H6N+H]+H+;68.0498:[C4H5N]+H+;69.0567:[C4H5N+H]+H+;71.0363:[C3H4NO]+H+;77.0395:[C6H5]+;78.0419:[C6H5]+H+;79.0539:[C6H5+H]+H+;84.0446:[C4H7NO-H]+;86.0605:[C4H7NO]+H+;87.0639:[C4H7NO+H]+H+;91.0551:[C7H7]+;92.0581:[C7H7]+H+;93.0706:[C7H7+H]+H+;94.0733:[C7H7+2H]+H+;95.0621:[C6H6N+2H]+H+;96.0461:[C5H5NO]+H+;97.0527:[C5H5NO+H]+H+;103.0547:[C8H8-H]+;104.0582:[C8H8]+;105.0707:[C8H8]+H+;112.0402:[C5H7NO2-H]+;113.0357:[C5H7NO2]+;114.0556:[C5H7NO2]+H+;115.0587:[C5H7NO2+H]+H+;119.073:[C8H8N]+H+;120.0813:[C8H8N+H]+H+;127.0487:[C5H8N2O2-H]+;128.0646:[C5H8N2O2]+;129.0662:[C5H8N2O2]+H+;130.0643:[C5H8N2O2+H]+H+;131.0498:[C9H8O-H]+;131.0804:[C9H7N+H]+H+;141.0662:[C6H9N2O2]+;142.0728:[C6H9N2O2]+H+;151.0515:[C7H7N2O2]+;153.0668:[C7H7N2O2+H]+H+;168.0799:[C8H9N2O2+2H]+H+;169.0615:[C7H9N2O3]+;170.0694:[C7H9N2O3]+H+;170.0973:[C8H11N2O2+2H]+H+;171.072:[C7H9N2O3+H]+H+;172.073:[C7H9N2O3+2H]+H+;188.1075:[C12H14NO]+;206.1189:[C12H13NO2+2H]+H+;215.1197:[C13H14N2O]+H+;216.1032:[C13H15NO2-H]+;233.1292:[C13H16N2O2]+H+;234.132:[C13H16N2O2+H]+H+;243.1145:[C14H14N2O2]+H+ UHFFFAOYSA ZNFLWFXFHVQUPK 334.53708704347895 58.0657_4.6;68.0498_29.3;69.0567_5.3;71.0363_4.1;77.0395_4.4;78.0419_3.2;79.0539_3.1;84.0446_20.0;86.0605_543.2;87.0639_15.6;91.0551_36.2;92.0581_2.5;93.0706_21.9;94.0733_2.7;95.0621_4.1;96.0461_3.9;97.0527_2.6;103.0547_156.1;104.0582_10.0;105.0707_12.5;112.0402_8.7;113.0357_6.1;114.0556_118.6;115.0587_8.1;119.073_6.2;120.0813_999.0;127.0487_3.6;128.0646_5.1;129.0662_6.9;130.0643_2.8;131.0498_31.8;131.0804_2.7;141.0662_9.4;142.0728_3.2;151.0515_8.1;153.0668_10.0;168.0799_5.7;169.0615_41.8;170.0694_231.0;170.0973_33.1;171.072_20.6;172.073_3.9;188.1075_9.4;206.1189_2.5;215.1197_16.2;216.1032_9.4;233.1292_131.1;234.132_21.2;243.1145_3.4 49 67 385 385_CNP0206829 0.9595792896410854 0.8971815858385315 InChI=1S/C14H16N2O3/c1-10(17)15-7-6-12-9-19-14(18)16(12)13-5-3-2-4-11(13)8-15/h2-5,12H,6-9H2,1H3 1101.0;1375.0;1275.0;653.0;653.0;753.0;1877.0;753.0;653.0;753.0;610.0;710.0;1430.0;1330.0;915.0;710.0;610.0;610.0;710.0;958.0;1058.0;1158.0;1375.0;1015.0;915.0;915.0;1015.0;1115.0;1058.0;958.0;958.0;1572.0;1430.0;1373.0;710.0;610.0;1473.0;610.0;1170.0;710.0;1396.0;1330.0;1496.0;1518.0;1889.0;765.0;665.0;765.0;820.0;448.0 2 58.0657:[C]([C])[N][C];68.0498:[C][C][C]([C])[N];69.0567:[C][C][C]([C])[N];71.0363:C([C])([N][C])=O;77.0395:[c]1[c][c][c][c][c]1;78.0419:[c]1[c][c][c][c][c]1;79.0539:[c]([c][c][c][C])[c];84.0446:[C]([C])[N]C([C])=O;86.0605:[C]([C])[N]C([C])=O;87.0639:[C]([C])[N]C([C])=O;91.0551:[c]1[c][c]c([C])[c][c]1;92.0581:[c]1[c][c]c([C])[c][c]1;96.0461:[C][C][C]([C])[N][C]=O;97.0527:[C][C][C]([C])[N][C]=O;104.0582:[c]1[c][c]c([C][N])[c][c]1;112.0402:[C][C][C]1[C]OC([N]1)=O;113.0357:[C][C][C]1[C]OC([N]1)=O;114.0556:[C][C][C]1[C]OC([N]1)=O;115.0587:[C][C][C]1[C]OC([N]1)=O;119.073:[c]1[c][c]c([C][N][C])[c][c]1;120.0813:[c]1[c][c]c([C][N][C])[c][c]1;121.0846:[c]1[c][c]c([C][N][C])[c][c]1;125.0715:[C]([C][C]([C])[N])[N]C([C])=O;126.0428:[C]([C][C]1[C]OC([N]1)=O)[N];127.0487:[C]([C][C]1[C]OC([N]1)=O)[N];128.0646:[C]([C][C]1[C]OC([N]1)=O)[N];129.0662:[C]([C][C]1[C]OC([N]1)=O)[N];130.0643:[C]([C][C]1[C]OC([N]1)=O)[N];131.0804:[c]1[c][c]c([C][N][C][C])[c][c]1;141.0662:[C]([C][C]1[C]OC([N]1)=O)[N][C];142.0728:[C]([C][C]1[C]OC([N]1)=O)[N][C];151.0515:[c]([c])[c][c]N1[C]([C])[C]OC1=O;153.0668:[C]([C][C]([C])[N][C]=O)[N]C([C])=O;168.0799:[C]([C][C]([C])[N][C]=O)N([C])C([C])=O;169.0615:[C]([C][C]1[C]OC([N]1)=O)[N]C([C])=O;170.0694:[C]([C][C]1[C]OC([N]1)=O)[N]C([C])=O;170.0973:[C]([C][C]([C])[N][C]=O)N([C])C([C])=O;171.072:[C]([C][C]1[C]OC([N]1)=O)[N]C([C])=O;171.1018:[c]1[c][c]c2[C][N][C][C][C]([C])[N]c2[c]1;172.073:[C]([C][C]1[C]OC([N]1)=O)[N]C([C])=O;187.1238:[c]1[c][c]c2[C]N([C][C][C][N]c2[c]1)[C][C];188.1075:[c]1[c][c]c([C])c([c]1)N([C]([C][C])[C])[C]=O;188.1253:[c]1[c][c]c2[C]N([C][C][C][N]c2[c]1)[C][C];205.1352:[c]1[c][c]c([C][N]C([C])=O)c([c]1)[N][C]([C])[C];206.1189:[c]([c][c][c][C]N([C][C][C][C][O])C([C])=O)[c];215.1197:[c]1[c][c]c2[C]N([C][C][C]([C])[N]c2[c]1)C([C])=O;233.1292:[c]1[c][c]c2[C]N([C][C][C]([C][O])[N]c2[c]1)C([C])=O;234.132:[c]1[c][c]c2[C]N([C][C][C]([C][O])[N]c2[c]1)C([C])=O;243.1145:[c]1[c][c]c2[C]N([C][C][C]([C])N(c2[c]1)[C]=O)C([C])=O;244.0972:[c]1[c][c]c2[C]N([C][C][C]3[C]OC(N3c2[c]1)=O)[C]=O 260.116092372 CNP0007225 C14H16N2O3 58.0657:[C3H6N+H]+H+;68.0498:[C4H7N-H]+;69.0567:[C4H7N]+;71.0363:[C3H5NO]+;77.0395:[C6H4]+H+;78.0419:[C6H4+H]+H+;79.0539:[C6H6]+H+;84.0446:[C4H7NO-H]+;86.0605:[C4H7NO]+H+;87.0639:[C4H7NO+H]+H+;91.0551:[C7H6]+H+;92.0581:[C7H6+H]+H+;96.0461:[C5H7NO-H]+;97.0527:[C5H7NO]+;104.0582:[C7H6N]+;112.0402:[C5H7NO2-H]+;113.0357:[C5H7NO2]+;114.0556:[C5H7NO2]+H+;115.0587:[C5H7NO2+H]+H+;119.073:[C8H8N]+H+;120.0813:[C8H8N+H]+H+;121.0846:[C8H8N+2H]+H+;125.0715:[C6H10N2O-H]+;126.0428:[C5H7N2O2-H]+;127.0487:[C5H7N2O2]+;128.0646:[C5H7N2O2]+H+;129.0662:[C5H7N2O2+H]+H+;130.0643:[C5H7N2O2+2H]+H+;131.0804:[C9H10N-H]+;141.0662:[C6H9N2O2]+;142.0728:[C6H9N2O2]+H+;151.0515:[C8H8NO2]+H+;153.0668:[C7H10N2O2-H]+;168.0799:[C8H12N2O2]+;169.0615:[C7H10N2O3-H]+;170.0694:[C7H10N2O3]+;170.0973:[C8H12N2O2+H]+H+;171.072:[C7H10N2O3]+H+;171.1018:[C11H13N2-2H]+;172.073:[C7H10N2O3+H]+H+;187.1238:[C12H14N2]+H+;188.1075:[C12H13NO]+H+;188.1253:[C12H14N2+H]+H+;205.1352:[C12H14N2O+2H]+H+;206.1189:[C12H16NO2]+;215.1197:[C13H16N2O-H]+;233.1292:[C13H16N2O2]+H+;234.132:[C13H16N2O2+H]+H+;243.1145:[C14H16N2O2-H]+;244.0972:[C13H13N2O3-H]+ UHFFFAOYSA MLIUTNHOSMIVTE 311.8867303129808 58.0657_4.6;68.0498_29.3;69.0567_5.3;71.0363_4.1;77.0395_4.4;78.0419_3.2;79.0539_3.1;84.0446_20.0;86.0605_543.2;87.0639_15.6;91.0551_36.2;92.0581_2.5;96.0461_3.9;97.0527_2.6;104.0582_10.0;112.0402_8.7;113.0357_6.1;114.0556_118.6;115.0587_8.1;119.073_6.2;120.0813_999.0;121.0846_62.4;125.0715_6.9;126.0428_40.0;127.0487_3.6;128.0646_5.1;129.0662_6.9;130.0643_2.8;131.0804_2.7;141.0662_9.4;142.0728_3.2;151.0515_8.1;153.0668_10.0;168.0799_5.7;169.0615_41.8;170.0694_231.0;170.0973_33.1;171.072_20.6;171.1018_5.4;172.073_3.9;187.1238_13.1;188.1075_9.4;188.1253_2.6;205.1352_2.9;206.1189_2.5;215.1197_16.2;233.1292_131.1;234.132_21.2;243.1145_3.4;244.0972_4.1 50 67 385 385_CNP0007225 0.43143206782635085 0.8498126841591364 InChI=1S/C14H16N2O3/c1-9(17)11-4-3-5-12(6-11)15-13-7-14(19)16(8-13)10(2)18/h3-7,9,15,17H,8H2,1-2H3 1596.0;1629.0;1729.0;653.0;653.0;753.0;853.0;810.0;1422.0;1584.0;653.0;1684.0;853.0;2077.0;958.0;610.0;958.0;710.0;665.0;665.0;765.0;853.0;960.0;1060.0;665.0;765.0;865.0;1048.0;1148.0;753.0;853.0;1158.0;1101.0;1001.0;1001.0;405.0;1156.0;1224.0;1324.0;1213.0;1113.0;1013.0;653.0;1170.0;1760.0;1013.0;653.0;753.0;360.0;448.0 2 58.0657:[C]([C])[N][C];68.0498:[c]([c])c([c])[N];69.0567:[c]([c])c([c])[N];71.0363:C([C])([N][C])=O;77.0395:[c]1[c][c][c][c][c]1;78.0419:[c]1[c][c][c][c][c]1;79.0539:[c]1[c][c][c][c][c]1;84.0446:[C]1=[C]C([N][C]1)=O;86.0605:C([C])([N][C][C])=O;91.0551:[c]([c][c])c([c])[C][C];92.0581:[c]1[c][c]c([c][c]1)[N];93.0706:[c]([c][c])c([c])[C][C];94.0733:[c]1[c][c]c([c][c]1)[N];95.0621:[c]([c])[c][N]C(=[C])[C];96.0461:C([C])([N][C][C]=[C])=O;97.0404:C1(=[C]C([N][C]1)=O)[N];97.0527:C([C])([N][C][C]=[C])=O;98.0479:C1(=[C]C([N][C]1)=O)[N];103.0547:[c]1[c][c][c][c]c1[C][C];104.0582:[c]1[c][c][c][c]c1[C][C];105.0707:[c]1[c][c][c][c]c1[C][C];112.0402:[C]1=[C]C(N([C]1)[C]=O)=O;113.0357:C([C])(N([C])C([C])=O)=O;114.0556:C([C])(N([C])C([C])=O)=O;119.073:[c]1[c][c]c([c]c1[C][C])[N];120.0813:[c]1[c][c]c([c]c1[C][C])[N];121.0846:[c]1[c][c]c([c]c1[C][C])[N];123.056:[C]([C])N1[C]C(=[C]C1=O)[N];125.0715:[C]([C])N1[C]C(=[C]C1=O)[N];126.0428:C1(=[C]C(N([C]1)[C]=O)=O)[N];127.0487:C1(=[C]C(N([C]1)[C]=O)=O)[N];128.0646:C([C])([N]C([C]=[C][N])=O)=O;129.0662:[c]1[c][c]c([c][c]1)[N]C(=[C])[C];130.0643:[c]1[c][c]c([c][c]1)[N]C(=[C])[C];131.0804:[c]1[c][c]c([c][c]1)[N]C(=[C])[C];141.0662:C([C])(N1[C]C(=[C]C1=O)[N])=O;142.0728:[c]1[c][c]c([c]c1[C][C])[N][C]=[C];151.0515:C([C])(N1[C]C(=[C]C1=O)[N][c])=O;153.0668:C([C])(N1[C]C(=[C]C1=O)[N][c])=O;169.0615:[c]1[c][c]c([c]c1[C][C])[N][C]=[C][C]=O;170.0694:[c]1[c][c]c([c]c1[C][C])[N][C]=[C][C]=O;171.072:[c]1[c][c]c([c]c1[C][C])[N][C]=[C][C]=O;172.073:[c]1[c][c]c([c][c]1)[N]C2=[C]C([N][C]2)=O;188.1075:[c]1[c][c]c([c]c1[C][C])[N]C(=[C][C]=O)[C];205.1352:[c]1[c][c]c([c]c1[C]([C])[O])[N][C][C][N][C][C];215.1197:[c]1[c][c]c([c]c1[C][C])[N]C(=[C])[C][N]C([C])=O;233.1292:[c]1[c][c]c([c]c1[C]([C])[O])[N]C(=[C])[C][N]C([C])=O;234.132:[c]1[c][c]c([c]c1[C]([C])[O])[N]C(=[C])[C][N]C([C])=O;243.1145:[c]1[c][c]c([c]c1[C][C])[N]C2=[C]C(N([C]2)C([C])=O)=O;244.0972:[c]1[c][c]c([c]c1[C][O])[N]C2=[C]C(N([C]2)C([C])=O)=O 260.116092372 CNP0230047 C14H16N2O3 58.0657:[C3H5N+2H]+H+;68.0498:[C4H4N+H]+H+;69.0567:[C4H4N+2H]+H+;71.0363:[C3H5NO]+;77.0395:[C6H4]+H+;78.0419:[C6H4+H]+H+;79.0539:[C6H4+2H]+H+;84.0446:[C4H3NO+2H]+H+;86.0605:[C4H5NO+2H]+H+;91.0551:[C7H7]+;92.0581:[C6H5N]+H+;93.0706:[C7H7+H]+H+;94.0733:[C6H5N+2H]+H+;95.0621:[C6H6N+2H]+H+;96.0461:[C5H6NO]+;97.0404:[C4H4N2O]+H+;97.0527:[C5H6NO]+H+;98.0479:[C4H4N2O+H]+H+;103.0547:[C8H7]+;104.0582:[C8H7]+H+;105.0707:[C8H7+H]+H+;112.0402:[C5H3NO2+2H]+H+;113.0357:[C5H6NO2]+H+;114.0556:[C5H6NO2+H]+H+;119.073:[C8H8N]+H+;120.0813:[C8H8N+H]+H+;121.0846:[C8H8N+2H]+H+;123.056:[C6H7N2O]+;125.0715:[C6H7N2O+H]+H+;126.0428:[C5H4N2O2+H]+H+;127.0487:[C5H4N2O2+2H]+H+;128.0646:[C5H5N2O2+2H]+H+;129.0662:[C9H8N-H]+;130.0643:[C9H8N]+;131.0804:[C9H8N]+H+;141.0662:[C6H7N2O2+H]+H+;142.0728:[C10H9N-H]+;151.0515:[C7H7N2O2]+;153.0668:[C7H7N2O2+H]+H+;169.0615:[C11H9NO-2H]+;170.0694:[C11H9NO-H]+;171.072:[C11H9NO]+;172.073:[C10H8N2O]+;188.1075:[C12H11NO+2H]+H+;205.1352:[C12H15N2O+H]+H+;215.1197:[C13H14N2O]+H+;233.1292:[C13H16N2O2]+H+;234.132:[C13H16N2O2+H]+H+;243.1145:[C14H14N2O2]+H+;244.0972:[C13H13N2O3-H]+ UHFFFAOYSA IOOVCVVRAYMRPB 295.4199056517327 58.0657_4.6;68.0498_29.3;69.0567_5.3;71.0363_4.1;77.0395_4.4;78.0419_3.2;79.0539_3.1;84.0446_20.0;86.0605_543.2;91.0551_36.2;92.0581_2.5;93.0706_21.9;94.0733_2.7;95.0621_4.1;96.0461_3.9;97.0404_6.9;97.0527_2.6;98.0479_21.9;103.0547_156.1;104.0582_10.0;105.0707_12.5;112.0402_8.7;113.0357_6.1;114.0556_118.6;119.073_6.2;120.0813_999.0;121.0846_62.4;123.056_3.5;125.0715_6.9;126.0428_40.0;127.0487_3.6;128.0646_5.1;129.0662_6.9;130.0643_2.8;131.0804_2.7;141.0662_9.4;142.0728_3.2;151.0515_8.1;153.0668_10.0;169.0615_41.8;170.0694_231.0;171.072_20.6;172.073_3.9;188.1075_9.4;205.1352_2.9;215.1197_16.2;233.1292_131.1;234.132_21.2;243.1145_3.4;244.0972_4.1 50 67 385 385_CNP0230047 0.41820834503311943 0.8403236253709128 InChI=1S/C14H16N2O3/c1-3-19-13(17)11-9(2)15-14(18)16-12(11)10-7-5-4-6-8-10/h4-8,12H,3H2,1-2H3,(H2,15,16,18) 1977.0;2077.0;917.0;348.0;348.0;448.0;1101.0;917.0;1017.0;653.0;753.0;1977.0;2077.0;1396.0;1001.0;2285.0;1001.0;1265.0;753.0;1465.0;653.0;1213.0;1265.0;1365.0;1365.0;1465.0;1572.0;958.0;1013.0;1113.0;1058.0;958.0;1013.0;1013.0;1058.0;908.0;1158.0;1113.0;1013.0;808.0;696.0;653.0;1291.0;653.0;808.0;696.0;1353.0;1453.0;1453.0;1934.0;1661.0;710.0;1018.0;2167.0;360.0;448.0 2 68.0498:[c]([c])[c][C][N];69.0567:[c]([c])[c][C][N];71.0363:[C]([C])N=[C][O];77.0395:[c]1[c][c][c][c][c]1;78.0419:[c]1[c][c][c][c][c]1;79.0539:[c]1[c][c][c][c][c]1;84.0446:C([C])(=[C])N=[C][O];85.0402:[C]([C])N=C([N])[O];87.0639:[C]([C])N=C([N])[O];91.0551:[c]1[c][c][c]c([c]1)[C];92.0581:[c]1[c][c][c]c([c]1)[C];94.0733:[c]([c])c([c][c])[C][N];95.0621:[c]([c])c([c][c])[C][N];96.0461:[C]([C])O[C][C]=[C][C];97.0404:C([C])(=[C])N=C([N])[O];97.0527:[c]([c])[c][C][N][C][O];98.0479:C([C])(=[C])N=C([N])[O];103.0547:[c]1[c][c][c]c([c]1)[C][C];104.0582:[c]1[c][c][c]c([c]1)[C][N];105.0707:[c]1[c][c][c]c([c]1)[C][C];112.0402:[C]([C])OC([C]=[C][C])=O;113.0357:C([C])(=[C][C]=O)N=[C][O];114.0556:[C]([C])OC([C][C][N])=O;115.0587:[C]([C])OC([C][C][N])=O;119.073:[c]1[c][c][c]c([c]1)[C]([C])[N];120.0813:[c]1[c][c][c]c([c]1)[C]([C])[N];123.056:C1([C])=[C][C]([c])[N]C(=N1)[O];125.0715:[C]([C])OC(C(=[C][C])[C])=O;126.0428:C([C])(=[C][C]=O)N=C([N])[O];127.0487:C([C])(=[C][C]=O)N=C([N])[O];128.0646:[c]1[c][c][c]c([c]1)[C][C]=[C][C];129.0662:[c]1[c][c][c]c([c]1)[C][C]=[C][C];130.0643:[c]1[c][c][c]c([c]1)[C][N][C]=[N];131.0498:[c]1[c][c][c]c([c]1)[C][N][C]=[N];131.0804:[c]1[c][c][c]c([c]1)[C][C]=[C][C];141.0662:C1([C])=C([C][N]C(=N1)[O])[C]=O;142.0728:[c]1[c][c][c]c([c]1)[C]([C]=[C][C])[N];151.0515:[C]([C])OC([C]=C([C])N=[C][N])=O;153.0668:[C]([C])OC([C]=C([C])N=[C][N])=O;168.0799:[c]1[c][c][c]c([c]1)[C]2[C]=C([C])N=[C][N]2;169.0615:C1([C])=C([C][N]C(=N1)[O])C(=O)O[C];170.0694:[C]([C])OC([C]=C([C])N=C([N])[O])=O;170.0973:[C]([C])O[C]C1=C([C])N=C([N][C]1)[O];171.072:[C]([C])OC([C]=C([C])N=C([N])[O])=O;171.1018:[c]1[c][c][c]c([c]1)[C]2[C]=C([C])N=[C][N]2;172.073:[c]1[c][c][c]c([c]1)[C]2[C]=[C]N=C([N]2)[O];187.1238:[C]([C])O[C]C(=[C][C])[C]c1[c][c][c][c][c]1;188.1075:[C]([C])O[C]C(=[C][C])[C]c1[c][c][c][c][c]1;188.1253:[C]([C])O[C]C(=[C][C])[C]c1[c][c][c][c][c]1;206.1189:[C]([C])OC(C(=[C][C])[C](c([c][c])[c][c])[N])=O;215.1197:[C]([C])O[C]C(=C([C])[N])[C](c1[c][c][c][c][c]1)[N];216.1032:[C]([C])OC(C(=[C][C])[C](c1[c][c][c][c][c]1)[N])=O;233.1292:[C]([C])OC(C(=C([C])[N])[C](c1[c][c][c][c][c]1)[N])=O;234.132:[C]([C])O[C]C1=C([C])N=C([N][C]1c([c][c])[c][c])[O];243.1145:[C]([C])OC(C1=C([C])N=[C][N][C]1c2[c][c][c][c][c]2)=O;244.0972:[c]1[c][c][c]c([c]1)[C]2C(=C([C])N=C([N]2)[O])C(=O)O[C] 260.116092372 CNP0030777 C14H16N2O3 68.0498:[C4H4N+H]+H+;69.0567:[C4H4N+2H]+H+;71.0363:[C3H4NO]+H+;77.0395:[C6H5]+;78.0419:[C6H5]+H+;79.0539:[C6H5+H]+H+;84.0446:[C4H4NO+H]+H+;85.0402:[C3H5N2O]+;87.0639:[C3H5N2O+H]+H+;91.0551:[C7H6]+H+;92.0581:[C7H6+H]+H+;94.0733:[C6H6N+H]+H+;95.0621:[C6H6N+2H]+H+;96.0461:[C6H8O]+;97.0404:[C4H5N2O]+;97.0527:[C5H5NO+H]+H+;98.0479:[C4H5N2O]+H+;103.0547:[C8H6]+H+;104.0582:[C7H7N-H]+;105.0707:[C8H6+2H]+H+;112.0402:[C6H8O2]+;113.0357:[C5H4NO2+2H]+H+;114.0556:[C5H7NO2]+H+;115.0587:[C5H7NO2+H]+H+;119.073:[C8H7N+H]+H+;120.0813:[C8H7N+2H]+H+;123.056:[C6H6N2O]+H+;125.0715:[C7H9O2]+;126.0428:[C5H5N2O2]+H+;127.0487:[C5H5N2O2+H]+H+;128.0646:[C10H9-H]+;129.0662:[C10H9]+;130.0643:[C8H6N2]+;131.0498:[C8H6N2]+H+;131.0804:[C10H9+H]+H+;141.0662:[C6H6N2O2+2H]+H+;142.0728:[C10H10N-2H]+;151.0515:[C7H8N2O2-H]+;153.0668:[C7H8N2O2]+H+;168.0799:[C11H9N2-H]+;169.0615:[C7H8N2O3]+H+;170.0694:[C7H10N2O3]+;170.0973:[C8H11N2O2+2H]+H+;171.072:[C7H10N2O3]+H+;171.1018:[C11H9N2+H]+H+;172.073:[C10H8N2O]+;187.1238:[C13H14O]+H+;188.1075:[C13H14O+H]+H+;188.1253:[C13H14O+H]+H+;206.1189:[C12H14NO2+H]+H+;215.1197:[C13H15N2O]+;216.1032:[C13H15NO2-H]+;233.1292:[C13H15N2O2+H]+H+;234.132:[C13H15N2O2+2H]+H+;243.1145:[C14H14N2O2]+H+;244.0972:[C13H13N2O3-H]+ UHFFFAOYSA URMNHHAUVFEMIG 292.1212294796837 68.0498_29.3;69.0567_5.3;71.0363_4.1;77.0395_4.4;78.0419_3.2;79.0539_3.1;84.0446_20.0;85.0402_4.7;87.0639_15.6;91.0551_36.2;92.0581_2.5;94.0733_2.7;95.0621_4.1;96.0461_3.9;97.0404_6.9;97.0527_2.6;98.0479_21.9;103.0547_156.1;104.0582_10.0;105.0707_12.5;112.0402_8.7;113.0357_6.1;114.0556_118.6;115.0587_8.1;119.073_6.2;120.0813_999.0;123.056_3.5;125.0715_6.9;126.0428_40.0;127.0487_3.6;128.0646_5.1;129.0662_6.9;130.0643_2.8;131.0498_31.8;131.0804_2.7;141.0662_9.4;142.0728_3.2;151.0515_8.1;153.0668_10.0;168.0799_5.7;169.0615_41.8;170.0694_231.0;170.0973_33.1;171.072_20.6;171.1018_5.4;172.073_3.9;187.1238_13.1;188.1075_9.4;188.1253_2.6;206.1189_2.5;215.1197_16.2;216.1032_9.4;233.1292_131.1;234.132_21.2;243.1145_3.4;244.0972_4.1 56 67 385 385_CNP0030777 0.4222066634364879 0.8156460812088485 InChI=1S/C14H16N2O3/c1-15-11-7-16(8-12(11)19-9-13(15)17)14(18)10-5-3-2-4-6-10/h2-6,11-12H,7-9H2,1H3 1561.0;820.0;970.0;405.0;970.0;665.0;348.0;348.0;448.0;970.0;1070.0;1170.0;1148.0;1248.0;1170.0;1013.0;1013.0;1353.0;796.0;696.0;696.0;796.0;1496.0;1596.0;1213.0;1013.0;653.0;1639.0;1539.0;1439.0;610.0;710.0;1256.0;1056.0;1068.0;653.0;753.0;1268.0;853.0;765.0;1408.0;1396.0;1508.0;1608.0;1451.0;1353.0;653.0;753.0 2 58.0657:[C][C][N][C];68.0498:[C]1[C][N][C][C]1;69.0567:[C]1[C][N][C][C]1;71.0363:C([C])([N][C])=O;77.0395:[c]1[c][c][c][c][c]1;78.0419:[c]1[c][c][c][c][c]1;79.0539:[c]1[c][c][c][c][c]1;84.0446:[C]1[C][N][C][C]1[O];86.0605:[C]1[C][N][C][C]1[O];87.0639:[C]1[C][N][C][C]1[O];91.0551:[c]1[c][c][c]c([c]1)[C];92.0581:[c]1[c][c][c]c([c]1)[C];95.0621:[C]1([C][N][C][C]1)[N][C];96.0461:[C]1[C]N([C][C]1)[C]=O;97.0527:[C]1[C]N([C][C]1)[C]=O;104.0582:[c]1[c][c][c]c([c]1)[C][N];112.0402:[C]1[C]N([C])C([C]O1)=O;113.0357:[C]1[C]N([C])C([C]O1)=O;114.0556:[C]1[C]N([C])C([C]O1)=O;115.0587:[C]1[C]N([C])C([C]O1)=O;119.073:[c]1[c][c][c]c([c]1)[C][N][C];120.0813:[c]1[c][c][c]c([c]1)[C][N][C];123.056:[C]1([C]N([C][C]1)[C]=O)[N][C];125.0715:[C]1([C]N([C][C]1)[C]=O)[N][C];128.0646:[C]1([C])[C]N([C])C([C]O1)=O;129.0662:[c]1[c][c][c]c([c]1)[C]N([C])[C];130.0643:[c]1[c][c][c]c([c]1)[C]N([C])[C];131.0804:[c]1[c][c][c]c([c]1)[C]N([C])[C];141.0662:[C]12[C][N][C][C]1O[C]C([N]2)=O;142.0728:[C]12[C][N][C][C]1O[C]C([N]2)=O;151.0515:[C]1([C]N([C][C]1)[C]=O)N([C])[C]=O;153.0668:[C]1([C]N([C][C]1)[C]=O)N([C])[C]=O;168.0799:[C]1([C]N([C][C]1)[C]=O)N([C])C([C])=O;169.0615:[C]12[C]N([C][C]1O[C]C([N]2)=O)[C]=O;170.0694:[C]12[C]N([C][C]1O[C]C([N]2)=O)[C]=O;170.0973:[C]1([C]N([C][C]1)[C]=O)N([C])C([C])=O;171.072:[C]12[C]N([C][C]1O[C]C([N]2)=O)[C]=O;172.073:[c]1[c][c][c]c([c]1)C(N2[C][C][C][C]2)=O;187.1238:[c]1[c][c][c]c([c]1)[C]N2[C][C]([C][C]2)[N][C];188.1075:[c]1[c][c][c]c([c]1)[C]N2[C][C][C]([C]2)O[C];188.1253:[c]1[c][c][c]c([c]1)[C]N2[C][C]([C][C]2)[N][C];205.1352:[c]1[c][c][c]c([c]1)[C]N2[C][C]([C]([C]2)[O])[N][C];215.1197:[c]1[c][c][c]c([c]1)C(N2[C][C]([C][C]2)N([C])[C])=O;216.1032:[c]1[c][c][c]c([c]1)C(N2[C][C][C]([C]2)O[C][C])=O;233.1292:[c]1[c][c][c]c([c]1)C(N2[C][C]([C]([C]2)O[C])[N][C])=O;234.132:[c]1[c][c][c]c([c]1)C(N2[C][C]([C]([C]2)O[C])[N][C])=O;243.1145:[c]1[c][c][c]c([c]1)C(N2[C][C]([C][C]2)N([C])C([C])=O)=O;244.0972:[c]1[c][c][c]c([c]1)C(N2[C][C]3[C]([C]2)O[C]C([N]3)=O)=O 260.116092372 CNP0004170 C14H16N2O3 58.0657:[C3H5N+2H]+H+;68.0498:[C4H6N]+;69.0567:[C4H6N]+H+;71.0363:[C3H5NO]+;77.0395:[C6H5]+;78.0419:[C6H5]+H+;79.0539:[C6H5+H]+H+;84.0446:[C4H6NO]+;86.0605:[C4H6NO+H]+H+;87.0639:[C4H6NO+2H]+H+;91.0551:[C7H5+H]+H+;92.0581:[C7H5+2H]+H+;95.0621:[C5H9N2-2H]+;96.0461:[C5H6NO]+;97.0527:[C5H6NO]+H+;104.0582:[C7H5N]+H+;112.0402:[C5H7NO2-H]+;113.0357:[C5H7NO2]+;114.0556:[C5H7NO2]+H+;115.0587:[C5H7NO2+H]+H+;119.073:[C8H7N+H]+H+;120.0813:[C8H7N+2H]+H+;123.056:[C6H9N2O-2H]+;125.0715:[C6H9N2O]+;128.0646:[C6H9NO2]+H+;129.0662:[C9H9N-2H]+;130.0643:[C9H9N-H]+;131.0804:[C9H9N]+;141.0662:[C6H8N2O2]+H+;142.0728:[C6H8N2O2+H]+H+;151.0515:[C7H9N2O2-2H]+;153.0668:[C7H9N2O2]+;168.0799:[C8H11N2O2]+H+;169.0615:[C7H8N2O3]+H+;170.0694:[C7H8N2O3+H]+H+;170.0973:[C8H11N2O2+2H]+H+;171.072:[C7H8N2O3+2H]+H+;172.073:[C11H11NO-H]+;187.1238:[C12H14N2]+H+;188.1075:[C12H13NO]+H+;188.1253:[C12H14N2+H]+H+;205.1352:[C12H14N2O+2H]+H+;215.1197:[C13H14N2O]+H+;216.1032:[C13H13NO2]+H+;233.1292:[C13H16N2O2]+H+;234.132:[C13H16N2O2+H]+H+;243.1145:[C14H16N2O2-H]+;244.0972:[C13H13N2O3-H]+ UHFFFAOYSA RIQQZEDGZCWTSP 283.54258867569644 58.0657_4.6;68.0498_29.3;69.0567_5.3;71.0363_4.1;77.0395_4.4;78.0419_3.2;79.0539_3.1;84.0446_20.0;86.0605_543.2;87.0639_15.6;91.0551_36.2;92.0581_2.5;95.0621_4.1;96.0461_3.9;97.0527_2.6;104.0582_10.0;112.0402_8.7;113.0357_6.1;114.0556_118.6;115.0587_8.1;119.073_6.2;120.0813_999.0;123.056_3.5;125.0715_6.9;128.0646_5.1;129.0662_6.9;130.0643_2.8;131.0804_2.7;141.0662_9.4;142.0728_3.2;151.0515_8.1;153.0668_10.0;168.0799_5.7;169.0615_41.8;170.0694_231.0;170.0973_33.1;171.072_20.6;172.073_3.9;187.1238_13.1;188.1075_9.4;188.1253_2.6;205.1352_2.9;215.1197_16.2;216.1032_9.4;233.1292_131.1;234.132_21.2;243.1145_3.4;244.0972_4.1 48 67 385 385_CNP0004170 0.41586636499799207 0.8147205596747661 InChI=1S/C14H16N2O3/c17-12-11-7-4-8-16(11)13(18)14(19,15-12)9-10-5-2-1-3-6-10/h1-3,5-6,11,19H,4,7-9H2,(H,15,17) 1549.0;753.0;653.0;1492.0;348.0;348.0;448.0;1392.0;1306.0;1592.0;1506.0;348.0;348.0;448.0;1070.0;796.0;1406.0;696.0;1306.0;1013.0;1113.0;1213.0;1657.0;1349.0;1757.0;1549.0;1013.0;1213.0;1349.0;1349.0;1061.0;1549.0;1070.0;653.0;753.0;708.0;808.0;908.0;348.0;348.0;1291.0;448.0;1201.0;1549.0;1113.0;753.0;653.0;753.0;360.0 2 58.0657:[C]([C])[N][C];68.0498:[C]1[C][C][N][C]1;69.0567:[C]1[C][C][N][C]1;71.0363:N([C])([C])[C]=O;77.0395:[c]1[c][c][c][c][c]1;78.0419:[c]1[c][c][c][c][c]1;79.0539:[c]1[c][c][c][c][c]1;84.0446:[C]([C])N([C])[C]=O;85.0402:C([C][N][C])(=[N])[O];86.0605:[C]([C])N([C])[C]=O;87.0639:C([C][N][C])(=[N])[O];91.0551:[c]1[c][c][c]c([c]1)[C];92.0581:[c]1[c][c][c]c([c]1)[C];93.0706:[c]1[c][c][c]c([c]1)[C];95.0621:[C]1[C][C][N][C]1[C]=[N];96.0461:[C]1[C][C]N([C]1)[C]=O;97.0404:[C]([C])(C(=[N])[O])[N][C];97.0527:[C]1[C][C]N([C]1)[C]=O;98.0479:[C]([C])(C(=[N])[O])[N][C];103.0547:[c]1[c][c][c]c([c]1)[C][C];104.0582:[c]1[c][c][c]c([c]1)[C][C];105.0707:[c]1[c][c][c]c([c]1)[C][C];112.0402:[C]([C])([C][O])N([C])[C]=O;113.0357:C([C]N([C])[C]=O)(=[N])[O];114.0556:[C]([C])([C][O])N([C])[C]=O;115.0587:C([C]N([C])[C]=O)(=[N])[O];123.056:[C]1[C][C]N([C]1[C]=[N])[C]=O;125.0715:[C]1[C][C]N([C]1[C]=[N])[C]=O;126.0428:[C]([C])(C(=[N])[O])N([C])[C]=O;127.0487:[C]([C])(C(=[N])[O])N([C])[C]=O;128.0646:[C]1[C][C]N([C]1[C][O])[C]=O;129.0662:[C]([C])(C(=[N])[O])N([C])[C]=O;131.0498:[c]1[c][c][c]c([c]1)[C][C][C]=O;141.0662:[C]1[C][C]N([C]1C(=[N])[O])[C]=O;142.0728:[C]1[C][C]N([C]1C(=[N])[O])[C]=O;151.0515:[C]1[C][C]N2[C]1[C]=N[C](C2=O)[O];153.0668:[C]1[C][C]N2[C]1[C]=N[C](C2=O)[O];168.0799:[C]1[C][C]N2[C]1[C]=NC([C])(C2=O)[O];169.0615:[C]1[C][C]N2[C]1C(=N[C](C2=O)[O])[O];170.0694:[C]1[C][C]N2[C]1C(=N[C](C2=O)[O])[O];170.0973:[C]1[C][C]N2[C]1C(=NC([C])([C]2)[O])[O];171.072:[C]1[C][C]N2[C]1C(=N[C](C2=O)[O])[O];172.073:[C]([C])[C]1C(=NC([C])(C([N]1)=O)[O])[O];206.1189:[c]1[c][c][c]c([c]1)[C][C](C(N([C])[C][C])=O)[O];215.1197:[c]1[c][c][c]c([c]1)[C][C](N=[C][C]2[C][C][C][N]2)[O];216.1032:[c]1[c][c][c]c([c]1)[C][C](C(N2[C][C][C][C]2)=O)[O];233.1292:[c]1[c][c][c]c([c]1)[C][C](N=C([C]2[C][C][C][N]2)[O])[O];234.132:[c]1[c][c][c]c([c]1)[C][C](N=C([C]2[C][C][C][N]2)[O])[O];243.1145:[c]1[c][c][c]c([c]1)[C]C2(C(N3[C][C][C][C]3[C]=N2)=O)[O] 260.116092372 CNP0435163 C14H16N2O3 58.0657:[C3H5N+2H]+H+;68.0498:[C4H7N-H]+;69.0567:[C4H7N]+;71.0363:[C3H3NO+H]+H+;77.0395:[C6H5]+;78.0419:[C6H5]+H+;79.0539:[C6H5+H]+H+;84.0446:[C4H5NO]+H+;85.0402:[C3H4N2O]+H+;86.0605:[C4H5NO+2H]+H+;87.0639:[C3H4N2O+2H]+H+;91.0551:[C7H7]+;92.0581:[C7H7]+H+;93.0706:[C7H7+H]+H+;95.0621:[C5H5N2+H]+H+;96.0461:[C5H7NO-H]+;97.0404:[C4H6N2O-H]+;97.0527:[C5H7NO]+;98.0479:[C4H6N2O]+;103.0547:[C8H6]+H+;104.0582:[C8H6+H]+H+;105.0707:[C8H6+2H]+H+;112.0402:[C5H6NO2]+;113.0357:[C4H4N2O2]+H+;114.0556:[C5H6NO2+H]+H+;115.0587:[C4H4N2O2+2H]+H+;123.056:[C6H6N2O]+H+;125.0715:[C6H6N2O+2H]+H+;126.0428:[C5H6N2O2]+;127.0487:[C5H6N2O2]+H+;128.0646:[C6H8NO2+H]+H+;129.0662:[C5H6N2O2+2H]+H+;131.0498:[C9H5O+H]+H+;141.0662:[C6H8N2O2]+H+;142.0728:[C6H8N2O2+H]+H+;151.0515:[C7H7N2O2]+;153.0668:[C7H7N2O2+H]+H+;168.0799:[C8H9N2O2+2H]+H+;169.0615:[C7H9N2O3]+;170.0694:[C7H9N2O3]+H+;170.0973:[C8H11N2O2+2H]+H+;171.072:[C7H9N2O3+H]+H+;172.073:[C7H9N2O3+2H]+H+;206.1189:[C12H13NO2+2H]+H+;215.1197:[C13H13N2O+H]+H+;216.1032:[C13H15NO2-H]+;233.1292:[C13H16N2O2]+H+;234.132:[C13H16N2O2+H]+H+;243.1145:[C14H14N2O2]+H+ UHFFFAOYSA VXNIFVLSWOZUNG 283.2208501451074 58.0657_4.6;68.0498_29.3;69.0567_5.3;71.0363_4.1;77.0395_4.4;78.0419_3.2;79.0539_3.1;84.0446_20.0;85.0402_4.7;86.0605_543.2;87.0639_15.6;91.0551_36.2;92.0581_2.5;93.0706_21.9;95.0621_4.1;96.0461_3.9;97.0404_6.9;97.0527_2.6;98.0479_21.9;103.0547_156.1;104.0582_10.0;105.0707_12.5;112.0402_8.7;113.0357_6.1;114.0556_118.6;115.0587_8.1;123.056_3.5;125.0715_6.9;126.0428_40.0;127.0487_3.6;128.0646_5.1;129.0662_6.9;131.0498_31.8;141.0662_9.4;142.0728_3.2;151.0515_8.1;153.0668_10.0;168.0799_5.7;169.0615_41.8;170.0694_231.0;170.0973_33.1;171.072_20.6;172.073_3.9;206.1189_2.5;215.1197_16.2;216.1032_9.4;233.1292_131.1;234.132_21.2;243.1145_3.4 49 67 385 385_CNP0435163 0.9511778115675956 0.7913561989724865 InChI=1S/C14H16N2O3/c1-10(2)9-16-12-6-4-3-5-11(12)13(18)15(7-8-17)14(16)19/h3-6,17H,1,7-9H2,2H3 1422.0;360.0;710.0;448.0;610.0;1070.0;653.0;753.0;1058.0;1422.0;1553.0;1058.0;1877.0;1977.0;710.0;610.0;1015.0;1001.0;1834.0;1158.0;2034.0;958.0;1877.0;1877.0;1977.0;2077.0;1158.0;958.0;2341.0;1101.0;1001.0;1058.0;1001.0;958.0;958.0;1201.0;1001.0;1113.0;1001.0;1001.0;1496.0;1101.0;1596.0;710.0;1553.0;970.0;610.0;710.0 2 58.0657:[C]([C])[C][n];68.0498:C(=[C])([C])[C][n];69.0567:C(=[C])([C])[C][n];71.0363:[C][C]nc=O;77.0395:[c]1[c][c][c][c][c]1;78.0419:[c]1[c][c][c][c][c]1;84.0446:[C](=[C])[C]nc=O;86.0605:[C]([C])[C]nc=O;91.0551:[c]1[c][c]c([c][c]1)[c];92.0581:[c]1[c][c][c]c([c]1)[n];94.0733:C(=[C])([C])[C]n[c][c];95.0621:C(=[C])([C])[C]n[c][c];96.0461:C(=[C])([C])[C]nc=O;97.0527:C(=[C])([C])[C]nc=O;103.0547:[C]([C]nc([n])=O)[O];104.0582:[c]1[c][c][c]c([c]1)n[C];112.0402:[C]([C]nc([c][c])=O)[O];113.0357:[C]([C]nc(n[C])=O)[O];114.0556:[C]([C]nc([c][c])=O)[O];115.0587:[C]([C]nc(n[C])=O)[O];119.073:[c]([c])c([c])n[C]C(=[C])[C];120.0813:[c]([c])c([c])n[C]C(=[C])[C];121.0846:[c]([c])c([c])n[C]C(=[C])[C];122.0898:[c]([c])c([c])n[C]C(=[C])[C];123.056:C(=[C])([C])[C]nc(n[C])=O;125.0715:C(=[C])([C])[C]nc(n[C])=O;128.0646:[c]([c])[c]c(n[C][C][O])=O;129.0662:[c]1[c][c][c]c([c]1)n[C][C]=[C];130.0643:[c]1[c][c][c]c([c]1)n[C][C]=[C];131.0498:[C]([C]n(c=O)c([n])=O)[O];131.0804:[c]1[c][c][c]c([c]1)n[C][C]=[C];141.0662:[C]([C]nc(n[C][C]=[C])=O)[O];142.0728:[C]([C]nc(n[C][C]=[C])=O)[O];151.0515:C(=[C])([C])[C]nc(n([C])c=O)=O;153.0668:C(=[C])([C])[C]nc(n([C])c=O)=O;168.0799:[C][C]n(c=O)c(n[C]C(=[C])[C])=O;169.0615:[C]([C]n(c=O)c(n[C][C]=[C])=O)[O];170.0694:[C]([C]n(c=O)c(n[C][C]=[C])=O)[O];170.0973:[C]([C]n([c])c(n[C]C(=[C])[C])=O)[O];171.072:[C]([C]n(c=O)c(n[C][C]=[C])=O)[O];171.1018:[C]([C]n([c])c(n[C]C(=[C])[C])=O)[O];172.073:[c]1[c][c]c(c([c]1)n[C]C(=[C])[C])c=O;188.1075:[c]1[c][c]c(c([c]1)n([C]C(=[C])[C])c=O)[c];215.1197:[c]1[c][c]c(c([c]1)n[C]C(=[C])[C])c(n[C][C])=O;233.1292:[c]1[c][c]c(c([c]1)n[C]C(=[C])[C])c(n[C][C][O])=O;234.132:[c]1[c][c]c(c([c]1)n[C]C(=[C])[C])c(n[C][C][O])=O;243.1145:[c]1[c][c]c2c([c]1)n([C]C(=[C])[C])c(n([C][C])c2=O)=O;244.0972:[c]1[c][c]c2c([c]1)n([C][C]=[C])c(n([C][C][O])c2=O)=O 260.116092372 CNP0207915 C14H16N2O3 58.0657:[C3H5N+2H]+H+;68.0498:[C4H7N-H]+;69.0567:[C4H7N]+;71.0363:[C3H3NO+H]+H+;77.0395:[C6H4]+H+;78.0419:[C6H4+H]+H+;84.0446:[C4H4NO+H]+H+;86.0605:[C4H5NO+2H]+H+;91.0551:[C7H4+2H]+H+;92.0581:[C6H4N+H]+H+;94.0733:[C6H7N]+H+;95.0621:[C6H7N+H]+H+;96.0461:[C5H7NO-H]+;97.0527:[C5H7NO]+;103.0547:[C3H5N2O2+H]+H+;104.0582:[C7H6N]+;112.0402:[C5H5NO2]+H+;113.0357:[C4H7N2O2-2H]+;114.0556:[C5H5NO2+2H]+H+;115.0587:[C4H7N2O2]+;119.073:[C8H9N]+;120.0813:[C8H9N]+H+;121.0846:[C8H9N+H]+H+;122.0898:[C8H9N+2H]+H+;123.056:[C6H9N2O-2H]+;125.0715:[C6H9N2O]+;128.0646:[C6H7NO2+2H]+H+;129.0662:[C9H8N-H]+;130.0643:[C9H8N]+;131.0498:[C4H5N2O3+H]+H+;131.0804:[C9H8N]+H+;141.0662:[C6H9N2O2]+;142.0728:[C6H9N2O2]+H+;151.0515:[C7H9N2O2-2H]+;153.0668:[C7H9N2O2]+;168.0799:[C8H10N2O2+H]+H+;169.0615:[C7H9N2O3]+;170.0694:[C7H9N2O3]+H+;170.0973:[C8H12N2O2+H]+H+;171.072:[C7H9N2O3+H]+H+;171.1018:[C8H12N2O2+2H]+H+;172.073:[C11H11NO-H]+;188.1075:[C12H11NO+2H]+H+;215.1197:[C13H14N2O]+H+;233.1292:[C13H16N2O2]+H+;234.132:[C13H16N2O2+H]+H+;243.1145:[C14H14N2O2]+H+;244.0972:[C13H13N2O3-H]+ UHFFFAOYSA IOQVDNZHHNZPMB 275.09871056900766 58.0657_4.6;68.0498_29.3;69.0567_5.3;71.0363_4.1;77.0395_4.4;78.0419_3.2;84.0446_20.0;86.0605_543.2;91.0551_36.2;92.0581_2.5;94.0733_2.7;95.0621_4.1;96.0461_3.9;97.0527_2.6;103.0547_156.1;104.0582_10.0;112.0402_8.7;113.0357_6.1;114.0556_118.6;115.0587_8.1;119.073_6.2;120.0813_999.0;121.0846_62.4;122.0898_3.0;123.056_3.5;125.0715_6.9;128.0646_5.1;129.0662_6.9;130.0643_2.8;131.0498_31.8;131.0804_2.7;141.0662_9.4;142.0728_3.2;151.0515_8.1;153.0668_10.0;168.0799_5.7;169.0615_41.8;170.0694_231.0;170.0973_33.1;171.072_20.6;171.1018_5.4;172.073_3.9;188.1075_9.4;215.1197_16.2;233.1292_131.1;234.132_21.2;243.1145_3.4;244.0972_4.1 48 67 385 385_CNP0207915 0.39589791255188284 0.7897928709990305 InChI=1S/C14H16N2O3/c17-13(16-9-14(18)19)7-3-4-10-8-15-12-6-2-1-5-11(10)12/h1-2,5-6,8,15H,3-4,7,9H2,(H,16,17)(H,18,19) 1573.0;1573.0;653.0;1225.0;1325.0;696.0;653.0;753.0;1773.0;1225.0;1672.0;1772.0;896.0;796.0;1291.0;1224.0;1773.0;708.0;708.0;808.0;908.0;1572.0;1572.0;1672.0;1772.0;1730.0;1530.0;1774.0;808.0;448.0;348.0;348.0;348.0;1774.0;1674.0;1585.0;1685.0;973.0;1225.0;1225.0;1073.0;1730.0;1173.0;1630.0;613.0;348.0;1685.0;2067.0;2167.0;360.0;1326.0 2 68.0498:[C]([C])[c][c][n];69.0567:[C]([C])[c][c][n];71.0363:[C]([C])C(=[N])[O];77.0395:[c]1[c][c][c][c][c]1;78.0419:[c]1[c][c][c][c][c]1;84.0446:[C]([C])C(=N[C])[O];86.0605:[C][C][C]C(=[N])[O];87.0639:[C][C][C]C(=[N])[O];91.0551:[c]1[c][c]c([c])[c][c]1;92.0581:[c]1[c][c][c]c([c]1)[n];94.0733:[C]([C])c1[c]n[c][c]1;95.0621:[C]([C])c1[c]n[c][c]1;96.0461:[C][C][C]C(=N[C])[O];97.0527:[C][C][C]C(=N[C])[O];103.0547:C([C])(=N[C][C][O])[O];104.0582:[c]1[c][c][c]c([c]1)n[c];105.0707:[c]1[c][c]c([c][C])[c][c]1;112.0402:[C]([C])[C]=N[C]C(=O)[O];113.0357:[C]([C])[C]=N[C]C(=O)[O];114.0556:[C]([C])[C]=N[C]C(=O)[O];115.0587:[C]([C])[C]=N[C]C(=O)[O];119.073:[C]([C])c1[c]nc([c][c])[c]1;120.0813:[C]([C][C])c1[c]n[c]c1[c];121.0846:[C]([C][C])c1[c]n[c]c1[c];122.0898:[C]([C][C])c1[c]n[c]c1[c];123.056:[C]([C][C]C(=[N])[O])[c][c][n];125.0715:[C]([C][C]C(=[N])[O])[c][c][n];127.0487:[c]1[c][c]c(c([C][C])[c])[c][c]1;128.0646:[C][C][C][C]=N[C]C(=O)[O];129.0662:[c]1[c][c]c2c([C])[c]nc2[c]1;130.0643:[c]1[c][c]c2c([C])[c]nc2[c]1;131.0498:[C]([C])C(=N[C]C(=O)[O])[O];131.0804:[c]1[c][c]c2c([C])[c]nc2[c]1;141.0662:[c]1[c][c]c(c([C][C][C])[c])[c][c]1;142.0728:[c]1[c][c]c(c([C][C][C])[c])[c][c]1;151.0515:[C]([C][C][C]=N[C]C(=O)[O])[c][c];153.0668:[C]([C][C][C]=N[C]C(=O)[O])[c][c];168.0799:[c]1[c][c]c2c([C][C][C][C])[c]nc2[c]1;169.0615:[C]([C][C]C(=N[C]C(=O)[O])[O])[c][c];170.0694:[C]([C][C]C(=N[C]C(=O)[O])[O])[c][c];170.0973:[c]1[c][c]c2c([C][C][C][C])[c]nc2[c]1;171.072:[c]1[c][c]c([c][C][C][C]C(=[N])[O])[c][c]1;171.1018:[c]1[c][c]c2c([C][C][C][C])[c]nc2[c]1;172.073:[c]1[c][c]c([c][C][C][C]C(=[N])[O])[c][c]1;188.1075:[c]1[c][c]c2c([C][C][C][C][O])[c]nc2[c]1;215.1197:[c]1[c][c]c2c([C][C][C]C(=N[C])[O])[c]nc2[c]1;216.1032:[c]1[c][c]c([c][C][C][C][C]=N[C]C(=O)[O])[c][c]1;233.1292:[C]([C][C]C(=N[C][C][O])[O])c1[c]nc([c][c])c1[c];234.132:[C]([C][C]C(=N[C][C][O])[O])c1[c]nc([c][c])c1[c];243.1145:[c]1[c][c]c2c([C][C][C][C]=N[C]C(=O)[O])[c]nc2[c]1;244.0972:[c]1[c][c]c(c([C][C][C]C(=N[C]C(=O)[O])[O])[c])[c][c]1 260.116092372 CNP0392276 C14H16N2O3 68.0498:[C4H6N]+;69.0567:[C4H6N]+H+;71.0363:[C3H5NO]+;77.0395:[C6H4]+H+;78.0419:[C6H4+H]+H+;84.0446:[C4H6NO]+;86.0605:[C4H7NO]+H+;87.0639:[C4H7NO+H]+H+;91.0551:[C7H4+2H]+H+;92.0581:[C6H5N]+H+;94.0733:[C6H6N+H]+H+;95.0621:[C6H6N+2H]+H+;96.0461:[C5H8NO-2H]+;97.0527:[C5H8NO-H]+;103.0547:[C4H6NO2+2H]+H+;104.0582:[C7H6N]+;105.0707:[C8H6+2H]+H+;112.0402:[C5H6NO2]+;113.0357:[C5H6NO2]+H+;114.0556:[C5H6NO2+H]+H+;115.0587:[C5H6NO2+2H]+H+;119.073:[C8H8N]+H+;120.0813:[C8H9N]+H+;121.0846:[C8H9N+H]+H+;122.0898:[C8H9N+2H]+H+;123.056:[C6H9N2O-2H]+;125.0715:[C6H9N2O]+;127.0487:[C10H9-2H]+;128.0646:[C6H8NO2+H]+H+;129.0662:[C9H8N-H]+;130.0643:[C9H8N]+;131.0498:[C5H8NO3]+H+;131.0804:[C9H8N]+H+;141.0662:[C11H11-2H]+;142.0728:[C11H11-H]+;151.0515:[C8H9NO2]+;153.0668:[C8H9NO2+H]+H+;168.0799:[C12H10N]+;169.0615:[C8H11NO3]+;170.0694:[C8H11NO3]+H+;170.0973:[C12H10N+H]+H+;171.072:[C11H11NO-2H]+;171.1018:[C12H10N+2H]+H+;172.073:[C11H11NO-H]+;188.1075:[C12H13NO]+H+;215.1197:[C13H14N2O]+H+;216.1032:[C13H12NO2+H]+H+;233.1292:[C13H15N2O2+H]+H+;234.132:[C13H15N2O2+2H]+H+;243.1145:[C14H14N2O2]+H+;244.0972:[C14H15NO3-H]+ UHFFFAOYSA GJEOYTHXLPOXHR 274.55525174445734 68.0498_29.3;69.0567_5.3;71.0363_4.1;77.0395_4.4;78.0419_3.2;84.0446_20.0;86.0605_543.2;87.0639_15.6;91.0551_36.2;92.0581_2.5;94.0733_2.7;95.0621_4.1;96.0461_3.9;97.0527_2.6;103.0547_156.1;104.0582_10.0;105.0707_12.5;112.0402_8.7;113.0357_6.1;114.0556_118.6;115.0587_8.1;119.073_6.2;120.0813_999.0;121.0846_62.4;122.0898_3.0;123.056_3.5;125.0715_6.9;127.0487_3.6;128.0646_5.1;129.0662_6.9;130.0643_2.8;131.0498_31.8;131.0804_2.7;141.0662_9.4;142.0728_3.2;151.0515_8.1;153.0668_10.0;168.0799_5.7;169.0615_41.8;170.0694_231.0;170.0973_33.1;171.072_20.6;171.1018_5.4;172.073_3.9;188.1075_9.4;215.1197_16.2;216.1032_9.4;233.1292_131.1;234.132_21.2;243.1145_3.4;244.0972_4.1 51 67 385 385_CNP0392276 0.4263559667321036 0.7807306622960676 InChI=1S/C11H20N2O3S/c14-7-6-13-5-1-4-12-10(15)2-8-17-9-3-11(13)16/h14H,1-9H2,(H,12,15) 1015.0;360.0;980.0;1013.0;577.0;720.0;620.0;653.0;1037.0;937.0;1037.0;1158.0;937.0;1058.0;753.0;1061.0;980.0;677.0;577.0;1421.0;1082.0;1037.0;937.0;720.0;1037.0;1137.0;620.0;1001.0;1001.0;1125.0;1025.0;1013.0;1013.0;925.0;796.0;677.0;696.0;796.0;796.0;677.0;1013.0;305.0;653.0;753.0 2 58.0657:[C][C][C][N];68.0498:[C][C][C]=N[C];69.0567:[C]([C])[N][C][C];71.0363:[C][C]C(=[N])[O];84.0446:[C][C]C(=N[C])[O];86.0605:[C][C]C(=N[C])[O];87.0639:[C]([C])[N][C][C][O];94.0733:[C]([C][C])N=[C][C][C];95.0621:[C]([C][C])N=[C][C][C];96.0461:[C][C][N]C([C][C])=O;97.0404:[C]([C][C][N])N=[C][O];97.0527:[C][C][N]C([C][C])=O;98.0479:[C]([C][C][N])N=[C][O];103.0547:[C]([C][N]C([C])=O)[O];105.0457:[C]([C][C][O])S[C];113.0357:[C]([C])N=[C][C][C][S];114.0556:[C]([C][N]C([C][C])=O)[O];115.0587:[C]([C][N]C([C][C])=O)[O];123.056:[C]([C][C]N([C][C])[C]=O)[N];125.0715:[C]([C][C][N])N=C([C][C])[O];126.0428:[C]([C][C])N=[C][C][C][S];127.0487:[C]([C][C])N=[C][C][C][S];128.0646:[C]([C]N([C])C([C][C])=O)[O];129.0662:[C]([C][C])N=[C][C][C][S];130.0643:[C]([C][C])N=[C][C][C][S];131.0498:[C]([C])N=C([C][C][S])[O];141.0662:[C]([C][C][N][C]=O)N=C([C])[O];142.0728:[C]([C][C][N][C]=O)N=C([C])[O];153.0668:[C]([C][C][N]C([C][C])=O)N=[C][O];168.0799:[C]([C][C][N]C([C][C])=O)N=C([C])[O];169.0615:[C]([C])N=[C][C][C]S[C][C][C]=O;170.0694:[C]([C])N=[C][C][C]S[C][C][C]=O;170.0973:[C]([C][C][N]C([C][C])=O)N=C([C])[O];171.072:[C]([C][C]N([C][C][O])[C]=O)N=[C][O];171.1018:[C]([C][C][N][C][C][O])N=C([C][C])[O];172.073:[C]([C][C]N([C][C][O])[C]=O)N=[C][O];188.1075:[C]([C][C]N([C][C][O])[C]=O)N=C([C])[O];188.1253:[C]([C][C]N([C][C][O])[C]=O)N=C([C])[O];206.1189:[C]([C][C][N][C][C][O])N=C([C][C][S])[O];215.1197:[C]([C][C][N][C][C])N=C([C][C]S[C][C])[O];216.1032:[C]1[C][C][N]C([C][C]S[C][C]C(=N1)[O])=O;233.1292:[C]([C][C][N][C][C][O])N=C([C][C]S[C][C])[O];234.132:[C]([C][C][N][C][C][O])N=C([C][C]S[C][C])[O];243.1145:[C]1[C][C]N([C][C])C([C][C]S[C][C]C(=N1)[O])=O 260.1194635 CNP0257217 C11H20N2O3S 58.0657:[C3H6N+H]+H+;68.0498:[C4H5N]+H+;69.0567:[C4H7N]+;71.0363:[C3H5NO]+;84.0446:[C4H7NO-H]+;86.0605:[C4H7NO]+H+;87.0639:[C4H9NO]+;94.0733:[C6H9N-H]+;95.0621:[C6H9N]+;96.0461:[C5H7NO-H]+;97.0404:[C4H7N2O-2H]+;97.0527:[C5H7NO]+;98.0479:[C4H7N2O-H]+;103.0547:[C4H7NO2+H]+H+;105.0457:[C4H7OS+H]+H+;113.0357:[C5H7NS]+;114.0556:[C5H9NO2-H]+;115.0587:[C5H9NO2]+;123.056:[C6H8N2O-H]+;125.0715:[C6H11N2O-2H]+;126.0428:[C6H9NS-H]+;127.0487:[C6H9NS]+;128.0646:[C6H11NO2-H]+;129.0662:[C6H9NS+H]+H+;130.0643:[C6H9NS+2H]+H+;131.0498:[C5H9NOS]+;141.0662:[C6H9N2O2]+;142.0728:[C6H9N2O2]+H+;153.0668:[C7H11N2O2-2H]+;168.0799:[C8H13N2O2-H]+;169.0615:[C8H11NOS]+;170.0694:[C8H11NOS]+H+;170.0973:[C8H13N2O2]+H+;171.072:[C7H12N2O3-H]+;171.1018:[C8H16N2O2-H]+;172.073:[C7H12N2O3]+;188.1075:[C8H14N2O3+H]+H+;188.1253:[C8H14N2O3+H]+H+;206.1189:[C8H16N2O2S+H]+H+;215.1197:[C10H18N2OS]+H+;216.1032:[C9H15N2O2S]+H+;233.1292:[C10H20N2O2S]+H+;234.132:[C10H20N2O2S+H]+H+;243.1145:[C11H18N2O2S]+H+ UHFFFAOYSA QJUYPLNHRZTQLP 271.4049612275835 58.0657_4.6;68.0498_29.3;69.0567_5.3;71.0363_4.1;84.0446_20.0;86.0605_543.2;87.0639_15.6;94.0733_2.7;95.0621_4.1;96.0461_3.9;97.0404_6.9;97.0527_2.6;98.0479_21.9;103.0547_156.1;105.0457_5.2;113.0357_6.1;114.0556_118.6;115.0587_8.1;123.056_3.5;125.0715_6.9;126.0428_40.0;127.0487_3.6;128.0646_5.1;129.0662_6.9;130.0643_2.8;131.0498_31.8;141.0662_9.4;142.0728_3.2;153.0668_10.0;168.0799_5.7;169.0615_41.8;170.0694_231.0;170.0973_33.1;171.072_20.6;171.1018_5.4;172.073_3.9;188.1075_9.4;188.1253_2.6;206.1189_2.5;215.1197_16.2;216.1032_9.4;233.1292_131.1;234.132_21.2;243.1145_3.4 44 67 385 385_CNP0257217 0.40950054648225975 0.7785352650858113 InChI=1S/C14H16N2O3/c17-13(5-6-14(18)19)15-8-7-10-9-16-12-4-2-1-3-11(10)12/h1-4,9,16H,5-8H2,(H,15,17)(H,18,19) 1530.0;1530.0;653.0;1225.0;1325.0;696.0;696.0;796.0;1773.0;1225.0;1629.0;1729.0;896.0;796.0;1248.0;713.0;1937.0;1773.0;708.0;708.0;808.0;908.0;1529.0;1629.0;1729.0;2037.0;1773.0;1573.0;1731.0;808.0;448.0;348.0;348.0;348.0;2039.0;1939.0;1585.0;1685.0;808.0;1225.0;1225.0;2068.0;1674.0;808.0;1574.0;1673.0;348.0;1685.0;2067.0;2167.0;360.0;1326.0 2 68.0498:[C][C][c][c][n];69.0567:[C][C][c][c][n];71.0363:[C][C]C(=[N])[O];77.0395:[c]1[c][c][c][c][c]1;78.0419:[c]1[c][c][c][c][c]1;84.0446:[C][C]C(=N[C])[O];86.0605:[C]([C])N=C([C])[O];87.0639:[C]([C])N=C([C])[O];91.0551:[c]1[c][c]c([c])[c][c]1;92.0581:[c]1[c][c][c]c([c]1)[n];94.0733:[C][C]c1[c]n[c][c]1;95.0621:[C][C]c1[c]n[c][c]1;96.0461:[C][C]C(=N[C][C])[O];97.0527:[C][C]C(=N[C][C])[O];103.0547:[C]([C]C(=[N])[O])[C][O];104.0582:[C]([C][C][O])C(=O)[O];105.0457:[C]([C]c1[c]n[c][c]1)[N];105.0707:[c]1[c][c]c([c][C])[c][c]1;112.0402:[C]([C][C]=N[C])C(=O)[O];113.0357:[C]([C][C]=N[C])C(=O)[O];114.0556:[C]([C][C]=N[C])C(=O)[O];115.0587:[C]([C][C]=N[C])C(=O)[O];119.073:[c]([c])c1[c]c([C][C])[c]n1;120.0813:[c]([c])c1[c]c([C][C])[c]n1;121.0846:[c]([c])c1[c]c([C][C])[c]n1;122.0898:[C]([C]c1[c]n[c]c1[c])[N];123.056:[C]([C][c][c][n])N=C([C])[O];125.0715:[C]([C][c][c][n])N=C([C])[O];127.0487:[c]1[c][c]c(c([C][C])[c])[c][c]1;128.0646:[C]([C][C]=N[C][C])C(=O)[O];129.0662:[c]1[c][c]c2c([C])[c]nc2[c]1;130.0643:[c]1[c][c]c2c([C])[c]nc2[c]1;131.0498:[C]([C]C(=N[C])[O])C(=O)[O];131.0804:[c]1[c][c]c2c([C])[c]nc2[c]1;141.0662:[c]1[c][c]c(c([C][C][N])[c])[c][c]1;142.0728:[c]1[c][c]c(c([C][C][N])[c])[c][c]1;151.0515:[C]([C][C]=N[C][C][c][c])C(=O)[O];153.0668:[C]([C][C]=N[C][C][c][c])C(=O)[O];168.0799:[c]1[c][c]c2c([C][C]N=[C])[c]nc2[c]1;169.0615:[C]([C]C(=N[C][C][c][c])[O])C(=O)[O];170.0694:[C]([C]C(=N[C][C][c][c])[O])C(=O)[O];170.0973:[C]([C]C(=N[C][C][c][c][n])[O])[C][O];171.072:[c]1[c][c]c(c([C][C]N=[C][O])[c])[c][c]1;171.1018:[c]1[c][c]c2c([C][C]N=[C])[c]nc2[c]1;172.073:[c]1[c][c]c(c([C][C]N=[C][O])[c])[c][c]1;188.1075:[c]1[c][c]c([c][C][C]N=C([C][C])[O])[c][c]1;215.1197:[c]1[c][c]c2c([C][C]N=C([C][C])[O])[c]nc2[c]1;216.1032:[c]1[c][c]c([c][C][C]N=[C][C][C]C(=O)[O])[c][c]1;233.1292:[c]([c])c1c([c])c([C][C]N=C([C][C][C][O])[O])[c]n1;234.132:[c]([c])c1c([c])c([C][C]N=C([C][C][C][O])[O])[c]n1;243.1145:[c]1[c][c]c2c([C][C]N=[C][C][C]C(=O)[O])[c]nc2[c]1;244.0972:[c]1[c][c]c(c([C][C]N=C([C][C]C(=O)[O])[O])[c])[c][c]1 260.116092372 CNP0314489 C14H16N2O3 68.0498:[C4H6N]+;69.0567:[C4H6N]+H+;71.0363:[C3H5NO]+;77.0395:[C6H4]+H+;78.0419:[C6H4+H]+H+;84.0446:[C4H6NO]+;86.0605:[C4H7NO]+H+;87.0639:[C4H7NO+H]+H+;91.0551:[C7H4+2H]+H+;92.0581:[C6H5N]+H+;94.0733:[C6H6N+H]+H+;95.0621:[C6H6N+2H]+H+;96.0461:[C5H8NO-2H]+;97.0527:[C5H8NO-H]+;103.0547:[C4H6NO2+2H]+H+;104.0582:[C4H6O3+H]+H+;105.0457:[C6H6N2-H]+;105.0707:[C8H6+2H]+H+;112.0402:[C5H6NO2]+;113.0357:[C5H6NO2]+H+;114.0556:[C5H6NO2+H]+H+;115.0587:[C5H6NO2+2H]+H+;119.073:[C8H8N]+H+;120.0813:[C8H8N+H]+H+;121.0846:[C8H8N+2H]+H+;122.0898:[C7H7N2+2H]+H+;123.056:[C6H9N2O-2H]+;125.0715:[C6H9N2O]+;127.0487:[C10H9-2H]+;128.0646:[C6H8NO2+H]+H+;129.0662:[C9H8N-H]+;130.0643:[C9H8N]+;131.0498:[C5H8NO3]+H+;131.0804:[C9H8N]+H+;141.0662:[C10H9N-2H]+;142.0728:[C10H9N-H]+;151.0515:[C8H9NO2]+;153.0668:[C8H9NO2+H]+H+;168.0799:[C11H9N2-H]+;169.0615:[C8H11NO3]+;170.0694:[C8H11NO3]+H+;170.0973:[C8H12N2O2+H]+H+;171.072:[C11H10NO-H]+;171.1018:[C11H9N2+H]+H+;172.073:[C11H10NO]+;188.1075:[C12H12NO+H]+H+;215.1197:[C13H14N2O]+H+;216.1032:[C13H12NO2+H]+H+;233.1292:[C13H15N2O2+H]+H+;234.132:[C13H15N2O2+2H]+H+;243.1145:[C14H14N2O2]+H+;244.0972:[C14H15NO3-H]+ UHFFFAOYSA FMXUSNAWMLGDCZ 270.6417765295771 68.0498_29.3;69.0567_5.3;71.0363_4.1;77.0395_4.4;78.0419_3.2;84.0446_20.0;86.0605_543.2;87.0639_15.6;91.0551_36.2;92.0581_2.5;94.0733_2.7;95.0621_4.1;96.0461_3.9;97.0527_2.6;103.0547_156.1;104.0582_10.0;105.0457_5.2;105.0707_12.5;112.0402_8.7;113.0357_6.1;114.0556_118.6;115.0587_8.1;119.073_6.2;120.0813_999.0;121.0846_62.4;122.0898_3.0;123.056_3.5;125.0715_6.9;127.0487_3.6;128.0646_5.1;129.0662_6.9;130.0643_2.8;131.0498_31.8;131.0804_2.7;141.0662_9.4;142.0728_3.2;151.0515_8.1;153.0668_10.0;168.0799_5.7;169.0615_41.8;170.0694_231.0;170.0973_33.1;171.072_20.6;171.1018_5.4;172.073_3.9;188.1075_9.4;215.1197_16.2;216.1032_9.4;233.1292_131.1;234.132_21.2;243.1145_3.4;244.0972_4.1 52 67 385 385_CNP0314489 0.4421871060161683 0.777844752729682 InChI=1S/C14H16N2O3/c1-9(17)16-13(14(18)19-2)7-10-8-15-12-6-4-3-5-11(10)12/h3-6,8,13,15H,7H2,1-2H3,(H,16,17) 360.0;2548.0;448.0;2648.0;696.0;1225.0;1325.0;796.0;696.0;796.0;1773.0;1225.0;1772.0;1672.0;1572.0;1161.0;1224.0;1773.0;708.0;708.0;808.0;908.0;1672.0;1772.0;1773.0;1573.0;808.0;448.0;348.0;348.0;348.0;853.0;753.0;1529.0;1585.0;1685.0;765.0;665.0;2068.0;665.0;2168.0;765.0;1148.0;1303.0;1685.0;2067.0;2167.0 2 68.0498:[c]([c])[c]n[c];69.0567:[c]([c])[c]n[c];71.0363:C([C])(=N[C])[O];77.0395:[c]1[c][c][c][c][c]1;78.0419:[c]1[c][c][c][c][c]1;84.0446:C([C])(=N[C][C])[O];86.0605:C([C])(=N[C][C])[O];87.0639:C([C])(=N[C][C])[O];91.0551:[c]1[c][c]c([c])[c][c]1;92.0581:[c]1[c][c][c]c([c]1)[n];94.0733:c1([C])[c]n[c]c1[c];96.0461:C([C])(=N[C][C][c])[O];97.0527:C([C])(=N[C][C][c])[O];103.0547:[C]([C])(C(=O)O[C])[N];104.0582:[c]1[c][c][c]c([c]1)n[c];105.0707:[c]1[c][c]c([c][C])[c][c]1;112.0402:C([C])(=N[C]([C])[C]=O)[O];113.0357:C([C])(=N[C]([C])[C]=O)[O];114.0556:C([C])(=N[C]([C])[C]=O)[O];115.0587:C([C])(=N[C]([C])[C]=O)[O];119.073:[c]([c])c1c([c])c([C])[c]n1;120.0813:[c]([c])c1c([c])c([C])[c]n1;123.056:C([C])(=N[C][C][c][c][n])[O];125.0715:C([C])(=N[C][C][c][c][n])[O];128.0646:[C]([C])=N[C]([C])C(=O)O[C];129.0662:[c]1[c][c]c2c([C])[c]nc2[c]1;130.0643:[c]1[c][c]c2c([C])[c]nc2[c]1;131.0498:C([C])(=N[C]C(=O)O[C])[O];131.0804:[c]1[c][c]c2c([C])[c]nc2[c]1;141.0662:[c]1[c][c]c2c([C][C])[c]nc2[c]1;142.0728:[c]1[c][c]c2c([C][C])[c]nc2[c]1;151.0515:c1([C][C]C(=O)O[C])[c]n[c][c]1;153.0668:C([C])(=N[C]([C][c][c][n])[C]=O)[O];168.0799:[C]([C])=N[C]([C][c][c][n])C(=O)O[C];169.0615:[c]1[c][c]c2c([C][C][C]=O)[c]nc2[c]1;170.0694:[c]1[c][c]c2c([C][C][C]=O)[c]nc2[c]1;170.0973:C([C])(=N[C]([C][c][c][n])[C]O[C])[O];171.072:[c]1[c][c]c2c([C][C][C]=O)[c]nc2[c]1;171.1018:C([C])(=N[C]([C][c][c][n])[C]O[C])[O];172.073:[c]1[c][c]c2c([C][C][C]=O)[c]nc2[c]1;188.1075:[c]1[c][c]c2c([C][C][C]O[C])[c]nc2[c]1;215.1197:[c]1[c][c]c2c([C][C]([C])N=C([C])[O])[c]nc2[c]1;216.1032:[c]1[c][c]c([c][C][C](C(=O)O[C])N=[C][C])[c][c]1;233.1292:[c]([c])c1c([c])c([C][C]([C]O[C])N=C([C])[O])[c]n1;234.132:[c]([c])c1c([c])c([C][C]([C]O[C])N=C([C])[O])[c]n1;243.1145:[c]1[c][c]c2c([C][C](C(=O)O[C])N=[C][C])[c]nc2[c]1;244.0972:[c]1[c][c]c2c([C][C](C(=O)O[C])N=[C][O])[c]nc2[c]1 260.116092372 CNP0071002 C14H16N2O3 68.0498:[C4H4N+H]+H+;69.0567:[C4H4N+2H]+H+;71.0363:[C3H5NO]+;77.0395:[C6H4]+H+;78.0419:[C6H4+H]+H+;84.0446:[C4H7NO-H]+;86.0605:[C4H7NO]+H+;87.0639:[C4H7NO+H]+H+;91.0551:[C7H4+2H]+H+;92.0581:[C6H5N]+H+;94.0733:[C6H5N+2H]+H+;96.0461:[C5H7NO-H]+;97.0527:[C5H7NO]+;103.0547:[C4H6NO2+2H]+H+;104.0582:[C7H6N]+;105.0707:[C8H6+2H]+H+;112.0402:[C5H6NO2]+;113.0357:[C5H6NO2]+H+;114.0556:[C5H6NO2+H]+H+;115.0587:[C5H6NO2+2H]+H+;119.073:[C8H7N+H]+H+;120.0813:[C8H7N+2H]+H+;123.056:[C6H9N2O-2H]+;125.0715:[C6H9N2O]+;128.0646:[C6H8NO2+H]+H+;129.0662:[C9H8N-H]+;130.0643:[C9H8N]+;131.0498:[C5H8NO3]+H+;131.0804:[C9H8N]+H+;141.0662:[C10H9N-2H]+;142.0728:[C10H9N-H]+;151.0515:[C8H8NO2]+H+;153.0668:[C7H8N2O2]+H+;168.0799:[C8H10N2O2+H]+H+;169.0615:[C11H8NO-H]+;170.0694:[C11H8NO]+;170.0973:[C8H12N2O2+H]+H+;171.072:[C11H8NO]+H+;171.1018:[C8H12N2O2+2H]+H+;172.073:[C11H8NO+H]+H+;188.1075:[C12H12NO+H]+H+;215.1197:[C13H12N2O+2H]+H+;216.1032:[C13H12NO2+H]+H+;233.1292:[C13H15N2O2+H]+H+;234.132:[C13H15N2O2+2H]+H+;243.1145:[C14H14N2O2]+H+;244.0972:[C13H13N2O3-H]+ UHFFFAOYSA XZECNVJPYDPBAM 270.4017341074039 68.0498_29.3;69.0567_5.3;71.0363_4.1;77.0395_4.4;78.0419_3.2;84.0446_20.0;86.0605_543.2;87.0639_15.6;91.0551_36.2;92.0581_2.5;94.0733_2.7;96.0461_3.9;97.0527_2.6;103.0547_156.1;104.0582_10.0;105.0707_12.5;112.0402_8.7;113.0357_6.1;114.0556_118.6;115.0587_8.1;119.073_6.2;120.0813_999.0;123.056_3.5;125.0715_6.9;128.0646_5.1;129.0662_6.9;130.0643_2.8;131.0498_31.8;131.0804_2.7;141.0662_9.4;142.0728_3.2;151.0515_8.1;153.0668_10.0;168.0799_5.7;169.0615_41.8;170.0694_231.0;170.0973_33.1;171.072_20.6;171.1018_5.4;172.073_3.9;188.1075_9.4;215.1197_16.2;216.1032_9.4;233.1292_131.1;234.132_21.2;243.1145_3.4;244.0972_4.1 47 67 385 385_CNP0071002 0.4393463774653243 0.7699825030994732 InChI=1S/C14H16N2O3/c1-9(17)16-8-10-7-12(16)14(18)15(2)11-5-3-4-6-13(11)19-10/h3-6,10,12H,7-8H2,1-2H3 1596.0;820.0;1013.0;405.0;1013.0;653.0;665.0;765.0;1013.0;1113.0;1213.0;1070.0;1551.0;1451.0;970.0;970.0;765.0;970.0;970.0;1070.0;1170.0;1551.0;1651.0;1170.0;970.0;1670.0;1570.0;708.0;1670.0;970.0;970.0;808.0;970.0;665.0;970.0;970.0;765.0;1070.0;1608.0;1170.0;1330.0;1496.0;1353.0;653.0;753.0 2 58.0657:[C]([C])[N][C];68.0498:[C]1[C][C][N][C]1;69.0567:[C]1[C][C][N][C]1;71.0363:C([C])([N][C])=O;77.0395:[c]1[c][c][c][c][c]1;78.0419:[c]1[c][c][c][c][c]1;84.0446:[C]1([C][C][N][C]1)[O];86.0605:[C]1([C][C][N][C]1)[O];87.0639:[C]1([C][C][N][C]1)[O];92.0581:[c]1[c][c]c([c][c]1)[N];94.0733:[C]([C])N1[C][C][C][C]1;95.0621:[C]([C])N1[C][C][C][C]1;96.0461:[C]1[C][C]([C]=O)[N][C]1;97.0527:[C]1[C][C]([C]=O)[N][C]1;104.0582:[c]1[c][c]c([c][c]1)[N][C];112.0402:[C]1([C][C]([C]=O)[N][C]1)[O];113.0357:[C]1([C][C]([C]=O)[N][C]1)[O];114.0556:[C]1([C][C]([C]=O)[N][C]1)[O];115.0587:[C]1([C][C]([C]=O)[N][C]1)[O];119.073:[c]1[c][c]c([c][c]1)N([C])[C];120.0813:[c]1[c][c]c([c][c]1)N([C])[C];123.056:[C]1[C][C](C([N][C])=O)[N][C]1;125.0715:[C]1[C][C](C([N][C])=O)[N][C]1;126.0428:C([C])([N][C]C([N][C])=O)=O;127.0487:C([C])([N][C]C([N][C])=O)=O;128.0646:C([C])(N1[C][C]([C][C]1)[O])=O;129.0662:C([C])([N][C]C([N][C])=O)=O;141.0662:[C]1([C][C](C([N][C])=O)[N][C]1)[O];142.0728:[C]1([C][C](C([N][C])=O)[N][C]1)[O];151.0515:[c]1[c][c]c(c([c]1)[O])N([C])[C]=O;153.0668:C([C])(N1[C][C][C][C]1C([N])=O)=O;168.0799:C([C])(N1[C][C][C][C]1C([N][C])=O)=O;169.0615:C([C])(N1[C][C]([C][C]1C([N])=O)[O])=O;170.0694:C([C])(N1[C][C]([C][C]1C([N])=O)[O])=O;170.0973:C([C])(N1[C][C][C][C]1C([N][C])=O)=O;171.072:C([C])(N1[C][C]([C][C]1C([N])=O)[O])=O;171.1018:[C]([C])N1[C][C]([C][C]1C([N][C])=O)[O];172.073:C([C])(N1[C][C]([C][C]1C([N])=O)[O])=O;188.1075:[c]1[c][c]c([c][c]1)N([C])C([C][C][C][C])=O;215.1197:[c]1[c][c]c(c([c]1)O[C]2[C][C]N([C]2)[C][C])[N][C];216.1032:[c]1[c][c][c]c([c]1)O[C]2[C][C]([C]=O)N([C]2)[C][C];233.1292:[c]1[c][c]c(c([c]1)O[C]2[C][C]N([C]2)C([C])=O)[N][C];234.132:[c]1[c][c]c(c([c]1)O[C]2[C][C]N([C]2)C([C])=O)[N][C];243.1145:[c]1[c][c]c([c][c]1)N([C])C([C]2[C][C][C]N2C([C])=O)=O;244.0972:[c]1[c][c]c2c([c]1)O[C]3[C][C](C([N]2)=O)N([C]3)C([C])=O 260.116092372 CNP0014820 C14H16N2O3 58.0657:[C3H5N+2H]+H+;68.0498:[C4H6N]+;69.0567:[C4H6N]+H+;71.0363:[C3H5NO]+;77.0395:[C6H4]+H+;78.0419:[C6H4+H]+H+;84.0446:[C4H6NO]+;86.0605:[C4H6NO+H]+H+;87.0639:[C4H6NO+2H]+H+;92.0581:[C6H4N+H]+H+;94.0733:[C6H9N-H]+;95.0621:[C6H9N]+;96.0461:[C5H6NO]+;97.0527:[C5H6NO]+H+;104.0582:[C7H7N-H]+;112.0402:[C5H6NO2]+;113.0357:[C5H6NO2]+H+;114.0556:[C5H6NO2+H]+H+;115.0587:[C5H6NO2+2H]+H+;119.073:[C8H7N+H]+H+;120.0813:[C8H7N+2H]+H+;123.056:[C6H9N2O-2H]+;125.0715:[C6H9N2O]+;126.0428:[C5H7N2O2-H]+;127.0487:[C5H7N2O2]+;128.0646:[C6H9NO2]+H+;129.0662:[C5H7N2O2+H]+H+;141.0662:[C6H9N2O2]+;142.0728:[C6H9N2O2]+H+;151.0515:[C8H7NO2+H]+H+;153.0668:[C7H9N2O2]+;168.0799:[C8H12N2O2]+;169.0615:[C7H9N2O3]+;170.0694:[C7H9N2O3]+H+;170.0973:[C8H12N2O2+H]+H+;171.072:[C7H9N2O3+H]+H+;171.1018:[C8H12N2O2+2H]+H+;172.073:[C7H9N2O3+2H]+H+;188.1075:[C12H13NO]+H+;215.1197:[C13H16N2O-H]+;216.1032:[C13H13NO2]+H+;233.1292:[C13H16N2O2]+H+;234.132:[C13H16N2O2+H]+H+;243.1145:[C14H16N2O2-H]+;244.0972:[C13H13N2O3-H]+ UHFFFAOYSA DGUPAIVSGOTCKF 267.668584688406 58.0657_4.6;68.0498_29.3;69.0567_5.3;71.0363_4.1;77.0395_4.4;78.0419_3.2;84.0446_20.0;86.0605_543.2;87.0639_15.6;92.0581_2.5;94.0733_2.7;95.0621_4.1;96.0461_3.9;97.0527_2.6;104.0582_10.0;112.0402_8.7;113.0357_6.1;114.0556_118.6;115.0587_8.1;119.073_6.2;120.0813_999.0;123.056_3.5;125.0715_6.9;126.0428_40.0;127.0487_3.6;128.0646_5.1;129.0662_6.9;141.0662_9.4;142.0728_3.2;151.0515_8.1;153.0668_10.0;168.0799_5.7;169.0615_41.8;170.0694_231.0;170.0973_33.1;171.072_20.6;171.1018_5.4;172.073_3.9;188.1075_9.4;215.1197_16.2;216.1032_9.4;233.1292_131.1;234.132_21.2;243.1145_3.4;244.0972_4.1 45 67 385 385_CNP0014820 0.4027956634335819 0.763991575028768 InChI=1S/C14H16N2O3/c1-8(2)15-13(18)11-12(17)9-6-4-5-7-10(9)16(3)14(11)19/h4-8,17H,1-3H3,(H,15,18) 613.0;360.0;708.0;405.0;708.0;696.0;653.0;753.0;1308.0;348.0;348.0;1058.0;1529.0;1629.0;2020.0;1060.0;753.0;1044.0;1044.0;1144.0;1244.0;1477.0;1639.0;696.0;1222.0;1322.0;1772.0;1977.0;1113.0;958.0;958.0;1496.0;1058.0;1596.0;1158.0;1213.0;1013.0;1170.0;653.0;753.0 2 58.0657:[C]([C])([C])[N];68.0498:[C]([C])([C])N=[C];69.0567:[C]([C])([C])N=[C];71.0363:[C]([C])N=[C][O];77.0395:[c]1[c][c][c][c][c]1;78.0419:[c]1[c][c][c][c][c]1;84.0446:[C]([C])N=C([c])[O];86.0605:[C]([C])([C])N=[C][O];87.0639:[C]([C])([C])N=[C][O];92.0581:[c]1[c][c][c]c([c]1)[n];94.0733:[c]([c][c])[c][c]n[C];95.0621:[c]([c][c])[c][c]n[C];96.0461:[c]([c])[c]n([C])c=O;97.0527:[C]([C])([C])N=C([c])[O];104.0582:[c]1[c][c][c]c([c]1)n[C];112.0402:[C]([C])N=C([c][c][O])[O];113.0357:[C]([C])N=C([c][c][O])[O];114.0556:[C]([C])N=C([c][c][O])[O];115.0587:[C]([C])N=C([c][c][O])[O];119.073:[c]1[c][c]c(c([c]1)n[C])[c];120.0813:[c]1[c][c][c]c([c]1)n([C])[c];128.0646:[C]([C])([C])N=C([c][c][O])[O];141.0662:[C]([C])([C])N=C([c]c([n])=O)[O];142.0728:[C]([C])([C])N=C([c]c([n])=O)[O];151.0515:[c]([c])c1[c]c([c]c(n1[C])=O)[O];153.0668:[C]([C])([C])N=C([c]c([c][c])[O])[O];168.0799:[C]([C])([C])N=C(c([c])c(n[C])=O)[O];169.0615:[C]([C])([C])N=C(c([c][O])c([n])=O)[O];170.0694:[C]([C])([C])N=C(c([c][O])c([n])=O)[O];170.0973:[C]([C])([C])N=C(c([c][O])[c]n[C])[O];171.072:[C]([C])([C])N=C(c([c][O])c([n])=O)[O];171.1018:[C]([C])([C])N=C(c([c][O])[c]n[C])[O];172.073:[C]([C])([C])N=C(c([c][O])c([n])=O)[O];188.1075:[c]1[c][c]c([c][c]1)[c][c]C(=N[C]([C])[C])[O];215.1197:[c]1[c][c]c(c([c]1)n[C])[c][c]C(=N[C]([C])[C])[O];216.1032:[c]1[c][c]c([c][c]1)[c]c(C(=N[C]([C])[C])[O])c=O;233.1292:[c]1[c][c]c(c([c]1)n[C])c([c]C(=N[C]([C])[C])[O])[O];234.132:[c]1[c][c]c(c([c]1)n[C])c([c]C(=N[C]([C])[C])[O])[O];243.1145:[c]1[c][c]c2c([c]1)n([C])c(c([c]2)C(=N[C]([C])[C])[O])=O;244.0972:[c]1[c][c]c2c([c]1)nc(c(c2[O])C(=N[C]([C])[C])[O])=O 260.116092372 CNP0345938 C14H16N2O3 58.0657:[C3H7N]+H+;68.0498:[C4H6N]+;69.0567:[C4H6N]+H+;71.0363:[C3H5NO]+;77.0395:[C6H4]+H+;78.0419:[C6H4+H]+H+;84.0446:[C4H5NO]+H+;86.0605:[C4H8NO]+;87.0639:[C4H8NO]+H+;92.0581:[C6H4N+H]+H+;94.0733:[C6H7N]+H+;95.0621:[C6H7N+H]+H+;96.0461:[C5H4NO+H]+H+;97.0527:[C5H8NO-H]+;104.0582:[C7H7N-H]+;112.0402:[C5H6NO2]+;113.0357:[C5H6NO2]+H+;114.0556:[C5H6NO2+H]+H+;115.0587:[C5H6NO2+2H]+H+;119.073:[C8H6N+2H]+H+;120.0813:[C8H7N+2H]+H+;128.0646:[C6H9NO2]+H+;141.0662:[C6H8N2O2]+H+;142.0728:[C6H8N2O2+H]+H+;151.0515:[C8H6NO2+2H]+H+;153.0668:[C8H9NO2+H]+H+;168.0799:[C8H10N2O2+H]+H+;169.0615:[C7H9N2O3]+;170.0694:[C7H9N2O3]+H+;170.0973:[C8H12N2O2+H]+H+;171.072:[C7H9N2O3+H]+H+;171.1018:[C8H12N2O2+2H]+H+;172.073:[C7H9N2O3+2H]+H+;188.1075:[C12H11NO+2H]+H+;215.1197:[C13H14N2O]+H+;216.1032:[C13H11NO2+2H]+H+;233.1292:[C13H16N2O2]+H+;234.132:[C13H16N2O2+H]+H+;243.1145:[C14H14N2O2]+H+;244.0972:[C13H13N2O3-H]+ UHFFFAOYSA VMLIMYHKBQUIGX 265.58596173113006 58.0657_4.6;68.0498_29.3;69.0567_5.3;71.0363_4.1;77.0395_4.4;78.0419_3.2;84.0446_20.0;86.0605_543.2;87.0639_15.6;92.0581_2.5;94.0733_2.7;95.0621_4.1;96.0461_3.9;97.0527_2.6;104.0582_10.0;112.0402_8.7;113.0357_6.1;114.0556_118.6;115.0587_8.1;119.073_6.2;120.0813_999.0;128.0646_5.1;141.0662_9.4;142.0728_3.2;151.0515_8.1;153.0668_10.0;168.0799_5.7;169.0615_41.8;170.0694_231.0;170.0973_33.1;171.072_20.6;171.1018_5.4;172.073_3.9;188.1075_9.4;215.1197_16.2;216.1032_9.4;233.1292_131.1;234.132_21.2;243.1145_3.4;244.0972_4.1 40 67 385 385_CNP0345938 0.39290232951796006 0.7572560524540893 InChI=1S/C14H16N2O3/c1-9(17)16-7-11-13(8-16)19-12-6-4-3-5-10(12)14(18)15(11)2/h3-6,11,13H,7-8H2,1-2H3 1561.0;820.0;970.0;405.0;970.0;653.0;708.0;808.0;796.0;696.0;796.0;1608.0;1508.0;1170.0;1013.0;1013.0;1013.0;1013.0;1113.0;1213.0;1508.0;1608.0;1608.0;1170.0;970.0;665.0;970.0;970.0;765.0;1013.0;708.0;1013.0;1013.0;808.0;1113.0;1651.0;1213.0;1330.0;1496.0;1353.0;653.0;753.0 2 58.0657:[C][C][N][C];68.0498:[C]1[C][N][C][C]1;69.0567:[C]1[C][N][C][C]1;71.0363:C([C])([N][C])=O;77.0395:[c]1[c][c][c][c][c]1;78.0419:[c]1[c][c][c][c][c]1;84.0446:C([C])(N([C])[C])=O;86.0605:C([C])(N([C])[C])=O;87.0639:C([C])(N([C])[C])=O;91.0551:[c]1[c][c]c([c][c]1)[C];94.0733:[C]([C])N1[C][C][C][C]1;95.0621:[C]1([C][N][C][C]1)[N][C];96.0461:[C]1[C]N([C][C]1)[C]=O;97.0527:[C]1[C]N([C][C]1)[C]=O;112.0402:[C]1[C]N([C][C]1[O])[C]=O;113.0357:[C]1[C]N([C][C]1[O])[C]=O;114.0556:[C]1[C]N([C][C]1[O])[C]=O;115.0587:[C]1[C]N([C][C]1[O])[C]=O;119.073:[c]1[c][c]c([c][c]1)[C][N][C];120.0813:[c]1[c][c]c([c][c]1)[C][N][C];122.0898:[C]([C])N1[C][C]([C][C]1)[N][C];123.056:C([C])(N1[C][C]([C][C]1)[N])=O;125.0715:C([C])(N1[C][C]([C][C]1)[N])=O;128.0646:C([C])(N1[C][C][C]([C]1)[O])=O;141.0662:C([C])(N1[C][C]([C]([C]1)[O])[N])=O;142.0728:C([C])(N1[C][C]([C]([C]1)[O])[N])=O;151.0515:[c]1[c][c]c(c([c]1)[O])C([N][C])=O;153.0668:C([C])(N1[C][C]([C][C]1)[N][C]=O)=O;168.0799:C([C])(N1[C][C]([C][C]1)N([C])[C]=O)=O;169.0615:C([C])(N1[C][C]([C]([C]1)[O])[N][C]=O)=O;170.0694:C([C])(N1[C][C]([C]([C]1)[O])[N][C]=O)=O;170.0973:C([C])(N1[C][C]([C][C]1)N([C])[C]=O)=O;171.072:C([C])(N1[C][C]([C]([C]1)[O])[N][C]=O)=O;171.1018:[C]([C])N1[C][C]([C]([C]1)[O])N([C])[C]=O;172.073:C([C])(N1[C][C]([C]([C]1)[O])[N][C]=O)=O;188.1075:[c]1[c][c]c([c][c]1)C(N([C])[C]([C])[C][C])=O;215.1197:[c]1[c][c][c]c([c]1)O[C]2[C]N([C][C]2[N][C])[C][C];216.1032:[c]1[c][c]c(c([c]1)O[C]2[C]N([C][C]2)[C][C])[C]=O;233.1292:[c]1[c][c][c]c([c]1)O[C]2[C]N([C][C]2[N][C])C([C])=O;234.132:[c]1[c][c][c]c([c]1)O[C]2[C]N([C][C]2[N][C])C([C])=O;243.1145:[c]1[c][c]c([c][c]1)C(N([C])[C]2[C]N([C][C]2)C([C])=O)=O;244.0972:[c]1[c][c]c2c([c]1)O[C]3[C]N([C][C]3[N]C2=O)C([C])=O 260.116092372 CNP0016107 C14H16N2O3 58.0657:[C3H5N+2H]+H+;68.0498:[C4H6N]+;69.0567:[C4H6N]+H+;71.0363:[C3H5NO]+;77.0395:[C6H4]+H+;78.0419:[C6H4+H]+H+;84.0446:[C4H7NO-H]+;86.0605:[C4H7NO]+H+;87.0639:[C4H7NO+H]+H+;91.0551:[C7H4+2H]+H+;94.0733:[C6H9N-H]+;95.0621:[C5H9N2-2H]+;96.0461:[C5H6NO]+;97.0527:[C5H6NO]+H+;112.0402:[C5H6NO2]+;113.0357:[C5H6NO2]+H+;114.0556:[C5H6NO2+H]+H+;115.0587:[C5H6NO2+2H]+H+;119.073:[C8H7N+H]+H+;120.0813:[C8H7N+2H]+H+;122.0898:[C7H12N2-2H]+;123.056:[C6H9N2O-2H]+;125.0715:[C6H9N2O]+;128.0646:[C6H9NO2]+H+;141.0662:[C6H9N2O2]+;142.0728:[C6H9N2O2]+H+;151.0515:[C8H7NO2+H]+H+;153.0668:[C7H9N2O2]+;168.0799:[C8H12N2O2]+;169.0615:[C7H9N2O3]+;170.0694:[C7H9N2O3]+H+;170.0973:[C8H12N2O2+H]+H+;171.072:[C7H9N2O3+H]+H+;171.1018:[C8H12N2O2+2H]+H+;172.073:[C7H9N2O3+2H]+H+;188.1075:[C12H13NO]+H+;215.1197:[C13H16N2O-H]+;216.1032:[C13H13NO2]+H+;233.1292:[C13H16N2O2]+H+;234.132:[C13H16N2O2+H]+H+;243.1145:[C14H16N2O2-H]+;244.0972:[C13H13N2O3-H]+ UHFFFAOYSA NUZPNMPBQNHOQR 263.2444958050295 58.0657_4.6;68.0498_29.3;69.0567_5.3;71.0363_4.1;77.0395_4.4;78.0419_3.2;84.0446_20.0;86.0605_543.2;87.0639_15.6;91.0551_36.2;94.0733_2.7;95.0621_4.1;96.0461_3.9;97.0527_2.6;112.0402_8.7;113.0357_6.1;114.0556_118.6;115.0587_8.1;119.073_6.2;120.0813_999.0;122.0898_3.0;123.056_3.5;125.0715_6.9;128.0646_5.1;141.0662_9.4;142.0728_3.2;151.0515_8.1;153.0668_10.0;168.0799_5.7;169.0615_41.8;170.0694_231.0;170.0973_33.1;171.072_20.6;171.1018_5.4;172.073_3.9;188.1075_9.4;215.1197_16.2;216.1032_9.4;233.1292_131.1;234.132_21.2;243.1145_3.4;244.0972_4.1 42 67 385 385_CNP0016107 0.40230274451551845 0.7506210764522 InChI=1S/C14H16N2O3/c1-19-8-2-3-11-10(6-8)9-4-5-15-12(7-13(17)18)14(9)16-11/h2-3,6,12,15-16H,4-5,7H2,1H3,(H,17,18) 1144.0;1144.0;1044.0;1113.0;1785.0;1773.0;1056.0;1256.0;1539.0;1673.0;1573.0;1573.0;1156.0;1056.0;796.0;1877.0;1977.0;2141.0;1056.0;796.0;696.0;1977.0;2077.0;1672.0;1772.0;1156.0;1056.0;2121.0;1156.0;1256.0;1672.0;1877.0;1013.0;1013.0;2241.0;1325.0;808.0;1101.0;1001.0;1001.0;808.0;753.0;1058.0;348.0;1396.0;1596.0;2167.0;360.0;460.0 2 58.0657:[C]([C])[N][C];68.0498:[C]([C])[N][C][C];69.0567:[C]([C])[N][C][C];71.0363:[C]([C][C]=O)[N];77.0395:[c]1[c][c][c][c][c]1;78.0419:[C]1[C][c][c][C][N]1;84.0446:[C]([C][C]=O)[N][C];86.0605:[C]([C][C]=O)[N][C];87.0639:[C]([C][C][O])[N][C];92.0581:[C]1[C][c][c][C]([C])[N]1;94.0733:[C]1[C][c][c][C]([C])[N]1;95.0621:[C]1[C][c]c([C][N]1)[n];96.0461:[C]([C])[N][C][C][C]=O;97.0527:[C]([C])[N][C][C][C]=O;103.0547:[C]([C]C(=O)[O])[N][C];104.0582:[C][C]c1[c]c([c])n[c]1;105.0457:[C]([C]c1[c][c]n[c]1)[N];112.0402:[C]([C]C(=O)[O])[c]n[c];113.0357:[c]1[c][c][c]c2[c][c]nc12;114.0556:[C]([C])[N][C][C]C(=O)[O];115.0587:[C]([C])[N][C][C]C(=O)[O];119.073:[C][C]c1c([c])c([c])n[c]1;120.0813:[C][C]c1c([c])c([c])n[c]1;121.0846:[C]1[C]c2[c][c]nc2[C][N]1;122.0898:[C]1[C]c2[c][c]nc2[C][N]1;126.0428:[c]1[c][c][c]c2c([C])[c]nc12;127.0487:[c]1[c][c][c]c2c([C])[c]nc12;128.0646:[C]([C]C(=O)[O])([c][c])[N][C];129.0662:[c]1[c][c][c]c2c([C])[c]nc12;130.0643:[c]1[c][c][c]c2c([C])[c]nc12;131.0498:[C]1[C]c2[c]c([c])nc2[C][N]1;131.0804:[c]([c])c1c([c])c([C][C])[c]n1;141.0662:[c]1[c][c][c]c2c([C][C])[c]nc12;142.0728:[c]1[c][c][c]c2c([C][C])[c]nc12;151.0515:[c]([c])[c]n[c][C]([C]C(=O)[O])[N];153.0668:[C]1[C][c]c([C]([C]C(=O)[O])[N]1)[n];168.0799:[c]1[c][c][c]c2c3[C][C][N][C]c3nc12;169.0615:[c]1[c]c([c]c2[c]c([C][C])nc12)O[C];170.0694:[c]1[c]c([c]c2[c]c([C][C])nc12)O[C];171.072:[c]1[c]c([c]c2[c]c([C][C])nc12)O[C];171.1018:[c]1[c][c][c]c2c3[C][C][N][C]c3nc12;172.073:[c]1[c]c([c]c2c([C][C])[c]nc12)O[C];188.1075:[c]1[c]c([c]c2c([C][C])c([C])nc12)O[C];215.1197:[c]1[c]c([c]c2c3[C][C][N][C]([C])c3nc12)O[C];216.1032:[c]1[c]c([c]c2c([C])c([C][C][C][O])nc12)O[C];233.1292:[c]1[c]c([c]c2c([C])c([C]([C][C][O])[N])nc12)O[C];234.132:[C]1[C]c2c([c][c]O[C])c([c])nc2[C]([C][C][O])[N]1;243.1145:[c]1[c]c([c]c2c3[C][C][N][C]([C][C]=O)c3nc12)O[C];244.0972:[c]1[c]c([c]c2c3[C][C][N][C]([C]C(=O)[O])c3nc12)[O] 260.116092372 CNP0274959 C14H16N2O3 58.0657:[C3H6N+H]+H+;68.0498:[C4H7N-H]+;69.0567:[C4H7N]+;71.0363:[C3H3NO+H]+H+;77.0395:[C6H2+2H]+H+;78.0419:[C5H6N-2H]+;84.0446:[C4H5NO]+H+;86.0605:[C4H5NO+2H]+H+;87.0639:[C4H7NO+H]+H+;92.0581:[C6H7N-H]+;94.0733:[C6H7N]+H+;95.0621:[C5H7N2]+;96.0461:[C5H7NO-H]+;97.0527:[C5H7NO]+;103.0547:[C4H7NO2+H]+H+;104.0582:[C7H6N]+;105.0457:[C6H6N2-H]+;112.0402:[C5H5NO2]+H+;113.0357:[C8H3N]+;114.0556:[C5H9NO2-H]+;115.0587:[C5H9NO2]+;119.073:[C8H7N+H]+H+;120.0813:[C8H7N+2H]+H+;121.0846:[C7H7N2+H]+H+;122.0898:[C7H7N2+2H]+H+;126.0428:[C9H5N-H]+;127.0487:[C9H5N]+;128.0646:[C6H7NO2+2H]+H+;129.0662:[C9H5N+H]+H+;130.0643:[C9H5N+2H]+H+;131.0498:[C8H8N2-H]+;131.0804:[C9H8N]+H+;141.0662:[C10H7N]+;142.0728:[C10H7N]+H+;151.0515:[C7H8N2O2-H]+;153.0668:[C7H10N2O2-H]+;168.0799:[C11H9N2-H]+;169.0615:[C11H8NO-H]+;170.0694:[C11H8NO]+;171.072:[C11H8NO]+H+;171.1018:[C11H9N2+H]+H+;172.073:[C11H11NO-H]+;188.1075:[C12H12NO+H]+H+;215.1197:[C13H14N2O]+H+;216.1032:[C13H13NO2]+H+;233.1292:[C13H14N2O2+2H]+H+;234.132:[C13H15N2O2+2H]+H+;243.1145:[C14H14N2O2]+H+;244.0972:[C13H13N2O3-H]+ UHFFFAOYSA WGEZCJVHMGEZOR 260.937982827503 58.0657_4.6;68.0498_29.3;69.0567_5.3;71.0363_4.1;77.0395_4.4;78.0419_3.2;84.0446_20.0;86.0605_543.2;87.0639_15.6;92.0581_2.5;94.0733_2.7;95.0621_4.1;96.0461_3.9;97.0527_2.6;103.0547_156.1;104.0582_10.0;105.0457_5.2;112.0402_8.7;113.0357_6.1;114.0556_118.6;115.0587_8.1;119.073_6.2;120.0813_999.0;121.0846_62.4;122.0898_3.0;126.0428_40.0;127.0487_3.6;128.0646_5.1;129.0662_6.9;130.0643_2.8;131.0498_31.8;131.0804_2.7;141.0662_9.4;142.0728_3.2;151.0515_8.1;153.0668_10.0;168.0799_5.7;169.0615_41.8;170.0694_231.0;171.072_20.6;171.1018_5.4;172.073_3.9;188.1075_9.4;215.1197_16.2;216.1032_9.4;233.1292_131.1;234.132_21.2;243.1145_3.4;244.0972_4.1 49 67 385 385_CNP0274959 0.3986373020587231 0.7332450751955737 InChI=1S/C14H16N2O3/c1-9(2)16-14(18)11-7-5-4-6-10(11)12(15-16)8-13(17)19-3/h4-7,9H,8H2,1-3H3 468.0;843.0;1354.0;448.0;1254.0;859.0;696.0;796.0;611.0;1309.0;511.0;611.0;1509.0;1201.0;2099.0;1999.0;1061.0;1309.0;959.0;1509.0;1999.0;958.0;2199.0;1058.0;1059.0;1113.0;1013.0;1266.0;1001.0;1001.0;1156.0;1056.0;1439.0;1044.0;1044.0;1539.0;1144.0;1091.0;696.0;1191.0;1124.0;1291.0;1303.0;1236.0;653.0;753.0 2 58.0657:[C]([C])([C])[n];68.0498:[C]([C])([C])n[c];69.0567:[C]([C])([C])n[c];71.0363:[C]([C])nc=O;77.0395:[c]1[c][c][c][c][c]1;78.0419:[c]1[c][c][c][c][c]1;84.0446:[C]([C])([C])nc=O;85.0402:[C]([C])n(c=O)[n];86.0605:[C]([C])([C])nc=O;87.0639:[C]([C])([C])nc=O;91.0551:[c]1[c][c]c([c][c]1)[c];95.0621:[C]([C])([C])nn[c][C];96.0461:[C]([C])([C])nc([c])=O;97.0527:[C]([C])([C])nc([c])=O;98.0479:[C]([C])([C])n(c=O)[n];103.0547:[c]1[c][c]c([c][c]1)[c][C];104.0582:[c]1[c][c]c([c][c]1)[c][n];105.0707:[c]1[c][c]c([c][c]1)[c][C];112.0402:c([C]C(=O)O[C])([c])[n];113.0357:[c]([C]C(=O)O[C])n[n];114.0556:c([C]C(=O)O[C])([c])[n];115.0587:[c]([C]C(=O)O[C])n[n];119.073:[c]1[c][c]c([c][c]1)c([C])[n];123.056:[C]([C])([C])nn[c][C][C]=O;125.0715:[C]([C])([C])nn[c][C][C]=O;131.0498:[c]1[c][c]c(c([c]1)c=O)[c][C];141.0662:[C]([C])nn[c][C]C(=O)O[C];142.0728:[C]([C])nn[c][C]C(=O)O[C];151.0515:[C]([C])([C])n(c=O)n[c][C][C]=O;153.0668:[C]([C])([C])n(c=O)n[c][C][C]=O;168.0799:[C]([C])([C])n(c=O)n[c][C][C]O[C];169.0615:[C]([C])n(c=O)n[c][C]C(=O)O[C];170.0694:[C]([C])n(c=O)n[c][C]C(=O)O[C];170.0973:[C]([C])([C])n(c=O)n[c][C][C]O[C];171.072:[C]([C])n(c=O)n[c][C]C(=O)O[C];171.1018:[c]1[c][c]c2c([c]1)[c]n([C]([C])[C])n[c]2;172.073:[c]1[c][c]c2c([c]1)c(n([C][C])n[c]2)=O;187.1238:[c]1[c][c]c2c([c]1)[c]n([C]([C])[C])nc2[C];188.1075:[c]1[c][c]c(c([c]1)c(n[C]([C])[C])=O)[c][C];188.1253:[c]1[c][c]c2c([c]1)[c]n([C]([C])[C])nc2[C];215.1197:[c]1[c][c]c2c([c]1)c(n([C]([C])[C])nc2[C][C])=O;216.1032:[c]1[c][c]c(c([c]1)c(n[C]([C])[C])=O)[c][C][C]=O;233.1292:[c]1[c][c]c([c][c]1)c([C]C(=O)O[C])nn[C]([C])[C];234.132:[c]1[c][c]c([c][c]1)c([C]C(=O)O[C])nn[C]([C])[C];243.1145:[c]1[c][c]c2c([c]1)c(n([C]([C])[C])nc2[C][C]O[C])=O;244.0972:[c]1[c][c]c2c([c]1)c(n([C][C])nc2[C]C(=O)O[C])=O 260.116092372 CNP0399999 C14H16N2O3 58.0657:[C3H7N]+H+;68.0498:[C4H7N-H]+;69.0567:[C4H7N]+;71.0363:[C3H4NO]+H+;77.0395:[C6H4]+H+;78.0419:[C6H4+H]+H+;84.0446:[C4H7NO-H]+;85.0402:[C3H4N2O]+H+;86.0605:[C4H7NO]+H+;87.0639:[C4H7NO+H]+H+;91.0551:[C7H4+2H]+H+;95.0621:[C5H9N2-2H]+;96.0461:[C5H7NO-H]+;97.0527:[C5H7NO]+;98.0479:[C4H7N2O-H]+;103.0547:[C8H6]+H+;104.0582:[C7H4N+H]+H+;105.0707:[C8H6+2H]+H+;112.0402:[C5H5NO2]+H+;113.0357:[C4H5N2O2]+;114.0556:[C5H5NO2+2H]+H+;115.0587:[C4H5N2O2+H]+H+;119.073:[C8H6N+2H]+H+;123.056:[C6H8N2O-H]+;125.0715:[C6H8N2O]+H+;131.0498:[C9H6O]+H+;141.0662:[C6H9N2O2]+;142.0728:[C6H9N2O2]+H+;151.0515:[C7H8N2O2-H]+;153.0668:[C7H8N2O2]+H+;168.0799:[C8H12N2O2]+;169.0615:[C7H9N2O3]+;170.0694:[C7H9N2O3]+H+;170.0973:[C8H12N2O2+H]+H+;171.072:[C7H9N2O3+H]+H+;171.1018:[C11H11N2]+;172.073:[C10H8N2O]+;187.1238:[C12H13N2+H]+H+;188.1075:[C12H13NO]+H+;188.1253:[C12H13N2+2H]+H+;215.1197:[C13H12N2O+2H]+H+;216.1032:[C13H12NO2+H]+H+;233.1292:[C13H16N2O2]+H+;234.132:[C13H16N2O2+H]+H+;243.1145:[C14H16N2O2-H]+;244.0972:[C13H13N2O3-H]+ UHFFFAOYSA FTWSOKFPLTVJKV 254.89757327899636 58.0657_4.6;68.0498_29.3;69.0567_5.3;71.0363_4.1;77.0395_4.4;78.0419_3.2;84.0446_20.0;85.0402_4.7;86.0605_543.2;87.0639_15.6;91.0551_36.2;95.0621_4.1;96.0461_3.9;97.0527_2.6;98.0479_21.9;103.0547_156.1;104.0582_10.0;105.0707_12.5;112.0402_8.7;113.0357_6.1;114.0556_118.6;115.0587_8.1;119.073_6.2;123.056_3.5;125.0715_6.9;131.0498_31.8;141.0662_9.4;142.0728_3.2;151.0515_8.1;153.0668_10.0;168.0799_5.7;169.0615_41.8;170.0694_231.0;170.0973_33.1;171.072_20.6;171.1018_5.4;172.073_3.9;187.1238_13.1;188.1075_9.4;188.1253_2.6;215.1197_16.2;216.1032_9.4;233.1292_131.1;234.132_21.2;243.1145_3.4;244.0972_4.1 46 67 385 385_CNP0399999 0.3862916131924607 0.732780317081625 InChI=1S/C14H16N2O3/c1-18-11-2-3-13-12(8-11)10(9-15-13)4-5-16-6-7-19-14(16)17/h2-3,8-9,15H,4-7H2,1H3 1101.0;1213.0;1113.0;1013.0;1785.0;1572.0;1056.0;1013.0;1013.0;1529.0;1629.0;1729.0;1268.0;1168.0;1201.0;1572.0;1934.0;1890.0;448.0;348.0;348.0;1529.0;1629.0;1729.0;2034.0;1990.0;908.0;808.0;1324.0;708.0;808.0;1574.0;908.0;765.0;665.0;1889.0;1325.0;1213.0;2036.0;1013.0;1070.0;1225.0;1890.0;1989.0;1990.0;765.0;1786.0;665.0;765.0;820.0;460.0 2 58.0657:[C]([C])[N][C];68.0498:[C]([C])[N][C][C];69.0567:[C]([C])[N][C][C];71.0363:[C]([C])[N][C]=O;77.0395:[c]1[c][c][c][c][c]1;78.0419:c1([C])[c]n[c][c]1;84.0446:[C]([C])N([C])[C]=O;86.0605:[C]([C])[N][C][C][O];87.0639:[C]([C])[N][C][C][O];92.0581:[C][C]c1[c]n[c][c]1;94.0733:[C][C]c1[c]n[c][c]1;95.0621:[C][C]c1[c]n[c][c]1;96.0461:[C]([C])N([C][C])[C]=O;97.0527:[C]([C])N([C][C])[C]=O;103.0547:[C]([C])[N]C(=O)O[C];104.0582:[c]([c])c1[c]c([C])[c]n1;105.0457:[C]([C]c1[c]n[c][c]1)[N];112.0402:[C]([C][c][c])[N]C(=O)[O];113.0357:[C]([C])N1[C][C]OC1=O;114.0556:[C]([C])N1[C][C]OC1=O;115.0587:[C]([C])N1[C][C]OC1=O;119.073:[C][C]c1[c]nc([c])c1[c];120.0813:[C][C]c1[c]nc([c])c1[c];121.0846:[C][C]c1[c]nc([c])c1[c];122.0898:[C]([C]c1[c]nc([c])[c]1)[N];125.0715:[C]([C][c][c][n])[N][C][C][O];126.0428:[c]1[c][c][c]c2c([C])[c]nc12;127.0487:[c]1[c][c][c]c2c([C])[c]nc12;128.0646:[C]([C][c])N1[C][C]OC1=O;129.0662:[c]1[c][c][c]c2c([C])[c]nc12;130.0643:[c]1[c][c][c]c2c([C])[c]nc12;131.0498:[c]1[c]c([c]c([c][c])[c]1)O[C];131.0804:[c]1[c][c][c]c2c([C])[c]nc12;141.0662:[c]1[c][c][c]c2c([C][C])[c]nc12;142.0728:[c]1[c][c][c]c2c([C][C])[c]nc12;151.0515:[C]([C]c1[c]n[c][c]1)[N]C(=O)[O];153.0668:[C]([C][c][c][n])N1[C][C]OC1=O;168.0799:[c]1[c][c][c]c2c([C][C][N][C])[c]nc12;171.072:[c]1[c]c([c]c(c([C][C][N])[c])[c]1)O[C];171.1018:[c]1[c][c][c]c2c([C][C][N][C])[c]nc12;172.073:[c]1[c]c([c]c2c([C][C][N])[c]nc12)[O];187.1238:[c]1[c][c][c]c2c([C][C][N][C][C])[c]nc12;188.1075:[c]1[c]c([c]c([c][C][C][N][C][C])[c]1)O[C];205.1352:[C]([C]c1[c]nc([c])c1[c][c]O[C])[N][C][C];206.1189:[c]1[c]c([c]c([c][C][C][N][C][C][O])[c]1)O[C];215.1197:[c]1[c]c([c]c2c([C][C][N][C][C])[c]nc12)O[C];216.1032:[c]1[c][c][c]c(c([C][C]N2[C][C]OC2=O)[c])[c]1;233.1292:[c]1[c]c([c]c2c([C][C][N][C][C][O])[c]nc12)O[C];234.132:[c]1[c]c([c]c2c([C][C][N][C][C][O])[c]nc12)O[C];243.1145:[c]1[c]c([c]c2c([C][C]N([C][C])[C]=O)[c]nc12)O[C];244.0972:[c]1[c]c([c]c2c([C][C]N3[C][C]OC3=O)[c]nc12)[O] 260.116092372 CNP0363395 C14H16N2O3 58.0657:[C3H6N+H]+H+;68.0498:[C4H8N-2H]+;69.0567:[C4H8N-H]+;71.0363:[C3H4NO]+H+;77.0395:[C6H2+2H]+H+;78.0419:[C5H4N]+;84.0446:[C4H6NO]+;86.0605:[C4H8NO]+;87.0639:[C4H8NO]+H+;92.0581:[C6H6N]+;94.0733:[C6H6N+H]+H+;95.0621:[C6H6N+2H]+H+;96.0461:[C5H8NO-2H]+;97.0527:[C5H8NO-H]+;103.0547:[C4H6NO2+2H]+H+;104.0582:[C7H6N]+;105.0457:[C6H6N2-H]+;112.0402:[C5H5NO2]+H+;113.0357:[C5H8NO2-H]+;114.0556:[C5H8NO2]+;115.0587:[C5H8NO2]+H+;119.073:[C8H8N]+H+;120.0813:[C8H8N+H]+H+;121.0846:[C8H8N+2H]+H+;122.0898:[C7H7N2+2H]+H+;125.0715:[C6H10N2O-H]+;126.0428:[C9H6N-2H]+;127.0487:[C9H6N-H]+;128.0646:[C6H8NO2+H]+H+;129.0662:[C9H6N]+H+;130.0643:[C9H6N+H]+H+;131.0498:[C9H7O]+;131.0804:[C9H6N+2H]+H+;141.0662:[C10H8N-H]+;142.0728:[C10H8N]+;151.0515:[C7H6N2O2]+H+;153.0668:[C7H10N2O2-H]+;168.0799:[C11H10N2-2H]+;171.072:[C11H11NO-2H]+;171.1018:[C11H10N2]+H+;172.073:[C10H9N2O-H]+;187.1238:[C12H12N2+2H]+H+;188.1075:[C12H14NO]+;205.1352:[C12H15N2O+H]+H+;206.1189:[C12H14NO2+H]+H+;215.1197:[C13H16N2O-H]+;216.1032:[C13H11NO2+2H]+H+;233.1292:[C13H16N2O2]+H+;234.132:[C13H16N2O2+H]+H+;243.1145:[C14H16N2O2-H]+;244.0972:[C13H13N2O3-H]+ UHFFFAOYSA AKBXFRVVQCIDHE 254.73600967711928 58.0657_4.6;68.0498_29.3;69.0567_5.3;71.0363_4.1;77.0395_4.4;78.0419_3.2;84.0446_20.0;86.0605_543.2;87.0639_15.6;92.0581_2.5;94.0733_2.7;95.0621_4.1;96.0461_3.9;97.0527_2.6;103.0547_156.1;104.0582_10.0;105.0457_5.2;112.0402_8.7;113.0357_6.1;114.0556_118.6;115.0587_8.1;119.073_6.2;120.0813_999.0;121.0846_62.4;122.0898_3.0;125.0715_6.9;126.0428_40.0;127.0487_3.6;128.0646_5.1;129.0662_6.9;130.0643_2.8;131.0498_31.8;131.0804_2.7;141.0662_9.4;142.0728_3.2;151.0515_8.1;153.0668_10.0;168.0799_5.7;171.072_20.6;171.1018_5.4;172.073_3.9;187.1238_13.1;188.1075_9.4;205.1352_2.9;206.1189_2.5;215.1197_16.2;216.1032_9.4;233.1292_131.1;234.132_21.2;243.1145_3.4;244.0972_4.1 51 67 385 385_CNP0363395 0.39103361561926575 0.7315726128471606 InChI=1S/C14H16N2O3/c1-8(15-9(2)17)7-11-10-5-3-4-6-12(10)16-13(11)14(18)19/h3-6,8,16H,7H2,1-2H3,(H,15,17)(H,18,19) 1061.0;360.0;708.0;448.0;708.0;696.0;1225.0;1325.0;796.0;348.0;348.0;1773.0;1225.0;1584.0;1584.0;1672.0;1572.0;1573.0;1573.0;1773.0;1530.0;796.0;1673.0;1773.0;896.0;796.0;1630.0;696.0;796.0;896.0;1838.0;1938.0;1529.0;1685.0;1685.0;1225.0;1225.0;1585.0;1673.0;961.0;1673.0;1685.0;1148.0;1785.0;1325.0;348.0;2067.0;2167.0 2 58.0657:[C]([C])([C])[N];68.0498:[C]([C])N=[C][C];69.0567:[C]([C])N=[C][C];71.0363:C([C])(=N[C])[O];77.0395:[c]1[c][c][c][c][c]1;78.0419:[c]1[c][c][c][c][c]1;84.0446:[C]([C])N=C([C])[O];86.0605:[C]([C])N=C([C])[O];87.0639:[C]([C])N=C([C])[O];91.0551:[c]1[c][c]c([c])[c][c]1;92.0581:[c]1[c][c][c]c([c]1)[n];94.0733:[C]([C])([C][c])N=[C][C];95.0621:[C]([C])([C][c])N=[C][C];96.0461:[C]([C][c])N=C([C])[O];97.0527:[C]([C][c])N=C([C])[O];103.0547:[c]1[c][c]c([c][C])[c][c]1;104.0582:[c]1[c][c]c([c])c([c]1)[n];105.0707:[c]1[c][c]c([c][C])[c][c]1;112.0402:[C]([C])[C][c][c]C(=O)[O];113.0357:[c]1[c][c]c2[c][c]nc2[c]1;119.073:[c]1[c][c]c([c][C])c([c]1)[n];120.0813:[c]1[c][c]c([c][C])c([c]1)[n];126.0428:[c]1[c][c]c2c([C])[c]nc2[c]1;127.0487:[c]1[c][c]c2c([C])[c]nc2[c]1;128.0646:[C]([C])[C][c]c(C(=O)[O])[n];129.0662:[c]1[c][c]c2c([C])[c]nc2[c]1;130.0643:[c]1[c][c]c2c([C])[c]nc2[c]1;131.0804:[c]1[c][c]c2c([C])[c]nc2[c]1;141.0662:[C]([C])([C][c]c(C(=O)[O])[n])[N];142.0728:[C]([C])([C][c]c(C(=O)[O])[n])[N];151.0515:[C]([C])[C]c1[c][c]nc1C(=O)[O];153.0668:[C]([C])([C][c][c]C(=O)[O])N=[C][C];168.0799:[C]([C])([C][c]c(C(=O)[O])[n])N=[C][C];169.0615:[C]([C])([C][c][c]C(=O)[O])N=C([C])[O];170.0694:[C]([C])([C][c][c]C(=O)[O])N=C([C])[O];170.0973:[c]1[c][c]c([c][C][C]([C])N=[C][C])[c][c]1;171.072:[C]([C][c]c(C(=O)[O])[n])N=C([C])[O];171.1018:[c]1[c][c]c2c([C][C]([C])[N])[c]nc2[c]1;172.073:[c]1[c][c]c([c][C][C]N=C([C])[O])[c][c]1;187.1238:[c]1[c][c]c([c][C][C]([C])N=[C][C])c([c]1)[n];188.1075:[c]1[c][c]c2c([C][C][C])c([C][O])nc2[c]1;188.1253:[c]1[c][c]c([c][C][C]([C])N=[C][C])c([c]1)[n];205.1352:[c]1[c][c]c([c][C][C]([C])N=C([C])[O])c([c]1)[n];215.1197:[c]1[c][c]c2c([C][C]([C])N=C([C])[O])[c]nc2[c]1;233.1292:[c]([c])c1c([c])c([C][C]([C])N=C([C])[O])c([C][O])n1;234.132:[c]([c])c1c([c])c([C][C]([C])N=C([C])[O])c([C][O])n1;243.1145:[c]1[c][c]c2c([C][C]([C])N=[C][C])c(C(=O)[O])nc2[c]1;244.0972:[c]1[c][c]c2c([C][C]N=C([C])[O])c(C(=O)[O])nc2[c]1 260.116092372 CNP0360934 C14H16N2O3 58.0657:[C3H6N+H]+H+;68.0498:[C4H6N]+;69.0567:[C4H6N]+H+;71.0363:[C3H5NO]+;77.0395:[C6H4]+H+;78.0419:[C6H4+H]+H+;84.0446:[C4H7NO-H]+;86.0605:[C4H8NO]+;87.0639:[C4H8NO]+H+;91.0551:[C7H4+2H]+H+;92.0581:[C6H5N]+H+;94.0733:[C6H8N]+;95.0621:[C6H8N]+H+;96.0461:[C5H7NO-H]+;97.0527:[C5H7NO]+;103.0547:[C8H6]+H+;104.0582:[C7H5N]+H+;105.0707:[C8H6+2H]+H+;112.0402:[C6H7O2]+H+;113.0357:[C8H4N-H]+;119.073:[C8H7N+H]+H+;120.0813:[C8H7N+2H]+H+;126.0428:[C9H6N-2H]+;127.0487:[C9H6N-H]+;128.0646:[C6H8NO2+H]+H+;129.0662:[C9H6N]+H+;130.0643:[C9H6N+H]+H+;131.0804:[C9H6N+2H]+H+;141.0662:[C6H8N2O2]+H+;142.0728:[C6H8N2O2+H]+H+;151.0515:[C8H8NO2]+H+;153.0668:[C8H9NO2+H]+H+;168.0799:[C8H10N2O2+H]+H+;169.0615:[C8H11NO3]+;170.0694:[C8H11NO3]+H+;170.0973:[C12H12N]+;171.072:[C7H9N2O3+H]+H+;171.1018:[C11H11N2]+;172.073:[C11H11NO-H]+;187.1238:[C12H13N2+H]+H+;188.1075:[C12H12NO+H]+H+;188.1253:[C12H13N2+2H]+H+;205.1352:[C12H15N2O+H]+H+;215.1197:[C13H14N2O]+H+;233.1292:[C13H15N2O2+H]+H+;234.132:[C13H15N2O2+2H]+H+;243.1145:[C14H14N2O2]+H+;244.0972:[C13H13N2O3-H]+ UHFFFAOYSA JCOKHKWSBDTOOB 254.31617613303212 58.0657_4.6;68.0498_29.3;69.0567_5.3;71.0363_4.1;77.0395_4.4;78.0419_3.2;84.0446_20.0;86.0605_543.2;87.0639_15.6;91.0551_36.2;92.0581_2.5;94.0733_2.7;95.0621_4.1;96.0461_3.9;97.0527_2.6;103.0547_156.1;104.0582_10.0;105.0707_12.5;112.0402_8.7;113.0357_6.1;119.073_6.2;120.0813_999.0;126.0428_40.0;127.0487_3.6;128.0646_5.1;129.0662_6.9;130.0643_2.8;131.0804_2.7;141.0662_9.4;142.0728_3.2;151.0515_8.1;153.0668_10.0;168.0799_5.7;169.0615_41.8;170.0694_231.0;170.0973_33.1;171.072_20.6;171.1018_5.4;172.073_3.9;187.1238_13.1;188.1075_9.4;188.1253_2.6;205.1352_2.9;215.1197_16.2;233.1292_131.1;234.132_21.2;243.1145_3.4;244.0972_4.1 48 67 385 385_CNP0360934 0.4054533679750766 0.7194489721974355 InChI=1S/C14H16N2O3/c1-9(14(18)19-3)15-13(17)11-8-16(2)12-7-5-4-6-10(11)12/h4-9H,1-3H3,(H,15,17) 360.0;2448.0;405.0;2548.0;696.0;1225.0;1325.0;1456.0;1356.0;1456.0;1773.0;1572.0;1772.0;1937.0;1573.0;1530.0;1573.0;1530.0;713.0;1325.0;708.0;708.0;808.0;908.0;1224.0;1324.0;1629.0;1573.0;2067.0;448.0;348.0;348.0;348.0;973.0;1073.0;1685.0;1585.0;1685.0;1530.0;1530.0;2068.0;1630.0;2168.0;405.0;1303.0;1786.0;2067.0;2167.0 2 68.0498:[c]([c])n([C])[c];69.0567:[c]([c])n([C])[c];71.0363:[C]([C])N=[C][O];77.0395:[c]1[c][c][c][c][c]1;78.0419:[c]1[c][c][c][c][c]1;84.0446:[C]([C])([C]O[C])[N];86.0605:[C]([C])([C]O[C])[N];87.0639:[C]([C])([C]O[C])[N];91.0551:[c]1[c][c]c([c])[c][c]1;92.0581:c1([c])[c][c]n([C])[c]1;94.0733:c1([c])[c][c]n([C])[c]1;95.0621:[c]([c][c])[c][c]n[C];96.0461:[C]([C])N=C([c][c])[O];97.0404:[c]([c]n[C])C(=[N])[O];97.0527:[C]([C])N=C([c][c])[O];98.0479:[c]([c]n[C])C(=[N])[O];103.0547:[C]([C])(C(=O)O[C])[N];104.0582:[c]1[c][c][c]c([c]1)n[C];112.0402:[C]([C])(C(=O)O[C])N=[C];113.0357:[C]([C])(C(=O)O[C])N=[C];114.0556:[C]([C])(C(=O)O[C])N=[C];115.0587:[C]([C])(C(=O)O[C])N=[C];119.073:[c]1[c][c][c]c([c]1)n([C])[c];120.0813:[c]1[c][c][c]c([c]1)n([C])[c];123.056:c1([c]n([C])[c][c]1)C(=[N])[O];125.0715:[C]([C])N=C([c][c]n[C])[O];128.0646:[C]([C])([C]O[C])N=C([c])[O];129.0662:[c]1[c][c]c2[c][c]n([C])c2[c]1;130.0643:[c]1[c][c]c2[c][c]n([C])c2[c]1;131.0498:[C]([C])(C(=O)O[C])N=[C][O];131.0804:[c]1[c][c]c2[c][c]n([C])c2[c]1;141.0662:[c]1[c][c]c2c([c]n([C])c2[c]1)[C];142.0728:[c]1[c][c]c2c([c]n([C])c2[c]1)[C];151.0515:[C]([C])([C]=O)N=C([c][c]n[C])[O];153.0668:[C]([C])([C]=O)N=C([c][c]n[C])[O];168.0799:[C]([C])(C(=O)O[C])N=[C][c][c]n[C];169.0615:[C]([C])(C(=O)O[C])N=C([c][c][n])[O];170.0694:[C]([C])(C(=O)O[C])N=C([c][c][n])[O];170.0973:[C]([C])([C]O[C])N=C([c][c]n[C])[O];171.072:[C]([C])(C(=O)O[C])N=C([c][c][n])[O];171.1018:[C]([C])([C]O[C])N=C([c][c]n[C])[O];172.073:[c]1[c][c]c2c([c]n([C])c2[c]1)C(=[N])[O];215.1197:[c]1[c][c]c2c([c]n([C])c2[c]1)C(=N[C]([C])[C])[O];216.1032:[c]1[c][c]c(c([c])[C]=N[C]([C])C(=O)O[C])[c][c]1;233.1292:[c]([c])c1c([c])c([c]n1[C])C(=N[C]([C])[C]O[C])[O];234.132:[c]([c])c1c([c])c([c]n1[C])C(=N[C]([C])[C]O[C])[O];243.1145:[c]1[c][c]c2c([c]n([C])c2[c]1)[C]=N[C]([C])C(=O)O[C];244.0972:[c]1[c][c]c2c([c]nc2[c]1)C(=N[C]([C])C(=O)O[C])[O] 260.116092372 CNP0270702 C14H16N2O3 68.0498:[C4H5N]+H+;69.0567:[C4H5N+H]+H+;71.0363:[C3H5NO]+;77.0395:[C6H4]+H+;78.0419:[C6H4+H]+H+;84.0446:[C4H7NO-H]+;86.0605:[C4H7NO]+H+;87.0639:[C4H7NO+H]+H+;91.0551:[C7H4+2H]+H+;92.0581:[C6H5N]+H+;94.0733:[C6H5N+2H]+H+;95.0621:[C6H7N+H]+H+;96.0461:[C5H6NO]+;97.0404:[C4H5N2O]+;97.0527:[C5H6NO]+H+;98.0479:[C4H5N2O]+H+;103.0547:[C4H7NO2+H]+H+;104.0582:[C7H7N-H]+;112.0402:[C5H6NO2]+;113.0357:[C5H6NO2]+H+;114.0556:[C5H6NO2+H]+H+;115.0587:[C5H6NO2+2H]+H+;119.073:[C8H8N]+H+;120.0813:[C8H8N+H]+H+;123.056:[C6H5N2O+H]+H+;125.0715:[C6H9N2O]+;128.0646:[C6H8NO2+H]+H+;129.0662:[C9H8N-H]+;130.0643:[C9H8N]+;131.0498:[C5H8NO3]+H+;131.0804:[C9H8N]+H+;141.0662:[C10H6N]+H+;142.0728:[C10H6N+H]+H+;151.0515:[C7H8N2O2-H]+;153.0668:[C7H8N2O2]+H+;168.0799:[C8H10N2O2+H]+H+;169.0615:[C7H9N2O3]+;170.0694:[C7H9N2O3]+H+;170.0973:[C8H12N2O2+H]+H+;171.072:[C7H9N2O3+H]+H+;171.1018:[C8H12N2O2+2H]+H+;172.073:[C10H9N2O-H]+;215.1197:[C13H12N2O+2H]+H+;216.1032:[C13H11NO2+2H]+H+;233.1292:[C13H15N2O2+H]+H+;234.132:[C13H15N2O2+2H]+H+;243.1145:[C14H14N2O2]+H+;244.0972:[C13H13N2O3-H]+ UHFFFAOYSA SLCBEXWPVMWHLJ 250.10164174956253 68.0498_29.3;69.0567_5.3;71.0363_4.1;77.0395_4.4;78.0419_3.2;84.0446_20.0;86.0605_543.2;87.0639_15.6;91.0551_36.2;92.0581_2.5;94.0733_2.7;95.0621_4.1;96.0461_3.9;97.0404_6.9;97.0527_2.6;98.0479_21.9;103.0547_156.1;104.0582_10.0;112.0402_8.7;113.0357_6.1;114.0556_118.6;115.0587_8.1;119.073_6.2;120.0813_999.0;123.056_3.5;125.0715_6.9;128.0646_5.1;129.0662_6.9;130.0643_2.8;131.0498_31.8;131.0804_2.7;141.0662_9.4;142.0728_3.2;151.0515_8.1;153.0668_10.0;168.0799_5.7;169.0615_41.8;170.0694_231.0;170.0973_33.1;171.072_20.6;171.1018_5.4;172.073_3.9;215.1197_16.2;216.1032_9.4;233.1292_131.1;234.132_21.2;243.1145_3.4;244.0972_4.1 48 67 385 385_CNP0270702 0.3905811912576765 0.7149471264676436 InChI=1S/C14H16N2O3/c17-13(15-8-3-6-14(18)19)10-16-9-7-11-4-1-2-5-12(11)16/h1-2,4-5,7,9H,3,6,8,10H2,(H,15,17)(H,18,19) 1061.0;360.0;653.0;1225.0;1325.0;1936.0;696.0;1530.0;653.0;753.0;1325.0;1572.0;1772.0;1530.0;853.0;1530.0;713.0;1326.0;708.0;708.0;808.0;908.0;1672.0;1772.0;1629.0;1573.0;765.0;448.0;348.0;348.0;348.0;973.0;1073.0;1785.0;1585.0;808.0;2549.0;1325.0;2068.0;1225.0;808.0;405.0;348.0;2067.0;2167.0 2 58.0657:[C][C][C][N];71.0363:C([C])(=N[C])[O];77.0395:[c]1[c][c][c][c][c]1;78.0419:[c]1[c][c][c][c][c]1;79.0539:[c]([c][c][c][c])[c];84.0446:[C][C][C]N=[C][O];85.0402:C([C]n[c])(=[N])[O];86.0605:[C]([C])N=C([C])[O];87.0639:[C]([C])N=C([C])[O];91.0551:[c]1[c][c]c([c])[c][c]1;92.0581:[c]1[c]c([c])[c]n1[C];94.0733:[c]1[c]c([c])[c]n1[C];97.0404:[c]([c])n[C]C(=[N])[O];97.0527:[C][C][C]N=C([C])[O];98.0479:[c]([c])n[C]C(=[N])[O];103.0547:[C]([C][C][N])C(=O)[O];104.0582:[c]1[c][c]c([c][c])[c][c]1;112.0402:[C]([C][C]N=[C])C(=O)[O];113.0357:[C]([C][C]N=[C])C(=O)[O];114.0556:[C]([C][C]N=[C])C(=O)[O];115.0587:[C]([C][C]N=[C])C(=O)[O];119.073:[c]([c])c1c([c])[c][c]n1[C];120.0813:[c]([c])c1c([c])[c][c]n1[C];123.056:[c]1[c][c][c]n1[C]C(=[N])[O];125.0715:[C]([C])N=C([C]n[c][c])[O];128.0646:[C]([C][C]N=[C][C])C(=O)[O];129.0662:[c]1[c][c]c2[c][c]n([C])c2[c]1;130.0643:[c]1[c][c]c2[c][c]n([C])c2[c]1;131.0498:[C]([C][C]N=[C][O])C(=O)[O];131.0804:[c]1[c][c]c2[c][c]n([C])c2[c]1;141.0662:[c]1[c][c]c2[c][c]n([C][C])c2[c]1;142.0728:[c]1[c][c]c2[c][c]n([C][C])c2[c]1;151.0515:[C]([C][C]N=[C][C]n[c])C(=O)[O];153.0668:[C]([C][C]N=[C][C]n[c])C(=O)[O];168.0799:[c]1[c][c]c2[c][c]n([C][C]=N[C])c2[c]1;169.0615:[C]([C][C]N=C([C]n[c])[O])C(=O)[O];170.0694:[C]([C][C]N=C([C]n[c])[O])C(=O)[O];170.0973:[C]([C][C]N=C([C]n[c][c])[O])[C][O];171.072:[C]([C][C]N=C([C]n[c])[O])C(=O)[O];171.1018:[c]1[c][c]c2[c][c]n([C][C]=N[C])c2[c]1;172.073:[c]1[c][c]c2[c][c]n([C]C(=[N])[O])c2[c]1;215.1197:[c]1[c][c]c2[c][c]n([C]C(=N[C][C][C])[O])c2[c]1;233.1292:[c]([c])c1c([c])[c][c]n1[C]C(=N[C][C][C][C][O])[O];234.132:[c]([c])c1c([c])[c][c]n1[C]C(=N[C][C][C][C][O])[O];243.1145:[c]1[c][c]c2[c][c]n([C][C]=N[C][C][C]C(=O)[O])c2[c]1 260.116092372 CNP0396898 C14H16N2O3 58.0657:[C3H6N+H]+H+;71.0363:[C3H5NO]+;77.0395:[C6H4]+H+;78.0419:[C6H4+H]+H+;79.0539:[C6H5+H]+H+;84.0446:[C4H6NO]+;85.0402:[C3H4N2O]+H+;86.0605:[C4H7NO]+H+;87.0639:[C4H7NO+H]+H+;91.0551:[C7H5+H]+H+;92.0581:[C6H5N]+H+;94.0733:[C6H5N+2H]+H+;97.0404:[C4H5N2O]+;97.0527:[C5H9NO-2H]+;98.0479:[C4H5N2O]+H+;103.0547:[C4H7NO2+H]+H+;104.0582:[C8H6+H]+H+;112.0402:[C5H6NO2]+;113.0357:[C5H6NO2]+H+;114.0556:[C5H6NO2+H]+H+;115.0587:[C5H6NO2+2H]+H+;119.073:[C8H7N+H]+H+;120.0813:[C8H7N+2H]+H+;123.056:[C6H5N2O+H]+H+;125.0715:[C6H9N2O]+;128.0646:[C6H8NO2+H]+H+;129.0662:[C9H8N-H]+;130.0643:[C9H8N]+;131.0498:[C5H8NO3]+H+;131.0804:[C9H8N]+H+;141.0662:[C10H6N]+H+;142.0728:[C10H6N+H]+H+;151.0515:[C7H9N2O2-2H]+;153.0668:[C7H9N2O2]+;168.0799:[C11H9N2-H]+;169.0615:[C7H10N2O3-H]+;170.0694:[C7H11N2O3-H]+;170.0973:[C8H12N2O2+H]+H+;171.072:[C7H11N2O3]+;171.1018:[C11H9N2+H]+H+;172.073:[C10H9N2O-H]+;215.1197:[C13H14N2O]+H+;233.1292:[C13H15N2O2+H]+H+;234.132:[C13H15N2O2+2H]+H+;243.1145:[C14H14N2O2]+H+ UHFFFAOYSA UZJHKVVBDHHAQP 248.53666764933516 58.0657_4.6;71.0363_4.1;77.0395_4.4;78.0419_3.2;79.0539_3.1;84.0446_20.0;85.0402_4.7;86.0605_543.2;87.0639_15.6;91.0551_36.2;92.0581_2.5;94.0733_2.7;97.0404_6.9;97.0527_2.6;98.0479_21.9;103.0547_156.1;104.0582_10.0;112.0402_8.7;113.0357_6.1;114.0556_118.6;115.0587_8.1;119.073_6.2;120.0813_999.0;123.056_3.5;125.0715_6.9;128.0646_5.1;129.0662_6.9;130.0643_2.8;131.0498_31.8;131.0804_2.7;141.0662_9.4;142.0728_3.2;151.0515_8.1;153.0668_10.0;168.0799_5.7;169.0615_41.8;170.0694_231.0;170.0973_33.1;171.072_20.6;171.1018_5.4;172.073_3.9;215.1197_16.2;233.1292_131.1;234.132_21.2;243.1145_3.4 45 67 385 385_CNP0396898 0.38780794698072263 0.7103725707799838 InChI=1S/C14H16N2O3/c1-3-14(4-2)11(17)15-13(19)16(12(14)18)10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3,(H,15,17,19) 360.0;2034.0;448.0;305.0;305.0;405.0;1001.0;1101.0;1201.0;610.0;1113.0;1013.0;1201.0;2342.0;1101.0;1353.0;958.0;958.0;1058.0;1158.0;2342.0;2077.0;1058.0;970.0;1070.0;865.0;610.0;610.0;1248.0;853.0;1596.0;1201.0;753.0;1861.0;1466.0;970.0;753.0;610.0;710.0 2 68.0498:[c]([c])c([c])[N];77.0395:[c]1[c][c][c][c][c]1;78.0419:[c]1[c][c][c][c][c]1;79.0539:[c]1[c][c][c][c][c]1;84.0446:[C]([C])[C]C(=[N])[O];86.0605:[C]([C])[C]C(=[N])[O];87.0639:[C]([C])[C]C(=[N])[O];92.0581:[c]1[c][c][c]c([c]1)[N];94.0733:[C]([C])[C]([C][C])[C]=[N];95.0621:[C]([C])[C]([C][C])[C]=[N];96.0461:[C]([C])[C]([C])C(=[N])[O];97.0404:[c]([c])[c][N]C([N])=O;97.0527:[C]([C])[C]([C])C(=[N])[O];104.0582:[c]1[c][c][c]c([c]1)[N][C];112.0402:[C]([C])[C](C(=[N])[O])[C]=O;113.0357:[C]([C])[C](C(=[N])[O])[C]=O;114.0556:[C]([C])[C](C(=[N])[O])[C]=O;115.0587:[C]([C])[C](C(=[N])[O])[C]=O;123.056:[c]([c])c([c][c])[N]C([N])=O;126.0428:[c]([c])[c][N]C(N=[C][O])=O;128.0646:[C]([C])C([C])(C(=[N])[O])[C]=O;151.0515:[C]([C])C([C][C])([C]=N[C]=O)[C]=O;153.0668:[C]([C])C([C][C])([C]=N[C]=O)[C]=O;168.0799:[C]([C])C1([C][C])[C]=NC([N]C1=O)=O;169.0615:[C]([C])C([C][C])(C(=N[C]=O)[O])[C]=O;170.0694:[C]([C])C([C][C])(C(=N[C]=O)[O])[C]=O;170.0973:[C]([C])C1([C][C])C(=NC([N][C]1)=O)[O];171.072:[C]([C])C1([C])C(=NC([N]C1=O)=O)[O];171.1018:[C]([C])[C]([C][C])[C][N]c1[c][c][c][c][c]1;172.073:[C]([C])[C]([C])C([N]c1[c][c][c][c][c]1)=O;188.1075:[C]([C])[C]([C][C])C([N]c1[c][c][c][c][c]1)=O;205.1352:[C]([C])C([C][C])([C][O])[C][N]c1[c][c][c][c][c]1;206.1189:[C]([C])C([C])([C][O])C([N]c1[c][c][c][c][c]1)=O;215.1197:[C]([C])C([C][C])([C]=[N])C([N]c1[c][c][c][c][c]1)=O;216.1032:[C]([C])[C]([C][C])C(N(c1[c][c][c][c][c]1)[C]=O)=O;233.1292:[C]([C])C([C][C])(C(=[N])[O])C([N]c1[c][c][c][c][c]1)=O;234.132:[C]([C])C([C][C])(C(=[N])[O])C([N]c1[c][c][c][c][c]1)=O;243.1145:[C]([C])C1([C][C])[C]=NC(N(c2[c][c][c][c][c]2)C1=O)=O;244.0972:[C]([C])C1([C])C(=NC(N(c2[c][c][c][c][c]2)C1=O)=O)[O] 260.116092372 CNP0071236 C14H16N2O3 68.0498:[C4H3N+2H]+H+;77.0395:[C6H5]+;78.0419:[C6H5]+H+;79.0539:[C6H5+H]+H+;84.0446:[C4H6NO]+;86.0605:[C4H6NO+H]+H+;87.0639:[C4H6NO+2H]+H+;92.0581:[C6H5N]+H+;94.0733:[C6H9N-H]+;95.0621:[C6H9N]+;96.0461:[C5H8NO-2H]+;97.0404:[C4H2N2O+2H]+H+;97.0527:[C5H8NO-H]+;104.0582:[C7H5N]+H+;112.0402:[C5H6NO2]+;113.0357:[C5H6NO2]+H+;114.0556:[C5H6NO2+H]+H+;115.0587:[C5H6NO2+2H]+H+;123.056:[C6H4N2O+2H]+H+;126.0428:[C5H3N2O2+2H]+H+;128.0646:[C6H8NO2+H]+H+;151.0515:[C8H9NO2]+;153.0668:[C8H9NO2+H]+H+;168.0799:[C8H9N2O2+2H]+H+;169.0615:[C8H11NO3]+;170.0694:[C8H11NO3]+H+;170.0973:[C8H11N2O2+2H]+H+;171.072:[C7H8N2O3+2H]+H+;171.1018:[C12H15N-2H]+;172.073:[C11H12NO-2H]+;188.1075:[C12H15NO-H]+;205.1352:[C13H16NO+2H]+H+;206.1189:[C12H13NO2+2H]+H+;215.1197:[C13H14N2O]+H+;216.1032:[C13H15NO2-H]+;233.1292:[C13H16N2O2]+H+;234.132:[C13H16N2O2+H]+H+;243.1145:[C14H14N2O2]+H+;244.0972:[C13H13N2O3-H]+ UHFFFAOYSA ILORKHQGIMGDFN 246.94641742732975 68.0498_29.3;77.0395_4.4;78.0419_3.2;79.0539_3.1;84.0446_20.0;86.0605_543.2;87.0639_15.6;92.0581_2.5;94.0733_2.7;95.0621_4.1;96.0461_3.9;97.0404_6.9;97.0527_2.6;104.0582_10.0;112.0402_8.7;113.0357_6.1;114.0556_118.6;115.0587_8.1;123.056_3.5;126.0428_40.0;128.0646_5.1;151.0515_8.1;153.0668_10.0;168.0799_5.7;169.0615_41.8;170.0694_231.0;170.0973_33.1;171.072_20.6;171.1018_5.4;172.073_3.9;188.1075_9.4;205.1352_2.9;206.1189_2.5;215.1197_16.2;216.1032_9.4;233.1292_131.1;234.132_21.2;243.1145_3.4;244.0972_4.1 39 67 385 385_CNP0071236 0.395122196996853 0.7063584675764472 InChI=1S/C14H16N2O3/c1-9(14(18)19-3)15-13(17)11-4-5-12-10(8-11)6-7-16(12)2/h4-9H,1-3H3,(H,15,17) 843.0;1836.0;405.0;1936.0;665.0;1673.0;1324.0;2650.0;1248.0;1048.0;1048.0;1773.0;1224.0;1324.0;1936.0;1572.0;1572.0;305.0;1324.0;1291.0;853.0;1091.0;1091.0;1224.0;1324.0;2067.0;448.0;348.0;348.0;348.0;1148.0;1048.0;1684.0;1967.0;1224.0;1324.0;1674.0;405.0;1191.0;1291.0;1303.0;1969.0;2067.0;2167.0 2 68.0498:[c]([c])n([C])[c];69.0567:[c]([c])n([C])[c];71.0363:[C]([C])([C]=O)[N];77.0395:[c]1[c][c][c][c][c]1;78.0419:[c]1[c][c][c]n1[C];79.0539:[c][c]c([c])[c][c];84.0446:[C]([C])([C]O[C])[N];86.0605:[C]([C])([C]O[C])[N];87.0639:[C]([C])([C]O[C])[N];91.0551:[c]1[c][c][c]c([c])[c]1;92.0581:[c]1[c][c]c([c])n1[C];94.0733:[c]1[c][c]c([c])n1[C];95.0621:[c]([c])[c]n([C])[c][c];96.0461:[C]([C])[N]C([c][c])=O;97.0527:[C]([C])[N]C([c][c])=O;103.0547:[C]([C])(C(=O)O[C])[N];104.0582:[c]1[c]c([c])c([c])n1[C];112.0402:[C]([C])(C(=O)O[C])[N][C];113.0357:[c]1[c][c][c]c2[c][c]nc12;114.0556:[C]([C])(C(=O)O[C])[N][C];115.0587:[C]([C])(C(=O)O[C])[N][C];119.073:[c]([c])c1c([c][c]n1[C])[c];120.0813:[c]([c])c1c([c][c]n1[C])[c];128.0646:[C]([C])(C(=O)O[C])[N][C][c];129.0662:[c]1[c][c][c]c2[c][c]n([C])c12;130.0643:[c]1[c][c][c]c2[c][c]n([C])c12;131.0498:[C]([C])(C(=O)O[C])[N][C]=O;131.0804:[c]1[c][c][c]c2[c][c]n([C])c12;141.0662:[c]1[c]c([c]c2[c][c]n([C])c12)[C];142.0728:[c]1[c]c([c]c2[c][c]n([C])c12)[C];151.0515:[c][c]c([c])C([N][C]([C])[C]=O)=O;153.0668:[C]([C])(C(=O)O[C])[N][C]c([c])[c];169.0615:[C]([C])(C(=O)O[C])[N]C(c([c])[c])=O;170.0694:[C]([C])(C(=O)O[C])[N]C(c([c])[c])=O;171.072:[c]1[c]c([c]c([c][c])[c]1)C([N][C][C])=O;172.073:[c]1[c]c([c]c2[c][c]n([C])c12)C([N])=O;187.1238:[c]1[c]c([c]c2[c][c]n([C])c12)[C][N][C][C];188.1253:[c]1[c]c([c]c2[c][c]n([C])c12)[C][N][C][C];215.1197:[c]1[c]c([c]c2[c][c]n([C])c12)[C][N][C]([C])[C]=O;216.1032:[c]1[c]c([c]c([c][c])[c]1)[C][N][C]([C])C(=O)O[C];233.1292:[c]1[c]c([c][c][C][N][C]([C])C(=O)O[C])c([c])n1[C];234.132:[c]1[c]c([c][c][C][N][C]([C])C(=O)O[C])c([c])n1[C];243.1145:[c]1[c]c([c]c2[c][c]n([C])c12)[C][N][C]([C])C(=O)O[C];244.0972:[c]1[c]c([c]c2[c][c]nc12)C([N][C]([C])C(=O)O[C])=O 260.116092372 CNP0397970 C14H16N2O3 68.0498:[C4H5N]+H+;69.0567:[C4H5N+H]+H+;71.0363:[C3H4NO]+H+;77.0395:[C6H3+H]+H+;78.0419:[C5H5N-H]+;79.0539:[C6H4+2H]+H+;84.0446:[C4H8NO-2H]+;86.0605:[C4H8NO]+;87.0639:[C4H8NO]+H+;91.0551:[C7H4+2H]+H+;92.0581:[C6H6N]+;94.0733:[C6H6N+H]+H+;95.0621:[C6H7N+H]+H+;96.0461:[C5H6NO]+;97.0527:[C5H6NO]+H+;103.0547:[C4H8NO2]+H+;104.0582:[C7H7N-H]+;112.0402:[C5H8NO2-2H]+;113.0357:[C8H5N-2H]+;114.0556:[C5H8NO2]+;115.0587:[C5H8NO2]+H+;119.073:[C8H8N]+H+;120.0813:[C8H8N+H]+H+;128.0646:[C6H8NO2+H]+H+;129.0662:[C9H8N-H]+;130.0643:[C9H8N]+;131.0498:[C5H8NO3]+H+;131.0804:[C9H8N]+H+;141.0662:[C10H8N-H]+;142.0728:[C10H8N]+;151.0515:[C8H7NO2+H]+H+;153.0668:[C8H10NO2]+H+;169.0615:[C8H10NO3]+H+;170.0694:[C8H10NO3+H]+H+;171.072:[C11H10NO-H]+;172.073:[C10H9N2O-H]+;187.1238:[C12H13N2+H]+H+;188.1253:[C12H13N2+2H]+H+;215.1197:[C13H12N2O+2H]+H+;216.1032:[C13H13NO2]+H+;233.1292:[C13H15N2O2+H]+H+;234.132:[C13H15N2O2+2H]+H+;243.1145:[C14H16N2O2-H]+;244.0972:[C13H13N2O3-H]+ UHFFFAOYSA HKBXWIUPOHQYKX 245.55099698730837 68.0498_29.3;69.0567_5.3;71.0363_4.1;77.0395_4.4;78.0419_3.2;79.0539_3.1;84.0446_20.0;86.0605_543.2;87.0639_15.6;91.0551_36.2;92.0581_2.5;94.0733_2.7;95.0621_4.1;96.0461_3.9;97.0527_2.6;103.0547_156.1;104.0582_10.0;112.0402_8.7;113.0357_6.1;114.0556_118.6;115.0587_8.1;119.073_6.2;120.0813_999.0;128.0646_5.1;129.0662_6.9;130.0643_2.8;131.0498_31.8;131.0804_2.7;141.0662_9.4;142.0728_3.2;151.0515_8.1;153.0668_10.0;169.0615_41.8;170.0694_231.0;171.072_20.6;172.073_3.9;187.1238_13.1;188.1253_2.6;215.1197_16.2;216.1032_9.4;233.1292_131.1;234.132_21.2;243.1145_3.4;244.0972_4.1 44 67 385 385_CNP0397970 0.3827194023186762 0.6765481797974203 InChI=1S/C14H16N2O3/c1-9(14(18)19-3)15-13(17)11-5-4-6-12-10(11)7-8-16(12)2/h4-9H,1-3H3,(H,15,17) 360.0;1836.0;405.0;1936.0;696.0;1673.0;1324.0;2650.0;1456.0;1356.0;1456.0;1773.0;1224.0;1324.0;1936.0;1572.0;1572.0;713.0;1324.0;708.0;708.0;808.0;908.0;1224.0;1324.0;2067.0;448.0;348.0;348.0;348.0;973.0;1073.0;1584.0;1784.0;1224.0;1324.0;1674.0;405.0;1303.0;1786.0;2067.0;2167.0 2 68.0498:[c]([c])n([C])[c];69.0567:[c]([c])n([C])[c];71.0363:[C]([C])N=[C][O];77.0395:[c]1[c][c][c][c][c]1;78.0419:[c]1[c][c][c]n1[C];79.0539:[c]([c])[c][c][c][c];84.0446:[C]([C])([C]O[C])[N];86.0605:[C]([C])([C]O[C])[N];87.0639:[C]([C])([C]O[C])[N];91.0551:[c]1[c][c][c]c([c])[c]1;92.0581:[c]1[c][c]c([c])n1[C];94.0733:[c]1[c][c]c([c])n1[C];95.0621:[c]([c])[c]n([C])[c][c];96.0461:[C]([C])N=C([c][c])[O];97.0527:[C]([C])N=C([c][c])[O];103.0547:[C]([C])(C(=O)O[C])[N];104.0582:[c]([c])c1[c][c][c]n1[C];112.0402:[C]([C])(C(=O)O[C])N=[C];113.0357:[C]([C])(C(=O)O[C])N=[C];114.0556:[C]([C])(C(=O)O[C])N=[C];115.0587:[C]([C])(C(=O)O[C])N=[C];119.073:[c][c][c]c1[c][c][c]n1[C];120.0813:[c][c][c]c1[c][c][c]n1[C];128.0646:[C]([C])([C]O[C])N=C([c])[O];129.0662:[c]1[c][c]c2c([c][c]n2[C])[c]1;130.0643:[c]1[c][c]c2c([c][c]n2[C])[c]1;131.0498:[C]([C])(C(=O)O[C])N=[C][O];131.0804:[c]1[c][c]c2c([c][c]n2[C])[c]1;141.0662:[c]1[c][c]c2c([c][c]n2[C])c1[C];142.0728:[c]1[c][c]c2c([c][c]n2[C])c1[C];151.0515:[c]([c])[c][C]=N[C]([C])C(=O)O[C];153.0668:[c]([c])[c][C]=N[C]([C])C(=O)O[C];169.0615:[c]([c])[c]C(=N[C]([C])C(=O)O[C])[O];170.0694:[c]([c])[c]C(=N[C]([C])C(=O)O[C])[O];171.072:[c]1[c][c][c]c([c][c])c1C(=N[C][C])[O];172.073:[c]1[c][c]c2c([c][c]n2[C])c1C(=[N])[O];215.1197:[c]1[c][c]c2c([c][c]n2[C])c1C(=N[C]([C])[C])[O];216.1032:[c]1[c][c][c]c([c][c])c1[C]=N[C]([C])C(=O)O[C];233.1292:[c]1[c]c(c([c])C(=N[C]([C])[C]O[C])[O])c([c])n1[C];234.132:[c]1[c]c(c([c])C(=N[C]([C])[C]O[C])[O])c([c])n1[C];243.1145:[c]1[c][c]c2c([c][c]n2[C])c1[C]=N[C]([C])C(=O)O[C];244.0972:[c]1[c][c]c2c([c][c]n2)c1C(=N[C]([C])C(=O)O[C])[O] 260.116092372 CNP0398181 C14H16N2O3 68.0498:[C4H5N]+H+;69.0567:[C4H5N+H]+H+;71.0363:[C3H5NO]+;77.0395:[C6H3+H]+H+;78.0419:[C5H5N-H]+;79.0539:[C6H4+2H]+H+;84.0446:[C4H7NO-H]+;86.0605:[C4H7NO]+H+;87.0639:[C4H7NO+H]+H+;91.0551:[C7H4+2H]+H+;92.0581:[C6H6N]+;94.0733:[C6H6N+H]+H+;95.0621:[C6H7N+H]+H+;96.0461:[C5H6NO]+;97.0527:[C5H6NO]+H+;103.0547:[C4H7NO2+H]+H+;104.0582:[C7H7N-H]+;112.0402:[C5H6NO2]+;113.0357:[C5H6NO2]+H+;114.0556:[C5H6NO2+H]+H+;115.0587:[C5H6NO2+2H]+H+;119.073:[C8H8N]+H+;120.0813:[C8H8N+H]+H+;128.0646:[C6H8NO2+H]+H+;129.0662:[C9H8N-H]+;130.0643:[C9H8N]+;131.0498:[C5H8NO3]+H+;131.0804:[C9H8N]+H+;141.0662:[C10H6N]+H+;142.0728:[C10H6N+H]+H+;151.0515:[C8H8NO2]+H+;153.0668:[C8H8NO2+2H]+H+;169.0615:[C8H10NO3]+H+;170.0694:[C8H10NO3+H]+H+;171.072:[C11H10NO-H]+;172.073:[C10H9N2O-H]+;215.1197:[C13H12N2O+2H]+H+;216.1032:[C13H11NO2+2H]+H+;233.1292:[C13H15N2O2+H]+H+;234.132:[C13H15N2O2+2H]+H+;243.1145:[C14H14N2O2]+H+;244.0972:[C13H13N2O3-H]+ UHFFFAOYSA ABFTWPHMGIDRRF 235.1880634052509 68.0498_29.3;69.0567_5.3;71.0363_4.1;77.0395_4.4;78.0419_3.2;79.0539_3.1;84.0446_20.0;86.0605_543.2;87.0639_15.6;91.0551_36.2;92.0581_2.5;94.0733_2.7;95.0621_4.1;96.0461_3.9;97.0527_2.6;103.0547_156.1;104.0582_10.0;112.0402_8.7;113.0357_6.1;114.0556_118.6;115.0587_8.1;119.073_6.2;120.0813_999.0;128.0646_5.1;129.0662_6.9;130.0643_2.8;131.0498_31.8;131.0804_2.7;141.0662_9.4;142.0728_3.2;151.0515_8.1;153.0668_10.0;169.0615_41.8;170.0694_231.0;171.072_20.6;172.073_3.9;215.1197_16.2;216.1032_9.4;233.1292_131.1;234.132_21.2;243.1145_3.4;244.0972_4.1 42 67 385 385_CNP0398181 0.38094723466417085 0.6762998750439709 InChI=1S/C14H16N2O3/c1-9(14(18)19-3)15-13(17)11-5-4-10-6-7-16(2)12(10)8-11/h4-9H,1-3H3,(H,15,17) 360.0;1836.0;405.0;1936.0;696.0;1673.0;1324.0;2650.0;1456.0;1356.0;1456.0;1773.0;1224.0;1324.0;2549.0;1572.0;1572.0;713.0;1324.0;708.0;708.0;808.0;908.0;1224.0;1324.0;2067.0;448.0;348.0;348.0;348.0;973.0;1073.0;1584.0;1784.0;1224.0;1324.0;1674.0;405.0;1303.0;1786.0;2067.0;2167.0 2 68.0498:[c]([c])n([C])[c];69.0567:[c]([c])n([C])[c];71.0363:[C]([C])N=[C][O];77.0395:[c]1[c][c][c][c][c]1;78.0419:[c]1[c][c][c]n1[C];79.0539:[c][c]c([c])[c][c];84.0446:[C]([C])([C]O[C])[N];86.0605:[C]([C])([C]O[C])[N];87.0639:[C]([C])([C]O[C])[N];91.0551:[c]1[c]c([c])[c][c][c]1;92.0581:[c]1[c]c([c])[c]n1[C];94.0733:[c]1[c]c([c])[c]n1[C];95.0621:[c][c][c][c][c]n[C];96.0461:[C]([C])N=C([c][c])[O];97.0527:[C]([C])N=C([c][c])[O];103.0547:[C]([C])(C(=O)O[C])[N];104.0582:[c]1[c]c([c])c([c])n1[C];112.0402:[C]([C])(C(=O)O[C])N=[C];113.0357:[C]([C])(C(=O)O[C])N=[C];114.0556:[C]([C])(C(=O)O[C])N=[C];115.0587:[C]([C])(C(=O)O[C])N=[C];119.073:[c][c]c1[c][c]n([C])c1[c];120.0813:[c][c]c1[c][c]n([C])c1[c];128.0646:[C]([C])([C]O[C])N=C([c])[O];129.0662:[c]1[c]c2[c][c]n([C])c2[c][c]1;130.0643:[c]1[c]c2[c][c]n([C])c2[c][c]1;131.0498:[C]([C])(C(=O)O[C])N=[C][O];131.0804:[c]1[c]c2[c][c]n([C])c2[c][c]1;141.0662:[c]1[c]c2[c][c]n([C])c2[c]c1[C];142.0728:[c]1[c]c2[c][c]n([C])c2[c]c1[C];151.0515:[C]([C])(C(=O)O[C])N=[C]c([c])[c];153.0668:[C]([C])(C(=O)O[C])N=[C]c([c])[c];169.0615:[C]([C])(C(=O)O[C])N=C(c([c])[c])[O];170.0694:[C]([C])(C(=O)O[C])N=C(c([c])[c])[O];171.072:[c]1[c]c([c][c])[c][c]c1C(=N[C][C])[O];172.073:[c]1[c]c2[c][c]n([C])c2[c]c1C(=[N])[O];215.1197:[c]1[c]c2[c][c]n([C])c2[c]c1C(=N[C]([C])[C])[O];216.1032:[c]1[c]c([c][c])[c][c]c1[C]=N[C]([C])C(=O)O[C];233.1292:[c]1[c][c]c([c]c([c])C(=N[C]([C])[C]O[C])[O])n1[C];234.132:[c]1[c][c]c([c]c([c])C(=N[C]([C])[C]O[C])[O])n1[C];243.1145:[c]1[c]c2[c][c]n([C])c2[c]c1[C]=N[C]([C])C(=O)O[C];244.0972:[c]1[c]c2[c][c]nc2[c]c1C(=N[C]([C])C(=O)O[C])[O] 260.116092372 CNP0273154 C14H16N2O3 68.0498:[C4H5N]+H+;69.0567:[C4H5N+H]+H+;71.0363:[C3H5NO]+;77.0395:[C6H3+H]+H+;78.0419:[C5H5N-H]+;79.0539:[C6H4+2H]+H+;84.0446:[C4H7NO-H]+;86.0605:[C4H7NO]+H+;87.0639:[C4H7NO+H]+H+;91.0551:[C7H4+2H]+H+;92.0581:[C6H6N]+;94.0733:[C6H6N+H]+H+;95.0621:[C6H7N+H]+H+;96.0461:[C5H6NO]+;97.0527:[C5H6NO]+H+;103.0547:[C4H7NO2+H]+H+;104.0582:[C7H7N-H]+;112.0402:[C5H6NO2]+;113.0357:[C5H6NO2]+H+;114.0556:[C5H6NO2+H]+H+;115.0587:[C5H6NO2+2H]+H+;119.073:[C8H8N]+H+;120.0813:[C8H8N+H]+H+;128.0646:[C6H8NO2+H]+H+;129.0662:[C9H8N-H]+;130.0643:[C9H8N]+;131.0498:[C5H8NO3]+H+;131.0804:[C9H8N]+H+;141.0662:[C10H6N]+H+;142.0728:[C10H6N+H]+H+;151.0515:[C8H8NO2]+H+;153.0668:[C8H8NO2+2H]+H+;169.0615:[C8H10NO3]+H+;170.0694:[C8H10NO3+H]+H+;171.072:[C11H10NO-H]+;172.073:[C10H9N2O-H]+;215.1197:[C13H12N2O+2H]+H+;216.1032:[C13H11NO2+2H]+H+;233.1292:[C13H15N2O2+H]+H+;234.132:[C13H15N2O2+2H]+H+;243.1145:[C14H14N2O2]+H+;244.0972:[C13H13N2O3-H]+ UHFFFAOYSA DQWFJNAWNMQMHJ 235.1017453633997 68.0498_29.3;69.0567_5.3;71.0363_4.1;77.0395_4.4;78.0419_3.2;79.0539_3.1;84.0446_20.0;86.0605_543.2;87.0639_15.6;91.0551_36.2;92.0581_2.5;94.0733_2.7;95.0621_4.1;96.0461_3.9;97.0527_2.6;103.0547_156.1;104.0582_10.0;112.0402_8.7;113.0357_6.1;114.0556_118.6;115.0587_8.1;119.073_6.2;120.0813_999.0;128.0646_5.1;129.0662_6.9;130.0643_2.8;131.0498_31.8;131.0804_2.7;141.0662_9.4;142.0728_3.2;151.0515_8.1;153.0668_10.0;169.0615_41.8;170.0694_231.0;171.072_20.6;172.073_3.9;215.1197_16.2;216.1032_9.4;233.1292_131.1;234.132_21.2;243.1145_3.4;244.0972_4.1 42 67 385 385_CNP0273154 0.3819495323471913 0.6468038975107263 InChI=1S/C14H16N2O3/c15-14(9-17-10-14)7-11-6-13(19-16-11)8-18-12-4-2-1-3-5-12/h1-6H,7-10,15H2 1156.0;820.0;1268.0;305.0;1168.0;448.0;360.0;360.0;460.0;896.0;348.0;348.0;2045.0;1945.0;708.0;808.0;708.0;808.0;908.0;1056.0;1156.0;1455.0;1355.0;1355.0;1455.0;1455.0;1156.0;1256.0;665.0;348.0;360.0;765.0;865.0;1280.0;1168.0;1268.0;2152.0;2680.0;1661.0;1761.0;1725.0;2144.0 2 58.0657:[C]([C])([C])[N];68.0498:C([C])([C])([C])[N];69.0567:C([C])([C])([C])[N];71.0363:[C]1([C]O[C]1)[N];77.0395:[c]1[c][c][c][c][c]1;78.0419:[c]1[c][c][c][c][c]1;79.0539:[c]1[c][c][c][c][c]1;84.0446:c1([c][c]on1)[C];86.0605:C1([C])([C]O[C]1)[N];87.0639:C1([C])([C]O[C]1)[N];94.0733:[c]([c])[C]C([C])([C])[N];95.0621:[c]([c])[C]C([C])([C])[N];96.0461:c1([c]c([C])on1)[C];97.0527:c1([c]c([C])on1)[C];112.0402:c1([c]c([C][O])on1)[C];113.0357:c1([c]c([C][O])on1)[C];114.0556:c1([c]c([C][O])on1)[C];123.056:c1([c][c]on1)[C][C]([C])[N];125.0715:c1([c][c]on1)[C][C]([C])[N];127.0487:[c]([C]C1([C]O[C]1)[N])no;128.0646:[c]([C]C1([C]O[C]1)[N])no;129.0662:[c]([C]C1([C]O[C]1)[N])no;130.0643:[c]([C]C1([C]O[C]1)[N])no;131.0498:[c]1[c][c][c]c([c]1)O[C][c][c];141.0662:c1([c][c]on1)[C][C]([C][O])[N];142.0728:c1([c][c]on1)[C][C]([C][O])[N];151.0515:c1([c]c([C])on1)[C][C]2[C]O[C]2;153.0668:c1([c][c]on1)[C]C2([C]O[C]2)[N];168.0799:c1([c]c([C])on1)[C]C2([C]O[C]2)[N];169.0615:c1([c]c([C][O])on1)[C][C]2[C]O[C]2;170.0694:c1([c]c([C][O])on1)[C][C]2[C]O[C]2;170.0973:c1([c]c([C][O])on1)[C]C([C])([C])[N];171.072:c1([c]c([C][O])on1)[C][C]([C][O])[N];172.073:c1([c]c([C][O])on1)[C][C]([C][O])[N];188.1075:[c]1[c][c][c]c([c]1)O[C][c][c][c][C][C][N];206.1189:[c]([c])c([c])O[C][c][c][c][C]C1([C]O[C]1)[N];215.1197:[c]1[c][c][c]c([c]1)O[C][c][c][c][C][C]2[C]O[C]2;216.1032:[c]1[c][c][c]c([c]1)O[C][c][c][c][C][C]2[C]O[C]2;233.1292:[c]1[c][c][c]c([c]1)O[C]c([c][c][C][C]2[C]O[C]2)o;234.132:[c]([c])c([c][c])O[C]c1[c]c([C]C([C])([C])[N])no1;243.1145:[c]1[c][c][c]c([c]1)O[C]c2[c]c([C]C([C])([C])[N])no2;244.0972:[c]1[c][c][c]c([c]1)O[C]c2[c]c([C][C]3[C]O[C]3)no2 260.116092372 CNP0015274 C14H16N2O3 58.0657:[C3H6N+H]+H+;68.0498:[C4H8N-2H]+;69.0567:[C4H8N-H]+;71.0363:[C3H6NO-H]+;77.0395:[C6H5]+;78.0419:[C6H5]+H+;79.0539:[C6H5+H]+H+;84.0446:[C4H3NO+2H]+H+;86.0605:[C4H8NO]+;87.0639:[C4H8NO]+H+;94.0733:[C6H9N-H]+;95.0621:[C6H9N]+;96.0461:[C5H5NO]+H+;97.0527:[C5H5NO+H]+H+;112.0402:[C5H5NO2]+H+;113.0357:[C5H5NO2+H]+H+;114.0556:[C5H5NO2+2H]+H+;123.056:[C6H7N2O]+;125.0715:[C6H7N2O+H]+H+;127.0487:[C5H8N2O2-H]+;128.0646:[C5H8N2O2]+;129.0662:[C5H8N2O2]+H+;130.0643:[C5H8N2O2+H]+H+;131.0498:[C9H8O-H]+;141.0662:[C6H7N2O2+H]+H+;142.0728:[C6H7N2O2+2H]+H+;151.0515:[C8H9NO2]+;153.0668:[C7H9N2O2]+;168.0799:[C8H11N2O2]+H+;169.0615:[C8H9NO3+H]+H+;170.0694:[C8H9NO3+2H]+H+;170.0973:[C8H11N2O2+2H]+H+;171.072:[C7H9N2O3+H]+H+;172.073:[C7H9N2O3+2H]+H+;188.1075:[C12H12NO+H]+H+;206.1189:[C12H14NO2+H]+H+;215.1197:[C14H14O2]+H+;216.1032:[C14H14O2+H]+H+;233.1292:[C14H14O3+2H]+H+;234.132:[C13H15N2O2+2H]+H+;243.1145:[C14H16N2O2-H]+;244.0972:[C14H13NO3]+H+ UHFFFAOYSA LWKUDXRZXANQIB 224.8480752753865 58.0657_4.6;68.0498_29.3;69.0567_5.3;71.0363_4.1;77.0395_4.4;78.0419_3.2;79.0539_3.1;84.0446_20.0;86.0605_543.2;87.0639_15.6;94.0733_2.7;95.0621_4.1;96.0461_3.9;97.0527_2.6;112.0402_8.7;113.0357_6.1;114.0556_118.6;123.056_3.5;125.0715_6.9;127.0487_3.6;128.0646_5.1;129.0662_6.9;130.0643_2.8;131.0498_31.8;141.0662_9.4;142.0728_3.2;151.0515_8.1;153.0668_10.0;168.0799_5.7;169.0615_41.8;170.0694_231.0;170.0973_33.1;171.072_20.6;172.073_3.9;188.1075_9.4;206.1189_2.5;215.1197_16.2;216.1032_9.4;233.1292_131.1;234.132_21.2;243.1145_3.4;244.0972_4.1 42 67 385 385_CNP0015274 0.36952320788898935 0.6462994773650879 InChI=1S/C14H16N2O3/c1-9(17)13-11(14(18)16(2)3)12(15-19-13)10-7-5-4-6-8-10/h4-9,17H,1-3H3 1191.0;360.0;1967.0;405.0;1967.0;448.0;348.0;348.0;448.0;1224.0;1324.0;1325.0;2543.0;1573.0;1573.0;1673.0;1219.0;696.0;796.0;896.0;1767.0;2443.0;2643.0;1573.0;1573.0;1673.0;1773.0;1630.0;896.0;1572.0;1585.0;908.0;653.0;708.0;1291.0;708.0;1962.0;808.0;1904.0;2680.0;1916.0;1661.0;2067.0;2167.0 2 58.0657:N([C])([C])[C];68.0498:[C]([c])N([C])[C];69.0567:[C]([c])N([C])[C];71.0363:N([C])([C])[C]=O;77.0395:[c]1[c][c][c][c][c]1;78.0419:[c]1[c][c][c][c][c]1;79.0539:[c]1[c][c][c][c][c]1;84.0446:C([c])(N([C])[C])=O;86.0605:C([c])(N([C])[C])=O;91.0551:[c]1[c][c][c]c([c]1)-[c];92.0581:[c]([c])c([c][c])-[c][n];96.0461:[c][c]C(N([C])[C])=O;97.0527:[c][c]C(N([C])[C])=O;103.0547:[c]1[c][c][c]c([c]1)-[c][c];104.0582:[c]1[c][c][c]c([c]1)-[c][n];112.0402:[C]([C])(c1[c][c]no1)[O];113.0357:[C]([C])(c1[c][c]no1)[O];114.0556:[C]([C])(c1[c][c]no1)[O];115.0587:[c]([c]C(N([C])[C])=O)o;123.056:c(-[c])([c]C(N([C])[C])=O)[n];125.0715:c(-[c])([c]C(N([C])[C])=O)[n];126.0428:[c]([c]C(N([C])[C])=O)o[n];127.0487:[c]([c]C(N([C])[C])=O)o[n];128.0646:[c]([c]C(N([C])[C])=O)o[n];129.0662:[c]([c]C(N([C])[C])=O)o[n];131.0498:[c]1[c][c][c]c([c]1)-[c][c][C]=O;141.0662:[c]1c([c]on1)C(N([C])[C])=O;151.0515:c1(-[c])c([c]on1)C(N([C])[C])=O;153.0668:[C]([C])c([c]C(N([C])[C])=O)o[n];168.0799:[C]([C])c1c([c]no1)C(N([C])[C])=O;169.0615:[C]([C])(c1c([c]no1)C([N][C])=O)[O];170.0694:[c]1[c][c][c]c([c]1)-c2[c]c([C][C])on2;170.0973:[C]([C])(c1c([c]no1)[C]N([C])[C])[O];171.072:[c]1[c][c][c]c([c]1)-c2[c]c([C][C])on2;171.1018:[c]1[c][c][c]c([c]1)-c([c][C]N([C])[C])[n];172.073:[c]1[c][c][c]c([c]1)-c2[c]c([C][C])on2;188.1075:[c]1[c][c][c]c([c]1)-[c]c([c])C(N([C])[C])=O;206.1189:[c]([c])c([c])-[c]c([c][C]([C])[O])C(N([C])[C])=O;215.1197:[c]1[c][c][c]c([c]1)-[c]c([c][C][C])C(N([C])[C])=O;216.1032:[c]1[c][c][c]c([c]1)-[c]c([c][C]([C])[O])C([N][C])=O;233.1292:[c]([c])c([c][c])-c1c(c([C]([C])[O])on1)[C]N([C])[C];234.132:[c]([c])c([c][c])-c1c(c([C]([C])[O])on1)[C]N([C])[C];243.1145:[c]1[c][c][c]c([c]1)-c2c(c([C][C])on2)C(N([C])[C])=O;244.0972:[c]1[c][c][c]c([c]1)-c2c(c([C]([C])[O])on2)C([N][C])=O 260.116092372 CNP0017307 C14H16N2O3 58.0657:[C3H6N+H]+H+;68.0498:[C4H6N]+;69.0567:[C4H6N]+H+;71.0363:[C3H6NO-H]+;77.0395:[C6H5]+;78.0419:[C6H5]+H+;79.0539:[C6H5+H]+H+;84.0446:[C4H6NO]+;86.0605:[C4H6NO+H]+H+;91.0551:[C7H5+H]+H+;92.0581:[C6H4N+H]+H+;96.0461:[C5H6NO]+;97.0527:[C5H6NO]+H+;103.0547:[C8H5+H]+H+;104.0582:[C7H5N]+H+;112.0402:[C5H5NO2]+H+;113.0357:[C5H5NO2+H]+H+;114.0556:[C5H5NO2+2H]+H+;115.0587:[C5H6NO2+2H]+H+;123.056:[C6H6N2O]+H+;125.0715:[C6H6N2O+2H]+H+;126.0428:[C5H6N2O2]+;127.0487:[C5H6N2O2]+H+;128.0646:[C5H6N2O2+H]+H+;129.0662:[C5H6N2O2+2H]+H+;131.0498:[C9H5O+H]+H+;141.0662:[C6H6N2O2+2H]+H+;151.0515:[C7H6N2O2]+H+;153.0668:[C7H9N2O2]+;168.0799:[C8H9N2O2+2H]+H+;169.0615:[C7H8N2O3]+H+;170.0694:[C11H8NO]+;170.0973:[C8H11N2O2+2H]+H+;171.072:[C11H8NO]+H+;171.1018:[C11H11N2]+;172.073:[C11H8NO+H]+H+;188.1075:[C12H11NO+2H]+H+;206.1189:[C12H14NO2+H]+H+;215.1197:[C14H14NO+2H]+H+;216.1032:[C13H13NO2]+H+;233.1292:[C13H15N2O2+H]+H+;234.132:[C13H15N2O2+2H]+H+;243.1145:[C14H14N2O2]+H+;244.0972:[C13H13N2O3-H]+ UHFFFAOYSA DZFNJISHXKDZEC 224.67272398373007 58.0657_4.6;68.0498_29.3;69.0567_5.3;71.0363_4.1;77.0395_4.4;78.0419_3.2;79.0539_3.1;84.0446_20.0;86.0605_543.2;91.0551_36.2;92.0581_2.5;96.0461_3.9;97.0527_2.6;103.0547_156.1;104.0582_10.0;112.0402_8.7;113.0357_6.1;114.0556_118.6;115.0587_8.1;123.056_3.5;125.0715_6.9;126.0428_40.0;127.0487_3.6;128.0646_5.1;129.0662_6.9;131.0498_31.8;141.0662_9.4;151.0515_8.1;153.0668_10.0;168.0799_5.7;169.0615_41.8;170.0694_231.0;170.0973_33.1;171.072_20.6;171.1018_5.4;172.073_3.9;188.1075_9.4;206.1189_2.5;215.1197_16.2;216.1032_9.4;233.1292_131.1;234.132_21.2;243.1145_3.4;244.0972_4.1 44 67 385 385_CNP0017307 0.36472167946746314 0.6451742878039208 InChI=1S/C14H16N2O3/c1-10(2)14(18)19-8-7-16-9-15-12-6-4-3-5-11(12)13(16)17/h3-6,9-10H,7-8H2,1-2H3 1478.0;843.0;2341.0;448.0;1013.0;653.0;753.0;1321.0;970.0;1521.0;1070.0;1553.0;1061.0;1013.0;1013.0;653.0;1158.0;958.0;958.0;958.0;1684.0;710.0;1048.0;1001.0;958.0;958.0;1584.0;1784.0;1396.0;1001.0;961.0;1496.0;1101.0;1596.0;460.0;1496.0;1453.0;653.0;753.0 2 58.0657:[C][C]n[c];68.0498:[c]([c])[c]n[c];71.0363:[C][C]nc=O;77.0395:[c]1[c][c][c][c][c]1;78.0419:[c]1[c][c][c][c][c]1;84.0446:[C][C]n([c])c=O;85.0402:[C]([C]n[c][n])[O];86.0605:[C][C]n([c])c=O;87.0639:[C]([C]n[c][n])[O];91.0551:[c]1[c][c]c([c][c]1)[c];92.0581:[c]1[c][c][c]c([c]1)[n];97.0404:[C][C]n([c][n])c=O;98.0479:[C][C]n([c][n])c=O;104.0582:[c]1[c][c][c]c([c]1)n[c];112.0402:[C]([C][n])OC([C][C])=O;113.0357:[C]([C]n[c][n])O[C]=O;114.0556:[C]([C][n])OC([C][C])=O;115.0587:[C]([C][n])OC([C][C])=O;123.056:[C][C]n1[c]n[c][c]c1=O;128.0646:[C]([C][n])OC([C]([C])[C])=O;130.0643:[c]1[c][c]c2c([c]1)n[c]n[c]2;131.0498:[c]1[c][c][c]c([c]1)n[c]n[C];141.0662:[C]([C]n[c][n])OC([C][C])=O;142.0728:[C]([C]n[c][n])OC([C][C])=O;151.0515:[C]([C]n1[c]n[c]c([c])c1=O)[O];153.0668:[C]([C]n1[c]n[c]c([c])c1=O)[O];168.0799:[C]([C]n([c][n])[c])OC([C]([C])[C])=O;169.0615:[C]([C]n([c][n])c=O)OC([C][C])=O;170.0694:[C]([C]n([c])c=O)OC([C]([C])[C])=O;170.0973:[C]([C]n([c][n])[c])OC([C]([C])[C])=O;171.072:[C]([C]n([c][n])c=O)OC([C][C])=O;171.1018:[C]([C]n([c][n])[c])OC([C]([C])[C])=O;172.073:[c]1[c][c]c2c([c]1)n[c]n([C][C])c2=O;215.1197:[c]1[c][c][c]c([c]1)n[c]n[C][C]O[C][C]([C])[C];216.1032:[c]1[c][c]c([c][c]1)[c]n[C][C]OC([C]([C])[C])=O;233.1292:[c]1[c][c][c]c([c]1)n[c]n[C][C]OC([C]([C])[C])=O;234.132:[c]1[c][c][c]c([c]1)n[c]n[C][C]OC([C]([C])[C])=O;243.1145:[c]1[c][c]c2c([c]1)n[c]n([C][C]OC([C]([C])[C])=O)[c]2;244.0972:[c]1[c][c]c2c([c]1)n[c]n([C][C]OC([C][C])=O)c2=O 260.116092372 CNP0396702 C14H16N2O3 58.0657:[C3H5N+2H]+H+;68.0498:[C4H3N+2H]+H+;71.0363:[C3H4NO]+H+;77.0395:[C6H4]+H+;78.0419:[C6H4+H]+H+;84.0446:[C4H5NO]+H+;85.0402:[C3H5N2O]+;86.0605:[C4H5NO+2H]+H+;87.0639:[C3H5N2O+H]+H+;91.0551:[C7H4+2H]+H+;92.0581:[C6H4N+H]+H+;97.0404:[C4H5N2O]+;98.0479:[C4H5N2O]+H+;104.0582:[C7H5N]+H+;112.0402:[C5H8NO2-2H]+;113.0357:[C4H5N2O2]+;114.0556:[C5H8NO2]+;115.0587:[C5H8NO2]+H+;123.056:[C6H5N2O+H]+H+;128.0646:[C6H11NO2-H]+;130.0643:[C8H5N2]+H+;131.0498:[C8H7N2]+;141.0662:[C6H9N2O2]+;142.0728:[C6H9N2O2]+H+;151.0515:[C7H6N2O2]+H+;153.0668:[C7H6N2O2+2H]+H+;168.0799:[C8H12N2O2]+;169.0615:[C7H9N2O3]+;170.0694:[C8H12NO3]+;170.0973:[C8H12N2O2+H]+H+;171.072:[C7H9N2O3+H]+H+;171.1018:[C8H12N2O2+2H]+H+;172.073:[C10H9N2O-H]+;215.1197:[C13H16N2O-H]+;216.1032:[C13H15NO2-H]+;233.1292:[C13H16N2O2]+H+;234.132:[C13H16N2O2+H]+H+;243.1145:[C14H16N2O2-H]+;244.0972:[C13H13N2O3-H]+ UHFFFAOYSA DXZNCVRUZDRWLR 224.28157496913377 58.0657_4.6;68.0498_29.3;71.0363_4.1;77.0395_4.4;78.0419_3.2;84.0446_20.0;85.0402_4.7;86.0605_543.2;87.0639_15.6;91.0551_36.2;92.0581_2.5;97.0404_6.9;98.0479_21.9;104.0582_10.0;112.0402_8.7;113.0357_6.1;114.0556_118.6;115.0587_8.1;123.056_3.5;128.0646_5.1;130.0643_2.8;131.0498_31.8;141.0662_9.4;142.0728_3.2;151.0515_8.1;153.0668_10.0;168.0799_5.7;169.0615_41.8;170.0694_231.0;170.0973_33.1;171.072_20.6;171.1018_5.4;172.073_3.9;215.1197_16.2;216.1032_9.4;233.1292_131.1;234.132_21.2;243.1145_3.4;244.0972_4.1 39 67 385 385_CNP0396702 0.3639037400814142 0.6258695122700338 InChI=1S/C14H16N2O3/c1-14-5-6-15-13(18)12(14)16(8-17)11-4-3-9(19-2)7-10(11)14/h3-4,7-8,12H,5-6H2,1-2H3,(H,15,18) 360.0;2021.0;448.0;1921.0;696.0;1213.0;1977.0;1349.0;1549.0;1113.0;1013.0;1113.0;1001.0;1001.0;2285.0;1613.0;1713.0;1158.0;958.0;1713.0;1613.0;1613.0;1713.0;1101.0;1201.0;753.0;753.0;2241.0;1256.0;1156.0;1056.0;1056.0;958.0;1466.0;1463.0;765.0;710.0;405.0;2167.0 2 68.0498:[C]([C][C][C])[N];69.0567:[C]([C][C][C])[N];71.0363:[C]([C])N=[C][O];77.0395:[c]1[c][c][c][c][c]1;79.0539:[C][C][C]([C])[c][c];84.0446:[C]([C])[C][N][C]=O;86.0605:[C]([C])[C][N][C]=O;92.0581:[C]1[C][C]([C])[C][C]=N1;94.0733:[C]1[C][C]([C])[C][C]=N1;95.0621:[C]1[C][C]([C])[C][C]=N1;96.0461:[C]1[C][C][C]C(=N1)[O];97.0527:[C]1[C][C][C]C(=N1)[O];112.0402:[c]([c])N([C]=O)[C][C][O];113.0357:C([C][N][C]=O)(=N[C])[O];115.0587:C([C][N][C]=O)(=N[C])[O];123.056:[C]1[C][C]([C])[C](C(=N1)[O])[N];125.0715:[C]1[C][C]([C])[C](C(=N1)[O])[N];126.0428:[C]([C])N=C([C][N][C]=O)[O];127.0487:[C]([C])N=C([C][N][C]=O)[O];128.0646:[C]([C])N=C([C][N][C]=O)[O];129.0662:[C]([C])N=C([C][N][C]=O)[O];141.0662:[C]1[C][C][C](C(=N1)[O])[N][C]=O;142.0728:[C]1[C][C][C](C(=N1)[O])[N][C]=O;151.0515:[c]1[c]c([c][c]c1[N][C]=O)O[C];153.0668:[C]1[C][C]([C])[C](C(=N1)[O])[N][C]=O;168.0799:[C]1[C]C([C])([c])[C](C(=N1)[O])[N][C]=O;169.0615:[c]1[c][c][c]c2c1N([C]=O)[C]C2([C])[C];170.0694:[c]1[c][c][c]c2c1N([C]=O)[C]C2([C])[C];171.072:[c]1[c][c][c]c2c1N([C]=O)[C]C2([C])[C];172.073:[c]1[c][c][c]c2c1N([C]=O)[C]C2([C])[C];188.1075:[c]1[c]c([c]c2c1[N][C]C2([C])[C][C])O[C];205.1352:[c]1[c]c([c]c2c1[N][C]C2([C])[C][C][N])O[C];206.1189:[c]1[c]c([c]c([c]1)C([C])([C])[C]C(=[N])[O])O[C];215.1197:[c]1[c]c([c]c2c1[N][C]3[C]=N[C][C]C23[C])O[C];216.1032:[c]1[c]c([c]c([c]1)C2([C])[C][C]N=C([C]2)[O])O[C];233.1292:[c]1[c]c([c]c2c1[N][C]3C(=N[C][C]C23[C])[O])O[C];234.132:[C]1[C]C2([C])c([c][c]O[C])c([c])N([C])[C]2C(=N1)[O];243.1145:[c]1[c]c([c]c2c1N([C]=O)[C]3[C]=N[C][C]C23[C])O[C];244.0972:[c]1[c]c([c]c2c1N([C]=O)[C]3C(=N[C][C][C]23)[O])O[C] 260.116092372 CNP0002062 C14H16N2O3 68.0498:[C4H7N-H]+;69.0567:[C4H7N]+;71.0363:[C3H5NO]+;77.0395:[C6H2+2H]+H+;79.0539:[C6H8-H]+;84.0446:[C4H5NO]+H+;86.0605:[C4H5NO+2H]+H+;92.0581:[C6H7N-H]+;94.0733:[C6H7N]+H+;95.0621:[C6H7N+H]+H+;96.0461:[C5H6NO]+;97.0527:[C5H6NO]+H+;112.0402:[C5H4NO2+H]+H+;113.0357:[C4H5N2O2]+;115.0587:[C4H5N2O2+H]+H+;123.056:[C6H9N2O-2H]+;125.0715:[C6H9N2O]+;126.0428:[C5H7N2O2-H]+;127.0487:[C5H7N2O2]+;128.0646:[C5H7N2O2]+H+;129.0662:[C5H7N2O2+H]+H+;141.0662:[C6H7N2O2+H]+H+;142.0728:[C6H7N2O2+2H]+H+;151.0515:[C8H7NO2+H]+H+;153.0668:[C7H10N2O2-H]+;168.0799:[C8H10N2O2+H]+H+;169.0615:[C11H9NO-2H]+;170.0694:[C11H9NO-H]+;171.072:[C11H9NO]+;172.073:[C11H9NO]+H+;188.1075:[C12H14NO]+;205.1352:[C12H14N2O+2H]+H+;206.1189:[C12H13NO2+2H]+H+;215.1197:[C13H13N2O+H]+H+;216.1032:[C13H15NO2-H]+;233.1292:[C13H15N2O2+H]+H+;234.132:[C13H15N2O2+2H]+H+;243.1145:[C14H14N2O2]+H+;244.0972:[C13H13N2O3-H]+ UHFFFAOYSA WMSGDECIZOVWIE 217.5706667029295 68.0498_29.3;69.0567_5.3;71.0363_4.1;77.0395_4.4;79.0539_3.1;84.0446_20.0;86.0605_543.2;92.0581_2.5;94.0733_2.7;95.0621_4.1;96.0461_3.9;97.0527_2.6;112.0402_8.7;113.0357_6.1;115.0587_8.1;123.056_3.5;125.0715_6.9;126.0428_40.0;127.0487_3.6;128.0646_5.1;129.0662_6.9;141.0662_9.4;142.0728_3.2;151.0515_8.1;153.0668_10.0;168.0799_5.7;169.0615_41.8;170.0694_231.0;171.072_20.6;172.073_3.9;188.1075_9.4;205.1352_2.9;206.1189_2.5;215.1197_16.2;216.1032_9.4;233.1292_131.1;234.132_21.2;243.1145_3.4;244.0972_4.1 39 67 385 385_CNP0002062 0.40342371079110523 0.6146234043307055 InChI=1S/C14H16N2O3/c1-9(17)15-6-5-11-8-16-14-4-3-12(7-13(11)14)19-10(2)18/h3-4,7-8,16H,5-6H2,1-2H3,(H,15,17) 360.0;708.0;448.0;708.0;448.0;1685.0;1572.0;1572.0;348.0;348.0;1529.0;1585.0;1685.0;1573.0;1324.0;1572.0;1937.0;1324.0;908.0;1529.0;1629.0;1729.0;2037.0;1325.0;908.0;708.0;708.0;1684.0;808.0;865.0;765.0;1325.0;1291.0;1191.0;1584.0;1073.0;920.0;1148.0;1685.0;2067.0;2167.0 2 68.0498:[C]([C])N=[C][C];69.0567:[C]([C])N=[C][C];71.0363:C([C])(=N[C])[O];77.0395:[c]1[c][c][c][c][c]1;78.0419:c1([C])[c]n[c][c]1;84.0446:[C]([C][c])N=[C][O];86.0605:[C]([C])N=C([C])[O];87.0639:[C]([C])N=C([C])[O];92.0581:[C][C]c1[c]n[c][c]1;94.0733:[C]([C][c][c])N=[C][C];95.0621:[C]([C][c][c])N=[C][C];96.0461:[C]([C][c][c])N=[C][O];97.0527:[C]([C][c])N=C([C])[O];104.0582:[c]([c])c1[c]c([C])[c]n1;105.0457:[C]([C]c1[c]n[c][c]1)[N];112.0402:[c][c]c([c])OC([C])=O;113.0357:[c]1[c][c][c]c2[c][c]nc12;119.073:[C][C]c1[c]nc([c])c1[c];120.0813:[C][C]c1[c]nc([c])c1[c];121.0846:[C][C]c1[c]nc([c])c1[c];122.0898:[C]([C]c1[c]nc([c])[c]1)[N];125.0715:[C]([C][c][c][n])N=C([C])[O];127.0487:[c]1[c][c][c]c2c([C])[c]nc12;129.0662:[c]1[c][c][c]c2c([C])[c]nc12;130.0643:[c]1[c][c][c]c2c([C])[c]nc12;131.0498:[C]([C]c1[c]n[c][c]1)N=[C][C];131.0804:[c]1[c][c][c]c2c([C])[c]nc12;141.0662:[c]1[c][c][c]c2c([C][C])[c]nc12;142.0728:[c]1[c][c][c]c2c([C][C])[c]nc12;151.0515:[c]1[c]c([c][c]c1[n])OC([C])=O;170.0694:[c]1[c]c([c]c2c([C])[c]nc12)O[C][C];171.072:[c]1[c]c([c]c2c([C])[c]nc12)O[C][C];171.1018:[c]([c])c1c([c])c([C][C]N=[C][C])[c]n1;172.073:[c]1[c]c([c]c2c([C][C][N])[c]nc12)[O];187.1238:[c]1[c][c][c]c2c([C][C]N=[C][C])[c]nc12;188.1075:[c]1[c]c([c]c2c([C][C])[c]nc12)O[C][C];216.1032:[c]1[c]c([c]c([c][C][C]N=[C][C])[c]1)OC([C])=O;233.1292:[C]([C]c1[c]nc([c])c1[c][c]O[C][C])N=C([C])[O];234.132:[C]([C]c1[c]nc([c])c1[c][c]O[C][C])N=C([C])[O];243.1145:[c]1[c]c([c]c2c([C][C]N=[C][C])[c]nc12)OC([C])=O;244.0972:[c]1[c]c([c]c2c([C][C]N=[C][O])[c]nc12)OC([C])=O 260.116092372 CNP0269818 C14H16N2O3 68.0498:[C4H6N]+;69.0567:[C4H6N]+H+;71.0363:[C3H6NO-H]+;77.0395:[C6H3+H]+H+;78.0419:[C5H4N]+;84.0446:[C4H5NO]+H+;86.0605:[C4H8NO]+;87.0639:[C4H8NO]+H+;92.0581:[C6H6N]+;94.0733:[C6H7N]+H+;95.0621:[C6H7N+H]+H+;96.0461:[C5H6NO]+;97.0527:[C5H8NO-H]+;104.0582:[C7H6N]+;105.0457:[C6H6N2-H]+;112.0402:[C6H6O2+H]+H+;113.0357:[C8H5N-2H]+;119.073:[C8H8N]+H+;120.0813:[C8H8N+H]+H+;121.0846:[C8H8N+2H]+H+;122.0898:[C7H7N2+2H]+H+;125.0715:[C6H10N2O-H]+;127.0487:[C9H7N-2H]+;129.0662:[C9H7N]+;130.0643:[C9H7N]+H+;131.0498:[C8H8N2-H]+;131.0804:[C9H7N+H]+H+;141.0662:[C10H9N-2H]+;142.0728:[C10H9N-H]+;151.0515:[C8H7NO2+H]+H+;170.0694:[C11H10NO-2H]+;171.072:[C11H10NO-H]+;171.1018:[C11H11N2]+;172.073:[C10H9N2O-H]+;187.1238:[C12H12N2+2H]+H+;188.1075:[C12H12NO+H]+H+;216.1032:[C13H12NO2+H]+H+;233.1292:[C13H15N2O2+H]+H+;234.132:[C13H15N2O2+2H]+H+;243.1145:[C14H14N2O2]+H+;244.0972:[C13H13N2O3-H]+ UHFFFAOYSA HTXAKOWTTUTRIK 213.66118852224912 68.0498_29.3;69.0567_5.3;71.0363_4.1;77.0395_4.4;78.0419_3.2;84.0446_20.0;86.0605_543.2;87.0639_15.6;92.0581_2.5;94.0733_2.7;95.0621_4.1;96.0461_3.9;97.0527_2.6;104.0582_10.0;105.0457_5.2;112.0402_8.7;113.0357_6.1;119.073_6.2;120.0813_999.0;121.0846_62.4;122.0898_3.0;125.0715_6.9;127.0487_3.6;129.0662_6.9;130.0643_2.8;131.0498_31.8;131.0804_2.7;141.0662_9.4;142.0728_3.2;151.0515_8.1;170.0694_231.0;171.072_20.6;171.1018_5.4;172.073_3.9;187.1238_13.1;188.1075_9.4;216.1032_9.4;233.1292_131.1;234.132_21.2;243.1145_3.4;244.0972_4.1 41 67 385 385_CNP0269818 0.3779117291355852 0.6070584229044772 InChI=1S/C19H16O/c20-19-17(13-15-7-3-1-4-8-15)11-12-18(19)14-16-9-5-2-6-10-16/h1-10,13-14H,11-12H2 843.0;348.0;348.0;448.0;612.0;712.0;2020.0;2120.0;1160.0;696.0;796.0;1920.0;1639.0;1539.0;1439.0;796.0;1639.0;1539.0;1439.0;796.0;696.0;696.0;1408.0;1308.0;1244.0;712.0;612.0;1291.0;612.0;1920.0;1439.0;696.0;796.0 2 77.0395:[c]1[c][c][c][c][c]1;78.0419:[c]1[c][c][c][c][c]1;79.0539:[c]1[c][c][c][c][c]1;91.0551:[c]1[c][c][c]c([c]1)[C];92.0581:[c]1[c][c][c]c([c]1)[C];93.0706:[c]([c])[c][C]=[C][C][C];94.0733:[c]([c])[c][C]=[C][C][C];96.0461:[C]1[C]C(=[C])C([C]1)=O;103.0547:[c]1[c][c][c]c([c]1)[C]=[C];104.0582:[c]1[c][c][c]c([c]1)[C]=[C];105.0707:[c]([c])c([c])[C]=[C][C][C];112.0402:[c]1[c][c][c]c([c]1)[C]=[C][C];113.0357:[c]1[c][c][c]c([c]1)[C]=[C][C];114.0556:[c]1[c][c][c]c([c]1)[C]=[C][C];115.0587:[c]1[c][c][c]c([c]1)[C]=[C][C];126.0428:[c]1[c][c][c]c([c]1)[C]=C([C])[C];127.0487:[c]1[c][c][c]c([c]1)[C]=C([C])[C];128.0646:[c]1[c][c][c]c([c]1)[C]=C([C])[C];129.0662:[c]1[c][c][c]c([c]1)[C]=[C][C][C];131.0498:[c]1[c][c][c]c([c]1)[C]=[C][C]=O;131.0804:[c]1[c][c][c]c([c]1)[C]=[C][C][C];141.0662:[c]1[c][c][c]c([c]1)[C]=[C][C][C][C];142.0728:[c]1[c][c][c]c([c]1)[C]=[C][C][C][C];153.0668:[c]1[c][c][c]c([c]1)[C]=[C][C][C][C]=[C];169.0615:[c]1[c][c][c]c([c]1)[C]=C2[C][C][C]C2=O;170.0694:[c]1[c][c][c]c([c]1)[C]=C2[C][C][C]C2=O;170.0973:[c]1[c][c][c]c([c]1)[C]=C2[C][C]C(=[C])[C]2;171.072:[c]1[c][c][c]c([c]1)[C]=C2[C][C][C]C2=O;206.1189:[c]1[c][c][c]c([c]1)[C]=[C][C][C][C]=[C]c([c][c])[c];216.1032:[c]1[c][c][c]c([c]1)[C]=[C][C][C]=[C]c2[c][c][c][c][c]2;233.1292:[c]1[c][c][c]c([c]1)[C]=[C][C][C][C]=[C]c2[c][c][c][c][c]2;234.132:[c]1[c][c][c]c([c]1)[C]=[C][C][C][C]=[C]c2[c][c][c][c][c]2;243.1145:[c]1[c][c][c]c([c]1)[C]=C2[C][C]C(=[C]c3[c][c][c][c][c]3)[C]2 260.120115132 CNP0028599 C19H16O 77.0395:[C6H5]+;78.0419:[C6H5]+H+;79.0539:[C6H5+H]+H+;91.0551:[C7H6]+H+;92.0581:[C7H6+H]+H+;93.0706:[C7H7+H]+H+;94.0733:[C7H7+2H]+H+;96.0461:[C6H5O+2H]+H+;103.0547:[C8H6]+H+;104.0582:[C8H6+H]+H+;105.0707:[C8H8]+H+;112.0402:[C9H6-2H]+;113.0357:[C9H6-H]+;114.0556:[C9H6]+;115.0587:[C9H8-H]+;126.0428:[C10H8-2H]+;127.0487:[C10H8-H]+;128.0646:[C10H8]+;129.0662:[C10H10-H]+;131.0498:[C9H6O]+H+;131.0804:[C10H10]+H+;141.0662:[C11H10-H]+;142.0728:[C11H10]+;153.0668:[C12H11-2H]+;169.0615:[C12H10O-H]+;170.0694:[C12H10O]+;170.0973:[C13H11+2H]+H+;171.072:[C12H10O]+H+;206.1189:[C16H14]+;216.1032:[C17H12]+;233.1292:[C18H16]+H+;234.132:[C18H16+H]+H+;243.1145:[C19H16-H]+ UHFFFAOYSA CVTOCKKPVXJIJK 211.03137828188449 77.0395_4.4;78.0419_3.2;79.0539_3.1;91.0551_36.2;92.0581_2.5;93.0706_21.9;94.0733_2.7;96.0461_3.9;103.0547_156.1;104.0582_10.0;105.0707_12.5;112.0402_8.7;113.0357_6.1;114.0556_118.6;115.0587_8.1;126.0428_40.0;127.0487_3.6;128.0646_5.1;129.0662_6.9;131.0498_31.8;131.0804_2.7;141.0662_9.4;142.0728_3.2;153.0668_10.0;169.0615_41.8;170.0694_231.0;170.0973_33.1;171.072_20.6;206.1189_2.5;216.1032_9.4;233.1292_131.1;234.132_21.2;243.1145_3.4 33 67 385 385_CNP0028599 0.3567660962261088 0.6033489075393682 InChI=1S/C14H16N2O3/c1-8(2)16-6-5-12-11(13(16)17)7-10(9(3)15-12)14(18)19-4/h5-8H,1-4H3 610.0;843.0;1001.0;448.0;1001.0;1001.0;1920.0;753.0;653.0;753.0;1144.0;1539.0;1439.0;1044.0;1044.0;1308.0;1225.0;1225.0;1325.0;1201.0;1968.0;2068.0;2168.0;1673.0;1629.0;2168.0;2168.0;2068.0;796.0;1630.0;1201.0;1772.0;1191.0;1574.0;1291.0;2168.0;1303.0;1686.0;653.0;753.0 2 58.0657:[C]([C])([C])[n];68.0498:[c]([c])n[C][C];69.0567:[c]([c])n[C][C];71.0363:[C]([C])nc=O;78.0419:[c]([C])n[c][c][c];84.0446:[C]([C])([C])nc=O;86.0605:[C]([C])([C])nc=O;87.0639:[C]([C])([C])nc=O;92.0581:c1([C])[c][c][c][c]n1;94.0733:[c]([c])n([C]([C])[C])[c];95.0621:[c]([c])n([C]([C])[C])[c];96.0461:[c]([c])n([C][C])c=O;97.0527:[c]([c])n([C][C])c=O;104.0582:c1([C])[c][c][c]c([c])n1;112.0402:c([C])([c]C(=O)O[C])[n];113.0357:c([C])([c]C(=O)O[C])[n];114.0556:c([C])([c]C(=O)O[C])[n];119.073:[c][c]c1[c][c][c]c([C])n1;120.0813:[c]1[c][c][c][c]n1[C]([C])[C];121.0846:[c]1[c][c][c][c]n1[C]([C])[C];122.0898:[c]1[c][c][c][c]n1[C]([C])[C];125.0715:[c]([C])c([c][c])C(=O)O[C];126.0428:[c]([c][c]c=O)C(=O)O[C];130.0643:[c]1[c][c]c([c])[c]n1[C]([C])[C];131.0498:[c]1[c]c([c][c]n1[C]([C])[C])[n];131.0804:[c]1[c][c]c([c])[c]n1[C]([C])[C];151.0515:c1([C])c([c][c][c]n1)C(=O)O[C];153.0668:[c]([C])c([c][c]c=O)C(=O)O[C];171.1018:[c]([c]c1[c][c][c]c([C])n1)n[C]([C])[C];172.073:[c]1[c]c(c([c])c(n1[C][C])=O)n[c][C];187.1238:[c]1[c]c2c([c][c]c([C])n2)[c]n1[C]([C])[C];188.1075:[c]1[c][c]c([c][c][c][C])c(n1[C]([C])[C])=O;188.1253:[c]1[c]c2c([c][c]c([C])n2)[c]n1[C]([C])[C];206.1189:[c]1[c][c]c([c][c]C(=O)O[C])[c]n1[C]([C])[C];215.1197:[c]1[c]c2c([c]c(c([C])n2)[C]=O)[c]n1[C]([C])[C];216.1032:[c]1[c][c]c([c]c([c][C])[C]=O)c(n1[C]([C])[C])=O;233.1292:[c]([c]c1[c][c]c(c([C])n1)C(=O)O[C])n[C]([C])[C];234.132:[c]([c]c1[c][c]c(c([C])n1)C(=O)O[C])n[C]([C])[C];243.1145:[c]1[c]c2c([c]c(c([C])n2)C(=O)O[C])[c]n1[C]([C])[C];244.0972:[c]1[c]c2c([c]c(c([C])n2)C(=O)O[C])c(n1[C][C])=O 260.116092372 CNP0397845 C14H16N2O3 58.0657:[C3H7N]+H+;68.0498:[C4H6N]+;69.0567:[C4H6N]+H+;71.0363:[C3H4NO]+H+;78.0419:[C5H4N]+;84.0446:[C4H7NO-H]+;86.0605:[C4H7NO]+H+;87.0639:[C4H7NO+H]+H+;92.0581:[C6H4N+H]+H+;94.0733:[C6H9N-H]+;95.0621:[C6H9N]+;96.0461:[C5H6NO]+;97.0527:[C5H6NO]+H+;104.0582:[C7H5N]+H+;112.0402:[C5H6NO2]+;113.0357:[C5H6NO2]+H+;114.0556:[C5H6NO2+H]+H+;119.073:[C8H6N+2H]+H+;120.0813:[C8H9N]+H+;121.0846:[C8H9N+H]+H+;122.0898:[C8H9N+2H]+H+;125.0715:[C7H7O2+H]+H+;126.0428:[C6H4O3+H]+H+;130.0643:[C9H10N-2H]+;131.0498:[C8H9N2-2H]+;131.0804:[C9H10N-H]+;151.0515:[C8H7NO2+H]+H+;153.0668:[C8H7O3+H]+H+;171.1018:[C11H13N2-2H]+;172.073:[C10H10N2O-2H]+;187.1238:[C12H13N2+H]+H+;188.1075:[C12H13NO]+H+;188.1253:[C12H13N2+2H]+H+;206.1189:[C12H13NO2+2H]+H+;215.1197:[C13H12N2O+2H]+H+;216.1032:[C13H12NO2+H]+H+;233.1292:[C13H16N2O2]+H+;234.132:[C13H16N2O2+H]+H+;243.1145:[C14H16N2O2-H]+;244.0972:[C13H13N2O3-H]+ UHFFFAOYSA PGGMVMUPMDADHQ 209.74184154090432 58.0657_4.6;68.0498_29.3;69.0567_5.3;71.0363_4.1;78.0419_3.2;84.0446_20.0;86.0605_543.2;87.0639_15.6;92.0581_2.5;94.0733_2.7;95.0621_4.1;96.0461_3.9;97.0527_2.6;104.0582_10.0;112.0402_8.7;113.0357_6.1;114.0556_118.6;119.073_6.2;120.0813_999.0;121.0846_62.4;122.0898_3.0;125.0715_6.9;126.0428_40.0;130.0643_2.8;131.0498_31.8;131.0804_2.7;151.0515_8.1;153.0668_10.0;171.1018_5.4;172.073_3.9;187.1238_13.1;188.1075_9.4;188.1253_2.6;206.1189_2.5;215.1197_16.2;216.1032_9.4;233.1292_131.1;234.132_21.2;243.1145_3.4;244.0972_4.1 40 67 385 385_CNP0397845 0.35733373572239613 0.5890838125264446 InChI=1S/C11H20N2O3S/c1-17-7-6-9(10(14)15)13-11(16)12-8-4-2-3-5-8/h8-9H,2-7H2,1H3,(H,14,15)(H2,12,13,16) 1509.0;360.0;1409.0;372.0;1309.0;1001.0;448.0;1001.0;1001.0;1101.0;1101.0;853.0;765.0;665.0;765.0;1201.0;1201.0;1101.0;1101.0;653.0;653.0;1161.0;753.0;653.0;708.0;1168.0;1068.0;908.0;968.0;1191.0;968.0;1144.0;1168.0;348.0;1156.0;1639.0 2 58.0657:[C]([C])[C][N];68.0498:[C]([C])[C]([C])[N];69.0567:[C]([C])[C]([C])[N];71.0363:[C]([C])N=[C][O];77.0395:[C]([C])S[C];84.0446:[C]([C])[C]N=[C][O];85.0402:[C]([C])N=C([N])[O];86.0605:[C]([C])[C]N=[C][O];87.0639:[C]([C])N=C([N])[O];91.0551:[C]([C][C])S[C];92.0581:[C]1[C][C][C]([C]1)N=[C];94.0733:[C]1[C][C][C]([C]1)N=[C];95.0621:[C]1[C][C][C]([C]1)N=[C];96.0461:[C]([C])[C]([C])N=[C][O];97.0404:[C]([C])[C]N=C([N])[O];97.0527:[C]([C])[C]([C])N=[C][O];98.0479:[C]([C])[C]N=C([N])[O];103.0547:[C]([C][C][N])S[C];104.0582:[C]([C][C][N])S[C];105.0457:C([C][N][C][O])(=O)[O];105.0707:[C]([C][C][N])S[C];131.0498:[C]([C])(C(=O)[O])[N]C(=[N])[O];168.0799:[C]1[C][C][C]([C]1)N=C([N][C][C]=O)[O];169.0615:[C][C][C](C(=O)[O])[N]C(=N[C][C])[O];170.0694:[C][C][C](C(=O)[O])[N]C(=N[C][C])[O];170.0973:[C]1[C][C][C]([C]1)N=C([N][C][C]=O)[O];171.072:[C][C][C](C(=O)[O])[N]C(=N[C][C])[O];171.1018:[C]1[C][C][C]([C]1)N=C([N][C][C][O])[O];172.073:[C][C][C](C(=O)[O])[N]C(=N[C][C])[O];188.1075:[C]([C])[C]N=C([N][C][C][C]S[C])[O];188.1253:[C]([C])[C]N=C([N][C]([C][C])C(=O)[O])[O];215.1197:[C]1[C][C][C]([C]1)N=C([N][C][C][C]S[C])[O];216.1032:[C]([C])[C]N=C([N][C]([C][C]S[C])[C]=O)[O];233.1292:[C]([C])[C]([C])N=C([N][C]([C][C]S[C])[C][O])[O];243.1145:[C]1[C][C][C]([C]1)N=C([N][C]([C][C]S[C])[C]=O)[O];244.0972:[C]1[C][C][C]([C]1)N=C([N][C]([C][C][S])C(=O)[O])[O] 260.1194635 CNP0390129 C11H20N2O3S 58.0657:[C3H5N+2H]+H+;68.0498:[C4H7N-H]+;69.0567:[C4H7N]+;71.0363:[C3H4NO]+H+;77.0395:[C3H7S+H]+H+;84.0446:[C4H6NO]+;85.0402:[C3H5N2O]+;86.0605:[C4H6NO+H]+H+;87.0639:[C3H5N2O+H]+H+;91.0551:[C4H8S+2H]+H+;92.0581:[C6H7N-H]+;94.0733:[C6H7N]+H+;95.0621:[C6H7N+H]+H+;96.0461:[C5H8NO-2H]+;97.0404:[C4H7N2O-2H]+;97.0527:[C5H8NO-H]+;98.0479:[C4H7N2O-H]+;103.0547:[C4H9NS]+;104.0582:[C4H9NS]+H+;105.0457:[C3H4NO3+2H]+H+;105.0707:[C4H9NS+H]+H+;131.0498:[C4H6N2O3]+H+;168.0799:[C8H11N2O2]+H+;169.0615:[C7H11N2O3-2H]+;170.0694:[C7H11N2O3-H]+;170.0973:[C8H11N2O2+2H]+H+;171.072:[C7H11N2O3]+;171.1018:[C8H13N2O2+H]+H+;172.073:[C7H11N2O3]+H+;188.1075:[C8H14N2OS+H]+H+;188.1253:[C8H13N2O3+2H]+H+;215.1197:[C10H18N2OS]+H+;216.1032:[C9H14N2O2S+H]+H+;233.1292:[C10H18N2O2S+2H]+H+;243.1145:[C11H18N2O2S]+H+;244.0972:[C10H17N2O3S-H]+ UHFFFAOYSA KBXYPOGRYCXOFB 204.7828745810257 58.0657_4.6;68.0498_29.3;69.0567_5.3;71.0363_4.1;77.0395_4.4;84.0446_20.0;85.0402_4.7;86.0605_543.2;87.0639_15.6;91.0551_36.2;92.0581_2.5;94.0733_2.7;95.0621_4.1;96.0461_3.9;97.0404_6.9;97.0527_2.6;98.0479_21.9;103.0547_156.1;104.0582_10.0;105.0457_5.2;105.0707_12.5;131.0498_31.8;168.0799_5.7;169.0615_41.8;170.0694_231.0;170.0973_33.1;171.072_20.6;171.1018_5.4;172.073_3.9;188.1075_9.4;188.1253_2.6;215.1197_16.2;216.1032_9.4;233.1292_131.1;243.1145_3.4;244.0972_4.1 36 67 385 385_CNP0390129 0.3668630411246529 0.5800631651622282 InChI=1S/C14H16N2O3/c17-10-5-3-9(4-6-10)8-11-14(19)16-7-1-2-12(16)13(18)15-11/h3-6,11-12,17H,1-2,7-8H2,(H,15,18) 1549.0;360.0;753.0;653.0;1044.0;808.0;908.0;1572.0;1392.0;1306.0;1592.0;1506.0;808.0;908.0;1977.0;2077.0;1070.0;796.0;1406.0;696.0;1306.0;1013.0;1113.0;1213.0;1657.0;1101.0;1757.0;1549.0;1013.0;1001.0;1001.0;1101.0;1061.0;1549.0;1070.0;653.0;753.0;1201.0;348.0;348.0;1784.0;1877.0;1977.0;1549.0;1113.0;753.0;653.0;753.0 2 58.0657:[C]([C])[N][C];68.0498:[C]1[C][C][N][C]1;69.0567:[C]1[C][C][N][C]1;71.0363:[C]([C])N=[C][O];77.0395:[c]1[c][c][c][c][c]1;78.0419:[c]1[c][c][c][c][c]1;79.0539:[c][c]c([c][c])[C];84.0446:[C]([C])N([C])[C]=O;85.0402:C([C][N][C])(=[N])[O];86.0605:[C]([C])N([C])[C]=O;87.0639:C([C][N][C])(=[N])[O];91.0551:[c]1[c]c([c][c][c]1)[C];92.0581:[c]1[c]c([c][c][c]1)[C];93.0706:[c][c]c([c][c])[C][C];94.0733:[c][c]c([c][c])[C][C];95.0621:[C]1[C][C][N][C]1[C]=[N];96.0461:[C]1[C][C]N([C]1)[C]=O;97.0404:[C]([C])(C(=[N])[O])[N][C];97.0527:[C]1[C][C]N([C]1)[C]=O;98.0479:[C]([C])(C(=[N])[O])[N][C];103.0547:[c]1[c]c([c][c][c]1)[C][C];104.0582:[c]1[c]c([c][c][c]1)[C][C];105.0707:[c]1[c]c([c][c][c]1)[C][C];112.0402:[C]([C])([C][O])N([C])[C]=O;113.0357:C=1([C][N]C([C]N1)=O)[O];114.0556:[C]([C])([C][O])N([C])[C]=O;115.0587:C([C]N([C])[C]=O)(=[N])[O];123.056:[C]1[C][C]N([C]1[C]=[N])[C]=O;125.0715:[C]1[C][C][N][C]1C(=N[C])[O];126.0428:[C]1([C])C([N][C]C(=N1)[O])=O;127.0487:[C]1([C])C([N][C]C(=N1)[O])=O;128.0646:[C]1[C][C]N([C]1[C][O])[C]=O;129.0662:[C]([C])(C(=[N])[O])N([C])[C]=O;131.0498:[c]1[c]c([c][c][c]1)[C][C][C]=O;141.0662:[C]1[C][C]N([C]1C(=[N])[O])[C]=O;142.0728:[C]1[C][C]N([C]1C(=[N])[O])[C]=O;151.0515:[C]([C])[C]1C(=N[C]([C])C([N]1)=O)[O];153.0668:[C]1[C][C]N2[C]1C(=N[C]C2=O)[O];168.0799:[C]1[C][C]N2[C]1C(=N[C]([C])C2=O)[O];172.073:[C]1[C][C]N2[C]1[C]=N[C]([C][c][c])C2=O;188.1075:[C]1[C][C]N([C]1)C([C][C]c([c][c])[c][c])=O;205.1352:[C]1[C][C][N][C]1C(=N[C][C]c([c][c])[c][c])[O];206.1189:[c]1[c]c([c][c]c1[O])[C][C]C(N([C])[C][C])=O;215.1197:[C]1[C][C][N][C]1C(=N[C][C]c2[c][c][c][c][c]2)[O];216.1032:[C]1[C][C]N([C]1)C([C][C]c2[c][c]c([c][c]2)[O])=O;233.1292:[C]1[C][C][N][C]1C(=N[C][C]c2[c][c]c([c][c]2)[O])[O];234.132:[C]1[C][C][N][C]1C(=N[C][C]c2[c][c]c([c][c]2)[O])[O];243.1145:[C]1[C][C]N2[C]1C(=N[C]([C]c3[c][c][c][c][c]3)C2=O)[O] 260.116092372 CNP0320469 C14H16N2O3 58.0657:[C3H5N+2H]+H+;68.0498:[C4H7N-H]+;69.0567:[C4H7N]+;71.0363:[C3H4NO]+H+;77.0395:[C6H3+H]+H+;78.0419:[C6H3+2H]+H+;79.0539:[C6H6]+H+;84.0446:[C4H5NO]+H+;85.0402:[C3H4N2O]+H+;86.0605:[C4H5NO+2H]+H+;87.0639:[C3H4N2O+2H]+H+;91.0551:[C7H5+H]+H+;92.0581:[C7H5+2H]+H+;93.0706:[C7H7+H]+H+;94.0733:[C7H7+2H]+H+;95.0621:[C5H5N2+H]+H+;96.0461:[C5H7NO-H]+;97.0404:[C4H6N2O-H]+;97.0527:[C5H7NO]+;98.0479:[C4H6N2O]+;103.0547:[C8H6]+H+;104.0582:[C8H6+H]+H+;105.0707:[C8H6+2H]+H+;112.0402:[C5H6NO2]+;113.0357:[C4H3N2O2+H]+H+;114.0556:[C5H6NO2+H]+H+;115.0587:[C4H4N2O2+2H]+H+;123.056:[C6H6N2O]+H+;125.0715:[C6H9N2O]+;126.0428:[C5H5N2O2]+H+;127.0487:[C5H5N2O2+H]+H+;128.0646:[C6H8NO2+H]+H+;129.0662:[C5H6N2O2+2H]+H+;131.0498:[C9H5O+H]+H+;141.0662:[C6H8N2O2]+H+;142.0728:[C6H8N2O2+H]+H+;151.0515:[C7H9N2O2-2H]+;153.0668:[C7H9N2O2]+;168.0799:[C8H11N2O2]+H+;172.073:[C10H10N2O-2H]+;188.1075:[C12H14NO]+;205.1352:[C12H15N2O+H]+H+;206.1189:[C12H13NO2+2H]+H+;215.1197:[C13H13N2O+H]+H+;216.1032:[C13H15NO2-H]+;233.1292:[C13H16N2O2]+H+;234.132:[C13H16N2O2+H]+H+;243.1145:[C14H14N2O2]+H+ UHFFFAOYSA LSGOTAXPWMCUCK 201.64703200897569 58.0657_4.6;68.0498_29.3;69.0567_5.3;71.0363_4.1;77.0395_4.4;78.0419_3.2;79.0539_3.1;84.0446_20.0;85.0402_4.7;86.0605_543.2;87.0639_15.6;91.0551_36.2;92.0581_2.5;93.0706_21.9;94.0733_2.7;95.0621_4.1;96.0461_3.9;97.0404_6.9;97.0527_2.6;98.0479_21.9;103.0547_156.1;104.0582_10.0;105.0707_12.5;112.0402_8.7;113.0357_6.1;114.0556_118.6;115.0587_8.1;123.056_3.5;125.0715_6.9;126.0428_40.0;127.0487_3.6;128.0646_5.1;129.0662_6.9;131.0498_31.8;141.0662_9.4;142.0728_3.2;151.0515_8.1;153.0668_10.0;168.0799_5.7;172.073_3.9;188.1075_9.4;205.1352_2.9;206.1189_2.5;215.1197_16.2;216.1032_9.4;233.1292_131.1;234.132_21.2;243.1145_3.4 48 67 385 385_CNP0320469 0.9064626320414422 0.576325033479421 InChI=1S/C14H16N2O3/c1-16-12(18)5-8-13-7-4-10(9-15)19-14(13,16)6-2-3-11(13)17/h4H,2-3,5-8H2,1H3 1596.0;820.0;1461.0;405.0;1361.0;653.0;1404.0;753.0;653.0;753.0;1404.0;1392.0;1713.0;1349.0;1504.0;1449.0;1404.0;1404.0;1504.0;1349.0;1349.0;1361.0;1392.0;1349.0;1404.0;1404.0;1573.0;1473.0;1373.0;1573.0;972.0;1473.0;1268.0;653.0;753.0 2 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58.0657_4.6;68.0498_29.3;69.0567_5.3;92.0581_2.5;94.0733_2.7;95.0621_4.1;96.0461_3.9;104.0582_10.0;112.0402_8.7;119.073_6.2;120.0813_999.0;121.0846_62.4;122.0898_3.0;125.0715_6.9;126.0428_40.0;127.0487_3.6;130.0643_2.8;131.0498_31.8;131.0804_2.7;141.0662_9.4;151.0515_8.1;153.0668_10.0;168.0799_5.7;169.0615_41.8;170.0694_231.0;171.072_20.6;171.1018_5.4;172.073_3.9;188.1075_9.4;206.1189_2.5;215.1197_16.2;216.1032_9.4;233.1292_131.1;234.132_21.2;243.1145_3.4;244.0972_4.1 36 67 385 385_CNP0121849 0.3593817919352819 0.5729599198084308 InChI=1S/C14H16N2O3/c17-13-14(18,9-5-1-3-7-11(9)15-13)10-6-2-4-8-12(10)16-19/h1,3,5,7,10,18-19H,2,4,6,8H2,(H,15,17) 222.0;918.0;1018.0;696.0;653.0;753.0;1161.0;796.0;696.0;796.0;770.0;570.0;570.0;1244.0;1144.0;1256.0;1449.0;1349.0;1349.0;1449.0;1857.0;1349.0;1449.0;1183.0;1266.0;975.0;1061.0;961.0;1056.0;1056.0;1266.0;1256.0;1366.0;1714.0;1549.0;1383.0;753.0;1061.0 2 68.0498:[C]([C])[C][C]=[N];69.0567:[C]([C])[C][C]=[N];71.0363:[C]([C])[C]=N[O];77.0395:[c]1[c][c][c][c][c]1;78.0419:[c]1[c][c][c][c][c]1;79.0539:[C]1[C][C][C][C][C]1;84.0446:[C]([C])[C][C]=N[O];86.0605:[C]([C])[C][C]=N[O];87.0639:[C]([C])[C][C]=N[O];92.0581:[C]1[C][C][C]C([C]1)=[N];94.0733:[C]1[C][C][C]C([C]1)=[N];95.0621:[C]1[C][C][C]C([C]1)=[N];96.0461:[C]([C])C([C][C])=N[O];97.0527:[C]([C])C([C][C])=N[O];104.0582:[c]1[c][c][c]c([c]1)N=[C];112.0402:[C]([C])[C][C](C(=[N])[O])[O];113.0357:[C]([C])[C][C](C(=[N])[O])[O];114.0556:[C]([C])[C][C](C(=[N])[O])[O];115.0587:[C]([C])[C][C](C(=[N])[O])[O];125.0715:[C]([C][C][C][C]([C][O])[O])[C];128.0646:[C][C][C][C][C](C(=[N])[O])[O];131.0498:[c]1[c][c]c([c][c]1)[C]([C][C])[O];151.0515:[C]1[C][C][C](C([C]1)=[N])[C]([C][O])[O];153.0668:[C]1[C][C][C]([C][C]1)[C](C(=[N])[O])[O];168.0799:[C]1[C][C][C](C([C]1)=[N])[C](C(=[N])[O])[O];169.0615:[C]1[C][C][C](C([C]1)=N[O])[C]([C][O])[O];170.0694:[C]1[C][C][C](C([C]1)=N[O])[C]([C][O])[O];171.072:[c]1[c][c]c2c([c]1)N=[C]C2([C][C][C])[O];172.073:[c]1[c][c]c2c([c]1)N=[C]C2([C][C][C])[O];187.1238:[c]1[c][c]c([c][c]1)[C]([C]2[C][C][C][C][C]2)[O];188.1075:[c]1[c][c]c2c([c]1)N=[C]C2([C][C][C][C])[O];188.1253:[c]1[c][c]c([c][c]1)[C]([C]2[C][C][C][C][C]2)[O];205.1352:[c]1[c][c]c([c][c]1)C([C][C][C][C][C])([C][O])[O];206.1189:[c]1[c][c]c([c][c]1)[C]([C]([C])C([C][C])=N[O])[O];215.1197:[c]1[c][c]c(c([c]1)[N])[C]([C]2[C][C][C][C]C2=[N])[O];216.1032:[c]1[c][c]c([c][c]1)[C]([C]2[C][C][C][C]C2=N[O])[O];233.1292:[c]1[c][c]c(c([c]1)[N])[C]([C]2[C][C][C][C]C2=N[O])[O];243.1145:[c]1[c][c]c2c([c]1)N=C(C2([C]3[C][C][C][C]C3=[N])[O])[O] 260.116092372 CNP0076421 C14H16N2O3 68.0498:[C4H5N]+H+;69.0567:[C4H5N+H]+H+;71.0363:[C3H5NO]+;77.0395:[C6H4]+H+;78.0419:[C6H4+H]+H+;79.0539:[C6H9-2H]+;84.0446:[C4H7NO-H]+;86.0605:[C4H7NO]+H+;87.0639:[C4H7NO+H]+H+;92.0581:[C6H8N-2H]+;94.0733:[C6H8N]+;95.0621:[C6H8N]+H+;96.0461:[C5H8NO-2H]+;97.0527:[C5H8NO-H]+;104.0582:[C7H3N+2H]+H+;112.0402:[C5H7NO2-H]+;113.0357:[C5H7NO2]+;114.0556:[C5H7NO2]+H+;115.0587:[C5H7NO2+H]+H+;125.0715:[C7H11O2-2H]+;128.0646:[C6H9NO2]+H+;131.0498:[C9H8O-H]+;151.0515:[C8H9NO2]+;153.0668:[C8H11NO2]+;168.0799:[C8H10N2O2+H]+H+;169.0615:[C8H12NO3-H]+;170.0694:[C8H12NO3]+;171.072:[C11H9NO]+;172.073:[C11H9NO]+H+;187.1238:[C13H14O]+H+;188.1075:[C12H11NO+2H]+H+;188.1253:[C13H14O+H]+H+;205.1352:[C13H15O2+H]+H+;206.1189:[C12H13NO2+2H]+H+;215.1197:[C13H12N2O+2H]+H+;216.1032:[C13H15NO2-H]+;233.1292:[C13H15N2O2+H]+H+;243.1145:[C14H14N2O2]+H+ UHFFFAOYSA OJIYDUKNRZAATI 199.17773481989417 68.0498_29.3;69.0567_5.3;71.0363_4.1;77.0395_4.4;78.0419_3.2;79.0539_3.1;84.0446_20.0;86.0605_543.2;87.0639_15.6;92.0581_2.5;94.0733_2.7;95.0621_4.1;96.0461_3.9;97.0527_2.6;104.0582_10.0;112.0402_8.7;113.0357_6.1;114.0556_118.6;115.0587_8.1;125.0715_6.9;128.0646_5.1;131.0498_31.8;151.0515_8.1;153.0668_10.0;168.0799_5.7;169.0615_41.8;170.0694_231.0;171.072_20.6;172.073_3.9;187.1238_13.1;188.1075_9.4;188.1253_2.6;205.1352_2.9;206.1189_2.5;215.1197_16.2;216.1032_9.4;233.1292_131.1;243.1145_3.4 38 67 385 385_CNP0076421 0.35567047077112196 0.570156383999376 InChI=1S/C14H16N2O3/c1-18-13-9-16(6-7-19-10-13)14(17)12-4-2-11(8-15)3-5-12/h2-5,13H,6-7,9-10H2,1H3 1113.0;820.0;460.0;1013.0;696.0;796.0;896.0;1056.0;970.0;970.0;1438.0;1324.0;865.0;765.0;970.0;448.0;1170.0;1213.0;865.0;765.0;665.0;808.0;1453.0;1013.0;1584.0;1684.0;1651.0;1324.0;1224.0;1698.0;1451.0;665.0;1156.0;1180.0;1268.0;1596.0;2144.0 2 58.0657:[C][C][N][C];71.0363:[C][C][N][C]=O;77.0395:[c]1[c][c][c][c][c]1;78.0419:[c]1[c][c][c][c][c]1;79.0539:[c]1[c][c][c][c][c]1;84.0446:[C][C]N([C])[C]=O;86.0605:[C]([C][N])([C])O[C];87.0639:[C]([C][N])([C])O[C];91.0551:[c]1[c]c([c][c][c]1)[C];92.0581:[c][c]c([c][c])C#N;96.0461:[C]1[C][N][C][C][C]O1;97.0527:[C]1[C][N][C][C][C]O1;103.0547:[C]([C][N])([C][O])O[C];104.0582:[c]1[c]c([c][c][c]1)C#N;105.0707:[C]([C][N])([C][O])O[C];112.0402:[C]([C][N][C]=O)([C])O[C];113.0357:[C]1[C][N][C][C]([C]O1)[O];114.0556:[C]1[C][N][C][C]([C]O1)[O];115.0587:[C]1[C][N][C][C]([C]O1)[O];128.0646:[C]1[C]N([C][C][C]O1)[C]=O;130.0643:[c]1[c]c([c][c]c1[C][N])C#N;131.0498:[C]([C][N][C]=O)([C][O])O[C];151.0515:[C]1[C]N([C][C][C]O1)C([c][c])=O;153.0668:[C]1[C]N([C][C][C]O1)C([c][c])=O;168.0799:[c]1[c]c([c][c]c1[C]N([C][C])[C])C#N;169.0615:[C]1[C]N([C][C]([C]O1)O[C])C([c])=O;170.0694:[C]1[C]N([C][C]([C]O1)O[C])C([c])=O;171.072:[c]1[c]c([c][c]c1C(N([C][C])[C])=O)[C];171.1018:[c]1[c]c([c][c]c1[C]N([C][C])[C])C#N;172.073:[c]1[c]c([c][c]c1C([N][C][C])=O)C#N;206.1189:[c]1[c][c][c][c]c1C(N([C][C])[C][C]O[C])=O;215.1197:[c]1[c]c([c][c]c1C(N([C][C])[C][C][C])=O)C#N;216.1032:[c]1[c][c][c][c]c1C(N([C][C])[C][C]([C])O[C])=O;233.1292:[c]1[c]c([c][c]c1[C][N][C][C]([C]O[C])O[C])C#N;234.132:[c]([c][c]C#N)c([c])C(N([C][C])[C][C]([C])O[C])=O;243.1145:[c]1[c]c([c][c]c1C(N([C][C])[C][C]([C])O[C])=O)C#N;244.0972:[c]1[c]c([c][c]c1C(N2[C][C]O[C][C]([C]2)[O])=O)C#N 260.116092372 CNP0070212 C14H16N2O3 58.0657:[C3H6N+H]+H+;71.0363:[C3H4NO]+H+;77.0395:[C6H4]+H+;78.0419:[C6H4+H]+H+;79.0539:[C6H4+2H]+H+;84.0446:[C4H6NO]+;86.0605:[C4H8NO]+;87.0639:[C4H8NO]+H+;91.0551:[C7H4+2H]+H+;92.0581:[C6H4N+H]+H+;96.0461:[C5H8NO-2H]+;97.0527:[C5H8NO-H]+;103.0547:[C4H8NO2]+H+;104.0582:[C7H4N+H]+H+;105.0707:[C4H8NO2+2H]+H+;112.0402:[C5H8NO2-2H]+;113.0357:[C5H9NO2-2H]+;114.0556:[C5H9NO2-H]+;115.0587:[C5H9NO2]+;128.0646:[C6H8NO2+H]+H+;130.0643:[C8H4N2+H]+H+;131.0498:[C5H8NO3]+H+;151.0515:[C8H9NO2]+;153.0668:[C8H9NO2+H]+H+;168.0799:[C11H10N2-2H]+;169.0615:[C8H12NO3-H]+;170.0694:[C8H12NO3]+;171.072:[C11H10NO-H]+;171.1018:[C11H10N2]+H+;172.073:[C10H8N2O]+;206.1189:[C12H14NO2+H]+H+;215.1197:[C13H13N2O+H]+H+;216.1032:[C13H16NO2-2H]+;233.1292:[C13H14N2O2+2H]+H+;234.132:[C13H15N2O2+2H]+H+;243.1145:[C14H16N2O2-H]+;244.0972:[C13H13N2O3-H]+ UHFFFAOYSA WKJUFZRGJLDRPB 198.2031432426671 58.0657_4.6;71.0363_4.1;77.0395_4.4;78.0419_3.2;79.0539_3.1;84.0446_20.0;86.0605_543.2;87.0639_15.6;91.0551_36.2;92.0581_2.5;96.0461_3.9;97.0527_2.6;103.0547_156.1;104.0582_10.0;105.0707_12.5;112.0402_8.7;113.0357_6.1;114.0556_118.6;115.0587_8.1;128.0646_5.1;130.0643_2.8;131.0498_31.8;151.0515_8.1;153.0668_10.0;168.0799_5.7;169.0615_41.8;170.0694_231.0;171.072_20.6;171.1018_5.4;172.073_3.9;206.1189_2.5;215.1197_16.2;216.1032_9.4;233.1292_131.1;234.132_21.2;243.1145_3.4;244.0972_4.1 37 67 385 385_CNP0070212 0.354855681576791 0.5672435979603601 InChI=1S/C14H16N2O3/c1-14(2,3)19-13(18)16-11(8-17)7-9-6-10(15)4-5-12(9)16/h4-8H,15H2,1-3H3 843.0;1224.0;305.0;1324.0;1730.0;1730.0;1936.0;2649.0;1225.0;1936.0;2169.0;1774.0;1225.0;1530.0;1326.0;1226.0;1774.0;1730.0;2169.0;1573.0;1969.0;653.0;653.0;2069.0;1685.0;1968.0;1225.0;1225.0;1103.0;2068.0;1772.0;1091.0;753.0;448.0;2167.0 2 68.0498:[c][c]c([c])[N];69.0567:[c][c]c([c])[N];71.0363:c([c])([C]=O)[n];77.0395:[c]1[c][c][c][c][c]1;78.0419:[c]([c]c([c])[N])[c];79.0539:[c]([c])[c]c([c])[c];92.0581:[c]1[c]c([c][c][c]1)[N];94.0733:[c][c]c([c][c][c])[N];97.0527:C([C])([C])([C])O[C][n];103.0547:[C]([C])([C])OC([n])=O;104.0582:[c]1[c]c([c]c([c])[c]1)[N];105.0457:[c]1[c]c([c][c]c1[n])[N];114.0556:C([C])([C])([C])OC([n])=O;115.0587:C([C])([C])([C])OC([n])=O;119.073:[c]1[c]c([c]c([c][c])[c]1)[N];121.0846:[c]1[c]c([c]c([c])c1[n])[N];127.0487:[c]1[c]c([c]c([c][c][C])[c]1)[N];128.0646:C([C])([C])([C])OC(n[c])=O;129.0662:[c]1[c]c([c]c([c][c][C])[c]1)[N];130.0643:[c]1[c]c([c]c2[c][c]nc12)[N];131.0498:[c]1[c]c([c]c2[c][c]nc12)[N];131.0804:[c]1[c]c([c]c([c][c][C])[c]1)[N];151.0515:[c]1[c]c([c][c]c1nC(=O)[O])[N];153.0668:c([c])([C])nC(=O)OC([C])([C])[C];169.0615:c([c])([C]=O)nC(=O)OC([C])([C])[C];170.0694:c([c])([C]=O)nC(=O)OC([C])([C])[C];172.073:[c]1[c]c([c]c2[c]c([C])n(c12)[C]=O)[N];205.1352:[c]1[c]c([c]c([c])c1n[C]OC([C])([C])[C])[N];206.1189:[c]([c])c1c([c])[c][c]n1C(=O)OC([C])([C])[C];215.1197:[c]1[c]c([c]c2[c][c]n(c12)[C]OC([C])([C])[C])[N];216.1032:[c]1[c][c][c]c2[c][c]n(c12)C(=O)OC([C])([C])[C];233.1292:[c]1[c]c([c]c2[c][c]n(c12)C(=O)OC([C])([C])[C])[N];234.132:c1([c][c][N])[c]c([C])n(c1[c])C(=O)OC([C])([C])[C];243.1145:[c]1[c]c([c]c2[c]c([C])n(c12)C(=O)OC([C])([C])[C])[N];244.0972:[c]1[c][c][c]c2[c]c([C]=O)n(c12)C(=O)OC([C])([C])[C] 260.116092372 CNP0311350 C14H16N2O3 68.0498:[C4H5N]+H+;69.0567:[C4H5N+H]+H+;71.0363:[C3H2NO+2H]+H+;77.0395:[C6H2+2H]+H+;78.0419:[C5H5N-H]+;79.0539:[C6H4+2H]+H+;92.0581:[C6H5N]+H+;94.0733:[C6H6N+H]+H+;97.0527:[C5H9NO-2H]+;103.0547:[C4H6NO2+2H]+H+;104.0582:[C7H6N]+;105.0457:[C6H5N2]+;114.0556:[C5H9NO2-H]+;115.0587:[C5H9NO2]+;119.073:[C8H6N+2H]+H+;121.0846:[C7H6N2+2H]+H+;127.0487:[C9H7N-2H]+;128.0646:[C6H9NO2]+H+;129.0662:[C9H7N]+;130.0643:[C8H6N2]+;131.0498:[C8H6N2]+H+;131.0804:[C9H7N+H]+H+;151.0515:[C7H5N2O2+H]+H+;153.0668:[C8H11NO2]+;169.0615:[C8H11NO3]+;170.0694:[C8H11NO3]+H+;172.073:[C10H7N2O]+H+;205.1352:[C12H15N2O+H]+H+;206.1189:[C12H13NO2+2H]+H+;215.1197:[C13H15N2O]+;216.1032:[C13H12NO2+H]+H+;233.1292:[C13H15N2O2+H]+H+;234.132:[C13H15N2O2+2H]+H+;243.1145:[C14H16N2O2-H]+;244.0972:[C14H13NO3]+H+ UHFFFAOYSA FZNGVEZFQKACKD 197.19057306941627 68.0498_29.3;69.0567_5.3;71.0363_4.1;77.0395_4.4;78.0419_3.2;79.0539_3.1;92.0581_2.5;94.0733_2.7;97.0527_2.6;103.0547_156.1;104.0582_10.0;105.0457_5.2;114.0556_118.6;115.0587_8.1;119.073_6.2;121.0846_62.4;127.0487_3.6;128.0646_5.1;129.0662_6.9;130.0643_2.8;131.0498_31.8;131.0804_2.7;151.0515_8.1;153.0668_10.0;169.0615_41.8;170.0694_231.0;172.073_3.9;205.1352_2.9;206.1189_2.5;215.1197_16.2;216.1032_9.4;233.1292_131.1;234.132_21.2;243.1145_3.4;244.0972_4.1 35 67 385 385_CNP0311350 0.3482342923665622 0.5579347623475599 InChI=1S/C14H16N2O3/c17-14(18)10-1-2-12-11(8-15-13(12)7-10)9-16-3-5-19-6-4-16/h1-2,7-8,15H,3-6,9H2,(H,17,18) 1113.0;360.0;1225.0;1326.0;1125.0;1058.0;1773.0;1529.0;1201.0;305.0;305.0;1529.0;1729.0;1990.0;1990.0;1890.0;1529.0;1834.0;2285.0;796.0;1629.0;1729.0;1889.0;1989.0;853.0;653.0;653.0;1834.0;753.0;1729.0;1244.0;1013.0;1070.0;1944.0;1673.0;1944.0;1324.0;348.0;1685.0;1596.0;2144.0 2 58.0657:[C][C][N][C];68.0498:[C][C][N][C][C];69.0567:[C][C][N][C][C];71.0363:[C]([C][N])O[C];77.0395:[c]1[c][c][c][c][c]1;78.0419:c1([c]n[c][c]1)[C];84.0446:[C]([C][N][C])O[C];86.0605:[C]1[C][N][C][C]O1;87.0639:[C]1[C][N][C][C]O1;92.0581:c1([c]n[c]c1[c])[C];94.0733:c1([c]n[c]c1[c])[C];95.0621:[C][C][N][C][c][c][n];96.0461:[C]([C][N][C][c][c])[O];97.0527:[C]([C][N][C][c][c])[O];104.0582:c1([c]nc([c])c1[c])[C];105.0457:c1([c]n[c]c1[c])[C][N];112.0402:c([c])([c][c][n])C(=O)[O];113.0357:[c]1[c][c][c]c2c1[c][c]n2;119.073:[c]([c])c1c([c]nc1[c])[C];120.0813:[c]([c])c1c([c]nc1[c])[C];121.0846:[C][C][N][C]c1[c]n[c][c]1;122.0898:[C][C][N][C]c1[c]n[c][c]1;127.0487:[c]1[c][c][c]c2c1c([c]n2)[C];129.0662:[c]1[c][c][c]c2c1c([c]n2)[C];130.0643:[c]1[c][c][c]c2c1c([c]n2)[C];131.0498:[c]([c])c1c([c]nc1[c])[C][N];131.0804:[c]1[c][c][c]c2c1c([c]n2)[C];151.0515:[c]([c]c1[c]c([c]n1)[C])C(=O)[O];168.0799:[c]1[c][c][c]c2c1c([c]n2)[C]N([C])[C];171.1018:[c]1[c][c][c]c2c1c([c]n2)[C][N][C][C];172.073:[c]1[c]c([c]c2c1c([c]n2)[C][N])[C]=O;187.1238:[c]([c])c1c([c]nc1[c])[C]N([C][C])[C][C];188.1075:[c]1[c][c][c][c]c1[c][C]N2[C][C]O[C][C]2;188.1253:[c]([c])c1c([c]nc1[c])[C]N([C][C])[C][C];205.1352:[c]([c])c1c([c]nc1[c])[C]N2[C][C]O[C][C]2;215.1197:[c]1[c][c][c]c2c1c([c]n2)[C]N3[C][C]O[C][C]3;216.1032:[c]1[c]c([c][c]c1[c][C]N2[C][C]O[C][C]2)[C]=O;233.1292:[c]1[c]c([c]c2c1c([c]n2)[C][N][C][C]O[C])[C][O];234.132:[C][C]N([C][C])[C]c1[c]nc([c][c]C(=O)[O])c1[c];243.1145:[c]1[c]c([c]c2c1c([c]n2)[C]N3[C][C]O[C][C]3)[C]=O;244.0972:[c]1[c]c([c][c]c1c([c])[C]N2[C][C]O[C][C]2)C(=O)[O] 260.116092372 CNP0397315 C14H16N2O3 58.0657:[C3H6N+H]+H+;68.0498:[C4H8N-2H]+;69.0567:[C4H8N-H]+;71.0363:[C3H6NO-H]+;77.0395:[C6H2+2H]+H+;78.0419:[C5H4N]+;84.0446:[C4H8NO-2H]+;86.0605:[C4H8NO]+;87.0639:[C4H8NO]+H+;92.0581:[C6H5N]+H+;94.0733:[C6H5N+2H]+H+;95.0621:[C5H8N2-H]+;96.0461:[C5H7NO-H]+;97.0527:[C5H7NO]+;104.0582:[C7H6N]+;105.0457:[C6H5N2]+;112.0402:[C5H4NO2+H]+H+;113.0357:[C8H4N-H]+;119.073:[C8H7N+H]+H+;120.0813:[C8H7N+2H]+H+;121.0846:[C7H8N2]+H+;122.0898:[C7H8N2+H]+H+;127.0487:[C9H7N-2H]+;129.0662:[C9H7N]+;130.0643:[C9H7N]+H+;131.0498:[C8H7N2]+;131.0804:[C9H7N+H]+H+;151.0515:[C8H6NO2+2H]+H+;168.0799:[C11H10N2-2H]+;171.1018:[C11H11N2]+;172.073:[C10H6N2O+H]+H+;187.1238:[C12H15N2]+;188.1075:[C12H12NO+H]+H+;188.1253:[C12H15N2]+H+;205.1352:[C12H15N2O+H]+H+;215.1197:[C13H14N2O]+H+;216.1032:[C13H12NO2+H]+H+;233.1292:[C13H14N2O2+2H]+H+;234.132:[C13H15N2O2+2H]+H+;243.1145:[C14H14N2O2]+H+;244.0972:[C14H15NO3-H]+ UHFFFAOYSA PGNDNJYNINUQIJ 193.9545477785229 58.0657_4.6;68.0498_29.3;69.0567_5.3;71.0363_4.1;77.0395_4.4;78.0419_3.2;84.0446_20.0;86.0605_543.2;87.0639_15.6;92.0581_2.5;94.0733_2.7;95.0621_4.1;96.0461_3.9;97.0527_2.6;104.0582_10.0;105.0457_5.2;112.0402_8.7;113.0357_6.1;119.073_6.2;120.0813_999.0;121.0846_62.4;122.0898_3.0;127.0487_3.6;129.0662_6.9;130.0643_2.8;131.0498_31.8;131.0804_2.7;151.0515_8.1;168.0799_5.7;171.1018_5.4;172.073_3.9;187.1238_13.1;188.1075_9.4;188.1253_2.6;205.1352_2.9;215.1197_16.2;216.1032_9.4;233.1292_131.1;234.132_21.2;243.1145_3.4;244.0972_4.1 41 67 385 385_CNP0397315 0.3485333363319273 0.544979195496888 InChI=1S/C14H16N2O3/c1-14(2,3)19-13(18)16-11-6-4-5-9-7-10(8-17)15-12(9)11/h4-8,15H,1-3H3,(H,16,18) 360.0;2037.0;448.0;1325.0;1630.0;1572.0;1784.0;1730.0;1630.0;865.0;765.0;753.0;1530.0;1838.0;1672.0;853.0;1572.0;405.0;2167.0;1248.0;1148.0;1224.0;1048.0;961.0;1061.0;1248.0;1672.0;1324.0;2449.0;2549.0;1785.0;2649.0;820.0;1685.0;1325.0;808.0;1574.0;448.0;2167.0 2 68.0498:[c][c][c][c][N];71.0363:c([c])([C]=O)[n];77.0395:[c]1[c][c][c][c][c]1;78.0419:c1([c])[c][c]n[c]1;84.0446:[c]([c])[c]N=[C][O];91.0551:[c]1[c][c][c][c]c1[c];92.0581:[c]1[c][c][c]c([c]1)[n];96.0461:C([C])([C])([C])O[C]=[N];97.0527:C([C])([C])([C])O[C]=[N];103.0547:[C]([C])([C])OC(=[N])[O];104.0582:[c]1[c][c][c]c(c1[c])[n];105.0457:[c]1[c][c]c(c([c]1)[n])[N];112.0402:[C]([C])([C])OC(=N[c])[O];113.0357:[c]1[c][c][c]c2c1[c][c]n2;114.0556:[C]([C])([C])OC(=N[c])[O];115.0587:C([C])([C])([C])OC(=[N])[O];119.073:[c]([c][c])c1[c]c([C])n[c]1;126.0428:[c]1[c][c][c]c2c1[c]c([C])n2;127.0487:[c]1[c][c][c]c2c1[c]c([C])n2;128.0646:C([C])([C])([C])OC(=N[c])[O];129.0662:[c]1[c][c][c]c2c1[c]c([C])n2;130.0643:[c]1[c][c]c(c2c1[c][c]n2)[N];131.0498:[c]1[c][c]c(c2c1[c][c]n2)[N];131.0804:[c]1[c][c][c]c2c1[c]c([C])n2;151.0515:[c][c][c][c]N=C([O])O[C]([C])[C];153.0668:[c]([c])[c]N=C([O])OC([C])([C])[C];168.0799:c([c])([c][n])N=C([O])OC([C])([C])[C];170.0973:c([c])([c][n])N=C([O])OC([C])([C])[C];171.072:[c]1[c][c]c([c][c]1)N=[C]OC([C])([C])[C];171.1018:c([c])([c][n])N=C([O])OC([C])([C])[C];172.073:[c]1[c][c]c(c2c1[c]c([C]=O)n2)N=[C];188.1075:[c]1[c][c]c([c]c1[c])N=[C]OC([C])([C])[C];206.1189:[c]1[c][c]c([c]c1[c])N=C([O])OC([C])([C])[C];215.1197:[c]1[c][c]c(c2c1[c][c]n2)N=[C]OC([C])([C])[C];216.1032:[c]1[c][c]c([c]c1[c][c])N=C([O])OC([C])([C])[C];233.1292:[c]1[c][c]c(c2c1[c][c]n2)N=C([O])OC([C])([C])[C];234.132:c1([c])[c]c([C])nc1c([c])N=C([O])OC([C])([C])[C];243.1145:[c]1[c][c]c(c2c1[c]c([C]=O)n2)N=[C]OC([C])([C])[C];244.0972:[c]1[c][c]c(c2c1[c]c([C]=O)n2)N=C([O])O[C]([C])[C] 260.116092372 CNP0273871 C14H16N2O3 68.0498:[C4H3N+2H]+H+;71.0363:[C3H3NO+H]+H+;77.0395:[C6H3+H]+H+;78.0419:[C5H3N]+H+;84.0446:[C4H3NO+2H]+H+;91.0551:[C7H4+2H]+H+;92.0581:[C6H4N+H]+H+;96.0461:[C5H8NO-2H]+;97.0527:[C5H8NO-H]+;103.0547:[C4H7NO2+H]+H+;104.0582:[C7H5N]+H+;105.0457:[C6H4N2]+H+;112.0402:[C5H7NO2-H]+;113.0357:[C8H5N-2H]+;114.0556:[C5H7NO2]+H+;115.0587:[C5H10NO2-H]+;119.073:[C8H6N+2H]+H+;126.0428:[C9H6N-2H]+;127.0487:[C9H6N-H]+;128.0646:[C6H10NO2]+;129.0662:[C9H6N]+H+;130.0643:[C8H5N2]+H+;131.0498:[C8H5N2+H]+H+;131.0804:[C9H6N+2H]+H+;151.0515:[C8H10NO2-H]+;153.0668:[C8H12NO2-H]+;168.0799:[C8H12N2O2]+;170.0973:[C8H12N2O2+H]+H+;171.072:[C11H11NO-2H]+;171.1018:[C8H12N2O2+2H]+H+;172.073:[C10H6N2O+H]+H+;188.1075:[C12H12NO+H]+H+;206.1189:[C12H14NO2+H]+H+;215.1197:[C13H13N2O+H]+H+;216.1032:[C13H14NO2]+;233.1292:[C13H15N2O2+H]+H+;234.132:[C13H15N2O2+2H]+H+;243.1145:[C14H14N2O2]+H+;244.0972:[C13H13N2O3-H]+ UHFFFAOYSA UEKVIPKRDYCBKA 189.45081135750536 68.0498_29.3;71.0363_4.1;77.0395_4.4;78.0419_3.2;84.0446_20.0;91.0551_36.2;92.0581_2.5;96.0461_3.9;97.0527_2.6;103.0547_156.1;104.0582_10.0;105.0457_5.2;112.0402_8.7;113.0357_6.1;114.0556_118.6;115.0587_8.1;119.073_6.2;126.0428_40.0;127.0487_3.6;128.0646_5.1;129.0662_6.9;130.0643_2.8;131.0498_31.8;131.0804_2.7;151.0515_8.1;153.0668_10.0;168.0799_5.7;170.0973_33.1;171.072_20.6;171.1018_5.4;172.073_3.9;188.1075_9.4;206.1189_2.5;215.1197_16.2;216.1032_9.4;233.1292_131.1;234.132_21.2;243.1145_3.4;244.0972_4.1 39 67 385 385_CNP0273871 0.34378750738530567 0.5170870039823194 InChI=1S/C14H16N2O3/c1-8(2)15-12(17)7-10-13(18)9-5-3-4-6-11(9)16-14(10)19/h3-6,8H,7H2,1-2H3,(H,15,17)(H2,16,18,19) 613.0;360.0;708.0;448.0;708.0;696.0;1225.0;1325.0;796.0;348.0;348.0;1325.0;1584.0;1584.0;1672.0;1572.0;1784.0;2648.0;1530.0;1730.0;1672.0;1573.0;1573.0;1673.0;1685.0;1585.0;1685.0;1325.0;1225.0;2648.0;1673.0;1773.0;1836.0;1684.0;1325.0;1324.0 2 58.0657:[C]([C])([C])[N];68.0498:[C]([C])([C])N=[C];69.0567:[C]([C])([C])N=[C];71.0363:[C]([C])N=[C][O];77.0395:[c]1[c][c][c][c][c]1;78.0419:[c]1[c][c][c][c][c]1;84.0446:[C]([C])N=C([C])[O];86.0605:[C]([C])([C])N=[C][O];87.0639:[C]([C])([C])N=[C][O];92.0581:[c]1[c][c][c]c([c]1)[n];94.0733:[C]([C])([C])N=[C][C][c];95.0621:[C]([C])([C])N=[C][C][c];96.0461:[C]([C])N=C([C][c])[O];97.0527:[C]([C])N=C([C][c])[O];104.0582:[c]1[c][c][c]c([c]1)n[c];112.0402:c([c])([c]n[c][O])[c][O];113.0357:[c]([C]C(=[N])[O])c([n])[O];115.0587:[c]([C]C(=[N])[O])c([n])[O];128.0646:[C]([C])N=C([C][c][c][O])[O];131.0498:[c]1[c][c]c([c][c]1)c([c][C])[O];141.0662:[C]([C])N=C([C][c]c([n])[O])[O];142.0728:[C]([C])N=C([C][c]c([n])[O])[O];151.0515:[C]([C])([C])N=[C][C]c([c][O])[c][O];153.0668:[C]([C])([C])N=[C][C]c([c][O])[c][O];168.0799:[C]([C])([C])N=[C][C]c([c][O])c([n])[O];169.0615:[C]([C])([C])N=C([C]c([c][O])[c][O])[O];170.0694:[C]([C])([C])N=C([C]c([c][O])[c][O])[O];170.0973:[C]([C])([C])N=C([C][c]c(n[c])[O])[O];171.072:[C]([C])N=C([C]c([c][O])c([n])[O])[O];172.073:[C]([C])N=C([C]c([c][O])c([n])[O])[O];206.1189:[c]([c][c][c]c([c][C]C(=N[C]([C])[C])[O])[O])[c];215.1197:[c]1[c][c][c]c([c]1)nc([c][C][C]=N[C]([C])[C])[O];216.1032:[c]1[c][c]c([c][c]1)c([c][C]C(=N[C]([C])[C])[O])[O];233.1292:[c]1[c][c][c]c([c]1)nc([c][C]C(=N[C]([C])[C])[O])[O];243.1145:[c]1[c][c]c2c([c]1)nc(c([C][C]=N[C]([C])[C])c2[O])[O];244.0972:[c]1[c][c]c2c([c]1)nc(c([C]C(=N[C][C])[O])c2[O])[O] 260.116092372 CNP0422630 C14H16N2O3 58.0657:[C3H7N]+H+;68.0498:[C4H6N]+;69.0567:[C4H6N]+H+;71.0363:[C3H5NO]+;77.0395:[C6H4]+H+;78.0419:[C6H4+H]+H+;84.0446:[C4H7NO-H]+;86.0605:[C4H8NO]+;87.0639:[C4H8NO]+H+;92.0581:[C6H4N+H]+H+;94.0733:[C6H8N]+;95.0621:[C6H8N]+H+;96.0461:[C5H7NO-H]+;97.0527:[C5H7NO]+;104.0582:[C7H3N+2H]+H+;112.0402:[C5H3NO2+2H]+H+;113.0357:[C4H4N2O2]+H+;115.0587:[C4H4N2O2+2H]+H+;128.0646:[C6H8NO2+H]+H+;131.0498:[C9H7O]+;141.0662:[C6H8N2O2]+H+;142.0728:[C6H8N2O2+H]+H+;151.0515:[C8H10NO2-H]+;153.0668:[C8H10NO2]+H+;168.0799:[C8H10N2O2+H]+H+;169.0615:[C8H12NO3-H]+;170.0694:[C8H12NO3]+;170.0973:[C8H11N2O2+2H]+H+;171.072:[C7H9N2O3+H]+H+;172.073:[C7H9N2O3+2H]+H+;206.1189:[C12H15NO2]+H+;215.1197:[C13H13N2O+H]+H+;216.1032:[C13H15NO2-H]+;233.1292:[C13H15N2O2+H]+H+;243.1145:[C14H14N2O2]+H+;244.0972:[C13H13N2O3-H]+ UHFFFAOYSA KPOCDUZAWSRFAC 179.7546645015579 58.0657_4.6;68.0498_29.3;69.0567_5.3;71.0363_4.1;77.0395_4.4;78.0419_3.2;84.0446_20.0;86.0605_543.2;87.0639_15.6;92.0581_2.5;94.0733_2.7;95.0621_4.1;96.0461_3.9;97.0527_2.6;104.0582_10.0;112.0402_8.7;113.0357_6.1;115.0587_8.1;128.0646_5.1;131.0498_31.8;141.0662_9.4;142.0728_3.2;151.0515_8.1;153.0668_10.0;168.0799_5.7;169.0615_41.8;170.0694_231.0;170.0973_33.1;171.072_20.6;172.073_3.9;206.1189_2.5;215.1197_16.2;216.1032_9.4;233.1292_131.1;243.1145_3.4;244.0972_4.1 36 67 385 385_CNP0422630 0.3458135332374809 0.513237511354976 InChI=1S/C14H16N2O3/c1-14-7-9(8-5-3-4-6-10(8)19-2)11(12(17)15-14)13(18)16-14/h3-6,9,11H,7H2,1-2H3,(H,15,17)(H,16,18) 2036.0;360.0;448.0;1613.0;808.0;908.0;1920.0;1613.0;1921.0;1713.0;1256.0;1920.0;2020.0;2120.0;1224.0;2021.0;1349.0;1921.0;1056.0;1156.0;1256.0;1614.0;1144.0;1714.0;1756.0;1056.0;1256.0;696.0;696.0;796.0;1756.0;696.0;796.0;1572.0;348.0;1684.0;1213.0;1671.0;1713.0;1521.0;753.0;1061.0;1936.0 2 71.0363:[C]([C])N=[C][O];77.0395:[c]1[c][c][c][c][c]1;78.0419:[c]1[c][c][c][c][c]1;79.0539:[c][c][c][c][C][C];84.0446:[C]([C])([C])N=[C][O];85.0402:[C]([C])(N=[C][O])[N];86.0605:[C]([C])([C])N=[C][O];91.0551:[c]1[c][c]c([C])[c][c]1;92.0581:[c]([c][c][c][C][C])[c];93.0706:[c]([c][c][c][C][C])[c];94.0733:[c]([c][c][c][C][C])[c];96.0461:[c]([c][c])[c][c]O[C];97.0404:C([C])([C])(N=[C][O])[N];97.0527:C([C])(=N[C]([C])[C])[O];98.0479:C([C])([C])(N=[C][O])[N];103.0547:[c]1[c][c]c([C][C])[c][c]1;104.0582:[c]1[c][c]c([C][C])[c][c]1;105.0707:[c]1[c][c]c([C][C])[c][c]1;112.0402:[C]([C]C(=N[C][C])[O])[O];113.0357:C=1([C]C(=N[C]N1)[O])[O];114.0556:[C]([C]C(=N[C][C])[O])[O];115.0587:[C]([C])(N=[C][O])N=[C][O];123.056:[C]=1[C]C(=NC([C])([C])N1)[O];125.0715:[C]=1[C]C(=NC([C])([C])N1)[O];126.0428:C=1([C]C(=N[C]([C])N1)[O])[O];127.0487:C=1([C]C(=N[C]([C])N1)[O])[O];128.0646:C=1([C]C(=N[C]([C])N1)[O])[O];129.0662:C([C])([C])(N=[C][O])N=[C][O];141.0662:C=1([C]C(=NC([C])([C])N1)[O])[O];142.0728:C=1([C]C(=NC([C])([C])N1)[O])[O];151.0515:[C]1([C][C]2N=C([C]1C(=N2)[O])[O])[c];153.0668:[C]1[C]C2([C])N=C([C]1C(=N2)[O])[O];172.073:[c]([c])[c][C]1[C]C2([C])N=[C][C]1C(=N2)[O];188.1075:[c]1[c][c]c([C]2[C][C]([C])N=C([C]2)[O])[c][c]1;205.1352:[c]1[c][c]c([C]([C][C][C])[C][C][O])c([c]1)O[C];206.1189:[c]([c])c([C][C][C]([C])N=[C][O])c([c][c])O[C];215.1197:[c]1[c][c]c([C]2[C]C([C])([N])N=[C][C]2)c([c]1)O[C];216.1032:[c]1[c][c]c([C]2[C][C]([C])N=C([C]2)[O])c([c]1)O[C];233.1292:[c]1[c][c]c([C]2[C]C([C])([N])N=C([C]2)[O])c([c]1)O[C];234.132:[c]1[c][c]c([C]([C][C][C])[C]([C][O])[C][O])c([c]1)O[C];235.1348:[c]1[c][c]c([C]([C][C][C])[C]([C][O])[C][O])c([c]1)O[C];243.1145:[c]1[c][c]c([C]2[C]C3([C])N=[C][C]2C(=N3)[O])c([c]1)O[C];244.0972:[c]1[c][c]c([C]2[C][C]3N=C([C]2C(=N3)[O])[O])c([c]1)O[C] 260.116092372 CNP0398626 C14H16N2O3 71.0363:[C3H4NO]+H+;77.0395:[C6H3+H]+H+;78.0419:[C6H3+2H]+H+;79.0539:[C6H6]+H+;84.0446:[C4H6NO]+;85.0402:[C3H4N2O]+H+;86.0605:[C4H6NO+H]+H+;91.0551:[C7H4+2H]+H+;92.0581:[C7H7]+H+;93.0706:[C7H7+H]+H+;94.0733:[C7H7+2H]+H+;96.0461:[C6H7O]+H+;97.0404:[C4H6N2O-H]+;97.0527:[C5H7NO]+;98.0479:[C4H6N2O]+;103.0547:[C8H6]+H+;104.0582:[C8H6+H]+H+;105.0707:[C8H6+2H]+H+;112.0402:[C5H6NO2]+;113.0357:[C4H3N2O2+H]+H+;114.0556:[C5H6NO2+H]+H+;115.0587:[C4H5N2O2+H]+H+;123.056:[C6H6N2O]+H+;125.0715:[C6H6N2O+2H]+H+;126.0428:[C5H6N2O2]+;127.0487:[C5H6N2O2]+H+;128.0646:[C5H6N2O2+H]+H+;129.0662:[C5H7N2O2+H]+H+;141.0662:[C6H8N2O2]+H+;142.0728:[C6H8N2O2+H]+H+;151.0515:[C7H6N2O2]+H+;153.0668:[C7H9N2O2]+;172.073:[C10H9N2O-H]+;188.1075:[C12H11NO+2H]+H+;205.1352:[C13H15O2+H]+H+;206.1189:[C12H14NO2+H]+H+;215.1197:[C13H12N2O+2H]+H+;216.1032:[C13H15NO2-H]+;233.1292:[C13H15N2O2+H]+H+;234.132:[C14H16O3+H]+H+;235.1348:[C14H16O3+2H]+H+;243.1145:[C14H14N2O2]+H+;244.0972:[C13H13N2O3-H]+ UHFFFAOYSA GCJMOFKZDMMILQ 178.41646754359877 71.0363_4.1;77.0395_4.4;78.0419_3.2;79.0539_3.1;84.0446_20.0;85.0402_4.7;86.0605_543.2;91.0551_36.2;92.0581_2.5;93.0706_21.9;94.0733_2.7;96.0461_3.9;97.0404_6.9;97.0527_2.6;98.0479_21.9;103.0547_156.1;104.0582_10.0;105.0707_12.5;112.0402_8.7;113.0357_6.1;114.0556_118.6;115.0587_8.1;123.056_3.5;125.0715_6.9;126.0428_40.0;127.0487_3.6;128.0646_5.1;129.0662_6.9;141.0662_9.4;142.0728_3.2;151.0515_8.1;153.0668_10.0;172.073_3.9;188.1075_9.4;205.1352_2.9;206.1189_2.5;215.1197_16.2;216.1032_9.4;233.1292_131.1;234.132_21.2;235.1348_2.8;243.1145_3.4;244.0972_4.1 43 67 385 385_CNP0398626 0.38418268119756804 0.4585646883993292 InChI=1S/C12H15F3N2O/c1-7-11(9-3-4-10(18)5-9)8(2)17(16-7)6-12(13,14)15/h3-4,9-10,18H,5-6H2,1-2H3 1569.0;360.0;1817.0;1917.0;1584.0;1570.0;1684.0;2021.0;1717.0;1921.0;1718.0;653.0;1224.0;1685.0;1585.0;1201.0;1585.0;1569.0;1326.0;1381.0;1481.0;1001.0;1001.0;1121.0;1786.0;1201.0;1586.0;1572.0;1772.0;1380.0;1280.0;1180.0;908.0;1180.0;1380.0;2182.0;1180.0 2 58.0657:[c]([C])n[C];68.0498:c([C])([c][C])[n];69.0567:c([C])([c][C])[n];77.0395:[C]1=[C][C]([C][C]1)[c];78.0419:c([C])([c][c][C])[n];79.0539:[C]1=[C][C]([C][C]1)[c];91.0551:[C]=[C][C]([C])[c][c][C];92.0581:[C]=[C][C][c]c([C])[n];93.0706:[C]=[C][C]([C])[c][c][C];94.0733:c([C])(c([c][C])[C])[n];95.0621:c1([C])[c]c([C])nn1;96.0461:[C]1=[C][C]([C][C]1[O])[c];103.0547:[C]1=[C][C]([C][C]1)[c][c][C];104.0582:[C]1=[C][C]([C][C]1)[c][c][C];105.0457:c1([C])c(c([C])nn1)[C];105.0707:[C]1=[C][C]([C][C]1)[c][c][C];112.0402:C([C]n[c])(F)(F)F;113.0357:C([C]n[n])(F)(F)F;119.073:[C]1=[C][C]([C][C]1)[c]c([C])[n];120.0813:[C]1=[C][C]([C][C]1)[c]c([C])[n];121.0846:c1([C])c(c([C])nn1)[C][C];122.0898:c1([C])c(c([C])nn1)[C][C];126.0428:[c]([C])n[C]C(F)(F)F;129.0662:[C]1=[C][C]([C][C]1)c([c][C])[c][C];131.0498:[C]=[C][C]c1c([C])nnc1[C];131.0804:[C]1=[C][C]([C][C]1)c([c][C])[c][C];151.0515:[c]([C])n([C]C(F)(F)F)n[c];153.0668:[c]([C])n([C]C(F)(F)F)n[c];169.0615:c1([C])c(c([C])n([C][C](F)F)n1)[C];170.0694:c1([C])c(c([C])n([C][C](F)F)n1)[C];171.072:c1([C])c(c([C])n([C][C](F)F)n1)[C];171.1018:[C]1=[C][C]([C][C]1)c2c([C])nn([C])c2[C];172.073:c1([C])c(c([C])n([C][C](F)F)n1)[C];188.1075:c1([C])c(c([C])n([C][C](F)F)n1)[C][C];206.1189:[c]([C])c(c([C])n[C]C(F)(F)F)[C]([C])[C];216.1032:c1([C])c(c([C])n([C][C](F)F)n1)[C][C][C][O];243.1145:[C]1=[C][C]([C][C]1)c2c([C])nn([C]C(F)(F)F)c2[C] 260.11364776 CNP0010529 C12H15F3N2O 58.0657:[C3H5N+2H]+H+;68.0498:[C4H4N+H]+H+;69.0567:[C4H4N+2H]+H+;77.0395:[C6H5]+;78.0419:[C5H6N-2H]+;79.0539:[C6H5+H]+H+;91.0551:[C7H8-H]+;92.0581:[C6H6N]+;93.0706:[C7H8]+H+;94.0733:[C6H7N]+H+;95.0621:[C5H6N2]+H+;96.0461:[C6H7O]+H+;103.0547:[C8H8-H]+;104.0582:[C8H8]+;105.0457:[C6H7N2-2H]+;105.0707:[C8H8]+H+;112.0402:[C3H2F3N+2H]+H+;113.0357:[C2H2F3N2+H]+H+;119.073:[C8H8N]+H+;120.0813:[C8H8N+H]+H+;121.0846:[C7H9N2]+;122.0898:[C7H9N2]+H+;126.0428:[C4H5F3N+H]+H+;129.0662:[C10H11-2H]+;131.0498:[C8H9N2-2H]+;131.0804:[C10H11]+;151.0515:[C5H5F3N2]+H+;153.0668:[C5H5F3N2+2H]+H+;169.0615:[C8H9F2N2-2H]+;170.0694:[C8H9F2N2-H]+;171.072:[C8H9F2N2]+;171.1018:[C11H13N2-2H]+;172.073:[C8H9F2N2]+H+;188.1075:[C9H11F2N2+2H]+H+;206.1189:[C10H12F3N+2H]+H+;216.1032:[C10H13F2N2O]+H+;243.1145:[C12H13F3N2]+H+ UHFFFAOYSA YAZHTPRBHQLVTK 159.4105848351612 58.0657_4.6;68.0498_29.3;69.0567_5.3;77.0395_4.4;78.0419_3.2;79.0539_3.1;91.0551_36.2;92.0581_2.5;93.0706_21.9;94.0733_2.7;95.0621_4.1;96.0461_3.9;103.0547_156.1;104.0582_10.0;105.0457_5.2;105.0707_12.5;112.0402_8.7;113.0357_6.1;119.073_6.2;120.0813_999.0;121.0846_62.4;122.0898_3.0;126.0428_40.0;129.0662_6.9;131.0498_31.8;131.0804_2.7;151.0515_8.1;153.0668_10.0;169.0615_41.8;170.0694_231.0;171.072_20.6;171.1018_5.4;172.073_3.9;188.1075_9.4;206.1189_2.5;216.1032_9.4;243.1145_3.4 37 67 385 385_CNP0010529 0.32456538922358413 0.4212729628136382 InChI=1S/C14H16N2O3/c1-9(2)7-16-8-15-11-6-13(19-4)12(18-3)5-10(11)14(16)17/h5-6,8H,1,7H2,2-4H3 1422.0;843.0;710.0;448.0;610.0;1409.0;1877.0;1101.0;1101.0;1465.0;1904.0;1704.0;710.0;753.0;653.0;1224.0;1529.0;1529.0;753.0;653.0;2167.0;2067.0;1629.0;961.0;1529.0;1584.0;2342.0;1303.0;1378.0;653.0;753.0 2 58.0657:[C]([C])[C][n];68.0498:C(=[C])([C])[C][n];69.0567:C(=[C])([C])[C][n];71.0363:n([C])([c])c=O;78.0419:[c]([c])c([c])n[c];84.0446:[C](=[C])[C]nc=O;85.0402:[n][c]n([C])c=O;86.0605:[C]([C])[C]nc=O;92.0581:C(=[C])([C])[C]n([c])[c];94.0733:C(=[C])([C])[C]n([c])[c];95.0621:C(=[C])([C])[C]n[c][n];96.0461:C(=[C])([C])[C]nc=O;97.0527:C(=[C])([C])[C]nc=O;112.0402:c([c])(c([c])O[C])O[C];121.0846:C(=[C])([C])[C]n[c]n[c][c];122.0898:C(=[C])([C])[C]n[c]n[c][c];123.056:C(=[C])([C])[C]n([c][n])c=O;125.0715:C(=[C])([C])[C]n([c][n])c=O;130.0643:C(=[C])([C])[C]n1[c]n[c][c][c]1;131.0498:C(=[C])([C])[C]n1[c]n[c][c][c]1;141.0662:[c]([c]c([c]O[C])O[C])c=O;151.0515:[c]1[c]c(c([c]c1[n])O[C])O[C];153.0668:[c]([c]c(c([c])O[C])O[C])c=O;172.073:C(=[C])([C])[C]n1[c]nc([c][c])[c]c1=O;206.1189:C(=[C])([C])[C]n([c])c(c([c])[c][c][c]O[C])=O;215.1197:C(=[C])([C])[C]n1[c]nc2[c]c([c][c]c2[c]1)O[C];216.1032:C(=[C])([C])[C]n([c])c(c1[c][c]c([c][c]1)O[C])=O;233.1292:C(=[C])([C])[C]n[c]nc1[c]c(c([c][c]1)O[C])O[C];234.132:C(=[C])([C])[C]n[c]nc1[c]c(c([c][c]1)O[C])O[C];243.1145:C(=[C])([C])[C]n1[c]nc2[c]c(c([c]c2[c]1)O[C])O[C];244.0972:[C](=[C])[C]n1[c]nc2[c]c(c([c]c2c1=O)O[C])O[C] 260.116092372 CNP0118004 C14H16N2O3 58.0657:[C3H5N+2H]+H+;68.0498:[C4H7N-H]+;69.0567:[C4H7N]+;71.0363:[C3H3NO+H]+H+;78.0419:[C5H3N]+H+;84.0446:[C4H4NO+H]+H+;85.0402:[C3H3N2O+H]+H+;86.0605:[C4H5NO+2H]+H+;92.0581:[C6H8N-2H]+;94.0733:[C6H8N]+;95.0621:[C5H8N2-H]+;96.0461:[C5H7NO-H]+;97.0527:[C5H7NO]+;112.0402:[C6H8O2]+;121.0846:[C7H9N2]+;122.0898:[C7H9N2]+H+;123.056:[C6H8N2O-H]+;125.0715:[C6H8N2O]+H+;130.0643:[C8H8N2-2H]+;131.0498:[C8H8N2-H]+;141.0662:[C7H7O3+H]+H+;151.0515:[C8H8NO2]+H+;153.0668:[C8H8O3]+H+;172.073:[C10H8N2O]+;206.1189:[C12H13NO2+2H]+H+;215.1197:[C13H12N2O+2H]+H+;216.1032:[C13H12NO2+H]+H+;233.1292:[C13H16N2O2]+H+;234.132:[C13H16N2O2+H]+H+;243.1145:[C14H16N2O2-H]+;244.0972:[C13H13N2O3-H]+ UHFFFAOYSA XPVPKLRJEIDKQB 146.44688323424208 58.0657_4.6;68.0498_29.3;69.0567_5.3;71.0363_4.1;78.0419_3.2;84.0446_20.0;85.0402_4.7;86.0605_543.2;92.0581_2.5;94.0733_2.7;95.0621_4.1;96.0461_3.9;97.0527_2.6;112.0402_8.7;121.0846_62.4;122.0898_3.0;123.056_3.5;125.0715_6.9;130.0643_2.8;131.0498_31.8;141.0662_9.4;151.0515_8.1;153.0668_10.0;172.073_3.9;206.1189_2.5;215.1197_16.2;216.1032_9.4;233.1292_131.1;234.132_21.2;243.1145_3.4;244.0972_4.1 31 67 385 385_CNP0118004 0.3155676832094817 0.4133329596105678 InChI=1S/C14H16N2O3/c1-9-7-10(2)16(15-9)14(17)11-5-6-12(18-3)13(8-11)19-4/h5-8H,1-4H3 843.0;1470.0;448.0;1570.0;1469.0;1469.0;1673.0;305.0;1672.0;1573.0;1673.0;1291.0;1224.0;2446.0;2067.0;2167.0;348.0;448.0;2550.0;2650.0;2167.0;2067.0;1629.0;1729.0;2450.0;865.0;2446.0;2650.0;1584.0;1964.0;1303.0;1482.0;1965.0;2167.0 2 68.0498:[c]([c][c][C])[n];69.0567:[c]([c][c][C])[n];71.0363:[c]([C])n[C]=O;84.0446:c([C])([c])n[C]=O;85.0402:[c]([C])nn[C]=O;95.0621:c1([C])[c]c([C])nn1;96.0461:[c][c][c][c][c]O[C];97.0404:c([C])([c])n([C]=O)[n];98.0479:c([C])([c])n([C]=O)[n];105.0457:c1([C])[c]c([C])n([C])n1;112.0402:c([c])(c([c])O[C])O[C];113.0357:[c]([c][c]O[C])C([n])=O;121.0846:c1([C])[c]c([C])n([C][c])n1;122.0898:c1([C])[c]c([C])n([C][c])n1;123.056:c1([C])[c]c([C])n([C]=O)n1;125.0715:c1([C])[c]c([C])n([C]=O)n1;126.0428:[c]([c][c]O[C])C(n[n])=O;127.0487:[c]([c][c]O[C])C(n[n])=O;130.0643:c1([C])[c]c([C])n([C][c][c])n1;131.0498:c1([C])[c]c([C])n([C][c][c])n1;141.0662:[c]([c]c([c]O[C])O[C])[C]=O;142.0728:[c]([c]c([c]O[C])O[C])[C]=O;151.0515:[c][c]c([c][c]O[C])C(n[n])=O;153.0668:[c]1[c]c([c]c(c1[O])O[C])[C]=O;169.0615:[c]([c]c(c([c])O[C])O[C])C([n])=O;170.0694:[c]([c]c([c]O[C])O[C])C(n[n])=O;172.073:c1([C])[c]c([C])n(C(c([c])[c][c])=O)n1;206.1189:[c]1[c]c([c]c(c1O[C])O[C])[C]nc([C])[c];215.1197:[c]1[c]c([c]c([c]1)O[C])[C]n2c([C])[c]c([C])n2;216.1032:[c]1[c]c([c]c([c]1)O[C])C(nc([C])[c][c][C])=O;233.1292:[c]1[c]c([c]c(c1O[C])O[C])[C]nc([C])[c][c][C];234.132:c1([C])[c]c([C])n([C][c][c]c(c([c])O[C])O[C])n1;243.1145:[c]1[c]c([c]c(c1O[C])O[C])[C]n2c([C])[c]c([C])n2;244.0972:[c]1[c]c([c]c(c1O[C])O[C])C(n2c([C])[c][c]n2)=O 260.116092372 CNP0287215 C14H16N2O3 68.0498:[C4H4N+H]+H+;69.0567:[C4H4N+2H]+H+;71.0363:[C3H3NO+H]+H+;84.0446:[C4H4NO+H]+H+;85.0402:[C3H3N2O+H]+H+;95.0621:[C5H7N2]+;96.0461:[C6H6O+H]+H+;97.0404:[C4H4N2O]+H+;98.0479:[C4H4N2O+H]+H+;105.0457:[C6H7N2-2H]+;112.0402:[C6H8O2]+;113.0357:[C5H4NO2+2H]+H+;121.0846:[C7H7N2+H]+H+;122.0898:[C7H7N2+2H]+H+;123.056:[C6H7N2O]+;125.0715:[C6H7N2O+H]+H+;126.0428:[C5H4N2O2+H]+H+;127.0487:[C5H4N2O2+2H]+H+;130.0643:[C8H8N2-2H]+;131.0498:[C8H8N2-H]+;141.0662:[C7H7O3+H]+H+;142.0728:[C7H7O3+2H]+H+;151.0515:[C7H6N2O2]+H+;153.0668:[C8H6O3+2H]+H+;169.0615:[C8H8NO3+2H]+H+;170.0694:[C7H7N2O3+2H]+H+;172.073:[C10H8N2O]+;206.1189:[C12H13NO2+2H]+H+;215.1197:[C13H12N2O+2H]+H+;216.1032:[C13H12NO2+H]+H+;233.1292:[C14H16NO2+2H]+H+;234.132:[C13H15N2O2+2H]+H+;243.1145:[C14H16N2O2-H]+;244.0972:[C13H13N2O3-H]+ UHFFFAOYSA HQUSXGZKUOWKDF 143.68670438442126 68.0498_29.3;69.0567_5.3;71.0363_4.1;84.0446_20.0;85.0402_4.7;95.0621_4.1;96.0461_3.9;97.0404_6.9;98.0479_21.9;105.0457_5.2;112.0402_8.7;113.0357_6.1;121.0846_62.4;122.0898_3.0;123.056_3.5;125.0715_6.9;126.0428_40.0;127.0487_3.6;130.0643_2.8;131.0498_31.8;141.0662_9.4;142.0728_3.2;151.0515_8.1;153.0668_10.0;169.0615_41.8;170.0694_231.0;172.073_3.9;206.1189_2.5;215.1197_16.2;216.1032_9.4;233.1292_131.1;234.132_21.2;243.1145_3.4;244.0972_4.1 34 67 385 385_CNP0287215 0.31218646028357444 0.3959368361009926 InChI=1S/C14H16N2O3/c1-4-5-6-16-9-15-11-8-13(19-3)12(18-2)7-10(11)14(16)17/h4-5,7-9H,6H2,1-3H3 843.0;710.0;448.0;610.0;1365.0;1877.0;1101.0;1101.0;1904.0;1704.0;710.0;753.0;1265.0;653.0;1365.0;1224.0;1529.0;1529.0;753.0;653.0;2167.0;2067.0;1629.0;961.0;1529.0;1584.0;2342.0;1303.0;1378.0;653.0;753.0 2 68.0498:[C]([C])=[C][C][n];69.0567:[C]([C])=[C][C][n];71.0363:[C]([C])nc=O;78.0419:[c]([c])c([c])n[c];84.0446:[C](=[C])[C]nc=O;85.0402:[n][c]n([C])c=O;92.0581:[C]([C])=[C][C]n([c])[c];94.0733:[C]([C])=[C][C]n([c])[c];95.0621:[C]([C])=[C][C]n[c][n];96.0461:[C]([C])=[C][C]nc=O;97.0404:[C]([C])n([c][n])c=O;97.0527:[C]([C])=[C][C]nc=O;98.0479:[C]([C])n([c][n])c=O;112.0402:c([c])(c([c])O[C])O[C];121.0846:[C]([C])=[C][C]n[c]n[c][c];122.0898:[C]([C])=[C][C]n[c]n[c][c];123.056:[C]([C])=[C][C]n([c][n])c=O;125.0715:[C]([C])=[C][C]n([c][n])c=O;130.0643:[C]([C])=[C][C]n1[c]n[c][c][c]1;131.0498:[C]([C])=[C][C]n1[c]n[c][c][c]1;141.0662:[c]([c]c([c]O[C])O[C])c=O;151.0515:[c]1[c]c(c([c]c1[n])O[C])O[C];153.0668:[c]([c]c(c([c])O[C])O[C])c=O;172.073:[C]([C])=[C][C]n1[c]nc([c][c])[c]c1=O;206.1189:[C]([C])=[C][C]n([c])c(c([c])[c][c][c]O[C])=O;215.1197:[C]([C])=[C][C]n1[c]nc2[c]c([c][c]c2[c]1)O[C];216.1032:[C]([C])=[C][C]n([c])c(c1[c][c]c([c][c]1)O[C])=O;233.1292:[C]([C])=[C][C]n[c]nc1[c]c(c([c][c]1)O[C])O[C];234.132:[C]([C])=[C][C]n[c]nc1[c]c(c([c][c]1)O[C])O[C];243.1145:[C]([C])=[C][C]n1[c]nc2[c]c(c([c]c2[c]1)O[C])O[C];244.0972:[C](=[C])[C]n1[c]nc2[c]c(c([c]c2c1=O)O[C])O[C] 260.116092372 CNP0395894 C14H16N2O3 68.0498:[C4H7N-H]+;69.0567:[C4H7N]+;71.0363:[C3H3NO+H]+H+;78.0419:[C5H3N]+H+;84.0446:[C4H4NO+H]+H+;85.0402:[C3H3N2O+H]+H+;92.0581:[C6H8N-2H]+;94.0733:[C6H8N]+;95.0621:[C5H8N2-H]+;96.0461:[C5H7NO-H]+;97.0404:[C4H4N2O]+H+;97.0527:[C5H7NO]+;98.0479:[C4H4N2O+H]+H+;112.0402:[C6H8O2]+;121.0846:[C7H9N2]+;122.0898:[C7H9N2]+H+;123.056:[C6H8N2O-H]+;125.0715:[C6H8N2O]+H+;130.0643:[C8H8N2-2H]+;131.0498:[C8H8N2-H]+;141.0662:[C7H7O3+H]+H+;151.0515:[C8H8NO2]+H+;153.0668:[C8H8O3]+H+;172.073:[C10H8N2O]+;206.1189:[C12H13NO2+2H]+H+;215.1197:[C13H12N2O+2H]+H+;216.1032:[C13H12NO2+H]+H+;233.1292:[C13H16N2O2]+H+;234.132:[C13H16N2O2+H]+H+;243.1145:[C14H16N2O2-H]+;244.0972:[C13H13N2O3-H]+ UHFFFAOYSA OTHGQAVFSGHQTI 137.63929974843418 68.0498_29.3;69.0567_5.3;71.0363_4.1;78.0419_3.2;84.0446_20.0;85.0402_4.7;92.0581_2.5;94.0733_2.7;95.0621_4.1;96.0461_3.9;97.0404_6.9;97.0527_2.6;98.0479_21.9;112.0402_8.7;121.0846_62.4;122.0898_3.0;123.056_3.5;125.0715_6.9;130.0643_2.8;131.0498_31.8;141.0662_9.4;151.0515_8.1;153.0668_10.0;172.073_3.9;206.1189_2.5;215.1197_16.2;216.1032_9.4;233.1292_131.1;234.132_21.2;243.1145_3.4;244.0972_4.1 31 67 385 385_CNP0395894 0.3095446864621925 0.3680337462587308 InChI=1S/C19H16O/c1-2-14-20-19(13-12-16-8-4-3-5-9-16)15-17-10-6-7-11-18(17)19/h2-11H,1,14-15H2 348.0;348.0;708.0;448.0;708.0;808.0;908.0;796.0;1784.0;696.0;796.0;1584.0;1684.0;796.0;696.0;1244.0;696.0;448.0;808.0;908.0;1156.0;1056.0;1056.0;1156.0 2 77.0395:[c]1[c][c][c][c][c]1;78.0419:[c]1[c][c][c][c][c]1;79.0539:[c]1[c][c][c][c][c]1;91.0551:[c]1[c][c]c([C])[c][c]1;92.0581:[c]1[c][c]c([C])[c][c]1;96.0461:[C](=[C])[C]O[C]C#[C];103.0547:[c]1[c][c][c]c([c]1)C#[C];104.0582:[c]1[c][c]c2[C][C]c2[c]1;105.0707:[c]1[c][c]c2[C][C]c2[c]1;112.0402:[c]1[c][c][c]c([c]1)C#C[C];113.0357:[c]1[c][c][c]c([c]1)C#C[C];114.0556:[c]1[c][c][c]c([c]1)C#C[C];115.0587:[c]1[c][c][c]c([c]1)C#C[C];126.0428:[c]1[c][c]c2[C][C](C#[C])c2[c]1;127.0487:[c]1[c][c]c2[C][C](C#[C])c2[c]1;128.0646:[c]1[c][c]c2[C][C](C#[C])c2[c]1;129.0662:[c]1[c][c]c2[C][C](C#[C])c2[c]1;131.0498:[c]1[c][c]c2[C][C](c2[c]1)O[C];141.0662:[c]1[c][c]c2[C][C](C#C[c])c2[c]1;151.0515:[c]1[c][c]c2[C][C](C#C[c][c])c2[c]1;153.0668:[c]1[c][c]c2[C][C](C#C[c][c])c2[c]1;169.0615:[C](=[C])[C]O[C]C#Cc1[c][c][c][c][c]1;170.0694:[C](=[C])[C]O[C]C#Cc1[c][c][c][c][c]1;171.072:[C](=[C])[C]O[C]C#Cc1[c][c][c][c][c]1 260.120115132 CNP0205012 C19H16O 77.0395:[C6H5]+;78.0419:[C6H5]+H+;79.0539:[C6H5+H]+H+;91.0551:[C7H6]+H+;92.0581:[C7H6+H]+H+;96.0461:[C6H5O+2H]+H+;103.0547:[C8H5+H]+H+;104.0582:[C8H6+H]+H+;105.0707:[C8H6+2H]+H+;112.0402:[C9H5-H]+;113.0357:[C9H5]+;114.0556:[C9H5]+H+;115.0587:[C9H5+H]+H+;126.0428:[C10H6]+;127.0487:[C10H6]+H+;128.0646:[C10H6+H]+H+;129.0662:[C10H6+2H]+H+;131.0498:[C9H8O-H]+;141.0662:[C11H6+2H]+H+;151.0515:[C12H7]+;153.0668:[C12H7+H]+H+;169.0615:[C12H10O-H]+;170.0694:[C12H10O]+;171.072:[C12H10O]+H+ UHFFFAOYSA MPDRAEUSYLIEHX 127.93936431295744 77.0395_4.4;78.0419_3.2;79.0539_3.1;91.0551_36.2;92.0581_2.5;96.0461_3.9;103.0547_156.1;104.0582_10.0;105.0707_12.5;112.0402_8.7;113.0357_6.1;114.0556_118.6;115.0587_8.1;126.0428_40.0;127.0487_3.6;128.0646_5.1;129.0662_6.9;131.0498_31.8;141.0662_9.4;151.0515_8.1;153.0668_10.0;169.0615_41.8;170.0694_231.0;171.072_20.6 24 67 385 385_CNP0205012 0.30941384810127764 0.3467949535347485 InChI=1S/C14H16N2O3/c1-18-12-7-10-4-6-16(14(17)3-5-15)9-11(10)8-13(12)19-2/h7-8H,3-4,6,9H2,1-2H3 1101.0;843.0;460.0;1001.0;2034.0;1729.0;1834.0;1001.0;1101.0;1201.0;1934.0;1629.0;1834.0;1529.0;1396.0;1244.0;653.0;1144.0;753.0;1729.0;1224.0;796.0;696.0;2167.0;1113.0;1584.0;1191.0;1303.0;1291.0;1596.0;2167.0 2 58.0657:[C]([C])[N][C];71.0363:C([C])([N][C])=O;77.0395:[C][C][c]c([c])[C];78.0419:[C]1[C][c][c][C][N]1;79.0539:[C][C][c]c([c])[C];84.0446:[C]([C])[N]C([C])=O;86.0605:[C]([C])[N]C([C])=O;87.0639:[C]([C])[N]C([C])=O;91.0551:[C][C]c([c])c([c])[C];92.0581:[C]1[C][c]c([c])[C][N]1;93.0706:[C][C]c([c])c([c])[C];94.0733:[C]1[C][c]c([c])[C][N]1;95.0621:C([C][C][N][C][C])#N;96.0461:[C]([C])N([C])C([C])=O;97.0404:C([C]C([N][C])=O)#N;97.0527:[C]([C])N([C])C([C])=O;98.0479:C([C]C([N][C])=O)#N;104.0582:[C]1[C]c([c])c([c])[C][N]1;112.0402:c([c])(c([c])O[C])O[C];123.056:C([C]C(N([C][C])[C])=O)#N;125.0715:C([C]C(N([C][C])[C])=O)#N;130.0643:C([C][C]N1[C][C][c][c][C]1)#N;131.0498:c1([C])[c][c]c([c]c1[C])O[C];172.073:C([C]C(N1[C][C][c]c([c][c])[C]1)=O)#N;206.1189:[C]1[C]c2[c]c(c([c]c2[C]N1[C])O[C])O[C];215.1197:C([C][C]N1[C][C]c2[c][c]c([c]c2[C]1)O[C])#N;216.1032:[C]1[C]c2[c]c(c([c]c2[C]N1[C][C])O[C])O[C];233.1292:C([C][C][N][C]c1[c]c(c([c]c1[C])O[C])O[C])#N;234.132:C([C][C]N1[C][C][c]c([c]c([c]O[C])O[C])[C]1)#N;243.1145:C([C][C]N1[C][C]c2[c]c(c([c]c2[C]1)O[C])O[C])#N;244.0972:C([C]C(N1[C][C]c2[c]c(c([c]c2[C]1)O[C])[O])=O)#N 260.116092372 CNP0385298 C14H16N2O3 58.0657:[C3H6N+H]+H+;71.0363:[C3H4NO]+H+;77.0395:[C6H7-2H]+;78.0419:[C5H6N-2H]+;79.0539:[C6H7]+;84.0446:[C4H6NO]+;86.0605:[C4H6NO+H]+H+;87.0639:[C4H6NO+2H]+H+;91.0551:[C7H8-H]+;92.0581:[C6H7N-H]+;93.0706:[C7H8]+H+;94.0733:[C6H7N]+H+;95.0621:[C5H6N2]+H+;96.0461:[C5H8NO-2H]+;97.0404:[C4H4N2O]+H+;97.0527:[C5H8NO-H]+;98.0479:[C4H4N2O+H]+H+;104.0582:[C7H8N-2H]+;112.0402:[C6H8O2]+;123.056:[C6H8N2O-H]+;125.0715:[C6H8N2O]+H+;130.0643:[C8H8N2-2H]+;131.0498:[C9H8O-H]+;172.073:[C10H8N2O]+;206.1189:[C12H14NO2+H]+H+;215.1197:[C13H12N2O+2H]+H+;216.1032:[C13H16NO2-2H]+;233.1292:[C13H14N2O2+2H]+H+;234.132:[C13H15N2O2+2H]+H+;243.1145:[C14H16N2O2-H]+;244.0972:[C13H13N2O3-H]+ UHFFFAOYSA ULPHKIOVWKTWFC 120.55613473821433 58.0657_4.6;71.0363_4.1;77.0395_4.4;78.0419_3.2;79.0539_3.1;84.0446_20.0;86.0605_543.2;87.0639_15.6;91.0551_36.2;92.0581_2.5;93.0706_21.9;94.0733_2.7;95.0621_4.1;96.0461_3.9;97.0404_6.9;97.0527_2.6;98.0479_21.9;104.0582_10.0;112.0402_8.7;123.056_3.5;125.0715_6.9;130.0643_2.8;131.0498_31.8;172.073_3.9;206.1189_2.5;215.1197_16.2;216.1032_9.4;233.1292_131.1;234.132_21.2;243.1145_3.4;244.0972_4.1 31 67 385 385_CNP0385298 0.31098277163313737 0.2730352958944801 InChI=1S/C12H21O4P/c1-12(2)8-5-6-9(10(12)7-8)11(13)17(14,15-3)16-4/h6,8,10-11,13H,5,7H2,1-4H3 360.0;448.0;1244.0;1092.0;1144.0;1044.0;1440.0;1508.0;1408.0;1308.0;896.0;796.0;1079.0;883.0;1440.0;1704.0 2 77.0395:[C]=1[C][C][C][C][C]1;78.0419:[C]=1[C][C][C][C][C]1;79.0539:[C]=1[C][C][C][C][C]1;92.0581:[C]1[C][C]([C])C1([C])[C];93.0706:[C]1[C][C]([C])C1([C])[C];94.0733:[C]1[C][C]([C])C1([C])[C];104.0582:[C]=1[C][C]2[C][C]([C]1)[C]2[C];105.0707:[C]=1[C][C]2[C][C]([C]1)[C]2[C];126.0428:[O][C]P(O[C])O[C];151.0515:[C](=[C])[C]([O])P(O[C])O[C];215.1197:[C]=1[C][C]2[C][C](C1[C]([O])[P]O[C])C2([C])[C];216.1032:[C]=1[C][C]2[C][C](C1[C]([O])[P](=O)O[C])[C]2[C];233.1292:[C]1[C][C](C(=[C])[C]([O])P(O[C])O[C])C1([C])[C];234.132:[C]1([C])[C][C]([C][C]([O])P(O[C])O[C])C1([C])[C];243.1145:[C]=1[C][C]2[C][C](C1[C]P(=O)(O[C])O[C])C2([C])[C];244.0972:[C]=1[C][C]2[C][C](C1[C]([O])P(=O)(O[C])O[C])[C]2[C] 260.117745782 CNP0025951 C12H21O4P 77.0395:[C6H7-2H]+;78.0419:[C6H7-H]+;79.0539:[C6H7]+;92.0581:[C7H10-2H]+;93.0706:[C7H10-H]+;94.0733:[C7H10]+;104.0582:[C8H10-2H]+;105.0707:[C8H10-H]+;126.0428:[C3H8O3P+2H]+H+;151.0515:[C5H9O3P+2H]+H+;215.1197:[C11H17O2P+2H]+H+;216.1032:[C10H14O3P+2H]+H+;233.1292:[C11H19O3P+2H]+H+;234.132:[C11H20O3P+2H]+H+;243.1145:[C12H19O3P]+H+;244.0972:[C11H18O4P-H]+ UHFFFAOYSA FXHOTHKTMNVZEB 94.91510641848198 77.0395_4.4;78.0419_3.2;79.0539_3.1;92.0581_2.5;93.0706_21.9;94.0733_2.7;104.0582_10.0;105.0707_12.5;126.0428_40.0;151.0515_8.1;215.1197_16.2;216.1032_9.4;233.1292_131.1;234.132_21.2;243.1145_3.4;244.0972_4.1 16 67 385 385_CNP0025951 0.2794077031919353 1.0 InChI=1S/C15H29NO/c1-3-5-7-8-9-11-13-16-14-15(17)12-10-6-4-2/h7-9,11,15-17H,3-6,10,12-14H2,1-2H3 612.0;808.0;348.0;348.0 2 83.0838:[C]([C])[C][C]=[C][C];95.0854:[C]([C])[C][C]=[C][C]=[C];149.1312:[C]([C])[C][C]=[C][C]=[C][C][N][C][C];183.1741:[C]([C])[C][C]=[C][C]=[C][C][N][C][C]([C])[O] 239.224914548 CNP0283675 C15H29NO 83.0838:[C6H10]+H+;95.0854:[C7H11]+;149.1312:[C10H16N-H]+;183.1741:[C11H20NO]+H+ UHFFFAOYSA IPGLKLMWYXMYAB 144.46483426408977 83.0838_119.9;95.0854_371.1;149.1312_119.9;183.1741_371.1 4 32 922 922_CNP0283675 0.9899913827115009 0.9989078848448572 InChI=1S/C15H29NO/c1-2-3-6-14-10-11-15-8-4-7-13(16(14)15)9-5-12-17/h13-15,17H,2-12H2,1H3 753.0;896.0;1113.0;348.0;1506.0 2 83.0838:[C]([C])[C][C][C][C];95.0854:[C]([C][C])[C][C][C][C];123.1168:[C]([C])[C][C][C][C][C][C][C];149.1312:[C]([C])[C]1[C][C][C]2[C][C][C][C]N12;183.1741:[C]1[C][C][C]2[C][C][C]N2[C]1[C][C][C][O] 239.224914548 CNP0163121 C15H29NO 83.0838:[C6H12-H]+;95.0854:[C7H12-H]+;123.1168:[C9H17-2H]+;149.1312:[C10H17N-2H]+;183.1741:[C11H20NO]+H+ UHFFFAOYSA NDGNYHJTNRNBRT 144.30706202920473 83.0838_119.9;95.0854_371.1;123.1168_154.1;149.1312_119.9;183.1741_371.1 5 32 922 922_CNP0163121 1.0 0.8693546063871094 InChI=1S/C15H29NO/c1-12-8-9-15-11-10-14(16(12)15)7-5-3-4-6-13(2)17/h12-15,17H,3-11H2,1-2H3 653.0;896.0;908.0;653.0;1113.0 2 83.0838:[C]1[C][C]([C])[N][C]1;95.0854:[C]([C][C][C])[C][C][C];123.1168:[C]([C][C][C][C][C])[C][C][C];149.1312:[C]([C])[C][C]1[C][C][C]2[C][C][C]N12;183.1741:[C]([C][C][C][C]1[C][C][C][N]1)[C][C]([C])[O] 239.224914548 CNP0094346 C15H29NO 83.0838:[C5H9N]+;95.0854:[C7H13-2H]+;123.1168:[C9H16-H]+;149.1312:[C10H17N-2H]+;183.1741:[C11H21NO]+ UHFFFAOYSA MZVMQPFTTQKLEJ 125.59116912843672 83.0838_119.9;95.0854_371.1;123.1168_154.1;149.1312_119.9;183.1741_371.1 5 32 922 922_CNP0094346 0.9400420165934404 0.8416121800210377 InChI=1S/C15H29NO/c1-2-6-13-8-5-9-15-11-10-14(16(13)15)7-3-4-12-17/h13-15,17H,2-12H2,1H3 753.0;896.0;1113.0;653.0;1506.0 2 83.0838:[C]([C])[C][C][C][C];95.0854:[C]([C][C][C][C][C])[C];123.1168:[C]([C])[C][C][C][C][C][C][C];149.1312:[C]([C])[C]1[C][C][C][C]2[C][C][C]N12;183.1741:[C]([C][C][C]1[C][C][C]([C][C][C])[N]1)[C][O] 239.224914548 CNP0183266 C15H29NO 83.0838:[C6H12-H]+;95.0854:[C7H12-H]+;123.1168:[C9H17-2H]+;149.1312:[C10H17N-2H]+;183.1741:[C11H21NO]+ UHFFFAOYSA AUZXYZYSHDCEQZ 121.58336410137846 83.0838_119.9;95.0854_371.1;123.1168_154.1;149.1312_119.9;183.1741_371.1 5 32 922 922_CNP0183266 0.921448909066616 0.8047552232500705 InChI=1S/C15H29NO/c17-16-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-15/h17H,1-14H2 796.0;1118.0;1409.0;696.0;1409.0 2 83.0838:[C]([C])[C][C][C][C];95.0854:[C]([C])[C][C][C][C][C];123.1168:[C]([C])[C][C][C][C][C][C][C];149.1312:[C]([C])[C][C][C][C][C]C([C][C])=[N];183.1741:[C]([C])[C][C][C][C][C]C([C][C][C])=N[O] 239.224914548 CNP0236947 C15H29NO 83.0838:[C6H12-H]+;95.0854:[C7H12-H]+;123.1168:[C9H16-H]+;149.1312:[C10H17N-2H]+;183.1741:[C11H21NO]+ UHFFFAOYSA MIMLVMHHSQXPAY 116.258829949982 83.0838_119.9;95.0854_371.1;123.1168_154.1;149.1312_119.9;183.1741_371.1 5 32 922 922_CNP0236947 0.8792828025603047 1.0 InChI=1S/C22H36N4O4/c1-5-14(4)18-22(30)26-11-7-8-16(26)19(27)23-15(12-13(2)3)21(29)25-10-6-9-17(25)20(28)24-18/h13-18H,5-12H2,1-4H3,(H,23,27)(H,24,28) 653.0;696.0;958.0;753.0;653.0;1058.0;610.0;710.0 2 70.0652:[C]1[C][C][N][C]1;114.0917:[C]([C])([C])[C][C]N=[C][O];154.0737:[C]1[C][C]N([C]1C(=[N])[O])C([C])=O;166.1243:[C]([C])[C]([C])[C]C(N1[C][C][C][C]1)=O;183.1492:[C]1[C][C][N][C]1C(=N[C][C][C]([C])[C])[O];194.1162:[C]1[C][C]N([C]1C(=[N])[O])C([C][C]([C])[C])=O;211.1443:[C]1[C][C]N([C]1C(=[N])[O])C([C][C][C]([C])[C])=O;212.1472:[C]1[C][C]N([C]1C(=[N])[O])C([C][C][C]([C])[C])=O 420.273655632 CNP0179993 C22H36N4O4 70.0652:[C4H7N]+H+;114.0917:[C6H11NO]+H+;154.0737:[C7H9N2O2]+H+;166.1243:[C10H17NO-H]+;183.1492:[C10H18N2O]+H+;194.1162:[C10H15N2O2-H]+;211.1443:[C11H18N2O2]+H+;212.1472:[C11H18N2O2+H]+H+ UHFFFAOYSA RZIIIIQWCVBQRA 90.68986226658151 70.0652_56.5;114.0917_50.9;154.0737_9.0;166.1243_17.2;183.1492_37.7;194.1162_13.4;211.1443_999.0;212.1472_139.5 8 10 412 412_CNP0179993 1.0 1.0 InChI=1S/C22H36N4O4/c1-13(2)11-15-21(29)25-9-5-8-18(25)20(28)24-16(12-14(3)4)22(30)26-10-6-7-17(26)19(27)23-15/h13-18H,5-12H2,1-4H3,(H,23,27)(H,24,28) 653.0;696.0;958.0;753.0;653.0;1058.0;610.0;710.0 2 70.0652:[C]1[C][C][N][C]1;114.0917:[C]([C])([C])[C][C]N=[C][O];154.0737:[C]1[C][C]N([C]1C(=[N])[O])C([C])=O;166.1243:[C]1[C][C]N([C]1)C([C][C][C]([C])[C])=O;183.1492:[C]1[C][C][N][C]1C(=N[C][C][C]([C])[C])[O];194.1162:[C]1[C][C]N([C]1C(=[N])[O])C([C][C][C][C])=O;211.1443:[C]1[C][C]N([C]1C(=[N])[O])C([C][C][C]([C])[C])=O;212.1472:[C]1[C][C]N([C]1C(=[N])[O])C([C][C][C]([C])[C])=O 420.273655632 CNP0331451 C22H36N4O4 70.0652:[C4H7N]+H+;114.0917:[C6H11NO]+H+;154.0737:[C7H9N2O2]+H+;166.1243:[C10H17NO-H]+;183.1492:[C10H18N2O]+H+;194.1162:[C10H15N2O2-H]+;211.1443:[C11H18N2O2]+H+;212.1472:[C11H18N2O2+H]+H+ UHFFFAOYSA HVKOSBKFPXXLBB 90.68986226658151 70.0652_56.5;114.0917_50.9;154.0737_9.0;166.1243_17.2;183.1492_37.7;194.1162_13.4;211.1443_999.0;212.1472_139.5 8 10 412 412_CNP0331451 1.0 0.998851640088216 InChI=1S/C22H36N4O4/c1-5-13(3)17-20(28)24-18(14(4)6-2)22(30)26-12-8-10-16(26)21(29)25-11-7-9-15(25)19(27)23-17/h13-18H,5-12H2,1-4H3,(H,23,27)(H,24,28) 653.0;610.0;1044.0;753.0;653.0;696.0;610.0;796.0 2 70.0652:[C]1[C][C][N][C]1;114.0917:[C]([C])[C]([C])[C]C(=[N])[O];154.0737:[C]1[C][C]N([C]1C(=N[C])[O])[C]=O;166.1243:[C]([C])[C]([C])[C]C(N1[C][C][C][C]1)=O;183.1492:[C]([C])[C]([C])[C]N=C([C]1[C][C][C][N]1)[O];194.1162:[C]1[C][C]N([C]1)C([C]2[C][C][C]N2[C]=O)=O;211.1443:[C]([C])[C]([C])[C]C(=N[C]([C]([C])[C][C])[C]=O)[O];212.1472:[C]([C])[C]([C])[C]N=C([C]1[C][C][C]N1[C]=O)[O] 420.273655632 CNP0292958 C22H36N4O4 70.0652:[C4H7N]+H+;114.0917:[C6H11NO]+H+;154.0737:[C7H9N2O2]+H+;166.1243:[C10H17NO-H]+;183.1492:[C10H18N2O]+H+;194.1162:[C10H14N2O2]+;211.1443:[C12H21NO2]+;212.1472:[C11H18N2O2+H]+H+ UHFFFAOYSA XUPOMLOPDVAPNA 90.58571766434936 70.0652_56.5;114.0917_50.9;154.0737_9.0;166.1243_17.2;183.1492_37.7;194.1162_13.4;211.1443_999.0;212.1472_139.5 8 10 412 412_CNP0292958 0.7236137364521584 0.998851640088216 InChI=1S/C22H36N4O4/c1-5-14(4)18-22(30)26-11-7-9-17(26)21(29)25-10-6-8-16(25)20(28)23-15(12-13(2)3)19(27)24-18/h13-18H,5-12H2,1-4H3,(H,23,28)(H,24,27) 653.0;610.0;1044.0;753.0;653.0;696.0;610.0;796.0 2 70.0652:[C]1[C][C][N][C]1;114.0917:[C]([C])([C])[C][C]C(=[N])[O];154.0737:[C]1[C][C]N([C]1C(=N[C])[O])[C]=O;166.1243:[C]([C])[C]([C])[C]C(N1[C][C][C][C]1)=O;183.1492:[C]1[C][C][N][C]1C(=N[C][C][C]([C])[C])[O];194.1162:[C]1[C][C]N([C]1)C([C]2[C][C][C]N2[C]=O)=O;211.1443:[C]([C])[C]([C])[C]([C]=O)N=C([C][C][C]([C])[C])[O];212.1472:[C]1[C][C]N([C]1C(=N[C][C][C]([C])[C])[O])[C]=O 420.273655632 CNP0377178 C22H36N4O4 70.0652:[C4H7N]+H+;114.0917:[C6H11NO]+H+;154.0737:[C7H9N2O2]+H+;166.1243:[C10H17NO-H]+;183.1492:[C10H18N2O]+H+;194.1162:[C10H14N2O2]+;211.1443:[C12H21NO2]+;212.1472:[C11H18N2O2+H]+H+ UHFFFAOYSA XZNLTBABBQMJHE 90.58571766434936 70.0652_56.5;114.0917_50.9;154.0737_9.0;166.1243_17.2;183.1492_37.7;194.1162_13.4;211.1443_999.0;212.1472_139.5 8 10 412 412_CNP0377178 0.7236137364521584 0.7967915393017582 InChI=1S/C27H36N2O2/c1-27(31)18-20-29(19-10-13-21-11-4-2-5-12-21)24(22-14-6-3-7-15-22)25(27)28-26(30)23-16-8-9-17-23/h2-7,11-12,14-15,23-25,31H,8-10,13,16-20H2,1H3,(H,28,30) 1001.0;405.0;2077.0;1056.0;1201.0;958.0;958.0 2 70.0652:[C]([C])[N][C][C];114.0917:[C]1[C][C][C]([C]1)C(=[N])[O];138.1282:[c]([c])c([c])[C][C][C][N][C][C];166.1243:[C]1[C][C][C]([C]1)[C]=N[C]C([C])([C])[O];194.1162:[C]1[C][C][C]([C]1)C(=N[C]([C])C([C])([C])[O])[O];211.1443:[C]1[C][C][C]([C]1)C(=N[C]([C])C([C])([C][C])[O])[O];212.1472:[C]1[C][C][C]([C]1)C(=N[C]C([C])([C][C][N])[O])[O] 420.2776783919999 CNP0278567 C27H36N2O2 70.0652:[C4H8N]+;114.0917:[C6H10NO+H]+H+;138.1282:[C9H13N+2H]+H+;166.1243:[C10H15NO]+H+;194.1162:[C11H18NO2-2H]+;211.1443:[C12H20NO2]+H+;212.1472:[C11H19N2O2]+H+ UHFFFAOYSA OXOBRYHPSDHZHS 72.26091495445392 70.0652_56.5;114.0917_50.9;138.1282_39.6;166.1243_17.2;194.1162_13.4;211.1443_999.0;212.1472_139.5 7 10 412 412_CNP0278567 0.3832992343932904 0.7028673833521948 InChI=1S/C27H36N2O2/c1-18-7-5-9-21(13-18)29-12-11-28(16-20(29)3)17-23-22-14-24-19(2)8-6-10-27(24,4)15-25(22)31-26(23)30/h5,7-9,13-14,20,22-23,25H,6,10-12,15-17H2,1-4H3 958.0;1934.0;1868.0;1101.0;1101.0;1201.0 2 70.0652:[C]([C])[C][N][C];138.1282:[C]([C])N([C]([C])[C])[c][c][c][C];166.1243:[C]([C])C1([C])[C][C]([C][C]=C1[C][C])[O];194.1162:[C]1[C]N([C][C]([C])[N]1)[C][C]2[C][C]OC2=O;211.1443:[C]1[C]N([C][C]([C])[N]1)[C][C]2[C][C]([C])OC2=O;212.1472:[C]1[C]N([C][C]([C])[N]1)[C][C]2[C][C]([C])OC2=O 420.277678392 CNP0415816 C27H36N2O2 70.0652:[C4H8N]+;138.1282:[C9H14N+H]+H+;166.1243:[C11H15O+2H]+H+;194.1162:[C10H15N2O2-H]+;211.1443:[C11H17N2O2+H]+H+;212.1472:[C11H17N2O2+2H]+H+ UHFFFAOYSA CMTQZHTYEISAFS 63.74294618788309 70.0652_56.5;138.1282_39.6;166.1243_17.2;194.1162_13.4;211.1443_999.0;212.1472_139.5 6 10 412 412_CNP0415816 0.3377803746530331 0.5177353042191102 InChI=1S/C27H36N2O2/c1-18-7-5-9-24(20(18)3)29-13-11-28(12-14-29)17-22-21-15-23-19(2)8-6-10-27(23,4)16-25(21)31-26(22)30/h5,7-9,15,21-22,25H,6,10-14,16-17H2,1-4H3 915.0;1934.0;1113.0;1868.0;1101.0;1465.0 2 70.0652:[C][C][N][C][C];138.1282:[C]([C])N([C][C])[c]c([C])[c][C];154.0737:[C]1[C]N([C][C][N]1)[C][C]C(=O)[O];166.1243:[C]([C])C1([C])[C][C]([C][C]=C1[C][C])[O];194.1162:[C]1[C]N([C][C][N]1)[C][C]2[C][C]([C])OC2=O;211.1443:[C]1[C]N([C][C][N]1)[C][C]2[C]([C])[C]([C])OC2=O 420.277678392 CNP0367699 C27H36N2O2 70.0652:[C4H8N]+;138.1282:[C9H14N+H]+H+;154.0737:[C7H11N2O2-H]+;166.1243:[C11H15O+2H]+H+;194.1162:[C10H15N2O2-H]+;211.1443:[C11H16N2O2+2H]+H+ UHFFFAOYSA QZODJIXEZBBWEI 46.95334343017778 70.0652_56.5;138.1282_39.6;154.0737_9.0;166.1243_17.2;194.1162_13.4;211.1443_999.0 6 10 412 412_CNP0367699 0.3003488648592972 0.0694949687988774 InChI=1S/C27H36N2O2/c1-7-24(31)29-21-11-9-8-10-19(21)28-20-15-26(3,4)16-23(30)25(20)22(29)14-18-13-12-17(2)27(18,5)6/h8-12,18,22,28H,7,13-16H2,1-6H3 1058.0;1813.0 2 166.1243:C=1([C]C([C])([C])[C]C(C1[C][C])=O)[N];183.1492:[C]([C])C([N][C][C][C]C([C])([C])[C][C])=O 420.277678392 CNP0118069 C27H36N2O2 166.1243:[C10H14NO+H]+H+;183.1492:[C11H18NO+2H]+H+ UHFFFAOYSA UNOQSTZPCVOPNP 6.302489148590576 166.1243_17.2;183.1492_37.7 2 10 412 412_CNP0118069 0.21022747206922562 1.0 InChI=1S/C15H16O6/c1-8(16)5-12-9(2)11-4-3-10(20-7-14(17)18)6-13(11)21-15(12)19/h3-4,6,8,16H,5,7H2,1-2H3,(H,17,18)/p-1 2196.0;1056.0;1056.0;1256.0;708.0;808.0;2132.0;1572.0;1572.0;796.0;896.0;796.0;460.0;360.0;360.0;460.0;908.0;448.0;348.0;348.0;360.0;360.0 2 91.054:[c]([c])c([c][C])[c][c];111.0445:[C]([C]c([c][C])c=O)[O];121.0292:[c]1[c]c([c]c([c]1)o)O[C];130.0652:[C]([C]c([c][C])c(=O)o)[O];143.0728:[C]([C])([C]c([c][C])c(=O)o)[O];144.0811:[C]([C])([C]c([c][C])c(=O)o)[O];146.0607:[C]([C])([C][c]c([C])c([c])[c][c])[O];154.0651:[C]([C])([C]c([c][C])c(=O)o[c])[O];155.0694:[C]([C])([C]c([c][C])c(=O)o[c])[O];190.0747:[c]1[c]c([c]c2c1c([C])[c]c(=O)o2)O[C];191.0761:[c]1[c]c([c]c2c1c([C])[c]c(=O)o2)O[C];204.0796:[c]1[c]c([c]c2c1c([C])c([C])c(=O)o2)O[C];216.0801:[c]1[c][c][c]c2c1c([C])c([C][C]([C])[O])c(=O)o2;217.0885:[c]1[c][c][c]c2c1c([C])c([C][C]([C])[O])c(=O)o2;218.0964:[c]1[c][c][c]c2c1c([C])c([C][C]([C])[O])c(=O)o2;219.101:[c]1[c][c][c]c2c1c([C])c([C][C]([C])[O])c(=O)o2;227.073:[c]1[c]c([c]c2c1c([C])c([C][C][C])c(=O)o2)O[C];246.0914:[c]1[c]c([c]c2c1c([C])c([C][C]([C])[O])c(=O)o2)O[C];247.0949:[c]1[c]c([c]c2c1c([C])c([C][C]([C])[O])c(=O)o2)O[C];248.1067:[c]1[c]c([c]c2c1c([C])c([C][C]([C])[O])c(=O)o2)O[C];274.0874:[c]1[c]c([c]c2c1c([C])c([C][C][C])c(=O)o2)O[C]C(=O)[O-];275.0901:[c]1[c]c([c]c2c1c([C])c([C][C]([C])[O])c(=O)o2)O[C][C]=O 291.08741177991004 CNP0287453 C15H15O6- 91.054:[C7H6]+H+;111.0445:[C6H7O2]+;121.0292:[C7H5O2]+;130.0652:[C6H7O3+2H]+H+;143.0728:[C7H10O3]+H+;144.0811:[C7H10O3+H]+H+;146.0607:[C10H12O-2H]+;154.0651:[C8H10O3]+;155.0694:[C8H10O3]+H+;190.0747:[C11H8O3+H]+H+;191.0761:[C11H8O3+2H]+H+;204.0796:[C12H10O3+H]+H+;216.0801:[C13H13O3-H]+;217.0885:[C13H13O3]+;218.0964:[C13H13O3]+H+;219.101:[C13H13O3+H]+H+;227.073:[C14H13O3-2H]+;246.0914:[C14H15O4-H]+;247.0949:[C14H15O4]+;248.1067:[C14H15O4]+H+;274.0874:[C15H13O5]+H+;275.0901:[C15H15O5]+ UHFFFAOYSA HKBMKYVWVUSDSV 883.334082663949 91.054_52.4;111.0445_54.9;121.0292_262.2;130.0652_674.3;143.0728_237.3;144.0811_106.1;146.0607_72.4;154.0651_249.8;155.0694_53.7;190.0747_53.7;191.0761_69.9;204.0796_149.9;216.0801_212.3;217.0885_999.0;218.0964_312.2;219.101_62.4;227.073_64.9;246.0914_674.3;247.0949_107.4;248.1067_124.9;274.0874_224.8;275.0901_68.7 22 28 420 420_CNP0287453 0.4626746323183177 0.9404214249069112 InChI=1S/C15H16O6/c1-8(2)20-15(18)14-9(3)21-12-5-4-10(6-11(12)14)19-7-13(16)17/h4-6,8H,7H2,1-3H3,(H,16,17)/p-1 1684.0;1584.0;1903.0;1355.0;1455.0;1772.0;2448.0;2648.0;808.0;908.0;808.0;460.0;360.0;360.0;460.0;448.0;348.0;348.0;460.0;360.0 2 111.0445:[c][c]c([c])O[C][C]=O;121.0292:c1([C])c([c]c([c])o1)[C]=O;130.0652:[C]([C])OC([c]c([C])o)=O;143.0728:[C]([C])([C])OC([c]c([C])o)=O;144.0811:[C]([C])([C])OC([c]c([C])o)=O;154.0651:[C]([C])OC(c1c([C])o[c][c]1)=O;155.0694:[C]([C])([C])OC([c]c([C])o[c])=O;170.0629:[c]([c][c]O[C]C(=O)[O-])[c]o[c][C];190.0747:[c]1[c]c([c]c2c1oc([C])c2[C]=O)O[C];191.0761:[c]1[c]c([c]c2c1oc([C])c2[C]=O)O[C];204.0796:[c]1[c][c][c]c2c1oc([C])c2C(=O)O[C][C];216.0801:[c]1[c][c][c]c2c1oc([C])c2C(=O)O[C]([C])[C];217.0885:[c]1[c][c][c]c2c1oc([C])c2C(=O)O[C]([C])[C];218.0964:[c]1[c][c][c]c2c1oc([C])c2C(=O)O[C]([C])[C];219.101:[c]1[c][c][c]c2c1oc([C])c2C(=O)O[C]([C])[C];246.0914:[c]1[c]c([c]c2c1oc([C])c2C(=O)O[C]([C])[C])O[C];247.0949:[c]1[c]c([c]c2c1oc([C])c2C(=O)O[C]([C])[C])O[C];248.1067:[c]1[c]c([c]c2c1oc([C])c2C(=O)O[C]([C])[C])O[C];274.0874:[c]1[c]c([c]c2c1oc([C])c2C(=O)O[C]([C])[C])O[C][C]=O;275.0901:[c]1[c]c([c]c2c1oc([C])c2C(=O)O[C]([C])[C])O[C][C]=O 291.08741177991004 CNP0051315 C15H15O6- 111.0445:[C6H5O2+H]+H+;121.0292:[C7H4O2]+H+;130.0652:[C6H7O3+2H]+H+;143.0728:[C7H10O3]+H+;144.0811:[C7H10O3+H]+H+;154.0651:[C8H7O3+2H]+H+;155.0694:[C8H10O3]+H+;170.0629:[C8H7O4+2H]+H+;190.0747:[C11H8O3+H]+H+;191.0761:[C11H8O3+2H]+H+;204.0796:[C12H10O3+H]+H+;216.0801:[C13H13O3-H]+;217.0885:[C13H13O3]+;218.0964:[C13H13O3]+H+;219.101:[C13H13O3+H]+H+;246.0914:[C14H15O4-H]+;247.0949:[C14H15O4]+;248.1067:[C14H15O4]+H+;274.0874:[C15H15O5-H]+;275.0901:[C15H15O5]+ UHFFFAOYSA ARGFDNOGKMHRLJ 830.7062966876703 111.0445_54.9;121.0292_262.2;130.0652_674.3;143.0728_237.3;144.0811_106.1;154.0651_249.8;155.0694_53.7;170.0629_57.4;190.0747_53.7;191.0761_69.9;204.0796_149.9;216.0801_212.3;217.0885_999.0;218.0964_312.2;219.101_62.4;246.0914_674.3;247.0949_107.4;248.1067_124.9;274.0874_224.8;275.0901_68.7 20 28 420 420_CNP0051315 0.4519943740193055 0.8678409681051186 InChI=1S/C15H17NO3S/c1-10-8-14(18)19-15-11(10)2-3-13(17)12(15)9-16-4-6-20-7-5-16/h2-3,8,17H,4-7,9H2,1H3 1125.0;2032.0;1013.0;1324.0;2396.0;1013.0;1684.0;1784.0;1224.0;1224.0;305.0;405.0;1213.0;1404.0;2032.0;1332.0;1332.0;1432.0;753.0;753.0;1268.0;808.0;708.0;708.0;360.0;460.0 2 91.054:[C]([C][N][C])[S];111.0445:c([C])([c]c(=O)o)[c][c];121.0292:[c]1[c][c]c(c([C])c1[O])o;130.0652:[C]1[C]N([C][C]S1)[C][c];143.0728:[C]1[C]N([C][C]S1)[C][c][c];146.0607:[c]1[c]c(c([C])[c])[c]c([C])c1[O];154.0651:[C]1[C]N([C][C]S1)[C][c][c][c];155.0694:[C]1[C]N([C][C]S1)[C][c][c][c];158.0599:[C]1[C]N([C][C]S1)[C][c][c][O];170.0629:[C]1[C]N([C][C]S1)[C][c]c([c])[O];190.0747:[c]1[c]c2c([C])[c]c(=O)oc2c([C])c1[O];191.0761:[c]1[c]c2c([C])[c]c(=O)oc2c([C])c1[O];202.077:[c]1[c]c2c([C])[c]c(=O)oc2c([C][N][C])[c]1;203.0848:[c]1[c]c(c([C])[c])c(c([C]N([C])[C])c1[O])o;204.0796:[C]1[C]N([C][C]S1)[C][c][c]c([c])c([C])[c];216.0801:[c]1[c]c([c][C])[c]c([C]N2[C][C]S[C][C]2)[c]1;217.0885:[c]1[c]c([c][C])[c]c([C]N2[C][C]S[C][C]2)[c]1;218.0964:[c]1[c]c([c][C])[c]c([C]N2[C][C]S[C][C]2)[c]1;219.0801:[c]1[c]c2c([C])[c]c(=O)oc2c([C][N][C])c1[O];219.101:[c]1[c]c2c([C])[c]c(=O)oc2c([C][N][C])c1[O];227.073:[c]1[c]c(c([C])[c])[c]c([C]N2[C][C]S[C][C]2)[c]1;246.0914:[c]1[c]c(c([C])[c])[c]c([C]N2[C][C]S[C][C]2)c1[O];247.0949:[c]1[c]c(c([C])[c])[c]c([C]N2[C][C]S[C][C]2)c1[O];248.1067:[c]1[c]c(c([C])[c])[c]c([C]N2[C][C]S[C][C]2)c1[O];274.0874:[c]1[c]c2c([C])[c]c(=O)oc2c([C]N3[C][C]S[C][C]3)[c]1;275.0901:[c]1[c]c2c([C])[c]c(=O)oc2c([C]N3[C][C]S[C][C]3)[c]1 291.092914404 CNP0367145 C15H17NO3S 91.054:[C3H6NS+2H]+H+;111.0445:[C6H5O2+H]+H+;121.0292:[C7H5O2]+;130.0652:[C6H10NS+H]+H+;143.0728:[C7H10NS+2H]+H+;146.0607:[C10H9O]+H+;154.0651:[C8H10NS+H]+H+;155.0694:[C8H10NS+2H]+H+;158.0599:[C7H11NOS]+H+;170.0629:[C8H12NOS]+;190.0747:[C11H9O3]+H+;191.0761:[C11H9O3+H]+H+;202.077:[C12H9NO2+2H]+H+;203.0848:[C12H13NO2]+;204.0796:[C12H15NS-H]+;216.0801:[C13H14NS]+;217.0885:[C13H14NS]+H+;218.0964:[C13H14NS+H]+H+;219.0801:[C12H11NO3+H]+H+;219.101:[C12H11NO3+H]+H+;227.073:[C14H15NS-2H]+;246.0914:[C14H17NOS-H]+;247.0949:[C14H17NOS]+;248.1067:[C14H17NOS]+H+;274.0874:[C15H15NO2S]+H+;275.0901:[C15H15NO2S+H]+H+ UHFFFAOYSA VPCUJNIUMJZAKC 766.5935054593283 91.054_52.4;111.0445_54.9;121.0292_262.2;130.0652_674.3;143.0728_237.3;146.0607_72.4;154.0651_249.8;155.0694_53.7;158.0599_586.9;170.0629_57.4;190.0747_53.7;191.0761_69.9;202.077_76.2;203.0848_69.9;204.0796_149.9;216.0801_212.3;217.0885_999.0;218.0964_312.2;219.0801_98.7;219.101_62.4;227.073_64.9;246.0914_674.3;247.0949_107.4;248.1067_124.9;274.0874_224.8;275.0901_68.7 26 28 420 420_CNP0367145 0.42857868147592293 0.8376648088236155 InChI=1S/C15H16O6/c1-8-9-4-6-11(19-2)14(20-3)13(9)21-15(18)10(8)5-7-12(16)17/h4,6H,5,7H2,1-3H3,(H,16,17)/p-1 696.0;1068.0;2396.0;808.0;2384.0;1672.0;908.0;1056.0;908.0;708.0;808.0;908.0;1056.0;448.0;348.0;348.0;460.0;360.0 2 111.0445:[C]([C][c][c][C])C(=O)[O-];121.0292:[c]1[c][c][c]c(c1[O])O[C];130.0652:c([c])(c([c]o)O[C])O[C];154.0651:[c]1[c][c]c(c(c1O[C])O[C])o;158.0599:c([c])(c([c]oc=O)O[C])O[C];170.0629:[c]([c])c(c([c]oc=O)O[C])O[C];190.0747:[c]1[c]c2c([C])[c]c(=O)oc2c([c]1)O[C];191.0761:[c]1[c]c(c([C])[c])c(c(c1O[C])O[C])o;204.0796:[c]1[c]c2c([C])c([C])c(=O)oc2c([c]1)O[C];216.0801:[c]1[c]c2c([C])c([C][C])c(=O)oc2c([c]1)O[C];217.0885:[c]1[c]c2c([C])c([C][C])c(=O)oc2c([c]1)O[C];218.0964:[c]1[c]c2c([C])c([C][C])c(=O)oc2c([c]1)O[C];219.101:[c]1[c]c(c([C])[c][C][C])c(c(c1O[C])O[C])o;246.0914:[c]1[c]c2c([C])c([C][C])c(=O)oc2c(c1O[C])O[C];247.0949:[c]1[c]c2c([C])c([C][C])c(=O)oc2c(c1O[C])O[C];248.1067:[c]1[c]c2c([C])c([C][C])c(=O)oc2c(c1O[C])O[C];274.0874:[c]1[c]c2c([C])c([C][C][C]=O)c(=O)oc2c(c1O[C])O[C];275.0901:[c]1[c]c2c([C])c([C][C][C]=O)c(=O)oc2c(c1O[C])O[C] 291.08741177991004 CNP0030042 C15H15O6- 111.0445:[C6H7O2]+;121.0292:[C7H5O2]+;130.0652:[C6H7O3+2H]+H+;154.0651:[C8H8O3+H]+H+;158.0599:[C7H7O4+2H]+H+;170.0629:[C8H8O4+H]+H+;190.0747:[C11H7O3+2H]+H+;191.0761:[C11H11O3]+;204.0796:[C12H9O3+2H]+H+;216.0801:[C13H11O3]+H+;217.0885:[C13H11O3+H]+H+;218.0964:[C13H11O3+2H]+H+;219.101:[C13H15O3]+;246.0914:[C14H15O4-H]+;247.0949:[C14H15O4]+;248.1067:[C14H15O4]+H+;274.0874:[C15H15O5-H]+;275.0901:[C15H15O5]+ UHFFFAOYSA NSVIYXGOHRVGIX 739.9378754820806 111.0445_54.9;121.0292_262.2;130.0652_674.3;154.0651_249.8;158.0599_586.9;170.0629_57.4;190.0747_53.7;191.0761_69.9;204.0796_149.9;216.0801_212.3;217.0885_999.0;218.0964_312.2;219.101_62.4;246.0914_674.3;247.0949_107.4;248.1067_124.9;274.0874_224.8;275.0901_68.7 18 28 420 420_CNP0030042 0.4266795207793211 0.8326408809152387 InChI=1S/C18H13NO3/c20-14-11-9-13(10-12-14)5-1-4-8-17-19-16-7-3-2-6-15(16)18(21)22-17/h1-12,20H 1172.0;1509.0;665.0;1156.0;1420.0;1520.0;348.0;1025.0;1056.0;1168.0;973.0;765.0;2132.0;2032.0;1596.0;2132.0;2032.0;2132.0;2032.0;1932.0;2044.0;1932.0;1268.0;808.0;708.0;708.0;360.0;460.0 2 91.054:[c]1[c]c([C])[c][c][c]1;111.0445:[C]([C]=[C])=[C][c]oc=O;121.0292:[c]1[c][c]c([c][c]1)c(=O)o;130.0652:[c]1[c][c][c]c([c]1)n[c][C]=[C];143.0728:[c]1[c][c][c]c([c]1)n[c][C]=[C][C];144.0811:[c]1[c][c][c]c([c]1)n[c][C]=[C][C];146.0607:[C]([C]=[C]c1[c][c]c([c][c]1)[O])=[C];154.0651:[C]([C]=[C]c1[c][c][c][c][c]1)=[C][c][n];155.0694:[c]1[c][c][c]c([c]1)n[c][C]=[C][C]=[C];158.0599:[c]1[c][c]c(c([c]1)n[c][C]=[C])c=O;158.0808:[C]([C]=[C]c1[c][c]c([c][c]1)[O])=[C][c];170.0629:[C]([C]=[C]c1[c][c]c([c][c]1)[O])=[C][c][n];190.0747:[c]1[c][c][c]c([c]1)n[c][C]=[C][C]=[C]c([c])[c];191.0761:[c]1[c][c][c]c([c]1)n[c][C]=[C][C]=[C]c([c])[c];202.077:[C]([C]=[C]c1[c][c]c([c][c]1)[O])=[C]c([n])o[c];203.0848:[c]1[c][c][c]c([c]1)n[c][C]=[C][C]=[C]c([c])[c][c];204.0796:[c]1[c][c][c]c([c]1)n[c][C]=[C][C]=[C]c([c])[c][c];216.0801:[c]1[c][c][c]c([c]1)n[c][C]=[C][C]=[C]c([c][c])[c][c];217.0885:[c]1[c][c][c]c([c]1)n[c][C]=[C][C]=[C]c([c][c])[c][c];218.0964:[c]1[c][c][c]c([c]1)n[c][C]=[C][C]=[C]c([c][c])[c][c];219.0801:[c]1[c][c]c(c([c]1)n[c][C]=[C][C]=[C]c([c])[c])c=O;219.101:[c]1[c][c][c]c([c]1)n[c][C]=[C][C]=[C]c([c][c])[c][c];227.073:[c]1[c][c][c]c([c]1)n[c][C]=[C][C]=[C]c2[c][c][c][c][c]2;246.0914:[c]1[c][c][c]c([c]1)n[c][C]=[C][C]=[C]c2[c][c]c([c][c]2)[O];247.0949:[c]1[c][c][c]c([c]1)n[c][C]=[C][C]=[C]c2[c][c]c([c][c]2)[O];248.1067:[c]1[c][c][c]c([c]1)n[c][C]=[C][C]=[C]c2[c][c]c([c][c]2)[O];274.0874:[c]1[c][c]c2c([c]1)nc([C]=[C][C]=[C]c3[c][c][c][c][c]3)oc2=O;275.0901:[c]1[c][c]c2c([c]1)nc([C]=[C][C]=[C]c3[c][c][c][c][c]3)oc2=O 291.08954327600003 CNP0106533 C18H13NO3 91.054:[C7H4+2H]+H+;111.0445:[C6H4O2+2H]+H+;121.0292:[C7H4O2]+H+;130.0652:[C9H6N+H]+H+;143.0728:[C10H7N+H]+H+;144.0811:[C10H7N+2H]+H+;146.0607:[C10H9O]+H+;154.0651:[C11H7N]+H+;155.0694:[C11H8N]+H+;158.0599:[C10H6NO+H]+H+;158.0808:[C11H9O]+H+;170.0629:[C11H9NO-H]+;190.0747:[C14H10N-2H]+;191.0761:[C14H10N-H]+;202.077:[C12H9NO2+2H]+H+;203.0848:[C15H11N-2H]+;204.0796:[C15H11N-H]+;216.0801:[C16H12N-2H]+;217.0885:[C16H12N-H]+;218.0964:[C16H12N]+;219.0801:[C15H10NO-H]+;219.101:[C16H12N]+H+;227.073:[C17H11N-2H]+;246.0914:[C17H13NO-H]+;247.0949:[C17H13NO]+;248.1067:[C17H13NO]+H+;274.0874:[C18H11NO2]+H+;275.0901:[C18H11NO2+H]+H+ UHFFFAOYSA ASJBOIQMTVOWBG 735.5000687317647 91.054_52.4;111.0445_54.9;121.0292_262.2;130.0652_674.3;143.0728_237.3;144.0811_106.1;146.0607_72.4;154.0651_249.8;155.0694_53.7;158.0599_586.9;158.0808_53.7;170.0629_57.4;190.0747_53.7;191.0761_69.9;202.077_76.2;203.0848_69.9;204.0796_149.9;216.0801_212.3;217.0885_999.0;218.0964_312.2;219.0801_98.7;219.101_62.4;227.073_64.9;246.0914_674.3;247.0949_107.4;248.1067_124.9;274.0874_224.8;275.0901_68.7 28 28 420 420_CNP0106533 0.4268708187020941 0.7647936983394125 InChI=1S/C15H14FNO4/c16-10-3-1-9(2-4-10)12-7-13(21-17-12)15(18)6-5-11-8-19-14(15)20-11/h1-4,7,11,14,18H,5-6,8H2 1909.0;708.0;1219.0;348.0;1455.0;1032.0;1355.0;1355.0;1219.0;2145.0;1219.0;1256.0;2146.0;1056.0;1156.0;1256.0;2680.0;2580.0;2580.0;696.0;1784.0;1428.0;1224.0;1628.0;360.0;460.0 2 91.054:[c]1[c]c([c][c][c]1)-[c];111.0445:[C]1[C][C]2[C]O[C]([C]1)O2;121.0292:[c]1[c]c([c][c]c1F)-[c][n];130.0652:[C]1[C][C]2[C]O[C]([C]1[O])O2;143.0728:[C]1[C][C]2[C]O[C](C1([c])[O])O2;146.0607:[c]1[c]c([c][c][c]1)-c2[c][c]on2;154.0651:[C]1[C][C]2[C]O[C](C1([c][c])[O])O2;155.0694:[C]1[C][C]2[C]O[C](C1([c][c])[O])O2;158.0599:[C]1[C][C]2[C]O[C](C1([c]o)[O])O2;158.0808:[C]1[C][C]([C])O[C]C1([c]o[n])[O];170.0629:[C]1[C][C]2[C]O[C](C1(c([c])o)[O])O2;190.0747:[c]1[c]c([c][c]c1F)-c2[c]c([C][C])on2;191.0761:[c]1[c]c([c][c]c1F)-c([c][c][C]([C])[O])[n];202.077:[c]1[c]c([c][c]c1F)-c2[c]c([C][C][C])on2;203.0848:[c]1[c]c([c][c]c1F)-c2[c]c([C][C][C])on2;204.0796:[c]1[c]c([c][c]c1F)-c2[c]c([C][C][C])on2;216.0801:[c][c]c([c])-[c][c][c]C1([C][C][C]2[C]O[C]1O2)[O];217.0885:[c][c]c([c])-[c][c][c]C1([C][C][C]2[C]O[C]1O2)[O];218.0964:[c][c]c([c])-[c][c][c]C1([C][C][C]2[C]O[C]1O2)[O];219.0801:[c]1[c]c([c][c]c1F)-c2[c]c([C]([C][C])[O])on2;219.101:[C]1[C][C]2[C]O[C]([C]1c3[c]c(-c([c])[c])no3)O2;246.0914:[c]1[c]c([c][c]c1F)-c2[c]c(C([C][C][C])([C])[O])on2;247.0949:[c][c]c([c])-c1[c]c(C2([C][C][C]3[C]O[C]2O3)[O])on1;248.1067:[c]1[c]c([c][c]c1F)-c2[c]c(C([C][C][C])([C])[O])on2;274.0874:[c]1[c]c([c][c]c1F)-c2[c]c([C]3[C][C][C]4[C]O[C]3O4)on2;275.0901:[c]1[c]c([c][c]c1F)-c2[c]c([C]3[C][C][C]4[C]O[C]3O4)on2 291.090686148 CNP0360486 C15H14FNO4 91.054:[C7H4+2H]+H+;111.0445:[C6H7O2]+;121.0292:[C7H4FN]+;130.0652:[C6H9O3]+H+;143.0728:[C7H9O3+H]+H+;146.0607:[C9H5NO+2H]+H+;154.0651:[C8H10O3]+;155.0694:[C8H10O3]+H+;158.0599:[C7H9O4]+H+;158.0808:[C7H9NO3+2H]+H+;170.0629:[C8H10O4]+;190.0747:[C11H6FNO+2H]+H+;191.0761:[C11H8FNO+H]+H+;202.077:[C12H8FNO]+H+;203.0848:[C12H8FNO+H]+H+;204.0796:[C12H8FNO+2H]+H+;216.0801:[C13H13O3-H]+;217.0885:[C13H13O3]+;218.0964:[C13H13O3]+H+;219.0801:[C12H10FNO2]+;219.101:[C12H10NO3+2H]+H+;246.0914:[C14H12FNO2]+H+;247.0949:[C13H13NO4]+;248.1067:[C14H12FNO2+2H]+H+;274.0874:[C15H12FNO3]+H+;275.0901:[C15H12FNO3+H]+H+ UHFFFAOYSA PAXMEKGHHVGRDK 675.5683399498138 91.054_52.4;111.0445_54.9;121.0292_262.2;130.0652_674.3;143.0728_237.3;146.0607_72.4;154.0651_249.8;155.0694_53.7;158.0599_586.9;158.0808_53.7;170.0629_57.4;190.0747_53.7;191.0761_69.9;202.077_76.2;203.0848_69.9;204.0796_149.9;216.0801_212.3;217.0885_999.0;218.0964_312.2;219.0801_98.7;219.101_62.4;246.0914_674.3;247.0949_107.4;248.1067_124.9;274.0874_224.8;275.0901_68.7 26 28 420 420_CNP0360486 0.4075740731011364 0.7199122341580952 InChI=1S/C18H13NO3/c20-9-19-6-5-12-8-15-18(22-10-21-15)17-13-4-2-1-3-11(13)7-14(19)16(12)17/h1-4,7-9H,5-6,10H2 1324.0;1889.0;2184.0;2184.0;1889.0;2044.0;1944.0;1473.0;1573.0;1330.0;1330.0;2067.0;1025.0;1025.0;1125.0;1330.0;1225.0;1663.0;720.0;820.0;1125.0;820.0;720.0 2 91.054:[c]1[c][c]c([c])[c][c]1;111.0445:[C][C][c][c][c]O[C][O];121.0292:[c]([C])[c]c1c([c])O[C]O1;146.0607:[c]([c][c][c][c][c]N([C])[C]=O)[c];155.0694:[C]([C][c][c][c]O[C][O])[N][C]=O;158.0599:[C]1[C]c2[c][c][c][c]c2[c]N1[C]=O;170.0629:[C]1[C]c2[c][c][c][c]c2c([c])N1[C]=O;190.0747:[c]1[c][c]c2[c][c]c3c([C])[c][c][c]c3c2[c]1;191.0761:[c]1[c][c]c2[c][c]c3c([C])[c][c][c]c3c2[c]1;202.077:[c]1[c][c]c2[c][c]c3c([C][C])[c][c][c]c3c2[c]1;203.0848:[c]1[c][c]c2[c][c]c3c([C][C])[c][c][c]c3c2[c]1;204.0796:[c]1[c][c]c2[c]c3c(c([C][C]N3[C])[c])[c]c2[c]1;216.0801:[c]1[c][c]c2[c]c3c4c([C][C][N]3)[c][c][c]c4c2[c]1;217.0885:[c]1[c][c]c2[c]c3c4c([C][C][N]3)[c][c][c]c4c2[c]1;218.0964:[c]1[c][c]c2[c]c3c4c([C][C][N]3)[c][c][c]c4c2[c]1;219.0801:[c]1[c][c]c2[c][c]c3c([C][C])[c]c([c]c3c2[c]1)[O];219.101:[c]1[c][c]c2[c]c3c4c([C][C][N]3)[c][c][c]c4c2[c]1;227.073:[c]1[c][c]c2[c]c3c4c([C][C]N3[C])[c][c][c]c4c2[c]1;246.0914:[c]1[c][c]c2[c]c3c4c([C][C]N3[C]=O)[c][c][c]c4c2[c]1;247.0949:[c]1[c][c]c2[c]c3c4c([C][C]N3[C]=O)[c][c][c]c4c2[c]1;248.1067:[c]1[c][c]c2[c]c3c4c([C][C][N]3)[c][c]c(c4c2[c]1)O[C];274.0874:[c]1[c][c]c2[c]c3c4c([C][C]N3[C]=O)[c][c]c(c4c2[c]1)O[C];275.0901:[c]1[c][c]c2[c]c3c4c([C][C]N3[C]=O)[c][c]c(c4c2[c]1)O[C] 291.08954327600003 CNP0297754 C18H13NO3 91.054:[C7H5+H]+H+;111.0445:[C6H7O2]+;121.0292:[C7H5O2]+;146.0607:[C9H8NO]+;155.0694:[C7H8NO3]+H+;158.0599:[C10H6NO+H]+H+;170.0629:[C11H7NO]+H+;190.0747:[C15H8+H]+H+;191.0761:[C15H8+2H]+H+;202.077:[C16H10]+;203.0848:[C16H10]+H+;204.0796:[C15H11N-H]+;216.0801:[C16H10N]+;217.0885:[C16H10N]+H+;218.0964:[C16H10N+H]+H+;219.0801:[C16H10O]+H+;219.101:[C16H10N+2H]+H+;227.073:[C17H11N-2H]+;246.0914:[C17H11NO]+H+;247.0949:[C17H11NO+H]+H+;248.1067:[C17H12NO+H]+H+;274.0874:[C18H13NO2-H]+;275.0901:[C18H13NO2]+ UHFFFAOYSA BJAKWCXIVLYYNF 635.9230129585951 91.054_52.4;111.0445_54.9;121.0292_262.2;146.0607_72.4;155.0694_53.7;158.0599_586.9;170.0629_57.4;190.0747_53.7;191.0761_69.9;202.077_76.2;203.0848_69.9;204.0796_149.9;216.0801_212.3;217.0885_999.0;218.0964_312.2;219.0801_98.7;219.101_62.4;227.073_64.9;246.0914_674.3;247.0949_107.4;248.1067_124.9;274.0874_224.8;275.0901_68.7 23 28 420 420_CNP0297754 0.41243323325140296 0.654484277568738 InChI=1S/C18H13NO3/c1-10-6-7-11-13(9-16(20)21-15(11)8-10)18-17(19)12-4-2-3-5-14(12)22-18/h2-9H,19H2,1H3 708.0;2120.0;1144.0;2546.0;2282.0;2382.0;1060.0;696.0;2298.0;1451.0;2298.0;2658.0;2558.0;2458.0;1320.0;2458.0;2548.0;808.0;708.0;708.0;820.0;720.0 2 91.054:[c]1[c]c([C])[c][c][c]1;111.0445:[c]([C])[c]c([c])oc=O;121.0292:[c]1[c][c][c]c([c]1)oc=O;130.0652:[c]1[c][c]c([c][c]1)c([c]-[c])[N];143.0728:[c]1[c][c]c([c][c]1)c([c]-[c][c])[N];144.0811:[c]1[c][c]c([c][c]1)c([c]-[c][c])[N];146.0607:[c]1[c][c]c2c([c]1)oc(-[c])c2[N];158.0599:[c]1[c][c]c2c([c]1)oc(-[c][c])c2[N];158.0808:[c]1[c]c([C])[c]c2c1c([c][c]o2)-[c];170.0629:[c]1[c][c]c2c([c]1)oc(-[c][c][c])c2[N];202.077:[c]1[c]c([C])[c]c2c1c([c][c]o2)-c([c][N])o;216.0801:[c]1[c][c]c([c][c]1)c([c]-[c]c2[c][c]c([C])[c][c]2)[N];217.0885:[c]1[c][c]c([c][c]1)c([c]-[c]c2[c][c]c([C])[c][c]2)[N];218.0964:[c]1[c][c]c([c][c]1)c([c]-[c]c2[c][c]c([C])[c][c]2)[N];219.0801:[c]1[c][c]c2c([c]1)oc(-[c]c3[c][c][c][c][c]3)c2[N];219.101:[c]1[c][c]c([c][c]1)c([c]-[c]c2[c][c]c([C])[c][c]2)[N];227.073:[c]([c])[c]o[c]-c1[c]c(=O)oc2[c]c([C])[c][c]c12;246.0914:[c]1[c][c]c2c([c]1)oc(-c([c])c3[c][c]c([C])[c][c]3)c2[N];247.0949:[c]1[c][c]c2c([c]1)oc(-c([c])c3[c][c]c([C])[c][c]3)c2[N];248.1067:[c]1[c][c]c2c([c]1)oc(-c([c])c3[c][c]c([C])[c][c]3)c2[N];274.0874:[c]1[c][c]c2c([c]1)oc(-c([c]c=O)c3[c][c]c([C])[c][c]3)c2[N];275.0901:[c]1[c][c]c2c([c]1)oc(-c([c]c=O)c3[c][c]c([C])[c][c]3)c2[N] 291.08954327600003 CNP0289274 C18H13NO3 91.054:[C7H6]+H+;111.0445:[C6H4O2+2H]+H+;121.0292:[C7H3O2+H]+H+;130.0652:[C9H6N+H]+H+;143.0728:[C10H7N+H]+H+;144.0811:[C10H7N+2H]+H+;146.0607:[C9H6NO+H]+H+;158.0599:[C10H7NO]+H+;158.0808:[C11H7O+2H]+H+;170.0629:[C11H7NO]+H+;202.077:[C12H9NO2+2H]+H+;216.0801:[C16H12N-2H]+;217.0885:[C16H12N-H]+;218.0964:[C16H12N]+;219.0801:[C15H9NO]+;219.101:[C16H12N]+H+;227.073:[C14H9O3+H]+H+;246.0914:[C17H13NO-H]+;247.0949:[C17H13NO]+;248.1067:[C17H13NO]+H+;274.0874:[C18H13NO2-H]+;275.0901:[C18H13NO2]+ UHFFFAOYSA HHEQEBXIOFOBRR 578.1282689441584 91.054_52.4;111.0445_54.9;121.0292_262.2;130.0652_674.3;143.0728_237.3;144.0811_106.1;146.0607_72.4;158.0599_586.9;158.0808_53.7;170.0629_57.4;202.077_76.2;216.0801_212.3;217.0885_999.0;218.0964_312.2;219.0801_98.7;219.101_62.4;227.073_64.9;246.0914_674.3;247.0949_107.4;248.1067_124.9;274.0874_224.8;275.0901_68.7 22 28 420 420_CNP0289274 0.3972325029944205 0.5953396207917045 InChI=1S/C15H17NO3S/c1-3-4-10-5-12(15(19)7-13(10)17)14(18)6-11-8-20-9(2)16-11/h5,7-8,17,19H,3-4,6H2,1-2H3 1684.0;896.0;796.0;2510.0;1534.0;1573.0;1585.0;1685.0;1325.0;1286.0;1186.0;1225.0;1186.0;1684.0;1784.0;2067.0;360.0;460.0 2 91.054:[C]([C])[C]c([c])[c][c];111.0445:[c]1[c][c]c([c]c1[O])[O];121.0292:c1([C])[c][c]c([c]c1[O])[O];146.0607:[C]([C])[C][c][c][c]C([C][c][c])=O;190.0747:c1([C])[c]c(C([C][c][c])=O)c([c]c1[O])[O];191.0761:[C]([C])c1[c]c(C([C][c])=O)c([c]c1[O])[O];202.077:[C]([C])[C]c1[c]c(C([C][c][n])=O)c([c][c]1)[O];203.0848:[C]([C])[C]c1[c]c(C([C][c][n])=O)c([c][c]1)[O];204.0796:[C]([C])[C]c1[c]c(C([C][c])=O)c([c]c1[O])[O];217.0885:[C]([C])[C]c1[c]c(C([C][c][c])=O)c([c]c1[O])[O];218.0964:[C]([C])[C]c1[c]c(C([C][c][c])=O)c([c]c1[O])[O];219.0801:[C]([C])[C]c1[c]c(C([C][c][n])=O)c([c]c1[O])[O];219.101:[C]([C])[C]c1[c]c(C([C][c][c])=O)c([c]c1[O])[O];246.0914:[C]([C])[C][c][c]c(C([C]c1[c]sc([C])n1)=O)[c][c];247.0949:[C]([C])[C][c][c]c(C([C]c1[c]sc([C])n1)=O)[c][c];248.1067:[C]([C])[C][c][c]c([C][C]c1[c]sc([C])n1)c([c])[O];274.0874:[C]([C])[C]c1[c]c(C([C]c2[c]sc([C])n2)=O)c([c][c]1)[O];275.0901:[C]([C])[C]c1[c]c(C([C]c2[c]sc([C])n2)=O)c([c][c]1)[O] 291.092914404 CNP0363869 C15H17NO3S 91.054:[C7H8-H]+;111.0445:[C6H4O2+2H]+H+;121.0292:[C7H6O2-H]+;146.0607:[C10H11O-H]+;190.0747:[C11H9O3]+H+;191.0761:[C11H10O3]+H+;202.077:[C12H11NO2]+H+;203.0848:[C12H11NO2+H]+H+;204.0796:[C12H13O3-H]+;217.0885:[C13H14O3-H]+;218.0964:[C13H14O3]+;219.0801:[C12H13NO3]+;219.101:[C13H14O3]+H+;246.0914:[C14H14NOS+H]+H+;247.0949:[C14H14NOS+2H]+H+;248.1067:[C14H16NOS+H]+H+;274.0874:[C15H15NO2S]+H+;275.0901:[C15H15NO2S+H]+H+ UHFFFAOYSA PREFFUZAOYFVJM 525.8837778055436 91.054_52.4;111.0445_54.9;121.0292_262.2;146.0607_72.4;190.0747_53.7;191.0761_69.9;202.077_76.2;203.0848_69.9;204.0796_149.9;217.0885_999.0;218.0964_312.2;219.0801_98.7;219.101_62.4;246.0914_674.3;247.0949_107.4;248.1067_124.9;274.0874_224.8;275.0901_68.7 18 28 420 420_CNP0363869 0.371081908076799 0.5940442431685549 InChI=1S/C15H16O6/c1-4-19-15(18)13-8(2)21-12-6-5-10(7-11(12)13)20-9(3)14(16)17/h5-7,9H,4H2,1-3H3,(H,16,17)/p-1 1455.0;1584.0;1455.0;2648.0;1324.0;2548.0;808.0;908.0;360.0;448.0;348.0;348.0;460.0;360.0 2 111.0445:[C]([C])OC([c][c][C])=O;121.0292:c1([C])c([c]c([c])o1)[C]=O;130.0652:[C]([C])OC([c]c([C])o)=O;143.0728:[C]([C])OC([c]c([C])o[c])=O;154.0651:[C]([C])OC(c1c([C])o[c][c]1)=O;155.0694:[C]([C])OC([c]c([C])o[c][c])=O;190.0747:[c]1[c][c][c]c2c1oc([C])c2C(=O)O[C];191.0761:[c]1[c][c][c]c2c1oc([C])c2C(=O)O[C];204.0796:[C]([C])OC(c1c([C])oc2[c][c][c][c]c21)=O;246.0914:[C]([C])OC(c1c([C])oc2[c][c]c([c]c21)O[C][C])=O;247.0949:[C]([C])OC(c1c([C])oc2[c][c]c([c]c21)O[C][C])=O;248.1067:[C]([C])OC(c1c([C])oc2[c][c]c([c]c21)O[C][C])=O;274.0874:[C]([C])OC(c1c([C])oc2[c][c]c([c]c21)O[C]([C])[C]=O)=O;275.0901:[C]([C])OC(c1c([C])oc2[c][c]c([c]c21)O[C]([C])[C]=O)=O 291.08741177991004 CNP0293817 C15H15O6- 111.0445:[C6H8O2-H]+;121.0292:[C7H4O2]+H+;130.0652:[C6H8O3+H]+H+;143.0728:[C7H8O3+2H]+H+;154.0651:[C8H8O3+H]+H+;155.0694:[C8H9O3+H]+H+;190.0747:[C11H8O3+H]+H+;191.0761:[C11H8O3+2H]+H+;204.0796:[C12H11O3]+H+;246.0914:[C14H15O4-H]+;247.0949:[C14H15O4]+;248.1067:[C14H15O4]+H+;274.0874:[C15H15O5-H]+;275.0901:[C15H15O5]+ UHFFFAOYSA NIOSIBPWCOGLJI 524.7395266010952 111.0445_54.9;121.0292_262.2;130.0652_674.3;143.0728_237.3;154.0651_249.8;155.0694_53.7;190.0747_53.7;191.0761_69.9;204.0796_149.9;246.0914_674.3;247.0949_107.4;248.1067_124.9;274.0874_224.8;275.0901_68.7 14 28 420 420_CNP0293817 0.3718242525615923 0.5920934638319084 InChI=1S/C18H13NO3/c1-19-10-11(13-4-2-3-5-15(13)19)8-17-18(21)14-7-6-12(20)9-16(14)22-17/h2-10,20H,1H3 1773.0;708.0;348.0;612.0;612.0;1932.0;808.0;708.0;1113.0;808.0;2145.0;2044.0;2649.0;1056.0;1156.0;1256.0;360.0;460.0 2 91.054:[c]1[c][c]c([c])[c][c]1;121.0292:[c]1[c]c([c][c]c1[C]=O)[O];130.0652:[c]1[c][c]c2[c][c]n([C])c2[c]1;143.0728:[c]1[c][c]c2c([C])[c]n([C])c2[c]1;144.0811:[c]1[c][c]c2c([C])[c]n([C])c2[c]1;146.0607:[c]([c])c1[c]c([C]=[C][O])[c]n1[C];154.0651:[c]1[c][c]c2c([C]=[C])[c]n([C])c2[c]1;155.0694:[c]1[c][c]c2c([C]=[C])[c]n([C])c2[c]1;158.0599:[c]1[c][c]c2c([C]=[C][O])[c]nc2[c]1;170.0629:[c]1[c][c]c2c([C]=[C][O])[c]n([C])c2[c]1;202.077:[c]1[c]c([c][c]c1C([C]=[C][c][c]n[C])=O)[O];219.0801:[c]1[c][c]c2c([C]=[C]C(c([c])[c])=O)[c]n([C])c2[c]1;227.073:[c]([c])[c]c([C]=C1C(c2[c][c]c([c]c2O1)[O])=O)[c];246.0914:[c]1[c][c]c2c([C]=[C]Oc3[c][c][c][c][c]3)[c]n([C])c2[c]1;247.0949:[c]1[c][c]c2c([C]=[C]Oc3[c][c][c][c][c]3)[c]n([C])c2[c]1;248.1067:[c]1[c][c]c2c([C]=[C]Oc3[c][c][c][c][c]3)[c]n([C])c2[c]1;274.0874:[c]1[c][c]c2c([C]=C3C(c4[c][c][c][c]c4O3)=O)[c]n([C])c2[c]1;275.0901:[c]1[c][c]c2c([C]=C3C(c4[c][c][c][c]c4O3)=O)[c]n([C])c2[c]1 291.08954327600003 CNP0254475 C18H13NO3 91.054:[C7H4+2H]+H+;121.0292:[C7H4O2]+H+;130.0652:[C9H8N]+;143.0728:[C10H9N]+;144.0811:[C10H9N]+H+;146.0607:[C9H7NO]+H+;154.0651:[C11H9N-H]+;155.0694:[C11H9N]+;158.0599:[C10H6NO+H]+H+;170.0629:[C11H9NO-H]+;202.077:[C12H9NO2+2H]+H+;219.0801:[C15H10NO-H]+;227.073:[C14H8O3+2H]+H+;246.0914:[C17H11NO]+H+;247.0949:[C17H11NO+H]+H+;248.1067:[C17H11NO+2H]+H+;274.0874:[C18H11NO2]+H+;275.0901:[C18H11NO2+H]+H+ UHFFFAOYSA FIBUPWAMVDZIAE 523.0163367252788 91.054_52.4;121.0292_262.2;130.0652_674.3;143.0728_237.3;144.0811_106.1;146.0607_72.4;154.0651_249.8;155.0694_53.7;158.0599_586.9;170.0629_57.4;202.077_76.2;219.0801_98.7;227.073_64.9;246.0914_674.3;247.0949_107.4;248.1067_124.9;274.0874_224.8;275.0901_68.7 18 28 420 420_CNP0254475 0.39922902948692573 0.5239370268239216 InChI=1S/C18H13NO3/c1-12-15-8-7-14(21-10-9-19)11-16(15)22-18(20)17(12)13-5-3-2-4-6-13/h2-8,11H,10H2,1H3 1060.0;2132.0;1056.0;808.0;972.0;2032.0;1056.0;796.0;896.0;1772.0;1080.0;1520.0;808.0;708.0;708.0;820.0;720.0 2 91.054:[c]1[c][c][c]c([c]1)-[c];111.0445:[c]([C])c(-[c][c])c(=O)o;121.0292:[c]1[c]c([c]c([c]1)o)O[C];146.0607:[c]1[c][c][c]c([c]1)-c([c][C])c=O;158.0599:[c]1[c]c([c][c]c1[c][C])O[C]C#N;158.0808:[c]1[c][c][c]c([c]1)-[c]c([C])[c][c]o;170.0629:[c]1[c]c([c][c]c1c([C])[c])O[C]C#N;190.0747:[c]1[c]c([c]c2c1c([C])[c]c(=O)o2)O[C];191.0761:[c]1[c]c([c]c2c1c([C])[c]c(=O)o2)O[C];216.0801:[c]1[c]c([c]c2c1c([C])c(-[c][c])c(=O)o2)O[C];219.0801:[c]1[c][c][c]c([c]1)-c(c([C])c2[c][c][c][c][c]2)c=O;227.073:[c]1[c][c][c]c([c]1)-[c]c(=O)oc2[c]c([c][c][c]2)[O];246.0914:[c]1[c][c][c]c([c]1)-[c]c([C])c2[c][c]c([c][c]2)O[C]C#N;247.0949:[c]1[c][c][c]c([c]1)-[c]c([C])c2[c][c]c([c][c]2)O[C]C#N;248.1067:[c]1[c][c][c]c([c]1)-[c]c([C])c2[c][c]c([c][c]2)O[C]C#N;274.0874:[c]1[c][c][c]c([c]1)-c(c([C])c2[c][c]c([c][c]2)O[C]C#N)c=O;275.0901:[c]1[c][c][c]c([c]1)-c(c([C])c2[c][c]c([c][c]2)O[C]C#N)c=O 291.08954327600003 CNP0083801 C18H13NO3 91.054:[C7H5+H]+H+;111.0445:[C6H4O2+2H]+H+;121.0292:[C7H5O2]+;146.0607:[C10H8O+H]+H+;158.0599:[C10H8NO]+;158.0808:[C11H8O+H]+H+;170.0629:[C11H8NO]+;190.0747:[C11H8O3+H]+H+;191.0761:[C11H8O3+2H]+H+;216.0801:[C13H9O3+2H]+H+;219.0801:[C16H11O]+;227.073:[C14H8O3+2H]+H+;246.0914:[C17H13NO-H]+;247.0949:[C17H13NO]+;248.1067:[C17H13NO]+H+;274.0874:[C18H13NO2-H]+;275.0901:[C18H13NO2]+ UHFFFAOYSA FINLDXCYRXKLCE 462.8114329631856 91.054_52.4;111.0445_54.9;121.0292_262.2;146.0607_72.4;158.0599_586.9;158.0808_53.7;170.0629_57.4;190.0747_53.7;191.0761_69.9;216.0801_212.3;219.0801_98.7;227.073_64.9;246.0914_674.3;247.0949_107.4;248.1067_124.9;274.0874_224.8;275.0901_68.7 17 28 420 420_CNP0083801 0.36066118946627695 0.4816258263108233 InChI=1S/C18H13NO3/c1-21-14-8-10-6-7-19-17-13-9-11(20)4-3-5-12(13)16(15(10)17)18(14)22-2/h3-9H,1-2H3 1639.0;2184.0;2020.0;2120.0;1256.0;2020.0;1920.0;1920.0;2020.0;2184.0;2020.0;2284.0;1320.0;1920.0;1303.0;843.0;743.0 2 91.054:[c]1[c][c][c][c][c][c]1;111.0445:c([c])(c([c])O[C])O[C];146.0607:[c]1[c]c([c][c]O[C])c([c])[c]n1;154.0651:[c]1[c]c([c])c2[c]-c([c])c([c])-c2n1;158.0599:[c]1[c]c2[c][c]c([c]c2[c]n1)O[C];170.0629:[c]([c])c([c][c]-c1[c]c([c][c]n1)[c])=O;190.0747:[c]([c][c][c]-[c]c(c([c])O[C])O[C])c=O;191.0761:[c]([c][c][c]-[c]c(c([c])O[C])O[C])c=O;202.077:[c]1[c]c([c]c([c]O[C])O[C])[c]c(-[c][c])n1;204.0796:[c]([c][c][c]-[c]c(c([c])O[C])O[C])c([c])=O;216.0801:[c]([c][c][c]-c1[c][c][c]c(c1O[C])O[C])c=O;217.0885:[c]([c])c([c][c]c([c])=O)-[c]c(c([c])O[C])O[C];219.0801:[c]([c])c-1c([c])-c2c3c([c][c]n2)[c][c]c(c13)O[C];227.073:[c]([c][c][c]-c1[c]c([c])[c]c(c1O[C])O[C])c=O;246.0914:[c]1[c][c]c-2c([c][c]1)-c3c4c([c][c]n3)[c][c]c(c24)O[C];274.0874:[c]1[c][c]c-2c([c][c]1)-c3c4c([c][c]n3)[c]c(c(c24)O[C])O[C];275.0901:[c]1[c][c]c-2c([c][c]1)-c3c4c([c][c]n3)[c]c(c(c24)O[C])O[C] 291.08954327600003 CNP0424584 C18H13NO3 91.054:[C7H4+2H]+H+;111.0445:[C6H7O2]+;146.0607:[C9H6NO+H]+H+;154.0651:[C11H5N+2H]+H+;158.0599:[C10H5NO+2H]+H+;170.0629:[C11H6NO+H]+H+;190.0747:[C11H10O3]+;191.0761:[C11H10O3]+H+;202.077:[C12H10NO2+H]+H+;204.0796:[C12H11O3]+H+;216.0801:[C13H10O3+H]+H+;217.0885:[C13H11O3+H]+H+;219.0801:[C15H8NO]+H+;227.073:[C14H11O3]+;246.0914:[C17H9NO+2H]+H+;274.0874:[C18H13NO2-H]+;275.0901:[C18H13NO2]+ UHFFFAOYSA HQRVHKHGRIIAQF 425.4365074715376 91.054_52.4;111.0445_54.9;146.0607_72.4;154.0651_249.8;158.0599_586.9;170.0629_57.4;190.0747_53.7;191.0761_69.9;202.077_76.2;204.0796_149.9;216.0801_212.3;217.0885_999.0;219.0801_98.7;227.073_64.9;246.0914_674.3;274.0874_224.8;275.0901_68.7 17 28 420 420_CNP0424584 0.3833682980233746 0.4722856004207234 InChI=1S/C18H13NO3/c1-9-4-3-5-12-11(9)6-7-13-15(12)16-18(22-8-19-16)14(10(2)20)17(13)21/h3-8,21H,1-2H3 1224.0;2548.0;2448.0;2549.0;2549.0;2448.0;2449.0;2449.0;2448.0;2448.0;1224.0;2650.0;2710.0;1572.0;2650.0;1816.0;1916.0;2067.0;360.0;460.0 2 91.054:[c]1[c][c][c][c]c1[C];111.0445:C([C])([c]c([c][c])[O])=O;121.0292:C([C])([c]c(c([c])[c])[O])=O;130.0652:[c]1[c][c]c([c]c1[C])[c][c][n];143.0728:[c]1[c][c]c(c([c])c1[C])[c][c][n];146.0607:[c]([c][c])c([C])[c][c][c][c][c][O];154.0651:[c]1[c][c]c(c([c][c])c1[C])[c][c][n];155.0694:[c]1[c][c]c(c([c][c])c1[C])[c][c][n];158.0599:[c]([c][c][c][c]c1[c]o[c]n1)[c][C];158.0808:[c]([c])[c]c([c][c][c][c][O])c([C])[c];170.0629:[c]1[c][c]c2c([c][c]c([c]2)[c][O])c1[C];190.0747:[c]([c])c1[c][c]c(c(C([C])=O)c1[O])o[c];191.0761:[c]1[c][c]c2c([c][c][c]c2c([c])n[c])c1[C];219.0801:[c]1[c][c]c2c([c][c][c]c2c3c([c])o[c]n3)c1[C];227.073:[c]1[c][c]c([c])c2c1c(c(C([C])=O)c([c]2)o[c])[O];246.0914:[c]1[c][c]c2c([c][c]c3c2c([c]c(C([C])=O)[c]3)[n])c1[C];247.0949:[c]1[c][c]c2c([c][c]c3c2c([c]c(C([C])=O)[c]3)[n])c1[C];248.1067:[c]1[c][c]c2c([c][c][c]c2c3c([c][C][C])o[c]n3)c1[C];274.0874:[c]1[c][c]c2c([c][c]c3c2c4c(c(C([C])=O)[c]3)o[c]n4)c1[C];275.0901:[c]1[c][c]c2c([c][c]c3c2c4c(c(C([C])=O)[c]3)o[c]n4)c1[C] 291.08954327600003 CNP0398971 C18H13NO3 91.054:[C7H6]+H+;111.0445:[C6H5O2+H]+H+;121.0292:[C7H5O2]+;130.0652:[C9H6N+H]+H+;143.0728:[C10H7N+H]+H+;146.0607:[C10H9O]+H+;154.0651:[C11H8N]+;155.0694:[C11H8N]+H+;158.0599:[C10H7NO]+H+;158.0808:[C11H9O]+H+;170.0629:[C12H9O]+H+;190.0747:[C11H7O3+2H]+H+;191.0761:[C14H9N]+;219.0801:[C15H9NO]+;227.073:[C14H8O3+2H]+H+;246.0914:[C17H10NO+H]+H+;247.0949:[C17H10NO+2H]+H+;248.1067:[C17H12NO+H]+H+;274.0874:[C18H11NO2]+H+;275.0901:[C18H11NO2+H]+H+ UHFFFAOYSA WZKFZTZFHCBUPQ 417.18596760303205 91.054_52.4;111.0445_54.9;121.0292_262.2;130.0652_674.3;143.0728_237.3;146.0607_72.4;154.0651_249.8;155.0694_53.7;158.0599_586.9;158.0808_53.7;170.0629_57.4;190.0747_53.7;191.0761_69.9;219.0801_98.7;227.073_64.9;246.0914_674.3;247.0949_107.4;248.1067_124.9;274.0874_224.8;275.0901_68.7 20 28 420 420_CNP0398971 0.3470752170779227 0.4678150854591899 InChI=1S/C18H13NO3/c1-21-11-3-4-13-14(8-11)18(20)15-9-12(22-2)7-10-5-6-19-17(13)16(10)15/h3-9H,1-2H3 2120.0;1156.0;2020.0;696.0;1439.0;2448.0;2448.0;2284.0;2184.0;2284.0;1784.0;2184.0;1303.0;843.0;743.0 2 111.0445:[c]([c]c([c])[C]=O)O[C];121.0292:[c]1[c]c([c]c([c]1)[C]=O)[O];146.0607:[c]1[c]c([c][c]c1[c]n[c])O[C];158.0599:[c]1[c]c2[c]c([c][c]c2[c]n1)O[C];170.0629:[c]1[c]c2[c]c([c]c(c2[c]n1)[C])O[C];190.0747:c([c])([c][c]C([c][c]c([c])O[C])=O)O[C];191.0761:c([c])([c][c]C([c][c]c([c])O[C])=O)O[C];204.0796:c([c])([c]c([c][c])C([c][c][c]O[C])=O)O[C];216.0801:c([c])([c]c([c][c])C([c][c]c([c])O[C])=O)O[C];217.0885:c([c])([c]c([c][c])C([c][c]c([c])O[C])=O)O[C];219.0801:[c]([c])c-1c([c])C(c2[c][c][c]c3[c][c]nc1c32)=O;227.073:[c]1[c]c([c]c([c]1)C([c][c]c([c][c])O[C])=O)O[C];246.0914:[c]1[c][c][c]c2c1-c3c4c([c][c]n3)[c]c([c]c4[C]2)O[C];274.0874:[c]1[c]c([c]c2c1-c3c4c([c][c]n3)[c]c([c]c4[C]2)O[C])O[C];275.0901:[c]1[c]c([c]c2c1-c3c4c([c][c]n3)[c]c([c]c4[C]2)O[C])O[C] 291.08954327600003 CNP0143162 C18H13NO3 111.0445:[C6H4O2+2H]+H+;121.0292:[C7H3O2+H]+H+;146.0607:[C9H6NO+H]+H+;158.0599:[C10H7NO]+H+;170.0629:[C11H7NO]+H+;190.0747:[C11H10O3]+;191.0761:[C11H10O3]+H+;204.0796:[C12H10O3+H]+H+;216.0801:[C13H11O3]+H+;217.0885:[C13H11O3+H]+H+;219.0801:[C15H6NO+2H]+H+;227.073:[C14H11O3]+;246.0914:[C17H9NO+2H]+H+;274.0874:[C18H13NO2-H]+;275.0901:[C18H13NO2]+ UHFFFAOYSA OLIWOPDNTUVPQD 413.2370093704504 111.0445_54.9;121.0292_262.2;146.0607_72.4;158.0599_586.9;170.0629_57.4;190.0747_53.7;191.0761_69.9;204.0796_149.9;216.0801_212.3;217.0885_999.0;219.0801_98.7;227.073_64.9;246.0914_674.3;274.0874_224.8;275.0901_68.7 15 28 420 420_CNP0143162 0.5276953356637333 0.4650932770109915 InChI=1S/C18H13NO3/c20-10-9-19-16-12-6-2-3-7-13(12)17(21)15(16)11-5-1-4-8-14(11)18(19)22/h1-8,20H,9-10H2 1596.0;1013.0;1101.0;1013.0;1496.0;1596.0;1639.0;958.0;1013.0;1113.0;1213.0;360.0;460.0 2 91.054:[c]1[c][c][c]c([c]1)[c];146.0607:[c]1[c][c][c]c([c]1)c(n[C][C])=O;158.0599:[c]1[c][c]c-2c([c]1)C([c]c2n[C])=O;170.0629:[c]1[c][c]c-2c([c]1)C([c]c2n[C][C])=O;190.0747:[c]1[c][c]c-2c([c]1)[C]c(c3[c][c][c][c][c]3)[c]2;191.0761:[c]1[c][c]c-2c([c]1)[C]c(c3[c][c][c][c][c]3)[c]2;202.077:[c]1[c][c]c-2c([c]1)[C][c]c2n([C][C][O])c=O;219.0801:[c]1[c][c]c-2c([c]1)C(c(c3[c][c][c][c][c]3)c2[n])=O;246.0914:[c]1[c][c]c-2c([c]1)C(c(c3[c][c][c][c][c]3)c2n[C][C])=O;247.0949:[c]1[c][c]c-2c([c]1)C(c(c3[c][c][c][c][c]3)c2n[C][C])=O;248.1067:[c]1[c][c]c-2c([c]1)C(c(c3[c][c][c][c][c]3)c2n[C][C])=O;274.0874:[c]1[c][c]c-2c([c]1)C(c3c4[c][c][c][c]c4c(n([C][C])c23)=O)=O;275.0901:[c]1[c][c]c-2c([c]1)C(c3c4[c][c][c][c]c4c(n([C][C])c23)=O)=O 291.08954327600003 CNP0413927 C18H13NO3 91.054:[C7H4+2H]+H+;146.0607:[C9H7NO]+H+;158.0599:[C10H6NO+H]+H+;170.0629:[C11H7NO]+H+;190.0747:[C15H8+H]+H+;191.0761:[C15H8+2H]+H+;202.077:[C12H9NO2+2H]+H+;219.0801:[C15H8NO]+H+;246.0914:[C17H11NO]+H+;247.0949:[C17H11NO+H]+H+;248.1067:[C17H11NO+2H]+H+;274.0874:[C18H11NO2]+H+;275.0901:[C18H11NO2+H]+H+ UHFFFAOYSA UHXGJXGJNJTBRV 410.8327432016741 91.054_52.4;146.0607_72.4;158.0599_586.9;170.0629_57.4;190.0747_53.7;191.0761_69.9;202.077_76.2;219.0801_98.7;246.0914_674.3;247.0949_107.4;248.1067_124.9;274.0874_224.8;275.0901_68.7 13 28 420 420_CNP0413927 0.39084286326999496 0.4599093820404732 InChI=1S/C18H13NO3/c1-21-13-9-10-7-8-19-16-14(10)15(18(13)22-2)11-5-3-4-6-12(11)17(16)20/h3-9H,1-2H3 1639.0;2184.0;2020.0;1256.0;2284.0;1967.0;2067.0;1639.0;2122.0;2184.0;2284.0;1784.0;2184.0;1303.0;843.0;743.0 2 91.054:[c]1[c][c][c]c([c]1)[C];111.0445:c([c])(c([c])O[C])O[C];146.0607:[c]1[c]c([c][c]O[C])c([c])[c]n1;158.0599:[c]1[c]c2[c][c]c([c]c2[c]n1)O[C];170.0629:[c]1[c][c][c]c([c]1)C(c([c])n[c][c])=O;190.0747:[c]1[c][c]c-2c([c]1)[C]c3c(c([c][c]n3)[c])[c]2;191.0761:[c]1[c][c]c-2c([c]1)[C]c3c(c([c][c]n3)[c])[c]2;202.077:[c]1[c]c2[c]c(c([c]c2c([C])n1)O[C])O[C];204.0796:[c][c]c1[c]c(c([c]c1[c][C]=O)O[C])O[C];216.0801:[c]([c])c(c([c][c])[C]=O)-[c]c(c([c])O[C])O[C];217.0885:[c]([c])c(c([c][c])[C]=O)-[c]c(c([c])O[C])O[C];219.0801:[c]1[c][c]c-2c([c]1)C(c3c(c([c][c]n3)[c])c2[c])=O;227.073:[c]1[c][c]c(c([c]1)[C]=O)-[c]c(c([c][c])O[C])O[C];246.0914:[c]1[c][c]c-2c([c]1)[C]c3c4c([c][c]n3)[c][c]c(c24)O[C];274.0874:[c]1[c][c]c-2c([c]1)[C]c3c4c([c][c]n3)[c]c(c(c24)O[C])O[C];275.0901:[c]1[c][c]c-2c([c]1)[C]c3c4c([c][c]n3)[c]c(c(c24)O[C])O[C] 291.08954327600003 CNP0141603 C18H13NO3 91.054:[C7H4+2H]+H+;111.0445:[C6H7O2]+;146.0607:[C9H6NO+H]+H+;158.0599:[C10H5NO+2H]+H+;170.0629:[C11H6NO+H]+H+;190.0747:[C14H7N]+H+;191.0761:[C14H7N+H]+H+;202.077:[C12H9NO2+2H]+H+;204.0796:[C12H9O3+2H]+H+;216.0801:[C13H11O3]+H+;217.0885:[C13H11O3+H]+H+;219.0801:[C15H6NO+2H]+H+;227.073:[C14H11O3]+;246.0914:[C17H9NO+2H]+H+;274.0874:[C18H13NO2-H]+;275.0901:[C18H13NO2]+ UHFFFAOYSA DPBMWJXWUINLQT 406.253632093265 91.054_52.4;111.0445_54.9;146.0607_72.4;158.0599_586.9;170.0629_57.4;190.0747_53.7;191.0761_69.9;202.077_76.2;204.0796_149.9;216.0801_212.3;217.0885_999.0;219.0801_98.7;227.073_64.9;246.0914_674.3;274.0874_224.8;275.0901_68.7 16 28 420 420_CNP0141603 1.0 0.4330607032074496 InChI=1S/C18H13NO3/c20-15(11-10-12-6-2-1-3-7-12)16-17(21)13-8-4-5-9-14(13)19-18(16)22/h1-11,20H,(H,19,22) 612.0;2385.0;1920.0;796.0;1539.0;1013.0;1730.0;2385.0;1596.0;2242.0;1056.0;1156.0;1256.0;360.0;460.0 2 91.054:[c]1[c][c][c]c([c]1)[C];111.0445:[C](=[C][c])C(=[C][C][O])[O];121.0292:[C](=[C][c][c])C(=[C][C]=O)[O];146.0607:[c]1[c][c][c]c([c]1)[C]=[C]C(=[C])[O];158.0808:[c]1[c][c][c]c([c]1)[C]=[C]C(=[C][C])[O];170.0629:[c]1[c][c][c]c([c]1)[C]=[C][C]=[C]C(=[N])[O];190.0747:[c]1[c][c]c([c][c]1)C(C(=C([C])[O])[C][O])=O;191.0761:[c]([c])c([c][c])[C]=[C]C(=C([C]=O)[C][O])[O];202.077:[c]1[c][c][c]c([c]1)[C]=[C]C(=C([C])C(=[N])[O])[O];227.073:[c]1[c][c]c([c][c]1)C(C(=C([C]=[C][c][c])[O])[C][O])=O;246.0914:[c]1[c][c][c]c([c]1)[C]=[C][C]=[C]C(=Nc2[c][c][c][c][c]2)[O];247.0949:[c]1[c][c][c]c([c]1)[C]=[C][C]=[C]C(=Nc2[c][c][c][c][c]2)[O];248.1067:[c]1[c][c][c]c([c]1)[C]=[C][C]=[C]C(=Nc2[c][c][c][c][c]2)[O];274.0874:[c]1[c][c][c]c([c]1)[C]=[C][C]=C2C(c3[c][c][c][c]c3N=C2[O])=O;275.0901:[c]1[c][c][c]c([c]1)[C]=[C][C]=C2C(c3[c][c][c][c]c3N=C2[O])=O 291.08954327600003 CNP0390817 C18H13NO3 91.054:[C7H6]+H+;111.0445:[C6H4O2+2H]+H+;121.0292:[C7H4O2]+H+;146.0607:[C10H8O+H]+H+;158.0808:[C11H8O+H]+H+;170.0629:[C11H7NO]+H+;190.0747:[C11H7O3+2H]+H+;191.0761:[C11H8O3+2H]+H+;202.077:[C12H9NO2+2H]+H+;227.073:[C14H9O3+H]+H+;246.0914:[C17H11NO]+H+;247.0949:[C17H11NO+H]+H+;248.1067:[C17H11NO+2H]+H+;274.0874:[C18H11NO2]+H+;275.0901:[C18H11NO2+H]+H+ UHFFFAOYSA GWOSTQCLENATJE 382.53727900555714 91.054_52.4;111.0445_54.9;121.0292_262.2;146.0607_72.4;158.0808_53.7;170.0629_57.4;190.0747_53.7;191.0761_69.9;202.077_76.2;227.073_64.9;246.0914_674.3;247.0949_107.4;248.1067_124.9;274.0874_224.8;275.0901_68.7 15 28 420 420_CNP0390817 0.3278505905683198 0.4153954453616363 InChI=1S/C18H13NO3/c1-9-4-3-5-12-11(9)6-7-13-15(12)18-16(19-8-22-18)14(10(2)20)17(13)21/h3-8,21H,1-2H3 1224.0;2548.0;2448.0;2448.0;2448.0;2448.0;1224.0;2650.0;2710.0;1572.0;2650.0;1816.0;1916.0;2067.0;360.0;460.0 2 91.054:[c]1[c][c][c][c]c1[C];111.0445:C([C])([c]c([c][c])[O])=O;121.0292:C([C])([c]c(c([c])[c])[O])=O;146.0607:[c]([c][c])c([C])[c][c][c][c][c][O];158.0599:[c]([c][c][c][c]c1[c]n[c]o1)[c][C];158.0808:[c]([c])[c]c([c][c][c][c][O])c([C])[c];170.0629:[c]1[c][c]c2c([c][c]c([c]2)[c][O])c1[C];190.0747:[c]([c])c1[c]c([c]c(C([C])=O)c1[O])o[c];191.0761:[c]1[c][c]c2c([c][c][c]c2[c][c]n[c])c1[C];219.0801:[c]1[c][c]c2c([c][c][c]c2c3c([c])n[c]o3)c1[C];227.073:[c]1[c][c]c([c])c2c1c(c(C([C])=O)[c]c2o[c])[O];246.0914:[c]1[c][c]c2c([c][c]c3c2[c]c(c(C([C])=O)[c]3)[n])c1[C];247.0949:[c]1[c][c]c2c([c][c]c3c2[c]c(c(C([C])=O)[c]3)[n])c1[C];248.1067:[c]1[c][c]c2c([c][c][c]c2c3c([c][C][C])n[c]o3)c1[C];274.0874:[c]1[c][c]c2c([c][c]c3c2c4c(c(C([C])=O)[c]3)n[c]o4)c1[C];275.0901:[c]1[c][c]c2c([c][c]c3c2c4c(c(C([C])=O)[c]3)n[c]o4)c1[C] 291.08954327600003 CNP0112779 C18H13NO3 91.054:[C7H6]+H+;111.0445:[C6H5O2+H]+H+;121.0292:[C7H5O2]+;146.0607:[C10H9O]+H+;158.0599:[C10H7NO]+H+;158.0808:[C11H9O]+H+;170.0629:[C12H9O]+H+;190.0747:[C11H7O3+2H]+H+;191.0761:[C14H9N]+;219.0801:[C15H9NO]+;227.073:[C14H8O3+2H]+H+;246.0914:[C17H10NO+H]+H+;247.0949:[C17H10NO+2H]+H+;248.1067:[C17H12NO+H]+H+;274.0874:[C18H11NO2]+H+;275.0901:[C18H11NO2+H]+H+ UHFFFAOYSA IPVZZJBWPJNYGC 366.9329546713036 91.054_52.4;111.0445_54.9;121.0292_262.2;146.0607_72.4;158.0599_586.9;158.0808_53.7;170.0629_57.4;190.0747_53.7;191.0761_69.9;219.0801_98.7;227.073_64.9;246.0914_674.3;247.0949_107.4;248.1067_124.9;274.0874_224.8;275.0901_68.7 16 28 420 420_CNP0112779 0.3335610135002076 0.3548365349860536 InChI=1S/C18H13NO3/c1-12-6-8-13(9-7-12)17-18(21-11-10-19)16(20)14-4-2-3-5-15(14)22-17/h2-9H,11H2,1H3 348.0;708.0;1056.0;1156.0;1598.0;808.0;1056.0;1156.0;1651.0;1798.0;1772.0;1080.0;1572.0;820.0;720.0 2 91.054:[c]1[c]c([C])[c][c][c]1;121.0292:[c]1[c][c]c(c([c]1)o)c=O;146.0607:[c]1[c]c([C])[c][c]c1-[c][c]O[C];158.0599:[c]1[c][c][c][c]c1-[c][c]O[C]C#N;158.0808:[c]1[c]c([C])[c][c]c1-[c][c]O[C][C];170.0629:[c]1[c]c([C])[c][c]c1-[c][c]O[C]C#N;190.0747:[c]1[c]c([C])[c][c]c1-c(c(c=O)O[C])o;191.0761:[c]1[c]c([C])[c][c]c1-c(c(c=O)O[C])o;202.077:[c]1[c]c([C])[c][c]c1-c(c([c])O[C]C#N)o;204.0796:[c]1[c]c([C])[c][c]c1-c(c(c=O)O[C][C])o;216.0801:[c]1[c]c([C])[c][c]c1-c2c(c([c][c]o2)=O)O[C];219.0801:[c]1[c][c]c([c][c]1)c([c][c]-c2[c][c]c([C])[c][c]2)=O;227.073:[c]1[c]c([C])[c][c]c1-c2c(c(c([c])[c]o2)=O)O[C];274.0874:[c]1[c][c]c([c][c]1)c(c([c]-c2[c][c]c([C])[c][c]2)O[C]C#N)=O;275.0901:[c]1[c][c]c([c][c]1)c(c([c]-c2[c][c]c([C])[c][c]2)O[C]C#N)=O 291.08954327600003 CNP0277374 C18H13NO3 91.054:[C7H7]+;121.0292:[C7H4O2]+H+;146.0607:[C10H9O]+H+;158.0599:[C10H6NO+H]+H+;158.0808:[C11H9O]+H+;170.0629:[C11H9NO-H]+;190.0747:[C11H9O3]+H+;191.0761:[C11H9O3+H]+H+;202.077:[C12H9NO2+2H]+H+;204.0796:[C12H9O3+2H]+H+;216.0801:[C13H9O3+2H]+H+;219.0801:[C16H11O]+;227.073:[C14H10O3]+H+;274.0874:[C18H13NO2-H]+;275.0901:[C18H13NO2]+ UHFFFAOYSA LITCKBAOXMKNTI 313.4392051275599 91.054_52.4;121.0292_262.2;146.0607_72.4;158.0599_586.9;158.0808_53.7;170.0629_57.4;190.0747_53.7;191.0761_69.9;202.077_76.2;204.0796_149.9;216.0801_212.3;219.0801_98.7;227.073_64.9;274.0874_224.8;275.0901_68.7 15 28 420 420_CNP0277374 0.3199206541069323 0.3046786509343256 InChI=1S/C16H12F3NO/c17-16(18,19)13-6-8-14(9-7-13)20-11-10-15(21)12-4-2-1-3-5-12/h1-11,20H 1191.0;1224.0;1048.0;1967.0;2067.0;305.0;2067.0;1967.0;1224.0;1324.0;1291.0;843.0;743.0 2 91.054:[c]1[c][c][c]c([c]1)[C];121.0292:[c][c]c([c])C(F)(F)F;130.0652:[c]1[c][c][c]c([c]1)[C][C]=[C][N];143.0728:[c]1[c][c][c]c([c]1)[C][C]=[C][N][c];144.0811:[c]1[c][c][c]c([c]1)[C][C]=[C][N][c];146.0607:[c]1[c][c][c]c([c]1)C([C]=[C][N])=O;154.0651:[c]1[c][c][c]c([c]1)[C][C]=[C][N][c][c];155.0694:[c]1[c][c][c]c([c]1)[C][C]=[C][N][c][c];158.0599:[c]1[c][c][c]c([c]1)C([C]=[C][N][c])=O;170.0629:[c]1[c][c][c]c([c]1)C([C]=[C][N][c][c])=O;204.0796:[c]1[c][c][c]c([c]1)[C][C]=[C][N]c2[c][c][c][c][c]2;274.0874:[c]1[c][c][c]c([c]1)[C][C]=[C][N]c2[c][c]c([c][c]2)C(F)(F)F;275.0901:[c]1[c][c][c]c([c]1)[C][C]=[C][N]c2[c][c]c([c][c]2)C(F)(F)F 291.087098664 CNP0053726 C16H12F3NO 91.054:[C7H5+H]+H+;121.0292:[C5H3F3]+H+;130.0652:[C9H8N]+;143.0728:[C10H8N]+H+;144.0811:[C10H8N+H]+H+;146.0607:[C9H8NO]+;154.0651:[C11H9N-H]+;155.0694:[C11H9N]+;158.0599:[C10H8NO]+;170.0629:[C11H9NO-H]+;204.0796:[C15H12N-2H]+;274.0874:[C16H12F3N-H]+;275.0901:[C16H12F3N]+ UHFFFAOYSA RCFMRJUIGWWPOZ 269.133036630362 91.054_52.4;121.0292_262.2;130.0652_674.3;143.0728_237.3;144.0811_106.1;146.0607_72.4;154.0651_249.8;155.0694_53.7;158.0599_586.9;170.0629_57.4;204.0796_149.9;274.0874_224.8;275.0901_68.7 13 28 420 420_CNP0053726 0.29536376240272005 0.2744195537400425 InChI=1S/C18H13NO3/c1-12-17(13-5-3-2-4-6-13)18(20)15-8-7-14(21-10-9-19)11-16(15)22-12/h2-8,11H,10H2,1H3 1060.0;2132.0;1056.0;808.0;2020.0;1920.0;796.0;896.0;1772.0;1080.0;1532.0;820.0;720.0 2 91.054:[c]1[c][c][c]c([c]1)-[c];111.0445:c([C])(c(-[c][c])c=O)o;121.0292:[c]1[c]c([c]c([c]1)o)O[C];146.0607:[c]1[c][c][c]c([c]1)-c([c][C])c=O;158.0808:[c]1[c][c][c]c([c]1)-[c]c([C])o[c][c];170.0629:[c]1[c][c][c]c([c]1)-[c]c([C])o[c][c][c];190.0747:[c]1[c]c([c]c2c1c([c]c([C])o2)=O)O[C];191.0761:[c]1[c]c([c]c2c1c([c]c([C])o2)=O)O[C];216.0801:[c]1[c]c([c]c2c1c(c(c([C])o2)-[c][c])=O)O[C];219.0801:[c]1[c][c][c]c([c]1)-c([c][C])c(c2[c][c][c][c][c]2)=O;227.073:[c]1[c][c][c]c([c]1)-[c]c(c2[c][c]c([c]c2o)[O])=O;274.0874:[c]1[c][c][c]c([c]1)-c([c][C])c(c2[c][c]c([c][c]2)O[C]C#N)=O;275.0901:[c]1[c][c][c]c([c]1)-c([c][C])c(c2[c][c]c([c][c]2)O[C]C#N)=O 291.08954327600003 CNP0151099 C18H13NO3 91.054:[C7H5+H]+H+;111.0445:[C6H4O2+2H]+H+;121.0292:[C7H5O2]+;146.0607:[C10H8O+H]+H+;158.0808:[C11H8O+H]+H+;170.0629:[C12H9O]+H+;190.0747:[C11H8O3+H]+H+;191.0761:[C11H8O3+2H]+H+;216.0801:[C13H9O3+2H]+H+;219.0801:[C16H11O]+;227.073:[C14H8O3+2H]+H+;274.0874:[C18H13NO2-H]+;275.0901:[C18H13NO2]+ UHFFFAOYSA FCEZXYNFKPXFJN 242.4041447680107 91.054_52.4;111.0445_54.9;121.0292_262.2;146.0607_72.4;158.0808_53.7;170.0629_57.4;190.0747_53.7;191.0761_69.9;216.0801_212.3;219.0801_98.7;227.073_64.9;274.0874_224.8;275.0901_68.7 13 28 420 420_CNP0151099 0.29957280793304336 0.2430285807630689 InChI=1S/C18H13NO3/c1-20-19-18(16-10-12-6-2-4-8-14(12)21-16)17-11-13-7-3-5-9-15(13)22-17/h2-11H,1H3 1455.0;1808.0;1908.0;1834.0;1586.0;1486.0;1777.0;3041.0 2 91.054:[c]1[c][c]c([c])[c][c]1;158.0599:[c]1[c][c]c([c][c][C]=NO[C])[c][c]1;170.0629:[c]1[c][c]c2[c]c(C([c][c])=[N])oc2[c]1;202.077:[c]1[c][c]c([c][c]C(c([c])o)=NO[C])[c][c]1;246.0914:[c]1[c][c]c([c][c]C(c2[c]c3[c][c][c][c]c3o2)=[N])[c][c]1;247.0949:[c]1[c][c]c([c][c]C(c2[c]c3[c][c][c][c]c3o2)=[N])[c][c]1;274.0874:[c]1[c][c]c([c][c]C(c2[c]c3[c][c][c][c]c3o2)=NO[C])[c][c]1;275.0901:[c]1[c][c]c([c][c]C(c2[c]c3[c][c][c][c]c3o2)=NO[C])[c][c]1 291.08954327600003 CNP0126432 C18H13NO3 91.054:[C7H5+H]+H+;158.0599:[C10H8NO]+;170.0629:[C11H5NO+2H]+H+;202.077:[C12H9NO2+2H]+H+;246.0914:[C17H10NO+H]+H+;247.0949:[C17H10NO+2H]+H+;274.0874:[C18H13NO2-H]+;275.0901:[C18H13NO2]+ UHFFFAOYSA BESAPYUMFBSTSE 214.67542844946692 91.054_52.4;158.0599_586.9;170.0629_57.4;202.077_76.2;246.0914_674.3;247.0949_107.4;274.0874_224.8;275.0901_68.7 8 28 420 420_CNP0126432 0.28180597260610335 0.1967304001668956 InChI=1S/C15H17NO3S/c1-12-6-8-15(9-7-12)20(17,18)19-13(2)11-14-5-3-4-10-16-14/h3-10,13H,11H2,1-2H3 272.0;1324.0;622.0;522.0;1772.0;1672.0;1772.0 2 91.054:[c]1[c]c([C])[c][c][c]1;190.0747:[c]([c][c][C])[c]S(=O)(=O)O[C]([C])[C];202.077:[c]([c][c][C])c([c])S(=O)(=O)O[C]([C])[C];203.0848:[c]([c][c][C])c([c])S(=O)(=O)O[C]([C])[C];227.073:[c]1[c][c]c([C][C]([C])OS([c][c])(=O)=O)n[c]1;274.0874:[c]1[c][c]c([C][C]([C])OS(c2[c][c]c([C])[c][c]2)=O)n[c]1;275.0901:[c]1[c][c]c([C][C]([C])OS(c2[c][c]c([C])[c][c]2)=O)n[c]1 291.092914404 CNP0192464 C15H17NO3S 91.054:[C7H7]+;190.0747:[C8H11O3S+2H]+H+;202.077:[C9H12O3S+H]+H+;203.0848:[C9H12O3S+2H]+H+;227.073:[C10H11NO3S+H]+H+;274.0874:[C15H17NO2S-H]+;275.0901:[C15H17NO2S]+ UHFFFAOYSA UGHHKYQVFQGGCE 173.77866756353637 91.054_52.4;190.0747_53.7;202.077_76.2;203.0848_69.9;227.073_64.9;274.0874_224.8;275.0901_68.7 7 28 420 420_CNP0192464 0.2727706349730565 1.0 InChI=1S/C15H20N2O3/c1-10(2)8-13-14(18)17(15(19)16-13)9-11-4-6-12(20-3)7-5-11/h4-7,10,13H,8-9H2,1-3H3,(H,16,19) 753.0;808.0;1529.0;1934.0;1061.0;765.0;765.0;348.0;348.0;448.0;653.0;753.0;653.0;305.0;1213.0;710.0;610.0;610.0;665.0;1278.0;1672.0;653.0;448.0;2034.0;1684.0;1784.0;710.0;653.0;753.0 2 69.0711:[C]([C])([C])[C][C];77.037:[c]1[c][c][c][c][c]1;79.054:[c][c]c([c][c])[C];85.0396:[c][C][N]C(=[N])[O];86.0963:[C]([C])([C])[C][C][N];91.0543:[c]1[c]c([c][c][c]1)[C];105.0449:[c]1[c]c([c][c]c1[O])[C];107.0494:[c]1[c][c][c][c]c1O[C];108.0532:[c]1[c][c][c][c]c1O[C];109.0653:[c]1[c][c][c][c]c1O[C];113.035:[C]1([C])C([N]C(=N1)[O])=O;114.0428:[C]1([C])C([N]C(=N1)[O])=O;114.0917:[C]([C])([C])[C][C]N=[C][O];121.0642:[c]1[c]c([c][c]c1O[C])[C];133.053:[c]1[c]c([c][c][c]1)[C][N][C]=O;134.0606:[c]1[c]c([c][c]c1O[C])[C][N];135.0689:[c]1[c]c([c][c]c1O[C])[C][N];136.0755:[c]1[c]c([c][c]c1O[C])[C][N];137.0788:[C]([C])([C])[C][C]1C([N][C]=N1)=O;146.0607:[c]1[c]c([c][c]c1O[C])[C][N][C];149.0238:c([c])([c])[C]N1C([C]N=C1[O])=O;164.0718:[c]1[c]c([c][c]c1O[C])[C][N][C]=O;171.1123:[C]([C])([C])[C][C]1C(N([C])C(=N1)[O])=O;175.1006:[c][c]c([c])[C][N]C([C][C][C]([C])[C])=O;204.1383:[c][c]c([c])[C]N1C([C]([C][C]([C])[C])N=[C]1)=O;205.1432:[c][c]c([c])[C]N1C([C]([C][C]([C])[C])N=[C]1)=O;232.1346:[c]1[c]c([c][c]c1O[C])[C][N]C([C][C][C]([C])[C])=O;249.1604:[c]1[c]c([c][c]c1O[C])[C][N]C(=N[C][C][C]([C])[C])[O];250.1635:[c]1[c]c([c][c]c1O[C])[C][N]C(=N[C][C][C]([C])[C])[O] 276.1473925 CNP0168624 C15H20N2O3 69.0711:[C5H10-H]+;77.037:[C6H3+H]+H+;79.054:[C6H6]+H+;85.0396:[C3H3N2O+H]+H+;86.0963:[C5H10N+H]+H+;91.0543:[C7H5+H]+H+;105.0449:[C7H6O-H]+;107.0494:[C7H7O]+;108.0532:[C7H7O]+H+;109.0653:[C7H7O+H]+H+;113.035:[C4H4N2O2]+H+;114.0428:[C4H4N2O2+H]+H+;114.0917:[C6H11NO]+H+;121.0642:[C8H9O]+;133.053:[C8H4NO+2H]+H+;134.0606:[C8H9NO-H]+;135.0689:[C8H9NO]+;136.0755:[C8H9NO]+H+;137.0788:[C7H9N2O]+;146.0607:[C9H8NO]+;149.0238:[C7H6N2O2-H]+;164.0718:[C9H9NO2]+H+;171.1123:[C8H13N2O2+H]+H+;175.1006:[C11H15NO-2H]+;204.1383:[C12H14N2O+H]+H+;205.1432:[C12H14N2O+2H]+H+;232.1346:[C14H19NO2-H]+;249.1604:[C14H20N2O2]+H+;250.1635:[C14H20N2O2+H]+H+ UHFFFAOYSA BHSJMKOSSSPKGH 459.5401430091072 69.0711_33.3;77.037_54.6;79.054_48.0;85.0396_26.6;86.0963_219.8;91.0543_306.4;105.0449_54.6;107.0494_865.8;108.0532_46.0;109.0653_40.6;113.035_53.3;114.0428_93.2;114.0917_63.9;121.0642_44.0;133.053_31.3;134.0606_33.3;135.0689_60.6;136.0755_999.0;137.0788_126.5;146.0607_55.9;149.0238_113.2;164.0718_42.6;171.1123_186.5;175.1006_49.3;204.1383_406.3;205.1432_73.3;232.1346_63.9;249.1604_239.8;250.1635_31.3 29 33 430 430_CNP0168624 0.490946265673418 0.9712638802102628 InChI=1S/C15H20N2O3/c1-10(2)13-14(18)17(15(19)16-13)9-8-11-4-6-12(20-3)7-5-11/h4-7,10,13H,8-9H2,1-3H3,(H,16,19) 1353.0;808.0;1529.0;958.0;808.0;808.0;348.0;348.0;448.0;696.0;796.0;1058.0;765.0;348.0;1070.0;970.0;305.0;1070.0;708.0;1113.0;1772.0;1113.0;448.0;2034.0;1684.0;1784.0;710.0;653.0;753.0 2 69.0711:[C]([C])([C])[C][C];77.037:[c]1[c][c][c][c][c]1;79.054:[c][c]c([c])[C][C];85.0396:[C]([C])[N]C(=[N])[O];91.0543:[c]1[c]c([c][c][c]1)[C];105.0449:[c]1[c]c([c][c]c1[O])[C];107.0494:[c]1[c][c][c][c]c1O[C];108.0532:[c]1[c][c][c][c]c1O[C];109.0653:[c]1[c][c][c][c]c1O[C];113.035:C1([C]N=C(N1[C])[O])=O;114.0428:C1([C]N=C(N1[C])[O])=O;114.0917:[C]([C])([C])[C]C([N][C])=O;119.0498:[c]1[c]c([c][c]c1[O])[C][C];121.0642:[c]1[c]c([c][c]c1O[C])[C];133.053:[c]1[c]c([c][c]c1[O])[C][C][N];134.0606:[c]1[c]c([c][c]c1[O])[C][C][N];135.0689:[c]1[c]c([c][c]c1O[C])[C][C];136.0755:[c]1[c]c([c][c]c1[O])[C][C][N];137.0788:[C]([C])([C])[C]1C(N([C])[C]=N1)=O;146.0607:[c]1[c]c([c][c][c]1)[C][C][N][C]=O;149.0238:[C]([C][c][c])N1C([C]N=C1[O])=O;164.0718:[c]1[c]c([c][c]c1[O])[C][C][N][C]=O;171.1123:[C]([C])N1C([C]([C]([C])[C])N=C1[O])=O;175.1006:[c][c]c([c])[C][C][N]C([C][C]([C])[C])=O;204.1383:[c][c]c([c])[C][C]N1C([C]([C]([C])[C])N=[C]1)=O;205.1432:[c][c]c([c])[C][C]N1C([C]([C]([C])[C])N=[C]1)=O;232.1346:[c]1[c]c([c][c]c1O[C])[C][C][N]C([C][C]([C])[C])=O;249.1604:[c]1[c]c([c][c]c1O[C])[C][C][N]C(=N[C][C]([C])[C])[O];250.1635:[c]1[c]c([c][c]c1O[C])[C][C][N]C(=N[C][C]([C])[C])[O] 276.1473925 CNP0286925 C15H20N2O3 69.0711:[C5H8]+H+;77.037:[C6H3+H]+H+;79.054:[C6H7]+;85.0396:[C3H5N2O]+;91.0543:[C7H5+H]+H+;105.0449:[C7H6O-H]+;107.0494:[C7H7O]+;108.0532:[C7H7O]+H+;109.0653:[C7H7O+H]+H+;113.035:[C4H4N2O2]+H+;114.0428:[C4H4N2O2+H]+H+;114.0917:[C6H10NO+H]+H+;119.0498:[C8H8O-H]+;121.0642:[C8H9O]+;133.053:[C8H8NO-H]+;134.0606:[C8H8NO]+;135.0689:[C9H11O]+;136.0755:[C8H8NO+H]+H+;137.0788:[C7H9N2O]+;146.0607:[C9H6NO+H]+H+;149.0238:[C7H7N2O2-2H]+;164.0718:[C9H8NO2+H]+H+;171.1123:[C8H13N2O2+H]+H+;175.1006:[C11H15NO-2H]+;204.1383:[C12H14N2O+H]+H+;205.1432:[C12H14N2O+2H]+H+;232.1346:[C14H19NO2-H]+;249.1604:[C14H20N2O2]+H+;250.1635:[C14H20N2O2+H]+H+ UHFFFAOYSA GLXFUFLIIAXFKS 446.3347424114044 69.0711_33.3;77.037_54.6;79.054_48.0;85.0396_26.6;91.0543_306.4;105.0449_54.6;107.0494_865.8;108.0532_46.0;109.0653_40.6;113.035_53.3;114.0428_93.2;114.0917_63.9;119.0498_86.6;121.0642_44.0;133.053_31.3;134.0606_33.3;135.0689_60.6;136.0755_999.0;137.0788_126.5;146.0607_55.9;149.0238_113.2;164.0718_42.6;171.1123_186.5;175.1006_49.3;204.1383_406.3;205.1432_73.3;232.1346_63.9;249.1604_239.8;250.1635_31.3 29 33 430 430_CNP0286925 0.5010874413210796 0.9546269730664824 InChI=1S/C15H20N2O3/c1-16-8-13-14(9-16)20-10-15(18)17(13)7-11-3-5-12(19-2)6-4-11/h3-6,13-14H,7-10H2,1-2H3 808.0;1529.0;1306.0;1506.0;765.0;765.0;348.0;348.0;448.0;653.0;305.0;1113.0;710.0;610.0;610.0;710.0;1125.0;653.0;448.0;1318.0;970.0;1070.0;1330.0;653.0;753.0 2 77.037:[c]1[c][c][c][c][c]1;79.054:[c][c]c([c][c])[C];85.0396:[C]([C])O[C][C]=O;87.0436:[C]([C])O[C][C]=O;91.0543:[c]1[c]c([c][c][c]1)[C];105.0449:[c]1[c]c([c][c]c1[O])[C];107.0494:[c]1[c][c][c][c]c1O[C];108.0532:[c]1[c][c][c][c]c1O[C];109.0653:[c]1[c][c][c][c]c1O[C];114.0917:[C]1[C]N([C])[C][C]1O[C];121.0642:[c]1[c]c([c][c]c1O[C])[C];133.053:[c]1[c]c([c][c][c]1)[C][N][C]=O;134.0606:[c]1[c]c([c][c]c1O[C])[C][N];135.0689:[c]1[c]c([c][c]c1O[C])[C][N];136.0755:[c]1[c]c([c][c]c1O[C])[C][N];137.0788:[c]1[c]c([c][c]c1O[C])[C][N];146.0607:[c]1[c]c([c][c][c]1)[C][N]C([C])=O;164.0718:[c]1[c]c([c][c]c1O[C])[C][N][C]=O;171.1123:[C]12[C]N([C])[C][C]1O[C]C(N2[C])=O;175.1006:[c]1[c]c([c][c]c1O[C])[C][N][C][C][C];204.1383:[c]1[c]c([c][c]c1O[C])[C][N][C]2[C][N][C][C]2;205.1432:[c]1[c]c([c][c]c1O[C])[C][N][C]2[C][N][C][C]2;232.1346:[c]1[c]c([c][c]c1O[C])[C]N([C]([C])[C][C])C([C])=O;249.1604:[c]1[c]c([c][c]c1O[C])[C][N][C]2[C]N([C])[C][C]2O[C];250.1635:[c]1[c]c([c][c]c1O[C])[C][N][C]2[C]N([C])[C][C]2O[C] 276.1473925 CNP0004572 C15H20N2O3 77.037:[C6H3+H]+H+;79.054:[C6H6]+H+;85.0396:[C4H4O2]+H+;87.0436:[C4H4O2+2H]+H+;91.0543:[C7H5+H]+H+;105.0449:[C7H6O-H]+;107.0494:[C7H7O]+;108.0532:[C7H7O]+H+;109.0653:[C7H7O+H]+H+;114.0917:[C6H11NO]+H+;121.0642:[C8H9O]+;133.053:[C8H5NO+H]+H+;134.0606:[C8H9NO-H]+;135.0689:[C8H9NO]+;136.0755:[C8H9NO]+H+;137.0788:[C8H9NO+H]+H+;146.0607:[C9H6NO+H]+H+;164.0718:[C9H9NO2]+H+;171.1123:[C8H13N2O2+H]+H+;175.1006:[C11H13NO]+;204.1383:[C12H15N2O]+H+;205.1432:[C12H15N2O+H]+H+;232.1346:[C14H17NO2]+H+;249.1604:[C14H20N2O2]+H+;250.1635:[C14H20N2O2+H]+H+ UHFFFAOYSA LSBNYRLQDWYELB 438.6894157233224 77.037_54.6;79.054_48.0;85.0396_26.6;87.0436_56.6;91.0543_306.4;105.0449_54.6;107.0494_865.8;108.0532_46.0;109.0653_40.6;114.0917_63.9;121.0642_44.0;133.053_31.3;134.0606_33.3;135.0689_60.6;136.0755_999.0;137.0788_126.5;146.0607_55.9;164.0718_42.6;171.1123_186.5;175.1006_49.3;204.1383_406.3;205.1432_73.3;232.1346_63.9;249.1604_239.8;250.1635_31.3 25 33 430 430_CNP0004572 0.4724452265553531 0.8823471296133273 InChI=1S/C15H20N2O3/c1-9(2)7-12-14(19)17-13(15(20)16-12)8-10-3-5-11(18)6-4-10/h3-6,9,12-13,18H,7-8H2,1-2H3,(H,16,20)(H,17,19) 753.0;808.0;1378.0;1266.0;1061.0;808.0;2077.0;348.0;348.0;448.0;696.0;796.0;610.0;753.0;653.0;1061.0;961.0;961.0;1061.0;1113.0;970.0;1772.0;610.0;448.0;1584.0;1684.0;753.0;1061.0 2 69.0711:[C]([C])([C])[C][C];77.037:[c]1[c][c][c][c][c]1;79.054:[C]([C])([C])[C][C][C];85.0396:[C]([C])(C(=[N])[O])[N];86.0963:[C]([C])([C])[C][C][N];91.0543:[c]1[c]c([c][c][c]1)[C];105.0449:[c]([c][c][C][C])c([c])[O];107.0494:[c]1[c]c([c][c]c1[O])[C];108.0532:[c]1[c]c([c][c]c1[O])[C];109.0653:[c]1[c]c([c][c]c1[O])[C];113.035:C=1([C]N=C([C]N1)[O])[O];114.0428:C=1([C]N=C([C]N1)[O])[O];114.0917:[C]([C])([C])[C][C]C(=[N])[O];119.0498:[c]1[c]c([c][c]c1[O])[C][C];121.0642:[c]1[c]c([c][c]c1[O])[C][C];133.053:[c]1[c]c([c][c]c1[O])[C][C][N];134.0606:[c]1[c]c([c][c]c1[O])[C][C][N];135.0689:[c]1[c]c([c][c]c1[O])[C][C][N];136.0755:[c]1[c]c([c][c]c1[O])[C][C][N];137.0788:[C]([C])([C])[C][C]([C]=[N])N=[C][O];146.0607:[c]1[c]c([c][c][c]1)[C][C]C(=[N])[O];149.0238:[c]([c])[C][C]1C(=N[C]C(=N1)[O])[O];164.0718:[c]1[c]c([c][c]c1[O])[C][C]C(=[N])[O];171.1123:[C]([C])([C])[C][C]1C(=N[C]C(=N1)[O])[O];204.1383:[C]([C])([C])[C][C]1[C]=N[C]([C]c([c])[c])C(=N1)[O];205.1432:[C]([C])([C])[C][C]1[C]=N[C]([C]c([c])[c])C(=N1)[O];232.1346:[c]1[c]c([c][c]c1[O])[C][C]C(=N[C][C][C]([C])[C])[O];249.1604:[c]1[c]c([c][c]c1[O])[C][C](C(=N[C][C][C]([C])[C])[O])[N] 276.1473925 CNP0131591 C15H20N2O3 69.0711:[C5H10-H]+;77.037:[C6H3+H]+H+;79.054:[C6H8-H]+;85.0396:[C3H4N2O]+H+;86.0963:[C5H10N+H]+H+;91.0543:[C7H5+H]+H+;105.0449:[C7H7O-2H]+;107.0494:[C7H7O]+;108.0532:[C7H7O]+H+;109.0653:[C7H7O+H]+H+;113.035:[C4H4N2O2]+H+;114.0428:[C4H4N2O2+H]+H+;114.0917:[C6H11NO]+H+;119.0498:[C8H8O-H]+;121.0642:[C8H8O]+H+;133.053:[C8H8NO-H]+;134.0606:[C8H8NO]+;135.0689:[C8H8NO]+H+;136.0755:[C8H8NO+H]+H+;137.0788:[C7H10N2O-H]+;146.0607:[C9H7NO]+H+;149.0238:[C7H7N2O2-2H]+;164.0718:[C9H9NO2]+H+;171.1123:[C8H13N2O2+H]+H+;204.1383:[C12H15N2O]+H+;205.1432:[C12H15N2O+H]+H+;232.1346:[C14H19NO2-H]+;249.1604:[C14H19N2O2+H]+H+ UHFFFAOYSA GENSLUDVKWKQMX 405.4739261261837 69.0711_33.3;77.037_54.6;79.054_48.0;85.0396_26.6;86.0963_219.8;91.0543_306.4;105.0449_54.6;107.0494_865.8;108.0532_46.0;109.0653_40.6;113.035_53.3;114.0428_93.2;114.0917_63.9;119.0498_86.6;121.0642_44.0;133.053_31.3;134.0606_33.3;135.0689_60.6;136.0755_999.0;137.0788_126.5;146.0607_55.9;149.0238_113.2;164.0718_42.6;171.1123_186.5;204.1383_406.3;205.1432_73.3;232.1346_63.9;249.1604_239.8 28 33 430 430_CNP0131591 1.0 0.8823471296133273 InChI=1S/C15H20N2O3/c1-3-9(2)13-15(20)16-12(14(19)17-13)8-10-4-6-11(18)7-5-10/h4-7,9,12-13,18H,3,8H2,1-2H3,(H,16,20)(H,17,19) 753.0;808.0;1378.0;1266.0;1061.0;808.0;2077.0;348.0;348.0;448.0;696.0;796.0;610.0;753.0;653.0;1061.0;961.0;961.0;1061.0;1113.0;970.0;1772.0;610.0;448.0;1584.0;1684.0;753.0;1061.0 2 69.0711:[C]([C])[C]([C])[C];77.037:[c]1[c][c][c][c][c]1;79.054:[C]([C])[C]([C])[C][C];85.0396:[C]([C])(C(=[N])[O])[N];86.0963:[C]([C])[C]([C])[C][N];91.0543:[c]1[c]c([c][c][c]1)[C];105.0449:[c]([c][c][C][C])c([c])[O];107.0494:[c]1[c]c([c][c]c1[O])[C];108.0532:[c]1[c]c([c][c]c1[O])[C];109.0653:[c]1[c]c([c][c]c1[O])[C];113.035:C=1([C]N=C([C]N1)[O])[O];114.0428:C=1([C]N=C([C]N1)[O])[O];114.0917:[C]([C])[C]([C])[C]C(=[N])[O];119.0498:[c]1[c]c([c][c]c1[O])[C][C];121.0642:[c]1[c]c([c][c]c1[O])[C][C];133.053:[c]1[c]c([c][c]c1[O])[C][C][N];134.0606:[c]1[c]c([c][c]c1[O])[C][C][N];135.0689:[c]1[c]c([c][c]c1[O])[C][C][N];136.0755:[c]1[c]c([c][c]c1[O])[C][C][N];137.0788:[C]([C])[C]([C])[C](C(=[N])[O])N=[C];146.0607:[c]1[c]c([c][c][c]1)[C][C]C(=[N])[O];149.0238:[c]([c])[C][C]1C(=N[C]C(=N1)[O])[O];164.0718:[c]1[c]c([c][c]c1[O])[C][C]C(=[N])[O];171.1123:[C]([C])[C]([C])[C]1C(=N[C]C(=N1)[O])[O];204.1383:[C]([C])[C]([C])[C]1C(=N[C]([C]c([c])[c])[C]=N1)[O];205.1432:[C]([C])[C]([C])[C]1C(=N[C]([C]c([c])[c])[C]=N1)[O];232.1346:[C]([C])[C]([C])[C]C(=N[C][C]c1[c][c]c([c][c]1)[O])[O];249.1604:[C]([C])[C]([C])[C](C(=N[C][C]c1[c][c]c([c][c]1)[O])[O])[N] 276.1473925 CNP0187420 C15H20N2O3 69.0711:[C5H10-H]+;77.037:[C6H3+H]+H+;79.054:[C6H8-H]+;85.0396:[C3H4N2O]+H+;86.0963:[C5H10N+H]+H+;91.0543:[C7H5+H]+H+;105.0449:[C7H7O-2H]+;107.0494:[C7H7O]+;108.0532:[C7H7O]+H+;109.0653:[C7H7O+H]+H+;113.035:[C4H4N2O2]+H+;114.0428:[C4H4N2O2+H]+H+;114.0917:[C6H11NO]+H+;119.0498:[C8H8O-H]+;121.0642:[C8H8O]+H+;133.053:[C8H8NO-H]+;134.0606:[C8H8NO]+;135.0689:[C8H8NO]+H+;136.0755:[C8H8NO+H]+H+;137.0788:[C7H10N2O-H]+;146.0607:[C9H7NO]+H+;149.0238:[C7H7N2O2-2H]+;164.0718:[C9H9NO2]+H+;171.1123:[C8H13N2O2+H]+H+;204.1383:[C12H15N2O]+H+;205.1432:[C12H15N2O+H]+H+;232.1346:[C14H19NO2-H]+;249.1604:[C14H19N2O2+H]+H+ UHFFFAOYSA KDAHZWKHYACWHQ 405.4739261261837 69.0711_33.3;77.037_54.6;79.054_48.0;85.0396_26.6;86.0963_219.8;91.0543_306.4;105.0449_54.6;107.0494_865.8;108.0532_46.0;109.0653_40.6;113.035_53.3;114.0428_93.2;114.0917_63.9;119.0498_86.6;121.0642_44.0;133.053_31.3;134.0606_33.3;135.0689_60.6;136.0755_999.0;137.0788_126.5;146.0607_55.9;149.0238_113.2;164.0718_42.6;171.1123_186.5;204.1383_406.3;205.1432_73.3;232.1346_63.9;249.1604_239.8 28 33 430 430_CNP0187420 1.0 0.8507544959023026 InChI=1S/C15H20N2O3/c1-3-16-7-6-12-10-20-15(18)17(12)14-5-4-13(19-2)8-11(14)9-16/h4-5,8,12H,3,6-7,9-10H2,1-2H3 1213.0;1934.0;1570.0;696.0;1670.0;796.0;1170.0;753.0;653.0;753.0;1877.0;1582.0;710.0;610.0;1015.0;915.0;915.0;1015.0;1115.0;1158.0;1361.0;653.0;1101.0;970.0;1070.0;665.0;765.0 2 77.037:[c]1[c][c][c][c][c]1;79.054:[c]([c])[c]c([c])[C];85.0396:[C]([C])[C]O[C]=O;86.0963:[C]([C])N([C][C])[C];87.0436:[C]([C])[C]O[C]=O;87.0995:[C]([C])N([C][C])[C];91.0543:[c]1[c][c][c]c([C])[c]1;105.0449:[c]1[c]c([c][c][c]1)O[C];107.0494:[c]1[c]c([c][c][c]1)O[C];108.0532:[c]1[c]c([c][c][c]1)O[C];109.0653:[c][c]c([c][c][C])O[C];114.0917:[C]([C])[N][C][C][C][C][O];119.0498:[c]1[c]c([c]c([C])[c]1)O[C];121.0642:[c]1[c]c([c]c([C])[c]1)O[C];133.053:[c]1[c]c([c]c([C][N])[c]1)O[C];134.0606:[c]1[c]c([c]c([C][N])[c]1)O[C];135.0689:[c]1[c]c([c]c([C][N])[c]1)O[C];136.0755:[c]1[c]c([c]c([C][N])[c]1)O[C];137.0788:[c]1[c]c([c]c([C][N])[c]1)O[C];146.0607:[c]1[c]c([c]c([C][N][C])[c]1)O[C];164.0718:[c]1[c]c([c][c]c1[N][C][C][O])O[C];171.1123:[C]([C])N([C][C][C]1[C]OC([N]1)=O)[C];175.1006:[c]1[c]c([c]c([C]N([C])[C][C])[c]1)O[C];204.1383:[c]1[c]c([c]c2[C][N][C][C][C]([C])[N]c12)O[C];205.1432:[c]1[c]c([c]c2[C][N][C][C][C]([C])[N]c12)O[C];249.1604:[C]([C])N1[C][C][C]([C][O])[N]c2[c][c]c([c]c2[C]1)O[C];250.1635:[C]([C])N1[C][C][C]([C][O])[N]c2[c][c]c([c]c2[C]1)O[C] 276.1473925 CNP0007334 C15H20N2O3 77.037:[C6H2+2H]+H+;79.054:[C6H5+H]+H+;85.0396:[C4H5O2]+;86.0963:[C5H11N]+H+;87.0436:[C4H5O2+H]+H+;87.0995:[C5H11N+H]+H+;91.0543:[C7H4+2H]+H+;105.0449:[C7H6O-H]+;107.0494:[C7H6O]+H+;108.0532:[C7H6O+H]+H+;109.0653:[C7H8O]+H+;114.0917:[C6H12NO]+;119.0498:[C8H8O-H]+;121.0642:[C8H8O]+H+;133.053:[C8H8NO-H]+;134.0606:[C8H8NO]+;135.0689:[C8H8NO]+H+;136.0755:[C8H8NO+H]+H+;137.0788:[C8H8NO+2H]+H+;146.0607:[C9H10NO-2H]+;164.0718:[C9H9NO2]+H+;171.1123:[C8H14N2O2]+H+;175.1006:[C11H14NO-H]+;204.1383:[C12H15N2O]+H+;205.1432:[C12H15N2O+H]+H+;249.1604:[C14H20N2O2]+H+;250.1635:[C14H20N2O2+H]+H+ UHFFFAOYSA DZOGKSSVVRHTSR 390.955842712585 77.037_54.6;79.054_48.0;85.0396_26.6;86.0963_219.8;87.0436_56.6;87.0995_61.3;91.0543_306.4;105.0449_54.6;107.0494_865.8;108.0532_46.0;109.0653_40.6;114.0917_63.9;119.0498_86.6;121.0642_44.0;133.053_31.3;134.0606_33.3;135.0689_60.6;136.0755_999.0;137.0788_126.5;146.0607_55.9;164.0718_42.6;171.1123_186.5;175.1006_49.3;204.1383_406.3;205.1432_73.3;249.1604_239.8;250.1635_31.3 27 33 430 430_CNP0007334 0.4441195149724013 0.8500755817142474 InChI=1S/C15H20N2O3/c1-10(18)14(19)9-16-6-11-5-12(8-16)13-3-2-4-15(20)17(13)7-11/h2-4,10-12,18H,5-9H2,1H3 753.0;1306.0;1396.0;1306.0;305.0;1406.0;1363.0;1263.0;696.0;1256.0;1363.0;1263.0;1406.0;1306.0;1306.0;1201.0;1101.0;796.0;1263.0;610.0;348.0;448.0;653.0 2 69.0711:[C]([C][C][C])[C];77.037:[c]1[c][c][c]n[c]1;79.054:[c]([c][c])[c][C][C];87.0436:[C]([C])(C([C])=O)[O];91.0543:[c]([c][c])[c][C]([C])[C];105.0449:[c]([c][c]c=O)[c][C][C];107.0494:[c]([c][c]c=O)[c][C][C];108.0532:[c]1[c][c]c(n([C])[c]1)=O;114.0917:[C]([C])C([C]N([C])[C])=O;119.0498:[c]([c][c]c=O)[c][C]([C])[C];121.0642:[c]([c][c]c=O)[c][C]([C])[C];133.053:[c]([c])c(nc([c])[C]([C])[C])=O;134.0606:[c]([c])c(nc([c])[C]([C])[C])=O;135.0689:[c]([c])c(nc([c])[C]([C])[C])=O;136.0755:[C]1([C][C][C]N([C]1)[C][C]=O)[C];137.0788:[C]1([C][C][C]N([C]1)[C][C]=O)[C];146.0607:[c]1[c][c]c(n2[C][C][C][C]c12)=O;171.1123:[C]([C])(C([C][N][C][C]([C])[C][n])=O)[O];175.1006:[c]1[c][c]c(n2[C][C]([C][C]([C])c12)[C])=O;204.1383:[c]1[c][c]c(n2[C][C]3[C][C]([C]N([C]3)[C])c12)=O;205.1432:[c]1[c][c]c(n2[C][C]3[C][C]([C]N([C]3)[C])c12)=O;249.1604:[c]([c][c])c1[C]2[C][C]([C]N([C]2)[C]C([C]([C])[O])=O)[C]n1;250.1635:[c]([c][c])c1[C]2[C][C]([C]N([C]2)[C]C([C]([C])[O])=O)[C]n1 276.1473925 CNP0283757 C15H20N2O3 69.0711:[C5H8]+H+;77.037:[C5H3N]+;79.054:[C6H6]+H+;87.0436:[C4H7O2]+;91.0543:[C7H8-H]+;105.0449:[C7H6O-H]+;107.0494:[C7H6O]+H+;108.0532:[C6H5NO]+H+;114.0917:[C6H9NO+2H]+H+;119.0498:[C8H8O-H]+;121.0642:[C8H8O]+H+;133.053:[C8H8NO-H]+;134.0606:[C8H8NO]+;135.0689:[C8H8NO]+H+;136.0755:[C8H12NO-2H]+;137.0788:[C8H12NO-H]+;146.0607:[C9H9NO-H]+;171.1123:[C8H14N2O2]+H+;175.1006:[C11H13NO]+;204.1383:[C12H15N2O]+H+;205.1432:[C12H15N2O+H]+H+;249.1604:[C14H20N2O2]+H+;250.1635:[C14H20N2O2+H]+H+ UHFFFAOYSA TYNIDTXHMHOCQE 390.6438543895152 69.0711_33.3;77.037_54.6;79.054_48.0;87.0436_56.6;91.0543_306.4;105.0449_54.6;107.0494_865.8;108.0532_46.0;114.0917_63.9;119.0498_86.6;121.0642_44.0;133.053_31.3;134.0606_33.3;135.0689_60.6;136.0755_999.0;137.0788_126.5;146.0607_55.9;171.1123_186.5;175.1006_49.3;204.1383_406.3;205.1432_73.3;249.1604_239.8;250.1635_31.3 23 33 430 430_CNP0283757 0.45484066758065517 0.8487937245023386 InChI=1S/C15H20N2O3/c1-2-20-15(19)10-16-7-11-6-12(9-16)13-4-3-5-14(18)17(13)8-11/h3-5,11-12H,2,6-10H2,1H3 753.0;1306.0;1396.0;1306.0;305.0;1406.0;1363.0;1263.0;696.0;1439.0;1363.0;1263.0;1406.0;1306.0;1306.0;1213.0;1113.0;796.0;1263.0;610.0;348.0;448.0;653.0 2 69.0711:[C]([C][C][C])[C];77.037:[c]1[c][c][c]n[c]1;79.054:[c]([c][c])[c][C][C];87.0436:[C]([C])OC([C])=O;91.0543:[c]([c][c])[c][C]([C])[C];105.0449:[c]([c][c]c=O)[c][C][C];107.0494:[c]([c][c]c=O)[c][C][C];108.0532:[c]1[c][c]c(n([C])[c]1)=O;114.0917:[C]([C])O[C][C]N([C])[C];119.0498:[c]([c][c]c=O)[c][C]([C])[C];121.0642:[c]([c][c]c=O)[c][C]([C])[C];133.053:[c]([c])c(nc([c])[C]([C])[C])=O;134.0606:[c]([c])c(nc([c])[C]([C])[C])=O;135.0689:[c]([c])c(nc([c])[C]([C])[C])=O;136.0755:[C]1([C][C][C]N([C]1)[C][C]=O)[C];137.0788:[C]1([C][C][C]N([C]1)[C][C]=O)[C];146.0607:[c]1[c][c]c(n2[C][C][C][C]c12)=O;171.1123:[C]([C])OC([C][N][C][C]([C])[C][n])=O;175.1006:[c]1[c][c]c(n2[C][C]([C][C]([C])c12)[C])=O;204.1383:[c]1[c][c]c(n2[C][C]3[C][C]([C]N([C]3)[C])c12)=O;205.1432:[c]1[c][c]c(n2[C][C]3[C][C]([C]N([C]3)[C])c12)=O;249.1604:[C]([C])OC([C]N1[C][C]2[C][C]([C]1)c([c][c][c])n[C]2)=O;250.1635:[C]([C])OC([C]N1[C][C]2[C][C]([C]1)c([c][c][c])n[C]2)=O 276.1473925 CNP0268617 C15H20N2O3 69.0711:[C5H8]+H+;77.037:[C5H3N]+;79.054:[C6H6]+H+;87.0436:[C4H7O2]+;91.0543:[C7H8-H]+;105.0449:[C7H6O-H]+;107.0494:[C7H6O]+H+;108.0532:[C6H5NO]+H+;114.0917:[C6H11NO]+H+;119.0498:[C8H8O-H]+;121.0642:[C8H8O]+H+;133.053:[C8H8NO-H]+;134.0606:[C8H8NO]+;135.0689:[C8H8NO]+H+;136.0755:[C8H12NO-2H]+;137.0788:[C8H12NO-H]+;146.0607:[C9H9NO-H]+;171.1123:[C8H14N2O2]+H+;175.1006:[C11H13NO]+;204.1383:[C12H15N2O]+H+;205.1432:[C12H15N2O+H]+H+;249.1604:[C14H20N2O2]+H+;250.1635:[C14H20N2O2+H]+H+ UHFFFAOYSA LNGPXKWQLHVKQN 390.0547895430374 69.0711_33.3;77.037_54.6;79.054_48.0;87.0436_56.6;91.0543_306.4;105.0449_54.6;107.0494_865.8;108.0532_46.0;114.0917_63.9;119.0498_86.6;121.0642_44.0;133.053_31.3;134.0606_33.3;135.0689_60.6;136.0755_999.0;137.0788_126.5;146.0607_55.9;171.1123_186.5;175.1006_49.3;204.1383_406.3;205.1432_73.3;249.1604_239.8;250.1635_31.3 23 33 430 430_CNP0268617 0.4538110302277683 0.8070236631807247 InChI=1S/C15H20N2O3/c1-16-10-11-9-13(16)15(18)17(7-8-19-2)12-5-3-4-6-14(12)20-11/h3-6,11,13H,7-10H2,1-2H3 665.0;1318.0;1518.0;1613.0;1713.0;1070.0;1877.0;1225.0;1608.0;1570.0;1670.0;1025.0;1025.0;1025.0;1125.0;1213.0;1168.0;765.0;1070.0;653.0;1001.0;1101.0;1330.0;653.0;753.0 2 77.037:[c]1[c][c][c][c][c]1;85.0396:[C]([C][C][C]=O)[O];87.0436:[C]([C][C][C]=O)[O];105.0449:[c]([c])[c]c([c][c])O[C];107.0494:[c]([c])[c]c([c][c])O[C];108.0532:[c]1[c][c]c(c([c]1)[O])[N];109.0653:[c]([c])[c][c]O[C]([C])[C];114.0428:[c]1[c][c]c([c][c]1)[N][C][C];114.0917:[C]1([C][C]([C])N([C])[C]1)[O];119.0498:[c]([c])[c]c([c][c])O[C][C];121.0642:[c]([c])[c]c([c][c])O[C][C];133.053:[c]1[c][c]c(c([c]1)[O])[N][C][C];134.0606:[c]1[c][c]c(c([c]1)[O])[N][C][C];135.0689:[c]1[c][c]c([c][c]1)[N][C][C][O];136.0755:[c]1[c][c]c([c][c]1)[N][C][C][O];137.0788:[C]1[C][C](C([N][C])=O)N([C])[C]1;146.0607:[c]1[c][c]c([c][c]1)N([C][C])[C]=O;164.0718:[c]1[c][c]c(c([c]1)[O])[N][C][C]O[C];171.1123:[C]([C][N]C([C]1[C][C][C][N]1)=O)O[C];175.1006:[c]1[c][c][c]c([c]1)O[C]2[C][C]N([C])[C]2;204.1383:[c]1[c][c]c(c([c]1)O[C]2[C][C]N([C])[C]2)[N][C];205.1432:[c]1[c][c]c(c([c]1)O[C]2[C][C]N([C])[C]2)[N][C];232.1346:[c]1[c][c]c([c][c]1)N([C][C]O[C])C([C][C][C][C])=O;249.1604:[c]1[c][c]c(c([c]1)O[C]2[C][C]N([C])[C]2)[N][C][C]O[C];250.1635:[c]1[c][c]c(c([c]1)O[C]2[C][C]N([C])[C]2)[N][C][C]O[C] 276.1473925 CNP0185350 C15H20N2O3 77.037:[C6H4]+H+;85.0396:[C4H4O2]+H+;87.0436:[C4H4O2+2H]+H+;105.0449:[C7H5O]+;107.0494:[C7H5O+H]+H+;108.0532:[C6H4NO+H]+H+;109.0653:[C7H8O]+H+;114.0428:[C8H6N-2H]+;114.0917:[C6H9NO+2H]+H+;119.0498:[C8H7O]+;121.0642:[C8H7O+H]+H+;133.053:[C8H7NO]+;134.0606:[C8H7NO]+H+;135.0689:[C8H8NO]+H+;136.0755:[C8H8NO+H]+H+;137.0788:[C7H11N2O-2H]+;146.0607:[C9H6NO+H]+H+;164.0718:[C9H11NO2-H]+;171.1123:[C8H13N2O2+H]+H+;175.1006:[C11H13NO]+;204.1383:[C12H15N2O]+H+;205.1432:[C12H15N2O+H]+H+;232.1346:[C14H17NO2]+H+;249.1604:[C14H20N2O2]+H+;250.1635:[C14H20N2O2+H]+H+ UHFFFAOYSA PHRFXSSBZJZJND 370.85976958980376 77.037_54.6;85.0396_26.6;87.0436_56.6;105.0449_54.6;107.0494_865.8;108.0532_46.0;109.0653_40.6;114.0428_93.2;114.0917_63.9;119.0498_86.6;121.0642_44.0;133.053_31.3;134.0606_33.3;135.0689_60.6;136.0755_999.0;137.0788_126.5;146.0607_55.9;164.0718_42.6;171.1123_186.5;175.1006_49.3;204.1383_406.3;205.1432_73.3;232.1346_63.9;249.1604_239.8;250.1635_31.3 25 33 430 430_CNP0185350 0.4295662537860516 0.7519640980955826 InChI=1S/C15H20N2O3/c1-5-20-15(18)14-12(9-17(2)3)11-8-10(19-4)6-7-13(11)16-14/h6-8,16H,5,9H2,1-4H3 2167.0;1785.0;1225.0;1325.0;1325.0;1225.0;1325.0;2449.0;1573.0;1773.0;1530.0;1572.0;1672.0;1772.0;2168.0;696.0;1529.0;1225.0;1325.0;348.0;448.0;1786.0;2067.0 2 77.037:[c]1[c][c][c][c][c]1;85.0396:[C]([C])OC([c])=O;87.0436:[C]([C])OC([c])=O;105.0449:[c]1[c]c([c][c][c]1)O[C];107.0494:[c]1[c]c([c][c][c]1)O[C];108.0532:[c]1[c]c([c][c][c]1)O[C];109.0653:[c]([C]N([C])[C])[c][c][n];119.0498:[c]1[c]c([c]c([c])[c]1)O[C];121.0642:[c]1[c]c([c]c([c])[c]1)O[C];133.053:[c]1[c]c([c]c([c][C])[c]1)O[C];134.0606:[c]1[c]c([c][c]c1n[c])O[C];135.0689:[c]1[c]c([c][c]c1n[c])O[C];136.0755:[c]1[c]c([c][c]c1n[c])O[C];137.0788:[C]([C])O[C][c][c][C]N([C])[C];146.0607:[c]1[c]c([c]c2[c][c]nc12)O[C];164.0718:[C]([C])OC(c1c([C])[c]c([c])n1)=O;171.1123:[C]([C])OC(c([c][C]N([C])[C])[n])=O;175.1006:[c]1[c]c([c]c([c][C]N([C])[C])[c]1)O[C];204.1383:[c]1[c]c([c]c2c([C]N([C])[C])[c]nc12)O[C];205.1432:[c]1[c]c([c]c2c([C]N([C])[C])[c]nc12)O[C];232.1346:[C]([C])OC([c]c([C]N([C])[C])c1[c][c][c][c][c]1)=O;249.1604:[C]([C])O[C]c1c([C]N([C])[C])c([c][c]O[C])c([c])n1;250.1635:[C]([C])O[C]c1c([C]N([C])[C])c([c][c]O[C])c([c])n1 276.1473925 CNP0168896 C15H20N2O3 77.037:[C6H2+2H]+H+;85.0396:[C4H5O2]+;87.0436:[C4H5O2+H]+H+;105.0449:[C7H6O-H]+;107.0494:[C7H6O]+H+;108.0532:[C7H6O+H]+H+;109.0653:[C6H9N2]+;119.0498:[C8H6O]+H+;121.0642:[C8H6O+2H]+H+;133.053:[C9H8O]+H+;134.0606:[C8H7NO]+H+;135.0689:[C8H7NO+H]+H+;136.0755:[C8H7NO+2H]+H+;137.0788:[C8H13NO-2H]+;146.0607:[C9H7NO]+H+;164.0718:[C9H9NO2]+H+;171.1123:[C8H14N2O2]+H+;175.1006:[C11H14NO-H]+;204.1383:[C12H15N2O]+H+;205.1432:[C12H15N2O+H]+H+;232.1346:[C14H15NO2+2H]+H+;249.1604:[C14H19N2O2+H]+H+;250.1635:[C14H19N2O2+2H]+H+ UHFFFAOYSA QLIOOHNAOUXZGF 345.5576891765583 77.037_54.6;85.0396_26.6;87.0436_56.6;105.0449_54.6;107.0494_865.8;108.0532_46.0;109.0653_40.6;119.0498_86.6;121.0642_44.0;133.053_31.3;134.0606_33.3;135.0689_60.6;136.0755_999.0;137.0788_126.5;146.0607_55.9;164.0718_42.6;171.1123_186.5;175.1006_49.3;204.1383_406.3;205.1432_73.3;232.1346_63.9;249.1604_239.8;250.1635_31.3 23 33 430 430_CNP0168896 0.41706931662128893 0.7412389170515558 InChI=1S/C15H20N2O3/c1-19-15-10-6-8-17(9-7-10)14(15)13(16-20-15)11-4-2-3-5-12(11)18/h2-5,10,13-14,16,18H,6-9H2,1H3 1570.0;808.0;1977.0;1366.0;1266.0;1213.0;753.0;653.0;753.0;1570.0;1670.0;1263.0;1263.0;1363.0;1587.0;1113.0;1406.0;1877.0;653.0;1349.0;1266.0;1266.0;1087.0;1324.0;2006.0 2 69.0711:[C][C][C][C][C];77.037:[c]1[c][c][c][c][c]1;79.054:[c]([c][c][c][C])[c];85.0396:[C]([C])[C](O[C])[O];87.0436:[C]([C])[C](O[C])[O];91.0543:[c]1[c][c]c([c][c]1)[C];105.0449:[c]1[c][c]c(c([c]1)[O])[C];107.0494:[c]1[c][c]c(c([c]1)[O])[C];108.0532:[c]1[c][c]c(c([c]1)[O])[C];119.0498:[c]([c])c(c([c][c])[O])[C][C];121.0642:[c]([c])c(c([c][c])[O])[C][C];133.053:[c]1[c][c]c(c([c]1)[O])[C][C][N];134.0606:[c]1[c][c]c(c([c]1)[O])[C][C][N];135.0689:[c]1[c][c]c(c([c]1)[O])[C][C][N];136.0755:[c]([c])c(c([c][c])[O])[C]([C])[N];137.0788:[C]1[C][C]2[C][C]N1[C][C]2O[N];146.0607:[c]1[c][c]c(c([c]1)[O])[C][C][N][C];164.0718:[c]([c][c][c][C]1[C][C](O[C])O[N]1)[c];171.1123:[C]1[C][C]2[C][C]N1[C]C2(O[C])O[N];175.1006:[c]1[c][c]c(c([c]1)[O])[C][C]N([C])[C][C];204.1383:[c]1[c][c]c(c([c]1)[O])[C]([C]N([C][C])[C][C])[N];205.1432:[c]1[c][c]c(c([c]1)[O])[C]([C]N([C][C])[C][C])[N];232.1346:[c]1[c][c]c(c([c]1)[O])[C][C]2[C]([C]3[C][C]N2[C][C]3)[O];249.1604:[c]([c][c][c][C]1[C]2C([C]3[C][C]N2[C][C]3)(O[C])O[N]1)[c];250.1635:[c]([c])c(c([c])[C]([C]1[C]([C]2[C][C]N1[C][C]2)O[C])[N])[O] 276.1473925 CNP0361461 C15H20N2O3 69.0711:[C5H9]+;77.037:[C6H3+H]+H+;79.054:[C6H5+H]+H+;85.0396:[C4H6O2-H]+;87.0436:[C4H6O2]+H+;91.0543:[C7H4+2H]+H+;105.0449:[C7H6O-H]+;107.0494:[C7H6O]+H+;108.0532:[C7H6O+H]+H+;119.0498:[C8H7O]+;121.0642:[C8H7O+H]+H+;133.053:[C8H7NO]+;134.0606:[C8H7NO]+H+;135.0689:[C8H7NO+H]+H+;136.0755:[C8H8NO+H]+H+;137.0788:[C7H10N2O-H]+;146.0607:[C9H9NO-H]+;164.0718:[C9H10NO2]+;171.1123:[C8H14N2O2]+H+;175.1006:[C11H13NO]+;204.1383:[C12H16N2O]+;205.1432:[C12H16N2O]+H+;232.1346:[C14H15NO2+2H]+H+;249.1604:[C14H19N2O2+H]+H+;250.1635:[C14H19N2O2+2H]+H+ UHFFFAOYSA NQZFTYQRBZFXFE 340.6290379457877 69.0711_33.3;77.037_54.6;79.054_48.0;85.0396_26.6;87.0436_56.6;91.0543_306.4;105.0449_54.6;107.0494_865.8;108.0532_46.0;119.0498_86.6;121.0642_44.0;133.053_31.3;134.0606_33.3;135.0689_60.6;136.0755_999.0;137.0788_126.5;146.0607_55.9;164.0718_42.6;171.1123_186.5;175.1006_49.3;204.1383_406.3;205.1432_73.3;232.1346_63.9;249.1604_239.8;250.1635_31.3 25 33 430 430_CNP0361461 0.42268902209298187 0.7217560846555489 InChI=1S/C15H20N2O3/c1-9(2)7-17-14(15(18)19)12-8-16-13-5-4-10(20-3)6-11(12)13/h4-6,8-9,14,16-17H,7H2,1-3H3,(H,18,19) 1572.0;1630.0;796.0;896.0;1325.0;1225.0;1325.0;808.0;708.0;808.0;1573.0;1773.0;808.0;908.0;1224.0;1324.0;1585.0;348.0;1629.0;1729.0;1225.0;1572.0;1572.0;1685.0;2067.0;2167.0 2 77.037:[c]1[c]nc([c])[c]1;85.0396:[c]([c])[C]C(=O)[O];86.0963:[C]([C])([C])[C][N][C];87.0995:[C]([C])([C])[C][N][C];105.0449:[c]1[c]c([c][c][c]1)O[C];107.0494:[c]1[c]c([c][c][c]1)O[C];108.0532:[c]1[c]c([c][c][c]1)O[C];113.035:[c]1[c][c][c]c2[c][c]nc12;114.0428:[c]1[c][c][c]c2[c][c]nc12;114.0917:[C]([C])([C])[C][N][C][C]=O;119.0498:[c]1[c]c([c]c([c])[c]1)O[C];121.0642:[c]1[c]c([c]c([c])[c]1)O[C];133.053:[c]1[c]c([c]c2[c][c]nc12)[O];134.0606:[c]1[c]c([c]c2[c][c]nc12)[O];135.0689:[c]1[c]c([c][c]c1n[c])O[C];136.0755:[c]1[c]c([c][c]c1n[c])O[C];137.0788:[C]([C])([C])[C][N][C]([c][c])[C]=O;146.0607:[c]1[c]c([c]c2[c][c]nc12)O[C];149.0238:c1([c]nc([c])[c]1)[C](C(=O)[O])[N];164.0718:[c]([c])c1c([c])c([c]n1)[C]C(=O)[O];171.1123:[C]([C])([C])[C][N][C]([c][c][n])C(=O)[O];204.1383:[C]([C])([C])[C][N][C]c1[c]n[c]c1[c][c]O[C];205.1432:[C]([C])([C])[C][N][C]c1[c]n[c]c1[c][c]O[C];232.1346:[c]1[c]c([c]c([c][C]([C]=O)[N][C][C]([C])[C])[c]1)O[C];249.1604:[C]([C])([C])[C][N][C](c1[c]nc([c])c1[c][c]O[C])[C][O];250.1635:[C]([C])([C])[C][N][C](c1[c]nc([c])c1[c][c]O[C])[C][O] 276.1473925 CNP0168108 C15H20N2O3 77.037:[C5H3N]+;85.0396:[C4H3O2+H]+H+;86.0963:[C5H10N+H]+H+;87.0995:[C5H10N+2H]+H+;105.0449:[C7H6O-H]+;107.0494:[C7H6O]+H+;108.0532:[C7H6O+H]+H+;113.035:[C8H4N-H]+;114.0428:[C8H4N]+;114.0917:[C6H10NO+H]+H+;119.0498:[C8H6O]+H+;121.0642:[C8H6O+2H]+H+;133.053:[C8H5NO+H]+H+;134.0606:[C8H5NO+2H]+H+;135.0689:[C8H8NO]+H+;136.0755:[C8H8NO+H]+H+;137.0788:[C8H11NO]+;146.0607:[C9H8NO]+;149.0238:[C7H6N2O2-H]+;164.0718:[C9H7NO2+2H]+H+;171.1123:[C8H14N2O2]+H+;204.1383:[C12H16N2O]+;205.1432:[C12H16N2O]+H+;232.1346:[C14H16NO2+H]+H+;249.1604:[C14H19N2O2+H]+H+;250.1635:[C14H19N2O2+2H]+H+ UHFFFAOYSA SJPUITVJMZIIOZ 331.6758943603042 77.037_54.6;85.0396_26.6;86.0963_219.8;87.0995_61.3;105.0449_54.6;107.0494_865.8;108.0532_46.0;113.035_53.3;114.0428_93.2;114.0917_63.9;119.0498_86.6;121.0642_44.0;133.053_31.3;134.0606_33.3;135.0689_60.6;136.0755_999.0;137.0788_126.5;146.0607_55.9;149.0238_113.2;164.0718_42.6;171.1123_186.5;204.1383_406.3;205.1432_73.3;232.1346_63.9;249.1604_239.8;250.1635_31.3 26 33 430 430_CNP0168108 0.41706303256883387 0.7176245515105324 InChI=1S/C15H20N2O3/c1-16-14(18)13(10-11-6-3-2-4-7-11)17-9-5-8-12(17)15(19)20/h2-4,6-7,12-13H,5,8-10H2,1H3,(H,16,18)(H,19,20) 2167.0;348.0;448.0;753.0;653.0;348.0;1729.0;918.0;1729.0;1018.0;1529.0;896.0;710.0;1772.0;2077.0;796.0;1266.0;653.0;653.0;1356.0;1596.0 2 77.037:[c]1[c][c][c][c][c]1;79.054:[c]1[c][c][c][c][c]1;85.0396:[C]([C])[C]C(=O)[O];87.0436:[C]([C])[C]C(=O)[O];91.0543:[c]1[c][c][c]c([c]1)[C];108.0532:[c]([c])[C][C]C(=N[C])[O];133.053:[c]1[c][c][c]c([c]1)[C][C][C][O];134.0606:[c]([c])c([c])[C][C]C(=N[C])[O];135.0689:[c]1[c][c][c]c([c]1)[C][C][C][O];136.0755:[c]([c])c([c])[C][C]C(=N[C])[O];137.0788:[C]1[C][C]N([C]1)[C]C(=N[C])[O];146.0607:[c]1[c][c][c]c([c]1)[C][C]C(=[N])[O];164.0718:[C]1[C][C]N([C]1C(=O)[O])[C][C][c][c];167.0346:[c][C][C](C(=N[C])[O])[N][C]C(=O)[O];171.1123:[c]1[c][c][c]c([c]1)[C][C]N2[C][C][C][C]2;175.1006:[c]1[c][c][c]c([c]1)[C][C]([C][O])[N][C][C];204.1383:[c]1[c][c][c]c([c]1)[C][C](C(=N[C])[O])[N][C][C];205.1432:[c]1[c][c][c]c([c]1)[C][C](C(=N[C])[O])[N][C][C];232.1346:[c]1[c][c][c]c([c]1)[C][C]([C][O])N2[C][C][C][C]2[C][O];249.1604:[c]1[c][c][c]c([c]1)[C][C](C(=N[C])[O])[N][C]([C][C])[C][O];250.1635:[c]([c])c([c][c])[C][C](C(=N[C])[O])N1[C][C][C][C]1[C][O] 276.1473925 CNP0342131 C15H20N2O3 77.037:[C6H5]+;79.054:[C6H5+H]+H+;85.0396:[C4H6O2-H]+;87.0436:[C4H6O2]+H+;91.0543:[C7H7]+;108.0532:[C6H8NO-2H]+;133.053:[C9H9O]+;134.0606:[C8H10NO-2H]+;135.0689:[C9H9O+H]+H+;136.0755:[C8H10NO]+;137.0788:[C7H11N2O-2H]+;146.0607:[C9H9NO-H]+;164.0718:[C9H12NO2-2H]+;167.0346:[C7H9N2O3-2H]+;171.1123:[C12H14N-H]+;175.1006:[C11H12NO]+H+;204.1383:[C12H16N2O]+;205.1432:[C12H16N2O]+H+;232.1346:[C14H17NO2]+H+;249.1604:[C14H18N2O2+2H]+H+;250.1635:[C14H19N2O2+2H]+H+ UHFFFAOYSA LPPGBMFPKZYBQF 329.77728902799646 77.037_54.6;79.054_48.0;85.0396_26.6;87.0436_56.6;91.0543_306.4;108.0532_46.0;133.053_31.3;134.0606_33.3;135.0689_60.6;136.0755_999.0;137.0788_126.5;146.0607_55.9;164.0718_42.6;167.0346_34.0;171.1123_186.5;175.1006_49.3;204.1383_406.3;205.1432_73.3;232.1346_63.9;249.1604_239.8;250.1635_31.3 21 33 430 430_CNP0342131 0.4690731975053035 0.6323656727081672 InChI=1S/C15H20N2O3/c1-11-3-2-4-14(16-11)20-13-9-17(7-8-19-10-13)15(18)12-5-6-12/h2-4,12-13H,5-10H2,1H3 2144.0;708.0;1586.0;1213.0;1013.0;2122.0;1922.0;360.0;1890.0;1604.0;1113.0;753.0;653.0;653.0;753.0;765.0;1773.0;1729.0;1496.0;1596.0;1596.0 2 77.037:[c]1[c][c][c]n[c]1;79.054:[c]([c][c][c])[c][C];85.0396:[C]([C])([C]O[C])[O];87.0436:[C]([C])([C]O[C])[O];105.0449:[c]([c][c][c]O[C])[c][C];107.0494:[c]([c][c][c]O[C])[c][C];108.0532:[c]1[c][c]c(nc1[C])[O];109.0653:[c][c][c][c]O[C]([C])[C];114.0917:[C][C]N([C])C([C][C])=O;133.053:[c]1[c][c]c(n[c]1)O[C]([C])[C];134.0606:[c]1[c][c]c(nc1[C])O[C][C];135.0689:[c]1[c][c]c(nc1[C])O[C][C];136.0755:[c]1[c][c]c(nc1[C])O[C][C];137.0788:[c]1[c][c]c(nc1[C])O[C][C];164.0718:[c]1[c][c]c(nc1[C])O[C]([C])[C][O];167.0346:[C]1[C]N([C][C]([C]O1)O[c][n])[C]=O;171.1123:[C]1[C][N][C][C]([C]O1)O[c]n[c][C];204.1383:[c]1[c][c]c(nc1[C])O[C][C][N][C][C]2[C][C]2;205.1432:[c]1[c][c]c(nc1[C])O[C][C][N][C][C]2[C][C]2;249.1604:[c]1[c][c]c(nc1[C])O[C]([C][N][C][C]2[C][C]2)[C]O[C];250.1635:[C]1[C][C]1C(N([C][C])[C][C]([C])Oc([c])nc([C])[c])=O 276.1473925 CNP0346595 C15H20N2O3 77.037:[C5H3N]+;79.054:[C6H6]+H+;85.0396:[C4H7O2-2H]+;87.0436:[C4H7O2]+;105.0449:[C7H7O-2H]+;107.0494:[C7H7O]+;108.0532:[C6H6NO]+;109.0653:[C7H8O]+H+;114.0917:[C6H9NO+2H]+H+;133.053:[C8H8NO-H]+;134.0606:[C8H9NO-H]+;135.0689:[C8H9NO]+;136.0755:[C8H9NO]+H+;137.0788:[C8H9NO+H]+H+;164.0718:[C9H11NO2-H]+;167.0346:[C7H9N2O3-2H]+;171.1123:[C8H12N2O2+2H]+H+;204.1383:[C12H14N2O+H]+H+;205.1432:[C12H14N2O+2H]+H+;249.1604:[C14H18N2O2+2H]+H+;250.1635:[C14H19N2O2+2H]+H+ UHFFFAOYSA UYUDZKIOPRSYHW 290.59741167036145 77.037_54.6;79.054_48.0;85.0396_26.6;87.0436_56.6;105.0449_54.6;107.0494_865.8;108.0532_46.0;109.0653_40.6;114.0917_63.9;133.053_31.3;134.0606_33.3;135.0689_60.6;136.0755_999.0;137.0788_126.5;164.0718_42.6;167.0346_34.0;171.1123_186.5;204.1383_406.3;205.1432_73.3;249.1604_239.8;250.1635_31.3 21 33 430 430_CNP0346595 0.38567584073350275 0.6282008407239371 InChI=1S/C13H17N5O2/c1-8(2)18-7-9(19)5-11(18)13-16-12(17-20-13)10-6-14-3-4-15-10/h3-4,6,8-9,11,19H,5,7H2,1-2H3/p+1 2452.0;2782.0;1101.0;1201.0;1220.0;1320.0;2152.0;2782.0;696.0;1704.0;1904.0;1698.0;1798.0;1898.0;1780.0;1680.0;2003.0;2035.0;1244.0;1220.0;2152.0;2203.0;1585.0;2203.0;2546.0 2 77.037:[c]([c])nc([c])-[c];85.0396:[c]([c][n+])-[c]no;86.0963:[C]([C])([C])[N][C][C];87.0995:[C]([C])([C])[N][C][C];107.0494:[c]1[c][n+][c]c(-[c][n])n1;108.0532:[c]1[c][n+][c]c(-[c][n])n1;109.0653:[C]([C])([C])N([C])[C][c][n];113.035:c([c][n+])(-c([n])no)[n];114.0917:[C]([C])N1[C][C]([C][C]1)[O];119.0498:[c]1[c][n+][c]c(-[c]n[c])n1;121.0642:[c]1[c][n+][c]c(-[c]n[c])n1;133.053:[c]1[c][n+][c]c(-c(n[c])[n])n1;134.0606:[c]1[c][n+][c]c(-c(n[c])[n])n1;135.0689:[c]1[c][n+][c]c(-c(n[c])[n])n1;136.0755:[C]([C])([C])N1[C][C][C][C]1[c]o;137.0788:[C]([C])([C])N1[C][C][C][C]1[c]o;146.0607:[c]1[c][n+][c]c(-c(n[c][C])[n])n1;149.0238:[C]([C][C]c1nc(-[c])no1)([C])[O];164.0718:[C]([C])([C])N([C])[C]([C])c1n[c]no1;171.1123:[C]([C])([C])N1[C][C]([C][C]1c([n])o)[O];204.1383:[c]1[c][n+][c]c(-[c]n[c][C]N([C])[C]([C])[C])n1;205.1432:[c]1[c][n+][c]c(-c(n[c][C][N][C]([C])[C])[n])n1;232.1346:[C]([C])([C])N1[C][C][C][C]1c2nc(-[c][c][n+][c])no2;249.1604:[c]1[c][n+][c]c(-c(n[c][C]([C][C][O])[N][C]([C])[C])[n])n1;250.1635:[c][c][n+][c][c]-[c]nc([C]1[C][C]([C]N1[C]([C])[C])[O])o 276.14550123609 CNP0038671 C13H18N5O2+ 77.037:[C5H3N]+;85.0396:[C3H2N2O+2H]+H+;86.0963:[C5H10N+H]+H+;87.0995:[C5H10N+2H]+H+;107.0494:[C5H4N3]+H+;108.0532:[C5H4N3+H]+H+;109.0653:[C6H10N2-H]+;113.035:[C3H2N4O+2H]+H+;114.0917:[C6H11NO]+H+;119.0498:[C6H4N3]+H+;121.0642:[C6H4N3+2H]+H+;133.053:[C6H4N4]+H+;134.0606:[C6H4N4+H]+H+;135.0689:[C6H4N4+2H]+H+;136.0755:[C8H12NO-2H]+;137.0788:[C8H12NO-H]+;146.0607:[C7H5N4]+H+;149.0238:[C7H7N2O2-2H]+;164.0718:[C8H12N3O-2H]+;171.1123:[C8H14N2O2]+H+;204.1383:[C11H14N4+H]+H+;205.1432:[C10H12N5+2H]+H+;232.1346:[C12H15N4O]+H+;249.1604:[C12H16N5O+2H]+H+;250.1635:[C13H18N3O2+H]+H+ UHFFFAOYSA XRXBVDYQWRZYAU 288.6835041847194 77.037_54.6;85.0396_26.6;86.0963_219.8;87.0995_61.3;107.0494_865.8;108.0532_46.0;109.0653_40.6;113.035_53.3;114.0917_63.9;119.0498_86.6;121.0642_44.0;133.053_31.3;134.0606_33.3;135.0689_60.6;136.0755_999.0;137.0788_126.5;146.0607_55.9;149.0238_113.2;164.0718_42.6;171.1123_186.5;204.1383_406.3;205.1432_73.3;232.1346_63.9;249.1604_239.8;250.1635_31.3 25 33 430 430_CNP0038671 0.3818502839347364 0.6093079349278699 InChI=1S/C15H20N2O3/c18-15(12-3-1-4-12)17-7-8-19-11-14(10-17)20-13-5-2-6-16-9-13/h2,5-6,9,12,14H,1,3-4,7-8,10-11H2 1148.0;2144.0;460.0;1213.0;1013.0;1990.0;696.0;1890.0;1561.0;2091.0;1891.0;765.0;665.0;665.0;765.0;753.0;1496.0;1596.0;2045.0;1596.0 2 69.0711:[C]1[C][C][C]1[C];77.037:[c]1[c][c]n[c][c]1;85.0396:[C]([C])([C]O[C])[O];87.0436:[C]([C])([C]O[C])[O];107.0494:[c]([c])c([c])O[C]([C])[C];108.0532:[c]1[c][c]n[c]c1O[C];109.0653:[c]([c])c([c])O[C]([C])[C];114.0917:[C][C][N]C([C]([C])[C])=O;119.0498:[c]([c][c])c([c])O[C]([C])[C];121.0642:[c]([c][c])c([c])O[C]([C])[C];134.0606:[c]1[c][c]n[c]c1O[C]([C])[C];135.0689:[c]1[c][c]n[c]c1O[C]([C])[C];136.0755:[c]1[c][c]n[c]c1O[C]([C])[C];137.0788:[c]1[c][c]n[c]c1O[C]([C])[C];164.0718:[c]1[c][c]n[c]c1O[C]([C])[C]O[C];204.1383:[C]1[C][C][C]1[C][N][C][C]Oc2[c][c][c]n[c]2;205.1432:[C]1[C][C][C]1[C][N][C][C]Oc2[c][c][c]n[c]2;232.1346:[C]1[C][C][C]1C(N([C][C])[C][C]([C])Oc([c][c])[c])=O;249.1604:[C]1[C][C][C]1[C][N][C][C]([C]O[C])Oc2[c][c][c]n[c]2;250.1635:[C]1[C][C][C]1C(N([C][C])[C][C]([C])Oc([c])[c]n[c])=O 276.1473925 CNP0177448 C15H20N2O3 69.0711:[C5H7+H]+H+;77.037:[C5H4N-H]+;85.0396:[C4H7O2-2H]+;87.0436:[C4H7O2]+;107.0494:[C7H8O-H]+;108.0532:[C6H5NO]+H+;109.0653:[C7H8O]+H+;114.0917:[C6H9NO+2H]+H+;119.0498:[C8H9O-2H]+;121.0642:[C8H9O]+;134.0606:[C8H9NO-H]+;135.0689:[C8H9NO]+;136.0755:[C8H9NO]+H+;137.0788:[C8H9NO+H]+H+;164.0718:[C9H11NO2-H]+;204.1383:[C12H14N2O+H]+H+;205.1432:[C12H14N2O+2H]+H+;232.1346:[C14H19NO2-H]+;249.1604:[C14H18N2O2+2H]+H+;250.1635:[C14H19N2O2+2H]+H+ UHFFFAOYSA ABUULDXXUBPNCJ 280.0014555533371 69.0711_33.3;77.037_54.6;85.0396_26.6;87.0436_56.6;107.0494_865.8;108.0532_46.0;109.0653_40.6;114.0917_63.9;119.0498_86.6;121.0642_44.0;134.0606_33.3;135.0689_60.6;136.0755_999.0;137.0788_126.5;164.0718_42.6;204.1383_406.3;205.1432_73.3;232.1346_63.9;249.1604_239.8;250.1635_31.3 20 33 430 430_CNP0177448 0.37930754281349655 0.5917964097710138 InChI=1S/C15H20N2O3/c18-15-10-20-14-9-16(7-12-2-1-5-19-12)8-13(14)17(15)6-11-3-4-11/h1-2,5,11,13-14H,3-4,6-10H2 753.0;2296.0;1306.0;1506.0;753.0;1101.0;1518.0;1418.0;1318.0;1318.0;1416.0;765.0;896.0;1318.0;1318.0;653.0 2 77.037:[c]([c][c])[c][C][N];85.0396:[C]([C])O[C][C]=O;87.0436:[C]([C])O[C][C]=O;108.0532:[c]1[c][c]oc1[C][N][C];114.0917:[C]1[C]N([C])[C][C]1O[C];133.053:[c]1[c][c]oc1[C][N][C][C][C];134.0606:[c]1[c][c]oc1[C][N][C][C][C];135.0689:[c]1[c][c]oc1[C][N][C][C][C];136.0755:[c]1[c][c]oc1[C][N][C][C][C];137.0788:[C]1[C][C]1[C]N([C][C])C([C])=O;164.0718:[c]1[c][c]oc1[C]N2[C][C][C]([C]2)[O];171.1123:[C]12[C]N([C])[C][C]1O[C]C(N2[C])=O;204.1383:[c]1[c][c]oc1[C][N][C][C][C][N][C][C]2[C][C]2;205.1432:[c]1[c][c]oc1[C][N][C][C][C][N][C][C]2[C][C]2;249.1604:[c]1[c][c]oc1[C]N2[C][C]([C]([C]2)O[C])[N][C][C]3[C][C]3;250.1635:[c]1[c][c]oc1[C]N2[C][C]([C]([C]2)O[C])[N][C][C]3[C][C]3 276.1473925 CNP0004538 C15H20N2O3 77.037:[C5H5N-2H]+;85.0396:[C4H4O2]+H+;87.0436:[C4H4O2+2H]+H+;108.0532:[C6H7NO-H]+;114.0917:[C6H10NO+H]+H+;133.053:[C8H9NO-2H]+;134.0606:[C8H9NO-H]+;135.0689:[C8H9NO]+;136.0755:[C8H9NO]+H+;137.0788:[C8H11NO]+;164.0718:[C9H11NO2-H]+;171.1123:[C8H12N2O2+2H]+H+;204.1383:[C12H16N2O]+;205.1432:[C12H16N2O]+H+;249.1604:[C14H20N2O2]+H+;250.1635:[C14H20N2O2+H]+H+ UHFFFAOYSA YKBNYOUDBSVBCE 271.9542067784479 77.037_54.6;85.0396_26.6;87.0436_56.6;108.0532_46.0;114.0917_63.9;133.053_31.3;134.0606_33.3;135.0689_60.6;136.0755_999.0;137.0788_126.5;164.0718_42.6;171.1123_186.5;204.1383_406.3;205.1432_73.3;249.1604_239.8;250.1635_31.3 16 33 430 430_CNP0004538 0.3778511417340352 0.5729862199584009 InChI=1S/C15H20N2O3/c1-14(2)10-9(11(18)15(3,4)12(14)19)8-6-5-7-17(8)13(20)16-10/h8H,5-7H2,1-4H3,(H,16,20) 796.0;1670.0;1144.0;1814.0;1614.0;1713.0;1613.0;1056.0;696.0;1596.0;1492.0;653.0;1406.0;1306.0;710.0;696.0 2 69.0711:[C]([C][C])[C][C];85.0396:[C]([C])([C]=O)[C]=O;105.0449:[C]1[C][C][N][C]1[C]=[C][N];107.0494:[C]1[C][C][N][C]1[C]=[C][N];108.0532:[C]([C])[N][C]([C])[C][C]=O;109.0653:[C]([C])[C]C([C]([C])[C])=O;119.0498:[C]1[C][C]N2[C]1[C]=[C]N=[C]2;137.0788:[C]1[C][C]N2[C]1[C]=[C]N=C2[O];146.0607:[C]1=[C][C]C([C])([C])C(C1([C])[C])=O;149.0238:[C]1([C])C(=[C]N=C(N1[C])[O])[C]=O;164.0718:[C]1=[C]C(C([C])([C])C(C1([C])[C])=O)=O;204.1383:[C]1[C][C][N][C]1[C]=[C]C([C])([C])C([C]([C])[C])=O;205.1432:[C]1[C][C][N][C]1[C]=[C]C([C])([C])C([C]([C])[C])=O;232.1346:[C]1[C][C][N][C]1C2=[C]C([C])([C])C(C([C])([C])C2=O)=O;249.1604:[C]1[C][C]N2[C]1[C]=C(C([C])([C])C([C]([C])[C])=O)N=C2[O];250.1635:[C]1[C][C]N2[C]1[C]=C(C([C])([C])C([C]([C])[C])=O)N=C2[O] 276.1473925 CNP0155692 C15H20N2O3 69.0711:[C5H7+H]+H+;85.0396:[C4H3O2+H]+H+;105.0449:[C6H7N2-2H]+;107.0494:[C6H7N2]+;108.0532:[C6H7NO-H]+;109.0653:[C7H9O]+;119.0498:[C7H6N2]+H+;137.0788:[C7H8N2O]+H+;146.0607:[C10H12O-2H]+;149.0238:[C7H6N2O2-H]+;164.0718:[C10H12O2]+;204.1383:[C13H19NO-H]+;205.1432:[C13H19NO]+;232.1346:[C14H19NO2-H]+;249.1604:[C14H20N2O2]+H+;250.1635:[C14H20N2O2+H]+H+ UHFFFAOYSA MAZXYFMVLOYDAE 263.3101694619313 69.0711_33.3;85.0396_26.6;105.0449_54.6;107.0494_865.8;108.0532_46.0;109.0653_40.6;119.0498_86.6;137.0788_126.5;146.0607_55.9;149.0238_113.2;164.0718_42.6;204.1383_406.3;205.1432_73.3;232.1346_63.9;249.1604_239.8;250.1635_31.3 16 33 430 430_CNP0155692 0.3715554968670659 0.5540230867015384 InChI=1S/C15H20N2O3/c1-9(2)13(15(19)20)17-14(18)12-7-10-5-3-4-6-11(10)8-16-12/h3-6,9,12-13,16H,7-8H2,1-2H3,(H,17,18)(H,19,20) 2167.0;696.0;1529.0;753.0;653.0;653.0;1201.0;1266.0;1937.0;1466.0;1837.0;1529.0;958.0;1213.0;1572.0;1572.0;1396.0;1596.0 2 77.037:[c]1[c][c][c][c][c]1;79.054:[c]([c][c])[c][c][C];85.0396:[C]([C])[C]C(=O)[O];87.0436:[C]([C])[C]C(=O)[O];91.0543:[c]1[c][c][c]c([c]1)[C];108.0532:[C]([C])([C])[C]N=C([C])[O];133.053:[c]1[c][c]c([C][C][C][O])[c][c]1;134.0606:[c]([c])c1[C][N][C]([C][c]1)[C][O];135.0689:[c]1[c][c]c([C][C][C][O])[c][c]1;136.0755:[c]([c])c1[C][N][C]([C][c]1)[C][O];137.0788:c1([c])[C][C](C(=[N])[O])[N][C][c]1;146.0607:[c]1[c][c]c([C][C]C(=[N])[O])[c][c]1;171.1123:[C]([C])([C])[C](C(=O)[O])N=[C][C]([C])[N];204.1383:[c]([c])c1[C][N][C]([C][c]1)C(=N[C][C]([C])[C])[O];205.1432:[c]([c])c1[C][N][C]([C][c]1)C(=N[C][C]([C])[C])[O];232.1346:[c]1[c][c]c([C][C]C(=N[C]([C]([C])[C])[C][O])[O])[c][c]1;249.1604:[c]1[c][c]c([C][C](C(=N[C]([C]([C])[C])[C][O])[O])[N])[c][c]1;250.1635:[c]([c])c1[C][N][C]([C]c1[c])C(=N[C]([C]([C])[C])[C][O])[O] 276.1473925 CNP0233350 C15H20N2O3 77.037:[C6H4]+H+;79.054:[C6H6]+H+;85.0396:[C4H6O2-H]+;87.0436:[C4H6O2]+H+;91.0543:[C7H6]+H+;108.0532:[C6H8NO-2H]+;133.053:[C9H8O]+H+;134.0606:[C8H9NO-H]+;135.0689:[C9H8O+2H]+H+;136.0755:[C8H9NO]+H+;137.0788:[C7H8N2O]+H+;146.0607:[C9H8NO]+;171.1123:[C8H12N2O2+2H]+H+;204.1383:[C12H16N2O]+;205.1432:[C12H16N2O]+H+;232.1346:[C14H17NO2]+H+;249.1604:[C14H18N2O2+2H]+H+;250.1635:[C14H19N2O2+2H]+H+ UHFFFAOYSA KQLYNTGVFIMIPD 254.595848493172 77.037_54.6;79.054_48.0;85.0396_26.6;87.0436_56.6;91.0543_306.4;108.0532_46.0;133.053_31.3;134.0606_33.3;135.0689_60.6;136.0755_999.0;137.0788_126.5;146.0607_55.9;171.1123_186.5;204.1383_406.3;205.1432_73.3;232.1346_63.9;249.1604_239.8;250.1635_31.3 18 33 430 430_CNP0233350 0.4377348809374867 0.5429525993409646 InChI=1S/C15H20N2O3/c1-10(2)13(14(18)19)16-15(20)17-8-7-11-5-3-4-6-12(11)9-17/h3-6,10,13H,7-9H2,1-2H3,(H,16,20)(H,18,19) 2167.0;2034.0;696.0;1529.0;753.0;653.0;653.0;1937.0;1266.0;1266.0;1366.0;1466.0;1529.0;1158.0;1213.0;1101.0;1201.0;1596.0 2 69.0711:[C][C][c][c][C];77.037:[c]1[c][c][c][c][c]1;79.054:[c]([c][c])[c][c][C];85.0396:[C]([C])[C]C(=O)[O];87.0436:[C]([C])[C]C(=O)[O];91.0543:[c]1[c][c][c]c([c]1)[C];108.0532:[C]1[C][c][c][C]N1[C][O];133.053:[c]1[c][c][c]c([c]1)[C][N][C][O];134.0606:[c]1[c][c][c]c([c]1)[C][N][C][O];135.0689:[c]1[c][c][c]c([c]1)[C][N][C][O];136.0755:[c]1[c][c][c]c([c]1)[C][N][C][O];137.0788:[C]1[C]c([c])[c][C]N1C(=[N])[O];146.0607:[C]([C])[C](C(=O)[O])N=C([N])[O];171.1123:[C]([C])[N]C(=N[C]([C]([C])[C])[C]=O)[O];204.1383:[c]1[c][c][c]c([c]1)[C][N]C(=N[C][C]([C])[C])[O];205.1432:[c]1[c][c][c]c([c]1)[C][N]C(=N[C][C]([C])[C])[O];249.1604:[c]1[c][c]c([C])c([c]1)[C][N]C(=N[C]([C]([C])[C])[C][O])[O];250.1635:[c]([c])c1[C]N([C][C]c1[c])C(=N[C]([C]([C])[C])[C][O])[O] 276.1473925 CNP0394137 C15H20N2O3 69.0711:[C5H6+2H]+H+;77.037:[C6H4]+H+;79.054:[C6H6]+H+;85.0396:[C4H6O2-H]+;87.0436:[C4H6O2]+H+;91.0543:[C7H6]+H+;108.0532:[C6H7NO-H]+;133.053:[C8H7NO]+;134.0606:[C8H7NO]+H+;135.0689:[C8H7NO+H]+H+;136.0755:[C8H7NO+2H]+H+;137.0788:[C7H8N2O]+H+;146.0607:[C5H7N2O3+2H]+H+;171.1123:[C8H12N2O2+2H]+H+;204.1383:[C12H14N2O+H]+H+;205.1432:[C12H14N2O+2H]+H+;249.1604:[C14H18N2O2+2H]+H+;250.1635:[C14H19N2O2+2H]+H+ UHFFFAOYSA WGVTZUVFPDNJJE 249.5085151483133 69.0711_33.3;77.037_54.6;79.054_48.0;85.0396_26.6;87.0436_56.6;91.0543_306.4;108.0532_46.0;133.053_31.3;134.0606_33.3;135.0689_60.6;136.0755_999.0;137.0788_126.5;146.0607_55.9;171.1123_186.5;204.1383_406.3;205.1432_73.3;249.1604_239.8;250.1635_31.3 18 33 430 430_CNP0394137 0.3814828328056746 0.539372592315883 InChI=1S/C15H20N2O3/c18-12-7-11(10-5-2-6-16-8-10)13(14(12)19)17-15(20)9-3-1-4-9/h2,5-6,8-9,11-14,18-19H,1,3-4,7H2,(H,17,20) 448.0;2022.0;1201.0;1001.0;1922.0;2020.0;1256.0;1244.0;1922.0;1101.0;796.0;696.0;696.0;796.0;1056.0;796.0;2020.0;796.0;1592.0;1585.0 2 77.037:[c]1[c][c]n[c][c]1;79.054:[c]([c][c])c([c])[C];85.0396:[C]([C])([C]([C])[O])[O];87.0436:[C]([C])([C]([C])[O])[O];91.0543:[c]([c][c])c([c])[C][C];108.0532:[c]([c]n[c])[C][C][C][O];114.0428:[c]1[c][c]n[c]c1[C][C][C];119.0498:[C]([C][O])([C]N=[C][O])[O];121.0642:[c]([c][c])c([c])[C][C][C][O];133.053:[c]1[c][c]n[c]c1[C][C][C][O];134.0606:[c]1[c][c]n[c]c1[C][C][C][O];135.0689:[c]1[c][c]n[c]c1[C][C][C][O];136.0755:[c]1[c][c]n[c]c1[C][C][C][O];137.0788:[c]1[c][c]n[c]c1[C][C][C][O];146.0607:[c]1[c][c]n[c]c1[C][C][C][C][O];164.0718:[c]1[c][c]n[c]c1[C][C][C]([C][O])[O];175.1006:[C]1[C][C][C]1C(=N[C][C]([C])[c][c][c])[O];204.1383:[C]1[C][C][C]1C(=N[C][C]c2[c][c][c]n[c]2)[O];205.1432:[c]1[c][c]n[c]c1[C]([C])[C]N=C([C]([C])[C])[O];232.1346:[C]1[C][C][C]1C(=N[C]2[C]([C][C][C]2[O])c([c][c])[c])[O] 276.1473925 CNP0252426 C15H20N2O3 77.037:[C5H4N-H]+;79.054:[C6H5+H]+H+;85.0396:[C4H7O2-2H]+;87.0436:[C4H7O2]+;91.0543:[C7H7]+;108.0532:[C6H7NO-H]+;114.0428:[C8H6N-2H]+;119.0498:[C4H6NO3+2H]+H+;121.0642:[C8H9O]+;133.053:[C8H8NO-H]+;134.0606:[C8H9NO-H]+;135.0689:[C8H9NO]+;136.0755:[C8H9NO]+H+;137.0788:[C8H9NO+H]+H+;146.0607:[C9H8NO]+;164.0718:[C9H11NO2-H]+;175.1006:[C11H14NO-H]+;204.1383:[C12H14N2O+H]+H+;205.1432:[C12H14N2O+2H]+H+;232.1346:[C14H17NO2]+H+ UHFFFAOYSA PWCOIPGBTUISGF 247.86335820803373 77.037_54.6;79.054_48.0;85.0396_26.6;87.0436_56.6;91.0543_306.4;108.0532_46.0;114.0428_93.2;119.0498_86.6;121.0642_44.0;133.053_31.3;134.0606_33.3;135.0689_60.6;136.0755_999.0;137.0788_126.5;146.0607_55.9;164.0718_42.6;175.1006_49.3;204.1383_406.3;205.1432_73.3;232.1346_63.9 20 33 430 430_CNP0252426 0.42177864569274875 0.5183813767729873 InChI=1S/C15H20N2O3/c1-9(2)16-15(18)11-8-10-12(19-4)6-7-13(20-5)14(10)17(11)3/h6-9H,1-5H3,(H,16,18) 2167.0;1672.0;1530.0;1585.0;1785.0;1629.0;2168.0;1685.0;1585.0;1572.0;1572.0;1672.0;1772.0;1585.0;1325.0;1784.0;1967.0;1969.0;2067.0 2 77.037:[c]1[c][c]n([C])[c]1;85.0396:C([c]n[C])([N])=O;105.0449:[c]1[c][c][c][c]c1O[C];107.0494:[c]1[c][c][c][c]c1O[C];108.0532:[c]1[c]c([C]=O)n([C])[c]1;109.0653:[C]([C])([C])[N][C][c]n[C];119.0498:[c]1[c][c]c([c])[c]c1O[C];133.053:[c]1[c][c][c]c(c1O[C])n[C];134.0606:[c]1[c][c]n([C])c1c([c])O[C];135.0689:[c]1[c][c]n([C])c1c([c])O[C];136.0755:[c]1[c][c]n([C])c1c([c])O[C];137.0788:[c]1[c][c]n([C])c1c([c])O[C];146.0607:[c]1[c][c]c([c])c(c1O[C])n[C];164.0718:[c]1[c]c([c]c(c1O[C])n[C])O[C];204.1383:[c]([c])[c]c1[c][c]c(C([N][C]([C])[C])=O)n1[C];205.1432:[C]([C])([C])[N][C]c1[c][c]c(c([c])O[C])n1[C];232.1346:[c]1[c]c(c([c][c][C][N][C]([C])[C])[c]c1O[C])O[C];249.1604:[C]([C])([C])[N][C]c1[c]c([c]O[C])c(c([c])O[C])n1[C];250.1635:[C]([C])([C])[N][C]c1[c]c([c]O[C])c(c([c])O[C])n1[C] 276.1473925 CNP0399116 C15H20N2O3 77.037:[C5H4N-H]+;85.0396:[C3H4N2O]+H+;105.0449:[C7H4O]+H+;107.0494:[C7H4O+2H]+H+;108.0532:[C6H4NO+H]+H+;109.0653:[C6H11N2-2H]+;119.0498:[C8H5O+H]+H+;133.053:[C8H7NO]+;134.0606:[C8H8NO]+;135.0689:[C8H8NO]+H+;136.0755:[C8H8NO+H]+H+;137.0788:[C8H8NO+2H]+H+;146.0607:[C9H8NO]+;164.0718:[C9H11NO2-H]+;204.1383:[C12H13N2O+2H]+H+;205.1432:[C12H16N2O]+H+;232.1346:[C14H17NO2]+H+;249.1604:[C14H19N2O2+H]+H+;250.1635:[C14H19N2O2+2H]+H+ UHFFFAOYSA RCITWNVKISEPJV 238.2170520155165 77.037_54.6;85.0396_26.6;105.0449_54.6;107.0494_865.8;108.0532_46.0;109.0653_40.6;119.0498_86.6;133.053_31.3;134.0606_33.3;135.0689_60.6;136.0755_999.0;137.0788_126.5;146.0607_55.9;164.0718_42.6;204.1383_406.3;205.1432_73.3;232.1346_63.9;249.1604_239.8;250.1635_31.3 19 33 430 430_CNP0399116 0.36175588654264723 0.4848226774241798 InChI=1S/C15H20N2O3/c1-20-14(18)13(11-12-7-3-2-4-8-12)16-15(19)17-9-5-6-10-17/h2-4,7-8,13H,5-6,9-11H2,1H3,(H,16,19) 2167.0;348.0;448.0;753.0;653.0;348.0;765.0;753.0;305.0;1934.0;1191.0;1001.0;1101.0;1596.0 2 77.037:[c]1[c][c][c][c][c]1;79.054:[c]1[c][c][c][c][c]1;85.0396:[C]([C])C(=O)O[C];87.0436:[C]([C])C(=O)O[C];91.0543:[c]1[c][c][c]c([c]1)[C];133.053:[c]1[c][c][c]c([c]1)[C][C][C]=O;146.0607:[c]1[c][c][c]c([c]1)[C][C]N=[C][O];164.0718:[c]1[c][c][c]c([c]1)[C][C]C(=O)O[C];167.0346:[c]([c])[C][C](C(=O)O[C])N=C([N])[O];171.1123:[C]1[C][C]N([C]1)C(=N[C][C]O[C])[O];204.1383:[c]1[c][c][c]c([c]1)[C][C]N=C([N][C][C][C])[O];205.1432:[c]1[c][c][c]c([c]1)[C][C]N=C([N][C][C][C])[O];249.1604:[c]1[c][c][c]c([c]1)[C][C]([C]O[C])N=C([N][C][C][C])[O];250.1635:[C]1[C][C]N([C]1)C(=N[C]([C]c([c][c])[c][c])[C]O[C])[O] 276.1473925 CNP0204848 C15H20N2O3 77.037:[C6H5]+;79.054:[C6H5+H]+H+;85.0396:[C4H6O2-H]+;87.0436:[C4H6O2]+H+;91.0543:[C7H7]+;133.053:[C9H7O+H]+H+;146.0607:[C9H9NO-H]+;164.0718:[C10H11O2]+H+;167.0346:[C7H8N2O3-H]+;171.1123:[C8H13N2O2+H]+H+;204.1383:[C12H15N2O]+H+;205.1432:[C12H15N2O+H]+H+;249.1604:[C14H18N2O2+2H]+H+;250.1635:[C14H19N2O2+2H]+H+ UHFFFAOYSA OBSFQYXHSAQXDY 222.7954825175658 77.037_54.6;79.054_48.0;85.0396_26.6;87.0436_56.6;91.0543_306.4;133.053_31.3;146.0607_55.9;164.0718_42.6;167.0346_34.0;171.1123_186.5;204.1383_406.3;205.1432_73.3;249.1604_239.8;250.1635_31.3 14 33 430 430_CNP0204848 0.4011234392524038 0.3857766204885956 InChI=1S/C20H20O/c1-16(21)17-12-14-20(15-13-17,18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-12H,13-15H2,1H3 1144.0;1903.0;348.0;448.0;1144.0;796.0;2020.0;1508.0;796.0;1672.0;1572.0;1672.0;1772.0;1508.0;448.0;1639.0 2 69.0711:[C][C]=[C][C][C];77.037:[c]1[c][c][c][c][c]1;79.054:[c]1[c][c][c][c][c]1;91.0543:[c]1[c][c][c]c([c]1)[C];109.0653:[C][C]=C([C][C])C([C])=O;113.035:[c]1[c][c][c]c([c]1)[C][c][c];114.0428:[c]1[c][c][c]c([c]1)[C][C][C];121.0642:[C]1[C]=C([C][C][C]1)C([C])=O;133.053:[C]1[C]=C([C][C][C]1[c])C([C])=O;135.0689:[C]1[C]=C([C][C][C]1[c])C([C])=O;146.0607:[C]1[C]=C([C][C][C]1[c][c])C([C])=O;171.1123:[c]1[c][c][c]c([c]1)C2([C][C]=[C][C][C]2)[c];175.1006:[c]1[c][c][c]c([c]1)[C][C][C][C]C([C])=O;232.1346:[c]1[c][c][c]c([c]1)C2([C][C]=[C][C][C]2)c3[c][c][c][c][c]3;249.1604:[c]1[c][c][c]c([c]1)[C]([C][C]C(=[C])[C][C])c2[c][c][c][c][c]2;250.1635:[c]1[c][c][c]c([c]1)C([C])([C][C][C][C][C])c2[c][c][c][c][c]2 276.15141526 CNP0205907 C20H20O 69.0711:[C5H7+H]+H+;77.037:[C6H5]+;79.054:[C6H5+H]+H+;91.0543:[C7H5+H]+H+;109.0653:[C7H10O-H]+;113.035:[C9H6-H]+;114.0428:[C9H8-2H]+;121.0642:[C8H10O-H]+;133.053:[C9H10O-H]+;135.0689:[C9H10O]+H+;146.0607:[C10H11O-H]+;171.1123:[C13H12+2H]+H+;175.1006:[C12H12O+2H]+H+;232.1346:[C18H17-H]+;249.1604:[C19H18+2H]+H+;250.1635:[C19H19+2H]+H+ UHFFFAOYSA AIARTWKIHPHNOI 177.2798433488993 69.0711_33.3;77.037_54.6;79.054_48.0;91.0543_306.4;109.0653_40.6;113.035_53.3;114.0428_93.2;121.0642_44.0;133.053_31.3;135.0689_60.6;146.0607_55.9;171.1123_186.5;175.1006_49.3;232.1346_63.9;249.1604_239.8;250.1635_31.3 16 33 430 430_CNP0205907 0.32846060590103243 0.0374670822428756 InChI=1S/C12H23NO6/c1-11(2,8(16)10(18)19)5-13-9(17)7(15)12(3,4)6-14/h7-8,14-16H,5-6H2,1-4H3,(H,13,17)(H,18,19)/p-1 796.0;896.0;853.0 2 87.0436:[C]([C])([C][O])[C][O];105.0449:C([C]([C][C])[O])(=O)[O];114.0428:C([C]([C]([C])[C])[O])(=O)[O] 276.14526100391004 CNP0108760 C12H22NO6- 87.0436:[C4H8O2-H]+;105.0449:[C4H6O3+2H]+H+;114.0428:[C5H8O3-2H]+ UHFFFAOYSA HDNFTNXKXFLLNU 17.217628332025075 87.0436_56.6;105.0449_54.6;114.0428_93.2 3 33 430 430_CNP0108760 0.24959863952573383 1.0 InChI=1S/C16H17N3O2/c17-14(16(20)19-10-12-4-3-7-21-12)8-11-9-18-15-6-2-1-5-13(11)15/h1-7,9,14,18H,8,10,17H2,(H,19,20) 1773.0;1573.0;1573.0;1224.0;1772.0;1674.0;1574.0;1772.0;348.0;448.0;1573.0;1572.0;348.0;348.0;448.0;1572.0;653.0;348.0;348.0;448.0;348.0;1118.0;305.0 2 91.0554:[c]1[c][c]c([c])[c][c]1;102.0466:[c]1[c][c]c([c][C])[c][c]1;103.055:[c]1[c][c]c([c][C])[c][c]1;104.0574:[c]1[c][c][c]c([c]1)n[c];105.0448:c1([C][C][N])[c]n[c][c]1;114.0548:[c]1[c][c]c(c([C])[c])[c][c]1;115.0547:[c]1[c][c]c(c([C])[c])[c][c]1;115.0855:[c][C][C](C(=N[C])[O])[N];117.0573:[c]1[c][c]c2[c][c]nc2[c]1;118.0665:[c]1[c][c]c2[c][c]nc2[c]1;125.0709:[c]([C][C](C(=N[C])[O])[N])[c];128.0488:[c]([C]N=C([C][N])[O])o[c];130.0651:[c]1[c][c]c2c([C])[c]nc2[c]1;131.0683:[c]1[c][c]c2c([C])[c]nc2[c]1;132.0807:[c]1[c][c]c2c([C])[c]nc2[c]1;133.0843:[c]([c])c1[c]c([C][C][N])[c]n1;142.0637:[c]1[c][c]c2c([C][C])[c]nc2[c]1;153.0655:[c]1[c][c]oc1[C]N=C([C][N])[O];154.069:[c]1[c][c]oc1[C]N=C([C][N])[O];155.0816:[c]1[c][c]oc1[C]N=C([C][N])[O];159.0915:[c]1[c][c]c2c([C][C][N])[c]nc2[c]1;170.0609:[c]1[c][c]c2c([C][C][C][O])[c]nc2[c]1;267.114:[c]1[c][c]c2c([C][C]C(=N[C]c3[c][c][c]o3)[O])[c]nc2[c]1 283.132076784 CNP0353848 C16H17N3O2 91.0554:[C7H4+2H]+H+;102.0466:[C8H6]+;103.055:[C8H6]+H+;104.0574:[C7H6N]+;105.0448:[C6H7N2-2H]+;114.0548:[C9H7-H]+;115.0547:[C9H7]+;115.0855:[C5H8N2O+2H]+H+;117.0573:[C8H6N]+H+;118.0665:[C8H6N+H]+H+;125.0709:[C6H9N2O]+;128.0488:[C5H7N2O2]+H+;130.0651:[C9H8N]+;131.0683:[C9H8N]+H+;132.0807:[C9H8N+H]+H+;133.0843:[C8H9N2]+;142.0637:[C10H7N]+H+;153.0655:[C7H9N2O2]+;154.069:[C7H9N2O2]+H+;155.0816:[C7H9N2O2+H]+H+;159.0915:[C10H11N2]+;170.0609:[C11H10NO-2H]+;267.114:[C16H14N2O2]+H+ UHFFFAOYSA FQLXKOCHDBPFLL 143.9593791378713 91.0554_4.4;102.0466_3.4;103.055_27.1;104.0574_5.4;105.0448_3.3;114.0548_6.0;115.0547_3.7;115.0855_3.5;117.0573_7.8;118.0665_3.6;125.0709_10.0;128.0488_9.3;130.0651_999.0;131.0683_85.6;132.0807_38.5;133.0843_3.1;142.0637_4.6;153.0655_21.4;154.069_3.7;155.0816_12.8;159.0915_11.4;170.0609_6.8;267.114_5.5 23 26 439 439_CNP0353848 0.4576476617015446 0.9889688113963944 InChI=1S/C16H17N3O2/c1-3-14-15(20)18-13(16(21)19(14)2)8-10-9-17-12-7-5-4-6-11(10)12/h3-7,9,13,17H,8H2,1-2H3,(H,18,20) 1773.0;1573.0;1573.0;1224.0;2185.0;1466.0;1101.0;348.0;448.0;1001.0;1001.0;348.0;348.0;448.0;2077.0;753.0;1834.0;348.0;348.0;448.0;1061.0;710.0;405.0 2 91.0554:[c]1[c][c]c([c])[c][c]1;102.0466:[c]1[c][c]c([c][C])[c][c]1;103.055:[c]1[c][c]c([c][C])[c][c]1;104.0574:[c]1[c][c][c]c([c]1)n[c];105.0448:c1([C][C][N])[c]n[c][c]1;114.0548:[C]([C])=C([C][O])[N][C]=O;115.0547:C([C]N=[C][O])([N][C])=O;117.0573:[c]1[c][c]c2[c][c]nc2[c]1;118.0665:[c]1[c][c]c2[c][c]nc2[c]1;125.0709:[C]([C])=C(C(=N[C])[O])[N][C];128.0488:[C]([C])(C([N][C])=O)N=[C][O];130.0651:[c]1[c][c]c2c([C])[c]nc2[c]1;131.0683:[c]1[c][c]c2c([C])[c]nc2[c]1;132.0807:[c]1[c][c]c2c([C])[c]nc2[c]1;133.0843:[c]([c])c1c([c])c([C][C])[c]n1;142.0637:[C]([C])=C(C(=[N])[O])N([C])[C]=O;146.0603:[c]([c])c1[c]c([C][C][C]=O)[c]n1;153.0655:[C]([C])=C1C(=N[C]C(N1[C])=O)[O];154.069:[C]([C])=C1C(=N[C]C(N1[C])=O)[O];155.0816:[C]([C])=C1C(=N[C]C(N1[C])=O)[O];159.0915:[c]1[c][c]c2c([C][C][N])[c]nc2[c]1;170.0609:[c]1[c][c]c2c([C][C][C]=O)[c]nc2[c]1;267.114:[C]([C])=C1C(=N[C]([C]c2[c]nc3[c][c][c][c]c23)C([N]1)=O)[O] 283.132076784 CNP0231235 C16H17N3O2 91.0554:[C7H4+2H]+H+;102.0466:[C8H6]+;103.055:[C8H6]+H+;104.0574:[C7H6N]+;105.0448:[C6H5N2]+;114.0548:[C5H5NO2+2H]+H+;115.0547:[C4H5N2O2+H]+H+;117.0573:[C8H6N]+H+;118.0665:[C8H6N+H]+H+;125.0709:[C6H9N2O]+;128.0488:[C5H7N2O2]+H+;130.0651:[C9H8N]+;131.0683:[C9H8N]+H+;132.0807:[C9H8N+H]+H+;133.0843:[C9H8N+2H]+H+;142.0637:[C6H8N2O2+H]+H+;146.0603:[C9H7NO]+H+;153.0655:[C7H9N2O2]+;154.069:[C7H9N2O2]+H+;155.0816:[C7H9N2O2+H]+H+;159.0915:[C10H9N2+H]+H+;170.0609:[C11H9NO-H]+;267.114:[C15H14N3O2-H]+ UHFFFAOYSA HKDISWISXOTDQE 142.37133607534346 91.0554_4.4;102.0466_3.4;103.055_27.1;104.0574_5.4;105.0448_3.3;114.0548_6.0;115.0547_3.7;117.0573_7.8;118.0665_3.6;125.0709_10.0;128.0488_9.3;130.0651_999.0;131.0683_85.6;132.0807_38.5;133.0843_3.1;142.0637_4.6;146.0603_6.3;153.0655_21.4;154.069_3.7;155.0816_12.8;159.0915_11.4;170.0609_6.8;267.114_5.5 23 26 439 439_CNP0231235 0.83014716431059 0.9747680136436848 InChI=1S/C16H17N3O2/c1-3-12-16(21)19(2)14(15(20)18-12)8-10-9-17-13-7-5-4-6-11(10)13/h3-7,9,14,17H,8H2,1-2H3,(H,18,20) 1773.0;1509.0;1573.0;1224.0;1309.0;1101.0;348.0;448.0;1001.0;1001.0;348.0;348.0;448.0;1877.0;753.0;2142.0;348.0;348.0;448.0;1058.0;1936.0;405.0 2 91.0554:[c]1[c][c]c([c])[c][c]1;102.0466:[C]([C]N([C])[C]=O)[O];103.055:[c]1[c][c]c([c][C])[c][c]1;104.0574:[c]1[c][c][c]c([c]1)n[c];114.0548:[C]([C])([C][O])N([C])[C]=O;115.0547:C([C]N([C])[C]=O)(=[N])[O];117.0573:[c]1[c][c]c2[c][c]nc2[c]1;118.0665:[c]1[c][c]c2[c][c]nc2[c]1;125.0709:[C]([C])=[C]N=C([C][N][C])[O];128.0488:[C]([C])(C(=[N])[O])N([C])[C]=O;130.0651:[c]1[c][c]c2c([C])[c]nc2[c]1;131.0683:[c]1[c][c]c2c([C])[c]nc2[c]1;132.0807:[c]1[c][c]c2c([C])[c]nc2[c]1;133.0843:c1([C][C][N][C])[c]n[c]c1[c];142.0637:[C]([C])=C(C([N][C])=O)N=[C][O];146.0603:[c]([c])c1[c]c([C][C][C][O])[c]n1;153.0655:[C]([C])=C1C(N([C])[C]C(=N1)[O])=O;154.069:[C]([C])=C1C(N([C])[C]C(=N1)[O])=O;155.0816:[C]([C])=C1C(N([C])[C]C(=N1)[O])=O;159.0915:[c]1[c][c]c2c([C][C][N])[c]nc2[c]1;170.0609:[c]1[c][c]c(c([C][C]C(=[N])[O])[c])[c][c]1;267.114:[C]([C])=C1C([N][C]([C]c2[c]nc3[c][c][c][c]c23)C(=N1)[O])=O 283.132076784 CNP0256966 C16H17N3O2 91.0554:[C7H4+2H]+H+;102.0466:[C4H5NO2+2H]+H+;103.055:[C8H6]+H+;104.0574:[C7H6N]+;114.0548:[C5H7NO2]+H+;115.0547:[C4H5N2O2+H]+H+;117.0573:[C8H6N]+H+;118.0665:[C8H6N+H]+H+;125.0709:[C6H9N2O]+;128.0488:[C5H7N2O2]+H+;130.0651:[C9H8N]+;131.0683:[C9H8N]+H+;132.0807:[C9H8N+H]+H+;133.0843:[C8H9N2]+;142.0637:[C6H8N2O2+H]+H+;146.0603:[C9H8NO]+;153.0655:[C7H9N2O2]+;154.069:[C7H9N2O2]+H+;155.0816:[C7H9N2O2+H]+H+;159.0915:[C10H9N2+H]+H+;170.0609:[C11H9NO-H]+;267.114:[C15H14N3O2-H]+ UHFFFAOYSA LIHMCRDYZWJENE 140.32699804760094 91.0554_4.4;102.0466_3.4;103.055_27.1;104.0574_5.4;114.0548_6.0;115.0547_3.7;117.0573_7.8;118.0665_3.6;125.0709_10.0;128.0488_9.3;130.0651_999.0;131.0683_85.6;132.0807_38.5;133.0843_3.1;142.0637_4.6;146.0603_6.3;153.0655_21.4;154.069_3.7;155.0816_12.8;159.0915_11.4;170.0609_6.8;267.114_5.5 22 26 439 439_CNP0256966 0.5732026811963931 0.9560266083896072 InChI=1S/C16H17N3O2/c20-15-14-6-3-7-19(14)16(21)13(18-15)8-10-9-17-12-5-2-1-4-11(10)12/h1-2,4-5,9,13-14,17H,3,6-8H2,(H,18,20) 1773.0;1573.0;1573.0;1224.0;2185.0;1674.0;1549.0;348.0;448.0;1001.0;1201.0;348.0;348.0;448.0;2077.0;753.0;1834.0;348.0;348.0;448.0;1061.0;710.0;1326.0 2 91.0554:[c]1[c][c]c([c])[c][c]1;102.0466:[c]1[c][c]c([c][C])[c][c]1;103.055:[c]1[c][c]c([c][C])[c][c]1;104.0574:[c]1[c][c][c]c([c]1)n[c];105.0448:c1([C][C][N])[c]n[c][c]1;114.0548:[c]1[c][c]c(c([C])[c])[c][c]1;115.0547:C([C]N([C])[C]=O)(=[N])[O];117.0573:[c]1[c][c]c2[c][c]nc2[c]1;118.0665:[c]1[c][c]c2[c][c]nc2[c]1;125.0709:[C]1[C][C][N][C]1C(=N[C])[O];128.0488:[C]1([C])C([N][C]C(=N1)[O])=O;130.0651:[c]1[c][c]c2c([C])[c]nc2[c]1;131.0683:[c]1[c][c]c2c([C])[c]nc2[c]1;132.0807:[c]1[c][c]c2c([C])[c]nc2[c]1;133.0843:[c]([c])c1c([c])c([C][C])[c]n1;142.0637:[C]1[C][C]N([C]1C(=[N])[O])[C]=O;146.0603:[c]([c])c1[c]c([C][C][C]=O)[c]n1;153.0655:[C]1[C][C]N2[C]1C(=N[C]C2=O)[O];154.069:[C]1[C][C]N2[C]1C(=N[C]C2=O)[O];155.0816:[C]1[C][C]N2[C]1C(=N[C]C2=O)[O];159.0915:[c]1[c][c]c2c([C][C][N])[c]nc2[c]1;170.0609:[c]1[c][c]c2c([C][C][C]=O)[c]nc2[c]1;267.114:[c]1[c][c]c(c([C][C]2C(N3[C][C][C][C]3C(=N2)[O])=O)[c])[c][c]1 283.132076784 CNP0164818 C16H17N3O2 91.0554:[C7H4+2H]+H+;102.0466:[C8H6]+;103.055:[C8H6]+H+;104.0574:[C7H6N]+;105.0448:[C6H5N2]+;114.0548:[C9H7-H]+;115.0547:[C4H4N2O2+2H]+H+;117.0573:[C8H6N]+H+;118.0665:[C8H6N+H]+H+;125.0709:[C6H9N2O]+;128.0488:[C5H5N2O2+2H]+H+;130.0651:[C9H8N]+;131.0683:[C9H8N]+H+;132.0807:[C9H8N+H]+H+;133.0843:[C9H8N+2H]+H+;142.0637:[C6H8N2O2+H]+H+;146.0603:[C9H7NO]+H+;153.0655:[C7H9N2O2]+;154.069:[C7H9N2O2]+H+;155.0816:[C7H9N2O2+H]+H+;159.0915:[C10H9N2+H]+H+;170.0609:[C11H9NO-H]+;267.114:[C16H16N2O2-H]+ UHFFFAOYSA RYFZBPVMVYTEKZ 137.6289969830527 91.0554_4.4;102.0466_3.4;103.055_27.1;104.0574_5.4;105.0448_3.3;114.0548_6.0;115.0547_3.7;117.0573_7.8;118.0665_3.6;125.0709_10.0;128.0488_9.3;130.0651_999.0;131.0683_85.6;132.0807_38.5;133.0843_3.1;142.0637_4.6;146.0603_6.3;153.0655_21.4;154.069_3.7;155.0816_12.8;159.0915_11.4;170.0609_6.8;267.114_5.5 23 26 439 439_CNP0164818 1.0 0.9072247470583178 InChI=1S/C16H17N3O2/c1-16-7-10(13(14(20)17-16)15(21)18-16)11-8-19(2)12-6-4-3-5-9(11)12/h3-6,8,10,13H,7H2,1-2H3,(H,17,20)(H,18,21) 1773.0;1574.0;1674.0;1325.0;1714.0;1756.0;753.0;853.0;1256.0;796.0;348.0;348.0;448.0;2020.0;796.0;348.0;348.0;448.0;405.0 2 91.0554:[c]1[c][c]c([c])[c][c]1;102.0466:[c]1[c][c]c([c][c])[c][c]1;103.055:[c]1[c][c]c([c][c])[c][c]1;104.0574:[c]1[c][c][c]c([c]1)n[C];114.0548:[C]([C]C(=N[C][C])[O])[O];115.0547:[C]([C])(N=[C][O])N=[C][O];117.0573:[c]1[c][c]c2[c][c]nc2[c]1;118.0665:[c]1[c][c]c2[c][c]nc2[c]1;125.0709:[C]=1[C]C(=NC([C])([C])N1)[O];128.0488:C=1([C]C(=N[C]([C])N1)[O])[O];130.0651:[c]1[c][c]c2[c][c]n([C])c2[c]1;131.0683:[c]1[c][c]c2[c][c]n([C])c2[c]1;132.0807:[c]1[c][c]c2[c][c]n([C])c2[c]1;133.0843:[c]([c])c1[c]c([c]n1[C])[C][C];142.0637:C=1([C]C(=NC([C])([C])N1)[O])[O];153.0655:[C]1[C]C2([C])N=C([C]1C(=N2)[O])[O];154.069:[C]1[C]C2([C])N=C([C]1C(=N2)[O])[O];155.0816:[C]1[C]C2([C])N=C([C]1C(=N2)[O])[O];267.114:[c]1[c][c]c2c([c]nc2[c]1)[C]3[C]C4([C])N=C([C]3C(=N4)[O])[O] 283.132076784 CNP0407948 C16H17N3O2 91.0554:[C7H4+2H]+H+;102.0466:[C8H5]+H+;103.055:[C8H5+H]+H+;104.0574:[C7H7N-H]+;114.0548:[C5H6NO2+H]+H+;115.0547:[C4H5N2O2+H]+H+;117.0573:[C8H5N+H]+H+;118.0665:[C8H5N+2H]+H+;125.0709:[C6H6N2O+2H]+H+;128.0488:[C5H6N2O2+H]+H+;130.0651:[C9H8N]+;131.0683:[C9H8N]+H+;132.0807:[C9H8N+H]+H+;133.0843:[C9H9N+H]+H+;142.0637:[C6H8N2O2+H]+H+;153.0655:[C7H9N2O2]+;154.069:[C7H9N2O2]+H+;155.0816:[C7H9N2O2+H]+H+;267.114:[C15H14N3O2-H]+ UHFFFAOYSA FAKHJZZOEGKTBK 130.60351132502777 91.0554_4.4;102.0466_3.4;103.055_27.1;104.0574_5.4;114.0548_6.0;115.0547_3.7;117.0573_7.8;118.0665_3.6;125.0709_10.0;128.0488_9.3;130.0651_999.0;131.0683_85.6;132.0807_38.5;133.0843_3.1;142.0637_4.6;153.0655_21.4;154.069_3.7;155.0816_12.8;267.114_5.5 19 26 439 439_CNP0407948 0.4599480711035334 0.8806505897147854 InChI=1S/C21H17N/c1-16-7-12-21-13-20(15-22(21)14-16)19-10-8-18(9-11-19)17-5-3-2-4-6-17/h2-15H,1H3 1324.0;1224.0;1224.0;1324.0;1324.0;1224.0;796.0;896.0;1572.0;348.0;348.0;448.0;1224.0;348.0;348.0;448.0;448.0 2 91.0554:[c]1[c][c][c]c([c]1)-[c];102.0466:[c]1[c][c][c]c([c]1)-[c][c];103.055:[c]1[c][c][c]c([c]1)-[c][c];104.0574:[c]1[c][c][c]c([c]1)-[c][c];114.0548:[c]1[c][c][c]c([c]1)-c([c])[c];115.0547:[c]1[c][c][c]c([c]1)-c([c])[c];117.0573:[c]1[c][c][c]n2[c][c][c]c12;118.0665:[c]1[c][c][c]n2[c][c][c]c12;128.0488:[c]1[c][c][c]n2[c]c([c]c12)-[c];130.0651:[c]1[c]c([C])[c]n2[c][c][c]c12;131.0683:[c]1[c]c([C])[c]n2[c][c][c]c12;132.0807:[c]1[c]c([C])[c]n2[c][c][c]c12;142.0637:[c]1[c]c([C])[c]n2[c]c([c]c12)-[c];153.0655:[c]1[c][c][c]c([c]1)-c2[c][c][c][c][c]2;154.069:[c]1[c][c][c]c([c]1)-c2[c][c][c][c][c]2;155.0816:[c]1[c][c][c]c([c]1)-c2[c][c][c][c][c]2;267.114:[c]1[c][c][c]c([c]1)-c2[c][c]c([c][c]2)-c3[c]c4[c][c][c][c]n4[c]3 283.136099544 CNP0050716 C21H17N 91.0554:[C7H5+H]+H+;102.0466:[C8H6]+;103.055:[C8H6]+H+;104.0574:[C8H6+H]+H+;114.0548:[C9H7-H]+;115.0547:[C9H7]+;117.0573:[C8H5N+H]+H+;118.0665:[C8H5N+2H]+H+;128.0488:[C9H5N]+H+;130.0651:[C9H8N]+;131.0683:[C9H8N]+H+;132.0807:[C9H8N+H]+H+;142.0637:[C10H8N]+;153.0655:[C12H9]+;154.069:[C12H9]+H+;155.0816:[C12H9+H]+H+;267.114:[C20H14N-H]+ UHFFFAOYSA ODIXLQLOOSCFGW 126.77791213274074 91.0554_4.4;102.0466_3.4;103.055_27.1;104.0574_5.4;114.0548_6.0;115.0547_3.7;117.0573_7.8;118.0665_3.6;128.0488_9.3;130.0651_999.0;131.0683_85.6;132.0807_38.5;142.0637_4.6;153.0655_21.4;154.069_3.7;155.0816_12.8;267.114_5.5 17 26 439 439_CNP0050716 0.37033652283937324 0.8806505897147854 InChI=1S/C21H17N/c1-16-11-12-22-15-20(14-21(22)13-16)19-9-7-18(8-10-19)17-5-3-2-4-6-17/h2-15H,1H3 1324.0;1224.0;1224.0;1324.0;1324.0;1224.0;796.0;896.0;1572.0;348.0;348.0;448.0;1224.0;348.0;348.0;448.0;448.0 2 91.0554:[c]1[c][c][c]c([c]1)-[c];102.0466:[c]1[c][c][c]c([c]1)-[c][c];103.055:[c]1[c][c][c]c([c]1)-[c][c];104.0574:[c]1[c][c][c]c([c]1)-[c][c];114.0548:[c]1[c][c][c]c([c]1)-c([c])[c];115.0547:[c]1[c][c][c]c([c]1)-c([c])[c];117.0573:[c]1[c][c][c]c2[c][c][c]n12;118.0665:[c]1[c][c][c]c2[c][c][c]n12;128.0488:[c]1[c][c][c]c2[c]c([c]n12)-[c];130.0651:[c]1[c]c([C])[c]c2[c][c][c]n12;131.0683:[c]1[c]c([C])[c]c2[c][c][c]n12;132.0807:[c]1[c]c([C])[c]c2[c][c][c]n12;142.0637:[c]1[c]c([C])[c]c2[c]c([c]n12)-[c];153.0655:[c]1[c][c][c]c([c]1)-c2[c][c][c][c][c]2;154.069:[c]1[c][c][c]c([c]1)-c2[c][c][c][c][c]2;155.0816:[c]1[c][c][c]c([c]1)-c2[c][c][c][c][c]2;267.114:[c]1[c][c][c]c([c]1)-c2[c][c]c([c][c]2)-c3[c]c4[c][c][c][c]n4[c]3 283.136099544 CNP0127762 C21H17N 91.0554:[C7H5+H]+H+;102.0466:[C8H6]+;103.055:[C8H6]+H+;104.0574:[C8H6+H]+H+;114.0548:[C9H7-H]+;115.0547:[C9H7]+;117.0573:[C8H5N+H]+H+;118.0665:[C8H5N+2H]+H+;128.0488:[C9H5N]+H+;130.0651:[C9H8N]+;131.0683:[C9H8N]+H+;132.0807:[C9H8N+H]+H+;142.0637:[C10H8N]+;153.0655:[C12H9]+;154.069:[C12H9]+H+;155.0816:[C12H9+H]+H+;267.114:[C20H14N-H]+ UHFFFAOYSA ZXPFZBBAPRCVSF 126.77791213274074 91.0554_4.4;102.0466_3.4;103.055_27.1;104.0574_5.4;114.0548_6.0;115.0547_3.7;117.0573_7.8;118.0665_3.6;128.0488_9.3;130.0651_999.0;131.0683_85.6;132.0807_38.5;142.0637_4.6;153.0655_21.4;154.069_3.7;155.0816_12.8;267.114_5.5 17 26 439 439_CNP0127762 0.3698437322303842 0.7499476775355706 InChI=1S/C16H17N3O2/c1-2-7-18-15(20)14-8-11-10-5-3-4-6-12(10)17-13(11)9-19(14)16(18)21/h3-6,14,17H,2,7-9H2,1H3 2184.0;2022.0;2122.0;1877.0;653.0;753.0;1670.0;796.0;1877.0;1396.0;753.0;653.0;753.0;1977.0;1934.0;753.0;753.0;653.0;653.0;1549.0;1570.0;448.0 2 91.0554:[c]([c][c][c][c][C])[c];102.0466:[c]1[c][c]c([c][c])[c][c]1;103.055:[c]1[c][c]c([c][c])[c][c]1;104.0574:[c]([c])c1[c][c]c([C])n1;114.0548:[C]([C])[C]N([C]=O)[C]=O;115.0547:[C]([C])[C]N([C]=O)[C]=O;115.0855:[C]([C])[C][N]C([N][C])=O;117.0573:[c]1[c][c]c2[c][c]nc2[c]1;118.0665:[c]([c])c1[c]c([C])c([C])n1;125.0709:[C]([C])[C]N1[C][C][N]C1=O;128.0488:[c]1[c][c]c2[c]c([C])nc2[c]1;130.0651:[c]1[c][c]c2[c]c([C])nc2[c]1;131.0683:[c]1[c][c]c2[c]c([C])nc2[c]1;132.0807:[c]([c])c1c([c])c([C])c([C])n1;133.0843:[c]1[c][c][c]c([c]1)n[c][C][N];142.0637:[C]([C])[C]N1C([C][N]C1=O)=O;153.0655:[C]([C])[C]N1C([C]([C])[N]C1=O)=O;154.069:[C]([C])[C]N1C([C]([C])[N]C1=O)=O;155.0816:[C]([C])[C]N1C([C]([C])[N]C1=O)=O;159.0915:[c]1[c][c]c2[c]c([C][N][C])nc2[c]1;170.0609:[c]([c])c1c([C][C][C]=O)[c]nc1[c][c];267.114:[c]1[c][c]c2c3[C][C]4C(N([C][C])C(N4[C]c3nc2[c]1)=O)=O 283.132076784 CNP0368413 C16H17N3O2 91.0554:[C7H6]+H+;102.0466:[C8H4+H]+H+;103.055:[C8H4+2H]+H+;104.0574:[C7H5N]+H+;114.0548:[C5H7NO2]+H+;115.0547:[C5H7NO2+H]+H+;115.0855:[C5H9N2O+H]+H+;117.0573:[C8H5N+H]+H+;118.0665:[C8H7N]+H+;125.0709:[C6H8N2O]+H+;128.0488:[C9H7N-H]+;130.0651:[C9H7N]+H+;131.0683:[C9H7N+H]+H+;132.0807:[C9H8N+H]+H+;133.0843:[C8H7N2+H]+H+;142.0637:[C6H8N2O2+H]+H+;153.0655:[C7H10N2O2-H]+;154.069:[C7H10N2O2]+;155.0816:[C7H10N2O2]+H+;159.0915:[C10H8N2+2H]+H+;170.0609:[C11H8NO]+;267.114:[C15H14N3O2-H]+ UHFFFAOYSA HHJKRVIEZDZUTJ 107.96200204390924 91.0554_4.4;102.0466_3.4;103.055_27.1;104.0574_5.4;114.0548_6.0;115.0547_3.7;115.0855_3.5;117.0573_7.8;118.0665_3.6;125.0709_10.0;128.0488_9.3;130.0651_999.0;131.0683_85.6;132.0807_38.5;133.0843_3.1;142.0637_4.6;153.0655_21.4;154.069_3.7;155.0816_12.8;159.0915_11.4;170.0609_6.8;267.114_5.5 22 26 439 439_CNP0368413 0.4099826430709849 0.7424984100894806 InChI=1S/C16H17N3O2/c1-18-15(20)8-14(16(18)21)19-7-6-11-10-4-2-3-5-12(10)17-13(11)9-19/h2-5,14,17H,6-9H2,1H3 2141.0;2022.0;2122.0;1877.0;405.0;1506.0;1549.0;796.0;1834.0;1396.0;710.0;653.0;753.0;1834.0;1529.0;753.0;753.0;653.0;653.0;1058.0;405.0 2 91.0554:[c][c][c][c][c][C][C];102.0466:[c]1[c][c]c([c][c])[c][c]1;103.055:[c]1[c][c]c([c][c])[c][c]1;104.0574:[c]([c])c1[c][c]c([C])n1;114.0548:[C]1[C]C(N([C])C1=O)=O;115.0547:C([C][N])(N([C])[C]=O)=O;115.0855:C([C]N([C])[C])([N][C])=O;117.0573:[c]1[c][c]c2[c][c]nc2[c]1;118.0665:[C][C]c1c([c])[c]nc1[C];125.0709:[C]1([C][C]N([C])C1=O)[N][C];128.0488:[C]1([C]C(N([C])C1=O)=O)[N];130.0651:[c]1[c][c]c2[c]c([C])nc2[c]1;131.0683:[c]1[c][c]c2[c]c([C])nc2[c]1;132.0807:[c]([c])c1[c]c([C][C])c([C])n1;133.0843:[C]1[C]c2c([c])[c]nc2[C][N]1;142.0637:[C]1([C]C(N([C])C1=O)=O)[N][C];153.0655:[C]([C])[N][C]1[C]C(N([C])C1=O)=O;154.069:[C]([C])[N][C]1[C]C(N([C])C1=O)=O;155.0816:[C]([C])[N][C]1[C]C(N([C])C1=O)=O;159.0915:[c]1[c][c]c2c([C])c([C][N])nc2[c]1;267.114:[c]1[c][c]c2c3[C][C]N([C]c3nc2[c]1)[C]4[C]C([N]C4=O)=O 283.132076784 CNP0400343 C16H17N3O2 91.0554:[C7H7]+;102.0466:[C8H4+H]+H+;103.055:[C8H4+2H]+H+;104.0574:[C7H5N]+H+;114.0548:[C5H6NO2+H]+H+;115.0547:[C4H4N2O2+2H]+H+;115.0855:[C5H8N2O+2H]+H+;117.0573:[C8H5N+H]+H+;118.0665:[C8H8N]+;125.0709:[C6H8N2O]+H+;128.0488:[C5H6N2O2+H]+H+;130.0651:[C9H7N]+H+;131.0683:[C9H7N+H]+H+;132.0807:[C9H9N]+H+;133.0843:[C8H8N2]+H+;142.0637:[C6H8N2O2+H]+H+;153.0655:[C7H10N2O2-H]+;154.069:[C7H10N2O2]+;155.0816:[C7H10N2O2]+H+;159.0915:[C10H9N2+H]+H+;267.114:[C15H14N3O2-H]+ UHFFFAOYSA DOJKHRZYMYCTBG 106.8896101273382 91.0554_4.4;102.0466_3.4;103.055_27.1;104.0574_5.4;114.0548_6.0;115.0547_3.7;115.0855_3.5;117.0573_7.8;118.0665_3.6;125.0709_10.0;128.0488_9.3;130.0651_999.0;131.0683_85.6;132.0807_38.5;133.0843_3.1;142.0637_4.6;153.0655_21.4;154.069_3.7;155.0816_12.8;159.0915_11.4;267.114_5.5 21 26 439 439_CNP0400343 0.3941155467234008 0.7403107627909814 InChI=1S/C16H17N3O2/c1-19-8-10(15(17)20)6-16(21)11-3-2-4-12-14(11)9(7-18-12)5-13(16)19/h2-4,6-7,13,18,21H,5,8H2,1H3,(H2,17,20) 2022.0;2122.0;1877.0;1921.0;1713.0;1922.0;796.0;1877.0;1656.0;796.0;696.0;796.0;1977.0;1877.0;1201.0;1756.0;796.0;696.0;696.0;1877.0;753.0;405.0 2 102.0466:[c]1[c][c][c]c([c][c])[c]1;103.055:[c]1[c][c][c]c([c][c])[c]1;104.0574:c1([C][C])[c]nc([c])[c]1;105.0448:[c]1[c][c][c][c]c1[C][O];114.0548:C(=[C][C][O])([C])C(=[N])[O];115.0547:[c]1[c][c][c]c(c([C])[c])[c]1;117.0573:[c]1[c][c]c2c([c][c]n2)[c]1;118.0665:[c]([c])c1[c]c([C][C])[c]n1;125.0709:C(=[C])([C]N([C])[C])C(=[N])[O];128.0488:[c]1[c][c]c2c(c([C])[c]n2)[c]1;130.0651:[c]1[c][c]c2c(c([C])[c]n2)[c]1;131.0683:[c]1[c][c]c2c(c([C])[c]n2)[c]1;132.0807:[c][c][c]c1[c]c([C][C])[c]n1;133.0843:c1([C][C][N][C])[c]nc([c])[c]1;142.0637:C1(=[C][C]([C][N][C]1)[O])C(=[N])[O];146.0603:[c]([c])c1c([c][c]n1)c([c])[C][O];153.0655:C1(=[C][C]([C]N([C])[C]1)[O])C(=[N])[O];154.069:C1(=[C][C]([C]N([C])[C]1)[O])C(=[N])[O];155.0816:C1(=[C][C]([C]N([C])[C]1)[O])C(=[N])[O];159.0915:[c][c][c]c1[c]c([C][C][N][C])[c]n1;170.0609:[c]1[c][c]c2c3c([C][C][C](c13)[O])[c]n2;267.114:[c]1[c][c]c2c3c([C][C]4C([C]=C([C][N]4)C(=[N])[O])(c13)[O])[c]n2 283.132076784 CNP0274203 C16H17N3O2 102.0466:[C8H4+H]+H+;103.055:[C8H4+2H]+H+;104.0574:[C7H6N]+;105.0448:[C7H4O]+H+;114.0548:[C5H6NO2+H]+H+;115.0547:[C9H6]+H+;117.0573:[C8H5N+H]+H+;118.0665:[C8H7N]+H+;125.0709:[C6H9N2O]+;128.0488:[C9H7N-H]+;130.0651:[C9H7N]+H+;131.0683:[C9H7N+H]+H+;132.0807:[C9H8N+H]+H+;133.0843:[C8H9N2]+;142.0637:[C6H7N2O2+2H]+H+;146.0603:[C9H6NO+H]+H+;153.0655:[C7H10N2O2-H]+;154.069:[C7H10N2O2]+;155.0816:[C7H10N2O2]+H+;159.0915:[C10H11N2]+;170.0609:[C11H9NO-H]+;267.114:[C15H14N3O2-H]+ UHFFFAOYSA MVQSONRXBDJXNB 106.5746777804736 102.0466_3.4;103.055_27.1;104.0574_5.4;105.0448_3.3;114.0548_6.0;115.0547_3.7;117.0573_7.8;118.0665_3.6;125.0709_10.0;128.0488_9.3;130.0651_999.0;131.0683_85.6;132.0807_38.5;133.0843_3.1;142.0637_4.6;146.0603_6.3;153.0655_21.4;154.069_3.7;155.0816_12.8;159.0915_11.4;170.0609_6.8;267.114_5.5 22 26 439 439_CNP0274203 0.3830224419432752 0.7324818329861575 InChI=1S/C16H17N3O2/c1-9-15-11(10-5-3-4-6-12(10)17-15)7-13-16(21)18(2)8-14(20)19(9)13/h3-6,9,13,17H,7-8H2,1-2H3 2184.0;2022.0;2122.0;1877.0;1670.0;1670.0;1506.0;796.0;1877.0;1396.0;753.0;696.0;796.0;1877.0;1877.0;753.0;796.0;696.0;696.0;1670.0;1570.0;405.0 2 91.0554:[c]([c][c][c][c][C])[c];102.0466:[c]1[c][c]c([c][c])[c][c]1;103.055:[c]1[c][c]c([c][c])[c][c]1;104.0574:[C]([C])c1[c][c]c([c])n1;114.0548:[C]([C]N([C])C([C])=O)=O;115.0547:C([C]N([C])[C]=O)([N])=O;115.0855:[C]([C])[N][C]C([N][C])=O;117.0573:[c]1[c][c]c2[c][c]nc2[c]1;118.0665:[c]([c])c1[c][c]c([C][C])n1;125.0709:[C]1([C])C(N([C])[C][C][N]1)=O;128.0488:C1([C]N([C])C([C][N]1)=O)=O;130.0651:[c]1[c][c]c2c([C])[c]nc2[c]1;131.0683:[c]1[c][c]c2c([C])[c]nc2[c]1;132.0807:[c]([c])c1[c]c([C])c([C][C])n1;133.0843:[C]1([C])c2c([C][C][N]1)[c][c]n2;142.0637:[C]1([C])C(N([C])[C]C([N]1)=O)=O;153.0655:[C]([C])N1[C]C(N([C])[C]C1=O)=O;154.069:[C]([C])N1[C]C(N([C])[C]C1=O)=O;155.0816:[C]([C])N1[C]C(N([C])[C]C1=O)=O;159.0915:[c]([c])c1[c]c([C]([C])[N])nc1[c][c];170.0609:[c]([c])c1c([C][C][C]=O)[c]nc1[c][c];267.114:[c]1[c][c]c2c3[C][C]4C([N][C]C(N4[C]([C])c3nc2[c]1)=O)=O 283.132076784 CNP0379587 C16H17N3O2 91.0554:[C7H6]+H+;102.0466:[C8H4+H]+H+;103.055:[C8H4+2H]+H+;104.0574:[C7H6N]+;114.0548:[C5H6NO2+H]+H+;115.0547:[C4H5N2O2+H]+H+;115.0855:[C5H8N2O+2H]+H+;117.0573:[C8H5N+H]+H+;118.0665:[C8H7N]+H+;125.0709:[C6H8N2O]+H+;128.0488:[C5H6N2O2+H]+H+;130.0651:[C9H7N]+H+;131.0683:[C9H7N+H]+H+;132.0807:[C9H9N]+H+;133.0843:[C8H8N2]+H+;142.0637:[C6H8N2O2+H]+H+;153.0655:[C7H10N2O2-H]+;154.069:[C7H10N2O2]+;155.0816:[C7H10N2O2]+H+;159.0915:[C10H9N2+H]+H+;170.0609:[C11H8NO]+;267.114:[C15H14N3O2-H]+ UHFFFAOYSA WFENVMYHTBGSMD 105.44762990645718 91.0554_4.4;102.0466_3.4;103.055_27.1;104.0574_5.4;114.0548_6.0;115.0547_3.7;115.0855_3.5;117.0573_7.8;118.0665_3.6;125.0709_10.0;128.0488_9.3;130.0651_999.0;131.0683_85.6;132.0807_38.5;133.0843_3.1;142.0637_4.6;153.0655_21.4;154.069_3.7;155.0816_12.8;159.0915_11.4;170.0609_6.8;267.114_5.5 22 26 439 439_CNP0379587 0.41701508314095737 0.7311157950423753 InChI=1S/C16H17N3O2/c1-16-14-11(10-5-3-4-6-12(10)17-14)7-8-19(16)13(20)9-18(2)15(16)21/h3-6,17H,7-9H2,1-2H3 2141.0;2022.0;2122.0;1877.0;1922.0;1670.0;1506.0;796.0;1877.0;1396.0;796.0;696.0;796.0;1935.0;1877.0;753.0;796.0;696.0;696.0;1670.0;1570.0;405.0 2 91.0554:[c][c][c][c][c][C][C];102.0466:[c]1[c][c]c([c][c])[c][c]1;103.055:[c]1[c][c]c([c][c])[c][c]1;104.0574:[C][C]c1c([c])[c]n[c]1;114.0548:[c]1[c][c]c(c([C])[c])[c][c]1;115.0547:C([C]N([C])[C]=O)([N])=O;115.0855:[C]([C])(C([N][C])=O)[N][C];117.0573:[c]1[c][c]c2[c][c]nc2[c]1;118.0665:[c]([c])c1[c]c([C][C])[c]n1;125.0709:[C]1[C]N([C])C([C]([C])[N]1)=O;128.0488:[c]1[c][c]c2c([C])[c]nc2[c]1;130.0651:[c]1[c][c]c2c([C])[c]nc2[c]1;131.0683:[c]1[c][c]c2c([C])[c]nc2[c]1;132.0807:[c]1[c][c]c([c][C][C][N])[c][c]1;133.0843:[C]1[C]c2[c][c]nc2[C]([C])[N]1;142.0637:C1([C]N([C])C([C]([C])[N]1)=O)=O;153.0655:C1([C]N([C])C([C]([C])N1[C])=O)=O;154.069:C1([C]N([C])C([C]([C])N1[C])=O)=O;155.0816:C1([C]N([C])C([C]([C])N1[C])=O)=O;159.0915:[c]([c])c1c([C][C][N])[c]nc1[c][c];170.0609:[c]([c])c1[c]c([C]([C])[C]=O)nc1[c][c];267.114:[c]1[c][c]c2c3[C][C]N4C([C][N]C(C4([C])c3nc2[c]1)=O)=O 283.132076784 CNP0271524 C16H17N3O2 91.0554:[C7H7]+;102.0466:[C8H4+H]+H+;103.055:[C8H4+2H]+H+;104.0574:[C7H6N]+;114.0548:[C9H6]+;115.0547:[C4H5N2O2+H]+H+;115.0855:[C5H8N2O+2H]+H+;117.0573:[C8H5N+H]+H+;118.0665:[C8H7N]+H+;125.0709:[C6H8N2O]+H+;128.0488:[C9H7N-H]+;130.0651:[C9H7N]+H+;131.0683:[C9H7N+H]+H+;132.0807:[C9H8N+H]+H+;133.0843:[C8H8N2]+H+;142.0637:[C6H8N2O2+H]+H+;153.0655:[C7H10N2O2-H]+;154.069:[C7H10N2O2]+;155.0816:[C7H10N2O2]+H+;159.0915:[C10H9N2+H]+H+;170.0609:[C11H8NO]+;267.114:[C15H14N3O2-H]+ UHFFFAOYSA VKYQRQFMTHGVRI 105.25097593219152 91.0554_4.4;102.0466_3.4;103.055_27.1;104.0574_5.4;114.0548_6.0;115.0547_3.7;115.0855_3.5;117.0573_7.8;118.0665_3.6;125.0709_10.0;128.0488_9.3;130.0651_999.0;131.0683_85.6;132.0807_38.5;133.0843_3.1;142.0637_4.6;153.0655_21.4;154.069_3.7;155.0816_12.8;159.0915_11.4;170.0609_6.8;267.114_5.5 22 26 439 439_CNP0271524 0.37808279176268494 0.724134741052189 InChI=1S/C16H17N3O2/c1-16(2)14-10(9-5-3-4-6-11(9)18-14)7-12-15(21)17-8-13(20)19(12)16/h3-6,12,18H,7-8H2,1-2H3,(H,17,21) 2184.0;2022.0;2122.0;1920.0;1670.0;1878.0;1506.0;796.0;1877.0;1406.0;753.0;696.0;796.0;1877.0;1877.0;1001.0;796.0;696.0;696.0;1834.0;1978.0;448.0 2 91.0554:[c]([c][c][c][c][C])[c];102.0466:[c]1[c][c]c([c][c])[c][c]1;103.055:[c]1[c][c]c([c][c])[c][c]1;104.0574:[c]([c])c1[c]c([C])[c]n1;114.0548:[C]([C])C(=N[C][C]=O)[O];115.0547:[c]1[c][c]c([c][C][C])[c][c]1;115.0855:C([C][N][C]([C])[C])(=[N])[O];117.0573:[c]1[c][c]c2[c][c]nc2[c]1;118.0665:[c]1[c]c([c])nc1[C]([C])[C];125.0709:[C]([C])(C(=[N])[O])[N][C]([C])[C];128.0488:[C]1([C])C(=N[C]C([N]1)=O)[O];130.0651:[c]1[c][c]c2c([C])[c]nc2[c]1;131.0683:[c]1[c][c]c2c([C])[c]nc2[c]1;132.0807:[c]([c])c1[c][c]c([C]([C])[C])n1;133.0843:c1([c])c([C])c([C]([C])[C])n[c]1;142.0637:[c]1[c][c]c2[c]c([C][C])nc2[c]1;153.0655:C1([C]N=C([C]N1[C]([C])[C])[O])=O;154.069:C1([C]N=C([C]N1[C]([C])[C])[O])=O;155.0816:C1([C]N=C([C]N1[C]([C])[C])[O])=O;159.0915:[c]1[c][c][c]c([c]1)n[c]C([C])([C])[N];170.0609:[c]([c])c1c([C][C][C][O])[c]nc1[c][c];267.114:[c]1[c][c]c2c3[C][C]4C(=N[C]C(N4[C]([C])c3nc2[c]1)=O)[O] 283.132076784 CNP0192515 C16H17N3O2 91.0554:[C7H6]+H+;102.0466:[C8H4+H]+H+;103.055:[C8H4+2H]+H+;104.0574:[C7H5N]+H+;114.0548:[C5H6NO2+H]+H+;115.0547:[C9H7]+;115.0855:[C5H8N2O+2H]+H+;117.0573:[C8H5N+H]+H+;118.0665:[C8H8N]+;125.0709:[C6H10N2O-H]+;128.0488:[C5H6N2O2+H]+H+;130.0651:[C9H7N]+H+;131.0683:[C9H7N+H]+H+;132.0807:[C9H9N]+H+;133.0843:[C9H10N]+H+;142.0637:[C10H8N]+;153.0655:[C7H10N2O2-H]+;154.069:[C7H10N2O2]+;155.0816:[C7H10N2O2]+H+;159.0915:[C10H11N2]+;170.0609:[C11H9NO-H]+;267.114:[C15H14N3O2-H]+ UHFFFAOYSA MRUYFWDRTDTFGL 104.24598773403632 91.0554_4.4;102.0466_3.4;103.055_27.1;104.0574_5.4;114.0548_6.0;115.0547_3.7;115.0855_3.5;117.0573_7.8;118.0665_3.6;125.0709_10.0;128.0488_9.3;130.0651_999.0;131.0683_85.6;132.0807_38.5;133.0843_3.1;142.0637_4.6;153.0655_21.4;154.069_3.7;155.0816_12.8;159.0915_11.4;170.0609_6.8;267.114_5.5 22 26 439 439_CNP0192515 0.44660195396881086 0.719196333550937 InChI=1S/C16H17N3O2/c1-10-4-5-13-12(7-10)14-15(18-13)16(20)19(9-17-14)8-11-3-2-6-21-11/h4-5,7,9,11,18H,2-3,6,8H2,1H3 1225.0;1549.0;1878.0;1325.0;1977.0;1349.0;1449.0;1506.0;1201.0;1878.0;710.0;753.0;653.0;753.0;2077.0;1001.0;1877.0;753.0;653.0;653.0;958.0;448.0 2 91.0554:[c]1[c]c([C])[c][c][c]1;102.0466:[C]([C]nc=O)O[C];103.055:[c]1[c]c([C])[c]c([c]1)[c];104.0574:[c]1[c]c([C])[c][c]c1[n];105.0448:c1([c])[c]c([c]n1)n[c];114.0548:[C]([C])([C]nc=O)O[C];115.0547:[C]([C])([C]nc=O)O[C];115.0855:[C]([C])([C]n[c][n])O[C];117.0573:[c]1[c][c][c]c2c1n[c][c]2;118.0665:[c]1[c]c([C])[c]c(c1[n])[c];125.0709:[C]1[C][C]O[C]1[C]n[c][n];128.0488:[c]1[c]c([C])[c]c2c1n[c][c]2;130.0651:[c]1[c]c([C])[c]c2c1n[c][c]2;131.0683:[c]1[c]c([C])[c]c2c1n[c][c]2;133.0843:[c]([C])[c]c1[c]n[c]c1n[c];142.0637:[c]1[c][c][c]c2c1n[c]c2n[c];146.0603:[c]1[c]c([C])[c][c]c1n[c]c=O;153.0655:[C]1[C][C]O[C]1[C]n([c][n])c=O;154.069:[C]1[C][C]O[C]1[C]n([c][n])c=O;155.0816:[C]1[C][C]O[C]1[C]n([c][n])c=O;170.0609:[c]1[c]c([C])[c]c2c1n[c]c2n[c][n];267.114:[C]1[C][C]O[C]1[C]n2[c]nc3c4[c][c][c][c]c4nc3c2=O 283.132076784 CNP0261539 C16H17N3O2 91.0554:[C7H6]+H+;102.0466:[C4H5NO2+2H]+H+;103.055:[C8H6]+H+;104.0574:[C7H7N-H]+;105.0448:[C6H3N2+H]+H+;114.0548:[C5H7NO2]+H+;115.0547:[C5H7NO2+H]+H+;115.0855:[C5H8N2O+2H]+H+;117.0573:[C8H4N+2H]+H+;118.0665:[C8H7N]+H+;125.0709:[C6H10N2O-H]+;128.0488:[C9H7N-H]+;130.0651:[C9H7N]+H+;131.0683:[C9H7N+H]+H+;133.0843:[C8H6N2+2H]+H+;142.0637:[C9H5N2]+H+;146.0603:[C9H7NO]+H+;153.0655:[C7H10N2O2-H]+;154.069:[C7H10N2O2]+;155.0816:[C7H10N2O2]+H+;170.0609:[C10H8N3]+;267.114:[C15H14N3O2-H]+ UHFFFAOYSA ZQJANKSICBIDGH 103.5350576562263 91.0554_4.4;102.0466_3.4;103.055_27.1;104.0574_5.4;105.0448_3.3;114.0548_6.0;115.0547_3.7;115.0855_3.5;117.0573_7.8;118.0665_3.6;125.0709_10.0;128.0488_9.3;130.0651_999.0;131.0683_85.6;133.0843_3.1;142.0637_4.6;146.0603_6.3;153.0655_21.4;154.069_3.7;155.0816_12.8;170.0609_6.8;267.114_5.5 22 26 439 439_CNP0261539 0.3457447802607169 0.7157057320859017 InChI=1S/C16H17N3O2/c1-10(2)6-7-11-4-3-5-13-12(9-18-15(11)13)8-14(19-21)16(17)20/h3-7,9,18,21H,1,8H2,2H3,(H2,17,20) 1324.0;348.0;448.0;1324.0;2649.0;1324.0;796.0;896.0;796.0;696.0;796.0;896.0;2448.0;696.0;896.0;796.0;696.0;305.0 2 91.0554:[C](=[C]C(=[C])[C])[c][c];102.0466:C([C])(C([N])=O)=N[O];103.055:C([C])(C([N])=O)=N[O];104.0574:[c]([c])[c][C]=[C]C(=[C])[C];114.0548:[C](=[C]C(=[C])[C])c([c])[c][c];115.0547:[c][C]C(C([N])=O)=N[O];117.0573:[c]1[c][c]c2[c][c]nc2[c]1;118.0665:[c]1[c][c]c2[c][c]nc2[c]1;128.0488:[c]1[c][c]c2c([C])[c]nc2[c]1;130.0651:[c]1[c][c]c2c([C])[c]nc2[c]1;131.0683:[c]1[c][c]c2c([C])[c]nc2[c]1;132.0807:[c]1[c][c]c2c([C])[c]nc2[c]1;133.0843:[C](=[C]C(=[C])[C])c([c])[c]n[c];142.0637:[c]1[c][c]c2[c][c]nc2c1[C]=[C];153.0655:[c]1[c][c]c2c([C])[c]nc2c1[C]=[C];154.069:[c]1[c][c]c2c([C])[c]nc2c1[C]=[C];155.0816:[c]1[c][c]c2c([C])[c]nc2c1[C]=[C];267.114:[c]1[c][c]c2c([C]C([C]=O)=N[O])[c]nc2c1[C]=[C]C(=[C])[C] 283.132076784 CNP0310655 C16H17N3O2 91.0554:[C7H8-H]+;102.0466:[C3H5N2O2]+H+;103.055:[C3H5N2O2+H]+H+;104.0574:[C8H9-H]+;114.0548:[C9H8-2H]+;115.0547:[C4H5N2O2+H]+H+;117.0573:[C8H5N+H]+H+;118.0665:[C8H5N+2H]+H+;128.0488:[C9H7N-H]+;130.0651:[C9H7N]+H+;131.0683:[C9H7N+H]+H+;132.0807:[C9H7N+2H]+H+;133.0843:[C9H10N]+H+;142.0637:[C10H7N]+H+;153.0655:[C11H9N-2H]+;154.069:[C11H9N-H]+;155.0816:[C11H9N]+;267.114:[C16H14N2O2]+H+ UHFFFAOYSA YNOVWLONBDRSSK 103.03255283650208 91.0554_4.4;102.0466_3.4;103.055_27.1;104.0574_5.4;114.0548_6.0;115.0547_3.7;117.0573_7.8;118.0665_3.6;128.0488_9.3;130.0651_999.0;131.0683_85.6;132.0807_38.5;133.0843_3.1;142.0637_4.6;153.0655_21.4;154.069_3.7;155.0816_12.8;267.114_5.5 18 26 439 439_CNP0310655 0.38730655917520357 0.701500325922771 InChI=1S/C16H17N3O2/c1-19-8-16(21,15(17)20)6-11-10-3-2-4-12-14(10)9(7-18-12)5-13(11)19/h2-4,6-7,13,18,21H,5,8H2,1H3,(H2,17,20) 958.0;1058.0;1158.0;1530.0;753.0;653.0;753.0;796.0;696.0;796.0;1977.0;1877.0;1201.0;796.0;696.0;696.0;1877.0;405.0 2 102.0466:[C]([C][N])(C(=[N])[O])[O];103.055:[C]([C][N])(C(=[N])[O])[O];104.0574:[C]([C][N])(C(=[N])[O])[O];114.0548:C([C])([C][N][C])([C][O])[O];115.0547:[C]([C][N][C])(C(=[N])[O])[O];117.0573:[C]([C][N][C])(C(=[N])[O])[O];118.0665:[C]([C][N][C])(C(=[N])[O])[O];128.0488:[c]1[c][c]c2c(c([C])[c]n2)[c]1;130.0651:[c]1[c][c]c2c(c([C])[c]n2)[c]1;131.0683:[c]1[c][c]c2c(c([C])[c]n2)[c]1;132.0807:[c][c][c]c1[c]c([C][C])[c]n1;133.0843:c1([C][C][N][C])[c]nc([c])[c]1;142.0637:[C]1=[C]C([C][N][C]1)(C(=[N])[O])[O];153.0655:[C]1=[C]C([C]N([C])[C]1)(C(=[N])[O])[O];154.069:[C]1=[C]C([C]N([C])[C]1)(C(=[N])[O])[O];155.0816:[C]1=[C]C([C]N([C])[C]1)(C(=[N])[O])[O];159.0915:[c][c][c]c1[c]c([C][C][N][C])[c]n1;267.114:[c]1[c][c]c2c3c([C][C]4C(=[C]C([C][N]4)(C(=[N])[O])[O])c13)[c]n2 283.132076784 CNP0333616 C16H17N3O2 102.0466:[C3H5N2O2]+H+;103.055:[C3H5N2O2+H]+H+;104.0574:[C3H5N2O2+2H]+H+;114.0548:[C5H8NO2]+;115.0547:[C4H8N2O2-H]+;117.0573:[C4H8N2O2]+H+;118.0665:[C4H8N2O2+H]+H+;128.0488:[C9H7N-H]+;130.0651:[C9H7N]+H+;131.0683:[C9H7N+H]+H+;132.0807:[C9H8N+H]+H+;133.0843:[C8H9N2]+;142.0637:[C6H7N2O2+2H]+H+;153.0655:[C7H10N2O2-H]+;154.069:[C7H10N2O2]+;155.0816:[C7H10N2O2]+H+;159.0915:[C10H11N2]+;267.114:[C15H14N3O2-H]+ UHFFFAOYSA BOGYWTWEAMJNRX 100.98755138485647 102.0466_3.4;103.055_27.1;104.0574_5.4;114.0548_6.0;115.0547_3.7;117.0573_7.8;118.0665_3.6;128.0488_9.3;130.0651_999.0;131.0683_85.6;132.0807_38.5;133.0843_3.1;142.0637_4.6;153.0655_21.4;154.069_3.7;155.0816_12.8;159.0915_11.4;267.114_5.5 18 26 439 439_CNP0333616 0.37264564376568116 0.665956087165767 InChI=1S/C21H17N/c1-17-12-14-20(15-13-17)22-16-21(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-15H,1H3 305.0;961.0;1061.0;713.0;1836.0;1836.0;612.0;612.0;796.0;696.0;796.0;896.0;1572.0;1529.0;1529.0;1572.0;448.0 2 91.0554:[c]1[c]c([C])[c][c][c]1;102.0466:[c]1[c][c][c]c([c]1)[C]=[C];103.055:[c]1[c][c][c]c([c]1)[C]=[C];104.0574:[c]1[c]c([C])[c][c]c1[N];114.0548:[c]1[c][c][c]c([c]1)[C][c][c];115.0547:[c]1[c][c][c]c([c]1)[C][c][c];117.0573:[c]1[c]c([C])[c][c]c1N=[C];118.0665:[c]1[c]c([C])[c][c]c1N=[C];128.0488:[c]1[c]c([C])[c][c]c1N=C=[C];130.0651:[c]1[c]c([C])[c][c]c1N=C=[C];131.0683:[c]1[c]c([C])[c][c]c1N=C=[C];132.0807:[c]1[c]c([C])[c][c]c1N=C=[C];142.0637:[c]1[c]c([C])[c][c]c1N=C=[C][c];153.0655:[c]1[c][c][c]c([c]1)C(=C=[N])[c][c][c];154.069:[c]1[c][c][c]c([c]1)C(=C=[N])[c][c][c];155.0816:[c]1[c]c([C])[c][c]c1N=C=[C][c][c];267.114:[c]1[c][c][c]c([c]1)C(=C=Nc2[c][c][c][c][c]2)c3[c][c][c][c][c]3 283.136099544 CNP0264654 C21H17N 91.0554:[C7H7]+;102.0466:[C8H5]+H+;103.055:[C8H5+H]+H+;104.0574:[C7H7N-H]+;114.0548:[C9H6]+;115.0547:[C9H6]+H+;117.0573:[C8H7N]+;118.0665:[C8H7N]+H+;128.0488:[C9H7N-H]+;130.0651:[C9H7N]+H+;131.0683:[C9H7N+H]+H+;132.0807:[C9H7N+2H]+H+;142.0637:[C10H7N]+H+;153.0655:[C11H7N]+;154.069:[C11H7N]+H+;155.0816:[C11H8N]+H+;267.114:[C20H14N-H]+ UHFFFAOYSA YHHNXMTTWKAUEQ 95.87062484146992 91.0554_4.4;102.0466_3.4;103.055_27.1;104.0574_5.4;114.0548_6.0;115.0547_3.7;117.0573_7.8;118.0665_3.6;128.0488_9.3;130.0651_999.0;131.0683_85.6;132.0807_38.5;142.0637_4.6;153.0655_21.4;154.069_3.7;155.0816_12.8;267.114_5.5 17 26 439 439_CNP0264654 0.31552022861317014 0.6322003991686405 InChI=1S/C16H17N3O2/c17-15(20)13-8-4-5-9-14(13)19-16(21)18-11-10-12-6-2-1-3-7-12/h1-9H,10-11H2,(H2,17,20)(H2,18,19,21) 348.0;405.0;918.0;2037.0;713.0;1529.0;765.0;665.0;765.0;865.0;1672.0;1529.0;1572.0;1684.0;713.0 2 91.0554:[c]1[c][c][c]c([c]1)[C];104.0574:[c]1[c][c][c]c([c]1)[C][C];105.0448:[c]1[c][c]c([c][c]1)[C][O];115.0547:[c]([c]C(=[N])[O])[N][C][O];118.0665:[c]1[c][c][c]c([c]1)[C][C][N];125.0709:[c]([c])[c][C][C]N=C([N])[O];128.0488:[c]1[c][c][c]c([c]1)[C][C]N=[C];130.0651:[c]1[c][c][c]c([c]1)[C][C]N=[C];131.0683:[c]1[c][c][c]c([c]1)[C][C]N=[C];132.0807:[c]1[c][c][c]c([c]1)[C][C]N=[C];142.0637:[c]([c]C(=[N])[O])[N]C(=N[C])[O];153.0655:[c]([c])c([c]C(=[N])[O])[N]C(=[N])[O];154.069:[C]([C])N=C([N][c][c]C(=[N])[O])[O];159.0915:[c]1[c][c][c]c([c]1)[C][C]N=[C][N][c];267.114:[c]1[c][c][c]c([c]1)[C][C]N=C([N]c2[c][c][c][c]c2[C][O])[O] 283.132076784 CNP0073675 C16H17N3O2 91.0554:[C7H7]+;104.0574:[C8H9-H]+;105.0448:[C7H5O]+;115.0547:[C4H4N2O2+2H]+H+;118.0665:[C8H9N-H]+;125.0709:[C6H8N2O]+H+;128.0488:[C9H7N-H]+;130.0651:[C9H7N]+H+;131.0683:[C9H7N+H]+H+;132.0807:[C9H7N+2H]+H+;142.0637:[C5H6N3O2+H]+H+;153.0655:[C6H6N3O2]+H+;154.069:[C6H8N3O2]+;159.0915:[C10H9N2+H]+H+;267.114:[C16H16N2O2-H]+ UHFFFAOYSA XIGZHPDLIFXQBM 91.0111769550319 91.0554_4.4;104.0574_5.4;105.0448_3.3;115.0547_3.7;118.0665_3.6;125.0709_10.0;128.0488_9.3;130.0651_999.0;131.0683_85.6;132.0807_38.5;142.0637_4.6;153.0655_21.4;154.069_3.7;159.0915_11.4;267.114_5.5 15 26 439 439_CNP0073675 0.32010957457275924 0.6294129277605605 InChI=1S/C13H21N3O2S/c17-11(14-8-5-6-8)4-2-1-3-10-12-9(7-19-10)15-13(18)16-12/h8-10,12H,1-7H2,(H,14,17)(H2,15,16,18) 968.0;1068.0;1168.0;958.0;958.0;1158.0;892.0;908.0;1058.0;1158.0;1180.0;908.0;1025.0;1466.0;1158.0;1058.0;1466.0;448.0;710.0 2 102.0466:[C]([C][C][C][S])[C];103.055:[C]([C][C][C][S])[C];104.0574:[C]([C][C][C][S])[C];114.0548:[C]([C])[C]1[C][C][C]S1;115.0547:[C]1[C]S[C]([C])[C]1[N];117.0573:[C]1[C]S[C]([C])[C]1[N];125.0709:[C]1([C])[C]([C][C])[N]C(=N1)[O];128.0488:[C]12[C]S[C][C]1[N][C]=N2;130.0651:[C]([C])[C]1[C]([C][C]S1)[N];131.0683:[C]([C])[C]1[C]([C][C]S1)[N];133.0843:[C]([C][C][C])[C][C]=N[C]1[C][C]1;142.0637:[C]12[C]S[C]([C])[C]1[N][C]=N2;146.0603:[C]([C][C][C][S])[C]C(=[N])[O];153.0655:[C]([C][C][C]1[C][C]([C]S1)[N])[C];154.069:[C]([C][C][C]1[C]([C][C]S1)[N])[C];155.0816:[C]([C][C][C]1[C]([C][C]S1)[N])[C];159.0915:[C][C][C][C]1[C]([C]([C]S1)[N])[N];170.0609:[C]([C])[C]1[C]2[C]([C]S1)N=C([N]2)[O];267.114:[C]([C][C][C]1[C][C]([C]S1)N=[C][O])[C]C(=N[C]2[C][C]2)[O] 283.135447912 CNP0358049 C13H21N3O2S 102.0466:[C5H9S]+H+;103.055:[C5H9S+H]+H+;104.0574:[C5H9S+2H]+H+;114.0548:[C6H9S]+H+;115.0547:[C5H8NS]+H+;117.0573:[C5H8NS+2H]+H+;125.0709:[C6H9N2O]+;128.0488:[C5H5N2S+2H]+H+;130.0651:[C6H10NS+H]+H+;131.0683:[C6H10NS+2H]+H+;133.0843:[C9H13N-2H]+;142.0637:[C6H7N2S+2H]+H+;146.0603:[C6H10NOS+H]+H+;153.0655:[C8H13NS-2H]+;154.069:[C8H14NS-2H]+;155.0816:[C8H14NS-H]+;159.0915:[C7H12N2S+2H]+H+;170.0609:[C7H11N2OS-H]+;267.114:[C13H20N2O2S-H]+ UHFFFAOYSA CYIFCKYWNRMSCG 90.60989430176012 102.0466_3.4;103.055_27.1;104.0574_5.4;114.0548_6.0;115.0547_3.7;117.0573_7.8;125.0709_10.0;128.0488_9.3;130.0651_999.0;131.0683_85.6;133.0843_3.1;142.0637_4.6;146.0603_6.3;153.0655_21.4;154.069_3.7;155.0816_12.8;159.0915_11.4;170.0609_6.8;267.114_5.5 19 26 439 439_CNP0358049 0.3302289790785047 0.6208829758955113 InChI=1S/C21H17N/c1-3-8-18(9-4-1)14-16-20-12-7-13-21(22-20)17-15-19-10-5-2-6-11-19/h1-17H 612.0;448.0;348.0;348.0;1325.0;1225.0;960.0;1060.0;796.0;696.0;796.0;896.0;1225.0;1325.0;1225.0;1225.0 2 91.0554:[c]1[c][c][c]c([c]1)[C];102.0466:[c]1[c][c][c]c([c]1)[C]=[C];103.055:[c]1[c][c][c]c([c]1)[C]=[C];104.0574:[c]1[c][c][c]c([c]1)[C]=[C];114.0548:[c]1[c][c][c]c([c]1)[C]=[C][c];115.0547:[c]1[c][c][c]c([c]1)[C]=[C][c];117.0573:[c]1[c][c]c([C]=[C])nc1[C];118.0665:[c]1[c][c]c([C]=[C])nc1[C];128.0488:[c]1[c][c]c([C]=[C])nc1[C]=[C];130.0651:[c]1[c][c]c([C]=[C])nc1[C]=[C];131.0683:[c]1[c][c]c([C]=[C])nc1[C]=[C];132.0807:[c]1[c][c]c([C]=[C])nc1[C]=[C];142.0637:[c]1[c][c][c]c([c]1)[C]=[C]c([c])[n];153.0655:[c]1[c][c][c]c([c]1)[C]=[C][c][c][c][c];154.069:[c]1[c][c][c]c([c]1)[C]=[C][c][c][c][c];155.0816:[c]1[c][c][c]c([c]1)[C]=[C]c([c][c])[n] 283.136099544 CNP0171350 C21H17N 91.0554:[C7H6]+H+;102.0466:[C8H7-H]+;103.055:[C8H7]+;104.0574:[C8H7]+H+;114.0548:[C9H7-H]+;115.0547:[C9H7]+;117.0573:[C8H6N]+H+;118.0665:[C8H6N+H]+H+;128.0488:[C9H7N-H]+;130.0651:[C9H7N]+H+;131.0683:[C9H7N+H]+H+;132.0807:[C9H7N+2H]+H+;142.0637:[C10H8N]+;153.0655:[C12H10-H]+;154.069:[C12H10]+;155.0816:[C11H9N]+ UHFFFAOYSA GFUKPDBFDRKRRO 89.38192772719174 91.0554_4.4;102.0466_3.4;103.055_27.1;104.0574_5.4;114.0548_6.0;115.0547_3.7;117.0573_7.8;118.0665_3.6;128.0488_9.3;130.0651_999.0;131.0683_85.6;132.0807_38.5;142.0637_4.6;153.0655_21.4;154.069_3.7;155.0816_12.8 16 26 439 439_CNP0171350 0.3101875552767746 0.6138250657619178 InChI=1S/C16H17N3O2/c1-10-15-12(11-5-2-3-6-13(11)19-15)9-14(18-10)16(21)17-7-4-8-20/h2-3,5-6,9,19-20H,4,7-8H2,1H3,(H,17,21) 2548.0;348.0;348.0;2448.0;1573.0;1225.0;1225.0;2168.0;1324.0;2449.0;1572.0;1224.0;1324.0;1672.0;2549.0;2449.0;1225.0;1572.0;1324.0;1224.0;2649.0;1630.0;448.0 2 91.0554:[c]([c][c][c][c][c])[c];102.0466:[C]([C][C][O])[N][C]=O;103.055:[C]([C][C][O])[N][C]=O;104.0574:[c]([c])[c]c([c][c])n[c];105.0448:c1([C])c([c][c][c]n1)[n];114.0548:[C]([C][C][O])[N]C([c])=O;115.0547:[C]([C][C][O])[N]C([c])=O;115.0855:[C]([C][C][O])[N][C][c][n];117.0573:[c]1[c][c]c2[c][c]nc2[c]1;118.0665:[c]([c][c])[c][c]n[c][c][C];125.0709:[C]([C])[N]C([c]n[c][C])=O;128.0488:[c]1[c][c]c2c([c])[c]nc2[c]1;130.0651:[c]1[c][c]c2c([c])[c]nc2[c]1;131.0683:c1([C])c2c([c][c]n1)[c][c]n2;132.0807:[c]([c])[c]c([c][c])n[c][c][C];133.0843:[c]([c][c])[c][c]n[c]c([C])[n];142.0637:[C]([C][C][O])[N]C(c([c])[n])=O;153.0655:[C]([C][C][O])[N]C(c([c])n[c])=O;154.069:[C]([C][C][O])[N]C([c]n[c][C])=O;155.0816:[C]([C][C][O])[N]C([c]n[c][C])=O;159.0915:[c]([c])c1c([c])c([c])c(c([C])[n])n1;170.0609:[c]1[c][c]c2c([c][c][C]=O)[c]nc2[c]1;267.114:[c]1[c][c]c2c3[c]c(C([N][C][C][C][O])=O)n[c]c3nc2[c]1 283.132076784 CNP0382239 C16H17N3O2 91.0554:[C7H5+H]+H+;102.0466:[C4H8NO2]+;103.055:[C4H8NO2]+H+;104.0574:[C7H5N]+H+;105.0448:[C6H5N2]+;114.0548:[C5H8NO2]+;115.0547:[C5H8NO2]+H+;115.0855:[C5H8N2O+2H]+H+;117.0573:[C8H5N+H]+H+;118.0665:[C8H8N]+;125.0709:[C6H8N2O]+H+;128.0488:[C9H6N]+;130.0651:[C9H6N+H]+H+;131.0683:[C8H5N2+H]+H+;132.0807:[C9H8N+H]+H+;133.0843:[C8H8N2]+H+;142.0637:[C6H9N2O2]+H+;153.0655:[C7H9N2O2]+;154.069:[C7H11N2O2-H]+;155.0816:[C7H11N2O2]+;159.0915:[C10H8N2+2H]+H+;170.0609:[C11H6NO+H]+H+;267.114:[C15H14N3O2-H]+ UHFFFAOYSA IEQTWJVGIMNOCN 88.3658753663487 91.0554_4.4;102.0466_3.4;103.055_27.1;104.0574_5.4;105.0448_3.3;114.0548_6.0;115.0547_3.7;115.0855_3.5;117.0573_7.8;118.0665_3.6;125.0709_10.0;128.0488_9.3;130.0651_999.0;131.0683_85.6;132.0807_38.5;133.0843_3.1;142.0637_4.6;153.0655_21.4;154.069_3.7;155.0816_12.8;159.0915_11.4;170.0609_6.8;267.114_5.5 23 26 439 439_CNP0382239 0.3249787567648514 0.6064725766219925 InChI=1S/C16H17N3O2/c1-15(2)16(20,13-8-4-3-5-9-13)19(21)14(18-15)12-7-6-10-17-11-12/h3-11,18,20H,1-2H3 1213.0;1266.0;1366.0;753.0;2142.0;1366.0;1266.0;1366.0;1877.0;696.0;796.0;1409.0;1309.0;1672.0;1158.0;1572.0;1572.0;1672.0;448.0 2 91.0554:[c]1[c][c][c]c([c]1)[C];102.0466:[C]([C])([C])[C](N=O)[O];103.055:[C]([C])([C])[C](N=O)[O];105.0448:[c]1[c][c][c]c([c]1)[C][O];114.0548:[C]([C])([C])C([c])(N=O)[O];115.0547:C([C])([C])([C](N=O)[O])[N];117.0573:C([C])([C])([C](N=O)[O])[N];118.0665:C([C])([C])([C](N=O)[O])[N];125.0709:[c]([c])C([N][C]([C])[C])=[N]=O;128.0488:C1([C])([C])[C](N(=[C][N]1)=O)[O];130.0651:C1([C])([C])[C](N(=[C][N]1)=O)[O];131.0683:[c]1[c][c]n[c]c1[C][N][C][C];133.0843:[c]1[c][c]n[c]c1[C][N][C][C];142.0637:C=1([c])[N]C([C])([C])[C](N1=O)[O];146.0603:[c]1[c][c][c]c([c]1)[C]([C]([C])[N])[O];153.0655:[c]([c])C=1[N]C([C])([C])[C](N1=O)[O];154.069:[c]([c])C=1[N]C([C])([C])[C](N1=O)[O];155.0816:[c]([c])C=1[N]C([C])([C])[C](N1=O)[O];267.114:[c]1[c][c][c]c([c]1)C2([C]([C])[N]C(c3[c][c][c]n[c]3)=N2=O)[O] 283.132076784 CNP0362771 C16H17N3O2 91.0554:[C7H4+2H]+H+;102.0466:[C4H7NO2]+H+;103.055:[C4H7NO2+H]+H+;105.0448:[C7H6O-H]+;114.0548:[C5H7NO2]+H+;115.0547:[C4H8N2O2-H]+;117.0573:[C4H8N2O2]+H+;118.0665:[C4H8N2O2+H]+H+;125.0709:[C6H8N2O]+H+;128.0488:[C5H8N2O2]+;130.0651:[C5H8N2O2+H]+H+;131.0683:[C8H8N2-H]+;133.0843:[C8H8N2]+H+;142.0637:[C6H8N2O2+H]+H+;146.0603:[C9H10NO-2H]+;153.0655:[C7H9N2O2]+;154.069:[C7H9N2O2]+H+;155.0816:[C7H9N2O2+H]+H+;267.114:[C15H14N3O2-H]+ UHFFFAOYSA RKGJTVCSPDBIRY 87.30741559464713 91.0554_4.4;102.0466_3.4;103.055_27.1;105.0448_3.3;114.0548_6.0;115.0547_3.7;117.0573_7.8;118.0665_3.6;125.0709_10.0;128.0488_9.3;130.0651_999.0;131.0683_85.6;133.0843_3.1;142.0637_4.6;146.0603_6.3;153.0655_21.4;154.069_3.7;155.0816_12.8;267.114_5.5 19 26 439 439_CNP0362771 0.3319222105498997 0.4768489304879726 InChI=1S/C16H17N3O2/c1-11-17-18-16(20-11)13-6-7-19(9-13)10-14-8-12-4-2-3-5-15(12)21-14/h2-5,8,13H,6-7,9-10H2,1H3 1455.0;1834.0;1934.0;2034.0;1355.0;1891.0;1791.0;1991.0;653.0;2196.0;2096.0;2196.0;2296.0;2239.0;610.0;2339.0;1201.0;448.0 2 91.0554:[c]1[c][c]c([c])[c][c]1;102.0466:[c]1[c][c]c([c][c])[c][c]1;103.055:[c]1[c][c]c([c][c])[c][c]1;104.0574:[c]1[c][c]c([c][c])[c][c]1;105.0448:[c]1[c][c]c([c])c([c]1)o;114.0548:[c]1[c][c]c([c][c][C])[c][c]1;115.0547:[c]1[c][c]c([c][c][C])[c][c]1;118.0665:[c]1[c][c]c([c][c][C])[c][c]1;125.0709:c1([C])nnc([C]([C])[C])o1;128.0488:[c]1[c][c]c([c][c][C][N])[c][c]1;130.0651:[c]1[c][c]c([c][c][C][N])[c][c]1;131.0683:[c]1[c][c]c([c][c][C][N])[c][c]1;132.0807:[c]1[c][c]c([c][c][C][N])[c][c]1;142.0637:[c]1[c][c]c([c][c][C][N][C])[c][c]1;146.0603:[c]1[c][c]c2[c]c([C][N])oc2[c]1;155.0816:[c]1[c][c]c([c][c][C][N][C][C])[c][c]1;170.0609:[c]1[c][c]c2[c]c([C][N][C][C])oc2[c]1;267.114:[c]1[c][c]c2[c]c([C]N3[C][C][C]([C]3)c4nn[c]o4)oc2[c]1 283.132076784 CNP0010703 C16H17N3O2 91.0554:[C7H5+H]+H+;102.0466:[C8H5]+H+;103.055:[C8H5+H]+H+;104.0574:[C8H5+2H]+H+;105.0448:[C7H5O]+;114.0548:[C9H7-H]+;115.0547:[C9H7]+;118.0665:[C9H7+2H]+H+;125.0709:[C6H8N2O]+H+;128.0488:[C9H7N-H]+;130.0651:[C9H7N]+H+;131.0683:[C9H7N+H]+H+;132.0807:[C9H7N+2H]+H+;142.0637:[C10H9N-H]+;146.0603:[C9H7NO]+H+;155.0816:[C11H11N-2H]+;170.0609:[C11H10NO-2H]+;267.114:[C15H14N3O2-H]+ UHFFFAOYSA JXWUEJZBDGIHRD 68.64687597560649 91.0554_4.4;102.0466_3.4;103.055_27.1;104.0574_5.4;105.0448_3.3;114.0548_6.0;115.0547_3.7;118.0665_3.6;125.0709_10.0;128.0488_9.3;130.0651_999.0;131.0683_85.6;132.0807_38.5;142.0637_4.6;146.0603_6.3;155.0816_12.8;170.0609_6.8;267.114_5.5 18 26 439 439_CNP0010703 0.2895498551594914 0.40623231694911 InChI=1S/C13H21N3O2S/c17-10-1-6-16(7-10)8-12-15-11(9-19-12)13(18)2-4-14-5-3-13/h9-10,14,17-18H,1-8H2 1982.0;2082.0;1882.0;2082.0;2082.0;1286.0;1201.0;1982.0;2082.0;1201.0;1286.0;958.0;710.0 2 102.0466:[c]([C]N([C])[C])s;103.055:[c]([C]N([C])[C])s;115.0547:[C]([C])N([C])[C][c]s;115.0855:[C]([C]N([C])[C][c][n])[O];117.0573:c([C]N([C])[C])([n])s;125.0709:[C]1[C][C]([C]N1[C][c][n])[O];128.0488:[c]1[c]sc([C][N][C])n1;130.0651:[C]([C])N([C])[C]c([n])s;131.0683:[C]([C])N([C])[C]c([n])s;142.0637:[C]([C])[N][C]c1n[c][c]s1;146.0603:[C]1[C][C]([C]N1[C][c]s)[O];170.0609:[C]([C][C](c1[c]sc([C])n1)[O])[N];267.114:[C][C]C([C][C])(c1[c]sc([C]N2[C][C][C]([C]2)[O])n1)[O] 283.135447912 CNP0007640 C13H21N3O2S 102.0466:[C4H6NS+H]+H+;103.055:[C4H6NS+2H]+H+;115.0547:[C5H8NS]+H+;115.0855:[C5H8N2O+2H]+H+;117.0573:[C4H6N2S+2H]+H+;125.0709:[C6H10N2O-H]+;128.0488:[C5H5N2S+2H]+H+;130.0651:[C5H8N2S+H]+H+;131.0683:[C5H8N2S+2H]+H+;142.0637:[C6H7N2S+2H]+H+;146.0603:[C6H10NOS+H]+H+;170.0609:[C7H9N2OS]+H+;267.114:[C13H20N2O2S-H]+ UHFFFAOYSA HKRDPRBIEVSRIY 58.48095213373284 102.0466_3.4;103.055_27.1;115.0547_3.7;115.0855_3.5;117.0573_7.8;125.0709_10.0;128.0488_9.3;130.0651_999.0;131.0683_85.6;142.0637_4.6;146.0603_6.3;170.0609_6.8;267.114_5.5 13 26 439 439_CNP0007640 0.26988180711612647 0.351702847498807 InChI=1S/C13H21N3O2S/c17-13(1-3-14-4-2-13)11-10-19-12(15-11)9-16-5-7-18-8-6-16/h10,14,17H,1-9H2 1213.0;1982.0;1286.0;2082.0;1990.0;958.0;710.0;2082.0;1286.0;1201.0;2090.0 2 102.0466:[c]([C]N([C])[C])s;103.055:[c]([C]N([C])[C])s;115.0547:[C][C][N][C][c]s[c];117.0573:c([C]N([C])[C])([n])s;125.0709:[C]1[C]N([C][C]O1)[C][c][n];128.0488:[c]1[c]sc([C][N][C])n1;130.0651:[C][C][N][C]c([n])s[c];142.0637:[C][C][N][C]c1n[c][c]s1;146.0603:[C]1[C]N([C][C]O1)[C][c]s;170.0609:[C]([C][C](c1[c]sc([C])n1)[O])[N];267.114:[C][C]C([C][C])(c1[c]sc([C]N2[C][C]O[C][C]2)n1)[O] 283.135447912 CNP0007708 C13H21N3O2S 102.0466:[C4H6NS+H]+H+;103.055:[C4H6NS+2H]+H+;115.0547:[C5H7NS+H]+H+;117.0573:[C4H6N2S+2H]+H+;125.0709:[C6H10N2O-H]+;128.0488:[C5H5N2S+2H]+H+;130.0651:[C5H7N2S+2H]+H+;142.0637:[C6H7N2S+2H]+H+;146.0603:[C6H10NOS+H]+H+;170.0609:[C7H9N2OS]+H+;267.114:[C13H20N2O2S-H]+ UHFFFAOYSA GTGFLDHLYTWJDI 50.6309235669497 102.0466_3.4;103.055_27.1;115.0547_3.7;117.0573_7.8;125.0709_10.0;128.0488_9.3;130.0651_999.0;142.0637_4.6;146.0603_6.3;170.0609_6.8;267.114_5.5 11 26 439 439_CNP0007708 0.2591669718796085 0.2734529888743437 InChI=1S/C15H22ClNO2/c1-5-13-8-6-7-11(2)15(13)17(14(18)9-16)12(3)10-19-4/h6-8,12H,5,9-10H2,1-4H3 710.0;653.0;610.0;853.0;753.0;653.0;753.0;653.0;448.0;405.0;810.0 2 91.0554:[c]1[c][c][c][c]c1[C];102.0466:[c]1[c][c]c([C])[c]c1[C];103.055:[c]1[c][c]c([C])[c]c1[C];104.0574:[c]1[c][c]c([C])[c]c1[C];114.0548:[C]([C])([C]O[C])[N][C]=O;115.0547:[C]([C])([C]O[C])[N][C]=O;118.0665:[C]([C])c1[c][c][c]c([C])[c]1;131.0683:[C]([C])c1[c][c][c]c([C])c1[N];132.0807:[C]([C])c1[c][c][c]c([C])c1[N];133.0843:[C]([C])c1[c][c][c]c([C])c1[N];267.114:[c]1[c][c]c([C])c(c1[C])N([C]([C])[C]O[C])C([C]Cl)=O 283.133906624 CNP0238339 C15H22ClNO2 91.0554:[C7H6]+H+;102.0466:[C8H8-2H]+;103.055:[C8H8-H]+;104.0574:[C8H8]+;114.0548:[C5H9NO2-H]+;115.0547:[C5H9NO2]+;118.0665:[C9H11-H]+;131.0683:[C9H11N-2H]+;132.0807:[C9H11N-H]+;133.0843:[C9H11N]+;267.114:[C14H19ClNO2-H]+ UHFFFAOYSA WVQBLGZPHOPPFO 39.36612250174575 91.0554_4.4;102.0466_3.4;103.055_27.1;104.0574_5.4;114.0548_6.0;115.0547_3.7;118.0665_3.6;131.0683_85.6;132.0807_38.5;133.0843_3.1;267.114_5.5 11 26 439 439_CNP0238339 0.24427933216589698 0.23969445881211 InChI=1S/C16H17N3O2/c20-16(12-6-7-12)19-9-8-13(10-19)15-18-17-14(21-15)11-4-2-1-3-5-11/h1-5,12-13H,6-10H2 1456.0;1152.0;1356.0;1058.0;1934.0;1934.0;2299.0;2199.0;1700.0;1818.0;1704.0;1704.0;2048.0;2339.0;2036.0 2 91.0554:[c]1[c][c][c]c([c]1)-[c];104.0574:[c]1[c][c][c]c([c]1)-[c][n];105.0448:[c]1[c][c][c]c([c]1)-[c]o;125.0709:[C][C][C]([C])c1nn[c]o1;128.0488:[c]1[c][c][c]c([c]1)-[c]nn[c];131.0683:[c]1[c][c][c]c([c]1)-[c]nn[c];132.0807:[C]1[C][C]1[C]N2[C][C][C]([C]2)[c];133.0843:[C]1[C][C]1[C]N2[C][C][C]([C]2)[c];142.0637:[C]1[C][C]([C]N1[C]=O)c([n])o;146.0603:[c]1[c][c][c]c([c]1)-[c]oc([C])[n];153.0655:[C]1[C][C]([C]N1[C]=O)c(n[n])o;154.069:[C]1[C][C]([C]N1[C]=O)c(n[n])o;155.0816:[C]1[C][C]([C]N1C([C])=O)c([n])o;159.0915:[c]1[c][c][c]c([c]1)-[c]nn[c][C][C];170.0609:[c]1[c][c][c]c([c]1)-[c]o[c][C]([C][C])[C] 283.132076784 CNP0343493 C16H17N3O2 91.0554:[C7H5+H]+H+;104.0574:[C7H5N]+H+;105.0448:[C7H5O]+;125.0709:[C6H7N2O+H]+H+;128.0488:[C8H5N2-H]+;131.0683:[C8H5N2+H]+H+;132.0807:[C9H12N-2H]+;133.0843:[C9H12N-H]+;142.0637:[C6H7N2O2+2H]+H+;146.0603:[C9H6NO+H]+H+;153.0655:[C6H7N3O2]+;154.069:[C6H7N3O2]+H+;155.0816:[C7H8N2O2+2H]+H+;159.0915:[C10H8N2+2H]+H+;170.0609:[C12H12O-2H]+ UHFFFAOYSA JGTFEIJZAZPMPD 34.50626547337943 91.0554_4.4;104.0574_5.4;105.0448_3.3;125.0709_10.0;128.0488_9.3;131.0683_85.6;132.0807_38.5;133.0843_3.1;142.0637_4.6;146.0603_6.3;153.0655_21.4;154.069_3.7;155.0816_12.8;159.0915_11.4;170.0609_6.8 15 26 439 439_CNP0343493 0.2504569363690205 0.2304472805527072 InChI=1S/C14H14N6O/c1-2-11(16-5-1)14-18-13(19-21-14)10-3-4-12(17-8-10)20-7-6-15-9-20/h3-4,6-9,11,16H,1-2,5H2/p+1 1674.0;2452.0;348.0;1325.0;1979.0;2581.0;1320.0;2079.0;710.0;1058.0;1774.0;1574.0 2 105.0448:[c]([c])[c]-n1[c][c][n+][c]1;114.0548:[C]([C])[C](c([n])o[n])[N];115.0855:[C]([C])[C](c([n])o[n])[N];125.0709:[C]([C][C])[C]c1n[c]no1;128.0488:[c]1[c][c][c]nc1-n([c][c])[c];131.0683:[c]1[c][c][c]nc1-n([c][c])[c];133.0843:[c]([c][c][c])[c]-n1[c][c][n+][c]1;142.0637:[c]1[c]c([c]nc1-n([c][c])[c])-[c];146.0603:[c]1[c][c][c]nc1-n2[c][c][n+][c]2;159.0915:[C]1[C][C][N][C]1[c]n[c]-c([c][c])[c];170.0609:[c]1[c]c([c]nc1-n2[c][c][n+][c]2)-[c][n];267.114:[C]([C][C])[C]c1nc(-c2[c][c]c(n[c]2)-n3[c][c][n+][c]3)no1 283.13018552009004 CNP0027441 C14H15N6O+ 105.0448:[C6H6N2-H]+;114.0548:[C4H6N3O+H]+H+;115.0855:[C4H6N3O+2H]+H+;125.0709:[C6H7N2O+H]+H+;128.0488:[C8H6N2-2H]+;131.0683:[C8H6N2]+H+;133.0843:[C8H7N2+H]+H+;142.0637:[C9H6N2]+;146.0603:[C8H7N3]+H+;159.0915:[C10H11N2]+;170.0609:[C9H7N4-H]+;267.114:[C14H14N5O-H]+ UHFFFAOYSA PGQTZDWOJPHWFM 33.17504743237858 105.0448_3.3;114.0548_6.0;115.0855_3.5;125.0709_10.0;128.0488_9.3;131.0683_85.6;133.0843_3.1;142.0637_4.6;146.0603_6.3;159.0915_11.4;170.0609_6.8;267.114_5.5 12 26 439 439_CNP0027441 0.23756968646135815 0.2164378584844412 InChI=1S/C18H20O3/c1-10-4-3-5-12-13-6-7-18(21)9-17(13,8-11(18)2)15(14(10)12)16(19)20/h3-5,13,15,21H,2,6-9H2,1H3,(H,19,20)/p-1 696.0;1144.0;1044.0;1044.0;1392.0;1392.0;1492.0;1492.0;448.0;1056.0;1492.0 2 91.0554:[c]1[c][c][c][c]c1[C];102.0466:[c]1[c][c][c]c(c1[C])[C];103.055:[c]1[c][c][c]c(c1[C])[C];104.0574:[c]1[c][c][c]c(c1[C])[C];118.0665:[C]1[C][C][C]2[C]C(=[C])[C]1[C]2;125.0709:[C](=[C])[C][C]([C])[C]C(=O)[O-];153.0655:[C]1[C][C][C]([C][C]1[O])[C]C(=O)[O-];154.069:[C]1[C][C][C]([C][C]1[O])[C]C(=O)[O-];155.0816:[C]1[C][C][C]([C][C]1[O])[C]C(=O)[O-];159.0915:[c]1[c][c]c([C][C][C][C][O])[c]c1[C];267.114:[c]1[c][c]c2[C]3[C][C]C4([C]C3([C]C4=[C])[C](c2[c]1)C(=O)[O-])[O] 283.13396804791006 CNP0086001 C18H19O3- 91.0554:[C7H6]+H+;102.0466:[C8H7-H]+;103.055:[C8H7]+;104.0574:[C8H7]+H+;118.0665:[C9H10]+;125.0709:[C7H7O2+H]+H+;153.0655:[C8H9O3]+;154.069:[C8H9O3]+H+;155.0816:[C8H9O3+H]+H+;159.0915:[C11H12O-H]+;267.114:[C17H16O3-H]+ UHFFFAOYSA IFYWTLQMNWNCFH 31.15825972935062 91.0554_4.4;102.0466_3.4;103.055_27.1;104.0574_5.4;118.0665_3.6;125.0709_10.0;153.0655_21.4;154.069_3.7;155.0816_12.8;159.0915_11.4;267.114_5.5 11 26 439 439_CNP0086001 0.23244282833728175 0.2143880955612735 InChI=1S/C16H17N3O2/c1-12(20)17-14-8-10-16(11-9-14)19(13(2)21)18-15-6-4-3-5-7-15/h3-11,18H,1-2H3,(H,17,20) 1048.0;1729.0;1584.0;710.0;1629.0;448.0;665.0;765.0;1629.0;1248.0 2 104.0574:[c][c]c([c][c])N=[C][C];105.0448:[c]1[c][c][c]c([c]1)[N][N];117.0573:[c]1[c]c([c][c][c]1)N=[C][C];118.0665:[c]1[c]c([c][c][c]1)N=[C][C];125.0709:[c]([c])c([c])[N][N]C([C])=O;131.0683:[c]1[c][c][c]c([c]1)[N][N][C][C];133.0843:[c]1[c][c][c]c([c]1)[N][N][C][C];142.0637:[c]1[c][c][c]c([c]1)[N][N]c([c])[c];159.0915:[c]1[c][c][c]c([c]1)[N][N]c([c])[c][c];267.114:[c]1[c][c][c]c([c]1)[N]N(C([C])=O)c2[c][c]c([c][c]2)N=[C][O] 283.132076784 CNP0373844 C16H17N3O2 104.0574:[C7H6N]+;105.0448:[C6H6N2-H]+;117.0573:[C8H6N]+H+;118.0665:[C8H6N+H]+H+;125.0709:[C6H7N2O+H]+H+;131.0683:[C8H9N2-2H]+;133.0843:[C8H9N2]+;142.0637:[C9H8N2-2H]+;159.0915:[C10H9N2+H]+H+;267.114:[C15H14N3O2-H]+ UHFFFAOYSA VMEIVUORYOLVJU 30.863177131551566 104.0574_5.4;105.0448_3.3;117.0573_7.8;118.0665_3.6;125.0709_10.0;131.0683_85.6;133.0843_3.1;142.0637_4.6;159.0915_11.4;267.114_5.5 10 26 439 439_CNP0373844 0.2236032119079007 0.1369083359819465 InChI=1S/C16H17N3O2/c1-9(2)7-18-11-8-19-15-13-10(4-5-17-14(11)13)6-12(21-3)16(15)20/h4-6,8-9,18H,7H2,1-3H3 1365.0;2285.0;2284.0;1308.0;448.0;1001.0 2 105.0448:[c][c]c([C]=[C]O[C])[c];128.0488:[c]1[c][c]c2c([c][c]n[c]2)n1;142.0637:[c]1[c]c([C])c2c([c][c]n[c]2)n1;159.0915:[C]([C])([C])[C][N][c]c([c][c][c])n[c];170.0609:[c]1[c]c([C])c2c(c([c]n[c]2)[N][C])n1;267.114:[c]1[c]c2[C]=C(C(c3c2c(c([c]n3)[N][C][C][C])n1)=O)O[C] 283.132076784 CNP0121264 C16H17N3O2 105.0448:[C7H6O-H]+;128.0488:[C8H3N2]+H+;142.0637:[C9H4N2+H]+H+;159.0915:[C10H12N2-H]+;170.0609:[C10H7N3]+H+;267.114:[C15H14N3O2-H]+ UHFFFAOYSA ZBJSECODVOITAH 19.70923904676011 105.0448_3.3;128.0488_9.3;142.0637_4.6;159.0915_11.4;170.0609_6.8;267.114_5.5 6 26 439 439_CNP0121264 0.22013652207800213 1.0 InChI=1S/C28H32N4O4/c1-17(10-11-19-8-6-5-7-9-19)29-25(33)18(2)32-26(34)28(3)24-21(14-15-31(28)27(32)35)22-16-20(36-4)12-13-23(22)30-24/h5-9,12-13,16-18,30H,10-11,14-15H2,1-4H3,(H,29,33) 961.0;348.0;753.0;1937.0;1837.0;1044.0;958.0;1158.0;865.0;1201.0;710.0;710.0;610.0;610.0;958.0 2 70.0656:[C][C][C]([C])[N];91.0541:[c]1[c][c][c]c([c]1)[C];98.0602:[C]([C])N=C([C][C])[O];120.0807:[c]([c])c([c])[C][C][C]([C])[N];121.0839:[c]([c])c([c])[C][C][C]([C])[N];154.0731:[C]([C])N1C([C]([C])N([C])C1=O)=O;155.0766:[C]([C])([C])N=C([C]([C])[N][C]=O)[O];172.1114:[C][C][C]([C])N=C([C]([C])[N][C]=O)[O];189.1395:[c]1[c][c][c]c([c]1)[C][C][C]([C])N=[C][C][C];200.109:[C][C][C]([C])N=C([C]([C])N([C]=O)[C]=O)[O];217.1331:[c]1[c][c][c]c([c]1)[C][C][C]([C])N=C([C]([C])[N])[O];245.128:[c]1[c][c][c]c([c]1)[C][C][C]([C])N=C([C]([C])[N][C]=O)[O];246.1314:[c]1[c][c][c]c([c]1)[C][C][C]([C])N=C([C]([C])[N][C]=O)[O];247.1358:[c]1[c][c][c]c([c]1)[C][C][C]([C])N=C([C]([C])[N][C]=O)[O];284.1383:[c]1[c]c([c]c2c3[C][C][N]C([C])(c3nc12)C([N][C][C])=O)O[C] 488.24235550399993 CNP0352409 C28H32N4O4 70.0656:[C4H8N]+;91.0541:[C7H7]+;98.0602:[C5H9NO-H]+;120.0807:[C8H11N-H]+;121.0839:[C8H11N]+;154.0731:[C7H9N2O2]+H+;155.0766:[C7H11N2O2]+;172.1114:[C8H13N2O2+2H]+H+;189.1395:[C13H16N+2H]+H+;200.109:[C9H13N2O3+2H]+H+;217.1331:[C13H18N2O-H]+;245.128:[C14H18N2O2-H]+;246.1314:[C14H18N2O2]+;247.1358:[C14H18N2O2]+H+;284.1383:[C16H18N3O2]+ UHFFFAOYSA MMPRKMGNJFBEBT 111.01326480726723 70.0656_55.8;91.0541_11.8;98.0602_19.7;120.0807_161.6;121.0839_13.2;154.0731_158.7;155.0766_11.8;172.1114_12.0;189.1395_16.2;200.109_15.6;217.1331_61.7;245.128_999.0;246.1314_161.6;247.1358_20.9;284.1383_13.5 15 15 442 442_CNP0352409 0.5619529252065298 0.985949948501008 InChI=1S/C28H32N4O4/c33-25-17-21(19-9-3-1-4-10-19)29-27(35)23-13-7-16-32(23)26(34)18-22(20-11-5-2-6-12-20)30-28(36)24-14-8-15-31(24)25/h1-6,9-12,21-24H,7-8,13-18H2,(H,29,35)(H,30,36) 653.0;653.0;696.0;1061.0;653.0;653.0;753.0;653.0;610.0;710.0;1592.0;1409.0 2 70.0656:[C]1[C][C][N][C]1;91.0541:[c]1[c][c][c]c([c]1)[C];98.0602:[C]1[C][C]N([C]1)[C]=O;120.0807:[c]1[c][c][c]c([c]1)[C]([C])[N];154.0731:[C]1[C][C]N([C]1C(=[N])[O])C([C])=O;155.0766:[C]1[C][C]N([C]1C(=[N])[O])C([C])=O;200.109:[c]1[c][c][c]c([c]1)[C][C]C(N2[C][C][C][C]2)=O;217.1331:[c]1[c][c][c]c([c]1)[C]([C])N=C([C]2[C][C][C][N]2)[O];245.128:[c]1[c][c][c]c([c]1)[C][C]C(N2[C][C][C][C]2C(=[N])[O])=O;246.1314:[c]1[c][c][c]c([c]1)[C][C]C(N2[C][C][C][C]2C(=[N])[O])=O;247.1358:[c]1[c][c][c]c([c]1)[C]([C])N=C([C]([C])N([C])C([C])=O)[O];284.1383:[c]1[c][c][c]c([c]1)[C]([C]C(N2[C][C][C][C]2C(=N[C][C])[O])=O)[N] 488.242355504 CNP0366972 C28H32N4O4 70.0656:[C4H7N]+H+;91.0541:[C7H6]+H+;98.0602:[C5H7NO]+H+;120.0807:[C8H8N+H]+H+;154.0731:[C7H10N2O2]+;155.0766:[C7H10N2O2]+H+;200.109:[C13H15NO-H]+;217.1331:[C13H16N2O]+H+;245.128:[C14H16N2O2]+H+;246.1314:[C14H16N2O2+H]+H+;247.1358:[C14H16N2O2+2H]+H+;284.1383:[C16H19N3O2-H]+ UHFFFAOYSA PDLPVRYEPINIBU 109.45352271965392 70.0656_55.8;91.0541_11.8;98.0602_19.7;120.0807_161.6;154.0731_158.7;155.0766_11.8;200.109_15.6;217.1331_61.7;245.128_999.0;246.1314_161.6;247.1358_20.9;284.1383_13.5 12 15 442 442_CNP0366972 0.7555646491226368 0.9711996471695894 InChI=1S/C28H32N4O4/c33-25-23-13-8-16-32(23)28(36)22(18-20-11-5-2-6-12-20)30-26(34)24-14-7-15-31(24)27(35)21(29-25)17-19-9-3-1-4-10-19/h1-6,9-12,21-24H,7-8,13-18H2,(H,29,33)(H,30,34) 653.0;348.0;696.0;1061.0;958.0;1058.0;753.0;653.0;610.0;710.0;1814.0;1409.0 2 70.0656:[C]1[C][C][N][C]1;91.0541:[c]1[c][c][c]c([c]1)[C];98.0602:[C]1[C][C]N([C]1)[C]=O;120.0807:[c]1[c][c][c]c([c]1)[C][C][N];154.0731:[C]1[C][C]N([C]1C(=[N])[O])C([C])=O;155.0766:[C]1[C][C]N([C]1C(=[N])[O])C([C])=O;200.109:[c]1[c][c][c]c([c]1)[C][C]C(N2[C][C][C][C]2)=O;217.1331:[c]1[c][c][c]c([c]1)[C][C]N=C([C]2[C][C][C][N]2)[O];245.128:[c]1[c][c][c]c([c]1)[C][C]C(N2[C][C][C][C]2C(=[N])[O])=O;246.1314:[c]1[c][c][c]c([c]1)[C][C]C(N2[C][C][C][C]2C(=[N])[O])=O;247.1358:[c]1[c][c][c]c([c]1)[C][C](C(N([C])[C]([C])C(=[N])[O])=O)[N];284.1383:[c]1[c][c][c]c([c]1)[C][C](C(N2[C][C][C][C]2C(=N[C][C])[O])=O)[N] 488.242355504 CNP0257729 C28H32N4O4 70.0656:[C4H7N]+H+;91.0541:[C7H7]+;98.0602:[C5H7NO]+H+;120.0807:[C8H8N+H]+H+;154.0731:[C7H9N2O2]+H+;155.0766:[C7H9N2O2+H]+H+;200.109:[C13H15NO-H]+;217.1331:[C13H16N2O]+H+;245.128:[C14H16N2O2]+H+;246.1314:[C14H16N2O2+H]+H+;247.1358:[C13H14N3O2+2H]+H+;284.1383:[C16H19N3O2-H]+ UHFFFAOYSA QLPBAXRSKZBNQY 107.81604361196214 70.0656_55.8;91.0541_11.8;98.0602_19.7;120.0807_161.6;154.0731_158.7;155.0766_11.8;200.109_15.6;217.1331_61.7;245.128_999.0;246.1314_161.6;247.1358_20.9;284.1383_13.5 12 15 442 442_CNP0257729 1.0 0.9672679573679248 InChI=1S/C21H36N4O9/c1-14(6-10-26)12-18(27)24(32)8-3-4-17(23)21(31)34-11-7-15(2)13-19(28)25(33)9-5-16(22)20(29)30/h12-13,16-17,26,32-33H,3-11,22-23H2,1-2H3,(H,29,30) 753.0;765.0;1248.0;796.0;696.0;796.0;696.0;765.0;360.0;460.0;570.0 2 70.0656:[C]([C][C])[C][N];98.0602:[C]([C][C])[C]([C]=O)[N];120.0807:[C]([C][C]([C][O])[N])[N][O];154.0731:[C]([C][C][N])N(C([C]=[C][C])=O)[O];155.0766:[C]([C][C][N])N(C([C]=[C][C])=O)[O];172.1114:[C]([C][C]N(C([C]=[C][C])=O)[O])[C][N];200.109:[C]([C][C]N(C([C]=[C][C][C][O])=O)[O])[C][N];245.128:[C]([C][C]N(C([C]=C([C])[C][C][O])=O)[O])[C]C(=O)[O];246.1314:[C]([C][C](C(=O)[O])[N])N(C([C]=C([C])[C][C][O])=O)[O];247.1358:[C]([C][C](C(=O)[O])[N])N(C([C]=C([C])[C][C][O])=O)[O];284.1383:[C]([C][C](C(=O)[O])[N])[N]C([C]=C([C])[C][C]OC([C][N])=O)=O 488.248228732 CNP0173300 C21H36N4O9 70.0656:[C4H9N-H]+;98.0602:[C5H9NO-H]+;120.0807:[C4H9N2O2+2H]+H+;154.0731:[C7H11N2O2-H]+;155.0766:[C7H11N2O2]+;172.1114:[C8H14N2O2+H]+H+;200.109:[C9H16N2O3]+;245.128:[C11H17NO5+H]+H+;246.1314:[C10H17N2O5]+H+;247.1358:[C10H17N2O5+H]+H+;284.1383:[C12H18N3O5]+ UHFFFAOYSA QJCLTODKIFEDDC 107.3795738908699 70.0656_55.8;98.0602_19.7;120.0807_161.6;154.0731_158.7;155.0766_11.8;172.1114_12.0;200.109_15.6;245.128_999.0;246.1314_161.6;247.1358_20.9;284.1383_13.5 11 15 442 442_CNP0173300 0.5407795572327009 0.9546798174952812 InChI=1S/C28H32N4O4/c33-25-14-23(18-30-15-20-13-21(17-30)24-7-4-8-27(34)32(24)16-20)36-26(28(25)35)19-29-9-11-31(12-10-29)22-5-2-1-3-6-22/h1-8,14,20-21,35H,9-13,15-19H2 915.0;1406.0;1306.0;610.0;710.0;1113.0;1013.0;1148.0;1072.0;708.0;708.0;808.0;1508.0;865.0 2 70.0656:[C][C][N][C][C];91.0541:[c]([c][c])[c][C]([C])[C];98.0602:[C]([C])([C])[C]nc=O;120.0807:[c]1[c][c][c]c([c]1)[N][C][C];121.0839:[c]1[c][c][c]c([c]1)[N][C][C];154.0731:[C]1[C]N([C][C][N]1)[C]c([c][O])o;155.0766:[C]1[C]N([C][C][N]1)[C]c([c][O])o;172.1114:[c]1[c][c][c]n2[C][C]3[C][C]([C][N][C]3)c12;189.1395:[c]1[c][c][c]c([c]1)N2[C][C]N([C][C]2)[C][c];217.1331:[c]1[c][c][c]c([c]1)N2[C][C]N([C][C]2)[C][c][c][O];245.128:[c]1[c][c]c(n2[C][C]3[C][C]([C]N([C]3)[C]c([c])o)c12)=O;246.1314:[c]1[c][c]c(n2[C][C]3[C][C]([C]N([C]3)[C]c([c])o)c12)=O;247.1358:[c]1[c][c][c]c([c]1)N2[C][C]N([C][C]2)[C]c([c][O])o[c];284.1383:[c]1[c][c][c]c([c]1)N2[C][C]N([C][C]2)[C]c3[c]c([c]c([C])o3)=O 488.2423555040001 CNP0400792 C28H32N4O4 70.0656:[C4H8N]+;91.0541:[C7H8-H]+;98.0602:[C5H7NO]+H+;120.0807:[C8H9N]+H+;121.0839:[C8H9N+H]+H+;154.0731:[C7H11N2O2-H]+;155.0766:[C7H11N2O2]+;172.1114:[C11H13N2-H]+;189.1395:[C12H15N2+H]+H+;217.1331:[C13H16N2O]+H+;245.128:[C14H16N2O2]+H+;246.1314:[C14H16N2O2+H]+H+;247.1358:[C14H16N2O2+2H]+H+;284.1383:[C17H17N2O2+2H]+H+ UHFFFAOYSA YQFGMWJPCOERGA 105.9821233857572 70.0656_55.8;91.0541_11.8;98.0602_19.7;120.0807_161.6;121.0839_13.2;154.0731_158.7;155.0766_11.8;172.1114_12.0;189.1395_16.2;217.1331_61.7;245.128_999.0;246.1314_161.6;247.1358_20.9;284.1383_13.5 14 15 442 442_CNP0400792 0.5348063733775041 0.9484516598590844 InChI=1S/C22H32N8O5/c23-14(10-12-11-28-15-5-2-1-4-13(12)15)19(32)29-16(7-8-18(24)31)20(33)30-17(21(34)35)6-3-9-27-22(25)26/h1-2,4-5,11,14,16-17,28H,3,6-10,23H2,(H2,24,31)(H,29,32)(H,30,33)(H,34,35)(H4,25,26,27) 1673.0;1773.0;1838.0;1772.0;1572.0;796.0;896.0;696.0;961.0;796.0;710.0;810.0;1161.0;796.0 2 70.0656:[c]([C][C][N])[c];91.0541:[c]1[c][c]c([c])[c][c]1;98.0602:[c]([C][C]([C][O])[N])[c];120.0807:[c]([c])c1c([c])c([C])[c]n1;121.0839:c1([C][C][N])[c]n[c]c1[c];154.0731:[C]([C][C][N]C(=[N])[N])[C]N=[C][O];155.0766:[C]([C][C]N=C([C][N])[O])C(=[N])[O];172.1114:[C]([C][C]N=C([C]([C])[N])[O])C(=[N])[O];200.109:[C]([C][C]([C][O])N=C([C]([C])[N])[O])C(=[N])[O];217.1331:[c]1[c][c]c2c([C][C](C(=N[C])[O])[N])[c]nc2[c]1;245.128:[C]([C][C][N])[C](C(=O)[O])N=C([C][C][C]C(=[N])[O])[O];246.1314:[C]([C][C][N])[C](C(=O)[O])N=C([C][C][C]C(=[N])[O])[O];247.1358:[c]1[c][c]c2c([C][C](C(=N[C][C][O])[O])[N])[c]nc2[c]1;284.1383:[C]([C][C][N]C(=[N])[N])[C](C(=O)[O])N=C([C]([C][C])N=[C][O])[O] 488.24956612400007 CNP0332932 C22H32N8O5 70.0656:[C4H6N+H]+H+;91.0541:[C7H4+2H]+H+;98.0602:[C5H7NO]+H+;120.0807:[C8H7N+2H]+H+;121.0839:[C7H8N2]+H+;154.0731:[C6H11N4O-H]+;155.0766:[C6H11N3O2-2H]+;172.1114:[C7H13N3O2]+H+;200.109:[C8H14N3O3]+;217.1331:[C12H13N3O+H]+H+;245.128:[C10H17N3O4+H]+H+;246.1314:[C10H17N3O4+2H]+H+;247.1358:[C13H14N3O2+2H]+H+;284.1383:[C11H19N5O4-H]+ UHFFFAOYSA XZLHHHYSWIYXHD 105.2907152728287 70.0656_55.8;91.0541_11.8;98.0602_19.7;120.0807_161.6;121.0839_13.2;154.0731_158.7;155.0766_11.8;172.1114_12.0;200.109_15.6;217.1331_61.7;245.128_999.0;246.1314_161.6;247.1358_20.9;284.1383_13.5 14 15 442 442_CNP0332932 0.6286692254283308 0.9255764505702436 InChI=1S/C22H32N8O5/c23-19(33)16(11-13-5-2-1-3-6-13)30-21(35)14(7-4-10-26-22(24)25)29-18(32)12-27-20(34)15-8-9-17(31)28-15/h1-3,5-6,14-16H,4,7-12H2,(H2,23,33)(H,27,34)(H,28,31)(H,29,32)(H,30,35)(H4,24,25,26) 348.0;1001.0;1061.0;1161.0;810.0;1266.0;1018.0;653.0;710.0;610.0;610.0;710.0 2 91.0541:[c]1[c][c][c]c([c]1)[C];98.0602:[C][C][C]C(=N[C])[O];120.0807:[c]1[c][c][c]c([c]1)[C][C][N];121.0839:[c]1[c][c][c]c([c]1)[C][C][N];154.0731:[C]([C][C][N]C(=[N])[N])[C]C(=[N])[O];155.0766:[C][C][C](C(=N[C]C(=[N])[O])[O])[N];172.1114:[C]([C][C][N]C(=[N])[N])[C](C(=[N])[O])[N];200.109:[C]([C][C][N]C(=[N])[N])[C](C(=[N])[O])N=[C][O];245.128:[c]1[c][c][c]c([c]1)[C][C](C(=[N])[O])N=C([C][C][C][C])[O];246.1314:[c]1[c][c][c]c([c]1)[C][C](C(=[N])[O])N=C([C][C][C][C])[O];247.1358:[c]1[c][c][c]c([c]1)[C][C](C(=[N])[O])N=C([C][C][C][C])[O];284.1383:[C]([C][C])[C](C(=[N])[O])N=C([C]N=C([C]1[C][C]C(=N1)[O])[O])[O] 488.24956612400007 CNP0154036 C22H32N8O5 91.0541:[C7H7]+;98.0602:[C5H8NO]+;120.0807:[C8H8N+H]+H+;121.0839:[C8H8N+2H]+H+;154.0731:[C6H12N4O-2H]+;155.0766:[C6H9N3O2]+;172.1114:[C6H12N5O+H]+H+;200.109:[C7H13N5O2]+H+;245.128:[C14H18N2O2-H]+;246.1314:[C14H18N2O2]+;247.1358:[C14H18N2O2]+H+;284.1383:[C12H18N4O4+H]+H+ UHFFFAOYSA CMWHGNOBFVLNTC 102.75126360652496 91.0541_11.8;98.0602_19.7;120.0807_161.6;121.0839_13.2;154.0731_158.7;155.0766_11.8;172.1114_12.0;200.109_15.6;245.128_999.0;246.1314_161.6;247.1358_20.9;284.1383_13.5 12 15 442 442_CNP0154036 0.7858775045660071 0.9055259944503228 InChI=1S/C28H32N4O4/c1-17(31-22-15-19(35-3)14-18-9-6-12-30-25(18)22)8-7-13-32-27(34)24(26(29)33)21-16-28(32,2)36-23-11-5-4-10-20(21)23/h4-6,9-12,14-15,17,21,24,31H,7-8,13,16H2,1-3H3,(H2,29,33) 753.0;1768.0;1629.0;1013.0;1113.0;908.0;1629.0;1201.0;448.0;796.0;1001.0;1101.0;753.0 2 70.0656:[C]([C])[C]([C])[N];91.0541:[c]([c])c([C])[c][c][c];98.0602:c([c])([c][c][N])O[C];154.0731:[C]1[C][C]([C])[N]C([C]1C(=[N])[O])=O;155.0766:[C]1[C][C]([C])[N]C([C]1C(=[N])[O])=O;172.1114:[c]1[c][c]nc2c1[c][c][c]c2[N][C][C];189.1395:[C]([C][C])[C]([C])[N]c([c])c1[c][c][c][c]n1;200.109:[c]1[c][c]c2[C][C]C([C])([N][C][C][C])Oc2[c]1;217.1331:[c]1[c][c]nc2c1[c]c([c]c2[N][C]([C])[C])O[C];245.128:[c]1[c][c]c2[C]3[C]C([C])(N([C][C][C])C([C]3)=O)Oc2[c]1;246.1314:[c]1[c][c]c2[C]([C]C([C])([N][C][C])Oc2[c]1)[C]C(=[N])[O];247.1358:[c]1[c][c]c2[C]([C]C([C])([N][C][C])Oc2[c]1)[C]C(=[N])[O];284.1383:[C]([C][C][N][C]=O)[C]([C])[N]c1[c]c([c]c2[c][c][c]nc21)O[C] 488.242355504 CNP0257732 C28H32N4O4 70.0656:[C4H9N-H]+;91.0541:[C7H5+H]+H+;98.0602:[C5H6NO+H]+H+;154.0731:[C7H9N2O2]+H+;155.0766:[C7H9N2O2+H]+H+;172.1114:[C11H9N2+2H]+H+;189.1395:[C12H15N2+H]+H+;200.109:[C13H16NO-2H]+;217.1331:[C13H15N2O+H]+H+;245.128:[C15H17NO2+H]+H+;246.1314:[C14H17N2O2]+H+;247.1358:[C14H17N2O2+H]+H+;284.1383:[C16H19N3O2-H]+ UHFFFAOYSA ZMPCJAIAWMTBSR 100.52539701177768 70.0656_55.8;91.0541_11.8;98.0602_19.7;154.0731_158.7;155.0766_11.8;172.1114_12.0;189.1395_16.2;200.109_15.6;217.1331_61.7;245.128_999.0;246.1314_161.6;247.1358_20.9;284.1383_13.5 13 15 442 442_CNP0257732 0.5325611205460492 0.8989462887651325 InChI=1S/C28H32N4O4/c1-18(33)19-4-8-22(9-5-19)29-28(34)36-17-23-14-21-12-13-32(23)16-25(21)27-15-26(30-31(27)2)20-6-10-24(35-3)11-7-20/h4-11,15,21,23,25H,12-14,16-17H2,1-3H3,(H,29,34) 1917.0;1967.0;1148.0;908.0;1058.0;958.0;1201.0;1672.0;908.0;853.0;753.0;653.0;1191.0 2 70.0656:c([c])([C])n[C];91.0541:[c][c]c([c][c])[C][C];120.0807:[c]1[c]c([c][c]c1[N])[C][C];121.0839:[C]1[C][C]2[C][C]([C])N1[C][C]2;154.0731:[C]1[C][C][C][C]([C]OC([N])=O)[N]1;155.0766:[C]1[C][C][C][C]([C]OC([N])=O)[N]1;172.1114:[C]1[C][C][C][C]([C]OC([N])=O)N1[C];200.109:[C]1[C][C]2[C][C]N1[C][C]2c3[c]c(-[c])nn3[C];217.1331:[C]1[C][C]2[C][C]([C][O])N1[C][C]2c3[c][c]nn3[C];245.128:[C]1[C][C]2[C][C]([C]O[C]=O)N1[C][C]2c3[c][c]nn3[C];246.1314:[C]1[C][C]2[C][C]([C]O[C]=O)N1[C][C]2c3[c][c]nn3[C];247.1358:[C]1[C][C]2[C][C]([C]O[C]=O)N1[C][C]2c3[c][c]nn3[C];284.1383:[c]1[c]c([c][c]c1[N]C(=O)O[C][C]2[C][C]3[C][C]N2[C][C]3)[C][C] 488.24235550399993 CNP0011093 C28H32N4O4 70.0656:[C4H5N+2H]+H+;91.0541:[C7H7]+;120.0807:[C8H8N+H]+H+;121.0839:[C8H13N-2H]+;154.0731:[C7H11N2O2-H]+;155.0766:[C7H11N2O2]+;172.1114:[C8H13N2O2+2H]+H+;200.109:[C12H15N3-H]+;217.1331:[C12H17N3O-2H]+;245.128:[C13H17N3O2-2H]+;246.1314:[C13H17N3O2-H]+;247.1358:[C13H17N3O2]+;284.1383:[C17H21N2O2-H]+ UHFFFAOYSA CHWYPZPPDIWLJO 99.7949624021938 70.0656_55.8;91.0541_11.8;120.0807_161.6;121.0839_13.2;154.0731_158.7;155.0766_11.8;172.1114_12.0;200.109_15.6;217.1331_61.7;245.128_999.0;246.1314_161.6;247.1358_20.9;284.1383_13.5 13 15 442 442_CNP0011093 0.5232277587417189 0.8989462887651325 InChI=1S/C28H32N4O4/c1-18(33)19-8-10-21(11-9-19)29-28(34)36-17-22-14-20-12-13-32(22)16-24(20)26-15-25(30-31(26)2)23-6-4-5-7-27(23)35-3/h4-11,15,20,22,24H,12-14,16-17H2,1-3H3,(H,29,34) 1917.0;1967.0;1148.0;908.0;1058.0;958.0;1201.0;1672.0;908.0;853.0;753.0;653.0;1191.0 2 70.0656:c([c])([C])n[C];91.0541:[c][c]c([c][c])[C][C];120.0807:[c]1[c]c([c][c]c1[N])[C][C];121.0839:[C]1[C][C]2[C][C]([C])N1[C][C]2;154.0731:[C]1[C][C][C][C]([C]OC([N])=O)[N]1;155.0766:[C]1[C][C][C][C]([C]OC([N])=O)[N]1;172.1114:[C]1[C][C][C][C]([C]OC([N])=O)N1[C];200.109:[C]1[C][C]2[C][C]N1[C][C]2c3[c]c(-[c])nn3[C];217.1331:[C]1[C][C]2[C][C]([C][O])N1[C][C]2c3[c][c]nn3[C];245.128:[C]1[C][C]2[C][C]([C]O[C]=O)N1[C][C]2c3[c][c]nn3[C];246.1314:[C]1[C][C]2[C][C]([C]O[C]=O)N1[C][C]2c3[c][c]nn3[C];247.1358:[C]1[C][C]2[C][C]([C]O[C]=O)N1[C][C]2c3[c][c]nn3[C];284.1383:[c]1[c]c([c][c]c1[N]C(=O)O[C][C]2[C][C]3[C][C]N2[C][C]3)[C][C] 488.24235550399993 CNP0011392 C28H32N4O4 70.0656:[C4H5N+2H]+H+;91.0541:[C7H7]+;120.0807:[C8H8N+H]+H+;121.0839:[C8H13N-2H]+;154.0731:[C7H11N2O2-H]+;155.0766:[C7H11N2O2]+;172.1114:[C8H13N2O2+2H]+H+;200.109:[C12H15N3-H]+;217.1331:[C12H17N3O-2H]+;245.128:[C13H17N3O2-2H]+;246.1314:[C13H17N3O2-H]+;247.1358:[C13H17N3O2]+;284.1383:[C17H21N2O2-H]+ UHFFFAOYSA KNSLVGVWGROPSO 99.7949624021938 70.0656_55.8;91.0541_11.8;120.0807_161.6;121.0839_13.2;154.0731_158.7;155.0766_11.8;172.1114_12.0;200.109_15.6;217.1331_61.7;245.128_999.0;246.1314_161.6;247.1358_20.9;284.1383_13.5 13 15 442 442_CNP0011392 0.5229966310720994 0.8878178815784341 InChI=1S/C27H36O8/c1-14-9-19-21-10-15(2)27(35-32,23(31)13-33-16(3)28)26(21,6)12-22(34-17(4)29)24(19)25(5)8-7-18(30)11-20(14)25/h7-8,11,14-15,19,21-22,24,32H,9-10,12-13H2,1-6H3 1439.0;1144.0;1044.0;1244.0;1156.0;1056.0;1056.0;796.0;696.0;696.0;1144.0 2 91.0541:[C]1=[C][C][C]=[C][C]1[C];154.0731:[C]1([C])[C][C][C]([C])C1([C]=O)O[O];155.0766:[C]1([C])[C][C][C]([C])C1([C]=O)O[O];172.1114:[C]1([C])[C][C]C([C])([C])C1([C]=O)O[O];189.1395:[C]1=[C]C([C]=C2[C]([C])[C][C][C]([C])C12[C])=O;200.109:[C]1([C])[C][C]C([C])([C])C1(C([C][O])=O)O[O];217.1331:[C]1=[C]C([C]=C2[C]([C])[C][C][C]([C]([C])[O])C12[C])=O;245.128:[C]1=[C]C([C]=C2[C]([C])[C][C][C]([C]OC([C])=O)C12[C])=O;246.1314:[C]1=[C]C([C]=C2[C]([C])[C][C][C]([C]OC([C])=O)C12[C])=O;247.1358:[C]1=[C]C([C]=C2[C]([C])[C][C][C]([C]OC([C])=O)C12[C])=O;284.1383:[C]1=[C]C([C]=C2[C][C][C]3[C][C]([C])[C][C]([C]3C12[C])OC([C])=O)=O 488.2410181119999 CNP0386365 C27H36O8 91.0541:[C7H6]+H+;154.0731:[C8H11O3-H]+;155.0766:[C8H11O3]+;172.1114:[C9H13O3+2H]+H+;189.1395:[C13H15O+H]+H+;200.109:[C10H15O4]+H+;217.1331:[C14H17O2]+;245.128:[C15H18O3-H]+;246.1314:[C15H18O3]+;247.1358:[C15H18O3]+H+;284.1383:[C18H21O3-H]+ UHFFFAOYSA VZKVPNVMKJHQHX 98.55956158829376 91.0541_11.8;154.0731_158.7;155.0766_11.8;172.1114_12.0;189.1395_16.2;200.109_15.6;217.1331_61.7;245.128_999.0;246.1314_161.6;247.1358_20.9;284.1383_13.5 11 15 442 442_CNP0386365 0.5107353824493895 0.863752538119129 InChI=1S/C28H32N4O4/c1-17(2)14-23(25(33)29-16-18-8-7-9-19(15-18)36-4)32-26(34)28(3)24-21(12-13-31(28)27(32)35)20-10-5-6-11-22(20)30-24/h5-11,15,17,23,30H,12-14,16H2,1-4H3,(H,29,33) 1349.0;765.0;1306.0;2077.0;1015.0;915.0;1158.0;865.0;665.0;970.0;1070.0;710.0;896.0 2 70.0656:[C]([C])[N][C][C];91.0541:[c]1[c][c][c][c]c1[C];98.0602:[C]([C])[N][C]([C])[C]=O;120.0807:[c]([c])c1[c]c([C][C])[c]n1;154.0731:[C]([C])([C])[C][C](C(=[N])[O])[N][C]=O;155.0766:[C]([C])([C])[C][C](C(=[N])[O])[N][C]=O;172.1114:[C]([C])([C])[C][C](C(=N[C])[O])[N][C]=O;200.109:[c]1[c][c][c][c]c1[C]N=C([C][C][C]([C])[C])[O];217.1331:[c]1[c][c]c([c]c1[C]N=[C][C][C][C]([C])[C])O[C];245.128:[c]1[c][c][c][c]c1[C]N=C([C]([C][C]([C])[C])[N][C]=O)[O];246.1314:[c]1[c][c][c][c]c1[C]N=C([C]([C][C]([C])[C])[N][C]=O)[O];247.1358:[c]1[c][c]c([c]c1[C]N=C([C]([C][C]([C])[C])[N])[O])O[C];284.1383:[c]1[c][c]c2c3[C][C]N4C(N([C][C])C(C4([C])c3nc2[c]1)=O)=O 488.242355504 CNP0152492 C28H32N4O4 70.0656:[C4H7N]+H+;91.0541:[C7H5+H]+H+;98.0602:[C5H7NO]+H+;120.0807:[C8H7N+2H]+H+;154.0731:[C7H11N2O2-H]+;155.0766:[C7H11N2O2]+;172.1114:[C8H13N2O2+2H]+H+;200.109:[C13H16NO-2H]+;217.1331:[C14H18NO]+H+;245.128:[C14H16N2O2]+H+;246.1314:[C14H16N2O2+H]+H+;247.1358:[C14H20N2O2-H]+;284.1383:[C16H15N3O2+2H]+H+ UHFFFAOYSA LSXRGXDYQMGUOD 95.88798924216806 70.0656_55.8;91.0541_11.8;98.0602_19.7;120.0807_161.6;154.0731_158.7;155.0766_11.8;172.1114_12.0;200.109_15.6;217.1331_61.7;245.128_999.0;246.1314_161.6;247.1358_20.9;284.1383_13.5 13 15 442 442_CNP0152492 0.5246385888700298 0.863752538119129 InChI=1S/C28H32N4O4/c1-17(2)15-22(25(33)29-16-18-9-5-8-12-23(18)36-4)32-26(34)28(3)24-20(13-14-31(28)27(32)35)19-10-6-7-11-21(19)30-24/h5-12,17,22,30H,13-16H2,1-4H3,(H,29,33) 1349.0;765.0;1306.0;2077.0;1015.0;915.0;1158.0;865.0;665.0;970.0;1070.0;710.0;896.0 2 70.0656:[C]([C])[N][C][C];91.0541:[c]1[c][c]c([C])[c][c]1;98.0602:[C]([C])[N][C]([C])[C]=O;120.0807:[c]([c])c1[c]c([C][C])[c]n1;154.0731:[C]([C])([C])[C][C](C(=[N])[O])[N][C]=O;155.0766:[C]([C])([C])[C][C](C(=[N])[O])[N][C]=O;172.1114:[C]([C])([C])[C][C](C(=N[C])[O])[N][C]=O;200.109:[c]1[c][c]c([C]N=C([C][C][C]([C])[C])[O])[c][c]1;217.1331:[c]1[c][c]c([C]N=[C][C][C][C]([C])[C])c([c]1)O[C];245.128:[c]1[c][c]c([C]N=C([C]([C][C]([C])[C])[N][C]=O)[O])[c][c]1;246.1314:[c]1[c][c]c([C]N=C([C]([C][C]([C])[C])[N][C]=O)[O])[c][c]1;247.1358:[c]1[c][c]c([C]N=C([C]([C][C]([C])[C])[N])[O])c([c]1)O[C];284.1383:[c]1[c][c]c2c3[C][C]N4C(N([C][C])C(C4([C])c3nc2[c]1)=O)=O 488.242355504 CNP0206656 C28H32N4O4 70.0656:[C4H7N]+H+;91.0541:[C7H5+H]+H+;98.0602:[C5H7NO]+H+;120.0807:[C8H7N+2H]+H+;154.0731:[C7H11N2O2-H]+;155.0766:[C7H11N2O2]+;172.1114:[C8H13N2O2+2H]+H+;200.109:[C13H16NO-2H]+;217.1331:[C14H18NO]+H+;245.128:[C14H16N2O2]+H+;246.1314:[C14H16N2O2+H]+H+;247.1358:[C14H20N2O2-H]+;284.1383:[C16H15N3O2+2H]+H+ UHFFFAOYSA VTXSKFRFGRSNNQ 95.88798924216806 70.0656_55.8;91.0541_11.8;98.0602_19.7;120.0807_161.6;154.0731_158.7;155.0766_11.8;172.1114_12.0;200.109_15.6;217.1331_61.7;245.128_999.0;246.1314_161.6;247.1358_20.9;284.1383_13.5 13 15 442 442_CNP0206656 0.5250834020349545 0.863752538119129 InChI=1S/C28H32N4O4/c1-17(2)15-23(25(33)29-16-18-9-11-19(36-4)12-10-18)32-26(34)28(3)24-21(13-14-31(28)27(32)35)20-7-5-6-8-22(20)30-24/h5-12,17,23,30H,13-16H2,1-4H3,(H,29,33) 1349.0;765.0;1306.0;2077.0;1015.0;915.0;1158.0;865.0;665.0;970.0;1070.0;710.0;896.0 2 70.0656:[C]([C])[N][C][C];91.0541:[c]1[c]c([c][c][c]1)[C];98.0602:[C]([C])[N][C]([C])[C]=O;120.0807:[c]([c])c1[c]c([C][C])[c]n1;154.0731:[C]([C])([C])[C][C](C(=[N])[O])[N][C]=O;155.0766:[C]([C])([C])[C][C](C(=[N])[O])[N][C]=O;172.1114:[C]([C])([C])[C][C](C(=N[C])[O])[N][C]=O;200.109:[c]1[c]c([c][c][c]1)[C]N=C([C][C][C]([C])[C])[O];217.1331:[c]1[c]c([c][c]c1O[C])[C]N=[C][C][C][C]([C])[C];245.128:[c]1[c]c([c][c][c]1)[C]N=C([C]([C][C]([C])[C])[N][C]=O)[O];246.1314:[c]1[c]c([c][c][c]1)[C]N=C([C]([C][C]([C])[C])[N][C]=O)[O];247.1358:[c]1[c]c([c][c]c1O[C])[C]N=C([C]([C][C]([C])[C])[N])[O];284.1383:[c]1[c][c]c2c3[C][C]N4C(N([C][C])C(C4([C])c3nc2[c]1)=O)=O 488.242355504 CNP0386926 C28H32N4O4 70.0656:[C4H7N]+H+;91.0541:[C7H5+H]+H+;98.0602:[C5H7NO]+H+;120.0807:[C8H7N+2H]+H+;154.0731:[C7H11N2O2-H]+;155.0766:[C7H11N2O2]+;172.1114:[C8H13N2O2+2H]+H+;200.109:[C13H16NO-2H]+;217.1331:[C14H18NO]+H+;245.128:[C14H16N2O2]+H+;246.1314:[C14H16N2O2+H]+H+;247.1358:[C14H20N2O2-H]+;284.1383:[C16H15N3O2+2H]+H+ UHFFFAOYSA WNIWICNAYLGUEO 95.88798924216806 70.0656_55.8;91.0541_11.8;98.0602_19.7;120.0807_161.6;154.0731_158.7;155.0766_11.8;172.1114_12.0;200.109_15.6;217.1331_61.7;245.128_999.0;246.1314_161.6;247.1358_20.9;284.1383_13.5 13 15 442 442_CNP0386926 0.5256263572091302 0.8614426759596372 InChI=1S/C28H32N4O4/c1-17(2)23(25(33)29-15-13-18-9-11-19(36-4)12-10-18)32-26(34)28(3)24-21(14-16-31(28)27(32)35)20-7-5-6-8-22(20)30-24/h5-12,17,23,30H,13-16H2,1-4H3,(H,29,33) 958.0;808.0;710.0;2077.0;1058.0;958.0;1158.0;865.0;665.0;970.0;1070.0;710.0;1101.0 2 70.0656:[C]([C])([C])[C][N];91.0541:[c]1[c]c([c][c][c]1)[C];98.0602:[C]([C])([C])[C]C(=[N])[O];120.0807:[c]([c])c1[c]c([C][C])[c]n1;154.0731:[C]([C])([C])[C](C(=N[C])[O])[N][C]=O;155.0766:[C]([C])([C])[C](C(=N[C])[O])[N][C]=O;172.1114:[C]([C])N=C([C]([C]([C])[C])[N][C]=O)[O];200.109:[c]1[c]c([c][c][c]1)[C][C]N=C([C][C]([C])[C])[O];217.1331:[c]1[c]c([c][c]c1O[C])[C][C]N=[C][C][C]([C])[C];245.128:[c]1[c]c([c][c][c]1)[C][C]N=C([C]([C]([C])[C])[N][C]=O)[O];246.1314:[c]1[c]c([c][c][c]1)[C][C]N=C([C]([C]([C])[C])[N][C]=O)[O];247.1358:[c]1[c]c([c][c]c1O[C])[C][C]N=C([C]([C]([C])[C])[N])[O];284.1383:[c]1[c][c]c2[c]c(C3([C])C(N([C][C]([C])[C])C([N]3)=O)=O)nc2[c]1 488.242355504 CNP0386965 C28H32N4O4 70.0656:[C4H8N]+;91.0541:[C7H5+H]+H+;98.0602:[C5H9NO-H]+;120.0807:[C8H7N+2H]+H+;154.0731:[C7H11N2O2-H]+;155.0766:[C7H11N2O2]+;172.1114:[C8H13N2O2+2H]+H+;200.109:[C13H16NO-2H]+;217.1331:[C14H18NO]+H+;245.128:[C14H16N2O2]+H+;246.1314:[C14H16N2O2+H]+H+;247.1358:[C14H20N2O2-H]+;284.1383:[C16H16N3O2+H]+H+ UHFFFAOYSA JMLWAZOEJXZZRV 95.63156390258813 70.0656_55.8;91.0541_11.8;98.0602_19.7;120.0807_161.6;154.0731_158.7;155.0766_11.8;172.1114_12.0;200.109_15.6;217.1331_61.7;245.128_999.0;246.1314_161.6;247.1358_20.9;284.1383_13.5 13 15 442 442_CNP0386965 0.5373805017074155 0.8598417794137109 InChI=1S/C26H31F3N4O2/c1-32-21(11-12-23(34)30-15-18-5-3-2-4-6-18)16-31-25(35)24-22(32)13-14-33(24)17-19-7-9-20(10-8-19)26(27,28)29/h2-10,21-22,24H,11-17H2,1H3,(H,30,34)(H,31,35) 958.0;305.0;915.0;1101.0;1201.0;1101.0;1001.0;970.0;1101.0;710.0;1058.0;958.0;958.0;1001.0 2 70.0656:[C]([C])([C])[N][C];91.0541:[c]1[c][c][c]c([c]1)[C];98.0602:[C]([C][C][C])C(=[N])[O];120.0807:[c]1[c]c([c][c][c]1)[C][N][C];121.0839:[c]1[c]c([c][c][c]1)[C][N][C];154.0731:[C]([C][C][C]N=[C][O])C(=N[C])[O];155.0766:[C]([C][C][C]N=[C][O])C(=N[C])[O];172.1114:[c]1[c][c][c]c([c]1)[C]N=[C][C][C][C][C];189.1395:[c]1[c]c([c][c][c]1)[C]N2[C][C][C]([C]2)[N][C];217.1331:[c]1[c][c][c]c([c]1)[C]N=C([C][C][C]([C])[N][C])[O];245.128:[c]1[c][c][c]c([c]1)[C]N=C([C][C][C]([C]N=[C][O])[N])[O];246.1314:[c]1[c][c][c]c([c]1)[C]N=C([C][C][C]([C]N=[C][O])[N])[O];247.1358:[c]1[c][c][c]c([c]1)[C]N=C([C][C][C]([C]N=[C][O])[N])[O];284.1383:[c]1[c]c([c][c]c1C(F)(F)F)[C]N2[C][C][C]([C]2)N([C])[C][C] 488.239910892 CNP0219092 C26H31F3N4O2 70.0656:[C4H8N]+;91.0541:[C7H7]+;98.0602:[C5H8NO]+;120.0807:[C8H8N+H]+H+;121.0839:[C8H8N+2H]+H+;154.0731:[C7H11N2O2-H]+;155.0766:[C7H11N2O2]+;172.1114:[C12H13N]+H+;189.1395:[C12H15N2+H]+H+;217.1331:[C13H18N2O-H]+;245.128:[C13H16N3O2-H]+;246.1314:[C13H16N3O2]+;247.1358:[C13H16N3O2]+H+;284.1383:[C15H18F3N2]+H+ UHFFFAOYSA KGPPPKAAVFHOIJ 95.45384315040616 70.0656_55.8;91.0541_11.8;98.0602_19.7;120.0807_161.6;121.0839_13.2;154.0731_158.7;155.0766_11.8;172.1114_12.0;189.1395_16.2;217.1331_61.7;245.128_999.0;246.1314_161.6;247.1358_20.9;284.1383_13.5 14 15 442 442_CNP0219092 0.5683000545973852 0.8324530821890531 InChI=1S/C26H31F3N4O2/c1-16-30-23(17-5-2-3-6-17)13-24(31-16)22-14-33-10-9-18(22)11-21(33)15-35-25(34)32-20-8-4-7-19(12-20)26(27,28)29/h4,7-8,12-13,17-18,21-22H,2-3,5-6,9-11,14-15H2,1H3,(H,32,34) 2121.0;1573.0;908.0;1058.0;958.0;1101.0;653.0;796.0;1785.0;1044.0;1044.0;1144.0;1337.0 2 70.0656:[C]([C])[C][c][n];120.0807:[C]1[C][C][C]([C]1)c([c])n[c];121.0839:[C]1[C][C]2[C][C]([C])N1[C][C]2;154.0731:[C]1[C][C][C][C]([C]OC(=[N])[O])[N]1;155.0766:[C]1[C][C][C][C]([C]OC(=[N])[O])[N]1;172.1114:[C]1[C][C][C]([C]1)c2[c]c([C][C])n[c]n2;189.1395:[C]1[C][C][C]([C]1)c2[c]c([C][C])nc([C])n2;200.109:[C]1[C][C]2[C][C]N1[C][C]2c3[c][c]nc([C])n3;217.1331:[C]1[C][C]2[C][C]([C][O])N1[C][C]2c([c])nc([C])[n];245.128:[c]1[c][c]c([c][c]1)N=C([O])O[C][C]2[C][C][C][C]N2[C];246.1314:[c]1[c][c]c([c][c]1)N=C([O])O[C][C]2[C][C][C][C]N2[C];247.1358:[c]1[c][c]c([c][c]1)N=C([O])O[C][C]2[C][C][C][C]N2[C];284.1383:[c]1[c][c]c([c]c1[C](F)F)N=C([O])O[C][C]2[C][C][C][C][N]2 488.239910892 CNP0011395 C26H31F3N4O2 70.0656:[C4H5N+2H]+H+;120.0807:[C8H10N]+;121.0839:[C8H13N-2H]+;154.0731:[C7H11N2O2-H]+;155.0766:[C7H11N2O2]+;172.1114:[C11H13N2-H]+;189.1395:[C12H16N2]+H+;200.109:[C12H15N3-H]+;217.1331:[C12H17N3O-2H]+;245.128:[C14H17N2O2]+;246.1314:[C14H17N2O2]+H+;247.1358:[C14H17N2O2+H]+H+;284.1383:[C14H15F2N2O2+2H]+H+ UHFFFAOYSA UOFUHSFRTPKYQE 92.41333445267917 70.0656_55.8;120.0807_161.6;121.0839_13.2;154.0731_158.7;155.0766_11.8;172.1114_12.0;189.1395_16.2;200.109_15.6;217.1331_61.7;245.128_999.0;246.1314_161.6;247.1358_20.9;284.1383_13.5 13 15 442 442_CNP0011395 0.5108425943835143 0.8203372400836767 InChI=1S/C27H36O8/c1-21-13-7-3-2-4-8-14-22(28)19-23(29)15-9-5-10-16-24(35-27(33)20-25(30)31)17-11-6-12-18-26(32)34-21/h2,4-6,8-12,14,16,18,21-24,28-29H,3,7,13,15,17,19-20H2,1H3,(H,30,31) 1056.0;1044.0;1144.0;1256.0;1056.0;1244.0;796.0;1044.0;1044.0;796.0;796.0 2 91.0541:[C][C]=[C][C]=[C][C][C];154.0731:[C](=[C][C]=[C][C]O[C]=O)[C][C][O];155.0766:[C](=[C][C]=[C][C]O[C]=O)[C][C][O];172.1114:[C](=[C][C]=[C][C][O])[C][C]([C][C][O])[O];189.1395:[C][C]=[C][C]=[C][C][C][C]([C][C]=[C][C]=[C])[O];200.109:[C](=[C][C]=[C][C]O[C]=O)[C][C]([C][C][O])[O];217.1331:[C]([C]=[C][C]=[C])[C][C][C]([C])OC([C]=[C][C]=[C])=O;245.128:[C](=[C][C]=[C][C]([C][C]=[C][C]=[C])OC([C])=O)[C][C]([C])[O];246.1314:[C](=[C][C]=[C][C]([C][C]=[C][C]=[C])OC([C])=O)[C][C]([C])[O];247.1358:[C]([C]=[C][C]=[C][C][O])[C][C][C]([C])OC([C]=[C][C]=[C])=O;284.1383:[C](=[C][C]=[C]C(=O)O[C]([C])[C][C])[C][C]OC([C]C(=O)[O])=O 488.2410181119999 CNP0127252 C27H36O8 91.0541:[C7H7]+;154.0731:[C8H9O3]+H+;155.0766:[C8H9O3+H]+H+;172.1114:[C9H13O3+2H]+H+;189.1395:[C13H16O]+H+;200.109:[C10H13O4+2H]+H+;217.1331:[C14H18O2-H]+;245.128:[C15H17O3]+;246.1314:[C15H17O3]+H+;247.1358:[C15H20O3-H]+;284.1383:[C14H18O6+H]+H+ UHFFFAOYSA ZJSLOGHFCRASLO 91.06831526467197 91.0541_11.8;154.0731_158.7;155.0766_11.8;172.1114_12.0;189.1395_16.2;200.109_15.6;217.1331_61.7;245.128_999.0;246.1314_161.6;247.1358_20.9;284.1383_13.5 11 15 442 442_CNP0127252 0.49409340902634 0.8100953212474337 InChI=1S/C27H36O8/c1-25(2)20(19(29)24(32)33-5)27(4)16-6-8-26(3)17(14(16)10-15(21(25)30)22(27)31)11-18(28)35-23(26)13-7-9-34-12-13/h7,9,12,14-17,19-21,23,29-30H,6,8,10-11H2,1-5H3 1256.0;1156.0;1392.0;1392.0;1416.0;796.0;696.0;696.0 2 154.0731:[C]([C]C(=O)O[C])C([C])([C])[C][O];155.0766:[C]([C]C(=O)O[C])C([C])([C])[C][O];172.1114:[C]([C](C(=O)O[C])[O])([C]([C])[C])[C][C];200.109:[C]([C](C(=O)O[C])[O])([C]([C])[C])[C]([C])[C]=O;217.1331:[C]1[C][C][C][C]([C][C]=O)C1([C])[C]c2[c][c]o[c]2;245.128:[C]1[C][C][C]([C])[C]2[C]C(=O)O[C](c3[c][c]o[c]3)C12[C];246.1314:[C]1[C][C][C]([C])[C]2[C]C(=O)O[C](c3[c][c]o[c]3)C12[C];247.1358:[C]1[C][C][C]([C])[C]2[C]C(=O)O[C](c3[c][c]o[c]3)C12[C] 488.2410181119999 CNP0316305 C27H36O8 154.0731:[C8H12O3-2H]+;155.0766:[C8H12O3-H]+;172.1114:[C9H15O3]+H+;200.109:[C10H15O4]+H+;217.1331:[C14H16O2]+H+;245.128:[C15H18O3-H]+;246.1314:[C15H18O3]+;247.1358:[C15H18O3]+H+ UHFFFAOYSA FCPCHIJLKNEVQH 89.93132641676958 154.0731_158.7;155.0766_11.8;172.1114_12.0;200.109_15.6;217.1331_61.7;245.128_999.0;246.1314_161.6;247.1358_20.9 8 15 442 442_CNP0316305 0.4941001948945986 0.7802027423806397 InChI=1S/C22H39N3O7S/c1-13(26)17(20(29)30)25-18(27)15-8-6-14(7-9-15)12-23-19(28)16(10-11-33-5)24-21(31)32-22(2,3)4/h13-17,26H,6-12H2,1-5H3,(H,23,28)(H,24,31)(H,25,27)(H,29,30)/p-1 1309.0;853.0;665.0;1085.0;577.0;1509.0;808.0;908.0;348.0 2 70.0656:[C]([C])([C])[C][N];91.0541:[C]([C][C])S[C];98.0602:C([C])([C])([C])O[C]=[N];189.1395:[C][C][C]([C][O])N=C([O])OC([C])([C])[C];200.109:[C][C][C](C(=[N])[O])N=C([O])OC([C])([C])[C];217.1331:[C][C][C]([C])[C]N=C([C]([C][C]S[C])[N])[O];245.128:[C]([C][C]([C]=N[C])N=C([O])OC([C])([C])[C])S[C];246.1314:[C]([C][C]([C]=N[C])N=C([O])OC([C])([C])[C])S[C];284.1383:[C]1[C][C]([C][C][C]1C(=N[C]([C]([C])[O])C(=O)[O])[O-])[C]N=[C][O] 488.24359513591 CNP0066512 C22H38N3O7S- 70.0656:[C4H7N]+H+;91.0541:[C4H8S+2H]+H+;98.0602:[C5H8NO]+;189.1395:[C9H16NO3+2H]+H+;200.109:[C9H16N2O3]+;217.1331:[C10H18N2OS+2H]+H+;245.128:[C11H19N2O2S+H]+H+;246.1314:[C11H19N2O2S+2H]+H+;284.1383:[C13H20N2O5]+ UHFFFAOYSA RZCZBMXJNMINTF 86.61285364325806 70.0656_55.8;91.0541_11.8;98.0602_19.7;189.1395_16.2;200.109_15.6;217.1331_61.7;245.128_999.0;246.1314_161.6;284.1383_13.5 9 15 442 442_CNP0066512 0.5167376996165587 0.7527906696120868 InChI=1S/C27H36O8/c1-8-14(3)12-19(29)34-24-21-16(5)25(31)35-22(15(4)17-10-11-18(28)27(17,24)7)23(21)33-20(30)13-26(6,32)9-2/h10-12,15,17,21-24,32H,5,8-9,13H2,1-4,6-7H3 1056.0;1156.0;1768.0;720.0;820.0;796.0 2 154.0731:[C]([C])[C]1[C]([C]C(=[C])C(=O)O1)[O];155.0766:[C]([C])[C]1[C]([C]C(=[C])C(=O)O1)[O];200.109:[C]([C])C([C])([C]C(=O)O[C][C]([C][C])[O])[O];245.128:[C]1=[C][C]2[C]([C])[C]3[C][C](C(=[C])C(=O)O3)[C]C2([C])C1=O;246.1314:[C]1=[C][C]2[C]([C])[C]3[C][C](C(=[C])C(=O)O3)[C]C2([C])C1=O;247.1358:[C]([C])C([C])=[C]C(=O)O[C]C1([C])[C]([C]=[C]C1=O)[C][C] 488.241018112 CNP0085277 C27H36O8 154.0731:[C8H9O3]+H+;155.0766:[C8H9O3+H]+H+;200.109:[C10H17O4-H]+;245.128:[C15H16O3]+H+;246.1314:[C15H16O3+H]+H+;247.1358:[C15H20O3-H]+ UHFFFAOYSA KCTDVWOWCJTSDH 83.56974995008663 154.0731_158.7;155.0766_11.8;200.109_15.6;245.128_999.0;246.1314_161.6;247.1358_20.9 6 15 442 442_CNP0085277 0.47463064115685194 0.7527709071928913 InChI=1S/C24H40O8S/c1-2-3-11-15-21(32-33(29,30)31)16-13-10-8-6-4-5-7-9-12-14-19-17-20(25)18-22(26)23(19)24(27)28/h17-18,21,25-26H,2-16H2,1H3,(H,27,28)(H,29,30,31) 1291.0;1572.0;896.0;896.0;796.0;696.0 2 154.0731:c1([C])[c]c([c]c(c1[C][O])[O])[O];155.0766:[C]([C])[C][C][c]c([c][O])C(=O)[O];217.1331:[C]([C][C][C])[C][C][C][C]c1[c]c([c]c([c]1)[O])[O];245.128:[C]([C])[C][C][C][C]([C][C][C][C][C][C])O[S](=O)=O;246.1314:[C]([C])[C][C][C][C]([C][C][C][C][C][C])O[S](=O)=O;247.1358:[C]([C])[C][C][C][C]([C][C][C][C][C][C])O[S](=O)=O 488.2443892399999 CNP0071455 C24H40O8S 154.0731:[C8H7O3+2H]+H+;155.0766:[C8H10O3]+H+;217.1331:[C14H19O2-2H]+;245.128:[C12H23O3S-2H]+;246.1314:[C12H23O3S-H]+;247.1358:[C12H23O3S]+ UHFFFAOYSA KFMWPCQMXUAMMV 83.56755605941125 154.0731_158.7;155.0766_11.8;217.1331_61.7;245.128_999.0;246.1314_161.6;247.1358_20.9 6 15 442 442_CNP0071455 0.488862581176856 0.723857603226855 InChI=1S/C28H32N4O4/c1-16(2)23(27(34)29-13-8-14-36-3)31-26(33)22-15-20-17-9-6-7-12-21(17)30-24(20)25-18-10-4-5-11-19(18)28(35)32(22)25/h4-7,9-12,16,22-23,25,30H,8,13-15H2,1-3H3,(H,29,34)(H,31,33) 961.0;1596.0;708.0;896.0;796.0;796.0;696.0;1144.0;1244.0;1101.0;958.0 2 70.0656:[C]([C])([C])[C][N];91.0541:[c]1[c][c][c]c([c]1)[C];98.0602:[C]([C][C]O[C])N=[C];154.0731:[C]([C])([C])[C](C(=N[C])[O])N=[C][O];155.0766:[C]([C])([C])[C](C(=N[C])[O])N=[C][O];172.1114:[C]([C])N=C([C]([C]([C])[C])N=[C][O])[O];200.109:[C]([C][C]O[C])N=C([C]([C][C])N=[C][O])[O];245.128:[c]1[c][c]c2c([c]1)C(N([C]C(=N[C][C]([C])[C])[O])[C]2)=O;246.1314:[c]1[c][c]c2c([c]1)C(N([C]C(=N[C][C]([C])[C])[O])[C]2)=O;247.1358:[c]1[c][c]c([c][c]1)[C]2c3c([C][C][N]2)c4[c][c][c][c]c4n3;284.1383:[c]1[c][c]c2c([C][C]C(=N[C]([C]([C])[C])C(=[N])[O])[O])[c]nc2[c]1 488.242355504 CNP0145671 C28H32N4O4 70.0656:[C4H8N]+;91.0541:[C7H4+2H]+H+;98.0602:[C5H8NO]+;154.0731:[C7H12N2O2-2H]+;155.0766:[C7H12N2O2-H]+;172.1114:[C8H14N2O2+H]+H+;200.109:[C9H16N2O3]+;245.128:[C14H15N2O2+H]+H+;246.1314:[C14H15N2O2+2H]+H+;247.1358:[C17H13N2+H]+H+;284.1383:[C16H18N3O2]+ UHFFFAOYSA PXLJTLOHNSVETI 80.35779578977665 70.0656_55.8;91.0541_11.8;98.0602_19.7;154.0731_158.7;155.0766_11.8;172.1114_12.0;200.109_15.6;245.128_999.0;246.1314_161.6;247.1358_20.9;284.1383_13.5 11 15 442 442_CNP0145671 0.49181689997384076 0.7208207057661816 InChI=1S/C27H36O8/c1-13-6-7-19(30)26(4)16(13)9-20-27(5)18(10-22(32)34-20)25(3,11-17(23(26)27)33-14(2)29)24-15(12-28)8-21(31)35-24/h6,15-18,20,23-24,28H,7-12H2,1-5H3 1392.0;796.0;1256.0;1404.0;1244.0;1044.0;1044.0;1144.0;1404.0 2 154.0731:C([C])(=O)O[C][C][C]([C])C([C])=O;155.0766:[C]1([C]C(=O)O[C]1[C]([C])[C])[C][O];172.1114:[C]1([C]C(=O)O[C]1[C]([C])[C][C])[C][O];189.1395:C([C])(=[C])[C]1[C][C][C]([C])[C]C1([C])C([C])=O;200.109:C([C])(=O)O[C][C][C]([C])[C]1[C][C]C(=O)O1;245.128:[C]1[C]=[C][C]2[C][C]3C([C])([C][C]C(=O)O3)[C]C2([C])C1=O;246.1314:[C]1[C]=[C][C]2[C][C]3C([C])([C][C]C(=O)O3)[C]C2([C])C1=O;247.1358:[C]1[C]=[C][C]2[C][C]3C([C])([C][C]C(=O)O3)[C]C2([C])C1=O;284.1383:C([C])(=O)O[C][C]C([C])([C][C][C]=O)[C]1[C]([C]C(=O)O1)[C][O] 488.241018112 CNP0129175 C27H36O8 154.0731:[C8H10O3]+;155.0766:[C8H12O3-H]+;172.1114:[C9H13O3+2H]+H+;189.1395:[C13H17O]+;200.109:[C10H13O4+2H]+H+;245.128:[C15H17O3]+;246.1314:[C15H17O3]+H+;247.1358:[C15H17O3+H]+H+;284.1383:[C14H19O6]+H+ UHFFFAOYSA HQYZWIPVNUKUDQ 80.02065988778239 154.0731_158.7;155.0766_11.8;172.1114_12.0;189.1395_16.2;200.109_15.6;245.128_999.0;246.1314_161.6;247.1358_20.9;284.1383_13.5 9 15 442 442_CNP0129175 0.46613669609091074 0.6698269002541598 InChI=1S/C27H36O8/c1-23(2)18(13-20(29)33-6)24(3,10-8-19(23)28)17-7-11-25(4,22(31)16-9-12-34-15-16)27(32)14-21(30)35-26(17,27)5/h8-10,12,15,17-18,22,31-32H,7,11,13-14H2,1-6H3 1144.0;796.0;1244.0;1244.0;1044.0;1156.0;1492.0;1392.0;1392.0 2 154.0731:[C][C][C]C1([C])[C]([C]C(=O)O1)[O];155.0766:[C]([C]C(=O)O[C])C([C])([C])[C]=O;172.1114:[C]([C])[C]([C])C1([C]C(=O)O[C]1[C])[O];189.1395:[C]1=[C]C(C([C])([C])[C]([C])C1([C])[C][C][C])=O;200.109:[C]([C])C([C])([C][O])C1([C]C(=O)O[C]1[C])[O];217.1331:[C]1=[C]C(C([C])([C])[C]([C][C]=O)C1([C])[C][C][C])=O;245.128:[C](=[C][C]=O)[C]([C])[C][C][C][C]([C])[C](c1[c][c]o[c]1)[O];246.1314:[C](=[C][C]=O)[C]([C])[C][C][C][C]([C])[C](c1[c][c]o[c]1)[O];247.1358:[C](=[C][C]=O)[C]([C])[C][C][C][C]([C])[C](c1[c][c]o[c]1)[O] 488.2410181119999 CNP0182171 C27H36O8 154.0731:[C8H11O3-H]+;155.0766:[C8H12O3-H]+;172.1114:[C9H13O3+2H]+H+;189.1395:[C13H19O-2H]+;200.109:[C10H15O4]+H+;217.1331:[C14H18O2-H]+;245.128:[C15H18O3-H]+;246.1314:[C15H18O3]+;247.1358:[C15H18O3]+H+ UHFFFAOYSA AXPQVXURTHIQGM 74.35967105294603 154.0731_158.7;155.0766_11.8;172.1114_12.0;189.1395_16.2;200.109_15.6;217.1331_61.7;245.128_999.0;246.1314_161.6;247.1358_20.9 9 15 442 442_CNP0182171 0.4603239570289375 0.6656420706213322 InChI=1S/C27H36O8/c1-31-11-5-7-22-25(20-15-34-21-9-8-17(32-2)13-18(21)26(20)29)27(30)19-14-23(33-3)16(6-4-10-28)12-24(19)35-22/h8-9,12-14,20,22,25-30H,4-7,10-11,15H2,1-3H3 808.0;1672.0;1404.0;2132.0;1068.0;1068.0;1156.0 2 154.0731:[c]1[c]c([c]c(c1[O])[C][O])O[C];155.0766:[c]([c]c1[c]O[C][C][C]1[O])O[C];172.1114:[C]([C][C]O[C])[C][C]([C][C][O])[C][O];200.109:[C]([C][C][O])[c]c([c]c([c][O])[C][O])O[C];245.128:[C]([C][C])[C][C][C]1[C]Oc2[c][c]c([c]c2[C]1[O])O[C];246.1314:[C]([C][C])[C][C][C]1[C]Oc2[c][c]c([c]c2[C]1[O])O[C];247.1358:[C]([C][C])c1[c]c([c][c]c1O[C])O[C][C][C][C]O[C] 488.2410181119999 CNP0417672 C27H36O8 154.0731:[C8H8O3+H]+H+;155.0766:[C8H9O3+H]+H+;172.1114:[C9H16O3]+;200.109:[C10H13O4+2H]+H+;245.128:[C15H17O3]+;246.1314:[C15H17O3]+H+;247.1358:[C15H20O3-H]+ UHFFFAOYSA DDVUMQRREVTSTA 73.89509945274364 154.0731_158.7;155.0766_11.8;172.1114_12.0;200.109_15.6;245.128_999.0;246.1314_161.6;247.1358_20.9 7 15 442 442_CNP0417672 0.4626856555699827 0.66260762513798 InChI=1S/C25H36N4O4S/c1-28-23(14-22(27-28)17-6-4-5-7-17)21-16-29-11-10-18(21)12-19(29)15-26-34(30,31)25-13-20(32-2)8-9-24(25)33-3/h8-9,13-14,17-19,21,26H,4-7,10-12,15-16H2,1-3H3 1917.0;1370.0;853.0;1349.0;1244.0;796.0;1393.0;1493.0;720.0 2 70.0656:[C]([C])[C][c][n];120.0807:[C]1[C][C][C]([C]1)c([c][c])[n];121.0839:[C]1[C][C]2[C][C]([C])N1[C][C]2;189.1395:[C]([C])[C]([C][C])c1[c]c([C]([C])[C])n([C])n1;200.109:[C]1[C][C]2[C][C]N1[C][C]2c3[c]c([C])nn3[C];217.1331:[C]1[C][C]2[C][C]([C][N])N1[C][C]2c3[c][c]nn3[C];245.128:[C]1[C][C]2[C][C]([C][N][S](=O)=O)N1[C][C]2[c]n[C];246.1314:[C]1[C][C]2[C][C]([C][N][S](=O)=O)N1[C][C]2[c]n[C];284.1383:[C]1[C][C]2[C][C]([C][N][S](=O)=O)N1[C][C]2c3[c][c]nn3[C] 488.2457266319999 CNP0011327 C25H36N4O4S 70.0656:[C4H5N+2H]+H+;120.0807:[C8H10N]+;121.0839:[C8H13N-2H]+;189.1395:[C12H17N2]+;200.109:[C12H16N3-2H]+;217.1331:[C12H18N4-H]+;245.128:[C10H17N3O2S+H]+H+;246.1314:[C10H17N3O2S+2H]+H+;284.1383:[C12H18N4O2S+H]+H+ UHFFFAOYSA BETYIBNCSUCBCM 73.55823575275704 70.0656_55.8;120.0807_161.6;121.0839_13.2;189.1395_16.2;200.109_15.6;217.1331_61.7;245.128_999.0;246.1314_161.6;284.1383_13.5 9 15 442 442_CNP0011327 0.4543748879538114 0.6515804926601694 InChI=1S/C27H36O8/c1-24(2)17(10-19(28)33-5)26(4)16-6-8-25(3)18(27(16,32)12-15(21(24)30)22(26)31)11-20(29)35-23(25)14-7-9-34-13-14/h7,9,13,15-18,21,23,30,32H,6,8,10-12H2,1-5H3 1392.0;1392.0;1392.0;1392.0;1056.0;1156.0;1256.0 2 154.0731:[C]([C]C(=O)O[C])C([C])([C])[C]=O;155.0766:[C]([C]C(=O)O[C])C([C])([C])[C]=O;172.1114:[C]([C]C(=O)O[C])C([C])([C])[C]([C])[O];200.109:[C]([C]C(=O)O[C])C([C])([C])[C]([C][C]=O)[O];245.128:[C]1[C][C][C]([C])[C]2[C]C(=O)O[C](c3[c][c]o[c]3)C12[C];246.1314:[C]1[C][C][C]([C])[C]2[C]C(=O)O[C](c3[c][c]o[c]3)C12[C];247.1358:[C]1[C][C][C]([C])[C]2[C]C(=O)O[C](c3[c][c]o[c]3)C12[C] 488.241018112 CNP0259339 C27H36O8 154.0731:[C8H10O3]+;155.0766:[C8H10O3]+H+;172.1114:[C9H15O3]+H+;200.109:[C10H15O4]+H+;245.128:[C15H16O3]+H+;246.1314:[C15H16O3+H]+H+;247.1358:[C15H16O3+2H]+H+ UHFFFAOYSA LXOJRHHVPBQALM 72.33407777493304 154.0731_158.7;155.0766_11.8;172.1114_12.0;200.109_15.6;245.128_999.0;246.1314_161.6;247.1358_20.9 7 15 442 442_CNP0259339 0.4524972882021891 0.6493964869859802 InChI=1S/C27H36O8/c1-14-16-7-9-25(4)22(15-8-10-33-23(15)31)34-21(30)13-27(14,25)35-19-12-18(28)24(2,3)17(26(16,19)5)11-20(29)32-6/h8,16-17,19,22-23,31H,1,7,9-13H2,2-6H3 1144.0;796.0;796.0;1404.0;1168.0;1144.0;1044.0 2 154.0731:[C]([C]C(=O)O[C])[C]([C])C([C])=O;155.0766:[C]([C]C(=O)O[C])C([C])([C])[C]=O;172.1114:[C]([C]C(=O)O[C])C([C])([C])C([C])=O;200.109:[C]([C]C(=O)O[C])C([C])([C])C([C][C][O])=O;245.128:[C]1[C][C]C(=[C])[C]2[C]C(=O)O[C](C3=[C][C]O[C]3)C12[C];246.1314:[C]1[C][C]2C(=[C])C3([C]C(=O)O[C]C13[C])O[C]([C])[C]2[C];247.1358:[C]1[C][C]2C(=[C])C3([C]C(=O)O[C]C13[C])O[C]([C])[C]2[C] 488.2410181119999 CNP0127061 C27H36O8 154.0731:[C8H11O3-H]+;155.0766:[C8H12O3-H]+;172.1114:[C9H14O3+H]+H+;200.109:[C10H15O4]+H+;245.128:[C15H15O3+H]+H+;246.1314:[C15H19O3-H]+;247.1358:[C15H19O3]+ UHFFFAOYSA XMAZMYGVVZXATK 72.0916241746837 154.0731_158.7;155.0766_11.8;172.1114_12.0;200.109_15.6;245.128_999.0;246.1314_161.6;247.1358_20.9 7 15 442 442_CNP0127061 0.4484227423568572 0.6412235310890991 InChI=1S/C27H36O8/c1-12(2)9-17(28)19-23(32)16(21(30)14(5)24(19)35-8)11-27(7)25(33)15(6)22(31)20(26(27)34)18(29)10-13(3)4/h12-13,30,32-34H,9-11H2,1-8H3 696.0;696.0;1056.0;1156.0;1256.0 2 154.0731:[C]([C])([C])[C]C(C([C]=O)=[C][O])=O;155.0766:[C]([C])([C])[C]C(C([C]=O)=[C][O])=O;245.128:[C]([C])([C])[C]C(c1c(c([C][C][C])c(c([C])[c]1)[O])[O])=O;246.1314:[C]([C])([C])[C]C(c1c(c([C][C][C])c(c([C])[c]1)[O])[O])=O;247.1358:[C]([C])([C])[C]C(c1c(c([C][C][C])c(c([C])[c]1)[O])[O])=O 488.2410181119999 CNP0109125 C27H36O8 154.0731:[C8H10O3]+;155.0766:[C8H10O3]+H+;245.128:[C15H16O3]+H+;246.1314:[C15H16O3+H]+H+;247.1358:[C15H16O3+2H]+H+ UHFFFAOYSA HYRIQTUFZKVVIE 71.18431765744512 154.0731_158.7;155.0766_11.8;245.128_999.0;246.1314_161.6;247.1358_20.9 5 15 442 442_CNP0109125 0.45946023107517675 0.6411768367824553 InChI=1S/C27H36O8/c1-8-24(30)35-23-10-9-14(2)11-21-19(16(4)26(31)34-21)13-20-15(3)12-22(32-17(5)28)25(27(20,23)7)33-18(6)29/h11-12,20-23,25H,8-10,13H2,1-7H3 1504.0;1392.0;1656.0;1256.0;1156.0;1056.0;1244.0 2 91.0541:[C]([C])=[C][C][C]=[C][C];200.109:[C]([C])C(=O)O[C]([C])[C]([C])[C]OC([C])=O;217.1331:C([C])([C])=[C][C]([C][C][C]C([C])=[C])OC([C][C])=O;245.128:[C]1[C]C([C])=[C][C]2C([C][C][C]([C])[C]1[O])=C([C])C(=O)O2;246.1314:[C]1[C]C([C])=[C][C]2C([C][C][C]([C])[C]1[O])=C([C])C(=O)O2;247.1358:[C]1[C]C([C])=[C][C]2C([C][C][C]([C])[C]1[O])=C([C])C(=O)O2;284.1383:C1([C])=[C][C]([C](C([C])([C]1)[C]O[C]=O)OC([C])=O)OC([C])=O 488.241018112 CNP0180501 C27H36O8 91.0541:[C7H8-H]+;200.109:[C10H15O4]+H+;217.1331:[C14H17O2]+;245.128:[C15H19O3-2H]+;246.1314:[C15H19O3-H]+;247.1358:[C15H19O3]+;284.1383:[C14H17O6+2H]+H+ UHFFFAOYSA BHWDNTPSMMOPFL 71.17913397001668 91.0541_11.8;200.109_15.6;217.1331_61.7;245.128_999.0;246.1314_161.6;247.1358_20.9;284.1383_13.5 7 15 442 442_CNP0180501 0.446095625228306 0.6374262679547797 InChI=1S/C27H36O8/c1-23(2)17(11-20(29)32-6)25(4)16-7-9-24(3)22(15-8-10-33-14-15)34-21(30)13-27(24,26(16,5)31)35-19(25)12-18(23)28/h8,10,14,16-17,19,22,31H,7,9,11-13H2,1-6H3 1144.0;796.0;796.0;1404.0;1168.0;1268.0;1451.0 2 154.0731:[C]([C]C(=O)O[C])[C]([C])C([C])=O;155.0766:[C]([C]C(=O)O[C])C([C])([C])[C]=O;172.1114:[C]([C]C(=O)O[C])C([C])([C])C([C])=O;200.109:[C]([C]C(=O)O[C])C([C])([C])C([C][C][O])=O;245.128:[C]1[C][C][C]([C])[C]2[C]C(=O)O[C](c3[c][c]o[c]3)C12[C];246.1314:[C]1[C][C][C]([C])[C]2[C]C(=O)O[C](c3[c][c]o[c]3)C12[C];247.1358:[C]1[C][C]C([C])([C]2[C][C]O[C](c3[c][c]o[c]3)C12[C])[O] 488.241018112 CNP0103194 C27H36O8 154.0731:[C8H11O3-H]+;155.0766:[C8H12O3-H]+;172.1114:[C9H14O3+H]+H+;200.109:[C10H15O4]+H+;245.128:[C15H15O3+H]+H+;246.1314:[C15H15O3+2H]+H+;247.1358:[C15H18O3]+H+ UHFFFAOYSA AJGPLSFXCODLPT 70.76277107957205 154.0731_158.7;155.0766_11.8;172.1114_12.0;200.109_15.6;245.128_999.0;246.1314_161.6;247.1358_20.9 7 15 442 442_CNP0103194 0.44904403913661234 0.6336916344595327 InChI=1S/C27H36O8/c1-23(2,30)17-10-21(29)35-26(5)22-16(33-18(25(17,22)4)11-20(28)31-6)12-24(3)15(14-7-8-32-13-14)9-19-27(24,26)34-19/h7-8,13,15-19,22,30H,9-12H2,1-6H3 1756.0;1492.0;1492.0;1492.0;1404.0;1680.0;1680.0;1780.0;1156.0 2 154.0731:[C]1([C]C(=O)O[C])[C]([C])[C][C]O1;155.0766:[C]([C])O[C]([C]C(=O)O[C])[C][C];172.1114:[C]([C]C(=O)O[C]([C])[C])C([C])([C])[O];200.109:[C]([C]C(=O)O[C]([C])[C]1[C]O1)C([C])([C])[O];217.1331:[c]1[c]c([c]o1)[C]2[C][C]3C(C2([C])[C])([C]([C])[C])O3;245.128:c([c])([c]o[c])[C]1[C][C]2C3(C1([C])[C][C][C]C3([C])[O])O2;246.1314:c([c])([c]o[c])[C]1[C][C]2C3(C1([C])[C][C][C]C3([C])[O])O2;247.1358:c([c])([c]o[c])[C]1[C][C]2C3(C1([C])[C][C][C]C3([C])[O])O2;284.1383:[c]1[c]c([c]o1)[C]2[C][C]3C4(C2([C])[C][C]5[C]([C]([C])[C]O5)[C]4[C])O3 488.2410181119999 CNP0426140 C27H36O8 154.0731:[C8H11O3-H]+;155.0766:[C8H12O3-H]+;172.1114:[C9H14O3+H]+H+;200.109:[C10H14O4+H]+H+;217.1331:[C14H16O2]+H+;245.128:[C15H17O3]+;246.1314:[C15H17O3]+H+;247.1358:[C15H17O3+H]+H+;284.1383:[C18H21O3-H]+ UHFFFAOYSA UFZHJXOBYWWVDW 70.34817722240611 154.0731_158.7;155.0766_11.8;172.1114_12.0;200.109_15.6;217.1331_61.7;245.128_999.0;246.1314_161.6;247.1358_20.9;284.1383_13.5 9 15 442 442_CNP0426140 0.4495862047871235 0.6180314014698114 InChI=1S/C27H36O8/c1-14-7-8-22-25(4,5)24(34-16(3)31)21(33-15(2)30)11-26(22,6)27(14)10-18-20(32)9-17(12-28)19(13-29)23(18)35-27/h9,13-14,21-22,24,28,32H,7-8,10-12H2,1-6H3 1256.0;1256.0;1539.0;696.0;1920.0;1920.0;1920.0;1920.0;1056.0 2 154.0731:c1([c]c(c([C])c([c]1)[O])[O])[C][O];155.0766:C([C])(=O)O[C]([C]([C])[O])[C]([C])[C];172.1114:[C]([C])O[C][C]([C]([C])[C])OC([C])=O;200.109:C([C])(=O)O[C]([C])[C]([C]([C])[C])OC([C])=O;217.1331:[C]1[C][C]([C])C2([C][c]c([c][C]=O)O2)C([C])([C])[C]1;245.128:[C]1[C][C]([C])C2([C]c(c([c])[O])c([c][C]=O)O2)[C]([C])[C]1;246.1314:[C]1[C][C]([C])C2([C]c(c([c])[O])c([c][C]=O)O2)[C]([C])[C]1;247.1358:[C]1[C][C]([C])C2([C][c]c(c([C]=O)[c][C][O])O2)[C]([C])[C]1;284.1383:[C]1[C][C]([C])C2([C]c3c([c]c([C])c([C]=O)c3O2)[O])C([C])([C])[C]1 488.2410181119999 CNP0430286 C27H36O8 154.0731:[C8H7O3+2H]+H+;155.0766:[C8H13O3-2H]+;172.1114:[C9H14O3+H]+H+;200.109:[C10H16O4]+;217.1331:[C14H17O2]+;245.128:[C15H17O3]+;246.1314:[C15H17O3]+H+;247.1358:[C15H18O3]+H+;284.1383:[C18H20O3]+ UHFFFAOYSA JGIPDQRYFPEIGH 68.60968363057466 154.0731_158.7;155.0766_11.8;172.1114_12.0;200.109_15.6;217.1331_61.7;245.128_999.0;246.1314_161.6;247.1358_20.9;284.1383_13.5 9 15 442 442_CNP0430286 0.44724510614727714 0.6029790288804344 InChI=1S/C27H36O8/c1-9-34-22(33)27(8)21(32)25(6)13(2)12-14-24(5)11-10-15(28)23(3,4)17(24)16(29)19(30)26(14,7)18(25)20(31)35-27/h14,17-19,30H,2,9-12H2,1,3-8H3 1392.0;1392.0;1156.0;1504.0;1404.0;1404.0 2 154.0731:[C]([C][C]=O)[C]([C])[C]C([C][O])=O;155.0766:C([C])(C([C])([C])[C]C([C][O])=O)=O;217.1331:[C]1[C]C(C([C])([C])[C]2C([C][C]([C])[C]C12[C])=O)=O;245.128:C1(=[C])[C][C]2[C]([C])[C]C([C](C2([C])[C]([C]=O)[C]1[C])[O])=O;246.1314:C1(=[C])[C][C]2[C]([C])[C]C([C](C2([C])[C]([C]=O)[C]1[C])[O])=O;247.1358:C1(=[C])[C][C]2[C]([C])[C]C([C](C2([C])[C]([C]=O)[C]1[C])[O])=O 488.241018112 CNP0228262 C27H36O8 154.0731:[C8H10O3]+;155.0766:[C8H11O3]+;217.1331:[C14H18O2-H]+;245.128:[C15H18O3-H]+;246.1314:[C15H18O3]+;247.1358:[C15H18O3]+H+ UHFFFAOYSA OTOPJMIRVXJOPK 66.93867060633251 154.0731_158.7;155.0766_11.8;217.1331_61.7;245.128_999.0;246.1314_161.6;247.1358_20.9 6 15 442 442_CNP0228262 0.4346372875973879 0.5914464955012538 InChI=1S/C27H36O8/c1-12-23(34-13(2)28)21-14-9-18-26(5)8-7-19(30)25(3,4)17(26)11-20(31)27(18,6)35-16(14)10-15(29)22(21)24(32)33-12/h10,12,17-20,23,29-31H,7-9,11H2,1-6H3 1784.0;1932.0;1404.0;1392.0;1492.0;1592.0;1592.0 2 154.0731:[C]1([C])[C][c]c(c([c])[O])C(=O)O1;155.0766:[C]([C])([C]([c][c][C])OC([C])=O)[O];172.1114:[C]([C][C]([C]([C])[O])[O])C([C])([C])[C][O];245.128:c12[C][C]3[C]([C])[C][C][C](C3([C])Oc2[c]c([c][c]1)[O])[O];246.1314:c12[C][C]3[C]([C])[C][C][C](C3([C])Oc2[c]c([c][c]1)[O])[O];247.1358:c12[C][C]3[C]([C])[C][C][C](C3([C])Oc2[c]c([c][c]1)[O])[O];284.1383:c12[C][C]3[C]([C])[C]([C][C](C3([C])Oc2[c]c([c][c]1)[O])[O])[C]([C])[C] 488.241018112 CNP0081726 C27H36O8 154.0731:[C8H7O3+2H]+H+;155.0766:[C8H10O3]+H+;172.1114:[C9H16O3]+;245.128:[C15H16O3]+H+;246.1314:[C15H16O3+H]+H+;247.1358:[C15H16O3+2H]+H+;284.1383:[C18H22O3-2H]+ UHFFFAOYSA GNZDUESCQVZNII 65.65840642441088 154.0731_158.7;155.0766_11.8;172.1114_12.0;245.128_999.0;246.1314_161.6;247.1358_20.9;284.1383_13.5 7 15 442 442_CNP0081726 0.44131260523935256 0.5889113918943689 InChI=1S/C27H36O8/c1-2-3-15-4-8-18(9-5-15)34-25-27(33)21-14-17(29)7-10-19(21)20-11-6-16(12-13-28)22(30)23(35-25)26(20,32)24(27)31/h2,4-5,7-10,16-17,19-25,28-33H,1,3,6,11-14H2 708.0;1756.0;1656.0;1668.0;1404.0;1668.0;1668.0;1768.0;1056.0 2 91.0541:[c]1[c]c([C])[c][c][c]1;154.0731:[C]1=[C][C]([C][C]([C]1)[C]([C][O])[O])[O];155.0766:[C]1=[C][C]([C][C]([C]1)[C]([C][O])[O])[O];172.1114:[C]1[C][C]([C][C][O])[C]([C][C]([C]1)[O])[O];200.109:[C]1[C][C]([C][C][O])[C]([C]([C]([C]1[C])[O])[O])[O];245.128:[C](=[C])[C]c1[c][c]c([c][c]1)O[C][C]([C][C][C]([C])[O])[O];246.1314:[C](=[C])[C]c1[c][c]c([c][c]1)O[C][C]([C][C][C]([C])[O])[O];247.1358:[C](=[C])[C]c1[c][c]c([c][c]1)O[C][C]([C][C][C]([C])[O])[O];284.1383:[C]1=[C][C]([C][C]2[C]1[C]([C])C3([C]([C][O])O[C]C2([C]3[O])[O])[O])[O] 488.2410181119999 CNP0101667 C27H36O8 91.0541:[C7H6]+H+;154.0731:[C8H11O3-H]+;155.0766:[C8H11O3]+;172.1114:[C9H15O3]+H+;200.109:[C10H16O4]+;245.128:[C15H17O3]+;246.1314:[C15H17O3]+H+;247.1358:[C15H17O3+H]+H+;284.1383:[C14H19O6]+H+ UHFFFAOYSA KHMDVRVBDWSZEC 65.37697629638592 91.0541_11.8;154.0731_158.7;155.0766_11.8;172.1114_12.0;200.109_15.6;245.128_999.0;246.1314_161.6;247.1358_20.9;284.1383_13.5 9 15 442 442_CNP0101667 0.44038766581184896 0.5561189760928681 InChI=1S/C27H36O8/c1-15(2)27(31)14-23(34-18(5)29)26(6)22(33-17(4)28)13-16(3)12-21(24(26)27)35-25(30)19-8-10-20(32-7)11-9-19/h8-11,13,15,21-24,31H,12,14H2,1-7H3 1144.0;1044.0;1656.0;1492.0;1656.0;1656.0;1756.0 2 154.0731:C([C])(=O)O[C]1[C][C]([C][C]1[C])[O];155.0766:C([C])(=O)O[C]1[C][C]([C][C]1[C])[O];172.1114:[C]([C])([C])C([C][C]OC([C])=O)([C])[O];200.109:C([C])(=O)O[C]C([C])([C]([C])OC([C])=O)[C];245.128:[c]1[c]c([c][c]c1O[C])C(=O)O[C]([C][C][C])[C][C][C];246.1314:[c]1[c]c([c][c]c1O[C])C(=O)O[C]([C][C][C])[C][C][C];247.1358:[c]1[c]c([c][c]c1O[C])C(=O)O[C]([C][C][C])[C][C][C] 488.241018112 CNP0212476 C27H36O8 154.0731:[C8H11O3-H]+;155.0766:[C8H11O3]+;172.1114:[C9H15O3]+H+;200.109:[C10H14O4+H]+H+;245.128:[C15H17O3]+;246.1314:[C15H17O3]+H+;247.1358:[C15H17O3+H]+H+ UHFFFAOYSA WAKHBUXWLXNILQ 61.73658315734389 154.0731_158.7;155.0766_11.8;172.1114_12.0;200.109_15.6;245.128_999.0;246.1314_161.6;247.1358_20.9 7 15 442 442_CNP0212476 0.4294826045798161 0.5490759278615056 InChI=1S/C27H36O8/c1-14(2)23-13-17-22(6,18(32-23)16-8-7-11-31-16)9-10-24(28)26(17)20(33-23)25(29)19(34-24)21(4,5)12-15(3)27(25,30)35-26/h7-8,11-12,14,17-20,28-30H,9-10,13H2,1-6H3 1504.0;1504.0;1504.0;1404.0;1404.0;1504.0 2 155.0766:C([C])(=[C][C]([C])[C])C([C][O])([O])[O];200.109:C1([C])=[C]C([C])([C])[C]([C]([C]1[O])[O])O[C][O];245.128:[c]1[c][c]oc1[C]2[C]([C])[C]3[C]C([C]([C])[C])(O2)O[C][C]3;246.1314:[c]1[c][c]oc1[C]2[C]([C])[C]3[C]C([C]([C])[C])(O2)O[C][C]3;247.1358:[c]1[c][c]oc1[C]2[C]([C])[C]3[C]C([C]([C])[C])(O2)O[C][C]3;284.1383:C1([C])=[C]C([C])([C])[C]2C3([C](C([C])(C([C])([O])O2)OC13[O])[O])[O] 488.241018112 CNP0142533 C27H36O8 155.0766:[C8H12O3-H]+;200.109:[C10H14O4+H]+H+;245.128:[C15H18O3-H]+;246.1314:[C15H18O3]+;247.1358:[C15H18O3]+H+;284.1383:[C14H18O6+H]+H+ UHFFFAOYSA RQPCTKKIUSBBLR 60.954711378985294 155.0766_11.8;200.109_15.6;245.128_999.0;246.1314_161.6;247.1358_20.9;284.1383_13.5 6 15 442 442_CNP0142533 0.4256164340870388 0.5490759278615056 InChI=1S/C27H36O8/c1-14(2)23-12-17-22(6,18(32-23)16-7-10-31-13-16)8-9-24(28)26(17)20(33-23)25(29)19(34-24)21(4,5)11-15(3)27(25,30)35-26/h7,10-11,13-14,17-20,28-30H,8-9,12H2,1-6H3 1504.0;1504.0;1504.0;1404.0;1404.0;1504.0 2 155.0766:C([C])(=[C][C]([C])[C])C([C][O])([O])[O];200.109:C1([C])=[C]C([C])([C])[C]([C]([C]1[O])[O])O[C][O];245.128:[c]1[c]c([c]o1)[C]2[C]([C])[C]3[C]C([C]([C])[C])(O2)O[C][C]3;246.1314:[c]1[c]c([c]o1)[C]2[C]([C])[C]3[C]C([C]([C])[C])(O2)O[C][C]3;247.1358:[c]1[c]c([c]o1)[C]2[C]([C])[C]3[C]C([C]([C])[C])(O2)O[C][C]3;284.1383:C1([C])=[C]C([C])([C])[C]2C3([C](C([C])(C([C])([O])O2)OC13[O])[O])[O] 488.241018112 CNP0191038 C27H36O8 155.0766:[C8H12O3-H]+;200.109:[C10H14O4+H]+H+;245.128:[C15H18O3-H]+;246.1314:[C15H18O3]+;247.1358:[C15H18O3]+H+;284.1383:[C14H18O6+H]+H+ UHFFFAOYSA BKRVMMXWAKTRME 60.954711378985294 155.0766_11.8;200.109_15.6;245.128_999.0;246.1314_161.6;247.1358_20.9;284.1383_13.5 6 15 442 442_CNP0191038 0.42413151860833936 0.5481062423430284 InChI=1S/C28H32N4O4/c1-16(2)36-14-8-13-29-26(33)17(3)30-27(34)23-15-21-18-9-6-7-12-22(18)31-24(21)25-19-10-4-5-11-20(19)28(35)32(23)25/h4-7,9-12,16-17,23,25,31H,8,13-15H2,1-3H3,(H,29,33)(H,30,34) 1596.0;753.0;908.0;808.0;961.0;696.0;1466.0;1101.0;958.0 2 91.0541:[c]1[c][c][c]c([c]1)[C];98.0602:[C]([C])N=C([C][C])[O];154.0731:[C]([C][C])N=C([C]([C])N=[C][O])[O];155.0766:[C]([C][C])N=C([C]([C])N=[C][O])[O];172.1114:[C]([C][C]O[C][C])N=C([C]([C])[N])[O];200.109:[C]([C][C]O[C][C])N=C([C]([C])N=[C][O])[O];245.128:[c]1[c][c]c2c([C][C]C(=N[C]([C])[C][O])[O])[c]nc2[c]1;247.1358:[c]1[c][c]c([c][c]1)[C]2c3c([C][C][N]2)c4[c][c][c][c]c4n3;284.1383:[c]1[c][c]c2c3[C][C](C(=N[C]([C])C(=[N])[O])[O])[N][C]c3nc2[c]1 488.242355504 CNP0339344 C28H32N4O4 91.0541:[C7H4+2H]+H+;98.0602:[C5H9NO-H]+;154.0731:[C7H12N2O2-2H]+;155.0766:[C7H12N2O2-H]+;172.1114:[C8H15N2O2]+H+;200.109:[C9H16N2O3]+;245.128:[C14H14N2O2+2H]+H+;247.1358:[C17H13N2+H]+H+;284.1383:[C15H15N4O2]+H+ UHFFFAOYSA CJPOILWVIULFMZ 60.8470634237428 91.0541_11.8;98.0602_19.7;154.0731_158.7;155.0766_11.8;172.1114_12.0;200.109_15.6;245.128_999.0;247.1358_20.9;284.1383_13.5 9 15 442 442_CNP0339344 0.4410855174425059 0.5448805960067569 InChI=1S/C27H36O8/c1-12(2)9-18(28)20-24(32)16(22(30)14(5)26(20)34-7)11-17-23(31)15(6)27(35-8)21(25(17)33)19(29)10-13(3)4/h12-13,30-33H,9-11H2,1-8H3 796.0;896.0;1584.0;1584.0;1684.0 2 154.0731:c1([C])c([c]c([c]c1O[C])[O])[O];155.0766:c1([C])c([c]c([c]c1O[C])[O])[O];245.128:[C]([C])([C])[C]C(c1c(c([C][c])[c]c([C])c1O[C])[O])=O;246.1314:[C]([C])([C])[C]C(c1c(c([C][c])[c]c([C])c1O[C])[O])=O;247.1358:[C]([C])([C])[C]C(c1c(c([C][c])[c]c([C])c1O[C])[O])=O 488.241018112 CNP0284859 C27H36O8 154.0731:[C8H8O3+H]+H+;155.0766:[C8H8O3+2H]+H+;245.128:[C15H17O3]+;246.1314:[C15H17O3]+H+;247.1358:[C15H17O3+H]+H+ UHFFFAOYSA RYAJSQZCMQSFHI 60.4889738928397 154.0731_158.7;155.0766_11.8;245.128_999.0;246.1314_161.6;247.1358_20.9 5 15 442 442_CNP0284859 0.4316509825073763 0.5440079549560626 InChI=1S/C27H36O8/c1-13(2)16-6-7-25(4)8-9-26(5)21(20(16)25)17(30)10-15(11-28)19-23(26)35-24-27(19,32)22(31)18(12-33-24)34-14(3)29/h10-11,13,17-19,21,23-24,30,32H,6-9,12H2,1-5H3 1244.0;1408.0;1668.0;1868.0;1768.0;1668.0;1492.0 2 91.0541:[C]1[C][C]=[C]C1([C])[C];189.1395:[C]1[C][C]=C2[C]([C]([C])[O])[C]([C])[C][C]C12[C];217.1331:[C]1[C][C]([C])[C][C]2[C]([C]=C([C]=O)[C][C]C12[C])[O];245.128:[C]1[C]C([C])([C])[C][C]2[C]([C]=C([C]=O)[C][C](C12[C])[O])[O];246.1314:[C]1[C]C([C])([C])[C][C]2[C]([C]=C([C]=O)[C][C](C12[C])[O])[O];247.1358:[C]1[C]C([C])([C])[C][C]2[C]([C]=C([C]=O)[C][C](C12[C])[O])[O];284.1383:[C]([C])C([C])([C])[C]1[C]C2(C([C]([C]O[C]2O1)OC([C])=O)=O)[O] 488.2410181119999 CNP0136792 C27H36O8 91.0541:[C7H9-2H]+;189.1395:[C13H18O-H]+;217.1331:[C14H17O2]+;245.128:[C15H19O3-2H]+;246.1314:[C15H19O3-H]+;247.1358:[C15H19O3]+;284.1383:[C14H18O6+H]+H+ UHFFFAOYSA XEYRAYPCKBTMBS 60.39209916079729 91.0541_11.8;189.1395_16.2;217.1331_61.7;245.128_999.0;246.1314_161.6;247.1358_20.9;284.1383_13.5 7 15 442 442_CNP0136792 0.4189491264570285 0.5429957106271479 InChI=1S/C27H36O8/c1-13(2)27(29)35-26-20-16(11-18(30-5)24(26)33-8)10-14(3)15(4)22(28)17-12-19(31-6)23(32-7)25(34-9)21(17)20/h11-15,22,28H,10H2,1-9H3 1256.0;1684.0;2120.0;1324.0;2648.0;1256.0;1156.0;1684.0 2 154.0731:[c]1[c]c(c(c([c]1)[O])O[C])O[C];155.0766:[C]([C])([C])C(=O)O[c]c([c])O[C];172.1114:[C]([C])[C]([c][c]c([c]O[C])O[C])[O];200.109:[C]([C])([C])C(=O)O[c]c(c([c])O[C])O[C];245.128:[C]1([C])[C]c([c]c([c]O[C])O[C])[c]-[c][c][C]([C]1[C])[O];246.1314:[C]([C])([C])[C]([C])[C]c1[c]c(c(c([c]1)O[C])O[C])O[C];247.1358:[C]([C])([C])[C]([C])[C]c1[c]c(c(c([c]1)O[C])O[C])O[C];284.1383:[C]1([C])[C]c([c])[c]-c2c([c]c(c(c2O[C])O[C])O[C])[C][C]1[C] 488.241018112 CNP0301579 C27H36O8 154.0731:[C8H7O3+2H]+H+;155.0766:[C8H9O3+H]+H+;172.1114:[C9H13O3+2H]+H+;200.109:[C10H14O4+H]+H+;245.128:[C15H19O3-2H]+;246.1314:[C15H20O3-2H]+;247.1358:[C15H20O3-H]+;284.1383:[C18H21O3-H]+ UHFFFAOYSA XNJIOXMWQCHXAW 60.27972661306183 154.0731_158.7;155.0766_11.8;172.1114_12.0;200.109_15.6;245.128_999.0;246.1314_161.6;247.1358_20.9;284.1383_13.5 8 15 442 442_CNP0301579 0.43054746008072226 0.5178564042259706 InChI=1S/C28H32N4O4/c33-25-14-15-26(34)32(25)23-12-8-20(9-13-23)28(36)30-22-10-6-19(7-11-22)27(35)29-18-21-4-3-17-31-16-2-1-5-24(21)31/h6-13,21,24H,1-5,14-18H2,(H,29,35)(H,30,36) 1001.0;1044.0;2167.0;1058.0;1977.0;2077.0;1201.0 2 70.0656:[C]([C])[N][C][C];98.0602:[C]([C])[C][C][N][C]=O;189.1395:[C]1[C][C][C]2[C]([C][C][C]N2[C]1)[C][N][C][c];217.1331:[C]1[C][C][N][C][C]1[C][N]C(c2[c][c][c][c][c]2)=O;245.128:[C]([C][C])[C][C][N]C(c1[c][c]c([c][c]1)N=C([c])[O])=O;246.1314:[C]([C][C])[C][C][N]C(c1[c][c]c([c][c]1)N=C([c])[O])=O;284.1383:[C]1[C][C][N][C]([C][C])[C]1[C][N]C(c2[c][c]c([c][c]2)N=[C][O])=O 488.24235550399993 CNP0147683 C28H32N4O4 70.0656:[C4H8N]+;98.0602:[C5H8NO]+;189.1395:[C12H19N2-2H]+;217.1331:[C13H15N2O+H]+H+;245.128:[C14H15N2O2+H]+H+;246.1314:[C14H15N2O2+2H]+H+;284.1383:[C16H20N3O2-2H]+ UHFFFAOYSA GVXSREFKHRCEHX 57.488930134476895 70.0656_55.8;98.0602_19.7;189.1395_16.2;217.1331_61.7;245.128_999.0;246.1314_161.6;284.1383_13.5 7 15 442 442_CNP0147683 0.4224843580043823 0.5092841040568267 InChI=1S/C28H32N4O4/c1-2-36-24-10-6-4-8-20(24)27-26-21(19-7-3-5-9-22(19)29-26)17-23-28(34)31(18-25(33)32(23)27)12-11-30-13-15-35-16-14-30/h3-10,23,27,29H,2,11-18H2,1H3 970.0;1113.0;1158.0;958.0;753.0;710.0;753.0;2035.0;1113.0;853.0 2 70.0656:[C][C][N][C][C];91.0541:[c]1[c][c]c([c][c]1)[C];98.0602:[C][C][N][C][C]O[C];154.0731:[C]([C])N1[C]C([N][C]([C])C1=O)=O;155.0766:[C]([C]N1[C][C]O[C][C]1)[N][C]=O;172.1114:[C]([C]N1[C][C]O[C][C]1)[N][C][C]=O;200.109:[C]([C]N1[C][C]O[C][C]1)N([C][C]=O)[C]=O;245.128:[C]([C])Oc1[c][c][c][c]c1[C]2c([c][C][C]([C]=O)[N]2)[n];247.1358:[c]1[c][c]c2c3[C][C][N][C](c4[c][c][c][c][c]4)c3nc2[c]1;284.1383:[c]1[c][c]c2c3[C][C]4C(N([C][C])[C]C(N4[C]c3nc2[c]1)=O)=O 488.242355504 CNP0381129 C28H32N4O4 70.0656:[C4H8N]+;91.0541:[C7H5+H]+H+;98.0602:[C5H10NO-2H]+;154.0731:[C7H9N2O2]+H+;155.0766:[C7H12N2O2-H]+;172.1114:[C8H14N2O2+H]+H+;200.109:[C9H14N2O3+H]+H+;245.128:[C14H14N2O2+2H]+H+;247.1358:[C17H13N2+H]+H+;284.1383:[C16H15N3O2+2H]+H+ UHFFFAOYSA XOIUCEFFEGASPD 56.53729110579235 70.0656_55.8;91.0541_11.8;98.0602_19.7;154.0731_158.7;155.0766_11.8;172.1114_12.0;200.109_15.6;245.128_999.0;247.1358_20.9;284.1383_13.5 10 15 442 442_CNP0381129 0.42071233242126826 0.5042588451646837 InChI=1S/C28H32N4O4/c1-3-4-16-36-17-8-14-29-25(33)19-9-7-10-20(18-19)32-26(34)28(2)24-22(13-15-31(28)27(32)35)21-11-5-6-12-23(21)30-24/h5-7,9-12,18,30H,3-4,8,13-17H2,1-2H3,(H,29,33) 1349.0;2141.0;1161.0;2077.0;2120.0;1713.0;1201.0;1627.0;665.0;2649.0;710.0 2 70.0656:[C]([C])[N][C][C];91.0541:[c][c][c][c][c][C][C];98.0602:[C]([C][C]O[C][C])[N];120.0807:[c]([c])c1[c]c([C][C])[c]n1;154.0731:[C]([C])N1C(N([c])C([C]1[C])=O)=O;155.0766:[c]([c])c1c([C])c([C][C])nc1[c][c];172.1114:[c]1[c][c]c2c3[C][C][N][C]c3nc2[c]1;200.109:[c]([c])c1c([C][C])c([C]([C])[C]=O)nc1[c][c];217.1331:[C]([C])[C][C]O[C][C][C]N=[C]c1[c][c][c][c][c]1;245.128:[c][c][c]c([c])N1C(C2([C])c([c][C][C]N2C1=O)[n])=O;247.1358:[C]([C])[C][C]O[C][C][C]N=C(c1[c][c][c]c([c]1)[N])[O] 488.242355504 CNP0382037 C28H32N4O4 70.0656:[C4H7N]+H+;91.0541:[C7H7]+;98.0602:[C5H10NO-2H]+;120.0807:[C8H7N+2H]+H+;154.0731:[C7H7N2O2+2H]+H+;155.0766:[C11H10N-H]+;172.1114:[C11H9N2+2H]+H+;200.109:[C13H12NO+H]+H+;217.1331:[C14H18NO]+H+;245.128:[C13H12N3O2+2H]+H+;247.1358:[C14H20N2O2-H]+ UHFFFAOYSA DVOFYGNRCKOPMG 55.9794207096738 70.0656_55.8;91.0541_11.8;98.0602_19.7;120.0807_161.6;154.0731_158.7;155.0766_11.8;172.1114_12.0;200.109_15.6;217.1331_61.7;245.128_999.0;247.1358_20.9 11 15 442 442_CNP0382037 0.4169552472737845 0.4993897409449488 InChI=1S/C28H32N4O4/c1-28-26-25(21-5-3-4-6-23(21)29-26)22(19-7-9-20(35-2)10-8-19)17-32(28)24(33)18-31(27(28)34)12-11-30-13-15-36-16-14-30/h3-10,22,29H,11-18H2,1-2H3 970.0;1256.0;1158.0;958.0;753.0;710.0;753.0;2035.0;1877.0;896.0 2 70.0656:[C][C][N][C][C];91.0541:[c]1[c]c([c][c][c]1)[C];98.0602:[C][C][N][C][C]O[C];154.0731:[C]([C])N1[C]C([N][C]([C])C1=O)=O;155.0766:[C]([C]N1[C][C]O[C][C]1)[N][C]=O;172.1114:[C]([C]N1[C][C]O[C][C]1)[N][C][C]=O;200.109:[C]([C]N1[C][C]O[C][C]1)N([C][C]=O)[C]=O;245.128:[c]1[c]c([c][c]c1O[C])[C]2[C][N]C([C])(c([c]2)[n])[C]=O;247.1358:[c]1[c][c]c2c([c]1)nc3c2[C]([C][N][C]3[C])c([c][c])[c][c];284.1383:[c]1[c][c]c2c([c]1)nc3c2[C][C]N4C([C]N([C])C(C34[C])=O)=O 488.242355504 CNP0103992 C28H32N4O4 70.0656:[C4H8N]+;91.0541:[C7H4+2H]+H+;98.0602:[C5H10NO-2H]+;154.0731:[C7H9N2O2]+H+;155.0766:[C7H12N2O2-H]+;172.1114:[C8H14N2O2+H]+H+;200.109:[C9H14N2O3+H]+H+;245.128:[C14H14N2O2+2H]+H+;247.1358:[C17H15N2]+;284.1383:[C16H15N3O2+2H]+H+ UHFFFAOYSA OIDDFIHGBMTRCJ 55.4388855535542 70.0656_55.8;91.0541_11.8;98.0602_19.7;154.0731_158.7;155.0766_11.8;172.1114_12.0;200.109_15.6;245.128_999.0;247.1358_20.9;284.1383_13.5 10 15 442 442_CNP0103992 0.4170831647406038 0.4868533012282283 InChI=1S/C28H32N4O4/c1-3-4-17-36-18-7-15-29-25(33)19-10-12-20(13-11-19)32-26(34)28(2)24-22(14-16-31(28)27(32)35)21-8-5-6-9-23(21)30-24/h5-6,8-13,30H,3-4,7,14-18H2,1-2H3,(H,29,33) 1349.0;2141.0;1306.0;2077.0;2120.0;1713.0;1201.0;1627.0;1148.0;2649.0;710.0 2 70.0656:[C]([C])[N][C][C];91.0541:[c][c][c][c][c][C][C];98.0602:[C]([C])[N][C]([C])[C]=O;120.0807:[c]([c])c1[c]c([C][C])[c]n1;154.0731:[C]([C])N1C(N([c])C([C]1[C])=O)=O;155.0766:[c]([c])c1c([C])c([C][C])nc1[c][c];172.1114:[c]1[c][c]c2c3[C][C][N][C]c3nc2[c]1;200.109:[c]([c])c1c([C][C])c([C]([C])[C]=O)nc1[c][c];217.1331:[C]([C])[C][C]O[C][C][C][N][C]c1[c][c][c][c][c]1;245.128:[c]([c])c([c][c])N1C(C2([C])c([c][C][C]N2C1=O)[n])=O;247.1358:[C]([C])[C][C]O[C][C][C][N]C(c1[c][c]c([c][c]1)[N])=O 488.242355504 CNP0264700 C28H32N4O4 70.0656:[C4H7N]+H+;91.0541:[C7H7]+;98.0602:[C5H7NO]+H+;120.0807:[C8H7N+2H]+H+;154.0731:[C7H7N2O2+2H]+H+;155.0766:[C11H10N-H]+;172.1114:[C11H9N2+2H]+H+;200.109:[C13H12NO+H]+H+;217.1331:[C14H20NO-H]+;245.128:[C13H12N3O2+2H]+H+;247.1358:[C14H20N2O2-H]+ UHFFFAOYSA SCKBRQUUVRZTIL 54.04717445154156 70.0656_55.8;91.0541_11.8;98.0602_19.7;120.0807_161.6;154.0731_158.7;155.0766_11.8;172.1114_12.0;200.109_15.6;217.1331_61.7;245.128_999.0;247.1358_20.9 11 15 442 442_CNP0264700 0.41038471281640204 0.3560609812176763 InChI=1S/C27H36O8/c1-9-14(3)23(29)32-19-13-26(7,34-17(6)28)18-12-11-16(5)20(18)22-21(19)27(8,25(31)33-22)35-24(30)15(4)10-2/h9-11,18-22H,12-13H2,1-8H3 708.0;708.0;1256.0;1244.0;1268.0;1604.0;1256.0;1492.0 2 154.0731:[C]([C])=C([C])C(=O)O[C]([C])[C]=O;155.0766:[C]([C])=C([C])C(=O)O[C]([C])[C]=O;172.1114:[C]([C])=C([C])C(=O)O[C][C][C]([C])[O];200.109:C([C])(=[C])C(=O)O[C][C][C]([C])OC([C])=O;217.1331:[C]1[C]=C([C])[C]2[C]1C([C])([C][C][C][C]2)OC([C])=O;246.1314:[C]([C])=C([C])C(=O)O[C]([C])[C][C]([C]1C([C])=[C][C][C]1)[O];247.1358:[C]([C])=C([C])C(=O)O[C][C]C([C])([C]1[C][C]=C([C])[C]1)[O];284.1383:[C]([C])=C([C])C(=O)O[C]([C][C]([C])OC([C])=O)[C][C]O[C]=O 488.241018112 CNP0192772 C27H36O8 154.0731:[C8H10O3]+;155.0766:[C8H10O3]+H+;172.1114:[C9H13O3+2H]+H+;200.109:[C10H13O4+2H]+H+;217.1331:[C14H19O2-2H]+;246.1314:[C15H20O3-2H]+;247.1358:[C15H21O3-2H]+;284.1383:[C14H18O6+H]+H+ UHFFFAOYSA MQLRFXKOLJMLHW 39.52749199545331 154.0731_158.7;155.0766_11.8;172.1114_12.0;200.109_15.6;217.1331_61.7;246.1314_161.6;247.1358_20.9;284.1383_13.5 8 15 442 442_CNP0192772 0.37067296642520786 0.3322850072739414 InChI=1S/C27H36O8/c1-23(2)18(13-20(29)33-6)24(3,10-8-19(23)28)17-7-11-25(4)22(16-9-12-34-15-16)35-21(30)14-27(25,32)26(17,5)31/h8-10,12,15,17-18,22,31-32H,7,11,13-14H2,1-6H3 1144.0;796.0;1244.0;1044.0;1156.0;1256.0;1156.0 2 154.0731:[C]([C])C1([C])[C]OC([C][C]1[O])=O;155.0766:[C]([C]C(=O)O[C])C([C])([C])[C]=O;189.1395:[C]1=[C]C(C([C])([C])[C]([C])C1([C])[C][C][C])=O;200.109:[C]([C])C1([C])[C]OC([C]C1([C]([C])[O])[O])=O;217.1331:[C]1=[C]C(C([C])([C])[C]([C][C]=O)C1([C])[C][C][C])=O;246.1314:[C]1=[C]C(C([C])([C])[C]([C][C]=O)C1([C])[C]([C])[C]([C])[O])=O;247.1358:[C]1=[C]C(C([C])([C])[C]([C][C]=O)C1([C])[C]([C])[C]([C])[O])=O 488.2410181119999 CNP0171137 C27H36O8 154.0731:[C8H11O3-H]+;155.0766:[C8H12O3-H]+;189.1395:[C13H19O-2H]+;200.109:[C10H15O4]+H+;217.1331:[C14H18O2-H]+;246.1314:[C15H20O3-2H]+;247.1358:[C15H20O3-H]+ UHFFFAOYSA LPQDGMKHPLSVAB 36.88804350398678 154.0731_158.7;155.0766_11.8;189.1395_16.2;200.109_15.6;217.1331_61.7;246.1314_161.6;247.1358_20.9 7 15 442 442_CNP0171137 0.3691916786268496 0.3105875156802841 InChI=1S/C21H36N4O9/c1-9(2)6-13(16(29)21(7-26)8-34-21)23-19(32)14(11(4)27)25-20(33)15(12(5)28)24-18(31)10(3)17(22)30/h9-15,26-28H,6-8H2,1-5H3,(H2,22,30)(H,23,32)(H,24,31)(H,25,33) 808.0;708.0;305.0;765.0;1161.0;696.0 2 154.0731:[C]([C])(C(=[N])[O])C(=N[C][C][C])[O];155.0766:[C]([C])(C(=[N])[O])C(=N[C][C][C])[O];172.1114:[C]([C])([C])[C][C]C(C1([C][O])[C]O1)=O;200.109:[C]([C])(C(=[N])[O])C(=N[C]([C][C])C(=[N])[O])[O];246.1314:[C]([C])([C](C(=N[C]([C])C(C1([C][O])[C]O1)=O)[O])[N])[O];284.1383:[C]([C])([C])[C][C](C([C]1[C]O1)=O)N=C([C]([C]([C])[O])N=[C][O])[O] 488.2482287319999 CNP0178829 C21H36N4O9 154.0731:[C7H11N2O2-H]+;155.0766:[C7H11N2O2]+;172.1114:[C9H15O3]+H+;200.109:[C8H12N3O3+H]+H+;246.1314:[C10H15N2O5+2H]+H+;284.1383:[C13H19N2O5]+H+ UHFFFAOYSA SCVCWUHUBWSKHS 34.47933412404665 154.0731_158.7;155.0766_11.8;172.1114_12.0;200.109_15.6;246.1314_161.6;284.1383_13.5 6 15 442 442_CNP0178829 0.39007873713710023 0.2986176680732975 InChI=1S/C27H36O8/c1-15(28)33-14-23(32)27(35-17(3)30)11-9-21-20-7-6-18-12-19(31)8-10-25(18,4)24(20)22(34-16(2)29)13-26(21,27)5/h12,20-22,24H,6-11,13-14H2,1-5H3 1539.0;1056.0;1256.0;1539.0;1492.0;796.0;1056.0 2 91.0541:[C]1[C][C][C]=[C][C]1[C];189.1395:[C]1[C]C2=[C]C([C][C]C2([C])[C]([C]1)[C][C])=O;200.109:[C]1[C][C][C]([C])C1(C([C][O])=O)OC([C])=O;217.1331:[C]1[C]C2=[C]C([C][C]C2([C])[C]([C]1)[C]O[C][C])=O;246.1314:[C]1[C]C([C]=C([C])C1([C])[C]([C]([C])[C])[C]OC([C])=O)=O;247.1358:[C]1[C]C2=[C]C([C][C]C2([C])[C]([C]1)[C]([C])OC([C])=O)=O;284.1383:[C]1[C][C]C([C])([C][C]OC([C])=O)C1(C([C][O])=O)OC([C])=O 488.241018112 CNP0386410 C27H36O8 91.0541:[C7H8-H]+;189.1395:[C13H17O]+;200.109:[C10H13O4+2H]+H+;217.1331:[C14H18O2-H]+;246.1314:[C15H19O3-H]+;247.1358:[C15H20O3-H]+;284.1383:[C14H19O6]+H+ UHFFFAOYSA RDTYFNDRVBLKAX 33.15052226194961 91.0541_11.8;189.1395_16.2;200.109_15.6;217.1331_61.7;246.1314_161.6;247.1358_20.9;284.1383_13.5 7 15 442 442_CNP0386410 0.35419086109211045 0.2795015887926762 InChI=1S/C27H36O8/c1-15(14-33-16(2)28)20-13-19-9-10-21-26(5,6)11-8-12-27(21,25(31)32-7)22(19)24(35-18(4)30)23(20)34-17(3)29/h13,15,21H,8-12,14H2,1-7H3 1584.0;1584.0;1584.0;1684.0;1672.0;1784.0;1684.0 2 154.0731:[C]([C])([C][O])c([c])[c]OC([C])=O;155.0766:[C]([C])([C][O])c([c])[c]OC([C])=O;189.1395:[C]1[C][c][c]C2([C][C][C]C([C])([C])[C]12)[C]=O;200.109:[C]1[C]c([c])[c]C2([C][C][C]C([C])([C])[C]12)[C]=O;217.1331:[C]1[C]c([c])[c]C2([C][C][C][C]([C])[C]12)C(=O)O[C];246.1314:[C]1[C][c]c([c][O])C2([C][C][C]C([C])([C])[C]12)C(=O)O[C];247.1358:[C]1[C][c]c([c][O])C2([C][C][C]C([C])([C])[C]12)C(=O)O[C] 488.241018112 CNP0151981 C27H36O8 154.0731:[C8H10O3]+;155.0766:[C8H10O3]+H+;189.1395:[C13H16O]+H+;200.109:[C14H17O-H]+;217.1331:[C14H18O2-H]+;246.1314:[C15H20O3-2H]+;247.1358:[C15H20O3-H]+ UHFFFAOYSA ZRBHPNFSZQKZEK 31.028383890693284 154.0731_158.7;155.0766_11.8;189.1395_16.2;200.109_15.6;217.1331_61.7;246.1314_161.6;247.1358_20.9 7 15 442 442_CNP0151981 0.3587963621054786 0.2589718870455712 InChI=1S/C27H36O8/c1-16(2)10-20(19-7-9-23(31)26(14-19)34-5)13-21(29)15-27(35-17(3)28)24(32)11-18-6-8-22(30)25(12-18)33-4/h6-9,12,14,16,20,24,27,30-32H,10-11,13,15H2,1-5H3 808.0;908.0;708.0;1672.0;708.0;1772.0;1672.0 2 154.0731:[c]1[c]c([C][C][O])[c]c(c1[O])[O];155.0766:[c]1[c]c([C][C][O])[c]c(c1[O])[O];189.1395:[c]1[c]c([c]c([c]1)O[C])[C]([C][C]([C])[C])[C];200.109:C([C])(=O)O[C]([C])[C]([C][c][c][c]O[C])[O];217.1331:[c]1[c]c([c]c([c]1)O[C])[C]([C][C]([C])[C])[C][C]=O;247.1358:[c][c]c([c])[C]([C][C]([C])[C])[C]C([C][C]OC([C])=O)=O;284.1383:C([C])(=O)O[C]([C]C([C])=O)[C]([C][c][c]c(c([c])[O])O[C])[O] 488.241018112 CNP0361922 C27H36O8 154.0731:[C8H8O3+H]+H+;155.0766:[C8H8O3+2H]+H+;189.1395:[C13H17O]+;200.109:[C10H14O4+H]+H+;217.1331:[C14H17O2]+;247.1358:[C15H21O3-2H]+;284.1383:[C14H18O6+H]+H+ UHFFFAOYSA VMXWDRVRFNKGCK 28.7493146742277 154.0731_158.7;155.0766_11.8;189.1395_16.2;200.109_15.6;217.1331_61.7;247.1358_20.9;284.1383_13.5 7 15 442 442_CNP0361922 0.3656311934531243 0.2466348261384732 InChI=1S/C27H36O8/c1-7-13(2)24(32)35-23-14(3)10-26-15(4)8-19-20(25(19,6)12-34-16(5)29)18(22(26)31)9-17(11-28)21(30)27(23,26)33/h7,9-10,15,18-21,23,28,30,33H,8,11-12H2,1-6H3 1392.0;1392.0;1756.0;2020.0;1492.0;1492.0 2 154.0731:C([C])(=O)O[C][C]([C])[C][C][C]=O;155.0766:C([C])(=O)O[C][C]([C])[C][C][C]=O;200.109:[C]([C])=C([C])C(=O)O[C]([C][C])[C]([C][O])[O];246.1314:[C]([C])[C]([C])C([C]([C])[C]1[C]([C])C1([C])[C]OC([C])=O)=O;247.1358:[C]([C])=[C][C]([C]([C])[C][C]1[C]C1([C])[C]OC([C])=O)[C]=O;284.1383:C([C])(=O)O[C]C1([C])[C][C]1[C]([C]=C([C][O])[C]([C][O])[O])[C]=O 488.241018112 CNP0147594 C27H36O8 154.0731:[C8H10O3]+;155.0766:[C8H10O3]+H+;200.109:[C10H14O4+H]+H+;246.1314:[C15H19O3-H]+;247.1358:[C15H20O3-H]+;284.1383:[C14H18O6+H]+H+ UHFFFAOYSA WFARRMXSMIFKFV 27.37973726480465 154.0731_158.7;155.0766_11.8;200.109_15.6;246.1314_161.6;247.1358_20.9;284.1383_13.5 6 15 442 442_CNP0147594 0.3412540116472512 0.24129539188877 InChI=1S/C27H36O8/c1-13-7-20(29)35-24(13)25(2)11-17(33-6)22-26(3)15(14(12-28)8-16(32-5)23(26)31)9-19-27(22,4)18(25)10-21(30)34-19/h7,10,14-17,19,22,24,28H,8-9,11-12H2,1-6H3 1144.0;1044.0;796.0;1656.0;1756.0;1656.0 2 154.0731:[C]1([C][C](C([C][C]1)=O)O[C])[C][O];155.0766:[C]1([C][C](C([C][C]1)=O)O[C])[C][O];172.1114:[C]1([C][C](C([C]([C])[C]1)=O)O[C])[C][O];200.109:[C]([C][C]O[C])([C][O])[C][C][C]OC([C])=O;246.1314:[C]([C])[C](C1([C])[C][C]([C][C]([C])C1=[C])O[C])OC([C])=O;247.1358:[C]([C])[C](C1([C])[C][C]([C][C]([C])C1=[C])O[C])OC([C])=O 488.241018112 CNP0143073 C27H36O8 154.0731:[C8H11O3-H]+;155.0766:[C8H11O3]+;172.1114:[C9H14O3+H]+H+;200.109:[C10H15O4]+H+;246.1314:[C15H19O3-H]+;247.1358:[C15H19O3]+ UHFFFAOYSA JBPPOEXCSLIUGX 26.78698923652135 154.0731_158.7;155.0766_11.8;172.1114_12.0;200.109_15.6;246.1314_161.6;247.1358_20.9 6 15 442 442_CNP0143073 0.33960005605730337 0.2277231688888333 InChI=1S/C27H36O8/c1-5-22(31)34-15-21(30)27(35-24(32)33-6-2)12-10-19-18-8-7-16-13-17(28)9-11-25(16,3)23(18)20(29)14-26(19,27)4/h9,11,13,18-20,23,29H,5-8,10,12,14-15H2,1-4H3 1439.0;1156.0;1056.0;1244.0;1256.0;1244.0;1392.0;696.0 2 91.0541:[C]1=[C][C][C]=[C][C]1[C];154.0731:[C]([C])C(=O)O[C]C([C][C][C])=O;155.0766:[C]([C])C(=O)O[C]C([C][C][C])=O;172.1114:[C]([C])OC(=O)O[C]1[C][C][C][C]1[C];189.1395:[C]1[C]C2=[C]C([C]=[C]C2([C])[C]([C]1)[C][C])=O;200.109:[C]([C])OC(=O)OC1([C][C][C][C]1[C])[C]=O;217.1331:[C]1=[C]C([C]=C([C])C1([C])[C]([C]([C])[C][C])[C][O])=O;284.1383:[C]([C])C(=O)O[C]C(C1([C][C][C][C]1[C])OC(=O)O[C][C])=O 488.241018112 CNP0289912 C27H36O8 91.0541:[C7H6]+H+;154.0731:[C8H11O3-H]+;155.0766:[C8H11O3]+;172.1114:[C9H13O3+2H]+H+;189.1395:[C13H14O+2H]+H+;200.109:[C10H13O4+2H]+H+;217.1331:[C14H17O2]+;284.1383:[C14H20O6]+ UHFFFAOYSA FNPXMHRZILFCKX 25.280292450606098 91.0541_11.8;154.0731_158.7;155.0766_11.8;172.1114_12.0;189.1395_16.2;200.109_15.6;217.1331_61.7;284.1383_13.5 8 15 442 442_CNP0289912 0.335903582902509 0.2096692023228198 InChI=1S/C28H32N4O4/c1-3-4-17-36-18-9-15-29-25(33)21-11-6-8-13-23(21)32-26(34)28(2)24-20(14-16-31(28)27(32)35)19-10-5-7-12-22(19)30-24/h5-8,10-13,30H,3-4,9,14-18H2,1-2H3,(H,29,33) 1349.0;2141.0;1161.0;2077.0;1713.0;1201.0;1627.0;665.0;710.0 2 70.0656:[C]([C])[N][C][C];91.0541:[c][c][c][c][c][C][C];98.0602:[C]([C][C]O[C][C])[N];120.0807:[c]([c])c1[c]c([C][C])[c]n1;155.0766:[c]([c])c1c([C])c([C][C])nc1[c][c];172.1114:[c]1[c][c]c2c3[C][C][N][C]c3nc2[c]1;200.109:[c]([c])c1c([C][C])c([C]([C])[C]=O)nc1[c][c];217.1331:[C]([C])[C][C]O[C][C][C]N=[C]c1[c][c][c][c][c]1;247.1358:[C]([C])[C][C]O[C][C][C]N=C(c1[c][c][c][c]c1[N])[O] 488.242355504 CNP0381236 C28H32N4O4 70.0656:[C4H7N]+H+;91.0541:[C7H7]+;98.0602:[C5H10NO-2H]+;120.0807:[C8H7N+2H]+H+;155.0766:[C11H10N-H]+;172.1114:[C11H9N2+2H]+H+;200.109:[C13H12NO+H]+H+;217.1331:[C14H18NO]+H+;247.1358:[C14H20N2O2-H]+ UHFFFAOYSA PMZGZYUIGCTLSO 23.276062679391693 70.0656_55.8;91.0541_11.8;98.0602_19.7;120.0807_161.6;155.0766_11.8;172.1114_12.0;200.109_15.6;217.1331_61.7;247.1358_20.9 9 15 442 442_CNP0381236 0.33915128367866376 0.206875309782014 InChI=1S/C28H32N4O4/c1-35-24-10-5-3-8-20(24)27-26-21(19-7-2-4-9-22(19)29-26)17-23-28(34)31(18-25(33)32(23)27)12-6-11-30-13-15-36-16-14-30/h2-5,7-10,23,27,29H,6,11-18H2,1H3 958.0;1213.0;915.0;958.0;1058.0;753.0;2077.0;1213.0;896.0 2 70.0656:[C]([C][C])[N][C];91.0541:[c]1[c][c]c([c][c]1)[C];98.0602:[C][C][C][N][C][C]=O;154.0731:[C][C][C]N1[C]C([N][C]C1=O)=O;155.0766:[C][C][C]N1[C]C([N][C]C1=O)=O;172.1114:[C]([C][C][N][C]=O)N1[C][C]O[C][C]1;200.109:[c]1[c][c]c(c([c]1)O[C])[C]c2c([C])[c][c]n2;247.1358:[c]1[c][c]c2c3[C][C][N][C](c4[c][c][c][c][c]4)c3nc2[c]1;284.1383:[c]1[c][c]c2c3[C][C]4C(N([C][C])[C]C(N4[C]c3nc2[c]1)=O)=O 488.242355504 CNP0127474 C28H32N4O4 70.0656:[C4H8N]+;91.0541:[C7H4+2H]+H+;98.0602:[C5H8NO]+;154.0731:[C7H9N2O2]+H+;155.0766:[C7H9N2O2+H]+H+;172.1114:[C8H14N2O2+H]+H+;200.109:[C13H11NO+2H]+H+;247.1358:[C17H12N2+2H]+H+;284.1383:[C16H15N3O2+2H]+H+ UHFFFAOYSA FYZNTOAVNPXFCM 22.965903546916167 70.0656_55.8;91.0541_11.8;98.0602_19.7;154.0731_158.7;155.0766_11.8;172.1114_12.0;200.109_15.6;247.1358_20.9;284.1383_13.5 9 15 442 442_CNP0127474 0.3419451215203832 0.206875309782014 InChI=1S/C28H32N4O4/c1-35-20-7-4-6-19(16-20)27-26-22(21-8-2-3-9-23(21)29-26)17-24-28(34)31(18-25(33)32(24)27)11-5-10-30-12-14-36-15-13-30/h2-4,6-9,16,24,27,29H,5,10-15,17-18H2,1H3 958.0;1213.0;915.0;958.0;1058.0;753.0;2077.0;1213.0;896.0 2 70.0656:[C]([C][C])[N][C];91.0541:[c]1[c][c][c][c]c1[C];98.0602:[C][C][C][N][C][C]=O;154.0731:[C][C][C]N1[C]C([N][C]C1=O)=O;155.0766:[C][C][C]N1[C]C([N][C]C1=O)=O;172.1114:[C]([C][C][N][C]=O)N1[C][C]O[C][C]1;200.109:[c]1[c][c]c([c]c1[C]c2c([C])[c][c]n2)O[C];247.1358:[c]1[c][c]c2c3[C][C][N][C](c4[c][c][c][c][c]4)c3nc2[c]1;284.1383:[c]1[c][c]c2c3[C][C]4C(N([C][C])[C]C(N4[C]c3nc2[c]1)=O)=O 488.242355504 CNP0143491 C28H32N4O4 70.0656:[C4H8N]+;91.0541:[C7H4+2H]+H+;98.0602:[C5H8NO]+;154.0731:[C7H9N2O2]+H+;155.0766:[C7H9N2O2+H]+H+;172.1114:[C8H14N2O2+H]+H+;200.109:[C13H11NO+2H]+H+;247.1358:[C17H12N2+2H]+H+;284.1383:[C16H15N3O2+2H]+H+ UHFFFAOYSA UVPVHIDAUUAGPM 22.965903546916167 70.0656_55.8;91.0541_11.8;98.0602_19.7;154.0731_158.7;155.0766_11.8;172.1114_12.0;200.109_15.6;247.1358_20.9;284.1383_13.5 9 15 442 442_CNP0143491 0.3421536193488659 0.206875309782014 InChI=1S/C28H32N4O4/c1-35-20-9-7-19(8-10-20)27-26-22(21-5-2-3-6-23(21)29-26)17-24-28(34)31(18-25(33)32(24)27)12-4-11-30-13-15-36-16-14-30/h2-3,5-10,24,27,29H,4,11-18H2,1H3 958.0;1213.0;915.0;958.0;1058.0;753.0;2077.0;1213.0;896.0 2 70.0656:[C]([C][C])[N][C];91.0541:[c]1[c]c([c][c][c]1)[C];98.0602:[C][C][C][N][C][C]=O;154.0731:[C][C][C]N1[C]C([N][C]C1=O)=O;155.0766:[C][C][C]N1[C]C([N][C]C1=O)=O;172.1114:[C]([C][C][N][C]=O)N1[C][C]O[C][C]1;200.109:[c]1[c]c([c][c]c1O[C])[C]c2c([C])[c][c]n2;247.1358:[c]1[c][c]c2c3[C][C][N][C](c4[c][c][c][c][c]4)c3nc2[c]1;284.1383:[c]1[c][c]c2c3[C][C]4C(N([C][C])[C]C(N4[C]c3nc2[c]1)=O)=O 488.242355504 CNP0381889 C28H32N4O4 70.0656:[C4H8N]+;91.0541:[C7H4+2H]+H+;98.0602:[C5H8NO]+;154.0731:[C7H9N2O2]+H+;155.0766:[C7H9N2O2+H]+H+;172.1114:[C8H14N2O2+H]+H+;200.109:[C13H11NO+2H]+H+;247.1358:[C17H12N2+2H]+H+;284.1383:[C16H15N3O2+2H]+H+ UHFFFAOYSA JPTZDHXRMSBSBJ 22.965903546916167 70.0656_55.8;91.0541_11.8;98.0602_19.7;154.0731_158.7;155.0766_11.8;172.1114_12.0;200.109_15.6;247.1358_20.9;284.1383_13.5 9 15 442 442_CNP0381889 0.342263788755574 0.2065226858131413 InChI=1S/C28H32N4O4/c1-3-4-15-36-16-9-14-29-26(33)20-11-6-8-13-23(20)32-27(34)24-17-21-19-10-5-7-12-22(19)30-25(21)18(2)31(24)28(32)35/h5-8,10-13,18,24,30H,3-4,9,14-17H2,1-2H3,(H,29,33) 1349.0;2184.0;1161.0;1977.0;2077.0;1201.0;1627.0;665.0;710.0 2 70.0656:[C]([C])[N][C][C];91.0541:[c]([c][c][c][c][C])[c];98.0602:[C]([C][C]O[C][C])[N];120.0807:[C]([C])c1c([C])c([c])[c]n1;121.0839:[C]([C])c1c([C])c([c])[c]n1;172.1114:[c]1[c][c]c2c3[C][C][N][C]c3nc2[c]1;200.109:[c]([c])c1c([C][C][C]=O)c([C][C])nc1[c][c];217.1331:[C]([C])[C][C]O[C][C][C]N=[C]c1[c][c][c][c][c]1;247.1358:[C]([C])[C][C]O[C][C][C]N=C(c1[c][c][c][c]c1[N])[O] 488.242355504 CNP0156651 C28H32N4O4 70.0656:[C4H7N]+H+;91.0541:[C7H6]+H+;98.0602:[C5H10NO-2H]+;120.0807:[C8H8N+H]+H+;121.0839:[C8H8N+2H]+H+;172.1114:[C11H9N2+2H]+H+;200.109:[C13H12NO+H]+H+;217.1331:[C14H18NO]+H+;247.1358:[C14H20N2O2-H]+ UHFFFAOYSA NTXXQZVRLLOOJM 22.92675760888232 70.0656_55.8;91.0541_11.8;98.0602_19.7;120.0807_161.6;121.0839_13.2;172.1114_12.0;200.109_15.6;217.1331_61.7;247.1358_20.9 9 15 442 442_CNP0156651 0.3408206180146953 0.202744577585561 InChI=1S/C28H32N4O4/c1-16(2)14-22(26(33)29-12-13-36-3)31-27(34)23-15-20-17-8-6-7-11-21(17)30-24(20)25-18-9-4-5-10-19(18)28(35)32(23)25/h4-11,16,22-23,25,30H,12-15H2,1-3H3,(H,29,33)(H,31,34) 1596.0;853.0;753.0;796.0;696.0;1101.0;1266.0 2 91.0541:[c]1[c][c][c]c([c]1)[C];154.0731:[C]([C])([C])[C][C](C(=[N])[O])N=[C][O];155.0766:[C]([C])([C])[C][C](C(=[N])[O])N=[C][O];172.1114:[C]([C])([C])[C][C](C(=N[C])[O])N=[C][O];200.109:[C]([C]N=C([C]([C][C][C])N=[C][O])[O])O[C];247.1358:[c]1[c][c]c([c][c]1)[C]2c3c([C][C][N]2)c4[c][c][c][c]c4n3;284.1383:[c]1[c][c]c2c([C][C]C(=N[C]([C][C]([C])[C])[C][O])[O])[c]nc2[c]1 488.242355504 CNP0389870 C28H32N4O4 91.0541:[C7H4+2H]+H+;154.0731:[C7H12N2O2-2H]+;155.0766:[C7H12N2O2-H]+;172.1114:[C8H14N2O2+H]+H+;200.109:[C9H16N2O3]+;247.1358:[C17H13N2+H]+H+;284.1383:[C17H20N2O2]+ UHFFFAOYSA JJECKJHHZMPJDQ 22.507337479743423 91.0541_11.8;154.0731_158.7;155.0766_11.8;172.1114_12.0;200.109_15.6;247.1358_20.9;284.1383_13.5 7 15 442 442_CNP0389870 0.35895190048477466 0.202744577585561 InChI=1S/C28H32N4O4/c1-4-16(2)23(27(34)29-13-14-36-3)31-26(33)22-15-20-17-9-7-8-12-21(17)30-24(20)25-18-10-5-6-11-19(18)28(35)32(22)25/h5-12,16,22-23,25,30H,4,13-15H2,1-3H3,(H,29,34)(H,31,33) 1596.0;853.0;753.0;796.0;696.0;1101.0;1266.0 2 91.0541:[c]1[c][c][c]c([c]1)[C];154.0731:[C]([C])[C]([C])[C](C(=[N])[O])N=[C][O];155.0766:[C]([C])[C]([C])[C](C(=[N])[O])N=[C][O];172.1114:[C]([C])[C]([C])[C](C(=N[C])[O])N=[C][O];200.109:[C]([C]N=C([C]([C]([C])[C])N=[C][O])[O])O[C];247.1358:[c]1[c][c]c([c][c]1)[C]2c3c([C][C][N]2)c4[c][c][c][c]c4n3;284.1383:[C]([C])[C]([C])[C]([C][O])N=C([C][C]c1c2[c][c][c][c]c2n[c]1)[O] 488.242355504 CNP0390143 C28H32N4O4 91.0541:[C7H4+2H]+H+;154.0731:[C7H12N2O2-2H]+;155.0766:[C7H12N2O2-H]+;172.1114:[C8H14N2O2+H]+H+;200.109:[C9H16N2O3]+;247.1358:[C17H13N2+H]+H+;284.1383:[C17H20N2O2]+ UHFFFAOYSA YFBJUDWSYFDFDE 22.507337479743423 91.0541_11.8;154.0731_158.7;155.0766_11.8;172.1114_12.0;200.109_15.6;247.1358_20.9;284.1383_13.5 7 15 442 442_CNP0390143 0.35895190048477466 0.2023461698907411 InChI=1S/C25H36N4O4S/c1-14(22(31)26-10-12-33-5)16-8-9-25(3)13-18-20(15(2)19(25)21(16)30)27-24(34-18)28-23(32)17-7-6-11-29(17)4/h6-7,11,14-16,19,21,30H,8-10,12-13H2,1-5H3,(H,26,31)(H,27,28,32) 1325.0;708.0;1882.0;1882.0;1982.0;2082.0;796.0;1734.0;1942.0 2 70.0656:[c][c][c]n[C];98.0602:[C][C]N=C([C][C])[O];120.0807:[C]1([C])[C][C]([C])[C][c]c1[n];121.0839:[C]1([C])[C][C]([C])[C][c]c1[n];154.0731:[C]1([C])[C]C([C])([C])[C]c([c]1)s;155.0766:[C]1([C])[C]C([C])([C])[C]c([c]1)s;189.1395:[C]([C]N=C([C]([C])[C]([C])[C][O])[O])O[C];217.1331:[C]1[C][C]([C][C])[C]([C]2[C]([C])c([c][C]C12[C])[n])[O];284.1383:[c]1[c][c]n([C])c1C([N][c]nc2[C]([C])[C]([C][O])[C]([C])[C][c]2)=O 488.245726632 CNP0040927 C25H36N4O4S 70.0656:[C4H6N+H]+H+;98.0602:[C5H8NO]+;120.0807:[C8H10N]+;121.0839:[C8H10N]+H+;154.0731:[C9H12S+H]+H+;155.0766:[C9H12S+2H]+H+;189.1395:[C9H17NO3+H]+H+;217.1331:[C14H21NO-2H]+;284.1383:[C16H19N3O2-H]+ UHFFFAOYSA BEWLWQLOCVYNSU 22.463108940817133 70.0656_55.8;98.0602_19.7;120.0807_161.6;121.0839_13.2;154.0731_158.7;155.0766_11.8;189.1395_16.2;217.1331_61.7;284.1383_13.5 9 15 442 442_CNP0040927 0.34075212567379654 0.1883682380695073 InChI=1S/C27H36O8/c1-9-13(3)24(29)33-18-11-15(5)20-22(18)27(8,35-25(30)14(4)10-2)12-19(32-17(7)28)21-16(6)26(31)34-23(20)21/h9-11,16,18-23H,12H2,1-8H3 1416.0;1416.0;1256.0;1244.0;1256.0;1244.0 2 154.0731:[C]([C])([C]([C]OC([C])=O)[C])[C]=O;155.0766:[C]([C])([C]([C]OC([C])=O)[C])[C]=O;172.1114:[C]([C])=C([C])C(=O)O[C]([C])[C][C][O];200.109:C([C])(=[C])C(=O)O[C]([C])[C][C]OC([C])=O;217.1331:[C]([C])=C([C])C(=O)OC([C])([C])[C]1[C][C]=C([C])[C]1;284.1383:[C]1([C])[C]2[C]([C]C([C])([C][C][C]2OC1=O)O[C]=O)OC([C])=O 488.241018112 CNP0186474 C27H36O8 154.0731:[C8H10O3]+;155.0766:[C8H10O3]+H+;172.1114:[C9H13O3+2H]+H+;200.109:[C10H13O4+2H]+H+;217.1331:[C14H19O2-2H]+;284.1383:[C14H17O6+2H]+H+ UHFFFAOYSA CIGVAAVYJJZUMZ 20.91137309408858 154.0731_158.7;155.0766_11.8;172.1114_12.0;200.109_15.6;217.1331_61.7;284.1383_13.5 6 15 442 442_CNP0186474 0.32703338270407517 0.1818531507741576 InChI=1S/C27H36O8/c1-13-7-16(33-6)22(31)26(4)14(13)8-18-27(5)17(9-19(29)35-18)25(3,10-15(28)21(26)27)23(32)24(2)11-20(30)34-12-24/h7,13-15,17-18,21,28H,8-12H2,1-6H3 696.0;696.0;796.0;1244.0;1492.0 2 154.0731:C1([C]C([C])([C]O1)C([C][C])=O)=O;155.0766:C1([C]C([C])([C]O1)C([C][C])=O)=O;200.109:[C]([C][C]([C])C(C1([C])[C]C(=O)O[C]1)=O)[O];247.1358:[C]1[C][C]2C3([C])[C]([C]C(=O)O2)[C]([C])[C][C]([C]3[C]1[C])[O];284.1383:[C]([C]C([C])([C][C]C(=O)O[C])C(C1([C])[C]C(=O)O[C]1)=O)[O] 488.241018112 CNP0275662 C27H36O8 154.0731:[C8H10O3]+;155.0766:[C8H10O3]+H+;200.109:[C10H14O4+H]+H+;247.1358:[C15H21O3-2H]+;284.1383:[C14H18O6+H]+H+ UHFFFAOYSA WUVUURQZYVDCHV 20.18811198292746 154.0731_158.7;155.0766_11.8;200.109_15.6;247.1358_20.9;284.1383_13.5 5 15 442 442_CNP0275662 0.32335933790834054 0.1495732415278457 InChI=1S/C27H37ClN2O4/c1-5-6-7-11-23(20-28)15-13-21(2)10-8-9-12-25(31)29-18-17-24(34-4)19-27(33)30-22(3)14-16-26(30)32/h1,8,10,14,16,19-22H,6-7,9,11-13,15,17-18H2,2-4H3,(H,29,31) 1058.0;786.0;405.0;796.0;961.0;973.0;960.0 2 70.0656:[C]=[C][C]([C])[N];91.0541:C(#[C])[C][C][C][C]=[C];98.0602:[C]1=[C][C]([C])[N]C1=O;172.1114:[C](=[C])[C]([C])[C][C]C([C][C])=[C]Cl;200.109:[C]([C]=[C][C]([C])[C][C][C]=[C]Cl)[C][C][O];247.1358:C(#[C])[C][C][C]C([C][C][C]([C])[C]=[C][C][C][C])=[C]Cl;284.1383:[C]([C]=[C][C]([C])[C][C][C]=[C]Cl)[C]C(=N[C][C][C]O[C])[O] 488.244185344 CNP0351896 C27H37ClN2O4 70.0656:[C4H6N+H]+H+;91.0541:[C7H8-H]+;98.0602:[C5H6NO+H]+H+;172.1114:[C10H15Cl+H]+H+;200.109:[C11H16ClO]+H+;247.1358:[C16H20Cl]+;284.1383:[C15H23ClNO2]+ UHFFFAOYSA KZVHAGNFWJIOMX 16.604613869812077 70.0656_55.8;91.0541_11.8;98.0602_19.7;172.1114_12.0;200.109_15.6;247.1358_20.9;284.1383_13.5 7 15 442 442_CNP0351896 0.33075582689461 0.1473808233009328 InChI=1S/C27H36O8/c1-7-13(2)24(32)35-23-14(3)10-26-15(4)8-19-20(25(19,6)12-28)18(22(26)31)9-17(11-34-16(5)29)21(30)27(23,26)33/h7,9-10,15,18-21,23,28,30,33H,8,11-12H2,1-6H3 1392.0;1392.0;1756.0;1492.0;1492.0 2 154.0731:C([C])(=O)O[C]C(=[C][C][C])[C][O];155.0766:C([C])(=O)O[C]C(=[C][C][C])[C][O];200.109:[C]([C])=C([C])C(=O)O[C]([C][C])[C]([C][O])[O];247.1358:[C]([C])=C([C])C(=O)O[C]1C([C])=[C][C]([C]([C])[C][C])[C]1[O];284.1383:C([C])(=O)O[C]C(=[C][C]([C]1[C]C1([C])[C][O])[C]=O)[C]([C][O])[O] 488.241018112 CNP0187381 C27H36O8 154.0731:[C8H10O3]+;155.0766:[C8H10O3]+H+;200.109:[C10H14O4+H]+H+;247.1358:[C15H20O3-H]+;284.1383:[C14H18O6+H]+H+ UHFFFAOYSA YGTBILOZAUNTQT 16.36122636461952 154.0731_158.7;155.0766_11.8;200.109_15.6;247.1358_20.9;284.1383_13.5 5 15 442 442_CNP0187381 0.31526202597380953 0.1038639930544341 InChI=1S/C27H36O8/c1-7-13(2)24(32)34-11-17-9-18-20-19(25(20,6)12-28)8-15(4)26(22(18)31)10-14(3)23(35-16(5)29)27(26,33)21(17)30/h7,9-10,15,18-21,23,28,30,33H,8,11-12H2,1-6H3 1044.0;960.0;1492.0 2 154.0731:C([C])(=[C])C(=O)O[C]C(=[C])[C][O];155.0766:[C]([C])=C([C])C(=O)O[C][C][C][O];284.1383:[C]([C])=C([C])C(=O)O[C]C(=[C][C])[C]([C]([C]OC([C])=O)[O])[O] 488.241018112 CNP0325039 C27H36O8 154.0731:[C8H9O3]+H+;155.0766:[C8H11O3]+;284.1383:[C14H18O6+H]+H+ UHFFFAOYSA MCQHQSRIHKJNHW 11.530280964892064 154.0731_158.7;155.0766_11.8;284.1383_13.5 3 15 442 442_CNP0325039 0.30389029475191887 0.1036029965494021 InChI=1S/C27H36O8/c1-8-13(2)23(31)35-27-20(24(27,6)7)18-10-17(12-28)11-25(32)19(9-14(3)21(25)30)26(18,33)15(4)22(27)34-16(5)29/h8-10,15,18-20,22,28,32-33H,11-12H2,1-7H3 1156.0;1056.0;1256.0 2 154.0731:C([C])(=O)O[C]C1([C]C1([C])[C])[O];155.0766:C([C])(=O)O[C]C1([C]C1([C])[C])[O];247.1358:[C]([C])=C([C])C(=O)OC12[C]([C][C]([C]([C])[C]1)[O])C2([C])[C] 488.241018112 CNP0236655 C27H36O8 154.0731:[C8H11O3-H]+;155.0766:[C8H11O3]+;247.1358:[C15H21O3-2H]+ UHFFFAOYSA XKHUBMMYSWHMHN 11.50130689076518 154.0731_158.7;155.0766_11.8;247.1358_20.9 3 15 442 442_CNP0236655 0.30425039153049044 0.1036029965494021 InChI=1S/C27H36O8/c1-8-13(2)23(31)34-22-15(4)26(33)18(20-24(6,7)27(20,22)35-16(5)29)10-17(12-28)11-25(32)19(26)9-14(3)21(25)30/h8-10,15,18-20,22,28,32-33H,11-12H2,1-7H3 1156.0;1056.0;1256.0 2 154.0731:C([C])(=O)OC1([C]C1([C])[C])[C][O];155.0766:C([C])(=O)OC1([C]C1([C])[C])[C][O];247.1358:[C]([C])=C([C])C(=O)O[C]1[C]([C])[C]([C][C]2C([C])([C])[C]21)[O] 488.241018112 CNP0348593 C27H36O8 154.0731:[C8H11O3-H]+;155.0766:[C8H11O3]+;247.1358:[C15H21O3-2H]+ UHFFFAOYSA PCASZNXKLGTEGB 11.50130689076518 154.0731_158.7;155.0766_11.8;247.1358_20.9 3 15 442 442_CNP0348593 0.30404110551784747 0.081945041993952 InChI=1S/C27H36O8/c1-8-22(30)35-21-11-9-14(2)13-19-23(16(4)26(31)34-19)25(33-18(6)29)24-15(3)10-12-20(27(21,24)7)32-17(5)28/h10,13,19-21,24-25H,8-9,11-12H2,1-7H3 1504.0;1504.0;1616.0;1392.0 2 91.0541:[C]([C])=[C][C][C]=[C][C];154.0731:C([C])(=[C][C]([C])OC([C])=O)[C]=O;155.0766:C([C])(=C([C])[C]OC([C])=O)[C]=O;200.109:[C]([C])C(=O)O[C]([C])[C]([C])[C]OC([C])=O 488.241018112 CNP0240365 C27H36O8 91.0541:[C7H8-H]+;154.0731:[C8H8O3+H]+H+;155.0766:[C8H8O3+2H]+H+;200.109:[C10H15O4]+H+ UHFFFAOYSA NVEVLIQBRMJMIO 9.096986646517228 91.0541_11.8;154.0731_158.7;155.0766_11.8;200.109_15.6 4 15 442 442_CNP0240365 0.2992307808554638 0.0536915510982819 InChI=1S/C27H36O8/c1-8-32-26(7)24(5)16(22(2,3)35-26)11-17(29)25(6)18(24)15(28)12-23(4)19(14-9-10-31-13-14)33-21(30)20-27(23,25)34-20/h9-10,13,15-16,18-20,28H,8,11-12H2,1-7H3 2120.0;1404.0 2 154.0731:[C]1([c])C([C])([C])[C]2[C](C(=O)O1)O2;172.1114:[C]([C])OC([C])([C]([C])[C][C]([C])[O])[O] 488.241018112 CNP0240648 C27H36O8 154.0731:[C8H7O3+2H]+H+;172.1114:[C9H16O3]+ UHFFFAOYSA OERXTQGJPXKXCK 5.960474379986499 154.0731_158.7;172.1114_12.0 2 15 442 442_CNP0240648 0.2944221334772195 0.017029364652426 InChI=1S/C27H37ClN2O4/c1-33-14-13-29(16-18-7-6-12-30-11-5-4-10-24(18)30)17-22-25(31)23(28)15-21-19-8-2-3-9-20(19)27(32)34-26(21)22/h15,18,24,31H,2-14,16-17H2,1H3 1306.0;1551.0;1201.0 2 70.0656:[C]([C][C])[C][N];91.0541:[C]1[C][C][c]c([C]1)[c];98.0602:[C]([C][N][C][C])O[C] 488.2441853440001 CNP0347807 C27H37ClN2O4 70.0656:[C4H8N]+;91.0541:[C7H8-H]+;98.0602:[C5H10NO-2H]+ UHFFFAOYSA HFNPXFFLCDZSRF 1.8904853676592877 70.0656_55.8;91.0541_11.8;98.0602_19.7 3 15 442 442_CNP0347807 0.2924421182588758 0.0132017553601409 InChI=1S/C24H40O8S/c1-13(4-7-21(27)28)16-5-6-17-22-18(12-20(26)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)32-33(29,30)31/h13-20,22,25-26H,4-12H2,1-3H3,(H,27,28)(H,29,30,31) 1392.0 2 172.1114:[C]([C][C]([C])[C][C]([C])[C][O])C(=O)[O] 488.2443892399999 CNP0102072 C24H40O8S 172.1114:[C9H15O3]+H+ UHFFFAOYSA RRVLNNMINXAIKC 1.4655699637160895 172.1114_12.0 1 15 442 442_CNP0102072 0.27867236299376164 1.0 InChI=1S/C17H37NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17(19)16-18/h17,19H,2-16,18H2,1H3 348.0;348.0;348.0;853.0 2 57.0696:[C]([C])[C][C];71.0849:[C]([C])[C][C][C];85.1015:[C]([C])[C][C][C][C];139.1129:[C]([C])[C][C][C][C][C][C]([C])[O] 271.287514804 CNP0275256 C17H37NO 57.0696:[C4H9]+;71.0849:[C5H11]+;85.1015:[C6H13]+;139.1129:[C9H17O-2H]+ UHFFFAOYSA UGVBFHUWZNNKIK 49.99331345688605 57.0696_331.2;71.0849_220.8;85.1015_231.3;139.1129_215.6 4 28 960 960_CNP0275256 1.0 1.0 InChI=1S/C14H30N2O2/c1-14(2)12-10-8-6-4-3-5-7-9-11-13-16(18)15-17/h14,18H,3-13H2,1-2H3 348.0;753.0;511.0;448.0;611.0;611.0;611.0;511.0;611.0 2 57.0696:[C]([C])([C])[C];69.0697:[C]([C])[C][C][C];74.0601:[C]([C])[C][N][O];91.0529:[C]([C])N(N=O)[O];100.0761:[C]([C])[C][C][C][N][O];114.0906:[C]([C])[C][C][C][C][N][O];128.1068:[C][C][C][C][C][C][C][N][O];130.1228:[C][C][C][C][C][C][C][N][O];131.1259:[C][C][C][C][C][C][C][N][O] 258.2307282 CNP0325141 C14H30N2O2 57.0696:[C4H9]+;69.0697:[C5H10-H]+;74.0601:[C3H7NO]+H+;91.0529:[C2H5N2O2+H]+H+;100.0761:[C5H11NO-H]+;114.0906:[C6H13NO-H]+;128.1068:[C7H15NO-H]+;130.1228:[C7H15NO]+H+;131.1259:[C7H15NO+H]+H+ UHFFFAOYSA XLTXPTGAYGVGIQ 90.3774209721001 57.0696_16.2;69.0697_13.8;74.0601_10.0;91.0529_6.0;100.0761_17.6;114.0906_9.0;128.1068_8.2;130.1228_999.0;131.1259_89.6 9 17 456 456_CNP0325141 1.0 0.873982154856152 InChI=1S/C14H30N2O2/c1-15(2,17)13-9-5-7-11-14(16(3,4)18)12-8-6-10-13/h13-14H,5-12H2,1-4H3 696.0;1001.0;696.0;1201.0;796.0;796.0;796.0;696.0;796.0 2 57.0696:[C]([C][C])[C];69.0697:[C]([C])[C][C][C];74.0601:N([C])([C])([C])=O;95.0857:[C]([C][C])[C][C][C][C];100.0761:[C]([C])[C]N([C])([C])=O;114.0906:[C]([C])[C]([C])N([C])([C])=O;128.1068:[C]([C])[C]([C][C])N([C])([C])=O;130.1228:[C]([C])[C]([C][C])N([C])([C])=O;131.1259:[C]([C])[C]([C][C])N([C])([C])=O 258.2307282 CNP0192220 C14H30N2O2 57.0696:[C4H8]+H+;69.0697:[C5H9]+;74.0601:[C3H7NO]+H+;95.0857:[C7H13-2H]+;100.0761:[C5H11NO-H]+;114.0906:[C6H13NO-H]+;128.1068:[C7H15NO-H]+;130.1228:[C7H15NO]+H+;131.1259:[C7H15NO+H]+H+ UHFFFAOYSA FGQDRXHASLSPIL 78.98825313153763 57.0696_16.2;69.0697_13.8;74.0601_10.0;95.0857_16.2;100.0761_17.6;114.0906_9.0;128.1068_8.2;130.1228_999.0;131.1259_89.6 9 17 456 456_CNP0192220 0.9368903974948642 0.8108063423774061 InChI=1S/C14H30N2O2/c1-14(2)12-10-8-6-4-3-5-7-9-11-13-16(18)15-17/h14,17H,3-13H2,1-2H3 348.0;753.0;857.0;448.0;757.0;757.0;757.0;857.0;957.0 2 57.0696:[C]([C])([C])[C];69.0697:[C]([C])[C][C][C];74.0601:[C]([C])[C]N=O;91.0529:[C]([C])N(=N[O])=O;100.0761:[C]([C])[C][C][C]N=O;114.0906:[C]([C])[C][C][C][C]N=O;128.1068:[C][C][C][C][C][C][C]N=O;130.1228:[C][C][C][C][C][C][C]N=O;131.1259:[C][C][C][C][C][C][C]N=O 258.2307282 CNP0301149 C14H30N2O2 57.0696:[C4H9]+;69.0697:[C5H10-H]+;74.0601:[C3H6NO+H]+H+;91.0529:[C2H5N2O2+H]+H+;100.0761:[C5H10NO]+;114.0906:[C6H12NO]+;128.1068:[C7H14NO]+;130.1228:[C7H14NO+H]+H+;131.1259:[C7H14NO+2H]+H+ UHFFFAOYSA IGBSLAHNYXHTDM 73.27858613189156 57.0696_16.2;69.0697_13.8;74.0601_10.0;91.0529_6.0;100.0761_17.6;114.0906_9.0;128.1068_8.2;130.1228_999.0;131.1259_89.6 9 17 456 456_CNP0301149 0.9027142861018339 0.0862788914114857 InChI=1S/C19H30/c1-3-5-7-9-11-13-15-17-19-18-16-14-12-10-8-6-4-2/h5,7-8,10-11,13-14,16-17,19H,3-4,6,9,12,15,18H2,1-2H3 448.0;348.0;1160.0;348.0 2 57.0696:[C]([C])[C]=[C];69.0697:[C]([C])[C]=[C][C];91.0529:[C](=[C])[C][C]=[C][C][C];95.0857:[C]([C])[C]=[C][C][C]=[C] 258.23475096 CNP0286634 C19H30 57.0696:[C4H7+H]+H+;69.0697:[C5H9]+;91.0529:[C7H9-2H]+;95.0857:[C7H11]+ UHFFFAOYSA IOOIMZXQBJSUDS 7.797663690101956 57.0696_16.2;69.0697_13.8;91.0529_6.0;95.0857_16.2 4 17 456 456_CNP0286634 0.5303194055421396 0.0665491404232848 InChI=1S/C19H30/c1-2-3-4-5-6-7-8-12-17-14-11-15-18-13-9-10-16-19(17)18/h9-10,13,16-17H,2-8,11-12,14-15H2,1H3 348.0;796.0;696.0;1244.0 2 57.0696:[C]([C])[C][C];69.0697:[C]([C])[C][C][C];91.0529:[c]1[c][c]c([C])[c][c]1;95.0857:[C]([C])[C][C][C][C][C] 258.23475096 CNP0187538 C19H30 57.0696:[C4H9]+;69.0697:[C5H10-H]+;91.0529:[C7H6]+H+;95.0857:[C7H13-2H]+ UHFFFAOYSA QMOFHSNOIHJCKA 6.014539679366614 57.0696_16.2;69.0697_13.8;91.0529_6.0;95.0857_16.2 4 17 456 456_CNP0187538 0.5352789091628616 0.0595780565895772 InChI=1S/C19H30/c1-13-5-4-9-18(3)16(13)8-10-19-11-14(2)15(12-19)6-7-17(18)19/h13,15-17H,2,4-12H2,1,3H3 696.0;796.0;1492.0;1044.0 2 57.0696:[C]([C])[C][C];69.0697:[C]([C][C])[C][C];91.0529:C1(=[C])[C][C]([C][C]1)[C];95.0857:[C]1[C][C][C]([C])[C][C]1 258.23475096 CNP0254332 C19H30 57.0696:[C4H8]+H+;69.0697:[C5H10-H]+;91.0529:[C7H8-H]+;95.0857:[C7H11]+ UHFFFAOYSA ZSZRRSWODAXOPL 5.38451110109582 57.0696_16.2;69.0697_13.8;91.0529_6.0;95.0857_16.2 4 17 456 456_CNP0254332 0.5165710993708245 0.058959668392851 InChI=1S/C19H30/c1-13-10-11-19-16(14-6-4-5-7-14)9-8-15(12-17(13)19)18(19,2)3/h14-16H,4-12H2,1-3H3 696.0;348.0;796.0 2 57.0696:[C]([C][C])[C];69.0697:[C]1[C][C][C][C]1;95.0857:[C]1[C][C][C]([C]1)[C][C] 258.23475096 CNP0353278 C19H30 57.0696:[C4H8]+H+;69.0697:[C5H9]+;95.0857:[C7H12-H]+ UHFFFAOYSA DOXJOPGZLLLACH 5.328622770716127 57.0696_16.2;69.0697_13.8;95.0857_16.2 3 17 456 456_CNP0353278 0.5168829898396261 1.0 InChI=1S/C15H26N4O2/c1-10(2)14-16-15(21-17-14)13-8-12(20)9-19(13)11-4-6-18(3)7-5-11/h10-13,20H,4-9H2,1-3H3/p+1 1058.0;2203.0;2252.0;2203.0;2252.0;1113.0;1549.0;908.0;1101.0;1044.0;1044.0;2203.0;796.0 2 57.0699:[C][C][C][C];107.0491:[C]([C])([C])c([n+][c][C])[n];108.0525:[C]1([C][C]([c])N([C]1)[C])[O];121.0651:[C]([C])([C])c([n+][c][C][C])[n];122.0676:[C]([C])N1[C][C]([C][C]1[c])[O];149.0597:[C]([C])([C])c1[n+]c([C][C][C])on1;150.0631:[C]([C])([C])c1[n+]c([C][N][C])on1;163.1114:[C]1[C][C]([C][C]N1[C])N2[C][C][C][C]2;166.0858:[C]([C])([C])c1[n+]c([C]([C])[N][C])on1;167.0704:[C]1([C][C](c2[n+][c]no2)N([C]1)[C])[O];168.0733:[C]1([C][C](c2[n+][c]no2)N([C]1)[C])[O];219.1732:[C]1[C][C]([C][C]N1[C])[N][C][c][n+]c([C]([C])[C])[n];223.1319:[C]([C])([C])c1[n+]c([C]2[C][C]([C]N2[C][C])[O])on1 295.21285252409 CNP0050734 C15H27N4O2+ 57.0699:[C4H7+H]+H+;107.0491:[C6H9N2-2H]+;108.0525:[C6H8NO-2H]+;121.0651:[C7H11N2-2H]+;122.0676:[C7H10NO-2H]+;149.0597:[C8H10N2O-H]+;150.0631:[C7H10N3O-2H]+;163.1114:[C10H17N2-2H]+;166.0858:[C8H13N3O-H]+;167.0704:[C7H9N3O2]+;168.0733:[C7H9N3O2]+H+;219.1732:[C12H21N4-2H]+;223.1319:[C11H18N3O2-H]+ UHFFFAOYSA LITCXFPAGLBVLT 153.04402736346526 57.0699_44.8;107.0491_999.0;108.0525_61.5;121.0651_46.1;122.0676_7.0;149.0597_768.5;150.0631_79.4;163.1114_17.9;166.0858_5.3;167.0704_794.1;168.0733_78.1;219.1732_19.2;223.1319_14.1 13 26 974 974_CNP0050734 1.0 0.8202456705275334 InChI=1S/C17H29NO3/c1-2-3-13(10-11-19)4-8-16(20)9-6-14-5-7-15(18)12-17(14)21/h5,13,15,19H,2-4,6-12,18H2,1H3 696.0;1191.0;653.0;653.0;1044.0;653.0;653.0;653.0;1191.0;653.0;1191.0;348.0;1044.0 2 57.0699:[C]([C])[C][C];93.0684:[C]1[C]=[C][C][C][C]1[N];107.0491:[C]1[C]=C([C])C([C][C]1)=O;108.0525:[C]1[C]=C([C])C([C][C]1)=O;109.026:[C]([C]C(=[C])[C]=O)[C]=O;121.0651:[C]1[C]=C([C][C])C([C][C]1)=O;122.0676:[C]1[C]=C([C][C])C([C][C]1)=O;149.0597:[C]1[C]=C([C][C][C]=O)C([C][C]1)=O;149.0872:[C]1[C]=C([C][C][C])C([C][C]1[N])=O;150.0631:[C]1[C]=C([C][C][C]=O)C([C][C]1)=O;163.1114:[C]1[C]=C([C][C][C][C])C([C][C]1[N])=O;166.0858:[C]1[C]=C([C][C][C]=O)C([C][C]1[N])=O;223.1319:[C]([C])[C]([C][C]C([C][C]C(=[C])[C]=O)=O)[C][C][O] 295.214743788 CNP0436787 C17H29NO3 57.0699:[C4H8]+H+;93.0684:[C6H8N-H]+;107.0491:[C7H7O]+;108.0525:[C7H7O]+H+;109.026:[C6H5O2]+;121.0651:[C8H9O]+;122.0676:[C8H9O]+H+;149.0597:[C9H9O2]+;149.0872:[C9H12NO-H]+;150.0631:[C9H9O2]+H+;163.1114:[C10H14NO-H]+;166.0858:[C9H12NO2]+;223.1319:[C13H19O3]+ UHFFFAOYSA ZYBVKRKZCQFXKJ 125.53370084497972 57.0699_44.8;93.0684_5.8;107.0491_999.0;108.0525_61.5;109.026_7.2;121.0651_46.1;122.0676_7.0;149.0597_768.5;149.0872_6.3;150.0631_79.4;163.1114_17.9;166.0858_5.3;223.1319_14.1 13 26 974 974_CNP0436787 0.9137806755345771 0.6437213377294387 InChI=1S/C20H26N2/c1-16(14-21(2)3)15-22-19-10-6-4-8-17(19)12-13-18-9-5-7-11-20(18)22/h4-11,16H,12-15H2,1-3H3/p+1 610.0;653.0;1934.0;1158.0;1001.0;1101.0;1058.0;2341.0;653.0;796.0;1201.0;2077.0 2 57.0699:[C]([C])([C])[C];91.054:[c]1[c][c]c([C])[c][c]1;93.0684:[c]1[c][c][c]c([c]1)[N];119.0866:[c]1[c][c]c([C][C][c])[c][c]1;135.1152:[c]1[c][c][c]c([c]1)[N][C][C][C];163.1114:[c]([c])c([c])[N][C][C]([C])[C][N+]([C])[C];166.0858:[c]1[c][c]c([C][C]c([c])[c][c][c])[c][c]1;167.0704:[c]1[c][c][c]c([c]1)[N]c2[c][c][c][c][c]2;168.0733:[c]1[c][c][c]c([c]1)[N]c2[c][c][c][c][c]2;203.1427:[c]1[c][c]c([C][C])c([c]1)[N][C][C]([C])[C][N+][C];219.1732:[c]1[c][c]c([C][C])c([c]1)[N][C][C]([C])[C][N+]([C])[C];223.1319:[c]1[c][c]c2[C][C]c3[c][c][c][c]c3N([C][C])c2[c]1 295.21687528409 CNP0052190 C20H27N2+ 57.0699:[C4H8]+H+;91.054:[C7H6]+H+;93.0684:[C6H4N+2H]+H+;119.0866:[C9H8+2H]+H+;135.1152:[C9H10N+2H]+H+;163.1114:[C10H17N2-2H]+;166.0858:[C13H11-H]+;167.0704:[C12H8N]+H+;168.0733:[C12H8N+H]+H+;203.1427:[C13H20N2-H]+;219.1732:[C14H23N2]+;223.1319:[C16H15N+H]+H+ UHFFFAOYSA ZSCDBOWYZJWBIY 98.51770602591068 57.0699_44.8;91.054_11.0;93.0684_5.8;119.0866_8.7;135.1152_9.6;163.1114_17.9;166.0858_5.3;167.0704_794.1;168.0733_78.1;203.1427_12.8;219.1732_19.2;223.1319_14.1 12 26 974 974_CNP0052190 0.8128292410870233 0.2822292945557747 InChI=1S/C17H29NO3/c1-13(8-4-3-7-11-19)12-14-16(20)17(2,21)15-9-5-6-10-18(14)15/h3-4,8,14-16,19-21H,5-7,9-12H2,1-2H3 653.0;908.0;708.0;896.0;1113.0;1201.0;1101.0;1508.0;1213.0;1013.0;1201.0;972.0;1101.0 2 57.0699:[C]([C][C])[C];91.054:[C](=[C][C][C])[C]=[C][C];93.0684:[C](=[C][C][C])[C]=[C][C];108.0525:[C](=[C][C][C][O])[C]=[C][C];119.0866:[C](=[C][C][C])[C]=C([C])[C][C];121.0651:[C](=[C])[C]=C([C])[C][C][C][O];122.0676:[C](=[C])[C]=C([C])[C][C][C][O];135.1152:[C]1[C][C][C]N([C]1)[C][C][C][C];147.0803:[C](=[C][C][C])[C]=C([C])[C][C][C][O];149.0872:[C](=[C][C][C])[C]=C([C])[C][C][C][O];166.0858:C([C])(=[C])[C][C]1[C](C([C])([C][N]1)[O])[O];219.1732:[C]1[C][C][C]2C([C])([C][C]([C]C([C])=[C][C])N2[C]1)[O];223.1319:[C](=[C][C][C][O])[C]=[C][C][C]1[C](C([C])([C][N]1)[O])[O] 295.214743788 CNP0073032 C17H29NO3 57.0699:[C4H8]+H+;91.054:[C7H9-2H]+;93.0684:[C7H9]+;108.0525:[C7H10O-2H]+;119.0866:[C9H12-H]+;121.0651:[C8H11O-2H]+;122.0676:[C8H11O-H]+;135.1152:[C9H15N-2H]+;147.0803:[C10H13O-2H]+;149.0872:[C10H13O]+;166.0858:[C9H14NO2-2H]+;219.1732:[C14H21NO]+;223.1319:[C12H18NO3-H]+ UHFFFAOYSA CCWBQLZOTVKFAJ 43.19350787876548 57.0699_44.8;91.054_11.0;93.0684_5.8;108.0525_61.5;119.0866_8.7;121.0651_46.1;122.0676_7.0;135.1152_9.6;147.0803_15.4;149.0872_6.3;166.0858_5.3;219.1732_19.2;223.1319_14.1 13 26 974 974_CNP0073032 0.6317374347185162 0.2501130040541858 InChI=1S/C17H29NO3/c1-4-5-6-7-8-9-10-11-12-13-17(21-16(3)20)14-18-15(2)19/h4,11-12,17H,1,5-10,13-14H2,2-3H3,(H,18,19) 448.0;708.0;796.0;908.0;896.0;1160.0 2 57.0699:[C](=[C])[C][C];135.1152:[C]([C])[C][C][C][C][C][C]=[C][C];166.0858:[C](=[C])[C][C]([C]N=[C][C])OC([C])=O;168.0733:[C](=[C])[C][C]([C]N=[C][O])OC([C])=O;219.1732:[C](=[C])[C][C][C][C][C][C][C]=[C][C][C][C]N=[C][O];223.1319:[C]([C])[C][C][C]=[C][C][C]([C]N=[C][O])OC([C])=O 295.214743788 CNP0018804 C17H29NO3 57.0699:[C4H7+H]+H+;135.1152:[C10H17-2H]+;166.0858:[C9H12NO2]+;168.0733:[C8H11NO3-H]+;219.1732:[C14H23NO-2H]+;223.1319:[C12H19NO3-2H]+ UHFFFAOYSA OSCKENFFHJHERR 38.27830143642732 57.0699_44.8;135.1152_9.6;166.0858_5.3;168.0733_78.1;219.1732_19.2;223.1319_14.1 6 26 974 974_CNP0018804 0.6079300036353388 0.2208003466499161 InChI=1S/C17H29NO3/c1-13(2)15(20)8-11-17(4,21-5)14-6-9-16(3,10-7-14)18-12-19/h8,11-14H,6-7,9-10H2,1-5H3,(H,18,19) 1101.0;1256.0;908.0;665.0;808.0;1144.0;1156.0;1156.0 2 57.0699:[C]([C])([C])[C];93.0684:[C]([C])C([C])([C])N=[C];121.0651:[C](=[C]C([C]([C])[C])=O)[C][C];122.0676:[C](=[C]C([C]([C])[C])=O)[C][C];149.0872:[C](=[C]C([C]([C])[C])=O)[C]([C])[C][C];163.1114:[C](=[C]C([C]([C])[C])=O)[C]([C])[C]([C])[C];219.1732:[C]1[C][C]([C][C][C]1[C])[C]([C])[C]=[C]C([C]([C])[C])=O;223.1319:[C]([C][C]C([C])([C]=[C][C]=O)O[C])[C]([C])N=[C][O] 295.214743788 CNP0433005 C17H29NO3 57.0699:[C4H7+H]+H+;93.0684:[C6H9N-2H]+;121.0651:[C8H11O-2H]+;122.0676:[C8H11O-H]+;149.0872:[C10H14O-H]+;163.1114:[C11H16O-H]+;219.1732:[C15H23O]+;223.1319:[C12H18NO3-H]+ UHFFFAOYSA QBJSBOYFUUEGDH 33.792174294552375 57.0699_44.8;93.0684_5.8;121.0651_46.1;122.0676_7.0;149.0872_6.3;163.1114_17.9;219.1732_19.2;223.1319_14.1 8 26 974 974_CNP0433005 0.5891839021332433 0.1987544803924916 InChI=1S/C17H29NO3/c1-5-16(4)12-17(13(2)3,9-11-21-16)8-10-18-14(19)6-7-15(18)20/h13H,5-12H2,1-4H3 708.0;1044.0;1291.0;696.0;1244.0;1639.0 2 57.0699:[C]([C])[C][C];108.0525:[C]1[C][C]N([C][C])C1=O;150.0631:[C]1[C]C(N([C][C][C][C])C1=O)=O;163.1114:[C]1[C][C]N([C][C][C][C]([C])[C])C1=O;166.0858:[C]1[C]C(N([C][C][C][C][C])C1=O)=O;223.1319:[C]1[C]C(N([C][C][C]2[C][C]O[C]([C])[C]2)C1=O)=O 295.214743788 CNP0279970 C17H29NO3 57.0699:[C4H8]+H+;108.0525:[C6H8NO-2H]+;150.0631:[C8H10NO2-2H]+;163.1114:[C10H15NO-2H]+;166.0858:[C9H12NO2]+;223.1319:[C12H17NO3]+ UHFFFAOYSA NGNHOVOOAUCBBX 30.418186135799804 57.0699_44.8;108.0525_61.5;150.0631_79.4;163.1114_17.9;166.0858_5.3;223.1319_14.1 6 26 974 974_CNP0279970 0.617972576602656 0.1232661781625321 InChI=1S/C17H29NO3/c1-9(2)12-13(16(20)21-5)11-7-6-10-8-18(4)15(14(12)19)17(10,11)3/h9-15,19H,6-8H2,1-5H3 696.0;853.0;958.0 2 57.0699:[C]([C])([C])[C];219.1732:[C]1[C][C]2[C][N][C]3[C]([C]([C]([C])[C])[C][C]1C23[C])[O];223.1319:[C]1[C][C]([C])C2([C])[C]1[C]([C][C]([C]2)[O])C(=O)O[C] 295.214743788 CNP0212069 C17H29NO3 57.0699:[C4H8]+H+;219.1732:[C14H23NO-2H]+;223.1319:[C13H19O3]+ UHFFFAOYSA UEGKUJBGMILHNI 18.86515234369635 57.0699_44.8;219.1732_19.2;223.1319_14.1 3 26 974 974_CNP0212069 0.5730793550893365 0.0576937929555556 InChI=1S/C17H29NO3/c1-12(10-14-11-13(2)17(19)21-14)15-6-3-4-8-18(20)9-5-7-16(15)18/h12-16H,3-11H2,1-2H3 653.0;1101.0 2 57.0699:[C]([C][C])[C];223.1319:[C]1[C][C][N]([C]1[C][C][C][C]2[C][C]([C])C(=O)O2)=O 295.214743788 CNP0064411 C17H29NO3 57.0699:[C4H8]+H+;223.1319:[C12H18NO3-H]+ UHFFFAOYSA PIGOWTVLTFOGSR 8.82969042779216 57.0699_44.8;223.1319_14.1 2 26 974 974_CNP0064411 0.56606260470846 1.0 InChI=1S/C14H14N2/c1-3-16-13-7-5-4-6-11(13)12-8-9-15-10(2)14(12)16/h4-9H,3H2,1-2H3 305.0;2549.0;405.0;1530.0;2450.0;1530.0;1324.0;305.0 2 70.0653:[C]([C])n[c][c];105.0448:[c]1[c][c]c(c([C])n1)[n];115.0557:[c]([c])c([c][c][c])[c][c][c];154.0652:[c]1[c][c]c2c([c])c([c][C])nc2[c]1;155.0723:[C]([C])n1c2[c][c][c][c]c2c([c])[c]1;181.0767:[c]1[c][c]c2c3[c][c]nc([C])c3nc2[c]1;182.0835:[c]1[c][c]c2c3[c][c]nc([C])c3nc2[c]1;183.0876:[c]1[c][c]c2c3[c][c]nc([C])c3nc2[c]1 210.115698448 CNP0105090 C14H14N2 70.0653:[C4H6N+H]+H+;105.0448:[C6H5N2]+;115.0557:[C9H6]+H+;154.0652:[C11H8N]+;155.0723:[C11H10N-H]+;181.0767:[C12H9N2]+;182.0835:[C12H9N2]+H+;183.0876:[C12H9N2+H]+H+ UHFFFAOYSA YJDFIRLAWMCPDP 513.4207824630153 70.0653_185.0;105.0448_112.9;115.0557_153.6;154.0652_610.5;155.0723_120.3;181.0767_481.0;182.0835_999.0;183.0876_144.3 8 20 475 475_CNP0105090 1.0 0.7807144775085636 InChI=1S/C14H14N2/c1-2-7-13-11(4-1)5-3-6-12(13)10-14-15-8-9-16-14/h1-7H,8-10H2,(H,15,16) 610.0;1058.0;610.0;1934.0;1224.0;1834.0;1834.0;653.0 2 70.0653:[C][C]N=[C][C];105.0448:[c][c][c][c][C]C(=[N])[N];115.0557:[c]1[c][c]c([c][c][c])[c][c]1;154.0652:[c]1[c][c]c([C][C]=[N])c([c][c])c1[c];155.0723:[c]1[c][c]c([C][C]=[N])c([c][c])c1[c];181.0767:[c]1[c][c]c2[c][c][c]c([C][C]=N[C])c2[c]1;182.0835:[c]1[c][c]c2[c][c][c]c([C]C(=[N])[N])c2[c]1;183.0876:[c]1[c][c]c2[c][c][c]c([C]C(=[N])[N])c2[c]1 210.115698448 CNP0260328 C14H14N2 70.0653:[C4H6N+H]+H+;105.0448:[C6H6N2-H]+;115.0557:[C9H7]+;154.0652:[C11H8N]+;155.0723:[C11H8N]+H+;181.0767:[C13H11N]+;182.0835:[C12H10N2]+;183.0876:[C12H10N2]+H+ UHFFFAOYSA CNIIGCLFLJGOGP 400.8350379226508 70.0653_185.0;105.0448_112.9;115.0557_153.6;154.0652_610.5;155.0723_120.3;181.0767_481.0;182.0835_999.0;183.0876_144.3 8 20 475 475_CNP0260328 0.8919808551181784 0.7733275664036001 InChI=1S/C14H14N2/c1-2-4-13-11(3-1)7-10-16-14(13)12-5-8-15-9-6-12/h1-6,8-9,14,16H,7,10H2 653.0;2077.0;653.0;753.0;1158.0;1877.0;1877.0;653.0 2 70.0653:[C]([C][c][c])[N];105.0448:[c]1[c]c([c][c]n1)[C][N];115.0557:[c]1[c][c]c([C][C])c([c]1)[C];154.0652:[c]([c])c([c][c])[C]c1[c][c]n[c][c]1;155.0723:[c]([c])c([c][c])[C]c1[c][c]n[c][c]1;181.0767:[c]1[c][c]c([C])c([c]1)[C]c2[c][c]n[c][c]2;182.0835:[c]1[c][c][c]c([c]1)[C](c2[c][c]n[c][c]2)[N];183.0876:[c]1[c][c][c]c([c]1)[C](c2[c][c]n[c][c]2)[N] 210.115698448 CNP0219663 C14H14N2 70.0653:[C4H5N+2H]+H+;105.0448:[C6H6N2-H]+;115.0557:[C9H9-2H]+;154.0652:[C11H8N]+;155.0723:[C11H8N]+H+;181.0767:[C13H11N]+;182.0835:[C12H10N2]+;183.0876:[C12H10N2]+H+ UHFFFAOYSA JFKYAEYYDOTEBD 397.0424442431558 70.0653_185.0;105.0448_112.9;115.0557_153.6;154.0652_610.5;155.0723_120.3;181.0767_481.0;182.0835_999.0;183.0876_144.3 8 20 475 475_CNP0219663 0.8804363723236714 0.7369708827382343 InChI=1S/C14H14N2/c1-9-14(2,3)11-7-6-10-5-4-8-15-12(10)13(11)16-9/h4-8H,1-3H3 796.0;1101.0;896.0;2184.0;1001.0;1001.0;696.0 2 70.0653:[C]([C])([C])[C]=[N];105.0448:[c]([c])n[c][c]N=[C][C];154.0652:[c]1[c][c]nc2c1[c][c]c([c]2)[C][C];155.0723:[c]1[c][c]nc2c1[c][c]c([c]2)[C][C];181.0767:[c]1[c][c]nc2c1[c][c]c3c2N=[C][C]3[C];182.0835:[c]1[c][c]nc2c1[c][c]c3c2N=[C][C]3[C];183.0876:[c]1[c][c]nc2c1[c][c]c3c2N=[C][C]3[C] 210.115698448 CNP0365278 C14H14N2 70.0653:[C4H6N+H]+H+;105.0448:[C6H5N2]+;154.0652:[C11H8N]+;155.0723:[C11H8N]+H+;181.0767:[C12H8N2]+H+;182.0835:[C12H8N2+H]+H+;183.0876:[C12H8N2+2H]+H+ UHFFFAOYSA UHZKYCUGAAGKSQ 378.37616726792334 70.0653_185.0;105.0448_112.9;154.0652_610.5;155.0723_120.3;181.0767_481.0;182.0835_999.0;183.0876_144.3 7 20 475 475_CNP0365278 0.8630589587030107 0.7298061697989248 InChI=1S/C14H14N2/c1-11-10-15-12(2)14(16-11)9-8-13-6-4-3-5-7-13/h3-10H,1-2H3 796.0;896.0;960.0;1225.0;1573.0;1324.0;696.0 2 105.0448:[c]1[c]nc([C])c([C])n1;115.0557:[c]1[c][c][c]c([c]1)[C]=[C][c];154.0652:[c]1[c][c][c]c([c]1)[C]=[C][c]n[c][c];155.0723:[c]1[c][c][c]c([c]1)[C]=[C][c]n[c][C];181.0767:[c]1[c][c][c]c([c]1)[C]=[C]c2[c]n[c][c]n2;182.0835:[c]1[c][c][c]c([c]1)[C]=[C]c2[c]n[c][c]n2;183.0876:[c]1[c][c][c]c([c]1)[C]=[C]c2[c]n[c][c]n2 210.115698448 CNP0227191 C14H14N2 105.0448:[C6H5N2]+;115.0557:[C9H7]+;154.0652:[C11H8N]+;155.0723:[C11H10N-H]+;181.0767:[C12H8N2]+H+;182.0835:[C12H8N2+H]+H+;183.0876:[C12H8N2+2H]+H+ UHFFFAOYSA FVNPLROTBAEWRZ 374.69765474450014 105.0448_112.9;115.0557_153.6;154.0652_610.5;155.0723_120.3;181.0767_481.0;182.0835_999.0;183.0876_144.3 7 20 475 475_CNP0227191 0.8552832154212459 0.6701635451663178 InChI=1S/C11H17NO3/c1-9(2)10(3)4-5-11(9,8(13)14)6-7(10)12-15/h15H,4-6H2,1-3H3,(H,13,14)/p-1 696.0;696.0;1044.0;1144.0;1156.0;1161.0;696.0 2 98.0596:C([C])([C]([C])[C])=N[O];114.0919:[C]([C])([C])[C]([C])[C]=N[O];136.0764:[C]1[C][C]([C])C([C])([C])[C]1[C]=O;138.1284:[C]1[C]C2([C])[C][C][C]1C2([C])[C];181.0767:[C]1[C]C2([C])C([C]C1(C(=O)[O-])[C]2)=N[O];182.0835:C1([C][C](C(=O)[O-])C([C])([C])[C]1[C])=N[O];183.0876:C1([C][C](C(=O)[O-])C([C])([C])[C]1[C])=N[O] 210.11356695191 CNP0046260 C11H16NO3- 98.0596:[C5H8NO]+;114.0919:[C6H10NO+H]+H+;136.0764:[C9H13O-H]+;138.1284:[C10H15+2H]+H+;181.0767:[C9H10NO3]+H+;182.0835:[C9H12NO3]+;183.0876:[C9H12NO3]+H+ UHFFFAOYSA NSRBNLPONXTVQG 344.07589173747914 98.0596_98.1;114.0919_125.8;136.0764_94.4;138.1284_124.0;181.0767_481.0;182.0835_999.0;183.0876_144.3 7 20 475 475_CNP0046260 0.8354396250909034 0.5506185888326998 InChI=1S/C14H14N2/c15-13-9-8-12(14(16)10-13)7-6-11-4-2-1-3-5-11/h1-10H,15-16H2 2648.0;1324.0;1772.0;1224.0;1529.0;1324.0;1324.0 2 105.0448:[C](=[C])[c]c([c][c][N])[N];115.0557:[c]1[c][c][c]c([c]1)[C]=[C][c];154.0652:[c]([c])[c][C]=[C]c1[c][c][c][c]c1[N];155.0723:[c]1[c][c][c]c([c]1)[C]=[C]c([c])[c][N];181.0767:[c]1[c][c][c]c([c]1)[C]=[C]c([c][c])c([c])[N];182.0835:[c]([c])c([c][c])[C]=[C][c]c([c]c([c])[N])[N];183.0876:[c]([c])c([c])[C]=[C]c1[c][c]c([c]c1[N])[N] 210.115698448 CNP0253120 C14H14N2 105.0448:[C6H7N2-2H]+;115.0557:[C9H7]+;154.0652:[C11H8N]+;155.0723:[C11H10N-H]+;181.0767:[C13H12N-H]+;182.0835:[C12H12N2-2H]+;183.0876:[C12H12N2-H]+ UHFFFAOYSA CJPWKEPBOOUUOE 282.699026717166 105.0448_112.9;115.0557_153.6;154.0652_610.5;155.0723_120.3;181.0767_481.0;182.0835_999.0;183.0876_144.3 7 20 475 475_CNP0253120 0.7576835527842846 0.5285702072948746 InChI=1S/C14H14N2/c15-13-9-6-11(7-10-13)5-8-12-3-1-2-4-14(12)16/h1-10H,15-16H2 2648.0;1324.0;1629.0;1529.0;1324.0;1324.0 2 115.0557:[c]1[c][c]c([C]=[C][c])[c][c]1;154.0652:[C](=[C]c1[c][c][c][c][c]1)c([c])[c][N];155.0723:[c]([c])[c][C]=[C]c1[c][c]c([c][c]1)[N];181.0767:[c]1[c][c]c([C]=[C]c([c][c])[c][c])c([c]1)[N];182.0835:[c]([c])c(c([c])[C]=[C][c][c][c]c([c])[N])[N];183.0876:[c]([c])c([c][C]=[C]c1[c][c]c([c][c]1)[N])[N] 210.115698448 CNP0047352 C14H14N2 115.0557:[C9H5+H]+H+;154.0652:[C11H8N]+;155.0723:[C11H10N-H]+;181.0767:[C13H12N-H]+;182.0835:[C12H12N2-2H]+;183.0876:[C12H12N2-H]+ UHFFFAOYSA HLALXAJDRFVJQK 271.37892941597266 115.0557_153.6;154.0652_610.5;155.0723_120.3;181.0767_481.0;182.0835_999.0;183.0876_144.3 6 20 475 475_CNP0047352 0.7458491325276436 0.5285702072948746 InChI=1S/C14H14N2/c15-13-8-6-11(7-9-13)4-5-12-2-1-3-14(16)10-12/h1-10H,15-16H2 2648.0;1324.0;1629.0;1529.0;1324.0;1324.0 2 115.0557:[c]1[c][c][c][c]c1[C]=[C][c];154.0652:[C](=[C]c1[c][c][c][c][c]1)[c][c][c][N];155.0723:[C](=[C]c1[c][c]c([c][c]1)[N])c([c])[c];181.0767:[c]1[c][c]c([c]c1[C]=[C]c([c][c])[c][c])[N];182.0835:[C](=[C][c][c][c]c([c])[N])c([c])[c]c([c])[N];183.0876:[C](=[C]c1[c][c]c([c][c]1)[N])c([c])[c][c][N] 210.115698448 CNP0048213 C14H14N2 115.0557:[C9H5+H]+H+;154.0652:[C11H8N]+;155.0723:[C11H10N-H]+;181.0767:[C13H12N-H]+;182.0835:[C12H12N2-2H]+;183.0876:[C12H12N2-H]+ UHFFFAOYSA IXGDBTKLQUHIAX 271.37892941597266 115.0557_153.6;154.0652_610.5;155.0723_120.3;181.0767_481.0;182.0835_999.0;183.0876_144.3 6 20 475 475_CNP0048213 0.7462247765637774 0.5285702072948746 InChI=1S/C14H14N2/c15-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)16/h1-10H,15-16H2 2648.0;1324.0;1629.0;1529.0;1324.0;1324.0 2 115.0557:[c]1[c][c]c([C]=[C][c])[c][c]1;154.0652:[c]1[c][c]c([C]=[C]c([c])[c])c([c]1)[N];155.0723:[c]1[c][c]c([C]=[C][c][c][c])c([c]1)[N];181.0767:[c]([c][c][c][C]=[C]c1[c][c][c][c]c1[N])[c];182.0835:[c]([c])[c]c([c][C]=[C]c([c])c([c][c])[N])[N];183.0876:[c]1[c][c]c([C]=[C][c]c([c][c])[N])c([c]1)[N] 210.115698448 CNP0059956 C14H14N2 115.0557:[C9H5+H]+H+;154.0652:[C11H8N]+;155.0723:[C11H10N-H]+;181.0767:[C13H12N-H]+;182.0835:[C12H12N2-2H]+;183.0876:[C12H12N2-H]+ UHFFFAOYSA YJSATLBWFLERNZ 271.37892941597266 115.0557_153.6;154.0652_610.5;155.0723_120.3;181.0767_481.0;182.0835_999.0;183.0876_144.3 6 20 475 475_CNP0059956 0.7453236753616196 0.5082871285998262 InChI=1S/C14H14N2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h1-10H,15-16H2 2648.0;1324.0;1772.0;1529.0;1529.0;1529.0 2 105.0448:[c]([c])c([c])C(=[C][N])[N];154.0652:[c]1[c][c][c]c([c]1)C(=[C][c][c][c])[N];155.0723:[c]1[c][c][c]c([c]1)C(=[C][c][c][c])[N];181.0767:[c]1[c][c][c]c([c]1)C(=[C]c([c][c])[c][c])[N];182.0835:[c]([c])c([c][c])C(=C(c([c][c])[c][c])[N])[N];183.0876:[c]1[c][c][c]c([c]1)C(=C(c([c][c])[c])[N])[N] 210.115698448 CNP0066496 C14H14N2 105.0448:[C6H7N2-2H]+;154.0652:[C11H8N]+;155.0723:[C11H8N]+H+;181.0767:[C13H10N]+H+;182.0835:[C12H12N2-2H]+;183.0876:[C12H12N2-H]+ UHFFFAOYSA TXVWTOBHDDIASC 260.965175281602 105.0448_112.9;154.0652_610.5;155.0723_120.3;181.0767_481.0;182.0835_999.0;183.0876_144.3 6 20 475 475_CNP0066496 0.7353773077015499 0.3542867124505531 InChI=1S/C14H14N2/c15-13-7-3-11(4-8-13)1-2-12-5-9-14(16)10-6-12/h1-10H,15-16H2 1324.0;1629.0;2648.0;1324.0;1324.0 2 115.0557:[C](=[C][c])c1[c][c][c][c][c]1;154.0652:[C](=[C][c][c][c][c][N])c([c][c])[c][c];155.0723:[C](=[C]c([c])[c])c1[c][c]c([c][c]1)[N];181.0767:[C](=[C]c([c][c])[c][c])c1[c][c]c([c][c]1)[N];183.0876:[C](=[C][c][c][c][c][N])c1[c][c]c([c][c]1)[N] 210.115698448 CNP0116126 C14H14N2 115.0557:[C9H5+H]+H+;154.0652:[C11H10N-2H]+;155.0723:[C11H10N-H]+;181.0767:[C13H12N-H]+;183.0876:[C12H12N2-H]+ UHFFFAOYSA KOGDFDWINXIWHI 181.8981611226123 115.0557_153.6;154.0652_610.5;155.0723_120.3;181.0767_481.0;183.0876_144.3 5 20 475 475_CNP0116126 0.6531100546241204 1.0 InChI=1S/C18H18N2O3/c1-19-16-6-4-3-5-15(16)17(21)20(18(19)22)12-11-13-7-9-14(23-2)10-8-13/h3-10H,11-12H2,1-2H3 958.0;808.0;665.0;348.0;1001.0;1001.0;765.0;1170.0;1070.0;1170.0;448.0;1353.0;610.0;710.0 2 85.0395:n([C])c(n[C])=O;91.0546:[c]1[c]c([c][c][c]1)[C];103.0533:[c]1[c]c([c][c][c]1)[C][C];107.0491:[c]1[c][c][c][c]c1O[C];113.0352:n([C])c(n([C])c=O)=O;114.043:n([C])c(n([C])c=O)=O;119.0501:[c]1[c]c([c][c]c1[O])[C][C];120.0808:[c]1[c]c([c][c][c]1)[C][C][n];136.076:[c]1[c]c([c][c]c1[O])[C][C][n];137.0798:[c]1[c]c([c][c]c1[O])[C][C][n];205.0977:[c]1[c][c]c2c([c]1)n([C])c(n([C][C])c2=O)=O;238.1241:[c]1[c][c]c([c][c]1)[c]n[C][C]c2[c][c]c([c][c]2)O[C];283.144:[c]1[c][c]c(c([c]1)n[C])c(n[C][C]c2[c][c]c([c][c]2)O[C])=O;284.1511:[c]1[c][c]c(c([c]1)n[C])c(n[C][C]c2[c][c]c([c][c]2)O[C])=O 310.131742436 CNP0207502 C18H18N2O3 85.0395:[C3H5N2O]+;91.0546:[C7H5+H]+H+;103.0533:[C8H7]+;107.0491:[C7H7O]+;113.0352:[C4H5N2O2]+;114.043:[C4H5N2O2]+H+;119.0501:[C8H8O-H]+;120.0808:[C8H7N+2H]+H+;136.076:[C8H8NO+H]+H+;137.0798:[C8H8NO+2H]+H+;205.0977:[C11H11N2O2+H]+H+;238.1241:[C16H15NO]+H+;283.144:[C17H18N2O2]+H+;284.1511:[C17H18N2O2+H]+H+ UHFFFAOYSA GXEHMSZCMANLPC 321.22408865386086 85.0395_110.2;91.0546_279.1;103.0533_107.2;107.0491_763.9;113.0352_136.6;114.043_249.8;119.0501_142.5;120.0808_910.9;136.076_999.0;137.0798_69.0;205.0977_249.8;238.1241_92.6;283.144_235.1;284.1511_83.7 14 16 479 479_CNP0207502 0.4838631978400987 0.9935844383018752 InChI=1S/C18H18N2O3/c1-20-16(11-12-7-9-13(23-2)10-8-12)17(21)19-15-6-4-3-5-14(15)18(20)22/h3-10,16H,11H2,1-2H3,(H,19,21) 958.0;808.0;1013.0;348.0;1001.0;1001.0;1013.0;1553.0;1877.0;1920.0;1834.0;448.0;2285.0;1213.0;653.0;753.0 2 85.0395:C([C][N][C])(=[N])[O];91.0546:[c]1[c]c([c][c][c]1)[C];103.0533:[c]1[c]c([c][c][c]1)[C][C];107.0491:[c]1[c][c][c][c]c1O[C];113.0352:C([C]N([C])[C]=O)(=[N])[O];114.043:C([C]N([C])[C]=O)(=[N])[O];119.0501:[c]1[c]c([c][c]c1[O])[C][C];120.0808:[c]1[c][c]c([c][c]1)[C][N][C];121.0832:[c][c]c([c][c])[C][C][N][C];136.076:[c][c]c([c])[C][C]N([C])[C]=O;137.0798:c([c])([c])[C][C](C(=[N])[O])[N][C];205.0977:[c]1[c][c]c2c([c]1)N=C([C]([C])N([C])C2=O)[O];209.1159:[c]([c][c][C][C]([C][O])N([C])[C]=O)c([c])O[C];238.1241:[c]1[c][c]c([c][c]1)C(N([C])[C][C]c2[c][c][c][c][c]2)=O;283.144:[c]1[c][c][c]c([c]1)N=C([C]([C]c2[c][c]c([c][c]2)O[C])[N][C])[O];284.1511:[c]1[c][c][c]c([c]1)N=C([C]([C]c2[c][c]c([c][c]2)O[C])[N][C])[O] 310.131742436 CNP0291376 C18H18N2O3 85.0395:[C3H5N2O]+;91.0546:[C7H5+H]+H+;103.0533:[C8H6]+H+;107.0491:[C7H7O]+;113.0352:[C4H5N2O2]+;114.043:[C4H5N2O2]+H+;119.0501:[C8H7O]+;120.0808:[C8H7N+2H]+H+;121.0832:[C8H10N]+H+;136.076:[C8H9NO]+H+;137.0798:[C7H9N2O]+;205.0977:[C11H11N2O2+H]+H+;209.1159:[C11H13NO3+H]+H+;238.1241:[C16H13NO+2H]+H+;283.144:[C17H18N2O2]+H+;284.1511:[C17H18N2O2+H]+H+ UHFFFAOYSA UOYDZPKQPOLDIR 319.1632556941781 85.0395_110.2;91.0546_279.1;103.0533_107.2;107.0491_763.9;113.0352_136.6;114.043_249.8;119.0501_142.5;120.0808_910.9;121.0832_66.1;136.076_999.0;137.0798_69.0;205.0977_249.8;209.1159_69.0;238.1241_92.6;283.144_235.1;284.1511_83.7 16 16 479 479_CNP0291376 0.503984551560787 0.939763374470524 InChI=1S/C18H18N2O3/c1-20-16(10-12-6-4-3-5-7-12)17(21)19-15-9-8-13(23-2)11-14(15)18(20)22/h3-9,11,16H,10H2,1-2H3,(H,19,21) 958.0;348.0;753.0;653.0;1001.0;1001.0;1353.0;1058.0;1158.0;1920.0;1834.0;653.0;1213.0;653.0;753.0 2 85.0395:C([C][N][C])(=[N])[O];91.0546:[c]1[c][c][c]c([c]1)[C];103.0533:[c]1[c][c][c]c([c]1)[C][C];107.0491:[c]1[c]c([c][c][c]1)O[C];113.0352:C([C]N([C])[C]=O)(=[N])[O];114.043:C([C]N([C])[C]=O)(=[N])[O];119.0501:[c]1[c]c([c]c([c]1)[C])O[C];120.0808:[c]1[c][c][c]c([c]1)[C][C][N];121.0832:[c]1[c][c][c]c([c]1)[C][C][N];136.076:[c]([c])c([c])[C][C]N([C])[C]=O;137.0798:[c]([c])[c][C][C](C(=[N])[O])[N][C];205.0977:[c]1[c][c][c]c([c]1)[C][C](C(=[N])[O])N([C])[C]=O;238.1241:[c]1[c][c][c]c([c]1)[C][C]N([C])C(c2[c][c][c][c][c]2)=O;283.144:[c]1[c][c][c]c([c]1)[C][C](C(=Nc2[c][c]c([c][c]2)O[C])[O])[N][C];284.1511:[c]1[c][c][c]c([c]1)[C][C](C(=Nc2[c][c]c([c][c]2)O[C])[O])[N][C] 310.131742436 CNP0427111 C18H18N2O3 85.0395:[C3H5N2O]+;91.0546:[C7H7]+;103.0533:[C8H8-H]+;107.0491:[C7H6O]+H+;113.0352:[C4H5N2O2]+;114.043:[C4H5N2O2]+H+;119.0501:[C8H6O]+H+;120.0808:[C8H8N+H]+H+;121.0832:[C8H8N+2H]+H+;136.076:[C8H9NO]+H+;137.0798:[C7H9N2O]+;205.0977:[C11H12N2O2]+H+;238.1241:[C16H13NO+2H]+H+;283.144:[C17H18N2O2]+H+;284.1511:[C17H18N2O2+H]+H+ UHFFFAOYSA AMMJBNICHKNQTL 301.87463351457103 85.0395_110.2;91.0546_279.1;103.0533_107.2;107.0491_763.9;113.0352_136.6;114.043_249.8;119.0501_142.5;120.0808_910.9;121.0832_66.1;136.076_999.0;137.0798_69.0;205.0977_249.8;238.1241_92.6;283.144_235.1;284.1511_83.7 15 16 479 479_CNP0427111 0.48448642182132257 0.8671198782230711 InChI=1S/C18H18N2O3/c19-14-8-5-7-13(12-14)6-3-1-2-4-9-17(23)20-18-15(21)10-11-16(18)22/h1-9,12,21H,10-11,19H2,(H,20,23) 960.0;1117.0;753.0;961.0;1017.0;917.0;1837.0;448.0;1772.0;1508.0;1291.0;1520.0;696.0;796.0 2 85.0395:[C]([C][C][O])[C]=O;91.0546:[c]1[c][c][c][c]c1[C];103.0533:[C](=[C])c1[c][c][c][c][c]1;107.0491:[C](=[C][C]=[C])[C]=[C][C][O];113.0352:[C]([C])=[C]c1[c][c][c][c][c]1;114.043:[C]([C])=[C]c1[c][c][c][c][c]1;119.0501:[C](=[C][C]=[C][c])[C]=[C][C][O];120.0808:[C](=[C])c1[c][c][c]c([c]1)[N];121.0832:[C]=[C][C]=[C]c([c])[c][c][N];136.076:[C](=[C][C]=[C])[C]=[C]C(=N[C])[O];205.0977:[C](=[C][C]=[C])[C]=[C]C(=NC1=C([C][C][C]1)[O])[O];209.1159:[C](=[C][C]=[C]c1[c][c][c]c([c]1)[N])[C]=[C][C]=N[C];283.144:[C](=[C][C]=[C]c1[c][c][c]c([c]1)[N])[C]=[C]C(=N[C]=C([C][C])[O])[O];284.1511:[C](=[C][C]=[C]c1[c][c][c]c([c]1)[N])[C]=[C]C(=N[C]=C([C][C])[O])[O] 310.131742436 CNP0325053 C18H18N2O3 85.0395:[C4H5O2]+;91.0546:[C7H4+2H]+H+;103.0533:[C8H5+H]+H+;107.0491:[C7H7O]+;113.0352:[C9H6-H]+;114.043:[C9H6]+;119.0501:[C8H7O]+;120.0808:[C8H8N+H]+H+;121.0832:[C8H8N+2H]+H+;136.076:[C8H7NO+2H]+H+;205.0977:[C12H12NO2+2H]+H+;209.1159:[C14H10N2+2H]+H+;283.144:[C17H18N2O2]+H+;284.1511:[C17H18N2O2+H]+H+ UHFFFAOYSA XSMVGHURQADZBV 278.53979263585285 85.0395_110.2;91.0546_279.1;103.0533_107.2;107.0491_763.9;113.0352_136.6;114.043_249.8;119.0501_142.5;120.0808_910.9;121.0832_66.1;136.076_999.0;205.0977_249.8;209.1159_69.0;283.144_235.1;284.1511_83.7 14 16 479 479_CNP0325053 0.46043817738051124 0.8671198782230711 InChI=1S/C18H18N2O3/c19-14-9-7-13(8-10-14)5-3-1-2-4-6-17(23)20-18-15(21)11-12-16(18)22/h1-10,21H,11-12,19H2,(H,20,23) 960.0;1117.0;753.0;961.0;1017.0;917.0;1837.0;448.0;1772.0;1508.0;1291.0;1520.0;696.0;796.0 2 85.0395:[C]([C][C][O])[C]=O;91.0546:[c]1[c]c([C])[c][c][c]1;103.0533:[C](=[C])c1[c][c][c][c][c]1;107.0491:[C](=[C][C]=[C])[C]=[C][C][O];113.0352:[C]([C])=[C]c1[c][c][c][c][c]1;114.043:[C]([C])=[C]c1[c][c][c][c][c]1;119.0501:[C](=[C][C]=[C][c])[C]=[C][C][O];120.0808:[C](=[C])c1[c][c]c([c][c]1)[N];121.0832:[C]=[C][C]=[C][c][c][c][c][N];136.076:[C](=[C][C]=[C])[C]=[C]C(=N[C])[O];205.0977:[C](=[C][C]=[C])[C]=[C]C(=NC1=C([C][C][C]1)[O])[O];209.1159:[C](=[C][C]=[C]c1[c][c]c([c][c]1)[N])[C]=[C][C]=N[C];283.144:[C](=[C][C]=[C]c1[c][c]c([c][c]1)[N])[C]=[C]C(=N[C]=C([C][C])[O])[O];284.1511:[C](=[C][C]=[C]c1[c][c]c([c][c]1)[N])[C]=[C]C(=N[C]=C([C][C])[O])[O] 310.131742436 CNP0369301 C18H18N2O3 85.0395:[C4H5O2]+;91.0546:[C7H4+2H]+H+;103.0533:[C8H5+H]+H+;107.0491:[C7H7O]+;113.0352:[C9H6-H]+;114.043:[C9H6]+;119.0501:[C8H7O]+;120.0808:[C8H8N+H]+H+;121.0832:[C8H8N+2H]+H+;136.076:[C8H7NO+2H]+H+;205.0977:[C12H12NO2+2H]+H+;209.1159:[C14H10N2+2H]+H+;283.144:[C17H18N2O2]+H+;284.1511:[C17H18N2O2+H]+H+ UHFFFAOYSA PMOOCOIEMZMFMA 278.53979263585285 85.0395_110.2;91.0546_279.1;103.0533_107.2;107.0491_763.9;113.0352_136.6;114.043_249.8;119.0501_142.5;120.0808_910.9;121.0832_66.1;136.076_999.0;205.0977_249.8;209.1159_69.0;283.144_235.1;284.1511_83.7 14 16 479 479_CNP0369301 0.46104339050252136 0.858053372002371 InChI=1S/C18H18N2O3/c19-16(18(21)22)8-13-10-20-17-7-6-14(9-15(13)17)23-11-12-4-2-1-3-5-12/h1-7,9-10,16,20H,8,11,19H2,(H,21,22) 1629.0;360.0;360.0;908.0;808.0;1224.0;1772.0;1672.0;1772.0;1784.0;460.0;448.0;2067.0;2167.0 2 85.0395:[c][C][C]C(=O)[O];91.0546:[c]1[c][c][c]c([c]1)[C];107.0491:[c]1[c][c][c]c([c]1)[C][O];113.0352:[c]1[c][c][c]c2[c][c]nc12;114.043:[c]1[c][c][c]c2[c][c]nc12;119.0501:[c]1[c][c][c]c([c]1)[C]O[c];120.0808:[c]([c])c1c([c])c([C])[c]n1;121.0832:c1([C][C][N])[c]nc([c])[c]1;136.076:[c]1[c]c([c][c]c1n[c])O[C];137.0798:c1([C][C]([C]=O)[N])[c]n[c][c]1;205.0977:[c]1[c][c][c]c2c([C][C](C(=O)[O])[N])[c]nc12;238.1241:[c]1[c][c][c]c([c]1)[C]Oc2[c][c]c3c([c]2)c([C])[c]n3;283.144:[c]([c])c([c][c])[C]Oc1[c][c]c2c([c]1)c([C][C]([C][O])[N])[c]n2;284.1511:[c]([c])c([c][c])[C]Oc1[c][c]c2c([c]1)c([C][C]([C][O])[N])[c]n2 310.131742436 CNP0181108 C18H18N2O3 85.0395:[C4H3O2+H]+H+;91.0546:[C7H7]+;107.0491:[C7H7O]+;113.0352:[C8H5N-2H]+;114.043:[C8H5N-H]+;119.0501:[C8H7O]+;120.0808:[C8H7N+2H]+H+;121.0832:[C7H7N2+H]+H+;136.076:[C8H7NO+2H]+H+;137.0798:[C7H6N2O+2H]+H+;205.0977:[C11H11N2O2+H]+H+;238.1241:[C16H14NO+H]+H+;283.144:[C17H17N2O2+H]+H+;284.1511:[C17H17N2O2+2H]+H+ UHFFFAOYSA DFGNDJBYANKHIO 275.62741243783387 85.0395_110.2;91.0546_279.1;107.0491_763.9;113.0352_136.6;114.043_249.8;119.0501_142.5;120.0808_910.9;121.0832_66.1;136.076_999.0;137.0798_69.0;205.0977_249.8;238.1241_92.6;283.144_235.1;284.1511_83.7 14 16 479 479_CNP0181108 0.47318432997995374 0.8433445945664334 InChI=1S/C18H18N2O3/c21-14-8-6-13(7-9-14)11-16-18(23)19-15(17(22)20-16)10-12-4-2-1-3-5-12/h1-9,15-16,21H,10-11H2,(H,19,23)(H,20,22) 1266.0;348.0;753.0;348.0;696.0;796.0;753.0;1061.0;1061.0;2034.0;448.0;1877.0;1061.0 2 85.0395:[C]([C])(C(=[N])[O])[N];91.0546:[c]1[c][c][c]c([c]1)[C];103.0533:[c]1[c][c][c]c([c]1)[C][C];107.0491:[c]1[c]c([c][c]c1[O])[C];113.0352:C=1([C]N=C([C]N1)[O])[O];114.043:C=1([C]N=C([C]N1)[O])[O];119.0501:[c]1[c]c([c][c]c1[O])[C][C];120.0808:[c]1[c][c][c]c([c]1)[C][C][N];136.076:[c]1[c]c([c][c]c1[O])[C][C][N];137.0798:[c]([c])c([c][c])[C][C]C(=[N])[O];205.0977:[c]1[c][c][c]c([c]1)[C][C]2C(=N[C]C(=N2)[O])[O];238.1241:[c]1[c][c][c]c([c]1)[C][C]N=C([C][C]c([c][c])[c][c])[O];283.144:[c]1[c][c][c]c([c]1)[C][C]N=C([C]([C]c2[c][c]c([c][c]2)[O])[N])[O] 310.131742436 CNP0248446 C18H18N2O3 85.0395:[C3H4N2O]+H+;91.0546:[C7H7]+;103.0533:[C8H8-H]+;107.0491:[C7H7O]+;113.0352:[C4H4N2O2]+H+;114.043:[C4H4N2O2+H]+H+;119.0501:[C8H8O-H]+;120.0808:[C8H8N+H]+H+;136.076:[C8H8NO+H]+H+;137.0798:[C8H8NO+2H]+H+;205.0977:[C11H11N2O2+H]+H+;238.1241:[C16H16NO]+;283.144:[C17H17N2O2+H]+H+ UHFFFAOYSA GRWVBLRIPRGGPD 270.9025988107624 85.0395_110.2;91.0546_279.1;103.0533_107.2;107.0491_763.9;113.0352_136.6;114.043_249.8;119.0501_142.5;120.0808_910.9;136.076_999.0;137.0798_69.0;205.0977_249.8;238.1241_92.6;283.144_235.1 13 16 479 479_CNP0248446 1.0 0.8311760323893413 InChI=1S/C18H18N2O3/c1-23-15-10-11(6-7-14(15)21)16-18(8-9-19-16)12-4-2-3-5-13(12)20-17(18)22/h2-7,10,16,19,21H,8-9H2,1H3,(H,20,22) 1224.0;1549.0;1349.0;808.0;1056.0;1056.0;1113.0;1920.0;2020.0;1213.0;1672.0;1213.0;1684.0;1213.0;1061.0;1728.0 2 85.0395:c([c])([c]O[C])[O];91.0546:[c]1[c][c]c([c][c]1)[C];103.0533:[c]1[c][c]c([c][c]1)[C][C];107.0491:[c]1[c][c][c]c([c]1)O[C];113.0352:[c]1[c][c]c2c([c]1)N=[C][C]2;114.043:[c]1[c][c]c2c([c]1)N=[C][C]2;119.0501:[c]1[c]c([c]c([c]1)O[C])[C];120.0808:[c][c]c([c])[C]1[C][C][C][N]1;121.0832:[c][c]c([c])[C]1[C][C][C][N]1;136.076:[c]1[c]c([c]c([c]1)O[C])[C][N];137.0798:[C]1[C]C2([c][c]N=C2[O])[C][N]1;205.0977:[c]1[c]c([c][c]c1[O])[C]2[C]([C][C][N]2)C(=[N])[O];209.1159:[c]1[c][c]c2c([c]1)N=[C]C32[C][C][N][C]3c([c])[c];238.1241:[c]1[c][c]c([c][c]1)[C]2[C][C][N][C]2c3[c][c]c([c][c]3)[O];283.144:[c]1[c][c]c(c([c]1)[N])[C]2[C][C][N][C]2c3[c][c]c(c([c]3)O[C])[O];284.1511:[c]1[c][c]c([c][c]1)C([C][C])([C]c2[c][c]c(c([c]2)O[C])[O])[C][O] 310.131742436 CNP0398376 C18H18N2O3 85.0395:[C4H5O2]+;91.0546:[C7H4+2H]+H+;103.0533:[C8H6]+H+;107.0491:[C7H5O+H]+H+;113.0352:[C8H3N]+;114.043:[C8H3N]+H+;119.0501:[C8H5O+H]+H+;120.0808:[C8H9N]+H+;121.0832:[C8H9N+H]+H+;136.076:[C8H7NO+2H]+H+;137.0798:[C7H7N2O+H]+H+;205.0977:[C11H10N2O2+2H]+H+;209.1159:[C14H11N2+H]+H+;238.1241:[C16H13NO+2H]+H+;283.144:[C17H17N2O2+H]+H+;284.1511:[C18H17O3+2H]+H+ UHFFFAOYSA AIOSPJIQOLXBIF 266.9937635151981 85.0395_110.2;91.0546_279.1;103.0533_107.2;107.0491_763.9;113.0352_136.6;114.043_249.8;119.0501_142.5;120.0808_910.9;121.0832_66.1;136.076_999.0;137.0798_69.0;205.0977_249.8;209.1159_69.0;238.1241_92.6;283.144_235.1;284.1511_83.7 16 16 479 479_CNP0398376 0.45955554055689724 0.8101473968041539 InChI=1S/C18H18N2O3/c1-13(21)19-15-6-8-16(9-7-15)20-18(22)12-5-14-3-10-17(23-2)11-4-14/h3-12H,1-2H3,(H,19,21)(H,20,22) 1172.0;808.0;348.0;865.0;708.0;405.0;853.0;448.0;1148.0;2067.0;2167.0 2 91.0546:[c]1[c]c([c][c][c]1)[C];103.0533:[c]1[c]c([c][c][c]1)[C]=[C];107.0491:[c]1[c][c][c][c]c1O[C];114.043:[c]1[c]c([c][c][c]1)N=[C][C];119.0501:[c]1[c]c([c][c]c1[O])[C]=[C];136.076:[c]1[c]c([c][c][c]1)N=C([C])[O];137.0798:[c]1[c]c([c][c]c1[N])N=[C][O];205.0977:[c]1[c]c([c][c]c1[N]C([C]=[C])=O)N=C([C])[O];238.1241:[c]1[c][c][c][c]c1[N][C][C]=[C]c2[c][c]c([c][c]2)O[C];283.144:[c]([c][c]N=C([C])[O])c([c])[N][C][C]=[C]c1[c][c]c([c][c]1)O[C];284.1511:[c]([c][c]N=C([C])[O])c([c])[N][C][C]=[C]c1[c][c]c([c][c]1)O[C] 310.131742436 CNP0108770 C18H18N2O3 91.0546:[C7H4+2H]+H+;103.0533:[C8H5+H]+H+;107.0491:[C7H7O]+;114.043:[C8H6N-2H]+;119.0501:[C8H6O]+H+;136.076:[C8H8NO+H]+H+;137.0798:[C7H6N2O+2H]+H+;205.0977:[C11H11N2O2+H]+H+;238.1241:[C16H14NO+H]+H+;283.144:[C17H17N2O2+H]+H+;284.1511:[C17H17N2O2+2H]+H+ UHFFFAOYSA NJZQPGSNWQZNIH 260.23885921371215 91.0546_279.1;103.0533_107.2;107.0491_763.9;114.043_249.8;119.0501_142.5;136.076_999.0;137.0798_69.0;205.0977_249.8;238.1241_92.6;283.144_235.1;284.1511_83.7 11 16 479 479_CNP0108770 0.44076230939499156 0.7932343170255242 InChI=1S/C18H18N2O3/c1-22-16-8-7-13(11-17(16)23-2)9-10-20-12-19-15-6-4-3-5-14(15)18(20)21/h3-8,11-12H,9-10H2,1-2H3 1101.0;1553.0;808.0;1553.0;1453.0;708.0;1834.0;1834.0;1772.0;710.0;753.0;653.0;753.0 2 85.0395:[n][c]n([C])c=O;91.0546:[c]1[c][c]c([c][c]1)[c];107.0491:[c]1[c][c][c]c([c]1)O[C];113.0352:[c]1[c][c]c(c([c]1)n[c])[c];114.043:[c]1[c][c]c(c([c]1)n[c])[c];119.0501:[c]1[c]c([C])[c]c([c]1)O[C];121.0832:[c][c]c([C][C]n[c][n])[c];136.076:[c][c]c([C][C][n])[c][c]O[C];137.0798:[C]([C])n1[c]n[c]c([c])c1=O;205.0977:[c]1[c]c([C][C]n[c][n])[c]c(c1O[C])O[C];209.1159:[c]1[c]c([C][C]nc=O)[c]c(c1O[C])O[C];283.144:[c]1[c][c][c]c([c]1)n[c]n[C][C]c2[c][c]c(c([c]2)O[C])O[C];284.1511:[c]1[c][c][c]c([c]1)n[c]n[C][C]c2[c][c]c(c([c]2)O[C])O[C] 310.131742436 CNP0230257 C18H18N2O3 85.0395:[C3H3N2O+H]+H+;91.0546:[C7H4+2H]+H+;107.0491:[C7H5O+H]+H+;113.0352:[C8H5N-2H]+;114.043:[C8H5N-H]+;119.0501:[C8H7O]+;121.0832:[C7H8N2]+H+;136.076:[C8H10NO]+;137.0798:[C7H6N2O+2H]+H+;205.0977:[C11H14N2O2-H]+;209.1159:[C11H13NO3+H]+H+;283.144:[C17H18N2O2]+H+;284.1511:[C17H18N2O2+H]+H+ UHFFFAOYSA DGDNNUVSGKDIOM 254.80597057549176 85.0395_110.2;91.0546_279.1;107.0491_763.9;113.0352_136.6;114.043_249.8;119.0501_142.5;121.0832_66.1;136.076_999.0;137.0798_69.0;205.0977_249.8;209.1159_69.0;283.144_235.1;284.1511_83.7 13 16 479 479_CNP0230257 0.4350783810357281 0.78890004379572 InChI=1S/C15H22N2O3S/c1-2-21(19,20)7-6-16-9-12-8-13(11-16)14-4-3-5-15(18)17(14)10-12/h3-5,12-13H,2,6-11H2,1H3 1406.0;927.0;1132.0;1349.0;1322.0;1375.0;1570.0;1263.0;1375.0;653.0;753.0 2 91.0546:[c]([c][c])[c][C]([C])[C];107.0491:[C]([C])S([C][C])=O;119.0501:[C]([C])S([C][C][N])=O;120.0808:[c]([c][c])c1[C][C][C][C]n1;121.0832:[C]12[C][C]([C][N][C]1)[c]n[C]2;136.076:[C]([C])S([C][C][N][C])=O;137.0798:[c][c][c]c(n[C][C]([C])[C])=O;205.0977:[C]([C])S([C][C][N][C][C]([C])[C][n])(=O)=O;238.1241:[C]([C])S([C][C]N1[C][C]2[C][C]([C]1)c([c])n[C]2)=O;283.144:[C]([C])S([C][C]N1[C][C]2[C][C]([C]1)c([c][c][c])n[C]2)(=O)=O;284.1511:[C]([C])S([C][C]N1[C][C]2[C][C]([C]1)c([c][c][c])n[C]2)(=O)=O 310.135113564 CNP0368103 C15H22N2O3S 91.0546:[C7H8-H]+;107.0491:[C4H9OS+H]+H+;119.0501:[C4H9NOS]+;120.0808:[C8H9N]+H+;121.0832:[C7H10N2-H]+;136.076:[C5H11NOS+2H]+H+;137.0798:[C8H10NO]+H+;205.0977:[C8H16N2O2S]+H+;238.1241:[C12H20N2OS-2H]+;283.144:[C14H22N2O2S]+H+;284.1511:[C14H22N2O2S+H]+H+ UHFFFAOYSA ZELKQJIDYHTNBE 253.41369760727108 91.0546_279.1;107.0491_763.9;119.0501_142.5;120.0808_910.9;121.0832_66.1;136.076_999.0;137.0798_69.0;205.0977_249.8;238.1241_92.6;283.144_235.1;284.1511_83.7 11 16 479 479_CNP0368103 0.4396124405674785 0.7785411274112751 InChI=1S/C18H18N2O3/c1-21-14-3-4-16-15(7-14)13(10-20-16)9-19-8-12-2-5-17-18(6-12)23-11-22-17/h2-7,10,19-20H,8-9,11H2,1H3 1324.0;1125.0;1125.0;808.0;708.0;1025.0;1168.0;1268.0;1125.0;1225.0;1225.0;1584.0;2045.0;2044.0;2144.0 2 85.0395:c1([c])[c]O[C]O1;91.0546:[c]1[c]c([c][c][c]1)[C];107.0491:[c]1[c]c([c][c]c1[O])[C];113.0352:[c]1[c][c][c]c2[c][c]nc12;114.043:[c]1[c][c][c]c2[c][c]nc12;119.0501:[c]1[c]c([c]c([c]1)O[C])[C];120.0808:[c]1[c]c([c][c][c]1)[C][N][C];121.0832:[c]1[c]c([c][c][c]1)[C][N][C];136.076:[c]1[c]c([c]c([c]1)O[C])[C][N];137.0798:[c]1[c]c([c]c([c]1)O[C])[C][N];205.0977:[c]1[c]c([c]c2c1O[C]O2)[C][N][C][c][c][n];209.1159:[c]1[c][c][c]c2c([C][N][C]c([c][c])[c])[c]nc12;238.1241:[c]1[c]c([c]c([c][C][N][C]c2[c][c][c][c][c]2)[c]1)O[C];283.144:[c]1[c]c([c]c([c]1)O[C])[C][N][C]c2[c]nc([c])c2[c][c]O[C];284.1511:[c]1[c]c([c]c([c]1)O[C])[C][N][C]c2[c]nc([c])c2[c][c]O[C] 310.131742436 CNP0368187 C18H18N2O3 85.0395:[C4H3O2+H]+H+;91.0546:[C7H5+H]+H+;107.0491:[C7H5O+H]+H+;113.0352:[C8H4N-H]+;114.043:[C8H4N]+;119.0501:[C8H7O]+;120.0808:[C8H8N+H]+H+;121.0832:[C8H8N+2H]+H+;136.076:[C8H8NO+H]+H+;137.0798:[C8H8NO+2H]+H+;205.0977:[C11H12N2O2]+H+;209.1159:[C14H12N2]+H+;238.1241:[C16H14NO+H]+H+;283.144:[C17H17N2O2+H]+H+;284.1511:[C17H17N2O2+2H]+H+ UHFFFAOYSA QYYGQZJCBVVOBB 250.08616413223623 85.0395_110.2;91.0546_279.1;107.0491_763.9;113.0352_136.6;114.043_249.8;119.0501_142.5;120.0808_910.9;121.0832_66.1;136.076_999.0;137.0798_69.0;205.0977_249.8;209.1159_69.0;238.1241_92.6;283.144_235.1;284.1511_83.7 15 16 479 479_CNP0368187 0.4297387943627459 0.7648437265291116 InChI=1S/C18H18N2O3/c21-17(7-6-15-3-2-8-23-15)19-10-13-9-14(12-19)16-4-1-5-18(22)20(16)11-13/h1-8,13-14H,9-12H2 1860.0;1406.0;1148.0;1363.0;1349.0;1322.0;1044.0;1044.0;796.0;653.0;753.0 2 85.0395:[C](=[C][c]o)[C]=O;91.0546:[c]([c][c])[c][C]([C])[C];107.0491:[c]1[c][c]oc1[C]=[C][C];119.0501:[c]([c][c]c=O)[c][C]([C])[C];120.0808:[c]([c][c])c1[C][C][C][C]n1;121.0832:[C]12[C][C]([C][N][C]1)[c]n[C]2;136.076:[C](=[C])C(N1[C][C][C][C][C]1)=O;137.0798:[C](=[C])C(N1[C][C][C][C][C]1)=O;205.0977:[c]1[c][c]oc1[C]=[C]C(N2[C][C][C][C][C]2)=O;283.144:[c]1[c][c]oc1[C]=[C]C(N2[C][C]3[C][C]([C]2)c([c][c][c])n[C]3)=O;284.1511:[c]1[c][c]oc1[C]=[C]C(N2[C][C]3[C][C]([C]2)c([c][c][c])n[C]3)=O 310.131742436 CNP0362050 C18H18N2O3 85.0395:[C4H2O2+2H]+H+;91.0546:[C7H8-H]+;107.0491:[C7H5O+H]+H+;119.0501:[C8H8O-H]+;120.0808:[C8H9N]+H+;121.0832:[C7H10N2-H]+;136.076:[C8H10NO]+;137.0798:[C8H10NO]+H+;205.0977:[C12H13NO2+H]+H+;283.144:[C17H18N2O2]+H+;284.1511:[C17H18N2O2+H]+H+ UHFFFAOYSA TXQCXCNVHIUDLG 245.68622901693664 85.0395_110.2;91.0546_279.1;107.0491_763.9;119.0501_142.5;120.0808_910.9;121.0832_66.1;136.076_999.0;137.0798_69.0;205.0977_249.8;283.144_235.1;284.1511_83.7 11 16 479 479_CNP0362050 0.43271147992638587 0.742768178924432 InChI=1S/C18H18N2O3/c21-17-8-4-7-16-14-9-13(11-20(16)17)10-19(12-14)18(22)23-15-5-2-1-3-6-15/h1-8,13-14H,9-12H2 1729.0;1406.0;1148.0;1363.0;1349.0;1322.0;1570.0;1570.0;796.0;653.0;753.0 2 85.0395:[c]([c])[c]O[C]=O;91.0546:[c]([c][c])[c][C]([C])[C];107.0491:[c]1[c][c][c]c([c]1)O[C];119.0501:[c]([c][c]c=O)[c][C]([C])[C];120.0808:[c]([c][c])c1[C][C][C][C]n1;121.0832:[C]12[C][C]([C][N][C]1)[c]n[C]2;136.076:[c][c][c]c(n[C][C]([C])[C])=O;137.0798:[c][c][c]c(n[C][C]([C])[C])=O;205.0977:[c]1[c][c][c]c([c]1)OC(N2[C][C][C][C][C]2)=O;283.144:[c]1[c][c][c]c([c]1)OC(N2[C][C]3[C][C]([C]2)c([c][c][c])n[C]3)=O;284.1511:[c]1[c][c][c]c([c]1)OC(N2[C][C]3[C][C]([C]2)c([c][c][c])n[C]3)=O 310.131742436 CNP0382148 C18H18N2O3 85.0395:[C4H2O2+2H]+H+;91.0546:[C7H8-H]+;107.0491:[C7H5O+H]+H+;119.0501:[C8H8O-H]+;120.0808:[C8H9N]+H+;121.0832:[C7H10N2-H]+;136.076:[C8H10NO]+;137.0798:[C8H10NO]+H+;205.0977:[C12H13NO2+H]+H+;283.144:[C17H18N2O2]+H+;284.1511:[C17H18N2O2+H]+H+ UHFFFAOYSA NNZXKQPJBRHBKO 238.59503135608853 85.0395_110.2;91.0546_279.1;107.0491_763.9;119.0501_142.5;120.0808_910.9;121.0832_66.1;136.076_999.0;137.0798_69.0;205.0977_249.8;283.144_235.1;284.1511_83.7 11 16 479 479_CNP0382148 0.4331148086334731 0.7419733036443609 InChI=1S/C15H22N2O3S/c1-11(12-7-5-4-6-8-12)16-15(19)17-13(9-10-21-3)14(18)20-2/h4-8,11,13H,9-10H2,1-3H3,(H2,16,17,19) 753.0;653.0;653.0;1161.0;613.0;713.0;853.0;1529.0;808.0;720.0;2067.0;2167.0 2 85.0395:[C]([C])C(=O)O[C];91.0546:[c]1[c][c][c]c([c]1)[C];103.0533:[C]([C][C][N])S[C];119.0501:C([C][N][C][O])(=O)O[C];120.0808:[c]1[c][c][c]c([c]1)[C]([C])[N];121.0832:[c]1[c][c][c]c([c]1)[C]([C])[N];136.076:[c]1[c][c][c]c([c]1)[C]N=[C][O];137.0798:[c]([c])c([c])[C]([C])N=C([N])[O];205.0977:[c]1[c][c][c]c([c]1)[C]([C])N=C([N][C][C]=O)[O];238.1241:[c]1[c][c][c]c([c]1)[C]([C])N=C([N][C][C][C][S])[O];283.144:[c]([c])c([c][c])[C]([C])N=C([N][C]([C][C]S[C])[C]O[C])[O];284.1511:[c]([c])c([c][c])[C]([C])N=C([N][C]([C][C]S[C])[C]O[C])[O] 310.135113564 CNP0378055 C15H22N2O3S 85.0395:[C4H6O2-H]+;91.0546:[C7H6]+H+;103.0533:[C4H9NS]+;119.0501:[C4H6NO3+2H]+H+;120.0808:[C8H9N]+H+;121.0832:[C8H9N+H]+H+;136.076:[C8H7NO+2H]+H+;137.0798:[C7H9N2O]+;205.0977:[C11H11N2O2+H]+H+;238.1241:[C12H16N2OS+H]+H+;283.144:[C14H21N2O2S+H]+H+;284.1511:[C14H21N2O2S+2H]+H+ UHFFFAOYSA HTPMWHOCBCQXOD 238.33969826865425 85.0395_110.2;91.0546_279.1;103.0533_107.2;119.0501_142.5;120.0808_910.9;121.0832_66.1;136.076_999.0;137.0798_69.0;205.0977_249.8;238.1241_92.6;283.144_235.1;284.1511_83.7 12 16 479 479_CNP0378055 0.432080565276585 0.7300933480522968 InChI=1S/C18H18N2O3/c1-22-17-9-12-6-8-20-15(13(12)10-18(17)23-2)11-16(21)14-5-3-4-7-19-14/h3-5,7,9-11,20H,6,8H2,1-2H3 1324.0;1256.0;1596.0;1496.0;1056.0;1672.0;1772.0;1772.0;1936.0;348.0;1967.0;1596.0;2036.0 2 85.0395:[c]([c]O[C])O[C];107.0491:[c]1[c][c]c([c][c]1)O[C];113.0352:[c]1[c][c]c([C][C]=[C])n[c]1;114.043:[c]1[c][c]c([C][C]=[C])n[c]1;119.0501:c1([C])[c][c]c([c][c]1)O[C];120.0808:[C]1[C]c([c])c([c])C(=[C])[N]1;121.0832:[C]1[C]c([c])c([c])C(=[C])[N]1;136.076:[C]1[C][c]c([c])C(=[C][C]=O)[N]1;137.0798:[C]1[C][c]c([c][c]O[C])[C][N]1;205.0977:[C]1[C]c2[c]c(c([c]c2C(=[C])[N]1)O[C])O[C];209.1159:[c]1[c][c]c([C][C]=C2c([c])c([C][C][N]2)[c])n[c]1;283.144:[c]1[c][c]c([C][C]=C(c2[c]c(c([c]c2[C])O[C])O[C])[N])n[c]1;284.1511:[c]([c][c][c]C([C]=[C]c1[c]c(c([c]c1[C][C])O[C])O[C])=O)[c] 310.131742436 CNP0333162 C18H18N2O3 85.0395:[C4H6O2-H]+;107.0491:[C7H4O+2H]+H+;113.0352:[C8H5N-2H]+;114.043:[C8H5N-H]+;119.0501:[C8H6O]+H+;120.0808:[C8H8N+H]+H+;121.0832:[C8H8N+2H]+H+;136.076:[C8H7NO+2H]+H+;137.0798:[C8H9NO+H]+H+;205.0977:[C12H14NO2]+H+;209.1159:[C14H12N2]+H+;283.144:[C17H16N2O2+2H]+H+;284.1511:[C18H17O3+2H]+H+ UHFFFAOYSA SABSPMARENUWEN 234.52357036034508 85.0395_110.2;107.0491_763.9;113.0352_136.6;114.043_249.8;119.0501_142.5;120.0808_910.9;121.0832_66.1;136.076_999.0;137.0798_69.0;205.0977_249.8;209.1159_69.0;283.144_235.1;284.1511_83.7 13 16 479 479_CNP0333162 0.42160614335258906 0.7300933480522968 InChI=1S/C18H18N2O3/c1-22-17-9-13-5-8-20-15(14(13)10-18(17)23-2)11-16(21)12-3-6-19-7-4-12/h3-4,6-7,9-11,20H,5,8H2,1-2H3 1324.0;1256.0;1596.0;1496.0;1056.0;1672.0;1772.0;1772.0;1936.0;348.0;1967.0;1596.0;2036.0 2 85.0395:[c]([c]O[C])O[C];107.0491:[c]1[c][c]c([c][c]1)O[C];113.0352:[c]1[c]c([c][c]n1)[C][C]=[C];114.043:[c]1[c]c([c][c]n1)[C][C]=[C];119.0501:c1([C])[c][c]c([c][c]1)O[C];120.0808:[C]1[C]c([c])c([c])C(=[C])[N]1;121.0832:[C]1[C]c([c])c([c])C(=[C])[N]1;136.076:[C]1[C][c]c([c])C(=[C][C]=O)[N]1;137.0798:[C]1[C][c]c([c][c]O[C])[C][N]1;205.0977:[C]1[C]c2[c]c(c([c]c2C(=[C])[N]1)O[C])O[C];209.1159:[c]1[c]c([c][c]n1)[C][C]=C2c([c])c([C][C][N]2)[c];283.144:[c]1[c]c([c][c]n1)[C][C]=C(c2[c]c(c([c]c2[C])O[C])O[C])[N];284.1511:[c][c]c([c][c])C([C]=[C]c1[c]c(c([c]c1[C][C])O[C])O[C])=O 310.131742436 CNP0390563 C18H18N2O3 85.0395:[C4H6O2-H]+;107.0491:[C7H4O+2H]+H+;113.0352:[C8H5N-2H]+;114.043:[C8H5N-H]+;119.0501:[C8H6O]+H+;120.0808:[C8H8N+H]+H+;121.0832:[C8H8N+2H]+H+;136.076:[C8H7NO+2H]+H+;137.0798:[C8H9NO+H]+H+;205.0977:[C12H14NO2]+H+;209.1159:[C14H12N2]+H+;283.144:[C17H16N2O2+2H]+H+;284.1511:[C18H17O3+2H]+H+ UHFFFAOYSA YDMBAGXVOSTTMV 234.52357036034508 85.0395_110.2;107.0491_763.9;113.0352_136.6;114.043_249.8;119.0501_142.5;120.0808_910.9;121.0832_66.1;136.076_999.0;137.0798_69.0;205.0977_249.8;209.1159_69.0;283.144_235.1;284.1511_83.7 13 16 479 479_CNP0390563 0.42203781480698654 0.7300933480522968 InChI=1S/C18H18N2O3/c1-22-17-8-12-5-7-20-15(14(12)9-18(17)23-2)10-16(21)13-4-3-6-19-11-13/h3-4,6,8-11,20H,5,7H2,1-2H3 1324.0;1256.0;1596.0;1496.0;1056.0;1672.0;1772.0;1772.0;1936.0;348.0;1967.0;1596.0;2036.0 2 85.0395:[c]([c]O[C])O[C];107.0491:[c]1[c][c]c([c][c]1)O[C];113.0352:[c]1[c][c]n[c]c1[C][C]=[C];114.043:[c]1[c][c]n[c]c1[C][C]=[C];119.0501:c1([C])[c][c]c([c][c]1)O[C];120.0808:[C]1[C]c([c])c([c])C(=[C])[N]1;121.0832:[C]1[C]c([c])c([c])C(=[C])[N]1;136.076:[C]1[C][c]c([c])C(=[C][C]=O)[N]1;137.0798:[C]1[C][c]c([c][c]O[C])[C][N]1;205.0977:[C]1[C]c2[c]c(c([c]c2C(=[C])[N]1)O[C])O[C];209.1159:[c]1[c][c]n[c]c1[C][C]=C2c([c])c([C][C][N]2)[c];283.144:[c]1[c][c]n[c]c1[C][C]=C(c2[c]c(c([c]c2[C])O[C])O[C])[N];284.1511:[c]([c][c])c([c])C([C]=[C]c1[c]c(c([c]c1[C][C])O[C])O[C])=O 310.131742436 CNP0390997 C18H18N2O3 85.0395:[C4H6O2-H]+;107.0491:[C7H4O+2H]+H+;113.0352:[C8H5N-2H]+;114.043:[C8H5N-H]+;119.0501:[C8H6O]+H+;120.0808:[C8H8N+H]+H+;121.0832:[C8H8N+2H]+H+;136.076:[C8H7NO+2H]+H+;137.0798:[C8H9NO+H]+H+;205.0977:[C12H14NO2]+H+;209.1159:[C14H12N2]+H+;283.144:[C17H16N2O2+2H]+H+;284.1511:[C18H17O3+2H]+H+ UHFFFAOYSA RXTQIQWABCWERU 234.52357036034508 85.0395_110.2;107.0491_763.9;113.0352_136.6;114.043_249.8;119.0501_142.5;120.0808_910.9;121.0832_66.1;136.076_999.0;137.0798_69.0;205.0977_249.8;209.1159_69.0;283.144_235.1;284.1511_83.7 13 16 479 479_CNP0390997 0.42251273440201875 0.7294538164400173 InChI=1S/C18H18N2O3/c1-2-14(20-15-6-4-3-5-12(15)18(22)23)13-10-19-9-11-7-8-16(21)17(11)13/h3-6,9-10,14,20H,2,7-8H2,1H3,(H,22,23) 1324.0;1148.0;1291.0;1574.0;1101.0;1201.0;1325.0;1044.0;1573.0;696.0;796.0 2 85.0395:[c]([c])[c]C(=O)[O];107.0491:[c]1[c][c]c([c][c]1)[C][O];114.043:[C]1[C]c2[c]n[c][c]c2[C]1;119.0501:[C]1[C]c([c])c([c][c])C1=O;120.0808:[C]([C])[C]c1[c]n[c][c][c]1;121.0832:[C]([C])[C]c1[c]n[c][c][c]1;205.0977:[C]([C])[C]([c][c])[N]c1[c][c][c][c]c1C(=O)[O];209.1159:[C]([C])[C](c1[c]n[c][c][c]1)[N]c2[c][c][c][c][c]2;238.1241:[C]([C])[C](c([c])c1[c][C][C]C1=O)[N]c2[c][c][c][c][c]2;283.144:[C]([C])[C](c1[c]n[c]c([C][C])[c]1)[N]c2[c][c][c][c]c2C(=O)[O];284.1511:[C]([C])[C](c1[c]n[c]c([C][C])[c]1)[N]c2[c][c][c][c]c2C(=O)[O] 310.131742436 CNP0081061 C18H18N2O3 85.0395:[C4H3O2+H]+H+;107.0491:[C7H5O+H]+H+;114.043:[C8H6N-2H]+;119.0501:[C8H6O]+H+;120.0808:[C8H8N+H]+H+;121.0832:[C8H8N+2H]+H+;205.0977:[C12H13NO2+H]+H+;209.1159:[C14H12N2]+H+;238.1241:[C16H15NO]+H+;283.144:[C17H18N2O2]+H+;284.1511:[C17H18N2O2+H]+H+ UHFFFAOYSA WXQHJOFWABIYHV 234.31813740102524 85.0395_110.2;107.0491_763.9;114.043_249.8;119.0501_142.5;120.0808_910.9;121.0832_66.1;205.0977_249.8;209.1159_69.0;238.1241_92.6;283.144_235.1;284.1511_83.7 11 16 479 479_CNP0081061 0.4177727383747237 0.7242245905472438 InChI=1S/C15H22N2O3S/c1-20-14(18)13(9-11-21-2)17-15(19)16-10-8-12-6-4-3-5-7-12/h3-7,13H,8-11H2,1-2H3,(H2,16,17,19) 753.0;348.0;653.0;1161.0;613.0;713.0;1529.0;1529.0;808.0;720.0;2067.0;2167.0 2 85.0395:[C]([C])C(=O)O[C];91.0546:[c]1[c][c][c]c([c]1)[C];103.0533:[C]([C][C][N])S[C];119.0501:C([C][N][C][O])(=O)O[C];120.0808:[c]1[c][c][c]c([c]1)[C][C][N];121.0832:[c]1[c][c][c]c([c]1)[C][C][N];136.076:[c]([c])c([c][c])[C][C]N=[C][O];137.0798:[c]([c])c([c])[C][C]N=C([N])[O];205.0977:[c]1[c][c][c]c([c]1)[C][C]N=C([N][C][C]=O)[O];238.1241:[c]1[c][c][c]c([c]1)[C][C]N=C([N][C][C][C][S])[O];283.144:[c]([c])c([c][c])[C][C]N=C([N][C]([C][C]S[C])[C]O[C])[O];284.1511:[c]([c])c([c][c])[C][C]N=C([N][C]([C][C]S[C])[C]O[C])[O] 310.135113564 CNP0377644 C15H22N2O3S 85.0395:[C4H6O2-H]+;91.0546:[C7H7]+;103.0533:[C4H9NS]+;119.0501:[C4H6NO3+2H]+H+;120.0808:[C8H9N]+H+;121.0832:[C8H9N+H]+H+;136.076:[C8H9NO]+H+;137.0798:[C7H9N2O]+;205.0977:[C11H11N2O2+H]+H+;238.1241:[C12H16N2OS+H]+H+;283.144:[C14H21N2O2S+H]+H+;284.1511:[C14H21N2O2S+2H]+H+ UHFFFAOYSA KVNSXYKPQJVOPP 232.6383840792539 85.0395_110.2;91.0546_279.1;103.0533_107.2;119.0501_142.5;120.0808_910.9;121.0832_66.1;136.076_999.0;137.0798_69.0;205.0977_249.8;238.1241_92.6;283.144_235.1;284.1511_83.7 12 16 479 479_CNP0377644 0.44636146131167725 0.6870681214896907 InChI=1S/C18H18N2O3/c1-18-11-14(12-7-3-2-4-8-12)16(20(21)22)17(23-18)13-9-5-6-10-15(13)19-18/h2-10,14,16-17,19H,11H2,1H3 696.0;796.0;1725.0;1768.0;1932.0;1503.0;1932.0;1303.0;2032.0;1144.0;1503.0;2031.0 2 91.0546:[c]1[c][c][c]c([c]1)[C];103.0533:[c]1[c][c][c]c([c]1)[C][C];107.0491:[c]1[c][c]c([c][c]1)[C][O];120.0808:[c]1[c][c][c]c([c]1)[N][C][C];121.0832:[c]([c][c])[c][c][N][C]([C])[C];136.076:[c]1[c][c][c]c([c]1)[C][C]N=O;137.0798:[c]([c][c])[c][c][N]C([C])([C])[O];205.0977:[c]1[c][c]c2c([c]1)[N]C([C])([C])O[C]2[C]N=O;209.1159:[c]1[c][c][c]c([c]1)[C][C][C]([C])[N][c][c][c][c][c];238.1241:[c]1[c][c][c]c([c]1)[C][C][C]2[N]c3[c][c][c][c]c3[C]O2;283.144:[c]1[c][c][c]c([c]1)[C][C]([C]2c3[c][c][c][c]c3[N][C]([C])O2)N=O;284.1511:[c]1[c][c]c2c([c]1)[N]C3([C])[C][C](c([c][c])[c][c])[C]([C]2O3)N=O 310.131742436 CNP0059371 C18H18N2O3 91.0546:[C7H6]+H+;103.0533:[C8H8-H]+;107.0491:[C7H5O+H]+H+;120.0808:[C8H8N+H]+H+;121.0832:[C8H10N]+H+;136.076:[C8H7NO+2H]+H+;137.0798:[C8H10NO]+H+;205.0977:[C11H12N2O2]+H+;209.1159:[C15H16N-H]+;238.1241:[C16H14NO+H]+H+;283.144:[C17H16N2O2+2H]+H+;284.1511:[C17H17N2O2+2H]+H+ UHFFFAOYSA YIKIVCPEROTXPQ 220.70283116864604 91.0546_279.1;103.0533_107.2;107.0491_763.9;120.0808_910.9;121.0832_66.1;136.076_999.0;137.0798_69.0;205.0977_249.8;209.1159_69.0;238.1241_92.6;283.144_235.1;284.1511_83.7 12 16 479 479_CNP0059371 0.4139810143745447 0.6541182542136121 InChI=1S/C18H18N2O3/c1-9-6-7-12-11(8-9)14-10-4-3-5-13(22-2)16(10)23-18(21)15(14)17(19)20-12/h3-5,9H,6-8H2,1-2H3,(H2,19,20) 2032.0;708.0;1392.0;1529.0;1572.0;708.0;2032.0;708.0;808.0 2 85.0395:c([c])([c]O[C])o;107.0491:[c]1[c][c]c([c][c]1)O[C];119.0501:c1([C])c([C])nc([c][c]1)[N];120.0808:[C]1[C][C]([C])[C][c]c1n[c];121.0832:[C]1[C][C][C][c]c1n[c][N];205.0977:[C]1[C][C]([C])[C]c2c1nc(c([c]2)c(=O)o)[N];209.1159:[c]([c])c(c1c2[C][C]([C])[C][C]c2nc([c]1)[N])[c];283.144:[c]1[c][c]c(c(c1c2c3[C][C]([C])[C][C]c3nc([c]2)[N])o)O[C];284.1511:[c]1[c][c]c(c(c1c2c3[C][C]([C])[C][C]c3nc([c]2)[N])o)O[C] 310.131742436 CNP0375464 C18H18N2O3 85.0395:[C4H3O2+H]+H+;107.0491:[C7H6O]+H+;119.0501:[C7H6N2]+H+;120.0808:[C8H9N]+H+;121.0832:[C7H9N2]+;205.0977:[C11H12N2O2]+H+;209.1159:[C14H14N2-H]+;283.144:[C17H18N2O2]+H+;284.1511:[C17H18N2O2+H]+H+ UHFFFAOYSA UIZDRDNLLBBVDN 210.11854008162203 85.0395_110.2;107.0491_763.9;119.0501_142.5;120.0808_910.9;121.0832_66.1;205.0977_249.8;209.1159_69.0;283.144_235.1;284.1511_83.7 9 16 479 479_CNP0375464 0.4018424804589282 0.6479964145298345 InChI=1S/C15H22N2O3S/c18-14-11(17-10-4-1-2-5-10)9-20-12(14)8-16-15(19)13-6-3-7-21-13/h3,6-7,10-12,14,17-18H,1-2,4-5,8-9H2,(H,16,19) 753.0;1213.0;753.0;1248.0;1256.0;1268.0;1168.0;1168.0;1068.0;708.0;1285.0;1616.0;2128.0 2 85.0395:[C]1[C]O[C][C]1[O];91.0546:[C]([C][N])([C][O])[O];103.0533:[C]1([C]O[C][C]1[O])[N];113.0352:[c]1[c][c]sc1[C][N];119.0501:[C]([C][N][C]=O)([C][O])[O];120.0808:[C]1[C][C][C]([C]1)[N][C]([C])[C];121.0832:[C]1[C][C][C]([C]1)[N][C]([C])[C];136.076:[C]1[C][C][C]([C]1)[N][C]([C][O])[C];137.0798:[C]1[C][C][C]([C]1)[N][C]([C][O])[C];209.1159:[C]1[C][C][C]([C]1)[N][C]2[C]O[C]([C][N][C]=O)[C]2;238.1241:[C]1[C][C][C]([C]1)[N][C]2[C]O[C]([C][N]C([c])=O)[C]2[O];283.144:[C]([C])[C]([C])[N][C]([C])[C]([C][C][N]C(c1[c][c][c]s1)=O)[O];284.1511:[C]1[C][C][C]([C]1)[N][C]2[C]O[C]([C][N][C]c([c][c])s)[C]2[O] 310.135113564 CNP0276914 C15H22N2O3S 85.0395:[C4H6O2-H]+;91.0546:[C3H6NO2+2H]+H+;103.0533:[C4H7NO2+H]+H+;113.0352:[C5H4NS+2H]+H+;119.0501:[C4H6NO3+2H]+H+;120.0808:[C8H12N-2H]+;121.0832:[C8H12N-H]+;136.076:[C8H11NO-H]+;137.0798:[C8H11NO]+;209.1159:[C11H17N2O2]+;238.1241:[C12H19N2O3-H]+;283.144:[C14H20N2O2S+2H]+H+;284.1511:[C14H21N2O2S+2H]+H+ UHFFFAOYSA LWVLDTIPAXVRJG 208.15205770831557 85.0395_110.2;91.0546_279.1;103.0533_107.2;113.0352_136.6;119.0501_142.5;120.0808_910.9;121.0832_66.1;136.076_999.0;137.0798_69.0;209.1159_69.0;238.1241_92.6;283.144_235.1;284.1511_83.7 13 16 479 479_CNP0276914 0.4018307529679388 0.6411469515546475 InChI=1S/C15H19FN2O4/c16-10-3-1-9(2-4-10)15(20)17-5-13-14(19)12(8-22-13)18-11-6-21-7-11/h1-4,11-14,18-19H,5-8H2,(H,17,20) 753.0;1213.0;753.0;989.0;1529.0;1629.0;1256.0;1032.0;2132.0;1380.0;865.0;1628.0;2144.0 2 85.0395:[C]1[C]O[C][C]1[O];91.0546:[C]([C][N])([C][O])[O];103.0533:[C]1([C]O[C][C]1[O])[N];107.0491:[c]1[c]c([c][c][c]1)[C]=O;113.0352:[c]([c][c]C([N])=O)[c]F;114.043:[c]([c][c]C([N])=O)[c]F;119.0501:[C]([C][N][C]=O)([C][O])[O];136.076:[c]1[c]c([c][c][c]1)C([N][C])=O;137.0798:[c][c]c([c][c])C([N][C][C])=O;209.1159:[c]1[c]c([c][c][c]1)C([N][C][C]([C][O])O[C])=O;238.1241:[c]1[c]c([c][c]c1F)C([N][C][C]2[C][C]([C]O2)[N])=O;283.144:[c]1[c]c([c][c]c1F)C([N][C][C][C]([C]([C])[N][C][C][O])[O])=O;284.1511:[c]([c][c]C([N][C][C]1[C]([C]([C]O1)[N][C]([C])[C])[O])=O)c([c])F 310.132885308 CNP0291691 C15H19FN2O4 85.0395:[C4H6O2-H]+;91.0546:[C3H6NO2+2H]+H+;103.0533:[C4H7NO2+H]+H+;107.0491:[C7H4O+2H]+H+;113.0352:[C5H3FNO]+H+;114.043:[C5H3FNO+H]+H+;119.0501:[C4H6NO3+2H]+H+;136.076:[C8H7NO+2H]+H+;137.0798:[C8H8NO+2H]+H+;209.1159:[C11H12NO3+2H]+H+;238.1241:[C12H12FN2O2+2H]+H+;283.144:[C14H17FN2O3+2H]+H+;284.1511:[C14H18FN2O3+2H]+H+ UHFFFAOYSA XMSZYHSAQPBRBR 205.95184520634277 85.0395_110.2;91.0546_279.1;103.0533_107.2;107.0491_763.9;113.0352_136.6;114.043_249.8;119.0501_142.5;136.076_999.0;137.0798_69.0;209.1159_69.0;238.1241_92.6;283.144_235.1;284.1511_83.7 13 16 479 479_CNP0291691 0.40514585026708594 0.6360761178906257 InChI=1S/C15H22N2O3S/c1-21-11-9-13(14(18)19)17-15(20)16-10-5-8-12-6-3-2-4-7-12/h2-4,6-7,13H,5,8-11H2,1H3,(H,18,19)(H2,16,17,20) 677.0;348.0;653.0;853.0;1837.0;1837.0;1529.0;1529.0;1191.0;1496.0;2067.0;2167.0 2 85.0395:[C][C][C]C(=O)[O];91.0546:[c]1[c][c][c]c([c]1)[C];103.0533:[C]([C][C][N])S[C];119.0501:C([C][N]C(=[N])[O])(=O)[O];120.0808:[c]([c])c([c][c])[C][C][C][N];121.0832:[c]([c])c([c][c])[C][C][C][N];136.076:[c]([c])c([c])[C][C][C]N=[C][O];137.0798:[c]([c])c([c])[C][C][C]N=[C][O];205.0977:[C]([C])N=C([N][C]([C][C]S[C])[C][O])[O];238.1241:[c]([c])c([c])[C][C][C]N=C([N][C]([C][C])C(=O)[O])[O];283.144:[c]([c])c([c][c])[C][C][C]N=C([N][C]([C][C]S[C])[C][O])[O];284.1511:[c]([c])c([c][c])[C][C][C]N=C([N][C]([C][C]S[C])[C][O])[O] 310.135113564 CNP0154981 C15H22N2O3S 85.0395:[C4H6O2-H]+;91.0546:[C7H7]+;103.0533:[C4H9NS]+;119.0501:[C3H4N2O3+2H]+H+;120.0808:[C8H10N]+;121.0832:[C8H10N]+H+;136.076:[C8H10NO]+;137.0798:[C8H10NO]+H+;205.0977:[C8H15N2O2S+H]+H+;238.1241:[C12H17N2O3]+H+;283.144:[C14H21N2O2S+H]+H+;284.1511:[C14H21N2O2S+2H]+H+ UHFFFAOYSA HYOMPMWOJFOEAJ 204.322971283902 85.0395_110.2;91.0546_279.1;103.0533_107.2;119.0501_142.5;120.0808_910.9;121.0832_66.1;136.076_999.0;137.0798_69.0;205.0977_249.8;238.1241_92.6;283.144_235.1;284.1511_83.7 12 16 479 479_CNP0154981 0.42464782186857136 0.6220443082335275 InChI=1S/C18H18N2O3/c21-17(15-10-13-8-4-5-9-14(13)11-19-15)20-16(18(22)23)12-6-2-1-3-7-12/h1-9,15-16,19H,10-11H2,(H,20,21)(H,22,23) 958.0;653.0;753.0;765.0;653.0;753.0;1556.0;1529.0;1213.0;1596.0;2167.0 2 85.0395:[C]([C])(C(=[N])[O])[N];91.0546:[c]1[c][c][c]c([c]1)[C];103.0533:[c]1[c][c]c([C])c([c]1)[C];119.0501:[c]1[c][c][c]c([c]1)[C][C]=O;120.0808:[c]1[c][c]c([C])c([c]1)[C][N];121.0832:[c]1[c][c]c([C])c([c]1)[C][N];136.076:[c]1[c][c][c]c([c]1)[C]([C][O])[N];137.0798:c1([c])[C][C](C(=[N])[O])[N][C][c]1;205.0977:[c]1[c][c][c]c([c]1)[C](C(=O)[O])N=[C][C]([C])[N];283.144:[c]1[c][c][c]c([c]1)[C]([C][O])N=C([C]([C]c2[c][c][c][c][c]2)[N])[O];284.1511:[c]1[c][c]c2[C][C](C(=N[C](c([c][c])[c][c])[C][O])[O])[N][C]c2[c]1 310.131742436 CNP0387918 C18H18N2O3 85.0395:[C3H5N2O]+;91.0546:[C7H6]+H+;103.0533:[C8H8-H]+;119.0501:[C8H5O+H]+H+;120.0808:[C8H9N]+H+;121.0832:[C8H9N+H]+H+;136.076:[C8H7NO+2H]+H+;137.0798:[C7H8N2O]+H+;205.0977:[C11H10N2O2+2H]+H+;283.144:[C17H16N2O2+2H]+H+;284.1511:[C17H17N2O2+2H]+H+ UHFFFAOYSA LBNIQBXQCYMKOO 199.8156160146362 85.0395_110.2;91.0546_279.1;103.0533_107.2;119.0501_142.5;120.0808_910.9;121.0832_66.1;136.076_999.0;137.0798_69.0;205.0977_249.8;283.144_235.1;284.1511_83.7 11 16 479 479_CNP0387918 0.4434911325587228 0.6200136492734605 InChI=1S/C14H14N8O/c15-11-9(7-16-8-19-11)12-20-13(23-21-12)10-3-1-6-22(10)14-17-4-2-5-18-14/h2,4-5,7-8,10H,1,3,6H2,(H2,15,16,19) 653.0;2473.0;1101.0;1573.0;653.0;1670.0;753.0;1423.0;1731.0 2 107.0491:[c]1[c][c]nc(n1)[N][C];113.0352:c([c]-c([n])no)(=[N])[n];119.0501:[c]1[c][c]nc(n1)[N][C][C];121.0832:[C]1[C][C]N([C]1)[c]n[c][c];136.076:[C][C][C][N]c1n[c][c][c]n1;137.0798:[C]([C][C])[C]c1nc(-[c])no1;205.0977:[C]([C])[C]c1nc(-c2[c]n[c]nc2=[N])no1;283.144:[C]1[C][C]N([C]1c2nc(-c([c]n[c])[c])no2)c3n[c][c][c]n3;284.1511:[C]1[C][C]N([C]1c2nc(-c([c])[c]n[c])no2)c3n[c][c][c]n3 310.129057068 CNP0229483 C14H14N8O 107.0491:[C5H5N3]+;113.0352:[C3H2N4O+2H]+H+;119.0501:[C6H6N3-H]+;121.0832:[C7H9N2]+;136.076:[C7H9N3]+H+;137.0798:[C7H7N2O+H]+H+;205.0977:[C9H9N5O+H]+H+;283.144:[C14H12N6O+2H]+H+;284.1511:[C14H13N6O+2H]+H+ UHFFFAOYSA KEUKSLVWIXHEGP 199.16331944082188 107.0491_763.9;113.0352_136.6;119.0501_142.5;121.0832_66.1;136.076_999.0;137.0798_69.0;205.0977_249.8;283.144_235.1;284.1511_83.7 9 16 479 479_CNP0229483 0.38836763881356356 0.6129801125012225 InChI=1S/C18H18N2O3/c1-3-11-8-12(16(22)9-15(11)21)17(23)10-18-19-13-6-4-5-7-14(13)20(18)2/h4-9,21-22H,3,10H2,1-2H3 1672.0;1572.0;1774.0;708.0;1774.0;1326.0;2550.0;1772.0;1786.0;2550.0;1324.0;2167.0 2 85.0395:c([c][c][O])([c])[O];107.0491:c1([c])[c]n([C])c([C])n1;114.043:[c]1[c][c]c([c][c]1)n[c][C];119.0501:[C]([C])c1[c][c]c([c][c]1)[O];120.0808:[c]1[c][c][c]c([c]1)n([C])[c];121.0832:[c]1[c][c]c(c([c]1)n[C])[n];136.076:[C]([C])[c][c][c]C([C][c][n])=O;137.0798:c1([c])[c]n([C])c([C][C]=O)n1;205.0977:[C]([C])c1[c]c(c([c][c]1)[O])C([C][c]n[C])=O;209.1159:[C]([C])[c]c([c]c([c]C([C][c]n[C])=O)[O])[O];283.144:[C]([C])[c][c]c(c([c])[O])C([C]c1nc2[c][c][c][c]c2n1[C])=O;284.1511:[C]([C])c1[c]c(c([c]c1[O])[O])[C][C]c2nc([c])c([c][c])n2[C] 310.131742436 CNP0423147 C18H18N2O3 85.0395:[C4H3O2+H]+H+;107.0491:[C6H6N2]+H+;114.043:[C8H6N-2H]+;119.0501:[C8H7O]+;120.0808:[C8H7N+2H]+H+;121.0832:[C7H7N2+H]+H+;136.076:[C8H8NO+H]+H+;137.0798:[C7H6N2O+2H]+H+;205.0977:[C12H12NO2+2H]+H+;209.1159:[C11H13NO3+H]+H+;283.144:[C17H17N2O2+H]+H+;284.1511:[C17H17N2O2+2H]+H+ UHFFFAOYSA KAIMAPGPSLRDDN 196.9039780011463 85.0395_110.2;107.0491_763.9;114.043_249.8;119.0501_142.5;120.0808_910.9;121.0832_66.1;136.076_999.0;137.0798_69.0;205.0977_249.8;209.1159_69.0;283.144_235.1;284.1511_83.7 12 16 479 479_CNP0423147 0.3920051814720545 0.5620685993002942 InChI=1S/C15H22N2O3S/c1-11-7-9-13(10-8-11)21(19,20)17-15-6-4-3-5-14(15)16-12(2)18/h7-10,14-15,17H,3-6H2,1-2H3,(H,16,18) 272.0;865.0;765.0;832.0;927.0;1418.0;1946.0 2 91.0546:[c]1[c]c([C])[c][c][c]1;120.0808:[C]1[C][C][C]([C][C]1)N=[C][C];121.0832:[C]1[C][C][C]([C][C]1)N=[C][C];205.0977:[C]1[C][C][C]([C]([C]1)[N][S](=O)=O)N=[C][C];238.1241:[C]1[C][C][C][C]([C]1)[N]S(c2[c][c]c([C])[c][c]2)=O;283.144:[C]([C])[C]([C]([C])N=C([C])[O])[N]S(c1[c][c]c([C])[c][c]1)=O;284.1511:[C]1[C][C][C]([C]([C]1)[N]S(c([c])[c][c][c][C])=O)N=C([C])[O] 310.135113564 CNP0053500 C15H22N2O3S 91.0546:[C7H7]+;120.0808:[C8H12N-2H]+;121.0832:[C8H12N-H]+;205.0977:[C8H14N2O2S+2H]+H+;238.1241:[C13H18NOS+H]+H+;283.144:[C14H20N2O2S+2H]+H+;284.1511:[C14H21N2O2S+2H]+H+ UHFFFAOYSA LIHUGFNJDOYCSB 180.5499735711891 91.0546_279.1;120.0808_910.9;121.0832_66.1;205.0977_249.8;238.1241_92.6;283.144_235.1;284.1511_83.7 7 16 479 479_CNP0053500 0.3863748422136117 0.5569920661880706 InChI=1S/C13H18N4O5/c1-2-7-8(18)3-6(4-9(7)19)11(17-13(14)15)12(22)16-5-10(20)21/h3-4,11,18-19H,2,5H2,1H3,(H,16,22)(H,20,21)(H4,14,15,17) 1572.0;1584.0;753.0;653.0;708.0;348.0;613.0;1324.0;2167.0 2 85.0395:c([C])([c][O])[c][O];107.0491:[C]([C])c([c][c])c([c])[O];113.0352:C([C][N]C(=[N])[N])(=[N])[O];114.043:C([C][N]C(=[N])[N])(=[N])[O];119.0501:[C]([C])c1[c][c][c][c]c1[O];209.1159:[C]([C])c1c([c]c([c]c1[O])[C][N]C(=[N])[N])[O];238.1241:[C]([C])c1c([c]c([c]c1[O])[C]([C][O])[N]C(=[N])[N])[O];283.144:[C]([C])[c]c([c]c([c])[C](C(=N[C]C(=O)[O])[O])[N]C(=[N])[N])[O];284.1511:[C]([C])c([c][O])c([c][c][C](C(=N[C][C][O])[O])[N]C(=[N])[N])[O] 310.127719676 CNP0226043 C13H18N4O5 85.0395:[C4H4O2]+H+;107.0491:[C7H7O]+;113.0352:[C3H6N4O-H]+;114.043:[C3H6N4O]+;119.0501:[C8H7O]+;209.1159:[C10H14N3O2]+H+;238.1241:[C11H15N3O3]+H+;283.144:[C12H17N4O4+H]+H+;284.1511:[C12H17N4O4+2H]+H+ UHFFFAOYSA SYZOREHQSLMKDW 178.91926884869395 85.0395_110.2;107.0491_763.9;113.0352_136.6;114.043_249.8;119.0501_142.5;209.1159_69.0;238.1241_92.6;283.144_235.1;284.1511_83.7 9 16 479 479_CNP0226043 0.40155771949027236 0.5557909097611191 InChI=1S/C18H18N2O3/c1-3-22-14-6-7-16-15(9-14)17(12(2)23-16)18(21)20-11-13-5-4-8-19-10-13/h4-10H,3,11H2,1-2H3,(H,20,21) 1968.0;613.0;808.0;2650.0;448.0;613.0;1772.0;2579.0;2679.0 2 85.0395:c([C])([c][C][O])o;107.0491:[c]1[c][c]n[c]c1[C][N];119.0501:[c]1[c][c]n[c]c1[C]N=[C];136.076:[c]([c][c])c([c])[C]N=C([c])[O];137.0798:[c]1[c][c]n[c]c1[C]N=[C][O];205.0977:[C]([C])Oc1[c][c]c2c([c]1)c(c([C])o2)[C][O];209.1159:[C]([C])O[c][c]c1[c]oc([C])c1C(=N[C])[O];283.144:[C]([C])Oc([c][c])[c][c]c([c][C])C(=N[C]c([c])[c]n[c][c])[O];284.1511:[C]([C])Oc([c][c])[c][c]c([c][C])C(=N[C]c([c])[c]n[c][c])[O] 310.131742436 CNP0037600 C18H18N2O3 85.0395:[C4H4O2]+H+;107.0491:[C6H6N2]+H+;119.0501:[C7H5N2+H]+H+;136.076:[C8H7NO+2H]+H+;137.0798:[C7H7N2O+H]+H+;205.0977:[C12H12O3]+H+;209.1159:[C11H12NO3+2H]+H+;283.144:[C17H18N2O2]+H+;284.1511:[C17H18N2O2+H]+H+ UHFFFAOYSA QSQRQVMENMUQQT 178.53342847011572 85.0395_110.2;107.0491_763.9;119.0501_142.5;136.076_999.0;137.0798_69.0;205.0977_249.8;209.1159_69.0;283.144_235.1;284.1511_83.7 9 16 479 479_CNP0037600 0.37572983776575575 0.5197442019892249 InChI=1S/C18H18N2O3/c1-23-17-14(21)9-11-6-7-20(18(19)22)13-8-10-4-2-3-5-12(10)16(17)15(11)13/h2-5,9,13,21H,6-8H2,1H3,(H2,19,22) 753.0;696.0;1613.0;2448.0;2020.0;1920.0;2448.0;1877.0;1256.0;1684.0;1529.0;1324.0 2 85.0395:[C]([C])[N]C(=[N])[O];91.0546:[c]1[c][c]c([C])[c][c]1;103.0533:[c]([c])c([C][C])[c][c][c];107.0491:[c]([c])[c][c]-[c][c]O[C];113.0352:[c]1[c][c]c([C])c([c]1)-[c][c];114.043:[c]1[c][c]c([C])c([c]1)-[c][c];119.0501:[c]([c][c])[c][c]-[c][c]O[C];137.0798:[c][c][c][c][C][C][N]C(=[N])[O];205.0977:[C]1[C]c2[c]c([c][c]c2[C]([C])N1C(=[N])[O])[O];209.1159:[c]1[c][c]c2[C][C]3c([c][C][C]N3[C]=[N])[c]-c2[c]1;238.1241:[c]1[c][c]c2[C][C]3c(c([C][C][N]3)[c])c(-c2[c]1)[c]O[C];283.144:[c]1[c][c]c2[C][C]3c(c([C][C]N3C(=[N])[O])[c])c(-c2[c]1)[c]O[C] 310.131742436 CNP0109856 C18H18N2O3 85.0395:[C3H6N2O-H]+;91.0546:[C7H6]+H+;103.0533:[C8H7]+;107.0491:[C7H6O]+H+;113.0352:[C9H6-H]+;114.043:[C9H6]+;119.0501:[C8H7O]+;137.0798:[C7H8N2O]+H+;205.0977:[C11H10N2O2+2H]+H+;209.1159:[C14H11N2+H]+H+;238.1241:[C16H15NO]+H+;283.144:[C17H17N2O2+H]+H+ UHFFFAOYSA REIOFFRKHKBYPU 166.95435761711695 85.0395_110.2;91.0546_279.1;103.0533_107.2;107.0491_763.9;113.0352_136.6;114.043_249.8;119.0501_142.5;137.0798_69.0;205.0977_249.8;209.1159_69.0;238.1241_92.6;283.144_235.1 12 16 479 479_CNP0109856 0.37406835456416293 0.5009772009995968 InChI=1S/C18H18N2O3/c1-3-17(21)13-9-5-7-11-15(13)19-20(23)16-12-8-6-10-14(16)18(22)4-2/h5-12H,3-4H2,1-2H3 1729.0;2067.0;2167.0;853.0;653.0;1733.0;1833.0;2648.0;1931.0;2031.0 2 85.0395:[c]([c])[c]N=[N]=O;91.0546:[C]([C])[C][c][c][c][c];103.0533:[C]([C])[C][c][c][c][c][c];107.0491:[c]1[c][c]c([c][c]1)[C]=O;119.0501:[c]1[c][c]c([c][c]1)C([C])=O;136.076:[C]([C])C(c([c])c([c][c])[N])=O;137.0798:[C]([C])C(c([c])c([c][c])[N])=O;205.0977:[C]([C])C([c]c([c])N=N([c][c][c][c][c])=O)=O;283.144:[C]([C])C(c([c])c([c][c])N=Nc1[c][c][c][c]c1C([C][C])=O)=O;284.1511:[C]([C])C(c([c])c([c][c])N=Nc1[c][c][c][c]c1C([C][C])=O)=O 310.131742436 CNP0206117 C18H18N2O3 85.0395:[C3H2N2O+2H]+H+;91.0546:[C7H8-H]+;103.0533:[C8H9-2H]+;107.0491:[C7H4O+2H]+H+;119.0501:[C8H6O]+H+;136.076:[C8H8NO+H]+H+;137.0798:[C8H8NO+2H]+H+;205.0977:[C11H10N2O2+2H]+H+;283.144:[C17H17N2O2+H]+H+;284.1511:[C17H17N2O2+2H]+H+ UHFFFAOYSA DPXJYAWYCMRCDO 160.92594482745753 85.0395_110.2;91.0546_279.1;103.0533_107.2;107.0491_763.9;119.0501_142.5;136.076_999.0;137.0798_69.0;205.0977_249.8;283.144_235.1;284.1511_83.7 10 16 479 479_CNP0206117 0.36401960864421895 0.4817204288442051 InChI=1S/C15H22N2O3S/c1-11(2)7-8-17-9-12-14(10-17)20-13-5-3-4-6-15(13)21(18,19)16-12/h3-6,11-12,14,16H,7-10H2,1-2H3 1680.0;1273.0;1516.0;1080.0;1375.0;1946.0 2 107.0491:[c]([c])c([c][c][c])O[C];119.0501:[c]1[c][c]c([c][c]1)O[C][C];136.076:[c]1[c][c]c([c][c]1)O[C][C][N];205.0977:[C]([C][C][C])N1[C][C]([C][C]1)[N][S](=O)=O;283.144:[c]1[c][c]c2c([c]1)S([N][C][C]([C][N][C][C][C]([C])[C])O2)=O;284.1511:[c]([c])c1c([c])O[C]2[C]N([C][C][C]([C])[C])[C][C]2[N]S1=O 310.135113564 CNP0247379 C15H22N2O3S 107.0491:[C7H5O+H]+H+;119.0501:[C8H6O]+H+;136.076:[C8H7NO+2H]+H+;205.0977:[C8H15N2O2S+H]+H+;283.144:[C14H20N2O2S+2H]+H+;284.1511:[C14H21N2O2S+2H]+H+ UHFFFAOYSA RRSCDDUFESNLJF 154.74020574142682 107.0491_763.9;119.0501_142.5;136.076_999.0;205.0977_249.8;283.144_235.1;284.1511_83.7 6 16 479 479_CNP0247379 0.35904643791909113 0.4740555314387227 InChI=1S/C18H18N2O3/c1-11-7-14-15(8-12(11)2)20(10-19-14)18(21)13-5-6-16(22-3)17(9-13)23-4/h5-10H,1-4H3 1324.0;1674.0;1326.0;808.0;1774.0;1529.0;1326.0;1729.0;1967.0;2067.0;2167.0 2 85.0395:[c]([c]O[C])O[C];91.0546:[c]1[c][c][c][c]c1[C];103.0533:c1([C])[c][c][c][c]c1[C];107.0491:[c]1[c][c][c]c([c]1)O[C];114.043:[c]1[c]c([c][c]c1[C])n[c];119.0501:[c]([C])[c]c1c([c])n[c]n1;120.0808:c1([C])[c]c([c][c]c1[C])[n];121.0832:[c]([C])[c]c1c([c])n[c]n1;209.1159:[c][c]c([c])[C]n1[c]nc2[c]c([C])c([C])[c]c21;283.144:c1([C])[c]c2c([c]c1[C])n([c]n2)[C][c][c]c(c([c])O[C])O[C];284.1511:c1([C])[c]c2c([c]c1[C])n([c]n2)[C][c][c]c(c([c])O[C])O[C] 310.131742436 CNP0010902 C18H18N2O3 85.0395:[C4H6O2-H]+;91.0546:[C7H5+H]+H+;103.0533:[C8H8-H]+;107.0491:[C7H5O+H]+H+;114.043:[C8H6N-2H]+;119.0501:[C7H6N2]+H+;120.0808:[C8H8N+H]+H+;121.0832:[C7H6N2+2H]+H+;209.1159:[C14H12N2]+H+;283.144:[C17H17N2O2+H]+H+;284.1511:[C17H17N2O2+2H]+H+ UHFFFAOYSA BNLXHXQRTLKOIL 152.2780560577254 85.0395_110.2;91.0546_279.1;103.0533_107.2;107.0491_763.9;114.043_249.8;119.0501_142.5;120.0808_910.9;121.0832_66.1;209.1159_69.0;283.144_235.1;284.1511_83.7 11 16 479 479_CNP0010902 0.3544134709674236 0.4604873504055839 InChI=1S/C18H18N2O3/c1-2-12-23-18(22)16(13-14-8-10-19-11-9-14)20-17(21)15-6-4-3-5-7-15/h3-11,13H,2,12H2,1H3,(H,20,21) 613.0;1061.0;613.0;1772.0;2067.0;2167.0 2 107.0491:[c]1[c][c][c]c([c]1)[C][O];119.0501:[c]1[c]c([c][c]n1)[C]=[C][N];205.0977:[C]([C])[C]OC(C(=[C]c1[c][c]n[c][c]1)[N])=O;209.1159:[C]([C])[C]OC(C(=[C])N=C(c([c][c])[c])[O])=O;283.144:[C]([C])[C]O[C]C(=[C]c1[c][c]n[c][c]1)N=C(c([c][c])[c][c])[O];284.1511:[C]([C])[C]O[C]C(=[C]c1[c][c]n[c][c]1)N=C(c([c][c])[c][c])[O] 310.131742436 CNP0070446 C18H18N2O3 107.0491:[C7H6O]+H+;119.0501:[C7H5N2+H]+H+;205.0977:[C11H12N2O2]+H+;209.1159:[C11H12NO3+2H]+H+;283.144:[C17H17N2O2+H]+H+;284.1511:[C17H17N2O2+2H]+H+ UHFFFAOYSA XTGQAMBIEGIKFK 147.91962947066477 107.0491_763.9;119.0501_142.5;205.0977_249.8;209.1159_69.0;283.144_235.1;284.1511_83.7 6 16 479 479_CNP0070446 0.35846353708316075 0.4463630169038686 InChI=1S/C23H18O/c24-23-14-8-7-13-20(23)19-15-21(17-9-3-1-4-10-17)22(16-19)18-11-5-2-6-12-18/h1-15,24H,16H2 1060.0;960.0;1060.0;1156.0;1056.0;696.0;960.0;1324.0 2 91.0546:[c]1[c][c][c]c([c]1)[C];103.0533:[c]1[c][c][c]c([c]1)[C][C];107.0491:[c]1[c][c]c([C])c([c]1)[O];113.0352:[c]1[c][c]c(C(=[C])[C])[c][c]1;114.043:[c]1[c][c]c(C(=[C])[C])[c][c]1;119.0501:[c]1[c][c]c([C]=[C])c([c]1)[O];205.0977:[c]1[c][c][c]c([c]1)C([C])=C([C])c2[c][c][c][c][c]2;283.144:[c]1[c][c][c]c([c]1)C=2[C]=C([C]C2c3[c][c][c][c][c]3)[c][c][c][c][c] 310.135765196 CNP0053470 C23H18O 91.0546:[C7H5+H]+H+;103.0533:[C8H7]+;107.0491:[C7H5O+H]+H+;113.0352:[C9H6-H]+;114.043:[C9H6]+;119.0501:[C8H6O]+H+;205.0977:[C16H13]+;283.144:[C22H17+H]+H+ UHFFFAOYSA RROPMMNCCLYNQX 143.3825533137331 91.0546_279.1;103.0533_107.2;107.0491_763.9;113.0352_136.6;114.043_249.8;119.0501_142.5;205.0977_249.8;283.144_235.1 8 16 479 479_CNP0053470 0.3570900193407998 0.3887564731882569 InChI=1S/C15H21NO6/c1-8(2)12(15(18)19)16-14(17)9-6-10(20-3)13(22-5)11(7-9)21-4/h6-8,12H,1-5H3,(H,16,17)(H,18,19)/p-1 753.0;1161.0;1572.0;1672.0;1572.0;1684.0;1784.0 2 85.0395:[C]([C])[C]C(=O)[O];103.0533:[C]([C])[C](C(=O)[O])[N];136.076:[C]([C])([C])[C]N=C(c([c])[c])[O-];137.0798:[C]([C])([C])[C]N=C(c([c])[c])[O-];209.1159:[C]([C])([C])[C]N=C([c][c]c([c]O[C])O[C])[O-];283.144:[C]([C])([C])[C](C(=O)[O])N=[C][c][c]c(c([c]O[C])O[C])O[C];284.1511:[C]([C])([C])[C](C(=O)[O])N=[C][c][c]c(c([c]O[C])O[C])O[C] 310.12961093991 CNP0210743 C15H20NO6- 85.0395:[C4H6O2-H]+;103.0533:[C4H6NO2+2H]+H+;136.076:[C8H9NO]+H+;137.0798:[C8H9NO+H]+H+;209.1159:[C11H14NO3]+H+;283.144:[C14H19NO5+H]+H+;284.1511:[C14H19NO5+2H]+H+ UHFFFAOYSA QTUHHHIOMGXNRY 124.87794380818691 85.0395_110.2;103.0533_107.2;136.076_999.0;137.0798_69.0;209.1159_69.0;283.144_235.1;284.1511_83.7 7 16 479 479_CNP0210743 0.35993547350017335 0.3401772977208372 InChI=1S/C13H18N4O5/c1-8(2)15(9(3)4)13(18)14-10-5-11(16(19)20)7-12(6-10)17(21)22/h5-9H,1-4H3,(H,14,18) 2037.0;1629.0;1584.0;1324.0;1931.0;2031.0 2 113.0352:[c]([c]c([c])N(=O)=O)[N];137.0798:[C]([C])([C])[N]C(=Nc([c])[c])[O];209.1159:[C]([C])([C])N([C]([C])[C])[C]=N[c][c][c]N(=O)=O;238.1241:[C]([C])([C])N([C]([C])[C])C(=N[c][c]c([c])N(=O)=O)[O];283.144:[C]([C])([C])N([C]([C])[C])C(=N[c][c]c([c][c]N=O)N(=O)=O)[O];284.1511:[C]([C])([C])N([C]([C])[C])C(=N[c][c]c([c][c]N=O)N(=O)=O)[O] 310.127719676 CNP0029251 C13H18N4O5 113.0352:[C4H2N2O2+2H]+H+;137.0798:[C7H10N2O-H]+;209.1159:[C10H14N3O2]+H+;238.1241:[C11H17N3O3-H]+;283.144:[C12H17N4O4+H]+H+;284.1511:[C12H17N4O4+2H]+H+ UHFFFAOYSA SCVJDCMZAHYPFG 109.27314244110904 113.0352_136.6;137.0798_69.0;209.1159_69.0;238.1241_92.6;283.144_235.1;284.1511_83.7 6 16 479 479_CNP0029251 0.3200818970249294 0.2594883489406461 InChI=1S/C13H18N4O5/c1-6(18)16-9-4-7(5-10(19)11(9)20)13(22)17-8(2-3-14)12(15)21/h4,8-11,19-20H,2,5H2,1H3,(H2,15,21)(H,16,18)(H,17,22) 961.0;796.0;796.0;696.0;1244.0;1144.0;1244.0;1144.0 2 85.0395:[C]([C])(C(=[N])[O])[N];103.0533:C([C])(=N[C][C][O])[O];113.0352:[C]([C])(C(=[N])[O])N=[C][O];114.043:[C]([C])(C(=[N])[O])N=[C][O];119.0501:[C]([C]N=[C][O])([C][O])[O];137.0798:C([C][C]N=C(C(=[C])[C])[O])#N;209.1159:C([C][C]N=C(C(=[C][C]N=C([C])[O])[C])[O])#N;238.1241:C([C][C]N=C(C(=[C][C]([C][O])N=C([C])[O])[C])[O])#N 310.127719676 CNP0142302 C13H18N4O5 85.0395:[C3H5N2O]+;103.0533:[C4H7NO2+H]+H+;113.0352:[C4H6N2O2-H]+;114.043:[C4H6N2O2]+;119.0501:[C4H6NO3+2H]+H+;137.0798:[C7H7N2O+H]+H+;209.1159:[C10H12N3O2+2H]+H+;238.1241:[C11H14N3O3+H]+H+ UHFFFAOYSA IPSRBTYJZCEHAK 83.35390840475408 85.0395_110.2;103.0533_107.2;113.0352_136.6;114.043_249.8;119.0501_142.5;137.0798_69.0;209.1159_69.0;238.1241_92.6 8 16 479 479_CNP0142302 0.3192379923469367 1.0 InChI=1S/C16H19N3O2/c1-10(2)14-15(20)19(16(21)18-14)8-7-11-9-17-13-6-4-3-5-12(11)13/h3-6,9-10,14,17H,7-8H2,1-2H3,(H,18,21) 1573.0;1934.0;896.0;448.0;1001.0;348.0;348.0;448.0;305.0;305.0;610.0;2344.0;2077.0 2 103.0545:[c]1[c][c]c([c][C])[c][c]1;105.0448:[C]([C]c1[c]n[c][c]1)[N];115.0548:C1([C]N=C(N1[C])[O])=O;118.0665:[c]1[c][c]c2[c][c]nc2[c]1;127.0861:[C]([C])([C])[C]N=C([N][C])[O];130.0649:[c]1[c][c]c2c([C])[c]nc2[c]1;131.0688:[c]1[c][c]c2c([C])[c]nc2[c]1;132.0812:[c]1[c][c]c2c([C])[c]nc2[c]1;142.0649:[C]([C])([C])[C]1C([N]C(=N1)[O])=O;144.0801:[c]1[c][c]c2c([C][C])[c]nc2[c]1;159.0904:[c]1[c][c]c2c([C][C][N])[c]nc2[c]1;170.0588:[c]1[c][c]c(c([C][C][N][C][O])[c])[c][c]1;175.0275:[C]([C]c1[c]n[c][c]1)N([C]=O)C(=[N])[O] 285.147726848 CNP0380082 C16H19N3O2 103.0545:[C8H6]+H+;105.0448:[C6H6N2-H]+;115.0548:[C4H4N2O2+2H]+H+;118.0665:[C8H6N+H]+H+;127.0861:[C6H11N2O]+;130.0649:[C9H8N]+;131.0688:[C9H8N]+H+;132.0812:[C9H8N+H]+H+;142.0649:[C6H9N2O2]+H+;144.0801:[C10H10N]+;159.0904:[C10H10N2]+H+;170.0588:[C11H10NO-2H]+;175.0275:[C8H7N3O2-2H]+ UHFFFAOYSA SCVJAFKUKFRWDZ 117.07590822723508 103.0545_50.8;105.0448_10.2;115.0548_13.4;118.0665_9.1;127.0861_11.7;130.0649_999.0;131.0688_71.1;132.0812_15.9;142.0649_15.1;144.0801_9.0;159.0904_16.4;170.0588_30.5;175.0275_7.5 13 14 491 491_CNP0380082 0.9362070339333491 0.9801111681524602 InChI=1S/C16H19N3O2/c20-15-13(5-3-8-17-15)16(21)18-9-7-11-10-19-14-6-2-1-4-12(11)14/h1-2,4,6,10,13,19H,3,5,7-9H2,(H,17,20)(H,18,21) 1573.0;1937.0;1058.0;448.0;1309.0;348.0;348.0;448.0;305.0;305.0;613.0;1774.0 2 103.0545:[c]1[c][c]c([c][C])[c][c]1;105.0448:[C]([C]c1[c]n[c][c]1)[N];115.0548:[C]([C])(C(=[N])[O])C(=[N])[O];118.0665:[c]1[c][c]c2[c][c]nc2[c]1;127.0861:[C]([C][C][N])[C]C(=N[C])[O];130.0649:[c]1[c][c]c2c([C])[c]nc2[c]1;131.0688:[c]1[c][c]c2c([C])[c]nc2[c]1;132.0812:[c]1[c][c]c2c([C])[c]nc2[c]1;142.0649:[C]1[C][C]N=C([C]1C(=[N])[O])[O];144.0801:[c]1[c][c]c2c([C][C])[c]nc2[c]1;159.0904:[c]1[c][c]c2c([C][C][N])[c]nc2[c]1;170.0588:[c]1[c][c]c(c([C][C]N=[C][O])[c])[c][c]1 285.147726848 CNP0380601 C16H19N3O2 103.0545:[C8H6]+H+;105.0448:[C6H6N2-H]+;115.0548:[C4H5N2O2+H]+H+;118.0665:[C8H6N+H]+H+;127.0861:[C6H10N2O]+H+;130.0649:[C9H8N]+;131.0688:[C9H8N]+H+;132.0812:[C9H8N+H]+H+;142.0649:[C6H9N2O2]+H+;144.0801:[C10H10N]+;159.0904:[C10H10N2]+H+;170.0588:[C11H10NO-2H]+ UHFFFAOYSA FKXAJNOFYUIVAW 114.7474051751056 103.0545_50.8;105.0448_10.2;115.0548_13.4;118.0665_9.1;127.0861_11.7;130.0649_999.0;131.0688_71.1;132.0812_15.9;142.0649_15.1;144.0801_9.0;159.0904_16.4;170.0588_30.5 12 14 491 491_CNP0380601 1.0 0.9726476762629684 InChI=1S/C16H19N3O2/c1-9(2)14-16(21)18-13(15(20)19-14)7-10-8-17-12-6-4-3-5-11(10)12/h3-6,8-9,13-14,17H,7H2,1-2H3,(H,18,21)(H,19,20) 1278.0;1573.0;2185.0;896.0;448.0;1213.0;348.0;348.0;448.0;653.0;653.0;1061.0;1936.0;2077.0 2 95.0507:[C]([C])([C])[C]([C]=[N])[N];103.0545:[c]1[c][c]c([c][C])[c][c]1;105.0448:c1([C][C][N])[c]n[c][c]1;115.0548:C=1([C]N=C([C]N1)[O])[O];118.0665:[c]1[c][c]c2[c][c]nc2[c]1;127.0861:[C]([C])([C])[C](C(=[N])[O])N=[C];130.0649:[c]1[c][c]c2c([C])[c]nc2[c]1;131.0688:[c]1[c][c]c2c([C])[c]nc2[c]1;132.0812:[c]1[c][c]c2c([C])[c]nc2[c]1;142.0649:[C]([C])([C])[C](C(=[N])[O])N=[C][O];144.0801:[c]1[c][c]c2c([C][C])[c]nc2[c]1;159.0904:[c]1[c][c]c2c([C][C][N])[c]nc2[c]1;170.0588:[c]1[c][c]c(c([C][C]C(=[N])[O])[c])[c][c]1;175.0275:c1([C][C](C(=[N])[O])N=[C][O])[c]n[c][c]1 285.147726848 CNP0202401 C16H19N3O2 95.0507:[C5H6N2]+H+;103.0545:[C8H6]+H+;105.0448:[C6H5N2]+;115.0548:[C4H4N2O2+2H]+H+;118.0665:[C8H6N+H]+H+;127.0861:[C6H8N2O+2H]+H+;130.0649:[C9H8N]+;131.0688:[C9H8N]+H+;132.0812:[C9H8N+H]+H+;142.0649:[C6H10N2O2]+;144.0801:[C10H9N]+H+;159.0904:[C10H9N2+H]+H+;170.0588:[C11H9NO-H]+;175.0275:[C8H7N3O2-2H]+ UHFFFAOYSA WNWCQIPRIITCPM 113.87361008359674 95.0507_12.4;103.0545_50.8;105.0448_10.2;115.0548_13.4;118.0665_9.1;127.0861_11.7;130.0649_999.0;131.0688_71.1;132.0812_15.9;142.0649_15.1;144.0801_9.0;159.0904_16.4;170.0588_30.5;175.0275_7.5 14 14 491 491_CNP0202401 0.9814623292955534 0.9596057075721928 InChI=1S/C16H19N3O2/c1-18-14-8-19(9-15(14)21-10-16(18)20)7-11-6-17-13-5-3-2-4-12(11)13/h2-6,14-15,17H,7-10H2,1H3 1170.0;1530.0;1834.0;796.0;448.0;958.0;305.0;305.0;405.0;710.0;610.0;653.0 2 95.0507:[C]1([C][N][C][C]1)[N][C];103.0545:[c]1[c][c]c([c][C])[c][c]1;105.0448:c1([c]n[c]c1[c])[C][N];115.0548:[C]1[C]N([C])C([C]O1)=O;118.0665:[c]1[c][c]c2[c][c]nc2[c]1;127.0861:[C]1([C][N][C][C]1O[C])[N][C];130.0649:[c]1[c][c]c2c([c]nc2[c]1)[C];131.0688:[c]1[c][c]c2c([c]nc2[c]1)[C];132.0812:[c]1[c][c]c2c([c]nc2[c]1)[C];142.0649:[C]12[C][N][C][C]1O[C]C([N]2)=O;144.0801:[c]1[c][c]c2c([c]nc2[c]1)[C][N];159.0904:[c]1[c][c]c2c([c]nc2[c]1)[C][N][C] 285.147726848 CNP0003728 C16H19N3O2 95.0507:[C5H9N2-2H]+;103.0545:[C8H6]+H+;105.0448:[C6H5N2]+;115.0548:[C5H7NO2+H]+H+;118.0665:[C8H6N+H]+H+;127.0861:[C6H11N2O]+;130.0649:[C9H8N]+;131.0688:[C9H8N]+H+;132.0812:[C9H8N+H]+H+;142.0649:[C6H8N2O2+H]+H+;144.0801:[C9H8N2]+;159.0904:[C10H10N2]+H+ UHFFFAOYSA ABAKVXBVKOEXNX 112.346709754053 95.0507_12.4;103.0545_50.8;105.0448_10.2;115.0548_13.4;118.0665_9.1;127.0861_11.7;130.0649_999.0;131.0688_71.1;132.0812_15.9;142.0649_15.1;144.0801_9.0;159.0904_16.4 12 14 491 491_CNP0003728 0.7236352683411588 0.9499120783874344 InChI=1S/C16H19N3O2/c1-10(20)18-15(16(21)19-12-6-7-12)8-11-9-17-14-5-3-2-4-13(11)14/h2-5,9,12,15,17H,6-8H2,1H3,(H,18,20)(H,19,21) 1161.0;653.0;448.0;1061.0;348.0;348.0;448.0;753.0;653.0;1061.0;1118.0 2 103.0545:C([C])(=N[C][C][O])[O];115.0548:C([C])(=N[C]C(=[N])[O])[O];118.0665:[c]1[c][c]c2[c][c]nc2[c]1;127.0861:[C]1[C][C]1N=C([C]([C])[N])[O];130.0649:[c]1[c][c]c2c([C])[c]nc2[c]1;131.0688:[c]1[c][c]c2c([C])[c]nc2[c]1;132.0812:[c]1[c][c]c2c([C])[c]nc2[c]1;142.0649:[c]1[c][c]c2c([C][C])[c]nc2[c]1;144.0801:[c]1[c][c]c2c([C][C])[c]nc2[c]1;159.0904:[c]1[c][c]c2c([C][C][N])[c]nc2[c]1;170.0588:[c]1[c][c]c2c([C][C][C][O])[c]nc2[c]1 285.147726848 CNP0042094 C16H19N3O2 103.0545:[C4H6NO2+2H]+H+;115.0548:[C4H6N2O2]+H+;118.0665:[C8H6N+H]+H+;127.0861:[C6H9N2O+H]+H+;130.0649:[C9H8N]+;131.0688:[C9H8N]+H+;132.0812:[C9H8N+H]+H+;142.0649:[C10H9N-H]+;144.0801:[C10H9N]+H+;159.0904:[C10H9N2+H]+H+;170.0588:[C11H10NO-2H]+ UHFFFAOYSA YWFCOKHWFVFELC 111.21181931322938 103.0545_50.8;115.0548_13.4;118.0665_9.1;127.0861_11.7;130.0649_999.0;131.0688_71.1;132.0812_15.9;142.0649_15.1;144.0801_9.0;159.0904_16.4;170.0588_30.5 11 14 491 491_CNP0042094 0.9374917856264325 0.9395192574513151 InChI=1S/C16H19N3O2/c1-18-6-11(12-4-2-3-5-14(12)18)7-19-8-13-15(9-19)21-10-16(20)17-13/h2-6,13,15H,7-10H2,1H3,(H,17,20) 1421.0;1530.0;1934.0;753.0;853.0;1125.0;348.0;348.0;448.0;305.0;305.0;610.0 2 95.0507:[C]1([C]N([C])[C][C]1)[N];103.0545:[c]1[c][c]c([c][C])[c][c]1;105.0448:c1([c]n([C])[c][c]1)[C][N];115.0548:[C]1([C])[C]N=C([C]O1)[O];118.0665:[c]1[c][c]c2[c][c]nc2[c]1;127.0861:[C]1([C][N][C][C]1)N=C([C])[O];130.0649:[c]1[c][c]c2[c][c]n([C])c2[c]1;131.0688:[c]1[c][c]c2[c][c]n([C])c2[c]1;132.0812:[c]1[c][c]c2[c][c]n([C])c2[c]1;142.0649:[C]12[C][N][C][C]1O[C]C(=N2)[O];144.0801:[c]1[c][c]c2c([c]n([C])c2[c]1)[C];159.0904:[c]1[c][c]c2c([c]n([C])c2[c]1)[C][N] 285.147726848 CNP0004542 C16H19N3O2 95.0507:[C5H8N2-H]+;103.0545:[C8H6]+H+;105.0448:[C6H6N2-H]+;115.0548:[C5H7NO2+H]+H+;118.0665:[C8H5N+2H]+H+;127.0861:[C6H9N2O+H]+H+;130.0649:[C9H8N]+;131.0688:[C9H8N]+H+;132.0812:[C9H8N+H]+H+;142.0649:[C6H9N2O2]+H+;144.0801:[C10H10N]+;159.0904:[C10H10N2]+H+ UHFFFAOYSA YOBPDFDNWURSCF 109.99507036309024 95.0507_12.4;103.0545_50.8;105.0448_10.2;115.0548_13.4;118.0665_9.1;127.0861_11.7;130.0649_999.0;131.0688_71.1;132.0812_15.9;142.0649_15.1;144.0801_9.0;159.0904_16.4 12 14 491 491_CNP0004542 0.7190964361519774 0.7834268329302807 InChI=1S/C16H19N3O2/c1-12-10-15(13-4-2-3-5-14(13)17-12)18-16(20)11-19-6-8-21-9-7-19/h2-5,10H,6-9,11H2,1H3,(H,17,18,20) 1170.0;1529.0;958.0;960.0;1333.0;796.0;696.0;696.0;613.0;613.0;405.0;696.0 2 103.0545:[C]([C][N][C][C]=O)[O];105.0448:c1([C])[c]c([c][c]n1)=[N];115.0548:[C]([C][N][C][C]=O)O[C];118.0665:[c]1[c][c][c]c([c]1)n[c][C];127.0861:[C][C]N([C][C])[C]C([N])=O;130.0649:[c]1[c][c][c]c([c]1)nc([C])[c];131.0688:[c]1[c][c][c]c([c]1)nc([C])[c];132.0812:[c]1[c][c][c]c([c]1)nc([C])[c];142.0649:[C]1[C]N([C][C]O1)[C]C([N])=O;144.0801:[c]1[c][c]c2c([c]1)nc([C])[c][c]2;159.0904:[c]1[c][c]c2c([c]1)nc([C])[c]c2=[N];170.0588:[c]1[c][c]c2c([c]1)n[c][c]c2=N[C]=O 285.147726848 CNP0320286 C16H19N3O2 103.0545:[C4H6NO2+2H]+H+;105.0448:[C6H5N2]+;115.0548:[C5H8NO2]+H+;118.0665:[C8H8N]+;127.0861:[C6H10N2O]+H+;130.0649:[C9H9N-H]+;131.0688:[C9H9N]+;132.0812:[C9H9N]+H+;142.0649:[C6H10N2O2]+;144.0801:[C10H9N]+H+;159.0904:[C10H9N2+H]+H+;170.0588:[C10H6N2O]+ UHFFFAOYSA DBLGOEYZJABZMI 91.72040799489896 103.0545_50.8;105.0448_10.2;115.0548_13.4;118.0665_9.1;127.0861_11.7;130.0649_999.0;131.0688_71.1;132.0812_15.9;142.0649_15.1;144.0801_9.0;159.0904_16.4;170.0588_30.5 12 14 491 491_CNP0320286 0.6292119254689369 0.6324407813684777 InChI=1S/C16H19N3O2/c1-11-3-5-12(6-4-11)8-19-9-14-13(17-10-18-14)7-15(19)16(20)21-2/h3-6,10,15H,7-9H2,1-2H3,(H,17,18) 653.0;1158.0;1158.0;1001.0;710.0;2036.0;1201.0;1101.0;753.0;2242.0;1201.0;1672.0;2077.0 2 95.0507:c1([C])c([C])n[c]n1;103.0545:[C]([C])(C(=O)O[C])[N];105.0448:c1([C][C])c([C])n[c]n1;115.0548:[C]([C])(C(=O)O[C])[N][C];118.0665:[c]1[c]c([C])[c][c]c1[C][N];127.0861:[c]([C][C]C(=O)O[C])[c][C];130.0649:[c]1[c]c([C])[c][c]c1[C][N][C];131.0688:[c]1[c]c([C])[c][c]c1[C][N][C];132.0812:[c]1[c]c([C])[c][c]c1[C][N][C];142.0649:[c]([C][C]C(=O)O[C])n[c][n];144.0801:[c]1[c]c([C])[c][c]c1[C][N][C][C];159.0904:[c]([c])[C]N1[C]c2c([C][C]1)n[c]n2;170.0588:[c]([c])c([c][c])[C][N][C]c1[c]n[c]n1 285.147726848 CNP0172635 C16H19N3O2 95.0507:[C5H6N2]+H+;103.0545:[C4H6NO2+2H]+H+;105.0448:[C6H7N2-2H]+;115.0548:[C5H8NO2]+H+;118.0665:[C8H9N-H]+;127.0861:[C7H8O2+2H]+H+;130.0649:[C9H10N-2H]+;131.0688:[C9H10N-H]+;132.0812:[C9H11N-H]+;142.0649:[C6H8N2O2+H]+H+;144.0801:[C10H12N-2H]+;159.0904:[C9H10N3-H]+;170.0588:[C10H10N3-2H]+ UHFFFAOYSA RPZABVBHSQRXTN 74.04357887865673 95.0507_12.4;103.0545_50.8;105.0448_10.2;115.0548_13.4;118.0665_9.1;127.0861_11.7;130.0649_999.0;131.0688_71.1;132.0812_15.9;142.0649_15.1;144.0801_9.0;159.0904_16.4;170.0588_30.5 13 14 491 491_CNP0172635 0.5743110270143142 0.5949943805056885 InChI=1S/C16H19N3O2/c1-10-2-5-13-14(6-10)19-12(8-21-9-15(19)18-13)7-17-16(20)11-3-4-11/h2,5-6,11-12H,3-4,7-9H2,1H3,(H,17,20) 1213.0;1877.0;1001.0;2022.0;2022.0;1891.0;653.0;1991.0;1674.0;665.0;1101.0;896.0 2 103.0545:[C]([C]N=[C][O])[C][O];105.0448:[c]([C])[c]c1[c]n[c]n1;115.0548:[C]([C]N=[C][O])[C]O[C];118.0665:[c]1[c]c([C])[c][c]c1n[c];127.0861:[C]([C])([C])C(=N[C][C][n])[O];130.0649:[c]1[c]c([C])[c]c([c]1)n[c][C];131.0688:[c]1[c]c([C])[c]c2c1n[c]n2;132.0812:[c]1[c]c([C])[c]c([c]1)n[c][C];142.0649:[C]1([C]N=[C][O])[C]O[C][c]n1;144.0801:[c]1[c]c([C])[c]c2c1nc([C])n2;159.0904:[c]1[c]c([C])[c]c2c1n[c]n2[C][C];170.0588:[c]1[c][c][c]c2c1nc3[C]O[C][C]n23 285.147726848 CNP0070250 C16H19N3O2 103.0545:[C4H6NO2+2H]+H+;105.0448:[C6H4N2]+H+;115.0548:[C5H8NO2]+H+;118.0665:[C8H6N+H]+H+;127.0861:[C6H9N2O+H]+H+;130.0649:[C9H8N]+;131.0688:[C8H6N2]+H+;132.0812:[C9H8N+H]+H+;142.0649:[C6H8N2O2+H]+H+;144.0801:[C9H8N2]+;159.0904:[C10H9N2+H]+H+;170.0588:[C10H8N2O-2H]+ UHFFFAOYSA CGJMKRWNLBEKKN 69.65950748780458 103.0545_50.8;105.0448_10.2;115.0548_13.4;118.0665_9.1;127.0861_11.7;130.0649_999.0;131.0688_71.1;132.0812_15.9;142.0649_15.1;144.0801_9.0;159.0904_16.4;170.0588_30.5 12 14 491 491_CNP0070250 0.5599515952827523 0.5936425214376034 InChI=1S/C16H19N3O2/c1-10-3-2-4-13-15(10)18-14-9-21-8-12(19(13)14)7-17-16(20)11-5-6-11/h2-4,11-12H,5-9H2,1H3,(H,17,20) 1213.0;1877.0;1001.0;2197.0;2286.0;1891.0;653.0;1991.0;1674.0;665.0;1101.0;896.0 2 103.0545:[C]([C]N=[C][O])[C][O];105.0448:c([C])([c])c1[c]n[c]n1;115.0548:[C]([C]N=[C][O])[C]O[C];118.0665:[c]([c][c])c([C])[c]n[c][C];127.0861:[C]1[C][C]1C(=N[C][C][n])[O];130.0649:[c]1[c][c]c([c]c1[C])n[c][C];131.0688:[c]1[c][c]c2c(c1[C])n[c]n2;132.0812:[c]1[c][c]c([c]c1[C])n[c][C];142.0649:[C]1([C]N=[C][O])[C]O[C][c]n1;144.0801:[c]1[c][c]c2c(c1[C])nc([C])n2;159.0904:[c]1[c][c]c2c(c1[C])n[c]n2[C][C];170.0588:[c]1[c][c]c2c([c]1)nc3[C]O[C][C]n23 285.147726848 CNP0313224 C16H19N3O2 103.0545:[C4H6NO2+2H]+H+;105.0448:[C6H4N2]+H+;115.0548:[C5H8NO2]+H+;118.0665:[C8H8N]+;127.0861:[C6H9N2O+H]+H+;130.0649:[C9H8N]+;131.0688:[C8H6N2]+H+;132.0812:[C9H8N+H]+H+;142.0649:[C6H8N2O2+H]+H+;144.0801:[C9H8N2]+;159.0904:[C10H9N2+H]+H+;170.0588:[C10H8N2O-2H]+ UHFFFAOYSA JPXRVDHXOYTJRW 69.50123735961328 103.0545_50.8;105.0448_10.2;115.0548_13.4;118.0665_9.1;127.0861_11.7;130.0649_999.0;131.0688_71.1;132.0812_15.9;142.0649_15.1;144.0801_9.0;159.0904_16.4;170.0588_30.5 12 14 491 491_CNP0313224 0.5613915003875787 0.5822021510445071 InChI=1S/C21H19N/c1-15-12-13-19-18(14-15)20(16-8-4-2-5-9-16)21(22-19)17-10-6-3-7-11-17/h2-14,20-22H,1H3 1001.0;1877.0;1001.0;796.0;696.0;696.0;1572.0;1572.0 2 103.0545:[c]1[c][c][c]c([c]1)[C][C];115.0548:[c]1[c][c][c]c([c]1)[C][C][c];118.0665:[c]1[c][c][c]c([c]1)[C]([C])[N];130.0649:[c]1[c]c([C])[c]c2c1[N][C][C]2;131.0688:[c]1[c]c([C])[c]c2c1[N][C][C]2;132.0812:[c]1[c]c([C])[c]c2c1[N][C][C]2;142.0649:[c]1[c][c][c]c([c]1)[C]2[C][c][c][N]2;144.0801:[c]1[c]c([C])[c]c2c1[N][C][C]2[c] 285.151749608 CNP0233716 C21H19N 103.0545:[C8H7]+;115.0548:[C9H7]+;118.0665:[C8H8N]+;130.0649:[C9H9N-H]+;131.0688:[C9H9N]+;132.0812:[C9H9N]+H+;142.0649:[C10H8N]+;144.0801:[C10H9N]+H+ UHFFFAOYSA ZXBKACYTQXFSBP 68.16184560538557 103.0545_50.8;115.0548_13.4;118.0665_9.1;130.0649_999.0;131.0688_71.1;132.0812_15.9;142.0649_15.1;144.0801_9.0 8 14 491 491_CNP0233716 0.5312337824671352 0.553363034420804 InChI=1S/C16H19N3O2/c20-13-8-14(16-17-15(18-21-16)12-6-7-12)19(10-13)9-11-4-2-1-3-5-11/h1-5,12-14,20H,6-10H2 1798.0;2103.0;1625.0;753.0;1804.0;1113.0;1013.0;1001.0;1158.0;1113.0;2052.0 2 95.0507:[C]1[C][C]1c(n[c])[n];105.0448:[C]1[C][C]1c(n[c][C])[n];115.0548:[C]1([C][C]([c]o)[N][C]1)[O];118.0665:[c]1[c][c][c]c([c]1)[C][N][C];127.0861:[C]1([C][C]([c][n])N([C])[C]1)[O];130.0649:[c]1[c][c][c]c([c]1)[C][N][C][C];131.0688:[c]1[c][c][c]c([c]1)[C][N][C][C];132.0812:[c]1[c][c][c]c([c]1)[C][N][C][C];142.0649:[C]([C][C]c1n[c]no1)([C])[O];144.0801:[c]1[c][c][c]c([c]1)[C][N][C][C][C];159.0904:[c]1[c][c][c]c([c]1)[C]N([C])[C][c][n] 285.147726848 CNP0064370 C16H19N3O2 95.0507:[C5H5N2+H]+H+;105.0448:[C6H6N2-H]+;115.0548:[C5H7NO2+H]+H+;118.0665:[C8H9N-H]+;127.0861:[C6H9N2O+H]+H+;130.0649:[C9H9N-H]+;131.0688:[C9H9N]+;132.0812:[C9H10N]+;142.0649:[C6H7N2O2+2H]+H+;144.0801:[C10H11N-H]+;159.0904:[C10H10N2]+H+ UHFFFAOYSA QSUYOUQCWDKYLV 64.78547983419438 95.0507_12.4;105.0448_10.2;115.0548_13.4;118.0665_9.1;127.0861_11.7;130.0649_999.0;131.0688_71.1;132.0812_15.9;142.0649_15.1;144.0801_9.0;159.0904_16.4 11 14 491 491_CNP0064370 0.5431824203159157 0.5214717454942289 InChI=1S/C13H22N2O5/c1-8(11(17)18)14-10(16)9-6-5-7-15(9)20-12(19)13(2,3)4/h8-9H,5-7H2,1-4H3,(H,14,16)(H,17,18)/p-1 1158.0;610.0;865.0;1466.0;570.0 2 103.0545:[C]([C])([C])C(=O)O[N];115.0548:C([C])([C])([C])C(=O)O[N];130.0649:[C]1[C][C]N([C]1C(=[N])[O-])[O];159.0904:[C]([C][N]OC(C([C])([C])[C])=O)[O-];170.0588:[C]1[C][C][N][C]1C(=N[C]C(=O)[O])[O-] 285.14559535191006 CNP0039560 C13H21N2O5- 103.0545:[C4H6NO2+2H]+H+;115.0548:[C5H9NO2]+;130.0649:[C5H7N2O2+2H]+H+;159.0904:[C7H10NO3+2H]+H+;170.0588:[C7H9N2O3]+H+ UHFFFAOYSA UHANBOPCLYDXKQ 61.051778218578434 103.0545_50.8;115.0548_13.4;130.0649_999.0;159.0904_16.4;170.0588_30.5 5 14 491 491_CNP0039560 0.5599701224995457 0.5106860513440212 InChI=1S/C16H19N3O2/c1-2-6-14-17-18-15(21-14)13-9-10-19(11-13)16(20)12-7-4-3-5-8-12/h3-5,7-8,13H,2,6,9-11H2,1H3 1457.0;305.0;1396.0;1496.0;1396.0;1396.0;1700.0;1539.0;2252.0;1772.0 2 95.0507:[C]1[C][C]([C][N]1)[c][n];105.0448:[c]1[c][c][c]c([c]1)[C]=O;118.0665:[c]1[c][c][c]c([c]1)[C][N][C];130.0649:[c]1[c][c][c]c([c]1)[C][N][C][C];131.0688:[c]1[c][c][c]c([c]1)[C][N][C][C];132.0812:[c]1[c][c][c]c([c]1)[C][N][C][C];142.0649:[C]1[C][C]([C]N1[C]=O)c([n])o;144.0801:[c]1[c][c][c]c([c]1)[C]N([C][C])[C];170.0588:[c]1[c][c][c]c([c]1)C(N([C])[C][C][c])=O;175.0275:[C]1[C][C]([C]N1C([c])=O)c2nn[c]o2 285.147726848 CNP0013943 C16H19N3O2 95.0507:[C5H7N2]+;105.0448:[C7H5O]+;118.0665:[C8H7N]+H+;130.0649:[C9H9N-H]+;131.0688:[C9H9N]+;132.0812:[C9H9N]+H+;142.0649:[C6H7N2O2+2H]+H+;144.0801:[C10H11N-H]+;170.0588:[C11H10NO-2H]+;175.0275:[C8H7N3O2-2H]+ UHFFFAOYSA NJNBFTWWQZLDMN 59.78903328008169 95.0507_12.4;105.0448_10.2;118.0665_9.1;130.0649_999.0;131.0688_71.1;132.0812_15.9;142.0649_15.1;144.0801_9.0;170.0588_30.5;175.0275_7.5 10 14 491 491_CNP0013943 0.5292095899539603 0.4988998952748197 InChI=1S/C16H19N3O2/c17-12-13-6-2-3-7-14(13)18-15(20)19-10-11-21-16(19)8-4-1-5-9-16/h2-3,6-7H,1,4-5,8-11H2,(H,18,20) 1070.0;1937.0;1101.0;1201.0;1001.0;1201.0;1025.0;2020.0 2 103.0545:[C]([C][N]C(=[N])[O])[O];105.0448:[c]([c])c(c([c])C#N)[N];115.0548:[C]1[C]N(C(=[N])[O])[C]O1;130.0649:[C]1[C]N(C(=[N])[O])[C]([C])O1;142.0649:[C]([C])[C]1N([C][C]O1)C(=[N])[O];144.0801:[C]([C])[C]1N([C][C]O1)C(=[N])[O];170.0588:[c]1[c][c]c(C#N)c([c]1)N=[C][N][C][C];175.0275:[C]1[C]N(C(=N[c]c([c])C#N)[O])[C]O1 285.147726848 CNP0025164 C16H19N3O2 103.0545:[C3H5N2O2+H]+H+;105.0448:[C6H3N2+H]+H+;115.0548:[C4H5N2O2+H]+H+;130.0649:[C5H7N2O2+2H]+H+;142.0649:[C6H9N2O2]+H+;144.0801:[C6H9N2O2+2H]+H+;170.0588:[C10H7N3]+H+;175.0275:[C8H6N3O2-H]+ UHFFFAOYSA SIRWNYOUMDKFCI 58.40915835377199 103.0545_50.8;105.0448_10.2;115.0548_13.4;130.0649_999.0;142.0649_15.1;144.0801_9.0;170.0588_30.5;175.0275_7.5 8 14 491 491_CNP0025164 0.5143552571467788 0.4982164895809212 InChI=1S/C16H19N3O2/c1-11(2)9-15(20)17-7-8-18-16(21)14-10-12-5-3-4-6-13(12)19-14/h3-6,9-10,19H,7-8H2,1-2H3,(H,17,20)(H,18,21) 1674.0;696.0;448.0;1061.0;1160.0;1573.0;865.0;1731.0 2 103.0545:[c]1[c][c]c([c][c])[c][c]1;115.0548:[C]([C]N=[C][O])N=[C][O];118.0665:[c]1[c][c]c2[c][c]nc2[c]1;127.0861:[C]([C]N=C([C]=[C][C])[O])[N];130.0649:[C]([C]N=C([C])[O])N=[C][O];142.0649:[C]([C]N=[C][O])N=C([c][n])[O];144.0801:[c]1[c][c]c2[c]c([C]=[N])nc2[c]1;170.0588:[c]1[c][c]c([c][c]C(=N[C][C])[O])[c][c]1 285.14772684800005 CNP0395369 C16H19N3O2 103.0545:[C8H5+H]+H+;115.0548:[C4H6N2O2]+H+;118.0665:[C8H6N+H]+H+;127.0861:[C6H9N2O+H]+H+;130.0649:[C5H7N2O2+2H]+H+;142.0649:[C5H7N3O2]+H+;144.0801:[C9H5N2+2H]+H+;170.0588:[C11H10NO-2H]+ UHFFFAOYSA DMDAYTJRIACGHL 58.32914801147115 103.0545_50.8;115.0548_13.4;118.0665_9.1;127.0861_11.7;130.0649_999.0;142.0649_15.1;144.0801_9.0;170.0588_30.5 8 14 491 491_CNP0395369 0.5436555872161356 0.4544814439445347 InChI=1S/C16H19N3O2/c1-9(2)5-6-19-8-17-13-12-7-10(3)11(4)18-15(12)21-14(13)16(19)20/h7-9H,5-6H2,1-4H3 1158.0;2142.0;1101.0;2139.0;2239.0;2339.0;2272.0;2339.0;1761.0;1529.0 2 95.0507:[C]([C][C][C])n[c][n];118.0665:c([C])([c][c][c]n[c])[c][C];127.0861:[C]([C][C][C])n([c][n])c=O;130.0649:c1([C])[c]c([c][c])[c]nc1[C];131.0688:c1([C])[c]c([c][c])[c]nc1[C];132.0812:c1([C])[c]c([c][c])[c]nc1[C];144.0801:[c]([C])c([C])n[c]c([c])[c]n[c];159.0904:c1([C])[c]c(c([c])n[c])[c]nc1[C];170.0588:c1([C])[c]c2c(c([c])oc2nc1[C])[n];175.0275:[c]([C])nc1[c]c2c(c(n[c]n2)=O)o1 285.147726848 CNP0396605 C16H19N3O2 95.0507:[C5H9N2-2H]+;118.0665:[C8H8N]+;127.0861:[C6H9N2O+H]+H+;130.0649:[C9H7N]+H+;131.0688:[C9H7N+H]+H+;132.0812:[C9H7N+2H]+H+;144.0801:[C9H8N2]+;159.0904:[C10H8N2+2H]+H+;170.0588:[C10H7N2O-H]+;175.0275:[C8H4N3O2]+H+ UHFFFAOYSA AYTPXEWACPRFCK 53.208827822231626 95.0507_12.4;118.0665_9.1;127.0861_11.7;130.0649_999.0;131.0688_71.1;132.0812_15.9;144.0801_9.0;159.0904_16.4;170.0588_30.5;175.0275_7.5 10 14 491 491_CNP0396605 0.5040292905227329 0.4505128312642844 InChI=1S/C16H19N3O2/c20-13-8-14(19(10-13)9-11-6-7-11)16-17-15(18-21-16)12-4-2-1-3-5-12/h1-5,11,13-14,20H,6-10H2 2444.0;1625.0;1904.0;1804.0;1725.0;1798.0;1916.0;1158.0;1731.0;2203.0 2 105.0448:[c]([c])c([c][c])-c([n])[n];115.0548:[C]1([C][C]([c]o)[N][C]1)[O];118.0665:[c]1[c][c][c]c([c]1)-[c]n[c];127.0861:[C]1([C][C]([c][n])N([C])[C]1)[O];130.0649:[C]1([C][C](c([n])o)[N][C]1)[O];131.0688:[c]1[c][c][c]c([c]1)-c(n[c])[n];132.0812:[C]1[C][C]1[C]N2[C][C][C][C]2[c];142.0649:[C]([C][C]c1n[c]no1)([C])[O];144.0801:[C]1([C][C](c([n])o[n])[N][C]1)[O];159.0904:[c]1[c][c][c]c([c]1)-c(n[c][C][C])[n] 285.147726848 CNP0012805 C16H19N3O2 105.0448:[C6H4N2]+H+;115.0548:[C5H7NO2+H]+H+;118.0665:[C8H5N+2H]+H+;127.0861:[C6H9N2O+H]+H+;130.0649:[C5H7N2O2+2H]+H+;131.0688:[C8H5N2+H]+H+;132.0812:[C9H12N-2H]+;142.0649:[C6H7N2O2+2H]+H+;144.0801:[C5H7N3O2+2H]+H+;159.0904:[C10H8N2+2H]+H+ UHFFFAOYSA NEDGEJRAGACATF 52.744198888289205 105.0448_10.2;115.0548_13.4;118.0665_9.1;127.0861_11.7;130.0649_999.0;131.0688_71.1;132.0812_15.9;142.0649_15.1;144.0801_9.0;159.0904_16.4 10 14 491 491_CNP0012805 0.507620973014256 0.2357837211873875 InChI=1S/C16H19N3O2/c20-16(18-7-5-14-10-17-11-19-14)4-2-12-1-3-15-13(9-12)6-8-21-15/h1,3,9-11H,2,4-8H2,(H,17,19)(H,18,20) 305.0;1056.0;1044.0;1256.0;1056.0;1573.0;1073.0;865.0 2 95.0507:[C][C]c1[c]n[c]n1;103.0545:[c]1[c]c([C])[c]c([C])[c]1;105.0448:[c]1[c][c][c][c]c1O[C];115.0548:[c]1[c]c([C][C])[c]c([C])[c]1;118.0665:[c]1[c]c([C][C])[c]c([C])[c]1;127.0861:[C]([C])C(=N[C][C][c][n])[O];159.0904:[c]1[c]c([C][C][C])[c]c2[C][C]Oc12;170.0588:[c]1[c]c([C][C][C]=[N])[c]c2[C][C]Oc12 285.147726848 CNP0401003 C16H19N3O2 95.0507:[C5H7N2]+;103.0545:[C8H7]+;105.0448:[C7H5O]+;115.0548:[C9H9-2H]+;118.0665:[C9H9]+H+;127.0861:[C6H10N2O]+H+;159.0904:[C11H9O+H]+H+;170.0588:[C11H10NO-2H]+ UHFFFAOYSA YWVXTYWFZZYILH 27.60459330321056 95.0507_12.4;103.0545_50.8;105.0448_10.2;115.0548_13.4;118.0665_9.1;127.0861_11.7;159.0904_16.4;170.0588_30.5 8 14 491 491_CNP0401003 0.45398973762455014 0.2178479483273872 InChI=1S/C16H19N3O2/c1-12(20)21-16-17-15(13-8-4-2-5-9-13)18-19(16)14-10-6-3-7-11-14/h3,6-7,10-11,13H,2,4-5,8-9H2,1H3 1718.0;1226.0;1922.0;1922.0;1256.0;1056.0;1574.0 2 95.0507:[C]([C])[C]([C])c([n])[n];105.0448:[c]1[c][c][c]c([c]1)-n[n];131.0688:[c]1[c][c][c]c([c]1)-nn[c][C];144.0801:[c]1[c][c][c]c([c]1)-nn[c][C][C];159.0904:[c]1[c][c][c]c([c]1)-n2[c]nc([C])n2;170.0588:[c]1[c][c][c]c([c]1)-n2[c]nc([C][C])n2;175.0275:[c]1[c][c][c]c([c]1)-n(c([n])O[C]=O)[n] 285.147726848 CNP0029191 C16H19N3O2 95.0507:[C5H7N2]+;105.0448:[C6H5N2]+;131.0688:[C8H6N2]+H+;144.0801:[C9H8N2]+;159.0904:[C9H6N3+2H]+H+;170.0588:[C10H8N3]+;175.0275:[C8H5N3O2]+ UHFFFAOYSA IPJQYXVFNOANDE 25.50474640586864 95.0507_12.4;105.0448_10.2;131.0688_71.1;144.0801_9.0;159.0904_16.4;170.0588_30.5;175.0275_7.5 7 14 491 491_CNP0029191 0.40651915298909524 0.2145318702717344 InChI=1S/C16H19N3O2/c1-10(2)7-19-9-17-14-12(15(19)20)5-11-8-21-16(3,4)6-13(11)18-14/h5,9H,1,6-8H2,2-4H3 710.0;1549.0;2068.0;1473.0;1681.0;1449.0;1013.0 2 95.0507:C(=[C])([C])[C]n[c][n];105.0448:[c]1[c][c]c(n[c])n[c]1;131.0688:C(=[C])([C])[C]n1[c]n[c][c][c]1;144.0801:c1([c][c][c]nc1[C][C]([C])[C])[C];159.0904:c1([c][c]c([n])nc1[C][C]([C])[C])[C];170.0588:C(=[C])([C])[C]n[c]nc1[c][c][c][c]n1;175.0275:c1([c]c2c(n[c]nc2=O)n[c]1)[C][O] 285.147726848 CNP0394726 C16H19N3O2 95.0507:[C5H8N2-H]+;105.0448:[C6H2N2+2H]+H+;131.0688:[C8H8N2-H]+;144.0801:[C10H11N-H]+;159.0904:[C10H11N2]+;170.0588:[C10H9N3-H]+;175.0275:[C8H4N3O2]+H+ UHFFFAOYSA AFVLGCDYSREJFH 25.11651355575069 95.0507_12.4;105.0448_10.2;131.0688_71.1;144.0801_9.0;159.0904_16.4;170.0588_30.5;175.0275_7.5 7 14 491 491_CNP0394726 0.4291976088313228 0.1974623445407345 InChI=1S/C16H19N3O2/c1-19-9-14(18-10-19)13-8-17-16(20)12(13)7-11-5-3-4-6-15(11)21-2/h3-6,9-10,12-13H,7-8H2,1-2H3,(H,17,20) 696.0;1056.0;808.0;2122.0;808.0;908.0 2 95.0507:c1([c]n([C])[c]n1)[C];103.0545:[c]1[c][c]c([C][C])[c][c]1;105.0448:[c]1[c][c]c([C])c([c]1)[O];127.0861:[C]([C]N=[C][O])[c][c]n[C];159.0904:[C]1([C])[C]([C]N=[C]1)c2[c]n([C])[c]n2;170.0588:[c]1[c][c]c([C][C]2[C][C]N=C2[O])[c][c]1 285.147726848 CNP0300216 C16H19N3O2 95.0507:[C5H6N2]+H+;103.0545:[C8H6]+H+;105.0448:[C7H6O-H]+;127.0861:[C6H8N2O+2H]+H+;159.0904:[C9H10N3-H]+;170.0588:[C11H10NO-2H]+ UHFFFAOYSA QXOUVDKYWQOWQA 23.11808332778571 95.0507_12.4;103.0545_50.8;105.0448_10.2;127.0861_11.7;159.0904_16.4;170.0588_30.5 6 14 491 491_CNP0300216 0.44575328405449255 0.1618507347775357 InChI=1S/C16H19N3O2/c1-16(2,3)14-10-17-12(9-18-14)15(20)19-11-7-5-6-8-13(11)21-4/h5-10H,1-4H3,(H,19,20) 865.0;1073.0;765.0;1585.0;1672.0 2 95.0507:[c]1[c][c][c]c([c]1)[O];144.0801:c1([c]nc([c]n1)C([C])([C])[C])[C];159.0904:c1([c]nc([c]n1)C([C])([C])[C])[C]=[N];170.0588:[c]1[c][c]c([c][c]1)N=C(c([c])n[c])[O];175.0275:c1([c]n[c][c]n1)C(=N[c][c]O[C])[O] 285.147726848 CNP0091262 C16H19N3O2 95.0507:[C6H4O+2H]+H+;144.0801:[C9H9N2-H]+;159.0904:[C9H10N3-H]+;170.0588:[C10H6N2O]+;175.0275:[C8H6N3O2-H]+ UHFFFAOYSA CLXKVFIQQZTGNY 18.94882177132533 95.0507_12.4;144.0801_9.0;159.0904_16.4;170.0588_30.5;175.0275_7.5 5 14 491 491_CNP0091262 0.3893236226483516 0.1604722276333023 InChI=1S/C16H19N3O2/c1-18-9-13(17-10-18)12-8-19(2)16(21)14(12)15(20)11-6-4-3-5-7-11/h3-7,9-10,12,14-15,20H,8H2,1-2H3 696.0;1056.0;1244.0;1044.0;1922.0;2122.0 2 95.0507:c1([c]n([C])[c]n1)[C];103.0545:[c]1[c][c][c]c([c]1)[C][C];105.0448:c1([c]n([C])[c]n1)[C][C];115.0548:[C]([C]C(N([C])[C])=O)[O];159.0904:[c]1[c][c][c]c([c]1)[C]([C][C][c][c])[O];170.0588:[c]1[c][c][c]c([c]1)[C]([C][C]c([c])[n])[O] 285.147726848 CNP0135417 C16H19N3O2 95.0507:[C5H6N2]+H+;103.0545:[C8H6]+H+;105.0448:[C6H7N2-2H]+;115.0548:[C5H8NO2]+H+;159.0904:[C11H10O]+H+;170.0588:[C11H10NO-2H]+ UHFFFAOYSA UJMVRXMFOYOOMI 18.78743179541648 95.0507_12.4;103.0545_50.8;105.0448_10.2;115.0548_13.4;159.0904_16.4;170.0588_30.5 6 14 491 491_CNP0135417 0.4467496471208613 0.1604722276333023 InChI=1S/C16H19N3O2/c1-18-9-12(13-8-17-10-19(13)2)14(16(18)21)15(20)11-6-4-3-5-7-11/h3-8,10,12,14-15,20H,9H2,1-2H3 696.0;1056.0;1244.0;1044.0;1922.0;2122.0 2 95.0507:c1([c]n[c]n1[C])[C];103.0545:[c]1[c][c][c]c([c]1)[C][C];105.0448:c1([c]n[c]n1[C])[C][C];115.0548:[C]([C]C(N([C])[C])=O)[O];159.0904:[c]1[c][c][c]c([c]1)[C]([C][C][c][c])[O];170.0588:[c]1[c][c][c]c([c]1)[C]([C][C][c][c][n])[O] 285.147726848 CNP0177298 C16H19N3O2 95.0507:[C5H6N2]+H+;103.0545:[C8H6]+H+;105.0448:[C6H7N2-2H]+;115.0548:[C5H8NO2]+H+;159.0904:[C11H10O]+H+;170.0588:[C11H10NO-2H]+ UHFFFAOYSA JMYHTFRUOLQZJQ 18.78743179541648 95.0507_12.4;103.0545_50.8;105.0448_10.2;115.0548_13.4;159.0904_16.4;170.0588_30.5 6 14 491 491_CNP0177298 0.4414807717920358 0.0522542335686731 InChI=1S/C14H18F3N3/c15-14(16,17)11-6-13(20-12(18)19-11)9-2-7-1-8(4-9)5-10(13)3-7/h6-10H,1-5H2,(H3,18,19,20) 1044.0;1549.0;1492.0 2 95.0507:[C]1=[C][C][N]C(=[N])[N]1;118.0665:[C]1[C][C]2[C][C][C][C]([C]1)[C]2;175.0275:C1(=[C][C]([C])[N]C(=[N])[N]1)C(F)(F)F 285.145282236 CNP0029879 C14H18F3N3 95.0507:[C4H4N3]+H+;118.0665:[C9H12-2H]+;175.0275:[C6H5F3N3-H]+ UHFFFAOYSA RJNNFZUSMUWBSG 6.117711853770486 95.0507_12.4;118.0665_9.1;175.0275_7.5 3 14 491 491_CNP0029879 0.347049694220768 1.0 InChI=1S/C11H20N2O2/c1-8(2)7-9-11(15)12-6-4-3-5-10(14)13-9/h8-9H,3-7H2,1-2H3,(H,12,15)(H,13,14) 753.0;961.0;1061.0;961.0;1061.0;610.0;1509.0;1001.0;610.0;1421.0;708.0;1213.0;753.0;653.0;1061.0 2 55.0541:[C]([C][C])[C];70.0653:[C]([C][C])[C][N];72.0806:[C]([C][C])[C][N];84.0801:[C]([C])([C])[C][C][N];86.0963:[C]([C])([C])[C][C][N];100.0756:[C]([C][C]C(=[N])[O])[C];101.0601:[C]([C])N=C([C][N])[O];113.0348:[C]([C])(C(=[N])[O])N=[C][O];114.0912:[C]([C])([C])[C][C]C(=[N])[O];136.0762:[C]([C])([C])[C][C]([C][O])N=[C][C];137.0786:[C]1[C][C][C]=N[C]C(=N[C]1)[O];140.1433:[C]([C])[C]N=[C][C][C][C]([C])[C];168.1383:[C]([C][C])[C]N=C([C][C][C]([C])[C])[O];169.14:[C]([C][C])[C]N=C([C][C][C]([C])[C])[O];185.1647:[C]([C][C])[C]N=C([C]([C][C]([C])[C])[N])[O] 212.15247788 CNP0431172 C11H20N2O2 55.0541:[C4H8-H]+;70.0653:[C4H8N]+;72.0806:[C4H8N+H]+H+;84.0801:[C5H10N]+;86.0963:[C5H10N+H]+H+;100.0756:[C5H9NO]+H+;101.0601:[C4H6N2O+2H]+H+;113.0348:[C4H5N2O2]+;114.0912:[C6H11NO]+H+;136.0762:[C8H11NO-H]+;137.0786:[C7H9N2O]+;140.1433:[C9H15N+2H]+H+;168.1383:[C10H19NO-H]+;169.14:[C10H19NO]+;185.1647:[C10H19N2O+H]+H+ UHFFFAOYSA LPEJYDOQHAUJGY 299.64319934624064 55.0541_38.9;70.0653_26.1;72.0806_133.2;84.0801_40.5;86.0963_721.5;100.0756_133.2;101.0601_25.5;113.0348_66.6;114.0912_183.2;136.0762_133.2;137.0786_26.1;140.1433_999.0;168.1383_94.4;169.14_45.5;185.1647_327.5 15 29 492 492_CNP0431172 1.0 0.9022089928057364 InChI=1S/C11H20N2O2/c14-11(15)13-8-4-10(5-9-13)12-6-2-1-3-7-12/h10H,1-9H2,(H,14,15) 753.0;1113.0;653.0;958.0;753.0;1058.0;305.0;405.0;1213.0;1596.0;1256.0;1148.0 2 55.0541:[C][C][C][C];70.0653:[C][C][C][C][N];72.0806:[C][C][C][C][N];84.0801:[C]1[C][C][C][N][C]1;86.0963:[C]1[C][C][C][N][C]1;100.0756:[C]([C])N([C][C])[C]=O;114.0912:[C]1[C][C][C][C]N1[C][O];137.0786:[C]1[C][C]([C][C]N1[C]=O)[N][C];140.1433:[C]1[C][C][C]N([C]1)[C]([C])[C][C];141.1468:[C]1[C][C][C]N([C]1)[C]([C])[C][C];169.14:[C]([C])[C][N][C]1[C][C]N([C][C]1)[C]=O;185.1647:[C][C][C][C][N][C]1[C][C]N([C][C]1)[C][O] 212.15247788 CNP0036364 C11H20N2O2 55.0541:[C4H8-H]+;70.0653:[C4H8N]+;72.0806:[C4H8N+H]+H+;84.0801:[C5H10N]+;86.0963:[C5H10N+H]+H+;100.0756:[C5H7NO+2H]+H+;114.0912:[C6H10NO+H]+H+;137.0786:[C7H10N2O-H]+;140.1433:[C9H17N]+H+;141.1468:[C9H17N+H]+H+;169.14:[C9H14N2O+2H]+H+;185.1647:[C10H18N2O+2H]+H+ UHFFFAOYSA FJWVEDMJFKIJFB 270.3407890832603 55.0541_38.9;70.0653_26.1;72.0806_133.2;84.0801_40.5;86.0963_721.5;100.0756_133.2;114.0912_183.2;137.0786_26.1;140.1433_999.0;141.1468_88.8;169.14_45.5;185.1647_327.5 12 29 492 492_CNP0036364 0.8235860216907436 0.8901259982313442 InChI=1S/C11H20N2O2/c1-5-8(4)9-10(14)13(6-7(2)3)11(15)12-9/h7-9H,5-6H2,1-4H3,(H,12,15) 1001.0;710.0;610.0;961.0;1061.0;653.0;1058.0;696.0;653.0;665.0;710.0;610.0;653.0;753.0 2 55.0541:[C]([C])([C])[C];70.0653:[C]([C])([C])[C][N];72.0806:[C]([C])([C])[C][N];84.0801:[C]([C])[C]([C])[C][N];86.0963:[C]([C])[C]([C])[C][N];100.0756:[C]([C])([C])[C][N][C]=O;101.0601:[C]([C])[C][N]C(=[N])[O];113.0348:C1([C]N=C(N1[C])[O])=O;114.0912:[C]([C])[C]([C])[C]N=[C][O];137.0786:[C]([C])[C]([C])[C]1C([N][C]=N1)=O;168.1383:[C]([C])[C]([C])[C]C([N][C][C]([C])[C])=O;169.14:[C]([C])[C]([C])[C]C([N][C][C]([C])[C])=O;185.1647:[C]([C])[C]([C])[C]N=C([N][C][C]([C])[C])[O];186.1684:[C]([C])[C]([C])[C]N=C([N][C][C]([C])[C])[O] 212.15247788 CNP0401878 C11H20N2O2 55.0541:[C4H7]+;70.0653:[C4H9N-H]+;72.0806:[C4H9N]+H+;84.0801:[C5H10N]+;86.0963:[C5H10N+H]+H+;100.0756:[C5H9NO]+H+;101.0601:[C4H7N2O+H]+H+;113.0348:[C4H4N2O2]+H+;114.0912:[C6H11NO]+H+;137.0786:[C7H9N2O]+;168.1383:[C10H19NO-H]+;169.14:[C10H19NO]+;185.1647:[C10H20N2O]+H+;186.1684:[C10H20N2O+H]+H+ UHFFFAOYSA VAEXRDCKBGYSJT 266.7202019313061 55.0541_38.9;70.0653_26.1;72.0806_133.2;84.0801_40.5;86.0963_721.5;100.0756_133.2;101.0601_25.5;113.0348_66.6;114.0912_183.2;137.0786_26.1;168.1383_94.4;169.14_45.5;185.1647_327.5;186.1684_77.7 14 29 492 492_CNP0401878 0.8271994771146817 0.7210301658287172 InChI=1S/C11H20N2O2/c1-6(2)5-8-10(14)13-9(7(3)4)11(15)12-8/h6-9H,5H2,1-4H3,(H,12,15)(H,13,14) 753.0;961.0;1061.0;961.0;1061.0;610.0;1466.0;696.0;610.0;708.0;753.0;653.0;1061.0 2 55.0541:[C]([C])([C])[C];70.0653:[C]([C])([C])[C][N];72.0806:[C]([C])([C])[C][N];84.0801:[C]([C])([C])[C][C][N];86.0963:[C]([C])([C])[C][C][N];100.0756:[C]([C])([C])[C]C(=[N])[O];101.0601:[C]([C])[C](C(=[N])[O])[N];113.0348:C=1([C]N=C([C]N1)[O])[O];114.0912:[C]([C])([C])[C][C]C(=[N])[O];137.0786:[C]([C])([C])[C]1C(=N[C][C]=N1)[O];168.1383:[C]([C])([C])[C][C]N=C([C][C]([C])[C])[O];169.14:[C]([C])([C])[C][C]N=C([C][C]([C])[C])[O];185.1647:[C]([C])([C])[C][C]N=C([C]([C]([C])[C])[N])[O] 212.15247788 CNP0105788 C11H20N2O2 55.0541:[C4H8-H]+;70.0653:[C4H8N]+;72.0806:[C4H8N+H]+H+;84.0801:[C5H10N]+;86.0963:[C5H10N+H]+H+;100.0756:[C5H9NO]+H+;101.0601:[C4H6N2O+2H]+H+;113.0348:[C4H4N2O2]+H+;114.0912:[C6H11NO]+H+;137.0786:[C7H9N2O]+;168.1383:[C10H19NO-H]+;169.14:[C10H19NO]+;185.1647:[C10H19N2O+H]+H+ UHFFFAOYSA UPOUGDHEEGKEGS 216.05178571406725 55.0541_38.9;70.0653_26.1;72.0806_133.2;84.0801_40.5;86.0963_721.5;100.0756_133.2;101.0601_25.5;113.0348_66.6;114.0912_183.2;137.0786_26.1;168.1383_94.4;169.14_45.5;185.1647_327.5 13 29 492 492_CNP0105788 0.932730946578071 0.7210301658287172 InChI=1S/C11H20N2O2/c1-6(2)7-9(14)13-8(10(15)12-7)11(3,4)5/h6-8H,1-5H3,(H,12,15)(H,13,14) 753.0;961.0;1061.0;961.0;1061.0;610.0;1466.0;696.0;610.0;708.0;753.0;653.0;1061.0 2 55.0541:[C]([C])([C])[C];70.0653:[C]([C])([C])[C][N];72.0806:[C]([C])([C])[C][N];84.0801:C([C])([C])([C])[C][N];86.0963:C([C])([C])([C])[C][N];100.0756:[C]([C])([C])[C]C(=[N])[O];101.0601:[C]([C])[C](C(=[N])[O])[N];113.0348:C=1([C]N=C([C]N1)[O])[O];114.0912:C([C]C([C])([C])[C])(=[N])[O];137.0786:[C]([C])([C])[C]1[C]=N[C]C(=N1)[O];168.1383:[C]([C])([C])[C]N=C([C]C([C])([C])[C])[O];169.14:[C]([C])([C])[C]N=C([C]C([C])([C])[C])[O];185.1647:[C]([C])([C])[C]N=C([C](C([C])([C])[C])[N])[O] 212.15247788 CNP0314090 C11H20N2O2 55.0541:[C4H8-H]+;70.0653:[C4H8N]+;72.0806:[C4H8N+H]+H+;84.0801:[C5H10N]+;86.0963:[C5H10N+H]+H+;100.0756:[C5H9NO]+H+;101.0601:[C4H6N2O+2H]+H+;113.0348:[C4H4N2O2]+H+;114.0912:[C6H11NO]+H+;137.0786:[C7H9N2O]+;168.1383:[C10H19NO-H]+;169.14:[C10H19NO]+;185.1647:[C10H19N2O+H]+H+ UHFFFAOYSA VURRRCSZDGSKAF 216.05178571406725 55.0541_38.9;70.0653_26.1;72.0806_133.2;84.0801_40.5;86.0963_721.5;100.0756_133.2;101.0601_25.5;113.0348_66.6;114.0912_183.2;137.0786_26.1;168.1383_94.4;169.14_45.5;185.1647_327.5 13 29 492 492_CNP0314090 0.9322036860002533 0.7210301658287172 InChI=1S/C11H20N2O2/c1-5-7(4)9-11(15)12-8(6(2)3)10(14)13-9/h6-9H,5H2,1-4H3,(H,12,15)(H,13,14) 753.0;961.0;1061.0;961.0;1061.0;610.0;1466.0;696.0;610.0;708.0;753.0;653.0;1061.0 2 55.0541:[C]([C])([C])[C];70.0653:[C]([C])([C])[C][N];72.0806:[C]([C])([C])[C][N];84.0801:[C]([C])[C]([C])[C][N];86.0963:[C]([C])[C]([C])[C][N];100.0756:[C]([C])([C])[C]C(=[N])[O];101.0601:[C]([C])[C](C(=[N])[O])[N];113.0348:C=1([C]N=C([C]N1)[O])[O];114.0912:[C]([C])[C]([C])[C]C(=[N])[O];137.0786:[C]([C])([C])[C]1[C]=N[C]C(=N1)[O];168.1383:[C]([C])[C]([C])[C]C(=N[C][C]([C])[C])[O];169.14:[C]([C])[C]([C])[C]C(=N[C][C]([C])[C])[O];185.1647:[C]([C])[C]([C])[C](C(=N[C][C]([C])[C])[O])[N] 212.15247788 CNP0320790 C11H20N2O2 55.0541:[C4H8-H]+;70.0653:[C4H8N]+;72.0806:[C4H8N+H]+H+;84.0801:[C5H10N]+;86.0963:[C5H10N+H]+H+;100.0756:[C5H9NO]+H+;101.0601:[C4H6N2O+2H]+H+;113.0348:[C4H4N2O2]+H+;114.0912:[C6H11NO]+H+;137.0786:[C7H9N2O]+;168.1383:[C10H19NO-H]+;169.14:[C10H19NO]+;185.1647:[C10H19N2O+H]+H+ UHFFFAOYSA XIQXUFYJMBDYSU 216.05178571406725 55.0541_38.9;70.0653_26.1;72.0806_133.2;84.0801_40.5;86.0963_721.5;100.0756_133.2;101.0601_25.5;113.0348_66.6;114.0912_183.2;137.0786_26.1;168.1383_94.4;169.14_45.5;185.1647_327.5 13 29 492 492_CNP0320790 0.932730946578071 1.0 InChI=1S/C11H20N2O2/c1-8(2)7-9-11(15)12-6-4-3-5-10(14)13-9/h8-9H,3-7H2,1-2H3,(H,12,15)(H,13,14) 1061.0;753.0;653.0;1061.0;1278.0;1366.0;961.0;1266.0;1061.0;1478.0;1170.0;610.0;710.0;1001.0;1001.0;610.0;710.0;1018.0;1421.0;1213.0;448.0;753.0;653.0;348.0;1061.0 2 44.0501:[C]([C])[N];55.0545:[C]([C][C])[C];72.0445:[C]([C])C(=[N])[O];72.0809:[C]([C][C])[C][N];81.0696:[C]([C])([C])[C][C][C];83.0484:[C]([C])[C][C][C][O];84.0811:[C]([C])([C])[C][C][N];85.0407:[C]([C])(C(=[N])[O])[N];86.0966:[C]([C])([C])[C][C][N];97.0663:[C]([C][C][C]=[N])[C][N];98.0967:[C]([C])([C])[C][C][C]=[N];100.0763:[C]([C][C]C(=[N])[O])[C];101.0816:[C]([C][C]C(=[N])[O])[C];113.0362:[C]([C])(C(=[N])[O])N=[C][O];114.0424:[C]([C])(C(=[N])[O])N=[C][O];114.0916:[C]([C])([C])[C][C]C(=[N])[O];115.0937:[C]([C])([C])[C][C]C(=[N])[O];129.1024:[C]([C])([C])[C][C](C(=[N])[O])[N];136.0763:[C]([C])([C])[C][C]([C][O])N=[C][C];140.1436:[C]([C])[C]N=[C][C][C][C]([C])[C];157.0972:[C]1[C][C]C(=N[C]C(=N[C]1)[O])[O];168.1388:[C]([C][C])[C]N=C([C][C][C]([C])[C])[O];169.1428:[C]([C][C])[C]N=C([C][C][C]([C])[C])[O];170.1026:[C]1[C][C]C(=N[C]([C])C(=N[C]1)[O])[O];185.1649:[C]([C][C])[C]N=C([C]([C][C]([C])[C])[N])[O] 212.15247788 CNP0431172 C11H20N2O2 44.0501:[C2H4N+H]+H+;55.0545:[C4H8-H]+;72.0445:[C3H5NO]+H+;72.0809:[C4H8N+H]+H+;81.0696:[C6H8]+H+;83.0484:[C5H8O-H]+;84.0811:[C5H10N]+;85.0407:[C3H4N2O]+H+;86.0966:[C5H10N+H]+H+;97.0663:[C5H6N2+2H]+H+;98.0967:[C6H9N+2H]+H+;100.0763:[C5H9NO]+H+;101.0816:[C5H9NO+H]+H+;113.0362:[C4H5N2O2]+;114.0424:[C4H5N2O2]+H+;114.0916:[C6H11NO]+H+;115.0937:[C6H11NO+H]+H+;129.1024:[C6H11N2O+H]+H+;136.0763:[C8H11NO-H]+;140.1436:[C9H15N+2H]+H+;157.0972:[C7H11N2O2+H]+H+;168.1388:[C10H19NO-H]+;169.1428:[C10H19NO]+;170.1026:[C8H13N2O2]+H+;185.1649:[C10H19N2O+H]+H+ UHFFFAOYSA LPEJYDOQHAUJGY 385.9352532264811 44.0501_17.9;55.0545_66.6;72.0445_30.7;72.0809_409.8;81.0696_11.3;83.0484_16.7;84.0811_76.8;85.0407_38.4;86.0966_563.5;97.0663_12.3;98.0967_13.3;100.0763_153.7;101.0816_10.2;113.0362_14.3;114.0424_14.3;114.0916_333.0;115.0937_14.6;129.1024_14.3;136.0763_43.5;140.1436_999.0;157.0972_10.2;168.1388_409.8;169.1428_53.8;170.1026_13.3;185.1649_333.0 25 38 495 495_CNP0431172 0.9848955845847214 0.900013529803137 InChI=1S/C11H20N2O2/c1-5-8(4)9-10(14)13(6-7(2)3)11(15)12-9/h7-9H,5-6H2,1-4H3,(H,12,15) 405.0;710.0;610.0;1001.0;348.0;653.0;610.0;753.0;710.0;1453.0;958.0;961.0;1061.0;710.0;1761.0;653.0;753.0;696.0;796.0;653.0;610.0;1058.0 2 55.0545:[C]([C])([C])[C];72.0809:[C]([C])([C])[C][N];73.0847:[C]([C])([C])[C][N];81.0696:[C]([C])[C]([C])[C][C];83.0484:[C]([C])([C])[C][C]=O;84.0811:[C]([C])[C]([C])[C][N];86.0966:[C]([C])[C]([C])[C][N];97.0663:[C]([C])[C]([C])[C][C]=O;98.0967:[C]([C])[C]([C])[C]([C])[N];100.0763:[C]([C])([C])[C][N][C]=O;101.0816:[C]([C])([C])[C][N][C]=O;113.0362:C1([C]N=C(N1[C])[O])=O;114.0424:C1([C]N=C(N1[C])[O])=O;114.0916:[C]([C])[C]([C])[C]N=[C][O];115.0937:[C]([C])([C])[C][N]C(=[N])[O];129.1024:[C]([C])[C]([C])[C]N=C([N])[O];157.0972:[C]([C])[C]([C])[C]1C([N]C(=N1)[O])=O;168.1388:[C]([C])[C]([C])[C]C([N][C][C]([C])[C])=O;169.1428:[C]([C])[C]([C])[C]C([N][C][C]([C])[C])=O;170.1026:[C]([C])[C]([C])[C]1C(N([C])C(=N1)[O])=O;185.1649:[C]([C])[C]([C])[C]N=C([N][C][C]([C])[C])[O];186.1674:[C]([C])[C]([C])[C]N=C([N][C][C]([C])[C])[O] 212.15247788 CNP0401878 C11H20N2O2 55.0545:[C4H7]+;72.0809:[C4H9N]+H+;73.0847:[C4H9N+H]+H+;81.0696:[C6H10-H]+;83.0484:[C5H7O]+;84.0811:[C5H10N]+;86.0966:[C5H10N+H]+H+;97.0663:[C6H10O-H]+;98.0967:[C6H10N+H]+H+;100.0763:[C5H9NO]+H+;101.0816:[C5H9NO+H]+H+;113.0362:[C4H4N2O2]+H+;114.0424:[C4H4N2O2+H]+H+;114.0916:[C6H11NO]+H+;115.0937:[C5H10N2O]+H+;129.1024:[C6H11N2O+H]+H+;157.0972:[C7H11N2O2+H]+H+;168.1388:[C10H19NO-H]+;169.1428:[C10H19NO]+;170.1026:[C8H13N2O2]+H+;185.1649:[C10H20N2O]+H+;186.1674:[C10H20N2O+H]+H+ UHFFFAOYSA VAEXRDCKBGYSJT 347.3469495318328 55.0545_66.6;72.0809_409.8;73.0847_41.0;81.0696_11.3;83.0484_16.7;84.0811_76.8;86.0966_563.5;97.0663_12.3;98.0967_13.3;100.0763_153.7;101.0816_10.2;113.0362_14.3;114.0424_14.3;114.0916_333.0;115.0937_14.6;129.1024_14.3;157.0972_10.2;168.1388_409.8;169.1428_53.8;170.1026_13.3;185.1649_333.0;186.1674_33.3 22 38 495 495_CNP0401878 1.0 0.833176597543729 InChI=1S/C11H20N2O2/c14-11(15)13-8-4-10(5-9-13)12-6-2-1-3-7-12/h10H,1-9H2,(H,14,15) 653.0;1058.0;753.0;1213.0;653.0;1213.0;1058.0;1596.0;1158.0;305.0;405.0;915.0;696.0;1256.0;1539.0;1058.0;1148.0;1248.0;1553.0;653.0;753.0 2 44.0501:[C]([C])[N];55.0545:[C][C][C][C];72.0445:[C]([C])[N][C]=O;72.0809:[C][C][C][C][N];73.0847:[C][C][C][C][N];84.0811:[C]1[C][C][C][N][C]1;86.0966:[C]1[C][C][C][N][C]1;97.0663:[C]1[C][C]([C][C][N]1)[N];98.0967:[C]1[C][C][C]N([C]1)[C];100.0763:[C]([C])N([C][C])[C]=O;101.0816:[C]([C])N([C][C])[C][O];113.0362:[C]([C][C][C])[N]C(=O)[O];114.0916:[C]1[C][C][C][C]N1[C][O];115.0937:[C]1[C][C][C][C]N1[C][O];129.1024:[C]1[C][C]([C][C]N1[C][O])[N];140.1436:[C]1[C][C][C]N([C]1)[C]([C])[C][C];141.1469:[C]1[C][C][C]N([C]1)[C]([C])[C][C];157.0972:[C]1[C][C]([C][C]N1C(=O)[O])[N][C];169.1428:[C]([C])[C][N][C]1[C][C]N([C][C]1)[C]=O;170.1026:[C]([C])[N][C]1[C][C]N([C][C]1)C(=O)[O];185.1649:[C][C][C][C][N][C]1[C][C]N([C][C]1)[C][O] 212.15247788 CNP0036364 C11H20N2O2 44.0501:[C2H4N+H]+H+;55.0545:[C4H8-H]+;72.0445:[C3H3NO+2H]+H+;72.0809:[C4H8N+H]+H+;73.0847:[C4H8N+2H]+H+;84.0811:[C5H10N]+;86.0966:[C5H10N+H]+H+;97.0663:[C5H8N2]+H+;98.0967:[C6H11N]+H+;100.0763:[C5H7NO+2H]+H+;101.0816:[C5H9NO+H]+H+;113.0362:[C5H8NO2-H]+;114.0916:[C6H10NO+H]+H+;115.0937:[C6H10NO+2H]+H+;129.1024:[C6H10N2O+2H]+H+;140.1436:[C9H17N]+H+;141.1469:[C9H17N+H]+H+;157.0972:[C7H12N2O2]+H+;169.1428:[C9H14N2O+2H]+H+;170.1026:[C8H14N2O2]+;185.1649:[C10H18N2O+2H]+H+ UHFFFAOYSA FJWVEDMJFKIJFB 321.552221155417 44.0501_17.9;55.0545_66.6;72.0445_30.7;72.0809_409.8;73.0847_41.0;84.0811_76.8;86.0966_563.5;97.0663_12.3;98.0967_13.3;100.0763_153.7;101.0816_10.2;113.0362_14.3;114.0916_333.0;115.0937_14.6;129.1024_14.3;140.1436_999.0;141.1469_97.3;157.0972_10.2;169.1428_53.8;170.1026_13.3;185.1649_333.0 21 38 495 495_CNP0036364 0.8169381751458957 0.8021101230619105 InChI=1S/C11H20N2O2/c1-6(2)5-8-10(14)13-9(7(3)4)11(15)12-8/h6-9H,5H2,1-4H3,(H,12,15)(H,13,14) 448.0;1509.0;753.0;653.0;753.0;348.0;1058.0;1061.0;1061.0;1278.0;1366.0;961.0;1266.0;1061.0;1478.0;1170.0;610.0;710.0;696.0;796.0;610.0;710.0;1018.0 2 44.0501:[C]([C])[N];55.0545:[C]([C])([C])[C];72.0445:[C]([C])C(=[N])[O];72.0809:[C]([C])([C])[C][N];81.0696:[C]([C])([C])[C][C][C];83.0484:[C]([C])[C][C][C][O];84.0811:[C]([C])([C])[C][C][N];85.0407:[C]([C])(C(=[N])[O])[N];86.0966:[C]([C])([C])[C][C][N];97.0663:[C]([C])([C])[C]([C]=[N])[N];98.0967:[C]([C])([C])[C][C][C]=[N];100.0763:[C]([C])([C])[C]C(=[N])[O];101.0816:[C]([C])([C])[C]C(=[N])[O];113.0362:C=1([C]N=C([C]N1)[O])[O];114.0424:C=1([C]N=C([C]N1)[O])[O];114.0916:[C]([C])([C])[C][C]C(=[N])[O];115.0937:[C]([C])([C])[C][C]C(=[N])[O];129.1024:[C]([C])([C])[C][C](C(=[N])[O])[N];157.0972:[C]([C])([C])[C]1C(=N[C]C(=N1)[O])[O];168.1388:[C]([C])([C])[C][C]N=C([C][C]([C])[C])[O];169.1428:[C]([C])([C])[C][C]N=C([C][C]([C])[C])[O];170.1026:[C]([C])([C])[C]1C(=N[C]([C])C(=N1)[O])[O];185.1649:[C]([C])([C])[C][C]N=C([C]([C]([C])[C])[N])[O] 212.15247788 CNP0105788 C11H20N2O2 44.0501:[C2H3N+2H]+H+;55.0545:[C4H8-H]+;72.0445:[C3H4NO+H]+H+;72.0809:[C4H8N+H]+H+;81.0696:[C6H8]+H+;83.0484:[C5H8O-H]+;84.0811:[C5H10N]+;85.0407:[C3H4N2O]+H+;86.0966:[C5H10N+H]+H+;97.0663:[C5H6N2+2H]+H+;98.0967:[C6H9N+2H]+H+;100.0763:[C5H9NO]+H+;101.0816:[C5H9NO+H]+H+;113.0362:[C4H4N2O2]+H+;114.0424:[C4H4N2O2+H]+H+;114.0916:[C6H11NO]+H+;115.0937:[C6H11NO+H]+H+;129.1024:[C6H11N2O+H]+H+;157.0972:[C7H11N2O2+H]+H+;168.1388:[C10H19NO-H]+;169.1428:[C10H19NO]+;170.1026:[C8H13N2O2]+H+;185.1649:[C10H19N2O+H]+H+ UHFFFAOYSA UPOUGDHEEGKEGS 309.5625734594224 44.0501_17.9;55.0545_66.6;72.0445_30.7;72.0809_409.8;81.0696_11.3;83.0484_16.7;84.0811_76.8;85.0407_38.4;86.0966_563.5;97.0663_12.3;98.0967_13.3;100.0763_153.7;101.0816_10.2;113.0362_14.3;114.0424_14.3;114.0916_333.0;115.0937_14.6;129.1024_14.3;157.0972_10.2;168.1388_409.8;169.1428_53.8;170.1026_13.3;185.1649_333.0 23 38 495 495_CNP0105788 0.9186244271562239 0.7833518894132846 InChI=1S/C11H20N2O2/c1-6(2)7-9(14)13-8(10(15)12-7)11(3,4)5/h6-8H,1-5H3,(H,12,15)(H,13,14) 448.0;753.0;753.0;653.0;348.0;1061.0;1061.0;1278.0;1366.0;961.0;1061.0;1478.0;1170.0;610.0;710.0;696.0;796.0;610.0;710.0;1018.0 2 55.0545:[C]([C])([C])[C];72.0809:[C]([C])([C])[C][N];81.0696:[C][C]C([C])([C])[C];83.0484:[C]([C][C]([C])[C])[O];84.0811:C([C])([C])([C])[C][N];86.0966:C([C])([C])([C])[C][N];97.0663:[C]([C])([C])[C]([C]=[N])[N];98.0967:[C]([C]C([C])([C])[C])=[N];100.0763:[C]([C])([C])[C]C(=[N])[O];101.0816:[C]([C])([C])[C]C(=[N])[O];113.0362:C=1([C]N=C([C]N1)[O])[O];114.0424:C=1([C]N=C([C]N1)[O])[O];114.0916:C([C]C([C])([C])[C])(=[N])[O];115.0937:C([C]C([C])([C])[C])(=[N])[O];129.1024:C([C](C([C])([C])[C])[N])(=[N])[O];157.0972:[C]([C])([C])[C]1C(=N[C]C(=N1)[O])[O];168.1388:[C]([C])([C])[C]N=C([C]C([C])([C])[C])[O];169.1428:[C]([C])([C])[C]N=C([C]C([C])([C])[C])[O];170.1026:C=1([C]N=C([C](C([C])([C])[C])N1)[O])[O];185.1649:[C]([C])([C])[C]N=C([C](C([C])([C])[C])[N])[O] 212.15247788 CNP0314090 C11H20N2O2 55.0545:[C4H8-H]+;72.0809:[C4H8N+H]+H+;81.0696:[C6H8]+H+;83.0484:[C5H8O-H]+;84.0811:[C5H10N]+;86.0966:[C5H10N+H]+H+;97.0663:[C5H6N2+2H]+H+;98.0967:[C6H9N+2H]+H+;100.0763:[C5H9NO]+H+;101.0816:[C5H9NO+H]+H+;113.0362:[C4H4N2O2]+H+;114.0424:[C4H4N2O2+H]+H+;114.0916:[C6H11NO]+H+;115.0937:[C6H11NO+H]+H+;129.1024:[C6H11N2O+H]+H+;157.0972:[C7H11N2O2+H]+H+;168.1388:[C10H19NO-H]+;169.1428:[C10H19NO]+;170.1026:[C8H13N2O2]+H+;185.1649:[C10H19N2O+H]+H+ UHFFFAOYSA VURRRCSZDGSKAF 302.3231098061584 55.0545_66.6;72.0809_409.8;81.0696_11.3;83.0484_16.7;84.0811_76.8;86.0966_563.5;97.0663_12.3;98.0967_13.3;100.0763_153.7;101.0816_10.2;113.0362_14.3;114.0424_14.3;114.0916_333.0;115.0937_14.6;129.1024_14.3;157.0972_10.2;168.1388_409.8;169.1428_53.8;170.1026_13.3;185.1649_333.0 20 38 495 495_CNP0314090 0.867348827305074 0.7833518894132846 InChI=1S/C11H20N2O2/c1-5-7(4)9-11(15)12-8(6(2)3)10(14)13-9/h6-9H,5H2,1-4H3,(H,12,15)(H,13,14) 448.0;753.0;753.0;653.0;348.0;1061.0;1061.0;1278.0;1366.0;961.0;1061.0;1478.0;1170.0;610.0;710.0;696.0;796.0;610.0;710.0;1018.0 2 55.0545:[C]([C])([C])[C];72.0809:[C]([C])([C])[C][N];81.0696:[C]([C])[C]([C])[C][C];83.0484:[C]([C])([C])[C][C][O];84.0811:[C]([C])[C]([C])[C][N];86.0966:[C]([C])[C]([C])[C][N];97.0663:[C]([C])([C])[C]([C]=[N])[N];98.0967:[C]([C])[C]([C])[C][C]=[N];100.0763:[C]([C])([C])[C]C(=[N])[O];101.0816:[C]([C])([C])[C]C(=[N])[O];113.0362:C=1([C]N=C([C]N1)[O])[O];114.0424:C=1([C]N=C([C]N1)[O])[O];114.0916:[C]([C])[C]([C])[C]C(=[N])[O];115.0937:[C]([C])[C]([C])[C]C(=[N])[O];129.1024:[C]([C])[C]([C])[C](C(=[N])[O])[N];157.0972:[C]([C])([C])[C]1C(=N[C]C(=N1)[O])[O];168.1388:[C]([C])[C]([C])[C]C(=N[C][C]([C])[C])[O];169.1428:[C]([C])[C]([C])[C]C(=N[C][C]([C])[C])[O];170.1026:[C]([C])[C]([C])[C]1C(=N[C]C(=N1)[O])[O];185.1649:[C]([C])[C]([C])[C](C(=N[C][C]([C])[C])[O])[N] 212.15247788 CNP0320790 C11H20N2O2 55.0545:[C4H8-H]+;72.0809:[C4H8N+H]+H+;81.0696:[C6H8]+H+;83.0484:[C5H8O-H]+;84.0811:[C5H10N]+;86.0966:[C5H10N+H]+H+;97.0663:[C5H6N2+2H]+H+;98.0967:[C6H9N+2H]+H+;100.0763:[C5H9NO]+H+;101.0816:[C5H9NO+H]+H+;113.0362:[C4H4N2O2]+H+;114.0424:[C4H4N2O2+H]+H+;114.0916:[C6H11NO]+H+;115.0937:[C6H11NO+H]+H+;129.1024:[C6H11N2O+H]+H+;157.0972:[C7H11N2O2+H]+H+;168.1388:[C10H19NO-H]+;169.1428:[C10H19NO]+;170.1026:[C8H13N2O2]+H+;185.1649:[C10H19N2O+H]+H+ UHFFFAOYSA XIQXUFYJMBDYSU 302.3231098061584 55.0545_66.6;72.0809_409.8;81.0696_11.3;83.0484_16.7;84.0811_76.8;86.0966_563.5;97.0663_12.3;98.0967_13.3;100.0763_153.7;101.0816_10.2;113.0362_14.3;114.0424_14.3;114.0916_333.0;115.0937_14.6;129.1024_14.3;157.0972_10.2;168.1388_409.8;169.1428_53.8;170.1026_13.3;185.1649_333.0 20 38 495 495_CNP0320790 0.9105986107881638 1.0 InChI=1S/C17H21N3O2/c1-12(2)10-16(21)18-8-9-19-17(22)15-11-13-6-4-5-7-14(13)20(15)3/h4-7,10-11H,8-9H2,1-3H3,(H,18,21)(H,19,22) 1325.0;1674.0;348.0;348.0;448.0;853.0 2 91.0548:[c]1[c][c]c([c])[c][c]1;103.0541:[c]1[c][c]c([c][c])[c][c]1;130.0652:[c]1[c][c]c2[c][c]n([C])c2[c]1;131.0685:[c]1[c][c]c2[c][c]n([C])c2[c]1;132.0802:[c]1[c][c]c2[c][c]n([C])c2[c]1;170.0596:[c]1[c][c]c2[c]c(C(=N[C])[O])nc2[c]1 299.16337691200005 CNP0315986 C17H21N3O2 91.0548:[C7H5+H]+H+;103.0541:[C8H5+H]+H+;130.0652:[C9H8N]+;131.0685:[C9H8N]+H+;132.0802:[C9H8N+H]+H+;170.0596:[C10H8N2O-2H]+ UHFFFAOYSA CLPGDJVPQLMZTC 84.82712948906106 91.0548_16.0;103.0541_33.3;130.0652_999.0;131.0685_66.6;132.0802_24.0;170.0596_30.6 6 6 501 501_CNP0315986 0.7135753845084462 0.9696784858731532 InChI=1S/C17H21N3O2/c1-10(2)7-14-16(21)20-15(17(22)19-14)8-11-9-18-13-6-4-3-5-12(11)13/h3-6,9-10,14-15,18H,7-8H2,1-2H3,(H,19,22)(H,20,21) 1773.0;1573.0;348.0;348.0;448.0;1936.0 2 91.0548:[c]1[c][c]c([c])[c][c]1;103.0541:[c]1[c][c]c([c][C])[c][c]1;130.0652:[c]1[c][c]c2c([C])[c]nc2[c]1;131.0685:[c]1[c][c]c2c([C])[c]nc2[c]1;132.0802:[c]1[c][c]c2c([C])[c]nc2[c]1;170.0596:[c]1[c][c]c(c([C][C]C(=[N])[O])[c])[c][c]1 299.163376912 CNP0171392 C17H21N3O2 91.0548:[C7H4+2H]+H+;103.0541:[C8H6]+H+;130.0652:[C9H8N]+;131.0685:[C9H8N]+H+;132.0802:[C9H8N+H]+H+;170.0596:[C11H9NO-H]+ UHFFFAOYSA BZUNCDPEEKFTCX 82.25504248391863 91.0548_16.0;103.0541_33.3;130.0652_999.0;131.0685_66.6;132.0802_24.0;170.0596_30.6 6 6 501 501_CNP0171392 0.9898762632454092 0.9696784858731532 InChI=1S/C17H21N3O2/c1-3-10(2)15-17(22)19-14(16(21)20-15)8-11-9-18-13-7-5-4-6-12(11)13/h4-7,9-10,14-15,18H,3,8H2,1-2H3,(H,19,22)(H,20,21) 1773.0;1573.0;348.0;348.0;448.0;1936.0 2 91.0548:[c]1[c][c]c([c])[c][c]1;103.0541:[c]1[c][c]c([c][C])[c][c]1;130.0652:[c]1[c][c]c2c([C])[c]nc2[c]1;131.0685:[c]1[c][c]c2c([C])[c]nc2[c]1;132.0802:[c]1[c][c]c2c([C])[c]nc2[c]1;170.0596:[c]1[c][c]c(c([C][C]C(=[N])[O])[c])[c][c]1 299.163376912 CNP0400604 C17H21N3O2 91.0548:[C7H4+2H]+H+;103.0541:[C8H6]+H+;130.0652:[C9H8N]+;131.0685:[C9H8N]+H+;132.0802:[C9H8N+H]+H+;170.0596:[C11H9NO-H]+ UHFFFAOYSA PGCNHGBQEYFZEX 82.25504248391863 91.0548_16.0;103.0541_33.3;130.0652_999.0;131.0685_66.6;132.0802_24.0;170.0596_30.6 6 6 501 501_CNP0400604 0.9898762632454092 0.964355893848144 InChI=1S/C17H21N3O2/c1-11(2)9-15-16(21)20(17(22)19-15)8-7-12-10-18-14-6-4-3-5-13(12)14/h3-6,10-11,15,18H,7-9H2,1-2H3,(H,19,22) 1773.0;1573.0;348.0;348.0;448.0;2344.0 2 91.0548:[c]1[c][c]c([c])[c][c]1;103.0541:[c]1[c][c]c([c][C])[c][c]1;130.0652:[c]1[c][c]c2c([C])[c]nc2[c]1;131.0685:[c]1[c][c]c2c([C])[c]nc2[c]1;132.0802:[c]1[c][c]c2c([C])[c]nc2[c]1;170.0596:[c]1[c][c]c(c([C][C][N][C][O])[c])[c][c]1 299.163376912 CNP0354978 C17H21N3O2 91.0548:[C7H4+2H]+H+;103.0541:[C8H6]+H+;130.0652:[C9H8N]+;131.0685:[C9H8N]+H+;132.0802:[C9H8N+H]+H+;170.0596:[C11H10NO-2H]+ UHFFFAOYSA NHWFXGGAUMGJJR 81.80354228099573 91.0548_16.0;103.0541_33.3;130.0652_999.0;131.0685_66.6;132.0802_24.0;170.0596_30.6 6 6 501 501_CNP0354978 0.9181087078753463 0.9077587191699245 InChI=1S/C17H21N3O2/c1-11(20-17(22)14-6-4-8-18-16(14)21)9-12-10-19-15-7-3-2-5-13(12)15/h2-3,5,7,10-11,14,19H,4,6,8-9H2,1H3,(H,18,21)(H,20,22) 1773.0;1573.0;348.0;348.0;448.0 2 91.0548:[c]1[c][c]c([c])[c][c]1;103.0541:[c]1[c][c]c([c][C])[c][c]1;130.0652:[c]1[c][c]c2c([C])[c]nc2[c]1;131.0685:[c]1[c][c]c2c([C])[c]nc2[c]1;132.0802:[c]1[c][c]c2c([C])[c]nc2[c]1 299.163376912 CNP0381671 C17H21N3O2 91.0548:[C7H4+2H]+H+;103.0541:[C8H6]+H+;130.0652:[C9H8N]+;131.0685:[C9H8N]+H+;132.0802:[C9H8N+H]+H+ UHFFFAOYSA MZURRFOUDOALSB 77.0025664158514 91.0548_16.0;103.0541_33.3;130.0652_999.0;131.0685_66.6;132.0802_24.0 5 6 501 501_CNP0381671 1.0 0.733306067170632 InChI=1S/C17H21N3O2/c1-11(2)18-17(22)19(3)10-14-9-13-6-4-5-12-7-8-20(15(12)13)16(14)21/h4-6,9,11H,7-8,10H2,1-3H3,(H,18,22) 1713.0;1570.0;917.0;917.0;1017.0;348.0 2 91.0548:[c]([c])[c][c]c([c])[C];103.0541:[c]([c])[c][c]c([c])[C][C];130.0652:[c]1[c][c]c([c])c2c1[C][C]n2;131.0685:[c]1[c][c]c([c])c2c1[C][C]n2;132.0802:[c]1[c][c]c([c])c2c1[C][C]n2;170.0596:[c]1[c][c]c2[c][c]c(n3[C][C]c1c23)=O 299.163376912 CNP0394608 C17H21N3O2 91.0548:[C7H5+H]+H+;103.0541:[C8H7]+;130.0652:[C9H8N]+;131.0685:[C9H8N]+H+;132.0802:[C9H8N+H]+H+;170.0596:[C11H8NO]+ UHFFFAOYSA SOTNBQVDVASHEG 62.204248714997306 91.0548_16.0;103.0541_33.3;130.0652_999.0;131.0685_66.6;132.0802_24.0;170.0596_30.6 6 6 501 501_CNP0394608 0.6140544368494679 0.6916856344069122 InChI=1S/C17H21N3O2/c1-20-8-6-17(7-9-20)15-12(10-14(19-17)16(21)22)11-4-2-3-5-13(11)18-15/h2-5,14,18-19H,6-10H2,1H3,(H,21,22) 2184.0;2122.0;696.0;796.0;1013.0 2 91.0548:[c]([c][c][c][c][C])[c];103.0541:[c]1[c][c]c([c][c])[c][c]1;130.0652:[c]1[c][c]c2c([C])[c]nc2[c]1;131.0685:[c]1[c][c]c2c([C])[c]nc2[c]1;170.0596:[c]1[c][c]c2c([C][C][C]=O)[c]nc2[c]1 299.163376912 CNP0365183 C17H21N3O2 91.0548:[C7H6]+H+;103.0541:[C8H4+2H]+H+;130.0652:[C9H7N]+H+;131.0685:[C9H7N+H]+H+;170.0596:[C11H7NO]+H+ UHFFFAOYSA CKYCEPDDUKCISS 58.673706875558494 91.0548_16.0;103.0541_33.3;130.0652_999.0;131.0685_66.6;170.0596_30.6 5 6 501 501_CNP0365183 0.7096658915462062 0.663196906384441 InChI=1S/C17H21N3O2/c1-3-11-19-16(21)14-10-7-12-20(14)15(17(22)18-2)13-8-5-4-6-9-13/h1,4-6,8-9,14-15H,7,10-12H2,2H3,(H,18,22)(H,19,21) 653.0;665.0;665.0;765.0 2 91.0548:[c]1[c][c][c]c([c]1)[C];130.0652:[c]1[c][c][c]c([c]1)[C][C]=N[C];131.0685:[c]1[c][c][c]c([c]1)[C][C]=N[C];132.0802:[c]1[c][c][c]c([c]1)[C][C]=N[C] 299.163376912 CNP0241191 C17H21N3O2 91.0548:[C7H6]+H+;130.0652:[C9H8N]+;131.0685:[C9H8N]+H+;132.0802:[C9H8N+H]+H+ UHFFFAOYSA SKWJEVUUIMGAAL 56.25708985461768 91.0548_16.0;130.0652_999.0;131.0685_66.6;132.0802_24.0 4 6 501 501_CNP0241191 0.6321036087043657 0.6274099258497761 InChI=1S/C14H25N3O2S/c1-9(2)7-15-12(18)6-4-3-5-11-13-10(8-20-11)16-14(19)17-13/h9-11,13H,3-8H2,1-2H3,(H,15,18)(H2,16,17,19) 1068.0;1058.0;1158.0;448.0 2 103.0541:[C]([C][C][C][S])[C];130.0652:[C]([C])[C]1[C]([C][C]S1)[N];131.0685:[C]([C])[C]1[C]([C][C]S1)[N];170.0596:[C]([C])[C]1[C]2[C]([C]S1)N=C([N]2)[O] 299.1667480400001 CNP0415805 C14H25N3O2S 103.0541:[C5H9S+H]+H+;130.0652:[C6H10NS+H]+H+;131.0685:[C6H10NS+2H]+H+;170.0596:[C7H11N2OS-H]+ UHFFFAOYSA ZIXOBRGRPKZULJ 53.221383022781154 103.0541_33.3;130.0652_999.0;131.0685_66.6;170.0596_30.6 4 6 501 501_CNP0415805 0.5717994012549147 0.5660570496542368 InChI=1S/C17H21N3O2/c1-11-3-2-4-13(7-11)16-18-17(22-19-16)15-8-14(21)10-20(15)9-12-5-6-12/h2-4,7,12,14-15,21H,5-6,8-10H2,1H3 348.0;1226.0;1704.0;1220.0;1904.0;1101.0 2 91.0548:[c]1[c][c][c][c]c1[C];103.0541:[c]1[c][c]c([c]c1[C])-[c];130.0652:[c]1[c][c]c([c]c1[C])-[c]n[c];131.0685:[c]1[c][c]c([c]c1[C])-c([n])[n];132.0802:[c]1[c][c]c([c]c1[C])-[c]n[c];170.0596:[c]1[c][c]c([c][c]1)-c2nc([C][C])on2 299.163376912 CNP0384517 C17H21N3O2 91.0548:[C7H7]+;103.0541:[C8H7]+;130.0652:[C9H7N]+H+;131.0685:[C8H7N2]+;132.0802:[C9H7N+2H]+H+;170.0596:[C10H7N2O-H]+ UHFFFAOYSA AOXDUVDIPPZGGB 48.01699464921581 91.0548_16.0;103.0541_33.3;130.0652_999.0;131.0685_66.6;132.0802_24.0;170.0596_30.6 6 6 501 501_CNP0384517 0.5418109194879027 0.5522548788096839 InChI=1S/C17H21N3O2/c18-15-9-16(22)14(10-21)13(15)8-12-6-7-19-17(20-12)11-4-2-1-3-5-11/h1-7,13-16,21-22H,8-10,18H2 1326.0;1225.0;1225.0;1773.0;2120.0 2 91.0548:[c]1[c][c][c]c([c]1)-[c];130.0652:[c]1[c][c][c]c([c]1)-[c]n[c][c];131.0685:[c]1[c][c][c]c([c]1)-c(n[c])[n];132.0802:[c]1[c][c][c]c([c]1)-[c]n[c][C];170.0596:[c]([c])[c]-c1n[c][c]c([C][C][C][N])n1 299.163376912 CNP0005913 C17H21N3O2 91.0548:[C7H5+H]+H+;130.0652:[C9H7N]+H+;131.0685:[C8H6N2]+H+;132.0802:[C9H7N+2H]+H+;170.0596:[C10H10N3-2H]+ UHFFFAOYSA KXQTXGUCVJUILH 46.84619611575479 91.0548_16.0;130.0652_999.0;131.0685_66.6;132.0802_24.0;170.0596_30.6 5 6 501 501_CNP0005913 0.5353221528065396 0.5316121934128362 InChI=1S/C17H21N3O2/c1-11-4-2-3-5-13(11)9-20-10-14(21)8-15(20)17-18-16(19-22-17)12-6-7-12/h2-5,12,14-15,21H,6-10H2,1H3 348.0;1201.0;1101.0;753.0 2 91.0548:[c]1[c][c]c([C])[c][c]1;130.0652:[c]1[c][c]c([C])c([c]1)[C][N][C];131.0685:[c]1[c][c]c([C])c([c]1)[C][N][C];132.0802:[c]1[c][c]c([C])c([c]1)[C][N][C] 299.163376912 CNP0013060 C17H21N3O2 91.0548:[C7H7]+;130.0652:[C9H10N-2H]+;131.0685:[C9H10N-H]+;132.0802:[C9H11N-H]+ UHFFFAOYSA STYLBFWIEHCUIY 45.09513636859442 91.0548_16.0;130.0652_999.0;131.0685_66.6;132.0802_24.0 4 6 501 501_CNP0013060 0.5255890466433079 0.518543934569274 InChI=1S/C17H21N3O2/c1-17(2,3)16-19-18-14(22-16)13-9-10-20(11-13)15(21)12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3 1148.0;1496.0;1396.0;1396.0;2252.0 2 91.0548:[c]1[c][c][c]c([c]1)[C];130.0652:[c]1[c][c][c]c([c]1)[C][N][C][C];131.0685:[c]1[c][c][c]c([c]1)[C][N][C][C];132.0802:[c]1[c][c][c]c([c]1)[C][N][C][C];170.0596:[c]1[c][c][c]c([c]1)C(N([C])[C][C][c])=O 299.163376912 CNP0013990 C17H21N3O2 91.0548:[C7H5+H]+H+;130.0652:[C9H9N-H]+;131.0685:[C9H9N]+;132.0802:[C9H9N]+H+;170.0596:[C11H10NO-2H]+ UHFFFAOYSA DNRGCZBFZXSYOM 43.98659348347501 91.0548_16.0;130.0652_999.0;131.0685_66.6;132.0802_24.0;170.0596_30.6 5 6 501 501_CNP0013990 0.5218890797271353 0.4853270803495336 InChI=1S/C17H21N3O2/c21-14-9-15(20(11-14)10-13-6-7-13)17-18-16(19-22-17)8-12-4-2-1-3-5-12/h1-5,13-15,21H,6-11H2 348.0;1226.0;1704.0;1220.0;1904.0 2 91.0548:[c]1[c][c][c]c([c]1)[C];103.0541:[c]1[c][c][c]c([c]1)[C][c];130.0652:[c]1[c][c][c]c([c]1)[C][c]n[c];131.0685:[c]1[c][c][c]c([c]1)[C]c([n])[n];132.0802:[c]1[c][c][c]c([c]1)[C][c]n[c] 299.163376912 CNP0013068 C17H21N3O2 91.0548:[C7H7]+;103.0541:[C8H7]+;130.0652:[C9H7N]+H+;131.0685:[C8H7N2]+;132.0802:[C9H7N+2H]+H+ UHFFFAOYSA GODIIWOWXJFXCM 41.16890308935783 91.0548_16.0;103.0541_33.3;130.0652_999.0;131.0685_66.6;132.0802_24.0 5 6 501 501_CNP0013068 0.5097941993571424 0.4030979767929897 InChI=1S/C17H21N3O2/c1-11-18-19-16-13-9-15(22-3)14(21-2)8-12(13)10-17(20(11)16)6-4-5-7-17/h8-9H,4-7,10H2,1-3H3 2650.0;2550.0;2450.0;1772.0 2 130.0652:[C]1[C][C]C2([C]1)[C][c][c]-[c]n2;131.0685:[C]1[C][C]C2([C]1)[C][c][c]-[c]n2;132.0802:[C]1[C][C]C2([C]1)[C][c][c]-[c]n2;170.0596:[C]1[C][C]C2([C]1)[C][c][c]-c3nn[c]n32 299.163376912 CNP0239663 C17H21N3O2 130.0652:[C9H10N-2H]+;131.0685:[C9H10N-H]+;132.0802:[C9H10N]+;170.0596:[C10H10N3-2H]+ UHFFFAOYSA XMFJHANHXYIDSH 34.193644274197474 130.0652_999.0;131.0685_66.6;132.0802_24.0;170.0596_30.6 4 6 501 501_CNP0239663 0.47453071808010006 0.1759704744852833 InChI=1S/C17H21N3O2/c1-11(2)7-8-18-16(21)12-5-6-13-14(10-12)19-15-4-3-9-20(15)17(13)22/h5-6,10-11H,3-4,7-9H2,1-2H3,(H,18,21) 1967.0;1784.0;1101.0 2 131.0685:[C]1[C][C]n2c1n[c]c([c])[c]2;132.0802:[C]([C][C]([C])[C])N=[C]c([c])[c];170.0596:[C]([C])c1nc2[c][c][c][c]c2c(n1)=O 299.163376912 CNP0278786 C17H21N3O2 131.0685:[C8H7N2]+;132.0802:[C9H12N-2H]+;170.0596:[C10H7N2O-H]+ UHFFFAOYSA TXNBTGHMCGVSOW 14.927070225414642 131.0685_66.6;132.0802_24.0;170.0596_30.6 3 6 501 501_CNP0278786 0.41982878529204654 0.1297746200390074 InChI=1S/C17H21N3O2/c1-12-15(13(2)22-19-12)10-17(21)20-9-4-3-7-16(20)14-6-5-8-18-11-14/h5-6,8,11,16H,3-4,7,9-10H2,1-2H3 1158.0;753.0 2 131.0685:[c]1[c][c]n[c]c1[C]([C][C])[N];132.0802:[C][C][C][C]c1[c][c][c]n[c]1 299.163376912 CNP0406868 C17H21N3O2 131.0685:[C8H9N2-2H]+;132.0802:[C9H11N-H]+ UHFFFAOYSA SDKFSZXPJAJNKJ 11.00840849844258 131.0685_66.6;132.0802_24.0 2 6 501 501_CNP0406868 0.41009976459946224 0.0839534190949268 InChI=1S/C17H21N3O2/c1-21-15-7-5-12(6-8-15)16-18-19-17(22-16)13-9-10-20(11-13)14-3-2-4-14/h5-8,13-14H,2-4,9-11H2,1H3 1013.0 2 170.0596:[c]1[c]c([c][c][c]1)-c2nnc([C][C])o2 299.163376912 CNP0055215 C17H21N3O2 170.0596:[C10H6N2O]+ UHFFFAOYSA WVXCRXZSHLMJJY 7.121527552614772 170.0596_30.6 1 6 501 501_CNP0055215 0.36957437438407403 0.0839534190949268 InChI=1S/C17H21N3O2/c1-21-15-6-4-13(5-7-15)16-18-19-17(22-16)14-8-9-20(11-14)10-12-2-3-12/h4-7,12,14H,2-3,8-11H2,1H3 1013.0 2 170.0596:[c]1[c]c([c][c][c]1)-c2nnc([C][C])o2 299.163376912 CNP0205468 C17H21N3O2 170.0596:[C10H6N2O]+ UHFFFAOYSA JMGGZOCBRQMWTE 7.121527552614772 170.0596_30.6 1 6 501 501_CNP0205468 0.36939910248925495 0.0839534190949268 InChI=1S/C17H21N3O2/c1-21-15-5-3-2-4-14(15)17-19-18-16(22-17)13-8-9-20(11-13)10-12-6-7-12/h2-5,12-13H,6-11H2,1H3 1013.0 2 170.0596:[c]1[c][c]c([c][c]1)-c2nnc([C][C])o2 299.163376912 CNP0373584 C17H21N3O2 170.0596:[C10H6N2O]+ UHFFFAOYSA AWLLMKSYEPEULS 7.121527552614772 170.0596_30.6 1 6 501 501_CNP0373584 0.3693088891283328 0.0822558062293659 InChI=1S/C17H21N3O2/c1-2-3-4-7-10-20-11-12-15(17(20)22)18-13-8-5-6-9-14(13)19-16(12)21/h5-6,8-9,18H,2-4,7,10-11H2,1H3,(H,19,21) 1058.0 2 170.0596:[c]1[c][c]c([c][c]1)[N]C2=[C][C][N]C2=O 299.163376912 CNP0167188 C17H21N3O2 170.0596:[C10H7N2O-H]+ UHFFFAOYSA RYPGVCWQYDQMOW 6.977523926245539 170.0596_30.6 1 6 501 501_CNP0167188 0.36991537400519936 0.0818209375839652 InChI=1S/C17H21N3O2/c1-11(2)18-16(21)12-7-8-13-14(10-12)19-15-6-4-3-5-9-20(15)17(13)22/h7-8,10-11H,3-6,9H2,1-2H3,(H,18,21) 1070.0 2 170.0596:[c]1[c]c([c][c]c1c=O)[C]=N[C]([C])[C] 299.163376912 CNP0396818 C17H21N3O2 170.0596:[C11H9NO-H]+ UHFFFAOYSA BAWCZXFRVHYHFL 6.940635267351402 170.0596_30.6 1 6 501 501_CNP0396818 0.38052931732796486 0.0760010387054819 InChI=1S/C17H21N3O2/c1-2-4-13(5-3-1)16-18-19-17(22-16)14-6-9-20(12-14)15-7-10-21-11-8-15/h1-5,14-15H,6-12H2 1456.0;1934.0 2 91.0548:[c]1[c][c][c]c([c]1)-[c];131.0685:[c]1[c][c][c]c([c]1)-[c]nn[c] 299.163376912 CNP0414364 C17H21N3O2 91.0548:[C7H5+H]+H+;131.0685:[C8H5N2+H]+H+ UHFFFAOYSA BJGULRSKORFTAA 6.446949951573057 91.0548_16.0;131.0685_66.6 2 6 501 501_CNP0414364 0.36758844130432483 0.0594736566173895 InChI=1S/C17H21N3O2/c1-17(2)9-14-16(15(21)10-17)11(18-22)8-13-12-4-3-5-19(12)6-7-20(13)14/h3-5,13,22H,6-10H2,1-2H3 2020.0 2 131.0685:[c]([c])n1[C][C]N([C]c1[c])[C] 299.163376912 CNP0288628 C17H21N3O2 131.0685:[C8H8N2-H]+ UHFFFAOYSA COZDFPUSXSCNHJ 5.044979571071254 131.0685_66.6 1 6 501 501_CNP0288628 0.36931381691282616 0.0477752420678028 InChI=1S/C19H22O3/c1-14(2)5-4-6-15(3)11-12-21-17-9-7-16-8-10-19(20)22-18(16)13-17/h5,7-11,13H,4,6,12H2,1-3H3/p+1 1532.0;1168.0 2 91.0548:[c]1[c]c([c])[c][c][c]1;103.0541:[c]1[c]c([c][c])[c][c][c]1 299.16417101609 CNP0092476 C19H23O3+ 91.0548:[C7H4+2H]+H+;103.0541:[C8H5+H]+H+ UHFFFAOYSA RSDDHGSKLOSQFK 4.052636645256748 91.0548_16.0;103.0541_33.3 2 6 501 501_CNP0092476 0.3366362902346379 0.0 InChI=1S/C14H25N3O2S/c1-4-6-16(2)10-13-11-17-7-5-12(13)8-14(17)9-15-20(3,18)19/h1,12-15H,5-11H2,2-3H3 2 299.16674804 CNP0012167 C14H25N3O2S UHFFFAOYSA SKRPBSTWXBATNS 0.0 0 6 501 501_CNP0012167 0.3194510831050798 1.0 InChI=1S/C11H19N3O5S/c1-16-6-18-9-5-7(11(15)17-2)4-8(13-14-12)10(9)19-20-3/h5,8-10H,4,6H2,1-3H3,(H2,12,13) 1044.0;1101.0;1223.0;1256.0;1056.0;1156.0;1256.0;1056.0;960.0;960.0;1056.0;1256.0;1520.0;796.0;696.0;960.0;1060.0;1256.0;1156.0;859.0;820.0;1001.0;1144.0;1044.0;1144.0;1244.0;665.0;665.0;653.0;653.0;753.0;853.0;808.0;523.0;511.0;511.0;611.0;611.0;796.0;711.0;711.0;611.0;511.0;511.0;360.0;360.0;348.0;348.0;448.0;1203.0;360.0;263.0 2 104.0492:[C]([C]O[C]O[C])[O];105.0452:[C]([C])[C]OS[C];115.0551:[C]([C][C][N])C(=O)O[C];116.049:[C](=[C][C][O])C(=O)O[C];128.0505:C([C])(=[C][C][O])C(=O)O[C];129.0573:C([C])(=[C][C][O])C(=O)O[C];130.0644:C([C])(=[C][C][O])C(=O)O[C];140.0495:C([C])(=[C][C]O[C])C(=O)O[C];142.0654:[C]([C][C][N]N=[N])C(=O)O[C];143.0741:[C]([C][C][N]N=[N])C(=O)O[C];144.0777:[C]([C][N]N=[N])[C]O[C]O[C];146.0621:[C](=[C][C]O[C][O])C(=O)O[C];153.0579:[C]([C][C]([C])[N]N=[N])C(=O)O[C];154.065:C([C][C][N]N=[N])(=[C])C(=O)O[C];158.0577:[C](=[C][C]O[C]O[C])C(=O)O[C];163.0364:[C]([C])([C]OS[C])O[C]O[C];165.0699:[C]([C])([C]OS[C])O[C]O[C];169.0529:[C](=[C][C]([C])O[C]O[C])C(=O)O[C];170.0613:[C](=[C][C]([C])O[C]O[C])C(=O)O[C];178.0651:[C]([C][N])([C]O[C]O[C])OS[C];180.081:C=1([C][C]([C][C][C]1)[N]N=[N])C(=O)O[C];188.0614:C([C][C][C]OS[C])(=[C])C(=O)O[C];189.0709:[C](=[C][C]([C][O])O[C]O[C])C(=O)O[C];190.0757:[C]([C])=[C][C]([C]OS[C])O[C]O[C];191.0854:[C]([C])=[C][C]([C]OS[C])O[C]O[C];192.085:[C]([C])=[C][C]([C]OS[C])O[C]O[C];200.062:C=1([C][C][C]([C][C]1)OS[C])C(=O)O[C];201.0692:C=1([C][C][C]([C][C]1)OS[C])C(=O)O[C];202.077:[C]=1[C][C][C]([C]([C]1)O[C]O[C])OS[C];203.0737:[C]=1[C][C][C]([C]([C]1)O[C]O[C])OS[C];204.0809:[C]=1[C][C][C]([C]([C]1)O[C]O[C])OS[C];205.0862:[C]=1[C][C][C]([C]([C]1)O[C]O[C])OS[C];212.0715:C=1([C][C]([C]([C]([C]1)[O])[O])[N]N=[N])C(=O)O[C];216.0807:C=1([C][C]([C]([C][C]1)OS[C])[N])C(=O)O[C];217.0888:[C]=1[C][C]([C]([C]([C]1)O[C]O[C])OS[C])[N];218.0946:[C]=1[C][C]([C]([C]([C]1)O[C]O[C])OS[C])[N];219.0802:[C]=1[C][C]([C]([C]([C]1)O[C]O[C])OS[C])[N];219.0987:[C]=1[C][C]([C]([C]([C]1)O[C]O[C])OS[C])[N];220.076:[C]([C])([C]([C]O[C]O[C])OS[C])[N]N=[N];220.1024:[C]=1[C][C]([C]([C]([C]1)O[C]O[C])OS[C])[N];227.0759:C=1([C][C]([C]([C]([C]1)O[C]O[C])[O])[N])C(=O)O[C];228.081:C=1([C][C]([C]([C]([C]1)O[C]O[C])[O])[N])C(=O)O[C];229.0843:C=1([C][C]([C]([C]([C]1)O[C]O[C])[O])[N])C(=O)O[C];230.0961:C=1([C][C]([C]([C]([C]1)O[C]O[C])[O])[N])C(=O)O[C];244.077:C=1([C][C]([C]([C][C]1)OS[C])[N]N=[N])C(=O)O[C];245.0845:C=1([C][C]([C]([C][C]1)OS[C])[N]N=[N])C(=O)O[C];246.0914:[C]=1[C][C]([C]([C]([C]1)O[C]O[C])OS[C])[N]N=[N];247.0953:[C]=1[C][C]([C]([C]([C]1)O[C]O[C])OS[C])[N]N=[N];248.0996:[C]=1[C][C]([C]([C]([C]1)O[C]O[C])OS[C])[N]N=[N];256.0763:C=1([C][C]([C]([C]([C]1)O[C])OS[C])[N]N=[N])[C]O[C];274.0867:C=1([C][C]([C]([C]([C]1)O[C])OS[C])[N]N=[N])C(=O)O[C];275.0898:C=1([C][C]([C]([C]([C]1)O[C]O[C])OS[C])[N])C(=O)O[C] 305.10454170800006 CNP0153096 C11H19N3O5S 104.0492:[C4H7O3]+H+;105.0452:[C4H7OS+H]+H+;115.0551:[C5H7NO2+H]+H+;116.049:[C5H5O3+2H]+H+;128.0505:[C6H7O3]+H+;129.0573:[C6H7O3+H]+H+;130.0644:[C6H7O3+2H]+H+;140.0495:[C7H8O3]+;142.0654:[C5H8N3O2]+;143.0741:[C5H8N3O2]+H+;144.0777:[C5H10N3O2]+;146.0621:[C6H7O4+2H]+H+;153.0579:[C6H9N3O2-2H]+;154.065:[C6H9N3O2-H]+;158.0577:[C7H10O4]+;163.0364:[C6H11O3S]+;165.0699:[C6H11O3S+H]+H+;169.0529:[C8H11O4-2H]+;170.0613:[C8H11O4-H]+;178.0651:[C6H12NO3S]+;180.081:[C8H11N3O2-H]+;188.0614:[C8H11O3S]+H+;189.0709:[C8H11O5+H]+H+;190.0757:[C8H13O3S]+H+;191.0854:[C8H13O3S+H]+H+;192.085:[C8H13O3S+2H]+H+;200.062:[C9H12O3S]+;201.0692:[C9H12O3S]+H+;202.077:[C9H14O3S]+;203.0737:[C9H14O3S]+H+;204.0809:[C9H14O3S+H]+H+;205.0862:[C9H14O3S+2H]+H+;212.0715:[C8H11N3O4-H]+;216.0807:[C9H13NO3S]+H+;217.0888:[C9H15NO3S]+;218.0946:[C9H15NO3S]+H+;219.0802:[C9H15NO3S+H]+H+;219.0987:[C9H15NO3S+H]+H+;220.076:[C7H15N3O3S-H]+;220.1024:[C9H15NO3S+2H]+H+;227.0759:[C10H15NO5-2H]+;228.081:[C10H15NO5-H]+;229.0843:[C10H15NO5]+;230.0961:[C10H15NO5]+H+;244.077:[C9H14N3O3S]+;245.0845:[C9H14N3O3S]+H+;246.0914:[C9H16N3O3S]+;247.0953:[C9H16N3O3S]+H+;248.0996:[C9H16N3O3S+H]+H+;256.0763:[C10H15N3O3S-H]+;274.0867:[C10H15N3O4S]+H+;275.0898:[C11H18NO5S-H]+ UHFFFAOYSA PPVQDNRCMRAFGT 877.7772063372813 104.0492_6.5;105.0452_6.7;115.0551_19.0;116.049_10.0;128.0505_20.6;129.0573_28.5;130.0644_19.0;140.0495_8.7;142.0654_7.5;143.0741_47.6;144.0777_12.7;146.0621_8.7;153.0579_12.1;154.065_63.4;158.0577_8.2;163.0364_12.1;165.0699_12.4;169.0529_19.0;170.0613_15.5;178.0651_8.1;180.081_7.0;188.0614_6.7;189.0709_17.4;190.0757_12.5;191.0854_52.3;192.085_7.8;200.062_13.0;201.0692_38.1;202.077_20.6;203.0737_22.2;204.0809_36.5;205.0862_10.6;212.0715_15.5;216.0807_128.4;217.0888_999.0;218.0946_269.6;219.0802_20.6;219.0987_44.4;220.076_12.1;220.1024_9.2;227.0759_22.2;228.081_14.3;229.0843_14.3;230.0961_15.7;244.077_46.0;245.0845_69.8;246.0914_856.3;247.0953_103.1;248.0996_15.5;256.0763_7.6;274.0867_269.6;275.0898_44.4 52 54 507 507_CNP0153096 1.0 0.8896058332084132 InChI=1S/C14H15N3O5/c1-22-12(19)7-15-11(18)6-10-14(21)16-9-5-3-2-4-8(9)13(20)17-10/h2-5,10H,6-7H2,1H3,(H,15,18)(H,16,21)(H,17,20) 713.0;1170.0;908.0;1115.0;958.0;1058.0;1158.0;1366.0;1266.0;1366.0;1466.0;1001.0;1772.0;708.0;1672.0;970.0;1001.0;1672.0;448.0;348.0;348.0;448.0;1158.0;918.0;918.0;1018.0;1001.0;1001.0;1101.0;1013.0;765.0;865.0;1309.0;613.0;1409.0;713.0;1509.0;808.0;708.0;708.0;808.0;1013.0;448.0;348.0;348.0;448.0;720.0;360.0;460.0 2 89.0388:C([C][N])(=O)O[C];104.0492:[c]1[c][c]c([c][c]1)[C]=[N];115.0551:[C]([C])=N[C]C(=O)O[C];116.049:[C]([C]C(=[N])[O])C(=[N])[O];128.0505:[C]([C]C(=N[C])[O])C(=[N])[O];129.0573:[C]([C]C(=N[C])[O])C(=[N])[O];130.0644:[C]([C]C(=N[C])[O])C(=[N])[O];140.0495:[C]([C]C(=N[C])[O])(C(=[N])[O])[N];142.0654:[C]([C]C(=N[C])[O])(C(=[N])[O])[N];143.0741:[C]([C]C(=N[C])[O])(C(=[N])[O])[N];144.0777:[C]([C]C(=N[C])[O])(C(=[N])[O])[N];146.0621:[c]1[c][c][c]c([c]1)N=C([C][C])[O];153.0579:c1([c])[c]N=C([C]([C])N=C1[O])[O];158.0577:[c]1[c][c]c2c([c]1)N=C([C]N=[C]2)[O];165.0699:[c]([c])c1[c]C(=N[C]([C])C(=N1)[O])[O];169.0529:[C]([C][C]=N[C]C(=O)O[C])C(=[N])[O];170.0613:[C]([C]C(=N[C])[O])(C(=[N])[O])N=[C][O];178.0651:[c]([c])c1c([c])C(=N[C]([C])C(=N1)[O])[O];188.0614:[c]1[c][c]c2c([c]1)N=C([C]([C])N=C2[O])[O];189.0709:[c]1[c][c]c2c([c]1)N=C([C]([C])N=C2[O])[O];190.0757:[c]1[c][c]c2c([c]1)N=C([C]([C])N=C2[O])[O];191.0854:[c]1[c][c]c2c([c]1)N=C([C]([C])N=C2[O])[O];192.085:[c]1[c][c][c]c([c]1)N=C([C][C]C(=[N])[O])[O];200.062:[C]([C]C(=N[C]C(=O)O[C])[O])(C(=[N])[O])[N];201.0692:[C]([C]C(=N[C]C(=O)O[C])[O])(C(=[N])[O])[N];202.077:[C]([C]C(=N[C]C(=O)O[C])[O])(C(=[N])[O])[N];203.0737:[c]1[c][c][c]c([c]1)N=C([C][C]C(=N[C])[O])[O];204.0809:[c]1[c][c][c]c([c]1)N=C([C][C]C(=N[C])[O])[O];205.0862:[c]1[c][c][c]c([c]1)N=C([C][C]C(=N[C])[O])[O];212.0715:[C]([C][C]=N[C]C(=O)O[C])(C(=[N])[O])N=[C][O];216.0807:[c]1[c][c]c2c([c]1)N=C([C]([C][C]=[N])N=C2[O])[O];217.0888:[c]1[c][c]c2c([c]1)N=C([C]([C][C]=[N])N=C2[O])[O];218.0946:[c]1[c][c][c]c([c]1)N=C([C]([C]C(=N[C])[O])[N])[O];219.0802:[c]1[c][c]c2c([c]1)N=C([C]([C][C][O])N=C2[O])[O];219.0987:[c]1[c][c][c]c([c]1)N=C([C]([C]C(=N[C])[O])[N])[O];220.076:[c]1[c][c]c2c([c]1)N=C([C]([C][C][O])N=C2[O])[O];220.1024:[c]1[c][c][c]c([c]1)N=C([C]([C]C(=N[C])[O])[N])[O];227.0759:[c]1[c][c]c2c([c]1)N=C([C]([C][C]=N[C])N=C2[O])[O];228.081:[c]1[c][c]c2c([c]1)N=C([C]([C][C]=N[C])N=C2[O])[O];229.0843:[c]1[c][c]c2c([c]1)N=C([C]([C][C]=N[C])N=C2[O])[O];230.0961:[c]1[c][c]c2c([c]1)N=C([C]([C][C]=N[C])N=C2[O])[O];244.077:[c]1[c][c][c]c([c]1)N=C([C][C][C]=N[C]C(=O)O[C])[O];245.0845:[c]1[c][c]c2c([c]1)N=C([C]([C]C(=N[C])[O])N=C2[O])[O];246.0914:[c]1[c][c]c2c([c]1)N=C([C]([C]C(=N[C])[O])N=C2[O])[O];247.0953:[c]1[c][c]c2c([c]1)N=C([C]([C]C(=N[C])[O])N=C2[O])[O];248.0996:[c]1[c][c]c2c([c]1)N=C([C]([C]C(=N[C])[O])N=C2[O])[O];256.0763:[c]1[c][c]c2c([c]1)N=C([C]([C][C]=N[C][C]=O)N=C2[O])[O];274.0867:[c]1[c][c]c2c([c]1)N=C([C]([C]C(=N[C][C]=O)[O])N=C2[O])[O];275.0898:[c]1[c][c]c2c([c]1)N=C([C]([C]C(=N[C][C]=O)[O])N=C2[O])[O] 305.10117058000003 CNP0274251 C14H15N3O5 89.0388:[C3H5NO2+H]+H+;104.0492:[C7H3N+2H]+H+;115.0551:[C5H6NO2+2H]+H+;116.049:[C4H5N2O2+2H]+H+;128.0505:[C5H7N2O2]+H+;129.0573:[C5H7N2O2+H]+H+;130.0644:[C5H7N2O2+2H]+H+;140.0495:[C5H7N3O2-H]+;142.0654:[C5H7N3O2]+H+;143.0741:[C5H7N3O2+H]+H+;144.0777:[C5H7N3O2+2H]+H+;146.0621:[C9H8NO]+;153.0579:[C7H6N2O2+2H]+H+;158.0577:[C9H5N2O]+H+;165.0699:[C8H7N2O2+H]+H+;169.0529:[C7H8N2O3]+H+;170.0613:[C6H8N3O3]+;178.0651:[C9H8N2O2+H]+H+;188.0614:[C10H9N2O2-H]+;189.0709:[C10H9N2O2]+;190.0757:[C10H9N2O2]+H+;191.0854:[C10H9N2O2+H]+H+;192.085:[C10H9N2O2+2H]+H+;200.062:[C7H10N3O4]+;201.0692:[C7H10N3O4]+H+;202.077:[C7H10N3O4+H]+H+;203.0737:[C11H11N2O2]+;204.0809:[C11H11N2O2]+H+;205.0862:[C11H11N2O2+H]+H+;212.0715:[C8H9N3O4]+H+;216.0807:[C11H8N3O2+H]+H+;217.0888:[C11H8N3O2+2H]+H+;218.0946:[C11H11N3O2]+H+;219.0802:[C11H10N2O3]+H+;219.0987:[C11H11N3O2+H]+H+;220.076:[C11H10N2O3+H]+H+;220.1024:[C11H11N3O2+2H]+H+;227.0759:[C12H10N3O2-H]+;228.081:[C12H10N3O2]+;229.0843:[C12H10N3O2]+H+;230.0961:[C12H10N3O2+H]+H+;244.077:[C13H12N2O3]+;245.0845:[C12H12N3O3-H]+;246.0914:[C12H12N3O3]+;247.0953:[C12H12N3O3]+H+;248.0996:[C12H12N3O3+H]+H+;256.0763:[C13H9N3O3]+H+;274.0867:[C13H11N3O4]+H+;275.0898:[C13H11N3O4+H]+H+ UHFFFAOYSA UZJOAKDVICYXFI 780.8757230150304 89.0388_8.4;104.0492_6.5;115.0551_19.0;116.049_10.0;128.0505_20.6;129.0573_28.5;130.0644_19.0;140.0495_8.7;142.0654_7.5;143.0741_47.6;144.0777_12.7;146.0621_8.7;153.0579_12.1;158.0577_8.2;165.0699_12.4;169.0529_19.0;170.0613_15.5;178.0651_8.1;188.0614_6.7;189.0709_17.4;190.0757_12.5;191.0854_52.3;192.085_7.8;200.062_13.0;201.0692_38.1;202.077_20.6;203.0737_22.2;204.0809_36.5;205.0862_10.6;212.0715_15.5;216.0807_128.4;217.0888_999.0;218.0946_269.6;219.0802_20.6;219.0987_44.4;220.076_12.1;220.1024_9.2;227.0759_22.2;228.081_14.3;229.0843_14.3;230.0961_15.7;244.077_46.0;245.0845_69.8;246.0914_856.3;247.0953_103.1;248.0996_15.5;256.0763_7.6;274.0867_269.6;275.0898_44.4 49 54 507 507_CNP0274251 0.9388427290490783 0.8819373865969766 InChI=1S/C14H15N3O5/c18-11(16-6-13(20)21)5-15-12(19)8-17-7-9-3-1-2-4-10(9)14(17)22/h1-4H,5-8H2,(H,15,19)(H,16,18)(H,20,21) 753.0;958.0;1553.0;610.0;710.0;653.0;653.0;753.0;1158.0;958.0;958.0;1058.0;348.0;1201.0;1101.0;865.0;1572.0;970.0;970.0;1158.0;1772.0;405.0;305.0;305.0;405.0;1201.0;753.0;653.0;448.0;348.0;348.0;448.0;1056.0;1158.0;1058.0;958.0;1266.0;958.0;1366.0;1058.0;765.0;665.0;665.0;765.0;1101.0;405.0;305.0;305.0;405.0;1013.0;1113.0 2 89.0388:[c]1[c][c]c([C])[c][c]1;104.0492:[c]1[c][c]c([C][N])[c][c]1;105.0696:[c]1[c][c]c([C])c([c]1)[C];115.0551:C([C]N=C([C])[O])(=[N])[O];116.049:C([C]N=C([C])[O])(=[N])[O];128.0505:C([C]N=C([C])[O])(=N[C])[O];129.0573:C([C]N=C([C])[O])(=N[C])[O];130.0644:C([C]N=C([C])[O])(=N[C])[O];140.0495:C([C]N=C([C][N])[O])(=N[C])[O];142.0654:C([C]N=C([C][N])[O])(=N[C])[O];143.0741:C([C]N=C([C][N])[O])(=N[C])[O];144.0777:C([C]N=C([C][N])[O])(=N[C])[O];146.0621:[c]1[c][c]c2[C]N([C])C(c2[c]1)=O;153.0579:C([C]N=C([C][N][C])[O])(=N[C])[O];154.065:C([C]N=C([C][N][C])[O])(=N[C])[O];158.0577:[C]([C]N=C([C])[O])=N[C]C(=O)[O];165.0699:c1([c])[C]N([C]C(=N[C])[O])C([c]1)=O;169.0529:[C]([C]N=C([C][N])[O])=N[C]C(=O)[O];170.0613:[C]([C]N=C([C][N])[O])=N[C]C(=O)[O];178.0651:[c]1[c][c][c]c([c]1)C([N][C]C(=[N])[O])=O;180.081:[c]([c])c1[c][C]N([C]C(=N[C])[O])C1=O;188.0614:[c]1[c][c]c2[C]N([C]C(=[N])[O])C(c2[c]1)=O;189.0709:[c]1[c][c]c2[C]N([C]C(=[N])[O])C(c2[c]1)=O;190.0757:[c]1[c][c]c2[C]N([C]C(=[N])[O])C(c2[c]1)=O;191.0854:[c]1[c][c]c2[C]N([C]C(=[N])[O])C(c2[c]1)=O;192.085:[c]1[c][c][c]c([c]1)C([N][C]C(=N[C])[O])=O;200.062:C([C]N=C([C][N][C])[O])(=N[C]C(=O)[O])[O];201.0692:C([C]N=C([C][N][C])[O])(=N[C]C(=O)[O])[O];202.077:[c]1[c][c]c2[C]N([C]C(=N[C])[O])C(c2[c]1)=O;203.0737:[c]1[c][c]c2[C]N([C]C(=N[C])[O])C(c2[c]1)=O;204.0809:[c]1[c][c]c2[C]N([C]C(=N[C])[O])C(c2[c]1)=O;205.0862:[c]1[c][c]c2[C]N([C]C(=N[C])[O])C(c2[c]1)=O;212.0715:[C]([C]N=C([C]N([C])[C]=O)[O])=N[C]C(=O)[O];216.0807:[c]1[c][c]c([C][N][C]C(=N[C]C(=[N])[O])[O])[c][c]1;217.0888:[c]1[c][c]c([C][N][C]C(=N[C]C(=[N])[O])[O])[c][c]1;218.0946:[c]1[c][c]c([C][N][C]C(=N[C]C(=[N])[O])[O])[c][c]1;219.0802:[c]1[c][c][c]c([c]1)C([N][C]C(=N[C][C][O])[O])=O;219.0987:[c]1[c][c]c([C][N][C]C(=N[C]C(=[N])[O])[O])[c][c]1;220.076:[c]1[c][c][c]c([c]1)C([N][C]C(=N[C][C][O])[O])=O;220.1024:[c]1[c][c]c([C][N][C]C(=N[C]C(=[N])[O])[O])[c][c]1;227.0759:[c]1[c][c]c2[C]N([C]C(=N[C][C]=[N])[O])C(c2[c]1)=O;228.081:[c]1[c][c]c2[C]N([C]C(=N[C][C]=[N])[O])C(c2[c]1)=O;229.0843:[c]1[c][c]c2[C]N([C]C(=N[C][C]=[N])[O])C(c2[c]1)=O;230.0961:[c]1[c][c]c2[C]N([C]C(=N[C][C]=[N])[O])C(c2[c]1)=O;244.077:[c]1[c][c][c]c([c]1)C([N][C]C(=N[C]C(=N[C])[O])[O])=O;245.0845:[c]1[c][c]c2[C]N([C]C(=N[C]C(=[N])[O])[O])C(c2[c]1)=O;246.0914:[c]1[c][c]c2[C]N([C]C(=N[C]C(=[N])[O])[O])C(c2[c]1)=O;247.0953:[c]1[c][c]c2[C]N([C]C(=N[C]C(=[N])[O])[O])C(c2[c]1)=O;248.0996:[c]1[c][c]c2[C]N([C]C(=N[C]C(=[N])[O])[O])C(c2[c]1)=O;274.0867:[c]1[c][c][c]c([c]1)C([N][C]C(=N[C][C]=N[C]C(=O)[O])[O])=O;275.0898:[c]1[c][c][c]c([c]1)C([N][C]C(=N[C][C]=N[C]C(=O)[O])[O])=O 305.10117058000003 CNP0395630 C14H15N3O5 89.0388:[C7H6-H]+;104.0492:[C7H6N]+;105.0696:[C8H6+2H]+H+;115.0551:[C4H6N2O2]+H+;116.049:[C4H6N2O2+H]+H+;128.0505:[C5H8N2O2]+;129.0573:[C5H8N2O2]+H+;130.0644:[C5H8N2O2+H]+H+;140.0495:[C5H8N3O2-2H]+;142.0654:[C5H8N3O2]+;143.0741:[C5H8N3O2]+H+;144.0777:[C5H8N3O2+H]+H+;146.0621:[C9H8NO]+;153.0579:[C6H9N3O2-2H]+;154.065:[C6H9N3O2-H]+;158.0577:[C6H7N2O3+2H]+H+;165.0699:[C8H8N2O2]+H+;169.0529:[C6H7N3O3]+;170.0613:[C6H7N3O3]+H+;178.0651:[C9H7N2O2+2H]+H+;180.081:[C9H9N2O2+2H]+H+;188.0614:[C10H9N2O2-H]+;189.0709:[C10H9N2O2]+;190.0757:[C10H9N2O2]+H+;191.0854:[C10H9N2O2+H]+H+;192.085:[C10H9N2O2+2H]+H+;200.062:[C7H11N3O4-H]+;201.0692:[C7H11N3O4]+;202.077:[C11H11N2O2-H]+;203.0737:[C11H11N2O2]+;204.0809:[C11H11N2O2]+H+;205.0862:[C11H11N2O2+H]+H+;212.0715:[C8H9N3O4]+H+;216.0807:[C11H12N3O2-2H]+;217.0888:[C11H12N3O2-H]+;218.0946:[C11H12N3O2]+;219.0802:[C11H10N2O3]+H+;219.0987:[C11H12N3O2]+H+;220.076:[C11H10N2O3+H]+H+;220.1024:[C11H12N3O2+H]+H+;227.0759:[C12H10N3O2-H]+;228.081:[C12H10N3O2]+;229.0843:[C12H10N3O2]+H+;230.0961:[C12H10N3O2+H]+H+;244.077:[C12H11N3O3-H]+;245.0845:[C12H12N3O3-H]+;246.0914:[C12H12N3O3]+;247.0953:[C12H12N3O3]+H+;248.0996:[C12H12N3O3+H]+H+;274.0867:[C13H11N3O4]+H+;275.0898:[C13H11N3O4+H]+H+ UHFFFAOYSA TVDGNRPJIXOMHW 774.144535371497 89.0388_8.4;104.0492_6.5;105.0696_8.1;115.0551_19.0;116.049_10.0;128.0505_20.6;129.0573_28.5;130.0644_19.0;140.0495_8.7;142.0654_7.5;143.0741_47.6;144.0777_12.7;146.0621_8.7;153.0579_12.1;154.065_63.4;158.0577_8.2;165.0699_12.4;169.0529_19.0;170.0613_15.5;178.0651_8.1;180.081_7.0;188.0614_6.7;189.0709_17.4;190.0757_12.5;191.0854_52.3;192.085_7.8;200.062_13.0;201.0692_38.1;202.077_20.6;203.0737_22.2;204.0809_36.5;205.0862_10.6;212.0715_15.5;216.0807_128.4;217.0888_999.0;218.0946_269.6;219.0802_20.6;219.0987_44.4;220.076_12.1;220.1024_9.2;227.0759_22.2;228.081_14.3;229.0843_14.3;230.0961_15.7;244.077_46.0;245.0845_69.8;246.0914_856.3;247.0953_103.1;248.0996_15.5;274.0867_269.6;275.0898_44.4 51 54 507 507_CNP0395630 0.9337655395572562 0.7612473466273645 InChI=1S/C14H15N3O5/c1-8(13(20)21)15-11(18)6-7-17-12(19)9-4-2-3-5-10(9)16-14(17)22/h2-5,8H,6-7H2,1H3,(H,15,18)(H,16,22)(H,20,21) 713.0;1213.0;908.0;1158.0;915.0;915.0;1015.0;970.0;1070.0;1170.0;1366.0;958.0;1772.0;1158.0;610.0;1672.0;1013.0;1113.0;1672.0;448.0;348.0;348.0;448.0;1115.0;710.0;610.0;610.0;1058.0;958.0;958.0;1013.0;765.0;865.0;958.0;613.0;1248.0;713.0;2449.0;2449.0;1201.0;1101.0;696.0;696.0;796.0;896.0;1672.0;1478.0;808.0;908.0 2 89.0388:[C]([C])(C(=O)[O])[N];104.0492:[c]1[c][c][c]c([c]1)n[c];115.0551:[C]([C])(C(=O)[O])N=[C][C];116.049:[C]([C]C(=[N])[O])nc=O;128.0505:[C]([C]C(=[N])[O])nc([n])[O];129.0573:[C]([C]C(=[N])[O])nc([n])[O];130.0644:[C]([C]C(=[N])[O])nc([n])[O];140.0495:[C]([C][C]=N[C]([C])C(=O)[O])[n];142.0654:[C]([C][C]=N[C]([C])C(=O)[O])[n];143.0741:[C]([C][C]=N[C]([C])C(=O)[O])[n];144.0777:[C]([C]C(=N[C][C])[O])n[c][O];146.0621:[c]1[c][c]c([c][c]1)c(n[C][C])=O;153.0579:[C]([C])n1c(c([c])[c]nc1[O])=O;154.065:[C]([C]C(=N[C][C])[O])nc([n])[O];158.0577:[C]([C]C(=N[C]([C])C(=O)[O])[O])[n];165.0699:[c]([c])c1[c]c(n([C][C])c(n1)[O])=O;169.0529:[C]([C][C]=N[C]([C])C(=O)[O])nc=O;170.0613:[C]([C][C]=N[C]([C])C(=O)[O])nc=O;178.0651:[c]([c])c1c([c])c(n([C][C])c(n1)[O])=O;188.0614:[c]1[c][c]c2c([c]1)nc(n([C][C])c2=O)[O];189.0709:[c]1[c][c]c2c([c]1)nc(n([C][C])c2=O)[O];190.0757:[c]1[c][c]c2c([c]1)nc(n([C][C])c2=O)[O];191.0854:[c]1[c][c]c2c([c]1)nc(n([C][C])c2=O)[O];192.085:[c]1[c][c]c([c][c]1)c(n[C][C]C(=[N])[O])=O;200.062:[C]([C]C(=N[C]([C])C(=O)[O])[O])nc([n])[O];201.0692:[C]([C]C(=N[C]([C])C(=O)[O])[O])nc([n])[O];202.077:[C]([C]C(=N[C]([C])C(=O)[O])[O])nc([n])[O];203.0737:[c]1[c][c][c]c([c]1)nc(n[C][C]C(=[N])[O])[O];204.0809:[c]1[c][c][c]c([c]1)nc(n[C][C]C(=[N])[O])[O];205.0862:[c]1[c][c][c]c([c]1)nc(n[C][C]C(=[N])[O])[O];212.0715:[C]([C][C]=N[C]([C])C(=O)[O])n(c=O)c([n])[O];216.0807:[c]1[c][c]c2c([c]1)nc(n([C][C][C]=[N])c2=O)[O];217.0888:[c]1[c][c]c2c([c]1)nc(n([C][C][C]=[N])c2=O)[O];218.0946:[c]1[c][c]c([c][c]1)c(n[C][C]C(=N[C][C])[O])=O;219.0802:[c]1[c][c]c2c([c]1)nc(n([C][C][C][O])c2=O)[O];219.0987:[c]1[c][c]c2c([c]1)nc(n([C][C]C(=[N])[O])[c]2)[O];220.076:[c]1[c][c]c2c([c]1)nc(n([C][C][C][O])c2=O)[O];227.0759:[C]([C]C(=N[C]([C])C(=O)[O])[O])n(c([c])=O)[c][O];228.081:[C]([C]C(=N[C]([C])C(=O)[O])[O])n(c([c])=O)[c][O];229.0843:[c]1[c][c][c]c([c]1)nc(n[C][C]C(=N[C][C])[O])[O];230.0961:[c]1[c][c][c]c([c]1)nc(n[C][C]C(=N[C][C])[O])[O];244.077:[c]1[c][c]c2c([c]1)nc(n([C][C]C(=N[C])[O])c2=O)[O];245.0845:[c]1[c][c]c2c([c]1)nc(n([C][C]C(=N[C])[O])c2=O)[O];246.0914:[c]1[c][c]c2c([c]1)nc(n([C][C]C(=N[C])[O])c2=O)[O];247.0953:[c]1[c][c]c2c([c]1)nc(n([C][C]C(=N[C])[O])c2=O)[O];248.0996:[c]([c])c1c([c])c(n([C][C]C(=N[C][C])[O])c(n1)[O])=O;256.0763:[c]1[c][c]c(c([c]1)[n])c(n[C][C][C]=N[C]([C])C(=O)[O])=O;274.0867:[c]1[c][c]c2c([c]1)nc(n([C][C][C]=N[C]C(=O)[O])c2=O)[O];275.0898:[c]1[c][c]c2c([c]1)nc(n([C][C][C]=N[C]C(=O)[O])c2=O)[O] 305.10117058000003 CNP0121191 C14H15N3O5 89.0388:[C3H5NO2+H]+H+;104.0492:[C7H3N+2H]+H+;115.0551:[C5H6NO2+2H]+H+;116.049:[C4H5N2O2+2H]+H+;128.0505:[C4H6N3O2]+;129.0573:[C4H6N3O2]+H+;130.0644:[C4H6N3O2+H]+H+;140.0495:[C6H8N2O2]+;142.0654:[C6H8N2O2+H]+H+;143.0741:[C6H8N2O2+2H]+H+;144.0777:[C6H10N2O2+H]+H+;146.0621:[C9H8NO]+;153.0579:[C7H6N2O2+2H]+H+;154.065:[C6H10N3O2-2H]+;158.0577:[C6H10N2O3]+;165.0699:[C8H7N2O2+H]+H+;169.0529:[C7H8N2O3]+H+;170.0613:[C7H8N2O3+H]+H+;178.0651:[C9H8N2O2+H]+H+;188.0614:[C10H9N2O2-H]+;189.0709:[C10H9N2O2]+;190.0757:[C10H9N2O2]+H+;191.0854:[C10H9N2O2+H]+H+;192.085:[C10H9N2O2+2H]+H+;200.062:[C7H11N3O4-H]+;201.0692:[C7H11N3O4]+;202.077:[C7H11N3O4]+H+;203.0737:[C10H10N3O2-H]+;204.0809:[C10H10N3O2]+;205.0862:[C10H10N3O2]+H+;212.0715:[C8H9N3O4]+H+;216.0807:[C11H8N3O2+H]+H+;217.0888:[C11H8N3O2+2H]+H+;218.0946:[C12H13N2O2]+H+;219.0802:[C11H10N2O3]+H+;219.0987:[C11H10N3O2+2H]+H+;220.076:[C11H10N2O3+H]+H+;227.0759:[C9H11N2O5]+;228.081:[C9H11N2O5]+H+;229.0843:[C12H13N3O2-2H]+;230.0961:[C12H13N3O2-H]+;244.077:[C12H10N3O3]+;245.0845:[C12H10N3O3]+H+;246.0914:[C12H10N3O3+H]+H+;247.0953:[C12H10N3O3+2H]+H+;248.0996:[C12H12N3O3+H]+H+;256.0763:[C13H12N3O3-2H]+;274.0867:[C13H10N3O4+H]+H+;275.0898:[C13H10N3O4+2H]+H+ UHFFFAOYSA VQRQBKYESYFJRF 668.205569254236 89.0388_8.4;104.0492_6.5;115.0551_19.0;116.049_10.0;128.0505_20.6;129.0573_28.5;130.0644_19.0;140.0495_8.7;142.0654_7.5;143.0741_47.6;144.0777_12.7;146.0621_8.7;153.0579_12.1;154.065_63.4;158.0577_8.2;165.0699_12.4;169.0529_19.0;170.0613_15.5;178.0651_8.1;188.0614_6.7;189.0709_17.4;190.0757_12.5;191.0854_52.3;192.085_7.8;200.062_13.0;201.0692_38.1;202.077_20.6;203.0737_22.2;204.0809_36.5;205.0862_10.6;212.0715_15.5;216.0807_128.4;217.0888_999.0;218.0946_269.6;219.0802_20.6;219.0987_44.4;220.076_12.1;227.0759_22.2;228.081_14.3;229.0843_14.3;230.0961_15.7;244.077_46.0;245.0845_69.8;246.0914_856.3;247.0953_103.1;248.0996_15.5;256.0763_7.6;274.0867_269.6;275.0898_44.4 49 54 507 507_CNP0121191 0.8778057630647339 0.7610972473049012 InChI=1S/C16H18O6/c1-7-14-8(4-9(22-7)6-13(19)20)5-10-11(17)2-3-12(18)15(10)16(14)21/h5,7,9,11,17,21H,2-4,6H2,1H3,(H,19,20)/p-1 696.0;796.0;696.0;696.0;1224.0;1920.0;2020.0;1224.0;1224.0;2020.0;1684.0;1672.0;1772.0;796.0;1584.0;796.0;808.0;708.0;708.0;2020.0;1068.0;808.0;708.0;708.0;696.0;808.0;908.0;808.0;708.0;708.0;896.0;796.0;448.0;348.0;348.0;1056.0;708.0;696.0 2 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305.10306184391004 CNP0067669 C16H17O6- 116.049:[C5H7O3]+H+;128.0505:[C6H9O3-H]+;129.0573:[C6H9O3]+;130.0644:[C6H9O3]+H+;140.0495:[C7H7O3]+H+;142.0654:[C7H9O3]+H+;143.0741:[C7H9O3+H]+H+;153.0579:[C8H8O3]+H+;154.065:[C8H9O3]+H+;158.0577:[C7H8O4+H]+H+;163.0364:[C9H8O3-H]+;169.0529:[C8H7O4+H]+H+;170.0613:[C8H7O4+2H]+H+;178.0651:[C10H8O3+H]+H+;180.081:[C10H11O3]+H+;192.085:[C11H10O3+H]+H+;203.0737:[C12H12O3-H]+;204.0809:[C12H12O3]+;205.0862:[C12H12O3]+H+;212.0715:[C10H10O5+H]+H+;216.0807:[C13H12O3]+;217.0888:[C13H14O3-H]+;218.0946:[C13H14O3]+;219.0987:[C13H14O3]+H+;220.076:[C12H11O4]+H+;220.1024:[C13H14O3+H]+H+;227.0759:[C14H13O3-2H]+;228.081:[C14H13O3-H]+;229.0843:[C14H13O3]+;230.0961:[C14H13O3]+H+;244.077:[C14H14O4-2H]+;245.0845:[C14H14O4-H]+;246.0914:[C14H15O4-H]+;247.0953:[C14H15O4]+;248.0996:[C14H15O4]+H+;256.0763:[C15H12O4]+;274.0867:[C15H14O5]+;275.0898:[C15H15O5]+ UHFFFAOYSA WGMNUJNCGZFZPD 668.0738154902912 116.049_10.0;128.0505_20.6;129.0573_28.5;130.0644_19.0;140.0495_8.7;142.0654_7.5;143.0741_47.6;153.0579_12.1;154.065_63.4;158.0577_8.2;163.0364_12.1;169.0529_19.0;170.0613_15.5;178.0651_8.1;180.081_7.0;192.085_7.8;203.0737_22.2;204.0809_36.5;205.0862_10.6;212.0715_15.5;216.0807_128.4;217.0888_999.0;218.0946_269.6;219.0987_44.4;220.076_12.1;220.1024_9.2;227.0759_22.2;228.081_14.3;229.0843_14.3;230.0961_15.7;244.077_46.0;245.0845_69.8;246.0914_856.3;247.0953_103.1;248.0996_15.5;256.0763_7.6;274.0867_269.6;275.0898_44.4 38 54 507 507_CNP0067669 0.8842365718055396 0.7599671698738311 InChI=1S/C14H15N3O5/c1-8(16-10(18)7-21-2)13-11(14(19)20)12(17-22-13)9-4-3-5-15-6-9/h3-6,8H,7H2,1-2H3,(H,16,18)(H,19,20) 305.0;1773.0;1219.0;448.0;1724.0;1685.0;1785.0;1585.0;1685.0;1785.0;1773.0;1225.0;1573.0;1573.0;1572.0;1661.0;1761.0;1861.0;665.0;765.0;865.0;1148.0;1248.0;1625.0;908.0;796.0;896.0;1556.0;405.0;1784.0;1572.0;348.0;348.0;448.0;908.0;696.0;696.0;708.0;808.0;908.0;720.0;360.0;460.0 2 89.0388:C([C]O[C])(=[N])[O];104.0492:[c]1[c][c]n[c]c1-[c][c];105.0452:[c]1[c][c]n[c]c1-[c][n];115.0551:[C]([C])N=C([C]O[C])[O];116.049:[C]([C])c([c]C(=O)[O])o;128.0505:[C]([C])([c]o[n])N=C([C])[O];129.0573:[C]([C])([c]o[n])N=C([C])[O];140.0495:[C]([C])([c]o[n])N=[C][C]O[C];142.0654:[C]([C])([c]o[n])N=[C][C]O[C];143.0741:[C]([C])([c]o[n])N=[C][C]O[C];146.0621:C([C]O[C])(=N[C][c]o[n])[O];158.0577:[C]([C])([c]o[n])N=C([C]O[C])[O];163.0364:[c]([c])c([c])-c1c([c]on1)C(=O)[O];169.0529:[C]([C])(c([c])o[n])N=C([C]O[C])[O];170.0613:[C]([C])([c]on[c])N=C([C]O[C])[O];188.0614:[c]1[c][c]n[c]c1-[c]c([c][C][C])C(=O)[O];189.0709:[c]1[c][c]n[c]c1-[c]c([c][C][C])C(=O)[O];190.0757:[c]1[c][c]n[c]c1-[c]c([c][C][C])C(=O)[O];200.062:[c]1[c][c]n[c]c1-c2c(c([C][C])on2)[C]=O;201.0692:[c]1[c][c]n[c]c1-c2c(c([C][C])on2)[C]=O;202.077:[c]1[c][c]n[c]c1-c2c(c([C][C])on2)[C]=O;203.0737:[c]1[c][c]n[c]c1-c2c(c([C][C])on2)[C][O];204.0809:[c]1[c][c]n[c]c1-c2c(c([C][C])on2)[C][O];205.0862:[c]1[c][c]n[c]c1-[c]c(c([C][C])o)C(=O)[O];212.0715:[C]([C])(c1c([c]no1)C(=O)[O])N=[C][C]O[C];216.0807:[c]1[c][c]n[c]c1-c2[c]c([C]([C])N=[C][O])on2;217.0888:[c]1[c][c]n[c]c1-c2[c]c([C]([C])N=[C][O])on2;218.0946:[c]1[c][c]n[c]c1-c2c(c([C]([C])[N])on2)[C][O];219.0802:[c]1[c][c]n[c]c1-c2c(c([C][C])on2)C(=O)[O];219.0987:[c]1[c][c]n[c]c1-[c]no[c][C]([C])N=C([C])[O];220.076:[c]([c])[c]-c1[c]c([C]([C])N=C([C]O[C])[O])on1;227.0759:[C]([C])(c1c([c]no1)C(=O)[O])N=C([C]O[C])[O];228.081:[C]([C])(c1c([c]no1)C(=O)[O])N=C([C]O[C])[O];229.0843:[C]([C])(c1c([c]no1)C(=O)[O])N=C([C]O[C])[O];230.0961:[c]1[c][c]n[c]c1-c2[c]c([C]([C])N=C([C])[O])on2;244.077:[c]1[c][c]n[c]c1-c2[c]c([C]N=C([C]O[C])[O])on2;245.0845:[c]1[c][c]n[c]c1-c2[c]c([C]N=C([C]O[C])[O])on2;246.0914:[c]1[c][c]n[c]c1-c2[c]c([C]([C])N=C([C][O])[O])on2;247.0953:[c]1[c][c]n[c]c1-c2[c]c([C]([C])N=C([C][O])[O])on2;248.0996:[c]1[c][c]n[c]c1-c2[c]c([C]([C])N=C([C][O])[O])on2;256.0763:[c]1[c][c]n[c]c1-c2c(c([C]([C])N=[C][C])on2)C(=O)[O];274.0867:[c]1[c][c]n[c]c1-c2c(c([C]([C])N=C([C])[O])on2)C(=O)[O];275.0898:[c]1[c][c]n[c]c1-c2c(c([C]([C])N=C([C])[O])on2)C(=O)[O] 305.10117058000003 CNP0015431 C14H15N3O5 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UHFFFAOYSA BLQFOFIPERVOIC 667.0818592799016 89.0388_8.4;104.0492_6.5;105.0452_6.7;115.0551_19.0;116.049_10.0;128.0505_20.6;129.0573_28.5;140.0495_8.7;142.0654_7.5;143.0741_47.6;146.0621_8.7;158.0577_8.2;163.0364_12.1;169.0529_19.0;170.0613_15.5;188.0614_6.7;189.0709_17.4;190.0757_12.5;200.062_13.0;201.0692_38.1;202.077_20.6;203.0737_22.2;204.0809_36.5;205.0862_10.6;212.0715_15.5;216.0807_128.4;217.0888_999.0;218.0946_269.6;219.0802_20.6;219.0987_44.4;220.076_12.1;227.0759_22.2;228.081_14.3;229.0843_14.3;230.0961_15.7;244.077_46.0;245.0845_69.8;246.0914_856.3;247.0953_103.1;248.0996_15.5;256.0763_7.6;274.0867_269.6;275.0898_44.4 43 54 507 507_CNP0015431 0.8860180759759434 0.7216025141543655 InChI=1S/C14H15N3O5/c1-3-22-13(18)11-8(2)15-14(19)16-12(11)9-6-4-5-7-10(9)17(20)21/h4-7,12H,3H2,1-2H3,(H2,15,16,19) 958.0;958.0;1365.0;1213.0;808.0;1013.0;1113.0;1201.0;708.0;696.0;653.0;1213.0;1460.0;1058.0;958.0;958.0;1058.0;1158.0;1784.0;1684.0;1584.0;1266.0;1266.0;1170.0;1934.0;765.0;865.0;1055.0;1058.0;1155.0;896.0;1630.0;1784.0;1423.0;1323.0;1223.0;653.0;653.0;753.0;610.0;610.0;808.0;908.0 2 89.0388:[c]1[c][c]c([c][c]1)[C];104.0492:[c]1[c][c]c([c][c]1)[C][N];115.0551:[C]([C])OC([C][C][N])=O;128.0505:C([C])(=[C][C]=O)N=C([N])[O];140.0495:C1([C])=C([C][N]C(=N1)[O])[C]=O;153.0579:[C]([C])OC([C]=C([C])N=[C][N])=O;154.065:[C]([C])OC([C]=C([C])N=[C][N])=O;158.0577:C([C])(=[C]C(=O)O[C])N=C([N])[O];165.0699:[C]([C])OC(C1=C([C])N=[C][N][C]1)=O;169.0529:C1([C])=C([C][N]C(=N1)[O])C(=O)O[C];170.0613:[C]([C])OC([C]=C([C])N=C([N])[O])=O;178.0651:[c]1[c][c]c(c([c]1)N(=O)=O)[C][N][C]=[N];180.081:[c]1[c][c]c(c([c]1)N=O)[C][N]C(=[N])[O];188.0614:[c]1[c][c]c(c([c]1)N(=O)=O)[C]([C]=[C][C])[N];189.0709:[c]1[c][c]c(c([c]1)N(=O)=O)[C]([C]=[C][C])[N];190.0757:[c]1[c][c]c(c([c]1)N(=O)=O)[C]([C]=[C][C])[N];191.0854:[c]1[c][c]c(c([c]1)N(=O)=O)[C]([C]=[C][C])[N];192.085:[c]1[c][c]c(c([c]1)N(=O)=O)[C]([C]=[C][C])[N];200.062:[c]([c][c][c][C]1C(=C([C])N=C([N]1)[O])[C]=O)[c];201.0692:[c]([c][c][c][C]1C(=C([C])N=C([N]1)[O])[C]=O)[c];202.077:[c]([c][c][c][C]1C(=C([C])N=C([N]1)[O])[C]=O)[c];203.0737:[c]1[c][c]c(c([c]1)N(=O)=O)[C]([C]=C([C])[N])[N];204.0809:[c]1[c][c]c(c([c]1)N(=O)=O)[C]([C]=C([C])[N])[N];205.0862:[c]1[c][c]c(c([c]1)N(=O)=O)[C]C(=[C][C])[C]=O;212.0715:[C]([C])OC(C(=[C][C])[C]([c][c]N(=O)=O)[N])=O;216.0807:[c]1[c][c]c([c][c]1)[C]2C(=C([C])N=C([N]2)[O])[C]=O;217.0888:[c]1[c][c]c([c][c]1)[C]2C(=C([C])N=C([N]2)[O])[C]=O;218.0946:[c]1[c][c]c(c([c]1)N=O)[C]2[C]=C([C])N=C([N]2)[O];219.0802:[c]1[c][c]c(c([c]1)N(=O)=O)[C][C]=C([C])N=[C][O];219.0987:[c]1[c][c]c(c([c]1)N=O)[C]2[C]=C([C])N=C([N]2)[O];220.076:[c]1[c][c]c(c([c]1)N(=O)=O)[C]2[C]=[C]N=C([N]2)[O];220.1024:[C]([C])OC([C][C](c1[c][c][c][c][c]1)[N][C][O])=O;227.0759:[C]([C])OC(C1=C([C])N=[C][N][C]1[c][c][c][c][c])=O;228.081:[C]([C])OC(C(=C([C])[N])[C](c1[c][c][c][c][c]1)[N])=O;229.0843:[C]([C])OC(C(=C([C])[N])[C](c1[c][c][c][c][c]1)[N])=O;230.0961:[C]([C])OC(C(=C([C])[N])[C](c1[c][c][c][c][c]1)[N])=O;244.077:[c]1[c][c]c([c][c]1)[C]2C(=C([C])N=C([N]2)[O])C(=O)O[C];245.0845:[c]1[c][c]c([c][c]1)[C]2C(=C([C])N=C([N]2)[O])C(=O)O[C];246.0914:[c]1[c][c]c([c][c]1)[C]2C(=C([C])N=C([N]2)[O])C(=O)O[C];247.0953:[C]([C])OC(C(=[C][C])[C]c1[c][c][c][c]c1N(=O)=O)=O;248.0996:[C]([C])OC(C(=[C][C])[C]c1[c][c][c][c]c1N(=O)=O)=O;274.0867:[c]1[c][c]c(c([c]1)N(=O)=O)[C]2C(=C([C])N=[C][N]2)C(=O)O[C];275.0898:[c]1[c][c]c(c([c]1)N(=O)=O)[C]2C(=C([C])N=[C][N]2)C(=O)O[C] 305.10117058 CNP0124145 C14H15N3O5 89.0388:[C7H5]+;104.0492:[C7H6N]+;115.0551:[C5H7NO2+H]+H+;128.0505:[C5H5N2O2+2H]+H+;140.0495:[C6H6N2O2+H]+H+;153.0579:[C7H8N2O2]+H+;154.065:[C7H8N2O2+H]+H+;158.0577:[C6H7N2O3+2H]+H+;165.0699:[C8H9N2O2]+;169.0529:[C7H8N2O3]+H+;170.0613:[C7H10N2O3]+;178.0651:[C8H5N3O2+2H]+H+;180.081:[C8H7N3O2+2H]+H+;188.0614:[C10H9N2O2-H]+;189.0709:[C10H9N2O2]+;190.0757:[C10H9N2O2]+H+;191.0854:[C10H9N2O2+H]+H+;192.085:[C10H9N2O2+2H]+H+;200.062:[C11H10N2O2-2H]+;201.0692:[C11H10N2O2-H]+;202.077:[C11H10N2O2]+;203.0737:[C10H9N3O2]+;204.0809:[C10H9N3O2]+H+;205.0862:[C11H8NO3+2H]+H+;212.0715:[C9H10N2O4+H]+H+;216.0807:[C12H10N2O2+H]+H+;217.0888:[C12H10N2O2+2H]+H+;218.0946:[C11H10N3O2+H]+H+;219.0802:[C11H9N2O3+H]+H+;219.0987:[C11H10N3O2+2H]+H+;220.076:[C10H7N3O3+2H]+H+;220.1024:[C12H12NO3+H]+H+;227.0759:[C13H13N2O2-2H]+;228.081:[C13H14N2O2-2H]+;229.0843:[C13H14N2O2-H]+;230.0961:[C13H14N2O2]+;244.077:[C13H12N2O3]+;245.0845:[C13H12N2O3]+H+;246.0914:[C13H12N2O3+H]+H+;247.0953:[C13H13NO4]+;248.0996:[C13H13NO4]+H+;274.0867:[C13H10N3O4+H]+H+;275.0898:[C13H10N3O4+2H]+H+ UHFFFAOYSA IXWFTGMONIZBQL 633.4062389603774 89.0388_8.4;104.0492_6.5;115.0551_19.0;128.0505_20.6;140.0495_8.7;153.0579_12.1;154.065_63.4;158.0577_8.2;165.0699_12.4;169.0529_19.0;170.0613_15.5;178.0651_8.1;180.081_7.0;188.0614_6.7;189.0709_17.4;190.0757_12.5;191.0854_52.3;192.085_7.8;200.062_13.0;201.0692_38.1;202.077_20.6;203.0737_22.2;204.0809_36.5;205.0862_10.6;212.0715_15.5;216.0807_128.4;217.0888_999.0;218.0946_269.6;219.0802_20.6;219.0987_44.4;220.076_12.1;220.1024_9.2;227.0759_22.2;228.081_14.3;229.0843_14.3;230.0961_15.7;244.077_46.0;245.0845_69.8;246.0914_856.3;247.0953_103.1;248.0996_15.5;274.0867_269.6;275.0898_44.4 43 54 507 507_CNP0124145 0.857230364577552 0.7211043489617878 InChI=1S/C14H15N3O5/c1-3-22-13(18)11-8(2)15-14(19)16-12(11)9-5-4-6-10(7-9)17(20)21/h4-7,12H,3H2,1-2H3,(H2,15,16,19) 958.0;958.0;1365.0;1213.0;808.0;1013.0;1113.0;1201.0;708.0;696.0;653.0;1213.0;1460.0;1058.0;958.0;958.0;1058.0;1158.0;1784.0;1684.0;1584.0;1266.0;1266.0;1170.0;2341.0;765.0;865.0;1055.0;1058.0;1155.0;896.0;1630.0;1784.0;1423.0;1323.0;1223.0;653.0;653.0;753.0;610.0;610.0;808.0;908.0 2 89.0388:[c]1[c][c][c][c]c1[C];104.0492:[c]1[c][c][c][c]c1[C][N];115.0551:[C]([C])OC([C][C][N])=O;128.0505:C([C])(=[C][C]=O)N=C([N])[O];140.0495:C1([C])=C([C][N]C(=N1)[O])[C]=O;153.0579:[C]([C])OC([C]=C([C])N=[C][N])=O;154.065:[C]([C])OC([C]=C([C])N=[C][N])=O;158.0577:C([C])(=[C]C(=O)O[C])N=C([N])[O];165.0699:[C]([C])OC(C1=C([C])N=[C][N][C]1)=O;169.0529:C1([C])=C([C][N]C(=N1)[O])C(=O)O[C];170.0613:[C]([C])OC([C]=C([C])N=C([N])[O])=O;178.0651:[c]1[c][c]c([c]c1[C][N][C]=[N])N(=O)=O;180.081:[c]1[c][c]c([c]c1[C][N]C(=[N])[O])N=O;188.0614:[c]1[c][c]c([c]c1[C]([C]=[C][C])[N])N(=O)=O;189.0709:[c]1[c][c]c([c]c1[C]([C]=[C][C])[N])N(=O)=O;190.0757:[c]1[c][c]c([c]c1[C]([C]=[C][C])[N])N(=O)=O;191.0854:[c]1[c][c]c([c]c1[C]([C]=[C][C])[N])N(=O)=O;192.085:[c]1[c][c]c([c]c1[C]([C]=[C][C])[N])N(=O)=O;200.062:[c]([c][c])c([c])[C]1C(=C([C])N=C([N]1)[O])[C]=O;201.0692:[c]([c][c])c([c])[C]1C(=C([C])N=C([N]1)[O])[C]=O;202.077:[c]([c][c])c([c])[C]1C(=C([C])N=C([N]1)[O])[C]=O;203.0737:[c]1[c][c]c([c]c1[C]([C]=C([C])[N])[N])N(=O)=O;204.0809:[c]1[c][c]c([c]c1[C]([C]=C([C])[N])[N])N(=O)=O;205.0862:[c]1[c][c]c([c]c1[C]C(=[C][C])[C]=O)N(=O)=O;212.0715:[C]([C])OC([C][C](c([c])[c][c]N(=O)=O)[N])=O;216.0807:[c]1[c][c][c][c]c1[C]2C(=C([C])N=C([N]2)[O])[C]=O;217.0888:[c]1[c][c][c][c]c1[C]2C(=C([C])N=C([N]2)[O])[C]=O;218.0946:[c]1[c][c]c([c]c1[C]2[C]=C([C])N=C([N]2)[O])N=O;219.0802:[c]1[c][c]c([c]c1[C][C]=C([C])N=[C][O])N(=O)=O;219.0987:[c]1[c][c]c([c]c1[C]2[C]=C([C])N=C([N]2)[O])N=O;220.076:[c]1[c][c]c([c]c1[C]2[C]=[C]N=C([N]2)[O])N(=O)=O;220.1024:[C]([C])OC([C][C](c1[c][c][c][c][c]1)[N][C][O])=O;227.0759:[C]([C])OC(C1=C([C])N=[C][N][C]1c([c][c][c])[c])=O;228.081:[C]([C])OC(C(=C([C])[N])[C](c1[c][c][c][c][c]1)[N])=O;229.0843:[C]([C])OC(C(=C([C])[N])[C](c1[c][c][c][c][c]1)[N])=O;230.0961:[C]([C])OC(C(=C([C])[N])[C](c1[c][c][c][c][c]1)[N])=O;244.077:[c]1[c][c][c][c]c1[C]2C(=C([C])N=C([N]2)[O])C(=O)O[C];245.0845:[c]1[c][c][c][c]c1[C]2C(=C([C])N=C([N]2)[O])C(=O)O[C];246.0914:[c]1[c][c][c][c]c1[C]2C(=C([C])N=C([N]2)[O])C(=O)O[C];247.0953:[C]([C])OC(C(=[C][C])[C]c1[c][c][c]c([c]1)N(=O)=O)=O;248.0996:[C]([C])OC(C(=[C][C])[C]c1[c][c][c]c([c]1)N(=O)=O)=O;274.0867:[c]1[c][c]c([c]c1[C]2C(=C([C])N=[C][N]2)C(=O)O[C])N(=O)=O;275.0898:[c]1[c][c]c([c]c1[C]2C(=C([C])N=[C][N]2)C(=O)O[C])N(=O)=O 305.10117058 CNP0031361 C14H15N3O5 89.0388:[C7H5]+;104.0492:[C7H6N]+;115.0551:[C5H7NO2+H]+H+;128.0505:[C5H5N2O2+2H]+H+;140.0495:[C6H6N2O2+H]+H+;153.0579:[C7H8N2O2]+H+;154.065:[C7H8N2O2+H]+H+;158.0577:[C6H7N2O3+2H]+H+;165.0699:[C8H9N2O2]+;169.0529:[C7H8N2O3]+H+;170.0613:[C7H10N2O3]+;178.0651:[C8H5N3O2+2H]+H+;180.081:[C8H7N3O2+2H]+H+;188.0614:[C10H9N2O2-H]+;189.0709:[C10H9N2O2]+;190.0757:[C10H9N2O2]+H+;191.0854:[C10H9N2O2+H]+H+;192.085:[C10H9N2O2+2H]+H+;200.062:[C11H10N2O2-2H]+;201.0692:[C11H10N2O2-H]+;202.077:[C11H10N2O2]+;203.0737:[C10H9N3O2]+;204.0809:[C10H9N3O2]+H+;205.0862:[C11H8NO3+2H]+H+;212.0715:[C9H9N2O4+2H]+H+;216.0807:[C12H10N2O2+H]+H+;217.0888:[C12H10N2O2+2H]+H+;218.0946:[C11H10N3O2+H]+H+;219.0802:[C11H9N2O3+H]+H+;219.0987:[C11H10N3O2+2H]+H+;220.076:[C10H7N3O3+2H]+H+;220.1024:[C12H12NO3+H]+H+;227.0759:[C13H13N2O2-2H]+;228.081:[C13H14N2O2-2H]+;229.0843:[C13H14N2O2-H]+;230.0961:[C13H14N2O2]+;244.077:[C13H12N2O3]+;245.0845:[C13H12N2O3]+H+;246.0914:[C13H12N2O3+H]+H+;247.0953:[C13H13NO4]+;248.0996:[C13H13NO4]+H+;274.0867:[C13H10N3O4+H]+H+;275.0898:[C13H10N3O4+2H]+H+ UHFFFAOYSA PPBNQKLDXXHPMH 632.9689609093421 89.0388_8.4;104.0492_6.5;115.0551_19.0;128.0505_20.6;140.0495_8.7;153.0579_12.1;154.065_63.4;158.0577_8.2;165.0699_12.4;169.0529_19.0;170.0613_15.5;178.0651_8.1;180.081_7.0;188.0614_6.7;189.0709_17.4;190.0757_12.5;191.0854_52.3;192.085_7.8;200.062_13.0;201.0692_38.1;202.077_20.6;203.0737_22.2;204.0809_36.5;205.0862_10.6;212.0715_15.5;216.0807_128.4;217.0888_999.0;218.0946_269.6;219.0802_20.6;219.0987_44.4;220.076_12.1;220.1024_9.2;227.0759_22.2;228.081_14.3;229.0843_14.3;230.0961_15.7;244.077_46.0;245.0845_69.8;246.0914_856.3;247.0953_103.1;248.0996_15.5;274.0867_269.6;275.0898_44.4 43 54 507 507_CNP0031361 0.8577091743007947 0.683056899466884 InChI=1S/C19H15NO3/c1-21-18-11-14(20-16-5-3-2-4-15(16)18)8-6-13-7-9-17-19(10-13)23-12-22-17/h2-11H,12H2,1H3 1332.0;1672.0;2045.0;1572.0;808.0;908.0;1672.0;972.0;1172.0;1672.0;1772.0;908.0;708.0;808.0;348.0;1684.0;708.0;708.0;1584.0;1784.0;1325.0;1584.0;1584.0;1684.0;1785.0;1784.0;1684.0;1584.0;1584.0;1684.0;2045.0;1225.0;1325.0;2044.0;1684.0;2144.0;1584.0;1180.0;1080.0;1080.0;1180.0;1080.0;1080.0;1180.0;1280.0;2044.0;1280.0;360.0;460.0 2 89.0388:[c]1[c]c([C])[c][c][c]1;104.0492:[c]1[c][c][c]c([c]1)n[c];115.0551:[C](=[C]c1[c][c][c][c][c]1)[c];116.049:[c]1[c][c][c]c([c]1)n[c][c];128.0505:[c]1[c][c]c2c([c]1)n[c][c][c]2;129.0573:[c]1[c][c]c2c([c]1)n[c][c][c]2;130.0644:[c]1[c][c][c]c([c]1)n[c][C]=[C];140.0495:[c]1[c][c]c2c([c]1)nc([C])[c][c]2;142.0654:[c]1[c][c]c2c([c]1)nc([C])[c][c]2;143.0741:[c]1[c][c][c]c([c]1)nc([C]=[C])[c];144.0777:[c]1[c][c][c]c([c]1)nc([C]=[C])[c];146.0621:[c]1[c][c]c2c([c]1)n[c][c]c2[O];153.0579:[c]1[c][c]c2c([c]1)nc([C]=[C])[c][c]2;154.065:[c]1[c][c]c2c([c]1)nc([C]=[C])[c][c]2;158.0577:[c]1[c][c]c2c([c]1)n[c][c]c2O[C];163.0364:[c]1[c][c]c2c([c]1)nc([C]=[C][c])[c][c]2;169.0529:[c]1[c][c]c2c([c]1)nc([C]=[C])[c]c2[O];170.0613:[c]1[c][c]c2c([c]1)nc([C]=[C])[c]c2[O];178.0651:[c]1[c][c]c2c([c]1)nc([C]=[C][c][c])[c][c]2;180.081:[c]1[c][c]c2c([c]1)nc([C]=[C][c][c])[c][c]2;188.0614:[C](=[C]c1[c][c]c2c([c]1)O[C]O2)c([c])[n];190.0757:[c]1[c][c]c2c([c]1)nc([C]=[C]c([c])[c])[c][c]2;191.0854:[c]1[c][c]c2c([c]1)nc([C]=[C]c([c])[c])[c][c]2;192.085:[c]1[c][c]c2c([c]1)nc([C]=[C]c([c])[c])[c][c]2;200.062:[C](=[C]c1[c][c]c2c([c]1)O[C]O2)c([c][c])[n];201.0692:[c]1[c][c]c2c([c]1)nc([C]=[C]c([c][c])[c])[c][c]2;202.077:[c]1[c][c]c2c([c]1)nc([C]=[C]c([c][c])[c])[c][c]2;203.0737:[c]1[c][c]c2c([c]1)nc([C]=[C]c([c][c])[c])[c][c]2;204.0809:[c]1[c][c]c2c([c]1)nc([C]=[C]c([c][c])[c])[c][c]2;205.0862:[c]1[c][c]c2c([c]1)nc([C]=[C]c([c][c])[c])[c][c]2;212.0715:[C](=[C]c1[c][c][c]c([c]1)O[C])c([c][c]O[C])[n];216.0807:[C](=[C]c1[c][c]c2c([c]1)O[C]O2)[c][c][c]O[C];217.0888:[C](=[C]c1[c][c]c2c([c]1)O[C]O2)[c][c][c]O[C];218.0946:[c]1[c][c][c]c([c]1)nc([C]=[C]c2[c][c][c][c][c]2)[c];219.0802:[c]1[c][c]c2c([c]1)nc([C]=[C]c([c][c])[c])[c]c2[O];219.0987:[c]1[c][c][c]c([c]1)nc([C]=[C]c2[c][c][c][c][c]2)[c];220.076:[c]1[c][c]c2c([c]1)nc([C]=[C]c([c][c])[c])[c]c2[O];227.0759:[c]1[c][c]c2c([c]1)nc([C]=[C]c3[c][c][c][c][c]3)[c][c]2;228.081:[c]1[c][c]c2c([c]1)nc([C]=[C]c3[c][c][c][c][c]3)[c][c]2;229.0843:[c]1[c][c]c2c([c]1)nc([C]=[C]c3[c][c][c][c][c]3)[c][c]2;230.0961:[c]1[c][c]c2c([c]1)nc([C]=[C]c3[c][c][c][c][c]3)[c][c]2;244.077:[c]1[c][c]c2c([c]1)nc([C]=[C]c3[c][c][c][c][c]3)[c]c2[O];245.0845:[c]1[c][c]c2c([c]1)nc([C]=[C]c3[c][c][c][c][c]3)[c]c2[O];246.0914:[c]1[c][c]c2c([c]1)nc([C]=[C]c3[c][c][c][c][c]3)[c]c2[O];247.0953:[c]1[c][c]c2c([c]1)nc([C]=[C]c3[c][c][c][c][c]3)[c]c2[O];248.0996:[c]([c])c1c([c])c([c]c([C]=[C]c2[c][c][c][c][c]2)n1)O[C];256.0763:[c]1[c][c]c2c([c]1)nc([C]=[C]c3[c][c][c]c([c]3)O[C])[c][c]2;274.0867:[c]1[c][c]c2c([c]1)nc([C]=[C]c3[c][c]c4c([c]3)O[C]O4)[c][c]2;275.0898:[c]1[c][c]c2c([c]1)nc([C]=[C]c3[c][c]c4c([c]3)O[C]O4)[c][c]2 305.10519334 CNP0211009 C19H15NO3 89.0388:[C7H4]+H+;104.0492:[C7H4N+H]+H+;115.0551:[C9H5+H]+H+;116.049:[C8H5N]+H+;128.0505:[C9H4N+H]+H+;129.0573:[C9H4N+2H]+H+;130.0644:[C9H6N+H]+H+;140.0495:[C10H5N]+H+;142.0654:[C10H5N+2H]+H+;143.0741:[C10H7N+H]+H+;144.0777:[C10H7N+2H]+H+;146.0621:[C9H5NO+2H]+H+;153.0579:[C11H6N]+H+;154.065:[C11H6N+H]+H+;158.0577:[C10H8NO]+;163.0364:[C12H6N-H]+;169.0529:[C11H7NO]+;170.0613:[C11H7NO]+H+;178.0651:[C13H7N]+H+;180.081:[C13H7N+2H]+H+;188.0614:[C11H8NO2+H]+H+;190.0757:[C14H8N]+;191.0854:[C14H8N]+H+;192.085:[C14H8N+H]+H+;200.062:[C12H7NO2+2H]+H+;201.0692:[C15H9N-2H]+;202.077:[C15H9N-H]+;203.0737:[C15H9N]+;204.0809:[C15H9N]+H+;205.0862:[C15H9N+H]+H+;212.0715:[C13H11NO2-H]+;216.0807:[C13H11O3]+H+;217.0888:[C13H11O3+H]+H+;218.0946:[C16H10N+H]+H+;219.0802:[C15H10NO-H]+;219.0987:[C16H10N+2H]+H+;220.076:[C15H10NO]+;227.0759:[C17H10N-H]+;228.081:[C17H10N]+;229.0843:[C17H10N]+H+;230.0961:[C17H10N+H]+H+;244.077:[C17H10NO]+;245.0845:[C17H10NO]+H+;246.0914:[C17H10NO+H]+H+;247.0953:[C17H10NO+2H]+H+;248.0996:[C17H12NO+H]+H+;256.0763:[C18H12NO-2H]+;274.0867:[C18H11NO2]+H+;275.0898:[C18H11NO2+H]+H+ UHFFFAOYSA CSEYCWDCFXVBDU 599.5717769834466 89.0388_8.4;104.0492_6.5;115.0551_19.0;116.049_10.0;128.0505_20.6;129.0573_28.5;130.0644_19.0;140.0495_8.7;142.0654_7.5;143.0741_47.6;144.0777_12.7;146.0621_8.7;153.0579_12.1;154.065_63.4;158.0577_8.2;163.0364_12.1;169.0529_19.0;170.0613_15.5;178.0651_8.1;180.081_7.0;188.0614_6.7;190.0757_12.5;191.0854_52.3;192.085_7.8;200.062_13.0;201.0692_38.1;202.077_20.6;203.0737_22.2;204.0809_36.5;205.0862_10.6;212.0715_15.5;216.0807_128.4;217.0888_999.0;218.0946_269.6;219.0802_20.6;219.0987_44.4;220.076_12.1;227.0759_22.2;228.081_14.3;229.0843_14.3;230.0961_15.7;244.077_46.0;245.0845_69.8;246.0914_856.3;247.0953_103.1;248.0996_15.5;256.0763_7.6;274.0867_269.6;275.0898_44.4 49 54 507 507_CNP0211009 0.9075316129042432 0.6244137314424653 InChI=1S/C19H15NO3/c1-12(20-17-9-5-4-8-15(17)13(2)21)16-11-14-7-3-6-10-18(14)23-19(16)22/h3-11H,1-2H3 972.0;1672.0;1148.0;796.0;1321.0;1308.0;1308.0;1213.0;1013.0;1013.0;1091.0;696.0;2032.0;1903.0;1013.0;1125.0;1025.0;2132.0;1932.0;405.0;1256.0;2132.0;2132.0;2032.0;972.0;972.0;1072.0;2132.0;2032.0;808.0;1256.0;1156.0;1056.0;2132.0;1056.0;2044.0;1156.0;708.0;1256.0;1156.0;1056.0;1056.0;1156.0;1068.0;1068.0 2 89.0388:[c]1[c][c]c([c])[c][c]1;104.0492:[c]([c][c])[c][c]N=[C][C];105.0696:[c]1[c][c]c([C][C])[c][c]1;116.049:[c]1[c][c][c]c([c]1)N=[C][C];128.0505:[c]1[c][c]c([c][c][C][C])[c][c]1;129.0573:[c]1[c][c][c]c([c]1)N=C([C])[c];130.0644:[c]1[c][c][c]c([c]1)N=C([C])[c];140.0495:[c]1[c][c]c([c][c]C([C])=[N])[c][c]1;142.0654:[c]1[c][c]c([c][c]C([C])=[N])[c][c]1;143.0741:[c]1[c][c]c([c][c]C([C])=[N])[c][c]1;144.0777:[c]1[c][c]c([C][C])c([c]1)N=[C][C];146.0621:[c]1[c][c]c(C([C])=O)c([c]1)N=[C];153.0579:[c]1[c][c]c([c][c]C([C])=N[c])[c][c]1;154.065:[c]1[c][c]c([C][C])c([c]1)N=C([C])[c];158.0577:[c]1[c][c]c([c][c]C([C])=[N])c([c]1)o;169.0529:[c]1[c][c]c([c]c(C([C])=[N])c=O)[c][c]1;170.0613:[c]1[c][c]c([c]c(C([C])=[N])c=O)[c][c]1;178.0651:[c]1[c][c]c([c][c]C([C])=N[c][c][c])[c][c]1;180.081:[c]1[c][c]c([c][c]C([C])=N[c][c][c])[c][c]1;188.0614:[c]1[c][c]c2[c]c(C([C])=[N])c(=O)oc2[c]1;189.0709:[c]1[c][c][c]c([c]1)N=C([C])c([c])c(=O)o;190.0757:C([C])(c([c])c=O)=Nc([c])c([c])C([C])=O;191.0854:[c]([c])[c][c]N=C([C])[c][c]c1[c][c][c][c][c]1;192.085:[c]([c])[c][c]N=C([C])[c][c]c1[c][c][c][c][c]1;200.062:[c]1[c][c]c(C([C])=O)c([c]1)N=C([C])[c]c=O;201.0692:[c]1[c][c]c(C([C])=O)c([c]1)N=C([C])[c]c=O;202.077:[c]1[c][c]c(C([C])=O)c([c]1)N=C([C])[c]c=O;204.0809:[c]([c][c])[c][c]N=C([C])[c][c]c1[c][c][c][c][c]1;205.0862:C([C])(c([c])c(=O)o)=Nc([c])c([c])C([C])=O;212.0715:[c]1[c][c]c(C([C])=O)c([c]1)N=C([C])c([c])c=O;216.0807:[c]1[c][c][c]c([c]1)N=C([C])[c][c]c2[c][c][c][c][c]2;217.0888:[c]1[c][c][c]c([c]1)N=C([C])[c][c]c2[c][c][c][c][c]2;218.0946:[c]1[c][c][c]c([c]1)N=C([C])[c][c]c2[c][c][c][c][c]2;219.0802:[c]([c])c(c([c])C([C])=O)N=C([C])c([c])c(=O)o;219.0987:[c]1[c][c][c]c([c]1)N=C([C])[c][c]c2[c][c][c][c][c]2;220.076:[c]([c])[c][c]N=C([C])c([c]c1[c][c][c][c][c]1)c=O;220.1024:[c]1[c][c][c]c([c]1)N=C([C])[c][c]c2[c][c][c][c][c]2;229.0843:[c]1[c][c]c(C([C])=O)c([c]1)N=C([C])c([c])c(=O)o;244.077:[c]1[c][c]c(C([C])=O)c([c]1)N=[C][c][c]c2[c][c][c][c][c]2;245.0845:[c]1[c][c]c(C([C])=O)c([c]1)N=[C][c][c]c2[c][c][c][c][c]2;246.0914:[c]1[c][c]c(C([C])=O)c([c]1)N=[C][c][c]c2[c][c][c][c][c]2;247.0953:[c]1[c][c]c(C([C])=O)c([c]1)N=[C][c][c]c2[c][c][c][c][c]2;248.0996:[c]1[c][c]c(C([C])=O)c([c]1)N=[C][c][c]c2[c][c][c][c][c]2;274.0867:[c]1[c][c]c(C([C])=O)c([c]1)N=[C]c([c]c2[c][c][c][c][c]2)c=O;275.0898:[c]1[c][c]c(C([C])=O)c([c]1)N=[C]c([c]c2[c][c][c][c][c]2)c=O 305.10519334 CNP0043205 C19H15NO3 89.0388:[C7H5]+;104.0492:[C7H7N-H]+;105.0696:[C8H7+H]+H+;116.049:[C8H7N-H]+;128.0505:[C10H8]+;129.0573:[C9H7N]+;130.0644:[C9H7N]+H+;140.0495:[C10H8N-2H]+;142.0654:[C10H8N]+;143.0741:[C10H8N]+H+;144.0777:[C10H10N]+;146.0621:[C9H7NO]+H+;153.0579:[C11H8N-H]+;154.065:[C11H10N-2H]+;158.0577:[C10H8NO]+;169.0529:[C11H8NO-H]+;170.0613:[C11H8NO]+;178.0651:[C13H10N-2H]+;180.081:[C13H10N]+;188.0614:[C11H8NO2+H]+H+;189.0709:[C11H8NO2+2H]+H+;190.0757:[C11H9NO2+2H]+H+;191.0854:[C14H11N-2H]+;192.085:[C14H11N-H]+;200.062:[C12H10NO2]+;201.0692:[C12H10NO2]+H+;202.077:[C12H10NO2+H]+H+;204.0809:[C15H12N-2H]+;205.0862:[C11H9NO3+H]+H+;212.0715:[C13H11NO2-H]+;216.0807:[C16H12N-2H]+;217.0888:[C16H12N-H]+;218.0946:[C16H12N]+;219.0802:[C12H10NO3+2H]+H+;219.0987:[C16H12N]+H+;220.076:[C15H11NO-H]+;220.1024:[C16H12N+H]+H+;229.0843:[C13H11NO3]+;244.077:[C17H12NO-2H]+;245.0845:[C17H12NO-H]+;246.0914:[C17H12NO]+;247.0953:[C17H12NO]+H+;248.0996:[C17H12NO+H]+H+;274.0867:[C18H12NO2]+;275.0898:[C18H12NO2]+H+ UHFFFAOYSA JKYDDZCCPXCBML 548.0961407842046 89.0388_8.4;104.0492_6.5;105.0696_8.1;116.049_10.0;128.0505_20.6;129.0573_28.5;130.0644_19.0;140.0495_8.7;142.0654_7.5;143.0741_47.6;144.0777_12.7;146.0621_8.7;153.0579_12.1;154.065_63.4;158.0577_8.2;169.0529_19.0;170.0613_15.5;178.0651_8.1;180.081_7.0;188.0614_6.7;189.0709_17.4;190.0757_12.5;191.0854_52.3;192.085_7.8;200.062_13.0;201.0692_38.1;202.077_20.6;204.0809_36.5;205.0862_10.6;212.0715_15.5;216.0807_128.4;217.0888_999.0;218.0946_269.6;219.0802_20.6;219.0987_44.4;220.076_12.1;220.1024_9.2;229.0843_14.3;244.077_46.0;245.0845_69.8;246.0914_856.3;247.0953_103.1;248.0996_15.5;274.0867_269.6;275.0898_44.4 45 54 507 507_CNP0043205 0.7997973162780045 0.6215961946638132 InChI=1S/C14H15N3O5/c18-12-4-3-8(7-11(12)17(21)22)6-9-14(20)16-5-1-2-10(16)13(19)15-9/h3-4,7,9-10,18H,1-2,5-6H2,(H,15,19) 1549.0;1201.0;1549.0;653.0;753.0;348.0;348.0;1934.0;1201.0;2120.0;1324.0;1224.0;2120.0;2020.0;1920.0;1324.0;1224.0;1729.0;1629.0;1324.0;1224.0;1584.0;1324.0;1224.0;1058.0;2242.0;1158.0;2142.0;1784.0;1466.0;1158.0;1058.0;1013.0;958.0;958.0;1058.0;1784.0;1213.0;1013.0;1061.0 2 115.0551:C([C]N([C])[C]=O)(=[N])[O];128.0505:[C]1([C])C([N][C]C(=N1)[O])=O;129.0573:[C]([C])(C(=[N])[O])N([C])[C]=O;140.0495:[C]1[C][C]N([C]1C(=[N])[O])[C]=O;142.0654:[C]1[C][C]N([C]1C(=[N])[O])[C]=O;153.0579:[C]1[C][C]N2[C]1C(=N[C]C2=O)[O];154.065:[C]1[C][C]N2[C]1C(=N[C]C2=O)[O];163.0364:[c][c]c([C][C][C]=O)[c][c]N(=O)=O;165.0699:[c]1[c]c([C][C]N=[C][O])[c][c]c1[O];169.0529:c([c])([C][C]N=[C][O])[c][c]N(=O)=O;178.0651:[C]1[C][C]N2[C]1C(=N[C]([C][c])C2=O)[O];180.081:[C]1[C][C]N2[C]1C(=N[C]([C][c])C2=O)[O];188.0614:[c][c]c([C][C]1C(N([C])[C]C(=N1)[O])=O)[c];189.0709:[c][c]c([C][C]1C(N([C])[C]C(=N1)[O])=O)[c];190.0757:[c][c]c([C][C]1C(N([C])[C]C(=N1)[O])=O)[c];191.0854:[C]1[C][C]N2[C]1C(=N[C]([C][c][c])C2=O)[O];192.085:[C]1[C][C]N2[C]1C(=N[C]([C][c][c])C2=O)[O];202.077:[C]1[C][C]N2[C]1C(=N[C]([C][c][c][c])C2=O)[O];203.0737:[C]1[C][C]N2[C]1C(=N[C]([C][c][c][c])C2=O)[O];204.0809:[C]1[C][C]N2[C]1C(=N[C]([C]c([c])[c])C2=O)[O];205.0862:[C]1[C][C]N2[C]1C(=N[C]([C]c([c])[c])C2=O)[O];216.0807:[C]1[C][C]N2[C]1C(=N[C]([C][c][c][c][c])C2=O)[O];217.0888:[C]1[C][C]N2[C]1C(=N[C]([C]c([c][c])[c])C2=O)[O];218.0946:[C]1[C][C]N2[C]1C(=N[C]([C]c([c][c])[c])C2=O)[O];219.0802:[c]1[c]c([C][C]2C([N][C]C(=N2)[O])=O)[c][c]c1[O];219.0987:[C]1[C][C]N([C]1[C][O])C([C][C][c][c][c][c][O])=O;220.076:[c]1[c]c([C][C]2C([N][C]C(=N2)[O])=O)[c][c]c1[O];220.1024:[C]1[C][C]N([C]1[C][O])C([C][C][c][c][c][c][O])=O;227.0759:[C]1[C][C]N2[C]1C(=N[C]([C]c([c][c][c])[c])C2=O)[O];228.081:[C]1[C][C]N([C]1)C([C]([C]c2[c][c]c([c][c]2)[O])[N])=O;229.0843:[C]1[C][C][N][C]1C(=N[C][C]c2[c][c]c([c][c]2)[O])[O];230.0961:[C]1[C][C][N][C]1C(=N[C][C]c2[c][c]c([c][c]2)[O])[O];244.077:[C]1[C][C]N([C]1)C([C][C]c2[c][c][c]c([c]2)N(=O)=O)=O;245.0845:[C]([C])[C]1C(=N[C]([C]c2[c][c]c([c][c]2)[O])C([N]1)=O)[O];246.0914:[C]([C])[C]1C(=N[C]([C]c2[c][c]c([c][c]2)[O])C([N]1)=O)[O];247.0953:[C]([C])[C]1C(=N[C]([C]c2[c][c]c([c][c]2)[O])C([N]1)=O)[O];248.0996:[C]1[C][C]N2[C]1[C]=N[C]([C]c([c])[c][c]N(=O)=O)C2=O;256.0763:[C]1[C][C][N][C]1C(=N[C][C]c2[c][c][c]c([c]2)N(=O)=O)[O];274.0867:[C]([C])[C]1C(=N[C]([C]c2[c][c][c]c([c]2)N(=O)=O)C([N]1)=O)[O];275.0898:[C]1[C][C]N([C]1)C([C]([C]c2[c][c]c(c([c]2)N(=O)=O)[O])[N])=O 305.10117058 CNP0088407 C14H15N3O5 115.0551:[C4H4N2O2+2H]+H+;128.0505:[C5H5N2O2+2H]+H+;129.0573:[C5H6N2O2+2H]+H+;140.0495:[C6H8N2O2]+;142.0654:[C6H8N2O2+H]+H+;153.0579:[C7H9N2O2]+;154.065:[C7H9N2O2]+H+;163.0364:[C8H6NO3-H]+;165.0699:[C9H8NO2+2H]+H+;169.0529:[C7H6N2O3+2H]+H+;178.0651:[C9H11N2O2-H]+;180.081:[C9H11N2O2]+H+;188.0614:[C10H10N2O2-2H]+;189.0709:[C10H10N2O2-H]+;190.0757:[C10H10N2O2]+;191.0854:[C10H12N2O2-H]+;192.085:[C10H12N2O2]+;202.077:[C11H12N2O2-2H]+;203.0737:[C11H12N2O2-H]+;204.0809:[C11H13N2O2-H]+;205.0862:[C11H13N2O2]+;216.0807:[C12H12N2O2]+;217.0888:[C12H14N2O2-H]+;218.0946:[C12H14N2O2]+;219.0802:[C11H9N2O3+H]+H+;219.0987:[C12H14NO3-H]+;220.076:[C11H9N2O3+2H]+H+;220.1024:[C12H14NO3]+;227.0759:[C13H13N2O2-2H]+;228.081:[C13H14N2O2-2H]+;229.0843:[C13H15N2O2-2H]+;230.0961:[C13H15N2O2-H]+;244.077:[C13H12N2O3]+;245.0845:[C13H13N2O3]+;246.0914:[C13H13N2O3]+H+;247.0953:[C13H13N2O3+H]+H+;248.0996:[C12H11N3O3+2H]+H+;256.0763:[C13H12N3O3-2H]+;274.0867:[C13H11N3O4]+H+;275.0898:[C13H14N3O4-H]+ UHFFFAOYSA ITINUQXUQFAVER 545.6229712218868 115.0551_19.0;128.0505_20.6;129.0573_28.5;140.0495_8.7;142.0654_7.5;153.0579_12.1;154.065_63.4;163.0364_12.1;165.0699_12.4;169.0529_19.0;178.0651_8.1;180.081_7.0;188.0614_6.7;189.0709_17.4;190.0757_12.5;191.0854_52.3;192.085_7.8;202.077_20.6;203.0737_22.2;204.0809_36.5;205.0862_10.6;216.0807_128.4;217.0888_999.0;218.0946_269.6;219.0802_20.6;219.0987_44.4;220.076_12.1;220.1024_9.2;227.0759_22.2;228.081_14.3;229.0843_14.3;230.0961_15.7;244.077_46.0;245.0845_69.8;246.0914_856.3;247.0953_103.1;248.0996_15.5;256.0763_7.6;274.0867_269.6;275.0898_44.4 40 54 507 507_CNP0088407 0.7997417363210685 0.6210767002581082 InChI=1S/C19H15NO3/c1-2-23-19(22)17-18(21)16-14-10-12-6-4-3-5-11(12)9-13(14)7-8-15(16)20-17/h3-10,17,20H,2H2,1H3 1201.0;1977.0;1496.0;753.0;1324.0;1877.0;2077.0;1772.0;1224.0;1977.0;1672.0;1672.0;1977.0;1977.0;2077.0;753.0;1977.0;1396.0;1396.0;753.0;653.0;653.0;1967.0;1596.0;1244.0;1144.0;1044.0;1044.0;2067.0;1091.0;1091.0;1191.0;653.0;1291.0;653.0;2141.0;2141.0;1224.0;1103.0;1103.0;1203.0;1303.0;1091.0;1091.0 2 89.0388:C([C][N])(=O)O[C];104.0492:[c]1[c]c([c])[c][c]c1[N];115.0551:[C]([C])OC([C]([C])[N])=O;116.049:[C]([C])OC([C][C]=O)=O;128.0505:[c]1[c][c]c2[c][c][c][c]c2[c]1;140.0495:[c]1[c]c2[c][c][c][c]c2[c]c1[N];142.0654:[c]1[c]c2[c][c][c][c]c2[c]c1[N];146.0621:[c]1[c]c([c])[c]c2c1[N][C]C2=O;153.0579:[c]1[c][c]c2[c]c([c][c])[c][c]c2[c]1;154.065:[c]1[c]c2[c]c([c])[c][c]c2[c]c1[N];158.0577:[c]1[c]c([c])c([c])c2c1[N][C]C2=O;163.0364:[c]([c])c1[c]C([C](C(=O)O[C])[N]1)=O;165.0699:[c]([c])c1[c]c2c([c][c][c][c]2)[c]c1[c];169.0529:[c]1[c]c2[c][c][c][c]c2c(c1[N])[C]=O;170.0613:[c]1[c]c2[c][c][c][c]c2c(c1[N])[C]=O;178.0651:[c]1[c][c]c2[c]c3[c][c][c][c]c3[c]c2[c]1;180.081:[c]([c])c1[c]c2c([c][c]c([c]2)[N])[c]c1[c];188.0614:[c]1[c][c]c2[c]c3[c][c][c]c(c3[c]c2[c]1)[C];189.0709:[c]1[c][c]c2[c]c3[c][c][c]c(c3[c]c2[c]1)[C];190.0757:[c]1[c][c]c2[c]c3[c][c]c([c]c3[c]c2[c]1)[N];191.0854:[c]1[c][c]c2[c]c3[c][c]c([c]c3[c]c2[c]1)[N];192.085:[c]1[c][c]c2[c]c3[c][c]c([c]c3[c]c2[c]1)[N];200.062:[C]([C])OC([C]1[C]c2[c]c([c][c]c2[N]1)[c])=O;201.0692:[c]1[c][c]c2[c]c3[c][c]c(c(c3[c]c2[c]1)[C])[N];202.077:[c]1[c][c]c2[c]c3[c][c]c([c]c3[c]c2[c]1)[N][C];203.0737:[c]1[c][c]c2[c]c3[c][c]c([c]c3[c]c2[c]1)[N][C];204.0809:[c]1[c][c]c2[c]c3[c][c]c([c]c3[c]c2[c]1)[N][C];205.0862:[c]1[c][c]c2[c]c3[c][c]c([c]c3[c]c2[c]1)[N][C];212.0715:[C]([C])OC([C]1[C]c2c([c])c([c][c]c2[N]1)[c])=O;216.0807:[c]1[c][c]c2[c]c3[c][c]c4c(c3[c]c2[c]1)[C][C][N]4;217.0888:[c]1[c][c]c2[c]c3[c][c]c4c(c3[c]c2[c]1)[C][C][N]4;218.0946:[c]1[c][c]c2[c]c3[c][c]c4c(c3[c]c2[c]1)[C][C][N]4;219.0802:[c]1[c][c]c2[c]c3[c][c]c(c(c3[c]c2[c]1)[C]=O)[N];219.0987:[c]1[c][c]c2[c]c3[c][c]c4c(c3[c]c2[c]1)[C][C][N]4;220.076:[c]1[c][c]c2[c]c3[c][c]c(c(c3[c]c2[c]1)[C]=O)[N];227.0759:[C]([C])OC([C]C([c][c][c]c1[c][c][c][c][c]1)=O)=O;228.081:[C]([C])OC([C]C([c][c][c]c1[c][c][c][c][c]1)=O)=O;229.0843:[C]([C])OC([C]1C(c2c([c])c([c][c]c2[N]1)[c])=O)=O;244.077:[c]1[c][c]c2[c]c3[c][c]c4c(c3[c]c2[c]1)[C][C]([C]=O)[N]4;245.0845:[c]1[c][c]c2[c]c3[c][c]c4c(c3[c]c2[c]1)[C][C]([C]=O)[N]4;246.0914:[c]1[c][c]c2[c]c3[c][c]c4c(c3[c]c2[c]1)[C][C]([C]=O)[N]4;247.0953:[c]1[c][c]c2[c]c3[c][c]c4c(c3[c]c2[c]1)[C][C]([C]=O)[N]4;274.0867:[c]1[c][c]c2[c]c3[c][c]c4c(c3[c]c2[c]1)[C][C](C(=O)O[C])[N]4;275.0898:[c]1[c][c]c2[c]c3[c][c]c4c(c3[c]c2[c]1)[C][C](C(=O)O[C])[N]4 305.10519334 CNP0422609 C19H15NO3 89.0388:[C3H4NO2+2H]+H+;104.0492:[C7H4N+H]+H+;115.0551:[C5H7NO2+H]+H+;116.049:[C5H6O3+H]+H+;128.0505:[C10H6+H]+H+;140.0495:[C10H5N]+H+;142.0654:[C10H5N+2H]+H+;146.0621:[C9H5NO+2H]+H+;153.0579:[C12H8]+H+;154.065:[C11H6N+H]+H+;158.0577:[C10H6NO+H]+H+;163.0364:[C8H6NO3-H]+;165.0699:[C13H7+H]+H+;169.0529:[C11H5NO+H]+H+;170.0613:[C11H5NO+2H]+H+;178.0651:[C14H8+H]+H+;180.081:[C13H8N+H]+H+;188.0614:[C15H8]+;189.0709:[C15H8]+H+;190.0757:[C14H9N-H]+;191.0854:[C14H9N]+;192.085:[C14H9N]+H+;200.062:[C12H10NO2]+;201.0692:[C15H9N-2H]+;202.077:[C15H10N-2H]+;203.0737:[C15H10N-H]+;204.0809:[C15H10N]+;205.0862:[C15H10N]+H+;212.0715:[C13H11NO2-H]+;216.0807:[C16H10N]+;217.0888:[C16H10N]+H+;218.0946:[C16H10N+H]+H+;219.0802:[C15H9NO]+;219.0987:[C16H10N+2H]+H+;220.076:[C15H9NO]+H+;227.0759:[C14H11O3]+;228.081:[C14H11O3]+H+;229.0843:[C13H11NO3]+;244.077:[C17H10NO]+;245.0845:[C17H10NO]+H+;246.0914:[C17H10NO+H]+H+;247.0953:[C17H10NO+2H]+H+;274.0867:[C18H12NO2]+;275.0898:[C18H12NO2]+H+ UHFFFAOYSA QADWJJDYZKEKTF 545.1669708737393 89.0388_8.4;104.0492_6.5;115.0551_19.0;116.049_10.0;128.0505_20.6;140.0495_8.7;142.0654_7.5;146.0621_8.7;153.0579_12.1;154.065_63.4;158.0577_8.2;163.0364_12.1;165.0699_12.4;169.0529_19.0;170.0613_15.5;178.0651_8.1;180.081_7.0;188.0614_6.7;189.0709_17.4;190.0757_12.5;191.0854_52.3;192.085_7.8;200.062_13.0;201.0692_38.1;202.077_20.6;203.0737_22.2;204.0809_36.5;205.0862_10.6;212.0715_15.5;216.0807_128.4;217.0888_999.0;218.0946_269.6;219.0802_20.6;219.0987_44.4;220.076_12.1;227.0759_22.2;228.081_14.3;229.0843_14.3;244.077_46.0;245.0845_69.8;246.0914_856.3;247.0953_103.1;274.0867_269.6;275.0898_44.4 44 54 507 507_CNP0422609 0.8039130975013384 0.616556802466735 InChI=1S/C14H15N3O5/c1-3-16(4-2)14(20)10(8-15)5-9-6-11(17(21)22)13(19)12(18)7-9/h5-7,18-19H,3-4H2,1-2H3 1729.0;1529.0;1629.0;1629.0;1529.0;1529.0;1572.0;1672.0;1772.0;1672.0;1572.0;1324.0;1224.0;1584.0;1324.0;1224.0;1529.0;1772.0;1572.0;1672.0;1784.0;1684.0;1584.0;1529.0;653.0;653.0;753.0;853.0;1224.0;1784.0;808.0;908.0 2 158.0577:[C]([C])[N]C(C(=[C]c([c])[c])C#N)=O;163.0364:[c]([C]=C(C#N)[C]=O)[c]c([c][O])[O];178.0651:[C]([C])[N]C(C(=[C][c][c][c][O])C#N)=O;188.0614:[C]([C])[N]C(C(=[C]c([c])[c][c][O])C#N)=O;189.0709:[C]([C])[N]C(C(=[C]c([c])[c][c][O])C#N)=O;190.0757:[C]([C])[N]C(C(=[C]c([c])[c][c][O])C#N)=O;191.0854:[C]([C])N([C])C(C(=[C][c][c][c][O])C#N)=O;192.085:[C]([C])N([C])C(C(=[C][c][c][c][O])C#N)=O;201.0692:[C]([C])N([C])C(C(=[C]c([c])[c][c][O])C#N)=O;202.077:[C]([C])N([C])C(C(=[C]c([c])[c][c][O])C#N)=O;203.0737:[C]([C])N([C])C(C(=[C]c([c])[c][c][O])C#N)=O;204.0809:[C]([C])N([C][C])C(C(=[C][c][c][c][O])C#N)=O;205.0862:[C]([C])N([C][C])C(C(=[C][c][c][c][O])C#N)=O;216.0807:[C]([C])N([C][C])C(C(=[C][c][c][c][c][O])C#N)=O;217.0888:[C]([C])N([C][C])C(C(=[C]c([c])[c][c][O])C#N)=O;218.0946:[C]([C])N([C][C])C(C(=[C]c([c])[c][c][O])C#N)=O;219.0802:[C]([C])[N]C(C(=[C]c([c])[c]c([c][O])[O])C#N)=O;219.0987:[C]([C])N([C][C])C([C]=[C]c([c])[c]c([c][O])[O])=O;220.076:[C]([C])N([C])C(C(=[C][c][c]c([c][O])[O])C#N)=O;220.1024:[C]([C])N([C][C])C([C]=[C]c([c])[c]c([c][O])[O])=O;227.0759:[C]([C])N([C][C])C(C(=[C]c([c])[c][c][c][O])C#N)=O;228.081:[C]([C])N([C][C])C(C(=[C]c([c])[c][c][c][O])C#N)=O;229.0843:[C]([C])N([C][C])C(C(=[C]c([c])[c][c][c][O])C#N)=O;230.0961:[C]([C])N([C][C])C(C(=[C]c([c][c][c][O])[c])C#N)=O;244.077:[C]([C])N([C])C(C(=[C]c1[c][c]c(c([c]1)[O])[O])C#N)=O;245.0845:[C]([C])N([C])C(C(=[C]c1[c][c]c(c([c]1)[O])[O])C#N)=O;246.0914:[C]([C])N([C])C(C(=[C]c1[c][c]c(c([c]1)[O])[O])C#N)=O;247.0953:[C]([C])N([C])C(C(=[C]c1[c][c]c(c([c]1)[O])[O])C#N)=O;248.0996:[C]([C])N([C][C])C(C(=[C]c([c][c]N(=O)=O)[c])C#N)=O;256.0763:[C]([C])N([C][C])C(C(=[C]c([c]c([c])N(=O)=O)[c])C#N)=O;274.0867:[C]([C])N([C])C(C(=[C]c1[c]c(c([c][c]1)[O])N(=O)=O)C#N)=O;275.0898:[C]([C])N([C])C(C(=[C]c1[c]c(c([c][c]1)[O])N(=O)=O)C#N)=O 305.10117058000003 CNP0021786 C14H15N3O5 158.0577:[C9H8N2O-2H]+;163.0364:[C8H4NO3]+H+;178.0651:[C9H8N2O2+H]+H+;188.0614:[C10H9N2O2-H]+;189.0709:[C10H9N2O2]+;190.0757:[C10H9N2O2]+H+;191.0854:[C10H10N2O2]+H+;192.085:[C10H10N2O2+H]+H+;201.0692:[C11H11N2O2-2H]+;202.077:[C11H11N2O2-H]+;203.0737:[C11H11N2O2]+;204.0809:[C11H13N2O2-H]+;205.0862:[C11H13N2O2]+;216.0807:[C12H12N2O2]+;217.0888:[C12H14N2O2-H]+;218.0946:[C12H14N2O2]+;219.0802:[C11H10N2O3]+H+;219.0987:[C12H15NO3-2H]+;220.076:[C11H11N2O3]+H+;220.1024:[C12H15NO3-H]+;227.0759:[C13H13N2O2-2H]+;228.081:[C13H13N2O2-H]+;229.0843:[C13H13N2O2]+;230.0961:[C13H14N2O2]+;244.077:[C13H12N2O3]+;245.0845:[C13H12N2O3]+H+;246.0914:[C13H12N2O3+H]+H+;247.0953:[C13H12N2O3+2H]+H+;248.0996:[C12H13N3O3]+H+;256.0763:[C13H12N3O3-2H]+;274.0867:[C13H10N3O4+H]+H+;275.0898:[C13H10N3O4+2H]+H+ UHFFFAOYSA JRURYQJSLYLRLN 541.1995076174977 158.0577_8.2;163.0364_12.1;178.0651_8.1;188.0614_6.7;189.0709_17.4;190.0757_12.5;191.0854_52.3;192.085_7.8;201.0692_38.1;202.077_20.6;203.0737_22.2;204.0809_36.5;205.0862_10.6;216.0807_128.4;217.0888_999.0;218.0946_269.6;219.0802_20.6;219.0987_44.4;220.076_12.1;220.1024_9.2;227.0759_22.2;228.081_14.3;229.0843_14.3;230.0961_15.7;244.077_46.0;245.0845_69.8;246.0914_856.3;247.0953_103.1;248.0996_15.5;256.0763_7.6;274.0867_269.6;275.0898_44.4 32 54 507 507_CNP0021786 0.7962692700639926 0.6097954631238311 InChI=1S/C19H15NO3/c1-11(21)20-7-6-13-9-16-19(23-10-22-16)18-14-5-3-2-4-12(14)8-15(20)17(13)18/h2-5,8-9H,6-7,10H2,1H3 1224.0;2241.0;2141.0;2141.0;1834.0;1989.0;1944.0;1629.0;1529.0;1373.0;1373.0;1473.0;1573.0;1529.0;1530.0;1430.0;1330.0;1330.0;1430.0;2067.0;1629.0;1025.0;1025.0;1125.0;1330.0;1225.0;1430.0;1967.0;1224.0;1068.0;1068.0;1025.0;1025.0;1125.0;820.0;720.0 2 89.0388:[c]1[c][c]c([c])[c][c]1;115.0551:[c]1[c][c]c([c][c][c])[c][c]1;146.0621:[c]([c][c][c][c][c][N]C([C])=O)[c];158.0577:[c]([c])c([c][c][N]C([C])=O)[c][c][c];165.0699:[c]1[c][c]c2[c][c]c([c][C][C])[c]c2[c]1;169.0529:[c]1[c][c]c2[c][c][c]c(c2[c]1)[c]O[C];170.0613:[C]1[C]c2[c][c][c][c]c2[c]N1C([C])=O;178.0651:[c]1[c][c]c2[c]c3c([c][C][C][N]3)[c]c2[c]1;180.081:[c]1[c][c]c2[c]c3c([c][C][C][N]3)[c]c2[c]1;188.0614:[c]1[c][c]c2[c][c]c3c([C])[c][c][c]c3c2[c]1;189.0709:[c]1[c][c]c2[c][c]c3c([C])[c][c][c]c3c2[c]1;190.0757:[c]1[c][c]c2[c][c]c3c([C])[c][c][c]c3c2[c]1;191.0854:[c]1[c][c]c2[c][c]c3c([C])[c][c][c]c3c2[c]1;192.085:[c]1[c][c]c2[c]c3c(c([C][C][N]3)[c])[c]c2[c]1;200.062:[c]1[c][c]c2[c][c]c3c([C][C])[c][c][c]c3c2[c]1;201.0692:[c]1[c][c]c2[c][c]c3c([C][C])[c][c][c]c3c2[c]1;202.077:[c]1[c][c]c2[c][c]c3c([C][C])[c][c][c]c3c2[c]1;203.0737:[c]1[c][c]c2[c][c]c3c([C][C])[c][c][c]c3c2[c]1;204.0809:[c]1[c][c]c2[c][c]c3c([C][C])[c][c][c]c3c2[c]1;205.0862:[c]1[c][c]c2[c]c3c([c][C][C]N3[C][C])[c]c2[c]1;212.0715:[C]1[C]c2[c]c3c(c4[c][c][c]c(c24)[N]1)O[C]O3;216.0807:[c]1[c][c]c2[c]c3c4c([C][C][N]3)[c][c][c]c4c2[c]1;217.0888:[c]1[c][c]c2[c]c3c4c([C][C][N]3)[c][c][c]c4c2[c]1;218.0946:[c]1[c][c]c2[c]c3c4c([C][C][N]3)[c][c][c]c4c2[c]1;219.0802:[c]1[c][c]c2[c][c]c3c([C][C])[c]c([c]c3c2[c]1)[O];219.0987:[c]1[c][c]c2[c]c3c4c([C][C][N]3)[c][c][c]c4c2[c]1;220.076:[c]1[c][c]c2[c][c]c3c([C][C])[c]c([c]c3c2[c]1)[O];220.1024:[c]1[c][c]c2[c]c3c(c([C][C]N3[C][C])[c])[c]c2[c]1;229.0843:[C]1[C]c2[c]c3c([c]c2c([c])N1C([C])=O)O[C]O3;244.077:[c]1[c][c]c2[c]c3c4c([C][C]N3[C]=O)[c][c][c]c4c2[c]1;245.0845:[c]1[c][c]c2[c]c3c4c([C][C]N3[C]=O)[c][c][c]c4c2[c]1;246.0914:[c]1[c][c]c2[c]c3c4c([C][C][N]3)[c][c]c(c4c2[c]1)O[C];247.0953:[c]1[c][c]c2[c]c3c4c([C][C][N]3)[c][c]c(c4c2[c]1)O[C];248.0996:[c]1[c][c]c2[c]c3c4c([C][C][N]3)[c][c]c(c4c2[c]1)O[C];274.0867:[c]1[c][c]c2[c]c3c4c([C][C]N3C([C])=O)[c]c([c]c4c2[c]1)[O];275.0898:[c]1[c][c]c2[c]c3c4c([C][C]N3C([C])=O)[c]c([c]c4c2[c]1)[O] 305.10519334 CNP0291345 C19H15NO3 89.0388:[C7H5]+;115.0551:[C9H5+H]+H+;146.0621:[C9H8NO]+;158.0577:[C10H8NO]+;165.0699:[C13H9]+;169.0529:[C12H7O+H]+H+;170.0613:[C11H8NO]+;178.0651:[C13H9N-H]+;180.081:[C13H9N]+H+;188.0614:[C15H8]+;189.0709:[C15H8]+H+;190.0757:[C15H8+H]+H+;191.0854:[C15H8+2H]+H+;192.085:[C14H10N]+;200.062:[C16H10-2H]+;201.0692:[C16H10-H]+;202.077:[C16H10]+;203.0737:[C16H10]+H+;204.0809:[C16H10+H]+H+;205.0862:[C15H12N-H]+;212.0715:[C13H8NO2+H]+H+;216.0807:[C16H10N]+;217.0888:[C16H10N]+H+;218.0946:[C16H10N+H]+H+;219.0802:[C16H10O]+H+;219.0987:[C16H10N+2H]+H+;220.076:[C16H10O+H]+H+;220.1024:[C16H13N]+H+;229.0843:[C13H11NO3]+;244.077:[C17H10NO]+;245.0845:[C17H10NO]+H+;246.0914:[C17H12NO]+;247.0953:[C17H12NO]+H+;248.0996:[C17H12NO+H]+H+;274.0867:[C18H13NO2-H]+;275.0898:[C18H13NO2]+ UHFFFAOYSA FNUSCCFSHRMQQM 535.2645580579851 89.0388_8.4;115.0551_19.0;146.0621_8.7;158.0577_8.2;165.0699_12.4;169.0529_19.0;170.0613_15.5;178.0651_8.1;180.081_7.0;188.0614_6.7;189.0709_17.4;190.0757_12.5;191.0854_52.3;192.085_7.8;200.062_13.0;201.0692_38.1;202.077_20.6;203.0737_22.2;204.0809_36.5;205.0862_10.6;212.0715_15.5;216.0807_128.4;217.0888_999.0;218.0946_269.6;219.0802_20.6;219.0987_44.4;220.076_12.1;220.1024_9.2;229.0843_14.3;244.077_46.0;245.0845_69.8;246.0914_856.3;247.0953_103.1;248.0996_15.5;274.0867_269.6;275.0898_44.4 36 54 507 507_CNP0291345 0.8207331540915894 0.5625334169447254 InChI=1S/C19H15NO3/c1-2-4-13-12(3-1)14-8-21-9-20-6-5-11-7-15-19(23-10-22-15)17(13)16(11)18(14)20/h1-4,7H,5-6,8-10H2 2184.0;2296.0;1889.0;1834.0;2141.0;1834.0;1934.0;2196.0;2196.0;2089.0;1989.0;1889.0;1889.0;1989.0;2089.0;2089.0;1989.0;1877.0;1989.0;1373.0;1473.0;1573.0;2044.0;1944.0;1944.0;1944.0;1585.0;1485.0;1224.0;1385.0;1473.0;1373.0;1373.0;1473.0;1573.0;765.0;665.0 2 89.0388:[c]([c])c([c][c][c])[c];104.0492:[C]1[C]c([c])[c][c]N1[C];115.0551:[c]1[c][c]c([c][c]1)c([C])[c];146.0621:[c]1[c][c]c([c][c]1)[c][C]O[C][N];158.0577:[c]([c])c([c][c][c])c1[C]O[C][N][c]1;169.0529:[c]1[c][c]c2c([c]1)[c][c][c]c2[C]O[C];170.0613:[c]1[c][c]c2c([c]1)[c][c][c]c2[C]O[C];188.0614:[C]1[C]c2[c]c3c([c]c2[c]N1[C])O[C]O3;189.0709:[C]1[C]c([c][c]O[C])[c]c2[c][C]O[C]N12;190.0757:[c]1[c][c]c2c([c]1)[c]c3[c][C][C][N]c3c2[C];191.0854:[c]1[c][c]c2c([c]1)[c]c3[c][C][C][N]c3c2[C];192.085:[c]1[c][c]c2c([c]1)[c]c3[c][C][C][N]c3c2[C];200.062:[C]1[C]c2[c]c3c([c]c2c([c][C])[N]1)O[C]O3;201.0692:[C]1[C]c2[c]c3c([c]c2c([c][C])[N]1)O[C]O3;202.077:[C]1[C]c2[c]c3c([c]c2c([c][C])[N]1)O[C]O3;203.0737:[c]1[c][c]c2c([c]1)[c]c3c([C][C][N]c3c2[C])[c];204.0809:[c]1[c][c]c2c([c]1)[c]c3c([C][C][N]c3c2[C])[c];205.0862:[C]([C]c1[c]c2c([c][c]1)O[C]O2)[N][C]O[C];212.0715:[c]1[c][c]c2c([c]1)c([c]c3c2[C]O[C][N]3)[c][O];216.0807:[c]1[c][c]c2c([c]1)c3c4c([C][C][N]c4[c]2)[c][c][c]3;217.0888:[c]1[c][c]c2c([c]1)c3c4c([C][C][N]c4[c]2)[c][c][c]3;218.0946:[c]1[c][c]c2c([c]1)c3c4c([C][C][N]c4[c]2)[c][c][c]3;219.0802:[C]1[C]c2[c][c][c]c3[c]c([c])c4[C]O[C]N1c4c23;219.0987:[c]1[c][c]c2c([c]1)[c]c3c([C][C]N([C])c3c2[C])[c];220.076:[C]1[C]c2[c][c][c]c3[c]c([c])c4[C]O[C]N1c4c23;220.1024:[c]1[c][c]c2c([c]1)[c]c3c([C][C]N([C])c3c2[C])[c];227.0759:[c]1[c][c]c2c([c]1)c3c4c([C][C][N]c4c2[C])[c][c][c]3;228.081:[c]1[c][c]c2c([c]1)c3c4c([C][C][N]c4c2[C])[c][c][c]3;229.0843:[C]1[C]c2[c]c3c([c]c2c4[c][C]O[C]N14)O[C]O3;230.0961:[c]1[c][c]c2c([c]1)c3c4c([C][C][N]c4c2[C])[c][c][c]3;244.077:[c]1[c][c]c2c([c]1)c3c(c([C])[c][c][c]3)c4c2[C]O[C][N]4;245.0845:[c]1[c][c]c2c([c]1)c3c(c([C])[c][c][c]3)c4c2[C]O[C][N]4;246.0914:[c]1[c][c]c2c([c]1)c3c(c([C])[c][c][c]3)c4c2[C]O[C][N]4;247.0953:[c]1[c][c]c2c([c]1)c3c(c([C])[c][c][c]3)c4c2[C]O[C][N]4;248.0996:[c]1[c][c]c2c([c]1)c3c(c([C])[c][c][c]3)c4c2[C]O[C][N]4;274.0867:[c]1[c][c]c2c([c]1)c3c4c([C][C][N]c4c2[C])[c]c5c3O[C]O5;275.0898:[c]1[c][c]c2c([c]1)c3c4c([C][C][N]c4c2[C])[c]c5c3O[C]O5 305.10519334 CNP0290825 C19H15NO3 89.0388:[C7H4]+H+;104.0492:[C7H7N-H]+;115.0551:[C9H6]+H+;146.0621:[C9H8NO]+;158.0577:[C10H8NO]+;169.0529:[C12H8O]+H+;170.0613:[C12H8O+H]+H+;188.0614:[C11H9NO2]+H+;189.0709:[C11H11NO2]+;190.0757:[C14H10N-2H]+;191.0854:[C14H10N-H]+;192.085:[C14H10N]+;200.062:[C12H9NO2]+H+;201.0692:[C12H9NO2+H]+H+;202.077:[C12H9NO2+2H]+H+;203.0737:[C15H11N-2H]+;204.0809:[C15H11N-H]+;205.0862:[C11H11NO3]+;212.0715:[C13H8NO2+H]+H+;216.0807:[C16H9N]+H+;217.0888:[C16H9N+H]+H+;218.0946:[C16H9N+2H]+H+;219.0802:[C15H10NO-H]+;219.0987:[C16H13N]+;220.076:[C15H10NO]+;220.1024:[C16H13N]+H+;227.0759:[C17H11N-2H]+;228.081:[C17H11N-H]+;229.0843:[C13H11NO3]+;230.0961:[C17H11N]+H+;244.077:[C17H11NO-H]+;245.0845:[C17H11NO]+;246.0914:[C17H11NO]+H+;247.0953:[C17H11NO+H]+H+;248.0996:[C17H11NO+2H]+H+;274.0867:[C18H13NO2-H]+;275.0898:[C18H13NO2]+ UHFFFAOYSA JZAGSFNUXMIAPB 493.7790111971061 89.0388_8.4;104.0492_6.5;115.0551_19.0;146.0621_8.7;158.0577_8.2;169.0529_19.0;170.0613_15.5;188.0614_6.7;189.0709_17.4;190.0757_12.5;191.0854_52.3;192.085_7.8;200.062_13.0;201.0692_38.1;202.077_20.6;203.0737_22.2;204.0809_36.5;205.0862_10.6;212.0715_15.5;216.0807_128.4;217.0888_999.0;218.0946_269.6;219.0802_20.6;219.0987_44.4;220.076_12.1;220.1024_9.2;227.0759_22.2;228.081_14.3;229.0843_14.3;230.0961_15.7;244.077_46.0;245.0845_69.8;246.0914_856.3;247.0953_103.1;248.0996_15.5;274.0867_269.6;275.0898_44.4 37 54 507 507_CNP0290825 0.7908426263357756 0.5155019403778615 InChI=1S/C16H19NO3S/c1-3-4-5-11-6-13(16(20)8-14(11)18)15(19)7-12-9-21-10(2)17-12/h6,8-9,18,20H,3-5,7H2,1-2H3 1684.0;1772.0;1672.0;808.0;896.0;796.0;2570.0;696.0;796.0;448.0;2610.0;1534.0;1534.0;1573.0;1746.0;1634.0;1534.0;1325.0;1572.0;1225.0;1572.0;1225.0;1594.0;1684.0;1584.0;1584.0;1684.0;1646.0;1784.0;808.0;908.0 2 105.0696:[C]([C])[C][C]c([c])[c][c];128.0505:[c]([c]c([c]C([C])=O)[O])[O];140.0495:c([c])(C([C])=O)c([c][c][O])[O];146.0621:[C]([C])[C][C]c1[c][c]c([c][c]1)[O];153.0579:c1([C])[c]c([C]=O)c([c]c1[O])[O];163.0364:[C]([C])c1[c]c([C]=O)c([c]c1[O])[O];165.0699:[c]([C])nc([C]C(c([c])[c][O])=O)[c];178.0651:[C]([C])[C]c1[c]c([C]=O)c([c]c1[O])[O];180.081:[C]([C])[C]c1[c]c([C]=O)c([c]c1[O])[O];192.085:[C]([C])[C][C]c1[c]c([C]=O)c([c]c1[O])[O];202.077:[C]([C])[C][C]c([c][c]C([C]c([c])[n])=O)[c][O];203.0737:[C]([C])c1[c]c(C([C][c][c])=O)c([c]c1[O])[O];204.0809:[C]([C])c1[c]c(C([C][c][c])=O)c([c]c1[O])[O];205.0862:[C]([C])[C]c1[c]c(C([C][c])=O)c([c]c1[O])[O];212.0715:[C]([C])[C][C]c1[c]c(C([C][c][c])=O)c([c][c]1)[O];216.0807:[C]([C])[C]c1[c]c(C([C][c][c])=O)c([c]c1[O])[O];217.0888:[C]([C])[C]c1[c]c(C([C][c][c])=O)c([c]c1[O])[O];218.0946:[C]([C])[C][C]c1[c]c(C([C][c])=O)c([c]c1[O])[O];219.0802:[C]([C])[C][c][c][c]C([C]c1[c]sc([C])n1)=O;219.0987:[C]([C])[C][C]c1[c]c(C([C][c])=O)c([c]c1[O])[O];220.076:[C]([C])[C][c][c][c]C([C]c1[c]sc([C])n1)=O;220.1024:[C]([C])[C][C]c1[c]c(C([C][c])=O)c([c]c1[O])[O];229.0843:[c]([C])nc([C]C(c1[c]c([C])c([c]c1[O])[O])=O)[c];244.077:[C]([C])[C][C]c([c][c]C([C]c1[c]sc([C])n1)=O)[c];245.0845:[C]([C])[C][C]c([c][c]C([C]c1[c]sc([C])n1)=O)[c];246.0914:[C]([C])[C][C]c([c][c]C([C]c1[c]sc([C])n1)=O)[c];247.0953:[C]([C])[C][C]c([c][c]C([C]c1[c]sc([C])n1)=O)[c];248.0996:[C]([C])[C][C]c1[c]c(C([C][c][c]s)=O)c([c][c]1)[O];256.0763:[C]([C])[C][C][c][c]c(C([C]c1[c]sc([C])n1)=O)[c][c];274.0867:[C]([C])[C]c1[c]c(C([C]c2[c]sc([C])n2)=O)c([c][c]1)[O];275.0898:[C]([C])[C]c1[c]c(C([C]c2[c]sc([C])n2)=O)c([c][c]1)[O] 305.108564468 CNP0372731 C16H19NO3S 105.0696:[C8H10-H]+;128.0505:[C6H5O3+2H]+H+;140.0495:[C7H6O3+H]+H+;146.0621:[C10H11O-H]+;153.0579:[C8H6O3+2H]+H+;163.0364:[C9H8O3-H]+;165.0699:[C9H8NO2+2H]+H+;178.0651:[C10H10O3]+;180.081:[C10H10O3+H]+H+;192.085:[C11H13O3-H]+;202.077:[C12H14NO2-2H]+;203.0737:[C12H11O3]+;204.0809:[C12H11O3]+H+;205.0862:[C12H12O3]+H+;212.0715:[C14H14O2-2H]+;216.0807:[C13H13O3-H]+;217.0888:[C13H13O3]+;218.0946:[C13H15O3-H]+;219.0802:[C12H13NOS]+;219.0987:[C13H15O3]+;220.076:[C12H13NOS]+H+;220.1024:[C13H15O3]+H+;229.0843:[C13H12NO3-H]+;244.077:[C14H15NOS-H]+;245.0845:[C14H15NOS]+;246.0914:[C14H15NOS]+H+;247.0953:[C14H15NOS+H]+H+;248.0996:[C14H14O2S+H]+H+;256.0763:[C15H16NOS-2H]+;274.0867:[C15H14NO2S+H]+H+;275.0898:[C15H14NO2S+2H]+H+ UHFFFAOYSA ZUBFDQVPEIEKJL 452.49585308632703 105.0696_8.1;128.0505_20.6;140.0495_8.7;146.0621_8.7;153.0579_12.1;163.0364_12.1;165.0699_12.4;178.0651_8.1;180.081_7.0;192.085_7.8;202.077_20.6;203.0737_22.2;204.0809_36.5;205.0862_10.6;212.0715_15.5;216.0807_128.4;217.0888_999.0;218.0946_269.6;219.0802_20.6;219.0987_44.4;220.076_12.1;220.1024_9.2;229.0843_14.3;244.077_46.0;245.0845_69.8;246.0914_856.3;247.0953_103.1;248.0996_15.5;256.0763_7.6;274.0867_269.6;275.0898_44.4 31 54 507 507_CNP0372731 0.7497111299679414 0.494345583520419 InChI=1S/C19H15NO3/c1-20-11-12(14-5-3-4-6-16(14)20)9-18-19(21)15-8-7-13(22-2)10-17(15)23-18/h3-11H,1-2H3 1573.0;1325.0;1838.0;653.0;917.0;448.0;348.0;1013.0;712.0;612.0;612.0;1932.0;808.0;1113.0;612.0;1013.0;808.0;2032.0;2132.0;708.0;808.0;2045.0;2044.0;2649.0;1944.0;2548.0;2648.0;1225.0;1156.0;1056.0;1056.0;1156.0;1256.0;1203.0;360.0;460.0 2 89.0388:[c]1[c][c]c([c])[c][c]1;104.0492:[c]1[c][c][c]c([c]1)n[C];115.0551:[c]1[c][c]c(c([C])[c])[c][c]1;116.049:[c]1[c][c]c2[c][c]nc2[c]1;128.0505:[c]1[c][c]c2c([C])[c]nc2[c]1;129.0573:[c]1[c][c]c2[c][c]n([C])c2[c]1;130.0644:[c]1[c][c]c2[c][c]n([C])c2[c]1;140.0495:[c]1[c][c]c2c([C]=[C])[c]nc2[c]1;142.0654:[c]1[c][c]c2c([C])[c]n([C])c2[c]1;143.0741:[c]1[c][c]c2c([C])[c]n([C])c2[c]1;144.0777:[c]1[c][c]c2c([C])[c]n([C])c2[c]1;146.0621:[c]([c])c1[c]c([C]=[C][O])[c]n1[C];154.065:[c]1[c][c]c2c([C]=[C])[c]n([C])c2[c]1;158.0577:[c]1[c][c]c2c([C]=[C][O])[c]nc2[c]1;163.0364:[c]1[c]c([c]c2c1C([C]O2)=O)O[C];169.0529:[c]1[c][c]c2c([C]=[C][C]=O)[c]nc2[c]1;170.0613:[c]1[c][c]c2c([C]=[C][O])[c]n([C])c2[c]1;188.0614:[c]([c])c1c([c])c([C]=C([C]=O)[O])[c]n1[C];189.0709:[c]([c])c1c([c])c([C]=C([C]=O)[O])[c]n1[C];200.062:[c]1[c][c]c2c([C]=C([C]=O)[O])[c]n([C])c2[c]1;201.0692:[c]1[c][c]c2c([C]=C([C]=O)[O])[c]n([C])c2[c]1;212.0715:[c]1[c]c([c][c]c1C([C]=[C][c][c]n[C])=O)O[C];219.0802:[c]1[c][c]c2c([C]=[C]C(c([c])[c])=O)[c]n([C])c2[c]1;219.0987:[c]([C]=C1C(c([c])c([c][c]O[C])O1)=O)[c]n[C];220.076:[c]1[c][c]c2c([C]=[C]C(c([c])[c])=O)[c]n([C])c2[c]1;227.0759:[c]([c])[c][c][C]=C1C(c2[c][c]c([c]c2O1)O[C])=O;228.081:[c]([c])[c][c][C]=C1C(c2[c][c]c([c]c2O1)O[C])=O;229.0843:[c]1[c]c([c]c2c1C(C(=[C][c][c]n[C])O2)=O)O[C];244.077:[c]1[c][c]c2c([C]=[C]Oc3[c][c][c][c][c]3)[c]n([C])c2[c]1;245.0845:[c]1[c][c]c2c([C]=[C]Oc3[c][c][c][c][c]3)[c]n([C])c2[c]1;246.0914:[c]1[c][c]c2c([C]=[C]Oc3[c][c][c][c][c]3)[c]n([C])c2[c]1;247.0953:[c]1[c][c]c2c([C]=[C]Oc3[c][c][c][c][c]3)[c]n([C])c2[c]1;248.0996:[c]1[c][c]c2c([C]=[C]Oc3[c][c][c][c][c]3)[c]n([C])c2[c]1;256.0763:[c]1[c][c]c2c([C]=C3[C]c4[c][c][c][c]c4O3)[c]n([C])c2[c]1;274.0867:[c]1[c][c]c2c([C]=C3C(c4[c][c][c][c]c4O3)=O)[c]n([C])c2[c]1;275.0898:[c]1[c][c]c2c([C]=C3C(c4[c][c][c][c]c4O3)=O)[c]n([C])c2[c]1 305.10519334 CNP0393837 C19H15NO3 89.0388:[C7H4]+H+;104.0492:[C7H7N-H]+;115.0551:[C9H6]+H+;116.049:[C8H5N]+H+;128.0505:[C9H6N]+;129.0573:[C9H8N-H]+;130.0644:[C9H8N]+;140.0495:[C10H6N]+;142.0654:[C10H9N-H]+;143.0741:[C10H9N]+;144.0777:[C10H9N]+H+;146.0621:[C9H7NO]+H+;154.065:[C11H9N-H]+;158.0577:[C10H6NO+H]+H+;163.0364:[C9H6O3]+H+;169.0529:[C11H6NO]+H+;170.0613:[C11H9NO-H]+;188.0614:[C11H8NO2+H]+H+;189.0709:[C11H8NO2+2H]+H+;200.062:[C12H9NO2]+H+;201.0692:[C12H9NO2+H]+H+;212.0715:[C13H11NO2-H]+;219.0802:[C15H10NO-H]+;219.0987:[C12H10NO3+2H]+H+;220.076:[C15H10NO]+;227.0759:[C14H9O3+H]+H+;228.081:[C14H9O3+2H]+H+;229.0843:[C13H11NO3]+;244.077:[C17H11NO-H]+;245.0845:[C17H11NO]+;246.0914:[C17H11NO]+H+;247.0953:[C17H11NO+H]+H+;248.0996:[C17H11NO+2H]+H+;256.0763:[C18H11NO-H]+;274.0867:[C18H11NO2]+H+;275.0898:[C18H11NO2+H]+H+ UHFFFAOYSA CINQREOLZXOVRU 433.92528526772657 89.0388_8.4;104.0492_6.5;115.0551_19.0;116.049_10.0;128.0505_20.6;129.0573_28.5;130.0644_19.0;140.0495_8.7;142.0654_7.5;143.0741_47.6;144.0777_12.7;146.0621_8.7;154.065_63.4;158.0577_8.2;163.0364_12.1;169.0529_19.0;170.0613_15.5;188.0614_6.7;189.0709_17.4;200.062_13.0;201.0692_38.1;212.0715_15.5;219.0802_20.6;219.0987_44.4;220.076_12.1;227.0759_22.2;228.081_14.3;229.0843_14.3;244.077_46.0;245.0845_69.8;246.0914_856.3;247.0953_103.1;248.0996_15.5;256.0763_7.6;274.0867_269.6;275.0898_44.4 36 54 507 507_CNP0393837 0.7802510893326795 0.4840630310968221 InChI=1S/C19H15NO3/c21-11-5-10-20-17-13-7-2-3-8-14(13)18(22)16(17)12-6-1-4-9-15(12)19(20)23/h1-4,6-9,21H,5,10-11H2 1396.0;1596.0;1001.0;1101.0;1877.0;1101.0;1001.0;1449.0;1396.0;1396.0;1496.0;1596.0;753.0;653.0;653.0;2020.0;1056.0;958.0;1977.0;1058.0;696.0;1091.0;1091.0;1001.0;1001.0;1101.0;1291.0;348.0;448.0 2 89.0388:[c]1[c][c][c]c([c]1)[c];115.0551:[c]1[c][c]c-2c([c]1)[C][c][c]2;146.0621:[c]1[c][c][c]c([c]1)c(n[C][C])=O;158.0577:[c]1[c][c]c-2c([c]1)C([c]c2n[C])=O;165.0699:[c]([c])c([c][c])c(n[C][C][C][O])=O;169.0529:[c]1[c][c]c-2c([c]1)C([c]c2n[C][C])=O;170.0613:[c]1[c][c]c-2c([c]1)C([c]c2n[C][C])=O;178.0651:[c]1[c][c]c([c][c]1)-[c][c]c2[c][c][c][c][c]2;188.0614:[c]1[c][c]c-2c([c]1)[C]c(c3[c][c][c][c][c]3)[c]2;189.0709:[c]1[c][c]c-2c([c]1)[C]c(c3[c][c][c][c][c]3)[c]2;190.0757:[c]1[c][c]c-2c([c]1)[C]c(c3[c][c][c][c][c]3)[c]2;191.0854:[c]1[c][c]c-2c([c]1)[C]c(c3[c][c][c][c][c]3)[c]2;200.062:[c]1[c][c]c-2c([c]1)C([c]c2n[C][C][C][O])=O;201.0692:[c]1[c][c]c-2c([c]1)C([c]c2n[C][C][C][O])=O;202.077:[c]1[c][c]c-2c([c]1)C([c]c2n[C][C][C][O])=O;205.0862:[c]([c])c1[c]-c([c]C1=O)n([C][C][C][O])c=O;212.0715:[c]1[c][c]c-2c([c]1)C([c]c2n([C][C][C])c=O)=O;219.0802:[c]1[c][c]c-2c([c]1)C(c(c3[c][c][c][c][c]3)c2[n])=O;219.0987:[c]1[c][c]c(c([c]1)c(n[C][C][C][O])=O)[c][C]=O;220.076:[c]1[c][c]c-2c([c]1)C(c(c3[c][c][c][c][c]3)c2[n])=O;229.0843:[c]1[c][c]c-2c([c]1)C([c]c2n([C][C][C][O])c=O)=O;244.077:[c]1[c][c]c-2c([c]1)[C]c3c4[c][c][c][c]c4c(n([C])c23)=O;245.0845:[c]1[c][c]c-2c([c]1)[C]c3c4[c][c][c][c]c4c(n([C])c23)=O;246.0914:[c]1[c][c]c-2c([c]1)C(c(c3[c][c][c][c][c]3)c2n[C][C])=O;247.0953:[c]1[c][c]c-2c([c]1)C(c(c3[c][c][c][c][c]3)c2n[C][C])=O;248.0996:[c]1[c][c]c-2c([c]1)C(c(c3[c][c][c][c][c]3)c2n[C][C])=O;256.0763:[c]1[c][c]c-2c([c]1)[C]c3c4[c][c][c][c]c4c(n([C][C])c23)=O;274.0867:[c]1[c][c]c-2c([c]1)C(c3c4[c][c][c][c]c4c(n([C][C])c23)=O)=O;275.0898:[c]1[c][c]c-2c([c]1)C(c3c4[c][c][c][c]c4c(n([C][C])c23)=O)=O 305.10519334 CNP0227627 C19H15NO3 89.0388:[C7H4]+H+;115.0551:[C9H4+2H]+H+;146.0621:[C9H8NO]+;158.0577:[C10H6NO+H]+H+;165.0699:[C9H10NO2]+H+;169.0529:[C11H8NO-H]+;170.0613:[C11H8NO]+;178.0651:[C14H8+H]+H+;188.0614:[C15H8]+;189.0709:[C15H8]+H+;190.0757:[C15H8+H]+H+;191.0854:[C15H8+2H]+H+;200.062:[C12H11NO2-H]+;201.0692:[C12H11NO2]+;202.077:[C12H11NO2]+H+;205.0862:[C11H9NO3+H]+H+;212.0715:[C13H9NO2]+H+;219.0802:[C15H8NO]+H+;219.0987:[C12H11NO3+H]+H+;220.076:[C15H8NO+H]+H+;229.0843:[C13H11NO3]+;244.077:[C17H10NO]+;245.0845:[C17H10NO]+H+;246.0914:[C17H12NO]+;247.0953:[C17H12NO]+H+;248.0996:[C17H12NO+H]+H+;256.0763:[C18H12NO-2H]+;274.0867:[C18H11NO2]+H+;275.0898:[C18H11NO2+H]+H+ UHFFFAOYSA AEVCRSQXDKOUMY 424.899495127325 89.0388_8.4;115.0551_19.0;146.0621_8.7;158.0577_8.2;165.0699_12.4;169.0529_19.0;170.0613_15.5;178.0651_8.1;188.0614_6.7;189.0709_17.4;190.0757_12.5;191.0854_52.3;200.062_13.0;201.0692_38.1;202.077_20.6;205.0862_10.6;212.0715_15.5;219.0802_20.6;219.0987_44.4;220.076_12.1;229.0843_14.3;244.077_46.0;245.0845_69.8;246.0914_856.3;247.0953_103.1;248.0996_15.5;256.0763_7.6;274.0867_269.6;275.0898_44.4 29 54 507 507_CNP0227627 0.8233952710167078 0.4578345422204308 InChI=1S/C19H15NO3/c1-13(11-14-7-3-2-4-8-14)19(22)20-16-12-18(21)23-17-10-6-5-9-15(16)17/h2-12H,1H3,(H,20,22) 712.0;1685.0;896.0;1321.0;973.0;865.0;665.0;665.0;765.0;613.0;1420.0;1320.0;1308.0;1572.0;1144.0;1044.0;1320.0;1420.0;1520.0;1056.0;1056.0;1156.0;1772.0;808.0;2132.0;2132.0;2132.0;1532.0;348.0;1332.0;1256.0;1156.0;1056.0;1056.0;972.0;808.0;908.0 2 89.0388:[c]1[c][c][c]c([c]1)[C];104.0492:[c]1[c][c]c([c][N])[c][c]1;105.0696:[c]1[c][c][c]c([c]1)[C]=[C];116.049:[c]1[c][c]c(c([c])[N])[c][c]1;128.0505:[c]1[c][c][c]c([c]1)[C]=C([C])[C];140.0495:[c]1[c][c][c]c([c]1)[C]=C([C])[C]=[N];142.0654:[c]1[c][c][c]c([c]1)[C]=C([C])[C]=[N];143.0741:[c]1[c][c][c]c([c]1)[C]=C([C])[C]=[N];144.0777:[c]1[c][c][c]c([c]1)[C]=C([C])[C]=[N];146.0621:[c]1[c][c][c]c([c]1)[C]=C([C])[C][O];153.0579:[c]1[c][c][c]c([c]1)[C]=C([C])[C]=N[c];154.065:[c]1[c][c][c]c([c]1)[C]=C([C])[C]=N[c];158.0577:[c]1[c][c][c]c([c]1)[C]=[C]C(=N[c])[O];163.0364:[c]([c])c1[c]c([c]c(=O)o1)N=[C][O];169.0529:[c]1[c][c][c]c([c]1)[C]=[C]C(=N[c][c])[O];170.0613:[c]1[c][c][c]c([c]1)[C]=[C]C(=N[c][c])[O];188.0614:[c]1[c][c]c(c([c])N=C([C][C])[O])c([c]1)o;189.0709:[c]1[c][c]c(c([c])N=C([C][C])[O])c([c]1)o;190.0757:[c]1[c][c]c(c([c])N=C([C][C])[O])c([c]1)o;200.062:[c]1[c][c]c(c([c])N=C(C([C])=[C])[O])c([c]1)o;201.0692:[c]1[c][c]c(c([c])N=C(C([C])=[C])[O])c([c]1)o;202.077:[c]1[c][c]c(c([c])N=C(C([C])=[C])[O])c([c]1)o;205.0862:[c]1[c][c]c([c]N=C([C][C])[O])c([c]1)oc=O;212.0715:[c]1[c][c][c]c([c]1)[C]=C([C])C(=N[c][c]c=O)[O];219.0802:[c]([c])c([c][c])[C]=C([C])C(=N[c][c]c(=O)o)[O];219.0987:[c]([c])c([c][c])[C]=C([C])C(=N[c][c]c(=O)o)[O];220.076:[c]1[c][c]c(c([c])N=C(C([C])=[C][c][c][c])[O])[c][c]1;228.081:[c]1[c][c][c]c([c]1)[C]=C([C])[C]=N[c]c2[c][c][c][c][c]2;229.0843:[c]1[c][c]c2c([c]c(=O)oc2[c]1)N=C(C([C])=[C])[O];230.0961:[c]1[c][c][c]c([c]1)[C]=C([C])[C]=N[c]c2[c][c][c][c][c]2;244.077:[c]1[c][c][c]c([c]1)[C]=[C]C(=Nc([c])c2[c][c][c][c][c]2)[O];245.0845:[c]1[c][c][c]c([c]1)[C]=[C]C(=Nc([c])c2[c][c][c][c][c]2)[O];246.0914:[c]1[c][c][c]c([c]1)[C]=[C]C(=Nc([c])c2[c][c][c][c][c]2)[O];247.0953:[c]1[c][c][c]c([c]1)[C]=[C]C(=Nc([c])c2[c][c][c][c][c]2)[O];248.0996:[c]1[c][c][c]c([c]1)[C]=C([C])C(=N[c]c2[c][c][c][c][c]2)[O];274.0867:[c]1[c][c][c]c([c]1)[C]=[C][C]=Nc2[c]c(=O)oc3[c][c][c][c]c23;275.0898:[c]1[c][c][c]c([c]1)[C]=[C][C]=Nc2[c]c(=O)oc3[c][c][c][c]c23 305.10519334 CNP0204197 C19H15NO3 89.0388:[C7H6-H]+;104.0492:[C7H4N+H]+H+;105.0696:[C8H6+2H]+H+;116.049:[C8H5N]+H+;128.0505:[C10H7]+H+;140.0495:[C10H8N-2H]+;142.0654:[C10H8N]+;143.0741:[C10H8N]+H+;144.0777:[C10H8N+H]+H+;146.0621:[C10H10O]+;153.0579:[C11H8N-H]+;154.065:[C11H8N]+;158.0577:[C10H7NO]+H+;163.0364:[C8H4NO3]+H+;169.0529:[C11H8NO-H]+;170.0613:[C11H8NO]+;188.0614:[C11H9NO2]+H+;189.0709:[C11H9NO2+H]+H+;190.0757:[C11H9NO2+2H]+H+;200.062:[C12H10NO2]+;201.0692:[C12H10NO2]+H+;202.077:[C12H10NO2+H]+H+;205.0862:[C11H8NO3+2H]+H+;212.0715:[C13H11NO2-H]+;219.0802:[C12H10NO3+2H]+H+;219.0987:[C12H10NO3+2H]+H+;220.076:[C15H12NO-2H]+;228.081:[C17H12N-2H]+;229.0843:[C13H10NO3]+H+;230.0961:[C17H12N]+;244.077:[C17H12NO-2H]+;245.0845:[C17H12NO-H]+;246.0914:[C17H12NO]+;247.0953:[C17H12NO]+H+;248.0996:[C17H14NO]+;274.0867:[C18H10NO2+H]+H+;275.0898:[C18H10NO2+2H]+H+ UHFFFAOYSA RFMCTOVKIPJYIV 401.87672543495785 89.0388_8.4;104.0492_6.5;105.0696_8.1;116.049_10.0;128.0505_20.6;140.0495_8.7;142.0654_7.5;143.0741_47.6;144.0777_12.7;146.0621_8.7;153.0579_12.1;154.065_63.4;158.0577_8.2;163.0364_12.1;169.0529_19.0;170.0613_15.5;188.0614_6.7;189.0709_17.4;190.0757_12.5;200.062_13.0;201.0692_38.1;202.077_20.6;205.0862_10.6;212.0715_15.5;219.0802_20.6;219.0987_44.4;220.076_12.1;228.081_14.3;229.0843_14.3;230.0961_15.7;244.077_46.0;245.0845_69.8;246.0914_856.3;247.0953_103.1;248.0996_15.5;274.0867_269.6;275.0898_44.4 37 54 507 507_CNP0204197 0.708703914635087 0.4518176662409752 InChI=1S/C19H15NO3/c1-2-11-7-8-16-13(9-11)14(10-17(21)22-16)19-18(20)12-5-3-4-6-15(12)23-19/h3-10H,2,20H2,1H3 1056.0;1355.0;708.0;1420.0;1834.0;1156.0;2446.0;2546.0;2282.0;2182.0;2282.0;2382.0;1056.0;696.0;1932.0;1451.0;1451.0;2779.0;1651.0;2679.0;2779.0;1803.0;1903.0;2415.0;1455.0;2679.0;1455.0;2648.0;1320.0;2515.0;1320.0;2448.0;2548.0;1355.0;2658.0;1013.0;1013.0;1056.0;1056.0;972.0;1025.0;1068.0 2 89.0388:[c]1[c]c([C])[c][c][c]1;104.0492:[c]1[c][c]c([c][c]1)[c][N];105.0696:[C]([C])c1[c][c][c][c][c]1;115.0551:[C]([C])c1[c][c][c]c([c]1)[c];116.049:[c]1[c][c]c([c][c]1)c([c])[N];128.0505:[C]([C])c1[c][c][c]c([c]1)[c][c];129.0573:[c]1[c][c]c([c][c]1)c([c]-[c])[N];130.0644:[c]1[c][c]c([c][c]1)c([c]-[c])[N];140.0495:[c]1[c][c]c([c][c]1)c([c]-[c][c])[N];142.0654:[c]1[c][c]c([c][c]1)c([c]-[c][c])[N];143.0741:[c]1[c][c]c([c][c]1)c([c]-[c][c])[N];144.0777:[c]1[c][c]c([c][c]1)c([c]-[c][c])[N];146.0621:[C]([C])c1[c][c]c(c([c]1)[c][c])o;158.0577:[c]1[c][c]c2c([c]1)oc(-[c][c])c2[N];163.0364:[c]([c]c(=O)o)-c1c([c]c([c])o1)[N];169.0529:[c]1[c][c]c2c([c]1)oc(-[c][c][c])c2[N];170.0613:[c]1[c][c]c2c([c]1)oc(-[c][c][c])c2[N];178.0651:[C]([C])[c][c]c1c([c]c(=O)o[c]1)-[c]o;188.0614:[c]1[c][c]c2c([c]1)oc(-[c][c][c]o)c2[N];189.0709:[C]([C])[c][c]c1c([c]c(=O)o[c]1)-[c][c][N];190.0757:[C]([C])[c][c]c1c([c]c(=O)o[c]1)-[c][c][N];200.062:[c]1[c]c([C])[c]c2c([c]c(=O)oc12)-[c][c][N];201.0692:[c]1[c]c([C])[c]c2c([c]c(=O)oc12)-[c][c][N];202.077:[C]([C])c1[c][c]c(c([c]1)[c]-[c][c][N])oc=O;203.0737:[C]([C])c1[c][c]c2c([c]1)c([c]c(=O)o2)-[c]o;205.0862:[C]([C])[c][c]c1c([c]c(=O)o[c]1)-c([c][N])o;212.0715:[C]([C])c1[c][c]c2c([c]1)c([c]c(=O)o2)-[c][c][N];216.0807:[C]([C])c1[c][c]c2c([c]1)c([c]c(=O)o2)-[c]o[c];219.0802:[c]1[c][c]c2c([c]1)oc(-[c]c3[c][c][c][c][c]3)c2[N];219.0987:[C]([C])c1[c][c]c(c([c]1)[c]-c([c][N])o)oc=O;220.076:[c]1[c][c]c2c([c]1)oc(-[c]c3[c][c][c][c][c]3)c2[N];227.0759:[C]([C])c1[c][c]c2c([c]1)c([c]c(=O)o2)-[c]o[c][c];228.081:[C]([C])c1[c][c]c2c([c]1)c([c]c(=O)o2)-[c]o[c][c];229.0843:[C]([C])c1[c][c]c2c([c]1)c([c]c(=O)o2)-c([c][N])o;230.0961:[C]([C])c1[c][c][c]c([c]1)[c]-[c]c(c2[c][c][c][c][c]2)[N];244.077:[C]([C])c1[c][c][c]c([c]1)c([c])-c2[c]c3[c][c][c][c]c3o2;245.0845:[C]([C])c1[c][c][c]c([c]1)c([c])-c2[c]c3[c][c][c][c]c3o2;246.0914:[c]1[c][c]c2c([c]1)oc(-c([c])c3[c]c([C])[c][c][c]3)c2[N];247.0953:[c]1[c][c]c2c([c]1)oc(-c([c])c3[c]c([C])[c][c][c]3)c2[N];248.0996:[C]([C])c1[c][c][c]c([c]1)[c]-c2c(c3[c][c][c][c]c3o2)[N];274.0867:[C]([C])c1[c][c][c]c([c]1)c([c]c=O)-c2[c]c3[c][c][c][c]c3o2;275.0898:[c]1[c][c]c2c([c]1)oc(-c([c]c=O)c3[c]c([C])[c][c][c]3)c2[N] 305.10519334 CNP0387056 C19H15NO3 89.0388:[C7H5]+;104.0492:[C7H6N]+;105.0696:[C8H8]+H+;115.0551:[C9H8-H]+;116.049:[C8H6N]+;128.0505:[C10H9-H]+;129.0573:[C9H6N]+H+;130.0644:[C9H6N+H]+H+;140.0495:[C10H7N-H]+;142.0654:[C10H7N]+H+;143.0741:[C10H7N+H]+H+;144.0777:[C10H7N+2H]+H+;146.0621:[C10H9O]+H+;158.0577:[C10H7NO]+H+;163.0364:[C8H4NO3]+H+;169.0529:[C11H7NO]+;170.0613:[C11H7NO]+H+;178.0651:[C10H7O3+2H]+H+;188.0614:[C11H7NO2+2H]+H+;189.0709:[C11H9NO2+H]+H+;190.0757:[C11H9NO2+2H]+H+;200.062:[C12H8NO2+H]+H+;201.0692:[C12H8NO2+2H]+H+;202.077:[C12H10NO2+H]+H+;203.0737:[C12H9O3+H]+H+;205.0862:[C11H9NO3+H]+H+;212.0715:[C13H11NO2-H]+;216.0807:[C13H9O3+2H]+H+;219.0802:[C15H9NO]+;219.0987:[C12H10NO3+2H]+H+;220.076:[C15H9NO]+H+;227.0759:[C14H10O3]+H+;228.081:[C14H10O3+H]+H+;229.0843:[C13H11NO3]+;230.0961:[C17H14N-2H]+;244.077:[C18H12O]+;245.0845:[C18H12O]+H+;246.0914:[C17H12NO]+;247.0953:[C17H12NO]+H+;248.0996:[C17H14NO]+;274.0867:[C19H13O2]+H+;275.0898:[C18H12NO2]+H+ UHFFFAOYSA YNLFLEBJGOCIKC 396.59524884683344 89.0388_8.4;104.0492_6.5;105.0696_8.1;115.0551_19.0;116.049_10.0;128.0505_20.6;129.0573_28.5;130.0644_19.0;140.0495_8.7;142.0654_7.5;143.0741_47.6;144.0777_12.7;146.0621_8.7;158.0577_8.2;163.0364_12.1;169.0529_19.0;170.0613_15.5;178.0651_8.1;188.0614_6.7;189.0709_17.4;190.0757_12.5;200.062_13.0;201.0692_38.1;202.077_20.6;203.0737_22.2;205.0862_10.6;212.0715_15.5;216.0807_128.4;219.0802_20.6;219.0987_44.4;220.076_12.1;227.0759_22.2;228.081_14.3;229.0843_14.3;230.0961_15.7;244.077_46.0;245.0845_69.8;246.0914_856.3;247.0953_103.1;248.0996_15.5;274.0867_269.6;275.0898_44.4 42 54 507 507_CNP0387056 0.7251365996215227 0.443029619206547 InChI=1S/C19H15NO3/c1-10-7-8-12-14(9-16(21)23-18(12)11(10)2)19-17(20)13-5-3-4-6-15(13)22-19/h3-9H,20H2,1-2H3 1056.0;1355.0;708.0;1420.0;1834.0;1156.0;2446.0;2546.0;2282.0;2182.0;2282.0;2382.0;1056.0;696.0;1932.0;1451.0;1451.0;2779.0;1651.0;2679.0;2779.0;1803.0;1903.0;2415.0;1455.0;2679.0;1455.0;2648.0;2132.0;2515.0;2032.0;2448.0;2548.0;1355.0;1013.0;1013.0;1056.0;1056.0;972.0;1025.0;1068.0 2 89.0388:[c]1[c][c]c([C])[c][c]1;104.0492:[c]1[c][c]c([c][c]1)[c][N];105.0696:[c]1[c]c([C])c([C])[c][c]1;115.0551:[c]1[c]c([C])c([C])[c]c1[c];116.049:[c]1[c][c]c([c][c]1)c([c])[N];128.0505:[c]1[c]c([C])c([C])[c]c1[c][c];129.0573:[c]1[c][c]c([c][c]1)c([c]-[c])[N];130.0644:[c]1[c][c]c([c][c]1)c([c]-[c])[N];140.0495:[c]1[c][c]c([c][c]1)c([c]-[c][c])[N];142.0654:[c]1[c][c]c([c][c]1)c([c]-[c][c])[N];143.0741:[c]1[c][c]c([c][c]1)c([c]-[c][c])[N];144.0777:[c]1[c][c]c([c][c]1)c([c]-[c][c])[N];146.0621:[c]1[c]c([C])c([C])c(c1[c][c])o;158.0577:[c]1[c][c]c2c([c]1)oc(-[c][c])c2[N];163.0364:[c]([c]c(=O)o)-c1c([c]c([c])o1)[N];169.0529:[c]1[c][c]c2c([c]1)oc(-[c][c][c])c2[N];170.0613:[c]1[c][c]c2c([c]1)oc(-[c][c][c])c2[N];178.0651:[c]([C])c([C])c1[c]c([c]c(=O)o1)-[c]o;188.0614:[c]1[c][c]c2c([c]1)oc(-[c][c][c]o)c2[N];189.0709:[c]([C])c([C])c1[c]c([c]c(=O)o1)-[c][c][N];190.0757:[c]([C])c([C])c1[c]c([c]c(=O)o1)-[c][c][N];200.062:[c]1[c][c]c([C])c2c1c([c]c(=O)o2)-[c][c][N];201.0692:[c]1[c][c]c([C])c2c1c([c]c(=O)o2)-[c][c][N];202.077:[c]1[c]c([C])c([C])c(c1[c]-[c][c][N])oc=O;203.0737:[c]1[c]c([C])c([C])c2c1c([c]c(=O)o2)-[c]o;205.0862:[c]([C])c([C])c1[c]c([c]c(=O)o1)-c([c][N])o;212.0715:[c]1[c]c([C])c([C])c2c1c([c]c(=O)o2)-[c][c][N];216.0807:[c]1[c]c([C])c([C])c2c1c([c]c(=O)o2)-[c]o[c];219.0802:[c]1[c][c]c2c([c]1)oc(-c([c])c([c])[c][c][C])c2[N];219.0987:[c]1[c]c([C])c([C])c(c1[c]-c([c][N])o)oc=O;220.076:[c]1[c][c]c2c([c]1)oc(-c([c])c([c])[c][c][C])c2[N];227.0759:[c]1[c]c([C])c([C])c2c1c([c]c(=O)o2)-[c]o[c][c];228.081:[c]1[c]c([C])c([C])c2c1c([c]c(=O)o2)-[c]o[c][c];229.0843:[c]1[c]c([C])c([C])c2c1c([c]c(=O)o2)-c([c][N])o;244.077:[c]1[c][c]c2c([c]1)oc(-c([c])c3[c][c]c([C])c([C])[c]3)[c]2;245.0845:[c]1[c][c]c2c([c]1)oc(-c([c])c3[c][c]c([C])c([C])[c]3)[c]2;246.0914:[c]1[c][c]c2c([c]1)oc(-c([c])c3[c][c][c]c([C])[c]3)c2[N];247.0953:[c]1[c][c]c2c([c]1)oc(-c([c])c3[c][c][c]c([C])[c]3)c2[N];248.0996:[c]1[c][c]c2c([c]1)oc(-[c]c3[c][c]c([C])c([C])[c]3)c2[N];274.0867:[c]1[c][c]c2c([c]1)oc(-c([c]c=O)c3[c][c]c([C])c([C])[c]3)[c]2;275.0898:[c]1[c][c]c2c([c]1)oc(-c([c]c=O)c3[c][c][c]c([C])[c]3)c2[N] 305.10519334 CNP0248332 C19H15NO3 89.0388:[C7H5]+;104.0492:[C7H6N]+;105.0696:[C8H8]+H+;115.0551:[C9H8-H]+;116.049:[C8H6N]+;128.0505:[C10H9-H]+;129.0573:[C9H6N]+H+;130.0644:[C9H6N+H]+H+;140.0495:[C10H7N-H]+;142.0654:[C10H7N]+H+;143.0741:[C10H7N+H]+H+;144.0777:[C10H7N+2H]+H+;146.0621:[C10H9O]+H+;158.0577:[C10H7NO]+H+;163.0364:[C8H4NO3]+H+;169.0529:[C11H7NO]+;170.0613:[C11H7NO]+H+;178.0651:[C10H7O3+2H]+H+;188.0614:[C11H7NO2+2H]+H+;189.0709:[C11H9NO2+H]+H+;190.0757:[C11H9NO2+2H]+H+;200.062:[C12H8NO2+H]+H+;201.0692:[C12H8NO2+2H]+H+;202.077:[C12H10NO2+H]+H+;203.0737:[C12H9O3+H]+H+;205.0862:[C11H9NO3+H]+H+;212.0715:[C13H11NO2-H]+;216.0807:[C13H9O3+2H]+H+;219.0802:[C15H11NO-2H]+;219.0987:[C12H10NO3+2H]+H+;220.076:[C15H11NO-H]+;227.0759:[C14H10O3]+H+;228.081:[C14H10O3+H]+H+;229.0843:[C13H11NO3]+;244.077:[C18H12O]+;245.0845:[C18H12O]+H+;246.0914:[C17H12NO]+;247.0953:[C17H12NO]+H+;248.0996:[C17H14NO]+;274.0867:[C19H13O2]+H+;275.0898:[C18H12NO2]+H+ UHFFFAOYSA ZADGGWGKTTXYAC 388.8813014717924 89.0388_8.4;104.0492_6.5;105.0696_8.1;115.0551_19.0;116.049_10.0;128.0505_20.6;129.0573_28.5;130.0644_19.0;140.0495_8.7;142.0654_7.5;143.0741_47.6;144.0777_12.7;146.0621_8.7;158.0577_8.2;163.0364_12.1;169.0529_19.0;170.0613_15.5;178.0651_8.1;188.0614_6.7;189.0709_17.4;190.0757_12.5;200.062_13.0;201.0692_38.1;202.077_20.6;203.0737_22.2;205.0862_10.6;212.0715_15.5;216.0807_128.4;219.0802_20.6;219.0987_44.4;220.076_12.1;227.0759_22.2;228.081_14.3;229.0843_14.3;244.077_46.0;245.0845_69.8;246.0914_856.3;247.0953_103.1;248.0996_15.5;274.0867_269.6;275.0898_44.4 41 54 507 507_CNP0248332 0.7210111544749972 0.4427994607623162 InChI=1S/C19H15NO3/c1-10-7-11(2)17-13(9-16(21)22-15(17)8-10)19-18(20)12-5-3-4-6-14(12)23-19/h3-9H,20H2,1-2H3 1056.0;1355.0;708.0;1420.0;1834.0;1156.0;2446.0;2546.0;2282.0;2182.0;2282.0;2382.0;1056.0;696.0;1932.0;1451.0;1451.0;1651.0;2779.0;1803.0;1903.0;2415.0;1455.0;2779.0;1455.0;2648.0;2132.0;2515.0;2032.0;2448.0;2548.0;1355.0;2658.0;1013.0;1013.0;1056.0;1056.0;972.0;1025.0;1068.0 2 89.0388:[c]1[c]c([C])[c][c][c]1;104.0492:[c]1[c][c]c([c][c]1)[c][N];105.0696:c1([C])[c]c([C])[c][c][c]1;115.0551:c1([C])[c]c([C])c([c])[c][c]1;116.049:[c]1[c][c]c([c][c]1)c([c])[N];128.0505:c1([C])[c]c([C])c([c][c])[c][c]1;129.0573:[c]1[c][c]c([c][c]1)c([c]-[c])[N];130.0644:[c]1[c][c]c([c][c]1)c([c]-[c])[N];140.0495:[c]1[c][c]c([c][c]1)c([c]-[c][c])[N];142.0654:[c]1[c][c]c([c][c]1)c([c]-[c][c])[N];143.0741:[c]1[c][c]c([c][c]1)c([c]-[c][c])[N];144.0777:[c]1[c][c]c([c][c]1)c([c]-[c][c])[N];146.0621:c1([C])[c]c([C])c([c][c])c([c]1)o;158.0577:[c]1[c][c]c2c([c]1)oc(-[c][c])c2[N];163.0364:c1([c])[c]oc(-[c][c]c(=O)o)c1[N];169.0529:[c]1[c][c]c2c([c]1)oc(-[c][c][c])c2[N];170.0613:[c]1[c][c]c2c([c]1)oc(-[c][c][c])c2[N];188.0614:[c]1[c][c]c2c([c]1)oc(-[c][c][c]o)c2[N];189.0709:c([C])([c])c1c([c]c(=O)oc1[c])-[c][c][N];200.062:[c]1[c]c([C])c2c([c]c(=O)oc2[c]1)-[c][c][N];201.0692:[c]1[c]c([C])c2c([c]c(=O)oc2[c]1)-[c][c][N];202.077:c1([C])[c]c([C])c([c]-[c][c][N])c([c]1)oc=O;203.0737:c1([C])[c]c([C])c2c([c]c(=O)oc2[c]1)-[c]o;205.0862:c([C])([c])c1c([c]c(=O)oc1[c])-c([c][N])o;212.0715:c1([C])[c]c([C])c2c([c]c(=O)oc2[c]1)-[c][c][N];216.0807:c1([C])[c]c([C])c2c([c]c(=O)oc2[c]1)-[c]o[c];219.0802:[c]1[c][c]c2c([c]1)oc(-c([c])c(c([C])[c])[c])c2[N];219.0987:c1([C])[c]c([C])c([c]-c([c][N])o)c([c]1)oc=O;220.076:[c]1[c][c]c2c([c]1)oc(-c([c])c(c([C])[c])[c])c2[N];227.0759:c1([C])[c]c([C])c2c([c]c(=O)oc2[c]1)-[c]o[c][c];228.081:c1([C])[c]c([C])c2c([c]c(=O)oc2[c]1)-[c]o[c][c];229.0843:c1([C])[c]c([C])c2c([c]c(=O)oc2[c]1)-c([c][N])o;230.0961:[c]1[c][c]c([c][c]1)c([c]-[c]c2c([C])[c]c([C])[c][c]2)[N];244.077:[c]1[c][c]c2c([c]1)oc(-c([c])c3c([C])[c]c([C])[c][c]3)[c]2;245.0845:[c]1[c][c]c2c([c]1)oc(-c([c])c3c([C])[c]c([C])[c][c]3)[c]2;246.0914:[c]1[c][c]c2c([c]1)oc(-c([c])c3c([C])[c][c][c][c]3)c2[N];247.0953:[c]1[c][c]c2c([c]1)oc(-c([c])c3c([C])[c][c][c][c]3)c2[N];248.0996:[c]1[c][c]c2c([c]1)oc(-[c]c3c([C])[c]c([C])[c][c]3)c2[N];274.0867:[c]1[c][c]c2c([c]1)oc(-c([c]c=O)c3c([C])[c]c([C])[c][c]3)[c]2;275.0898:[c]1[c][c]c2c([c]1)oc(-c([c]c=O)c3c([C])[c][c][c][c]3)c2[N] 305.10519334 CNP0203482 C19H15NO3 89.0388:[C7H5]+;104.0492:[C7H6N]+;105.0696:[C8H8]+H+;115.0551:[C9H8-H]+;116.049:[C8H6N]+;128.0505:[C10H9-H]+;129.0573:[C9H6N]+H+;130.0644:[C9H6N+H]+H+;140.0495:[C10H7N-H]+;142.0654:[C10H7N]+H+;143.0741:[C10H7N+H]+H+;144.0777:[C10H7N+2H]+H+;146.0621:[C10H9O]+H+;158.0577:[C10H7NO]+H+;163.0364:[C8H4NO3]+H+;169.0529:[C11H7NO]+;170.0613:[C11H7NO]+H+;188.0614:[C11H7NO2+2H]+H+;189.0709:[C11H8NO2+2H]+H+;200.062:[C12H8NO2+H]+H+;201.0692:[C12H8NO2+2H]+H+;202.077:[C12H10NO2+H]+H+;203.0737:[C12H9O3+H]+H+;205.0862:[C11H8NO3+2H]+H+;212.0715:[C13H11NO2-H]+;216.0807:[C13H9O3+2H]+H+;219.0802:[C15H11NO-2H]+;219.0987:[C12H10NO3+2H]+H+;220.076:[C15H11NO-H]+;227.0759:[C14H10O3]+H+;228.081:[C14H10O3+H]+H+;229.0843:[C13H11NO3]+;230.0961:[C17H14N-2H]+;244.077:[C18H12O]+;245.0845:[C18H12O]+H+;246.0914:[C17H12NO]+;247.0953:[C17H12NO]+H+;248.0996:[C17H14NO]+;274.0867:[C19H13O2]+H+;275.0898:[C18H12NO2]+H+ UHFFFAOYSA AVDSWXSSYYNWGH 388.6792736356005 89.0388_8.4;104.0492_6.5;105.0696_8.1;115.0551_19.0;116.049_10.0;128.0505_20.6;129.0573_28.5;130.0644_19.0;140.0495_8.7;142.0654_7.5;143.0741_47.6;144.0777_12.7;146.0621_8.7;158.0577_8.2;163.0364_12.1;169.0529_19.0;170.0613_15.5;188.0614_6.7;189.0709_17.4;200.062_13.0;201.0692_38.1;202.077_20.6;203.0737_22.2;205.0862_10.6;212.0715_15.5;216.0807_128.4;219.0802_20.6;219.0987_44.4;220.076_12.1;227.0759_22.2;228.081_14.3;229.0843_14.3;230.0961_15.7;244.077_46.0;245.0845_69.8;246.0914_856.3;247.0953_103.1;248.0996_15.5;274.0867_269.6;275.0898_44.4 40 54 507 507_CNP0203482 0.7211539045122851 0.4427994607623162 InChI=1S/C19H15NO3/c1-10-7-13-14(9-17(21)22-16(13)8-11(10)2)19-18(20)12-5-3-4-6-15(12)23-19/h3-9H,20H2,1-2H3 1056.0;1355.0;708.0;1420.0;1834.0;1156.0;2446.0;2546.0;2282.0;2182.0;2282.0;2382.0;1056.0;696.0;1932.0;1451.0;1451.0;1651.0;2779.0;1803.0;1903.0;2415.0;1455.0;2779.0;1455.0;2648.0;2132.0;2515.0;2032.0;2448.0;2548.0;1355.0;2658.0;1013.0;1013.0;1056.0;1056.0;972.0;1025.0;1068.0 2 89.0388:[c]1[c][c][c][c]c1[C];104.0492:[c]1[c][c]c([c][c]1)[c][N];105.0696:c1([C])[c][c][c][c]c1[C];115.0551:c1([C])[c]c([c])[c][c]c1[C];116.049:[c]1[c][c]c([c][c]1)c([c])[N];128.0505:c1([C])[c]c([c][c])[c][c]c1[C];129.0573:[c]1[c][c]c([c][c]1)c([c]-[c])[N];130.0644:[c]1[c][c]c([c][c]1)c([c]-[c])[N];140.0495:[c]1[c][c]c([c][c]1)c([c]-[c][c])[N];142.0654:[c]1[c][c]c([c][c]1)c([c]-[c][c])[N];143.0741:[c]1[c][c]c([c][c]1)c([c]-[c][c])[N];144.0777:[c]1[c][c]c([c][c]1)c([c]-[c][c])[N];146.0621:c1([C])[c]c([c][c])c([c]c1[C])o;158.0577:[c]1[c][c]c2c([c]1)oc(-[c][c])c2[N];163.0364:[c]([c]c(=O)o)-c1c([c]c([c])o1)[N];169.0529:[c]1[c][c]c2c([c]1)oc(-[c][c][c])c2[N];170.0613:[c]1[c][c]c2c([c]1)oc(-[c][c][c])c2[N];188.0614:[c]1[c][c]c2c([c]1)oc(-[c][c][c]o)c2[N];189.0709:[c]([C])[c]c1c([c])c([c]c(=O)o1)-[c][c][N];200.062:[c]1[c]c2c([c]c(=O)oc2[c]c1[C])-[c][c][N];201.0692:[c]1[c]c2c([c]c(=O)oc2[c]c1[C])-[c][c][N];202.077:c1([C])[c]c([c]-[c][c][N])c([c]c1[C])oc=O;203.0737:c1([C])[c]c2c([c]c(=O)oc2[c]c1[C])-[c]o;205.0862:[c]([C])[c]c1c([c])c([c]c(=O)o1)-c([c][N])o;212.0715:c1([C])[c]c2c([c]c(=O)oc2[c]c1[C])-[c][c][N];216.0807:c1([C])[c]c2c([c]c(=O)oc2[c]c1[C])-[c]o[c];219.0802:[c]1[c][c]c2c([c]1)oc(-c([c])[c][c][c][c][C])c2[N];219.0987:c1([C])[c]c([c]-c([c][N])o)c([c]c1[C])oc=O;220.076:[c]1[c][c]c2c([c]1)oc(-c([c])[c][c][c][c][C])c2[N];227.0759:c1([C])[c]c2c([c]c(=O)oc2[c]c1[C])-[c]o[c][c];228.081:c1([C])[c]c2c([c]c(=O)oc2[c]c1[C])-[c]o[c][c];229.0843:c1([C])[c]c2c([c]c(=O)oc2[c]c1[C])-c([c][N])o;230.0961:[c]1[c][c]c([c][c]1)c([c]-[c]c2[c]c([C])c([C])[c][c]2)[N];244.077:[c]1[c][c]c2c([c]1)oc(-c([c])c3[c]c([C])c([C])[c][c]3)[c]2;245.0845:[c]1[c][c]c2c([c]1)oc(-c([c])c3[c]c([C])c([C])[c][c]3)[c]2;246.0914:[c]1[c][c]c2c([c]1)oc(-c([c])c3[c][c]c([C])[c][c]3)c2[N];247.0953:[c]1[c][c]c2c([c]1)oc(-c([c])c3[c][c]c([C])[c][c]3)c2[N];248.0996:[c]1[c][c]c2c([c]1)oc(-[c]c3[c]c([C])c([C])[c][c]3)c2[N];274.0867:[c]1[c][c]c2c([c]1)oc(-c([c]c=O)c3[c]c([C])c([C])[c][c]3)[c]2;275.0898:[c]1[c][c]c2c([c]1)oc(-c([c]c=O)c3[c][c]c([C])[c][c]3)c2[N] 305.10519334 CNP0391568 C19H15NO3 89.0388:[C7H5]+;104.0492:[C7H6N]+;105.0696:[C8H8]+H+;115.0551:[C9H8-H]+;116.049:[C8H6N]+;128.0505:[C10H9-H]+;129.0573:[C9H6N]+H+;130.0644:[C9H6N+H]+H+;140.0495:[C10H7N-H]+;142.0654:[C10H7N]+H+;143.0741:[C10H7N+H]+H+;144.0777:[C10H7N+2H]+H+;146.0621:[C10H9O]+H+;158.0577:[C10H7NO]+H+;163.0364:[C8H4NO3]+H+;169.0529:[C11H7NO]+;170.0613:[C11H7NO]+H+;188.0614:[C11H7NO2+2H]+H+;189.0709:[C11H8NO2+2H]+H+;200.062:[C12H8NO2+H]+H+;201.0692:[C12H8NO2+2H]+H+;202.077:[C12H10NO2+H]+H+;203.0737:[C12H9O3+H]+H+;205.0862:[C11H8NO3+2H]+H+;212.0715:[C13H11NO2-H]+;216.0807:[C13H9O3+2H]+H+;219.0802:[C15H11NO-2H]+;219.0987:[C12H10NO3+2H]+H+;220.076:[C15H11NO-H]+;227.0759:[C14H10O3]+H+;228.081:[C14H10O3+H]+H+;229.0843:[C13H11NO3]+;230.0961:[C17H14N-2H]+;244.077:[C18H12O]+;245.0845:[C18H12O]+H+;246.0914:[C17H12NO]+;247.0953:[C17H12NO]+H+;248.0996:[C17H14NO]+;274.0867:[C19H13O2]+H+;275.0898:[C18H12NO2]+H+ UHFFFAOYSA PMGPGCPTCUXOMX 388.6792736356005 89.0388_8.4;104.0492_6.5;105.0696_8.1;115.0551_19.0;116.049_10.0;128.0505_20.6;129.0573_28.5;130.0644_19.0;140.0495_8.7;142.0654_7.5;143.0741_47.6;144.0777_12.7;146.0621_8.7;158.0577_8.2;163.0364_12.1;169.0529_19.0;170.0613_15.5;188.0614_6.7;189.0709_17.4;200.062_13.0;201.0692_38.1;202.077_20.6;203.0737_22.2;205.0862_10.6;212.0715_15.5;216.0807_128.4;219.0802_20.6;219.0987_44.4;220.076_12.1;227.0759_22.2;228.081_14.3;229.0843_14.3;230.0961_15.7;244.077_46.0;245.0845_69.8;246.0914_856.3;247.0953_103.1;248.0996_15.5;274.0867_269.6;275.0898_44.4 40 54 507 507_CNP0391568 0.7212354662055351 0.4416248588433326 InChI=1S/C19H15NO3/c1-9-5-4-6-13-12(9)7-8-14-16(13)19-17(20-11(3)23-19)15(10(2)21)18(14)22/h4-8,22H,1-3H3 1324.0;1324.0;1324.0;1772.0;2448.0;1684.0;2650.0;2648.0;2580.0;2580.0;1224.0;1224.0;2580.0;2680.0;2067.0;2167.0;1784.0;2067.0;2167.0;2550.0;2650.0;2548.0;1772.0;1704.0;1324.0;2550.0;2650.0;1936.0;708.0;708.0;808.0;908.0;1934.0;808.0;908.0 2 89.0388:[c]1[c][c][c][c]c1[C];105.0696:[c]1[c][c][c]c([c])c1[C];115.0551:[c]1[c][c][c]c([c][c])c1[C];128.0505:[c]1[c][c]c2c([c][c][c][c]2)[c]1;146.0621:[c]([c][c])c([C])[c][c][c][c][c][O];153.0579:[c]1[c][c]c2c([c][c]c([c]2)[c])c1[C];154.065:C([C])(c([c][c]o[c][C])[c][O])=O;158.0577:[c]1[c][c][c]c([c]1)c2[c]nc([C])o2;163.0364:C([C])(c1c(c([c][c]c1[O])o)[n])=O;165.0699:[c]1[c][c]c2c([c][c][c]c2[c][c])c1[C];169.0529:[c]1[c][c]c2c([c][c]c([c]2)[c][O])c1[C];170.0613:[c]1[c][c]c2c([c][c]c([c]2)[c][O])c1[C];178.0651:[c]1[c][c]c2c([c][c][c]c2[c][c][n])c1[C];180.081:[c]1[c][c]c2c([c][c][c]c2[c][c][n])c1[C];188.0614:[C]([C])c1c2c([c]c([c])c1[O])oc([C])n2;189.0709:[C]([C])c1c2c([c]c([c])c1[O])oc([C])n2;200.062:[c]([c])c1[c]c2c(c(C([C])=O)[c]1)nc([C])o2;201.0692:[c]([c])c1[c]c2c(c([C][C])c1[O])nc([C])o2;202.077:[c]([c])c1[c]c2c(c([C][C])c1[O])nc([C])o2;203.0737:[c]([c])c1[c]c([c]c(C([C])=O)c1[O])o[c][C];204.0809:[c]([c])c1[c]c([c]c(C([C])=O)c1[O])o[c][C];205.0862:[c]([c])[c]c(c(C([C])=O)c1[c]oc([C])n1)[O];212.0715:[c]1[c][c]c2c([c][c]c([c]2)c([c]C([C])=O)[O])[c]1;219.0802:[c]1[c][c]c2c([c][c]c3c2[c]c([c]c3[O])[n])c1[C];220.076:[c]1[c][c]c2c([c][c][c]c2c3[c]nc([C])o3)c1[C];227.0759:[c]1[c][c][c]c2c1c(c(C([C])=O)[c]c2o[c][C])[O];228.081:[c]1[c][c][c]c2c1c(c(C([C])=O)[c]c2o[c][C])[O];229.0843:[c]([c])c1c([c])c2c(c(C([C])=O)c1[O])nc([C])o2;244.077:[c]1[c][c]c2c([c][c]c3c2c4c([c][c]3)nc([C])o4)c1[C];245.0845:[c]1[c][c]c2c([c][c]c3c2c4c([c][c]3)nc([C])o4)c1[C];246.0914:[c]1[c][c]c2c([c][c]c3c2c4c([c][c]3)nc([C])o4)c1[C];247.0953:[c]1[c][c]c2c([c][c]c3c2c4c([c][c]3)nc([C])o4)c1[C];248.0996:[c]1[c][c]c2c([c][c]c3c2[c]c([c]c3[O])n[c][C])c1[C];274.0867:[c]1[c][c]c2c([c][c]c3c2c4c(c(C([C])=O)[c]3)nc([C])o4)[c]1;275.0898:[c]1[c][c]c2c([c][c]c3c2c4c(c(C([C])=O)[c]3)nc([C])o4)[c]1 305.10519334 CNP0332021 C19H15NO3 89.0388:[C7H6-H]+;105.0696:[C8H7+H]+H+;115.0551:[C9H8-H]+;128.0505:[C10H5+2H]+H+;146.0621:[C10H9O]+H+;153.0579:[C12H7+H]+H+;154.065:[C8H7O3+2H]+H+;158.0577:[C10H5NO+2H]+H+;163.0364:[C8H4NO3]+H+;165.0699:[C13H8]+H+;169.0529:[C12H9O]+;170.0613:[C12H9O]+H+;178.0651:[C13H8N]+;180.081:[C13H8N+H]+H+;188.0614:[C11H8NO2+H]+H+;189.0709:[C11H8NO2+2H]+H+;200.062:[C12H7NO2+2H]+H+;201.0692:[C12H9NO2+H]+H+;202.077:[C12H9NO2+2H]+H+;203.0737:[C12H9O3+H]+H+;204.0809:[C12H9O3+2H]+H+;205.0862:[C11H9NO3+H]+H+;212.0715:[C14H9O2+2H]+H+;219.0802:[C15H9NO]+;220.076:[C15H11NO-H]+;227.0759:[C14H9O3+H]+H+;228.081:[C14H9O3+2H]+H+;229.0843:[C13H9NO3+H]+H+;244.077:[C17H10NO]+;245.0845:[C17H10NO]+H+;246.0914:[C17H10NO+H]+H+;247.0953:[C17H10NO+2H]+H+;248.0996:[C17H12NO+H]+H+;274.0867:[C18H10NO2+H]+H+;275.0898:[C18H10NO2+2H]+H+ UHFFFAOYSA JPLRNPVDRAKPHW 387.6482348445968 89.0388_8.4;105.0696_8.1;115.0551_19.0;128.0505_20.6;146.0621_8.7;153.0579_12.1;154.065_63.4;158.0577_8.2;163.0364_12.1;165.0699_12.4;169.0529_19.0;170.0613_15.5;178.0651_8.1;180.081_7.0;188.0614_6.7;189.0709_17.4;200.062_13.0;201.0692_38.1;202.077_20.6;203.0737_22.2;204.0809_36.5;205.0862_10.6;212.0715_15.5;219.0802_20.6;220.076_12.1;227.0759_22.2;228.081_14.3;229.0843_14.3;244.077_46.0;245.0845_69.8;246.0914_856.3;247.0953_103.1;248.0996_15.5;274.0867_269.6;275.0898_44.4 35 54 507 507_CNP0332021 0.7228636820632232 0.4369491281115717 InChI=1S/C19H15NO3/c1-10-7-11(2)18-13(8-10)14(9-16(21)23-18)19-17(20)12-5-3-4-6-15(12)22-19/h3-9H,20H2,1-2H3 1056.0;1355.0;708.0;1420.0;1834.0;1156.0;2446.0;2546.0;2282.0;2182.0;2282.0;2382.0;1056.0;696.0;1932.0;1451.0;1451.0;1651.0;2779.0;1803.0;1903.0;2415.0;1455.0;2779.0;1455.0;2648.0;2132.0;2515.0;2032.0;2448.0;2548.0;1355.0;1013.0;1013.0;1056.0;1056.0;972.0;1025.0;1068.0 2 89.0388:[c]1[c]c([C])[c][c][c]1;104.0492:[c]1[c][c]c([c][c]1)[c][N];105.0696:c1([C])[c]c([C])[c][c][c]1;115.0551:c1([C])[c]c([C])[c]c([c]1)[c];116.049:[c]1[c][c]c([c][c]1)c([c])[N];128.0505:c1([C])[c]c([C])[c]c([c]1)[c][c];129.0573:[c]1[c][c]c([c][c]1)c([c]-[c])[N];130.0644:[c]1[c][c]c([c][c]1)c([c]-[c])[N];140.0495:[c]1[c][c]c([c][c]1)c([c]-[c][c])[N];142.0654:[c]1[c][c]c([c][c]1)c([c]-[c][c])[N];143.0741:[c]1[c][c]c([c][c]1)c([c]-[c][c])[N];144.0777:[c]1[c][c]c([c][c]1)c([c]-[c][c])[N];146.0621:c1([C])[c]c([C])c(c([c]1)[c][c])o;158.0577:[c]1[c][c]c2c([c]1)oc(-[c][c])c2[N];163.0364:[c]([c]c(=O)o)-c1c([c]c([c])o1)[N];169.0529:[c]1[c][c]c2c([c]1)oc(-[c][c][c])c2[N];170.0613:[c]1[c][c]c2c([c]1)oc(-[c][c][c])c2[N];188.0614:[c]1[c][c]c2c([c]1)oc(-[c][c][c]o)c2[N];189.0709:c([C])([c])c1c([c])c([c]c(=O)o1)-[c][c][N];200.062:[c]1[c]c([C])c2c([c]1)c([c]c(=O)o2)-[c][c][N];201.0692:[c]1[c]c([C])c2c([c]1)c([c]c(=O)o2)-[c][c][N];202.077:c1([C])[c]c([C])c(c([c]1)[c]-[c][c][N])oc=O;203.0737:c1([C])[c]c([C])c2c([c]1)c([c]c(=O)o2)-[c]o;205.0862:c([C])([c])c1c([c])c([c]c(=O)o1)-c([c][N])o;212.0715:c1([C])[c]c([C])c2c([c]1)c([c]c(=O)o2)-[c][c][N];216.0807:c1([C])[c]c([C])c2c([c]1)c([c]c(=O)o2)-[c]o[c];219.0802:[c]1[c][c]c2c([c]1)oc(-c([c])[c][c]c([C])[c])c2[N];219.0987:c1([C])[c]c([C])c(c([c]1)[c]-c([c][N])o)oc=O;220.076:[c]1[c][c]c2c([c]1)oc(-c([c])[c][c]c([C])[c])c2[N];227.0759:c1([C])[c]c([C])c2c([c]1)c([c]c(=O)o2)-[c]o[c][c];228.081:c1([C])[c]c([C])c2c([c]1)c([c]c(=O)o2)-[c]o[c][c];229.0843:c1([C])[c]c([C])c2c([c]1)c([c]c(=O)o2)-c([c][N])o;244.077:[c]1[c][c]c2c([c]1)oc(-c([c])c3[c]c([C])[c]c([C])[c]3)[c]2;245.0845:[c]1[c][c]c2c([c]1)oc(-c([c])c3[c]c([C])[c]c([C])[c]3)[c]2;246.0914:[c]1[c][c]c2c([c]1)oc(-c([c])c3[c][c][c]c([C])[c]3)c2[N];247.0953:[c]1[c][c]c2c([c]1)oc(-c([c])c3[c][c][c]c([C])[c]3)c2[N];248.0996:[c]1[c][c]c2c([c]1)oc(-[c]c3[c]c([C])[c]c([C])[c]3)c2[N];274.0867:[c]1[c][c]c2c([c]1)oc(-c([c]c=O)c3[c]c([C])[c]c([C])[c]3)[c]2;275.0898:[c]1[c][c]c2c([c]1)oc(-c([c]c=O)c3[c][c][c]c([C])[c]3)c2[N] 305.10519334 CNP0404777 C19H15NO3 89.0388:[C7H5]+;104.0492:[C7H6N]+;105.0696:[C8H8]+H+;115.0551:[C9H8-H]+;116.049:[C8H6N]+;128.0505:[C10H9-H]+;129.0573:[C9H6N]+H+;130.0644:[C9H6N+H]+H+;140.0495:[C10H7N-H]+;142.0654:[C10H7N]+H+;143.0741:[C10H7N+H]+H+;144.0777:[C10H7N+2H]+H+;146.0621:[C10H9O]+H+;158.0577:[C10H7NO]+H+;163.0364:[C8H4NO3]+H+;169.0529:[C11H7NO]+;170.0613:[C11H7NO]+H+;188.0614:[C11H7NO2+2H]+H+;189.0709:[C11H8NO2+2H]+H+;200.062:[C12H8NO2+H]+H+;201.0692:[C12H8NO2+2H]+H+;202.077:[C12H10NO2+H]+H+;203.0737:[C12H9O3+H]+H+;205.0862:[C11H8NO3+2H]+H+;212.0715:[C13H11NO2-H]+;216.0807:[C13H9O3+2H]+H+;219.0802:[C15H11NO-2H]+;219.0987:[C12H10NO3+2H]+H+;220.076:[C15H11NO-H]+;227.0759:[C14H10O3]+H+;228.081:[C14H10O3+H]+H+;229.0843:[C13H11NO3]+;244.077:[C18H12O]+;245.0845:[C18H12O]+H+;246.0914:[C17H12NO]+;247.0953:[C17H12NO]+H+;248.0996:[C17H14NO]+;274.0867:[C19H13O2]+H+;275.0898:[C18H12NO2]+H+ UHFFFAOYSA AQDGKMPKHRHSCK 383.5439849852863 89.0388_8.4;104.0492_6.5;105.0696_8.1;115.0551_19.0;116.049_10.0;128.0505_20.6;129.0573_28.5;130.0644_19.0;140.0495_8.7;142.0654_7.5;143.0741_47.6;144.0777_12.7;146.0621_8.7;158.0577_8.2;163.0364_12.1;169.0529_19.0;170.0613_15.5;188.0614_6.7;189.0709_17.4;200.062_13.0;201.0692_38.1;202.077_20.6;203.0737_22.2;205.0862_10.6;212.0715_15.5;216.0807_128.4;219.0802_20.6;219.0987_44.4;220.076_12.1;227.0759_22.2;228.081_14.3;229.0843_14.3;244.077_46.0;245.0845_69.8;246.0914_856.3;247.0953_103.1;248.0996_15.5;274.0867_269.6;275.0898_44.4 39 54 507 507_CNP0404777 0.7175210711532384 0.4329408511463553 InChI=1S/C19H15NO3/c1-23-17-9-10-18-14(12-17)2-5-15(20-18)6-11-19(22)13-3-7-16(21)8-4-13/h2-12,21H,1H3 1685.0;1672.0;1572.0;808.0;908.0;1672.0;972.0;1172.0;1672.0;1772.0;908.0;708.0;808.0;348.0;708.0;708.0;1325.0;1772.0;908.0;1325.0;1772.0;348.0;1584.0;1684.0;1584.0;1584.0;1684.0;1784.0;1967.0;720.0;360.0;460.0 2 89.0388:[c]1[c][c][c]c([c])[c]1;104.0492:[c]1[c]c([c])c([c])n[c]1;116.049:[c]1[c]c([c])c([c][c])n[c]1;128.0505:[c]1[c]c2[c][c][c][c]c2n[c]1;129.0573:[c]1[c]c2[c][c][c][c]c2n[c]1;130.0644:[c]1[c]c([c])c([c])nc1[C]=[C];140.0495:[c]1[c]c2[c][c][c][c]c2nc1[C];142.0654:[c]1[c]c2[c][c][c][c]c2nc1[C];143.0741:[c]1[c]c([c])c([c][c])nc1[C]=[C];144.0777:[c]1[c]c([c])c([c][c])nc1[C]=[C];146.0621:[c]1[c]c2[c]c([c][c]c2n[c]1)[O];153.0579:[c]1[c]c2[c][c][c][c]c2nc1[C]=[C];154.065:[c]1[c]c2[c][c][c][c]c2nc1[C]=[C];158.0577:[c]1[c]c2[c]c([c][c]c2n[c]1)O[C];169.0529:[c]1[c]c2[c]c([c][c]c2nc1[C]=[C])[O];170.0613:[c]1[c]c2[c]c([c][c]c2nc1[C]=[C])[O];188.0614:[c]1[c]c([c][c]c1[O])C([C]=[C]c([c])[n])=O;189.0709:[c]1[c]c([c][c]c1n[c][C]=[C][C]=O)O[C];200.062:[c]1[c]c2[c]c([c][c]c2nc1[C]=[C][C]=O)[O];201.0692:[c]([c])c([C]=[C]C(c1[c][c]c([c][c]1)[O])=O)[n];202.077:[c]1[c]c([c][c]c1nc([c])[C]=[C][C]=O)O[C];212.0715:[c]1[c]c2[c]c([c][c]c2nc1[C]=[C][C]=O)O[C];219.0802:[c]1[c]c2[c][c][c][c]c2nc1[C]=[C]C(c([c])[c])=O;220.076:[c]1[c]c2[c][c][c][c]c2nc1[C]=[C]C(c([c])[c])=O;244.077:[c]1[c]c2[c][c][c][c]c2nc1[C]=[C]C(c([c][c])[c][c])=O;245.0845:[c]1[c]c2[c][c][c][c]c2nc1[C]=[C]C(c([c][c])[c][c])=O;246.0914:[c]1[c]c2[c][c][c][c]c2nc1[C]=[C]C(c([c][c])[c][c])=O;247.0953:[c]1[c]c2[c][c][c][c]c2nc1[C]=[C]C(c([c][c])[c][c])=O;248.0996:[c]1[c]c2[c]c([c][c]c2nc1[C]=[C][C]c([c])[c][c])O[C];256.0763:[c]1[c]c2[c][c][c][c]c2nc1[C]=[C]C(c3[c][c][c][c][c]3)=O;274.0867:[c]1[c]c2[c][c][c][c]c2nc1[C]=[C]C(c3[c][c]c([c][c]3)[O])=O;275.0898:[c]1[c]c2[c][c][c][c]c2nc1[C]=[C]C(c3[c][c]c([c][c]3)[O])=O 305.10519334 CNP0173008 C19H15NO3 89.0388:[C7H3+H]+H+;104.0492:[C7H4N+H]+H+;116.049:[C8H5N]+H+;128.0505:[C9H4N+H]+H+;129.0573:[C9H4N+2H]+H+;130.0644:[C9H6N+H]+H+;140.0495:[C10H5N]+H+;142.0654:[C10H5N+2H]+H+;143.0741:[C10H7N+H]+H+;144.0777:[C10H7N+2H]+H+;146.0621:[C9H5NO+2H]+H+;153.0579:[C11H6N]+H+;154.065:[C11H6N+H]+H+;158.0577:[C10H8NO]+;169.0529:[C11H7NO]+;170.0613:[C11H7NO]+H+;188.0614:[C11H8NO2+H]+H+;189.0709:[C11H8NO2+2H]+H+;200.062:[C12H7NO2+2H]+H+;201.0692:[C12H9NO2+H]+H+;202.077:[C12H9NO2+2H]+H+;212.0715:[C13H10NO2]+;219.0802:[C15H8NO]+H+;220.076:[C15H8NO+H]+H+;244.077:[C17H10NO]+;245.0845:[C17H10NO]+H+;246.0914:[C17H10NO+H]+H+;247.0953:[C17H10NO+2H]+H+;248.0996:[C17H13NO]+H+;256.0763:[C18H9NO]+H+;274.0867:[C18H11NO2]+H+;275.0898:[C18H11NO2+H]+H+ UHFFFAOYSA PHTRARAQHYPZQB 380.0256108285325 89.0388_8.4;104.0492_6.5;116.049_10.0;128.0505_20.6;129.0573_28.5;130.0644_19.0;140.0495_8.7;142.0654_7.5;143.0741_47.6;144.0777_12.7;146.0621_8.7;153.0579_12.1;154.065_63.4;158.0577_8.2;169.0529_19.0;170.0613_15.5;188.0614_6.7;189.0709_17.4;200.062_13.0;201.0692_38.1;202.077_20.6;212.0715_15.5;219.0802_20.6;220.076_12.1;244.077_46.0;245.0845_69.8;246.0914_856.3;247.0953_103.1;248.0996_15.5;256.0763_7.6;274.0867_269.6;275.0898_44.4 32 54 507 507_CNP0173008 0.7575707363019523 0.4329408511463553 InChI=1S/C19H15NO3/c1-23-17-8-9-18-13(12-17)5-6-15(20-18)7-10-19(22)14-3-2-4-16(21)11-14/h2-12,21H,1H3 1685.0;1672.0;1572.0;808.0;908.0;1672.0;972.0;1172.0;1672.0;1772.0;908.0;708.0;808.0;348.0;708.0;708.0;1325.0;1772.0;908.0;1325.0;1772.0;348.0;1584.0;1684.0;1584.0;1584.0;1684.0;1784.0;1967.0;720.0;360.0;460.0 2 89.0388:[c]1[c][c][c]c([c])[c]1;104.0492:[c]1[c]c([c])c([c])n[c]1;116.049:[c]1[c]c([c])c([c][c])n[c]1;128.0505:[c]1[c]c2[c][c][c][c]c2n[c]1;129.0573:[c]1[c]c2[c][c][c][c]c2n[c]1;130.0644:[c]1[c]c([c])c([c])nc1[C]=[C];140.0495:[c]1[c]c2[c][c][c][c]c2nc1[C];142.0654:[c]1[c]c2[c][c][c][c]c2nc1[C];143.0741:[c]1[c]c([c])c([c][c])nc1[C]=[C];144.0777:[c]1[c]c([c])c([c][c])nc1[C]=[C];146.0621:[c]1[c]c2[c]c([c][c]c2n[c]1)[O];153.0579:[c]1[c]c2[c][c][c][c]c2nc1[C]=[C];154.065:[c]1[c]c2[c][c][c][c]c2nc1[C]=[C];158.0577:[c]1[c]c2[c]c([c][c]c2n[c]1)O[C];169.0529:[c]1[c]c2[c]c([c][c]c2nc1[C]=[C])[O];170.0613:[c]1[c]c2[c]c([c][c]c2nc1[C]=[C])[O];188.0614:[c]1[c][c]c([c]c1C([C]=[C]c([c])[n])=O)[O];189.0709:[c]1[c]c([c][c]c1n[c][C]=[C][C]=O)O[C];200.062:[c]1[c]c2[c]c([c][c]c2nc1[C]=[C][C]=O)[O];201.0692:[c]1[c][c]c([c]c1C([C]=[C]c([c][c])[n])=O)[O];202.077:[c]1[c]c([c][c]c1nc([c])[C]=[C][C]=O)O[C];212.0715:[c]1[c]c2[c]c([c][c]c2nc1[C]=[C][C]=O)O[C];219.0802:[c]1[c]c2[c][c][c][c]c2nc1[C]=[C]C(c([c])[c])=O;220.076:[c]1[c]c2[c][c][c][c]c2nc1[C]=[C]C(c([c])[c])=O;244.077:[c]([c][c])c([c])C([C]=[C]c1[c][c]c2[c][c][c][c]c2n1)=O;245.0845:[c]([c][c])c([c])C([C]=[C]c1[c][c]c2[c][c][c][c]c2n1)=O;246.0914:[c]([c][c])c([c])C([C]=[C]c1[c][c]c2[c][c][c][c]c2n1)=O;247.0953:[c]([c][c])c([c])C([C]=[C]c1[c][c]c2[c][c][c][c]c2n1)=O;248.0996:[c]([c])c([c])[C][C]=[C]c1[c][c]c2[c]c([c][c]c2n1)O[C];256.0763:[c]1[c][c][c][c]c1C([C]=[C]c2[c][c]c3[c][c][c][c]c3n2)=O;274.0867:[c]1[c][c]c([c]c1C([C]=[C]c2[c][c]c3[c][c][c][c]c3n2)=O)[O];275.0898:[c]1[c][c]c([c]c1C([C]=[C]c2[c][c]c3[c][c][c][c]c3n2)=O)[O] 305.10519334 CNP0309683 C19H15NO3 89.0388:[C7H3+H]+H+;104.0492:[C7H4N+H]+H+;116.049:[C8H5N]+H+;128.0505:[C9H4N+H]+H+;129.0573:[C9H4N+2H]+H+;130.0644:[C9H6N+H]+H+;140.0495:[C10H5N]+H+;142.0654:[C10H5N+2H]+H+;143.0741:[C10H7N+H]+H+;144.0777:[C10H7N+2H]+H+;146.0621:[C9H5NO+2H]+H+;153.0579:[C11H6N]+H+;154.065:[C11H6N+H]+H+;158.0577:[C10H8NO]+;169.0529:[C11H7NO]+;170.0613:[C11H7NO]+H+;188.0614:[C11H8NO2+H]+H+;189.0709:[C11H8NO2+2H]+H+;200.062:[C12H7NO2+2H]+H+;201.0692:[C12H9NO2+H]+H+;202.077:[C12H9NO2+2H]+H+;212.0715:[C13H10NO2]+;219.0802:[C15H8NO]+H+;220.076:[C15H8NO+H]+H+;244.077:[C17H10NO]+;245.0845:[C17H10NO]+H+;246.0914:[C17H10NO+H]+H+;247.0953:[C17H10NO+2H]+H+;248.0996:[C17H13NO]+H+;256.0763:[C18H9NO]+H+;274.0867:[C18H11NO2]+H+;275.0898:[C18H11NO2+H]+H+ UHFFFAOYSA MLQOZCDXMDWHLW 380.0256108285325 89.0388_8.4;104.0492_6.5;116.049_10.0;128.0505_20.6;129.0573_28.5;130.0644_19.0;140.0495_8.7;142.0654_7.5;143.0741_47.6;144.0777_12.7;146.0621_8.7;153.0579_12.1;154.065_63.4;158.0577_8.2;169.0529_19.0;170.0613_15.5;188.0614_6.7;189.0709_17.4;200.062_13.0;201.0692_38.1;202.077_20.6;212.0715_15.5;219.0802_20.6;220.076_12.1;244.077_46.0;245.0845_69.8;246.0914_856.3;247.0953_103.1;248.0996_15.5;256.0763_7.6;274.0867_269.6;275.0898_44.4 32 54 507 507_CNP0309683 0.7557909716194542 0.4094144412892088 InChI=1S/C19H15NO3/c1-11(21)10-20-17-13-7-3-4-8-14(13)18(22)16(17)12-6-2-5-9-15(12)19(20)23/h2-9,11,21H,10H2,1H3 1201.0;1596.0;1101.0;1201.0;2284.0;1449.0;1101.0;1201.0;1496.0;1596.0;753.0;653.0;653.0;2020.0;1056.0;958.0;1977.0;1058.0;696.0;1091.0;1091.0;1191.0;1291.0;1449.0;808.0;908.0 2 89.0388:[C]([C]nc=O)[O];115.0551:[c]1[c][c]c-2c([c]1)[C][c][c]2;158.0577:[c]1[c][c]c-2c([c]1)C([c]c2n[C])=O;165.0699:[c]1[c][c][c]c([c]1)c(n[C][C][O])=O;169.0529:[c]([c])[c][c]C([c]c1[c][c][c][c][c]1)=O;178.0651:[c]1[c][c]c([c][c]1)-[c][c]c2[c][c][c][c][c]2;188.0614:[c]1[c][c]c-2c([c]1)C([c]c2n[C][C][O])=O;189.0709:[c]1[c][c]c-2c([c]1)C([c]c2n[C][C][O])=O;190.0757:[c]1[c][c]c-2c([c]1)[C]c(c3[c][c][c][c][c]3)[c]2;191.0854:[c]1[c][c]c-2c([c]1)[C]c(c3[c][c][c][c][c]3)[c]2;200.062:[c]1[c][c]c-2c([c]1)C([c]c2n[C][C]([C])[O])=O;201.0692:[c]1[c][c]c-2c([c]1)C([c]c2n[C][C]([C])[O])=O;202.077:[c]1[c][c]c-2c([c]1)C([c]c2n[C][C]([C])[O])=O;205.0862:[c]([c])c1[c]-c([c]C1=O)n([C][C]([C])[O])c=O;212.0715:[c]1[c][c]c-2c([c]1)C([c]c2n([C][C][C])c=O)=O;219.0802:[c]1[c][c]c-2c([c]1)C(c(c3[c][c][c][c][c]3)c2[n])=O;219.0987:[c]1[c][c]c(c([c]1)c(n[C][C]([C])[O])=O)[c][C]=O;220.076:[c]1[c][c]c-2c([c]1)C(c(c3[c][c][c][c][c]3)c2[n])=O;229.0843:[c]1[c][c]c-2c([c]1)C([c]c2n([C][C]([C])[O])c=O)=O;244.077:[c]1[c][c]c-2c([c]1)[C]c3c4[c][c][c][c]c4c(n([C])c23)=O;245.0845:[c]1[c][c]c-2c([c]1)[C]c3c4[c][c][c][c]c4c(n([C])c23)=O;246.0914:[c]1[c][c]c-2c([c]1)[C]c3c4[c][c][c][c]c4c(n([C])c23)=O;247.0953:[c]1[c][c]c-2c([c]1)[C]c3c4[c][c][c][c]c4c(n([C])c23)=O;248.0996:[c]1[c][c]c([c][c]1)-c([c]c2[c][c][c][c][c]2)n[C][C]([C])[O];274.0867:[c]1[c][c]c-2c([c]1)C(c3c4[c][c][c][c]c4c(n([C][C])c23)=O)=O;275.0898:[c]1[c][c]c-2c([c]1)C(c3c4[c][c][c][c]c4c(n([C][C])c23)=O)=O 305.10519334 CNP0364154 C19H15NO3 89.0388:[C3H4NO2+2H]+H+;115.0551:[C9H4+2H]+H+;158.0577:[C10H6NO+H]+H+;165.0699:[C9H8NO2+2H]+H+;169.0529:[C12H7O+H]+H+;178.0651:[C14H8+H]+H+;188.0614:[C11H8NO2+H]+H+;189.0709:[C11H8NO2+2H]+H+;190.0757:[C15H8+H]+H+;191.0854:[C15H8+2H]+H+;200.062:[C12H11NO2-H]+;201.0692:[C12H11NO2]+;202.077:[C12H11NO2]+H+;205.0862:[C11H9NO3+H]+H+;212.0715:[C13H9NO2]+H+;219.0802:[C15H8NO]+H+;219.0987:[C12H11NO3+H]+H+;220.076:[C15H8NO+H]+H+;229.0843:[C13H11NO3]+;244.077:[C17H10NO]+;245.0845:[C17H10NO]+H+;246.0914:[C17H10NO+H]+H+;247.0953:[C17H10NO+2H]+H+;248.0996:[C17H15NO-H]+;274.0867:[C18H10NO2+H]+H+;275.0898:[C18H10NO2+2H]+H+ UHFFFAOYSA IDNWAODDIGXQGB 359.3746645089806 89.0388_8.4;115.0551_19.0;158.0577_8.2;165.0699_12.4;169.0529_19.0;178.0651_8.1;188.0614_6.7;189.0709_17.4;190.0757_12.5;191.0854_52.3;200.062_13.0;201.0692_38.1;202.077_20.6;205.0862_10.6;212.0715_15.5;219.0802_20.6;219.0987_44.4;220.076_12.1;229.0843_14.3;244.077_46.0;245.0845_69.8;246.0914_856.3;247.0953_103.1;248.0996_15.5;274.0867_269.6;275.0898_44.4 26 54 507 507_CNP0364154 0.7827307866858282 0.4006470576568631 InChI=1S/C14H16ClN5O/c1-10-4-2-3-5-11(10)16-13-17-12(15)18-14(19-13)20-6-8-21-9-7-20/h2-5H,6-9H2,1H3,(H,16,17,18,19) 713.0;1834.0;710.0;1018.0;948.0;918.0;1330.0;1475.0;951.0;1420.0;743.0;643.0;1423.0;1731.0;1662.0;1562.0;1562.0;1125.0;1225.0;1762.0;1423.0;1562.0;1562.0;2044.0;1662.0;1562.0;1562.0;1562.0;2034.0;1762.0;1662.0;1562.0;808.0;708.0 2 104.0492:[c]1[c][c]c([C])c([c]1)[N];105.0452:[c]([c][c])[c][c]N=c[n];116.049:[c]1[c][c]c([C])c([c]1)N=[c];130.0644:[c]1[c][c]c([C])c([c]1)N=c[n];144.0777:[c]1[c][c]c([C])c([c]1)N=cn[c];146.0621:[c]1[c][c]c([C])c([c]1)N=c([n])[n];158.0577:[C][C]N([C][C])[c]nc(Cl)[n];163.0364:[C]([C][N]c(nc(Cl)[n])[n])[O];165.0699:[C]1[C]N([C][C]O1)c2n[c]n[c]n2;170.0613:[c]1[c][c]c([C])c([c]1)N=cnc([n])[N];178.0651:[C]1[C]N([C][C]O1)c2n[c]nc(=[N])n2;180.081:[C]1[C]N([C][C]O1)c2n[c]nc(=[N])n2;188.0614:[C]1[C]N([C][C]O1)[c]nc(Cl)n[c];189.0709:[C]1[C]N([C][C]O1)c(n[c]Cl)n[c];190.0757:[C]1[C]N([C][C]O1)c2n[c]nc(=N[c])n2;191.0854:[C]1[C]N([C][C]O1)c2n[c]nc(=N[c])n2;192.085:[C]1[C]N([C][C]O1)c2n[c]nc(=N[c])n2;200.062:[C][C]N([C][C])c1nc(Cl)nc(=[N])n1;201.0692:[C][C]N([C][C])c1nc(Cl)nc(=[N])n1;202.077:[C]1[C]N([C][C]O1)c2n[c]nc(=N[c][c])n2;203.0737:[C]1[C]N([C][C]O1)c(n[c]Cl)nc=[N];204.0809:[C]1[C]N([C][C]O1)c2n[c]nc(=N[c][c])n2;205.0862:[C]1[C]N([C][C]O1)c2n[c]nc(=N[c][c])n2;212.0715:[C][C]N([C][C])c1nc(Cl)nc(=N[c])n1;216.0807:[c]([c])[c]N=c1n[c]nc(n1)N2[C][C]O[C][C]2;217.0888:[c]([c])[c]N=c1n[c]nc(n1)N2[C][C]O[C][C]2;218.0946:[c]([c])[c]N=c1n[c]nc(n1)N2[C][C]O[C][C]2;219.0987:[C]1[C]N([C][C]O1)c2n[c]nc(=N[c][c][C])n2;227.0759:[C]1[C]N([C][C]O1)[c]nc(Cl)nc=N[c][c];228.081:[c]([c])[c][c]N=c1n[c]nc(n1)N2[C][C]O[C][C]2;229.0843:[c]([c])[c][c]N=c1n[c]nc(n1)N2[C][C]O[C][C]2;230.0961:[c]([c])[c][c]N=c1n[c]nc(n1)N2[C][C]O[C][C]2;274.0867:[c]1[c][c]c([C])c([c]1)N=c2nc(Cl)nc(n2)N([C])[C][C];275.0898:[c]1[c][c]c([C])c([c]1)N=c2nc(Cl)nc(n2)N([C])[C][C] 305.104337812 CNP0033653 C14H16ClN5O 104.0492:[C7H7N-H]+;105.0452:[C6H5N2]+;116.049:[C8H7N-H]+;130.0644:[C8H7N2-H]+;144.0777:[C9H7N2]+H+;146.0621:[C8H8N3]+;158.0577:[C6H8ClN3]+H+;163.0364:[C4H5ClN4O+2H]+H+;165.0699:[C7H9N4O]+;170.0613:[C9H8N4-2H]+;178.0651:[C7H9N5O-H]+;180.081:[C7H9N5O]+H+;188.0614:[C7H8ClN3O+2H]+H+;189.0709:[C7H9ClN3O+2H]+H+;190.0757:[C8H9N5O-H]+;191.0854:[C8H9N5O]+;192.085:[C8H9N5O]+H+;200.062:[C7H9ClN5+H]+H+;201.0692:[C7H9ClN5+2H]+H+;202.077:[C9H10N5O-2H]+;203.0737:[C7H9ClN4O+2H]+H+;204.0809:[C9H10N5O]+;205.0862:[C9H10N5O]+H+;212.0715:[C8H9ClN5+H]+H+;216.0807:[C10H11N5O-H]+;217.0888:[C10H11N5O]+;218.0946:[C10H11N5O]+H+;219.0987:[C10H12N5O]+H+;227.0759:[C9H9ClN4O+2H]+H+;228.081:[C11H12N5O-2H]+;229.0843:[C11H12N5O-H]+;230.0961:[C11H12N5O]+;274.0867:[C13H14ClN5-H]+;275.0898:[C13H14ClN5]+ UHFFFAOYSA UWHPSYIFZVGPCX 351.678854997293 104.0492_6.5;105.0452_6.7;116.049_10.0;130.0644_19.0;144.0777_12.7;146.0621_8.7;158.0577_8.2;163.0364_12.1;165.0699_12.4;170.0613_15.5;178.0651_8.1;180.081_7.0;188.0614_6.7;189.0709_17.4;190.0757_12.5;191.0854_52.3;192.085_7.8;200.062_13.0;201.0692_38.1;202.077_20.6;203.0737_22.2;204.0809_36.5;205.0862_10.6;212.0715_15.5;216.0807_128.4;217.0888_999.0;218.0946_269.6;219.0987_44.4;227.0759_22.2;228.081_14.3;229.0843_14.3;230.0961_15.7;274.0867_269.6;275.0898_44.4 34 54 507 507_CNP0033653 0.6761191804743318 0.3936843495540531 InChI=1S/C19H15NO3/c1-11-7-13(21)9-16-18(11)19(22)17(23-16)8-12-10-20(2)15-6-4-3-5-14(12)15/h3-10,21H,1-2H3 1068.0;1325.0;1838.0;653.0;917.0;448.0;348.0;1013.0;712.0;612.0;612.0;1932.0;808.0;1113.0;612.0;1013.0;808.0;2032.0;2132.0;2649.0;708.0;808.0;2549.0;1585.0;2044.0;2649.0;1944.0;2548.0;2648.0;1225.0;2144.0;2044.0;1944.0;1920.0;765.0;865.0 2 89.0388:c1([C])[c][c][c][c][c]1;104.0492:[c]1[c][c][c]c([c]1)n[C];115.0551:[c]1[c][c]c(c([C])[c])[c][c]1;116.049:[c]1[c][c]c2[c][c]nc2[c]1;128.0505:[c]1[c][c]c2c([C])[c]nc2[c]1;129.0573:[c]1[c][c]c2[c][c]n([C])c2[c]1;130.0644:[c]1[c][c]c2[c][c]n([C])c2[c]1;140.0495:[c]1[c][c]c2c([C]=[C])[c]nc2[c]1;142.0654:[c]1[c][c]c2c([C])[c]n([C])c2[c]1;143.0741:[c]1[c][c]c2c([C])[c]n([C])c2[c]1;144.0777:[c]1[c][c]c2c([C])[c]n([C])c2[c]1;146.0621:[c]([c])c1[c]c([C]=[C][O])[c]n1[C];154.065:[c]1[c][c]c2c([C]=[C])[c]n([C])c2[c]1;158.0577:[c]1[c][c]c2c([C]=[C][O])[c]nc2[c]1;163.0364:c1([C])[c]c([c]c2c1C([C]O2)=O)[O];169.0529:[c]1[c][c]c2c([C]=[C][C]=O)[c]nc2[c]1;170.0613:[c]1[c][c]c2c([C]=[C][O])[c]n([C])c2[c]1;188.0614:[c]([c])c1c([c])c([C]=C([C]=O)[O])[c]n1[C];189.0709:[c]([c])c1c([c])c([C]=C([C]=O)[O])[c]n1[C];190.0757:[c]([C])c1c([c])OC(=[C][c][c]n[C])C1=O;200.062:[c]1[c][c]c2c([C]=C([C]=O)[O])[c]n([C])c2[c]1;201.0692:[c]1[c][c]c2c([C]=C([C]=O)[O])[c]n([C])c2[c]1;202.077:c([C])([c])c1c([c])OC(=[C][c][c]n[C])C1=O;212.0715:c1([C])[c][c][c]c2c1C(C(=[C][c][c]n[C])O2)=O;219.0802:[c]1[c][c]c2c([C]=[C]C([c][c][c])=O)[c]n([C])c2[c]1;219.0987:[c]([C])c1c([c][c][O])OC(=[C][c][c]n[C])C1=O;220.076:[c]1[c][c]c2c([C]=[C]C([c][c][c])=O)[c]n([C])c2[c]1;227.0759:[c]([c])[c][c][C]=C1C(c2c([C])[c]c([c]c2O1)[O])=O;228.081:[c]([c])[c][c][C]=C1C(c2c([C])[c]c([c]c2O1)[O])=O;229.0843:c1([C])[c]c([c]c2c1C(C(=[C][c][c]n[C])O2)=O)[O];245.0845:[c]1[c][c]c2c([C]=[C]C(c([c][C])[c][c])=O)[c]n([C])c2[c]1;246.0914:[c]1[c][c]c2c([C]=[C]C(c([c][C])[c][c])=O)[c]n([C])c2[c]1;247.0953:[c]1[c][c]c2c([C]=[C]C(c([c][C])[c][c])=O)[c]n([C])c2[c]1;248.0996:[c]1[c][c]c2c([C]=[C]Oc([c])[c]c([C])[c])[c]n([C])c2[c]1;274.0867:[c]1[c][c]c2c([C]=C3C(c4c([C])[c][c][c]c4O3)=O)[c]nc2[c]1;275.0898:[c]1[c][c]c2c([C]=C3C(c4c([C])[c][c][c]c4O3)=O)[c]nc2[c]1 305.10519334 CNP0035119 C19H15NO3 89.0388:[C7H4]+H+;104.0492:[C7H7N-H]+;115.0551:[C9H6]+H+;116.049:[C8H5N]+H+;128.0505:[C9H6N]+;129.0573:[C9H8N-H]+;130.0644:[C9H8N]+;140.0495:[C10H6N]+;142.0654:[C10H9N-H]+;143.0741:[C10H9N]+;144.0777:[C10H9N]+H+;146.0621:[C9H7NO]+H+;154.065:[C11H9N-H]+;158.0577:[C10H6NO+H]+H+;163.0364:[C9H6O3]+H+;169.0529:[C11H6NO]+H+;170.0613:[C11H9NO-H]+;188.0614:[C11H8NO2+H]+H+;189.0709:[C11H8NO2+2H]+H+;190.0757:[C11H9NO2+2H]+H+;200.062:[C12H9NO2]+H+;201.0692:[C12H9NO2+H]+H+;202.077:[C12H10NO2+H]+H+;212.0715:[C13H9NO2]+H+;219.0802:[C15H10NO-H]+;219.0987:[C12H10NO3+2H]+H+;220.076:[C15H10NO]+;227.0759:[C14H9O3+H]+H+;228.081:[C14H9O3+2H]+H+;229.0843:[C13H11NO3]+;245.0845:[C17H13NO-2H]+;246.0914:[C17H13NO-H]+;247.0953:[C17H13NO]+;248.0996:[C17H14NO]+;274.0867:[C18H10NO2+H]+H+;275.0898:[C18H10NO2+2H]+H+ UHFFFAOYSA AIZLSLBBDPLAJG 345.5671485302665 89.0388_8.4;104.0492_6.5;115.0551_19.0;116.049_10.0;128.0505_20.6;129.0573_28.5;130.0644_19.0;140.0495_8.7;142.0654_7.5;143.0741_47.6;144.0777_12.7;146.0621_8.7;154.065_63.4;158.0577_8.2;163.0364_12.1;169.0529_19.0;170.0613_15.5;188.0614_6.7;189.0709_17.4;190.0757_12.5;200.062_13.0;201.0692_38.1;202.077_20.6;212.0715_15.5;219.0802_20.6;219.0987_44.4;220.076_12.1;227.0759_22.2;228.081_14.3;229.0843_14.3;245.0845_69.8;246.0914_856.3;247.0953_103.1;248.0996_15.5;274.0867_269.6;275.0898_44.4 36 54 507 507_CNP0035119 0.7246970814414683 0.3896087708334048 InChI=1S/C19H15NO3/c1-2-20-11-12(14-5-3-4-6-16(14)20)9-18-19(22)15-8-7-13(21)10-17(15)23-18/h3-11,21H,2H2,1H3 1573.0;1529.0;1838.0;653.0;796.0;696.0;696.0;1013.0;960.0;448.0;348.0;1932.0;1156.0;1056.0;1113.0;448.0;1013.0;1056.0;1551.0;1932.0;2032.0;2132.0;1156.0;1256.0;2032.0;808.0;2144.0;2649.0;2044.0;2649.0;1225.0;2144.0;2044.0;1944.0;1920.0;808.0;908.0 2 89.0388:[c]1[c][c]c([c])[c][c]1;104.0492:[c]1[c][c][c]c([c]1)n[c];115.0551:[c]1[c][c]c(c([C])[c])[c][c]1;116.049:[c]1[c][c]c2[c][c]nc2[c]1;128.0505:[c]1[c][c]c2[c][c]n([C])c2[c]1;129.0573:[c]1[c][c]c2[c][c]n([C])c2[c]1;130.0644:[c]1[c][c]c2[c][c]n([C])c2[c]1;140.0495:[c]1[c][c]c2c([C]=[C])[c]nc2[c]1;142.0654:[c]1[c][c]c2c([C])[c]n([C])c2[c]1;143.0741:[C]([C])n1[c][c]c2[c][c][c][c]c21;144.0777:[C]([C])n1[c][c]c2[c][c][c][c]c21;146.0621:[C]([C])n1[c]c([C]=[C][O])c([c])[c]1;153.0579:[c]1[c][c]c2c([C]=[C])[c]n([C])c2[c]1;154.065:[c]1[c][c]c2c([C]=[C])[c]n([C])c2[c]1;158.0577:[c]1[c][c]c2c([C]=[C][O])[c]nc2[c]1;163.0364:[c]1[c]c([c]c2c1C(C(=[C])O2)=O)[O];169.0529:[c]1[c][c]c2c([C]=[C][C]=O)[c]nc2[c]1;170.0613:[c]1[c][c]c2c([C]=[C][O])[c]n([C])c2[c]1;180.081:[C]([C])n1[c]c([C]=[C][C])c2[c][c][c][c]c21;188.0614:[C]([C])n1[c]c([C]=C([C]=O)[O])[c]c1[c][c];189.0709:[C]([C])n1[c]c([C]=C([C]=O)[O])[c]c1[c][c];190.0757:[C]([C])n1[c]c([C]=C([C]=O)[O])[c]c1[c][c];200.062:[c]1[c][c]c2c([C]=C([C]=O)[O])[c]n([C])c2[c]1;201.0692:[c]1[c][c]c2c([C]=C([C]=O)[O])[c]n([C])c2[c]1;202.077:[C]([C])n1[c]c([C]=C([C]=O)[O])c([c])c1[c][c];212.0715:[C]([C])n1[c]c([C]=C([C]=O)[O])c2[c][c][c][c]c21;219.0802:[C]([C])n1[c]c([C]=[C]C([c][c])=O)c2[c][c][c][c]c21;219.0987:[C]([C])n[c][c][C]=C1C(c([c])c([c][c][O])O1)=O;220.076:[C]([C])n1[c]c([C]=[C]C([c][c])=O)c2[c][c][c][c]c21;227.0759:[c]([c])[c]c([C]=C1C(c2[c][c]c([c]c2O1)[O])=O)[c];229.0843:[C]([C])n[c][c][C]=C1C(c2[c][c]c([c]c2O1)[O])=O;245.0845:[C]([C])n1[c]c([C]=[C]C(c([c])[c][c])=O)c2[c][c][c][c]c21;246.0914:[C]([C])n1[c]c([C]=[C]C(c([c])[c][c])=O)c2[c][c][c][c]c21;247.0953:[C]([C])n1[c]c([C]=[C]C(c([c])[c][c])=O)c2[c][c][c][c]c21;248.0996:[C]([C])n1[c]c([C]=[C]Oc([c])[c][c][c])c2[c][c][c][c]c21;274.0867:[c]1[c][c]c2c([C]=C3C(c4[c][c][c][c]c4O3)=O)[c]n([C])c2[c]1;275.0898:[c]1[c][c]c2c([C]=C3C(c4[c][c][c][c]c4O3)=O)[c]n([C])c2[c]1 305.10519334 CNP0127275 C19H15NO3 89.0388:[C7H4]+H+;104.0492:[C7H5N]+H+;115.0551:[C9H6]+H+;116.049:[C8H5N]+H+;128.0505:[C9H7N-H]+;129.0573:[C9H7N]+;130.0644:[C9H7N]+H+;140.0495:[C10H6N]+;142.0654:[C10H8N]+;143.0741:[C10H10N-H]+;144.0777:[C10H10N]+;146.0621:[C9H8NO]+;153.0579:[C11H8N-H]+;154.065:[C11H8N]+;158.0577:[C10H6NO+H]+H+;163.0364:[C9H5O3+H]+H+;169.0529:[C11H6NO]+H+;170.0613:[C11H8NO]+;180.081:[C13H11N-H]+;188.0614:[C11H9NO2]+H+;189.0709:[C11H9NO2+H]+H+;190.0757:[C11H9NO2+2H]+H+;200.062:[C12H8NO2+H]+H+;201.0692:[C12H8NO2+2H]+H+;202.077:[C12H10NO2+H]+H+;212.0715:[C13H11NO2-H]+;219.0802:[C15H11NO-2H]+;219.0987:[C12H10NO3+2H]+H+;220.076:[C15H11NO-H]+;227.0759:[C14H8O3+2H]+H+;229.0843:[C13H11NO3]+;245.0845:[C17H13NO-2H]+;246.0914:[C17H13NO-H]+;247.0953:[C17H13NO]+;248.0996:[C17H14NO]+;274.0867:[C18H10NO2+H]+H+;275.0898:[C18H10NO2+2H]+H+ UHFFFAOYSA ZHDFKWWRBGSMAA 341.9896984266481 89.0388_8.4;104.0492_6.5;115.0551_19.0;116.049_10.0;128.0505_20.6;129.0573_28.5;130.0644_19.0;140.0495_8.7;142.0654_7.5;143.0741_47.6;144.0777_12.7;146.0621_8.7;153.0579_12.1;154.065_63.4;158.0577_8.2;163.0364_12.1;169.0529_19.0;170.0613_15.5;180.081_7.0;188.0614_6.7;189.0709_17.4;190.0757_12.5;200.062_13.0;201.0692_38.1;202.077_20.6;212.0715_15.5;219.0802_20.6;219.0987_44.4;220.076_12.1;227.0759_22.2;229.0843_14.3;245.0845_69.8;246.0914_856.3;247.0953_103.1;248.0996_15.5;274.0867_269.6;275.0898_44.4 37 54 507 507_CNP0127275 0.7204171625414844 0.3784377630495968 InChI=1S/C19H15NO3/c1-11-7-15(21)18-16(8-11)23-17(19(18)22)9-12-10-20(2)14-6-4-3-5-13(12)14/h3-10,21H,1-2H3 1068.0;1325.0;1838.0;653.0;917.0;448.0;348.0;1013.0;712.0;612.0;612.0;1932.0;808.0;1113.0;612.0;1013.0;808.0;2032.0;2132.0;708.0;808.0;2649.0;1585.0;2044.0;1944.0;2548.0;2648.0;1225.0;2144.0;2044.0;1944.0;1920.0;765.0;865.0 2 89.0388:c1([C])[c][c][c][c][c]1;104.0492:[c]1[c][c][c]c([c]1)n[C];115.0551:[c]1[c][c]c(c([C])[c])[c][c]1;116.049:[c]1[c][c]c2[c][c]nc2[c]1;128.0505:[c]1[c][c]c2c([C])[c]nc2[c]1;129.0573:[c]1[c][c]c2[c][c]n([C])c2[c]1;130.0644:[c]1[c][c]c2[c][c]n([C])c2[c]1;140.0495:[c]1[c][c]c2c([C]=[C])[c]nc2[c]1;142.0654:[c]1[c][c]c2c([C])[c]n([C])c2[c]1;143.0741:[c]1[c][c]c2c([C])[c]n([C])c2[c]1;144.0777:[c]1[c][c]c2c([C])[c]n([C])c2[c]1;146.0621:[c]([c])c1[c]c([C]=[C][O])[c]n1[C];154.065:[c]1[c][c]c2c([C]=[C])[c]n([C])c2[c]1;158.0577:[c]1[c][c]c2c([C]=[C][O])[c]nc2[c]1;163.0364:c1([C])[c]c(c2c([c]1)O[C]C2=O)[O];169.0529:[c]1[c][c]c2c([C]=[C][C]=O)[c]nc2[c]1;170.0613:[c]1[c][c]c2c([C]=[C][O])[c]n([C])c2[c]1;188.0614:[c]([c])c1c([c])c([C]=C([C]=O)[O])[c]n1[C];189.0709:[c]([c])c1c([c])c([C]=C([C]=O)[O])[c]n1[C];200.062:[c]1[c][c]c2c([C]=C([C]=O)[O])[c]n([C])c2[c]1;201.0692:[c]1[c][c]c2c([C]=C([C]=O)[O])[c]n([C])c2[c]1;205.0862:[c]([C]=C1C(c(c([c])[O])c([c])O1)=O)[c]n[C];212.0715:c1([C])[c][c]c2c([c]1)OC(=[C][c][c]n[C])C2=O;219.0802:[c]1[c][c]c2c([C]=[C]C([c][c][c])=O)[c]n([C])c2[c]1;220.076:[c]1[c][c]c2c([C]=[C]C([c][c][c])=O)[c]n([C])c2[c]1;227.0759:[c]([c])[c][c][C]=C1C(c2c([c]c([C])[c]c2O1)[O])=O;228.081:[c]([c])[c][c][C]=C1C(c2c([c]c([C])[c]c2O1)[O])=O;229.0843:c1([C])[c]c(c2c([c]1)OC(=[C][c][c]n[C])C2=O)[O];245.0845:[c]1[c][c]c2c([C]=[C]C([c][c][c][c][C])=O)[c]n([C])c2[c]1;246.0914:[c]1[c][c]c2c([C]=[C]C([c][c][c][c][C])=O)[c]n([C])c2[c]1;247.0953:[c]1[c][c]c2c([C]=[C]C([c][c][c][c][C])=O)[c]n([C])c2[c]1;248.0996:[c]1[c][c]c2c([C]=[C]Oc([c]c([C])[c])[c])[c]n([C])c2[c]1;274.0867:[c]1[c][c]c2c([C]=C3C(c4[c][c]c([C])[c]c4O3)=O)[c]nc2[c]1;275.0898:[c]1[c][c]c2c([C]=C3C(c4[c][c]c([C])[c]c4O3)=O)[c]nc2[c]1 305.10519334 CNP0058007 C19H15NO3 89.0388:[C7H4]+H+;104.0492:[C7H7N-H]+;115.0551:[C9H6]+H+;116.049:[C8H5N]+H+;128.0505:[C9H6N]+;129.0573:[C9H8N-H]+;130.0644:[C9H8N]+;140.0495:[C10H6N]+;142.0654:[C10H9N-H]+;143.0741:[C10H9N]+;144.0777:[C10H9N]+H+;146.0621:[C9H7NO]+H+;154.065:[C11H9N-H]+;158.0577:[C10H6NO+H]+H+;163.0364:[C9H6O3]+H+;169.0529:[C11H6NO]+H+;170.0613:[C11H9NO-H]+;188.0614:[C11H8NO2+H]+H+;189.0709:[C11H8NO2+2H]+H+;200.062:[C12H9NO2]+H+;201.0692:[C12H9NO2+H]+H+;205.0862:[C11H8NO3+2H]+H+;212.0715:[C13H9NO2]+H+;219.0802:[C15H10NO-H]+;220.076:[C15H10NO]+;227.0759:[C14H9O3+H]+H+;228.081:[C14H9O3+2H]+H+;229.0843:[C13H11NO3]+;245.0845:[C17H13NO-2H]+;246.0914:[C17H13NO-H]+;247.0953:[C17H13NO]+;248.0996:[C17H14NO]+;274.0867:[C18H10NO2+H]+H+;275.0898:[C18H10NO2+2H]+H+ UHFFFAOYSA AGXZKUFPDAADJW 332.18404242220515 89.0388_8.4;104.0492_6.5;115.0551_19.0;116.049_10.0;128.0505_20.6;129.0573_28.5;130.0644_19.0;140.0495_8.7;142.0654_7.5;143.0741_47.6;144.0777_12.7;146.0621_8.7;154.065_63.4;158.0577_8.2;163.0364_12.1;169.0529_19.0;170.0613_15.5;188.0614_6.7;189.0709_17.4;200.062_13.0;201.0692_38.1;205.0862_10.6;212.0715_15.5;219.0802_20.6;220.076_12.1;227.0759_22.2;228.081_14.3;229.0843_14.3;245.0845_69.8;246.0914_856.3;247.0953_103.1;248.0996_15.5;274.0867_269.6;275.0898_44.4 34 54 507 507_CNP0058007 0.7145922895374998 0.3746770295630794 InChI=1S/C19H15NO3/c1-11-16(21)8-7-14-18(22)17(23-19(11)14)9-12-10-20(2)15-6-4-3-5-13(12)15/h3-10,21H,1-2H3 1068.0;1325.0;1838.0;653.0;917.0;448.0;348.0;1013.0;712.0;612.0;612.0;1932.0;808.0;1113.0;612.0;1013.0;808.0;2032.0;2132.0;708.0;808.0;1585.0;2044.0;1944.0;2548.0;2648.0;1225.0;2144.0;2044.0;1944.0;1920.0;765.0;865.0 2 89.0388:[c]1[c][c][c]c([C])[c]1;104.0492:[c]1[c][c][c]c([c]1)n[C];115.0551:[c]1[c][c]c(c([C])[c])[c][c]1;116.049:[c]1[c][c]c2[c][c]nc2[c]1;128.0505:[c]1[c][c]c2c([C])[c]nc2[c]1;129.0573:[c]1[c][c]c2[c][c]n([C])c2[c]1;130.0644:[c]1[c][c]c2[c][c]n([C])c2[c]1;140.0495:[c]1[c][c]c2c([C]=[C])[c]nc2[c]1;142.0654:[c]1[c][c]c2c([C])[c]n([C])c2[c]1;143.0741:[c]1[c][c]c2c([C])[c]n([C])c2[c]1;144.0777:[c]1[c][c]c2c([C])[c]n([C])c2[c]1;146.0621:[c]([c])c1[c]c([C]=[C][O])[c]n1[C];154.065:[c]1[c][c]c2c([C]=[C])[c]n([C])c2[c]1;158.0577:[c]1[c][c]c2c([C]=[C][O])[c]nc2[c]1;163.0364:[c]1[c]c2C([C]Oc2c([C])c1[O])=O;169.0529:[c]1[c][c]c2c([C]=[C][C]=O)[c]nc2[c]1;170.0613:[c]1[c][c]c2c([C]=[C][O])[c]n([C])c2[c]1;188.0614:[c]([c])c1c([c])c([C]=C([C]=O)[O])[c]n1[C];189.0709:[c]([c])c1c([c])c([C]=C([C]=O)[O])[c]n1[C];200.062:[c]1[c][c]c2c([C]=C([C]=O)[O])[c]n([C])c2[c]1;201.0692:[c]1[c][c]c2c([C]=C([C]=O)[O])[c]n([C])c2[c]1;212.0715:[c]1[c]c2C(C(=[C][c][c]n[C])Oc2c([C])[c]1)=O;219.0802:[c]1[c][c]c2c([C]=[C]C(c([c])[c])=O)[c]n([C])c2[c]1;220.076:[c]1[c][c]c2c([C]=[C]C(c([c])[c])=O)[c]n([C])c2[c]1;227.0759:[c]([c])[c][c][C]=C1C(c2[c][c]c(c([C])c2O1)[O])=O;228.081:[c]([c])[c][c][C]=C1C(c2[c][c]c(c([C])c2O1)[O])=O;229.0843:[c]1[c]c2C(C(=[C][c][c]n[C])Oc2c([C])c1[O])=O;245.0845:[c]1[c][c]c2c([C]=[C]C(c([c])[c][c][C])=O)[c]n([C])c2[c]1;246.0914:[c]1[c][c]c2c([C]=[C]C(c([c])[c][c][C])=O)[c]n([C])c2[c]1;247.0953:[c]1[c][c]c2c([C]=[C]C(c([c])[c][c][C])=O)[c]n([C])c2[c]1;248.0996:[c]1[c][c]c2c([C]=[C]Oc([c][C])[c][c][c])[c]n([C])c2[c]1;274.0867:[c]1[c][c]c2c([C]=C3C(c4[c][c][c]c([C])c4O3)=O)[c]nc2[c]1;275.0898:[c]1[c][c]c2c([C]=C3C(c4[c][c][c]c([C])c4O3)=O)[c]nc2[c]1 305.10519334 CNP0393917 C19H15NO3 89.0388:[C7H4]+H+;104.0492:[C7H7N-H]+;115.0551:[C9H6]+H+;116.049:[C8H5N]+H+;128.0505:[C9H6N]+;129.0573:[C9H8N-H]+;130.0644:[C9H8N]+;140.0495:[C10H6N]+;142.0654:[C10H9N-H]+;143.0741:[C10H9N]+;144.0777:[C10H9N]+H+;146.0621:[C9H7NO]+H+;154.065:[C11H9N-H]+;158.0577:[C10H6NO+H]+H+;163.0364:[C9H6O3]+H+;169.0529:[C11H6NO]+H+;170.0613:[C11H9NO-H]+;188.0614:[C11H8NO2+H]+H+;189.0709:[C11H8NO2+2H]+H+;200.062:[C12H9NO2]+H+;201.0692:[C12H9NO2+H]+H+;212.0715:[C13H9NO2]+H+;219.0802:[C15H10NO-H]+;220.076:[C15H10NO]+;227.0759:[C14H9O3+H]+H+;228.081:[C14H9O3+2H]+H+;229.0843:[C13H11NO3]+;245.0845:[C17H13NO-2H]+;246.0914:[C17H13NO-H]+;247.0953:[C17H13NO]+;248.0996:[C17H14NO]+;274.0867:[C18H10NO2+H]+H+;275.0898:[C18H10NO2+2H]+H+ UHFFFAOYSA ZXVZYOGISQVJTH 328.88295628863085 89.0388_8.4;104.0492_6.5;115.0551_19.0;116.049_10.0;128.0505_20.6;129.0573_28.5;130.0644_19.0;140.0495_8.7;142.0654_7.5;143.0741_47.6;144.0777_12.7;146.0621_8.7;154.065_63.4;158.0577_8.2;163.0364_12.1;169.0529_19.0;170.0613_15.5;188.0614_6.7;189.0709_17.4;200.062_13.0;201.0692_38.1;212.0715_15.5;219.0802_20.6;220.076_12.1;227.0759_22.2;228.081_14.3;229.0843_14.3;245.0845_69.8;246.0914_856.3;247.0953_103.1;248.0996_15.5;274.0867_269.6;275.0898_44.4 33 54 507 507_CNP0393917 0.7102970691969058 0.2793370412813178 InChI=1S/C17H14F3NO/c18-17(19,20)15-8-6-13(7-9-15)12-21-11-10-16(22)14-4-2-1-3-5-14/h1-11,21H,12H2 753.0;753.0;1555.0;1048.0;1160.0;932.0;896.0;796.0;789.0;889.0;989.0;1091.0;305.0;2167.0;796.0;1772.0;1672.0;2167.0;612.0;712.0;1772.0;348.0;348.0;448.0;1091.0;1291.0;1191.0;1091.0;348.0;1708.0;2167.0;2067.0 2 89.0388:[c]1[c]c([c][c][c]1)[C];104.0492:[c]1[c]c([c][c][c]1)[C][N];105.0696:[c]1[c][c][c]c([c]1)[C][C];115.0551:[c]1[c][c][c]c([c]1)[C][C]=[C];116.049:[c]1[c]c([c][c][c]1)[C][N][C];128.0505:[c]1[c][c][c][c]c1[C](F)F;129.0573:[c]1[c]c([c][c][c]1)[C][N][C]=[C];130.0644:[c]1[c]c([c][c][c]1)[C][N][C]=[C];140.0495:[c]1[c]c([c][c]c1[C](F)F)[C];142.0654:[c]1[c]c([c][c]c1[C](F)F)[C];143.0741:[c]1[c]c([c][c]c1[C](F)F)[C];144.0777:[c]1[c][c][c]c([c]1)[C][C]=[C][N][C];146.0621:[c]1[c][c][c]c([c]1)C([C]=[C][N])=O;154.065:[c]1[c][c][c]c([c]1)[C][C]=[C][N][C][c];158.0577:[c]1[c]c([c][c][c]1)[C][N][C]=[C][C]=O;169.0529:[c]1[c]c([c][c][c]1)[C][N][C]=[C]C([c])=O;170.0613:[c]1[c]c([c][c][c]1)[C][N][C]=[C]C([c])=O;180.081:[c]1[c][c][c]c([c]1)[C][C]=[C][N][C]c([c])[c];188.0614:[c]1[c]c([c][c]c1C(F)(F)F)[C][N][C];189.0709:[c]1[c]c([c][c]c1C(F)(F)F)[C][N][C];190.0757:[c]([c][c][C][N][C]=[C])c([c])C(F)(F)F;200.062:[c]1[c]c([c][c]c1C(F)(F)F)[C][N][C]=[C];201.0692:[c]1[c]c([c][c]c1C(F)(F)F)[C][N][C]=[C];202.077:[c]1[c]c([c][c]c1C(F)(F)F)[C][N][C]=[C];212.0715:[c]1[c]c([c][c]c1C(F)(F)F)[C][N][C]=[C][C];218.0946:[c]1[c][c][c]c([c]1)[C][C]=[C][N][C]c2[c][c][c][c][c]2;219.0987:[c]1[c][c][c]c([c]1)[C][C]=[C][N][C]c2[c][c][c][c][c]2;220.1024:[c]1[c][c][c]c([c]1)[C][C]=[C][N][C]c2[c][c][c][c][c]2;229.0843:[c]1[c]c([c][c]c1C(F)(F)F)[C][N][C]=[C][C]=O;248.0996:[c]([c])[c]C([C]=[C][N][C]c1[c][c]c([c][c]1)[C](F)F)=O;274.0867:[c]([c])c([c][c])[C][C]=[C][N][C]c1[c][c]c([c][c]1)C(F)(F)F;275.0898:[c]([c])c([c][c])[C][C]=[C][N][C]c1[c][c]c([c][c]1)C(F)(F)F 305.102748728 CNP0051987 C17H14F3NO 89.0388:[C7H6-H]+;104.0492:[C7H7N-H]+;105.0696:[C8H6+2H]+H+;115.0551:[C9H7]+;116.049:[C8H8N-2H]+;128.0505:[C7H4F2+H]+H+;129.0573:[C9H9N-2H]+;130.0644:[C9H9N-H]+;140.0495:[C8H6F2]+;142.0654:[C8H6F2+H]+H+;143.0741:[C8H6F2+2H]+H+;144.0777:[C10H10N]+;146.0621:[C9H8NO]+;154.065:[C11H10N-2H]+;158.0577:[C10H9NO-H]+;169.0529:[C11H9NO-2H]+;170.0613:[C11H9NO-H]+;180.081:[C13H12N-2H]+;188.0614:[C9H8F3N]+H+;189.0709:[C9H8F3N+H]+H+;190.0757:[C9H8F3N+2H]+H+;200.062:[C10H9F3N]+;201.0692:[C10H9F3N]+H+;202.077:[C10H9F3N+H]+H+;212.0715:[C11H9F3N]+;218.0946:[C16H14N-2H]+;219.0987:[C16H14N-H]+;220.1024:[C16H14N]+;229.0843:[C11H9F3NO]+H+;248.0996:[C14H11F2NO]+H+;274.0867:[C16H13F3N-2H]+;275.0898:[C16H13F3N-H]+ UHFFFAOYSA HEQDGXJTCVUNCU 245.195687722437 89.0388_8.4;104.0492_6.5;105.0696_8.1;115.0551_19.0;116.049_10.0;128.0505_20.6;129.0573_28.5;130.0644_19.0;140.0495_8.7;142.0654_7.5;143.0741_47.6;144.0777_12.7;146.0621_8.7;154.065_63.4;158.0577_8.2;169.0529_19.0;170.0613_15.5;180.081_7.0;188.0614_6.7;189.0709_17.4;190.0757_12.5;200.062_13.0;201.0692_38.1;202.077_20.6;212.0715_15.5;218.0946_269.6;219.0987_44.4;220.1024_9.2;229.0843_14.3;248.0996_15.5;274.0867_269.6;275.0898_44.4 32 54 507 507_CNP0051987 0.61168669404224 0.2431152963770701 InChI=1S/C19H15NO3/c1-10(2)19(23)20-16-11(3)8-9-14-15(16)18(22)13-7-5-4-6-12(13)17(14)21/h4-9H,1H2,2-3H3,(H,20,23) 1001.0;1309.0;1784.0;1784.0;1684.0;1920.0;1256.0;1156.0;1044.0;2284.0;2167.0;2184.0;1144.0;1244.0;1508.0;2120.0;796.0;696.0;696.0;2020.0;1056.0;1356.0;2120.0;1356.0;696.0;808.0;908.0 2 89.0388:[c]1[c]c([C])[c][c][c]1;104.0492:[c]1[c]c([C])c([c][c]1)[N];116.049:C(=[C])([C])[C]=N[c]c([C])[c];129.0573:[c][c]c([C])[c]N=[C]C(=[C])[C];130.0644:[c][c]c([C])[c]N=[C]C(=[C])[C];146.0621:[c]([c])[c][c][c]N=C(C(=[C])[C])[O];153.0579:[c]1[c]c([C])c([c][c]1)N=[C]C(=[C])[C];154.065:[c]1[c]c([C])c([c][c]1)N=[C]C(=[C])[C];158.0577:[c]1[c]c([C])c([c][c]1)N=C([C]=[C])[O];165.0699:C(=[C])([C])C(=Nc([c][C])[c][C]=O)[O];169.0529:[c]1[c][c]c2c([c]1)C([c]c([c][c])[C]2)=O;170.0613:[c]([c])c([c][c][c])C([c][c][c][c][C])=O;188.0614:[c]1[c]c([C])c([c]c1[C]=O)N=C([C]=[C])[O];189.0709:[c]1[c]c([C])c([c]c1[C]=O)N=C([C]=[C])[O];190.0757:[c]1[c]c([C])c([c]c1[C]=O)N=C([C][C])[O];191.0854:C(=[C])([C])C(=Nc([c][C])[c]c([c])[C]=O)[O];200.062:[c]1[c]c([C])c([c]c1[C]=O)N=C(C(=[C])[C])[O];201.0692:[c]1[c]c([C])c([c]c1[C]=O)N=C(C(=[C])[C])[O];202.077:[c]1[c]c([C])c([c]c1[C]=O)N=C(C(=[C])[C])[O];205.0862:C(=[C])([C])C(=Nc([c][C])c([c][C]=O)[C]=O)[O];212.0715:[c]1[c]c([C])c(c(c1[C]=O)[C]=O)N=[C]C(=[C])[C];219.0802:[c]1[c][c]c2c([c]1)C(c3c([c][c]c([C])c3[N])[C]2)=O;219.0987:C(=[C])([C])C(=Nc([c][C])c(c([c])[C]=O)[C]=O)[O];220.076:[c]1[c][c]c2c([c]1)C(c3c([c][c]c([C])c3[N])[C]2)=O;229.0843:[c]1[c]c([C])c(c(c1[C]=O)[C]=O)N=C(C(=[C])[C])[O];274.0867:[c]1[c][c]c2c([c]1)C(c3c([c][c]c([C])c3N=[C][C]=[C])C2=O)=O;275.0898:[c]1[c][c]c2c([c]1)C(c3c([c][c]c([C])c3N=[C][C]=[C])C2=O)=O 305.10519334 CNP0061384 C19H15NO3 89.0388:[C7H5]+;104.0492:[C7H5N]+H+;116.049:[C8H8N-2H]+;129.0573:[C9H9N-2H]+;130.0644:[C9H9N-H]+;146.0621:[C9H8NO]+;153.0579:[C11H9N-2H]+;154.065:[C11H9N-H]+;158.0577:[C10H8NO]+;165.0699:[C9H9NO2+H]+H+;169.0529:[C12H6O+2H]+H+;170.0613:[C12H9O]+H+;188.0614:[C11H8NO2+H]+H+;189.0709:[C11H8NO2+2H]+H+;190.0757:[C11H9NO2+2H]+H+;191.0854:[C11H10NO2+2H]+H+;200.062:[C12H11NO2-H]+;201.0692:[C12H11NO2]+;202.077:[C12H11NO2]+H+;205.0862:[C11H9NO3+H]+H+;212.0715:[C13H9NO2]+H+;219.0802:[C15H9NO]+;219.0987:[C12H10NO3+2H]+H+;220.076:[C15H9NO]+H+;229.0843:[C13H11NO3]+;274.0867:[C18H10NO2+H]+H+;275.0898:[C18H10NO2+2H]+H+ UHFFFAOYSA UBYDNMKYCBKBCP 213.4010656717248 89.0388_8.4;104.0492_6.5;116.049_10.0;129.0573_28.5;130.0644_19.0;146.0621_8.7;153.0579_12.1;154.065_63.4;158.0577_8.2;165.0699_12.4;169.0529_19.0;170.0613_15.5;188.0614_6.7;189.0709_17.4;190.0757_12.5;191.0854_52.3;200.062_13.0;201.0692_38.1;202.077_20.6;205.0862_10.6;212.0715_15.5;219.0802_20.6;219.0987_44.4;220.076_12.1;229.0843_14.3;274.0867_269.6;275.0898_44.4 27 54 507 507_CNP0061384 0.6004253571942281 0.2011707476588155 InChI=1S/C19H15NO3/c21-18(17-11-14-3-1-2-4-16(14)23-17)12-7-9-15(10-8-12)20-19(22)13-5-6-13/h1-4,7-11,13H,5-6H2,(H,20,22) 1355.0;2251.0;2167.0;1455.0;1148.0;2779.0;1048.0;2167.0;1291.0;1191.0;1355.0;1091.0;1044.0;1772.0;2067.0;1291.0;1539.0;1439.0;348.0;348.0;448.0;1355.0;1355.0;1455.0 2 89.0388:[c]1[c][c]c([c])[c][c]1;104.0492:[C]1[C][C]1[C][N]c([c])[c];130.0644:[C]1[C][C]1[C][N]c([c][c])[c][c];142.0654:[C]1[C][C]1[C][N]c2[c][c][c][c][c]2;143.0741:[C]1[C][C]1[C][N]c2[c][c][c][c][c]2;144.0777:[C]1[C][C]1[C][N]c2[c][c][c][c][c]2;146.0621:[c]1[c][c][c][c]c1[N]C([C][C])=O;165.0699:[C]1[C][C]1C([N][c][c][c][c][C]=O)=O;169.0529:[c]1[c][c]c2[c]c([C]c([c])[c])oc2[c]1;170.0613:[C]1[C][C]1C([N]c2[c][c]c([c][c]2)[C])=O;188.0614:[C]1[C][C]1C([N]c2[c][c]c([c][c]2)[C]=O)=O;189.0709:[C]1[C][C]1C([N]c2[c][c]c([c][c]2)[C]=O)=O;190.0757:[C]1[C][C]1C([N]c2[c][c]c([c][c]2)[C]=O)=O;200.062:[C]1[C][C]1C([N]c2[c][c]c([c][c]2)C([c])=O)=O;201.0692:[C]1[C][C]1C([N]c2[c][c]c([c][c]2)C([c])=O)=O;202.077:[C]1[C][C]1C([N]c2[c][c]c([c][c]2)C([c])=O)=O;205.0862:[c]1[c]c([c][c]c1[N]C([C][C])=O)C([c]o)=O;212.0715:[C]1[C][C]1C([N]c2[c][c]c([c][c]2)C([c][c])=O)=O;219.0802:[c]1[c][c]c2[c]c([C]c3[c][c]c([c][c]3)[N])oc2[c]1;219.0987:[C]1[C][C]1C([N]c([c])[c][c][c]C(c([c])o)=O)=O;220.076:[c]1[c][c]c2[c]c([C]c3[c][c]c([c][c]3)[N])oc2[c]1;229.0843:[C]1[C][C]1C([N]c2[c][c]c([c][c]2)C(c([c])o)=O)=O;274.0867:[c]1[c][c]c2[c]c([C]c3[c][c]c([c][c]3)[N]C([C][C])=O)oc2[c]1;275.0898:[c]1[c][c]c2[c]c([C]c3[c][c]c([c][c]3)[N]C([C][C])=O)oc2[c]1 305.10519334 CNP0377730 C19H15NO3 89.0388:[C7H5]+;104.0492:[C7H8N-2H]+;130.0644:[C9H10N-2H]+;142.0654:[C10H10N-2H]+;143.0741:[C10H10N-H]+;144.0777:[C10H10N]+;146.0621:[C9H8NO]+;165.0699:[C9H8NO2+2H]+H+;169.0529:[C12H7O+H]+H+;170.0613:[C11H10NO-2H]+;188.0614:[C11H10NO2]+;189.0709:[C11H10NO2]+H+;190.0757:[C11H10NO2+H]+H+;200.062:[C12H10NO2]+;201.0692:[C12H10NO2]+H+;202.077:[C12H10NO2+H]+H+;205.0862:[C11H8NO3+2H]+H+;212.0715:[C13H11NO2-H]+;219.0802:[C15H10NO-H]+;219.0987:[C12H10NO3+2H]+H+;220.076:[C15H10NO]+;229.0843:[C13H11NO3]+;274.0867:[C18H13NO2-H]+;275.0898:[C18H13NO2]+ UHFFFAOYSA BGNCMTLYMNFETG 176.5830968767373 89.0388_8.4;104.0492_6.5;130.0644_19.0;142.0654_7.5;143.0741_47.6;144.0777_12.7;146.0621_8.7;165.0699_12.4;169.0529_19.0;170.0613_15.5;188.0614_6.7;189.0709_17.4;190.0757_12.5;200.062_13.0;201.0692_38.1;202.077_20.6;205.0862_10.6;212.0715_15.5;219.0802_20.6;219.0987_44.4;220.076_12.1;229.0843_14.3;274.0867_269.6;275.0898_44.4 24 54 507 507_CNP0377730 0.5792655658169368 1.0 InChI=1S/C14H18N2O2/c17-14(18)9-4-10-15-13-8-3-6-11-5-1-2-7-12(11)16-13/h1-2,5,7H,3-4,6,8-10H2,(H,15,16)(H,17,18) 1266.0;1466.0;653.0;653.0;1572.0;1596.0;713.0;653.0;1729.0;653.0;753.0;1001.0;753.0;753.0;653.0;653.0;753.0;653.0;753.0;1309.0;753.0;653.0;653.0;653.0;2020.0;348.0;448.0;1056.0;1156.0;1639.0;2167.0 2 55.0551:[C][C][C][C];72.0802:[C][C][C][C][N];91.0542:[c]1[c][c]c([C])[c][c]1;92.0584:[c]1[c][c][c]c([c]1)[N];93.0701:[c]([c][c][c][C][C])[c];100.0758:[C]([C][C]N=[C])[C][O];103.0544:[C]([C][C][N])C(=O)[O];104.058:[c]1[c][c]c([C][C])[c][c]1;105.0438:[C]1[C][C]C(=[N])[N][c][c]1;105.0696:[c]1[c][c]c([C][C])[c][c]1;115.0535:[C]([C][C]N=[C])C(=O)[O];117.056:[c]1[c][c][c]c([c]1)[N][C]=[N];117.0698:[c]1[c][c]c([C][C][C])[c][c]1;118.0651:[c]1[c][c]c([C][C])c([c]1)[N];119.0737:[c]1[c][c]c([C][C])c([c]1)[N];120.0808:[c]1[c][c]c([C][C])c([c]1)[N];121.0842:[c]1[c][c]c([C][C])c([c]1)[N];129.0708:[C]([C][C]N=[C][N])C(=O)[O];130.0654:[C]([C][C]N=[C][N])C(=O)[O];131.0733:[c]1[c][c]c([C])c([c]1)[N][C][C];132.0812:[c]1[c][c]c([C][C][C])c([c]1)[N];141.067:[C]([C])[C]=N[C][C][C]C(=O)[O];156.0889:[C]([C])C(=N[C][C][C]C(=O)[O])[N];157.0963:[C]([C])C(=N[C][C][C]C(=O)[O])[N];167.0698:[C]([C])C(=N[C][C][C]C(=O)[O])[N][c];174.1276:[c]1[c][c]c2[C][C][C]C(=N[C])[N]c2[c]1;175.1305:[c]1[c][c]c2[C][C][C]C(=N[C])[N]c2[c]1;187.0885:[c]1[c][c][c]c([c]1)[N][C]=N[C][C][C][C]=O;202.1223:[c]1[c][c]c([C])c([c]1)[N][C]=N[C][C][C][C]=O;219.1489:[c]1[c][c]c([C])c([c]1)[N]C([C])=N[C][C][C][C][O];220.153:[C]1[C][C]C(=N[C][C][C][C][O])[N]c([c][c])c1[c] 246.136827816 CNP0223899 C14H18N2O2 55.0551:[C4H6]+H+;72.0802:[C4H7N+2H]+H+;91.0542:[C7H6]+H+;92.0584:[C6H5N]+H+;93.0701:[C7H8]+H+;100.0758:[C5H7NO+2H]+H+;103.0544:[C4H7NO2+H]+H+;104.058:[C8H8]+;105.0438:[C6H7N2-2H]+;105.0696:[C8H8]+H+;115.0535:[C5H7NO2+H]+H+;117.056:[C7H5N2]+;117.0698:[C9H10-H]+;118.0651:[C8H9N-H]+;119.0737:[C8H9N]+;120.0808:[C8H9N]+H+;121.0842:[C8H9N+H]+H+;129.0708:[C5H8N2O2]+H+;130.0654:[C5H8N2O2+H]+H+;131.0733:[C9H9N]+;132.0812:[C9H11N-H]+;141.067:[C7H11NO2]+;156.0889:[C7H12N2O2]+;157.0963:[C7H12N2O2]+H+;167.0698:[C8H12N2O2-H]+;174.1276:[C11H13N2]+H+;175.1305:[C11H13N2+H]+H+;187.0885:[C11H10N2O]+H+;202.1223:[C12H12N2O+H]+H+;219.1489:[C13H16N2O+2H]+H+;220.153:[C13H17N2O+2H]+H+ UHFFFAOYSA CWCMOJCXPIFZMG 373.6452144851619 55.0551_10.4;72.0802_74.0;91.0542_136.9;92.0584_15.0;93.0701_42.6;100.0758_50.0;103.0544_240.5;104.058_22.2;105.0438_15.9;105.0696_44.4;115.0535_11.8;117.056_7.6;117.0698_25.9;118.0651_22.2;119.0737_25.9;120.0808_999.0;121.0842_98.1;129.0708_18.5;130.0654_25.9;131.0733_7.8;132.0812_7.4;141.067_9.3;156.0889_50.0;157.0963_11.7;167.0698_9.3;174.1276_518.0;175.1305_50.0;187.0885_9.1;202.1223_74.0;219.1489_175.8;220.153_25.9 31 41 510 510_CNP0223899 0.4916727127845965 0.955544068493712 InChI=1S/C14H18N2O2/c1-14(2)9-10-5-3-4-6-11(10)13(16-14)15-8-7-12(17)18/h3-6H,7-9H2,1-2H3,(H,15,16)(H,17,18) 753.0;653.0;753.0;696.0;796.0;1877.0;1266.0;1058.0;1466.0;753.0;653.0;653.0;958.0;1001.0;1058.0;1158.0;1466.0;1529.0;2341.0;1001.0;1001.0;1001.0;1044.0;696.0;696.0;1977.0;1213.0;305.0;405.0;1013.0;1584.0;1639.0;2167.0 2 55.0551:[C]([C])([C])[C];72.0802:C([C])([C])([C])[N];73.0835:C([C])([C])([C])[N];91.0542:[c]1[c][c]c([C])[c][c]1;92.0584:[c]1[c][c]c([C])[c][c]1;93.0701:c([c])([C][C]([C])[C])[c];103.0544:[c]1[c][c]c([C])c([c]1)[C];104.058:[c]1[c][c][c]c([c]1)[C]=[N];105.0696:[c]1[c][c]c([C])c([c]1)[C];113.034:[C]([C]C(=O)[O])N=[C][N];114.0424:[C]([C]C(=O)[O])N=[C][N];115.0535:[C]([C]C(=O)[O])N=[C][N];117.056:[c]1[c][c][c]c([c]1)C(=[N])[N];117.0698:[c]1[c][c]c([C][C][C])[c][c]1;118.0651:[c]1[c][c]c([C])c([c]1)[C]=[N];119.0737:[c]1[c][c]c([C])c([c]1)[C]=[N];120.0808:[c]1[c][c]c([C])c([c]1)[C][N];121.0842:[c]1[C]C([C])([C])[N]C([c]1)=[N];129.0708:[C]([C]C(=O)[O])N=C([c])[N];130.0654:[c]1[c][c]c([C])c([c]1)[C]=N[C];131.0733:[c]1[c][c]c([C])c([c]1)[C]=N[C];132.0812:[c]1[c][c]c([C][C]([C])[N])[c][c]1;141.067:[C]([C]C(=O)[O])N=[C][N][C][C];156.0889:[C]([C]C(=O)[O])N=[C][N][C]([C])[C];157.0963:[C]([C]C(=O)[O])N=[C][N][C]([C])[C];167.0698:[C]([C]C(=O)[O])N=C([c]c([c])[C])[N];169.0457:[c]1[c][c]c([C])c([c]1)[C]=N[C][C][C]=O;174.1276:[c]1[c][c]c2[C]C([C])([C])[N]C(c2[c]1)=[N];175.1305:[c]1[c][c]c2[C]C([C])([C])[N]C(c2[c]1)=[N];187.0885:[c]1[c][c]c([C])c([c]1)C(=N[C][C][C]=O)[N];202.1223:[c]([c])c1[c][C]C([C])([C])[N]C1=N[C][C][C]=O;219.1489:[c]1[c][c][c]c([c]1)C(=N[C][C][C][O])[N][C]([C])[C];220.153:[c]([c])c1c([c])[C]C([C])([C])[N]C1=N[C][C][C][O] 246.136827816 CNP0371467 C14H18N2O2 55.0551:[C4H8-H]+;72.0802:[C4H9N]+H+;73.0835:[C4H9N+H]+H+;91.0542:[C7H6]+H+;92.0584:[C7H6+H]+H+;93.0701:[C7H9]+;103.0544:[C8H6]+H+;104.058:[C7H4N+H]+H+;105.0696:[C8H6+2H]+H+;113.034:[C4H6N2O2-H]+;114.0424:[C4H6N2O2]+;115.0535:[C4H6N2O2]+H+;117.056:[C7H5N2]+;117.0698:[C9H9]+;118.0651:[C8H6N+H]+H+;119.0737:[C8H6N+2H]+H+;120.0808:[C8H7N+2H]+H+;121.0842:[C7H9N2]+;129.0708:[C5H6N2O2+2H]+H+;130.0654:[C9H8N]+;131.0733:[C9H8N]+H+;132.0812:[C9H10N]+;141.067:[C6H9N2O2]+;156.0889:[C7H12N2O2]+;157.0963:[C7H12N2O2]+H+;167.0698:[C8H9N2O2+H]+H+;169.0457:[C11H9NO-2H]+;174.1276:[C11H13N2]+H+;175.1305:[C11H13N2+H]+H+;187.0885:[C11H10N2O]+H+;202.1223:[C12H14N2O]+;219.1489:[C13H16N2O+2H]+H+;220.153:[C13H17N2O+2H]+H+ UHFFFAOYSA KHJUAUGETKHIEI 357.03446842235724 55.0551_10.4;72.0802_74.0;73.0835_13.7;91.0542_136.9;92.0584_15.0;93.0701_42.6;103.0544_240.5;104.058_22.2;105.0696_44.4;113.034_88.8;114.0424_8.1;115.0535_11.8;117.056_7.6;117.0698_25.9;118.0651_22.2;119.0737_25.9;120.0808_999.0;121.0842_98.1;129.0708_18.5;130.0654_25.9;131.0733_7.8;132.0812_7.4;141.067_9.3;156.0889_50.0;157.0963_11.7;167.0698_9.3;169.0457_8.1;174.1276_518.0;175.1305_50.0;187.0885_9.1;202.1223_74.0;219.1489_175.8;220.153_25.9 33 41 510 510_CNP0371467 0.47444278283785096 0.9552119643304812 InChI=1S/C14H18N2O2/c1-9(13(17)18)15-12-11-7-5-4-6-10(11)8-14(2,3)16-12/h4-7,9H,8H2,1-3H3,(H,15,16)(H,17,18) 753.0;653.0;753.0;696.0;796.0;1877.0;1266.0;1058.0;1466.0;753.0;653.0;653.0;958.0;1001.0;1058.0;1158.0;1466.0;1529.0;2341.0;1001.0;1101.0;1001.0;1044.0;696.0;696.0;1977.0;1213.0;305.0;405.0;1013.0;1584.0;1639.0;2167.0 2 55.0551:[C]([C])([C])[C];72.0802:C([C])([C])([C])[N];73.0835:C([C])([C])([C])[N];91.0542:[c]1[c][c]c([C])[c][c]1;92.0584:[c]1[c][c]c([C])[c][c]1;93.0701:c([c])([C][C]([C])[C])[c];103.0544:[c]1[c][c]c([C])c([c]1)[C];104.058:[c]1[c][c][c]c([c]1)[C]=[N];105.0696:[c]1[c][c]c([C])c([c]1)[C];113.034:[C]([C])(C(=O)[O])N=[C][N];114.0424:[C]([C])(C(=O)[O])N=[C][N];115.0535:[C]([C])(C(=O)[O])N=[C][N];117.056:[c]1[c][c][c]c([c]1)C(=[N])[N];117.0698:[c]1[c][c]c([C][C][C])[c][c]1;118.0651:[c]1[c][c]c([C])c([c]1)[C]=[N];119.0737:[c]1[c][c]c([C])c([c]1)[C]=[N];120.0808:[c]1[c][c]c([C])c([c]1)[C][N];121.0842:[c]1[C]C([C])([C])[N]C([c]1)=[N];129.0708:[C]([C])(C(=O)[O])N=C([c])[N];130.0654:[c]1[c][c][c]c([c]1)[C]=N[C][C];131.0733:[c]1[c][c][c]c([c]1)[C]=N[C][C];132.0812:[c]1[c][c]c([C][C]([C])[N])[c][c]1;141.067:C([C]N=[C][N][C]([C])[C])(=O)[O];156.0889:[C]([C])(C(=O)[O])N=[C][N][C]([C])[C];157.0963:[C]([C])(C(=O)[O])N=[C][N][C]([C])[C];167.0698:[C]([C])(C(=O)[O])N=C([c]c([c])[C])[N];169.0457:[c]1[c][c]c([C])c([c]1)[C]=N[C]([C])[C]=O;174.1276:[c]1[c][c]c2[C]C([C])([C])[N]C(c2[c]1)=[N];175.1305:[c]1[c][c]c2[C]C([C])([C])[N]C(c2[c]1)=[N];187.0885:[c]1[c][c]c([C])c([c]1)C(=N[C]([C])[C]=O)[N];202.1223:[c]([c])c1[c][C]C([C])([C])[N]C1=N[C]([C])[C]=O;219.1489:[c]1[c][c][c]c([c]1)C(=N[C]([C])[C][O])[N][C]([C])[C];220.153:[c]([c])c1c([c])[C]C([C])([C])[N]C1=N[C]([C])[C][O] 246.136827816 CNP0374367 C14H18N2O2 55.0551:[C4H8-H]+;72.0802:[C4H9N]+H+;73.0835:[C4H9N+H]+H+;91.0542:[C7H6]+H+;92.0584:[C7H6+H]+H+;93.0701:[C7H9]+;103.0544:[C8H6]+H+;104.058:[C7H4N+H]+H+;105.0696:[C8H6+2H]+H+;113.034:[C4H6N2O2-H]+;114.0424:[C4H6N2O2]+;115.0535:[C4H6N2O2]+H+;117.056:[C7H5N2]+;117.0698:[C9H9]+;118.0651:[C8H6N+H]+H+;119.0737:[C8H6N+2H]+H+;120.0808:[C8H7N+2H]+H+;121.0842:[C7H9N2]+;129.0708:[C5H6N2O2+2H]+H+;130.0654:[C9H7N]+H+;131.0733:[C9H7N+H]+H+;132.0812:[C9H10N]+;141.067:[C6H9N2O2]+;156.0889:[C7H12N2O2]+;157.0963:[C7H12N2O2]+H+;167.0698:[C8H9N2O2+H]+H+;169.0457:[C11H9NO-2H]+;174.1276:[C11H13N2]+H+;175.1305:[C11H13N2+H]+H+;187.0885:[C11H10N2O]+H+;202.1223:[C12H14N2O]+;219.1489:[C13H16N2O+2H]+H+;220.153:[C13H17N2O+2H]+H+ UHFFFAOYSA ZVYICXMIPNSFIA 356.9103792910554 55.0551_10.4;72.0802_74.0;73.0835_13.7;91.0542_136.9;92.0584_15.0;93.0701_42.6;103.0544_240.5;104.058_22.2;105.0696_44.4;113.034_88.8;114.0424_8.1;115.0535_11.8;117.056_7.6;117.0698_25.9;118.0651_22.2;119.0737_25.9;120.0808_999.0;121.0842_98.1;129.0708_18.5;130.0654_25.9;131.0733_7.8;132.0812_7.4;141.067_9.3;156.0889_50.0;157.0963_11.7;167.0698_9.3;169.0457_8.1;174.1276_518.0;175.1305_50.0;187.0885_9.1;202.1223_74.0;219.1489_175.8;220.153_25.9 33 41 510 510_CNP0374367 0.4712037940044226 0.9274397303775016 InChI=1S/C14H18N2O2/c1-10-3-4-11-8-15(2)6-5-12-9-18-14(17)16(12)13(11)7-10/h3-4,7,12H,5-6,8-9H2,1-2H3 1324.0;696.0;796.0;653.0;753.0;1877.0;1530.0;710.0;610.0;610.0;710.0;1015.0;915.0;915.0;1015.0;1115.0;1015.0;1115.0;1058.0;710.0;710.0;1361.0;653.0;653.0;1629.0;958.0;1058.0;1373.0;1013.0;665.0;765.0 2 55.0551:c([C])([c])[c];72.0802:[C]([C])N([C])[C];73.0835:[C]([C])N([C])[C];91.0542:[c]1[c]c([C])[c][c][c]1;92.0584:[c]1[c]c([C])[c][c][c]1;93.0701:[c]([c]c([C])[c])[c][C];100.0758:[C][C][C]([C])[N][C]=O;103.0544:[c]1[c]c([C])[c][c]c1[C];104.058:[c]1[c]c([C])[c][c]c1[C];105.0696:[c]1[c]c([C])[c][c]c1[C];115.0535:[C][C][C]1[C]OC([N]1)=O;117.056:[c]1[c]c([C])[c][c]c1[C][N];118.0651:[c]1[c]c([C])[c][c]c1[C][N];119.0737:[c]1[c]c([C])[c][c]c1[C][N];120.0808:[c]1[c]c([C])[c][c]c1[C][N];121.0842:[c]1[c]c([C])[c][c]c1[C][N];129.0708:[C]([C][C]1[C]OC([N]1)=O)[N];130.0654:[C]([C][C]1[C]OC([N]1)=O)[N];131.0733:[c]1[c]c([C])[c][c]c1[C][N][C];132.0812:[c]1[c]c([C])[c][c]c1[C][N][C];141.067:[C]([C][C]1[C]OC([N]1)=O)[N][C];148.0757:[c]1[c]c([C])[c]c([c]1)[N][C][C][O];156.0889:[C]([C][C]1[C]OC([N]1)=O)N([C])[C];157.0963:[C]([C][C]1[C]OC([N]1)=O)N([C])[C];167.0698:[C]1[C][C]2[C]OC(N2[c][c][C][N]1)=O;174.1276:[c]1[c]c([C])[c]c2c1[C][N][C][C][C][N]2;175.1305:[c]1[c]c([C])[c]c2c1[C][N][C][C][C][N]2;187.0885:[c]1[c]c([C])[c]c(c1[C])N([C]([C])[C])[C]=O;202.1223:[c]1[c]c([C])[c]c2c1[C][N][C][C][C]N2[C]=O;219.1489:[c]1[c]c([C])[c]c2c1[C]N([C])[C][C][C]([C][O])[N]2;220.153:[c]1[c]c([C])[c]c2c1[C]N([C])[C][C][C]([C][O])[N]2 246.136827816 CNP0186932 C14H18N2O2 55.0551:[C4H5+H]+H+;72.0802:[C4H9N]+H+;73.0835:[C4H9N+H]+H+;91.0542:[C7H6]+H+;92.0584:[C7H6+H]+H+;93.0701:[C7H8]+H+;100.0758:[C5H7NO+2H]+H+;103.0544:[C8H8-H]+;104.058:[C8H8]+;105.0696:[C8H8]+H+;115.0535:[C5H7NO2+H]+H+;117.056:[C8H8N-H]+;118.0651:[C8H8N]+;119.0737:[C8H8N]+H+;120.0808:[C8H8N+H]+H+;121.0842:[C8H8N+2H]+H+;129.0708:[C5H7N2O2+H]+H+;130.0654:[C5H7N2O2+2H]+H+;131.0733:[C9H10N-H]+;132.0812:[C9H11N-H]+;141.067:[C6H10N2O2-H]+;148.0757:[C9H9NO]+H+;156.0889:[C7H12N2O2]+;157.0963:[C7H12N2O2]+H+;167.0698:[C8H9N2O2+H]+H+;174.1276:[C11H13N2]+H+;175.1305:[C11H13N2+H]+H+;187.0885:[C12H13NO]+;202.1223:[C12H13N2O]+H+;219.1489:[C13H18N2O]+H+;220.153:[C13H18N2O+H]+H+ UHFFFAOYSA CFBZHJZGTINRGK 346.53341697896235 55.0551_10.4;72.0802_74.0;73.0835_13.7;91.0542_136.9;92.0584_15.0;93.0701_42.6;100.0758_50.0;103.0544_240.5;104.058_22.2;105.0696_44.4;115.0535_11.8;117.056_7.6;118.0651_22.2;119.0737_25.9;120.0808_999.0;121.0842_98.1;129.0708_18.5;130.0654_25.9;131.0733_7.8;132.0812_7.4;141.067_9.3;148.0757_40.7;156.0889_50.0;157.0963_11.7;167.0698_9.3;174.1276_518.0;175.1305_50.0;187.0885_9.1;202.1223_74.0;219.1489_175.8;220.153_25.9 31 41 510 510_CNP0186932 0.4527683172516824 0.9110279324659956 InChI=1S/C14H18N2O2/c1-15-12-8-16(7-11-5-3-2-4-6-11)9-13(12)18-10-14(15)17/h2-6,12-13H,7-10H2,1H3 1729.0;305.0;305.0;405.0;1058.0;710.0;796.0;753.0;653.0;653.0;753.0;753.0;1670.0;796.0;610.0;1625.0;305.0;405.0;1529.0;970.0;1070.0;1170.0;1013.0;653.0;753.0 2 55.0551:[c]([c])[c][C];91.0542:[c]1[c][c][c]c([c]1)[C];92.0584:[c]1[c][c][c]c([c]1)[C];93.0701:[c]1[c][c][c]c([c]1)[C];100.0758:[C]1[C][N][C][C]1O[C];104.058:[c]1[c][c][c]c([c]1)[C][N];115.0535:[C]1[C]N([C])C([C]O1)=O;118.0651:[c]1[c][c][c]c([c]1)[C][N][C];119.0737:[c]1[c][c][c]c([c]1)[C][N][C];120.0808:[c]1[c][c][c]c([c]1)[C][N][C];121.0842:[c]1[c][c][c]c([c]1)[C][N][C];129.0708:[C]1([C])[C]N([C])C([C]O1)=O;131.0733:[c]([c])[c]c([c][c])[C][N][C][C];132.0812:[c]1[c][c][c]c([c]1)[C]N([C])[C];141.067:[C]1([C])[C]([C])O[C]C(N1[C])=O;148.0757:[c]([c])[c]c([c][c])[C][N][C][C][O];156.0889:[C]12[C][N][C][C]1O[C]C(N2[C])=O;157.0963:[C]12[C][N][C][C]1O[C]C(N2[C])=O;167.0698:[c][C]N1[C][C]2[C]([C]1)O[C]C([N]2)=O;174.1276:[c]1[c][c][c]c([c]1)[C]N2[C][C]([C][C]2)[N];175.1305:[c]1[c][c][c]c([c]1)[C]N2[C][C]([C][C]2)[N];187.0885:[c]1[c][c][c]c([c]1)[C]N2[C][C]([C]([C]2)[O])[N];202.1223:[c]1[c][c][c]c([c]1)[C]N2[C][C]([C][C]2)[N][C]=O;219.1489:[c]1[c][c][c]c([c]1)[C]N2[C][C]([C]([C]2)O[C])[N][C];220.153:[c]1[c][c][c]c([c]1)[C]N2[C][C]([C]([C]2)O[C])[N][C] 246.136827816 CNP0093131 C14H18N2O2 55.0551:[C4H4+2H]+H+;91.0542:[C7H7]+;92.0584:[C7H7]+H+;93.0701:[C7H7+H]+H+;100.0758:[C5H8NO+H]+H+;104.058:[C7H7N-H]+;115.0535:[C5H7NO2+H]+H+;118.0651:[C8H9N-H]+;119.0737:[C8H9N]+;120.0808:[C8H9N]+H+;121.0842:[C8H9N+H]+H+;129.0708:[C6H9NO2+H]+H+;131.0733:[C9H10N-H]+;132.0812:[C9H11N-H]+;141.067:[C7H11NO2]+;148.0757:[C9H10NO]+;156.0889:[C7H11N2O2]+H+;157.0963:[C7H11N2O2+H]+H+;167.0698:[C8H10N2O2]+H+;174.1276:[C11H13N2]+H+;175.1305:[C11H13N2+H]+H+;187.0885:[C11H13N2O-2H]+;202.1223:[C12H13N2O]+H+;219.1489:[C13H18N2O]+H+;220.153:[C13H18N2O+H]+H+ UHFFFAOYSA OGCNNZFOOAQBQZ 340.40122722823054 55.0551_10.4;91.0542_136.9;92.0584_15.0;93.0701_42.6;100.0758_50.0;104.058_22.2;115.0535_11.8;118.0651_22.2;119.0737_25.9;120.0808_999.0;121.0842_98.1;129.0708_18.5;131.0733_7.8;132.0812_7.4;141.067_9.3;148.0757_40.7;156.0889_50.0;157.0963_11.7;167.0698_9.3;174.1276_518.0;175.1305_50.0;187.0885_9.1;202.1223_74.0;219.1489_175.8;220.153_25.9 25 41 510 510_CNP0093131 0.45067497028420833 0.8922773354594694 InChI=1S/C14H18N2O2/c1-10(17)15-9-14-13-6-4-3-5-12(13)7-8-16(14)11(2)18/h3-6,14H,7-9H2,1-2H3,(H,15,17) 2077.0;1596.0;696.0;796.0;1529.0;1101.0;753.0;653.0;653.0;1158.0;1058.0;958.0;958.0;958.0;1058.0;1158.0;1101.0;753.0;653.0;653.0;753.0;1101.0;696.0;696.0;2020.0;1148.0;1248.0;405.0;405.0;1596.0;2167.0 2 55.0551:[C][C][c][c];72.0802:[C]([C])[N][C][C];91.0542:[c]1[c][c]c([C])[c][c]1;92.0584:[c]1[c][c]c([C])[c][c]1;93.0701:[c]([c][c][c][C][C])[c];100.0758:C([C])(N([C])[C][C])=O;103.0544:[c]1[c][c]c([C][C])[c][c]1;104.058:[c]1[c][c]c([C][C])[c][c]1;105.0696:[c]1[c][c]c([C][C])[c][c]1;115.0535:[c]1[c][c]c([C][C])c([c]1)[C];117.056:[c]1[c][c]c([C][C][N])[c][c]1;117.0698:[c]1[c][c]c([C][C])c([c]1)[C];118.0651:[c]1[c][c]c([C][C][N])[c][c]1;119.0737:[c]1[c][c]c([C][C][N])[c][c]1;120.0808:[c]1[c][c]c([C][C][N])[c][c]1;121.0842:[c]1[c][c]c([C][C][N])[c][c]1;129.0708:C([C])([N][C][C]N=[C][O])=O;130.0654:[c]1[c][c]c2[C][C][N][C]c2[c]1;131.0733:[c]1[c][c]c2[C][C][N][C]c2[c]1;132.0812:[c]1[c][c]c2[C][C][N][C]c2[c]1;141.067:C([C])(=N[C][C][N]C([C])=O)[O];148.0757:[c]1[c][c][c]c([c]1)[C][C]N=[C][O];156.0889:C([C])(=N[C][C]N([C])C([C])=O)[O];157.0963:C([C])(=N[C][C]N([C])C([C])=O)[O];167.0698:C([C])(=N[C][C]([c])N([C])C([C])=O)[O];174.1276:[c]1[c][c]c2[C][C]N([C][C])[C]([C])c2[c]1;175.1305:[c]1[c][c]c2[C][C]N([C][C])[C]([C])c2[c]1;187.0885:[c]1[c][c]c2[C][C]N(C([C])=O)[C]([C])c2[c]1;202.1223:[c]1[c][c]c2[C][C][N][C]([C]N=C([C])[O])c2[c]1;219.1489:[c]1[c][c]c([C])c([c]1)[C]([C]N=C([C])[O])[N][C][C];220.153:[c]([c])c1c([c])[C][C]N([C][C])[C]1[C]N=C([C])[O] 246.136827816 CNP0281166 C14H18N2O2 55.0551:[C4H4+2H]+H+;72.0802:[C4H7N+2H]+H+;91.0542:[C7H6]+H+;92.0584:[C7H6+H]+H+;93.0701:[C7H8]+H+;100.0758:[C5H8NO+H]+H+;103.0544:[C8H8-H]+;104.058:[C8H8]+;105.0696:[C8H8]+H+;115.0535:[C9H9-2H]+;117.056:[C8H8N-H]+;117.0698:[C9H9]+;118.0651:[C8H8N]+;119.0737:[C8H8N]+H+;120.0808:[C8H8N+H]+H+;121.0842:[C8H8N+2H]+H+;129.0708:[C5H7N2O2+H]+H+;130.0654:[C9H9N-H]+;131.0733:[C9H9N]+;132.0812:[C9H9N]+H+;141.067:[C6H10N2O2-H]+;148.0757:[C9H8NO+H]+H+;156.0889:[C7H12N2O2]+;157.0963:[C7H12N2O2]+H+;167.0698:[C8H12N2O2-H]+;174.1276:[C12H14N+H]+H+;175.1305:[C12H14N+2H]+H+;187.0885:[C12H14NO-H]+;202.1223:[C12H15N2O-H]+;219.1489:[C13H16N2O+2H]+H+;220.153:[C13H17N2O+2H]+H+ UHFFFAOYSA ITQJHABMRIOIRQ 333.3951563880022 55.0551_10.4;72.0802_74.0;91.0542_136.9;92.0584_15.0;93.0701_42.6;100.0758_50.0;103.0544_240.5;104.058_22.2;105.0696_44.4;115.0535_11.8;117.056_7.6;117.0698_25.9;118.0651_22.2;119.0737_25.9;120.0808_999.0;121.0842_98.1;129.0708_18.5;130.0654_25.9;131.0733_7.8;132.0812_7.4;141.067_9.3;148.0757_40.7;156.0889_50.0;157.0963_11.7;167.0698_9.3;174.1276_518.0;175.1305_50.0;187.0885_9.1;202.1223_74.0;219.1489_175.8;220.153_25.9 31 41 510 510_CNP0281166 0.4680053103222746 0.8341586544734 InChI=1S/C14H18N2O2/c1-16(2)13(14(17)18-3)8-10-9-15-12-7-5-4-6-11(10)12/h4-7,9,13,15H,8H2,1-3H3 696.0;796.0;1773.0;1225.0;808.0;753.0;1224.0;1773.0;1774.0;1674.0;448.0;348.0;348.0;448.0;1672.0;1772.0;448.0;348.0;348.0;448.0;853.0;1530.0;1630.0;665.0;753.0;853.0;1048.0;865.0;2067.0;2167.0 2 72.0802:[C]([C])N([C])[C];73.0835:[C]([C])N([C])[C];91.0542:[c]1[c][c]c([c])[c][c]1;92.0584:[c]1[c][c][c]c([c]1)[n];100.0758:[C]([C])([C]=O)N([C])[C];103.0544:C([C][N][C])(=O)O[C];104.058:[c]1[c][c][c]c([c]1)n[c];105.0696:[c]1[c][c]c([c][C])[c][c]1;113.034:[c]1[c][c]c(c([C])[c])[c][c]1;114.0424:[c]1[c][c]c(c([C])[c])[c][c]1;115.0535:C([C]N([C])[C])(=O)O[C];117.056:[c]1[c][c]c2[c][c]nc2[c]1;117.0698:C([C]N([C])[C])(=O)O[C];118.0651:[c]1[c][c]c2[c][c]nc2[c]1;119.0737:[c]([c])c1c([c])c([C])[c]n1;120.0808:[c]([c])c1c([c])c([C])[c]n1;129.0708:[C]([C])(C(=O)O[C])N([C])[C];130.0654:[c]1[c][c]c2c([C])[c]nc2[c]1;131.0733:[c]1[c][c]c2c([C])[c]nc2[c]1;132.0812:[c]1[c][c]c2c([C])[c]nc2[c]1;141.067:[c]1[c][c]c2c([C][C])[c]nc2[c]1;156.0889:[c]([C][C](C(=O)O[C])[N][C])[c][n];157.0963:[c]([C][C](C(=O)O[C])[N][C])[c][n];169.0457:[c]1[c][c]c2c([C][C][C]=O)[c]nc2[c]1;174.1276:[c]1[c][c]c2c([C][C][N][C])[c]nc2[c]1;175.1305:[c]1[c][c]c2c([C][C][N][C])[c]nc2[c]1;187.0885:[c]1[c][c]c2c([C][C][C]O[C])[c]nc2[c]1;202.1223:[c]1[c][c]c2c([C][C]([C]=O)[N][C])[c]nc2[c]1;219.1489:[c]([c])c1c([c])c([C][C]([C]O[C])N([C])[C])[c]n1;220.153:[c]([c])c1c([c])c([C][C]([C]O[C])N([C])[C])[c]n1 246.136827816 CNP0159986 C14H18N2O2 72.0802:[C4H9N]+H+;73.0835:[C4H9N+H]+H+;91.0542:[C7H4+2H]+H+;92.0584:[C6H5N]+H+;100.0758:[C5H8NO+H]+H+;103.0544:[C4H7NO2+H]+H+;104.058:[C7H6N]+;105.0696:[C8H6+2H]+H+;113.034:[C9H7-2H]+;114.0424:[C9H7-H]+;115.0535:[C5H10NO2-H]+;117.056:[C8H6N]+H+;117.0698:[C5H10NO2]+H+;118.0651:[C8H6N+H]+H+;119.0737:[C8H7N+H]+H+;120.0808:[C8H7N+2H]+H+;129.0708:[C6H12NO2-H]+;130.0654:[C9H8N]+;131.0733:[C9H8N]+H+;132.0812:[C9H8N+H]+H+;141.067:[C10H9N-2H]+;156.0889:[C7H11N2O2]+H+;157.0963:[C7H11N2O2+H]+H+;169.0457:[C11H7NO]+;174.1276:[C11H12N2+H]+H+;175.1305:[C11H12N2+2H]+H+;187.0885:[C12H12NO]+H+;202.1223:[C12H11N2O+2H]+H+;219.1489:[C13H17N2O+H]+H+;220.153:[C13H17N2O+2H]+H+ UHFFFAOYSA QFHMLRWKLHONAO 311.6793893653676 72.0802_74.0;73.0835_13.7;91.0542_136.9;92.0584_15.0;100.0758_50.0;103.0544_240.5;104.058_22.2;105.0696_44.4;113.034_88.8;114.0424_8.1;115.0535_11.8;117.056_7.6;117.0698_25.9;118.0651_22.2;119.0737_25.9;120.0808_999.0;129.0708_18.5;130.0654_25.9;131.0733_7.8;132.0812_7.4;141.067_9.3;156.0889_50.0;157.0963_11.7;169.0457_8.1;174.1276_518.0;175.1305_50.0;187.0885_9.1;202.1223_74.0;219.1489_175.8;220.153_25.9 30 41 510 510_CNP0159986 0.4486170842903833 0.7752870025783878 InChI=1S/C14H18N2O2/c17-12-4-5-15-7-9-6-10(14(12)15)8-16-11(9)2-1-3-13(16)18/h1-3,9-10,12,14,17H,4-8H2 1306.0;1013.0;1013.0;753.0;1406.0;696.0;1306.0;1306.0;653.0;696.0;753.0;1363.0;1256.0;1156.0;1056.0;1539.0;1439.0;1439.0;696.0;1406.0;1406.0 2 55.0551:[C]([C])([C])[C];91.0542:[c]([c][c])[c][C]([C])[C];92.0584:[c]([c][c])[c][C]([C])[C];93.0701:[c]([c][c])[c][C]([C])[C];100.0758:[C]1[C][C]([C]N1[C])[O];105.0438:[c]([c][c]c=O)[c][C][C];119.0737:[C]1[C][C][C]2[C][C][C][C]N12;120.0808:[C]1[C][C][C]2[C][C][C][C]N12;121.0842:[C]1[C][C][C]2[C][C][C][C]N12;130.0654:[c]1[c][c][c]n2[C][C][C][C]c12;131.0733:[c]1[c][c][c]n2[C][C][C][C]c12;132.0812:[c]1[c][c][c]n2[C][C][C][C]c12;148.0757:[c]1[c][c]c(n2[C][C][C][C]c12)=O;156.0889:[C]1[C][C]([C]([C][C]nc=O)[N]1)[O];167.0698:[C]1[C][C]([C]([C]([C])[C]nc=O)[N]1)[O];174.1276:[C]1[C][C][C]2[C]3[C][C]([C]N12)c([c])n[C]3;175.1305:[C]1[C][C][C]2[C]3[C][C]([C]N12)c([c])n[C]3;187.0885:[c]1[c][c]c(n2[C][C]3[C][C]([C][N][C]3)c12)=O;202.1223:[c]1[c][c]c(n2[C][C]3[C][C]([C]N([C])[C]3)c12)=O;219.1489:[c]([c][c])c1[C]2[C][C]([C]n1)[C]3[C]([C][C]N3[C]2)[O];220.153:[c]([c][c])c1[C]2[C][C]([C]n1)[C]3[C]([C][C]N3[C]2)[O] 246.136827816 CNP0283036 C14H18N2O2 55.0551:[C4H6]+H+;91.0542:[C7H8-H]+;92.0584:[C7H8]+;93.0701:[C7H8]+H+;100.0758:[C5H9NO]+H+;105.0438:[C7H6O-H]+;119.0737:[C8H11N-2H]+;120.0808:[C8H11N-H]+;121.0842:[C8H11N]+;130.0654:[C9H9N-H]+;131.0733:[C9H9N]+;132.0812:[C9H9N]+H+;148.0757:[C9H9NO]+H+;156.0889:[C7H10N2O2+H]+H+;167.0698:[C8H12N2O2-H]+;174.1276:[C11H14N2]+;175.1305:[C11H14N2]+H+;187.0885:[C11H12N2O-H]+;202.1223:[C12H14N2O]+;219.1489:[C13H18N2O]+H+;220.153:[C13H18N2O+H]+H+ UHFFFAOYSA XMUPBUHYLHBBMH 289.68227836596 55.0551_10.4;91.0542_136.9;92.0584_15.0;93.0701_42.6;100.0758_50.0;105.0438_15.9;119.0737_25.9;120.0808_999.0;121.0842_98.1;130.0654_25.9;131.0733_7.8;132.0812_7.4;148.0757_40.7;156.0889_50.0;167.0698_9.3;174.1276_518.0;175.1305_50.0;187.0885_9.1;202.1223_74.0;219.1489_175.8;220.153_25.9 21 41 510 510_CNP0283036 0.42344870591274514 0.773182380317455 InChI=1S/C14H18N2O2/c1-9-5-6-12-10(7-9)11(8-16(2)3)13(15-12)14(17)18-4/h5-7,15H,8H2,1-4H3 1324.0;1324.0;1225.0;1325.0;1573.0;1325.0;1773.0;1730.0;1630.0;1572.0;1530.0;1572.0;1672.0;1772.0;1572.0;1730.0;696.0;796.0;896.0;853.0;1225.0;1225.0;1629.0;665.0;753.0;853.0;1048.0;865.0;2067.0;2167.0 2 55.0551:c([C])([c])[c];72.0802:[c][C]N([C])[C];91.0542:[c]1[c]c([C])[c][c][c]1;92.0584:[c]1[c]c([C])[c][c][c]1;103.0544:[c]1[c]c([C])[c]c([c])[c]1;104.058:[c]1[c]c([C])[c][c]c1[n];105.0696:[c]1[c]c([C])[c]c([c])[c]1;114.0424:[c]1[c]c([C])[c]c([c][C])[c]1;115.0535:[c]1[c]c([C])[c]c([c][C])[c]1;117.056:[c]1[c]c([C])[c][c]c1n[c];117.0698:[c]1[c]c([C])[c]c([c][C])[c]1;118.0651:[c]1[c]c([C])[c][c]c1n[c];119.0737:[c]1[c]c([C])[c][c]c1n[c];120.0808:[c]1[c]c([C])[c][c]c1n[c];121.0842:c1([C]N([C])[C])[c][c]n[c]1;129.0708:[c]([C][N][C])[c]C(=O)O[C];130.0654:[c]1[c]c([C])[c]c2[c][c]nc12;131.0733:[c]1[c]c([C])[c]c2[c][c]nc12;132.0812:[c]1[c]c([C])[c]c2[c][c]nc12;141.067:[c]1[c]c([C])[c]c2c([C])[c]nc12;156.0889:[c]([C]N([C])[C])c(C(=O)O[C])[n];157.0963:[c]([C]N([C])[C])c(C(=O)O[C])[n];167.0698:c1([C][N][C])[c][c]nc1C(=O)O[C];169.0457:[c]1[c]c([C])[c]c2c([C])c([C]=O)nc12;174.1276:[c]1[c]c([C])[c]c2c([C][N][C])[c]nc12;175.1305:[c]1[c]c([C])[c]c2c([C][N][C])[c]nc12;187.0885:[c]1[c]c([C])[c]c2c([C])c([C]O[C])nc12;202.1223:[c]1[c]c([C])[c]c2c([C][N][C])c([C]=O)nc12;219.1489:[c]([C])[c]c1c([C]N([C])[C])c([C]O[C])nc1[c];220.153:[c]([C])[c]c1c([C]N([C])[C])c([C]O[C])nc1[c] 246.136827816 CNP0370380 C14H18N2O2 55.0551:[C4H5+H]+H+;72.0802:[C4H8N+H]+H+;91.0542:[C7H6]+H+;92.0584:[C7H6+H]+H+;103.0544:[C8H6]+H+;104.058:[C7H7N-H]+;105.0696:[C8H6+2H]+H+;114.0424:[C9H8-2H]+;115.0535:[C9H8-H]+;117.056:[C8H7N]+;117.0698:[C9H8]+H+;118.0651:[C8H7N]+H+;119.0737:[C8H7N+H]+H+;120.0808:[C8H7N+2H]+H+;121.0842:[C7H9N2]+;129.0708:[C6H8NO2+2H]+H+;130.0654:[C9H7N]+H+;131.0733:[C9H7N+H]+H+;132.0812:[C9H7N+2H]+H+;141.067:[C10H9N-2H]+;156.0889:[C7H12N2O2]+;157.0963:[C7H12N2O2]+H+;167.0698:[C8H9N2O2+H]+H+;169.0457:[C11H7NO]+;174.1276:[C11H12N2+H]+H+;175.1305:[C11H12N2+2H]+H+;187.0885:[C12H12NO]+H+;202.1223:[C12H11N2O+2H]+H+;219.1489:[C13H17N2O+H]+H+;220.153:[C13H17N2O+2H]+H+ UHFFFAOYSA YFKNTUGOXWYJIC 288.8958963298635 55.0551_10.4;72.0802_74.0;91.0542_136.9;92.0584_15.0;103.0544_240.5;104.058_22.2;105.0696_44.4;114.0424_8.1;115.0535_11.8;117.056_7.6;117.0698_25.9;118.0651_22.2;119.0737_25.9;120.0808_999.0;121.0842_98.1;129.0708_18.5;130.0654_25.9;131.0733_7.8;132.0812_7.4;141.067_9.3;156.0889_50.0;157.0963_11.7;167.0698_9.3;169.0457_8.1;174.1276_518.0;175.1305_50.0;187.0885_9.1;202.1223_74.0;219.1489_175.8;220.153_25.9 30 41 510 510_CNP0370380 0.4133895787734531 0.7545016588221632 InChI=1S/C14H18N2O2/c1-9(2)12-14(18)15-11(13(17)16-12)8-10-6-4-3-5-7-10/h3-7,9,11-12H,8H2,1-2H3,(H,15,18)(H,16,17) 753.0;1061.0;1266.0;348.0;348.0;448.0;2142.0;610.0;753.0;653.0;2342.0;653.0;696.0;796.0;896.0;1061.0;1478.0;961.0;961.0;1061.0;896.0;970.0;1070.0;1170.0;696.0;610.0;348.0;448.0;1572.0;808.0;753.0;1061.0 2 55.0551:[C]([C])([C])[C];72.0802:[C]([C])([C])[C][N];85.0398:[C]([C])(C(=[N])[O])[N];91.0542:[c]1[c][c][c]c([c]1)[C];92.0584:[c]1[c][c][c]c([c]1)[C];93.0701:[c]1[c][c][c]c([c]1)[C];95.0487:[c]([c])[c][C][C][C][O];100.0758:[C]([C])([C])[C]C(=[N])[O];103.0544:[c]1[c][c][c]c([c]1)[C][C];104.058:[c]1[c][c][c]c([c]1)[C][C];105.0438:[c]([c])c([c])[C][C][C][O];105.0696:[c]1[c][c][c]c([c]1)[C][C];113.034:C=1([C]N=C([C]N1)[O])[O];114.0424:C=1([C]N=C([C]N1)[O])[O];115.0535:C=1([C]N=C([C]N1)[O])[O];117.056:[c]1[c][c][c]c([c]1)[C][C][N];117.0698:[c]1[c][c][c]c([c]1)[C][C][C];118.0651:[c]1[c][c][c]c([c]1)[C][C][N];119.0737:[c]1[c][c][c]c([c]1)[C][C][N];120.0808:[c]1[c][c][c]c([c]1)[C][C][N];129.0708:[C]1([C])C(=N[C]C(=N1)[O])[O];130.0654:[c]1[c][c][c]c([c]1)[C][C][C]=[N];131.0733:[c]1[c][c][c]c([c]1)[C][C][C]=[N];132.0812:[c]1[c][c][c]c([c]1)[C][C][C]=[N];141.067:[C]([C])[C]1C(=N[C]C(=N1)[O])[O];148.0757:[c]1[c][c][c]c([c]1)[C][C]C(=[N])[O];156.0889:[C]([C])([C])[C]1C(=N[C]C(=N1)[O])[O];157.0963:[C]([C])([C])[C]1C(=N[C]C(=N1)[O])[O];167.0698:[C]([C])[C]1C(=N[C]([C][c])C(=N1)[O])[O];187.0885:[c]1[c][c][c]c([c]1)[C][C]2[C]=N[C]C(=N2)[O];202.1223:[c]1[c][c][c]c([c]1)[C][C]N=C([C][C]([C])[C])[O];219.1489:[c]1[c][c][c]c([c]1)[C][C]N=C([C]([C]([C])[C])[N])[O] 246.136827816 CNP0311162 C14H18N2O2 55.0551:[C4H8-H]+;72.0802:[C4H8N+H]+H+;85.0398:[C3H4N2O]+H+;91.0542:[C7H7]+;92.0584:[C7H7]+H+;93.0701:[C7H7+H]+H+;95.0487:[C6H6O]+H+;100.0758:[C5H9NO]+H+;103.0544:[C8H8-H]+;104.058:[C8H8]+;105.0438:[C7H7O-2H]+;105.0696:[C8H8]+H+;113.034:[C4H4N2O2]+H+;114.0424:[C4H4N2O2+H]+H+;115.0535:[C4H4N2O2+2H]+H+;117.056:[C8H8N-H]+;117.0698:[C9H6+2H]+H+;118.0651:[C8H8N]+;119.0737:[C8H8N]+H+;120.0808:[C8H8N+H]+H+;129.0708:[C5H6N2O2+2H]+H+;130.0654:[C9H7N]+H+;131.0733:[C9H7N+H]+H+;132.0812:[C9H7N+2H]+H+;141.067:[C6H8N2O2]+H+;148.0757:[C9H9NO]+H+;156.0889:[C7H11N2O2]+H+;157.0963:[C7H11N2O2+H]+H+;167.0698:[C8H10N2O2]+H+;187.0885:[C11H9N2O+H]+H+;202.1223:[C13H17NO-H]+;219.1489:[C13H17N2O+H]+H+ UHFFFAOYSA OQQPOHUVAQPSHJ 281.9159341400176 55.0551_10.4;72.0802_74.0;85.0398_94.4;91.0542_136.9;92.0584_15.0;93.0701_42.6;95.0487_14.4;100.0758_50.0;103.0544_240.5;104.058_22.2;105.0438_15.9;105.0696_44.4;113.034_88.8;114.0424_8.1;115.0535_11.8;117.056_7.6;117.0698_25.9;118.0651_22.2;119.0737_25.9;120.0808_999.0;129.0708_18.5;130.0654_25.9;131.0733_7.8;132.0812_7.4;141.067_9.3;148.0757_40.7;156.0889_50.0;157.0963_11.7;167.0698_9.3;187.0885_9.1;202.1223_74.0;219.1489_175.8 32 41 510 510_CNP0311162 1.0 0.7475280278442991 InChI=1S/C14H18N2O2/c1-3-4-14(17)16-10-9-13(15-16)11-5-7-12(18-2)8-6-11/h5-8H,3-4,9-10H2,1-2H3 1048.0;1411.0;1266.0;2142.0;1692.0;2242.0;908.0;511.0;1421.0;1071.0;1321.0;2142.0;1071.0;971.0;1278.0;971.0;1378.0;1071.0;1692.0;1792.0;1291.0;828.0;928.0;1028.0;511.0;908.0;1967.0;1967.0;808.0;908.0;1596.0;2167.0 2 55.0551:[C]([C])[C][C];72.0802:[C]([C])[C][C][N];85.0398:[C]([C])C([N][N])=O;91.0542:[c][c]c([c])[C][C][C];92.0584:[C][C]C(c([c])[c])=[N];93.0701:[c][c]c([c])[C][C][C];95.0487:[c]1[c][c][c][c]c1[O];100.0758:[C]([C])[C]C([N][C])=O;103.0544:[c]1[c]c([c][c][c]1)[C][C];104.058:[c]1[c]c([c][c][c]1)[C]=[N];105.0438:[c]1[c]c([c][c]c1[O])[C];105.0696:[c][c]c([c][c])[C][C][C];113.034:[c]1[c]c([c][c][c]1)C([C])=[N];114.0424:[c]1[c]c([c][c][c]1)C([C])=[N];115.0535:[c]1[c]c([c][c][c]1)[C][C][C];117.056:[c]1[c]c([c][c][c]1)C([C])=[N];117.0698:[c]1[c]c([c][c][c]1)[C][C][C];118.0651:[c]1[c]c([c][c][c]1)C([C])=[N];119.0737:[c][c]c([c][c])C([C][C])=[N];120.0808:[c][c]c([c][c])C([C][C])=[N];121.0842:[C]([C])[C][C]N1[C][C][C]=N1;130.0654:[c]1[c]c([c][c][c]1)C([C][C])=[N];131.0733:[c]1[c]c([c][c][c]1)C([C][C])=[N];132.0812:[c]1[c]c([c][c][c]1)C([C][C])=[N];148.0757:[c]1[c]c([c][c]c1O[C])C([C])=[N];169.0457:[c]1[c]c([c][c][c]1)C=2[C][C]N([C]=O)N2;174.1276:[C]([C])[C][C]N1[C][C]C(c([c])[c][c])=N1;175.1305:[C]([C])[C][C]N1[C][C]C(c([c])[c][c])=N1;187.0885:[c]1[c]c([c][c][c]1)C=2[C][C]N(C([C])=O)N2;202.1223:[C]([C])C(N1[C][C]C(c2[c][c][c][c][c]2)=N1)=O;219.1489:[C]([C])[C][C][N]N=C([C])c1[c][c]c([c][c]1)O[C];220.153:[C]([C])[C][C]N1[C][C]C([c][c][c]c([c])O[C])=N1 246.136827816 CNP0040126 C14H18N2O2 55.0551:[C4H7]+;72.0802:[C4H7N+2H]+H+;85.0398:[C3H4N2O]+H+;91.0542:[C7H7]+;92.0584:[C6H6N]+;93.0701:[C7H7+H]+H+;95.0487:[C6H4O+2H]+H+;100.0758:[C5H9NO]+H+;103.0544:[C8H5+H]+H+;104.058:[C7H3N+2H]+H+;105.0438:[C7H4O]+H+;105.0696:[C8H8]+H+;113.034:[C8H5N-2H]+;114.0424:[C8H5N-H]+;115.0535:[C9H7]+;117.056:[C8H5N+H]+H+;117.0698:[C9H7+H]+H+;118.0651:[C8H5N+2H]+H+;119.0737:[C8H8N]+H+;120.0808:[C8H8N+H]+H+;121.0842:[C7H11N2-2H]+;130.0654:[C9H7N]+H+;131.0733:[C9H7N+H]+H+;132.0812:[C9H7N+2H]+H+;148.0757:[C9H9NO]+H+;169.0457:[C10H7N2O-2H]+;174.1276:[C11H14N2]+;175.1305:[C11H14N2]+H+;187.0885:[C11H9N2O+H]+H+;202.1223:[C12H11N2O+2H]+H+;219.1489:[C13H16N2O+2H]+H+;220.153:[C13H17N2O+2H]+H+ UHFFFAOYSA GLTKSJOPNWZDLZ 279.3102702975532 55.0551_10.4;72.0802_74.0;85.0398_94.4;91.0542_136.9;92.0584_15.0;93.0701_42.6;95.0487_14.4;100.0758_50.0;103.0544_240.5;104.058_22.2;105.0438_15.9;105.0696_44.4;113.034_88.8;114.0424_8.1;115.0535_11.8;117.056_7.6;117.0698_25.9;118.0651_22.2;119.0737_25.9;120.0808_999.0;121.0842_98.1;130.0654_25.9;131.0733_7.8;132.0812_7.4;148.0757_40.7;169.0457_8.1;174.1276_518.0;175.1305_50.0;187.0885_9.1;202.1223_74.0;219.1489_175.8;220.153_25.9 32 41 510 510_CNP0040126 0.4167263227582718 0.7297123484362679 InChI=1S/C14H18N2O2/c1-4-15(2)13-9-12(17)10-7-5-6-8-11(10)14(18)16(13)3/h5-9,14,18H,4H2,1-3H3 665.0;1017.0;1596.0;1422.0;653.0;1639.0;865.0;696.0;1529.0;796.0;2341.0;1803.0;1903.0;696.0;1201.0;1013.0;1013.0;1113.0;1213.0;1001.0;1213.0;1001.0;1101.0;1629.0 2 72.0802:[C]([C])N([C])[C];73.0835:[N]([C])[C][N][C];91.0542:[c]1[c][c]c([c][c]1)[C];95.0487:[c]([c][c])[c][c][C][O];100.0758:[c]([c])[c][C]([N][C])[O];103.0544:[c]1[c][c]c([c][c]1)[C][C];104.058:[c]1[c][c]c([c][c]1)[C][C];105.0438:[c]1[c][c]c([c][c]1)[C]=O;115.0535:[C]([C]=[C]N([C])[C][O])=O;117.056:[c]1[c][c][c]c([c]1)[C][N][C];118.0651:[c]1[c][c][c]c([c]1)[C][N][C];119.0737:[c]1[c][c][c]c([c]1)[C][N][C];120.0808:[c]1[c][c][c]c([c]1)[C][N][C];141.067:[C]([C]=C([N][C])N([C])[C][O])=O;148.0757:[c]1[c][c]c(c([c]1)[C][N][C])[C]=O;156.0889:[C]([C])[N]C(=[C][C]=O)N([C])[C][O];157.0963:[C]([C])[N]C(=[C][C]=O)N([C])[C][O];167.0698:[c]1[c]C([C]=C([N][C])N([C])[C]1[O])=O;169.0457:[c]1[c][c]c2c([c]1)[C]N([C])[C]=[C]C2=O;174.1276:[C]([C])N([C])[C]=[C][C]c1[c][c][c][c][c]1;187.0885:[C]([C])N([C])[C]=[C]C(c1[c][c][c][c][c]1)=O;202.1223:[c]1[c][c]c2c([c]1)[C]N([C])C(=[C]C2=O)[N][C];219.1489:[C]([C])N([C])C(=[C])N([C])[C](c1[c][c][c][c][c]1)[O];220.153:[C]([C])N([C])C(=[C])N([C])[C](c1[c][c][c][c][c]1)[O] 246.136827816 CNP0380467 C14H18N2O2 72.0802:[C4H8N+H]+H+;73.0835:[C3H6N2+2H]+H+;91.0542:[C7H4+2H]+H+;95.0487:[C6H6O]+H+;100.0758:[C5H7NO+2H]+H+;103.0544:[C8H5+H]+H+;104.058:[C8H5+2H]+H+;105.0438:[C7H4O]+H+;115.0535:[C5H6NO2+2H]+H+;117.056:[C8H7N]+;118.0651:[C8H7N]+H+;119.0737:[C8H7N+H]+H+;120.0808:[C8H7N+2H]+H+;141.067:[C6H9N2O2]+;148.0757:[C9H7NO+2H]+H+;156.0889:[C7H11N2O2]+H+;157.0963:[C7H11N2O2+H]+H+;167.0698:[C8H9N2O2+H]+H+;169.0457:[C11H7NO]+;174.1276:[C12H13N+2H]+H+;187.0885:[C12H13NO]+;202.1223:[C12H11N2O+2H]+H+;219.1489:[C13H18N2O]+H+;220.153:[C13H18N2O+H]+H+ UHFFFAOYSA XWEJVEYSIKIMFW 272.6535269439405 72.0802_74.0;73.0835_13.7;91.0542_136.9;95.0487_14.4;100.0758_50.0;103.0544_240.5;104.058_22.2;105.0438_15.9;115.0535_11.8;117.056_7.6;118.0651_22.2;119.0737_25.9;120.0808_999.0;141.067_9.3;148.0757_40.7;156.0889_50.0;157.0963_11.7;167.0698_9.3;169.0457_8.1;174.1276_518.0;187.0885_9.1;202.1223_74.0;219.1489_175.8;220.153_25.9 24 41 510 510_CNP0380467 0.4037070588905375 0.6826258041941984 InChI=1S/C14H18N2O2/c1-14-6-7-15-13(17)12(14)16(2)11-5-4-9(18-3)8-10(11)14/h4-5,8,12H,6-7H2,1-3H3,(H,15,17) 1349.0;1549.0;1570.0;1013.0;1877.0;1549.0;1113.0;753.0;2120.0;2020.0;1920.0;1920.0;1113.0;2120.0;2020.0;1920.0;1256.0;1656.0;1156.0;1056.0;1877.0;1521.0;1213.0;1784.0;1013.0;753.0;1061.0 2 55.0551:[C]([C])([C])[C];72.0802:[C]([C])[C][N][C];85.0398:C([C][N][C])(=[N])[O];92.0584:[C]1[C][C]([C])[C][C]=N1;95.0487:[c]([c]c([c])O[C])[c];100.0758:C([C][C][C])(=N[C])[O];104.058:[c]1[c][c][c][c]c1[N][C];105.0438:[c]1[c]c([c][c][c]1)O[C];117.056:c1([c])c([c])N([C])[C][C]1[C];118.0651:c1([c])c([c])N([C])[C][C]1[C];119.0737:c1([c])c([c])N([C])[C][C]1[C];120.0808:c1([c])c([c])N([C])[C][C]1[C];121.0842:[C]1[C][C]([C])[C]([C]=N1)[N][C];130.0654:[c]([c])c1c([c])[C]([C])[C]N1[C];131.0733:[c]([c])c1c([c])[C]([C])[C]N1[C];132.0812:[c]([c])c1c([c])[C]([C])[C]N1[C];141.067:[c]1[c][c][c]c2c1N([C])[C][C]2[C];148.0757:c([c])([c][c]c([c])N([C])[C])O[C];156.0889:[c]1[c][c][c]c2c1N([C])[C]C2([C])[C];157.0963:[c]1[c][c][c]c2c1N([C])[C]C2([C])[C];167.0698:[c]([c][c]O[C])[c]N([C])[C]C(=[N])[O];169.0457:[c]1[c][c][c]c2c1N([C])[C]([C][O])[C]2[C];174.1276:[c]1[c][c][c]c2c1N([C])[C]C2([C])[C][C];175.1305:[C]1[C]C2([C])c([c])c([c])N([C])[C]2[C]=N1;187.0885:[c]1[c][c][c]c2c1N([C])[C](C(=[N])[O])[C]2[C];202.1223:[c]1[c]c([c]c2c1N([C])[C]C2([C])[C][C])O[C];219.1489:[c]1[c]c([c]c2c1N([C])[C]C2([C])[C][C][N])O[C] 246.136827816 CNP0000190 C14H18N2O2 55.0551:[C4H6]+H+;72.0802:[C4H7N+2H]+H+;85.0398:[C3H5N2O]+;92.0584:[C6H6N]+;95.0487:[C6H6O]+H+;100.0758:[C5H7NO+2H]+H+;104.058:[C7H4N+H]+H+;105.0438:[C7H6O-H]+;117.056:[C8H9N-2H]+;118.0651:[C8H9N-H]+;119.0737:[C8H9N]+;120.0808:[C8H9N]+H+;121.0842:[C7H10N2-H]+;130.0654:[C9H10N-2H]+;131.0733:[C9H10N-H]+;132.0812:[C9H10N]+;141.067:[C10H9N-2H]+;148.0757:[C9H10NO]+;156.0889:[C11H11N-H]+;157.0963:[C11H11N]+;167.0698:[C8H10N2O2]+H+;169.0457:[C11H9NO-2H]+;174.1276:[C12H13N+2H]+H+;175.1305:[C11H12N2+2H]+H+;187.0885:[C11H10N2O]+H+;202.1223:[C13H17NO-H]+;219.1489:[C13H17N2O+H]+H+ UHFFFAOYSA NRYXRUKFJJJNEL 255.0598650212474 55.0551_10.4;72.0802_74.0;85.0398_94.4;92.0584_15.0;95.0487_14.4;100.0758_50.0;104.058_22.2;105.0438_15.9;117.056_7.6;118.0651_22.2;119.0737_25.9;120.0808_999.0;121.0842_98.1;130.0654_25.9;131.0733_7.8;132.0812_7.4;141.067_9.3;148.0757_40.7;156.0889_50.0;157.0963_11.7;167.0698_9.3;169.0457_8.1;174.1276_518.0;175.1305_50.0;187.0885_9.1;202.1223_74.0;219.1489_175.8 27 41 510 510_CNP0000190 0.44055680479549514 0.6471462784433117 InChI=1S/C14H18N2O2/c1-16(2,3)13(14(17)18)8-10-9-15-12-7-5-4-6-11(10)12/h4-7,9,13H,8H2,1-3H3,(H,17,18) 696.0;796.0;1773.0;1325.0;708.0;653.0;1224.0;853.0;1774.0;448.0;753.0;448.0;348.0;1672.0;1772.0;1529.0;348.0;448.0;753.0;1530.0;1630.0;665.0;1572.0;1572.0;1784.0;1584.0;2067.0;2167.0 2 72.0802:[N+]([C])([C])([C])[C];73.0835:[N+]([C])([C])([C])[C];91.0542:[c]1[c][c]c([c])[c][c]1;92.0584:[c]1[c][c][c]c([c]1)[n-];100.0758:[C]([C][N+]([C])([C])[C])=O;103.0544:C([C][N+]([C])[C])(=O)[O];104.058:[c]1[c][c][c]c([c]1)[n-][c];105.0696:C([C][N+]([C])[C])(=O)[O];113.034:[c]1[c][c]c(c([C])[c])[c][c]1;114.0424:[c]1[c][c]c2[c][c][n-]c2[c]1;115.0535:[C]([C])(C(=O)[O])[N+]([C])[C];117.056:[c]1[c][c]c2[c][c][n-]c2[c]1;117.0698:C([C][N+]([C])([C])[C])(=O)[O];118.0651:[c]([c])c1c([c])c([C])[c][n-]1;119.0737:[c]([c])c1c([c])c([C])[c][n-]1;129.0708:[c][C][C](C(=O)[O])[N+]([C])[C];130.0654:[c]1[c][c]c2c([C])[c][n-]c2[c]1;131.0733:[c]1[c][c]c2c([C])[c][n-]c2[c]1;141.067:[c]1[c][c]c2c([C][C])[c][n-]c2[c]1;156.0889:[c]([C][C](C(=O)[O])[N+]([C])[C])[c][n-];157.0963:[c]([C][C](C(=O)[O])[N+]([C])[C])[c][n-];169.0457:[c]1[c][c]c2c([C][C][C]=O)[c][n-]c2[c]1;174.1276:[c]([c])c1[c]c([C][C][N+]([C])([C])[C])[c][n-]1;175.1305:[c]([c])c1[c]c([C][C][N+]([C])([C])[C])[c][n-]1;187.0885:c1([C][C]([C]=O)[N+]([C])([C])[C])[c][n-][c]c1[c];202.1223:[c]([c])c1[c]c([C][C]([C]=O)[N+]([C])([C])[C])[c][n-]1;219.1489:[c]([c])c1c([c])c([C][C]([C][O])[N+]([C])([C])[C])[c][n-]1;220.153:[c]([c])c1c([c])c([C][C]([C][O])[N+]([C])([C])[C])[c][n-]1 246.136827816 CNP0180835 C14H18N2O2 72.0802:[C4H9N]+H+;73.0835:[C4H9N+H]+H+;91.0542:[C7H4+2H]+H+;92.0584:[C6H4N+H]+H+;100.0758:[C5H9NO]+H+;103.0544:[C4H8NO2]+H+;104.058:[C7H5N]+H+;105.0696:[C4H8NO2+2H]+H+;113.034:[C9H7-2H]+;114.0424:[C8H5N-H]+;115.0535:[C5H10NO2-H]+;117.056:[C8H5N+H]+H+;117.0698:[C5H11NO2]+;118.0651:[C8H6N+H]+H+;119.0737:[C8H6N+2H]+H+;129.0708:[C6H10NO2]+H+;130.0654:[C9H7N]+H+;131.0733:[C9H7N+H]+H+;141.067:[C10H8N-H]+;156.0889:[C7H11N2O2]+H+;157.0963:[C7H11N2O2+H]+H+;169.0457:[C11H7NO]+;174.1276:[C11H14N2]+;175.1305:[C11H14N2]+H+;187.0885:[C11H13N2O-2H]+;202.1223:[C12H14N2O]+;219.1489:[C13H17N2O+H]+H+;220.153:[C13H17N2O+2H]+H+ UHFFFAOYSA RFNHIBOBKVVVCG 241.80311001222552 72.0802_74.0;73.0835_13.7;91.0542_136.9;92.0584_15.0;100.0758_50.0;103.0544_240.5;104.058_22.2;105.0696_44.4;113.034_88.8;114.0424_8.1;115.0535_11.8;117.056_7.6;117.0698_25.9;118.0651_22.2;119.0737_25.9;129.0708_18.5;130.0654_25.9;131.0733_7.8;141.067_9.3;156.0889_50.0;157.0963_11.7;169.0457_8.1;174.1276_518.0;175.1305_50.0;187.0885_9.1;202.1223_74.0;219.1489_175.8;220.153_25.9 28 41 510 510_CNP0180835 0.4067494659017646 0.6238289626030689 InChI=1S/C14H18N2O2/c1-16(2)14(17)13(18-3)8-10-9-15-12-7-5-4-6-11(10)12/h4-7,9,13,15H,8H2,1-3H3 1773.0;1225.0;808.0;753.0;1224.0;1773.0;1774.0;1674.0;448.0;348.0;348.0;448.0;1672.0;1772.0;448.0;348.0;348.0;448.0;808.0;1572.0;1530.0;1630.0;665.0;1048.0;865.0;2067.0;2167.0 2 91.0542:[c]1[c][c]c([c])[c][c]1;92.0584:[c]1[c][c][c]c([c]1)[n];100.0758:[C]([C])C(N([C])[C])=O;103.0544:C([C]O[C])([N][C])=O;104.058:[c]1[c][c][c]c([c]1)n[c];105.0696:[c]1[c][c]c([c][C])[c][c]1;113.034:[c]1[c][c]c(c([C])[c])[c][c]1;114.0424:[c]1[c][c]c(c([C])[c])[c][c]1;115.0535:C([C]O[C])(N([C])[C])=O;117.056:[c]1[c][c]c2[c][c]nc2[c]1;117.0698:C([C]O[C])(N([C])[C])=O;118.0651:[c]1[c][c]c2[c][c]nc2[c]1;119.0737:[c]([c])c1c([c])c([C])[c]n1;120.0808:[c]([c])c1c([c])c([C])[c]n1;129.0708:[C]([C])(C(N([C])[C])=O)O[C];130.0654:[c]1[c][c]c2c([C])[c]nc2[c]1;131.0733:[c]1[c][c]c2c([C])[c]nc2[c]1;132.0812:[c]1[c][c]c2c([C])[c]nc2[c]1;141.067:[c]1[c][c]c2c([C][C])[c]nc2[c]1;148.0757:[c]([c])c1[c]c([C][C]O[C])[c]n1;156.0889:[c]([C][C](C([N][C])=O)O[C])[c][n];157.0963:[c]([C][C](C([N][C])=O)O[C])[c][n];169.0457:[c]1[c][c]c2c([C][C][C]=O)[c]nc2[c]1;187.0885:[c]1[c][c]c2c([C][C]([C])O[C])[c]nc2[c]1;202.1223:[c]1[c][c]c2c([C][C]C([N][C])=O)[c]nc2[c]1;219.1489:[c]([c])c1c([c])c([C][C]([C]N([C])[C])O[C])[c]n1;220.153:[c]([c])c1c([c])c([C][C]([C]N([C])[C])O[C])[c]n1 246.136827816 CNP0341346 C14H18N2O2 91.0542:[C7H4+2H]+H+;92.0584:[C6H5N]+H+;100.0758:[C5H8NO+H]+H+;103.0544:[C4H7NO2+H]+H+;104.058:[C7H6N]+;105.0696:[C8H6+2H]+H+;113.034:[C9H7-2H]+;114.0424:[C9H7-H]+;115.0535:[C5H10NO2-H]+;117.056:[C8H6N]+H+;117.0698:[C5H10NO2]+H+;118.0651:[C8H6N+H]+H+;119.0737:[C8H7N+H]+H+;120.0808:[C8H7N+2H]+H+;129.0708:[C6H12NO2-H]+;130.0654:[C9H8N]+;131.0733:[C9H8N]+H+;132.0812:[C9H8N+H]+H+;141.067:[C10H8N-H]+;148.0757:[C9H10NO]+;156.0889:[C7H11N2O2]+H+;157.0963:[C7H11N2O2+H]+H+;169.0457:[C11H7NO]+;187.0885:[C12H12NO]+H+;202.1223:[C12H11N2O+2H]+H+;219.1489:[C13H17N2O+H]+H+;220.153:[C13H17N2O+2H]+H+ UHFFFAOYSA YGOZAWKQWUALON 233.0907065338797 91.0542_136.9;92.0584_15.0;100.0758_50.0;103.0544_240.5;104.058_22.2;105.0696_44.4;113.034_88.8;114.0424_8.1;115.0535_11.8;117.056_7.6;117.0698_25.9;118.0651_22.2;119.0737_25.9;120.0808_999.0;129.0708_18.5;130.0654_25.9;131.0733_7.8;132.0812_7.4;141.067_9.3;148.0757_40.7;156.0889_50.0;157.0963_11.7;169.0457_8.1;187.0885_9.1;202.1223_74.0;219.1489_175.8;220.153_25.9 27 41 510 510_CNP0341346 0.38708363716133054 0.591692420925411 InChI=1S/C14H18N2O2/c1-10(2)15-13(17)9-16-8-7-11-5-4-6-12(18-3)14(11)16/h4-8,10H,9H2,1-3H3,(H,15,17) 865.0;1684.0;1784.0;765.0;1530.0;2550.0;908.0;1572.0;1837.0;305.0;1786.0;1529.0;1325.0;765.0;665.0;865.0;1572.0;1672.0;1772.0;1685.0;808.0;908.0;405.0;1729.0 2 85.0398:C([C]n[c])(=[N])[O];91.0542:[c]([c][c])c([c][c])[c];92.0584:[c]1[c]c([c])[c]n1[C];95.0487:[c][c][c]c([c])O[C];100.0758:[C]([C])([C])N=C([C])[O];103.0544:[c]1[c][c][c][c]c1[c][c];104.058:[c]([c][c])c1[c][c]n[c]1;105.0438:[c]1[c][c]c([c][c]1)O[C];113.034:[c]1[c][c][c]c2c1[c][c]n2;114.0424:[c]1[c][c][c]c2c1[c][c]n2;117.056:[c]1[c][c][c]c2c1[c][c]n2;118.0651:[c]([c][c])c1[c][c]n([C])[c]1;119.0737:[c]([c][c])c1[c][c]n([C])[c]1;120.0808:[c]([c][c])c1[c][c]n([C])[c]1;121.0842:[c]([c])n[C][C]=N[C]([C])[C];130.0654:[c]1[c][c][c]c2c1[c][c]n2[C];131.0733:[c]1[c][c][c]c2c1[c][c]n2[C];148.0757:[c]1[c][c]c(c2c1[c][c]n2)O[C];167.0698:[c]1[c][c]c([c]O[C])n1[C]C(=[N])[O];169.0457:[c]1[c][c][c]c2c1[c][c]n2[C]C(=[N])[O];174.1276:[c]([c])c1[c][c]n([C][C]=N[C]([C])[C])[c]1;175.1305:[c]([c])c1[c][c]n([C][C]=N[C]([C])[C])[c]1;187.0885:[c]1[c][c]c(c2c1[c][c]n2[C][C]=[N])O[C];202.1223:[c]1[c][c][c]c2c1[c][c]n2[C]C(=N[C][C])[O] 246.136827816 CNP0294576 C14H18N2O2 85.0398:[C3H4N2O]+H+;91.0542:[C7H5+H]+H+;92.0584:[C6H5N]+H+;95.0487:[C6H6O]+H+;100.0758:[C5H10NO]+;103.0544:[C8H4+2H]+H+;104.058:[C7H5N]+H+;105.0438:[C7H6O-H]+;113.034:[C8H4N-H]+;114.0424:[C8H4N]+;117.056:[C8H4N+2H]+H+;118.0651:[C8H7N]+H+;119.0737:[C8H7N+H]+H+;120.0808:[C8H7N+2H]+H+;121.0842:[C7H10N2-H]+;130.0654:[C9H6N+H]+H+;131.0733:[C9H6N+2H]+H+;148.0757:[C9H8NO+H]+H+;167.0698:[C8H8N2O2+2H]+H+;169.0457:[C10H7N2O-2H]+;174.1276:[C11H12N2+H]+H+;175.1305:[C11H12N2+2H]+H+;187.0885:[C11H9N2O+H]+H+;202.1223:[C12H11N2O+2H]+H+ UHFFFAOYSA ZJBMWGPYKIRZEA 221.08304152591987 85.0398_94.4;91.0542_136.9;92.0584_15.0;95.0487_14.4;100.0758_50.0;103.0544_240.5;104.058_22.2;105.0438_15.9;113.034_88.8;114.0424_8.1;117.056_7.6;118.0651_22.2;119.0737_25.9;120.0808_999.0;121.0842_98.1;130.0654_25.9;131.0733_7.8;148.0757_40.7;167.0698_9.3;169.0457_8.1;174.1276_518.0;175.1305_50.0;187.0885_9.1;202.1223_74.0 24 41 510 510_CNP0294576 0.37444429613548863 0.5779138230560135 InChI=1S/C14H18N2O2/c1-10(17)15-7-6-12-8-11-4-5-13(18-3)9-14(11)16(12)2/h4-5,8-9H,6-7H2,1-3H3,(H,15,17) 1630.0;1730.0;1572.0;1836.0;1325.0;1572.0;1325.0;1785.0;1572.0;1572.0;1529.0;1529.0;1629.0;808.0;908.0;1529.0;808.0;853.0;665.0;665.0;1173.0;1684.0;1784.0;405.0;613.0 2 55.0551:[C][C][c][c];72.0802:[C][C][c]n[C];92.0584:[c]1[c]c([C])n([C])[c]1;95.0487:[c]([c][c][c])[c]O[C];100.0758:[C]([C][c])N=C([C])[O];104.058:[c][c]c1[c][c]n([C])[c]1;105.0438:[c]1[c][c][c][c]c1O[C];114.0424:[c]1[c]c([c])c([c][c]1)n[C];117.056:[c][c]c1[c][c]n([C])c1[c];118.0651:[c][c]c1[c]c([C])n([C])[c]1;119.0737:[C][C]c1[c]c([c])[c]n1[C];120.0808:[C][C]c1[c]c([c])[c]n1[C];121.0842:[C][C]c1[c]c([c])[c]n1[C];130.0654:[c]1[c]c2[c][c]n([C])c2[c][c]1;131.0733:[c]1[c]c2[c][c]n([C])c2[c][c]1;132.0812:[C][C]c1[c]c([c])c([c])n1[C];141.067:[c]1[c]c2[c]c([C])n([C])c2[c][c]1;148.0757:[c]1[c]c2[c][c]nc2[c]c1O[C];156.0889:[c]1[c]c2[c]c([C][C])n([C])c2[c][c]1;157.0963:[c]1[c]c2[c]c([C][C])n([C])c2[c][c]1;167.0698:[c]1[c]c2[c]c([C][C][N])n([C])c2[c][c]1;174.1276:[C]([C]c1[c]c([c])c([c])n1[C])N=[C][C];175.1305:[C]([C]c1[c]c([c])c([c])n1[C])N=[C][C];187.0885:[c]1[c]c2[c]c([C][C])n([C])c2[c]c1O[C];202.1223:[c]1[c]c2[c]c([C][C][N])n([C])c2[c]c1O[C] 246.136827816 CNP0245635 C14H18N2O2 55.0551:[C4H5+H]+H+;72.0802:[C4H7N+2H]+H+;92.0584:[C6H6N]+;95.0487:[C6H6O]+H+;100.0758:[C5H8NO+H]+H+;104.058:[C7H6N]+;105.0438:[C7H6O-H]+;114.0424:[C8H6N-2H]+;117.056:[C8H7N]+;118.0651:[C8H8N]+;119.0737:[C8H9N]+;120.0808:[C8H9N]+H+;121.0842:[C8H9N+H]+H+;130.0654:[C9H6N+H]+H+;131.0733:[C9H6N+2H]+H+;132.0812:[C9H10N]+;141.067:[C10H8N-H]+;148.0757:[C9H7NO+2H]+H+;156.0889:[C11H10N]+;157.0963:[C11H10N]+H+;167.0698:[C11H9N2-2H]+;174.1276:[C11H12N2+H]+H+;175.1305:[C11H12N2+2H]+H+;187.0885:[C12H14NO-H]+;202.1223:[C12H14N2O]+ UHFFFAOYSA QVGNDSWLFVFADB 215.93473436970405 55.0551_10.4;72.0802_74.0;92.0584_15.0;95.0487_14.4;100.0758_50.0;104.058_22.2;105.0438_15.9;114.0424_8.1;117.056_7.6;118.0651_22.2;119.0737_25.9;120.0808_999.0;121.0842_98.1;130.0654_25.9;131.0733_7.8;132.0812_7.4;141.067_9.3;148.0757_40.7;156.0889_50.0;157.0963_11.7;167.0698_9.3;174.1276_518.0;175.1305_50.0;187.0885_9.1;202.1223_74.0 25 41 510 510_CNP0245635 0.3930012218161332 0.5551482514810556 InChI=1S/C14H18N2O2/c1-9(2)7-13(18)15-12-8-11(17)14(4)6-5-10(3)16(12)14/h5-8,10H,1-4H3,(H,15,18) 348.0;1549.0;1455.0;1144.0;1860.0;696.0;1265.0;405.0;796.0;1201.0;1101.0;1001.0;1001.0;1248.0;1148.0;1048.0;305.0;1058.0 2 55.0551:C([C])([C])=[C];72.0802:[C]([C])[N][C][C];92.0584:C([C])([C])=[C][C][N][C];95.0487:[C](=[C])[C]([C])C([C])=O;100.0758:C([C])([C])=[C]C([N])=O;118.0651:[C]1=[C][C]([C])N([C]=[C])[C]1[C];119.0737:[C]1=[C][C]([C])N([C]=[C])[C]1[C];120.0808:[C]1=[C][C]([C])N([C]=[C])[C]1[C];121.0842:[C]1=[C][C]([C])N([C]=[C])[C]1[C];130.0654:[C]1=[C][C]([C])N2[C]=[C][C]C12[C];131.0733:[C]1=[C][C]([C])N2[C]=[C][C]C12[C];132.0812:[C]1=[C][C]([C])N2[C]=[C][C]C12[C];148.0757:[C]1=[C][C]([C])N2[C]=[C]C(C12[C])=O;167.0698:C([C])([C])=[C]C([N]C(=[C][C]=O)[N])=O;187.0885:[C]1=[C][C]([C])N2C(=[C][C]C12[C])[N]C([C])=O;202.1223:[C]1=[C][C]([C])N(C(=[C])[N]C([C]=[C][C])=O)[C]1[C];219.1489:[C]1=[C][C]([C])N(C(=[C])[N]C([C]=C([C])[C])=O)[C]1[C];220.153:[C]1=[C][C]([C])N(C(=[C])[N]C([C]=C([C])[C])=O)[C]1[C] 246.136827816 CNP0157013 C14H18N2O2 55.0551:[C4H7]+;72.0802:[C4H7N+2H]+H+;92.0584:[C6H8N-2H]+;95.0487:[C6H6O]+H+;100.0758:[C5H8NO+H]+H+;118.0651:[C8H10N-2H]+;119.0737:[C8H10N-H]+;120.0808:[C8H10N]+;121.0842:[C8H10N]+H+;130.0654:[C9H10N-2H]+;131.0733:[C9H10N-H]+;132.0812:[C9H10N]+;148.0757:[C9H10NO]+;167.0698:[C8H9N2O2+H]+H+;187.0885:[C11H12N2O-H]+;202.1223:[C12H15N2O-H]+;219.1489:[C13H18N2O]+H+;220.153:[C13H18N2O+H]+H+ UHFFFAOYSA ROJUVFLOAXACGZ 207.4284874957016 55.0551_10.4;72.0802_74.0;92.0584_15.0;95.0487_14.4;100.0758_50.0;118.0651_22.2;119.0737_25.9;120.0808_999.0;121.0842_98.1;130.0654_25.9;131.0733_7.8;132.0812_7.4;148.0757_40.7;167.0698_9.3;187.0885_9.1;202.1223_74.0;219.1489_175.8;220.153_25.9 18 41 510 510_CNP0157013 0.3567800739973956 0.5449768512149434 InChI=1S/C14H18N2O2/c1-9(2)15-8-11-6-10-7-12(18-3)4-5-13(10)16-14(11)17/h4-7,9,15H,8H2,1-3H3,(H,16,17) 765.0;348.0;1684.0;348.0;1784.0;865.0;1530.0;908.0;1325.0;1836.0;1673.0;1785.0;1325.0;2649.0;2549.0;1685.0;2649.0;1729.0 2 72.0802:[C]([C])([C])[N][C];73.0835:[C]([C])([C])[N][C];85.0398:[c]([C][N])c([n])[O];95.0487:[c]([c])[c]c([c])O[C];100.0758:[C]([C])[N][C][c][c][O];104.058:[c]1[c][c][c]c([c])c1[n];105.0438:[c]1[c]c([c][c][c]1)O[C];119.0737:[C]([C])([C])[N][C][c][c][c][c];120.0808:[C]([C])([C])[N][C][c][c][c][c];121.0842:[C]([C])([C])[N][C]c([c])[c][n];132.0812:[C]([C])([C])[N][C][c][c][c][c][c];148.0757:[c]([c])c1c([c]c([C])c(n1)[O])[c];169.0457:[c]1[c]c([c]c2[c]c([C])[c]nc12)O[C];174.1276:[C]([C])([C])[N][C]c1[c]c([c])c([c])n[c]1;175.1305:[C]([C])([C])[N][C]c1[c]c([c])c([c])n[c]1;187.0885:[c]1[c]c([c]c2[c]c([C][N])[c]nc12)O[C];202.1223:[c]1[c][c][c]c2[c]c([C][N][C][C])c(nc12)[O];219.1489:[c]1[c]c([c]c([c][c][C][N][C]([C])[C])c1[n])O[C] 246.136827816 CNP0380274 C14H18N2O2 72.0802:[C4H10N]+;73.0835:[C4H10N]+H+;85.0398:[C3H4N2O]+H+;95.0487:[C6H6O]+H+;100.0758:[C5H8NO+H]+H+;104.058:[C7H3N+2H]+H+;105.0438:[C7H6O-H]+;119.0737:[C8H11N-2H]+;120.0808:[C8H11N-H]+;121.0842:[C7H10N2-H]+;132.0812:[C9H12N-2H]+;148.0757:[C9H7NO+2H]+H+;169.0457:[C11H8NO-H]+;174.1276:[C11H12N2+H]+H+;175.1305:[C11H12N2+2H]+H+;187.0885:[C11H8N2O+2H]+H+;202.1223:[C12H11N2O+2H]+H+;219.1489:[C13H17N2O+H]+H+ UHFFFAOYSA QJPKYPMWWGAWCH 203.62799246165568 72.0802_74.0;73.0835_13.7;85.0398_94.4;95.0487_14.4;100.0758_50.0;104.058_22.2;105.0438_15.9;119.0737_25.9;120.0808_999.0;121.0842_98.1;132.0812_7.4;148.0757_40.7;169.0457_8.1;174.1276_518.0;175.1305_50.0;187.0885_9.1;202.1223_74.0;219.1489_175.8 18 41 510 510_CNP0380274 0.3633008253723582 0.5332288439412599 InChI=1S/C14H18N2O2/c1-3-14(17)15-7-6-10-9-16-13-5-4-11(18-2)8-12(10)13/h4-5,8-9,16H,3,6-7H2,1-2H3,(H,15,17) 1630.0;1684.0;1784.0;713.0;908.0;1529.0;1837.0;348.0;1572.0;1325.0;808.0;708.0;908.0;1529.0;1529.0;1629.0;1685.0;808.0;908.0;1529.0;765.0;448.0 2 55.0551:[C][C][c][c];92.0584:[C][C]c1[c]n[c][c]1;95.0487:[c]([c]c([c])O[C])[c];100.0758:[C]([C])C(=N[C][C])[O];104.058:[c]([c])c1[c]c([C])[c]n1;105.0438:[c]1[c]c([c][c][c]1)O[C];113.034:[c]1[c][c][c]c2[c][c]nc12;114.0424:[c]1[c][c][c]c2[c][c]nc12;117.056:[c]1[c][c][c]c2[c][c]nc12;118.0651:[C][C]c1[c]nc([c])c1[c];119.0737:[C][C]c1[c]nc([c])c1[c];120.0808:[C][C]c1[c]nc([c])c1[c];121.0842:[C]([C])[C]=N[C][C][c][c][n];130.0654:[c]1[c][c][c]c2c([C])[c]nc12;131.0733:[c]1[c][c][c]c2c([C])[c]nc12;132.0812:[c]([c])c1c([c])c([C][C])[c]n1;141.067:[c]1[c][c][c]c2c([C][C])[c]nc12;148.0757:[c]1[c]c([c]c2[c][c]nc12)O[C];174.1276:[C]([C])[C]=N[C][C]c1[c]nc([c])c1[c];175.1305:[C]([C])[C]=N[C][C]c1[c]nc([c])c1[c];187.0885:[c]1[c]c([c]c2c([C][C][N])[c]nc12)O[C];202.1223:[c]1[c][c][c]c2c([C][C]N=C([C])[O])[c]nc12 246.136827816 CNP0362105 C14H18N2O2 55.0551:[C4H5+H]+H+;92.0584:[C6H6N]+;95.0487:[C6H6O]+H+;100.0758:[C5H10NO]+;104.058:[C7H6N]+;105.0438:[C7H6O-H]+;113.034:[C8H4N-H]+;114.0424:[C8H4N]+;117.056:[C8H4N+2H]+H+;118.0651:[C8H8N]+;119.0737:[C8H8N]+H+;120.0808:[C8H8N+H]+H+;121.0842:[C7H10N2-H]+;130.0654:[C9H6N+H]+H+;131.0733:[C9H6N+2H]+H+;132.0812:[C9H9N]+H+;141.067:[C10H8N-H]+;148.0757:[C9H8NO+H]+H+;174.1276:[C11H12N2+H]+H+;175.1305:[C11H12N2+2H]+H+;187.0885:[C11H12N2O-H]+;202.1223:[C12H11N2O+2H]+H+ UHFFFAOYSA VXGNHTKZJOTYNZ 199.23840576410697 55.0551_10.4;92.0584_15.0;95.0487_14.4;100.0758_50.0;104.058_22.2;105.0438_15.9;113.034_88.8;114.0424_8.1;117.056_7.6;118.0651_22.2;119.0737_25.9;120.0808_999.0;121.0842_98.1;130.0654_25.9;131.0733_7.8;132.0812_7.4;141.067_9.3;148.0757_40.7;174.1276_518.0;175.1305_50.0;187.0885_9.1;202.1223_74.0 22 41 510 510_CNP0362105 0.41458317010412826 0.5197640336599814 InChI=1S/C14H18N2O2/c1-16-9-7-11-12(5-3-6-13(11)16)14(17)15-8-4-10-18-2/h3,5-7,9H,4,8,10H2,1-2H3,(H,15,17) 348.0;1773.0;348.0;1224.0;808.0;808.0;1324.0;1838.0;853.0;753.0;448.0;753.0;348.0;853.0;1224.0;1324.0;1224.0;348.0;348.0;448.0;973.0;1673.0;908.0 2 91.0542:[c]1[c][c][c]c([c])[c]1;92.0584:[c]1[c][c]c([c])n1[C];100.0758:[C]([C][C]O[C])N=[C];103.0544:[C]([C][C][O])N=[C][O];104.058:[c]([c])c1[c][c][c]n1[C];105.0438:[c]1[c][c][c][c]c1[C][O];113.034:[c]1[c][c]c2c([c][c]n2)[c]1;114.0424:[c]1[c][c]c2c([c][c]n2)[c]1;115.0535:[C]([C][C]O[C])N=[C][O];117.056:[c]1[c][c]c2c([c][c]n2)[c]1;117.0698:[C]([C][C]O[C])N=[C][O];118.0651:[c]1[c][c]c2c([c][c]n2)[c]1;119.0737:[c][c][c]c1[c][c][c]n1[C];120.0808:[c][c][c]c1[c][c][c]n1[C];129.0708:[C]([C][C]O[C])N=C([c])[O];130.0654:[c]1[c][c]c2c([c][c]n2[C])[c]1;131.0733:[c]1[c][c]c2c([c][c]n2[C])[c]1;132.0812:[c]1[c][c]c2c([c][c]n2[C])[c]1;141.067:[c]1[c][c]c2c([c][c]n2[C])c1[C];148.0757:[c]1[c][c][c][c]c1C(=N[C][C])[O];167.0698:[c]1[c][c]c2c([c][c]n2[C])c1[C]=N[C];187.0885:[c]1[c][c]c2c([c][c]n2[C])c1C(=N[C])[O];202.1223:[c]1[c][c]c2c([c][c]n2[C])c1C(=N[C][C])[O] 246.136827816 CNP0280103 C14H18N2O2 91.0542:[C7H4+2H]+H+;92.0584:[C6H6N]+;100.0758:[C5H8NO+H]+H+;103.0544:[C4H7NO2+H]+H+;104.058:[C7H7N-H]+;105.0438:[C7H4O]+H+;113.034:[C8H5N-2H]+;114.0424:[C8H5N-H]+;115.0535:[C5H10NO2-H]+;117.056:[C8H5N+H]+H+;117.0698:[C5H10NO2]+H+;118.0651:[C8H5N+2H]+H+;119.0737:[C8H8N]+H+;120.0808:[C8H8N+H]+H+;129.0708:[C6H10NO2]+H+;130.0654:[C9H8N]+;131.0733:[C9H8N]+H+;132.0812:[C9H8N+H]+H+;141.067:[C10H6N]+H+;148.0757:[C9H8NO+H]+H+;167.0698:[C11H9N2-2H]+;187.0885:[C11H11N2O]+;202.1223:[C12H13N2O]+H+ UHFFFAOYSA SNFRJLXKNXIZNN 194.20734383855665 91.0542_136.9;92.0584_15.0;100.0758_50.0;103.0544_240.5;104.058_22.2;105.0438_15.9;113.034_88.8;114.0424_8.1;115.0535_11.8;117.056_7.6;117.0698_25.9;118.0651_22.2;119.0737_25.9;120.0808_999.0;129.0708_18.5;130.0654_25.9;131.0733_7.8;132.0812_7.4;141.067_9.3;148.0757_40.7;167.0698_9.3;187.0885_9.1;202.1223_74.0 23 41 510 510_CNP0280103 0.360743002822607 0.516568677515084 InChI=1S/C14H18N2O2/c1-8-14-9(4-5-15-8)10-6-12(17-2)13(18-3)7-11(10)16-14/h6-8,15-16H,4-5H2,1-3H3 1113.0;696.0;1784.0;796.0;1013.0;820.0;1877.0;2184.0;2036.0;1877.0;1585.0;1772.0;1877.0;1834.0;1834.0;1672.0;2034.0;1934.0;1834.0;2285.0;1877.0 2 72.0802:[C]([C])[N][C][C];73.0835:[C]([C])[N][C][C];92.0584:[C][C]c1[c][c]n[c]1;95.0487:[c]([C])[c][c][c]O[C];104.058:[C][C]c1[c]c([c])n[c]1;105.0438:[c]1[c][c]c([c][c]1)O[C];117.056:[C]1[C]c2[c][c]nc2[C][N]1;118.0651:[C][C]c1c([c])c([c])n[c]1;119.0737:[C][C]c1[c][c]nc1[C][C];120.0808:[C][C]c1[c][c]nc1[C][C];121.0842:[C]1[C]c2[c][c]nc2[C][N]1;130.0654:[C][C]c1[c]c([c])nc1[C][C];131.0733:[C][C]c1[c]c([c])nc1[C][C];132.0812:[C][C]c1[c]c([c])nc1[C][C];141.067:[c]([c]c(c([c])O[C])O[C])[n];148.0757:[C][C]c1[c]c([c][c]O[C])n[c]1;169.0457:[C]([C])c1[c]c2[c][c]c([c]c2n1)O[C];174.1276:[C]1[C]c2c([c])c([c][c])nc2[C]([C])[N]1;187.0885:[C]([C])(c1[c]c2[c][c]c([c]c2n1)O[C])[N];202.1223:[C]1[C]c2c3[c][c]c([c]c3nc2[C]([C])[N]1)[O];219.1489:[C][C]c(c1[c]c(c([c][c]1)O[C])O[C])[c][C][C] 246.136827816 CNP0192173 C14H18N2O2 72.0802:[C4H9N]+H+;73.0835:[C4H9N+H]+H+;92.0584:[C6H5N]+H+;95.0487:[C6H6O]+H+;104.058:[C7H6N]+;105.0438:[C7H4O]+H+;117.056:[C7H7N2-2H]+;118.0651:[C8H7N]+H+;119.0737:[C8H9N]+;120.0808:[C8H9N]+H+;121.0842:[C7H7N2+H]+H+;130.0654:[C9H10N-2H]+;131.0733:[C9H10N-H]+;132.0812:[C9H10N]+;141.067:[C7H9NO2+H]+H+;148.0757:[C9H9NO]+H+;169.0457:[C11H8NO-H]+;174.1276:[C11H11N2+2H]+H+;187.0885:[C11H10N2O]+H+;202.1223:[C12H12N2O+H]+H+;219.1489:[C14H16O2+2H]+H+ UHFFFAOYSA KDSRVLWGJOIMHP 193.01341430644 72.0802_74.0;73.0835_13.7;92.0584_15.0;95.0487_14.4;104.058_22.2;105.0438_15.9;117.056_7.6;118.0651_22.2;119.0737_25.9;120.0808_999.0;121.0842_98.1;130.0654_25.9;131.0733_7.8;132.0812_7.4;141.067_9.3;148.0757_40.7;169.0457_8.1;174.1276_518.0;187.0885_9.1;202.1223_74.0;219.1489_175.8 21 41 510 510_CNP0192173 0.3601493453851348 0.4771678170023731 InChI=1S/C14H18N2O2/c1-2-3-4-9-12-14(18)15-11-8-6-5-7-10(11)13(17)16-12/h5-8,12H,2-4,9H2,1H3,(H,15,18)(H,16,17) 796.0;1509.0;1266.0;1061.0;1378.0;1937.0;1058.0;1170.0;918.0;1001.0;1001.0;1101.0;1478.0;1378.0;1101.0;1201.0;1001.0;1101.0;1001.0;1101.0;1672.0;908.0;808.0;753.0;1061.0 2 55.0551:[C]([C])[C][C];72.0802:[C]([C])[C][C][N];85.0398:[C]([C])(C(=[N])[O])[N];92.0584:[c]1[c][c][c]c([c]1)[N];93.0701:[C]([C])[C][C][C][C][C];95.0487:[c]([c][c][c][C][O])[c];100.0758:[C]([C])[C][C]C(=[N])[O];104.058:[c]1[c][c]c([c][c]1)[C]=[N];105.0438:[c]1[c][c]c([c][c]1)[C][O];113.034:[C]([C])(C(=[N])[O])N=[C][O];114.0424:[C]([C])(C(=[N])[O])N=[C][O];115.0535:[C]([C])(C(=[N])[O])N=[C][O];117.056:[c]1[c][c]c(c([c]1)[N])[C]=[N];121.0842:[C]([C])[C][C][C][C]([C]=[N])[N];129.0708:[C]([C])[C](C(=[N])[O])N=[C][O];130.0654:[C]([C])[C](C(=[N])[O])N=[C][O];141.067:[C]([C])[C][C](C(=[N])[O])N=[C][O];148.0757:[c]1[c][c][c]c([c]1)N=C([C][C])[O];156.0889:[C]([C])[C][C][C](C(=[N])[O])N=[C][O];157.0963:[C]([C])[C][C][C](C(=[N])[O])N=[C][O];167.0698:[C]([C])[C][C]1C(=N[c][c]C(=N1)[O])[O];169.0457:[c]1[c][c]c2c([c]1)N=C([C]([C])N=[C]2)[O];187.0885:[c]1[c][c]c2c([c]1)N=C([C]([C][C])N=[C]2)[O];202.1223:[C]([C])[C][C][C][C]C(=Nc1[c][c][c][c][c]1)[O];219.1489:[C]([C])[C][C][C][C](C(=Nc1[c][c][c][c][c]1)[O])[N] 246.136827816 CNP0399553 C14H18N2O2 55.0551:[C4H8-H]+;72.0802:[C4H7N+2H]+H+;85.0398:[C3H4N2O]+H+;92.0584:[C6H4N+H]+H+;93.0701:[C7H10-H]+;95.0487:[C6H5O+H]+H+;100.0758:[C5H8NO+H]+H+;104.058:[C7H3N+2H]+H+;105.0438:[C7H5O]+;113.034:[C4H5N2O2]+;114.0424:[C4H5N2O2]+H+;115.0535:[C4H5N2O2+H]+H+;117.056:[C7H2N2+2H]+H+;121.0842:[C7H10N2-H]+;129.0708:[C5H7N2O2+H]+H+;130.0654:[C5H7N2O2+2H]+H+;141.067:[C6H9N2O2]+;148.0757:[C9H8NO+H]+H+;156.0889:[C7H11N2O2]+H+;157.0963:[C7H11N2O2+H]+H+;167.0698:[C8H9N2O2+H]+H+;169.0457:[C10H7N2O-2H]+;187.0885:[C11H9N2O+H]+H+;202.1223:[C13H17NO-H]+;219.1489:[C13H17N2O+H]+H+ UHFFFAOYSA POKHSIRCEXSJBL 178.29147132926818 55.0551_10.4;72.0802_74.0;85.0398_94.4;92.0584_15.0;93.0701_42.6;95.0487_14.4;100.0758_50.0;104.058_22.2;105.0438_15.9;113.034_88.8;114.0424_8.1;115.0535_11.8;117.056_7.6;121.0842_98.1;129.0708_18.5;130.0654_25.9;141.067_9.3;148.0757_40.7;156.0889_50.0;157.0963_11.7;167.0698_9.3;169.0457_8.1;187.0885_9.1;202.1223_74.0;219.1489_175.8 25 41 510 510_CNP0399553 0.3643058134010808 0.4739189012746406 InChI=1S/C14H18N2O2/c1-12(17)15-10-5-11-16-14(18)9-8-13-6-3-2-4-7-13/h2-4,6-9H,5,10-11H2,1H3,(H,15,17)(H,16,18) 1426.0;405.0;612.0;712.0;613.0;1772.0;1937.0;305.0;348.0;348.0;1937.0;448.0;973.0;973.0;1073.0;696.0;765.0;865.0;808.0;405.0;612.0;612.0;1572.0 2 73.0835:[C]([C][C][N])[N];91.0542:[c]1[c][c][c]c([c]1)[C];92.0584:[c]1[c][c][c]c([c]1)[C];93.0701:[c]([c])c([c][c])[C]=[C];95.0487:[c]([c])[c][C]=[C][C][O];100.0758:[C]([C][C])N=C([C])[O];103.0544:[c]1[c][c][c]c([c]1)[C]=[C];104.058:[c]1[c][c][c]c([c]1)[C]=[C];105.0438:[c]([c])c([c])[C]=[C][C][O];105.0696:[c]1[c][c][c]c([c]1)[C]=[C];113.034:[c]1[c][c][c]c([c]1)[C]=[C][C];114.0424:[c]1[c][c][c]c([c]1)[C]=[C][C];115.0535:[c]1[c][c][c]c([c]1)[C]=[C][C];129.0708:[C]([C][C]N=[C][O])N=[C][O];130.0654:[c]1[c][c][c]c([c]1)[C]=[C][C]=[N];131.0733:[c]1[c][c][c]c([c]1)[C]=[C][C]=[N];141.067:[c]1[c][c][c]c([c]1)[C]=[C][C]=N[C];148.0757:[c]1[c][c][c]c([c]1)[C]=[C]C(=[N])[O];156.0889:[C]([C][C]N=C([C])[O])N=C([C])[O];157.0963:[C]([C][C]N=C([C])[O])N=C([C])[O];167.0698:[C](=[C][c])C(=N[C][C][C]N=[C][O])[O];187.0885:[c]1[c][c][c]c([c]1)[C]=[C]C(=N[C][C][C])[O];202.1223:[c]1[c][c][c]c([c]1)[C]=[C]C(=N[C][C][C][N])[O] 246.136827816 CNP0140227 C14H18N2O2 73.0835:[C3H6N2+2H]+H+;91.0542:[C7H6]+H+;92.0584:[C7H6+H]+H+;93.0701:[C7H6+2H]+H+;95.0487:[C6H5O+H]+H+;100.0758:[C5H10NO]+;103.0544:[C8H7]+;104.058:[C8H7]+H+;105.0438:[C7H6O-H]+;105.0696:[C8H7+H]+H+;113.034:[C9H5]+;114.0424:[C9H5]+H+;115.0535:[C9H5+H]+H+;129.0708:[C5H8N2O2]+H+;130.0654:[C9H6N+H]+H+;131.0733:[C9H6N+2H]+H+;141.067:[C10H8N-H]+;148.0757:[C9H8NO+H]+H+;156.0889:[C7H12N2O2]+;157.0963:[C7H12N2O2]+H+;167.0698:[C8H10N2O2]+H+;187.0885:[C12H14NO-H]+;202.1223:[C12H14N2O]+ UHFFFAOYSA ZBHVCVVWZRRCHE 177.07752951533536 73.0835_13.7;91.0542_136.9;92.0584_15.0;93.0701_42.6;95.0487_14.4;100.0758_50.0;103.0544_240.5;104.058_22.2;105.0438_15.9;105.0696_44.4;113.034_88.8;114.0424_8.1;115.0535_11.8;129.0708_18.5;130.0654_25.9;131.0733_7.8;141.067_9.3;148.0757_40.7;156.0889_50.0;157.0963_11.7;167.0698_9.3;187.0885_9.1;202.1223_74.0 23 41 510 510_CNP0140227 0.36460283432446594 0.4735627048841275 InChI=1S/C14H18N2O2/c17-11-3-7-13(5-1-9-15(11)13)14-6-2-10-16(14)12(18)4-8-14/h3,7H,1-2,4-6,8-10H2 1396.0;1396.0;1496.0;1396.0;1201.0;653.0;753.0;1449.0;1291.0;1349.0 2 92.0584:[C]1[C][C][N][C]1[C]=[C];100.0758:[C][C]C([N][C][C])=O;104.058:[C]1[C][C]N2[C][C]=[C][C]12;148.0757:[C]1=[C]C(N([C][C])C1([C])[C][C])=O;174.1276:[C]1[C][C]N2[C][C]=[C]C12[C]3[C][C][C][N]3;175.1305:[C]1[C][C]N2[C][C]=[C]C12[C]3[C][C][C][N]3;187.0885:[C]1[C][C]N2C([C][C]C12[C]3[C]=[C][C][N]3)=O;202.1223:[C]1[C][C]N2C([C][C]C12C3([C])[C]=[C][C][N]3)=O;219.1489:[C]1[C][C][N]C1([C]=[C])C23[C][C][C]N3C([C][C]2)=O;220.153:[C]1[C][C][N]C1([C]=[C])C23[C][C][C]N3C([C][C]2)=O 246.136827816 CNP0166641 C14H18N2O2 92.0584:[C6H8N-2H]+;100.0758:[C5H8NO+H]+H+;104.058:[C7H8N-2H]+;148.0757:[C9H10NO]+;174.1276:[C11H14N2]+;175.1305:[C11H14N2]+H+;187.0885:[C11H12N2O-H]+;202.1223:[C12H14N2O]+;219.1489:[C13H18N2O]+H+;220.153:[C13H18N2O+H]+H+ UHFFFAOYSA CPQYQTWGPLFEGP 176.94443843860324 92.0584_15.0;100.0758_50.0;104.058_22.2;148.0757_40.7;174.1276_518.0;175.1305_50.0;187.0885_9.1;202.1223_74.0;219.1489_175.8;220.153_25.9 10 41 510 510_CNP0166641 0.3395029371281715 0.4451516542780325 InChI=1S/C14H18N2O2/c1-10-12-9-14(18-3)13(17-2)8-11(12)4-6-16(10)7-5-15/h8-10H,4,6-7H2,1-3H3 1629.0;1101.0;1784.0;1201.0;808.0;2034.0;820.0;1729.0;1834.0;1629.0;2034.0;1056.0;1934.0;1772.0;1729.0;1629.0;1529.0;1529.0;2314.0;1772.0;1729.0 2 55.0551:[C][C][c][c];72.0802:[C]([C])[N][C][C];73.0835:[C]([C])[N][C][C];91.0542:[C][C][c]c([c])[C][C];92.0584:[C]1[C][c][c][C]([C])[N]1;93.0701:[C][C][c]c([c])[C][C];95.0487:[C][C][c][c][c]O[C];104.058:[C][C]c([c])c([c])[C][C];105.0438:[c]1[c][c]c([c][c]1)O[C];105.0696:[C][C]c([c])c([c])[C][C];117.056:[C]1[C][c][c][C]N1[C]C#N;118.0651:[C]1[C]c([c])c([c])[C]([C])[N]1;119.0737:[C]1[C]c([c])c([c])[C]([C])[N]1;120.0808:[C]1[C]c([c])c([c])[C]([C])[N]1;121.0842:[C]1[C]c([c])c([c])[C]([C])[N]1;131.0733:[C]1[C][c]c([c])[C]([C])N1[C][C];132.0812:[C]1[C]c([c])c([c])[C]([C])N1[C];148.0757:[C]1[C][c]c([c][c]O[C])[C]([C])[N]1;174.1276:[C]1[C]c([c])c([c][c])[C]([C])N1[C]C#N;187.0885:[C]1[C]c2[c][c]c([c]c2[C]([C])N1[C])O[C];202.1223:[C]1[C]c2[c][c]c([c]c2[C]([C])N1[C]C#N)[O] 246.136827816 CNP0158171 C14H18N2O2 55.0551:[C4H5+H]+H+;72.0802:[C4H8N+H]+H+;73.0835:[C4H8N+2H]+H+;91.0542:[C7H9-2H]+;92.0584:[C6H8N-2H]+;93.0701:[C7H9]+;95.0487:[C6H8O-H]+;104.058:[C8H10-2H]+;105.0438:[C7H4O]+H+;105.0696:[C8H10-H]+;117.056:[C7H7N2-2H]+;118.0651:[C8H10N-2H]+;119.0737:[C8H10N-H]+;120.0808:[C8H10N]+;121.0842:[C8H10N]+H+;131.0733:[C9H11N-2H]+;132.0812:[C9H12N-2H]+;148.0757:[C9H12NO-2H]+;174.1276:[C11H11N2+2H]+H+;187.0885:[C12H14NO-H]+;202.1223:[C12H12N2O+H]+H+ UHFFFAOYSA ONTMVYMTDJPKMR 166.3287853411401 55.0551_10.4;72.0802_74.0;73.0835_13.7;91.0542_136.9;92.0584_15.0;93.0701_42.6;95.0487_14.4;104.058_22.2;105.0438_15.9;105.0696_44.4;117.056_7.6;118.0651_22.2;119.0737_25.9;120.0808_999.0;121.0842_98.1;131.0733_7.8;132.0812_7.4;148.0757_40.7;174.1276_518.0;187.0885_9.1;202.1223_74.0 21 41 510 510_CNP0158171 0.34572842646747626 0.4224098723390808 InChI=1S/C14H18N2O2/c1-13-6-15-8-14(2,12(13)17)9-16(7-13)11(15)10-4-3-5-18-10/h3-5,11H,6-9H2,1-2H3 1570.0;2198.0;2098.0;1903.0;1144.0;696.0;1449.0;796.0;1363.0 2 55.0551:[C]([C])([C])[C];95.0487:[C]([C])C([C]([C])[C])=O;148.0757:[c]1[c][c]oc1[C][N][C][C]([C])[C];174.1276:[C]1([c])N2[C]C3([C])[C]N1[C]C([C])([C]2)[C]3;175.1305:[C]1([c])N2[C]C3([C])[C]N1[C]C([C])([C]2)[C]3;187.0885:[c]([c])[C]1N2[C][C]3[C]N1[C]C([C])([C]2)C3=O;202.1223:[c]1[c][c]oc1[C]2N3[C][C][C]N2[C][C]([C])[C]3;219.1489:[c]1[c][c]oc1[C]2N3[C][C]([C])[C]N2[C][C]([C])[C]3;220.153:[c]1[c][c]oc1[C]2N3[C][C]([C])[C]N2[C][C]([C])[C]3 246.136827816 CNP0364998 C14H18N2O2 55.0551:[C4H7]+;95.0487:[C6H8O-H]+;148.0757:[C9H11NO-H]+;174.1276:[C11H15N2-H]+;175.1305:[C11H15N2]+;187.0885:[C11H13N2O-2H]+;202.1223:[C12H15N2O-H]+;219.1489:[C13H18N2O]+H+;220.153:[C13H18N2O+H]+H+ UHFFFAOYSA PXAPWOCUPRXKAB 157.8314273507857 55.0551_10.4;95.0487_14.4;148.0757_40.7;174.1276_518.0;175.1305_50.0;187.0885_9.1;202.1223_74.0;219.1489_175.8;220.153_25.9 9 41 510 510_CNP0364998 0.3306565572899233 0.416000993081704 InChI=1S/C14H18N2O2/c1-4-12-11-7-18-13(8(2)3)5-9(11)10(6-15)14(17)16-12/h8,13H,4-5,7H2,1-3H3,(H,16,17) 808.0;1268.0;808.0;708.0;1325.0;2216.0;1921.0;1584.0;1921.0;1921.0;1684.0;1584.0;1584.0;1056.0 2 55.0551:[C]([C])([C])[C];104.058:[C]([C])[c][c][c][c]C#N;105.0438:[C]([C])[c]n[c][c]C#N;117.056:[C]([C])c([c][c][c]C#N)[n];118.0651:[C]([C])[c][c]c([C])[c]C#N;119.0737:[C]([C])([C])[C][C][c][c]C#N;120.0808:[C]([C])([C])[C][C][c][c]C#N;121.0842:[C]([C])([C])[C][C][c][c]C#N;148.0757:[C]([C])c1c([C])c([C])[c]c(n1)[O];169.0457:[C]([C])c1c([C][O])c([C])c(C#N)[c]n1;187.0885:[C]([C])c1c2[C]O[C][C]c2c(C#N)[c]n1;202.1223:[C]([C])c1c2[C]O[C]([C]c2[c][c]n1)[C]([C])[C];219.1489:[C]([C])c(c1[C]O[C]([C]c1[c]C#N)[C]([C])[C])[n];220.153:[C]([C])[c]c1[C]O[C]([C]c1c([C])[c][O])[C]([C])[C] 246.136827816 CNP0294924 C14H18N2O2 55.0551:[C4H8-H]+;104.058:[C7H5N]+H+;105.0438:[C6H4N2]+H+;117.056:[C7H5N2]+;118.0651:[C8H7N]+H+;119.0737:[C8H10N-H]+;120.0808:[C8H10N]+;121.0842:[C8H10N]+H+;148.0757:[C9H10NO]+;169.0457:[C10H7N2O-2H]+;187.0885:[C11H9N2O+H]+H+;202.1223:[C13H16NO]+;219.1489:[C13H17N2O+H]+H+;220.153:[C14H18O2+H]+H+ UHFFFAOYSA ORKGLTGGQFVXJE 155.43678028605365 55.0551_10.4;104.058_22.2;105.0438_15.9;117.056_7.6;118.0651_22.2;119.0737_25.9;120.0808_999.0;121.0842_98.1;148.0757_40.7;169.0457_8.1;187.0885_9.1;202.1223_74.0;219.1489_175.8;220.153_25.9 14 41 510 510_CNP0294924 0.3302258023011 0.3833240367452838 InChI=1S/C14H18N2O2/c1-13(2)9-14(7-8-18-13)15-11-6-4-3-5-10(11)12(17)16-14/h3-6,15H,7-9H2,1-2H3,(H,16,17) 808.0;1268.0;808.0;2034.0;653.0;708.0;1061.0;1158.0;2144.0;1170.0;918.0;970.0;1001.0;1506.0;1001.0;1101.0;1932.0 2 55.0551:[C]([C])([C])[C];85.0398:[c]([c]C(=[N])[O])[N];92.0584:[c]1[c][c][c]c([c]1)[N];95.0487:[C]1[C][C][C][C]([C])O1;104.058:[c]1[c][c]c([c][c]1)[C]=[N];105.0438:[c]1[c][c]c([c][c]1)[C][O];117.056:[c]1[c][c]c(c([c]1)[N])[C]=[N];141.067:[C]1[C][C]([C][C]([C])O1)N=[C][O];148.0757:[c]1[c][c]c([c][c]1)C(=N[C][C])[O];156.0889:[C]1[C]C([C][C]([C])O1)([N])N=[C][O];157.0963:[C]1[C]C([C][C]([C])O1)([N])N=[C][O];167.0698:[c]1[c]C(=N[C]([C]C([C])([C])[O])[N]1)[O];169.0457:[c]1[c][c]c2c([c]1)[N][C]([C][C][O])N=[C]2;187.0885:[c]1[c][c]c2c([c]1)[N]C([C][C])([C])N=C2[O];202.1223:[c]1[c][c]c2c([c]1)[N][C]([C][C]([C])[C])N=C2[O];219.1489:[c]1[c][c][c]c([c]1)[N]C2([C][C]OC([C])([C])[C]2)[N];220.153:[c]([c])c1c([c])C(=NC([C][C])([C][C]([C])[C])[N]1)[O] 246.136827816 CNP0402791 C14H18N2O2 55.0551:[C4H8-H]+;85.0398:[C3H2N2O+2H]+H+;92.0584:[C6H5N]+H+;95.0487:[C6H9O-2H]+;104.058:[C7H3N+2H]+H+;105.0438:[C7H5O]+;117.056:[C7H4N2]+H+;141.067:[C7H10NO2]+H+;148.0757:[C9H7NO+2H]+H+;156.0889:[C7H11N2O2]+H+;157.0963:[C7H11N2O2+H]+H+;167.0698:[C8H10N2O2]+H+;169.0457:[C10H7N2O-2H]+;187.0885:[C11H12N2O-H]+;202.1223:[C12H14N2O]+;219.1489:[C13H17N2O+H]+H+;220.153:[C13H17N2O+2H]+H+ UHFFFAOYSA KKHARKNKHDMMSO 143.22719192700967 55.0551_10.4;85.0398_94.4;92.0584_15.0;95.0487_14.4;104.058_22.2;105.0438_15.9;117.056_7.6;141.067_9.3;148.0757_40.7;156.0889_50.0;157.0963_11.7;167.0698_9.3;169.0457_8.1;187.0885_9.1;202.1223_74.0;219.1489_175.8;220.153_25.9 17 41 510 510_CNP0402791 0.3307938631756712 0.3167198397919403 InChI=1S/C12H15N5O/c1-13-10-5-4-8(7-15-10)11-16-12(18-17-11)9-3-2-6-14-9/h4-5,7,9,14H,2-3,6H2,1H3,(H,13,15)/p+1 958.0;448.0;1873.0;2003.0;1058.0;1661.0;1420.0;2237.0;1320.0;2030.0;1936.0;1531.0;2030.0;1226.0;2252.0;1220.0 2 55.0551:[C]([C][C])[C];72.0802:[C]1[C][C][N][C]1;85.0398:[C]([C])(c([n])o)[N];92.0584:[c]([c][c][c])c=[N+][C];95.0487:c([c])([c][n])-c([n])[n];100.0758:[C]1[C][C][N][C]1[c]o;104.058:[c]([c]c([c])-[c])c=[N+][C];105.0438:[c]1[c]c([c]nc1=[N+])-[c];117.056:[c]([c]c([c])-[c][n])c=[N+][C];121.0842:[c]1[c]c([c]nc1=[N+][C])-[c];141.067:[c]([c]nc=[N+][C])-c([n])no;148.0757:[c]1[c]c([c]nc1=[N+][C])-c([n])[n];187.0885:[c]1[c]c([c]nc1=[N+][C])-c(n[c][C][C])[n];202.1223:[C]1[C][C][N][C]1[c]n[c]-c2[c][c]c(=[N+])n[c]2;219.1489:[C]([C][C])[C]c1nc(-c([c][c]c=[N+][C])[c])no1;220.153:[C]([C][C])[C]c(n[c]-c1[c][c]c(=[N+][C])n[c]1)o 246.13493655209 CNP0335121 C12H16N5O+ 55.0551:[C4H7]+;72.0802:[C4H8N+H]+H+;85.0398:[C3H4N2O]+H+;92.0584:[C6H7N-H]+;95.0487:[C4H3N3+H]+H+;100.0758:[C5H8NO+H]+H+;104.058:[C7H7N-H]+;105.0438:[C6H5N2]+;117.056:[C7H7N2-2H]+;121.0842:[C7H8N2]+H+;141.067:[C5H6N4O+2H]+H+;148.0757:[C7H8N4]+;187.0885:[C10H11N4]+;202.1223:[C11H13N4]+H+;219.1489:[C12H14N3O+2H]+H+;220.153:[C12H15N3O+2H]+H+ UHFFFAOYSA OSRFUTMGRZUVGV 118.34085247076564 55.0551_10.4;72.0802_74.0;85.0398_94.4;92.0584_15.0;95.0487_14.4;100.0758_50.0;104.058_22.2;105.0438_15.9;117.056_7.6;121.0842_98.1;141.067_9.3;148.0757_40.7;187.0885_9.1;202.1223_74.0;219.1489_175.8;220.153_25.9 16 41 510 510_CNP0335121 0.3033498817684885 0.2864356404486654 InChI=1S/C12H15N5O/c1-17-7-9(13)5-10(17)12-15-11(16-18-12)8-3-2-4-14-6-8/h2-4,6,9-10H,5,7,13H2,1H3/p+1 958.0;653.0;2003.0;1326.0;1661.0;2203.0;2644.0;2546.0;2016.0;1220.0;1704.0;1531.0;2780.0;853.0;1201.0 2 72.0802:[C]([C][C])([C])[N+];73.0835:[C]([C][N][C])[N+];92.0584:[c]1[c][c]n[c]c1-[c];95.0487:[c]([c]n[c])-c([n])[n];100.0758:[C]([C])([c]o)N([C])[C];105.0438:[c]1[c][c]n[c]c1-[c][n];117.056:[c]1[c][c]n[c]c1-[c]n[c];141.067:[C]1([C][C](c([n])o[n])[N][C]1)[N+];148.0757:[C]1([C][C]([c]n[c]-[c])N([C])[C]1)[N+];156.0889:[C]1([C][C](c2n[c]no2)[N][C]1)[N+];157.0963:[C]([C][C](c1n[c]no1)[N][C])[N+];187.0885:[c]1[c][c]n[c]c1-c(n[c][C]([C])[N][C])[n];202.1223:[c]1[c][c]n[c]c1-[c]n[c][C]2[C][C]([C][N]2)[N+];219.1489:[c]1[c][c]n[c]c1-c(n[c][C]([C][C][N+])[N][C])[n];220.153:[c]([c][c])c([c])-[c]nc([C]1[C][C]([C]N1[C])[N+])o 246.13493655209 CNP0031154 C12H16N5O+ 72.0802:[C4H9N]+H+;73.0835:[C3H9N2]+;92.0584:[C6H4N+H]+H+;95.0487:[C4H2N3+2H]+H+;100.0758:[C5H8NO+H]+H+;105.0438:[C6H4N2]+H+;117.056:[C7H4N2]+H+;141.067:[C5H9N4O]+;148.0757:[C8H12N3-2H]+;156.0889:[C6H9N4O+2H]+H+;157.0963:[C6H10N4O+2H]+H+;187.0885:[C10H10N4]+H+;202.1223:[C11H13N4]+H+;219.1489:[C11H14N5+2H]+H+;220.153:[C12H16N3O+H]+H+ UHFFFAOYSA LGDRUAKDYUZVPM 107.02530631163629 72.0802_74.0;73.0835_13.7;92.0584_15.0;95.0487_14.4;100.0758_50.0;105.0438_15.9;117.056_7.6;141.067_9.3;148.0757_40.7;156.0889_50.0;157.0963_11.7;187.0885_9.1;202.1223_74.0;219.1489_175.8;220.153_25.9 15 41 510 510_CNP0031154 0.29615073851502427 0.2864349614285224 InChI=1S/C12H15N5O/c1-17-7-9(13)6-10(17)12-15-11(16-18-12)8-2-4-14-5-3-8/h2-5,9-10H,6-7,13H2,1H3/p+1 958.0;653.0;2003.0;1326.0;1661.0;2203.0;2645.0;2546.0;2016.0;1220.0;1704.0;1531.0;2780.0;853.0;1201.0 2 72.0802:[C]([C][C])([C])[N+];73.0835:[C]([C][N][C])[N+];92.0584:[c]1[c]c([c][c]n1)-[c];95.0487:[c]([c][c]-c([n])[n])[n];100.0758:[C]([C])([c]o)N([C])[C];105.0438:[c]1[c]c([c][c]n1)-[c][n];117.056:[c]1[c]c([c][c]n1)-[c]n[c];141.067:[C]1([C][C](c([n])o[n])[N][C]1)[N+];148.0757:[C]1([C][C]([c]n[c]-[c])N([C])[C]1)[N+];156.0889:[C]1([C][C](c2n[c]no2)[N][C]1)[N+];157.0963:[C]([C][C](c1n[c]no1)[N][C])[N+];187.0885:[c]1[c]c([c][c]n1)-c(n[c][C]([C])[N][C])[n];202.1223:[c]1[c]c([c][c]n1)-[c]n[c][C]2[C][C]([C][N]2)[N+];219.1489:[c]1[c]c([c][c]n1)-c(n[c][C]([C][C][N+])[N][C])[n];220.153:[c][c]c([c][c])-[c]nc([C]1[C][C]([C]N1[C])[N+])o 246.13493655209 CNP0043558 C12H16N5O+ 72.0802:[C4H9N]+H+;73.0835:[C3H9N2]+;92.0584:[C6H4N+H]+H+;95.0487:[C4H2N3+2H]+H+;100.0758:[C5H8NO+H]+H+;105.0438:[C6H4N2]+H+;117.056:[C7H4N2]+H+;141.067:[C5H9N4O]+;148.0757:[C8H12N3-2H]+;156.0889:[C6H9N4O+2H]+H+;157.0963:[C6H10N4O+2H]+H+;187.0885:[C10H10N4]+H+;202.1223:[C11H13N4]+H+;219.1489:[C11H14N5+2H]+H+;220.153:[C12H16N3O+H]+H+ UHFFFAOYSA UWBQXFGDMKZXGC 107.02505259900934 72.0802_74.0;73.0835_13.7;92.0584_15.0;95.0487_14.4;100.0758_50.0;105.0438_15.9;117.056_7.6;141.067_9.3;148.0757_40.7;156.0889_50.0;157.0963_11.7;187.0885_9.1;202.1223_74.0;219.1489_175.8;220.153_25.9 15 41 510 510_CNP0043558 0.2963985319331498 0.2864330079807684 InChI=1S/C12H15N5O/c1-17-7-8(13)6-10(17)12-15-11(16-18-12)9-4-2-3-5-14-9/h2-5,8,10H,6-7,13H2,1H3/p+1 958.0;653.0;2003.0;1326.0;1661.0;2203.0;2644.0;2546.0;2016.0;1220.0;1704.0;1531.0;2781.0;853.0;1201.0 2 72.0802:[C]([C][C])([C])[N+];73.0835:[C]([C][N][C])[N+];92.0584:[c]1[c][c]c(-[c])n[c]1;95.0487:[c]([c])n[c]-c([n])[n];100.0758:[C]([C])([c]o)N([C])[C];105.0438:[c]1[c][c]c(-[c][n])n[c]1;117.056:[c]1[c][c]c(-[c]n[c])n[c]1;141.067:[C]1([C][C](c([n])o[n])[N][C]1)[N+];148.0757:[C]1([C][C]([c]n[c]-[c])N([C])[C]1)[N+];156.0889:[C]1([C][C](c2n[c]no2)[N][C]1)[N+];157.0963:[C]([C][C](c1n[c]no1)[N][C])[N+];187.0885:[c]1[c][c]c(-c(n[c][C]([C])[N][C])[n])n[c]1;202.1223:[c]1[c][c]c(-[c]n[c][C]2[C][C]([C][N]2)[N+])n[c]1;219.1489:[c]1[c][c]c(-c(n[c][C]([C][C][N+])[N][C])[n])n[c]1;220.153:[c]([c][c][c]-[c]nc([C]1[C][C]([C]N1[C])[N+])o)[c] 246.13493655209 CNP0067386 C12H16N5O+ 72.0802:[C4H9N]+H+;73.0835:[C3H9N2]+;92.0584:[C6H4N+H]+H+;95.0487:[C4H2N3+2H]+H+;100.0758:[C5H8NO+H]+H+;105.0438:[C6H4N2]+H+;117.056:[C7H4N2]+H+;141.067:[C5H9N4O]+;148.0757:[C8H12N3-2H]+;156.0889:[C6H9N4O+2H]+H+;157.0963:[C6H10N4O+2H]+H+;187.0885:[C10H10N4]+H+;202.1223:[C11H13N4]+H+;219.1489:[C11H14N5+2H]+H+;220.153:[C12H16N3O+H]+H+ UHFFFAOYSA GEBXCOICHYKVMG 107.02432270260432 72.0802_74.0;73.0835_13.7;92.0584_15.0;95.0487_14.4;100.0758_50.0;105.0438_15.9;117.056_7.6;141.067_9.3;148.0757_40.7;156.0889_50.0;157.0963_11.7;187.0885_9.1;202.1223_74.0;219.1489_175.8;220.153_25.9 15 41 510 510_CNP0067386 0.2956932346165542 0.0869261215016854 InChI=1S/C10H14N8/c1-17(2)9-13-7(5-11-15-9)8-6-12-16-10(14-8)18(3)4/h5-6H,1-4H3 1631.0;1469.0;1326.0;1326.0;1226.0 2 85.0398:[n]c(n[n])[N][C];95.0487:n([c])c([n])N([C])[C];100.0758:[n]c(n[n])N([C])[C];148.0757:[c]([c])-c1[c]nnc(n1)N([C])[C];220.153:c([c])(-c1[c]nnc(n1)N([C])[C])n[c]N([C])[C] 246.134142448 CNP0049769 C10H14N8 85.0398:[C2H3N4+H]+H+;95.0487:[C4H6N3-H]+;100.0758:[C3H6N4+H]+H+;148.0757:[C7H8N4]+;220.153:[C10H14N6+H]+H+ UHFFFAOYSA QBVXZJDSXSNBQG 32.479529312860514 85.0398_94.4;95.0487_14.4;100.0758_50.0;148.0757_40.7;220.153_25.9 5 41 510 510_CNP0049769 0.2461689402291632 1.0 InChI=1S/C15H20N2O3/c1-9(2)7-12-14(19)17-13(15(20)16-12)8-10-3-5-11(18)6-4-10/h3-6,9,12-13,18H,7-8H2,1-2H3,(H,16,20)(H,17,19) CCMSLIB00000211284 GENSLUDVKWKQMX 237 237_CCMSLIB00000211284 1.0 1.0 InChI=1S/C14H16N2O3/c17-10-5-3-9(4-6-10)8-11-14(19)16-7-1-2-12(16)13(18)15-11/h3-6,11-12,17H,1-2,7-8H2,(H,15,18) CCMSLIB00000850450 LSGOTAXPWMCUCK 308 308_CCMSLIB00000850450 1.0 1.0 InChI=1S/C11H14O5/c1-6(12)4-8(13)11-7(2)16-10(14)5-9(11)15-3/h5-6,12H,4H2,1-3H3 CCMSLIB00005435769 NXDGLHJHHJJTSZ 354 354_CCMSLIB00005435769 1.0 1.0 InChI=1S/C15H20N2O3/c1-9(2)7-12-14(19)17-13(15(20)16-12)8-10-3-5-11(18)6-4-10/h3-6,9,12-13,18H,7-8H2,1-2H3,(H,16,20)(H,17,19) CCMSLIB00000211284 GENSLUDVKWKQMX 388 388_CCMSLIB00000211284 1.0 1.0 InChI=1S/C14H18N2O3/c1-8(2)12-14(19)15-11(13(18)16-12)7-9-3-5-10(17)6-4-9/h3-6,8,11-12,17H,7H2,1-2H3,(H,15,19)(H,16,18) CCMSLIB00000211295 LMDVFSHGYANGRP 395 395_CCMSLIB00000211295 1.0 1.0 InChI=1S/C11H18N2O2/c1-7(2)6-8-11(15)13-5-3-4-9(13)10(14)12-8/h7-9H,3-6H2,1-2H3,(H,12,14) CCMSLIB00000846242 SZJNCZMRZAUNQT 397 397_CCMSLIB00000846242 1.0 1.0 InChI=1S/C11H18N2O2/c1-7(2)6-8-11(15)13-5-3-4-9(13)10(14)12-8/h7-9H,3-6H2,1-2H3,(H,12,14) CCMSLIB00000846242 SZJNCZMRZAUNQT 402 402_CCMSLIB00000846242 1.0 1.0 InChI=1S/C11H18N2O2/c1-7(2)6-8-11(15)13-5-3-4-9(13)10(14)12-8/h7-9H,3-6H2,1-2H3,(H,12,14) CCMSLIB00000846242 SZJNCZMRZAUNQT 411 411_CCMSLIB00000846242 1.0 1.0 InChI=1S/C14H18N2O3/c17-13(11-7-4-8-15-11)16-12(14(18)19)9-10-5-2-1-3-6-10/h1-3,5-6,11-12,15H,4,7-9H2,(H,16,17)(H,18,19) CCMSLIB00000852168 IWIANZLCJVYEFX 441 441_CCMSLIB00000852168 1.0 1.0 InChI=1S/C16H17N3O2/c20-15-14-6-3-7-19(14)16(21)13(18-15)8-10-9-17-12-5-2-1-4-11(10)12/h1-2,4-5,9,13-14,17H,3,6-8H2,(H,18,20) CCMSLIB00000848810 RYFZBPVMVYTEKZ 445 445_CCMSLIB00000848810 1.0 1.0 InChI=1S/C14H16N2O2/c17-13-12-7-4-8-16(12)14(18)11(15-13)9-10-5-2-1-3-6-10/h1-3,5-6,11-12H,4,7-9H2,(H,15,17)/t11-,12-/m0/s1 CCMSLIB00000211301 QZBUWPVZSXDWSB 447 447_CCMSLIB00000211301 1.0 1.0 InChI=1S/C12H10N4O2/c1-5-3-7-8(4-6(5)2)14-10-9(13-7)11(17)16-12(18)15-10/h3-4H,1-2H3,(H2,14,15,16,17,18) CCMSLIB00005883215 ZJTJUVIJVLLGSP 512 512_CCMSLIB00005883215 1.0 1.0 InChI=1S/C15H20N2O2/c1-10(2)8-12-14(18)17-13(15(19)16-12)9-11-6-4-3-5-7-11/h3-7,10,12-13H,8-9H2,1-2H3,(H,16,19)(H,17,18) CCMSLIB00000211289 QPDMOMIYLJMOQJ 564 564_CCMSLIB00000211289 1.0 1.0 InChI=1S/C12H17NO3/c1-2-3-8-16-11-6-4-10(5-7-11)9-12(14)13-15/h4-7,15H,2-3,8-9H2,1H3,(H,13,14) CCMSLIB00000569935 MXJWRABVEGLYDG 661 661_CCMSLIB00000569935 1.0 1.0 InChI=1S/C17H9NO3/c19-16-11-4-2-1-3-10(11)14-13-9(5-6-18-15(13)16)7-12-17(14)21-8-20-12/h1-7H,8H2 CCMSLIB00010007728 MUMCCPUVOAUBAN 706 706_CCMSLIB00010007728 1.0 1.0 InChI=1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24) CCMSLIB00000077206 MRUAUOIMASANKQ 921 921_CCMSLIB00000077206 1.0 1.0 InChI=1S/C12H17NO3/c1-2-3-8-16-11-6-4-10(5-7-11)9-12(14)13-15/h4-7,15H,2-3,8-9H2,1H3,(H,13,14) CCMSLIB00005732498 MXJWRABVEGLYDG 973 973_CCMSLIB00005732498 1.0 1.0 InChI=1S/C21H42N2O3/c1-4-5-6-7-8-9-10-11-12-13-14-16-20(24)22-17-15-18-23(2,3)19-21(25)26/h4-19H2,1-3H3,(H-,22,24,25,26)/p+1 CCMSLIB00005726170 QGCUAFIULMNFPJ 1113 1113_CCMSLIB00005726170 1.0 1.0 InChI=1S/C24H26O7/c1-7-13(3)22(26)30-20-18-16(11-9-15-10-12-17(25)29-19(15)18)28-21(20)24(5,6)31-23(27)14(4)8-2/h7-12,20-21H,1-6H3/b13-7-,14-8-/t20-,21+/m1/s1 CCMSLIB00004696257 RVGGCRQPGKFZDS 1342 1342_CCMSLIB00004696257 1.0 1.0 InChI=1S/C26H37NO8/c1-15(21(30)14-19(28)11-18-12-22(31)27-23(32)13-18)10-16(2)26-17(3)25(34)20(29)8-6-4-5-7-9-24(33)35-26/h6-10,15,17-20,25-26,28-29,34H,4-5,11-14H2,1-3H3,(H,27,31,32) 696.0;696.0;696.0;1349.0;708.0;1449.0;808.0;1549.0;1268.0;1168.0;1068.0;1113.0;1013.0;808.0;708.0;653.0;696.0;653.0;653.0;753.0 2 81.0699:[C]([C][C]=[C])[C]=[C];392.2259:[C]1[C][C]=[C][C]([C]([C]([C])[C](C([C])=[C][C]([C])C([C][C]([C][C])[O])=O)OC([C]=[C]1)=O)[O])[O];393.2283:[C]1[C][C]=[C][C]([C]([C]([C])[C](C([C])=[C][C]([C])C([C][C]([C][C])[O])=O)OC([C]=[C]1)=O)[O])[O];408.2184:[C]([C])=[C]C(=O)O[C](C([C])=[C][C]([C])C([C][C]([C][C]([C])[C][C]=O)[O])=O)[C]([C])[C]([C][O])[O];409.2209:[C](=[C])[C]([C]([C]([C])[C](C([C])=[C][C]([C])C([C][C]([C][C]1[C]C(=NC([C]1)=O)[O])[O])=O)[O])[O])[O];410.2346:[C]([C])=[C]C(=O)O[C](C([C])=[C][C]([C])C([C][C]([C][C]([C])[C][C]=O)[O])=O)[C]([C])[C]([C][O])[O];411.2392:[C](=[C])[C]([C]([C]([C])[C](C([C])=[C][C]([C])C([C][C]([C][C]1[C]C(=NC([C]1)=O)[O])[O])=O)[O])[O])[O];426.2328:[C]([C])=[C]C(=O)O[C](C([C])=[C][C]([C])C([C][C]([C][C]([C]C(=[N])[O])[C])[O])=O)[C]([C])[C]([C][O])[O];427.2355:[C]([C][C]=[C][C]([C]([C]([C])[C]C([C])=[C][C]([C])C([C][C][C][C]1[C]C(=NC([C]1)=O)[O])=O)[O])[O])[C]=[C];428.2461:[C]([C][C]=[C][C]([C]([C]([C])[C]C([C])=[C][C]([C])C([C][C][C][C]1[C]C(=NC([C]1)=O)[O])=O)[O])[O])[C]=[C];429.2512:[C]([C][C]=[C][C]([C]([C]([C])[C]C([C])=[C][C]([C])C([C][C][C][C]1[C]C(=NC([C]1)=O)[O])=O)[O])[O])[C]=[C];444.2406:[C]1[C][C]=[C][C]([C]([C]([C])[C](C([C])=[C][C]([C])C([C][C][C][C]([C]C(=[N])[O])[C])=O)OC([C]=[C]1)=O)[O])[O];445.243:[C]1[C][C]=[C][C]([C]([C]([C])[C](C([C])=[C][C]([C])C([C][C][C][C]([C]C(=[N])[O])[C])=O)OC([C]=[C]1)=O)[O])[O];446.2571:[C]([C][C]=[C][C]([C]([C]([C])[C]C([C])=[C][C]([C])C([C][C]([C][C]1[C]C(=NC([C]1)=O)[O])[O])=O)[O])[O])[C]=[C];447.2606:[C]([C][C]=[C][C]([C]([C]([C])[C]C([C])=[C][C]([C])C([C][C]([C][C]1[C]C(=NC([C]1)=O)[O])[O])=O)[O])[O])[C]=[C];448.2528:[C]1[C][C]=[C][C]([C]([C]([C])[C](C([C])=[C][C]([C])C([C][C]([C][C]([C])[C][C]=O)[O])=O)OC([C]=[C]1)=O)[O])[O];462.2542:[C]([C][C]=[C])[C]=[C]C(=O)O[C](C([C])=[C][C]([C])C([C][C]([C][C]1[C]C(=NC([C]1)=O)[O])[O])=O)[C]([C])[C][O];463.2492:[C]1[C][C]=[C][C]([C]([C]([C])[C](C([C])=[C][C]([C])C([C][C]([C][C]([C]C(=[N])[O])[C])[O])=O)OC([C]=[C]1)=O)[O])[O];464.2674:[C]1[C][C]=[C][C]([C]([C]([C])[C](C([C])=[C][C]([C])C([C][C]([C][C]([C]C(=[N])[O])[C])[O])=O)OC([C]=[C]1)=O)[O])[O];465.2729:[C]1[C][C]=[C][C]([C]([C]([C])[C](C([C])=[C][C]([C])C([C][C]([C][C]([C]C(=[N])[O])[C])[O])=O)OC([C]=[C]1)=O)[O])[O] 491.251917144 CNP0254496 C26H37NO8 81.0699:[C6H8]+H+;392.2259:[C22H32O6]+;393.2283:[C22H32O6]+H+;408.2184:[C22H32O7]+;409.2209:[C21H31NO7]+;410.2346:[C22H32O7+H]+H+;411.2392:[C21H31NO7+H]+H+;426.2328:[C22H33NO7+2H]+H+;427.2355:[C25H35NO5-2H]+;428.2461:[C25H35NO5-H]+;429.2512:[C25H35NO5]+;444.2406:[C25H35NO6-H]+;445.243:[C25H35NO6]+;446.2571:[C25H37NO6-H]+;447.2606:[C25H37NO6]+;448.2528:[C25H36O7]+;462.2542:[C25H35NO7]+H+;463.2492:[C25H37NO7]+;464.2674:[C25H37NO7]+H+;465.2729:[C25H37NO7+H]+H+ UHFFFAOYSA BCGQJEGLKJUGLG 1181.0281706080525 81.0699_54.5;392.2259_207.6;393.2283_59.7;408.2184_181.6;409.2209_93.4;410.2346_596.8;411.2392_97.3;426.2328_324.4;427.2355_71.4;428.2461_700.6;429.2512_259.5;444.2406_856.3;445.243_311.4;446.2571_999.0;447.2606_324.4;448.2528_61.0;462.2542_272.5;463.2492_61.0;464.2674_454.1;465.2729_155.7 20 23 937 937_CNP0254496 1.0 0.9925173615100134 InChI=1S/C26H37NO8/c1-16(9-5-3-4-6-10-18(28)13-24(30)31)33-26-22(29)14-23(17(2)34-26)35-25(32)20-15-27-21-12-8-7-11-19(20)21/h7-8,11-12,15-18,22-23,26-29H,3-6,9-10,13-14H2,1-2H3,(H,30,31) 1572.0;1920.0;2020.0;808.0;708.0;708.0;808.0;448.0;348.0;348.0;448.0;1639.0;696.0;796.0;1639.0;2144.0 2 393.2283:[C]([C][C][C][C]([C])O[C]1[C]([C][C]([C]([C])O1)OC(c2[c]n[c]c2[c])=O)[O])[C][C][C][O];409.2209:[C]([C][C][C][C]([C])O[C]O[C]([C])[C]OC(c1[c]n[c]c1[c])=O)[C][C][C]([C]C(=O)[O])[O];411.2392:[C]([C][C][C][C]([C])O[C]O[C]([C])[C]([C])OC(c1[c]n[c][c]1)=O)[C][C][C]([C]C(=O)[O])[O];426.2328:[C]([C][C][C][C]([C])O[C]1[C]([C][C]([C]([C])O1)OC(c2[c]nc3[c][c][c][c]c23)=O)[O])[C][C][C][C];427.2355:[C]([C][C][C][C]([C])O[C]1[C]([C][C]([C]([C])O1)OC(c2[c]nc3[c][c][c][c]c23)=O)[O])[C][C][C][C];428.2461:[C]([C][C][C][C]([C])O[C]1[C]([C][C]([C]([C])O1)OC(c2[c]nc3[c][c][c][c]c23)=O)[O])[C][C][C][C];429.2512:[C]([C][C][C][C]([C])O[C]1[C]([C][C]([C]([C])O1)OC(c2[c]nc3[c][c][c][c]c23)=O)[O])[C][C][C][C];444.2406:[C]([C][C][C][C]([C])O[C]1[C]([C][C]([C]([C])O1)OC(c2[c]nc3[c][c][c][c]c23)=O)[O])[C][C][C]([C])[O];445.243:[C]([C][C][C][C]([C])O[C]1[C]([C][C]([C]([C])O1)OC(c2[c]nc3[c][c][c][c]c23)=O)[O])[C][C][C]([C])[O];446.2571:[C]([C][C][C][C]([C])O[C]1[C]([C][C]([C]([C])O1)OC(c2[c]nc3[c][c][c][c]c23)=O)[O])[C][C][C]([C])[O];447.2606:[C]([C][C][C][C]([C])O[C]1[C]([C][C]([C]([C])O1)OC(c2[c]nc3[c][c][c][c]c23)=O)[O])[C][C][C]([C])[O];448.2528:[C]([C][C][C][C]([C])O[C]O[C]([C])[C]([C])OC(c1[c]nc2[c][c][c][c]c12)=O)[C][C][C]([C][C][O])[O];462.2542:[C]([C][C][C][C]([C])O[C]O[C]([C])[C]([C])OC(c1[c]nc2[c][c][c][c]c12)=O)[C][C][C]([C]C(=O)[O])[O];463.2492:[C]([C][C][C][C]([C])O[C]O[C]([C])[C]([C])OC(c1[c]nc2[c][c][c][c]c12)=O)[C][C][C]([C]C(=O)[O])[O];464.2674:[C]([C][C][C][C]([C])O[C]([C][O])O[C]([C])[C]OC(c1[c]nc2[c][c][c][c]c12)=O)[C][C][C]([C][C][O])[O];465.2729:[C]([C][C][C][C]([C])O[C][C]([C][C]([C][C])OC(c1[c]nc([c][c])c1[c])=O)[O])[C][C][C]([C]C(=O)[O])[O] 491.251917144 CNP0083082 C26H37NO8 393.2283:[C21H31NO6]+;409.2209:[C21H30NO7]+H+;411.2392:[C21H31NO7+H]+H+;426.2328:[C25H33NO5-H]+;427.2355:[C25H33NO5]+;428.2461:[C25H33NO5]+H+;429.2512:[C25H33NO5+H]+H+;444.2406:[C25H35NO6-H]+;445.243:[C25H35NO6]+;446.2571:[C25H35NO6]+H+;447.2606:[C25H35NO6+H]+H+;448.2528:[C25H35NO6+2H]+H+;462.2542:[C25H35NO7]+H+;463.2492:[C25H35NO7+H]+H+;464.2674:[C25H35NO7+2H]+H+;465.2729:[C25H36NO7+2H]+H+ UHFFFAOYSA QHLYWGFFZVVDPY 1172.190963760902 393.2283_59.7;409.2209_93.4;411.2392_97.3;426.2328_324.4;427.2355_71.4;428.2461_700.6;429.2512_259.5;444.2406_856.3;445.243_311.4;446.2571_999.0;447.2606_324.4;448.2528_61.0;462.2542_272.5;463.2492_61.0;464.2674_454.1;465.2729_155.7 16 23 937 937_CNP0083082 0.014015277994319631 0.9925173615100134 InChI=1S/C26H37NO8/c1-17-23(35-25(32)20-16-27-21-12-8-7-11-19(20)21)15-22(29)26(34-17)33-13-9-5-3-2-4-6-10-18(28)14-24(30)31/h7-8,11-12,16-18,22-23,26-29H,2-6,9-10,13-15H2,1H3,(H,30,31) 1572.0;1920.0;2020.0;808.0;708.0;708.0;808.0;448.0;348.0;348.0;448.0;1639.0;696.0;796.0;1639.0;2144.0 2 393.2283:[C]([C][C][C][C][C][O])[C][C][C]O[C]1[C]([C][C]([C]([C])O1)OC(c2[c]n[c]c2[c])=O)[O];409.2209:[C]([C][C][C][C][C]([C]C(=O)[O])[O])[C][C][C]O[C]O[C]([C])[C]OC(c1[c]n[c]c1[c])=O;411.2392:[C]([C][C][C][C][C]([C]C(=O)[O])[O])[C][C][C]O[C]O[C]([C])[C]([C])OC(c1[c]n[c][c]1)=O;426.2328:[C]([C][C][C][C][C][C])[C][C][C]O[C]1[C]([C][C]([C]([C])O1)OC(c2[c]nc3[c][c][c][c]c23)=O)[O];427.2355:[C]([C][C][C][C][C][C])[C][C][C]O[C]1[C]([C][C]([C]([C])O1)OC(c2[c]nc3[c][c][c][c]c23)=O)[O];428.2461:[C]([C][C][C][C][C][C])[C][C][C]O[C]1[C]([C][C]([C]([C])O1)OC(c2[c]nc3[c][c][c][c]c23)=O)[O];429.2512:[C]([C][C][C][C][C][C])[C][C][C]O[C]1[C]([C][C]([C]([C])O1)OC(c2[c]nc3[c][c][c][c]c23)=O)[O];444.2406:[C]([C][C][C][C][C]([C])[O])[C][C][C]O[C]1[C]([C][C]([C]([C])O1)OC(c2[c]nc3[c][c][c][c]c23)=O)[O];445.243:[C]([C][C][C][C][C]([C])[O])[C][C][C]O[C]1[C]([C][C]([C]([C])O1)OC(c2[c]nc3[c][c][c][c]c23)=O)[O];446.2571:[C]([C][C][C][C][C]([C])[O])[C][C][C]O[C]1[C]([C][C]([C]([C])O1)OC(c2[c]nc3[c][c][c][c]c23)=O)[O];447.2606:[C]([C][C][C][C][C]([C])[O])[C][C][C]O[C]1[C]([C][C]([C]([C])O1)OC(c2[c]nc3[c][c][c][c]c23)=O)[O];448.2528:[C]([C][C][C][C][C]([C][C][O])[O])[C][C][C]O[C]O[C]([C])[C]([C])OC(c1[c]nc2[c][c][c][c]c12)=O;462.2542:[C]([C][C][C][C][C]([C]C(=O)[O])[O])[C][C][C]O[C]O[C]([C])[C]([C])OC(c1[c]nc2[c][c][c][c]c12)=O;463.2492:[C]([C][C][C][C][C]([C]C(=O)[O])[O])[C][C][C]O[C]O[C]([C])[C]([C])OC(c1[c]nc2[c][c][c][c]c12)=O;464.2674:[C]([C][C][C][C][C]([C][C][O])[O])[C][C][C]O[C]([C][O])O[C]([C])[C]OC(c1[c]nc2[c][c][c][c]c12)=O;465.2729:[C]([C][C][C][C][C]([C]C(=O)[O])[O])[C][C][C]O[C][C]([C][C]([C][C])OC(c1[c]nc([c][c])c1[c])=O)[O] 491.251917144 CNP0125443 C26H37NO8 393.2283:[C21H31NO6]+;409.2209:[C21H30NO7]+H+;411.2392:[C21H31NO7+H]+H+;426.2328:[C25H33NO5-H]+;427.2355:[C25H33NO5]+;428.2461:[C25H33NO5]+H+;429.2512:[C25H33NO5+H]+H+;444.2406:[C25H35NO6-H]+;445.243:[C25H35NO6]+;446.2571:[C25H35NO6]+H+;447.2606:[C25H35NO6+H]+H+;448.2528:[C25H35NO6+2H]+H+;462.2542:[C25H35NO7]+H+;463.2492:[C25H35NO7+H]+H+;464.2674:[C25H35NO7+2H]+H+;465.2729:[C25H36NO7+2H]+H+ UHFFFAOYSA KNUQGRSJUADXIR 1172.190963760902 393.2283_59.7;409.2209_93.4;411.2392_97.3;426.2328_324.4;427.2355_71.4;428.2461_700.6;429.2512_259.5;444.2406_856.3;445.243_311.4;446.2571_999.0;447.2606_324.4;448.2528_61.0;462.2542_272.5;463.2492_61.0;464.2674_454.1;465.2729_155.7 16 23 937 937_CNP0125443 0.014015277994319631 0.9364397676523876 InChI=1S/C26H37NO8/c1-6-27-11-22(3)8-7-16(32-5)25-19(22)20(29)26(21(25)27)24(33-12-34-26)10-15(31-4)14-9-23(25,30)18(24)17(14)35-13(2)28/h14-19,21,30H,6-12H2,1-5H3 1449.0;1170.0;1201.0;1170.0;1349.0;1449.0;1280.0;1180.0;1080.0;1080.0;820.0;720.0;720.0;820.0;1256.0;720.0;696.0;696.0;796.0 2 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491.251917144 CNP0234885 C26H37NO8 81.0699:[C6H10-H]+;392.2259:[C22H29O6+2H]+H+;393.2283:[C21H28NO6+2H]+H+;408.2184:[C22H29O7+2H]+H+;409.2209:[C21H31NO7]+;411.2392:[C21H31NO7+H]+H+;426.2328:[C25H34NO5-2H]+;427.2355:[C25H34NO5-H]+;428.2461:[C25H34NO5]+;429.2512:[C25H34NO5]+H+;444.2406:[C25H35NO6-H]+;445.243:[C25H35NO6]+;446.2571:[C25H35NO6]+H+;447.2606:[C25H35NO6+H]+H+;448.2528:[C25H35NO6+2H]+H+;462.2542:[C25H35NO7]+H+;463.2492:[C25H37NO7]+;464.2674:[C25H37NO7]+H+;465.2729:[C25H37NO7+H]+H+ UHFFFAOYSA JGUCDDHPUGUZEN 1105.961745675129 81.0699_54.5;392.2259_207.6;393.2283_59.7;408.2184_181.6;409.2209_93.4;411.2392_97.3;426.2328_324.4;427.2355_71.4;428.2461_700.6;429.2512_259.5;444.2406_856.3;445.243_311.4;446.2571_999.0;447.2606_324.4;448.2528_61.0;462.2542_272.5;463.2492_61.0;464.2674_454.1;465.2729_155.7 19 23 937 937_CNP0234885 0.013454087636492288 0.8972163355740047 InChI=1S/C26H37NO8/c1-6-27-11-22(3)8-7-16(31-4)25-19(22)20(35-13(2)28)26(21(25)27)24(33-12-34-26)10-15(29)14-9-23(25,30)18(24)17(14)32-5/h7-8,14-21,29-30H,6,9-12H2,1-5H3 1349.0;1170.0;1201.0;1170.0;1244.0;1492.0;1280.0;1180.0;1080.0;1080.0;820.0;720.0;720.0;820.0;1616.0;696.0;796.0;1404.0;1504.0 2 81.0699:[C](=[C])C([C])([C])[C];392.2259:[C]1=[C][C](C23[C]([C]C4([C]2)C5([C][C]([C]6[C]C3([C]5[C]6O[C])[O])[O])O[C]O4)C1([C])[C])O[C];393.2283:[C]1=[C][C](C23[C]C1([C])[C][N][C]2[C]4C5([C][C]([C]6[C]C3([C]5[C]6O[C])[O])[O])O[C]O4)O[C];408.2184:[C]1=[C][C](C23[C]([C](C4([C]2)C5([C][C]([C]6[C]C3([C]5[C]6O[C])[O])[O])O[C]O4)[O])C1([C])[C])O[C];409.2209:C([C])(=O)O[C]1[C]2[C]([C])[C]N([C])[C]3[C]2C4([C][C]5[C]([C]C6([C]4[C]5O[C])C13O[C]O6)[O])[O];411.2392:[C]([C])N1[C][C]([C])[C][C](C2([C]1)C3([C][C]([C]4[C][C]([C]3[C]4O[C])[O])[O])O[C]O2)OC([C])=O;426.2328:[C]([C])N1[C]C2([C])[C]=[C][C](C34[C]2[C]([C]([C]31)[C]5[C][C][C]6[C]C4([C]5[C]6O[C])[O])OC([C])=O)O[C];427.2355:[C]([C])N1[C]C2([C])[C]=[C][C](C34[C]2[C]([C]([C]31)[C]5[C][C][C]6[C]C4([C]5[C]6O[C])[O])OC([C])=O)O[C];428.2461:[C]([C])N1[C]C2([C])[C]=[C][C](C34[C]2[C]([C]([C]31)[C]5[C][C][C]6[C]C4([C]5[C]6O[C])[O])OC([C])=O)O[C];429.2512:[C]([C])N1[C]C2([C])[C]=[C][C](C34[C]2[C]([C]([C]31)[C]5[C][C][C]6[C]C4([C]5[C]6O[C])[O])OC([C])=O)O[C];444.2406:[C]([C])N1[C]C2([C])[C]=[C][C](C34[C]2[C]([C]([C]31)[C]5[C][C]([C]6[C]C4([C]5[C]6O[C])[O])[O])OC([C])=O)O[C];445.243:[C]([C])N1[C]C2([C])[C]=[C][C](C34[C]2[C]([C]([C]31)[C]5[C][C]([C]6[C]C4([C]5[C]6O[C])[O])[O])OC([C])=O)O[C];446.2571:[C]([C])N1[C]C2([C])[C]=[C][C](C34[C]2[C]([C]([C]31)[C]5[C][C]([C]6[C]C4([C]5[C]6O[C])[O])[O])OC([C])=O)O[C];447.2606:[C]([C])N1[C]C2([C])[C]=[C][C](C34[C]2[C]([C]([C]31)[C]5[C][C]([C]6[C]C4([C]5[C]6O[C])[O])[O])OC([C])=O)O[C];448.2528:[C]([C])N1[C]C2([C])[C]=[C][C](C34[C]2[C](C([C]31)([C]([C])[C]5[C]([C][C]C54[O])O[C])O[C])OC([C])=O)O[C];462.2542:[C]([C])N1[C]C2([C])[C]=[C][C](C34[C]2[C](C5([C]31)C([C])([C]6[C]([C][C]C64[O])O[C])O[C]O5)OC([C])=O)O[C];463.2492:[C]([C])N1[C]C2([C])[C]=[C][C](C34[C]2[C](C5([C]31)C([C])([C]6[C]([C][C]C64[O])O[C])O[C]O5)OC([C])=O)O[C];464.2674:[C]([C])N1[C]C2([C])[C]=[C][C](C3([C]2[C]([C]([C]31)O[C])OC([C])=O)C4([C][C]([C]([C])[O])[C]([C]4)O[C])[O])O[C];465.2729:[C]([C])N1[C]C2([C])[C]=[C][C](C3([C]2[C]([C]([C]31)O[C])OC([C])=O)C4([C][C]([C]([C])[O])[C]([C]4)O[C])[O])O[C] 491.2519171439999 CNP0424730 C26H37NO8 81.0699:[C6H8]+H+;392.2259:[C22H29O6+2H]+H+;393.2283:[C21H28NO6+2H]+H+;408.2184:[C22H29O7+2H]+H+;409.2209:[C21H28NO7+2H]+H+;411.2392:[C21H31NO7+H]+H+;426.2328:[C25H34NO5-2H]+;427.2355:[C25H34NO5-H]+;428.2461:[C25H34NO5]+;429.2512:[C25H34NO5]+H+;444.2406:[C25H35NO6-H]+;445.243:[C25H35NO6]+;446.2571:[C25H35NO6]+H+;447.2606:[C25H35NO6+H]+H+;448.2528:[C25H35NO6+2H]+H+;462.2542:[C25H35NO7]+H+;463.2492:[C25H35NO7+H]+H+;464.2674:[C25H37NO7]+H+;465.2729:[C25H37NO7+H]+H+ UHFFFAOYSA IWDNFYTUTCUHPW 1059.6377674426271 81.0699_54.5;392.2259_207.6;393.2283_59.7;408.2184_181.6;409.2209_93.4;411.2392_97.3;426.2328_324.4;427.2355_71.4;428.2461_700.6;429.2512_259.5;444.2406_856.3;445.243_311.4;446.2571_999.0;447.2606_324.4;448.2528_61.0;462.2542_272.5;463.2492_61.0;464.2674_454.1;465.2729_155.7 19 23 937 937_CNP0424730 0.013304782400170816 0.8714206859050861 InChI=1S/C29H34N2O5/c1-19-15-26(33)35-28-22-9-12-29(2,3)36-23(22)16-24(27(19)28)34-18-25(32)30-21-10-13-31(14-11-21)17-20-7-5-4-6-8-20/h4-8,15-16,21H,9-14,17-18H2,1-3H3,(H,30,32)/p+1 1729.0;1056.0;1056.0;1056.0;1156.0;1256.0;1224.0;1168.0;1068.0;1168.0;1068.0;808.0;708.0;808.0;708.0;708.0;808.0 2 81.0699:[c]([c])c([c][c])[C];393.2283:[c]1[c][c][c]c([c]1)[C]N2[C][C][C]([C][C]2)[N+]=C([C]Oc3[c]c4c([C][C][C]([C])O4)[c][c]3)[O];408.2184:[c]1[c][c][c]c([c]1)[C]N2[C][C][C]([C][C]2)[N+]=C([C]Oc3[c]c4c([C][C][C]([C])O4)c([c]3)o)[O];409.2209:[c]1[c][c][c]c([c]1)[C]N2[C][C][C]([C][C]2)[N+]=C([C]Oc3[c]c4c([C][C][C]([C])O4)c([c]3)o)[O];410.2346:[c]1[c][c][c]c([c]1)[C]N2[C][C][C]([C][C]2)[N+]=C([C]Oc3[c]c4c([C][C][C]([C])O4)c([c]3)o)[O];411.2392:[c]1[c][c][c]c([c]1)[C]N2[C][C][C]([C][C]2)[N+]=C([C]Oc3[c]c4c([C][C][C]([C])O4)c([c]3)o)[O];427.2355:[C]1[C]c2c([c]c(c3c([C])[c]c(=O)oc23)O[C]C(=[N+][C]4[C][C]N([C][C]4)[C][c])[O])OC1([C])[C];428.2461:[c]1[c][c][c]c([c]1)[C]N2[C][C][C]([C][C]2)[N+]=[C][C]Oc3[c]c4c([C][C]C([C])([C])O4)[c]c3c([C])[c];429.2512:[c]1[c][c][c]c([c]1)[C]N2[C][C][C]([C][C]2)[N+]=[C][C]Oc3[c]c4c([C][C]C([C])([C])O4)[c]c3c([C])[c];444.2406:[c]1[c][c][c]c([c]1)[C]N2[C][C][C]([C][C]2)[N+]=[C][C]Oc3[c]c4c([C][C]C([C])([C])O4)c(c3c([C])[c])o;445.243:[c]1[c][c][c]c([c]1)[C]N2[C][C][C]([C][C]2)[N+]=[C][C]Oc3[c]c4c([C][C]C([C])([C])O4)c(c3c([C])[c])o;446.2571:[c]1[c][c][c]c([c]1)[C]N2[C][C][C]([C][C]2)[N+]=C([C]Oc3[c]c4c([C][C]C([C])([C])O4)[c]c3c([C])[c])[O];447.2606:[c]1[c][c][c]c([c]1)[C]N2[C][C][C]([C][C]2)[N+]=C([C]Oc3[c]c4c([C][C]C([C])([C])O4)[c]c3c([C])[c])[O];462.2542:[c]1[c][c][c]c([c]1)[C]N2[C][C][C]([C][C]2)[N+]=C([C]Oc3[c]c4c([C][C]C([C])([C])O4)c(c3c([C])[c])o)[O];463.2492:[c]1[c][c][c]c([c]1)[C]N2[C][C][C]([C][C]2)[N+]=C([C]Oc3[c]c4c([C][C]C([C])([C])O4)c(c3c([C])[c])o)[O];464.2674:[c]1[c][c][c]c([c]1)[C]N2[C][C][C]([C][C]2)[N+]=C([C]Oc3[c]c4c([C][C]C([C])([C])O4)c(c3c([C])[c])o)[O];465.2729:[c]1[c][c][c]c([c]1)[C]N2[C][C][C]([C][C]2)[N+]=C([C]Oc3[c]c4c([C][C]C([C])([C])O4)c(c3c([C])[c])o)[O] 491.25404864009 CNP0333513 C29H35N2O5+ 81.0699:[C6H6+2H]+H+;393.2283:[C24H28N2O3]+H+;408.2184:[C24H28N2O4]+;409.2209:[C24H28N2O4]+H+;410.2346:[C24H28N2O4+H]+H+;411.2392:[C24H28N2O4+2H]+H+;427.2355:[C24H30N2O5]+H+;428.2461:[C28H33N2O2-H]+;429.2512:[C28H33N2O2]+;444.2406:[C28H33N2O3-H]+;445.243:[C28H33N2O3]+;446.2571:[C28H35N2O3-H]+;447.2606:[C28H35N2O3]+;462.2542:[C28H35N2O4-H]+;463.2492:[C28H35N2O4]+;464.2674:[C28H35N2O4]+H+;465.2729:[C28H35N2O4+H]+H+ UHFFFAOYSA ZXYDZMCYGIOPHW 1029.172378504498 81.0699_54.5;393.2283_59.7;408.2184_181.6;409.2209_93.4;410.2346_596.8;411.2392_97.3;427.2355_71.4;428.2461_700.6;429.2512_259.5;444.2406_856.3;445.243_311.4;446.2571_999.0;447.2606_324.4;462.2542_272.5;463.2492_61.0;464.2674_454.1;465.2729_155.7 17 23 937 937_CNP0333513 0.01346110473360432 0.8196111079071564 InChI=1S/C26H37NO8/c1-12-14-7-8-15-24-16-9-10-23(3,4)18(24)21(31)26(32,25(15,19(12)29)20(14)30)35-22(24)34-17(33-16)6-5-11-27-13(2)28/h14-18,20-22,30-32H,1,5-11H2,2-4H3,(H,27,28) 1392.0;1044.0;1144.0;1001.0;1101.0;1201.0;1392.0;1392.0;1592.0;1156.0;1056.0;1056.0;1156.0;1256.0;696.0;696.0;696.0;796.0 2 81.0699:[C]([C][C][C]=[C])[C];392.2259:[C]([C])[C]1O[C]2[C][C]C([C])([C])[C]3[C](C4([C]5[C]([C][C][C]([C]=[C])[C]5[O])C23[C](O1)O4)[O])[O];393.2283:[C]([C])[C]1O[C]2[C][C]C([C])([C])[C]3[C](C4([C]5[C]([C][C][C]([C]=[C])[C]5[O])C23[C](O1)O4)[O])[O];408.2184:[C]([C][C])[C]1O[C]2[C][C]C([C])([C])[C]3[C](C4(C5([C]([C][C][C][C]5[O])C23[C](O1)O4)[C]=O)[O])[O];409.2209:[C]([C][C])[C]1O[C]2[C][C]C([C])([C])[C]3[C](C4(C5([C]([C][C][C][C]5[O])C23[C](O1)O4)[C]=O)[O])[O];410.2346:[C]([C][C])[C]1O[C]2[C][C]C([C])([C])[C]3[C](C4(C5([C]([C][C][C][C]5[O])C23[C](O1)O4)[C]=O)[O])[O];411.2392:[C]([C][C]N=C([C])[O])[C]1O[C]([C])C23[C]([C])[C]([C][O])C([C]([C]2C([C])([C])[C])[O])([O])O[C]3O1;426.2328:[C]([C][C]N=C([C])[O])[C]1O[C]2[C][C]C([C])([C])[C]3[C]([C]([O])O[C](C23[C][C][C][C][C][O])O1)[O];427.2355:[C]([C][C]N=C([C])[O])[C]1O[C]2[C][C]C([C])([C])[C]3[C](C4(C([C]C23[C](O1)O4)([C]=O)[C][O])[O])[O];444.2406:[C]([C][C]N=[C][C])[C]1O[C]2[C][C]C([C])([C])[C]3[C](C4([C]5[C]([C][C][C]([C]=[C])[C]5[O])C23[C](O1)O4)[O])[O];445.243:[C]([C][C]N=[C][C])[C]1O[C]2[C][C]C([C])([C])[C]3[C](C4([C]5[C]([C][C][C]([C]=[C])[C]5[O])C23[C](O1)O4)[O])[O];446.2571:[C]([C][C]N=[C][C])[C]1O[C]2[C][C]C([C])([C])[C]3[C](C4([C]5[C]([C][C][C]([C]=[C])[C]5[O])C23[C](O1)O4)[O])[O];447.2606:[C]([C][C]N=[C][C])[C]1O[C]2[C][C]C([C])([C])[C]3[C](C4([C]5[C]([C][C][C]([C]=[C])[C]5[O])C23[C](O1)O4)[O])[O];448.2528:[C]([C][C]N=[C][C])[C]1O[C]2[C][C]C([C])([C])[C]3[C](C4([C]5[C]([C][C][C]([C]=[C])[C]5[O])C23[C](O1)O4)[O])[O];462.2542:[C]([C][C]N=C([C])[O])[C]1O[C]2[C][C]C([C])([C])[C]3[C](C4([C]5[C]([C][C][C]C(=[C])C5=O)C23[C](O1)O4)[O])[O];463.2492:[C]([C][C]N=C([C])[O])[C]1O[C]2[C][C]C([C])([C])[C]3[C](C4([C]5[C]([C][C][C]([C]=[C])[C]5[O])C23[C](O1)O4)[O])[O];464.2674:[C]([C][C]N=C([C])[O])[C]1O[C]2[C][C]C([C])([C])[C]3[C](C4([C]5[C]([C][C][C]([C]=[C])[C]5[O])C23[C](O1)O4)[O])[O];465.2729:[C]([C][C]N=C([C])[O])[C]1O[C]2[C][C]C([C])([C])[C]3[C](C4([C]5[C]([C][C][C]([C]=[C])[C]5[O])C23[C](O1)O4)[O])[O] 491.251917144 CNP0152605 C26H37NO8 81.0699:[C6H8]+H+;392.2259:[C22H31O6]+H+;393.2283:[C22H31O6+H]+H+;408.2184:[C22H31O7]+H+;409.2209:[C22H31O7+H]+H+;410.2346:[C22H31O7+2H]+H+;411.2392:[C21H32NO7]+H+;426.2328:[C22H35NO7]+H+;427.2355:[C21H30NO8+2H]+H+;444.2406:[C25H35NO6-H]+;445.243:[C25H35NO6]+;446.2571:[C25H35NO6]+H+;447.2606:[C25H35NO6+H]+H+;448.2528:[C25H35NO6+2H]+H+;462.2542:[C25H35NO7]+H+;463.2492:[C25H37NO7]+;464.2674:[C25H37NO7]+H+;465.2729:[C25H37NO7+H]+H+ UHFFFAOYSA OPMIIISEUNUWGG 967.983807381628 81.0699_54.5;392.2259_207.6;393.2283_59.7;408.2184_181.6;409.2209_93.4;410.2346_596.8;411.2392_97.3;426.2328_324.4;427.2355_71.4;444.2406_856.3;445.243_311.4;446.2571_999.0;447.2606_324.4;448.2528_61.0;462.2542_272.5;463.2492_61.0;464.2674_454.1;465.2729_155.7 18 23 937 937_CNP0152605 0.012593540223131715 0.758274728101309 InChI=1S/C32H33N3O2/c1-3-22-15-17-24(18-16-22)26-20-35-28(36)21-34(19-9-12-23-10-5-4-6-11-23)31(37)32(35,2)30-29(26)25-13-7-8-14-27(25)33-30/h4-8,10-11,13-18,26,33H,3,9,12,19-21H2,1-2H3 1224.0;2649.0;1834.0;1834.0;1834.0;1834.0;1224.0;1224.0;1324.0;2184.0;1596.0;1496.0;1396.0;710.0;753.0;653.0;653.0;753.0 2 81.0699:[C]([C])c([c])[c][c];392.2259:[C]([C])c1[c][c]c([c][c]1)[C]2[C]N3C([C]N([C][C][C]c([c][c])[c])C(C3([C])c([c]2)[n])=O)=O;408.2184:[c]1[c][c][c]c([c]1)[C][C][C][N]C(C2([C])c3c(c4[c][c][c][c]c4n3)[C]([C][N]2)c([c][c])[c][c])=O;409.2209:[c]1[c][c][c]c([c]1)[C][C][C][N]C(C2([C])c3c(c4[c][c][c][c]c4n3)[C]([C][N]2)c([c][c])[c][c])=O;410.2346:[C]([C])c1[c][c]c([c][c]1)[C]2[C][N]C([C])(c3c2c4[c][c][c][c]c4n3)C([N][C][C][C][c][c][c])=O;411.2392:[C]([C])c1[c][c]c([c][c]1)[C]2[C][N]C([C])(c3c2c4[c][c][c][c]c4n3)C([N][C][C][C][c][c][c])=O;426.2328:[C]([C])c1[c][c]c([c][c]1)[C]2[C]N3C([C]N([C][C][C][c])C(C3([C])c4c2c5[c][c][c][c]c5n4)=O)=O;427.2355:[C]([C])c1[c][c]c([c][c]1)[C]2[C]N3C([C]N([C][C][C][c])C(C3([C])c4c2c5[c][c][c][c]c5n4)=O)=O;428.2461:[C]([C])c1[c][c]c([c][c]1)[C]2[C]N3C([C]N([C][C][C][c])C(C3([C])c4c2c5[c][c][c][c]c5n4)=O)=O;429.2512:[C]([C])c1[c][c]c([c][c]1)[C][C]N2C([C]N([C][C][C]c3[c][c][c][c][c]3)C(C2([C])[c]n[c][c])=O)=O;445.243:[C]([C])c1[c][c]c([c][c]1)[C]2[C][N]C([C])(c3c2c4[c][c][c][c]c4n3)[C]N([C][C][C]c5[c][c][c][c][c]5)[C];446.2571:[C]([C])c1[c][c]c([c][c]1)[C]2[C][N]C([C])(c3c2c4[c][c][c][c]c4n3)[C]N([C][C][C]c5[c][c][c][c][c]5)[C];447.2606:[C]([C])c1[c][c]c([c][c]1)[C]2[C][N]C([C])(c3c2c4[c][c][c][c]c4n3)[C]N([C][C][C]c5[c][c][c][c][c]5)[C];448.2528:[C]([C])c1[c][c]c([c][c]1)[C]2[C][N]C([C])(c3c2c4[c][c][c][c]c4n3)C([N][C][C][C]c5[c][c][c][c][c]5)=O;462.2542:[C]([C])c1[c][c]c([c][c]1)[C]2[C][N]C([C])(c3c2c4[c][c][c][c]c4n3)C(N([C][C][C]c5[c][c][c][c][c]5)[C])=O;463.2492:[C]([C])c1[c][c]c([c][c]1)[C]2[C][N]C([C])(c3c2c4[c][c][c][c]c4n3)C(N([C][C][C]c5[c][c][c][c][c]5)[C])=O;464.2674:[C]([C])c1[c][c]c([c][c]1)[C]2[C][N]C([C])(c3c2c4[c][c][c][c]c4n3)C(N([C][C][C]c5[c][c][c][c][c]5)[C])=O;465.2729:[C]([C])c1[c][c]c([c][c]1)[C]2[C][N]C([C])(c3c2c4[c][c][c][c]c4n3)C(N([C][C][C]c5[c][c][c][c][c]5)[C])=O 491.257277296 CNP0218777 C32H33N3O2 81.0699:[C6H8]+H+;392.2259:[C24H27N3O2+2H]+H+;408.2184:[C27H26N3O]+;409.2209:[C27H26N3O]+H+;410.2346:[C27H28N3O]+;411.2392:[C27H28N3O]+H+;426.2328:[C27H28N3O2]+;427.2355:[C27H28N3O2]+H+;428.2461:[C27H28N3O2+H]+H+;429.2512:[C27H30N3O2]+H+;445.243:[C31H33N3-2H]+;446.2571:[C31H33N3-H]+;447.2606:[C31H33N3]+;448.2528:[C30H31N3O-H]+;462.2542:[C31H33N3O-H]+;463.2492:[C31H33N3O]+;464.2674:[C31H33N3O]+H+;465.2729:[C31H33N3O+H]+H+ UHFFFAOYSA XYWSVNIUEPYGSY 895.5438149478073 81.0699_54.5;392.2259_207.6;408.2184_181.6;409.2209_93.4;410.2346_596.8;411.2392_97.3;426.2328_324.4;427.2355_71.4;428.2461_700.6;429.2512_259.5;445.243_311.4;446.2571_999.0;447.2606_324.4;448.2528_61.0;462.2542_272.5;463.2492_61.0;464.2674_454.1;465.2729_155.7 18 23 937 937_CNP0218777 0.023377935374926873 0.7565113012933916 InChI=1S/C32H33N3O2/c1-22(16-17-23-10-4-2-5-11-23)34-21-30(36)35-28(19-18-24-12-6-3-7-13-24)31-26(20-29(35)32(34)37)25-14-8-9-15-27(25)33-31/h2-15,22,28-29,33H,16-21H2,1H3 1529.0;2649.0;2034.0;1934.0;1834.0;1834.0;1224.0;1224.0;1324.0;2184.0;1596.0;1496.0;1396.0;710.0;753.0;653.0;653.0;753.0 2 81.0699:[C]([C][C][C])[c][c];392.2259:[c]1[c][c][c]c([c]1)[C][C][C]2c([c][C][C]3C(N([C]C(N23)=O)[C]([C])[C][C]c([c][c])[c])=O)[n];408.2184:[c]1[c][c][c]c([c]1)[C][C][C]2c3c([C][C](C([N][C]([C])[C][C][c][c][c])=O)[N]2)c4[c][c][c][c]c4n3;409.2209:[c]1[c][c][c]c([c]1)[C][C][C]2c3c([C][C](C([N][C]([C])[C][C][c][c][c])=O)[N]2)c4[c][c][c][c]c4n3;410.2346:[c]1[c][c][c]c([c]1)[C][C][C]2c3c([C][C](C([N][C]([C])[C][C][c][c][c])=O)[N]2)c4[c][c][c][c]c4n3;411.2392:[c]1[c][c][c]c([c]1)[C][C][C]2c3c([C][C](C([N][C]([C])[C][C][c][c][c])=O)[N]2)c4[c][c][c][c]c4n3;426.2328:[c]1[c][c][c]c([c]1)[C][C][C]2c3c([C][C]4C(N([C]C(N24)=O)[C]([C])[C][C][c])=O)c5[c][c][c][c]c5n3;427.2355:[c]1[c][c][c]c([c]1)[C][C][C]2c3c([C][C]4C(N([C]C(N24)=O)[C]([C])[C][C][c])=O)c5[c][c][c][c]c5n3;428.2461:[c]1[c][c][c]c([c]1)[C][C][C]2c3c([C][C]4C(N([C]C(N24)=O)[C]([C])[C][C][c])=O)c5[c][c][c][c]c5n3;429.2512:[c]1[c][c][c]c([c]1)[C][C][C]([C])N2[C]C(N([C]([C][C]c3[c][c][c][c][c]3)[c]n[c][c])[C]([C])C2=O)=O;445.243:[c]1[c][c][c]c([c]1)[C][C][C]([C])N([C])[C][C]2[C]c3c4[c][c][c][c]c4nc3[C]([C][C]c5[c][c][c][c][c]5)[N]2;446.2571:[c]1[c][c][c]c([c]1)[C][C][C]([C])N([C])[C][C]2[C]c3c4[c][c][c][c]c4nc3[C]([C][C]c5[c][c][c][c][c]5)[N]2;447.2606:[c]1[c][c][c]c([c]1)[C][C][C]([C])N([C])[C][C]2[C]c3c4[c][c][c][c]c4nc3[C]([C][C]c5[c][c][c][c][c]5)[N]2;448.2528:[c]1[c][c][c]c([c]1)[C][C][C]([C])[N]C([C]2[C]c3c4[c][c][c][c]c4nc3[C]([C][C]c5[c][c][c][c][c]5)[N]2)=O;462.2542:[c]1[c][c][c]c([c]1)[C][C][C]([C])N([C])C([C]2[C]c3c4[c][c][c][c]c4nc3[C]([C][C]c5[c][c][c][c][c]5)[N]2)=O;463.2492:[c]1[c][c][c]c([c]1)[C][C][C]([C])N([C])C([C]2[C]c3c4[c][c][c][c]c4nc3[C]([C][C]c5[c][c][c][c][c]5)[N]2)=O;464.2674:[c]1[c][c][c]c([c]1)[C][C][C]([C])N([C])C([C]2[C]c3c4[c][c][c][c]c4nc3[C]([C][C]c5[c][c][c][c][c]5)[N]2)=O;465.2729:[c]1[c][c][c]c([c]1)[C][C][C]([C])N([C])C([C]2[C]c3c4[c][c][c][c]c4nc3[C]([C][C]c5[c][c][c][c][c]5)[N]2)=O 491.257277296 CNP0150523 C32H33N3O2 81.0699:[C6H9]+;392.2259:[C24H27N3O2+2H]+H+;408.2184:[C27H28N3O-2H]+;409.2209:[C27H28N3O-H]+;410.2346:[C27H28N3O]+;411.2392:[C27H28N3O]+H+;426.2328:[C27H28N3O2]+;427.2355:[C27H28N3O2]+H+;428.2461:[C27H28N3O2+H]+H+;429.2512:[C27H30N3O2]+H+;445.243:[C31H33N3-2H]+;446.2571:[C31H33N3-H]+;447.2606:[C31H33N3]+;448.2528:[C30H31N3O-H]+;462.2542:[C31H33N3O-H]+;463.2492:[C31H33N3O]+;464.2674:[C31H33N3O]+H+;465.2729:[C31H33N3O+H]+H+ UHFFFAOYSA FITVVARDQARDLR 893.4611582108514 81.0699_54.5;392.2259_207.6;408.2184_181.6;409.2209_93.4;410.2346_596.8;411.2392_97.3;426.2328_324.4;427.2355_71.4;428.2461_700.6;429.2512_259.5;445.243_311.4;446.2571_999.0;447.2606_324.4;448.2528_61.0;462.2542_272.5;463.2492_61.0;464.2674_454.1;465.2729_155.7 18 23 937 937_CNP0150523 0.023579602840135126 0.7430818799484485 InChI=1S/C27H33N5O4/c1-17(33)19-7-9-22(10-8-19)28-26(35)30-23-11-12-24-20-13-18(15-32(24)25(23)34)14-31(16-20)27(36)29-21-5-3-2-4-6-21/h7-12,18,20-21H,2-6,13-16H2,1H3,(H,29,36)(H2,28,30,35) 1670.0;1584.0;1144.0;1244.0;1224.0;1224.0;1406.0;1113.0;1013.0;1013.0;1113.0;1406.0;753.0;653.0;653.0;753.0 2 81.0699:[c]([c])[c][C]([C])[C];393.2283:[C]1[C][C][C][C]([C]1)N=C(N2[C][C]3[C][C]([C]2)c4[c][c]c(c(n4[C]3)=O)N=[C][N]c([c])[c])[O];408.2184:[C]([C])[C]N=C(N1[C][C]2[C][C]([C]1)c3[c][c]c(c(n3[C]2)=O)N=C([N]c4[c][c][c][c][c]4)[O])[O];409.2209:[C]([C])[C]N=C(N1[C][C]2[C][C]([C]1)c3[c][c]c(c(n3[C]2)=O)N=C([N]c4[c][c][c][c][c]4)[O])[O];410.2346:[C]1[C][C][C][C]([C]1)N=C(N2[C][C]3[C][C]([C]2)c4[c][c]c(c(n4[C]3)=O)N=C([N]c([c])[c])[O])[O];411.2392:[C]1[C][C][C][C]([C]1)N=C(N2[C][C]3[C][C]([C]2)c4[c][c]c(c(n4[C]3)=O)N=C([N]c([c])[c])[O])[O];427.2355:[C]1[C][C][C][C]([C]1)N=C([N][C][C][C]nc(c([c])N=C([N]c2[c][c]c([c][c]2)C([C])=O)[O])=O)[O];444.2406:[C]1[C][C][C][C]([C]1)N=C(N2[C][C]3[C][C]([C]2)c([c][c][c]N=[C][N]c4[c][c]c([c][c]4)C([C])=O)n[C]3)[O];445.243:[C]1[C][C][C][C]([C]1)N=C(N2[C][C]3[C][C]([C]2)c([c][c][c]N=[C][N]c4[c][c]c([c][c]4)C([C])=O)n[C]3)[O];446.2571:[C]1[C][C][C][C]([C]1)N=C(N2[C][C]3[C][C]([C]2)c([c][c][c]N=[C][N]c4[c][c]c([c][c]4)C([C])=O)n[C]3)[O];447.2606:[C]1[C][C][C][C]([C]1)N=C(N2[C][C]3[C][C]([C]2)c([c][c][c]N=[C][N]c4[c][c]c([c][c]4)C([C])=O)n[C]3)[O];448.2528:[C]([C])[C][C]([C][C])N=C(N1[C][C]([C][C]([C]1)[c][c][c][c]N=C([N]c2[c][c]c([c][c]2)C([C])=O)[O])[C])[O];462.2542:[C]1[C][C][C][C]([C]1)N=C(N2[C][C]3[C][C]([C]2)c([c][c][c]N=C([N]c4[c][c]c([c][c]4)C([C])=O)[O])n[C]3)[O];463.2492:[C]1[C][C][C][C]([C]1)N=C(N2[C][C]3[C][C]([C]2)c([c][c][c]N=C([N]c4[c][c]c([c][c]4)C([C])=O)[O])n[C]3)[O];464.2674:[C]1[C][C][C][C]([C]1)N=C(N2[C][C]3[C][C]([C]2)c([c][c][c]N=C([N]c4[c][c]c([c][c]4)C([C])=O)[O])n[C]3)[O];465.2729:[C]1[C][C][C][C]([C]1)N=C(N2[C][C]3[C][C]([C]2)c([c][c][c]N=C([N]c4[c][c]c([c][c]4)C([C])=O)[O])n[C]3)[O] 491.253254536 CNP0382833 C27H33N5O4 81.0699:[C6H7+H]+H+;393.2283:[C22H26N5O2]+H+;408.2184:[C22H24N5O3+H]+H+;409.2209:[C22H24N5O3+2H]+H+;410.2346:[C22H28N5O3]+;411.2392:[C22H28N5O3]+H+;427.2355:[C22H27N5O4+H]+H+;444.2406:[C26H31N5O2-H]+;445.243:[C26H31N5O2]+;446.2571:[C26H31N5O2]+H+;447.2606:[C26H31N5O2+H]+H+;448.2528:[C26H33N4O3-H]+;462.2542:[C26H33N5O3-H]+;463.2492:[C26H33N5O3]+;464.2674:[C26H33N5O3]+H+;465.2729:[C26H33N5O3+H]+H+ UHFFFAOYSA KMZORYWEFWZNHX 877.6006332875085 81.0699_54.5;393.2283_59.7;408.2184_181.6;409.2209_93.4;410.2346_596.8;411.2392_97.3;427.2355_71.4;444.2406_856.3;445.243_311.4;446.2571_999.0;447.2606_324.4;448.2528_61.0;462.2542_272.5;463.2492_61.0;464.2674_454.1;465.2729_155.7 16 23 937 937_CNP0382833 0.012841631559391433 0.7280188137989422 InChI=1S/C29H34N2O5/c1-30-22-12-10-19-16-26(34-3)28(35-4)29(36-5)27(19)20-11-13-23(24(32)17-21(20)22)31-15-14-18-8-6-7-9-25(18)33-2/h6-9,11,13,16-17,22,30H,10,12,14-15H2,1-5H3,(H,31,32)/p+1 1629.0;1224.0;1324.0;1224.0;1224.0;1324.0;1729.0;2548.0;2648.0;1103.0;1203.0;1303.0;796.0;696.0;696.0;796.0 2 81.0699:[c][c][c][c][C][C];393.2283:[c]1[c][c]c([C][C][N]c2[c][c]c-3c([c]c2=O)[C]([C][C][c]c3[c]O[C])[N+][C])c([c]1)O[C];408.2184:[C]1[C]c2[c]c(c(c(c2-c3[c][c]c(c([c]c3[C]1[N+][C])=O)[N][C][C][c][c])O[C])O[C])O[C];409.2209:[C]1[C]c2[c]c(c(c(c2-c3[c][c]c(c([c]c3[C]1[N+][C])=O)[N][C][C][c][c])O[C])O[C])O[C];410.2346:[C]1[C]c2[c]c(c(c(c2-c3[c][c]c(c([c]c3[C]1[N+][C])=O)[N][C][C][c][c])O[C])O[C])O[C];411.2392:[C]1[C]c2[c]c(c(c(c2-c3[c][c]c(c([c]c3[C]1[N+][C])=O)[N][C][C][c][c])O[C])O[C])O[C];427.2355:[C]1[C]c2[c]c(c(c(c2-c3[c][c]c(c([c]c3[C]1[N+])=O)[N][C][C][c][c]O[C])O[C])O[C])O[C];428.2461:[C]1[C]c2[c]c(c(c(c2-[c]c([c]c([c][N][C][C][c]c([c])O[C])=O)[C]1[N+][C])O[C])O[C])O[C];429.2512:[C]1[C]c2[c]c(c(c(c2-[c]c([c]c([c][N][C][C][c]c([c])O[C])=O)[C]1[N+][C])O[C])O[C])O[C];444.2406:[c]1[c][c]c([C][C][N]c2[c][c]c-3c([c][c]2)[C]([C][C]c4[c]c(c(c(c43)O[C])O[C])O[C])[N+][C])[c][c]1;445.243:[c]1[c][c]c([C][C][N]c2[c][c]c-3c([c][c]2)[C]([C][C]c4[c]c(c(c(c43)O[C])O[C])O[C])[N+][C])[c][c]1;446.2571:[c]1[c][c]c([C][C][N]c2[c][c]c-3c([c][c]2)[C]([C][C]c4[c]c(c(c(c43)O[C])O[C])O[C])[N+][C])[c][c]1;462.2542:[c]1[c][c]c([C][C][N][c][c][c]c-2c([c])[C]([C][C]c3[c]c(c(c(c32)O[C])O[C])O[C])[N+][C])c([c]1)O[C];463.2492:[c]1[c][c]c([C][C][N][c][c][c]c-2c([c])[C]([C][C]c3[c]c(c(c(c32)O[C])O[C])O[C])[N+][C])c([c]1)O[C];464.2674:[c]1[c][c]c([C][C][N][c][c][c]c-2c([c])[C]([C][C]c3[c]c(c(c(c32)O[C])O[C])O[C])[N+][C])c([c]1)O[C];465.2729:[c]1[c][c]c([C][C][N][c][c][c]c-2c([c])[C]([C][C]c3[c]c(c(c(c32)O[C])O[C])O[C])[N+][C])c([c]1)O[C] 491.25404864009 CNP0054581 C29H35N2O5+ 81.0699:[C6H7+H]+H+;393.2283:[C24H28N2O3]+H+;408.2184:[C24H29N2O4-H]+;409.2209:[C24H29N2O4]+;410.2346:[C24H29N2O4]+H+;411.2392:[C24H29N2O4+H]+H+;427.2355:[C24H28N2O5+2H]+H+;428.2461:[C24H30N2O5+H]+H+;429.2512:[C24H30N2O5+2H]+H+;444.2406:[C28H31N2O3]+H+;445.243:[C28H31N2O3+H]+H+;446.2571:[C28H31N2O3+2H]+H+;462.2542:[C28H35N2O4-H]+;463.2492:[C28H35N2O4]+;464.2674:[C28H35N2O4]+H+;465.2729:[C28H35N2O4+H]+H+ UHFFFAOYSA KMSVSSASDACYAY 859.810727829209 81.0699_54.5;393.2283_59.7;408.2184_181.6;409.2209_93.4;410.2346_596.8;411.2392_97.3;427.2355_71.4;428.2461_700.6;429.2512_259.5;444.2406_856.3;445.243_311.4;446.2571_999.0;462.2542_272.5;463.2492_61.0;464.2674_454.1;465.2729_155.7 16 23 937 937_CNP0054581 0.012447753956333525 0.6790755506928119 InChI=1S/C20H37N5O9/c1-7(26)25-17-14(29)19(31-6-20(17,2)30)34-16-11(24)12(27)10(23)15(13(16)28)33-18-9(22)4-3-8(5-21)32-18/h3,9-19,27-30H,4-6,21-24H2,1-2H3,(H,25,26) 796.0;1592.0;808.0;1465.0;1856.0;1156.0;908.0;1416.0;1168.0;613.0;696.0;696.0;1616.0;1880.0 2 392.2259:[C]1[C]=C([C][N])O[C]([C]1[N])O[C]2[C]([C]([C]([C]([C]2[O])O[C]O[C][C]([C])[O])[N])[O])[N];393.2283:[C]1[C]=C([C][N])O[C]([C]1[N])O[C]([C][N])[C]([C]([C][N])O[C]([C][O])O[C][C]([C])[O])[O];408.2184:C([C])(=N[C]1[C]([C](O[C]C1([C])[O])O[C]2[C]([C]([C]([C]([C]2[O])O[C][C][N])[N])[O])[N])[O])[O];409.2209:[C]([C][N])O[C]([C][N])O[C]1[C]([C]([C]([C]([C]1[O])O[C]2[C]([C]C([C])([C]O2)[O])[O])[N])[O])[N];410.2346:[C]([C][N])O[C]([C]([C])[N])O[C]1[C]([C]([C]([C]([C]1[O])O[C]([C][O])O[C][C]([C])[O])[N])[O])[N];444.2406:[C]1[C]=C([C][N])O[C]([C]1[N])O[C]([C][N])[C]([C]([C][N])O[C]2[C]([C](C([C])([C]O2)[O])N=[C][C])[O])[O];445.243:[C]1[C]=[C]O[C]([C]1[N])O[C]2[C]([C]([C]([C]([C]2[O])O[C]3[C]([C](C([C])([C]O3)[O])N=[C][C])[O])[N])[O])[N];446.2571:[C]1[C]=C([C][N])O[C]([C]1[N])O[C]([C][N])[C]([C]([C][N])O[C][C]([C](C([C])([C])[O])N=C([C])[O])[O])[O];447.2606:[C]1[C]=[C]O[C]([C]1[N])O[C]2[C]([C]([C]([C]([C]2[O])O[C][C]([C](C([C])([C])[O])N=C([C])[O])[O])[N])[O])[N];448.2528:[C]1[C]=C([C][N])O[C]([C]1[N])O[C]2[C]([C]([C]([C]([C]2[O])O[C]3[C]([C](C([C])([C]O3)[O])[N])[O])[N])[O])[N];462.2542:[C]1[C]=C([C][N])O[C]([C]1[N])O[C]([C][N])[C]([C]([C][N])O[C]2[C]([C](C([C])([C]O2)[O])N=C([C])[O])[O])[O];463.2492:[C][C]=C([C][N])O[C]O[C]1[C]([C]([C]([C]([C]1[O])O[C]2[C]([C](C([C])([C]O2)[O])N=C([C])[O])[O])[N])[O])[N];464.2674:C([C])(=N[C]([C]([C]O[C]1[C]([C]([C]([C]([C]1[O])O[C]([C][N])OC(=[C])[C][N])[N])[O])[N])[O])C([C])([C])[O])[O];465.2729:C([C])(=N[C]([C]([C]O[C]1[C]([C]([C]([C]([C]1[O])O[C]([C]([C])[N])O[C][C][N])[N])[O])[N])[O])C([C])([C])[O])[O] 491.2591277640001 CNP0123714 C20H37N5O9 392.2259:[C16H30N4O7+H]+H+;393.2283:[C16H30N4O7+2H]+H+;408.2184:[C16H30N4O8+H]+H+;409.2209:[C16H30N4O8+2H]+H+;410.2346:[C16H31N4O8+2H]+H+;444.2406:[C19H32N5O7+H]+H+;445.243:[C19H30N4O8+2H]+H+;446.2571:[C19H35N5O7]+H+;447.2606:[C19H33N4O8+H]+H+;448.2528:[C18H33N5O8]+H+;462.2542:[C19H35N5O8]+H+;463.2492:[C19H34N4O9]+H+;464.2674:[C19H35N5O8+2H]+H+;465.2729:[C19H36N5O8+2H]+H+ UHFFFAOYSA ILPPOJOLHIYAMU 802.0073553393873 392.2259_207.6;393.2283_59.7;408.2184_181.6;409.2209_93.4;410.2346_596.8;444.2406_856.3;445.243_311.4;446.2571_999.0;447.2606_324.4;448.2528_61.0;462.2542_272.5;463.2492_61.0;464.2674_454.1;465.2729_155.7 14 23 937 937_CNP0123714 0.011648047918377612 0.6374302143358479 InChI=1S/C26H37NO8/c1-12(28)34-19-14-9-15-18(19)24(32-5,10-16(14)31-4)26(33-6)21(35-13(2)29)20-23(3)8-7-17(30)25(15,20)22(26)27-11-23/h14-16,18-22,27H,7-11H2,1-6H3 1449.0;1449.0;1056.0;1492.0;1392.0;1103.0;1203.0;1303.0;1439.0;1306.0;796.0;653.0;696.0;796.0 2 81.0699:[C]([C])C([C])([C])[C];392.2259:[C]1[C]C(C23[C]4[C][C][C]([C]C([C]4)(C([C]([C]2[C]1[C])OC([C])=O)([C]3)O[C])O[C])O[C])=O;393.2283:C([C])(=O)O[C]1[C]2[C]([C])[C][N][C]3[C]2[C]4[C][C]5[C]([C]C([C]4[C]5[O])(C13O[C])O[C])O[C];408.2184:[C]1[C]C([C]([C]2[C][C]3[C]([C][C]([C]2[C]3OC([C])=O)O[C])O[C])[C]([C]OC([C])=O)[C]1[C])=O;409.2209:C([C])(=O)O[C]1[C][C]([C]C2([C]1[C]([C])[C]3[C][C](C2([C]3[N][C])O[C])OC([C])=O)O[C])O[C];444.2406:[C]1[C]C(C23[C]4[C][C]5[C][C]C([C]4[C]5O[C][C])(C6([C]([C]3C1([C])[C][N][C]26)OC([C])=O)O[C])O[C])=O;445.243:[C]1[C]C(C23[C]4[C][C]5[C][C]C([C]4[C]5O[C][C])(C6([C]([C]3C1([C])[C][N][C]26)OC([C])=O)O[C])O[C])=O;446.2571:[C]1[C]C(C23[C]4[C][C]5[C][C]C([C]4[C]5O[C][C])(C6([C]([C]3C1([C])[C][N][C]26)OC([C])=O)O[C])O[C])=O;447.2606:[C]([C])C1([C])[C][N][C]2[C]3[C]4[C][C]5[C]([C]C([C]4[C]5O[C][C])(C2([C]([C]13)OC([C])=O)O[C])O[C])O[C];448.2528:[C]([C])C([C])([C])[C]1[C](C2([C][C]1[C]3[C][C]4[C]([C]C2([C]3[C]4OC([C])=O)O[C])O[C])O[C])OC([C])=O;462.2542:[C]([C])C1([C])[C][N][C]2[C]3[C]4[C][C]5[C]([C]C([C]4[C]5OC([C])=O)(C2([C]([C]13)OC([C])=O)O[C])O[C])O[C];463.2492:[C]1[C]C(C23[C]4[C][C]5[C]([C]C([C]4[C]5OC([C])=O)(C([C]([C]2[C]1[C])OC([C])=O)([C]3)O[C])O[C])O[C])=O;464.2674:[C]([C])C1([C])[C][N][C]2[C]3[C]4[C][C]5[C]([C]C([C]4[C]5OC([C])=O)(C2([C]([C]13)OC([C])=O)O[C])O[C])O[C];465.2729:[C]([C])C1([C])[C][N][C]2[C]3[C]4[C][C]5[C]([C]C([C]4[C]5OC([C])=O)(C2([C]([C]13)OC([C])=O)O[C])O[C])O[C] 491.251917144 CNP0231482 C26H37NO8 81.0699:[C6H10-H]+;392.2259:[C22H30O6+H]+H+;393.2283:[C21H30NO6]+H+;408.2184:[C22H30O7+H]+H+;409.2209:[C21H30NO7]+H+;444.2406:[C25H33NO6]+H+;445.243:[C25H33NO6+H]+H+;446.2571:[C25H33NO6+2H]+H+;447.2606:[C25H37NO6]+;448.2528:[C25H36O7]+;462.2542:[C25H37NO7-H]+;463.2492:[C25H34O8]+H+;464.2674:[C25H37NO7]+H+;465.2729:[C25H37NO7+H]+H+ UHFFFAOYSA KHLANGIAWTYCRD 752.8230399273651 81.0699_54.5;392.2259_207.6;393.2283_59.7;408.2184_181.6;409.2209_93.4;444.2406_856.3;445.243_311.4;446.2571_999.0;447.2606_324.4;448.2528_61.0;462.2542_272.5;463.2492_61.0;464.2674_454.1;465.2729_155.7 14 23 937 937_CNP0231482 0.011423349494715612 0.6267780492726519 InChI=1S/C29H34N2O5/c1-30-23-12-8-19-16-26(34-3)28(35-4)29(36-5)27(19)21-11-13-24(25(32)17-22(21)23)31-15-14-18-6-9-20(33-2)10-7-18/h6-7,9-11,13,16-17,23,30H,8,12,14-15H2,1-5H3,(H,31,32)/p+1 1629.0;1224.0;1324.0;1224.0;1224.0;1324.0;1103.0;1203.0;1303.0;796.0;696.0;696.0;796.0 2 81.0699:[c][c]c([c])[C][C];393.2283:[c]1[c]c([c][c]c1O[C])[C][C][N]c2[c][c]c-3c([c]c2=O)[C]([C][C][c]c3[c]O[C])[N+][C];408.2184:[C]1[C]c2[c]c(c(c(c2-c3[c][c]c(c([c]c3[C]1[N+][C])=O)[N][C][C][c][c])O[C])O[C])O[C];409.2209:[C]1[C]c2[c]c(c(c(c2-c3[c][c]c(c([c]c3[C]1[N+][C])=O)[N][C][C][c][c])O[C])O[C])O[C];410.2346:[C]1[C]c2[c]c(c(c(c2-c3[c][c]c(c([c]c3[C]1[N+][C])=O)[N][C][C][c][c])O[C])O[C])O[C];411.2392:[C]1[C]c2[c]c(c(c(c2-c3[c][c]c(c([c]c3[C]1[N+][C])=O)[N][C][C][c][c])O[C])O[C])O[C];444.2406:[c]1[c]c([c][c][c]1)[C][C][N]c2[c][c]c-3c([c][c]2)[C]([C][C]c4[c]c(c(c(c43)O[C])O[C])O[C])[N+][C];445.243:[c]1[c]c([c][c][c]1)[C][C][N]c2[c][c]c-3c([c][c]2)[C]([C][C]c4[c]c(c(c(c43)O[C])O[C])O[C])[N+][C];446.2571:[c]1[c]c([c][c][c]1)[C][C][N]c2[c][c]c-3c([c][c]2)[C]([C][C]c4[c]c(c(c(c43)O[C])O[C])O[C])[N+][C];462.2542:[c]1[c]c([c][c]c1O[C])[C][C][N][c][c][c]c-2c([c])[C]([C][C]c3[c]c(c(c(c32)O[C])O[C])O[C])[N+][C];463.2492:[c]1[c]c([c][c]c1O[C])[C][C][N][c][c][c]c-2c([c])[C]([C][C]c3[c]c(c(c(c32)O[C])O[C])O[C])[N+][C];464.2674:[c]1[c]c([c][c]c1O[C])[C][C][N][c][c][c]c-2c([c])[C]([C][C]c3[c]c(c(c(c32)O[C])O[C])O[C])[N+][C];465.2729:[c]1[c]c([c][c]c1O[C])[C][C][N][c][c][c]c-2c([c])[C]([C][C]c3[c]c(c(c(c32)O[C])O[C])O[C])[N+][C] 491.25404864009 CNP0023437 C29H35N2O5+ 81.0699:[C6H7+H]+H+;393.2283:[C24H28N2O3]+H+;408.2184:[C24H29N2O4-H]+;409.2209:[C24H29N2O4]+;410.2346:[C24H29N2O4]+H+;411.2392:[C24H29N2O4+H]+H+;444.2406:[C28H31N2O3]+H+;445.243:[C28H31N2O3+H]+H+;446.2571:[C28H31N2O3+2H]+H+;462.2542:[C28H35N2O4-H]+;463.2492:[C28H35N2O4]+;464.2674:[C28H35N2O4]+H+;465.2729:[C28H35N2O4+H]+H+ UHFFFAOYSA PEKLFTYWSCSSPK 740.2425329097638 81.0699_54.5;393.2283_59.7;408.2184_181.6;409.2209_93.4;410.2346_596.8;411.2392_97.3;444.2406_856.3;445.243_311.4;446.2571_999.0;462.2542_272.5;463.2492_61.0;464.2674_454.1;465.2729_155.7 13 23 937 937_CNP0023437 0.01174450000098836 0.6261222259582969 InChI=1S/C26H37NO8/c1-6-27-11-23(4)8-7-17(30)25-15-9-14-16(33-5)10-24(31,18(15)19(14)34-12(2)28)26(32,22(25)27)21(20(23)25)35-13(3)29/h7-8,14-22,30-32H,6,9-11H2,1-5H3 1349.0;1170.0;1056.0;1170.0;1201.0;1492.0;920.0;1203.0;1303.0;1539.0;1639.0;696.0;796.0;1596.0;1903.0 2 81.0699:[C](=[C])C([C])([C])[C];392.2259:[C]1=[C][C](C23[C]4[C][C]5[C]([C]C([C]4[C]5)(C([C]([C]2C1([C])[C])OC([C])=O)([C]3)[O])[O])O[C])[O];393.2283:[C]([C])N1[C][C]([C])[C]2[C](C3([C]1[C]2[C]4[C][C]5[C]([C]C3([C]4[C]5[O])[O])O[C])[O])OC([C])=O;408.2184:[C]1=[C][C](C23[C]4[C][C]5[C]([C]C([C]4[C]5[O])(C([C]([C]2C1([C])[C])OC([C])=O)([C]3)[O])[O])O[C])[O];409.2209:C([C])(=O)O[C]1[C]2[C][C]3[C]1C([C][C]2O[C])(C4([C]([C]5[C]([C])[C][N][C]4[C]35)OC([C])=O)[O])[O];427.2355:[C]([C])N([C])[C]1[C]([C]2[C][C]3[C]([C]C([C]2[C]3OC([C])=O)(C1([C]OC([C])=O)[O])[O])O[C])[C][O];444.2406:[C]([C])N1[C]C2([C])[C]=[C][C]C34[C]5[C][C]6[C][C]C([C]5[C]6OC([C])=O)(C([C]([C]23)OC([C])=O)([C]41)[O])[O];445.243:[C]([C])N1[C]C2([C])[C]=[C][C](C34[C]5[C][C]6[C][C]C([C]5[C]6O[C][C])(C([C]([C]23)OC([C])=O)([C]41)[O])[O])[O];446.2571:[C]([C])N1[C]C2([C])[C]=[C][C](C34[C]5[C][C]6[C][C]C([C]5[C]6O[C][C])(C([C]([C]23)OC([C])=O)([C]41)[O])[O])[O];447.2606:[C]([C])N1[C]C([C])([C]=[C])[C]2[C](C3([C]1[C]2[C]4[C][C]5[C]([C]C3([C]4[C]5O[C][C])[O])O[C])[O])OC([C])=O;448.2528:[C]([C])N1[C]C([C])([C]=[C])[C]2[C](C3([C]1[C]2[C]4[C][C]5[C]([C]C3([C]4[C]5O[C][C])[O])O[C])[O])OC([C])=O;462.2542:[C]([C])N1[C]C([C])([C]=[C])[C]2[C](C3([C]1[C]2[C]4[C][C]5[C]([C]C3([C]4[C]5OC([C])=O)[O])O[C])[O])OC([C])=O;463.2492:[C]([C])N1[C]C([C])([C]=[C])[C]2[C](C3([C]1[C]2[C]4[C][C]5[C]([C]C3([C]4[C]5OC([C])=O)[O])O[C])[O])OC([C])=O;464.2674:[C]([C])[N][C]1C23[C]4[C][C]5[C]([C]C([C]4[C]5O[C][C])(C1([C]([C]3[C]([C])[C]=[C][C]2[O])OC([C])=O)[O])[O])O[C];465.2729:[C]([C])N1[C]C([C])([C])[C]2[C](C3([C]1C2([C]4[C][C]5[C]([C]C3([C]4[C]5O[C][C])[O])O[C])[C][O])[O])OC([C])=O 491.251917144 CNP0425986 C26H37NO8 81.0699:[C6H8]+H+;392.2259:[C22H29O6+2H]+H+;393.2283:[C21H30NO6]+H+;408.2184:[C22H29O7+2H]+H+;409.2209:[C21H28NO7+2H]+H+;427.2355:[C21H31NO8+H]+H+;444.2406:[C25H31NO6+2H]+H+;445.243:[C25H33NO6+H]+H+;446.2571:[C25H33NO6+2H]+H+;447.2606:[C25H35NO6+H]+H+;448.2528:[C25H35NO6+2H]+H+;462.2542:[C25H35NO7]+H+;463.2492:[C25H35NO7+H]+H+;464.2674:[C25H35NO7+2H]+H+;465.2729:[C25H36NO7+2H]+H+ UHFFFAOYSA SHPKVSSYERRGNO 739.467987100569 81.0699_54.5;392.2259_207.6;393.2283_59.7;408.2184_181.6;409.2209_93.4;427.2355_71.4;444.2406_856.3;445.243_311.4;446.2571_999.0;447.2606_324.4;448.2528_61.0;462.2542_272.5;463.2492_61.0;464.2674_454.1;465.2729_155.7 15 23 937 937_CNP0425986 0.01144110554824614 0.5795817628671555 InChI=1S/C26H37NO8/c1-15(2)5-6-16-12-18(34-26-24(31)23(30)22(29)21(13-28)35-26)7-8-19(16)25(32)33-14-17-9-11-27-10-3-4-20(17)27/h5,7-8,12,17,20-24,26,28-31H,3-4,6,9-11,13-14H2,1-2H3 1224.0;2032.0;1473.0;1244.0;908.0;1068.0;1168.0;1268.0;1639.0;696.0;796.0;1573.0;2144.0 2 81.0699:[C]([C]=C([C])[C])[c];393.2283:[C]1[C][C]N2[C][C][C]([C]OC([c]c([C][C]=C([C])[C])[c][c]O[C]([C]([C][O])[O])[O])=O)[C]12;408.2184:[C]([C]=C([C])[C])c1[c]c([c][c]c1C(=O)O[C][C][C][C])O[C][C]([C]([C]([C][C][O])[O])[O])[O];409.2209:[C]1[C][C]N2[C][C][C]([C]OC(c3[c][c]c([c]c3[C])O[C]([C]([C][O])[O])O[C][C][O])=O)[C]12;444.2406:[C]1[C][C]N2[C][C][C]([C]OC(c3[c][c]c([c]c3[C][C]=C([C])[C])O[C]4[C]([C]([C][C]O4)[O])[O])=O)[C]12;445.243:[C]1[C][C]N2[C][C][C]([C]OC(c3[c][c]c([c]c3[C][C]=C([C])[C])O[C][C]([C]([C]([C])[O])[O])[O])=O)[C]12;446.2571:[C]1[C][C]N2[C][C][C]([C]OC(c3[c][c]c([c]c3[C][C]=C([C])[C])O[C][C]([C]([C]([C])[O])[O])[O])=O)[C]12;447.2606:[C]1[C][C]N2[C][C][C]([C]OC(c3[c][c]c([c]c3[C][C]=C([C])[C])O[C][C]([C]([C]([C])[O])[O])[O])=O)[C]12;448.2528:[C]1[C][C]N2[C][C][C]([C]O[C]c3[c][c]c([c]c3[C][C]=C([C])[C])O[C]([C]([C][O])[O])O[C][C][O])[C]12;462.2542:[C]1[C][C]N2[C][C][C]([C]OC(c3[c][c]c([c]c3[C][C]=C([C])[C])O[C]([C]([C][O])[O])O[C][C][O])=O)[C]12;463.2492:[C]1[C][C]N2[C][C][C]([C]OC(c3[c][c]c([c]c3[C][C]=C([C])[C])O[C]([C]([C][O])[O])O[C][C][O])=O)[C]12;464.2674:[C]([C])[C]1[C]([C][C][N]1)[C]OC(c2[c][c]c([c]c2[C][C]=C([C])[C])O[C][C]([C]([C]([C][C][O])[O])[O])[O])=O;465.2729:[C]1[C][C]N2[C][C][C]([C]OC(c([c])c([C][C]=C([C])[C])[c][c]O[C][C]([C]([C]([C][C][O])[O])[O])[O])=O)[C]12 491.2519171439999 CNP0273441 C26H37NO8 81.0699:[C6H9]+;393.2283:[C21H29NO6+H]+H+;408.2184:[C22H30O7+H]+H+;409.2209:[C21H28NO7+2H]+H+;444.2406:[C25H31NO6+2H]+H+;445.243:[C25H34NO6]+H+;446.2571:[C25H34NO6+H]+H+;447.2606:[C25H34NO6+2H]+H+;448.2528:[C25H35NO6+2H]+H+;462.2542:[C25H35NO7]+H+;463.2492:[C25H35NO7+H]+H+;464.2674:[C25H35NO7+2H]+H+;465.2729:[C25H36NO7+2H]+H+ UHFFFAOYSA VCYIZTXDRDLDER 684.5023891167866 81.0699_54.5;393.2283_59.7;408.2184_181.6;409.2209_93.4;444.2406_856.3;445.243_311.4;446.2571_999.0;447.2606_324.4;448.2528_61.0;462.2542_272.5;463.2492_61.0;464.2674_454.1;465.2729_155.7 13 23 937 937_CNP0273441 0.011268398108834043 0.5543023463064436 InChI=1S/C26H37NO8/c1-14(2)4-5-15-10-16(25(32)33-19-11-17-7-8-18(12-19)27(17)3)6-9-20(15)34-26-24(31)23(30)22(29)21(13-28)35-26/h4,6,9-10,17-19,21-24,26,28-31H,5,7-8,11-13H2,1-3H3 1224.0;1268.0;1430.0;696.0;610.0;2032.0;1616.0;1244.0;2144.0;908.0;1068.0;1168.0 2 81.0699:[C]([C]=C([C])[C])[c];393.2283:[C]([C]=C([C])[C])c([c][c]C(=O)O[C]1[C][C]2[C][C][C]([C]1)N2[C])[c]O[C]([C]([C][O])[O])[O];409.2209:[C]1[C][C]2[C][C]([C][C]1N2[C])OC(c3[c][c]c(c([C])[c]3)O[C]([C]([C][O])[O])O[C][C][O])=O;444.2406:[C]([C]=C([C])[C])c1[c]c([c][c]c1O[C]2[C]([C]([C][C]O2)[O])[O])C(=O)O[C]3[C][C]4[C][C][C]([C]3)N4[C];445.243:[C]([C]=C([C])[C])c1[c]c([c][c]c1O[C][C]([C]([C]([C])[O])[O])[O])C(=O)O[C]2[C][C]3[C][C][C]([C]2)N3[C];446.2571:[C]([C]=C([C])[C])c1[c]c([c][c]c1O[C][C]([C]([C]([C])[O])[O])[O])C(=O)O[C]2[C][C]3[C][C][C]([C]2)N3[C];447.2606:[C]([C]=C([C])[C])c1[c]c([c][c]c1O[C][C]([C]([C]([C])[O])[O])[O])C(=O)O[C]2[C][C]3[C][C][C]([C]2)N3[C];448.2528:[C]([C]=C([C])[C])c1[c]c([c][c]c1O[C][C]([C]([C]([C][C][O])[O])[O])[O])C(=O)O[C]2[C][C][C][C][C][C]2;462.2542:[C]([C]=C([C])[C])c1[c]c([c][c]c1O[C]([C]([C][O])[O])O[C][C][O])C(=O)O[C]2[C][C]3[C][C][C]([C]2)N3[C];463.2492:[C]([C]=C([C])[C])c1[c]c([c][c]c1O[C]2[C]([C]([C]([C]([C][O])O2)[O])[O])[O])C(=O)O[C]3[C][C][C][C][C][C]3;464.2674:[C]([C]=C([C])[C])c1[c]c([c][c]c1O[C][C]([C]([C]([C][C][O])[O])[O])[O])C(=O)O[C]2[C][C]N([C])[C]([C])[C]2;465.2729:[C]([C]=C([C])[C])c([c][c]C(=O)O[C]1[C][C]2[C][C][C]([C]1)N2[C])c([c])O[C][C]([C]([C]([C][C][O])[O])[O])[O] 491.2519171439999 CNP0210959 C26H37NO8 81.0699:[C6H9]+;393.2283:[C21H29NO6+H]+H+;409.2209:[C21H28NO7+2H]+H+;444.2406:[C25H31NO6+2H]+H+;445.243:[C25H34NO6]+H+;446.2571:[C25H34NO6+H]+H+;447.2606:[C25H34NO6+2H]+H+;448.2528:[C25H34O7+H]+H+;462.2542:[C25H35NO7]+H+;463.2492:[C25H34O8]+H+;464.2674:[C25H35NO7+2H]+H+;465.2729:[C25H36NO7+2H]+H+ UHFFFAOYSA OHCQINPQLKQWBV 654.6466860220502 81.0699_54.5;393.2283_59.7;409.2209_93.4;444.2406_856.3;445.243_311.4;446.2571_999.0;447.2606_324.4;448.2528_61.0;462.2542_272.5;463.2492_61.0;464.2674_454.1;465.2729_155.7 12 23 937 937_CNP0210959 0.011070119659532793 0.5436809472972997 InChI=1S/C26H37NO8/c1-16-23(29)24(30)25(31)26(34-16)35-20-10-8-17(14-21(20)32-2)9-11-22(28)33-15-18-6-5-13-27-12-4-3-7-19(18)27/h8-11,14,16,18-19,23-26,29-31H,3-7,12-13,15H2,1-2H3 1280.0;1639.0;696.0;796.0;2032.0;1573.0;2020.0;2144.0;920.0;1080.0;1180.0 2 393.2283:[C]1[C][C][C]2[C]([C][C][C]N2[C]1)[C]OC([C]=[C][c][c]c([c]O[C][C]([C][O])[O])O[C])=O;409.2209:[C]1[C][C]N([C])[C]([C])[C]1[C]OC([C]=[C][c][c][c][c]O[C]2[C]([C]([C]([C]([C])O2)[O])[O])[O])=O;444.2406:[C]1[C][C][C]2[C]([C][C][C]N2[C]1)[C]OC([C]=[C]c3[c][c]c([c][c]3)O[C]4[C]([C]([C][C]([C])O4)[O])[O])=O;445.243:[C]1[C][C][C]2[C]([C][C][C]N2[C]1)[C]OC([C]=[C]c3[c][c]c([c][c]3)O[C][C]([C]([C]([C][C])[O])[O])[O])=O;446.2571:[C]1[C][C][C]2[C]([C][C][C]N2[C]1)[C]OC([C]=[C]c3[c][c]c([c][c]3)O[C][C]([C]([C]([C][C])[O])[O])[O])=O;447.2606:[C]1[C][C][C]2[C]([C][C][C]N2[C]1)[C]OC([C]=[C]c3[c][c]c([c][c]3)O[C][C]([C]([C]([C][C])[O])[O])[O])=O;448.2528:[C]1[C][C][C]2[C]([C][C][C]N2[C]1)[C]O[C][C]=[C]c3[c][c]c(c([c]3)O[C])O[C]([C]([C][O])[O])O[C][C];462.2542:[C]1[C][C][C]2[C]([C][C][C]N2[C]1)[C]OC([C]=[C]c3[c][c]c(c([c]3)O[C])O[C]([C]([C][O])[O])O[C][C])=O;463.2492:[C]1[C][C][C]2[C]([C][C][C]N2[C]1)[C]OC([C]=[C]c3[c][c]c(c([c]3)O[C])O[C]([C]([C][O])[O])O[C][C])=O;464.2674:[C][C][C][C]1[C]([C][C][C][N]1)[C]OC([C]=[C]c2[c][c]c(c([c]2)O[C])O[C][C]([C]([C]([C][C])[O])[O])[O])=O;465.2729:[C]1[C][C][C]2[C]([C][C][C]N2[C]1)[C]OC([C]=[C][c][c]c(c([c])O[C][C]([C]([C]([C][C])[O])[O])[O])O[C])=O 491.2519171439999 CNP0219172 C26H37NO8 393.2283:[C21H29NO6+H]+H+;409.2209:[C21H29NO7+H]+H+;444.2406:[C25H31NO6+2H]+H+;445.243:[C25H34NO6]+H+;446.2571:[C25H34NO6+H]+H+;447.2606:[C25H34NO6+2H]+H+;448.2528:[C25H35NO6+2H]+H+;462.2542:[C25H35NO7]+H+;463.2492:[C25H35NO7+H]+H+;464.2674:[C25H35NO7+2H]+H+;465.2729:[C25H36NO7+2H]+H+ UHFFFAOYSA QVWPBWPQLTYKFZ 642.1025145809828 393.2283_59.7;409.2209_93.4;444.2406_856.3;445.243_311.4;446.2571_999.0;447.2606_324.4;448.2528_61.0;462.2542_272.5;463.2492_61.0;464.2674_454.1;465.2729_155.7 11 23 937 937_CNP0219172 0.010934666643839613 1.0 InChI=1S/C27H31N5O4/c1-3-29(4-2)13-8-14-30-17-24(33)31-23(27(30)34)16-21-20-11-5-6-12-22(20)28-25(21)26(31)18-9-7-10-19(15-18)32(35)36/h5-7,9-12,15,23,26,28H,3-4,8,13-14,16-17H2,1-2H3 958.0;653.0;2077.0;1570.0;1260.0;1834.0;753.0;796.0;1529.0;1834.0;2184.0;1772.0;1148.0;1048.0;1048.0;1977.0;2077.0;405.0;305.0;305.0;405.0;753.0;653.0;653.0;753.0;2285.0;1324.0 2 169.1016:[C]([C])[N][C][C][C]N([C][C]=O)[C]=O;199.147:[C]([C])N([C][C])[C][C][C]N([C][C]=O)[C]=O;209.133:[c]1[c][c]c2c([C])c([C]c([c][c][c])[c])nc2[c]1;212.153:[C]([C])N([C][C])[C][C][C]N([C][C]=O)C([C])=O;248.0954:[c]1[c][c]c2c([C])c([C]c3[c][c][c]c([c]3)N=O)nc2[c]1;262.1086:[c]1[c][c]c2c3[C][C]([C]=O)[N][C](c([c][c][c])[c])c3nc2[c]1;266.106:[c]1[c][c]c2c([C])c([C]c3[c][c][c]c([c]3)N(=O)=O)nc2[c]1;280.1219:[c]1[c][c]c2c3[C][C]4C(N([C][C])[C]C(N4[C]c3nc2[c]1)=O)=O;389.1993:[C]([C])[N][C][C][C]N1[C]C(N2[C]([C]c3c4[c][c][c][c]c4nc3[C]2c([c][c])[c])C1=O)=O;389.2448:[C]([C])N([C][C])[C][C][C][N]C([C]1[C]c2c3[c][c][c][c]c3nc2[C](c([c][c][c])[c])[N]1)=O;424.2162:[C]([C])N([C][C])[C][C][C]N1[C]C(N([C]([C][c][c][c][c])C1=O)[C]c2[c][c][c]c([c]2)N(=O)=O)=O;425.2159:[C]([C])N([C])[C][C][C]N1[C]C(N2[C]([C]c3[c][c]nc3[C]2c4[c][c][c]c([c]4)N(=O)=O)C1=O)=O;426.2308:[C]([C])N([C][C])[C][C][C]N1[C][C]N2[C]([C]c3c4[c][c][c][c]c4nc3[C]2c5[c][c][c][c][c]5)C1=O;427.2334:[C]([C])N([C][C])[C][C][C]N1[C][C]N2[C]([C]c3c4[c][c][c][c]c4nc3[C]2c5[c][c][c][c][c]5)C1=O;428.2715:[C]([C])N([C][C])[C][C][C]N1[C][C]N2[C]([C]c3c4[c][c][c][c]c4nc3[C]2c5[c][c][c][c][c]5)C1=O;437.2523:[C]([C])N([C][C])[C][C][C]N([C])C([C]1[C]c2[c]c([c][c])nc2[C](c3[c][c][c]c([c]3)N(=O)=O)[N]1)=O;438.2526:[C]([C])N([C][C])[C][C][C]N([C])C([C]1[C]c2[c]c([c][c])nc2[C](c3[c][c][c]c([c]3)N(=O)=O)[N]1)=O;442.2257:[C]([C])N([C][C])[C][C][C]N1[C]C(N2[C]([C]c3c4[c][c][c][c]c4nc3[C]2c5[c][c][c][c][c]5)C1=O)=O;443.2314:[C]([C])N([C][C])[C][C][C]N1[C]C(N2[C]([C]c3c4[c][c][c][c]c4nc3[C]2c5[c][c][c][c][c]5)C1=O)=O;444.2425:[C]([C])N([C][C])[C][C][C]N1[C]C(N2[C]([C]c3c4[c][c][c][c]c4nc3[C]2c5[c][c][c][c][c]5)C1=O)=O;445.2457:[C]([C])N([C][C])[C][C][C]N1[C]C(N2[C]([C]c3c4[c][c][c][c]c4nc3[C]2c5[c][c][c][c][c]5)C1=O)=O;460.2364:[C]([C])N([C][C])[C][C][C]N([C])C([C]1[C]c2c3[c][c][c][c]c3nc2[C](c4[c][c][c]c([c]4)N(=O)=O)[N]1)=O;461.24:[C]([C])N([C][C])[C][C][C]N([C])C([C]1[C]c2c3[c][c][c][c]c3nc2[C](c4[c][c][c]c([c]4)N(=O)=O)[N]1)=O;462.2525:[C]([C])N([C][C])[C][C][C]N([C])C([C]1[C]c2c3[c][c][c][c]c3nc2[C](c4[c][c][c]c([c]4)N(=O)=O)[N]1)=O;463.2552:[C]([C])N([C][C])[C][C][C]N([C])C([C]1[C]c2c3[c][c][c][c]c3nc2[C](c4[c][c][c]c([c]4)N(=O)=O)[N]1)=O;464.2569:[C]([C])N([C][C])[C][C][C]N1[C]C(N([C]([C][c]c([c][c])[c][c][c])C1=O)[C]c2[c][c][c]c([c]2)N(=O)=O)=O;478.2497:[C]([C])N([C][C])[C][C][C]N1[C]C(N2[C]([C]c3c([c])c([c][c])nc3[C]2c4[c][c][c]c([c]4)N(=O)=O)C1=O)=O 489.237604472 CNP0374437 C27H31N5O4 169.1016:[C8H13N2O2]+;199.147:[C10H18N2O2]+H+;209.133:[C15H12N+2H]+H+;212.153:[C11H19N2O2]+H+;248.0954:[C16H12N2O]+;262.1086:[C17H13N2O]+H+;266.106:[C16H12N2O2+H]+H+;280.1219:[C16H15N3O2-H]+;389.1993:[C23H25N4O2]+;389.2448:[C24H29N4O]+;424.2162:[C23H28N4O4]+;425.2159:[C22H24N5O4+2H]+H+;426.2308:[C27H31N4O-H]+;427.2334:[C27H31N4O]+;428.2715:[C27H31N4O]+H+;437.2523:[C24H29N5O3+H]+H+;438.2526:[C24H29N5O3+2H]+H+;442.2257:[C27H31N4O2-H]+;443.2314:[C27H31N4O2]+;444.2425:[C27H31N4O2]+H+;445.2457:[C27H31N4O2+H]+H+;460.2364:[C26H31N5O3-H]+;461.24:[C26H31N5O3]+;462.2525:[C26H31N5O3]+H+;463.2552:[C26H31N5O3+H]+H+;464.2569:[C26H30N4O4+H]+H+;478.2497:[C26H30N5O4+H]+H+ UHFFFAOYSA IIIFDCYKXMYQHI 1324.406060760782 169.1016_44.3;199.147_47.4;209.133_49.4;212.153_46.3;248.0954_56.6;262.1086_44.3;266.106_133.9;280.1219_78.3;389.1993_43.3;389.2448_45.3;424.2162_247.2;425.2159_92.7;426.2308_442.9;427.2334_154.5;428.2715_61.8;437.2523_55.6;438.2526_56.6;442.2257_370.8;443.2314_123.6;444.2425_700.3;445.2457_247.2;460.2364_999.0;461.24_339.9;462.2525_968.1;463.2552_236.9;464.2569_44.3;478.2497_123.6 27 42 755 755_CNP0374437 1.0 0.9390135138841784 InChI=1S/C25H35N3O7/c1-25(2,3)35-24(34)26-19(13-16-7-5-4-6-8-16)22(31)27-11-9-17(10-12-27)21(30)28-15-18(29)14-20(28)23(32)33/h4-8,17-20,29H,9-15H2,1-3H3,(H,26,34)(H,32,33) 448.0;696.0;796.0;958.0;1596.0;853.0;2167.0;1672.0;1324.0;1158.0;713.0;753.0;1584.0;1684.0;808.0;708.0;708.0;808.0;2167.0;448.0;348.0;348.0 2 169.1016:[C]1[C][C]([C][C][N]1)C([N][C][C][O])=O;199.147:[C]1[C][C]([C][C][N]1)C(N2[C][C]([C][C]2)[O])=O;209.133:[c]([c])c([c][c])[C][C]N=C([O])OC([C])([C])[C];280.1219:[C]1[C][C]([C][C]N1C([C]N=C([O])OC([C])([C])[C])=O)C([N])=O;389.1993:[c]1[c][c][c]c([c]1)[C][C](C(N2[C][C][C]([C][C]2)C(N3[C][C]([C][C]3C(=O)[O])[O])=O)=O)[N];389.2448:[c]1[c][c][c]c([c]1)[C][C](C(N2[C][C][C]([C][C]2)C([N][C])=O)=O)N=C([O])OC([C])([C])[C];406.2058:[C]1[C][C]([C][C]N1C([C]([C][c])N=C([O])OC([C])([C])[C])=O)C(N2[C][C][C][C]2C(=O)[O])=O;408.2197:[C]1[C][C]([C][C]N1C([C]([C][c])N=C([O])OC([C])([C])[C])=O)C(N2[C][C][C][C]2C(=O)[O])=O;424.2162:[c]1[c][c][c]c([c]1)[C][C](C(N2[C][C][C]([C][C]2)C(N3[C][C][C][C]3)=O)=O)N=C([O])OC([C])([C])[C];425.2159:[c]1[c][c][c]c([c]1)[C][C](C(N2[C][C][C]([C][C]2)C(N3[C][C][C][C]3)=O)=O)N=C([O])OC([C])([C])[C];426.2308:[c]1[c][c][c]c([c]1)[C][C](C(N2[C][C][C]([C][C]2)C(N3[C][C][C][C]3)=O)=O)N=C([O])OC([C])([C])[C];427.2334:[c]1[c][c][c]c([c]1)[C][C](C(N2[C][C][C]([C][C]2)C(N3[C][C][C][C]3)=O)=O)N=C([O])OC([C])([C])[C];437.2523:[c]([c])[c][C][C](C(N1[C][C][C]([C][C]1)[C]N2[C][C]([C][C]2C(=O)[O])[O])=O)N=C([O])OC([C])([C])[C];442.2257:[c]1[c][c][c]c([c]1)[C][C](C(N2[C][C][C]([C][C]2)C(N3[C][C]([C][C]3)[O])=O)=O)N=C([O])OC([C])([C])[C];443.2314:[c]1[c][c][c]c([c]1)[C][C](C(N2[C][C][C]([C][C]2)C(N3[C][C]([C][C]3)[O])=O)=O)N=C([O])OC([C])([C])[C];444.2425:[c]1[c][c][c]c([c]1)[C][C](C(N2[C][C][C]([C][C]2)C(N3[C][C]([C][C]3)[O])=O)=O)N=C([O])OC([C])([C])[C];445.2457:[c]1[c][c][c]c([c]1)[C][C](C(N2[C][C][C]([C][C]2)C(N3[C][C]([C][C]3)[O])=O)=O)N=C([O])OC([C])([C])[C];460.2364:[c]1[c][c][c]c([c]1)[C][C](C(N2[C][C][C]([C][C]2)C(N([C])[C]([C])C(=O)[O])=O)=O)N=C([O])OC([C])([C])[C];461.24:[c]1[c][c][c]c([c]1)[C][C](C(N2[C][C][C]([C][C]2)C(N([C])[C]([C])C(=O)[O])=O)=O)N=C([O])OC([C])([C])[C];462.2525:[c]1[c][c][c]c([c]1)[C][C](C([N][C][C][C]([C])[C]N2[C][C]([C][C]2C(=O)[O])[O])=O)N=C([O])OC([C])([C])[C];463.2552:[c]([c])c([c][c])[C][C](C(N1[C][C][C]([C][C]1)[C]N2[C][C]([C][C]2C(=O)[O])[O])=O)N=C([O])OC([C])([C])[C];478.2497:[c]([c])c([c][c])[C][C](C(N1[C][C][C]([C][C]1)C(N2[C][C]([C][C]2C(=O)[O])[O])=O)=O)N=C([O])OC([C])([C])[C] 489.24750046 CNP0245097 C25H35N3O7 169.1016:[C8H13N2O2]+;199.147:[C10H16N2O2+2H]+H+;209.133:[C12H17NO2+H]+H+;280.1219:[C13H20N3O4-2H]+;389.1993:[C20H25N3O5+H]+H+;389.2448:[C21H29N3O4+H]+H+;406.2058:[C20H28N3O6]+;408.2197:[C20H28N3O6+H]+H+;424.2162:[C24H31N3O4-H]+;425.2159:[C24H31N3O4]+;426.2308:[C24H31N3O4]+H+;427.2334:[C24H31N3O4+H]+H+;437.2523:[C22H32N3O6+2H]+H+;442.2257:[C24H33N3O5-H]+;443.2314:[C24H33N3O5]+;444.2425:[C24H33N3O5]+H+;445.2457:[C24H33N3O5+H]+H+;460.2364:[C24H33N3O6]+H+;461.24:[C24H33N3O6+H]+H+;462.2525:[C24H33N3O6+2H]+H+;463.2552:[C24H34N3O6+2H]+H+;478.2497:[C24H34N3O7+H]+H+ UHFFFAOYSA MZWCHXAPOWUCGY 1243.6351889244847 169.1016_44.3;199.147_47.4;209.133_49.4;280.1219_78.3;389.1993_43.3;389.2448_45.3;406.2058_123.6;408.2197_164.8;424.2162_247.2;425.2159_92.7;426.2308_442.9;427.2334_154.5;437.2523_55.6;442.2257_370.8;443.2314_123.6;444.2425_700.3;445.2457_247.2;460.2364_999.0;461.24_339.9;462.2525_968.1;463.2552_236.9;478.2497_123.6 22 42 755 755_CNP0245097 0.015546003799574402 0.9260339081686026 InChI=1S/C24H34N4O7/c1-15(19(30)27-17(20(31)32)14-18(25)29)26-21(33)24(16-8-6-5-7-9-16)10-12-28(13-11-24)22(34)35-23(2,3)4/h5-9,15,17H,10-14H2,1-4H3,(H2,25,29)(H,26,33)(H,27,30)(H,31,32)/p-1 448.0;808.0;1596.0;908.0;1223.0;1213.0;1784.0;1572.0;1324.0;1044.0;896.0;1101.0;1572.0;808.0;708.0;708.0;808.0;1784.0;448.0;348.0;348.0 2 116.1062:C([C])([C])([C])O[C][N][C];175.1125:[c]1[c][c][c]c([c]1)C([C][C])([C][C])[C][O];209.133:[C]1[C][C]([C][C]N1C(=O)OC([C])([C])[C])[c][c];262.1086:[c]1[c][c][c]c([c]1)[C]C(=N[C]([C])C(=N[C]C(=O)[O])[O])[O];389.2448:[c]1[c][c][c]c([c]1)C2([C][C]N([C][C]2)C(=O)OC([C])([C])[C])C(=N[C]([C])C(=N[C])[O])[O];406.2058:[c]1[c][c][c]c([c]1)[C]([C][C][N]C(=O)OC([C])([C])[C])C(=N[C]([C])C(=N[C]C(=O)[O])[O])[O];408.2197:[c]([c])[c]C1([C][C]N([C][C]1)C(=O)OC([C])([C])[C])C(=N[C]([C])C(=N[C]([C])C(=O)[O])[O])[O];424.2162:[c]1[c][c][c]c([c]1)C2([C][C]N([C][C]2)C(=O)OC([C])([C])[C])C(=N[C]([C])[C]=N[C][C]C(=[N])[O-])[O];425.2159:[c]1[c][c][c]c([c]1)C2([C][C]N([C][C]2)C(=O)OC([C])([C])[C])C(=N[C]([C])[C]=N[C][C]C(=[N])[O-])[O];426.2308:[c]1[c][c][c]c([c]1)C2([C][C]N([C][C]2)C(=O)OC([C])([C])[C])C(=N[C]([C])[C]=N[C][C]C(=[N])[O-])[O];427.2334:[c]1[c][c][c]c([c]1)C2([C][C]N([C][C]2)C(=O)OC([C])([C])[C])C(=N[C]([C])C(=N[C][C][C]=[N])[O])[O];437.2523:[c]([c])[c]C1([C][C]N([C][C]1)C(=O)OC([C])([C])[C])C(=N[C]([C])C(=N[C]([C][C]=[N])C(=O)[O])[O])[O];442.2257:[c]1[c][c][c]c([c]1)C2([C][C]N([C][C]2)C(=O)OC([C])([C])[C])C(=N[C]([C])C(=N[C][C]C(=[N])[O-])[O])[O];443.2314:[c]1[c][c][c]c([c]1)C2([C][C]N([C][C]2)C(=O)OC([C])([C])[C])C(=N[C]([C])C(=N[C][C]C(=[N])[O-])[O])[O];444.2425:[c]1[c][c][c]c([c]1)C2([C][C]N([C][C]2)C(=O)OC([C])([C])[C])C(=N[C]([C])C(=N[C][C]C(=[N])[O-])[O])[O];445.2457:[c]1[c][c][c]c([c]1)C2([C][C]N([C][C]2)C(=O)OC([C])([C])[C])C(=N[C]([C])C(=N[C][C]C(=[N])[O-])[O])[O];460.2364:[c]1[c][c][c]c([c]1)C2([C][C]N([C][C]2)C(=O)OC([C])([C])[C])C(=N[C]C(=N[C]([C][C]=[N])C(=O)[O])[O])[O];461.24:[c]1[c][c][c]c([c]1)C2([C][C]N([C][C]2)C(=O)OC([C])([C])[C])C(=N[C]C(=N[C]([C][C]=[N])C(=O)[O])[O])[O];462.2525:[c]1[c][c][c]c([c]1)C([C])([C][C][N]C(=O)OC([C])([C])[C])C(=N[C]([C])C(=N[C]([C][C]=[N])C(=O)[O])[O])[O];463.2552:[c]([c])c([c][c])C1([C][C]N([C][C]1)C(=O)OC([C])([C])[C])C(=N[C]([C])C(=N[C]([C][C]=[N])C(=O)[O])[O])[O];478.2497:[c]([c])c([c][c])C1([C][C]N([C][C]1)C(=O)OC([C])([C])[C])C(=N[C]([C])C(=N[C]([C]C(=[N])[O-])C(=O)[O])[O])[O] 489.23547297591 CNP0046723 C24H33N4O7- 116.1062:[C6H11NO+2H]+H+;175.1125:[C12H14O]+H+;209.133:[C12H18NO2]+H+;262.1086:[C13H13N2O4]+H+;389.2448:[C21H28N3O4+2H]+H+;406.2058:[C20H26N3O6+H]+H+;408.2197:[C20H29N3O6]+H+;424.2162:[C23H29N4O4-H]+;425.2159:[C23H29N4O4]+;426.2308:[C23H29N4O4]+H+;427.2334:[C23H32N4O4-H]+;437.2523:[C21H30N4O6+2H]+H+;442.2257:[C23H31N4O5-H]+;443.2314:[C23H31N4O5]+;444.2425:[C23H31N4O5]+H+;445.2457:[C23H31N4O5+H]+H+;460.2364:[C23H30N4O6+H]+H+;461.24:[C23H30N4O6+2H]+H+;462.2525:[C23H31N4O6+2H]+H+;463.2552:[C23H32N4O6+2H]+H+;478.2497:[C23H32N4O7+H]+H+ UHFFFAOYSA VFQVKZJYLTZUFI 1226.4449204484908 116.1062_41.2;175.1125_63.9;209.133_49.4;262.1086_44.3;389.2448_45.3;406.2058_123.6;408.2197_164.8;424.2162_247.2;425.2159_92.7;426.2308_442.9;427.2334_154.5;437.2523_55.6;442.2257_370.8;443.2314_123.6;444.2425_700.3;445.2457_247.2;460.2364_999.0;461.24_339.9;462.2525_968.1;463.2552_236.9;478.2497_123.6 21 42 755 755_CNP0046723 0.015657309240022663 0.9095141447882276 InChI=1S/C24H34N4O7/c1-24(2,3)35-23(34)27-18(13-16-7-5-4-6-8-16)22(33)28-11-9-17(10-12-28)21(32)26-14-19(29)25-15-20(30)31/h4-8,17-18H,9-15H2,1-3H3,(H,25,29)(H,26,32)(H,27,34)(H,30,31)/p-1 448.0;808.0;696.0;908.0;1213.0;1784.0;1672.0;1324.0;1266.0;348.0;1629.0;808.0;708.0;708.0;808.0;1784.0;448.0;348.0;348.0 2 169.1016:[C]1[C][C]([C][C]N1[C]=O)C(=N[C])[O];209.133:[c]([c])c([c][c])[C][C]N=C([O])OC([C])([C])[C];389.1993:[c]1[c][c][c]c([c]1)[C][C](C([N][C][C][C]C(=N[C][C][O-])[O])=O)N=C([O])OC([C])([C])[C];389.2448:[c]1[c][c][c]c([c]1)[C][C](C(N2[C][C][C]([C][C]2)C(=N[C])[O])=O)N=C([O])OC([C])([C])[C];406.2058:[c]([c])c([c])[C][C](C(N1[C][C][C]([C][C]1)C(=N[C]C(=[N])[O-])[O])=O)N=C([O])OC([C])([C])[C];424.2162:[c]1[c][c][c]c([c]1)[C][C](C(N2[C][C][C]([C][C]2)[C]=N[C]C(=N[C])[O-])=O)N=C([O])OC([C])([C])[C];425.2159:[c]1[c][c][c]c([c]1)[C][C](C(N2[C][C][C]([C][C]2)[C]=N[C]C(=N[C])[O-])=O)N=C([O])OC([C])([C])[C];426.2308:[c]1[c][c][c]c([c]1)[C][C](C(N2[C][C][C]([C][C]2)[C]=N[C]C(=N[C])[O-])=O)N=C([O])OC([C])([C])[C];427.2334:[c]1[c][c][c]c([c]1)[C][C](C(N2[C][C][C]([C][C]2)C(=N[C][C]=N[C])[O])=O)N=C([O])OC([C])([C])[C];437.2523:[c]([c])[c][C][C](C(N1[C][C][C]([C][C]1)C(=N[C][C]=N[C]C(=O)[O])[O])=O)N=C([O])OC([C])([C])[C];442.2257:[c]1[c][c][c]c([c]1)[C][C](C(N2[C][C][C]([C][C]2)C(=N[C]C(=N[C])[O-])[O])=O)N=C([O])OC([C])([C])[C];443.2314:[c]1[c][c][c]c([c]1)[C][C](C(N2[C][C][C]([C][C]2)C(=N[C]C(=N[C])[O-])[O])=O)N=C([O])OC([C])([C])[C];444.2425:[c]1[c][c][c]c([c]1)[C][C](C(N2[C][C][C]([C][C]2)C(=N[C]C(=N[C])[O-])[O])=O)N=C([O])OC([C])([C])[C];445.2457:[c]1[c][c][c]c([c]1)[C][C](C(N2[C][C][C]([C][C]2)C(=N[C]C(=N[C])[O-])[O])=O)N=C([O])OC([C])([C])[C];460.2364:[c]1[c][c][c]c([c]1)[C][C](C(N2[C][C][C]([C][C]2)C(=N[C][C]=N[C]C(=O)[O])[O])=O)N=C([O])O[C]([C])[C];461.24:[c]1[c][c][c]c([c]1)[C][C](C(N2[C][C][C]([C][C]2)C(=N[C][C]=N[C]C(=O)[O])[O])=O)N=C([O])O[C]([C])[C];462.2525:[c]1[c][c][c]c([c]1)[C][C](C([N][C][C][C]([C])C(=N[C][C]=N[C]C(=O)[O])[O])=O)N=C([O])OC([C])([C])[C];463.2552:[c]([c])c([c][c])[C][C](C(N1[C][C][C]([C][C]1)C(=N[C][C]=N[C]C(=O)[O])[O])=O)N=C([O])OC([C])([C])[C];478.2497:[c]([c])c([c][c])[C][C](C(N1[C][C][C]([C][C]1)C(=N[C]C(=N[C]C(=O)[O])[O-])[O])=O)N=C([O])OC([C])([C])[C] 489.23547297591 CNP0058305 C24H33N4O7- 169.1016:[C8H12N2O2]+H+;209.133:[C12H17NO2+H]+H+;389.1993:[C20H26N3O5]+H+;389.2448:[C21H30N3O4]+H+;406.2058:[C20H28N4O5+H]+H+;424.2162:[C23H29N4O4-H]+;425.2159:[C23H29N4O4]+;426.2308:[C23H29N4O4]+H+;427.2334:[C23H32N4O4-H]+;437.2523:[C21H30N4O6+2H]+H+;442.2257:[C23H31N4O5-H]+;443.2314:[C23H31N4O5]+;444.2425:[C23H31N4O5]+H+;445.2457:[C23H31N4O5+H]+H+;460.2364:[C23H30N4O6+H]+H+;461.24:[C23H30N4O6+2H]+H+;462.2525:[C23H31N4O6+2H]+H+;463.2552:[C23H32N4O6+2H]+H+;478.2497:[C23H32N4O7+H]+H+ UHFFFAOYSA WXHRMUBSUUEUCI 1204.566045705188 169.1016_44.3;209.133_49.4;389.1993_43.3;389.2448_45.3;406.2058_123.6;424.2162_247.2;425.2159_92.7;426.2308_442.9;427.2334_154.5;437.2523_55.6;442.2257_370.8;443.2314_123.6;444.2425_700.3;445.2457_247.2;460.2364_999.0;461.24_339.9;462.2525_968.1;463.2552_236.9;478.2497_123.6 19 42 755 755_CNP0058305 0.015424641316652853 0.8681907300887998 InChI=1S/C27H31N5O4/c1-15(2)21-25(35)31(17-10-6-5-7-11-17)26(30-21)27(4,36)14-20-23(33)28-16(3)22-29-19-13-9-8-12-18(19)24(34)32(20)22/h5-13,15-16,20-21,26,30,36H,14H2,1-4H3,(H,28,33) 753.0;1001.0;1058.0;1572.0;1772.0;1572.0;1672.0;908.0;1070.0;1070.0;1201.0;1877.0;1834.0;1224.0;1877.0;1977.0;1934.0;2077.0;1113.0;1013.0;1013.0;1113.0;753.0;653.0;653.0;753.0;1570.0;1324.0 2 169.1016:[C]([C])([C])[C]1C([N][C]([C]([C])[O])[N]1)=O;175.1125:[c]1[c][c][c]c([c]1)[N][C][N][C][C]([C])[C];199.147:[C]([C])([C])[C]1C([N][C](C([C])([C][C])[O])[N]1)=O;209.133:[c]([c])[c]N1C([C]([C]([C])[C])[N][C]1[C]([C])[O])=O;212.153:[C]([C])([C])[C]1C(N([c][c])[C](C([C])([C])[O])[N]1)=O;248.0954:[C]1([C])c2n[c]c([c])c(n2[C]([C][C]([C])[O])C(=N1)[O])=O;262.1086:[c]([c])c1[c]c(n2[C]([C][C]([C])[O])C(=N[C]([C])c2n1)[O])=O;266.106:[c]1[c][c]c2c([c]1)nc3[C]([C])N=[C][C]([C][C]([C])[O])n3c2=O;280.1219:[c]1[c][c]c2c([c]1)nc3[C]([C])N=[C][C]([C]C([C])([C])[O])n3c2=O;389.1993:[c]1[c][c][c]c([c]1)[N][C](C([C])([C][C]2[C]=N[C]([C])c3nc4[c][c][c][c]c4c(n23)=O)[O])[N];406.2058:[c]1[c][c][c]c([c]1)N2C([C][N][C]2C([C])([C][C]n3c([C][C])nc4[c][c][c][c]c4c3=O)[O])=O;408.2197:[c]1[c][c]c2c([c]1)nc([C][C])n([C][C]C([C])([C]3[N][C]([C]([C])[C])C(N3[c][c][c])=O)[O])c2=O;424.2162:[c]1[c][c][c]c([c]1)N2C([C]([C]([C])[C])[N][C]2C([C])([C][C](C(=[N])[O])nc([c][c][c][c][c])=O)[O])=O;425.2159:[c]1[c][c]c2c([c]1)nc3[C]([C])N=C([C]([C]C([C])([C]4[N][C]([C]([C])[C])C(N4[c])=O)[O])n3c2=O)[O];426.2308:[c]1[c][c][c]c([c]1)N2C([C]([C]([C])[C])[N][C]2C([C])([C][C](C(=N[C][C])[O])nc([c][c][c])=O)[O])=O;427.2334:[c]1[c][c][c]c([c]1)N2C([C]([C]([C])[C])[N][C]2C([C])([C][C](C(=N[C][C])[O])nc([c][c][c])=O)[O])=O;437.2523:[c]1[c][c][c]c([c]1)N2C([C]([C]([C])[C])[N][C]2C([C])([C][C]C(=N[C]([C])[c]n[c][c][c][c][c])[O])[O])=O;438.2526:[c]1[c][c][c]c([c]1)nc2[C]([C])N=C([C]([C]C([C])([C]3[N][C]([C]([C])[C])C(N3c([c][c])[c])=O)[O])n2)[O];442.2257:[c]1[c][c][c]c([c]1)N2C([C]([C]([C])[C])[N][C]2C([C])([C][C]3[C]=N[C]([C])c(nc4[c][c][c][c][c]4)n3)[O])=O;443.2314:[c]1[c][c][c]c([c]1)N2C([C]([C]([C])[C])[N][C]2C([C])([C][C]3[C]=N[C]([C])c(nc4[c][c][c][c][c]4)n3)[O])=O;444.2425:[c]1[c][c][c]c([c]1)N2C([C]([C]([C])[C])[N][C]2C([C])([C][C]3[C]=N[C]([C])c(nc4[c][c][c][c][c]4)n3)[O])=O;445.2457:[c]1[c][c][c]c([c]1)N2C([C]([C]([C])[C])[N][C]2C([C])([C][C]3[C]=N[C]([C])c(nc4[c][c][c][c][c]4)n3)[O])=O;460.2364:[c]1[c][c][c]c([c]1)N2C([C]([C]([C])[C])[N][C]2C([C])([C][C]3C(=N[C]([C])c(nc4[c][c][c][c][c]4)n3)[O])[O])=O;461.24:[c]1[c][c][c]c([c]1)N2C([C]([C]([C])[C])[N][C]2C([C])([C][C]3C(=N[C]([C])c(nc4[c][c][c][c][c]4)n3)[O])[O])=O;462.2525:[c]1[c][c][c]c([c]1)N2C([C]([C]([C])[C])[N][C]2C([C])([C][C]3C(=N[C]([C])c(nc4[c][c][c][c][c]4)n3)[O])[O])=O;463.2552:[c]1[c][c][c]c([c]1)N2C([C]([C]([C])[C])[N][C]2C([C])([C][C]3C(=N[C]([C])c(nc4[c][c][c][c][c]4)n3)[O])[O])=O;464.2569:[c]([c])[c]c([c][c])N1C([C]([C]([C])[C])[N][C]1C([C])([C][C](C(=N[C][C])[O])nc(c2[c][c][c][c][c]2)=O)[O])=O;478.2497:[c]1[c][c]c2c([c]1)nc3[C]([C])N=C([C]([C]C([C])([C]4[N][C]([C]([C])[C])C(N4c([c][c])[c][c])=O)[O])n3c2=O)[O] 489.237604472 CNP0305405 C27H31N5O4 169.1016:[C8H14N2O2-H]+;175.1125:[C11H15N2]+;199.147:[C10H17N2O2+H]+H+;209.133:[C11H16N2O2]+H+;212.153:[C11H17N2O2+2H]+H+;248.0954:[C12H13N3O3]+H+;262.1086:[C13H14N3O3+H]+H+;266.106:[C15H14N3O2-2H]+;280.1219:[C16H15N3O2-H]+;389.1993:[C22H21N5O2+H]+H+;406.2058:[C23H23N4O3+2H]+H+;408.2197:[C23H27N4O3]+H+;424.2162:[C23H27N4O4]+H+;425.2159:[C22H26N5O4]+H+;426.2308:[C23H29N4O4]+H+;427.2334:[C23H29N4O4+H]+H+;437.2523:[C25H31N4O3+H]+H+;438.2526:[C24H29N5O3+2H]+H+;442.2257:[C26H29N5O2-H]+;443.2314:[C26H29N5O2]+;444.2425:[C26H29N5O2]+H+;445.2457:[C26H29N5O2+H]+H+;460.2364:[C26H31N5O3-H]+;461.24:[C26H31N5O3]+;462.2525:[C26H31N5O3]+H+;463.2552:[C26H31N5O3+H]+H+;464.2569:[C26H31N4O4]+H+;478.2497:[C26H30N5O4+H]+H+ UHFFFAOYSA PZCYVUJYVOAEFM 1149.8370648259347 169.1016_44.3;175.1125_63.9;199.147_47.4;209.133_49.4;212.153_46.3;248.0954_56.6;262.1086_44.3;266.106_133.9;280.1219_78.3;389.1993_43.3;406.2058_123.6;408.2197_164.8;424.2162_247.2;425.2159_92.7;426.2308_442.9;427.2334_154.5;437.2523_55.6;438.2526_56.6;442.2257_370.8;443.2314_123.6;444.2425_700.3;445.2457_247.2;460.2364_999.0;461.24_339.9;462.2525_968.1;463.2552_236.9;464.2569_44.3;478.2497_123.6 28 42 755 755_CNP0305405 0.01496700500842443 0.8549108658828296 InChI=1S/C27H31N5O4/c1-27-23-18(20-16-17(36-4)10-11-21(20)29-23)12-15-31(27)26(35)32(25(27)34)22-9-6-5-8-19(22)24(33)28-13-7-14-30(2)3/h5-6,8-11,16,29H,7,12-15H2,1-4H3,(H,28,33) 1070.0;710.0;610.0;610.0;1584.0;710.0;2285.0;1324.0;1977.0;1058.0;1248.0;1672.0;1584.0;1158.0;1834.0;2184.0;1729.0;2284.0;2648.0;1934.0;2034.0;920.0;970.0;970.0 2 175.1125:[c]([c][c][c][C]=N[C][C][C]N([C])[C])[c];248.0954:[c]([c])c([c]C(=N[C][C][C]N([C])[C])[O])N([C]=O)[C]=O;262.1086:[c]1[c][c]c(c([c]1)N([C]=O)[C]=O)C(=N[C][C][C][N][C])[O];266.106:[c]1[c]c([c]c2c3[C][C]N4C([N][C]C4([C])c3nc12)=O)O[C];280.1219:[c]1[c][c][c]c([c]1)N2C(C3([C])c4c([C][C]N3C2=O)[c][c]n4)=O;389.1993:[c]1[c][c]c(c([c]1)N2C(C3([C])c4c([C][C]N3C2=O)[c][c]n4)=O)[C]=N[C][C][C]N([C])[C];406.2058:[c]1[c][c]c(c([c]1)[N]C(C2([C])c3c([C][C][N]2)c4[c]c([c][c]c4n3)O[C])=O)C(=N[C][C])[O];408.2197:[c]1[c][c]c(c([c]1)[N]C([C]([C])[c]nc2[c][c]c([c][c]2)O[C])=O)C(=N[C][C][C]N([C])[C])[O];424.2162:[c]1[c][c]c(c([c]1)N2C([C]([C])N([C][C][c][c][c][c]O[C])C2=O)=O)C(=N[C][C][C]N([C])[C])[O];425.2159:[c]1[c]c([c]c2c3[C][C]N4C(N([c][c]C(=N[C][C][C][N][C])[O])C(C4([C])c3nc12)=O)=O)O[C];426.2308:[c]1[c][c]c(c([c]1)N2C([C]([C])N([C][C][c][c][c][c]O[C])C2=O)=O)C(=N[C][C][C]N([C])[C])[O];427.2334:[C]([C][C]N([C])[C])N=C([c][c]N1C(C2([C])c3c([C][C]N2C1=O)c([c][c]O[C])c([c])n3)=O)[O];437.2523:[c]([c])c([c]C(=N[C][C][C]N([C])[C])[O])[N]C(C1([C])c2c([C][C][N]1)c3[c]c([c][c]c3n2)O[C])=O;438.2526:[c]([c])c([c]C(=N[C][C][C]N([C])[C])[O])[N]C(C1([C])c2c([C][C][N]1)c3[c]c([c][c]c3n2)O[C])=O;442.2257:[c]1[c][c]c(c([c]1)N2C(C3([C])c4c([C][C]N3C2=O)c5[c][c][c][c]c5n4)=O)[C]=N[C][C][C]N([C])[C];443.2314:[c]1[c][c]c(c([c]1)[N]C(C2([C])c3c([C][C][N]2)c4[c]c([c][c]c4n3)O[C])=O)[C]=N[C][C][C]N([C])[C];444.2425:[c]1[c][c]c(c([c]1)[N]C(C2([C])c3c([C][C][N]2)c4[c]c([c][c]c4n3)O[C])=O)[C]=N[C][C][C]N([C])[C];445.2457:[c]1[c][c]c(c([c]1)[N]C(C2([C])c3c([C][C][N]2)c4[c]c([c][c]c4n3)O[C])=O)[C]=N[C][C][C]N([C])[C];460.2364:[c]1[c][c]c(c([c]1)[N]C(C2([C])c3c([C][C][N]2)c4[c]c([c][c]c4n3)O[C])=O)C(=N[C][C][C]N([C])[C])[O];461.24:[c]1[c][c]c(c([c]1)[N]C(C2([C])c3c([C][C][N]2)c4[c]c([c][c]c4n3)O[C])=O)C(=N[C][C][C]N([C])[C])[O];462.2525:[c]1[c][c]c(c([c]1)[N]C(C2([C])c3c([C][C][N]2)c4[c]c([c][c]c4n3)O[C])=O)C(=N[C][C][C]N([C])[C])[O];463.2552:[c]1[c][c]c(c([c]1)[N]C(C2([C])c3c([C][C][N]2)c4[c]c([c][c]c4n3)O[C])=O)C(=N[C][C][C]N([C])[C])[O];464.2569:[c]([c])c(c([c][c])N1C([C]([C])N([C][C][c]c2[c]c([c][c][c]2)O[C])C1=O)=O)C(=N[C][C][C]N([C])[C])[O];478.2497:[c]([c])c(c([c])C(=N[C][C][C]N([C])[C])[O])N1C(C2([C])c3c([C][C]N2C1=O)c4[c]c([c][c]c4n3)O[C])=O 489.237604472 CNP0239419 C27H31N5O4 175.1125:[C11H15N2]+;248.0954:[C12H15N3O3-H]+;262.1086:[C13H14N3O3+H]+H+;266.106:[C15H14N3O2-2H]+;280.1219:[C16H12N3O2+H]+H+;389.1993:[C22H23N5O2]+;406.2058:[C23H23N4O3+2H]+H+;408.2197:[C23H27N4O3]+H+;424.2162:[C23H28N4O4]+;425.2159:[C22H24N5O4+2H]+H+;426.2308:[C23H28N4O4+H]+H+;427.2334:[C22H26N5O4+2H]+H+;437.2523:[C24H29N5O3+H]+H+;438.2526:[C24H29N5O3+2H]+H+;442.2257:[C26H25N5O2+2H]+H+;443.2314:[C26H29N5O2]+;444.2425:[C26H29N5O2]+H+;445.2457:[C26H29N5O2+H]+H+;460.2364:[C26H31N5O3-H]+;461.24:[C26H31N5O3]+;462.2525:[C26H31N5O3]+H+;463.2552:[C26H31N5O3+H]+H+;464.2569:[C26H30N4O4+H]+H+;478.2497:[C26H30N5O4+H]+H+ UHFFFAOYSA XIECZEJRQIYTDX 1132.2491321854675 175.1125_63.9;248.0954_56.6;262.1086_44.3;266.106_133.9;280.1219_78.3;389.1993_43.3;406.2058_123.6;408.2197_164.8;424.2162_247.2;425.2159_92.7;426.2308_442.9;427.2334_154.5;437.2523_55.6;438.2526_56.6;442.2257_370.8;443.2314_123.6;444.2425_700.3;445.2457_247.2;460.2364_999.0;461.24_339.9;462.2525_968.1;463.2552_236.9;464.2569_44.3;478.2497_123.6 24 42 755 755_CNP0239419 0.014924274307688978 0.8228053775148532 InChI=1S/C26H35NO8/c1-11-4-6-15-17-9-14-10-25(15,35-12(2)28)23-20(24(33)34-3)22(32)19-16(26(14,23)27(11)17)7-5-13(21(19)31)8-18(29)30/h11,13-17,19,21-22,31-32H,4-10H2,1-3H3,(H,29,30) 448.0;696.0;796.0;1449.0;1639.0;1349.0;1406.0;1349.0;808.0;708.0;708.0;808.0;448.0;348.0;348.0 2 169.1016:[C]1[C][C]([C])[N][C][C]1[C]OC([C])=O;209.133:[C]([C])([C])[N][C]1[C][C][C][C]([C]1[C])OC([C])=O;424.2162:[C]1[C][C]([C])N2[C]3[C][C]4[C]C([C]13)(C5=C([C]([C]6[C]([C][C][C]([C])[C]6)C452)[O])C(=O)O[C])OC([C])=O;425.2159:[C]1[C][C]([C])N2[C]3[C][C]4[C]C([C]13)(C5=C([C]([C]6[C]([C][C][C]([C])[C]6)C452)[O])C(=O)O[C])OC([C])=O;426.2308:[C]1[C][C]([C])N2[C]3[C][C]4[C]C([C]13)(C5=C([C]([C]6[C]([C][C][C]([C])[C]6)C452)[O])C(=O)O[C])OC([C])=O;427.2334:[C]1[C][C]([C])N2[C]3[C][C]4[C]C([C]13)(C5=C([C]([C]6[C]([C][C][C]([C])[C]6)C452)[O])C(=O)O[C])OC([C])=O;442.2257:[C]1[C][C]([C])N2[C]3[C][C]4[C]C([C]13)(C5=C([C]([C]6[C]([C][C][C]([C])[C]6[O])C452)[O])C(=O)O[C])OC([C])=O;443.2314:[C]1[C][C]([C])N2[C]3[C][C]4[C]C([C]13)(C5=C([C]([C]6[C]([C][C][C]([C])[C]6[O])C452)[O])C(=O)O[C])OC([C])=O;444.2425:[C]1[C][C]([C])N2[C]3[C][C]4[C]C([C]13)(C5=C([C]([C]6[C]([C][C][C]([C])[C]6[O])C452)[O])C(=O)O[C])OC([C])=O;445.2457:[C]1[C][C]([C])N2[C]3[C][C]4[C]C([C]13)(C5=C([C]([C]6[C]([C][C][C]([C])[C]6[O])C452)[O])C(=O)O[C])OC([C])=O;460.2364:[C]1[C][C]([C])N2[C]3[C][C]4[C]C([C]13)(C5=C([C]([C][C]([C][C][C][C]C(=O)[O])C452)[O])C(=O)O[C])OC([C])=O;461.24:[C]1[C][C]([C])N2[C]3[C][C]4[C]C([C]13)(C5=C([C]([C][C]([C][C][C][C]C(=O)[O])C452)[O])C(=O)O[C])OC([C])=O;462.2525:[C]1[C][C]([C]C(=O)[O])[C]([C]2[C]1C34[C]5[C][C]([C]([C])C([C]5)(C3=C([C]2[O])C(=O)O[C])O[C][C])N4[C][C])[O];464.2569:[C]([C][C][C])[C]C1([C][C]([C])[C]2[C]3[C][C][C]([C]C(=O)[O])[C]([C]3[C](C(=C12)C(=O)O[C])[O])[O])OC([C])=O;478.2497:[C]1[C][C]([C])[N][C]2[C][C][C]C([C]12)([C]=C([C]([C]3[C][C][C][C]([C]C(=O)[O])[C]3[O])[O])C(=O)O[C])OC([C])=O 489.2362670799999 CNP0251542 C26H35NO8 169.1016:[C9H13NO2+H]+H+;209.133:[C12H18NO2]+H+;424.2162:[C25H31NO5-H]+;425.2159:[C25H31NO5]+;426.2308:[C25H31NO5]+H+;427.2334:[C25H31NO5+H]+H+;442.2257:[C25H33NO6-H]+;443.2314:[C25H33NO6]+;444.2425:[C25H33NO6]+H+;445.2457:[C25H33NO6+H]+H+;460.2364:[C25H33NO7]+H+;461.24:[C25H33NO7+H]+H+;462.2525:[C25H33NO7+2H]+H+;464.2569:[C25H34O8+H]+H+;478.2497:[C25H35NO8]+H+ UHFFFAOYSA VXFGCZJFDBECBO 1089.7284288072349 169.1016_44.3;209.133_49.4;424.2162_247.2;425.2159_92.7;426.2308_442.9;427.2334_154.5;442.2257_370.8;443.2314_123.6;444.2425_700.3;445.2457_247.2;460.2364_999.0;461.24_339.9;462.2525_968.1;464.2569_44.3;478.2497_123.6 15 42 755 755_CNP0251542 0.016939801827663522 0.8126541802070381 InChI=1S/C27H31N5O4/c1-27(2,3)36-26(35)30-22(15-18-16-31(4)23-12-8-6-9-19(18)23)24(33)28-13-14-32-17-29-21-11-7-5-10-20(21)25(32)34/h5-12,16-17,22H,13-15H2,1-4H3,(H,28,33)(H,30,35) 1113.0;753.0;653.0;1573.0;653.0;853.0;753.0;1673.0;710.0;1018.0;865.0;1730.0;2285.0;713.0;1834.0;1729.0;2034.0;2241.0;1977.0;2077.0;1113.0;1013.0;1013.0 2 169.1016:[c]([C][C]N=C([O])OC([C])([C])[C])[c];175.1125:C([C]N=C([O])OC([C])([C])[C])(=[N])[O];199.147:[c]([C][C]N=C([O])OC([C])([C])[C])[c]n[C];262.1086:[c]1[c][c]c2c([C][C](C(=[N])[O])N=C([O])[O])[c]n([C])c2[c]1;266.106:[c]1[c][c]c2c([c]1)n[c]n([C][C]N=C([C][C][c][c])[O])c2=O;280.1219:[C]([C]N=C([C]([C][c])N=C([O])OC([C])([C])[C])[O])n([c])c=O;389.1993:[c]1[c][c]c2c([c]1)n[c]n([C][C]N=C([C]([C]c3[c]n([C])c4[c][c][c][c]c34)[N])[O])c2=O;424.2162:[c]1[c][c]c([c][c]1)c(n[C][C]N=C([C]([C]c2[c]n([C])[c]c2[c])N=C([O])OC([C])([C])[C])[O])=O;425.2159:[c]1[c][c]c2c([c]1)n[c]n([C][C]N=C([C]([C]c3[c]n[c][c]3)N=C([O])OC([C])([C])[C])[O])c2=O;426.2308:[c]1[c][c]c([c][c]1)c(n[C][C]N=C([C]([C]c2[c]n([C])[c]c2[c])N=C([O])OC([C])([C])[C])[O])=O;427.2334:[c]1[c][c]c2c([C][C](C(=N[C][C]n([c][n])c([c])=O)[O])N=C([O])OC([C])([C])[C])[c]n([C])c2[c]1;437.2523:[c]1[c][c]c2c([C][C](C(=N[C][C]n[c]nc([c][c])[c])[O])N=C([O])OC([C])([C])[C])[c]n([C])c2[c]1;438.2526:[c]1[c][c]c2c([C][C](C(=N[C][C]n[c]nc([c][c])[c])[O])N=C([O])OC([C])([C])[C])[c]n([C])c2[c]1;442.2257:[c]1[c][c][c]c([c]1)n[c]n[C][C]N=[C][C]([C]c2[c]n([C])c3[c][c][c][c]c23)N=C([O])OC([C])([C])[C];443.2314:[c]1[c][c][c]c([c]1)n[c]n[C][C]N=[C][C]([C]c2[c]n([C])c3[c][c][c][c]c23)N=C([O])OC([C])([C])[C];444.2425:[c]1[c][c][c]c([c]1)n[c]n[C][C]N=[C][C]([C]c2[c]n([C])c3[c][c][c][c]c23)N=C([O])OC([C])([C])[C];445.2457:[c]1[c][c][c]c([c]1)n[c]n[C][C]N=[C][C]([C]c2[c]n([C])c3[c][c][c][c]c23)N=C([O])OC([C])([C])[C];460.2364:[c]1[c][c][c]c([c]1)n[c]n[C][C]N=C([C]([C]c2[c]n([C])c3[c][c][c][c]c23)N=C([O])OC([C])([C])[C])[O];461.24:[c]1[c][c][c]c([c]1)n[c]n[C][C]N=C([C]([C]c2[c]n([C])c3[c][c][c][c]c23)N=C([O])OC([C])([C])[C])[O];462.2525:[c]1[c][c][c]c([c]1)n[c]n[C][C]N=C([C]([C]c2[c]n([C])c3[c][c][c][c]c23)N=C([O])OC([C])([C])[C])[O];463.2552:[c]1[c][c][c]c([c]1)n[c]n[C][C]N=C([C]([C]c2[c]n([C])c3[c][c][c][c]c23)N=C([O])OC([C])([C])[C])[O];464.2569:[c]1[c][c]c([c][c]1)c(n[C][C]N=C([C]([C]c2[c]n([C])c3[c][c][c][c]c23)N=C([O])OC([C])([C])[C])[O])=O;478.2497:[c]1[c][c]c(c([c]1)[n])c(n[C][C]N=C([C]([C]c2[c]n([C])c3[c][c][c][c]c23)N=C([O])OC([C])([C])[C])[O])=O 489.237604472 CNP0404180 C27H31N5O4 169.1016:[C9H14NO2]+H+;175.1125:[C7H12N2O3+2H]+H+;199.147:[C10H17N2O2+H]+H+;262.1086:[C13H13N3O3+2H]+H+;266.106:[C15H14N3O2-2H]+;280.1219:[C13H19N3O4-H]+;389.1993:[C22H21N5O2+H]+H+;424.2162:[C23H27N4O4]+H+;425.2159:[C22H24N5O4+2H]+H+;426.2308:[C23H27N4O4+2H]+H+;427.2334:[C22H27N5O4+H]+H+;437.2523:[C24H29N5O3+H]+H+;438.2526:[C24H29N5O3+2H]+H+;442.2257:[C26H29N5O2-H]+;443.2314:[C26H29N5O2]+;444.2425:[C26H29N5O2]+H+;445.2457:[C26H29N5O2+H]+H+;460.2364:[C26H31N5O3-H]+;461.24:[C26H31N5O3]+;462.2525:[C26H31N5O3]+H+;463.2552:[C26H31N5O3+H]+H+;464.2569:[C26H30N4O4+H]+H+;478.2497:[C26H30N5O4+H]+H+ UHFFFAOYSA RKGMXCVBWZYQJE 1076.284121568786 169.1016_44.3;175.1125_63.9;199.147_47.4;262.1086_44.3;266.106_133.9;280.1219_78.3;389.1993_43.3;424.2162_247.2;425.2159_92.7;426.2308_442.9;427.2334_154.5;437.2523_55.6;438.2526_56.6;442.2257_370.8;443.2314_123.6;444.2425_700.3;445.2457_247.2;460.2364_999.0;461.24_339.9;462.2525_968.1;463.2552_236.9;464.2569_44.3;478.2497_123.6 23 42 755 755_CNP0404180 0.014386271565390848 0.791346701525627 InChI=1S/C29H35N3O2S/c1-18(28(34)32(4)17-20-9-6-5-7-10-20)22-12-13-29(3)15-23-25(19(2)24(29)26(22)33)31-27(35-23)21-11-8-14-30-16-21/h5-11,14,16,18-19,22,24,26,33H,12-13,15,17H2,1-4H3 1144.0;1734.0;1201.0;1101.0;1101.0;2020.0;2120.0;1746.0;1772.0;1584.0;1684.0;1224.0;1224.0;1324.0;2042.0;1842.0;2167.0;1706.0;1539.0;1439.0;1439.0;1539.0;696.0;796.0;1639.0;1225.0;1325.0;1324.0 2 169.1016:[C][C][C]([C]([C])C(N([C])[C])=O)[C][O];175.1125:[C]1[C][C][C]([C]2[C]([C])[c][c][C]C12[C])[O];199.147:[C]1[C][C]([C]([C])C([N][C])=O)[C]([C][C]1[C])[O];209.133:[C]1[C][C]([C]([C])C([N][C])=O)[C]([C]C1([C])[C])[O];212.153:[C]1[C][C]([C]([C])C([N][C])=O)[C]([C]C1([C])[C])[O];248.0954:[C]1([C])[C]([C][O])[C]([C])[C]c2c1nc(-[c][c]n[c])s2;262.1086:[C]1([C])[C]([C][O])[C]([C])[C]c2c1nc(-c([c])[c]n[c])s2;352.2606:[c]1[c][c][c]c([c]1)[C]N([C])C([C]([C])[C]2[C][C]C3([C])[C][c]c([C]([C])[C]3[C]2)[n])=O;389.1993:[C]1[C][C]([C]([C])C(N([C])[C])=O)[C]([C]2[C]([C])c3c([C]C12[C])sc(-[c][c]n[c])n3)[O];406.2058:[c]1[c][c]n[c]c1-c2nc3[C]([C])[C]4[C][C]([C][C]C4([C])[C]c3s2)[C]([C])C(N([C])[C][c])=O;408.2197:[c]1[c][c]n[c]c1-c2nc3[C]([C])[C]4[C][C]([C][C]C4([C])[C]c3s2)[C]([C])C(N([C])[C][c])=O;424.2162:[c]1[c][c]n[c]c1-c2nc3[C]([C])[C]4[C]([C]([C][C]C4([C])[C]c3s2)[C]([C])C(N([C])[C][c])=O)[O];425.2159:[c]1[c][c]n[c]c1-c2nc3[C]([C])[C]4[C]([C]([C][C]C4([C])[C]c3s2)[C]([C])C(N([C])[C][c])=O)[O];426.2308:[c]1[c][c]n[c]c1-c2nc3[C]([C])[C]4[C]([C]([C][C]C4([C])[C]c3s2)[C]([C])C(N([C])[C][c])=O)[O];427.2334:[c]1[c][c][c]c([c]1)[C]N([C])C([C]([C])[C][C]([C]2[C]([C])c([c][C][C]2[C])n[c]-c3[c][c][c]n[c]3)[O])=O;428.2715:[c]1[c][c][c]c([c]1)[C]N([C])C([C]([C])[C][C][C]C2([C])[C][c]c([C]([C])[C]2)n[c]-c3[c][c][c]n[c]3)=O;437.2523:[c]([c])[c][C]N([C])[C][C]([C])[C]1[C][C]C2([C])[C]c3c([C]([C])[C]2[C]1[O])nc(-c4[c][c][c]n[c]4)s3;438.2526:[c]1[c][c][c]c([c]1)[C]N([C])C([C]([C])[C]2[C][C]C3([C])[C][c]c([C]([C])[C]3[C]2)n[c]-c4[c][c][c]n[c]4)=O;442.2257:[c]1[c][c][c]c([c]1)[C]N([C])[C][C]([C])[C][C][C]C2([C])[C]c3c([C]([C])[C]2)nc(-c4[c][c][c]n[c]4)s3;443.2314:[c]1[c][c][c]c([c]1)[C]N([C])[C][C]([C])[C][C][C]C2([C])[C]c3c([C]([C])[C]2)nc(-c4[c][c][c]n[c]4)s3;444.2425:[c]1[c][c][c]c([c]1)[C]N([C])[C][C]([C])[C][C][C]C2([C])[C]c3c([C]([C])[C]2)nc(-c4[c][c][c]n[c]4)s3;445.2457:[c]1[c][c][c]c([c]1)[C]N([C])[C][C]([C])[C][C][C]C2([C])[C]c3c([C]([C])[C]2)nc(-c4[c][c][c]n[c]4)s3;460.2364:[c]1[c][c][c]c([c]1)[C]N([C])C([C]([C])[C][C][C]C2([C])[C]c3c([C]([C])[C]2)nc(-c4[c][c][c]n[c]4)s3)=O;461.24:[c]1[c][c][c]c([c]1)[C]N([C])C([C]([C])[C][C][C]C2([C])[C]c3c([C]([C])[C]2)nc(-c4[c][c][c]n[c]4)s3)=O;462.2525:[c]1[c][c][c]c([c]1)[C]N([C])[C][C]([C])[C][C]([C]2[C]([C])c3c([C]C2([C])[C])sc(-c4[c][c][c]n[c]4)n3)[O];463.2552:[c]1[c][c][c]c([c]1)[C]N([C])C([C]([C])[C]2[C][C]C3([C])[C]c4c([C]([C])[C]3[C]2[O])nc(-c([c][c])[c])s4)=O;464.2569:[c]1[c][c][c]c([c]1)[C]N([C])C([C]([C])[C]2[C][C]C3([C])[C]c4c([C]([C])[C]3[C]2[O])nc(-c([c][c])[c])s4)=O;478.2497:[c]([c])c([c][c])[C]N([C])C([C]([C])[C]1[C][C]C2([C])[C]c3c([C]([C])[C]2[C]1[O])nc(-c4[c][c][c]n[c]4)s3)=O 489.24499836000007 CNP0271141 C29H35N3O2S 169.1016:[C9H16NO2-H]+;175.1125:[C12H17O-2H]+;199.147:[C11H18NO2+2H]+H+;209.133:[C12H20NO2-H]+;212.153:[C12H20NO2+H]+H+;248.0954:[C13H14N2OS+H]+H+;262.1086:[C14H15N2OS+2H]+H+;352.2606:[C23H29N2O+2H]+H+;389.1993:[C21H28N3O2S+2H]+H+;406.2058:[C24H28N3OS]+;408.2197:[C24H28N3OS+H]+H+;424.2162:[C24H30N3O2S]+;425.2159:[C24H30N3O2S]+H+;426.2308:[C24H30N3O2S+H]+H+;427.2334:[C27H31N3O2-2H]+;428.2715:[C28H33N3O]+H+;437.2523:[C26H32N3OS+2H]+H+;438.2526:[C29H34N3O-2H]+;442.2257:[C28H33N3S-H]+;443.2314:[C28H33N3S]+;444.2425:[C28H33N3S]+H+;445.2457:[C28H33N3S+H]+H+;460.2364:[C28H33N3OS]+H+;461.24:[C28H33N3OS+H]+H+;462.2525:[C28H33N3OS+2H]+H+;463.2552:[C28H34N2O2S]+H+;464.2569:[C28H34N2O2S+H]+H+;478.2497:[C28H34N3O2S+H]+H+ UHFFFAOYSA DZGUCDAQJGVYSD 1048.064367663594 169.1016_44.3;175.1125_63.9;199.147_47.4;209.133_49.4;212.153_46.3;248.0954_56.6;262.1086_44.3;352.2606_54.6;389.1993_43.3;406.2058_123.6;408.2197_164.8;424.2162_247.2;425.2159_92.7;426.2308_442.9;427.2334_154.5;428.2715_61.8;437.2523_55.6;438.2526_56.6;442.2257_370.8;443.2314_123.6;444.2425_700.3;445.2457_247.2;460.2364_999.0;461.24_339.9;462.2525_968.1;463.2552_236.9;464.2569_44.3;478.2497_123.6 28 42 755 755_CNP0271141 0.014347508000188292 0.7837175325671449 InChI=1S/C27H31N5O4/c33-26(31-13-11-30(12-14-31)16-19-5-6-24-25(15-19)36-18-35-24)7-9-28-27(34)32-10-8-21-20-3-1-2-4-22(20)29-23(21)17-32/h1-6,15,29H,7-14,16-18H2,(H,28,34) 820.0;720.0;820.0;915.0;1125.0;1573.0;2144.0;2285.0;1729.0;1324.0;1223.0;970.0;1013.0;2034.0;1280.0;1180.0;1080.0;1080.0;2144.0;820.0;720.0;720.0 2 169.1016:[C]([C]C(N([C][C])[C][C])=O)N=[C][O];175.1125:[c]1[c]c([c][c][c]1)[C]N2[C][C][N][C][C]2;209.133:[C]1[C]N([C][C][N]1)[C][c][c]c2c([c])O[C]O2;262.1086:[c]1[c]c([c]c2c1O[C]O2)[C][N][C][C][N]C([C][C][N])=O;266.106:[c]1[c][c]c2c3[C][C]N([C]c3nc2[c]1)[C]=N[C][C]C([N])=O;280.1219:[c]1[c][c]c2c3[C][C]N([C]c3nc2[c]1)[C]=N[C][C]C([N][C])=O;389.1993:[c]1[c][c]c2c3[C][C]N([C]c3nc2[c]1)C(=N[C][C]C([N][C][C][N][C]c([c][c])[c])=O)[O];424.2162:[c]1[c][c]c2c3[C][C]N([C]c3nc2[c]1)[C]=N[C][C]C(N4[C][C]N([C][C]4)[C]c5[c][c][c][c][c]5)=O;425.2159:[c]1[c][c]c2c3[C][C]N([C]c3nc2[c]1)[C]=N[C][C]C(N4[C][C]N([C][C]4)[C]c5[c][c][c][c][c]5)=O;426.2308:[c]1[c][c]c2c3[C][C]N([C]c3nc2[c]1)[C]=N[C][C]C(N4[C][C]N([C][C]4)[C]c5[c][c][c][c][c]5)=O;427.2334:[c]1[c][c]c2c3[C][C]N([C]c3nc2[c]1)[C]=N[C][C]C(N4[C][C]N([C][C]4)[C]c5[c][c][c][c][c]5)=O;437.2523:[c]1[c]c([c]c([c]1)O[C])[C]N2[C][C]N([C][C]2)C([C][C]N=C(N3[C][C]c4c([c])[c]nc4[C]3)[O])=O;442.2257:[c]1[c][c]c2c3[C][C]N([C]c3nc2[c]1)C(=N[C][C]C(N4[C][C]N([C][C]4)[C]c5[c][c][c][c][c]5)=O)[O];443.2314:[c]1[c][c]c2c3[C][C]N([C]c3nc2[c]1)C(=N[C][C]C(N4[C][C]N([C][C]4)[C]c5[c][c][c][c][c]5)=O)[O];444.2425:[c]1[c][c]c2c3[C][C]N([C]c3nc2[c]1)C(=N[C][C]C(N4[C][C]N([C][C]4)[C]c5[c][c][c][c][c]5)=O)[O];445.2457:[c]1[c][c]c2c3[C][C]N([C]c3nc2[c]1)C(=N[C][C]C(N4[C][C]N([C][C]4)[C]c5[c][c][c][c][c]5)=O)[O];460.2364:[c]1[c][c]c2c3[C][C]N([C]c3nc2[c]1)C(=N[C][C]C(N4[C][C]N([C][C]4)[C]c5[c][c]c([c][c]5)[O])=O)[O];461.24:[c]1[c][c]c2c3[C][C]N([C]c3nc2[c]1)C(=N[C][C]C(N4[C][C]N([C][C]4)[C]c5[c][c]c([c][c]5)[O])=O)[O];462.2525:[c]1[c][c]c2c([C])c([C][N]C(=N[C][C]C(N3[C][C]N([C][C]3)[C]c4[c][c][c]c([c]4)O[C])=O)[O])nc2[c]1;463.2552:[c]([c])c1c([c])c2[C][C]N([C]c2n1)C(=N[C][C]C(N3[C][C]N([C][C]3)[C]c4[c][c][c]c([c]4)O[C])=O)[O];464.2569:[c]([c])c([c][C][C]N([C])C(=N[C][C]C(N1[C][C]N([C][C]1)[C]c2[c][c]c3c([c]2)O[C]O3)=O)[O])[c][c][c];478.2497:[c]([c])c1c([c])c2[C][C]N([C]c2n1)C(=N[C][C]C(N3[C][C]N([C][C]3)[C]c4[c][c]c5c([c]4)O[C]O5)=O)[O] 489.2376044720001 CNP0335331 C27H31N5O4 169.1016:[C8H13N2O2]+;175.1125:[C11H13N2+H]+H+;209.133:[C11H14N2O2+2H]+H+;262.1086:[C13H15N3O3]+H+;266.106:[C15H14N4O]+;280.1219:[C16H16N4O]+;389.1993:[C22H25N5O2-2H]+;424.2162:[C26H28N5O-2H]+;425.2159:[C26H28N5O-H]+;426.2308:[C26H28N5O]+;427.2334:[C26H28N5O]+H+;437.2523:[C24H28N5O3+2H]+H+;442.2257:[C26H29N5O2-H]+;443.2314:[C26H29N5O2]+;444.2425:[C26H29N5O2]+H+;445.2457:[C26H29N5O2+H]+H+;460.2364:[C26H29N5O3]+H+;461.24:[C26H29N5O3+H]+H+;462.2525:[C26H29N5O3+2H]+H+;463.2552:[C26H30N5O3+2H]+H+;464.2569:[C26H30N4O4+H]+H+;478.2497:[C26H30N5O4+H]+H+ UHFFFAOYSA CHETZIOVIQDXIR 1037.9602500564124 169.1016_44.3;175.1125_63.9;209.133_49.4;262.1086_44.3;266.106_133.9;280.1219_78.3;389.1993_43.3;424.2162_247.2;425.2159_92.7;426.2308_442.9;427.2334_154.5;437.2523_55.6;442.2257_370.8;443.2314_123.6;444.2425_700.3;445.2457_247.2;460.2364_999.0;461.24_339.9;462.2525_968.1;463.2552_236.9;464.2569_44.3;478.2497_123.6 22 42 755 755_CNP0335331 0.014321575444951723 0.7675831045421793 InChI=1S/C25H35N3O7/c1-25(2,32)19-11-15-17(34-19)12-18-20(23(15)33-13-5-3-4-6-13)21(31)14(8-10-29)22(35-18)16(30)7-9-28-24(26)27/h12-13,16,19,29-30,32H,3-11H2,1-2H3,(H4,26,27,28) 1001.0;796.0;696.0;1013.0;696.0;796.0;2037.0;1324.0;1932.0;1256.0;1056.0;1224.0;1672.0;808.0;1520.0;460.0;1592.0;1944.0;2044.0;753.0;853.0;1056.0 2 169.1016:[C]([C][C]([c][c][C][C][O])[O])[N][C]=[N];212.153:[C]([C])[C]([C][C])O[c][c][C][C](C([C])([C])[O])[O];248.0954:[C]1[C][C][C]([C]1)Oc2c3[C][C]Oc3[c]c(c2c=O)o;262.1086:[C]1[C][C][C]([C]1)Oc2c3[C][C]([C]([C])[O])Oc3[c]c([c]2)o;266.106:[C]([C][C](c1c([C][C][O])c([c]c([c])o1)=O)[O])[N]C(=[N])[N];280.1219:[C]1[C][C][C]([C]1)O[c]c2[c]oc(c([C][C][O])c2=O)[C]([C])[O];389.1993:[C]1[C][C][C]([C]1)Oc2[c][c][c]c3c2c(c([C][C][O])c([C]([C][C][N]C(=[N])[N])[O])o3)=O;389.2448:[C]1[C][C][C]([C]1)Oc2c3[C][C](C([C])([C])[O])Oc3[c]c([c]2)o[c][C][C][C][N]C(=[N])[N];406.2058:[C]([C][C](c1c([C][C][O])c(c2c([c]c3c([C][C](C([C])([C])[O])O3)[c]2)o1)=O)[O])[N]C(=[N])[N];408.2197:[C]([C][C](c([c][C][C][O])oc1[c]c2c([C][C](C([C])([C])[O])O2)c([c]1)O[C])[O])[N]C(=[N])[N];437.2523:[C]1[C][C][C]([C]1)Oc([c][C][C](C([C])([C])[O])[O])[c]c(c([C][C][O])[c][C]([C][C][N]C(=[N])[N])[O])=O;438.2526:[C]1[C][C][C]([C]1)Oc([c][C][C](C([C])([C])[O])[O])[c]c(c([C][C][O])[c][C]([C][C][N]C(=[N])[N])[O])=O;442.2257:[C]1[C][C][C]([C]1)Oc2c3[C][C](C([C])([C])[O])Oc3[c]c4c2c(c([C])c([C]([C][C][N][C]=[N])[O])o4)=O;443.2314:[C]1[C][C][C]([C]1)Oc2c3[C][C](C([C])([C])[O])Oc3[c]c4c2c(c([C])c([C]([C][C][N][C]=[N])[O])o4)=O;444.2425:[C]1[C][C][C]([C]1)Oc2c3[C][C](C([C])([C])[O])Oc3[c]c([c]2)oc([c][C][C])[C]([C][C][N]C(=[N])[N])[O];445.2457:[C]1[C][C][C]([C]1)Oc2c3[C][C](C([C])([C])[O])Oc3[c]c([c]2)oc([c][C][C][O])[C]([C][C][N][C]=[N])[O];460.2364:[C]1[C][C][C]([C]1)Oc2c3[C][C](C([C])([C])[O])Oc3[c]c([c]2)oc([c][C][C][O])[C]([C][C][N]C(=[N])[N])[O];461.24:[C]1[C][C][C]([C]1)Oc2c3[C][C](C([C])([C])[O])Oc3[c]c([c]2)oc([c][C][C][O])[C]([C][C][N]C(=[N])[N])[O];462.2525:[C]1[C][C][C]([C]1)Oc2c3[C][C](C([C])([C])[O])Oc3[c]c([c]2)oc([c][C][C][O])[C]([C][C][N]C(=[N])[N])[O];463.2552:[C]1[C][C][C]([C]1)Oc2c3[C][C](C([C])([C])[O])Oc3[c]c([c]2)oc([c][C][C][O])[C]([C][C][N]C(=[N])[N])[O];464.2569:[C]1[C][C][C]([C]1)Oc(c2[C][C](C([C])([C])[O])O[c]2)c3[c]oc(c([C][C][O])c3=O)[C]([C][C][N][C][N])[O];478.2497:[C]1[C][C][C]([C]1)Oc(c2[C][C](C([C])([C])[O])O[c]2)c3[c]oc(c([C][C][O])c3=O)[C]([C][C][N]C(=[N])[N])[O] 489.24750046 CNP0008470 C25H35N3O7 169.1016:[C8H12N2O2]+H+;212.153:[C12H19O3]+H+;248.0954:[C14H13O4+2H]+H+;262.1086:[C15H17O4]+H+;266.106:[C12H16N3O4]+;280.1219:[C15H18O5+H]+H+;389.1993:[C20H25N3O5+H]+H+;389.2448:[C21H28N3O4+2H]+H+;406.2058:[C20H26N3O6+H]+H+;408.2197:[C20H27N3O6+2H]+H+;437.2523:[C22H34N3O6]+H+;438.2526:[C22H34N3O6+H]+H+;442.2257:[C24H28N2O6+H]+H+;443.2314:[C24H28N2O6+2H]+H+;444.2425:[C24H33N3O5]+H+;445.2457:[C24H32N2O6]+H+;460.2364:[C24H35N3O6-H]+;461.24:[C24H35N3O6]+;462.2525:[C24H35N3O6]+H+;463.2552:[C24H35N3O6+H]+H+;464.2569:[C24H33N2O7+2H]+H+;478.2497:[C24H34N3O7+H]+H+ UHFFFAOYSA GNSXTTGSZRYXGL 1016.5917157932392 169.1016_44.3;212.153_46.3;248.0954_56.6;262.1086_44.3;266.106_133.9;280.1219_78.3;389.1993_43.3;389.2448_45.3;406.2058_123.6;408.2197_164.8;437.2523_55.6;438.2526_56.6;442.2257_370.8;443.2314_123.6;444.2425_700.3;445.2457_247.2;460.2364_999.0;461.24_339.9;462.2525_968.1;463.2552_236.9;464.2569_44.3;478.2497_123.6 22 42 755 755_CNP0008470 0.014040993656469325 0.7067333316993263 InChI=1S/C25H28N8O3/c1-31(2)18-5-3-17(4-6-18)13-27-21-14-34-24-22(15-35-23(21)24)33-25(28-29-30-33)36-20-9-7-19(8-10-20)32-12-11-26-16-32/h3-12,16,21-24,27H,13-15H2,1-2H3/p+1 1528.0;708.0;808.0;1729.0;808.0;818.0;918.0;2142.0;1932.0;1324.0;1213.0;1201.0;1025.0;1225.0;2244.0;2650.0;2446.0;2242.0;1528.0;1428.0;1428.0 2 169.1016:[c]([c])[C][N][C]1[C]O[C]2[C][C]O[C]12;175.1125:[c]1[c]c([c][c]c1N([C])[C])[C][N][C][C];209.133:[c]([c][c][C][N][C]1[C]O[C][C]1[O])[c]N([C])[C];248.0954:[c]1[c][c][c][c]c1Oc2nnnn2[C]3[C]O[C][C]3[O];262.1086:[c]1[c][c][c][c]c1Oc2nnnn2[C]3[C]O[C][C]3O[C];406.2058:[c]1[c]c([c][c]c1N([C])[C])[C][N][C]([C])[C]2[C][C]([C]O2)n3c(nnn3)Oc4[c][c][c][c][c]4;408.2197:[c]1[c]c([c][c]c1N([C])[C])[C][N][C]([C])[C]2[C][C]([C]O2)n3c(nnn3)Oc4[c][c][c][c][c]4;424.2162:[c]1[c]c([c][c]c1N([C])[C])[C][N][C]2[C]O[C]3[C]([C]O[C]23)n(c([n])Oc4[c][c]c([c][c]4)-[n])[n];425.2159:[c]([c][c][C][N][C]1[C]O[C]2[C]([C]O[C]12)n3c(nnn3)Oc4[c][c]c([c][c]4)-[n])c([c])N([C])[C];437.2523:[c]([c][c][C][N][C]1[C]O[C]2[C]([C]O[C]12)n[c]Oc3[c][c]c([c][c]3)-n4[c][c][n+][c]4)c([c])N([C])[C];438.2526:[c]([c][c][C][N][C]1[C]O[C]2[C]([C]O[C]12)nc([n])Oc3[c][c]c([c][c]3)-n4[c][c][n+][c]4)[c]N([C])[C];442.2257:[c]1[c]c([c][c]c1N([C])[C])[C][N][C][C][C][C]([C])n2c(nnn2)Oc3[c][c]c([c][c]3)-n4[c][c][n+][c]4;443.2314:[c]1[c]c([c][c]c1N([C])[C])[C][N][C][C][C][C]([C])n2c(nnn2)Oc3[c][c]c([c][c]3)-n4[c][c][n+][c]4;444.2425:[c]1[c]c([c][c]c1N([C])[C])[C][N][C][C][C][C]([C])n2c(nnn2)Oc3[c][c]c([c][c]3)-n4[c][c][n+][c]4;445.2457:[c]1[c]c([c][c]c1N([C])[C])[C][N][C][C][C][C]([C])n2c(nnn2)Oc3[c][c]c([c][c]3)-n4[c][c][n+][c]4;460.2364:[c]1[c]c([c][c]c1N([C])[C])[C][N][C][C]2[C][C]([C]O2)n3c(nnn3)Oc4[c][c]c([c][c]4)-n5[c][c][n+][c]5;461.24:[c]1[c]c([c][c]c1N([C])[C])[C][N][C][C]2[C][C]([C]O2)n3c(nnn3)Oc4[c][c]c([c][c]4)-n5[c][c][n+][c]5;462.2525:[c]1[c]c([c][c]c1N([C])[C])[C][N][C]2[C]O[C]3[C]([C]O[C]23)nc([n])Oc4[c][c]c([c][c]4)-n5[c][c][n+][c]5;463.2552:[c]1[c]c([c][c]c1N([C])[C])[C][N][C]2[C]O[C]3[C]([C]O[C]23)nc([n])Oc4[c][c]c([c][c]4)-n5[c][c][n+][c]5;464.2569:[c]([c][c][C][N][C]1[C]O[C]2[C]([C]O[C]12)n(c([n])Oc3[c][c]c([c][c]3)-n4[c][c][n+][c]4)[n])c([c])N([C])[C];478.2497:[c]([c][c][C][N][C]1[C]O[C]2[C]([C]O[C]12)n3c(nnn3)Oc4[c][c]c([c][c]4)-n5[c][c][n+][c]5)c([c])N([C])[C] 489.23571320809 CNP0364788 C25H29N8O3+ 169.1016:[C9H12NO2+2H]+H+;175.1125:[C11H16N2-H]+;209.133:[C11H16N2O2]+H+;248.0954:[C11H9N4O3+2H]+H+;262.1086:[C12H11N4O3+2H]+H+;406.2058:[C22H25N6O2]+H+;408.2197:[C22H25N6O2+2H]+H+;424.2162:[C22H25N6O3+2H]+H+;425.2159:[C21H24N7O3+2H]+H+;437.2523:[C24H28N5O3+2H]+H+;438.2526:[C23H27N6O3+2H]+H+;442.2257:[C24H27N8O-H]+;443.2314:[C24H27N8O]+;444.2425:[C24H27N8O]+H+;445.2457:[C24H27N8O+H]+H+;460.2364:[C24H27N8O2]+H+;461.24:[C24H27N8O2+H]+H+;462.2525:[C25H29N6O3]+H+;463.2552:[C25H29N6O3+H]+H+;464.2569:[C24H28N7O3+H]+H+;478.2497:[C24H28N8O3+H]+H+ UHFFFAOYSA UTRAJJVDQRIXBN 936.001907844248 169.1016_44.3;175.1125_63.9;209.133_49.4;248.0954_56.6;262.1086_44.3;406.2058_123.6;408.2197_164.8;424.2162_247.2;425.2159_92.7;437.2523_55.6;438.2526_56.6;442.2257_370.8;443.2314_123.6;444.2425_700.3;445.2457_247.2;460.2364_999.0;461.24_339.9;462.2525_968.1;463.2552_236.9;464.2569_44.3;478.2497_123.6 21 42 755 755_CNP0364788 0.01361733216218878 0.6753795534586453 InChI=1S/C24H35N5O4S/c1-14(2)9-19(22(25)31)28-23(32)20-12-17(13-29(20)21(30)10-15(3)4)27-24(33)26-16-7-6-8-18(11-16)34-5/h6-8,10-11,14,17,19-20H,9,12-13H2,1-5H3,(H2,25,31)(H,28,32)(H2,26,27,33) 405.0;753.0;1058.0;1115.0;915.0;753.0;1729.0;1058.0;896.0;665.0;1772.0;305.0;405.0;1772.0;820.0;985.0;620.0;832.0;2167.0;832.0;1215.0;1596.0;2167.0;2037.0;1324.0 2 116.1062:[C]([C])([C])[C][C]C(=[N])[O];169.1016:[C]([C])([C])[C][C](C(=[N])[O])N=C([C])[O];199.147:[C]([C])([C])[C][C](C(=[N])[O])N=C([C][C][C])[O];209.133:[C]([C])([C])[C][C](C(=[N])[O])N=C([C][C][C][C])[O];212.153:[C]([C])([C])[C][C](C(=[N])[O])N=C([C][C][C][C])[O];248.0954:[c]1[c][c]c([c]c1N=C([N][C]2[C][C][N][C]2)[O])S[C];262.1086:C([C])([C])=[C]C(N1[C][C]([C][C]1C(=[N])[O])[N]C(=N[c])[O])=O;266.106:[c]1[c][c]c([c]c1N=C([N][C][C][C]C(=[N])[O])[O])S[C];280.1219:[c]1[c][c]c([c]c1N=C([N][C]2[C][C]N([C]2)[C]=O)[O])S[C];389.1993:[c]1[c][c]c([c]c1N=C([N][C]2[C][C](C(=N[C]([C][C]([C])[C])[C]=[N])[O])[N][C]2)[O])S[C];389.2448:[c]([c][c])c([c])N=C([N][C]1[C][C](C(=N[C][C][C]([C])[C])[O])N([C]1)C([C]=C([C])[C])=O)[O];406.2058:[c]1[c][c]c([c]c1N=C([N][C]2[C][C](C(=N[C]([C][C]([C])[C])C(=[N])[O])[O])[N][C]2)[O])S[C];408.2197:[c]1[c][c]c([c]c1N=C([N][C]2[C][C](C(=N[C]([C][C]([C])[C])C(=[N])[O])[O])[N][C]2)[O])S[C];424.2162:[C]([C])([C])[C][C](C(=[N])[O])N=C([C]1[C][C]([C]N1[C]=O)[N]C(=Nc([c])[c]c([c])S[C])[O])[O];425.2159:[c]1[c][c][c][c]c1N=C([N][C]2[C][C](C(=N[C]([C][C][C])C(=[N])[O])[O])N([C]2)C([C]=C([C])[C])=O)[O];426.2308:[c]1[c][c][c][c]c1N=C([N][C]2[C][C](C(=N[C]([C][C]([C])[C])[C][O])[O])N([C]2)C([C]=C([C])[C])=O)[O];427.2334:[c]1[c][c][c][c]c1N=C([N][C]2[C][C](C(=N[C]([C][C][C])C(=[N])[O])[O])N([C]2)C([C]=C([C])[C])=O)[O];428.2715:[c]1[c][c][c][c]c1N=C([N][C]2[C][C](C(=N[C]([C][C]([C])[C])[C]=[N])[O])N([C]2)C([C]=C([C])[C])=O)[O];437.2523:[C]([C])([C])[C][C](C(=[N])[O])N=C([C]1[C][C]([C]N1[C][C]=C([C])[C])[N]C(=N[c][c][c]S[C])[O])[O];460.2364:[c]1[c][c]c([c]c1N=C([N][C]2[C][C](C(=N[C]([C][C]([C])[C])[C]=[N])[O])N([C]2)C([C]=C([C])[C])=O)[O])[S];461.24:[c]1[c][c]c([c]c1N=C([N][C]2[C][C](C(=N[C]([C][C]([C])[C])C(=[N])[O])[O])N([C]2)[C][C]=C([C])[C])[O])[S];462.2525:[c]1[c][c]c([c]c1N=C([N][C][C][C](C(=N[C]([C][C]([C])[C])C(=[N])[O])[O])[N][C][C]=C([C])[C])[O])S[C];463.2552:[C]([C])([C])[C][C](C(=[N])[O])N=C([C]1[C][C]([C]N1[C][C]=C([C])[C])[N]C(=Nc([c])[c]c([c])S[C])[O])[O];464.2569:[C]([C])([C])[C][C]([C][O])N=C([C]1[C][C]([C]N1C([C]=C([C])[C])=O)[N]C(=Nc([c])[c]c([c])S[C])[O])[O];478.2497:[C]([C])([C])[C][C](C(=[N])[O])N=C([C]1[C][C]([C]N1C([C]=C([C])[C])=O)[N]C(=Nc([c])[c]c([c])S[C])[O])[O] 489.2409756 CNP0411487 C24H35N5O4S 116.1062:[C6H12NO+H]+H+;169.1016:[C8H14N2O2-H]+;199.147:[C10H17N2O2+H]+H+;209.133:[C11H19N2O2-2H]+;212.153:[C11H19N2O2]+H+;248.0954:[C12H15N3OS-H]+;262.1086:[C12H16N4O3-2H]+;266.106:[C12H14N3O2S+H]+H+;280.1219:[C13H15N3O2S+2H]+H+;389.1993:[C19H26N5O2S]+H+;389.2448:[C21H30N4O3+2H]+H+;406.2058:[C19H28N5O3S]+;408.2197:[C19H28N5O3S+H]+H+;424.2162:[C19H27N5O4S+2H]+H+;425.2159:[C22H29N5O4-2H]+;426.2308:[C23H31N4O4-H]+;427.2334:[C22H29N5O4]+;428.2715:[C23H31N5O3+2H]+H+;437.2523:[C21H32N5O3S+2H]+H+;460.2364:[C23H31N5O3S+2H]+H+;461.24:[C23H32N5O3S+2H]+H+;462.2525:[C23H33N5O3S+2H]+H+;463.2552:[C23H34N5O3S+2H]+H+;464.2569:[C23H33N4O4S+2H]+H+;478.2497:[C23H34N5O4S+H]+H+ UHFFFAOYSA QUSFEYRNJYHWFB 894.4767739145406 116.1062_41.2;169.1016_44.3;199.147_47.4;209.133_49.4;212.153_46.3;248.0954_56.6;262.1086_44.3;266.106_133.9;280.1219_78.3;389.1993_43.3;389.2448_45.3;406.2058_123.6;408.2197_164.8;424.2162_247.2;425.2159_92.7;426.2308_442.9;427.2334_154.5;428.2715_61.8;437.2523_55.6;460.2364_999.0;461.24_339.9;462.2525_968.1;463.2552_236.9;464.2569_44.3;478.2497_123.6 25 42 755 755_CNP0411487 0.013614900166453687 0.6335213172748017 InChI=1S/C24H35N5O4S/c1-34-15-20(30)29-13-12-18(28-24(33)26-17-10-6-3-7-11-17)21(29)23(32)27-19(22(25)31)14-16-8-4-2-5-9-16/h2,4-5,8-9,17-19,21H,3,6-7,10-15H2,1H3,(H2,25,31)(H,27,32)(H2,26,28,33) 832.0;1215.0;1596.0;2167.0;1466.0;2037.0;1366.0;1324.0;1366.0;1101.0;1025.0;1201.0;1244.0;1168.0;1158.0;1244.0;1672.0;1224.0;908.0;985.0;448.0;832.0;2167.0 2 199.147:[C]1[C][C][C][C]([C]1)N=C([N][C][C][C][O])[O];209.133:[C]1[C][C][C][C]([C]1)N=C([N][C]([C])[C][C][O])[O];212.153:[C]1[C][C][C][C]([C]1)N=C([N][C]([C])[C][C][O])[O];248.0954:[c]1[c][c][c]c([c]1)[C][C](C(=[N])[O])N=C([C][N][C]=O)[O];262.1086:[c]1[c][c][c]c([c]1)[C][C](C(=[N])[O])N=C([C][N]C([C])=O)[O];266.106:[c]1[c][c][c]c([c]1)[C][C]N=C([C][N]C([C]S[C])=O)[O];280.1219:[c]1[c][c][c]c([c]1)[C][C]N=C([C]N([C])C([C]S[C])=O)[O];389.1993:[c]1[c][c][c]c([c]1)[C][C](C(=[N])[O])N=C([C]2[C]([C][C]N2C([C])=O)[N]C(=N[C][C])[O])[O];389.2448:[c]1[c][c][c]c([c]1)[C][C](C(=[N])[O])N=C([C]([C]([C])[N]C(=N[C]2[C][C][C][C][C]2)[O])[N])[O];406.2058:[c]1[c][c][c]c([c]1)[C][C]N=C([C]2[C]([C][C]N2C([C]S[C])=O)[N]C(=N[C][C][C])[O])[O];408.2197:[C]1[C][C][C][C]([C]1)N=C([N][C]2[C][C]N(C([C]S[C])=O)[C]2C(=N[C][C][c][c][c])[O])[O];424.2162:[C]1[C][C][C][C]([C]1)N=C([N][C]2[C][C]N(C([C]S[C])=O)[C]2C(=N[C]([C][c])C(=[N])[O])[O])[O];425.2159:[c]1[c][c][c]c([c]1)[C][C]N=[C][C]2[C]([C][C]N2C([C]S[C])=O)[N]C(=N[C]3[C][C][C][C][C]3)[O];426.2308:[c]1[c][c][c]c([c]1)[C][C]([C][O])N=C([C]2[C]([C][C]N2C([C])=O)[N]C(=N[C]3[C][C][C][C][C]3)[O])[O];427.2334:[c]1[c][c][c]c([c]1)[C][C](C(=[N])[O])N=C([C]2[C]([C][C]N2[C]=O)[N]C(=N[C]3[C][C][C][C][C]3)[O])[O];428.2715:[c]1[c][c][c]c([c]1)[C][C]([C]=[N])N=C([C]2[C]([C][C]N2C([C])=O)[N]C(=N[C]3[C][C][C][C][C]3)[O])[O];437.2523:[C]1[C][C][C][C]([C]1)N=C([N][C]2[C][C]N([C][C]S[C])[C]2C(=N[C]([C][c][c][c])C(=[N])[O])[O])[O];460.2364:[c]1[c][c][c]c([c]1)[C][C]([C]=[N])N=C([C]2[C]([C][C]N2C([C][S])=O)[N]C(=N[C]3[C][C][C][C][C]3)[O])[O];461.24:[c]1[c][c][c]c([c]1)[C][C](C(=[N])[O])N=C([C]2[C]([C][C]N2[C][C][S])[N]C(=N[C]3[C][C][C][C][C]3)[O])[O];462.2525:[c]1[c][c][c]c([c]1)[C][C](C(=[N])[O])N=C([C]([C]([C])[N]C(=N[C]2[C][C][C][C][C]2)[O])[N][C][C]S[C])[O];463.2552:[C]1[C][C][C][C]([C]1)N=C([N][C]2[C][C]N([C][C]S[C])[C]2C(=N[C]([C]c([c][c])[c][c])C(=[N])[O])[O])[O];464.2569:[C]1[C][C][C][C]([C]1)N=C([N][C]2[C][C]N(C([C]S[C])=O)[C]2C(=N[C]([C]c([c][c])[c][c])[C][O])[O])[O];478.2497:[C]1[C][C][C][C]([C]1)N=C([N][C]2[C][C]N(C([C]S[C])=O)[C]2C(=N[C]([C]c([c][c])[c][c])C(=[N])[O])[O])[O] 489.2409756 CNP0049431 C24H35N5O4S 199.147:[C10H16N2O2+2H]+H+;209.133:[C11H18N2O2-H]+;212.153:[C11H18N2O2+H]+H+;248.0954:[C12H12N3O3+H]+H+;262.1086:[C13H14N3O3+H]+H+;266.106:[C13H15N2O2S+2H]+H+;280.1219:[C14H17N2O2S+2H]+H+;389.1993:[C19H24N5O4+2H]+H+;389.2448:[C20H28N5O3+2H]+H+;406.2058:[C20H27N4O3S+2H]+H+;408.2197:[C20H30N4O3S+H]+H+;424.2162:[C19H30N5O4S]+;425.2159:[C23H31N4O2S-2H]+;426.2308:[C23H31N4O4-H]+;427.2334:[C22H30N5O4-H]+;428.2715:[C23H31N5O3+2H]+H+;437.2523:[C21H32N5O3S+2H]+H+;460.2364:[C23H31N5O3S+2H]+H+;461.24:[C23H32N5O3S+2H]+H+;462.2525:[C23H33N5O3S+2H]+H+;463.2552:[C23H34N5O3S+2H]+H+;464.2569:[C23H33N4O4S+2H]+H+;478.2497:[C23H34N5O4S+H]+H+ UHFFFAOYSA CFICXHCMYQFXRO 839.0394722199017 199.147_47.4;209.133_49.4;212.153_46.3;248.0954_56.6;262.1086_44.3;266.106_133.9;280.1219_78.3;389.1993_43.3;389.2448_45.3;406.2058_123.6;408.2197_164.8;424.2162_247.2;425.2159_92.7;426.2308_442.9;427.2334_154.5;428.2715_61.8;437.2523_55.6;460.2364_999.0;461.24_339.9;462.2525_968.1;463.2552_236.9;464.2569_44.3;478.2497_123.6 23 42 755 755_CNP0049431 0.013223436793263113 0.6324108434188761 InChI=1S/C24H35N5O4S/c1-34-15-21(30)29-14-18(27-24(33)26-17-10-6-3-7-11-17)13-20(29)23(32)28-19(22(25)31)12-16-8-4-2-5-9-16/h2,4-5,8-9,17-20H,3,6-7,10-15H2,1H3,(H2,25,31)(H,28,32)(H2,26,27,33) 832.0;1215.0;2077.0;1596.0;2167.0;2037.0;1366.0;1324.0;1366.0;1101.0;1025.0;1201.0;1201.0;1168.0;1158.0;1244.0;1672.0;1224.0;908.0;985.0;448.0;832.0;2167.0 2 169.1016:[c]([c])[C][C](C(=[N])[O])N=C([C][C])[O];209.133:[C]1[C][C][C][C]([C]1)N=C([N][C][C][C][C][O])[O];212.153:[C]1[C][C][C][C]([C]1)N=C([N][C][C][C][C][O])[O];248.0954:[c]1[c][c][c]c([c]1)[C][C](C(=[N])[O])N=C([C][N][C]=O)[O];262.1086:[c]1[c][c][c]c([c]1)[C][C](C(=[N])[O])N=C([C][N]C([C])=O)[O];266.106:[c]1[c][c][c]c([c]1)[C][C]N=C([C][N]C([C]S[C])=O)[O];280.1219:[c]1[c][c][c]c([c]1)[C][C]N=C([C]([C])[N]C([C]S[C])=O)[O];389.1993:[c]1[c][c][c]c([c]1)[C][C](C(=[N])[O])N=C([C]2[C][C]([C]N2C([C])=O)[N]C(=N[C][C])[O])[O];389.2448:[c]1[c][c][c]c([c]1)[C][C](C(=[N])[O])N=C([C]([C][C][N]C(=N[C]2[C][C][C][C][C]2)[O])[N])[O];406.2058:[c]1[c][c][c]c([c]1)[C][C]N=C([C]2[C][C]([C]N2C([C]S[C])=O)[N]C(=N[C][C][C])[O])[O];408.2197:[C]1[C][C][C][C]([C]1)N=C([N][C]2[C][C](C(=N[C][C][c][c][c])[O])N([C]2)C([C]S[C])=O)[O];424.2162:[C]1[C][C][C][C]([C]1)N=C([N][C]2[C][C](C(=N[C]([C][c])C(=[N])[O])[O])N([C]2)C([C]S[C])=O)[O];425.2159:[c]1[c][c][c]c([c]1)[C][C]N=[C][C]2[C][C]([C]N2C([C]S[C])=O)[N]C(=N[C]3[C][C][C][C][C]3)[O];426.2308:[c]1[c][c][c]c([c]1)[C][C]([C][O])N=C([C]2[C][C]([C]N2C([C])=O)[N]C(=N[C]3[C][C][C][C][C]3)[O])[O];427.2334:[c]1[c][c][c]c([c]1)[C][C](C(=[N])[O])N=C([C]2[C][C]([C]N2[C]=O)[N]C(=N[C]3[C][C][C][C][C]3)[O])[O];428.2715:[c]1[c][c][c]c([c]1)[C][C]([C]=[N])N=C([C]2[C][C]([C]N2C([C])=O)[N]C(=N[C]3[C][C][C][C][C]3)[O])[O];437.2523:[C]1[C][C][C][C]([C]1)N=C([N][C]2[C][C](C(=N[C]([C][c][c][c])C(=[N])[O])[O])N([C]2)[C][C]S[C])[O];460.2364:[c]1[c][c][c]c([c]1)[C][C]([C]=[N])N=C([C]2[C][C]([C]N2C([C][S])=O)[N]C(=N[C]3[C][C][C][C][C]3)[O])[O];461.24:[c]1[c][c][c]c([c]1)[C][C](C(=[N])[O])N=C([C]2[C][C]([C]N2[C][C][S])[N]C(=N[C]3[C][C][C][C][C]3)[O])[O];462.2525:[c]1[c][c][c]c([c]1)[C][C](C(=[N])[O])N=C([C]([C][C][N]C(=N[C]2[C][C][C][C][C]2)[O])[N][C][C]S[C])[O];463.2552:[C]1[C][C][C][C]([C]1)N=C([N][C]2[C][C](C(=N[C]([C]c([c][c])[c][c])C(=[N])[O])[O])N([C]2)[C][C]S[C])[O];464.2569:[C]1[C][C][C][C]([C]1)N=C([N][C]2[C][C](C(=N[C]([C]c([c][c])[c][c])[C][O])[O])N([C]2)C([C]S[C])=O)[O];478.2497:[C]1[C][C][C][C]([C]1)N=C([N][C]2[C][C](C(=N[C]([C]c([c][c])[c][c])C(=[N])[O])[O])N([C]2)C([C]S[C])=O)[O] 489.2409756 CNP0172532 C24H35N5O4S 169.1016:[C8H10N2O2+2H]+H+;209.133:[C11H18N2O2-H]+;212.153:[C11H18N2O2+H]+H+;248.0954:[C12H12N3O3+H]+H+;262.1086:[C13H14N3O3+H]+H+;266.106:[C13H15N2O2S+2H]+H+;280.1219:[C14H17N2O2S+2H]+H+;389.1993:[C19H24N5O4+2H]+H+;389.2448:[C20H28N5O3+2H]+H+;406.2058:[C20H27N4O3S+2H]+H+;408.2197:[C20H30N4O3S+H]+H+;424.2162:[C19H30N5O4S]+;425.2159:[C23H31N4O2S-2H]+;426.2308:[C23H31N4O4-H]+;427.2334:[C22H30N5O4-H]+;428.2715:[C23H31N5O3+2H]+H+;437.2523:[C21H32N5O3S+2H]+H+;460.2364:[C23H31N5O3S+2H]+H+;461.24:[C23H32N5O3S+2H]+H+;462.2525:[C23H33N5O3S+2H]+H+;463.2552:[C23H34N5O3S+2H]+H+;464.2569:[C23H33N4O4S+2H]+H+;478.2497:[C23H34N5O4S+H]+H+ UHFFFAOYSA NEUJQTPQIDKMMD 837.5687539147975 169.1016_44.3;209.133_49.4;212.153_46.3;248.0954_56.6;262.1086_44.3;266.106_133.9;280.1219_78.3;389.1993_43.3;389.2448_45.3;406.2058_123.6;408.2197_164.8;424.2162_247.2;425.2159_92.7;426.2308_442.9;427.2334_154.5;428.2715_61.8;437.2523_55.6;460.2364_999.0;461.24_339.9;462.2525_968.1;463.2552_236.9;464.2569_44.3;478.2497_123.6 23 42 755 755_CNP0172532 0.013227379143342273 0.5920844159783248 InChI=1S/C26H35NO8/c1-14-21(28)22(29)23(30)26(34-14)35-16-8-6-15(7-9-16)12-19-18-13-20(31-3)25(33-5)24(32-4)17(18)10-11-27(19)2/h6-9,13-14,19,21-23,26,28-30H,10-12H2,1-5H3 1280.0;696.0;796.0;1573.0;2144.0;1684.0;1672.0;1324.0;1013.0;653.0;958.0;1934.0;920.0;1080.0;1180.0 2 199.147:[c]1[c]c([c][c][c]1)[C][C]2c([c])[c][C][C]N2[C];209.133:[C]1[C]c(c([c])[C]([C])N1[C])c([c]O[C])O[C];248.0954:[c]1[c]c([c][c]c1O[C]2[C]([C]([C][C]([C])O2)[O])[O])[C][C];266.106:[c]1[c]c([c][c]c1O[C]2[C]([C]([C]([C]([C])O2)[O])[O])[O])[C][C];280.1219:[c]1[c]c([c][c]c1O[C]2[C]([C]([C]([C]([C])O2)[O])[O])[O])[C][C][N];406.2058:[c]1[c]c([c][c]c1O[C]2[C]([C]([C]([C]([C])O2)[O])[O])[O])[C][C][c]c([C][C])c([c]O[C])O[C];442.2257:[c]1[c]c([c][c]c1O[C]2[C]([C]([C][C]([C])O2)[O])[O])[C][C]3c4[c][c]c(c(c4[C][C]N3[C])O[C])O[C];443.2314:[c]1[c]c([c][c]c1O[C][C]([C]([C]([C][C])[O])[O])[O])[C][C]2c3[c][c]c(c(c3[C][C]N2[C])O[C])O[C];444.2425:[c]1[c]c([c][c]c1O[C][C]([C]([C]([C][C])[O])[O])[O])[C][C]2c3[c][c]c(c(c3[C][C]N2[C])O[C])O[C];445.2457:[c]1[c]c([c][c]c1O[C][C]([C]([C]([C][C])[O])[O])[O])[C][C]2c3[c][c]c(c(c3[C][C]N2[C])O[C])O[C];460.2364:[c]1[c]c([c][c]c1O[C]([C]([C][O])[O])O[C][C])[C][C]2c3[c]c(c(c(c3[C][C]N2[C])O[C])O[C])O[C];461.24:[c]1[c]c([c][c]c1O[C]([C]([C][O])[O])O[C][C])[C][C]2c3[c]c(c(c(c3[C][C]N2[C])O[C])O[C])O[C];462.2525:[c]1[c]c([c][c]c1O[C][C]([C]([C]([C][C])[O])[O])[O])[C][C](c2[c]c(c(c(c2[C])O[C])O[C])O[C])[N][C];463.2552:[c]([c][c][C][C]1c2[c]c(c(c(c2[C][C]N1[C])O[C])O[C])O[C])c([c])O[C][C]([C]([C]([C][C])[O])[O])[O];478.2497:[c]([c][c][C][C]1c2[c]c(c(c(c2[C][C]N1[C])O[C])O[C])O[C])c([c])O[C]3[C]([C]([C]([C]([C])O3)[O])[O])[O] 489.23626708 CNP0161846 C26H35NO8 199.147:[C14H15N+H]+H+;209.133:[C12H17NO2+H]+H+;248.0954:[C14H15O4]+H+;266.106:[C14H18O5]+;280.1219:[C14H18NO5]+;406.2058:[C22H28O7+H]+H+;442.2257:[C25H29NO6+2H]+H+;443.2314:[C25H32NO6]+H+;444.2425:[C25H32NO6+H]+H+;445.2457:[C25H32NO6+2H]+H+;460.2364:[C25H33NO7]+H+;461.24:[C25H33NO7+H]+H+;462.2525:[C25H33NO7+2H]+H+;463.2552:[C25H34NO7+2H]+H+;478.2497:[C25H34NO8+H]+H+ UHFFFAOYSA YELKLSIRFNKMFQ 784.1601890037015 199.147_47.4;209.133_49.4;248.0954_56.6;266.106_133.9;280.1219_78.3;406.2058_123.6;442.2257_370.8;443.2314_123.6;444.2425_700.3;445.2457_247.2;460.2364_999.0;461.24_339.9;462.2525_968.1;463.2552_236.9;478.2497_123.6 15 42 755 755_CNP0161846 0.012824195720485687 0.5450997895967321 InChI=1S/C25H30F3N5O2/c1-16-30-22(17-2-4-19(5-3-17)25(26,27)28)13-23(31-16)21-15-33-7-6-18(21)12-20(33)14-29-24(34)32-8-10-35-11-9-32/h2-5,13,18,20-21H,6-12,14-15H2,1H3,(H,29,34) 708.0;808.0;753.0;1001.0;1573.0;1713.0;2144.0;2035.0;1324.0;1570.0;753.0;2648.0;1991.0;2550.0;1249.0;1149.0;1168.0;1268.0 2 169.1016:[C]1[C]N([C][C]O1)C(=N[C][C][C])[O];175.1125:[C]1[C][C][C]([C][N]1)c2[c][c]nc([C])n2;199.147:[C]1[C]N([C][C]O1)C(=N[C][C][C][C][C])[O];209.133:[C]1[C][C]2[C][C]([C]N=C([N])[O])N1[C][C]2[c][n];212.153:[C][C][C][C][C][C]N=C(N1[C][C]O[C][C]1)[O];266.106:[c]1[c]c([c][c]c1C(F)(F)F)-c2[c]c([C][C])nc([C])n2;398.2571:[c][c]c([c][c])-[c]nc([C])n[c][C]1[C]N2[C][C][C]1[C][C]2[C]N=C(N3[C][C]O[C][C]3)[O];406.2058:[c]1[c]c([c][c]c1C(F)(F)F)-c([c][c][C]2[C]N3[C][C][C]2[C][C]3[C]N=C([N][C][C])[O])[n];424.2162:[c]([c][c]-c([c][c][C]1[C]N2[C][C][C]1[C][C]2[C]N=C(N3[C][C]O[C][C]3)[O])[n])[c]C(F)(F)F;425.2159:[c]1[c]c([c][c]c1[C](F)F)-c2[c]c([C]3[C]N4[C][C][C]3[C][C]4[C]N=C([N][C][C])[O])nc([C])n2;427.2334:[c]1[c]c([c][c]c1[C](F)F)-c2[c]c([C]3[C]N4[C][C][C]3[C][C]4[C]N=C([N][C][C])[O])nc([C])n2;442.2257:[c]1[c]c([c][c]c1C(F)(F)F)-c2[c]c([C]3[C]N4[C][C][C]3[C][C]4[C]N=[C]N([C])[C][C])nc([C])n2;443.2314:[c]1[c]c([c][c]c1C(F)(F)F)-c2[c]c([C]3[C]N4[C][C][C]3[C][C]4[C]N=[C]N([C])[C][C])nc([C])n2;460.2364:[c]1[c]c([c][c]c1C(F)(F)F)-c2[c]c([C]3[C]N4[C][C][C]3[C][C]4[C]N=C(N([C])[C][C])[O])nc([C])n2;461.24:[c]1[c]c([c][c]c1C(F)(F)F)-c2[c]c([C]3[C]N4[C][C][C]3[C][C]4[C]N=C(N([C])[C][C])[O])nc([C])n2;462.2525:[c]1[c]c([c][c]c1C(F)(F)F)-c2[c]c([C]3[C][N][C]([C][C]3[C])[C]N=C(N([C][C])[C][C])[O])nc([C])n2;463.2552:[c]([c][c]-c1[c]c([C]2[C]N3[C][C][C]2[C][C]3[C]N=C(N([C][C])[C][C])[O])nc([C])n1)c([c])C(F)(F)F;478.2497:[c]([c][c]-c1[c]c([C]2[C]N3[C][C][C]2[C][C]3[C]N=C(N4[C][C]O[C][C]4)[O])nc([C])n1)c([c])C(F)(F)F 489.23515986 CNP0030927 C25H30F3N5O2 169.1016:[C8H14N2O2-H]+;175.1125:[C10H12N3]+H+;199.147:[C10H17N2O2+H]+H+;209.133:[C10H14N4O+2H]+H+;212.153:[C11H19N2O2]+H+;266.106:[C14H11F3N2+H]+H+;398.2571:[C22H29N5O2+2H]+H+;406.2058:[C21H23F3N4O+H]+H+;424.2162:[C21H25F3N4O2+H]+H+;425.2159:[C23H26F2N5O-H]+;427.2334:[C23H26F2N5O]+H+;442.2257:[C24H25F3N5+H]+H+;443.2314:[C24H25F3N5+2H]+H+;460.2364:[C24H28F3N5O]+H+;461.24:[C24H28F3N5O+H]+H+;462.2525:[C24H28F3N5O+2H]+H+;463.2552:[C24H29F3N5O+2H]+H+;478.2497:[C24H29F3N5O2+H]+H+ UHFFFAOYSA SHRCMYUPEPRMFZ 721.9334650613391 169.1016_44.3;175.1125_63.9;199.147_47.4;209.133_49.4;212.153_46.3;266.106_133.9;398.2571_51.5;406.2058_123.6;424.2162_247.2;425.2159_92.7;427.2334_154.5;442.2257_370.8;443.2314_123.6;460.2364_999.0;461.24_339.9;462.2525_968.1;463.2552_236.9;478.2497_123.6 18 42 755 755_CNP0030927 0.012369876963991704 1.0 InChI=1S/C9H10F6O2/c10-8(11,12)6(9(13,14)15)7(16)17-5-3-1-2-4-5/h5-6H,1-4H2 348.0;448.0;743.0 2 196.0653:[C]1[C][C][C]([C]1)OC([C]C(F)(F)F)=O;197.0673:[C]1[C][C][C]([C]1)OC([C]C(F)(F)F)=O;249.0678:[C]1[C][C][C]([C]1)O[C][C](C(F)(F)F)C(F)(F)F 264.05849888 CNP0069545 C9H10F6O2 196.0653:[C8H10F3O2]+H+;197.0673:[C8H10F3O2+H]+H+;249.0678:[C9H10F6O]+H+ UHFFFAOYSA CSFJGQPKIMHTFV 230.8657806441232 196.0653_999.0;197.0673_131.0;249.0678_91.0 3 13 513 513_CNP0069545 1.0 0.7266237213037194 InChI=1S/C9H8N6O4/c10-2(8(18)19)1-3-6(16)13-4-5(12-3)14-9(11)15-7(4)17/h1,4,10H,(H,13,16)(H,18,19)(H3,11,12,14,15,17) 753.0;1463.0;743.0 2 196.0653:C([C]=C1C([N][C]C(=N1)[N])=O)(C(=O)[O])=[N];197.0673:C([C]=[C]N=C([C]C(=[N])[O])[N])(C(=O)[O])=[N];249.0678:C([C]=C1[C][N][C]2C(=N1)[N]C(=[N])N=C2[O])(C(=O)[O])=[N] 264.060702736 CNP0204715 C9H8N6O4 196.0653:[C7H6N4O3+H]+H+;197.0673:[C7H6N4O3+2H]+H+;249.0678:[C9H8N6O3]+H+ UHFFFAOYSA XOFZXRMASXKGBM 167.75255265332098 196.0653_999.0;197.0673_131.0;249.0678_91.0 3 13 513 513_CNP0204715 0.006451952016984326 0.6859885692891966 InChI=1S/C13H12O6/c1-7(14)18-13-10(16-2)6-9-8(12(13)17-3)4-5-11(15)19-9/h4-6H,1-3H3 1944.0;1332.0;808.0;720.0 2 79.0217:[c]([c][c][c])c=O;148.063:c1([c])[c][c]c([c]c1O[C])O[C];196.0653:C([C])(=O)Oc1c([c][c][c]c1O[C])O[C];249.0678:[c]([c]c1[c][c]c(c(c1O[C])OC([C])=O)O[C])c=O 264.063388104 CNP0131687 C13H12O6 79.0217:[C5H2O]+H+;148.063:[C9H8O2]+;196.0653:[C10H10O4+H]+H+;249.0678:[C13H12O5]+H+ UHFFFAOYSA MOGCFJVVQICJPA 158.37128656189554 79.0217_99.9;148.063_117.7;196.0653_999.0;249.0678_91.0 4 13 513 513_CNP0131687 0.006274256503614839 0.6859885692891966 InChI=1S/C13H12O6/c1-7(14)18-10-6-9-8(4-5-11(15)19-9)12(16-2)13(10)17-3/h4-6H,1-3H3 1944.0;1332.0;808.0;720.0 2 79.0217:[c]([c][c][c])c=O;148.063:c1([c])[c][c][c]c(c1O[C])O[C];196.0653:C([C])(=O)Oc1[c][c][c]c(c1O[C])O[C];249.0678:[c]([c]c1[c][c]c(c(c1O[C])O[C])OC([C])=O)c=O 264.063388104 CNP0310469 C13H12O6 79.0217:[C5H2O]+H+;148.063:[C9H8O2]+;196.0653:[C10H10O4+H]+H+;249.0678:[C13H12O5]+H+ UHFFFAOYSA PVVAFOKSQCDACV 158.37128656189554 79.0217_99.9;148.063_117.7;196.0653_999.0;249.0678_91.0 4 13 513 513_CNP0310469 0.006280101908902368 0.6139468135282302 InChI=1S/C13H12O6/c1-17-8-5-9(18-2)13(19-3)11-10(8)6(14)4-7(15)12(11)16/h4-5,15H,1-3H3 796.0;743.0 2 196.0653:c1([c]c(c([c]c1[C]=O)O[C])O[C])O[C];249.0678:[C]1[C]=C(C(c2c1c([c]c(c2O[C])O[C])O[C])=O)[O] 264.063388104 CNP0322778 C13H12O6 196.0653:[C10H10O4+H]+H+;249.0678:[C13H12O5]+H+ UHFFFAOYSA VFUCASHNHIVHQE 141.7393103791668 196.0653_999.0;249.0678_91.0 2 13 513 513_CNP0322778 0.006003251801433455 0.6133953260288968 InChI=1S/C13H12O6/c14-9-10(15)12(16)19-11(9)8-6-17-13(18-8)7-4-2-1-3-5-7/h1-5,8,11,13-15H,6H2 2044.0;720.0;448.0;2032.0;720.0 2 79.0217:[c]([c])c([c])[C][O];91.0545:[c]1[c][c][c]c([c]1)[C];148.063:[c]1[c][c][c]c([c]1)[C]2O[C][C]O2;196.0653:[c]([c])c([c])[C]1O[C][C]([C]C(=[C][O])[O])O1;249.0678:[c]1[c][c][c]c([c]1)[C]O[C]([C])[C]2C(=C(C(=O)O2)[O])[O] 264.063388104 CNP0074438 C13H12O6 79.0217:[C5H4O-H]+;91.0545:[C7H6]+H+;148.063:[C9H9O2-H]+;196.0653:[C10H10O4+H]+H+;249.0678:[C13H12O5]+H+ UHFFFAOYSA SWTGJCNCBUCXSS 141.6119907871177 79.0217_99.9;91.0545_193.1;148.063_117.7;196.0653_999.0;249.0678_91.0 5 13 513 513_CNP0074438 0.005987959342918406 0.6091235204968366 InChI=1S/C13H12O6/c1-6-10(5-18-7(2)14)9-3-8(15)4-11(16)12(9)13(17)19-6/h3-4,15-16H,5H2,1-2H3 1920.0;1056.0;1268.0;720.0 2 79.0217:[c]([c])[c]c([c])[O];148.063:[c]([C])[c]c1[c]c([c]c([c]1)[O])[O];196.0653:c([C])(c([C][O])c1[c]c([c]c([c]1)[O])[O])o;249.0678:[c]([C])c([C]OC([C])=O)c1[c]c([c]c(c1c=O)[O])[O] 264.063388104 CNP0107139 C13H12O6 79.0217:[C5H3O]+;148.063:[C9H7O2]+H+;196.0653:[C10H9O4+2H]+H+;249.0678:[C13H12O5]+H+ UHFFFAOYSA FTNRNAIIBOEQPZ 140.62577706819874 79.0217_99.9;148.063_117.7;196.0653_999.0;249.0678_91.0 4 13 513 513_CNP0107139 0.005968915971776251 0.5913160198653711 InChI=1S/C13H12O6/c1-17-11(15)13(12(16)18-2)7-8-5-3-4-6-9(8)10(14)19-13/h3-6H,7H2,1-2H3 1932.0;696.0;796.0;2032.0;720.0 2 79.0217:[c]([c])c([c])[C]=O;91.0545:[c]1[c][c]c([C])[c][c]1;148.063:[c]1[c][c]c2[C][C]OC(c2[c]1)=O;196.0653:[c]([c])[c][c][C][C](C(=O)O[C])C(=O)O[C];249.0678:[c]1[c][c]c([C][C](C(=O)O[C])C(=O)O[C])c([c]1)[C]=O 264.063388104 CNP0054304 C13H12O6 79.0217:[C5H2O]+H+;91.0545:[C7H6]+H+;148.063:[C9H6O2+H]+H+;196.0653:[C10H10O4+H]+H+;249.0678:[C13H12O5]+H+ UHFFFAOYSA QIIKPZBGJINYCE 136.51463453359474 79.0217_99.9;91.0545_193.1;148.063_117.7;196.0653_999.0;249.0678_91.0 5 13 513 513_CNP0054304 0.005902628052736814 0.5776013441444118 InChI=1S/C13H12O6/c1-6(12(15)16)10-4-7-3-8(18-2)5-9(14)11(7)13(17)19-10/h3-6,14H,1-2H3,(H,15,16) 1168.0;1056.0;1584.0;720.0 2 79.0217:[C]([C])([c][c])[C]=O;148.063:c1([c]c([c]c([c]1)[O])O[C])[c][c];196.0653:[C]([C])(c([c][c][c]c([c])O[C])o)C(=O)[O];249.0678:[C]([C])([c][c]c1[c]c([c]c(c1c=O)[O])O[C])C(=O)[O] 264.063388104 CNP0338211 C13H12O6 79.0217:[C5H4O-H]+;148.063:[C9H7O2]+H+;196.0653:[C10H11O4]+H+;249.0678:[C13H12O5]+H+ UHFFFAOYSA BPZCXUROMKDLGX 133.34838521699447 79.0217_99.9;148.063_117.7;196.0653_999.0;249.0678_91.0 4 13 513 513_CNP0338211 0.005863332120862113 0.5747879638724922 InChI=1S/C13H12O6/c1-6-4-8-5-7(2-3-9(14)15)11(16)12(17)10(8)13(18)19-6/h4-5,16-17H,2-3H2,1H3,(H,14,15) 1684.0;1056.0;1584.0;720.0 2 79.0217:[C]([C][c][c])[C]=O;148.063:[c]([C])[c]c1[c][c]c(c([c]1)[O])[O];196.0653:[C]([C]c([c][c][c]c([C])o)[c][O])C(=O)[O];249.0678:[C]([C]c1[c]c([c][c][C])c(c(c1[O])[O])c=O)C(=O)[O] 264.063388104 CNP0147486 C13H12O6 79.0217:[C5H4O-H]+;148.063:[C9H7O2]+H+;196.0653:[C10H11O4]+H+;249.0678:[C13H12O5]+H+ UHFFFAOYSA KEYZAWORGREMBZ 132.69887198426898 79.0217_99.9;148.063_117.7;196.0653_999.0;249.0678_91.0 4 13 513 513_CNP0147486 0.005845957395861986 0.5596780465538898 InChI=1S/C13H12O6/c1-5-7-4-8(12(16)18-3)19-13(17)9(7)11(15)6(2)10(5)14/h4,14-15H,1-3H3 1060.0;1584.0;720.0 2 148.063:c1([C])c([c])[c]c(c([C])c1[O])[O];196.0653:c([C])([c][c]c(C(=O)O[C])o)c([c][C])[O];249.0678:c1([C])c([c][c]C(=O)O[C])c(c(c([C])c1[O])[O])c=O 264.063388104 CNP0072955 C13H12O6 148.063:[C9H9O2-H]+;196.0653:[C10H11O4]+H+;249.0678:[C13H12O5]+H+ UHFFFAOYSA MBTRIICTTOQTOF 129.21050912704166 148.063_117.7;196.0653_999.0;249.0678_91.0 3 13 513 513_CNP0072955 0.0057593630789889326 0.5558602113052716 InChI=1S/C13H12O6/c1-5-9(14)6-4-7(18-2)10(15)11(16)8(6)12(17)13(5)19-3/h4,15-16H,1-3H3 1936.0;1967.0;1572.0;743.0 2 79.0217:[C]([C])C([c][c])=O;148.063:C=1([C])[C]c([c])[c]C(C1O[C])=O;196.0653:C([C])(C([c][c]c([c][O])O[C])=O)=[C]O[C];249.0678:C=1([C])[C]c2[c]c(c(c(c2C(C1O[C])=O)[O])[O])O[C] 264.063388104 CNP0131182 C13H12O6 79.0217:[C5H4O-H]+;148.063:[C9H7O2]+H+;196.0653:[C10H11O4]+H+;249.0678:[C13H12O5]+H+ UHFFFAOYSA BEFMRHZSTDQCFR 128.3291016119988 79.0217_99.9;148.063_117.7;196.0653_999.0;249.0678_91.0 4 13 513 513_CNP0131182 0.005773054928908654 0.5531942456824969 InChI=1S/C13H12O6/c1-6-3-10(14)8(12(16)18-6)5-9-11(15)4-7(2)19-13(9)17/h3-4,14,17H,5H2,1-2H3 1256.0;1932.0;1668.0;720.0 2 79.0217:[c]([C])[c]c([c])[O];148.063:[c]([C])[c]c([c][C][c]c([c])[O])=O;196.0653:c([C])([c]c([c][C][c]c([O])o[c][C])[O])o;249.0678:[c]([C])[c]c(c([C]c1c([c]c([C])oc1[O])=O)c=O)[O] 264.063388104 CNP0330439 C13H12O6 79.0217:[C5H5O-2H]+;148.063:[C9H8O2]+;196.0653:[C10H11O4]+H+;249.0678:[C13H12O5]+H+ UHFFFAOYSA CJSRCQWEVAXKBD 127.7136213773265 79.0217_99.9;148.063_117.7;196.0653_999.0;249.0678_91.0 4 13 513 513_CNP0330439 0.005737346558869482 0.5480797621762724 InChI=1S/C13H12O6/c1-5-4-6(14)7-8(12(5)18-2)9(15)11(17)13(19-3)10(7)16/h4,14,17H,1-3H3 1684.0;1156.0;1836.0;743.0 2 79.0217:c([C])([c][c][O])[c];148.063:c1([C])[c][c]c([c]c1O[C])[C]=O;196.0653:c([C])([c]c([c]C([C]O[C])=O)[O])[c]O[C];249.0678:c1([C])[c]c(c2c([C]C(=C(C2=O)O[C])[O])c1O[C])[O] 264.063388104 CNP0325778 C13H12O6 79.0217:[C5H4O-H]+;148.063:[C9H6O2+H]+H+;196.0653:[C10H11O4]+H+;249.0678:[C13H12O5]+H+ UHFFFAOYSA GHDGVDSFWGUXAE 126.53286215007049 79.0217_99.9;148.063_117.7;196.0653_999.0;249.0678_91.0 4 13 513 513_CNP0325778 0.0057300650843068925 0.5453480531261031 InChI=1S/C13H12O6/c1-5-3-7(15)8-9(10(5)16)12(18)13(19,11(8)17)4-6(2)14/h3,15-16,19H,4H2,1-2H3 1684.0;1244.0;743.0 2 79.0217:c([C])([c][c])[c][O];196.0653:c1([C])[c]c([c]c(c1[O])C([C]([C])[O])=O)[O];249.0678:c1([C])[c]c(c2c(c1[O])C(C([C][C][C])(C2=O)[O])=O)[O] 264.063388104 CNP0196025 C13H12O6 79.0217:[C5H4O-H]+;196.0653:[C10H9O4+2H]+H+;249.0678:[C13H12O5]+H+ UHFFFAOYSA JAUUXHXOILFWJR 125.90220400771054 79.0217_99.9;196.0653_999.0;249.0678_91.0 3 13 513 513_CNP0196025 0.005712699170251118 0.5453374804017994 InChI=1S/C13H12O6/c1-8(14)18-11-5-3-10(4-6-13(16)17)7-12(11)19-9(2)15/h3-7H,1-2H3,(H,16,17) 1584.0;820.0;2036.0;743.0 2 79.0217:[C](=[C][c][c])[C]=O;148.063:[c]1[c]c([C]=[C]C(=O)[O])[c][c][c]1;196.0653:[c]([c][c][C])c([c]OC([C])=O)OC([C])=O;249.0678:[c]1[c]c([C]=[C]C(=O)[O])[c]c(c1O[C][C])OC([C])=O 264.063388104 CNP0326284 C13H12O6 79.0217:[C5H2O]+H+;148.063:[C9H6O2+H]+H+;196.0653:[C10H9O4+2H]+H+;249.0678:[C13H12O5]+H+ UHFFFAOYSA ZDIYGBWFISUTHI 125.89976312746064 79.0217_99.9;148.063_117.7;196.0653_999.0;249.0678_91.0 4 13 513 513_CNP0326284 0.005687074188639198 0.5423843499034637 InChI=1S/C13H12O6/c1-6-7-3-4-9(14)11(16)12(7)19-13(17)8(6)5-10(15)18-2/h3-4,14,16H,5H2,1-2H3 1156.0;1056.0;2032.0;720.0 2 79.0217:[c]([C])[c][C][C]=O;148.063:[c]1[c]c(c([C])[c])[c]c(c1[O])[O];196.0653:c([C])(c([c])c([c][O])o)[c][C]C(=O)O[C];249.0678:[c]1[c]c(c([C])c([C]C(=O)O[C])c=O)[c]c(c1[O])[O] 264.063388104 CNP0393333 C13H12O6 79.0217:[C5H4O-H]+;148.063:[C9H7O2]+H+;196.0653:[C10H10O4+H]+H+;249.0678:[C13H12O5]+H+ UHFFFAOYSA IOAKZWFGCIGQCT 125.2179863496184 79.0217_99.9;148.063_117.7;196.0653_999.0;249.0678_91.0 4 13 513 513_CNP0393333 0.005715242944331285 0.5423843499034637 InChI=1S/C13H12O6/c1-6-7-3-9(14)10(15)5-11(7)19-13(17)8(6)4-12(16)18-2/h3,5,14-15H,4H2,1-2H3 1156.0;1056.0;2032.0;720.0 2 79.0217:[c]([C])[c][C][C]=O;148.063:c([C])(c1[c]c(c([c][c]1)[O])[O])[c];196.0653:c([C])([c]c([c][c][O])o)[c][C]C(=O)O[C];249.0678:c([C])(c1[c]c(c([c][c]1)[O])[O])c([C]C(=O)O[C])c=O 264.063388104 CNP0393366 C13H12O6 79.0217:[C5H4O-H]+;148.063:[C9H7O2]+H+;196.0653:[C10H10O4+H]+H+;249.0678:[C13H12O5]+H+ UHFFFAOYSA IHXHDAMLAGCPEJ 125.2179863496184 79.0217_99.9;148.063_117.7;196.0653_999.0;249.0678_91.0 4 13 513 513_CNP0393366 0.005713018532608287 0.5423843499034637 InChI=1S/C13H12O6/c1-6-8(5-11(16)18-2)13(17)19-10-4-7(14)3-9(15)12(6)10/h3-4,14-15H,5H2,1-2H3 1156.0;1056.0;2032.0;720.0 2 79.0217:[c]([C])[c][C][C]=O;148.063:c([C])([c])c1c([c]c([c][c]1)[O])[O];196.0653:c([C])([c][C]C(=O)O[C])c(c([c])[O])[c]o;249.0678:c([C])(c([C]C(=O)O[C])c=O)c1c([c]c([c][c]1)[O])[O] 264.063388104 CNP0393455 C13H12O6 79.0217:[C5H4O-H]+;148.063:[C9H7O2]+H+;196.0653:[C10H10O4+H]+H+;249.0678:[C13H12O5]+H+ UHFFFAOYSA MLXZZQOKSOVMSF 125.2179863496184 79.0217_99.9;148.063_117.7;196.0653_999.0;249.0678_91.0 4 13 513 513_CNP0393455 0.005713980641019252 0.5402428731616725 InChI=1S/C13H12O6/c1-16-8-5-4-7(6-14)9-10(8)19-13(15)12(18-3)11(9)17-2/h4-6H,1-3H3 1584.0;1320.0;1932.0;720.0 2 79.0217:[c]([c][c][C]=O)[c];148.063:[c]1[c][c]c([c]c1O[C])[c]O[C];196.0653:[c]([c])c(c([c]c([c]O[C])O[C])o)O[C];249.0678:[c]1[c]c([C]=O)c([c]c1O[C])c(c(c=O)O[C])O[C] 264.063388104 CNP0200480 C13H12O6 79.0217:[C5H2O]+H+;148.063:[C9H8O2]+;196.0653:[C10H11O4]+H+;249.0678:[C13H12O5]+H+ UHFFFAOYSA GKDRESMNJRQGIF 124.72359264989356 79.0217_99.9;148.063_117.7;196.0653_999.0;249.0678_91.0 4 13 513 513_CNP0200480 0.005693426489125276 0.5362739784480577 InChI=1S/C13H12O6/c1-5-9(14)6-3-7-12(19-4-18-7)13(17-2)8(6)11(16)10(5)15/h3,5,10,15H,4H2,1-2H3 2044.0;1324.0;720.0 2 79.0217:[c]([c])[c][c]O[C];196.0653:[C]1([C])C(c([c])c(C([C]1[O])=O)[c]O[C])=O;249.0678:[C]1([C])C(c2[c][c]c(c(c2C([C]1[O])=O)O[C])O[C])=O 264.063388104 CNP0346450 C13H12O6 79.0217:[C5H4O-H]+;196.0653:[C10H10O4+H]+H+;249.0678:[C13H12O5]+H+ UHFFFAOYSA IZRMTPMOLPDUSJ 123.80731067354051 79.0217_99.9;196.0653_999.0;249.0678_91.0 3 13 513 513_CNP0346450 0.005684645477188885 0.5294136272424573 InChI=1S/C13H12O6/c1-4-8-6-2-5(14)3-7(15)9(6)13(18)19-12(8)11(17)10(4)16/h2-4,10-11,14-17H,1H3 1920.0;1920.0;1932.0;720.0 2 79.0217:[c]([c])[c]c([c])[O];148.063:[C]([C])[c]c([c])[c]c([c][c][O])[O];196.0653:[C]([C])[C]([C](c([c][c][c]c([c])[O])o)[O])[O];249.0678:[C]1([C])c(c2[c]c([c]c(c2c=O)[O])[O])[c][C]([C]1[O])[O] 264.063388104 CNP0429304 C13H12O6 79.0217:[C5H3O]+;148.063:[C9H8O2]+;196.0653:[C10H11O4]+H+;249.0678:[C13H12O5]+H+ UHFFFAOYSA GVOFWQAJXGRHRR 122.22349033696672 79.0217_99.9;148.063_117.7;196.0653_999.0;249.0678_91.0 4 13 513 513_CNP0429304 0.005661772159386148 0.5276514721743945 InChI=1S/C13H12O6/c1-6-3-10(14)8(12(16)18-6)5-9-11(15)4-7(2)19-13(9)17/h3-4,14-15H,5H2,1-2H3 1256.0;1768.0;2032.0;720.0 2 79.0217:[c]([C])[c]c([c])[O];148.063:[c]([C])[c]c([c][C][c]c([c])[O])[O];196.0653:[c]([C])oc([c][C][c]c([c]c([C])o)[O])=O;249.0678:[c]([C])[c]c(c([C]c1c([c]c([C])oc1=O)[O])c=O)[O] 264.063388104 CNP0349058 C13H12O6 79.0217:[C5H5O-2H]+;148.063:[C9H9O2-H]+;196.0653:[C10H10O4+H]+H+;249.0678:[C13H12O5]+H+ UHFFFAOYSA DVLLGHPCJPEUHA 121.8166690315624 79.0217_99.9;148.063_117.7;196.0653_999.0;249.0678_91.0 4 13 513 513_CNP0349058 0.005626777734066499 0.5231975495113387 InChI=1S/C13H12O6/c1-5-2-10-11(13(17)18-5)12(16)6-3-7(14)8(15)4-9(6)19-10/h3-5,13-15,17H,2H2,1H3 1932.0;1932.0;2020.0;720.0 2 79.0217:c([c])([c][c])c=O;148.063:[C]([C])[C]c1[c]c([c]c([c])o1)=O;196.0653:[C]1([C])[C]c([c][C]([O])O1)oc([c][c][O])[c];249.0678:[C]([C])[C]c1c(c(c2[c]c(c([c]c2o1)[O])[O])=O)[C][O] 264.063388104 CNP0404108 C13H12O6 79.0217:[C5H2O]+H+;148.063:[C9H7O2]+H+;196.0653:[C10H10O4+H]+H+;249.0678:[C13H12O5]+H+ UHFFFAOYSA QTECNKQTZQWEGC 120.78841069902748 79.0217_99.9;148.063_117.7;196.0653_999.0;249.0678_91.0 4 13 513 513_CNP0404108 0.005638796206158619 0.5220451498136209 InChI=1S/C13H12O6/c1-13(17)4-11-7(5-18-13)12(16)6-2-8(14)9(15)3-10(6)19-11/h2-3,14-15,17H,4-5H2,1H3 1932.0;2032.0;2020.0;720.0 2 79.0217:c([c])([c][c])c=O;148.063:c1([c])c([c])oc([C])c([C])c1=O;196.0653:[c]1[C]OC([C])([C]c1oc([c][c][O])[c])[O];249.0678:c12[c]c(c([c]c1oc([C][C]([C])[O])c([C])c2=O)[O])[O] 264.063388104 CNP0336385 C13H12O6 79.0217:[C5H2O]+H+;148.063:[C9H6O2+H]+H+;196.0653:[C10H10O4+H]+H+;249.0678:[C13H12O5]+H+ UHFFFAOYSA LJBQMFMENPSWTI 120.52236104319984 79.0217_99.9;148.063_117.7;196.0653_999.0;249.0678_91.0 4 13 513 513_CNP0336385 0.005633456646896504 0.5161401528609322 InChI=1S/C13H12O6/c1-17-6-2-7-9(8(14)3-6)11(16)13-5-18-4-12(13,19-13)10(7)15/h2-3,10,14-15H,4-5H2,1H3 1684.0;1516.0;720.0 2 79.0217:c([c])([c][c])O[C];196.0653:c1([c]c([c]c([c]1)[O])[C]([C]([C])[O])[O])O[C];249.0678:c1([c]c2c(c([c]1)[O])C(C3([C])C([C])([C]2[O])O3)=O)O[C] 264.063388104 CNP0215829 C13H12O6 79.0217:[C5H4O-H]+;196.0653:[C10H10O4+H]+H+;249.0678:[C13H12O5]+H+ UHFFFAOYSA ZXFMYOTXDRUQBL 119.15909931201617 79.0217_99.9;196.0653_999.0;249.0678_91.0 3 13 513 513_CNP0215829 0.005608398772679251 0.5117368229434526 InChI=1S/C13H12O6/c1-3-5-10(15)8-6(14)4-7(19-2)12(17)9(8)13(18)11(5)16/h4,14,16-17H,3H2,1-2H3 1056.0;1572.0;743.0 2 79.0217:[C]([C])C([C]=O)=[C];196.0653:[C]([C])C(C([c]c([c][c]O[C])[O])=O)=[C][O];249.0678:[C]([C])C=1[C]c2c([c]c(c(c2C(C1[O])=O)[O])O[C])[O] 264.063388104 CNP0116204 C13H12O6 79.0217:[C5H3O]+;196.0653:[C10H11O4]+H+;249.0678:[C13H12O5]+H+ UHFFFAOYSA HTNKGHXSGYCDDM 118.14252111318362 79.0217_99.9;196.0653_999.0;249.0678_91.0 3 13 513 513_CNP0116204 0.005592866221672704 0.5076583943798201 InChI=1S/C13H12O6/c1-3-5-10(15)8-6(14)4-7(19-2)12(17)9(8)13(18)11(5)16/h4,15-16,18H,3H2,1-2H3 1784.0;1572.0;743.0 2 79.0217:[C]([C])[c][c][c][O];196.0653:[C]([C])c(c([c]C([C]=[C]O[C])=O)[O])[c][O];249.0678:[C]([C])c1c(c2[C][C]=C(C(c2c(c1[O])[O])=O)O[C])[O] 264.063388104 CNP0302835 C13H12O6 79.0217:[C5H5O-2H]+;196.0653:[C10H11O4]+H+;249.0678:[C13H12O5]+H+ UHFFFAOYSA BSLXTUJWCJNYDF 117.20095151903932 79.0217_99.9;196.0653_999.0;249.0678_91.0 3 13 513 513_CNP0302835 0.005562611809039748 0.5076583943798201 InChI=1S/C13H12O6/c1-19-10-3-9(16)11-7(12(10)17)2-6(4-14)8(5-15)13(11)18/h2-3,14-15,18H,4-5H2,1H3 1784.0;1572.0;743.0 2 79.0217:c([c])([C])[c][C][O];196.0653:c([c][c]C(C(=[C])O[C])=O)([C][O])[c][C][O];249.0678:c1([c]c2c([C][C]=C(C2=O)O[C])c(c1[C][O])[O])[C][O] 264.063388104 CNP0355090 C13H12O6 79.0217:[C5H5O-2H]+;196.0653:[C10H11O4]+H+;249.0678:[C13H12O5]+H+ UHFFFAOYSA UPABYTYQOOEZBY 117.20095151903932 79.0217_99.9;196.0653_999.0;249.0678_91.0 3 13 513 513_CNP0355090 0.005556389940946606 0.4825941042064255 InChI=1S/C13H12O6/c14-6-3-9(16)11-10(4-6)19-5-7(12(11)17)13-8(15)1-2-18-13/h3-5,8,13-16H,1-2H2 1520.0;1920.0;720.0 2 79.0217:[C]1[C][C][C]([c])O1;196.0653:c([c])([c][c]o[c][c][C]([C]([C])[O])O[C])[O];249.0678:[C][C][C]([C]c1[c]oc2[c]c([c]c(c2c1=O)[O])[O])[O] 264.063388104 CNP0411897 C13H12O6 79.0217:[C5H5O-2H]+;196.0653:[C10H11O4]+H+;249.0678:[C13H12O5]+H+ UHFFFAOYSA QDTZHTJSNHSYDA 111.41446460186776 79.0217_99.9;196.0653_999.0;249.0678_91.0 3 13 513 513_CNP0411897 0.005461526637722539 0.4818543715697374 InChI=1S/C13H12O6/c1-13-5-9(15)18-11(13)7-3-6(17-2)4-8(14)10(7)12(16)19-13/h3-4,11,14H,5H2,1-2H3 1684.0;1920.0;720.0 2 79.0217:c([c])([c][c])O[C];196.0653:c([c])([c]c([c]C(=O)O[C]([C])[C])[O])O[C];249.0678:c1([c]c2c(c([c]1)[O])C(=O)OC([C])([C][C]=O)[C]2)O[C] 264.063388104 CNP0357553 C13H12O6 79.0217:[C5H4O-H]+;196.0653:[C10H11O4]+H+;249.0678:[C13H12O5]+H+ UHFFFAOYSA PLIBTGHSLMVVKU 111.2436856492308 79.0217_99.9;196.0653_999.0;249.0678_91.0 3 13 513 513_CNP0357553 0.005471836029419875 0.4809168001414445 InChI=1S/C13H12O6/c14-5-3-8(17)10-9(4-5)19-13-7(16)2-1-6(15)11(13)12(10)18/h3-4,6-7,14-17H,1-2H2 1932.0;1920.0;720.0 2 79.0217:c([c])([c][c][c])[O];196.0653:c([c])([c][c]oc([C]([C])[O])[c][C]([C])[O])[O];249.0678:[C]1[C][C](c(c(c2c([c]c([c][c]2)[O])[O])=O)[c][C]1[O])[O] 264.063388104 CNP0120629 C13H12O6 79.0217:[C5H3O]+;196.0653:[C10H11O4]+H+;249.0678:[C13H12O5]+H+ UHFFFAOYSA RAFRZYBVUBQNDL 111.02723248952836 79.0217_99.9;196.0653_999.0;249.0678_91.0 3 13 513 513_CNP0120629 0.005456582430651224 0.470497920354985 InChI=1S/C13H12O6/c1-5-10(15)8-6(14)4-7(18-2)13(19-3)9(8)12(17)11(5)16/h4,14,16H,1-3H3 1836.0;743.0 2 196.0653:[C]([C])C([c]c([c]c([c]O[C])O[C])[O])=O;249.0678:C=1([C])[C]c2c([c]c(c(c2C(C1[O])=O)O[C])O[C])[O] 264.063388104 CNP0235436 C13H12O6 196.0653:[C10H11O4]+H+;249.0678:[C13H12O5]+H+ UHFFFAOYSA DRMWUIZYRWGHQN 108.6218696741901 196.0653_999.0;249.0678_91.0 2 13 513 513_CNP0235436 0.0054202153907550185 0.3126946057946129 InChI=1S/C14H16OS2/c1-11-4-6-12(7-5-11)13(15)10-14-16-8-2-3-9-17-14/h4-7,10H,2-3,8-9H2,1H3 1572.0;348.0;1768.0;743.0 2 79.0217:[c]([c])c([c])[C]=O;91.0545:[c]1[c]c([C])[c][c][c]1;180.9838:[c]([c])c([c][c])C([C]=C([S])[S])=O;249.0678:[C]1[C][C]SC(=[C][C]c2[c][c]c([C])[c][c]2)S[C]1 264.064257132 CNP0107420 C14H16OS2 79.0217:[C5H3O]+;91.0545:[C7H7]+;180.9838:[C8H5OS2]+;249.0678:[C14H16S2]+H+ UHFFFAOYSA FMXXKTPUUHTWBK 72.19048426997966 79.0217_99.9;91.0545_193.1;180.9838_93.2;249.0678_91.0 4 13 513 513_CNP0107420 0.004758337407134897 1.0 InChI=1S/C15H13N5O/c16-13-11-3-1-2-4-12(11)19-15(20-13)18-10-7-5-9(6-8-10)14(17)21/h1-8H,(H2,17,21)(H3,16,18,19,20) 1629.0;1629.0;918.0;1772.0;1324.0;1058.0;843.0 2 94.0406:[c]1[c]c(=[N])n[c]n1;121.0288:[c]([c][c]C([N])=O)c([c])[N];148.0614:[c]1[c]c([c][c]c1[N][c])C([N])=O;181.0419:[c]1[c][c][c][c]c1[N]c2n[c][c]c(=[N])n2;196.0646:[c]1[c][c]c2c([c]1)nc([N]c([c])[c])nc2=[N];219.0686:[c]1[c][c]c(c([c]1)n[c][N]c2[c][c][c][c][c]2)c=[N];262.1122:[c]1[c][c]c2c([c]1)nc([N]c3[c][c]c([c][c]3)[C][N])nc2=[N] 279.112010036 CNP0242863 C15H13N5O 94.0406:[C4H2N3+H]+H+;121.0288:[C6H6N2O-H]+;148.0614:[C8H7N2O]+H+;181.0419:[C10H7N4-2H]+;196.0646:[C11H9N4-H]+;219.0686:[C14H10N3-H]+;262.1122:[C15H13N5-H]+ UHFFFAOYSA XBSGOYCPMWEADN 179.40502271670462 94.0406_66.6;121.0288_88.8;148.0614_104.8;181.0419_108.5;196.0646_999.0;219.0686_49.3;262.1122_160.3 7 9 427 427_CNP0242863 1.0 0.9673465803143692 InChI=1S/C11H21NO5S/c1-3-5(2)10(12)18-11-9(16)8(15)7(14)6(4-13)17-11/h5-9,11-16H,3-4H2,1-2H3 1256.0;732.0;1056.0;620.0;832.0;696.0;360.0 2 121.0288:[C]([C][O])([O])S[C]=[N];148.0614:[C]1([C])[C]([C]([C]([C]O1)[O])[O])[O];149.0235:[C]([C][O])([C]([O])S[C]=[N])[O];164.0146:[C]1([C]O[C]([C]([C]1[O])[O])[S])[O];181.0419:[C]1([C])[C]([C]([C]([C](O1)[S])[O])[O])[O];219.0686:[C]([C])C(=[N])S[C]1[C]([C]([C]([C]O1)[O])[O])[O];262.1122:[C]([C])[C]([C])C(=[N])S[C]1[C]([C]([C]([C]([C])O1)[O])[O])[O] 279.11404377200006 CNP0358681 C11H21NO5S 121.0288:[C3H4NO2S+2H]+H+;148.0614:[C6H10O4+H]+H+;149.0235:[C4H6NO3S]+H+;164.0146:[C5H8O4S]+;181.0419:[C6H10O4S+2H]+H+;219.0686:[C8H12NO4S]+H+;262.1122:[C11H19NO4S]+H+ UHFFFAOYSA XGUOFQJGBKLFKO 173.54683521622593 121.0288_88.8;148.0614_104.8;149.0235_185.0;164.0146_60.4;181.0419_108.5;219.0686_49.3;262.1122_160.3 7 9 427 427_CNP0358681 0.04102244785803604 0.93445619084109 InChI=1S/C15H13N5O/c21-15-14-13(11-3-1-2-4-12(11)19-14)18-9-20(15)6-5-10-7-16-8-17-10/h1-4,7-9,19H,5-6H2,(H,16,17) 2035.0;1573.0;1672.0;1774.0;1466.0;2169.0;843.0 2 94.0406:[C]([C][c]n[c][n])[n];121.0288:[C]([C])n1[c]n[c][c]c1=O;148.0614:[c]1[c]c2c(c(n([C])[c]n2)=O)n1;181.0419:[c]1[c][c]c([c][c]1)c2[c]c(n([C])[c]n2)=O;196.0646:[c]1[c][c]c2c([c]1)nc([c]2)c(n([C][C])[c])=O;219.0686:[c]1[c][c]c2c([c]1)nc3c2n[c]n([C][C][c][c])[c]3;262.1122:[c]1[c][c]c2c([c]1)nc3c2n[c]n([C][C]c4[c]n[c]n4)[c]3 279.112010036 CNP0366522 C15H13N5O 94.0406:[C4H6N3-2H]+;121.0288:[C6H5N2O]+;148.0614:[C7H4N3O+H]+H+;181.0419:[C11H7N2O-2H]+;196.0646:[C12H10N2O-2H]+;219.0686:[C14H11N3-2H]+;262.1122:[C15H13N5-H]+ UHFFFAOYSA DEMSCJBXAZJNEX 167.64613414561103 94.0406_66.6;121.0288_88.8;148.0614_104.8;181.0419_108.5;196.0646_999.0;219.0686_49.3;262.1122_160.3 7 9 427 427_CNP0366522 0.041248530432468164 0.8731376053308165 InChI=1S/C14H15F2N3O/c1-19-4-5-20-8-13(19)14-17-7-12(18-14)10-3-2-9(15)6-11(10)16/h2-3,6-7,13H,4-5,8H2,1H3,(H,17,18) 1201.0;1889.0;1772.0;1877.0;1070.0;820.0 2 121.0288:[c]1[c]nc([C][C]O[C])n1;148.0614:[c]([c])[c]-c1[c]nc([C][C][O])n1;164.0146:[c]([c]c(c([c])-c1[c]n[c]n1)F)F;196.0646:[c]([c]c([c]-c1[c]nc([C][N][C])n1)F)F;219.0686:[c]1[c]c([c]c(c1-c2[c]nc([C]([C])[N])n2)F)F;262.1122:[c]1[c]c([c]c(c1-c2[c]nc([C]([C])N([C])[C][C])n2)F)F 279.11831854 CNP0338524 C14H15F2N3O 121.0288:[C6H7N2O-2H]+;148.0614:[C8H7N2O]+H+;164.0146:[C8H4F2N2-2H]+;196.0646:[C9H7F2N3]+H+;219.0686:[C11H8F2N3-H]+;262.1122:[C14H15F2N3-H]+ UHFFFAOYSA TUOVMZWJAJKDBF 156.6452719191842 121.0288_88.8;148.0614_104.8;164.0146_60.4;196.0646_999.0;219.0686_49.3;262.1122_160.3 6 9 427 427_CNP0338524 0.03939884086477168 0.6877515416810376 InChI=1S/C11H21NO5S/c1-11(2,3)17-10(15)12(4)8(9(13)14)6-7-18(5)16/h8H,6-7H2,1-5H3,(H,13,14) 908.0;305.0;360.0 2 148.0614:[C]([C])(C(=O)[O])N([C])C(=O)[O];149.0235:[C]([C][C]C(=O)[O])S([C])=O;262.1122:[C]([C][C]([C]=O)N([C])C(=O)OC([C])([C])[C])S([C])=O 279.11404377200006 CNP0361724 C11H21NO5S 148.0614:[C5H7NO4+2H]+H+;149.0235:[C5H9O3S]+;262.1122:[C11H19NO4S]+H+ UHFFFAOYSA CHRHIWCSFKPSGZ 123.38608095873518 148.0614_104.8;149.0235_185.0;262.1122_160.3 3 9 427 427_CNP0361724 0.03532856302399739 1.0 InChI=1S/C15H13N5O/c16-13-11-3-1-2-4-12(11)19-15(20-13)18-10-7-5-9(6-8-10)14(17)21/h1-8H,(H2,17,21)(H3,16,18,19,20) 1423.0;305.0;1148.0;1529.0;918.0;1018.0;1324.0;1977.0;1248.0;843.0 2 91.0536:[c]1[c][c]c([c][c]1)[c];121.0514:[c]1[c]c([c][c][c]1)C([N])=O;121.0842:[c]1[c]c([c][c]c1[N])[C][N];123.0659:[c]([c][c]C([N])=O)c([c])[N];148.0618:[c]1[c]c([c][c]c1[N][c])C([N])=O;149.0639:[c]1[c]c([c][c]c1[N][c])C([N])=O;196.0649:[c]1[c][c]c2c([c]1)nc([N]c([c])[c])nc2=[N];197.0666:[c]1[c]c([c][c]c1[N][c]n[c][c][c])C([N])=O;245.0844:[c]1[c][c]c2c([c]1)nc([N]c3[c][c]c([c][c]3)[C])nc2=[N];262.1113:[c]1[c][c]c2c([c]1)nc([N]c3[c][c]c([c][c]3)[C][N])nc2=[N] 279.112010036 CNP0242863 C15H13N5O 91.0536:[C7H4+2H]+H+;121.0514:[C7H6NO]+H+;121.0842:[C7H7N2+H]+H+;123.0659:[C6H6N2O]+H+;148.0618:[C8H7N2O]+H+;149.0639:[C8H7N2O+H]+H+;196.0649:[C11H9N4-H]+;197.0666:[C11H8N3O-H]+;245.0844:[C15H11N4-2H]+;262.1113:[C15H13N5-H]+ UHFFFAOYSA XBSGOYCPMWEADN 238.3641875976274 91.0536_43.8;121.0514_203.9;121.0842_85.6;123.0659_64.2;148.0618_336.4;149.0639_76.5;196.0649_999.0;197.0666_93.8;245.0844_69.3;262.1113_152.9 10 17 562 562_CNP0242863 1.0 0.9977204362098084 InChI=1S/C14H15F2N3O/c1-19-4-5-20-8-13(19)14-17-7-12(18-14)10-3-2-9(15)6-11(10)16/h2-3,6-7,13H,4-5,8H2,1H3,(H,17,18) 1201.0;2089.0;1001.0;1889.0;853.0;1772.0;348.0;1877.0;1977.0;789.0;820.0 2 121.0514:[c]1[c]nc([C][C]O[C])n1;121.0842:[c]([c])-c1[c]nc([C][C])n1;123.0659:[c]1[c]nc([C][C]O[C])n1;148.0618:[c]([c])[c]-c1[c]nc([C][C][O])n1;149.0639:[C]1[C][N][C]([C]O1)c2n[c][c]n2;164.0135:[c]([c]c(c([c])-c1[c]n[c]n1)F)F;179.0432:[c]1[c]c([c]c(c1-c2[c]n[c]n2)F)F;196.0649:[c]([c]c([c]-c1[c]nc([C][N][C])n1)F)F;197.0666:[c]([c]c([c]-c1[c]nc([C][N][C])n1)F)F;245.0844:[c]1[c][c][c]c(c1-c2[c]nc([C]3[C]O[C][C][N]3)n2)F;262.1113:[c]1[c]c([c]c(c1-c2[c]nc([C]([C])N([C])[C][C])n2)F)F 279.11831854 CNP0338524 C14H15F2N3O 121.0514:[C6H7N2O-2H]+;121.0842:[C7H6N2+2H]+H+;123.0659:[C6H7N2O]+;148.0618:[C8H7N2O]+H+;149.0639:[C7H9N3O-2H]+;164.0135:[C8H4F2N2-2H]+;179.0432:[C9H5F2N2]+;196.0649:[C9H7F2N3]+H+;197.0666:[C9H7F2N3+H]+H+;245.0844:[C13H12FN3O]+;262.1113:[C14H15F2N3-H]+ UHFFFAOYSA TUOVMZWJAJKDBF 237.82082122670144 121.0514_203.9;121.0842_85.6;123.0659_64.2;148.0618_336.4;149.0639_76.5;164.0135_48.9;179.0432_41.8;196.0649_999.0;197.0666_93.8;245.0844_69.3;262.1113_152.9 11 17 562 562_CNP0338524 0.02911113908289189 0.8266746353856952 InChI=1S/C15H13N5O/c21-15-14-13(11-3-1-2-4-12(11)19-14)18-9-20(15)6-5-10-7-16-8-17-10/h1-4,7-9,19H,5-6H2,(H,16,17) 1573.0;1673.0;1672.0;1061.0;1466.0;448.0;843.0 2 121.0514:[C]([C])n1[c]n[c][c]c1=O;123.0659:[C]([C])n1[c]n[c][c]c1=O;148.0618:[c]1[c]c2c(c(n([C])[c]n2)=O)n1;149.0639:[C]([C]c1[c]n[c]n1)n([c])c=O;196.0649:[c]1[c][c]c2c([c]1)nc([c]2)c(n([C][C])[c])=O;197.0666:[c]1[c][c]c2c([c]1)nc3c2n[c]n([C])c3=O;262.1113:[c]1[c][c]c2c([c]1)nc3c2n[c]n([C][C]c4[c]n[c]n4)[c]3 279.112010036 CNP0366522 C15H13N5O 121.0514:[C6H5N2O]+;123.0659:[C6H5N2O+H]+H+;148.0618:[C7H4N3O+H]+H+;149.0639:[C7H8N3O-H]+;196.0649:[C12H10N2O-2H]+;197.0666:[C11H8N3O-H]+;262.1113:[C15H13N5-H]+ UHFFFAOYSA DEMSCJBXAZJNEX 197.04962787127607 121.0514_203.9;123.0659_64.2;148.0618_336.4;149.0639_76.5;196.0649_999.0;197.0666_93.8;262.1113_152.9 7 17 562 562_CNP0366522 0.02720594528902439 0.7831011325498635 InChI=1S/C11H21NO5S/c1-3-5(2)10(12)18-11-9(16)8(15)7(14)6(4-13)17-11/h5-9,11-16H,3-4H2,1-2H3 708.0;732.0;1056.0;620.0;632.0;808.0;360.0 2 121.0514:[C]([C][O])([C]([C][O])[O])[O];148.0618:[C]1([C])[C]([C]([C]([C]O1)[O])[O])[O];149.0244:[C]([C][O])([C]([O])S[C]=[N])[O];164.0135:[C]1([C]O[C]([C]([C]1[O])[O])[S])[O];179.0432:[C]1([C])[C]([C]([C]([C](O1)[S])[O])[O])[O];245.0844:[C]([C])([C])C(=[N])S[C]1[C]([C]([C]([C]([C])O1)[O])[O])[O];262.1113:[C]([C])[C]([C])C(=[N])S[C]1[C]([C]([C]([C]([C])O1)[O])[O])[O] 279.11404377200006 CNP0358681 C11H21NO5S 121.0514:[C4H8O4]+H+;148.0618:[C6H10O4+H]+H+;149.0244:[C4H6NO3S]+H+;164.0135:[C5H8O4S]+;179.0432:[C6H10O4S]+H+;245.0844:[C10H16NO4S-H]+;262.1113:[C11H19NO4S]+H+ UHFFFAOYSA XGUOFQJGBKLFKO 186.6632652670301 121.0514_203.9;148.0618_336.4;149.0244_81.6;164.0135_48.9;179.0432_41.8;245.0844_69.3;262.1113_152.9 7 17 562 562_CNP0358681 0.02601175284892364 0.6364571915592455 InChI=1S/C11H21NO5S/c1-11(2,3)17-10(15)12(4)8(9(13)14)6-7-18(5)16/h8H,6-7H2,1-5H3,(H,13,14) 908.0;305.0;765.0;360.0 2 148.0618:[C]([C])(C(=O)[O])N([C])C(=O)[O];149.0244:[C]([C][C]C(=O)[O])S([C])=O;245.0844:[C]([C][C]([C]=O)[N]C(=O)OC([C])([C])[C])S([C])=O;262.1113:[C]([C][C]([C]=O)N([C])C(=O)OC([C])([C])[C])S([C])=O 279.11404377200006 CNP0361724 C11H21NO5S 148.0618:[C5H7NO4+2H]+H+;149.0244:[C5H9O3S]+;245.0844:[C10H16NO4S-H]+;262.1113:[C11H19NO4S]+H+ UHFFFAOYSA CHRHIWCSFKPSGZ 151.70860140668708 148.0618_336.4;149.0244_81.6;245.0844_69.3;262.1113_152.9 4 17 562 562_CNP0361724 0.02401861374524362 1.0 InChI=1S/C10H19NO4/c1-2-3-4-6-8(13)10(15)9(14)7(5-12)11-6/h2,6-15H,1,3-5H2 1101.0;958.0;653.0;653.0;753.0;1013.0;348.0;1465.0;1058.0;348.0;753.0;1144.0;1001.0;653.0;1001.0;1201.0;753.0;1113.0;1244.0;1101.0;696.0;753.0;653.0;1365.0 2 44.0497:[C]([C])[N];69.0704:[C](=[C])[C][C][C];79.0561:[C](=[C])[C][C][C][C];82.0405:[C]([C])[C][C][C][O];91.0537:[C]([C][O])([C][O])[N];102.0925:[C]([C])[C][N][C][C][O];103.0547:[C]([C])([C]([C][O])[O])[N];105.0457:[C]([C][O])[C]([C][O])[O];117.057:[C]([C])[C]([C]([C][O])[O])[O];120.0812:[C]([C])[C]([C]([C][O])[O])[O];121.0848:[C]([C][O])([C]([C][O])[O])[N];123.0669:[C](=[C])[C][C][C]([C][C][O])[N];128.0589:[C]([C])[C][N][C]([C][O])[C][O];130.0654:[C]([C])[C][C]([C]([C][O])[O])[O];131.0498:[C]1([C][N][C][C]([C]1[O])[O])[O];133.0518:[C]([C][O])[C]([C]([C][O])[O])[O];135.0541:[C]([C][O])[C]([C]([C][O])[O])[O];146.0965:[C]([C])[C][C][C]([C]([C][O])[O])[O];148.0754:[C]([C][O])[C]([C]([C]([C])[O])[O])[O];150.0778:[C]([C][O])([C]([C]([C][O])[O])[O])[N];151.0803:[C]([C][O])([C]([C]([C][O])[O])[O])[N];162.0782:[C]1([C][O])[C]([C]([C]([C][N]1)[O])[O])[O];174.0891:[C]([C])[C][C]([C]([C]([C][C][O])[O])[O])[O];191.1191:[C]([C])[C]1[C]([C]([C]([C]([C][O])[N]1)[O])[O])[O] 217.131408088 CNP0131976 C10H19NO4 44.0497:[C2H4N+H]+H+;69.0704:[C5H8]+H+;79.0561:[C6H7]+;82.0405:[C5H8O-2H]+;91.0537:[C3H7NO2+H]+H+;102.0925:[C5H10NO+H]+H+;103.0547:[C4H8NO2]+H+;105.0457:[C4H8O3]+H+;117.057:[C5H9O3]+;120.0812:[C5H9O3+2H]+H+;121.0848:[C4H9NO3+H]+H+;123.0669:[C7H10NO-H]+;128.0589:[C6H12NO2-2H]+;130.0654:[C6H11O3-H]+;131.0498:[C5H8NO3]+H+;133.0518:[C5H10O4-H]+;135.0541:[C5H10O4]+H+;146.0965:[C7H12O3+H]+H+;148.0754:[C6H11O4]+H+;150.0778:[C5H11NO4]+H+;151.0803:[C5H11NO4+H]+H+;162.0782:[C6H12NO4]+;174.0891:[C8H15O4-H]+;191.1191:[C8H16NO4]+H+ UHFFFAOYSA SLLDHXKXDFLVPF 312.08441811067564 44.0497_12.5;69.0704_23.7;79.0561_10.7;82.0405_15.7;91.0537_72.4;102.0925_15.0;103.0547_69.9;105.0457_17.0;117.057_10.0;120.0812_374.6;121.0848_42.5;123.0669_32.5;128.0589_27.5;130.0654_18.5;131.0498_14.0;133.0518_37.5;135.0541_25.0;146.0965_64.9;148.0754_13.5;150.0778_999.0;151.0803_87.4;162.0782_59.9;174.0891_10.2;191.1191_20.7 24 39 374 374_CNP0131976 1.0 0.7095192477118194 InChI=1S/C13H17N2O/c1-10-7-12-11(13(8-10)16-2)9-14-5-3-4-6-15(12)14/h7-9H,3-6H2,1-2H3/q+1 1818.0;1834.0;2550.0;1324.0;1785.0;2650.0;2038.0;1224.0;1686.0;1786.0;1834.0;1573.0;2081.0;1981.0;2081.0;1224.0;1934.0;1070.0;2038.0;1834.0;1675.0;1584.0;1684.0;610.0;753.0;753.0 2 44.0497:[C]([C])[n+];79.0301:[c]1[c]n[n+]c1[c];79.0561:[c]([C])[c][c][c][c];82.0405:[c]([C])[c][c]O[C];91.0537:c1([C])[c][c][c][c][c]1;93.071:c([C])([c][c][c][c])[c];94.0398:[c]([c][n])c([c])O[C];96.0565:c([C])([c])[c][c]O[C];103.0547:c1([C])[c][c]c([c])[c][c]1;104.0589:c1([C])[c][c]c([c])[c][c]1;105.0457:[c]([C])[c]c1[c][c]n[n+]1;106.0408:[c]1[c][c][c]c([c]1)O[C];108.0436:[c]([c]n[C])c([c])O[C];109.0519:[c]([c]n[C])c([c])O[C];120.0812:[C]([C])[C][n+][c][c]c([C])[c];121.0848:[C]1[C][C]n2[c][c][c][n+]2[C]1;123.0669:c1([c]n[n+]c1[c])[c]O[C];131.0498:c1([C])[c]c2c([c]n[n+]2)[c][c]1;133.0518:[c]([C])[c]c([c]c([c])[n+])O[C];135.0541:c1([c]n[n+]c1[c])c([c])O[C];148.0754:c1([C])[c][c]c([c][n])c([c]1)O[C];150.0778:[C]1[C][C]n2[c]c([c][n+]2[C]1)[c][O];151.0803:[C]1[C][C]n2[c]c([c][n+]2[C]1)[c][O];162.0782:c1([C])[c]c2c([c]n[n+]2)c([c]1)O[C];174.0891:c1([C])[c]c2c([c]n([C])[n+]2)c([c]1)O[C];191.1191:[C]([C])[n+]1c2[c]c([C])[c]c(c2[c]n1)O[C] 217.13353958409 CNP0080055 C13H17N2O+ 44.0497:[C2H4N+H]+H+;79.0301:[C4H2N2]+H+;79.0561:[C6H5+H]+H+;82.0405:[C5H7O-H]+;91.0537:[C7H4+2H]+H+;93.071:[C7H6+2H]+H+;94.0398:[C5H5NO-H]+;96.0565:[C6H8O]+;103.0547:[C8H5+H]+H+;104.0589:[C8H5+2H]+H+;105.0457:[C6H5N2]+;106.0408:[C7H5O]+H+;108.0436:[C6H7NO-H]+;109.0519:[C6H7NO]+;120.0812:[C8H11N-H]+;121.0848:[C7H9N2]+;123.0669:[C6H5N2O+H]+H+;131.0498:[C8H5N2+H]+H+;133.0518:[C8H8NO-H]+;135.0541:[C7H6N2O]+H+;148.0754:[C9H9NO]+H+;150.0778:[C8H9N2O]+H+;151.0803:[C8H9N2O+H]+H+;162.0782:[C9H9N2O]+H+;174.0891:[C10H11N2O-H]+;191.1191:[C11H13N2O+H]+H+ UHFFFAOYSA JSHCZILBYOPDBD 221.42990156046747 44.0497_12.5;79.0301_10.0;79.0561_10.7;82.0405_15.7;91.0537_72.4;93.071_15.5;94.0398_13.5;96.0565_19.0;103.0547_69.9;104.0589_12.0;105.0457_17.0;106.0408_10.5;108.0436_57.4;109.0519_30.0;120.0812_374.6;121.0848_42.5;123.0669_32.5;131.0498_14.0;133.0518_37.5;135.0541_25.0;148.0754_13.5;150.0778_999.0;151.0803_87.4;162.0782_59.9;174.0891_10.2;191.1191_20.7 26 39 374 374_CNP0080055 0.0064058823059644065 0.6364643532799722 InChI=1S/C11H15N5/c1-2-4-8-15(7-3-1)10-5-6-11-12-13-14-16(11)9-10/h5-6,9H,1-4,7-8H2 1514.0;1058.0;753.0;1714.0;2020.0;2042.0;653.0;2082.0;753.0;753.0;2042.0;2242.0;1123.0;1224.0;1324.0;2021.0;1818.0;1714.0;1514.0;710.0 2 44.0497:[C]([C])[N];69.0704:[C]([C][C])[C][C];79.0301:[c]([c])c([n])n[c];82.0405:[c]([c])[c]nn[n];94.0398:[c]([c])c([n])n([c])[n];96.0565:[c]([c])c([n])n([c])[n];106.0408:[c]1[c][c][c]n(c1[n])[n];108.0436:[c]([c])c1nnnn1[c];109.0519:[c]([c])c1nnnn1[c];120.0812:[C]([C])[C]N([C])c([c][c])[c];121.0848:[c]1[c]c([c]n[c]1)N([C])[C];131.0498:[c]1[c]c([c]nc1[n])N([C])[C];133.0518:[c]1[c]c([c]nc1[n])N([C])[C];135.0541:[c]1[c]c([c]n2c1nnn2)[N];148.0754:[c]1[c]c([c]nc1[n])N([C][C])[C];150.0778:[c]1[c]c([c]n(c1[n])[n])N([C])[C];151.0803:[C]([C])N([C])[c][c]n1[c]nnn1;162.0782:[c]1[c]c([c]n2c1nnn2)[N][C][C];174.0891:[C]([C])[C][N]c1[c][c]c2nnnn2[c]1;191.1191:[C]([C])[C][C][N]c1[c][c]c2nnnn2[c]1 217.13274548 CNP0294600 C11H15N5 44.0497:[C2H4N+H]+H+;69.0704:[C5H10-H]+;79.0301:[C4H3N2]+;82.0405:[C3H2N3+H]+H+;94.0398:[C4H3N3]+H+;96.0565:[C4H3N3+2H]+H+;106.0408:[C5H3N3]+H+;108.0436:[C4H3N4]+H+;109.0519:[C4H3N4+H]+H+;120.0812:[C8H11N-H]+;121.0848:[C7H7N2+H]+H+;131.0498:[C7H7N3-2H]+;133.0518:[C7H7N3]+;135.0541:[C5H3N5+H]+H+;148.0754:[C8H9N3]+H+;150.0778:[C7H7N4+2H]+H+;151.0803:[C6H7N5+H]+H+;162.0782:[C7H7N5]+H+;174.0891:[C8H9N5-H]+;191.1191:[C9H11N5+H]+H+ UHFFFAOYSA WIRKSUFUJLZROI 198.6306073415676 44.0497_12.5;69.0704_23.7;79.0301_10.0;82.0405_15.7;94.0398_13.5;96.0565_19.0;106.0408_10.5;108.0436_57.4;109.0519_30.0;120.0812_374.6;121.0848_42.5;131.0498_14.0;133.0518_37.5;135.0541_25.0;148.0754_13.5;150.0778_999.0;151.0803_87.4;162.0782_59.9;174.0891_10.2;191.1191_20.7 20 39 374 374_CNP0294600 0.006084733667315196 0.5502961213642 InChI=1S/C13H16N2O/c1-2-13(12-14-7-8-15-12)9-10-5-3-4-6-11(10)16-13/h3-6H,2,7-9H2,1H3,(H,14,15)/p+1 610.0;1158.0;1572.0;1572.0;1920.0;1058.0;2032.0;610.0;710.0;708.0;808.0;1572.0;708.0;1834.0;796.0;2034.0;1672.0 2 44.0497:[C]([C])[N];79.0561:[c]([c][c][c][C])[c];82.0405:[c]([c])c([c][C])[O];91.0537:[c]1[c][c]c([C])[c][c]1;94.0398:[c]1[c][c][c]c([c]1)[O];96.0565:[C]([C])[C]1[C][c][c]O1;106.0408:[c]1[c][c]c([C])c([c]1)[O];123.0669:[C]([C])C1([C][c][c]O1)[C]=[N+];131.0498:[c]1[c][c]c2[C][C]([C])Oc2[c]1;133.0518:[C]([C])C1([C]c([c])[c]O1)[C]=[N+];135.0541:[C]1[C][N+]=C([C]2[C][c][c]O2)[N]1;148.0754:[c]1[c][c]c2[C][C]([C]=[N+])Oc2[c]1;150.0778:[C]1[C][N+]=C(C2([C])[C][c][c]O2)[N]1;151.0803:[C]1[C][N+]=C(C2([C])[C][c][c]O2)[N]1;162.0782:[c]1[c][c]c2[C][C](C(=[N+])[N])Oc2[c]1;174.0891:[C]([C])C1([C]c2[c][c][c][c]c2O1)[C]=[N+];191.1191:[C]([C])C1([C]c2[c][c][c][c]c2O1)C(=[N+])[N] 217.13353958409 CNP0180007 C13H17N2O+ 44.0497:[C2H5N]+H+;79.0561:[C6H6]+H+;82.0405:[C5H4O+H]+H+;91.0537:[C7H6]+H+;94.0398:[C6H4O+H]+H+;96.0565:[C6H7O]+H+;106.0408:[C7H6O]+;123.0669:[C7H8NO]+H+;131.0498:[C9H8O-H]+;133.0518:[C8H9NO-2H]+;135.0541:[C7H8N2O-H]+;148.0754:[C9H7NO+2H]+H+;150.0778:[C8H10N2O]+;151.0803:[C8H10N2O]+H+;162.0782:[C9H8N2O+H]+H+;174.0891:[C11H12NO]+;191.1191:[C11H13N2O+H]+H+ UHFFFAOYSA RATZLMXRALDSJW 171.7388448245081 44.0497_12.5;79.0561_10.7;82.0405_15.7;91.0537_72.4;94.0398_13.5;96.0565_19.0;106.0408_10.5;123.0669_32.5;131.0498_14.0;133.0518_37.5;135.0541_25.0;148.0754_13.5;150.0778_999.0;151.0803_87.4;162.0782_59.9;174.0891_10.2;191.1191_20.7 17 39 374 374_CNP0180007 0.005759785808425444 0.3466154407746677 InChI=1S/C10H19NO4/c1-6-10(11-7(2)12)8(13-3)5-9(14-4)15-6/h6,8-10H,5H2,1-4H3,(H,11,12) 1256.0;808.0;808.0;808.0;1268.0;796.0;1113.0;1213.0;1244.0;1168.0;696.0 2 102.0925:[C]([C])[C][C]([C])O[C];103.0547:[C]([C]O[C])N=[C][O];105.0457:[C]([C][C](O[C])[O])[O];109.0519:[C]([C])=N[C][C]([C])O[C];117.057:[C]([C][C](O[C])[O])O[C];120.0812:[C]([C][C](O[C])[O])O[C];123.0669:[C]([C])[C]([C]O[C])N=[C][C];128.0589:C([C])(=N[C][C]([C])O[C])[O];130.0654:[C]([C][C](O[C])[O])([C])O[C];146.0965:[C]([C])O[C]([C][C]O[C])O[C];191.1191:C([C])(=N[C][C]([C][C](O[C])[O])O[C])[O] 217.131408088 CNP0256206 C10H19NO4 102.0925:[C6H11O+2H]+H+;103.0547:[C4H6NO2+2H]+H+;105.0457:[C4H7O3+H]+H+;109.0519:[C6H9NO-2H]+;117.057:[C5H10O3-H]+;120.0812:[C5H10O3+H]+H+;123.0669:[C7H11NO-2H]+;128.0589:[C6H11NO2-H]+;130.0654:[C6H11O3-H]+;146.0965:[C7H14O3]+;191.1191:[C8H15NO4+H]+H+ UHFFFAOYSA ZLKWMOWLCYLBCC 108.17327814233757 102.0925_15.0;103.0547_69.9;105.0457_17.0;109.0519_30.0;117.057_10.0;120.0812_374.6;123.0669_32.5;128.0589_27.5;130.0654_18.5;146.0965_64.9;191.1191_20.7 11 39 374 374_CNP0256206 0.004964241682685779 0.346347993090786 InChI=1S/C10H19NO4/c1-9(12)11-3-4-14-8-10(7-11)15-6-5-13-2/h10H,3-8H2,1-2H3 1070.0;808.0;808.0;1125.0;765.0;708.0;1113.0;1025.0;865.0;765.0;1168.0;653.0 2 44.0497:[C][C][N];82.0405:[C]([C])O[C]([C])[C];102.0925:[C]1[C][N][C][C][C]O1;103.0547:[C]([C][N]C([C])=O)[O];105.0457:[C]([C][O])O[C][C][O];117.057:[C]([C]O[C])O[C][C][O];120.0812:[C]([C]O[C])O[C][C][O];128.0589:[C]1[C]N([C][C][C]O1)[C]=O;130.0654:[C]([C][O])O[C]([C])[C]O[C];131.0498:C([C])([N][C][C]([C][O])[O])=O;146.0965:[C]([C]O[C])O[C]([C])[C]O[C];191.1191:[C]([C]O[C])O[C]([C][N]C([C])=O)[C][O] 217.131408088 CNP0015334 C10H19NO4 44.0497:[C2H4N+H]+H+;82.0405:[C5H7O-H]+;102.0925:[C5H9NO+2H]+H+;103.0547:[C4H7NO2+H]+H+;105.0457:[C4H7O3+H]+H+;117.057:[C5H10O3-H]+;120.0812:[C5H10O3+H]+H+;128.0589:[C6H9NO2]+H+;130.0654:[C6H11O3-H]+;131.0498:[C5H8NO3]+H+;146.0965:[C7H14O3]+;191.1191:[C8H15NO4+H]+H+ UHFFFAOYSA GMMUXXOZVHKAQS 108.08981188753826 44.0497_12.5;82.0405_15.7;102.0925_15.0;103.0547_69.9;105.0457_17.0;117.057_10.0;120.0812_374.6;128.0589_27.5;130.0654_18.5;131.0498_14.0;146.0965_64.9;191.1191_20.7 12 39 374 374_CNP0015334 0.004846687322002002 0.2062910996412975 InChI=1S/C10H19NO4/c1-5(2)7(12)10(14)15-8(6(3)4)9(11)13/h5-8,12H,1-4H3,(H2,11,13) 360.0;896.0;920.0;908.0;696.0;796.0;460.0;808.0;908.0 2 82.0405:[C]([C])([C])[C][C]=O;102.0925:[C]([C])([C])[C]C(=[N])[O];103.0547:[C]([C])[C](C(=[N])[O])[O];105.0457:[C]([C])[C](C(=O)[O])[O];117.057:[C]([C])([C])[C](C(=O)[O])[O];128.0589:[C]([C])([C])[C]([C]=[N])O[C]=O;130.0654:[C]([C])([C])[C]OC([C][O])=O;131.0498:[C]([C])[C](C(=[N])[O])O[C]=O;162.0782:[C]([C])[C](C(=O)O[C]C(=[N])[O])[O] 217.131408088 CNP0073685 C10H19NO4 82.0405:[C5H8O-2H]+;102.0925:[C5H10NO+H]+H+;103.0547:[C4H7NO2+H]+H+;105.0457:[C4H6O3+2H]+H+;117.057:[C5H9O3]+;128.0589:[C6H7NO2+2H]+H+;130.0654:[C6H10O3]+;131.0498:[C5H7NO3+H]+H+;162.0782:[C6H9NO4+2H]+H+ UHFFFAOYSA AFQXBFSUWNVPRZ 64.38023779296574 82.0405_15.7;102.0925_15.0;103.0547_69.9;105.0457_17.0;117.057_10.0;128.0589_27.5;130.0654_18.5;131.0498_14.0;162.0782_59.9 9 39 374 374_CNP0073685 0.0042834388466447245 0.1934739848126988 InChI=1S/C10H19NO4/c1-8(12)10(14)15-7-5-3-4-6-11-9(2)13/h8,12H,3-7H2,1-2H3,(H,11,13) 1061.0;765.0;348.0;808.0;448.0;448.0;448.0;348.0 2 44.0497:[C]([C])[N];69.0704:[C]([C][C][C])[C];102.0925:[C]([C])[C]N=C([C])[O];105.0457:[C]([C])(C(=O)O[C])[O];117.057:[C]([C])OC([C]([C])[O])=O;128.0589:[C]([C][C][C][O])[C]N=[C][O];130.0654:[C]([C])[C]OC([C]([C])[O])=O;146.0965:[C][C][C][C]OC([C]([C])[O])=O 217.131408088 CNP0355312 C10H19NO4 44.0497:[C2H4N+H]+H+;69.0704:[C5H10-H]+;102.0925:[C5H10NO+H]+H+;105.0457:[C4H7O3+H]+H+;117.057:[C5H9O3]+;128.0589:[C6H11NO2-H]+;130.0654:[C6H11O3-H]+;146.0965:[C7H13O3]+H+ UHFFFAOYSA OWGSCFXHUSTPCK 60.3802159698248 44.0497_12.5;69.0704_23.7;102.0925_15.0;105.0457_17.0;117.057_10.0;128.0589_27.5;130.0654_18.5;146.0965_64.9 8 39 374 374_CNP0355312 0.0043999264773930515 0.1839415236657413 InChI=1S/C10H19NO4/c1-5-7(8(12)13)6-11-9(14)15-10(2,3)4/h7H,5-6H2,1-4H3,(H,11,14)(H,12,13) 460.0;765.0;1173.0;720.0;808.0;908.0;753.0 2 82.0405:[C]([C])[C]([C])[C]=O;94.0398:[C]([C])[C]([C][N])[C]=O;102.0925:[C]([C])[C][C]N=[C][O];103.0547:[C]([C])([C])OC(=[N])[O];128.0589:[C]([C])[C]([C]N=[C][O])[C]=O;131.0498:[C]([C])([C]N=[C][O])C(=O)[O];162.0782:[C]([C])[C]([C]N=C([O])[O])C(=O)[O] 217.131408088 CNP0061729 C10H19NO4 82.0405:[C5H7O-H]+;94.0398:[C5H6NO-2H]+;102.0925:[C5H9NO+2H]+H+;103.0547:[C4H7NO2+H]+H+;128.0589:[C6H9NO2]+H+;131.0498:[C5H7NO3+H]+H+;162.0782:[C6H10NO4+H]+H+ UHFFFAOYSA NEIGWFMADWPGEL 57.40528337961394 82.0405_15.7;94.0398_13.5;102.0925_15.0;103.0547_69.9;128.0589_27.5;131.0498_14.0;162.0782_59.9 7 39 374 374_CNP0061729 0.004277294354339745 0.17640545728693 InChI=1S/C10H19NO4/c1-6(2)7(8(12)13)11-9(14)15-10(3,4)5/h6-7H,1-5H3,(H,11,14)(H,12,13) 460.0;765.0;696.0;808.0;908.0;753.0 2 82.0405:[C]([C])([C])[C][C]=O;102.0925:[C]([C])([C])[C]N=[C][O];103.0547:[C]([C])([C])OC(=[N])[O];128.0589:C([C])([C])([C])OC(=N[C])[O];131.0498:[C]([C])[C](C(=O)[O])N=[C][O];162.0782:[C]([C])([C])[C](C(=O)[O])N=C([O])[O] 217.131408088 CNP0051590 C10H19NO4 82.0405:[C5H7O-H]+;102.0925:[C5H9NO+2H]+H+;103.0547:[C4H7NO2+H]+H+;128.0589:[C6H10NO2]+;131.0498:[C5H7NO3+H]+H+;162.0782:[C6H10NO4+H]+H+ UHFFFAOYSA SZXBQTSZISFIAO 55.0533944889392 82.0405_15.7;102.0925_15.0;103.0547_69.9;128.0589_27.5;131.0498_14.0;162.0782_59.9 6 39 374 374_CNP0051590 0.004275540821553827 0.17640545728693 InChI=1S/C10H19NO4/c1-5-6-7(8(12)13)11-9(14)15-10(2,3)4/h7H,5-6H2,1-4H3,(H,11,14)(H,12,13) 460.0;765.0;696.0;808.0;908.0;753.0 2 82.0405:[C]([C])[C][C][C]=O;102.0925:[C]([C])[C][C]N=[C][O];103.0547:[C]([C])([C])OC(=[N])[O];128.0589:C([C])([C])([C])OC(=N[C])[O];131.0498:[C]([C])[C](C(=O)[O])N=[C][O];162.0782:[C]([C])[C][C](C(=O)[O])N=C([O])[O] 217.131408088 CNP0144154 C10H19NO4 82.0405:[C5H7O-H]+;102.0925:[C5H9NO+2H]+H+;103.0547:[C4H7NO2+H]+H+;128.0589:[C6H10NO2]+;131.0498:[C5H7NO3+H]+H+;162.0782:[C6H10NO4+H]+H+ UHFFFAOYSA INWOAUUPYIXDHN 55.0533944889392 82.0405_15.7;102.0925_15.0;103.0547_69.9;128.0589_27.5;131.0498_14.0;162.0782_59.9 6 39 374 374_CNP0144154 0.004313038541634362 0.1601846039289181 InChI=1S/C10H19NO4/c1-5(2)7(10(14)15)11-9(13)8(12)6(3)4/h5-8,12H,1-4H3,(H,11,13)(H,14,15) 896.0;765.0;696.0;1173.0;796.0;1556.0;753.0 2 82.0405:[C]([C])([C])[C][C]=O;94.0398:[C]([C])([C])[C]([C]=O)[N];102.0925:[C]([C])([C])[C]([C][O])[N];103.0547:[C]([C])[C](C(=[N])[O])[O];128.0589:[C]([C])([C])[C](C(=N[C])[O])[O];131.0498:[C]([C])[C](C(=O)[O])N=[C][O];162.0782:[C]([C])[C](C(=O)[O])N=C([C][O])[O] 217.131408088 CNP0147044 C10H19NO4 82.0405:[C5H7O-H]+;94.0398:[C5H6NO-2H]+;102.0925:[C5H9NO+2H]+H+;103.0547:[C4H7NO2+H]+H+;128.0589:[C6H10NO2]+;131.0498:[C5H7NO3+H]+H+;162.0782:[C6H9NO4+2H]+H+ UHFFFAOYSA AMBDHXBXGARDLW 49.99111890744547 82.0405_15.7;94.0398_13.5;102.0925_15.0;103.0547_69.9;128.0589_27.5;131.0498_14.0;162.0782_59.9 7 39 374 374_CNP0147044 0.004736599540670714 0.1297505382718863 InChI=1S/C10H19NO4/c1-5-14-9(12)7(3)11-8(4)10(13)15-6-2/h7-8,11H,5-6H2,1-4H3 653.0;920.0;720.0;908.0;753.0 2 44.0497:[C]([C])[N];102.0925:[C]([C])[N][C]([C])[C]=O;103.0547:[C]([C])(C(=O)O[C])[N];128.0589:[C]([C])([C]=O)[N][C]([C])[C]=O;162.0782:[C]([C])(C(=O)[O])[N][C]([C])C(=O)[O] 217.131408088 CNP0017592 C10H19NO4 44.0497:[C2H5N]+H+;102.0925:[C5H9NO+2H]+H+;103.0547:[C4H7NO2+H]+H+;128.0589:[C6H9NO2]+H+;162.0782:[C6H9NO4+2H]+H+ UHFFFAOYSA AYAHWQXUCZEGLE 40.49312123612858 44.0497_12.5;102.0925_15.0;103.0547_69.9;128.0589_27.5;162.0782_59.9 5 39 374 374_CNP0017592 0.003956322576981406 0.0619979522839791 InChI=1S/C10H19NO4/c1-5-10(14)15-8(6-9(12)13)7-11(2,3)4/h8H,5-7H2,1-4H3 610.0;765.0;808.0;708.0 2 44.0497:[N+]([C])[C];102.0925:[C]([C][N+]([C])([C])[C])[O];128.0589:[C]([C]C(=O)[O-])[C][N+]([C])[C];130.0654:[C]([C])C(=O)O[C][C][C]=O 217.131408088 CNP0082874 C10H19NO4 44.0497:[C2H6N]+;102.0925:[C5H12NO]+;128.0589:[C6H11NO2-H]+;130.0654:[C6H8O3+H]+H+ UHFFFAOYSA UFAHZIUFPNSHSL 19.348594862599068 44.0497_12.5;102.0925_15.0;128.0589_27.5;130.0654_18.5 4 39 374 374_CNP0082874 0.003693773215675467 1.0 InChI=1S/C15H13N5/c16-15-18-8-6-12(20-15)14-13-10(5-7-17-14)9-3-1-2-4-11(9)19-13/h1-4,6,8,19H,5,7H2,(H2,16,18,20) 2141.0;348.0;448.0;653.0;753.0;696.0;796.0;1101.0;2142.0;2385.0;2077.0;1834.0;1877.0;1263.0;1263.0 2 91.054:[c][c][c][c][c][C][C];94.0401:[c]1[c][c]nc(=[N])n1;96.0559:[c]1[c][c]nc(=[N])n1;121.0512:[c]1[c]c([C]=[N])nc(=[N])n1;122.0587:[c]1[c]c([C]=[N])nc(=[N])n1;135.0545:[c]1[c]c([C]=N[C])nc(=[N])n1;136.0647:[c]1[c]c([C]=N[C])nc(=[N])n1;140.0275:[c]1[c][c]c2[c]c([C]=[N])nc2[c]1;148.0612:[c]1[c]c(C([c][n])=[N])nc(=[N])n1;180.0347:[c]1[c]c([C]c2[c][c]c([c])n2)nc(=[N])n1;181.0417:[C]1[C]c2c([c])[c]nc2C([c]nc=[N])=N1;196.0652:[C]1[C]c2[c][c]nc2C(c([c][c])nc=[N])=N1;197.0674:[c]1[c]c(C(c2[c][c]c([c])n2)=[N])nc(=[N])n1;208.0654:[c]1[c][c]c2[c]c(C(c([c][c][n])[n])=[N])nc2[c]1;209.0697:[c]1[c][c]c2[c]c(C(c([c][c][n])[n])=[N])nc2[c]1 263.117095416 CNP0425330 C15H13N5 91.054:[C7H7]+;94.0401:[C4H4N3]+;96.0559:[C4H4N3+H]+H+;121.0512:[C5H4N4]+H+;122.0587:[C5H4N4+H]+H+;135.0545:[C6H6N4]+H+;136.0647:[C6H6N4+H]+H+;140.0275:[C9H5N2-H]+;148.0612:[C6H5N5]+H+;180.0347:[C10H6N4-2H]+;181.0417:[C10H7N4-2H]+;196.0652:[C11H8N4]+;197.0674:[C10H6N5]+H+;208.0654:[C12H8N4]+;209.0697:[C12H8N4]+H+ UHFFFAOYSA NFXSUBLDOSKHAN 180.8404749941104 91.054_15.8;94.0401_14.7;96.0559_28.9;121.0512_36.8;122.0587_78.9;135.0545_15.0;136.0647_11.3;140.0275_12.1;148.0612_97.3;180.0347_11.3;181.0417_49.9;196.0652_999.0;197.0674_65.7;208.0654_155.1;209.0697_10.8 15 29 502 502_CNP0425330 1.0 0.3275903896105211 InChI=1S/C11H21NO4S/c1-2-4-8(13)10(15)11(16)9(14)5-3-6-12-7-17/h8-11,13-16H,2-6H2,1H3 696.0;696.0;796.0;896.0;796.0;696.0;796.0;808.0 2 121.0512:[C]([C][O])([C]([C][O])[O])[O];122.0587:[C]([C][O])([C]([C][O])[O])[O];123.0667:[C]([C][O])([C]([C][O])[O])[O];133.0384:[C]([C])([C]([C]([C][O])[O])[O])[O];135.0545:[C]([C])([C]([C]([C][O])[O])[O])[O];136.0647:[C]([C])([C]([C]([C][O])[O])[O])[O];140.0275:[C]([C][C]N=C=S)[C][C][O];148.0612:[C]([C])[C]([C]([C]([C][O])[O])[O])[O] 263.119129152 CNP0270019 C11H21NO4S 121.0512:[C4H8O4]+H+;122.0587:[C4H8O4+H]+H+;123.0667:[C4H8O4+2H]+H+;133.0384:[C5H10O4-H]+;135.0545:[C5H10O4]+H+;136.0647:[C5H10O4+H]+H+;140.0275:[C6H7NOS-H]+;148.0612:[C6H12O4]+ UHFFFAOYSA LUEUOZWOQGLQKJ 59.24160166067233 121.0512_36.8;122.0587_78.9;123.0667_71.0;133.0384_24.7;135.0545_15.0;136.0647_11.3;140.0275_12.1;148.0612_97.3 8 29 502 502_CNP0270019 0.12547095531516048 0.2994742813418076 InChI=1S/C11H21NO4S/c1-8(13)10(11(15)16)12-9(14)6-4-2-3-5-7-17/h8,10,13,17H,2-7H2,1H3,(H,12,14)(H,15,16) 448.0;720.0;448.0;808.0;796.0;896.0;908.0 2 69.0692:[C]([C][C])[C][C];91.054:[C]([C])[C][C][S];133.0384:[C]([C][O])(C(=O)[O])N=[C][O];134.0453:[C]([C][O])(C(=O)[O])N=[C][O];140.0275:[C]([C])[C](C(=O)[O])N=C([C])[O];148.0612:[C]([C])([C](C(=O)[O])N=[C][O])[O];198.0618:[C]([C][C][C][C]=N[C]C(=O)[O])[C][C][S] 263.119129152 CNP0186456 C11H21NO4S 69.0692:[C5H10-H]+;91.054:[C4H9S+H]+H+;133.0384:[C4H5NO4+H]+H+;134.0453:[C4H5NO4+2H]+H+;140.0275:[C6H8NO3-2H]+;148.0612:[C5H8NO4+H]+H+;198.0618:[C9H13NO2S-H]+ UHFFFAOYSA MZUIODFZFFPDDR 54.15707128637235 69.0692_21.3;91.054_15.8;133.0384_24.7;134.0453_10.5;140.0275_12.1;148.0612_97.3;198.0618_44.7 7 29 502 502_CNP0186456 0.11984471083451598 1.0 InChI=1S/C18H28O3/c1-3-4-5-6-7-8-9-10-11-12-15-13-16(19)14-17(21-2)18(15)20/h13-14H,3-12H2,1-2H3 448.0;348.0;1244.0;908.0;1244.0;808.0;808.0;1044.0 2 93.0702:[C]([C])[C][C][C][C]=[C];102.9702:[C]1=[C]C([C]=[C]C1=O)=O;107.0479:[C]([C])[C][C]C(=[C])[C]=O;120.9818:[C]1=[C]C([C]=C(C1=O)[O])=O;149.023:[C]([C])C1=[C]C([C]=C(C1=O)[O])=O;165.0926:[C]([C])[C][C][C][C]C(=[C][C]=O)[C]=O;209.1184:[C]([C])[C][C][C]C1=[C]C([C]=C(C1=O)O[C])=O;221.1176:[C]([C])[C][C][C][C]C1=[C]C([C]=C(C1=O)O[C])=O 292.203844756 CNP0330036 C18H28O3 93.0702:[C7H11-2H]+;102.9702:[C6HO2-2H]+;107.0479:[C7H9O-2H]+;120.9818:[C6H2O3-H]+;149.023:[C8H6O3-H]+;165.0926:[C10H13O2]+;209.1184:[C12H15O3+H]+H+;221.1176:[C13H17O3]+ UHFFFAOYSA LRYVDYNQYBMNJP 180.2555066169645 93.0702_126.1;102.9702_126.1;107.0479_138.0;120.9818_128.4;149.023_999.0;165.0926_135.6;209.1184_111.8;221.1176_140.3 8 24 1138 1138_CNP0330036 1.0 0.94277682457466 InChI=1S/C18H28O3/c1-2-3-4-5-6-7-8-10-14-13-17(20)15-11-9-12-16(19)18(15)21-14/h13,16,19H,2-12H2,1H3 448.0;1604.0;348.0;1868.0;1256.0;1068.0;1244.0;1244.0;1044.0 2 87.0438:[c]([C])c([C][O])o;89.0592:[C]([C])[C]([c]o)[O];93.0702:[C]([C])[C][C][C][c][c];107.0479:[C]1[C][C][C][c]c1c=O;120.9818:[c]1[c]c([c]c([C][O])o1)=O;149.023:[C]([C])c1[c]c([c]c([C][O])o1)=O;165.0926:[C]([C])c([c])oc1[c][C][C][C][C]1[O];209.1184:[C]([C])[C]c1[c]c(c2[C][C][C][C](c2o1)[O])=O;221.1176:[C]([C])[C][C]c1[c]c(c2[C][C][C][C](c2o1)[O])=O 292.203844756 CNP0144924 C18H28O3 87.0438:[C4H4O2+2H]+H+;89.0592:[C4H6O2+2H]+H+;93.0702:[C7H11-2H]+;107.0479:[C7H6O]+H+;120.9818:[C6H3O3-2H]+;149.023:[C8H7O3-2H]+;165.0926:[C10H13O2]+;209.1184:[C12H15O3+H]+H+;221.1176:[C13H17O3]+ UHFFFAOYSA UCVKCMREOJPPIO 169.94071414043844 87.0438_138.0;89.0592_95.1;93.0702_126.1;107.0479_138.0;120.9818_128.4;149.023_999.0;165.0926_135.6;209.1184_111.8;221.1176_140.3 9 24 1138 1138_CNP0144924 0.003091568109925141 0.8879238588061659 InChI=1S/C18H28O3/c1-4-5-6-7-8-9-15-16(19)12-14(11-10-13(2)3)17(20)18(15)21/h10,12,19-21H,4-9,11H2,1-3H3 448.0;1772.0;348.0;1684.0;1324.0;1672.0;1160.0;1572.0 2 87.0438:c([C])([c][O])[c][O];91.0534:[C]([C]=C([C])[C])[c][c];93.0702:[C]([C]=C([C])[C])[c][c];107.0479:[C]([C]=[C][C])c([c])[c][O];149.023:[C]([C])c1[c]c([c]c(c1[O])[O])[O];165.0926:[C]([C]=C([C])[C])[c]c(c([c][C])[O])[O];209.1184:[C]([C]=C([C])[C])c1[c]c(c([C])c(c1[O])[O])[O];221.1176:[C]([C])c1c([c]c([C][C]=C([C])[C])c(c1[O])[O])[O] 292.203844756 CNP0395393 C18H28O3 87.0438:[C4H4O2+2H]+H+;91.0534:[C7H8-H]+;93.0702:[C7H10-H]+;107.0479:[C7H8O-H]+;149.023:[C8H7O3-2H]+;165.0926:[C10H13O2]+;209.1184:[C12H15O3+H]+H+;221.1176:[C13H17O3]+ UHFFFAOYSA NNZZRIZSRDTULJ 160.05316500639552 87.0438_138.0;91.0534_171.3;93.0702_126.1;107.0479_138.0;149.023_999.0;165.0926_135.6;209.1184_111.8;221.1176_140.3 8 24 1138 1138_CNP0395393 0.0029906038621021185 0.8314993780601625 InChI=1S/C18H28O3/c1-5-7-8-10-13(3)11-12-16-15(9-6-2)17(19)14(4)18(20)21-16/h11,19H,5-10,12H2,1-4H3 896.0;1651.0;348.0;1520.0;1320.0;1160.0;808.0 2 87.0438:c([C])([c][O])[c]o;91.0534:[C]([C])[C][c][c][c][C];93.0702:[C]([C])[C][c][c][c][C];149.023:[C]([C])c1[c]c(c([C])c(=O)o1)[O];165.0926:[C]([C])[C]c1c([C])oc(c([C])[c]1)=O;209.1184:[C]([C])c1c([C][C]=[C][C])oc(c([C])c1[O])=O;221.1176:[C]([C])[C]c1c([C][C]=[C][C])oc(c([C])c1[O])=O 292.203844756 CNP0272899 C18H28O3 87.0438:[C4H4O2+2H]+H+;91.0534:[C7H9-2H]+;93.0702:[C7H9]+;149.023:[C8H7O3-2H]+;165.0926:[C10H11O2+H]+H+;209.1184:[C12H14O3+2H]+H+;221.1176:[C13H17O3]+ UHFFFAOYSA MIXQIMNQZANDMA 149.8823416439255 87.0438_138.0;91.0534_171.3;93.0702_126.1;149.023_999.0;165.0926_135.6;209.1184_111.8;221.1176_140.3 7 24 1138 1138_CNP0272899 0.0029028549575600294 0.7864641333204888 InChI=1S/C18H28O3/c1-2-3-4-5-6-7-8-11-14-17(19)15-12-9-10-13-16-18(20)21/h17,19H,2-6,9-10,12-13,15-16H2,1H3,(H,20,21) 448.0;348.0;348.0;448.0;696.0;796.0;696.0;708.0 2 87.0438:[C]([C])[C]C(=O)[O];89.0592:[C]([C])[C]C(=O)[O];91.0534:[C]([C])[C]C#CC#[C];93.0702:[C]([C])[C][C][C]C#[C];107.0479:[C]([C])C#CC#C[C][O];165.0926:[C]([C][C][C][C]C#[C])[C][C]C(=O)[O];209.1184:C(#[C])C#C[C]([C][C][C][C][C][C]C(=O)[O])[O];221.1176:C([C])#CC#C[C]([C][C][C][C][C][C]C(=O)[O])[O] 292.203844756 CNP0175607 C18H28O3 87.0438:[C4H7O2]+;89.0592:[C4H7O2+H]+H+;91.0534:[C7H6]+H+;93.0702:[C7H10-H]+;107.0479:[C7H6O]+H+;165.0926:[C10H13O2]+;209.1184:[C12H15O3+H]+H+;221.1176:[C13H17O3]+ UHFFFAOYSA PAJZUMALTGAWTA 141.76449078775664 87.0438_138.0;89.0592_95.1;91.0534_171.3;93.0702_126.1;107.0479_138.0;165.0926_135.6;209.1184_111.8;221.1176_140.3 8 24 1138 1138_CNP0175607 0.002972884707401484 0.7623329875781347 InChI=1S/C18H28O3/c1-2-3-4-5-6-7-8-9-10-11-14-17(19)15-12-13-16-18(20)21/h17,19H,2-8,12-13,15-16H2,1H3,(H,20,21) 448.0;348.0;348.0;448.0;696.0;796.0;696.0;1191.0 2 87.0438:[C]([C])[C]C(=O)[O];89.0592:[C]([C])[C]C(=O)[O];91.0534:[C]([C])[C]C#CC#[C];93.0702:[C]([C])[C][C][C]C#[C];107.0479:[C]([C])C#CC#C[C][O];165.0926:C(#[C])C#C[C]([C][C][C][C][C][O])[O];209.1184:[C]([C])C#CC#C[C]([C][C][C][C]C(=O)[O])[O];221.1176:[C]([C])[C]C#CC#C[C]([C][C][C][C]C(=O)[O])[O] 292.203844756 CNP0400127 C18H28O3 87.0438:[C4H7O2]+;89.0592:[C4H7O2+H]+H+;91.0534:[C7H6]+H+;93.0702:[C7H10-H]+;107.0479:[C7H6O]+H+;165.0926:[C10H11O2+H]+H+;209.1184:[C12H15O3+H]+H+;221.1176:[C13H17O3]+ UHFFFAOYSA APWVQFPFWVNZPF 137.4147188867208 87.0438_138.0;89.0592_95.1;91.0534_171.3;93.0702_126.1;107.0479_138.0;165.0926_135.6;209.1184_111.8;221.1176_140.3 8 24 1138 1138_CNP0400127 0.002922490175189167 0.7619878793100334 InChI=1S/C18H28O3/c1-2-3-4-5-8-11-14-17(19)15-12-9-6-7-10-13-16-18(20)21/h12,15H,2-5,7-8,10-11,13-14,16H2,1H3,(H,20,21) 348.0;448.0;348.0;448.0;796.0;696.0;696.0;1191.0 2 87.0438:[C]([C])[C]C(=O)[O];89.0592:[C]([C])[C]C(=O)[O];91.0534:[C](C#C[C]=[C])[C][C];93.0702:[C](C#C[C]=[C])[C][C];107.0479:C(#[C])[C]=[C]C([C][C])=O;165.0926:[C](C#C[C]=[C][C])[C][C][C]C(=O)[O];209.1184:[C](C#C[C]=[C]C([C][C])=O)[C][C][C]C(=O)[O];221.1176:[C](C#C[C]=[C]C([C][C][C])=O)[C][C][C]C(=O)[O] 292.203844756 CNP0183243 C18H28O3 87.0438:[C4H7O2]+;89.0592:[C4H7O2+H]+H+;91.0534:[C7H8-H]+;93.0702:[C7H8]+H+;107.0479:[C7H6O]+H+;165.0926:[C10H11O2+H]+H+;209.1184:[C12H15O3+H]+H+;221.1176:[C13H17O3]+ UHFFFAOYSA FHISTCNLGBJMKN 137.3525112210165 87.0438_138.0;89.0592_95.1;91.0534_171.3;93.0702_126.1;107.0479_138.0;165.0926_135.6;209.1184_111.8;221.1176_140.3 8 24 1138 1138_CNP0183243 0.003345978396177514 0.7460264835311294 InChI=1S/C18H28O3/c1-2-3-4-5-6-7-10-18(20)21-15-8-9-16-11-13-17(19)14-12-16/h11-14,19H,2-10,15H2,1H3 448.0;696.0;348.0;896.0;808.0;1572.0;348.0;1191.0 2 87.0438:[C]([C])C(=O)O[C];89.0592:[C]([C])C(=O)O[C];91.0534:[c]1[c]c([C])[c][c][c]1;93.0702:[C]([C])c([c][c])[c][c];107.0479:[c]1[c]c([C])[c][c]c1[O];165.0926:[C]([C][C]O[C])c1[c][c]c([c][c]1)[O];209.1184:[C]([C][C]OC([C][C])=O)c1[c][c]c([c][c]1)[O];221.1176:[C]([C])[C]C(=O)O[C][C][C]c1[c][c]c([c][c]1)[O] 292.203844756 CNP0139812 C18H28O3 87.0438:[C4H6O2]+H+;89.0592:[C4H6O2+2H]+H+;91.0534:[C7H5+H]+H+;93.0702:[C7H8]+H+;107.0479:[C7H7O]+;165.0926:[C10H11O2+H]+H+;209.1184:[C12H15O3+H]+H+;221.1176:[C13H17O3]+ UHFFFAOYSA YQYVOHICSWXXAJ 134.4753817385763 87.0438_138.0;89.0592_95.1;91.0534_171.3;93.0702_126.1;107.0479_138.0;165.0926_135.6;209.1184_111.8;221.1176_140.3 8 24 1138 1138_CNP0139812 0.0028231830452891556 0.7214983037184058 InChI=1S/C18H28O3/c1-4-6-8-10-12-14-16(19)18(20)17(21-3)15-13-11-9-7-5-2/h5,16-20H,2,4,6-7,9,11,13,15H2,1,3H3 348.0;796.0;796.0;696.0;348.0;448.0;696.0;808.0 2 87.0438:[C]([C])([C][O])O[C];89.0592:[C]([C])([C][O])O[C];91.0534:[C]([C])[C]C#CC#[C];93.0702:[C]([C])[C]C#CC#[C];107.0479:[C]([C])C#CC#C[C][O];165.0926:[C]([C])[C]C#CC#C[C]([C]([C])[O])[O];209.1184:[C]([C])[C]C#CC#C[C]([C]([C]([C])O[C])[O])[O];221.1176:[C]([C])C#CC#C[C]([C]([C]([C][C][C])O[C])[O])[O] 292.203844756 CNP0339923 C18H28O3 87.0438:[C4H8O2-H]+;89.0592:[C4H8O2]+H+;91.0534:[C7H7]+;93.0702:[C7H7+H]+H+;107.0479:[C7H6O]+H+;165.0926:[C10H11O2+H]+H+;209.1184:[C12H17O3]+;221.1176:[C13H18O3-H]+ UHFFFAOYSA LSMAUQIQTAVNFS 130.0540422600418 87.0438_138.0;89.0592_95.1;91.0534_171.3;93.0702_126.1;107.0479_138.0;165.0926_135.6;209.1184_111.8;221.1176_140.3 8 24 1138 1138_CNP0339923 0.0028183446816457893 0.7178733628550548 InChI=1S/C18H28O3/c1-2-3-4-5-6-10-16(19)11-8-7-9-15-12-13-17(20)18(21)14-15/h12-14,20-21H,2-11H2,1H3 448.0;348.0;1772.0;1572.0;808.0;348.0 2 91.0534:[C][C][C]c([c][c])[c];93.0702:[C][C][C]c([c][c])[c];107.0479:[c]1[c]c([C])[c]c([c]1)[O];165.0926:[C]([C][C]c1[c][c]c(c([c]1)[O])[O])[C];209.1184:[C]([C][C]c1[c][c]c(c([c]1)[O])[O])[C]C([C])=O;221.1176:[C]([C][C]c1[c][c]c(c([c]1)[O])[O])[C]C([C][C])=O 292.203844756 CNP0166484 C18H28O3 91.0534:[C7H9-2H]+;93.0702:[C7H9]+;107.0479:[C7H5O+H]+H+;165.0926:[C10H13O2]+;209.1184:[C12H15O3+H]+H+;221.1176:[C13H17O3]+ UHFFFAOYSA XWKFUHRLLPQKDR 129.4006267082619 91.0534_171.3;93.0702_126.1;107.0479_138.0;165.0926_135.6;209.1184_111.8;221.1176_140.3 6 24 1138 1138_CNP0166484 0.0027303312298864453 0.710338327688145 InChI=1S/C18H28O3/c1-2-3-4-5-6-7-8-11-14-17(19)15-12-9-10-13-16-18(20)21/h6-7,11,14,17,19H,2-5,8,10,13,15-16H2,1H3,(H,20,21) 612.0;348.0;348.0;448.0;796.0;708.0;808.0 2 87.0438:[C]([C])[C]C(=O)[O];89.0592:[C]([C])[C]C(=O)[O];93.0702:[C]([C])[C]=[C][C][C]=[C];107.0479:[C](C#C[C])[C][C][C]=O;165.0926:[C](C#C[C][C][C]=[C])[C][C]C(=O)[O];209.1184:[C]([C])[C]=[C][C]([C]C#C[C][C][C]C(=O)[O])[O];221.1176:[C](=[C])[C][C]=[C][C]([C]C#C[C][C][C]C(=O)[O])[O] 292.203844756 CNP0433566 C18H28O3 87.0438:[C4H7O2]+;89.0592:[C4H7O2+H]+H+;93.0702:[C7H10-H]+;107.0479:[C7H6O]+H+;165.0926:[C10H11O2+H]+H+;209.1184:[C12H16O3]+H+;221.1176:[C13H17O3]+ UHFFFAOYSA RHFWYTUTNZBTBL 128.04239512687394 87.0438_138.0;89.0592_95.1;93.0702_126.1;107.0479_138.0;165.0926_135.6;209.1184_111.8;221.1176_140.3 7 24 1138 1138_CNP0433566 0.0031018418526109815 0.7076240907729923 InChI=1S/C18H28O3/c1-2-3-4-5-6-7-8-9-11-14-17(19)15-12-10-13-16-18(20)21/h6-7,9,11,17,19H,2-5,8,10,13-14,16H2,1H3,(H,20,21) 612.0;348.0;348.0;448.0;796.0;796.0;808.0 2 87.0438:[C]([C])[C]C(=O)[O];89.0592:[C]([C])[C]C(=O)[O];93.0702:[C]([C])[C]=[C][C][C]=[C];107.0479:[C]([C])=[C][C][C](C#[C])[O];165.0926:[C](=[C])[C][C]C#C[C][C][C]C(=O)[O];209.1184:[C]([C])[C]=[C][C][C](C#C[C][C][C]C(=O)[O])[O];221.1176:[C](=[C])[C][C]=[C][C][C](C#C[C][C][C]C(=O)[O])[O] 292.203844756 CNP0111709 C18H28O3 87.0438:[C4H7O2]+;89.0592:[C4H7O2+H]+H+;93.0702:[C7H10-H]+;107.0479:[C7H8O-H]+;165.0926:[C10H11O2+H]+H+;209.1184:[C12H16O3]+H+;221.1176:[C13H17O3]+ UHFFFAOYSA NSMPAJLGSQXBPP 127.55313897665462 87.0438_138.0;89.0592_95.1;93.0702_126.1;107.0479_138.0;165.0926_135.6;209.1184_111.8;221.1176_140.3 7 24 1138 1138_CNP0111709 0.003070984790737959 0.7057165322678107 InChI=1S/C18H28O3/c1-2-3-4-5-6-7-8-11-14-17(19)15-12-9-10-13-16-18(20)21/h17,19H,2-5,9-10,12-16H2,1H3,(H,20,21) 837.0;348.0;348.0;448.0;696.0;896.0;696.0;1397.0 2 87.0438:[C]([C])[C]C(=O)[O];89.0592:[C]([C])[C]C(=O)[O];91.0534:[C]([C])[C]C#CC#[C];93.0702:[C]([C])[C]C#CC#[C];107.0479:C([C])#CC#C[C][C][O];165.0926:[C]([C][C][C][C][C][C])[C][C]C(=O)[O];209.1184:C([C])#C[C][C]([C][C][C][C][C][C]C(=O)[O])[O];221.1176:C(#[C])C#C[C][C]([C][C][C][C][C][C]C(=O)[O])[O] 292.203844756 CNP0391849 C18H28O3 87.0438:[C4H7O2]+;89.0592:[C4H7O2+H]+H+;91.0534:[C7H6]+H+;93.0702:[C7H6+2H]+H+;107.0479:[C7H6O]+H+;165.0926:[C10H15O2-2H]+;209.1184:[C12H17O3]+;221.1176:[C13H17O3]+ UHFFFAOYSA BEXXCDTWFLMRDJ 127.20929105190164 87.0438_138.0;89.0592_95.1;91.0534_171.3;93.0702_126.1;107.0479_138.0;165.0926_135.6;209.1184_111.8;221.1176_140.3 8 24 1138 1138_CNP0391849 0.002840489527214179 0.6985895663263939 InChI=1S/C18H28O3/c1-4-6-7-8-9-10-15-18(21-3)17(20)14-12-11-13-16(19)5-2/h5,16-20H,2,4,6-10,15H2,1,3H3 448.0;796.0;348.0;696.0;448.0;696.0 2 87.0438:[C]([C])([C][O])O[C];89.0592:[C]([C])([C][O])O[C];107.0479:[C](=[C])[C](C#CC#[C])[O];165.0926:[C]([C])[C][C]([C](C#CC#[C])[O])O[C];209.1184:[C](=[C])[C](C#CC#C[C]([C]([C][C])O[C])[O])[O];221.1176:[C](=[C])[C](C#CC#C[C]([C]([C][C][C])O[C])[O])[O] 292.203844756 CNP0109213 C18H28O3 87.0438:[C4H8O2-H]+;89.0592:[C4H8O2]+H+;107.0479:[C7H5O+H]+H+;165.0926:[C10H12O2]+H+;209.1184:[C12H15O3+H]+H+;221.1176:[C13H17O3]+ UHFFFAOYSA LRNWRHRCWTZGNY 125.92461619548968 87.0438_138.0;89.0592_95.1;107.0479_138.0;165.0926_135.6;209.1184_111.8;221.1176_140.3 6 24 1138 1138_CNP0109213 0.0027301434297407183 0.6985895663263939 InChI=1S/C18H28O3/c1-4-6-7-8-12-15-18(21-3)17(20)14-11-9-10-13-16(19)5-2/h5,16-20H,2,4,6-8,12,14-15H2,1,3H3 448.0;796.0;348.0;696.0;448.0;696.0 2 87.0438:[C]([C])([C]O[C])[O];89.0592:[C]([C])([C]O[C])[O];107.0479:[C](=[C])[C](C#CC#[C])[O];165.0926:C(C#C[C][C]([C]([C][C])O[C])[O])#[C];209.1184:[C](=[C])[C](C#CC#C[C][C]([C]([C])O[C])[O])[O];221.1176:[C](=[C])[C](C#CC#C[C][C]([C]([C][C])O[C])[O])[O] 292.203844756 CNP0146603 C18H28O3 87.0438:[C4H8O2-H]+;89.0592:[C4H8O2]+H+;107.0479:[C7H5O+H]+H+;165.0926:[C10H12O2]+H+;209.1184:[C12H15O3+H]+H+;221.1176:[C13H17O3]+ UHFFFAOYSA QSLYECSTHSYXDL 125.92461619548968 87.0438_138.0;89.0592_95.1;107.0479_138.0;165.0926_135.6;209.1184_111.8;221.1176_140.3 6 24 1138 1138_CNP0146603 0.002733445498377843 0.6913536793519544 InChI=1S/C18H28O3/c1-4-5-6-7-8-9-16(19)12-10-15-11-13-17(20-2)18(14-15)21-3/h11,13-14H,4-10,12H2,1-3H3 448.0;1224.0;348.0;808.0;348.0 2 87.0438:[c]([c]O[C])O[C];107.0479:[c]1[c][c][c]c([c]1)O[C];165.0926:[C][C]c1[c][c]c(c([c]1)O[C])O[C];209.1184:[C]([C]c1[c][c]c(c([c]1)O[C])O[C])C([C])=O;221.1176:[C]([C])C([C][C]c1[c][c]c(c([c]1)O[C])O[C])=O 292.203844756 CNP0399688 C18H28O3 87.0438:[C4H6O2]+H+;107.0479:[C7H5O+H]+H+;165.0926:[C10H13O2]+;209.1184:[C12H15O3+H]+H+;221.1176:[C13H17O3]+ UHFFFAOYSA WPGKEQMMTRTWDF 124.62030772308898 87.0438_138.0;107.0479_138.0;165.0926_135.6;209.1184_111.8;221.1176_140.3 5 24 1138 1138_CNP0399688 0.0026840339148888077 0.654397078102252 InChI=1S/C18H28O3/c1-15(2)9-7-5-3-4-6-8-14-21-18(20)16-10-12-17(19)13-11-16/h10-13,15,19H,3-9,14H2,1-2H3 448.0;696.0;348.0;896.0;920.0;1191.0 2 87.0438:[C]([C])[C]O[C]=O;89.0592:[C]([C])[C]O[C]=O;107.0479:[c]1[c]c([c][c][c]1)[C]=O;165.0926:[C]([C])[C]O[C]c1[c][c]c([c][c]1)[O];209.1184:[C]([C])[C][C][C]OC(c1[c][c]c([c][c]1)[O])=O;221.1176:[C]([C][C])[C][C][C]OC(c1[c][c]c([c][c]1)[O])=O 292.203844756 CNP0237595 C18H28O3 87.0438:[C4H6O2]+H+;89.0592:[C4H6O2+2H]+H+;107.0479:[C7H4O+2H]+H+;165.0926:[C10H11O2+H]+H+;209.1184:[C12H15O3+H]+H+;221.1176:[C13H17O3]+ UHFFFAOYSA LNJSVPNNIXQXHB 117.95867684198276 87.0438_138.0;89.0592_95.1;107.0479_138.0;165.0926_135.6;209.1184_111.8;221.1176_140.3 6 24 1138 1138_CNP0237595 0.002631210859233657 0.649982622744729 InChI=1S/C18H28O3/c1-14(2)10-7-5-3-4-6-8-11-15-12-9-13-16(19)17(15)18(20)21/h9,12-14,19H,3-8,10-11H2,1-2H3,(H,20,21) 448.0;348.0;1772.0;1572.0;796.0;1191.0 2 91.0534:[C]([C])[C][c][c][c][c];93.0702:[C]([C])[C][c][c][c][c];107.0479:[c]1[c][c]c([c]c1[C])[O];165.0926:[C]([C])[C]c1[c][c][c]c(c1[C][O])[O];209.1184:[C]([C])[C][C][C]c1[c][c][c]c(c1C(=O)[O])[O];221.1176:[C]([C][C])[C][C][C]c1[c][c][c]c(c1C(=O)[O])[O] 292.203844756 CNP0290622 C18H28O3 91.0534:[C7H9-2H]+;93.0702:[C7H9]+;107.0479:[C7H5O+H]+H+;165.0926:[C10H11O2+H]+H+;209.1184:[C12H15O3+H]+H+;221.1176:[C13H17O3]+ UHFFFAOYSA GTFMLRZLGJZNBV 117.16294695507446 91.0534_171.3;93.0702_126.1;107.0479_138.0;165.0926_135.6;209.1184_111.8;221.1176_140.3 6 24 1138 1138_CNP0290622 0.002590240808138731 0.649982622744729 InChI=1S/C18H28O3/c1-2-3-4-5-6-7-8-9-10-12-15-13-11-14-16(19)17(15)18(20)21/h11,13-14,19H,2-10,12H2,1H3,(H,20,21) 448.0;348.0;1772.0;1572.0;796.0;1191.0 2 91.0534:[C]([C])[C][c][c][c][c];93.0702:[C]([C])[C][c][c][c][c];107.0479:[c]1[c][c]c([c]c1[C])[O];165.0926:[C]([C])[C]c1[c][c][c]c(c1[C][O])[O];209.1184:[C]([C])[C][C][C]c1[c][c][c]c(c1C(=O)[O])[O];221.1176:[C]([C])[C][C][C][C]c1[c][c][c]c(c1C(=O)[O])[O] 292.203844756 CNP0292630 C18H28O3 91.0534:[C7H9-2H]+;93.0702:[C7H9]+;107.0479:[C7H5O+H]+H+;165.0926:[C10H11O2+H]+H+;209.1184:[C12H15O3+H]+H+;221.1176:[C13H17O3]+ UHFFFAOYSA KWYIZCAVXFLWSZ 117.16294695507446 91.0534_171.3;93.0702_126.1;107.0479_138.0;165.0926_135.6;209.1184_111.8;221.1176_140.3 6 24 1138 1138_CNP0292630 0.002590240808138731 0.6345513013382674 InChI=1S/C18H28O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(21-2)18(19)20/h3-4,12-13,17H,5-9,14-16H2,1-2H3,(H,19,20) 348.0;808.0;808.0;1191.0;796.0;696.0;808.0 2 87.0438:[C]([C])[C]C(=O)[O];89.0592:[C]([C])([C][O])O[C];91.0534:[C]([C])[C]C#C[C]=[C];93.0702:[C]([C])[C]C#C[C]=[C];165.0926:C([C])#C[C]=[C][C][C][C][C]C(=O)[O];209.1184:[C]([C])C#C[C]=[C][C][C][C][C](C(=O)[O])O[C];221.1176:[C]([C])[C][C]C#C[C]=[C][C][C][C][C](C(=O)[O])[O] 292.203844756 CNP0428890 C18H28O3 87.0438:[C4H5O2+H]+H+;89.0592:[C4H7O2+H]+H+;91.0534:[C7H8-H]+;93.0702:[C7H8]+H+;165.0926:[C10H11O2+H]+H+;209.1184:[C12H17O3]+;221.1176:[C13H18O3-H]+ UHFFFAOYSA FUJRLFXKMIRADS 114.38136629718352 87.0438_138.0;89.0592_95.1;91.0534_171.3;93.0702_126.1;165.0926_135.6;209.1184_111.8;221.1176_140.3 7 24 1138 1138_CNP0428890 0.002955671437873263 0.6243099580326921 InChI=1S/C18H28O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(19)15-16-18(20)21/h5-10H,2-4,11-16H2,1H3,(H,20,21) 348.0;1191.0;712.0;796.0;696.0;708.0 2 87.0438:[C]([C][C])C(=O)[O];91.0534:[C]([C])=[C][C]=[C][C]=[C];93.0702:[C]([C])=[C][C]=[C][C]=[C];165.0926:[C](=[C])[C][C][C][C]C([C][C][C]=O)=O;209.1184:[C](=[C])[C]=[C][C][C][C][C]C([C][C]C(=O)[O])=O;221.1176:[C]([C])=[C][C]=[C][C][C][C][C]C([C][C]C(=O)[O])=O 292.203844756 CNP0154827 C18H28O3 87.0438:[C4H5O2+H]+H+;91.0534:[C7H8-H]+;93.0702:[C7H8]+H+;165.0926:[C10H13O2]+;209.1184:[C12H17O3]+;221.1176:[C13H18O3-H]+ UHFFFAOYSA DTRGDWOPRCXRET 112.5353077711988 87.0438_138.0;91.0534_171.3;93.0702_126.1;165.0926_135.6;209.1184_111.8;221.1176_140.3 6 24 1138 1138_CNP0154827 0.0046687138019005465 0.6221568482903345 InChI=1S/C18H28O3/c1-3-4-5-6-7-8-9-16(19)12-10-15-11-13-17(20)18(14-15)21-2/h11,13-14,20H,3-10,12H2,1-2H3 448.0;1324.0;348.0;808.0;1191.0 2 87.0438:c([c])([c]O[C])[O];107.0479:[c]1[c]c([C])[c][c]c1[O];165.0926:[C]([C]c1[c][c]c(c([c]1)O[C])[O])[C];209.1184:[C]([C])C([C][C]c1[c][c]c(c([c]1)O[C])[O])=O;221.1176:[C]([C])[C]C([C][C]c1[c][c]c(c([c]1)O[C])[O])=O 292.203844756 CNP0114705 C18H28O3 87.0438:[C4H5O2+H]+H+;107.0479:[C7H5O+H]+H+;165.0926:[C10H11O2+H]+H+;209.1184:[C12H15O3+H]+H+;221.1176:[C13H17O3]+ UHFFFAOYSA CNKCFVAEACZBPL 112.14719788378818 87.0438_138.0;107.0479_138.0;165.0926_135.6;209.1184_111.8;221.1176_140.3 5 24 1138 1138_CNP0114705 0.002568715436613188 0.618596510255568 InChI=1S/C18H28O3/c1-13(2)9-19-11-18(12-21-18)16-7-6-15(5)8-17(16)20-10-14(3)4/h6-8,13-14H,9-12H2,1-5H3 896.0;696.0;708.0;896.0;708.0;908.0;708.0;896.0 2 87.0438:[C]1([C]O[C])[C]O1;89.0592:[C]1([C]O[C])[C]O1;91.0534:[c]1[c]c([C])[c][c][c]1;93.0702:[c]1[c]c([C])[c][c][c]1;107.0479:[c]1[c]c([C])[c]c([c]1)[O];165.0926:[c]1[c]c([C])[c]c(c1[C]2[C]O2)O[C];209.1184:[c]1[c]c([C])[c]c(c1C2([C]O[C])[C]O2)O[C];221.1176:[c]1[c]c([C])[c]c(c1C2([C]O[C][C][C])[C]O2)[O] 292.203844756 CNP0188710 C18H28O3 87.0438:[C4H6O2]+H+;89.0592:[C4H6O2+2H]+H+;91.0534:[C7H6]+H+;93.0702:[C7H6+2H]+H+;107.0479:[C7H6O]+H+;165.0926:[C10H10O2+2H]+H+;209.1184:[C12H14O3+2H]+H+;221.1176:[C13H16O3]+H+ UHFFFAOYSA VLVAXURMCCHFLL 111.50542734760371 87.0438_138.0;89.0592_95.1;91.0534_171.3;93.0702_126.1;107.0479_138.0;165.0926_135.6;209.1184_111.8;221.1176_140.3 8 24 1138 1138_CNP0188710 0.0025195890152261684 0.6032439294995271 InChI=1S/C18H28O3/c1-4-5-6-7-8-9-10-11-12-13-14-16-17(20-3)15(2)21-18(16)19/h4,14,17H,1-2,5-13H2,3H3 348.0;708.0;808.0;1244.0;1256.0;808.0 2 87.0438:C(=[C])([C]O[C])[O];93.0702:[C]([C])[C][C][C][C]=[C];107.0479:[C]([C])[C][C][C]=[C][C]=O;165.0926:[C]([C])[C][C][C]=C1[C]C(=[C])OC1=O;209.1184:[C]([C])[C][C][C][C]=C1[C](C(=[C])OC1=O)O[C];221.1176:[C]([C])[C][C][C][C][C][C]=C1[C](C(=[C])OC1=O)[O] 292.203844756 CNP0181098 C18H28O3 87.0438:[C4H6O2]+H+;93.0702:[C7H11-2H]+;107.0479:[C7H9O-2H]+;165.0926:[C10H11O2+H]+H+;209.1184:[C12H17O3]+;221.1176:[C13H18O3-H]+ UHFFFAOYSA ZLIYHAIWQBHWRO 108.7380401255457 87.0438_138.0;93.0702_126.1;107.0479_138.0;165.0926_135.6;209.1184_111.8;221.1176_140.3 6 24 1138 1138_CNP0181098 0.00279089926798297 0.6024036230202234 InChI=1S/C18H28O3/c1-6-13(3)16(12-19)9-8-15-11-18(21-5)17(20-4)10-14(15)7-2/h10-13,16H,6-9H2,1-5H3 1224.0;896.0;696.0;1772.0;1572.0;1684.0;348.0 2 87.0438:[c]([c]O[C])O[C];91.0534:[C]([C])c([c])c([C])[c];93.0702:[C]([C])c([c])c([C])[c];107.0479:[C]([C])[c][c][c][c]O[C];165.0926:[C]([C])c1[c]c(c([c][c]1)O[C])O[C];209.1184:[C]([C]c1[c]c(c([c][c]1)O[C])O[C])[C][C]=O;221.1176:[C]([C]c1[c]c(c([c]c1[C])O[C])O[C])[C][C]=O 292.203844756 CNP0310170 C18H28O3 87.0438:[C4H6O2]+H+;91.0534:[C7H9-2H]+;93.0702:[C7H9]+;107.0479:[C7H8O-H]+;165.0926:[C10H13O2]+;209.1184:[C12H14O3+2H]+H+;221.1176:[C13H16O3]+H+ UHFFFAOYSA RYAPXWXREQUXBI 108.58657025540528 87.0438_138.0;91.0534_171.3;93.0702_126.1;107.0479_138.0;165.0926_135.6;209.1184_111.8;221.1176_140.3 7 24 1138 1138_CNP0310170 0.0025160143572642148 0.5876993104990138 InChI=1S/C18H28O3/c1-7-16(20-11-13(2)3)15-8-9-17(18(10-15)19-6)21-12-14(4)5/h7-10,13-14,16H,1,11-12H2,2-6H3 708.0;1672.0;708.0;1584.0;1684.0;708.0;696.0 2 87.0438:[c]([c]O[C])O[C];91.0534:[C](=[C])[C]c([c][c])[c];93.0702:[C](=[C])[C]c([c][c])[c];107.0479:[c]1[c][c][c]c([c]1)O[C];165.0926:[c]1[c][c][c]c(c1O[C][C][C])O[C];209.1184:[c]1[c]c([c]c(c1O[C][C]([C])[C])O[C])[C][O];221.1176:[C](=[C])[C](c1[c][c]c(c([c]1)O[C])[O])O[C][C][C] 292.203844756 CNP0290595 C18H28O3 87.0438:[C4H5O2+H]+H+;91.0534:[C7H7]+;93.0702:[C7H7+H]+H+;107.0479:[C7H6O]+H+;165.0926:[C10H12O2]+H+;209.1184:[C12H16O3]+H+;221.1176:[C13H16O3]+H+ UHFFFAOYSA IWUPZPJBWFXWOI 105.93603695244047 87.0438_138.0;91.0534_171.3;93.0702_126.1;107.0479_138.0;165.0926_135.6;209.1184_111.8;221.1176_140.3 7 24 1138 1138_CNP0290595 0.0024743996048631318 0.5827044826984178 InChI=1S/C18H28O3/c1-2-15-14-12-16-18(21-16)13(14)10-8-6-4-3-5-7-9-11-17(19)20-15/h8,10,13-16,18H,2-7,9,11-12H2,1H3 696.0;696.0;796.0;1516.0;1416.0;796.0;808.0 2 87.0438:[C]([C])[C]O[C]=O;91.0534:[C](=[C])[C]1[C][C][C][C]1;93.0702:[C](=[C])[C]1[C][C][C][C]1;107.0479:[C](=[C])[C]1[C][C][C]2[C]1O2;165.0926:[C]([C])[C]([C]1[C][C]2[C]([C]1[C]=[C])O2)[O];209.1184:[C]([C])[C]([C]1[C][C]2[C]([C]1[C]=[C][C])O2)O[C]=O;221.1176:[C]([C])[C]([C]1[C][C]2[C]([C]1[C]=[C][C][C])O2)O[C]=O 292.203844756 CNP0126237 C18H28O3 87.0438:[C4H6O2]+H+;91.0534:[C7H8-H]+;93.0702:[C7H8]+H+;107.0479:[C7H8O-H]+;165.0926:[C10H14O2-H]+;209.1184:[C12H16O3]+H+;221.1176:[C13H18O3-H]+ UHFFFAOYSA LGEIXYGSQMJMKE 105.03569173677954 87.0438_138.0;91.0534_171.3;93.0702_126.1;107.0479_138.0;165.0926_135.6;209.1184_111.8;221.1176_140.3 7 24 1138 1138_CNP0126237 0.002843052712321026 0.5817917057569886 InChI=1S/C18H28O3/c1-2-16(19)17-14-12-10-8-6-4-3-5-7-9-11-13-15-18(20)21-17/h4-7,10,12,16-17,19H,2-3,8-9,11,13-15H2,1H3 796.0;708.0;708.0;1044.0;1256.0;796.0;1256.0;808.0 2 87.0438:[C]([C])[C]C(=O)[O];89.0592:[C]([C])[C]([C][O])[O];91.0534:[C](=[C])[C][C]=[C][C][C];93.0702:[C]([C])=[C][C][C]=[C][C];107.0479:[C](=[C])[C][C]=[C][C][C][O];165.0926:[C]([C][C]=[C][C][C][C][C]C(=O)[O])=[C];209.1184:[C]([C])[C]([C]([C][C]=[C][C][C]=[C])OC([C])=O)[O];221.1176:[C]([C][C]=[C])=[C][C][C]=[C][C][C]([C]([C])[O])O[C]=O 292.203844756 CNP0306523 C18H28O3 87.0438:[C4H6O2]+H+;89.0592:[C4H8O2]+H+;91.0534:[C7H9-2H]+;93.0702:[C7H10-H]+;107.0479:[C7H9O-2H]+;165.0926:[C10H14O2-H]+;209.1184:[C12H18O3-H]+;221.1176:[C13H17O3]+ UHFFFAOYSA NTSLXGQBSLVZGL 104.87115866677394 87.0438_138.0;89.0592_95.1;91.0534_171.3;93.0702_126.1;107.0479_138.0;165.0926_135.6;209.1184_111.8;221.1176_140.3 8 24 1138 1138_CNP0306523 0.0030171976081051093 0.5780782858496939 InChI=1S/C18H28O3/c1-6-14(4)19-11-18(12-20-18)16-9-8-13(3)10-17(16)21-15(5)7-2/h8-10,14-15H,6-7,11-12H2,1-5H3 908.0;1784.0;708.0;708.0;908.0;708.0;920.0 2 87.0438:C1([C][O])([C]O1)[c];91.0534:[c]1[c]c([C])[c][c][c]1;93.0702:[c]1[c]c([C])[c][c][c]1;107.0479:[c]1[c]c([C])[c]c([c]1)[O];165.0926:[c]1[c]c([C])[c]c(c1C2([C])[C]O2)[O];209.1184:[c]1[c]c([C])[c]c(c1C2([C]O[C][C])[C]O2)[O];221.1176:[c]1[c]c([C])[c]c(c1C2([C]O[C]([C])[C])[C]O2)[O] 292.203844756 CNP0369113 C18H28O3 87.0438:[C4H4O2+2H]+H+;91.0534:[C7H6]+H+;93.0702:[C7H6+2H]+H+;107.0479:[C7H6O]+H+;165.0926:[C10H10O2+2H]+H+;209.1184:[C12H14O3+2H]+H+;221.1176:[C13H16O3]+H+ UHFFFAOYSA PPLRKWKEQMDOCT 104.20179428010302 87.0438_138.0;91.0534_171.3;93.0702_126.1;107.0479_138.0;165.0926_135.6;209.1184_111.8;221.1176_140.3 7 24 1138 1138_CNP0369113 0.00245402726778708 0.5651719251990442 InChI=1S/C18H28O3/c1-14(2)8-5-12-17(18(20)21)13-7-10-15(3)9-6-11-16(4)19/h8-9,13H,5-7,10-12H2,1-4H3,(H,20,21) 348.0;896.0;796.0;1060.0;796.0 2 87.0438:[C]([C])=[C]C(=O)[O];93.0702:[C]([C][C][C])=C([C])[C];165.0926:[C]([C][C]=C([C][C])C(=O)[O])C([C])=[C];209.1184:[C]([C][C]C([C])=O)=C([C])[C][C][C]=[C]C(=O)[O];221.1176:[C]([C][C]C([C])=O)=[C][C][C][C]=C([C][C])C(=O)[O] 292.203844756 CNP0194072 C18H28O3 87.0438:[C4H4O2+2H]+H+;93.0702:[C7H10-H]+;165.0926:[C10H14O2-H]+;209.1184:[C12H17O3]+;221.1176:[C13H18O3-H]+ UHFFFAOYSA QIMVLWYRLMXOML 101.8753517024389 87.0438_138.0;93.0702_126.1;165.0926_135.6;209.1184_111.8;221.1176_140.3 5 24 1138 1138_CNP0194072 0.0030633710964520487 0.5643061717570098 InChI=1S/C18H28O3/c1-4-5-6-7-8-9-10-11-12-13-17(20-3)16-14-15(2)21-18(16)19/h4,14,17H,1-2,5-13H2,3H3 348.0;1520.0;808.0;1256.0;808.0 2 87.0438:[C]([C][C]=O)O[C];107.0479:[C](=[C])[C]=[C][C]([C])O[C];165.0926:[C]([C])[C][C][C]C1=[C]C(=[C])OC1=O;209.1184:[C]([C])[C][C][C][C](C1=[C]C(=[C])OC1=O)O[C];221.1176:[C]([C])[C][C][C][C][C][C](C1=[C]C(=[C])OC1=O)[O] 292.203844756 CNP0262175 C18H28O3 87.0438:[C4H4O2+2H]+H+;107.0479:[C7H9O-2H]+;165.0926:[C10H11O2+H]+H+;209.1184:[C12H17O3]+;221.1176:[C13H18O3-H]+ UHFFFAOYSA XIILEOHFUKMEBS 101.71929487713962 87.0438_138.0;107.0479_138.0;165.0926_135.6;209.1184_111.8;221.1176_140.3 5 24 1138 1138_CNP0262175 0.0028895943331596523 0.5582850872999414 InChI=1S/C18H28O3/c1-2-3-7-11-16-15(13-14-17(16)19)10-8-5-4-6-9-12-18(20)21/h3,7H,2,4-6,8-14H2,1H3,(H,20,21) 348.0;1044.0;448.0;1244.0;1244.0;1044.0;796.0;1244.0 2 87.0438:[C]([C])[C]C(=O)[O];89.0592:[C]([C])[C]C(=O)[O];91.0534:[C]([C])[C]=[C][C][C]=[C];93.0702:[C]([C])[C]=[C][C][C]=[C];107.0479:[C]([C])C=1[C][C]C([C]1)=O;165.0926:[C]([C][C][C][C]C(=O)[O])[C][C][C]=[C];209.1184:[C]([C][C][C][C]C(=O)[O])[C][C][C]=C([C])[C]=O;221.1176:[C]([C][C][C][C]C(=O)[O])[C][C][C]=C([C])C([C])=O 292.203844756 CNP0087280 C18H28O3 87.0438:[C4H7O2]+;89.0592:[C4H7O2+H]+H+;91.0534:[C7H9-2H]+;93.0702:[C7H9]+;107.0479:[C7H8O-H]+;165.0926:[C10H15O2-2H]+;209.1184:[C12H17O3]+;221.1176:[C13H19O3-2H]+ UHFFFAOYSA RHVWQVSLVMXMBR 100.6339612479472 87.0438_138.0;89.0592_95.1;91.0534_171.3;93.0702_126.1;107.0479_138.0;165.0926_135.6;209.1184_111.8;221.1176_140.3 8 24 1138 1138_CNP0087280 0.004301126224947095 0.554101713202265 InChI=1S/C18H28O3/c1-2-3-7-11-16-17(21-16)14-13-15-10-8-5-4-6-9-12-18(19)20-15/h3,7,13-17H,2,4-6,8-12H2,1H3 708.0;696.0;796.0;1256.0;796.0;808.0 2 87.0438:[C]([C])[C]C(=O)[O];93.0702:[C]([C])[C][C][C][C]=[C];107.0479:[C](=[C])[C][C]1[C]([C]=[C])O1;165.0926:[C]([C])[C]=[C][C][C]1[C]([C]=[C][C][O])O1;209.1184:[C]([C])[C]=[C][C][C]1[C]([C]=[C][C]([C])O[C]=O)O1;221.1176:[C]([C])[C]=[C][C][C]1[C]([C]=[C][C]([C][C])O[C]=O)O1 292.203844756 CNP0308375 C18H28O3 87.0438:[C4H6O2]+H+;93.0702:[C7H11-2H]+;107.0479:[C7H8O-H]+;165.0926:[C10H14O2-H]+;209.1184:[C12H16O3]+H+;221.1176:[C13H18O3-H]+ UHFFFAOYSA NQKZDMRQSOUOJH 99.87988503060224 87.0438_138.0;93.0702_126.1;107.0479_138.0;165.0926_135.6;209.1184_111.8;221.1176_140.3 6 24 1138 1138_CNP0308375 0.0028025002908335793 0.5487445521262337 InChI=1S/C18H28O3/c1-2-3-4-5-6-7-8-9-10-12-15(19)18-16(20)13-11-14-17(18)21/h11,13-14,20-21H,2-10,12H2,1H3 448.0;348.0;1191.0 2 165.0926:[C]([C])[C][C]c1c([c][c][c]c1[O])[O];209.1184:[C]([C])[C][C][C]C(c1c([c][c][c]c1[O])[O])=O;221.1176:[C]([C])[C][C][C][C]C(c1c([c][c][c]c1[O])[O])=O 292.203844756 CNP0299505 C18H28O3 165.0926:[C10H11O2+H]+H+;209.1184:[C12H15O3+H]+H+;221.1176:[C13H17O3]+ UHFFFAOYSA WPFIJMIBEGNIHW 98.91422724681355 165.0926_135.6;209.1184_111.8;221.1176_140.3 3 24 1138 1138_CNP0299505 0.0024455213015567075 0.5461459018722502 InChI=1S/C18H28O3/c1-2-17-16(19)14-12-10-8-6-4-3-5-7-9-11-13-15-18(20)21-17/h4-7,10,12,16-17,19H,2-3,8-9,11,13-15H2,1H3 796.0;696.0;708.0;1044.0;1056.0;796.0;808.0 2 87.0438:[C]([C])[C]O[C]=O;89.0592:[C]([C])[C]([C][O])[O];91.0534:[C](=[C])[C][C]=[C][C][C];93.0702:[C]([C])=[C][C][C]=[C][C];165.0926:[C]([C][C]=[C][C][C][C][C]C(=O)[O])=[C];209.1184:[C]([C])[C]([C]([C][C]=[C][C][C]=[C])[O])OC([C])=O;221.1176:[C]([C][C]=[C])=[C][C][C]=[C][C][C]([C]([C])O[C]=O)[O] 292.203844756 CNP0186867 C18H28O3 87.0438:[C4H6O2]+H+;89.0592:[C4H8O2]+H+;91.0534:[C7H7]+;93.0702:[C7H10-H]+;165.0926:[C10H14O2-H]+;209.1184:[C12H18O3-H]+;221.1176:[C13H17O3]+ UHFFFAOYSA JTSYZNWZAZGCRT 98.44580622876146 87.0438_138.0;89.0592_95.1;91.0534_171.3;93.0702_126.1;165.0926_135.6;209.1184_111.8;221.1176_140.3 7 24 1138 1138_CNP0186867 0.0029868338594158756 0.5437362175131334 InChI=1S/C18H28O3/c1-12-15-13(10-19)9-18(11-20,16(15)21-3)17(12,2)14-7-5-4-6-8-14/h11,13-16,19H,1,4-10H2,2-3H3 348.0;1492.0;796.0;1244.0;1044.0 2 87.0438:[C]([C]=O)[C]O[C];93.0702:[C]1[C][C][C][C]([C]1)[C];165.0926:C1(=[C])[C][C](C([C])([C]=O)[C]1[C])O[C];209.1184:C1(=[C])[C]2[C]([C]C([C]=O)([C]2O[C])[C]1[C])[C][O];221.1176:C1(=[C])[C]2[C]([C]C([C]=O)([C]2O[C])C1([C])[C])[C][O] 292.203844756 CNP0308639 C18H28O3 87.0438:[C4H5O2+H]+H+;93.0702:[C7H11-2H]+;165.0926:[C10H13O2]+;209.1184:[C12H17O3]+;221.1176:[C13H18O3-H]+ UHFFFAOYSA XMCPNCDFYSBNAT 98.01144735382188 87.0438_138.0;93.0702_126.1;165.0926_135.6;209.1184_111.8;221.1176_140.3 5 24 1138 1138_CNP0308639 0.0027621676745425024 0.5418641542312921 InChI=1S/C18H28O3/c1-5-8-9-10-14(6-2)11-16-12-15(7-3)17(21-16)13-18(19)20-4/h9-10,12-14,16H,5-8,11H2,1-4H3 696.0;1651.0;696.0;1256.0;796.0;1068.0 2 87.0438:[C](=[C][C]O[C])[O];93.0702:[C]([C])[C]([C]=[C])[C][C];107.0479:[C]([C])C1=[C][C]OC1=[C];165.0926:[C]([C])C(=[C][C][C])[C]=[C]C(=O)O[C];209.1184:[C]([C])C1=[C][C]([C][C][C])OC1=[C]C(=O)O[C];221.1176:[C]([C])C1=[C][C]([C][C][C]=[C])OC1=[C]C(=O)O[C] 292.203844756 CNP0423484 C18H28O3 87.0438:[C4H4O2+2H]+H+;93.0702:[C7H11-2H]+;107.0479:[C7H8O-H]+;165.0926:[C10H13O2]+;209.1184:[C12H16O3]+H+;221.1176:[C13H16O3]+H+ UHFFFAOYSA VEFWVOKQOAMEEI 97.67399763853456 87.0438_138.0;93.0702_126.1;107.0479_138.0;165.0926_135.6;209.1184_111.8;221.1176_140.3 6 24 1138 1138_CNP0423484 0.002723397417881087 0.5365473511023041 InChI=1S/C18H28O3/c1-6-9-10-14(7-2)12-18(4)13-15(8-3)16(21-18)11-17(19)20-5/h9-11,13-14H,6-8,12H2,1-5H3 696.0;1651.0;796.0;1256.0;1068.0;808.0 2 87.0438:[C](=[C][C]O[C])[O];93.0702:[C]([C])[C]=[C][C]([C])[C];107.0479:[C]([C])C(=[C])[C]=[C][C]=O;165.0926:[C]([C])C1=[C]C([C])([C])OC1=[C][C]=O;209.1184:[C]([C])C1=[C]C([C])([C][C])OC1=[C]C(=O)O[C];221.1176:[C]([C])C1=[C]C([C])([C][C][C])OC1=[C]C(=O)O[C] 292.203844756 CNP0192657 C18H28O3 87.0438:[C4H4O2+2H]+H+;93.0702:[C7H11-2H]+;107.0479:[C7H6O]+H+;165.0926:[C10H11O2+H]+H+;209.1184:[C12H16O3]+H+;221.1176:[C13H18O3-H]+ UHFFFAOYSA AZOIPHHKXZQWIE 96.71561459693618 87.0438_138.0;93.0702_126.1;107.0479_138.0;165.0926_135.6;209.1184_111.8;221.1176_140.3 6 24 1138 1138_CNP0192657 0.0027145006310727265 0.5355907761147896 InChI=1S/C18H28O3/c1-2-3-4-5-6-7-8-11-14-17(19)15-12-9-10-13-16-18(20)21/h2,7-8,17,19H,1,3-6,9-10,12-13,15-16H2,(H,20,21) 348.0;348.0;448.0;796.0;696.0;796.0;708.0 2 87.0438:[C]([C])[C]C(=O)[O];89.0592:[C]([C])[C]C(=O)[O];91.0534:[C]([C])[C][C]=[C]C#[C];93.0702:[C]([C])[C][C]=[C]C#[C];107.0479:[C]([C])[C]=[C]C#C[C][O];165.0926:[C]([C][C][C][C]C#[C])[C][C]C(=O)[O];209.1184:[C](=[C])C#C[C]([C][C][C][C][C][C]C(=O)[O])[O] 292.203844756 CNP0323475 C18H28O3 87.0438:[C4H7O2]+;89.0592:[C4H7O2+H]+H+;91.0534:[C7H8-H]+;93.0702:[C7H8]+H+;107.0479:[C7H8O-H]+;165.0926:[C10H13O2]+;209.1184:[C12H17O3]+ UHFFFAOYSA KICRKYKTMPUVKC 96.54318668794464 87.0438_138.0;89.0592_95.1;91.0534_171.3;93.0702_126.1;107.0479_138.0;165.0926_135.6;209.1184_111.8 7 24 1138 1138_CNP0323475 0.0028297893720857447 0.5168675898045534 InChI=1S/C18H28O3/c1-12-6-7-13-4-2-3-5-17(13)16(12)9-8-15-10-14(19)11-18(20)21-15/h6-7,12-17,19H,2-5,8-11H2,1H3 796.0;708.0;1156.0;1044.0;1244.0;1044.0;1156.0 2 87.0438:[C]([C])([C][C]=O)[O];89.0592:[C]([C][C]([C])[O])[O];91.0534:[C]1=[C][C]([C])[C][C][C]1;93.0702:[C]1=[C][C]([C])[C][C][C]1;165.0926:[C]([C][C]1[C][C][C]C(=O)O1)[C][C][C];209.1184:[C]=[C][C]([C])[C][C][C][C]1[C][C]([C]C(=O)O1)[O];221.1176:[C]1=[C][C][C]([C][C][C]2[C][C]([C]C(=O)O2)[O])[C][C]1 292.203844756 CNP0347316 C18H28O3 87.0438:[C4H6O2]+H+;89.0592:[C4H7O2+H]+H+;91.0534:[C7H9-2H]+;93.0702:[C7H9]+;165.0926:[C10H14O2-H]+;209.1184:[C12H18O3-H]+;221.1176:[C13H17O3]+ UHFFFAOYSA XQUGJIFOYBNDBQ 93.16822925410918 87.0438_138.0;89.0592_95.1;91.0534_171.3;93.0702_126.1;165.0926_135.6;209.1184_111.8;221.1176_140.3 7 24 1138 1138_CNP0347316 0.002911283383544799 0.5031150743637506 InChI=1S/C18H28O3/c1-12-7-10-15(19)13(2)8-9-14-16(11-12)20-18(5,6)21-17(14,3)4/h11,14,16H,2,7-10H2,1,3-6H3 1044.0;1404.0;1244.0;1504.0;1868.0;1504.0;1044.0;1244.0 2 87.0438:C([C])([C])(O[C])[O];89.0592:C([C])([C])(O[C])[O];91.0534:[C]([C][C]=[C])[C][C][C];93.0702:C([C])([C])=[C][C][C][C];107.0479:[C]([C][C]=[C])C([C]=[C])=O;165.0926:[C]=[C][C]1[C]C([C])([C])OC([C])([C])O1;209.1184:[C]([C]C(=[C])[C]=O)[C]1[C]OC([C])([C])O[C]1[C];221.1176:[C]([C][C]=[C][C]1[C]C([C])([C])OC([C])([C])O1)[C]=O 292.203844756 CNP0257423 C18H28O3 87.0438:[C4H7O2]+;89.0592:[C4H7O2+H]+H+;91.0534:[C7H9-2H]+;93.0702:[C7H10-H]+;107.0479:[C7H7O]+;165.0926:[C10H15O2-2H]+;209.1184:[C12H17O3]+;221.1176:[C13H19O3-2H]+ UHFFFAOYSA CZLXQUDWYLAZQZ 90.68926261606964 87.0438_138.0;89.0592_95.1;91.0534_171.3;93.0702_126.1;107.0479_138.0;165.0926_135.6;209.1184_111.8;221.1176_140.3 8 24 1138 1138_CNP0257423 0.002592756614174858 0.496001833544814 InChI=1S/C18H28O3/c1-12(19)6-8-14-13(16(20)21)7-9-15-17(2,3)10-5-11-18(14,15)4/h7,14-15H,5-6,8-11H2,1-4H3,(H,20,21) 696.0;1508.0;796.0;1144.0;1044.0 2 87.0438:[C]([C])[C]C(=O)[O];107.0479:[C]([C]C([C])=O)[C][C]=[C];165.0926:[C]1[C]=C([C]([C])C([C])([C])[C]1)C(=O)[O];209.1184:[C]([C]C([C])=O)[C]1C(=[C][C][C][C]1[C])C(=O)[O];221.1176:[C]([C]C([C])=O)[C]1C(=[C][C][C]C1([C])[C])C(=O)[O] 292.203844756 CNP0251224 C18H28O3 87.0438:[C4H4O2+2H]+H+;107.0479:[C7H8O-H]+;165.0926:[C10H13O2]+;209.1184:[C12H16O3]+H+;221.1176:[C13H18O3-H]+ UHFFFAOYSA XEZFYRLYOQMUJU 89.40706178856377 87.0438_138.0;107.0479_138.0;165.0926_135.6;209.1184_111.8;221.1176_140.3 5 24 1138 1138_CNP0251224 0.003308414588151453 0.4946947233361585 InChI=1S/C18H28O3/c1-6-15(19)18-13(9-11(2)3)10-12(4)14(18)7-8-17(5,21)16(18)20/h9,12-14,21H,6-8,10H2,1-5H3 696.0;696.0;796.0;1244.0;1044.0 2 87.0438:C([C])([C])([C]=O)[O];93.0702:[C]([C])=[C][C][C][C][C];165.0926:[C]([C])C(C1([C][C][C]([C])[C]1)[C]=O)=O;209.1184:[C]1[C][C]2[C]([C])[C][C]C2([C]=O)C(C1([C])[O])=O;221.1176:[C]1[C][C]2[C]([C])[C][C]C2(C([C])=O)C(C1([C])[O])=O 292.203844756 CNP0262629 C18H28O3 87.0438:[C4H6O2]+H+;93.0702:[C7H11-2H]+;165.0926:[C10H13O2]+;209.1184:[C12H16O3]+H+;221.1176:[C13H18O3-H]+ UHFFFAOYSA OVJQXJFASKBALI 89.17144797569836 87.0438_138.0;93.0702_126.1;165.0926_135.6;209.1184_111.8;221.1176_140.3 5 24 1138 1138_CNP0262629 0.0029538316457343792 0.4852441116949831 InChI=1S/C18H28O3/c1-12-15-9-20-10-18(12,11-21-13(2)19)8-16-14(15)6-5-7-17(16,3)4/h6,12,15-16H,5,7-11H2,1-4H3 960.0;1492.0;796.0;1244.0;1044.0;1420.0 2 87.0438:C([C])(=O)O[C][C];91.0534:[C]=1[C][C][C]([C])[C][C]1;93.0702:[C]=1[C][C][C]([C])[C][C]1;165.0926:[C]1([C])[C]2[C]O[C]C1([C][C][C]2)[C][O];209.1184:[C]1([C])[C]2[C]O[C]C1([C][C][C]2)[C]OC([C])=O;221.1176:[C]1([C])[C]2[C]O[C]C1([C][C]C2=[C])[C]OC([C])=O 292.203844756 CNP0360333 C18H28O3 87.0438:[C4H5O2+H]+H+;91.0534:[C7H9-2H]+;93.0702:[C7H9]+;165.0926:[C10H14O2-H]+;209.1184:[C12H17O3]+;221.1176:[C13H18O3-H]+ UHFFFAOYSA AOWHBUFUMSNEAB 87.46792318647812 87.0438_138.0;91.0534_171.3;93.0702_126.1;165.0926_135.6;209.1184_111.8;221.1176_140.3 6 24 1138 1138_CNP0360333 0.0025897682528051844 0.4728849961014149 InChI=1S/C18H28O3/c1-11-9-14-15(18(4,5)20-6)8-7-12(2)17(14)16(10-11)21-13(3)19/h8-9,12,14,16-17H,7,10H2,1-6H3 696.0;2020.0;1244.0;1244.0;1044.0;1256.0;1044.0 2 87.0438:C([C])(=O)O[C][C];91.0534:[C]=1[C][C]([C])[C][C][C]1;93.0702:[C]=1[C][C]([C])[C][C][C]1;107.0479:C1([C])=[C][C][C][C]([C]1)[O];165.0926:[C]1=[C][C][C]([C][C])[C]([C]1)OC([C])=O;209.1184:C([C])(=O)O[C]([C])[C][C]([C])[C]C([C])([C])O[C];221.1176:[C]=1[C][C][C]([C]C1C([C])([C])O[C])[C]OC([C])=O 292.203844756 CNP0252985 C18H28O3 87.0438:[C4H6O2]+H+;91.0534:[C7H9-2H]+;93.0702:[C7H9]+;107.0479:[C7H9O-2H]+;165.0926:[C10H13O2]+;209.1184:[C12H18O3-H]+;221.1176:[C13H19O3-2H]+ UHFFFAOYSA WAXILJQBZIRBRJ 85.24012454382185 87.0438_138.0;91.0534_171.3;93.0702_126.1;107.0479_138.0;165.0926_135.6;209.1184_111.8;221.1176_140.3 7 24 1138 1138_CNP0252985 0.0026629450818206573 0.4700876774110704 InChI=1S/C18H28O3/c1-12-7-8-15-14(17(12,3)11-9-13(2)19)6-5-10-18(15,4)16(20)21/h6,12,15H,5,7-11H2,1-4H3,(H,20,21) 696.0;1656.0;1044.0;1144.0;1044.0;796.0 2 87.0438:[C]([C])([C])C(=O)[O];91.0534:[C]=1[C][C][C]([C])[C][C]1;93.0702:[C]=1[C][C][C]([C])[C][C]1;165.0926:[C]=1[C][C]C([C])([C]([C][C])[C]1)C(=O)[O];209.1184:[C]([C]C([C])=O)[C]([C])[C][C]C([C])([C])C(=O)[O];221.1176:[C]=1[C][C]C([C])([C]C1[C]([C])[C][C][C]=O)C(=O)[O] 292.203844756 CNP0180850 C18H28O3 87.0438:[C4H6O2]+H+;91.0534:[C7H8-H]+;93.0702:[C7H8]+H+;165.0926:[C10H14O2-H]+;209.1184:[C12H17O3]+;221.1176:[C13H17O3]+ UHFFFAOYSA GRZIQOGCJOLRQO 84.7358924461247 87.0438_138.0;91.0534_171.3;93.0702_126.1;165.0926_135.6;209.1184_111.8;221.1176_140.3 6 24 1138 1138_CNP0180850 0.0030875955880063596 0.4661306182334975 InChI=1S/C18H28O3/c1-13(2)9-19-11-15-6-7-16(18(5)12-21-18)17(8-15)20-10-14(3)4/h6-8,13-14H,9-12H2,1-5H3 896.0;708.0;1572.0;896.0 2 107.0479:[c]([c][c])[c]C1([C])[C]O1;165.0926:[c]1[c][c][c]c(c1C2([C])[C]O2)O[C];209.1184:[c]1[c]c([c]c(c1C2([C])[C]O2)O[C])[C]O[C];221.1176:[c]1[c]c([c]c(c1C2([C])[C]O2)[O])[C]O[C][C][C] 292.203844756 CNP0140337 C18H28O3 107.0479:[C7H7O]+;165.0926:[C10H10O2+2H]+H+;209.1184:[C12H14O3+2H]+H+;221.1176:[C13H16O3]+H+ UHFFFAOYSA RKQSDAXYMAGIET 84.02261073935799 107.0479_138.0;165.0926_135.6;209.1184_111.8;221.1176_140.3 4 24 1138 1138_CNP0140337 0.002264990793577271 0.464629907759148 InChI=1S/C18H28O3/c1-12-8-10-18(4)14(16(20)21)6-5-7-15(18)17(12,3)11-9-13(2)19/h6,12,15H,5,7-11H2,1-4H3,(H,20,21) 1856.0;1392.0;1044.0;1244.0;1044.0;796.0 2 87.0438:C([C][C][C])(=O)[O];91.0534:[C]=1[C][C][C][C]([C])[C]1;93.0702:[C]=1[C][C][C][C]([C])[C]1;165.0926:[C]=1[C][C][C]C([C])([C][C])C1C(=O)[O];209.1184:[C]([C]C([C])=O)[C]([C])[C][C]([C])C(=[C])C(=O)[O];221.1176:[C]=1[C][C][C]([C]([C])[C][C][C]=O)[C]([C])C1C(=O)[O] 292.203844756 CNP0275711 C18H28O3 87.0438:[C4H4O2+2H]+H+;91.0534:[C7H9-2H]+;93.0702:[C7H9]+;165.0926:[C10H14O2-H]+;209.1184:[C12H16O3]+H+;221.1176:[C13H17O3]+ UHFFFAOYSA QWBXOCNPBJFCSB 83.75209941251872 87.0438_138.0;91.0534_171.3;93.0702_126.1;165.0926_135.6;209.1184_111.8;221.1176_140.3 6 24 1138 1138_CNP0275711 0.0032998686443403156 0.4642565160664335 InChI=1S/C18H28O3/c1-12-8-15(19)9-13(2)18(12)7-6-14(10-18)17(5)11-20-16(3,4)21-17/h8,13-14H,6-7,9-11H2,1-5H3 808.0;1416.0;708.0;1516.0;1244.0;1044.0;1244.0 2 87.0438:C([C])([C])(O[C])[O];89.0592:C([C])([C])(O[C])[O];93.0702:[C]1[C][C][C][C]1[C][C];107.0479:[C]1=[C]C([C][C]([C])[C]1)=O;165.0926:[C]1[C][C]([C][C]1)C2([C])[C]O[C]([C])O2;209.1184:[C]1[C][C]([C][C]1C([C])=[C][C]=O)C([C])([C][O])[O];221.1176:[C]1[C][C]([C][C]1C([C])=[C]C([C])=O)C([C])([C][O])[O] 292.203844756 CNP0105269 C18H28O3 87.0438:[C4H8O2-H]+;89.0592:[C4H8O2]+H+;93.0702:[C7H11-2H]+;107.0479:[C7H7O]+;165.0926:[C10H15O2-2H]+;209.1184:[C12H16O3]+H+;221.1176:[C13H18O3-H]+ UHFFFAOYSA MHKGRXHGSXALIB 83.6847935037819 87.0438_138.0;89.0592_95.1;93.0702_126.1;107.0479_138.0;165.0926_135.6;209.1184_111.8;221.1176_140.3 7 24 1138 1138_CNP0105269 0.002678741875878042 0.4639407158477183 InChI=1S/C18H28O3/c1-12-6-5-7-15-17(12,3)11-9-14(16(20)21)18(15,4)10-8-13(2)19/h6,14-15H,5,7-11H2,1-4H3,(H,20,21) 696.0;1044.0;1244.0;1244.0;1044.0;1156.0 2 87.0438:[C][C][C]C(=O)[O];91.0534:[C]=1[C][C][C][C]([C])[C]1;93.0702:[C]=1[C][C][C][C]([C])[C]1;165.0926:[C]([C]C([C])=O)[C]([C])[C]([C][C])[C]=O;209.1184:[C]([C][C]=O)C1([C])[C]([C][C][C]([C])[C]1)C(=O)[O];221.1176:[C]([C][C]=O)C1([C])[C]([C][C][C]([C])[C]1[C])C(=O)[O] 292.203844756 CNP0247766 C18H28O3 87.0438:[C4H6O2]+H+;91.0534:[C7H9-2H]+;93.0702:[C7H9]+;165.0926:[C10H14O2-H]+;209.1184:[C12H17O3]+;221.1176:[C13H19O3-2H]+ UHFFFAOYSA HTPPATYWLRBHDR 83.62786877536765 87.0438_138.0;91.0534_171.3;93.0702_126.1;165.0926_135.6;209.1184_111.8;221.1176_140.3 6 24 1138 1138_CNP0247766 0.003617334250036676 0.4546818941744202 InChI=1S/C18H28O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h3-4,6,8,11,14H,2,5,7,9-10,12-13,15-16H2,1H3,(H,20,21) 712.0;348.0;448.0;796.0;696.0;796.0;1072.0 2 87.0438:[C]([C])[C]C(=O)[O];89.0592:[C]([C])[C]C(=O)[O];91.0534:[C](=[C])[C][C]=[C][C]=[C];93.0702:[C](=[C])[C][C]=[C][C]=[C];107.0479:[C]([C])=[C][C]=[C]C([C])=O;165.0926:[C]([C][C][C][C][C]=O)[C][C]C([C])=O;209.1184:[C]([C][C][C][C]C(=O)[O])[C][C]C([C]=[C][C])=O 292.203844756 CNP0256961 C18H28O3 87.0438:[C4H7O2]+;89.0592:[C4H7O2+H]+H+;91.0534:[C7H8-H]+;93.0702:[C7H8]+H+;107.0479:[C7H8O-H]+;165.0926:[C10H14O2-H]+;209.1184:[C12H18O3-H]+ UHFFFAOYSA ACHDMUPTZYZIGR 81.95891518397117 87.0438_138.0;89.0592_95.1;91.0534_171.3;93.0702_126.1;107.0479_138.0;165.0926_135.6;209.1184_111.8 7 24 1138 1138_CNP0256961 0.005350462940180289 0.4540989220058136 InChI=1S/C18H28O3/c1-2-3-4-5-7-10-13-16-21-17-14-11-8-6-9-12-15-18(19)20/h3-4,7,10,13-14,16-17H,2,5-6,8-9,11-12,15H2,1H3,(H,19,20) 348.0;712.0;448.0;808.0;708.0;796.0;1072.0 2 87.0438:[C]([C])[C]C(=O)[O];89.0592:[C]([C])[C]C(=O)[O];91.0534:[C](=[C])[C][C]=[C][C]=[C];93.0702:[C](=[C])[C][C]=[C][C]=[C];107.0479:[C]([C])=[C][C]=[C]O[C]=[C];165.0926:[C]([C][C][C][C][C]=O)[C][C]=[C]O[C];209.1184:[C]([C][C][C][C]C(=O)[O])[C][C]=[C]O[C]=[C][C] 292.203844756 CNP0304838 C18H28O3 87.0438:[C4H7O2]+;89.0592:[C4H7O2+H]+H+;91.0534:[C7H8-H]+;93.0702:[C7H8]+H+;107.0479:[C7H8O-H]+;165.0926:[C10H14O2-H]+;209.1184:[C12H18O3-H]+ UHFFFAOYSA OYKAXBUWOIRLGF 81.8538312403754 87.0438_138.0;89.0592_95.1;91.0534_171.3;93.0702_126.1;107.0479_138.0;165.0926_135.6;209.1184_111.8 7 24 1138 1138_CNP0304838 0.0028508876468330167 0.4448379323993609 InChI=1S/C18H28O3/c1-12-6-9-15-17(3,14(12)8-7-13(2)19)10-5-11-18(15,4)16(20)21/h14-15H,1,5-11H2,2-4H3,(H,20,21) 696.0;1492.0;1244.0;1244.0;1244.0;1244.0 2 87.0438:[C]([C])([C])C(=O)[O];93.0702:[C]([C])[C]C(=[C])[C][C];107.0479:[C]([C][C]=O)[C]C(=[C])[C];165.0926:[C]1[C][C]C([C])([C]C1([C])[C])C(=O)[O];209.1184:[C]([C]C([C])=O)[C][C]([C])[C]([C])[C]([C])C(=O)[O];221.1176:[C]([C][C]=O)[C]C1([C])[C][C][C]C([C])([C]1)C(=O)[O] 292.203844756 CNP0181540 C18H28O3 87.0438:[C4H6O2]+H+;93.0702:[C7H11-2H]+;107.0479:[C7H9O-2H]+;165.0926:[C10H15O2-2H]+;209.1184:[C12H18O3-H]+;221.1176:[C13H19O3-2H]+ UHFFFAOYSA WJXLWXJYJCBHME 80.18448686708983 87.0438_138.0;93.0702_126.1;107.0479_138.0;165.0926_135.6;209.1184_111.8;221.1176_140.3 6 24 1138 1138_CNP0181540 0.003123349464157073 0.4446722482186538 InChI=1S/C18H28O3/c1-15(2)7-4-8-18-12(15)6-10-17(21-14(18)19)11-16(3,20)9-5-13(17)18/h12-13,20H,4-11H2,1-3H3 696.0;1404.0;796.0;1392.0 2 87.0438:[C]([C])([C][C][O])[O];165.0926:[C][C][C]1[C]2[C][C][C]C1([C])C(=O)O2;209.1184:[C]1[C][C]2C3([C][C][C][C]2C(=O)O3)[C]C1([C])[O];221.1176:[C]1[C][C]2C3([C][C][C]C2([C])C(=O)O3)[C]C1([C])[O] 292.203844756 CNP0147523 C18H28O3 87.0438:[C4H6O2]+H+;165.0926:[C10H12O2]+H+;209.1184:[C12H16O3]+H+;221.1176:[C13H18O3-H]+ UHFFFAOYSA JLQLWTUUSOMCCC 80.15462138115805 87.0438_138.0;165.0926_135.6;209.1184_111.8;221.1176_140.3 4 24 1138 1138_CNP0147523 0.002411874681472176 0.4444927292914327 InChI=1S/C18H28O3/c1-6-15(4)18(21)16(5)12-14(3)9-7-8-13(2)10-11-17(19)20/h6-7,9-10,12,16,18,21H,8,11H2,1-5H3,(H,19,20) 896.0;796.0;896.0;696.0;1072.0;696.0 2 87.0438:[C]([C]=[C])C(=O)[O];91.0534:[C]([C]=[C])C([C])=[C][C];93.0702:[C]([C]=[C])C([C])=[C][C];107.0479:[C]([C])C([C])=[C][C][C]=O;165.0926:[C]([C]=[C]C([C])=[C])[C]=[C][C]C(=O)[O];221.1176:[C]([C]=[C]C([C])=[C][C]([C])[C][O])[C]=[C][C]C(=O)[O] 292.203844756 CNP0086900 C18H28O3 87.0438:[C4H4O2+2H]+H+;91.0534:[C7H9-2H]+;93.0702:[C7H9]+;107.0479:[C7H8O-H]+;165.0926:[C10H12O2]+H+;221.1176:[C13H18O3-H]+ UHFFFAOYSA RSPXKHIGUUKIRP 80.12226210598448 87.0438_138.0;91.0534_171.3;93.0702_126.1;107.0479_138.0;165.0926_135.6;221.1176_140.3 6 24 1138 1138_CNP0086900 0.0026852657839619458 0.4432863386232558 InChI=1S/C21H25N/c1-21(2,3)15-8-5-9-16-22(4)17-19-13-10-12-18-11-6-7-14-20(18)19/h5-7,9-14H,16-17H2,1-4H3/p+1 1142.0;653.0;796.0;696.0;653.0 2 91.0534:C([C]=[C])#C[C]([C])[C];93.0702:C([C]=[C])#C[C]([C])[C];95.0693:C([C]=[C][C][N+][C])#[C];209.1184:[c]1[c][c]c2[c][c][c]c([C][N+][C][C]=[C][C])c2[c]1;221.1176:[c]1[c][c]c2[c][c][c]c([C][N+][C][C]=[C]C#[C])c2[c]1 292.20597625209 CNP0063054 C21H26N+ 91.0534:[C7H8-H]+;93.0702:[C7H8]+H+;95.0693:[C6H8N]+H+;209.1184:[C15H14N]+H+;221.1176:[C16H14N]+H+ UHFFFAOYSA DOMXUEMWDBAQBQ 79.90480354491427 91.0534_171.3;93.0702_126.1;95.0693_130.8;209.1184_111.8;221.1176_140.3 5 24 1138 1138_CNP0063054 0.0022306123427750938 0.4295285784462431 InChI=1S/C18H28O3/c1-2-3-7-10-15-13-14-17(19)16(15)11-8-5-4-6-9-12-18(20)21/h3,7,13-16H,2,4-6,8-12H2,1H3,(H,20,21) 348.0;796.0;448.0;1244.0;1044.0;796.0;1156.0 2 87.0438:[C]([C])[C]C(=O)[O];89.0592:[C]([C])[C]C(=O)[O];91.0534:[C]([C])=[C][C][C][C]=[C];93.0702:[C]([C])=[C][C][C][C]=[C];107.0479:[C]([C])[C]1[C][C]=[C]C1=O;165.0926:[C]([C][C][C][C][C]=O)[C][C][C][C]=O;209.1184:[C]([C][C][C][C]C(=O)[O])[C][C][C]C([C]=[C])=O 292.203844756 CNP0031264 C18H28O3 87.0438:[C4H7O2]+;89.0592:[C4H7O2+H]+H+;91.0534:[C7H9-2H]+;93.0702:[C7H9]+;107.0479:[C7H8O-H]+;165.0926:[C10H14O2-H]+;209.1184:[C12H18O3-H]+ UHFFFAOYSA IYEHRWJNUWAXAD 77.42489151429216 87.0438_138.0;89.0592_95.1;91.0534_171.3;93.0702_126.1;107.0479_138.0;165.0926_135.6;209.1184_111.8 7 24 1138 1138_CNP0031264 0.0036008817394036783 0.4287841108308689 InChI=1S/C18H28O3/c1-2-3-4-5-8-11-14-17(19)15-12-9-6-7-10-13-16-18(20)21/h3-4,6,8-9,11-12,15,17,19H,2,5,7,10,13-14,16H2,1H3,(H,20,21) 348.0;712.0;448.0;796.0;908.0;708.0 2 87.0438:[C]([C])[C]C(=O)[O];89.0592:[C]([C])[C]C(=O)[O];93.0702:[C]([C])=[C][C][C]=[C][C];107.0479:[C]([C]=[C])[C][C][C][C]=O;165.0926:[C]([C]=[C][C]=[C][C])[C][C][C]C(=O)[O];209.1184:[C]([C]=[C][C]=[C][C]([C][C])[O])[C][C][C]C(=O)[O] 292.203844756 CNP0311059 C18H28O3 87.0438:[C4H7O2]+;89.0592:[C4H7O2+H]+H+;93.0702:[C7H10-H]+;107.0479:[C7H9O-2H]+;165.0926:[C10H13O2]+;209.1184:[C12H18O3-H]+ UHFFFAOYSA YUVVYHALXOFCQY 77.29069712712295 87.0438_138.0;89.0592_95.1;93.0702_126.1;107.0479_138.0;165.0926_135.6;209.1184_111.8 6 24 1138 1138_CNP0311059 0.003691128253458405 0.4198311171719587 InChI=1S/C18H28O3/c1-10-4-7-17(21)9-18-11(2)13(19)8-14(20)16(18,3)6-5-12(18)15(10)17/h10-13,15,19,21H,4-9H2,1-3H3 1144.0;1492.0;1044.0;1156.0;1044.0 2 87.0438:[C]([C][C]=O)([C])[O];93.0702:[C]1[C][C]([C])[C][C]1[C];165.0926:[C]1[C][C][C]2[C][C]([C]C(C12[C])=O)[O];209.1184:[C]1([C])[C]([C]C(C([C])([C])[C]1[C][C]([C])[O])=O)[O];221.1176:[C]1[C][C]2[C][C]([C]C32[C][C]([C]C(C13[C])=O)[O])[O] 292.203844756 CNP0435833 C18H28O3 87.0438:[C4H5O2+H]+H+;93.0702:[C7H10-H]+;165.0926:[C10H13O2]+;209.1184:[C12H18O3-H]+;221.1176:[C13H17O3]+ UHFFFAOYSA XPMDRPZFPBRXLT 75.67687071939763 87.0438_138.0;93.0702_126.1;165.0926_135.6;209.1184_111.8;221.1176_140.3 5 24 1138 1138_CNP0435833 0.002438495038080811 0.4040262341498889 InChI=1S/C18H28O3/c1-12(19)9-13-10-17(4)7-6-8-18(17,5)15(20)14(13)11-16(2,3)21/h21H,6-11H2,1-5H3 1392.0;1592.0;1244.0;1244.0;1056.0 2 93.0702:[C]1[C][C][C]([C])[C]1[C];107.0479:[C]1[C][C]C([C])([C]=O)[C]1;165.0926:C([C])([C][C]=C([C][C]([C])[C])[C]=O)=O;209.1184:C([C])([C][C]=C([C]C([C])([C])[O])C([C][C])=O)=O;221.1176:C([C])([C][C]=C([C]C([C])([C])[O])C([C]([C])[C])=O)=O 292.203844756 CNP0144600 C18H28O3 93.0702:[C7H11-2H]+;107.0479:[C7H9O-2H]+;165.0926:[C10H12O2]+H+;209.1184:[C12H17O3]+;221.1176:[C13H19O3-2H]+ UHFFFAOYSA GDDHSNYWKRZZQI 72.82795352323257 93.0702_126.1;107.0479_138.0;165.0926_135.6;209.1184_111.8;221.1176_140.3 5 24 1138 1138_CNP0144600 0.0029086705704555555 0.4002686616635602 InChI=1S/C18H28O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(19)15-16-18(20)21/h2,7-8,15-16H,1,3-6,9-14H2,(H,20,21) 348.0;1160.0;896.0;708.0 2 93.0702:[C]([C])[C][C][C][C]=[C];107.0479:[C]([C])[C][C]C([C]=[C])=O;165.0926:[C]([C])[C][C][C][C]C([C]=[C][C]=O)=O;209.1184:[C](=[C])[C][C][C][C][C][C]C([C]=[C]C(=O)[O])=O 292.203844756 CNP0275058 C18H28O3 93.0702:[C7H11-2H]+;107.0479:[C7H9O-2H]+;165.0926:[C10H13O2]+;209.1184:[C12H17O3]+ UHFFFAOYSA GJJQSLHKYMBDMD 72.15063039105942 93.0702_126.1;107.0479_138.0;165.0926_135.6;209.1184_111.8 4 24 1138 1138_CNP0275058 0.0029323162216184466 0.3864205858452115 InChI=1S/C18H28O3/c1-5-21-10-12-9-18-11(2)6-7-13(17(18,3)4)8-14(18)15(12)16(19)20/h11-13H,5-10H2,1-4H3,(H,19,20) 1508.0;1156.0;1044.0;1492.0 2 87.0438:[C]([C])[C]C(=O)[O];165.0926:[C]([C])[C]([C][C]=[C]C(=O)[O])[C]([C])[C];209.1184:[C]1([C][C]2C([C][C]C2([C])[C])=C1C(=O)[O])[C][O];221.1176:[C]1([C][C]2C([C][C]C2([C])[C])=C1C(=O)[O])[C]O[C] 292.203844756 CNP0176789 C18H28O3 87.0438:[C4H4O2+2H]+H+;165.0926:[C10H14O2-H]+;209.1184:[C12H15O3+H]+H+;221.1176:[C13H17O3]+ UHFFFAOYSA SMNWIHINAXZJMV 69.65443846875284 87.0438_138.0;165.0926_135.6;209.1184_111.8;221.1176_140.3 4 24 1138 1138_CNP0176789 0.0025788466468110813 0.3848760978503202 InChI=1S/C18H28O3/c1-12-9-13(2)17(10-20-15(4)19)11-21-18(7-5-6-8-18)16(12)14(17)3/h9,13-14,16H,5-8,10-11H2,1-4H3 1044.0;1492.0;1044.0;1856.0 2 87.0438:C([C])(=O)O[C][C];165.0926:[C]([C])([C])[C]([C]OC([C])=O)[C]([C])[C];209.1184:[C]1[C][C]C2([C]1)[C][C][C]([C]OC([C])=O)[C]O2;221.1176:[C]1=[C][C]([C])C2([C]OC([C])=O)[C]O[C][C]1[C]2[C] 292.203844756 CNP0361796 C18H28O3 87.0438:[C4H5O2+H]+H+;165.0926:[C10H15O2-2H]+;209.1184:[C12H17O3]+;221.1176:[C13H17O3]+ UHFFFAOYSA DNFFPEBVRBASNE 69.3760360027699 87.0438_138.0;165.0926_135.6;209.1184_111.8;221.1176_140.3 4 24 1138 1138_CNP0361796 0.002412312245166154 0.3641255873879995 InChI=1S/C18H28O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(19)15-16-18(20)21/h2,9-10,15-16H,1,3-8,11-14H2,(H,20,21) 348.0;896.0;808.0 2 107.0479:[C]([C])[C][C]C([C]=[C])=O;165.0926:[C](=[C])[C][C][C][C]C([C]=[C][C]=O)=O;209.1184:[C]([C])[C]=[C][C][C][C][C]C([C]=[C]C(=O)[O])=O 292.203844756 CNP0210689 C18H28O3 107.0479:[C7H9O-2H]+;165.0926:[C10H11O2+H]+H+;209.1184:[C12H17O3]+ UHFFFAOYSA YUAMLBJTILMTGK 65.63564222682365 107.0479_138.0;165.0926_135.6;209.1184_111.8 3 24 1138 1138_CNP0210689 0.002950875420902042 0.3611230808030158 InChI=1S/C18H28O3/c1-11-15-8-13-7-12(10-20)14(5-4-6-19)18(15,9-16(11)21)17(13,2)3/h12-14,19-20H,4-10H2,1-3H3 1392.0;1592.0;1492.0;1392.0 2 107.0479:C([C])(=[C][C][C][C])[C]=O;165.0926:[C]([C][C][O])[C][C]1[C]C(C([C])=[C]1)=O;209.1184:[C]([C][C][O])[C]([C][C][O])[C]1[C]C(C([C])=[C]1)=O;221.1176:[C]([C][C][O])[C]([C][C][O])[C]1[C]C(C([C])=C1[C])=O 292.203844756 CNP0143283 C18H28O3 107.0479:[C7H8O-H]+;165.0926:[C10H13O2]+;209.1184:[C12H17O3]+;221.1176:[C13H19O3-2H]+ UHFFFAOYSA JUVISUKSYZUMFB 65.09442388122665 107.0479_138.0;165.0926_135.6;209.1184_111.8;221.1176_140.3 4 24 1138 1138_CNP0143283 0.0029543382200101463 0.3402899346110475 InChI=1S/C18H28O3/c1-5-16(19)20-13-14(2)7-6-10-18(4)15-8-11-17(3,21-18)12-9-15/h7-8,11,15H,5-6,9-10,12-13H2,1-4H3 348.0;1868.0;448.0;808.0;1244.0;1256.0 2 87.0438:[C]([C])C(=O)O[C];89.0592:[C]([C])C(=O)O[C];93.0702:[C]1=[C][C][C][C][C]1[C];107.0479:[C]1=[C][C][C]([C])O[C]1[C];165.0926:[C]([C][C][C][C])=C([C])[C]OC([C])=O;209.1184:[C]([C])C(=O)O[C]C([C])=[C][C][C]C([C])([C])[O] 292.203844756 CNP0416064 C18H28O3 87.0438:[C4H7O2]+;89.0592:[C4H7O2+H]+H+;93.0702:[C7H10-H]+;107.0479:[C7H9O-2H]+;165.0926:[C10H15O2-2H]+;209.1184:[C12H19O3-2H]+ UHFFFAOYSA MQJPOSCYXGJLPQ 61.33913455996812 87.0438_138.0;89.0592_95.1;93.0702_126.1;107.0479_138.0;165.0926_135.6;209.1184_111.8 6 24 1138 1138_CNP0416064 0.0023918710842661503 0.3398255911881433 InChI=1S/C18H28O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h3,8,10-11,14,16H,2,4-7,9,12-13,15H2,1H3,(H,19,20) 348.0;808.0;448.0;1256.0;1056.0;796.0 2 87.0438:[C]([C])[C]C(=O)[O];89.0592:[C]([C])[C]C(=O)[O];91.0534:[C][C][C][C]=[C][C]=[C];93.0702:[C][C][C][C]=[C][C]=[C];107.0479:[C]([C])=[C][C][C]1C(=[C])O1;209.1184:[C]([C][C][C]=[C][C]=[C][O])[C][C][C][C]C(=O)[O] 292.203844756 CNP0081386 C18H28O3 87.0438:[C4H7O2]+;89.0592:[C4H7O2+H]+H+;91.0534:[C7H9-2H]+;93.0702:[C7H9]+;107.0479:[C7H8O-H]+;209.1184:[C12H18O3-H]+ UHFFFAOYSA YZBZORUZOSCZRN 61.25543410102826 87.0438_138.0;89.0592_95.1;91.0534_171.3;93.0702_126.1;107.0479_138.0;209.1184_111.8 6 24 1138 1138_CNP0081386 0.002728601468895902 0.3180102622663588 InChI=1S/C18H28O3/c1-12(20)6-7-14-13(2)15(21)10-16-17(3,11-19)8-5-9-18(14,16)4/h6-7,14-16,19,21H,2,5,8-11H2,1,3-4H3 1592.0;1539.0;1439.0;796.0;1392.0 2 91.0534:[C](=[C][C][C])[C][C]=[C];93.0702:[C](=[C][C][C])[C][C]=[C];107.0479:[C](=[C]C([C])=O)[C][C]=[C];165.0926:[C](=[C]C([C])=O)[C]C(=[C])[C]([C][C])[O];221.1176:[C](=[C]C([C])=O)[C]C(=[C])[C]([C][C][C]([C])[C][O])[O] 292.203844756 CNP0215738 C18H28O3 91.0534:[C7H8-H]+;93.0702:[C7H8]+H+;107.0479:[C7H8O-H]+;165.0926:[C10H13O2]+;221.1176:[C13H19O3-2H]+ UHFFFAOYSA JXOIHUQGYNBPCC 57.32310093421627 91.0534_171.3;93.0702_126.1;107.0479_138.0;165.0926_135.6;221.1176_140.3 5 24 1138 1138_CNP0215738 0.002712907285961923 0.2971035315473448 InChI=1S/C18H28O3/c1-18-7-6-12-11-3-2-10(19)8-14(11)16(20)9-13(12)15(18)4-5-17(18)21/h10-16,19-20H,2-9H2,1H3 1392.0;1492.0;1492.0;1492.0;1244.0;1492.0 2 87.0438:[C]([C][C][C][O])[O];89.0592:[C]([C][C][C][O])[O];93.0702:[C]1[C][C][C][C][C]1[C];107.0479:[C]1[C][C][C]([C][C])C1=O;165.0926:[C]1[C][C]([C][C][C]([C])[O])[C]([C])C1=O;209.1184:[C]1[C][C]([C][C][C]([C][C][C][O])[O])[C]([C])C1=O 292.203844756 CNP0113746 C18H28O3 87.0438:[C4H7O2]+;89.0592:[C4H7O2+H]+H+;93.0702:[C7H10-H]+;107.0479:[C7H9O-2H]+;165.0926:[C10H14O2-H]+;209.1184:[C12H18O3-H]+ UHFFFAOYSA PDQDPBXUHQIIKF 53.55454759675595 87.0438_138.0;89.0592_95.1;93.0702_126.1;107.0479_138.0;165.0926_135.6;209.1184_111.8 6 24 1138 1138_CNP0113746 0.0022471957589675373 0.296338734213375 InChI=1S/C18H28O3/c1-15(2)14-11-5-6-12-7-8-13(19)18(12,14)17(20,10-21-4)16(15,3)9-11/h5-6,11-14,19-20H,7-10H2,1-4H3 1492.0;1392.0;1492.0;1492.0 2 87.0438:[C]([C]O[C])([C])[O];93.0702:[C]=[C][C][C][C]([C])[C];209.1184:[C](=[C])[C]1[C][C][C]([C]1C([C]O[C])([C][C])[O])[O];221.1176:[C]1=[C][C]2[C][C]([C])C([C]O[C])(C([C]1)([C][O])[C]2)[O] 292.203844756 CNP0093144 C18H28O3 87.0438:[C4H6O2]+H+;93.0702:[C7H10-H]+;209.1184:[C12H18O3-H]+;221.1176:[C13H18O3-H]+ UHFFFAOYSA RANKACWCUPIJMQ 53.41668866586191 87.0438_138.0;93.0702_126.1;209.1184_111.8;221.1176_140.3 4 24 1138 1138_CNP0093144 0.002298709167961569 0.2874565558391524 InChI=1S/C18H28O3/c1-4-5-6-7-8-9-10-11-12-13-14-17(15-16(2)19)18(20)21-3/h1,14H,5-13,15H2,2-3H3 796.0;896.0;708.0 2 87.0438:[C](=[C])C(=O)O[C];165.0926:[C]([C])[C][C][C]=C([C]C([C])=O)[C]=O;209.1184:[C]([C])[C][C][C][C][C]=C([C][C]=O)C(=O)O[C] 292.203844756 CNP0273245 C18H28O3 87.0438:[C4H4O2+2H]+H+;165.0926:[C10H13O2]+;209.1184:[C12H18O3-H]+ UHFFFAOYSA PSBRSUDXSHBUIU 51.815627103154185 87.0438_138.0;165.0926_135.6;209.1184_111.8 3 24 1138 1138_CNP0273245 0.002432163399558836 0.2691366628324168 InChI=1S/C18H28O3/c1-18-7-6-13-12-3-2-11(19)8-10(12)9-15(20)17(13)14(18)4-5-16(18)21/h10-15,17,19-20H,2-9H2,1H3 1492.0;1156.0;1244.0;1044.0 2 93.0702:[C]1[C][C][C][C]([C])[C]1;107.0479:[C]1[C][C][C]([C][C])C1=O;165.0926:[C]1[C][C]2[C]([C][C][C][C]2C1=O)[C][O];209.1184:[C]1[C][C]([C][C]([C][C][C][C][O])[O])[C]([C])C1=O 292.203844756 CNP0333234 C18H28O3 93.0702:[C7H10-H]+;107.0479:[C7H9O-2H]+;165.0926:[C10H13O2]+;209.1184:[C12H18O3-H]+ UHFFFAOYSA MWTVKHPOHVKKET 48.51336550805647 93.0702_126.1;107.0479_138.0;165.0926_135.6;209.1184_111.8 4 24 1138 1138_CNP0333234 0.002233090886081214 0.2672591215446875 InChI=1S/C18H28O3/c1-17-8-7-14-12(13(17)5-6-15(17)19)4-3-11-9-16(20)21-10-18(11,14)2/h11-15,19H,3-10H2,1-2H3 1492.0;1492.0;1156.0;796.0 2 87.0438:[C][C]C(=O)O[C];93.0702:[C]1[C][C]C([C])([C])[C]1;165.0926:[C]1[C][C]2[C]C(=O)O[C]C2([C])[C][C]1;209.1184:[C]([C][C]C1([C])[C]OC([C][C]1)=O)[C]([C])[C][O] 292.203844756 CNP0236500 C18H28O3 87.0438:[C4H5O2+H]+H+;93.0702:[C7H10-H]+;165.0926:[C10H14O2-H]+;209.1184:[C12H18O3-H]+ UHFFFAOYSA KMTXKMXDKGLFCK 48.17492835204255 87.0438_138.0;93.0702_126.1;165.0926_135.6;209.1184_111.8 4 24 1138 1138_CNP0236500 0.002184182296856113 0.2488761967912644 InChI=1S/C18H28O3/c1-2-17(20)13-9-6-7-11-15-18(21)14-10-5-3-4-8-12-16-19/h11,15,17-21H,2-5,8,10,12,14,16H2,1H3 808.0;348.0;448.0 2 91.0534:[C]([C])[C]C#CC#[C];107.0479:[C]([C])[C](C#CC#[C])[O];165.0926:[C]([C])[C](C#CC#C[C]=[C][C][O])[O] 292.203844756 CNP0254829 C18H28O3 91.0534:[C7H5+H]+H+;107.0479:[C7H7O]+;165.0926:[C10H11O2+H]+H+ UHFFFAOYSA CJWSTQBYJWFAJS 44.861304937512735 91.0534_171.3;107.0479_138.0;165.0926_135.6 3 24 1138 1138_CNP0254829 0.0020964860238375416 0.2467331035306857 InChI=1S/C18H28O3/c1-2-17(20)13-10-11-15-18(21)14-9-7-5-3-4-6-8-12-16-19/h9,14,17-21H,2-8,12,16H2,1H3 908.0;348.0;448.0 2 91.0534:[C]([C])[C]C#CC#[C];107.0479:[C]([C])[C](C#CC#[C])[O];165.0926:[C]([C])[C](C#CC#C[C]([C]=[C])[O])[O] 292.203844756 CNP0215030 C18H28O3 91.0534:[C7H4+2H]+H+;107.0479:[C7H7O]+;165.0926:[C10H11O2+H]+H+ UHFFFAOYSA UAPHRLWQVWHFJC 44.47500057609972 91.0534_171.3;107.0479_138.0;165.0926_135.6 3 24 1138 1138_CNP0215030 0.0021158611547629595 0.2455854588916933 InChI=1S/C18H28O3/c1-11-15(20)13(19)9-14-17(11,3)6-5-12-10-16(2,21)7-8-18(12,14)4/h12,14,20-21H,5-10H2,1-4H3 1492.0;1856.0;796.0 2 107.0479:[C]([C])[C]([C])[C][C][C]=O;165.0926:[C]([C])C1([C])C([C])=C(C([C][C]1)=O)[O];209.1184:[C]([C][C][C][C]([C])[O])[C]([C])C([C])=C([C]=O)[O] 292.203844756 CNP0403648 C18H28O3 107.0479:[C7H9O-2H]+;165.0926:[C10H14O2-H]+;209.1184:[C12H18O3-H]+ UHFFFAOYSA HBRFKORKLCCQOQ 44.2681313102819 107.0479_138.0;165.0926_135.6;209.1184_111.8 3 24 1138 1138_CNP0403648 0.002611737675790634 0.2302934284249996 InChI=1S/C18H28O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h4-5,11,14,17,19H,2-3,7,9-10,12-13,15-16H2,1H3,(H,20,21) 348.0;448.0;696.0;348.0;696.0 2 87.0438:[C]([C])[C]C(=O)[O];89.0592:[C]([C])[C]C(=O)[O];91.0534:[C]([C])=[C]C#C[C]=[C];93.0702:[C]([C])[C][C]=[C]C#[C];107.0479:[C](=[C])C#C[C]=[C][C][O] 292.203844756 CNP0204929 C18H28O3 87.0438:[C4H7O2]+;89.0592:[C4H7O2+H]+H+;91.0534:[C7H6]+H+;93.0702:[C7H9]+;107.0479:[C7H6O]+H+ UHFFFAOYSA DFVZVNJGUDAZDP 41.511658611305975 87.0438_138.0;89.0592_95.1;91.0534_171.3;93.0702_126.1;107.0479_138.0 5 24 1138 1138_CNP0204929 0.0024945604066620814 0.2204591641683912 InChI=1S/C18H28O3/c1-13(6-5-7-14(2)20)8-9-16-15(3)17(21)10-11-18(16,4)12-19/h6,8-9,14,19-20H,5,7,10-12H2,1-4H3 1408.0;796.0;1044.0;696.0 2 91.0534:[C]([C])=C([C])[C]=[C][C];93.0702:[C]([C][C])=C([C])[C]=[C];107.0479:[C](=[C])[C]=C([C])C([C])=O;165.0926:[C](=[C])C1=[C]C([C][C]C1([C])[C][O])=O 292.203844756 CNP0199704 C18H28O3 91.0534:[C7H8-H]+;93.0702:[C7H10-H]+;107.0479:[C7H7O]+;165.0926:[C10H12O2]+H+ UHFFFAOYSA NZAAUHVZNQSNCV 39.73897832552592 91.0534_171.3;93.0702_126.1;107.0479_138.0;165.0926_135.6 4 24 1138 1138_CNP0199704 0.0035750287539212285 0.2187182622271122 InChI=1S/C18H28O3/c1-16-6-5-14(20)8-12(16)4-7-17-9-13(2-3-15(16)17)18(21,10-17)11-19/h12-13,15,19,21H,2-11H2,1H3 1392.0;1492.0;1492.0;1492.0;1244.0 2 87.0438:[C]([C])[C]([C][O])[O];89.0592:[C]([C])[C]([C][O])[O];93.0702:[C]1[C][C][C][C]([C])[C]1;107.0479:[C]1[C]C([C][C]([C])[C]1)=O;209.1184:[C]([C][C][C][C]=O)[C]1[C][C]([C])C([C]1)([C][O])[O] 292.203844756 CNP0338835 C18H28O3 87.0438:[C4H7O2]+;89.0592:[C4H7O2+H]+H+;93.0702:[C7H10-H]+;107.0479:[C7H9O-2H]+;209.1184:[C12H18O3-H]+ UHFFFAOYSA DNACOAAHNFXRTM 39.42517116413022 87.0438_138.0;89.0592_95.1;93.0702_126.1;107.0479_138.0;209.1184_111.8 5 24 1138 1138_CNP0338835 0.0021141710293526806 0.2101204049873061 InChI=1S/C18H28O3/c1-2-17(19)15-13-11-9-7-5-3-4-6-8-10-12-14-16-18(20)21/h3,5,9,11,13,15H,2,4,6-8,10,12,14,16H2,1H3,(H,20,21) 348.0;448.0;796.0;696.0;796.0 2 87.0438:[C]([C])[C]C(=O)[O];89.0592:[C]([C])[C]C(=O)[O];91.0534:[C](=[C])[C][C]=[C][C]=[C];93.0702:[C](=[C])[C][C]=[C][C]=[C];107.0479:[C]([C])=[C][C]=[C]C([C])=O 292.203844756 CNP0086877 C18H28O3 87.0438:[C4H7O2]+;89.0592:[C4H7O2+H]+H+;91.0534:[C7H8-H]+;93.0702:[C7H8]+H+;107.0479:[C7H8O-H]+ UHFFFAOYSA UDNFCQRCBRMBQF 37.87536005154863 87.0438_138.0;89.0592_95.1;91.0534_171.3;93.0702_126.1;107.0479_138.0 5 24 1138 1138_CNP0086877 0.004941229914610767 0.2072435786975339 InChI=1S/C18H28O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h3-4,6-7,9,11-12,15,17,19H,2,5,8,10,13-14,16H2,1H3,(H,20,21) 348.0;448.0;796.0;696.0;908.0 2 87.0438:[C]([C])[C]C(=O)[O];89.0592:[C]([C])[C]C(=O)[O];91.0534:[C]([C]=[C])[C]=[C][C]=[C];93.0702:[C]([C]=[C])[C]=[C][C]=[C];107.0479:[C](=[C])[C][C][C][C][C]=O 292.203844756 CNP0308382 C18H28O3 87.0438:[C4H7O2]+;89.0592:[C4H7O2+H]+H+;91.0534:[C7H8-H]+;93.0702:[C7H8]+H+;107.0479:[C7H9O-2H]+ UHFFFAOYSA NGBYXHBSPUAWMR 37.356796271236746 87.0438_138.0;89.0592_95.1;91.0534_171.3;93.0702_126.1;107.0479_138.0 5 24 1138 1138_CNP0308382 0.0032094512050764175 0.2066948702230272 InChI=1S/C18H28O3/c1-12(19)21-11-14-4-5-17-16(14)8-13-6-7-18(17,2)9-15(13)10-20-3/h9,13-14,16-17H,4-8,10-11H2,1-3H3 696.0;1492.0;1244.0;1044.0 2 87.0438:C([C])(=O)O[C][C];91.0534:[C]1[C][C][C]=[C][C]1[C];93.0702:[C]1[C][C][C]=[C][C]1[C];209.1184:C([C])(=O)O[C][C]([C])[C][C][C]C(=[C])[C]O[C] 292.203844756 CNP0029636 C18H28O3 87.0438:[C4H6O2]+H+;91.0534:[C7H9-2H]+;93.0702:[C7H9]+;209.1184:[C12H18O3-H]+ UHFFFAOYSA SZQVHHNSXMFIQI 37.25788854717951 87.0438_138.0;91.0534_171.3;93.0702_126.1;209.1184_111.8 4 24 1138 1138_CNP0029636 0.0022101810580061666 0.1947693428720947 InChI=1S/C18H28O3/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21/h3-4,9,11-12,14H,2,5-8,10,13,15-16H2,1H3,(H,20,21) 348.0;448.0;1291.0;1091.0;796.0 2 87.0438:[C]([C])[C]C(=O)[O];89.0592:[C]([C])[C]C(=O)[O];91.0534:[C]([C])[C]=[C][C]=[C][C];93.0702:[C]([C])[C]=[C][C]=[C][C];107.0479:[C]([C])=[C][C]=[C]C([C])=O 292.203844756 CNP0222355 C18H28O3 87.0438:[C4H7O2]+;89.0592:[C4H7O2+H]+H+;91.0534:[C7H9-2H]+;93.0702:[C7H9]+;107.0479:[C7H8O-H]+ UHFFFAOYSA KWTFJBXQTYIPIU 35.10824657286271 87.0438_138.0;89.0592_95.1;91.0534_171.3;93.0702_126.1;107.0479_138.0 5 24 1138 1138_CNP0222355 0.004493598542418865 0.1673881376418352 InChI=1S/C18H28O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h3,7,9,11-12,15H,2,4-6,8,10,13-14,16H2,1H3,(H,20,21) 348.0;448.0;796.0;796.0 2 87.0438:[C]([C])[C]C(=O)[O];89.0592:[C]([C])[C]C(=O)[O];93.0702:[C]([C][C])[C]=[C][C]=[C];107.0479:[C]([C])=[C][C]C([C]=[C])=O 292.203844756 CNP0385342 C18H28O3 87.0438:[C4H7O2]+;89.0592:[C4H7O2+H]+H+;93.0702:[C7H10-H]+;107.0479:[C7H8O-H]+ UHFFFAOYSA BNMYUQILBYIYOG 30.172633552299203 87.0438_138.0;89.0592_95.1;93.0702_126.1;107.0479_138.0 4 24 1138 1138_CNP0385342 0.0045786928015641454 0.1671418487797541 InChI=1S/C18H28O3/c1-2-3-4-13-16-21-17-14-11-9-7-5-6-8-10-12-15-18(19)20/h3-4,9,11,13-14,16-17H,2,5-8,10,12,15H2,1H3,(H,19,20) 348.0;448.0;808.0;796.0 2 87.0438:[C]([C])[C]C(=O)[O];89.0592:[C]([C])[C]C(=O)[O];93.0702:[C][C][C][C]=[C][C]=[C];107.0479:[C]([C])=[C][C]=[C]O[C]=[C] 292.203844756 CNP0433373 C18H28O3 87.0438:[C4H7O2]+;89.0592:[C4H7O2+H]+H+;93.0702:[C7H10-H]+;107.0479:[C7H8O-H]+ UHFFFAOYSA QWRJRLCIDLDGLM 30.128238628690653 87.0438_138.0;89.0592_95.1;93.0702_126.1;107.0479_138.0 4 24 1138 1138_CNP0433373 0.002703375315133055 0.1494856701687132 InChI=1S/C18H28O3/c1-18-8-12(20)7-15(18)14-4-2-10-6-11(19)3-5-13(10)17(14)16(21)9-18/h10,12-17,20-21H,2-9H2,1H3 1156.0;1592.0;1244.0 2 93.0702:[C]1[C][C]C([C])([C]1)[C];107.0479:[C]1[C]C([C][C][C]1[C])=O;165.0926:[C]1([C][C]2[C]([C])[C][C]([C][C]2[C]1)[O])[O] 292.203844756 CNP0184938 C18H28O3 93.0702:[C7H10-H]+;107.0479:[C7H9O-2H]+;165.0926:[C10H15O2-2H]+ UHFFFAOYSA CXNZCFVPMJZWJF 26.945615208237868 93.0702_126.1;107.0479_138.0;165.0926_135.6 3 24 1138 1138_CNP0184938 0.0019884134464580702 1.0 InChI=1S/C18H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-14-17(19)15-13-16-18(20)21/h10-12,14H,2-9,13,15-16H2,1H3,(H,20,21) 348.0;796.0;908.0;708.0;696.0;348.0 2 87.0428:[C][C][C]C(=O)[O];107.0486:[C]([C])[C]=[C][C]=[C][C]=O;121.0276:[C](=[C])C([C][C][C][C]=O)=O;149.0591:[C](=[C])[C]=[C]C([C][C][C][C]=O)=O;151.1114:[C]([C])[C][C][C][C]=[C][C]=[C][C]=O;167.0709:[C](=[C])[C]=[C]C([C][C][C]C(=O)[O])=O 294.21949482 CNP0415930 C18H30O3 87.0428:[C4H7O2]+;107.0486:[C7H8O-H]+;121.0276:[C7H7O2-2H]+;149.0591:[C9H9O2]+;151.1114:[C10H14O]+H+;167.0709:[C9H11O3]+ UHFFFAOYSA YVWMHFYOIJMUMN 86.7064677444438 87.0428_127.0;107.0486_116.5;121.0276_118.6;149.0591_193.6;151.1114_127.0;167.0709_110.3 6 16 1151 1151_CNP0415930 1.0 0.9561679055302352 InChI=1S/C18H30O3/c1-17(2)13-11-9-7-5-3-4-6-8-10-12-14-21-16-18(20)15-19/h4,6,12,14,17-20H,3,5,7,9,11,13,15-16H2,1-2H3 796.0;696.0;908.0;696.0;896.0;348.0 2 87.0428:[C](=[C])O[C][C][O];107.0486:[C](=[C])C#C[C]=[C]O[C];121.0276:C(#[C])[C]=[C]O[C][C]([C])[O];149.0591:[C]([C])=[C]C#C[C]=[C]O[C][C][O];151.1114:[C]([C][C][C])=[C]C#C[C]=[C]O[C];167.0709:[C](=[C])C#C[C]=[C]O[C][C]([C][O])[O] 294.21949482 CNP0228945 C18H30O3 87.0428:[C4H5O2+H]+H+;107.0486:[C7H6O]+H+;121.0276:[C7H7O2-2H]+;149.0591:[C9H9O2]+;151.1114:[C10H12O+2H]+H+;167.0709:[C9H11O3]+ UHFFFAOYSA AAYSBNXVIDAGPI 82.90594165912974 87.0428_127.0;107.0486_116.5;121.0276_118.6;149.0591_193.6;151.1114_127.0;167.0709_110.3 6 16 1151 1151_CNP0228945 0.0037084259400495365 0.9561679055302352 InChI=1S/C18H30O3/c1-3-17(2)13-11-9-7-5-4-6-8-10-12-14-21-16-18(20)15-19/h4,6,12,14,17-20H,3,5,7,9,11,13,15-16H2,1-2H3 796.0;696.0;908.0;696.0;896.0;348.0 2 87.0428:[C](=[C])O[C][C][O];107.0486:[C](=[C])C#C[C]=[C]O[C];121.0276:C(#[C])[C]=[C]O[C][C]([C])[O];149.0591:[C][C]=[C]C#C[C]=[C]O[C][C][O];151.1114:[C]([C]=[C]C#C[C]=[C]O[C])[C][C];167.0709:[C](=[C])C#C[C]=[C]O[C][C]([C][O])[O] 294.21949482 CNP0254869 C18H30O3 87.0428:[C4H5O2+H]+H+;107.0486:[C7H6O]+H+;121.0276:[C7H7O2-2H]+;149.0591:[C9H9O2]+;151.1114:[C10H12O+2H]+H+;167.0709:[C9H11O3]+ UHFFFAOYSA POILPAKVYRBZLL 82.90594165912974 87.0428_127.0;107.0486_116.5;121.0276_118.6;149.0591_193.6;151.1114_127.0;167.0709_110.3 6 16 1151 1151_CNP0254869 0.0037084259400495365 0.9561679055302352 InChI=1S/C18H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21-17-18(20)16-19/h10-11,14-15,18-20H,2-9,16-17H2,1H3 796.0;696.0;908.0;696.0;896.0;348.0 2 87.0428:[C](=[C])O[C][C][O];107.0486:[C](=[C])C#C[C]=[C]O[C];121.0276:C(#[C])[C]=[C]O[C][C]([C])[O];149.0591:[C]([C])=[C]C#C[C]=[C]O[C][C][O];151.1114:[C]([C])[C][C]=[C]C#C[C]=[C]O[C];167.0709:[C](=[C])C#C[C]=[C]O[C][C]([C][O])[O] 294.21949482 CNP0284656 C18H30O3 87.0428:[C4H5O2+H]+H+;107.0486:[C7H6O]+H+;121.0276:[C7H7O2-2H]+;149.0591:[C9H9O2]+;151.1114:[C10H12O+2H]+H+;167.0709:[C9H11O3]+ UHFFFAOYSA DLSPCSIOTSYWBY 82.90594165912974 87.0428_127.0;107.0486_116.5;121.0276_118.6;149.0591_193.6;151.1114_127.0;167.0709_110.3 6 16 1151 1151_CNP0284656 0.0037084259400495365 0.9356549897737992 InChI=1S/C18H30O3/c1-5-6-7-8-9-10-11-12-13-16-14(2)17(19)15(3)18(20-4)21-16/h5-13H2,1-4H3 708.0;1256.0;708.0;708.0;1056.0;348.0 2 87.0428:[c]([C])c(O[C])o;107.0486:[C]([C])[C][c]c([C])c=O;121.0276:c1([C])[c]o[c]c([C])c1=O;149.0591:[C]([C])c1c([C])c(c([C])[c]o1)=O;151.1114:[C]([C])[C][C][C][C][c]c([C])c=O;167.0709:c1([C])c([C])oc(c([C])c1=O)O[C] 294.21949482 CNP0214546 C18H30O3 87.0428:[C4H6O2]+H+;107.0486:[C7H9O-2H]+;121.0276:[C7H5O2]+;149.0591:[C9H9O2]+;151.1114:[C10H15O]+;167.0709:[C9H11O3]+ UHFFFAOYSA WKDCECLQLOZEBT 81.12733919074981 87.0428_127.0;107.0486_116.5;121.0276_118.6;149.0591_193.6;151.1114_127.0;167.0709_110.3 6 16 1151 1151_CNP0214546 0.0035343182521415215 0.921726679408285 InChI=1S/C18H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-16(19)15-17-13-14-18(20)21-17/h13-16,19H,2-12H2,1H3 1156.0;1256.0;708.0;708.0;1056.0;348.0 2 87.0428:[C]([C])([C]=[C][O])[O];107.0486:[C]([C])[C]([C]=[C][C]=[C])[O];121.0276:[C]1=[C]C(=[C][C][C])OC1=O;149.0591:[C]([C])[C][C][C]=C1[C]=[C]C(=O)O1;151.1114:[C]([C])[C][C][C][C]([C]=[C][C]=[C])[O];167.0709:[C]([C])[C][C]([C]=C1[C]=[C]C(=O)O1)[O] 294.21949482 CNP0164636 C18H30O3 87.0428:[C4H5O2+H]+H+;107.0486:[C7H9O-2H]+;121.0276:[C7H5O2]+;149.0591:[C9H9O2]+;151.1114:[C10H15O]+;167.0709:[C9H11O3]+ UHFFFAOYSA YGIVJGMUJAYHJF 79.91966459730776 87.0428_127.0;107.0486_116.5;121.0276_118.6;149.0591_193.6;151.1114_127.0;167.0709_110.3 6 16 1151 1151_CNP0164636 0.0041844302590189585 0.9152378535727954 InChI=1S/C18H30O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-16-17(19)15(2)21-18(16)20/h14,17,19H,2-13H2,1H3 1520.0;1256.0;708.0;708.0;1056.0;348.0 2 87.0428:C(=[C])([C]([C])[O])[O];107.0486:[C]([C])[C][C][C]=[C][C]=O;121.0276:[C]([C])=C1[C]C(=[C])OC1=O;149.0591:[C]([C])[C][C]=C1[C]C(=[C])OC1=O;151.1114:[C]([C])[C][C][C][C][C][C]=[C][C]=O;167.0709:[C]([C])[C][C]=C1[C](C(=[C])OC1=O)[O] 294.21949482 CNP0201937 C18H30O3 87.0428:[C4H4O2+2H]+H+;107.0486:[C7H9O-2H]+;121.0276:[C7H5O2]+;149.0591:[C9H9O2]+;151.1114:[C10H15O]+;167.0709:[C9H11O3]+ UHFFFAOYSA WCKRVXUPNAUYPH 79.35704142930356 87.0428_127.0;107.0486_116.5;121.0276_118.6;149.0591_193.6;151.1114_127.0;167.0709_110.3 6 16 1151 1151_CNP0201937 0.004042802101229565 0.91271986524718 InChI=1S/C18H30O3/c1-6-13(4)9-14(7-2)10-16-11-15(8-3)17(21-16)12-18(19)20-5/h11-14,16H,6-10H2,1-5H3 1651.0;796.0;1168.0;708.0;960.0;348.0 2 87.0428:[C](=[C][C]O[C])[O];107.0486:[C]([C])C1=[C][C]OC1=[C];121.0276:[C]([C])C(=[C])C(=[C][C]=O)[O];149.0591:[C]([C])C1=[C][C]([C])OC1=[C][C]=O;151.1114:[C]([C])[C][C][C]1[C]=C([C][C])[C]O1;167.0709:[C]([C])C1=[C][C]OC1=[C]C(=O)O[C] 294.21949482 CNP0297230 C18H30O3 87.0428:[C4H4O2+2H]+H+;107.0486:[C7H8O-H]+;121.0276:[C7H6O2-H]+;149.0591:[C9H9O2]+;151.1114:[C10H15O]+;167.0709:[C9H11O3]+ UHFFFAOYSA RLUDYXBURNZPFV 79.1387155557677 87.0428_127.0;107.0486_116.5;121.0276_118.6;149.0591_193.6;151.1114_127.0;167.0709_110.3 6 16 1151 1151_CNP0297230 0.004468166263970978 0.8939487248311053 InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h7,9,12,15H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21) 348.0;796.0;708.0;696.0;348.0 2 87.0428:[C]([C])[C]C(=O)[O];107.0486:[C](=[C])[C]=[C]C([C][C])=O;149.0591:[C](=[C][C][C][C][C]=O)[C]=[C][C]=O;151.1114:[C]([C])[C][C][C]C([C]=[C][C]=[C])=O;167.0709:[C](=[C][C][C][C]C(=O)[O])[C]=[C][C]=O 294.21949482 CNP0121137 C18H30O3 87.0428:[C4H7O2]+;107.0486:[C7H8O-H]+;149.0591:[C9H9O2]+;151.1114:[C10H14O]+H+;167.0709:[C9H11O3]+ UHFFFAOYSA UXONISNZWGFLGH 77.5111362747549 87.0428_127.0;107.0486_116.5;149.0591_193.6;151.1114_127.0;167.0709_110.3 5 16 1151 1151_CNP0121137 0.004254073517185039 0.8799335067093645 InChI=1S/C18H30O3/c1-5-8-14(6-2)9-13(4)10-16-11-15(7-3)17(21-16)12-18(19)20/h11,13-14H,5-10,12H2,1-4H3,(H,19,20) 696.0;1915.0;708.0;696.0;348.0 2 107.0486:[C]([C])c1[c][c]oc1[C];121.0276:[C]([C])c([c])c([C][C]=O)o;149.0591:[C]([C])c1[c]c([C])oc1[C][C]=O;151.1114:[C]([C])c1[c]c([C][C]([C])[C])o[c]1;167.0709:[C]([C])c1[c]c([C])oc1[C]C(=O)[O] 294.21949482 CNP0147261 C18H30O3 107.0486:[C7H7O]+;121.0276:[C7H7O2-2H]+;149.0591:[C9H9O2]+;151.1114:[C10H14O]+H+;167.0709:[C9H11O3]+ UHFFFAOYSA GJHOJUCNLYBQEQ 76.29592621675084 107.0486_116.5;121.0276_118.6;149.0591_193.6;151.1114_127.0;167.0709_110.3 5 16 1151 1151_CNP0147261 0.003425587090574322 0.8748213524698369 InChI=1S/C18H30O3/c1-3-4-5-6-7-8-9-10-11-12-15-17(21-2)14-13-16(19)18(15)20/h13-14,19-20H,3-12H2,1-2H3 1772.0;1772.0;708.0;708.0;1572.0;348.0 2 87.0428:[c]([C])c([c][O])[O];107.0486:[C]([C])[c]c([c][c])O[C];121.0276:[c]1[c]c(c(c([C])[c]1)[O])[O];149.0591:[C]([C])[C]c1[c][c][c]c(c1[O])[O];151.1114:[C]([C])[C][C][C][c]c([c][c])O[C];167.0709:[C]([C])c1c([c][c]c(c1[O])[O])O[C] 294.21949482 CNP0136063 C18H30O3 87.0428:[C4H4O2+2H]+H+;107.0486:[C7H9O-2H]+;121.0276:[C7H5O2]+;149.0591:[C9H9O2]+;151.1114:[C10H15O]+;167.0709:[C9H11O3]+ UHFFFAOYSA GWHUDSFTSIWWMJ 75.85266938007662 87.0428_127.0;107.0486_116.5;121.0276_118.6;149.0591_193.6;151.1114_127.0;167.0709_110.3 6 16 1151 1151_CNP0136063 0.003441409949605428 0.8017783225330052 InChI=1S/C18H30O3/c1-6-9-10-14(7-2)12-18(4)13-15(8-3)16(21-18)11-17(19)20-5/h11,13-14H,6-10,12H2,1-5H3 1651.0;1068.0;1168.0;708.0;1256.0;696.0 2 87.0428:[C](=[C][C]O[C])[O];107.0486:[C]([C])C(=[C])[C]=[C][C]=O;121.0276:[C]([C])C(=[C])C(=[C][C]=O)[O];149.0591:[C]([C])C1=[C][C]([C])OC1=[C][C]=O;151.1114:[C]([C])[C][C]C([C])([C]=[C][C][C])[O];167.0709:C1([C])=[C][C]([C])OC1=[C]C(=O)O[C] 294.21949482 CNP0433949 C18H30O3 87.0428:[C4H4O2+2H]+H+;107.0486:[C7H6O]+H+;121.0276:[C7H6O2-H]+;149.0591:[C9H9O2]+;151.1114:[C10H17O-2H]+;167.0709:[C9H10O3]+H+ UHFFFAOYSA SDKUCFOAIGFXKN 69.51936626090227 87.0428_127.0;107.0486_116.5;121.0276_118.6;149.0591_193.6;151.1114_127.0;167.0709_110.3 6 16 1151 1151_CNP0433949 0.00425537492781243 0.7929848154069664 InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h7,10,13,16H,2-6,8-9,11-12,14-15H2,1H3,(H,20,21) 708.0;708.0;796.0;348.0 2 107.0486:[C]([C]=[C][C]=[C][C]=O)[C];149.0591:[C]([C]=[C][C]=[C][C]=O)[C][C][C]=O;151.1114:[C]([C])[C][C]C([C][C][C][C]=[C])=O;167.0709:[C]([C]=[C][C]=[C]C(=O)[O])[C][C][C]=O 294.21949482 CNP0087376 C18H30O3 107.0486:[C7H7O]+;149.0591:[C9H9O2]+;151.1114:[C10H16O-H]+;167.0709:[C9H11O3]+ UHFFFAOYSA MECYDNMVWUSMSU 68.75691231891786 107.0486_116.5;149.0591_193.6;151.1114_127.0;167.0709_110.3 4 16 1151 1151_CNP0087376 0.004035106609869891 0.7896236690825225 InChI=1S/C18H30O3/c1-13(2)9-7-5-6-8-10-16-17(19)12-15(11-14(3)4)21-18(16)20/h12-14,19H,5-11H2,1-4H3 1520.0;1532.0;708.0;1056.0;348.0 2 87.0428:[C]([C])[c]c(=O)o;107.0486:[C]([C])([C])[C]c([c][c])o;149.0591:[C]([C])([C])[C]c1[c][c][c]c(=O)o1;151.1114:[C]([C])[c]c([c][c][C][C]([C])[C])[O];167.0709:[C]([C])([C])[C]c1[c]c([c]c(=O)o1)[O] 294.21949482 CNP0126074 C18H30O3 87.0428:[C4H4O2+2H]+H+;107.0486:[C7H9O-2H]+;149.0591:[C9H9O2]+;151.1114:[C10H15O]+;167.0709:[C9H11O3]+ UHFFFAOYSA UKKBPFNFZNYGPP 68.4654791935531 87.0428_127.0;107.0486_116.5;149.0591_193.6;151.1114_127.0;167.0709_110.3 5 16 1151 1151_CNP0126074 0.0032510081553296455 0.7877587299659269 InChI=1S/C18H30O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-16-17(19)15(2)21-18(16)20/h4-5,14-15,17,19H,3,6-13H2,1-2H3 1256.0;1256.0;908.0;908.0;1056.0;796.0 2 87.0428:[C]([C])([C])O[C]=O;107.0486:[C]([C])[C][C][C]=[C][C]=O;121.0276:[C]([C])=C1[C][C]([C])OC1=O;149.0591:[C]([C])[C][C]=C1[C][C]([C])OC1=O;151.1114:[C]([C])[C][C][C][C][C][C]=[C][C]=O;167.0709:[C]([C])[C][C][C]=C1[C]([C]OC1=O)[O] 294.21949482 CNP0081641 C18H30O3 87.0428:[C4H4O2+2H]+H+;107.0486:[C7H9O-2H]+;121.0276:[C7H7O2-2H]+;149.0591:[C9H11O2-2H]+;151.1114:[C10H15O]+;167.0709:[C9H12O3-H]+ UHFFFAOYSA SYQYUHNZUXSKCQ 68.30377691019466 87.0428_127.0;107.0486_116.5;121.0276_118.6;149.0591_193.6;151.1114_127.0;167.0709_110.3 6 16 1151 1151_CNP0081641 0.003768837762774589 0.7742671161632714 InChI=1S/C18H30O3/c1-4-5-6-8-11-14(2)12-9-7-10-13-16-17(21-16)15(3)18(19)20/h12,16-17H,3-11,13H2,1-2H3,(H,19,20) 1651.0;896.0;908.0;908.0;796.0;1324.0 2 87.0428:C(=[C])([C][O])[C][O];107.0486:[C]([C])[C][C]1[C]([C]=[C])O1;121.0276:[C]([C])[C]1[C](C(=[C])[C]=O)O1;149.0591:[C][C][C][C][C]1[C](C(=[C])[C]=O)O1;151.1114:[C]([C][C][C][C]1[C]O1)[C]=C([C])[C];167.0709:[C]([C][C][C][C]1[C]([C]C(=O)[O])O1)[C] 294.21949482 CNP0299819 C18H30O3 87.0428:[C4H4O2+2H]+H+;107.0486:[C7H9O-2H]+;121.0276:[C7H7O2-2H]+;149.0591:[C9H11O2-2H]+;151.1114:[C10H16O-H]+;167.0709:[C9H12O3-H]+ UHFFFAOYSA WSCIWZRMZZZKRD 67.13396673319421 87.0428_127.0;107.0486_116.5;121.0276_118.6;149.0591_193.6;151.1114_127.0;167.0709_110.3 6 16 1151 1151_CNP0299819 0.003741829780385748 0.7653492285687669 InChI=1S/C18H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(19)15-16-18(20)21/h9-10,15-16H,2-8,11-14H2,1H3,(H,20,21) 896.0;908.0;1072.0;796.0;712.0 2 107.0486:[C]([C])[C][C]C([C]=[C])=O;121.0276:[C]([C])[C]C([C]=[C][C]=O)=O;149.0591:[C]([C])[C][C][C]C([C]=[C][C]=O)=O;151.1114:[C]([C])[C][C]=[C][C][C][C][C][C]=O;167.0709:[C]([C])[C][C][C]C([C]=[C]C(=O)[O])=O 294.21949482 CNP0371578 C18H30O3 107.0486:[C7H9O-2H]+;121.0276:[C7H7O2-2H]+;149.0591:[C9H10O2-H]+;151.1114:[C10H16O-H]+;167.0709:[C9H12O3-H]+ UHFFFAOYSA JOXIVAIPQNTJLU 66.36072820013273 107.0486_116.5;121.0276_118.6;149.0591_193.6;151.1114_127.0;167.0709_110.3 5 16 1151 1151_CNP0371578 0.0038045832947798098 0.746752387073462 InChI=1S/C18H30O3/c1-4-5-6-7-8-9-10-11-12-13-14-17(15-16(2)19)18(20)21-3/h4,14H,1,5-13,15H2,2-3H3 896.0;908.0;908.0;796.0;796.0 2 87.0428:[C](=[C])C(=O)O[C];121.0276:[C]([C])=C([C]C([C])=O)[C]=O;149.0591:[C]([C])[C][C]=C([C]C([C])=O)[C]=O;151.1114:[C]([C])[C][C][C][C]=[C][C]C([C])=O;167.0709:[C]([C])[C][C]=C([C][C]=O)C(=O)O[C] 294.21949482 CNP0121028 C18H30O3 87.0428:[C4H4O2+2H]+H+;121.0276:[C7H7O2-2H]+;149.0591:[C9H11O2-2H]+;151.1114:[C10H16O-H]+;167.0709:[C9H12O3-H]+ UHFFFAOYSA NVSJAROWBKQATK 64.74826176287155 87.0428_127.0;121.0276_118.6;149.0591_193.6;151.1114_127.0;167.0709_110.3 5 16 1151 1151_CNP0121028 0.004077856513936193 0.6664488107241273 InChI=1S/C18H30O3/c1-2-16(19)17-14-12-10-8-6-4-3-5-7-9-11-13-15-18(20)21-17/h4,6,10,12,16-17,19H,2-3,5,7-9,11,13-15H2,1H3 708.0;1256.0;1244.0;808.0;1044.0 2 87.0428:[C]([C])[C]C(=O)[O];107.0486:[C](=[C])[C][C]=[C][C][C][O];149.0591:[C](=[C])[C][C]=[C][C][C]OC([C])=O;151.1114:[C]([C])[C]([C][C][C]=[C][C][C]=[C])[O];167.0709:[C](=[C])[C][C]=[C][C][C]([C][O])O[C]=O 294.21949482 CNP0235755 C18H30O3 87.0428:[C4H6O2]+H+;107.0486:[C7H9O-2H]+;149.0591:[C9H11O2-2H]+;151.1114:[C10H16O-H]+;167.0709:[C9H11O3]+ UHFFFAOYSA JEWULUYLEVWRFY 57.78542231037447 87.0428_127.0;107.0486_116.5;149.0591_193.6;151.1114_127.0;167.0709_110.3 5 16 1151 1151_CNP0235755 0.003927032055189991 0.6658551922957493 InChI=1S/C18H30O3/c1-6-9-10-14(7-2)12-18(4)13-15(8-3)16(21-18)11-17(19)20-5/h9-11,14-15H,6-8,12-13H2,1-5H3 1651.0;1168.0;908.0;1256.0;796.0 2 87.0428:[C](=[C][C]O[C])[O];107.0486:[C]([C])[C]([C])[C]=[C][C]=O;149.0591:[C]([C])[C]1[C][C]([C])OC1=[C][C]=O;151.1114:[C]([C])[C]([C]=[C][C])[C]C([C])([C])[O];167.0709:[C]1([C])[C][C]([C])OC1=[C]C(=O)O[C] 294.21949482 CNP0333541 C18H30O3 87.0428:[C4H4O2+2H]+H+;107.0486:[C7H8O-H]+;149.0591:[C9H11O2-2H]+;151.1114:[C10H17O-2H]+;167.0709:[C9H12O3-H]+ UHFFFAOYSA CQSUOAMXLAIXBZ 57.733951753261806 87.0428_127.0;107.0486_116.5;149.0591_193.6;151.1114_127.0;167.0709_110.3 5 16 1151 1151_CNP0333541 0.0037146646850362746 0.6397046603466757 InChI=1S/C18H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17(19)16-18(20)21/h3-4,12-15,17,19H,2,5-11,16H2,1H3,(H,20,21) 1172.0;896.0;908.0;908.0;696.0 2 87.0428:[C]([C])[C]C(=O)[O];107.0486:[C]([C])=[C][C]=[C][C]([C])[O];121.0276:[C](=[C])[C]=[C][C][C]C(=O)[O];149.0591:[C]([C])[C]=[C][C]=[C][C][C]C(=O)[O];151.1114:[C]([C])[C][C][C]=[C][C]=[C][C]([C])[O] 294.21949482 CNP0275972 C18H30O3 87.0428:[C4H4O2+2H]+H+;107.0486:[C7H9O-2H]+;121.0276:[C7H7O2-2H]+;149.0591:[C9H11O2-2H]+;151.1114:[C10H15O]+ UHFFFAOYSA WOAUICHIUBIWJY 55.46653149831941 87.0428_127.0;107.0486_116.5;121.0276_118.6;149.0591_193.6;151.1114_127.0 5 16 1151 1151_CNP0275972 0.0035210711129541705 0.6138618233426819 InChI=1S/C18H30O3/c1-6-9-10-14(4)12-18(8-3)13-15(7-2)16(21-18)11-17(19)20-5/h11,13-14H,6-10,12H2,1-5H3 1651.0;1068.0;1168.0;696.0;696.0 2 87.0428:[C](=[C][C]O[C])[O];107.0486:[C]([C])C(=[C])[C]=[C][C]=O;121.0276:[C]([C])C(=[C])C(=[C][C]=O)[O];151.1114:[C]([C])C1=[C]C([C][C])([C])OC1=[C];167.0709:[C]([C])[C]1[C]=[C]C(=[C]C(=O)O[C])O1 294.21949482 CNP0305044 C18H30O3 87.0428:[C4H4O2+2H]+H+;107.0486:[C7H6O]+H+;121.0276:[C7H6O2-H]+;151.1114:[C10H14O]+H+;167.0709:[C9H10O3]+H+ UHFFFAOYSA HTKSPKWIEZBJMH 53.2257903852077 87.0428_127.0;107.0486_116.5;121.0276_118.6;151.1114_127.0;167.0709_110.3 5 16 1151 1151_CNP0305044 0.0038949418387218457 0.6086080080224975 InChI=1S/C18H30O3/c1-12(2)13(3)6-7-14(4)15-8-9-16(19)18(15,5)11-10-17(20)21/h6-7,12-15H,8-11H2,1-5H3,(H,20,21) 1144.0;908.0;696.0;1244.0 2 87.0428:[C]([C]C(=O)[O])[C];149.0591:[C]1[C][C]C([C])([C][C][C]=O)C1=O;151.1114:[C](=[C])[C]([C])[C]1[C][C]C([C]1[C])=O;167.0709:[C]([C]C(=O)[O])C([C])([C][C][C])[C]=O 294.21949482 CNP0072014 C18H30O3 87.0428:[C4H5O2+H]+H+;149.0591:[C9H11O2-2H]+;151.1114:[C10H14O]+H+;167.0709:[C9H13O3-2H]+ UHFFFAOYSA GTKVZLUPHRHIRN 52.77025061661287 87.0428_127.0;149.0591_193.6;151.1114_127.0;167.0709_110.3 4 16 1151 1151_CNP0072014 0.003479796662847658 0.5863028955683754 InChI=1S/C18H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(19)15-16-18(20)21/h2,15-16H,1,3-14H2,(H,20,21) 896.0;908.0;908.0;696.0 2 107.0486:[C]([C])[C][C]C([C]=[C])=O;121.0276:[C]([C])[C]C([C]=[C][C]=O)=O;149.0591:[C]([C])[C][C][C]C([C]=[C][C]=O)=O;151.1114:[C]([C])[C][C][C][C][C]C([C]=[C])=O 294.21949482 CNP0244491 C18H30O3 107.0486:[C7H9O-2H]+;121.0276:[C7H7O2-2H]+;149.0591:[C9H11O2-2H]+;151.1114:[C10H15O]+ UHFFFAOYSA LAIGSRSLYYWKPR 50.83625310307335 107.0486_116.5;121.0276_118.6;149.0591_193.6;151.1114_127.0 4 16 1151 1151_CNP0244491 0.003530897959796348 0.5747921102201692 InChI=1S/C18H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(19)15-16-18(20)21/h7-8,15-16H,2-6,9-14H2,1H3,(H,20,21) 896.0;908.0;908.0;796.0 2 107.0486:[C]([C])[C][C]C([C]=[C])=O;121.0276:[C]([C])[C]C([C]=[C][C]=O)=O;149.0591:[C]([C])[C][C][C]C([C]=[C][C]=O)=O;151.1114:[C]([C])=[C][C][C][C][C][C][C][C]=O 294.21949482 CNP0290503 C18H30O3 107.0486:[C7H9O-2H]+;121.0276:[C7H7O2-2H]+;149.0591:[C9H11O2-2H]+;151.1114:[C10H16O-H]+ UHFFFAOYSA BFEZTQZQUDAAIS 49.83819356456589 107.0486_116.5;121.0276_118.6;149.0591_193.6;151.1114_127.0 4 16 1151 1151_CNP0290503 0.0035088197072810586 0.5061107781233802 InChI=1S/C18H30O3/c1-4-5-8-11-16-14(2)15(3)17(21-16)12-9-6-7-10-13-18(19)20/h4-13H2,1-3H3,(H,19,20) 348.0;796.0;696.0;1772.0 2 87.0428:[C]([C])[C]C(=O)[O];107.0486:c1([C])c([C])[c]oc1[C];151.1114:[C]([C])[C][C]c1c([C])c([C])[c]o1;167.0709:[C]([C][C][C][c]o[c])[C][C]C(=O)[O] 294.21949482 CNP0293564 C18H30O3 87.0428:[C4H7O2]+;107.0486:[C7H8O-H]+;151.1114:[C10H14O]+H+;167.0709:[C9H13O3-2H]+ UHFFFAOYSA RFNALLFQILGKLF 43.88307785847022 87.0428_127.0;107.0486_116.5;151.1114_127.0;167.0709_110.3 4 16 1151 1151_CNP0293564 0.0027538952961099258 0.4885083256993595 InChI=1S/C18H30O3/c1-2-3-8-12-17-15-14-16(19)11-9-6-4-5-7-10-13-18(20)21-17/h14-15,17H,2-13H2,1H3 708.0;1256.0;796.0;1044.0 2 87.0428:[C]([C])[C]C(=O)[O];107.0486:[C]([C])[C][C][C]=[C][C]=O;151.1114:[C]([C][C][C][C]C([C]=[C])=O)[C][C];167.0709:[C]([C])[C][C][C]([C]=[C][C]=O)O[C]=O 294.21949482 CNP0199008 C18H30O3 87.0428:[C4H6O2]+H+;107.0486:[C7H9O-2H]+;151.1114:[C10H16O-H]+;167.0709:[C9H11O3]+ UHFFFAOYSA SSQZBGJHGPTSLK 42.35683138514376 87.0428_127.0;107.0486_116.5;151.1114_127.0;167.0709_110.3 4 16 1151 1151_CNP0199008 0.0035030425814421466 0.4822272881084067 InChI=1S/C18H30O3/c1-5-9-10-14(6-2)13-18(8-4)16(21-18)17(7-3)12-11-15(19)20-17/h11-12,14,16H,5-10,13H2,1-4H3 1144.0;1551.0;1056.0;696.0 2 87.0428:[C]([C])[C]O[C]=O;107.0486:[C]([C])C1([C]=[C][C]O1)[C];151.1114:[C]([C])[C]([C]=[C])[C]1C([C][C])([C])O1;167.0709:[C]([C])[C]1[C](C2([C])[C]=[C]C(=O)O2)O1 294.21949482 CNP0261109 C18H30O3 87.0428:[C4H5O2+H]+H+;107.0486:[C7H8O-H]+;151.1114:[C10H15O]+;167.0709:[C9H10O3]+H+ UHFFFAOYSA UYKLIVZPURVAGU 41.81222480186217 87.0428_127.0;107.0486_116.5;151.1114_127.0;167.0709_110.3 4 16 1151 1151_CNP0261109 0.0030795377901224317 0.4443051237683677 InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,11-12,14-15,17,19H,2-6,8,10,13,16H2,1H3,(H,20,21) 348.0;796.0;348.0 2 87.0428:[C]([C])[C]C(=O)[O];107.0486:[C](=[C])[C]=[C][C]([C]=[C])[O];151.1114:[C]([C])[C][C]=[C][C]([C]=[C][C]=[C])[O] 294.21949482 CNP0053932 C18H30O3 87.0428:[C4H7O2]+;107.0486:[C7H8O-H]+;151.1114:[C10H15O]+ UHFFFAOYSA XLQJTUVHYOEDEB 38.52412788271309 87.0428_127.0;107.0486_116.5;151.1114_127.0 3 16 1151 1151_CNP0053932 0.003604514183956422 0.4443051237683677 InChI=1S/C18H30O3/c1-2-3-7-10-15-13-14-17(19)16(15)11-8-5-4-6-9-12-18(20)21/h13-16H,2-12H2,1H3,(H,20,21) 348.0;796.0;348.0 2 87.0428:[C]([C])[C]C(=O)[O];107.0486:[C]([C])[C]1[C]=[C]C([C]1)=O;151.1114:[C]([C])[C][C][C][C]1[C]=[C]C([C]1)=O 294.21949482 CNP0179416 C18H30O3 87.0428:[C4H7O2]+;107.0486:[C7H8O-H]+;151.1114:[C10H15O]+ UHFFFAOYSA WKABMUFTMQMEAJ 38.52412788271309 87.0428_127.0;107.0486_116.5;151.1114_127.0 3 16 1151 1151_CNP0179416 0.0034051751098808417 0.4443051237683677 InChI=1S/C18H30O3/c1-2-3-4-8-11-14-17(19)15-12-9-6-5-7-10-13-16-18(20)21/h11-12,14-15H,2-10,13,16H2,1H3,(H,20,21) 348.0;796.0;348.0 2 87.0428:[C]([C])[C]C(=O)[O];107.0486:[C]([C])[C]=[C]C([C]=[C])=O;151.1114:[C]([C])[C][C][C][C]=[C]C([C]=[C])=O 294.21949482 CNP0197032 C18H30O3 87.0428:[C4H7O2]+;107.0486:[C7H8O-H]+;151.1114:[C10H15O]+ UHFFFAOYSA PQDJTTDGUJFDQI 38.52412788271309 87.0428_127.0;107.0486_116.5;151.1114_127.0 3 16 1151 1151_CNP0197032 0.003842181427079475 0.4443051237683677 InChI=1S/C18H30O3/c1-4-11-16-14(2)15(3)17(21-16)12-9-7-5-6-8-10-13-18(19)20/h4-13H2,1-3H3,(H,19,20) 348.0;796.0;348.0 2 87.0428:[C]([C])[C]C(=O)[O];107.0486:c1([C])c([C])[c]oc1[C];151.1114:[C]([C])[C]c1c([C])c([C])c([C])o1 294.21949482 CNP0372367 C18H30O3 87.0428:[C4H7O2]+;107.0486:[C7H8O-H]+;151.1114:[C10H15O]+ UHFFFAOYSA NMZGYZMOQZXEOU 38.52412788271309 87.0428_127.0;107.0486_116.5;151.1114_127.0 3 16 1151 1151_CNP0372367 0.002640814036042318 0.4443051237683677 InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h11,14,17,19H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21) 348.0;796.0;348.0 2 87.0428:[C]([C])[C]C(=O)[O];107.0486:[C]([C])C#C[C]=[C][C][O];151.1114:[C]([C])[C][C][C]C#C[C]=[C][C][O] 294.21949482 CNP0423807 C18H30O3 87.0428:[C4H7O2]+;107.0486:[C7H8O-H]+;151.1114:[C10H15O]+ UHFFFAOYSA AUBZNAUZNGCKAN 38.52412788271309 87.0428_127.0;107.0486_116.5;151.1114_127.0 3 16 1151 1151_CNP0423807 0.002912253934661354 0.4443051237683677 InChI=1S/C18H30O3/c1-3-4-11-16-14-15(2)17(21-16)12-9-7-5-6-8-10-13-18(19)20/h14H,3-13H2,1-2H3,(H,19,20) 348.0;796.0;348.0 2 87.0428:[C]([C])[C]C(=O)[O];107.0486:[C]([C])c1[c]c([C])[c]o1;151.1114:[C]([C])[C][C]c1[c]c([C])c([C])o1 294.21949482 CNP0428733 C18H30O3 87.0428:[C4H7O2]+;107.0486:[C7H8O-H]+;151.1114:[C10H15O]+ UHFFFAOYSA FKRZJGPWVXVAFI 38.52412788271309 87.0428_127.0;107.0486_116.5;151.1114_127.0 3 16 1151 1151_CNP0428733 0.002640814036042318 0.4443051237683677 InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h12,15,17,19H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21) 348.0;796.0;348.0 2 87.0428:[C]([C])[C]C(=O)[O];107.0486:C([C])#C[C]=[C][C]([C])[O];151.1114:[C]([C])[C][C][C][C]([C]=[C]C#[C])[O] 294.21949482 CNP0428961 C18H30O3 87.0428:[C4H7O2]+;107.0486:[C7H8O-H]+;151.1114:[C10H15O]+ UHFFFAOYSA FYPCNVCBWHQKJO 38.52412788271309 87.0428_127.0;107.0486_116.5;151.1114_127.0 3 16 1151 1151_CNP0428961 0.0029086429140291457 0.4443051237683677 InChI=1S/C18H30O3/c1-4-16-14-15(3)17(21-16)12-10-8-6-7-9-11-13-18(19)20-5-2/h14H,4-13H2,1-3H3 348.0;796.0;348.0 2 87.0428:[C]([C])OC([C])=O;107.0486:c1([C])[c]c([C])oc1[C];151.1114:[C]([C])c1[c]c([C])c([C][C][C])o1 294.21949482 CNP0433737 C18H30O3 87.0428:[C4H7O2]+;107.0486:[C7H8O-H]+;151.1114:[C10H15O]+ UHFFFAOYSA RRBJIXGODCEJRG 38.52412788271309 87.0428_127.0;107.0486_116.5;151.1114_127.0 3 16 1151 1151_CNP0433737 0.002667074056705205 0.4298568692289905 InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h3-4,8,11,14,19H,2,5-7,9-10,12-13,15-16H2,1H3,(H,20,21) 348.0;1160.0;348.0 2 87.0428:[C]([C])[C]C(=O)[O];107.0486:[C]([C])[C][C]=[C][C]=[C][O];151.1114:[C]([C])[C]=[C][C][C][C]=[C][C]=[C][O] 294.21949482 CNP0084953 C18H30O3 87.0428:[C4H7O2]+;107.0486:[C7H9O-2H]+;151.1114:[C10H15O]+ UHFFFAOYSA YUPHIKSLGBATJK 37.27137076653106 87.0428_127.0;107.0486_116.5;151.1114_127.0 3 16 1151 1151_CNP0084953 0.003414007196307265 0.4298568692289905 InChI=1S/C18H30O3/c1-2-3-4-5-7-10-13-16-17(21-16)14-11-8-6-9-12-15-18(19)20/h3-4,7,10,16-17H,2,5-6,8-9,11-15H2,1H3,(H,19,20) 348.0;1160.0;348.0 2 87.0428:[C]([C])[C]C(=O)[O];107.0486:[C]([C])[C]=[C][C][C]1[C]O1;151.1114:[C]([C])[C]=[C][C][C]=[C][C][C]1[C]O1 294.21949482 CNP0129495 C18H30O3 87.0428:[C4H7O2]+;107.0486:[C7H9O-2H]+;151.1114:[C10H15O]+ UHFFFAOYSA JTEGNNHWOIJBJZ 37.27137076653106 87.0428_127.0;107.0486_116.5;151.1114_127.0 3 16 1151 1151_CNP0129495 0.003774847011533718 0.4298568692289905 InChI=1S/C18H30O3/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21/h3-4,9,11-12,14,17,19H,2,5-8,10,13,15-16H2,1H3,(H,20,21) 348.0;1160.0;348.0 2 87.0428:[C]([C])[C]C(=O)[O];107.0486:[C](=[C])[C]=[C][C]([C][C])[O];151.1114:[C]([C])[C]=[C][C]=[C][C]([C][C]=[C])[O] 294.21949482 CNP0182809 C18H30O3 87.0428:[C4H7O2]+;107.0486:[C7H9O-2H]+;151.1114:[C10H15O]+ UHFFFAOYSA WOZLPPGKSWZLBI 37.27137076653106 87.0428_127.0;107.0486_116.5;151.1114_127.0 3 16 1151 1151_CNP0182809 0.003587637056434969 0.4298568692289905 InChI=1S/C18H30O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h3,8,10-11,16-17H,2,4-7,9,12-15H2,1H3,(H,19,20) 348.0;1160.0;348.0 2 87.0428:[C]([C])[C]C(=O)[O];107.0486:[C](=[C])[C][C]1[C]([C][C])O1;151.1114:[C]([C])[C]=[C][C][C]1[C]([C][C]=[C])O1 294.21949482 CNP0186441 C18H30O3 87.0428:[C4H7O2]+;107.0486:[C7H9O-2H]+;151.1114:[C10H15O]+ UHFFFAOYSA BKKGUKSHPCTUGE 37.27137076653106 87.0428_127.0;107.0486_116.5;151.1114_127.0 3 16 1151 1151_CNP0186441 0.0033470431227711215 0.4298568692289905 InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h3,7,9,11-12,15,17,19H,2,4-6,8,10,13-14,16H2,1H3,(H,20,21) 348.0;1160.0;348.0 2 87.0428:[C]([C])[C]C(=O)[O];107.0486:[C](=[C])[C][C]([C]=[C][C])[O];151.1114:[C]([C])[C]=[C][C][C]([C]=[C][C]=[C])[O] 294.21949482 CNP0192749 C18H30O3 87.0428:[C4H7O2]+;107.0486:[C7H9O-2H]+;151.1114:[C10H15O]+ UHFFFAOYSA KLLGGGQNRTVBSU 37.27137076653106 87.0428_127.0;107.0486_116.5;151.1114_127.0 3 16 1151 1151_CNP0192749 0.0035750618854923887 0.4298568692289905 InChI=1S/C18H30O3/c1-2-16-17(21-16)14-12-10-8-6-4-3-5-7-9-11-13-15-18(19)20/h4,6,10,12,16-17H,2-3,5,7-9,11,13-15H2,1H3,(H,19,20) 348.0;1160.0;348.0 2 87.0428:[C]([C])[C]C(=O)[O];107.0486:[C]([C])[C]=[C][C][C]1[C]O1;151.1114:[C]([C])[C]1[C]([C][C]=[C][C][C]=[C])O1 294.21949482 CNP0234143 C18H30O3 87.0428:[C4H7O2]+;107.0486:[C7H9O-2H]+;151.1114:[C10H15O]+ UHFFFAOYSA HKSDVVJONLXYKL 37.27137076653106 87.0428_127.0;107.0486_116.5;151.1114_127.0 3 16 1151 1151_CNP0234143 0.0036928272472959364 0.4274447492773419 InChI=1S/C18H30O3/c19-17-14-13-16(15-17)11-9-7-5-3-1-2-4-6-8-10-12-18(20)21/h15H,1-14H2,(H,20,21) 348.0;1244.0;348.0 2 87.0428:[C]([C])[C]C(=O)[O];107.0486:[C]([C])[C][C][C]=[C][C]=O;151.1114:[C]([C])[C][C][C]C=1[C][C]C([C]1)=O 294.21949482 CNP0247023 C18H30O3 87.0428:[C4H7O2]+;107.0486:[C7H9O-2H]+;151.1114:[C10H15O]+ UHFFFAOYSA UGTCOILQUYCYAW 37.06222436574771 87.0428_127.0;107.0486_116.5;151.1114_127.0 3 16 1151 1151_CNP0247023 0.0033729881190577796 0.4171697728745158 InChI=1S/C18H30O3/c1-2-17-16(19)14-12-10-8-6-4-3-5-7-9-11-13-15-18(20)21-17/h4,6,10,12,16-17,19H,2-3,5,7-9,11,13-15H2,1H3 696.0;796.0;1044.0 2 87.0428:[C]([C])[C]O[C]=O;151.1114:[C]([C][C][C])=[C][C][C]=[C][C][C][O];167.0709:[C](=[C])[C][C]=[C][C][C]([C]O[C]=O)[O] 294.21949482 CNP0149502 C18H30O3 87.0428:[C4H6O2]+H+;151.1114:[C10H16O-H]+;167.0709:[C9H11O3]+ UHFFFAOYSA FYQCXLILPFHHCJ 36.17131745570115 87.0428_127.0;151.1114_127.0;167.0709_110.3 3 16 1151 1151_CNP0149502 0.003441899074554332 0.4105518339732328 InChI=1S/C18H30O3/c1-3-5-7-9-10-12-15-14-17(19)16(18(20)21-15)13-11-8-6-4-2/h14,19H,3-13H2,1-2H3 1508.0;1056.0;696.0 2 87.0428:[C]([C])[c]oc=O;151.1114:[C]([C])[C][C][C][C][c]c([c][c])[O];167.0709:[C]([C])[C][C]c1c([c][c]oc1=O)[O] 294.21949482 CNP0266951 C18H30O3 87.0428:[C4H4O2+2H]+H+;151.1114:[C10H15O]+;167.0709:[C9H10O3]+H+ UHFFFAOYSA SJGBVXPXTMNDDG 35.59749934982236 87.0428_127.0;151.1114_127.0;167.0709_110.3 3 16 1151 1151_CNP0266951 0.0025223391645299207 0.4030058557042936 InChI=1S/C18H30O3/c1-2-3-4-5-6-7-8-9-11-16(19)14-15-17-12-10-13-18(20)21-17/h6-7,9,11,16-17,19H,2-5,8,10,12-15H2,1H3 708.0;796.0;1244.0 2 87.0428:[C][C][C]C(=O)[O];151.1114:[C]([C])[C][C][C]=[C][C][C]=[C][C][O];167.0709:[C]([C])=[C][C]([C][C][C]([C])O[C]=O)[O] 294.21949482 CNP0231851 C18H30O3 87.0428:[C4H6O2]+H+;151.1114:[C10H16O-H]+;167.0709:[C9H13O3-2H]+ UHFFFAOYSA VLPHJTSSBQZBFD 34.94321422844631 87.0428_127.0;151.1114_127.0;167.0709_110.3 3 16 1151 1151_CNP0231851 0.003205922715838979 0.3859345807070951 InChI=1S/C18H30O3/c1-5-9-10-14(6-2)12-17(7-3)13-18(8-4)15(20-17)11-16(19)21-18/h9-10,14-15H,5-8,11-13H2,1-4H3 1492.0;1256.0;796.0 2 87.0428:[C]([C])[C]O[C]=O;151.1114:[C]([C])[C]([C]=[C][C])[C][C]([C][C])[O];167.0709:[C]([C])C12[C][C]([C])O[C]2[C]C(=O)O1 294.21949482 CNP0323391 C18H30O3 87.0428:[C4H5O2+H]+H+;151.1114:[C10H17O-2H]+;167.0709:[C9H12O3-H]+ UHFFFAOYSA CUKSEWOBMWHBEW 33.46302427354519 87.0428_127.0;151.1114_127.0;167.0709_110.3 3 16 1151 1151_CNP0323391 0.0028442246815374985 0.3768521382670077 InChI=1S/C18H30O3/c1-2-3-4-5-8-11-14-17(19)15-12-9-6-7-10-13-16-18(20)21/h12,15,17,19H,2-5,7-8,10-11,13-14,16H2,1H3,(H,20,21) 348.0;708.0;696.0 2 87.0428:[C]([C])[C]C(=O)[O];107.0486:[C](C#[C])[C][C][C][C]=O;151.1114:[C]([C])[C][C][C][C]([C]=[C]C#[C])[O] 294.21949482 CNP0307846 C18H30O3 87.0428:[C4H7O2]+;107.0486:[C7H7O]+;151.1114:[C10H14O]+H+ UHFFFAOYSA FPBPRIGRWBZTAC 32.675517771072975 87.0428_127.0;107.0486_116.5;151.1114_127.0 3 16 1151 1151_CNP0307846 0.0027500220931698204 0.3718101507323532 InChI=1S/C18H30O3/c1-2-3-4-5-7-10-13-16-21-17-14-11-8-6-9-12-15-18(19)20/h7,10,13-14,16-17H,2-6,8-9,11-12,15H2,1H3,(H,19,20) 348.0;796.0;696.0 2 87.0428:[C]([C])[C]C(=O)[O];107.0486:[C]([C])=[C][C]=[C]O[C]=[C];151.1114:[C]([C])[C][C][C]=[C][C]=[C]O[C]=[C] 294.21949482 CNP0081213 C18H30O3 87.0428:[C4H7O2]+;107.0486:[C7H8O-H]+;151.1114:[C10H14O]+H+ UHFFFAOYSA HHZKKFXQEIBVEV 32.23834484153157 87.0428_127.0;107.0486_116.5;151.1114_127.0 3 16 1151 1151_CNP0081213 0.003472552562491531 0.3718101507323532 InChI=1S/C18H30O3/c1-2-3-4-5-6-7-8-11-14-17(19)15-12-9-10-13-16-18(20)21/h7-8,17,19H,2-6,9-10,12-13,15-16H2,1H3,(H,20,21) 348.0;796.0;696.0 2 87.0428:[C]([C])[C]C(=O)[O];107.0486:[C]([C])[C]=[C]C#C[C][O];151.1114:[C]([C])[C][C][C][C]=[C]C#C[C][O] 294.21949482 CNP0256388 C18H30O3 87.0428:[C4H7O2]+;107.0486:[C7H8O-H]+;151.1114:[C10H14O]+H+ UHFFFAOYSA OTAWOAZBNLPFQR 32.23834484153157 87.0428_127.0;107.0486_116.5;151.1114_127.0 3 16 1151 1151_CNP0256388 0.0027676440385750447 0.3684319554286059 InChI=1S/C18H30O3/c1-11(19)13-14(21-13)15-17(4)9-6-8-16(2,3)12(17)7-10-18(15,5)20/h12-15,20H,6-10H2,1-5H3 448.0;1244.0;1592.0 2 87.0428:C([C])([C]1[C]O1)=O;151.1114:[C]([C])C1([C])[C][C][C]C([C])([C]1)[O];167.0709:C([C])([C]1[C]([C]([C][C])[C]([C])[O])O1)=O 294.21949482 CNP0198017 C18H30O3 87.0428:[C4H5O2+H]+H+;151.1114:[C10H17O-2H]+;167.0709:[C9H13O3-2H]+ UHFFFAOYSA NPZLRLSICAXOCO 31.94543345939277 87.0428_127.0;151.1114_127.0;167.0709_110.3 3 16 1151 1151_CNP0198017 0.002663327299476124 0.3664661359149951 InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8-9,11-12,14,17,19H,2-5,7,10,13,15-16H2,1H3,(H,20,21) 348.0;908.0;696.0 2 87.0428:[C]([C])[C]C(=O)[O];107.0486:[C]([C][C][C][C][C]=O)=[C];151.1114:[C]([C])[C]=[C][C]=[C][C]([C][C]=[C])[O] 294.21949482 CNP0144469 C18H30O3 87.0428:[C4H7O2]+;107.0486:[C7H9O-2H]+;151.1114:[C10H14O]+H+ UHFFFAOYSA JIYAONITMKZUHD 31.774984193144483 87.0428_127.0;107.0486_116.5;151.1114_127.0 3 16 1151 1151_CNP0144469 0.003125356686474338 0.3664661359149951 InChI=1S/C18H30O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h4-5,8,11,16-17H,2-3,6-7,9-10,12-15H2,1H3,(H,19,20) 348.0;908.0;696.0 2 87.0428:[C]([C])[C]C(=O)[O];107.0486:[C](=[C])[C][C][C][C][C]=O;151.1114:[C]=[C][C][C]=[C][C][C]1[C]([C][C])O1 294.21949482 CNP0211093 C18H30O3 87.0428:[C4H7O2]+;107.0486:[C7H9O-2H]+;151.1114:[C10H14O]+H+ UHFFFAOYSA TVHXKPMFCYEQTM 31.774984193144483 87.0428_127.0;107.0486_116.5;151.1114_127.0 3 16 1151 1151_CNP0211093 0.0035078479888762805 0.3664661359149951 InChI=1S/C18H30O3/c1-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21-2/h6-9,12,15,17,19H,3-5,10-11,13-14,16H2,1-2H3 348.0;908.0;696.0 2 87.0428:[C]([C])C(=O)O[C];107.0486:[C]([C])=[C][C][C][C][C]=O;151.1114:[C]([C][C]=[C][C]=[C][C]([C][C])[O])=[C] 294.21949482 CNP0386724 C18H30O3 87.0428:[C4H7O2]+;107.0486:[C7H9O-2H]+;151.1114:[C10H14O]+H+ UHFFFAOYSA LHXZOGRKPMWMPS 31.774984193144483 87.0428_127.0;107.0486_116.5;151.1114_127.0 3 16 1151 1151_CNP0386724 0.0032716936889437397 0.3664661359149951 InChI=1S/C18H30O3/c1-2-3-4-8-11-14-17(19)15-12-9-6-5-7-10-13-16-18(20)21/h5-6,11-12,14-15,17,19H,2-4,7-10,13,16H2,1H3,(H,20,21) 348.0;908.0;696.0 2 87.0428:[C]([C])[C]C(=O)[O];107.0486:[C]=[C][C][C][C][C][C]=O;151.1114:[C](=[C])[C][C]=[C][C]([C]=[C][C][C])[O] 294.21949482 CNP0426090 C18H30O3 87.0428:[C4H7O2]+;107.0486:[C7H9O-2H]+;151.1114:[C10H14O]+H+ UHFFFAOYSA TWTHFEGWSHYELZ 31.774984193144483 87.0428_127.0;107.0486_116.5;151.1114_127.0 3 16 1151 1151_CNP0426090 0.0030940863915979912 0.3610182392312359 InChI=1S/C18H30O3/c1-6-7-8-16-17-12(2)9-13(3)18(11-21-16,14(17)4)10-20-15(5)19/h9,13-14,16-17H,6-8,10-11H2,1-5H3 1492.0;1056.0;1244.0 2 87.0428:C([C])(=O)O[C][C];151.1114:C1([C])=[C][C]([C])[C]([C][O])[C]([C])[C]1;167.0709:[C]1([C])[C][C]O[C][C]1[C]OC([C])=O 294.21949482 CNP0222610 C18H30O3 87.0428:[C4H5O2+H]+H+;151.1114:[C10H15O]+;167.0709:[C9H13O3-2H]+ UHFFFAOYSA PTOBLQWYQHCBCQ 31.30261631505905 87.0428_127.0;151.1114_127.0;167.0709_110.3 3 16 1151 1151_CNP0222610 0.002822713861185215 0.3552351916589628 InChI=1S/C18H30O3/c1-17(19)15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18(20)21/h2-3,5,7,9,11,17,19H,4,6,8,10,12-16H2,1H3,(H,20,21) 348.0;348.0 2 87.0428:[C]([C])[C]C(=O)[O];151.1114:[C](=[C])[C]=[C][C]=[C][C][C][C]([C])[O] 294.21949482 CNP0183394 C18H30O3 87.0428:[C4H7O2]+;151.1114:[C10H15O]+ UHFFFAOYSA IULIULPFRYVHEC 30.801188687269168 87.0428_127.0;151.1114_127.0 2 16 1151 1151_CNP0183394 0.0031427797560122195 0.3552351916589628 InChI=1S/C18H30O3/c19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(20)21/h1-3,5,7,9,19H,4,6,8,10-17H2,(H,20,21) 348.0;348.0 2 87.0428:[C]([C])[C]C(=O)[O];151.1114:[C]=[C][C]=[C][C]=[C][C][C][C][C][O] 294.21949482 CNP0214249 C18H30O3 87.0428:[C4H7O2]+;151.1114:[C10H15O]+ UHFFFAOYSA YPHQMIRXEFDOQM 30.801188687269168 87.0428_127.0;151.1114_127.0 2 16 1151 1151_CNP0214249 0.00309792677339924 0.3552351916589628 InChI=1S/C18H30O3/c1-17(19)15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18(20)21/h2-3,7,9,13,15,17,19H,4-6,8,10-12,14,16H2,1H3,(H,20,21) 348.0;348.0 2 87.0428:[C]([C])[C]C(=O)[O];151.1114:[C](=[C])[C][C]=[C][C][C]=[C][C]([C])[O] 294.21949482 CNP0287815 C18H30O3 87.0428:[C4H7O2]+;151.1114:[C10H15O]+ UHFFFAOYSA PSQSSLVXOIJSMX 30.801188687269168 87.0428_127.0;151.1114_127.0 2 16 1151 1151_CNP0287815 0.0033499735939928527 0.3541144616079019 InChI=1S/C18H30O3/c1-11(2)13-6-7-18(5)14(13)8-12(10-19)9-15-16(18)21-17(3,4)20-15/h8,11,13-16,19H,6-7,9-10H2,1-5H3 1144.0;1044.0;1516.0 2 87.0428:[C]1[C]O[C]([C])O1;151.1114:[C]1[C][C][C]([C]=C([C])[C][O])[C]1[C];167.0709:C1(=[C][C][C]([C])[C]([C]([C]1)[O])[O])[C][O] 294.21949482 CNP0243521 C18H30O3 87.0428:[C4H5O2+H]+H+;151.1114:[C10H15O]+;167.0709:[C9H12O3-H]+ UHFFFAOYSA NRNQVCNAWNDYOT 30.70401414324663 87.0428_127.0;151.1114_127.0;167.0709_110.3 3 16 1151 1151_CNP0243521 0.002696160559098307 0.2853199958269634 InChI=1S/C18H30O3/c1-12(19)7-8-13-17(4)10-6-9-16(2,3)14(17)11-15(20)18(13,5)21/h7-8,13-15,20-21H,6,9-11H2,1-5H3 796.0;1056.0;1244.0 2 87.0428:[C]([C])([C]([C])[O])[O];107.0486:[C](=[C]C([C])=O)[C][C][C];151.1114:[C]1[C][C][C]([C])[C]([C][C][O])[C]1[C] 294.21949482 CNP0213443 C18H30O3 87.0428:[C4H8O2-H]+;107.0486:[C7H7O]+;151.1114:[C10H17O-2H]+ UHFFFAOYSA BQUAFPABUCARCY 24.739089015015445 87.0428_127.0;107.0486_116.5;151.1114_127.0 3 16 1151 1151_CNP0213443 0.0028895620562842898 0.2826167460107197 InChI=1S/C18H30O3/c1-16-15-17(18(20)21-16)13-11-9-7-5-3-2-4-6-8-10-12-14-19/h14-16H,2-13H2,1H3 1060.0;1256.0;1056.0 2 87.0428:[C]([C])([C])O[C]=O;107.0486:[C]([C])[C][C]C(=[C])[C]=O;151.1114:[C]([C])[C][C][C][C][C]C(=[C])[C]=O 294.21949482 CNP0139288 C18H30O3 87.0428:[C4H5O2+H]+H+;107.0486:[C7H9O-2H]+;151.1114:[C10H15O]+ UHFFFAOYSA CWCAGZXBGYHWNE 24.50469977201813 87.0428_127.0;107.0486_116.5;151.1114_127.0 3 16 1151 1151_CNP0139288 0.0031491166023780693 0.2437179140534376 InChI=1S/C18H30O3/c1-7-17(19)21-16(12-14(3)4)13-15(5)10-9-11-18(6,20)8-2/h8,10,12,16,20H,2,7,9,11,13H2,1,3-6H3 696.0;808.0 2 87.0428:[C]([C])C(=O)O[C];151.1114:[C]([C])=C([C])[C][C]([C]=C([C])[C])[O] 294.21949482 CNP0137910 C18H30O3 87.0428:[C4H6O2]+H+;151.1114:[C10H16O-H]+ UHFFFAOYSA WYWLOZXPFDNZML 21.131919453617517 87.0428_127.0;151.1114_127.0 2 16 1151 1151_CNP0137910 0.002534931425384673 0.2437179140534376 InChI=1S/C18H30O3/c1-7-18(6,20)12-8-9-15(4)13-17(21-16(5)19)11-10-14(2)3/h7,9-11,14,17,20H,1,8,12-13H2,2-6H3 696.0;808.0 2 87.0428:C([C])(=O)O[C][C];151.1114:[C](=[C][C]([C])[C])[C]([C]C([C])=[C])[O] 294.21949482 CNP0346606 C18H30O3 87.0428:[C4H6O2]+H+;151.1114:[C10H16O-H]+ UHFFFAOYSA HWGBMUWLOSWPLI 21.131919453617517 87.0428_127.0;151.1114_127.0 2 16 1151 1151_CNP0346606 0.0025089736045216748 0.2346875365002661 InChI=1S/C18H30O3/c19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(20)21/h6,8,10,12,14,16,19H,1-5,7,9,11,13,15,17H2,(H,20,21) 808.0;1191.0 2 107.0486:[C](=[C])[C]=[C][C]=[C][C]=O;151.1114:[C]([C])[C][C]=[C][C]=[C][C]=[C][C][O] 294.21949482 CNP0251570 C18H30O3 107.0486:[C7H5O+H]+H+;151.1114:[C10H13O+H]+H+ UHFFFAOYSA ZALZJWKAEHMXRH 20.3489273135833 107.0486_116.5;151.1114_127.0 2 16 1151 1151_CNP0251570 0.002737732527990041 0.2307742985799365 InChI=1S/C18H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(19)18(20)21/h3-4,6-7,9-10,17,19H,2,5,8,11-16H2,1H3,(H,20,21) 808.0;896.0 2 87.0428:[C]([C])[C]C(=O)[O];151.1114:[C]([C])=[C][C][C][C][C][C][C][C][O] 294.21949482 CNP0304800 C18H30O3 87.0428:[C4H5O2+H]+H+;151.1114:[C10H17O-2H]+ UHFFFAOYSA JQXGCBKGIBTCHY 20.00962427606791 87.0428_127.0;151.1114_127.0 2 16 1151 1151_CNP0304800 0.003063474461687246 0.2191841513655201 InChI=1S/C18H30O3/c1-15(2)11-7-9-18(10-20-16(3,4)21-18)12-6-8-17(5,19)14(12)13(11)15/h11-14,19H,6-10H2,1-5H3 808.0;1044.0 2 87.0428:C([C])([C])(O[C])[O];151.1114:[C]1[C][C][C]([C]2[C][C]2[C])C1([C])[O] 294.21949482 CNP0204739 C18H30O3 87.0428:[C4H8O2-H]+;151.1114:[C10H15O]+ UHFFFAOYSA XXSUKBDTENQZKX 19.00468355046776 87.0428_127.0;151.1114_127.0 2 16 1151 1151_CNP0204739 0.002235989865909778 0.2048364803715646 InChI=1S/C18H30O3/c1-16-7-2-3-14(20)13(16)6-8-17-9-12(4-5-15(16)17)18(21,10-17)11-19/h12-15,19-21H,2-11H2,1H3 1392.0;1044.0 2 87.0428:[C]([C])[C]([C][O])[O];151.1114:[C]1[C][C]2[C]C([C][C])([C][C]2[O])[C]1 294.21949482 CNP0092342 C18H30O3 87.0428:[C4H7O2]+;151.1114:[C10H14O]+H+ UHFFFAOYSA BMOGLKGVEPTWEO 17.76064767822247 87.0428_127.0;151.1114_127.0 2 16 1151 1151_CNP0092342 0.0022035746154851466 0.2048364803715646 InChI=1S/C18H30O3/c1-15-5-4-8-17(21,11-15)13-9-16(6-2-3-7-16)18(13,12-19)14(20)10-15/h13-14,19-21H,2-12H2,1H3 1392.0;1044.0 2 87.0428:[C]([C])([C][C][O])[O];151.1114:[C]1[C][C]C2([C]1)[C][C][C]2[C]([C])[O] 294.21949482 CNP0416849 C18H30O3 87.0428:[C4H7O2]+;151.1114:[C10H14O]+H+ UHFFFAOYSA RLXIIDVTPCQPSG 17.76064767822247 87.0428_127.0;151.1114_127.0 2 16 1151 1151_CNP0416849 0.0021999509840472907 0.1995079331691066 InChI=1S/C18H30O3/c1-16(2)14-7-6-12-10-20-17(3,4)21-11-13(12)18(14,5)9-8-15(16)19/h6,13-15,19H,7-11H2,1-5H3 808.0;1392.0 2 87.0428:C([C])([C])(O[C])[O];151.1114:[C]1[C]=[C][C]C([C])([C][C][C][O])[C]1 294.21949482 CNP0220717 C18H30O3 87.0428:[C4H8O2-H]+;151.1114:[C10H14O]+H+ UHFFFAOYSA LQOFNPZEGRZRPE 17.29862817208779 87.0428_127.0;151.1114_127.0 2 16 1151 1151_CNP0220717 0.0024048710608008906 0.1978647716846953 InChI=1S/C18H30O3/c1-11-9-14(20-12(2)19)15-17(11,5)10-13-7-8-18(15,6)21-16(13,3)4/h11,13-15H,7-10H2,1-6H3 696.0;1539.0 2 87.0428:C([C])(=O)O[C][C];151.1114:[C]1([C])[C][C]([C]C1([C])[C])O[C][C] 294.21949482 CNP0252024 C18H30O3 87.0428:[C4H6O2]+H+;151.1114:[C10H16O-H]+ UHFFFAOYSA PRCDDNKVZQBPNG 17.156155443840774 87.0428_127.0;151.1114_127.0 2 16 1151 1151_CNP0252024 0.0022317137165106518 0.1871347522903768 InChI=1S/C18H30O3/c1-6-20-16-13(3)15-17(4)12(2)8-7-9-14(17)10-11-18(15,19-5)21-16/h9,12-13,15-16H,6-8,10-11H2,1-5H3 1056.0;1504.0 2 87.0428:[C]([C])[C](O[C])[O];151.1114:[C]([C][C]=[C][C][C][C]O[C])[C][C] 294.21949482 CNP0338839 C18H30O3 87.0428:[C4H7O2]+;151.1114:[C10H16O-H]+ UHFFFAOYSA PMHIXAUIZGLZBG 16.22579336333004 87.0428_127.0;151.1114_127.0 2 16 1151 1151_CNP0338839 0.0023118284057069716 0.180800275899892 InChI=1S/C18H30O3/c1-15-8-4-6-12-10-16(15,2)18(20,11-21-3)17(14(12)15)9-5-7-13(17)19/h12-14,19-20H,4-11H2,1-3H3 1392.0;1492.0 2 87.0428:[C]([C]O[C])([C])[O];151.1114:[C]1[C][C][C]([C]1[O])[C][C]([C])[C][C] 294.21949482 CNP0371682 C18H30O3 87.0428:[C4H6O2]+H+;151.1114:[C10H16O-H]+ UHFFFAOYSA SWDAGTBJDSMABM 15.676553290500523 87.0428_127.0;151.1114_127.0 2 16 1151 1151_CNP0371682 0.0021941699533645866 0.1767343216641549 InChI=1S/C18H30O3/c1-18-8-12(20)7-15(18)14-4-2-10-6-11(19)3-5-13(10)17(14)16(21)9-18/h10-17,19-21H,2-9H2,1H3 796.0 2 151.1114:[C]1[C][C]2[C][C]([C][C][C]2[C][C]1)[O] 294.21949482 CNP0347650 C18H30O3 151.1114:[C10H16O-H]+ UHFFFAOYSA KRXUBJDPPIWBJD 15.324008760709203 151.1114_127.0 1 16 1151 1151_CNP0347650 0.0021554943126513206 0.155582521161116 InChI=1S/C18H30O3/c1-16-4-2-5-18(21,11-16)13-8-17(15(13)14(20)9-16)6-3-12(7-17)10-19/h12-15,19-21H,2-11H2,1H3 1044.0 2 151.1114:[C]1[C][C][C]C12[C][C][C]2[C]([C])[O] 294.21949482 CNP0089288 C18H30O3 151.1114:[C10H15O]+ UHFFFAOYSA ISRUEVDBKYNTDC 13.490010852655551 151.1114_127.0 1 16 1151 1151_CNP0089288 0.002106731244789408 0.1547490521534814 InChI=1S/C18H30O3/c1-12(2)18(20)11-10-16(5)9-7-8-13(3)17(16,6)15(18)21-14(4)19/h12,15,20H,3,7-11H2,1-2,4-6H3 1056.0 2 151.1114:[C]1[C][C][C]([C])C([C])(C1=[C])[C][O] 294.21949482 CNP0104006 C18H30O3 151.1114:[C10H15O]+ UHFFFAOYSA IOGKCWCSLWPEGF 13.417743699029094 151.1114_127.0 1 16 1151 1151_CNP0104006 0.002297942421828307 0.1315463166894433 InChI=1S/C18H30O3/c1-15-8-4-6-12-10-13(15)17(9-5-7-14(17)19)18(20,11-21-3)16(12,15)2/h12-14,19-20H,4-11H2,1-3H3 1492.0 2 151.1114:[C]1[C][C][C]([C][C]([C])[C][C])[C]1[O] 294.21949482 CNP0093163 C18H30O3 151.1114:[C10H16O-H]+ UHFFFAOYSA UUORLUZANDRGRZ 11.40591646493361 151.1114_127.0 1 16 1151 1151_CNP0093163 0.0020996984367885794 0.0 InChI=1S/C17H30N2S/c1-3-5-19(6-4-2)16(20)18-17-10-13-7-14(11-17)9-15(8-13)12-17/h13-15H,3-12H2,1-2H3,(H,18,20) 2 294.21296995999995 CNP0156398 C17H30N2S UHFFFAOYSA CDUSGFGZFHDOIV 0.0 0 16 1151 1151_CNP0156398 0.0017260151202145285 1.0 InChI=1S/C22H28O4/c1-13-6-5-7-18-16(13)9-8-14(2)22(18,4)12-17-19(24)10-11-20(25)21(17)26-15(3)23/h6,10-11,14,16,18H,5,7-9,12H2,1-4H3 708.0;1044.0;1091.0;1244.0;1144.0;1303.0;360.0;696.0;460.0;796.0;1060.0 2 107.0012:[C]1=[C]C([C]=[C]C1=O)=O;135.1182:[C]=1[C][C][C][C]([C][C][C][C])[C]1;149.012:[C]1=[C]C([C]=C(C1=O)O[C][C])=O;245.0757:[C][C][C][C]([C])[C]C=1C([C]=[C]C(C1OC([C])=O)=O)=O;246.0829:[C][C][C][C]([C])[C]C=1C([C]=[C]C(C1OC([C])=O)=O)=O;279.1637:[C]=1[C][C][C]2[C]([C][C][C]([C])C2([C])[C]C=3[C][C]=[C]C([C]3)=O)C1[C];297.1735:[C]=1[C][C][C]2[C]([C][C][C]([C])C2([C])[C]C=3C([C]=[C]C([C]3)=O)=O)C1[C];303.1841:[C]=1[C][C][C]2[C]([C][C][C]([C])C2([C])[C]C([C]=O)=[C]OC([C])=O)C1[C];315.1844:[C]=1[C][C][C]2[C]([C][C][C]([C])C2([C])[C]C=3C([C]=[C]C(C3[O])=O)=O)C1[C];327.1982:[C]=1[C][C][C]2[C]([C][C][C]([C])C2([C])[C][C]=C(C([C]=[C])=O)OC([C])=O)C1[C];345.2109:[C]([C])[C]1[C]([C][C][C]([C])C1([C])[C]C=2C([C]=[C]C(C2OC([C])=O)=O)=O)[C][C] 356.198759376 CNP0430546 C22H28O4 107.0012:[C6H2O2]+H+;135.1182:[C10H15]+;149.012:[C8H5O3]+;245.0757:[C14H15O4-2H]+;246.0829:[C14H15O4-H]+;279.1637:[C20H25O-2H]+;297.1735:[C20H25O2]+;303.1841:[C19H26O3]+H+;315.1844:[C20H25O3+H]+H+;327.1982:[C21H28O3-H]+;345.2109:[C21H27O4+H]+H+ UHFFFAOYSA JWJLIQZDNRPDFM 767.7993505526507 107.0012_338.1;135.1182_345.8;149.012_407.3;245.0757_507.2;246.0829_338.1;279.1637_399.6;297.1735_768.5;303.1841_399.6;315.1844_999.0;327.1982_415.0;345.2109_322.8 11 15 1291 1291_CNP0430546 1.0 0.94372784480538 InChI=1S/C22H28O4/c1-12-6-7-15-8-9-17-19(22(15,4)5)21(25)18(20(17)24)13(2)11-16(10-12)26-14(3)23/h11,15-16,18H,1,6-10H2,2-5H3 696.0;1392.0;1392.0;1392.0;1392.0;1303.0;360.0;1392.0;460.0;796.0;1060.0 2 87.0432:C([C])(=O)O[C][C];107.0012:C1([C])=[C]C([C]C1=O)=O;135.1182:[C]([C])[C]([C])C([C])([C])[C]=[C][C];245.0757:[C](=[C])[C][C]([C]=C([C])[C]1C([C]=[C]C1=O)=O)OC([C])=O;246.0829:[C](=[C])[C][C]([C]=C([C])[C]1C([C]=[C]C1=O)=O)OC([C])=O;279.1637:[C]1[C]C(=[C])[C][C][C]=C([C])[C]2[C]C=3[C][C][C]1C([C])([C])C3C2=O;297.1735:[C]1[C]C(=[C])[C][C][C]=C([C])[C]2C(C=3[C][C][C]1C([C])([C])C3C2=O)=O;303.1841:[C]([C])[C]1[C][C][C]=C(C([C]C([C])=[C][C]([C])OC([C])=O)=O)C1([C])[C];315.1844:[C]1[C]C(=[C])[C][C]([C]=C([C])[C]2C(C=3[C][C][C]1C([C])([C])C3C2=O)=O)[O];327.1982:[C]1[C]C(=[C])[C][C]([C]=C([C])[C]C(C2=[C][C][C][C]1C2([C])[C])=O)OC([C])=O;345.2109:[C]([C]C(=[C])[C][C]OC([C])=O)[C]1[C][C]C2=C(C([C]([C][C])C2=O)=O)C1([C])[C] 356.198759376 CNP0302913 C22H28O4 87.0432:[C4H6O2]+H+;107.0012:[C6H3O2]+;135.1182:[C10H15]+;245.0757:[C14H13O4]+;246.0829:[C14H13O4]+H+;279.1637:[C20H25O-2H]+;297.1735:[C20H25O2]+;303.1841:[C19H26O3]+H+;315.1844:[C20H25O3+H]+H+;327.1982:[C21H28O3-H]+;345.2109:[C21H27O4+H]+H+ UHFFFAOYSA VJHLWHCWWJFDGL 724.5936263400235 87.0432_391.9;107.0012_338.1;135.1182_345.8;245.0757_507.2;246.0829_338.1;279.1637_399.6;297.1735_768.5;303.1841_399.6;315.1844_999.0;327.1982_415.0;345.2109_322.8 11 15 1291 1291_CNP0302913 0.0016817365286291347 0.916023004467453 InChI=1S/C22H28O4/c1-14-17(8-7-16-9-12-25-13-16)22(5)11-6-10-21(3,4)20(22)18(24)19(14)26-15(2)23/h7-9,12-13,17,20H,6,10-11H2,1-5H3 1244.0;1392.0;1392.0;1303.0;360.0;1324.0;460.0;796.0;1324.0 2 135.1182:[C]1[C][C]C([C])([C])[C]C1([C])[C];245.0757:[C](=[C]c1[c][c]o[c]1)[C]C([C])=C(C([C])=O)OC([C])=O;246.0829:[C](=[C]c1[c][c]o[c]1)[C]C([C])=C(C([C])=O)OC([C])=O;279.1637:[C](=[C]c1[c][c]o[c]1)[C]2C([C])=[C][C][C]3C([C])([C])[C][C][C]C23[C];297.1735:[C](=[C]c1[c][c]o[c]1)[C]2C([C])=[C]C([C]3C([C])([C])[C][C][C]C23[C])=O;303.1841:[C](=[C][c])[C]1C([C])=C(C([C]2C([C])([C])[C][C][C]C12[C])=O)OC([C])=O;315.1844:[C](=[C]c1[c][c]o[c]1)[C]2C([C])=C(C([C]3C([C])([C])[C][C][C]C23[C])=O)[O];327.1982:[C](=[C]c1[c][c]o[c]1)[C](C([C])=[C]OC([C])=O)C2([C])[C][C][C]C([C])([C])[C]2;345.2109:[C](=[C][c][c]o[c])[C]1C([C])=C(C([C]2C([C])([C])[C][C][C]C12[C])=O)OC([C])=O 356.198759376 CNP0165540 C22H28O4 135.1182:[C10H17-2H]+;245.0757:[C14H13O4]+;246.0829:[C14H13O4]+H+;279.1637:[C20H25O-2H]+;297.1735:[C20H25O2]+;303.1841:[C19H25O3+H]+H+;315.1844:[C20H25O3+H]+H+;327.1982:[C21H28O3-H]+;345.2109:[C21H27O4+H]+H+ UHFFFAOYSA ZZMOWNDJRNFDCJ 703.3218679213983 135.1182_345.8;245.0757_507.2;246.0829_338.1;279.1637_399.6;297.1735_768.5;303.1841_399.6;315.1844_999.0;327.1982_415.0;345.2109_322.8 9 15 1291 1291_CNP0165540 0.0016337316652279576 0.8778512747311534 InChI=1S/C22H28O4/c1-16(2)6-4-8-18(15-23)9-5-7-17(3)10-11-19-14-20(24)12-13-21(19)22(25)26/h6,9-10,12-15,24H,4-5,7-8,11H2,1-3H3,(H,25,26) 1584.0;796.0;2036.0;1772.0;1672.0;896.0;796.0;1324.0;896.0;348.0;1324.0 2 107.0012:[c]([c][c][c])[c]C([O])=O;135.1182:[C]([C][C][C]=[C][C][C])=C([C])[C];149.012:[C]([C])[c]c([c][c][c][O])C([O])=O;245.0757:[C]([C][C]=[C][C]=O)C([C])=[C][C]c([c][c][O])[c]C([O])=O;246.0829:[C]([C][C]=[C][C]=O)C([C])=[C][C]c([c][c][O])[c]C([O])=O;279.1637:[C]([C][C][C]=[C][C][C]C([C])=[C][C]c1[c]c([c][c][c]1)[O])=C([C])[C];297.1735:[C]([C][C]C(=[C][C][C]C([C])=[C][C]c1[c]c([c][c][c]1)[O])[C]=O)=[C][C];303.1841:[C]([C][C]C(=[C][C][C]C([C])=[C][C][c]c([c])C([O])=O)[C]=O)=C([C])[C];315.1844:[C]([C][C][C]=[C][C][C]C([C])=[C][C]c1[c]c([c][c]c1C([O])=O)[O])=[C][C];327.1982:[C]([C][C][C]=[C][C][C]C([C])=[C][C]c1[c]c([c][c]c1C([O])=O)[O])=C([C])[C];345.2109:[C]([C][C]C(=[C][C][C]C([C])=[C][C]c([c][c][O])c([c])C([O])=O)[C]=O)=C([C])[C] 356.198759376 CNP0179404 C22H28O4 107.0012:[C6H3O2]+;135.1182:[C10H16-H]+;149.012:[C8H7O3-2H]+;245.0757:[C14H15O4-2H]+;246.0829:[C14H15O4-H]+;279.1637:[C20H25O-2H]+;297.1735:[C20H23O2+H]+H+;303.1841:[C19H25O3+H]+H+;315.1844:[C20H24O3+2H]+H+;327.1982:[C21H27O3]+;345.2109:[C21H27O4+H]+H+ UHFFFAOYSA MDFMOTWFZGDCJF 674.0136386203961 107.0012_338.1;135.1182_345.8;149.012_407.3;245.0757_507.2;246.0829_338.1;279.1637_399.6;297.1735_768.5;303.1841_399.6;315.1844_999.0;327.1982_415.0;345.2109_322.8 11 15 1291 1291_CNP0179404 0.0016207035857554969 0.8628249928329155 InChI=1S/C22H28O4/c1-2-3-4-5-6-7-8-12-13-9-16-17(23)11-15(22(25)26)14-10-18(24)20(12)21(13)19(14)16/h11-13,20-21,23H,2-10H2,1H3,(H,25,26) 2020.0;1392.0;448.0;1244.0;1772.0;796.0;1392.0;696.0;796.0;1144.0 2 107.0012:c([C])(c([c])C(=O)[O])[c];149.012:c1([c]c(c([C])[c][c]1)[O])C(=O)[O];245.0757:[C]12[C]c3c([c]c(c4[C]C([C]([C]1)[C]2c43)=O)C(=O)[O])[O];246.0829:[C]1([C])[C][C]2c3c([C]C([C]12)=O)c([c]c([c]3)[O])C(=O)[O];279.1637:[C]([C])[C][C][C][C][C][C][C]1[C]2[C][c]c3c([C]C([C]1[C]23)=O)[c][c];297.1735:[C]([C])[C][C][C][C][C][C]1[C]2[C]c3c([c][c]c4[C]C([C]1[C]2c43)=O)[O];303.1841:[C]([C])[C][C][C][C][C][C][C][C][C]c1c([c]c(c([C])[c]1)C(=O)[O])[O];315.1844:[C]([C])[C][C][C][C][C][C][C]1[C]2[C]c3c([c]c([c]c3[C]2[C]1)C(=O)[O])[O];327.1982:[C]([C])[C][C][C][C][C][C][C]1[C]2[C]c3c([c]c(c([C])c3[C]2[C]1)C(=O)[O])[O];345.2109:[C]([C])[C][C][C][C][C][C][C][C]1C([C]c2c([c]c(c([C])c2[C]1)[O])C(=O)[O])=O 356.198759376 CNP0133045 C22H28O4 107.0012:[C6H4O2-H]+;149.012:[C8H5O3]+;245.0757:[C14H11O4+H]+H+;246.0829:[C14H11O4+2H]+H+;279.1637:[C20H25O-2H]+;297.1735:[C20H23O2+H]+H+;303.1841:[C19H26O3]+H+;315.1844:[C20H26O3]+H+;327.1982:[C21H28O3-H]+;345.2109:[C21H27O4+H]+H+ UHFFFAOYSA BVFQMUASGNWWME 662.476469137708 107.0012_338.1;149.012_407.3;245.0757_507.2;246.0829_338.1;279.1637_399.6;297.1735_768.5;303.1841_399.6;315.1844_999.0;327.1982_415.0;345.2109_322.8 10 15 1291 1291_CNP0133045 0.0016059738934419145 0.8505185928516039 InChI=1S/C22H28O4/c1-16-9-7-13-18(20(23)24)15-19(22(2,3)14-8-10-16)26-21(25)17-11-5-4-6-12-17/h4-6,9,11-12,15,19H,7-8,10,13-14H2,1-3H3,(H,23,24) 1060.0;1684.0;1044.0;796.0;696.0;348.0;696.0;1639.0;1639.0;1191.0;1060.0 2 87.0432:[C]([C])[C]C(=O)[O];107.0012:[c]([c])c([c][c])C(=O)[O];135.1182:[C]([C][C][C]=[C])=C([C])[C][C][C];245.0757:[c]1[c][c][c]c([c]1)C(=O)O[C]([C]=[C]C(=O)[O])[C]([C])[C];246.0829:[c]1[c][c][c]c([c]1)C(=O)O[C]([C]=[C]C(=O)[O])[C]([C])[C];279.1637:[C]=1[C][C]C(=[C][C](C([C])([C])[C][C][C]C1[C])O[C]=O)C(=O)[O];297.1735:[c]1[c][c][c]c([c]1)C(=O)O[C]2[C]=[C][C][C][C]=C([C])[C][C][C][C]2[C];303.1841:[c]1[c][c][c]c([c]1)C(=O)O[C]([C]=C([C][C])[C][O])C([C])([C])[C][C][C];315.1844:[c]1[c][c][c]c([c]1)C(=O)O[C]([C]=[C][C][O])C([C])([C])[C][C][C]C([C])=[C];327.1982:[c]1[c][c][c]c([c]1)C(=O)O[C]2[C]=C([C][C][C]=[C][C][C][C]C2([C])[C])[C][O];345.2109:[c]1[c][c][c]c([c]1)C(=O)O[C]([C]=C([C][C])C(=O)[O])C([C])([C])[C][C][C][C][C] 356.198759376 CNP0243933 C22H28O4 87.0432:[C4H5O2+H]+H+;107.0012:[C6H4O2-H]+;135.1182:[C10H14]+H+;245.0757:[C14H14O4-H]+;246.0829:[C14H14O4]+;279.1637:[C16H23O4]+;297.1735:[C20H24O2]+H+;303.1841:[C19H24O3+2H]+H+;315.1844:[C20H24O3+2H]+H+;327.1982:[C21H25O3+H]+H+;345.2109:[C21H27O4+H]+H+ UHFFFAOYSA DFMUJBWKZFLLCY 653.0276232244158 87.0432_391.9;107.0012_338.1;135.1182_345.8;245.0757_507.2;246.0829_338.1;279.1637_399.6;297.1735_768.5;303.1841_399.6;315.1844_999.0;327.1982_415.0;345.2109_322.8 11 15 1291 1291_CNP0243933 0.0015830606676701206 0.8501982624887863 InChI=1S/C22H28O4/c1-6-7-8-9-16-15(11-10-14(2)3)12-17-19(24)21(25)22(4,5)26-20(17)18(16)13-23/h6-10,12,21,23,25H,11,13H2,1-5H3 808.0;2032.0;1772.0;1772.0;796.0;696.0;1056.0;796.0;1508.0;1144.0;696.0;1324.0 2 87.0432:C([C])([C])([C][O])[O];107.0012:c([c])([C]=O)[c][c][C][O];135.1182:[C](=[C])[c]c([C][C]=C([C])[C])[c];149.012:C1([c]c([c])OC([C])([C])[C]1[O])=O;245.0757:[C](=[C])c1[c][c]c2C([C](C([C])([C])Oc2c1[C][O])[O])=O;246.0829:[C](=[C])c1[c][c]c2C([C](C([C])([C])Oc2c1[C][O])[O])=O;279.1637:[C]([C])=[C][C]=[C]c1c([C][C]=C([C])[C])[c][c]c(c1[C])O[C]([C])[C];297.1735:[C]([C])=[C][C]=[C]c1c([C][C]=C([C])[C])[c][c]c(c1[C][O])O[C]([C])[C];303.1841:[C]([C])=[C]c1c([C][C]=C([C])[C])[c][c]c(c1[C][O])OC([C])([C])[C][O];315.1844:[C](=[C])[C]=[C]c1c([C][C]=C([C])[C])[c][c]c(c1[C][O])OC([C])([C])[C][O];327.1982:[C]([C])=[C][C]=[C]c1c([C][C]=C([C])[C])[c]c([C]=O)c(c1[C][O])O[C]([C])[C];345.2109:[C]([C])=[C][C]=[C]c([c][C][C]=C([C])[C])c([C][O])c1[c]C([C](C([C])([C])O1)[O])=O 356.198759376 CNP0071513 C22H28O4 87.0432:[C4H8O2-H]+;107.0012:[C6H4O2-H]+;135.1182:[C10H12+2H]+H+;149.012:[C8H7O3-2H]+;245.0757:[C14H14O4-H]+;246.0829:[C14H14O4]+;279.1637:[C20H23O]+;297.1735:[C20H26O2-H]+;303.1841:[C19H24O3+2H]+H+;315.1844:[C20H25O3+H]+H+;327.1982:[C21H26O3]+H+;345.2109:[C21H27O4+H]+H+ UHFFFAOYSA ZNFQXDMVJMBYTQ 652.7816737798821 87.0432_391.9;107.0012_338.1;135.1182_345.8;149.012_407.3;245.0757_507.2;246.0829_338.1;279.1637_399.6;297.1735_768.5;303.1841_399.6;315.1844_999.0;327.1982_415.0;345.2109_322.8 12 15 1291 1291_CNP0071513 0.001658669703288439 0.8402662414606001 InChI=1S/C22H28O4/c1-15(2)7-5-8-16(3)9-6-12-22(4)14-19(23)18-13-17(21(24)25)10-11-20(18)26-22/h7,9-11,13H,5-6,8,12,14H2,1-4H3,(H,24,25) 1156.0;1684.0;796.0;708.0;712.0;612.0;696.0;1572.0;696.0;796.0;1324.0 2 87.0432:[C]([C][C]([C])[O])=O;107.0012:[c]([c]c([c])C(=O)[O])[c];135.1182:[C]([C][C]C([C])=[C][C][C])=[C][C];149.012:[c]1[c]c([c]c([C]=O)[c]1)C(=O)[O];245.0757:[C][C][C]C1([C])[C]C(c2[c]c([c][c]c2O1)C(=O)[O])=O;246.0829:[C][C][C]C1([C])[C]C(c2[c]c([c][c]c2O1)C(=O)[O])=O;297.1735:[C]([C][C]C([C])=[C][C][C][C]1[C]C(c2[c][c][c][c]c2O1)=O)=C([C])[C];303.1841:[C]([C][C]C([C])=[C][C][C][C]([C])O[c][c][c]c([c])C(=O)[O])=C([C])[C];315.1844:[C]([C][C]C([C])=[C][C][C][C]([C])Oc1[c][c]c([c][c]1)C(=O)[O])=C([C])[C];327.1982:[C]([C][C]C([C])=[C][C][C]C([C])([C])Oc1[c][c]c([c][c]1)C(=O)[O])=C([C])[C];345.2109:[C]([C][C]C([C])=[C][C][C]C1([C])[C]C(c([c][c]C(=O)[O])c([c])O1)=O)=C([C])[C] 356.198759376 CNP0374453 C22H28O4 87.0432:[C4H5O2+H]+H+;107.0012:[C6H4O2-H]+;135.1182:[C10H16-H]+;149.012:[C8H4O3]+H+;245.0757:[C14H14O4-H]+;246.0829:[C14H14O4]+;297.1735:[C20H24O2]+H+;303.1841:[C19H26O3]+H+;315.1844:[C20H26O3]+H+;327.1982:[C21H28O3-H]+;345.2109:[C21H27O4+H]+H+ UHFFFAOYSA WGCDLRCGHUQPCD 645.1558744847656 87.0432_391.9;107.0012_338.1;135.1182_345.8;149.012_407.3;245.0757_507.2;246.0829_338.1;297.1735_768.5;303.1841_399.6;315.1844_999.0;327.1982_415.0;345.2109_322.8 11 15 1291 1291_CNP0374453 0.0016152346625027917 0.8340049279904018 InChI=1S/C22H28O4/c1-21(2)10-6-11-22(3)15(21)8-7-13-16-14(9-12-26-20(16)23)18(24-4)19(25-5)17(13)22/h9,12,15H,6-8,10-11H2,1-5H3 1224.0;1684.0;1244.0;1584.0;1392.0;1392.0;1168.0;1056.0;1604.0;708.0;808.0;1060.0 2 87.0432:[c]([c]O[C])O[C];107.0012:[c]1[c]c([c]c(=O)o1)[c];135.1182:[C]([C])[C]1[C]([C])[C][C][C][C]1[C];149.012:[c]1[c]c([c]c(=O)o1)[c][c]O[C];245.0757:[c]1[c]c2c([c]c(c(c2O[C])O[C])[C]([C])[C])c(=O)o1;246.0829:[c]1[c]c2c([c]c(c(c2O[C])O[C])[C]([C])[C])c(=O)o1;279.1637:[C]1[C]c2[c]c([c][c])[c]c(c2C3([C])[C][C][C]C([C])([C])[C]13)O[C];297.1735:[C]1[C]c2[c]c([c][c])c(c(c2C3([C])[C][C][C][C]([C])[C]13)O[C])O[C];303.1841:[C]1[C][C]C([C])([C]([C])C1([C])[C])c2[c]c([c]c(c2O[C])O[C])c=O;315.1844:[C]1[C]c2c([c]c(c(c2C3([C])[C][C][C]C([C])([C])[C]13)O[C])O[C])c=O;327.1982:[C]1[C]c2[c]c([c][c]o)c(c(c2C3([C])[C][C][C]C([C])([C])[C]13)O[C])O[C];345.2109:[C]1[C]c2c([c]c(c(c2C3([C])[C][C][C]C([C])([C])[C]13)O[C])O[C])c(=O)o[c] 356.198759376 CNP0322875 C22H28O4 87.0432:[C4H6O2]+H+;107.0012:[C6HO2+H]+H+;135.1182:[C10H17-2H]+;149.012:[C8H4O3]+H+;245.0757:[C14H13O4]+;246.0829:[C14H13O4]+H+;279.1637:[C20H24O-H]+;297.1735:[C20H25O2]+;303.1841:[C19H24O3+2H]+H+;315.1844:[C20H26O3]+H+;327.1982:[C21H28O3-H]+;345.2109:[C21H27O4+H]+H+ UHFFFAOYSA WKJIVSUNCMEFJU 640.3484420687407 87.0432_391.9;107.0012_338.1;135.1182_345.8;149.012_407.3;245.0757_507.2;246.0829_338.1;279.1637_399.6;297.1735_768.5;303.1841_399.6;315.1844_999.0;327.1982_415.0;345.2109_322.8 12 15 1291 1291_CNP0322875 0.001570459804242411 0.8328887057553419 InChI=1S/C22H28O4/c1-13(2)14-10-15-16(11-18(14)25-5)21(3)8-7-9-22(4,20(24)26-6)19(21)12-17(15)23/h10-13H,7-9H2,1-6H3 696.0;2020.0;1920.0;1291.0;348.0;1508.0;960.0;796.0;1060.0 2 87.0432:[C]([C])C(=O)O[C];245.0757:c1([c][c]O[C])[c]C([C]=C([C]1[C])[C]([C])C(=O)O[C])=O;246.0829:c1([c][c]O[C])[c]C([C]=C([C]1[C])[C]([C])C(=O)O[C])=O;279.1637:[C]1[C][C][C]([C])C2=[C][C]c3[c]c([C]([C])[C])c([c]c3C12[C])O[C];297.1735:[C]1[C][C][C]([C])C2=[C]C(c3[c]c([C]([C])[C])c([c]c3C12[C])O[C])=O;303.1841:[C]1[C][C]C([C])([C]C1([C])c2[c]c(c([c][c]2)[C][C])O[C])C(=O)O[C];315.1844:[C]1[C][C]C([C])([C]C1([C])c2[c]c(c([c][c]2)[C]([C])[C])O[C])C(=O)O[C];327.1982:[C]1[C][C]C([C])(C(=[C])C1([C])c2[c]c(c([c][c]2)[C]([C])[C])O[C])C(=O)O[C];345.2109:[C]1[C][C]C([C])([C]C1([C])c2[c]c(c([c]c2[C]=O)[C]([C])[C])O[C])C(=O)O[C] 356.198759376 CNP0300473 C22H28O4 87.0432:[C4H6O2]+H+;245.0757:[C14H14O4-H]+;246.0829:[C14H14O4]+;279.1637:[C20H25O-2H]+;297.1735:[C20H25O2]+;303.1841:[C19H24O3+2H]+H+;315.1844:[C20H27O3]+;327.1982:[C21H28O3-H]+;345.2109:[C21H27O4+H]+H+ UHFFFAOYSA JZGMWKHBYZTNPR 639.4914073615893 87.0432_391.9;245.0757_507.2;246.0829_338.1;279.1637_399.6;297.1735_768.5;303.1841_399.6;315.1844_999.0;327.1982_415.0;345.2109_322.8 9 15 1291 1291_CNP0300473 0.001606862810151788 0.8322705674567964 InChI=1S/C22H28O4/c1-14(2)22(25)11-10-21(4)13-17(23)15(3)12-18(19(21)22)26-20(24)16-8-6-5-7-9-16/h5-9,12,14,18-19,25H,10-11,13H2,1-4H3 1684.0;1156.0;2020.0;1772.0;348.0;1056.0;1060.0;696.0;796.0;1060.0 2 107.0012:[c]([c])c([c][c])C(=O)[O];135.1182:[C]1[C]C([C])([C])[C][C]1[C]([C])[C];149.012:C([C])(=[C][C]OC([c][c])=O)[C]=O;246.0829:[C]1[C]C2([C])[C]C(C([C])=[C][C]([C]2[C]1[O])OC([c])=O)=O;279.1637:[C]1[C]C2([C])[C]C(C([C])=[C][C]([C]2C1([C]([C])[C])[O])O[C]=O)=O;297.1735:[c]1[c][c][c]c([c]1)C(=O)O[C]([C]=[C][C])[C]2[C]([C])[C][C][C]2[C]([C])[C];303.1841:[c]1[c][c][c]c([c]1)C(=O)O[C]([C])[C]2C([C])([C][C]C2([C]([C])[C])[O])[C];315.1844:[c]1[c][c][c]c([c]1)C(=O)O[C]([C]=[C][C])[C]2[C]([C])[C][C]C2([C]([C])[C])[O];327.1982:[c]1[c][c][c]c([c]1)C(=O)O[C]([C]=[C][C])[C]2C([C])([C][C]C2([C]([C])[C])[O])[C];345.2109:[c]1[c][c][c]c([c]1)C(=O)O[C][C]2C([C])([C][C]C2([C]([C])[C])[O])[C]C([C][C])=O 356.198759376 CNP0129166 C22H28O4 107.0012:[C6H4O2-H]+;135.1182:[C10H16-H]+;149.012:[C8H6O3-H]+;246.0829:[C14H16O4-2H]+;279.1637:[C16H23O4]+;297.1735:[C20H24O2]+H+;303.1841:[C19H25O3+H]+H+;315.1844:[C20H26O3]+H+;327.1982:[C21H28O3-H]+;345.2109:[C21H27O4+H]+H+ UHFFFAOYSA UFBJXPDPAABMNR 639.0168011774143 107.0012_338.1;135.1182_345.8;149.012_407.3;246.0829_338.1;279.1637_399.6;297.1735_768.5;303.1841_399.6;315.1844_999.0;327.1982_415.0;345.2109_322.8 10 15 1291 1291_CNP0129166 0.0015680197384968745 0.822781666334138 InChI=1S/C22H28O4/c1-13-6-5-11-22(3,4)17(13)10-8-15-7-9-16-18(26-15)12-14(2)19(20(16)23)21(24)25/h7,9,12,15,17,23H,1,5-6,8,10-11H2,2-4H3,(H,24,25) 1672.0;796.0;808.0;796.0;696.0;1772.0;696.0;1616.0;1256.0;1168.0;1060.0 2 107.0012:[C]1=[C][C]O[c]c1[c][O];135.1182:[C]1[C][C][C]([C])[C]([C][C])C1=[C];149.012:c1([C])[c][c][c]c(c1C(=O)[O])[O];245.0757:[C]1=[C][C]([C][C][C])Oc2[c]c([C])c(c(c12)[O])C(=O)[O];246.0829:[C]1=[C][C]([C][C][C])Oc2[c]c([C])c(c(c12)[O])C(=O)[O];279.1637:[C]1[C][C]C([C])([C])[C]([C][C][C]2[C]=[C][c]c([c]c([C])[c])O2)C1=[C];297.1735:[C]1[C][C][C]([C])[C]([C][C][C]2[C]=[C]c3c([c]c([C])[c]c3[O])O2)C1=[C];303.1841:[C](=[C][C][C][C][C]C([C])([C])[C][C])c1[c][c]c([C])c(c1[O])C(=O)[O];315.1844:[C][C][C]C([C])([C])[C][C][C][C]1[C]=[C]c2c([c]c([C])c([c]2)C(=O)[O])O1;327.1982:[C]1[C][C]C([C])([C])[C]([C][C][C][C]=[C]c2[c][c][c]c(c2[O])C(=O)[O])C1=[C];345.2109:[C]1[C][C]C([C])([C])[C]([C][C][C]Oc2[c]c([C])c(c(c2[C])[O])C(=O)[O])C1=[C] 356.198759376 CNP0280322 C22H28O4 107.0012:[C6H4O2-H]+;135.1182:[C10H16-H]+;149.012:[C8H6O3-H]+;245.0757:[C14H14O4-H]+;246.0829:[C14H14O4]+;279.1637:[C20H25O-2H]+;297.1735:[C20H24O2]+H+;303.1841:[C19H24O3+2H]+H+;315.1844:[C20H24O3+2H]+H+;327.1982:[C21H25O3+H]+H+;345.2109:[C21H27O4+H]+H+ UHFFFAOYSA STQDERKIAALZBL 631.7312290579789 107.0012_338.1;135.1182_345.8;149.012_407.3;245.0757_507.2;246.0829_338.1;279.1637_399.6;297.1735_768.5;303.1841_399.6;315.1844_999.0;327.1982_415.0;345.2109_322.8 11 15 1291 1291_CNP0280322 0.0015953933204440995 0.819115326341189 InChI=1S/C22H28O4/c1-14-7-6-9-21(3,15(14)2)11-12-22(4)10-8-16-19(24)18(25-5)13-17(23)20(16)26-22/h7-8,10,13,15H,6,9,11-12H2,1-5H3 1268.0;796.0;972.0;1044.0;1044.0;1592.0;1056.0;1508.0;960.0;796.0;1060.0 2 107.0012:C1([C]=[C]C([C]=[C]1)=O)=O;135.1182:[C]=1[C][C]C([C])([C][C])[C]([C])[C]1;149.012:C=1([C])C(C(=[C]C([C]1)=O)O[C])=O;245.0757:[C]1=[C]C=2C(C(=[C]C(C2OC1([C])[C][C][C])=O)O[C])=O;246.0829:[C]1=[C]C=2C(C(=[C]C(C2OC1([C])[C][C][C])=O)O[C])=O;279.1637:[C]([C]C([C])([C])[C][C])[C]([C])OC1=[C]C(C(=[C]C1=O)O[C])=O;297.1735:[C]=1[C][C]C([C])([C][C]C2([C])[C]=[C]C(C([C]=[C])=O)=[C]O2)[C]([C])C1[C];303.1841:[C]=1[C][C]C([C])([C][C]C2([C])[C]=[C]C(C([C]O[C])=O)=[C]O2)[C]([C])[C]1;315.1844:[C]=1[C][C]C([C])([C][C]C2([C])[C]=[C]C(C([C]O[C])=O)=[C]O2)[C]([C])C1[C];327.1982:[C]=1[C][C]C([C])([C][C]C2([C])[C]=[C]C(C(C(=[C])O[C])=O)=[C]O2)[C]([C])C1[C];345.2109:[C]([C])C([C])([C][C]C1([C])[C]=[C]C=2C(C(=[C]C(C2O1)=O)O[C])=O)[C]([C])[C][C] 356.198759376 CNP0234259 C22H28O4 107.0012:[C6O2+2H]+H+;135.1182:[C10H16-H]+;149.012:[C8H5O3]+;245.0757:[C14H13O4]+;246.0829:[C14H13O4]+H+;279.1637:[C16H20O4+2H]+H+;297.1735:[C20H24O2]+H+;303.1841:[C19H24O3+2H]+H+;315.1844:[C20H27O3]+;327.1982:[C21H28O3-H]+;345.2109:[C21H27O4+H]+H+ UHFFFAOYSA SZJSGGQQLVNUTO 628.9162155924874 107.0012_338.1;135.1182_345.8;149.012_407.3;245.0757_507.2;246.0829_338.1;279.1637_399.6;297.1735_768.5;303.1841_399.6;315.1844_999.0;327.1982_415.0;345.2109_322.8 11 15 1291 1291_CNP0234259 0.001543938630809291 0.8182416181707433 InChI=1S/C22H28O4/c1-13-6-7-17-20(2,3)8-5-9-21(17,4)22(13)11-14-10-16(24)18(25)15(12-23)19(14)26-22/h10-13,17,24H,5-9H2,1-4H3 1320.0;1244.0;708.0;1392.0;1392.0;1244.0;1404.0;696.0;348.0;1060.0 2 107.0012:[C]1[C]=C(C([C]=[C]1)=O)[O];135.1182:[C]([C])[C]1[C]([C])[C][C][C][C]1[C];149.012:C1([C]=C(C(C([C]=O)=[C]1)=O)[O])=[C];245.0757:[C]([C])([C])C1([C]=[C]C(=C([C]=O)C(C(=[C])[O])=O)O1)[C][C];246.0829:[C]([C])([C])C1([C]=[C]C(=C([C]=O)C(C(=[C])[O])=O)O1)[C][C];297.1735:[C]1[C][C]([C])C2([C]=C([C]=[C][O])C(=[C])O2)C3([C])[C][C][C]C([C])([C])[C]13;303.1841:[C]1[C][C]C([C])([C]([C])C1([C])[C])C([C]=[C][C]=C([C]=O)[O])([C]([C])[C])[O];315.1844:[C]1[C][C]([C])C2([C]=[C]C(=C([C]=O)[C]=O)O2)C3([C])[C][C][C]C([C])([C])[C]13;327.1982:[C]1[C][C]([C])C2([C]=C3[C]=C(C([C]=C3O2)=O)[O])C4([C])[C][C][C]C([C])([C])[C]14;345.2109:[C]1[C][C]([C])C2([C]=[C]C(=C([C]=O)C([C][O])=O)O2)C3([C])[C][C][C]C([C])([C])[C]13 356.198759376 CNP0233262 C22H28O4 107.0012:[C6H2O2]+H+;135.1182:[C10H17-2H]+;149.012:[C8H4O3]+H+;245.0757:[C14H13O4]+;246.0829:[C14H13O4]+H+;297.1735:[C20H27O2-2H]+;303.1841:[C19H27O3]+;315.1844:[C20H26O3]+H+;327.1982:[C21H27O3]+;345.2109:[C21H27O4+H]+H+ UHFFFAOYSA XVRIRQMQGOSIKV 628.2453830266467 107.0012_338.1;135.1182_345.8;149.012_407.3;245.0757_507.2;246.0829_338.1;297.1735_768.5;303.1841_399.6;315.1844_999.0;327.1982_415.0;345.2109_322.8 10 15 1291 1291_CNP0233262 0.0015382521973324424 0.8158367691407696 InChI=1S/C22H28O4/c1-14(23)26-16-4-6-17-15(13-16)3-5-19-18(17)7-9-21(2)20(19)8-10-22(21)24-11-12-25-22/h4,6,13,18-20H,3,5,7-12H2,1-2H3 696.0;1416.0;1280.0;360.0;1784.0;460.0;708.0;1324.0 2 87.0432:[C]1[C]O[C]([C])O1;135.1182:[C]1[C][C][C][C]2[C][C][C]C12[C];279.1637:[C]1[C]c2[c][c][c][c]c2[C]3[C][C]C4([C])[C]([C][C][C]4O[C][C])[C]13;297.1735:[C]1[C]c2[c][c][c][c]c2[C]3[C][C]C4([C])[C]([C][C]C45O[C][C]O5)[C]13;303.1841:[C]1[C]c([c][c][O])c([c])[C]2[C][C]C3([C])[C]([C][C]C34O[C][C]O4)[C]12;315.1844:[C]1[C]c2[c]c([c][c]c2[C]3[C][C]C4([C])[C]([C][C]C45O[C][C]O5)[C]13)[O];327.1982:[C]1[C]c2[c]c([c][c]c2[C]3[C][C]C4([C])[C]([C][C][C]4O[C])[C]13)OC([C])=O;345.2109:[C]1[C]c([c][c]OC([C])=O)c([c])[C]2[C][C]C3([C])[C]([C][C]C34O[C][C]O4)[C]12 356.19875937599994 CNP0215304 C22H28O4 87.0432:[C4H6O2]+H+;135.1182:[C10H14]+H+;279.1637:[C20H25O-2H]+;297.1735:[C20H25O2]+;303.1841:[C19H24O3+2H]+H+;315.1844:[C20H25O3+H]+H+;327.1982:[C21H26O3]+H+;345.2109:[C21H27O4+H]+H+ UHFFFAOYSA OJRADRUMJUVRPG 626.3989415032557 87.0432_391.9;135.1182_345.8;279.1637_399.6;297.1735_768.5;303.1841_399.6;315.1844_999.0;327.1982_415.0;345.2109_322.8 8 15 1291 1291_CNP0215304 0.0015642894952115443 0.8157704807266744 InChI=1S/C22H28O4/c1-14(2)7-5-8-15(3)9-6-10-20-16(4)11-17-12-18(22(24)25)13-19(23)21(17)26-20/h7,9,12-13,20,23H,4-6,8,10-11H2,1-3H3,(H,24,25) 1056.0;796.0;808.0;712.0;612.0;1772.0;796.0;1639.0;1224.0;1168.0;1324.0 2 107.0012:[c]1[c][c][c]c(c1[O])[O];135.1182:[C]([C][C]C([C])=[C][C][C])=[C][C];149.012:c1([C])[c]c([c]c([c]1)[O])C(=O)[O];245.0757:[C][C][C][C]1C(=[C])[C]c2[c]c([c]c(c2O1)[O])C(=O)[O];246.0829:[C][C][C][C]1C(=[C])[C]c2[c]c([c]c(c2O1)[O])C(=O)[O];279.1637:[C]([C][C]C([C])=[C][C][C][C]1C(=[C])[C]c([c][c][c])[c]O1)=C([C])[C];297.1735:[C]([C][C]C([C])=[C][C][C][C]1C(=[C])[C]c2[c][c][c]c(c2O1)[O])=[C][C];303.1841:[C]([C][C]C([C])=[C][C][C][C]Oc1[c][c]c([c]c1[O])[C][O])=C([C])[C];315.1844:[C]([C][C]C([C])=[C][C][C][C]1C(=[C])[C]c([c][c]C(=O)[O])[c]O1)=C([C])[C];327.1982:[C]([C][C]C([C])=[C][C][C][C]C(=[C])[C]c1[c]c([c]c([c]1)[O])C(=O)[O])=[C][C];345.2109:[C]([C][C]C([C])=[C][C][C][C]1C(=[C])[C][c]c(c([c][c]C(=O)[O])[O])O1)=C([C])[C] 356.198759376 CNP0173993 C22H28O4 107.0012:[C6H2O2]+H+;135.1182:[C10H16-H]+;149.012:[C8H6O3-H]+;245.0757:[C14H14O4-H]+;246.0829:[C14H14O4]+;279.1637:[C20H25O-2H]+;297.1735:[C20H23O2+H]+H+;303.1841:[C19H24O3+2H]+H+;315.1844:[C20H26O3]+H+;327.1982:[C21H25O3+H]+H+;345.2109:[C21H27O4+H]+H+ UHFFFAOYSA XBOKPWYVDNVFMX 626.3480453019642 107.0012_338.1;135.1182_345.8;149.012_407.3;245.0757_507.2;246.0829_338.1;279.1637_399.6;297.1735_768.5;303.1841_399.6;315.1844_999.0;327.1982_415.0;345.2109_322.8 11 15 1291 1291_CNP0173993 0.0015950695290411997 0.8151351898813337 InChI=1S/C22H28O4/c1-13(23)26-14-11-21(5)15(19(2,3)18(14)25)6-7-22-9-8-20(4,12-22)17(24)10-16(21)22/h8-9,11,15-16H,6-7,10,12H2,1-5H3 1639.0;1303.0;360.0;1392.0;460.0;796.0;1060.0 2 135.1182:[C]1=[C]C2([C])[C]C1([C])[C][C][C]2;279.1637:[C]1[C][C]2C([C])([C])C([C]=[C]C2([C])[C]3[C][C]C4([C])[C]=[C]C13[C]4)=O;297.1735:[C]1[C][C]2C([C])([C])C([C]=[C]C2([C])[C]3[C]C(C4([C])[C]=[C]C13[C]4)=O)=O;303.1841:[C]1[C][C]([C]([C])[C])C([C])([C]=[C]OC([C])=O)[C]2[C]C([C]([C])[C][C]12)=O;315.1844:[C]1[C][C]2C([C])([C])C(C(=[C]C2([C])[C]3[C]C(C4([C])[C]=[C]C13[C]4)=O)[O])=O;327.1982:[C]1[C][C]2C([C])([C])C(C(=[C]C2([C])[C]([C])C13[C]=[C][C]([C])[C]3)OC([C])=O)=O;345.2109:[C]1[C][C]2C([C])([C])C(C(=[C]C2([C])[C]3[C]C([C]([C])[C]C13[C])=O)OC([C])=O)=O 356.198759376 CNP0318017 C22H28O4 135.1182:[C10H12+2H]+H+;279.1637:[C20H25O-2H]+;297.1735:[C20H25O2]+;303.1841:[C19H26O3]+H+;315.1844:[C20H25O3+H]+H+;327.1982:[C21H28O3-H]+;345.2109:[C21H27O4+H]+H+ UHFFFAOYSA RTPXQSGEIGDEKG 625.8602694034996 135.1182_345.8;279.1637_399.6;297.1735_768.5;303.1841_399.6;315.1844_999.0;327.1982_415.0;345.2109_322.8 7 15 1291 1291_CNP0318017 0.0015445599446982196 0.8050254499849403 InChI=1S/C22H28O4/c1-13-7-6-8-21(4)18(10-16-14(2)12-24-17(16)9-13)22(5)20(26-22)11-19(21)25-15(3)23/h6-7,9,12,18-20H,8,10-11H2,1-5H3 696.0;1392.0;1280.0;360.0;1520.0;460.0;1168.0;1060.0 2 87.0432:C([C])(=O)O[C][C];135.1182:[C](=[C][C][C]([C])[C][C])C([C])=[C];279.1637:[C]1=[C][C]C2([C])[C]([C]c3c([C])[c]oc3[C]=C1[C])[C]([C])[C][C][C]2;297.1735:[C]1=[C][C]C2([C])[C]([C]c3c([C])[c]oc3[C]=C1[C])C4([C])[C]([C][C]2)O4;303.1841:C([C])([C])=[C]c1c([C][C]2C([C])([C])[C]([C][C]3C2([C])O3)[O])c([C])[c]o1;315.1844:[C]1=[C][C]C2([C])[C]([C]c3c([C])[c]oc3[C]=C1[C])C4([C])[C]([C][C]2[O])O4;327.1982:[C]1=[C][C]C2([C])[C]([C]c3c([C])[c]oc3[C]=[C]1)[C]([C])[C][C][C]2OC([C])=O;345.2109:C([C])([C])=[C]c1c([C][C]2C([C])([C])[C]([C][C]3C2([C])O3)OC([C])=O)c([C])[c]o1 356.198759376 CNP0421975 C22H28O4 87.0432:[C4H6O2]+H+;135.1182:[C10H14]+H+;279.1637:[C20H25O-2H]+;297.1735:[C20H25O2]+;303.1841:[C19H24O3+2H]+H+;315.1844:[C20H25O3+H]+H+;327.1982:[C21H25O3+H]+H+;345.2109:[C21H27O4+H]+H+ UHFFFAOYSA KAZVTCAXTYKXHH 618.0980176767926 87.0432_391.9;135.1182_345.8;279.1637_399.6;297.1735_768.5;303.1841_399.6;315.1844_999.0;327.1982_415.0;345.2109_322.8 8 15 1291 1291_CNP0421975 0.0015271698921502227 0.7907893071019518 InChI=1S/C22H28O4/c1-13(23)25-16-5-7-17-15(12-16)4-6-19-18(17)10-11-22(3)20(19)8-9-21(22)26-14(2)24/h5,7,12,18-21H,4,6,8-11H2,1-3H3 696.0;1056.0;1303.0;360.0;1784.0;460.0;1191.0;1324.0 2 87.0432:C([C])(=O)O[C][C];135.1182:[C]1[C][C]2[C][C][C][C]C2([C])[C]1;279.1637:[C]1[C]c2[c]c([c][c]c2[C]3[C][C]C4([C])[C]([C][C][C]4)[C]13)O[C][C];297.1735:[C]1[C]c2[c][c][c][c]c2[C]3[C][C]C4([C])[C]([C][C][C]4OC([C])=O)[C]13;303.1841:[C]1[C]c([c][c][O])c([c])[C]2[C][C]C3([C])[C]([C][C][C]3OC([C])=O)[C]12;315.1844:[C]1[C]c2[c]c([c][c]c2[C]3[C][C]C4([C])[C]([C][C][C]4OC([C])=O)[C]13)[O];327.1982:[C]1[C]c2[c]c([c][c]c2[C]3[C][C]C4([C])[C]([C][C][C]4OC([C])=O)[C]13)O[C];345.2109:[C]1[C]c([c][c]OC([C])=O)c([c])[C]2[C][C]C3([C])[C]([C][C][C]3OC([C])=O)[C]12 356.198759376 CNP0370935 C22H28O4 87.0432:[C4H6O2]+H+;135.1182:[C10H15]+;279.1637:[C20H25O-2H]+;297.1735:[C20H25O2]+;303.1841:[C19H24O3+2H]+H+;315.1844:[C20H25O3+H]+H+;327.1982:[C21H25O3+H]+H+;345.2109:[C21H27O4+H]+H+ UHFFFAOYSA VQHQLBARMFAKSV 607.1675164168593 87.0432_391.9;135.1182_345.8;279.1637_399.6;297.1735_768.5;303.1841_399.6;315.1844_999.0;327.1982_415.0;345.2109_322.8 8 15 1291 1291_CNP0370935 0.0015390031321815528 0.7891968083363831 InChI=1S/C22H28O4/c1-13-15-6-10-22(24)20(3,4)9-7-19(26-14(2)23)21(22,5)17(15)12-18-16(13)8-11-25-18/h8,11-12,19,24H,6-7,9-10H2,1-5H3 696.0;820.0;360.0;1784.0;460.0;1191.0;1324.0 2 87.0432:C([C])(=O)O[C][C];279.1637:[C]1[C][C]C2([C])c3[c]c4c([c][c]o4)c([C])c3[C][C][C]2C1([C])[C];297.1735:[C]1[C][C]C2([C])c3[c]c4c([c][c]o4)c([C])c3[C][C]C2(C1([C])[C])[O];303.1841:[C]1[C][C](C2([C])c3[c]c([c]c([C])c3[C][C]C2(C1([C])[C])[O])o[c])[O];315.1844:[C]1[C][C](C2([C])c3[c]c4c([c][c]o4)c([C])c3[C][C]C2(C1([C])[C])[O])[O];327.1982:[C]1[C][C](C2([C])c3[c]c4c([c][c]o4)[c]c3[C][C]C2(C1([C])[C])[O])O[C][C];345.2109:[C]1[C][C](C2([C])c3[c]c([c]c([C])c3[C][C]C2(C1([C])[C])[O])o[c])OC([C])=O 356.198759376 CNP0329632 C22H28O4 87.0432:[C4H6O2]+H+;279.1637:[C20H24O-H]+;297.1735:[C20H25O2]+;303.1841:[C19H24O3+2H]+H+;315.1844:[C20H25O3+H]+H+;327.1982:[C21H25O3+H]+H+;345.2109:[C21H27O4+H]+H+ UHFFFAOYSA HXWQDWYRBCPQLK 605.9447968988997 87.0432_391.9;279.1637_399.6;297.1735_768.5;303.1841_399.6;315.1844_999.0;327.1982_415.0;345.2109_322.8 7 15 1291 1291_CNP0329632 0.0015262576093950555 0.7889911741932533 InChI=1S/C22H28O4/c1-14-6-7-17-18(5-4-9-21(17,2)20(24)25-3)22(14)12-16(11-19(22)23)15-8-10-26-13-15/h8,10,13-14,16H,4-7,9,11-12H2,1-3H3 696.0;2120.0;1392.0;1291.0;348.0;1324.0;696.0;796.0;1324.0 2 87.0432:[C]([C])C(=O)O[C];107.0012:[c]([c]o[c])[C][C][C]=O;135.1182:[C]([C][C])C1=[C][C][C][C]([C])[C]1;279.1637:[C]1[C][C][C]([C])C=2[C][C][C]([C])C3([C][C]([C][C]3)c4[c][c]o[c]4)C12;297.1735:[C]1[C][C][C]([C])C=2[C][C][C]([C])C3([C][C]([C]C3=O)c4[c][c]o[c]4)C12;303.1841:[C]1[C][C]C([C])(C=2[C][C][C]([C])C3([C][C]([C]C3=O)[c])C12)C(=O)O[C];315.1844:[C]1[C][C]C([C])(C=2[C][C][C]([C])[C]([C][C]c3[c][c]o[c]3)C12)C(=O)O[C];327.1982:[C]1[C][C]C([C])(C=2[C][C][C]([C])[C]([C][C]([C])c3[c][c]o[c]3)C12)C(=O)O[C];345.2109:[C]1[C][C]C([C])(C=2[C][C][C]([C])C3([C][C]([C]C3=O)[c][c]o[c])C12)C(=O)O[C] 356.198759376 CNP0254198 C22H28O4 87.0432:[C4H6O2]+H+;107.0012:[C6H5O2-2H]+;135.1182:[C10H14]+H+;279.1637:[C20H25O-2H]+;297.1735:[C20H25O2]+;303.1841:[C19H25O3+H]+H+;315.1844:[C20H26O3]+H+;327.1982:[C21H28O3-H]+;345.2109:[C21H27O4+H]+H+ UHFFFAOYSA KELOXJWCNVNKDH 605.7869111373532 87.0432_391.9;107.0012_338.1;135.1182_345.8;279.1637_399.6;297.1735_768.5;303.1841_399.6;315.1844_999.0;327.1982_415.0;345.2109_322.8 9 15 1291 1291_CNP0254198 0.0015050677418542808 0.78837053138546 InChI=1S/C22H28O4/c1-21-9-8-15(23)10-13(21)4-6-16-17-7-5-14(11-19(25)26-3)22(17,2)12-18(24)20(16)21/h10-11,16-17,20H,4-9,12H2,1-3H3 1392.0;1291.0;348.0;1060.0;696.0;796.0;1060.0 2 135.1182:[C]1[C]C(=[C])C([C])([C][C])[C][C]1;279.1637:[C]1[C]C2=[C][C][C][C]C2([C])[C]3[C]1[C]4[C][C]C(=[C])C4([C])[C]C3=O;297.1735:[C]1[C]C2=[C]C([C][C]C2([C])[C]3[C]1[C]4[C][C]C(=[C])C4([C])[C]C3=O)=O;303.1841:[C]1[C][C]C([C])([C])[C]2[C]1[C]3[C][C]C(=[C]C(=O)O[C])C3([C])[C]C2=O;315.1844:[C]1[C]C(=[C])C([C])([C])[C]2[C]1[C]3[C][C]C(=[C]C(=O)O[C])C3([C])[C]C2=O;327.1982:[C]1[C]C(=[C])C([C])([C][C])[C]2[C]1[C]3[C][C]C(=[C]C(=O)O[C])C3([C])[C]C2=O;345.2109:[C]1[C][C]C([C])([C][C][C]=O)[C]2[C]1[C]3[C][C]C(=[C]C(=O)O[C])C3([C])[C]C2=O 356.19875937599994 CNP0057947 C22H28O4 135.1182:[C10H14]+H+;279.1637:[C20H25O-2H]+;297.1735:[C20H25O2]+;303.1841:[C19H25O3+H]+H+;315.1844:[C20H26O3]+H+;327.1982:[C21H28O3-H]+;345.2109:[C21H27O4+H]+H+ UHFFFAOYSA MVLYYRYIEZOWIZ 605.3103819926043 135.1182_345.8;279.1637_399.6;297.1735_768.5;303.1841_399.6;315.1844_999.0;327.1982_415.0;345.2109_322.8 7 15 1291 1291_CNP0057947 0.0015038604717509698 0.7685462414527854 InChI=1S/C22H28O4/c1-12-6-7-16-21(2,3)8-5-9-22(16,4)17-13-10-15(24)18(25)14(11-23)20(13)26-19(12)17/h10-12,16,24-25H,5-9H2,1-4H3 1703.0;1244.0;1144.0;1392.0;1392.0;1324.0;1772.0;896.0;348.0;1324.0 2 107.0012:[c]1[c]c(c([c][c]1)[O])[O];135.1182:[C]([C])[C]1[C]([C])[C][C][C][C]1[C];149.012:c12[c]c(c([c]c1o[c][c]2)[O])[O];245.0757:[C][C][C][C]([C])c1c2[c]c(c(c([C]=O)c2o[c]1)[O])[O];246.0829:[C][C][C][C]([C])c1c2[c]c(c(c([C]=O)c2o[c]1)[O])[O];297.1735:[C]1[C][C]([C])c2c(c([c])c([c][C]=O)o2)C3([C])[C][C][C]C([C])([C])[C]13;303.1841:[C]1[C][C]c2c(c([c]c([c][O])[O])[c]o2)C3([C])[C][C][C]C([C])([C])[C]13;315.1844:[C]1[C][C]c2c(c3[c]c(c([c]c3o2)[O])[O])C4([C])[C][C][C]C([C])([C])[C]14;327.1982:[C]1[C][C]([C])c2c(c3[c]c(c([c]c3o2)[O])[O])C4([C])[C][C][C]C([C])([C])[C]14;345.2109:[C]1[C][C]([C])c2c([c]c(c([C]=O)c([c][O])[O])o2)C3([C])[C][C][C]C([C])([C])[C]13 356.198759376 CNP0241643 C22H28O4 107.0012:[C6H3O2]+;135.1182:[C10H17-2H]+;149.012:[C8H3O3+H]+H+;245.0757:[C14H13O4]+;246.0829:[C14H13O4]+H+;297.1735:[C20H26O2-H]+;303.1841:[C19H24O3+2H]+H+;315.1844:[C20H24O3+2H]+H+;327.1982:[C21H27O3]+;345.2109:[C21H27O4+H]+H+ UHFFFAOYSA NVDJGYXDFMEUPO 590.0893050571293 107.0012_338.1;135.1182_345.8;149.012_407.3;245.0757_507.2;246.0829_338.1;297.1735_768.5;303.1841_399.6;315.1844_999.0;327.1982_415.0;345.2109_322.8 10 15 1291 1291_CNP0241643 0.0015036617160780054 0.7638901459300895 InChI=1S/C22H28O4/c1-12-9-13(2)18(14(3)10-15(4)23)22(7,11-12)20-16(5)19(24)17(6)21(25-8)26-20/h9-11,18H,1-8H3 708.0;1532.0;1144.0;1915.0;972.0;1060.0;448.0;796.0;1060.0 2 87.0432:[c]([C])c(O[C])o;107.0012:[c]([C])c(c([C])[c]o)=O;135.1182:C([C])([C]=C([C])[C]C([C])=[C])=[C];279.1637:C=1([C])[C]=C([C])[C](C([C])=[C][C][C])C([C])([C]1)[c]c([C])c([c][C])=O;297.1735:C=1([C])[C]=C([C])[C](C([C])=[C]C([C])=O)C([C])([C]1)[c]c([C])c([c][C])=O;303.1841:C=1([C])[C]=C([C])[C](C([C])=[C]C([C])=O)C([C])([C]1)c([c][C])o[c]O[C];315.1844:C=1([C])[C]=C([C])[C](C([C])=[C])C([C])([C]1)c2c([C])c(c([C])c(O[C])o2)=O;327.1982:C=1([C])[C]=C([C])[C](C([C])=[C]C([C])=O)C([C])([C]1)c([c][C])oc([c][C])O[C];345.2109:[C]([C])=[C]C([C])([C]([C][C])C([C])=[C]C([C])=O)c1c([C])c(c([C])c(O[C])o1)=O 356.19875937599994 CNP0353320 C22H28O4 87.0432:[C4H6O2]+H+;107.0012:[C6H5O2-2H]+;135.1182:[C10H13+H]+H+;279.1637:[C20H25O-2H]+;297.1735:[C20H25O2]+;303.1841:[C19H25O3+H]+H+;315.1844:[C20H25O3+H]+H+;327.1982:[C21H28O3-H]+;345.2109:[C21H27O4+H]+H+ UHFFFAOYSA WEKWGDBSVFUFDI 586.5143579386923 87.0432_391.9;107.0012_338.1;135.1182_345.8;279.1637_399.6;297.1735_768.5;303.1841_399.6;315.1844_999.0;327.1982_415.0;345.2109_322.8 9 15 1291 1291_CNP0353320 0.0014963776617399288 0.7574457339947505 InChI=1S/C22H28O4/c1-14-7-6-9-21(3,15(14)2)11-12-22(4)10-8-16-19(24)18(25-5)13-17(23)20(16)26-22/h8,10,13-14H,2,6-7,9,11-12H2,1,3-5H3 1268.0;796.0;972.0;1044.0;1044.0;1056.0;1508.0;960.0;796.0;1060.0 2 107.0012:C1([C]=[C]C([C]=[C]1)=O)=O;135.1182:[C]1[C][C]C([C])([C][C])C(=[C])[C]1;149.012:C=1([C])C(C(=[C]C([C]1)=O)O[C])=O;245.0757:[C]1=[C]C=2C(C(=[C]C(C2OC1([C])[C][C][C])=O)O[C])=O;246.0829:[C]1=[C]C=2C(C(=[C]C(C2OC1([C])[C][C][C])=O)O[C])=O;297.1735:[C]1[C][C]C([C])([C][C]C2([C])[C]=[C]C(C([C]=[C])=O)=[C]O2)C(=[C])[C]1[C];303.1841:[C]1[C][C]C([C])([C][C]C2([C])[C]=[C]C(C([C]O[C])=O)=[C]O2)C(=[C])[C]1;315.1844:[C]1[C][C]C([C])([C][C]C2([C])[C]=[C]C(C([C]O[C])=O)=[C]O2)C(=[C])[C]1[C];327.1982:[C]1[C][C]C([C])([C][C]C2([C])[C]=[C]C(C(C(=[C])O[C])=O)=[C]O2)C(=[C])[C]1[C];345.2109:[C]1[C][C]C([C])([C][C]C([C])([C])OC2=[C]C(C(=[C]C2=O)O[C])=O)C(=[C])[C]1[C] 356.198759376 CNP0419863 C22H28O4 107.0012:[C6O2+2H]+H+;135.1182:[C10H16-H]+;149.012:[C8H5O3]+;245.0757:[C14H13O4]+;246.0829:[C14H13O4]+H+;297.1735:[C20H24O2]+H+;303.1841:[C19H24O3+2H]+H+;315.1844:[C20H27O3]+;327.1982:[C21H28O3-H]+;345.2109:[C21H27O4+H]+H+ UHFFFAOYSA VGWPPUHIRZBYJE 581.5663426400453 107.0012_338.1;135.1182_345.8;149.012_407.3;245.0757_507.2;246.0829_338.1;297.1735_768.5;303.1841_399.6;315.1844_999.0;327.1982_415.0;345.2109_322.8 10 15 1291 1291_CNP0419863 0.0014835428849682185 0.7538959563229048 InChI=1S/C22H28O4/c1-7-24-21-16(12(2)3)9-8-15-11-18(26-22(15)23)19(13(4)5)17-10-14(6)20(21)25-17/h10-11,16,18-19,21H,2,4,7-9H2,1,3,5-6H3 2315.0;1244.0;1056.0;1056.0;2163.0;1056.0;1604.0;1156.0;808.0;1060.0 2 87.0432:[C]([C])O[C][c]o;107.0012:C1([C])=[C][C]([C])OC1=O;245.0757:C(=[C])([C])[C](c1[c]c([C])c([C][O])o1)[C]2[C]=[C]C(=O)O2;246.0829:C(=[C])([C])[C](c1[c]c([C])c([C][O])o1)[C]2[C]=[C]C(=O)O2;279.1637:[C]([C])O[C]([C]([C][C]C(=[C])C(=O)[O])C(=[C])[C])c(c([C])[c])o;297.1735:[C]1[C][C]=[C][C][C](C(=[C])[C])c2[c]c([C])c([C]([C]1C(=[C])[C])O[C])o2;303.1841:[C]([C])O[C]([C]C(=[C])[C])c1c([C])[c]c([C](C(=[C])[C])[C]([C]=[C])[O])o1;315.1844:[C]1[C][C]=[C][C]([C](C(=[C])[C])c2[c]c([C])c([C]([C]1C(=[C])[C])O[C])o2)[O];327.1982:[C]([C])O[C]1[C]([C][C][C]=[C][C]([C](C(=[C])[C])c2[c]c([C])c1o2)[O])C(=[C])[C];345.2109:[C]([C])O[C]1[C]([C][C][C]C(=O)O[C][C](C(=[C])[C])c2[c]c([C])c1o2)C(=[C])[C] 356.198759376 CNP0154690 C22H28O4 87.0432:[C4H6O2]+H+;107.0012:[C6H5O2-2H]+;245.0757:[C14H13O4]+;246.0829:[C14H13O4]+H+;279.1637:[C16H21O4+H]+H+;297.1735:[C20H25O2]+;303.1841:[C19H24O3+2H]+H+;315.1844:[C20H25O3+H]+H+;327.1982:[C21H28O3-H]+;345.2109:[C21H27O4+H]+H+ UHFFFAOYSA UJFMLTLCPYIUEE 578.8408256489959 87.0432_391.9;107.0012_338.1;245.0757_507.2;246.0829_338.1;279.1637_399.6;297.1735_768.5;303.1841_399.6;315.1844_999.0;327.1982_415.0;345.2109_322.8 10 15 1291 1291_CNP0154690 0.0014846287099494202 0.744713653257528 InChI=1S/C22H28O4/c1-20(2)15-6-7-16-14(11-13(15)5-8-19(25)26-20)9-10-21(3)17(23)12-18(24)22(16,21)4/h5,8,11,15,18,24H,6-7,9-10,12H2,1-4H3 696.0;1504.0;1392.0;1532.0;1056.0;708.0;696.0;696.0;1060.0 2 87.0432:[C]([C])([C])O[C]=O;107.0012:[C](=[C]C(=[C])[C])C(=O)[O];135.1182:[C]([C])C1=[C][C][C][C]([C])[C]1[C];279.1637:[C]1[C][C](C([C])=[C]C=2[C][C]C3([C])C([C][C]C3([C])C12)=O)[C]([C])[C];297.1735:[C]1[C][C]2C([C]=[C]C(=O)OC2([C])[C])=[C]C=3[C][C][C]([C])C([C])(C13)[C];303.1841:[C]1[C][C]([C]=[C]C=2[C][C]C3([C])C([C][C](C3([C])C12)[O])=O)C([C])([C])[O];315.1844:[C]1[C][C]2C([C]=[C]C(=O)OC2([C])[C])=[C]C=3[C][C][C]([C])C([C])(C13)[C][O];327.1982:[C]1[C][C]2C([C]=[C]C(=O)OC2([C])[C])=[C]C=3[C][C]C([C])(C([C])=O)[C]([C])C13;345.2109:[C]1[C][C]([C]=[C]C=2[C][C]C3([C])C([C][C](C3([C])C12)[O])=O)C([C])([C])OC([C])=O 356.19875937599994 CNP0071562 C22H28O4 87.0432:[C4H6O2]+H+;107.0012:[C6H4O2-H]+;135.1182:[C10H14]+H+;279.1637:[C20H25O-2H]+;297.1735:[C20H24O2]+H+;303.1841:[C19H26O3]+H+;315.1844:[C20H26O3]+H+;327.1982:[C21H26O3]+H+;345.2109:[C21H27O4+H]+H+ UHFFFAOYSA VAVPMWAWMDNSAO 571.7906593188219 87.0432_391.9;107.0012_338.1;135.1182_345.8;279.1637_399.6;297.1735_768.5;303.1841_399.6;315.1844_999.0;327.1982_415.0;345.2109_322.8 9 15 1291 1291_CNP0071562 0.0014991667517306776 0.7394163177160715 InChI=1S/C22H28O4/c1-13-7-8-17-20(2,3)9-6-10-21(17,4)22(13)12-14-18(24)16(25-5)11-15(23)19(14)26-22/h7,11,17H,6,8-10,12H2,1-5H3 1268.0;1404.0;808.0;1392.0;1392.0;1056.0;1508.0;960.0;796.0;1060.0 2 107.0012:C1([C]=[C]C([C]=[C]1)=O)=O;135.1182:[C]1[C]=C([C])[C]C([C])([C][C])[C]1;149.012:C=1([C])C(C(=[C]C([C]1)=O)O[C])=O;245.0757:C([C])(=[C])C([C])([C][C])OC1=[C]C(C(=[C]C1=O)O[C])=O;246.0829:C([C])(=[C])C([C])([C][C])OC1=[C]C(C(=[C]C1=O)O[C])=O;297.1735:[C]1[C]=C([C])C2([C]C(C([C]=[C])=O)=[C]O2)C3([C])[C][C][C]C([C])([C])[C]13;303.1841:[C]1[C]=[C]C2([C]C(C([C]O[C])=O)=[C]O2)C3([C])[C][C][C]C([C])([C])[C]13;315.1844:[C]1[C]=C([C])C2([C]C(C([C]O[C])=O)=[C]O2)C3([C])[C][C][C]C([C])([C])[C]13;327.1982:[C]1[C]=C([C])C2([C]C(C(C(=[C])O[C])=O)=[C]O2)C3([C])[C][C][C]C([C])([C])[C]13;345.2109:[C]1[C][C]C([C])([C]([C])C1([C])[C])C2([C]C=3C(C(=[C]C(C3O2)=O)O[C])=O)[C][C] 356.198759376 CNP0240022 C22H28O4 107.0012:[C6O2+2H]+H+;135.1182:[C10H14]+H+;149.012:[C8H6O3-H]+;245.0757:[C14H13O4]+;246.0829:[C14H13O4]+H+;297.1735:[C20H24O2]+H+;303.1841:[C19H24O3+2H]+H+;315.1844:[C20H27O3]+;327.1982:[C21H28O3-H]+;345.2109:[C21H27O4+H]+H+ UHFFFAOYSA QPRNTNCJNLAVDW 567.7233685304321 107.0012_338.1;135.1182_345.8;149.012_407.3;245.0757_507.2;246.0829_338.1;297.1735_768.5;303.1841_399.6;315.1844_999.0;327.1982_415.0;345.2109_322.8 10 15 1291 1291_CNP0240022 0.0014730006797627824 0.7390954105178646 InChI=1S/C22H28O4/c1-13-7-6-8-17-21(13,3)10-9-20(2)12-14-18(24)16(25-5)11-15(23)19(14)26-22(17,20)4/h11,17H,1,6-10,12H2,2-5H3 1268.0;796.0;808.0;1592.0;1492.0;1056.0;1508.0;960.0;796.0;1060.0 2 107.0012:C1([C]=[C]C([C]=[C]1)=O)=O;135.1182:[C]1[C][C][C]C([C])([C][C])C1=[C];149.012:C=1([C])C(C(=[C]C([C]1)=O)O[C])=O;245.0757:C=12[C][C]([C])C([C])([C][C])OC1C([C]=C(C2=O)O[C])=O;246.0829:C=12[C][C]([C])C([C])([C][C])OC1C([C]=C(C2=O)O[C])=O;297.1735:[C]1[C][C][C]2C([C])([C][C]C3([C])[C]C(C([C]=[C])=O)=[C]OC23[C])C1=[C];303.1841:[C]1[C][C][C]2C([C])([C][C][C]3[C]C(C([C]O[C])=O)=[C]OC23[C])C1=[C];315.1844:[C]1[C][C][C]2C([C])([C][C]C3([C])[C]C(C([C]O[C])=O)=[C]OC23[C])C1=[C];327.1982:[C]1[C][C][C]2C([C])([C][C]C3([C])[C]C(C(C(=[C])O[C])=O)=[C]OC23[C])C1=[C];345.2109:[C]1[C][C][C]2C([C])([C][C]C3([C])[C]C(C([C]O[C])=O)=C([C]=O)OC23[C])C1=[C] 356.198759376 CNP0123554 C22H28O4 107.0012:[C6O2+2H]+H+;135.1182:[C10H16-H]+;149.012:[C8H6O3-H]+;245.0757:[C14H15O4-2H]+;246.0829:[C14H15O4-H]+;297.1735:[C20H24O2]+H+;303.1841:[C19H24O3+2H]+H+;315.1844:[C20H27O3]+;327.1982:[C21H28O3-H]+;345.2109:[C21H27O4+H]+H+ UHFFFAOYSA FDSDIYQHKYXSBM 567.4769761920612 107.0012_338.1;135.1182_345.8;149.012_407.3;245.0757_507.2;246.0829_338.1;297.1735_768.5;303.1841_399.6;315.1844_999.0;327.1982_415.0;345.2109_322.8 10 15 1291 1291_CNP0123554 0.0014676679897679598 0.7390954105178646 InChI=1S/C22H28O4/c1-13-7-6-8-17-20(13,2)9-10-22(4)21(17,3)12-14-18(24)16(25-5)11-15(23)19(14)26-22/h11,17H,1,6-10,12H2,2-5H3 1268.0;796.0;808.0;1592.0;1492.0;1056.0;1508.0;960.0;796.0;1060.0 2 107.0012:C1([C]=[C]C([C]=[C]1)=O)=O;135.1182:[C]1[C][C][C]C([C])([C][C])C1=[C];149.012:C=1([C])C(C(=[C]C([C]1)=O)O[C])=O;245.0757:C=12[C]C([C])([C][C])[C]([C])OC1C([C]=C(C2=O)O[C])=O;246.0829:C=12[C]C([C])([C][C])[C]([C])OC1C([C]=C(C2=O)O[C])=O;297.1735:[C]1[C][C][C]2C([C])([C][C]C3([C])C2([C])[C]C(C([C]=[C])=O)=[C]O3)C1=[C];303.1841:[C]1[C][C][C]2[C]([C][C]C3([C])C2([C])[C]C(C([C]O[C])=O)=[C]O3)C1=[C];315.1844:[C]1[C][C][C]2C([C])([C][C]C3([C])C2([C])[C]C(C([C]O[C])=O)=[C]O3)C1=[C];327.1982:[C]1[C][C][C]2C([C])([C][C]C3([C])C2([C])[C]C(C(C(=[C])O[C])=O)=[C]O3)C1=[C];345.2109:[C]1[C][C][C]2C([C])([C][C]C3([C])C2([C])[C]C(C([C]O[C])=O)=C([C]=O)O3)C1=[C] 356.198759376 CNP0316052 C22H28O4 107.0012:[C6O2+2H]+H+;135.1182:[C10H16-H]+;149.012:[C8H6O3-H]+;245.0757:[C14H15O4-2H]+;246.0829:[C14H15O4-H]+;297.1735:[C20H24O2]+H+;303.1841:[C19H24O3+2H]+H+;315.1844:[C20H27O3]+;327.1982:[C21H28O3-H]+;345.2109:[C21H27O4+H]+H+ UHFFFAOYSA ONFNUJPYNGMFOX 567.4769761920612 107.0012_338.1;135.1182_345.8;149.012_407.3;245.0757_507.2;246.0829_338.1;297.1735_768.5;303.1841_399.6;315.1844_999.0;327.1982_415.0;345.2109_322.8 10 15 1291 1291_CNP0316052 0.0014698961415221846 0.7380931441910735 InChI=1S/C22H28O4/c1-20(2)8-6-9-21(3)16(20)7-10-22(4)17(21)11-13-18(24)15(25-5)12-14(23)19(13)26-22/h11-12,16H,6-10H2,1-5H3 1268.0;1244.0;972.0;1392.0;1392.0;1056.0;1508.0;960.0;796.0;1060.0 2 107.0012:C1([C]=[C]C([C]=[C]1)=O)=O;135.1182:[C]1[C][C][C]([C])[C]([C][C])[C]1[C];149.012:C=1([C])C(C(=[C]C([C]1)=O)O[C])=O;245.0757:C=12[C]=C([C]([C])[C])[C]([C])OC1C([C]=C(C2=O)O[C])=O;246.0829:C=12[C]=C([C]([C])[C])[C]([C])OC1C([C]=C(C2=O)O[C])=O;297.1735:[C]1[C][C]C2([C])[C]([C][C]C3([C])C2=[C]C(C([C]=[C])=O)=[C]O3)C1([C])[C];303.1841:[C]1[C][C]C2([C])[C]([C][C]C3([C])C2=[C]C(C([C]O[C])=O)=[C]O3)[C]1[C];315.1844:[C]1[C][C]C2([C])[C]([C][C]C3([C])C2=[C]C(C([C]O[C])=O)=[C]O3)C1([C])[C];327.1982:[C]1[C][C]C2([C])[C]([C][C]C3([C])C2=[C]C(C(C(=[C])O[C])=O)=[C]O3)C1([C])[C];345.2109:[C]1[C][C]C2([C])[C]([C][C]C([C])([C]2)OC3=[C]C(C(=[C]C3=O)O[C])=O)C1([C])[C] 356.198759376 CNP0206855 C22H28O4 107.0012:[C6O2+2H]+H+;135.1182:[C10H17-2H]+;149.012:[C8H5O3]+;245.0757:[C14H13O4]+;246.0829:[C14H13O4]+H+;297.1735:[C20H24O2]+H+;303.1841:[C19H24O3+2H]+H+;315.1844:[C20H27O3]+;327.1982:[C21H28O3-H]+;345.2109:[C21H27O4+H]+H+ UHFFFAOYSA LMDTYKJLQXMNMD 566.7074367572702 107.0012_338.1;135.1182_345.8;149.012_407.3;245.0757_507.2;246.0829_338.1;297.1735_768.5;303.1841_399.6;315.1844_999.0;327.1982_415.0;345.2109_322.8 10 15 1291 1291_CNP0206855 0.0014638256098261787 0.7375075717818765 InChI=1S/C22H28O4/c1-13-7-6-9-22-20(13,3)10-8-14(2)21(22,4)12-15-18(24)17(25-5)11-16(23)19(15)26-22/h11,14H,1,6-10,12H2,2-5H3 1268.0;1404.0;808.0;1492.0;1392.0;1056.0;1508.0;960.0;796.0;1060.0 2 107.0012:C1([C]=[C]C([C]=[C]1)=O)=O;135.1182:[C]([C])[C]C([C])([C][C])C(=[C])[C];149.012:C=1([C])C(C(=[C]C([C]1)=O)O[C])=O;245.0757:[C]([C][C][C]OC1=C([C])C(C(=[C]C1=O)O[C])=O)[C]=[C];246.0829:[C]([C][C][C]OC1=C([C])C(C(=[C]C1=O)O[C])=O)[C]=[C];297.1735:[C]1[C][C]C23C([C])([C][C][C]([C])C3([C])[C]C(C([C]=[C])=O)=[C]O2)C1=[C];303.1841:[C]1[C][C]C23C([C])([C][C][C]C3([C])[C]C(C([C]O[C])=O)=[C]O2)C1=[C];315.1844:[C]1[C][C]C23C([C])([C][C][C]([C])C3([C])[C]C(C([C]O[C])=O)=[C]O2)C1=[C];327.1982:[C]1[C][C]C23C([C])([C][C][C]([C])C3([C])[C]C(C(C(=[C])O[C])=O)=[C]O2)C1=[C];345.2109:[C]1[C][C]C23C([C])([C][C][C]([C])C3([C])[C]C(C([C]O[C])=O)=C([C]=O)O2)C1=[C] 356.198759376 CNP0285109 C22H28O4 107.0012:[C6O2+2H]+H+;135.1182:[C10H15]+;149.012:[C8H6O3-H]+;245.0757:[C14H14O4-H]+;246.0829:[C14H14O4]+;297.1735:[C20H24O2]+H+;303.1841:[C19H24O3+2H]+H+;315.1844:[C20H27O3]+;327.1982:[C21H28O3-H]+;345.2109:[C21H27O4+H]+H+ UHFFFAOYSA VHEIQBFDIYFDPD 566.2578346417872 107.0012_338.1;135.1182_345.8;149.012_407.3;245.0757_507.2;246.0829_338.1;297.1735_768.5;303.1841_399.6;315.1844_999.0;327.1982_415.0;345.2109_322.8 10 15 1291 1291_CNP0285109 0.001468210062918395 0.7375075717818765 InChI=1S/C22H28O4/c1-12-6-7-16-20-21(12,3)9-8-13(2)22(20,4)11-14-18(24)17(25-5)10-15(23)19(14)26-16/h10,13,16,20H,1,6-9,11H2,2-5H3 1268.0;1404.0;808.0;1492.0;1392.0;1056.0;1508.0;960.0;796.0;1060.0 2 107.0012:C1([C]=[C]C([C]=[C]1)=O)=O;135.1182:[C]([C])C([C])(C(=[C])[C])[C][C][C];149.012:C=1([C])C(C(=[C]C([C]1)=O)O[C])=O;245.0757:[C]([C]C(=[C])[C][C])[C]OC1=[C]C(C(=[C]C1=O)O[C])=O;246.0829:[C]([C]C(=[C])[C][C])[C]OC1=[C]C(C(=[C]C1=O)O[C])=O;297.1735:[C]1[C]C(=[C])C2([C])[C][C][C]([C])C3([C])[C]C(C([C]=[C])=O)=[C]O[C]1[C]23;303.1841:[C]1[C]C(=[C])C2([C])[C][C][C]C3([C])[C]C(C([C]O[C])=O)=[C]O[C]1[C]23;315.1844:[C]1[C]C(=[C])C2([C])[C][C][C]([C])C3([C])[C]C(C([C]O[C])=O)=[C]O[C]1[C]23;327.1982:[C]1[C]C(=[C])C2([C])[C][C][C]([C])C3([C])[C]C(C(C(=[C])O[C])=O)=[C]O[C]1[C]23;345.2109:[C]1[C]C(=[C])C2([C])[C][C][C]([C])C3([C])[C]C(C([C]O[C])=O)=C([C]=O)O[C]1[C]23 356.198759376 CNP0291796 C22H28O4 107.0012:[C6O2+2H]+H+;135.1182:[C10H15]+;149.012:[C8H6O3-H]+;245.0757:[C14H14O4-H]+;246.0829:[C14H14O4]+;297.1735:[C20H24O2]+H+;303.1841:[C19H24O3+2H]+H+;315.1844:[C20H27O3]+;327.1982:[C21H28O3-H]+;345.2109:[C21H27O4+H]+H+ UHFFFAOYSA LJEVOAZTVFPDCO 566.2578346417872 107.0012_338.1;135.1182_345.8;149.012_407.3;245.0757_507.2;246.0829_338.1;297.1735_768.5;303.1841_399.6;315.1844_999.0;327.1982_415.0;345.2109_322.8 10 15 1291 1291_CNP0291796 0.0014685234474216228 0.7342642083022026 InChI=1S/C22H28O4/c1-13-6-9-21-12-19(21,2)7-5-8-22(21)20(13,3)11-14-17(24)16(25-4)10-15(23)18(14)26-22/h10,13H,5-9,11-12H2,1-4H3 1268.0;1404.0;808.0;1592.0;1492.0;1056.0;1508.0;960.0;796.0;1060.0 2 107.0012:C1([C]=[C]C([C]=[C]1)=O)=O;135.1182:[C]([C])[C]C1([C][C])[C]C1([C])[C];149.012:C=1([C])C(C(=[C]C([C]1)=O)O[C])=O;245.0757:[C]([C])C1([C])[C]C=2C(C(=[C]C(C2O[C]1[C])=O)O[C])=O;246.0829:[C]([C])C1([C])[C]C=2C(C(=[C]C(C2O[C]1[C])=O)O[C])=O;297.1735:[C]1[C][C]C23C([C])([C]C(C([C]=[C])=O)=[C]O2)[C]([C])[C][C]C43[C]C14[C];303.1841:[C]1[C][C]C23C([C])([C]C(C([C]O[C])=O)=[C]O2)[C][C][C]C43[C]C14[C];315.1844:[C]1[C][C]C23C([C])([C]C(C([C]O[C])=O)=[C]O2)[C]([C])[C][C]C43[C]C14[C];327.1982:[C]1[C][C]C23C([C])([C]C(C(C(=[C])O[C])=O)=[C]O2)[C]([C])[C][C]C43[C]C14[C];345.2109:[C]1[C][C]C23C([C])([C]C(C([C]O[C])=O)=C([C]=O)O2)[C]([C])[C][C]C43[C]C14[C] 356.198759376 CNP0214646 C22H28O4 107.0012:[C6O2+2H]+H+;135.1182:[C10H15]+;149.012:[C8H6O3-H]+;245.0757:[C14H15O4-2H]+;246.0829:[C14H15O4-H]+;297.1735:[C20H24O2]+H+;303.1841:[C19H24O3+2H]+H+;315.1844:[C20H27O3]+;327.1982:[C21H28O3-H]+;345.2109:[C21H27O4+H]+H+ UHFFFAOYSA FXQUTAHTMURVON 563.7675822684874 107.0012_338.1;135.1182_345.8;149.012_407.3;245.0757_507.2;246.0829_338.1;297.1735_768.5;303.1841_399.6;315.1844_999.0;327.1982_415.0;345.2109_322.8 10 15 1291 1291_CNP0214646 0.0014624509256069282 0.7337173263704072 InChI=1S/C22H28O4/c1-20(2)10-6-11-21(3)15(20)9-12-22(4)18(21)17(23)16-13(19(24)25)7-5-8-14(16)26-22/h5,7-8,15,18H,6,9-12H2,1-4H3,(H,24,25) 1932.0;1244.0;708.0;1504.0;1404.0;696.0;1920.0;1144.0;796.0;1324.0 2 107.0012:c([c])([c][c][c])C(=O)[O];135.1182:[C]1[C][C][C]([C])[C]([C][C])[C]1[C];149.012:[c]1[c][c][c]c(c1C(=O)[O])[C]=O;245.0757:[c]1[c][c]c(c(c1C(=O)[O])C([C][C]([C])[C][C][C])=O)[O];246.0829:[c]1[c][c]c(c(c1C(=O)[O])C([C][C]([C])[C][C][C])=O)[O];297.1735:[c]1[c][c]c2c([c]1)C([C]3C4([C])[C][C][C][C]([C])[C]4[C][C]C3([C])O2)=O;303.1841:[C]1[C][C]C2([C])[C]([C][C]C([C])([C]2)O[c][c]c([c])C(=O)[O])C1([C])[C];315.1844:[c]1[c][c]c([c]c1C(=O)[O])OC2([C])[C][C][C]3[C]([C])[C][C][C]C3([C])[C]2;327.1982:[c]1[c][c]c([c]c1C(=O)[O])OC2([C])[C][C][C]3C([C])([C])[C][C][C]C3([C])[C]2;345.2109:[C]1[C][C]C2([C])[C]([C][C]C3([C])[C]2C(c(c([c])C(=O)[O])c([c])O3)=O)C1([C])[C] 356.19875937599994 CNP0225370 C22H28O4 107.0012:[C6H3O2]+;135.1182:[C10H17-2H]+;149.012:[C8H4O3]+H+;245.0757:[C14H14O4-H]+;246.0829:[C14H14O4]+;297.1735:[C20H24O2]+H+;303.1841:[C19H26O3]+H+;315.1844:[C20H25O3+H]+H+;327.1982:[C21H28O3-H]+;345.2109:[C21H27O4+H]+H+ UHFFFAOYSA BRJRCUMHFKMNEZ 563.347686676426 107.0012_338.1;135.1182_345.8;149.012_407.3;245.0757_507.2;246.0829_338.1;297.1735_768.5;303.1841_399.6;315.1844_999.0;327.1982_415.0;345.2109_322.8 10 15 1291 1291_CNP0225370 0.001494456059960683 0.7150030572948507 InChI=1S/C22H28O4/c1-14(2)7-6-8-16(5)11-20(23)19-13-18(22(25)26)12-17(21(19)24)10-9-15(3)4/h7,9,11-13,24H,6,8,10H2,1-5H3,(H,25,26) 1772.0;1091.0;796.0;712.0;612.0;1772.0;796.0;1772.0;1191.0;1324.0 2 107.0012:[c]([C])[c]c([c])C(=O)[O];135.1182:[C]([C][C]C([C])=[C][C])=C([C])[C];149.012:c1([C])[c]c([c][c]c1[O])C(=O)[O];245.0757:[C]([C]=C([C])[C])c1[c]c([c]c(C([C])=O)c1[O])C(=O)[O];246.0829:[C]([C]=C([C])[C])c1[c]c([c]c(C([C])=O)c1[O])C(=O)[O];279.1637:[C]([C][C]C([C])=[C]C([c][c][c][c][c][C][C]=C([C])[C])=O)=C([C])[C];297.1735:[C]([C][C]C([C])=[C]C(c1[c][c][c]c([C][C]=C([C])[C])c1[O])=O)=[C][C];315.1844:[C]([C][C]C([C])=[C]C([c][c]c([c][c][C][C]=C([C])[C])C(=O)[O])=O)=[C][C];327.1982:[C]([C][C]C([C])=[C][C]c1[c]c([c]c([C][C]=C([C])[C])c1[O])C(=O)[O])=[C][C];345.2109:[C]([C][C]C([C])=[C]C(c([c][c]C(=O)[O])c([c][C][C]=C([C])[C])[O])=O)=C([C])[C] 356.198759376 CNP0283052 C22H28O4 107.0012:[C6H5O2-2H]+;135.1182:[C10H15]+;149.012:[C8H6O3-H]+;245.0757:[C14H14O4-H]+;246.0829:[C14H14O4]+;279.1637:[C20H25O-2H]+;297.1735:[C20H23O2+H]+H+;315.1844:[C20H24O3+2H]+H+;327.1982:[C21H25O3+H]+H+;345.2109:[C21H27O4+H]+H+ UHFFFAOYSA JKNIFCKIXRXOLE 548.9788830341461 107.0012_338.1;135.1182_345.8;149.012_407.3;245.0757_507.2;246.0829_338.1;279.1637_399.6;297.1735_768.5;315.1844_999.0;327.1982_415.0;345.2109_322.8 10 15 1291 1291_CNP0283052 0.0014831779955958237 0.7063697080824778 InChI=1S/C22H28O4/c1-2-6-19(23)16-20(24)11-9-18-10-12-21(25)22(15-18)26-14-13-17-7-4-3-5-8-17/h3-5,7-8,10,12,15,19,23,25H,2,6,9,11,13-14,16H2,1H3 696.0;808.0;1772.0;348.0;1584.0;1324.0;1224.0;1191.0;1324.0 2 87.0432:[C]([C])([C][C]=O)[O];107.0012:[c]1[c][c][c]c(c1[O])[O];246.0829:[C]([C]c1[c][c]c(c([c]1)O[C][C][c])[O])C([C][C][O])=O;279.1637:[C]([C])[C][C]([C]C([C][C]c1[c][c]c(c([c]1)O[C][C])[O])=O)[O];297.1735:[C]([C])[C][C][C]C([C][C]c([c])[c][c]O[C][C]c1[c][c][c][c][c]1)=O;303.1841:[C]([C])[C][C]([C]C([C][C][c][c][c]O[C][C]c1[c][c][c][c][c]1)=O)[O];315.1844:[C]([C])[C][C]([C]C([C][C]c([c])[c][c]O[C][C]c1[c][c][c][c][c]1)=O)[O];327.1982:[c]1[c][c][c]c([c]1)[C][C]Oc2[c]c([C][C][C][C][C]([C][C])[O])[c][c]c2[O];345.2109:[C]([C])[C][C]([C]C([C][C]c1[c][c]c(c([c]1)O[C][C]c([c][c])[c][c])[O])=O)[O] 356.19875937599994 CNP0100643 C22H28O4 87.0432:[C4H6O2]+H+;107.0012:[C6H4O2-H]+;246.0829:[C14H16O4-2H]+;279.1637:[C16H23O4]+;297.1735:[C20H24O2]+H+;303.1841:[C19H25O3+H]+H+;315.1844:[C20H26O3]+H+;327.1982:[C21H25O3+H]+H+;345.2109:[C21H27O4+H]+H+ UHFFFAOYSA HBJGDYFQGFKWLU 542.3502031157919 87.0432_391.9;107.0012_338.1;246.0829_338.1;279.1637_399.6;297.1735_768.5;303.1841_399.6;315.1844_999.0;327.1982_415.0;345.2109_322.8 9 15 1291 1291_CNP0100643 0.0014776548248858134 0.7036565573861275 InChI=1S/C22H28O4/c1-3-26-20(13-10-18-11-14-21(24)22(15-18)25-2)16-19(23)12-9-17-7-5-4-6-8-17/h4-8,11,14-15,20,24H,3,9-10,12-13,16H2,1-2H3 1324.0;808.0;348.0;920.0;1324.0;1224.0;920.0;1324.0 2 87.0432:c([c])([c]O[C])[O];107.0012:[c]1[c][c][c]c(c1[O])[O];279.1637:[C]([C])O[C]([C][C]c1[c][c]c(c([c]1)O[C])[O])[C]C([C][C])=O;297.1735:[c]1[c][c][c]c([c]1)[C][C]C([C][C][C][C]c2[c][c][c]c([c]2)O[C])=O;303.1841:[C]([C])O[C]([C][C][c][c][c]O[C])[C]C([C][C]c1[c][c][c][c][c]1)=O;315.1844:[C]([C])O[C]([C][C]c([c])[c][c]O[C])[C]C([C][C]c1[c][c][c][c][c]1)=O;327.1982:[C]([C])O[C]([C][C]c1[c][c][c]c([c]1)[O])[C]C([C][C]c2[c][c][c][c][c]2)=O;345.2109:[C]([C])O[C]([C][C]c1[c][c]c(c([c]1)O[C])[O])[C]C([C][C]c([c][c])[c][c])=O 356.19875937599994 CNP0144275 C22H28O4 87.0432:[C4H5O2+H]+H+;107.0012:[C6H4O2-H]+;279.1637:[C16H23O4]+;297.1735:[C20H22O2+2H]+H+;303.1841:[C19H25O3+H]+H+;315.1844:[C20H26O3]+H+;327.1982:[C21H24O3+2H]+H+;345.2109:[C21H27O4+H]+H+ UHFFFAOYSA NIRRYLSZORCZBF 540.2670477731828 87.0432_391.9;107.0012_338.1;279.1637_399.6;297.1735_768.5;303.1841_399.6;315.1844_999.0;327.1982_415.0;345.2109_322.8 8 15 1291 1291_CNP0144275 0.0014452016066065628 0.7009148739189016 InChI=1S/C22H28O4/c1-13(2)22(25)12-19-18(15(22)4)10-5-14(3)11-20(19)26-21(24)16-6-8-17(23)9-7-16/h5-9,13,19-20,23,25H,10-12H2,1-4H3 1684.0;1056.0;796.0;1044.0;1044.0;1584.0;1324.0;1224.0;1191.0;1060.0 2 107.0012:[c]([c][c][C]=O)c([c])[O];135.1182:[C]([C])([C])[C]1[C][C]C([C])=C1[C];149.012:[c]1[c]c([c][c]c1[O])C(=O)O[C];245.0757:[c]1[c]c([c][c]c1[O])C(=O)O[C][C]2[C][C](C([C])=[C]2)[O];246.0829:[c]1[c]c([c][c]c1[O])C(=O)O[C][C]2[C][C](C([C])=[C]2)[O];297.1735:[c][c]c([c])C(=O)O[C]1[C]C([C])=[C][C]C2=C([C])[C]([C][C]21)[C]([C])[C];303.1841:[C]1[C]=C([C])[C][C]([C]2[C]C([C]([C])[C])(C([C])=C12)[O])OC(c([c])[c])=O;315.1844:[c][c]c([c])C(=O)O[C]1[C]C([C])=[C][C]C2=C([C])C([C][C]21)([C]([C])[C])[O];327.1982:[c]1[c]c([c][c]c1[O])[C]O[C]2[C]C([C])=[C][C]C3=C([C])C([C][C]32)([C][C])[O];345.2109:[c]1[c]c([c][c]c1[O])C(=O)O[C]([C][C][C])[C]2[C]C([C]([C])[C])(C([C])=C2[C])[O] 356.19875937599994 CNP0194847 C22H28O4 107.0012:[C6H4O2-H]+;135.1182:[C10H14]+H+;149.012:[C8H6O3-H]+;245.0757:[C14H13O4]+;246.0829:[C14H13O4]+H+;297.1735:[C20H24O2]+H+;303.1841:[C19H25O3+H]+H+;315.1844:[C20H26O3]+H+;327.1982:[C21H25O3+H]+H+;345.2109:[C21H27O4+H]+H+ UHFFFAOYSA FSOJCBVIWZXKTJ 538.1619849876257 107.0012_338.1;135.1182_345.8;149.012_407.3;245.0757_507.2;246.0829_338.1;297.1735_768.5;303.1841_399.6;315.1844_999.0;327.1982_415.0;345.2109_322.8 10 15 1291 1291_CNP0194847 0.0014412770809189858 0.6808983473102095 InChI=1S/C22H28O4/c1-9-15(23)12(3)16-11(2)10-21(6)18(16)22(21,7)19-13(4)17(24)14(5)20(25-8)26-19/h10,16,18H,3,9H2,1-2,4-8H3 708.0;1532.0;1520.0;1915.0;972.0;1060.0;1072.0;796.0;1060.0 2 87.0432:[c]([C])c(O[C])o;107.0012:[c]([C])c(c([C])[c]o)=O;135.1182:C1([C])=[C]C2([C])[C]([C]1)C2([C])[c];279.1637:[C]([C])[C]C(=[C])[C]1C([C])=[C]C2([C])[C]1C2([C])[c]c([C])c([c][C])=O;297.1735:[C]([C])C(C(=[C])[C]1C([C])=[C]C2([C])[C]1C2([C])[c]c([C])c([c][C])=O)=O;303.1841:[C]([C])C(C(=[C])[C]1C([C])=[C]C2([C])[C]1C2([C])c([c][C])o[c]O[C])=O;315.1844:[C]([C])C(C(=[C])[C]1C([C])=[C]C2([C])[C]1C2([C])c(c([C])c([c][C])=O)o)=O;327.1982:[C]([C])C(C(=[C])[C]1C([C])=[C]C2([C])[C]1C2([C])c([c][C])oc([c][C])O[C])=O;345.2109:[C]([C])C(C(=[C])[C]([C][C])[C]1[C]([C])C1([C])c2c([C])c(c([C])c(O[C])o2)=O)=O 356.19875937599994 CNP0260557 C22H28O4 87.0432:[C4H6O2]+H+;107.0012:[C6H5O2-2H]+;135.1182:[C10H12+2H]+H+;279.1637:[C20H25O-2H]+;297.1735:[C20H25O2]+;303.1841:[C19H25O3+H]+H+;315.1844:[C20H25O3+H]+H+;327.1982:[C21H28O3-H]+;345.2109:[C21H27O4+H]+H+ UHFFFAOYSA LAEXYWGAQZSIEJ 522.793308857152 87.0432_391.9;107.0012_338.1;135.1182_345.8;279.1637_399.6;297.1735_768.5;303.1841_399.6;315.1844_999.0;327.1982_415.0;345.2109_322.8 9 15 1291 1291_CNP0260557 0.001416319636677859 0.6786271812789448 InChI=1S/C20H25N3O3/c24-17-4-1-3-16(8-17)21-9-18(25)13-22-10-14-7-15(12-22)19-5-2-6-20(26)23(19)11-14/h1-6,8,14-15,18,21,24-25H,7,9-13H2/p+1 1306.0;1277.0;653.0;917.0;753.0;1060.0 2 279.1637:[c]1[c][c]c([c]c1[N+][C][C]([C][N][C][C]([C])[C]nc=O)[O])[O];297.1735:[c]1[c][c][c][c]c1[N+][C][C]([C]N2[C][C]3[C][C]([C]2)c([c][c])n[C]3)[O];303.1841:[c]1[c][c]c([c]c1[N+][C][C]([C]N2[C][C]3[C][C]([C]2)c([c])n[C]3)[O])[O];315.1844:[c]1[c][c]c([c]c1[N+][C][C]([C]N2[C][C]3[C][C]([C]2)c([c][c])n[C]3)[O])[O];327.1982:[c]1[c][c]c([c]c1[N+][C][C]([C]N2[C][C]3[C][C]([C]2)c([c][c][c])n[C]3)[O])[O];345.2109:[c]1[c][c]c([c]c1[N+][C][C]([C]N2[C][C]3[C][C]([C]2)c([c])n([C]3)c([c])=O)[O])[O] 356.19686811209 CNP0052664 C20H26N3O3+ 279.1637:[C14H20N3O3]+H+;297.1735:[C18H23N3O]+;303.1841:[C17H24N3O2]+H+;315.1844:[C18H25N3O2]+;327.1982:[C19H26N3O2-H]+;345.2109:[C19H25N3O3+H]+H+ UHFFFAOYSA NIESREDNVAQROX 521.0495090533498 279.1637_399.6;297.1735_768.5;303.1841_399.6;315.1844_999.0;327.1982_415.0;345.2109_322.8 6 15 1291 1291_CNP0052664 0.0014104280218485022 0.6786271812789448 InChI=1S/C20H25N3O3/c24-17-6-4-16(5-7-17)21-9-18(25)13-22-10-14-8-15(12-22)19-2-1-3-20(26)23(19)11-14/h1-7,14-15,18,21,24-25H,8-13H2/p+1 1306.0;1277.0;653.0;917.0;753.0;1060.0 2 279.1637:[c]1[c]c([c][c]c1[O])[N+][C][C]([C][N][C][C]([C])[C]nc=O)[O];297.1735:[c]([c])c1[C]2[C][C]([C]N([C]2)[C][C]([C][N+]c3[c][c][c][c][c]3)[O])[C]n1;303.1841:[c]1[c]c([c][c]c1[O])[N+][C][C]([C]N2[C][C]3[C][C]([C]2)c([c])n[C]3)[O];315.1844:[c]([c])c1[C]2[C][C]([C]N([C]2)[C][C]([C][N+]c3[c][c]c([c][c]3)[O])[O])[C]n1;327.1982:[c]([c][c])c1[C]2[C][C]([C]N([C]2)[C][C]([C][N+]c3[c][c]c([c][c]3)[O])[O])[C]n1;345.2109:[c]1[c]c([c][c]c1[O])[N+][C][C]([C]N2[C][C]3[C][C]([C]2)c([c])n([C]3)c([c])=O)[O] 356.19686811209 CNP0067716 C20H26N3O3+ 279.1637:[C14H20N3O3]+H+;297.1735:[C18H23N3O]+;303.1841:[C17H24N3O2]+H+;315.1844:[C18H25N3O2]+;327.1982:[C19H26N3O2-H]+;345.2109:[C19H25N3O3+H]+H+ UHFFFAOYSA LFHHUAMCQMHXQL 521.0495090533498 279.1637_399.6;297.1735_768.5;303.1841_399.6;315.1844_999.0;327.1982_415.0;345.2109_322.8 6 15 1291 1291_CNP0067716 0.0014095210306792007 0.6774001394814485 InChI=1S/C22H28O4/c1-5-13-9-15-11-21(26-4)19(24)12-17(15)22(16(13)6-2)14-7-8-18(23)20(10-14)25-3/h7-8,10-13,16,22-24H,5-6,9H2,1-4H3 1324.0;808.0;1572.0;1156.0;1256.0;1584.0;1324.0;1224.0;920.0;1324.0 2 87.0432:c([c])([c]O[C])[O];107.0012:[c]1[c][c][c]c(c1[O])[O];135.1182:[C]([C])[C]1[C][c][c][C][C]1[C][C];245.0757:[c]1[c]c([c]c(c1[O])[O])[C]c2[c]c(c([c][c]2)O[C])[O];246.0829:[c]1[c]c([c]c(c1[O])[O])[C]c2[c]c(c([c][c]2)O[C])[O];297.1735:[C]([C])[C]1[C]c2[c]c([c][c]c2[C](c([c])[c][c]O[C])[C]1[C][C])O[C];303.1841:[C]([C])[C]1[C]c2[c]c(c([c]c2[C]([c][c][c]O[C])[C]1[C][C])[O])O[C];315.1844:[C]([C])[C]1[C]c2[c]c(c([c]c2[C](c([c])[c][c]O[C])[C]1[C][C])[O])O[C];327.1982:[C]([C])[C]1[C]c2[c]c(c([c]c2[C](c3[c][c][c]c([c]3)[O])[C]1[C][C])[O])O[C];345.2109:[C]([C])[C]1[C]c2[c]c(c([c]c2[C]([c][c]c(c([c])[O])O[C])[C]1[C][C])[O])O[C] 356.198759376 CNP0171488 C22H28O4 87.0432:[C4H5O2+H]+H+;107.0012:[C6H4O2-H]+;135.1182:[C10H15]+;245.0757:[C14H11O4+H]+H+;246.0829:[C14H11O4+2H]+H+;297.1735:[C20H24O2]+H+;303.1841:[C19H25O3+H]+H+;315.1844:[C20H26O3]+H+;327.1982:[C21H24O3+2H]+H+;345.2109:[C21H27O4+H]+H+ UHFFFAOYSA XWRKSUJIWPCHLR 520.1073871581311 87.0432_391.9;107.0012_338.1;135.1182_345.8;245.0757_507.2;246.0829_338.1;297.1735_768.5;303.1841_399.6;315.1844_999.0;327.1982_415.0;345.2109_322.8 10 15 1291 1291_CNP0171488 0.0014044137335178788 0.6742030934416483 InChI=1S/C22H28O4/c1-19(2)9-21(5,6)15-13(19)11-12(18(24)25-15)14-16(26-17(11)23)22(7,8)10-20(14,3)4/h9-10H2,1-8H3 1932.0;1144.0;1244.0;1056.0;2032.0;1156.0;808.0;1308.0 2 135.1182:[c]([c])C([C])([C])[C]C([C])([C])[c];245.0757:c12c(c3c(C([C])([C])[C][C]3[C])oc1=O)c(=O)o[c][c]2;246.0829:c12c(c3c(C([C])([C])[C][C]3[C])oc1=O)c(=O)o[c][c]2;297.1735:c1([c]c2c(C([C])([C])[C][C]2[C])oc1=O)c3[c]C([C])([C])[C]C3([C])[C];303.1841:c1([c]c(=O)o[c]C([C])([C])[C][C]([C])[C])c(C([C])([C])[C]C1([C])[C])o;315.1844:c1([c]c2c(C([C])([C])[C][C]2[C])oc1=O)c3c(C([C])([C])[C]C3([C])[C])o;327.1982:c1([c]c2c(C([C])([C])[C]C2([C])[C])oc1=O)c3c(C([C])([C])[C]C3([C])[C])o;345.2109:c1([c]c(=O)oc2[c]C([C])([C])[C]C2([C])[C])c(C([C])([C])[C]C1([C])[C])oc=O 356.198759376 CNP0359142 C22H28O4 135.1182:[C10H14]+H+;245.0757:[C14H11O4+H]+H+;246.0829:[C14H11O4+2H]+H+;297.1735:[C20H25O2]+;303.1841:[C19H28O3-H]+;315.1844:[C20H25O3+H]+H+;327.1982:[C21H28O3-H]+;345.2109:[C21H28O4]+H+ UHFFFAOYSA ANJNSKLJQLGTAJ 517.6526972850857 135.1182_345.8;245.0757_507.2;246.0829_338.1;297.1735_768.5;303.1841_399.6;315.1844_999.0;327.1982_415.0;345.2109_322.8 8 15 1291 1291_CNP0359142 0.0013870837902020667 0.6720645114864837 InChI=1S/C22H28O4/c1-12(20(25)26)16-6-7-17-15-5-4-13-10-14(23)8-9-21(13,2)18(15)11-19(24)22(16,17)3/h4-5,10,12,15-18H,6-9,11H2,1-3H3,(H,25,26) 696.0;1592.0;696.0;1060.0;696.0;796.0;1060.0 2 87.0432:[C]([C])([C])C(=O)[O];135.1182:[C]1=[C]C(=[C])C([C])([C])[C]([C])[C]1;297.1735:[C]1=[C]C2=[C]C([C][C][C]2[C]3[C]C(C4([C])[C]([C][C][C]4[C]13)[C][C])=O)=O;303.1841:[C]1=[C][C]C([C])([C])[C]2[C]C(C3([C])[C]([C][C][C]3[C]12)[C]([C])C(=O)[O])=O;315.1844:[C]1=[C]C(=[C])C([C])([C])[C]2[C]C(C3([C])[C]([C][C][C]3[C]12)[C]([C])C(=O)[O])=O;327.1982:[C]1=[C]C(=[C])C([C])([C][C])[C]2[C]C(C3([C])[C]([C][C][C]3[C]12)[C]([C])C(=O)[O])=O;345.2109:[C]1[C][C]([C]([C])C(=O)[O])C2([C])[C]1[C]([C])[C]([C]C2=O)C3([C])[C][C]C([C]=[C]3)=O 356.198759376 CNP0334249 C22H28O4 87.0432:[C4H6O2]+H+;135.1182:[C10H12+2H]+H+;297.1735:[C20H24O2]+H+;303.1841:[C19H25O3+H]+H+;315.1844:[C20H26O3]+H+;327.1982:[C21H28O3-H]+;345.2109:[C21H27O4+H]+H+ UHFFFAOYSA GKYNTHGILUMXQI 516.0106954488067 87.0432_391.9;135.1182_345.8;297.1735_768.5;303.1841_399.6;315.1844_999.0;327.1982_415.0;345.2109_322.8 7 15 1291 1291_CNP0334249 0.0013951153599058048 0.6710038981129826 InChI=1S/C20H25N3O3/c1-26-17-9-7-15(8-10-17)20(25)22-18-14-23(12-4-6-19(18)24)13-16-5-2-3-11-21-16/h2-3,5,7-11,18-19,24H,4,6,12-14H2,1H3,(H,22,25)/p+1 1729.0;448.0;1439.0;1225.0;1225.0;696.0;1324.0 2 107.0012:[c]([c][c][C]=O)[c]O[C];279.1637:[C]1[C][C]N([C])[C][C]([C]1[O])[N]C(c2[c][c]c([c][c]2)O[C])=O;297.1735:[c]1[c][c]c([C]N([C][C])[C][C][N][C]c2[c][c]c([c][c]2)O[C])[n+][c]1;303.1841:[C]1[C][C]N([C][c][c])[C][C]([C]1[O])[N]C(c2[c][c]c([c][c]2)O[C])=O;315.1844:[c]([c])[c][C]N1[C][C][C][C]([C]([C]1)[N]C(c2[c][c]c([c][c]2)O[C])=O)[O];327.1982:[c]1[c][c]c([C]N([C][C][C])[C][C][N]C(c2[c][c]c([c][c]2)O[C])=O)[n+][c]1;345.2109:[C]1[C][C]N([C]c([c])[n+][c][c])[C][C]([C]1[O])[N]C(c2[c][c]c([c][c]2)O[C])=O 356.19686811209 CNP0037282 C20H26N3O3+ 107.0012:[C6H5O2-2H]+;279.1637:[C15H21N2O3+H]+H+;297.1735:[C18H22N3O]+H+;303.1841:[C17H22N2O3]+H+;315.1844:[C18H23N2O3]+;327.1982:[C19H24N3O2]+H+;345.2109:[C19H25N3O3+H]+H+ UHFFFAOYSA JURNYPOBSFAMOV 515.196357189445 107.0012_338.1;279.1637_399.6;297.1735_768.5;303.1841_399.6;315.1844_999.0;327.1982_415.0;345.2109_322.8 7 15 1291 1291_CNP0037282 0.0014345008980298209 0.6684643604160712 InChI=1S/C22H28O4/c1-13(5-4-6-14(2)21(25)26)20-19(24)12-18-17-8-7-16(23)11-15(17)9-10-22(18,20)3/h4-6,15,17-18H,7-12H2,1-3H3,(H,25,26) 448.0;1492.0;696.0;1144.0;696.0;796.0;1144.0 2 87.0432:C([C])(=[C])C(=O)[O];135.1182:[C]1[C][C]([C])[C]([C])[C]([C])[C]1[C];297.1735:[C](=[C][C]=[C][C])C([C])=C1C([C][C]2[C]3[C][C]C([C][C]3[C][C][C]21)=O)=O;303.1841:[C](=[C][C]=C([C])C(=O)[O])C([C])=C1C([C][C]([C][C][C])C1([C])[C][C])=O;315.1844:[C](=[C][C]=C([C])C(=O)[O])C([C])=C1C([C][C]2[C]([C])[C]([C][C]C21[C])[C])=O;327.1982:[C](=[C][C]=C([C])C(=O)[O])C([C])=C1C([C][C]2[C]([C][C])[C]([C][C]C21[C])[C])=O;345.2109:[C](=[C][C]=C([C])C(=O)[O])C([C])=C1C([C][C]([C][C][C]C([C])=O)C1([C])[C][C])=O 356.198759376 CNP0079620 C22H28O4 87.0432:[C4H5O2+H]+H+;135.1182:[C10H16-H]+;297.1735:[C20H24O2]+H+;303.1841:[C19H25O3+H]+H+;315.1844:[C20H26O3]+H+;327.1982:[C21H28O3-H]+;345.2109:[C21H27O4+H]+H+ UHFFFAOYSA VPELENZNBAVUTK 513.2465017950525 87.0432_391.9;135.1182_345.8;297.1735_768.5;303.1841_399.6;315.1844_999.0;327.1982_415.0;345.2109_322.8 7 15 1291 1291_CNP0079620 0.0013851434029294655 0.6589869513622448 InChI=1S/C22H28O4/c1-22(2,23)13-12-17-20(25-4)14-19(24-3)16-10-11-18(26-21(16)17)15-8-6-5-7-9-15/h5-9,14,18,23H,10-13H2,1-4H3 1784.0;1256.0;348.0;1684.0;2044.0;1324.0;920.0;1324.0 2 87.0432:[c]([c][c]O[C])[O];149.012:c1([c]c([c]c([c]1)[O])O[C])O[C];279.1637:[C]1[C]c2c([c]c(c([C][C]C([C])([C])[O])c2O[C]1)O[C])O[C];297.1735:[c]1[c][c][c]c([c]1)[C]2[C][C][c]c(c([C][C][C]([C])[C])c([c])O[C])O2;303.1841:[c]([c])[c][C][C][C]c1c([c]c(c([C][C]C([C])([C])[O])[c]1)O[C])O[C];315.1844:[c]1[c][c][c]c([c]1)[C]2[C][C][c]c(c([C][C]C([C])([C])[O])c([c])O[C])O2;327.1982:[c]1[c][c][c]c([c]1)[C]2[C][C]c3c([c]c(c([C][C][C]([C])[C])c3O2)O[C])[O];345.2109:[c]([c])c([c][c])[C]1[C][C]c2c([c]c(c([C][C]C([C])([C])[O])c2O1)O[C])O[C] 356.198759376 CNP0271213 C22H28O4 87.0432:[C4H4O2+2H]+H+;149.012:[C8H7O3-2H]+;279.1637:[C16H23O4]+;297.1735:[C20H23O2+H]+H+;303.1841:[C19H25O3+H]+H+;315.1844:[C20H25O3+H]+H+;327.1982:[C21H24O3+2H]+H+;345.2109:[C21H27O4+H]+H+ UHFFFAOYSA LUGSEMDQUBBXEJ 505.9697532786028 87.0432_391.9;149.012_407.3;279.1637_399.6;297.1735_768.5;303.1841_399.6;315.1844_999.0;327.1982_415.0;345.2109_322.8 8 15 1291 1291_CNP0271213 0.0014092466693452592 0.6424017853045094 InChI=1S/C18H24N6O2/c1-2-4-15(5-3-1)14-19-16-20-17(23-6-10-25-11-7-23)22-18(21-16)24-8-12-26-13-9-24/h1-5H,6-14H2,(H,19,20,21,22) 348.0;1385.0;2044.0;1585.0;708.0;1324.0 2 279.1637:[C]1[C]N([C][C]O1)c2nc(=N[C])nc(n2)N3[C][C]O[C][C]3;297.1735:[c]1[c][c][c]c([c]1)[C]N=c2nc(nc(n2)N([C][C])[C][C])[N][C][C];303.1841:[c]([c])[c][C]N=c1nc(nc(n1)N2[C][C]O[C][C]2)N([C][C])[C][C];315.1844:[c]1[c][c][c]c([c]1)[C]N=c2nc(nc(n2)N([C][C])[C][C])[N][C][C][O];327.1982:[c]1[c][c][c]c([c]1)[C]N=c2nc(nc(n2)N3[C][C]O[C][C]3)N([C])[C][C];345.2109:[c]([c])c([c][c])[C]N=c1nc(nc(n1)N2[C][C]O[C][C]2)N3[C][C]O[C][C]3 356.196074008 CNP0043138 C18H24N6O2 279.1637:[C12H19N6O2]+;297.1735:[C16H20N6]+H+;303.1841:[C15H21N6O+H]+H+;315.1844:[C16H20N6O+2H]+H+;327.1982:[C17H22N6O]+H+;345.2109:[C17H23N6O2+H]+H+ UHFFFAOYSA QNWZQLGRNOWGTN 493.2356735506657 279.1637_399.6;297.1735_768.5;303.1841_399.6;315.1844_999.0;327.1982_415.0;345.2109_322.8 6 15 1291 1291_CNP0043138 0.001359922203326098 0.6340727357145499 InChI=1S/C18H24N6O2/c25-12-15-9-24(22-21-15)10-16-6-14-3-5-23(16)11-17(14)18(26)20-8-13-2-1-4-19-7-13/h1-2,4,7,9,14,16-17,25H,3,5-6,8,10-12H2,(H,20,26) 1630.0;348.0;1370.0;2042.0;1325.0;1213.0;1324.0 2 87.0432:[c]([C][O])nn[n];279.1637:[C]1[C][C]2[C][C]([C]n3[c]c([C][O])nn3)N1[C][C]2C(=N[C])[O];297.1735:[c]1[c][c]n[c]c1[C]N=C([C]2[C]N3[C][C][C]2[C][C]3[C]n[c][c])[O];303.1841:[c]([c])[c][C]N=C([C]1[C]N2[C][C][C]1[C][C]2[C]n[c]c([C][O])[n])[O];315.1844:[c]1[c][c]n[c]c1[C]N=C([C]2[C]N3[C][C][C]2[C][C]3[C]n([c])n[n])[O];327.1982:[c]1[c][c]n[c]c1[C]N=C([C]2[C][N][C]([C][C]2[C])[C]n3[c]c([C])nn3)[O];345.2109:[C]1[C][C]2[C][C]([C]n3[c]c([C][O])nn3)N1[C][C]2C(=N[C]c([c])[c]n[c])[O] 356.196074008 CNP0093951 C18H24N6O2 87.0432:[C2H3N3O+H]+H+;279.1637:[C13H20N5O2]+H+;297.1735:[C17H21N4O]+;303.1841:[C16H22N4O2]+H+;315.1844:[C16H21N6O+H]+H+;327.1982:[C17H20N6O+2H]+H+;345.2109:[C17H23N6O2+H]+H+ UHFFFAOYSA PIFXQERXDOOUPF 486.840634684774 87.0432_391.9;279.1637_399.6;297.1735_768.5;303.1841_399.6;315.1844_999.0;327.1982_415.0;345.2109_322.8 7 15 1291 1291_CNP0093951 0.0013534192551424116 0.6335309739692229 InChI=1S/C22H28O4/c1-5-22(24)9-8-16-14-7-6-13-10-17(23)18(25-3)11-15(13)20(14)19(26-4)12-21(16,22)2/h1,10-11,14,16,19-20,23-24H,6-9,12H2,2-4H3 1324.0;1056.0;1256.0;696.0;808.0;920.0;937.0 2 87.0432:c([c])([c]O[C])[O];107.0012:[c]1[c]c(c([c][c]1)[O])[O];297.1735:C(#[C])C1([C][C][C]([C]2[C][C]c3[c][c]c([c]c3[C]2)O[C])C1([C])[C])[O];303.1841:[C]1[C]c2[c]c(c([c]c2[C]3[C]1[C]([C][C])[C]([C])[C][C]3O[C])O[C])[O];315.1844:[C]1[C]c2[c][c]c([c]c2[C]3[C]1[C]4[C][C][C](C4([C])[C][C]3O[C])[O])O[C];327.1982:C(#[C])C1([C][C][C]2[C]3[C][C]c4[c][c]c([c]c4[C]3[C]([C]C21[C])O[C])[O])[O];345.2109:[C]1[C]c2[c]c(c([c]c2[C]3[C]1[C]4[C][C]C([C])(C4([C])[C][C]3O[C])[O])O[C])[O] 356.19875937599994 CNP0194650 C22H28O4 87.0432:[C4H5O2+H]+H+;107.0012:[C6H3O2]+;297.1735:[C20H22O2+2H]+H+;303.1841:[C19H26O3]+H+;315.1844:[C20H25O3+H]+H+;327.1982:[C21H24O3+2H]+H+;345.2109:[C21H27O4+H]+H+ UHFFFAOYSA VEOHTUFTOVEAPW 486.4246703685576 87.0432_391.9;107.0012_338.1;297.1735_768.5;303.1841_399.6;315.1844_999.0;327.1982_415.0;345.2109_322.8 7 15 1291 1291_CNP0194650 0.001389625001593981 0.6310222442966117 InChI=1S/C22H28O4/c1-22(2,23)14-13-18-19(24-3)15-17(20(25-4)21(18)26-5)12-11-16-9-7-6-8-10-16/h6-10,13-15,23H,11-12H2,1-5H3 1224.0;348.0;1684.0;2648.0;1324.0;920.0;1324.0 2 87.0432:[c]([c]O[C])O[C];279.1637:[C]([C])c1[c]c(c([C]=[C]C([C])([C])[O])c(c1O[C])O[C])O[C];297.1735:[c]1[c][c][c]c([c]1)[C][C]c([c])c(c([c][C]=[C][C]([C])[C])O[C])O[C];303.1841:[c]([c])c([c][c])[C][C]c([c])c(c([c][C]=[C]C([C])([C])[O])O[C])O[C];315.1844:[c]1[c][c][c]c([c]1)[C][C]c([c])c(c([c][C]=[C]C([C])([C])[O])O[C])O[C];327.1982:[c]1[c][c][c]c([c]1)[C][C]c2[c]c(c([C]=[C][C]([C])[C])c(c2O[C])O[C])[O];345.2109:[c]([c])c([c][c])[C][C]c1[c]c(c([C]=[C]C([C])([C])[O])c(c1O[C])O[C])O[C] 356.198759376 CNP0268605 C22H28O4 87.0432:[C4H6O2]+H+;279.1637:[C16H23O4]+;297.1735:[C20H23O2+H]+H+;303.1841:[C19H24O3+2H]+H+;315.1844:[C20H25O3+H]+H+;327.1982:[C21H24O3+2H]+H+;345.2109:[C21H27O4+H]+H+ UHFFFAOYSA VAWLOHIDGSDNAL 484.4984693552145 87.0432_391.9;279.1637_399.6;297.1735_768.5;303.1841_399.6;315.1844_999.0;327.1982_415.0;345.2109_322.8 7 15 1291 1291_CNP0268605 0.0013883700785779407 0.6302102265746701 InChI=1S/C22H28O4/c1-19(2)13-6-7-16-21(4)10-12(23)9-20(21,3)11-17(25)22(16,5)14(13)8-15(24)18(19)26/h6,8,14,16,24H,7,9-11H2,1-5H3 1508.0;1392.0;1056.0;1492.0;696.0;796.0;1060.0 2 87.0432:C([C][O])([C][C])=O;135.1182:[C]1[C]=C([C][C]([C])[C]1)[C]([C])[C];297.1735:[C]1[C]=C2[C]([C]=[C]C(C2([C])[C])=O)C3([C])[C]1[C]([C])C([C])([C])[C]C3=O;303.1841:[C]([C]=[C]C([C])([C])[C]=O)[C]1C([C])([C][C]=O)C([C])([C])[C]C([C]1[C])=O;315.1844:[C]1[C]=C2[C]([C]=C(C(C2([C])[C])=O)[O])C3([C])[C]1[C]([C])C([C])([C])[C]C3=O;327.1982:[C]1[C]=C2[C]([C]=C(C(C2([C])[C])=O)[O])C3([C])[C]1C([C])([C])C([C])([C])[C]C3=O;345.2109:C1([C]C2([C])[C]C(C([C])([C]3[C]=C(C(C([C])([C])[C]3)=O)[O])[C]([C])C2([C])[C]1)=O)=O 356.198759376 CNP0286680 C22H28O4 87.0432:[C4H4O2+2H]+H+;135.1182:[C10H14]+H+;297.1735:[C20H24O2]+H+;303.1841:[C19H25O3+H]+H+;315.1844:[C20H26O3]+H+;327.1982:[C21H28O3-H]+;345.2109:[C21H27O4+H]+H+ UHFFFAOYSA ZNVJUUJXCJWXED 483.87500267567054 87.0432_391.9;135.1182_345.8;297.1735_768.5;303.1841_399.6;315.1844_999.0;327.1982_415.0;345.2109_322.8 7 15 1291 1291_CNP0286680 0.001352536613899194 0.6091598410455653 InChI=1S/C22H28O4/c1-18(2)15(23)6-5-14-21-12-11-20(4)16(24)8-9-19(20,3)13(21)7-10-22(14,18)26-17(21)25/h7,10,13-14H,5-6,8-9,11-12H2,1-4H3 1056.0;1404.0;696.0;796.0;1060.0 2 297.1735:[C]1[C][C]2[C]3[C][C]C4([C])C([C][C]C4([C])[C]3[C]=[C][C]2[C]([C])C1=O)=O;303.1841:[C]1[C][C]C([C]=[C][C]C2([C])[C][C]C(C2([C])[C])=O)(C([C])([C])C1=O)[O];315.1844:[C]1[C]C(C2([C])[C][C]C34[C]([C]=[C]C([C]3[C])([C]([C])[C])OC4=O)C12[C])=O;327.1982:[C][C][C]1C23[C][C]C4([C])C([C][C]C4([C])[C]3[C]=[C]C1([C]([C])[C])OC2=O)=O;345.2109:[C]1[C][C]2C3([C][C]C4([C])C([C][C]C4([C])[C]3)=O)C(=O)OC2([C])C([C])([C])C1=O 356.19875937599994 CNP0149547 C22H28O4 297.1735:[C20H25O2]+;303.1841:[C19H26O3]+H+;315.1844:[C20H26O3]+H+;327.1982:[C21H28O3-H]+;345.2109:[C21H27O4+H]+H+ UHFFFAOYSA ZZCFOYQURYOXSX 467.712530337541 297.1735_768.5;303.1841_399.6;315.1844_999.0;327.1982_415.0;345.2109_322.8 5 15 1291 1291_CNP0149547 0.001369160238431588 0.6006601231943721 InChI=1S/C22H28O4/c1-14(6-8-16-12-17(23)9-11-19(16)24)7-10-18-15(2)21(25)20(26-5)13-22(18,3)4/h6,9,11-13,23-24H,7-8,10H2,1-5H3 1408.0;1056.0;1060.0;1060.0;796.0;1060.0 2 135.1182:[C]([C][C][C])C(=[C][C])[C]([C])[C];297.1735:[C]([C]=C([C])[C][C]C(=[C][C])C([C])([C])[C]=[C])c1[c]c([c][c]c1[O])[O];303.1841:[C]([C]=C([C])[C][C][C]C([C])([C])[C]=[C]O[C])c1[c]c([c][c]c1[O])[O];315.1844:[C]([C]=C([C])[C][C]C(=C([C])[C]=O)C([C])([C])[C])c1[c]c([c][c]c1[O])[O];327.1982:[C]([C]=C([C])[C][C]C(=[C][C])C([C])([C])[C]=[C]O[C])c1[c]c([c][c]c1[O])[O];345.2109:[C]([C]=C([C])[C][C]C(=C([C])C([C]O[C])=O)[C]([C])[C])c1[c]c([c][c]c1[O])[O] 356.19875937599994 CNP0188851 C22H28O4 135.1182:[C10H16-H]+;297.1735:[C20H24O2]+H+;303.1841:[C19H25O3+H]+H+;315.1844:[C20H25O3+H]+H+;327.1982:[C21H28O3-H]+;345.2109:[C21H27O4+H]+H+ UHFFFAOYSA VVDMXCRDDIGAEP 461.1864524915141 135.1182_345.8;297.1735_768.5;303.1841_399.6;315.1844_999.0;327.1982_415.0;345.2109_322.8 6 15 1291 1291_CNP0188851 0.0013495675007766026 0.5889723017753106 InChI=1S/C22H28O4/c1-26-21-12-8-11-20(25)22(21)19(24)10-7-5-3-2-4-6-9-17-13-15-18(23)16-14-17/h8,11-16,23,25H,2-7,9-10H2,1H3 1772.0;808.0;1572.0;808.0;1584.0;1324.0;1224.0;920.0;1324.0 2 87.0432:[c]([c][O])[c]O[C];107.0012:[c]1[c][c]c([c]c1[O])[O];135.1182:[C][C][C][C][C]c([c][c])[c][c];149.012:[c]1[c][c]c(c(C([C])=O)c1[O])[O];297.1735:[C]([C][C][C][C]c1[c][c][c][c][c]1)[C][C][C]C([c]c([c][c])O[C])=O;303.1841:[C]([C][C][C][C]c1[c][c]c([c][c]1)[O])[C][C][C]C([c]c([c])O[C])=O;315.1844:[C]([C][C][C][C]c1[c][c]c([c][c]1)[O])[C][C][C]C([c]c([c][c])O[C])=O;327.1982:[C]([C][C][C][C]c1[c][c][c][c][c]1)[C][C][C]C(c2c([c][c][c]c2[O])[O])=O;345.2109:[C]([C][C][C][C]c1[c][c]c([c][c]1)[O])[C][C][C]C(c(c([c])[O])c([c])O[C])=O 356.19875937599994 CNP0117926 C22H28O4 87.0432:[C4H4O2+2H]+H+;107.0012:[C6H4O2-H]+;135.1182:[C10H14]+H+;149.012:[C8H6O3-H]+;297.1735:[C20H24O2]+H+;303.1841:[C19H25O3+H]+H+;315.1844:[C20H26O3]+H+;327.1982:[C21H24O3+2H]+H+;345.2109:[C21H27O4+H]+H+ UHFFFAOYSA RIAGDOZDWVDTRR 452.2125507965832 87.0432_391.9;107.0012_338.1;135.1182_345.8;149.012_407.3;297.1735_768.5;303.1841_399.6;315.1844_999.0;327.1982_415.0;345.2109_322.8 9 15 1291 1291_CNP0117926 0.0013565970891877479 0.5510949527232667 InChI=1S/C22H28O4/c1-14-12-21(26-5)16(3)15(2)19(14)9-11-22(4,25)10-8-17-13-18(23)6-7-20(17)24/h6-8,10,12-13,23-25H,9,11H2,1-5H3 1772.0;1572.0;1584.0;1324.0;1224.0;920.0;1324.0 2 107.0012:[C]=[C]c([c][c][O])[c][O];135.1182:[C][C]c(c([C])[c])c([C])[c][C];297.1735:[C](=[C]c([c])[c][c])C([C])([C][C]c1c([C])[c]c(c([C])c1[C])O[C])[O];303.1841:[C](=[C][c]c([c])[O])C([C])([C][C]c1c([C])[c]c(c([C])c1[C])O[C])[O];315.1844:[C](=[C]c([c])c([c])[O])C([C])([C][C]c1c([C])[c]c(c([C])c1[C])O[C])[O];327.1982:[c]1[c][c][c]c([C]=[C]C([C])([C][C]c2c([C])[c]c(c([C])c2[C])[O])[O])c1[O];345.2109:[C](=[C]c([c][c][O])c([c])[O])C([C])([C][C]c1c([C])[c]c(c([C])c1[C])O[C])[O] 356.198759376 CNP0251007 C22H28O4 107.0012:[C6H5O2-2H]+;135.1182:[C10H14]+H+;297.1735:[C20H24O2]+H+;303.1841:[C19H25O3+H]+H+;315.1844:[C20H26O3]+H+;327.1982:[C21H24O3+2H]+H+;345.2109:[C21H27O4+H]+H+ UHFFFAOYSA JEYHRQCMOMICDC 423.130346793768 107.0012_338.1;135.1182_345.8;297.1735_768.5;303.1841_399.6;315.1844_999.0;327.1982_415.0;345.2109_322.8 7 15 1291 1291_CNP0251007 0.0013194009472106624 0.5504405611140426 InChI=1S/C22H28O4/c1-14(5-7-17-12-18(24)8-10-21(17)25)6-9-19-15(2)11-22(26-4)20(13-23)16(19)3/h5,8,10-12,23-25H,6-7,9,13H2,1-4H3 1224.0;1572.0;1572.0;1324.0;1224.0;920.0;1324.0 2 87.0432:[c]([C][O])[c]O[C];135.1182:[C]([C]C([C])=[C])c([c][C])[c][C];297.1735:[C]([C]=C([C])[C][C]c1c([C])[c]c([c]c1[C])O[C])[c][c]c([c][c])[O];303.1841:[C]([C]=C([C])[C][C]c1c([C])[c]c(c([C][O])c1[C])O[C])[c]c([c])[O];315.1844:[C]([C]=C([C])[C][C]c1c([C])[c]c(c([C][O])c1[C])O[C])c([c])c([c])[O];327.1982:[C]([C]=C([C])[C][C]c1c([C])[c]c(c([C])c1[C])[O])c2[c]c([c][c]c2[O])[O];345.2109:[C]([C]=C([C])[C][C]c1c([C])[c]c(c([C][O])c1[C])O[C])c([c][c][O])c([c])[O] 356.19875937599994 CNP0149671 C22H28O4 87.0432:[C4H6O2]+H+;135.1182:[C10H14]+H+;297.1735:[C20H24O2]+H+;303.1841:[C19H25O3+H]+H+;315.1844:[C20H26O3]+H+;327.1982:[C21H24O3+2H]+H+;345.2109:[C21H27O4+H]+H+ UHFFFAOYSA DTZFUCOWUPHKLW 422.6279053411985 87.0432_391.9;135.1182_345.8;297.1735_768.5;303.1841_399.6;315.1844_999.0;327.1982_415.0;345.2109_322.8 7 15 1291 1291_CNP0149671 0.0013101978247715832 0.5292214716015782 InChI=1S/C17H28N2O6/c1-10(2)5-12(15(23)17(8-21)9-25-17)19-16(24)13(7-20)18-14(22)6-11(3)4/h11-13,20-21H,1,5-9H2,2-4H3,(H,18,22)(H,19,24) 1168.0;696.0;796.0;1156.0;1520.0;708.0 2 87.0432:[C]([C][O])([C])[C]=O;245.0757:[C]([C][O])(C(=N[C]C(C1([C][O])[C]O1)=O)[O])N=[C][O];246.0829:[C]([C][O])(C(=N[C]C(C1([C][O])[C]O1)=O)[O])N=[C][O];297.1735:C(=[C])([C])[C][C](C([C][C][O])=O)N=C([C]N=C([C][C]([C])[C])[O])[O];315.1844:[C]([C])[C][C](C([C][C][O])=O)N=C([C]([C][O])N=C([C][C]([C])[C])[O])[O];327.1982:C(=[C])([C])[C][C](C([C][C][O])=O)N=C([C]([C][O])N=C([C][C]([C])[C])[O])[O] 356.19473661599994 CNP0426065 C17H28N2O6 87.0432:[C4H5O2+H]+H+;245.0757:[C9H12N2O6]+H+;246.0829:[C9H12N2O6+H]+H+;297.1735:[C15H23N2O4+H]+H+;315.1844:[C15H24N2O5+2H]+H+;327.1982:[C16H26N2O5]+H+ UHFFFAOYSA SXWGOLIJFPVAOI 406.3359021942098 87.0432_391.9;245.0757_507.2;246.0829_338.1;297.1735_768.5;315.1844_999.0;327.1982_415.0 6 15 1291 1291_CNP0426065 0.0012423838040788882 0.4914956967522375 InChI=1S/C17H28N2O6/c1-24-9-11-3-2-6-19(11)14(20)7-12-15(21)16(22)13(25-12)8-18-17(23)10-4-5-10/h10-13,15-16,21-22H,2-9H2,1H3,(H,18,23) 1013.0;1056.0;696.0;1573.0;696.0 2 87.0432:[C]([C])[C]([C][O])[O];279.1637:[C]1[C][C]N([C]1[C]O[C])C([C][C]O[C][C]N=[C][C]2[C][C]2)=O;297.1735:[C]1[C][C]N([C]1[C]O[C])C([C][C]O[C][C]N=C([C]2[C][C]2)[O])=O;315.1844:[C]1[C][C]1C(=N[C][C][C]([C]([C][C]C([N][C]([C])[C]O[C])=O)[O])[O])[O];327.1982:[C]1[C][C]N([C]1[C]O[C])C([C][C]O[C]([C]N=C([C]2[C][C]2)[O])[C][O])=O 356.19473661599994 CNP0294740 C17H28N2O6 87.0432:[C4H7O2]+;279.1637:[C15H22N2O3]+H+;297.1735:[C15H24N2O4]+H+;315.1844:[C15H24N2O5+2H]+H+;327.1982:[C16H26N2O5]+H+ UHFFFAOYSA PRLFRVMPOKICTG 377.3700767657905 87.0432_391.9;279.1637_399.6;297.1735_768.5;315.1844_999.0;327.1982_415.0 5 15 1291 1291_CNP0294740 0.001209701233577573 0.4477160318018998 InChI=1S/C23H24N4/c1-16-7-5-8-17(15-16)27-13-6-11-21(27)25-22-18-9-3-4-10-20(18)24-23-19(22)12-14-26(23)2/h3-5,7-10,15H,6,11-14H2,1-2H3 2077.0;1324.0;1934.0;753.0;1324.0 2 246.0829:[c]1[c][c]c2c([c]1)nc3c([C][C]N3[C])c2N=[C][N][c][c];279.1637:[c]1[c][c]c2c([c]1)nc3c([C][C]N3[C])c2N=C4[C][C][C]N4[c];303.1841:[c]1[c][c]c([c]c1[C])N2[C][C][C]C2=Nc3[c]c([c][c])n[c]c3[C][C];315.1844:[c]1[c][c]c2c([c]1)n[c]c([C])c2N=C3[C][C][C]N3c4[c][c][c]c([C])[c]4;345.2109:[c]1[c][c]c([c]c1[C])N2[C][C][C]C2=Nc3c([c])c([c][c])nc4c3[C][C]N4[C] 356.20009676800004 CNP0185417 C23H24N4 246.0829:[C15H12N4-2H]+;279.1637:[C17H17N4+H]+H+;303.1841:[C20H19N3+H]+H+;315.1844:[C21H19N3+H]+H+;345.2109:[C22H23N4+H]+H+ UHFFFAOYSA BPBXMBOYHUNGSS 343.7560784495085 246.0829_338.1;279.1637_399.6;303.1841_399.6;315.1844_999.0;345.2109_322.8 5 15 1291 1291_CNP0185417 0.0011761646735494757 0.421846089097837 InChI=1S/C17H28N2O6/c1-7(2)10-13(25-17(10)24)15(21)18-11(8(3)4)14(20)19-12(9(5)6)16(22)23/h7-13H,1-6H3,(H,18,21)(H,19,20)(H,22,23) 653.0;796.0;1156.0;808.0 2 87.0432:[C]([C])[C]C(=O)[O];297.1735:[C]([C])[C]1[C](C(=N[C]([C]([C])[C])C(=N[C][C]([C])[C])[O])[O])OC1=O;315.1844:[C]([C])[C][C](C(=N[C]([C]([C])[C])C(=N[C]([C]([C])[C])C(=O)[O])[O])[O])[O];327.1982:[C]([C])([C])[C][C](C(=N[C]([C]([C])[C])C(=N[C]([C]([C])[C])C(=O)[O])[O])[O])[O] 356.194736616 CNP0281661 C17H28N2O6 87.0432:[C4H6O2]+H+;297.1735:[C15H23N2O4+H]+H+;315.1844:[C15H25N2O5+H]+H+;327.1982:[C16H28N2O5-H]+ UHFFFAOYSA PDPYJYDVMZXUKQ 323.8931532424949 87.0432_391.9;297.1735_768.5;315.1844_999.0;327.1982_415.0 4 15 1291 1291_CNP0281661 0.001133144068609348 0.4035204303933777 InChI=1S/C22H28O4/c1-17(13-9-15-19(3)21(23)25-5)11-7-8-12-18(2)14-10-16-20(4)22(24)26-6/h7-16H,1-6H3 612.0;896.0;1291.0;348.0;1191.0 2 87.0432:[C]([C])C(=O)O[C];135.1182:[C](=[C])[C]=C([C])[C]=[C][C]=[C][C];279.1637:[C](=[C][C]=C([C])[C]=[C][C]=[C][C])[C]=C([C])[C]=[C][C]=C([C])[C]O[C];297.1735:[C](=[C][C]=C([C])[C]=[C][C]=[C][C])[C]=C([C])[C]=[C][C]=C([C])C(=O)O[C];327.1982:[C](=[C][C]=[C][C]=[C][C]=C([C])[C]O[C])[C]=C([C])[C]=[C][C]=C([C])C(=O)O[C] 356.198759376 CNP0322225 C22H28O4 87.0432:[C4H6O2]+H+;135.1182:[C10H12+2H]+H+;279.1637:[C20H25O-2H]+;297.1735:[C20H25O2]+;327.1982:[C21H25O3+H]+H+ UHFFFAOYSA OXNHRKGZZFWUQZ 309.82272439076155 87.0432_391.9;135.1182_345.8;279.1637_399.6;297.1735_768.5;327.1982_415.0 5 15 1291 1291_CNP0322225 0.0011116880986593422 0.3961853495198629 InChI=1S/C22H28O4/c1-21(2,3)25-19(23)13-15-7-9-18-12-16(8-10-17(18)11-15)14-20(24)26-22(4,5)6/h7-12H,13-14H2,1-6H3 696.0;1784.0;920.0;1967.0;1191.0;1324.0 2 87.0432:[C]([C])([C])O[C]=O;107.0012:[c][c]c([c])[C]C(=O)[O];245.0757:[c]1[c]c([c]c2[c][c]c([c]c12)[C]C(=O)[O])[C]C(=O)[O];315.1844:[c]1[c]c([c][c]c1[c][c][C][C]OC([C])([C])[C])[C]C(=O)OC([C])([C])[C];327.1982:[c]1[c]c([c]c2[c][c]c([c]c12)[C]C(=O)OC([C])([C])[C])[C][C]O[C]([C])[C];345.2109:[c]1[c]c([c]c([c])c1[c][c][C]C(=O)OC([C])([C])[C])[C]C(=O)OC([C])([C])[C] 356.19875937599994 CNP0257420 C22H28O4 87.0432:[C4H6O2]+H+;107.0012:[C6H5O2-2H]+;245.0757:[C14H10O4+2H]+H+;315.1844:[C20H26O3]+H+;327.1982:[C21H25O3+H]+H+;345.2109:[C21H27O4+H]+H+ UHFFFAOYSA DJODQVAQHJJHJF 304.1908540598257 87.0432_391.9;107.0012_338.1;245.0757_507.2;315.1844_999.0;327.1982_415.0;345.2109_322.8 6 15 1291 1291_CNP0257420 0.001128407800691397 0.3457447001487446 InChI=1S/C18H32N2OS2/c19-16-22-14-10-6-2-1-4-8-12-18(21)13-9-5-3-7-11-15-23-17-20/h18,21H,1-15H2 644.0;1262.0;1450.0 2 303.1841:[C]([C][C][C][C][C]([C][C][C][C][C][C][C][S])[O])[C][C][C][S];315.1844:[C]([C][C][C][C][C]([C][C][C][C][C][C][C][S])[O])[C][C][C]S[C];327.1982:[C]([C][C][C][C][C][C][C][C][C][C][C][C]SC#N)[C][C][C]S[C] 356.19560564400007 CNP0344695 C18H32N2OS2 303.1841:[C16H32OS2-H]+;315.1844:[C17H32OS2-H]+;327.1982:[C18H30NS2+2H]+H+ UHFFFAOYSA VATLQZFVRAMNQM 265.4625562312271 303.1841_399.6;315.1844_999.0;327.1982_415.0 3 15 1291 1291_CNP0344695 0.0010449739313725694 0.3111613702421187 InChI=1S/C22H28O4/c1-13-14(2)22(16-8-10-18(24-4)20(12-16)26-6)21(13)15-7-9-17(23-3)19(11-15)25-5/h7-14,21-22H,1-6H3 1224.0;1672.0;2648.0;1324.0;1324.0 2 87.0432:[c]([c]O[C])O[C];135.1182:[c][c]c([c])[C]1[C]([C])[C]([C])[C]1;303.1841:[c][c]c([c][c]O[C])[C]1[C]([C])[C]([C])[C]1[c][c]c(c([c])O[C])O[C];315.1844:[c][c]c([c][c]O[C])[C]1[C]([C])[C]([C])[C]1c2[c][c]c(c([c]2)O[C])O[C];345.2109:[c]1[c]c([c]c(c1O[C])O[C])[C]2[C]([C])[C]([C])[C]2[c][c]c(c([c])O[C])O[C] 356.198759376 CNP0230529 C22H28O4 87.0432:[C4H6O2]+H+;135.1182:[C10H13+H]+H+;303.1841:[C19H24O3+2H]+H+;315.1844:[C20H25O3+H]+H+;345.2109:[C21H27O4+H]+H+ UHFFFAOYSA IOTXFXWARGNLEJ 238.9094979889716 87.0432_391.9;135.1182_345.8;303.1841_399.6;315.1844_999.0;345.2109_322.8 5 15 1291 1291_CNP0230529 0.0010495084659570364 0.3111613702421187 InChI=1S/C22H28O4/c1-13-9-16-11-20(25-5)21(26-6)12-17(16)22(14(13)2)15-7-8-18(23-3)19(10-15)24-4/h7-8,10-14,22H,9H2,1-6H3 1224.0;1672.0;2648.0;1324.0;1324.0 2 87.0432:[c]([c]O[C])O[C];135.1182:[C]1([C])[C]c([c])c([c])[C][C]1[C];303.1841:[C]1([C])[C]c([c])c([c][c]O[C])[C]([C]1[C])[c][c]c(c([c])O[C])O[C];315.1844:[c][c]c([c][c]O[C])[C]1[C]([C])[C]([C])[C]c2[c]c(c([c]c21)O[C])O[C];345.2109:[C]1([C])[C]c2[c]c(c([c]c2[C]([C]1[C])[c][c]c(c([c])O[C])O[C])O[C])O[C] 356.198759376 CNP0267167 C22H28O4 87.0432:[C4H6O2]+H+;135.1182:[C10H13+H]+H+;303.1841:[C19H24O3+2H]+H+;315.1844:[C20H25O3+H]+H+;345.2109:[C21H27O4+H]+H+ UHFFFAOYSA WYBOVISLCPAJFV 238.9094979889716 87.0432_391.9;135.1182_345.8;303.1841_399.6;315.1844_999.0;345.2109_322.8 5 15 1291 1291_CNP0267167 0.0010462177437783407 0.2966019525582664 InChI=1S/C22H28O4/c1-16(2)12-13-26-19-10-8-17(9-11-19)6-7-18-14-20(23-3)22(25-5)21(15-18)24-4/h8-12,14-15H,6-7,13H2,1-5H3 1224.0;2648.0;1324.0;1324.0 2 87.0432:[c]([c]O[C])O[C];303.1841:[C]([C][c][c][c]c([c])O[C][C]=C([C])[C])c([c])[c]c([c]O[C])O[C];315.1844:[C]([C]c1[c][c]c([c][c]1)O[C][C]=C([C])[C])c([c])[c]c([c]O[C])O[C];345.2109:[C]([C][c][c][c]c([c])O[C][C]=C([C])[C])c1[c]c(c(c([c]1)O[C])O[C])O[C] 356.198759376 CNP0354894 C22H28O4 87.0432:[C4H6O2]+H+;303.1841:[C19H24O3+2H]+H+;315.1844:[C20H25O3+H]+H+;345.2109:[C21H27O4+H]+H+ UHFFFAOYSA MAIBJLULESJFCV 227.73078654688504 87.0432_391.9;303.1841_399.6;315.1844_999.0;345.2109_322.8 4 15 1291 1291_CNP0354894 0.0010545119476824602 0.1985912557762904 InChI=1S/C18H32N2OS2/c21-18(9-2-1-7-16-10-13-22-23-16)19-14-15-6-5-12-20-11-4-3-8-17(15)20/h15-17H,1-14H2,(H,19,21) 448.0;1180.0;1449.0 2 107.0012:[C]1[C][C]SS1;327.1982:[C]([C][C][C]([C])S[S])[C][C]=N[C][C]1[C][C][C]N2[C][C][C][C][C]12;345.2109:[C]([C][C][C]([C])SS[C])[C]C(=N[C][C][C][C][C][N][C][C][C][C])[O] 356.195605644 CNP0149459 C18H32N2OS2 107.0012:[C3H5S2+H]+H+;327.1982:[C17H28N2S2+2H]+H+;345.2109:[C17H31N2OS2+H]+H+ UHFFFAOYSA WUXOMLJRVBXHKV 152.4782372104711 107.0012_338.1;327.1982_415.0;345.2109_322.8 3 15 1291 1291_CNP0149459 0.0009112041290980857 1.0 InChI=1S/C21H23NO3/c1-4-22(5-2)13-17-18(23)11-10-16-20(24)19(25-21(16)17)12-15-9-7-6-8-14(15)3/h6-12,23H,4-5,13H2,1-3H3/p+1 2120.0;710.0 2 261.1805:[C]([C])[N+]([C][C])[C]c1c([c][c][c]c1O[C]=[C][c][c][C])[O];279.0911:[c]1[c][c]c([C])c([c]1)[C]=C2C(c3[c][c]c(c([C][N+])c3O2)[O])=O 338.17507004809 CNP0229600 C21H24NO3+ 261.1805:[C16H20NO2+2H]+H+;279.0911:[C17H14NO3-H]+ UHFFFAOYSA IIXIWBWRBCMJQB 95.9406634727552 261.1805_266.4;279.0911_299.7 2 4 830 830_CNP0229600 1.0 0.9991242364316612 InChI=1S/C21H23NO3/c1-4-22(5-2)13-17-18(23)12-11-16-14(3)19(21(24)25-20(16)17)15-9-7-6-8-10-15/h6-12,23H,4-5,13H2,1-3H3/p+1 2132.0;710.0 2 261.1805:[C]([C])[N+]([C][C])[C]c1c([c][c]c(c([C])[c]-[c][c])c1o)[O];279.0911:[c]1[c][c][c]c([c]1)-c2c([C])c3[c][c]c(c([C][N+])c3oc2=O)[O] 338.17507004809 CNP0221062 C21H24NO3+ 261.1805:[C16H20NO2+2H]+H+;279.0911:[C17H14NO3-H]+ UHFFFAOYSA WLAHIVWUVMFBDE 95.85664213496352 261.1805_266.4;279.0911_299.7 2 4 830 830_CNP0221062 0.011757908473452944 0.9817524873308352 InChI=1S/C21H23NO3/c1-3-4-12-22(2)14-17-18(23)11-10-16-20(24)19(25-21(16)17)13-15-8-6-5-7-9-15/h5-11,13,23H,3-4,12,14H2,1-2H3/p+1 2120.0;753.0 2 261.1805:[C]([C])[C][C][N+]([C])[C]c1c([c][c][c]c1O[C]=[C][c][c])[O];279.0911:[c]1[c][c][c]c([c]1)[C]=C2C(c3[c][c]c(c([C][N+][C])c3O2)[O])=O 338.17507004809 CNP0023257 C21H24NO3+ 261.1805:[C16H20NO2+2H]+H+;279.0911:[C17H14NO3-H]+ UHFFFAOYSA OFCUJQYSGAHXMF 94.189985000548 261.1805_266.4;279.0911_299.7 2 4 830 830_CNP0023257 0.011707470972960276 0.9808767237624963 InChI=1S/C21H23NO3/c1-3-4-12-22(2)14-18-19(23)11-10-16-17(13-20(24)25-21(16)18)15-8-6-5-7-9-15/h5-11,13,23H,3-4,12,14H2,1-2H3/p+1 2132.0;753.0 2 261.1805:[C]([C])[C][C][N+]([C])[C]c1c([c][c]c(c([c])-[c][c])c1o)[O];279.0911:[c]1[c][c][c]c([c]1)-c2[c]c(=O)oc3c2[c][c]c(c3[C][N+][C])[O] 338.17507004809 CNP0117842 C21H24NO3+ 261.1805:[C16H20NO2+2H]+H+;279.0911:[C17H14NO3-H]+ UHFFFAOYSA RDOOISBDYPOMMW 94.10596366275632 261.1805_266.4;279.0911_299.7 2 4 830 830_CNP0117842 0.011658817024140917 0.949406008608248 InChI=1S/C19H22N4O2/c1-22(2)16-7-5-14(6-8-16)12-23-10-9-15(13-23)18-20-21-19(25-18)17-4-3-11-24-17/h3-8,11,15H,9-10,12-13H2,1-2H3 1456.0;1058.0 2 261.1805:[c]1[c]c([c][c]c1N([C])[C])[C]N2[C][C][C]([C]2)c(n[n])o;279.0911:[c]1[c][c]oc1-c2nnc([C]([C])[C][N][C]c3[c][c][c][c][c]3)o2 338.174275944 CNP0049719 C19H22N4O2 261.1805:[C14H19N4O+H]+H+;279.0911:[C16H14N3O2-H]+ UHFFFAOYSA SYWPKPSZJFPHLC 91.08664237089565 261.1805_266.4;279.0911_299.7 2 4 830 830_CNP0049719 0.011462499503308812 0.9146267371680038 InChI=1S/C19H22N4O2/c1-22(2)16-7-5-14(6-8-16)18-20-21-19(25-18)15-9-10-23(12-15)13-17-4-3-11-24-17/h3-8,11,15H,9-10,12-13H2,1-2H3 1772.0;1058.0 2 261.1805:[c]([c][c]-c1nnc([C]2[C][C]N([C]2)[C])o1)c([c])N([C])[C];279.0911:[c]1[c][c]oc1[C][N][C][C]([C])c2nnc(-c3[c][c][c][c][c]3)o2 338.174275944 CNP0010641 C19H22N4O2 261.1805:[C14H18N4O+2H]+H+;279.0911:[C16H14N3O2-H]+ UHFFFAOYSA UFYUJCLHIAFSKJ 87.74989599381956 261.1805_266.4;279.0911_299.7 2 4 830 830_CNP0010641 0.011261422875982424 0.8205617873662786 InChI=1S/C19H22N4O2/c24-17-7-3-6-16-13-8-12(10-23(16)17)9-22(11-13)19(25)18-14-4-1-2-5-15(14)20-21-18/h3,6-7,12-13H,1-2,4-5,8-11H2,(H,20,21) 1406.0;1918.0 2 261.1805:[C]([C])c1c([C][C])nnc1C(N2[C][C]([C][C][C]2)[C][n])=O;279.0911:[c]1[c][c]c(n2[C][C]3[C][C]([C]N([C]3)C(c(c([C])[c])[n])=O)c12)=O 338.174275944 CNP0383952 C19H22N4O2 261.1805:[C14H19N4O+H]+H+;279.0911:[C16H15N3O2-2H]+ UHFFFAOYSA QHEMHURHLYYFMQ 78.72524230031064 261.1805_266.4;279.0911_299.7 2 4 830 830_CNP0383952 0.010703640727121494 0.6694434134174782 InChI=1S/C21H23NO3/c1-4-22(5-2)13-17-18(23)11-10-16-20(24)19(25-21(16)17)12-15-8-6-14(3)7-9-15/h6-12,23H,4-5,13H2,1-3H3/p+1 710.0 2 279.0911:[c]1[c]c([C])[c][c]c1[C]=C2C(c3[c][c]c(c([C][N+])c3O2)[O])=O 338.17507004809 CNP0043896 C21H24NO3+ 279.0911:[C17H14NO3-H]+ UHFFFAOYSA AKRQFJOAPRSHKS 64.2268452407388 279.0911_299.7 1 4 830 830_CNP0043896 0.009782507002001218 0.6694434134174782 InChI=1S/C21H23NO3/c1-4-22(5-2)13-17-18(23)10-9-16-20(24)19(25-21(16)17)12-15-8-6-7-14(3)11-15/h6-12,23H,4-5,13H2,1-3H3/p+1 710.0 2 279.0911:[c]1[c][c]c([c]c1[C])[C]=C2C(c3[c][c]c(c([C][N+])c3O2)[O])=O 338.17507004809 CNP0206750 C21H24NO3+ 279.0911:[C17H14NO3-H]+ UHFFFAOYSA LQICTFYVTYLQAR 64.2268452407388 279.0911_299.7 1 4 830 830_CNP0206750 0.009788196467793683 0.6344189619584258 InChI=1S/C18H26O6/c1-3-4-5-6-7-8-13-11-14(19)16(21)18(24,15(13)20)10-9-12(2)17(22)23/h7-9,11,15-16,20-21,24H,3-6,10H2,1-2H3,(H,22,23) 796.0 2 279.0911:[C]([C])[C]=[C]C1=[C]C([C](C([C][C]=[C]C(=O)[O])([C]1[O])[O])[O])=O 338.172938552 CNP0072426 C18H26O6 279.0911:[C14H16O6-H]+ UHFFFAOYSA KUKDHFMUSAZTFT 60.86657612998801 279.0911_299.7 1 4 830 830_CNP0072426 0.011491803481737709 0.6344189619584258 InChI=1S/C18H26O6/c1-4-5-6-7-8-9-14-10-16(21)18(24-13(3)20)17(22)15(14)11-23-12(2)19/h6-9,14-16,18,21H,4-5,10-11H2,1-3H3 796.0 2 279.0911:[C](=[C])[C]=[C][C]1[C][C]([C](C([C]1[C]O[C]=O)=O)OC([C])=O)[O] 338.172938552 CNP0113053 C18H26O6 279.0911:[C14H16O6-H]+ UHFFFAOYSA RFSDHLTWOBLSFU 60.86657612998801 279.0911_299.7 1 4 830 830_CNP0113053 0.011616236978136346 0.6344189619584258 InChI=1S/C18H26O6/c1-11(2)16(20)23-9-13-6-7-14(15(19)8-13)18(5,22)10-24-17(21)12(3)4/h6-8,11-12,19,22H,9-10H2,1-5H3 796.0 2 279.0911:[c]1[c]c([c]c(c1C([C])([C]O[C]=O)[O])[O])[C]OC([C][C])=O 338.172938552 CNP0185794 C18H26O6 279.0911:[C14H16O6-H]+ UHFFFAOYSA KDNYWYODIQTBNM 60.86657612998801 279.0911_299.7 1 4 830 830_CNP0185794 0.009644551275426929 0.6344189619584258 InChI=1S/C18H26O6/c1-3-5-6-12-16(20)23-15-11-8-7-10-13(19)17(21)14(9-4-2)24-18(15)22/h3,5-7,10,12-15,17,19,21H,4,8-9,11H2,1-2H3 796.0 2 279.0911:[C](=[C])[C]=[C]C(=O)O[C]1[C][C][C]=[C][C]([C]([C]OC1=O)[O])[O] 338.172938552 CNP0227901 C18H26O6 279.0911:[C14H16O6-H]+ UHFFFAOYSA TXPRZPDVUZCNLB 60.86657612998801 279.0911_299.7 1 4 830 830_CNP0227901 0.012833054441528538 0.6344189619584258 InChI=1S/C18H26O6/c1-4-5-6-7-8-9-13-10-12-11-14(19)24-15(12)17(2,21)18(13,22)16(20)23-3/h10-11,15,21-22H,4-9H2,1-3H3 796.0 2 279.0911:[C]([C])[C][C]C1=[C]C2=[C]C(=O)O[C]2[C](C1(C(=O)O[C])[O])[O] 338.17293855199995 CNP0239035 C18H26O6 279.0911:[C14H16O6-H]+ UHFFFAOYSA ISIUIMTUNVCMGZ 60.86657612998801 279.0911_299.7 1 4 830 830_CNP0239035 0.012901427180159483 0.6344189619584258 InChI=1S/C18H26O6/c1-11(2)16(20)23-9-18(22,10-24-17(21)12(3)4)14-7-6-13(5)8-15(14)19/h6-8,11-12,19,22H,9-10H2,1-5H3 796.0 2 279.0911:[c]1[c]c([C])[c]c(c1C([C]OC([C][C])=O)([C]O[C]=O)[O])[O] 338.172938552 CNP0331517 C18H26O6 279.0911:[C14H16O6-H]+ UHFFFAOYSA OQYPKKAXTUWISE 60.86657612998801 279.0911_299.7 1 4 830 830_CNP0331517 0.00968039678432664 0.6344189619584258 InChI=1S/C17H26N2O3S/c1-3-5-11-18(12-6-4-2)13-14-19-17(20)15-9-7-8-10-16(15)23(19,21)22/h7-10H,3-6,11-14H2,1-2H3 796.0 2 279.0911:[C]([C])[C]N([C])[C][C]N1C(c2[c][c][c][c]c2S1(=O)=O)=O 338.166413692 CNP0369889 C17H26N2O3S 279.0911:[C13H16N2O3S-H]+ UHFFFAOYSA IEYZFSDKAODQAR 60.86657612998801 279.0911_299.7 1 4 830 830_CNP0369889 0.00952950738363933 0.629973030229607 InChI=1S/C18H26O6/c1-3-13(19)7-5-6-8-15(21)18-12(10-17(23)24-4-2)9-14(20)11-16(18)22/h9,11,13,19-20,22H,3-8,10H2,1-2H3 808.0 2 279.0911:[C]([C][C][C][O])[C]C(c1c([c]c([c]c1[O])[O])[C]C(=O)[O])=O 338.172938552 CNP0193938 C18H26O6 279.0911:[C14H16O6-H]+ UHFFFAOYSA LSJSBKLACQOMAF 60.44003049017056 279.0911_299.7 1 4 830 830_CNP0193938 0.009732246237998841 0.5447098853954553 InChI=1S/C20H23N3S/c1-14-8-9-18-16(12-14)17-13-22(2)11-10-19(17)23(18)20(24)21-15-6-4-3-5-7-15/h3-9,12,17,19H,10-11,13H2,1-2H3,(H,21,24)/p+1 1101.0 2 279.0911:[c]1[c][c][c]c([c]1)[N+]=C(N2c3[c][c][c][c]c3[C][C]2[C][C])[S] 338.16854518809 CNP0147764 C20H24N3S+ 279.0911:[C17H16N2S-H]+ UHFFFAOYSA ZFZIIGPUWLXOFS 52.25982780500843 279.0911_299.7 1 4 830 830_CNP0147764 0.008993152571682001 0.5447098853954553 InChI=1S/C13H26N2O8/c1-15-5-2-4(14)7(17)12(8(5)18)23-13-11(21)10(20)9(19)6(3-16)22-13/h4-13,15-21H,2-3,14H2,1H3 1101.0 2 279.0911:[C]1([C][O])[C]([C]([C]([C](O1)O[C]([C][O])[C]([C][N])[O])[O])[O])[O] 338.16891579199995 CNP0304396 C13H26N2O8 279.0911:[C10H18NO8-H]+ UHFFFAOYSA JYXZRDSLDACSBF 52.25982780500843 279.0911_299.7 1 4 830 830_CNP0304396 0.009177790176957783 0.52290173563511 InChI=1S/C17H26N2O3S/c1-3-13-12-19-9-8-14(13)10-15(19)11-18-23(20,21)17-6-4-16(22-2)5-7-17/h4-7,13-15,18H,3,8-12H2,1-2H3 1201.0 2 279.0911:[c]1[c]c([c][c]c1S([N][C][C]2[C][C][C][C][N]2)(=O)=O)O[C] 338.166413692 CNP0011364 C17H26N2O3S 279.0911:[C13H17N2O3S-2H]+ UHFFFAOYSA IUKLUPVZGJSCJN 50.16753944788768 279.0911_299.7 1 4 830 830_CNP0011364 0.008867777754926599 0.52290173563511 InChI=1S/C16H25N3O5/c1-9(2)7-11-16(24)19-6-5-10(8-12(19)15(23)18-11)17-13(20)3-4-14(21)22/h9-12H,3-8H2,1-2H3,(H,17,20)(H,18,23)(H,21,22)/p-1 1201.0 2 279.0911:[C]([C]C(=N[C]([C])[C][C]1C(=N[C]([C])C([N]1)=O)[O])[O-])C(=O)[O] 338.17214444791 CNP0289028 C16H24N3O5- 279.0911:[C12H15N3O5-2H]+ UHFFFAOYSA JLSCOROTSAXUAL 50.16753944788768 279.0911_299.7 1 4 830 830_CNP0289028 0.008955007917527374 0.5143274672249578 InChI=1S/C18H26O6/c1-11-4-2-5-13(19)6-3-7-14(20)8-12-9-15(21)10-16(22)17(12)18(23)24-11/h9-11,13-14,19-22H,2-8H2,1H3 1244.0 2 279.0911:[C]([C][C][C]([C]c1[c]c([c]c(c1C(=O)O[C])[O])[O])[O])[C][O] 338.17293855199995 CNP0104108 C18H26O6 279.0911:[C14H17O6-2H]+ UHFFFAOYSA RUKNLXKLHDXQSW 49.3449184478242 279.0911_299.7 1 4 830 830_CNP0104108 0.008963513953120473 0.5143274672249578 InChI=1S/C18H26O6/c1-10(19)24-18(4)9-11-14-16(2,12(18)8-13(20)21)6-5-7-17(14,3)15(22)23-11/h11-12,14H,5-9H2,1-4H3,(H,20,21) 1244.0 2 279.0911:[C]12[C]C([C])([C]([C]C(=O)[O])[C]([C])[C]1[C]([C])C(=O)O2)O[C]=O 338.17293855199995 CNP0208557 C18H26O6 279.0911:[C14H17O6-2H]+ UHFFFAOYSA ILOQYDUUSAMWPH 49.3449184478242 279.0911_299.7 1 4 830 830_CNP0208557 0.009888986156534106 0.5120120314614587 InChI=1S/C19H22N4O2/c1-25-13-6-7-16-15(10-13)12(11-21-16)8-9-20-19(24)18-14-4-2-3-5-17(14)22-23-18/h6-7,10-11,21H,2-5,8-9H2,1H3,(H,20,24)(H,22,23) 1256.0 2 279.0911:[c]1[c]c([c]c2c([C][C][N]C(c3c([C])[c]nn3)=O)[c]nc12)[O] 338.174275944 CNP0106365 C19H22N4O2 279.0911:[C15H13N4O2-2H]+ UHFFFAOYSA ZUZRYWABIBHGIK 49.12277400444555 279.0911_299.7 1 4 830 830_CNP0106365 0.008801024111144595 0.5120120314614587 InChI=1S/C18H26O6/c1-9-11(13(19)23-15(9,3)4)17(7,21)18(8,22)12-10(2)16(5,6)24-14(12)20/h21-22H,1-8H3 1256.0 2 279.0911:C1([C])=C(C(=O)OC1([C])[C])C([C])(C([C])(C(=[C])C(=O)[O])[O])[O] 338.172938552 CNP0301720 C18H26O6 279.0911:[C14H17O6-2H]+ UHFFFAOYSA WSBJERHYNMJZCF 49.12277400444555 279.0911_299.7 1 4 830 830_CNP0301720 0.011887649806934759 0.337053409011526 InChI=1S/C19H22N4O2/c1-25-18-9-5-6-15(20-18)12-21-10-11-22-17(13-21)14-23(19(22)24)16-7-3-2-4-8-16/h2-9,17H,10-14H2,1H3 2034.0 2 261.1805:[c]1[c][c]c(nc1[C]N2[C][C][N][C]([C]2)[C][N][c][c])O[C] 338.174275944 CNP0124435 C19H22N4O2 261.1805:[C14H18N4O+2H]+H+ UHFFFAOYSA JPCONFIXRIJGID 32.337127686319725 261.1805_266.4 1 4 830 830_CNP0124435 0.007705915725822458 0.337053409011526 InChI=1S/C19H22N4O2/c1-25-18-8-7-15(11-20-18)12-21-9-10-22-17(13-21)14-23(19(22)24)16-5-3-2-4-6-16/h2-8,11,17H,9-10,12-14H2,1H3 2034.0 2 261.1805:[c]1[c]c([c]nc1O[C])[C]N2[C][C][N][C]([C]2)[C][N][c][c] 338.174275944 CNP0359844 C19H22N4O2 261.1805:[C14H18N4O+2H]+H+ UHFFFAOYSA FWZBJHQIKQDXGU 32.337127686319725 261.1805_266.4 1 4 830 830_CNP0359844 0.007694634299596067 0.3337555655207741 InChI=1S/C19H22N4O2/c24-19-16-9-14(11-22(16)12-18-20-7-8-21-18)25-17-4-2-1-3-15(17)23(19)10-13-5-6-13/h1-4,7-8,13-14,16H,5-6,9-12H2,(H,20,21) 2077.0 2 261.1805:[C]1[C][C]1[C][N][c][c]O[C]2[C][C]N([C]2)[C]c3n[c][c]n3 338.174275944 CNP0105628 C19H22N4O2 261.1805:[C14H18N4O+2H]+H+ UHFFFAOYSA VPXLRDWTQAPCIV 32.02073039378769 261.1805_266.4 1 4 830 830_CNP0105628 0.007732542104351231 0.3305565865825218 InChI=1S/C19H22N4O2/c1-22-8-10-23(11-9-22)17-16(18(24)19(17)25)20-7-6-13-12-21-15-5-3-2-4-14(13)15/h2-5,12,20-21H,6-11H2,1H3 2120.0 2 261.1805:[C]([C]c1[c]n[c][c]1)[N][c]c(c=O)N2[C][C]N([C])[C][C]2 338.174275944 CNP0397987 C19H22N4O2 261.1805:[C14H18N4O+2H]+H+ UHFFFAOYSA ABWFYVNZVOLCOE 31.713818232016397 261.1805_266.4 1 4 830 830_CNP0397987 0.007656837136496307 0.3296808230141831 InChI=1S/C21H23NO3/c1-13-14(2)21(24)25-20-15(3)19(23)17(10-18(13)20)12-22(4)11-16-8-6-5-7-9-16/h5-10,23H,11-12H2,1-4H3/p+1 2132.0 2 261.1805:c([C])([c][C])c1[c]c([C][N+]([C])[C][c][c])c(c([C])c1o)[O] 338.17507004809 CNP0033921 C21H24NO3+ 261.1805:[C16H20NO2+2H]+H+ UHFFFAOYSA BJEXHFQZHGWYSI 31.62979689422471 261.1805_266.4 1 4 830 830_CNP0033921 0.007645427306751555 0.0 InChI=1S/C19H22N4O2/c1-13-5-6-17-16(8-13)22-18-12-25-11-15(23(17)18)10-20-9-14-4-3-7-21-19(14)24-2/h3-8,15,20H,9-12H2,1-2H3 2 338.174275944 CNP0014274 C19H22N4O2 UHFFFAOYSA KINMROOETBNGAG 0.0 0 4 830 830_CNP0014274 0.005664435045882302 0.0 InChI=1S/C19H22N4O2/c1-13-5-6-16-17(8-13)23-15(11-25-12-18(23)22-16)10-20-9-14-4-3-7-21-19(14)24-2/h3-8,15,20H,9-12H2,1-2H3 2 338.174275944 CNP0014349 C19H22N4O2 UHFFFAOYSA KSZOKLLGXJPQNC 0.0 0 4 830 830_CNP0014349 0.0056670905240706095 0.0 InChI=1S/C19H22N4O2/c1-13-3-5-17-16(7-13)22-18-12-25-11-15(23(17)18)10-20-8-14-4-6-19(24-2)21-9-14/h3-7,9,15,20H,8,10-12H2,1-2H3 2 338.174275944 CNP0014389 C19H22N4O2 UHFFFAOYSA MSFVSJAVXXBNSB 0.0 0 4 830 830_CNP0014389 0.005661866965025263 0.0 InChI=1S/C17H26N2O3S/c1-17(21)7-8-19(10-12-5-6-12)15(13-4-3-9-23-13)16(17)18-14(20)11-22-2/h3-4,9,12,15-16,21H,5-8,10-11H2,1-2H3,(H,18,20) 2 338.166413692 CNP0016135 C17H26N2O3S UHFFFAOYSA CWYRCTVNVAXBCL 0.0 0 4 830 830_CNP0016135 0.005702051858309006 0.0 InChI=1S/C18H26O6/c1-10-6-5-7-18(3)16(24-18)15-14(13(8-10)22-11(2)19)12(9-21-4)17(20)23-15/h6,12-16H,5,7-9H2,1-4H3 2 338.172938552 CNP0086838 C18H26O6 UHFFFAOYSA PLORWQGZQGHMBG 0.0 0 4 830 830_CNP0086838 0.008142107747736224 0.0 InChI=1S/C19H22N4O2/c1-13-6-7-16-17(8-13)23-15(11-25-12-18(23)22-16)10-20-9-14-4-3-5-19(21-14)24-2/h3-8,15,20H,9-12H2,1-2H3 2 338.174275944 CNP0113911 C19H22N4O2 UHFFFAOYSA MMKYNYWEJYJMOA 0.0 0 4 830 830_CNP0113911 0.005668420332275681 0.0 InChI=1S/C18H26O6/c1-9-5-14-11(12(8-22-4)17(20)24-14)6-13-16(9)15(23-10(2)19)7-18(13,3)21/h11-16,21H,1,5-8H2,2-4H3 2 338.172938552 CNP0116246 C18H26O6 UHFFFAOYSA KZIDPEQFJTXYLP 0.0 0 4 830 830_CNP0116246 0.007676920193423465 0.0 InChI=1S/C18H26O6/c1-9-6-7-13(20)18(4)8-12(24-11(3)19)14(16(21)15(9)18)10(2)17(22)23-5/h6,12-16,20-21H,2,7-8H2,1,3-5H3 2 338.17293855199995 CNP0140811 C18H26O6 UHFFFAOYSA HQDWHPAIBWZEEH 0.0 0 4 830 830_CNP0140811 0.008989175877020483 0.0 InChI=1S/C18H26O6/c19-15(11-6-3-7-13-17(21)22)9-4-1-2-5-10-16(20)12-8-14-18(23)24/h1-6,9-10,15-16,19-20H,7-8,11-14H2,(H,21,22)(H,23,24) 2 338.17293855199995 CNP0162304 C18H26O6 UHFFFAOYSA XWRIIHRGMKHPHN 0.0 0 4 830 830_CNP0162304 0.006986379704586335 0.0 InChI=1S/C18H26O6/c1-2-24-17(23)11-13-10-14(20)12-16(22)18(13)15(21)8-6-4-3-5-7-9-19/h10,12,19-20,22H,2-9,11H2,1H3 2 338.172938552 CNP0180779 C18H26O6 UHFFFAOYSA FSTRTPBXQDEUQS 0.0 0 4 830 830_CNP0180779 0.005887864403408013 0.0 InChI=1S/C18H26O6/c1-10-5-6-17(8-19)15(3,7-10)24-14-12(21)13(23-11(2)20)16(17,4)18(14)9-22-18/h7,12-14,19,21H,5-6,8-9H2,1-4H3 2 338.172938552 CNP0184373 C18H26O6 UHFFFAOYSA AADMRFXTAGXWSE 0.0 0 4 830 830_CNP0184373 0.007770688878939535 0.0 InChI=1S/C18H26O6/c1-3-24-17(23)10-13-9-14(20)11-16(22)18(13)15(21)8-6-4-5-7-12(2)19/h9,11-12,19-20,22H,3-8,10H2,1-2H3 2 338.172938552 CNP0206194 C18H26O6 UHFFFAOYSA KWCIEJXMYLWALF 0.0 0 4 830 830_CNP0206194 0.005887864403408013 0.0 InChI=1S/C19H22N4O2/c1-13-6-7-17-16(8-13)22-18-12-25-11-15(23(17)18)10-20-9-14-4-3-5-19(21-14)24-2/h3-8,15,20H,9-12H2,1-2H3 2 338.174275944 CNP0229588 C19H22N4O2 UHFFFAOYSA JZVRWEJWKHCVBH 0.0 0 4 830 830_CNP0229588 0.005665774406271886 0.0 InChI=1S/C21H23NO3/c23-19(17-6-7-20-21(14-17)25-13-12-24-20)9-11-22-10-8-18(15-22)16-4-2-1-3-5-16/h1-7,14,18H,8-13,15H2/p+1 2 338.17507004809 CNP0237670 C21H24NO3+ UHFFFAOYSA GZIISXIDAZYOLI 0.0 0 4 830 830_CNP0237670 0.005685988722555169 0.0 InChI=1S/C19H22N4O2/c1-13-4-3-7-21-17(13)10-20-9-14-11-25-12-19-22-16-8-15(24-2)5-6-18(16)23(14)19/h3-8,14,20H,9-12H2,1-2H3 2 338.174275944 CNP0239514 C19H22N4O2 UHFFFAOYSA XUJUMCASGVNNAW 0.0 0 4 830 830_CNP0239514 0.00568271936850739 0.0 InChI=1S/C17H26N2O3S/c1-13(9-10-14-7-5-4-6-8-14)18-17(21)19-15(11-12-23-3)16(20)22-2/h4-8,13,15H,9-12H2,1-3H3,(H2,18,19,21) 2 338.16641369200005 CNP0282329 C17H26N2O3S UHFFFAOYSA WTEFTFLGKQIRAL 0.0 0 4 830 830_CNP0282329 0.005766790898540651 0.0 InChI=1S/C18H26O6/c1-7-13-8(2)14(19)10(4)17(24-13)11(5)15(20)9(3)16(21)12(6)18(22)23/h9,11-12,16,21H,7H2,1-6H3,(H,22,23) 2 338.172938552 CNP0297408 C18H26O6 UHFFFAOYSA KDBDGPBVVUIYNX 0.0 0 4 830 830_CNP0297408 0.005819338683126695 0.0 InChI=1S/C18H26O6/c1-4-11(2)18(23)12(3)5-6-13(19)7-14(20)8-16-9-15(21)10-17(22)24-16/h4-6,9-10,12-14,18-21,23H,7-8H2,1-3H3 2 338.172938552 CNP0304721 C18H26O6 UHFFFAOYSA OPFJLTUTGMXQDY 0.0 0 4 830 830_CNP0304721 0.005854842831980474 0.0 InChI=1S/C18H26O6/c1-16(10-15(23)24)11-4-5-13(20)18(3,9-7-14(21)22)17(11,2)8-6-12(16)19/h11H,4-10H2,1-3H3,(H,21,22)(H,23,24) 2 338.17293855199995 CNP0330099 C18H26O6 UHFFFAOYSA BCIWTQUZPKBBFJ 0.0 0 4 830 830_CNP0330099 0.006173058516651868 0.0 InChI=1S/C18H26O6/c1-10-5-6-17(8-22-11(2)19)15(3,7-10)24-14-12(20)13(21)16(17,4)18(14)9-23-18/h7,12-14,20-21H,5-6,8-9H2,1-4H3 2 338.172938552 CNP0331098 C18H26O6 UHFFFAOYSA MWLBIENRNGAHPI 0.0 0 4 830 830_CNP0331098 0.007751367248513924 0.0 InChI=1S/C19H22N4O2/c24-19(20-6-3-7-23-8-10-25-11-9-23)17-12-15-14-4-1-2-5-16(14)22-18(15)13-21-17/h1-2,4-5,12-13,22H,3,6-11H2,(H,20,24) 2 338.174275944 CNP0375936 C19H22N4O2 UHFFFAOYSA OXAKSUIMQAPKJG 0.0 0 4 830 830_CNP0375936 0.005679945020894356 0.0 InChI=1S/C18H26O6/c1-8-18(9-22-15(19)12(2)3,10-23-16(20)13(4)5)11-24-17(21)14(6)7/h2,4,6,8-11H2,1,3,5,7H3 2 338.172938552 CNP0384882 C18H26O6 UHFFFAOYSA OKKRPWIIYQTPQF 0.0 0 4 830 830_CNP0384882 0.006485499016050512 0.0 InChI=1S/C19H22N4O2/c1-25-15-8-6-14(7-9-15)10-11-21-19-22-17-5-3-2-4-16(17)18(23-19)20-12-13-24/h2-9,24H,10-13H2,1H3,(H2,20,21,22,23) 2 338.174275944 CNP0396406 C19H22N4O2 UHFFFAOYSA LENYCACZQKQLFL 0.0 0 4 830 830_CNP0396406 0.005643782023972672 0.0 InChI=1S/C19H22N4O2/c24-14-16(13-15-7-2-1-3-8-15)20-19(25)11-6-10-18-22-21-17-9-4-5-12-23(17)18/h1-5,7-9,12,16,24H,6,10-11,13-14H2,(H,20,25) 2 338.174275944 CNP0410038 C19H22N4O2 UHFFFAOYSA WCBWDRUVUOIUSR 0.0 0 4 830 830_CNP0410038 0.00567938732200325 1.0 InChI=1S/C20H34O4/c1-3-5-6-7-8-9-10-11-12-14-17(21)19-18(22)15-16(13-4-2)24-20(19)23/h16,22H,3-15H2,1-2H3 1144.0;808.0;348.0 2 87.0452:[C]([C])[C]O[C]=O;181.0816:[C]([C])[C][C]1[C][C]=C(C([C])=O)C(=O)O1;211.0939:[C]([C])[C][C]1[C]C(=C(C([C][C])=O)C(=O)O1)[O] 338.245709568 CNP0140145 C20H34O4 87.0452:[C4H5O2+H]+H+;181.0816:[C10H11O3+H]+H+;211.0939:[C11H15O4]+ UHFFFAOYSA VIEQPAAMSLJMCL 65.74802777345326 87.0452_239.8;181.0816_231.8;211.0939_159.8 3 16 1302 1302_CNP0140145 1.0 0.8944258420958641 InChI=1S/C20H34O4/c1-19(2,3)16-20(4,5)17-6-8-18(9-7-17)24-15-14-23-13-12-22-11-10-21/h6-9,21H,10-16H2,1-5H3 796.0;1772.0;1672.0;708.0;1672.0 2 87.0452:[C]([C]O[C])O[C];91.0525:[c][c]c([c])[C]([C])[C];105.0692:[c][c]c([c][c])[C]([C])[C];181.0816:[c]1[c][c][c][c]c1O[C][C]O[C][C][O];211.0939:[c]([c][c])c([c])O[C][C]O[C][C]O[C][C][O] 338.245709568 CNP0344075 C20H34O4 87.0452:[C4H8O2-H]+;91.0525:[C7H9-2H]+;105.0692:[C8H10-H]+;181.0816:[C10H12O3]+H+;211.0939:[C11H16O4-H]+ UHFFFAOYSA OLOHNJXENGJYTB 58.80673510741319 87.0452_239.8;91.0525_263.7;105.0692_163.8;181.0816_231.8;211.0939_159.8 5 16 1302 1302_CNP0344075 0.0016305613666016613 0.8875859654151366 InChI=1S/C20H34O4/c1-15(2)17-8-11-19(4,22)14-18(21)13-16(3)7-6-10-20(5,24-23)12-9-17/h6,8,10-11,13,15,17-18,21-23H,7,9,12,14H2,1-5H3 696.0;1056.0;1156.0;1244.0;1244.0 2 87.0452:[C](=[C])[C]([C])O[O];91.0525:[C]([C]=[C])C([C])=[C][C];105.0692:[C]([C]=[C])C([C])=[C][C][C];181.0816:[C]([C]=[C]C([C])([C][C])O[O])[C]=[C][C][O];211.0939:[C]([C]=[C][C]([C])O[O])[C]=[C][C]([C][C]([C])[O])[O] 338.245709568 CNP0348317 C20H34O4 87.0452:[C4H6O2]+H+;91.0525:[C7H7]+;105.0692:[C8H10-H]+;181.0816:[C10H15O3-2H]+;211.0939:[C11H17O4-2H]+ UHFFFAOYSA BZHRGVRKTVGYGR 58.357026705441726 87.0452_239.8;91.0525_263.7;105.0692_163.8;181.0816_231.8;211.0939_159.8 5 16 1302 1302_CNP0348317 0.0015875115399226819 0.8770498320175223 InChI=1S/C20H34O4/c1-14(2)17-8-7-16(4)19(24-23)9-6-15(3)12-18(21)13-20(5,22)11-10-17/h10-12,14,17-19,21-23H,4,6-9,13H2,1-3,5H3 696.0;1244.0;1256.0;1244.0;1244.0 2 87.0452:C(=[C])([C])[C]O[O];91.0525:[C]([C][C]=[C])[C][C]=[C];105.0692:[C]([C]C([C])=[C])[C][C]=[C];181.0816:[C][C]C(=[C])[C]([C][C][C]=[C][C][O])O[O];211.0939:[C]([C][C]=[C][C]([C][C]([C])[O])[O])[C]([C]=[C])O[O] 338.245709568 CNP0115687 C20H34O4 87.0452:[C4H6O2]+H+;91.0525:[C7H9-2H]+;105.0692:[C8H11-2H]+;181.0816:[C10H15O3-2H]+;211.0939:[C11H17O4-2H]+ UHFFFAOYSA DKVSLOHNSJTRIQ 57.66429671419057 87.0452_239.8;91.0525_263.7;105.0692_163.8;181.0816_231.8;211.0939_159.8 5 16 1302 1302_CNP0115687 0.0015767769416693094 0.8729177722923692 InChI=1S/C18H33F3O2/c1-3-5-6-7-8-9-10-11-12-13-15-16(14-4-2)23-17(22)18(19,20)21/h16H,3-15H2,1-2H3 1091.0;348.0 2 181.0816:[C]([C])[C][C]([C][C])O[C]C(F)(F)F;211.0939:[C]([C])[C][C]([C][C][C])OC(C(F)(F)F)=O 338.243264956 CNP0436785 C18H33F3O2 181.0816:[C8H12F3O]+;211.0939:[C9H14F3O2]+ UHFFFAOYSA ZYAQMDZRTPTNTI 57.39262193661964 181.0816_231.8;211.0939_159.8 2 16 1302 1302_CNP0436785 0.0015789947216902458 0.8595238456149403 InChI=1S/C20H34O4/c1-3-4-5-6-7-8-9-10-11-12-15-19(24-18(2)21)16-13-14-17-20(22)23/h7-8,10-11,19H,3-6,9,12-17H2,1-2H3,(H,22,23) 348.0;908.0;796.0 2 87.0452:[C]([C])[C]C(=O)[O];181.0816:[C]([C][C][C]([C][C])OC([C])=O)[C][C]=O;211.0939:[C](=[C])[C][C][C]([C][C][C][C]C(=O)[O])O[C]=O 338.245709568 CNP0150436 C20H34O4 87.0452:[C4H7O2]+;181.0816:[C10H15O3-2H]+;211.0939:[C11H16O4-H]+ UHFFFAOYSA OUMFXFXCXJCNNV 56.51199767343645 87.0452_239.8;181.0816_231.8;211.0939_159.8 3 16 1302 1302_CNP0150436 0.001610479769895423 0.841232293489105 InChI=1S/C20H34O4/c1-7-15(5)19(22)24-17-12-14(4)11-16(21)18(17)20(6,23)10-8-9-13(2)3/h9,11,15-18,21,23H,7-8,10,12H2,1-6H3 708.0;796.0;796.0 2 87.0452:[C]([C])([C])C(=O)[O];181.0816:C1([C])=[C][C]([C][C]([C]1)OC([C][C])=O)[O];211.0939:C1([C])=[C][C]([C]([C]([C]1)O[C]=O)C([C])([C])[O])[O] 338.245709568 CNP0173309 C20H34O4 87.0452:[C4H6O2]+H+;181.0816:[C10H14O3-H]+;211.0939:[C11H16O4-H]+ UHFFFAOYSA JUXQSTHZYPGVLK 55.30936419624746 87.0452_239.8;181.0816_231.8;211.0939_159.8 3 16 1302 1302_CNP0173309 0.0016142344947806617 0.8294057865791529 InChI=1S/C20H34O4/c1-2-3-4-5-6-9-12-16-17(19(22)15-18(16)21)13-10-7-8-11-14-20(23)24/h7,9-10,12,16-19,21-22H,2-6,8,11,13-15H2,1H3,(H,23,24) 348.0;1244.0;1244.0;1244.0 2 87.0452:[C]([C])[C]C(=O)[O];91.0525:[C]([C]=[C][C][C])[C][C];181.0816:[C]([C]=[C][C][C][C][C][O])[C][C]C(=O)[O];211.0939:[C]([C]=[C][C][C]([C][C][O])[C][O])[C][C]C(=O)[O] 338.245709568 CNP0043724 C20H34O4 87.0452:[C4H7O2]+;91.0525:[C7H9-2H]+;181.0816:[C10H15O3-2H]+;211.0939:[C11H17O4-2H]+ UHFFFAOYSA GSMXUTFSNFLEPK 54.53179469146899 87.0452_239.8;91.0525_263.7;181.0816_231.8;211.0939_159.8 4 16 1302 1302_CNP0043724 0.001552063900852045 0.8024948079577144 InChI=1S/C20H34O4/c1-5-9-11-16(6-2)12-10-13-20(8-4)15-17(7-3)18(23-24-20)14-19(21)22/h9-11,13,16-18H,5-8,12,14-15H2,1-4H3,(H,21,22) 1056.0;908.0;796.0 2 87.0452:[C]([C])[C]([C])O[O];181.0816:[C]([C])[C]1[C][C]([C][C])OO[C]1[C][C]=O;211.0939:[C]([C])C1([C]=[C])[C][C]([C])[C]([C]C(=O)[O])OO1 338.245709568 CNP0203675 C20H34O4 87.0452:[C4H7O2]+;181.0816:[C10H15O3-2H]+;211.0939:[C11H16O4-H]+ UHFFFAOYSA APFBSUUYUMZERZ 52.76245092165585 87.0452_239.8;181.0816_231.8;211.0939_159.8 3 16 1302 1302_CNP0203675 0.0015117610080611452 0.7975603148537174 InChI=1S/C20H34O4/c1-15(2)9-7-10-16(3)11-8-13-20(5)14-12-18(23-24-20)17(4)19(21)22-6/h9,11,17-18H,7-8,10,12-14H2,1-6H3 348.0;908.0;1160.0 2 87.0452:[C]([C])C(=O)O[C];181.0816:[C]([C])C1([C])[C][C][C]([C]([C])[C]=O)OO1;211.0939:[C][C][C]C1([C])[C][C][C]([C]C(=O)O[C])OO1 338.245709568 CNP0152838 C20H34O4 87.0452:[C4H7O2]+;181.0816:[C10H15O3-2H]+;211.0939:[C11H17O4-2H]+ UHFFFAOYSA AHNAWBIRHJZEIX 52.43801773200634 87.0452_239.8;181.0816_231.8;211.0939_159.8 3 16 1302 1302_CNP0152838 0.0015146865163985354 0.7903994798252433 InChI=1S/C20H34O4/c1-14(2)16-7-6-15(3)18(22)9-11-20(5,24)13-17(21)12-19(4,23)10-8-16/h8,10,14,16,18,22-24H,3,6-7,9,11-13H2,1-2,4-5H3 696.0;1244.0;1244.0;1244.0 2 87.0452:[C]([C][C]([C])[O])=O;91.0525:[C]([C][C]=[C])[C][C]=[C];181.0816:[C]([C][C](C(=[C])[C])[O])[C]([C]C([C])=O)[O];211.0939:[C]([C][C]([C]=[C])[O])C([C])([C]C([C][C][O])=O)[O] 338.245709568 CNP0262000 C20H34O4 87.0452:[C4H6O2]+H+;91.0525:[C7H9-2H]+;181.0816:[C10H15O3-2H]+;211.0939:[C11H17O4-2H]+ UHFFFAOYSA REFMWIIIPOFHJU 51.96720695167311 87.0452_239.8;91.0525_263.7;181.0816_231.8;211.0939_159.8 4 16 1302 1302_CNP0262000 0.0015158054035095023 0.7872155726278388 InChI=1S/C20H34O4/c1-14-8-7-11-19(3,4)16(14)9-12-20(5)13-10-17(23-24-20)15(2)18(21)22-6/h15-17H,1,7-13H2,2-6H3 348.0;908.0;1244.0 2 87.0452:[C]([C])C(=O)O[C];181.0816:[C]([C])C1([C])[C][C][C]([C]([C])[C]=O)OO1;211.0939:[C]([C][C])C1([C])[C][C][C]([C]C(=O)O[C])OO1 338.245709568 CNP0327025 C20H34O4 87.0452:[C4H7O2]+;181.0816:[C10H15O3-2H]+;211.0939:[C11H17O4-2H]+ UHFFFAOYSA MYBJZJMUOIRKIX 51.75787133283006 87.0452_239.8;181.0816_231.8;211.0939_159.8 3 16 1302 1302_CNP0327025 0.001498403359534875 0.7842060403981054 InChI=1S/C20H34O4/c1-13(2)15-7-6-14(3)17-9-11-20(5,24-17)18(22)16(21)12-19(4,23)10-8-15/h8,10,13,15-18,21-23H,3,6-7,9,11-12H2,1-2,4-5H3 796.0;1244.0;1244.0;1244.0 2 87.0452:[C]([C][C]([C])[O])[O];91.0525:[C]([C][C]=[C])[C][C]=[C];181.0816:[C]1[C][C](C(=[C])[C])O[C]1[C]([C]([C])[O])[O];211.0939:[C]1[C][C]([C]=[C])OC1([C])[C]([C]([C][C][O])[O])[O] 338.245709568 CNP0215477 C20H34O4 87.0452:[C4H8O2-H]+;91.0525:[C7H9-2H]+;181.0816:[C10H15O3-2H]+;211.0939:[C11H17O4-2H]+ UHFFFAOYSA XHELDPUAJVCZOQ 51.56000052420444 87.0452_239.8;91.0525_263.7;181.0816_231.8;211.0939_159.8 4 16 1302 1302_CNP0215477 0.0015344332711193275 0.769705391673774 InChI=1S/C20H34O4/c1-14-8-7-11-19(3,4)16(14)9-12-20(5)13-10-17(23-24-20)15(2)18(21)22-6/h15,17H,7-13H2,1-6H3 348.0;908.0;1408.0 2 87.0452:[C]([C])C(=O)O[C];181.0816:[C]([C])C1([C])[C][C][C]([C]([C])[C]=O)OO1;211.0939:[C]([C][C])C1([C])[C][C][C]([C]C(=O)O[C])OO1 338.245709568 CNP0107628 C20H34O4 87.0452:[C4H7O2]+;181.0816:[C10H15O3-2H]+;211.0939:[C11H16O4-H]+ UHFFFAOYSA MRBQQESZUMBYBU 50.60661146914401 87.0452_239.8;181.0816_231.8;211.0939_159.8 3 16 1302 1302_CNP0107628 0.00148594787518714 0.7651702398023391 InChI=1S/C20H34O4/c1-13-6-9-16-19(2,3)10-5-11-20(16,4)15(13)8-7-14(12-21)17(22)18(23)24/h14-17,21-22H,1,5-12H2,2-4H3,(H,23,24) 696.0;1244.0;1156.0;1592.0 2 87.0452:[C]([C])([C][O])[C][O];105.0692:[C]1[C]C(=[C])[C][C]([C])[C]1;181.0816:[C]([C][C]([C])[C](C(=O)[O])[O])[C]C(=[C])[C];211.0939:[C]([C][C]([C][O])[C](C(=O)[O])[O])[C]([C]=[C])[C][C] 338.245709568 CNP0358654 C20H34O4 87.0452:[C4H7O2]+;105.0692:[C8H11-2H]+;181.0816:[C10H14O3-H]+;211.0939:[C11H17O4-2H]+ UHFFFAOYSA AYAJZMRSNZVOHZ 50.30843417794408 87.0452_239.8;105.0692_163.8;181.0816_231.8;211.0939_159.8 4 16 1302 1302_CNP0358654 0.0014816264185266667 0.7135066165674007 InChI=1S/C20H34O4/c1-13(2)17-10-8-14(3)6-5-7-16(12-21)18(22)11-9-15(4)19(23)20(17)24/h8,13,15-17,19,21,23H,5-7,9-12H2,1-4H3 696.0;1144.0;1244.0 2 87.0452:[C]([C])([C][O])[C]=O;181.0816:[C]([C])[C]C([C][C][C]([C])[C]([C]=O)[O])=O;211.0939:[C]([C][C]([C])[C](C([C])=O)[O])C([C]([C])[C][O])=O 338.245709568 CNP0018810 C20H34O4 87.0452:[C4H6O2]+H+;181.0816:[C10H14O3-H]+;211.0939:[C11H17O4-2H]+ UHFFFAOYSA UKMJMZFTFHKVMW 46.91165284261612 87.0452_239.8;181.0816_231.8;211.0939_159.8 3 16 1302 1302_CNP0018810 0.0014343394186826168 0.7018222839877196 InChI=1S/C20H34O4/c1-14(2)15-6-9-18(3,22)12-16(21)13-19(4)10-8-17(24-19)20(5,23)11-7-15/h6,9,14-15,17,22-23H,7-8,10-13H2,1-5H3 696.0;1244.0;1244.0 2 87.0452:[C]([C][C]([C])[O])=O;181.0816:[C]1[C][C](C([C])([C])[O])O[C]1[C]C([C])=O;211.0939:[C]1[C][C]([C]([C])[O])OC1([C])[C]C([C][C][O])=O 338.245709568 CNP0369230 C20H34O4 87.0452:[C4H6O2]+H+;181.0816:[C10H15O3-2H]+;211.0939:[C11H17O4-2H]+ UHFFFAOYSA QJRRHHOUFMWXGC 46.14343101965299 87.0452_239.8;181.0816_231.8;211.0939_159.8 3 16 1302 1302_CNP0369230 0.0014616955814546863 0.6956288445605817 InChI=1S/C20H34O4/c1-11(2)13-10-15(21)20(5,23)17-14-9-12(3)7-6-8-19(4,22)18(24-14)16(13)17/h7,11,13-18,21-23H,6,8-10H2,1-5H3 796.0;1244.0;1244.0 2 87.0452:[C]([C])([C]([C])[O])[O];181.0816:[C]1[C][C](C([C])([C]2[C]([C])O[C][C]12)[O])[O];211.0939:[C]1[C][C](C([C])([C]2[C]O[C]([C]12)[C]([C])[O])[O])[O] 338.24570956799994 CNP0056786 C20H34O4 87.0452:[C4H8O2-H]+;181.0816:[C10H15O3-2H]+;211.0939:[C11H17O4-2H]+ UHFFFAOYSA QHEHYMBYICPGHR 45.73622459218433 87.0452_239.8;181.0816_231.8;211.0939_159.8 3 16 1302 1302_CNP0056786 0.001454530896669219 0.6899234672738512 InChI=1S/C20H34O4/c1-7-14(4)17(21)24-16-12-18(5)9-8-15(13(2)3)20(18,23)11-10-19(16,6)22/h7,13,15-16,22-23H,8-12H2,1-6H3 908.0;1244.0;1244.0 2 87.0452:C([C])(=[C])C(=O)[O];181.0816:[C][C]C([C])([C]([C])OC(C([C])=[C])=O)[O];211.0939:[C]1[C]C([C])([C]([C]C([C])([C])[C]1[O])O[C]=O)[O] 338.245709568 CNP0287542 C20H34O4 87.0452:[C4H4O2+2H]+H+;181.0816:[C10H15O3-2H]+;211.0939:[C11H17O4-2H]+ UHFFFAOYSA SARMJLPHTLNPQI 45.36110728787834 87.0452_239.8;181.0816_231.8;211.0939_159.8 3 16 1302 1302_CNP0287542 0.0014341349214076228 0.684248005527658 InChI=1S/C20H34O4/c1-7-14(2)15(21)13-20(24)17(5)10-8-9-16(3,4)19(17,23)12-11-18(20,6)22/h7,22-24H,8-13H2,1-6H3 1044.0;1244.0;1244.0 2 87.0452:[C]([C])([C]([C])[O])[O];181.0816:[C][C]C([C])([C]([C]C(C([C])=[C])=O)[O])[O];211.0939:[C]1[C]C([C])(C([C][C]=O)(C([C])([C])[C]1[O])[O])[O] 338.245709568 CNP0175225 C20H34O4 87.0452:[C4H7O2]+;181.0816:[C10H15O3-2H]+;211.0939:[C11H17O4-2H]+ UHFFFAOYSA TYUIIMQERZUJOC 44.98795687136246 87.0452_239.8;181.0816_231.8;211.0939_159.8 3 16 1302 1302_CNP0175225 0.0014144009873022217 0.6764358894802688 InChI=1S/C20H34O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18(21)19(22)16-14-17-20(23)24/h6-7,9-10,12-13,18-19,21-22H,2-5,8,11,14-17H2,1H3,(H,23,24) 348.0;1160.0;796.0;908.0 2 87.0452:[C][C][C]C(=O)[O];91.0525:[C](=[C])[C][C]=[C][C][C];105.0692:[C](=[C])[C][C]=[C][C][C]=[C];181.0816:[C]([C])=[C][C][C][C]([C][C][C]C(=O)[O])[O] 338.245709568 CNP0143229 C20H34O4 87.0452:[C4H7O2]+;91.0525:[C7H9-2H]+;105.0692:[C8H10-H]+;181.0816:[C10H15O3-2H]+ UHFFFAOYSA GFNYAPAJUNPMGH 44.47432564850927 87.0452_239.8;91.0525_263.7;105.0692_163.8;181.0816_231.8 4 16 1302 1302_CNP0143229 0.0014071959369036024 0.6755094047257683 InChI=1S/C20H34O4/c1-7-11(2)15-14(23)17-19(5,24-15)10-12(21)16-18(3,4)9-8-13(22)20(16,17)6/h7,12-17,21-23H,8-10H2,1-6H3 1320.0;1244.0;1244.0 2 87.0452:[C]([C])[C]([C][O])[O];181.0816:C([C])(=[C])[C]1[C]([C]C([C])([C][C][O])O1)[O];211.0939:[C]1([C]C2([C])[C]([C]([C]O2)[O])C([C])([C][O])[C]1)[O] 338.245709568 CNP0339975 C20H34O4 87.0452:[C4H6O2]+H+;181.0816:[C10H15O3-2H]+;211.0939:[C11H17O4-2H]+ UHFFFAOYSA FSMKXRWRQYROAW 44.41341110313869 87.0452_239.8;181.0816_231.8;211.0939_159.8 3 16 1302 1302_CNP0339975 0.0014279220462084224 0.6727483321236664 InChI=1S/C20H34O4/c1-17(2)7-5-8-18(3)13(17)6-9-19(4)14(18)10-15(23-19)20(12-22)16(11-21)24-20/h13-16,21-22H,5-12H2,1-4H3 808.0;1144.0;1592.0 2 87.0452:[C]1([C])[C]([C][O])O1;181.0816:[C]([C])C1([C])[C][C][C](C2([C][O])[C]O2)O1;211.0939:[C]1([C][C](C2([C][O])[C]([C][O])O2)O[C]1[C])[C][C] 338.245709568 CNP0128907 C20H34O4 87.0452:[C4H5O2+H]+H+;181.0816:[C10H14O3-H]+;211.0939:[C11H17O4-2H]+ UHFFFAOYSA XFQYFHPEWOWCKX 44.231876025011175 87.0452_239.8;181.0816_231.8;211.0939_159.8 3 16 1302 1302_CNP0128907 0.0013895554236213496 0.6719345954293586 InChI=1S/C20H34O4/c1-18(2)8-4-9-19(3)16(18)7-10-20(13-24-20)17(19)6-5-14(11-21)15(23)12-22/h5,15-17,21-23H,4,6-13H2,1-3H3 796.0;1156.0;1592.0 2 87.0452:[C](=[C])[C]([C][O])[O];181.0816:[C]([C]=C([C])[C]([C][O])[O])[C]C1([C])[C]O1;211.0939:[C]([C]=C([C][O])[C]([C][O])[O])[C]([C][C])[C]1[C]O1 338.24570956799994 CNP0221839 C20H34O4 87.0452:[C4H5O2+H]+H+;181.0816:[C10H14O3-H]+;211.0939:[C11H17O4-2H]+ UHFFFAOYSA KEUROELNTNNUBA 44.17837444223355 87.0452_239.8;181.0816_231.8;211.0939_159.8 3 16 1302 1302_CNP0221839 0.001394768741521864 0.6532448424241282 InChI=1S/C20H34O4/c1-17(2)8-5-9-18(3)13(17)6-10-19(4)14(18)7-11-20(24-19)15(21)12-23-16(20)22/h13-16,21-22H,5-12H2,1-4H3 1268.0;1156.0;1592.0 2 87.0452:[C]1[C]O[C]([C]1)[O];181.0816:[C]1[C][C]C([C])([C])OC12[C][C]O[C]2[O];211.0939:[C]1[C][C]([C][C])[C]([C])OC12[C]([C]O[C]2[O])[O] 338.245709568 CNP0277797 C20H34O4 87.0452:[C4H4O2+2H]+H+;181.0816:[C10H14O3-H]+;211.0939:[C11H17O4-2H]+ UHFFFAOYSA UGHQEFGKNDBDOZ 42.949560042566674 87.0452_239.8;181.0816_231.8;211.0939_159.8 3 16 1302 1302_CNP0277797 0.0013669503681269755 0.6496724435971019 InChI=1S/C20H34O4/c1-18(2)7-5-8-19(3)12(18)6-9-20(4)13(19)10-11(21)14-15(20)17(23)24-16(14)22/h11-17,21-23H,5-10H2,1-4H3 1404.0;1156.0;1592.0 2 87.0452:[C]([C])([C][C][O])[O];181.0816:[C]1[C][C]C([C])([C])[C]2[C]1[C]([O])O[C]2[O];211.0939:[C]1([C][C]([C][C])[C]([C])[C]2[C]1[C]([O])O[C]2[O])[O] 338.245709568 CNP0018563 C20H34O4 87.0452:[C4H7O2]+;181.0816:[C10H14O3-H]+;211.0939:[C11H17O4-2H]+ UHFFFAOYSA MGKQDSJIMMULNE 42.7146818652695 87.0452_239.8;181.0816_231.8;211.0939_159.8 3 16 1302 1302_CNP0018563 0.0013602743908435885 0.6090934119343285 InChI=1S/C20H34O4/c1-5-17-19(22)16(3)18(24-20(17)23-4)14-12-10-8-6-7-9-11-13-15(2)21/h15,21H,5-14H2,1-4H3 1156.0;348.0 2 87.0452:[c]([C])c(O[C])o;181.0816:[C]([C])c1c(c([C])c([C])oc1O[C])=O 338.24570956799994 CNP0403685 C20H34O4 87.0452:[C4H5O2+H]+H+;181.0816:[C10H13O3]+ UHFFFAOYSA SGIFMADMFIWPSQ 40.04669056448564 87.0452_239.8;181.0816_231.8 2 16 1302 1302_CNP0403685 0.001352575735666963 0.604163230424396 InChI=1S/C20H34O4/c1-3-4-6-9-17(21)10-7-5-8-11-18(22)12-16-13-19(23)15-20(14-16)24-2/h13-15,17-18,21-23H,3-12H2,1-2H3 1324.0;348.0 2 87.0452:[c]([c][c]O[C])[O];181.0816:c1([C][C]([C])[O])[c]c([c]c([c]1)O[C])[O] 338.245709568 CNP0262694 C20H34O4 87.0452:[C4H5O2+H]+H+;181.0816:[C10H13O3]+ UHFFFAOYSA JTFPNHYBWFZKEX 39.72254085364243 87.0452_239.8;181.0816_231.8 2 16 1302 1302_CNP0262694 0.0013578460847211075 0.6005360005181203 InChI=1S/C20H34O4/c1-7-13(2)14(21)12-15-18(5,23)10-11-20(24)17(3,4)9-8-16(22)19(15,20)6/h7,15-16,22-24H,8-12H2,1-6H3 1244.0;1244.0 2 181.0816:[C]1[C]C([C])([C]([C][C]=O)[C]([C])[C]1[O])[O];211.0939:[C]1[C]C([C])([C]([C][C]=O)C([C])([C][O])[C]1[O])[O] 338.24570956799994 CNP0156442 C20H34O4 181.0816:[C10H15O3-2H]+;211.0939:[C11H17O4-2H]+ UHFFFAOYSA WPMWSYYVAMDDNR 39.48405764102392 181.0816_231.8;211.0939_159.8 2 16 1302 1302_CNP0156442 0.001328334479637274 0.5945792080518366 InChI=1S/C20H34O4/c1-16(21)12-10-8-6-4-2-3-5-7-9-11-13-17-14-18(22)15-19(23)20(17)24/h14-16,21-24H,2-13H2,1H3 1772.0;348.0 2 87.0452:[c]([C])c([c][O])[O];181.0816:[C]([C])[C][C]c1[c]c([c]c(c1[O])[O])[O] 338.24570956799994 CNP0212288 C20H34O4 87.0452:[C4H4O2+2H]+H+;181.0816:[C10H13O3]+ UHFFFAOYSA AAMYMLZZYOONFN 39.09241028451 87.0452_239.8;181.0816_231.8 2 16 1302 1302_CNP0212288 0.0013357716848386607 0.5686216682276143 InChI=1S/C20H34O4/c1-15(2)18-9-7-16(13-21)5-4-6-17(14-22)8-10-19(23)20(3,24)12-11-18/h6-7,9,15,19,21-24H,4-5,8,10-14H2,1-3H3 796.0;1144.0;1144.0;1244.0 2 87.0452:[C]([C])([C]([C])[O])[O];91.0525:[C]([C]=[C])=[C][C]([C])[C];105.0692:[C]([C]=[C][C])=[C][C]([C])[C];181.0816:[C]([C]=[C][C][O])=[C][C][C]C([C])([C][O])[O] 338.245709568 CNP0177293 C20H34O4 87.0452:[C4H8O2-H]+;91.0525:[C7H8-H]+;105.0692:[C8H10-H]+;181.0816:[C10H15O3-2H]+ UHFFFAOYSA BOMXZTQFKKBKTM 37.38575323521651 87.0452_239.8;91.0525_263.7;105.0692_163.8;181.0816_231.8 4 16 1302 1302_CNP0177293 0.0012883731451411053 0.5669694300512692 InChI=1S/C20H34O4/c1-13(2)15-8-9-20(5)18(24-20)7-6-14(3)10-16(21)12-19(4,23)17(22)11-15/h11,13-14,17-18,22-23H,6-10,12H2,1-5H3 696.0;1256.0;1256.0;1244.0 2 87.0452:[C]([C][C]([C])[O])=O;91.0525:[C]([C])([C])C([C])=[C][C];105.0692:[C][C]C(=[C][C])[C]([C])[C];181.0816:[C]([C])[C]=[C][C](C([C])([C]C([C])=O)[O])[O] 338.245709568 CNP0194604 C20H34O4 87.0452:[C4H6O2]+H+;91.0525:[C7H9-2H]+;105.0692:[C8H11-2H]+;181.0816:[C10H15O3-2H]+ UHFFFAOYSA KMGLSHJNTMTELI 37.27712183370981 87.0452_239.8;91.0525_263.7;105.0692_163.8;181.0816_231.8 4 16 1302 1302_CNP0194604 0.0013207006794789427 0.561566606461804 InChI=1S/C20H34O4/c1-18(16(24)11-21)8-5-14-13(10-18)9-15(23)17-19(2,12-22)6-4-7-20(14,17)3/h10,14-17,21-24H,4-9,11-12H2,1-3H3 796.0;1244.0;1244.0;1244.0 2 87.0452:[C]([C][O])([C][C])[O];91.0525:[C]1[C][C][C]=[C][C]1[C];105.0692:[C]1[C][C]C([C])=[C][C]1[C];181.0816:[C]1[C][C]C([C][C][O])=[C][C]1[C]([C][O])[O] 338.245709568 CNP0144153 C20H34O4 87.0452:[C4H8O2-H]+;91.0525:[C7H9-2H]+;105.0692:[C8H11-2H]+;181.0816:[C10H15O3-2H]+ UHFFFAOYSA NEUCUEHDGUFUDL 36.921896838294586 87.0452_239.8;91.0525_263.7;105.0692_163.8;181.0816_231.8 4 16 1302 1302_CNP0144153 0.0012750590264195808 0.5607759906241315 InChI=1S/C20H34O4/c1-14(2)16-9-11-20(4)18(24-20)8-7-15(13-21)6-5-10-19(3,23)17(22)12-16/h6,12,14,17-18,21-23H,5,7-11,13H2,1-4H3 796.0;1256.0;1256.0;1244.0 2 87.0452:C([C])([C])([C][O])[O];91.0525:[C]([C])([C])C([C])=[C][C];105.0692:[C][C]C(=[C][C])[C]([C])[C];181.0816:[C]([C][C]=[C][C]([C]([C])[O])[O])C1([C])[C]O1 338.245709568 CNP0121495 C20H34O4 87.0452:[C4H8O2-H]+;91.0525:[C7H9-2H]+;105.0692:[C8H11-2H]+;181.0816:[C10H15O3-2H]+ UHFFFAOYSA CTMXVBYCUXIQDP 36.86991540624116 87.0452_239.8;91.0525_263.7;105.0692_163.8;181.0816_231.8 4 16 1302 1302_CNP0121495 0.0012941320915194074 0.5607759906241315 InChI=1S/C20H34O4/c1-14-7-6-11-19(4,23)17(22)13-15-10-12-20(5,16(21)9-8-14)24-18(15,2)3/h7,13,16-17,21-23H,6,8-12H2,1-5H3 796.0;1256.0;1256.0;1244.0 2 87.0452:C([C])([C])([C][O])[O];91.0525:[C]([C])=C([C])[C][C][C];105.0692:[C]([C][C][C][C])=C([C])[C];181.0816:[C]1[C]C(=[C][C][O])[C]([C])OC1([C])[C][O] 338.24570956799994 CNP0435940 C20H34O4 87.0452:[C4H8O2-H]+;91.0525:[C7H9-2H]+;105.0692:[C8H11-2H]+;181.0816:[C10H15O3-2H]+ UHFFFAOYSA XVICIIWMTMIZEG 36.86991540624116 87.0452_239.8;91.0525_263.7;105.0692_163.8;181.0816_231.8 4 16 1302 1302_CNP0435940 0.0013057237827322433 0.5567923767514359 InChI=1S/C20H34O4/c1-14(2)20-11-10-19(4,24-20)17(22)9-8-16(13-21)7-5-6-15(3)12-18(20)23/h7,12,14,17-18,21-23H,5-6,8-11,13H2,1-4H3 1056.0;1144.0;1144.0;1244.0 2 87.0452:C([C])([C])([C][O])[O];91.0525:[C]([C][C]=[C])C([C])=[C];105.0692:[C]([C][C]=[C][C])C([C])=[C];181.0816:[C]1[C]C([C])([C][O])O[C]1[C]([C]=[C][C])[O] 338.245709568 CNP0304383 C20H34O4 87.0452:[C4H7O2]+;91.0525:[C7H8-H]+;105.0692:[C8H10-H]+;181.0816:[C10H15O3-2H]+ UHFFFAOYSA LGBUEBUOUSRCGF 36.60800065070046 87.0452_239.8;91.0525_263.7;105.0692_163.8;181.0816_231.8 4 16 1302 1302_CNP0304383 0.0013056466463912005 0.5567923767514359 InChI=1S/C20H34O4/c1-14(2)20(23)11-10-19(4)17(22)9-8-16(13-21)7-5-6-15(3)12-18(20)24-19/h7,12,14,17-18,21-23H,5-6,8-11,13H2,1-4H3 1056.0;1144.0;1144.0;1244.0 2 87.0452:C([C])([C])([C][O])[O];91.0525:[C]([C][C]=[C])C([C])=[C];105.0692:[C]([C][C]=[C][C])C([C])=[C];181.0816:[C]1[C]C([C])([C][O])O[C]([C]=[C][C])[C]1[O] 338.245709568 CNP0430663 C20H34O4 87.0452:[C4H7O2]+;91.0525:[C7H8-H]+;105.0692:[C8H10-H]+;181.0816:[C10H15O3-2H]+ UHFFFAOYSA KDPFNEAIIBJHRZ 36.60800065070046 87.0452_239.8;91.0525_263.7;105.0692_163.8;181.0816_231.8 4 16 1302 1302_CNP0430663 0.0013139316421486168 0.5535519735830392 InChI=1S/C20H34O4/c1-7-18(5,21)12-13-20(22)14(2)8-9-16-15(17(3,4)24-23)10-11-19(16,20)6/h7,10,14,16,21-23H,1,8-9,11-13H2,2-6H3 960.0;1244.0;1244.0;1244.0 2 87.0452:C([C])([C])([C])O[O];91.0525:[C]1[C]=[C][C]([C])[C]1[C];105.0692:[C]([C])[C]1[C]=[C][C][C]1[C];181.0816:[C]1[C]=C([C]C1([C])[C][O])C([C])([C])O[O] 338.245709568 CNP0277901 C20H34O4 87.0452:[C4H7O2]+;91.0525:[C7H9-2H]+;105.0692:[C8H11-2H]+;181.0816:[C10H15O3-2H]+ UHFFFAOYSA UZFSKYTVNZVLCY 36.394950533187526 87.0452_239.8;91.0525_263.7;105.0692_163.8;181.0816_231.8 4 16 1302 1302_CNP0277901 0.0012615901230060042 0.5489466991479531 InChI=1S/C20H34O4/c1-15-7-6-10-18(4,23)11-13-20(17(2,3)22)14-12-19(5,24-20)16(21)9-8-15/h7,11,13,16,21-23H,6,8-10,12,14H2,1-5H3 1056.0;1256.0;1256.0;1244.0 2 87.0452:C([C])([C])([C][O])[O];91.0525:[C]([C])=C([C])[C][C][C];105.0692:[C]([C][C])=C([C])[C][C][C];181.0816:[C](=[C][C]([C])[O])[C]1[C][C]C([C])([C][O])O1 338.245709568 CNP0431899 C20H34O4 87.0452:[C4H7O2]+;91.0525:[C7H9-2H]+;105.0692:[C8H11-2H]+;181.0816:[C10H15O3-2H]+ UHFFFAOYSA NHPVMARSLOZVAR 36.09216282172511 87.0452_239.8;91.0525_263.7;105.0692_163.8;181.0816_231.8 4 16 1302 1302_CNP0431899 0.0012988603543038673 0.5457820945508233 InChI=1S/C20H34O4/c1-15-7-6-10-18(4,22)11-13-20(23,17(2,3)21)14-12-19(5)16(24-19)9-8-15/h7,11,13,16,21-23H,6,8-10,12,14H2,1-5H3 796.0;1520.0;1520.0;1244.0 2 87.0452:C([C])([C])([C][O])[O];91.0525:[C][C][C][C]([C])[C]=[C];105.0692:[C]([C][C][C]([C])[C])=[C][C];181.0816:[C](=[C][C]([C])[O])[C]([C][C]C1([C])[C]O1)[O] 338.245709568 CNP0432184 C20H34O4 87.0452:[C4H8O2-H]+;91.0525:[C7H9-2H]+;105.0692:[C8H11-2H]+;181.0816:[C10H15O3-2H]+ UHFFFAOYSA NZAOFLDYDBJCSL 35.88409631078102 87.0452_239.8;91.0525_263.7;105.0692_163.8;181.0816_231.8 4 16 1302 1302_CNP0432184 0.001289609804484188 0.5364128411295678 InChI=1S/C20H34O4/c1-14-6-5-7-15(2)12-17-16(19(3,23)13-21)10-11-20(4,24-17)18(22)9-8-14/h6,12,16-18,21-23H,5,7-11,13H2,1-4H3 796.0;1244.0;1244.0;1508.0 2 87.0452:C([C])([C][O])([C])[O];91.0525:[C]([C][C]C([C])=[C])=[C];105.0692:[C]([C][C]C([C])=[C])=[C][C];181.0816:[C]1[C][C]([C]([C])OC1([C])[C][O])[C]([C])[O] 338.24570956799994 CNP0371391 C20H34O4 87.0452:[C4H8O2-H]+;91.0525:[C7H9-2H]+;105.0692:[C8H11-2H]+;181.0816:[C10H15O3-2H]+ UHFFFAOYSA IBNRCTPMMFYWEA 35.26808637662379 87.0452_239.8;91.0525_263.7;105.0692_163.8;181.0816_231.8 4 16 1302 1302_CNP0371391 0.0013028555209047311 0.5197241476970089 InChI=1S/C20H34O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h4,7,12,14,16-19,21-22H,2-3,5-6,8-11,13,15H2,1H3,(H,23,24) 348.0;1244.0;1244.0 2 87.0452:[C]([C])[C]C(=O)[O];91.0525:[C]([C]=[C][C][C])[C][C];181.0816:[C]([C]=[C][C][C]([C])[C][O])[C][C]C(=O)[O] 338.245709568 CNP0347651 C20H34O4 87.0452:[C4H7O2]+;91.0525:[C7H9-2H]+;181.0816:[C10H15O3-2H]+ UHFFFAOYSA YRFLKMLJQWGIIZ 34.17083769731727 87.0452_239.8;91.0525_263.7;181.0816_231.8 3 16 1302 1302_CNP0347651 0.0012468824287910699 0.5183655024478 InChI=1S/C20H34O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h7-8,10-11,14-15,18-19,21-22H,2-6,9,12-13,16-17H2,1H3,(H,23,24) 348.0;712.0 2 87.0452:[C][C][C]C(=O)[O];181.0816:[C](=[C][C])[C]=[C][C]([C][C][C]C(=O)[O])[O] 338.245709568 CNP0319058 C20H34O4 87.0452:[C4H7O2]+;181.0816:[C10H14O3-H]+ UHFFFAOYSA NGTXCORNXNELNU 34.08150945173801 87.0452_239.8;181.0816_231.8 2 16 1302 1302_CNP0319058 0.0012552117995347466 0.518189156805328 InChI=1S/C20H34O4/c1-13(10-18(23)24)6-7-15-14(2)16(22)11-17-19(3,12-21)8-5-9-20(15,17)4/h13,15-17,21-22H,2,5-12H2,1,3-4H3,(H,23,24) 348.0;1244.0;1244.0 2 87.0452:[C]([C])[C]C(=O)[O];105.0692:[C]([C][C]([C])[C])[C][C]=[C];181.0816:[C]([C][C][C]C(=O)[O])[C]C(=[C])[C]([C])[O] 338.245709568 CNP0168706 C20H34O4 87.0452:[C4H7O2]+;105.0692:[C8H11-2H]+;181.0816:[C10H15O3-2H]+ UHFFFAOYSA WYQVWOXROIDTRG 34.06991507353903 87.0452_239.8;105.0692_163.8;181.0816_231.8 3 16 1302 1302_CNP0168706 0.0012387651766076885 0.518189156805328 InChI=1S/C20H34O4/c1-12(10-18(23)24)6-7-14-13(2)15(21)11-16-19(3,4)17(22)8-9-20(14,16)5/h12,14-17,21-22H,2,6-11H2,1,3-5H3,(H,23,24) 348.0;1244.0;1244.0 2 87.0452:[C]([C])[C]C(=O)[O];105.0692:[C]([C][C]([C])[C])[C][C]=[C];181.0816:[C]([C][C][C]C(=O)[O])[C]C(=[C])[C]([C])[O] 338.245709568 CNP0223878 C20H34O4 87.0452:[C4H7O2]+;105.0692:[C8H11-2H]+;181.0816:[C10H15O3-2H]+ UHFFFAOYSA LDFXVMMUPFCSSW 34.06991507353903 87.0452_239.8;105.0692_163.8;181.0816_231.8 3 16 1302 1302_CNP0223878 0.0012387651766076885 0.5045604251059164 InChI=1S/C20H34O4/c1-7-18(4,22)10-8-11-19(5)12-9-17(24-19)20(6,23)14-16(21)13-15(2)3/h7-8,11,15,17,22-23H,1,9-10,12-14H2,2-6H3 696.0;908.0;1160.0 2 87.0452:[C]([C][C]([C])[O])=O;91.0525:[C](=[C])[C]([C])[C][C]=[C];181.0816:[C]1[C][C](C([C])([C][C]=O)[O])OC1([C])[C] 338.245709568 CNP0223732 C20H34O4 87.0452:[C4H6O2]+H+;91.0525:[C7H9-2H]+;181.0816:[C10H15O3-2H]+ UHFFFAOYSA QETAPCQZVILDST 33.17385284324917 87.0452_239.8;91.0525_263.7;181.0816_231.8 3 16 1302 1302_CNP0223732 0.0012696019547809095 0.493351678762129 InChI=1S/C20H34O4/c1-11(2)13-7-6-12(3)16-14-10-20(5,23)15(21)8-9-19(4,22)18(24-14)17(13)16/h11,13-18,21-23H,3,6-10H2,1-2,4-5H3 796.0;1244.0;1244.0 2 87.0452:[C]([C])([C]([C])[O])[O];91.0525:[C]1[C]C(=[C])[C][C][C]1;211.0939:[C]1[C][C](C([C])([C][C]2[C][C][C]([C]1[O])O2)[O])[O] 338.245709568 CNP0306343 C20H34O4 87.0452:[C4H8O2-H]+;91.0525:[C7H9-2H]+;211.0939:[C11H17O4-2H]+ UHFFFAOYSA BEAXQAULPSVWQY 32.43689987733225 87.0452_239.8;91.0525_263.7;211.0939_159.8 3 16 1302 1302_CNP0306343 0.0012335137199825299 0.493351678762129 InChI=1S/C20H34O4/c1-11(2)13-7-6-12(3)16-14-10-20(5,23)15(21)8-9-19(4,22)18(24-14)17(13)16/h6,11,13-18,21-23H,7-10H2,1-5H3 796.0;1244.0;1244.0 2 87.0452:[C]([C])([C]([C])[O])[O];91.0525:[C]1[C]=C([C])[C][C][C]1;211.0939:[C]1[C][C](C([C])([C][C]2[C][C][C]([C]1[O])O2)[O])[O] 338.245709568 CNP0314869 C20H34O4 87.0452:[C4H8O2-H]+;91.0525:[C7H9-2H]+;211.0939:[C11H17O4-2H]+ UHFFFAOYSA DTXAQQMHPCOLBL 32.43689987733225 87.0452_239.8;91.0525_263.7;211.0939_159.8 3 16 1302 1302_CNP0314869 0.001257101045113497 0.4783723375328583 InChI=1S/C20H34O4/c1-5-20(13-22)10-7-15-18(3)9-6-8-17(2,12-21)16(18)14(23)11-19(15,4)24-20/h5,14-16,21-23H,1,6-13H2,2-4H3 708.0;1244.0;1244.0 2 87.0452:[C](=[C])[C]([C][O])[O];105.0692:[C]1[C][C][C]([C])[C][C]1[C];181.0816:[C](=[C])C1([C][C][C][C]([C][C][O])O1)[C][O] 338.245709568 CNP0230652 C20H34O4 87.0452:[C4H6O2]+H+;105.0692:[C8H11-2H]+;181.0816:[C10H15O3-2H]+ UHFFFAOYSA PBTFJUXOLJJSAW 31.45203773416213 87.0452_239.8;105.0692_163.8;181.0816_231.8 3 16 1302 1302_CNP0230652 0.0012171995473816948 0.4775339337456948 InChI=1S/C20H34O4/c1-2-3-4-5-6-7-8-9-12-15-18(21)19(22)16-13-10-11-14-17-20(23)24/h6-7,9-10,12-13,18-19,21-22H,2-5,8,11,14-17H2,1H3,(H,23,24) 348.0;908.0 2 87.0452:[C]([C])[C]C(=O)[O];181.0816:[C]([C]=[C][C][C]([C][C])[O])[C][C]C(=O)[O] 338.245709568 CNP0260717 C20H34O4 87.0452:[C4H7O2]+;181.0816:[C10H15O3-2H]+ UHFFFAOYSA DCJBINATHQHPKO 31.39691433867833 87.0452_239.8;181.0816_231.8 2 16 1302 1302_CNP0260717 0.0012056662757533741 0.4745244015159615 InChI=1S/C20H34O4/c1-18(2)15-9-14(22)12-10-19(3,17(24)11-21)7-5-13(12)20(15,4)8-6-16(18)23/h10,13-17,21-24H,5-9,11H2,1-4H3 796.0;1244.0;1244.0 2 87.0452:[C]([C][O])([C][C])[O];91.0525:[C]1[C][C][C]=[C][C]1[C];181.0816:[C]1[C][C]C(=[C][C]1[C]([C][O])[O])[C]([C])[O] 338.245709568 CNP0274939 C20H34O4 87.0452:[C4H8O2-H]+;91.0525:[C7H9-2H]+;181.0816:[C10H15O3-2H]+ UHFFFAOYSA BIPACBIPISLDRK 31.19904353005272 87.0452_239.8;91.0525_263.7;181.0816_231.8 3 16 1302 1302_CNP0274939 0.0011901618517788828 0.4729894106242804 InChI=1S/C20H34O4/c1-12-10-15(21)17-14(19(3,4)24)7-9-20(17,5)8-6-13(2)18(23)16(22)11-12/h6,8,11,13-18,21-24H,7,9-10H2,1-5H3 796.0;1244.0;1244.0 2 87.0452:[C]([C])[C]([C][O])[O];105.0692:[C](=[C])C1([C])[C][C][C][C]1;181.0816:[C]=[C][C]([C])[C]([C]([C]=[C][C][C][O])[O])[O] 338.24570956799994 CNP0267780 C20H34O4 87.0452:[C4H8O2-H]+;105.0692:[C8H11-2H]+;181.0816:[C10H15O3-2H]+ UHFFFAOYSA LDJDRVCYABHRAX 31.09812090627448 87.0452_239.8;105.0692_163.8;181.0816_231.8 3 16 1302 1302_CNP0267780 0.0011898351124193759 0.4713773786249763 InChI=1S/C20H34O4/c1-6-9-10-16(7-2)13-18(21)12-15(4)11-17(8-3)19(22)14-20(23)24-5/h9-10,12,16-17,19,22H,6-8,11,13-14H2,1-5H3 908.0;796.0 2 87.0452:[C][C]C(=O)O[C];211.0939:C([C])([C][C]([C])[C]([C]C(=O)O[C])[O])=[C][C]=O 338.245709568 CNP0327661 C20H34O4 87.0452:[C4H4O2+2H]+H+;211.0939:[C11H16O4-H]+ UHFFFAOYSA XTEWMCMHZLQNIR 30.99213298161254 87.0452_239.8;211.0939_159.8 2 16 1302 1302_CNP0327661 0.0012127407580680692 0.4665631637682975 InChI=1S/C20H34O4/c1-13(2)14-5-9-19(4)17(24-19)7-10-20(23,12-21)15-6-8-18(3,22)16(15)11-14/h11,13,15-17,21-23H,5-10,12H2,1-4H3 796.0;1520.0;1244.0 2 87.0452:[C]([C])[C]([C][O])[O];91.0525:[C]1[C][C][C]([C])[C]1[C];181.0816:[C]1[C][C]([C]([C]=[C])C1([C])[O])[C]([C][O])[O] 338.245709568 CNP0429417 C20H34O4 87.0452:[C4H8O2-H]+;91.0525:[C7H9-2H]+;181.0816:[C10H15O3-2H]+ UHFFFAOYSA HCLCQOZRZCPWRE 30.675607849508243 87.0452_239.8;91.0525_263.7;181.0816_231.8 3 16 1302 1302_CNP0429417 0.0012082002791842588 0.4662511628729739 InChI=1S/C20H34O4/c1-13(9-12-21)7-8-14-19(4)11-6-10-18(2,3)16(19)15(22)17(23)20(14,5)24/h7-9,14-17,21-24H,6,10-12H2,1-5H3 1044.0;1156.0;1244.0 2 87.0452:C([C])([C])([C][O])[O];91.0525:[C](=[C]C([C])=[C][C])[C];181.0816:[C](=[C]C([C])=[C])[C]C([C])([C]([C][O])[O])[O] 338.245709568 CNP0210591 C20H34O4 87.0452:[C4H7O2]+;91.0525:[C7H8-H]+;181.0816:[C10H15O3-2H]+ UHFFFAOYSA RMAJUEUHZWCNQM 30.655094405977167 87.0452_239.8;91.0525_263.7;181.0816_231.8 3 16 1302 1302_CNP0210591 0.001192113832695247 0.4662511628729739 InChI=1S/C20H34O4/c1-7-18(4,23)12-9-13-19(5)11-8-10-17(2,3)15(19)14(21)16(22)20(13,6)24/h7,9,12-16,21-24H,1,8,10-11H2,2-6H3 1044.0;1156.0;1244.0 2 87.0452:C([C])([C])([C][O])[O];91.0525:[C](=[C])[C]([C])[C]=[C][C];181.0816:[C]=[C][C]1[C]([C])[C][C]([C](C1([C])[O])[O])[O] 338.245709568 CNP0425205 C20H34O4 87.0452:[C4H7O2]+;91.0525:[C7H8-H]+;181.0816:[C10H15O3-2H]+ UHFFFAOYSA MHBIPUOMMSRZKQ 30.655094405977167 87.0452_239.8;91.0525_263.7;181.0816_231.8 3 16 1302 1302_CNP0425205 0.0011878529722568094 0.4592423816198594 InChI=1S/C20H34O4/c1-7-20(6,23)13-9-12-17(11-8-10-16(2)3)15-24-18(21)14-19(4,5)22/h7,10,12,22-23H,1,8-9,11,13-15H2,2-6H3 708.0;796.0 2 87.0452:[C]([C][C]([C])[O])=O;181.0816:[C](=[C])C([C])([C][C][C]=[C][C]O[C]=O)[O] 338.24570956799994 CNP0173312 C20H34O4 87.0452:[C4H6O2]+H+;181.0816:[C10H14O3-H]+ UHFFFAOYSA AKCWKACKPGSALW 30.19428086148934 87.0452_239.8;181.0816_231.8 2 16 1302 1302_CNP0173312 0.0012202727417398895 0.4585485308895326 InChI=1S/C20H34O4/c1-7-19(5,22)9-8-15-13(2)16(24-23)10-17-18(3,4)11-14(21)12-20(15,17)6/h7,14,16-17,21-23H,1,8-12H2,2-6H3 960.0;1520.0;1244.0 2 87.0452:[C]([C])[C]([C])O[O];91.0525:[C](=[C])[C]([C])[C][C][C];181.0816:[C](=[C])C([C])([C][C][C]=[C][C]([C])O[O])[O] 338.245709568 CNP0163184 C20H34O4 87.0452:[C4H7O2]+;91.0525:[C7H9-2H]+;181.0816:[C10H15O3-2H]+ UHFFFAOYSA SKWLGLDXYGYAGM 30.14866154440118 87.0452_239.8;91.0525_263.7;181.0816_231.8 3 16 1302 1302_CNP0163184 0.001171045271810922 0.4547338722921191 InChI=1S/C20H34O4/c1-15(2)20-12-10-18(3,22)9-5-6-16(14-21)7-8-17(24-20)19(4,23)11-13-20/h6,10,12,15,17,21-23H,5,7-9,11,13-14H2,1-4H3 1056.0;1520.0;1244.0 2 87.0452:C([C])([C])([C][O])[O];91.0525:[C][C][C][C]([C])[C]=[C];181.0816:[C](=[C][C]([C])[O])[C]1[C][C]C([C])([C]O1)[O] 338.245709568 CNP0132769 C20H34O4 87.0452:[C4H7O2]+;91.0525:[C7H9-2H]+;181.0816:[C10H15O3-2H]+ UHFFFAOYSA BJGJGOQXXKYGPK 29.897855264992195 87.0452_239.8;91.0525_263.7;181.0816_231.8 3 16 1302 1302_CNP0132769 0.0012108224633392835 0.4547338722921191 InChI=1S/C20H34O4/c1-15(2)20-12-10-18(3,23)9-5-6-16(14-21)7-8-17(22)19(4,24-20)11-13-20/h6,10,12,15,17,21-23H,5,7-9,11,13-14H2,1-4H3 1056.0;1520.0;1244.0 2 87.0452:C([C])([C])([C][O])[O];91.0525:[C][C][C][C]([C])[C]=[C];181.0816:[C](=[C][C]([C])[O])[C]1[C][C]C([C])([C][O])O1 338.245709568 CNP0217721 C20H34O4 87.0452:[C4H7O2]+;91.0525:[C7H9-2H]+;181.0816:[C10H15O3-2H]+ UHFFFAOYSA TZSLUUFHOBWCSG 29.897855264992195 87.0452_239.8;91.0525_263.7;181.0816_231.8 3 16 1302 1302_CNP0217721 0.0012042552141052444 0.4546418771339002 InChI=1S/C20H34O4/c1-13(10-12-21)5-7-15-14(2)6-8-16-19(15,3)11-9-17(22)20(16,4)18(23)24/h13,15-17,21-22H,2,5-12H2,1,3-4H3,(H,23,24) 1256.0;1244.0;1244.0 2 87.0452:[C]([C])([C])C(=O)[O];105.0692:[C]1[C]C(=[C])[C][C]([C])[C]1;181.0816:[C]1[C][C](C([C])([C]C1([C])[C])C(=O)[O])[O] 338.24570956799994 CNP0246756 C20H34O4 87.0452:[C4H4O2+2H]+H+;105.0692:[C8H11-2H]+;181.0816:[C10H15O3-2H]+ UHFFFAOYSA XQHSNLWCJZCSBW 29.891806764774596 87.0452_239.8;105.0692_163.8;181.0816_231.8 3 16 1302 1302_CNP0246756 0.001176768179752992 0.449974229105653 InChI=1S/C20H34O4/c1-13(2)16-9-7-15(4)17(8-6-14(3)12-19(23)24)20(16,5)11-10-18(21)22/h7,13-14,16-17H,6,8-12H2,1-5H3,(H,21,22)(H,23,24) 348.0;1244.0 2 87.0452:[C]([C])[C]C(=O)[O];211.0939:[C]([C][C][C]C(=O)[O])[C][C]([C])[C][C]C(=O)[O] 338.24570956799994 CNP0292319 C20H34O4 87.0452:[C4H7O2]+;211.0939:[C11H17O4-2H]+ UHFFFAOYSA QKZYNFSEZUMMQT 29.58491811257669 87.0452_239.8;211.0939_159.8 2 16 1302 1302_CNP0292319 0.001174703003746904 0.4264878457662928 InChI=1S/C20H34O4/c1-13(12-21)5-4-6-14(2)17-8-7-15(3)20(17)10-9-16(19(23)24)18(22)11-20/h9,13-15,17-18,21-22H,4-8,10-12H2,1-3H3,(H,23,24) 1639.0;796.0 2 87.0452:C(=[C])([C][O])[C][O];181.0816:[C]1[C]=C([C]([C][C]1[C]([C])[C])[O])C(=O)[O] 338.24570956799994 CNP0246670 C20H34O4 87.0452:[C4H4O2+2H]+H+;181.0816:[C10H14O3-H]+ UHFFFAOYSA WPEHANBMYIXAGR 28.040734728482477 87.0452_239.8;181.0816_231.8 2 16 1302 1302_CNP0246670 0.001161864249351462 0.4256465863029325 InChI=1S/C20H34O4/c1-13(11-17(22)23)7-8-14-19(4)10-6-9-18(2,3)15(19)12-16(21)20(14,5)24/h11,14-16,21,24H,6-10,12H2,1-5H3,(H,22,23) 448.0;1156.0 2 87.0452:[C]([C])=[C]C(=O)[O];181.0816:[C]([C]C([C])=[C]C(=O)[O])[C]C([C])([C])[O] 338.245709568 CNP0107827 C20H34O4 87.0452:[C4H5O2+H]+H+;181.0816:[C10H14O3-H]+ UHFFFAOYSA ZHIYNJZBJDWRKG 27.985423577920777 87.0452_239.8;181.0816_231.8 2 16 1302 1302_CNP0107827 0.0011515857785971667 0.4163047127813261 InChI=1S/C20H34O4/c1-12(2)9-17(22)24-16-10-14(5)15(21)11-19(6)7-8-20(23,13(3)4)18(16)19/h12-13,15-16,18,21,23H,5,7-11H2,1-4,6H3 708.0;1044.0 2 87.0452:[C]([C])[C]C(=O)[O];181.0816:C1(=[C])[C][C]([C][C]([C])[C][C]1[O])O[C]=O 338.245709568 CNP0204087 C20H34O4 87.0452:[C4H6O2]+H+;181.0816:[C10H13O3]+ UHFFFAOYSA CRXFVRRPHNCEQF 27.37121381816611 87.0452_239.8;181.0816_231.8 2 16 1302 1302_CNP0204087 0.0012002576529311297 0.4163047127813261 InChI=1S/C20H34O4/c1-7-14(5)18(22)24-15-10-13(4)11-16(21)19(6)8-9-20(23,12(2)3)17(15)19/h11-12,14-17,21,23H,7-10H2,1-6H3 708.0;1044.0 2 87.0452:[C]([C])([C])C(=O)[O];181.0816:C=1([C])[C][C]([C][C]([C])[C]([C]1)[O])O[C]=O 338.245709568 CNP0219861 C20H34O4 87.0452:[C4H6O2]+H+;181.0816:[C10H13O3]+ UHFFFAOYSA XLCQGSUVMCFKPZ 27.37121381816611 87.0452_239.8;181.0816_231.8 2 16 1302 1302_CNP0219861 0.0012120261068075296 0.4163047127813261 InChI=1S/C20H34O4/c1-12(2)9-16(21)23-14-10-19(6)15(24-19)11-18(5)7-8-20(22,13(3)4)17(14)18/h12-15,17,22H,7-11H2,1-6H3 708.0;1044.0 2 87.0452:[C]([C])[C]C(=O)[O];181.0816:[C]1([C]C2([C])[C]([C][C]([C])[C]1)O2)O[C]=O 338.245709568 CNP0322307 C20H34O4 87.0452:[C4H6O2]+H+;181.0816:[C10H13O3]+ UHFFFAOYSA UGZZUIVLQIFCMS 27.37121381816611 87.0452_239.8;181.0816_231.8 2 16 1302 1302_CNP0322307 0.0011767895301823214 0.4163047127813261 InChI=1S/C20H34O4/c1-13(2)11-16(21)24-15-12-19(6,22)9-7-18(5)8-10-20(23,14(3)4)17(15)18/h7,9,13-15,17,22-23H,8,10-12H2,1-6H3 708.0;1044.0 2 87.0452:[C]([C])[C]C(=O)[O];181.0816:[C]1=[C][C]([C])[C][C]([C]C1([C])[O])O[C]=O 338.245709568 CNP0331471 C20H34O4 87.0452:[C4H6O2]+H+;181.0816:[C10H13O3]+ UHFFFAOYSA JIUCSCUHUPVISQ 27.37121381816611 87.0452_239.8;181.0816_231.8 2 16 1302 1302_CNP0331471 0.0011965375826355352 0.415442389623546 InChI=1S/C20H34O4/c1-13(12-17(22)23)6-7-15-19(4)10-9-16(21)18(2,3)14(19)8-11-20(15,5)24/h12,14-16,21,24H,6-11H2,1-5H3,(H,22,23) 448.0;1244.0 2 87.0452:[C]([C])=[C]C(=O)[O];181.0816:[C]([C][C]=[C]C(=O)[O])[C]C([C])([C][C])[O] 338.245709568 CNP0173847 C20H34O4 87.0452:[C4H5O2+H]+H+;181.0816:[C10H15O3-2H]+ UHFFFAOYSA YSIVERHSGIJYEX 27.314517771238695 87.0452_239.8;181.0816_231.8 2 16 1302 1302_CNP0173847 0.001139107862747618 0.415442389623546 InChI=1S/C20H34O4/c1-14(12-17(22)23)6-7-16-19(3)10-5-9-18(2,13-21)15(19)8-11-20(16,4)24/h12,15-16,21,24H,5-11,13H2,1-4H3,(H,22,23) 448.0;1244.0 2 87.0452:[C]([C])=[C]C(=O)[O];181.0816:[C]([C][C]=[C]C(=O)[O])[C]C([C])([C][C])[O] 338.245709568 CNP0178038 C20H34O4 87.0452:[C4H5O2+H]+H+;181.0816:[C10H15O3-2H]+ UHFFFAOYSA IYSBWLRXTOIYFZ 27.314517771238695 87.0452_239.8;181.0816_231.8 2 16 1302 1302_CNP0178038 0.001139107862747618 0.415442389623546 InChI=1S/C20H34O4/c1-18(14-21)9-4-10-19(2)16(18)7-11-20(3,22)17(19)6-5-15-8-12-23-24-13-15/h8,16-17,21-22H,4-7,9-14H2,1-3H3 448.0;1244.0 2 87.0452:[C]1[C]=[C][C]OO1;181.0816:[C]([C]C1=[C][C]OO[C]1)[C][C]([C][C])[O] 338.245709568 CNP0202549 C20H34O4 87.0452:[C4H5O2+H]+H+;181.0816:[C10H15O3-2H]+ UHFFFAOYSA PCIRZCVYFQHVCY 27.314517771238695 87.0452_239.8;181.0816_231.8 2 16 1302 1302_CNP0202549 0.0011237605497680914 0.4038249776852566 InChI=1S/C20H34O4/c1-13-14(7-10-20(5,24)17(23)12-21)19(4)9-6-8-18(2,3)16(19)11-15(13)22/h16-17,21,23-24H,6-12H2,1-5H3 696.0;1144.0 2 87.0452:C([C])([C])([C][O])[O];181.0816:[C]([C][C]=C([C])C([C])=O)C([C])([C][O])[O] 338.245709568 CNP0325956 C20H34O4 87.0452:[C4H7O2]+;181.0816:[C10H14O3-H]+ UHFFFAOYSA SNGDHFKKFHLHNH 26.550695848464397 87.0452_239.8;181.0816_231.8 2 16 1302 1302_CNP0325956 0.001136559198154926 0.3960183017381867 InChI=1S/C20H34O4/c1-8-11(2)16-19(6,13(4)21)15-12(3)9-18(5,23)10-14(15)17(22)20(16,7)24/h11-12,14-16,23-24H,8-10H2,1-7H3 1144.0;1044.0 2 87.0452:C([C])([C])([C]=O)[O];181.0816:C([C])(C1([C])[C][C]C(C([C])([C]1)[O])=O)=O 338.245709568 CNP0220845 C20H34O4 87.0452:[C4H5O2+H]+H+;181.0816:[C10H13O3]+ UHFFFAOYSA BXYJNGPPYVDNSK 26.03742230147809 87.0452_239.8;181.0816_231.8 2 16 1302 1302_CNP0220845 0.001120073153968388 0.3921406451055756 InChI=1S/C20H34O4/c1-14(2)20-10-8-18(4,22)13-16(21)12-15(3)6-7-17(24-20)19(5,23)9-11-20/h8,10,14-15,17,22-23H,6-7,9,11-13H2,1-5H3 696.0;1244.0 2 87.0452:[C]([C][C]([C])[O])=O;181.0816:[C](=[C][C]([C])[O])[C]1[C][C]C([C])([C]O1)[O] 338.245709568 CNP0131681 C20H34O4 87.0452:[C4H6O2]+H+;181.0816:[C10H15O3-2H]+ UHFFFAOYSA DOZZYPQKQILXDE 25.782474025501266 87.0452_239.8;181.0816_231.8 2 16 1302 1302_CNP0131681 0.0011572959716199512 0.3921406451055756 InChI=1S/C20H34O4/c1-14(2)20-10-8-18(4,23)13-16(21)12-15(3)6-7-17(22)19(5,24-20)9-11-20/h8,10,14-15,17,22-23H,6-7,9,11-13H2,1-5H3 696.0;1244.0 2 87.0452:[C]([C][C]([C])[O])=O;181.0816:[C](=[C][C]([C])[O])[C]1[C][C]C([C])([C][O])O1 338.245709568 CNP0131685 C20H34O4 87.0452:[C4H6O2]+H+;181.0816:[C10H15O3-2H]+ UHFFFAOYSA TYJFOJHXLQVEJU 25.782474025501266 87.0452_239.8;181.0816_231.8 2 16 1302 1302_CNP0131685 0.0011512216050153375 0.3921406451055756 InChI=1S/C20H34O4/c1-14(8-11-21)6-7-15-19(3)10-5-9-18(2,13-22)16(19)12-17(23)20(15,4)24/h8,15-16,21-22,24H,5-7,9-13H2,1-4H3 696.0;1244.0 2 87.0452:C([C])([C]([C])[O])=O;181.0816:[C]([C][C]=[C][C][O])[C]C([C])(C([C])=O)[O] 338.24570956799994 CNP0138952 C20H34O4 87.0452:[C4H6O2]+H+;181.0816:[C10H15O3-2H]+ UHFFFAOYSA WZVREYXKNGNMNA 25.782474025501266 87.0452_239.8;181.0816_231.8 2 16 1302 1302_CNP0138952 0.0011244323812061136 0.3921406451055756 InChI=1S/C20H34O4/c1-6-20(5,24)17(23)10-14-13(2)15(22)11-16-18(3,12-21)8-7-9-19(14,16)4/h6,14-17,21-24H,1-2,7-12H2,3-5H3 696.0;1244.0 2 87.0452:[C](=[C])[C]([C][O])[O];181.0816:[C](=[C])[C]([C]([C][C]C(=[C])[C]([C])[O])[O])[O] 338.245709568 CNP0302103 C20H34O4 87.0452:[C4H6O2]+H+;181.0816:[C10H15O3-2H]+ UHFFFAOYSA CYJDHAXSZJABJA 25.782474025501266 87.0452_239.8;181.0816_231.8 2 16 1302 1302_CNP0302103 0.001101987678424198 0.3921406451055756 InChI=1S/C20H34O4/c1-7-19(5,22)9-8-15-13(2)16(24-23)10-17-18(3,4)11-14(21)12-20(15,17)6/h7,14-17,21-23H,1-2,8-12H2,3-6H3 696.0;1244.0 2 87.0452:[C](=[C])[C]([C])O[O];181.0816:C1(=[C])[C]C([C])([C][C][O])[C][C][C]1O[O] 338.245709568 CNP0328327 C20H34O4 87.0452:[C4H6O2]+H+;181.0816:[C10H15O3-2H]+ UHFFFAOYSA OIPBTHJGRDOPMR 25.782474025501266 87.0452_239.8;181.0816_231.8 2 16 1302 1302_CNP0328327 0.0010975649473031282 0.3913301325870157 InChI=1S/C20H34O4/c1-17(2)13-7-11-20(5)14(19(13,4)10-8-15(17)21)6-9-18(3,24-20)12-16(22)23/h13-15,21H,6-12H2,1-5H3,(H,22,23) 708.0;1244.0 2 87.0452:C([C][C][C])(=O)[O];181.0816:[C]1[C][C]C([C])([C][C])O[C]1[C]C(=O)[O] 338.245709568 CNP0182702 C20H34O4 87.0452:[C4H6O2]+H+;181.0816:[C10H15O3-2H]+ UHFFFAOYSA XBLJAVLLTSKQKX 25.72918442592026 87.0452_239.8;181.0816_231.8 2 16 1302 1302_CNP0182702 0.0011302621406823628 0.3913301325870157 InChI=1S/C20H34O4/c1-17(13-21)8-5-9-19(3)14(17)7-11-20(4)15(19)6-10-18(2,24-20)12-16(22)23/h14-15,21H,5-13H2,1-4H3,(H,22,23) 708.0;1244.0 2 87.0452:C([C][C][C])(=O)[O];181.0816:[C]1[C][C]C([C])([C][C])O[C]1[C]C(=O)[O] 338.245709568 CNP0226237 C20H34O4 87.0452:[C4H6O2]+H+;181.0816:[C10H15O3-2H]+ UHFFFAOYSA VUGGKUMCQFGQDJ 25.72918442592026 87.0452_239.8;181.0816_231.8 2 16 1302 1302_CNP0226237 0.0011302621406823628 0.3862541837980349 InChI=1S/C20H34O4/c1-13(8-11-21)6-7-15-14(18(23)24)12-16(22)17-19(2,3)9-5-10-20(15,17)4/h12-13,15-17,21-22H,5-11H2,1-4H3,(H,23,24) 1508.0;1044.0 2 87.0452:[C]([C])[C]C(=O)[O];181.0816:C1(=[C][C]([C]C([C])([C])[C]1[C])[O])C(=O)[O] 338.24570956799994 CNP0119537 C20H34O4 87.0452:[C4H4O2+2H]+H+;181.0816:[C10H13O3]+ UHFFFAOYSA DWSLSQNKRUODOY 25.39545080396572 87.0452_239.8;181.0816_231.8 2 16 1302 1302_CNP0119537 0.0011209181319303907 0.3859472056784378 InChI=1S/C20H34O4/c1-17(2,23)20(24)9-6-14-13(11-20)15(22)10-16-18(3,12-21)7-5-8-19(14,16)4/h11,14-16,21-24H,5-10,12H2,1-4H3 796.0;1244.0 2 87.0452:C([C])([C])([C][O])[O];181.0816:[C]1[C][C]C(=[C]C1([C]([C])[O])[O])[C]([C])[O] 338.24570956799994 CNP0299186 C20H34O4 87.0452:[C4H8O2-H]+;181.0816:[C10H15O3-2H]+ UHFFFAOYSA YDGALDXSZGMRLF 25.375267598032607 87.0452_239.8;181.0816_231.8 2 16 1302 1302_CNP0299186 0.0011044645866227793 0.3859472056784378 InChI=1S/C20H34O4/c1-17(2)14-6-5-13-11-18(3,16(23)12-21)9-10-20(13,24)19(14,4)8-7-15(17)22/h11,14-16,21-24H,5-10,12H2,1-4H3 796.0;1244.0 2 87.0452:[C]([C][O])([C][C])[O];181.0816:[C][C]C1=[C][C]([C][C][C]1[O])[C]([C][O])[O] 338.245709568 CNP0307440 C20H34O4 87.0452:[C4H8O2-H]+;181.0816:[C10H15O3-2H]+ UHFFFAOYSA PHRLIXFEBORQQV 25.375267598032607 87.0452_239.8;181.0816_231.8 2 16 1302 1302_CNP0307440 0.0011067416134552532 0.3805818065579776 InChI=1S/C20H34O4/c1-13(8-11-21)6-7-14-17(18(23)24)15(22)12-16-19(2,3)9-5-10-20(14,16)4/h13,15-16,21-22H,5-12H2,1-4H3,(H,23,24) 1803.0;1044.0 2 87.0452:[C]([C])([C][C][O])[O];181.0816:C1([C])=C([C]([C][C]C1([C])[C])[O])C(=O)[O] 338.24570956799994 CNP0156828 C20H34O4 87.0452:[C4H5O2+H]+H+;181.0816:[C10H13O3]+ UHFFFAOYSA RKAPARDPGINYIT 25.02250318764493 87.0452_239.8;181.0816_231.8 2 16 1302 1302_CNP0156828 0.0011194178576658083 0.3741179142022595 InChI=1S/C20H34O4/c1-13(2)20-9-8-18(4,24-20)16(22)7-6-14(3)10-15(21)11-19(5)17(12-20)23-19/h10,13,15-17,21-22H,6-9,11-12H2,1-5H3 1056.0;1244.0 2 87.0452:C([C])([C])([C][O])[O];181.0816:[C]([C][C]=[C][C]([C]C1([C])[C]O1)[O])[C][O] 338.245709568 CNP0077722 C20H34O4 87.0452:[C4H7O2]+;181.0816:[C10H15O3-2H]+ UHFFFAOYSA SMDIJQJOQYXYQB 24.59751501351656 87.0452_239.8;181.0816_231.8 2 16 1302 1302_CNP0077722 0.001134065776202646 0.3741179142022595 InChI=1S/C20H34O4/c1-7-19(5,23)13-11-12-18(4)10-8-9-17(2,3)15(18)14(21)16(22)20(12,6)24-13/h7,12-16,21-23H,1,8-11H2,2-6H3 1056.0;1244.0 2 87.0452:[C]([C])([C]([C])[O])[O];181.0816:[C]12[C][C]OC1([C])[C]([C]([C][C]2[C])[O])[O] 338.245709568 CNP0096671 C20H34O4 87.0452:[C4H7O2]+;181.0816:[C10H15O3-2H]+ UHFFFAOYSA UNORIIWPFZFSEC 24.59751501351656 87.0452_239.8;181.0816_231.8 2 16 1302 1302_CNP0096671 0.0011125441856055108 0.3683222827042106 InChI=1S/C20H34O4/c1-13(2)19(23)11-6-12-20(24)15(19)8-7-14-17(3,16(21)22)9-5-10-18(14,20)4/h13-15,23-24H,5-12H2,1-4H3,(H,21,22) 696.0;1492.0 2 87.0452:[C]([C])([C])C(=O)[O];181.0816:[C]1[C][C]([C]([C])C(=O)[O])[C]([C])[C]([C]1)[O] 338.245709568 CNP0118840 C20H34O4 87.0452:[C4H6O2]+H+;181.0816:[C10H14O3-H]+ UHFFFAOYSA KWAJHVRAGSUICW 24.216463672818143 87.0452_239.8;181.0816_231.8 2 16 1302 1302_CNP0118840 0.0010919538482927495 0.3639794725398373 InChI=1S/C20H34O4/c1-6-16(4)10-11-19(23)17(5)9-7-8-15(2,3)20(17,24)14(21)12-18(19,22)13-16/h6,14,21-24H,1,7-13H2,2-5H3 1392.0;1244.0 2 87.0452:[C]([C][C]([C])[O])[O];181.0816:[C](=[C])[C]1[C][C][C](C([C][C][O])([C]1)[O])[O] 338.24570956799994 CNP0231717 C20H34O4 87.0452:[C4H7O2]+;181.0816:[C10H15O3-2H]+ UHFFFAOYSA BIHBNHSOYQGDNK 23.93093246951609 87.0452_239.8;181.0816_231.8 2 16 1302 1302_CNP0231717 0.001074777667965176 0.3639794725398373 InChI=1S/C20H34O4/c1-17(2)12-5-8-20-11-19(4,16(10-21)24-20)15(23)9-13(20)18(12,3)7-6-14(17)22/h12-16,21-23H,5-11H2,1-4H3 1392.0;1244.0 2 87.0452:[C]([C][O])O[C][C];181.0816:[C]([C])C12[C][C]([C]([C][C]1)[O])[C]([C][O])O2 338.245709568 CNP0294002 C20H34O4 87.0452:[C4H6O2]+H+;181.0816:[C10H15O3-2H]+ UHFFFAOYSA VZEWPRRAMBSLHN 23.93093246951609 87.0452_239.8;181.0816_231.8 2 16 1302 1302_CNP0294002 0.0010868498303985914 0.3639794725398373 InChI=1S/C20H34O4/c1-16(2)10-13(21)11-17(3)14(16)7-15(22)20(24)9-12-8-19(17,20)6-5-18(12,4)23/h12-15,21-24H,5-11H2,1-4H3 1392.0;1244.0 2 87.0452:[C]([C])([C]([C])[O])[O];181.0816:[C]1[C][C]([C]2[C][C]1C([C]2)([C]([C])[O])[O])[O] 338.245709568 CNP0338153 C20H34O4 87.0452:[C4H7O2]+;181.0816:[C10H15O3-2H]+ UHFFFAOYSA UICCWCWMTBQVAX 23.93093246951609 87.0452_239.8;181.0816_231.8 2 16 1302 1302_CNP0338153 0.0010656546592168676 0.363685053846181 InChI=1S/C20H34O4/c1-13(2)20-11-10-19(5,24-20)16(21)7-6-14(3)15-8-9-18(4,23-15)17(22)12-20/h6,13,15-17,21-22H,7-12H2,1-5H3 1404.0;1244.0 2 87.0452:[C]([C])([C]([C])[O])[O];181.0816:[C]([C]=[C][C]1[C][C]C([C])([C][O])O1)[C][O] 338.245709568 CNP0205784 C20H34O4 87.0452:[C4H7O2]+;181.0816:[C10H15O3-2H]+ UHFFFAOYSA NQFSVTNYDHJLAT 23.91157502106855 87.0452_239.8;181.0816_231.8 2 16 1302 1302_CNP0205784 0.0011319316632383435 0.3612796036037246 InChI=1S/C20H34O4/c1-13(10-12-21)5-7-15-14(18(23)24)6-8-16-19(2,3)17(22)9-11-20(15,16)4/h6,13,15-17,21-22H,5,7-12H2,1-4H3,(H,23,24) 1508.0;1244.0 2 87.0452:[C]([C])[C]C(=O)[O];181.0816:[C]([C][C][C][C][O])[C]C(=[C][C])C(=O)[O] 338.24570956799994 CNP0303003 C20H34O4 87.0452:[C4H4O2+2H]+H+;181.0816:[C10H15O3-2H]+ UHFFFAOYSA XEDCLIOKVSOTJJ 23.753421411719867 87.0452_239.8;181.0816_231.8 2 16 1302 1302_CNP0303003 0.0010976361143710653 0.3601270411402148 InChI=1S/C20H34O4/c1-14-15(23)12-16-17(2,3)6-5-7-18(16,4)20(14)9-8-19(13-22,24-20)10-11-21/h12,14-15,21-23H,5-11,13H2,1-4H3 808.0;1508.0 2 87.0452:[C]([C][C][C][O])[O];181.0816:[C]1[C][C]([C][C][O])O[C]1[C]([C])[C]([C])[O] 338.24570956799994 CNP0127799 C20H34O4 87.0452:[C4H8O2-H]+;181.0816:[C10H15O3-2H]+ UHFFFAOYSA ZVANSROSLWBTEC 23.67764270285839 87.0452_239.8;181.0816_231.8 2 16 1302 1302_CNP0127799 0.0011220300804912927 0.3594925627127203 InChI=1S/C20H34O4/c1-13-10-14(21)16-17(2,3)6-5-7-18(16,4)20(13)9-8-19(24-20)11-15(22)23-12-19/h13-16,21-22H,5-12H2,1-4H3 708.0;1592.0 2 87.0452:[C]1([C][C][C]O1)[O];181.0816:[C]1[C]C2([C][C]([O])O[C]2)O[C]1[C]([C])[C] 338.245709568 CNP0124236 C20H34O4 87.0452:[C4H6O2]+H+;181.0816:[C10H15O3-2H]+ UHFFFAOYSA HKDUSDYDTPLGBQ 23.635926997585823 87.0452_239.8;181.0816_231.8 2 16 1302 1302_CNP0124236 0.0010843031341287352 0.3594925627127203 InChI=1S/C20H34O4/c1-13-12-14(21)15-17(2,3)6-5-7-18(15,4)20(13)9-8-19(24-20)10-11-23-16(19)22/h13-16,21-22H,5-12H2,1-4H3 708.0;1592.0 2 87.0452:[C]1[C][C][C]([O])O1;181.0816:[C]1[C]C2([C][C]O[C]2[O])O[C]1[C]([C])[C] 338.245709568 CNP0248080 C20H34O4 87.0452:[C4H6O2]+H+;181.0816:[C10H15O3-2H]+ UHFFFAOYSA UWPOHPPAFURVAJ 23.635926997585823 87.0452_239.8;181.0816_231.8 2 16 1302 1302_CNP0248080 0.0010841549332778542 0.35876661066882 InChI=1S/C20H34O4/c1-14(9-12-21)7-10-19(3)15(2)8-11-20(13-22)16(18(23)24)5-4-6-17(19)20/h5,14-15,17,21-22H,4,6-13H2,1-3H3,(H,23,24) 796.0 2 181.0816:[C]=1[C][C][C]C([C][C])([C][O])C1C(=O)[O] 338.24570956799994 CNP0298274 C20H34O4 181.0816:[C10H14O3-H]+ UHFFFAOYSA OJYNMAREYBQEPO 23.588197082441276 181.0816_231.8 1 16 1302 1302_CNP0298274 0.001097984907372994 0.3391945459580829 InChI=1S/C20H34O4/c1-2-3-12-15-18(21)19(22)16-13-10-8-6-4-5-7-9-11-14-17-20(23)24/h4,6-7,9-10,13,18-19,21-22H,2-3,5,8,11-12,14-17H2,1H3,(H,23,24) 348.0;1160.0;796.0 2 87.0452:[C]([C])[C]C(=O)[O];91.0525:[C]([C]=[C][C][C]=[C])[C];105.0692:[C]([C]=[C][C][C]=[C])[C]=[C] 338.245709568 CNP0209839 C20H34O4 87.0452:[C4H7O2]+;91.0525:[C7H9-2H]+;105.0692:[C8H10-H]+ UHFFFAOYSA SYAWGTIVOGUZMM 22.301372428255902 87.0452_239.8;91.0525_263.7;105.0692_163.8 3 16 1302 1302_CNP0209839 0.0010759527519964508 0.3304854431031689 InChI=1S/C20H34O4/c1-14-5-4-6-17-19(3,9-7-16(12-22)8-10-21)15(2)11-18(24)20(14,17)13-23/h5,8,15,17-18,21-24H,4,6-7,9-13H2,1-3H3 348.0;1044.0;1056.0 2 87.0452:[C]([C]=[C][C][O])[O];91.0525:[C]=1[C][C][C][C]C1[C];105.0692:[C]=1[C][C][C][C]([C])C1[C] 338.24570956799994 CNP0273715 C20H34O4 87.0452:[C4H7O2]+;91.0525:[C7H7]+;105.0692:[C8H9]+ UHFFFAOYSA NJLSXRXWVWUJTF 21.72876609186916 87.0452_239.8;91.0525_263.7;105.0692_163.8 3 16 1302 1302_CNP0273715 0.0010479628313333608 0.3159119910068752 InChI=1S/C20H34O4/c1-13-6-8-17-19(3,10-9-18(24)20(17,4)12-22)15(13)7-5-14(2)16(23)11-21/h15-18,21-24H,1-2,5-12H2,3-4H3 348.0;1244.0;1244.0 2 87.0452:[C](=[C])[C]([C][O])[O];91.0525:[C]([C][C]=[C])[C][C]=[C];105.0692:[C]1[C]C(=[C])[C][C]([C])[C]1 338.245709568 CNP0252836 C20H34O4 87.0452:[C4H7O2]+;91.0525:[C7H9-2H]+;105.0692:[C8H11-2H]+ UHFFFAOYSA GLRQCZGXPULESM 20.77059035868695 87.0452_239.8;91.0525_263.7;105.0692_163.8 3 16 1302 1302_CNP0252836 0.0010258630868240442 0.3117180197226326 InChI=1S/C20H34O4/c1-5-18(22)20(24)13-11-9-7-6-8-10-12-19(23)16(3)14-15(2)17(4)21/h6-11,14-15,17-24H,5,12-13H2,1-4H3 796.0;796.0;796.0 2 87.0452:[C]([C])([C]([C])[O])[O];91.0525:[C](=[C][C]=[C])[C]=[C][C];105.0692:[C](=[C][C]=[C][C])[C]=[C][C] 338.24570956799994 CNP0181596 C20H34O4 87.0452:[C4H8O2-H]+;91.0525:[C7H8-H]+;105.0692:[C8H10-H]+ UHFFFAOYSA GOELIYKZTRQWFB 20.494845018209503 87.0452_239.8;91.0525_263.7;105.0692_163.8 3 16 1302 1302_CNP0181596 0.0010333986759814325 0.2993317983341907 InChI=1S/C20H34O4/c21-15-18(14-20(23)24)10-8-6-4-2-1-3-5-7-9-17-11-12-19(13-17)16-22/h8,10,13,17-18,21-22H,1-7,9,11-12,14-16H2,(H,23,24) 808.0;896.0;896.0 2 87.0452:[C]([C]C(=O)[O])[C];91.0525:[C]([C])[C]1[C][C][C]=[C]1;105.0692:[C]([C])[C][C]1[C][C][C]=[C]1 338.24570956799994 CNP0098055 C20H34O4 87.0452:[C4H5O2+H]+H+;91.0525:[C7H9-2H]+;105.0692:[C8H11-2H]+ UHFFFAOYSA KFPSXIUIQQIXCJ 19.680475390354083 87.0452_239.8;91.0525_263.7;105.0692_163.8 3 16 1302 1302_CNP0098055 0.0010304066303405991 0.2769056842529655 InChI=1S/C20H34O4/c1-14-7-6-8-15(2)17(23-22)11-12-20(5)18(21)13-16(10-9-14)19(3,4)24-20/h7,16-18,21-22H,2,6,8-13H2,1,3-5H3 696.0;1244.0;1244.0 2 87.0452:C(=[C])([C])[C]O[O];91.0525:[C]([C][C][C]=[C])=[C][C];105.0692:[C]([C][C][C]=[C])=[C][C][C] 338.245709568 CNP0293856 C20H34O4 87.0452:[C4H6O2]+H+;91.0525:[C7H9-2H]+;105.0692:[C8H11-2H]+ UHFFFAOYSA VHUGCUUHUCYKNJ 18.206002618891056 87.0452_239.8;91.0525_263.7;105.0692_163.8 3 16 1302 1302_CNP0293856 0.0010117337136074074 0.2707122448258277 InChI=1S/C20H34O4/c1-18(17(24)11-21)7-6-15-13(8-18)4-5-16-19(2,12-22)9-14(23)10-20(15,16)3/h8,14-17,21-24H,4-7,9-12H2,1-3H3 796.0;1244.0;1244.0 2 87.0452:[C]([C][O])([C][C])[O];91.0525:[C]1[C][C][C]=[C][C]1[C];105.0692:[C]1[C][C]C([C])=[C][C]1[C] 338.245709568 CNP0160243 C20H34O4 87.0452:[C4H8O2-H]+;91.0525:[C7H9-2H]+;105.0692:[C8H11-2H]+ UHFFFAOYSA NRYNTARIOIRWAB 17.798796191422397 87.0452_239.8;91.0525_263.7;105.0692_163.8 3 16 1302 1302_CNP0160243 0.0009922425507375055 0.2707122448258277 InChI=1S/C20H34O4/c1-12(10-21)14-4-6-19(2)9-15-13(11-22)8-17(23)18(15)20(3,24)7-5-16(14)19/h5,12-15,17-18,21-24H,4,6-11H2,1-3H3 796.0;1244.0;1244.0 2 87.0452:[C]([C][C][O])[C][O];91.0525:[C]1[C][C]C(=[C])[C]1[C];105.0692:[C]1[C][C]C(=[C][C])[C]1[C] 338.245709568 CNP0255036 C20H34O4 87.0452:[C4H8O2-H]+;91.0525:[C7H9-2H]+;105.0692:[C8H11-2H]+ UHFFFAOYSA ZRHLUTXOIYNCOW 17.798796191422397 87.0452_239.8;91.0525_263.7;105.0692_163.8 3 16 1302 1302_CNP0255036 0.0009917770474038253 0.2707122448258277 InChI=1S/C20H34O4/c1-18(17(24)11-21)8-6-14-13(10-18)4-5-15-19(14,2)9-7-16(23)20(15,3)12-22/h10,14-17,21-24H,4-9,11-12H2,1-3H3 796.0;1244.0;1244.0 2 87.0452:[C]([C])([C][O])[C][O];91.0525:[C]1[C][C][C]=[C][C]1[C];105.0692:[C]1[C][C]C([C])=[C][C]1[C] 338.245709568 CNP0326695 C20H34O4 87.0452:[C4H8O2-H]+;91.0525:[C7H9-2H]+;105.0692:[C8H11-2H]+ UHFFFAOYSA MXHRQWXLVXRIMG 17.798796191422397 87.0452_239.8;91.0525_263.7;105.0692_163.8 3 16 1302 1302_CNP0326695 0.0009899740875236145 0.2707122448258277 InChI=1S/C20H34O4/c1-18(2)15-6-5-12-9-19(3,16(23)11-21)8-7-13(12)20(15,4)10-14(22)17(18)24/h9,13-17,21-24H,5-8,10-11H2,1-4H3 796.0;1244.0;1244.0 2 87.0452:[C]([C][O])([C][C])[O];91.0525:[C]1[C][C][C]=[C][C]1[C];105.0692:[C]1[C][C]C([C])=[C][C]1[C] 338.245709568 CNP0351397 C20H34O4 87.0452:[C4H8O2-H]+;91.0525:[C7H9-2H]+;105.0692:[C8H11-2H]+ UHFFFAOYSA BOHSTQDZSQRESD 17.798796191422397 87.0452_239.8;91.0525_263.7;105.0692_163.8 3 16 1302 1302_CNP0351397 0.0009910779440676983 0.2634585672839543 InChI=1S/C20H34O4/c1-18(17(24)11-21)8-6-14-13(10-18)4-5-15-19(14,2)9-7-16(23)20(15,3)12-22/h4,14-17,21-24H,5-12H2,1-3H3 796.0;1492.0;1244.0 2 87.0452:[C]([C])([C][O])[C][O];91.0525:[C]1[C]=[C][C][C]([C])[C]1;105.0692:[C]1[C][C]C(=[C])[C][C]1[C] 338.245709568 CNP0274967 C20H34O4 87.0452:[C4H8O2-H]+;91.0525:[C7H8-H]+;105.0692:[C8H11-2H]+ UHFFFAOYSA SMWFFXGYNIDWPX 17.32188119893963 87.0452_239.8;91.0525_263.7;105.0692_163.8 3 16 1302 1302_CNP0274967 0.0009819706839110066 0.2634585672839543 InChI=1S/C20H34O4/c1-18(17(24)11-21)7-6-15-13(8-18)4-5-16-19(2,12-22)9-14(23)10-20(15,16)3/h4,14-17,21-24H,5-12H2,1-3H3 796.0;1492.0;1244.0 2 87.0452:[C]([C][O])([C][C])[O];91.0525:[C]1[C]=[C][C][C]([C])[C]1;105.0692:[C]1[C][C]C(=[C])[C][C]1[C] 338.245709568 CNP0346265 C20H34O4 87.0452:[C4H8O2-H]+;91.0525:[C7H8-H]+;105.0692:[C8H11-2H]+ UHFFFAOYSA FPVDNQSURCZWLC 17.32188119893963 87.0452_239.8;91.0525_263.7;105.0692_163.8 3 16 1302 1302_CNP0346265 0.0009827895417606472 0.2449497526898156 InChI=1S/C20H34O4/c1-18(2)15-5-4-13-10-20(12-22,17(24)11-21)9-6-14(13)19(15,3)8-7-16(18)23/h4,14-17,21-24H,5-12H2,1-3H3 1044.0;1492.0;1492.0 2 87.0452:[C]([C])([C][O])[C][O];91.0525:[C]1[C]=[C][C][C]([C])[C]1;105.0692:[C]1[C]=[C][C]([C])[C]([C])[C]1 338.245709568 CNP0205831 C20H34O4 87.0452:[C4H6O2]+H+;91.0525:[C7H8-H]+;105.0692:[C8H10-H]+ UHFFFAOYSA AQFDLPKDGJJOGK 16.104963142950503 87.0452_239.8;91.0525_263.7;105.0692_163.8 3 16 1302 1302_CNP0205831 0.000965000180934508 0.2429932201533159 InChI=1S/C20H34O4/c1-14-7-10-20(3)16(18(23)24)5-4-6-17(20)19(14,2)11-8-15(13-22)9-12-21/h5,14-15,17,21-22H,4,6-13H2,1-3H3,(H,23,24) 1856.0;1244.0;1144.0 2 87.0452:C([C][C][C])(=O)[O];91.0525:[C]=1[C][C][C][C]([C])[C]1;105.0692:[C]=1[C][C][C]C([C])([C])[C]1 338.24570956799994 CNP0357124 C20H34O4 87.0452:[C4H4O2+2H]+H+;91.0525:[C7H9-2H]+;105.0692:[C8H10-H]+ UHFFFAOYSA BIRYTQFFNQPJBQ 15.976324987401062 87.0452_239.8;91.0525_263.7;105.0692_163.8 3 16 1302 1302_CNP0357124 0.0009802902778055804 0.241849785465561 InChI=1S/C20H34O4/c1-2-3-4-5-9-12-15-18(21)19(22)16-13-10-7-6-8-11-14-17-20(23)24/h6,8-10,12-13,18-19,21-22H,2-5,7,11,14-17H2,1H3,(H,23,24) 348.0;896.0 2 87.0452:[C]([C])[C]C(=O)[O];105.0692:[C]([C]=[C][C][C][C])[C]=[C] 338.245709568 CNP0279836 C20H34O4 87.0452:[C4H7O2]+;105.0692:[C8H11-2H]+ UHFFFAOYSA LRPPQRCHCPFBPE 15.90114641179342 87.0452_239.8;105.0692_163.8 2 16 1302 1302_CNP0279836 0.000975884798431723 0.241849785465561 InChI=1S/C20H34O4/c1-17(2)6-3-7-18(14-22)8-4-9-19(15-23)10-5-11-20(16-24)12-13-21/h6,8,10,12,21-24H,3-5,7,9,11,13-16H2,1-2H3 348.0;896.0 2 87.0452:[C]([C]=[C][C][O])[O];105.0692:[C]([C][C][C]=[C])=C([C])[C] 338.245709568 CNP0311274 C20H34O4 87.0452:[C4H7O2]+;105.0692:[C8H11-2H]+ UHFFFAOYSA MWFNTTCPIZHSQH 15.90114641179342 87.0452_239.8;105.0692_163.8 2 16 1302 1302_CNP0311274 0.0009548284931162974 0.2308314938790957 InChI=1S/C20H34O4/c1-15-4-3-5-18-19(10-15,13-23)11-16(2)20(18,14-24)8-6-17(12-22)7-9-21/h4,7,16,18,21-24H,3,5-6,8-14H2,1-2H3 348.0;1144.0 2 87.0452:[C]([C]=[C][C][O])[O];105.0692:[C]=1[C][C][C][C][C]C1[C] 338.245709568 CNP0149267 C20H34O4 87.0452:[C4H7O2]+;105.0692:[C8H10-H]+ UHFFFAOYSA FCKGLSONUYBLLE 15.176715470550494 87.0452_239.8;105.0692_163.8 2 16 1302 1302_CNP0149267 0.0009511848750493283 0.2273347951693516 InChI=1S/C20H34O4/c1-13(11-18(23)24)9-10-19(3)14(2)5-6-16-15(19)7-8-17(22)20(16,4)12-21/h6,13-15,17,21-22H,5,7-12H2,1-4H3,(H,23,24) 348.0;1244.0 2 87.0452:[C]([C])[C]C(=O)[O];105.0692:[C]=1[C][C]([C])[C]([C])[C][C]1 338.24570956799994 CNP0123280 C20H34O4 87.0452:[C4H7O2]+;105.0692:[C8H11-2H]+ UHFFFAOYSA CPESDJXXAPDHHT 14.946814426666837 87.0452_239.8;105.0692_163.8 2 16 1302 1302_CNP0123280 0.000963253142188465 0.2273347951693516 InChI=1S/C20H34O4/c1-12(10-17(22)23)6-8-14-13(2)7-9-16-19(3,4)18(24)15(21)11-20(14,16)5/h7,12,14-16,18,21,24H,6,8-11H2,1-5H3,(H,22,23) 348.0;1244.0 2 87.0452:[C]([C])[C]C(=O)[O];105.0692:[C]1[C]=C([C])[C][C]([C])[C]1 338.245709568 CNP0288010 C20H34O4 87.0452:[C4H7O2]+;105.0692:[C8H11-2H]+ UHFFFAOYSA OFZLWKQJQGKQGV 14.946814426666837 87.0452_239.8;105.0692_163.8 2 16 1302 1302_CNP0288010 0.0009623838732371737 0.1883284884154419 InChI=1S/C20H34O4/c1-13-6-7-15-18(2,3)16(22)9-10-19(15,4)14(13)8-11-20(5,24)17(23)12-21/h14-15,17,21,23-24H,1,6-12H2,2-5H3 696.0;1244.0 2 87.0452:C([C])([C])([C][O])[O];105.0692:[C]1[C]C(=[C])[C][C]([C])[C]1 338.24570956799994 CNP0156245 C20H34O4 87.0452:[C4H7O2]+;105.0692:[C8H11-2H]+ UHFFFAOYSA HJEKXLRWHIPFOH 12.382226686870943 87.0452_239.8;105.0692_163.8 2 16 1302 1302_CNP0156245 0.0009160228786007118 0.1883284884154419 InChI=1S/C20H34O4/c1-14-5-8-17-19(2,10-4-11-20(17,3)18(23)24)16(14)7-6-15(13-22)9-12-21/h15-17,21-22H,1,4-13H2,2-3H3,(H,23,24) 696.0;1244.0 2 87.0452:[C]([C])([C])C(=O)[O];105.0692:[C]1[C]C(=[C])[C][C]([C])[C]1 338.24570956799994 CNP0274260 C20H34O4 87.0452:[C4H6O2]+H+;105.0692:[C8H11-2H]+ UHFFFAOYSA NMJFUGHUXVDUIU 12.382226686870943 87.0452_239.8;105.0692_163.8 2 16 1302 1302_CNP0274260 0.000917038978894396 0.1883284884154419 InChI=1S/C20H34O4/c1-17(2,24-22)8-6-9-18(3)11-12-20(5)16(23-20)7-10-19(4,21)15-13-14(15)18/h6,8,14-16,21-22H,7,9-13H2,1-5H3 696.0;1244.0 2 87.0452:[C](=[C])[C]([C])O[O];105.0692:[C]=[C][C][C]([C])[C]1[C][C]1 338.245709568 CNP0395897 C20H34O4 87.0452:[C4H6O2]+H+;105.0692:[C8H11-2H]+ UHFFFAOYSA QVXHUQXNTXETOI 12.382226686870943 87.0452_239.8;105.0692_163.8 2 16 1302 1302_CNP0395897 0.000919896180711781 0.1851887964847452 InChI=1S/C20H34O4/c1-17(15(24)10-21)8-12-4-7-20-11-18(20,2)6-5-13(22)16(20)19(12,3)14(23)9-17/h12-16,21-24H,4-11H2,1-3H3 796.0;1156.0 2 87.0452:[C]([C][O])([C][C])[O];105.0692:[C]1[C][C][C][C]2[C]C12[C] 338.24570956799994 CNP0305506 C20H34O4 87.0452:[C4H8O2-H]+;105.0692:[C8H10-H]+ UHFFFAOYSA RXWMYTIDWXVBLG 12.17579813461141 87.0452_239.8;105.0692_163.8 2 16 1302 1302_CNP0305506 0.0008913417664106678 0.1846361581628886 InChI=1S/C20H34O4/c1-14(2)5-4-6-15(11-21)16-7-9-19(3)13-20(24,17(16)12-22)10-8-18(19)23/h4-6,14,16-18,21-24H,7-13H2,1-3H3 1044.0;908.0 2 87.0452:[C]([C][O])[C]([C])[O];105.0692:[C](=[C][C]=[C][C])[C]([C])[C] 338.24570956799994 CNP0216383 C20H34O4 87.0452:[C4H7O2]+;105.0692:[C8H11-2H]+ UHFFFAOYSA SQOSIRPMZMWBHD 12.139463254877308 87.0452_239.8;105.0692_163.8 2 16 1302 1302_CNP0216383 0.0009118547088697375 0.1846361581628886 InChI=1S/C20H34O4/c1-14(2)5-4-6-15(11-21)16-7-9-19(3)13-20(24,17(16)12-22)10-8-18(19)23/h5-6,16-18,21-24H,4,7-13H2,1-3H3 1044.0;908.0 2 87.0452:[C]([C][O])[C]([C])[O];105.0692:[C]([C][C]=[C][C])=C([C])[C] 338.24570956799994 CNP0221938 C20H34O4 87.0452:[C4H7O2]+;105.0692:[C8H11-2H]+ UHFFFAOYSA ZYMMUFSCBCLCRW 12.139463254877308 87.0452_239.8;105.0692_163.8 2 16 1302 1302_CNP0221938 0.0009108125573498495 0.1750070734270893 InChI=1S/C20H34O4/c1-18(2)13-6-5-12-10-19(3,16(23)11-21)7-8-20(12,4)14(13)9-15(22)17(18)24/h6,12,14-17,21-24H,5,7-11H2,1-4H3 796.0;1492.0 2 87.0452:[C]([C][O])([C][C])[O];105.0692:[C]=1[C][C]C([C])([C])[C][C]1 338.24570956799994 CNP0115422 C20H34O4 87.0452:[C4H8O2-H]+;105.0692:[C8H10-H]+ UHFFFAOYSA QPLXPTUEQLEOGR 11.506369924235042 87.0452_239.8;105.0692_163.8 2 16 1302 1302_CNP0115422 0.0008977696930385072 0.1750070734270893 InChI=1S/C20H34O4/c1-18(17(24)11-21)8-9-19(2)13(10-18)4-5-15-14(19)6-7-16(23)20(15,3)12-22/h5,13-14,16-17,21-24H,4,6-12H2,1-3H3 796.0;1492.0 2 87.0452:[C]([C])([C][O])[C][O];105.0692:[C]=1[C][C]C([C])([C])[C][C]1 338.24570956799994 CNP0165977 C20H34O4 87.0452:[C4H8O2-H]+;105.0692:[C8H10-H]+ UHFFFAOYSA LPKFXUXEIDWKHQ 11.506369924235042 87.0452_239.8;105.0692_163.8 2 16 1302 1302_CNP0165977 0.0008967010271531942 0.1707542099553802 InChI=1S/C20H34O4/c1-13(7-8-21)5-6-16-14(2)17(24)9-18-19(3,12-22)10-15(23)11-20(16,18)4/h7,15-18,21-24H,2,5-6,8-12H2,1,3-4H3 1044.0;1244.0 2 87.0452:[C]([C][C][C][O])[O];105.0692:[C]([C]C([C])=[C])[C][C]=[C] 338.245709568 CNP0293475 C20H34O4 87.0452:[C4H7O2]+;105.0692:[C8H11-2H]+ UHFFFAOYSA LCWHTWNKEOSQBZ 11.226752538580408 87.0452_239.8;105.0692_163.8 2 16 1302 1302_CNP0293475 0.0008944839820066652 0.1643279630993972 InChI=1S/C20H34O4/c1-15(2)20(23)12-10-18(3,22)9-5-6-16-7-8-17(21)19(4,11-13-20)24-14-16/h6,10,12,15,17,21-23H,5,7-9,11,13-14H2,1-4H3 1044.0;1520.0 2 87.0452:[C]([C])([C][O])O[C];91.0525:[C][C][C][C]([C])[C]=[C] 338.245709568 CNP0222855 C20H34O4 87.0452:[C4H7O2]+;91.0525:[C7H9-2H]+ UHFFFAOYSA NNWLEZMZGZVHIF 10.804239481814172 87.0452_239.8;91.0525_263.7 2 16 1302 1302_CNP0222855 0.0009289091398901974 0.140292590223509 InChI=1S/C20H34O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h6-10,14,18-19,21-22H,2-5,11-13,15-17H2,1H3,(H,23,24) 348.0 2 87.0452:[C][C][C]C(=O)[O] 338.245709568 CNP0049118 C20H34O4 87.0452:[C4H7O2]+ UHFFFAOYSA ZMZNVSWCIRFLBV 9.223961118424969 87.0452_239.8 1 16 1302 1302_CNP0049118 0.0008924641966234502 0.140292590223509 InChI=1S/C20H34O4/c1-13(12-17(21)22)8-10-19(3)14(2)9-11-20(4)15(18(23)24)6-5-7-16(19)20/h13-16H,5-12H2,1-4H3,(H,21,22)(H,23,24) 348.0 2 87.0452:[C]([C])[C]C(=O)[O] 338.245709568 CNP0099362 C20H34O4 87.0452:[C4H7O2]+ UHFFFAOYSA NDZGOTBFXVTQGP 9.223961118424969 87.0452_239.8 1 16 1302 1302_CNP0099362 0.0008698344602675802 0.140292590223509 InChI=1S/C20H34O4/c1-4-5-10-13-18(21)16(2)17(3)19(22)14-11-8-6-7-9-12-15-20(23)24/h4-15H2,1-3H3,(H,23,24) 348.0 2 87.0452:[C]([C])[C]C(=O)[O] 338.245709568 CNP0130513 C20H34O4 87.0452:[C4H7O2]+ UHFFFAOYSA WXCRFRCNZMIMRQ 9.223961118424969 87.0452_239.8 1 16 1302 1302_CNP0130513 0.0008708103537307231 0.140292590223509 InChI=1S/C20H34O4/c1-7-18(4,21)11-9-16-19(5,12-8-15(24-22)14(2)3)17-10-13-20(16,6)23-17/h7,15-17,21-22H,1-2,8-13H2,3-6H3 348.0 2 87.0452:C(=[C])([C])[C]O[O] 338.245709568 CNP0150171 C20H34O4 87.0452:[C4H7O2]+ UHFFFAOYSA CXDOBFGNJSVOKI 9.223961118424969 87.0452_239.8 1 16 1302 1302_CNP0150171 0.0008644814483184817 0.140292590223509 InChI=1S/C20H34O4/c1-16(11-12-19(23)20(3,4)24)7-5-9-18(15-22)10-6-8-17(2)13-14-21/h7,10,13,21-22,24H,5-6,8-9,11-12,14-15H2,1-4H3 348.0 2 87.0452:C([C])([C])([C]=O)[O] 338.24570956799994 CNP0152529 C20H34O4 87.0452:[C4H7O2]+ UHFFFAOYSA UGSDYVOGLODNLQ 9.223961118424969 87.0452_239.8 1 16 1302 1302_CNP0152529 0.0008757390319626831 0.140292590223509 InChI=1S/C20H34O4/c1-19(2)10-16(24)11-20(3)17(6-4-14(12-22)8-9-21)15(13-23)5-7-18(19)20/h5,8,16-18,21-24H,4,6-7,9-13H2,1-3H3 348.0 2 87.0452:[C]([C]=[C][C][O])[O] 338.24570956799994 CNP0167194 C20H34O4 87.0452:[C4H7O2]+ UHFFFAOYSA HSBZCMPCYVPQSX 9.223961118424969 87.0452_239.8 1 16 1302 1302_CNP0167194 0.0008633663791611343 0.140292590223509 InChI=1S/C20H34O4/c1-12(10-17(22)23)6-8-19(4)13(2)7-9-20(5)14(3)18(24)15(21)11-16(19)20/h12-16,21H,6-11H2,1-5H3,(H,22,23) 348.0 2 87.0452:[C]([C])[C]C(=O)[O] 338.245709568 CNP0186828 C20H34O4 87.0452:[C4H7O2]+ UHFFFAOYSA VIKGNLDIWKTBAU 9.223961118424969 87.0452_239.8 1 16 1302 1302_CNP0186828 0.0008702757729378416 0.140292590223509 InChI=1S/C20H34O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h6-9,11,15,18-19,21-22H,2-5,10,12-14,16-17H2,1H3,(H,23,24) 348.0 2 87.0452:[C][C][C]C(=O)[O] 338.245709568 CNP0210257 C20H34O4 87.0452:[C4H7O2]+ UHFFFAOYSA NKUPFHTVILUPKF 9.223961118424969 87.0452_239.8 1 16 1302 1302_CNP0210257 0.0008928562832986693 0.140292590223509 InChI=1S/C20H34O4/c1-16(2)7-4-11-19(20(23)24)12-6-9-17(3)8-5-10-18(15-22)13-14-21/h7-8,13,19,21-22H,4-6,9-12,14-15H2,1-3H3,(H,23,24) 348.0 2 87.0452:[C]([C]=[C][C][O])[O] 338.24570956799994 CNP0218214 C20H34O4 87.0452:[C4H7O2]+ UHFFFAOYSA VMPCSQZZXPUVEG 9.223961118424969 87.0452_239.8 1 16 1302 1302_CNP0218214 0.0008856679773416048 0.140292590223509 InChI=1S/C20H34O4/c1-15-6-10-20(24)12-17(14-23)4-3-5-18(20)19(15,2)9-7-16(13-22)8-11-21/h4,8,15,18,21-24H,3,5-7,9-14H2,1-2H3 348.0 2 87.0452:[C]([C]=[C][C][O])[O] 338.24570956799994 CNP0244269 C20H34O4 87.0452:[C4H7O2]+ UHFFFAOYSA ADNYYDOZAWMEEV 9.223961118424969 87.0452_239.8 1 16 1302 1302_CNP0244269 0.0008626955182774285 0.140292590223509 InChI=1S/C20H34O4/c1-15-6-10-20(14-24)17(13-23)4-3-5-18(20)19(15,2)9-7-16(12-22)8-11-21/h4,8,15,18,21-24H,3,5-7,9-14H2,1-2H3 348.0 2 87.0452:[C]([C]=[C][C][O])[O] 338.24570956799994 CNP0276368 C20H34O4 87.0452:[C4H7O2]+ UHFFFAOYSA KZBUOBLJHGAMHA 9.223961118424969 87.0452_239.8 1 16 1302 1302_CNP0276368 0.0008621608279800676 0.140292590223509 InChI=1S/C20H34O4/c1-17(7-4-11-20(16-24)12-13-21)6-3-9-19(15-23)10-5-8-18(2)14-22/h7-9,12,21-24H,3-6,10-11,13-16H2,1-2H3 348.0 2 87.0452:[C]([C]=[C][C][O])[O] 338.24570956799994 CNP0316380 C20H34O4 87.0452:[C4H7O2]+ UHFFFAOYSA WCGXSRNTWLXRGM 9.223961118424969 87.0452_239.8 1 16 1302 1302_CNP0316380 0.0008558147812241228 0.140292590223509 InChI=1S/C20H34O4/c1-23-19(21)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20(22)24-2/h3-4,7,9H,5-6,8,10-18H2,1-2H3 348.0 2 87.0452:[C]([C])C(=O)O[C] 338.24570956799994 CNP0317643 C20H34O4 87.0452:[C4H7O2]+ UHFFFAOYSA BJEPALDWQRJLJD 9.223961118424969 87.0452_239.8 1 16 1302 1302_CNP0317643 0.0008831024449927683 0.140292590223509 InChI=1S/C20H34O4/c1-15(2)7-9-18(23)16(3)6-5-12-20(4)19(24-20)10-8-17(14-22)11-13-21/h7,11,16,19,21-22H,5-6,8-10,12-14H2,1-4H3 348.0 2 87.0452:[C]([C]=[C][C][O])[O] 338.24570956799994 CNP0331926 C20H34O4 87.0452:[C4H7O2]+ UHFFFAOYSA HAEAVKBVZVAUFR 9.223961118424969 87.0452_239.8 1 16 1302 1302_CNP0331926 0.000899615515234212 0.140292590223509 InChI=1S/C20H34O4/c1-13(2)16(24-22)6-8-18(3)10-11-20(5)17(23-20)7-9-19(4,21)15-12-14(15)18/h14-17,21-22H,1,6-12H2,2-5H3 348.0 2 87.0452:C(=[C])([C])[C]O[O] 338.245709568 CNP0332528 C20H34O4 87.0452:[C4H7O2]+ UHFFFAOYSA PNSFHPGODPYTML 9.223961118424969 87.0452_239.8 1 16 1302 1302_CNP0332528 0.0008629499599735334 0.140292590223509 InChI=1S/C20H34O4/c1-13-5-8-20(4)14(2)18(24)16(23)11-17(20)19(13,3)9-6-15(12-22)7-10-21/h7,13-14,16-17,21-23H,5-6,8-12H2,1-4H3 348.0 2 87.0452:[C]([C]=[C][C][O])[O] 338.24570956799994 CNP0359554 C20H34O4 87.0452:[C4H7O2]+ UHFFFAOYSA HPEWMDSJFJEDHK 9.223961118424969 87.0452_239.8 1 16 1302 1302_CNP0359554 0.0008737062807060412 0.140292590223509 InChI=1S/C20H34O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h7-8,11,15,19,22H,2-6,9-10,12-14,16-17H2,1H3,(H,23,24) 348.0 2 87.0452:[C][C][C]C(=O)[O] 338.245709568 CNP0361549 C20H34O4 87.0452:[C4H7O2]+ UHFFFAOYSA RRTYEHFGQWNQKK 9.223961118424969 87.0452_239.8 1 16 1302 1302_CNP0361549 0.0008845836781568449 0.1245880279875697 InChI=1S/C20H34O4/c1-8-12(3)17(21)15(6)18(22)13(4)9-11(2)10-14(5)19-16(7)20(23)24-19/h9,12-17,19,21H,8,10H2,1-7H3 448.0 2 87.0452:[C]1([C])[C]OC1=O 338.245709568 CNP0124195 C20H34O4 87.0452:[C4H5O2+H]+H+ UHFFFAOYSA WOISDAHQBUYEAF 8.191417124366508 87.0452_239.8 1 16 1302 1302_CNP0124195 0.0008957945614188754 0.1245880279875697 InChI=1S/C20H34O4/c1-13(11-16(22)23)7-8-15-19(4)10-6-9-18(2,3)17(19)14(21)12-20(15,5)24/h11,14-15,17,21,24H,6-10,12H2,1-5H3,(H,22,23) 448.0 2 87.0452:[C]([C])=[C]C(=O)[O] 338.245709568 CNP0280487 C20H34O4 87.0452:[C4H5O2+H]+H+ UHFFFAOYSA SJCQJLXYLFQJRA 8.191417124366508 87.0452_239.8 1 16 1302 1302_CNP0280487 0.0008575696325656782 0.1012862834695992 InChI=1S/C20H34O4/c1-7-18(4,21)13-9-15-19(5,12-8-11-17(2,3)24-22)16-10-14-20(15,6)23-16/h7-8,11,15-16,21-22H,1,9-10,12-14H2,2-6H3 696.0 2 87.0452:[C](=[C])[C]([C])O[O] 338.245709568 CNP0146227 C20H34O4 87.0452:[C4H6O2]+H+ UHFFFAOYSA MMDGRRLDAOVYIQ 6.6593733786290725 87.0452_239.8 1 16 1302 1302_CNP0146227 0.0008422225013477513 0.1012862834695992 InChI=1S/C20H34O4/c1-13-5-7-16-15(19(2,3)24)9-10-20(16,4)18(23)11-14(12-21)6-8-17(13)22/h11,15-18,21-24H,1,5-10,12H2,2-4H3 696.0 2 87.0452:[C](=[C][C][O])[C][O] 338.24570956799994 CNP0188883 C20H34O4 87.0452:[C4H6O2]+H+ UHFFFAOYSA PFJPEXVARUSMJU 6.6593733786290725 87.0452_239.8 1 16 1302 1302_CNP0188883 0.0008248718923984237 0.1012862834695992 InChI=1S/C20H34O4/c1-6-17(2,23)12-8-15-18(3)10-7-11-19(4,16(21)22)14(18)9-13-20(15,5)24/h6,14-15,23-24H,1,7-13H2,2-5H3,(H,21,22) 696.0 2 87.0452:[C]([C])([C])C(=O)[O] 338.245709568 CNP0251698 C20H34O4 87.0452:[C4H6O2]+H+ UHFFFAOYSA ASUQJVFQUSIITP 6.6593733786290725 87.0452_239.8 1 16 1302 1302_CNP0251698 0.0008346739099817109 0.1012862834695992 InChI=1S/C20H34O4/c1-15(2)8-10-19(23)17(4)9-11-20(24)18(14-22)7-5-6-16(3)12-13-21/h7-9,12,19-24H,5-6,10-11,13-14H2,1-4H3 696.0 2 87.0452:C(=[C])([C][O])[C][O] 338.245709568 CNP0284872 C20H34O4 87.0452:[C4H6O2]+H+ UHFFFAOYSA PEQQTISYMVHJBM 6.6593733786290725 87.0452_239.8 1 16 1302 1302_CNP0284872 0.0008202654761740641 0.1012862834695992 InChI=1S/C20H34O4/c1-14(9-13-21)6-7-16-18(2)10-5-11-19(3,17(22)23)15(18)8-12-20(16,4)24/h9,15-16,21,24H,5-8,10-13H2,1-4H3,(H,22,23) 696.0 2 87.0452:[C]([C])([C])C(=O)[O] 338.245709568 CNP0348564 C20H34O4 87.0452:[C4H6O2]+H+ UHFFFAOYSA GFYNKSLVMQVEBT 6.6593733786290725 87.0452_239.8 1 16 1302 1302_CNP0348564 0.0008415843776175615 0.1004757709510393 InChI=1S/C20H34O4/c1-15(2)12-19(21)23-11-10-17(5)8-7-9-18(6)14-24-20(22)13-16(3)4/h9-10,15-16H,7-8,11-14H2,1-6H3 708.0 2 87.0452:[C]([C])[C]C(=O)[O] 338.245709568 CNP0103326 C20H34O4 87.0452:[C4H6O2]+H+ UHFFFAOYSA JEJKMYCLMRJPPT 6.606083779048066 87.0452_239.8 1 16 1302 1302_CNP0103326 0.0008436401640901784 0.1004757709510393 InChI=1S/C20H34O4/c1-15(2)7-9-18(22)16(3)6-5-12-20(4)19(23)10-8-17(11-13-21)14-24-20/h7,11,16,19,21,23H,5-6,8-10,12-14H2,1-4H3 708.0 2 87.0452:[C]([C]=[C][C][O])[O] 338.24570956799994 CNP0119300 C20H34O4 87.0452:[C4H6O2]+H+ UHFFFAOYSA XRDHAXIOHKTIGF 6.606083779048066 87.0452_239.8 1 16 1302 1302_CNP0119300 0.0008715867728946229 0.1004757709510393 InChI=1S/C20H34O4/c1-14-4-5-15-17(2,12-21)16(22)6-7-18(15,3)20(14)9-8-19(24-20)10-11-23-13-19/h14-16,21-22H,4-13H2,1-3H3 708.0 2 87.0452:[C]1[C][C]([C]O1)[O] 338.245709568 CNP0416563 C20H34O4 87.0452:[C4H6O2]+H+ UHFFFAOYSA UMRJYIFXXDLEKW 6.606083779048066 87.0452_239.8 1 16 1302 1302_CNP0416563 0.0008313445183453351 0.0950928440424614 InChI=1S/C20H34O4/c1-11(2)13-8-17(23)19(3)9-14-12(10-21)7-16(22)18(14)20(4,24)6-5-15(13)19/h5,11-14,16-18,21-24H,6-10H2,1-4H3 796.0 2 87.0452:[C]([C][C][O])[C][O] 338.245709568 CNP0073228 C20H34O4 87.0452:[C4H8O2-H]+ UHFFFAOYSA KRGUNUMKPQQOQA 6.252166951160416 87.0452_239.8 1 16 1302 1302_CNP0073228 0.0008206258383664851 0.0950928440424614 InChI=1S/C20H34O4/c1-12(2)20(24)8-7-18(3)10-14-13(11-21)9-15(22)17(14)19(4,23)6-5-16(18)20/h5,12-15,17,21-24H,6-11H2,1-4H3 796.0 2 87.0452:[C]([C][C][O])[C][O] 338.245709568 CNP0073229 C20H34O4 87.0452:[C4H8O2-H]+ UHFFFAOYSA NYVUJKBYRUEZKI 6.252166951160416 87.0452_239.8 1 16 1302 1302_CNP0073229 0.000820980065549069 0.0950928440424614 InChI=1S/C20H34O4/c1-17(2)13-6-10-20(24)12-18(3,16(23)11-21)8-5-14(20)19(13,4)9-7-15(17)22/h13-14,16,21,23-24H,5-12H2,1-4H3 796.0 2 87.0452:[C]([C][O])([C][C])[O] 338.245709568 CNP0202914 C20H34O4 87.0452:[C4H8O2-H]+ UHFFFAOYSA SQNSRNLUJZKCEY 6.252166951160416 87.0452_239.8 1 16 1302 1302_CNP0202914 0.0008218670479374555 0.0950928440424614 InChI=1S/C20H34O4/c1-17-6-2-7-19(11-21,12-22)16(17)5-8-18-9-14(3-4-15(17)18)20(24,10-18)13-23/h14-16,21-24H,2-13H2,1H3 796.0 2 87.0452:[C]([C])([C][O])[C][O] 338.245709568 CNP0293493 C20H34O4 87.0452:[C4H8O2-H]+ UHFFFAOYSA OSDMCLGYBVZLJQ 6.252166951160416 87.0452_239.8 1 16 1302 1302_CNP0293493 0.0008031043455858355 0.0950928440424614 InChI=1S/C20H34O4/c1-18(17(23)12-21)9-10-20(3)14(11-18)6-7-16(22)15(20)5-4-8-19(2)13-24-19/h14-15,17,21,23H,4-13H2,1-3H3 796.0 2 87.0452:[C]([C][O])([C][C])[O] 338.24570956799994 CNP0313422 C20H34O4 87.0452:[C4H8O2-H]+ UHFFFAOYSA OTPRPHMFFCMDFE 6.252166951160416 87.0452_239.8 1 16 1302 1302_CNP0313422 0.0008248750469656738 0.0950928440424614 InChI=1S/C20H34O4/c1-17-7-6-16(23)18(2,11-21)14(17)5-8-19-9-13(3-4-15(17)19)20(24,10-19)12-22/h13-16,21-24H,3-12H2,1-2H3 796.0 2 87.0452:[C]([C])([C][O])[C][O] 338.245709568 CNP0320175 C20H34O4 87.0452:[C4H8O2-H]+ UHFFFAOYSA NOYMQHDGCKKLAF 6.252166951160416 87.0452_239.8 1 16 1302 1302_CNP0320175 0.0008031248579924533 0.0950928440424614 InChI=1S/C20H34O4/c1-17(11-21)15-4-3-13-9-14-10-19(13,7-8-20(14,24)12-22)18(15,2)6-5-16(17)23/h13-16,21-24H,3-12H2,1-2H3 796.0 2 87.0452:[C]([C])([C][O])[C][O] 338.245709568 CNP0327159 C20H34O4 87.0452:[C4H8O2-H]+ UHFFFAOYSA NOFOAYPPHIUXJR 6.252166951160416 87.0452_239.8 1 16 1302 1302_CNP0327159 0.0008031248579924533 0.0950928440424614 InChI=1S/C20H34O4/c1-17(11-21)9-15(23)10-18(2)16(17)4-3-13-7-14-8-19(13,18)5-6-20(14,24)12-22/h13-16,21-24H,3-12H2,1-2H3 796.0 2 87.0452:[C]([C])[C]([C][O])[O] 338.245709568 CNP0339273 C20H34O4 87.0452:[C4H8O2-H]+ UHFFFAOYSA OAKHNFTWNASSDJ 6.252166951160416 87.0452_239.8 1 16 1302 1302_CNP0339273 0.0008033375032045 0.0944264448364747 InChI=1S/C20H34O4/c1-17(2)13-6-10-19(4)14(18(13,3)9-8-15(17)22)7-11-20(5,24-19)16(23)12-21/h13-14,16,21,23H,6-12H2,1-5H3 808.0 2 87.0452:[C]([C][O])([C][C])[O] 338.245709568 CNP0334186 C20H34O4 87.0452:[C4H8O2-H]+ UHFFFAOYSA KJWQGIIGURZVRO 6.208352517656995 87.0452_239.8 1 16 1302 1302_CNP0334186 0.0008354379950412703 0.0896340313824152 InChI=1S/C18H31N3O3/c1-2-17(23)16-8-5-7-15-13-18(24)19-9-3-4-10-20(14-22)11-6-12-21(15)16/h5,8,14-17,23H,2-4,6-7,9-13H2,1H3,(H,19,24)/p+1 1213.0 2 91.0525:[C]([C])[C][C][C]=[C][C] 338.24381830409 CNP0028711 C18H32N3O3+ 91.0525:[C7H9-2H]+ UHFFFAOYSA TYRJPNHABXLXHV 5.893260784777618 91.0525_263.7 1 16 1302 1302_CNP0028711 0.0008137446470591876 0.0870782111636966 InChI=1S/C20H34O4/c1-16(10-11-21)6-5-9-19(15-23)13-20(24)12-17(2)7-4-8-18(3)14-22/h8-10,12,20-24H,4-7,11,13-15H2,1-3H3 960.0 2 87.0452:[C]([C][C][O])[C][O] 338.24570956799994 CNP0124701 C20H34O4 87.0452:[C4H7O2]+ UHFFFAOYSA SVQWIGUHDMWKTK 5.725220646053353 87.0452_239.8 1 16 1302 1302_CNP0124701 0.0008061347765157959 0.0837120050095376 InChI=1S/C20H34O4/c1-17(2)14-6-5-11-9-12-15(22)20(11,8-7-19(12,4)24)18(14,3)10-13(21)16(17)23/h11-16,21-24H,5-10H2,1-4H3 1044.0 2 87.0452:[C]([C][O])([C][C])[O] 338.24570956799994 CNP0100342 C20H34O4 87.0452:[C4H7O2]+ UHFFFAOYSA PLILJVFREJTXNY 5.503899230338537 87.0452_239.8 1 16 1302 1302_CNP0100342 0.0007924947656203285 0.0837120050095376 InChI=1S/C20H34O4/c1-17(2)14-6-7-19-8-12(20(24,10-19)11-21)4-5-15(19)18(14,3)9-13(22)16(17)23/h12-16,21-24H,4-11H2,1-3H3 1044.0 2 87.0452:[C]([C][O])([C][C])[O] 338.245709568 CNP0330349 C20H34O4 87.0452:[C4H7O2]+ UHFFFAOYSA NESNZFKXFINLSW 5.503899230338537 87.0452_239.8 1 16 1302 1302_CNP0330349 0.0007919203471690345 0.0837120050095376 InChI=1S/C20H34O4/c1-17(11-21)9-13(22)10-18(2)15(17)5-4-12-8-14-16(23)20(12,18)7-6-19(14,3)24/h12-16,21-24H,4-11H2,1-3H3 1044.0 2 87.0452:[C]([C][C][C][O])[O] 338.24570956799994 CNP0339119 C20H34O4 87.0452:[C4H7O2]+ UHFFFAOYSA AKJUXPHPVJRSGJ 5.503899230338537 87.0452_239.8 1 16 1302 1302_CNP0339119 0.0007928336805753067 0.0837120050095376 InChI=1S/C20H34O4/c1-16(12-21)10-14(22)11-17(2)15(16)4-5-20(24)9-13-8-19(17,20)7-6-18(13,3)23/h13-15,21-24H,4-12H2,1-3H3 1044.0 2 87.0452:[C]([C][C][C][O])[O] 338.24570956799994 CNP0340008 C20H34O4 87.0452:[C4H7O2]+ UHFFFAOYSA FOCVEWGELGYRTJ 5.503899230338537 87.0452_239.8 1 16 1302 1302_CNP0340008 0.0007923414175227199 0.0837120050095376 InChI=1S/C20H34O4/c1-11(2)13-6-8-19(4,22)17-15-10-12(3)14(21)7-9-20(5,23)18(24-15)16(13)17/h11,13-18,21-23H,3,6-10H2,1-2,4-5H3 1044.0 2 87.0452:[C]([C][C][O])[C][O] 338.245709568 CNP0355392 C20H34O4 87.0452:[C4H7O2]+ UHFFFAOYSA XPMBJRFVQLGBQM 5.503899230338537 87.0452_239.8 1 16 1302 1302_CNP0355392 0.0008371721624651809 0.0837120050095376 InChI=1S/C20H34O4/c1-17(2)7-13(22)8-18(3)15-5-4-12-6-19(15,9-14(23)16(17)18)10-20(12,24)11-21/h12-16,21-24H,4-11H2,1-3H3 1044.0 2 87.0452:[C]([C])[C]([C][O])[O] 338.245709568 CNP0367682 C20H34O4 87.0452:[C4H7O2]+ UHFFFAOYSA KNCLQQIOJPEOIX 5.503899230338537 87.0452_239.8 1 16 1302 1302_CNP0367682 0.000792049863023101 0.0837120050095376 InChI=1S/C20H34O4/c1-17(11-21)8-14(23)9-18(2)15(17)5-6-19-7-13(3-4-16(18)19)20(24,10-19)12-22/h13-16,21-24H,3-12H2,1-2H3 1044.0 2 87.0452:[C]([C][C][C][O])[O] 338.245709568 CNP0424045 C20H34O4 87.0452:[C4H7O2]+ UHFFFAOYSA COMXNNJQOALRDW 5.503899230338537 87.0452_239.8 1 16 1302 1302_CNP0424045 0.0007922416954243479 0.0801893599079 InChI=1S/C20H34O4/c1-7-18(4)11-8-15-19(5,12-10-16(21)22)14(17(2,3)23)9-13-20(15,6)24-18/h7,14-15,23H,1,8-13H2,2-6H3,(H,21,22) 1144.0 2 87.0452:[C]([C]C(=O)[O])[C] 338.24570956799994 CNP0183641 C20H34O4 87.0452:[C4H5O2+H]+H+ UHFFFAOYSA VOTOTJDYOUBLLO 5.2722922623600486 87.0452_239.8 1 16 1302 1302_CNP0183641 0.000835275111925628 0.0731251109038609 InChI=1S/C20H34O4/c1-17(2)9-13(22)10-18(3)14(17)6-7-19-8-12(4-5-15(18)19)20(24,11-21)16(19)23/h12-16,21-24H,4-11H2,1-3H3 1392.0 2 87.0452:[C]([C])[C]([C][O])[O] 338.245709568 CNP0246172 C20H34O4 87.0452:[C4H7O2]+ UHFFFAOYSA PUEDXDXTWYRMDP 4.807831822643902 87.0452_239.8 1 16 1302 1302_CNP0246172 0.0007821730185465331 0.0728306922102046 InChI=1S/C20H34O4/c1-18(2)8-5-9-19(3)11-6-7-12-16(22)24-17(23)20(12,4)13(11)10-14(21)15(18)19/h11-17,21-23H,5-10H2,1-4H3 1404.0 2 87.0452:[C]([C])[C][C]([O])[O] 338.245709568 CNP0018504 C20H34O4 87.0452:[C4H7O2]+ UHFFFAOYSA ALAQIMOMIAOHGE 4.788474374196359 87.0452_239.8 1 16 1302 1302_CNP0018504 0.0007967590628266299 0.0707791970428943 InChI=1S/C20H34O4/c1-13(2)18(22)10-8-17(5)12-19(23)14(3)15(21)6-7-16(19,4)9-11-20(17,18)24/h13,15,21-24H,3,6-12H2,1-2,4-5H3 1492.0 2 87.0452:C(=[C])([C][O])[C][O] 338.245709568 CNP0017769 C20H34O4 87.0452:[C4H5O2+H]+H+ UHFFFAOYSA ZABAWBAJZCMNQM 4.653592612958935 87.0452_239.8 1 16 1302 1302_CNP0017769 0.0007890189462715013 0.0 InChI=1S/C20H34O4/c1-13(2)18(22)10-8-16(4)12-19(23)14(3)6-7-15(21)17(19,5)9-11-20(16,18)24/h13,15,21-24H,3,6-12H2,1-2,4-5H3 2 338.245709568 CNP0173583 C20H34O4 UHFFFAOYSA UWQAXILRVTVBNS 0.0 0 16 1302 1302_CNP0173583 0.0007209006761841224 0.0 InChI=1S/C20H34O4/c1-17(12-13-21)6-3-8-19(15-23)10-5-11-20(16-24)9-4-7-18(2)14-22/h7-8,11-12,21-24H,3-6,9-10,13-16H2,1-2H3 2 338.24570956799994 CNP0244623 C20H34O4 UHFFFAOYSA CKPXZUFMUYWXAT 0.0 0 16 1302 1302_CNP0244623 0.0007192200487546487 1.0 InChI=1S/C16H25NO4/c1-2-3-4-5-6-7-8-9-13(18)12-15(19)17-14-10-11-21-16(14)20/h7-8,14H,2-6,9-12H2,1H3,(H,17,19) 348.0;908.0;796.0;808.0;708.0;1244.0;1156.0;896.0;808.0;961.0;448.0;908.0 2 57.0695:[C]([C])[C][C];67.0543:[C]([C])[C][C]=[C];94.0351:[C]([C])[C]=[C][C][C]=O;111.0432:[C](=[C])[C]C([C][C][O])=O;122.0319:[C]1[C][C](C(=O)O1)N=[C][C];150.0269:[C]1[C][C](C(=O)O1)N=[C][C][C]=O;151.0269:[C]1[C][C](C(=O)O1)N=[C][C][C]=O;167.0701:[C]1[C][C](C(=O)O1)N=[C][C]C([C])=O;168.0356:C([C])([C]C(=N[C]C(=O)O[C])[O])=O;181.048:[C](=[C])[C]C([C]C(=N[C]C(=O)[O])[O])=O;205.0854:[C]([C])=[C][C]C([C][C]=N[C]1[C][C]OC1=O)=O;223.0966:[C]([C])=[C][C]C([C]C(=N[C]1[C][C]OC1=O)[O])=O 295.17835828 CNP0436482 C16H25NO4 57.0695:[C4H9]+;67.0543:[C5H8-H]+;94.0351:[C6H8O-2H]+;111.0432:[C6H7O2]+;122.0319:[C6H6NO2-2H]+;150.0269:[C7H6NO3-2H]+;151.0269:[C7H6NO3-H]+;167.0701:[C8H8NO3]+H+;168.0356:[C7H8NO4-2H]+;181.048:[C8H8NO4-H]+;205.0854:[C11H12NO3-H]+;223.0966:[C11H14NO4-H]+ UHFFFAOYSA ZDXGBZAVJULFIE 38.83506712943587 57.0695_27.9;67.0543_2.2;94.0351_2.2;111.0432_7.9;122.0319_12.6;150.0269_78.9;151.0269_5.2;167.0701_4.8;168.0356_2.7;181.048_3.4;205.0854_9.5;223.0966_6.8 12 29 1031 1031_CNP0436482 1.0 0.875226392811933 InChI=1S/C16H25NO4/c1-12(2)17-10-14(18)11-21-15-7-4-13(5-8-15)6-9-16(19)20-3/h4-5,7-8,12,14,17-18H,6,9-11H2,1-3H3 1572.0;1572.0;708.0;708.0;908.0;808.0;1324.0;808.0;1784.0;1684.0;1784.0;920.0;665.0;348.0 2 65.0384:[c][c][c][c][c];67.0543:[C][C]c([c])[c];91.0544:[c]1[c]c([c][c][c]1)[C];93.0338:[c]1[c][c][c][c]c1[O];93.0707:[c]1[c]c([c][c][c]1)[C];94.0351:[c]1[c][c][c][c]c1[O];111.0432:[C]([C][c][c])C(=O)O[C];119.0856:[C]([C])[N][C][C]([C][O])[O];121.0286:[c][c]c([c])[C][C]C(=O)[O];122.0319:[c][c]c([c])[C][C]C(=O)[O];151.0269:[c]([c][c][C][C]C(=O)O[C])[c][O];167.0701:[c]1[c]c([c][c]c1[O])[C][C]C(=O)[O];205.0854:[c]1[c]c([c][c]c1O[C][C]([C])[O])[C][C][C]=O;223.0966:[c]1[c]c([c][c]c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nChI=1S/C16H25NO4/c1-9-7-10(2)13(11(3)16(4,20)8-9)14-12(18)5-6-17(21)15(14)19/h5-6,9-11,13,18,20-21H,7-8H2,1-4H3 696.0;1856.0;1156.0;1813.0;1856.0;1713.0;1506.0;918.0;1244.0;1144.0;696.0;1118.0;1144.0 2 57.0695:[C]([C])([C])[C];65.0384:[C]([C])([C])[C][c];67.0543:[C]([C])[C][C][C];93.0338:[C]([C])([C])[C][c]c=O;93.0707:[C]([C])[C][C]([C])[C][c];94.0351:[C]([C])([C])[C][c]c=O;111.0432:[c][c]c(c([C])c=O)[O];122.0319:[c]1[c]c(c([C])c(n1)=O)[O];150.0269:[c]1[c]c(c([C][C])c(n1[O])=O)[O];151.0269:[c]1[c]c(c([C][C])c(n1[O])=O)[O];167.0701:[c]1[c]c(c([C][C][C])c(n1[O])=O)[O];205.0854:[c]1[c]c(c([C][C]([C])C([C])([C])[O])c(n1)=O)[O];223.0966:[c]1[c]c(c([C]([C])[C]([C])[C]([C])[O])c(n1[O])=O)[O] 295.17835828 CNP0230126 C16H25NO4 57.0695:[C4H8]+H+;65.0384:[C5H7-2H]+;67.0543:[C5H8-H]+;93.0338:[C6H7O-2H]+;93.0707:[C7H11-2H]+;94.0351:[C6H7O-H]+;111.0432:[C6H4O2+2H]+H+;122.0319:[C6H3NO2]+H+;150.0269:[C7H6NO3-2H]+;151.0269:[C7H6NO3-H]+;167.0701:[C8H9NO3]+;205.0854:[C11H13NO3-2H]+;223.0966:[C11H14NO4-H]+ UHFFFAOYSA JVLHJPCKGYNVAQ 31.255765740586597 57.0695_27.9;65.0384_5.8;67.0543_2.2;93.0338_18.4;93.0707_3.3;94.0351_2.2;111.0432_7.9;122.0319_12.6;150.0269_78.9;151.0269_5.2;167.0701_4.8;205.0854_9.5;223.0966_6.8 13 29 1031 1031_CNP0230126 0.8567157447383538 0.479604146493401 InChI=1S/C16H25NO4/c1-5-6-7-8-9-10(2)14(19)12-15(20)13(11(3)18)17(4)16(12)21/h5-6,10-11,13,18-19H,7-9H2,1-4H3 448.0;796.0;1201.0;696.0;753.0;1158.0;1213.0;1001.0;853.0;1172.0 2 57.0695:[C]([C])=[C][C];67.0543:[C](=[C])[C][C][C];94.0351:[C]([C])[C]([C]=O)[N][C];111.0432:[C]([C])([C])C(=[C][C]=O)[O];119.0856:[C]([C])=[C][C][C][C][C]([C])[C];151.0269:[C]([C])[C]([C])C(=C([C]=O)[C]=O)[O];167.0701:[C]([C])C(=C1C([C]N([C])C1=O)=O)[O];168.0356:[C]([C])([C]1C(C(=[C][O])C([N]1)=O)=O)[O];181.048:[C]([C])C(=C(C([C][C]([C])[O])=O)[C]=O)[O];223.0966:[C]([C])[C]([C])C(=C1C([C]([C]([C])[O])[N]C1=O)=O)[O] 295.17835828 CNP0295563 C16H25NO4 57.0695:[C4H7+H]+H+;67.0543:[C5H8-H]+;94.0351:[C5H6NO-2H]+;111.0432:[C6H7O2]+;119.0856:[C9H13-2H]+;151.0269:[C8H9O3-2H]+;167.0701:[C8H9NO3]+;168.0356:[C7H7NO4-H]+;181.048:[C9H11O4-2H]+;223.0966:[C11H15NO4-2H]+ UHFFFAOYSA DRDBTDHUTFJYHV 18.625459224627026 57.0695_27.9;67.0543_2.2;94.0351_2.2;111.0432_7.9;119.0856_2.5;151.0269_5.2;167.0701_4.8;168.0356_2.7;181.048_3.4;223.0966_6.8 10 29 1031 1031_CNP0295563 0.6879156632714152 0.4718319747652881 InChI=1S/C16H25NO4/c1-13-10-11-14(21-20-13)8-6-4-5-7-9-15(18)17-12-16(2,3)19/h6-11,13-14,19H,4-5,12H2,1-3H3,(H,17,18) 765.0;1056.0;960.0;1256.0;1113.0;1042.0;1056.0;942.0;696.0;853.0;1056.0;896.0 2 57.0695:[C]([C])([C])[C];65.0384:[C](=[C])[C][C]=[C];67.0543:[C]([C][C])[C]=[C];91.0544:[C][C][C]=[C][C][C]=[C];93.0338:[C]([C])=[C][C]([C]=[C])[O];93.0707:[C][C][C]=[C][C][C]=[C];94.0351:[C]([C])=[C][C]([C]=[C])[O];111.0432:[C](=[C])[C]1[C]=[C][C]OO1;119.0856:[C]([C][C]=[C][C][C]=[C])[C]=[C];122.0319:[C]([C])=[C][C]1[C]=[C][C]OO1;167.0701:[C]([C][C]=[C][C]O[O])[C]=[C]C(=[N])[O];205.0854:[C]([C][C]=[C][C]1[C]=[C][C]OO1)[C]=[C]C(=[N])[O] 295.17835828 CNP0128645 C16H25NO4 57.0695:[C4H7+H]+H+;65.0384:[C5H5]+;67.0543:[C5H7]+;91.0544:[C7H9-2H]+;93.0338:[C6H7O-2H]+;93.0707:[C7H9]+;94.0351:[C6H7O-H]+;111.0432:[C6H6O2]+H+;119.0856:[C9H11]+;122.0319:[C7H8O2-2H]+;167.0701:[C8H10NO3-H]+;205.0854:[C11H13NO3-2H]+ UHFFFAOYSA UVKRYXUFGIPFLZ 18.32362641382425 57.0695_27.9;65.0384_5.8;67.0543_2.2;91.0544_3.7;93.0338_18.4;93.0707_3.3;94.0351_2.2;111.0432_7.9;119.0856_2.5;122.0319_12.6;167.0701_4.8;205.0854_9.5 12 29 1031 1031_CNP0128645 0.6786376195984044 0.4407467322529033 InChI=1S/C16H25NO4/c1-7-20-15(18)13-10(5)17-11(6)14(12(13)9(3)4)16(19)21-8-2/h9,12,17H,7-8H2,1-6H3 696.0;1408.0;1772.0;1201.0;1520.0;753.0;908.0;708.0 2 57.0695:[C]([C])([C])[C];67.0543:[C]([C])([C])[C][C];93.0707:[C]([C])([C])[C][C]=[C][C];94.0351:[C]([C])([C])[C][C][C]=O;111.0432:[C]([C])OC([C]=[C][C])=O;181.048:[C]([C])OC([C][C][C]C(=O)O[C][C])=O;205.0854:[C]([C])OC(C1=C([C])[N]C([C])=C([C]1)[C]=O)=O;223.0966:[C]([C])OC(C1=C([C])[N]C([C])=C([C]1)C(=O)[O])=O 295.17835828 CNP0211975 C16H25NO4 57.0695:[C4H8]+H+;67.0543:[C5H8-H]+;93.0707:[C7H11-2H]+;94.0351:[C6H8O-2H]+;111.0432:[C6H8O2-H]+;181.048:[C9H11O4-2H]+;205.0854:[C11H13NO3-2H]+;223.0966:[C11H13NO4]+ UHFFFAOYSA WCAAIKAJAUMTSL 17.116428934120997 57.0695_27.9;67.0543_2.2;93.0707_3.3;94.0351_2.2;111.0432_7.9;181.048_3.4;205.0854_9.5;223.0966_6.8 8 29 1031 1031_CNP0211975 0.6743428598557257 0.3961861499482574 InChI=1S/C17H21N5/c1-13(2)8-9-22-12-21-15-16(19-11-20-17(15)22)18-10-14-6-4-3-5-7-14/h3-7,11-13H,8-10H2,1-2H3,(H,18,19,20) 348.0;1224.0;1324.0;305.0;2652.0;1530.0;405.0;1573.0;405.0 2 57.0695:[C]([C])([C])[C];65.0384:[c]([c][c][c])[c];67.0543:[c]([c][c][c])[c];91.0544:[c]1[c][c][c]c([c]1)[C];93.0338:c1([c]n[c]n1)n[c];93.0707:[c]1[c][c][c]c([c]1)[C];94.0351:c1([c]n[c]n1[C])[n];167.0701:[c]1[c][c][c]c([c]1)[C][N][c][c][c]n[c];223.0966:[c]1[c][c][c]c([c]1)[C][N]c2c3c(n[c]n2)n[c]n3 295.179695672 CNP0378278 C17H21N5 57.0695:[C4H9]+;65.0384:[C5H5]+;67.0543:[C5H5+H]+H+;91.0544:[C7H7]+;93.0338:[C4H2N3]+H+;93.0707:[C7H7+H]+H+;94.0351:[C4H3N3]+H+;167.0701:[C11H9N2-2H]+;223.0966:[C12H10N5-H]+ UHFFFAOYSA IJQIMTZJTGJCAI 15.385915728993323 57.0695_27.9;65.0384_5.8;67.0543_2.2;91.0544_3.7;93.0338_18.4;93.0707_3.3;94.0351_2.2;167.0701_4.8;223.0966_6.8 9 29 1031 1031_CNP0378278 0.6378206153148491 0.3679362136251033 InChI=1S/C16H25NO4/c1-13(18)8-4-5-9-14(19)10-6-7-11-15(20)17-12-16(2,3)21/h4-5,7-9,11,13,18,21H,6,10,12H2,1-3H3,(H,17,20) 765.0;1072.0;972.0;796.0;696.0;696.0;853.0;896.0 2 57.0695:[C]([C])([C])[C];65.0384:[C][C]=[C][C][C];67.0543:[C][C]=[C][C][C];93.0338:[C]([C]=[C])=[C]C([C])=O;94.0351:[C]([C]=[C])=[C]C([C])=O;111.0432:[C]([C]=[C][C][O])=[C][C]=O;122.0319:[C]([C]=[C][C][O])=[C]C([C])=O;205.0854:[C]([C]=[C][C][O])=[C]C([C][C][C]=[C]C(=[N])[O])=O 295.17835828 CNP0187183 C16H25NO4 57.0695:[C4H7+H]+H+;65.0384:[C5H6-H]+;67.0543:[C5H6]+H+;93.0338:[C6H6O-H]+;94.0351:[C6H6O]+;111.0432:[C6H6O2]+H+;122.0319:[C7H8O2-2H]+;205.0854:[C11H13NO3-2H]+ UHFFFAOYSA VCHWCXNWUODMHE 14.288827555481344 57.0695_27.9;65.0384_5.8;67.0543_2.2;93.0338_18.4;94.0351_2.2;111.0432_7.9;122.0319_12.6;205.0854_9.5 8 29 1031 1031_CNP0187183 0.6344856401594329 0.3175857188080447 InChI=1S/C16H25NO4/c1-13(18)8-4-5-9-14(19)10-6-7-11-15(20)17-12-16(2,3)21/h4-5,7-9,11,14,19,21H,6,10,12H2,1-3H3,(H,17,20) 765.0;1455.0;1355.0;448.0;696.0;853.0;896.0 2 57.0695:[C]([C])([C])[C];65.0384:[C][C]=[C][C][C];67.0543:[C][C]=[C][C][C];94.0351:[C]([C]=[C]C([C])=O)=[C];111.0432:[C]([C]=[C][C]=O)=[C][C][O];122.0319:[C]([C]=[C][C]=O)=[C][C]([C])[O];205.0854:[C]([C]=[C][C]=O)=[C][C]([C][C][C]=[C]C(=[N])[O])[O] 295.17835828 CNP0251143 C16H25NO4 57.0695:[C4H7+H]+H+;65.0384:[C5H6-H]+;67.0543:[C5H6]+H+;94.0351:[C6H7O-H]+;111.0432:[C6H6O2]+H+;122.0319:[C7H8O2-2H]+;205.0854:[C11H13NO3-2H]+ UHFFFAOYSA VCRNTFWOWYDPLY 12.333462709260562 57.0695_27.9;65.0384_5.8;67.0543_2.2;94.0351_2.2;111.0432_7.9;122.0319_12.6;205.0854_9.5 7 29 1031 1031_CNP0251143 0.6097421754904379 0.2898378582295928 InChI=1S/C16H25NO4/c1-3-11(18)10-5-6-12-14-13-9(2)15(19)21-16(13,20-12)7-4-8-17(10)14/h9-14,18H,3-8H2,1-2H3 1213.0;1549.0;1113.0;1001.0;1361.0;1101.0 2 57.0695:[C]([C])[C][C];67.0543:[C]([C])[C][C][C];111.0432:[C]1([C])[C]([C])[C]OC1=O;151.0269:[C]1([C])[C]2[C][C]([C])O[C]2OC1=O;167.0701:[C]1([C])[C]2[C][C]([C])OC2([C])OC1=O;223.0966:[C]1[C][C]([C][O])[N][C]2[C]1O[C]3[C]2[C]([C])C(=O)O3 295.17835828 CNP0368003 C16H25NO4 57.0695:[C4H6+2H]+H+;67.0543:[C5H8-H]+;111.0432:[C6H6O2]+H+;151.0269:[C8H9O3-2H]+;167.0701:[C9H11O3]+;223.0966:[C11H14NO4-H]+ UHFFFAOYSA PJKJIJIZWMVHLU 11.255872680998152 57.0695_27.9;67.0543_2.2;111.0432_7.9;151.0269_5.2;167.0701_4.8;223.0966_6.8 6 29 1031 1031_CNP0368003 0.5950496647875656 0.2447375962001087 InChI=1S/C16H25NO4/c1-5-10(3)16(19)20-12-7-11-8-14(21-15(18)6-2)13(9-12)17(11)4/h5,11-14H,6-9H2,1-4H3 448.0;1303.0;1103.0;1639.0;796.0;853.0 2 57.0695:[C]([C])=[C][C];65.0384:[C]([C])=C([C])[C];67.0543:[C]([C])=C([C])[C];94.0351:[C]([C])=C([C])[C]O[C];111.0432:[C]([C])=C([C])C(=O)O[C];223.0966:[C]([C])C(=O)O[C]1[C][C]2[C][C]([C][C]1[N]2)O[C]=O 295.17835828 CNP0165784 C16H25NO4 57.0695:[C4H7+H]+H+;65.0384:[C5H7-2H]+;67.0543:[C5H7]+;94.0351:[C6H8O-2H]+;111.0432:[C6H8O2-H]+;223.0966:[C11H15NO4-2H]+ UHFFFAOYSA AUZMUMNBZCSKGT 9.504400977527991 57.0695_27.9;65.0384_5.8;67.0543_2.2;94.0351_2.2;111.0432_7.9;223.0966_6.8 6 29 1031 1031_CNP0165784 0.5766110523037972 0.2083388562711618 InChI=1S/C16H25NO4/c1-10-9-15-11-4-2-6-17(15,21)7-3-5-16(15,20)12(14(10)19)8-13(11)18/h10-12,14,19-20H,2-9H2,1H3 1449.0;1449.0;1492.0;1549.0 2 57.0695:[C]([C][C])[C];111.0432:[C]([C])C([C][C][C][O])=O;167.0701:[C]1([C])[C][C][C]([C]([C][C]=O)[C]1[O])[O];223.0966:[C]1([C])[C]C2([C]C([C][C]([C]1[O])[C]2[O])=O)[N]([C])=O 295.17835828 CNP0187148 C16H25NO4 57.0695:[C4H7+H]+H+;111.0432:[C6H8O2-H]+;167.0701:[C9H12O3-H]+;223.0966:[C11H15NO4-2H]+ UHFFFAOYSA IGVAYTKOVZGEKF 8.09085346896046 57.0695_27.9;111.0432_7.9;167.0701_4.8;223.0966_6.8 4 29 1031 1031_CNP0187148 0.548166831405802 0.1881640722866666 InChI=1S/C16H25NO4/c1-10-9-16-14(20)4-2-6-17(16)7-3-5-15(16,21)12(18)8-11(14)13(10)19/h10-11,13,19-21H,2-9H2,1H3 1449.0;1492.0;1549.0 2 111.0432:[C]([C])[C]([C][C][C]=O)[O];167.0701:[C]1([C])[C][C][C]([C]([C][C]=O)[C]1[O])[O];223.0966:[C]1([C])[C]C2([C]([C]([C]C([C]2[O])=O)[C]1[O])[O])[N][C] 295.17835828 CNP0230382 C16H25NO4 111.0432:[C6H8O2-H]+;167.0701:[C9H12O3-H]+;223.0966:[C11H15NO4-2H]+ UHFFFAOYSA SKHPIGYSJQKBRA 7.307364378600723 111.0432_7.9;167.0701_4.8;223.0966_6.8 3 29 1031 1031_CNP0230382 0.5400330358078097 0.171159835645649 InChI=1S/C16H25NO4/c1-11-8-12-9-13(18)15(20)5-3-7-17(21)6-2-4-14(12,19)16(15,17)10-11/h11-12,19-20H,2-10H2,1H3 696.0;1449.0;1492.0;1549.0 2 57.0695:[C]([C])([C])[C];67.0543:[C]([C])([C])[C][C];111.0432:[C]([C])([C][C]=O)[C]([C])[O];223.0966:[C]1([C])[C][C]2[C]C([C](C([C]1)([C]2[O])[N]([C])=O)[O])=O 295.17835828 CNP0219834 C16H25NO4 57.0695:[C4H8]+H+;67.0543:[C5H8-H]+;111.0432:[C6H8O2-H]+;223.0966:[C11H15NO4-2H]+ UHFFFAOYSA WMUIASLWVLLWKH 6.647003707161992 57.0695_27.9;67.0543_2.2;111.0432_7.9;223.0966_6.8 4 29 1031 1031_CNP0219834 0.5287276080683543 0.1537633861397132 InChI=1S/C16H25NO4/c1-10-8-12(18)15-4-2-6-17(21)7-3-5-16(15,17)13(19)9-11(15)14(10)20/h10-12,14,18,20H,2-9H2,1H3 1592.0;1549.0 2 167.0701:[C]1([C])[C][C]([C][C]([C][C]=O)[C]1[O])[O];223.0966:[C]1([C])[C][C]([C]2[C]([C]C([C]2[N]([C])=O)=O)[C]1[O])[O] 295.17835828 CNP0347798 C16H25NO4 167.0701:[C9H13O3-2H]+;223.0966:[C11H15NO4-2H]+ UHFFFAOYSA ASIURCHCIBWDEU 5.971411422785131 167.0701_4.8;223.0966_6.8 2 29 1031 1031_CNP0347798 0.5179156989211067 0.1438848397990522 InChI=1S/C16H25NO4/c1-20-11-16(7-14(18)15(19)8-16)10-17-9-12-3-5-13(21-2)6-4-12/h3-6,14-15,17-19H,7-11H2,1-2H3 1529.0;1629.0;865.0;708.0;808.0;908.0 2 65.0384:[c][c]c([c])[C];67.0543:[c][c]c([c])[C];91.0544:[c]1[c]c([c][c][c]1)[C];93.0338:[c]1[c][c][c][c]c1[O];94.0351:[c]1[c][c][c][c]c1[O];111.0432:[C]1([C][C]([C][C]1[O])[C])[O] 295.17835828 CNP0012540 C16H25NO4 65.0384:[C5H5]+;67.0543:[C5H5+H]+H+;91.0544:[C7H4+2H]+H+;93.0338:[C6H4O]+H+;94.0351:[C6H4O+H]+H+;111.0432:[C6H9O2-2H]+ UHFFFAOYSA SOKHLOSPBVAOKF 5.5877774125043205 65.0384_5.8;67.0543_2.2;91.0544_3.7;93.0338_18.4;94.0351_2.2;111.0432_7.9 6 29 1031 1031_CNP0012540 0.5260150916335876 0.1438848397990522 InChI=1S/C16H25NO4/c1-20-11-16(7-14(18)15(19)8-16)10-17-9-12-4-3-5-13(6-12)21-2/h3-6,14-15,17-19H,7-11H2,1-2H3 1529.0;1629.0;865.0;708.0;808.0;908.0 2 65.0384:[c]([c])c([c])[C];67.0543:[c]([c])c([c])[C];91.0544:[c]1[c][c][c][c]c1[C];93.0338:[c]1[c][c]c([c][c]1)[O];94.0351:[c]1[c][c]c([c][c]1)[O];111.0432:[C]1([C][C]([C][C]1[O])[C])[O] 295.17835828 CNP0167593 C16H25NO4 65.0384:[C5H5]+;67.0543:[C5H5+H]+H+;91.0544:[C7H4+2H]+H+;93.0338:[C6H4O]+H+;94.0351:[C6H4O+H]+H+;111.0432:[C6H9O2-2H]+ UHFFFAOYSA LNBYGYPDLVELRY 5.5877774125043205 65.0384_5.8;67.0543_2.2;91.0544_3.7;93.0338_18.4;94.0351_2.2;111.0432_7.9 6 29 1031 1031_CNP0167593 0.5251247371210493 0.1252576087353133 InChI=1S/C16H25NO4/c1-18-9-10-21-16-12-17(7-8-20-13-16)11-14-3-5-15(19-2)6-4-14/h3-6,16H,7-13H2,1-2H3 1529.0;1629.0;765.0;708.0;808.0;1158.0 2 65.0384:[c][c]c([c])[C];67.0543:[c][c]c([c])[C];91.0544:[c]1[c]c([c][c][c]1)[C];93.0338:[c]1[c][c][c][c]c1[O];94.0351:[c]1[c][c][c][c]c1[O];119.0856:[C]([C]O[C])O[C][C][N] 295.17835828 CNP0010860 C16H25NO4 65.0384:[C5H5]+;67.0543:[C5H5+H]+H+;91.0544:[C7H5+H]+H+;93.0338:[C6H4O]+H+;94.0351:[C6H4O+H]+H+;119.0856:[C5H10NO2+2H]+H+ UHFFFAOYSA BZHBAYKHPZBZQN 4.864387643708506 65.0384_5.8;67.0543_2.2;91.0544_3.7;93.0338_18.4;94.0351_2.2;119.0856_2.5 6 29 1031 1031_CNP0010860 0.5077220988476882 0.1069383650497676 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2/p+1 1713.0;2185.0;1613.0;1013.0;1773.0 2 57.0695:[C][C][C][C];65.0384:[c]([c][c])[c][c];67.0543:[C](=[C])[C]([C])[C];91.0544:[c]1[c][c]c([c])[c][c]1;167.0701:[c]1[c][c]c2c([c][c][n+]c2[c]1)[C][C][C] 295.18048977609004 CNP0085790 C19H23N2O+ 57.0695:[C4H7+H]+H+;65.0384:[C5H4]+H+;67.0543:[C5H7]+;91.0544:[C7H4+2H]+H+;167.0701:[C12H9N]+ UHFFFAOYSA KMPWYEUPVWOPIM 4.152958585419844 57.0695_27.9;65.0384_5.8;67.0543_2.2;91.0544_3.7;167.0701_4.8 5 29 1031 1031_CNP0085790 0.5046217538783223 0.1044489776413932 InChI=1S/C16H25NO4/c1-14(21)9-12(19)15-4-2-6-17-7-3-5-16(15,17)11(18)8-10(15)13(14)20/h10,12-13,19-21H,2-9H2,1H3 1549.0 2 223.0966:[C]12[C]C([C]([C]1[C]([C]C([C])([C]2[O])[O])[O])[N][C])=O 295.17835828 CNP0282142 C16H25NO4 223.0966:[C11H15NO4-2H]+ UHFFFAOYSA YCOAYVRPLHVBDP 4.056283058304454 223.0966_6.8 1 29 1031 1031_CNP0282142 0.4951871885443861 0.0369116523579151 InChI=1S/C19H23N2O/c1-3-13-12-21-10-8-15-14-6-4-5-7-16(14)20-17(15)18(21,2)19(13,22)9-11-21/h3-7,20,22H,8-12H2,1-2H3/q+1 2141.0;2241.0;2141.0;2241.0 2 65.0384:[C][C][c][c][c];67.0543:[C][C][c][c][c];91.0544:[c][c][c][c][c][C][C];93.0707:[c][c][c][c][c][C][C] 295.18048977609004 CNP0426271 C19H23N2O+ 65.0384:[C5H5]+;67.0543:[C5H5+H]+H+;91.0544:[C7H7]+;93.0707:[C7H7+H]+H+ UHFFFAOYSA VJJNRBAFDPRZHQ 1.433466497178034 65.0384_5.8;67.0543_2.2;91.0544_3.7;93.0707_3.3 4 29 1031 1031_CNP0426271 0.4558485458596757 1.0 InChI=1S/C18H26O4/c1-14(2)10-6-4-3-5-9-13-22-18(21)16-12-8-7-11-15(16)17(19)20/h7-8,11-12,14H,3-6,9-10,13H2,1-2H3,(H,19,20) 1224.0;796.0;348.0;1572.0;348.0;348.0;348.0;1584.0;1324.0;348.0;348.0;360.0;360.0;460.0;460.0;708.0;808.0 2 39.0221:[c]([c])[c];41.0381:[C]([C])[C];43.0541:[C]([C])[C];65.0392:[c]([c][c])[c][c];71.0853:[C]([C])[C]([C])[C];72.0879:[C]([C])[C]([C])[C];85.101:[C]([C])[C][C]([C])[C];93.0332:[c]([c][c])[c][c][C]=O;111.0442:[c]([c][c][c]C(=O)[O])[c];121.0282:[c]1[c][c]c([c][c]1)C(=O)[O];122.0323:[c]1[c][c]c([c][c]1)C(=O)[O];149.0231:[c]1[c][c]c(c([c]1)[C]=O)C(=O)[O];150.0269:[c]1[c][c]c(c([c]1)[C]=O)C(=O)[O];151.0288:[c]1[c][c]c(c([c]1)[C]=O)C(=O)[O];167.0338:[c]1[c][c]c(c([c]1)C(=O)[O])C(=O)[O];189.0569:[c]1[c][c]c(c([c]1)C(=O)O[C][C][C])[C]=O;219.1011:[C][C][C][C][C]OC(c1[c][c][c][c]c1[C]=O)=O 306.183109312 CNP0081924 C18H26O4 39.0221:[C3H3]+;41.0381:[C3H6-H]+;43.0541:[C3H7]+;65.0392:[C5H4]+H+;71.0853:[C5H11]+;72.0879:[C5H11]+H+;85.101:[C6H13]+;93.0332:[C6H4O]+H+;111.0442:[C6H5O2+H]+H+;121.0282:[C7H5O2]+;122.0323:[C7H5O2]+H+;149.0231:[C8H5O3]+;150.0269:[C8H5O3]+H+;151.0288:[C8H5O3+H]+H+;167.0338:[C8H5O4+H]+H+;189.0569:[C11H9O3]+;219.1011:[C13H13O3+H]+H+ UHFFFAOYSA ZICLWBMRDQUIDO 134.95763438520626 39.0221_4.5;41.0381_8.3;43.0541_15.4;65.0392_5.4;71.0853_163.5;72.0879_9.1;85.101_4.6;93.0332_23.6;111.0442_6.7;121.0282_118.1;122.0323_14.5;149.0231_999.0;150.0269_70.8;151.0288_5.9;167.0338_37.2;189.0569_6.1;219.1011_7.6 17 25 1164 1164_CNP0081924 0.9426298977009916 0.8043401851063348 InChI=1S/C18H26O4/c1-4-6-7-8-9-10-11-13(3)17(20)14-12-16(15(19)5-2)22-18(14)21/h11-12,21H,4-10H2,1-3H3 796.0;696.0;348.0;2198.0;348.0;348.0;348.0;1572.0;1684.0;708.0;708.0;708.0;696.0;696.0;348.0;708.0;796.0 2 39.0221:[C]([C])=[C];41.0381:[C]([C])=[C];43.0541:[C]([C])[C];65.0392:[C]([C])[C][c][c];71.0853:[C]([C])[C][C][C];72.0879:[C]([C])[C][C][C];85.101:[C]([C])[C][C][C][C];93.0332:C([C])(=[C])C([c][c])=O;111.0442:[C]([C])C(c([c])o[c])=O;121.0282:[C]([C])C(c1[c][c][c]o1)=O;122.0323:[C]([C])C(c1[c][c][c]o1)=O;149.0231:[C]([C])C(c1[c]c([C]=O)[c]o1)=O;150.0269:C([C])(=[C])C(c1[c][c]oc1[O])=O;151.0288:C([C])(=[C])C(c1[c][c]oc1[O])=O;167.0338:[C]([C])C(c1[c]c([C]=O)c([O])o1)=O;189.0569:[C]([C])C(c1[c]c(C(C([C])=[C])=O)[c]o1)=O;219.1011:[C]([C])[C][C][C][C]=C([C])C(c1[c][c]oc1[O])=O 306.183109312 CNP0074062 C18H26O4 39.0221:[C3H4-H]+;41.0381:[C3H4]+H+;43.0541:[C3H7]+;65.0392:[C5H6-H]+;71.0853:[C5H11]+;72.0879:[C5H11]+H+;85.101:[C6H13]+;93.0332:[C6H5O]+;111.0442:[C6H5O2+H]+H+;121.0282:[C7H5O2]+;122.0323:[C7H5O2]+H+;149.0231:[C8H5O3]+;150.0269:[C8H6O3]+;151.0288:[C8H6O3]+H+;167.0338:[C8H7O4]+;189.0569:[C11H9O3]+;219.1011:[C13H16O3-H]+ UHFFFAOYSA SKPVUUSHXUNFAN 108.55184862290986 39.0221_4.5;41.0381_8.3;43.0541_15.4;65.0392_5.4;71.0853_163.5;72.0879_9.1;85.101_4.6;93.0332_23.6;111.0442_6.7;121.0282_118.1;122.0323_14.5;149.0231_999.0;150.0269_70.8;151.0288_5.9;167.0338_37.2;189.0569_6.1;219.1011_7.6 17 25 1164 1164_CNP0074062 0.4652022541354326 0.7864393762649582 InChI=1S/C18H26O4/c1-4-6-7-8-9-10-11-13(3)17(20)14-12-16(15(19)5-2)22-18(14)21/h11-12,20H,4-10H2,1-3H3 796.0;696.0;348.0;1551.0;348.0;348.0;348.0;1244.0;1156.0;1256.0;1156.0;708.0;696.0;696.0;348.0;708.0;796.0 2 39.0221:[C]([C])=[C];41.0381:[C]([C])=[C];43.0541:[C]([C])[C];65.0392:[C]([C])[C][C]=[C];71.0853:[C]([C])[C][C][C];72.0879:[C]([C])[C][C][C];85.101:[C]([C])[C][C][C][C];93.0332:[C]([C])=C([C])C(=[C])[O];111.0442:C([C])(=[C])C(=[C][C]=O)[O];121.0282:[C]([C])=C([C])C(=[C][C]=O)[O];122.0323:[C]([C])=C([C])C(=[C][C]=O)[O];149.0231:[C]([C])C(C1=[C]C(=[C])C(=O)O1)=O;150.0269:C([C])(=[C])C(=C1[C]=[C]OC1=O)[O];151.0288:C([C])(=[C])C(=C1[C]=[C]OC1=O)[O];167.0338:[C]([C])C(C1=[C]C(=[C][O])C(=O)O1)=O;189.0569:[C]([C])C(C1=[C]C(=[C]C([C])=[C])C(=O)O1)=O;219.1011:[C]([C])[C][C][C][C]=C([C])C(=C1[C]=[C]OC1=O)[O] 306.183109312 CNP0352851 C18H26O4 39.0221:[C3H4-H]+;41.0381:[C3H4]+H+;43.0541:[C3H7]+;65.0392:[C5H6-H]+;71.0853:[C5H11]+;72.0879:[C5H11]+H+;85.101:[C6H13]+;93.0332:[C6H7O-2H]+;111.0442:[C6H5O2+H]+H+;121.0282:[C7H7O2-2H]+;122.0323:[C7H7O2-H]+;149.0231:[C8H5O3]+;150.0269:[C8H6O3]+;151.0288:[C8H6O3]+H+;167.0338:[C8H7O4]+;189.0569:[C11H9O3]+;219.1011:[C13H16O3-H]+ UHFFFAOYSA WCPYCTRXCHJSFX 106.1359978080959 39.0221_4.5;41.0381_8.3;43.0541_15.4;65.0392_5.4;71.0853_163.5;72.0879_9.1;85.101_4.6;93.0332_23.6;111.0442_6.7;121.0282_118.1;122.0323_14.5;149.0231_999.0;150.0269_70.8;151.0288_5.9;167.0338_37.2;189.0569_6.1;219.1011_7.6 17 25 1164 1164_CNP0352851 0.46526621985674116 0.7737403069771186 InChI=1S/C18H26O4/c1-14(2)8-6-4-5-7-9-18(20)22-13-15-10-11-16(19)17(12-15)21-3/h6,8,10-12,14,19H,4-5,7,9,13H2,1-3H3 796.0;696.0;348.0;1584.0;448.0;1160.0;448.0;808.0;908.0;820.0;448.0;708.0;708.0;808.0;708.0;908.0;708.0 2 39.0221:[C]([C])=[C];41.0381:[C]([C])=[C];43.0541:[C]([C])[C];65.0392:[c][c]c([c])[C];71.0853:[C](=[C])[C]([C])[C];72.0879:[C]([C][C])[C][C];85.101:[C]([C])=[C][C]([C])[C];93.0332:[c]1[c][c][c][c]c1[O];111.0442:[c]1[c][c][c]c(c1[O])[O];121.0282:[c]1[c]c([c]c(c1[O])[O])[C];122.0323:[c]1[c][c][c]c(c1[O])O[C];149.0231:[c]1[c]c([c][c]c1[O])[C]O[C]=O;150.0269:[c]1[c]c([c][c]c1[O])[C]O[C]=O;151.0288:[c]1[c]c([c][c]c1[O])[C]O[C]=O;167.0338:[c]1[c]c([c]c(c1[O])[O])[C]O[C]=O;189.0569:[C]([C])[C]C(=O)O[C]c1[c][c]c([c][c]1)[O];219.1011:[C]([C])[C][C]C(=O)O[C]c1[c][c][c]c([c]1)O[C] 306.183109312 CNP0324293 C18H26O4 39.0221:[C3H4-H]+;41.0381:[C3H4]+H+;43.0541:[C3H7]+;65.0392:[C5H5]+;71.0853:[C5H9+H]+H+;72.0879:[C5H9+2H]+H+;85.101:[C6H11+H]+H+;93.0332:[C6H3O+H]+H+;111.0442:[C6H4O2+2H]+H+;121.0282:[C7H6O2-H]+;122.0323:[C7H7O2-H]+;149.0231:[C8H5O3]+;150.0269:[C8H5O3]+H+;151.0288:[C8H5O3+H]+H+;167.0338:[C8H6O4]+H+;189.0569:[C11H11O3-2H]+;219.1011:[C13H15O3]+ UHFFFAOYSA ZICNYIDDNJYKCP 104.42216145811524 39.0221_4.5;41.0381_8.3;43.0541_15.4;65.0392_5.4;71.0853_163.5;72.0879_9.1;85.101_4.6;93.0332_23.6;111.0442_6.7;121.0282_118.1;122.0323_14.5;149.0231_999.0;150.0269_70.8;151.0288_5.9;167.0338_37.2;189.0569_6.1;219.1011_7.6 17 25 1164 1164_CNP0324293 0.5005668649775749 0.7678659510466054 InChI=1S/C18H26O4/c1-13-9-7-5-3-2-4-6-8-10-14-11-15(19)12-16(20)17(14)18(21)22-13/h11-13,19-20H,2-10H2,1H3 1256.0;796.0;696.0;2120.0;696.0;796.0;696.0;1256.0;1244.0;796.0;696.0;808.0;708.0;708.0;708.0;1156.0;808.0;2396.0 2 39.0221:[C]([C])[C];41.0381:[C]([C])[C];43.0541:[C]([C])[C];65.0392:[C]([C])[C][c][c];71.0853:[C]([C])[C][C][C];72.0879:[C]([C])[C][C][C];85.101:[C][C][C][C][C][C];93.0332:[c]1[c][c][c]c([c]1)[O];111.0442:[C]([C])[C][C][C]O[C]=O;121.0282:c1([C])[c]c([c]c([c]1)[O])[O];122.0323:c1([C])[c]c([c]c([c]1)[O])[O];149.0231:c1([C])[c]c([c]c(c1[C]=O)[O])[O];150.0269:c1([C])[c]c([c]c(c1[C]=O)[O])[O];151.0288:c1([C])[c]c([c]c(c1[C]=O)[O])[O];167.0338:c1([C])[c]c([c]c(c1C(=O)[O])[O])[O];189.0569:[C]([C])[C]([C])OC(c1[c][c][c][c]c1[O])=O;219.1011:[C][C][C][C][C][C]c1[c]c([c]c(c1[C]=O)[O])[O];227.2008:[C]([C][C][C][C][C][c][c][c][O])[C][C][C][C]([C])[O] 306.183109312 CNP0393024 C18H26O4 39.0221:[C3H5-2H]+;41.0381:[C3H6-H]+;43.0541:[C3H6]+H+;65.0392:[C5H7-2H]+;71.0853:[C5H10]+H+;72.0879:[C5H10+H]+H+;85.101:[C6H12]+H+;93.0332:[C6H2O+2H]+H+;111.0442:[C6H9O2-2H]+;121.0282:[C7H6O2-H]+;122.0323:[C7H6O2]+;149.0231:[C8H6O3-H]+;150.0269:[C8H6O3]+;151.0288:[C8H6O3]+H+;167.0338:[C8H6O4]+H+;189.0569:[C11H10O3-H]+;219.1011:[C13H16O3-H]+;227.2008:[C14H24O2+2H]+H+ UHFFFAOYSA NPMCCMIBMODCMD 103.62937227819646 39.0221_4.5;41.0381_8.3;43.0541_15.4;65.0392_5.4;71.0853_163.5;72.0879_9.1;85.101_4.6;93.0332_23.6;111.0442_6.7;121.0282_118.1;122.0323_14.5;149.0231_999.0;150.0269_70.8;151.0288_5.9;167.0338_37.2;189.0569_6.1;219.1011_7.6;227.2008_15.4 18 25 1164 1164_CNP0393024 0.5531684222053288 0.7668246320187929 InChI=1S/C18H26O4/c1-3-5-9-13-21-17(19)15-11-7-8-12-16(15)18(20)22-14-10-6-4-2/h7-8,11-12H,3-6,9-10,13-14H2,1-2H3 1224.0;796.0;348.0;1572.0;360.0;360.0;1584.0;1572.0;708.0;808.0;720.0;820.0;920.0;920.0;808.0;360.0 2 39.0221:[c]([c])[c];41.0381:[C]([C])[C];43.0541:[C]([C])[C];65.0392:[c]([c][c])[c][c];71.0853:[C]([C])[C][C][C];72.0879:[C]([C])[C][C][C];93.0332:[c]([c][c])[c][c][C]=O;111.0442:[C]([C])[C]OC([c][c])=O;121.0282:[c]1[c][c][c]c([c]1)C(=O)[O];122.0323:[c]1[c][c][c]c([c]1)C(=O)[O];149.0231:[c]1[c][c]c(c([c]1)[C]=O)C(=O)[O];150.0269:[c]1[c][c]c(c([c]1)[C]=O)C(=O)[O];151.0288:[c]1[c][c]c(c([c]1)[C]=O)C(=O)[O];167.0338:[c]1[c][c]c(c([c]1)C(=O)[O])C(=O)[O];189.0569:[c]1[c][c]c(c([c]1)[C]=O)C(=O)O[C][C][C];219.1011:[C]([C])[C][C][C]OC(c1[c][c][c][c]c1[C]=O)=O 306.183109312 CNP0162217 C18H26O4 39.0221:[C3H3]+;41.0381:[C3H6-H]+;43.0541:[C3H7]+;65.0392:[C5H4]+H+;71.0853:[C5H11]+;72.0879:[C5H11]+H+;93.0332:[C6H4O]+H+;111.0442:[C6H7O2]+;121.0282:[C7H4O2]+H+;122.0323:[C7H4O2+H]+H+;149.0231:[C8H4O3]+H+;150.0269:[C8H4O3+H]+H+;151.0288:[C8H4O3+2H]+H+;167.0338:[C8H4O4+2H]+H+;189.0569:[C11H10O3-H]+;219.1011:[C13H15O3]+ UHFFFAOYSA IPKKHRVROFYTEK 103.48883832556258 39.0221_4.5;41.0381_8.3;43.0541_15.4;65.0392_5.4;71.0853_163.5;72.0879_9.1;93.0332_23.6;111.0442_6.7;121.0282_118.1;122.0323_14.5;149.0231_999.0;150.0269_70.8;151.0288_5.9;167.0338_37.2;189.0569_6.1;219.1011_7.6 16 25 1164 1164_CNP0162217 0.950017485152091 0.7655876082429172 InChI=1S/C18H26O4/c1-5-13(3)11-21-17(19)15-9-7-8-10-16(15)18(20)22-12-14(4)6-2/h7-10,13-14H,5-6,11-12H2,1-4H3 1224.0;796.0;696.0;1572.0;360.0;360.0;1584.0;1572.0;708.0;808.0;720.0;820.0;920.0;920.0;808.0;360.0 2 39.0221:[c]([c])[c];41.0381:[C]([C])[C];43.0541:[C]([C])[C];65.0392:[c]([c][c])[c][c];71.0853:[C]([C])[C]([C])[C];72.0879:[C]([C])[C]([C])[C];93.0332:[c]([c][c])[c][c][C]=O;111.0442:[C]([C])[C]OC([c][c])=O;121.0282:[c]1[c][c][c]c([c]1)C(=O)[O];122.0323:[c]1[c][c][c]c([c]1)C(=O)[O];149.0231:[c]1[c][c]c(c([c]1)[C]=O)C(=O)[O];150.0269:[c]1[c][c]c(c([c]1)[C]=O)C(=O)[O];151.0288:[c]1[c][c]c(c([c]1)[C]=O)C(=O)[O];167.0338:[c]1[c][c]c(c([c]1)C(=O)[O])C(=O)[O];189.0569:[c]1[c][c]c(c([c]1)[C]=O)C(=O)O[C][C][C];219.1011:[C]([C])[C]([C])[C]OC(c1[c][c][c][c]c1[C]=O)=O 306.183109312 CNP0144027 C18H26O4 39.0221:[C3H3]+;41.0381:[C3H6-H]+;43.0541:[C3H6]+H+;65.0392:[C5H4]+H+;71.0853:[C5H11]+;72.0879:[C5H11]+H+;93.0332:[C6H4O]+H+;111.0442:[C6H7O2]+;121.0282:[C7H4O2]+H+;122.0323:[C7H4O2+H]+H+;149.0231:[C8H4O3]+H+;150.0269:[C8H4O3+H]+H+;151.0288:[C8H4O3+2H]+H+;167.0338:[C8H4O4+2H]+H+;189.0569:[C11H10O3-H]+;219.1011:[C13H15O3]+ UHFFFAOYSA MZLKGKRQKLIVBS 103.32189252309216 39.0221_4.5;41.0381_8.3;43.0541_15.4;65.0392_5.4;71.0853_163.5;72.0879_9.1;93.0332_23.6;111.0442_6.7;121.0282_118.1;122.0323_14.5;149.0231_999.0;150.0269_70.8;151.0288_5.9;167.0338_37.2;189.0569_6.1;219.1011_7.6 16 25 1164 1164_CNP0144027 1.0 0.7605768598030771 InChI=1S/C18H26O4/c1-3-5-6-7-8-11-14-22-18(20)16-13-10-9-12-15(16)17(19)21-4-2/h9-10,12-13H,3-8,11,14H2,1-2H3 1224.0;796.0;348.0;1572.0;348.0;348.0;348.0;1584.0;1224.0;708.0;808.0;720.0;820.0;920.0;920.0;808.0;708.0 2 39.0221:[c]([c])[c];41.0381:[C]([C])[C];43.0541:[C]([C])[C];65.0392:[c]([c][c])[c][c];71.0853:[C]([C])[C][C][C];72.0879:[C]([C])[C][C][C];85.101:[C]([C])[C][C][C][C];93.0332:[c]([c][c])[c][c][C]=O;111.0442:[C]([C])OC([c][c][c])=O;121.0282:[c]1[c][c][c]c([c]1)C(=O)[O];122.0323:[c]1[c][c][c]c([c]1)C(=O)[O];149.0231:[c]1[c][c]c(c([c]1)[C]=O)C(=O)[O];150.0269:[c]1[c][c]c(c([c]1)[C]=O)C(=O)[O];151.0288:[c]1[c][c]c(c([c]1)[C]=O)C(=O)[O];167.0338:[c]1[c][c]c(c([c]1)C(=O)[O])C(=O)[O];189.0569:[c]1[c][c]c(c([c]1)C(=O)O[C][C][C])[C]=O;219.1011:[C]([C])[C][C][C]OC(c1[c][c][c][c]c1[C]=O)=O 306.183109312 CNP0201181 C18H26O4 39.0221:[C3H3]+;41.0381:[C3H6-H]+;43.0541:[C3H7]+;65.0392:[C5H4]+H+;71.0853:[C5H11]+;72.0879:[C5H11]+H+;85.101:[C6H13]+;93.0332:[C6H4O]+H+;111.0442:[C6H7O2]+;121.0282:[C7H4O2]+H+;122.0323:[C7H4O2+H]+H+;149.0231:[C8H4O3]+H+;150.0269:[C8H4O3+H]+H+;151.0288:[C8H4O3+2H]+H+;167.0338:[C8H4O4+2H]+H+;189.0569:[C11H10O3-H]+;219.1011:[C13H14O3]+H+ UHFFFAOYSA YPESWEYAJJGHBQ 102.64565376715196 39.0221_4.5;41.0381_8.3;43.0541_15.4;65.0392_5.4;71.0853_163.5;72.0879_9.1;85.101_4.6;93.0332_23.6;111.0442_6.7;121.0282_118.1;122.0323_14.5;149.0231_999.0;150.0269_70.8;151.0288_5.9;167.0338_37.2;189.0569_6.1;219.1011_7.6 17 25 1164 1164_CNP0201181 0.8908344882456845 0.7594998124691752 InChI=1S/C18H26O4/c1-4-7-12-21-17(19)15-10-8-9-11-16(15)18(20)22-13-14(5-2)6-3/h8-11,14H,4-7,12-13H2,1-3H3 1224.0;796.0;348.0;1572.0;348.0;348.0;360.0;1584.0;1572.0;708.0;808.0;720.0;820.0;920.0;920.0;808.0;708.0 2 39.0221:[c]([c])[c];41.0381:[C]([C])[C];43.0541:[C]([C])[C];65.0392:[c]([c][c])[c][c];71.0853:[C]([C])[C][C][C];72.0879:[C]([C])[C][C][C];85.101:[C]([C])[C]([C][C])[C];93.0332:[c]([c][c])[c][c][C]=O;111.0442:[C]([C])[C]OC([c][c])=O;121.0282:[c]1[c][c][c]c([c]1)C(=O)[O];122.0323:[c]1[c][c][c]c([c]1)C(=O)[O];149.0231:[c]1[c][c]c(c([c]1)[C]=O)C(=O)[O];150.0269:[c]1[c][c]c(c([c]1)[C]=O)C(=O)[O];151.0288:[c]1[c][c]c(c([c]1)[C]=O)C(=O)[O];167.0338:[c]1[c][c]c(c([c]1)C(=O)[O])C(=O)[O];189.0569:[C]([C])[C]OC(c1[c][c][c][c]c1[C]=O)=O;219.1011:[C]([C])[C]([C])[C]OC(c1[c][c][c][c]c1[C]=O)=O 306.183109312 CNP0283748 C18H26O4 39.0221:[C3H3]+;41.0381:[C3H6-H]+;43.0541:[C3H7]+;65.0392:[C5H4]+H+;71.0853:[C5H11]+;72.0879:[C5H11]+H+;85.101:[C6H13]+;93.0332:[C6H4O]+H+;111.0442:[C6H7O2]+;121.0282:[C7H4O2]+H+;122.0323:[C7H4O2+H]+H+;149.0231:[C8H4O3]+H+;150.0269:[C8H4O3+H]+H+;151.0288:[C8H4O3+2H]+H+;167.0338:[C8H4O4+2H]+H+;189.0569:[C11H10O3-H]+;219.1011:[C13H14O3]+H+ UHFFFAOYSA CAVFYDHVOPETLG 102.50029800684769 39.0221_4.5;41.0381_8.3;43.0541_15.4;65.0392_5.4;71.0853_163.5;72.0879_9.1;85.101_4.6;93.0332_23.6;111.0442_6.7;121.0282_118.1;122.0323_14.5;149.0231_999.0;150.0269_70.8;151.0288_5.9;167.0338_37.2;189.0569_6.1;219.1011_7.6 17 25 1164 1164_CNP0283748 0.9884105252258736 0.7433624589561155 InChI=1S/C18H26O4/c1-3-5-6-7-8-13-16-18(22-16)17(21)15(20)12-10-9-11-14(19)4-2/h4,14-21H,2-3,5-8,13H2,1H3 708.0;796.0;348.0;808.0;348.0;348.0;348.0;837.0;896.0;960.0;960.0;796.0;696.0;696.0;1056.0;708.0;796.0 2 39.0221:[C](=[C])[C];41.0381:[C]([C])[C];43.0541:[C]([C])[C];65.0392:[C](=[C])[C]C#[C];71.0853:[C]([C])[C][C][C];72.0879:[C]([C])[C][C][C];85.101:[C]([C])[C][C][C][C];93.0332:[C](=[C])[C](C#C[C])[O];111.0442:C(C#C[C][O])#C[C][O];121.0282:C(C#C[C]([C])[O])#C[C][O];122.0323:C(C#C[C]([C])[O])#C[C][O];149.0231:C(C#[C])#C[C]([C]([C]1[C]O1)[O])[O];150.0269:C(C#[C])#C[C]([C]([C]1[C]O1)[O])[O];151.0288:C(C#[C])#C[C]([C]([C]1[C]O1)[O])[O];167.0338:C(C#C[C][O])#C[C]([C]([C][O])[O])[O];189.0569:[C](=[C])[C]C#CC#C[C]([C]([C]1[C]O1)[O])[O];219.1011:[C]([C])[C][C][C][C]1[C]([C]([C](C#CC#[C])[O])[O])O1 306.183109312 CNP0217774 C18H26O4 39.0221:[C3H2]+H+;41.0381:[C3H6-H]+;43.0541:[C3H7]+;65.0392:[C5H3+H]+H+;71.0853:[C5H11]+;72.0879:[C5H11]+H+;85.101:[C6H13]+;93.0332:[C6H5O]+;111.0442:[C6H4O2+2H]+H+;121.0282:[C7H5O2]+;122.0323:[C7H5O2]+H+;149.0231:[C8H6O3-H]+;150.0269:[C8H6O3]+;151.0288:[C8H6O3]+H+;167.0338:[C8H7O4]+;189.0569:[C11H9O3]+;219.1011:[C13H16O3-H]+ UHFFFAOYSA QKKORMFLDIWTDJ 100.32243895148731 39.0221_4.5;41.0381_8.3;43.0541_15.4;65.0392_5.4;71.0853_163.5;72.0879_9.1;85.101_4.6;93.0332_23.6;111.0442_6.7;121.0282_118.1;122.0323_14.5;149.0231_999.0;150.0269_70.8;151.0288_5.9;167.0338_37.2;189.0569_6.1;219.1011_7.6 17 25 1164 1164_CNP0217774 0.4492656886415473 0.7404377677608859 InChI=1S/C18H26O4/c1-13(2)9-11-21-17(19)15-7-5-6-8-16(15)18(20)22-12-10-14(3)4/h5-8,13-14H,9-12H2,1-4H3 1224.0;796.0;348.0;1572.0;360.0;360.0;1584.0;1572.0;708.0;808.0;720.0;820.0;920.0;920.0;360.0 2 39.0221:[c]([c])[c];41.0381:[C]([C])[C];43.0541:[C]([C])[C];65.0392:[c]([c][c])[c][c];71.0853:[C][C][C]([C])[C];72.0879:[C][C][C]([C])[C];93.0332:[c]([c][c])[c][c][C]=O;111.0442:[c]([c])[c]C(=O)O[C][C];121.0282:[c]1[c][c][c]c([c]1)C(=O)[O];122.0323:[c]1[c][c][c]c([c]1)C(=O)[O];149.0231:[c]1[c][c]c(c([c]1)[C]=O)C(=O)[O];150.0269:[c]1[c][c]c(c([c]1)[C]=O)C(=O)[O];151.0288:[c]1[c][c]c(c([c]1)[C]=O)C(=O)[O];167.0338:[c]1[c][c]c(c([c]1)C(=O)[O])C(=O)[O];219.1011:[c]1[c][c]c(c([c]1)C(=O)O[C][C][C]([C])[C])[C]=O 306.183109312 CNP0155945 C18H26O4 39.0221:[C3H3]+;41.0381:[C3H6-H]+;43.0541:[C3H7]+;65.0392:[C5H4]+H+;71.0853:[C5H11]+;72.0879:[C5H11]+H+;93.0332:[C6H4O]+H+;111.0442:[C6H6O2]+H+;121.0282:[C7H4O2]+H+;122.0323:[C7H4O2+H]+H+;149.0231:[C8H4O3]+H+;150.0269:[C8H4O3+H]+H+;151.0288:[C8H4O3+2H]+H+;167.0338:[C8H4O4+2H]+H+;219.1011:[C13H15O3]+ UHFFFAOYSA JANBFCARANRIKJ 99.9277295464719 39.0221_4.5;41.0381_8.3;43.0541_15.4;65.0392_5.4;71.0853_163.5;72.0879_9.1;93.0332_23.6;111.0442_6.7;121.0282_118.1;122.0323_14.5;149.0231_999.0;150.0269_70.8;151.0288_5.9;167.0338_37.2;219.1011_7.6 15 25 1164 1164_CNP0155945 0.9930862381574905 0.7295244758416949 InChI=1S/C18H26O4/c1-18(2)10-8-6-4-5-7-9-13-11-14(19)12-15(21-3)16(13)17(20)22-18/h11-12,19H,4-10H2,1-3H3 1256.0;796.0;696.0;2120.0;696.0;796.0;696.0;1256.0;1244.0;796.0;696.0;808.0;708.0;708.0;708.0;1156.0;808.0 2 39.0221:[C]([C])[C];41.0381:[C]([C])[C];43.0541:[C]([C])[C];65.0392:[C]([C])[C][c][c];71.0853:[C][C][C][C][C];72.0879:[C][C][C][C][C];85.101:[C]([C][C][C][C])[C];93.0332:[c]1[c]c([c][c][c]1)[O];111.0442:[C]([C])[C][C]([C])O[C]=O;121.0282:[c]1[c]c([c]c([c]1)O[C])[O];122.0323:[c]1[c]c([c]c([c]1)O[C])[O];149.0231:[c]1[c]c([c]c(c1[C]=O)O[C])[O];150.0269:[c]1[c]c([c]c(c1[C]=O)O[C])[O];151.0288:[c]1[c]c([c]c(c1[C]=O)O[C])[O];167.0338:[c]1[c]c([c]c(c1C(=O)[O])O[C])[O];189.0569:c1([C])[c]c([c][c]c1C(=O)O[C]([C])[C])[O];219.1011:[C]([C][C])[C][C]c1[c]c([c]c(c1[C]=O)O[C])[O] 306.183109312 CNP0081567 C18H26O4 39.0221:[C3H5-2H]+;41.0381:[C3H6-H]+;43.0541:[C3H6]+H+;65.0392:[C5H7-2H]+;71.0853:[C5H10]+H+;72.0879:[C5H10+H]+H+;85.101:[C6H12]+H+;93.0332:[C6H2O+2H]+H+;111.0442:[C6H9O2-2H]+;121.0282:[C7H6O2-H]+;122.0323:[C7H6O2]+;149.0231:[C8H6O3-H]+;150.0269:[C8H6O3]+;151.0288:[C8H6O3]+H+;167.0338:[C8H6O4]+H+;189.0569:[C11H10O3-H]+;219.1011:[C13H16O3-H]+ UHFFFAOYSA HNEBKILVEKWROU 98.4548974857027 39.0221_4.5;41.0381_8.3;43.0541_15.4;65.0392_5.4;71.0853_163.5;72.0879_9.1;85.101_4.6;93.0332_23.6;111.0442_6.7;121.0282_118.1;122.0323_14.5;149.0231_999.0;150.0269_70.8;151.0288_5.9;167.0338_37.2;189.0569_6.1;219.1011_7.6 17 25 1164 1164_CNP0081567 0.5181115626467035 0.6708038144518207 InChI=1S/C18H26O4/c1-12(2)6-5-7-13(3)8-9-16-17(20)11-15(10-14(4)19)22-18(16)21/h6,8,11,14,19-20H,5,7,9-10H2,1-4H3 796.0;696.0;612.0;1168.0;448.0;448.0;1244.0;1056.0;1256.0;1156.0;908.0;808.0;708.0;796.0;708.0 2 39.0221:[C]([C])=[C];41.0381:[C]([C])=[C];43.0541:[C]([C])[C];65.0392:[C]([C])[C][c][c];71.0853:[C]([C])=C([C])[C];85.101:[C]([C][C])=C([C])[C];93.0332:[C]([C]=[C][C])[c][c][O];111.0442:[C]([C])[C]c([c])oc=O;121.0282:[C]([C]=[C][C])c([c][O])c=O;122.0323:[C]([C]=[C][C])c([c][O])c=O;149.0231:[C]([C])[C]c1[c]c([c]c(=O)o1)[O];150.0269:[C]([C])[C]c1[c]c([c]c(=O)o1)[O];151.0288:[C]([C])[C]c1[c]c([c]c(=O)o1)[O];167.0338:[C]([C]c1[c]c(c([C])c(=O)o1)[O])[O];219.1011:[C]([C]=C([C])[C])c1c([c]c([C][C][C])oc1=O)[O] 306.183109312 CNP0232345 C18H26O4 39.0221:[C3H4-H]+;41.0381:[C3H4]+H+;43.0541:[C3H6]+H+;65.0392:[C5H6-H]+;71.0853:[C5H9+H]+H+;85.101:[C6H11+H]+H+;93.0332:[C6H7O-2H]+;111.0442:[C6H6O2]+H+;121.0282:[C7H7O2-2H]+;122.0323:[C7H7O2-H]+;149.0231:[C8H7O3-2H]+;150.0269:[C8H7O3-H]+;151.0288:[C8H7O3]+;167.0338:[C8H8O4-H]+;219.1011:[C13H15O3]+ UHFFFAOYSA PCBUUYMKRTWQSY 90.53009593499056 39.0221_4.5;41.0381_8.3;43.0541_15.4;65.0392_5.4;71.0853_163.5;85.101_4.6;93.0332_23.6;111.0442_6.7;121.0282_118.1;122.0323_14.5;149.0231_999.0;150.0269_70.8;151.0288_5.9;167.0338_37.2;219.1011_7.6 15 25 1164 1164_CNP0232345 0.42918417470491743 0.6478141400201356 InChI=1S/C18H26O4/c1-3-5-7-8-13-10-12-11-15(19)14(9-6-4-2)17(20)16(12)18(21)22-13/h11,13,19-20H,3-10H2,1-2H3 1256.0;796.0;348.0;348.0;348.0;708.0;1244.0;1044.0;1044.0;1056.0;1056.0;1156.0;1156.0;1168.0;808.0 2 39.0221:[C]([C])[C];41.0381:[C]([C])[C];43.0541:[C]([C])[C];71.0853:[C]([C])[C][C][C];72.0879:[C]([C])[C][C][C];85.101:[C]([C])[C][C][C][C];111.0442:[C]([C])[C][C][C]O[C]=O;121.0282:[c]1[c]c(c([C])c([c]1)[O])[O];122.0323:[c]1[c]c(c([C])c([c]1)[O])[O];149.0231:[c]1[c]c(c([C])c(c1[C]=O)[O])[O];150.0269:[c]1[c]c(c([C])c(c1[C]=O)[O])[O];151.0288:[c]1[c]c(c([C])c(c1[C]=O)[O])[O];167.0338:[c]1[c]c(c([C])c(c1C(=O)[O])[O])[O];189.0569:[C]([C])[C][C]c1[c][c][c]c(c1[O])C(=O)[O];219.1011:[C]([C])[C][C]c1[c][c]c2[C][C]OC(c2c1[O])=O 306.183109312 CNP0266374 C18H26O4 39.0221:[C3H5-2H]+;41.0381:[C3H6-H]+;43.0541:[C3H7]+;71.0853:[C5H11]+;72.0879:[C5H11]+H+;85.101:[C6H12]+H+;111.0442:[C6H9O2-2H]+;121.0282:[C7H5O2]+;122.0323:[C7H5O2]+H+;149.0231:[C8H5O3]+;150.0269:[C8H5O3]+H+;151.0288:[C8H5O3+H]+H+;167.0338:[C8H5O4+H]+H+;189.0569:[C11H10O3-H]+;219.1011:[C13H13O3+H]+H+ UHFFFAOYSA UKZZACSDAMLDLW 87.42746385840428 39.0221_4.5;41.0381_8.3;43.0541_15.4;71.0853_163.5;72.0879_9.1;85.101_4.6;111.0442_6.7;121.0282_118.1;122.0323_14.5;149.0231_999.0;150.0269_70.8;151.0288_5.9;167.0338_37.2;189.0569_6.1;219.1011_7.6 15 25 1164 1164_CNP0266374 0.4716284193188045 0.6293567076101272 InChI=1S/C18H26O4/c1-13(2)6-5-7-14(3)10-11-18(17(21)22-4)12-15(19)8-9-16(18)20/h6,8-10,15,19H,5,7,11-12H2,1-4H3 796.0;696.0;612.0;448.0;448.0;696.0;896.0;908.0;808.0;708.0;808.0;908.0;708.0 2 39.0221:[C]([C])=[C];41.0381:[C]([C])=[C];43.0541:[C]([C])[C];71.0853:[C]([C])=C([C])[C];85.101:[C]([C][C])=C([C])[C];111.0442:[C]1=[C][C]([C][C]C1=O)[O];122.0323:[C]1=[C][C]([C][C]([C])C1=O)[O];149.0231:[C]1=[C][C]([C]C([C])(C1=O)[C]=O)[O];150.0269:[C]1=[C][C]([C]C([C])(C1=O)[C]=O)[O];151.0288:[C]1=[C][C]([C]C([C])(C1=O)[C]=O)[O];167.0338:[C]1=[C][C]([C]C([C])(C1=O)C(=O)[O])[O];189.0569:[C]1=[C][C]([C]C([C][C]=[C][C])(C1=O)[C]=O)[O];219.1011:[C]([C])C([C])=[C][C]C1([C][C]([C]=[C]C1=O)[O])[C]=O 306.183109312 CNP0129569 C18H26O4 39.0221:[C3H4-H]+;41.0381:[C3H4]+H+;43.0541:[C3H6]+H+;71.0853:[C5H9+H]+H+;85.101:[C6H11+H]+H+;111.0442:[C6H6O2]+H+;122.0323:[C7H8O2-2H]+;149.0231:[C8H7O3-2H]+;150.0269:[C8H7O3-H]+;151.0288:[C8H7O3]+;167.0338:[C8H8O4-H]+;189.0569:[C11H11O3-2H]+;219.1011:[C13H15O3]+ UHFFFAOYSA CVTASVWGHJULPR 84.9364924435247 39.0221_4.5;41.0381_8.3;43.0541_15.4;71.0853_163.5;85.101_4.6;111.0442_6.7;122.0323_14.5;149.0231_999.0;150.0269_70.8;151.0288_5.9;167.0338_37.2;189.0569_6.1;219.1011_7.6 13 25 1164 1164_CNP0129569 0.42643174050352184 0.6159033328756642 InChI=1S/C18H26O4/c1-3-4-5-6-7-8-14(2)22-18(21)12-10-15-9-11-16(19)17(20)13-15/h9-14,19-20H,3-8H2,1-2H3 1572.0;796.0;348.0;1572.0;348.0;348.0;348.0;808.0;448.0;712.0;612.0;1684.0;1584.0;1584.0;1584.0;708.0;808.0 2 39.0221:[c][c][c];41.0381:[C]([C])[C];43.0541:[C]([C])[C];65.0392:[C]=[C]c([c])[c];71.0853:[C]([C])[C][C][C];72.0879:[C]([C])[C][C][C];85.101:[C]([C])[C][C][C][C];93.0332:[c]1[c][c][c]c([c]1)[O];111.0442:[c]1[c][c][c]c(c1[O])[O];121.0282:[c]1[c]c([C])[c]c(c1[O])[O];122.0323:[c]1[c]c([C])[c]c(c1[O])[O];149.0231:[C](=[C][c][c]c(c([c])[O])[O])[C]=O;150.0269:[C](=[C][c][c]c(c([c])[O])[O])[C]=O;151.0288:[C](=[C][c][c]c(c([c])[O])[O])[C]=O;167.0338:[C](=[C][c][c]c(c([c])[O])[O])C(=O)[O];189.0569:[c]1[c]c([C]=[C]C(=O)O[C][C])[c]c([c]1)[O];219.1011:[C]([C])[C]([C])OC([C]=[C]c1[c][c][c]c([c]1)[O])=O 306.183109312 CNP0263889 C18H26O4 39.0221:[C3H2]+H+;41.0381:[C3H6-H]+;43.0541:[C3H7]+;65.0392:[C5H4]+H+;71.0853:[C5H11]+;72.0879:[C5H11]+H+;85.101:[C6H13]+;93.0332:[C6H3O+H]+H+;111.0442:[C6H5O2+H]+H+;121.0282:[C7H6O2-H]+;122.0323:[C7H6O2]+;149.0231:[C8H6O3-H]+;150.0269:[C8H6O3]+;151.0288:[C8H6O3]+H+;167.0338:[C8H6O4]+H+;189.0569:[C11H9O3]+;219.1011:[C13H13O3+H]+H+ UHFFFAOYSA DEXGFPWDAXJBTA 83.12085681486388 39.0221_4.5;41.0381_8.3;43.0541_15.4;65.0392_5.4;71.0853_163.5;72.0879_9.1;85.101_4.6;93.0332_23.6;111.0442_6.7;121.0282_118.1;122.0323_14.5;149.0231_999.0;150.0269_70.8;151.0288_5.9;167.0338_37.2;189.0569_6.1;219.1011_7.6 17 25 1164 1164_CNP0263889 0.4302282444546681 0.6065749625890295 InChI=1S/C18H26O4/c1-3-4-5-6-7-8-13-22-18(20)12-10-15-9-11-17(21-2)16(19)14-15/h9-12,14,19H,3-8,13H2,1-2H3 1572.0;796.0;348.0;1572.0;348.0;348.0;348.0;808.0;796.0;972.0;448.0;1684.0;1584.0;1572.0;1584.0;708.0;808.0 2 39.0221:[c][c][c];41.0381:[C]([C])[C];43.0541:[C]([C])[C];65.0392:[C]=[C]c([c])[c];71.0853:[C]([C])[C][C][C];72.0879:[C]([C])[C][C][C];85.101:[C]([C])[C][C][C][C];93.0332:[c]1[c][c][c]c([c]1)[O];111.0442:[C]([C])[C]OC([C]=[C])=O;121.0282:[c]1[c]c([C])[c]c(c1[O])[O];122.0323:[c]1[c][c][c]c(c1O[C])[O];149.0231:[c][c]c([C]=[C]C(=O)[O])[c][c][O];150.0269:[c][c]c([C]=[C]C(=O)[O])[c][c][O];151.0288:[C](=[C]c([c])[c][c][O])C(=O)O[C];167.0338:[C](=[C][c][c]c([c]O[C])[O])C(=O)[O];189.0569:[c]1[c]c([C]=[C]C(=O)O[C][C])[c]c([c]1)[O];219.1011:[C]([C])[C][C]OC([C]=[C]c1[c][c][c]c([c]1)[O])=O 306.183109312 CNP0150558 C18H26O4 39.0221:[C3H2]+H+;41.0381:[C3H6-H]+;43.0541:[C3H7]+;65.0392:[C5H4]+H+;71.0853:[C5H11]+;72.0879:[C5H11]+H+;85.101:[C6H13]+;93.0332:[C6H3O+H]+H+;111.0442:[C6H8O2-H]+;121.0282:[C7H5O2]+;122.0323:[C7H7O2-H]+;149.0231:[C8H6O3-H]+;150.0269:[C8H6O3]+;151.0288:[C8H7O3]+;167.0338:[C8H7O4]+;189.0569:[C11H9O3]+;219.1011:[C13H13O3+H]+H+ UHFFFAOYSA XXAONXUZSIUZNS 81.86192202831042 39.0221_4.5;41.0381_8.3;43.0541_15.4;65.0392_5.4;71.0853_163.5;72.0879_9.1;85.101_4.6;93.0332_23.6;111.0442_6.7;121.0282_118.1;122.0323_14.5;149.0231_999.0;150.0269_70.8;151.0288_5.9;167.0338_37.2;189.0569_6.1;219.1011_7.6 17 25 1164 1164_CNP0150558 0.42734006109081446 0.6065749625890295 InChI=1S/C18H26O4/c1-3-4-5-6-7-8-13-22-18(20)12-10-15-9-11-16(19)17(14-15)21-2/h9-12,14,19H,3-8,13H2,1-2H3 1572.0;796.0;348.0;1572.0;348.0;348.0;348.0;808.0;796.0;972.0;448.0;1684.0;1584.0;1572.0;1584.0;708.0;808.0 2 39.0221:[c][c][c];41.0381:[C]([C])[C];43.0541:[C]([C])[C];65.0392:[C]=[C]c([c])[c];71.0853:[C]([C])[C][C][C];72.0879:[C]([C])[C][C][C];85.101:[C]([C])[C][C][C][C];93.0332:[c]1[c][c][c][c]c1[O];111.0442:[C]([C])[C]OC([C]=[C])=O;121.0282:[c]1[c]c([C])[c]c(c1[O])[O];122.0323:[c]1[c][c][c]c(c1[O])O[C];149.0231:[c]([c]c([C]=[C]C(=O)[O])[c])[c][O];150.0269:[c]([c]c([C]=[C]C(=O)[O])[c])[c][O];151.0288:[c]([c][c][C]=[C]C(=O)O[C])[c][O];167.0338:[C](=[C][c][c]c([c][O])O[C])C(=O)[O];189.0569:[c]1[c]c([C]=[C]C(=O)O[C][C])[c][c]c1[O];219.1011:[C]([C])[C][C]OC([C]=[C]c1[c][c]c([c][c]1)[O])=O 306.183109312 CNP0156979 C18H26O4 39.0221:[C3H2]+H+;41.0381:[C3H6-H]+;43.0541:[C3H7]+;65.0392:[C5H4]+H+;71.0853:[C5H11]+;72.0879:[C5H11]+H+;85.101:[C6H13]+;93.0332:[C6H3O+H]+H+;111.0442:[C6H8O2-H]+;121.0282:[C7H5O2]+;122.0323:[C7H7O2-H]+;149.0231:[C8H6O3-H]+;150.0269:[C8H6O3]+;151.0288:[C8H7O3]+;167.0338:[C8H7O4]+;189.0569:[C11H9O3]+;219.1011:[C13H13O3+H]+H+ UHFFFAOYSA PBTJWDSMUBVOKC 81.86192202831042 39.0221_4.5;41.0381_8.3;43.0541_15.4;65.0392_5.4;71.0853_163.5;72.0879_9.1;85.101_4.6;93.0332_23.6;111.0442_6.7;121.0282_118.1;122.0323_14.5;149.0231_999.0;150.0269_70.8;151.0288_5.9;167.0338_37.2;189.0569_6.1;219.1011_7.6 17 25 1164 1164_CNP0156979 0.4272044660819683 0.5931706715105771 InChI=1S/C18H26O4/c1-13(2)5-4-6-14(3)9-10-18(12-17(21)22)11-15(19)7-8-16(18)20/h5,7-9,15,19H,4,6,10-12H2,1-3H3,(H,21,22) 796.0;1244.0;696.0;612.0;708.0;448.0;448.0;696.0;896.0;908.0;808.0;708.0 2 39.0221:[C]([C])=[C];41.0381:[C]([C])=[C];43.0541:[C]([C])[C];71.0853:[C]([C])=C([C])[C];85.101:[C]([C][C])=C([C])[C];111.0442:[C]1=[C][C]([C][C]C1=O)[O];122.0323:[C]1=[C][C]([C][C]([C])C1=O)[O];149.0231:[C]1=[C][C][C][C]([C]C(=O)[O])C1=O;150.0269:[C]1=[C][C][C][C]([C]C(=O)[O])C1=O;151.0288:[C]1=[C][C][C][C]([C]C(=O)[O])C1=O;167.0338:[C](=[C][C][O])C([C]([C])[C]C(=O)[O])=O;219.1011:[C]1=[C][C][C]C([C][C]=C([C])[C])([C]C(=O)[O])C1=O 306.183109312 CNP0330245 C18H26O4 39.0221:[C3H4-H]+;41.0381:[C3H4]+H+;43.0541:[C3H6]+H+;71.0853:[C5H9+H]+H+;85.101:[C6H11+H]+H+;111.0442:[C6H6O2]+H+;122.0323:[C7H8O2-2H]+;149.0231:[C8H7O3-2H]+;150.0269:[C8H7O3-H]+;151.0288:[C8H7O3]+;167.0338:[C8H9O4-2H]+;219.1011:[C13H15O3]+ UHFFFAOYSA FYHIFNANGZTAMJ 80.05291061375175 39.0221_4.5;41.0381_8.3;43.0541_15.4;71.0853_163.5;85.101_4.6;111.0442_6.7;122.0323_14.5;149.0231_999.0;150.0269_70.8;151.0288_5.9;167.0338_37.2;219.1011_7.6 12 25 1164 1164_CNP0330245 0.4150248479632691 0.5472850642974384 InChI=1S/C18H26O4/c1-11(2)4-5-13-6-7-15(20)14-10-22-17(12(3)19)9-8-16(21)18(13)14/h4,6-7,12,16-17,19-21H,5,8-10H2,1-3H3 796.0;696.0;612.0;1268.0;448.0;1144.0;1268.0;1044.0;1044.0;1256.0;1156.0;1056.0;708.0 2 39.0221:[C]([C])=[C];41.0381:[C]([C])=[C];43.0541:[C]([C])[C];65.0392:[C]([C])[C][C][C];71.0853:[C][C]=C([C])[C];93.0332:[c]1[c][c][c][c]c1[O];111.0442:[C]([C][C][O])[C]([C][C])[O];121.0282:[c]1[c][c]c([c]c1[O])[C][O];122.0323:[c]1[c][c]c([c]c1[O])[C][O];149.0231:[c]1[c][c]c(c([C][O])c1[O])[C][O];150.0269:[c]1[c][c]c(c([C][O])c1[O])[C][O];151.0288:[c]1[c][c]c(c([C][O])c1[O])[C][O];219.1011:[c]1[c][c]c2c([C]O[C]([C][C][C]2[O])[C][C])c1[O] 306.183109312 CNP0429776 C18H26O4 39.0221:[C3H4-H]+;41.0381:[C3H4]+H+;43.0541:[C3H6]+H+;65.0392:[C5H7-2H]+;71.0853:[C5H9+H]+H+;93.0332:[C6H3O+H]+H+;111.0442:[C6H9O2-2H]+;121.0282:[C7H5O2]+;122.0323:[C7H5O2]+H+;149.0231:[C8H7O3-2H]+;150.0269:[C8H7O3-H]+;151.0288:[C8H7O3]+;219.1011:[C13H15O3]+ UHFFFAOYSA IAFUMQZVDAURPY 73.8602976119378 39.0221_4.5;41.0381_8.3;43.0541_15.4;65.0392_5.4;71.0853_163.5;93.0332_23.6;111.0442_6.7;121.0282_118.1;122.0323_14.5;149.0231_999.0;150.0269_70.8;151.0288_5.9;219.1011_7.6 13 25 1164 1164_CNP0429776 0.42637230254840874 0.524390300311971 InChI=1S/C18H26O4/c1-4-5-6-7-16(21-2)13-15(19)10-8-14-9-11-17(20)18(12-14)22-3/h8-12,16,20H,4-7,13H2,1-3H3 1572.0;796.0;348.0;1572.0;348.0;348.0;808.0;808.0;796.0;972.0;448.0;1772.0;1672.0;1572.0;808.0 2 39.0221:[c][c][c];41.0381:[C]([C])[C];43.0541:[C]([C])[C];65.0392:[C]=[C]c([c])[c];71.0853:[C]([C])[C][C][C];72.0879:[C]([C])[C][C][C];85.101:[C]([C])[C][C][C][C];93.0332:[c]1[c][c][c][c]c1[O];111.0442:[C](=[C])C([C][C]O[C])=O;121.0282:[c]1[c]c([C])[c]c(c1[O])[O];122.0323:[c]1[c][c][c]c(c1[O])O[C];149.0231:[C](=[C][c][c]c([c][O])O[C])[C]=O;150.0269:[C](=[C][c][c]c([c][O])O[C])[C]=O;151.0288:[C](=[C][c][c]c([c][O])O[C])[C]=O;219.1011:[C](=[C]c1[c][c]c(c([c]1)O[C])[O])C([C][C][C])=O 306.183109312 CNP0402836 C18H26O4 39.0221:[C3H2]+H+;41.0381:[C3H6-H]+;43.0541:[C3H7]+;65.0392:[C5H4]+H+;71.0853:[C5H11]+;72.0879:[C5H11]+H+;85.101:[C6H11+H]+H+;93.0332:[C6H3O+H]+H+;111.0442:[C6H8O2-H]+;121.0282:[C7H5O2]+;122.0323:[C7H7O2-H]+;149.0231:[C8H7O3-2H]+;150.0269:[C8H7O3-H]+;151.0288:[C8H7O3]+;219.1011:[C13H13O3+H]+H+ UHFFFAOYSA IUTLNCLDBMIFEC 70.7704744246515 39.0221_4.5;41.0381_8.3;43.0541_15.4;65.0392_5.4;71.0853_163.5;72.0879_9.1;85.101_4.6;93.0332_23.6;111.0442_6.7;121.0282_118.1;122.0323_14.5;149.0231_999.0;150.0269_70.8;151.0288_5.9;219.1011_7.6 15 25 1164 1164_CNP0402836 0.3995008969098034 0.4654414190296168 InChI=1S/C18H26O4/c1-11-8-12(2)17-14(9-11)15(19)10-13(3)18(17,22)7-5-4-6-16(20)21/h4-7,10-12,14-15,17,19,22H,8-9H2,1-3H3,(H,20,21) 796.0;696.0;696.0;1056.0;696.0;796.0;696.0;1244.0;1256.0;1244.0;1144.0;1044.0 2 39.0221:[C]([C])=[C];41.0381:[C]([C])=[C];43.0541:[C]([C])[C];71.0853:[C]([C])[C][C][C];72.0879:[C]([C])[C][C][C];85.101:[C]([C])([C][C][C])[C];93.0332:[C](=[C])[C](C([C])=[C])[O];111.0442:[C]([C]=[C][C]=O)=[C][C][O];149.0231:[C]([C]=[C]C([O])=O)=[C][C]([C]=[C])[O];150.0269:[C]([C]=[C]C([O])=O)=[C][C]([C]=[C])[O];151.0288:[C]([C]=[C]C([O])=O)=[C][C]([C]=[C])[O];219.1011:[C]([C]=[C]C([O])=O)=[C]C1(C([C])=[C][C][C]([C])[C]1)[O] 306.183109312 CNP0242634 C18H26O4 39.0221:[C3H4-H]+;41.0381:[C3H4]+H+;43.0541:[C3H6]+H+;71.0853:[C5H10]+H+;72.0879:[C5H10+H]+H+;85.101:[C6H12]+H+;93.0332:[C6H7O-2H]+;111.0442:[C6H4O2+2H]+H+;149.0231:[C8H7O3-2H]+;150.0269:[C8H7O3-H]+;151.0288:[C8H7O3]+;219.1011:[C13H14O3]+H+ UHFFFAOYSA UIZBWUKMTZMEGS 62.81487285713061 39.0221_4.5;41.0381_8.3;43.0541_15.4;71.0853_163.5;72.0879_9.1;85.101_4.6;93.0332_23.6;111.0442_6.7;149.0231_999.0;150.0269_70.8;151.0288_5.9;219.1011_7.6 12 25 1164 1164_CNP0242634 0.3780043796505584 0.2952103774734249 InChI=1S/C18H26O4/c1-10(2)13-7-6-11(3)14-9-17(22-12(4)19)16(8-15(13)14)18(20)21-5/h8,10,13,15,17H,6-7,9H2,1-5H3 1244.0;960.0;348.0;1592.0;696.0;796.0;696.0;1044.0;1856.0;1756.0;1520.0;1420.0;1592.0;1156.0;808.0 2 39.0221:[C]([C])[C];41.0381:[C]([C])[C];43.0541:[C]([C])[C];65.0392:C([C])([C])=[C][C];71.0853:[C]([C])([C])[C][C];72.0879:[C]([C])([C])[C][C];85.101:[C]([C])[C][C]([C])[C];111.0442:C([C])(=O)O[C]([C])[C]=[C];121.0282:[C]([C])[C][C]=[C]C(=O)O[C];122.0323:[C]([C])[C][C]=[C]C(=O)O[C];150.0269:[C]1[C][C](C(=[C][C]1)C(=O)O[C])[O];151.0288:[C]1[C][C](C(=[C][C]1)C(=O)O[C])[O];167.0338:C([C])(=O)O[C]C(=[C][C])C(=O)O[C];189.0569:[C]([C])=C1[C][C](C(=[C][C]1)[C]=O)OC([C])=O;219.1011:[C]1[C]C([C])=C2[C][C](C(=[C][C]2[C]1)C(=O)O[C])[O] 306.183109312 CNP0229834 C18H26O4 39.0221:[C3H5-2H]+;41.0381:[C3H5]+;43.0541:[C3H7]+;65.0392:[C5H7-2H]+;71.0853:[C5H10]+H+;72.0879:[C5H10+H]+H+;85.101:[C6H12]+H+;111.0442:[C6H7O2]+;121.0282:[C7H7O2-2H]+;122.0323:[C7H7O2-H]+;150.0269:[C8H8O3-2H]+;151.0288:[C8H8O3-H]+;167.0338:[C8H9O4-2H]+;189.0569:[C11H10O3-H]+;219.1011:[C13H16O3-H]+ UHFFFAOYSA LUKCLUMJLVKJTI 39.84089418977721 39.0221_4.5;41.0381_8.3;43.0541_15.4;65.0392_5.4;71.0853_163.5;72.0879_9.1;85.101_4.6;111.0442_6.7;121.0282_118.1;122.0323_14.5;150.0269_70.8;151.0288_5.9;167.0338_37.2;189.0569_6.1;219.1011_7.6 15 25 1164 1164_CNP0229834 0.34131253519966476 0.2629772439619646 InChI=1S/C18H26O4/c1-11-7-15(20)8-12(2)18(11,4)6-5-14-10-16(9-13(3)19)22-17(14)21/h7,10,12,15-16,20H,5-6,8-9H2,1-4H3 796.0;696.0;696.0;1156.0;1144.0;1244.0;1144.0;1256.0;696.0;1268.0;896.0;896.0;796.0;1044.0 2 39.0221:[C]([C])=[C];41.0381:[C]([C])=[C];43.0541:[C]([C])[C];65.0392:[C]([C])=[C][C][C];71.0853:[C]([C])[C]([C])[C];72.0879:[C]([C])[C]([C])[C];85.101:[C]([C])([C])[C]([C])[C];93.0332:C([C])([C][C][C]=[C])=O;111.0442:C1([C])=[C][C]([C])OC1=O;121.0282:C([C])([C][C][C]=[C][C]=O)=O;122.0323:[C][C]C1=[C][C]([C])OC1=O;150.0269:[C][C]C1=[C][C]([C][C]=O)OC1=O;151.0288:[C][C]C1=[C][C]([C][C]=O)OC1=O;219.1011:[C]([C]C1=[C][C]([C]C([C])=O)OC1=O)[C]([C])[C]=[C] 306.183109312 CNP0160663 C18H26O4 39.0221:[C3H4-H]+;41.0381:[C3H4]+H+;43.0541:[C3H6]+H+;65.0392:[C5H6-H]+;71.0853:[C5H9+H]+H+;72.0879:[C5H9+2H]+H+;85.101:[C6H11+H]+H+;93.0332:[C6H7O-2H]+;111.0442:[C6H6O2]+H+;121.0282:[C7H7O2-2H]+;122.0323:[C7H8O2-2H]+;150.0269:[C8H8O3-2H]+;151.0288:[C8H8O3-H]+;219.1011:[C13H15O3]+ UHFFFAOYSA ZBNCCHSTFXTEQU 35.49078674224801 39.0221_4.5;41.0381_8.3;43.0541_15.4;65.0392_5.4;71.0853_163.5;72.0879_9.1;85.101_4.6;93.0332_23.6;111.0442_6.7;121.0282_118.1;122.0323_14.5;150.0269_70.8;151.0288_5.9;219.1011_7.6 14 25 1164 1164_CNP0160663 0.33622244244673105 0.2588136480723536 InChI=1S/C18H26O4/c1-2-3-4-5-6-9-16(20)17(21)11-18-13-8-7-10-15(19)14(13)12-22-18/h6-10,16-21H,2-5,11-12H2,1H3 796.0;696.0;348.0;1932.0;348.0;348.0;612.0;696.0;1256.0;808.0;708.0;1772.0;908.0;808.0 2 39.0221:[C]([C])=[C];41.0381:[C]([C])=[C];43.0541:[C]([C])[C];65.0392:[c]([c])[c][c][C];71.0853:[C]([C])[C][C][C];72.0879:[C]([C])[C][C][C];85.101:[C]([C])[C][C][C][C];93.0332:[c]1[c][c]c([c][c]1)[O];111.0442:[C](=[C])[C]([C]([C][C])[O])[O];121.0282:[c]1[c][c]c(c([C][O])[c]1)[O];122.0323:[c]1[c][c]c(c([C][O])[c]1)[O];151.0288:c1([c])c([C]O[C]1[C][C][O])[c][O];189.0569:[c]1[c][c][c]c2[C]O[C]([C][C]([C][O])[O])c12;219.1011:[c]1[c][c][c]c2[C]O[C]([C][C]([C]([C]=[C])[O])[O])c12 306.183109312 CNP0339267 C18H26O4 39.0221:[C3H4-H]+;41.0381:[C3H4]+H+;43.0541:[C3H7]+;65.0392:[C5H4]+H+;71.0853:[C5H11]+;72.0879:[C5H11]+H+;85.101:[C6H12]+H+;93.0332:[C6H4O]+H+;111.0442:[C6H9O2-2H]+;121.0282:[C7H6O2-H]+;122.0323:[C7H6O2]+;151.0288:[C8H9O3-2H]+;189.0569:[C11H11O3-2H]+;219.1011:[C13H13O3+H]+H+ UHFFFAOYSA SUMFUGRUZYRPCW 34.928877690450136 39.0221_4.5;41.0381_8.3;43.0541_15.4;65.0392_5.4;71.0853_163.5;72.0879_9.1;85.101_4.6;93.0332_23.6;111.0442_6.7;121.0282_118.1;122.0323_14.5;151.0288_5.9;189.0569_6.1;219.1011_7.6 14 25 1164 1164_CNP0339267 0.34163567691577945 0.2564674059884211 InChI=1S/C18H26O4/c1-5-13-16-14(22-18(13)21)9-11(3)15(17(16)20)10(2)7-6-8-12(4)19/h5,10,14,16-17,20H,6-9H2,1-4H3 796.0;696.0;696.0;1244.0;696.0;796.0;1508.0;1516.0;696.0;1156.0;1056.0;1508.0;1244.0;796.0 2 39.0221:[C]([C])=[C];41.0381:[C]([C])=[C];43.0541:[C]([C])[C];65.0392:[C]([C])[C]=[C][C];71.0853:[C]([C][C])[C][C];72.0879:[C]([C][C])[C][C];85.101:[C]([C][C])[C]([C])[C];93.0332:[C]([C])=C([C][C])[C]=O;111.0442:[C]([C])=C1[C][C]OC1=O;121.0282:[C]([C])=C1[C]([C]OC1=O)[C];122.0323:[C]([C])=C1[C]([C]OC1=O)[C];150.0269:[C]([C])=C1[C]([C]OC1=O)[C]([C])[O];151.0288:C=1([C])[C][C]([C][C]([C]1)[O])O[C]=O;219.1011:[C]([C])([C])C1=C([C])[C][C]2[C](C(=[C])C(=O)O2)[C]1[O] 306.183109312 CNP0089689 C18H26O4 39.0221:[C3H4-H]+;41.0381:[C3H4]+H+;43.0541:[C3H6]+H+;65.0392:[C5H7-2H]+;71.0853:[C5H10]+H+;72.0879:[C5H10+H]+H+;85.101:[C6H10+2H]+H+;93.0332:[C6H6O-H]+;111.0442:[C6H6O2]+H+;121.0282:[C7H6O2-H]+;122.0323:[C7H6O2]+;150.0269:[C8H8O3-2H]+;151.0288:[C8H9O3-2H]+;219.1011:[C13H16O3-H]+ UHFFFAOYSA RSRIAINFSJYBOA 34.61223440910759 39.0221_4.5;41.0381_8.3;43.0541_15.4;65.0392_5.4;71.0853_163.5;72.0879_9.1;85.101_4.6;93.0332_23.6;111.0442_6.7;121.0282_118.1;122.0323_14.5;150.0269_70.8;151.0288_5.9;219.1011_7.6 14 25 1164 1164_CNP0089689 0.3367370008064931 0.2245946809910335 InChI=1S/C18H26O4/c1-13(15(3)19)7-6-8-14(2)16(21-5)9-11-18(4)12-10-17(20)22-18/h8-13,16H,6-7H2,1-5H3 796.0;696.0;696.0;1420.0;896.0;1160.0;1191.0;1256.0;612.0;448.0;896.0;796.0;796.0 2 39.0221:[C]([C])=[C];41.0381:[C]([C])=[C];43.0541:[C]([C])[C];65.0392:[C](=[C])[C]([C])[C];71.0853:[C][C][C]=[C][C];72.0879:[C]([C][C])[C][C];85.101:[C]([C])[C]([C])[C][C];93.0332:[C](=[C])C([C])([C]=[C])[O];111.0442:[C]1=[C]C(=O)OC1([C])[C];122.0323:[C](=[C])C1([C])[C]=[C]C(=O)O1;150.0269:[C](=[C][C]O[C])[C]1[C]=[C]C(=O)O1;151.0288:[C](=[C][C]O[C])[C]1[C]=[C]C(=O)O1;219.1011:[C][C][C]=[C][C]([C]=[C]C1([C])[C]=[C]C(=O)O1)O[C] 306.183109312 CNP0319980 C18H26O4 39.0221:[C3H4-H]+;41.0381:[C3H4]+H+;43.0541:[C3H6]+H+;65.0392:[C5H6-H]+;71.0853:[C5H8+2H]+H+;72.0879:[C5H9+2H]+H+;85.101:[C6H11+H]+H+;93.0332:[C6H7O-2H]+;111.0442:[C6H6O2]+H+;122.0323:[C7H7O2-H]+;150.0269:[C8H8O3-2H]+;151.0288:[C8H8O3-H]+;219.1011:[C13H16O3-H]+ UHFFFAOYSA HIDDTLZHZKBOHX 30.310766842049937 39.0221_4.5;41.0381_8.3;43.0541_15.4;65.0392_5.4;71.0853_163.5;72.0879_9.1;85.101_4.6;93.0332_23.6;111.0442_6.7;122.0323_14.5;150.0269_70.8;151.0288_5.9;219.1011_7.6 13 25 1164 1164_CNP0319980 0.3123579890094841 0.2225044631301241 InChI=1S/C18H26O4/c1-11-4-5-14-13(8-11)9-15-18(3,21)17(14,2)16(20)12(6-7-19)10-22-15/h6-7,11,13-15,21H,4-5,8-10H2,1-3H3 1056.0;796.0;696.0;1056.0;696.0;796.0;1492.0;1392.0;1492.0;1392.0;1592.0;1492.0 2 39.0221:[C](=[C])[C];41.0381:[C]([C])[C];43.0541:[C]([C])[C];71.0853:[C][C][C]([C])[C];72.0879:[C][C][C]([C])[C];85.101:[C]([C])([C])[C][C][C];111.0442:[C]([C]=[C][C]O[C][C])=O;121.0282:[C]([C]=[C]C([C]([C])[C])=O)=O;122.0323:[C]([C]=[C]C([C]([C])[C])=O)=O;150.0269:[C]([C]=C([C]O[C])C([C][C])=O)=O;151.0288:[C]([C]=C([C]O[C][C][C])[C]=O)=O;219.1011:[C]([C]=C1[C]O[C]2[C][C][C]C([C])(C1=O)[C]2[C])=O 306.183109312 CNP0073070 C18H26O4 39.0221:[C3H3]+;41.0381:[C3H6-H]+;43.0541:[C3H6]+H+;71.0853:[C5H10]+H+;72.0879:[C5H10+H]+H+;85.101:[C6H11+H]+H+;111.0442:[C6H7O2]+;121.0282:[C7H6O2-H]+;122.0323:[C7H6O2]+;150.0269:[C8H8O3-2H]+;151.0288:[C8H8O3-H]+;219.1011:[C13H14O3]+H+ UHFFFAOYSA UKYQFIGYVBBQHR 30.028675984191903 39.0221_4.5;41.0381_8.3;43.0541_15.4;71.0853_163.5;72.0879_9.1;85.101_4.6;111.0442_6.7;121.0282_118.1;122.0323_14.5;150.0269_70.8;151.0288_5.9;219.1011_7.6 12 25 1164 1164_CNP0073070 0.3237852061535428 0.2224474080100882 InChI=1S/C18H26O4/c1-10-6-7-14-11(2)8-17(22-13(4)19)16(9-15(10)14)12(3)18(20)21-5/h11,14,16-17H,3,6-9H2,1-2,4-5H3 1044.0;796.0;696.0;1044.0;1144.0;1592.0;1756.0;796.0;1856.0;1256.0;1156.0;1244.0;1256.0 2 39.0221:[C](=[C])[C];41.0381:[C]([C])[C];43.0541:[C]([C])[C];65.0392:[C]1[C][C]=[C][C]1;71.0853:[C]([C])[C][C][C];72.0879:[C]([C])([C])[C][C];85.101:[C]([C])[C][C]([C])[C];111.0442:C(=[C])([C][C])C(=O)O[C];122.0323:C(=[C])([C][C][C])C(=O)O[C];150.0269:C(=[C])([C][C]([C])OC([C])=O)[C]=O;151.0288:C(=[C])([C][C]([C])OC([C])=O)[C]=O;167.0338:C(=[C])([C]([C])[C]O[C]=O)C(=O)O[C];219.1011:[C]1[C]C([C])=C([C][C](C(=[C])C(=O)O[C])[C][O])[C]1 306.183109312 CNP0307742 C18H26O4 39.0221:[C3H3]+;41.0381:[C3H6-H]+;43.0541:[C3H6]+H+;65.0392:[C5H5]+;71.0853:[C5H9+H]+H+;72.0879:[C5H9+2H]+H+;85.101:[C6H11+H]+H+;111.0442:[C6H8O2-H]+;122.0323:[C7H8O2-2H]+;150.0269:[C8H8O3-2H]+;151.0288:[C8H8O3-H]+;167.0338:[C8H9O4-2H]+;219.1011:[C13H17O3-2H]+ UHFFFAOYSA ASTWPPMWLUBJIR 30.02097596016229 39.0221_4.5;41.0381_8.3;43.0541_15.4;65.0392_5.4;71.0853_163.5;72.0879_9.1;85.101_4.6;111.0442_6.7;122.0323_14.5;150.0269_70.8;151.0288_5.9;167.0338_37.2;219.1011_7.6 13 25 1164 1164_CNP0307742 0.326361644451291 0.219482044315234 InChI=1S/C18H26O4/c1-9-7-8-12-15(18(12,4)5)14-10(2)16(20-6)22-17(13(9)14)21-11(3)19/h12-17H,1-2,7-8H2,3-6H3 796.0;696.0;696.0;1244.0;1492.0;1592.0;1492.0;1404.0;1604.0;1256.0;1156.0;1244.0;1156.0 2 39.0221:[C](=[C])[C];41.0381:[C](=[C])[C];43.0541:[C]([C])[C];65.0392:[C]1([C])[C][C]1[C];71.0853:[C]([C])[C]([C])[C];72.0879:[C]([C])[C]([C])[C];85.101:[C]([C])[C][C]([C])[C];111.0442:[C](=[C])[C][C]OC([C])=O;122.0323:[C](=[C])[C][C][C]OC([C])=O;150.0269:C1(=[C])[C][C][C](OC([C])=O)O[C]1;151.0288:C1(=[C])[C][C][C](OC([C])=O)O[C]1;167.0338:C1(=[C])[C][C][C](O[C]=O)O[C]1O[C];219.1011:C1(=[C])[C]([C][C](OC([C])=O)O[C]1)[C]2[C]C2([C])[C] 306.183109312 CNP0393400 C18H26O4 39.0221:[C3H4-H]+;41.0381:[C3H4]+H+;43.0541:[C3H6]+H+;65.0392:[C5H7-2H]+;71.0853:[C5H9+H]+H+;72.0879:[C5H9+2H]+H+;85.101:[C6H11+H]+H+;111.0442:[C6H7O2]+;122.0323:[C7H8O2-2H]+;150.0269:[C8H8O3-2H]+;151.0288:[C8H8O3-H]+;167.0338:[C8H9O4-2H]+;219.1011:[C13H16O3-H]+ UHFFFAOYSA XZWTYQVMLSCUGD 29.620777490813 39.0221_4.5;41.0381_8.3;43.0541_15.4;65.0392_5.4;71.0853_163.5;72.0879_9.1;85.101_4.6;111.0442_6.7;122.0323_14.5;150.0269_70.8;151.0288_5.9;167.0338_37.2;219.1011_7.6 13 25 1164 1164_CNP0393400 0.312414342213129 0.216906657621077 InChI=1S/C18H26O4/c1-12-10-13(2)16-14(11-12)7-9-17(3,21)18(16,22)8-5-4-6-15(19)20/h4-9,12-14,16,21-22H,10-11H2,1-3H3,(H,19,20) 960.0;1408.0;796.0;696.0;1056.0;1492.0;696.0;796.0;696.0;1256.0;1256.0;1156.0 2 39.0221:[C]([C])=[C];41.0381:[C]([C])[C];43.0541:[C]([C])[C];65.0392:[C]=[C][C]([C])[C];71.0853:[C]([C])[C][C][C];72.0879:[C]([C])[C][C][C];85.101:[C]([C])([C][C][C])[C];111.0442:[C]([C]=[C][C]=O)=[C][C][O];150.0269:[C]([C]=[C][C]=O)=[C][C]([C]([C])[O])[O];151.0288:[C]([C]=[C][C]=O)=[C][C]([C]([C])[O])[O];167.0338:[C]([C]=[C]C([O])=O)=[C][C]([C]([C])[O])[O];219.1011:[C]([C]=[C][C]=O)=[C]C1([C][C]([C]=[C]C1([C])[O])[C])[O] 306.183109312 CNP0385781 C18H26O4 39.0221:[C3H3]+;41.0381:[C3H6-H]+;43.0541:[C3H6]+H+;65.0392:[C5H6-H]+;71.0853:[C5H10]+H+;72.0879:[C5H10+H]+H+;85.101:[C6H12]+H+;111.0442:[C6H4O2+2H]+H+;150.0269:[C8H8O3-2H]+;151.0288:[C8H8O3-H]+;167.0338:[C8H8O4-H]+;219.1011:[C13H14O3]+H+ UHFFFAOYSA QFABOEVEKNNDEB 29.273209394942437 39.0221_4.5;41.0381_8.3;43.0541_15.4;65.0392_5.4;71.0853_163.5;72.0879_9.1;85.101_4.6;111.0442_6.7;150.0269_70.8;151.0288_5.9;167.0338_37.2;219.1011_7.6 12 25 1164 1164_CNP0385781 0.3106076014271935 0.2136028808042095 InChI=1S/C18H26O4/c1-12(7-6-8-13(2)19)15(21)11-18-16(3,4)9-14(20)10-17(18,5)22-18/h6-8,14,20H,9-11H2,1-5H3 796.0;696.0;1244.0;696.0;796.0;796.0;1256.0;1256.0;796.0;1044.0;796.0;696.0 2 39.0221:[C]([C])=[C];41.0381:[C]([C])=[C];43.0541:[C]([C])[C];65.0392:[C]([C]=[C])=[C][C];71.0853:[C][C][C]([C])[C];85.101:[C]([C][C]([C])[C])[C];93.0332:[C]([C]=[C]C([C])=O)=[C];111.0442:[C]([C][C]1C([C])([C])O1)=O;121.0282:[C]([C]=[C]C([C])=O)=[C][C]=O;122.0323:[C]([C]=[C]C([C])=O)=[C][C]=O;189.0569:[C]([C]=[C]C([C])=O)=[C]C([C][C]1[C]([C])O1)=O;219.1011:[C]([C]=[C]C([C])=O)=C([C])C([C][C]1C([C])([C])O1)=O 306.183109312 CNP0017594 C18H26O4 39.0221:[C3H4-H]+;41.0381:[C3H4]+H+;43.0541:[C3H6]+H+;65.0392:[C5H6-H]+;71.0853:[C5H8+2H]+H+;85.101:[C6H10+2H]+H+;93.0332:[C6H6O-H]+;111.0442:[C6H7O2]+;121.0282:[C7H6O2-H]+;122.0323:[C7H6O2]+;189.0569:[C11H11O3-2H]+;219.1011:[C13H16O3-H]+ UHFFFAOYSA TZWWPDLYFDCQNO 28.82733949120131 39.0221_4.5;41.0381_8.3;43.0541_15.4;65.0392_5.4;71.0853_163.5;85.101_4.6;93.0332_23.6;111.0442_6.7;121.0282_118.1;122.0323_14.5;189.0569_6.1;219.1011_7.6 12 25 1164 1164_CNP0017594 0.31843366804134904 0.2059711219815472 InChI=1S/C18H26O4/c1-12(6-5-7-13(2)19)8-9-15-14(3)16(20)10-11-18(15,4)17(21)22/h6,8-9,13,19H,5,7,10-11H2,1-4H3,(H,21,22) 796.0;696.0;808.0;696.0;796.0;896.0;1044.0;1044.0;1508.0;896.0;796.0 2 39.0221:[C]([C])=[C];41.0381:[C]([C])=[C];43.0541:[C]([C])[C];65.0392:[C]=[C]C([C])=[C];71.0853:[C]([C][C])=[C][C];93.0332:[C](=[C])[C]=C([C])[C]=O;111.0442:[C]([C])=[C][C]([C])C(=O)[O];122.0323:[C]([C])=C([C])[C]([C])C(=O)[O];150.0269:[C]1[C]C([C]=[C]C1([C])C(=O)[O])=O;151.0288:[C]1[C]C([C]=[C]C1([C])C(=O)[O])=O;219.1011:[C](=[C][C]=[C])C1=C([C])C([C][C]C1([C])C(=O)[O])=O 306.183109312 CNP0376815 C18H26O4 39.0221:[C3H4-H]+;41.0381:[C3H4]+H+;43.0541:[C3H5+H]+H+;65.0392:[C5H6-H]+;71.0853:[C5H8+2H]+H+;93.0332:[C6H5O]+;111.0442:[C6H7O2]+;122.0323:[C7H8O2-2H]+;150.0269:[C8H8O3-2H]+;151.0288:[C8H8O3-H]+;219.1011:[C13H14O3]+H+ UHFFFAOYSA JYCOWXFWTZCULN 27.797375374296376 39.0221_4.5;41.0381_8.3;43.0541_15.4;65.0392_5.4;71.0853_163.5;93.0332_23.6;111.0442_6.7;122.0323_14.5;150.0269_70.8;151.0288_5.9;219.1011_7.6 11 25 1164 1164_CNP0376815 0.30998240928795573 0.2003744566377673 InChI=1S/C18H26O4/c1-2-3-7-10-15-16(19)12-14-18(15,22)13-9-6-4-5-8-11-17(20)21/h3,7,10,12,14,22H,2,4-6,8-9,11,13H2,1H3,(H,20,21) 796.0;696.0;612.0;1044.0;1072.0;696.0;796.0;696.0;1044.0;896.0;796.0;696.0 2 39.0221:[C]([C])=[C];41.0381:[C]([C])=[C];43.0541:[C]([C])[C];65.0392:[C]([C])=[C][C]=[C];71.0853:[C][C][C][C][C];72.0879:[C][C][C][C][C];85.101:[C]([C][C][C][C])[C];93.0332:[C]([C])=[C][C]=[C][C]=O;111.0442:[C]1=[C]C(C(=[C])[C]1[O])=O;121.0282:[C]1=[C]C(C(=[C])C1([C])[O])=O;122.0323:[C]1=[C]C(C(=[C])C1([C])[O])=O;219.1011:[C]([C][C][C][C]C1([C]=[C]C([C]1)=O)[O])[C][C][C]=O 306.183109312 CNP0186914 C18H26O4 39.0221:[C3H4-H]+;41.0381:[C3H4]+H+;43.0541:[C3H6]+H+;65.0392:[C5H5]+;71.0853:[C5H10]+H+;72.0879:[C5H10+H]+H+;85.101:[C6H12]+H+;93.0332:[C6H5O]+;111.0442:[C6H4O2+2H]+H+;121.0282:[C7H6O2-H]+;122.0323:[C7H6O2]+;219.1011:[C13H16O3-H]+ UHFFFAOYSA JCIAXQFIDQSPBE 27.042062659054167 39.0221_4.5;41.0381_8.3;43.0541_15.4;65.0392_5.4;71.0853_163.5;72.0879_9.1;85.101_4.6;93.0332_23.6;111.0442_6.7;121.0282_118.1;122.0323_14.5;219.1011_7.6 12 25 1164 1164_CNP0186914 0.3078205357539258 0.1976719685798659 InChI=1S/C18H26O4/c1-11-8-16(20)15-9-13(10-19)7-12(2)18(15)14(11)5-3-4-6-17(21)22/h3-6,8,12-16,18-20H,7,9-10H2,1-2H3,(H,21,22) 796.0;696.0;696.0;1044.0;1144.0;1244.0;1256.0;1056.0;696.0;1408.0;1308.0;1244.0;796.0 2 39.0221:[C]([C])=[C];41.0381:[C]([C])=[C];43.0541:[C]([C])[C];65.0392:[C]([C]=[C][C])=[C];71.0853:[C]([C])[C][C][C];72.0879:[C]([C])[C][C][C];85.101:[C]([C])[C][C]([C])[C];93.0332:[C]([C]=[C][C])=[C][C]=O;111.0442:[C]([C]=[C][C])=[C]C([O])=O;121.0282:[C]([C]=[C][C][C])=[C]C([O])=O;122.0323:[C]([C]=[C][C][C])=[C]C([O])=O;189.0569:[C]([C]=[C][C]1[C]=[C][C]([C][C]1)[O])=[C]C([O])=O;219.1011:[C]([C]=[C][C]1C([C])=[C][C]([C]([C])[C]1)[O])=[C]C([O])=O 306.183109312 CNP0131044 C18H26O4 39.0221:[C3H4-H]+;41.0381:[C3H4]+H+;43.0541:[C3H6]+H+;65.0392:[C5H4]+H+;71.0853:[C5H9+H]+H+;72.0879:[C5H9+2H]+H+;85.101:[C6H10+2H]+H+;93.0332:[C6H4O]+H+;111.0442:[C6H6O2]+H+;121.0282:[C7H6O2-H]+;122.0323:[C7H6O2]+;189.0569:[C11H11O3-2H]+;219.1011:[C13H16O3-H]+ UHFFFAOYSA KUVSXNIEVWRYCQ 26.677341263805523 39.0221_4.5;41.0381_8.3;43.0541_15.4;65.0392_5.4;71.0853_163.5;72.0879_9.1;85.101_4.6;93.0332_23.6;111.0442_6.7;121.0282_118.1;122.0323_14.5;189.0569_6.1;219.1011_7.6 13 25 1164 1164_CNP0131044 0.3053485292517046 0.1904067377766246 InChI=1S/C18H26O4/c1-4-10-7-8-11-12-6-5-9-17(2,3)18(12,22)16(21)15(20)13(11)14(10)19/h4,10,12,14-15,19-20,22H,1,5-9H2,2-3H3 796.0;696.0;696.0;1056.0;696.0;796.0;696.0;1244.0;1492.0;1592.0;1592.0;1244.0;1056.0 2 39.0221:[C](=[C])[C];41.0381:[C](=[C])[C];43.0541:[C][C][C];65.0392:[C](=[C])[C]([C])[C];71.0853:[C]([C])[C]([C])[C];72.0879:[C]([C])[C]([C])[C];85.101:[C][C][C][C]([C])[C];93.0332:[C]1[C][C][C]([C]=[C]1)[O];111.0442:[C]([C][C])[C][C]([C]=O)[O];122.0323:[C](=[C])[C][C](C(=[C])[C][O])[O];150.0269:[C](=[C])[C][C](C(=[C])[C]([C]=O)[O])[O];151.0288:[C]1[C][C][C](C(=[C]1)[C]([C]=O)[O])[O];219.1011:[C](=[C])[C]1[C][C]C=2[C]([C])[C](C([C](C2[C]1)[O])=O)[O] 306.18310931199994 CNP0073811 C18H26O4 39.0221:[C3H4-H]+;41.0381:[C3H4]+H+;43.0541:[C3H6]+H+;65.0392:[C5H5]+;71.0853:[C5H10]+H+;72.0879:[C5H10+H]+H+;85.101:[C6H12]+H+;93.0332:[C6H7O-2H]+;111.0442:[C6H8O2-H]+;122.0323:[C7H8O2-2H]+;150.0269:[C8H8O3-2H]+;151.0288:[C8H9O3-2H]+;219.1011:[C13H14O3]+H+ UHFFFAOYSA GHIOOVSMRJABRE 25.696842901337543 39.0221_4.5;41.0381_8.3;43.0541_15.4;65.0392_5.4;71.0853_163.5;72.0879_9.1;85.101_4.6;93.0332_23.6;111.0442_6.7;122.0323_14.5;150.0269_70.8;151.0288_5.9;219.1011_7.6 13 25 1164 1164_CNP0073811 0.30698741013218533 0.188157848947527 InChI=1S/C18H26O4/c1-6-14(5)20-10-18(11-21-18)15-8-7-13(4)9-16(15)22-17(19)12(2)3/h7-9,12,14H,6,10-11H2,1-5H3 1324.0;808.0;808.0;348.0;348.0;1324.0;1684.0;1324.0;1672.0;1572.0;1772.0 2 39.0221:[c]([C])[c];41.0381:[C]([C])[C];43.0541:[C]([C])[C];65.0392:[c][c]c([C])[c];93.0332:[c]([c])[c]C1([C])[C]O1;111.0442:[C]([C])([C])C(=O)O[c][c];121.0282:[c][c]c([C])[c][c]O[C]=O;122.0323:[c][c]c([C])[c][c]O[C]=O;151.0288:[C]([C])([C])C(=O)O[c][c][C]1[C]O1;189.0569:[c]1[c]c([C])[c]c(c1C2([C])[C]O2)O[C]=O;219.1011:[c]1[c]c([C])[c]c(c1[C]2[C]O2)OC([C]([C])[C])=O 306.183109312 CNP0249030 C18H26O4 39.0221:[C3H4-H]+;41.0381:[C3H6-H]+;43.0541:[C3H7]+;65.0392:[C5H6-H]+;93.0332:[C6H6O-H]+;111.0442:[C6H8O2-H]+;121.0282:[C7H6O2-H]+;122.0323:[C7H6O2]+;151.0288:[C8H9O3-2H]+;189.0569:[C11H10O3-H]+;219.1011:[C13H15O3]+ UHFFFAOYSA XJISCUUMFZZYAN 25.393338184967224 39.0221_4.5;41.0381_8.3;43.0541_15.4;65.0392_5.4;93.0332_23.6;111.0442_6.7;121.0282_118.1;122.0323_14.5;151.0288_5.9;189.0569_6.1;219.1011_7.6 11 25 1164 1164_CNP0249030 0.31016592131946685 0.188157848947527 InChI=1S/C18H26O4/c1-12(2)9-20-10-18(11-21-18)15-7-6-14(5)8-16(15)22-17(19)13(3)4/h6-8,12-13H,9-11H2,1-5H3 1324.0;808.0;808.0;348.0;348.0;1324.0;1684.0;1324.0;1672.0;1572.0;1772.0 2 39.0221:[c]([C])[c];41.0381:[C]([C])[C];43.0541:[C]([C])[C];65.0392:[c][c]c([C])[c];93.0332:[c]([c])[c]C1([C])[C]O1;111.0442:[C]([C])([C])C(=O)O[c][c];121.0282:[c][c]c([C])[c][c]O[C]=O;122.0323:[c][c]c([C])[c][c]O[C]=O;151.0288:[C]([C])([C])C(=O)O[c][c][C]1[C]O1;189.0569:[c]1[c]c([C])[c]c(c1C2([C])[C]O2)O[C]=O;219.1011:[c]1[c]c([C])[c]c(c1[C]2[C]O2)OC([C]([C])[C])=O 306.183109312 CNP0298288 C18H26O4 39.0221:[C3H4-H]+;41.0381:[C3H6-H]+;43.0541:[C3H7]+;65.0392:[C5H6-H]+;93.0332:[C6H6O-H]+;111.0442:[C6H8O2-H]+;121.0282:[C7H6O2-H]+;122.0323:[C7H6O2]+;151.0288:[C8H9O3-2H]+;189.0569:[C11H10O3-H]+;219.1011:[C13H15O3]+ UHFFFAOYSA SRHOLQWODNSAIG 25.393338184967224 39.0221_4.5;41.0381_8.3;43.0541_15.4;65.0392_5.4;93.0332_23.6;111.0442_6.7;121.0282_118.1;122.0323_14.5;151.0288_5.9;189.0569_6.1;219.1011_7.6 11 25 1164 1164_CNP0298288 0.30942030854790464 0.1838011106990044 InChI=1S/C18H26O4/c1-11(2)6-7-13-8-14(12(3)19)9-15(17(13)21)10-16(20)18(4,5)22/h6,8-9,16,20-22H,7,10H2,1-5H3 796.0;696.0;612.0;1672.0;708.0;448.0;1572.0;1672.0;1672.0;1572.0;1772.0 2 39.0221:[C]([C])=[C];41.0381:[C]([C])=[C];43.0541:[C]([C])[C];65.0392:[C]([C]=[C][C])[c];71.0853:[C][C]=C([C])[C];93.0332:C([C])(c([c][c])[c])=O;111.0442:C([C])([c][c][c][c][O])=O;121.0282:C([C])(c([c][c][c][O])[c])=O;122.0323:C([C])(c([c][c][c][O])[c])=O;151.0288:C([C])([c][c]c([C][C][O])[c][O])=O;219.1011:C([C])(c1[c][c]c(c([c]1)[C][C]C([C])([C])[O])[O])=O 306.183109312 CNP0340987 C18H26O4 39.0221:[C3H4-H]+;41.0381:[C3H4]+H+;43.0541:[C3H6]+H+;65.0392:[C5H6-H]+;71.0853:[C5H9+H]+H+;93.0332:[C6H5O]+;111.0442:[C6H5O2+H]+H+;121.0282:[C7H6O2-H]+;122.0323:[C7H6O2]+;151.0288:[C8H9O3-2H]+;219.1011:[C13H15O3]+ UHFFFAOYSA BMXLZGPCTIICJM 24.805363097311066 39.0221_4.5;41.0381_8.3;43.0541_15.4;65.0392_5.4;71.0853_163.5;93.0332_23.6;111.0442_6.7;121.0282_118.1;122.0323_14.5;151.0288_5.9;219.1011_7.6 11 25 1164 1164_CNP0340987 0.3042713389302396 0.1751645731986142 InChI=1S/C18H26O4/c1-12-10-17(3,21)11-14-8-7-13(2)18(22,16(12)14)9-5-4-6-15(19)20/h4-9,12-14,16,21-22H,10-11H2,1-3H3,(H,19,20) 960.0;796.0;1244.0;696.0;796.0;1592.0;1256.0;1256.0;1256.0;1508.0;1408.0 2 39.0221:[C]([C])=[C];41.0381:[C]([C])[C];43.0541:[C]([C])[C];65.0392:[C](=[C][C][C])[C];71.0853:[C]([C])[C][C][C];85.101:[C]([C])[C][C]([C])[C];111.0442:[C]([C]=[C][C]=O)=[C][C][O];150.0269:[C]([C]=[C]C([O])=O)=[C][C]([C][C])[O];151.0288:[C]([C]=[C]C([O])=O)=[C][C]([C][C])[O];189.0569:[C]([C]=[C]C([O])=O)=[C]C1([C][C]=[C][C][C]1)[O];219.1011:[C]([C]=[C]C([O])=O)=[C]C1([C]([C])[C]=[C][C]([C])[C]1)[O] 306.183109312 CNP0072607 C18H26O4 39.0221:[C3H3]+;41.0381:[C3H6-H]+;43.0541:[C3H6]+H+;65.0392:[C5H7-2H]+;71.0853:[C5H8+2H]+H+;85.101:[C6H10+2H]+H+;111.0442:[C6H4O2+2H]+H+;150.0269:[C8H8O3-2H]+;151.0288:[C8H8O3-H]+;189.0569:[C11H11O3-2H]+;219.1011:[C13H16O3-H]+ UHFFFAOYSA WLEJNMDXTCOJFJ 23.63979642697928 39.0221_4.5;41.0381_8.3;43.0541_15.4;65.0392_5.4;71.0853_163.5;85.101_4.6;111.0442_6.7;150.0269_70.8;151.0288_5.9;189.0569_6.1;219.1011_7.6 11 25 1164 1164_CNP0072607 0.2997499168034965 0.1711579128490156 InChI=1S/C14H22N6O2/c1-3-15-13(21)18-6-7-20-11(8-18)9-19(14(20)22)10-12-16-4-5-17(12)2/h4-5,11H,3,6-10H2,1-2H3,(H,15,21) 1527.0;1627.0;610.0;1463.0;1015.0;958.0;1015.0;915.0;1836.0 2 41.0381:[C]([C])[C];43.0541:[C]([C])[C];72.0879:[C]([C])([C])[N][C];93.0332:[c]1[c]nc([C][N])n1;111.0442:[C]1([C])[C]N([C])C([N]1)=O;121.0282:[c]1[c]nc([C][N][C]=O)n1;122.0323:[c]1[c]nc([C][N][C]=O)n1;151.0959:[C]([C])N1[C]([C])[C]N([C][c])C1=O;219.1011:[c]1[c]nc([C]N2[C][C]3[C][N][C][C]N3C2=O)n1 306.180423944 CNP0033795 C14H22N6O2 41.0381:[C3H5]+;43.0541:[C3H5+H]+H+;72.0879:[C4H7N+2H]+H+;93.0332:[C4H4N3-H]+;111.0442:[C5H7N2O]+;121.0282:[C5H4N3O-H]+;122.0323:[C5H4N3O]+;151.0959:[C8H11N2O]+;219.1011:[C10H13N5O]+ UHFFFAOYSA YBBAMKPXUMGTIS 23.09906702441245 41.0381_8.3;43.0541_15.4;72.0879_9.1;93.0332_23.6;111.0442_6.7;121.0282_118.1;122.0323_14.5;151.0959_10.0;219.1011_7.6 9 25 1164 1164_CNP0033795 0.2860094846006624 0.1691663266797459 InChI=1S/C18H26O4/c1-10(2)15-9-17(22-12(4)19)11(3)14-7-6-13(8-16(14)15)18(20)21-5/h8,10,15-17H,6-7,9H2,1-5H3 1044.0;1044.0;348.0;808.0;1492.0;696.0;796.0;1156.0;796.0;1420.0;1320.0 2 39.0221:[C]([C])=[C];41.0381:[C]([C])[C];43.0541:[C]([C])[C];65.0392:[C]([C])=C([C])[C];71.0853:[C]([C])([C])[C][C];72.0879:[C]([C])([C])[C][C];85.101:[C]([C])([C])[C][C][C];111.0442:[C][C]C(=[C])C(=O)O[C];121.0282:[C]1[C]C(=[C][C][C]1)C(=O)[O];122.0323:[C]1[C]C(=[C][C][C]1)C(=O)[O];219.1011:[C]1[C]C(=[C][C]2C1=C([C])[C]([C][C]2)[O])C(=O)O[C] 306.183109312 CNP0205841 C18H26O4 39.0221:[C3H3]+;41.0381:[C3H5]+;43.0541:[C3H7]+;65.0392:[C5H6-H]+;71.0853:[C5H10]+H+;72.0879:[C5H10+H]+H+;85.101:[C6H11+H]+H+;111.0442:[C6H8O2-H]+;121.0282:[C7H6O2-H]+;122.0323:[C7H6O2]+;219.1011:[C13H16O3-H]+ UHFFFAOYSA WCOZBLGMBYYKTP 22.830287266333517 39.0221_4.5;41.0381_8.3;43.0541_15.4;65.0392_5.4;71.0853_163.5;72.0879_9.1;85.101_4.6;111.0442_6.7;121.0282_118.1;122.0323_14.5;219.1011_7.6 11 25 1164 1164_CNP0205841 0.30727067401139235 0.163487150822529 InChI=1S/C18H26O4/c1-12(19)5-6-14-16(2)8-4-9-17(3,15(20)21)13(16)7-10-18(14)11-22-18/h5-6,13-14H,4,7-11H2,1-3H3,(H,20,21) 1044.0;796.0;696.0;1244.0;1539.0;1144.0;1592.0;1244.0;1144.0;1244.0;1144.0 2 39.0221:[C](=[C])[C];41.0381:[C][C][C];43.0541:[C][C][C];65.0392:[C](=[C][C][C])[C];71.0853:[C]([C][C])[C][C];85.101:[C]([C][C])[C]([C])[C];93.0332:[C](=[C])[C]C1([C])[C]O1;111.0442:[C](=[C][C]=O)[C][C]1[C]O1;121.0282:[C](=[C][C]=O)[C]C1([C])[C]O1;122.0323:[C](=[C][C]=O)[C]C1([C])[C]O1;219.1011:[C](=[C][C]=O)[C]C1([C])[C][C][C]C([C])([C]1)C(=O)[O] 306.183109312 CNP0206319 C18H26O4 39.0221:[C3H3]+;41.0381:[C3H6-H]+;43.0541:[C3H6]+H+;65.0392:[C5H6-H]+;71.0853:[C5H9+H]+H+;85.101:[C6H10+2H]+H+;93.0332:[C6H7O-2H]+;111.0442:[C6H5O2+H]+H+;121.0282:[C7H7O2-2H]+;122.0323:[C7H7O2-H]+;219.1011:[C13H17O3-2H]+ UHFFFAOYSA VGWWUPWAWILMKH 22.063839127385947 39.0221_4.5;41.0381_8.3;43.0541_15.4;65.0392_5.4;71.0853_163.5;85.101_4.6;93.0332_23.6;111.0442_6.7;121.0282_118.1;122.0323_14.5;219.1011_7.6 11 25 1164 1164_CNP0206319 0.30705050943263607 0.1456523680275477 InChI=1S/C18H26O4/c1-11(17(20)21)6-5-8-18(4)9-7-14-10-15(19)12(2)13(3)16(14)22-18/h10-11,19H,5-9H2,1-4H3,(H,20,21) 896.0;696.0;696.0;1584.0;696.0;796.0;1156.0;1772.0;1932.0;1056.0;1056.0 2 39.0221:[C]([C])[C];41.0381:[C]([C])[C];43.0541:[C][C][C];65.0392:c([C])([c][C])[c];71.0853:[C]([C][C])[C][C];72.0879:[C]([C][C])[C][C];85.101:[C]([C])[C]([C])[C][C];93.0332:[C]1[C][c][c]O[C]1[C];111.0442:[C][C]c([c][c][O])[c][O];121.0282:c1([C])[c]c([c][c]c1[O])[O];122.0323:c1([C])[c]c([c][c]c1[O])[O] 306.183109312 CNP0001652 C18H26O4 39.0221:[C3H5-2H]+;41.0381:[C3H5]+;43.0541:[C3H6]+H+;65.0392:[C5H5]+;71.0853:[C5H10]+H+;72.0879:[C5H10+H]+H+;85.101:[C6H11+H]+H+;93.0332:[C6H7O-2H]+;111.0442:[C6H6O2]+H+;121.0282:[C7H5O2]+;122.0323:[C7H5O2]+H+ UHFFFAOYSA CNGKBUHOCIWLHJ 19.65689903160129 39.0221_4.5;41.0381_8.3;43.0541_15.4;65.0392_5.4;71.0853_163.5;72.0879_9.1;85.101_4.6;93.0332_23.6;111.0442_6.7;121.0282_118.1;122.0323_14.5 11 25 1164 1164_CNP0001652 0.2948067596976307 0.1429259748289876 InChI=1S/C18H26O4/c1-12-7-8-14-10-18(22,11-19)9-13(2)17(14)15(12)5-3-4-6-16(20)21/h3-8,12-15,17,19,22H,9-11H2,1-2H3,(H,20,21) 960.0;796.0;696.0;1044.0;1144.0;1592.0;1056.0;696.0;1244.0;1144.0 2 39.0221:[C]([C])=[C];41.0381:[C]([C])[C];43.0541:[C]([C])[C];65.0392:[C]([C]=[C][C])=[C];85.101:[C]([C])([C])[C][C][C];93.0332:[C]([C]=[C][C])=[C][C]=O;111.0442:[C]([C]=[C][C])=[C]C([O])=O;121.0282:[C]([C]=[C][C][C])=[C]C([O])=O;122.0323:[C]([C]=[C][C][C])=[C]C([O])=O;219.1011:[C]([C]=[C][C][C]1[C]([C])[C][C]([C][C]1)[O])=[C]C([O])=O 306.183109312 CNP0167328 C18H26O4 39.0221:[C3H2]+H+;41.0381:[C3H6-H]+;43.0541:[C3H6]+H+;65.0392:[C5H4]+H+;85.101:[C6H10+2H]+H+;93.0332:[C6H4O]+H+;111.0442:[C6H6O2]+H+;121.0282:[C7H7O2-2H]+;122.0323:[C7H7O2-H]+;219.1011:[C13H16O3-H]+ UHFFFAOYSA DKQRVRCWGGSXND 19.28895145511971 39.0221_4.5;41.0381_8.3;43.0541_15.4;65.0392_5.4;85.101_4.6;93.0332_23.6;111.0442_6.7;121.0282_118.1;122.0323_14.5;219.1011_7.6 10 25 1164 1164_CNP0167328 0.29089660114585647 0.1349703692679124 InChI=1S/C18H26O4/c1-11(2)12(3)9-15(19)21-14-7-8-18(6)13(17(14,4)5)10-16(20)22-18/h7-8,13-14H,9-10H2,1-6H3 1056.0;712.0;612.0;1268.0;448.0;448.0;1880.0;808.0;1508.0;1256.0 2 39.0221:[C]=[C][C];41.0381:[C]([C])[C];43.0541:[C]([C])[C];71.0853:C([C])([C])=[C][C];85.101:C([C])([C])=C([C])[C];93.0332:[C]([C][C]=O)[C]([C])[C];111.0442:[C]([C])=C([C])[C]C(=O)[O];122.0323:[C]=[C][C]OC([C][C][C])=O;151.0288:[C](=[C][C][O])C1([C])[C][C]C(=O)O1;219.1011:[C]1=[C][C](C([C])([C])[C]([C][C]=O)[C]1[C])OC([C])=O 306.183109312 CNP0253279 C18H26O4 39.0221:[C3H3]+;41.0381:[C3H6-H]+;43.0541:[C3H6]+H+;71.0853:[C5H9+H]+H+;85.101:[C6H11+H]+H+;93.0332:[C6H7O-2H]+;111.0442:[C6H8O2-H]+;122.0323:[C7H8O2-2H]+;151.0288:[C8H9O3-2H]+;219.1011:[C13H17O3-2H]+ UHFFFAOYSA CCDSUOOQSHYTJB 18.215281748495205 39.0221_4.5;41.0381_8.3;43.0541_15.4;71.0853_163.5;85.101_4.6;93.0332_23.6;111.0442_6.7;122.0323_14.5;151.0288_5.9;219.1011_7.6 10 25 1164 1164_CNP0253279 0.2973724261684525 0.1324122071385959 InChI=1S/C18H26O4/c1-17(2)8-4-9-18(3,14(17)11-16(20)21)15(19)6-5-13-7-10-22-12-13/h7,10,12,14H,4-6,8-9,11H2,1-3H3,(H,20,21) 1244.0;796.0;696.0;1803.0;1056.0;696.0;796.0;696.0;1803.0;1244.0;448.0 2 39.0221:[C]([C])[C];41.0381:[C]([C])[C];43.0541:[C]([C])[C];65.0392:[C][C]c([c])[c];71.0853:[C]([C])[C]([C])[C];72.0879:[C]([C])[C]([C])[C];85.101:[C]([C][C])[C]([C])[C];93.0332:[C]([C]c([c])[c])[C]=O;111.0442:[C]([C]C(=O)[O])[C]([C])[C];122.0323:[C]([C]c1[c][c]o[c]1)[C]=O;219.1011:[C]([C]c1[c][c]o[c]1)C(C([C])([C])[C][C][C]=O)=O 306.183109312 CNP0236089 C18H26O4 39.0221:[C3H5-2H]+;41.0381:[C3H6-H]+;43.0541:[C3H6]+H+;65.0392:[C5H6-H]+;71.0853:[C5H10]+H+;72.0879:[C5H10+H]+H+;85.101:[C6H12]+H+;93.0332:[C6H6O-H]+;111.0442:[C6H9O2-2H]+;122.0323:[C7H7O2-H]+;219.1011:[C13H14O3]+H+ UHFFFAOYSA KKJBGJOIQDHEEU 17.87003823914883 39.0221_4.5;41.0381_8.3;43.0541_15.4;65.0392_5.4;71.0853_163.5;72.0879_9.1;85.101_4.6;93.0332_23.6;111.0442_6.7;122.0323_14.5;219.1011_7.6 11 25 1164 1164_CNP0236089 0.28532969884275017 0.1307965216206014 InChI=1S/C18H26O4/c1-11(2)17(19)21-10-14(6)15-8-7-13(5)9-16(15)22-18(20)12(3)4/h7-9,11-12,14H,10H2,1-6H3 1324.0;808.0;348.0;1324.0;808.0;1684.0;1324.0;1672.0;1572.0 2 39.0221:[c]([C])[c];41.0381:[C]([C])[C];43.0541:[C]([C])[C];65.0392:[c][c]c([C])[c];93.0332:[c][c]c([C])[c][c][O];111.0442:[C]([C])([C])C(=O)O[c][c];121.0282:[c][c]c([C])[c][c]O[C]=O;122.0323:[c][c]c([C])[c][c]O[C]=O;219.1011:[c]1[c]c([C])[c]c(c1[C]([C])[C]OC([C][C])=O)[O] 306.183109312 CNP0173187 C18H26O4 39.0221:[C3H4-H]+;41.0381:[C3H6-H]+;43.0541:[C3H7]+;65.0392:[C5H6-H]+;93.0332:[C6H6O-H]+;111.0442:[C6H8O2-H]+;121.0282:[C7H6O2-H]+;122.0323:[C7H6O2]+;219.1011:[C13H16O3-H]+ UHFFFAOYSA ZQXJXXRHBMIAOU 17.65198914372985 39.0221_4.5;41.0381_8.3;43.0541_15.4;65.0392_5.4;93.0332_23.6;111.0442_6.7;121.0282_118.1;122.0323_14.5;219.1011_7.6 9 25 1164 1164_CNP0173187 0.2914695221468469 0.1297053829305692 InChI=1S/C18H26O4/c1-3-21-17(19)15-13-9-7-5-6-8-10-14(12-11-13)16(15)18(20)22-4-2/h11-12,17,19H,3-10H2,1-2H3 1572.0;796.0;1256.0;696.0;1920.0;1056.0;696.0;796.0;696.0;1672.0;1672.0 2 39.0221:[c]([c])[c];41.0381:[C]([C])[C];43.0541:[C]([C])[C];65.0392:[c]([c][c][C])[c];71.0853:[C]([C][C])[C][C];72.0879:[C]([C][C])[C][C];85.101:[C]([C][C][C])[C][C];111.0442:[C]([C])O[C]([c][c][c])[O];122.0323:[C]([C])OC([c][c][c][c])=O;189.0569:[C]([C])OC(c1[c][c][c]c([C])c1[C][O])=O;219.1011:[C]([C])OC(c1c([C][C][C])[c][c][c]c1[C][O])=O 306.183109312 CNP0055645 C18H26O4 39.0221:[C3H2]+H+;41.0381:[C3H6-H]+;43.0541:[C3H6]+H+;65.0392:[C5H4]+H+;71.0853:[C5H10]+H+;72.0879:[C5H10+H]+H+;85.101:[C6H12]+H+;111.0442:[C6H8O2-H]+;122.0323:[C7H7O2-H]+;189.0569:[C11H11O3-2H]+;219.1011:[C13H15O3]+ UHFFFAOYSA WBEAYVNQKNIELW 17.504731647336936 39.0221_4.5;41.0381_8.3;43.0541_15.4;65.0392_5.4;71.0853_163.5;72.0879_9.1;85.101_4.6;111.0442_6.7;122.0323_14.5;189.0569_6.1;219.1011_7.6 11 25 1164 1164_CNP0055645 0.3847246369745987 0.1255008510705696 InChI=1S/C18H26O4/c1-16-8-4-9-18(3,15(21)22)13(16)7-10-17(2)12(16)6-5-11(19)14(17)20/h5,12-13,19H,4,6-10H2,1-3H3,(H,21,22) 1144.0;796.0;696.0;1244.0;1592.0;1856.0;1144.0;1244.0;1144.0 2 39.0221:[C]([C])[C];41.0381:[C][C][C];43.0541:[C][C][C];71.0853:[C][C][C][C][C];85.101:[C]([C][C])[C]([C])[C];93.0332:[C]([C])[C][C]([C])[C]=O;111.0442:[C]1[C]=C(C([C][C]1)=O)[O];121.0282:[C]1[C]=C(C([C]([C])[C]1)=O)[O];122.0323:[C]1[C]=C(C([C]([C])[C]1)=O)[O] 306.183109312 CNP0300907 C18H26O4 39.0221:[C3H4-H]+;41.0381:[C3H6-H]+;43.0541:[C3H6]+H+;71.0853:[C5H8+2H]+H+;85.101:[C6H10+2H]+H+;93.0332:[C6H7O-2H]+;111.0442:[C6H5O2+H]+H+;121.0282:[C7H7O2-2H]+;122.0323:[C7H7O2-H]+ UHFFFAOYSA SBSSQHBZJPPUAW 16.937297973814157 39.0221_4.5;41.0381_8.3;43.0541_15.4;71.0853_163.5;85.101_4.6;93.0332_23.6;111.0442_6.7;121.0282_118.1;122.0323_14.5 9 25 1164 1164_CNP0300907 0.2899397042952999 0.1208445858051012 InChI=1S/C18H26O4/c1-6-11(2)16(20)22-15-7-8-18(21)10-14(19)12(3)9-17(18,5)13(15)4/h6,9,13,15,21H,7-8,10H2,1-5H3 796.0;696.0;896.0;1303.0;1156.0;1256.0;796.0;1244.0;1144.0 2 39.0221:[C]([C])=[C];41.0381:[C]([C])=[C];43.0541:[C]([C])=[C];65.0392:[C]([C])=C([C])[C];71.0853:[C][C][C][C][C];72.0879:[C][C][C][C][C];111.0442:[C]([C])=C([C])C(=O)O[C];121.0282:[C]1=[C][C]([C])[C]([C]C1=O)[O];122.0323:[C]1=[C][C]([C])[C]([C]C1=O)[O] 306.183109312 CNP0214571 C18H26O4 39.0221:[C3H4-H]+;41.0381:[C3H4]+H+;43.0541:[C3H4+2H]+H+;65.0392:[C5H7-2H]+;71.0853:[C5H9+H]+H+;72.0879:[C5H9+2H]+H+;111.0442:[C6H8O2-H]+;121.0282:[C7H7O2-2H]+;122.0323:[C7H7O2-H]+ UHFFFAOYSA ZAHFRYNALVXHDX 16.30889942851654 39.0221_4.5;41.0381_8.3;43.0541_15.4;65.0392_5.4;71.0853_163.5;72.0879_9.1;111.0442_6.7;121.0282_118.1;122.0323_14.5 9 25 1164 1164_CNP0214571 0.30094098391295654 0.1093504281306546 InChI=1S/C18H26O4/c1-11(19)21-13-9-14(17(3,4)5)16(22-12(2)20)15(10-13)18(6,7)8/h9-10H,1-8H3 1572.0;1584.0;796.0;696.0;1772.0;2167.0;1324.0;1672.0 2 39.0221:[c]([c])[c];41.0381:[C]([C])[C];43.0541:[C]([C])[C];65.0392:[c]([c])[C]([C])[C];71.0853:C([C])([C])([C])[c];111.0442:C([C])(=O)Oc([c])[c][c];167.0338:C([C])(=O)O[c][c][c][c]OC([C])=O;219.1011:[C]([C])Oc([c])[c]c([c]OC([C])=O)C([C])([C])[C] 306.183109312 CNP0180024 C18H26O4 39.0221:[C3H2]+H+;41.0381:[C3H6-H]+;43.0541:[C3H6]+H+;65.0392:[C5H7-2H]+;71.0853:[C5H9+H]+H+;111.0442:[C6H5O2+H]+H+;167.0338:[C8H7O4]+;219.1011:[C13H17O3-2H]+ UHFFFAOYSA HKKDMSVSUGYWCU 14.75767509952266 39.0221_4.5;41.0381_8.3;43.0541_15.4;65.0392_5.4;71.0853_163.5;111.0442_6.7;167.0338_37.2;219.1011_7.6 8 25 1164 1164_CNP0180024 0.28144686965101795 0.0986819501877624 InChI=1S/C18H26O4/c1-4-16(19)22-11-14-6-5-8-18(3)9-7-13(10-15(14)18)12(2)17(20)21/h6,13,15H,2,4-5,7-11H2,1,3H3,(H,20,21) 1044.0;960.0;1060.0;1256.0;1144.0;1144.0;1592.0;1144.0;1156.0;796.0 2 39.0221:[C]([C])=[C];41.0381:[C][C][C];43.0541:[C][C][C];65.0392:[C](=[C])[C]([C])[C];71.0853:[C]([C])[C]([C])[C];72.0879:[C]([C])[C]([C])[C];85.101:[C]([C])[C]([C])[C][C];93.0332:C(=[C])([C]([C])[C])[C]=O;111.0442:[C]([C])C(=O)O[C][C]=[C];219.1011:[C]1[C][C]([C][C](C(=[C])[C][O])[C]1[C])C(=[C])C(=O)[O] 306.183109312 CNP0316504 C18H26O4 39.0221:[C3H3]+;41.0381:[C3H5]+;43.0541:[C3H5+H]+H+;65.0392:[C5H6-H]+;71.0853:[C5H9+H]+H+;72.0879:[C5H9+2H]+H+;85.101:[C6H11+H]+H+;93.0332:[C6H6O-H]+;111.0442:[C6H8O2-H]+;219.1011:[C13H17O3-2H]+ UHFFFAOYSA ZCOQAQRMDNJJKD 13.317882553859176 39.0221_4.5;41.0381_8.3;43.0541_15.4;65.0392_5.4;71.0853_163.5;72.0879_9.1;85.101_4.6;93.0332_23.6;111.0442_6.7;219.1011_7.6 10 25 1164 1164_CNP0316504 0.2924877613278031 0.0950273055722212 InChI=1S/C18H26O4/c1-11-5-6-12-3-2-4-16(20)18(12)15(11)8-7-14-9-13(19)10-17(21)22-14/h3,5-6,11,13-16,18-20H,2,4,7-10H2,1H3 1044.0;960.0;1060.0;1408.0;1044.0;1144.0;1244.0;1508.0;1856.0;708.0 2 39.0221:[C]=[C][C];41.0381:[C]([C])[C];43.0541:[C]([C])[C];65.0392:[C]([C])=[C][C]=[C];71.0853:[C]([C])[C][C][C];72.0879:[C]([C])[C][C][C];85.101:[C]([C])[C][C]([C])[C];93.0332:C(=[C])([C])[C][C]([C])[O];111.0442:[C]1[C][C]([C])OC([C]1)=O;219.1011:[C]1=[C][C][C]([C][C][C]2[C][C]([C]C(=O)O2)[O])[C][C]1 306.183109312 CNP0194542 C18H26O4 39.0221:[C3H3]+;41.0381:[C3H5]+;43.0541:[C3H5+H]+H+;65.0392:[C5H5]+;71.0853:[C5H9+H]+H+;72.0879:[C5H9+2H]+H+;85.101:[C6H10+2H]+H+;93.0332:[C6H7O-2H]+;111.0442:[C6H7O2]+;219.1011:[C13H16O3-H]+ UHFFFAOYSA WWSNTLOVYSRDEL 12.824660362027108 39.0221_4.5;41.0381_8.3;43.0541_15.4;65.0392_5.4;71.0853_163.5;72.0879_9.1;85.101_4.6;93.0332_23.6;111.0442_6.7;219.1011_7.6 10 25 1164 1164_CNP0194542 0.28669577057948814 0.091753823457112 InChI=1S/C18H26O4/c1-11-15(7-6-14-9-13(19)10-18(21)22-14)16-5-3-2-4-12(16)8-17(11)20/h8,11,13-16,19H,2-7,9-10H2,1H3 1156.0;796.0;696.0;1492.0;1492.0;1144.0;1244.0;1492.0;708.0 2 39.0221:[C]([C])[C];41.0381:[C]([C])[C];43.0541:[C]([C])[C];65.0392:[C]([C])[C][C]=[C];71.0853:[C]([C])[C][C][C];72.0879:[C]([C])[C][C][C];93.0332:[C]([C])[C][C]=[C][C]=O;111.0442:[C]1[C][C]([C])OC([C]1)=O;219.1011:[C]([C])[C]1[C]=[C]C([C]([C])[C]1[C][C][C]O[C]=O)=O 306.183109312 CNP0288375 C18H26O4 39.0221:[C3H4-H]+;41.0381:[C3H6-H]+;43.0541:[C3H6]+H+;65.0392:[C5H6-H]+;71.0853:[C5H9+H]+H+;72.0879:[C5H9+2H]+H+;93.0332:[C6H6O-H]+;111.0442:[C6H7O2]+;219.1011:[C13H16O3-H]+ UHFFFAOYSA UXKPJFAFIVQXBC 12.382878959569693 39.0221_4.5;41.0381_8.3;43.0541_15.4;65.0392_5.4;71.0853_163.5;72.0879_9.1;93.0332_23.6;111.0442_6.7;219.1011_7.6 9 25 1164 1164_CNP0288375 0.2866677872503884 0.091747326358645 InChI=1S/C16H23N3O3/c20-15-13(18-9-11-5-1-2-6-17-11)12-10-21-16(22-12)14(15)19-7-3-4-8-19/h1-2,5-6,12-16,18,20H,3-4,7-10H2/p+1 1224.0;753.0;653.0;1530.0;665.0;405.0;2020.0;696.0 2 39.0221:[c][c][c];41.0381:[C]([C])[C];43.0541:[C]([C])[C];65.0392:[c][c][c][c][C];72.0879:[C]1[C][C][N][C]1;111.0442:[c]([C][N][C][C][O])[n+][c];151.0959:[c]1[c][c]c([C][N][C][C][O])[n+][c]1;219.1011:[c]1[c][c]c([C][N][C]2[C]3[C]O[C]([C][C]2)O3)[n+][c]1 306.18121804809 CNP0037870 C16H24N3O3+ 39.0221:[C3H3]+;41.0381:[C3H6-H]+;43.0541:[C3H6]+H+;65.0392:[C5H5]+;72.0879:[C4H8N+H]+H+;111.0442:[C5H8N2O-H]+;151.0959:[C8H11N2O]+;219.1011:[C12H14N2O2]+H+ UHFFFAOYSA BXOVPKHZCWLPAG 12.38200212653021 39.0221_4.5;41.0381_8.3;43.0541_15.4;65.0392_5.4;72.0879_9.1;111.0442_6.7;151.0959_10.0;219.1011_7.6 8 25 1164 1164_CNP0037870 0.2691184612687657 0.0848380727628976 InChI=1S/C16H23N3O3/c20-15-13(18-9-11-3-5-17-6-4-11)12-10-21-16(22-12)14(15)19-7-1-2-8-19/h3-6,12-16,18,20H,1-2,7-10H2/p+1 1529.0;753.0;653.0;1530.0;665.0;405.0;696.0 2 39.0221:[c]([c])[C];41.0381:[C]([C])[C];43.0541:[C]([C])[C];65.0392:[c][c]c([c])[C];72.0879:[C]1[C][C][N][C]1;151.0959:[c]1[c]c([c][c][n+]1)[C][N][C][C][O];219.1011:[c]1[c]c([c][c][n+]1)[C][N][C]2[C]3[C]O[C]([C][C]2)O3 306.18121804809 CNP0304425 C16H24N3O3+ 39.0221:[C3H3]+;41.0381:[C3H6-H]+;43.0541:[C3H6]+H+;65.0392:[C5H5]+;72.0879:[C4H8N+H]+H+;151.0959:[C8H11N2O]+;219.1011:[C12H14N2O2]+H+ UHFFFAOYSA CQGOCSGITJFNBX 11.44954560588067 39.0221_4.5;41.0381_8.3;43.0541_15.4;65.0392_5.4;72.0879_9.1;151.0959_10.0;219.1011_7.6 7 25 1164 1164_CNP0304425 0.26708333219031466 0.0809164754667723 InChI=1S/C13H26N2O6/c1-8(13(19)20)5-6-14-12(18)11(17)10(16)9(7-21-4)15(2)3/h8-11,16-17H,5-7H2,1-4H3,(H,14,18)(H,19,20) 896.0;696.0;696.0;796.0;753.0;808.0 2 39.0221:[C]([C])[C];41.0381:[C]([C])[C];43.0541:[C]([C])[C];72.0879:[C]([C])N([C])[C];189.0569:[C]([C][C]C(=O)[O])N=C([C]([C][O])[O])[O];219.1011:[C]([C][C]([C])C(=O)[O])N=C([C]([C]([C])[O])[O])[O] 306.179086552 CNP0356737 C13H26N2O6 39.0221:[C3H5-2H]+;41.0381:[C3H5]+;43.0541:[C3H5+H]+H+;72.0879:[C4H8N+H]+H+;189.0569:[C7H11NO5]+;219.1011:[C9H15NO5+H]+H+ UHFFFAOYSA FZGZSMWACJEAKR 10.92029611178417 39.0221_4.5;41.0381_8.3;43.0541_15.4;72.0879_9.1;189.0569_6.1;219.1011_7.6 6 25 1164 1164_CNP0356737 0.29738806487772296 0.0791620477659708 InChI=1S/C18H26O4/c1-11(17(20)21-5)14-6-8-18(4)9-7-16(22-13(3)19)12(2)15(18)10-14/h14,16H,1,6-10H2,2-5H3 1044.0;1044.0;1144.0;1244.0;1144.0;1592.0;1492.0;1156.0;796.0;1856.0 2 39.0221:[C](=[C])[C];41.0381:[C]([C])[C];43.0541:[C]([C])[C];65.0392:[C](=[C])[C]([C])[C];71.0853:[C]([C])[C]([C])[C];72.0879:[C]([C])[C]([C])[C];85.101:[C]([C])[C]([C])[C][C];93.0332:C(=[C])([C]([C])[C])[C]=O;111.0442:C(=[C])([C][C])C(=O)O[C];122.0323:C(=[C])([C][C][C])C(=O)O[C] 306.183109312 CNP0292228 C18H26O4 39.0221:[C3H3]+;41.0381:[C3H5]+;43.0541:[C3H5+H]+H+;65.0392:[C5H7-2H]+;71.0853:[C5H9+H]+H+;72.0879:[C5H9+2H]+H+;85.101:[C6H11+H]+H+;93.0332:[C6H6O-H]+;111.0442:[C6H8O2-H]+;122.0323:[C7H8O2-2H]+ UHFFFAOYSA ZZAYEDCFAAESIL 10.683522699584122 39.0221_4.5;41.0381_8.3;43.0541_15.4;65.0392_5.4;71.0853_163.5;72.0879_9.1;85.101_4.6;93.0332_23.6;111.0442_6.7;122.0323_14.5 10 25 1164 1164_CNP0292228 0.285413350614508 0.0732929792790722 InChI=1S/C18H26O4/c1-10-8-15(22-12(3)19)18-11(2)13(16(20)21-5)9-17(18,4)7-6-14(10)18/h9-11,14-15H,6-8H2,1-5H3 1408.0;796.0;696.0;1256.0;1756.0;1756.0;796.0 2 39.0221:[C]([C])[C];41.0381:[C]([C])[C];43.0541:[C]([C])[C];71.0853:[C]([C])([C])[C][C];85.101:[C][C][C][C]([C])[C];111.0442:[C]([C])C(=[C])C(=O)O[C];219.1011:[C]1[C][C]C2([C]([C])C(=[C]C12[C])C(=O)O[C])[C][O] 306.183109312 CNP0240882 C18H26O4 39.0221:[C3H4-H]+;41.0381:[C3H6-H]+;43.0541:[C3H6]+H+;71.0853:[C5H9+H]+H+;85.101:[C6H11+H]+H+;111.0442:[C6H8O2-H]+;219.1011:[C13H17O3-2H]+ UHFFFAOYSA NQYWCGLNDMRPDO 9.891447100547536 39.0221_4.5;41.0381_8.3;43.0541_15.4;71.0853_163.5;85.101_4.6;111.0442_6.7;219.1011_7.6 7 25 1164 1164_CNP0240882 0.2855043033775079 0.0701121466198006 InChI=1S/C18H26O4/c1-11-10-12-14-16(2,15(20)21-12)7-5-8-17(14,3)18(11)9-4-6-13(19)22-18/h11-12,14H,4-10H2,1-3H3 1492.0;796.0;696.0;1256.0;1492.0;1044.0 2 39.0221:[C]([C])[C];41.0381:[C]([C])[C];43.0541:[C]([C])[C];71.0853:[C][C][C][C][C];111.0442:[C]1[C][C][C]([C])OC1=O;219.1011:[C]1[C][C]C2([C])[C]3[C]([C][C][C]2[O])OC(C13[C])=O 306.183109312 CNP0240149 C18H26O4 39.0221:[C3H4-H]+;41.0381:[C3H6-H]+;43.0541:[C3H6]+H+;71.0853:[C5H9+H]+H+;111.0442:[C6H7O2]+;219.1011:[C13H17O3-2H]+ UHFFFAOYSA AKCKRZRPYZPWJE 9.462169449477033 39.0221_4.5;41.0381_8.3;43.0541_15.4;71.0853_163.5;111.0442_6.7;219.1011_7.6 6 25 1164 1164_CNP0240149 0.2770246330901142 0.0693930377846287 InChI=1S/C18H26O4/c1-2-16(19)12-8-6-7-10-14-17(20)13-9-4-3-5-11-15-18(21)22/h6-8,10,12,14H,2-5,9,11,13,15H2,1H3,(H,21,22) 896.0;696.0;696.0;960.0;696.0;796.0;696.0;796.0 2 39.0221:[C]([C])[C];41.0381:[C]([C])[C];43.0541:[C]([C])[C];65.0392:[C](=[C][C])[C]=[C];71.0853:[C]([C][C])[C][C];72.0879:[C]([C][C])[C][C];85.101:[C]([C][C][C])[C][C];93.0332:[C]=[C][C]=[C]C([C])=O 306.183109312 CNP0347221 C18H26O4 39.0221:[C3H5-2H]+;41.0381:[C3H5]+;43.0541:[C3H6]+H+;65.0392:[C5H5]+;71.0853:[C5H10]+H+;72.0879:[C5H10+H]+H+;85.101:[C6H12]+H+;93.0332:[C6H6O-H]+ UHFFFAOYSA PQPRTPXWQQQKJC 9.365120222216731 39.0221_4.5;41.0381_8.3;43.0541_15.4;65.0392_5.4;71.0853_163.5;72.0879_9.1;85.101_4.6;93.0332_23.6 8 25 1164 1164_CNP0347221 0.2737840115966743 0.0676399197177489 InChI=1S/C18H26O4/c1-11-6-7-17(21-5)12(2)16(20)8-15-14(11)9-18(15,4)10-22-13(3)19/h14-15,17H,1-2,6-10H2,3-5H3 796.0;696.0;1144.0;1044.0;1156.0;1156.0;796.0 2 39.0221:[C](=[C])[C];41.0381:[C](=[C])[C];43.0541:[C]([C])[C];65.0392:[C]([C])[C][C]=[C];93.0332:C(=[C])(C([C])=O)[C][C];111.0442:C(=[C])([C]=O)[C]([C])O[C];219.1011:[C](=[C])[C]1[C]C([C])([C]O[C]=O)[C]1[C]C([C]=[C])=O 306.183109312 CNP0172621 C18H26O4 39.0221:[C3H4-H]+;41.0381:[C3H4]+H+;43.0541:[C3H5+H]+H+;65.0392:[C5H6-H]+;93.0332:[C6H6O-H]+;111.0442:[C6H8O2-H]+;219.1011:[C13H15O3]+ UHFFFAOYSA DZYFVCXNJAYEPO 9.128523555112665 39.0221_4.5;41.0381_8.3;43.0541_15.4;65.0392_5.4;93.0332_23.6;111.0442_6.7;219.1011_7.6 7 25 1164 1164_CNP0172621 0.2783195608633309 0.0660988723196571 InChI=1S/C18H26O4/c1-12-6-5-7-14(10-21-4)17(20)8-16-15(12)9-18(16,3)11-22-13(2)19/h7,15-16H,1,5-6,8-11H2,2-4H3 796.0;696.0;1060.0;1156.0;1156.0;1156.0;796.0 2 39.0221:[C](=[C])[C];41.0381:[C](=[C])[C];43.0541:[C][C][C];65.0392:[C][C][C]=[C][C];93.0332:[C]([C])=C([C])C([C])=O;111.0442:[C]([C])=C([C]O[C])[C]=O;219.1011:C([C])(=O)O[C]C1([C])[C][C][C]1[C]C(C(=[C])[C])=O 306.183109312 CNP0233412 C18H26O4 39.0221:[C3H4-H]+;41.0381:[C3H4]+H+;43.0541:[C3H5+H]+H+;65.0392:[C5H6-H]+;93.0332:[C6H6O-H]+;111.0442:[C6H8O2-H]+;219.1011:[C13H16O3-H]+ UHFFFAOYSA KCFAQTZVEDBYAS 8.920547443790722 39.0221_4.5;41.0381_8.3;43.0541_15.4;65.0392_5.4;93.0332_23.6;111.0442_6.7;219.1011_7.6 7 25 1164 1164_CNP0233412 0.2826704434304692 0.0659650250132161 InChI=1S/C18H26O4/c1-10(21-12(3)19)6-7-15-17(4)8-13-11(2)16(20)22-14(13)9-18(15,17)5/h10,13-15H,2,6-9H2,1,3-5H3 1244.0;808.0;708.0;1244.0;1156.0;1256.0;1592.0;1516.0;696.0 2 39.0221:[C]([C])[C];41.0381:[C]([C])[C];43.0541:[C]([C])[C];65.0392:[C]1([C])[C][C]1[C];71.0853:[C]([C][C][C])[C];72.0879:[C]([C][C][C])[C];85.101:[C]([C])([C])[C]([C])[C];93.0332:C(=[C])([C][C][C])[C]=O;111.0442:C1(=[C])[C][C]([C])OC1=O 306.183109312 CNP0082031 C18H26O4 39.0221:[C3H5-2H]+;41.0381:[C3H6-H]+;43.0541:[C3H6]+H+;65.0392:[C5H7-2H]+;71.0853:[C5H9+H]+H+;72.0879:[C5H9+2H]+H+;85.101:[C6H10+2H]+H+;93.0332:[C6H6O-H]+;111.0442:[C6H6O2]+H+ UHFFFAOYSA USWATMHRMOTLRP 8.902483727944611 39.0221_4.5;41.0381_8.3;43.0541_15.4;65.0392_5.4;71.0853_163.5;72.0879_9.1;85.101_4.6;93.0332_23.6;111.0442_6.7 9 25 1164 1164_CNP0082031 0.28126036505765234 0.0471505511956589 InChI=1S/C18H26O4/c1-16(10-15(21)22)13-5-4-11-12(19)6-8-17(11,2)18(13,3)9-7-14(16)20/h11,13H,4-10H2,1-3H3,(H,21,22) 1244.0;1044.0;1144.0;1592.0;1244.0;1056.0;1256.0 2 39.0221:[C]([C])[C];41.0381:[C]([C])[C];43.0541:[C]([C])[C];85.101:[C][C][C][C]([C])[C];93.0332:[C]1[C]C([C]([C])[C]1)=O;111.0442:C([C])([C]([C])[C][C]=O)=O;122.0323:[C][C]C([C]([C])[C][C]=O)=O 306.183109312 CNP0323942 C18H26O4 39.0221:[C3H5-2H]+;41.0381:[C3H5]+;43.0541:[C3H5+H]+H+;85.101:[C6H10+2H]+H+;93.0332:[C6H7O-2H]+;111.0442:[C6H6O2]+H+;122.0323:[C7H8O2-2H]+ UHFFFAOYSA AMBRJIMESGEXMH 6.363326849324686 39.0221_4.5;41.0381_8.3;43.0541_15.4;85.101_4.6;93.0332_23.6;111.0442_6.7;122.0323_14.5 7 25 1164 1164_CNP0323942 0.26250588634240746 0.047137612649792 InChI=1S/C18H26O4/c1-15-5-3-13(20)8-12(15)2-6-16-9-17(21,7-4-14(15)16)18(22,10-16)11-19/h3,5,12,14,19,21-22H,2,4,6-11H2,1H3 1439.0;1392.0;1492.0;1492.0;1592.0;1592.0;1044.0 2 39.0221:[C]=[C][C];41.0381:[C]([C])[C];43.0541:[C]([C])[C];65.0392:[C](=[C])[C]([C])[C];71.0853:[C][C][C][C][C];85.101:[C][C][C]([C])[C][C];93.0332:[C]1=[C]C([C][C][C]1)=O 306.183109312 CNP0078677 C18H26O4 39.0221:[C3H2]+H+;41.0381:[C3H5]+;43.0541:[C3H5+H]+H+;65.0392:[C5H6-H]+;71.0853:[C5H8+2H]+H+;85.101:[C6H10+2H]+H+;93.0332:[C6H5O]+ UHFFFAOYSA XWOCMLGYYIIDPY 6.361580693782103 39.0221_4.5;41.0381_8.3;43.0541_15.4;65.0392_5.4;71.0853_163.5;85.101_4.6;93.0332_23.6 7 25 1164 1164_CNP0078677 0.26819919550422167 0.0427989283865873 InChI=1S/C18H26O4/c1-16-7-3-8-17(2,15(20)21)12(16)6-9-18-10-11(14(19)22-18)4-5-13(16)18/h11-13H,3-10H2,1-2H3,(H,20,21) 1144.0;796.0;696.0;1244.0;1592.0;1392.0 2 39.0221:[C]([C])[C];41.0381:[C][C][C];43.0541:[C][C][C];71.0853:[C][C][C][C][C];85.101:[C]([C][C])[C]([C])[C];111.0442:[C]1([C])[C][C]([C])OC1=O 306.183109312 CNP0285910 C18H26O4 39.0221:[C3H4-H]+;41.0381:[C3H6-H]+;43.0541:[C3H6]+H+;71.0853:[C5H8+2H]+H+;85.101:[C6H10+2H]+H+;111.0442:[C6H7O2]+ UHFFFAOYSA FDHDJFKBIUMVQY 5.776042129275682 39.0221_4.5;41.0381_8.3;43.0541_15.4;71.0853_163.5;85.101_4.6;111.0442_6.7 6 25 1164 1164_CNP0285910 0.27023205596112615 0.0368656294476207 InChI=1S/C18H26O4/c1-13(21-15(3)19)5-7-17-9-11-18(12-10-17)8-6-14(2)22-16(4)20/h9-14H,5-8H2,1-4H3 1572.0;808.0;708.0;1572.0;1784.0;1672.0 2 39.0221:[c]([C])[c];41.0381:[C]([C])[C];43.0541:[C]([C])[C];65.0392:[c][c]c([C])[c];71.0853:[C]([C][C][C])[c];111.0442:[C]([C][C]OC([C])=O)[c] 306.183109312 CNP0304634 C18H26O4 39.0221:[C3H3]+;41.0381:[C3H6-H]+;43.0541:[C3H6]+H+;65.0392:[C5H5]+;71.0853:[C5H8+2H]+H+;111.0442:[C6H8O2-H]+ UHFFFAOYSA KLOYZTASLWUIKP 4.975298140372489 39.0221_4.5;41.0381_8.3;43.0541_15.4;65.0392_5.4;71.0853_163.5;111.0442_6.7 6 25 1164 1164_CNP0304634 0.2739082543581056 0.0301739411688949 InChI=1S/C21H24NO/c1-16-9-10-18-12-20(16)21(23-15-18)19-8-5-11-22(14-19)13-17-6-3-2-4-7-17/h2-9,11,14,18,20-21H,10,12-13,15H2,1H3/q+1 796.0;696.0;1756.0;1224.0;1604.0 2 39.0221:[C]([C])=[C];41.0381:[C]([C])=[C];43.0541:[C]([C])[C];65.0392:[c]([c][c][c])[c];71.0853:[C]([C])([C][C])[C] 306.18524080809 CNP0360751 C21H24NO+ 39.0221:[C3H4-H]+;41.0381:[C3H4]+H+;43.0541:[C3H5+H]+H+;65.0392:[C5H5]+;71.0853:[C5H8+2H]+H+ UHFFFAOYSA TZFCVBGVAMRQAM 4.072203720232454 39.0221_4.5;41.0381_8.3;43.0541_15.4;65.0392_5.4;71.0853_163.5 5 25 1164 1164_CNP0360751 0.25976227048568595 0.0074023651705881 InChI=1S/C19H22N4/c1-3-14-10-16-5-7-18(22-16)19-8-6-17(23-19)11-15-4-2-13(21-15)9-12(1)20-14/h9-11,18-19,22H,1-8H2 1349.0;1306.0;1449.0;1406.0 2 39.0221:[C]([C])=[C];41.0381:[C]([C])[C];43.0541:[C]([C])[C];65.0392:[C]([C][C]=[C])[C] 306.184446704 CNP0085495 C19H22N4 39.0221:[C3H3]+;41.0381:[C3H4]+H+;43.0541:[C3H5+H]+H+;65.0392:[C5H6-H]+ UHFFFAOYSA WUPRCGRRQUZFAB 0.9990056922780222 39.0221_4.5;41.0381_8.3;43.0541_15.4;65.0392_5.4 4 25 1164 1164_CNP0085495 0.244397114410657 0.0072680993109058 InChI=1S/C19H22N4/c1-3-14-10-16-5-7-18(22-16)19-8-6-17(23-19)11-15-4-2-13(21-15)9-12(1)20-14/h9-11,18-20H,1-8H2 1349.0;1306.0;1449.0;1570.0 2 39.0221:[C]([C])=[C];41.0381:[C]([C])[C];43.0541:[C]([C])[C];65.0392:[C]([C][C])[C]=[C] 306.184446704 CNP0047778 C19H22N4 39.0221:[C3H3]+;41.0381:[C3H4]+H+;43.0541:[C3H5+H]+H+;65.0392:[C5H5]+ UHFFFAOYSA PXOPDYTVWWQZEK 0.9808854894766073 39.0221_4.5;41.0381_8.3;43.0541_15.4;65.0392_5.4 4 25 1164 1164_CNP0047778 0.24453122148872947 1.0 InChI=1S/C13H18O5/c1-3-5-9(14)12-8(13(16)17)7-10(15)11(18-12)6-4-2/h3-7,9-12,14-15H,1-2H3,(H,16,17) 1532.0;1332.0;1432.0;808.0;1156.0;1156.0;1520.0;1244.0;1532.0;1056.0;796.0;1144.0;808.0;808.0;696.0;1068.0;1420.0;448.0;708.0;348.0;448.0;1639.0;720.0;360.0;460.0 2 77.0381:[C]([C])=[C][C][C][C];79.0547:[C]([C])=[C][C][C][C];81.0699:[C]([C])=[C][C][C][C];83.0499:[C]([C])=[C][C][C][O];87.0444:[C](=[C])[C]([C][O])[O];107.0489:[C]([C])=[C][C]([C][C]=[C])[O];109.0287:[C]([C])=[C][C]([C]([C])[O])[O];111.044:[C]([C])=[C][C]O[C][C][O];121.0276:[C]([C])=[C][C][C][C]C(=O)[O];125.0598:[C]([C])=[C][C]([C]([C]=[C])[O])[O];135.0446:[C]([C])=[C][C]1[C]([C]=[C][C]O1)[O];141.0921:[C]([C])=[C][C]O[C][C]([C]=[C])[O];153.0542:[C]([C])=[C][C]([C]C(=[C])C(=O)[O])[O];163.0368:[C]([C])=[C][C]1[C][C]=C([C]O1)C(=O)[O];169.0466:[C](=[C])[C]1[C]([C]=C([C]O1)C(=O)[O])[O];181.0492:[C]([C])=[C][C][C](C(=[C][C][O])C(=O)[O])[O];181.1212:[C]([C])=[C][C][C]O[C]([C]=[C][C])[C]([C])[O];182.0547:[C]([C])=[C][C]1[C]([C]=C([C]O1)C(=O)[O])[O];191.1064:[C]([C])=[C][C][C]1[C]=[C][C]([C]([C]=[C][C])O1)[O];209.1171:[C]([C])=[C][C]([C]1[C]=[C][C]([C]([C]=[C][C])O1)[O])[O];210.121:[C]([C])=[C][C]([C]1[C]=[C][C]([C]([C]=[C][C])O1)[O])[O];211.122:[C]([C])=[C][C]([C](C(=[C])[C][O])O[C][C]=[C][C])[O];219.1002:[C]([C])=[C][C][C]1C(=[C][C][C]([C]=[C][C])O1)C(=O)[O];237.1116:[C]([C])=[C][C][C]1C(=[C][C]([C]([C]=[C][C])O1)[O])C(=O)[O];238.1145:[C]([C])=[C][C][C]1C(=[C][C]([C]([C]=[C][C])O1)[O])C(=O)[O] 254.115423676 CNP0234362 C13H18O5 77.0381:[C6H7-2H]+;79.0547:[C6H7]+;81.0699:[C6H7+H]+H+;83.0499:[C5H8O-H]+;87.0444:[C4H5O2+H]+H+;107.0489:[C7H8O-H]+;109.0287:[C6H7O2-2H]+;111.044:[C6H9O2-2H]+;121.0276:[C7H7O2-2H]+;125.0598:[C7H8O2]+H+;135.0446:[C8H8O2-H]+;141.0921:[C8H11O2+H]+H+;153.0542:[C8H10O3-H]+;163.0368:[C9H8O3-H]+;169.0466:[C8H8O4]+H+;181.0492:[C9H9O4]+;181.1212:[C11H15O2+H]+H+;182.0547:[C9H11O4-H]+;191.1064:[C12H14O2]+H+;209.1171:[C12H16O3]+H+;210.121:[C12H16O3+H]+H+;211.122:[C12H16O3+2H]+H+;219.1002:[C13H14O3]+H+;237.1116:[C13H16O4]+H+;238.1145:[C13H16O4+H]+H+ UHFFFAOYSA ZJPNWNNXUHAYDP 472.32941640772486 77.0381_19.4;79.0547_23.1;81.0699_18.4;83.0499_59.3;87.0444_19.4;107.0489_90.5;109.0287_12.5;111.044_109.3;121.0276_14.7;125.0598_19.4;135.0446_30.6;141.0921_12.8;153.0542_149.9;163.0368_14.7;169.0466_15.0;181.0492_37.5;181.1212_24.0;182.0547_12.5;191.1064_115.5;209.1171_999.0;210.121_96.8;211.122_19.0;219.1002_26.2;237.1116_103.0;238.1145_24.0 25 47 786 786_CNP0234362 1.0 0.9988708479223396 InChI=1S/C13H18O5/c1-8(7-11(14)15)5-4-6-9(2)12(16)10(3)13(17)18/h4-7,10,12,16H,1-3H3,(H,14,15)(H,17,18) 1060.0;960.0;1160.0;960.0;448.0;1160.0;960.0;448.0;796.0;972.0;696.0;960.0;348.0;612.0;796.0;1172.0;908.0;796.0;696.0;1172.0;708.0;348.0;448.0;720.0;360.0;460.0 2 77.0381:[C](=[C][C])C([C])=[C];79.0547:[C](=[C][C])C([C])=[C];81.0699:[C](=[C][C])C([C])=[C];83.0499:[C]([C])=C([C])[C][O];87.0444:[C]([C])=[C]C(=O)[O];91.0543:[C](=[C][C]=[C][C])[C][C];93.0701:[C](=[C][C]=[C][C])[C][C];105.0456:[C]([C])([C][O])C(=O)[O];105.0701:[C](=[C][C]=[C][C])C([C])=[C];107.0489:[C](=[C][C])C([C])=[C][C]=O;107.0851:[C](=[C][C]=[C][C])C([C])=[C];109.0287:[C](=[C][C])[C]=[C]C(=O)[O];111.044:[C](=[C])C([C])=[C]C(=O)[O];125.0598:[C](=[C][C])C([C])=[C]C(=O)[O];135.0446:[C](=[C][C]=[C][C])[C]=[C]C(=O)[O];141.0921:[C]([C])=C([C])[C][C]([C])C(=O)[O];149.059:[C]=[C][C]=C([C])[C][C]([C])C(=O)[O];153.0542:[C]=[C][C]=[C][C]([C]([C])C(=O)[O])[O];163.1131:[C](=[C][C]=C([C])[C]([C][C])[O])C([C])=[C];181.1212:[C](=[C][C]=C([C])[C][C]([C])C(=O)[O])[C][C];191.1064:[C](=[C][C]=C([C])[C][C]([C])C(=O)[O])C([C])=[C];209.1171:[C](=[C][C]=C([C])[C]([C]([C])C(=O)[O])[O])C([C])=[C];210.121:[C](=[C][C]=C([C])[C]([C]([C])C(=O)[O])[O])C([C])=[C];219.1002:[C](=[C][C]=C([C])[C][C]([C])C(=O)[O])C([C])=[C][C]=O;237.1116:[C](=[C][C]=C([C])[C]([C]([C])C(=O)[O])[O])C([C])=[C][C]=O;238.1145:[C](=[C][C]=C([C])[C]([C]([C])C(=O)[O])[O])C([C])=[C][C]=O 254.115423676 CNP0363181 C13H18O5 77.0381:[C6H6-H]+;79.0547:[C6H6]+H+;81.0699:[C6H6+2H]+H+;83.0499:[C5H7O]+;87.0444:[C4H5O2+H]+H+;91.0543:[C7H9-2H]+;93.0701:[C7H9]+;105.0456:[C4H7O3+H]+H+;105.0701:[C8H10-H]+;107.0489:[C7H6O]+H+;107.0851:[C8H10]+H+;109.0287:[C6H5O2]+;111.044:[C6H7O2]+;125.0598:[C7H8O2]+H+;135.0446:[C8H8O2-H]+;141.0921:[C8H10O2+2H]+H+;149.059:[C9H11O2-2H]+;153.0542:[C8H10O3-H]+;163.1131:[C11H14O]+H+;181.1212:[C11H14O2+2H]+H+;191.1064:[C12H14O2]+H+;209.1171:[C12H16O3]+H+;210.121:[C12H16O3+H]+H+;219.1002:[C13H14O3]+H+;237.1116:[C13H16O4]+H+;238.1145:[C13H16O4+H]+H+ UHFFFAOYSA GQDNQARAYQKEDE 471.796084665848 77.0381_19.4;79.0547_23.1;81.0699_18.4;83.0499_59.3;87.0444_19.4;91.0543_40.6;93.0701_17.2;105.0456_13.4;105.0701_46.8;107.0489_90.5;107.0851_21.9;109.0287_12.5;111.044_109.3;125.0598_19.4;135.0446_30.6;141.0921_12.8;149.059_29.3;153.0542_149.9;163.1131_17.5;181.1212_24.0;191.1064_115.5;209.1171_999.0;210.121_96.8;219.1002_26.2;237.1116_103.0;238.1145_24.0 26 47 786 786_CNP0363181 0.9976606484012415 0.9630678135527642 InChI=1S/C13H18O5/c1-7(14)8(4-11(17)18)12-9(15)5-13(2,3)6-10(12)16/h8,15H,4-6H2,1-3H3,(H,17,18) 696.0;796.0;1420.0;1320.0;796.0;1056.0;1044.0;1508.0;1156.0;708.0;348.0;448.0;1256.0;720.0;360.0;1420.0;460.0;1144.0;1044.0;696.0;448.0;1044.0 2 57.0693:[C]([C])([C])[C];79.0547:[C][C]C([C])([C])[C];81.0699:[C][C]C([C])([C])[C];83.0499:[C]([C][C]([C])[C])=O;87.0444:[C]([C]C(=O)[O])[C];107.0489:[C][C]C([C])([C])[C][C]=O;109.0287:C([C])([C]([C])[C]=[C][O])=O;111.044:C([C])([C][C]=C([C])[O])=O;125.0598:C=1([C][C]([C])[C]C([C]1)=O)[O];141.0921:C=1([C]C([C])([C])[C]C([C]1)=O)[O];153.0542:C([C])([C]C(=C([C])[O])C([C])=O)=O;169.0466:C([C])([C]([C]C(=O)[O])[C]=C([C])[O])=O;181.0492:C([C])([C]([C]C(=O)[O])C(=[C])C([C])=O)=O;181.1212:C([C])([C]([C])[C]=C([C]C([C])([C])[C])[O])=O;182.0547:C([C])([C]([C]C(=O)[O])C(=[C])C([C])=O)=O;191.1064:C([C])([C]([C])C1=[C][C]C([C])([C])[C]C1=O)=O;209.1171:C([C])([C]([C])C1=C([C]C([C])([C])[C]C1=O)[O])=O;210.121:C([C])([C]([C])C1=C([C]C([C])([C])[C]C1=O)[O])=O;211.122:C([C])([C]([C]C(=O)[O])[C]=[C][C]C([C])([C])[C])=O;219.1002:C([C])([C]([C][C]=O)C1=[C][C]C([C])([C])[C]C1=O)=O;237.1116:C([C])([C]([C]C(=O)[O])C1=[C][C]C([C])([C])[C]C1=O)=O;238.1145:C([C])([C]([C]C(=O)[O])C1=[C][C]C([C])([C])[C]C1=O)=O 254.115423676 CNP0076962 C13H18O5 57.0693:[C4H8]+H+;79.0547:[C6H8-H]+;81.0699:[C6H8]+H+;83.0499:[C5H8O-H]+;87.0444:[C4H4O2+2H]+H+;107.0489:[C7H8O-H]+;109.0287:[C6H6O2-H]+;111.044:[C6H7O2]+;125.0598:[C7H8O2]+H+;141.0921:[C8H11O2+H]+H+;153.0542:[C8H9O3]+;169.0466:[C8H10O4-H]+;181.0492:[C9H8O4]+H+;181.1212:[C11H16O2]+H+;182.0547:[C9H8O4+H]+H+;191.1064:[C12H14O2]+H+;209.1171:[C12H16O3]+H+;210.121:[C12H16O3+H]+H+;211.122:[C12H16O3+2H]+H+;219.1002:[C13H14O3]+H+;237.1116:[C13H16O4]+H+;238.1145:[C13H16O4+H]+H+ UHFFFAOYSA JSHYQFFZRQCDTK 454.8852583364407 57.0693_13.7;79.0547_23.1;81.0699_18.4;83.0499_59.3;87.0444_19.4;107.0489_90.5;109.0287_12.5;111.044_109.3;125.0598_19.4;141.0921_12.8;153.0542_149.9;169.0466_15.0;181.0492_37.5;181.1212_24.0;182.0547_12.5;191.1064_115.5;209.1171_999.0;210.121_96.8;211.122_19.0;219.1002_26.2;237.1116_103.0;238.1145_24.0 22 47 786 786_CNP0076962 0.979071751567822 0.8955533817008331 InChI=1S/C16H15NO2/c18-16(19)15-14(12-6-2-1-3-7-12)10-9-13-8-4-5-11-17(13)15/h1-3,6-7,9-10H,4-5,8,11H2/p+1 653.0;348.0;448.0;1784.0;2142.0;1013.0;1113.0;1324.0;1324.0;2242.0;348.0;448.0;1224.0;1203.0;2648.0;360.0;460.0;2549.0;1001.0;2549.0;1672.0;1001.0;1001.0 2 57.0693:[C]([C][C])[C];77.0381:[c]1[c][c][c][c][c]1;79.0547:[c]1[c][c][c][c][c]1;81.0699:[C]([C][C][c][c])[C];91.0543:[c]1[c][c][c]c([c]1)-[c];93.0701:[C]([C][C][c][c][c])[C];103.0527:[c]1[c][c][c]c([c]1)-[c][c];105.0701:[c]([c])c([c][c])-[c][c][c];109.0287:[c]([c])[c]-[c][c]C(=O)[O];121.0276:[c]1[c][c][n+]c([c]1)C(=O)[O];135.0446:[c]([c])c([c][c])-[c][c]C(=O)[O];145.1005:[C]1[C][C]c2[c][c]c(-[c])[c][n+]2[C]1;149.059:[C]([C])c1[c][c][c]c(C(=O)[O])[n+]1;153.0542:[c]1[c][c][c]c([c]1)-c2[c][c][c][n+][c]2;169.0466:[C]1[C][C]c2[c][c]c(-[c])c([C]=O)[n+]2[C]1;181.0492:[c]1[c][c][c]c([c]1)-c2[c][c][c][n+]c2[C]=O;182.0547:[c]1[c][c][c]c([c]1)-c2[c][c][c][n+]c2[C]=O;191.1064:[C]1[C][C]c2[c][c]c(-[c])c(C(=O)[O])[n+]2[C]1;209.1171:[c]1[c][c][c]c([c]1)-c2[c][c]c3[C][C][C][C][n+]3[c]2;210.121:[c]1[c][c][c]c([c]1)-c2[c][c]c3[C][C][C][C][n+]3[c]2;219.1002:[c]1[c][c][c]c([c]1)-c2[c][c]c3[C][C][C][C][n+]3c2[C];237.1116:[c]1[c][c][c]c([c]1)-c2[c][c]c3[C][C][C][C][n+]3c2[C]=O;238.1145:[c]1[c][c][c]c([c]1)-c2[c][c]c3[C][C][C][C][n+]3c2[C]=O 254.11755517209 CNP0371706 C16H16NO2+ 57.0693:[C4H8]+H+;77.0381:[C6H5]+;79.0547:[C6H5+H]+H+;81.0699:[C6H9]+;91.0543:[C7H5+H]+H+;93.0701:[C7H10-H]+;103.0527:[C8H6]+H+;105.0701:[C8H6+2H]+H+;109.0287:[C6H3O2+H]+H+;121.0276:[C6H3NO2]+;135.0446:[C8H5O2+H]+H+;145.1005:[C10H9N+H]+H+;149.059:[C8H7NO2]+;153.0542:[C11H6N]+H+;169.0466:[C11H9NO-2H]+;181.0492:[C12H6NO]+H+;182.0547:[C12H6NO+H]+H+;191.1064:[C11H11NO2+H]+H+;209.1171:[C15H14N]+H+;210.121:[C15H14N+H]+H+;219.1002:[C16H14N-H]+;237.1116:[C16H14NO]+H+;238.1145:[C16H14NO+H]+H+ UHFFFAOYSA FTVBYMZJTQJEGA 422.996206140719 57.0693_13.7;77.0381_19.4;79.0547_23.1;81.0699_18.4;91.0543_40.6;93.0701_17.2;103.0527_13.4;105.0701_46.8;109.0287_12.5;121.0276_14.7;135.0446_30.6;145.1005_23.1;149.059_29.3;153.0542_149.9;169.0466_15.0;181.0492_37.5;182.0547_12.5;191.1064_115.5;209.1171_999.0;210.121_96.8;219.1002_26.2;237.1116_103.0;238.1145_24.0 23 47 786 786_CNP0371706 0.9554997867607478 0.8739609944277512 InChI=1S/C13H18O5/c1-9(14)5-3-4-6-11(15)12-7-10(17-2)8-13(16)18-12/h7-9,14H,3-6H2,1-2H3 696.0;908.0;796.0;1520.0;1256.0;1056.0;1056.0;1256.0;1056.0;1256.0;972.0;1256.0;1044.0;708.0;448.0;348.0;1268.0;348.0;1168.0;808.0;708.0;708.0;1280.0;360.0;460.0 2 57.0693:[C]([C][C])[C];81.0699:[C]([C][C][C][C])[C];83.0499:[C]([C][C])[C][C]=O;87.0444:[C]([C])C([c]o)=O;107.0489:[C]([C][C])[C]C([c][c])=O;109.0287:c([c][c][C]=O)([c])O[C];111.044:[C]([C])[C]C(c([c])o)=O;121.0276:c([c][c]C([C])=O)([c])O[C];125.0598:[C]([C][C])[C]C(c([c])o)=O;135.0446:[C]([C])C([c][c]c([c])O[C])=O;141.0921:[C]([C][C][C]([C])[O])[C]C([c])=O;149.059:[C]([C])[C]C([c][c]c([c])O[C])=O;153.0542:[C]([C][C])[C]C(c([c])oc=O)=O;163.0368:[C]([C])[C]C(c1[c][c][c]c(=O)o1)=O;169.0466:c1([c]c(C([C])=O)oc([c]1)=O)O[C];181.0492:[C]([C])C(c1[c]c([c]c(=O)o1)O[C])=O;181.1212:[C]([C][C][C]([C])[O])[C]C([c][c][c][c])=O;182.0547:[C]([C])C(c1[c]c([c]c(=O)o1)O[C])=O;191.1064:[C]([C][C][C][C])[C]C([c][c]c([c])O[C])=O;209.1171:[C]([C][C][C]([C])[O])[C]C([c][c]c([c])O[C])=O;210.121:[C]([C][C][C]([C])[O])[C]C([c][c]c([c])O[C])=O;211.122:[C]([C][C][C]([C])[O])[C]C([c][c]c([c])O[C])=O;219.1002:[C]([C][C][C][C])[C]C([c][c]c([c]c=O)O[C])=O;237.1116:[C]([C][C][C][C])[C]C(c1[c]c([c]c(=O)o1)O[C])=O;238.1145:[C]([C][C][C][C])[C]C(c1[c]c([c]c(=O)o1)O[C])=O 254.115423676 CNP0354796 C13H18O5 57.0693:[C4H8]+H+;81.0699:[C6H11-2H]+;83.0499:[C5H8O-H]+;87.0444:[C4H4O2+2H]+H+;107.0489:[C7H9O-2H]+;109.0287:[C6H5O2]+;111.044:[C6H7O2]+;121.0276:[C7H7O2-2H]+;125.0598:[C7H9O2]+;135.0446:[C8H9O2-2H]+;141.0921:[C8H13O2]+;149.059:[C9H11O2-2H]+;153.0542:[C8H9O3]+;163.0368:[C9H7O3]+;169.0466:[C8H7O4+H]+H+;181.0492:[C9H9O4]+;181.1212:[C11H14O2+2H]+H+;182.0547:[C9H9O4]+H+;191.1064:[C12H16O2-H]+;209.1171:[C12H18O3-H]+;210.121:[C12H18O3]+;211.122:[C12H18O3]+H+;219.1002:[C13H17O3-2H]+;237.1116:[C13H16O4]+H+;238.1145:[C13H16O4+H]+H+ UHFFFAOYSA AZPOYAIHHJGXTN 412.7974864611746 57.0693_13.7;81.0699_18.4;83.0499_59.3;87.0444_19.4;107.0489_90.5;109.0287_12.5;111.044_109.3;121.0276_14.7;125.0598_19.4;135.0446_30.6;141.0921_12.8;149.059_29.3;153.0542_149.9;163.0368_14.7;169.0466_15.0;181.0492_37.5;181.1212_24.0;182.0547_12.5;191.1064_115.5;209.1171_999.0;210.121_96.8;211.122_19.0;219.1002_26.2;237.1116_103.0;238.1145_24.0 25 47 786 786_CNP0354796 0.9526486119214514 0.8454010639503747 InChI=1S/C13H18O5/c1-7(5-10(15)9(3)14)11-6-12(17-4)8(2)13(16)18-11/h5-6,9-10,14-15H,1-4H3 796.0;1044.0;960.0;1408.0;1268.0;712.0;1308.0;1168.0;808.0;708.0;708.0;720.0;360.0;1420.0;460.0;808.0;972.0;1268.0;1056.0;972.0;708.0;808.0;1060.0 2 83.0499:[c]([C])c([c])O[C];87.0444:[C]([C])([C]([C])[O])[O];107.0489:C([C])(=[C])[c][c][c]O[C];109.0287:c1([C])[c][c][c]oc1=O;111.044:c([C])(c([c])O[C])c=O;121.0276:c([C])(c([c][c])O[C])c=O;125.0598:[C](=[C][C]([C]([C])[O])[O])[c][c];135.0446:[C]([C])c1[c][c]c([C])c(=O)o1;141.0921:C([C])(=[C][C]([C]([C])[O])[O])[c][c];149.059:C([C])(=[C])c1[c][c]c([C])c(=O)o1;153.0542:c1([C])c([c]c([C])oc1=O)O[C];163.0368:[C](=[C])c1[c]c(c([C])c(=O)o1)O[C];169.0466:[C](=[C][C]([C]([C])[O])[O])c([c])oc=O;181.0492:C([C])(=[C][C][O])c([c][c]O[C])oc=O;181.1212:C([C])(=[C][C]([C]([C])[O])[O])[c][c][c][c][C];182.0547:C([C])(=[C][C][O])c([c][c]O[C])oc=O;191.1064:C([C])(=[C][C]([C][C])[O])[c][c]c([c][C])O[C];209.1171:C([C])(=[C][C]([C]([C])[O])[O])[c][c]c([c][C])O[C];210.121:C([C])(=[C][C]([C]([C])[O])[O])[c][c]c([c][C])O[C];211.122:C([C])(=[C][C]([C]([C])[O])[O])[c][c]c([c][C])O[C];219.1002:C([C])(=[C][C][C][C])c1[c]c(c([C])c(=O)o1)O[C];237.1116:C([C])(=[C][C]([C][C])[O])c1[c]c(c([C])c(=O)o1)O[C];238.1145:C([C])(=[C][C]([C][C])[O])c1[c]c(c([C])c(=O)o1)O[C] 254.115423676 CNP0427008 C13H18O5 83.0499:[C5H7O]+;87.0444:[C4H8O2-H]+;107.0489:[C7H8O-H]+;109.0287:[C6H3O2+H]+H+;111.044:[C6H7O2]+;121.0276:[C7H7O2-2H]+;125.0598:[C7H9O2]+;135.0446:[C8H6O2]+H+;141.0921:[C8H12O2]+H+;149.059:[C9H7O2+H]+H+;153.0542:[C8H7O3+H]+H+;163.0368:[C9H8O3-H]+;169.0466:[C8H9O4]+;181.0492:[C9H10O4-H]+;181.1212:[C11H14O2+2H]+H+;182.0547:[C9H10O4]+;191.1064:[C12H16O2-H]+;209.1171:[C12H18O3-H]+;210.121:[C12H18O3]+;211.122:[C12H18O3]+H+;219.1002:[C13H14O3]+H+;237.1116:[C13H16O4]+H+;238.1145:[C13H16O4+H]+H+ UHFFFAOYSA AFUDNHIBDYALNP 399.3077911661502 83.0499_59.3;87.0444_19.4;107.0489_90.5;109.0287_12.5;111.044_109.3;121.0276_14.7;125.0598_19.4;135.0446_30.6;141.0921_12.8;149.059_29.3;153.0542_149.9;163.0368_14.7;169.0466_15.0;181.0492_37.5;181.1212_24.0;182.0547_12.5;191.1064_115.5;209.1171_999.0;210.121_96.8;211.122_19.0;219.1002_26.2;237.1116_103.0;238.1145_24.0 23 47 786 786_CNP0427008 0.9373073659971388 0.8383508720016183 InChI=1S/C13H18O5/c1-6(10-4-8(14)12(16)18-10)11-7(2)13(3,17)5-9(11)15/h4,7,9,11,14-15,17H,5H2,1-3H3 1256.0;1156.0;1332.0;696.0;796.0;1156.0;972.0;696.0;796.0;1068.0;808.0;708.0;708.0;720.0;360.0;460.0;808.0;1168.0;1156.0;1404.0;960.0;1156.0;1144.0 2 57.0693:[C]([C])[C][C];83.0499:[C]([C])=[C][C]=[C][O];87.0444:[C]([C][C]([C])[O])[O];109.0287:[C]([C])=C1[C]=[C]C(=O)O1;111.044:[C]([C])=[C][C]=C([C]=O)[O];121.0276:C([C])(=C1[C]=[C]C(=O)O1)[C];125.0598:C([C])(=[C][C]=[C][O])[C][C][O];141.0921:[C]1([C])[C]([C])[C]([C]C1([C])[O])[O];149.059:C([C])(=C1[C]=[C]C(=O)O1)[C][C][C];153.0542:[C]([C])[C][C]=C1[C]=C(C(=O)O1)[O];163.0368:C([C])(=C1[C]=[C]C(=O)O1)[C][C]([C])[O];163.1131:C([C])(=[C][C])[C]1[C]([C])C([C])([C][C]1)[O];169.0466:C([C])(=C1[C]=C(C(=O)O1)[O])[C][C][O];181.0492:C([C])(=C1[C]=C(C(=O)O1)[O])[C][C]([C])[O];181.1212:C([C])(=[C][C])[C]1[C]([C])C([C])([C][C]1[O])[O];182.0547:C([C])(=C1[C]=C(C(=O)O1)[O])[C][C]([C])[O];191.1064:C([C])(=[C][C]=[C])[C]1[C]([C])C([C])([C][C]1[O])[O];209.1171:C([C])(=[C][C]=[C][O])[C]1[C]([C])C([C])([C][C]1[O])[O];210.121:C([C])(=[C][C]=[C][O])[C]1[C]([C])C([C])([C][C]1[O])[O];211.122:C([C])(=[C][C]=[C][O])[C]1[C]([C])C([C])([C][C]1[O])[O];219.1002:C([C])(=C1[C]=[C]C(=O)O1)[C]2[C]([C])C([C])([C][C]2)[O];237.1116:C([C])(=C1[C]=[C]C(=O)O1)[C]2[C]([C])C([C])([C][C]2[O])[O];238.1145:C([C])(=C1[C]=[C]C(=O)O1)[C]2[C]([C])C([C])([C][C]2[O])[O] 254.115423676 CNP0387003 C13H18O5 57.0693:[C4H6+2H]+H+;83.0499:[C5H5O+H]+H+;87.0444:[C4H8O2-H]+;109.0287:[C6H3O2+H]+H+;111.044:[C6H5O2+H]+H+;121.0276:[C7H3O2+H]+H+;125.0598:[C7H8O2]+H+;141.0921:[C8H13O2]+;149.059:[C9H7O2+H]+H+;153.0542:[C8H7O3+H]+H+;163.0368:[C9H8O3-H]+;163.1131:[C11H15O]+;169.0466:[C8H8O4]+H+;181.0492:[C9H10O4-H]+;181.1212:[C11H17O2]+;182.0547:[C9H10O4]+;191.1064:[C12H15O2]+;209.1171:[C12H18O3-H]+;210.121:[C12H18O3]+;211.122:[C12H18O3]+H+;219.1002:[C13H14O3]+H+;237.1116:[C13H16O4]+H+;238.1145:[C13H16O4+H]+H+ UHFFFAOYSA ACOBBIYNRWPMSV 395.9777781174316 57.0693_13.7;83.0499_59.3;87.0444_19.4;109.0287_12.5;111.044_109.3;121.0276_14.7;125.0598_19.4;141.0921_12.8;149.059_29.3;153.0542_149.9;163.0368_14.7;163.1131_17.5;169.0466_15.0;181.0492_37.5;181.1212_24.0;182.0547_12.5;191.1064_115.5;209.1171_999.0;210.121_96.8;211.122_19.0;219.1002_26.2;237.1116_103.0;238.1145_24.0 23 47 786 786_CNP0387003 0.9191622611315605 0.8369328971236553 InChI=1S/C13H18O5/c1-4-16-10-7-9(13(14)15)8-11(17-5-2)12(10)18-6-3/h7-8H,4-6H2,1-3H3,(H,14,15) 820.0;1572.0;720.0;1584.0;820.0;1684.0;348.0;448.0;1203.0;360.0;460.0;1584.0;1672.0;1684.0;1684.0;1684.0;1772.0;1584.0 2 83.0499:[C]([C])O[c][c][c];87.0444:[C]([C])O[c][c][O];109.0287:[C]([C])O[c][c][c][C]=O;111.044:[C]([C])O[c]c([c])O[C];121.0276:[C]([C])O[c][c]c([c])[C]=O;125.0598:[C]([C])O[c]c([c])O[C][C];141.0921:[C]([C])O[c]c([c][c])O[C][C];149.059:[C]([C])Oc([c][c][c])[c]O[C][C];153.0542:[C]([C])O[c][c][c]c([c])C(=O)[O];163.0368:[C]([C])Oc1[c][c]c([c][c]1)C(=O)[O];169.0466:[C]([C])O[c]c([c][c]C(=O)[O])O[C];181.0492:[C]([C])Oc1c([c]c([c][c]1)C(=O)[O])[O];182.0547:[C]([C])Oc1c([c]c([c][c]1)C(=O)[O])[O];209.1171:[C]([C])Oc1[c][c][c]c(c1O[C][C])O[C][C];210.121:[C]([C])Oc1[c][c][c]c(c1O[C][C])O[C][C];219.1002:[C]([C])Oc1[c]c([c]c(c1O[C][C])O[C][C])[C];237.1116:[C]([C])Oc1[c]c([c]c(c1O[C][C])O[C][C])[C]=O;238.1145:[C]([C])Oc1[c]c([c]c(c1O[C][C])O[C][C])[C]=O 254.115423676 CNP0329033 C13H18O5 83.0499:[C5H6O]+H+;87.0444:[C4H5O2+H]+H+;109.0287:[C6H5O2]+;111.044:[C6H8O2-H]+;121.0276:[C7H6O2-H]+;125.0598:[C7H10O2-H]+;141.0921:[C8H11O2+H]+H+;149.059:[C9H11O2-2H]+;153.0542:[C8H8O3]+H+;163.0368:[C9H8O3-H]+;169.0466:[C8H9O4]+;181.0492:[C9H8O4]+H+;182.0547:[C9H8O4+H]+H+;209.1171:[C12H16O3]+H+;210.121:[C12H16O3+H]+H+;219.1002:[C13H16O3-H]+;237.1116:[C13H16O4]+H+;238.1145:[C13H16O4+H]+H+ UHFFFAOYSA YCENSLDYFDZUMO 395.3080268708425 83.0499_59.3;87.0444_19.4;109.0287_12.5;111.044_109.3;121.0276_14.7;125.0598_19.4;141.0921_12.8;149.059_29.3;153.0542_149.9;163.0368_14.7;169.0466_15.0;181.0492_37.5;182.0547_12.5;209.1171_999.0;210.121_96.8;219.1002_26.2;237.1116_103.0;238.1145_24.0 18 47 786 786_CNP0329033 0.9308313979935318 0.8191761135127247 InChI=1S/C13H18O5/c1-2-4-9(7-14)5-3-6-10(16)12(17)13-11(8-15)18-13/h2-7,10-13,15-17H,8H2,1H3 1160.0;960.0;1060.0;612.0;696.0;796.0;696.0;1291.0;448.0;1091.0;696.0;1191.0;796.0;696.0;1160.0;1060.0;796.0;960.0;1056.0;696.0;1651.0;696.0;808.0;908.0;1168.0;720.0;360.0;460.0 2 77.0381:[C]([C])=[C][C]=[C][C];79.0547:[C]([C])=[C][C]=[C][C];81.0699:[C]([C])=[C][C]=[C][C];83.0499:[C]([C])=[C][C][C]=O;87.0444:[C](=[C])[C]([C][O])[O];91.0543:[C]([C])=[C][C]=[C][C]=[C];93.0701:[C]([C])=[C][C]=[C][C]=[C];103.0527:[C]([C])=[C]C(=[C][C]=[C])[C];105.0456:[C]1([C][O])[C]([C][O])O1;105.0701:[C]([C])=[C]C(=[C][C]=[C])[C];107.0489:[C](=[C])C(=[C][C]=[C])[C]=O;107.0851:[C]([C])=[C]C(=[C][C]=[C])[C];109.0287:[C]([C]=[C][C][O])=[C][C]=O;111.044:[C]([C]=[C][C][O])=[C][C]=O;121.0276:[C]([C]=[C][C][O])=C([C])[C]=O;125.0598:[C]([C]=[C][C][O])=C([C])[C]=O;135.0446:[C](=[C])C(=[C][C]=[C][C][O])[C]=O;153.0542:[C]([C]=[C][C]([C][O])[O])=C([C])[C]=O;169.0466:[C]([C]=[C][C]([C]([C][O])[O])[O])=[C][C]=O;181.0492:[C]([C]=[C][C]([C]([C]1[C]O1)[O])[O])=[C][C]=O;181.1212:[C]([C])=[C]C(=[C][C]=[C][C]([C]([C])[O])[O])[C];182.0547:[C]([C]=[C][C]([C]([C]1[C]O1)[O])[O])=[C][C]=O;209.1171:[C]([C])=[C][C]=[C][C]=[C][C]([C]([C]1[C]([C])O1)[O])[O];210.121:[C]([C])=[C][C]=[C][C]=[C][C]([C]([C]1[C]([C])O1)[O])[O];211.122:[C]([C])=[C][C]=[C][C]=[C][C]([C]([C][C][C][O])[O])[O];219.1002:[C]([C])=[C]C(=[C][C]=[C][C][C]([C]1[C]([C])O1)[O])[C]=O;237.1116:[C]([C])=[C]C(=[C][C]=[C][C]([C]([C]1[C]([C])O1)[O])[O])[C]=O;238.1145:[C]([C])=[C]C(=[C][C]=[C][C]([C]([C]1[C]([C])O1)[O])[O])[C]=O 254.115423676 CNP0156629 C13H18O5 77.0381:[C6H7-2H]+;79.0547:[C6H7]+;81.0699:[C6H7+H]+H+;83.0499:[C5H6O]+H+;87.0444:[C4H6O2]+H+;91.0543:[C7H8-H]+;93.0701:[C7H8]+H+;103.0527:[C8H9-2H]+;105.0456:[C4H7O3+H]+H+;105.0701:[C8H9]+;107.0489:[C7H6O]+H+;107.0851:[C8H9+H]+H+;109.0287:[C6H6O2-H]+;111.044:[C6H6O2]+H+;121.0276:[C7H7O2-2H]+;125.0598:[C7H7O2+H]+H+;135.0446:[C8H8O2-H]+;153.0542:[C8H9O3]+;169.0466:[C8H9O4]+;181.0492:[C9H9O4]+;181.1212:[C11H14O2+2H]+H+;182.0547:[C9H9O4]+H+;209.1171:[C12H15O3+H]+H+;210.121:[C12H15O3+2H]+H+;211.122:[C12H17O3+H]+H+;219.1002:[C13H14O3]+H+;237.1116:[C13H16O4]+H+;238.1145:[C13H16O4+H]+H+ UHFFFAOYSA VAEGPTFYQCVMTP 386.92097563061344 77.0381_19.4;79.0547_23.1;81.0699_18.4;83.0499_59.3;87.0444_19.4;91.0543_40.6;93.0701_17.2;103.0527_13.4;105.0456_13.4;105.0701_46.8;107.0489_90.5;107.0851_21.9;109.0287_12.5;111.044_109.3;121.0276_14.7;125.0598_19.4;135.0446_30.6;153.0542_149.9;169.0466_15.0;181.0492_37.5;181.1212_24.0;182.0547_12.5;209.1171_999.0;210.121_96.8;211.122_19.0;219.1002_26.2;237.1116_103.0;238.1145_24.0 28 47 786 786_CNP0156629 0.9091804960059687 0.8185259637564669 InChI=1S/C13H18O5/c1-3-5-7-10(14)11(15)9-12(17-7)8(6-4-2)18-13(9)16/h3-12,14-15H,1-2H3 808.0;808.0;1168.0;1404.0;1156.0;1068.0;1168.0;808.0;708.0;708.0;1520.0;720.0;360.0;1528.0;460.0;1056.0;1056.0;708.0;1068.0;1256.0;808.0 2 83.0499:[C]([C])=[C][C][C][O];87.0444:[C](=[C])[C]([C][O])[O];105.0456:[C]([C])([C]([C][O])[O])[O];107.0489:[C]([C])=[C][C][C][C][C]=O;109.0287:[C](=[C])[C]1[C][C]C(=O)O1;111.044:[C]([C])=[C][C]([C])O[C]=O;125.0598:[C]([C])=[C][C]1[C][C]C(=O)O1;135.0446:[C]([C])=[C][C]1[C][C]([C])C(=O)O1;141.0921:[C]([C])=[C][C]1[C][C]([C][C]O1)[O];153.0542:[C]([C])=[C][C]1[C][C]([C][O])C(=O)O1;169.0466:[C]([C])=[C][C]1[C]([C]([C][O])C(=O)O1)[O];181.0492:[C]([C])=[C][C]1[C]([C]([C]([C])[O])C(=O)O1)[O];181.1212:[C]([C])=[C][C]O[C]([C][C]=[C][C])[C][C][O];182.0547:[C]([C])=[C][C]1[C]([C]([C]([C])[O])C(=O)O1)[O];191.1064:[C]([C])=[C][C]1[C][C]([C][C]([C][C]=[C][C])O1)[O];209.1171:[C]([C])=[C][C]1[C]([C]([C][C]([C][C]=[C][C])O1)[O])[O];210.121:[C]([C])=[C][C]1[C]([C]([C][C]([C][C]=[C][C])O1)[O])[O];211.122:[C]([C])=[C][C]1[C]([C]([C][C]([C][C]=[C][C])O1)[O])[O];219.1002:[C]([C])=[C][C]1[C][C][C]2[C]([C]([C]=[C][C])OC2=O)O1;237.1116:[C]([C])=[C][C]1[C][C]([C]2[C]([C]([C]=[C][C])OC2=O)O1)[O];238.1145:[C]([C])=[C][C]1[C][C]([C]2[C]([C]([C]=[C][C])OC2=O)O1)[O] 254.115423676 CNP0253411 C13H18O5 83.0499:[C5H8O-H]+;87.0444:[C4H5O2+H]+H+;105.0456:[C4H6O3+2H]+H+;107.0489:[C7H8O-H]+;109.0287:[C6H5O2]+;111.044:[C6H7O2]+;125.0598:[C7H8O2]+H+;135.0446:[C8H7O2]+;141.0921:[C8H10O2+2H]+H+;153.0542:[C8H10O3-H]+;169.0466:[C8H10O4-H]+;181.0492:[C9H10O4-H]+;181.1212:[C11H16O2]+H+;182.0547:[C9H10O4]+;191.1064:[C12H16O2-H]+;209.1171:[C12H18O3-H]+;210.121:[C12H18O3]+;211.122:[C12H18O3]+H+;219.1002:[C13H14O3]+H+;237.1116:[C13H16O4]+H+;238.1145:[C13H16O4+H]+H+ UHFFFAOYSA SVLLQFPFKXJXON 386.6138907756626 83.0499_59.3;87.0444_19.4;105.0456_13.4;107.0489_90.5;109.0287_12.5;111.044_109.3;125.0598_19.4;135.0446_30.6;141.0921_12.8;153.0542_149.9;169.0466_15.0;181.0492_37.5;181.1212_24.0;182.0547_12.5;191.1064_115.5;209.1171_999.0;210.121_96.8;211.122_19.0;219.1002_26.2;237.1116_103.0;238.1145_24.0 21 47 786 786_CNP0253411 0.9101246187454151 0.7442769911258948 InChI=1S/C13H18O5/c1-2-3-6-18-13(17)12(16)8-9-4-5-10(14)11(15)7-9/h4-5,7,12,14-16H,2-3,6,8H2,1H3 360.0;820.0;1572.0;360.0;1291.0;1784.0;360.0;696.0;1684.0;1784.0;896.0;2067.0;720.0;360.0;808.0;460.0;348.0;448.0;1784.0;448.0;708.0;1684.0;348.0 2 57.0693:[C]([C])[C][C];83.0499:[C]([C])[C][C]O[C];87.0444:[C]([C])[C]O[C]=O;105.0456:[C]([C])OC([C][O])=O;107.0489:[c]1[c]c([c]c([c]1)[O])[C];109.0287:[c]1[c][c][c]c(c1[O])[O];111.044:[c]1[c][c][c]c(c1[O])[O];121.0276:[c][c]c([c])[C][C]([C]=O)[O];125.0598:[c]1[c]c([c]c(c1[O])[O])[C];135.0446:[c]1[c]c([c]c([c]1)[O])[C][C][O];141.0921:[C]([C])[C][C]OC([C][C][c])=O;153.0542:[c]1[c]c([c]c(c1[O])[O])[C][C][O];163.0368:[c]1[c]c([c]c([c]1)[O])[C][C]([C]=O)[O];169.0466:[c]([c][c][C][C](C(=O)O[C])[O])[c][O];181.0492:[c]1[c]c([c]c(c1[O])[O])[C][C]([C]=O)[O];181.1212:[C]([C])[C][C]OC([C][C]c([c][c])[c])=O;182.0547:[c]1[c]c([c]c(c1[O])[O])[C][C]([C]=O)[O];209.1171:[C]([C])[C][C]OC([C]([C]c([c][c])[c][c])[O])=O;210.121:[C]([C])[C][C]OC([C]([C]c([c][c])[c][c])[O])=O;211.122:[C]([C])[C][C]O[C][C]([C]c([c][c])[c][c][O])[O];219.1002:[C]([C])[C][C]OC([C]([C]c1[c][c][c][c][c]1)[O])=O;237.1116:[C]([C])[C][C]OC([C]([C]c1[c][c][c]c([c]1)[O])[O])=O;238.1145:[C]([C])[C][C]OC([C]([C]c1[c][c][c]c([c]1)[O])[O])=O 254.115423676 CNP0048043 C13H18O5 57.0693:[C4H9]+;83.0499:[C5H9O-2H]+;87.0444:[C4H6O2]+H+;105.0456:[C4H6O3+2H]+H+;107.0489:[C7H5O+H]+H+;109.0287:[C6H5O2]+;111.044:[C6H5O2+H]+H+;121.0276:[C7H7O2-2H]+;125.0598:[C7H7O2+H]+H+;135.0446:[C8H6O2]+H+;141.0921:[C8H11O2+H]+H+;153.0542:[C8H9O3]+;163.0368:[C9H8O3-H]+;169.0466:[C8H9O4]+;181.0492:[C9H9O4]+;181.1212:[C11H14O2+2H]+H+;182.0547:[C9H9O4]+H+;209.1171:[C12H15O3+H]+H+;210.121:[C12H15O3+2H]+H+;211.122:[C12H17O3+H]+H+;219.1002:[C13H14O3]+H+;237.1116:[C13H16O4]+H+;238.1145:[C13H16O4+H]+H+ UHFFFAOYSA BGMKBNVHPUCGNJ 351.5439168641913 57.0693_13.7;83.0499_59.3;87.0444_19.4;105.0456_13.4;107.0489_90.5;109.0287_12.5;111.044_109.3;121.0276_14.7;125.0598_19.4;135.0446_30.6;141.0921_12.8;153.0542_149.9;163.0368_14.7;169.0466_15.0;181.0492_37.5;181.1212_24.0;182.0547_12.5;209.1171_999.0;210.121_96.8;211.122_19.0;219.1002_26.2;237.1116_103.0;238.1145_24.0 23 47 786 786_CNP0048043 0.8832338497397253 0.7349045631497054 InChI=1S/C13H18O5/c1-7(14)3-9-4-8-5-11(15)13(2,17)12(16)10(8)6-18-9/h4,7,11,14-15,17H,3,5-6H2,1-2H3 1244.0;808.0;808.0;696.0;796.0;796.0;1056.0;1156.0;1256.0;720.0;360.0;1044.0;460.0;1144.0;1392.0;1044.0;1144.0;1044.0;1308.0;1056.0;808.0 2 83.0499:[C]([C])([C][C]=[C])[O];87.0444:[C]([C])([C]([C])[O])[O];107.0489:C=1([C]=C([C])O[C][C]1)[C];109.0287:[C]=1[C]=[C]O[C]C1[C]=O;111.044:[C]([C])=[C]C([C]([C])[O])=O;121.0276:[C]=1[C]=C([C])O[C]C1[C]=O;125.0598:[C]([C]C1=[C][C]=[C][C]O1)[O];135.0446:C=1([C]=C([C])O[C]C1[C]=O)[C];141.0921:[C]([C])([C]C(=[C][C][C])O[C])[O];149.059:[C]([C])[C]C1=[C][C]=C([C]O1)[C]=O;153.0542:[C]=1[C][C](C([C])(C(C1[C])=O)[O])[O];163.0368:[C]([C]C1=[C]C([C])=C([C]O1)[C]=O)[O];169.0466:[C]=1[C][C](C([C])(C(C1[C][O])=O)[O])[O];181.0492:C=12[C]=[C]O[C]C1C([C]([C]([C]2)[O])[O])=O;182.0547:C=12[C]=[C]O[C]C1C([C]([C]([C]2)[O])[O])=O;209.1171:[C]([C])[C]C1=[C]C([C][C]([C]([C])[O])[O])=[C][C]O1;210.121:[C]([C])[C]C1=[C]C([C][C]([C]([C])[O])[O])=[C][C]O1;211.122:[C]([C])[C]C1=[C]C([C][C]([C]([C])[O])[O])=[C][C]O1;219.1002:[C]([C])[C]C1=[C]C=2[C][C]C([C])(C(C2[C]O1)=O)[O];237.1116:[C]([C])[C]C1=[C]C=2[C][C](C([C])(C(C2[C]O1)=O)[O])[O];238.1145:[C]([C])[C]C1=[C]C=2[C][C](C([C])(C(C2[C]O1)=O)[O])[O] 254.115423676 CNP0235328 C13H18O5 83.0499:[C5H8O-H]+;87.0444:[C4H8O2-H]+;107.0489:[C7H7O]+;109.0287:[C6H3O2+H]+H+;111.044:[C6H6O2]+H+;121.0276:[C7H5O2]+;125.0598:[C7H7O2+H]+H+;135.0446:[C8H7O2]+;141.0921:[C8H12O2]+H+;149.059:[C9H8O2]+H+;153.0542:[C8H10O3-H]+;163.0368:[C9H9O3-2H]+;169.0466:[C8H10O4-H]+;181.0492:[C9H8O4]+H+;182.0547:[C9H8O4+H]+H+;209.1171:[C12H16O3]+H+;210.121:[C12H16O3+H]+H+;211.122:[C12H16O3+2H]+H+;219.1002:[C13H14O3]+H+;237.1116:[C13H16O4]+H+;238.1145:[C13H16O4+H]+H+ UHFFFAOYSA RLGZZHKMYXHQLV 347.1170434278744 83.0499_59.3;87.0444_19.4;107.0489_90.5;109.0287_12.5;111.044_109.3;121.0276_14.7;125.0598_19.4;135.0446_30.6;141.0921_12.8;149.059_29.3;153.0542_149.9;163.0368_14.7;169.0466_15.0;181.0492_37.5;182.0547_12.5;209.1171_999.0;210.121_96.8;211.122_19.0;219.1002_26.2;237.1116_103.0;238.1145_24.0 21 47 786 786_CNP0235328 0.8688081002914214 0.7196948704854335 InChI=1S/C13H18O5/c1-13(2,17)11(15)7-9-6-8(12(16)18-3)4-5-10(9)14/h4-6,11,14-15,17H,7H2,1-3H3 708.0;1572.0;908.0;708.0;796.0;808.0;1303.0;1784.0;2067.0;720.0;360.0;696.0;460.0;1324.0;1224.0;808.0;1572.0;796.0;1572.0;808.0;448.0 2 83.0499:[C]([C])C([C])([C])[O];87.0444:[C]([C])([C]([C])[O])[O];107.0489:[c]1[c][c][c]c([C])c1[O];109.0287:[c][c]c([c])C(=O)O[C];111.044:[c][c]c([c])C(=O)O[C];121.0276:[c]1[c]c([c][c]c1[O])[C]=O;125.0598:[c]([c])c(c([c])[C][C][O])[O];135.0446:[c]1[c][c][c]c([C][C][O])c1[O];141.0921:[c][c][c][C][C](C([C])([C])[O])[O];149.059:[c]1[c]c([c]c([C])[c]1)C(=O)O[C];153.0542:[c]1[c]c([c][c]c1[O])C(=O)O[C];163.0368:[c]1[c]c([c]c([C][C][O])c1[O])[C]=O;169.0466:[c]([c]c([C][C][O])[c][O])C(=O)O[C];181.0492:[c]1[c]c([c]c([C][C][O])c1[O])C(=O)[O];182.0547:[c]1[c]c([c]c([C][C][O])c1[O])C(=O)[O];209.1171:[c]1[c]c([c]c([C][C](C([C])([C])[O])[O])c1[O])[C];210.121:[c][c]c([c][c][C][C]C([C])([C])[O])C(=O)O[C];211.122:[c][c]c([c][c][C][C](C([C])([C])[O])[O])[C]O[C];219.1002:[c]1[c]c([c]c([C][C]C([C])([C])[O])[c]1)C(=O)O[C];237.1116:[c]1[c]c([c]c([C][C](C([C])([C])[O])[O])[c]1)C(=O)O[C];238.1145:[c]1[c]c([c]c([C][C](C([C])([C])[O])[O])[c]1)C(=O)O[C] 254.115423676 CNP0281144 C13H18O5 83.0499:[C5H9O-2H]+;87.0444:[C4H8O2-H]+;107.0489:[C7H6O]+H+;109.0287:[C6H6O2-H]+;111.044:[C6H6O2]+H+;121.0276:[C7H3O2+H]+H+;125.0598:[C7H8O2]+H+;135.0446:[C8H8O2-H]+;141.0921:[C8H12O2]+H+;149.059:[C9H7O2+H]+H+;153.0542:[C8H7O3+H]+H+;163.0368:[C9H6O3]+H+;169.0466:[C8H9O4]+;181.0492:[C9H8O4]+H+;182.0547:[C9H8O4+H]+H+;209.1171:[C12H14O3+2H]+H+;210.121:[C12H15O3+2H]+H+;211.122:[C12H17O3+H]+H+;219.1002:[C13H14O3]+H+;237.1116:[C13H16O4]+H+;238.1145:[C13H16O4+H]+H+ UHFFFAOYSA ABFHVQPVDSMGNR 339.9330581680179 83.0499_59.3;87.0444_19.4;107.0489_90.5;109.0287_12.5;111.044_109.3;121.0276_14.7;125.0598_19.4;135.0446_30.6;141.0921_12.8;149.059_29.3;153.0542_149.9;163.0368_14.7;169.0466_15.0;181.0492_37.5;182.0547_12.5;209.1171_999.0;210.121_96.8;211.122_19.0;219.1002_26.2;237.1116_103.0;238.1145_24.0 21 47 786 786_CNP0281144 0.8782100108479619 0.7140704933490906 InChI=1S/C13H18O5/c1-3-4-9(15)12-11(18-2)7-10(16)8(5-6-14)13(12)17/h7,14,16-17H,3-6H2,1-2H3 908.0;1191.0;708.0;1224.0;696.0;448.0;1224.0;1191.0;1291.0;2067.0;720.0;360.0;1584.0;460.0;1672.0;1324.0;1784.0;1324.0;1684.0;1324.0;1684.0;696.0 2 57.0693:[C]([C])[C][C];83.0499:[C]([C])[C]C([c])=O;87.0444:[C]([C][c][c][O])[O];107.0489:[C]([C])[C]C([c][c][c])=O;109.0287:C([C])([c]c([c])O[C])=O;111.044:[C]([C])[C]C([c][c][O])=O;121.0276:[C]([C])[C]C(c([c])[c][O])=O;125.0598:[C]([C])[C]C([c][c]O[C])=O;135.0446:[C]([C])[C]C(c([c][c])[c][O])=O;141.0921:[C]([C])[C]C([c]c([c])O[C])=O;149.059:[C]([C])[C]C(c(c([c])O[C])[c])=O;153.0542:c1([C])c([c]c([c]c1[O])O[C])[O];163.0368:[C][C]c1c([c]c([c]c1[O])O[C])[O];169.0466:[C]([C]c1c([c]c([c]c1[O])[O])[O])[O];181.0492:C([C])(c1c([c]c([c]c1[O])[O])O[C])=O;182.0547:[C]([C]c1c([c]c([c]c1[O])O[C])[O])[O];209.1171:[C]([C])[C][C]c1c([c]c(c([C])c1[O])[O])O[C];210.121:[C]([C])[C][C]c1c([c]c(c([C])c1[O])[O])O[C];211.122:[C]([C])[C][C]c(c([c])O[C])c([c][C][C][O])[O];219.1002:[C]([C])[C]C(c1c([c][c]c([C][C])c1[O])O[C])=O;237.1116:[C]([C])[C]C(c1c([c]c(c([C][C])c1[O])[O])O[C])=O;238.1145:[C]([C])[C]C(c1c([c]c(c([C][C])c1[O])[O])O[C])=O 254.115423676 CNP0291941 C13H18O5 57.0693:[C4H7+H]+H+;83.0499:[C5H7O]+;87.0444:[C4H6O2]+H+;107.0489:[C7H7O]+;109.0287:[C6H6O2-H]+;111.044:[C6H8O2-H]+;121.0276:[C7H7O2-2H]+;125.0598:[C7H10O2-H]+;135.0446:[C8H8O2-H]+;141.0921:[C8H11O2+H]+H+;149.059:[C9H10O2-H]+;153.0542:[C8H8O3]+H+;163.0368:[C9H9O3-2H]+;169.0466:[C8H8O4]+H+;181.0492:[C9H8O4]+H+;182.0547:[C9H11O4-H]+;209.1171:[C12H15O3+H]+H+;210.121:[C12H15O3+2H]+H+;211.122:[C12H17O3+H]+H+;219.1002:[C13H14O3]+H+;237.1116:[C13H16O4]+H+;238.1145:[C13H16O4+H]+H+ UHFFFAOYSA PTBQWWHUOMDVFS 337.27649939755213 57.0693_13.7;83.0499_59.3;87.0444_19.4;107.0489_90.5;109.0287_12.5;111.044_109.3;121.0276_14.7;125.0598_19.4;135.0446_30.6;141.0921_12.8;149.059_29.3;153.0542_149.9;163.0368_14.7;169.0466_15.0;181.0492_37.5;182.0547_12.5;209.1171_999.0;210.121_96.8;211.122_19.0;219.1002_26.2;237.1116_103.0;238.1145_24.0 22 47 786 786_CNP0291941 0.8743189008590512 0.7019263153697657 InChI=1S/C13H18O5/c1-7(2)9(6-11(15)17-4)13-12(16)10(14)5-8(3)18-13/h5,7,9,16H,6H2,1-4H3 696.0;1256.0;1420.0;808.0;1420.0;1168.0;908.0;696.0;1056.0;1156.0;1256.0;1203.0;360.0;1532.0;460.0;808.0;1168.0;1056.0;972.0;696.0 2 57.0693:[C]([C])([C])[C];81.0699:[C]([C])([C])[C]([C])[c];83.0499:[C]([C])([C])[C][c]o;87.0444:[C][C]C(=O)O[C];107.0489:[C]([C])([C])[C]([C][C]=O)[c];109.0287:c1([C])[c]c([c][c]o1)=O;111.044:[c]([C])[c]c(c([c])[O])=O;125.0598:[C]([C])([C])[C][c]c(c=O)[O];141.0921:[C]([C])([C])[C]([C]C(=O)O[C])[c];153.0542:c1([C])[c]c(c(c([C][C])o1)[O])=O;169.0466:[C]([C])[C]([C]C(=O)O[C])c([c][O])o;181.0492:c1([C])[c]c(c(c([C][C][C]=O)o1)[O])=O;181.1212:[C]([C])([C])[C]([C])[c]c(c([c][c][C])=O)[O];182.0547:c1([C])[c]c(c(c([C][C][C]=O)o1)[O])=O;209.1171:[C]([C])([C])[C]([C]C(=O)O[C])c([c])oc([C])[c];210.121:[C]([C])([C])[C]([C]C(=O)O[C])c([c])oc([C])[c];211.122:[C]([C])([C])[C]([C]C(=O)O[C])c([c])oc([C])[c];219.1002:[C]([C])([C])[C]([C]C(=O)O[C])c1[c][c][c]c([C])o1;237.1116:[C]([C])([C])[C]([C]C(=O)O[C])c1[c]c([c]c([C])o1)=O;238.1145:[C]([C])([C])[C]([C]C(=O)O[C])c1[c]c([c]c([C])o1)=O 254.115423676 CNP0152557 C13H18O5 57.0693:[C4H8]+H+;81.0699:[C6H10-H]+;83.0499:[C5H8O-H]+;87.0444:[C4H6O2]+H+;107.0489:[C7H9O-2H]+;109.0287:[C6H3O2+H]+H+;111.044:[C6H5O2+H]+H+;125.0598:[C7H9O2]+;141.0921:[C8H13O2]+;153.0542:[C8H8O3]+H+;169.0466:[C8H11O4-2H]+;181.0492:[C9H7O4+H]+H+;181.1212:[C11H15O2+H]+H+;182.0547:[C9H7O4+2H]+H+;209.1171:[C12H16O3]+H+;210.121:[C12H16O3+H]+H+;211.122:[C12H16O3+2H]+H+;219.1002:[C13H16O3-H]+;237.1116:[C13H16O4]+H+;238.1145:[C13H16O4+H]+H+ UHFFFAOYSA IKIMJRSCWHOJHJ 331.54044689982607 57.0693_13.7;81.0699_18.4;83.0499_59.3;87.0444_19.4;107.0489_90.5;109.0287_12.5;111.044_109.3;125.0598_19.4;141.0921_12.8;153.0542_149.9;169.0466_15.0;181.0492_37.5;181.1212_24.0;182.0547_12.5;209.1171_999.0;210.121_96.8;211.122_19.0;219.1002_26.2;237.1116_103.0;238.1145_24.0 20 47 786 786_CNP0152557 0.8693475715669994 0.6998993243855951 InChI=1S/C13H18O5/c1-13(2)12(15)11(14)7-5-9(16-3)10(17-4)6-8(7)18-13/h5-6,11-12,14-15H,1-4H3 1068.0;1168.0;808.0;1168.0;808.0;708.0;1180.0;1280.0;1156.0;720.0;360.0;1268.0;460.0;1932.0;1324.0;1068.0;1572.0;808.0;2044.0;1168.0;708.0 2 83.0499:[C]([C])([C]([C])[C])[O];87.0444:C([C])([C])([C][O])[O];105.0456:[C]([C][O])([C]([C])[O])[O];107.0489:[c]1[c][c]c([c][c]1)O[C];109.0287:[c]([c])c([c][c]O[C])[O];111.044:c([c])(c([c])O[C])O[C];121.0276:[c]1[c]c(c([c][c]1)O[C])[O];125.0598:[c][c]c(c([c])O[C])O[C];135.0446:[c]1[c]c(c([c][c]1)O[C])O[C];141.0921:[c]([c])[c][C]([C]([C]([C])[C])[O])[O];149.059:c1([c]c(c([c][c]1)O[C])O[C])[C];153.0542:[c]1[c]c(c([c]c1[O])O[C])O[C];163.0368:c1([c]c(c([c]c1[O])O[C])O[C])[C];169.0466:c1([c]c(c([c]c1[O])O[C])[O])[C][O];181.0492:c1([c]c(c([c]c1[O])O[C])O[C])[C][O];182.0547:c1([c]c(c([c]c1[O])O[C])O[C])[C][O];209.1171:c1([c][c]c([c][c]1)O[C])[C]([C]([C]([C])[C])[O])[O];210.121:c1([c][c]c([c][c]1)O[C])[C]([C]([C]([C])[C])[O])[O];219.1002:c12[c]c(c([c]c1OC([C])([C])[C][C]2)O[C])O[C];237.1116:c12[c]c(c([c]c1OC([C])([C])[C]([C]2)[O])O[C])O[C];238.1145:c12[c]c(c([c]c1OC([C])([C])[C]([C]2)[O])O[C])O[C] 254.115423676 CNP0235257 C13H18O5 83.0499:[C5H8O-H]+;87.0444:[C4H8O2-H]+;105.0456:[C4H7O3+H]+H+;107.0489:[C7H4O+2H]+H+;109.0287:[C6H5O2]+;111.044:[C6H8O2-H]+;121.0276:[C7H5O2]+;125.0598:[C7H8O2]+H+;135.0446:[C8H8O2-H]+;141.0921:[C8H11O2+H]+H+;149.059:[C9H7O2+H]+H+;153.0542:[C8H8O3]+H+;163.0368:[C9H7O3]+;169.0466:[C8H7O4+H]+H+;181.0492:[C9H10O4-H]+;182.0547:[C9H10O4]+;209.1171:[C12H15O3+H]+H+;210.121:[C12H15O3+2H]+H+;219.1002:[C13H14O3]+H+;237.1116:[C13H16O4]+H+;238.1145:[C13H16O4+H]+H+ UHFFFAOYSA KDBPMZIJPQTMCF 330.58303943120904 83.0499_59.3;87.0444_19.4;105.0456_13.4;107.0489_90.5;109.0287_12.5;111.044_109.3;121.0276_14.7;125.0598_19.4;135.0446_30.6;141.0921_12.8;149.059_29.3;153.0542_149.9;163.0368_14.7;169.0466_15.0;181.0492_37.5;182.0547_12.5;209.1171_999.0;210.121_96.8;219.1002_26.2;237.1116_103.0;238.1145_24.0 21 47 786 786_CNP0235257 0.863199289011988 0.6977351969034514 InChI=1S/C13H18O5/c1-9-13(16,8-14)11(15)12(18-9)17-7-10-5-3-2-4-6-10/h2-6,9,11-12,14-16H,7-8H2,1H3 348.0;448.0;1784.0;1684.0;808.0;360.0;460.0;708.0;360.0;2032.0;1932.0;2132.0;1920.0;808.0;2120.0;808.0;1932.0;1672.0;1772.0;1672.0;1168.0;1268.0;720.0;360.0;460.0 2 77.0381:[c]1[c][c][c][c][c]1;79.0547:[c]1[c][c][c][c][c]1;81.0699:[c]([c])c([c][c])[C];83.0499:[c]([c])c([c])[C][O];87.0444:[C]([C])[C]([C][O])[O];91.0543:[c]1[c][c][c]c([c]1)[C];93.0701:[c]1[c][c][c]c([c]1)[C];105.0456:[C]([C])([C]([C][O])[O])[O];107.0489:[c]1[c][c][c]c([c]1)[C][O];109.0287:[c]([c])c([c])[C]O[C][O];111.044:[c]([c])c([c])[C]O[C][O];121.0276:[c]([c])c([c][c])[C]O[C][O];125.0598:[c]([c])[c][C]O[C]O[C][C];135.0446:[c]1[c][c][c]c([c]1)[C]O[C][O];141.0921:[c]([c])c([c])[C]O[C]O[C][C];149.059:[c]1[c][c][c]c([c]1)[C]O[C][C][O];153.0542:[c]([c])c([c][c])[C]O[C]([C][O])[O];169.0466:[C]1([C])[C]([C]([C](O[C][c][c])O1)[O])[O];181.0492:[c]([c])[c][C]O[C]1[C]([C]([C]([C])O1)[O])[O];182.0547:[c]([c])[c][C]O[C]1[C]([C]([C]([C])O1)[O])[O];209.1171:[c]1[c][c][c]c([c]1)[C]O[C][C]([C]([C][C])[O])[O];210.121:[c]1[c][c][c]c([c]1)[C]O[C][C]([C]([C][C])[O])[O];219.1002:[c]1[c][c][c]c([c]1)[C]O[C]2[C]C([C])([C]([C])O2)[O];237.1116:[c]1[c][c][c]c([c]1)[C]O[C]2[C](C([C])([C]([C])O2)[O])[O];238.1145:[c]1[c][c][c]c([c]1)[C]O[C]2[C](C([C])([C]([C])O2)[O])[O] 254.115423676 CNP0131844 C13H18O5 77.0381:[C6H5]+;79.0547:[C6H5+H]+H+;81.0699:[C6H6+2H]+H+;83.0499:[C5H5O+H]+H+;87.0444:[C4H8O2-H]+;91.0543:[C7H7]+;93.0701:[C7H7+H]+H+;105.0456:[C4H8O3]+H+;107.0489:[C7H7O]+;109.0287:[C6H6O2-H]+;111.044:[C6H6O2]+H+;121.0276:[C7H7O2-2H]+;125.0598:[C7H9O2]+;135.0446:[C8H8O2-H]+;141.0921:[C8H10O2+2H]+H+;149.059:[C9H10O2-H]+;153.0542:[C8H9O3]+;169.0466:[C8H10O4-H]+;181.0492:[C9H11O4-2H]+;182.0547:[C9H11O4-H]+;209.1171:[C12H15O3+H]+H+;210.121:[C12H15O3+2H]+H+;219.1002:[C13H14O3]+H+;237.1116:[C13H16O4]+H+;238.1145:[C13H16O4+H]+H+ UHFFFAOYSA KUAITCJZOMAQKD 329.5608583605362 77.0381_19.4;79.0547_23.1;81.0699_18.4;83.0499_59.3;87.0444_19.4;91.0543_40.6;93.0701_17.2;105.0456_13.4;107.0489_90.5;109.0287_12.5;111.044_109.3;121.0276_14.7;125.0598_19.4;135.0446_30.6;141.0921_12.8;149.059_29.3;153.0542_149.9;169.0466_15.0;181.0492_37.5;182.0547_12.5;209.1171_999.0;210.121_96.8;219.1002_26.2;237.1116_103.0;238.1145_24.0 25 47 786 786_CNP0131844 0.8540331652642172 0.6858426537993861 InChI=1S/C13H18O5/c1-8(14)3-13(17)18-9(2)4-10-5-11(15)7-12(16)6-10/h5-9,14-16H,3-4H2,1-2H3 1784.0;1684.0;1584.0;696.0;1584.0;360.0;796.0;1684.0;1784.0;460.0;2067.0;720.0;360.0;808.0;460.0;348.0;448.0;448.0;808.0;1684.0;820.0;708.0 2 57.0693:[C]([C])[C][c];79.0547:[C]([C])[C]c([c])[c];81.0699:[C]([C])[C]c([c])[c];83.0499:[C]([C])([C][c][c])[O];87.0444:[C]([C])([C][C]=O)[O];105.0456:[C]([C])([C]C(=O)[O])[O];107.0489:c1([C])[c][c][c]c([c]1)[O];109.0287:[c]1[c]c([c]c([c]1)[O])[O];111.044:[c]1[c]c([c]c([c]1)[O])[O];125.0598:c1([C])[c]c([c]c([c]1)[O])[O];135.0446:[C][C]c1[c]c([c]c([c]1)[O])[O];141.0921:[C]([C])[C]C(=O)O[C]([C])[C][c];149.059:[C]([C])([C]c1[c][c][c]c([c]1)[O])[O];153.0542:[C]([C]c1[c]c([c]c([c]1)[O])[O])[O];181.0492:[C]([C]c1[c]c([c]c([c]1)[O])[O])O[C]=O;182.0547:[C]([C]c1[c]c([c]c([c]1)[O])[O])O[C]=O;209.1171:[C]([C])[C]C(=O)O[C]([C])[C]c([c])[c]c([c])[O];210.121:[C]([C])[C]C(=O)O[C]([C])[C]c([c])[c]c([c])[O];211.122:[C]([C])([C][C]O[C]([C])[C]c([c])[c]c([c])[O])[O];219.1002:[C]([C])[C]C(=O)O[C]([C])[C]c1[c][c][c]c([c]1)[O];237.1116:[C]([C])[C]C(=O)O[C]([C])[C]c1[c]c([c]c([c]1)[O])[O];238.1145:[C]([C])[C]C(=O)O[C]([C])[C]c1[c]c([c]c([c]1)[O])[O] 254.115423676 CNP0432533 C13H18O5 57.0693:[C4H6+2H]+H+;79.0547:[C6H8-H]+;81.0699:[C6H8]+H+;83.0499:[C5H7O]+;87.0444:[C4H7O2]+;105.0456:[C4H7O3+H]+H+;107.0489:[C7H5O+H]+H+;109.0287:[C6H5O2]+;111.044:[C6H5O2+H]+H+;125.0598:[C7H7O2+H]+H+;135.0446:[C8H8O2-H]+;141.0921:[C8H11O2+H]+H+;149.059:[C9H10O2-H]+;153.0542:[C8H8O3]+H+;181.0492:[C9H8O4]+H+;182.0547:[C9H8O4+H]+H+;209.1171:[C12H15O3+H]+H+;210.121:[C12H15O3+2H]+H+;211.122:[C12H17O3+H]+H+;219.1002:[C13H14O3]+H+;237.1116:[C13H16O4]+H+;238.1145:[C13H16O4+H]+H+ UHFFFAOYSA OXCUZVSTMRVDQX 323.9436604165893 57.0693_13.7;79.0547_23.1;81.0699_18.4;83.0499_59.3;87.0444_19.4;105.0456_13.4;107.0489_90.5;109.0287_12.5;111.044_109.3;125.0598_19.4;135.0446_30.6;141.0921_12.8;149.059_29.3;153.0542_149.9;181.0492_37.5;182.0547_12.5;209.1171_999.0;210.121_96.8;211.122_19.0;219.1002_26.2;237.1116_103.0;238.1145_24.0 22 47 786 786_CNP0432533 0.8588374706276853 0.6847366272158552 InChI=1S/C13H18O5/c1-4-18-12(14)6-5-9-7-10(16-2)13(15)11(8-9)17-3/h7-8,15H,4-6H2,1-3H3 1584.0;1684.0;1291.0;348.0;1584.0;1303.0;1967.0;2067.0;1203.0;360.0;1772.0;460.0;1584.0;1572.0;708.0;1324.0;708.0;1324.0;708.0;348.0 2 83.0499:[C]([C])O[C][C][C];87.0444:[C]([C])OC([C])=O;107.0489:[C][C]c([c])[c][c]O[C];109.0287:[c]([c])c(c([c])O[C])[O];111.044:[C]([C][c][c])C(=O)O[C];121.0276:[c]1[c][c]c(c([c]1)O[C])[O];125.0598:[C]([C])OC([C][C][c][c])=O;135.0446:c1([C])[c][c]c(c([c]1)O[C])[O];141.0921:[C]([C])OC([C][C]c([c])[c])=O;149.059:c1([C])[c]c([c]c([c]1)O[C])O[C];153.0542:[c]1[c]c(c(c([c]1)O[C])[O])O[C];169.0466:[C]([C][c][c]c([c][O])O[C])C(=O)[O];181.0492:[C]([C]c([c])[c]c([c][O])O[C])C(=O)[O];182.0547:[C]([C]c([c])[c]c([c][O])O[C])C(=O)[O];209.1171:[C]([C])O[C][C][C]c1[c][c]c(c([c]1)O[C])[O];210.121:[C]([C])O[C][C][C]c([c][c]O[C])[c][c]O[C];211.122:[C]([C])O[C][C][C]c([c][c]O[C])[c][c]O[C];219.1002:[C]([C])O[C][C][C]c1[c]c([c]c([c]1)O[C])O[C];237.1116:[C]([C])OC([C][C]c1[c]c([c]c([c]1)O[C])O[C])=O;238.1145:[C]([C])OC([C][C]c1[c]c([c]c([c]1)O[C])O[C])=O 254.115423676 CNP0247255 C13H18O5 83.0499:[C5H9O-2H]+;87.0444:[C4H7O2]+;107.0489:[C7H9O-2H]+;109.0287:[C6H5O2]+;111.044:[C6H7O2]+;121.0276:[C7H5O2]+;125.0598:[C7H10O2-H]+;135.0446:[C8H7O2]+;141.0921:[C8H11O2+H]+H+;149.059:[C9H9O2]+;153.0542:[C8H9O3]+;169.0466:[C8H9O4]+;181.0492:[C9H10O4-H]+;182.0547:[C9H10O4]+;209.1171:[C12H14O3+2H]+H+;210.121:[C12H17O3]+H+;211.122:[C12H17O3+H]+H+;219.1002:[C13H16O3-H]+;237.1116:[C13H16O4]+H+;238.1145:[C13H16O4+H]+H+ UHFFFAOYSA YRLOMFFWKXTKBV 323.42125152585874 83.0499_59.3;87.0444_19.4;107.0489_90.5;109.0287_12.5;111.044_109.3;121.0276_14.7;125.0598_19.4;135.0446_30.6;141.0921_12.8;149.059_29.3;153.0542_149.9;169.0466_15.0;181.0492_37.5;182.0547_12.5;209.1171_999.0;210.121_96.8;211.122_19.0;219.1002_26.2;237.1116_103.0;238.1145_24.0 20 47 786 786_CNP0247255 0.8552203177088693 0.6788882544842426 InChI=1S/C13H18O5/c1-5-7(2)11(16)10-8(14)6-9(15)12(17-3)13(10)18-4/h6-7,14-15H,5H2,1-4H3 348.0;348.0;2167.0;1967.0;1572.0;808.0;1224.0;908.0;1303.0;1784.0;2067.0;720.0;360.0;1684.0;460.0;1672.0;1572.0;1324.0;1784.0;1224.0;1684.0;808.0 2 57.0693:[C]([C])[C][C];79.0547:[C]([C])[C]([C])[C][c];81.0699:[C]([C])[C]([C])[C][c];83.0499:[C]([C])([C])C([c])=O;87.0444:[c]([c]O[C])O[C];107.0489:[C]([C])[C]([C])C([c][c])=O;109.0287:[C]([C])C([c]c([c])[O])=O;111.044:[C]([C])([C])C([c][c][O])=O;125.0598:[C]([C])[C]([C])C([c][c][O])=O;135.0446:[C]([C])[C]([C])C(c([c][O])[c])=O;141.0921:[C]([C])[C]([C])C([c][c]O[C])=O;149.059:[C]([C])[C]([C])C(c(c([c])[O])[c])=O;153.0542:[c]1[c]c(c(c([c]1)O[C])O[C])[O];169.0466:c1([c]c(c(c([c]1)O[C])O[C])[O])[O];181.0492:[c]1[c]c(c(c(c1[C]=O)O[C])O[C])[O];182.0547:[c]1[c]c(c(c(c1[C]=O)O[C])O[C])[O];209.1171:[C]([C])[C]([C])[C]c1c([c]c([c]c1O[C])[O])[O];210.121:[C]([C])[C]([C])C([c]c(c([c][c])O[C])O[C])=O;211.122:[C]([C])[C]([C])[C][c]c(c(c([c])[O])O[C])O[C];219.1002:[C]([C])[C]([C])C(c1[c][c][c]c(c1O[C])O[C])=O;237.1116:[C]([C])[C]([C])C(c1[c][c]c(c(c1O[C])O[C])[O])=O;238.1145:[C]([C])[C]([C])C(c1[c][c]c(c(c1O[C])O[C])[O])=O 254.115423676 CNP0192794 C13H18O5 57.0693:[C4H9]+;79.0547:[C6H9-2H]+;81.0699:[C6H9]+;83.0499:[C5H6O]+H+;87.0444:[C4H6O2]+H+;107.0489:[C7H8O-H]+;109.0287:[C6H6O2-H]+;111.044:[C6H7O2]+;125.0598:[C7H10O2-H]+;135.0446:[C8H9O2-2H]+;141.0921:[C8H12O2]+H+;149.059:[C9H10O2-H]+;153.0542:[C8H7O3+H]+H+;169.0466:[C8H9O4]+;181.0492:[C9H7O4+H]+H+;182.0547:[C9H7O4+2H]+H+;209.1171:[C12H14O3+2H]+H+;210.121:[C12H15O3+2H]+H+;211.122:[C12H17O3+H]+H+;219.1002:[C13H14O3]+H+;237.1116:[C13H16O4]+H+;238.1145:[C13H16O4+H]+H+ UHFFFAOYSA FYGRFYYKRWLZOI 320.6588930466013 57.0693_13.7;79.0547_23.1;81.0699_18.4;83.0499_59.3;87.0444_19.4;107.0489_90.5;109.0287_12.5;111.044_109.3;125.0598_19.4;135.0446_30.6;141.0921_12.8;149.059_29.3;153.0542_149.9;169.0466_15.0;181.0492_37.5;182.0547_12.5;209.1171_999.0;210.121_96.8;211.122_19.0;219.1002_26.2;237.1116_103.0;238.1145_24.0 22 47 786 786_CNP0192794 0.8533670729209355 0.676667212151467 InChI=1S/C13H18O5/c1-4-5-6-7-9-12(13(15)17-3)10(16-2)8-11(14)18-9/h8H,4-7H2,1-3H3 348.0;1044.0;808.0;1420.0;1168.0;908.0;1508.0;1256.0;808.0;708.0;708.0;820.0;720.0;1256.0;1056.0;1056.0;1144.0;1520.0;696.0 2 57.0693:[C]([C])[C][C];83.0499:[C]([C])[C][C][c]o;87.0444:[C]([C])[c]oc=O;93.0701:[C]([C])[C][C][C][c][c];109.0287:[C]([C])[c][c]C(=O)O[C];111.044:[C]([C])[c][c]C(=O)O[C];125.0598:[C]([C])[C][c][c]C(=O)O[C];141.0921:[C]([C])[C][C][C]c([c])oc=O;149.059:[C]([C])[C][C][C][c]oc([c][c])=O;153.0542:[C]([C])c1[c]c([c]c(=O)o1)O[C];169.0466:[C]([C])[C]c([c]C(=O)O[C])oc=O;181.0492:[C]([C])c1c([c][c]c(=O)o1)C(=O)O[C];181.1212:[C]([C])[C][C][C][c][c]c([c]c=O)O[C];182.0547:[C]([C])c1c([c][c]c(=O)o1)C(=O)O[C];209.1171:[C]([C])[C][C][C][c]c(c([c])O[C])C(=O)O[C];210.121:[C]([C])[C][C][C][c]c(c([c])O[C])C(=O)O[C];211.122:[C]([C])[C][C][C][c]c(c([c])O[C])C(=O)O[C];237.1116:[C]([C])[C][C][C][c]c(c([c]c=O)O[C])C(=O)O[C];238.1145:[C]([C])[C][C][C][c]c(c([c]c=O)O[C])C(=O)O[C] 254.115423676 CNP0303613 C13H18O5 57.0693:[C4H9]+;83.0499:[C5H8O-H]+;87.0444:[C4H4O2+2H]+H+;93.0701:[C7H11-2H]+;109.0287:[C6H7O2-2H]+;111.044:[C6H7O2]+;125.0598:[C7H9O2]+;141.0921:[C8H11O2+H]+H+;149.059:[C9H11O2-2H]+;153.0542:[C8H8O3]+H+;169.0466:[C8H9O4]+;181.0492:[C9H7O4+H]+H+;181.1212:[C11H15O2+H]+H+;182.0547:[C9H7O4+2H]+H+;209.1171:[C12H18O3-H]+;210.121:[C12H18O3]+;211.122:[C12H18O3]+H+;237.1116:[C13H18O4-H]+;238.1145:[C13H18O4]+ UHFFFAOYSA YJADFPIZQHEYNC 319.6098294177445 57.0693_13.7;83.0499_59.3;87.0444_19.4;93.0701_17.2;109.0287_12.5;111.044_109.3;125.0598_19.4;141.0921_12.8;149.059_29.3;153.0542_149.9;169.0466_15.0;181.0492_37.5;181.1212_24.0;182.0547_12.5;209.1171_999.0;210.121_96.8;211.122_19.0;237.1116_103.0;238.1145_24.0 19 47 786 786_CNP0303613 0.8520188547082339 0.641266144793775 InChI=1S/C13H18O5/c1-7-4-5-9-10-13(7,6-16-8(2)14)11(15)12(3,17-9)18-10/h4-5,7,9-11,15H,6H2,1-3H3 1420.0;1516.0;1416.0;1404.0;1156.0;920.0;1404.0;1056.0;1416.0;1516.0;1616.0;1203.0;360.0;460.0;1392.0;1504.0;1404.0;1244.0;1044.0 2 79.0547:[C](=[C][C][C])[C][C];81.0699:[C](=[C][C][C])[C][C];83.0499:[C](=[C])[C]O[C][C];87.0444:[C]([C])([C][O])O[C];111.044:[C](=[C])[C]O[C]([C])O[C];125.0598:[C]([C])[C]([C]OC([C])=O)[C];141.0921:[C](=[C][C][C])[C]O[C]([C])[C][O];149.059:[C]1=[C][C]([C])[C][C]2[C]1O[C]([C])O2;153.0542:[C](=[C])[C]1[C]2[C][C](C([C])(O1)O2)[O];169.0466:[C]1([C])[C]2[C]([C][O])[C](C([C])(O1)O2)[O];181.0492:C([C])(=O)O[C][C]1[C]2[C]OC([C])([C]1)O2;181.1212:[C]1=[C][C]([C])C2([C])[C]3[C]1OC([C])([C]2)O3;182.0547:C([C])(=O)O[C][C]1[C]2[C]OC([C])([C]1)O2;209.1171:[C]1=[C][C]([C])[C]([C]OC([C])=O)[C]([C]1)O[C][C];210.121:[C]1=[C][C]([C])[C]([C]OC([C])=O)[C]([C]1)O[C][C];211.122:[C]1=[C][C]([C])[C]([C]OC([C])=O)[C]([C]1)O[C][C];219.1002:[C]1=[C][C]([C])C2([C]O[C][C])[C]3[C]1OC([C])([C]2)O3;237.1116:[C]1=[C][C]([C])C2([C]OC([C])=O)[C]3[C]1OC([C])([C]2)O3;238.1145:[C]1=[C][C]([C])C2([C]OC([C])=O)[C]3[C]1OC([C])([C]2)O3 254.115423676 CNP0297563 C13H18O5 79.0547:[C6H8-H]+;81.0699:[C6H8]+H+;83.0499:[C5H6O]+H+;87.0444:[C4H6O2]+H+;111.044:[C6H7O2]+;125.0598:[C7H10O2-H]+;141.0921:[C8H12O2]+H+;149.059:[C9H11O2-2H]+;153.0542:[C8H9O3]+;169.0466:[C8H10O4-H]+;181.0492:[C9H10O4-H]+;181.1212:[C11H14O2+2H]+H+;182.0547:[C9H10O4]+;209.1171:[C12H16O3]+H+;210.121:[C12H16O3+H]+H+;211.122:[C12H16O3+2H]+H+;219.1002:[C13H16O3-H]+;237.1116:[C13H16O4]+H+;238.1145:[C13H16O4+H]+H+ UHFFFAOYSA OORYNKYVIJUTKH 302.8888639324753 79.0547_23.1;81.0699_18.4;83.0499_59.3;87.0444_19.4;111.044_109.3;125.0598_19.4;141.0921_12.8;149.059_29.3;153.0542_149.9;169.0466_15.0;181.0492_37.5;181.1212_24.0;182.0547_12.5;209.1171_999.0;210.121_96.8;211.122_19.0;219.1002_26.2;237.1116_103.0;238.1145_24.0 19 47 786 786_CNP0297563 0.821880272871511 0.6081865911539085 InChI=1S/C13H18O5/c1-4-5-9-8-10(13(15)17-3)11(18-9)6-7-12(14)16-2/h8H,4-7H2,1-3H3 1455.0;1455.0;1803.0;1703.0;1455.0;808.0;1191.0;348.0;908.0;1303.0;2046.0;843.0;796.0;743.0;1803.0;1703.0;1915.0;1703.0;708.0;1455.0;708.0;696.0 2 57.0693:[C]([C])[C][c];79.0547:[C]([C])[C][c][c][c];81.0699:[C]([C])[C][c][c][c];83.0499:[C]([C])[C]c([c])o;87.0444:[C]([C])C(=O)O[C];107.0489:[C]([C])[C]c1[c][c][c]o1;109.0287:[c]([C])[c][c]C(=O)O[C];111.044:[c]([C])[c][c]C(=O)O[C];121.0276:[C]([C])[C]c([c][c][C]=O)o;125.0598:[C]([C])[c][c][c]C(=O)O[C];135.0446:[C]([C])[C]c1[c]c([c]o1)[C]=O;141.0921:[C]([C])[C][c][c][c]C(=O)O[C];149.059:[C]([C])[C]c1[c]c(c([C])o1)[C]=O;153.0542:[C]([C])c1[c]c([c]o1)C(=O)O[C];169.0466:[C]([C][c][c]C(=O)O[C])C(=O)O[C];181.0492:[C]([C]c1c([c][c]o1)C(=O)O[C])[C]=O;181.1212:[C]([C])[C]c1[c]c(c([C][C])o1)[C]O[C];182.0547:[C]([C]c1c([c][c]o1)C(=O)O[C])[C]=O;209.1171:[C]([C])[C]c1[c]c(c([C][C][C])o1)C(=O)O[C];210.121:[C]([C])[C][c][c]c([c][C][C][C]=O)C(=O)O[C];237.1116:[C]([C])[C]c1[c]c(c([C][C][C]O[C])o1)C(=O)O[C];238.1145:[C]([C])[C]c1[c]c(c([C][C][C]O[C])o1)C(=O)O[C] 254.115423676 CNP0319318 C13H18O5 57.0693:[C4H7+H]+H+;79.0547:[C6H8-H]+;81.0699:[C6H8]+H+;83.0499:[C5H8O-H]+;87.0444:[C4H7O2]+;107.0489:[C7H8O-H]+;109.0287:[C6H6O2-H]+;111.044:[C6H6O2]+H+;121.0276:[C7H7O2-2H]+;125.0598:[C7H8O2]+H+;135.0446:[C8H7O2]+;141.0921:[C8H11O2+H]+H+;149.059:[C9H9O2]+;153.0542:[C8H8O3]+H+;169.0466:[C8H10O4-H]+;181.0492:[C9H7O4+H]+H+;181.1212:[C11H15O2+H]+H+;182.0547:[C9H7O4+2H]+H+;209.1171:[C12H14O3+2H]+H+;210.121:[C12H15O3+2H]+H+;237.1116:[C13H18O4-H]+;238.1145:[C13H18O4]+ UHFFFAOYSA PSPVRBHDIYOEIW 287.2644176667292 57.0693_13.7;79.0547_23.1;81.0699_18.4;83.0499_59.3;87.0444_19.4;107.0489_90.5;109.0287_12.5;111.044_109.3;121.0276_14.7;125.0598_19.4;135.0446_30.6;141.0921_12.8;149.059_29.3;153.0542_149.9;169.0466_15.0;181.0492_37.5;181.1212_24.0;182.0547_12.5;209.1171_999.0;210.121_96.8;237.1116_103.0;238.1145_24.0 22 47 786 786_CNP0319318 0.8116178472161565 0.5873826846942276 InChI=1S/C13H18O5/c1-9-8-10(4-6-12(14)16-2)18-11(9)5-7-13(15)17-3/h8H,4-7H2,1-3H3 1803.0;1703.0;896.0;1684.0;1191.0;348.0;1584.0;1303.0;2046.0;843.0;796.0;743.0;1815.0;1455.0;1915.0;1455.0;708.0;1455.0;708.0;696.0 2 79.0547:[C][C][c]c([C])[c];81.0699:[C][C][c]c([C])[c];83.0499:c1([C])[c][c]o[c]1;87.0444:[C]([C])C(=O)O[C];107.0489:c1([C])[c]c([C])oc1[C];109.0287:[C]([C]c([c][C])o)[C]=O;111.044:[C]([C][c][c])C(=O)O[C];121.0276:[C]([C]c(c([C])[c])o)[C]=O;125.0598:[C]([C][c][c][C])C(=O)O[C];135.0446:[C]([C]c1c([C])[c][c]o1)[C]=O;141.0921:[C]([C][c]c([C])[c])C(=O)O[C];149.059:[C]([C]c1c([C])[c]c([C])o1)[C]=O;153.0542:[C]([C]c1[c][c][c]o1)C(=O)O[C];181.0492:[C]([C][c]o[c][C][C]C(=O)O[C])[C]=O;181.1212:[C][C]c1[c]c([C])c([C][C][C]O[C])o1;182.0547:[C]([C][c]o[c][C][C]C(=O)O[C])[C]=O;209.1171:[C]([C]c1[c]c([C])c([C][C]C(=O)O[C])o1)[C];210.121:[C]([C][c][c]c([C])[c][C][C]C(=O)O[C])[C]=O;237.1116:[C]([C]c1[c]c([C])c([C][C]C(=O)O[C])o1)[C]O[C];238.1145:[C]([C]c1[c]c([C])c([C][C]C(=O)O[C])o1)[C]O[C] 254.115423676 CNP0363267 C13H18O5 79.0547:[C6H8-H]+;81.0699:[C6H8]+H+;83.0499:[C5H4O+2H]+H+;87.0444:[C4H7O2]+;107.0489:[C7H8O-H]+;109.0287:[C6H6O2-H]+;111.044:[C6H8O2-H]+;121.0276:[C7H7O2-2H]+;125.0598:[C7H10O2-H]+;135.0446:[C8H7O2]+;141.0921:[C8H11O2+H]+H+;149.059:[C9H9O2]+;153.0542:[C8H8O3]+H+;181.0492:[C9H10O4-H]+;181.1212:[C11H15O2+H]+H+;182.0547:[C9H10O4]+;209.1171:[C12H14O3+2H]+H+;210.121:[C12H15O3+2H]+H+;237.1116:[C13H18O4-H]+;238.1145:[C13H18O4]+ UHFFFAOYSA KQFGRUXVYPZKRF 277.4381206696272 79.0547_23.1;81.0699_18.4;83.0499_59.3;87.0444_19.4;107.0489_90.5;109.0287_12.5;111.044_109.3;121.0276_14.7;125.0598_19.4;135.0446_30.6;141.0921_12.8;149.059_29.3;153.0542_149.9;181.0492_37.5;181.1212_24.0;182.0547_12.5;209.1171_999.0;210.121_96.8;237.1116_103.0;238.1145_24.0 20 47 786 786_CNP0363267 0.8013473942678863 0.5124118556102478 InChI=1S/C13H18O5/c1-15-10-7-9(5-6-12(14)17-3)8-11(16-2)13(10)18-4/h7-8H,5-6H2,1-4H3 1572.0;1784.0;348.0;1684.0;1303.0;843.0;1772.0;743.0;1684.0;1324.0;1784.0;1224.0;708.0;1672.0;708.0;708.0 2 83.0499:[c]([C])[c][c]O[C];87.0444:[C]([C])C(=O)O[C];107.0489:[C][C]c([c])[c][c]O[C];109.0287:[c]([c])c([c]O[C])O[C];111.044:[C]([C][c][c])C(=O)O[C];121.0276:[c]([c])c(c([c])O[C])O[C];125.0598:[C]([C]c([c])[c])C(=O)O[C];135.0446:[c]1[c][c]c(c([c]1)O[C])O[C];141.0921:[C][C][c][c]c([c]O[C])O[C];149.059:c1([C])[c][c]c(c([c]1)O[C])O[C];153.0542:[c]1[c]c(c(c([c]1)O[C])O[C])[O];181.0492:[C]([C][c][c]c([c]O[C])[O])C(=O)O[C];182.0547:[C]([C][c][c]c([c]O[C])[O])C(=O)O[C];209.1171:[C]([C]c1[c][c]c(c([c]1)O[C])O[C])[C]O[C];237.1116:[C]([C]c1[c]c(c(c([c]1)O[C])O[C])O[C])[C]O[C];238.1145:[C]([C]c1[c]c(c(c([c]1)O[C])O[C])O[C])[C]O[C] 254.115423676 CNP0411619 C13H18O5 83.0499:[C5H6O]+H+;87.0444:[C4H7O2]+;107.0489:[C7H9O-2H]+;109.0287:[C6H6O2-H]+;111.044:[C6H8O2-H]+;121.0276:[C7H7O2-2H]+;125.0598:[C7H9O2]+;135.0446:[C8H7O2]+;141.0921:[C8H11O2+H]+H+;149.059:[C9H9O2]+;153.0542:[C8H8O3]+H+;181.0492:[C9H11O4-2H]+;182.0547:[C9H11O4-H]+;209.1171:[C12H14O3+2H]+H+;237.1116:[C13H18O4-H]+;238.1145:[C13H18O4]+ UHFFFAOYSA KCQHYTFTCZDNMC 242.02719272078767 83.0499_59.3;87.0444_19.4;107.0489_90.5;109.0287_12.5;111.044_109.3;121.0276_14.7;125.0598_19.4;135.0446_30.6;141.0921_12.8;149.059_29.3;153.0542_149.9;181.0492_37.5;182.0547_12.5;209.1171_999.0;237.1116_103.0;238.1145_24.0 16 47 786 786_CNP0411619 0.7698195442707426 0.5115146710389609 InChI=1S/C13H18O5/c1-15-10-8-12(17-3)11(16-2)7-9(10)5-6-13(14)18-4/h7-8H,5-6H2,1-4H3 1572.0;1784.0;348.0;1684.0;1303.0;843.0;1772.0;743.0;1684.0;1324.0;1784.0;1572.0;708.0;1672.0;708.0;708.0 2 83.0499:[c]([C])c([c])O[C];87.0444:[C]([C])C(=O)O[C];107.0489:[C][C]c([c])c([c])O[C];109.0287:[C]([C][c][c])C(=O)O[C];111.044:c([c])(c([c])O[C])O[C];121.0276:[c][c]c(c([c])O[C])O[C];125.0598:[c]([C])c([c][c]O[C])O[C];135.0446:[c]1[c]c(c([c][c]1)O[C])O[C];141.0921:[C][C][c]c([c][c]O[C])O[C];149.059:c1([C])[c]c(c([c][c]1)O[C])O[C];153.0542:[c]1[c]c(c([c]c1[O])O[C])O[C];181.0492:[C]([C][c]c([c][c]O[C])[O])C(=O)O[C];182.0547:[C]([C][c]c([c][c]O[C])[O])C(=O)O[C];209.1171:[C]([C]c1[c]c(c([c][c]1)O[C])O[C])[C]O[C];237.1116:[C]([C]c1[c]c(c([c]c1O[C])O[C])O[C])[C]O[C];238.1145:[C]([C]c1[c]c(c([c]c1O[C])O[C])O[C])[C]O[C] 254.115423676 CNP0326784 C13H18O5 83.0499:[C5H6O]+H+;87.0444:[C4H7O2]+;107.0489:[C7H9O-2H]+;109.0287:[C6H6O2-H]+;111.044:[C6H8O2-H]+;121.0276:[C7H7O2-2H]+;125.0598:[C7H9O2]+;135.0446:[C8H7O2]+;141.0921:[C8H11O2+H]+H+;149.059:[C9H9O2]+;153.0542:[C8H8O3]+H+;181.0492:[C9H11O4-2H]+;182.0547:[C9H11O4-H]+;209.1171:[C12H14O3+2H]+H+;237.1116:[C13H18O4-H]+;238.1145:[C13H18O4]+ UHFFFAOYSA SULPGCHHOCMNSJ 241.60342605582176 83.0499_59.3;87.0444_19.4;107.0489_90.5;109.0287_12.5;111.044_109.3;121.0276_14.7;125.0598_19.4;135.0446_30.6;141.0921_12.8;149.059_29.3;153.0542_149.9;181.0492_37.5;182.0547_12.5;209.1171_999.0;237.1116_103.0;238.1145_24.0 16 47 786 786_CNP0326784 0.7686458010673983 0.485900916104455 InChI=1S/C16H16NO2/c1-17(2)15-10-8-11-7-9-13(18-3)12-5-4-6-14(19-15)16(11)12/h4-10H,1-3H3/q+1 2184.0;1629.0;2679.0;2284.0;1729.0;2296.0;1629.0;2184.0;1563.0;1663.0;1203.0;2184.0;1103.0;2679.0;2579.0;2579.0 2 77.0381:[c][c]c([C]=[C])[c];83.0499:[c]([c][c])[c]O[C];107.0489:[c]([c][c])c([c][c])O[C];121.0276:[c]([c][c][c][O+])[c][c]O[C];135.0446:[c]([c])c([c]c([c])[c]O[C])[O+];149.059:[c]([c][c][c][O+])[c]c([c][c])O[C];169.0466:[c]1[c][c]c2c([c][C]=[C]C([N][C])=[O+]2)[c]1;177.1272:[c]([c][c][C]=[C][C]N([C])[C])c([c])O[C];181.0492:[c]1[c][c]c2c(c([c])[C]=[C]C([N][C])=[O+]2)[c]1;181.1212:[c]([c][c][C]=[C]C(N([C])[C])=[O+])[c]O[C];182.0547:[c]1[c][c]c2c(c([c])[C]=[C]C([N][C])=[O+]2)[c]1;191.1064:[c]([c])c([c]c([c])[c]O[C])[O+]=[C]N([C])[C];209.1171:[c]1[c][c][c]c2c([c][c][c]c12)[C]=[C][C]N([C])[C];210.121:[c]1[c][c][c]c2c([c][c][c]c12)[C]=[C][C]N([C])[C];237.1116:[c]1[c][c][c]c2c([c][c]c(c12)O[C])[C]=[C][C]N([C])[C];238.1145:[c]1[c][c][c]c2c([c][c]c(c12)O[C])[C]=[C][C]N([C])[C] 254.11755517209 CNP0378484 C16H16NO2+ 77.0381:[C6H4]+H+;83.0499:[C5H5O+H]+H+;107.0489:[C7H6O]+H+;121.0276:[C7H6O2-H]+;135.0446:[C8H6O2]+H+;149.059:[C9H8O2]+H+;169.0466:[C11H8NO-H]+;177.1272:[C11H13NO+H]+H+;181.0492:[C12H9NO-2H]+;181.1212:[C10H13NO2+H]+H+;182.0547:[C12H9NO-H]+;191.1064:[C11H12NO2]+H+;209.1171:[C15H13N+H]+H+;210.121:[C15H13N+2H]+H+;237.1116:[C16H16NO-H]+;238.1145:[C16H16NO]+ UHFFFAOYSA KHBAZUIOHWWZJW 229.50529613559613 77.0381_19.4;83.0499_59.3;107.0489_90.5;121.0276_14.7;135.0446_30.6;149.059_29.3;169.0466_15.0;177.1272_19.4;181.0492_37.5;181.1212_24.0;182.0547_12.5;191.1064_115.5;209.1171_999.0;210.121_96.8;237.1116_103.0;238.1145_24.0 16 47 786 786_CNP0378484 0.7566546756412142 0.4611075881085253 InChI=1S/C13H18O5/c1-3-10(15)12(17)13(18)11(16)8-6-4-5-7-9(2)14/h3,9-18H,1,7H2,2H3 1397.0;1197.0;696.0;1297.0;348.0;796.0;696.0;348.0;808.0;1060.0;720.0;348.0;360.0;460.0;696.0;896.0;796.0;896.0;708.0;696.0 2 77.0381:C(#C[C])[C][C][C];79.0547:C(#C[C])[C][C][C];83.0499:C(#[C])[C][C]([C])[O];87.0444:[C](=[C])[C]([C][O])[O];91.0543:C(#CC#[C])[C][C][C];105.0456:[C]([C])([C]([C][O])[O])[O];107.0489:C(#CC#[C])[C][C]([C])[O];109.0287:[C]#CC#C[C]([C][O])[O];111.044:[C]#CC#C[C]([C][O])[O];121.0276:C(#CC#C[C][O])[C][C][O];125.0598:C(#CC#C[C][O])[C][C][O];149.059:C(#CC#C[C]([C][O])[O])[C][C][C];153.0542:C(#CC#C[C]([C][O])[O])[C][C][O];163.0368:[C](=[C])[C][C]([C]([C](C#C[C])[O])[O])[O];169.0466:[C]#CC#C[C]([C]([C]([C][O])[O])[O])[O];181.0492:C(#CC#C[C]([C]([C][O])[O])[O])[C][C][O];182.0547:C(#CC#C[C]([C]([C][O])[O])[O])[C][C][O];219.1002:[C](=[C])[C][C]([C]([C](C#CC#C[C][C][C])[O])[O])[O];237.1116:[C](=[C])[C]([C]([C]([C](C#CC#C[C][C][C])[O])[O])[O])[O];238.1145:[C](=[C])[C]([C]([C]([C](C#CC#C[C][C][C])[O])[O])[O])[O] 254.115423676 CNP0135900 C13H18O5 77.0381:[C6H5]+;79.0547:[C6H5+H]+H+;83.0499:[C5H7O]+;87.0444:[C4H7O2]+;91.0543:[C7H5+H]+H+;105.0456:[C4H7O3+H]+H+;107.0489:[C7H7O]+;109.0287:[C6H4O2]+H+;111.044:[C6H4O2+2H]+H+;121.0276:[C7H6O2-H]+;125.0598:[C7H6O2+2H]+H+;149.059:[C9H8O2]+H+;153.0542:[C8H8O3]+H+;163.0368:[C9H9O3-2H]+;169.0466:[C8H8O4]+H+;181.0492:[C9H10O4-H]+;182.0547:[C9H10O4]+;219.1002:[C13H14O3]+H+;237.1116:[C13H16O4]+H+;238.1145:[C13H16O4+H]+H+ UHFFFAOYSA OPLQVLKYKXINFN 217.7946779924733 77.0381_19.4;79.0547_23.1;83.0499_59.3;87.0444_19.4;91.0543_40.6;105.0456_13.4;107.0489_90.5;109.0287_12.5;111.044_109.3;121.0276_14.7;125.0598_19.4;149.059_29.3;153.0542_149.9;163.0368_14.7;169.0466_15.0;181.0492_37.5;182.0547_12.5;219.1002_26.2;237.1116_103.0;238.1145_24.0 20 47 786 786_CNP0135900 0.7316333428988911 0.3927576206681148 InChI=1S/C13H18O5/c1-16-11-7-13(18-3)12(17-2)6-9(11)4-5-10(15)8-14/h4-7,10,14-15H,8H2,1-3H3 1172.0;1672.0;1784.0;348.0;1684.0;720.0;360.0;1572.0;460.0;1672.0;1324.0;1772.0;1572.0;708.0;972.0;708.0 2 83.0499:[c]([c])c([c])O[C];87.0444:[C](=[C])[C]([C][O])[O];107.0489:[C]=[C]c([c])c([c])O[C];109.0287:[C](=[C][c][c]O[C])[C][O];111.044:c([c])(c([c])O[C])O[C];121.0276:[C](=[C][c]c([c])O[C])[C][O];125.0598:[c][c]c(c([c])O[C])O[C];135.0446:[c]1[c]c(c([c][c]1)O[C])O[C];149.059:c1([C])[c]c(c([c][c]1)O[C])O[C];153.0542:[c]1[c]c(c([c]c1[O])O[C])O[C];163.0368:c1([C])[c]c(c([c]c1[O])O[C])O[C];181.0492:[C](=[C][c]c([c][c]O[C])[O])[C]([C][O])[O];182.0547:[C](=[C][c]c([c][c]O[C])[O])[C]([C][O])[O];219.1002:[C](=[C]c1[c]c(c([c]c1O[C])O[C])O[C])[C][C];237.1116:[C](=[C]c1[c]c(c([c]c1O[C])O[C])O[C])[C]([C])[O];238.1145:[C](=[C]c1[c]c(c([c]c1O[C])O[C])O[C])[C]([C])[O] 254.115423676 CNP0222653 C13H18O5 83.0499:[C5H5O+H]+H+;87.0444:[C4H7O2]+;107.0489:[C7H7O]+;109.0287:[C6H6O2-H]+;111.044:[C6H8O2-H]+;121.0276:[C7H7O2-2H]+;125.0598:[C7H8O2]+H+;135.0446:[C8H7O2]+;149.059:[C9H8O2]+H+;153.0542:[C8H8O3]+H+;163.0368:[C9H9O3-2H]+;181.0492:[C9H11O4-2H]+;182.0547:[C9H11O4-H]+;219.1002:[C13H14O3]+H+;237.1116:[C13H16O4]+H+;238.1145:[C13H16O4+H]+H+ UHFFFAOYSA UDDOAMMNLZPLMO 185.51097775985727 83.0499_59.3;87.0444_19.4;107.0489_90.5;109.0287_12.5;111.044_109.3;121.0276_14.7;125.0598_19.4;135.0446_30.6;149.059_29.3;153.0542_149.9;163.0368_14.7;181.0492_37.5;182.0547_12.5;219.1002_26.2;237.1116_103.0;238.1145_24.0 16 47 786 786_CNP0222653 0.7123470732080586 0.3916072148689393 InChI=1S/C14H14N4O/c1-15-14-17-13(19)12(18(14)2)7-9-8-16-11-6-4-3-5-10(9)11/h3-8,16H,1-2H3,(H,15,17,19) 1225.0;610.0;1265.0;1115.0;1422.0;1015.0;1773.0;2648.0;1324.0;653.0;2077.0;843.0;1555.0;743.0;958.0;917.0;853.0;612.0;1529.0;1324.0;1158.0 2 77.0381:[c]1[c][c][c][c][c]1;83.0499:N([C])=[C]N([C])[C];87.0444:C([C][N][C])([N])=O;91.0543:[c]1[c][c]c([c])[c][c]1;103.0527:[c]1[c][c][c]c([c]1)n[c];105.0456:[c][C]=[C]N([C])[C]=N[C];107.0489:[C]1[C]N([C])C(=N[C])[N]1;109.0287:[C](=[C])C([N][C]=N[C])=O;111.044:C1([C]N([C])C(=[N])[N]1)=O;121.0276:C1(=[C])C([N]C(=[N])N1[C])=O;125.0598:C1([C]N([C])C(=N[C])[N]1)=O;135.0446:[c][C]=C1C([N]C(=[N])N1[C])=O;149.059:[c][C]=C1C([N]C(=N[C])N1[C])=O;153.0542:[c]1[c][c]c2c([C]=[C][N])[c]nc2[c]1;169.0466:[c]1[c][c]c2c([C]=[C][C]=O)[c]nc2[c]1;181.0492:[c]1[c][c]c2c([C]=C([C]=O)[N])[c]nc2[c]1;182.0547:[c]1[c][c]c2c([C]=C([C]=O)[N])[c]nc2[c]1;191.1064:[c]([c])[c][c][C]=C1C([N]C(=N[C])N1[C])=O;211.122:[c]1[c][c]c2c([C]=[C]N([C])[C]=N[C])[c]nc2[c]1;237.1116:[c]1[c][c]c2c([C]=C3[C][N]C(=N[C])N3[C])[c]nc2[c]1;238.1145:[c]1[c][c]c2c([C]=C3[C][N]C(=N[C])N3[C])[c]nc2[c]1 254.116761068 CNP0108481 C14H14N4O 77.0381:[C6H4]+H+;83.0499:[C4H6N2]+H+;87.0444:[C3H4N2O+2H]+H+;91.0543:[C7H4+2H]+H+;103.0527:[C7H6N-H]+;105.0456:[C6H7N2-2H]+;107.0489:[C5H7N3-2H]+;109.0287:[C5H5N2O]+;111.044:[C4H4N3O]+H+;121.0276:[C5H5N3O-2H]+;125.0598:[C5H7N3O]+;135.0446:[C6H5N3O]+;149.059:[C7H8N3O-H]+;153.0542:[C10H7N2-2H]+;169.0466:[C11H7NO]+;181.0492:[C11H7N2O-2H]+;182.0547:[C11H7N2O-H]+;191.1064:[C10H10N3O+2H]+H+;211.122:[C13H13N3]+;237.1116:[C14H14N4-H]+;238.1145:[C14H14N4]+ UHFFFAOYSA UVIKYYAHZODERH 184.96760726010064 77.0381_19.4;83.0499_59.3;87.0444_19.4;91.0543_40.6;103.0527_13.4;105.0456_13.4;107.0489_90.5;109.0287_12.5;111.044_109.3;121.0276_14.7;125.0598_19.4;135.0446_30.6;149.059_29.3;153.0542_149.9;169.0466_15.0;181.0492_37.5;182.0547_12.5;191.1064_115.5;211.122_19.0;237.1116_103.0;238.1145_24.0 21 47 786 786_CNP0108481 0.7026766565489342 0.3816710967242631 InChI=1S/C14H14N4O/c1-17-12(13(19)18(2)14(17)15)7-9-8-16-11-6-4-3-5-10(9)11/h3-8,15-16H,1-2H3 1225.0;610.0;1101.0;1115.0;1015.0;1773.0;2034.0;1324.0;1266.0;843.0;1555.0;743.0;958.0;917.0;853.0;612.0;1529.0;1324.0;1158.0 2 77.0381:[c]1[c][c][c][c][c]1;83.0499:[C](=[C])N([C])[C]=[N];91.0543:[c]1[c][c]c([c])[c][c]1;103.0527:[c]1[c][c][c]c([c]1)n[c];107.0489:[C]1[C]N([C])C(=[N])N1[C];109.0287:[C](=[C])C(N([C])[C]=[N])=O;111.044:C1([C][N]C(=[N])N1[C])=O;121.0276:C1(=[C])C(N([C])C(=[N])[N]1)=O;125.0598:C1([C]N([C])C(=[N])N1[C])=O;135.0446:[c][C]=C1C(N([C])C(=[N])[N]1)=O;149.059:[c][C]=C1C(N([C])C(=[N])N1[C])=O;153.0542:[c]1[c][c]c2c([C]=[C][N])[c]nc2[c]1;169.0466:[c]1[c][c]c2c([C]=[C][C]=O)[c]nc2[c]1;181.0492:[c]1[c][c]c2c([C]=C([C]=O)[N])[c]nc2[c]1;182.0547:[c]1[c][c]c2c([C]=C([C]=O)[N])[c]nc2[c]1;191.1064:c1([C]=C(C([N][C])=O)[N][C])[c]n[c]c1[c];211.122:[c]1[c][c]c2c([C]=[C]N([C])[C][N][C])[c]nc2[c]1;237.1116:[c]1[c][c]c2c([C]=C3[C]N([C])C(=[N])N3[C])[c]nc2[c]1;238.1145:[c]1[c][c]c2c([C]=C3[C]N([C])C(=[N])N3[C])[c]nc2[c]1 254.116761068 CNP0315319 C14H14N4O 77.0381:[C6H4]+H+;83.0499:[C4H5N2+H]+H+;91.0543:[C7H4+2H]+H+;103.0527:[C7H6N-H]+;107.0489:[C5H7N3-2H]+;109.0287:[C5H5N2O]+;111.044:[C4H4N3O]+H+;121.0276:[C5H5N3O-2H]+;125.0598:[C5H7N3O]+;135.0446:[C6H5N3O]+;149.059:[C7H8N3O-H]+;153.0542:[C10H7N2-2H]+;169.0466:[C11H7NO]+;181.0492:[C11H7N2O-2H]+;182.0547:[C11H7N2O-H]+;191.1064:[C10H10N3O+2H]+H+;211.122:[C13H13N3]+;237.1116:[C14H14N4-H]+;238.1145:[C14H14N4]+ UHFFFAOYSA AZGOVLGMSGAOMP 180.2744863754675 77.0381_19.4;83.0499_59.3;91.0543_40.6;103.0527_13.4;107.0489_90.5;109.0287_12.5;111.044_109.3;121.0276_14.7;125.0598_19.4;135.0446_30.6;149.059_29.3;153.0542_149.9;169.0466_15.0;181.0492_37.5;182.0547_12.5;191.1064_115.5;211.122_19.0;237.1116_103.0;238.1145_24.0 19 47 786 786_CNP0315319 0.6986044382603449 0.3806260001174422 InChI=1S/C14H14N4O/c1-15-14-17-12(13(19)18(14)2)7-9-8-16-11-6-4-3-5-10(9)11/h3-8,16H,1-2H3,(H,15,17) 1225.0;610.0;1101.0;1115.0;1422.0;1015.0;1773.0;2648.0;1324.0;1453.0;1877.0;843.0;1555.0;743.0;958.0;917.0;853.0;612.0;1529.0;1324.0;1353.0 2 77.0381:[c]1[c][c][c][c][c]1;83.0499:[C](=[C])[N][C]=N[C];87.0444:C([C][N])([N][C])=O;91.0543:[c]1[c][c]c([c])[c][c]1;103.0527:[c]1[c][c][c]c([c]1)n[c];105.0456:c1([C]=[C][N])[c]n[c][c]1;107.0489:[C]1[C][N]C(=N[C])N1[C];109.0287:C(=[C])([C]=O)[N][C]=N[C];111.044:C1([C][N]C(=[N])N1[C])=O;121.0276:C1(=[C])C(N([C])C(=[N])[N]1)=O;125.0598:C1([C][N]C(=N[C])N1[C])=O;135.0446:[c][C]=C1C(N([C])C(=[N])[N]1)=O;149.059:[c][C]=C1C(N([C])C(=N[C])[N]1)=O;153.0542:[c]1[c][c]c2c([C]=[C][C])[c]nc2[c]1;169.0466:[c]1[c][c]c2c([C]=[C][C]=O)[c]nc2[c]1;181.0492:[c]1[c][c]c2c([C]=[C]C([N])=O)[c]nc2[c]1;182.0547:[c]1[c][c]c2c([C]=[C]C([N])=O)[c]nc2[c]1;191.1064:[c]([c])[c][c][C]=C1C(N([C])C(=N[C])[N]1)=O;211.122:[c]1[c][c]c2c([C]=C([C])[N][C]=N[C])[c]nc2[c]1;237.1116:[c]1[c][c]c2c([C]=C3[C]N([C])C(=N[C])[N]3)[c]nc2[c]1;238.1145:[c]1[c][c]c2c([C]=C3[C]N([C])C(=N[C])[N]3)[c]nc2[c]1 254.116761068 CNP0295857 C14H14N4O 77.0381:[C6H4]+H+;83.0499:[C4H5N2+H]+H+;87.0444:[C3H4N2O+2H]+H+;91.0543:[C7H4+2H]+H+;103.0527:[C7H6N-H]+;105.0456:[C6H4N2]+H+;107.0489:[C5H7N3-2H]+;109.0287:[C5H5N2O]+;111.044:[C4H4N3O]+H+;121.0276:[C5H5N3O-2H]+;125.0598:[C5H7N3O]+;135.0446:[C6H5N3O]+;149.059:[C7H8N3O-H]+;153.0542:[C11H7N]+;169.0466:[C11H7NO]+;181.0492:[C11H7N2O-2H]+;182.0547:[C11H7N2O-H]+;191.1064:[C10H10N3O+2H]+H+;211.122:[C13H11N3+H]+H+;237.1116:[C14H14N4-H]+;238.1145:[C14H14N4]+ UHFFFAOYSA JYSZFLKTAHSXMS 179.78085650507808 77.0381_19.4;83.0499_59.3;87.0444_19.4;91.0543_40.6;103.0527_13.4;105.0456_13.4;107.0489_90.5;109.0287_12.5;111.044_109.3;121.0276_14.7;125.0598_19.4;135.0446_30.6;149.059_29.3;153.0542_149.9;169.0466_15.0;181.0492_37.5;182.0547_12.5;191.1064_115.5;211.122_19.0;237.1116_103.0;238.1145_24.0 21 47 786 786_CNP0295857 0.697556733073006 0.3755999036559578 InChI=1S/C14H14N4O/c19-14(17-6-4-10-8-15-9-18-10)12-2-1-3-13-11(12)5-7-16-13/h1-3,5,7-9,16H,4,6H2,(H,15,18)(H,17,19) 1673.0;2650.0;448.0;1324.0;1773.0;1324.0;1685.0;360.0;2038.0;460.0;1674.0;1573.0;1573.0;1572.0;1324.0;908.0 2 77.0381:[c]1[c][c][c][c][c]1;79.0547:[c]([c])[c][c][c][c];83.0499:c1([C])[c]n[c]n1;91.0543:[c]1[c][c][c]c([c])[c]1;103.0527:[c][c][c]c1[c][c][c]n1;107.0489:[c]1[c][c][c][c]c1[C][O];109.0287:[C]([C][c][c][n])N=[C][O];111.044:[C]([C][c]n[c])N=[C][O];125.0598:[C]([C][c]n[c][n])N=[C][O];135.0446:[c]1[c]c([c]C(=N[C])[O])[c]n1;149.059:[C]([C]c1[c]n[c]n1)N=C([c])[O];153.0542:[c]1[c][c]c2c([c][c]n2)c1[C]=N[C];191.1064:[c]([c][c])[c]C(=N[C][C]c1[c]n[c]n1)[O];211.122:[c]1[c][c]c2c([c][c]n2)c1[C]=N[C][C][c]n[c];237.1116:[c]1[c][c]c2c([c][c]n2)c1[C]=N[C][C]c3[c]n[c]n3;238.1145:[c]1[c][c]c2c([c][c]n2)c1[C]=N[C][C]c3[c]n[c]n3 254.116761068 CNP0142370 C14H14N4O 77.0381:[C6H3+H]+H+;79.0547:[C6H4+2H]+H+;83.0499:[C4H5N2+H]+H+;91.0543:[C7H4+2H]+H+;103.0527:[C7H6N-H]+;107.0489:[C7H4O+2H]+H+;109.0287:[C5H6N2O-H]+;111.044:[C5H7N2O]+;125.0598:[C5H7N3O]+;135.0446:[C7H6N2O]+H+;149.059:[C7H8N3O-H]+;153.0542:[C10H7N2-2H]+;191.1064:[C10H11N3O+H]+H+;211.122:[C13H11N3+H]+H+;237.1116:[C14H12N4]+H+;238.1145:[C14H12N4+H]+H+ UHFFFAOYSA AHDIURYEVNVDRA 177.40688329661623 77.0381_19.4;79.0547_23.1;83.0499_59.3;91.0543_40.6;103.0527_13.4;107.0489_90.5;109.0287_12.5;111.044_109.3;125.0598_19.4;135.0446_30.6;149.059_29.3;153.0542_149.9;191.1064_115.5;211.122_19.0;237.1116_103.0;238.1145_24.0 16 47 786 786_CNP0142370 0.6970313676025528 0.375420035981031 InChI=1S/C14H14N4O/c19-14(17-6-4-12-8-15-9-18-12)11-2-1-10-3-5-16-13(10)7-11/h1-3,5,7-9,16H,4,6H2,(H,15,18)(H,17,19) 1673.0;2650.0;448.0;1324.0;1773.0;1324.0;1685.0;360.0;2038.0;460.0;1674.0;1573.0;1573.0;1629.0;1324.0;908.0 2 77.0381:[c]1[c][c][c][c][c]1;79.0547:[c][c]c([c])[c][c];83.0499:c1([C])[c]n[c]n1;91.0543:[c]1[c]c([c])[c][c][c]1;103.0527:[c][c]c1[c][c]nc1[c];107.0489:[c]1[c][c][c][c]c1[C][O];109.0287:[C]([C][c][c][n])N=[C][O];111.044:[C]([C][c]n[c])N=[C][O];125.0598:[C]([C][c]n[c][n])N=[C][O];135.0446:[c]1[c][c]c([c][c]C(=[N])[O])n1;149.059:[C]([C]c1[c]n[c]n1)N=C([c])[O];153.0542:[c]1[c]c2[c][c]nc2[c]c1[C]=N[C];191.1064:[c]([c])c([c])C(=N[C][C]c1[c]n[c]n1)[O];211.122:[c]1[c]c2[c][c]nc2[c]c1[C]=N[C][C][c]n[c];237.1116:[c]1[c]c2[c][c]nc2[c]c1[C]=N[C][C]c3[c]n[c]n3;238.1145:[c]1[c]c2[c][c]nc2[c]c1[C]=N[C][C]c3[c]n[c]n3 254.116761068 CNP0401656 C14H14N4O 77.0381:[C6H3+H]+H+;79.0547:[C6H4+2H]+H+;83.0499:[C4H5N2+H]+H+;91.0543:[C7H4+2H]+H+;103.0527:[C7H6N-H]+;107.0489:[C7H4O+2H]+H+;109.0287:[C5H6N2O-H]+;111.044:[C5H7N2O]+;125.0598:[C5H7N3O]+;135.0446:[C7H5N2O+H]+H+;149.059:[C7H8N3O-H]+;153.0542:[C10H7N2-2H]+;191.1064:[C10H11N3O+H]+H+;211.122:[C13H11N3+H]+H+;237.1116:[C14H12N4]+H+;238.1145:[C14H12N4+H]+H+ UHFFFAOYSA NQEXDDHNJRLZNL 177.32192650268746 77.0381_19.4;79.0547_23.1;83.0499_59.3;91.0543_40.6;103.0527_13.4;107.0489_90.5;109.0287_12.5;111.044_109.3;125.0598_19.4;135.0446_30.6;149.059_29.3;153.0542_149.9;191.1064_115.5;211.122_19.0;237.1116_103.0;238.1145_24.0 16 47 786 786_CNP0401656 0.697124147633515 0.3658946567204287 InChI=1S/C14H14N4O/c1-3-18-10-7-5-4-6-9(10)12-11(13(18)19)8(2)16-14(15)17-12/h4-7H,3H2,1-2H3,(H2,15,16,17) 653.0;1220.0;1225.0;1115.0;1015.0;1877.0;1101.0;1877.0;1266.0;843.0;696.0;743.0;1570.0;1670.0;1001.0;1570.0;653.0;1977.0;2168.0 2 77.0381:[c]1[c][c][c][c][c]1;83.0499:[c]([C])nc(=[N])[n];103.0527:[c]1[c][c][c]c([c]1)n[C];105.0456:[c][c][c][c][c]nc=[N];107.0489:c1([C])[c][c]nc(=[N])n1;109.0287:c([C])([c]c=O)nc=[N];111.044:c([C])([c]c=O)nc=[N];121.0276:c1([c]nc(=[N])n[c]1)c=O;125.0598:[C]([C])nc([c]c([C])[n])=O;135.0446:c1([C])c([c]nc(=[N])n1)c=O;149.059:[C]([C])n([c][c])c([c]c([C])[n])=O;153.0542:[C]([C])n1c2[c][c][c][c]c2[c][c][c]1;169.0466:[c]1[c][c]c([c][c]1)c(c([c][C])c=O)[n];181.0492:[c]1[c][c]c2c([c]1)nc(c([c][C])c2[n])=O;182.0547:[c]1[c][c]c2c([c]1)nc(c([c][C])c2[n])=O;191.1064:[C]([C])n([c][c][c])c([c]c([C])nc=[N])=O;211.122:[C]([C])nc1[c][c][c][c]c1c2[c]c([C])n[c]n2;237.1116:[C]([C])n1c2[c][c][c][c]c2c3c(c([C])nc(=[N])n3)[c]1;238.1145:[C]([C])n1c2[c][c][c][c]c2c3c(c([C])nc(=[N])n3)[c]1 254.116761068 CNP0051641 C14H14N4O 77.0381:[C6H4]+H+;83.0499:[C3H5N3]+;103.0527:[C7H6N-H]+;105.0456:[C6H4N2]+H+;107.0489:[C5H5N3]+;109.0287:[C5H5N2O]+;111.044:[C5H5N2O+H]+H+;121.0276:[C5H2N3O]+H+;125.0598:[C6H9N2O]+;135.0446:[C6H5N3O]+;149.059:[C8H10N2O-H]+;153.0542:[C11H9N-2H]+;169.0466:[C11H7NO]+;181.0492:[C11H7N2O-2H]+;182.0547:[C11H7N2O-H]+;191.1064:[C10H12N3O]+H+;211.122:[C13H13N3]+;237.1116:[C14H14N4-H]+;238.1145:[C14H14N4]+ UHFFFAOYSA IEMGHVRYQGQWKM 172.82280967546492 77.0381_19.4;83.0499_59.3;103.0527_13.4;105.0456_13.4;107.0489_90.5;109.0287_12.5;111.044_109.3;121.0276_14.7;125.0598_19.4;135.0446_30.6;149.059_29.3;153.0542_149.9;169.0466_15.0;181.0492_37.5;182.0547_12.5;191.1064_115.5;211.122_19.0;237.1116_103.0;238.1145_24.0 19 47 786 786_CNP0051641 0.6957418167875343 0.3655164415191114 InChI=1S/C14H14N4O/c19-14(16-6-5-11-8-15-9-17-11)13-7-10-3-1-2-4-12(10)18-13/h1-4,7-9,18H,5-6H2,(H,15,17)(H,16,19) 1225.0;2548.0;448.0;1773.0;1784.0;1325.0;2649.0;1325.0;1685.0;360.0;460.0;1629.0;1573.0;1573.0;1572.0;1325.0;908.0 2 77.0381:[c]1[c][c][c][c][c]1;79.0547:[c]([c][c][c][c])[c];83.0499:c1([C])[c]n[c]n1;87.0444:C([c][n])(=N[C])[O];91.0543:[c]1[c][c]c([c])[c][c]1;103.0527:[c]1[c][c]c([c])c([c]1)[n];109.0287:[c]1[c]c(C(=[N])[O])n[c]1;111.044:[C]([C])N=C(c([c])[n])[O];125.0598:[C]([C][c]n[c][n])N=[C][O];135.0446:c1([c])[c]c(C(=N[C])[O])n[c]1;149.059:[C]([C]c1[c]n[c]n1)N=C([c])[O];153.0542:[c]1[c][c]c2[c]c([C]=N[C])nc2[c]1;182.0547:[C]([C]c1[c]n[c]n1)N=[C]c2[c][c][c]n2;191.1064:[C]([C]c1[c]n[c]n1)N=C([c][c][c][c])[O];211.122:[c]1[c][c]c2[c]c([C]=N[C][C][c]n[c])nc2[c]1;237.1116:[c]1[c][c]c2[c]c([C]=N[C][C]c3[c]n[c]n3)nc2[c]1;238.1145:[c]1[c][c]c2[c]c([C]=N[C][C]c3[c]n[c]n3)nc2[c]1 254.116761068 CNP0165098 C14H14N4O 77.0381:[C6H4]+H+;79.0547:[C6H5+H]+H+;83.0499:[C4H5N2+H]+H+;87.0444:[C3H4N2O+2H]+H+;91.0543:[C7H5+H]+H+;103.0527:[C7H6N-H]+;109.0287:[C5H3N2O+H]+H+;111.044:[C5H7N2O]+;125.0598:[C5H7N3O]+;135.0446:[C7H6N2O]+H+;149.059:[C7H8N3O-H]+;153.0542:[C10H7N2-2H]+;182.0547:[C10H8N4-2H]+;191.1064:[C10H10N3O+2H]+H+;211.122:[C13H11N3+H]+H+;237.1116:[C14H12N4]+H+;238.1145:[C14H12N4+H]+H+ UHFFFAOYSA DNGILHJPWLNHDR 172.64416751015017 77.0381_19.4;79.0547_23.1;83.0499_59.3;87.0444_19.4;91.0543_40.6;103.0527_13.4;109.0287_12.5;111.044_109.3;125.0598_19.4;135.0446_30.6;149.059_29.3;153.0542_149.9;182.0547_12.5;191.1064_115.5;211.122_19.0;237.1116_103.0;238.1145_24.0 17 47 786 786_CNP0165098 0.6919459156818728 0.3584511834071068 InChI=1S/C14H14N4O/c19-14(16-6-5-10-7-15-9-18-10)12-8-17-13-4-2-1-3-11(12)13/h1-4,7-9,17H,5-6H2,(H,15,18)(H,16,19) 1225.0;448.0;1784.0;2648.0;1773.0;1324.0;1685.0;360.0;460.0;1629.0;1573.0;1573.0;1572.0;1324.0;908.0 2 77.0381:[c]1[c][c][c][c][c]1;83.0499:c1([C])[c]n[c]n1;91.0543:[c]1[c][c]c([c])[c][c]1;103.0527:[c]1[c][c][c]c([c]1)n[c];109.0287:c1([c]n[c][c]1)C(=[N])[O];111.044:[C]([C])N=C([c][c][n])[O];125.0598:[C]([C][c]n[c][n])N=[C][O];135.0446:[C]([C])N=C(c1[c]n[c][c]1)[O];149.059:[C]([C]c1[c]n[c]n1)N=C([c])[O];153.0542:[c]1[c][c]c2c([c]nc2[c]1)[C]=N[C];182.0547:[C]([C]c1[c]n[c]n1)N=[C]c2[c]n[c][c]2;191.1064:[c]([c])[c][c]C(=N[C][C]c1[c]n[c]n1)[O];211.122:[c]1[c][c]c2c([c]nc2[c]1)[C]=N[C][C][c]n[c];237.1116:[c]1[c][c]c2c([c]nc2[c]1)[C]=N[C][C]c3[c]n[c]n3;238.1145:[c]1[c][c]c2c([c]nc2[c]1)[C]=N[C][C]c3[c]n[c]n3 254.116761068 CNP0401435 C14H14N4O 77.0381:[C6H4]+H+;83.0499:[C4H5N2+H]+H+;91.0543:[C7H4+2H]+H+;103.0527:[C7H6N-H]+;109.0287:[C5H3N2O+H]+H+;111.044:[C5H7N2O]+;125.0598:[C5H7N3O]+;135.0446:[C7H7N2O]+;149.059:[C7H8N3O-H]+;153.0542:[C10H7N2-2H]+;182.0547:[C10H8N4-2H]+;191.1064:[C10H10N3O+2H]+H+;211.122:[C13H11N3+H]+H+;237.1116:[C14H12N4]+H+;238.1145:[C14H12N4+H]+H+ UHFFFAOYSA NWPMAYATYARPKV 169.3070382693371 77.0381_19.4;83.0499_59.3;91.0543_40.6;103.0527_13.4;109.0287_12.5;111.044_109.3;125.0598_19.4;135.0446_30.6;149.059_29.3;153.0542_149.9;182.0547_12.5;191.1064_115.5;211.122_19.0;237.1116_103.0;238.1145_24.0 15 47 786 786_CNP0401435 0.6877872022516427 0.357771514417637 InChI=1S/C13H18O5/c1-15-10-8-9(6-5-7-14)11(16-2)13(18-4)12(10)17-3/h5-6,8,14H,7H2,1-4H3 908.0;1684.0;1224.0;808.0;1224.0;708.0;360.0;1584.0;460.0;1684.0;1324.0;1784.0;1224.0;1684.0;1684.0;1584.0 2 83.0499:[C](=[C][C][O])[c][c];87.0444:[c]([c]O[C])O[C];107.0489:[C](=[C][C])c([c])[c]O[C];109.0287:[c]([c])c([c]O[C])O[C];111.044:[C](=[C][C][O])[c][c]O[C];121.0276:[C](=[C][C][O])[c][c][c]O[C];125.0598:[C](=[C][C][O])c([c])[c]O[C];135.0446:[C](=[C][C][O])c([c])[c][c]O[C];149.059:[C](=[C][C])c([c])c([c]O[C])O[C];153.0542:[c]([c])c(c([c]O[C])O[C])O[C];163.0368:[c]1[c][c]c(c(c1O[C])O[C])O[C];169.0466:c([c])(c(c([c]O[C])O[C])O[C])[O];181.0492:[c]1[c]c(c(c(c1O[C])O[C])O[C])[O];182.0547:[c]1[c]c(c(c(c1O[C])O[C])O[C])[O];237.1116:[C](=[C][C])c1[c]c(c(c(c1O[C])O[C])O[C])O[C];238.1145:[C](=[C][C])c1[c]c(c(c(c1O[C])O[C])O[C])O[C] 254.115423676 CNP0348309 C13H18O5 83.0499:[C5H6O]+H+;87.0444:[C4H6O2]+H+;107.0489:[C7H7O]+;109.0287:[C6H6O2-H]+;111.044:[C6H8O2-H]+;121.0276:[C7H7O2-2H]+;125.0598:[C7H9O2]+;135.0446:[C8H8O2-H]+;149.059:[C9H10O2-H]+;153.0542:[C8H9O3]+;163.0368:[C9H9O3-2H]+;169.0466:[C8H10O4-H]+;181.0492:[C9H10O4-H]+;182.0547:[C9H10O4]+;237.1116:[C13H16O4]+H+;238.1145:[C13H16O4+H]+H+ UHFFFAOYSA PIRJYSSTGDRVTC 168.98601061219043 83.0499_59.3;87.0444_19.4;107.0489_90.5;109.0287_12.5;111.044_109.3;121.0276_14.7;125.0598_19.4;135.0446_30.6;149.059_29.3;153.0542_149.9;163.0368_14.7;169.0466_15.0;181.0492_37.5;182.0547_12.5;237.1116_103.0;238.1145_24.0 16 47 786 786_CNP0348309 0.6959829997427653 0.3496261028854231 InChI=1S/C14H14N4O/c1-9(19)18-5-4-11(8-18)14-16-12-3-2-10(7-15)6-13(12)17-14/h2-3,6,11H,4-5,8H2,1H3,(H,16,17) 1058.0;1674.0;1729.0;2167.0;1158.0;2649.0;1058.0;1224.0;1326.0;1191.0;1572.0;843.0;1772.0;743.0;1574.0;1326.0;2549.0;1743.0 2 57.0693:[C][C][C][C];77.0381:[c]1[c][c][c][c][c]1;103.0527:[c]1[c]c([c][c][c]1)C#N;105.0456:[c]([c])c1c([c])n[c]n1;107.0489:[c]([c])c1c([c])n[c]n1;125.0598:[C]1[C][C]([C]N1[C]=O)[c][n];141.0921:[C]1[C][C]([C]N1C([C])=O)[c][n];149.059:[C]1[C][C]([C]N1C([C])=O)[c]n[c];153.0542:[c]1[c]c([c]c2c1nc([C][C])n2)[C];163.1131:[C]1[C][C]([C][N]1)c2nc([c])c([c])n2;177.1272:[C]1[C][C]([C]N1[C][C])c2nc([c])[c]n2;181.0492:[c]1[c]c([c]c2c1nc([C][C][N])n2)C#N;181.1212:[C]1[C][C]([C]N1C([C])=O)c([n])n[c][c];182.0547:[c]1[c]c([c]c2c1nc([C][C][N])n2)C#N;191.1064:[C]1[C][C]([C]N1C([C])=O)c2nc([c])[c]n2;211.122:[c]1[c][c][c]c2c1nc([C]3[C][C]N([C]3)[C][C])n2;237.1116:[c]1[c]c([c]c2c1nc([C]3[C][C]N([C]3)[C][C])n2)C#N;238.1145:[c]1[c]c([c]c2c1nc([C]3[C][C]N([C]3)[C][C])n2)C#N 254.116761068 CNP0010630 C14H14N4O 57.0693:[C4H7+H]+H+;77.0381:[C6H3+H]+H+;103.0527:[C7H3N+H]+H+;105.0456:[C6H4N2]+H+;107.0489:[C6H4N2+2H]+H+;125.0598:[C6H8N2O]+H+;141.0921:[C7H11N2O+H]+H+;149.059:[C8H10N2O-H]+;153.0542:[C10H7N2-2H]+;163.1131:[C9H10N3+2H]+H+;177.1272:[C10H12N3+2H]+H+;181.0492:[C10H7N4-2H]+;181.1212:[C9H12N3O+2H]+H+;182.0547:[C10H7N4-H]+;191.1064:[C10H12N3O]+H+;211.122:[C13H14N3-H]+;237.1116:[C14H14N4-H]+;238.1145:[C14H14N4]+ UHFFFAOYSA RBEUOEVENQWKKK 165.13869313677907 57.0693_13.7;77.0381_19.4;103.0527_13.4;105.0456_13.4;107.0489_90.5;125.0598_19.4;141.0921_12.8;149.059_29.3;153.0542_149.9;163.1131_17.5;177.1272_19.4;181.0492_37.5;181.1212_24.0;182.0547_12.5;191.1064_115.5;211.122_19.0;237.1116_103.0;238.1145_24.0 18 47 786 786_CNP0010630 0.6821115008635658 0.2983781825428401 InChI=1S/C14H14N4O/c15-13-7-14(16)11(9-19)6-10(13)8-17-18-12-4-2-1-3-5-12/h1-9,18H,15-16H2 305.0;405.0;1529.0;713.0;853.0;613.0;843.0;743.0;1324.0;1224.0;1324.0;348.0;613.0;1729.0 2 77.0381:[c]1[c][c][c][c][c]1;79.0547:[c]1[c][c][c][c][c]1;83.0499:[c]([C]=N[N])[c][N];105.0456:[c]1[c][c][c]c([c]1)[N][N];107.0489:[c]1[c][c][c]c([c]1)[N][N];109.0287:[c]([C]=O)c([c][c][N])[N];111.044:[c]([C]=O)c([c][c][N])[N];125.0598:c([c])([C]=O)c([c][c][N])[N];135.0446:[c]1[c]c([C]=O)c([c]c1[N])[N];149.059:c1([c]c([C]=O)c([c]c1[N])[N])[C];153.0542:[c]1[c][c][c]c([c]1)[N]N=[C][c][c][c];211.122:[c]1[c][c][c]c([c]1)[N]N=[C]c2[c][c]c([c][c]2)[N];237.1116:[c]1[c][c][c]c([c]1)[N]N=[C]c2[c]c([C])c([c]c2[N])[N];238.1145:[c]1[c][c][c]c([c]1)[N]N=[C]c2[c]c([C])c([c]c2[N])[N] 254.116761068 CNP0249631 C14H14N4O 77.0381:[C6H5]+;79.0547:[C6H5+H]+H+;83.0499:[C3H4N3]+H+;105.0456:[C6H6N2-H]+;107.0489:[C6H6N2]+H+;109.0287:[C5H6N2O-H]+;111.044:[C5H6N2O]+H+;125.0598:[C6H7N2O+H]+H+;135.0446:[C7H7N2O]+;149.059:[C8H8N2O]+H+;153.0542:[C10H7N2-2H]+;211.122:[C13H10N3+2H]+H+;237.1116:[C14H14N4-H]+;238.1145:[C14H14N4]+ UHFFFAOYSA OLBTZHWNRLHWJK 140.9327928292573 77.0381_19.4;79.0547_23.1;83.0499_59.3;105.0456_13.4;107.0489_90.5;109.0287_12.5;111.044_109.3;125.0598_19.4;135.0446_30.6;149.059_29.3;153.0542_149.9;211.122_19.0;237.1116_103.0;238.1145_24.0 14 47 786 786_CNP0249631 0.655015870670315 0.2851246490606844 InChI=1S/C14H14N4O/c1-10-17-13-5-3-2-4-12(13)14(19)18(10)7-6-11-8-15-9-16-11/h2-5,8-9H,6-7H2,1H3,(H,15,16) 653.0;2036.0;448.0;1773.0;2342.0;1553.0;1001.0;1968.0;843.0;1936.0;743.0;1201.0;1001.0;1423.0;1309.0 2 77.0381:[c]1[c][c][c][c][c]1;83.0499:c1([C])[c]n[c]n1;91.0543:[c]1[c][c]c([c][c]1)[c];103.0527:[c]1[c][c][c]c([c]1)n[c];107.0489:[C]([C][c][c])nc([C])[n];109.0287:[C]([C])n(c([C])[n])c=O;111.044:[C]([C])n(c([C])[n])c=O;135.0446:[c]1[c][c]c(c([c]1)[n])c([n])=O;149.059:[C]([C]c1[c]n[c]n1)n([c])c=O;169.0466:[c]1[c][c]c([c][c]1)c(n[C][C][c][c])=O;182.0547:[c]1[c][c]c2c([c]1)n[c]n([C][C][c])c2=O;191.1064:[C]([C]c1[c]n[c]n1)n([c][C])c([c][c])=O;211.122:[c]1[c][c]c2c([c]1)nc([C])n([C][C][c]n[c])[c]2;237.1116:[c]1[c][c]c2c([c]1)nc([C])n([C][C]c3[c]n[c]n3)[c]2;238.1145:[c]1[c][c]c2c([c]1)nc([C])n([C][C]c3[c]n[c]n3)[c]2 254.116761068 CNP0392870 C14H14N4O 77.0381:[C6H4]+H+;83.0499:[C4H5N2+H]+H+;91.0543:[C7H4+2H]+H+;103.0527:[C7H4N]+H+;107.0489:[C6H8N2-H]+;109.0287:[C5H7N2O-2H]+;111.044:[C5H7N2O]+;135.0446:[C7H4N2O+2H]+H+;149.059:[C7H7N3O]+;169.0466:[C11H9NO-2H]+;182.0547:[C11H8N2O-2H]+;191.1064:[C10H10N3O+2H]+H+;211.122:[C13H13N3]+;237.1116:[C14H14N4-H]+;238.1145:[C14H14N4]+ UHFFFAOYSA YEECLDVKKHPZOT 134.67275909429043 77.0381_19.4;83.0499_59.3;91.0543_40.6;103.0527_13.4;107.0489_90.5;109.0287_12.5;111.044_109.3;135.0446_30.6;149.059_29.3;169.0466_15.0;182.0547_12.5;191.1064_115.5;211.122_19.0;237.1116_103.0;238.1145_24.0 15 47 786 786_CNP0392870 0.6560857213089052 0.2759455301518024 InChI=1S/C14H14N4O/c19-14(17-6-4-12-8-15-9-18-12)11-1-2-13-10(7-11)3-5-16-13/h1-3,5,7-9,16H,4,6H2,(H,15,18)(H,17,19) 2167.0;1673.0;2650.0;448.0;1324.0;1773.0;1324.0;1968.0;843.0;743.0;1674.0;1573.0;1573.0;1629.0;1324.0 2 77.0381:[c]1[c][c][c][c][c]1;79.0547:[c][c]c([c])[c][c];83.0499:c1([C])[c]n[c]n1;91.0543:[c]1[c][c][c]c([c])[c]1;103.0527:[c]([c])c1c([c][c]n1)[c];109.0287:[C]([C][c][c][n])[N][C]=O;111.044:[C]([C][c]n[c])[N][C]=O;125.0598:[C]([C][c]n[c][n])[N][C]=O;135.0446:[c]1[c]c([c][c]C([N])=O)[c]n1;149.059:[C]([C]c1[c]n[c]n1)[N]C([c])=O;163.1131:[C]([C]c1[c]n[c]n1)[N][C]c([c])[c];191.1064:[c][c]c([c])C([N][C][C]c1[c]n[c]n1)=O;211.122:[c]1[c]c([c]c([c])[c]1)[C][N][C][C]c2[c]n[c]n2;237.1116:[c]1[c]c([c]c2[c][c]nc12)[C][N][C][C]c3[c]n[c]n3;238.1145:[c]1[c]c([c]c2[c][c]nc12)[C][N][C][C]c3[c]n[c]n3 254.116761068 CNP0401553 C14H14N4O 77.0381:[C6H3+H]+H+;79.0547:[C6H4+2H]+H+;83.0499:[C4H5N2+H]+H+;91.0543:[C7H4+2H]+H+;103.0527:[C7H6N-H]+;109.0287:[C5H6N2O-H]+;111.044:[C5H7N2O]+;125.0598:[C5H7N3O]+;135.0446:[C7H5N2O+H]+H+;149.059:[C7H8N3O-H]+;163.1131:[C9H10N3+2H]+H+;191.1064:[C10H11N3O+H]+H+;211.122:[C13H12N3]+H+;237.1116:[C14H14N4-H]+;238.1145:[C14H14N4]+ UHFFFAOYSA ZELYBXBAGMKCOA 130.3371912169211 77.0381_19.4;79.0547_23.1;83.0499_59.3;91.0543_40.6;103.0527_13.4;109.0287_12.5;111.044_109.3;125.0598_19.4;135.0446_30.6;149.059_29.3;163.1131_17.5;191.1064_115.5;211.122_19.0;237.1116_103.0;238.1145_24.0 15 47 786 786_CNP0401553 0.6469066495198023 0.1884882131033237 InChI=1S/C14H14N4O/c1-19-12-8-6-11(7-9-12)15-10-18-14-5-3-2-4-13(14)16-17-18/h2-9,15H,10H2,1H3 765.0;1684.0;1224.0;1784.0;1684.0;2242.0;665.0;1022.0;1378.0;305.0;2246.0;1382.0;2446.0;1122.0 2 77.0381:[c]1[c][c][c][c][c]1;83.0499:[c]([c])c([c])O[C];103.0527:[c]1[c]c([c][c][c]1)[N][C];105.0456:[c]1[c][c]c([c][c]1)n[n];107.0489:[c]1[c][c][c][c]c1O[C];125.0598:[c]([c][c][N][C][n])[c]O[C];135.0446:[c]1[c]c([c][c]c1[O])[N][C][n];141.0921:[c]([c][c][N][C]n[n])[c]O[C];149.059:[c]1[c]c([c][c]c1O[C])[N][C][n];169.0466:[c]1[c]c([c][c][c]1)[N][C]n2[c][c]nn2;181.0492:[c]1[c]c([c][c][c]1)[N][C]n2[c]c([c])nn2;182.0547:[c]1[c]c([c][c][c]1)[N][C]n2[c]c([c])nn2;191.1064:[c]1[c]c([c][c]c1O[C])[N][C]n[c][c][n];211.122:[c]1[c][c]c(c([c]1)n[C][N]c2[c][c][c][c][c]2)[n] 254.116761068 CNP0029649 C14H14N4O 77.0381:[C6H3+H]+H+;83.0499:[C5H6O]+H+;103.0527:[C7H5N]+;105.0456:[C6H4N2]+H+;107.0489:[C7H7O]+;125.0598:[C6H8N2O]+H+;135.0446:[C7H7N2O]+;141.0921:[C6H8N3O+2H]+H+;149.059:[C8H10N2O-H]+;169.0466:[C9H6N4-H]+;181.0492:[C10H7N4-2H]+;182.0547:[C10H7N4-H]+;191.1064:[C10H10N3O+2H]+H+;211.122:[C13H10N3+2H]+H+ UHFFFAOYSA BOBQVFVCAFBBDK 89.02852769482777 77.0381_19.4;83.0499_59.3;103.0527_13.4;105.0456_13.4;107.0489_90.5;125.0598_19.4;135.0446_30.6;141.0921_12.8;149.059_29.3;169.0466_15.0;181.0492_37.5;182.0547_12.5;191.1064_115.5;211.122_19.0 14 47 786 786_CNP0029649 0.6054600278217693 1.0 InChI=1S/C13H16O4/c1-4-5-10-9(6-7-11(14)15)12(16)13(17-10)8(2)3/h6-7H,4-5H2,1-3H3,(H,14,15) 808.0;1072.0;708.0;1256.0;1256.0;1056.0;1056.0;896.0;796.0;1056.0;896.0;808.0;1168.0;1044.0;696.0;808.0;348.0;448.0;696.0;796.0;360.0 2 55.0178:[C](=[C])[C]=O;57.0702:[C]([C])[C][C];83.0491:C([C])([C])=[C][C]=O;91.0542:[C]([C])[C][C]=[C][C]=[C];107.0479:[C]([C])[C]C(=[C][C]=[C])[O];109.0281:[C](=[C][C]=[C][C])C(=O)[O];111.0445:[C]([C])[C]C(=[C][C]=O)[O];125.06:C([C])([C])=C1C([C]=[C]O1)=O;135.0433:C([C])([C])=C1C([C]=C([C])O1)=O;138.9909:[C](=[C]C(=[C][O])[C]=O)C(=O)[O];145.0175:[C]=[C]C1=[C]OC(=C([C])[C])C1=O;153.0541:[C]([C])[C]C(=[C][C]=[C]C(=O)[O])[O];163.0387:[C]([C])[C]C(=C([C]=[C][C]=O)[C]=O)[O];163.1102:[C]([C])[C]C(=[C][C]=[C])O[C]=C([C])[C];179.0228:[C](=[C]C1=[C]OC(=[C][C])C1=O)C(=O)[O];181.0507:[C]([C])[C]C(=C([C]=[C]C(=O)[O])[C]=O)[O];191.1063:[C]([C])[C]C1=C([C]=[C])C(C(=C([C])[C])O1)=O;192.1093:[C]([C])[C]C1=C([C]=[C])C(C(=C([C])[C])O1)=O;209.1176:[C]([C])[C]C(=[C][C]=[C]C(=O)[O])O[C]=C([C])[C];210.1229:[C]([C])[C]C(=[C][C]=[C]C(=O)[O])O[C]=C([C])[C];219.1025:[C]([C])[C]C1=C([C]=[C][C]=O)C(C(=C([C])[C])O1)=O 236.104858992 CNP0236026 C13H16O4 55.0178:[C3HO+H]+H+;57.0702:[C4H7+H]+H+;83.0491:[C5H6O]+H+;91.0542:[C7H9-2H]+;107.0479:[C7H9O-2H]+;109.0281:[C6H5O2]+;111.0445:[C6H7O2]+;125.06:[C7H6O2+2H]+H+;135.0433:[C8H8O2-H]+;138.9909:[C6H3O4]+;145.0175:[C9H7O2-2H]+;153.0541:[C8H10O3-H]+;163.0387:[C9H8O3-H]+;163.1102:[C11H15O]+;179.0228:[C9H6O4]+H+;181.0507:[C9H10O4-H]+;191.1063:[C12H14O2]+H+;192.1093:[C12H14O2+H]+H+;209.1176:[C12H16O3]+H+;210.1229:[C12H16O3+H]+H+;219.1025:[C13H14O3]+H+ UHFFFAOYSA NPEVDKHQEYSYTP 619.9503756052284 55.0178_72.7;57.0702_67.5;83.0491_142.7;91.0542_155.7;107.0479_55.8;109.0281_71.4;111.0445_519.0;125.06_142.7;135.0433_155.7;138.9909_68.8;145.0175_53.2;153.0541_285.4;163.0387_119.4;163.1102_72.7;179.0228_77.8;181.0507_64.9;191.1063_389.2;192.1093_58.4;209.1176_999.0;210.1229_155.7;219.1025_68.8 21 32 792 792_CNP0236026 0.9774885232739113 0.9816398996974048 InChI=1S/C13H16O4/c1-13(2)4-3-9(14)8-5-7(6-10(15)16)12(17)11(8)13/h7H,3-6H2,1-2H3,(H,15,16) 796.0;696.0;1044.0;1639.0;1539.0;1044.0;1144.0;1639.0;1592.0;1539.0;1592.0;1044.0;1408.0;1056.0;1044.0;796.0;696.0;1392.0;348.0;448.0;696.0;796.0;360.0 2 55.0178:[C][C][C]=O;57.0702:[C]([C])([C])[C];83.0491:[C]([C][C]=O)[C][C];101.0607:[C]([C])([C][C][O])[C]=O;105.069:[C]1[C][C][C]=[C]C1([C])[C];107.0479:[C]1[C]C([C]=[C][C]1[C])=O;109.0281:[C]1[C]C([C]=O)=[C]C1=O;109.1007:[C]1[C][C][C]=[C]C1([C])[C];111.0445:[C][C]C([C]=[C][C]=O)=O;119.0865:[C]1[C][C]C([C])=[C]C1([C])[C];125.06:[C][C]C(C([C])=[C][C]=O)=O;135.0433:[C][C]C(C=1[C][C]C([C]1)=O)=O;153.0541:[C][C]C([C][C][C][C]C(=O)[O])=O;163.0387:[C]1([C]C(C([C])=O)=[C]C1=O)[C][C]=O;163.1102:[C]1[C]C(C([C][C][C])=[C]C1([C])[C])=O;179.0228:[C]1([C]C(C([C])=O)=[C]C1=O)[C]C(=O)[O];181.0507:[C]1([C]C(C([C])=O)=[C]C1=O)[C]C(=O)[O];181.1233:[C]([C])C([C])([C])[C]=[C][C][C][C]C(=O)[O];191.1063:[C]1[C]C(C=2[C][C]([C])C(C2C1([C])[C])=O)=O;192.1093:[C]1[C]C(C=2[C][C]([C])C(C2C1([C])[C])=O)=O;209.1176:[C]([C])C([C])([C])C1=[C][C][C]([C]C(=O)[O])C1=O;210.1229:[C]([C])C([C])([C])C1=[C][C][C]([C]C(=O)[O])C1=O;219.1025:[C]1[C]C(C=2[C][C]([C][C]=O)C(C2C1([C])[C])=O)=O 236.104858992 CNP0076668 C13H16O4 55.0178:[C3H4O-H]+;57.0702:[C4H8]+H+;83.0491:[C5H7O]+;101.0607:[C5H6O2+2H]+H+;105.069:[C8H10-H]+;107.0479:[C7H7O]+;109.0281:[C6H3O2+H]+H+;109.1007:[C8H10+2H]+H+;111.0445:[C6H4O2+2H]+H+;119.0865:[C9H12-H]+;125.06:[C7H6O2+2H]+H+;135.0433:[C8H7O2]+;153.0541:[C8H10O3-H]+;163.0387:[C9H6O3]+H+;163.1102:[C11H15O]+;179.0228:[C9H8O4-H]+;181.0507:[C9H8O4]+H+;181.1233:[C11H16O2]+H+;191.1063:[C12H14O2]+H+;192.1093:[C12H14O2+H]+H+;209.1176:[C12H16O3]+H+;210.1229:[C12H16O3+H]+H+;219.1025:[C13H14O3]+H+ UHFFFAOYSA UDGQJBVBTOPBIQ 608.5680245264848 55.0178_72.7;57.0702_67.5;83.0491_142.7;101.0607_57.1;105.069_90.8;107.0479_55.8;109.0281_71.4;109.1007_55.8;111.0445_519.0;119.0865_77.8;125.06_142.7;135.0433_155.7;153.0541_285.4;163.0387_119.4;163.1102_72.7;179.0228_77.8;181.0507_64.9;181.1233_51.9;191.1063_389.2;192.1093_58.4;209.1176_999.0;210.1229_155.7;219.1025_68.8 23 32 792 792_CNP0076668 0.9747977261082557 0.953297519678419 InChI=1S/C13H16O4/c1-3-5-10-9(14)7-8-12(16-10)11(6-4-2)17-13(8)15/h3-7,9-12,14H,1-2H3 1044.0;808.0;1420.0;708.0;1492.0;1320.0;1056.0;1056.0;808.0;1256.0;1268.0;708.0;1068.0;1404.0;796.0;696.0;1320.0;808.0;708.0;708.0;808.0;360.0 2 55.0178:[C]=[C][C][O];83.0491:[C]([C])=[C][C][C][O];96.9945:[C]1([C]C(=O)O[C]1)[O];101.0607:[C]([C])=[C][C]([C][O])[O];107.0479:[C]([C])=[C][C]O[C][C]=[C];109.0281:[C](=[C])[C]1[C][C]C(=O)O1;111.0445:[C]([C])=[C][C]([C])O[C]=O;125.06:[C]([C])=[C][C]([C]([C]=[C])[O])[O];135.0433:[C]([C])=[C][C]1[C]C(=[C])C(=O)O1;138.9909:C1(=[C][C]([C]O[C]1)[O])C(=O)[O];145.0175:[C]([C])=[C][C]1[C]C(=[C][C])C(=O)O1;153.0541:[C]([C])=[C][C]1[C](C(=[C])C(=O)O1)[O];163.0387:[C]([C])=[C][C]1[C](C(=[C][C])C(=O)O1)[O];163.1102:[C]([C])=[C][C]O[C]([C]=[C])[C][C]=[C][C];179.0228:[C](=[C])[C]1[C]([C]=C2[C]([C]OC2=O)O1)[O];181.0507:[C](=[C])[C]1[C]([C]=C2[C]([C]OC2=O)O1)[O];181.1233:[C]([C])=[C][C]([C]([C])[O])O[C][C][C]=[C][C];191.1063:[C]([C])=[C][C]1[C]([C]=[C][C]([C][C]=[C][C])O1)[O];192.1093:[C]([C])=[C][C]1[C]([C]=[C][C]([C][C]=[C][C])O1)[O];209.1176:[C]([C])=[C][C]1[C]([C]=[C][C]([C]([C]=[C][C])[O])O1)[O];210.1229:[C]([C])=[C][C]1[C]([C]=[C][C]([C]([C]=[C][C])[O])O1)[O];219.1025:[C]([C])=[C][C]1[C][C]=C2[C]([C]([C]=[C][C])OC2=O)O1 236.104858992 CNP0303703 C13H16O4 55.0178:[C3H3O]+;83.0491:[C5H8O-H]+;96.9945:[C4H2O3-H]+;101.0607:[C5H8O2]+H+;107.0479:[C7H8O-H]+;109.0281:[C6H4O2]+H+;111.0445:[C6H7O2]+;125.06:[C7H9O2]+;135.0433:[C8H8O2-H]+;138.9909:[C6H5O4-2H]+;145.0175:[C9H7O2-2H]+;153.0541:[C8H8O3]+H+;163.0387:[C9H7O3]+;163.1102:[C11H14O]+H+;179.0228:[C9H8O4-H]+;181.0507:[C9H8O4]+H+;181.1233:[C11H16O2]+H+;191.1063:[C12H16O2-H]+;192.1093:[C12H16O2]+;209.1176:[C12H16O3]+H+;210.1229:[C12H16O3+H]+H+;219.1025:[C13H14O3]+H+ UHFFFAOYSA QXZDESIVIREXNJ 590.9971553881685 55.0178_72.7;83.0491_142.7;96.9945_55.8;101.0607_57.1;107.0479_55.8;109.0281_71.4;111.0445_519.0;125.06_142.7;135.0433_155.7;138.9909_68.8;145.0175_53.2;153.0541_285.4;163.0387_119.4;163.1102_72.7;179.0228_77.8;181.0507_64.9;181.1233_51.9;191.1063_389.2;192.1093_58.4;209.1176_999.0;210.1229_155.7;219.1025_68.8 22 32 792 792_CNP0303703 1.0 0.9467210996620188 InChI=1S/C13H16O4/c1-2-3-4-11-13(17-11)10(14)7-5-9-6-8-12(15)16-9/h2,4-5,7,9-11,13-14H,6,8H2,1H3 796.0;1520.0;708.0;896.0;708.0;796.0;348.0;348.0;796.0;808.0;908.0;1268.0;1408.0;1308.0;1628.0;808.0;708.0;708.0;808.0;360.0 2 55.0178:[C](=[C])[C][O];57.0702:[C][C][C][C];83.0491:[C]([C])=C=[C][C][O];101.0607:[C](=[C])[C]([C]1[C]O1)[O];107.0479:[C]([C])=C=[C][C]1[C]([C])O1;109.0281:C(=[C])=[C][C]1[C]([C][O])O1;111.0445:[C]=[C][C]1[C][C]C(=O)O1;125.06:[C]([C])=C=[C][C]1[C]([C][O])O1;135.0433:C(=[C])=[C][C]1[C]([C]([C]=[C])[O])O1;153.0541:[C](=[C][C]1[C][C]C(=O)O1)[C]([C])[O];163.0387:[C](=[C][C]1[C][C]C(=O)O1)[C][C]2[C]O2;163.1102:[C]([C])=C=[C][C]1[C]([C][C]=[C][C][C])O1;179.0228:[C](=[C])[C]1[C]([C]([C]=[C][C]O[C]=O)[O])O1;181.0507:[C](=[C])[C]1[C]([C]([C]=[C][C]O[C]=O)[O])O1;181.1233:[C]([C])=C=[C][C][C][C]([C]=[C][C]([C])[O])[O];191.1063:[C]([C])=C=[C][C]1[C]([C]([C]=[C][C][C][C])[O])O1;192.1093:[C]([C])=C=[C][C]1[C]([C]([C]=[C][C][C][C])[O])O1;209.1176:[C]([C])=C=[C][C]1[C]([C]([C]=[C][C]([C][C])[O])[O])O1;210.1229:[C]([C])=C=[C][C]1[C]([C]([C]=[C][C]([C][C])[O])[O])O1;219.1025:[C]([C])=C=[C][C]1[C]([C][C]=[C][C]2[C][C]C(=O)O2)O1 236.104858992 CNP0424254 C13H16O4 55.0178:[C3H4O-H]+;57.0702:[C4H6+2H]+H+;83.0491:[C5H6O]+H+;101.0607:[C5H6O2+2H]+H+;107.0479:[C7H7O]+;109.0281:[C6H6O2-H]+;111.0445:[C6H7O2]+;125.06:[C7H9O2]+;135.0433:[C8H8O2-H]+;153.0541:[C8H10O3-H]+;163.0387:[C9H9O3-2H]+;163.1102:[C11H12O+2H]+H+;179.0228:[C9H8O4-H]+;181.0507:[C9H8O4]+H+;181.1233:[C11H14O2+2H]+H+;191.1063:[C12H16O2-H]+;192.1093:[C12H16O2]+;209.1176:[C12H16O3]+H+;210.1229:[C12H16O3+H]+H+;219.1025:[C13H14O3]+H+ UHFFFAOYSA FBHYWPKGIKYEKG 586.9201013288634 55.0178_72.7;57.0702_67.5;83.0491_142.7;101.0607_57.1;107.0479_55.8;109.0281_71.4;111.0445_519.0;125.06_142.7;135.0433_155.7;153.0541_285.4;163.0387_119.4;163.1102_72.7;179.0228_77.8;181.0507_64.9;181.1233_51.9;191.1063_389.2;192.1093_58.4;209.1176_999.0;210.1229_155.7;219.1025_68.8 20 32 792 792_CNP0424254 0.9627233020649862 0.9426242244092028 InChI=1S/C13H16O4/c1-3-4-9-5-8-6-10(16-2)7-11(14)12(8)13(15)17-9/h6-7,9,14H,3-5H2,1-2H3 1256.0;708.0;1539.0;2296.0;696.0;2132.0;1256.0;1156.0;2032.0;1572.0;1572.0;796.0;2396.0;1168.0;1572.0;808.0;1268.0;708.0;708.0;1584.0;808.0;708.0;708.0;808.0;360.0 2 55.0178:[C]([C])[C][O];57.0702:[C]([C])[C][C];83.0491:[C]([C])[C][C]O[C];96.9945:c([c])([c]C(=O)[O])[O];101.0607:[C]([C])[C][C]O[C]=O;105.069:[C]([C])[C][C][C]c([c])[c];107.0479:[c]1[c]c([c][c][c]1)O[C];109.0281:[c]1[c]c([c]c([c]1)[O])[O];109.1007:[C]([C])[C][C][C]c([c])[c];111.0445:c([c])([c]c([c])[O])O[C];125.06:[c]([C])[c]c([c][c][O])O[C];135.0433:c1([C])[c]c([c]c([c]1)[O])O[C];138.9909:[c]([c]c([c]C(=O)[O])[O])O[C];145.0175:c1([C])[c]c([c][c]c1[C]=O)O[C];153.0541:[C]([C])[C]1[C][c]c([c][O])C(=O)O1;163.0387:c1([C])[c]c([c]c(c1[C]=O)[O])O[C];163.1102:[C]([C])[C][C][C]c1[c][c][c]c([c]1)[O];179.0228:c12[C][C]OC(c1c([c]c([c]2)[O])[O])=O;181.0507:c1([C])[c]c([c]c(c1C(=O)[O])[O])O[C];181.1233:[C]([C])[C][C][C][c][c]c([c][c][O])O[C];191.1063:[C]([C])[C][C][C]c1[c]c([c]c([c]1)[O])O[C];192.1093:[C]([C])[C][C][C]c1[c]c([c]c([c]1)[O])O[C];209.1176:[C]([C])[C][C]([C]c1[c]c([c]c([c]1)[O])O[C])[O];210.1229:[C]([C])[C][C]([C]c1[c]c([c]c([c]1)[O])O[C])[O];219.1025:[C]([C])[C][C]1[C]c2[c]c([c][c]c2C(=O)O1)O[C] 236.104858992 CNP0114247 C13H16O4 55.0178:[C3H5O-2H]+;57.0702:[C4H8]+H+;83.0491:[C5H8O-H]+;96.9945:[C4H2O3-H]+;101.0607:[C5H8O2]+H+;105.069:[C8H11-2H]+;107.0479:[C7H4O+2H]+H+;109.0281:[C6H3O2+H]+H+;109.1007:[C8H11+H]+H+;111.0445:[C6H6O2]+H+;125.06:[C7H8O2]+H+;135.0433:[C8H8O2-H]+;138.9909:[C6H5O4-2H]+;145.0175:[C9H6O2-H]+;153.0541:[C8H8O3]+H+;163.0387:[C9H8O3-H]+;163.1102:[C11H12O+2H]+H+;179.0228:[C9H6O4]+H+;181.0507:[C9H8O4]+H+;181.1233:[C11H16O2]+H+;191.1063:[C12H16O2-H]+;192.1093:[C12H16O2]+;209.1176:[C12H16O3]+H+;210.1229:[C12H16O3+H]+H+;219.1025:[C13H14O3]+H+ UHFFFAOYSA RYPQHAKCQSXFGH 584.3802419770723 55.0178_72.7;57.0702_67.5;83.0491_142.7;96.9945_55.8;101.0607_57.1;105.069_90.8;107.0479_55.8;109.0281_71.4;109.1007_55.8;111.0445_519.0;125.06_142.7;135.0433_155.7;138.9909_68.8;145.0175_53.2;153.0541_285.4;163.0387_119.4;163.1102_72.7;179.0228_77.8;181.0507_64.9;181.1233_51.9;191.1063_389.2;192.1093_58.4;209.1176_999.0;210.1229_155.7;219.1025_68.8 25 32 792 792_CNP0114247 0.9636563887977689 0.9408878875776836 InChI=1S/C13H16O4/c1-8(2)4-5-9-11(15)6-12(17-3)10(7-14)13(9)16/h4,6-7,15-16H,5H2,1-3H3 1324.0;448.0;1936.0;1684.0;1684.0;1584.0;1672.0;1584.0;1572.0;1572.0;1672.0;1684.0;696.0;708.0;972.0;348.0;1772.0;808.0;908.0;448.0;2167.0;360.0 2 55.0178:[c]([c])O[C];57.0702:C([C])([C])=[C];83.0491:[C]([C])[c]c([c])[O];91.0542:[C]([C]=C([C])[C])[c][c];96.9945:c([C]=O)([c][O])[c][O];105.069:[C]([C]=C([C])[C])[c][c][c];107.0479:[C]([C]=[C][C])[c]c([c])[O];109.0281:c([C]=O)(c([c])O[C])[c];111.0445:[c]([C])c([c][c]O[C])[O];125.06:[C]([C]=[C][C])c([c][O])[c][O];135.0433:[C]([C]=[C][C])[c]c([c][C]=O)[O];138.9909:c([C]=O)(c([c][c][O])[O])[c][O];153.0541:c1([C])c([c]c([c]c1[O])O[C])[O];163.0387:c1([C])[c][c]c(c([C]=O)c1[O])O[C];179.0228:[C]([C])c1c([c]c(c([C]=O)c1[O])[O])[O];181.0507:c1([C])c([c]c(c([C]=O)c1[O])O[C])[O];181.1233:[C]([C]=C([C])[C])[c]c([c]c([c])O[C])[O];191.1063:[C]([C]=C([C])[C])c1[c][c]c([c]c1[O])O[C];192.1093:[C]([C]=C([C])[C])c1[c][c]c([c]c1[O])O[C];209.1176:[C]([C]=C([C])[C])c1c([c]c([c]c1[O])O[C])[O];210.1229:[C]([C]=C([C])[C])c([c][O])c(c([C])[c]O[C])[O];219.1025:[C]([C]=C([C])[C])c1[c][c]c(c([C]=O)c1[O])O[C] 236.104858992 CNP0263836 C13H16O4 55.0178:[C3H4O-H]+;57.0702:[C4H7+H]+H+;83.0491:[C5H5O+H]+H+;91.0542:[C7H8-H]+;96.9945:[C4H2O3-H]+;105.069:[C8H9]+;107.0479:[C7H8O-H]+;109.0281:[C6H4O2]+H+;111.0445:[C6H7O2]+;125.06:[C7H8O2]+H+;135.0433:[C8H8O2-H]+;138.9909:[C6H4O4-H]+;153.0541:[C8H8O3]+H+;163.0387:[C9H7O3]+;179.0228:[C9H7O4]+;181.0507:[C9H9O4]+;181.1233:[C11H14O2+2H]+H+;191.1063:[C12H13O2+H]+H+;192.1093:[C12H13O2+2H]+H+;209.1176:[C12H15O3+H]+H+;210.1229:[C12H15O3+2H]+H+;219.1025:[C13H14O3]+H+ UHFFFAOYSA PKROQYBIPGTTND 583.3037993061948 55.0178_72.7;57.0702_67.5;83.0491_142.7;91.0542_155.7;96.9945_55.8;105.069_90.8;107.0479_55.8;109.0281_71.4;111.0445_519.0;125.06_142.7;135.0433_155.7;138.9909_68.8;153.0541_285.4;163.0387_119.4;179.0228_77.8;181.0507_64.9;181.1233_51.9;191.1063_389.2;192.1093_58.4;209.1176_999.0;210.1229_155.7;219.1025_68.8 22 32 792 792_CNP0263836 0.9613198348826938 0.9408568109968024 InChI=1S/C13H16O4/c1-3-4-5-9-8(2)6-7-10(12(14)15)11(9)13(16)17/h6-7H,3-5H2,1-2H3,(H,14,15)(H,16,17) 1784.0;348.0;1772.0;1584.0;1772.0;1684.0;1324.0;1224.0;1224.0;1672.0;1324.0;796.0;1324.0;896.0;696.0;2067.0;808.0;1684.0;348.0;448.0;1324.0;348.0;448.0;2067.0;2167.0;360.0 2 55.0178:[c]([c])[C]=O;57.0702:[C]([C])[C][C];91.0542:[C]([C])[c]c([C])[c][c];96.9945:[c]([c][C]=O)C(=O)[O];105.069:[C]([C])[C][c]c([C])[c][c];107.0479:[C]([C])[C][C][c][c][C]=O;109.0281:[c]([c][c][C])[c]C(=O)[O];109.1007:[C]([C])[C][C][c]c([C])[c];111.0445:[c]([c][c][C])[c]C(=O)[O];119.0865:[C]([C])[C][C]c(c([C])[c])[c];125.06:[C]([C])[C][C][c][c]C(=O)[O];135.0433:[c]1[c]c([C])[c]c([c]1)C(=O)[O];138.9909:[c]([c])c([c]C(=O)[O])C(=O)[O];145.0175:[c]1[c]c([C])c([C])c([c]1)C(=O)[O];145.1023:[C]([C])[C][C]c1c([C])[c][c][c][c]1;153.0541:[c]([c][c][C])c([c]C(=O)[O])[C][O];163.0387:[c]1[c]c([C])[c]c(c1[C]=O)C(=O)[O];163.1102:[C]([C])[C][C]c(c([C])[c][c])[c][C]=O;179.0228:[c]1[c]c([C])[c]c(c1C(=O)[O])C(=O)[O];181.0507:[c]1[c]c([C])[c]c(c1C(=O)[O])C(=O)[O];181.1233:[C]([C])[C][C]c(c([C])[c][c])[c]C(=O)[O];191.1063:[C]([C])[C][C]c1c([C])[c][c][c]c1C(=O)[O];192.1093:[C]([C])[C][C]c1c([C])[c][c][c]c1C(=O)[O];209.1176:[C]([C])[C][C]c([c][C])c(c([c])[C][O])C(=O)[O];210.1229:[C]([C])[C][C]c([c][C])c(c([c])[C][O])C(=O)[O];219.1025:[C]([C])[C][C]c1c([C])[c][c]c(c1C(=O)[O])[C]=O 236.104858992 CNP0076529 C13H16O4 55.0178:[C3O+2H]+H+;57.0702:[C4H9]+;91.0542:[C7H9-2H]+;96.9945:[C4O3]+H+;105.069:[C8H11-2H]+;107.0479:[C7H8O-H]+;109.0281:[C6H6O2-H]+;109.1007:[C8H13]+;111.0445:[C6H6O2]+H+;119.0865:[C9H12-H]+;125.06:[C7H10O2-H]+;135.0433:[C8H5O2+H]+H+;138.9909:[C6H4O4-H]+;145.0175:[C9H7O2-2H]+;145.1023:[C11H12]+H+;153.0541:[C8H7O3+H]+H+;163.0387:[C9H5O3+H]+H+;163.1102:[C11H13O+H]+H+;179.0228:[C9H7O4]+;181.0507:[C9H7O4+H]+H+;181.1233:[C11H15O2+H]+H+;191.1063:[C12H14O2]+H+;192.1093:[C12H14O2+H]+H+;209.1176:[C12H15O3+H]+H+;210.1229:[C12H15O3+2H]+H+;219.1025:[C13H14O3]+H+ UHFFFAOYSA PDCPZHJWRVFINH 583.2845333682051 55.0178_72.7;57.0702_67.5;91.0542_155.7;96.9945_55.8;105.069_90.8;107.0479_55.8;109.0281_71.4;109.1007_55.8;111.0445_519.0;119.0865_77.8;125.06_142.7;135.0433_155.7;138.9909_68.8;145.0175_53.2;145.1023_54.5;153.0541_285.4;163.0387_119.4;163.1102_72.7;179.0228_77.8;181.0507_64.9;181.1233_51.9;191.1063_389.2;192.1093_58.4;209.1176_999.0;210.1229_155.7;219.1025_68.8 26 32 792 792_CNP0076529 0.943599350745121 0.9332548636634336 InChI=1S/C13H16O4/c1-8(2)3-4-9-7-10(5-6-11(9)14)12(15)13(16)17/h3,5-7,12,14-15H,4H2,1-2H3,(H,16,17) 1224.0;448.0;1672.0;1684.0;1584.0;696.0;1572.0;1772.0;1672.0;1572.0;696.0;1772.0;808.0;1191.0;708.0;448.0;2036.0;348.0;2167.0;348.0;448.0;1324.0;2167.0;360.0 2 55.0178:[c]([c])[c][O];57.0702:C([C])([C])=[C];83.0491:c([C])([c])c([c])[O];91.0542:[C]([C]=C([C])[C])[c][c];105.069:[C]([C]=C([C])[C])[c][c][c];107.0479:[c]1[c][c][c]c([C])c1[O];109.0281:[c]([c]c([c])[C][O])[c][O];109.1007:[C]([C]=C([C])[C])[c][c][c];111.0445:[c]([c]c([c])[C][O])[c][O];119.0865:[C]([C]=C([C])[C])[c][c][c][c];135.0433:[c]1[c]c([c]c([C])c1[O])[C][O];138.9909:[c]([c][c][C](C(=O)[O])[O])[c][O];145.1023:[C]([C]=C([C])[C])c1[c][c][c][c][c]1;153.0541:[c]1[c]c([c][c]c1[O])[C]([C][O])[O];163.0387:[c]1[c]c([c]c([C])[c]1)[C](C(=O)[O])[O];163.1102:[C]([C]=C([C])[C])c1[c][c][c][c]c1[O];179.0228:[C]([C])[c]c([c][c][c][C](C(=O)[O])[O])[O];181.0507:[c]1[c]c([c]c([C])c1[O])[C](C(=O)[O])[O];181.1233:[C]([C]=C([C])[C])[c][c]c([c])[C]([C][O])[O];191.1063:[C]([C]=C([C])[C])c1[c]c([c][c]c1[O])[C][O];192.1093:[C]([C]=C([C])[C])c1[c]c([c][c]c1[O])[C][O];209.1176:[C]([C]=C([C])[C])[c][c]c([c][c])[C](C(=O)[O])[O];210.1229:[C]([C]=C([C])[C])c([c][c][C]([C][O])[O])c([c])[O];219.1025:[C]([C]=C([C])[C])c1[c]c([c][c][c]1)[C](C(=O)[O])[O] 236.104858992 CNP0073449 C13H16O4 55.0178:[C3H3O]+;57.0702:[C4H7+H]+H+;83.0491:[C5H5O+H]+H+;91.0542:[C7H8-H]+;105.069:[C8H9]+;107.0479:[C7H6O]+H+;109.0281:[C6H5O2]+;109.1007:[C8H10+2H]+H+;111.0445:[C6H5O2+H]+H+;119.0865:[C9H11]+;135.0433:[C8H7O2]+;138.9909:[C6H5O4-2H]+;145.1023:[C11H11+H]+H+;153.0541:[C8H7O3+H]+H+;163.0387:[C9H7O3]+;163.1102:[C11H13O+H]+H+;179.0228:[C9H9O4-2H]+;181.0507:[C9H9O4]+;181.1233:[C11H14O2+2H]+H+;191.1063:[C12H14O2]+H+;192.1093:[C12H14O2+H]+H+;209.1176:[C12H15O3+H]+H+;210.1229:[C12H15O3+2H]+H+;219.1025:[C13H14O3]+H+ UHFFFAOYSA VBHJEUYYPUPECH 578.5717032635519 55.0178_72.7;57.0702_67.5;83.0491_142.7;91.0542_155.7;105.069_90.8;107.0479_55.8;109.0281_71.4;109.1007_55.8;111.0445_519.0;119.0865_77.8;135.0433_155.7;138.9909_68.8;145.1023_54.5;153.0541_285.4;163.0387_119.4;163.1102_72.7;179.0228_77.8;181.0507_64.9;181.1233_51.9;191.1063_389.2;192.1093_58.4;209.1176_999.0;210.1229_155.7;219.1025_68.8 24 32 792 792_CNP0073449 0.9394618357184287 0.9251148583797404 InChI=1S/C13H16O4/c1-8(2)4-5-9-6-10(13(15)16)7-11(14)12(9)17-3/h4,6-7,14H,5H2,1-3H3,(H,15,16) 1572.0;448.0;1572.0;1684.0;1772.0;1572.0;1772.0;1572.0;1572.0;1572.0;1572.0;696.0;1684.0;1191.0;708.0;1672.0;972.0;348.0;1324.0;348.0;448.0;1324.0;2167.0;360.0 2 55.0178:[c]([c])O[C];57.0702:C([C])([C])=[C];83.0491:c([C])([c])[c]O[C];91.0542:[C]([C]=C([C])[C])[c][c];101.0607:[c]([C])c([c][O])O[C];105.069:[C]([C]=C([C])[C])[c][c][c];107.0479:[C]([C]=[C][C])[c][c]O[C];109.0281:[c]([C])[c]c([c])C(=O)[O];111.0445:[c]([C])c(c([c])[O])O[C];119.0865:[C]([C]=C([C])[C])[c][c][c][c];125.06:c([C])([c])c(c([c])[O])O[C];135.0433:c1([C])[c][c][c]c(c1O[C])[O];138.9909:c([c])([c]c([c][O])[O])C(=O)[O];153.0541:[c]1[c]c([c]c(c1O[C])[O])[C][O];163.0387:c1([C])[c]c([c][c]c1O[C])C(=O)[O];163.1102:[C]([C]=C([C])[C])c([c][c][c])[c]O[C];179.0228:[C]([C])c1[c]c([c]c(c1[O])[O])C(=O)[O];181.0507:c1([C])[c]c([c]c(c1O[C])[O])C(=O)[O];181.1233:[C]([C]=C([C])[C])c([c])c(c([c])[O])O[C];191.1063:[C]([C]=C([C])[C])c1[c][c][c]c(c1O[C])[O];192.1093:[C]([C]=C([C])[C])c1[c][c][c]c(c1O[C])[O];209.1176:[C]([C]=C([C])[C])c([c]c([c])C(=O)[O])[c]O[C];210.1229:[C]([C]=C([C])[C])[c]c(c([c][c][C][O])[O])O[C];219.1025:[C]([C]=C([C])[C])c1[c]c([c][c]c1O[C])C(=O)[O] 236.104858992 CNP0202271 C13H16O4 55.0178:[C3H3O]+;57.0702:[C4H7+H]+H+;83.0491:[C5H6O]+H+;91.0542:[C7H8-H]+;101.0607:[C5H6O2+2H]+H+;105.069:[C8H9]+;107.0479:[C7H9O-2H]+;109.0281:[C6H5O2]+;111.0445:[C6H7O2]+;119.0865:[C9H10]+H+;125.06:[C7H8O2]+H+;135.0433:[C8H7O2]+;138.9909:[C6H4O4-H]+;153.0541:[C8H7O3+H]+H+;163.0387:[C9H7O3]+;163.1102:[C11H13O+H]+H+;179.0228:[C9H7O4]+;181.0507:[C9H9O4]+;181.1233:[C11H15O2+H]+H+;191.1063:[C12H14O2]+H+;192.1093:[C12H14O2+H]+H+;209.1176:[C12H15O3+H]+H+;210.1229:[C12H15O3+2H]+H+;219.1025:[C13H14O3]+H+ UHFFFAOYSA DCFNCYBBSZDNLF 573.5253039304978 55.0178_72.7;57.0702_67.5;83.0491_142.7;91.0542_155.7;101.0607_57.1;105.069_90.8;107.0479_55.8;109.0281_71.4;111.0445_519.0;119.0865_77.8;125.06_142.7;135.0433_155.7;138.9909_68.8;153.0541_285.4;163.0387_119.4;163.1102_72.7;179.0228_77.8;181.0507_64.9;181.1233_51.9;191.1063_389.2;192.1093_58.4;209.1176_999.0;210.1229_155.7;219.1025_68.8 24 32 792 792_CNP0202271 0.9510355060954083 0.924966975769365 InChI=1S/C13H16O4/c1-5-8(4)17-13(16)10-9(5)6(2)11(14)7(3)12(10)15/h5,8,14-15H,1-4H3 1256.0;708.0;1224.0;696.0;2132.0;2044.0;1572.0;2032.0;1324.0;1224.0;796.0;1168.0;1224.0;808.0;1932.0;808.0;708.0;1584.0;808.0;708.0;708.0;808.0;360.0 2 55.0178:[C]([C])([C])[O];57.0702:[C]([C])[C][C];83.0491:[c]([C])c([c][C])[O];101.0607:[C]([C])[C]([C])O[C]=O;105.069:[C]([C])([C][C])c([c][C])[c];107.0479:[C]([C])([C][C])[c][c][C]=O;109.0281:[C]1([C])[C][c][c]C(=O)O1;109.1007:[C]([C])([C][C])c([c][C])[c];111.0445:[c]([C])c(c([C])[c][O])[O];125.06:[C]1([C])[C]([C])OC([c][c]1)=O;135.0433:c1([C])[c][c]c(c([C])c1[O])[O];145.0175:c1([C])[c]c(c(c([C])[c]1)[O])[C]=O;153.0541:[C]1([C])[C]([C])OC(c([c]1)[c][O])=O;163.0387:c1([C])[c]c(c(c([C])c1[O])[O])[C]=O;163.1102:[C]([C])([C][C])c([c][C])[c]c([c][C])[O];179.0228:c1([C])[c]c(c(c([C])c1[O])[O])C(=O)[O];181.0507:c1([C])[c]c(c(c([C])c1[O])[O])C(=O)[O];181.1233:[C]([C])([C][C])[c]c([C])c(c([C])[c][O])[O];191.1063:[C]([C])([C][C])c1c([C])c(c([C])c([c]1)[O])[O];192.1093:[C]([C])([C][C])c1c([C])c(c([C])c([c]1)[O])[O];209.1176:[C]([C])([C]([C])[O])c1c([C])c(c([C])c([c]1)[O])[O];210.1229:[C]([C])([C]([C])[O])c1c([C])c(c([C])c([c]1)[O])[O];219.1025:[C]1([C])[C]([C])OC(c2c1c([C])[c]c([C])c2[O])=O 236.104858992 CNP0124714 C13H16O4 55.0178:[C3H5O-2H]+;57.0702:[C4H8]+H+;83.0491:[C5H7O]+;101.0607:[C5H8O2]+H+;105.069:[C8H11-2H]+;107.0479:[C7H8O-H]+;109.0281:[C6H5O2]+;109.1007:[C8H11+H]+H+;111.0445:[C6H8O2-H]+;125.06:[C7H8O2]+H+;135.0433:[C8H8O2-H]+;145.0175:[C9H6O2-H]+;153.0541:[C8H9O3]+;163.0387:[C9H8O3-H]+;163.1102:[C11H15O]+;179.0228:[C9H8O4-H]+;181.0507:[C9H8O4]+H+;181.1233:[C11H16O2]+H+;191.1063:[C12H16O2-H]+;192.1093:[C12H16O2]+;209.1176:[C12H16O3]+H+;210.1229:[C12H16O3+H]+H+;219.1025:[C13H14O3]+H+ UHFFFAOYSA GMLFHEQJHMFUQF 573.43362405065 55.0178_72.7;57.0702_67.5;83.0491_142.7;101.0607_57.1;105.069_90.8;107.0479_55.8;109.0281_71.4;109.1007_55.8;111.0445_519.0;125.06_142.7;135.0433_155.7;145.0175_53.2;153.0541_285.4;163.0387_119.4;163.1102_72.7;179.0228_77.8;181.0507_64.9;181.1233_51.9;191.1063_389.2;192.1093_58.4;209.1176_999.0;210.1229_155.7;219.1025_68.8 23 32 792 792_CNP0124714 0.9450069868048679 0.923762626986476 InChI=1S/C13H16O4/c1-3-4-5-6-7-8-11(14)13(16)10(2)9-17-12(13)15/h3-8,10,16H,9H2,1-2H3 696.0;896.0;1420.0;1156.0;1091.0;696.0;1044.0;1044.0;1056.0;1044.0;1160.0;808.0;1056.0;1256.0;796.0;696.0;808.0;708.0;708.0;808.0;360.0 2 55.0178:[C](=[C])[C]=O;83.0491:[C](=[C])[C]=[C][C]=O;96.9945:C([C])([C]([C]=O)[O])=O;101.0607:[C]([C])([C])[C]([C]=O)[O];105.069:[C]([C])=[C][C]=[C][C]=[C][C];107.0479:[C](=[C])[C]=[C][C]=[C][C]=O;109.0281:[C](=[C])[C]=[C]C([C][O])=O;111.0445:[C](=[C])C([C]([C][C])[O])=O;125.06:[C](=[C])C([C]([C]([C])[C])[O])=O;135.0433:[C](=[C])[C]=[C][C]=[C]C([C][O])=O;138.9909:[C]1[C]OC(C1(C([C])=O)[O])=O;153.0541:[C](=[C])C([C]1[C]([C])[C]OC1=O)=O;163.0387:[C](=[C])[C]=[C][C]=[C]C([C]([C]=O)[O])=O;163.1102:[C]([C])=[C][C]=[C][C]=[C]C([C][C][C])=O;179.0228:[C](=[C])[C]=[C]C(C1([C][C]OC1=O)[O])=O;181.0507:[C](=[C])[C]=[C]C(C1([C][C]OC1=O)[O])=O;191.1063:[C]([C])=[C][C]=[C][C]=[C]C([C]([C]([C])[C])[O])=O;192.1093:[C]([C])=[C][C]=[C][C]=[C]C([C]([C]([C])[C])[O])=O;209.1176:[C]([C])=[C][C]=[C][C]=[C]C([C]([C]([C])[C][O])[O])=O;210.1229:[C]([C])=[C][C]=[C][C]=[C]C([C]([C]([C])[C][O])[O])=O;219.1025:[C]([C])=[C][C]=[C][C]=[C]C([C]1[C]([C])[C]OC1=O)=O 236.104858992 CNP0148983 C13H16O4 55.0178:[C3H2O]+H+;83.0491:[C5H4O+2H]+H+;96.9945:[C4H2O3-H]+;101.0607:[C5H7O2+H]+H+;105.069:[C8H9]+;107.0479:[C7H6O]+H+;109.0281:[C6H5O2]+;111.0445:[C6H7O2]+;125.06:[C7H9O2]+;135.0433:[C8H7O2]+;138.9909:[C6H5O4-2H]+;153.0541:[C8H7O3+H]+H+;163.0387:[C9H7O3]+;163.1102:[C11H12O+2H]+H+;179.0228:[C9H8O4-H]+;181.0507:[C9H8O4]+H+;191.1063:[C12H16O2-H]+;192.1093:[C12H16O2]+;209.1176:[C12H16O3]+H+;210.1229:[C12H16O3+H]+H+;219.1025:[C13H14O3]+H+ UHFFFAOYSA RWASPUYSBCKZER 572.6869875703383 55.0178_72.7;83.0491_142.7;96.9945_55.8;101.0607_57.1;105.069_90.8;107.0479_55.8;109.0281_71.4;111.0445_519.0;125.06_142.7;135.0433_155.7;138.9909_68.8;153.0541_285.4;163.0387_119.4;163.1102_72.7;179.0228_77.8;181.0507_64.9;191.1063_389.2;192.1093_58.4;209.1176_999.0;210.1229_155.7;219.1025_68.8 21 32 792 792_CNP0148983 0.9562825232181827 0.9212654651809334 InChI=1S/C13H16O4/c1-3-4-5-6-10(14)7-8-11-12(15)9(2)13(16)17-11/h3-9,11-12,15H,1-2H3 696.0;896.0;1455.0;1168.0;1091.0;696.0;1056.0;972.0;1451.0;808.0;1056.0;1244.0;808.0;1044.0;796.0;696.0;808.0;708.0;708.0;808.0;360.0 2 55.0178:[C](=[C])[C]=O;83.0491:[C](=[C])[C]=[C][C]=O;91.0542:[C]([C])=[C][C]=[C][C][C];101.0607:[C]([C])([C]([C])[O])[C]=O;105.069:[C]([C])=[C][C]=[C][C][C]=[C];107.0479:[C](=[C])[C]=[C]C([C]=[C])=O;109.0281:[C](=[C])C([C]=[C][C][O])=O;111.0445:[C]1([C])[C][C]([C])OC1=O;119.0865:[C]([C])=[C][C]=[C][C][C]=[C][C];125.06:[C](=[C])[C]1[C][C]([C])C(=O)O1;135.0433:[C](=[C])[C]=[C]C([C]=[C][C][O])=O;138.9909:[C](=[C][C]=O)[C]([C][O])O[C]=O;153.0541:[C](=[C][C]=O)[C]1[C][C]([C])C(=O)O1;163.0387:[C](=[C])[C]=[C]C([C]=[C][C]O[C]=O)=O;179.0228:[C](=[C])C([C]=[C][C]1[C]([C]C(=O)O1)[O])=O;181.0507:[C](=[C])C([C]=[C][C]1[C]([C]C(=O)O1)[O])=O;191.1063:[C]([C])=[C][C]=[C]C([C]=[C][C][C]([C][C])[O])=O;192.1093:[C]([C])=[C][C]=[C]C([C]=[C][C][C]([C][C])[O])=O;209.1176:[C]([C])=[C][C]=[C]C([C]=[C][C]([C]([C][C])[O])[O])=O;210.1229:[C]([C])=[C][C]=[C]C([C]=[C][C]([C]([C][C])[O])[O])=O;219.1025:[C]([C])=[C][C]=[C]C([C]=[C][C]1[C][C]([C])C(=O)O1)=O 236.104858992 CNP0327281 C13H16O4 55.0178:[C3H2O]+H+;83.0491:[C5H4O+2H]+H+;91.0542:[C7H8-H]+;101.0607:[C5H7O2+H]+H+;105.069:[C8H9]+;107.0479:[C7H6O]+H+;109.0281:[C6H5O2]+;111.0445:[C6H6O2]+H+;119.0865:[C9H10]+H+;125.06:[C7H7O2+H]+H+;135.0433:[C8H7O2]+;138.9909:[C6H5O4-2H]+;153.0541:[C8H7O3+H]+H+;163.0387:[C9H7O3]+;179.0228:[C9H8O4-H]+;181.0507:[C9H8O4]+H+;191.1063:[C12H16O2-H]+;192.1093:[C12H16O2]+;209.1176:[C12H16O3]+H+;210.1229:[C12H16O3+H]+H+;219.1025:[C13H14O3]+H+ UHFFFAOYSA CHVSHKYLCMVWML 571.1388711710451 55.0178_72.7;83.0491_142.7;91.0542_155.7;101.0607_57.1;105.069_90.8;107.0479_55.8;109.0281_71.4;111.0445_519.0;119.0865_77.8;125.06_142.7;135.0433_155.7;138.9909_68.8;153.0541_285.4;163.0387_119.4;179.0228_77.8;181.0507_64.9;191.1063_389.2;192.1093_58.4;209.1176_999.0;210.1229_155.7;219.1025_68.8 21 32 792 792_CNP0327281 0.9597469367954474 0.917772120403024 InChI=1S/C13H16O4/c1-5-12(4)7-16-11(15)13(12)10(14)6-9(17-13)8(2)3/h5-6,8H,1,7H2,2-4H3 1156.0;1072.0;808.0;1508.0;1516.0;1044.0;796.0;696.0;1044.0;1044.0;708.0;1056.0;1416.0;696.0;796.0;1404.0;808.0;708.0;696.0;796.0;820.0 2 55.0178:[C]=[C][C]=O;57.0702:[C]([C])([C])[C];83.0491:[C]([C])([C])C(=[C])[O];101.0607:[C]([C])([C])[C]O[C]=O;107.0479:[C]([C])([C])[C]=[C]C([C])=O;109.0281:[C]([C])C1=[C]C([C]O1)=O;111.0445:[C](=[C])[C]([C])[C]O[C]=O;125.06:[C]([C])([C])C1=[C]C([C]O1)=O;135.0433:[C](=[C])[C]([C])[C]1C([C]=[C]O1)=O;138.9909:[C]1=[C]C([C](C(=O)O[C])O1)=O;153.0541:[C](=[C])C1([C])[C]OC([C]1[C]=O)=O;163.0387:[C](=[C])[C]([C])C1(C([C]=[C]O1)=O)[C]=O;163.1102:[C](=[C])[C]([C])[C]C([C]=[C][C]([C])[C])=O;179.0228:[C](=[C])[C]1[C]OC(C21C([C]=[C]O2)=O)=O;181.0507:[C]([C])([C])C1=[C]C([C](C(=O)O[C])O1)=O;181.1233:[C](=[C])C([C])([C][O])[C]OC(=[C])[C]([C])[C];191.1063:[C](=[C])C([C])([C])[C]1C([C]=C([C]([C])[C])O1)=O;192.1093:[C](=[C])C([C])([C])[C]1C([C]=C([C]([C])[C])O1)=O;209.1176:[C](=[C])C1([C])[C]OC([C]1OC(=[C])[C]([C])[C])=O;210.1229:[C](=[C])C1([C])[C]OC([C]1OC(=[C])[C]([C])[C])=O;219.1025:[C](=[C])C([C])([C])C1(C([C]=C([C]([C])[C])O1)=O)[C]=O 236.104858992 CNP0183414 C13H16O4 55.0178:[C3HO+H]+H+;57.0702:[C4H7+H]+H+;83.0491:[C5H8O-H]+;101.0607:[C5H6O2+2H]+H+;107.0479:[C7H8O-H]+;109.0281:[C6H5O2]+;111.0445:[C6H8O2-H]+;125.06:[C7H8O2]+H+;135.0433:[C8H7O2]+;138.9909:[C6H3O4]+;153.0541:[C8H8O3]+H+;163.0387:[C9H7O3]+;163.1102:[C11H14O]+H+;179.0228:[C9H6O4]+H+;181.0507:[C9H10O4-H]+;181.1233:[C11H16O2]+H+;191.1063:[C12H16O2-H]+;192.1093:[C12H16O2]+;209.1176:[C12H16O3]+H+;210.1229:[C12H16O3+H]+H+;219.1025:[C13H16O3-H]+ UHFFFAOYSA MZTZVVFRZLLCGP 568.9731707638616 55.0178_72.7;57.0702_67.5;83.0491_142.7;101.0607_57.1;107.0479_55.8;109.0281_71.4;111.0445_519.0;125.06_142.7;135.0433_155.7;138.9909_68.8;153.0541_285.4;163.0387_119.4;163.1102_72.7;179.0228_77.8;181.0507_64.9;181.1233_51.9;191.1063_389.2;192.1093_58.4;209.1176_999.0;210.1229_155.7;219.1025_68.8 21 32 792 792_CNP0183414 0.9417643807097464 0.9152548422304654 InChI=1S/C13H16O4/c1-7-3-4-9-6-10(5-8(2)14)17-13(16)11(9)12(7)15/h3-4,8,10,14-15H,5-6H2,1-2H3 1256.0;1268.0;1168.0;1256.0;808.0;1256.0;696.0;1572.0;1156.0;1772.0;708.0;1168.0;1324.0;696.0;1932.0;1772.0;1572.0;1584.0;808.0;708.0;708.0;808.0;360.0 2 55.0178:[C]([C][C])[O];57.0702:[C]([C])[C][C];83.0491:[C]([C])[C][C]([C])[O];91.0542:[c]1[c]c([C])[c][c][c]1;101.0607:[C]([C])([C][C]([C])[O])[O];105.069:[c]1[c]c([C])[c][c]c1[C];107.0479:[c]1[c]c([C])c([c][c]1)[O];109.0281:[c]1[C][C]([C])OC([c]1)=O;111.0445:[C]([C])[C][C]([C])O[C]=O;125.06:c1([c])[C][C]([C])OC([c]1)=O;135.0433:[c]1[c]c([C])c(c([c]1)[C]=O)[O];145.0175:[c]1[c]c([C])[c]c(c1[C])C(=O)[O];153.0541:[C]([C])([C][C]1[C][c][c]C(=O)O1)[O];163.0387:[c]1[c][c]c(c2c1[C][C]OC2=O)[O];163.1102:[c]([c][c][C])c([C][C][C][C]([C])[O])[c];179.0228:[C]([C][C]1[C]c([c])c([c][O])C(=O)O1)[O];181.0507:[C]([C][C]1[C]c([c])c([c][O])C(=O)O1)[O];181.1233:[c]([c]c([C])[c][O])[c][C][C][C][C]([C])[O];191.1063:[c]1[c]c([C])c([c]c1[C][C][C][C]([C])[O])[O];192.1093:[c]1[c]c([C])c([c]c1[C][C][C][C]([C])[O])[O];209.1176:[c]1[c]c([C])c([c]c1[C][C]([C][C]([C])[O])[O])[O];210.1229:[c]1[c]c([C])c([c]c1[C][C]([C][C]([C])[O])[O])[O];219.1025:[c]1[c]c([C])c(c2c1[C][C]([C][C][C])OC2=O)[O] 236.104858992 CNP0318336 C13H16O4 55.0178:[C3H5O-2H]+;57.0702:[C4H6+2H]+H+;83.0491:[C5H8O-H]+;91.0542:[C7H4+2H]+H+;101.0607:[C5H10O2-H]+;105.069:[C8H6+2H]+H+;107.0479:[C7H6O]+H+;109.0281:[C6H5O2]+;111.0445:[C6H8O2-H]+;125.06:[C7H6O2+2H]+H+;135.0433:[C8H6O2]+H+;145.0175:[C9H6O2-H]+;153.0541:[C8H10O3-H]+;163.0387:[C9H6O3]+H+;163.1102:[C11H15O]+;179.0228:[C9H9O4-2H]+;181.0507:[C9H9O4]+;181.1233:[C11H16O2]+H+;191.1063:[C12H16O2-H]+;192.1093:[C12H16O2]+;209.1176:[C12H16O3]+H+;210.1229:[C12H16O3+H]+H+;219.1025:[C13H14O3]+H+ UHFFFAOYSA WDCHVRICDGHOKM 567.4125832152811 55.0178_72.7;57.0702_67.5;83.0491_142.7;91.0542_155.7;101.0607_57.1;105.069_90.8;107.0479_55.8;109.0281_71.4;111.0445_519.0;125.06_142.7;135.0433_155.7;145.0175_53.2;153.0541_285.4;163.0387_119.4;163.1102_72.7;179.0228_77.8;181.0507_64.9;181.1233_51.9;191.1063_389.2;192.1093_58.4;209.1176_999.0;210.1229_155.7;219.1025_68.8 23 32 792 792_CNP0318336 0.9366597621005283 0.9127819702566664 InChI=1S/C13H16O4/c1-3-5-10-8-7-9(14)13(15)17-12(8)11(16-10)6-4-2/h3-7,9-12,14H,1-2H3 1044.0;1044.0;1856.0;1168.0;1244.0;1056.0;1056.0;1256.0;1256.0;1068.0;1168.0;708.0;796.0;696.0;1144.0;808.0;708.0;708.0;808.0;360.0 2 55.0178:[C]=[C][C][O];83.0491:[C]([C])=[C][C]O[C];96.9945:[C]([C])OC([C][O])=O;101.0607:[C]([C])=[C][C]([C][O])[O];107.0479:[C]([C])=[C][C]O[C][C]=[C];111.0445:[C]([C])=[C][C][C]O[C]=O;125.06:[C]([C])=[C][C]([C]=[C][C][O])[O];135.0433:[C]([C])=[C][C]1[C](C(=[C])[C]O1)[O];138.9909:C1(=[C][C](C(=O)O[C]1)[O])[C][O];153.0541:[C]([C])=[C][C][C]=[C][C](C(=O)[O])[O];163.0387:[C]([C])=[C][C]([C]1[C]=[C][C]C(=O)O1)[O];163.1102:[C]([C])=[C][C]1C(=[C])[C][C]([C]=[C][C])O1;179.0228:[C](=[C])[C]1C2=[C][C](C(=O)O[C]2[C]O1)[O];181.0507:[C](=[C])[C]1C2=[C][C](C(=O)O[C]2[C]O1)[O];181.1233:[C]([C])=[C][C]([C]=[C][C][O])O[C][C]=[C][C];191.1063:[C]([C])=[C][C]1C(=[C][C][O])[C][C]([C]=[C][C])O1;192.1093:[C]([C])=[C][C]1C(=[C][C][O])[C][C]([C]=[C][C])O1;209.1176:[C]([C])=[C][C]1C(=[C][C][O])[C]([C]([C]=[C][C])O1)[O];210.1229:[C]([C])=[C][C]1C(=[C][C][O])[C]([C]([C]=[C][C])O1)[O];219.1025:[C]([C])=[C][C]1C2=[C][C]C(=O)O[C]2[C]([C]=[C][C])O1 236.104858992 CNP0107772 C13H16O4 55.0178:[C3H3O]+;83.0491:[C5H7O]+;96.9945:[C4H3O3-2H]+;101.0607:[C5H7O2+H]+H+;107.0479:[C7H9O-2H]+;111.0445:[C6H7O2]+;125.06:[C7H9O2]+;135.0433:[C8H9O2-2H]+;138.9909:[C6H5O4-2H]+;153.0541:[C8H9O3]+;163.0387:[C9H8O3-H]+;163.1102:[C11H14O]+H+;179.0228:[C9H8O4-H]+;181.0507:[C9H8O4]+H+;181.1233:[C11H15O2+H]+H+;191.1063:[C12H16O2-H]+;192.1093:[C12H16O2]+;209.1176:[C12H16O3]+H+;210.1229:[C12H16O3+H]+H+;219.1025:[C13H14O3]+H+ UHFFFAOYSA DXYMGZNZFBKDCX 565.8795253063008 55.0178_72.7;83.0491_142.7;96.9945_55.8;101.0607_57.1;107.0479_55.8;111.0445_519.0;125.06_142.7;135.0433_155.7;138.9909_68.8;153.0541_285.4;163.0387_119.4;163.1102_72.7;179.0228_77.8;181.0507_64.9;181.1233_51.9;191.1063_389.2;192.1093_58.4;209.1176_999.0;210.1229_155.7;219.1025_68.8 20 32 792 792_CNP0107772 0.9553338748612572 0.9118273115615112 InChI=1S/C13H16O4/c1-7(2)4-5-9-10(14)6-8(3)11(12(9)15)13(16)17/h4,6,14-15H,5H2,1-3H3,(H,16,17) 1572.0;448.0;1672.0;1684.0;1672.0;1584.0;1672.0;1572.0;1572.0;1572.0;696.0;1672.0;1191.0;708.0;1672.0;960.0;348.0;1324.0;348.0;448.0;1324.0;2167.0;360.0 2 55.0178:[c]([C])[c][O];57.0702:C([C])([C])=[C];83.0491:[c]([C])[c]c([c])[O];91.0542:[C]([C]=C([C])[C])[c][c];96.9945:c([c])([c][O])C(=O)[O];105.069:[C]([C]=C([C])[C])[c][c][c];107.0479:[C]([C]=[C][C])[c]c([c])[O];109.0281:c([C])([c][c][O])[c][c][O];111.0445:[c]([C])[c]c([c][c][O])[O];125.06:[c]([C])[c]c(c([C])[c][O])[O];135.0433:c1([C])[c]c(c([C])c([c]1)[O])[O];138.9909:[c]([c][c][O])c([c][O])C(=O)[O];153.0541:c1([C])[c]c([c]c(c1[C][O])[O])[O];163.0387:c1([C])[c][c]c([C])c(c1C(=O)[O])[O];163.1102:[C]([C]=C([C])[C])[c]c([c]c([C])[c])[O];179.0228:[C]([C])c1c([c][c]c(c1[O])C(=O)[O])[O];181.0507:c1([C])[c]c(c([C])c(c1C(=O)[O])[O])[O];181.1233:[C]([C]=C([C])[C])c(c([c][c][C])[O])[c][O];191.1063:[C]([C]=C([C])[C])c1c([c]c([C])[c]c1[O])[O];192.1093:[C]([C]=C([C])[C])c1c([c]c([C])[c]c1[O])[O];209.1176:[C]([C]=C([C])[C])[c]c(c(c([C])[c])C(=O)[O])[O];210.1229:[C]([C]=C([C])[C])c([c][O])c(c([c][C])[C][O])[O];219.1025:[C]([C]=C([C])[C])c1[c][c]c([C])c(c1[O])C(=O)[O] 236.104858992 CNP0071612 C13H16O4 55.0178:[C3H3O]+;57.0702:[C4H7+H]+H+;83.0491:[C5H5O+H]+H+;91.0542:[C7H8-H]+;96.9945:[C4H2O3-H]+;105.069:[C8H9]+;107.0479:[C7H8O-H]+;109.0281:[C6H5O2]+;111.0445:[C6H6O2]+H+;125.06:[C7H8O2]+H+;135.0433:[C8H7O2]+;138.9909:[C6H4O4-H]+;153.0541:[C8H7O3+H]+H+;163.0387:[C9H7O3]+;163.1102:[C11H13O+H]+H+;179.0228:[C9H7O4]+;181.0507:[C9H9O4]+;181.1233:[C11H15O2+H]+H+;191.1063:[C12H14O2]+H+;192.1093:[C12H14O2+H]+H+;209.1176:[C12H15O3+H]+H+;210.1229:[C12H15O3+2H]+H+;219.1025:[C13H14O3]+H+ UHFFFAOYSA FZLIGQLGBRLYQX 565.2876842896644 55.0178_72.7;57.0702_67.5;83.0491_142.7;91.0542_155.7;96.9945_55.8;105.069_90.8;107.0479_55.8;109.0281_71.4;111.0445_519.0;125.06_142.7;135.0433_155.7;138.9909_68.8;153.0541_285.4;163.0387_119.4;163.1102_72.7;179.0228_77.8;181.0507_64.9;181.1233_51.9;191.1063_389.2;192.1093_58.4;209.1176_999.0;210.1229_155.7;219.1025_68.8 23 32 792 792_CNP0071612 0.9315348103142258 0.9080856838193744 InChI=1S/C13H16O4/c1-10-11(13(16)17-12(10)15)8-6-4-2-3-5-7-9-14/h5-8,14H,2-4,9H2,1H3 972.0;896.0;1520.0;1244.0;696.0;908.0;1056.0;1056.0;808.0;1156.0;1320.0;1156.0;1068.0;1156.0;448.0;796.0;796.0;808.0;708.0;708.0;808.0;360.0 2 55.0178:[C]([C])[C]=O;57.0702:[C]([C])[C]=[C];83.0491:[C]([C])=[C][C][C]=O;91.0542:[C]([C])[C]=[C][C]=[C][C];96.9945:[C]1=[C]C(=O)OC1=O;105.069:[C]([C][C][C]=[C])[C]=[C][C];107.0479:[C]([C])=[C]C(=[C][C])[C]=O;109.0281:[C](=[C])C(=[C][C])C(=O)[O];109.1007:[C]([C][C][C]=[C])[C]=[C][C];111.0445:[C](=[C])C(=[C][C])C(=O)[O];119.0865:[C]([C][C][C]=[C][C])[C]=[C][C];125.06:[C]([C])=[C]C(=[C][C])C(=O)[O];135.0433:[C]([C])=[C]C(=C([C])[C]=O)[C]=O;145.1023:[C]([C][C][C]=[C][C]=[C][C])[C]=[C][C];153.0541:[C]([C])=[C]C1=C([C])C(=O)OC1=O;163.0387:[C][C][C][C]=[C]C1=[C]C(=O)OC1=O;163.1102:[C]([C][C][C]=[C][C]=[C][C])[C]=[C][C][O];191.1063:[C]([C][C][C]=[C]C(=[C][C])[C]=O)[C]=[C][C][O];192.1093:[C]([C][C][C]=[C]C(=[C][C])[C]=O)[C]=[C][C][O];209.1176:[C]([C][C][C]=[C]C(=[C][C])C(=O)[O])[C]=[C][C][O];210.1229:[C]([C][C][C]=[C]C(=[C][C])C(=O)[O])[C]=[C][C][O];219.1025:[C]([C][C][C]=[C]C1=C([C])C(=O)OC1=O)[C]=[C][C] 236.104858992 CNP0275272 C13H16O4 55.0178:[C3H3O]+;57.0702:[C4H6+2H]+H+;83.0491:[C5H4O+2H]+H+;91.0542:[C7H9-2H]+;96.9945:[C4O3]+H+;105.069:[C8H11-2H]+;107.0479:[C7H7O]+;109.0281:[C6H5O2]+;109.1007:[C8H11+H]+H+;111.0445:[C6H5O2+H]+H+;119.0865:[C9H11]+;125.06:[C7H7O2+H]+H+;135.0433:[C8H7O2]+;145.1023:[C11H14-H]+;153.0541:[C8H7O3+H]+H+;163.0387:[C9H8O3-H]+;163.1102:[C11H16O-H]+;191.1063:[C12H16O2-H]+;192.1093:[C12H16O2]+;209.1176:[C12H16O3]+H+;210.1229:[C12H16O3+H]+H+;219.1025:[C13H14O3]+H+ UHFFFAOYSA YYVDIYHSDASGBV 562.9680607655519 55.0178_72.7;57.0702_67.5;83.0491_142.7;91.0542_155.7;96.9945_55.8;105.069_90.8;107.0479_55.8;109.0281_71.4;109.1007_55.8;111.0445_519.0;119.0865_77.8;125.06_142.7;135.0433_155.7;145.1023_54.5;153.0541_285.4;163.0387_119.4;163.1102_72.7;191.1063_389.2;192.1093_58.4;209.1176_999.0;210.1229_155.7;219.1025_68.8 22 32 792 792_CNP0275272 0.93519226006311 0.8953118446406898 InChI=1S/C13H16O4/c1-8(14)6-7-10-9-4-3-5-11(16-2)12(9)13(15)17-10/h3-5,8,10,14H,6-7H2,1-2H3 1256.0;808.0;1168.0;2396.0;808.0;696.0;1572.0;1156.0;1772.0;708.0;708.0;1324.0;348.0;1268.0;1672.0;1584.0;808.0;708.0;708.0;808.0;360.0 2 55.0178:[C]([C])[C][O];57.0702:[C][C][C][C];83.0491:[C]([C][C][C])[C][O];96.9945:[c]([c]O[C])C(=O)[O];101.0607:[C]([C][C]([C])[O])[C][O];107.0479:[c]1[c][c]c([c][c]1)O[C];109.0281:[C]([C])[C]1[c][c]C(=O)O1;111.0445:[C]([C][C][C])[C]O[C]=O;125.06:[C]([C])[C]1c([c])[c]C(=O)O1;135.0433:[c]1[c][c]c(c([c]1)[C]=O)O[C];145.0175:[c]1[c][c][c]c2c1[C]([C])OC2=O;153.0541:[C]([C][C]([C])[O])[C]1[c][c]C(=O)O1;163.0387:[c]1[c][c]c(c2c1[C]OC2=O)O[C];163.1102:[c]1[c][c][c][c]c1[C][C][C][C]([C])[O];181.0507:[C]([C][C][O])[C]1[c]c([c]O[C])C(=O)O1;181.1233:[c]([c][c][c]O[C])[c][C][C][C][C]([C])[O];191.1063:[c]1[c][c]c([c]c1[C][C][C][C]([C])[O])O[C];192.1093:[c]1[c][c]c([c]c1[C][C][C][C]([C])[O])O[C];209.1176:[c]1[c][c]c([c]c1[C]([C][C][C]([C])[O])[O])O[C];210.1229:[c]1[c][c]c([c]c1[C]([C][C][C]([C])[O])[O])O[C];219.1025:[c]1[c][c]c(c2c1[C]([C][C][C][C])OC2=O)O[C] 236.104858992 CNP0248091 C13H16O4 55.0178:[C3H5O-2H]+;57.0702:[C4H7+H]+H+;83.0491:[C5H8O-H]+;96.9945:[C4H3O3-2H]+;101.0607:[C5H10O2-H]+;107.0479:[C7H6O]+H+;109.0281:[C6H5O2]+;111.0445:[C6H8O2-H]+;125.06:[C7H6O2+2H]+H+;135.0433:[C8H6O2]+H+;145.0175:[C9H5O2]+;153.0541:[C8H10O3-H]+;163.0387:[C9H7O3]+;163.1102:[C11H12O+2H]+H+;181.0507:[C9H10O4-H]+;181.1233:[C11H16O2]+H+;191.1063:[C12H16O2-H]+;192.1093:[C12H16O2]+;209.1176:[C12H16O3]+H+;210.1229:[C12H16O3+H]+H+;219.1025:[C13H14O3]+H+ UHFFFAOYSA IMCPAQHSMNCJDT 555.0489143688055 55.0178_72.7;57.0702_67.5;83.0491_142.7;96.9945_55.8;101.0607_57.1;107.0479_55.8;109.0281_71.4;111.0445_519.0;125.06_142.7;135.0433_155.7;145.0175_53.2;153.0541_285.4;163.0387_119.4;163.1102_72.7;181.0507_64.9;181.1233_51.9;191.1063_389.2;192.1093_58.4;209.1176_999.0;210.1229_155.7;219.1025_68.8 21 32 792 792_CNP0248091 0.9274369501616051 0.8938012223942366 InChI=1S/C13H16O4/c1-12(2)5-8(14)11-7-4-10(15)17-13(7,3)16-9(11)6-12/h7H,4-6H2,1-3H3 1404.0;696.0;796.0;1256.0;1628.0;1551.0;1056.0;1668.0;1651.0;1668.0;1156.0;1516.0;696.0;1516.0;1451.0;796.0;696.0;1616.0;808.0;708.0;696.0;796.0;820.0 2 55.0178:[C][C][C]=O;57.0702:[C]([C])([C])[C];83.0491:[C]([C][C]([C])[C])=O;96.9945:[C]1[C]C(=O)O[C]1[O];101.0607:[C]([C][C]=O)[C]([C])[O];105.069:[C]1[C]C([C])([C])[C][C]=[C]1;107.0479:C1([C][C]([C])[C][C]=[C]1)=O;109.0281:[C]([C][C]=O)[C]C([C])=O;109.1007:[C]1[C]C([C])([C])[C][C]=[C]1;111.0445:C([C])(=O)O[C]([C])[C][C];125.06:C1([C][C]([C])[C]C(=[C]1)[O])=O;135.0433:[C]1([C]C(=O)O[C]1[C])[C]=[C][C];153.0541:[C]12[C]C(=O)OC1([C])OC([C])=[C]2;163.0387:[C]1([C]C(=O)O[C]1[C])C([C]=O)=[C][C];163.1102:[C]1[C]C([C])([C])[C]C2=C1[C][C]([C])O2;179.0228:[C]12[C]C(=O)OC1([C])OC([C])=C2[C]=O;181.0507:[C]12[C]C(=O)OC1([C])OC([C])=C2[C]=O;181.1233:[C]1([C]C(=O)O[C]1[C])[C]=[C][C][C]([C])[C];191.1063:[C]1([C])C=2C([C]C([C])([C])[C]C2O[C]1[C])=O;192.1093:[C]1([C])C=2C([C]C([C])([C])[C]C2O[C]1[C])=O;209.1176:[C]12[C]C(=O)OC1([C])OC([C]C([C])([C])[C])=[C]2;210.1229:[C]12[C]C(=O)OC1([C])OC([C]C([C])([C])[C])=[C]2;219.1025:[C]1([C]C(=O)O[C]1[C])C=2C([C]C([C])([C])[C][C]2)=O 236.104858992 CNP0367777 C13H16O4 55.0178:[C3H3O]+;57.0702:[C4H8]+H+;83.0491:[C5H8O-H]+;96.9945:[C4H3O3-2H]+;101.0607:[C5H6O2+2H]+H+;105.069:[C8H10-H]+;107.0479:[C7H7O]+;109.0281:[C6H5O2]+;109.1007:[C8H10+2H]+H+;111.0445:[C6H6O2]+H+;125.06:[C7H7O2+H]+H+;135.0433:[C8H8O2-H]+;153.0541:[C8H8O3]+H+;163.0387:[C9H8O3-H]+;163.1102:[C11H14O]+H+;179.0228:[C9H8O4-H]+;181.0507:[C9H8O4]+H+;181.1233:[C11H14O2+2H]+H+;191.1063:[C12H16O2-H]+;192.1093:[C12H16O2]+;209.1176:[C12H16O3]+H+;210.1229:[C12H16O3+H]+H+;219.1025:[C13H16O3-H]+ UHFFFAOYSA OHLRVNRTMOJUKQ 554.1124035397193 55.0178_72.7;57.0702_67.5;83.0491_142.7;96.9945_55.8;101.0607_57.1;105.069_90.8;107.0479_55.8;109.0281_71.4;109.1007_55.8;111.0445_519.0;125.06_142.7;135.0433_155.7;153.0541_285.4;163.0387_119.4;163.1102_72.7;179.0228_77.8;181.0507_64.9;181.1233_51.9;191.1063_389.2;192.1093_58.4;209.1176_999.0;210.1229_155.7;219.1025_68.8 23 32 792 792_CNP0367777 0.9229429105211293 0.88257609691085 InChI=1S/C13H16O4/c1-3-4-9-5-8-6-11(14)13(2,16)12(15)10(8)7-17-9/h3-5,11,14,16H,6-7H2,1-2H3 1044.0;708.0;1420.0;1256.0;1416.0;1144.0;1144.0;1392.0;1416.0;1144.0;1144.0;1244.0;808.0;1244.0;796.0;696.0;1056.0;1156.0;696.0;796.0;360.0 2 55.0178:[C](=[C])O[C];83.0491:[C]([C])=[C]C(=[C])[O];91.0542:[C]([C])=[C][C]=[C][C][C];101.0607:[C]([C])C([C])([C]=O)[O];105.069:[C]([C])=[C][C]=[C][C]=[C][C];107.0479:[C](=[C])C1=[C][C]=[C][C]O1;109.0281:[C]=1[C]=[C]O[C]C1[C]=O;111.0445:[C]([C])=[C]C([C]([C])[O])=O;119.0865:[C]([C])=[C][C]=[C]C([C])=[C][C];125.06:C=1([C]=[C]O[C][C]1)[C][C][O];135.0433:[C](=[C])C1=[C][C]=C([C]O1)[C]=O;145.0175:[C](=[C])C1=[C]C([C])=C([C]O1)[C]=O;153.0541:[C]=1[C][C](C([C])(C(C1[C])=O)[O])[O];163.0387:C=1([C]=[C]O[C]C1C([C]([C])[O])=O)[C];179.0228:C=12[C]=[C]O[C]C1C([C]([C]([C]2)[O])[O])=O;181.0507:C=12[C]=[C]O[C]C1C([C]([C]([C]2)[O])[O])=O;191.1063:[C]([C])=[C]C1=[C]C([C][C][C]([C])[O])=[C][C]O1;192.1093:[C]([C])=[C]C1=[C]C([C][C][C]([C])[O])=[C][C]O1;209.1176:[C]([C])=[C]C1=[C]C([C][C]([C]([C])[O])[O])=[C][C]O1;210.1229:[C]([C])=[C]C1=[C]C([C][C]([C]([C])[O])[O])=[C][C]O1;219.1025:[C]([C])=[C]C1=[C]C=2[C][C]C([C])(C(C2[C]O1)=O)[O] 236.104858992 CNP0294237 C13H16O4 55.0178:[C3H3O]+;83.0491:[C5H6O]+H+;91.0542:[C7H8-H]+;101.0607:[C5H6O2+2H]+H+;105.069:[C8H8]+H+;107.0479:[C7H5O+H]+H+;109.0281:[C6H3O2+H]+H+;111.0445:[C6H6O2]+H+;119.0865:[C9H10]+H+;125.06:[C7H7O2+H]+H+;135.0433:[C8H5O2+H]+H+;145.0175:[C9H7O2-2H]+;153.0541:[C8H10O3-H]+;163.0387:[C9H9O3-2H]+;179.0228:[C9H8O4-H]+;181.0507:[C9H8O4]+H+;191.1063:[C12H14O2]+H+;192.1093:[C12H14O2+H]+H+;209.1176:[C12H16O3]+H+;210.1229:[C12H16O3+H]+H+;219.1025:[C13H14O3]+H+ UHFFFAOYSA WSYJFMHOBOFVCJ 547.1533827800779 55.0178_72.7;83.0491_142.7;91.0542_155.7;101.0607_57.1;105.069_90.8;107.0479_55.8;109.0281_71.4;111.0445_519.0;119.0865_77.8;125.06_142.7;135.0433_155.7;145.0175_53.2;153.0541_285.4;163.0387_119.4;179.0228_77.8;181.0507_64.9;191.1063_389.2;192.1093_58.4;209.1176_999.0;210.1229_155.7;219.1025_68.8 21 32 792 792_CNP0294237 0.967119694416679 0.8798413516527633 InChI=1S/C13H16O4/c1-13(2)7-6-8-10(17-13)5-4-9(12(14)15)11(8)16-3/h4-5H,6-7H2,1-3H3,(H,14,15) 1256.0;708.0;1572.0;1684.0;2144.0;1256.0;1584.0;2044.0;1784.0;2044.0;1932.0;1056.0;1168.0;1572.0;808.0;1944.0;808.0;708.0;1324.0;348.0;448.0;1584.0;1684.0;360.0 2 55.0178:[C]([C])([C])[O];57.0702:[C]([C])([C])[C];83.0491:[C][C][c][c]O[C];96.9945:c([c])([c][O])C(=O)[O];105.069:[C]([C][c][c][c])[C]([C])[C];107.0479:[c]1[c][c]c([c][c]1)O[C];109.0281:[c][c]c([c]O[C])[C]=O;109.1007:[C]([C][c][c][c])[C]([C])[C];111.0445:[c][c]c([c]O[C])[C]=O;119.0865:[c]([c])[c][c][C][C][C]([C])[C];125.06:[C][C]c(c([c])[O])[c]O[C];135.0433:[c]1[c][c]c(c([C])c1[O])O[C];145.0175:[c]1[c]c(c(c([C])[c]1)O[C])[C]=O;153.0541:[c][c]c(c([c][C])O[C])C(=O)[O];163.0387:[c]1[c]c(c(c([C])[c]1)O[C])C(=O)[O];163.1102:[c]([c])[c]c([C][C][C]([C])[C])[c]O[C];179.0228:[c]1[c]c(c(c([C])c1[O])O[C])C(=O)[O];181.0507:[c]1[c]c(c(c([C])c1[O])O[C])C(=O)[O];181.1233:[c]([c])c1c([C][C]C([C])([C])O1)[c]O[C];191.1063:[c]1[c][c]c(c2[C][C]C([C])([C])Oc12)O[C];192.1093:[c]1[c][c]c(c2[C][C]C([C])([C])Oc12)O[C];209.1176:[c][c]c(c([c][C][C][C]([C])[C])O[C])C(=O)[O];210.1229:[c][c]c(c([c][C][C][C]([C])[C])O[C])C(=O)[O];219.1025:[c]1[c]c(c(c2[C][C]C([C])([C])Oc12)O[C])[C]=O 236.104858992 CNP0341820 C13H16O4 55.0178:[C3H5O-2H]+;57.0702:[C4H8]+H+;83.0491:[C5H7O]+;96.9945:[C4H2O3-H]+;105.069:[C8H11-2H]+;107.0479:[C7H4O+2H]+H+;109.0281:[C6H4O2]+H+;109.1007:[C8H11+H]+H+;111.0445:[C6H4O2+2H]+H+;119.0865:[C9H12-H]+;125.06:[C7H8O2]+H+;135.0433:[C8H6O2]+H+;145.0175:[C9H6O2-H]+;153.0541:[C8H8O3]+H+;163.0387:[C9H8O3-H]+;163.1102:[C11H15O]+;179.0228:[C9H8O4-H]+;181.0507:[C9H8O4]+H+;181.1233:[C11H15O2+H]+H+;191.1063:[C12H14O2]+H+;192.1093:[C12H14O2+H]+H+;209.1176:[C12H16O3]+H+;210.1229:[C12H16O3+H]+H+;219.1025:[C13H14O3]+H+ UHFFFAOYSA LJMFGBZVIQCIAV 545.4579764301425 55.0178_72.7;57.0702_67.5;83.0491_142.7;96.9945_55.8;105.069_90.8;107.0479_55.8;109.0281_71.4;109.1007_55.8;111.0445_519.0;119.0865_77.8;125.06_142.7;135.0433_155.7;145.0175_53.2;153.0541_285.4;163.0387_119.4;163.1102_72.7;179.0228_77.8;181.0507_64.9;181.1233_51.9;191.1063_389.2;192.1093_58.4;209.1176_999.0;210.1229_155.7;219.1025_68.8 24 32 792 792_CNP0341820 0.9484380946364666 0.878775847247709 InChI=1S/C13H16O4/c1-7(2)4-9-6-11(15)17-13-10(14)5-8(3)16-12(9)13/h5,7,9H,4,6H2,1-3H3 808.0;348.0;1408.0;708.0;1156.0;1056.0;1056.0;1056.0;1068.0;1451.0;348.0;448.0;1308.0;808.0;708.0;696.0;796.0;820.0 2 55.0178:c([C])([c])o;57.0702:[C]([C])([C])[C];96.9945:C([C])(=O)O[c]c=O;109.0281:c1([C])[c]c([c][c]o1)=O;111.0445:[C]1([C])[C]C(=O)O[c][c]1;135.0433:c1([C])[c]c([c]c([C][C])o1)=O;138.9909:[C]1[C]C(=O)Oc(c=O)c1o;153.0541:[C]([C])[C][C]1[C]C(=O)O[c]c1o;163.0387:[c]([C])[c]c(c1[c][C][C]C(=O)O1)=O;163.1102:[C]([C])([C])[C][C]c1[c][c][c]c([C])o1;179.0228:c1([C])[c]c(c2c([C][C]C(=O)O2)o1)=O;181.0507:c1([C])[c]c(c2c([C][C]C(=O)O2)o1)=O;181.1233:[C]([C])([C])[C][C]([C])[c]oc([C])[c]c=O;191.1063:[C]([C])([C])[C][C]([C])c1[c]c([c]c([C])o1)=O;192.1093:[C]([C])([C])[C][C]([C])c1[c]c([c]c([C])o1)=O;209.1176:[C]([C])([C])[C][C]1[C]C(=O)O[c]c1oc([C])[c];210.1229:[C]([C])([C])[C][C]1[C]C(=O)O[c]c1oc([C])[c];219.1025:[C]([C])([C])[C][C]1[C]C(=O)Oc(c([c][c][C])=O)[c]1 236.104858992 CNP0281307 C13H16O4 55.0178:[C3H4O-H]+;57.0702:[C4H9]+;96.9945:[C4H2O3-H]+;109.0281:[C6H4O2]+H+;111.0445:[C6H5O2+H]+H+;135.0433:[C8H7O2]+;138.9909:[C6H3O4]+;153.0541:[C8H9O3]+;163.0387:[C9H7O3]+;163.1102:[C11H14O]+H+;179.0228:[C9H7O4]+;181.0507:[C9H7O4+H]+H+;181.1233:[C11H16O2]+H+;191.1063:[C12H16O2-H]+;192.1093:[C12H16O2]+;209.1176:[C12H16O3]+H+;210.1229:[C12H16O3+H]+H+;219.1025:[C13H16O3-H]+ UHFFFAOYSA MXRDWGIUZQHQDS 544.79741657402 55.0178_72.7;57.0702_67.5;96.9945_55.8;109.0281_71.4;111.0445_519.0;135.0433_155.7;138.9909_68.8;153.0541_285.4;163.0387_119.4;163.1102_72.7;179.0228_77.8;181.0507_64.9;181.1233_51.9;191.1063_389.2;192.1093_58.4;209.1176_999.0;210.1229_155.7;219.1025_68.8 18 32 792 792_CNP0281307 0.912016800945341 0.8723011838230599 InChI=1S/C13H16O4/c1-4-5-10(14)12-8(2)6-9(13(15)16)7-11(12)17-3/h6-7H,4-5H2,1-3H3,(H,15,16) 796.0;1191.0;1224.0;1684.0;2167.0;1572.0;1324.0;2067.0;1224.0;1324.0;808.0;896.0;896.0;808.0;1967.0;696.0;896.0;1324.0;348.0;448.0;2067.0;2167.0;360.0 2 55.0178:[C]([C])[C]=O;57.0702:[C]([C])[C][C];83.0491:[C]([C])[C]C([c])=O;96.9945:[c]([c][c][O])C(=O)[O];105.069:[C]([C])[C][C][c]c([C])[c];107.0479:[c]([C])[c][c][c][c]O[C];109.0281:[c]([C])[c]c([c])C(=O)[O];109.1007:[C]([C])[C][C][c]c([C])[c];111.0445:[c]([C])[c]c([c])C(=O)[O];125.06:[C]([C])[C]C([c][c]O[C])=O;135.0433:c1([C])[c]c([c][c][c]1)C(=O)[O];145.0175:c1([C])[c][c][c]c(c1[C]=O)O[C];153.0541:[c]1[c]c([c]c([c]1)O[C])C(=O)[O];163.0387:c1([C])[c]c([c][c]c1[C]=O)C(=O)[O];163.1102:[C]([C])[C][C]c(c([C])[c])c([c])O[C];179.0228:[c]1[c]c([c]c(c1[C]=O)O[C])C(=O)[O];181.0507:[c]1[c]c([c]c(c1[C]=O)O[C])C(=O)[O];181.1233:[C]([C])[C]C(c(c([C])[c])c([c])O[C])=O;191.1063:[C]([C])[C]C(c1c([C])[c][c][c]c1O[C])=O;192.1093:[C]([C])[C]C(c1c([C])[c][c][c]c1O[C])=O;209.1176:[C]([C])[C][C]c([c][C])c([c][c]C(=O)[O])O[C];210.1229:[C]([C])[C][C]c([c][C])c([c][c]C(=O)[O])O[C];219.1025:[C]([C])[C]C(c1c([C])[c]c([c]c1O[C])[C]=O)=O 236.104858992 CNP0277805 C13H16O4 55.0178:[C3H4O-H]+;57.0702:[C4H7+H]+H+;83.0491:[C5H7O]+;96.9945:[C4H2O3-H]+;105.069:[C8H11-2H]+;107.0479:[C7H7O]+;109.0281:[C6H6O2-H]+;109.1007:[C8H11+H]+H+;111.0445:[C6H6O2]+H+;125.06:[C7H10O2-H]+;135.0433:[C8H5O2+H]+H+;145.0175:[C9H7O2-2H]+;153.0541:[C8H6O3+2H]+H+;163.0387:[C9H5O3+H]+H+;163.1102:[C11H15O]+;179.0228:[C9H6O4]+H+;181.0507:[C9H6O4+2H]+H+;181.1233:[C11H15O2+H]+H+;191.1063:[C12H14O2]+H+;192.1093:[C12H14O2+H]+H+;209.1176:[C12H15O3+H]+H+;210.1229:[C12H15O3+2H]+H+;219.1025:[C13H14O3]+H+ UHFFFAOYSA ZKCUSCDHGAMOSP 540.7834465519913 55.0178_72.7;57.0702_67.5;83.0491_142.7;96.9945_55.8;105.069_90.8;107.0479_55.8;109.0281_71.4;109.1007_55.8;111.0445_519.0;125.06_142.7;135.0433_155.7;145.0175_53.2;153.0541_285.4;163.0387_119.4;163.1102_72.7;179.0228_77.8;181.0507_64.9;181.1233_51.9;191.1063_389.2;192.1093_58.4;209.1176_999.0;210.1229_155.7;219.1025_68.8 23 32 792 792_CNP0277805 0.9393356455527451 0.8698473292989419 InChI=1S/C13H16O4/c1-2-3-8-17-13(16)7-5-10-4-6-11(14)12(15)9-10/h4-7,9,14-15H,2-3,8H2,1H3 708.0;360.0;1291.0;348.0;1172.0;348.0;448.0;1572.0;348.0;820.0;1572.0;360.0;1967.0;360.0;460.0;2167.0;1684.0;1784.0;1324.0;2167.0;360.0 2 55.0178:[C](=[C])[C]=O;57.0702:[C]([C])[C][C];83.0491:[C]([C])[C][C]O[C];101.0607:[C]([C])[C][C]O[C]=O;107.0479:[c]1[c]c([C])[c]c([c]1)[O];109.0281:[c]1[c][c][c]c(c1[O])[O];111.0445:[c]1[c][c][c]c(c1[O])[O];125.06:[C]([C])[C]OC([C]=[C][c])=O;135.0433:[c]1[c]c([C]=[C])[c]c(c1[O])[O];145.0175:[c]1[c]c([C]=[C][C]=O)[c]c([c]1)[O];153.0541:[C](=[C][c][c][c][O])C(=O)O[C][C];163.0387:[c]1[c]c([C]=[C][C]=O)[c]c(c1[O])[O];163.1102:[C]([C])[C][C]O[C][C]=[C]c([c][c])[c];179.0228:[c]1[c]c([C]=[C]C(=O)[O])[c]c(c1[O])[O];181.0507:[c]1[c]c([C]=[C]C(=O)[O])[c]c(c1[O])[O];181.1233:[C]([C])[C][C]O[C][C]=[C]c([c])[c][c][O];191.1063:[C]([C])[C][C]OC([C]=[C]c([c][c])[c][c])=O;192.1093:[C]([C])[C][C]OC([C]=[C]c([c][c])[c][c])=O;209.1176:[C]([C])[C][C]OC([C]=[C]c([c][c])[c][c][O])=O;210.1229:[C]([C])[C][C]O[C][C]=[C][c][c]c(c([c])[O])[O];219.1025:[C]([C])[C][C]OC([C]=[C]c1[c][c][c]c([c]1)[O])=O 236.104858992 CNP0196574 C13H16O4 55.0178:[C3H2O]+H+;57.0702:[C4H9]+;83.0491:[C5H9O-2H]+;101.0607:[C5H9O2]+;107.0479:[C7H4O+2H]+H+;109.0281:[C6H5O2]+;111.0445:[C6H5O2+H]+H+;125.06:[C7H8O2]+H+;135.0433:[C8H7O2]+;145.0175:[C9H6O2-H]+;153.0541:[C8H8O3]+H+;163.0387:[C9H7O3]+;163.1102:[C11H14O]+H+;179.0228:[C9H7O4]+;181.0507:[C9H7O4+H]+H+;181.1233:[C11H14O2+2H]+H+;191.1063:[C12H13O2+H]+H+;192.1093:[C12H13O2+2H]+H+;209.1176:[C12H15O3+H]+H+;210.1229:[C12H15O3+2H]+H+;219.1025:[C13H14O3]+H+ UHFFFAOYSA DBBCBZIFZYILRL 539.2621785180838 55.0178_72.7;57.0702_67.5;83.0491_142.7;101.0607_57.1;107.0479_55.8;109.0281_71.4;111.0445_519.0;125.06_142.7;135.0433_155.7;145.0175_53.2;153.0541_285.4;163.0387_119.4;163.1102_72.7;179.0228_77.8;181.0507_64.9;181.1233_51.9;191.1063_389.2;192.1093_58.4;209.1176_999.0;210.1229_155.7;219.1025_68.8 21 32 792 792_CNP0196574 0.9124177618809619 0.8657273274705141 InChI=1S/C13H16O4/c14-11-8-10(17-13(16)12(11)15)7-6-9-4-2-1-3-5-9/h1-5,10-12,14-15H,6-8H2 1056.0;1156.0;1256.0;348.0;1056.0;348.0;2032.0;2020.0;2132.0;1920.0;708.0;1920.0;2020.0;1168.0;1584.0;708.0;2120.0;2032.0;808.0;708.0;708.0;808.0;360.0 2 55.0178:[C]([C])[C][O];57.0702:[C]([C])[C][C];83.0491:[C]([C])[C][C][C][O];91.0542:[c]1[c][c][c]c([c]1)[C];101.0607:[C]([C])[C][C]([C][O])[O];105.069:[c]1[c][c][c]c([c]1)[C][C];107.0479:[c]([c])c([c])[C][C][C][O];109.0281:[C]([C][c][c])[C]O[C]=O;109.1007:[c]([c])c([c])[C][C][C][C];111.0445:[C]([C][c][c])[C]O[C]=O;119.0865:[c]1[c][c][c]c([c]1)[C][C][C];125.06:[C]([C][c][c])[C]([C])O[C]=O;135.0433:[c]([c])c([c])[C][C][C]O[C]=O;145.1023:[c]1[c][c][c]c([c]1)[C][C][C][C][C];153.0541:[C]([C][c])[C]1[C][C][C](C(=O)O1)[O];163.1102:[c]1[c][c][c]c([c]1)[C][C][C][C][C][O];181.0507:[c]([c])[c][C][C][C]OC([C]([C][O])[O])=O;181.1233:[c]([c])c([c][c])[C][C][C][C][C]([C][O])[O];191.1063:[c]1[c][c][c]c([c]1)[C][C][C][C][C]([C][O])[O];192.1093:[c]1[c][c][c]c([c]1)[C][C][C][C][C]([C][O])[O];209.1176:[c]1[c][c][c]c([c]1)[C][C][C]([C][C]([C][O])[O])[O];210.1229:[c]1[c][c][c]c([c]1)[C][C][C]([C][C]([C][O])[O])[O];219.1025:[c]1[c][c][c]c([c]1)[C][C][C]2[C][C][C](C(=O)O2)[O] 236.104858992 CNP0165552 C13H16O4 55.0178:[C3H3O]+;57.0702:[C4H7+H]+H+;83.0491:[C5H9O-2H]+;91.0542:[C7H7]+;101.0607:[C5H9O2]+;105.069:[C8H9]+;107.0479:[C7H8O-H]+;109.0281:[C6H6O2-H]+;109.1007:[C8H10+2H]+H+;111.0445:[C6H6O2]+H+;119.0865:[C9H10]+H+;125.06:[C7H8O2]+H+;135.0433:[C8H8O2-H]+;145.1023:[C11H11+H]+H+;153.0541:[C8H9O3]+;163.1102:[C11H14O]+H+;181.0507:[C9H11O4-2H]+;181.1233:[C11H15O2+H]+H+;191.1063:[C12H16O2-H]+;192.1093:[C12H16O2]+;209.1176:[C12H16O3]+H+;210.1229:[C12H16O3+H]+H+;219.1025:[C13H14O3]+H+ UHFFFAOYSA JOLFMBNXTZRJJJ 536.7079818370557 55.0178_72.7;57.0702_67.5;83.0491_142.7;91.0542_155.7;101.0607_57.1;105.069_90.8;107.0479_55.8;109.0281_71.4;109.1007_55.8;111.0445_519.0;119.0865_77.8;125.06_142.7;135.0433_155.7;145.1023_54.5;153.0541_285.4;163.1102_72.7;181.0507_64.9;181.1233_51.9;191.1063_389.2;192.1093_58.4;209.1176_999.0;210.1229_155.7;219.1025_68.8 23 32 792 792_CNP0165552 0.9111938045250134 0.8596627501359672 InChI=1S/C13H16O4/c1-4-16-12-7-10(8-14)5-6-11(12)17-13(15)9(2)3/h5-9H,4H2,1-3H3 808.0;1203.0;1572.0;1324.0;920.0;1572.0;1224.0;1224.0;708.0;908.0;796.0;696.0;896.0;2067.0;1091.0;1091.0;448.0;2167.0;843.0 2 55.0178:[C]([C])[C]=O;57.0702:[C]([C])([C])[C];83.0491:[C]([C])O[c][c][c];101.0607:[C]([C])([C])C(=O)O[c];107.0479:[c]1[c]c([c][c][c]1)[C]=O;109.0281:c([c])([c][c]O[C])[C]=O;111.0445:[C]([C])O[c][c][c][C]=O;125.06:[C]([C])O[c][c]c([c])[C]=O;135.0433:[c]1[c]c([c]c([c]1)O[C])[C]=O;153.0541:[c]1[c]c([c]c(c1[O])O[C])[C]=O;163.0387:[C]([C])Oc1[c][c][c][c]c1O[C]=O;179.0228:[c]1[c]c([c]c(c1O[C]=O)O[C])[C]=O;181.0507:[c]1[c]c([c]c(c1O[C]=O)O[C])[C]=O;181.1233:[C]([C])Oc([c])c([c][c])O[C][C]([C])[C];191.1063:[C]([C])Oc1[c][c][c][c]c1O[C][C]([C])[C];192.1093:[C]([C])Oc1[c][c][c][c]c1O[C][C]([C])[C];209.1176:[C]([C])Oc1[c][c][c][c]c1OC([C]([C])[C])=O;210.1229:[C]([C])Oc([c][c][C])c([c])OC([C]([C])[C])=O;219.1025:[C]([C])Oc1[c]c([c][c]c1OC([C]([C])[C])=O)[C] 236.104858992 CNP0125632 C13H16O4 55.0178:[C3H4O-H]+;57.0702:[C4H7+H]+H+;83.0491:[C5H6O]+H+;101.0607:[C5H7O2+H]+H+;107.0479:[C7H4O+2H]+H+;109.0281:[C6H5O2]+;111.0445:[C6H7O2]+;125.06:[C7H8O2]+H+;135.0433:[C8H6O2]+H+;153.0541:[C8H6O3+2H]+H+;163.0387:[C9H8O3-H]+;179.0228:[C9H6O4]+H+;181.0507:[C9H6O4+2H]+H+;181.1233:[C11H15O2+H]+H+;191.1063:[C12H15O2]+;192.1093:[C12H15O2]+H+;209.1176:[C12H15O3+H]+H+;210.1229:[C12H15O3+2H]+H+;219.1025:[C13H16O3-H]+ UHFFFAOYSA BTCQMCOBMIXUCG 532.9482448406164 55.0178_72.7;57.0702_67.5;83.0491_142.7;101.0607_57.1;107.0479_55.8;109.0281_71.4;111.0445_519.0;125.06_142.7;135.0433_155.7;153.0541_285.4;163.0387_119.4;179.0228_77.8;181.0507_64.9;181.1233_51.9;191.1063_389.2;192.1093_58.4;209.1176_999.0;210.1229_155.7;219.1025_68.8 19 32 792 792_CNP0125632 0.9149811775291685 0.8519984378201089 InChI=1S/C13H16O4/c1-9(2)7-8-17-13(16)11-6-4-3-5-10(11)12(14)15/h3-6,9H,7-8H2,1-2H3,(H,14,15) 1684.0;348.0;2167.0;1584.0;696.0;908.0;1224.0;1324.0;1572.0;796.0;1584.0;896.0;808.0;1967.0;348.0;448.0;1324.0;348.0;448.0;2067.0;2167.0;360.0 2 55.0178:[c]([c])[C]=O;57.0702:[C]([C])([C])[C];83.0491:[c][c][c][c][C][O];96.9945:[c]([c]C(=O)[O])[C]=O;101.0607:[C]([C][C][C])O[C]=O;107.0479:[c]1[c][c][c]c([c]1)[C]=O;109.0281:[c]([c][c][c]C(=O)[O])[c];111.0445:[c]([c][c][c]C(=O)[O])[c];125.06:[C]([C][C][C])OC([c][c])=O;135.0433:[c]1[c][c][c]c([c]1)C(=O)O[C];138.9909:[c]([c])c([c]C(=O)[O])C(=O)[O];145.0175:[c]1[c][c][c]c([c]1)C(=O)O[C][C];163.0387:[c]1[c][c]c(c([c]1)C(=O)O[C])[C]=O;163.1102:[c]([c][c])[c][c][C]O[C][C][C]([C])[C];179.0228:[c]1[c][c]c(c([c]1)C(=O)O[C])C(=O)[O];181.0507:[c]1[c][c]c(c([c]1)C(=O)O[C])C(=O)[O];181.1233:[c]([c][c])[c][c]C(=O)O[C][C][C]([C])[C];191.1063:[c]1[c][c][c]c([c]1)C(=O)O[C][C][C]([C])[C];192.1093:[c]1[c][c][c]c([c]1)C(=O)O[C][C][C]([C])[C];209.1176:[c]([c])c(c([c])[C][O])C(=O)O[C][C][C]([C])[C];210.1229:[c]([c])c(c([c])[C][O])C(=O)O[C][C][C]([C])[C];219.1025:[c]1[c][c]c(c([c]1)C(=O)O[C][C][C]([C])[C])[C]=O 236.104858992 CNP0017352 C13H16O4 55.0178:[C3HO+H]+H+;57.0702:[C4H9]+;83.0491:[C5H4O+2H]+H+;96.9945:[C4HO3]+;101.0607:[C5H8O2]+H+;107.0479:[C7H4O+2H]+H+;109.0281:[C6H5O2]+;111.0445:[C6H5O2+H]+H+;125.06:[C7H9O2]+;135.0433:[C8H5O2+H]+H+;138.9909:[C6H3O4]+;145.0175:[C9H7O2-2H]+;163.0387:[C9H5O3+H]+H+;163.1102:[C11H15O]+;179.0228:[C9H7O4]+;181.0507:[C9H7O4+H]+H+;181.1233:[C11H15O2+H]+H+;191.1063:[C12H14O2]+H+;192.1093:[C12H14O2+H]+H+;209.1176:[C12H15O3+H]+H+;210.1229:[C12H15O3+2H]+H+;219.1025:[C13H14O3]+H+ UHFFFAOYSA BTUUJXBKBIRHPP 528.1967515416443 55.0178_72.7;57.0702_67.5;83.0491_142.7;96.9945_55.8;101.0607_57.1;107.0479_55.8;109.0281_71.4;111.0445_519.0;125.06_142.7;135.0433_155.7;138.9909_68.8;145.0175_53.2;163.0387_119.4;163.1102_72.7;179.0228_77.8;181.0507_64.9;181.1233_51.9;191.1063_389.2;192.1093_58.4;209.1176_999.0;210.1229_155.7;219.1025_68.8 22 32 792 792_CNP0017352 0.8814928517862128 0.8519984378201089 InChI=1S/C13H16O4/c1-2-3-6-9-17-13(16)11-8-5-4-7-10(11)12(14)15/h4-5,7-8H,2-3,6,9H2,1H3,(H,14,15) 1684.0;348.0;2167.0;1584.0;696.0;908.0;1224.0;1324.0;1572.0;796.0;1584.0;896.0;808.0;1967.0;348.0;448.0;1324.0;348.0;448.0;2067.0;2167.0;360.0 2 55.0178:[c]([c])[C]=O;57.0702:[C]([C])[C][C];83.0491:[c][c][c][c][C][O];96.9945:[c]([c]C(=O)[O])[C]=O;101.0607:[C]([C])[C][C]O[C]=O;107.0479:[c]1[c][c][c]c([c]1)[C]=O;109.0281:[c]([c][c][c]C(=O)[O])[c];111.0445:[c]([c][c][c]C(=O)[O])[c];125.06:[C]([C])[C][C]OC([c][c])=O;135.0433:[c]1[c][c][c]c([c]1)C(=O)O[C];138.9909:[c]([c])c([c]C(=O)[O])C(=O)[O];145.0175:[c]1[c][c][c]c([c]1)C(=O)O[C][C];163.0387:[c]1[c][c]c(c([c]1)C(=O)O[C])[C]=O;163.1102:[C]([C])[C][C][C]O[C][c][c][c][c][c];179.0228:[c]1[c][c]c(c([c]1)C(=O)O[C])C(=O)[O];181.0507:[c]1[c][c]c(c([c]1)C(=O)O[C])C(=O)[O];181.1233:[C]([C])[C][C][C]OC([c][c][c][c][c])=O;191.1063:[C]([C])[C][C][C]OC(c1[c][c][c][c][c]1)=O;192.1093:[C]([C])[C][C][C]OC(c1[c][c][c][c][c]1)=O;209.1176:[C]([C])[C][C][C]OC(c([c][c])c([c])[C][O])=O;210.1229:[C]([C])[C][C][C]OC(c([c][c])c([c])[C][O])=O;219.1025:[C]([C])[C][C][C]OC(c1[c][c][c][c]c1[C]=O)=O 236.104858992 CNP0081931 C13H16O4 55.0178:[C3HO+H]+H+;57.0702:[C4H9]+;83.0491:[C5H4O+2H]+H+;96.9945:[C4HO3]+;101.0607:[C5H8O2]+H+;107.0479:[C7H4O+2H]+H+;109.0281:[C6H5O2]+;111.0445:[C6H5O2+H]+H+;125.06:[C7H9O2]+;135.0433:[C8H5O2+H]+H+;138.9909:[C6H3O4]+;145.0175:[C9H7O2-2H]+;163.0387:[C9H5O3+H]+H+;163.1102:[C11H15O]+;179.0228:[C9H7O4]+;181.0507:[C9H7O4+H]+H+;181.1233:[C11H15O2+H]+H+;191.1063:[C12H14O2]+H+;192.1093:[C12H14O2+H]+H+;209.1176:[C12H15O3+H]+H+;210.1229:[C12H15O3+2H]+H+;219.1025:[C13H14O3]+H+ UHFFFAOYSA FPGPRAKRYDSZAW 528.1967515416443 55.0178_72.7;57.0702_67.5;83.0491_142.7;96.9945_55.8;101.0607_57.1;107.0479_55.8;109.0281_71.4;111.0445_519.0;125.06_142.7;135.0433_155.7;138.9909_68.8;145.0175_53.2;163.0387_119.4;163.1102_72.7;179.0228_77.8;181.0507_64.9;181.1233_51.9;191.1063_389.2;192.1093_58.4;209.1176_999.0;210.1229_155.7;219.1025_68.8 22 32 792 792_CNP0081931 0.8836215883070556 0.8501279549971599 InChI=1S/C13H16O4/c1-8-6-10(13(15)16)7-12(17-3)11(8)5-4-9(2)14/h4-7,9,14H,1-3H3,(H,15,16) 796.0;1224.0;1684.0;1684.0;1584.0;1572.0;1324.0;1224.0;1324.0;808.0;908.0;896.0;960.0;1684.0;1772.0;1572.0;1324.0;348.0;448.0;2067.0;2167.0;360.0 2 55.0178:[C]=[C][C][O];83.0491:[C](=[C][C]([C])[O])[c];91.0542:[C](=[C][C][C])[c][c][C];96.9945:[c]([c][c][O])C(=O)[O];105.069:[C](=[C][C][C])[c]c([C])[c];107.0479:[c]([C])[c][c][c][c]O[C];109.0281:[c]([C])[c]c([c])C(=O)[O];111.0445:[c]([C])[c]c([c])C(=O)[O];125.06:[C](=[C][C]([C])[O])[c][c]O[C];135.0433:c1([C])[c]c([c][c][c]1)C(=O)[O];145.0175:c1([C])[c]c([c]c([c]1)O[C])[C]=O;153.0541:[c]1[c]c([c]c([c]1)O[C])C(=O)[O];163.0387:[c]1[c]c([c]c(c1[C])O[C])C(=O)[O];163.1102:[C](=[C][C][C])c(c([C])[c])c([c])O[C];179.0228:[C](=[C][C][O])[c]c([c][c]C(=O)[O])O[C];181.0507:[C](=[C][C][O])[c]c([c][c]C(=O)[O])O[C];181.1233:[C](=[C][C]([C])[O])c(c([C])[c])c([c])O[C];191.1063:[C](=[C][C]([C])[O])c1c([C])[c][c][c]c1O[C];192.1093:[C](=[C][C]([C])[O])c1c([C])[c][c][c]c1O[C];209.1176:[C](=[C][C]([C])[O])c([c][C])c([c][c][C][O])O[C];210.1229:[C](=[C][C]([C])[O])c([c][C])c([c][c][C][O])O[C];219.1025:[C](=[C][C][C])c1c([C])[c]c([c]c1O[C])C(=O)[O] 236.104858992 CNP0272803 C13H16O4 55.0178:[C3H4O-H]+;83.0491:[C5H7O]+;91.0542:[C7H8-H]+;96.9945:[C4H2O3-H]+;105.069:[C8H9]+;107.0479:[C7H7O]+;109.0281:[C6H6O2-H]+;111.0445:[C6H6O2]+H+;125.06:[C7H10O2-H]+;135.0433:[C8H5O2+H]+H+;145.0175:[C9H7O2-2H]+;153.0541:[C8H6O3+2H]+H+;163.0387:[C9H7O3]+;163.1102:[C11H13O+H]+H+;179.0228:[C9H9O4-2H]+;181.0507:[C9H9O4]+;181.1233:[C11H15O2+H]+H+;191.1063:[C12H14O2]+H+;192.1093:[C12H14O2+H]+H+;209.1176:[C12H15O3+H]+H+;210.1229:[C12H15O3+2H]+H+;219.1025:[C13H14O3]+H+ UHFFFAOYSA WXRCGZDELRTFHW 527.037145012994 55.0178_72.7;83.0491_142.7;91.0542_155.7;96.9945_55.8;105.069_90.8;107.0479_55.8;109.0281_71.4;111.0445_519.0;125.06_142.7;135.0433_155.7;145.0175_53.2;153.0541_285.4;163.0387_119.4;163.1102_72.7;179.0228_77.8;181.0507_64.9;181.1233_51.9;191.1063_389.2;192.1093_58.4;209.1176_999.0;210.1229_155.7;219.1025_68.8 22 32 792 792_CNP0272803 0.9063181380170252 0.8457629991609925 InChI=1S/C13H16O4/c1-13(2,15)11-6-9-4-8(7-14)5-10(16-3)12(9)17-11/h4-5,7,11,15H,6H2,1-3H3 1224.0;1268.0;1168.0;808.0;1156.0;1324.0;1224.0;1324.0;708.0;708.0;1672.0;708.0;2044.0;808.0;908.0;448.0;1684.0;360.0 2 55.0178:[c]([c])[C]=O;57.0702:[C]([C])([C])[C];83.0491:[C]([C])([C]([C])[C])[O];101.0607:[C]([C])(C([C])([C])[O])[O];107.0479:[c]1[c][c][c]c([c]1)O[C];109.0281:c([c])([c][c]O[C])[C]=O;111.0445:c([c])([c][c]O[C])[C]=O;125.06:[c]1[C][C](C([C])([C])[O])O[c]1;135.0433:c1([c][c][c]c([c]1)O[C])[C]=O;145.0175:c1([c]c2[C][C]Oc2[c][c]1)[C]=O;153.0541:[c]1[C][C]([C]([C])[O])Oc1[c]O[C];163.0387:c1([c]c2[C][C]Oc2c([c]1)[O])[C]=O;181.1233:c([c])([C][C]C([C])([C])[O])[c]c([c])O[C];191.1063:[c]1[c]c2[C][C]([C]([C])[C])Oc2c([c]1)O[C];192.1093:[c]1[c]c2[C][C]([C]([C])[C])Oc2c([c]1)O[C];209.1176:[c]1[c]c2[C][C](C([C])([C])[O])Oc2c([c]1)O[C];210.1229:c([c][c][C][C]C([C])([C])[O])([c][c]O[C])[C]=O;219.1025:c1([c]c2[C][C]([C]([C])[C])Oc2c([c]1)O[C])[C]=O 236.104858992 CNP0243900 C13H16O4 55.0178:[C3H2O]+H+;57.0702:[C4H6+2H]+H+;83.0491:[C5H8O-H]+;101.0607:[C5H10O2-H]+;107.0479:[C7H5O+H]+H+;109.0281:[C6H6O2-H]+;111.0445:[C6H6O2]+H+;125.06:[C7H10O2-H]+;135.0433:[C8H6O2]+H+;145.0175:[C9H5O2]+;153.0541:[C8H10O3-H]+;163.0387:[C9H6O3]+H+;181.1233:[C11H15O2+H]+H+;191.1063:[C12H13O2+H]+H+;192.1093:[C12H13O2+2H]+H+;209.1176:[C12H15O3+H]+H+;210.1229:[C12H16O3+H]+H+;219.1025:[C13H14O3]+H+ UHFFFAOYSA SIJUHIXUUWXJHW 524.3310890028617 55.0178_72.7;57.0702_67.5;83.0491_142.7;101.0607_57.1;107.0479_55.8;109.0281_71.4;111.0445_519.0;125.06_142.7;135.0433_155.7;145.0175_53.2;153.0541_285.4;163.0387_119.4;181.1233_51.9;191.1063_389.2;192.1093_58.4;209.1176_999.0;210.1229_155.7;219.1025_68.8 18 32 792 792_CNP0243900 0.9185682640158461 0.844358832097236 InChI=1S/C13H16O4/c1-8(2)4-5-9-6-10(13(16)17-3)7-11(14)12(9)15/h4,6-7,14-15H,5H2,1-3H3 1572.0;448.0;1936.0;1684.0;1684.0;1584.0;1672.0;696.0;1772.0;896.0;1572.0;896.0;960.0;1684.0;1191.0;708.0;1967.0;972.0;348.0;2167.0;1303.0;1784.0;1324.0;2167.0;360.0 2 55.0178:[c]([C])[c][O];57.0702:C([C])([C])=[C];83.0491:[C]([C])c([c])[c][O];91.0542:[C]([C]=C([C])[C])[c][c];96.9945:[c]([c][c][O])C(=O)[O];105.069:[C]([C]=C([C])[C])c([c])[c];107.0479:[C]([C]=[C][C])c([c])[c][O];109.0281:[c]1[c][c][c]c(c1[O])[O];109.1007:[C]([C]=C([C])[C])[c][c][c];111.0445:[c]1[c][c][c]c(c1[O])[O];119.0865:[C]([C]=C([C])[C])[c][c][c][c];125.06:c1([C])[c][c][c]c(c1[O])[O];135.0433:[C]([C])c1[c][c][c]c(c1[O])[O];138.9909:c([c])([c]c([c][O])[O])C(=O)[O];153.0541:[c]1[c]c([c]c(c1[O])[O])[C]O[C];163.0387:c1([C])[c]c([c][c]c1[O])C(=O)O[C];163.1102:[C]([C]=C([C])[C])[c][c]c([c])[C]O[C];179.0228:[C]([C])c1[c]c([c]c(c1[O])[O])C(=O)[O];181.0507:c1([C])[c]c([c]c(c1[O])[O])C(=O)O[C];181.1233:[C]([C]=C([C])[C])c([c][c][C]O[C])[c][O];191.1063:[C]([C]=C([C])[C])c1[c]c([c]c(c1[O])[O])[C];192.1093:[C]([C]=C([C])[C])c([c]c([c])C(=O)O[C])[c];209.1176:[C]([C]=C([C])[C])c([c]c([c])C(=O)O[C])[c][O];210.1229:[C]([C]=C([C])[C])[c]c(c([c][c][C]O[C])[O])[O];219.1025:[C]([C]=C([C])[C])c1[c]c([c][c]c1[O])C(=O)O[C] 236.104858992 CNP0232674 C13H16O4 55.0178:[C3H3O]+;57.0702:[C4H7+H]+H+;83.0491:[C5H5O+H]+H+;91.0542:[C7H8-H]+;96.9945:[C4H2O3-H]+;105.069:[C8H9]+;107.0479:[C7H8O-H]+;109.0281:[C6H4O2]+H+;109.1007:[C8H10+2H]+H+;111.0445:[C6H4O2+2H]+H+;119.0865:[C9H11]+;125.06:[C7H6O2+2H]+H+;135.0433:[C8H7O2]+;138.9909:[C6H4O4-H]+;153.0541:[C8H7O3+H]+H+;163.0387:[C9H7O3]+;163.1102:[C11H14O]+H+;179.0228:[C9H7O4]+;181.0507:[C9H9O4]+;181.1233:[C11H14O2+2H]+H+;191.1063:[C12H12O2+2H]+H+;192.1093:[C12H13O2+2H]+H+;209.1176:[C12H15O3+H]+H+;210.1229:[C12H15O3+2H]+H+;219.1025:[C13H14O3]+H+ UHFFFAOYSA ZVMALUVLYJRPEZ 523.4605751042734 55.0178_72.7;57.0702_67.5;83.0491_142.7;91.0542_155.7;96.9945_55.8;105.069_90.8;107.0479_55.8;109.0281_71.4;109.1007_55.8;111.0445_519.0;119.0865_77.8;125.06_142.7;135.0433_155.7;138.9909_68.8;153.0541_285.4;163.0387_119.4;163.1102_72.7;179.0228_77.8;181.0507_64.9;181.1233_51.9;191.1063_389.2;192.1093_58.4;209.1176_999.0;210.1229_155.7;219.1025_68.8 25 32 792 792_CNP0232674 0.8977270032104261 0.8422158202539608 InChI=1S/C13H16O4/c1-4-8-9(14)6-11(16-3)12-10(15)5-7(2)17-13(8)12/h6-7,14H,4-5H2,1-3H3 1056.0;1651.0;1224.0;2396.0;1684.0;1324.0;1224.0;1324.0;1056.0;1168.0;1156.0;1056.0;1056.0;1156.0;2020.0;1056.0;1156.0;696.0;796.0;360.0 2 55.0178:[C][C][C]=O;57.0702:[C]([C])[C][C];83.0491:[C]([C])[c]c([c])[O];101.0607:[C]([C])c([c][O])[c][O];107.0479:[C]([C])[c][c][c][c]O[C];109.0281:[C]1([C])[C]C([c][c]O1)=O;111.0445:[C]1([C])[C]C([c][c]O1)=O;125.06:[C]([C])[c]c([c][c]O[C])[O];135.0433:c1([C])c([c]c([c][c]1)O[C])[O];145.0175:[C]([C])c1c([c][c]c([C]=O)[c]1)[O];153.0541:c1([C])c([c]c([c]c1[O])O[C])[O];163.0387:c1([C])c([c]c(c([C]=O)[c]1)O[C])[O];179.0228:c1([C])c([c]c(c([C]=O)c1[O])O[C])[O];181.0507:c1([C])c([c]c(c([C]=O)c1[O])O[C])[O];181.1233:[C]([C])[c]c([c]c([c])O[C])O[C]([C])[C];191.1063:[C]([C])c1[c][c]c([c]c1O[C]([C])[C])O[C];192.1093:[C]([C])c1[c][c]c([c]c1O[C]([C])[C])O[C];209.1176:[C]([C])c1c([c]c([c]c1O[C]([C])[C])O[C])[O];210.1229:[C]([C])c1c([c]c([c]c1O[C]([C])[C])O[C])[O];219.1025:[C]([C])c1[c][c]c(c2C([C][C]([C])Oc12)=O)O[C] 236.104858992 CNP0315367 C13H16O4 55.0178:[C3H3O]+;57.0702:[C4H6+2H]+H+;83.0491:[C5H7O]+;101.0607:[C5H6O2+2H]+H+;107.0479:[C7H8O-H]+;109.0281:[C6H6O2-H]+;111.0445:[C6H6O2]+H+;125.06:[C7H10O2-H]+;135.0433:[C8H7O2]+;145.0175:[C9H6O2-H]+;153.0541:[C8H7O3+H]+H+;163.0387:[C9H7O3]+;179.0228:[C9H7O4]+;181.0507:[C9H7O4+H]+H+;181.1233:[C11H15O2+H]+H+;191.1063:[C12H14O2]+H+;192.1093:[C12H14O2+H]+H+;209.1176:[C12H16O3]+H+;210.1229:[C12H16O3+H]+H+;219.1025:[C13H14O3]+H+ UHFFFAOYSA BPIMOIWHAHUBPJ 522.1320141071085 55.0178_72.7;57.0702_67.5;83.0491_142.7;101.0607_57.1;107.0479_55.8;109.0281_71.4;111.0445_519.0;125.06_142.7;135.0433_155.7;145.0175_53.2;153.0541_285.4;163.0387_119.4;179.0228_77.8;181.0507_64.9;181.1233_51.9;191.1063_389.2;192.1093_58.4;209.1176_999.0;210.1229_155.7;219.1025_68.8 20 32 792 792_CNP0315367 0.9230543795445308 0.8420856235184296 InChI=1S/C13H16O4/c1-3-7-11(17-2)6-8-9(14)4-5-10(15)12(8)13(7)16/h6,9,14,16H,3-5H2,1-2H3 796.0;1324.0;1772.0;1684.0;1324.0;1224.0;1324.0;1044.0;1056.0;1144.0;1044.0;1044.0;1144.0;2020.0;1056.0;1156.0;696.0;796.0;360.0 2 55.0178:[C]([C])[C]=O;83.0491:[C]([C])[c][c]O[C];101.0607:c([C])([c]O[C])[c][O];107.0479:[C]([C])c(c([c])O[C])[c];109.0281:[C]1[C][C]([c][c]C1=O)[O];111.0445:[C]1[C][C]([c][c]C1=O)[O];125.06:[C]([C])c(c([c])O[C])[c][O];135.0433:c1([C])c([c][c][c]c1[O])O[C];145.0175:[C]([C])c1[c][c][c]c([C]=O)c1[O];153.0541:c1([c]c([c]c([c]1)[O])O[C])[C][O];163.0387:c1([C])c([c][c]c([C]=O)c1[O])O[C];179.0228:c1([c]c([c]c(c1[C]=O)[O])O[C])[C][O];181.0507:c1([c]c([c]c(c1[C]=O)[O])O[C])[C][O];181.1233:[C]([C])[c]c([c]c([C]([C][C])[O])[c])O[C];191.1063:[C]([C])c1c([c]c([C][C][C])[c]c1[O])O[C];192.1093:[C]([C])c1c([c]c([C][C][C])[c]c1[O])O[C];209.1176:[C]([C])c1c([c]c([C]([C][C])[O])[c]c1[O])O[C];210.1229:[C]([C])c1c([c]c([C]([C][C])[O])[c]c1[O])O[C];219.1025:[C]([C])c1c([c]c2[C][C][C]C(c2c1[O])=O)O[C] 236.104858992 CNP0222022 C13H16O4 55.0178:[C3H4O-H]+;83.0491:[C5H8O-H]+;101.0607:[C5H6O2+2H]+H+;107.0479:[C7H8O-H]+;109.0281:[C6H6O2-H]+;111.0445:[C6H6O2]+H+;125.06:[C7H10O2-H]+;135.0433:[C8H7O2]+;145.0175:[C9H5O2]+;153.0541:[C8H7O3+H]+H+;163.0387:[C9H7O3]+;179.0228:[C9H7O4]+;181.0507:[C9H7O4+H]+H+;181.1233:[C11H15O2+H]+H+;191.1063:[C12H14O2]+H+;192.1093:[C12H14O2+H]+H+;209.1176:[C12H16O3]+H+;210.1229:[C12H16O3+H]+H+;219.1025:[C13H14O3]+H+ UHFFFAOYSA NNATXEPYMGAPGR 522.0512985920134 55.0178_72.7;83.0491_142.7;101.0607_57.1;107.0479_55.8;109.0281_71.4;111.0445_519.0;125.06_142.7;135.0433_155.7;145.0175_53.2;153.0541_285.4;163.0387_119.4;179.0228_77.8;181.0507_64.9;181.1233_51.9;191.1063_389.2;192.1093_58.4;209.1176_999.0;210.1229_155.7;219.1025_68.8 19 32 792 792_CNP0222022 0.9204497609572297 0.8350966741742224 InChI=1S/C13H16O4/c1-4-8-5-10(14)13-11(16-3)6-9(15-2)7-12(13)17-8/h6-8H,4-5H2,1-3H3 1056.0;708.0;808.0;708.0;1268.0;1572.0;1324.0;1224.0;808.0;1168.0;708.0;808.0;808.0;708.0;1180.0;1280.0;696.0;796.0;820.0 2 55.0178:[C][C][C]=O;57.0702:[C]([C])[C][C];83.0491:[C]([C])[C][C][C]=O;101.0607:[C]([C])[C]([C][C]=O)[O];107.0479:[c]1[c]c([c][c][c]1)O[C];109.0281:[C]1([C])[C]C([c][c]O1)=O;111.0445:c([c][c]O[C])([c])O[C];125.06:[C]([C])[C]1[C]C([c][c]O1)=O;135.0433:c1([c]c([c][c][c]1)O[C])O[C];145.0175:[c]1[c]c(c(C([C])=O)[c][c]1)O[C];153.0541:c1([c]c([c]c([c]1)[O])O[C])O[C];163.0387:c1([c]c(c([C]=O)[c][c]1)O[C])O[C];179.0228:c1([c]c(c([C]=O)c([c]1)[O])O[C])O[C];181.0507:c1([c]c(c([C]=O)c([c]1)[O])O[C])O[C];191.1063:[C]([C])[C][C]C(c1c([c][c][c][c]1)O[C])=O;192.1093:[C]([C])[C][C]C(c1c([c][c][c][c]1)O[C])=O;209.1176:[C]([C])[C]([C])Oc1[c]c([c]c([c]1)O[C])O[C];210.1229:[C]([C])[C]([C])Oc1[c]c([c]c([c]1)O[C])O[C];219.1025:[C]([C])[C][C]C(c1c([c]c([c][c]1)O[C])O[C])=O 236.104858992 CNP0288313 C13H16O4 55.0178:[C3H3O]+;57.0702:[C4H8]+H+;83.0491:[C5H8O-H]+;101.0607:[C5H8O2]+H+;107.0479:[C7H4O+2H]+H+;109.0281:[C6H5O2]+;111.0445:[C6H8O2-H]+;125.06:[C7H8O2]+H+;135.0433:[C8H8O2-H]+;145.0175:[C9H6O2-H]+;153.0541:[C8H8O3]+H+;163.0387:[C9H8O3-H]+;179.0228:[C9H8O4-H]+;181.0507:[C9H8O4]+H+;191.1063:[C12H13O2+H]+H+;192.1093:[C12H13O2+2H]+H+;209.1176:[C12H16O3]+H+;210.1229:[C12H16O3+H]+H+;219.1025:[C13H16O3-H]+ UHFFFAOYSA KLUYRYDSXULPIM 517.7184968209862 55.0178_72.7;57.0702_67.5;83.0491_142.7;101.0607_57.1;107.0479_55.8;109.0281_71.4;111.0445_519.0;125.06_142.7;135.0433_155.7;145.0175_53.2;153.0541_285.4;163.0387_119.4;179.0228_77.8;181.0507_64.9;191.1063_389.2;192.1093_58.4;209.1176_999.0;210.1229_155.7;219.1025_68.8 19 32 792 792_CNP0288313 0.914172985069822 0.8348118899844389 InChI=1S/C13H16O4/c1-13(2)7-9(14)12-10(16-4)5-8(15-3)6-11(12)17-13/h5-6H,7H2,1-4H3 1256.0;708.0;808.0;708.0;1268.0;1572.0;1324.0;1224.0;808.0;1168.0;708.0;808.0;808.0;708.0;1180.0;1280.0;696.0;796.0;820.0 2 55.0178:[C]([C])([C])[O];57.0702:[C]([C])([C])[C];83.0491:[C]([C][C]([C])[C])=O;101.0607:[C]([C]C([C])([C])[O])=O;107.0479:[c]1[c]c([c][c][c]1)O[C];109.0281:C1([C][C]([C])O[c][c]1)=O;111.0445:c([c][c]O[C])([c])O[C];125.06:C1([C]C([C])([C])O[c][c]1)=O;135.0433:c1([c]c([c][c][c]1)O[C])O[C];145.0175:[c]1[c]c(c(C([C])=O)[c][c]1)O[C];153.0541:c1([c]c([c]c([c]1)[O])O[C])O[C];163.0387:c1([c]c(c([C]=O)[c][c]1)O[C])O[C];179.0228:c1([c]c(c([C]=O)c([c]1)[O])O[C])O[C];181.0507:c1([c]c(c([C]=O)c([c]1)[O])O[C])O[C];191.1063:[c]1[c]c(c(C([C][C]([C])[C])=O)[c][c]1)O[C];192.1093:[c]1[c]c(c(C([C][C]([C])[C])=O)[c][c]1)O[C];209.1176:c1([c]c([c]c([c]1)OC([C])([C])[C])O[C])O[C];210.1229:c1([c]c([c]c([c]1)OC([C])([C])[C])O[C])O[C];219.1025:c1([c]c(c(C([C][C]([C])[C])=O)[c][c]1)O[C])O[C] 236.104858992 CNP0147464 C13H16O4 55.0178:[C3H5O-2H]+;57.0702:[C4H8]+H+;83.0491:[C5H8O-H]+;101.0607:[C5H8O2]+H+;107.0479:[C7H4O+2H]+H+;109.0281:[C6H5O2]+;111.0445:[C6H8O2-H]+;125.06:[C7H8O2]+H+;135.0433:[C8H8O2-H]+;145.0175:[C9H6O2-H]+;153.0541:[C8H8O3]+H+;163.0387:[C9H8O3-H]+;179.0228:[C9H8O4-H]+;181.0507:[C9H8O4]+H+;191.1063:[C12H13O2+H]+H+;192.1093:[C12H13O2+2H]+H+;209.1176:[C12H16O3]+H+;210.1229:[C12H16O3+H]+H+;219.1025:[C13H16O3-H]+ UHFFFAOYSA CTHKYWHUQSYHGU 517.5419447555635 55.0178_72.7;57.0702_67.5;83.0491_142.7;101.0607_57.1;107.0479_55.8;109.0281_71.4;111.0445_519.0;125.06_142.7;135.0433_155.7;145.0175_53.2;153.0541_285.4;163.0387_119.4;179.0228_77.8;181.0507_64.9;191.1063_389.2;192.1093_58.4;209.1176_999.0;210.1229_155.7;219.1025_68.8 19 32 792 792_CNP0147464 0.9234024876616874 0.8348118899844389 InChI=1S/C13H16O4/c1-13(2)7-9(14)8-5-11(15-3)12(16-4)6-10(8)17-13/h5-6H,7H2,1-4H3 1256.0;708.0;808.0;708.0;1268.0;1572.0;1324.0;1224.0;808.0;1168.0;708.0;808.0;808.0;708.0;1180.0;1280.0;696.0;796.0;820.0 2 55.0178:[C]([C])([C])[O];57.0702:[C]([C])([C])[C];83.0491:[C]([C][C]([C])[C])=O;101.0607:[C]([C]C([C])([C])[O])=O;107.0479:[c]1[c][c]c([c][c]1)O[C];109.0281:C1([C][C]([C])O[c][c]1)=O;111.0445:c([c])(c([c])O[C])O[C];125.06:C1([C]C([C])([C])O[c][c]1)=O;135.0433:[c]1[c]c(c([c][c]1)O[C])O[C];145.0175:c1([c][c]c([c][c]1)O[C])C([C])=O;153.0541:[c]1[c]c(c([c]c1[O])O[C])O[C];163.0387:c1([c]c(c([c][c]1)O[C])O[C])[C]=O;179.0228:c1([c]c(c([c]c1[O])O[C])O[C])[C]=O;181.0507:c1([c]c(c([c]c1[O])O[C])O[C])[C]=O;191.1063:c1([c][c]c([c][c]1)O[C])C([C][C]([C])[C])=O;192.1093:c1([c][c]c([c][c]1)O[C])C([C][C]([C])[C])=O;209.1176:[c]1[c]c(c([c]c1OC([C])([C])[C])O[C])O[C];210.1229:[c]1[c]c(c([c]c1OC([C])([C])[C])O[C])O[C];219.1025:c1([c]c(c([c][c]1)O[C])O[C])C([C][C]([C])[C])=O 236.104858992 CNP0248611 C13H16O4 55.0178:[C3H5O-2H]+;57.0702:[C4H8]+H+;83.0491:[C5H8O-H]+;101.0607:[C5H8O2]+H+;107.0479:[C7H4O+2H]+H+;109.0281:[C6H5O2]+;111.0445:[C6H8O2-H]+;125.06:[C7H8O2]+H+;135.0433:[C8H8O2-H]+;145.0175:[C9H6O2-H]+;153.0541:[C8H8O3]+H+;163.0387:[C9H8O3-H]+;179.0228:[C9H8O4-H]+;181.0507:[C9H8O4]+H+;191.1063:[C12H13O2+H]+H+;192.1093:[C12H13O2+2H]+H+;209.1176:[C12H16O3]+H+;210.1229:[C12H16O3+H]+H+;219.1025:[C13H16O3-H]+ UHFFFAOYSA OMWVNQFGCGNZHE 517.5419447555635 55.0178_72.7;57.0702_67.5;83.0491_142.7;101.0607_57.1;107.0479_55.8;109.0281_71.4;111.0445_519.0;125.06_142.7;135.0433_155.7;145.0175_53.2;153.0541_285.4;163.0387_119.4;179.0228_77.8;181.0507_64.9;191.1063_389.2;192.1093_58.4;209.1176_999.0;210.1229_155.7;219.1025_68.8 19 32 792 792_CNP0248611 0.953996013603343 0.8287335664303306 InChI=1S/C13H16O4/c1-15-10-4-3-9(12(8-10)16-2)7-11-5-6-13(14)17-11/h3-4,8,11H,5-7H2,1-2H3 808.0;1156.0;1068.0;2132.0;448.0;808.0;1684.0;1224.0;908.0;808.0;1324.0;1268.0;1268.0;2020.0;2032.0;808.0;708.0;708.0;808.0;820.0 2 55.0178:[C]([C])[C]=O;57.0702:[C][C][C][C];83.0491:[C]([C][C][C])[C]=O;91.0542:[c][c][c][C][C][C][C];101.0607:[C]1[C][C]([C])OC1=O;107.0479:[c]1[c][c]c([c][c]1)O[C];109.0281:[c]([c])c([c][c]O[C])[O];111.0445:[C]1[C][C]([C][c])OC1=O;125.06:[c]1[c][c]c([c]c1[O])O[C];135.0433:[c]1[c]c([C])c([c]c1[O])O[C];153.0541:[C]1[C][C]([C][c][c]O[C])OC1=O;163.0387:[c]1[c]c([C][C][O])c([c]c1[O])O[C];163.1102:[c]1[c]c([C][C][C][C])c([c][c]1)O[C];181.0507:[c]([C][C]O[C]=O)c([c][c]O[C])O[C];181.1233:[C][C][C][C][c]c([c]c([c])O[C])O[C];191.1063:[c]1[c]c([C][C][C][C])c([c]c1O[C])O[C];192.1093:[c]1[c]c([C][C][C][C])c([c]c1O[C])O[C];209.1176:[c]1[c]c([C][C]([C][C])[O])c([c]c1O[C])O[C];210.1229:[c]1[c]c([C][C]([C][C])[O])c([c]c1O[C])O[C];219.1025:[c]1[c]c([C][C][C][C][C]=O)c([c]c1O[C])O[C] 236.104858992 CNP0358058 C13H16O4 55.0178:[C3H4O-H]+;57.0702:[C4H7+H]+H+;83.0491:[C5H7O]+;91.0542:[C7H9-2H]+;101.0607:[C5H7O2+H]+H+;107.0479:[C7H5O+H]+H+;109.0281:[C6H6O2-H]+;111.0445:[C6H7O2]+;125.06:[C7H6O2+2H]+H+;135.0433:[C8H8O2-H]+;153.0541:[C8H10O3-H]+;163.0387:[C9H9O3-2H]+;163.1102:[C11H12O+2H]+H+;181.0507:[C9H10O4-H]+;181.1233:[C11H15O2+H]+H+;191.1063:[C12H16O2-H]+;192.1093:[C12H16O2]+;209.1176:[C12H16O3]+H+;210.1229:[C12H16O3+H]+H+;219.1025:[C13H16O3-H]+ UHFFFAOYSA DIBOBZWXYMABIA 513.7736857851439 55.0178_72.7;57.0702_67.5;83.0491_142.7;91.0542_155.7;101.0607_57.1;107.0479_55.8;109.0281_71.4;111.0445_519.0;125.06_142.7;135.0433_155.7;153.0541_285.4;163.0387_119.4;163.1102_72.7;181.0507_64.9;181.1233_51.9;191.1063_389.2;192.1093_58.4;209.1176_999.0;210.1229_155.7;219.1025_68.8 20 32 792 792_CNP0358058 0.9165485260304241 0.8207138018889077 InChI=1S/C13H16O4/c1-13(2)5-4-8-6-9(12(15)16-3)7-10(14)11(8)17-13/h6-7,14H,4-5H2,1-3H3 1256.0;708.0;2020.0;1684.0;2284.0;2144.0;1156.0;1156.0;2044.0;1572.0;1572.0;1056.0;2396.0;1168.0;1572.0;808.0;1168.0;808.0;708.0;1684.0;1180.0;1280.0;1324.0;1684.0;360.0 2 55.0178:[C]([C])([C])[O];57.0702:[C]([C])([C])[C];83.0491:C([C])([C])([C])O[c];96.9945:[c]([c][c][O])C(=O)[O];101.0607:[c]([c][O])O[C]([C])[C];105.069:[C]([C]c([c])[c])[C]([C])[C];107.0479:c1([C])[c][c][c]c([c]1)[O];109.0281:[c]1[c][c][c]c(c1[O])[O];109.1007:[C]([C]c([c])[c])[C]([C])[C];111.0445:[c]([C])[c][c]C(=O)O[C];125.06:[C]1[C][c]c([c][O])O[C]1[C];135.0433:[C][C]c1[c][c][c]c(c1[O])[O];138.9909:[c]([c]c([c][O])[O])C(=O)O[C];145.0175:c1([C])[c]c([c][c][c]1)C(=O)O[C];153.0541:[c]([C])[c]c([c][c][O])C(=O)O[C];163.0387:c1([C])[c]c([c]c([c]1)[O])C(=O)O[C];163.1102:[C]([C]c1[c][c][c]c([c]1)[O])[C]([C])[C];179.0228:c1([C])[c]c([c]c(c1[O])[O])C(=O)O[C];181.0507:c1([C])[c]c([c]c(c1[O])[O])C(=O)O[C];181.1233:[C]([C][c][c]c([c])C(=O)O[C])[C]([C])[C];191.1063:[C]([C]c1[c]c([c]c([c]1)[O])[C]=O)[C]([C])[C];192.1093:[C]([C]c1[c]c([c]c([c]1)[O])[C]=O)[C]([C])[C];209.1176:[C]1[C]c([c]c([c])C(=O)O[C])[c]OC1([C])[C];210.1229:[C]([C][c][c]c([c][c][O])C(=O)O[C])[C]([C])[C];219.1025:[C]1[C]c2[c]c([c][c]c2OC1([C])[C])C(=O)O[C] 236.104858992 CNP0262797 C13H16O4 55.0178:[C3H5O-2H]+;57.0702:[C4H8]+H+;83.0491:[C5H8O-H]+;96.9945:[C4H2O3-H]+;101.0607:[C5H7O2+H]+H+;105.069:[C8H11-2H]+;107.0479:[C7H5O+H]+H+;109.0281:[C6H3O2+H]+H+;109.1007:[C8H11+H]+H+;111.0445:[C6H6O2]+H+;125.06:[C7H8O2]+H+;135.0433:[C8H7O2]+;138.9909:[C6H5O4-2H]+;145.0175:[C9H6O2-H]+;153.0541:[C8H8O3]+H+;163.0387:[C9H8O3-H]+;163.1102:[C11H13O+H]+H+;179.0228:[C9H8O4-H]+;181.0507:[C9H8O4]+H+;181.1233:[C11H15O2+H]+H+;191.1063:[C12H13O2+H]+H+;192.1093:[C12H13O2+2H]+H+;209.1176:[C12H15O3+H]+H+;210.1229:[C12H16O3+H]+H+;219.1025:[C13H14O3]+H+ UHFFFAOYSA CCSJJRWJXILAAC 508.8018297454233 55.0178_72.7;57.0702_67.5;83.0491_142.7;96.9945_55.8;101.0607_57.1;105.069_90.8;107.0479_55.8;109.0281_71.4;109.1007_55.8;111.0445_519.0;125.06_142.7;135.0433_155.7;138.9909_68.8;145.0175_53.2;153.0541_285.4;163.0387_119.4;163.1102_72.7;179.0228_77.8;181.0507_64.9;181.1233_51.9;191.1063_389.2;192.1093_58.4;209.1176_999.0;210.1229_155.7;219.1025_68.8 25 32 792 792_CNP0262797 0.9165143788345115 0.8163948511430053 InChI=1S/C13H16O4/c1-8(2)6-12(15)10-7-9(13(16)17-3)4-5-11(10)14/h4-5,7-8,14H,6H2,1-3H3 1224.0;348.0;1572.0;1684.0;1324.0;1224.0;1324.0;696.0;448.0;808.0;1191.0;348.0;448.0;2167.0;1303.0;1967.0;1324.0;2167.0;360.0 2 55.0178:[c]([c])[c][O];57.0702:[C]([C])([C])[C];83.0491:[C]([C])[C]C([c])=O;107.0479:[C]([C])([C])[C]C([c][c])=O;109.0281:[c][c]c([c])C(=O)O[C];111.0445:[c][c]c([c])C(=O)O[C];125.06:[C]([C])([C])[C]C([c][c][O])=O;135.0433:[c]1[c][c][c]c(c1[O])C([C])=O;153.0541:[c]1[c]c([c][c]c1[O])C(=O)O[C];163.0387:[c]1[c]c([c]c(c1[O])C([C])=O)[C]=O;163.1102:[c]1[c][c][c]c(c1[O])[C][C][C]([C])[C];179.0228:[c]1[c]c([c]c(c1[O])[C]=O)C(=O)O[C];181.0507:[c]1[c]c([c]c(c1[O])[C]=O)C(=O)O[C];181.1233:[C]([C])([C])[C][C][c][c]c([c])C(=O)O[C];191.1063:[c]1[c]c([c]c(c1[O])[C][C][C]([C])[C])[C]=O;192.1093:[c][c]c([c][c][C][C][C]([C])[C])C(=O)O[C];209.1176:[c][c]c([c][c]C([C][C]([C])[C])=O)C(=O)O[C];210.1229:[C]([C])([C])[C][C]c([c][c]C(=O)O[C])c([c])[O];219.1025:[c]1[c]c([c]c([c]1)C([C][C]([C])[C])=O)C(=O)O[C] 236.104858992 CNP0240037 C13H16O4 55.0178:[C3H3O]+;57.0702:[C4H9]+;83.0491:[C5H6O]+H+;107.0479:[C7H8O-H]+;109.0281:[C6H6O2-H]+;111.0445:[C6H6O2]+H+;125.06:[C7H10O2-H]+;135.0433:[C8H6O2]+H+;153.0541:[C8H7O3+H]+H+;163.0387:[C9H5O3+H]+H+;163.1102:[C11H13O+H]+H+;179.0228:[C9H7O4]+;181.0507:[C9H7O4+H]+H+;181.1233:[C11H14O2+2H]+H+;191.1063:[C12H12O2+2H]+H+;192.1093:[C12H15O2]+H+;209.1176:[C12H15O3+H]+H+;210.1229:[C12H15O3+2H]+H+;219.1025:[C13H14O3]+H+ UHFFFAOYSA SGCOSPKWMNXZNV 506.1242946082806 55.0178_72.7;57.0702_67.5;83.0491_142.7;107.0479_55.8;109.0281_71.4;111.0445_519.0;125.06_142.7;135.0433_155.7;153.0541_285.4;163.0387_119.4;163.1102_72.7;179.0228_77.8;181.0507_64.9;181.1233_51.9;191.1063_389.2;192.1093_58.4;209.1176_999.0;210.1229_155.7;219.1025_68.8 19 32 792 792_CNP0240037 0.91648881621962 0.8155401843530689 InChI=1S/C13H16O4/c1-8(2)5-10(14)9-6-12(16-3)13(17-4)7-11(9)15/h5-7,15H,1-4H3 1324.0;448.0;348.0;2067.0;1324.0;1324.0;1572.0;1324.0;1224.0;708.0;348.0;708.0;972.0;348.0;2167.0;1303.0;1967.0;1324.0;2167.0;360.0 2 55.0178:[c]([c])O[C];57.0702:C([C])([C])=[C];83.0491:C([C])([C])=[C][C]=O;91.0542:C([C])([C])=[C][C][c][c];101.0607:c([c])([c]O[C])O[C];107.0479:C([C])([C])=[C]C([c][c])=O;109.0281:[C]([C])=[C]C([c][c][O])=O;111.0445:c([c])(c([c])O[C])O[C];125.06:C([C])([C])=[C]C([c][c][O])=O;135.0433:[c]1[c]c(c([c][c]1)O[C])O[C];153.0541:[c]1[c]c(c([c]c1[O])O[C])O[C];163.0387:c1([c]c(c([c][c]1)O[C])O[C])[C]=O;179.0228:c1([c]c(c([c]c1[O])O[C])[O])C([C])=O;181.0507:c1([c]c(c([c]c1[O])O[C])O[C])[C]=O;181.1233:C([C])([C])=[C][C][c][c]c([c]O[C])O[C];191.1063:C([C])([C])=[C][C]c1[c][c]c([c]c1[O])O[C];192.1093:C([C])([C])=[C][C][c][c]c(c([c])O[C])O[C];209.1176:C([C])([C])=[C]C([c][c]c(c([c])O[C])O[C])=O;210.1229:C([C])([C])=[C][C][c]c([c]c([c]O[C])O[C])[O];219.1025:C([C])([C])=[C]C(c1[c]c(c([c][c]1)O[C])O[C])=O 236.104858992 CNP0146028 C13H16O4 55.0178:[C3H4O-H]+;57.0702:[C4H7+H]+H+;83.0491:[C5H7O]+;91.0542:[C7H8-H]+;101.0607:[C5H7O2+H]+H+;107.0479:[C7H8O-H]+;109.0281:[C6H5O2]+;111.0445:[C6H8O2-H]+;125.06:[C7H8O2]+H+;135.0433:[C8H7O2]+;153.0541:[C8H9O3]+;163.0387:[C9H7O3]+;179.0228:[C9H7O4]+;181.0507:[C9H9O4]+;181.1233:[C11H14O2+2H]+H+;191.1063:[C12H12O2+2H]+H+;192.1093:[C12H15O2]+H+;209.1176:[C12H15O3+H]+H+;210.1229:[C12H15O3+2H]+H+;219.1025:[C13H14O3]+H+ UHFFFAOYSA OSURYTKHOFOPLA 505.59444361084223 55.0178_72.7;57.0702_67.5;83.0491_142.7;91.0542_155.7;101.0607_57.1;107.0479_55.8;109.0281_71.4;111.0445_519.0;125.06_142.7;135.0433_155.7;153.0541_285.4;163.0387_119.4;179.0228_77.8;181.0507_64.9;181.1233_51.9;191.1063_389.2;192.1093_58.4;209.1176_999.0;210.1229_155.7;219.1025_68.8 20 32 792 792_CNP0146028 0.908056556106927 0.8076401463983126 InChI=1S/C13H16O4/c1-9(2)12(14)8-17-11-5-3-10(4-6-11)7-13(15)16/h3-6,12,14H,1,7-8H2,2H3,(H,15,16) 796.0;820.0;708.0;360.0;696.0;1324.0;1224.0;1324.0;360.0;908.0;460.0;1672.0;348.0;448.0;1555.0;2167.0;360.0 2 55.0178:[C](=[C])[C][O];83.0491:C(=[C])([C])[C][C][O];91.0542:[c]1[c]c([c][c][c]1)[C];101.0607:C(=[C])([C])[C]([C][O])[O];107.0479:[c]1[c][c][c][c]c1O[C];109.0281:[c][c]c([c])[C]C(=O)[O];111.0445:[c][c]c([c])[C]C(=O)[O];125.06:C(=[C])([C])[C]([C]O[c][c])[O];135.0433:[c]1[c]c([c][c][c]1)[C]C(=O)[O];145.0175:[c]1[c]c([c][c]c1O[C])[C][C]=O;153.0541:[c]1[c]c([c][c]c1[O])[C]C(=O)[O];181.0507:[c]([c][c][C]C(=O)[O])c([c])O[C][C][O];191.1063:[c]1[c]c([c][c]c1O[C][C](C(=[C])[C])[O])[C];192.1093:[c]1[c]c([c][c]c1O[C][C](C(=[C])[C])[O])[C];209.1176:[c]1[c]c([c][c]c1O[C][C]([C][C])[O])[C][C][O];210.1229:[c]([c][c][C][C][O])c([c])O[C][C](C(=[C])[C])[O];219.1025:[c]1[c]c([c][c]c1O[C][C]C(=[C])[C])[C]C(=O)[O] 236.104858992 CNP0170194 C13H16O4 55.0178:[C3H4O-H]+;83.0491:[C5H8O-H]+;91.0542:[C7H6]+H+;101.0607:[C5H9O2]+;107.0479:[C7H6O]+H+;109.0281:[C6H6O2-H]+;111.0445:[C6H6O2]+H+;125.06:[C7H10O2-H]+;135.0433:[C8H7O2]+;145.0175:[C9H7O2-2H]+;153.0541:[C8H7O3+H]+H+;181.0507:[C9H10O4-H]+;191.1063:[C12H14O2]+H+;192.1093:[C12H14O2+H]+H+;209.1176:[C12H14O3+2H]+H+;210.1229:[C12H15O3+2H]+H+;219.1025:[C13H14O3]+H+ UHFFFAOYSA NTVKQXXUTNSBBQ 500.6968121134955 55.0178_72.7;83.0491_142.7;91.0542_155.7;101.0607_57.1;107.0479_55.8;109.0281_71.4;111.0445_519.0;125.06_142.7;135.0433_155.7;145.0175_53.2;153.0541_285.4;181.0507_64.9;191.1063_389.2;192.1093_58.4;209.1176_999.0;210.1229_155.7;219.1025_68.8 17 32 792 792_CNP0170194 0.8737332180350441 0.8075410804152883 InChI=1S/C13H16O4/c1-12(2)9(8-6-5-7-16-8)17-11(15)13(3,4)10(12)14/h5-7,9H,1-4H3 1044.0;1156.0;1056.0;1256.0;1144.0;1056.0;1439.0;1639.0;1056.0;1056.0;796.0;1044.0;1144.0;2032.0;808.0;708.0;696.0;796.0;820.0 2 55.0178:[C]([C])[C]=O;57.0702:[C]([C])([C])[C];83.0491:C([C])([C])([C])[C]=O;96.9945:[C]([C])([C]=O)C(=O)[O];101.0607:[C]([C])([C])C(=O)O[C];107.0479:[c]1[c][c]oc1[C][C][C];109.0281:[c]1[c][c]oc1[C]O[C];111.0445:[c]1[c][c]oc1[C]O[C];125.06:[C]([C])C(C([C])([C])[C]=O)=O;135.0433:[c]1[c][c]oc1[C][C]([C])[C]=O;153.0541:[C]1([C])[C]OC(C([C])([C])C1=O)=O;179.0228:[c]1[c][c]oc1[C]([C]([C])[C]=O)O[C]=O;181.0507:[c]1[c][c]oc1[C]([C]([C])[C]=O)O[C]=O;181.1233:c([c])([C]C([C])([C])C([C]([C])[C])=O)o[c];191.1063:[c]1[c][c]oc1[C]C([C])([C])C([C]([C])[C])=O;192.1093:[c]1[c][c]oc1[C]C([C])([C])C([C]([C])[C])=O;209.1176:[c]1[c][c]oc1[C]([C]([C])[C])OC([C]([C])[C])=O;210.1229:[c]1[c][c]oc1[C]([C]([C])[C])OC([C]([C])[C])=O;219.1025:[c]1[c][c]oc1[C]C([C])([C])C(C([C])([C])[C]=O)=O 236.104858992 CNP0181004 C13H16O4 55.0178:[C3H3O]+;57.0702:[C4H7+H]+H+;83.0491:[C5H7O]+;96.9945:[C4H3O3-2H]+;101.0607:[C5H7O2+H]+H+;107.0479:[C7H7O]+;109.0281:[C6H4O2]+H+;111.0445:[C6H4O2+2H]+H+;125.06:[C7H9O2]+;135.0433:[C8H7O2]+;153.0541:[C8H10O3-H]+;179.0228:[C9H7O4]+;181.0507:[C9H7O4+H]+H+;181.1233:[C11H15O2+H]+H+;191.1063:[C12H16O2-H]+;192.1093:[C12H16O2]+;209.1176:[C12H16O3]+H+;210.1229:[C12H16O3+H]+H+;219.1025:[C13H16O3-H]+ UHFFFAOYSA IOPPSZMTZCSCMC 500.6353961201099 55.0178_72.7;57.0702_67.5;83.0491_142.7;96.9945_55.8;101.0607_57.1;107.0479_55.8;109.0281_71.4;111.0445_519.0;125.06_142.7;135.0433_155.7;153.0541_285.4;179.0228_77.8;181.0507_64.9;181.1233_51.9;191.1063_389.2;192.1093_58.4;209.1176_999.0;210.1229_155.7;219.1025_68.8 19 32 792 792_CNP0181004 0.8622711117957531 0.8058811634743293 InChI=1S/C13H16O4/c1-9(2)17-11-6-4-10(5-7-13(14)15)8-12(11)16-3/h4-9H,1-3H3,(H,14,15) 808.0;1324.0;1672.0;708.0;1224.0;1324.0;908.0;972.0;820.0;1224.0;720.0;720.0;920.0;348.0;448.0;2067.0;2167.0;360.0 2 55.0178:[C](=[C])[C]=O;83.0491:[C]([C])([C])O[c][c];101.0607:[C]([C])O[c][c]O[C];107.0479:[c]1[c][c][c]c([c]1)O[C];109.0281:[C](=[C]c([c])[c])C(=O)[O];111.0445:[C](=[C]c([c])[c])C(=O)[O];125.06:[c]1[c][c][c]c(c1[O])O[C];135.0433:[c]1[c]c([C])[c]c(c1[O])O[C];145.0175:[c]1[c]c([C]=[C]C(=O)[O])[c][c][c]1;153.0541:[C](=[C]c([c])[c][c]O[C])C(=O)[O];163.0387:[c]1[c]c([C]=[C]C(=O)[O])[c]c([c]1)[O];179.0228:[c]1[c]c([C]=[C]C(=O)[O])[c]c(c1[O])[O];181.0507:[c]1[c]c([C]=[C]C(=O)[O])[c]c(c1[O])[O];191.1063:[c]1[c]c([C]=[C])[c]c(c1O[C]([C])[C])O[C];192.1093:[c]1[c]c([C]=[C])[c]c(c1O[C]([C])[C])O[C];209.1176:[C](=[C][c][c]c(c([c])O[C]([C])[C])O[C])[C][O];210.1229:[C](=[C][c][c]c(c([c])O[C]([C])[C])O[C])[C][O];219.1025:[c]1[c]c([C]=[C][C]=O)[c]c(c1O[C]([C])[C])O[C] 236.104858992 CNP0165985 C13H16O4 55.0178:[C3HO+H]+H+;83.0491:[C5H8O-H]+;101.0607:[C5H7O2+H]+H+;107.0479:[C7H6O]+H+;109.0281:[C6H5O2]+;111.0445:[C6H5O2+H]+H+;125.06:[C7H6O2+2H]+H+;135.0433:[C8H7O2]+;145.0175:[C9H6O2-H]+;153.0541:[C8H8O3]+H+;163.0387:[C9H6O3]+H+;179.0228:[C9H6O4]+H+;181.0507:[C9H6O4+2H]+H+;191.1063:[C12H14O2]+H+;192.1093:[C12H14O2+H]+H+;209.1176:[C12H15O3+H]+H+;210.1229:[C12H15O3+2H]+H+;219.1025:[C13H14O3]+H+ UHFFFAOYSA HCIFIHNJOLFAAX 499.60632998908886 55.0178_72.7;83.0491_142.7;101.0607_57.1;107.0479_55.8;109.0281_71.4;111.0445_519.0;125.06_142.7;135.0433_155.7;145.0175_53.2;153.0541_285.4;163.0387_119.4;179.0228_77.8;181.0507_64.9;191.1063_389.2;192.1093_58.4;209.1176_999.0;210.1229_155.7;219.1025_68.8 18 32 792 792_CNP0165985 0.9002070995201612 0.805101653403487 InChI=1S/C13H16O4/c1-9(2)6-7-17-12-8-10(13(15)16-3)4-5-11(12)14/h4-6,8,14H,7H2,1-3H3 1224.0;448.0;1572.0;1684.0;708.0;908.0;896.0;720.0;1784.0;460.0;708.0;972.0;348.0;2167.0;1303.0;1967.0;1324.0;2167.0;360.0 2 55.0178:[c]([c])[c][O];57.0702:C([C])([C])=[C];83.0491:[C]([C]=[C][C])O[c];107.0479:[C]([C]=C([C])[C])O[c][c];109.0281:[c]1[c][c][c]c(c1[O])[O];111.0445:[c]1[c][c][c]c(c1[O])[O];125.06:[c]1[c][c][c]c(c1[O])O[C];135.0433:[c]1[c]c([c][c][c]1)C(=O)O[C];138.9909:[c]([c]c([c][O])[O])C(=O)O[C];153.0541:[c]1[c]c([c][c]c1[O])C(=O)O[C];163.0387:[c]1[c]c([c]c([c]1)O[C])C(=O)O[C];179.0228:[c]1[c]c([c]c(c1[O])O[C][C])C(=O)[O];181.0507:[c]1[c]c([c]c(c1[O])O[C])C(=O)O[C];181.1233:[C]([C]=C([C])[C])O[c][c]c([c])[C]O[C];191.1063:[c]1[c]c([c]c(c1[O])O[C][C]=C([C])[C])[C];192.1093:[c][c]c([c][c]O[C][C]=C([C])[C])[C]O[C];209.1176:[c][c]c([c][c]O[C][C]=C([C])[C])C(=O)O[C];210.1229:[C]([C]=C([C])[C])Oc([c][c][C]O[C])c([c])[O];219.1025:[c]1[c]c([c]c([c]1)O[C][C]=C([C])[C])C(=O)O[C] 236.104858992 CNP0135148 C13H16O4 55.0178:[C3H3O]+;57.0702:[C4H7+H]+H+;83.0491:[C5H6O]+H+;107.0479:[C7H8O-H]+;109.0281:[C6H4O2]+H+;111.0445:[C6H4O2+2H]+H+;125.06:[C7H6O2+2H]+H+;135.0433:[C8H6O2]+H+;138.9909:[C6H5O4-2H]+;153.0541:[C8H7O3+H]+H+;163.0387:[C9H7O3]+;179.0228:[C9H7O4]+;181.0507:[C9H9O4]+;181.1233:[C11H14O2+2H]+H+;191.1063:[C12H12O2+2H]+H+;192.1093:[C12H15O2]+H+;209.1176:[C12H15O3+H]+H+;210.1229:[C12H15O3+2H]+H+;219.1025:[C13H14O3]+H+ UHFFFAOYSA WCSWEIGUCUJIQI 499.12307242788216 55.0178_72.7;57.0702_67.5;83.0491_142.7;107.0479_55.8;109.0281_71.4;111.0445_519.0;125.06_142.7;135.0433_155.7;138.9909_68.8;153.0541_285.4;163.0387_119.4;179.0228_77.8;181.0507_64.9;181.1233_51.9;191.1063_389.2;192.1093_58.4;209.1176_999.0;210.1229_155.7;219.1025_68.8 19 32 792 792_CNP0135148 0.8823505611083613 0.8027489753268866 InChI=1S/C13H16O4/c1-8(2)12(15)7-10-6-9(13(16)17-3)4-5-11(10)14/h4-6,12,14-15H,1,7H2,2-3H3 796.0;1572.0;1684.0;1772.0;696.0;1324.0;1224.0;1324.0;796.0;908.0;448.0;708.0;808.0;708.0;2167.0;1303.0;1784.0;1324.0;2167.0;360.0 2 55.0178:[C](=[C])[C][O];83.0491:[C](=[C])[C]([C][c])[O];91.0542:C(=[C])([C])[C][C][c][c];101.0607:[c]([C][C][O])c([c])[O];107.0479:[c]1[c][c][c]c([C])c1[O];109.0281:[c][c]c([c])C(=O)O[C];111.0445:[c][c]c([c])C(=O)O[C];125.06:C(=[C])([C])[C]([C][c][c][O])[O];135.0433:[c]1[c][c][c]c([C][C][O])c1[O];145.0175:[c]1[c]c([c]c([C])[c]1)C(=O)O[C];153.0541:[c]1[c]c([c][c]c1[O])C(=O)O[C];163.0387:[c]1[c]c([c]c([C][C][O])c1[O])[C]=O;179.0228:[c]1[c]c([c]c([C][C][O])c1[O])C(=O)[O];181.0507:[c]1[c]c([c]c([C][C][O])c1[O])C(=O)[O];181.1233:C(=[C])([C])[C]([C][c][c]c([c])[C]O[C])[O];191.1063:[c]1[c]c([c]c([C][C](C(=[C])[C])[O])c1[O])[C];192.1093:[c][c]c([c][c][C][C]C(=[C])[C])C(=O)O[C];209.1176:[c][c]c([c][c][C][C](C(=[C])[C])[O])C(=O)O[C];210.1229:C(=[C])([C])[C]([C]c([c][c][C]O[C])c([c])[O])[O];219.1025:[c]1[c]c([c]c([C][C](C(=[C])[C])[O])[c]1)C(=O)O[C] 236.104858992 CNP0268167 C13H16O4 55.0178:[C3H4O-H]+;83.0491:[C5H6O]+H+;91.0542:[C7H8-H]+;101.0607:[C5H6O2+2H]+H+;107.0479:[C7H6O]+H+;109.0281:[C6H6O2-H]+;111.0445:[C6H6O2]+H+;125.06:[C7H10O2-H]+;135.0433:[C8H8O2-H]+;145.0175:[C9H7O2-2H]+;153.0541:[C8H7O3+H]+H+;163.0387:[C9H6O3]+H+;179.0228:[C9H8O4-H]+;181.0507:[C9H8O4]+H+;181.1233:[C11H14O2+2H]+H+;191.1063:[C12H12O2+2H]+H+;192.1093:[C12H13O2+2H]+H+;209.1176:[C12H15O3+H]+H+;210.1229:[C12H15O3+2H]+H+;219.1025:[C13H14O3]+H+ UHFFFAOYSA ADJMAKIJBCRROI 497.6645287706156 55.0178_72.7;83.0491_142.7;91.0542_155.7;101.0607_57.1;107.0479_55.8;109.0281_71.4;111.0445_519.0;125.06_142.7;135.0433_155.7;145.0175_53.2;153.0541_285.4;163.0387_119.4;179.0228_77.8;181.0507_64.9;181.1233_51.9;191.1063_389.2;192.1093_58.4;209.1176_999.0;210.1229_155.7;219.1025_68.8 20 32 792 792_CNP0268167 0.9136541964247343 0.7955067903725234 InChI=1S/C13H16O4/c1-3-4-9(14)6-12(16)10-5-8(2)11(15)7-13(10)17/h3-5,7,9,14-15,17H,6H2,1-2H3 796.0;1224.0;896.0;808.0;696.0;896.0;448.0;808.0;808.0;448.0;1772.0;796.0;696.0;2167.0;1684.0;1784.0;1324.0;2167.0;360.0 2 55.0178:[C](=[C])[C][O];83.0491:c([C])([c])c([c])[O];101.0607:[C](=[C])[C]([C][C]=O)[O];107.0479:c1([C])[c][c]c([c][c]1)[O];109.0281:[c]1[c][c]c([c]c1[O])[O];111.0445:[c]1[c][c]c([c]c1[O])[O];125.06:c1([C])[c][c]c([c]c1[O])[O];135.0433:c1([C])[c]c([C]=O)c([c][c]1)[O];145.0175:c1([C])[c]c(C([C])=O)c([c][c]1)[O];153.0541:c1([C])[c]c([C]=O)c([c]c1[O])[O];163.0387:[C](=[C])[C]([C]C(c([c])c([c])[O])=O)[O];179.0228:[c]1[c]c(C([C][C][O])=O)c([c]c1[O])[O];181.0507:[c]1[c]c(C([C][C][O])=O)c([c]c1[O])[O];181.1233:[C]([C])=[C][C]([C][C][c][c]c([C])[c][O])[O];191.1063:[C]([C])=[C][C][C]C(c([c][c][C])c([c])[O])=O;192.1093:[C]([C])=[C][C][C]C(c([c][c][C])c([c])[O])=O;209.1176:[C]([C])=[C][C]([C]C(c([c][c][C])c([c])[O])=O)[O];210.1229:[C]([C])=[C][C]([C][C][c]c([c]c([c][C])[O])[O])[O];219.1025:[C]([C])=[C][C][C]C(c1[c]c([C])c([c]c1[O])[O])=O 236.104858992 CNP0347981 C13H16O4 55.0178:[C3H4O-H]+;83.0491:[C5H6O]+H+;101.0607:[C5H6O2+2H]+H+;107.0479:[C7H5O+H]+H+;109.0281:[C6H4O2]+H+;111.0445:[C6H4O2+2H]+H+;125.06:[C7H7O2+H]+H+;135.0433:[C8H5O2+H]+H+;145.0175:[C9H6O2-H]+;153.0541:[C8H7O3+H]+H+;163.0387:[C9H9O3-2H]+;179.0228:[C9H8O4-H]+;181.0507:[C9H8O4]+H+;181.1233:[C11H14O2+2H]+H+;191.1063:[C12H13O2+H]+H+;192.1093:[C12H13O2+2H]+H+;209.1176:[C12H15O3+H]+H+;210.1229:[C12H15O3+2H]+H+;219.1025:[C13H14O3]+H+ UHFFFAOYSA IRUMQVFKXWGYRE 493.1747334879556 55.0178_72.7;83.0491_142.7;101.0607_57.1;107.0479_55.8;109.0281_71.4;111.0445_519.0;125.06_142.7;135.0433_155.7;145.0175_53.2;153.0541_285.4;163.0387_119.4;179.0228_77.8;181.0507_64.9;181.1233_51.9;191.1063_389.2;192.1093_58.4;209.1176_999.0;210.1229_155.7;219.1025_68.8 19 32 792 792_CNP0347981 0.8942755904265008 0.7947167140441833 InChI=1S/C13H16O4/c1-7(14)5-6-13-11(2,3)9(15)8-10(16-8)12(13,4)17-13/h5-6,8,10H,1-4H3 696.0;1639.0;1056.0;1156.0;1516.0;1044.0;796.0;696.0;696.0;1160.0;1044.0;1144.0;1156.0;1516.0;1416.0;696.0;796.0;820.0 2 55.0178:[C]=[C][C]=O;57.0702:[C]([C])([C])[C];83.0491:C([C])([C]([C])[C])=O;101.0607:C([C][O])([C]([C])[C])=O;107.0479:[C](=[C]C([C])=O)[C][C][C];109.0281:[C](=[C][C]=O)[C]1[C]([C])O1;111.0445:C([C]1[C]O1)([C]([C])[C])=O;125.06:[C](=[C]C([C])=O)[C]1[C]([C])O1;153.0541:C1([C]2[C](C3([C])[C]([C]1[C])O3)O2)=O;163.0387:C1([C]2[C](C3([C])C([C])([C]1[C])O3)O2)=O;179.0228:[C](=[C][C]=O)[C]1C([C])([C]2[C]([C]=O)O2)O1;181.0507:[C](=[C][C]=O)[C]1C([C])([C]2[C]([C]=O)O2)O1;181.1233:[C](=[C]C([C])=O)C1([C]([C])[C])C([C])([C])O1;191.1063:[C](=[C]C([C])=O)C1([C]([C])[C])C([C])([C][C])O1;192.1093:[C](=[C]C([C])=O)C1([C]([C])[C])C([C])([C][C])O1;209.1176:[C](=[C]C([C])=O)C1([C]([C])[C])C([C])([C]2[C]O2)O1;210.1229:[C](=[C]C([C])=O)C1([C]([C])[C])C([C])([C]2[C]O2)O1;219.1025:[C](=[C]C([C])=O)C12C([C])([C])C([C][C]C1([C])O2)=O 236.104858992 CNP0246447 C13H16O4 55.0178:[C3H2O]+H+;57.0702:[C4H6+2H]+H+;83.0491:[C5H7O]+;101.0607:[C5H7O2+H]+H+;107.0479:[C7H8O-H]+;109.0281:[C6H5O2]+;111.0445:[C6H8O2-H]+;125.06:[C7H8O2]+H+;153.0541:[C8H8O3]+H+;163.0387:[C9H9O3-2H]+;179.0228:[C9H7O4]+;181.0507:[C9H7O4+H]+H+;181.1233:[C11H15O2+H]+H+;191.1063:[C12H16O2-H]+;192.1093:[C12H16O2]+;209.1176:[C12H16O3]+H+;210.1229:[C12H16O3+H]+H+;219.1025:[C13H16O3-H]+ UHFFFAOYSA CIHKAJDGNMDFOT 492.6849253714443 55.0178_72.7;57.0702_67.5;83.0491_142.7;101.0607_57.1;107.0479_55.8;109.0281_71.4;111.0445_519.0;125.06_142.7;153.0541_285.4;163.0387_119.4;179.0228_77.8;181.0507_64.9;181.1233_51.9;191.1063_389.2;192.1093_58.4;209.1176_999.0;210.1229_155.7;219.1025_68.8 18 32 792 792_CNP0246447 0.8876759926535227 0.791646994082089 InChI=1S/C13H16O4/c1-11-6-12(11)7(5-17-10(12)15)4-13(16)8(11)2-3-9(13)14/h4,8-9,14,16H,2-3,5-6H2,1H3 1392.0;1056.0;696.0;1504.0;1308.0;1392.0;1060.0;796.0;1044.0;1256.0;1492.0;1404.0;808.0;708.0;708.0;808.0;360.0 2 55.0178:[C]=[C][C][O];83.0491:[C]1[C][C][C]([C]1)[O];101.0607:[C]1[C][C][C]([C]1[O])[O];107.0479:[C]([C])C1([C])[C][C]1[C]=O;109.0281:[C]1[C]OC(C21[C][C]2)=O;111.0445:[C]1([C])[C][C]1C(=O)O[C];125.06:[C]1[C]OC(C21[C][C]2[C])=O;135.0433:C1(=[C])[C]OC(C21[C][C]2[C])=O;163.0387:C12=[C][C]([C][C]3[C]C13C(=O)O[C]2)[O];163.1102:[C]1[C][C]2C3([C])[C][C]3[C]=[C]C2([C]1)[O];181.0507:C1(=[C][C]([C]([C])[O])[O])[C]OC([C]1[C])=O;181.1233:[C]1[C][C]([C]([C])[C])C([C]=[C][C])([C]1[O])[O];191.1063:[C]1[C][C]2C3([C])[C][C]3C(=[C]C2([C]1[O])[O])[C];192.1093:[C]1[C][C]2C3([C])[C][C]3C(=[C]C2([C]1[O])[O])[C];209.1176:[C]1[C][C]2C3([C])[C][C]3C(=[C]C2([C]1[O])[O])[C][O];210.1229:[C]1[C][C]2C3([C])[C][C]3C(=[C]C2([C]1[O])[O])[C][O];219.1025:[C]1[C][C]2C3([C])[C]C43C(=[C]C2([C]1)[O])[C]OC4=O 236.104858992 CNP0356320 C13H16O4 55.0178:[C3H2O]+H+;83.0491:[C5H6O]+H+;101.0607:[C5H8O2]+H+;107.0479:[C7H8O-H]+;109.0281:[C6H4O2]+H+;111.0445:[C6H7O2]+;125.06:[C7H7O2+H]+H+;135.0433:[C8H8O2-H]+;163.0387:[C9H7O3]+;163.1102:[C11H12O+2H]+H+;181.0507:[C9H10O4-H]+;181.1233:[C11H16O2]+H+;191.1063:[C12H16O2-H]+;192.1093:[C12H16O2]+;209.1176:[C12H16O3]+H+;210.1229:[C12H16O3+H]+H+;219.1025:[C13H14O3]+H+ UHFFFAOYSA MFKNNUJZDWQTMD 490.7818513279411 55.0178_72.7;83.0491_142.7;101.0607_57.1;107.0479_55.8;109.0281_71.4;111.0445_519.0;125.06_142.7;135.0433_155.7;163.0387_119.4;163.1102_72.7;181.0507_64.9;181.1233_51.9;191.1063_389.2;192.1093_58.4;209.1176_999.0;210.1229_155.7;219.1025_68.8 17 32 792 792_CNP0356320 0.874142532238496 0.7899538347426753 InChI=1S/C13H16O4/c1-7(2)4-11(15)10-5-9(8(3)14)12(16)6-13(10)17/h5-7,16-17H,4H2,1-3H3 1224.0;348.0;1572.0;1684.0;696.0;896.0;1324.0;808.0;448.0;808.0;348.0;448.0;2167.0;1684.0;1784.0;1324.0;2167.0;360.0 2 55.0178:C([C])([c])=O;57.0702:[C]([C])([C])[C];83.0491:[C]([C])[C]C([c])=O;107.0479:[C]([C])([C])[C]C([c][c])=O;109.0281:[c]1[c][c]c([c]c1[O])[O];111.0445:[c]1[c][c]c([c]c1[O])[O];125.06:[C]([C])([C])[C]C([c][c][O])=O;135.0433:C([C])(c1[c][c]c([c][c]1)[O])=O;153.0541:C([C])(c1[c][c]c([c]c1[O])[O])=O;163.0387:C([C])(c1[c]c([C]=O)c([c][c]1)[O])=O;179.0228:C([C])(c1[c]c([C]=O)c([c]c1[O])[O])=O;181.0507:C([C])(c1[c]c([C]=O)c([c]c1[O])[O])=O;181.1233:[C]([C])([C])[C]C([c][c]c([C][C])[c][O])=O;191.1063:[C]([C])([C])[C]C(c([c][c]C([C])=O)[c][c])=O;192.1093:[C]([C])([C])[C]C(c([c][c]C([C])=O)[c][c])=O;209.1176:[C]([C])([C])[C]C(c([c][c]C([C])=O)c([c])[O])=O;210.1229:[C]([C])([C])[C]C([c]c([c]c([c][C][C])[O])[O])=O;219.1025:[C]([C])([C])[C]C(c1[c]c(C([C])=O)[c][c]c1[O])=O 236.104858992 CNP0330320 C13H16O4 55.0178:[C3H3O]+;57.0702:[C4H9]+;83.0491:[C5H6O]+H+;107.0479:[C7H8O-H]+;109.0281:[C6H4O2]+H+;111.0445:[C6H4O2+2H]+H+;125.06:[C7H10O2-H]+;135.0433:[C8H5O2+H]+H+;153.0541:[C8H7O3+H]+H+;163.0387:[C9H5O3+H]+H+;179.0228:[C9H7O4]+;181.0507:[C9H7O4+H]+H+;181.1233:[C11H14O2+2H]+H+;191.1063:[C12H13O2+H]+H+;192.1093:[C12H13O2+2H]+H+;209.1176:[C12H15O3+H]+H+;210.1229:[C12H15O3+2H]+H+;219.1025:[C13H14O3]+H+ UHFFFAOYSA GIYLHBKMMNKKQT 489.7321765595121 55.0178_72.7;57.0702_67.5;83.0491_142.7;107.0479_55.8;109.0281_71.4;111.0445_519.0;125.06_142.7;135.0433_155.7;153.0541_285.4;163.0387_119.4;179.0228_77.8;181.0507_64.9;181.1233_51.9;191.1063_389.2;192.1093_58.4;209.1176_999.0;210.1229_155.7;219.1025_68.8 18 32 792 792_CNP0330320 0.8966418422445922 0.7838259529801308 InChI=1S/C13H16O4/c1-3-8-17-13(15)7-5-10-4-6-11(14)12(9-10)16-2/h4-7,9,14H,3,8H2,1-2H3 708.0;1455.0;612.0;808.0;708.0;908.0;448.0;708.0;820.0;1572.0;720.0;720.0;920.0;2167.0;1303.0;1967.0;1324.0;2167.0;360.0 2 55.0178:[C](=[C])[C]=O;83.0491:[C]([C])[C]O[C][C];101.0607:[C]([C])[C]OC([C])=O;107.0479:[c]1[c][c][c]c([c]1)O[C];109.0281:[c]1[c][c][c]c(c1[O])[O];111.0445:[c]1[c][c][c]c(c1[O])[O];125.06:[c]1[c][c][c]c(c1[O])O[C];135.0433:[c]1[c]c([C]=[C])[c]c(c1[O])[O];145.0175:[c]1[c]c([C]=[C][C]=O)[c][c]c1[O];153.0541:[C](=[C][c][c][c]O[C])C(=O)O[C];163.0387:[c]1[c]c([C]=[C][C]=O)[c]c(c1[O])[O];179.0228:[c]1[c]c([C]=[C]C(=O)[O])[c]c(c1[O])[O];181.0507:[c]1[c]c([C]=[C]C(=O)[O])[c]c(c1[O])[O];181.1233:[C]([C])[C]O[C][C]=[C]c([c])[c][c]O[C];191.1063:[C]([C])[C]O[C][C]=[C]c1[c][c]c([c][c]1)[O];192.1093:[C]([C])[C]O[C][C]=[C]c([c][c])[c][c]O[C];209.1176:[C]([C])[C]OC([C]=[C]c([c][c])[c][c]O[C])=O;210.1229:[C]([C])[C]O[C][C]=[C][c][c]c(c([c])[O])O[C];219.1025:[C]([C])[C]OC([C]=[C]c1[c][c][c]c([c]1)O[C])=O 236.104858992 CNP0346569 C13H16O4 55.0178:[C3H2O]+H+;83.0491:[C5H8O-H]+;101.0607:[C5H8O2]+H+;107.0479:[C7H5O+H]+H+;109.0281:[C6H4O2]+H+;111.0445:[C6H4O2+2H]+H+;125.06:[C7H7O2+H]+H+;135.0433:[C8H6O2]+H+;145.0175:[C9H6O2-H]+;153.0541:[C8H8O3]+H+;163.0387:[C9H6O3]+H+;179.0228:[C9H6O4]+H+;181.0507:[C9H6O4+2H]+H+;181.1233:[C11H14O2+2H]+H+;191.1063:[C12H12O2+2H]+H+;192.1093:[C12H15O2]+H+;209.1176:[C12H15O3+H]+H+;210.1229:[C12H15O3+2H]+H+;219.1025:[C13H14O3]+H+ UHFFFAOYSA XTSFEXUEVQUSQE 485.9331939591582 55.0178_72.7;83.0491_142.7;101.0607_57.1;107.0479_55.8;109.0281_71.4;111.0445_519.0;125.06_142.7;135.0433_155.7;145.0175_53.2;153.0541_285.4;163.0387_119.4;179.0228_77.8;181.0507_64.9;181.1233_51.9;191.1063_389.2;192.1093_58.4;209.1176_999.0;210.1229_155.7;219.1025_68.8 19 32 792 792_CNP0346569 0.8794413708017852 0.7824119224696597 InChI=1S/C13H16O4/c1-9(2)17-13(15)7-5-10-4-6-11(14)12(8-10)16-3/h4-9,14H,1-3H3 708.0;1455.0;612.0;808.0;708.0;908.0;448.0;708.0;820.0;1684.0;720.0;720.0;920.0;2167.0;1303.0;1967.0;1324.0;2167.0;360.0 2 55.0178:[C](=[C])[C]=O;83.0491:[C]([C])([C])O[C][C];101.0607:[C]([C])([C])OC([C])=O;107.0479:[c]1[c][c][c]c([c]1)O[C];109.0281:[c]1[c][c][c]c(c1[O])[O];111.0445:[c]1[c][c][c]c(c1[O])[O];125.06:[c]1[c][c][c]c(c1[O])O[C];135.0433:[c]1[c]c([C]=[C])[c]c(c1[O])[O];145.0175:[c]1[c]c([C]=[C][C]=O)[c][c]c1[O];153.0541:[C](=[C]c([c])[c][c]O[C])C(=O)[O];163.0387:[c]1[c]c([C]=[C][C]=O)[c]c(c1[O])[O];179.0228:[c]1[c]c([C]=[C]C(=O)[O])[c]c(c1[O])[O];181.0507:[c]1[c]c([C]=[C]C(=O)[O])[c]c(c1[O])[O];181.1233:[C](=[C]c([c])[c][c]O[C])[C]O[C]([C])[C];191.1063:[c]1[c]c([C]=[C][C]O[C]([C])[C])[c][c]c1[O];192.1093:[c][c]c([C]=[C][C]O[C]([C])[C])[c][c]O[C];209.1176:[c][c]c([C]=[C]C(=O)O[C]([C])[C])[c][c]O[C];210.1229:[C](=[C][c][c]c(c([c])[O])O[C])[C]O[C]([C])[C];219.1025:[c]1[c]c([C]=[C]C(=O)O[C]([C])[C])[c]c([c]1)O[C] 236.104858992 CNP0261079 C13H16O4 55.0178:[C3H2O]+H+;83.0491:[C5H8O-H]+;101.0607:[C5H8O2]+H+;107.0479:[C7H5O+H]+H+;109.0281:[C6H4O2]+H+;111.0445:[C6H4O2+2H]+H+;125.06:[C7H7O2+H]+H+;135.0433:[C8H6O2]+H+;145.0175:[C9H6O2-H]+;153.0541:[C8H7O3+H]+H+;163.0387:[C9H6O3]+H+;179.0228:[C9H6O4]+H+;181.0507:[C9H6O4+2H]+H+;181.1233:[C11H14O2+2H]+H+;191.1063:[C12H12O2+2H]+H+;192.1093:[C12H15O2]+H+;209.1176:[C12H15O3+H]+H+;210.1229:[C12H15O3+2H]+H+;219.1025:[C13H14O3]+H+ UHFFFAOYSA KBTWMQRNUHIETA 485.0565652130744 55.0178_72.7;83.0491_142.7;101.0607_57.1;107.0479_55.8;109.0281_71.4;111.0445_519.0;125.06_142.7;135.0433_155.7;145.0175_53.2;153.0541_285.4;163.0387_119.4;179.0228_77.8;181.0507_64.9;181.1233_51.9;191.1063_389.2;192.1093_58.4;209.1176_999.0;210.1229_155.7;219.1025_68.8 19 32 792 792_CNP0261079 0.8806299090748902 0.7783592515673047 InChI=1S/C13H16O4/c1-6(2)13-12(16)9-4-8(7(3)14)10(15)5-11(9)17-13/h4-6,12-13,15-16H,1-3H3 1224.0;708.0;1168.0;808.0;1684.0;1156.0;1224.0;1324.0;708.0;1068.0;896.0;808.0;696.0;708.0;2144.0;1439.0;1539.0;1324.0;1684.0;360.0 2 55.0178:C([C])([c])=O;57.0702:[C]([C])([C])[C];83.0491:[C]([C])([C])[C]([C])[O];101.0607:[C]([C])([C])[C]([C][O])[O];107.0479:[C]([C])([C])[C]1[C][c][c]O1;109.0281:[c]1[c][c]c([c]c1[O])[O];111.0445:C([C])(c([c])c([c])[O])=O;125.06:[C]([C])([C])[C]1[C]([c][c]O1)[O];135.0433:C([C])(c1[c][c][c][c]c1[O])=O;145.0175:C([C])(c1[c]c([c][c][c]1)[C][O])=O;153.0541:[c]1[c]c2c([c]c1[O])O[C][C]2[O];163.0387:C([C])(c1[c]c([c][c]c1[O])[C][O])=O;179.0228:c1([c]c2c([c]c1[O])O[C][C]2[O])[C]=O;181.0507:C([C])(c1[c]c(c([c]c1[O])[O])[C][O])=O;181.1233:[C]([C])([C])[C][C](c([c][c]C([C])=O)[c])[O];191.1063:[C]([C])([C])[C]Oc1[c]c(c([c][c]1)[C][C])[O];192.1093:[C]([C])([C])[C]Oc1[c]c(c([c][c]1)[C][C])[O];209.1176:[C]([C])([C])[C]1[C](c([c][c]C([C])=O)c([c])O1)[O];210.1229:[C]([C])([C])[C][C]([c][c]c(C([C])=O)c([c])[O])[O];219.1025:[C]([C])([C])[C]1[C](c2[c]c(C([C])=O)[c][c]c2O1)[O] 236.104858992 CNP0175983 C13H16O4 55.0178:[C3H3O]+;57.0702:[C4H8]+H+;83.0491:[C5H8O-H]+;101.0607:[C5H10O2-H]+;107.0479:[C7H8O-H]+;109.0281:[C6H3O2+H]+H+;111.0445:[C6H6O2]+H+;125.06:[C7H10O2-H]+;135.0433:[C8H6O2]+H+;145.0175:[C9H5O2]+;153.0541:[C8H6O3+2H]+H+;163.0387:[C9H8O3-H]+;179.0228:[C9H6O4]+H+;181.0507:[C9H8O4]+H+;181.1233:[C11H14O2+2H]+H+;191.1063:[C12H14O2]+H+;192.1093:[C12H14O2+H]+H+;209.1176:[C12H15O3+H]+H+;210.1229:[C12H16O3+H]+H+;219.1025:[C13H14O3]+H+ UHFFFAOYSA PGKKUWCFPBWXKF 482.544110364955 55.0178_72.7;57.0702_67.5;83.0491_142.7;101.0607_57.1;107.0479_55.8;109.0281_71.4;111.0445_519.0;125.06_142.7;135.0433_155.7;145.0175_53.2;153.0541_285.4;163.0387_119.4;179.0228_77.8;181.0507_64.9;181.1233_51.9;191.1063_389.2;192.1093_58.4;209.1176_999.0;210.1229_155.7;219.1025_68.8 20 32 792 792_CNP0175983 0.882410170639194 0.7758258366538207 InChI=1S/C13H16O4/c1-13(2)6-5-8-9(15-3)7-10(16-4)11(14)12(8)17-13/h5-7,14H,1-4H3 1324.0;1072.0;808.0;2044.0;1324.0;1324.0;1684.0;1584.0;1572.0;1068.0;1168.0;708.0;1068.0;1068.0;972.0;1684.0;1180.0;1280.0;1324.0;1684.0;360.0 2 55.0178:[c]([c])O[C];57.0702:[C]([C])([C])[C];83.0491:[C](=[C])C([C])([C])[O];91.0542:[C](=[C][c][c])[C]([C])[C];101.0607:[c]([c][c]O[C])O[C];107.0479:[C]1=[C][c][c]OC1([C])[C];109.0281:[c]([c]c([c])O[C])O[C];111.0445:[c]([c]c([c])O[C])O[C];125.06:[C](=[C])C([C])([C])O[c][c][O];135.0433:c1([c]c([c][c][c]1)O[C])O[C];145.0175:[C]=[C]c1[c][c]c(c([c]1)[O])O[C];153.0541:c1([c]c(c([c][c]1)[O])O[C])O[C];163.0387:[C]=[C]c1c([c]c(c([c]1)[O])O[C])[O];179.0228:[C]=[C]c1c([c]c(c(c1[O])[O])O[C])[O];181.0507:c1([C])c([c]c(c(c1[O])[O])O[C])O[C];181.1233:[C](=[C][c]c([c][c]O[C])O[C])[C]([C])[C];191.1063:[C](=[C]c1[c][c]c(c([c]1)[O])O[C])[C]([C])[C];192.1093:[C](=[C]c1[c][c]c(c([c]1)[O])O[C])[C]([C])[C];209.1176:[C]1=[C]c(c([c][c]O[C])O[C])[c]OC1([C])[C];210.1229:[C](=[C][c]c([c]c([c][O])O[C])O[C])[C]([C])[C];219.1025:[C]1=[C]c2c([c]c([c]c2OC1([C])[C])O[C])O[C] 236.104858992 CNP0239842 C13H16O4 55.0178:[C3H4O-H]+;57.0702:[C4H7+H]+H+;83.0491:[C5H8O-H]+;91.0542:[C7H8-H]+;101.0607:[C5H7O2+H]+H+;107.0479:[C7H8O-H]+;109.0281:[C6H6O2-H]+;111.0445:[C6H6O2]+H+;125.06:[C7H9O2]+;135.0433:[C8H6O2]+H+;145.0175:[C9H6O2-H]+;153.0541:[C8H8O3]+H+;163.0387:[C9H7O3]+;179.0228:[C9H7O4]+;181.0507:[C9H9O4]+;181.1233:[C11H15O2+H]+H+;191.1063:[C12H13O2+H]+H+;192.1093:[C12H13O2+2H]+H+;209.1176:[C12H15O3+H]+H+;210.1229:[C12H16O3+H]+H+;219.1025:[C13H14O3]+H+ UHFFFAOYSA GEKMDVRGRBCFGW 480.9735188377767 55.0178_72.7;57.0702_67.5;83.0491_142.7;91.0542_155.7;101.0607_57.1;107.0479_55.8;109.0281_71.4;111.0445_519.0;125.06_142.7;135.0433_155.7;145.0175_53.2;153.0541_285.4;163.0387_119.4;179.0228_77.8;181.0507_64.9;181.1233_51.9;191.1063_389.2;192.1093_58.4;209.1176_999.0;210.1229_155.7;219.1025_68.8 21 32 792 792_CNP0239842 0.88165100183783 0.7749755537646014 InChI=1S/C13H16O4/c1-6(9(4)15)11-7(2)12(16)8(3)13(17)10(11)5-14/h5-6,16-17H,1-4H3 796.0;1191.0;1224.0;1672.0;1572.0;1324.0;1224.0;796.0;908.0;896.0;1772.0;1772.0;808.0;908.0;448.0;360.0 2 55.0178:C([C])([C])=O;57.0702:[C]([C])[C][C];83.0491:[C]([C])(C([C])=O)[c];107.0479:[C]([C])c([c][C])[c][C]=O;109.0281:C([C])([C][c][c][C]=O)=O;111.0445:[c]([C])c(c([C])[c][O])[O];125.06:[C]([C])(C([C])=O)[c][c][C]=O;135.0433:c1([C])[c][c]c(c([C])c1[O])[O];145.0175:c1([C])[c]c([C]=O)c(c([C])[c]1)[O];153.0541:c1([C])c([c][c]c([C]=O)c1[O])[O];163.0387:[c]([C])c(c([C]=O)[c][C]C([C])=O)[O];181.1233:[C]([C])(C([C])=O)c([c][C])[c]c([c][C])[O];191.1063:[C]([C])(C([C])=O)c1c([C])[c]c([C])c([c]1)[O];192.1093:[C]([C])(C([C])=O)c1c([C])[c]c([C])c([c]1)[O];209.1176:[C]([C])(C([C])=O)c1c([C])c(c([C])c([c]1)[O])[O];219.1025:[C]([C])(C([C])=O)c1c([C])[c]c([C])c(c1[C]=O)[O] 236.104858992 CNP0338533 C13H16O4 55.0178:[C3H4O-H]+;57.0702:[C4H7+H]+H+;83.0491:[C5H7O]+;107.0479:[C7H8O-H]+;109.0281:[C6H5O2]+;111.0445:[C6H8O2-H]+;125.06:[C7H8O2]+H+;135.0433:[C8H8O2-H]+;145.0175:[C9H7O2-2H]+;153.0541:[C8H6O3+2H]+H+;163.0387:[C9H9O3-2H]+;181.1233:[C11H14O2+2H]+H+;191.1063:[C12H13O2+H]+H+;192.1093:[C12H13O2+2H]+H+;209.1176:[C12H15O3+H]+H+;219.1025:[C13H14O3]+H+ UHFFFAOYSA CBUOBMSAFIYYEJ 480.4463856412345 55.0178_72.7;57.0702_67.5;83.0491_142.7;107.0479_55.8;109.0281_71.4;111.0445_519.0;125.06_142.7;135.0433_155.7;145.0175_53.2;153.0541_285.4;163.0387_119.4;181.1233_51.9;191.1063_389.2;192.1093_58.4;209.1176_999.0;219.1025_68.8 16 32 792 792_CNP0338533 0.8596859696749917 0.7743921000782825 InChI=1S/C13H16O4/c1-13(2)6-5-8-7-9(14)11(15-3)12(16-4)10(8)17-13/h5-7,14H,1-4H3 1420.0;1072.0;808.0;2044.0;1944.0;1324.0;1684.0;1584.0;1672.0;1068.0;1168.0;708.0;1068.0;1068.0;972.0;2144.0;1180.0;1280.0;1324.0;1684.0;360.0 2 55.0178:[C]([C])([C])[O];57.0702:[C]([C])([C])[C];83.0491:[C](=[C])C([C])([C])[O];91.0542:[C](=[C][c][c])[C]([C])[C];105.069:[C](=[C]c([c])[c])[C]([C])[C];107.0479:[C]1=[C][c][c]OC1([C])[C];109.0281:[c]([c])c([c]O[C])O[C];111.0445:[c]([c])c([c]O[C])O[C];125.06:[C]=[C][c][c]c([c]O[C])[O];135.0433:[c]1[c][c]c(c([c]1)O[C])O[C];145.0175:[C]=[C]c1[c]c([c]c([c]1)O[C])[O];153.0541:[c]1[c]c(c(c([c]1)O[C])O[C])[O];163.0387:[C]=[C]c1[c]c(c(c([c]1)O[C])[O])[O];179.0228:[C]=[C]c1[c]c(c(c(c1[O])O[C])[O])[O];181.0507:c1([C])[c]c(c(c(c1[O])O[C])O[C])[O];181.1233:[C](=[C][c][c]c([c]O[C])O[C])[C]([C])[C];191.1063:[C](=[C]c1[c]c([c]c([c]1)O[C])[O])[C]([C])[C];192.1093:[C](=[C]c1[c]c([c]c([c]1)O[C])[O])[C]([C])[C];209.1176:[C]1=[C]c([c])c(c([c]O[C])O[C])OC1([C])[C];210.1229:[C](=[C][c][c]c(c([c]O[C])O[C])[O])[C]([C])[C];219.1025:[C]1=[C]c2[c][c]c(c(c2OC1([C])[C])O[C])O[C] 236.104858992 CNP0198489 C13H16O4 55.0178:[C3H4O-H]+;57.0702:[C4H7+H]+H+;83.0491:[C5H8O-H]+;91.0542:[C7H8-H]+;105.069:[C8H9]+;107.0479:[C7H8O-H]+;109.0281:[C6H6O2-H]+;111.0445:[C6H6O2]+H+;125.06:[C7H7O2+H]+H+;135.0433:[C8H6O2]+H+;145.0175:[C9H6O2-H]+;153.0541:[C8H8O3]+H+;163.0387:[C9H7O3]+;179.0228:[C9H7O4]+;181.0507:[C9H9O4]+;181.1233:[C11H14O2+2H]+H+;191.1063:[C12H13O2+H]+H+;192.1093:[C12H13O2+2H]+H+;209.1176:[C12H15O3+H]+H+;210.1229:[C12H16O3+H]+H+;219.1025:[C13H14O3]+H+ UHFFFAOYSA QQBPQQBBGKYMIL 480.0846733092529 55.0178_72.7;57.0702_67.5;83.0491_142.7;91.0542_155.7;105.069_90.8;107.0479_55.8;109.0281_71.4;111.0445_519.0;125.06_142.7;135.0433_155.7;145.0175_53.2;153.0541_285.4;163.0387_119.4;179.0228_77.8;181.0507_64.9;181.1233_51.9;191.1063_389.2;192.1093_58.4;209.1176_999.0;210.1229_155.7;219.1025_68.8 21 32 792 792_CNP0198489 0.8846409549634139 0.7709309336281494 InChI=1S/C13H16O4/c1-8-6-10(15)12(16-3)9-4-5-13(2,7-14)17-11(8)9/h4-6,14-15H,7H2,1-3H3 1168.0;808.0;1932.0;708.0;1268.0;1572.0;1324.0;1224.0;808.0;1168.0;708.0;1056.0;1772.0;1572.0;2144.0;1168.0;1268.0;1324.0;1684.0;360.0 2 55.0178:[C]([C])([C])[O];83.0491:[C](=[C])[C]([C])[C][O];91.0542:[C]=[C][c][c]c([C])[c];101.0607:[C](=[C])C([C])([C][O])[O];107.0479:c1([C])[c]c([c][c][c]1)[O];109.0281:[C]1=[C][c][c]O[C]1[C][O];111.0445:[c]([C])[c]c([c]O[C])[O];125.06:[C]1=[C][c][c]OC1([C])[C][O];135.0433:c1([C])[c]c(c([c][c]1)O[C])[O];145.0175:[C]=[C]c1c(c([C])[c]c([c]1)[O])[O];153.0541:c1([C])[c]c(c([c]c1[O])O[C])[O];163.0387:[C]=[C]c1c([c][c]c(c1O[C])[O])[O];179.0228:[C]1=[C]c([c]O[C]1[C][O])c([c][O])O[C];181.0507:[C]1=[C]c([c]O[C]1[C][O])c([c][O])O[C];181.1233:[C](=[C]c([c][c][C])[c]O[C])[C]([C])[C][O];191.1063:[C](=[C]c1[c]c([C])[c]c(c1O[C])[O])[C][C];192.1093:[C](=[C]c1[c]c([C])[c]c(c1O[C])[O])[C][C];209.1176:[C]1=[C]c(c(c([C])[c])OC1([C])[C][O])[c]O[C];210.1229:[C](=[C][c]c(c([c][c][C])[O])O[C])[C]([C])[C][O];219.1025:[C]1=[C]c2c(c([C])[c]c(c2O[C])[O])OC1([C])[C] 236.104858992 CNP0171792 C13H16O4 55.0178:[C3H4O-H]+;83.0491:[C5H8O-H]+;91.0542:[C7H6]+H+;101.0607:[C5H8O2]+H+;107.0479:[C7H4O+2H]+H+;109.0281:[C6H5O2]+;111.0445:[C6H8O2-H]+;125.06:[C7H8O2]+H+;135.0433:[C8H8O2-H]+;145.0175:[C9H6O2-H]+;153.0541:[C8H8O3]+H+;163.0387:[C9H7O3]+;179.0228:[C9H9O4-2H]+;181.0507:[C9H9O4]+;181.1233:[C11H14O2+2H]+H+;191.1063:[C12H13O2+H]+H+;192.1093:[C12H13O2+2H]+H+;209.1176:[C12H15O3+H]+H+;210.1229:[C12H16O3+H]+H+;219.1025:[C13H14O3]+H+ UHFFFAOYSA NIPPTNSWJAXUBE 477.93892186846057 55.0178_72.7;83.0491_142.7;91.0542_155.7;101.0607_57.1;107.0479_55.8;109.0281_71.4;111.0445_519.0;125.06_142.7;135.0433_155.7;145.0175_53.2;153.0541_285.4;163.0387_119.4;179.0228_77.8;181.0507_64.9;181.1233_51.9;191.1063_389.2;192.1093_58.4;209.1176_999.0;210.1229_155.7;219.1025_68.8 20 32 792 792_CNP0171792 0.866075510288618 0.7667663087482112 InChI=1S/C13H16O4/c1-7(2)4-5-9-10(15)6-11(16)12(8(3)14)13(9)17/h4,6,15-17H,5H2,1-3H3 1224.0;448.0;1936.0;1684.0;1672.0;1584.0;1672.0;1584.0;1572.0;1572.0;1772.0;1672.0;1060.0;708.0;960.0;348.0;2167.0;1684.0;1784.0;1324.0;2167.0;360.0 2 55.0178:C([C])([c])=O;57.0702:C([C])([C])=[C];83.0491:[C]([C])[c]c([c])[O];91.0542:[C]([C]=C([C])[C])[c][c];96.9945:c([C]=O)([c][O])[c][O];105.069:[C]([C]=C([C])[C])[c][c][c];107.0479:[C]([C]=[C][C])[c]c([c])[O];109.0281:C([C])(c([c][c])[c][O])=O;111.0445:C([C])([c]c([c][C])[O])=O;125.06:[C]([C]=[C][C])c([c][O])[c][O];135.0433:[C]([C]=[C][C])c(c([c])[O])[c][O];138.9909:[c]([c]c(c([C]=O)[c][O])[O])[O];153.0541:[C]([C])c1c([c]c([c]c1[O])[O])[O];163.0387:C([C])(c1c([c][c]c([C])c1[O])[O])=O;179.0228:[C]([C])c1c([c]c(c([C]=O)c1[O])[O])[O];181.0507:C([C])(c1c([c]c(c([C])c1[O])[O])[O])=O;181.1233:[C]([C]=C([C])[C])c([c][O])c([c][C][C])[O];191.1063:[C]([C]=C([C])[C])[c]c(c(C([C])=O)[c][c])[O];192.1093:[C]([C]=C([C])[C])[c]c(c(C([C])=O)[c][c])[O];209.1176:[C]([C]=C([C])[C])[c]c(c(C([C])=O)c([c])[O])[O];210.1229:[C]([C]=C([C])[C])c([c][O])c(c([C][C])[c][O])[O];219.1025:[C]([C]=C([C])[C])c1[c][c]c(c(C([C])=O)c1[O])[O] 236.104858992 CNP0136001 C13H16O4 55.0178:[C3H3O]+;57.0702:[C4H7+H]+H+;83.0491:[C5H5O+H]+H+;91.0542:[C7H8-H]+;96.9945:[C4H2O3-H]+;105.069:[C8H9]+;107.0479:[C7H8O-H]+;109.0281:[C6H4O2]+H+;111.0445:[C6H6O2]+H+;125.06:[C7H8O2]+H+;135.0433:[C8H9O2-2H]+;138.9909:[C6H4O4-H]+;153.0541:[C8H7O3+H]+H+;163.0387:[C9H7O3]+;179.0228:[C9H7O4]+;181.0507:[C9H9O4]+;181.1233:[C11H14O2+2H]+H+;191.1063:[C12H13O2+H]+H+;192.1093:[C12H13O2+2H]+H+;209.1176:[C12H15O3+H]+H+;210.1229:[C12H15O3+2H]+H+;219.1025:[C13H14O3]+H+ UHFFFAOYSA VSODLHSFRVYYBZ 475.357061109888 55.0178_72.7;57.0702_67.5;83.0491_142.7;91.0542_155.7;96.9945_55.8;105.069_90.8;107.0479_55.8;109.0281_71.4;111.0445_519.0;125.06_142.7;135.0433_155.7;138.9909_68.8;153.0541_285.4;163.0387_119.4;179.0228_77.8;181.0507_64.9;181.1233_51.9;191.1063_389.2;192.1093_58.4;209.1176_999.0;210.1229_155.7;219.1025_68.8 22 32 792 792_CNP0136001 0.8421671082583962 0.7648353768330616 InChI=1S/C13H16O4/c1-8(2)12(15)17-11-6-9(14)4-5-10(11)13(3)7-16-13/h4-6,8,14H,7H2,1-3H3 808.0;1203.0;1224.0;1672.0;1324.0;1584.0;708.0;908.0;1224.0;708.0;908.0;796.0;696.0;896.0;2144.0;1451.0;1551.0;1324.0;2144.0;360.0 2 55.0178:[C]([C])[C]=O;57.0702:[C]([C])([C])[C];83.0491:[c]([c])C1([C])[C]O1;96.9945:[c]([c][c]O[C]=O)[O];101.0607:[C]([C])([C])C(=O)O[c];107.0479:c([c])([c][c])C1([C])[C]O1;109.0281:[c]1[c]c([c]c([c]1)[O])[O];111.0445:[c]1[c]c([c]c([c]1)[O])[O];125.06:[c]([c][c][O])[c]C1([C])[C]O1;135.0433:[c]1[c]c([c][c]c1[C]2[C]O2)[O];153.0541:[c]1[c]c([c]c(c1[C]2[C]O2)[O])[O];163.0387:[c]1[c]c([c]c([c]1)OC([C][C])=O)[O];179.0228:[c]1[c]c([c]c(c1[C]2[C]O2)O[C]=O)[O];181.0507:[c]1[c]c([c]c(c1[C]2[C]O2)O[C]=O)[O];181.1233:[C]([C])([C])C(=O)Oc([c])c([c])[C]([C])[C];191.1063:[c]1[c]c([c]c(c1[C][C])O[C][C]([C])[C])[O];192.1093:[c]1[c]c([c]c(c1[C][C])O[C][C]([C])[C])[O];209.1176:[c]([c])c(c([c])OC([C]([C])[C])=O)C1([C])[C]O1;210.1229:[C]([C])([C])C(=O)Oc([c][c][O])c([c])[C]([C])[C];219.1025:[c]1[c][c][c]c(c1C2([C])[C]O2)OC([C]([C])[C])=O 236.104858992 CNP0217286 C13H16O4 55.0178:[C3H4O-H]+;57.0702:[C4H7+H]+H+;83.0491:[C5H6O]+H+;96.9945:[C4H2O3-H]+;101.0607:[C5H7O2+H]+H+;107.0479:[C7H7O]+;109.0281:[C6H4O2]+H+;111.0445:[C6H4O2+2H]+H+;125.06:[C7H8O2]+H+;135.0433:[C8H6O2]+H+;153.0541:[C8H6O3+2H]+H+;163.0387:[C9H8O3-H]+;179.0228:[C9H6O4]+H+;181.0507:[C9H6O4+2H]+H+;181.1233:[C11H14O2+2H]+H+;191.1063:[C12H14O2]+H+;192.1093:[C12H14O2+H]+H+;209.1176:[C12H15O3+H]+H+;210.1229:[C12H15O3+2H]+H+;219.1025:[C13H14O3]+H+ UHFFFAOYSA GIEDYDBZSRWFQZ 474.1599791438229 55.0178_72.7;57.0702_67.5;83.0491_142.7;96.9945_55.8;101.0607_57.1;107.0479_55.8;109.0281_71.4;111.0445_519.0;125.06_142.7;135.0433_155.7;153.0541_285.4;163.0387_119.4;179.0228_77.8;181.0507_64.9;181.1233_51.9;191.1063_389.2;192.1093_58.4;209.1176_999.0;210.1229_155.7;219.1025_68.8 20 32 792 792_CNP0217286 0.8524938179002409 0.7626447813485216 InChI=1S/C9H12N6O2/c10-9-14-7(11-3-1-2-5(16)17)6-8(15-9)13-4-12-6/h4H,1-3H2,(H,16,17)(H4,10,11,12,13,14,15) 708.0;1265.0;958.0;1058.0;958.0;1115.0;305.0;958.0;1728.0;1466.0;348.0;448.0;1761.0;1728.0;360.0 2 55.0178:[C]([C])[C]=O;83.0491:[N]=cn[c][N][C];107.0479:[c](c1-[c]n[c]n1)[N][C];109.0281:[N]=c([n])n[c]n[c][n];111.0445:[N]=c([n])n[c]n[c][n];125.06:c1([c]-c([n])nc(=[N])n1)[N];135.0433:[c]1c2-c(n[c]n2)nc(=[N])n1;153.0541:[C]([C][C][N][c][c]n[c])C(=O)[O];163.0387:[C]([C][C][N][c][c]-[c]n[c])C(=O)[O];181.1233:[C][C][C][N]c1c(-c([n])nc(=[N])n1)[n];191.1063:[C][C][C][N]c1c2-c(n[c]n2)nc(=[N])n1;192.1093:[C][C][C][N]c1c2-c(n[c]n2)nc(=[N])n1;209.1176:[C]([C][C][N]c1c(-c([n])nc(=[N])n1)[n])[C][O];210.1229:[C]([C][C][N][c][c]-c(n[c])nc=[N])C(=O)[O];219.1025:[C]([C][C][N]c1c2-c(n[c]n2)nc(=[N])n1)[C]=O 236.102173624 CNP0401036 C9H12N6O2 55.0178:[C3H3O]+;83.0491:[C3H5N3]+;107.0479:[C5H4N3]+H+;109.0281:[C3H4N5-H]+;111.0445:[C3H4N5]+H+;125.06:[C4H4N5+2H]+H+;135.0433:[C5H4N5]+H+;153.0541:[C7H9N2O2]+;163.0387:[C8H9N2O2-2H]+;181.1233:[C7H10N6+2H]+H+;191.1063:[C8H10N6]+H+;192.1093:[C8H10N6+H]+H+;209.1176:[C8H11N6O+H]+H+;210.1229:[C9H11N4O2+2H]+H+;219.1025:[C9H10N6O]+H+ UHFFFAOYSA QBKUWZLQMKVIMG 472.8019186503832 55.0178_72.7;83.0491_142.7;107.0479_55.8;109.0281_71.4;111.0445_519.0;125.06_142.7;135.0433_155.7;153.0541_285.4;163.0387_119.4;181.1233_51.9;191.1063_389.2;192.1093_58.4;209.1176_999.0;210.1229_155.7;219.1025_68.8 15 32 792 792_CNP0401036 0.8108419350858325 0.7619457739546454 InChI=1S/C13H16O4/c1-13(2)11(14)7-9-6-8(12(15)16-3)4-5-10(9)17-13/h4-6,11,14H,7H2,1-3H3 1256.0;1268.0;1168.0;1156.0;808.0;1156.0;1324.0;1224.0;1324.0;708.0;1068.0;1932.0;808.0;1168.0;1068.0;1168.0;1180.0;1280.0;1584.0;1684.0;360.0 2 55.0178:[C]([C])[C][O];57.0702:[C]([C])([C])[C];83.0491:[C]([C])C([C])([C])[O];91.0542:[c]1[c][c][c]c([C])[c]1;101.0607:[C]([C])(C([C])([C])[O])[O];107.0479:[c]1[c][c][c]c([C])c1[O];109.0281:[c][c]c([c])C(=O)O[C];111.0445:[c][c]c([c])C(=O)O[C];125.06:[c]1[C][C](C([C])([C])O[c]1)[O];135.0433:[c]1[c]c([c][c][c]1)C(=O)O[C];145.0175:[c]1[c]c([c]c([C][C][O])[c]1)[C]=O;153.0541:[c]([c]c([C][C][O])[c])C(=O)O[C];163.0387:[c]1[c]c([c]c([C])c1[O])C(=O)O[C];163.1102:[c]1[c][c][c]c([C][C]([C]([C])[C])[O])[c]1;179.0228:[c]1[c]c([c]c([C][C][O])c1[O])C(=O)[O];181.0507:[c]1[c]c([c]c([C][C][O])c1[O])C(=O)[O];191.1063:[c]1[c]c([c]c([C][C]([C]([C])[C])[O])[c]1)[C]=O;192.1093:[c]1[c]c([c]c([C][C]([C]([C])[C])[O])[c]1)[C]=O;209.1176:[c][c]c([c][c][C][C]([C]([C])[C])[O])C(=O)O[C];210.1229:[c][c]c([c][c][C][C]([C]([C])[C])[O])C(=O)O[C];219.1025:[c]1[c]c([c]c2[C][C]C([C])([C])Oc12)C(=O)O[C] 236.104858992 CNP0164784 C13H16O4 55.0178:[C3H5O-2H]+;57.0702:[C4H6+2H]+H+;83.0491:[C5H8O-H]+;91.0542:[C7H5+H]+H+;101.0607:[C5H10O2-H]+;107.0479:[C7H5O+H]+H+;109.0281:[C6H6O2-H]+;111.0445:[C6H6O2]+H+;125.06:[C7H10O2-H]+;135.0433:[C8H6O2]+H+;145.0175:[C9H5O2]+;153.0541:[C8H8O3]+H+;163.0387:[C9H8O3-H]+;163.1102:[C11H13O+H]+H+;179.0228:[C9H7O4]+;181.0507:[C9H7O4+H]+H+;191.1063:[C12H13O2+H]+H+;192.1093:[C12H13O2+2H]+H+;209.1176:[C12H16O3]+H+;210.1229:[C12H16O3+H]+H+;219.1025:[C13H14O3]+H+ UHFFFAOYSA WTVSCXNJRUXNLO 472.3685687539988 55.0178_72.7;57.0702_67.5;83.0491_142.7;91.0542_155.7;101.0607_57.1;107.0479_55.8;109.0281_71.4;111.0445_519.0;125.06_142.7;135.0433_155.7;145.0175_53.2;153.0541_285.4;163.0387_119.4;163.1102_72.7;179.0228_77.8;181.0507_64.9;191.1063_389.2;192.1093_58.4;209.1176_999.0;210.1229_155.7;219.1025_68.8 21 32 792 792_CNP0164784 0.8828049211606599 0.7602114772048164 InChI=1S/C13H16O4/c1-3-4-9(14)12-11(16-2)7-10-8(13(12)15)5-6-17-10/h7,15H,3-6H2,1-2H3 796.0;1191.0;1224.0;2120.0;1584.0;1324.0;1224.0;1224.0;808.0;908.0;908.0;808.0;708.0;908.0;1180.0;1280.0;1324.0;1684.0;360.0 2 55.0178:[C]([C])[C]=O;57.0702:[C]([C])[C][C];83.0491:[C]([C])[C]C([c])=O;101.0607:[c]([c][c]O[C])O[C];107.0479:[C]([C])[C]C([c][c][c])=O;109.0281:[C]1[C]c(c([c])O1)[c][O];111.0445:[C]1[C]c(c([c])O1)[c][O];125.06:[C]1[C][c]c([c][c]O[C])O1;135.0433:[C]1[C]c2c([c][c][c]c2[O])O1;145.0175:[C]1[C]c2c([c]c([c][c]2)O[C])O1;153.0541:[C]1[C]c2c([c]c([c]c2[O])[O])O1;163.0387:[C]1[C]c2c([c][c]c([C]=O)c2[O])O1;179.0228:[C]1[C]c2c([c]c(c([C]=O)c2[O])[O])O1;181.0507:[C]1[C]c2c([c]c(c([C]=O)c2[O])[O])O1;191.1063:[C]([C])[C]C(c1[c][c][c]c([C][C])c1[O])=O;192.1093:[C]([C])[C]C(c1[c][c][c]c([C][C])c1[O])=O;209.1176:[C]([C])[C]C([c]c([c]c1[c][C][C]O1)O[C])=O;210.1229:[C]([C])[C]C(c(c([c])O[C])c([c][C][C])[O])=O;219.1025:[C]([C])[C]C(c1c([c]c2c([C][C]O2)[c]1)O[C])=O 236.104858992 CNP0337976 C13H16O4 55.0178:[C3H4O-H]+;57.0702:[C4H7+H]+H+;83.0491:[C5H7O]+;101.0607:[C5H6O2+2H]+H+;107.0479:[C7H7O]+;109.0281:[C6H6O2-H]+;111.0445:[C6H6O2]+H+;125.06:[C7H8O2]+H+;135.0433:[C8H5O2+H]+H+;145.0175:[C9H7O2-2H]+;153.0541:[C8H6O3+2H]+H+;163.0387:[C9H5O3+H]+H+;179.0228:[C9H6O4]+H+;181.0507:[C9H6O4+2H]+H+;191.1063:[C12H13O2+H]+H+;192.1093:[C12H13O2+2H]+H+;209.1176:[C12H15O3+H]+H+;210.1229:[C12H16O3+H]+H+;219.1025:[C13H14O3]+H+ UHFFFAOYSA YIOGTHPSYRFCKO 471.2933908325314 55.0178_72.7;57.0702_67.5;83.0491_142.7;101.0607_57.1;107.0479_55.8;109.0281_71.4;111.0445_519.0;125.06_142.7;135.0433_155.7;145.0175_53.2;153.0541_285.4;163.0387_119.4;179.0228_77.8;181.0507_64.9;191.1063_389.2;192.1093_58.4;209.1176_999.0;210.1229_155.7;219.1025_68.8 19 32 792 792_CNP0337976 0.8857446395710799 0.7583796140423283 InChI=1S/C13H16O4/c1-4-6-9(14)12-11(17-3)7-10(15)8(5-2)13(12)16/h4,6-7,15-16H,5H2,1-3H3 696.0;1224.0;1324.0;1684.0;1324.0;1224.0;1224.0;708.0;696.0;708.0;796.0;696.0;2167.0;1303.0;1784.0;1324.0;2167.0;360.0 2 55.0178:[C](=[C])[C]=O;83.0491:[C]([C])[c]c([c])[O];101.0607:[C]([C])c([c][O])[c][O];107.0479:[C]([C])=[C]C([c][c][c])=O;109.0281:[C]([C])=[C]C([c][c][O])=O;111.0445:[C]([C])=[C]C([c][c][O])=O;125.06:[C]([C])=[C]C([c][c]O[C])=O;135.0433:[C]([C])c1c([c][c][c]c1[O])[O];153.0541:c1([C])c([c]c([c]c1[O])O[C])[O];163.0387:[C]([C])c1c([c][c]c([C]=O)c1[O])[O];179.0228:c1([C])c([c]c(c([C]=O)c1[O])O[C])[O];181.0507:c1([C])c([c]c(c([C]=O)c1[O])O[C])[O];181.1233:[C]([C])=[C][C]c([c]O[C])c([c][C][C])[O];191.1063:[C]([C])=[C][C]c1[c][c]c(c([C][C])c1[O])[O];192.1093:[C]([C])=[C]C(c(c([c])O[C])[c][c][C][C])=O;209.1176:[C]([C])=[C]C(c(c([c])O[C])c([c][C][C])[O])=O;210.1229:[C]([C])=[C][C]c([c]O[C])c(c([C][C])[c][O])[O];219.1025:[C]([C])=[C]C(c1c([c][c]c([C][C])c1[O])O[C])=O 236.104858992 CNP0255044 C13H16O4 55.0178:[C3H2O]+H+;83.0491:[C5H7O]+;101.0607:[C5H7O2+H]+H+;107.0479:[C7H5O+H]+H+;109.0281:[C6H6O2-H]+;111.0445:[C6H6O2]+H+;125.06:[C7H8O2]+H+;135.0433:[C8H7O2]+;153.0541:[C8H8O3]+H+;163.0387:[C9H7O3]+;179.0228:[C9H8O4-H]+;181.0507:[C9H8O4]+H+;181.1233:[C11H14O2+2H]+H+;191.1063:[C12H12O2+2H]+H+;192.1093:[C12H13O2+2H]+H+;209.1176:[C12H15O3+H]+H+;210.1229:[C12H15O3+2H]+H+;219.1025:[C13H14O3]+H+ UHFFFAOYSA BRDWSHDBOUZLKP 470.1577265768896 55.0178_72.7;83.0491_142.7;101.0607_57.1;107.0479_55.8;109.0281_71.4;111.0445_519.0;125.06_142.7;135.0433_155.7;153.0541_285.4;163.0387_119.4;179.0228_77.8;181.0507_64.9;181.1233_51.9;191.1063_389.2;192.1093_58.4;209.1176_999.0;210.1229_155.7;219.1025_68.8 18 32 792 792_CNP0255044 0.8525496831381345 0.7555121447762012 InChI=1S/C13H16O4/c14-10-3-1-4-11(15)8(10)7-9-12(16)5-2-6-13(9)17/h8-9H,1-7H2 796.0;1639.0;1044.0;1291.0;1244.0;348.0;348.0;1392.0;1492.0;1392.0;1392.0;1539.0;1439.0;696.0;796.0;843.0 2 55.0178:[C]([C])[C]=O;57.0702:[C][C][C][C];83.0491:[C][C][C]C([C])=O;107.0479:[C]1[C][C]C([C]([C])[C]1)=O;109.0281:[C]([C])(C([C])=O)C([C])=O;111.0445:[C]1[C][C]C([C]C1=O)=O;125.06:[C]1[C][C]C([C]([C])C1=O)=O;153.0541:[C]([C][C][C]=O)(C([C])=O)C([C])=O;179.0228:[C]([C][C]([C]=O)[C]=O)(C([C])=O)C([C])=O;181.0507:[C]([C][C]([C]=O)[C]=O)(C([C])=O)C([C])=O;181.1233:[C][C][C]C([C][C][C]C([C][C][C])=O)=O;191.1063:[C][C][C][C][C][C][C]1C([C][C][C]C1=O)=O;192.1093:[C][C][C][C][C][C][C]1C([C][C][C]C1=O)=O;209.1176:[C][C][C]C([C][C][C]1C([C][C][C]C1=O)=O)=O;210.1229:[C][C][C]C([C][C][C]1C([C][C][C]C1=O)=O)=O;219.1025:[C]1[C][C]C([C]([C][C]2C([C][C][C]C2=O)=O)[C]1)=O 236.104858992 CNP0054893 C13H16O4 55.0178:[C3H4O-H]+;57.0702:[C4H6+2H]+H+;83.0491:[C5H7O]+;107.0479:[C7H9O-2H]+;109.0281:[C6H7O2-2H]+;111.0445:[C6H7O2]+;125.06:[C7H9O2]+;153.0541:[C8H8O3]+H+;179.0228:[C9H8O4-H]+;181.0507:[C9H8O4]+H+;181.1233:[C11H16O2]+H+;191.1063:[C12H16O2-H]+;192.1093:[C12H16O2]+;209.1176:[C12H16O3]+H+;210.1229:[C12H16O3+H]+H+;219.1025:[C13H16O3-H]+ UHFFFAOYSA ILUMEPMGPCKGHH 468.3800379283176 55.0178_72.7;57.0702_67.5;83.0491_142.7;107.0479_55.8;109.0281_71.4;111.0445_519.0;125.06_142.7;153.0541_285.4;179.0228_77.8;181.0507_64.9;181.1233_51.9;191.1063_389.2;192.1093_58.4;209.1176_999.0;210.1229_155.7;219.1025_68.8 16 32 792 792_CNP0054893 0.8008714537947993 0.7555112500776803 InChI=1S/C13H16O4/c1-13(2)6-5-8-9(17-13)7-10(15-3)11(14)12(8)16-4/h5-7,14H,1-4H3 1324.0;1072.0;808.0;2044.0;1944.0;1324.0;1672.0;1572.0;1672.0;1068.0;1168.0;708.0;1068.0;1068.0;972.0;1180.0;1280.0;1324.0;1684.0;360.0 2 55.0178:[c]([c])O[C];57.0702:[C]([C])([C])[C];83.0491:[C](=[C])C([C])([C])[O];91.0542:[C](=[C][c][c])[C]([C])[C];105.069:[C](=[C][c][c][c])[C]([C])[C];107.0479:[C]1=[C][c][c]OC1([C])[C];109.0281:[C]=[C][c]c([c][O])O[C];111.0445:[C]=[C][c]c([c][O])O[C];125.06:[c]([c][c]O[C])O[C]([C])[C];135.0433:[c]1[c]c([c]c([c]1)O[C])O[C];145.0175:[C]=[C]c1[c][c][c]c(c1O[C])[O];153.0541:[c]1[c]c(c(c([c]1)O[C])[O])O[C];163.0387:[C]=[C]c1[c][c]c(c(c1O[C])[O])[O];179.0228:[C]=[C]c1c([c]c(c(c1O[C])[O])[O])[O];181.0507:c1([C])c([c]c(c(c1O[C])[O])O[C])[O];191.1063:[C](=[C]c1[c][c][c]c(c1O[C])[O])[C]([C])[C];192.1093:[C](=[C]c1[c][c][c]c(c1O[C])[O])[C]([C])[C];209.1176:[C]1=[C]c(c([c][c]O[C])OC1([C])[C])[c]O[C];210.1229:[C](=[C][c]c(c(c([c])O[C])[O])O[C])[C]([C])[C];219.1025:[C]1=[C]c2c([c]c([c]c2O[C])O[C])OC1([C])[C] 236.104858992 CNP0256006 C13H16O4 55.0178:[C3H4O-H]+;57.0702:[C4H7+H]+H+;83.0491:[C5H8O-H]+;91.0542:[C7H8-H]+;105.069:[C8H9]+;107.0479:[C7H8O-H]+;109.0281:[C6H6O2-H]+;111.0445:[C6H6O2]+H+;125.06:[C7H10O2-H]+;135.0433:[C8H6O2]+H+;145.0175:[C9H6O2-H]+;153.0541:[C8H8O3]+H+;163.0387:[C9H7O3]+;179.0228:[C9H7O4]+;181.0507:[C9H9O4]+;191.1063:[C12H13O2+H]+H+;192.1093:[C12H13O2+2H]+H+;209.1176:[C12H15O3+H]+H+;210.1229:[C12H16O3+H]+H+;219.1025:[C13H14O3]+H+ UHFFFAOYSA VAKPMQNKGFYCOR 468.3794832596335 55.0178_72.7;57.0702_67.5;83.0491_142.7;91.0542_155.7;105.069_90.8;107.0479_55.8;109.0281_71.4;111.0445_519.0;125.06_142.7;135.0433_155.7;145.0175_53.2;153.0541_285.4;163.0387_119.4;179.0228_77.8;181.0507_64.9;191.1063_389.2;192.1093_58.4;209.1176_999.0;210.1229_155.7;219.1025_68.8 20 32 792 792_CNP0256006 0.8728311437964553 0.7539898447124832 InChI=1S/C9H12N6O2/c1-14(2)7-6-8(13-9(10)12-7)15(4-11-6)3-5(16)17/h4H,3H2,1-2H3,(H,16,17)(H2,10,12,13) 1018.0;1222.0;1785.0;2168.0;1860.0;710.0;1477.0;1115.0;1277.0;917.0;1774.0;348.0;448.0;1861.0;1731.0;360.0 2 55.0178:[N]=c([n])[n];83.0491:[N]=cn[c][N][C];109.0281:[C]([C]n1[c]n[c][c]1)=O;111.0445:[C]([C]n1[c]n[c][c]1)[O];125.06:[C]([C]n1[c]n[c]c1[n])[O];135.0433:[c]1c2c(nc(=[N])n1)n[c]n2;145.0175:[C]([C]n1[c]n[c]c1nc=[N])=O;153.0541:C([C]n1[c]nc([c])c1[n])(=O)[O];163.0387:[C]([C]n1[c]n[c]c1nc(=[N])[n])=O;181.0507:C([C]n1[c]n[c]c1nc(=[N])[n])(=O)[O];181.1233:c1(c(c(nc(=[N])n1)n[C])[n])N([C])[C];191.1063:c1(c2c(nc(=[N])n1)n([C])[c]n2)N([C])[C];192.1093:c1(c2c(nc(=[N])n1)n([C])[c]n2)N([C])[C];209.1176:[C]([C]n1[c]nc(c(nc=[N])N([C])[C])[c]1)[O];210.1229:C([C]n1[c]nc(c(n[c])N([C])[C])[c]1)(=O)[O];219.1025:[C]([C]n1[c]nc2c(nc(=[N])nc21)N([C])[C])=O 236.102173624 CNP0272998 C9H12N6O2 55.0178:[CH2N3-H]+;83.0491:[C3H5N3]+;109.0281:[C5H2N2O+2H]+H+;111.0445:[C5H4N2O+2H]+H+;125.06:[C5H4N3O+2H]+H+;135.0433:[C5H3N5+H]+H+;145.0175:[C6H3N4O-2H]+;153.0541:[C6H4N3O2+2H]+H+;163.0387:[C6H4N5O]+H+;181.0507:[C6H6N5O2]+H+;181.1233:[C7H10N6+2H]+H+;191.1063:[C8H10N6]+H+;192.1093:[C8H10N6+H]+H+;209.1176:[C9H12N5O+2H]+H+;210.1229:[C9H11N4O2+2H]+H+;219.1025:[C9H10N6O]+H+ UHFFFAOYSA QJEMCRNKGYGTMQ 467.4362874320318 55.0178_72.7;83.0491_142.7;109.0281_71.4;111.0445_519.0;125.06_142.7;135.0433_155.7;145.0175_53.2;153.0541_285.4;163.0387_119.4;181.0507_64.9;181.1233_51.9;191.1063_389.2;192.1093_58.4;209.1176_999.0;210.1229_155.7;219.1025_68.8 16 32 792 792_CNP0272998 0.8083202436050658 0.7470504247880712 InChI=1S/C13H16O4/c1-9-7-10(13(17)8-12(9)16)11(15)5-3-2-4-6-14/h2,4,7-8,14,16-17H,3,5-6H2,1H3 796.0;896.0;696.0;808.0;696.0;896.0;448.0;808.0;908.0;448.0;796.0;2167.0;1191.0;1291.0;1324.0;2167.0;360.0 2 55.0178:[C]([C])[C]=O;57.0702:[C]([C]=[C])[C];83.0491:[C]([C]=[C])[C][C]=O;107.0479:c1([C])[c][c]c([c][c]1)[O];109.0281:[c]1[c][c]c([c]c1[O])[O];111.0445:[c]1[c][c]c([c]c1[O])[O];125.06:c1([C])[c][c]c([c]c1[O])[O];135.0433:c1([C])[c]c([C]=O)c([c][c]1)[O];145.0175:c1([C])[c]c(C([C])=O)c([c][c]1)[O];153.0541:c1([C])[c]c([C]=O)c([c]c1[O])[O];163.0387:[C]([C])C(c1[c][c]c([c]c1[O])[O])=O;181.1233:[C]([C]=[C][C][O])[C][C][c][c]c([C])[c][O];191.1063:[C]([C]=[C])[C][C]c1[c]c([C])c([c]c1[O])[O];192.1093:[C]([C]=[C])[C][C]c1[c]c([C])c([c]c1[O])[O];209.1176:[C]([C]=[C][C][O])[C]C(c([c][c][C])c([c])[O])=O;210.1229:[C]([C]=[C][C][O])[C][C][c]c([c]c([c][C])[O])[O];219.1025:[C]([C]=[C][C])[C]C(c1[c]c([C])c([c]c1[O])[O])=O 236.104858992 CNP0181084 C13H16O4 55.0178:[C3H4O-H]+;57.0702:[C4H6+2H]+H+;83.0491:[C5H6O]+H+;107.0479:[C7H5O+H]+H+;109.0281:[C6H4O2]+H+;111.0445:[C6H4O2+2H]+H+;125.06:[C7H7O2+H]+H+;135.0433:[C8H5O2+H]+H+;145.0175:[C9H7O2-2H]+;153.0541:[C8H7O3+H]+H+;163.0387:[C9H8O3-H]+;181.1233:[C11H14O2+2H]+H+;191.1063:[C12H13O2+H]+H+;192.1093:[C12H13O2+2H]+H+;209.1176:[C12H15O3+H]+H+;210.1229:[C12H15O3+2H]+H+;219.1025:[C13H14O3]+H+ UHFFFAOYSA WIVWGHWOKIKGKG 463.13419144341015 55.0178_72.7;57.0702_67.5;83.0491_142.7;107.0479_55.8;109.0281_71.4;111.0445_519.0;125.06_142.7;135.0433_155.7;145.0175_53.2;153.0541_285.4;163.0387_119.4;181.1233_51.9;191.1063_389.2;192.1093_58.4;209.1176_999.0;210.1229_155.7;219.1025_68.8 17 32 792 792_CNP0181084 0.85953923427593 0.7415278908485475 InChI=1S/C13H16O4/c1-7(14)8-4-5-10-9(6-8)11(15)12(16)13(2,3)17-10/h4-6,11-12,15-16H,1-3H3 1224.0;1168.0;808.0;1651.0;1156.0;1932.0;1932.0;1584.0;708.0;1068.0;1156.0;808.0;1639.0;1056.0;1156.0;1439.0;1539.0;1584.0;1684.0;360.0 2 55.0178:C([C])([c])=O;83.0491:[C]([C])([C]([C])[C])[O];101.0607:[C]([C][O])([C]([C])[C])[O];105.069:[c]1[c]c([c][c][c]1)[C][C];107.0479:[c]1[c][c][c]c([c]1)[C][O];109.0281:[c]([c])c(c([c])[C][O])[O];111.0445:c([c])([c][c])[C]([C][O])[O];125.06:[c]1[c][C][C](C([C])([C])O1)[O];135.0433:[c]1[c]c([c][c]c1[O])C([C])=O;145.0175:[c]1[c]c([c]c(c1[O])[C])C([C])=O;153.0541:[c]1[c][c][c]c(c1[O])[C]([C][O])[O];163.0387:[c]1[c]c([c]c(c1[O])[C][O])C([C])=O;163.1102:[c]1[c]c([c][c]c1O[C]([C])[C])[C][C];179.0228:[c]1[c]c([c]c(c1[O])[C]([C][O])[O])[C]=O;181.0507:[c]1[c]c([c]c(c1[O])[C]([C][O])[O])[C]=O;191.1063:[c]1[c]c([c][c]c1OC([C])([C])[C][O])[C][C];192.1093:[c]1[c]c([c][c]c1OC([C])([C])[C][O])[C][C];209.1176:[c][c]c([c][c][C]([C]([C]([C])[C])[O])[O])C([C])=O;210.1229:[c][c]c([c][c][C]([C]([C]([C])[C])[O])[O])C([C])=O;219.1025:[c]1[c]c([c]c2c1OC([C])([C])[C]([C]2)[O])C([C])=O 236.104858992 CNP0274726 C13H16O4 55.0178:[C3H3O]+;83.0491:[C5H8O-H]+;101.0607:[C5H10O2-H]+;105.069:[C8H6+2H]+H+;107.0479:[C7H5O+H]+H+;109.0281:[C6H5O2]+;111.0445:[C6H6O2]+H+;125.06:[C7H8O2]+H+;135.0433:[C8H6O2]+H+;145.0175:[C9H5O2]+;153.0541:[C8H7O3+H]+H+;163.0387:[C9H8O3-H]+;163.1102:[C11H12O+2H]+H+;179.0228:[C9H7O4]+;181.0507:[C9H7O4+H]+H+;191.1063:[C12H14O2]+H+;192.1093:[C12H14O2+H]+H+;209.1176:[C12H16O3]+H+;210.1229:[C12H16O3+H]+H+;219.1025:[C13H14O3]+H+ UHFFFAOYSA AMJRVNUEWFTIFW 459.7104944533098 55.0178_72.7;83.0491_142.7;101.0607_57.1;105.069_90.8;107.0479_55.8;109.0281_71.4;111.0445_519.0;125.06_142.7;135.0433_155.7;145.0175_53.2;153.0541_285.4;163.0387_119.4;163.1102_72.7;179.0228_77.8;181.0507_64.9;191.1063_389.2;192.1093_58.4;209.1176_999.0;210.1229_155.7;219.1025_68.8 20 32 792 792_CNP0274726 0.8656048994137329 0.741312786432905 InChI=1S/C13H16O4/c1-13(2,3)12(15)17-10-7-5-9(6-8-10)11(14)16-4/h5-8H,1-4H3 1584.0;348.0;1303.0;360.0;920.0;1324.0;1224.0;1324.0;360.0;460.0;1091.0;1191.0;348.0;448.0;1303.0;2067.0;2167.0;843.0 2 55.0178:c([c])([c])[O];57.0702:[C]([C])([C])[C];83.0491:C([C])([C])([C])[C][O];101.0607:C([C])([C])([C])C(=O)[O];107.0479:[c]1[c]c([c][c][c]1)[C]=O;109.0281:[c][c]c([c])C(=O)O[C];111.0445:[c][c]c([c])C(=O)O[C];125.06:[c]([c])OC(C([C])([C])[C])=O;135.0433:[c]1[c]c([c][c][c]1)C(=O)O[C];153.0541:[c]1[c]c([c][c]c1[O])C(=O)O[C];163.0387:[c]1[c]c([c][c]c1O[C]=O)[C]O[C];163.1102:[c]1[c][c][c][c]c1O[C]C([C])([C])[C];179.0228:[c]1[c]c([c][c]c1O[C]=O)C(=O)O[C];181.0507:[c]1[c]c([c][c]c1O[C]=O)C(=O)O[C];191.1063:[c]1[c]c([c][c]c1OC(C([C])([C])[C])=O)[C];209.1176:[c]([c][c][C]O[C])c([c])OC(C([C])([C])[C])=O;210.1229:[c]([c][c][C]O[C])c([c])OC(C([C])([C])[C])=O;219.1025:[c]1[c]c([c][c]c1OC(C([C])([C])[C])=O)[C]O[C] 236.104858992 CNP0049611 C13H16O4 55.0178:[C3H2O]+H+;57.0702:[C4H9]+;83.0491:[C5H9O-2H]+;101.0607:[C5H9O2]+;107.0479:[C7H4O+2H]+H+;109.0281:[C6H6O2-H]+;111.0445:[C6H6O2]+H+;125.06:[C7H10O2-H]+;135.0433:[C8H7O2]+;153.0541:[C8H7O3+H]+H+;163.0387:[C9H7O3]+;163.1102:[C11H13O+H]+H+;179.0228:[C9H7O4]+;181.0507:[C9H7O4+H]+H+;191.1063:[C12H12O2+2H]+H+;209.1176:[C12H15O3+H]+H+;210.1229:[C12H15O3+2H]+H+;219.1025:[C13H16O3-H]+ UHFFFAOYSA IDMLDXZUAAEQPI 459.5771403900379 55.0178_72.7;57.0702_67.5;83.0491_142.7;101.0607_57.1;107.0479_55.8;109.0281_71.4;111.0445_519.0;125.06_142.7;135.0433_155.7;153.0541_285.4;163.0387_119.4;163.1102_72.7;179.0228_77.8;181.0507_64.9;191.1063_389.2;209.1176_999.0;210.1229_155.7;219.1025_68.8 18 32 792 792_CNP0049611 0.837312458407891 0.7347098275651114 InChI=1S/C13H16O4/c1-3-4-9-17-13(15)12(14)10-5-7-11(16-2)8-6-10/h5-8H,3-4,9H2,1-2H3 1324.0;360.0;1224.0;1584.0;348.0;348.0;1572.0;1291.0;1772.0;348.0;1303.0;1324.0;360.0;360.0;460.0;1303.0;2067.0;2167.0;843.0 2 55.0178:[c]([c])O[C];57.0702:[C]([C])[C][C];83.0491:[c]([c])c([c])O[C];96.9945:[c]([c])C(C(=O)[O])=O;101.0607:[C]([C])[C][C]O[C]=O;107.0479:[c]1[c][c][c][c]c1O[C];109.0281:[c]([c][c][C]=O)[c]O[C];111.0445:[C]([C])[C][C]OC([C])=O;125.06:[c]([c][c][C]=O)c([c])O[C];135.0433:[c]1[c]c([c][c]c1O[C])[C]=O;145.0175:[c]1[c]c([c][c]c1O[C])[C][C]=O;153.0541:[C]([C])[C][C]OC(C([c][c])=O)=O;163.0387:[c]1[c]c([c][c]c1O[C])C([C]=O)=O;179.0228:[c]1[c]c([c][c]c1O[C])C(C(=O)[O])=O;181.0507:[c]1[c]c([c][c]c1O[C])C(C(=O)[O])=O;191.1063:[C]([C])[C][C]OC([C]c1[c][c][c][c][c]1)=O;209.1176:[C]([C])[C][C]OC([C][c][c][c]c([c])O[C])=O;210.1229:[C]([C])[C][C]OC([C][c][c][c]c([c])O[C])=O;219.1025:[C]([C])[C][C]OC([C]c1[c][c]c([c][c]1)O[C])=O 236.104858992 CNP0405027 C13H16O4 55.0178:[C3H4O-H]+;57.0702:[C4H9]+;83.0491:[C5H6O]+H+;96.9945:[C4HO3]+;101.0607:[C5H9O2]+;107.0479:[C7H7O]+;109.0281:[C6H5O2]+;111.0445:[C6H9O2-2H]+;125.06:[C7H6O2+2H]+H+;135.0433:[C8H7O2]+;145.0175:[C9H7O2-2H]+;153.0541:[C8H10O3-H]+;163.0387:[C9H7O3]+;179.0228:[C9H7O4]+;181.0507:[C9H7O4+H]+H+;191.1063:[C12H12O2+2H]+H+;209.1176:[C12H15O3+H]+H+;210.1229:[C12H15O3+2H]+H+;219.1025:[C13H16O3-H]+ UHFFFAOYSA INBFJBCFDMALSJ 455.4836335598434 55.0178_72.7;57.0702_67.5;83.0491_142.7;96.9945_55.8;101.0607_57.1;107.0479_55.8;109.0281_71.4;111.0445_519.0;125.06_142.7;135.0433_155.7;145.0175_53.2;153.0541_285.4;163.0387_119.4;179.0228_77.8;181.0507_64.9;191.1063_389.2;209.1176_999.0;210.1229_155.7;219.1025_68.8 19 32 792 792_CNP0405027 0.845113693548136 0.7336911837306977 InChI=1S/C13H16O4/c1-5-6-17-12-9(3)10(14)7-8(2)11(12)13(15)16-4/h5,7,14H,1,6H2,2-4H3 1324.0;1672.0;1784.0;1772.0;1584.0;1584.0;1224.0;1224.0;808.0;1572.0;808.0;808.0;708.0;2167.0;1303.0;1967.0;1324.0;2167.0;360.0 2 55.0178:[c]([C])[c][O];83.0491:[c][c]c([c][C])[O];96.9945:[c]([c]C(=O)O[C])[O];101.0607:c([C])([c][O])[c]O[C];107.0479:[C](=[C])[C]O[c]c([C])[c];109.0281:c([C])([c][c][O])[c][C]=O;111.0445:c([C])([c])[c]C(=O)O[C];125.06:[C](=[C])[C]O[c]c([C])[c][O];135.0433:c1([C])[c]c(c([C])c([c]1)[O])[O];153.0541:c([C])([c])c([c]O[C])C(=O)O[C];163.0387:[c]1[c]c(c([C])[c]c1C(=O)O[C])[O];179.0228:[c]1[c]c(c([C])c(c1C(=O)O[C])[O])[O];181.0507:[c]1[c]c(c([C])c(c1C(=O)O[C])[O])[O];181.1233:[C](=[C])[C]Oc([c][C])c([c][C])[C]O[C];191.1063:[C](=[C])[C]Oc1c([C])c([c]c([C])c1[C])[O];192.1093:[C](=[C])[C]Oc([c][C])c(c([C])[c])[C]O[C];209.1176:[C](=[C])[C]Oc([c][C])c(c([C])[c])C(=O)O[C];210.1229:[C](=[C])[C]Oc(c([C])[c][O])c([c][C])[C]O[C];219.1025:[C](=[C])[C]Oc1c([C])[c][c]c([C])c1C(=O)O[C] 236.104858992 CNP0221597 C13H16O4 55.0178:[C3H4O-H]+;83.0491:[C5H5O+H]+H+;96.9945:[C4H3O3-2H]+;101.0607:[C5H6O2+2H]+H+;107.0479:[C7H7O]+;109.0281:[C6H4O2]+H+;111.0445:[C6H7O2]+;125.06:[C7H9O2]+;135.0433:[C8H8O2-H]+;153.0541:[C8H9O3]+;163.0387:[C9H8O3-H]+;179.0228:[C9H8O4-H]+;181.0507:[C9H8O4]+H+;181.1233:[C11H14O2+2H]+H+;191.1063:[C12H12O2+2H]+H+;192.1093:[C12H15O2]+H+;209.1176:[C12H15O3+H]+H+;210.1229:[C12H15O3+2H]+H+;219.1025:[C13H14O3]+H+ UHFFFAOYSA IFKJTBJOBVVIER 454.8521249320907 55.0178_72.7;83.0491_142.7;96.9945_55.8;101.0607_57.1;107.0479_55.8;109.0281_71.4;111.0445_519.0;125.06_142.7;135.0433_155.7;153.0541_285.4;163.0387_119.4;179.0228_77.8;181.0507_64.9;181.1233_51.9;191.1063_389.2;192.1093_58.4;209.1176_999.0;210.1229_155.7;219.1025_68.8 19 32 792 792_CNP0221597 0.8324355850281053 0.7171769161667918 InChI=1S/C13H16O4/c1-7-6-11(9(3)15)13(17)10(12(7)16)5-4-8(2)14/h6,16-17H,4-5H2,1-3H3 796.0;1191.0;1224.0;1772.0;1584.0;1572.0;1324.0;896.0;796.0;908.0;896.0;796.0;1772.0;1572.0;1684.0;1784.0;1324.0;2167.0;360.0 2 55.0178:[C][C][C]=O;57.0702:[C][C][C][C];83.0491:[C]([C]C([C])=O)[c];101.0607:[C]([C])c([c][O])[c][O];107.0479:[c]([C])[c]c(C([C])=O)[c];109.0281:[c][c]c(C([C])=O)[c][O];111.0445:[C]([C]C([C])=O)[c][c][O];125.06:c1([C])[c][c]c([c]c1[O])[O];135.0433:c1([C])[c][c]c(c([C])c1[O])[O];145.0175:c1([C])[c]c(C([C])=O)c([c][c]1)[O];153.0541:[c]1[c]c(C([C])=O)c([c]c1[O])[O];163.0387:[c]1[c]c(C([C])=O)c(c([C])c1[O])[O];179.0228:[C]([C][C]=O)c([c][O])c([c]C([C])=O)[O];181.0507:[C]([C][C]=O)c([c][O])c([c]C([C])=O)[O];191.1063:[C]([C]C([C])=O)[c][c]c([c][c][C])C([C])=O;192.1093:[C]([C]C([C])=O)[c][c]c([c][c][C])C([C])=O;209.1176:[C]([C]C([C])=O)[c]c(c([c][c][C])C([C])=O)[O];210.1229:[C]([C][C][C])c(c([c][C])[O])c([c]C([C])=O)[O];219.1025:[C]([C]C([C])=O)c1[c]c([C])[c]c(C([C])=O)c1[O] 236.104858992 CNP0434975 C13H16O4 55.0178:[C3H4O-H]+;57.0702:[C4H7+H]+H+;83.0491:[C5H7O]+;101.0607:[C5H6O2+2H]+H+;107.0479:[C7H6O]+H+;109.0281:[C6H5O2]+;111.0445:[C6H8O2-H]+;125.06:[C7H6O2+2H]+H+;135.0433:[C8H8O2-H]+;145.0175:[C9H7O2-2H]+;153.0541:[C8H6O3+2H]+H+;163.0387:[C9H8O3-H]+;179.0228:[C9H9O4-2H]+;181.0507:[C9H9O4]+;191.1063:[C12H13O2+H]+H+;192.1093:[C12H13O2+2H]+H+;209.1176:[C12H15O3+H]+H+;210.1229:[C12H15O3+2H]+H+;219.1025:[C13H14O3]+H+ UHFFFAOYSA VKHFYPARYKTCPO 444.614098553002 55.0178_72.7;57.0702_67.5;83.0491_142.7;101.0607_57.1;107.0479_55.8;109.0281_71.4;111.0445_519.0;125.06_142.7;135.0433_155.7;145.0175_53.2;153.0541_285.4;163.0387_119.4;179.0228_77.8;181.0507_64.9;191.1063_389.2;192.1093_58.4;209.1176_999.0;210.1229_155.7;219.1025_68.8 19 32 792 792_CNP0434975 0.848195054080538 0.7171280798358276 InChI=1S/C13H16O4/c1-9(2)8-17-12-5-4-10(13(15)16-3)6-11(12)7-14/h4-6,8,14H,7H2,1-3H3 808.0;460.0;1224.0;708.0;1324.0;1224.0;908.0;708.0;908.0;820.0;972.0;360.0;1191.0;1291.0;2067.0;2167.0;360.0 2 55.0178:[C]([C])=[C][O];57.0702:C([C])([C])=[C];83.0491:C([C])([C])=[C]O[c];107.0479:[c]1[c][c][c]c([C][O])[c]1;109.0281:[c][c]c([c])C(=O)O[C];111.0445:[c][c]c([c])C(=O)O[C];125.06:[c]1[c][c][c]c([C][O])c1[O];135.0433:[c]1[c]c([c][c][c]1)C(=O)O[C];153.0541:[c]1[c]c([c][c]c1[O])C(=O)O[C];163.0387:[c]1[c]c([c]c([C])c1[O])C(=O)O[C];179.0228:[c]1[c]c([c]c([C][O])c1O[C])C(=O)[O];181.0507:[c]1[c]c([c]c([C][O])c1[O])C(=O)O[C];191.1063:[c]1[c]c([c][c]c1O[C]=C([C])[C])[C]O[C];192.1093:[c]1[c]c([c][c]c1O[C]=C([C])[C])[C]O[C];209.1176:C([C])([C])=[C]Oc([c])c([c][c][C]O[C])[C][O];210.1229:C([C])([C])=[C]Oc([c])c([c][c][C]O[C])[C][O];219.1025:[c]1[c]c([c]c([C])c1O[C]=C([C])[C])C(=O)O[C] 236.104858992 CNP0073391 C13H16O4 55.0178:[C3H4O-H]+;57.0702:[C4H7+H]+H+;83.0491:[C5H7O]+;107.0479:[C7H6O]+H+;109.0281:[C6H6O2-H]+;111.0445:[C6H6O2]+H+;125.06:[C7H6O2+2H]+H+;135.0433:[C8H6O2]+H+;153.0541:[C8H6O3+2H]+H+;163.0387:[C9H8O3-H]+;179.0228:[C9H7O4]+;181.0507:[C9H9O4]+;191.1063:[C12H13O2+H]+H+;192.1093:[C12H13O2+2H]+H+;209.1176:[C12H15O3+H]+H+;210.1229:[C12H15O3+2H]+H+;219.1025:[C13H14O3]+H+ UHFFFAOYSA OQLLGLMRINQAND 444.5838224512775 55.0178_72.7;57.0702_67.5;83.0491_142.7;107.0479_55.8;109.0281_71.4;111.0445_519.0;125.06_142.7;135.0433_155.7;153.0541_285.4;163.0387_119.4;179.0228_77.8;181.0507_64.9;191.1063_389.2;192.1093_58.4;209.1176_999.0;210.1229_155.7;219.1025_68.8 17 32 792 792_CNP0073391 0.8138314330164482 0.7119650255832687 InChI=1S/C13H16O4/c1-7-6-16-13(2)10(7)5-9-11(15)3-8(14)4-12(9)17-13/h3-4,7,10,14-15H,5-6H2,1-2H3 1224.0;1756.0;1056.0;1156.0;1268.0;708.0;1256.0;1920.0;1404.0;1504.0;1056.0;1056.0;1156.0;2144.0;1428.0;1528.0;1324.0;2032.0;360.0 2 55.0178:c([c])([c])[O];57.0702:[C]([C])[C][C];83.0491:[C]1[C]O[C]([C])[C]1;101.0607:[C]1[C]OC([C])([C]1)[O];107.0479:[c]1[c]c(c([C])[c][c]1)[O];109.0281:c1([c]c([c][c][c]1)[O])[O];111.0445:[C]1[C]OC([C])([C]1[C])[O];125.06:[c]1[C][C]C([C])(O[C])O[c]1;135.0433:c1([c]c(c([C][C])[c][c]1)[O])[O];153.0541:c1([c]c(c([C][C])c([c]1)[O])[O])[O];163.0387:c1([c]c(c2[C][C][C]Oc2[c]1)[O])[O];179.0228:c1([c]c(c2[C][C][C]([O])Oc2[c]1)[O])[O];181.0507:c1([c]c(c2[C][C][C]([O])Oc2[c]1)[O])[O];181.1233:[C]([C])([C])[C]1[C][c]c([c][c][O])O[C]1[C];191.1063:[C]([C])[C]([C]c1c([c]c([c][c]1)[O])[O])[C][C];192.1093:[C]([C])[C]([C]c1c([c]c([c][c]1)[O])[O])[C][C];209.1176:[C]1([C])[C]OC2([C])[C]1[C]c(c([c])[O])c([c])O2;210.1229:[C]([C])[C]([C][c]c([c]c([c])[O])[O])[C]([C])O[C];219.1025:[C]1([C])[C]OC2([C])[C]1[C]c3c([c][c][c]c3O2)[O] 236.104858992 CNP0227369 C13H16O4 55.0178:[C3H3O]+;57.0702:[C4H7+H]+H+;83.0491:[C5H7O]+;101.0607:[C5H7O2+H]+H+;107.0479:[C7H4O+2H]+H+;109.0281:[C6H4O2]+H+;111.0445:[C6H9O2-2H]+;125.06:[C7H8O2]+H+;135.0433:[C8H7O2]+;153.0541:[C8H7O3+H]+H+;163.0387:[C9H7O3]+;179.0228:[C9H7O4]+;181.0507:[C9H7O4+H]+H+;181.1233:[C11H14O2+2H]+H+;191.1063:[C12H14O2]+H+;192.1093:[C12H14O2+H]+H+;209.1176:[C12H15O3+H]+H+;210.1229:[C12H16O3+H]+H+;219.1025:[C13H14O3]+H+ UHFFFAOYSA JRVROSQSWLPQMV 441.3829850281334 55.0178_72.7;57.0702_67.5;83.0491_142.7;101.0607_57.1;107.0479_55.8;109.0281_71.4;111.0445_519.0;125.06_142.7;135.0433_155.7;153.0541_285.4;163.0387_119.4;179.0228_77.8;181.0507_64.9;181.1233_51.9;191.1063_389.2;192.1093_58.4;209.1176_999.0;210.1229_155.7;219.1025_68.8 19 32 792 792_CNP0227369 0.8194622674796078 0.7091532762457814 InChI=1S/C13H16O4/c1-13(2,15)11-7-9-6-8(12(14)16-3)4-5-10(9)17-11/h4-6,11,15H,7H2,1-3H3 1256.0;1268.0;1168.0;1156.0;808.0;1156.0;1324.0;1224.0;1324.0;708.0;708.0;1672.0;708.0;1168.0;1180.0;1280.0;1584.0;1684.0;360.0 2 55.0178:[C]([C])([C])[O];57.0702:[C]([C])([C])[C];83.0491:[C]([C])([C]([C])[C])[O];91.0542:[c]1[c][c][c]c([C])[c]1;101.0607:[C]([C])(C([C])([C])[O])[O];107.0479:[c]1[c][c][c]c([C])c1[O];109.0281:[c][c]c([c])C(=O)O[C];111.0445:[c][c]c([c])C(=O)O[C];125.06:[c]1[C][C](C([C])([C])[O])O[c]1;135.0433:[c]1[c]c([c][c][c]1)C(=O)O[C];145.0175:[c]1[c]c([c]c2[C][C]Oc12)[C]=O;153.0541:[c]([c]c1[C][C]O[c]1)C(=O)O[C];163.0387:[c]1[c]c([c]c2[C][C]Oc12)C(=O)[O];163.1102:[c]1[c][c][c]c([C][C]C([C])([C])[O])[c]1;191.1063:[c]1[c]c([c]c([C][C]C([C])([C])[O])[c]1)[C]=O;192.1093:[c]1[c]c([c]c([C][C]C([C])([C])[O])[c]1)[C]=O;209.1176:[c][c]c([c][c][C][C]C([C])([C])[O])C(=O)O[C];210.1229:[c][c]c([c][c][C][C]C([C])([C])[O])C(=O)O[C];219.1025:[c]1[c]c([c]c2[C][C]([C]([C])[C])Oc12)C(=O)O[C] 236.104858992 CNP0273959 C13H16O4 55.0178:[C3H5O-2H]+;57.0702:[C4H6+2H]+H+;83.0491:[C5H8O-H]+;91.0542:[C7H5+H]+H+;101.0607:[C5H10O2-H]+;107.0479:[C7H5O+H]+H+;109.0281:[C6H6O2-H]+;111.0445:[C6H6O2]+H+;125.06:[C7H10O2-H]+;135.0433:[C8H6O2]+H+;145.0175:[C9H5O2]+;153.0541:[C8H7O3+H]+H+;163.0387:[C9H6O3]+H+;163.1102:[C11H13O+H]+H+;191.1063:[C12H13O2+H]+H+;192.1093:[C12H13O2+2H]+H+;209.1176:[C12H16O3]+H+;210.1229:[C12H16O3+H]+H+;219.1025:[C13H14O3]+H+ UHFFFAOYSA CJZUDRXGDOHXKY 439.6398399702505 55.0178_72.7;57.0702_67.5;83.0491_142.7;91.0542_155.7;101.0607_57.1;107.0479_55.8;109.0281_71.4;111.0445_519.0;125.06_142.7;135.0433_155.7;145.0175_53.2;153.0541_285.4;163.0387_119.4;163.1102_72.7;191.1063_389.2;192.1093_58.4;209.1176_999.0;210.1229_155.7;219.1025_68.8 19 32 792 792_CNP0273959 0.8445924750203297 0.7032551016532012 InChI=1S/C9H12N6O2/c10-8-12-6-5(7(16)14-8)11-9(13-6)15-1-3-17-4-2-15/h1-4H2,(H4,10,11,12,13,14,16) 1018.0;1158.0;1991.0;1318.0;915.0;1115.0;1418.0;865.0;1070.0;1583.0;710.0;1275.0;1681.0;1681.0;1061.0;1731.0;360.0 2 55.0178:[N]=c([n])[n];83.0491:c1([c]n[c]n1)[n];101.0607:[C]([C][N]c([n])[n])[O];107.0479:[C][C][N]c1n[c][c]n1;109.0281:[c]1c(c([n])[O])n[c]n1;111.0445:[c]1c(c([n])[O])n[c]n1;125.06:[C]([C][N]c1n[c][c]n1)[O];135.0433:c12c([c]nc(=[N])n1)n[c]n2;145.0175:c12c([c]nc(=[N])n1)nc(n2)[N];153.0541:[C]([C][N]c1nc([c]n1)[c][O])[O];163.0387:c12c(c(nc(=[N])n1)[O])nc(n2)[N];181.0507:[C]([C][N]c1nc(c([n])n1)c([n])[O])[O];191.1063:[C][C]N([C][C])c1n[c]c(nc(=[N])[n])n1;192.1093:[C][C]N([C][C])c1n[c]c(nc(=[N])[n])n1;209.1176:[C]1[C]N([C][C]O1)c2n[c]c(nc(=[N])[n])n2;210.1229:[C]1[C]N([C][C]O1)c2nc(c(n[c])n2)[c][O];219.1025:[C]1[C]N([C][C]O1)c2nc3c(nc(=[N])n[c]3)n2 236.102173624 CNP0405878 C9H12N6O2 55.0178:[CH2N3-H]+;83.0491:[C3H2N3+2H]+H+;101.0607:[C3H5N3O+H]+H+;107.0479:[C5H5N3]+;109.0281:[C4H2N3O]+H+;111.0445:[C4H2N3O+2H]+H+;125.06:[C5H5N3O+H]+H+;135.0433:[C5H2N5+2H]+H+;145.0175:[C5H2N6-H]+;153.0541:[C6H6N3O2]+H+;163.0387:[C5H4N6O-H]+;181.0507:[C6H7N5O2]+;191.1063:[C8H11N6]+;192.1093:[C8H11N6]+H+;209.1176:[C8H11N6O+H]+H+;210.1229:[C9H11N4O2+2H]+H+;219.1025:[C9H10N6O]+H+ UHFFFAOYSA NYDOHXMVJHDKNC 435.9832644161951 55.0178_72.7;83.0491_142.7;101.0607_57.1;107.0479_55.8;109.0281_71.4;111.0445_519.0;125.06_142.7;135.0433_155.7;145.0175_53.2;153.0541_285.4;163.0387_119.4;181.0507_64.9;191.1063_389.2;192.1093_58.4;209.1176_999.0;210.1229_155.7;219.1025_68.8 17 32 792 792_CNP0405878 0.7779288145244276 0.6914089745378966 InChI=1S/C13H16O4/c1-9(2)11(13(15)16-3)17-12(14)10-7-5-4-6-8-10/h4-9,11H,1-3H3 1684.0;708.0;820.0;1203.0;696.0;460.0;1584.0;1672.0;1572.0;696.0;1772.0;1584.0;808.0;1191.0;708.0;908.0;1303.0;2067.0;2167.0;843.0 2 55.0178:[c]([c])[C]=O;57.0702:[C]([C])([C])[C];83.0491:[C]([C])([C])[C][C]=O;91.0542:[c]1[c][c][c]c([c]1)[C];101.0607:[C]([C])([C])[C]O[C]=O;107.0479:[c]1[c][c][c]c([c]1)[C]=O;109.0281:[c]([c])c([c][c])C(=O)[O];111.0445:[C]([C])([C])[C]OC([c])=O;125.06:[C]([C])([C])[C]OC([c][c])=O;135.0433:[c]1[c][c][c]c([c]1)C(=O)O[C];138.9909:[c]([c])C(=O)O[C]C(=O)O[C];153.0541:[C]([C])([C])[C]([C]=O)OC([c][c])=O;163.0387:[c]1[c][c][c]c([c]1)C(=O)O[C][C]=O;163.1102:[c]1[c][c][c]c([c]1)[C]O[C][C]([C])[C];179.0228:[c]1[c][c][c]c([c]1)C(=O)O[C]C(=O)[O];181.0507:[c]1[c][c][c]c([c]1)C(=O)O[C]C(=O)[O];191.1063:[c]1[c][c][c]c([c]1)[C]O[C]([C]([C])[C])[C]=O;209.1176:[c]([c])c([c][c])[C]O[C]([C]([C])[C])C(=O)O[C];210.1229:[c]([c])c([c][c])[C]O[C]([C]([C])[C])C(=O)O[C];219.1025:[c]1[c][c][c]c([c]1)[C]O[C]([C]([C])[C])C(=O)O[C] 236.104858992 CNP0318767 C13H16O4 55.0178:[C3HO+H]+H+;57.0702:[C4H8]+H+;83.0491:[C5H8O-H]+;91.0542:[C7H5+H]+H+;101.0607:[C5H8O2]+H+;107.0479:[C7H5O+H]+H+;109.0281:[C6H4O2]+H+;111.0445:[C6H8O2-H]+;125.06:[C7H9O2]+;135.0433:[C8H6O2]+H+;138.9909:[C6H5O4-2H]+;153.0541:[C8H8O3]+H+;163.0387:[C9H5O3+H]+H+;163.1102:[C11H13O+H]+H+;179.0228:[C9H6O4]+H+;181.0507:[C9H6O4+2H]+H+;191.1063:[C12H12O2+2H]+H+;209.1176:[C12H15O3+H]+H+;210.1229:[C12H15O3+2H]+H+;219.1025:[C13H16O3-H]+ UHFFFAOYSA AJCKKMJVWKRHNA 428.6392534615948 55.0178_72.7;57.0702_67.5;83.0491_142.7;91.0542_155.7;101.0607_57.1;107.0479_55.8;109.0281_71.4;111.0445_519.0;125.06_142.7;135.0433_155.7;138.9909_68.8;153.0541_285.4;163.0387_119.4;163.1102_72.7;179.0228_77.8;181.0507_64.9;191.1063_389.2;209.1176_999.0;210.1229_155.7;219.1025_68.8 20 32 792 792_CNP0318767 0.793003618765848 0.6895082848891595 InChI=1S/C13H16O4/c1-8(9(2)14)5-10-6-11(16-3)13(15)12(7-10)17-4/h5-7,15H,1-4H3 960.0;1555.0;348.0;2067.0;1967.0;1324.0;1584.0;1572.0;1572.0;708.0;348.0;1772.0;1303.0;1967.0;1324.0;2167.0;360.0 2 55.0178:C([C])([C])=O;57.0702:[C]([C])[C][C];83.0491:C([C])(=[C])C([C])=O;91.0542:C([C])(=[C][c][c])[C][C];105.069:C([C])(=[C]c([c])[c])[C][C];107.0479:C([C])(=[C][c][c])C([C])=O;109.0281:[c]([c])c(c([c])O[C])[O];111.0445:[c]([c])[c]c([c][O])O[C];125.06:[c]([c][c]O[C])[c][c]O[C];135.0433:[c]1[c]c([c]c([c]1)O[C])O[C];153.0541:[c]1[c]c(c(c([c]1)O[C])[O])O[C];163.0387:[C](=[C][c][c]c([c][O])O[C])C([C])=O;191.1063:C([C])(=[C]c1[c][c]c(c([c]1)O[C])[O])[C][C];192.1093:C([C])(=[C]c([c][c]O[C])[c][c]O[C])[C][C];209.1176:C([C])(=[C]c([c][c]O[C])[c][c]O[C])C([C])=O;210.1229:C([C])(=[C][c][c]c(c([c]O[C])[O])O[C])[C][C];219.1025:C([C])(=[C]c1[c]c([c]c([c]1)O[C])O[C])C([C])=O 236.104858992 CNP0360412 C13H16O4 55.0178:[C3H3O]+;57.0702:[C4H6+2H]+H+;83.0491:[C5H7O]+;91.0542:[C7H8-H]+;105.069:[C8H9]+;107.0479:[C7H8O-H]+;109.0281:[C6H5O2]+;111.0445:[C6H6O2]+H+;125.06:[C7H8O2]+H+;135.0433:[C8H7O2]+;153.0541:[C8H9O3]+;163.0387:[C9H9O3-2H]+;191.1063:[C12H12O2+2H]+H+;192.1093:[C12H15O2]+H+;209.1176:[C12H15O3+H]+H+;210.1229:[C12H15O3+2H]+H+;219.1025:[C13H14O3]+H+ UHFFFAOYSA KLZSQLOZYREJNN 427.46092019995126 55.0178_72.7;57.0702_67.5;83.0491_142.7;91.0542_155.7;105.069_90.8;107.0479_55.8;109.0281_71.4;111.0445_519.0;125.06_142.7;135.0433_155.7;153.0541_285.4;163.0387_119.4;191.1063_389.2;192.1093_58.4;209.1176_999.0;210.1229_155.7;219.1025_68.8 17 32 792 792_CNP0360412 0.8349799735902448 0.6875192920737111 InChI=1S/C13H16O4/c1-3-4-9-16-13(15)11-7-5-6-8-12(11)17-10(2)14/h5-8H,3-4,9H2,1-2H3 1584.0;360.0;1291.0;348.0;920.0;1324.0;1224.0;1324.0;348.0;1684.0;1303.0;908.0;360.0;1203.0;360.0;460.0;2067.0;2167.0;843.0 2 55.0178:[c]([c])[c][O];57.0702:[C]([C])[C][C];83.0491:[C]([C])[C][C]O[C];101.0607:[C]([C])[C][C]O[C]=O;107.0479:[c]1[c][c]c([c][c]1)[C]=O;109.0281:[c]([c])[c][c]OC([C])=O;111.0445:[c]([c])[c][c]OC([C])=O;125.06:[C]([C])[C][C]OC([c][c])=O;135.0433:[c]1[c][c][c]c([c]1)OC([C])=O;138.9909:C([C])(=O)O[c]c([c])C(=O)[O];145.0175:[c]1[c][c]c(c([c]1)O[C][C])[C]=O;153.0541:[c]1[c][c]c(c([c]1)[O])C(=O)O[C];163.0387:[c]1[c][c]c(c([c]1)OC([C])=O)[C]=O;163.1102:[C]([C])[C][C]O[C]c1[c][c][c][c][c]1;179.0228:[c]1[c][c]c(c([c]1)OC([C])=O)C(=O)[O];181.0507:[c]1[c][c]c(c([c]1)OC([C])=O)C(=O)[O];209.1176:[C]([C])[C][C]OC(c([c])c([c][c])O[C][C])=O;210.1229:[C]([C])[C][C]OC(c([c])c([c][c])O[C][C])=O;219.1025:[C]([C])[C][C]OC(c1[c][c][c][c]c1O[C][C])=O 236.104858992 CNP0310317 C13H16O4 55.0178:[C3H2O]+H+;57.0702:[C4H9]+;83.0491:[C5H9O-2H]+;101.0607:[C5H9O2]+;107.0479:[C7H4O+2H]+H+;109.0281:[C6H6O2-H]+;111.0445:[C6H6O2]+H+;125.06:[C7H10O2-H]+;135.0433:[C8H7O2]+;138.9909:[C6H4O4-H]+;145.0175:[C9H7O2-2H]+;153.0541:[C8H6O3+2H]+H+;163.0387:[C9H7O3]+;163.1102:[C11H13O+H]+H+;179.0228:[C9H7O4]+;181.0507:[C9H7O4+H]+H+;209.1176:[C12H15O3+H]+H+;210.1229:[C12H15O3+2H]+H+;219.1025:[C13H16O3-H]+ UHFFFAOYSA YDQOBYGKVPXOEF 426.2278433569379 55.0178_72.7;57.0702_67.5;83.0491_142.7;101.0607_57.1;107.0479_55.8;109.0281_71.4;111.0445_519.0;125.06_142.7;135.0433_155.7;138.9909_68.8;145.0175_53.2;153.0541_285.4;163.0387_119.4;163.1102_72.7;179.0228_77.8;181.0507_64.9;209.1176_999.0;210.1229_155.7;219.1025_68.8 19 32 792 792_CNP0310317 0.7976900637262178 0.6869984860544915 InChI=1S/C13H16O4/c1-10(14)17-8-4-3-5-11-6-7-12(15)13(9-11)16-2/h3,5-7,9,15H,4,8H2,1-2H3 1172.0;908.0;1455.0;1572.0;612.0;1584.0;808.0;708.0;908.0;448.0;708.0;1772.0;920.0;2167.0;1303.0;1967.0;1324.0;2167.0;360.0 2 55.0178:[C]([C])[C][O];57.0702:[C]([C]=[C])[C];83.0491:[C]([C])[C]O[C][C];91.0542:[C][C]=[C]c([c][c])[c];101.0607:[C]([C])[C]OC([C])=O;105.069:[C]([C]=[C]c([c][c])[c])[C];107.0479:[c]1[c][c][c]c([c]1)O[C];109.0281:[c]1[c][c][c]c(c1[O])[O];111.0445:[c]1[c][c][c]c(c1[O])[O];125.06:[c]1[c][c][c]c(c1[O])O[C];135.0433:[C](=[C])c1[c][c]c(c([c]1)[O])[O];163.0387:[C]([C]=[C][c][c][c][c][O])[C]O[C]=O;163.1102:[C]([C]=[C]c1[c][c][c]c([c]1)O[C])[C];181.1233:[C]([C]=[C]c([c])[c][c]O[C])[C]O[C][C];191.1063:[C]([C]=[C]c1[c][c]c([c][c]1)[O])[C]O[C][C];192.1093:[C]([C]=[C]c([c][c])[c][c]O[C])[C]O[C][C];209.1176:[C]([C]=[C]c([c][c])[c][c]O[C])[C]OC([C])=O;210.1229:[C]([C]=[C][c][c]c(c([c])[O])O[C])[C]O[C][C];219.1025:[C]([C]=[C]c1[c][c][c]c([c]1)O[C])[C]OC([C])=O 236.104858992 CNP0269122 C13H16O4 55.0178:[C3H5O-2H]+;57.0702:[C4H6+2H]+H+;83.0491:[C5H8O-H]+;91.0542:[C7H7]+;101.0607:[C5H8O2]+H+;105.069:[C8H9]+;107.0479:[C7H5O+H]+H+;109.0281:[C6H4O2]+H+;111.0445:[C6H4O2+2H]+H+;125.06:[C7H7O2+H]+H+;135.0433:[C8H6O2]+H+;163.0387:[C9H9O3-2H]+;163.1102:[C11H12O+2H]+H+;181.1233:[C11H14O2+2H]+H+;191.1063:[C12H12O2+2H]+H+;192.1093:[C12H15O2]+H+;209.1176:[C12H15O3+H]+H+;210.1229:[C12H15O3+2H]+H+;219.1025:[C13H14O3]+H+ UHFFFAOYSA KLRIPGUKDNOFIB 425.9049694697053 55.0178_72.7;57.0702_67.5;83.0491_142.7;91.0542_155.7;101.0607_57.1;105.069_90.8;107.0479_55.8;109.0281_71.4;111.0445_519.0;125.06_142.7;135.0433_155.7;163.0387_119.4;163.1102_72.7;181.1233_51.9;191.1063_389.2;192.1093_58.4;209.1176_999.0;210.1229_155.7;219.1025_68.8 19 32 792 792_CNP0269122 0.8221311102754458 0.6831341758182747 InChI=1S/C13H16O4/c1-7(14)9-4-8-5-12(13(2,3)16)17-11(8)6-10(9)15/h4,6,12,15-16H,5H2,1-3H3 1224.0;1268.0;1168.0;808.0;1156.0;1156.0;1224.0;1324.0;696.0;1168.0;1572.0;696.0;2144.0;1684.0;1784.0;1324.0;1684.0;360.0 2 55.0178:C([C])([c])=O;57.0702:[C]([C])([C])[C];83.0491:[C]([C])([C]([C])[C])[O];101.0607:[C]([C])(C([C])([C])[O])[O];107.0479:c1([c][c]c([c][c]1)[O])[C];109.0281:[c]1[c][c]c([c]c1[O])[O];111.0445:C([C])(c([c])c([c])[O])=O;125.06:[c]1[C][C](C([C])([C])[O])O[c]1;135.0433:c12[c][c]c([c]c1O[C][C]2)[O];145.0175:C([C])(c1[c]c([C])c([c][c]1)[O])=O;153.0541:[c]1[C][C]([C]([C])[O])Oc1[c][c][O];163.0387:c12[c]c([C]=O)c([c]c1O[C][C]2)[O];181.1233:C([C])([c][c]c([C][C]C([C])([C])[O])[c])=O;191.1063:C([C])([c][c]c1[C][C]([C]([C])[C])Oc1[c])=O;192.1093:C([C])([c][c]c1[C][C]([C]([C])[C])Oc1[c])=O;209.1176:C([C])([c][c]c1[C][C](C([C])([C])[O])Oc1[c])=O;210.1229:C([C])(c([c][c][C][C]C([C])([C])[O])c([c])[O])=O;219.1025:C([C])(c1[c]c2[C][C](C([C])([C])[O])Oc2[c][c]1)=O 236.104858992 CNP0325359 C13H16O4 55.0178:[C3H3O]+;57.0702:[C4H6+2H]+H+;83.0491:[C5H8O-H]+;101.0607:[C5H10O2-H]+;107.0479:[C7H5O+H]+H+;109.0281:[C6H3O2+H]+H+;111.0445:[C6H6O2]+H+;125.06:[C7H10O2-H]+;135.0433:[C8H6O2]+H+;145.0175:[C9H6O2-H]+;153.0541:[C8H9O3]+;163.0387:[C9H6O3]+H+;181.1233:[C11H14O2+2H]+H+;191.1063:[C12H13O2+H]+H+;192.1093:[C12H13O2+2H]+H+;209.1176:[C12H15O3+H]+H+;210.1229:[C12H16O3+H]+H+;219.1025:[C13H14O3]+H+ UHFFFAOYSA JYQJCLCFUNEZCM 423.5092888873076 55.0178_72.7;57.0702_67.5;83.0491_142.7;101.0607_57.1;107.0479_55.8;109.0281_71.4;111.0445_519.0;125.06_142.7;135.0433_155.7;145.0175_53.2;153.0541_285.4;163.0387_119.4;181.1233_51.9;191.1063_389.2;192.1093_58.4;209.1176_999.0;210.1229_155.7;219.1025_68.8 18 32 792 792_CNP0325359 0.8287061571645726 0.6812666504033514 InChI=1S/C13H16O4/c1-5-6-10-7-11(15-3)13(17-9(2)14)12(8-10)16-4/h5,7-8H,1,6H2,2-4H3 1324.0;1572.0;1584.0;1772.0;1784.0;1584.0;1784.0;1584.0;1572.0;808.0;708.0;708.0;796.0;696.0;1303.0;1555.0;2167.0;843.0 2 55.0178:[c]([c])O[C];83.0491:[c]([C])[c][c]O[C];91.0542:[C](=[C])[C]c([c])[c][c];96.9945:[c]([c]O[C])O[C]=O;101.0607:[c]([c]O[C])[c]O[C];107.0479:[C](=[C])[C]c([c])[c][c][O];109.0281:c([c])([c][c]O[C])O[C];111.0445:c([c])([c][c]O[C])O[C];125.06:[c]([c][c]O[C])[c][c]O[C];135.0433:[c]1[c]c([c]c([c]1)O[C])O[C];153.0541:[c]1[c]c(c(c([c]1)O[C])[O])O[C];163.0387:C([C])(=O)Oc1[c][c][c][c]c1O[C];179.0228:[c]1[c]c(c(c([c]1)O[C])O[C]=O)O[C];181.0507:[c]1[c]c(c(c([c]1)O[C])O[C]=O)O[C];191.1063:[C](=[C])[C]c1[c][c]c(c([c]1)O[C])O[C][C];209.1176:[C]([C])c1[c]c(c(c([c]1)O[C])O[C][C])O[C];210.1229:[C](=[C])[C][c][c]c(c([c]O[C])O[C][C])O[C];219.1025:[C](=[C])[C]c1[c]c(c(c([c]1)O[C])O[C][C])O[C] 236.104858992 CNP0108921 C13H16O4 55.0178:[C3H4O-H]+;83.0491:[C5H6O]+H+;91.0542:[C7H6]+H+;96.9945:[C4H3O3-2H]+;101.0607:[C5H6O2+2H]+H+;107.0479:[C7H7O]+;109.0281:[C6H7O2-2H]+;111.0445:[C6H7O2]+;125.06:[C7H8O2]+H+;135.0433:[C8H8O2-H]+;153.0541:[C8H8O3]+H+;163.0387:[C9H7O3]+;179.0228:[C9H8O4-H]+;181.0507:[C9H8O4]+H+;191.1063:[C12H12O2+2H]+H+;209.1176:[C12H14O3+2H]+H+;210.1229:[C12H15O3+2H]+H+;219.1025:[C13H16O3-H]+ UHFFFAOYSA FDYLVSINANJYBC 422.3515158048736 55.0178_72.7;83.0491_142.7;91.0542_155.7;96.9945_55.8;101.0607_57.1;107.0479_55.8;109.0281_71.4;111.0445_519.0;125.06_142.7;135.0433_155.7;153.0541_285.4;163.0387_119.4;179.0228_77.8;181.0507_64.9;191.1063_389.2;209.1176_999.0;210.1229_155.7;219.1025_68.8 18 32 792 792_CNP0108921 0.8233097221465289 0.6791559135429245 InChI=1S/C13H16O4/c1-4-5-10-6-7-11(12(8-10)15-2)17-9-13(14)16-3/h4-8H,9H2,1-3H3 1303.0;1672.0;1324.0;1784.0;1772.0;1584.0;708.0;1684.0;1572.0;920.0;908.0;796.0;1572.0;708.0;808.0;708.0;1303.0;2067.0;2167.0;843.0 2 55.0178:[C]([C])O[C];83.0491:[c]([c])[c][c]O[C];91.0542:[C]([C])=[C]c([c][c])[c];96.9945:[c]([c])O[C]C(=O)[O];101.0607:c([c])([c]O[C])O[C];105.069:[C]([C])=[C]c([c][c][c])[c];107.0479:[c]1[c][c][c]c([c]1)O[C];109.0281:[c]([c])c(c([c])O[C])[O];111.0445:c([c])(c([c])O[C])O[C];119.0865:[C]([C])=[C]c1[c][c][c][c][c]1;125.06:[c]1[c][c][c]c(c1[O])O[C];135.0433:[c]1[c][c][c]c(c1O[C])O[C];153.0541:[c]([c][c][c])[c]O[C]C(=O)O[C];163.0387:[c]1[c][c][c][c]c1O[C]C(=O)O[C];179.0228:[c]1[c][c][c]c(c1O[C]C(=O)O[C])[O];181.0507:[c]1[c][c][c]c(c1O[C]C(=O)O[C])[O];191.1063:[C]([C])=[C]c1[c][c]c([c][c]1)O[C][C]O[C];209.1176:[C]([C])=[C][c][c]c(c([c])O[C][C]O[C])O[C];210.1229:[C]([C])=[C][c][c]c(c([c])O[C][C]O[C])O[C];219.1025:[C]([C])=[C]c1[c][c]c(c([c]1)O[C])O[C][C]O[C] 236.104858992 CNP0010869 C13H16O4 55.0178:[C3H5O-2H]+;83.0491:[C5H5O+H]+H+;91.0542:[C7H8-H]+;96.9945:[C4H3O3-2H]+;101.0607:[C5H6O2+2H]+H+;105.069:[C8H8]+H+;107.0479:[C7H6O]+H+;109.0281:[C6H6O2-H]+;111.0445:[C6H7O2]+;119.0865:[C9H8+2H]+H+;125.06:[C7H6O2+2H]+H+;135.0433:[C8H8O2-H]+;153.0541:[C8H8O3]+H+;163.0387:[C9H7O3]+;179.0228:[C9H8O4-H]+;181.0507:[C9H8O4]+H+;191.1063:[C12H12O2+2H]+H+;209.1176:[C12H15O3+H]+H+;210.1229:[C12H15O3+2H]+H+;219.1025:[C13H16O3-H]+ UHFFFAOYSA ADQWZZPCGOXVIC 421.04296369544807 55.0178_72.7;83.0491_142.7;91.0542_155.7;96.9945_55.8;101.0607_57.1;105.069_90.8;107.0479_55.8;109.0281_71.4;111.0445_519.0;119.0865_77.8;125.06_142.7;135.0433_155.7;153.0541_285.4;163.0387_119.4;179.0228_77.8;181.0507_64.9;191.1063_389.2;209.1176_999.0;210.1229_155.7;219.1025_68.8 20 32 792 792_CNP0010869 0.8056138869486551 0.6753660588645362 InChI=1S/C13H16O4/c1-4-7-16-12-6-5-11(8-13(12)15-3)9-17-10(2)14/h4-6,8H,1,7,9H2,2-3H3 1291.0;1224.0;1772.0;708.0;1572.0;1224.0;908.0;796.0;720.0;808.0;808.0;708.0;1303.0;1555.0;2167.0;843.0 2 55.0178:[C]([C])O[C];83.0491:[C](=[C])[C]O[c][c];101.0607:c([c])([c]O[C])O[C];107.0479:[c]1[c][c][c]c([c]1)O[C];109.0281:[c][c]c([c])[C]O[C]=O;111.0445:C([C])(=O)O[C]c([c])[c];125.06:[c]1[c][c][c]c(c1[O])O[C];135.0433:[c]1[c][c][c]c(c1O[C])O[C];153.0541:[c]1[c]c([c]c(c1[O])O[C])[C][O];163.0387:[c]1[c]c([c]c([c]1)O[C])[C]O[C]=O;179.0228:[c]1[c]c([c]c(c1[O])O[C])[C]O[C]=O;181.0507:[c]1[c]c([c]c(c1[O])O[C])[C]O[C]=O;191.1063:[C](=[C])[C]Oc1[c][c]c([c][c]1)[C]O[C][C];209.1176:[c]1[c]c([c]c(c1O[C][C])O[C])[C]O[C][C];210.1229:[C](=[C])[C]Oc([c])c([c][c][C]O[C][C])O[C];219.1025:[C](=[C])[C]Oc1[c][c]c([c]c1O[C])[C]O[C][C] 236.104858992 CNP0372343 C13H16O4 55.0178:[C3H5O-2H]+;83.0491:[C5H6O]+H+;101.0607:[C5H6O2+2H]+H+;107.0479:[C7H6O]+H+;109.0281:[C6H5O2]+;111.0445:[C6H7O2]+;125.06:[C7H6O2+2H]+H+;135.0433:[C8H8O2-H]+;153.0541:[C8H8O3]+H+;163.0387:[C9H8O3-H]+;179.0228:[C9H8O4-H]+;181.0507:[C9H8O4]+H+;191.1063:[C12H12O2+2H]+H+;209.1176:[C12H14O3+2H]+H+;210.1229:[C12H15O3+2H]+H+;219.1025:[C13H16O3-H]+ UHFFFAOYSA PMCRUVXPKPYGIA 418.693441864092 55.0178_72.7;83.0491_142.7;101.0607_57.1;107.0479_55.8;109.0281_71.4;111.0445_519.0;125.06_142.7;135.0433_155.7;153.0541_285.4;163.0387_119.4;179.0228_77.8;181.0507_64.9;191.1063_389.2;209.1176_999.0;210.1229_155.7;219.1025_68.8 16 32 792 792_CNP0372343 0.797216006794265 0.6568530489145101 InChI=1S/C13H16O4/c1-7(14)8-4-5-10-9(6-8)11(15)12(17-10)13(2,3)16/h4-6,11-12,15-16H,1-3H3 1224.0;1168.0;808.0;1651.0;1156.0;1572.0;1672.0;1584.0;696.0;1068.0;1572.0;696.0;1439.0;1539.0;1584.0;1684.0;360.0 2 55.0178:C([C])([c])=O;83.0491:[C]([C])C([C])([C])[O];101.0607:[C]([C][O])C([C])([C])[O];105.069:[c]1[c]c([c][c][c]1)[C][C];107.0479:[c]1[c][c][c]c([c]1)[C][O];109.0281:c1([c])c([c])O[C][C]1[O];111.0445:c1([c])c([c])O[C][C]1[O];125.06:[c]1[c][C][C](C([C])([C])[O])O1;135.0433:[c]1[c][c][c]c2c1O[C][C]2[O];145.0175:[c]1[c]c([c]c(c1[O])[C])C([C])=O;153.0541:c1([c])c([c])O[C]([C]1[O])[C]([C])[O];163.0387:[c]1[c]c([c]c2c1O[C][C]2[O])[C]=O;191.1063:[c]1[c]c([c][c]c1O[C]C([C])([C])[O])[C][C];192.1093:[c]1[c]c([c][c]c1O[C]C([C])([C])[O])[C][C];209.1176:[c][c]c([c][c][C]([C]C([C])([C])[O])[O])C([C])=O;210.1229:[c][c]c([c][c][C]([C]C([C])([C])[O])[O])C([C])=O;219.1025:[c]1[c]c([c]c2c1O[C]([C]2)C([C])([C])[O])C([C])=O 236.104858992 CNP0303858 C13H16O4 55.0178:[C3H3O]+;83.0491:[C5H8O-H]+;101.0607:[C5H10O2-H]+;105.069:[C8H6+2H]+H+;107.0479:[C7H5O+H]+H+;109.0281:[C6H5O2]+;111.0445:[C6H5O2+H]+H+;125.06:[C7H8O2]+H+;135.0433:[C8H6O2]+H+;145.0175:[C9H5O2]+;153.0541:[C8H9O3]+;163.0387:[C9H6O3]+H+;191.1063:[C12H14O2]+H+;192.1093:[C12H14O2+H]+H+;209.1176:[C12H16O3]+H+;210.1229:[C12H16O3+H]+H+;219.1025:[C13H14O3]+H+ UHFFFAOYSA XFIALOBGPJCAMB 407.21629439199 55.0178_72.7;83.0491_142.7;101.0607_57.1;105.069_90.8;107.0479_55.8;109.0281_71.4;111.0445_519.0;125.06_142.7;135.0433_155.7;145.0175_53.2;153.0541_285.4;163.0387_119.4;191.1063_389.2;192.1093_58.4;209.1176_999.0;210.1229_155.7;219.1025_68.8 17 32 792 792_CNP0303858 0.8082093826237238 0.6543446421731322 InChI=1S/C13H16O4/c1-8(15)9-3-4-11-10(5-9)6-12(17-11)13(2,16)7-14/h3-5,12,14,16H,6-7H2,1-2H3 908.0;1168.0;1156.0;808.0;1651.0;1156.0;1672.0;1572.0;1651.0;1584.0;708.0;796.0;1572.0;1168.0;1268.0;1584.0;1684.0;360.0 2 55.0178:[C]([C])([C])[O];83.0491:[C]([C])C([C])([C])[O];91.0542:[c]1[c][c][c]c([C])[c]1;101.0607:[C]([C])C([C])([C][O])[O];105.069:[c]1[c]c([c][c][c]1)[C][C];107.0479:[c]1[c][c][c]c([C])c1[O];109.0281:[c]1[C][C]([C]([C])[O])O[c]1;111.0445:[c]1[C][C]([C]([C])[O])O[c]1;119.0865:[c]1[c]c([c]c([C])[c]1)[C][C];125.06:[c]1[C][C](C([C])([C])[O])O[c]1;135.0433:[c]1[c]c([c][c]c1[O])C([C])=O;145.0175:[c]1[c]c([c]c2[C][C]Oc12)[C]=O;153.0541:c1([c])[C][C]([C]([C][O])[O])Oc1[c];191.1063:[c]1[c]c([c]c([C][C][C]([C])[O])[c]1)C([C])=O;192.1093:[c]1[c]c([c]c([C][C][C]([C])[O])[c]1)C([C])=O;209.1176:[c][c]c([c][c][C][C]C([C])([C][O])[O])C([C])=O;210.1229:[c][c]c([c][c][C][C]C([C])([C][O])[O])C([C])=O;219.1025:[c]1[c]c([c]c2[C][C](C([C])([C])[O])Oc12)C([C])=O 236.104858992 CNP0307581 C13H16O4 55.0178:[C3H5O-2H]+;83.0491:[C5H8O-H]+;91.0542:[C7H5+H]+H+;101.0607:[C5H10O2-H]+;105.069:[C8H6+2H]+H+;107.0479:[C7H5O+H]+H+;109.0281:[C6H6O2-H]+;111.0445:[C6H6O2]+H+;119.0865:[C9H8+2H]+H+;125.06:[C7H8O2]+H+;135.0433:[C8H6O2]+H+;145.0175:[C9H6O2-H]+;153.0541:[C8H9O3]+;191.1063:[C12H13O2+H]+H+;192.1093:[C12H13O2+2H]+H+;209.1176:[C12H16O3]+H+;210.1229:[C12H16O3+H]+H+;219.1025:[C13H14O3]+H+ UHFFFAOYSA ZKFODOHWZZQYEH 405.661206690502 55.0178_72.7;83.0491_142.7;91.0542_155.7;101.0607_57.1;105.069_90.8;107.0479_55.8;109.0281_71.4;111.0445_519.0;119.0865_77.8;125.06_142.7;135.0433_155.7;145.0175_53.2;153.0541_285.4;191.1063_389.2;192.1093_58.4;209.1176_999.0;210.1229_155.7;219.1025_68.8 18 32 792 792_CNP0307581 0.8012134818428762 0.6523023018458196 InChI=1S/C13H16O4/c1-5-6-10(14)13-11(16-3)7-9(15-2)8-12(13)17-4/h5-8H,1-4H3 696.0;1324.0;1324.0;1684.0;1572.0;1324.0;1224.0;708.0;708.0;708.0;808.0;708.0;1303.0;2067.0;2167.0;843.0 2 55.0178:[C](=[C])[C]=O;83.0491:[C]([C])=[C]C([c])=O;101.0607:[c]([c][c]O[C])O[C];107.0479:[C]([C])=[C]C([c][c][c])=O;109.0281:[C](=[C])C([c][c]O[C])=O;111.0445:c([c])([c][c]O[C])O[C];125.06:[C]([C])=[C]C([c][c]O[C])=O;135.0433:[c]1[c]c([c]c([c]1)O[C])O[C];153.0541:c1([c]c([c]c([c]1)O[C])O[C])[O];163.0387:[c]1[c]c(c([C]=O)c([c]1)O[C])O[C];179.0228:c1([c]c(c([C]=O)c([c]1)O[C])O[C])[O];181.0507:c1([c]c(c([C]=O)c([c]1)O[C])O[C])[O];191.1063:[C]([C])=[C][C]c1c([c][c][c]c1O[C])O[C];209.1176:[C]([C])=[C][C]c([c]O[C])c([c][c]O[C])O[C];210.1229:[C]([C])=[C][C]c([c]O[C])c([c][c]O[C])O[C];219.1025:[C]([C])=[C][C]c1c([c]c([c]c1O[C])O[C])O[C] 236.104858992 CNP0404366 C13H16O4 55.0178:[C3H2O]+H+;83.0491:[C5H5O+H]+H+;101.0607:[C5H7O2+H]+H+;107.0479:[C7H5O+H]+H+;109.0281:[C6H5O2]+;111.0445:[C6H8O2-H]+;125.06:[C7H8O2]+H+;135.0433:[C8H7O2]+;153.0541:[C8H8O3]+H+;163.0387:[C9H7O3]+;179.0228:[C9H8O4-H]+;181.0507:[C9H8O4]+H+;191.1063:[C12H12O2+2H]+H+;209.1176:[C12H15O3+H]+H+;210.1229:[C12H15O3+2H]+H+;219.1025:[C13H16O3-H]+ UHFFFAOYSA ZJNUBHSFFWAWTP 404.3950570374709 55.0178_72.7;83.0491_142.7;101.0607_57.1;107.0479_55.8;109.0281_71.4;111.0445_519.0;125.06_142.7;135.0433_155.7;153.0541_285.4;163.0387_119.4;179.0228_77.8;181.0507_64.9;191.1063_389.2;209.1176_999.0;210.1229_155.7;219.1025_68.8 16 32 792 792_CNP0404366 0.7926974969288846 0.603623491200135 InChI=1S/C13H16O4/c1-13(2,16)12-6-9-5-8(10(15)7-14)3-4-11(9)17-12/h3-6,10,14-16H,7H2,1-2H3 1572.0;1455.0;1903.0;1324.0;1584.0;1572.0;1324.0;1224.0;1455.0;796.0;1355.0;1672.0;1934.0;2034.0;1967.0;2067.0;360.0 2 55.0178:[c]([c])[C][O];83.0491:[c]([c])C([C])([C])[O];91.0542:[c]1[c][c][c]c([c])[c]1;101.0607:c([c])([c])[C]([C][O])[O];107.0479:[c]1[c]c([C]([C])[C])o[c]1;109.0281:[c]1[c]c([C]([C])[O])o[c]1;111.0445:[c][c]c([c])[C]([C][O])[O];125.06:[c]1[c]c(C([C])([C])[O])o[c]1;135.0433:[c]1[c]c([c][c][c]1)[C]([C][O])[O];145.0175:[c]1[c]c([c]c2[c][c]oc12)[C][O];153.0541:[c]1[c]c([c][c]c1o)[C]([C][O])[O];163.0387:[c]([c]c1[c][c]oc1[c])[C]([C][O])[O];191.1063:[c]1[c]c([c]c([c][c]C([C])([C])[O])[c]1)[C][O];192.1093:[c]1[c]c([c]c([c][c]C([C])([C])[O])[c]1)[C][O];209.1176:[c][c]c([c][c][c][c]C([C])([C])[O])[C]([C][O])[O];210.1229:[c][c]c([c][c][c][c]C([C])([C])[O])[C]([C][O])[O];219.1025:[c]1[c]c([c]c2[c]c(C([C])([C])[O])oc12)[C]([C])[O] 236.104858992 CNP0316652 C13H16O4 55.0178:[C3H2O]+H+;83.0491:[C5H8O-H]+;91.0542:[C7H4+2H]+H+;101.0607:[C5H7O2+H]+H+;107.0479:[C7H6O]+H+;109.0281:[C6H5O2]+;111.0445:[C6H8O2-H]+;125.06:[C7H8O2]+H+;135.0433:[C8H8O2-H]+;145.0175:[C9H6O2-H]+;153.0541:[C8H8O3]+H+;163.0387:[C9H8O3-H]+;191.1063:[C12H13O2+H]+H+;192.1093:[C12H13O2+2H]+H+;209.1176:[C12H16O3]+H+;210.1229:[C12H16O3+H]+H+;219.1025:[C13H14O3]+H+ UHFFFAOYSA SHLOVMJTBKBUOL 374.21661009366295 55.0178_72.7;83.0491_142.7;91.0542_155.7;101.0607_57.1;107.0479_55.8;109.0281_71.4;111.0445_519.0;125.06_142.7;135.0433_155.7;145.0175_53.2;153.0541_285.4;163.0387_119.4;191.1063_389.2;192.1093_58.4;209.1176_999.0;210.1229_155.7;219.1025_68.8 17 32 792 792_CNP0316652 0.7334451187221767 0.5917728305749776 InChI=1S/C13H16O4/c1-5-17-13(15)10-6-8(2)12(9(3)14)11(7-10)16-4/h6-7H,5H2,1-4H3 1224.0;1224.0;1572.0;1584.0;1224.0;1224.0;1584.0;1324.0;808.0;1684.0;1572.0;1303.0;2067.0;2167.0;843.0 2 55.0178:C([C])([c])=O;83.0491:[c]([C])[c]C([C])=O;107.0479:c([C])([c][c])[c]C([C])=O;109.0281:c([c])([c][c]O[C])[C]=O;111.0445:[C]([C])OC(c([c])[c])=O;125.06:[c]([C])c(C([C])=O)[c]O[C];135.0433:c([C])([c][c][C]=O)[c]C([C])=O;153.0541:[C]([C])OC(c([c])[c][c]O[C])=O;163.0387:c1([C])[c]c([c]c([c]1)O[C])C(=O)[O];179.0228:C([C])([c]c([c]c([c])C(=O)[O])O[C])=O;181.0507:C([C])([c]c([c][c]C(=O)O[C])O[C])=O;191.1063:[C]([C])OC(c1[c]c([C])c([C][C])[c][c]1)=O;209.1176:[C]([C])OC([c][c]c(c([c][C])[C][C])O[C])=O;210.1229:[C]([C])OC([c][c]c(c([c][C])[C][C])O[C])=O;219.1025:[C]([C])OC(c1[c]c([C])c([C][C])c([c]1)O[C])=O 236.104858992 CNP0326421 C13H16O4 55.0178:[C3H3O]+;83.0491:[C5H6O]+H+;107.0479:[C7H7O]+;109.0281:[C6H5O2]+;111.0445:[C6H7O2]+;125.06:[C7H9O2]+;135.0433:[C8H7O2]+;153.0541:[C8H10O3-H]+;163.0387:[C9H8O3-H]+;179.0228:[C9H8O4-H]+;181.0507:[C9H9O4]+;191.1063:[C12H12O2+2H]+H+;209.1176:[C12H15O3+H]+H+;210.1229:[C12H15O3+2H]+H+;219.1025:[C13H16O3-H]+ UHFFFAOYSA VXAXFCKIXFBSSM 366.86978858792656 55.0178_72.7;83.0491_142.7;107.0479_55.8;109.0281_71.4;111.0445_519.0;125.06_142.7;135.0433_155.7;153.0541_285.4;163.0387_119.4;179.0228_77.8;181.0507_64.9;191.1063_389.2;209.1176_999.0;210.1229_155.7;219.1025_68.8 15 32 792 792_CNP0326421 0.750637504196666 0.5737951301388848 InChI=1S/C13H16O4/c1-4-13(17-10(3)15)11-5-7-12(8-6-11)16-9(2)14/h5-8,13H,4H2,1-3H3 1584.0;1784.0;1291.0;1784.0;348.0;1684.0;1784.0;1324.0;1784.0;1224.0;720.0;1324.0;348.0;808.0;1203.0;1772.0;1572.0;2067.0;2167.0;843.0 2 55.0178:c([c])([c])[O];57.0702:[C]([C])[C][c];83.0491:[C]([C])[C]O[C][C];91.0542:[C]([C])[C]c([c])[c][c];101.0607:[C]([C])[C]OC([C])=O;105.069:[C]([C])[C]c([c][c])[c][c];107.0479:[C]([C])[C](c([c])[c][c])[O];109.0281:[c]([c])c([c])OC([C])=O;109.1007:[C]([C])[C]c([c][c])[c][c];111.0445:[c]([c])c([c])OC([C])=O;119.0865:[C]([C])[C]c1[c][c][c][c][c]1;125.06:[C]([C])[C]([c][c])OC([C])=O;135.0433:[c]1[c][c][c][c]c1OC([C])=O;163.0387:[c]1[c]c([c][c]c1[O])[C]OC([C])=O;163.1102:[C]([C])[C]c1[c][c]c([c][c]1)O[C][C];179.0228:[c]([c][c][C]OC([C])=O)[c]OC([C])=O;181.0507:[c]([c][c][C]OC([C])=O)[c]OC([C])=O;209.1176:[C]([C])[C]([c][c][c]c([c])O[C][C])OC([C])=O;210.1229:[C]([C])[C]([c][c][c]c([c])O[C][C])OC([C])=O;219.1025:[C]([C])[C](c1[c][c]c([c][c]1)O[C][C])OC([C])=O 236.104858992 CNP0320247 C13H16O4 55.0178:[C3H2O]+H+;57.0702:[C4H6+2H]+H+;83.0491:[C5H9O-2H]+;91.0542:[C7H9-2H]+;101.0607:[C5H9O2]+;105.069:[C8H10-H]+;107.0479:[C7H9O-2H]+;109.0281:[C6H6O2-H]+;109.1007:[C8H10+2H]+H+;111.0445:[C6H6O2]+H+;119.0865:[C9H10]+H+;125.06:[C7H10O2-H]+;135.0433:[C8H7O2]+;163.0387:[C9H8O3-H]+;163.1102:[C11H13O+H]+H+;179.0228:[C9H9O4-2H]+;181.0507:[C9H9O4]+;209.1176:[C12H15O3+H]+H+;210.1229:[C12H15O3+2H]+H+;219.1025:[C13H16O3-H]+ UHFFFAOYSA UAWHZODFGAHJCC 355.72450645005256 55.0178_72.7;57.0702_67.5;83.0491_142.7;91.0542_155.7;101.0607_57.1;105.069_90.8;107.0479_55.8;109.0281_71.4;109.1007_55.8;111.0445_519.0;119.0865_77.8;125.06_142.7;135.0433_155.7;163.0387_119.4;163.1102_72.7;179.0228_77.8;181.0507_64.9;209.1176_999.0;210.1229_155.7;219.1025_68.8 20 32 792 792_CNP0320247 0.7506482179627639 0.5642797117713657 InChI=1S/C13H16O4/c1-10(14)17-8-4-5-11-6-7-12(15-2)13(9-11)16-3/h4-7,9H,8H2,1-3H3 808.0;1091.0;1584.0;448.0;808.0;1572.0;1224.0;908.0;972.0;1572.0;1772.0;1303.0;2067.0;2167.0;843.0 2 55.0178:[C]=[C][C][O];83.0491:[C]=[C][C]O[C][C];91.0542:[C](=[C][C])c([c][c])[c];101.0607:[C]=[C][C]OC([C])=O;107.0479:[c]1[c][c][c]c([c]1)O[C];109.0281:[C](=[C][C]O[C]=O)[c][c];111.0445:[C](=[C][C]OC([C])=O)[c];125.06:[c]1[c][c][c]c(c1[O])O[C];135.0433:[c]1[c]c([C])[c]c(c1[O])O[C];153.0541:[C](=[C][C]O[C]=O)[c][c][c]O[C];163.0387:[C](=[C][C]O[C]=O)[c][c][c][c]O[C];191.1063:[C](=[C][C]O[C][C])c1[c][c][c]c([c]1)O[C];209.1176:[C](=[C][C]O[C][C])[c][c]c(c([c])O[C])O[C];210.1229:[C](=[C][C]O[C][C])[c][c]c(c([c])O[C])O[C];219.1025:[C](=[C][C]O[C][C])c1[c][c]c(c([c]1)O[C])O[C] 236.104858992 CNP0330794 C13H16O4 55.0178:[C3H4O-H]+;83.0491:[C5H7O]+;91.0542:[C7H7]+;101.0607:[C5H7O2+H]+H+;107.0479:[C7H5O+H]+H+;109.0281:[C6H5O2]+;111.0445:[C6H7O2]+;125.06:[C7H6O2+2H]+H+;135.0433:[C8H7O2]+;153.0541:[C8H8O3]+H+;163.0387:[C9H9O3-2H]+;191.1063:[C12H12O2+2H]+H+;209.1176:[C12H15O3+H]+H+;210.1229:[C12H15O3+2H]+H+;219.1025:[C13H16O3-H]+ UHFFFAOYSA MVLZLHBOBVWBQS 349.8254192590682 55.0178_72.7;83.0491_142.7;91.0542_155.7;101.0607_57.1;107.0479_55.8;109.0281_71.4;111.0445_519.0;125.06_142.7;135.0433_155.7;153.0541_285.4;163.0387_119.4;191.1063_389.2;209.1176_999.0;210.1229_155.7;219.1025_68.8 15 32 792 792_CNP0330794 0.7596888038858882 0.4980354510212398 InChI=1S/C13H16O4/c1-9(16-10(2)14)13(17-11(3)15)12-7-5-4-6-8-12/h4-9,13H,1-3H3 708.0;708.0;708.0;1672.0;1572.0;720.0;1584.0;696.0;1684.0;1203.0;1672.0;2067.0;2167.0;843.0 2 91.0542:[c]1[c][c][c]c([c]1)[C];101.0607:[C]([C])[C]OC([C])=O;107.0479:[c]1[c][c][c]c([c]1)[C][O];109.0281:[c]([c])[c][C]OC([C])=O;111.0445:[c]([c])[c][C]OC([C])=O;119.0865:[c]1[c][c][c]c([c]1)[C][C][C];125.06:[C]([C])[C]([c][c])OC([C])=O;135.0433:[c]1[c][c][c]c([c]1)[C]O[C]=O;153.0541:[c]([c])[c][C]([C]([C])[O])OC([C])=O;163.1102:[c]1[c][c][c]c([c]1)[C][C]([C])O[C][C];181.0507:[c]([c])[c][C]([C]OC([C])=O)OC([C])=O;209.1176:[c]([c])c([c][c])[C]([C]([C])O[C][C])OC([C])=O;210.1229:[c]([c])c([c][c])[C]([C]([C])O[C][C])OC([C])=O;219.1025:[c]1[c][c][c]c([c]1)[C]([C]([C])O[C][C])OC([C])=O 236.104858992 CNP0129402 C13H16O4 91.0542:[C7H6]+H+;101.0607:[C5H8O2]+H+;107.0479:[C7H6O]+H+;109.0281:[C6H6O2-H]+;111.0445:[C6H6O2]+H+;119.0865:[C9H10]+H+;125.06:[C7H9O2]+;135.0433:[C8H6O2]+H+;153.0541:[C8H10O3-H]+;163.1102:[C11H13O+H]+H+;181.0507:[C9H10O4-H]+;209.1176:[C12H15O3+H]+H+;210.1229:[C12H15O3+2H]+H+;219.1025:[C13H16O3-H]+ UHFFFAOYSA QGWDFOUZWCUWLS 308.7572649253369 91.0542_155.7;101.0607_57.1;107.0479_55.8;109.0281_71.4;111.0445_519.0;119.0865_77.8;125.06_142.7;135.0433_155.7;153.0541_285.4;163.1102_72.7;181.0507_64.9;209.1176_999.0;210.1229_155.7;219.1025_68.8 14 32 792 792_CNP0129402 0.6889170885904848 0.4608595997666029 InChI=1S/C13H16O4/c1-9(12-7-5-4-6-8-12)13(16-10(2)14)17-11(3)15/h4-9,13H,1-3H3 696.0;1684.0;708.0;1203.0;348.0;1672.0;1684.0;2067.0;720.0;2167.0;843.0;1584.0 2 91.0542:[c]1[c][c][c]c([c]1)[C];101.0607:[C]([C])[C]OC([C])=O;105.069:[c]1[c][c][c]c([c]1)[C][C];111.0445:[C]([C])([c])[C]OC([C])=O;119.0865:[c]1[c][c][c]c([c]1)[C]([C])[C];125.06:[C]([C])([c][c])[C]OC([C])=O;153.0541:[c]([c])[c][C]([C])[C]([O])OC([C])=O;163.1102:[c]1[c][c][c]c([c]1)[C]([C])[C]O[C][C];181.0507:[c]([c])[c][C][C](OC([C])=O)OC([C])=O;209.1176:[c]([c])c([c][c])[C]([C])[C](O[C][C])OC([C])=O;210.1229:[c]([c])c([c][c])[C]([C])[C](O[C][C])OC([C])=O;219.1025:[c]1[c][c][c]c([c]1)[C]([C])[C](O[C][C])OC([C])=O 236.104858992 CNP0076337 C13H16O4 91.0542:[C7H6]+H+;101.0607:[C5H8O2]+H+;105.069:[C8H9]+;111.0445:[C6H8O2-H]+;119.0865:[C9H10]+H+;125.06:[C7H9O2]+;153.0541:[C8H10O3-H]+;163.1102:[C11H13O+H]+H+;181.0507:[C9H10O4-H]+;209.1176:[C12H15O3+H]+H+;210.1229:[C12H15O3+2H]+H+;219.1025:[C13H16O3-H]+ UHFFFAOYSA ZBGDNICKLCRTBW 285.7100819765807 91.0542_155.7;101.0607_57.1;105.069_90.8;111.0445_519.0;119.0865_77.8;125.06_142.7;153.0541_285.4;163.1102_72.7;181.0507_64.9;209.1176_999.0;210.1229_155.7;219.1025_68.8 12 32 792 792_CNP0076337 0.6597645754044552 0.3094500593011485 InChI=1S/C9H20N2OS2/c10-7-14-6-5-8(13)3-1-2-4-9(11)12/h8,13H,1-7,10H2,(H2,11,12) 1161.0;696.0;820.0;1161.0;620.0;348.0;720.0;448.0;820.0;720.0;720.0;360.0 2 55.0178:[C]([C])[C][O];57.0702:[C]([C][C])[C];83.0491:[C]([C][C])[C][C][O];91.0542:[C]([C])S[C][N];102.9718:[C]([C][C][S])[S];105.069:[C]([C][C])S[C][N];119.0865:[C]([C][C][C])S[C][N];145.0175:[C][C][C][C]([C][C][S])[S];145.1023:[C][C][C][C][C][C]S[C][N];161.1315:[C]([C][C][C][C][C]S[C][N])[C];163.0387:[C]([C])[C]([C][C]S[C][N])[S];219.1025:[C]([C][C][C]([C][C]S[C][N])[S])[C][C]=[N] 236.10170526 CNP0273593 C9H20N2OS2 55.0178:[C3H5O-2H]+;57.0702:[C4H8]+H+;83.0491:[C5H9O-2H]+;91.0542:[C3H8NS]+H+;102.9718:[C3H5S2-2H]+;105.069:[C4H9NS+H]+H+;119.0865:[C5H11NS+H]+H+;145.0175:[C6H11S2-2H]+;145.1023:[C7H15NS]+;161.1315:[C8H17NS+H]+H+;163.0387:[C6H14NS2-H]+;219.1025:[C9H18N2S2]+H+ UHFFFAOYSA KALYVIJGKPJBQV 191.8436804948072 55.0178_72.7;57.0702_67.5;83.0491_142.7;91.0542_155.7;102.9718_92.1;105.069_90.8;119.0865_77.8;145.0175_53.2;145.1023_54.5;161.1315_129.7;163.0387_119.4;219.1025_68.8 12 32 792 792_CNP0273593 0.5427684406083964 0.2989866008339438 InChI=1S/C14H12N4/c15-14-13(11-7-3-1-4-8-11)16-17-18(14)12-9-5-2-6-10-12/h1-10H,15H2 1426.0;2345.0;1325.0;2245.0;1022.0;1122.0 2 55.0178:[N][c]n[n];83.0491:[c]([c])-n([c][N])[n];91.0542:[c]1[c][c][c]c([c]1)-[c];107.0479:[c]([c])c([c])-n([c][N])[n];209.1176:[c]1[c][c][c]c([c]1)-[c]c([N])n-c2[c][c][c][c][c]2;210.1229:[c]1[c][c][c]c([c]1)-[c]c([N])n-c2[c][c][c][c][c]2 236.106196384 CNP0063259 C14H12N4 55.0178:[CH2N3-H]+;83.0491:[C3H3N3+H]+H+;91.0542:[C7H5+H]+H+;107.0479:[C5H5N3]+;209.1176:[C14H12N2]+H+;210.1229:[C14H12N2+H]+H+ UHFFFAOYSA FUCABBOUCNJYAH 185.356855487934 55.0178_72.7;83.0491_142.7;91.0542_155.7;107.0479_55.8;209.1176_999.0;210.1229_155.7 6 32 792 792_CNP0063259 0.5381174232330979 1.0 InChI=1S/C17H29NO5/c1-12(2)9-17(21,16(20)22-3)10-15(19)23-11-13-6-8-18-7-4-5-14(13)18/h12-14,21H,4-11H2,1-3H3 348.0;448.0;796.0;896.0;796.0;808.0;708.0;908.0;708.0;808.0;708.0;708.0;808.0;460.0;908.0;448.0;348.0;348.0;1291.0 2 57.0697:[C]([C])([C])[C];101.0227:[C]([C])(C(=O)O[C])[O];111.0438:[C]([C])([C])[C][C]([C]=O)[O];112.0474:[C]([C])([C])[C][C]([C]=O)[O];125.0594:[C]([C])([C])[C]C([C])([C]=O)[O];164.1167:[C]1[C][C]N2[C][C][C]([C]O[C][C])[C]12;181.1223:[C]1[C][C]N2[C][C][C]([C]OC([C])=O)[C]12;209.117:[C]1[C][C]N2[C][C][C]([C]OC([C][C][O])=O)[C]12;210.1207:[C]1[C][C]N2[C][C][C]([C]OC([C][C][O])=O)[C]12;237.1116:[C]1[C][C]N2[C][C][C]([C]OC([C][C]([C]=O)[O])=O)[C]12;238.1151:[C]1[C][C]N2[C][C][C]([C]OC([C][C]([C]=O)[O])=O)[C]12;239.117:[C]1[C][C]N2[C][C][C]([C]OC([C][C]([C]=O)[O])=O)[C]12;255.1224:[C]1[C][C]N2[C][C][C]([C]OC([C][C](C(=O)[O])[O])=O)[C]12;256.1256:[C]1[C][C]N2[C][C][C]([C]OC([C][C](C(=O)[O])[O])=O)[C]12;293.1741:[C]1[C][C]N2[C][C][C]([C]OC([C][C]([C][C][C])C(=O)O[C])=O)[C]12;294.1764:[C]1[C][C]N2[C][C][C]([C]OC([C]C([C][C]([C])[C])([C]=O)[O])=O)[C]12;311.1852:[C]1[C][C]N2[C][C][C]([C]OC([C]C([C][C][C])(C(=O)O[C])[O])=O)[C]12;312.1888:[C]1[C][C]N2[C][C][C]([C]OC([C]C([C][C][C])(C(=O)O[C])[O])=O)[C]12;313.1922:[C]1[C][C]N2[C][C][C]([C]OC([C]C([C][C][C])(C(=O)O[C])[O])=O)[C]12 327.204573028 CNP0142989 C17H29NO5 57.0697:[C4H9]+;101.0227:[C4H6O3-H]+;111.0438:[C6H9O2-2H]+;112.0474:[C6H9O2-H]+;125.0594:[C7H11O2-2H]+;164.1167:[C10H16NO-2H]+;181.1223:[C10H16NO2-H]+;209.117:[C11H17NO3-2H]+;210.1207:[C11H17NO3-H]+;237.1116:[C12H16NO4-H]+;238.1151:[C12H16NO4]+;239.117:[C12H16NO4]+H+;255.1224:[C12H17NO5]+;256.1256:[C12H17NO5]+H+;293.1741:[C16H24NO4-H]+;294.1764:[C16H25NO4-H]+;311.1852:[C16H26NO5-H]+;312.1888:[C16H26NO5]+;313.1922:[C16H26NO5]+H+ UHFFFAOYSA NKZJCHCKRDGVKG 540.016609968906 57.0697_33.7;101.0227_7.1;111.0438_112.2;112.0474_11.2;125.0594_33.7;164.1167_6.8;181.1223_30.3;209.117_314.3;210.1207_25.8;237.1116_999.0;238.1151_123.5;239.117_12.3;255.1224_505.1;256.1256_49.4;293.1741_123.5;294.1764_31.4;311.1852_359.2;312.1888_44.9;313.1922_8.5 19 57 793 793_CNP0142989 1.0 0.9041344427377856 InChI=1S/C17H29NO5/c1-10(2)12-7-6-11(3)8-13(12)16(20)18-14(17(21)23-5)9-15(19)22-4/h10-14H,6-9H2,1-5H3,(H,18,20) 696.0;1244.0;1291.0;1409.0;796.0;1409.0;896.0;796.0;1244.0;1256.0;1156.0;1056.0;1144.0;796.0;820.0;808.0;460.0;448.0;348.0;348.0;1144.0 2 57.0697:[C]([C])([C])[C];83.0491:[C]([C])[C][C][C][O];95.0863:[C]1[C][C]([C])[C][C][C]1;97.0645:[C]([C])([C])[C][C][C][O];109.1018:[C]([C][C]([C])[C])[C][C][C];158.0715:[C]([C])C(=N[C]([C])C(=O)O[C])[O];173.0938:[C]([C])[C][C]C(=N[C]C(=O)O[C])[O];175.0742:[C]([C][C]O[C])(C(=O)O[C])N=[C][O];209.117:[C]1[C][C]([C])[C][C]([C]1)C(=N[C]C(=O)O[C])[O];210.1207:[C]1[C][C]([C])[C][C]([C]1)C(=N[C]C(=O)O[C])[O];237.1116:[C]([C])([C])[C]([C])[C]C(=N[C]([C][C]=O)C(=O)O[C])[O];238.1151:[C]([C])([C])[C]([C])[C]C(=N[C]([C][C]=O)C(=O)O[C])[O];239.117:[C]([C])([C])[C]([C])[C]C(=N[C]([C][C]=O)C(=O)O[C])[O];255.1224:[C]([C])[C][C]([C])C(=N[C]([C]C(=O)O[C])C(=O)O[C])[O];256.1256:[C]([C])([C])[C][C]C(=N[C]([C]C(=O)O[C])C(=O)O[C])[O];265.1752:[C]1[C][C]([C])[C][C]([C]1[C]([C])[C])C(=N[C]([C][C]=O)[C]=O)[O];293.1741:[C]1[C][C]([C])[C][C]([C]1[C][C])[C]=N[C]([C]C(=O)O[C])C(=O)O[C];294.1764:[C]1[C][C]([C])[C][C]([C]1[C]([C])[C])C(=N[C]([C][C]=O)C(=O)O[C])[O];311.1852:[C]1[C][C]([C])[C][C]([C]1[C][C])C(=N[C]([C]C(=O)O[C])C(=O)O[C])[O];312.1888:[C]1[C][C]([C])[C][C]([C]1[C][C])C(=N[C]([C]C(=O)O[C])C(=O)O[C])[O];313.1922:[C]1[C][C]([C])[C][C]([C]1[C][C])C(=N[C]([C]C(=O)O[C])C(=O)O[C])[O] 327.204573028 CNP0169230 C17H29NO5 57.0697:[C4H8]+H+;83.0491:[C5H8O-H]+;95.0863:[C7H12-H]+;97.0645:[C6H10O-H]+;109.1018:[C8H15-2H]+;158.0715:[C7H10NO3+H]+H+;173.0938:[C8H12NO3+2H]+H+;175.0742:[C7H10NO4+2H]+H+;209.117:[C11H17NO3-2H]+;210.1207:[C11H17NO3-H]+;237.1116:[C12H17NO4-2H]+;238.1151:[C12H17NO4-H]+;239.117:[C12H17NO4]+;255.1224:[C12H18NO5-H]+;256.1256:[C12H19NO5-H]+;265.1752:[C15H21NO3+H]+H+;293.1741:[C16H24NO4-H]+;294.1764:[C16H25NO4-H]+;311.1852:[C16H26NO5-H]+;312.1888:[C16H26NO5]+;313.1922:[C16H26NO5]+H+ UHFFFAOYSA LMYZZFMHOYGRJD 488.24761672338497 57.0697_33.7;83.0491_38.2;95.0863_4.7;97.0645_10.6;109.1018_5.2;158.0715_4.5;173.0938_5.2;175.0742_12.3;209.117_314.3;210.1207_25.8;237.1116_999.0;238.1151_123.5;239.117_12.3;255.1224_505.1;256.1256_49.4;265.1752_4.8;293.1741_123.5;294.1764_31.4;311.1852_359.2;312.1888_44.9;313.1922_8.5 21 57 793 793_CNP0169230 0.9521683077276867 0.8739225530469571 InChI=1S/C20H26N2O2/c1-23-18-8-4-9-19(15-18)24-14-6-13-22-12-3-2-10-20(22)17-7-5-11-21-16-17/h4-5,7-9,11,15-16,20H,2-3,6,10,12-14H2,1H3/p+1 653.0;920.0;1224.0;720.0;1934.0;1834.0;1324.0;360.0;1834.0;720.0;1934.0;920.0;1572.0;1935.0;808.0;1835.0;460.0;808.0;1936.0;448.0;1158.0;958.0;305.0;1213.0;305.0;1213.0;1977.0;1113.0;710.0;1101.0;753.0;1213.0;1113.0;1013.0;1113.0;1013.0;460.0;460.0;360.0;360.0 2 57.0697:[C]([C][C])[C];79.0543:[c]1[c][c][c][c][c]1;83.0491:[c]([c])c([c])O[C];93.033:[c]1[c][c][c][c]c1[O];93.0694:[C]([C][C][C][c][c])[C];95.0863:[C]([C][C][C][c][c])[C];97.0645:[c]([c][c])c([c])O[C];107.0485:[c]1[c][c][c][c]c1O[C];107.0851:[C]([C][C][C][c][c][c])[C];109.0277:[c]1[c][c]c([c]c1[O])[O];109.1018:[C]([C][C][C][c][c][c])[C];111.0438:[c]1[c][c]c([c]c1[O])[O];112.0474:[C]([C])O[c][c][c]O[C];119.0864:[C]([C][C][C]c([c][c])[c])[C];121.0279:[c]1[c][c]c([c]c1[O])O[C];121.1022:[C]([C][C][C]c([c][c])[c])[C];125.0594:[c]1[c][c]c([c]c1O[C])[O];135.0439:[c]1[c][c]c([c]c1[O])O[C][C];135.117:[C]([C][C][C]c([c][c][c])[c])[C];136.0477:[c]1[c][c]c([c]c1O[C])O[C];137.0972:[c]1[c][c][n+][c]c1[C]([C][C])[N];149.0965:[C][C][C][C](c1[c][c][c][n+][c]1)[N];163.111:[C]1[C][C][C](c2[c][c][c][n+][c]2)[N][C]1;164.1167:[c]1[c][c]c([c][c]1)O[C][C][C][N][C];165.0893:[c]1[c][c]c([c]c1O[C])O[C][C][C];173.0938:[c]1[c][c]c([c][c]1)O[C][C][C][N][C][C];175.0742:[c]1[c][c][n+][c]c1[C][N][C][C][C]O[c];177.0899:[c]1[c][c][n+][c]c1[C]([C])[N][C][C][C][O];181.1223:[c]1[c][c]c([c]c1O[C])O[C][C][C][N];191.1063:[c]1[c][c]c([c]c1O[C])O[C][C][C][N][C];192.1093:[c]1[c][c]c([c]c1O[C])O[C][C][C][N][C];237.1116:[c]1[c][c][n+][c]c1[C][N][C][C][C]Oc2[c][c][c][c][c]2;238.1151:[c]1[c][c][n+][c]c1[C][N][C][C][C]Oc2[c][c][c][c][c]2;239.117:[c]1[c][c][n+][c]c1[C][N][C][C][C]Oc2[c][c][c][c][c]2;255.1224:[c]1[c][c][n+][c]c1[C][N][C][C][C]Oc2[c][c][c]c([c]2)[O];256.1256:[c]1[c][c][n+][c]c1[C][N][C][C][C]Oc2[c][c][c]c([c]2)[O];294.1764:[C]1[C][C][C](c2[c][c][c][n+][c]2)N([C]1)[C][C][C]Oc3[c][c][c][c][c]3;311.1852:[C]1[C][C][C](c2[c][c][c][n+][c]2)N([C]1)[C][C][C]Oc3[c][c][c]c([c]3)[O];312.1888:[C]1[C][C][C](c2[c][c][c][n+][c]2)N([C]1)[C][C][C]Oc3[c][c][c]c([c]3)[O];313.1922:[C]1[C][C][C](c2[c][c][c][n+][c]2)N([C]1)[C][C][C]Oc3[c][c][c]c([c]3)[O] 327.20670452409 CNP0051905 C20H27N2O2+ 57.0697:[C4H8]+H+;79.0543:[C6H4+2H]+H+;83.0491:[C5H6O]+H+;93.033:[C6H4O]+H+;93.0694:[C7H10-H]+;95.0863:[C7H10]+H+;97.0645:[C6H7O+H]+H+;107.0485:[C7H7O]+;107.0851:[C8H11]+;109.0277:[C6H4O2]+H+;109.1018:[C8H11+H]+H+;111.0438:[C6H4O2+2H]+H+;112.0474:[C6H8O2]+;119.0864:[C9H12-H]+;121.0279:[C7H6O2-H]+;121.1022:[C9H12]+H+;125.0594:[C7H7O2+H]+H+;135.0439:[C8H8O2-H]+;135.117:[C10H13+H]+H+;136.0477:[C8H9O2-H]+;137.0972:[C8H10N2+2H]+H+;149.0965:[C9H12N2]+H+;163.111:[C10H14N2]+H+;164.1167:[C10H11NO+2H]+H+;165.0893:[C10H13O2]+;173.0938:[C11H13NO-2H]+;175.0742:[C10H12N2O-H]+;177.0899:[C10H14N2O-H]+;181.1223:[C10H13NO2+H]+H+;191.1063:[C11H14NO2-H]+;192.1093:[C11H15NO2-H]+;237.1116:[C15H15N2O-2H]+;238.1151:[C15H15N2O-H]+;239.117:[C15H15N2O]+;255.1224:[C15H16N2O2-H]+;256.1256:[C15H16N2O2]+;294.1764:[C19H23N2O-H]+;311.1852:[C19H24N2O2-H]+;312.1888:[C19H24N2O2]+;313.1922:[C19H24N2O2]+H+ UHFFFAOYSA BIJAOTQPTHIZPE 471.9326944717892 57.0697_33.7;79.0543_10.4;83.0491_38.2;93.033_5.7;93.0694_9.5;95.0863_4.7;97.0645_10.6;107.0485_31.4;107.0851_9.1;109.0277_32.6;109.1018_5.2;111.0438_112.2;112.0474_11.2;119.0864_8.4;121.0279_4.7;121.1022_6.3;125.0594_33.7;135.0439_34.8;135.117_9.1;136.0477_5.1;137.0972_12.3;149.0965_6.2;163.111_21.3;164.1167_6.8;165.0893_7.1;173.0938_5.2;175.0742_12.3;177.0899_7.7;181.1223_30.3;191.1063_67.3;192.1093_11.2;237.1116_999.0;238.1151_123.5;239.117_12.3;255.1224_505.1;256.1256_49.4;294.1764_31.4;311.1852_359.2;312.1888_44.9;313.1922_8.5 40 57 793 793_CNP0051905 0.9494014580972961 0.8688901518989534 InChI=1S/C20H26N2O2/c1-23-19-10-2-3-11-20(19)24-15-7-14-22-13-5-4-9-18(22)17-8-6-12-21-16-17/h2-3,6,8,10-12,16,18H,4-5,7,9,13-15H2,1H3/p+1 653.0;920.0;1224.0;720.0;1934.0;1834.0;1324.0;360.0;1834.0;720.0;1934.0;920.0;1572.0;1935.0;808.0;1835.0;460.0;808.0;1936.0;448.0;1158.0;958.0;305.0;1213.0;305.0;1213.0;1113.0;710.0;1101.0;753.0;1213.0;1113.0;1013.0;1113.0;1013.0;460.0;460.0;360.0;360.0 2 57.0697:[C]([C][C])[C];79.0543:[c]1[c][c][c][c][c]1;83.0491:[c][c][c][c]O[C];93.033:[c]1[c][c]c([c][c]1)[O];93.0694:[C]([C][C][C][c][c])[C];95.0863:[C]([C][C][C][c][c])[C];97.0645:[c]([c][c][c]O[C])[c];107.0485:[c]1[c][c]c([c][c]1)O[C];107.0851:[C]([C][C][C][c][c][c])[C];109.0277:[c]1[c][c]c(c([c]1)[O])[O];109.1018:[C]([C][C][C][c][c][c])[C];111.0438:[c]1[c][c]c(c([c]1)[O])[O];112.0474:[c]([c])c([c]O[C])O[C];119.0864:[C]([C][C][C]c([c][c])[c])[C];121.0279:[c]1[c][c]c(c([c]1)O[C])[O];121.1022:[C]([C][C][C]c([c][c])[c])[C];125.0594:[c]1[c][c]c(c([c]1)[O])O[C];135.0439:[c]1[c][c]c(c([c]1)O[C][C])[O];135.117:[C]([C][C][C]c([c][c][c])[c])[C];136.0477:[c]1[c][c]c(c([c]1)O[C])O[C];137.0972:[c]1[c][c][n+][c]c1[C]([C][C])[N];149.0965:[C][C][C][C](c1[c][c][c][n+][c]1)[N];163.111:[C]1[C][C][C](c2[c][c][c][n+][c]2)[N][C]1;164.1167:[c]1[c][c][c]c([c]1)O[C][C][C][N][C];165.0893:[c]1[c][c]c(c([c]1)O[C][C][C])O[C];173.0938:[c]1[c][c][c]c([c]1)O[C][C][C][N][C][C];177.0899:[c]1[c][c][n+][c]c1[C]([C])[N][C][C][C][O];181.1223:[c]1[c][c]c(c([c]1)O[C][C][C][N])O[C];191.1063:[c]1[c][c]c(c([c]1)O[C][C][C][N][C])O[C];192.1093:[c]1[c][c]c(c([c]1)O[C][C][C][N][C])O[C];237.1116:[c]1[c][c][c]c([c]1)O[C][C][C][N][C]c2[c][c][c][n+][c]2;238.1151:[c]1[c][c][c]c([c]1)O[C][C][C][N][C]c2[c][c][c][n+][c]2;239.117:[c]1[c][c][c]c([c]1)O[C][C][C][N][C]c2[c][c][c][n+][c]2;255.1224:[c]1[c][c]c(c([c]1)O[C][C][C][N][C]c2[c][c][c][n+][c]2)[O];256.1256:[c]1[c][c]c(c([c]1)O[C][C][C][N][C]c2[c][c][c][n+][c]2)[O];294.1764:[c]1[c][c][c]c([c]1)O[C][C][C]N2[C][C][C][C][C]2c3[c][c][c][n+][c]3;311.1852:[c]1[c][c]c(c([c]1)O[C][C][C]N2[C][C][C][C][C]2c3[c][c][c][n+][c]3)[O];312.1888:[c]1[c][c]c(c([c]1)O[C][C][C]N2[C][C][C][C][C]2c3[c][c][c][n+][c]3)[O];313.1922:[c]1[c][c]c(c([c]1)O[C][C][C]N2[C][C][C][C][C]2c3[c][c][c][n+][c]3)[O] 327.20670452409 CNP0065698 C20H27N2O2+ 57.0697:[C4H8]+H+;79.0543:[C6H4+2H]+H+;83.0491:[C5H6O]+H+;93.033:[C6H4O]+H+;93.0694:[C7H10-H]+;95.0863:[C7H10]+H+;97.0645:[C6H7O+H]+H+;107.0485:[C7H7O]+;107.0851:[C8H11]+;109.0277:[C6H4O2]+H+;109.1018:[C8H11+H]+H+;111.0438:[C6H4O2+2H]+H+;112.0474:[C6H7O2]+H+;119.0864:[C9H12-H]+;121.0279:[C7H6O2-H]+;121.1022:[C9H12]+H+;125.0594:[C7H7O2+H]+H+;135.0439:[C8H8O2-H]+;135.117:[C10H13+H]+H+;136.0477:[C8H9O2-H]+;137.0972:[C8H10N2+2H]+H+;149.0965:[C9H12N2]+H+;163.111:[C10H14N2]+H+;164.1167:[C10H11NO+2H]+H+;165.0893:[C10H13O2]+;173.0938:[C11H13NO-2H]+;177.0899:[C10H14N2O-H]+;181.1223:[C10H13NO2+H]+H+;191.1063:[C11H14NO2-H]+;192.1093:[C11H15NO2-H]+;237.1116:[C15H15N2O-2H]+;238.1151:[C15H15N2O-H]+;239.117:[C15H15N2O]+;255.1224:[C15H16N2O2-H]+;256.1256:[C15H16N2O2]+;294.1764:[C19H23N2O-H]+;311.1852:[C19H24N2O2-H]+;312.1888:[C19H24N2O2]+;313.1922:[C19H24N2O2]+H+ UHFFFAOYSA ADUGBERARZJNJN 469.2151142638406 57.0697_33.7;79.0543_10.4;83.0491_38.2;93.033_5.7;93.0694_9.5;95.0863_4.7;97.0645_10.6;107.0485_31.4;107.0851_9.1;109.0277_32.6;109.1018_5.2;111.0438_112.2;112.0474_11.2;119.0864_8.4;121.0279_4.7;121.1022_6.3;125.0594_33.7;135.0439_34.8;135.117_9.1;136.0477_5.1;137.0972_12.3;149.0965_6.2;163.111_21.3;164.1167_6.8;165.0893_7.1;173.0938_5.2;177.0899_7.7;181.1223_30.3;191.1063_67.3;192.1093_11.2;237.1116_999.0;238.1151_123.5;239.117_12.3;255.1224_505.1;256.1256_49.4;294.1764_31.4;311.1852_359.2;312.1888_44.9;313.1922_8.5 39 57 793 793_CNP0065698 0.945337764509508 0.6986589792738772 InChI=1S/C18H25N5O/c1-22-7-4-15(5-8-22)23-9-10-24-13-17(23)18-20-12-16(21-18)14-3-2-6-19-11-14/h2-3,6,11-12,15,17H,4-5,7-10,13H2,1H3,(H,20,21) 1058.0;2651.0;1836.0;2552.0;2451.0;2652.0;1673.0;1113.0;1201.0;1101.0;1158.0;1213.0;2091.0;653.0;2091.0;1991.0;1044.0;765.0;1629.0;1144.0;1244.0;1101.0;1001.0;1518.0;1418.0;796.0;696.0;1225.0;405.0;305.0;305.0 2 57.0697:[C][C][C][C];79.0543:[c]([c])c([c])-[c][c];83.0491:[C]([C])O[C][C][c];91.0552:[c]([c][c])c([c])-[c][c];93.033:[c]([c][n])-c([c][n])[n];101.0227:[c]([c][c])c([c])-[c][c][n];107.0485:[c]([c][n])-c1[c]n[c]n1;111.0438:[c]1[c]nc([C][C][O])n1;121.0279:[c]1[c]nc([C][C]O[C])n1;125.0594:[c]1[c]nc([C][C]O[C])n1;135.0439:[C]([C])O[C][C]c1n[c][c]n1;137.0972:[C]1[C][C]([C][C]N1[C])[N][C][C];149.0965:[C]1[C][C]([C][C]N1[C])[N][C]([C])[c];158.0715:[c]1[c][c]n[c]c1-c2[c]nc([C])n2;163.111:[C]1[C][C]([C][C]N1[C])[N][C]([C])[c][n];164.1167:[C]1[C][C]([C][C]N1[C])[N][C]([C])[c][n];165.0893:[C]1[C]N([C])[C]([C]O1)c2n[c][c]n2;173.0938:[c]1[c][c]n[c]c1-c2[c]nc([C][C])n2;175.0742:[C]1[C][N][C]([C]O1)c2n[c]c(-[c][c])n2;177.0899:[C]1[C]N([C][C])[C]([C]O1)c2n[c][c]n2;181.1223:[C]1[C]N([C][C])[C]([C]O1)c2n[c][c]n2;191.1063:[C][C][C]N1[C][C]O[C][C]1c2n[c][c]n2;192.1093:[C][C][C]N1[C][C]O[C][C]1c2n[c][c]n2;238.1151:[c]1[c][c]n[c]c1-c2[c]nc([C]([C])[N][C]([C])[C][C])n2;239.117:[c]1[c][c]n[c]c1-c2[c]nc([C]([C])[N][C]([C])[C][C])n2;255.1224:[c]1[c][c]n[c]c1-c2[c]nc([C]3[C]O[C][C]N3[C][C])n2;256.1256:[c]1[c][c]n[c]c1-c2[c]nc([C]3[C]O[C][C]N3[C][C])n2;294.1764:[c]1[c][c]n[c]c1-c2[c]nc([C]([C])N([C][C])[C]3[C][C][N][C][C]3)n2;311.1852:[c]1[c][c]n[c]c1-c2[c]nc([C]3[C]O[C][C]N3[C]4[C][C][N][C][C]4)n2;312.1888:[c]1[c][c]n[c]c1-c2[c]nc([C]3[C]O[C][C]N3[C]4[C][C][N][C][C]4)n2;313.1922:[c]1[c][c]n[c]c1-c2[c]nc([C]3[C]O[C][C]N3[C]4[C][C][N][C][C]4)n2 327.20591042 CNP0004813 C18H25N5O 57.0697:[C4H7+H]+H+;79.0543:[C6H4+2H]+H+;83.0491:[C5H7O]+;91.0552:[C7H5+H]+H+;93.033:[C4H3N3]+;101.0227:[C7H5N-2H]+;107.0485:[C5H3N3+H]+H+;111.0438:[C5H5N2O+H]+H+;121.0279:[C6H7N2O-2H]+;125.0594:[C6H7N2O+H]+H+;135.0439:[C7H9N2O-2H]+;137.0972:[C8H15N2-2H]+;149.0965:[C9H15N2-2H]+;158.0715:[C9H7N3]+H+;163.111:[C9H15N3-2H]+;164.1167:[C9H15N3-H]+;165.0893:[C8H10N3O]+H+;173.0938:[C10H9N3+H]+H+;175.0742:[C9H10N3O-H]+;177.0899:[C9H12N3O-H]+;181.1223:[C9H12N3O+2H]+H+;191.1063:[C10H14N3O-H]+;192.1093:[C10H14N3O]+;238.1151:[C14H16N4-2H]+;239.117:[C14H16N4-H]+;255.1224:[C14H16N4O-H]+;256.1256:[C14H16N4O]+;294.1764:[C17H22N5-2H]+;311.1852:[C17H22N5O-H]+;312.1888:[C17H22N5O]+;313.1922:[C17H22N5O]+H+ UHFFFAOYSA ZPBLSKJPQPPGJV 377.2874535118153 57.0697_33.7;79.0543_10.4;83.0491_38.2;91.0552_6.3;93.033_5.7;101.0227_7.1;107.0485_31.4;111.0438_112.2;121.0279_4.7;125.0594_33.7;135.0439_34.8;137.0972_12.3;149.0965_6.2;158.0715_4.5;163.111_21.3;164.1167_6.8;165.0893_7.1;173.0938_5.2;175.0742_12.3;177.0899_7.7;181.1223_30.3;191.1063_67.3;192.1093_11.2;238.1151_123.5;239.117_12.3;255.1224_505.1;256.1256_49.4;294.1764_31.4;311.1852_359.2;312.1888_44.9;313.1922_8.5 31 57 793 793_CNP0004813 0.8626520142958528 0.6971273517997056 InChI=1S/C18H25N5O/c1-22-8-4-15(5-9-22)23-10-11-24-13-17(23)18-20-12-16(21-18)14-2-6-19-7-3-14/h2-3,6-7,12,15,17H,4-5,8-11,13H2,1H3,(H,20,21) 1058.0;2651.0;1836.0;2552.0;2652.0;2451.0;1113.0;1201.0;1101.0;1158.0;1213.0;2091.0;653.0;2091.0;1991.0;1044.0;765.0;1629.0;1144.0;1244.0;1101.0;1001.0;1518.0;1418.0;796.0;696.0;1225.0;405.0;305.0;305.0 2 57.0697:[C][C][C][C];79.0543:[c][c]c([c])-[c][c];83.0491:[C]([C])O[C][C][c];91.0552:[c][c]c([c][c])-[c][c];101.0227:[c][c]c([c][c])-[c][c][n];107.0485:[c]([c][c]-c([c][n])[n])[n];111.0438:[c]1[c]nc([C][C][O])n1;121.0279:[c]1[c]nc([C][C]O[C])n1;125.0594:[c]1[c]nc([C][C]O[C])n1;135.0439:[C]([C])O[C][C]c1n[c][c]n1;137.0972:[C]1[C][C]([C][C]N1[C])[N][C][C];149.0965:[C]1[C][C]([C][C]N1[C])[N][C]([C])[c];158.0715:[c]1[c]c([c][c]n1)-c2[c]nc([C])n2;163.111:[C]1[C][C]([C][C]N1[C])[N][C]([C])[c][n];164.1167:[C]1[C][C]([C][C]N1[C])[N][C]([C])[c][n];165.0893:[C]1[C]N([C])[C]([C]O1)c2n[c][c]n2;173.0938:[c]1[c]c([c][c]n1)-c2[c]nc([C][C])n2;175.0742:[C]1[C][N][C]([C]O1)c2n[c]c(-[c][c])n2;177.0899:[C]1[C]N([C][C])[C]([C]O1)c2n[c][c]n2;181.1223:[C]1[C]N([C][C])[C]([C]O1)c2n[c][c]n2;191.1063:[C][C][C]N1[C][C]O[C][C]1c2n[c][c]n2;192.1093:[C][C][C]N1[C][C]O[C][C]1c2n[c][c]n2;238.1151:[c]1[c]c([c][c]n1)-c2[c]nc([C]([C])[N][C]([C])[C][C])n2;239.117:[c]1[c]c([c][c]n1)-c2[c]nc([C]([C])[N][C]([C])[C][C])n2;255.1224:[c]1[c]c([c][c]n1)-c2[c]nc([C]3[C]O[C][C]N3[C][C])n2;256.1256:[c]1[c]c([c][c]n1)-c2[c]nc([C]3[C]O[C][C]N3[C][C])n2;294.1764:[c]1[c]c([c][c]n1)-c2[c]nc([C]([C])N([C][C])[C]3[C][C][N][C][C]3)n2;311.1852:[c]1[c]c([c][c]n1)-c2[c]nc([C]3[C]O[C][C]N3[C]4[C][C][N][C][C]4)n2;312.1888:[c]1[c]c([c][c]n1)-c2[c]nc([C]3[C]O[C][C]N3[C]4[C][C][N][C][C]4)n2;313.1922:[c]1[c]c([c][c]n1)-c2[c]nc([C]3[C]O[C][C]N3[C]4[C][C][N][C][C]4)n2 327.20591042 CNP0422783 C18H25N5O 57.0697:[C4H7+H]+H+;79.0543:[C6H4+2H]+H+;83.0491:[C5H7O]+;91.0552:[C7H5+H]+H+;101.0227:[C7H5N-2H]+;107.0485:[C5H4N3]+H+;111.0438:[C5H5N2O+H]+H+;121.0279:[C6H7N2O-2H]+;125.0594:[C6H7N2O+H]+H+;135.0439:[C7H9N2O-2H]+;137.0972:[C8H15N2-2H]+;149.0965:[C9H15N2-2H]+;158.0715:[C9H7N3]+H+;163.111:[C9H15N3-2H]+;164.1167:[C9H15N3-H]+;165.0893:[C8H10N3O]+H+;173.0938:[C10H9N3+H]+H+;175.0742:[C9H10N3O-H]+;177.0899:[C9H12N3O-H]+;181.1223:[C9H12N3O+2H]+H+;191.1063:[C10H14N3O-H]+;192.1093:[C10H14N3O]+;238.1151:[C14H16N4-2H]+;239.117:[C14H16N4-H]+;255.1224:[C14H16N4O-H]+;256.1256:[C14H16N4O]+;294.1764:[C17H22N5-2H]+;311.1852:[C17H22N5O-H]+;312.1888:[C17H22N5O]+;313.1922:[C17H22N5O]+H+ UHFFFAOYSA CHTJAFNEKWCIQP 376.460349235478 57.0697_33.7;79.0543_10.4;83.0491_38.2;91.0552_6.3;101.0227_7.1;107.0485_31.4;111.0438_112.2;121.0279_4.7;125.0594_33.7;135.0439_34.8;137.0972_12.3;149.0965_6.2;158.0715_4.5;163.111_21.3;164.1167_6.8;165.0893_7.1;173.0938_5.2;175.0742_12.3;177.0899_7.7;181.1223_30.3;191.1063_67.3;192.1093_11.2;238.1151_123.5;239.117_12.3;255.1224_505.1;256.1256_49.4;294.1764_31.4;311.1852_359.2;312.1888_44.9;313.1922_8.5 30 57 793 793_CNP0422783 0.860561793219427 0.6934754966857578 InChI=1S/C20H26N2O2/c1-4-17(16-8-6-5-7-9-16)20(21)22-13-12-15-10-11-18(23-2)19(14-15)24-3/h5-11,14,17H,4,12-13H2,1-3H3,(H2,21,22)/p+1 1772.0;448.0;1572.0;696.0;1584.0;896.0;1672.0;1529.0;808.0;896.0;1684.0;1772.0;1324.0;1224.0;753.0;348.0;808.0;448.0;908.0;808.0;448.0;1529.0;753.0;305.0;305.0;808.0;708.0;305.0;961.0;961.0;808.0;2037.0;348.0;1772.0;2037.0;2037.0;820.0;460.0;448.0;348.0;348.0 2 57.0697:[C]([C])[C][c];79.0543:[c]1[c][c][c][c][c]1;83.0491:[c]([C])[c][c]O[C];91.0552:[c]1[c][c][c]c([c]1)[C];93.033:[c]([c])[c]c([c])O[C];93.0694:[c]1[c][c][c]c([c]1)[C];95.0863:[C]([C])[C]c([c][c])[c];97.0645:[C][C][c][c][c]O[C];107.0485:[c]1[c][c][c]c([c]1)O[C];107.0851:[c]1[c][c][c]c([c]1)[C][C];109.0277:[c]([c])c(c([c])O[C])[O];109.1018:[C]([C])[C]c([c][c])[c][c];111.0438:c([c])(c([c])O[C])O[C];112.0474:c([c])(c([c])O[C])O[C];117.0678:[c]1[c][c][c]c([c]1)[C][C]=[N+];119.0864:[C]([C])[C]c1[c][c][c][c][c]1;121.0279:[c]1[c][c][c]c(c1[O])O[C];121.1022:[C]([C])[C]c1[c][c][c][c][c]1;125.0594:[c]1[c][c][c]c(c1[O])O[C];135.0439:[c]1[c]c([C])[c]c(c1[O])O[C];136.0477:[c]1[c][c][c]c(c1O[C])O[C];137.0972:[C]([C])[C](c([c][c])[c])C(=[N+])[N];149.0965:[c]1[c][c][c]c([c]1)[C]([C])C(=[N+])[N];163.111:[C]([C])[C](c1[c][c][c][c][c]1)C(=[N+])[N];165.0893:[c]1[c]c([C][C])[c]c(c1O[C])O[C];175.0742:[c]1[c]c([C][C][N][C]=[N+])[c]c([c]1)O[C];177.0899:[c]1[c]c([C][C][N][C]=[N+])[c]c([c]1)O[C];181.1223:[c]1[c]c([C][C][N])[c]c(c1O[C])O[C];191.1063:[c]1[c]c([C][C][N][C])[c]c(c1O[C])O[C];192.1093:[c]1[c]c([C][C][N][C])[c]c(c1O[C])O[C];195.1001:[c]1[c]c([C][C][N][C]=[N+])[c]c(c1[O])O[C];201.1621:[C]([C])[C](c1[c][c][c][c][c]1)[C][N][C][C][c][c];209.117:[c]1[c]c([C][C][N][C]=[N+])[c]c(c1O[C])O[C];210.1207:[c]1[c][c][c]c([c]1)[C]C(=[N+])[N][C][C]c([c][c])[c];239.117:[C]([C])[C](c1[c][c][c][c][c]1)[C][N][C][C][c][c][c]O[C];256.1256:[C]([C])[C]([c][c])[C][N][C][C]c1[c][c]c(c([c]1)O[C])O[C];265.1752:[C]([C])[C](c1[c][c][c][c][c]1)C(=[N+])[N][C][C]c2[c][c][c][c][c]2;294.1764:[C]([C])[C](c1[c][c][c][c][c]1)C(=[N+])[N][C][C]c2[c][c][c]c([c]2)O[C];311.1852:[c]1[c][c][c]c([c]1)[C]([C])C(=[N+])[N][C][C]c2[c][c]c(c([c]2)O[C])O[C];312.1888:[c]1[c][c][c]c([c]1)[C]([C])C(=[N+])[N][C][C]c2[c][c]c(c([c]2)O[C])O[C];313.1922:[c]1[c][c][c]c([c]1)[C]([C])C(=[N+])[N][C][C]c2[c][c]c(c([c]2)O[C])O[C] 327.20670452409 CNP0048340 C20H27N2O2+ 57.0697:[C4H6+2H]+H+;79.0543:[C6H5+H]+H+;83.0491:[C5H6O]+H+;91.0552:[C7H6]+H+;93.033:[C6H5O]+;93.0694:[C7H6+2H]+H+;95.0863:[C7H9+H]+H+;97.0645:[C6H8O]+H+;107.0485:[C7H5O+H]+H+;107.0851:[C8H8+2H]+H+;109.0277:[C6H6O2-H]+;109.1018:[C8H10+2H]+H+;111.0438:[C6H8O2-H]+;112.0474:[C6H8O2]+;117.0678:[C8H8N-H]+;119.0864:[C9H11]+;121.0279:[C7H6O2-H]+;121.1022:[C9H11+H]+H+;125.0594:[C7H6O2+2H]+H+;135.0439:[C8H8O2-H]+;136.0477:[C8H9O2-H]+;137.0972:[C8H12N2]+H+;149.0965:[C9H11N2+H]+H+;163.111:[C10H14N2]+H+;165.0893:[C10H13O2]+;175.0742:[C10H12N2O-H]+;177.0899:[C10H12N2O]+H+;181.1223:[C10H14NO2]+H+;191.1063:[C11H13NO2]+;192.1093:[C11H13NO2]+H+;195.1001:[C10H13N2O2+H]+H+;201.1621:[C14H16N+2H]+H+;209.117:[C11H16N2O2]+H+;210.1207:[C14H16N2-2H]+;239.117:[C16H19NO-2H]+;256.1256:[C16H20NO2-2H]+;265.1752:[C18H19N2+H]+H+;294.1764:[C19H23N2O-H]+;311.1852:[C19H24N2O2-H]+;312.1888:[C19H24N2O2]+;313.1922:[C19H24N2O2]+H+ UHFFFAOYSA LKECPCGNMHWOHY 374.4882868167462 57.0697_33.7;79.0543_10.4;83.0491_38.2;91.0552_6.3;93.033_5.7;93.0694_9.5;95.0863_4.7;97.0645_10.6;107.0485_31.4;107.0851_9.1;109.0277_32.6;109.1018_5.2;111.0438_112.2;112.0474_11.2;117.0678_6.7;119.0864_8.4;121.0279_4.7;121.1022_6.3;125.0594_33.7;135.0439_34.8;136.0477_5.1;137.0972_12.3;149.0965_6.2;163.111_21.3;165.0893_7.1;175.0742_12.3;177.0899_7.7;181.1223_30.3;191.1063_67.3;192.1093_11.2;195.1001_6.5;201.1621_4.9;209.117_314.3;210.1207_25.8;239.117_12.3;256.1256_49.4;265.1752_4.8;294.1764_31.4;311.1852_359.2;312.1888_44.9;313.1922_8.5 41 57 793 793_CNP0048340 0.8589645534638158 0.6696561444800077 InChI=1S/C18H25N5O/c1-13-15(12-19-17-7-8-21-23(13)17)18(24)20-11-14-5-4-10-22-9-3-2-6-16(14)22/h7-8,12,14,16H,2-6,9-11H2,1H3,(H,20,24) 653.0;1939.0;1225.0;2649.0;1225.0;1631.0;1634.0;1674.0;1326.0;1326.0;1366.0;1569.0;808.0;1370.0;1470.0;1001.0;1717.0;1817.0;1101.0;1001.0;808.0;708.0;448.0;348.0;348.0 2 57.0697:[C]([C][C])[C];83.0491:[c]([C])c([c])[C][O];93.033:[c]1[c]c(n[c])nn1;97.0645:[c]([C])n([c]n[c])[n];107.0485:[c]1[c]c([n])n([c][C])n1;111.0438:[c]([C])c([c][n])C(=[N])[O];121.0279:c1([C])c([c]n[c]n1)[C][O];125.0594:[c]([C])c([c][n])C(=N[C])[O];135.0439:c1([C])c([c]n[c]n1)C(=[N])[O];136.0477:c1([C])c([c]n[c]n1)C(=[N])[O];137.0972:[C]1[C][C][N][C]([C][C])[C]1[C][N];165.0893:c1([C])c([c]nc([c])n1)C(=N[C])[O];173.0938:[c]1[c]c2n[c]c(c([C])n2n1)[C]=N[C];175.0742:[c][c]c1n[c]c(c([C])n1)C(=N[C])[O];177.0899:[c][c]c1n[c]c(c([C])n1)C(=N[C])[O];181.1223:[C][C][C][C]1[C]([C][C][C][N]1)[C]N=[C][O];191.1063:[C]([C])[C][C]N=C(c1[c]n[c]nc1[C])[O];192.1093:[C]([C])[C][C]N=C(c1[c]n[c]nc1[C])[O];255.1224:[C]1[C][C][N][C][C]1[C]N=C(c2[c]nc3[c][c]nn3[c]2)[O];256.1256:[C]1[C][C][N][C][C]1[C]N=C(c2[c]nc3[c][c]nn3[c]2)[O];293.1741:[C]1[C][C][C]2[C]([C][C][C]N2[C]1)[C]N=[C]c3[c]nc4[c][c]nn4[c]3;294.1764:[C]1[C][C][C]2[C]([C][C][C]N2[C]1)[C]N=[C]c3[c]nc4[c][c]nn4[c]3;311.1852:[C]1[C][C][C]2[C]([C][C][C]N2[C]1)[C]N=C(c3[c]nc4[c][c]nn4[c]3)[O];312.1888:[C]1[C][C][C]2[C]([C][C][C]N2[C]1)[C]N=C(c3[c]nc4[c][c]nn4[c]3)[O];313.1922:[C]1[C][C][C]2[C]([C][C][C]N2[C]1)[C]N=C(c3[c]nc4[c][c]nn4[c]3)[O] 327.20591042000007 CNP0105041 C18H25N5O 57.0697:[C4H8]+H+;83.0491:[C5H5O+H]+H+;93.033:[C4H3N3]+;97.0645:[C4H4N3+2H]+H+;107.0485:[C5H5N3]+;111.0438:[C5H5N2O+H]+H+;121.0279:[C6H5N2O]+;125.0594:[C6H7N2O+H]+H+;135.0439:[C6H5N3O]+;136.0477:[C6H5N3O]+H+;137.0972:[C8H14N2-H]+;165.0893:[C8H8N3O+2H]+H+;173.0938:[C9H7N4+H]+H+;175.0742:[C9H9N3O]+;177.0899:[C9H9N3O+H]+H+;181.1223:[C10H17N2O]+;191.1063:[C10H12N3O]+H+;192.1093:[C10H12N3O+H]+H+;255.1224:[C13H14N5O-H]+;256.1256:[C13H14N5O]+;293.1741:[C17H20N5-H]+;294.1764:[C17H20N5]+;311.1852:[C17H22N5O-H]+;312.1888:[C17H22N5O]+;313.1922:[C17H22N5O]+H+ UHFFFAOYSA KGMGPLRUGHIQDW 361.62544098694167 57.0697_33.7;83.0491_38.2;93.033_5.7;97.0645_10.6;107.0485_31.4;111.0438_112.2;121.0279_4.7;125.0594_33.7;135.0439_34.8;136.0477_5.1;137.0972_12.3;165.0893_7.1;173.0938_5.2;175.0742_12.3;177.0899_7.7;181.1223_30.3;191.1063_67.3;192.1093_11.2;255.1224_505.1;256.1256_49.4;293.1741_123.5;294.1764_31.4;311.1852_359.2;312.1888_44.9;313.1922_8.5 25 57 793 793_CNP0105041 0.8428428118292608 0.6618083409516868 InChI=1S/C17H29NO5/c1-11(2)17(21,12(3)23-13(4)19)16(20)22-10-14-7-9-18-8-5-6-15(14)18/h11-12,14-15,21H,5-10H2,1-4H3 1113.0;896.0;1201.0;1213.0;908.0;1101.0;1001.0;920.0;808.0;708.0;448.0;348.0;348.0 2 57.0697:[C][C][C][C];195.1001:[C]1[C][C]N2[C][C][C]([C]OC([C][O])=O)[C]12;210.1207:[C]1[C][C]([C]OC([C]([C]([C])[C])[O])=O)[C]([C])[N]1;238.1151:[C][C][C][C]OC([C]([C]([C])[C])[C]([C])OC([C])=O)=O;239.117:[C]1[C][C]N2[C][C][C]([C]OC([C]([C]([C])[O])[O])=O)[C]12;255.1224:[C]1[C][C]([C]OC([C]([C]([C])OC([C])=O)[O])=O)[C]([C])[N]1;256.1256:[C]1[C][C]([C]OC([C]([C]([C])OC([C])=O)[O])=O)[C]([C])[N]1;265.1752:[C]1[C][C]N2[C][C][C]([C]OC([C]([C]([C])[C])[C]([C])[O])=O)[C]12;293.1741:[C]1[C][C]N2[C][C][C]([C]OC([C]([C][C])[C]([C])OC([C])=O)=O)[C]12;294.1764:[C]1[C][C]N2[C][C][C]([C]OC([C]([C][C])[C]([C])OC([C])=O)=O)[C]12;311.1852:[C]1[C][C]N2[C][C][C]([C]OC(C([C][C])([C]([C])OC([C])=O)[O])=O)[C]12;312.1888:[C]1[C][C]N2[C][C][C]([C]OC(C([C][C])([C]([C])OC([C])=O)[O])=O)[C]12;313.1922:[C]1[C][C]N2[C][C][C]([C]OC(C([C][C])([C]([C])OC([C])=O)[O])=O)[C]12 327.204573028 CNP0277644 C17H29NO5 57.0697:[C4H7+H]+H+;195.1001:[C10H15NO3-2H]+;210.1207:[C11H18NO3-2H]+;238.1151:[C13H20O4-2H]+;239.117:[C12H19NO4-2H]+;255.1224:[C12H18NO5-H]+;256.1256:[C12H18NO5]+;265.1752:[C15H25NO3-2H]+;293.1741:[C16H24NO4-H]+;294.1764:[C16H24NO4]+;311.1852:[C16H26NO5-H]+;312.1888:[C16H26NO5]+;313.1922:[C16H26NO5]+H+ UHFFFAOYSA OPIPQZJQFXCYJD 357.3874967298758 57.0697_33.7;195.1001_6.5;210.1207_25.8;238.1151_123.5;239.117_12.3;255.1224_505.1;256.1256_49.4;265.1752_4.8;293.1741_123.5;294.1764_31.4;311.1852_359.2;312.1888_44.9;313.1922_8.5 13 57 793 793_CNP0277644 0.8328354476803357 0.633534186436216 InChI=1S/C18H25N5O/c1-19-16-10-9-13(12-20-16)17-21-18(24-22-17)15-8-5-11-23(15)14-6-3-2-4-7-14/h9-10,12,14-15H,2-8,11H2,1H3,(H,19,20) 696.0;2073.0;2137.0;1873.0;1001.0;1101.0;2473.0;1101.0;1058.0;853.0;753.0;2052.0;2152.0;2152.0;2116.0;1044.0;2003.0;1222.0;1101.0;1201.0;1101.0;1001.0;2246.0;1101.0;796.0;1855.0;405.0;305.0;305.0 2 57.0697:[C][C][C][C];83.0491:[c]([c][n])-c([n])[n];93.033:c([c])([c][n])-c([n])[n];107.0485:[c][c]c([c][n])-c([n])[n];109.0277:[c]([c][n])-c1n[c]on1;111.0438:[C]([C])[C]c1n[c]no1;112.0474:c([c])([c][n])-c([n])no;121.0279:[c][c]c([c])-c1n[c]on1;125.0594:[C]([C][C])[C]c1n[c]no1;135.0439:[C]1[C][C][N][C]1c2n[c]no2;136.0477:[C]1[C][C][N][C]1c2n[c]no2;137.0972:[C]([C])[C]N1[C][C][C][C]1[c][n];149.0965:[C]([C])[C]([C])N1[C][C][C][C]1[c][n];163.111:[C]([C])[C]([C][C])N1[C][C][C][C]1[c][n];164.1167:[C]([C])[C]([C][C])N1[C][C][C][C]1[c]o;165.0893:[C]1[C][C]N([C][C])[C]1c2n[c]no2;173.0938:[c]1[c]c([c]nc1=N[C])-c(n[c][C])[n];175.0742:[C]1[C][C][N][C]1c2nc(-c([c])[c])no2;177.0899:[C]1[C][C][C][C]([C]1)[N][C]c2n[c]no2;181.1223:[C]1[C][C][C][C]([C]1)[N][C]c2n[c]no2;191.1063:[C]1[C][C][C][C]([C]1)[N][C]([C])c2n[c]no2;192.1093:[C]1[C][C][C][C]([C]1)[N][C]([C])c2n[c]no2;239.117:[C]1[C][C]N([C])[C]1[c]nc(-c2[c][c]c(=N[C])n[c]2)[n];255.1224:[C]1[C][C]N([C][C])[C]1c2nc(-c3[c][c]c(=[N])n[c]3)no2;256.1256:[C]1[C][C]N([C])[C]1c2nc(-c3[c][c]c(=N[C])n[c]3)no2;294.1764:[C]1[C][C][C][C]([C]1)N2[C][C][C][C]2[c]nc(-c3[c][c]c(=[N])n[c]3)[n];311.1852:[C]1[C][C][C][C]([C]1)N2[C][C][C][C]2c3nc(-c4[c][c]c(=[N])n[c]4)no3;312.1888:[C]1[C][C][C][C]([C]1)N2[C][C][C][C]2c3nc(-c4[c][c]c(=[N])n[c]4)no3;313.1922:[C]1[C][C][C][C]([C]1)N2[C][C][C][C]2c3nc(-c4[c][c]c(=[N])n[c]4)no3 327.20591042 CNP0016053 C18H25N5O 57.0697:[C4H8]+H+;83.0491:[C3H2N3+2H]+H+;93.033:[C4H3N3]+;107.0485:[C5H4N3]+H+;109.0277:[C4H2N3O]+H+;111.0438:[C5H5N2O+H]+H+;112.0474:[C4H3N3O+2H]+H+;121.0279:[C6H3N2O+H]+H+;125.0594:[C6H7N2O+H]+H+;135.0439:[C6H7N3O-2H]+;136.0477:[C6H7N3O-H]+;137.0972:[C8H12N2]+H+;149.0965:[C9H14N2-H]+;163.111:[C10H16N2-H]+;164.1167:[C10H16NO-2H]+;165.0893:[C8H10N3O]+H+;173.0938:[C9H8N4]+H+;175.0742:[C9H9N3O]+;177.0899:[C9H12N3O-H]+;181.1223:[C9H12N3O+2H]+H+;191.1063:[C10H14N3O-H]+;192.1093:[C10H14N3O]+;239.117:[C13H15N5-2H]+;255.1224:[C13H14N5O-H]+;256.1256:[C13H15N5O-H]+;294.1764:[C17H22N5-2H]+;311.1852:[C17H22N5O-H]+;312.1888:[C17H22N5O]+;313.1922:[C17H22N5O]+H+ UHFFFAOYSA XNLRJOWZNSVXSG 342.1189836586942 57.0697_33.7;83.0491_38.2;93.033_5.7;107.0485_31.4;109.0277_32.6;111.0438_112.2;112.0474_11.2;121.0279_4.7;125.0594_33.7;135.0439_34.8;136.0477_5.1;137.0972_12.3;149.0965_6.2;163.111_21.3;164.1167_6.8;165.0893_7.1;173.0938_5.2;175.0742_12.3;177.0899_7.7;181.1223_30.3;191.1063_67.3;192.1093_11.2;239.117_12.3;255.1224_505.1;256.1256_49.4;294.1764_31.4;311.1852_359.2;312.1888_44.9;313.1922_8.5 29 57 793 793_CNP0016053 0.8297017713023815 1.0 InChI=1S/C26H42O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-25(29)23(27)21(2)24(28)26(22)30/h6-7,27,30H,3-5,8-20H2,1-2H3 348.0;696.0;448.0;612.0;796.0;448.0;796.0;796.0;1244.0;1144.0;448.0;796.0;708.0;708.0;348.0;448.0;808.0;708.0;348.0;348.0;972.0;1256.0;808.0;696.0 2 57.0689:[C]([C])[C][C];71.0856:[C]([C])[C][C][C];81.0695:[C]([C])[C][C]=[C][C];85.1014:[C]([C])[C][C][C]=[C];95.0856:[C]([C])[C][C]=[C][C][C];109.1004:[C]([C])[C][C]=[C][C][C][C];123.0796:[C]([C])[C][C][C][C][C]=[C][O];127.0757:[C]([C])[C][C][C]=C([C]=O)[O];127.1481:[C]([C])[C][C][C]=[C][C][C][C];128.1514:[C]([C])[C][C][C][C][C][C][C];149.0232:C1([C])=[C]C(C([C])=C(C1=O)[O])=O;150.0267:C1([C])=[C]C(C([C])=C(C1=O)[O])=O;167.0341:C1([C])=C(C(C([C])=C(C1=O)[O])=O)[O];197.0775:[C]([C])[C]C=1C(C(=C([C])C(C1[O])=O)[O])=O;235.1402:[C]([C])[C][C][C][C][C]C=1C([C]=C([C])C(C1[O])=O)=O;275.1625:[C]([C])[C][C][C][C][C][C][C][C]C=1C([C]=C([C])C(C1[O])=O)=O;293.176:[C]([C])[C][C][C][C][C][C][C][C]C=1C(C(=C([C])C(C1[O])=O)[O])=O;307.1877:[C]([C])[C][C][C][C][C][C][C][C][C]C=1C(C(=C([C])C(C1[O])=O)[O])=O;331.2154:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C]C=1C([C]=C([C])C(C1[O])=O)=O;341.2367:[C]([C])[C][C][C]=[C][C][C][C][C][C][C][C][C][C][C][C][C][C]C([C]=O)=[C][C]=O;359.2478:[C]([C])=[C][C][C][C][C][C][C][C][C][C][C][C][C][C]C=1C([C]=C([C])C(C1[O])=O)=O;362.2816:[C]([C])[C][C][C]=[C][C][C][C][C][C][C][C][C][C][C][C][C][C]C([C]=O)=C([C]=O)[O];363.28:[C]([C])[C][C][C]=[C][C][C][C][C][C][C][C][C][C][C][C][C][C]C([C]=O)=C([C]=O)[O];391.2733:[C]([C])[C]=[C][C][C][C][C][C][C][C][C][C][C][C][C][C]C=1C(C(=C([C])C(C1[O])=O)[O])=O 418.308309824 CNP0261740 C26H42O4 57.0689:[C4H9]+;71.0856:[C5H10]+H+;81.0695:[C6H10-H]+;85.1014:[C6H11+H]+H+;95.0856:[C7H12-H]+;109.1004:[C8H14-H]+;123.0796:[C8H13O-2H]+;127.0757:[C7H9O2+H]+H+;127.1481:[C9H17+H]+H+;128.1514:[C9H18+H]+H+;149.0232:[C8H5O3]+;150.0267:[C8H5O3]+H+;167.0341:[C8H7O4]+;197.0775:[C10H11O4+H]+H+;235.1402:[C14H17O3+H]+H+;275.1625:[C17H23O3]+;293.176:[C17H25O4]+;307.1877:[C18H27O4]+;331.2154:[C21H30O3]+H+;341.2367:[C23H35O2-2H]+;359.2478:[C23H33O3+H]+H+;362.2816:[C23H38O3]+;363.28:[C23H38O3]+H+;391.2733:[C24H37O4+H]+H+ UHFFFAOYSA UEFNZITZGVWLFK 180.26400818935144 57.0689_29.2;71.0856_221.7;81.0695_14.6;85.1014_219.3;95.0856_12.4;109.1004_14.9;123.0796_11.5;127.0757_12.2;127.1481_207.1;128.1514_31.7;149.0232_999.0;150.0267_121.8;167.0341_65.8;197.0775_11.7;235.1402_13.6;275.1625_17.1;293.176_15.1;307.1877_21.9;331.2154_9.7;341.2367_13.6;359.2478_10.7;362.2816_23.4;363.28_11.9;391.2733_10.5 24 34 1695 1695_CNP0261740 0.9502206679937443 0.9353270485068588 InChI=1S/C26H42O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-25(28)23(27)21-24(30-2)26(22)29/h10-11,21,28H,3-9,12-20H2,1-2H3 348.0;696.0;448.0;348.0;796.0;348.0;796.0;796.0;1244.0;1144.0;612.0;712.0;708.0;708.0;348.0;448.0;808.0;808.0;612.0;448.0;808.0;808.0;696.0 2 57.0689:[C]([C])[C][C];71.0856:[C]([C])[C][C][C];81.0695:[C]([C])[C][C][C]=[C];85.1014:[C]([C])[C][C][C][C];95.0856:[C]([C])[C][C][C][C]=[C];109.1004:[C]([C])[C][C][C][C][C]=[C];123.0796:[C]([C])[C][C][C][C][C]=[C][O];127.0757:[C]([C])[C][C][C]=C([C]=O)[O];127.1481:[C]([C])[C][C][C][C][C][C][C];128.1514:[C]([C])[C][C][C][C][C][C][C];149.0232:[C]([C])C1=C(C([C]=[C]C1=O)=O)[O];150.0267:[C]([C])C1=C(C([C]=[C]C1=O)=O)[O];167.0341:C1([C])=C(C([C]=C(C1=O)O[C])=O)[O];197.0775:[C]([C])[C]C1=C(C([C]=C(C1=O)O[C])=O)[O];235.1402:[C]([C])[C][C][C][C][C][C]C1=C(C([C]=[C]C1=O)=O)[O];275.1625:[C](=[C])[C][C][C][C][C][C][C][C][C]C1=C(C([C]=[C]C1=O)=O)[O];293.176:[C]([C])[C][C][C][C][C][C][C][C]C1=C(C([C]=C(C1=O)O[C])=O)[O];307.1877:[C](=[C])[C][C][C][C][C][C][C][C][C]C1=C(C([C]=C(C1=O)O[C])=O)[O];331.2154:[C]([C])[C][C][C]=[C][C][C][C][C][C][C][C][C][C]C1=C(C([C]=[C]C1=O)=O)[O];359.2478:[C]([C])[C][C][C][C][C]=[C][C][C][C][C][C][C][C][C][C]C1=C(C([C]=[C]C1=O)=O)[O];362.2816:[C]([C])[C][C][C][C][C][C][C]=[C][C][C][C][C][C][C][C][C][C]C(=C([C]=O)[O])[C]=O;363.28:[C]([C])[C][C][C][C][C][C][C]=[C][C][C][C][C][C][C][C][C][C]C(=C([C]=O)[O])[C]=O;391.2733:[C]([C])[C][C][C][C][C]=[C][C][C][C][C][C][C][C][C][C]C1=C(C([C]=C(C1=O)O[C])=O)[O] 418.308309824 CNP0258076 C26H42O4 57.0689:[C4H9]+;71.0856:[C5H11]+;81.0695:[C6H10-H]+;85.1014:[C6H13]+;95.0856:[C7H12-H]+;109.1004:[C8H14-H]+;123.0796:[C8H13O-2H]+;127.0757:[C7H9O2+H]+H+;127.1481:[C9H18]+H+;128.1514:[C9H18+H]+H+;149.0232:[C8H5O3]+;150.0267:[C8H5O3]+H+;167.0341:[C8H7O4]+;197.0775:[C10H11O4+H]+H+;235.1402:[C14H17O3+H]+H+;275.1625:[C17H21O3+H]+H+;293.176:[C17H24O4]+H+;307.1877:[C18H25O4+H]+H+;331.2154:[C21H29O3+H]+H+;359.2478:[C23H33O3+H]+H+;362.2816:[C23H38O3]+;363.28:[C23H38O3]+H+;391.2733:[C24H37O4+H]+H+ UHFFFAOYSA QMSKBZUESOBMOM 168.6058027317623 57.0689_29.2;71.0856_221.7;81.0695_14.6;85.1014_219.3;95.0856_12.4;109.1004_14.9;123.0796_11.5;127.0757_12.2;127.1481_207.1;128.1514_31.7;149.0232_999.0;150.0267_121.8;167.0341_65.8;197.0775_11.7;235.1402_13.6;275.1625_17.1;293.176_15.1;307.1877_21.9;331.2154_9.7;359.2478_10.7;362.2816_23.4;363.28_11.9;391.2733_10.5 23 34 1695 1695_CNP0258076 0.8677963514876271 0.8722446716156723 InChI=1S/C26H42O4/c1-3-5-7-9-11-13-17-21-29-25(27)23-19-15-16-20-24(23)26(28)30-22-18-14-12-10-8-6-4-2/h15-16,19-20H,3-14,17-18,21-22H2,1-2H3 348.0;1967.0;448.0;348.0;348.0;708.0;796.0;360.0;360.0;720.0;820.0;920.0;908.0;360.0;460.0;448.0;1091.0;1091.0;1291.0 2 57.0689:[C]([C])[C][C];71.0856:[C]([C])[C][C][C];85.1014:[C]([C])[C][C][C][C];121.0284:[c]1[c][c][c]c([c]1)C(=O)[O];127.0757:[C]([C])[C][C][C][C]O[C]=O;127.1481:[C]([C])[C][C][C][C][C][C][C];128.1514:[C]([C])[C][C][C][C][C][C][C];149.0232:[c]1[c][c]c(c([c]1)[C]=O)C(=O)[O];150.0267:[c]1[c][c]c(c([c]1)[C]=O)C(=O)[O];167.0341:[c]1[c][c]c(c([c]1)C(=O)[O])C(=O)[O];235.1402:[C]([C])[C][C][C][C]OC(c1[c][c][c][c]c1[C]=O)=O;275.1625:[C]([C])[C][C][C][C][C][C][C]OC(c1[c][c][c][c]c1[C]=O)=O;293.176:[C]([C])[C][C][C][C][C][C][C]OC(c1[c][c][c][c]c1C(=O)[O])=O;307.1877:[C]([C])[C][C][C][C][C][C][C]OC(c1[c][c][c][c]c1C(=O)O[C])=O;331.2154:[C]([C])[C][C][C][C][C][C][C]OC(c1[c][c][c][c]c1[C]O[C][C][C][C])=O;359.2478:[C]([C])[C][C][C][C][C][C][C]OC(c1[c][c][c][c]c1[C]O[C][C][C][C][C][C])=O;362.2816:[C]([C])[C][C][C][C][C][C][C]OC(c1[c][c][c][c]c1[C]O[C][C][C][C][C][C])=O;363.28:[C]([C])[C][C][C][C][C][C][C]O[C]c([c])[c]C(=O)O[C][C][C][C][C][C][C][C][C];391.2733:[C]([C])[C][C][C][C][C][C][C]OC(c1[c][c][c][c]c1C(=O)O[C][C][C][C][C][C][C])=O 418.308309824 CNP0376016 C26H42O4 57.0689:[C4H9]+;71.0856:[C5H11]+;85.1014:[C6H13]+;121.0284:[C7H4O2]+H+;127.0757:[C7H12O2-H]+;127.1481:[C9H19]+;128.1514:[C9H19]+H+;149.0232:[C8H4O3]+H+;150.0267:[C8H4O3+H]+H+;167.0341:[C8H4O4+2H]+H+;235.1402:[C14H16O3+2H]+H+;275.1625:[C17H23O3]+;293.176:[C17H23O4+H]+H+;307.1877:[C18H25O4+H]+H+;331.2154:[C21H31O3]+;359.2478:[C23H35O3]+;362.2816:[C23H35O3+2H]+H+;363.28:[C23H39O3]+;391.2733:[C24H37O4+H]+H+ UHFFFAOYSA DROMNWUQASBTFM 157.23432062724572 57.0689_29.2;71.0856_221.7;85.1014_219.3;121.0284_46.3;127.0757_12.2;127.1481_207.1;128.1514_31.7;149.0232_999.0;150.0267_121.8;167.0341_65.8;235.1402_13.6;275.1625_17.1;293.176_15.1;307.1877_21.9;331.2154_9.7;359.2478_10.7;362.2816_23.4;363.28_11.9;391.2733_10.5 19 34 1695 1695_CNP0376016 0.7830732750321561 0.8634869370548818 InChI=1S/C26H42O4/c1-5-9-11-15-21(7-3)19-29-25(27)23-17-13-14-18-24(23)26(28)30-20-22(8-4)16-12-10-6-2/h13-14,17-18,21-22H,5-12,15-16,19-20H2,1-4H3 348.0;1967.0;448.0;348.0;696.0;708.0;796.0;360.0;360.0;720.0;820.0;920.0;908.0;360.0;460.0;448.0;1091.0;1091.0;1291.0 2 57.0689:[C]([C])[C][C];71.0856:[C]([C])[C][C][C];85.1014:[C]([C])[C][C][C][C];121.0284:[c]1[c][c][c]c([c]1)C(=O)[O];127.0757:[C]([C])[C]([C][C])[C]O[C]=O;127.1481:[C]([C])[C][C][C][C]([C][C])[C];128.1514:[C]([C])[C][C][C][C]([C][C])[C];149.0232:[c]1[c][c]c(c([c]1)[C]=O)C(=O)[O];150.0267:[c]1[c][c]c(c([c]1)[C]=O)C(=O)[O];167.0341:[c]1[c][c]c(c([c]1)C(=O)[O])C(=O)[O];235.1402:[C]([C])[C]([C][C])[C]OC(c1[c][c][c][c]c1[C]=O)=O;275.1625:[C]([C])[C][C][C][C]([C][C])[C]OC(c1[c][c][c][c]c1[C]=O)=O;293.176:[C]([C])[C][C][C][C]([C][C])[C]OC(c1[c][c][c][c]c1C(=O)[O])=O;307.1877:[C]([C])[C][C][C][C]([C][C])[C]OC(c1[c][c][c][c]c1C(=O)O[C])=O;331.2154:[C]([C])[C][C][C][C]([C][C])[C]OC(c1[c][c][c][c]c1[C]O[C][C][C][C])=O;359.2478:[C]([C])[C][C][C][C]([C][C])[C]OC(c1[c][c][c][c]c1[C]O[C][C]([C][C])[C][C])=O;362.2816:[C]([C])[C][C][C][C]([C][C])[C]OC(c1[c][c][c][c]c1[C]O[C][C]([C][C])[C][C])=O;363.28:[C]([C])[C][C][C][C]([C][C])[C]O[C]c([c])[c]C(=O)O[C][C]([C][C])[C][C][C][C][C];391.2733:[C]([C])[C][C][C][C]([C][C])[C]OC(c1[c][c][c][c]c1C(=O)O[C][C]([C][C])[C][C][C])=O 418.308309824 CNP0143078 C26H42O4 57.0689:[C4H9]+;71.0856:[C5H11]+;85.1014:[C6H12]+H+;121.0284:[C7H4O2]+H+;127.0757:[C7H12O2-H]+;127.1481:[C9H19]+;128.1514:[C9H19]+H+;149.0232:[C8H4O3]+H+;150.0267:[C8H4O3+H]+H+;167.0341:[C8H4O4+2H]+H+;235.1402:[C14H16O3+2H]+H+;275.1625:[C17H23O3]+;293.176:[C17H23O4+H]+H+;307.1877:[C18H25O4+H]+H+;331.2154:[C21H31O3]+;359.2478:[C23H35O3]+;362.2816:[C23H35O3+2H]+H+;363.28:[C23H39O3]+;391.2733:[C24H37O4+H]+H+ UHFFFAOYSA SGKJLUZIKNCQOM 155.6556162926592 57.0689_29.2;71.0856_221.7;85.1014_219.3;121.0284_46.3;127.0757_12.2;127.1481_207.1;128.1514_31.7;149.0232_999.0;150.0267_121.8;167.0341_65.8;235.1402_13.6;275.1625_17.1;293.176_15.1;307.1877_21.9;331.2154_9.7;359.2478_10.7;362.2816_23.4;363.28_11.9;391.2733_10.5 19 34 1695 1695_CNP0143078 0.7779013379663025 0.8580488591269948 InChI=1S/C26H42O4/c1-3-5-7-9-11-12-14-18-22-30-26(28)24-20-16-15-19-23(24)25(27)29-21-17-13-10-8-6-4-2/h15-16,19-20H,3-14,17-18,21-22H2,1-2H3 348.0;1967.0;448.0;348.0;348.0;708.0;796.0;348.0;348.0;720.0;820.0;920.0;908.0;708.0;448.0;448.0;1091.0;1091.0;1291.0 2 57.0689:[C]([C])[C][C];71.0856:[C]([C])[C][C][C];85.1014:[C]([C])[C][C][C][C];121.0284:[c]1[c][c][c]c([c]1)C(=O)[O];127.0757:[C]([C])[C][C][C][C]O[C]=O;127.1481:[C]([C])[C][C][C][C][C][C][C];128.1514:[C]([C])[C][C][C][C][C][C][C];149.0232:[c]1[c][c]c(c([c]1)[C]=O)C(=O)[O];150.0267:[c]1[c][c]c(c([c]1)[C]=O)C(=O)[O];167.0341:[c]1[c][c]c(c([c]1)C(=O)[O])C(=O)[O];235.1402:[C]([C])[C][C][C][C]OC(c1[c][c][c][c]c1[C]=O)=O;275.1625:[C]([C])[C][C][C][C][C][C][C]OC(c1[c][c][c][c]c1[C]=O)=O;293.176:[C]([C])[C][C][C][C][C][C]OC(c1[c][c][c][c]c1C(=O)O[C])=O;307.1877:[C]([C])[C][C][C][C][C][C]OC(c1[c][c][c][c]c1C(=O)O[C][C])=O;331.2154:[C]([C])[C][C][C][C][C][C]O[C]c1[c][c][c][c]c1C(=O)O[C][C][C][C][C];359.2478:[C]([C])[C][C][C][C][C][C]O[C]c1[c][c][c][c]c1C(=O)O[C][C][C][C][C][C][C];362.2816:[C]([C])[C][C][C][C][C][C]O[C]c1[c][c][c][c]c1C(=O)O[C][C][C][C][C][C][C];363.28:[C]([C])[C][C][C][C][C][C][C][C]OC([c]c([c])[C]O[C][C][C][C][C][C][C][C])=O;391.2733:[C]([C])[C][C][C][C][C][C]OC(c1[c][c][c][c]c1C(=O)O[C][C][C][C][C][C][C][C])=O 418.308309824 CNP0174112 C26H42O4 57.0689:[C4H9]+;71.0856:[C5H11]+;85.1014:[C6H13]+;121.0284:[C7H4O2]+H+;127.0757:[C7H12O2-H]+;127.1481:[C9H19]+;128.1514:[C9H19]+H+;149.0232:[C8H4O3]+H+;150.0267:[C8H4O3+H]+H+;167.0341:[C8H4O4+2H]+H+;235.1402:[C14H16O3+2H]+H+;275.1625:[C17H22O3]+H+;293.176:[C17H23O4+H]+H+;307.1877:[C18H25O4+H]+H+;331.2154:[C21H31O3]+;359.2478:[C23H35O3]+;362.2816:[C23H35O3+2H]+H+;363.28:[C23H39O3]+;391.2733:[C24H37O4+H]+H+ UHFFFAOYSA LVAGMBHLXLZJKZ 154.67532656853226 57.0689_29.2;71.0856_221.7;85.1014_219.3;121.0284_46.3;127.0757_12.2;127.1481_207.1;128.1514_31.7;149.0232_999.0;150.0267_121.8;167.0341_65.8;235.1402_13.6;275.1625_17.1;293.176_15.1;307.1877_21.9;331.2154_9.7;359.2478_10.7;362.2816_23.4;363.28_11.9;391.2733_10.5 19 34 1695 1695_CNP0174112 0.7746898457011488 0.8570535370609758 InChI=1S/C26H42O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-24-20-23(28)21-26(29-24)19-18-25(30-26)16-14-22(27)15-17-25/h14-17,23-24,28H,2-13,18-21H2,1H3 348.0;348.0;1256.0;348.0;1451.0;1256.0;1256.0;808.0;1604.0;1056.0;348.0;348.0;1156.0;1504.0;1404.0;1768.0;1044.0;808.0;448.0;448.0;808.0;796.0;796.0;796.0;448.0 2 57.0689:[C]([C])[C][C];71.0856:[C]([C])[C][C][C];81.0695:[C]([C])[C][C][C][C];85.1014:[C]([C])[C][C][C][C];91.055:[C]1=[C][C][C]=[C][C]1[C];95.0856:[C]([C])[C][C][C][C][C];109.1004:[C]([C])[C][C][C][C][C][C];121.0284:[C]1=[C]C([C]=[C]C1([C])[O])=O;123.0796:[C](=[C])C1([C]=[C])[C][C][C]O1;127.0757:[C]([C])[C]1[C][C]([C][C]O1)[O];127.1481:[C]([C])[C][C][C][C][C][C][C];128.1514:[C]([C])[C][C][C][C][C][C][C];145.0866:[C]([C])[C]1[C][C]([C][C](O1)[O])[O];149.0232:[C]1=[C]C([C]=[C][C]1O[C]([C])[O])=O;150.0267:[C]1=[C]C([C]=[C][C]1O[C]([C])[O])=O;197.0775:[C](=[C][C]=O)C1([C])[C][C]C([C][C][O])([O])O1;235.1402:[C]([C])[C]1[C][C]([C]C2([C][C]C([C]=[C])([C]=[C])O2)O1)[O];275.1625:[C]([C])[C][C][C]1[C][C][C]C2([C][C]C3([C]=[C]C([C]=[C]3)=O)O2)O1;293.176:[C]([C])[C][C][C]1[C][C]([C]C2([C][C]C3([C]=[C]C([C]=[C]3)=O)O2)O1)[O];307.1877:[C]([C])[C][C][C][C]1[C][C]([C]C2([C][C]C3([C]=[C]C([C]=[C]3)=O)O2)O1)[O];331.2154:[C]([C])[C][C][C][C][C][C][C]1[C][C][C]C2([C][C]C3([C]=[C]C([C]=[C]3)=O)O2)O1;359.2478:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C]O[C]1[C][C]C2([C]=[C]C([C]=[C]2)=O)O1;362.2816:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C]O[C]1[C][C]C2([C]=[C]C([C]=[C]2)=O)O1;363.28:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C]1[C][C]([C]C2([C][C][C]([C]=[C])O2)O1)[O];391.2733:[C]([C])[C][C][C][C][C][C][C][C][C][C]1[C][C]([C]C2([C][C]C3([C]=[C]C([C]=[C]3)=O)O2)O1)[O] 418.30830982399993 CNP0182183 C26H42O4 57.0689:[C4H9]+;71.0856:[C5H11]+;81.0695:[C6H11-2H]+;85.1014:[C6H13]+;91.055:[C7H6]+H+;95.0856:[C7H13-2H]+;109.1004:[C8H15-2H]+;121.0284:[C7H6O2-H]+;123.0796:[C8H8O+2H]+H+;127.0757:[C7H11O2]+;127.1481:[C9H19]+;128.1514:[C9H19]+H+;145.0866:[C7H11O3+H]+H+;149.0232:[C8H6O3-H]+;150.0267:[C8H6O3]+;197.0775:[C10H11O4+H]+H+;235.1402:[C14H19O3]+;275.1625:[C17H21O3+H]+H+;293.176:[C17H23O4+H]+H+;307.1877:[C18H25O4+H]+H+;331.2154:[C21H29O3+H]+H+;359.2478:[C23H36O3-H]+;362.2816:[C23H36O3+H]+H+;363.28:[C23H40O3-H]+;391.2733:[C24H37O4+H]+H+ UHFFFAOYSA UAFRNLHPKTXIOW 154.49590582347236 57.0689_29.2;71.0856_221.7;81.0695_14.6;85.1014_219.3;91.055_14.6;95.0856_12.4;109.1004_14.9;121.0284_46.3;123.0796_11.5;127.0757_12.2;127.1481_207.1;128.1514_31.7;145.0866_19.5;149.0232_999.0;150.0267_121.8;197.0775_11.7;235.1402_13.6;275.1625_17.1;293.176_15.1;307.1877_21.9;331.2154_9.7;359.2478_10.7;362.2816_23.4;363.28_11.9;391.2733_10.5 25 34 1695 1695_CNP0182183 0.8019216008298948 0.843321055674575 InChI=1S/C26H42O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-24-18-23(28)19-26(30-24)20-25(29-21-26)16-14-22(27)15-17-25/h14-17,23-24,28H,2-13,18-21H2,1H3 348.0;348.0;1256.0;348.0;1451.0;1256.0;1256.0;796.0;1604.0;1044.0;348.0;348.0;1156.0;1868.0;1768.0;1768.0;1044.0;808.0;448.0;448.0;808.0;796.0;796.0;796.0;448.0 2 57.0689:[C]([C])[C][C];71.0856:[C]([C])[C][C][C];81.0695:[C]([C])[C][C][C][C];85.1014:[C]([C])[C][C][C][C];91.055:[C]1=[C][C][C]=[C][C]1[C];95.0856:[C]([C])[C][C][C][C][C];109.1004:[C]([C])[C][C][C][C][C][C];121.0284:[C]1=[C]C([C]=[C][C]1O[C])=O;123.0796:[C](=[C])C1([C]=[C])[C][C][C]O1;127.0757:[C]([C])[C]1[C][C]([C][C]O1)[O];127.1481:[C]([C])[C][C][C][C][C][C][C];128.1514:[C]([C])[C][C][C][C][C][C][C];145.0866:[C]1([C][C]([C])O[C]([C]1)[C][O])[O];149.0232:[C](=[C][C]=O)C1([C])[C][C]([C]O1)[O];150.0267:[C](=[C][C]=O)C1([C])[C][C]([C]O1)[O];197.0775:[C](=[C][C]=O)C1([C])[C]C([C][C][O])([C]O1)[O];235.1402:[C]([C])[C]1[C][C]([C]C2([C]C([C]=[C])([C]=[C])O[C]2)O1)[O];275.1625:[C]([C])[C][C][C]1[C][C][C]C2([C]C3([C]=[C]C([C]=[C]3)=O)O[C]2)O1;293.176:[C]([C])[C][C][C]1[C][C]([C]C2([C]C3([C]=[C]C([C]=[C]3)=O)O[C]2)O1)[O];307.1877:[C]([C])[C][C][C][C]1[C][C]([C]C2([C]C3([C]=[C]C([C]=[C]3)=O)O[C]2)O1)[O];331.2154:[C]([C])[C][C][C][C][C][C][C]1[C][C][C]C2([C]C3([C]=[C]C([C]=[C]3)=O)O[C]2)O1;359.2478:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C]O[C]1[C]C2([C]=[C]C([C]=[C]2)=O)O[C]1;362.2816:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C]O[C]1[C]C2([C]=[C]C([C]=[C]2)=O)O[C]1;363.28:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C]1[C][C]([C]C2([C][C]([C]=[C])O[C]2)O1)[O];391.2733:[C]([C])[C][C][C][C][C][C][C][C][C][C]1[C][C]([C]C2([C]C3([C]=[C]C([C]=[C]3)=O)O[C]2)O1)[O] 418.30830982399993 CNP0372200 C26H42O4 57.0689:[C4H9]+;71.0856:[C5H11]+;81.0695:[C6H11-2H]+;85.1014:[C6H13]+;91.055:[C7H6]+H+;95.0856:[C7H13-2H]+;109.1004:[C8H15-2H]+;121.0284:[C7H6O2-H]+;123.0796:[C8H8O+2H]+H+;127.0757:[C7H11O2]+;127.1481:[C9H19]+;128.1514:[C9H19]+H+;145.0866:[C7H11O3+H]+H+;149.0232:[C8H7O3-2H]+;150.0267:[C8H7O3-H]+;197.0775:[C10H11O4+H]+H+;235.1402:[C14H19O3]+;275.1625:[C17H21O3+H]+H+;293.176:[C17H23O4+H]+H+;307.1877:[C18H25O4+H]+H+;331.2154:[C21H29O3+H]+H+;359.2478:[C23H36O3-H]+;362.2816:[C23H36O3+H]+H+;363.28:[C23H40O3-H]+;391.2733:[C24H37O4+H]+H+ UHFFFAOYSA PQIGSVPFTWKKNS 152.0204336863741 57.0689_29.2;71.0856_221.7;81.0695_14.6;85.1014_219.3;91.055_14.6;95.0856_12.4;109.1004_14.9;121.0284_46.3;123.0796_11.5;127.0757_12.2;127.1481_207.1;128.1514_31.7;145.0866_19.5;149.0232_999.0;150.0267_121.8;197.0775_11.7;235.1402_13.6;275.1625_17.1;293.176_15.1;307.1877_21.9;331.2154_9.7;359.2478_10.7;362.2816_23.4;363.28_11.9;391.2733_10.5 25 34 1695 1695_CNP0372200 0.8169421344445154 0.8214721104665146 InChI=1S/C26H42O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-30-26(28)20-18-23-17-19-24(29-2)22-25(23)27/h17-20,22,27H,3-16,21H2,1-2H3 348.0;1224.0;448.0;348.0;348.0;972.0;1772.0;696.0;348.0;348.0;1684.0;1584.0;1584.0;1672.0;1191.0;808.0;448.0;448.0;808.0;808.0;1224.0 2 57.0689:[C]([C])[C][C];71.0856:[C]([C])[C][C][C];85.1014:[C]([C])[C][C][C][C];121.0284:[c]1[c]c([C])c([c]c1[O])[O];123.0796:[c]([c][c][C]=[C])c([c])O[C];127.0757:[C]([C])[C][C]OC([C]=[C])=O;127.1481:[C]([C])[C][C][C][C][C][C][C];128.1514:[C]([C])[C][C][C][C][C][C][C];149.0232:[c][c]c([C]=[C]C(=O)[O])c([c])[O];150.0267:[c][c]c([C]=[C]C(=O)[O])c([c])[O];167.0341:[C](=[C][c]c([c][c]O[C])[O])C(=O)[O];197.0775:[C](=[C][c]c([c][c]O[C])[O])C(=O)O[C][C];235.1402:[C]([C])[C][C]O[C][C]=[C]c1[c][c]c([c]c1[O])O[C];275.1625:[C]([C])[C][C][C][C][C][C]OC([C]=[C]c1[c][c][c][c]c1[O])=O;293.176:[C]([C])[C][C][C][C][C]OC([C]=[C]c1[c][c]c([c]c1[O])O[C])=O;307.1877:[C]([C])[C][C][C][C][C][C]OC([C]=[C]c1[c][c]c([c]c1[O])O[C])=O;331.2154:[C]([C])[C][C][C][C][C][C][C][C][C][C]OC([C]=[C]c1[c][c][c][c]c1[O])=O;359.2478:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C]OC([C]=[C]c1[c][c][c][c]c1[O])=O;362.2816:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C]OC([C]=[C]c([c])c([c])[O])=O;363.28:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C]OC([C]=[C]c([c])c([c])[O])=O;391.2733:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C]OC([C]=[C]c1[c][c]c([c]c1[O])O[C])=O 418.30830982399993 CNP0246605 C26H42O4 57.0689:[C4H9]+;71.0856:[C5H11]+;85.1014:[C6H13]+;121.0284:[C7H5O2]+;123.0796:[C8H8O+2H]+H+;127.0757:[C7H10O2]+H+;127.1481:[C9H19]+;128.1514:[C9H19]+H+;149.0232:[C8H6O3-H]+;150.0267:[C8H6O3]+;167.0341:[C8H7O4]+;197.0775:[C10H11O4+H]+H+;235.1402:[C14H17O3+H]+H+;275.1625:[C17H21O3+H]+H+;293.176:[C17H23O4+H]+H+;307.1877:[C18H25O4+H]+H+;331.2154:[C21H29O3+H]+H+;359.2478:[C23H33O3+H]+H+;362.2816:[C23H38O3]+;363.28:[C23H38O3]+H+;391.2733:[C24H37O4+H]+H+ UHFFFAOYSA MCCOHOMYYHZPDM 148.0818552484596 57.0689_29.2;71.0856_221.7;85.1014_219.3;121.0284_46.3;123.0796_11.5;127.0757_12.2;127.1481_207.1;128.1514_31.7;149.0232_999.0;150.0267_121.8;167.0341_65.8;197.0775_11.7;235.1402_13.6;275.1625_17.1;293.176_15.1;307.1877_21.9;331.2154_9.7;359.2478_10.7;362.2816_23.4;363.28_11.9;391.2733_10.5 21 34 1695 1695_CNP0246605 0.8072920131806278 0.8214721104665146 InChI=1S/C26H42O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-30-26(28)20-18-23-17-19-24(27)25(22-23)29-2/h17-20,22,27H,3-16,21H2,1-2H3 348.0;1224.0;448.0;348.0;348.0;972.0;1772.0;696.0;348.0;348.0;1684.0;1584.0;1584.0;1672.0;1191.0;808.0;448.0;448.0;808.0;808.0;1224.0 2 57.0689:[C]([C])[C][C];71.0856:[C]([C])[C][C][C];85.1014:[C]([C])[C][C][C][C];121.0284:[c]1[c]c([C])[c]c(c1[O])[O];123.0796:[c][c]c([C]=[C])[c][c]O[C];127.0757:[C]([C])[C][C]OC([C]=[C])=O;127.1481:[C]([C])[C][C][C][C][C][C][C];128.1514:[C]([C])[C][C][C][C][C][C][C];149.0232:[c]([c]c([C]=[C]C(=O)[O])[c])[c][O];150.0267:[c]([c]c([C]=[C]C(=O)[O])[c])[c][O];167.0341:[C](=[C][c][c]c([c][O])O[C])C(=O)[O];197.0775:[C](=[C][c][c]c([c][O])O[C])C(=O)O[C][C];235.1402:[C]([C])[C][C]O[C][C]=[C]c1[c][c]c(c([c]1)O[C])[O];275.1625:[C]([C])[C][C][C][C][C][C]OC([C]=[C]c1[c][c]c([c][c]1)[O])=O;293.176:[C]([C])[C][C][C][C][C]OC([C]=[C]c1[c][c]c(c([c]1)O[C])[O])=O;307.1877:[C]([C])[C][C][C][C][C][C]OC([C]=[C]c1[c][c]c(c([c]1)O[C])[O])=O;331.2154:[C]([C])[C][C][C][C][C][C][C][C][C][C]OC([C]=[C]c1[c][c]c([c][c]1)[O])=O;359.2478:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C]OC([C]=[C]c1[c][c]c([c][c]1)[O])=O;362.2816:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C]OC([C]=[C][c][c][c][c][O])=O;363.28:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C]OC([C]=[C][c][c][c]O[C])=O;391.2733:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C]OC([C]=[C]c1[c][c]c(c([c]1)O[C])[O])=O 418.30830982399993 CNP0286627 C26H42O4 57.0689:[C4H9]+;71.0856:[C5H11]+;85.1014:[C6H13]+;121.0284:[C7H5O2]+;123.0796:[C8H8O+2H]+H+;127.0757:[C7H10O2]+H+;127.1481:[C9H19]+;128.1514:[C9H19]+H+;149.0232:[C8H6O3-H]+;150.0267:[C8H6O3]+;167.0341:[C8H7O4]+;197.0775:[C10H11O4+H]+H+;235.1402:[C14H17O3+H]+H+;275.1625:[C17H21O3+H]+H+;293.176:[C17H23O4+H]+H+;307.1877:[C18H25O4+H]+H+;331.2154:[C21H29O3+H]+H+;359.2478:[C23H33O3+H]+H+;362.2816:[C23H38O3]+;363.28:[C23H39O3]+;391.2733:[C24H37O4+H]+H+ UHFFFAOYSA ZISDTRGMDDVTKY 148.0818552484596 57.0689_29.2;71.0856_221.7;85.1014_219.3;121.0284_46.3;123.0796_11.5;127.0757_12.2;127.1481_207.1;128.1514_31.7;149.0232_999.0;150.0267_121.8;167.0341_65.8;197.0775_11.7;235.1402_13.6;275.1625_17.1;293.176_15.1;307.1877_21.9;331.2154_9.7;359.2478_10.7;362.2816_23.4;363.28_11.9;391.2733_10.5 21 34 1695 1695_CNP0286627 0.8582689958939456 0.8171726072943064 InChI=1S/C26H42O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-30-26(29)20-18-23-17-19-24(27)25(28)22-23/h17-20,22,27-28H,2-16,21H2,1H3 348.0;1224.0;448.0;348.0;348.0;712.0;696.0;348.0;348.0;1684.0;1584.0;1572.0;1672.0;1191.0;808.0;448.0;448.0;808.0;808.0;1291.0 2 57.0689:[C]([C])[C][C];71.0856:[C]([C])[C][C][C];85.1014:[C]([C])[C][C][C][C];121.0284:[c]1[c]c([C])[c]c(c1[O])[O];127.0757:[C]([C])[C][C]OC([C]=[C])=O;127.1481:[C]([C])[C][C][C][C][C][C][C];128.1514:[C]([C])[C][C][C][C][C][C][C];149.0232:[C](=[C][c][c]c(c([c])[O])[O])[C]=O;150.0267:[C](=[C][c][c]c(c([c])[O])[O])[C]=O;167.0341:[C](=[C][c][c]c([c][O])[O])C(=O)O[C];197.0775:[C]([C])[C]OC([C]=[C][c][c]c([c][O])[O])=O;235.1402:[C]([C])[C][C][C]O[C][C]=[C]c1[c][c]c(c([c]1)[O])[O];275.1625:[C]([C])[C][C][C][C][C][C]OC([C]=[C]c1[c][c][c]c([c]1)[O])=O;293.176:[C]([C])[C][C][C][C][C][C]OC([C]=[C]c1[c][c]c(c([c]1)[O])[O])=O;307.1877:[C]([C])[C][C][C][C][C][C][C]OC([C]=[C]c1[c][c]c(c([c]1)[O])[O])=O;331.2154:[C]([C])[C][C][C][C][C][C][C][C][C][C]OC([C]=[C]c1[c][c][c]c([c]1)[O])=O;359.2478:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C]OC([C]=[C]c1[c][c][c]c([c]1)[O])=O;362.2816:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C]O[C][C]=[C]c1[c][c]c(c([c]1)[O])[O];363.28:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]OC([C]=[C][c][c][c][O])=O;391.2733:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C]OC([C]=[C]c1[c][c]c(c([c]1)[O])[O])=O 418.30830982399993 CNP0216958 C26H42O4 57.0689:[C4H9]+;71.0856:[C5H11]+;85.1014:[C6H13]+;121.0284:[C7H6O2-H]+;127.0757:[C7H10O2]+H+;127.1481:[C9H19]+;128.1514:[C9H19]+H+;149.0232:[C8H6O3-H]+;150.0267:[C8H6O3]+;167.0341:[C8H7O4]+;197.0775:[C10H11O4+H]+H+;235.1402:[C14H17O3+H]+H+;275.1625:[C17H21O3+H]+H+;293.176:[C17H23O4+H]+H+;307.1877:[C18H25O4+H]+H+;331.2154:[C21H29O3+H]+H+;359.2478:[C23H33O3+H]+H+;362.2816:[C23H35O3+2H]+H+;363.28:[C23H39O3]+;391.2733:[C24H37O4+H]+H+ UHFFFAOYSA XMHXYEHEFCWYMP 147.3068095734145 57.0689_29.2;71.0856_221.7;85.1014_219.3;121.0284_46.3;127.0757_12.2;127.1481_207.1;128.1514_31.7;149.0232_999.0;150.0267_121.8;167.0341_65.8;197.0775_11.7;235.1402_13.6;275.1625_17.1;293.176_15.1;307.1877_21.9;331.2154_9.7;359.2478_10.7;362.2816_23.4;363.28_11.9;391.2733_10.5 20 34 1695 1695_CNP0216958 0.8444921764682234 0.7983568005950633 InChI=1S/C26H42O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-26(28)30-21-16-17-23-19-20-24(27)25(22-23)29-2/h16-17,19-20,22,27H,3-15,18,21H2,1-2H3 348.0;1224.0;448.0;348.0;1784.0;348.0;1584.0;972.0;1684.0;696.0;348.0;348.0;1772.0;1672.0;1672.0;1191.0;808.0;448.0;448.0;808.0;808.0;1224.0 2 57.0689:[C]([C])[C][C];71.0856:[C]([C])[C][C][C];81.0695:[C](=[C][C])c([c])[c];85.1014:[C]([C])[C][C][C][C];91.055:[C](=[C][C])c([c][c])[c];121.0284:[c]1[c]c([C])[c]c(c1[O])[O];123.0796:[C](=[C][C])c([c])[c][c]O[C];127.0757:[C]([C])[C]C(=O)O[C][C]=[C];127.1481:[C]([C])[C][C][C][C][C][C][C];128.1514:[C]([C])[C][C][C][C][C][C][C];149.0232:[C](=[C][C]O[C]=O)[c][c][c][c][O];150.0267:[C](=[C][C]O[C]=O)[c][c][c][c][O];197.0775:[C](=[C][C]OC([C])=O)[c][c]c([c][O])O[C];235.1402:[C]([C])[C][C]O[C][C]=[C]c1[c][c]c(c([c]1)O[C])[O];275.1625:[C]([C])[C][C][C][C][C]C(=O)O[C][C]=[C]c1[c][c]c([c][c]1)[O];293.176:[C]([C])[C][C][C][C]C(=O)O[C][C]=[C]c1[c][c]c(c([c]1)O[C])[O];307.1877:[C]([C])[C][C][C][C][C]C(=O)O[C][C]=[C]c1[c][c]c(c([c]1)O[C])[O];331.2154:[C]([C])[C][C][C][C][C][C][C][C][C]C(=O)O[C][C]=[C]c1[c][c]c([c][c]1)[O];359.2478:[C]([C])[C][C][C][C][C][C][C][C][C][C][C]C(=O)O[C][C]=[C]c1[c][c]c([c][c]1)[O];362.2816:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C]C(=O)O[C][C]=[C][c][c][c][c][O];363.28:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C]C(=O)O[C][C]=[C][c][c][c]O[C];391.2733:[C]([C])[C][C][C][C][C][C][C][C][C][C][C]C(=O)O[C][C]=[C]c1[c][c]c(c([c]1)O[C])[O] 418.308309824 CNP0182300 C26H42O4 57.0689:[C4H9]+;71.0856:[C5H11]+;81.0695:[C6H6+2H]+H+;85.1014:[C6H13]+;91.055:[C7H7]+;121.0284:[C7H5O2]+;123.0796:[C8H9O+H]+H+;127.0757:[C7H10O2]+H+;127.1481:[C9H19]+;128.1514:[C9H19]+H+;149.0232:[C8H7O3-2H]+;150.0267:[C8H7O3-H]+;197.0775:[C10H11O4+H]+H+;235.1402:[C14H17O3+H]+H+;275.1625:[C17H21O3+H]+H+;293.176:[C17H23O4+H]+H+;307.1877:[C18H25O4+H]+H+;331.2154:[C21H29O3+H]+H+;359.2478:[C23H33O3+H]+H+;362.2816:[C23H38O3]+;363.28:[C23H39O3]+;391.2733:[C24H37O4+H]+H+ UHFFFAOYSA YIBOXUZUHGOJRD 143.9149968404929 57.0689_29.2;71.0856_221.7;81.0695_14.6;85.1014_219.3;91.055_14.6;121.0284_46.3;123.0796_11.5;127.0757_12.2;127.1481_207.1;128.1514_31.7;149.0232_999.0;150.0267_121.8;197.0775_11.7;235.1402_13.6;275.1625_17.1;293.176_15.1;307.1877_21.9;331.2154_9.7;359.2478_10.7;362.2816_23.4;363.28_11.9;391.2733_10.5 22 34 1695 1695_CNP0182300 0.8330815664916676 0.745330931442276 InChI=1S/C26H42O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-19-25(29-22(3)27)21(2)26(20-24)30-23(4)28/h19-20H,5-18H2,1-4H3 348.0;908.0;448.0;348.0;1572.0;348.0;1572.0;1572.0;1772.0;1772.0;348.0;348.0;1784.0;1572.0;1324.0;708.0;808.0;448.0;448.0;808.0;808.0;808.0 2 57.0689:[C]([C])[C][C];71.0856:[C]([C])[C][C][C];81.0695:[C]([C])[C][C][c][c];85.1014:[C]([C])[C][C][C][C];95.0856:[C]([C])[C][C][C][c][c];109.1004:[C]([C])[C][C][C][C][c][c];121.0284:C([C])(=O)O[c][c]c([C])[c];127.0757:[C]([C])[c][c][c]OC([C])=O;127.1481:[C]([C])[C][C][C][C][C][C][C];128.1514:[C]([C])[C][C][C][C][C][C][C];150.0267:c([C])(c([c])[O])c([c])OC([C])=O;167.0341:C([C])(=O)Oc([c])[c][c]OC([C])=O;197.0775:c([C])(c([c])OC([C])=O)c([c])OC([C])=O;235.1402:[C]([C])[C][C][C]c1[c]c(c([C])c([c]1)OC([C])=O)[O];275.1625:[C]([C])[C][C][C][C][C][C]c1[c]c(c([C])c([c]1)OC([C])=O)[O];293.176:[C]([C])[C][C][C][C]c1[c]c(c([C])c([c]1)OC([C])=O)OC([C])=O;307.1877:[C]([C])[C][C][C][C][C]c1[c]c(c([C])c([c]1)OC([C])=O)OC([C])=O;331.2154:[C]([C])[C][C][C][C][C][C][C][C][C][C]c1[c]c(c([C])c([c]1)OC([C])=O)[O];359.2478:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C]c1[c]c(c([C])c([c]1)OC([C])=O)[O];362.2816:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C]c1[c]c(c([C])c([c]1)OC([C])=O)[O];363.28:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C]c1[c]c(c([C])c([c]1)OC([C])=O)[O];391.2733:[C]([C])[C][C][C][C][C][C][C][C][C][C][C]c1[c]c(c([C])c([c]1)OC([C])=O)OC([C])=O 418.308309824 CNP0230212 C26H42O4 57.0689:[C4H9]+;71.0856:[C5H11]+;81.0695:[C6H9]+;85.1014:[C6H13]+;95.0856:[C7H11]+;109.1004:[C8H13]+;121.0284:[C7H7O2-2H]+;127.0757:[C7H8O2+2H]+H+;127.1481:[C9H19]+;128.1514:[C9H19]+H+;150.0267:[C8H8O3-2H]+;167.0341:[C8H7O4]+;197.0775:[C10H11O4+H]+H+;235.1402:[C14H18O3]+H+;275.1625:[C17H24O3-H]+;293.176:[C17H23O4+H]+H+;307.1877:[C18H25O4+H]+H+;331.2154:[C21H32O3-H]+;359.2478:[C23H36O3-H]+;362.2816:[C23H36O3+H]+H+;363.28:[C23H36O3+2H]+H+;391.2733:[C24H37O4+H]+H+ UHFFFAOYSA JOIGCDBDIQOQSW 134.3563411292874 57.0689_29.2;71.0856_221.7;81.0695_14.6;85.1014_219.3;95.0856_12.4;109.1004_14.9;121.0284_46.3;127.0757_12.2;127.1481_207.1;128.1514_31.7;150.0267_121.8;167.0341_65.8;197.0775_11.7;235.1402_13.6;275.1625_17.1;293.176_15.1;307.1877_21.9;331.2154_9.7;359.2478_10.7;362.2816_23.4;363.28_11.9;391.2733_10.5 22 34 1695 1695_CNP0230212 0.6669234748522436 0.6570733110142308 InChI=1S/C26H42O4/c1-3-4-9-17-24(28)18-13-7-5-6-12-16-23(25(21(2)27)26(29)30)20-19-22-14-10-8-11-15-22/h8,10-11,13-15,18,21,23-25,27-28H,3-7,9,12,16-17,19-20H2,1-2H3,(H,29,30) 348.0;1684.0;448.0;348.0;796.0;896.0;348.0;796.0;708.0;696.0;348.0;796.0;1772.0;1672.0;696.0;896.0;348.0;696.0;1291.0 2 57.0689:[C]([C])[C][C];71.0856:[C]([C])[C][C][C];81.0695:[C]([C][C][C]=[C])[C];85.1014:[C]([C][C][C]=[C])[C];91.055:[c]1[c][c][c]c([c]1)[C];95.0856:[C]([C][C][C]=[C])[C][C];109.1004:[C]([C])[C][C][C][C][C]=[C];145.0866:[C]([C])[C][C]([C]([C])[O])C(=O)[O];235.1402:[c]1[c][c][c]c([c]1)[C][C][C]([C])[C]([C]([C])[O])C(=O)[O];275.1625:[C]([C][C])[C][C][C]([C][C]c1[c][c][c][c][c]1)[C]([C][O])C(=O)[O];293.176:[C]([C][C][C]=[C][C][O])[C][C][C]([C][C][c][c])[C]([C]([C])[O])C(=O)[O];307.1877:[C]([C][C][C]=[C][C][O])[C][C][C]([C][C][c][c][c])[C]([C]([C])[O])C(=O)[O];331.2154:[C]([C][C][C]=[C][C]([C][C])[O])[C][C][C]([C][C]c1[c][c][c][c][c]1)[C]C(=O)[O];341.2367:[C]([C][C][C]=[C][C]([C][C][C])[O])[C][C][C]([C][C]c1[c][c][c][c][c]1)[C][C]([C])[O];341.2672:[C]([C])[C][C][C][C]([C]=[C][C][C][C][C][C][C]([C][C])[C]([C]([C])[O])C(=O)[O])[O];359.2478:[C]([C])[C][C][C]([C]=[C][C][C][C][C][C][C]([C][C]c1[c][c][c][c][c]1)[C]C(=O)[O])[O];362.2816:[C]([C][C][C]=[C][C]([C][C])[O])[C][C][C]([C][C]c1[c][c][c][c][c]1)[C]([C]([C])[O])[C][O];363.28:[C]([C])[C][C][C][C]([C]=[C][C][C][C][C][C][C]([C][C][c][c][c])[C]([C][C])C(=O)[O])[O];391.2733:[C]([C][C][C]=[C][C]([C][C][C])[O])[C][C][C]([C][C]c1[c][c][c][c][c]1)[C]([C]([C])[O])C(=O)[O] 418.30830982399993 CNP0416759 C26H42O4 57.0689:[C4H9]+;71.0856:[C5H11]+;81.0695:[C6H10-H]+;85.1014:[C6H10+2H]+H+;91.055:[C7H7]+;95.0856:[C7H12-H]+;109.1004:[C8H13]+;145.0866:[C7H12O3]+H+;235.1402:[C14H19O3]+;275.1625:[C17H24O3-H]+;293.176:[C17H27O4-2H]+;307.1877:[C18H28O4-H]+;331.2154:[C21H30O3]+H+;341.2367:[C23H35O2-2H]+;341.2672:[C20H37O4]+;359.2478:[C23H34O3]+H+;362.2816:[C23H35O3+2H]+H+;363.28:[C23H37O3+H]+H+;391.2733:[C24H37O4+H]+H+ UHFFFAOYSA RNNFUQMZRJKOML 118.44666871767356 57.0689_29.2;71.0856_221.7;81.0695_14.6;85.1014_219.3;91.055_14.6;95.0856_12.4;109.1004_14.9;145.0866_19.5;235.1402_13.6;275.1625_17.1;293.176_15.1;307.1877_21.9;331.2154_9.7;341.2367_13.6;341.2672_17.3;359.2478_10.7;362.2816_23.4;363.28_11.9;391.2733_10.5 19 34 1695 1695_CNP0416759 0.6926291930889218 0.6415466534885025 InChI=1S/C26H42O4/c1-17(2)29-24-15-20(16-28-19(4)27)22(30-24)11-10-21-18(3)9-12-23-25(5,6)13-8-14-26(21,23)7/h16-17,21-24H,3,8-15H2,1-2,4-7H3 696.0;908.0;696.0;696.0;1044.0;696.0;1044.0;1044.0;960.0;1492.0;1168.0;908.0;796.0;1056.0;1056.0;796.0;1156.0;808.0;1280.0;360.0;808.0 2 57.0689:[C]([C])([C])[C];71.0856:[C]([C])[C]([C])[C];81.0695:[C][C]C(=[C])[C][C];85.1014:[C]([C][C])[C]([C])[C];95.0856:[C][C][C]C(=[C])[C][C];109.1004:[C]1[C][C][C]([C])[C][C]1[C];127.0757:[C]([C])([C])O[C]1[C][C][C]O1;127.1481:[C]([C])[C]C([C])([C])[C][C][C];145.0866:[C]([C])([C])O[C]([C][C]=[C][O])[O];173.0796:C([C])(=O)O[C]=C1[C][C]([O])O[C]1[C];197.0775:[C]([C])O[C]1[C]C(=[C]OC([C])=O)[C]([C])O1;235.1402:[C]([C][C]C(=[C])[C][C])[C]1C([C][C]O1)=[C]OC([C])=O;275.1625:[C]([C][C]1C(=[C])[C][C][C][C]1[C])[C]2C([C][C]O2)=[C]OC([C])=O;293.176:[C]([C][C]C(=[C])[C][C])[C]1C([C][C](O[C]([C])[C])O1)=[C]OC([C])=O;307.1877:[C]([C][C]1C(=[C])[C][C][C]C1([C])[C])[C]2C([C][C]([O])O2)=[C]OC([C])=O;331.2154:[C]([C][C]1C(=[C])[C][C][C]2C([C])([C])[C][C][C]C12[C])[C]([C]=[C]OC([C])=O)[O];341.2367:[C]([C][C]1C(=[C])[C][C][C]2C([C])([C])[C][C][C]C12[C])[C]C([C][C])=[C]OC([C])=O;359.2478:[C]([C][C]1C(=[C])[C][C][C]2C([C])([C])[C][C][C]C12[C])[C]3C([C][C]O3)=[C]OC([C])=O;362.2816:[C]([C][C]1C(=[C])[C][C][C]2C([C])([C])[C][C][C]C12[C])[C]3C([C][C](O[C][C])O3)=[C][O];363.28:[C]([C][C]1C(=[C])[C][C][C]2C([C])([C])[C][C][C]C12[C])[C]3C([C][C](O[C][C])O3)=[C][O];391.2733:[C]([C][C]1C(=[C])[C][C][C](C([C])([C])[C])[C]1[C])[C]2C([C][C](O[C]([C])[C])O2)=[C]OC([C])=O 418.308309824 CNP0292472 C26H42O4 57.0689:[C4H8]+H+;71.0856:[C5H10]+H+;81.0695:[C6H9]+;85.1014:[C6H12]+H+;95.0856:[C7H11]+;109.1004:[C8H13]+;127.0757:[C7H11O2]+;127.1481:[C9H17+H]+H+;145.0866:[C7H11O3+H]+H+;173.0796:[C8H10O4+2H]+H+;197.0775:[C10H14O4-H]+;235.1402:[C14H19O3]+;275.1625:[C17H23O3]+;293.176:[C17H26O4-H]+;307.1877:[C18H25O4+H]+H+;331.2154:[C21H32O3-H]+;341.2367:[C23H35O2-2H]+;359.2478:[C23H35O3]+;362.2816:[C23H36O3+H]+H+;363.28:[C23H36O3+2H]+H+;391.2733:[C24H38O4]+H+ UHFFFAOYSA XMYJMCJXUWUUNU 115.64777119830242 57.0689_29.2;71.0856_221.7;81.0695_14.6;85.1014_219.3;95.0856_12.4;109.1004_14.9;127.0757_12.2;127.1481_207.1;145.0866_19.5;173.0796_9.7;197.0775_11.7;235.1402_13.6;275.1625_17.1;293.176_15.1;307.1877_21.9;331.2154_9.7;341.2367_13.6;359.2478_10.7;362.2816_23.4;363.28_11.9;391.2733_10.5 21 34 1695 1695_CNP0292472 0.6528214254178009 0.5945731414867899 InChI=1S/C26H42O4/c1-16(2)6-7-17(3)20-8-9-21(25(20,4)12-13-27)19-15-23(29)22-14-18(28)10-11-26(22,5)24(19)30/h6-7,15-18,20-23,27-29H,8-14H2,1-5H3 612.0;1392.0;448.0;696.0;796.0;896.0;1256.0;1044.0;796.0;1244.0;1156.0;1044.0;796.0;796.0;796.0;696.0;696.0;1044.0;696.0;796.0 2 57.0689:[C]([C])([C])[C];71.0856:[C]=[C][C]([C])[C];81.0695:[C](=[C][C][C])[C][C];85.1014:[C](=[C][C][C])[C][C];91.055:[C]1[C][C][C][C][C]1[C];95.0856:[C](=[C][C][C])[C]([C])[C];109.1004:[C](=[C][C]([C])[C])[C]([C])[C];121.0284:[C]1=[C][C]([C][C]([C])C1=O)[O];123.0796:[C]1[C][C][C][C]([C][O])[C]1[C];127.0757:[C]1[C][C]([C][C]([C][O])[C]1)[O];235.1402:[C]([C])[C]C1=[C][C]([C]2[C][C]([C][C]C2([C])C1=O)[O])[O];275.1625:[C]1[C][C][C]([C])[C]1C2=[C][C]([C]3[C][C]([C][C]C3([C])C2=O)[O])[O];293.176:[C]1[C][C]([C][C]2[C]([C]=C([C]([C])[C]([C])[C][C][O])C(C12[C])=O)[O])[O];307.1877:[C]1[C][C][C]([C][C][O])[C]1C2=[C][C]([C]3[C][C]([C][C]C3([C])C2=O)[O])[O];331.2154:[C](=[C])[C]([C])[C]1[C][C][C](C2=[C][C]([C]3[C][C]([C][C]C3([C])C2=O)[O])[O])[C]1[C];341.2367:[C](=[C][C]([C])[C])[C]([C])[C]1[C][C][C](C2=[C][C]([C]([C])C([C])([C])C2=O)[O])C1([C])[C];359.2478:[C](=[C][C][C])[C]([C])[C]1[C][C][C](C2=[C][C]([C]3[C][C]([C][C]C3([C])C2=O)[O])[O])[C]1[C];362.2816:[C](=[C][C]([C])[C])[C]([C])[C]1[C][C][C](C2=[C][C]([C]C([C])([C])C2=O)[O])C1([C])[C][C][O];363.28:[C](=[C][C]([C])[C])[C]([C])[C]([C])C([C])([C][C][O])[C]([C])[C]=[C][C]([C][C][C]([C][C])[O])[O];391.2733:[C](=[C][C]([C])[C])[C]([C])[C]1[C][C][C](C2=[C][C]([C]([C][C][O])[C]([C])C2=O)[O])C1([C])[C][C][O] 418.30830982399993 CNP0149211 C26H42O4 57.0689:[C4H8]+H+;71.0856:[C5H9+H]+H+;81.0695:[C6H10-H]+;85.1014:[C6H10+2H]+H+;91.055:[C7H9-2H]+;95.0856:[C7H11]+;109.1004:[C8H14-H]+;121.0284:[C7H7O2-2H]+;123.0796:[C8H12O-H]+;127.0757:[C7H11O2]+;235.1402:[C14H20O3-H]+;275.1625:[C17H24O3-H]+;293.176:[C17H26O4-H]+;307.1877:[C18H26O4]+H+;331.2154:[C21H30O3]+H+;341.2367:[C23H33O2]+;359.2478:[C23H34O3]+H+;362.2816:[C23H36O3+H]+H+;363.28:[C23H39O3]+;391.2733:[C24H38O4]+H+ UHFFFAOYSA ACZCILMNXPHLSP 107.1801376461431 57.0689_29.2;71.0856_221.7;81.0695_14.6;85.1014_219.3;91.055_14.6;95.0856_12.4;109.1004_14.9;121.0284_46.3;123.0796_11.5;127.0757_12.2;235.1402_13.6;275.1625_17.1;293.176_15.1;307.1877_21.9;331.2154_9.7;341.2367_13.6;359.2478_10.7;362.2816_23.4;363.28_11.9;391.2733_10.5 20 34 1695 1695_CNP0149211 0.9895683893445407 0.5922121083704214 InChI=1S/C26H42O4/c1-15(28)22-16(14-27)26(6)20(12-17(22)29)25(5)11-8-18-23(2,3)9-7-10-24(18,4)19(25)13-21(26)30/h14,16-22,29-30H,7-13H2,1-6H3 696.0;696.0;696.0;696.0;1492.0;696.0;1492.0;1044.0;1256.0;1492.0;1044.0;1244.0;1156.0;796.0;1392.0;1056.0;1256.0;796.0;696.0 2 57.0689:[C]([C])([C])[C];71.0856:[C]([C])[C]([C])[C];81.0695:[C]([C])[C]([C])[C][C];85.1014:[C]([C][C])[C]([C])[C];95.0856:[C]([C])[C]([C])[C][C][C];109.1004:[C]1[C][C][C]([C])[C][C]1[C];127.0757:C([C])([C]([C][C]=O)[C][C])=O;127.1481:[C]([C][C])C([C])([C])[C][C][C];197.0775:[C]1([C]=O)[C]([C]=O)[C]([C][C]C1([C])[C][O])[O];235.1402:C([C])([C]1[C]C2([C])[C]([C][C]1[O])[C]([C])[C][C][C]2[O])=O;275.1625:[C]([C])C1([C])[C][C][C](C2([C])[C]([C]=O)[C](C([C])=O)[C][C][C]12)[O];293.176:[C]([C])C1([C])[C][C][C](C2([C])[C]([C]=O)[C](C([C])=O)[C]([C][C]12)[O])[O];307.1877:C([C])([C]1[C]([C]=O)C2([C])[C]([C][C]1[O])[C]([C])[C]([C][C]2[O])[C]([C])[C])=O;331.2154:[C]1[C][C]C([C])([C])[C]2[C][C](C3([C])[C]([C]=O)[C](C([C])=O)[C][C][C]3C12[C])[O];341.2367:[C]1[C][C]C2([C])[C]([C][C]C3([C])[C]2[C][C](C([C])([C][C]=O)[C]3[C][C])[O])C1([C])[C];359.2478:[C]1[C][C]C2([C])[C]([C][C]C3([C])[C]2[C][C](C4([C])[C]([C]=O)[C][C]([C][C]34)[O])[O])[C]1[C];362.2816:[C]1[C][C]C2([C])[C]([C][C]C3([C])[C]2[C][C](C([C])([C][C]=O)[C]3[C][C][O])[O])C1([C])[C];363.28:[C]1[C][C]C2([C])[C]([C][C]C3([C])[C]2[C][C](C([C])([C][C]=O)[C]3[C][C][O])[O])C1([C])[C];391.2733:[C]1[C][C](C([C])([C])[C])[C]([C])[C]2[C][C](C3([C])[C]([C]=O)[C](C([C])=O)[C]([C][C]3C12[C])[O])[O] 418.30830982399993 CNP0214932 C26H42O4 57.0689:[C4H8]+H+;71.0856:[C5H10]+H+;81.0695:[C6H10-H]+;85.1014:[C6H12]+H+;95.0856:[C7H12-H]+;109.1004:[C8H13]+;127.0757:[C7H8O2+2H]+H+;127.1481:[C9H17+H]+H+;197.0775:[C10H13O4]+;235.1402:[C14H21O3-2H]+;275.1625:[C17H24O3-H]+;293.176:[C17H26O4-H]+;307.1877:[C18H27O4]+;331.2154:[C21H30O3]+H+;341.2367:[C23H35O2-2H]+;359.2478:[C23H36O3-H]+;362.2816:[C23H38O3]+;363.28:[C23H38O3]+H+;391.2733:[C24H38O4]+H+ UHFFFAOYSA GQEUTUBASUQEIX 106.75452835311872 57.0689_29.2;71.0856_221.7;81.0695_14.6;85.1014_219.3;95.0856_12.4;109.1004_14.9;127.0757_12.2;127.1481_207.1;197.0775_11.7;235.1402_13.6;275.1625_17.1;293.176_15.1;307.1877_21.9;331.2154_9.7;341.2367_13.6;359.2478_10.7;362.2816_23.4;363.28_11.9;391.2733_10.5 19 34 1695 1695_CNP0214932 0.735920100318856 0.5907691699645317 InChI=1S/C26H42O4/c1-15(2)6-7-16(3)18-8-9-19-23(18,4)12-11-20-24(5)13-10-17(27)14-25(24,29)21(28)22-26(19,20)30-22/h6,16-22,27-29H,7-14H2,1-5H3 448.0;1492.0;448.0;696.0;796.0;896.0;1044.0;796.0;796.0;1144.0;1392.0;1044.0;1492.0;1156.0;796.0;696.0;708.0;1056.0;796.0;796.0 2 57.0689:C([C])([C])=[C];71.0856:[C][C]=C([C])[C];81.0695:[C]([C]=[C][C])[C][C];85.1014:[C]([C]=[C][C])[C][C];95.0856:[C]([C]=[C][C])[C]([C])[C];109.1004:[C]([C]=C([C])[C])[C]([C])[C];127.0757:[C]1[C][C]([C][C]([C]1[C])[O])[O];145.0866:[C]1[C][C]([C]C([C][O])([C]1)[O])[O];173.0796:[C][C][C]([C][C]([C]([C]1[C]O1)[O])[O])[O];197.0775:[C]1[C][C]([C]C2([C]([C]3[C]([C][C]12)O3)[O])[O])[O];235.1402:[C]1[C][C]2C([C])([C])C([C])([C]([C]3C2([C][C]1[C])O3)[O])[O];275.1625:[C]1[C][C]2C3([C])[C][C][C][C]C3([C]([C]4C2([C]([C])[C]1[C])O4)[O])[O];293.176:[C]1[C][C]2C3([C])[C][C][C]([C]C3([C]([C]4C2([C]([C])[C]1[C])O4)[O])[O])[O];307.1877:[C]1[C][C][C]2[C][C][C]3C4([C])[C][C][C]([C]C4([C]([C]5C3([C]12)O5)[O])[O])[O];331.2154:[C]1[C][C]([C][C])C2([C])[C][C][C]3C4([C])[C][C][C][C]C4([C]([C]5C3([C]12)O5)[O])[O];341.2367:[C]([C]=C([C])[C])[C]([C])[C]1[C][C][C]2C1([C])[C][C][C]3[C]([C])C([C])([C][C]4C23O4)[O];359.2478:[C]([C]=C([C])[C])[C]([C])[C]1[C][C][C]2C1([C])[C][C][C]3C([C])([C])[C]([C]([C]4C23O4)[O])[O];362.2816:[C]([C]=C([C])[C])[C]([C])[C]1[C][C][C]2C1([C])[C][C][C]3C([C])([C])[C]([C]([C]4C23O4)[O])[O];363.28:[C]([C]=C([C])[C])[C]([C])[C]([C][C])[C]([C])[C][C][C]C1([C])[C][C][C]([C]C1([C][O])[O])[O];391.2733:[C]([C]=C([C])[C])[C]([C])[C]1[C][C][C]2C1([C])[C][C][C]3[C]([C])C([C][C][O])([C]([C]4C23O4)[O])[O] 418.30830982399993 CNP0427627 C26H42O4 57.0689:[C4H7+H]+H+;71.0856:[C5H9+H]+H+;81.0695:[C6H10-H]+;85.1014:[C6H10+2H]+H+;95.0856:[C7H11]+;109.1004:[C8H14-H]+;127.0757:[C7H12O2-H]+;145.0866:[C7H11O3+H]+H+;173.0796:[C8H12O4]+H+;197.0775:[C10H13O4]+;235.1402:[C14H20O3-H]+;275.1625:[C17H24O3-H]+;293.176:[C17H26O4-H]+;307.1877:[C18H26O4]+H+;331.2154:[C21H31O3]+;341.2367:[C23H33O2]+;359.2478:[C23H36O3-H]+;362.2816:[C23H36O3+H]+H+;363.28:[C23H40O3-H]+;391.2733:[C24H38O4]+H+ UHFFFAOYSA BPXJHZMYKNNZBD 106.49441849250267 57.0689_29.2;71.0856_221.7;81.0695_14.6;85.1014_219.3;95.0856_12.4;109.1004_14.9;127.0757_12.2;145.0866_19.5;173.0796_9.7;197.0775_11.7;235.1402_13.6;275.1625_17.1;293.176_15.1;307.1877_21.9;331.2154_9.7;341.2367_13.6;359.2478_10.7;362.2816_23.4;363.28_11.9;391.2733_10.5 20 34 1695 1695_CNP0427627 0.9045179214250259 0.5794757179375887 InChI=1S/C26H42O4/c1-15(2)6-7-16(3)19-8-9-20-18-13-23(29)26(30)14-17(27)12-22(28)25(26,5)21(18)10-11-24(19,20)4/h6-7,15-22,27-28,30H,8-14H2,1-5H3 612.0;1144.0;448.0;696.0;796.0;896.0;1044.0;796.0;1056.0;696.0;696.0;1044.0;1156.0;796.0;696.0;708.0;1156.0;796.0;796.0 2 57.0689:[C]([C])([C])[C];71.0856:[C]=[C][C]([C])[C];81.0695:[C](=[C][C][C])[C][C];85.1014:[C](=[C][C][C])[C][C];95.0856:[C](=[C][C][C])[C]([C])[C];109.1004:[C](=[C][C]([C])[C])[C]([C])[C];127.0757:[C]1[C][C]([C]([C])[C]([C]1)[O])[O];145.0866:[C]1([C][C]([C]([C])[C]([C]1)[O])[O])[O];173.0796:[C]1([C][C]([C]([C])C([C]1)([C]=O)[O])[O])[O];197.0775:[C]1([C][C]([C]2[C][C][C]C(C2([C]1)[O])=O)[O])[O];275.1625:[C]1[C][C]2[C]([C]C(C3([C][C][C][C](C23[C])[O])[O])=O)[C]([C])[C]1[C];293.176:[C]1[C][C]2[C]([C]C(C3([C][C]([C][C](C23[C])[O])[O])[O])=O)[C]([C])[C]1[C];307.1877:[C]1[C][C][C]2[C][C][C]3[C]([C]C(C4([C][C]([C][C](C34[C])[O])[O])[O])=O)[C]12;331.2154:[C]1[C][C]([C][C])C2([C])[C][C][C]3[C]([C]C(C4([C][C][C][C](C34[C])[O])[O])=O)[C]12;341.2367:[C](=[C][C]([C])[C])[C]([C])[C]1[C][C][C]2[C]3[C]C([C](C([C])([C]3[C][C]C12[C])[C])[O])=O;359.2478:[C](=[C][C]([C])[C])[C]([C])[C]1[C][C][C]2[C]3[C]C([C](C([C])([C]3[C][C]C12[C])[C][O])[O])=O;362.2816:[C](=[C][C]([C])[C])[C]([C])[C]1[C][C][C]2[C]3[C]C([C](C([C])([C]3[C][C]C12[C])[C][O])[O])=O;363.28:[C](=[C][C][C])[C]([C])[C]1[C][C][C]2[C][C]([C][C]C12[C])C3([C])[C]([C][C]([C][C]3[O])[O])[O];391.2733:[C](=[C][C]([C])[C])[C]([C])[C]C1([C])[C][C][C]2[C]([C]C(C3([C][C]([C][C](C23[C])[O])[O])[O])=O)[C]1 418.30830982399993 CNP0177768 C26H42O4 57.0689:[C4H8]+H+;71.0856:[C5H9+H]+H+;81.0695:[C6H10-H]+;85.1014:[C6H10+2H]+H+;95.0856:[C7H11]+;109.1004:[C8H14-H]+;127.0757:[C7H10O2]+H+;145.0866:[C7H12O3]+H+;173.0796:[C8H12O4]+H+;197.0775:[C10H13O4]+;275.1625:[C17H24O3-H]+;293.176:[C17H26O4-H]+;307.1877:[C18H26O4]+H+;331.2154:[C21H31O3]+;341.2367:[C23H34O2-H]+;359.2478:[C23H36O3-H]+;362.2816:[C23H36O3+H]+H+;363.28:[C23H37O3+H]+H+;391.2733:[C24H38O4]+H+ UHFFFAOYSA AJBRSFMZZWORQQ 104.4586155638318 57.0689_29.2;71.0856_221.7;81.0695_14.6;85.1014_219.3;95.0856_12.4;109.1004_14.9;127.0757_12.2;145.0866_19.5;173.0796_9.7;197.0775_11.7;275.1625_17.1;293.176_15.1;307.1877_21.9;331.2154_9.7;341.2367_13.6;359.2478_10.7;362.2816_23.4;363.28_11.9;391.2733_10.5 19 34 1695 1695_CNP0177768 0.9416900825120158 0.5750756498413906 InChI=1S/C26H42O4/c1-23(2)11-7-12-24(3)16(23)10-13-25(4)17-9-8-15-20(21(28)30-22(15)29-6)26(17,5)19(27)14-18(24)25/h8,16-22,27-28H,7,9-14H2,1-6H3 696.0;1492.0;696.0;696.0;1492.0;696.0;1492.0;1492.0;1044.0;1256.0;1492.0;1856.0;1492.0;1044.0;1056.0;1156.0;796.0;1392.0;1056.0;1056.0;1044.0;1244.0 2 57.0689:[C]([C])([C])[C];71.0856:[C]([C])[C]([C])[C];81.0695:[C]([C])[C]([C])[C][C];85.1014:[C]([C][C])[C]([C])[C];91.055:[C]1[C]=[C][C][C]([C])[C]1;95.0856:[C]([C])[C]([C])[C][C][C];109.1004:[C]1[C][C][C]([C])[C][C]1[C];127.0757:[C][C]=C1[C][C]O[C]1O[C];127.1481:[C]([C][C])C([C])([C])[C][C][C];145.0866:[C]1([C][C](O[C])O[C]1[O])[C][C];173.0796:[C]([C])([C]([C])[C][C]([O])O[C]O[C])[O];197.0775:[C]1[C]=C2[C]([C]([O])O[C]2O[C])[C]([C]1)[C][O];235.1402:[C]1[C]=C2[C]([C]([O])O[C]2)C3([C])[C]1[C]([C])[C][C][C]3[O];275.1625:[C]1[C]=C2[C]([C]([O])O[C]2O[C])C3([C])[C]1C([C])([C][C])[C][C][C]3;293.176:[C]1[C]=C2[C]([C]([O])O[C]2O[C])C3([C])[C]1C([C])([C][C])[C][C][C]3[O];307.1877:C1(=[C])[C]([C]([O])O[C]1O[C])C2([C])[C]([C])[C]([C])[C]([C][C]2[O])[C]([C])[C];331.2154:[C]1[C]=C2[C]([C]([O])O[C]2)C3([C])[C]1C4([C])[C][C][C]C([C])([C][C])[C]4[C][C]3[O];341.2367:[C]1[C]=C2[C]([C]([O])O[C]2)[C]([C])[C]1C3([C])[C][C][C]4C([C])([C])[C][C][C]C4([C])[C]3;359.2478:[C]1[C]=C2[C]([C]([O])O[C]2O[C])[C]([C])[C]1C3([C])[C][C][C]4[C]([C])[C][C][C]C4([C])[C]3;362.2816:[C]1[C]=C2[C]([C]([O])O[C]2O[C])[C]([C])[C]1C3([C])[C][C][C]4[C]([C])[C][C][C]C4([C])[C]3;363.28:[C]1[C][C][C]([C])[C]([C][C][C]([C])[C]([C])[C]([C])[C]2C(=[C])[C](O[C])O[C]2[O])C1([C])[C];391.2733:[C]1[C]=C2[C]([C]([O])O[C]2O[C])C3([C])[C]1C4([C])[C][C][C](C([C])([C])[C])[C]([C])[C]4[C][C]3[O] 418.30830982399993 CNP0434403 C26H42O4 57.0689:[C4H8]+H+;71.0856:[C5H10]+H+;81.0695:[C6H10-H]+;85.1014:[C6H12]+H+;91.055:[C7H8-H]+;95.0856:[C7H12-H]+;109.1004:[C8H13]+;127.0757:[C7H8O2+2H]+H+;127.1481:[C9H17+H]+H+;145.0866:[C7H10O3+2H]+H+;173.0796:[C8H14O4-H]+;197.0775:[C10H13O4]+;235.1402:[C14H18O3]+H+;275.1625:[C17H24O3-H]+;293.176:[C17H26O4-H]+;307.1877:[C18H27O4]+;331.2154:[C21H30O3]+H+;341.2367:[C23H33O2]+;359.2478:[C23H35O3]+;362.2816:[C23H35O3+2H]+H+;363.28:[C23H37O3+H]+H+;391.2733:[C24H38O4]+H+ UHFFFAOYSA TZSQELDBBODMCT 103.66544165250504 57.0689_29.2;71.0856_221.7;81.0695_14.6;85.1014_219.3;91.055_14.6;95.0856_12.4;109.1004_14.9;127.0757_12.2;127.1481_207.1;145.0866_19.5;173.0796_9.7;197.0775_11.7;235.1402_13.6;275.1625_17.1;293.176_15.1;307.1877_21.9;331.2154_9.7;341.2367_13.6;359.2478_10.7;362.2816_23.4;363.28_11.9;391.2733_10.5 22 34 1695 1695_CNP0434403 0.7303241399205086 0.5709767779356991 InChI=1S/C22H38N6O2/c1-30-14-13-27(16-20-5-4-12-26-11-3-2-6-21(20)26)22(29)19-9-7-18(8-10-19)15-28-17-23-24-25-28/h17-21H,2-16H2,1H3 653.0;1022.0;653.0;1058.0;796.0;896.0;753.0;710.0;665.0;1056.0;696.0;696.0;958.0;1248.0;305.0;1122.0 2 57.0689:[C]([C][C])[C];71.0856:[C]([C][C])[C][C];81.0695:[C]1[C][C][C][C][C]1;85.1014:[C]1[C][C][C][C][C]1;95.0856:[C]1[C][C]([C][C][C]1)[C];123.0796:[C]1[C][C]([C][C][C]1[C]=O)[C];235.1402:[C]1[C][C]([C][C][C]1C([N][C][C])=O)[C]n2[c]nnn2;275.1625:[C]1[C][C]([C][C][C]1C(N([C][C])[C][C][C])=O)[C]n2[c]nnn2;293.176:[C]1[C][C]([C][C][C]1C(N([C][C]O[C])[C][C])=O)[C]n2[c]nnn2;307.1877:[C]1[C][C]([C][C][C]1C(N([C][C]O[C])[C][C][C])=O)[C]n2[c]nnn2;331.2154:[C]1[C][C][N][C]([C][C])[C]1[C][N]C([C]2[C][C][C]([C][C]2)[C]n3[c]nnn3)=O;341.2367:[C]1[C][C][C]2[C]([C][C][C]N2[C]1)[C][N][C][C]3[C][C][C]([C][C]3)[C]n4[c]nnn4;359.2478:[C]1[C][C][C]2[C]([C][C][C]N2[C]1)[C][N]C([C]3[C][C][C]([C][C]3)[C]n4[c]nnn4)=O;362.2816:[C]1[C][C][C]2[C]([C][C][C]N2[C]1)[C]N([C][C]O[C])C([C]3[C][C][C]([C][C]3)[C][n])=O;363.28:[C]1[C][C][C]2[C]([C][C][C]N2[C]1)[C]N([C][C]O[C])C([C]3[C][C][C]([C][C]3)[C][n])=O;391.2733:[C]1[C][C][N][C]([C][C])[C]1[C]N([C][C]O[C])C([C]2[C][C][C]([C][C]2)[C]n3[c]nnn3)=O 418.3056244560001 CNP0396203 C22H38N6O2 57.0689:[C4H8]+H+;71.0856:[C5H9+H]+H+;81.0695:[C6H10-H]+;85.1014:[C6H10+2H]+H+;95.0856:[C7H12-H]+;123.0796:[C8H12O-H]+;235.1402:[C11H16N5O]+H+;275.1625:[C14H21N5O]+;293.176:[C14H23N5O2]+;307.1877:[C15H25N5O2]+;331.2154:[C17H27N6O]+;341.2367:[C19H31N6-2H]+;359.2478:[C19H31N6O]+;362.2816:[C21H37N3O2-H]+;363.28:[C21H37N3O2]+;391.2733:[C20H34N6O2]+H+ UHFFFAOYSA WSHZHCSWFTULAL 102.92656257373037 57.0689_29.2;71.0856_221.7;81.0695_14.6;85.1014_219.3;95.0856_12.4;123.0796_11.5;235.1402_13.6;275.1625_17.1;293.176_15.1;307.1877_21.9;331.2154_9.7;341.2367_13.6;359.2478_10.7;362.2816_23.4;363.28_11.9;391.2733_10.5 16 34 1695 1695_CNP0396203 0.5475963933971429 0.5679287035754614 InChI=1S/C26H42O4/c1-5-6-7-8-13-16-19-24(30-26(28)22-23(2)3)20-17-14-11-9-10-12-15-18-21-25(27)29-4/h10-14,16-17,20,23-24H,5-9,15,18-19,21-22H2,1-4H3 348.0;448.0;348.0;696.0;612.0;796.0;696.0;696.0;972.0;348.0;908.0;808.0;708.0;696.0;348.0;808.0;808.0;1291.0 2 57.0689:[C]([C])[C][C];71.0856:[C]([C])[C][C][C];81.0695:[C]([C][C]=[C])=[C][C];85.1014:[C]([C])[C][C][C][C];91.055:[C]([C][C]=[C][C]=[C])=[C];95.0856:[C]([C][C]=[C])=[C][C][C];109.1004:[C]([C][C]=[C])=[C][C][C][C];123.0796:[C]([C][C])=[C][C][C][C][C]=O;127.0757:[C](=[C])[C][C][C]C(=O)O[C];127.1481:[C]([C])[C][C][C][C]=[C][C][C];235.1402:[C]([C][C]=[C][C]=[C][C]([C])[O])=[C][C][C][C]C(=O)O[C];275.1625:[C]([C][C]=[C][C]=[C][C]OC([C][C]([C])[C])=O)=[C][C][C][C][C]=O;293.176:[C]([C][C]=[C][C]=[C][C]OC([C][C][C])=O)=[C][C][C][C]C(=O)O[C];307.1877:[C]([C][C]=[C][C]=[C][C]OC([C][C]([C])[C])=O)=[C][C][C][C]C(=O)O[C];331.2154:[C]([C][C]=[C][C]=[C][C]([C][C]=[C][C])OC([C][C]([C])[C])=O)=[C][C][C][C][C]=O;359.2478:[C]([C])[C][C]=[C][C][C]([C]=[C][C]=[C][C][C]=[C][C][C][C][C]=O)OC([C][C]([C])[C])=O;362.2816:[C]([C])[C]=[C][C][C]([C]=[C][C]=[C][C][C]=[C][C][C][C][C]O[C])OC([C][C]([C])[C])=O;391.2733:[C]([C])[C][C]=[C][C][C]([C]=[C][C]=[C][C][C]=[C][C][C][C]C(=O)O[C])OC([C][C]([C])[C])=O 418.308309824 CNP0131259 C26H42O4 57.0689:[C4H9]+;71.0856:[C5H11]+;81.0695:[C6H8]+H+;85.1014:[C6H12]+H+;91.055:[C7H8-H]+;95.0856:[C7H10]+H+;109.1004:[C8H12]+H+;123.0796:[C8H10O]+H+;127.0757:[C7H11O2]+;127.1481:[C9H16+2H]+H+;235.1402:[C14H20O3-H]+;275.1625:[C17H23O3]+;293.176:[C17H24O4]+H+;307.1877:[C18H27O4]+;331.2154:[C21H29O3+H]+H+;359.2478:[C23H33O3+H]+H+;362.2816:[C23H35O3+2H]+H+;391.2733:[C24H37O4+H]+H+ UHFFFAOYSA OKHPUUNJBPCHEJ 102.37710447229472 57.0689_29.2;71.0856_221.7;81.0695_14.6;85.1014_219.3;91.055_14.6;95.0856_12.4;109.1004_14.9;123.0796_11.5;127.0757_12.2;127.1481_207.1;235.1402_13.6;275.1625_17.1;293.176_15.1;307.1877_21.9;331.2154_9.7;359.2478_10.7;362.2816_23.4;391.2733_10.5 18 34 1695 1695_CNP0131259 0.6095441626804499 0.5345320464537439 InChI=1S/C26H42O4/c1-14-20-15(27)12-18-25(5)11-8-16-23(2,3)9-7-10-24(16,4)17(25)13-19(28)26(18,6)21(20)22(29)30-14/h14-18,20-22,27,29H,7-13H2,1-6H3 696.0;1144.0;696.0;696.0;1492.0;696.0;1492.0;1044.0;1492.0;1056.0;1492.0;696.0;1044.0;1492.0;1156.0;796.0;1392.0;1056.0;1044.0;1044.0 2 57.0689:[C]([C])([C])[C];71.0856:[C]([C])[C]([C])[C];81.0695:[C]([C])[C]([C])[C][C];85.1014:[C]([C][C])[C]([C])[C];95.0856:[C]([C])[C]([C])[C][C][C];109.1004:[C]1[C][C][C]([C])[C][C]1[C];123.0796:[C][C][C][C]([C])[C][C][C]=O;127.0757:[C]1([C])[C]([C][C])[C][C]([O])O1;127.1481:[C]([C][C])C([C])([C])[C][C][C];145.0866:[C]1([C])[C]([C]([C])[O])[C][C]([O])O1;197.0775:[C]1([C][C]C([C])([C]=O)[C]2[C]1[C]O[C]2[O])[O];235.1402:[C]1([C])[C][C]([C]([O])O1)C2([C])[C]([C])[C]([C])[C][C]C2=O;275.1625:[C]([C])C1([C])[C][C]C(C2([C])[C]1[C][C][C]3[C]([C])O[C]([C]32)[O])=O;293.176:[C]([C])C1([C])[C][C]C(C2([C])[C]1[C][C]([C]3[C]([C])O[C]([C]32)[O])[O])=O;307.1877:[C]1([C])[C]2[C]([C][C]3[C]([C])[C]([C]C(C3([C])[C]2[C]([O])O1)=O)[C]([C])[C])[O];331.2154:[C]1[C][C]C([C])([C])[C]2[C]C(C3([C])[C]([C][C][C]4[C]([C])O[C]([C]43)[O])C12[C])=O;359.2478:[C]1[C][C]C2([C])[C]([C][C]C3([C])[C]2[C]C(C([C])([C]3)[C]4[C][C]O[C]4[O])=O)C1([C])[C];362.2816:[C]1[C][C]C2([C])[C]([C][C]C([C])([C]2)[C]3[C][C]([C]4[C]O[C]([C]4[C]3[C])[O])[O])C1([C])[C];363.28:[C]1[C][C]C2([C])[C]([C][C]C([C])([C]2)[C]3[C][C]([C]4[C]O[C]([C]4[C]3[C])[O])[O])C1([C])[C];391.2733:[C]1[C][C](C([C])([C])[C])[C]([C])[C]2[C]C(C3([C])[C]([C][C]([C]4[C]([C])O[C]([C]43)[O])[O])C12[C])=O 418.30830982399993 CNP0427420 C26H42O4 57.0689:[C4H8]+H+;71.0856:[C5H10]+H+;81.0695:[C6H10-H]+;85.1014:[C6H12]+H+;95.0856:[C7H12-H]+;109.1004:[C8H13]+;123.0796:[C8H12O-H]+;127.0757:[C7H10O2]+H+;127.1481:[C9H17+H]+H+;145.0866:[C7H12O3]+H+;197.0775:[C10H13O4]+;235.1402:[C14H20O3-H]+;275.1625:[C17H24O3-H]+;293.176:[C17H26O4-H]+;307.1877:[C18H27O4]+;331.2154:[C21H30O3]+H+;359.2478:[C23H35O3]+;362.2816:[C23H37O3]+H+;363.28:[C23H37O3+H]+H+;391.2733:[C24H38O4]+H+ UHFFFAOYSA BELLAZXMZVYXDG 96.35688919940849 57.0689_29.2;71.0856_221.7;81.0695_14.6;85.1014_219.3;95.0856_12.4;109.1004_14.9;123.0796_11.5;127.0757_12.2;127.1481_207.1;145.0866_19.5;197.0775_11.7;235.1402_13.6;275.1625_17.1;293.176_15.1;307.1877_21.9;331.2154_9.7;359.2478_10.7;362.2816_23.4;363.28_11.9;391.2733_10.5 20 34 1695 1695_CNP0427420 0.728156129883492 0.5330525728235351 InChI=1S/C26H42O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26(29)30-24-25(28)23-27/h3-4,6-7,9-10,12-13,15-16,25,27-28H,2,5,8,11,14,17-24H2,1H3 448.0;1555.0;448.0;448.0;696.0;696.0;1160.0;348.0;348.0;1172.0;796.0;896.0;796.0;896.0;896.0;696.0;796.0;796.0;1455.0 2 57.0689:[C]([C])[C]=[C];71.0856:[C]([C])[C]=[C][C];81.0695:[C]([C])=[C][C][C]=[C];85.1014:[C]([C])[C][C][C][C];91.055:[C](=[C])[C][C]=[C][C][C];95.0856:[C]([C])[C]=[C][C][C]=[C];109.1004:[C]([C])[C]=[C][C][C]=[C][C];123.0796:[C]([C])[C][C][C][C][C][C]=O;127.0757:[C]([C])[C][C][C]C(=O)O[C];127.1481:[C]([C])=[C][C][C][C][C][C][C];145.0866:[C]([C])[C][C]C(=O)O[C][C][O];235.1402:[C](=[C])[C][C]=[C][C][C][C][C][C][C]C(=O)O[C][C][O];275.1625:[C](=[C])[C][C]=[C][C][C]=[C][C][C][C][C][C][C]C(=O)O[C][C][O];331.2154:[C]([C])=[C][C][C]=[C][C][C]=[C][C][C]=[C][C][C][C][C][C][C]C(=O)O[C][C][O];341.2367:[C]([C])=[C][C][C]=[C][C][C]=[C][C][C]=[C][C][C]=[C][C][C][C][C][C][C]C(=O)O[C];359.2478:[C](=[C])[C][C]=[C][C][C]=[C][C][C]=[C][C][C]=[C][C][C][C][C][C][C]C(=O)O[C][C][O];362.2816:[C]([C])[C]=[C][C][C]=[C][C][C]=[C][C][C]=[C][C][C][C][C][C][C][C]O[C][C]([C][O])[O];363.28:[C]([C])[C]=[C][C][C]=[C][C][C]=[C][C][C]=[C][C][C][C][C][C][C][C]O[C][C]([C][O])[O];391.2733:[C](=[C])[C][C]=[C][C][C]=[C][C][C]=[C][C][C]=[C][C][C][C][C][C][C]C(=O)O[C][C]([C][O])[O] 418.308309824 CNP0322322 C26H42O4 57.0689:[C4H7+H]+H+;71.0856:[C5H9+H]+H+;81.0695:[C6H8]+H+;85.1014:[C6H12]+H+;91.055:[C7H9-2H]+;95.0856:[C7H11]+;109.1004:[C8H13]+;123.0796:[C8H13O-2H]+;127.0757:[C7H12O2-H]+;127.1481:[C9H16+2H]+H+;145.0866:[C7H11O3+H]+H+;235.1402:[C14H21O3-2H]+;275.1625:[C17H25O3-2H]+;331.2154:[C21H31O3]+;341.2367:[C23H34O2-H]+;359.2478:[C23H33O3+H]+H+;362.2816:[C23H36O3+H]+H+;363.28:[C23H36O3+2H]+H+;391.2733:[C24H37O4+H]+H+ UHFFFAOYSA MSVZLBKCXDIACH 96.09019335281658 57.0689_29.2;71.0856_221.7;81.0695_14.6;85.1014_219.3;91.055_14.6;95.0856_12.4;109.1004_14.9;123.0796_11.5;127.0757_12.2;127.1481_207.1;145.0866_19.5;235.1402_13.6;275.1625_17.1;331.2154_9.7;341.2367_13.6;359.2478_10.7;362.2816_23.4;363.28_11.9;391.2733_10.5 19 34 1695 1695_CNP0322322 0.6926533923110134 0.5027416303437003 InChI=1S/C26H42O4/c1-14-20-15(27)12-18-25(5)11-8-16-23(2,3)9-7-10-24(16,4)17(25)13-19(28)26(18,6)21(20)22(29)30-14/h14-21,27-28H,7-13H2,1-6H3 696.0;1492.0;696.0;696.0;1492.0;696.0;1492.0;1044.0;1256.0;1492.0;1044.0;1492.0;1156.0;796.0;1392.0;1056.0;1044.0;1244.0 2 57.0689:[C]([C])([C])[C];71.0856:[C]([C])[C]([C])[C];81.0695:[C]([C])[C]([C])[C][C];85.1014:[C]([C][C])[C]([C])[C];95.0856:[C]([C])[C]([C])[C][C][C];109.1004:[C]1[C][C][C]([C])[C][C]1[C];127.0757:[C]1([C])[C]([C][C])[C]C(=O)O1;127.1481:[C]([C][C])C([C])([C])[C][C][C];197.0775:[C]1([C][C]C([C])([C][O])[C]2[C]1[C]OC2=O)[O];235.1402:[C]1([C])[C][C](C(=O)O1)C2([C])[C]([C])[C]([C])[C][C][C]2[O];275.1625:[C]([C])C1([C])[C][C][C](C2([C])[C]1[C][C][C]3[C]([C])OC([C]32)=O)[O];293.176:[C]([C])C1([C])[C][C][C](C2([C])[C]1[C][C]([C]3[C]([C])OC([C]32)=O)[O])[O];307.1877:[C]1([C])[C]2[C]([C][C]3[C]([C])[C]([C][C](C3([C])[C]2C(=O)O1)[O])[C]([C])[C])[O];331.2154:[C]1[C][C]C([C])([C])[C]2[C][C](C3([C])[C]([C][C][C]4[C]([C])OC([C]43)=O)C12[C])[O];359.2478:[C]1[C][C]C2([C])[C]([C][C]C([C])([C]2)[C]3[C][C]([C]4[C]OC([C]4[C]3[C])=O)[O])C1([C])[C];362.2816:[C]1[C][C]C2([C])[C]([C][C]C([C])([C]2)[C]3[C][C]([C]4[C]OC([C]4[C]3[C])=O)[O])C1([C])[C];363.28:[C]([C])C1([C])[C]([C][C]C2([C])[C]1[C][C](C([C])([C]2)[C]C(=O)O[C][C])[O])C([C])([C])[C];391.2733:[C]1[C][C](C([C])([C])[C])[C]([C])[C]2[C][C](C3([C])[C]([C][C]([C]4[C]([C])OC([C]43)=O)[O])C12[C])[O] 418.30830982399993 CNP0226753 C26H42O4 57.0689:[C4H8]+H+;71.0856:[C5H10]+H+;81.0695:[C6H10-H]+;85.1014:[C6H12]+H+;95.0856:[C7H12-H]+;109.1004:[C8H13]+;127.0757:[C7H8O2+2H]+H+;127.1481:[C9H17+H]+H+;197.0775:[C10H13O4]+;235.1402:[C14H20O3-H]+;275.1625:[C17H24O3-H]+;293.176:[C17H26O4-H]+;307.1877:[C18H27O4]+;331.2154:[C21H30O3]+H+;359.2478:[C23H35O3]+;362.2816:[C23H35O3+2H]+H+;363.28:[C23H37O3+H]+H+;391.2733:[C24H38O4]+H+ UHFFFAOYSA BOVSVCDCMFPWKD 90.6262213694047 57.0689_29.2;71.0856_221.7;81.0695_14.6;85.1014_219.3;95.0856_12.4;109.1004_14.9;127.0757_12.2;127.1481_207.1;197.0775_11.7;235.1402_13.6;275.1625_17.1;293.176_15.1;307.1877_21.9;331.2154_9.7;359.2478_10.7;362.2816_23.4;363.28_11.9;391.2733_10.5 18 34 1695 1695_CNP0226753 0.7153838715269857 0.4678122746942565 InChI=1S/C26H42O4/c1-25(29,21-26(2)23(27)20-24(28)30-26)19-15-10-8-6-4-3-5-7-9-12-16-22-17-13-11-14-18-22/h11,13-14,17-18,23,27,29H,3-10,12,15-16,19-21H2,1-2H3 696.0;1156.0;896.0;696.0;1572.0;696.0;348.0;1572.0;1572.0;1256.0;696.0;796.0;1056.0;348.0;348.0;1044.0;1056.0 2 57.0689:[C]([C])[C][C];71.0856:[C]([C])[C][C][C];81.0695:[C]([C])[C][C][c][c];85.1014:[C]([C])[C][C][C][C];91.055:[c]1[c][c][c]c([C])[c]1;95.0856:[C]([C])[C][C][C][c][c];109.1004:[C]([C])[C][C][C][C][c][c];127.0757:[C]([C])C([C])([C][C]([C])[O])[O];127.1481:[C]([C][C][C])[C][C][C][C][C];128.1514:[C]([C][C][C])[C][C][C][C][C];145.0866:C([C])([C])([C]C([C])([C][O])[O])[O];173.0796:[C]1([C]C(=O)OC1([C])[C][C]([C])[O])[O];341.2672:[C]([C][C][C][C][C][C])[C][C][C][C][C]C([C])([C]C1([C])[C]([C]C(=O)O1)[O])[O];359.2478:[C]([C][C][C][C][C][C]c1[c][c][c][c][c]1)[C][C][C][C][C][C]([C][C]([C])O[C]=O)[O];362.2816:[C]([C][C][C][C][C][C]c1[c][c][c][c][c]1)[C][C][C][C][C][C]([C]C([C])([C][O])[O])[O];363.28:[C]([C][C][C][C][C][C]c1[c][c][c][c][c]1)[C][C][C][C][C][C]([C]C([C])([C][O])[O])[O];391.2733:[C]([C][C][C][C][C][C]c1[c][c][c][c][c]1)[C][C][C][C][C][C]([C][C]2[C]([C]C(=O)O2)[O])[O] 418.30830982399993 CNP0191252 C26H42O4 57.0689:[C4H8]+H+;71.0856:[C5H10]+H+;81.0695:[C6H9]+;85.1014:[C6H12]+H+;91.055:[C7H7]+;95.0856:[C7H11]+;109.1004:[C8H13]+;127.0757:[C7H13O2-2H]+;127.1481:[C9H18]+H+;128.1514:[C9H18+H]+H+;145.0866:[C7H13O3]+;173.0796:[C8H13O4]+;341.2672:[C20H37O4]+;359.2478:[C23H35O3]+;362.2816:[C23H37O3]+H+;363.28:[C23H37O3+H]+H+;391.2733:[C24H36O4+2H]+H+ UHFFFAOYSA APUHCCTYZGXKTG 84.32971571656459 57.0689_29.2;71.0856_221.7;81.0695_14.6;85.1014_219.3;91.055_14.6;95.0856_12.4;109.1004_14.9;127.0757_12.2;127.1481_207.1;128.1514_31.7;145.0866_19.5;173.0796_9.7;341.2672_17.3;359.2478_10.7;362.2816_23.4;363.28_11.9;391.2733_10.5 17 34 1695 1695_CNP0191252 0.5578968707635237 0.4552447197845582 InChI=1S/C26H42O4/c1-15(14-27)5-6-16(2)20-13-23(30)24-18-12-22(29)21-11-17(28)7-9-25(21,3)19(18)8-10-26(20,24)4/h5-6,15-17,19-23,27-30H,7-14H2,1-4H3 896.0;1492.0;696.0;1508.0;796.0;896.0;1256.0;708.0;1044.0;1156.0;1044.0;1244.0;960.0;708.0;348.0;796.0 2 57.0689:[C](=[C])[C][C];71.0856:[C]([C])([C])[C][C];81.0695:[C](=[C][C][C])[C][C];85.1014:[C](=[C][C][C])[C][C];91.055:[C]1[C][C][C][C][C]1[C];95.0856:[C](=[C][C]([C])[C])[C][C];109.1004:[C](=[C][C][C])[C]([C])[C][C];123.0796:[C]1[C][C][C][C]([C][O])[C]1[C];127.0757:[C]1[C][C]([C][C]([C][O])[C]1)[O];275.1625:[C]1[C][C]2C([C][C]([C]([C][C][O])[C]2[C])[O])=C3[C]([C][C]C13[C])[O];331.2154:[C]1[C][C]([C][C]2[C]([C]C=3[C]([C][C]C4([C])[C]([C][C](C34)[O])[C][C])C12[C])[O])[O];341.2367:[C](=[C])[C]([C])[C]1[C][C](C2=C3[C][C]([C]4[C][C][C][C]C4([C])[C]3[C][C]C12[C])[O])[O];359.2478:[C](=[C])[C]([C])[C]1[C][C](C2=C3[C][C]([C]4[C][C]([C][C]C4([C])[C]3[C][C]C12[C])[O])[O])[O];362.2816:[C](=[C][C]([C])[C][O])[C]([C])[C]1[C][C](C2=C3[C][C]([C]C([C])([C])[C]3[C][C]C12[C])[O])[O];363.28:[C](=[C][C]([C])[C][O])[C]([C])[C]1[C][C](C(=C([C][C][O])[C]([C])[C]([C])[C][C])C1([C])[C])[O];391.2733:[C](=[C][C]([C])[C][O])[C]([C])[C]1[C][C](C2=C3[C][C]([C]([C][C][O])[C]([C])[C]3[C][C]C12[C])[O])[O] 418.308309824 CNP0312985 C26H42O4 57.0689:[C4H6+2H]+H+;71.0856:[C5H8+2H]+H+;81.0695:[C6H10-H]+;85.1014:[C6H10+2H]+H+;91.055:[C7H9-2H]+;95.0856:[C7H11]+;109.1004:[C8H13]+;123.0796:[C8H12O-H]+;127.0757:[C7H11O2]+;275.1625:[C17H25O3-2H]+;331.2154:[C21H31O3]+;341.2367:[C23H33O2]+;359.2478:[C23H35O3]+;362.2816:[C23H36O3+H]+H+;363.28:[C23H37O3+H]+H+;391.2733:[C24H38O4]+H+ UHFFFAOYSA ZAZQQOOBLLITLN 82.06423789540261 57.0689_29.2;71.0856_221.7;81.0695_14.6;85.1014_219.3;91.055_14.6;95.0856_12.4;109.1004_14.9;123.0796_11.5;127.0757_12.2;275.1625_17.1;331.2154_9.7;341.2367_13.6;359.2478_10.7;362.2816_23.4;363.28_11.9;391.2733_10.5 16 34 1695 1695_CNP0312985 1.0 0.4534442224293321 InChI=1S/C26H42O4/c1-17-20(15-21(27)16-24(17)28)9-8-19-7-6-12-26(5)22(10-11-23(19)26)18(2)30-14-13-25(3,4)29/h8-9,18,21-24,27-29H,1,6-7,10-16H2,2-5H3 696.0;808.0;696.0;720.0;1044.0;1492.0;1044.0;1044.0;808.0;612.0;360.0;708.0;348.0;696.0 2 57.0689:[C]([C])([C])[C];71.0856:[C][C][C]([C])[C];81.0695:[C]1[C][C][C]([C])[C]1;91.055:[C]([C][C])[C]=[C][C]=[C];95.0856:[C]1[C][C]C([C])([C])[C]1;109.1004:[C]1[C][C]C([C])([C][C])[C]1;123.0796:C1(=[C])C(=[C])[C][C][C][C]1[O];127.0757:C1(=[C])[C][C][C]([C][C]1[O])[O];331.2154:[C]1[C][C]C2([C])[C]([C][C][C]2C1=[C][C]=C3[C][C]([C][C](C3=[C])[O])[O])[C]([C])[O];341.2367:[C]1[C][C]C2([C])[C]([C][C][C]2C1=[C][C]=C3[C][C][C][C](C3=[C])[O])[C]([C])O[C][C];359.2478:[C]1[C][C]C2([C])[C]([C][C][C]2C1=[C][C]=C3[C][C]([C][C](C3=[C])[O])[O])[C]([C])O[C][C];362.2816:[C]1[C][C]C2([C])[C]([C][C][C]2C1=[C][C]=[C][C][C]([C])[O])[C]([C])O[C][C]C([C])([C])[O];363.28:[C]1[C][C]C2([C])[C]([C][C][C]2C1=[C][C]=[C][C][C]([C])[O])[C]([C])O[C][C]C([C])([C])[O];391.2733:[C]([C]=C([C])[C]1[C][C][C]([C]([C])O[C][C]C([C])([C])[O])[C]1[C])=C2[C][C]([C][C](C2=[C])[O])[O] 418.30830982399993 CNP0074715 C26H42O4 57.0689:[C4H7+H]+H+;71.0856:[C5H10]+H+;81.0695:[C6H9]+;91.055:[C7H8-H]+;95.0856:[C7H11]+;109.1004:[C8H13]+;123.0796:[C8H9O+H]+H+;127.0757:[C7H10O2]+H+;331.2154:[C21H31O3]+;341.2367:[C23H33O2]+;359.2478:[C23H35O3]+;362.2816:[C23H38O3]+;363.28:[C23H38O3]+H+;391.2733:[C24H38O4]+H+ UHFFFAOYSA DTXXSJZBSTYZKE 81.73967302541523 57.0689_29.2;71.0856_221.7;81.0695_14.6;91.055_14.6;95.0856_12.4;109.1004_14.9;123.0796_11.5;127.0757_12.2;331.2154_9.7;341.2367_13.6;359.2478_10.7;362.2816_23.4;363.28_11.9;391.2733_10.5 14 34 1695 1695_CNP0074715 0.6837273416577033 0.4529371557648604 InChI=1S/C26H42O4/c1-15-6-11-26(29-14-15)13-20-23(30-26)22(28)21-18-5-4-16-12-17(27)7-9-24(16,2)19(18)8-10-25(20,21)3/h15-23,27-28H,4-14H2,1-3H3 696.0;1392.0;696.0;708.0;1492.0;1592.0;1056.0;1056.0;1244.0;808.0;1592.0;1244.0;1244.0;808.0;1056.0;796.0;796.0 2 57.0689:[C][C][C][C];71.0856:[C][C][C]([C])[C];81.0695:[C][C][C][C]([C])[C];85.1014:[C][C][C][C]([C])[C];95.0856:[C]1[C][C][C][C][C]1[C];109.1004:[C]1[C][C][C][C]([C])[C]1[C];123.0796:[C][C][C]1[C][C]([C][C][C]1)[O];127.0757:[C]1[C][C]([C])[C]OC1([C])[O];145.0866:[C]1[C]C([C])(O[C])O[C]1[C][O];235.1402:[C]([C])C1([C])[C]2[C]C3([C][C][C][C]O3)O[C]2[C]([C]1)[O];275.1625:[C]1[C][C][C]([C])[C]2[C]([C]3[C]([C]C4([C][C][C][C]O4)O3)C12[C])[O];331.2154:[C]1[C][C]2[C][C]([C][C]C2([C])[C]3[C][C]C4([C])[C]5[C][C]O[C]5[C]([C]4[C]13)[O])[O];341.2367:[C]1[C][C]([C])[C]([C])[C]2[C][C]C3([C])[C]4[C]C5([C][C][C]([C])[C]O5)O[C]4[C][C]3[C]12;359.2478:[C]1[C][C]C([C])([C])[C]2[C][C]C3([C])[C]4[C]C5([C][C][C]([C])[C]O5)O[C]4[C]([C]3[C]12)[O];362.2816:[C]1[C][C]C([C])([C])[C]2[C][C]C3([C])[C]4[C]C5([C][C][C]([C])[C]O5)O[C]4[C]([C]3[C]12)[O];363.28:[C][C][C]1[C][C]([C][C]C1([C])[C][C][C][C]([C])[C]2[C]C3([C][C][C]([C])[C]O3)O[C]2)[O];391.2733:[C]1[C][C]2[C][C]([C][C]C2([C])[C]3[C][C]C4([C])[C]5[C]C([C][C])(O[C])O[C]5[C]([C]4[C]13)[O])[O] 418.30830982399993 CNP0244569 C26H42O4 57.0689:[C4H8]+H+;71.0856:[C5H10]+H+;81.0695:[C6H10-H]+;85.1014:[C6H10+2H]+H+;95.0856:[C7H10]+H+;109.1004:[C8H12]+H+;123.0796:[C8H13O-2H]+;127.0757:[C7H12O2-H]+;145.0866:[C7H10O3+2H]+H+;235.1402:[C14H21O3-2H]+;275.1625:[C17H25O3-2H]+;331.2154:[C21H32O3-H]+;341.2367:[C23H33O2]+;359.2478:[C23H36O3-H]+;362.2816:[C23H36O3+H]+H+;363.28:[C23H38O3]+H+;391.2733:[C24H38O4]+H+ UHFFFAOYSA PJBFBXXRUPKPJC 81.64826715605835 57.0689_29.2;71.0856_221.7;81.0695_14.6;85.1014_219.3;95.0856_12.4;109.1004_14.9;123.0796_11.5;127.0757_12.2;145.0866_19.5;235.1402_13.6;275.1625_17.1;331.2154_9.7;341.2367_13.6;359.2478_10.7;362.2816_23.4;363.28_11.9;391.2733_10.5 17 34 1695 1695_CNP0244569 0.6411345615824887 0.4521486992152265 InChI=1S/C26H42O4/c1-15-10-23(28)26(29-14-15)13-21-22(30-26)12-20-18-5-4-16-11-17(27)6-8-24(16,2)19(18)7-9-25(20,21)3/h15-23,27-28H,4-14H2,1-3H3 708.0;1404.0;696.0;1592.0;1492.0;1592.0;1056.0;1056.0;1244.0;808.0;708.0;1244.0;1244.0;808.0;1056.0;796.0;796.0 2 57.0689:[C]([C])([C])[C];71.0856:[C]([C])[C]([C])[C];81.0695:[C][C][C][C]([C])[C];85.1014:[C][C][C][C]([C])[C];95.0856:[C]1[C][C][C][C][C]1[C];109.1004:[C]1[C][C][C][C]([C])[C]1[C];123.0796:[C][C][C]1[C][C]([C][C][C]1)[O];127.0757:[C]1([C])[C][C]([C]([C])O[C]1)[O];145.0866:[C]1([C])[C][C](C([C])(O[C]1)[O])[O];235.1402:[C]([C])C1([C])[C][C][C]2[C]1[C]C3([C]([C][C][C]O3)[O])O2;275.1625:[C]1[C][C][C]([C])[C]2[C][C]3[C]([C]C4([C]([C][C][C]O4)[O])O3)C12[C];331.2154:[C]1[C][C]2[C][C]([C][C]C2([C])[C]3[C][C]C4([C])[C]([C][C]5[C]4[C][C]([O])O5)[C]13)[O];341.2367:[C]1[C][C]([C])[C]([C])[C]2[C][C]C3([C])[C]([C][C]4[C]3[C]C5([C][C][C]([C])[C]O5)O4)[C]12;359.2478:[C]1[C][C]C([C])([C])[C]2[C][C]C3([C])[C]([C][C]4[C]3[C]C5([C]([C][C]([C])[C]O5)[O])O4)[C]12;362.2816:[C]1[C][C]C([C])([C])[C]2[C][C]C3([C])[C]([C][C]4[C]3[C]C5([C]([C][C]([C])[C]O5)[O])O4)[C]12;363.28:[C]1[C][C]2[C][C]([C][C]C2([C])[C]([C][C][C]([C])[C][C][C]3[C]([C][C]([C])[C]O3)[O])[C]1)[O];391.2733:[C]1[C][C]2[C][C]([C][C]C2([C])[C]3[C][C]C4([C])[C]([C][C]5[C]4[C]C([C]([C])[O])(O[C])O5)[C]13)[O] 418.30830982399993 CNP0205198 C26H42O4 57.0689:[C4H8]+H+;71.0856:[C5H8+2H]+H+;81.0695:[C6H10-H]+;85.1014:[C6H10+2H]+H+;95.0856:[C7H10]+H+;109.1004:[C8H12]+H+;123.0796:[C8H13O-2H]+;127.0757:[C7H12O2-H]+;145.0866:[C7H12O3]+H+;235.1402:[C14H21O3-2H]+;275.1625:[C17H25O3-2H]+;331.2154:[C21H32O3-H]+;341.2367:[C23H33O2]+;359.2478:[C23H36O3-H]+;362.2816:[C23H36O3+H]+H+;363.28:[C23H38O3]+H+;391.2733:[C24H38O4]+H+ UHFFFAOYSA PZYXGQMYEMWWHZ 81.50613681813819 57.0689_29.2;71.0856_221.7;81.0695_14.6;85.1014_219.3;95.0856_12.4;109.1004_14.9;123.0796_11.5;127.0757_12.2;145.0866_19.5;235.1402_13.6;275.1625_17.1;331.2154_9.7;341.2367_13.6;359.2478_10.7;362.2816_23.4;363.28_11.9;391.2733_10.5 17 34 1695 1695_CNP0205198 0.6473433196510201 0.4467936887743745 InChI=1S/C26H42O4/c1-21(19-26(3)20-22(2)24(29-30-26)18-25(27)28)14-10-7-5-4-6-8-11-15-23-16-12-9-13-17-23/h9,12-13,16-17,21-22,24H,4-8,10-11,14-15,18-20H2,1-3H3,(H,27,28) 696.0;1639.0;696.0;696.0;1256.0;696.0;348.0;1256.0;1256.0;796.0;696.0;796.0;348.0;348.0;1056.0;1539.0 2 57.0689:[C]([C])[C][C];71.0856:[C]([C])[C][C][C];81.0695:[C]([C])([C])[C][C][C];85.1014:[C]([C])[C][C][C][C];91.055:[c]1[c][c][c]c([C])[c]1;95.0856:[C]([C])[C]([C])[C][C][C];109.1004:[C]([C])[C][C]([C])[C][C][C];127.0757:[C]1([C])[C]C([C])([C])OO[C]1;127.1481:[C]([C][C])[C][C][C][C]([C])[C];128.1514:[C]([C][C])[C][C][C][C]([C])[C];173.0796:[C]1([C])[C][C]([C])OO[C]1[C]C(=O)[O];341.2672:[C]([C][C][C][C][C])[C][C][C][C]([C])[C]C1([C])[C][C]([C])[C]([C]C(=O)[O])OO1;359.2478:[C]([C][C][C][C][C]c1[c][c][c][c][c]1)[C][C][C][C]([C])[C][C]([C])OO[C][C][C]=O;362.2816:[C]([C][C][C][C][C]c1[c][c][c][c][c]1)[C][C][C][C]([C])[C][C]([C])OO[C][C][C][O];363.28:[C]([C][C][C][C][C]c1[c][c][c][c][c]1)[C][C][C][C]([C])[C][C]([C])OO[C][C][C][O];391.2733:[C]([C][C][C][C][C]c1[c][c][c][c][c]1)[C][C][C][C]([C])[C]C([C])([C])OO[C][C]C(=O)[O] 418.308309824 CNP0181677 C26H42O4 57.0689:[C4H8]+H+;71.0856:[C5H10]+H+;81.0695:[C6H11-2H]+;85.1014:[C6H12]+H+;91.055:[C7H7]+;95.0856:[C7H13-2H]+;109.1004:[C8H15-2H]+;127.0757:[C7H12O2-H]+;127.1481:[C9H18]+H+;128.1514:[C9H18+H]+H+;173.0796:[C8H13O4]+;341.2672:[C20H37O4]+;359.2478:[C23H34O3]+H+;362.2816:[C23H36O3+H]+H+;363.28:[C23H36O3+2H]+H+;391.2733:[C24H38O4]+H+ UHFFFAOYSA GMTBZACDABXTKT 80.54082117217439 57.0689_29.2;71.0856_221.7;81.0695_14.6;85.1014_219.3;91.055_14.6;95.0856_12.4;109.1004_14.9;127.0757_12.2;127.1481_207.1;128.1514_31.7;173.0796_9.7;341.2672_17.3;359.2478_10.7;362.2816_23.4;363.28_11.9;391.2733_10.5 16 34 1695 1695_CNP0181677 0.500975943145876 0.4467936887743745 InChI=1S/C26H42O4/c1-20(11-8-9-16-23-14-6-5-7-15-23)12-10-13-21(2)18-26(4)19-22(3)24(29-30-26)17-25(27)28/h5-7,14-15,20-22,24H,8-13,16-19H2,1-4H3,(H,27,28) 696.0;1639.0;696.0;696.0;1256.0;696.0;348.0;1256.0;1256.0;796.0;696.0;796.0;348.0;348.0;1056.0;1539.0 2 57.0689:[C]([C])[C][C];71.0856:[C]([C])[C]([C])[C];81.0695:[C]([C])([C])[C][C][C];85.1014:[C]([C])[C]([C])[C][C];91.055:[c]1[c][c][c]c([c]1)[C];95.0856:[C]([C])[C]([C])[C][C][C];109.1004:[C]([C])[C]([C])[C][C]([C])[C];127.0757:[C]1([C])[C]C([C])([C])OO[C]1;127.1481:[C]([C])[C]([C])[C][C][C][C][C];128.1514:[C]([C])[C]([C])[C][C][C][C][C];173.0796:[C]1([C])[C][C]([C])OO[C]1[C]C(=O)[O];341.2672:[C]([C][C][C]([C])[C][C][C][C]([C])[C]C1([C])[C][C]([C])[C]([C]C(=O)[O])OO1)[C];359.2478:[c]1[c][c][c]c([c]1)[C][C][C][C][C]([C])[C][C][C][C]([C])[C][C]([C])OO[C][C][C]=O;362.2816:[c]1[c][c][c]c([c]1)[C][C][C][C][C]([C])[C][C][C][C]([C])[C][C]([C])OO[C][C][C][O];363.28:[c]1[c][c][c]c([c]1)[C][C][C][C][C]([C])[C][C][C][C]([C])[C][C]([C])OO[C][C][C][O];391.2733:[c]1[c][c][c]c([c]1)[C][C][C][C][C]([C])[C][C][C][C]([C])[C]C([C])([C])OO[C][C]C(=O)[O] 418.308309824 CNP0189478 C26H42O4 57.0689:[C4H8]+H+;71.0856:[C5H10]+H+;81.0695:[C6H11-2H]+;85.1014:[C6H12]+H+;91.055:[C7H7]+;95.0856:[C7H13-2H]+;109.1004:[C8H15-2H]+;127.0757:[C7H12O2-H]+;127.1481:[C9H18]+H+;128.1514:[C9H18+H]+H+;173.0796:[C8H13O4]+;341.2672:[C20H37O4]+;359.2478:[C23H34O3]+H+;362.2816:[C23H36O3+H]+H+;363.28:[C23H36O3+2H]+H+;391.2733:[C24H38O4]+H+ UHFFFAOYSA LSXRGRHXZNJETP 80.54082117217439 57.0689_29.2;71.0856_221.7;81.0695_14.6;85.1014_219.3;91.055_14.6;95.0856_12.4;109.1004_14.9;127.0757_12.2;127.1481_207.1;128.1514_31.7;173.0796_9.7;341.2672_17.3;359.2478_10.7;362.2816_23.4;363.28_11.9;391.2733_10.5 16 34 1695 1695_CNP0189478 0.500975943145876 0.4360235822670502 InChI=1S/C26H42O4/c1-16-23-22(30-26(16,29)10-4-5-13-27)15-21-19-7-6-17-14-18(28)8-11-24(17,2)20(19)9-12-25(21,23)3/h6,16,18-23,27-29H,4-5,7-15H2,1-3H3 1404.0;808.0;696.0;1592.0;1392.0;1592.0;1520.0;1392.0;1256.0;796.0;1044.0;808.0;696.0;708.0;348.0;796.0 2 57.0689:[C]([C][C])[C];71.0856:[C]([C])[C]([C])[C];81.0695:[C][C]=[C][C]([C])[C];85.1014:[C]([C])[C]([C])[C][C];91.055:[C]1[C][C][C][C][C]1[C];95.0856:[C][C]=C([C])[C]([C])[C];109.1004:[C]1[C][C][C]C(=[C])[C]1[C];123.0796:[C]1[C][C]([C]C(=[C])[C]1[C])[O];127.0757:[C]([C])C1([C]([C])[C][C]O1)[O];145.0866:[C]([C][C]C([C][C])([O])[O])[C][O];331.2154:[C]1[C]=C2[C][C]([C][C]C2([C])[C]3[C][C]C4([C])[C]([C][C]5[C]4[C][C]([O])O5)[C]13)[O];341.2367:[C]1[C]=C2[C][C][C][C]C2([C])[C]3[C][C]C4([C])[C]([C][C]5[C]4[C]([C])C([C])([O])O5)[C]13;359.2478:[C]1[C]=C2[C][C]([C][C]C2([C])[C]3[C][C]C4([C])[C]([C][C]5[C]4[C]([C])C([C])([O])O5)[C]13)[O];362.2816:[C]([C][C]C1([C]([C])[C]2[C]([C][C]3[C]4[C][C]=[C]C([C])([C])[C]4[C][C]C32[C])O1)[O])[C][O];363.28:[C]([C][C][C]([C]([C])[C][C]([C])[C][C][C]1[C][C][C]=C2[C][C]([C][C]C21[C])[O])[O])[C][O];391.2733:[C]([C][C]C1([C]([C])[C]2[C]([C][C]3[C]4[C][C]=C([C][C][O])[C]([C])[C]4[C][C]C32[C])O1)[O])[C][O] 418.308309824 CNP0329889 C26H42O4 57.0689:[C4H7+H]+H+;71.0856:[C5H8+2H]+H+;81.0695:[C6H8]+H+;85.1014:[C6H10+2H]+H+;91.055:[C7H9-2H]+;95.0856:[C7H10]+H+;109.1004:[C8H10+2H]+H+;123.0796:[C8H12O-H]+;127.0757:[C7H11O2]+;145.0866:[C7H14O3-H]+;331.2154:[C21H30O3]+H+;341.2367:[C23H33O2]+;359.2478:[C23H35O3]+;362.2816:[C23H36O3+H]+H+;363.28:[C23H38O3]+H+;391.2733:[C24H38O4]+H+ UHFFFAOYSA DJVDLKHAJBHWLE 78.5993586045379 57.0689_29.2;71.0856_221.7;81.0695_14.6;85.1014_219.3;91.055_14.6;95.0856_12.4;109.1004_14.9;123.0796_11.5;127.0757_12.2;145.0866_19.5;331.2154_9.7;341.2367_13.6;359.2478_10.7;362.2816_23.4;363.28_11.9;391.2733_10.5 16 34 1695 1695_CNP0329889 0.8426901050606593 0.4289993751176326 InChI=1S/C26H42O4/c1-15(27)17-8-12-26(7)22(17)18(29)14-20-24(5)11-10-21(30-16(2)28)23(3,4)19(24)9-13-25(20,26)6/h17-22,29H,8-14H2,1-7H3 696.0;1156.0;696.0;1156.0;1044.0;1156.0;1492.0;1439.0;796.0;796.0;1592.0;1492.0;1244.0;796.0;696.0 2 57.0689:[C]([C])([C])[C];71.0856:[C]([C])[C]([C])[C];81.0695:[C]1[C][C][C][C]1[C];85.1014:[C][C][C][C]([C])[C];95.0856:[C]([C])[C]([C])[C]([C])[C];109.1004:[C]1[C][C]([C][C])[C][C]1[C];123.0796:[C]1[C][C](C([C])=O)[C][C]1[C];127.0757:C([C])(=O)O[C]([C])[C]([C])[C];127.1481:[C][C][C]([C]([C])[C])[C]([C])[C];307.1877:[C]1[C][C](C([C])([C])[C]C1([C])[C][C][C]([C][C]C([C])=O)[O])OC([C])=O;331.2154:[C]([C][C]OC([C])=O)C1([C])[C][C][C]C2([C])[C]1[C][C]([C]3[C][C][C]C32[C])[O];359.2478:[C]1[C][C](C([C])([C])[C]2[C][C]C3([C])[C]([C][C]([C]4[C][C][C]C43[C])[O])C12[C])O[C]=O;362.2816:[C]1[C][C](C([C])([C])[C]2[C][C]C3([C])[C]([C][C]([C]C3([C])[C][C])[O])C12[C])OC([C])=O;363.28:[C]1[C][C](C([C])([C])[C]2[C][C]C3([C])[C]([C][C]([C]C3([C])[C][C])[O])C12[C])OC([C])=O;391.2733:[C]1[C][C](C([C])([C])[C]2[C][C]C3([C])[C]([C][C]([C]([C]C([C])=O)[C]3[C])[O])C12[C])OC([C])=O 418.308309824 CNP0319242 C26H42O4 57.0689:[C4H7+H]+H+;71.0856:[C5H9+H]+H+;81.0695:[C6H9]+;85.1014:[C6H11+H]+H+;95.0856:[C7H12-H]+;109.1004:[C8H12]+H+;123.0796:[C8H12O-H]+;127.0757:[C7H12O2-H]+;127.1481:[C9H16+2H]+H+;307.1877:[C18H28O4-H]+;331.2154:[C21H33O3-2H]+;359.2478:[C23H36O3-H]+;362.2816:[C23H38O3]+;363.28:[C23H38O3]+H+;391.2733:[C24H38O4]+H+ UHFFFAOYSA MLAAWJXDCTXSPC 77.33314686943157 57.0689_29.2;71.0856_221.7;81.0695_14.6;85.1014_219.3;95.0856_12.4;109.1004_14.9;123.0796_11.5;127.0757_12.2;127.1481_207.1;307.1877_21.9;331.2154_9.7;359.2478_10.7;362.2816_23.4;363.28_11.9;391.2733_10.5 15 34 1695 1695_CNP0319242 0.6514887492596931 0.4285552240114362 InChI=1S/C24H39N3O3/c1-22(2)20-5-6-24(30-22,15-23(20,26)7-8-28)19-11-17(10-18(12-19)14-29)9-16-3-4-21(25)27-13-16/h3-4,13,17-20,28-29H,5-12,14-15,26H2,1-2H3,(H2,25,27)/p+1 917.0;1144.0;696.0;1768.0;1549.0;1768.0;1449.0;1549.0;1549.0;1244.0;1244.0;1768.0;1044.0;796.0;696.0;796.0 2 57.0689:[C]([C])([C])[C];71.0856:[C]([C])[C]([C])[C];81.0695:[c][c]c([C][C])[c];85.1014:[C][C][C][C]([C])[C];91.055:[c][c]c([C][C][C])[c];95.0856:[c][c]c([C][C][C])[c];109.1004:[c][c]c([C][C]([C])[C])[c];123.0796:[C]1[C][C]C([C])([C])O[C]1[C];145.0866:[c]1[c]c([C][C][C][C])[c]nc1=[N+];275.1625:c([c])([C][C]1[C][C]([C][C]([C]1)C([C])([C])[O])[C][O])[c]nc([c])=[N+];331.2154:[c]1[c]c([C][C][C][C]C23[C][C][C]([C]([C])O2)C([C][C][O])([C]3)[N])[c]nc1=[N+];341.2367:[c]1[c]c([C][C]2[C][C][C][C]([C]2)C34[C][C][C](C([C])([C])O3)[C]([C]4)[N])[c]nc1=[N+];359.2478:[c]1[c]c([C][C]2[C][C]([C][C]([C]2)C34[C][C][C]([C]([C])O3)[C]([C]4)[N])[C][O])[c]nc1=[N+];362.2816:[c]1[c]c([C][C][C][C]([C])C23[C][C][C](C([C])([C])O2)C([C][C][O])([C]3)[N])[c]nc1=[N+];363.28:[C]1[C][C]2C([C])([C])OC1([C]C2([C][C][O])[N])[C]3[C][C]([C]c([c])[c])[C][C]([C]3)[C][O];391.2733:[c]1[c]c([C][C]2[C][C]([C][C]([C]2)[C]3[C]C([C][C][O])([C]C([C])([C])O3)[N])[C][O])[c]nc1=[N+] 418.3064185600901 CNP0109015 C24H40N3O3+ 57.0689:[C4H7+H]+H+;71.0856:[C5H9+H]+H+;81.0695:[C6H6+2H]+H+;85.1014:[C6H11+H]+H+;91.055:[C7H8-H]+;95.0856:[C7H8+2H]+H+;109.1004:[C8H10+2H]+H+;123.0796:[C8H13O-2H]+;145.0866:[C9H11N2-2H]+;275.1625:[C16H24N2O2-H]+;331.2154:[C19H29N3O2]+;341.2367:[C21H32N3O-H]+;359.2478:[C21H32N3O2]+H+;362.2816:[C21H34N3O2+H]+H+;363.28:[C22H36NO3]+H+;391.2733:[C22H36N3O3]+H+ UHFFFAOYSA OCGMXCUROZSVPM 77.25308241078689 57.0689_29.2;71.0856_221.7;81.0695_14.6;85.1014_219.3;91.055_14.6;95.0856_12.4;109.1004_14.9;123.0796_11.5;145.0866_19.5;275.1625_17.1;331.2154_9.7;341.2367_13.6;359.2478_10.7;362.2816_23.4;363.28_11.9;391.2733_10.5 16 34 1695 1695_CNP0109015 0.47596869423859606 0.4225788188237097 InChI=1S/C26H42O4/c1-16(6-11-24(28)30-5)20-9-10-21-19-8-7-17-14-18(27)12-13-25(17,2)22(19)15-23(29-4)26(20,21)3/h15-21,23,27H,6-14H2,1-5H3 1060.0;696.0;696.0;1144.0;1044.0;1144.0;1056.0;1044.0;1156.0;796.0;1244.0;1044.0;1056.0;796.0;796.0 2 57.0689:[C][C][C][C];71.0856:[C][C][C][C][C];81.0695:[C]1[C][C][C]([C])[C]1;85.1014:[C][C][C][C]([C])[C];95.0856:[C]1[C][C][C][C][C]1[C];109.1004:[C]1[C][C]([C][C])[C]([C])[C]1;123.0796:[C][C][C][C]([C])[C][C][C]=O;127.0757:[C]([C][C]([C])[C])C(=O)O[C];275.1625:[C]1[C][C]([C][C][C]C(=O)O[C])C2([C])[C]1[C]([C])[C]=[C][C]2O[C];331.2154:[C]1[C][C][C]([C])C2=[C][C](C3([C])[C]([C][C][C]3[C]12)[C][C][C]C(=O)O[C])O[C];341.2367:[C]1[C][C]([C])C([C])([C])C2=[C][C]C3([C])[C]([C][C][C]3[C]12)[C]([C])[C][C]C(=O)O[C];359.2478:[C]1[C][C]C([C])([C])C2=[C][C](C3([C])[C]([C][C][C]3[C]12)[C]([C])[C][C]C(=O)O[C])O[C];362.2816:[C]1[C][C]C([C])([C])C2=[C][C](C3([C])[C]([C][C][C]3[C]12)[C]([C])[C][C]C(=O)O[C])O[C];363.28:[C]1[C][C]2[C][C]([C][C]C2([C])[C][C]1[C]3[C][C][C]([C]([C])[C][C]C(=O)O[C])[C]3[C])[O];391.2733:[C]1[C][C]([C]([C])[C][C]C(=O)O[C])C2([C])[C]1[C]C(=[C][C]2O[C])C3([C])[C][C][C]([C][C]3)[O] 418.30830982399993 CNP0362038 C26H42O4 57.0689:[C4H8]+H+;71.0856:[C5H9+H]+H+;81.0695:[C6H9]+;85.1014:[C6H11+H]+H+;95.0856:[C7H10]+H+;109.1004:[C8H13]+;123.0796:[C8H12O-H]+;127.0757:[C7H12O2-H]+;275.1625:[C17H25O3-2H]+;331.2154:[C21H31O3]+;341.2367:[C23H33O2]+;359.2478:[C23H36O3-H]+;362.2816:[C23H36O3+H]+H+;363.28:[C23H37O3+H]+H+;391.2733:[C24H38O4]+H+ UHFFFAOYSA PKKAVGRGAYJIIP 76.17575165708367 57.0689_29.2;71.0856_221.7;81.0695_14.6;85.1014_219.3;95.0856_12.4;109.1004_14.9;123.0796_11.5;127.0757_12.2;275.1625_17.1;331.2154_9.7;341.2367_13.6;359.2478_10.7;362.2816_23.4;363.28_11.9;391.2733_10.5 15 34 1695 1695_CNP0362038 0.7896154514795353 0.4188139555777975 InChI=1S/C26H42O4/c1-14-6-9-26(29-13-14)15(2)24-23(30-26)12-20-18-5-4-16-10-21(27)22(28)11-19(16)17(18)7-8-25(20,24)3/h14-24,27-28H,4-13H2,1-3H3 696.0;1404.0;696.0;708.0;1492.0;1592.0;1392.0;1392.0;1156.0;796.0;1256.0;808.0;1068.0;808.0;808.0 2 57.0689:[C][C][C][C];71.0856:[C][C][C]([C])[C];81.0695:[C]([C])[C][C]([C])[C];85.1014:[C]([C])[C][C][C][C];95.0856:[C]1[C][C][C][C][C]1[C];109.1004:[C]1[C][C][C]([C])[C][C]1[C];123.0796:[C][C][C]1[C][C][C]([C][C]1)[O];127.0757:[C]1([C])[C][C]([C]([C][C]1)[O])[O];275.1625:[C]1[C][C]2[C][C]([C]([C][C]2[C]3[C][C][C]4[C]([C][C]([C]4)[O])[C]13)[O])[O];331.2154:[C]1[C][C]2[C][C]([C]([C][C]2[C]3[C][C]C4([C])[C]([C][C]5[C]4[C]([C])[C]O5)[C]13)[O])[O];341.2367:[C]1[C][C]2[C][C][C]([C][C]2[C]3[C][C]C4([C])[C]([C][C]5[C]4[C]([C])[C]([C][C])O5)[C]13)[O];359.2478:[C]1[C][C]2[C][C]([C]([C][C]2[C]3[C][C]C4([C])[C]([C][C]5[C]4[C]([C])[C]([C][C])O5)[C]13)[O])[O];362.2816:[C]1[C][C]2[C][C]([C]([C][C]2[C]3[C][C]C4([C])[C]([C][C]5[C]4[C]([C])[C]([C][C])O5)[C]13)[O])[O];363.28:[C]1[C][C]2[C][C]([C]([C][C]2[C]([C][C][C]([C])[C][C]([C])[C]3[C][C][C]([C])[C]O3)[C]1)[O])[O];391.2733:[C]1[C][C]2[C][C]([C]([C][C]2[C]3[C][C]C4([C])[C]([C][C]5[C]4[C]([C])C([C][C])(O[C])O5)[C]13)[O])[O] 418.30830982399993 CNP0075094 C26H42O4 57.0689:[C4H8]+H+;71.0856:[C5H10]+H+;81.0695:[C6H10-H]+;85.1014:[C6H10+2H]+H+;95.0856:[C7H10]+H+;109.1004:[C8H12]+H+;123.0796:[C8H12O-H]+;127.0757:[C7H12O2-H]+;275.1625:[C17H25O3-2H]+;331.2154:[C21H32O3-H]+;341.2367:[C23H33O2]+;359.2478:[C23H36O3-H]+;362.2816:[C23H36O3+H]+H+;363.28:[C23H38O3]+H+;391.2733:[C24H38O4]+H+ UHFFFAOYSA IQLFOYKUCJTPMF 75.49708231809076 57.0689_29.2;71.0856_221.7;81.0695_14.6;85.1014_219.3;95.0856_12.4;109.1004_14.9;123.0796_11.5;127.0757_12.2;275.1625_17.1;331.2154_9.7;341.2367_13.6;359.2478_10.7;362.2816_23.4;363.28_11.9;391.2733_10.5 15 34 1695 1695_CNP0075094 0.6458696499295499 0.3865706170964263 InChI=1S/C26H42O4/c1-15-6-9-26(29-14-15)13-21-22(30-26)12-20-18-5-4-16-10-17(27)11-23(28)25(16,3)19(18)7-8-24(20,21)2/h15-23,27-28H,4-14H2,1-3H3 696.0;1404.0;696.0;708.0;1492.0;1592.0;1404.0;1404.0;1156.0;796.0;808.0;1068.0;796.0;796.0 2 57.0689:[C][C][C][C];71.0856:[C][C][C]([C])[C];81.0695:[C]([C])[C]([C])[C][C];85.1014:[C]([C])[C]([C])[C][C];95.0856:[C]1[C][C][C]C1([C])[C];109.1004:[C]1[C][C][C]([C])C1([C])[C];123.0796:[C]1([C])[C][C][C][C]([C]1[C])[O];127.0757:[C]1[C][C]([C][C]([C]1[C])[O])[O];331.2154:[C]1[C][C]2[C][C]([C][C](C2([C])[C]3[C][C]C4([C])[C]([C][C]5[C]4[C][C]O5)[C]13)[O])[O];341.2367:[C]1[C][C]2[C][C][C][C](C2([C])[C]3[C][C]C4([C])[C]([C][C]5[C]4[C][C]([C][C])O5)[C]13)[O];359.2478:[C]1[C][C]C([C])([C]2[C][C]C3([C])[C]([C][C]4[C]3[C]C5([C][C][C]([C])[C]O5)O4)[C]12)[C][O];362.2816:[C]1[C][C]C([C])([C]2[C][C]C3([C])[C]([C][C]4[C]3[C]C5([C][C][C]([C])[C]O5)O4)[C]12)[C][O];363.28:[C]1[C][C]2[C][C]([C][C](C2([C])[C]([C][C][C]([C])[C][C][C]3[C][C][C]([C])[C]O3)[C]1)[O])[O];391.2733:[C]1[C][C]2[C][C]([C][C](C2([C])[C]3[C][C]C4([C])[C]([C][C]5[C]4[C]C([C][C])(O[C])O5)[C]13)[O])[O] 418.30830982399993 CNP0358407 C26H42O4 57.0689:[C4H8]+H+;71.0856:[C5H10]+H+;81.0695:[C6H10-H]+;85.1014:[C6H10+2H]+H+;95.0856:[C7H10]+H+;109.1004:[C8H12]+H+;123.0796:[C8H12O-H]+;127.0757:[C7H12O2-H]+;331.2154:[C21H32O3-H]+;341.2367:[C23H33O2]+;359.2478:[C23H36O3-H]+;362.2816:[C23H36O3+H]+H+;363.28:[C23H38O3]+H+;391.2733:[C24H38O4]+H+ UHFFFAOYSA BUJRXUZHQCDNJY 69.68476888603284 57.0689_29.2;71.0856_221.7;81.0695_14.6;85.1014_219.3;95.0856_12.4;109.1004_14.9;123.0796_11.5;127.0757_12.2;331.2154_9.7;341.2367_13.6;359.2478_10.7;362.2816_23.4;363.28_11.9;391.2733_10.5 14 34 1695 1695_CNP0358407 0.6267515071455143 0.3490803633732022 InChI=1S/C26H42O4/c1-7-17(2)22(28)30-21-11-12-24(5)19(23(21,3)4)10-13-25-14-18(8-9-20(24)25)26(15-25,16-27)29-6/h7,18-21,27H,8-16H2,1-6H3 448.0;1639.0;612.0;1156.0;1256.0;1156.0;1392.0;1392.0;1539.0;696.0;1592.0;696.0;960.0;1539.0 2 57.0689:[C]([C])=[C][C];71.0856:[C]([C])[C]([C])[C];81.0695:[C][C][C][C]([C])[C];85.1014:[C][C][C][C]([C])[C];95.0856:[C]1[C][C][C][C]([C])[C]1;109.1004:[C]1[C][C][C]C([C])([C])[C]1;123.0796:[C]([C])=C([C])[C]O[C][C][C];127.0757:[C]([C])=C([C])C(=O)O[C][C];127.1481:[C][C][C]([C]([C])[C])[C]([C])[C];331.2154:[C]1[C][C]2[C]C3([C][C][C]4C([C])([C])[C]([C][C]C4([C])[C]13)O[C]=O)[C][C]2O[C];359.2478:[C]1[C][C]2[C]C3([C][C][C]4C([C])([C])[C]([C][C]C4([C])[C]13)OC([C][C])=O)[C][C]2O[C];362.2816:[C]([C])=C([C])[C]O[C][C][C]C1([C])[C][C][C]C23[C][C]([C][C][C]12)C([C]3)([C][O])O[C];363.28:[C]([C])=C([C])[C]O[C][C][C]C1([C])[C][C][C]C23[C][C]([C][C][C]12)C([C]3)([C][O])O[C];391.2733:[C]1[C][C]2[C]C3([C][C][C]4C([C])([C])[C]([C][C]C4([C])[C]13)OC([C][C])=O)[C]C2([C][O])O[C] 418.30830982399993 CNP0318645 C26H42O4 57.0689:[C4H7+H]+H+;71.0856:[C5H9+H]+H+;81.0695:[C6H11-2H]+;85.1014:[C6H11+H]+H+;95.0856:[C7H10]+H+;109.1004:[C8H12]+H+;123.0796:[C8H12O-H]+;127.0757:[C7H10O2]+H+;127.1481:[C9H16+2H]+H+;331.2154:[C21H31O3]+;359.2478:[C23H34O3]+H+;362.2816:[C23H36O3+H]+H+;363.28:[C23H36O3+2H]+H+;391.2733:[C24H38O4]+H+ UHFFFAOYSA URSQOXNVGMLBOM 62.9266254818487 57.0689_29.2;71.0856_221.7;81.0695_14.6;85.1014_219.3;95.0856_12.4;109.1004_14.9;123.0796_11.5;127.0757_12.2;127.1481_207.1;331.2154_9.7;359.2478_10.7;362.2816_23.4;363.28_11.9;391.2733_10.5 14 34 1695 1695_CNP0318645 0.5374251566397568 0.3400779863567195 InChI=1S/C26H42O4/c1-6-14(2)24(30)15(3)19-12-21(28)23-17-8-7-16-11-20(27)22(29)13-26(16,5)18(17)9-10-25(19,23)4/h6,15-23,27-29H,7-13H2,1-5H3 448.0;1392.0;612.0;1592.0;1492.0;1091.0;1439.0;796.0;796.0;1244.0;1244.0;1044.0;1244.0 2 57.0689:[C]([C])=[C][C];71.0856:[C]([C])[C]([C])[C];81.0695:[C][C][C][C]([C])[C];95.0856:[C]([C])=C([C])[C][C][C];109.1004:[C]([C])=C([C])[C][C]([C])[C];123.0796:[C]([C])=C([C])C([C]([C])[C])=O;127.0757:[C]1[C][C]([C]([C][C]1[C])[O])[O];331.2154:[C]1[C][C]([C])C([C])([C][C][O])[C]2[C][C]C3([C])[C]([C][C]([C]3[C]12)[O])[C]([C])[C]=O;341.2367:[C]1[C][C]([C])C([C])([C])[C]2[C][C]C3([C])[C]([C][C]([C]3[C]12)[O])[C]([C])C(C([C])=[C])=O;359.2478:[C]1[C][C]C([C])([C][C][O])[C]2[C][C]C3([C])[C]([C][C]([C]3[C]12)[O])[C]([C])C(C([C])=[C])=O;362.2816:[C]1[C][C]C([C])([C][C][O])[C]2[C][C]C3([C])[C]([C][C]([C]3[C]12)[O])[C]([C])C(C([C])=[C])=O;363.28:[C]([C])=C([C])C([C]([C])[C]([C])[C]([C])[C][C][C]C1([C])[C][C]([C]([C][C]1[C][C])[O])[O])=O;391.2733:[C]1[C][C]2[C][C]([C]([C]C2([C])[C]3[C][C]C4([C])[C]([C][C]([C]4[C]13)[O])[C]([C])C([C][C])=O)[O])[O] 418.30830982399993 CNP0063972 C26H42O4 57.0689:[C4H7+H]+H+;71.0856:[C5H8+2H]+H+;81.0695:[C6H10-H]+;95.0856:[C7H11]+;109.1004:[C8H12]+H+;123.0796:[C8H12O-H]+;127.0757:[C7H12O2-H]+;331.2154:[C21H33O3-2H]+;341.2367:[C23H35O2-2H]+;359.2478:[C23H35O3]+;362.2816:[C23H35O3+2H]+H+;363.28:[C23H38O3]+H+;391.2733:[C24H38O4]+H+ UHFFFAOYSA PBGZWRBVJMWXBT 61.30382091762584 57.0689_29.2;71.0856_221.7;81.0695_14.6;95.0856_12.4;109.1004_14.9;123.0796_11.5;127.0757_12.2;331.2154_9.7;341.2367_13.6;359.2478_10.7;362.2816_23.4;363.28_11.9;391.2733_10.5 13 34 1695 1695_CNP0063972 0.8073697554374889 0.3101563217557786 InChI=1S/C26H42O4/c1-17(9-7-10-18(2)12-13-23(27)28)11-8-15-26(6)16-14-22-21(5)24(29)19(3)20(4)25(22)30-26/h17-18,29H,7-16H2,1-6H3,(H,27,28) 1224.0;696.0;696.0;696.0;896.0;696.0;1684.0;896.0;1256.0;908.0;796.0;696.0;796.0;1224.0 2 57.0689:[C]([C])([C])[C];71.0856:[C]([C])[C]([C])[C];81.0695:[C]([C])[C]([C])[C][C];85.1014:[C]([C][C])[C]([C])[C];91.055:c([C])([c][C])[c][c][C];95.0856:[C][C][C][C]([C])[C][C];109.1004:[C]([C][C][C][C])[C]([C])[C];123.0796:[C][C][C][C]([C])[C][C][C]=O;127.0757:[C][C][C][C][C][C]C(=O)[O];127.1481:[C]([C][C][C]([C])[C])[C]([C])[C];128.1514:[C]([C][C][C]([C])[C])[C]([C])[C];362.2816:[C]([C][C][C]([C])[C][C]C(=O)[O])[C]([C])[C][C][C]C1([C])[C][C]c([c][C])c([c][C])O1;363.28:[C]([C][C][C]([C])[C][C]C(=O)[O])[C]([C])[C][C][C]C1([C])[C][C]c([c][C])c([c][C])O1;391.2733:[C]([C][C][C]([C])[C][C]C(=O)[O])[C]([C])[C][C][C][C]([C])Oc1c([C])c([C])c(c([C])[c]1)[O] 418.30830982399993 CNP0001675 C26H42O4 57.0689:[C4H8]+H+;71.0856:[C5H10]+H+;81.0695:[C6H11-2H]+;85.1014:[C6H12]+H+;91.055:[C7H8-H]+;95.0856:[C7H13-2H]+;109.1004:[C8H15-2H]+;123.0796:[C8H13O-2H]+;127.0757:[C7H12O2-H]+;127.1481:[C9H18]+H+;128.1514:[C9H18+H]+H+;362.2816:[C23H38O3]+;363.28:[C23H38O3]+H+;391.2733:[C24H38O4]+H+ UHFFFAOYSA FKTCHXAVPYGOSM 55.9100217249628 57.0689_29.2;71.0856_221.7;81.0695_14.6;85.1014_219.3;91.055_14.6;95.0856_12.4;109.1004_14.9;123.0796_11.5;127.0757_12.2;127.1481_207.1;128.1514_31.7;362.2816_23.4;363.28_11.9;391.2733_10.5 14 34 1695 1695_CNP0001675 0.44775456180273054 0.3087698986702897 InChI=1S/C26H42O4/c1-16(5-10-24(28)29)21-8-9-22-20-7-6-18-15-19(30-17(2)27)11-13-25(18,3)23(20)12-14-26(21,22)4/h16,18-23H,5-15H2,1-4H3,(H,28,29) 796.0;908.0;696.0;1144.0;1044.0;1144.0;1044.0;1044.0;1156.0;796.0;808.0;808.0 2 57.0689:[C][C][C][C];71.0856:[C][C][C][C][C];81.0695:[C]1[C][C][C]([C])[C]1;85.1014:[C][C][C][C]([C])[C];95.0856:[C]1[C][C]C([C])([C])[C]1;109.1004:[C]1[C][C]([C][C])[C]([C])[C]1;123.0796:[C][C][C][C]([C])[C][C][C]=O;127.0757:[C]([C][C]([C])[C][C])C(=O)[O];359.2478:[C]1[C][C]2[C][C]([C][C]C2([C])[C]3[C][C]C4([C])[C]([C][C][C]4[C]13)[C][C][C]C(=O)[O])[O];362.2816:[C]1[C][C]2[C][C]([C][C]C2([C])[C]3[C][C]C4([C])[C]([C][C][C]4[C]13)[C][C][C]C(=O)[O])[O];363.28:[C]1[C][C]2[C][C]([C][C]C2([C])[C]3[C][C]C4([C])[C]([C][C][C]4[C]13)[C][C][C]C(=O)[O])[O];391.2733:[C]1[C][C]([C]([C])[C][C]C(=O)[O])C2([C])[C][C][C]([C][C]12)C3([C])[C][C][C]([C][C]3)OC([C])=O 418.30830982399993 CNP0197424 C26H42O4 57.0689:[C4H7+H]+H+;71.0856:[C5H9+H]+H+;81.0695:[C6H9]+;85.1014:[C6H11+H]+H+;95.0856:[C7H11]+;109.1004:[C8H13]+;123.0796:[C8H12O-H]+;127.0757:[C7H12O2-H]+;359.2478:[C23H36O3-H]+;362.2816:[C23H36O3+H]+H+;363.28:[C23H36O3+2H]+H+;391.2733:[C24H38O4]+H+ UHFFFAOYSA FCQRLHQHKFKTQE 55.660099542526325 57.0689_29.2;71.0856_221.7;81.0695_14.6;85.1014_219.3;95.0856_12.4;109.1004_14.9;123.0796_11.5;127.0757_12.2;359.2478_10.7;362.2816_23.4;363.28_11.9;391.2733_10.5 12 34 1695 1695_CNP0197424 0.592169341885041 0.2894357572264809 InChI=1S/C26H42O4/c27-26(28)18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-23-19-20-24-25(21-23)30-22-29-24/h19-21H,1-18,22H2,(H,27,28) 696.0;1944.0;1324.0;696.0;896.0;696.0;1168.0;896.0;896.0;348.0;908.0;696.0;796.0;1944.0 2 57.0689:[C]([C])[C][C];71.0856:[C]([C])[C][C][C];81.0695:[C]([C])[C][C][C][C];85.1014:[C]([C])[C][C][C][C];91.055:[c]1[c]c([C])[c][c][c]1;95.0856:[C]([C])[C][C][C][C][C];109.1004:[C]([C])[C][C][C][C][C][C];121.0284:[c]1[c][c][c]c2c1O[C]O2;123.0796:[C]([C])[C][C][C][C][C][C]=O;127.1481:[C]([C])[C][C][C][C][C][C][C];128.1514:[C]([C])[C][C][C][C][C][C][C];362.2816:[C]([C][C][C][C][C][C][C][C][C][c][c][c][c][O])[C][C][C][C][C][C][C][C]C(=O)[O];363.28:[C]([C][C][C][C][C][C][C][C][C][c][c][c][c][O])[C][C][C][C][C][C][C][C]C(=O)[O];391.2733:[C]([C][C][C][C][C][C][C][C][C][c][c]c1[c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nChI=1S/C28H42N2O4/c1-3-4-9-21-18-27(32)34-28-23(21)12-13-26(31)24(28)20-29(14-8-17-33-2)19-22-10-7-16-30-15-6-5-11-25(22)30/h12-13,18,22,25,31H,3-11,14-17,19-20H2,1-2H3 1551.0;1001.0 2 93.0704:[C]([C])[C][C][c][c][c];149.0225:[c]1[c][c]c(c([C])c1[O])oc=O 470.314457824 CNP0412186 C28H42N2O4 93.0704:[C7H10-H]+;149.0225:[C8H5O3]+ UHFFFAOYSA JDSTWRDZSUZODG 22.033188735963293 93.0704_256.0;149.0225_999.0 2 4 1061 1061_CNP0412186 1.0 0.970340758785218 InChI=1S/C28H42N2O4/c1-4-9-21-17-26(31)34-28-20(2)27(32)23(16-24(21)28)19-29(12-8-15-33-3)18-22-10-7-14-30-13-6-5-11-25(22)30/h16-17,22,25,32H,4-15,18-19H2,1-3H3 1920.0;1044.0 2 93.0704:[C]([C])[C]c([c])[c][c];149.0225:c1([C])c([c][c][c]c1oc=O)[O] 470.314457824 CNP0411533 C28H42N2O4 93.0704:[C7H9]+;149.0225:[C8H5O3]+ UHFFFAOYSA KCPUSSFLKJQTQY 21.379701076512543 93.0704_256.0;149.0225_999.0 2 4 1061 1061_CNP0411533 0.9800255267436416 0.2498634724706875 InChI=1S/C28H42N2O4/c1-19(2)24-13-22(14-26(32)30(6)18-21-10-8-7-9-11-21)20(3)12-23(24)17-29-25(31)15-28(4,5)16-27(33)34/h7-12,19,22-24H,13-18H2,1-6H3,(H,29,31)(H,33,34) 405.0 2 93.0704:[c]1[c][c][c]c([c]1)[C] 470.314457824 CNP0015482 C28H42N2O4 93.0704:[C7H7+H]+H+ UHFFFAOYSA UXBJAYAMBVGTFI 5.505289047169828 93.0704_256.0 1 4 1061 1061_CNP0015482 0.5194333063898106 0.1228595574041752 InChI=1S/C28H42N2O4/c1-18(27(33)30-15-11-20-7-5-6-8-21(20)17-30)22-9-13-28(3)14-10-23(19(2)25(28)26(22)32)29-24(31)12-16-34-4/h5-8,18-19,22-23,25-26,32H,9-17H2,1-4H3,(H,29,31) 1834.0 2 93.0704:[c]([c])c([C])[c][C][C] 470.314457824 CNP0262083 C28H42N2O4 93.0704:[C7H8]+H+ UHFFFAOYSA AYSATLIDQQLHJL 2.7069878163031094 93.0704_256.0 1 4 1061 1061_CNP0262083 0.4268830570287451 0.1174063234790319 InChI=1S/C28H42N2O4/c1-18(2)10-11-19(20-13-15-33-27(3,4)16-20)12-14-30-26(32)24(25(29)31)22-17-28(30,5)34-23-9-7-6-8-21(22)23/h6-9,18-20,22,24H,10-17H2,1-5H3,(H2,29,31) 2020.0 2 93.0704:[c]([c][c][c][C][C])[c] 470.314457824 CNP0411122 C28H42N2O4 93.0704:[C7H7+H]+H+ UHFFFAOYSA VLOYXPCUPCFURE 2.5868356840090687 93.0704_256.0 1 4 1061 1061_CNP0411122 0.4168270878138696 0.0 InChI=1S/C28H42N2O4/c1-17(26(32)29-20-7-5-6-8-20)22-13-15-28(3)16-14-23(18(2)24(28)25(22)31)30-27(33)19-9-11-21(34-4)12-10-19/h9-12,17-18,20,22-25,31H,5-8,13-16H2,1-4H3,(H,29,32)(H,30,33) 2 470.314457824 CNP0029359 C28H42N2O4 UHFFFAOYSA WUFHEBZUWNPWDV 0.0 0 4 1061 1061_CNP0029359 0.3463551407209261 0.0 InChI=1S/C28H42N2O4/c1-18(27(33)29-20-9-7-8-10-20)22-13-15-28(3)16-14-23(19(2)25(28)26(22)32)30-24(31)17-34-21-11-5-4-6-12-21/h4-6,11-12,18-20,22-23,25-26,32H,7-10,13-17H2,1-3H3,(H,29,33)(H,30,31) 2 470.314457824 CNP0034635 C28H42N2O4 UHFFFAOYSA PVKIZLGKCTXJGD 0.0 0 4 1061 1061_CNP0034635 0.3508727884947437 0.0 InChI=1S/C29H38N6/c1-33(2)27-30-28(34(23-15-7-3-8-16-23)24-17-9-4-10-18-24)32-29(31-27)35(25-19-11-5-12-20-25)26-21-13-6-14-22-26/h3-4,7-10,15-18,25-26H,5-6,11-14,19-22H2,1-2H3 2 470.315795216 CNP0070810 C29H38N6 UHFFFAOYSA WOUIRDTVVISQJJ 0.0 0 4 1061 1061_CNP0070810 0.3311901106599689 0.0 InChI=1S/C28H42N2O4/c1-18(27(33)30-16-6-5-7-17-30)22-12-14-28(3)15-13-23(19(2)24(28)25(22)31)29-26(32)20-8-10-21(34-4)11-9-20/h8-11,18-19,22-25,31H,5-7,12-17H2,1-4H3,(H,29,32) 2 470.314457824 CNP0337058 C28H42N2O4 UHFFFAOYSA GUGPRZVEWMEZDK 0.0 0 4 1061 1061_CNP0337058 0.3536973232614075 1.0 InChI=1S/C12H26N2O4S/c1-4-7-19(16,17)13-10-9-18-11(12(10)15)8-14(5-2)6-3/h10-13,15H,4-9H2,1-3H3 1256.0;827.0;1068.0;405.0;1144.0;708.0;1044.0 2 91.0548:[C]([C][O])([C][O])[N];107.0493:[C]([C])[C]S([N])=O;120.981:[C]([C][N][S](=O)=O)[O];121.0293:[C]([C])[C]S([N])(=O)=O;149.0234:[C]([C])S([N][C][C][O])(=O)=O;149.0594:[C]([C])[C]S([N][C][C])(=O)=O;150.0263:[C]([C])S([N][C][C][O])(=O)=O 294.161328312 CNP0220440 C12H26N2O4S 91.0548:[C3H6NO2+2H]+H+;107.0493:[C3H8NOS]+H+;120.981:[C2H4NO3S-H]+;121.0293:[C3H8NO2S-H]+;149.0234:[C4H8NO3S-H]+;149.0594:[C5H11NO2S]+;150.0263:[C4H8NO3S]+ UHFFFAOYSA LLXQOSKXNCKPPE 105.2489455122339 91.0548_54.9;107.0493_119.9;120.981_87.9;121.0293_219.8;149.0234_999.0;149.0594_94.9;150.0263_109.9 7 18 1075 1075_CNP0220440 1.0 0.8416040300090948 InChI=1S/C15H22N2O4/c1-20-12-9-11(10-13(21-2)15(12)19)5-6-14(18)17-8-4-3-7-16/h5-6,9-10,19H,3-4,7-8,16H2,1-2H3,(H,17,18) 1772.0;1572.0;708.0;1172.0;808.0;1072.0 2 71.0487:[c][c][c]O[C];107.0493:[C]=[C]c([c])[c][c]O[C];121.0293:[c]1[c][c]c(c([c]1)O[C])[O];149.0234:c1([C])[c]c(c(c([c]1)O[C])[O])[O];149.0594:[C]=[C]c1[c][c]c(c([c]1)O[C])[O];150.0263:c1([C])[c]c(c(c([c]1)O[C])[O])[O] 294.157957184 CNP0155452 C15H22N2O4 71.0487:[C4H4O+2H]+H+;107.0493:[C7H7O]+;121.0293:[C7H5O2]+;149.0234:[C8H7O3-2H]+;149.0594:[C9H7O2+H]+H+;150.0263:[C8H7O3-H]+ UHFFFAOYSA ZYERUQAOCQZPJW 88.57793669730368 71.0487_41.0;107.0493_119.9;121.0293_219.8;149.0234_999.0;149.0594_94.9;150.0263_109.9 6 18 1075 1075_CNP0155452 0.8851283647927257 0.5301769461822273 InChI=1S/C20H22O2/c1-15(2)8-10-17-14-18(11-13-20(17)22)19(21)12-9-16-6-4-3-5-7-16/h3-8,11,13-14,22H,9-10,12H2,1-2H3 1772.0;348.0;348.0;696.0;448.0;696.0;696.0 2 71.0487:[c]([C])c([c])[O];91.0548:[c]1[c][c][c]c([c]1)[C];105.0691:[c]1[c][c][c]c([c]1)[C][C];107.0493:[c]1[c][c][c]c([C])c1[O];107.0862:[c]1[c][c][c]c([c]1)[C][C];121.0293:[c]1[c]c([c][c]c1[O])[C]=O;149.0594:[c]1[c]c([c]c([C])c1[O])C([C])=O 294.161979944 CNP0358810 C20H22O2 71.0487:[C4H4O+2H]+H+;91.0548:[C7H7]+;105.0691:[C8H9]+;107.0493:[C7H6O]+H+;107.0862:[C8H9+H]+H+;121.0293:[C7H4O2]+H+;149.0594:[C9H8O2]+H+ UHFFFAOYSA HYKNQAWSGYHIFW 55.80056452057581 71.0487_41.0;91.0548_54.9;105.0691_42.0;107.0493_119.9;107.0862_50.9;121.0293_219.8;149.0594_94.9 7 18 1075 1075_CNP0358810 0.6656357907918022 0.4948451941699313 InChI=1S/C20H22O2/c1-14(2)18-13-17-19(21-3)11-16(12-20(17)22-18)10-9-15-7-5-4-6-8-15/h4-8,11-12,18H,1,9-10,13H2,2-3H3 708.0;348.0;348.0;1156.0;448.0;1056.0;696.0 2 71.0487:C(=[C])([C])[C][O];91.0548:[c]1[c][c][c]c([c]1)[C];105.0691:[c]1[c][c][c]c([c]1)[C][C];107.0493:[c]1[c]c([c][c][c]1)O[C];107.0862:[c]1[c][c][c]c([c]1)[C][C];121.0293:[c]1[c]c([c]c([c]1)[O])O[C];149.0594:[c]1[c]c(c2[C][C]Oc2[c]1)O[C] 294.161979944 CNP0108045 C20H22O2 71.0487:[C4H6O]+H+;91.0548:[C7H7]+;105.0691:[C8H9]+;107.0493:[C7H5O+H]+H+;107.0862:[C8H9+H]+H+;121.0293:[C7H5O2]+;149.0594:[C9H8O2]+H+ UHFFFAOYSA ABQYOBZEQGAUBS 52.081934878181904 71.0487_41.0;91.0548_54.9;105.0691_42.0;107.0493_119.9;107.0862_50.9;121.0293_219.8;149.0594_94.9 7 18 1075 1075_CNP0108045 0.6457203157917477 0.472741809325823 InChI=1S/C20H22O2/c1-15-8-11-18-19(21-2)12-17(13-20(18)22-14-15)10-9-16-6-4-3-5-7-16/h3-8,12-13H,9-11,14H2,1-2H3 708.0;348.0;348.0;1156.0;448.0;1056.0;1044.0 2 71.0487:C([C])(=[C])[C][O];91.0548:[c]1[c][c][c]c([c]1)[C];105.0691:[c]1[c][c][c]c([c]1)[C][C];107.0493:[c]1[c]c([c][c][c]1)O[C];107.0862:[c]1[c][c][c]c([c]1)[C][C];121.0293:[c]1[c]c([c]c([c]1)[O])O[C];149.0594:c1([C])[c]c([c]c([c]1)O[C])O[C] 294.161979944 CNP0397017 C20H22O2 71.0487:[C4H6O]+H+;91.0548:[C7H7]+;105.0691:[C8H9]+;107.0493:[C7H5O+H]+H+;107.0862:[C8H9+H]+H+;121.0293:[C7H5O2]+;149.0594:[C9H9O2]+ UHFFFAOYSA UZULBFOIEGXGNE 49.75557693108842 71.0487_41.0;91.0548_54.9;105.0691_42.0;107.0493_119.9;107.0862_50.9;121.0293_219.8;149.0594_94.9 7 18 1075 1075_CNP0397017 0.6236087524451079 0.469451483793671 InChI=1S/C20H22O2/c1-20(2)12-11-18-16(10-9-15-7-5-4-6-8-15)13-17(21-3)14-19(18)22-20/h4-8,11-14H,9-10H2,1-3H3 972.0;348.0;348.0;1156.0;448.0;1056.0;1056.0 2 71.0487:C([C])([C])([C])[O];91.0548:[c]1[c][c][c]c([c]1)[C];105.0691:[c]1[c][c][c]c([c]1)[C][C];107.0493:[c]1[c]c([c][c][c]1)O[C];107.0862:[c]1[c][c][c]c([c]1)[C][C];121.0293:[c]1[c]c([c]c([c]1)[O])O[C];149.0594:[C]([C])c1[c]c([c]c([c]1)[O])O[C] 294.161979944 CNP0145417 C20H22O2 71.0487:[C4H7O]+;91.0548:[C7H7]+;105.0691:[C8H9]+;107.0493:[C7H5O+H]+H+;107.0862:[C8H9+H]+H+;121.0293:[C7H5O2]+;149.0594:[C9H9O2]+ UHFFFAOYSA IUHDENXOKGVIEN 49.40927363843744 71.0487_41.0;91.0548_54.9;105.0691_42.0;107.0493_119.9;107.0862_50.9;121.0293_219.8;149.0594_94.9 7 18 1075 1075_CNP0145417 0.6181528565984692 0.4686872601646 InChI=1S/C20H22O2/c1-20-12-16(20)19-17(21-2)10-15(11-18(19)22-13-20)9-8-14-6-4-3-5-7-14/h3-7,10-11,16H,8-9,12-13H2,1-2H3 1156.0;348.0;348.0;1156.0;448.0;1056.0;1044.0 2 71.0487:[C]1[C][C]1[C][O];91.0548:[c]1[c][c][c]c([c]1)[C];105.0691:[c]1[c][c][c]c([c]1)[C][C];107.0493:[c]1[c]c([c][c][c]1)O[C];107.0862:[c]1[c][c][c]c([c]1)[C][C];121.0293:[c]1[c]c([c]c([c]1)[O])O[C];149.0594:c1([C])[c]c([c]c([c]1)O[C])O[C] 294.161979944 CNP0340076 C20H22O2 71.0487:[C4H5O+H]+H+;91.0548:[C7H7]+;105.0691:[C8H9]+;107.0493:[C7H5O+H]+H+;107.0862:[C8H9+H]+H+;121.0293:[C7H5O2]+;149.0594:[C9H9O2]+ UHFFFAOYSA DWXZSPSLFBWBDF 49.32883990734218 71.0487_41.0;91.0548_54.9;105.0691_42.0;107.0493_119.9;107.0862_50.9;121.0293_219.8;149.0594_94.9 7 18 1075 1075_CNP0340076 0.6240209440630715 0.4514111201831084 InChI=1S/C20H22O2/c1-15(2)11-12-18-13-17(19(21)14-20(18)22)10-6-9-16-7-4-3-5-8-16/h3-9,11,13-14,21-22H,10,12H2,1-2H3 1772.0;612.0;448.0;1572.0;1572.0;796.0;696.0 2 71.0487:[c]([C])c([c])[O];91.0548:[c]1[c][c][c]c([c]1)[C];105.0691:[c]1[c][c][c]c([c]1)[C]=[C];107.0493:[C]=[C][C]c([c])c([c])[O];107.0862:[C]([C]=C([C])[C])[c][c][c];121.0293:c1([C])[c][c]c([c]c1[O])[O];149.0594:[C]=[C][C]c1[c][c]c([c]c1[O])[O] 294.161979944 CNP0103155 C20H22O2 71.0487:[C4H4O+2H]+H+;91.0548:[C7H6]+H+;105.0691:[C8H7+H]+H+;107.0493:[C7H7O]+;107.0862:[C8H10]+H+;121.0293:[C7H6O2-H]+;149.0594:[C9H8O2]+H+ UHFFFAOYSA RCSFMPXDKAMTJI 47.510544391768455 71.0487_41.0;91.0548_54.9;105.0691_42.0;107.0493_119.9;107.0862_50.9;121.0293_219.8;149.0594_94.9 7 18 1075 1075_CNP0103155 0.6022958834757026 0.4513061515614697 InChI=1S/C15H22N2O4/c1-9(2)7-12(16)14(19)17-13(15(20)21)8-10-3-5-11(18)6-4-10/h3-6,9,12-13,18H,7-8,16H2,1-2H3,(H,17,19)(H,20,21) 808.0;348.0;1729.0;765.0;1729.0 2 91.0548:[c]1[c]c([c][c][c]1)[C];107.0493:[c]1[c]c([c][c]c1[O])[C];121.0293:[c][c]c([c])[C][C]C(=O)[O];149.0594:[c]1[c]c([c][c][c]1)[C][C]C(=O)[O];150.0263:[c]([c][c][C][C]C(=O)[O])c([c])[O] 294.157957184 CNP0140832 C15H22N2O4 91.0548:[C7H5+H]+H+;107.0493:[C7H7O]+;121.0293:[C7H7O2-2H]+;149.0594:[C9H7O2+H]+H+;150.0263:[C8H8O3-2H]+ UHFFFAOYSA LHSGPCFBGJHPCY 47.4994965550291 91.0548_54.9;107.0493_119.9;121.0293_219.8;149.0594_94.9;150.0263_109.9 5 18 1075 1075_CNP0140832 0.6143131093155411 0.4507236629283755 InChI=1S/C20H22O2/c1-15(2)9-12-18-19(21)13-17(14-20(18)22-3)11-10-16-7-5-4-6-8-16/h4-11,13-14,21H,12H2,1-3H3 1672.0;612.0;448.0;1572.0;1684.0;796.0;696.0 2 71.0487:[c]([C])[c]O[C];91.0548:[c]1[c][c][c]c([c]1)[C];105.0691:[c]1[c][c][c]c([c]1)[C]=[C];107.0493:[C](=[C])c([c])[c][c]O[C];107.0862:[C]([C]=C([C])[C])[c][c][c];121.0293:[c]1[c]c([c]c([c]1)O[C])[O];149.0594:[C](=[C])c1[c]c([c]c([c]1)O[C])[O] 294.161979944 CNP0172757 C20H22O2 71.0487:[C4H5O+H]+H+;91.0548:[C7H6]+H+;105.0691:[C8H7+H]+H+;107.0493:[C7H7O]+;107.0862:[C8H9+H]+H+;121.0293:[C7H6O2-H]+;149.0594:[C9H8O2]+H+ UHFFFAOYSA MPDBOKIOROLWQP 47.43819024062308 71.0487_41.0;91.0548_54.9;105.0691_42.0;107.0493_119.9;107.0862_50.9;121.0293_219.8;149.0594_94.9 7 18 1075 1075_CNP0172757 0.6041071190730896 0.4487975650819484 InChI=1S/C20H22O2/c1-15(2)9-12-19-17(13-18(21)14-20(19)22-3)11-10-16-7-5-4-6-8-16/h4-11,13-14,21H,12H2,1-3H3 1672.0;612.0;448.0;1772.0;1572.0;796.0;696.0 2 71.0487:[c]([C])[c]O[C];91.0548:[c]1[c][c][c]c([c]1)[C];105.0691:[c]1[c][c][c]c([c]1)[C]=[C];107.0493:[C]([C]=[C][C])[c][c]O[C];107.0862:[C]([C]=C([C])[C])[c][c][c];121.0293:[c]1[c]c([c]c([c]1)O[C])[O];149.0594:[C](=[C])c1[c]c([c]c([c]1)O[C])[O] 294.161979944 CNP0273316 C20H22O2 71.0487:[C4H5O+H]+H+;91.0548:[C7H6]+H+;105.0691:[C8H7+H]+H+;107.0493:[C7H9O-2H]+;107.0862:[C8H10]+H+;121.0293:[C7H6O2-H]+;149.0594:[C9H8O2]+H+ UHFFFAOYSA NFAWEPOBHKEHPO 47.23547047333325 71.0487_41.0;91.0548_54.9;105.0691_42.0;107.0493_119.9;107.0862_50.9;121.0293_219.8;149.0594_94.9 7 18 1075 1075_CNP0273316 0.6019112623864241 0.4448462479579971 InChI=1S/C20H22O2/c1-5-6-16-12-18-14(3)20(22-19(18)11-13(16)2)15-7-9-17(21-4)10-8-15/h5,7-12,14,20H,1,6H2,2-4H3 1324.0;1156.0;1156.0;348.0;1224.0;1068.0;1056.0 2 71.0487:c([c])([c])O[C];91.0548:c1([C])[c][c][c][c][c]1;105.0691:c1([C])[c][c][c][c]c1[C];107.0493:[c]1[c][c][c][c]c1O[C];107.0862:[C](=[C])[C]c([c])c([C])[c];121.0293:[c]1[c]c([c][c]c1[O])[C][O];149.0594:[c]1[c]c([c][c]c1O[C])[C]([C])[O] 294.161979944 CNP0135666 C20H22O2 71.0487:[C4H5O+H]+H+;91.0548:[C7H5+H]+H+;105.0691:[C8H7+H]+H+;107.0493:[C7H7O]+;107.0862:[C8H10]+H+;121.0293:[C7H5O2]+;149.0594:[C9H9O2]+ UHFFFAOYSA CGHSXCDHWMADRC 46.81959851265293 71.0487_41.0;91.0548_54.9;105.0691_42.0;107.0493_119.9;107.0862_50.9;121.0293_219.8;149.0594_94.9 7 18 1075 1075_CNP0135666 0.6057303327128799 0.429373864051236 InChI=1S/C15H22N2O4/c1-3-6-21-10-4-5-16-12(7-10)15(19)17-9-11(20-2)8-13(17)14(16)18/h3,10-13H,1,4-9H2,2H3 696.0;1113.0 2 71.0487:[C](=[C])[C]O[C];149.0234:[C]1[C][C]2C([N][C]C(N2[C]1)=O)=O 294.157957184 CNP0151778 C15H22N2O4 71.0487:[C4H6O]+H+;149.0234:[C7H6N2O2-H]+ UHFFFAOYSA BJGIOQMABSTTOK 45.19114642190587 71.0487_41.0;149.0234_999.0 2 18 1075 1075_CNP0151778 0.6050590862361438 0.4061885413772063 InChI=1S/C20H22O2/c1-14(2)7-6-8-15(3)11-12-16-13-19(21)17-9-4-5-10-18(17)20(16)22/h4-5,7,9-11,13H,6,8,12H2,1-3H3 1244.0;1772.0;1244.0;1044.0;796.0;1672.0;1044.0 2 91.0548:[C]([C]=C([C])[C])[C]=[C];102.9708:[C]1=[C]C([c][c]C1=O)=O;105.0691:[C]([C])C([C])=[C][C][C]=[C];107.0493:[C]([C]=[C][C])C(=[C])[C]=O;107.0862:[C]([C][C]C([C])=[C])=[C][C];121.0293:C1([C])=[C]C([c][c]C1=O)=O;149.0594:[C]([C]=C([C])[C])C(=[C][C]=O)[C]=O 294.161979944 CNP0140754 C20H22O2 91.0548:[C7H9-2H]+;102.9708:[C6HO2-2H]+;105.0691:[C8H11-2H]+;107.0493:[C7H7O]+;107.0862:[C8H12-H]+;121.0293:[C7H3O2+H]+H+;149.0594:[C9H9O2]+ UHFFFAOYSA WALCBDVYDNDULV 42.75091565910335 91.0548_54.9;102.9708_73.9;105.0691_42.0;107.0493_119.9;107.0862_50.9;121.0293_219.8;149.0594_94.9 7 18 1075 1075_CNP0140754 0.5847310324853393 0.3930920506968176 InChI=1S/C20H22O2/c1-5-6-15-8-10-18-17(11-15)14(3)20(22-18)16-9-7-13(2)19(12-16)21-4/h5-12,14,20H,1-4H3 1224.0;808.0;1156.0;696.0;2184.0;2132.0;808.0 2 71.0487:[c]([C])[c]O[C];91.0548:[c]1[c]c([C])[c][c][c]1;105.0691:[c]1[c][c][c]c([C][C])[c]1;107.0493:[c]1[c][c]c([c][c]1)O[C];107.0862:[C]([C])=[C][c][c][c][C][C];121.0293:[c]([c])c([c][c]O[C])[C][O];149.0594:[c]1[c]c([C])c([c]c1[C][O])O[C] 294.161979944 CNP0354654 C20H22O2 71.0487:[C4H6O]+H+;91.0548:[C7H5+H]+H+;105.0691:[C8H7+H]+H+;107.0493:[C7H6O]+H+;107.0862:[C8H10]+H+;121.0293:[C7H7O2-2H]+;149.0594:[C9H10O2-H]+ UHFFFAOYSA HGNPGFDIBNXRSE 41.37252382508164 71.0487_41.0;91.0548_54.9;105.0691_42.0;107.0493_119.9;107.0862_50.9;121.0293_219.8;149.0594_94.9 7 18 1075 1075_CNP0354654 0.5684707577752734 0.3752330605561781 InChI=1S/C15H22N2O4/c1-10(2)13(14(18)21-4)17-15(19)16-9-11-5-7-12(20-3)8-6-11/h5-8,10,13H,9H2,1-4H3,(H2,16,17,19) 1324.0;765.0;348.0;1729.0;765.0 2 71.0487:c([c])([c])O[C];91.0548:[c]1[c]c([c][c][c]1)[C];107.0493:[c]1[c][c][c][c]c1O[C];121.0293:[c][c]c([c])[C]N=C([N])[O];149.0594:[c]1[c]c([c][c][c]1)[C]N=C([N])[O] 294.157957184 CNP0312886 C15H22N2O4 71.0487:[C4H5O+H]+H+;91.0548:[C7H5+H]+H+;107.0493:[C7H7O]+;121.0293:[C6H7N2O-2H]+;149.0594:[C8H7N2O+H]+H+ UHFFFAOYSA SLXRWVYKRFVXFI 39.49288394486595 71.0487_41.0;91.0548_54.9;107.0493_119.9;121.0293_219.8;149.0594_94.9 5 18 1075 1075_CNP0312886 0.5583063772381197 0.3437208249693392 InChI=1S/C20H22O2/c1-12(15-2-4-17(21-15)13-10-19(13)6-7-19)16-3-5-18(22-16)14-11-20(14)8-9-20/h2-5,12-14H,6-11H2,1H3 1803.0;1455.0;1355.0;1044.0;1455.0;1803.0;1703.0 2 71.0487:[C]([C])c([c])o;91.0548:[C]1[C]C12[C][C]2[c][c];105.0691:[c]([c])[c][C]1[C]C21[C][C]2;107.0493:[c]1[c]c([C][C])oc1[C];107.0862:[c]([c])[c][C]1[C]C21[C][C]2;121.0293:[c]1[c]c([C]([C])[c]o)o[c]1;149.0594:[c]1[c]c([C]([C])c([c][c])o)o[c]1 294.161979944 CNP0318090 C20H22O2 71.0487:[C4H5O+H]+H+;91.0548:[C7H8-H]+;105.0691:[C8H9]+;107.0493:[C7H7O]+;107.0862:[C8H9+H]+H+;121.0293:[C7H6O2-H]+;149.0594:[C9H8O2]+H+ UHFFFAOYSA XWFQMXAWNXJJKT 36.17625437861808 71.0487_41.0;91.0548_54.9;105.0691_42.0;107.0493_119.9;107.0862_50.9;121.0293_219.8;149.0594_94.9 7 18 1075 1075_CNP0318090 0.523540987851277 0.2939469881059977 InChI=1S/C20H22O2/c1-4-5-11-18-15-16(2)13-14-19(18)17(3)10-8-6-7-9-12-20(21)22/h4-11,13-15H,1,12H2,2-3H3,(H,21,22) 1191.0;696.0;696.0;972.0;796.0;1572.0 2 71.0487:[C](=[C])[C][C][O];91.0548:[c]1[c]c([C])[c][c][c]1;105.0691:[C]([C]=[C][C]=[C][C])=[C][C];107.0493:[C]([C]=[C][C])=[C][C][C]=O;107.0862:[C]([C]=[C][C]=[C][C])=[C][C];149.0594:[C]([C]=[C][C]=[C][c])=[C][C]C(=O)[O] 294.161979944 CNP0350849 C20H22O2 71.0487:[C4H5O+H]+H+;91.0548:[C7H6]+H+;105.0691:[C8H9]+;107.0493:[C7H6O]+H+;107.0862:[C8H9+H]+H+;149.0594:[C9H8O2]+H+ UHFFFAOYSA UZABAGXNNGEDIF 30.937610534653423 71.0487_41.0;91.0548_54.9;105.0691_42.0;107.0493_119.9;107.0862_50.9;149.0594_94.9 6 18 1075 1075_CNP0350849 0.49847902890919954 0.2911738488671573 InChI=1S/C20H22O2/c1-13(2)9-11-17-18(12-10-14(3)4)20(22)16-8-6-5-7-15(16)19(17)21/h5-10H,11-12H2,1-4H3 1244.0;1244.0;1044.0;2020.0;1044.0 2 91.0548:[C]([C]=C([C])[C])[C]=[C];105.0691:[C]([C]=C([C])[C])[C]=[C][C];107.0862:[C]([C]=C([C])[C])[C]=[C][C];121.0293:[c]([c])c(c([c])[C]=O)[C]=O;149.0594:[C]([C]=C([C])[C])C(=[C][C]=O)[C]=O 294.161979944 CNP0351246 C20H22O2 91.0548:[C7H9-2H]+;105.0691:[C8H11-2H]+;107.0862:[C8H11]+;121.0293:[C7H3O2+H]+H+;149.0594:[C9H9O2]+ UHFFFAOYSA JDZYPJCOQZSKSE 30.64574055400687 91.0548_54.9;105.0691_42.0;107.0862_50.9;121.0293_219.8;149.0594_94.9 5 18 1075 1075_CNP0351246 0.4977313813637913 0.2845503396373108 InChI=1S/C15H22N2O4/c1-10(2)13(14(18)19)17-15(20)16-9-8-11-4-6-12(21-3)7-5-11/h4-7,10,13H,8-9H2,1-3H3,(H,18,19)(H2,16,17,20) 1324.0;808.0;765.0;348.0;1629.0 2 71.0487:c([c])([c])O[C];91.0548:[c]1[c]c([c][c][c]1)[C];105.0691:[c]1[c]c([c][c][c]1)[C][C];107.0493:[c]1[c][c][c][c]c1O[C];149.0594:[c][c]c([c][c])[C][C]N=C([N])[O] 294.157957184 CNP0197848 C15H22N2O4 71.0487:[C4H5O+H]+H+;91.0548:[C7H5+H]+H+;105.0691:[C8H7+H]+H+;107.0493:[C7H7O]+;149.0594:[C8H10N2O-H]+ UHFFFAOYSA ZWVDGVZGVCLMGO 29.94862319197498 71.0487_41.0;91.0548_54.9;105.0691_42.0;107.0493_119.9;149.0594_94.9 5 18 1075 1075_CNP0197848 0.4907332349029365 0.2675026797280241 InChI=1S/C15H22N2O4/c1-17(13(14(18)19)9-5-6-10-16)15(20)21-11-12-7-3-2-4-8-12/h2-4,7-8,13H,5-6,9-11,16H2,1H3,(H,18,19) 1784.0;360.0;360.0;1629.0 2 71.0487:[c]([c])[c][C][O];91.0548:[c]1[c][c][c]c([c]1)[C];107.0493:[c]1[c][c][c]c([c]1)[C][O];121.0293:[c]([c])c([c][c])[C]O[C]=O 294.157957184 CNP0246691 C15H22N2O4 71.0487:[C4H4O+2H]+H+;91.0548:[C7H7]+;107.0493:[C7H7O]+;121.0293:[C7H6O2-H]+ UHFFFAOYSA CXVINIOTAUQSJG 28.15437496307137 71.0487_41.0;91.0548_54.9;107.0493_119.9;121.0293_219.8 4 18 1075 1075_CNP0246691 0.48721075087380517 0.257972776034378 InChI=1S/C15H22N2O4/c1-16-13(14(18)19)9-5-6-10-17-15(20)21-11-12-7-3-2-4-8-12/h2-4,7-8,13,16H,5-6,9-11H2,1H3,(H,17,20)(H,18,19) 1784.0;360.0;360.0;2037.0 2 71.0487:[c]([c])[c][C][O];91.0548:[c]1[c][c][c]c([c]1)[C];107.0493:[c]1[c][c][c]c([c]1)[C][O];121.0293:[c]([c])c([c][c])[C]O[C][O] 294.157957184 CNP0041433 C15H22N2O4 71.0487:[C4H4O+2H]+H+;91.0548:[C7H7]+;107.0493:[C7H7O]+;121.0293:[C7H7O2-2H]+ UHFFFAOYSA BBDYEFFDBXIBKT 27.151362648481975 71.0487_41.0;91.0548_54.9;107.0493_119.9;121.0293_219.8 4 18 1075 1075_CNP0041433 0.48062929764625756 0.2567159923320936 InChI=1S/C15H22N2O4/c1-9(2)7-13(15(20)21)17-14(19)12(16)8-10-3-5-11(18)6-4-10/h3-6,9,12-13,18H,7-8,16H2,1-2H3,(H,17,19)(H,20,21) 808.0;348.0;918.0 2 91.0548:[c]1[c]c([c][c][c]1)[C];107.0493:[c]1[c]c([c][c]c1[O])[C];149.0594:[c]1[c]c([c][c]c1[O])[C][C][C][O] 294.157957184 CNP0356676 C15H22N2O4 91.0548:[C7H5+H]+H+;107.0493:[C7H7O]+;149.0594:[C9H9O2]+ UHFFFAOYSA AUEJLPRZGVVDNU 27.01908748907957 91.0548_54.9;107.0493_119.9;149.0594_94.9 3 18 1075 1075_CNP0356676 0.47788015334705375 0.2201318980628283 InChI=1S/C15H22N2O4/c1-3-4-5-8-12(18)16-14-10(2)13(19)11-7-6-9-17(11)15(20)21-14/h11H,3-9H2,1-2H3,(H,16,18) 961.0;1378.0;1158.0 2 71.0487:[C]([C])[C][C][O];149.0594:[C]1[C][C][N][C]1C(C([C])=[C][N])=O;150.0263:C=1([C])C([C]([C])[N]C(=O)O[C]1)=O 294.157957184 CNP0212336 C15H22N2O4 71.0487:[C4H7O]+;149.0594:[C8H10N2O-H]+;150.0263:[C7H6NO3-2H]+ UHFFFAOYSA HYEVDZKGOGYNFE 23.16865014471925 71.0487_41.0;149.0594_94.9;150.0263_109.9 3 18 1075 1075_CNP0212336 0.4477802722706767 0.218701981133532 InChI=1S/C20H22O2/c1-5-6-16-9-12-20(22-4)19(14-16)15(2)13-17-7-10-18(21-3)11-8-17/h5-12,14H,2,13H2,1,3-4H3 1324.0;808.0;1572.0;348.0;1772.0 2 71.0487:c([c])([c])O[C];91.0548:[c]1[c]c([c][c][c]1)[C];105.0691:[C]([C])=[C][c][c][c][C]=[C];107.0493:[c]1[c][c][c][c]c1O[C];107.0862:[C]([C])=[C][c][c][c][C]=[C] 294.161979944 CNP0162551 C20H22O2 71.0487:[C4H5O+H]+H+;91.0548:[C7H5+H]+H+;105.0691:[C8H8]+H+;107.0493:[C7H7O]+;107.0862:[C8H8+2H]+H+ UHFFFAOYSA QQNBBZAVHKOVPU 23.01815289574072 71.0487_41.0;91.0548_54.9;105.0691_42.0;107.0493_119.9;107.0862_50.9 5 18 1075 1075_CNP0162551 0.4368652573421344 0.218701981133532 InChI=1S/C20H22O2/c1-5-6-16-9-12-20(22-4)19(14-16)15(2)13-17-7-10-18(21-3)11-8-17/h5,7-12,14H,1-2,6,13H2,3-4H3 1324.0;808.0;1572.0;348.0;1772.0 2 71.0487:c([c])([c])O[C];91.0548:[c]1[c]c([c][c][c]1)[C];105.0691:[C](=[C])[C][c][c][c][C]=[C];107.0493:[c]1[c][c][c][c]c1O[C];107.0862:[C](=[C])[C][c][c][c][C]=[C] 294.161979944 CNP0192363 C20H22O2 71.0487:[C4H5O+H]+H+;91.0548:[C7H5+H]+H+;105.0691:[C8H8]+H+;107.0493:[C7H7O]+;107.0862:[C8H8+2H]+H+ UHFFFAOYSA VOARRGWJRSNIEP 23.01815289574072 71.0487_41.0;91.0548_54.9;105.0691_42.0;107.0493_119.9;107.0862_50.9 5 18 1075 1075_CNP0192363 0.43674075852076466 0.2139902765832338 InChI=1S/C20H22O2/c1-21-19-13-9-17(10-14-19)7-5-3-4-6-8-18-11-15-20(22-2)16-12-18/h5-16H,3-4H2,1-2H3 1324.0;1172.0;1572.0;348.0;1672.0 2 71.0487:c([c])([c])O[C];91.0548:[c]1[c]c([C])[c][c][c]1;105.0691:[C]([C])=[C]c([c][c])[c][c];107.0493:[c]1[c][c][c][c]c1O[C];107.0862:[C]([C])[C]=[C]c([c])[c][c] 294.161979944 CNP0327131 C20H22O2 71.0487:[C4H5O+H]+H+;91.0548:[C7H4+2H]+H+;105.0691:[C8H8]+H+;107.0493:[C7H7O]+;107.0862:[C8H9+H]+H+ UHFFFAOYSA FWOYMKXDIXNXIC 22.52225096025664 71.0487_41.0;91.0548_54.9;105.0691_42.0;107.0493_119.9;107.0862_50.9 5 18 1075 1075_CNP0327131 0.4362456356947479 0.1991311689622475 InChI=1S/C15H22N2O4/c1-19-10-4-2-9(3-5-10)6-7-17-13-14(18)12(16)11-8-20-15(13)21-11/h2-5,11-15,17-18H,6-8,16H2,1H3 1324.0;808.0;765.0;348.0 2 71.0487:c([c])([c])O[C];91.0548:[c]1[c]c([c][c][c]1)[C];105.0691:[c]1[c]c([c][c][c]1)[C][C];107.0493:[c]1[c][c][c][c]c1O[C] 294.157957184 CNP0163445 C15H22N2O4 71.0487:[C4H5O+H]+H+;91.0548:[C7H5+H]+H+;105.0691:[C8H7+H]+H+;107.0493:[C7H7O]+ UHFFFAOYSA GRABZCAKEMPKJZ 20.95834555189504 71.0487_41.0;91.0548_54.9;105.0691_42.0;107.0493_119.9 4 18 1075 1075_CNP0163445 0.4371255607848255 0.1918071022957488 InChI=1S/C15H22N2O4/c1-10(18)16-8-14-15(19)13(9-21-14)17-7-11-3-5-12(20-2)6-4-11/h3-6,13-15,17,19H,7-9H2,1-2H3,(H,16,18) 1324.0;765.0;1256.0;348.0 2 71.0487:c([c])([c])O[C];91.0548:[c]1[c]c([c][c][c]1)[C];105.0691:[C]([C][O])([C][O])[N][C];107.0493:[c]1[c][c][c][c]c1O[C] 294.157957184 CNP0065084 C15H22N2O4 71.0487:[C4H5O+H]+H+;91.0548:[C7H5+H]+H+;105.0691:[C4H8NO2+2H]+H+;107.0493:[C7H7O]+ UHFFFAOYSA WEQPQWFUTYZHEX 20.187495258384743 71.0487_41.0;91.0548_54.9;105.0691_42.0;107.0493_119.9 4 18 1075 1075_CNP0065084 0.4259243199863633 0.1835692023336685 InChI=1S/C20H22O2/c1-4-5-15-10-17(22-3)11-19-13(2)18(12-20(15)19)14-6-8-16(21)9-7-14/h4,6-11,13,18,21H,1,5,12H2,2-3H3 1324.0;1256.0;1256.0;696.0;1920.0 2 71.0487:c([c])([c])O[C];91.0548:[c]1[c]c([c][c][c]1)[C];105.0691:[c]1[c]c([c][c][c]1)[C][C];107.0493:[c]1[c]c([c][c]c1[O])[C];107.0862:[c][c]c([c])[C]([C])[C][C] 294.161979944 CNP0400680 C20H22O2 71.0487:[C4H5O+H]+H+;91.0548:[C7H4+2H]+H+;105.0691:[C8H6+2H]+H+;107.0493:[C7H6O]+H+;107.0862:[C8H10]+H+ UHFFFAOYSA YMEASLBAXFADQG 19.32046497414052 71.0487_41.0;91.0548_54.9;105.0691_42.0;107.0493_119.9;107.0862_50.9 5 18 1075 1075_CNP0400680 0.42182259188340426 0.1819398333105197 InChI=1S/C20H22O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,8,10,12,17-18,22H,4-7,9,11H2,2H3 1060.0;1392.0;1056.0;960.0;1256.0 2 71.0487:[C][C]C([C])=O;91.0548:[C]1[C]C(=[C])[C]=[C][C]1;105.0691:C(#[C])[C]1[C][C][C][C]1[C];107.0493:[C]1[C]C([C]=C([C])[C]1)=O;107.0862:C(#[C])[C]1[C][C][C][C]1[C] 294.161979944 CNP0284252 C20H22O2 71.0487:[C4H5O+H]+H+;91.0548:[C7H6]+H+;105.0691:[C8H8]+H+;107.0493:[C7H7O]+;107.0862:[C8H8+2H]+H+ UHFFFAOYSA GVDMJXQHPUYPHP 19.14897560260381 71.0487_41.0;91.0548_54.9;105.0691_42.0;107.0493_119.9;107.0862_50.9 5 18 1075 1075_CNP0284252 0.5094410509700905 0.18088452829741 InChI=1S/C20H22O2/c1-5-7-15-9-11-20(22-4)18(13-15)16-10-12-19(21-3)17(14-16)8-6-2/h5-6,9-14H,1-2,7-8H2,3-4H3 1324.0;1324.0;1572.0;696.0;1772.0 2 71.0487:[c]([c])[c]O[C];91.0548:[C](=[C])[C]c([c][c])[c];105.0691:[C](=[C])[C]c([c][c])[c][c];107.0493:[c]1[c][c][c][c]c1O[C];107.0862:[C](=[C])[C]c([c][c])[c][c] 294.161979944 CNP0136742 C20H22O2 71.0487:[C4H5O+H]+H+;91.0548:[C7H8-H]+;105.0691:[C8H8]+H+;107.0493:[C7H6O]+H+;107.0862:[C8H8+2H]+H+ UHFFFAOYSA GDCJELDNRAWYTE 19.03790586278024 71.0487_41.0;91.0548_54.9;105.0691_42.0;107.0493_119.9;107.0862_50.9 5 18 1075 1075_CNP0136742 0.408552171015887 0.1581329098884338 InChI=1S/C15H22N2O4/c16-4-3-11-8-17-15-2-1-13(7-14(11)15)21-10-12(19)9-20-6-5-18/h1-2,7-8,12,17-19H,3-6,9-10,16H2 1772.0;1324.0;1584.0 2 71.0487:[c][c][c]O[C];107.0493:[C]([C]c1[c]n[c][c]1)[N];149.0594:[C]([C]c1[c]n[c]c1[c][c][O])[N] 294.157957184 CNP0365066 C15H22N2O4 71.0487:[C4H4O+2H]+H+;107.0493:[C6H8N2-H]+;149.0594:[C8H9N2O]+ UHFFFAOYSA LXOPUQTWMGOMKY 16.643322016538768 71.0487_41.0;107.0493_119.9;149.0594_94.9 3 18 1075 1075_CNP0365066 0.3978998931829949 0.1552523718913038 InChI=1S/C15H22N2O4/c1-11-7-13(18)14(20-2)9-17(11)10-15(19)16-8-12-3-5-21-6-4-12/h7,9,12H,3-6,8,10H2,1-2H3,(H,16,19) 796.0;1453.0;1856.0 2 71.0487:[C]([C])O[C][C];107.0493:[c]([C])[c][c]c([c])O[C];149.0594:c([C])([c])n([c])[C]C(=N[C][C])[O] 294.157957184 CNP0296257 C15H22N2O4 71.0487:[C4H8O-H]+;107.0493:[C7H8O-H]+;149.0594:[C8H11N2O-2H]+ UHFFFAOYSA PFYHYODKHMJGIA 16.340148429832908 71.0487_41.0;107.0493_119.9;149.0594_94.9 3 18 1075 1075_CNP0296257 0.3935762573986654 0.1249110344891634 InChI=1S/C15H22N2O4/c1-3-4-5-6-10-17(16-12(2)18)14(19)8-7-13-9-11-21-15(13)20/h6,9-10H,3-5,7-8,11H2,1-2H3,(H,16,18) 1156.0;1225.0 2 71.0487:[C]([C]=[C][C])[O];121.0293:[C]([C]C(=[C][C])[C]=O)[C]=O 294.157957184 CNP0119530 C15H22N2O4 71.0487:[C4H5O+H]+H+;121.0293:[C7H7O2-2H]+ UHFFFAOYSA NMCVRQIONBYWQT 13.14675466282673 71.0487_41.0;121.0293_219.8 2 18 1075 1075_CNP0119530 0.40382773454546905 0.0891912642903088 InChI=1S/C15H22N2O4/c1-9(2)12(15(20)21)17-14(19)13(18)11(16)8-10-6-4-3-5-7-10/h3-7,9,11-13,18H,8,16H2,1-2H3,(H,17,19)(H,20,21) 348.0;853.0 2 91.0548:[c]1[c][c][c]c([c]1)[C];105.0691:[C]([C][N])(C(=[N])[O])[O] 294.157957184 CNP0262310 C15H22N2O4 91.0548:[C7H7]+;105.0691:[C3H6N2O2+2H]+H+ UHFFFAOYSA IOLCPXVWFDHENH 9.387286515457967 91.0548_54.9;105.0691_42.0 2 18 1075 1075_CNP0262310 0.35331667733723615 0.0821053858257057 InChI=1S/C20H22O2/c1-15(21)18-12-13-20(14-19(18)22,16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,18-19,22H,12-14H2,1H3 696.0;1144.0;1144.0 2 71.0487:C([C])([C][C])=O;91.0548:[c]1[c][c][c]c([c]1)[C];105.0691:[c]1[c][c][c]c([c]1)[C][C] 294.161979944 CNP0069558 C20H22O2 71.0487:[C4H6O]+H+;91.0548:[C7H5+H]+H+;105.0691:[C8H7+H]+H+ UHFFFAOYSA CLVLAVFCIQZXKQ 8.641505279030643 71.0487_41.0;91.0548_54.9;105.0691_42.0 3 18 1075 1075_CNP0069558 0.3868095490885434 0.0689714165475161 InChI=1S/C15H22N2O4/c1-10-4-3-5-14(17-10)21-9-15(8-16-11(2)18)6-12(19)13(20)7-15/h3-5,12-13,19-20H,6-9H2,1-2H3,(H,16,18) 1056.0;1674.0 2 71.0487:[C]([C])[C]([C])[O];107.0493:[c]([c][c][c]O[C])[c][C] 294.157957184 CNP0012550 C15H22N2O4 71.0487:[C4H6O]+H+;107.0493:[C7H8O-H]+ UHFFFAOYSA GIZSUGLIOIFUKT 7.259168862111116 71.0487_41.0;107.0493_119.9 2 18 1075 1075_CNP0012550 0.3317668831113429 0.0572992934160135 InChI=1S/C17H25ClNO/c18-16-8-6-14(7-9-16)12-19-10-2-1-5-17(19)15(13-20)4-3-11-19/h6-9,15,17,20H,1-5,10-13H2/q+1 796.0;643.0 2 71.0487:[C]([C])[C][C][O];91.0548:[c]1[c]c([c][c][c]1)[C] 294.16191852009 CNP0386871 C17H25ClNO+ 71.0487:[C4H8O-H]+;91.0548:[C7H6]+H+ UHFFFAOYSA IJDFDCJKZVZTEL 6.030690210631512 71.0487_41.0;91.0548_54.9 2 18 1075 1075_CNP0386871 0.3282272416746393 0.0204638115011715 InChI=1S/C15H22N2O4/c18-12-5-2-8-16-9-3-7-15(21,14(16)20)10-17-11(12)4-1-6-13(17)19/h11,21H,1-10H2 653.0 2 71.0487:[C][C][C][C]=O 294.157957184 CNP0209251 C15H22N2O4 71.0487:[C4H6O]+H+ UHFFFAOYSA ADJVGFOQJKJKES 2.1537945816594277 71.0487_41.0 1 18 1075 1075_CNP0209251 0.3038105162448453 1.0 InChI=1S/C28H46O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-27(31)25(29)23(2)26(30)28(24)32/h6-7,29,32H,3-5,8-22H2,1-2H3 348.0;696.0;612.0;1144.0;448.0;796.0;1508.0;796.0;448.0;1144.0;448.0;708.0;708.0;808.0;1144.0;348.0;348.0;1244.0 2 57.0703:[C]([C])[C][C];69.0702:[C]([C])[C][C]=[C];71.0854:[C]([C])[C][C][C];85.064:[C]([C])[C][C]=[C][O];85.1009:[C]([C])[C][C][C]=[C];86.1043:[C]([C])[C][C][C][C];94.0355:[C]([C])[C][C][C][C]=O;95.0851:[C]([C])[C][C]=[C][C][C];99.1179:[C]([C])[C][C][C]=[C][C];141.0909:[C]([C])[C][C][C][C]=C([C]=O)[O];141.1637:[C]([C])[C][C][C]=[C][C][C][C][C];149.0231:C1([C])=[C]C(C([C])=C(C1=O)[O])=O;150.0264:C1([C])=[C]C(C([C])=C(C1=O)[O])=O;151.0276:C1([C])=[C]C(C([C])=C(C1=O)[O])=O;155.1046:[C]([C])[C][C][C][C][C]=C([C]=O)[O];167.0333:C1([C])=C(C(C([C])=C(C1=O)[O])=O)[O];168.0378:C1([C])=C(C(C([C])=C(C1=O)[O])=O)[O];179.0951:[C]([C])[C][C][C][C][C][C][C]=C([C]=O)[O] 446.339609952 CNP0301117 C28H46O4 57.0703:[C4H9]+;69.0702:[C5H8]+H+;71.0854:[C5H10]+H+;85.064:[C5H7O+H]+H+;85.1009:[C6H11+H]+H+;86.1043:[C6H12+H]+H+;94.0355:[C6H8O-2H]+;95.0851:[C7H12-H]+;99.1179:[C7H13+H]+H+;141.0909:[C8H11O2+H]+H+;141.1637:[C10H19+H]+H+;149.0231:[C8H5O3]+;150.0264:[C8H5O3]+H+;151.0276:[C8H5O3+H]+H+;155.1046:[C9H13O2+H]+H+;167.0333:[C8H7O4]+;168.0378:[C8H7O4]+H+;179.0951:[C11H17O2-2H]+ UHFFFAOYSA UTDDXZOYFWRGBB 68.57240258070051 57.0703_10.6;69.0702_7.8;71.0854_24.3;85.064_6.7;85.1009_51.4;86.1043_6.4;94.0355_6.1;95.0851_11.3;99.1179_11.8;141.0909_9.4;141.1637_38.5;149.0231_999.0;150.0264_85.6;151.0276_10.8;155.1046_7.4;167.0333_199.8;168.0378_32.8;179.0951_6.0 18 32 1844 1844_CNP0301117 0.7040588935209321 0.9335201154787252 InChI=1S/C28H46O4/c1-23(2)17-11-7-5-9-15-21-31-27(29)25-19-13-14-20-26(25)28(30)32-22-16-10-6-8-12-18-24(3)4/h13-14,19-20,23-24H,5-12,15-18,21-22H2,1-4H3 348.0;796.0;348.0;808.0;348.0;348.0;1584.0;1684.0;348.0;708.0;796.0;360.0;720.0;820.0;920.0;1572.0;920.0;896.0;896.0 2 57.0703:[C]([C])([C])[C];69.0702:[C]([C])[C][C][C];71.0854:[C]([C])[C]([C])[C];85.064:[C][C][C][C][C][O];85.1009:[C]([C])[C][C]([C])[C];86.1043:[C]([C])[C][C]([C])[C];93.0344:[c]([c][c])[c][c][C]=O;94.0355:[c]([c][c])[c][c][C]=O;99.1179:[C]([C])[C][C][C]([C])[C];121.0281:[c]1[c][c][c]c([c]1)C(=O)[O];141.0909:[C]([C][C][C][C]O[C]=O)[C][C];141.1637:[C]([C][C][C][C])[C][C][C]([C])[C];149.0231:[c]1[c][c]c(c([c]1)[C]=O)C(=O)[O];150.0264:[c]1[c][c]c(c([c]1)[C]=O)C(=O)[O];151.0276:[c]1[c][c]c(c([c]1)[C]=O)C(=O)[O];155.1046:[C]([C][C][C][C]OC([c])=O)[C][C];167.0333:[c]1[c][c]c(c([c]1)C(=O)[O])C(=O)[O];179.0951:[C]([C])[C][C]OC(c1[c][c][c][c][c]1)=O;302.1456:[C]([C][C][C][C]OC(c1[c][c][c][c]c1C(=O)O[C][C][C][C])=O)[C] 446.33960995199993 CNP0323291 C28H46O4 57.0703:[C4H9]+;69.0702:[C5H10-H]+;71.0854:[C5H11]+;85.064:[C5H10O-H]+;85.1009:[C6H13]+;86.1043:[C6H13]+H+;93.0344:[C6H4O]+H+;94.0355:[C6H4O+H]+H+;99.1179:[C7H15]+;121.0281:[C7H4O2]+H+;141.0909:[C8H14O2-H]+;141.1637:[C10H21]+;149.0231:[C8H4O3]+H+;150.0264:[C8H4O3+H]+H+;151.0276:[C8H4O3+2H]+H+;155.1046:[C9H14O2]+H+;167.0333:[C8H4O4+2H]+H+;179.0951:[C11H12O2+2H]+H+;302.1456:[C18H24O4-2H]+ UHFFFAOYSA ZVFDTKUVRCTHQE 64.01371717578918 57.0703_10.6;69.0702_7.8;71.0854_24.3;85.064_6.7;85.1009_51.4;86.1043_6.4;93.0344_6.0;94.0355_6.1;99.1179_11.8;121.0281_27.1;141.0909_9.4;141.1637_38.5;149.0231_999.0;150.0264_85.6;151.0276_10.8;155.1046_7.4;167.0333_199.8;179.0951_6.0;302.1456_8.1 19 32 1844 1844_CNP0323291 1.0 0.9237924116770492 InChI=1S/C24H42N6O2/c1-2-3-4-5-6-7-8-9-10-14-19-21(20-15-13-17-30(20)24(27)29-19)22(31)32-18-12-11-16-28-23(25)26/h27H,2-18H2,1H3,(H4,25,26,28) 348.0;796.0;348.0;448.0;348.0;348.0;1201.0;2021.0;1409.0;348.0;1191.0;348.0;1213.0;1201.0;1058.0;753.0;348.0 2 57.0703:[C]([C])[C][C];69.0702:[C]([C])[C][C][C];71.0854:[C]([C])[C][C][C];85.064:[C]([C])[N]C(=[N])[N];85.1009:[C]([C])[C][C][C][C];86.1043:[C]([C])[C][C][C][C];93.0344:[C]([C])[C][c]nc=[N];94.0355:[c]([C])n([C])c(=[N])[n];95.0851:[C]([C])[C][C][C][C][c];99.1179:[C]([C])[C][C][C][C][C];141.0909:[C]([C][C][N]C(=[N])[N])[C]O[C];141.1637:[C]([C])[C][C][C][C][C][C][C][C];149.0231:[C]1[C][C]n(c1[c]C(=O)[O])c=[N];155.1046:[C]1[C][C]nc1[c]C(=O)O[C][C];179.0951:[C]([C][C])[C]OC([c]c1[C][C][C]n1)=O;301.141:[C]([C][C][N][C]=[N])[C]OC(c1c([C][C])nc(=[N])n2[C][C][C]c12)=O;432.3057:[C]([C])[C][C][C][C][C][C][C][C]c1c(c2[C][C][C]n2c(=[N])n1)C(=O)O[C][C][C][C][N]C(=[N])[N] 446.336924584 CNP0079753 C24H42N6O2 57.0703:[C4H9]+;69.0702:[C5H10-H]+;71.0854:[C5H11]+;85.064:[C3H8N3-H]+;85.1009:[C6H13]+;86.1043:[C6H13]+H+;93.0344:[C5H7N2-2H]+;94.0355:[C4H5N3-H]+;95.0851:[C7H12-H]+;99.1179:[C7H15]+;141.0909:[C6H12N3O-H]+;141.1637:[C10H21]+;149.0231:[C7H7N2O2-2H]+;155.1046:[C8H10NO2+2H]+H+;179.0951:[C10H14NO2-H]+;301.141:[C15H20N5O2-H]+;432.3057:[C23H39N6O2]+H+ UHFFFAOYSA KRUORMCKORWKOO 63.34666515451483 57.0703_10.6;69.0702_7.8;71.0854_24.3;85.064_6.7;85.1009_51.4;86.1043_6.4;93.0344_6.0;94.0355_6.1;95.0851_11.3;99.1179_11.8;141.0909_9.4;141.1637_38.5;149.0231_999.0;155.1046_7.4;179.0951_6.0;301.141_20.0;432.3057_13.8 17 32 1844 1844_CNP0079753 0.6268809558165739 0.896600813570387 InChI=1S/C28H46O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-20-24(29)25-27(31)21(2)26(30)22(3)28(25)32-23/h23,30-31H,4-20H2,1-3H3 348.0;796.0;348.0;1056.0;348.0;348.0;1684.0;1584.0;1256.0;348.0;1056.0;1056.0;348.0;1056.0;1056.0;808.0;1056.0;1156.0;1256.0;1572.0;896.0 2 57.0703:[C]([C])[C][C];69.0702:[C]([C])[C][C][C];71.0854:[C]([C])[C][C][C];85.064:[C]([C])[C][C][C][O];85.1009:[C]([C])[C][C][C][C];86.1043:[C]([C])[C][C][C][C];93.0344:c([C])([c][c][C])[c][O];94.0355:c([C])([c][c][C])[c][O];95.0851:[C]([C])[C][C][C][C][C];99.1179:[C]([C])[C][C][C][C][C];121.0281:c1([C])c([c]c([c][c]1)[O])[O];141.0909:[C]([C])[C][C][C][C]([C][C]=O)[O];141.1637:[C]([C])[C][C][C][C][C][C][C][C];149.0231:c1([C])c([c]c(c([C]=O)[c]1)[O])[O];150.0264:c1([C])c([c]c(c([C]=O)[c]1)[O])[O];151.0276:c1([C])c(c([C])c([c]c1[O])[O])[O];155.1046:[C]([C])[C][C][C][C][C]([C][C]=O)[O];167.0333:c1([C])c([c]c(c([C]=O)c1[O])[O])[O];168.0378:c1([C])c([c]c(c([C]=O)c1[O])[O])[O];179.0951:[C]([C])[C][C][C][C][C]1[C]C([c][c]O1)=O;302.1456:[C]([C])[C][C][C][C][C][C][C]1[C]C(c2c([c]c(c([C])c2O1)[O])[O])=O 446.339609952 CNP0087661 C28H46O4 57.0703:[C4H9]+;69.0702:[C5H10-H]+;71.0854:[C5H11]+;85.064:[C5H9O]+;85.1009:[C6H13]+;86.1043:[C6H13]+H+;93.0344:[C6H6O-H]+;94.0355:[C6H6O]+;95.0851:[C7H13-2H]+;99.1179:[C7H15]+;121.0281:[C7H5O2]+;141.0909:[C8H13O2]+;141.1637:[C10H21]+;149.0231:[C8H5O3]+;150.0264:[C8H5O3]+H+;151.0276:[C8H8O3-H]+;155.1046:[C9H15O2]+;167.0333:[C8H5O4+H]+H+;168.0378:[C8H5O4+2H]+H+;179.0951:[C11H15O2]+;302.1456:[C18H24O4-2H]+ UHFFFAOYSA BHWYIGCAPQMCPS 61.48207194233218 57.0703_10.6;69.0702_7.8;71.0854_24.3;85.064_6.7;85.1009_51.4;86.1043_6.4;93.0344_6.0;94.0355_6.1;95.0851_11.3;99.1179_11.8;121.0281_27.1;141.0909_9.4;141.1637_38.5;149.0231_999.0;150.0264_85.6;151.0276_10.8;155.1046_7.4;167.0333_199.8;168.0378_32.8;179.0951_6.0;302.1456_8.1 21 32 1844 1844_CNP0087661 0.6423773907946918 0.7992282945121919 InChI=1S/C28H46O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-32-28(30)22-20-25-19-21-26(29)27(24-25)31-2/h19-22,24,29H,3-18,23H2,1-2H3 348.0;796.0;348.0;808.0;348.0;348.0;808.0;908.0;348.0;972.0;696.0;348.0;1684.0;1584.0;1572.0;696.0;1584.0;1584.0;1572.0;908.0 2 57.0703:[C]([C])[C][C];69.0702:[C]([C])[C][C][C];71.0854:[C]([C])[C][C][C];85.064:[C]([C])[C][C][C][O];85.1009:[C]([C])[C][C][C][C];86.1043:[C]([C])[C][C][C][C];93.0344:[c]1[c][c][c][c]c1[O];94.0355:[c]1[c][c][c][c]c1[O];99.1179:[C]([C])[C][C][C][C][C];121.0281:[c]1[c]c([C])[c]c(c1[O])[O];141.0909:[C]([C])[C][C][C]OC([C]=[C])=O;141.1637:[C]([C])[C][C][C][C][C][C][C][C];149.0231:[c]([c]c([C]=[C]C(=O)[O])[c])[c][O];150.0264:[c]([c]c([C]=[C]C(=O)[O])[c])[c][O];151.0276:[c]([c][c][C]=[C]C(=O)O[C])[c][O];155.1046:[C]([C])[C][C][C][C]OC([C]=[C])=O;167.0333:[C](=[C][c][c]c([c][O])O[C])C(=O)[O];168.0378:[C](=[C][c][c]c([c][O])O[C])C(=O)[O];179.0951:[C]([C])[C][C][C][C]OC([C]=[C][c][c])=O;302.1456:[C]([C])[C][C][C][C][C][C][C]OC([C]=[C]c1[c][c]c(c([c]1)[O])[O])=O 446.33960995199993 CNP0369552 C28H46O4 57.0703:[C4H9]+;69.0702:[C5H10-H]+;71.0854:[C5H11]+;85.064:[C5H10O-H]+;85.1009:[C6H13]+;86.1043:[C6H13]+H+;93.0344:[C6H3O+H]+H+;94.0355:[C6H3O+2H]+H+;99.1179:[C7H15]+;121.0281:[C7H5O2]+;141.0909:[C8H12O2]+H+;141.1637:[C10H21]+;149.0231:[C8H6O3-H]+;150.0264:[C8H6O3]+;151.0276:[C8H7O3]+;155.1046:[C9H14O2]+H+;167.0333:[C8H7O4]+;168.0378:[C8H7O4]+H+;179.0951:[C11H15O2]+;302.1456:[C18H24O4-2H]+ UHFFFAOYSA SESLBPIXVOYQJJ 54.8050043651767 57.0703_10.6;69.0702_7.8;71.0854_24.3;85.064_6.7;85.1009_51.4;86.1043_6.4;93.0344_6.0;94.0355_6.1;99.1179_11.8;121.0281_27.1;141.0909_9.4;141.1637_38.5;149.0231_999.0;150.0264_85.6;151.0276_10.8;155.1046_7.4;167.0333_199.8;168.0378_32.8;179.0951_6.0;302.1456_8.1 20 32 1844 1844_CNP0369552 0.617720223962152 0.7992282945121919 InChI=1S/C28H46O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-32-28(30)22-20-25-19-21-27(31-2)26(29)24-25/h19-22,24,29H,3-18,23H2,1-2H3 348.0;796.0;348.0;808.0;348.0;348.0;808.0;908.0;348.0;972.0;696.0;348.0;1684.0;1584.0;1572.0;696.0;1584.0;1584.0;1572.0;908.0 2 57.0703:[C]([C])[C][C];69.0702:[C]([C])[C][C][C];71.0854:[C]([C])[C][C][C];85.064:[C]([C])[C][C][C][O];85.1009:[C]([C])[C][C][C][C];86.1043:[C]([C])[C][C][C][C];93.0344:[c]1[c][c][c]c([c]1)[O];94.0355:[c]1[c][c][c]c([c]1)[O];99.1179:[C]([C])[C][C][C][C][C];121.0281:[c]1[c]c([C])[c]c(c1[O])[O];141.0909:[C]([C])[C][C][C]OC([C]=[C])=O;141.1637:[C]([C])[C][C][C][C][C][C][C][C];149.0231:[c][c]c([C]=[C]C(=O)[O])[c][c][O];150.0264:[c][c]c([C]=[C]C(=O)[O])[c][c][O];151.0276:[C](=[C]c([c])[c][c][O])C(=O)O[C];155.1046:[C]([C])[C][C][C][C]OC([C]=[C])=O;167.0333:[C](=[C][c][c]c([c]O[C])[O])C(=O)[O];168.0378:[C](=[C][c][c]c([c]O[C])[O])C(=O)[O];179.0951:[C]([C])[C][C][C][C]OC([C]=[C][c][c])=O;302.1456:[C]([C])[C][C][C][C][C][C][C]OC([C]=[C]c1[c][c]c(c([c]1)[O])[O])=O 446.33960995199993 CNP0377069 C28H46O4 57.0703:[C4H9]+;69.0702:[C5H10-H]+;71.0854:[C5H11]+;85.064:[C5H10O-H]+;85.1009:[C6H13]+;86.1043:[C6H13]+H+;93.0344:[C6H3O+H]+H+;94.0355:[C6H3O+2H]+H+;99.1179:[C7H15]+;121.0281:[C7H5O2]+;141.0909:[C8H12O2]+H+;141.1637:[C10H21]+;149.0231:[C8H6O3-H]+;150.0264:[C8H6O3]+;151.0276:[C8H7O3]+;155.1046:[C9H14O2]+H+;167.0333:[C8H7O4]+;168.0378:[C8H7O4]+H+;179.0951:[C11H15O2]+;302.1456:[C18H24O4-2H]+ UHFFFAOYSA TYMRNQNDCQGMLC 54.8050043651767 57.0703_10.6;69.0702_7.8;71.0854_24.3;85.064_6.7;85.1009_51.4;86.1043_6.4;93.0344_6.0;94.0355_6.1;99.1179_11.8;121.0281_27.1;141.0909_9.4;141.1637_38.5;149.0231_999.0;150.0264_85.6;151.0276_10.8;155.1046_7.4;167.0333_199.8;168.0378_32.8;179.0951_6.0;302.1456_8.1 20 32 1844 1844_CNP0377069 0.6176030326203854 0.7992282945121919 InChI=1S/C28H46O4/c1-24(2)17-15-13-11-9-7-5-4-6-8-10-12-14-16-22-32-28(30)21-19-25-18-20-26(29)27(23-25)31-3/h18-21,23-24,29H,4-17,22H2,1-3H3 348.0;796.0;348.0;808.0;348.0;348.0;808.0;908.0;348.0;972.0;696.0;348.0;1684.0;1584.0;1572.0;696.0;1584.0;1584.0;1572.0;908.0 2 57.0703:[C]([C])([C])[C];69.0702:[C]([C])[C][C][C];71.0854:[C]([C])[C]([C])[C];85.064:[C]([C])[C][C][C][O];85.1009:[C]([C])[C][C]([C])[C];86.1043:[C]([C])[C][C]([C])[C];93.0344:[c]1[c][c][c][c]c1[O];94.0355:[c]1[c][c][c][c]c1[O];99.1179:[C]([C])[C][C][C]([C])[C];121.0281:[c]1[c]c([C])[c]c(c1[O])[O];141.0909:[C]([C])[C][C][C]OC([C]=[C])=O;141.1637:[C]([C])[C][C][C][C][C][C]([C])[C];149.0231:[c]([c]c([C]=[C]C(=O)[O])[c])[c][O];150.0264:[c]([c]c([C]=[C]C(=O)[O])[c])[c][O];151.0276:[c]([c][c][C]=[C]C(=O)O[C])[c][O];155.1046:[C]([C])[C][C][C][C]OC([C]=[C])=O;167.0333:[C](=[C][c][c]c([c][O])O[C])C(=O)[O];168.0378:[C](=[C][c][c]c([c][O])O[C])C(=O)[O];179.0951:[C]([C])[C][C][C][C]OC([C]=[C][c][c])=O;302.1456:[C][C][C][C][C][C][C][C][C]OC([C]=[C]c1[c][c]c(c([c]1)[O])[O])=O 446.33960995199993 CNP0425281 C28H46O4 57.0703:[C4H9]+;69.0702:[C5H10-H]+;71.0854:[C5H11]+;85.064:[C5H10O-H]+;85.1009:[C6H13]+;86.1043:[C6H13]+H+;93.0344:[C6H3O+H]+H+;94.0355:[C6H3O+2H]+H+;99.1179:[C7H15]+;121.0281:[C7H5O2]+;141.0909:[C8H12O2]+H+;141.1637:[C10H21]+;149.0231:[C8H6O3-H]+;150.0264:[C8H6O3]+;151.0276:[C8H7O3]+;155.1046:[C9H14O2]+H+;167.0333:[C8H7O4]+;168.0378:[C8H7O4]+H+;179.0951:[C11H15O2]+;302.1456:[C18H24O4-2H]+ UHFFFAOYSA MWSZIMKFELTDLK 54.8050043651767 57.0703_10.6;69.0702_7.8;71.0854_24.3;85.064_6.7;85.1009_51.4;86.1043_6.4;93.0344_6.0;94.0355_6.1;99.1179_11.8;121.0281_27.1;141.0909_9.4;141.1637_38.5;149.0231_999.0;150.0264_85.6;151.0276_10.8;155.1046_7.4;167.0333_199.8;168.0378_32.8;179.0951_6.0;302.1456_8.1 20 32 1844 1844_CNP0425281 0.617720223962152 0.7349467097242198 InChI=1S/C28H46O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-32-28(31)22-20-25-19-21-26(29)27(30)24-25/h19-22,24,29-30H,2-18,23H2,1H3 348.0;796.0;348.0;808.0;348.0;348.0;808.0;908.0;348.0;712.0;696.0;348.0;1684.0;1584.0;1572.0;696.0;1572.0;1572.0;1572.0 2 57.0703:[C]([C])[C][C];69.0702:[C]([C])[C][C][C];71.0854:[C]([C])[C][C][C];85.064:[C]([C])[C][C][C][O];85.1009:[C]([C])[C][C][C][C];86.1043:[C]([C])[C][C][C][C];93.0344:[c]1[c][c][c]c([c]1)[O];94.0355:[c]1[c][c][c]c([c]1)[O];99.1179:[C]([C])[C][C][C][C][C];121.0281:[c]1[c]c([C])[c]c(c1[O])[O];141.0909:[C]([C])[C][C][C]OC([C]=[C])=O;141.1637:[C]([C])[C][C][C][C][C][C][C][C];149.0231:[C](=[C][c][c]c(c([c])[O])[O])[C]=O;150.0264:[C](=[C][c][c]c(c([c])[O])[O])[C]=O;151.0276:[c]([c][c][C]=[C]C(=O)O[C])[c][O];155.1046:[C]([C])[C][C][C][C]OC([C]=[C])=O;167.0333:[C](=[C][c][c]c([c][O])[O])C(=O)O[C];168.0378:[C](=[C][c][c]c([c][O])[O])C(=O)O[C];179.0951:[C]([C])[C][C][C][C]OC([C]=[C][c][c])=O 446.33960995199993 CNP0165469 C28H46O4 57.0703:[C4H9]+;69.0702:[C5H10-H]+;71.0854:[C5H11]+;85.064:[C5H10O-H]+;85.1009:[C6H13]+;86.1043:[C6H13]+H+;93.0344:[C6H3O+H]+H+;94.0355:[C6H3O+2H]+H+;99.1179:[C7H15]+;121.0281:[C7H6O2-H]+;141.0909:[C8H12O2]+H+;141.1637:[C10H21]+;149.0231:[C8H6O3-H]+;150.0264:[C8H6O3]+;151.0276:[C8H7O3]+;155.1046:[C9H14O2]+H+;167.0333:[C8H7O4]+;168.0378:[C8H7O4]+H+;179.0951:[C11H15O2]+ UHFFFAOYSA HEWHLFWASLHENG 50.39706165457044 57.0703_10.6;69.0702_7.8;71.0854_24.3;85.064_6.7;85.1009_51.4;86.1043_6.4;93.0344_6.0;94.0355_6.1;99.1179_11.8;121.0281_27.1;141.0909_9.4;141.1637_38.5;149.0231_999.0;150.0264_85.6;151.0276_10.8;155.1046_7.4;167.0333_199.8;168.0378_32.8;179.0951_6.0 19 32 1844 1844_CNP0165469 0.5890809057034737 0.6333874495833561 InChI=1S/C28H46O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-28(30)32-23-18-19-25-21-22-26(29)27(24-25)31-2/h18-19,21-22,24,29H,3-17,20,23H2,1-2H3 348.0;796.0;348.0;708.0;348.0;348.0;808.0;908.0;348.0;972.0;696.0;348.0;1772.0;1672.0;1572.0;696.0;1572.0;908.0 2 57.0703:[C]([C])[C][C];69.0702:[C]([C])[C][C][C];71.0854:[C]([C])[C][C][C];85.064:[C]([C])[C][C][C]=O;85.1009:[C]([C])[C][C][C][C];86.1043:[C]([C])[C][C][C][C];93.0344:[c]1[c][c][c][c]c1[O];94.0355:[c]1[c][c][c][c]c1[O];99.1179:[C]([C])[C][C][C][C][C];121.0281:[c]1[c]c([C])[c]c(c1[O])[O];141.0909:[C]([C])[C][C]C(=O)O[C][C]=[C];141.1637:[C]([C])[C][C][C][C][C][C][C][C];149.0231:[C](=[C][C]O[C]=O)[c][c][c][c][O];150.0264:[C](=[C][C]O[C]=O)[c][c][c][c][O];151.0276:[C](=[C][C]O[C]=O)[c][c][c][c][O];155.1046:[C]([C])[C][C][C]C(=O)O[C][C]=[C];179.0951:[C]([C])[C][C][C]C(=O)O[C][C]=[C][c][c];302.1456:[C]([C])[C][C][C][C][C][C]C(=O)O[C][C]=[C]c1[c][c]c(c([c]1)[O])[O] 446.339609952 CNP0211673 C28H46O4 57.0703:[C4H9]+;69.0702:[C5H10-H]+;71.0854:[C5H11]+;85.064:[C5H8O]+H+;85.1009:[C6H13]+;86.1043:[C6H13]+H+;93.0344:[C6H3O+H]+H+;94.0355:[C6H3O+2H]+H+;99.1179:[C7H15]+;121.0281:[C7H5O2]+;141.0909:[C8H12O2]+H+;141.1637:[C10H21]+;149.0231:[C8H7O3-2H]+;150.0264:[C8H7O3-H]+;151.0276:[C8H7O3]+;155.1046:[C9H14O2]+H+;179.0951:[C11H15O2]+;302.1456:[C18H24O4-2H]+ UHFFFAOYSA RQJUAEBONLZLLI 43.43289918239304 57.0703_10.6;69.0702_7.8;71.0854_24.3;85.064_6.7;85.1009_51.4;86.1043_6.4;93.0344_6.0;94.0355_6.1;99.1179_11.8;121.0281_27.1;141.0909_9.4;141.1637_38.5;149.0231_999.0;150.0264_85.6;151.0276_10.8;155.1046_7.4;179.0951_6.0;302.1456_8.1 18 32 1844 1844_CNP0211673 0.5435258831866905 0.5253077715510919 InChI=1S/C28H46O4/c1-17(2)23-13-7-19(5)15-25(23)31-27(29)21-9-11-22(12-10-21)28(30)32-26-16-20(6)8-14-24(26)18(3)4/h9,11,17-26H,7-8,10,12-16H2,1-6H3 696.0;796.0;696.0;1056.0;696.0;796.0;1256.0;1156.0;808.0;908.0;696.0;460.0;920.0;820.0;1044.0;820.0;720.0;1044.0 2 57.0703:[C]([C])([C])[C];69.0702:[C]([C])([C])[C][C];71.0854:[C]([C])([C])[C][C];85.064:[C]([C])([C])[C][C][O];85.1009:[C]([C])[C][C]([C])[C];86.1043:[C]([C])[C][C]([C])[C];93.0344:[C](=[C])[C]([C][C])[C]=O;94.0355:[C](=[C])[C]([C][C])[C]=O;95.0851:[C]1[C][C]([C])[C][C][C]1;99.1179:[C]1[C][C]([C])[C][C][C]1;141.0909:[C]1[C][C]([C])[C][C]([C]1)O[C]=O;141.1637:[C]1[C][C]([C])[C][C][C]1[C]([C])[C];150.0264:[C]1=[C][C]([C][C][C]1[C]=O)C(=O)[O];151.0276:[C]1=[C][C]([C][C][C]1[C]=O)C(=O)[O];155.1046:[C]([C])[C]([C]([C])[C])[C]([C])O[C]=O;167.0333:[C]1=[C][C]([C][C][C]1C(=O)[O])C(=O)[O];168.0378:[C]1=[C][C]([C][C][C]1C(=O)[O])C(=O)[O];179.0951:[C]1=[C][C]([C][C][C]1)C(=O)O[C][C][C][C] 446.339609952 CNP0035542 C28H46O4 57.0703:[C4H8]+H+;69.0702:[C5H10-H]+;71.0854:[C5H10]+H+;85.064:[C5H9O]+;85.1009:[C6H12]+H+;86.1043:[C6H12+H]+H+;93.0344:[C6H7O-2H]+;94.0355:[C6H7O-H]+;95.0851:[C7H12-H]+;99.1179:[C7H12+2H]+H+;141.0909:[C8H12O2]+H+;141.1637:[C10H19+H]+H+;150.0264:[C8H8O3-2H]+;151.0276:[C8H8O3-H]+;155.1046:[C9H15O2]+;167.0333:[C8H8O4-H]+;168.0378:[C8H8O4]+;179.0951:[C11H15O2]+ UHFFFAOYSA GNVGQELMUVQTKO 36.021615989572126 57.0703_10.6;69.0702_7.8;71.0854_24.3;85.064_6.7;85.1009_51.4;86.1043_6.4;93.0344_6.0;94.0355_6.1;95.0851_11.3;99.1179_11.8;141.0909_9.4;141.1637_38.5;150.0264_85.6;151.0276_10.8;155.1046_7.4;167.0333_199.8;168.0378_32.8;179.0951_6.0 18 32 1844 1844_CNP0035542 0.5331901892656266 0.5253077715510919 InChI=1S/C28H46O4/c1-17(2)23-13-7-19(5)15-25(23)31-27(29)21-9-11-22(12-10-21)28(30)32-26-16-20(6)8-14-24(26)18(3)4/h9,17-20,22-26H,7-8,10-16H2,1-6H3 696.0;796.0;696.0;1056.0;696.0;796.0;1256.0;1156.0;808.0;908.0;696.0;460.0;920.0;820.0;1044.0;820.0;720.0;1044.0 2 57.0703:[C]([C])([C])[C];69.0702:[C]([C])([C])[C][C];71.0854:[C]([C])([C])[C][C];85.064:[C]([C])([C])[C][C][O];85.1009:[C]([C])[C][C]([C])[C];86.1043:[C]([C])[C][C]([C])[C];93.0344:[C][C]=C([C][C])[C]=O;94.0355:[C][C]=C([C][C])[C]=O;95.0851:[C]1[C][C]([C])[C][C][C]1;99.1179:[C]1[C][C]([C])[C][C][C]1;141.0909:[C]1[C][C]([C])[C][C]([C]1)O[C]=O;141.1637:[C]1[C][C]([C])[C][C][C]1[C]([C])[C];150.0264:[C]1[C]=C([C][C][C]1[C]=O)C(=O)[O];151.0276:[C]1[C]=C([C][C][C]1[C]=O)C(=O)[O];155.1046:[C]([C])[C]([C]([C])[C])[C]([C])O[C]=O;167.0333:[C]1[C]=C([C][C][C]1C(=O)[O])C(=O)[O];168.0378:[C]1[C]=C([C][C][C]1C(=O)[O])C(=O)[O];179.0951:[C]1[C][C]([C])[C][C]([C]1)OC(C(=[C])[C])=O 446.339609952 CNP0063055 C28H46O4 57.0703:[C4H8]+H+;69.0702:[C5H10-H]+;71.0854:[C5H10]+H+;85.064:[C5H9O]+;85.1009:[C6H12]+H+;86.1043:[C6H12+H]+H+;93.0344:[C6H7O-2H]+;94.0355:[C6H7O-H]+;95.0851:[C7H12-H]+;99.1179:[C7H12+2H]+H+;141.0909:[C8H12O2]+H+;141.1637:[C10H19+H]+H+;150.0264:[C8H8O3-2H]+;151.0276:[C8H8O3-H]+;155.1046:[C9H15O2]+;167.0333:[C8H8O4-H]+;168.0378:[C8H8O4]+;179.0951:[C11H15O2]+ UHFFFAOYSA VPVSCDLLMXELSN 36.021615989572126 57.0703_10.6;69.0702_7.8;71.0854_24.3;85.064_6.7;85.1009_51.4;86.1043_6.4;93.0344_6.0;94.0355_6.1;95.0851_11.3;99.1179_11.8;141.0909_9.4;141.1637_38.5;150.0264_85.6;151.0276_10.8;155.1046_7.4;167.0333_199.8;168.0378_32.8;179.0951_6.0 18 32 1844 1844_CNP0063055 0.544621852940747 0.5110039399554719 InChI=1S/C24H42N6O2/c25-10-5-12-27-14-7-16-28-15-6-13-26-11-2-1-3-17-29-23(32)18-20-19-30-21-8-4-9-22(31)24(20)21/h4,8-9,19,26-28,30-31H,1-3,5-7,10-18,25H2,(H,29,32) 653.0;710.0;610.0;610.0;1225.0;1325.0;1529.0;908.0;1529.0;753.0;1324.0;1629.0 2 57.0703:[C][C][C][C];69.0702:[C]([C][C][C])[C];71.0854:[C]([C][C][C])[C];86.1043:[C]([C][C][C])[C][N];93.0344:[c]1[c][c]c([c][c]1)[O];94.0355:[c]1[c][c]c([c][c]1)[O];117.054:[c]1[c][c][c]c2[c][c]nc12;121.0281:c1([C]C(=[N])[O])[c]n[c][c]1;141.0909:[C]([C][C][C]N=C([C])[O])[C][N];149.0231:c1([C]C(=[N])[O])[c]n[c]c1[c][O];204.1315:[C]([C][C][C]N=C([C]c1[c]nc([c])[c]1)[O])[C];432.3057:[C]([C][C][C]N=C([C]c1[c]nc([c])c1c([c])[O])[O])[C][N][C][C][C][N][C][C][C][N][C][C][C][N] 446.336924584 CNP0294253 C24H42N6O2 57.0703:[C4H8]+H+;69.0702:[C5H10-H]+;71.0854:[C5H10]+H+;86.1043:[C5H11N]+H+;93.0344:[C6H4O]+H+;94.0355:[C6H4O+H]+H+;117.054:[C8H4N+2H]+H+;121.0281:[C6H5N2O]+;141.0909:[C7H14N2O-H]+;149.0231:[C7H6N2O2-H]+;204.1315:[C12H16N2O]+;432.3057:[C23H41N6O2-H]+ UHFFFAOYSA OAUWKHSGCCPXOD 35.04076789095073 57.0703_10.6;69.0702_7.8;71.0854_24.3;86.1043_6.4;93.0344_6.0;94.0355_6.1;117.054_9.0;121.0281_27.1;141.0909_9.4;149.0231_999.0;204.1315_6.0;432.3057_13.8 12 32 1844 1844_CNP0294253 0.44682090406170905 0.393766659297648 InChI=1S/C28H46O4/c1-17(2)18(3)7-8-19(4)21-9-10-22-23-15-24(30)28(32)16-20(29)11-12-26(28,6)27(23,31)14-13-25(21,22)5/h15,17-22,29,31-32H,7-14,16H2,1-6H3 696.0;796.0;348.0;1392.0;348.0;348.0;1492.0;1392.0;1044.0;348.0;1492.0;1244.0;1256.0;696.0;1592.0;1492.0;1492.0;1492.0;1392.0;896.0 2 57.0703:[C]([C])[C][C];69.0702:[C]([C])[C]([C])[C];71.0854:[C]([C])([C])[C][C];85.064:[C]([C][C][O])[C][C];85.1009:[C]([C])([C])[C]([C])[C];86.1043:[C]([C])([C])[C]([C])[C];93.0344:[C]([C])[C][C]=[C][C]=O;94.0355:[C]([C])[C][C]=[C][C]=O;95.0851:[C]1[C][C]C([C])([C])[C]1;99.1179:[C][C][C]([C])[C]([C])[C];117.054:[C]([C])([C][C]([C]=O)[O])[O];121.101:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;141.0909:[C]1[C][C][C]C([C]=O)([C]1[C])[O];141.1637:[C]([C][C]([C])[C]([C])[C])[C]([C])[C];150.0264:[C]1=[C]C([C]([C]([C])C1([C])[O])[O])=O;151.0276:[C]1=[C]C([C]([C]([C])C1([C])[O])[O])=O;155.1046:[C]([C][C]([C])[O])[C]([C])[C]([C][C])[O];173.1166:[C]1[C][C]([C][C](C1([C])[C]([C])[O])[O])[O];179.0951:[C]([C])[C]1C(=[C][C]=O)[C]([C][C][C]1[C])[O];302.1456:[C]1[C][C][C]2[C][C]C3(C(=[C]C(C4([C][C]([C][C]C34[C])[O])[O])=O)[C]12)[O] 446.33960995199993 CNP0163569 C28H46O4 57.0703:[C4H8]+H+;69.0702:[C5H10-H]+;71.0854:[C5H11]+;85.064:[C5H9O]+;85.1009:[C6H13]+;86.1043:[C6H13]+H+;93.0344:[C6H6O-H]+;94.0355:[C6H6O]+;95.0851:[C7H11]+;99.1179:[C7H15]+;117.054:[C5H7O3+H]+H+;121.101:[C9H15-2H]+;141.0909:[C8H10O2+2H]+H+;141.1637:[C10H20]+H+;150.0264:[C8H8O3-2H]+;151.0276:[C8H8O3-H]+;155.1046:[C9H16O2-H]+;173.1166:[C9H15O3+H]+H+;179.0951:[C11H14O2]+H+;302.1456:[C18H24O4-2H]+ UHFFFAOYSA WNCDXWLLIJDSNA 27.00152588421586 57.0703_10.6;69.0702_7.8;71.0854_24.3;85.064_6.7;85.1009_51.4;86.1043_6.4;93.0344_6.0;94.0355_6.1;95.0851_11.3;99.1179_11.8;117.054_9.0;121.101_6.1;141.0909_9.4;141.1637_38.5;150.0264_85.6;151.0276_10.8;155.1046_7.4;173.1166_12.1;179.0951_6.0;302.1456_8.1 20 32 1844 1844_CNP0163569 0.45065577096261483 0.343797324170025 InChI=1S/C28H46O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-28(29)32-23-18-17-19-25-21-22-26(30-2)27(24-25)31-3/h17,19,21-22,24H,4-16,18,20,23H2,1-3H3 348.0;796.0;348.0;708.0;348.0;348.0;1584.0;1572.0;1784.0;348.0;808.0;696.0;348.0;696.0;448.0;908.0 2 57.0703:[C]([C])[C][C];69.0702:[C]([C])[C][C][C];71.0854:[C]([C])[C][C][C];85.064:[C]([C])[C][C][C]=O;85.1009:[C]([C])[C][C][C][C];86.1043:[C]([C])[C][C][C][C];93.0344:[c]([c])[c]c([c])O[C];94.0355:[C](=[C])[c][c][c]O[C];95.0851:[C]([C]=[C]c([c])[c])[C];99.1179:[C]([C])[C][C][C][C][C];121.0281:[c]1[c][c][c]c(c1[O])O[C];141.0909:[C]([C])[C]C(=O)O[C][C][C]=[C];141.1637:[C]([C])[C][C][C][C][C][C][C][C];155.1046:[C]([C])[C][C]C(=O)O[C][C][C]=[C];179.0951:[C][C]=[C]c1[c][c]c(c([c]1)O[C])O[C];302.1456:[C]([C])[C][C][C][C]C(=O)O[C][C][C]=[C]c1[c][c]c(c([c]1)O[C])[O] 446.339609952 CNP0368597 C28H46O4 57.0703:[C4H9]+;69.0702:[C5H10-H]+;71.0854:[C5H11]+;85.064:[C5H8O]+H+;85.1009:[C6H13]+;86.1043:[C6H13]+H+;93.0344:[C6H5O]+;94.0355:[C6H6O]+;95.0851:[C7H8+2H]+H+;99.1179:[C7H15]+;121.0281:[C7H6O2-H]+;141.0909:[C8H12O2]+H+;141.1637:[C10H21]+;155.1046:[C9H14O2]+H+;179.0951:[C11H13O2+H]+H+;302.1456:[C18H24O4-2H]+ UHFFFAOYSA QDSIDCUOMBBSAD 23.575008519154554 57.0703_10.6;69.0702_7.8;71.0854_24.3;85.064_6.7;85.1009_51.4;86.1043_6.4;93.0344_6.0;94.0355_6.1;95.0851_11.3;99.1179_11.8;121.0281_27.1;141.0909_9.4;141.1637_38.5;155.1046_7.4;179.0951_6.0;302.1456_8.1 16 32 1844 1844_CNP0368597 0.41207330869812614 0.3242593298533509 InChI=1S/C28H46O4/c1-16(2)17(3)9-10-18(4)20-11-12-21-19-14-24(31)28(32)13-7-8-23(30)27(28,6)25(19)22(29)15-26(20,21)5/h7-8,16-22,24-25,29,31-32H,9-15H2,1-6H3 696.0;796.0;348.0;1392.0;348.0;348.0;1492.0;1392.0;1044.0;348.0;1244.0;1639.0;696.0;1244.0;1392.0;1592.0;1439.0;896.0 2 57.0703:[C]([C])[C][C];69.0702:[C]([C])[C]([C])[C];71.0854:[C]([C])([C])[C][C];85.064:[C]([C][C][O])[C][C];85.1009:[C]([C])([C])[C]([C])[C];86.1043:[C]([C])([C])[C]([C])[C];93.0344:[C](=[C])C([C]([C])[C])=O;94.0355:[C](=[C])C([C]([C])[C])=O;95.0851:[C]1[C][C]C([C])([C])[C]1;99.1179:[C][C][C]([C])[C]([C])[C];121.101:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;141.0909:[C]1=[C][C]C([C][O])([C]([C])[C]1)[O];141.1637:[C]([C][C]([C])[C]([C])[C])[C]([C])[C];151.0276:[C]1=[C][C]C([C]([C])[O])([C]C1=O)[O];155.1046:[C]1([C][C][O])[C][C]([C])[C][C]([C]1)[O];173.1166:[C]1[C][C]([C]([C]([C])[C]1[C]([C])[O])[O])[O];179.0951:[C]1=[C][C]C2([C]([C][C][C]C2([C])[C]1)[O])[O];302.1456:[C]1=[C][C]C2([C]([C][C]3[C]4[C][C][C][C]4[C][C]([C]3C2([C])C1=O)[O])[O])[O] 446.33960995199993 CNP0103508 C28H46O4 57.0703:[C4H8]+H+;69.0702:[C5H10-H]+;71.0854:[C5H11]+;85.064:[C5H8O]+H+;85.1009:[C6H13]+;86.1043:[C6H13]+H+;93.0344:[C6H6O-H]+;94.0355:[C6H6O]+;95.0851:[C7H11]+;99.1179:[C7H15]+;121.101:[C9H15-2H]+;141.0909:[C8H10O2+2H]+H+;141.1637:[C10H20]+H+;151.0276:[C8H9O3-2H]+;155.1046:[C9H14O2]+H+;173.1166:[C9H14O3+2H]+H+;179.0951:[C11H14O2]+H+;302.1456:[C18H24O4-2H]+ UHFFFAOYSA LHCJUGVREBOUPD 22.23524130725214 57.0703_10.6;69.0702_7.8;71.0854_24.3;85.064_6.7;85.1009_51.4;86.1043_6.4;93.0344_6.0;94.0355_6.1;95.0851_11.3;99.1179_11.8;121.101_6.1;141.0909_9.4;141.1637_38.5;151.0276_10.8;155.1046_7.4;173.1166_12.1;179.0951_6.0;302.1456_8.1 18 32 1844 1844_CNP0103508 0.4227291222849714 0.3157842365136985 InChI=1S/C28H46O4/c1-16(2)17(3)6-7-18(4)22-10-11-23-21-9-8-19-12-20(30)13-25(32)27(19,5)26(21)24(31)14-28(22,23)15-29/h8,15-18,20-26,30-32H,6-7,9-14H2,1-5H3 696.0;796.0;348.0;1392.0;348.0;348.0;1244.0;1144.0;1244.0;348.0;696.0;696.0;696.0;1392.0;796.0;896.0 2 57.0703:[C]([C])[C][C];69.0702:[C]([C])[C]([C])[C];71.0854:[C]([C])([C])[C][C];85.064:[C]([C])([C]([C])[C])[O];85.1009:[C]([C])([C])[C]([C])[C];86.1043:[C]([C])([C])[C]([C])[C];93.0344:[C]1[C][C][C]([C]=O)[C]1;94.0355:[C]1[C][C][C]([C]=O)[C]1;95.0851:[C]([C])[C]([C])[C][C][C];99.1179:[C][C][C]([C])[C]([C])[C];141.0909:C1(=[C])[C][C]([C][C]([C]1[C])[O])[O];141.1637:[C]([C][C]([C])[C]([C])[C])[C]([C])[C];155.1046:[C][C]=C1[C][C]([C][C]([C]1[C])[O])[O];173.1166:[C]([C])([C][C]([C]([C])[C][C]([C])[O])[O])[O];179.0951:[C]1[C]=C2[C][C]([C][C](C2([C])[C][C]1)[O])[O];302.1456:[C]1[C]=C2[C][C]([C][C]([C]2[C]3[C]1[C]4[C][C][C]C4([C][C]3[O])[C]=O)[O])[O] 446.339609952 CNP0264703 C28H46O4 57.0703:[C4H8]+H+;69.0702:[C5H10-H]+;71.0854:[C5H11]+;85.064:[C5H8O]+H+;85.1009:[C6H13]+;86.1043:[C6H13]+H+;93.0344:[C6H7O-2H]+;94.0355:[C6H7O-H]+;95.0851:[C7H13-2H]+;99.1179:[C7H15]+;141.0909:[C8H12O2]+H+;141.1637:[C10H20]+H+;155.1046:[C9H14O2]+H+;173.1166:[C9H16O3]+H+;179.0951:[C11H16O2-H]+;302.1456:[C18H24O4-2H]+ UHFFFAOYSA IWGWPVDUFIKVSN 21.654083794856483 57.0703_10.6;69.0702_7.8;71.0854_24.3;85.064_6.7;85.1009_51.4;86.1043_6.4;93.0344_6.0;94.0355_6.1;95.0851_11.3;99.1179_11.8;141.0909_9.4;141.1637_38.5;155.1046_7.4;173.1166_12.1;179.0951_6.0;302.1456_8.1 16 32 1844 1844_CNP0264703 0.4100554690945921 0.3044905951475219 InChI=1S/C28H46O4/c1-16(2)17(3)7-8-18(4)20-9-10-22-25(20,5)13-12-21-23-27(32-23)15-19(29)11-14-26(27,6)24(30)28(21,22)31/h16-23,29,31H,7-15H2,1-6H3 696.0;796.0;348.0;1392.0;348.0;348.0;1592.0;1044.0;348.0;1244.0;696.0;696.0;1244.0;1392.0;1044.0;896.0 2 57.0703:[C]([C])[C][C];69.0702:[C]([C])[C]([C])[C];71.0854:[C]([C])([C])[C][C];85.064:[C]([C][C][O])[C][C];85.1009:[C]([C])([C])[C]([C])[C];86.1043:[C]([C])([C])[C]([C])[C];94.0355:[C]([C])([C])C1([C])[C]O1;95.0851:[C]1[C][C]C([C])([C])[C]1;99.1179:[C][C][C]([C])[C]([C])[C];121.101:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;141.0909:[C]1[C][C]([C]C2([C]O2)[C]1[C])[O];141.1637:[C]([C][C]([C])[C]([C])[C])[C]([C])[C];151.0276:[C]1[C][C]([C]C2([C]O2)[C]1[C]=O)[O];155.1046:[C][C][C][C]1[C]([C][C]([C][C])[O])O1;179.0951:[C]1[C][C]C2([C])[C][C][C]C([C]12)([C]=O)[O];302.1456:[C]1[C][C][C]2[C][C][C]3[C]4C5([C][C]([C][C]C5([C])C(C3([C]12)[O])=O)[O])O4 446.33960995199993 CNP0104065 C28H46O4 57.0703:[C4H8]+H+;69.0702:[C5H10-H]+;71.0854:[C5H11]+;85.064:[C5H9O]+;85.1009:[C6H13]+;86.1043:[C6H13]+H+;94.0355:[C6H8O-2H]+;95.0851:[C7H11]+;99.1179:[C7H15]+;121.101:[C9H15-2H]+;141.0909:[C8H12O2]+H+;141.1637:[C10H20]+H+;151.0276:[C8H9O3-2H]+;155.1046:[C9H14O2]+H+;179.0951:[C11H15O2]+;302.1456:[C18H24O4-2H]+ UHFFFAOYSA ORJCVBFQWXNRJY 20.87965167249297 57.0703_10.6;69.0702_7.8;71.0854_24.3;85.064_6.7;85.1009_51.4;86.1043_6.4;94.0355_6.1;95.0851_11.3;99.1179_11.8;121.101_6.1;141.0909_9.4;141.1637_38.5;151.0276_10.8;155.1046_7.4;179.0951_6.0;302.1456_8.1 16 32 1844 1844_CNP0104065 0.3904142715934749 0.288802347747519 InChI=1S/C28H46O4/c1-15(2)16(3)7-8-17(4)20-9-10-21-19-12-24-28(32-24)13-18(29)11-23(31)27(28,6)25(19)22(30)14-26(20,21)5/h15-22,24-25,29-30H,7-14H2,1-6H3 696.0;796.0;348.0;1392.0;348.0;348.0;1044.0;348.0;1244.0;1592.0;696.0;1244.0;1592.0;1416.0;896.0 2 57.0703:[C]([C])[C][C];69.0702:[C]([C])[C]([C])[C];71.0854:[C]([C])([C])[C][C];85.064:[C]([C])([C][C][C])[O];85.1009:[C]([C])([C])[C]([C])[C];86.1043:[C]([C])([C])[C]([C])[C];95.0851:[C]1[C][C]C([C])([C])[C]1;99.1179:[C][C][C]([C])[C]([C])[C];121.101:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;141.0909:C([C])([C]([C])C1([C])[C]([C])O1)=O;141.1637:[C]([C][C]([C])[C]([C])[C])[C]([C])[C];151.0276:[C]1([C]C([C]C2([C]1)[C]([C])O2)=O)[O];155.1046:[C]1[C][C]2[C]([C]([C])[C]1[C]([C])[O])O2;179.0951:[C]1([C]C(C2([C])[C][C][C][C][C]2[C]1)=O)[O];302.1456:[C]1[C][C][C]2[C][C]([C]3[C]([C][C]4C5([C][C]([C]C(C35[C])=O)[O])O4)[C]12)[O] 446.33960995199993 CNP0247916 C28H46O4 57.0703:[C4H8]+H+;69.0702:[C5H10-H]+;71.0854:[C5H11]+;85.064:[C5H8O]+H+;85.1009:[C6H13]+;86.1043:[C6H13]+H+;95.0851:[C7H11]+;99.1179:[C7H15]+;121.101:[C9H15-2H]+;141.0909:[C8H10O2+2H]+H+;141.1637:[C10H20]+H+;151.0276:[C8H9O3-2H]+;155.1046:[C9H12O2+2H]+H+;179.0951:[C11H14O2]+H+;302.1456:[C18H24O4-2H]+ UHFFFAOYSA GLJKDOOTTFSYAH 19.80387085599434 57.0703_10.6;69.0702_7.8;71.0854_24.3;85.064_6.7;85.1009_51.4;86.1043_6.4;95.0851_11.3;99.1179_11.8;121.101_6.1;141.0909_9.4;141.1637_38.5;151.0276_10.8;155.1046_7.4;179.0951_6.0;302.1456_8.1 15 32 1844 1844_CNP0247916 0.3854402856063619 0.2435613920507327 InChI=1S/C28H46O4/c1-17(2)18(3)7-8-19(4)22-9-10-23(26(22,5)13-14-29)21-15-24-28(32-24)16-20(30)11-12-27(28,6)25(21)31/h17,19-24,29-30H,3,7-16H2,1-2,4-6H3 696.0;348.0;448.0;1044.0;448.0;1160.0;1592.0;1044.0;448.0;1244.0;1244.0;696.0;1508.0;1244.0;696.0;808.0 2 57.0703:[C]([C])[C][C];69.0702:[C]([C])([C])[C]=[C];71.0854:[C]([C])([C])[C]=[C];85.064:[C]([C][C]([C])[C])[O];85.1009:[C]([C])([C])C(=[C])[C];86.1043:[C][C][C][C]([C])[C];94.0355:[C]([C])([C])C1([C])[C]O1;95.0851:[C]([C][C]=[C])[C]([C])[C];99.1179:[C][C]C(=[C])[C]([C])[C];121.0281:[C]1[C][C]2[C]([C]([C])C1=O)O2;121.101:[C]([C]C(=[C])[C][C])[C]([C])[C];141.0909:[C]1[C][C]([C]C2([C]O2)[C]1[C])[O];141.1637:[C]([C][C][C]([C])[C])[C]([C])[C][C];151.0276:[C]1[C][C]([C]C2([C]O2)[C]1[C]=O)[O];155.1046:[C]1[C][C]([C]C2([C]([C])O2)[C]1[C])[O];179.0951:[C]1[C][C][C]C23[C]([C][C]C(C12[C])=O)O3 446.33960995199993 CNP0200111 C28H46O4 57.0703:[C4H8]+H+;69.0702:[C5H9]+;71.0854:[C5H9+H]+H+;85.064:[C5H9O]+;85.1009:[C6H11+H]+H+;86.1043:[C6H11+2H]+H+;94.0355:[C6H8O-2H]+;95.0851:[C7H11]+;99.1179:[C7H13+H]+H+;121.0281:[C7H7O2-2H]+;121.101:[C9H15-2H]+;141.0909:[C8H12O2]+H+;141.1637:[C10H18+2H]+H+;151.0276:[C8H9O3-2H]+;155.1046:[C9H14O2]+H+;179.0951:[C11H13O2+H]+H+ UHFFFAOYSA NKDBUQIVVQRQDP 16.701589828818676 57.0703_10.6;69.0702_7.8;71.0854_24.3;85.064_6.7;85.1009_51.4;86.1043_6.4;94.0355_6.1;95.0851_11.3;99.1179_11.8;121.0281_27.1;121.101_6.1;141.0909_9.4;141.1637_38.5;151.0276_10.8;155.1046_7.4;179.0951_6.0 16 32 1844 1844_CNP0200111 0.38071953966128486 0.2343341655213699 InChI=1S/C28H46O4/c1-16(2)7-6-8-17(3)20-9-10-21-25-22(11-12-27(20,21)4)28(5)18(14-24(25)30)13-19(29)15-23(28)26(31)32/h14,16-17,19-25,29-30H,6-13,15H2,1-5H3,(H,31,32) 348.0;796.0;348.0;1392.0;348.0;348.0;1044.0;696.0;696.0;1244.0;1392.0;696.0;1244.0;1639.0;1044.0 2 57.0703:[C]([C])([C])[C];69.0702:[C]([C][C])[C][C];71.0854:[C]([C])[C]([C])[C];85.064:[C]([C])[C][C][C][O];85.1009:[C]([C][C])[C]([C])[C];86.1043:[C]([C][C])[C]([C])[C];95.0851:[C]1[C][C]C([C])([C])[C]1;99.1179:[C]([C][C][C][C])[C][C];117.054:[C]([C])([C][C]C(=O)[O])[O];121.101:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;141.0909:[C][C][C][C]([C])[C]([C])C(=O)[O];141.1637:[C]([C][C][C]([C])[C][C])[C]([C])[C];151.0276:C1([C][C]([C][C](C(=O)[O])[C]1)[O])=[C];155.1046:C1([C][C]([C][C]([C][O])[C]1[C])[O])=[C];179.0951:C1=2[C][C]([C][C]C1([C])[C][C][C]([C]2)[O])[O] 446.339609952 CNP0433180 C28H46O4 57.0703:[C4H9]+;69.0702:[C5H10-H]+;71.0854:[C5H11]+;85.064:[C5H8O]+H+;85.1009:[C6H13]+;86.1043:[C6H13]+H+;95.0851:[C7H11]+;99.1179:[C7H14]+H+;117.054:[C5H8O3]+H+;121.101:[C9H15-2H]+;141.0909:[C8H12O2]+H+;141.1637:[C10H20]+H+;151.0276:[C8H9O3-2H]+;155.1046:[C9H12O2+2H]+H+;179.0951:[C11H14O2]+H+ UHFFFAOYSA QKUUBBQTLMCVGF 16.068856736543886 57.0703_10.6;69.0702_7.8;71.0854_24.3;85.064_6.7;85.1009_51.4;86.1043_6.4;95.0851_11.3;99.1179_11.8;117.054_9.0;121.101_6.1;141.0909_9.4;141.1637_38.5;151.0276_10.8;155.1046_7.4;179.0951_6.0 15 32 1844 1844_CNP0433180 0.38090474246342465 0.2308118407966605 InChI=1S/C28H46O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-25(29)23-26(30)20-18-24-19-21-27(31)28(32)22-24/h9-10,19,21-22,26,30-32H,2-8,11-18,20,23H2,1H3 348.0;696.0;348.0;696.0;348.0;348.0;808.0;908.0;796.0;348.0;796.0;448.0;796.0;1572.0 2 57.0703:[C]([C])[C][C];69.0702:[C]([C])[C][C]=[C];71.0854:[C]([C])[C][C][C];85.064:[C]([C])[C][C][C]=O;85.1009:[C]([C])[C][C][C][C];86.1043:[C]([C])[C][C][C][C];93.0344:[c]1[c][c][c]c([c]1)[O];94.0355:[c]1[c][c][c]c([c]1)[O];95.0851:[C]([C])[C][C][C][C]=[C];99.1179:[C]([C])[C][C][C][C][C];141.0909:[C]([C])[C][C][C]C([C][C][O])=O;141.1637:[C]([C])[C][C][C][C][C][C][C]=[C];155.1046:[C]([C])[C][C][C][C]C([C][C][O])=O;179.0951:[C]([C])C([C][C]([C][C]c([c][c])[c])[O])=O 446.33960995199993 CNP0399907 C28H46O4 57.0703:[C4H9]+;69.0702:[C5H8]+H+;71.0854:[C5H11]+;85.064:[C5H8O]+H+;85.1009:[C6H13]+;86.1043:[C6H13]+H+;93.0344:[C6H3O+H]+H+;94.0355:[C6H3O+2H]+H+;95.0851:[C7H12-H]+;99.1179:[C7H15]+;141.0909:[C8H14O2-H]+;141.1637:[C10H19+H]+H+;155.1046:[C9H16O2-H]+;179.0951:[C11H15O2]+ UHFFFAOYSA VFICMKUQMAPCOK 15.827322467501158 57.0703_10.6;69.0702_7.8;71.0854_24.3;85.064_6.7;85.1009_51.4;86.1043_6.4;93.0344_6.0;94.0355_6.1;95.0851_11.3;99.1179_11.8;141.0909_9.4;141.1637_38.5;155.1046_7.4;179.0951_6.0 14 32 1844 1844_CNP0399907 0.36881581453118006 0.2295208738496573 InChI=1S/C28H46O4/c1-19(12-8-14-21(3)27(30)31)10-7-11-20(2)13-9-16-28(6)17-15-24-18-25(29)22(4)23(5)26(24)32-28/h18-21,29H,7-17H2,1-6H3,(H,30,31) 696.0;696.0;696.0;808.0;696.0;796.0;1772.0;1672.0;896.0;696.0;1056.0;2032.0;796.0;696.0;796.0;896.0 2 57.0703:[C]([C])([C])[C];69.0702:[C][C][C][C][C];71.0854:[C]([C])[C]([C])[C];85.064:[C]([C])[C]([C])[C]=O;85.1009:[C]([C][C])[C]([C])[C];86.1043:[C]([C][C])[C]([C])[C];93.0344:[C]1[C][c][c]O[C]1[C];94.0355:[c]([C])c([c][c][C])[O];95.0851:[C]([C][C][C][C])[C][C];99.1179:[C]([C])[C]([C])[C][C][C];121.0281:c1([C])[c]c([c][c]c1[O])[O];121.101:[C][C]c([c])[c]c([C])[c][C];141.0909:[C]([C][C][C]([C])C(=O)[O])[C][C];141.1637:[C]([C][C][C]([C])[C][C])[C]([C])[C];155.1046:[C]([C])[C][C][C][C][C]([C])C(=O)[O];179.0951:[C]1[C]c2[c]c([c]c([C])c2O[C]1[C])[O] 446.33960995199993 CNP0134974 C28H46O4 57.0703:[C4H8]+H+;69.0702:[C5H9]+;71.0854:[C5H10]+H+;85.064:[C5H7O+H]+H+;85.1009:[C6H12]+H+;86.1043:[C6H12+H]+H+;93.0344:[C6H7O-2H]+;94.0355:[C6H7O-H]+;95.0851:[C7H13-2H]+;99.1179:[C7H14]+H+;121.0281:[C7H5O2]+;121.101:[C9H11+H]+H+;141.0909:[C8H14O2-H]+;141.1637:[C10H20]+H+;155.1046:[C9H16O2-H]+;179.0951:[C11H12O2+2H]+H+ UHFFFAOYSA WPZHQZIUOXUCOK 15.738797762292878 57.0703_10.6;69.0702_7.8;71.0854_24.3;85.064_6.7;85.1009_51.4;86.1043_6.4;93.0344_6.0;94.0355_6.1;95.0851_11.3;99.1179_11.8;121.0281_27.1;121.101_6.1;141.0909_9.4;141.1637_38.5;155.1046_7.4;179.0951_6.0 16 32 1844 1844_CNP0134974 0.3595253037761344 0.2276605596512377 InChI=1S/C28H46O4/c1-16(2)17(3)6-7-18(4)22-10-11-23-21-9-8-19-12-20(30)13-25(32)27(19,5)26(21)24(31)14-28(22,23)15-29/h15-16,18-26,30-32H,3,6-14H2,1-2,4-5H3 696.0;348.0;448.0;1392.0;448.0;1160.0;1244.0;1144.0;1044.0;448.0;1244.0;796.0;1508.0;796.0;1392.0;1044.0 2 57.0703:[C]([C])[C][C];69.0702:[C]([C])([C])[C]=[C];71.0854:[C]([C])([C])[C]=[C];85.064:[C]([C])[C][C]([C])[O];85.1009:[C]([C])([C])C(=[C])[C];86.1043:[C][C][C][C]([C])[C];93.0344:[C]1[C][C][C]([C]=O)[C]1;94.0355:[C]1[C][C][C]([C]=O)[C]1;95.0851:[C]([C][C]=[C])[C]([C])[C];99.1179:[C][C]C(=[C])[C]([C])[C];121.101:[C]([C]C(=[C])[C][C])[C]([C])[C];141.0909:[C]1([C])[C][C]([C][C]([C]1[C])[O])[O];141.1637:[C]([C][C][C]([C])[C])[C]([C])[C][C];155.1046:[C][C][C]1[C][C]([C][C]([C]1[C])[O])[O];173.1166:[C]([C])([C][C]([C]([C])[C][C]([C])[O])[O])[O];179.0951:[C]1[C][C]C2([C][C]([C][C]([C])[C]12)[O])[C]=O 446.339609952 CNP0194250 C28H46O4 57.0703:[C4H8]+H+;69.0702:[C5H9]+;71.0854:[C5H9+H]+H+;85.064:[C5H9O]+;85.1009:[C6H11+H]+H+;86.1043:[C6H11+2H]+H+;93.0344:[C6H7O-2H]+;94.0355:[C6H7O-H]+;95.0851:[C7H11]+;99.1179:[C7H13+H]+H+;121.101:[C9H15-2H]+;141.0909:[C8H14O2-H]+;141.1637:[C10H18+2H]+H+;155.1046:[C9H16O2-H]+;173.1166:[C9H16O3]+H+;179.0951:[C11H15O2]+ UHFFFAOYSA NARNEIUJGBMDIR 15.611231548152256 57.0703_10.6;69.0702_7.8;71.0854_24.3;85.064_6.7;85.1009_51.4;86.1043_6.4;93.0344_6.0;94.0355_6.1;95.0851_11.3;99.1179_11.8;121.101_6.1;141.0909_9.4;141.1637_38.5;155.1046_7.4;173.1166_12.1;179.0951_6.0 16 32 1844 1844_CNP0194250 0.3515691720755697 0.2214718892331365 InChI=1S/C28H46O4/c1-17(2)18(3)7-8-19(4)22-9-10-23(27(22,5)13-14-29)21-16-25(31)24-15-20(30)11-12-28(24,6)26(21)32/h16,18-20,22-25,29-31H,1,7-15H2,2-6H3 696.0;348.0;448.0;1044.0;448.0;796.0;1592.0;1156.0;448.0;1244.0;1244.0;696.0;1508.0;960.0;808.0 2 57.0703:[C]([C])[C][C];69.0702:C(=[C])([C])[C][C];71.0854:C(=[C])([C])[C][C];85.064:[C]([C][C]([C])[C])[O];85.1009:C(=[C])([C])[C]([C])[C];86.1043:[C]([C][C][C])[C][C];94.0355:[C]([C])C([C])([C])[C]=O;95.0851:[C]1[C][C][C][C][C]1[C];99.1179:[C][C][C]([C])C(=[C])[C];121.0281:[C]1=[C][C]([C][C]([C])C1=O)[O];121.101:[C]([C][C]([C])[C]=[C])[C]([C])[C];141.0909:[C]1[C][C]([C][C]C1([C])[C]=O)[O];141.1637:[C]([C][C]([C])[C][C])[C]([C])[C][C];155.1046:[C]1[C][C]([C][C]([C]([C])[O])[C]1[C])[O];179.0951:[C]1[C][C][C][C]2[C]([C]=[C]C(C12[C])=O)[O] 446.33960995199993 CNP0428985 C28H46O4 57.0703:[C4H8]+H+;69.0702:[C5H9]+;71.0854:[C5H9+H]+H+;85.064:[C5H9O]+;85.1009:[C6H11+H]+H+;86.1043:[C6H12+H]+H+;94.0355:[C6H8O-2H]+;95.0851:[C7H9+H]+H+;99.1179:[C7H13+H]+H+;121.0281:[C7H7O2-2H]+;121.101:[C9H15-2H]+;141.0909:[C8H12O2]+H+;141.1637:[C10H18+2H]+H+;155.1046:[C9H15O2]+;179.0951:[C11H13O2+H]+H+ UHFFFAOYSA FZSFVOZNJLROAJ 15.186859548802946 57.0703_10.6;69.0702_7.8;71.0854_24.3;85.064_6.7;85.1009_51.4;86.1043_6.4;94.0355_6.1;95.0851_11.3;99.1179_11.8;121.0281_27.1;121.101_6.1;141.0909_9.4;141.1637_38.5;155.1046_7.4;179.0951_6.0 15 32 1844 1844_CNP0428985 0.37800541965073053 0.221282143336405 InChI=1S/C28H46O4/c1-16(2)17(3)6-7-18(4)22-10-11-23-21-9-8-19-12-20(30)13-25(32)27(19,5)26(21)24(31)14-28(22,23)15-29/h8,16,18,20-26,29-32H,3,6-7,9-15H2,1-2,4-5H3 696.0;348.0;448.0;1392.0;448.0;1160.0;1044.0;448.0;1244.0;696.0;1508.0;696.0;1392.0;796.0 2 57.0703:[C]([C])[C][C];69.0702:[C]([C])([C])[C]=[C];71.0854:[C]([C])([C])[C]=[C];85.064:[C]([C])([C]([C])[C])[O];85.1009:[C]([C])([C])C(=[C])[C];86.1043:[C][C][C][C]([C])[C];95.0851:[C]([C][C]=[C])[C]([C])[C];99.1179:[C][C]C(=[C])[C]([C])[C];121.101:[C]([C]C(=[C])[C][C])[C]([C])[C];141.0909:C1(=[C])[C][C]([C][C]([C]1[C])[O])[O];141.1637:[C]([C][C][C]([C])[C])[C]([C])[C][C];155.1046:[C][C]=C1[C][C]([C][C]([C]1[C])[O])[O];173.1166:[C]([C])([C][C]([C]([C])[C][C]([C])[O])[O])[O];179.0951:[C]1[C]=C2[C][C]([C][C](C2([C])[C][C]1)[O])[O] 446.339609952 CNP0256648 C28H46O4 57.0703:[C4H8]+H+;69.0702:[C5H9]+;71.0854:[C5H9+H]+H+;85.064:[C5H8O]+H+;85.1009:[C6H11+H]+H+;86.1043:[C6H11+2H]+H+;95.0851:[C7H11]+;99.1179:[C7H13+H]+H+;121.101:[C9H15-2H]+;141.0909:[C8H12O2]+H+;141.1637:[C10H18+2H]+H+;155.1046:[C9H14O2]+H+;173.1166:[C9H16O3]+H+;179.0951:[C11H16O2-H]+ UHFFFAOYSA IDTMHOFYBYHYCU 15.173848216784243 57.0703_10.6;69.0702_7.8;71.0854_24.3;85.064_6.7;85.1009_51.4;86.1043_6.4;95.0851_11.3;99.1179_11.8;121.101_6.1;141.0909_9.4;141.1637_38.5;155.1046_7.4;173.1166_12.1;179.0951_6.0 14 32 1844 1844_CNP0256648 0.3484342803611047 0.2208829124018591 InChI=1S/C28H46O4/c1-17(2)18(3)7-8-19(4)22-9-10-23(27(22,5)13-14-29)21-16-25(31)24-15-20(30)11-12-28(24,6)26(21)32/h16-17,19-20,22-25,29-31H,3,7-15H2,1-2,4-6H3 696.0;348.0;448.0;1044.0;448.0;1160.0;1592.0;1044.0;448.0;1244.0;1244.0;696.0;1508.0;960.0;808.0 2 57.0703:[C]([C])[C][C];69.0702:[C]([C])([C])[C]=[C];71.0854:[C]([C])([C])[C]=[C];85.064:[C]([C][C]([C])[C])[O];85.1009:[C]([C])([C])C(=[C])[C];86.1043:[C][C][C][C]([C])[C];94.0355:[C]([C])C([C])([C])[C]=O;95.0851:[C]([C][C]=[C])[C]([C])[C];99.1179:[C][C]C(=[C])[C]([C])[C];121.0281:[C]1=[C][C]([C][C]([C])C1=O)[O];121.101:[C]([C]C(=[C])[C][C])[C]([C])[C];141.0909:[C]1[C][C]([C][C]C1([C])[C]=O)[O];141.1637:[C]([C][C][C]([C])[C])[C]([C])[C][C];155.1046:[C]1[C][C]([C][C]([C]([C])[O])[C]1[C])[O];179.0951:[C]1[C][C][C][C]2[C]([C]=[C]C(C12[C])=O)[O] 446.33960995199993 CNP0244519 C28H46O4 57.0703:[C4H8]+H+;69.0702:[C5H9]+;71.0854:[C5H9+H]+H+;85.064:[C5H9O]+;85.1009:[C6H11+H]+H+;86.1043:[C6H11+2H]+H+;94.0355:[C6H8O-2H]+;95.0851:[C7H11]+;99.1179:[C7H13+H]+H+;121.0281:[C7H7O2-2H]+;121.101:[C9H15-2H]+;141.0909:[C8H12O2]+H+;141.1637:[C10H18+2H]+H+;155.1046:[C9H15O2]+;179.0951:[C11H13O2+H]+H+ UHFFFAOYSA XHFAXVFEJWTPSR 15.146471992417888 57.0703_10.6;69.0702_7.8;71.0854_24.3;85.064_6.7;85.1009_51.4;86.1043_6.4;94.0355_6.1;95.0851_11.3;99.1179_11.8;121.0281_27.1;121.101_6.1;141.0909_9.4;141.1637_38.5;155.1046_7.4;179.0951_6.0 15 32 1844 1844_CNP0244519 0.3777512538696824 0.2197846772690937 InChI=1S/C28H46O4/c1-14(2)15(3)7-8-16(4)19-9-10-20-18-13-22(30)21-11-17(29)12-23(31)28(21,6)24(18)25-26(32-25)27(19,20)5/h14,16-26,29-31H,3,7-13H2,1-2,4-6H3 696.0;348.0;448.0;1392.0;448.0;1160.0;1044.0;448.0;1244.0;1056.0;1508.0;1056.0;696.0;1156.0 2 57.0703:[C]([C])[C][C];69.0702:[C]([C])([C])[C]=[C];71.0854:[C]([C])([C])[C]=[C];85.064:[C]([C][C][O])[C][C];85.1009:[C]([C])([C])C(=[C])[C];86.1043:[C][C][C][C]([C])[C];95.0851:[C]([C][C]=[C])[C]([C])[C];99.1179:[C][C]C(=[C])[C]([C])[C];121.101:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;141.0909:[C]1[C][C]([C][O])[C]([C])[C]([C]1)[O];141.1637:[C]([C][C][C]([C])[C])[C]([C])[C][C];155.1046:[C]1[C][C]([C]([C])[O])[C]([C])[C]([C]1)[O];173.1166:[C]1([C][C]([C]([C])[O])[C]([C])[C]([C]1)[O])[O];179.0951:[C]1[C][C]2[C]([C][C][C]C2([C])[C]([C]1)[O])[O] 446.33960995199993 CNP0018108 C28H46O4 57.0703:[C4H8]+H+;69.0702:[C5H9]+;71.0854:[C5H9+H]+H+;85.064:[C5H8O]+H+;85.1009:[C6H11+H]+H+;86.1043:[C6H11+2H]+H+;95.0851:[C7H11]+;99.1179:[C7H13+H]+H+;121.101:[C9H15-2H]+;141.0909:[C8H12O2]+H+;141.1637:[C10H18+2H]+H+;155.1046:[C9H14O2]+H+;173.1166:[C9H16O3]+H+;179.0951:[C11H16O2-H]+ UHFFFAOYSA LCSOPIBBIPVMLB 15.07116337076563 57.0703_10.6;69.0702_7.8;71.0854_24.3;85.064_6.7;85.1009_51.4;86.1043_6.4;95.0851_11.3;99.1179_11.8;121.101_6.1;141.0909_9.4;141.1637_38.5;155.1046_7.4;173.1166_12.1;179.0951_6.0 14 32 1844 1844_CNP0018108 0.3456229957534741 0.2193501919665428 InChI=1S/C28H46O4/c1-17(2)18(3)7-8-19(4)21-9-10-22-23-15-24(30)28(32)16-20(29)11-12-26(28,6)27(23,31)14-13-25(21,22)5/h15,17,19-22,24,29-32H,3,7-14,16H2,1-2,4-6H3 696.0;348.0;448.0;1392.0;448.0;1160.0;1044.0;448.0;1392.0;1244.0;1056.0;1508.0;1420.0;1060.0;1492.0 2 57.0703:[C]([C])[C][C];69.0702:[C]([C])([C])[C]=[C];71.0854:[C]([C])([C])[C]=[C];85.064:[C]([C][C][O])[C][C];85.1009:[C]([C])([C])C(=[C])[C];86.1043:[C][C][C][C]([C])[C];95.0851:[C]([C][C]=[C])[C]([C])[C];99.1179:[C][C]C(=[C])[C]([C])[C];117.054:[C]([C])([C][C]([C][O])[O])[O];121.101:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;141.0909:[C]1[C][C][C]C([C][O])([C]1[C])[O];141.1637:[C]([C][C][C]([C])[C])[C]([C])[C][C];155.1046:[C]1[C][C][C]C([C]([C])[O])([C]1[C])[O];173.1166:[C]1[C][C]([C]C([C]([C])[O])([C]1[C])[O])[O];179.0951:[C]([C])[C]1C(=[C][C][O])[C]([C][C][C]1[C])[O] 446.33960995199993 CNP0116426 C28H46O4 57.0703:[C4H8]+H+;69.0702:[C5H9]+;71.0854:[C5H9+H]+H+;85.064:[C5H9O]+;85.1009:[C6H11+H]+H+;86.1043:[C6H11+2H]+H+;95.0851:[C7H11]+;99.1179:[C7H13+H]+H+;117.054:[C5H9O3]+;121.101:[C9H15-2H]+;141.0909:[C8H12O2]+H+;141.1637:[C10H18+2H]+H+;155.1046:[C9H13O2+H]+H+;173.1166:[C9H15O3+H]+H+;179.0951:[C11H16O2-H]+ UHFFFAOYSA HEKSXMVJDVSVQA 15.041369669683718 57.0703_10.6;69.0702_7.8;71.0854_24.3;85.064_6.7;85.1009_51.4;86.1043_6.4;95.0851_11.3;99.1179_11.8;117.054_9.0;121.101_6.1;141.0909_9.4;141.1637_38.5;155.1046_7.4;173.1166_12.1;179.0951_6.0 15 32 1844 1844_CNP0116426 0.3482584831911535 0.2173470997043918 InChI=1S/C28H46O4/c29-28(30)20-18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19-25-21-22-26-27(23-25)32-24-31-26/h21-23H,1-20,24H2,(H,29,30) 696.0;696.0;696.0;808.0;696.0;796.0;1168.0;1268.0;896.0;696.0;348.0;1572.0;696.0;448.0 2 57.0703:[C]([C])[C][C];69.0702:[C]([C])[C][C][C];71.0854:[C]([C])[C][C][C];85.064:[C]([C])[C][C][C]=O;85.1009:[C]([C])[C][C][C][C];86.1043:[C]([C])[C][C][C][C];93.0344:[c]1[c][c][c][c]c1[O];94.0355:[c]1[c][c][c][c]c1[O];95.0851:[C]([C])[C][C][C][C][C];99.1179:[C]([C])[C][C][C][C][C];121.0281:[c]1[c][c][c]c2c1O[C]O2;121.101:[C]([C])[C][C][C]c([c][c])[c];141.1637:[C]([C])[C][C][C][C][C][C][C][C];179.0951:[C]([C])[C][C]c1[c][c]c2c([c]1)O[C]O2 446.33960995199993 CNP0080338 C28H46O4 57.0703:[C4H8]+H+;69.0702:[C5H9]+;71.0854:[C5H10]+H+;85.064:[C5H7O+H]+H+;85.1009:[C6H12]+H+;86.1043:[C6H12+H]+H+;93.0344:[C6H3O+H]+H+;94.0355:[C6H3O+2H]+H+;95.0851:[C7H13-2H]+;99.1179:[C7H14]+H+;121.0281:[C7H5O2]+;121.101:[C9H13]+;141.1637:[C10H20]+H+;179.0951:[C11H13O2+H]+H+ UHFFFAOYSA KLBSBBUHUGIULX 14.904012820677211 57.0703_10.6;69.0702_7.8;71.0854_24.3;85.064_6.7;85.1009_51.4;86.1043_6.4;93.0344_6.0;94.0355_6.1;95.0851_11.3;99.1179_11.8;121.0281_27.1;121.101_6.1;141.1637_38.5;179.0951_6.0 14 32 1844 1844_CNP0080338 0.3462729007014407 0.2169469785711009 InChI=1S/C28H46O4/c1-16(2)17(3)7-8-18(4)21-9-10-22-20-14-25(31)28(32)15-19(29)13-24(30)27(28,6)23(20)11-12-26(21,22)5/h16,18-23,25,29,31-32H,3,7-15H2,1-2,4-6H3 696.0;348.0;448.0;1392.0;448.0;1160.0;1044.0;448.0;1392.0;1256.0;1244.0;1392.0;1508.0;1392.0;1639.0 2 57.0703:[C]([C])[C][C];69.0702:[C]([C])([C])[C]=[C];71.0854:[C]([C])([C])[C]=[C];85.064:[C]([C][C][O])[C][C];85.1009:[C]([C])([C])C(=[C])[C];86.1043:[C][C][C][C]([C])[C];95.0851:[C]([C][C]=[C])[C]([C])[C];99.1179:[C][C]C(=[C])[C]([C])[C];117.054:[C]([C][C]([C]([C])[O])[O])[O];121.0281:[C]1[C]C([C]([C])[C]([C]1)[O])=O;121.101:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;141.0909:[C]1[C][C]([C]([C]([C])[C]1[C])[O])[O];141.1637:[C]([C][C][C]([C])[C])[C]([C])[C][C];155.1046:[C][C][C]1[C][C][C]([C]([C]1[C])[O])[O];173.1166:[C]1([C][C][C]([C])C([C]1)([C]([C])[O])[O])[O] 446.339609952 CNP0124073 C28H46O4 57.0703:[C4H8]+H+;69.0702:[C5H9]+;71.0854:[C5H9+H]+H+;85.064:[C5H8O]+H+;85.1009:[C6H11+H]+H+;86.1043:[C6H11+2H]+H+;95.0851:[C7H11]+;99.1179:[C7H13+H]+H+;117.054:[C5H9O3]+;121.0281:[C7H7O2-2H]+;121.101:[C9H15-2H]+;141.0909:[C8H12O2]+H+;141.1637:[C10H18+2H]+H+;155.1046:[C9H14O2]+H+;173.1166:[C9H14O3+2H]+H+ UHFFFAOYSA MCQZOFFNRLHOQF 14.876575553244145 57.0703_10.6;69.0702_7.8;71.0854_24.3;85.064_6.7;85.1009_51.4;86.1043_6.4;95.0851_11.3;99.1179_11.8;117.054_9.0;121.0281_27.1;121.101_6.1;141.0909_9.4;141.1637_38.5;155.1046_7.4;173.1166_12.1 15 32 1844 1844_CNP0124073 0.34531244492926827 0.2141541961837414 InChI=1S/C28H46O4/c1-16(2)17(3)7-8-18(4)20-9-10-21-22-14-24(30)23-13-19(29)11-12-27(23,6)28(22,32)25(31)15-26(20,21)5/h14,16,18-21,23-25,29-32H,3,7-13,15H2,1-2,4-6H3 696.0;348.0;448.0;1392.0;448.0;1160.0;1044.0;448.0;1244.0;796.0;1508.0;960.0;1392.0;1044.0 2 57.0703:[C]([C])[C][C];69.0702:[C]([C])([C])[C]=[C];71.0854:[C]([C])([C])[C]=[C];85.064:[C]([C][C][O])[C][C];85.1009:[C]([C])([C])C(=[C])[C];86.1043:[C][C][C][C]([C])[C];95.0851:[C]([C][C]=[C])[C]([C])[C];99.1179:[C][C]C(=[C])[C]([C])[C];121.101:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;141.0909:[C]1[C][C]([C][C]([C][O])[C]1[C])[O];141.1637:[C]([C][C][C]([C])[C])[C]([C])[C][C];155.1046:[C]1[C][C]([C][C]([C]([C])[O])[C]1[C])[O];173.1166:[C]([C][C]([C])[O])[C]([C])[C]([C]([C])[O])[O];179.0951:[C]1[C][C]C2([C])[C][C]([C](C(=[C])[C]12)[O])[O] 446.33960995199993 CNP0429475 C28H46O4 57.0703:[C4H8]+H+;69.0702:[C5H9]+;71.0854:[C5H9+H]+H+;85.064:[C5H9O]+;85.1009:[C6H11+H]+H+;86.1043:[C6H11+2H]+H+;95.0851:[C7H11]+;99.1179:[C7H13+H]+H+;121.101:[C9H15-2H]+;141.0909:[C8H14O2-H]+;141.1637:[C10H18+2H]+H+;155.1046:[C9H15O2]+;173.1166:[C9H16O3]+H+;179.0951:[C11H15O2]+ UHFFFAOYSA HGKKMDQVDVBKFC 14.685067755057837 57.0703_10.6;69.0702_7.8;71.0854_24.3;85.064_6.7;85.1009_51.4;86.1043_6.4;95.0851_11.3;99.1179_11.8;121.101_6.1;141.0909_9.4;141.1637_38.5;155.1046_7.4;173.1166_12.1;179.0951_6.0 14 32 1844 1844_CNP0429475 0.3449193771505286 0.2058992357420157 InChI=1S/C28H46O4/c1-17(2)18(3)6-7-19(4)22-8-9-23-25-24(31)15-20-14-21(30)10-11-27(20,16-29)28(25,32)13-12-26(22,23)5/h15,17,19,21-25,29-32H,3,6-14,16H2,1-2,4-5H3 696.0;348.0;448.0;1392.0;448.0;1160.0;1508.0;1408.0;1044.0;448.0;1244.0;696.0;1508.0;1392.0;1244.0 2 57.0703:[C]([C])[C][C];69.0702:[C]([C])([C])[C]=[C];71.0854:[C]([C])([C])[C]=[C];85.064:[C]([C])[C][C][C][O];85.1009:[C]([C])([C])C(=[C])[C];86.1043:[C][C][C][C]([C])[C];93.0344:[C]1[C][C]([C][C][C]1)[O];94.0355:[C]1[C][C]([C][C][C]1)[O];95.0851:[C]([C][C]=[C])[C]([C])[C];99.1179:[C][C]C(=[C])[C]([C])[C];121.101:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;141.0909:[C]1[C][C]([C]C(=[C])[C]1[C][O])[O];141.1637:[C]([C][C][C]([C])[C])[C]([C])[C][C];173.1166:[C]([C][C]([C])[O])[C]([C][O])[C]([C][C])[O];179.0951:[C]1[C][C]C2([C])[C][C][C]([C]([C]12)[C][O])[O] 446.33960995199993 CNP0107625 C28H46O4 57.0703:[C4H8]+H+;69.0702:[C5H9]+;71.0854:[C5H9+H]+H+;85.064:[C5H8O]+H+;85.1009:[C6H11+H]+H+;86.1043:[C6H11+2H]+H+;93.0344:[C6H7O-2H]+;94.0355:[C6H7O-H]+;95.0851:[C7H11]+;99.1179:[C7H13+H]+H+;121.101:[C9H15-2H]+;141.0909:[C8H12O2]+H+;141.1637:[C10H18+2H]+H+;173.1166:[C9H16O3]+H+;179.0951:[C11H17O2-2H]+ UHFFFAOYSA HZSADHSTTKALKQ 14.119005284360066 57.0703_10.6;69.0702_7.8;71.0854_24.3;85.064_6.7;85.1009_51.4;86.1043_6.4;93.0344_6.0;94.0355_6.1;95.0851_11.3;99.1179_11.8;121.101_6.1;141.0909_9.4;141.1637_38.5;173.1166_12.1;179.0951_6.0 15 32 1844 1844_CNP0107625 0.34322771629339416 0.20394210219803 InChI=1S/C28H46O4/c1-8-25(4)11-9-12-26(5)21(25)10-13-27(6)22-14-20(31)19(17(2)29)16-28(22,7)24(15-23(26)27)32-18(3)30/h19-24,31H,8-16H2,1-7H3 696.0;796.0;696.0;1256.0;696.0;796.0;1256.0;1492.0;696.0;1244.0;1144.0;1492.0;696.0;1592.0;1256.0 2 57.0703:[C]([C])[C][C];69.0702:[C]([C])[C]([C])[C];71.0854:[C]([C])[C]([C])[C];85.064:C([C])([C][C][C])=O;85.1009:[C]([C])[C]([C])[C][C];86.1043:[C]([C])[C]([C])[C][C];94.0355:C([C])([C]([C])[C][C])=O;95.0851:[C]([C])[C]([C])[C][C][C];99.1179:[C]([C])[C]([C])[C][C][C];121.101:[C]1[C][C][C]([C])[C]C1([C])[C];141.0909:[C]1([C][C]([C])[C][C][C]1[O])[C]=O;141.1637:[C]([C])C([C])([C][C][C])[C][C][C];155.1046:C([C])([C]1[C][C]([C])[C][C][C]1[O])=O;173.1166:C([C])(=O)O[C]C([C])([C])[C][C][C][O];179.0951:C([C])([C]1[C]C([C])([C][C][C]1[O])[C][C])=O 446.33960995199993 CNP0278752 C28H46O4 57.0703:[C4H8]+H+;69.0702:[C5H10-H]+;71.0854:[C5H10]+H+;85.064:[C5H6O+2H]+H+;85.1009:[C6H12]+H+;86.1043:[C6H12+H]+H+;94.0355:[C6H8O-2H]+;95.0851:[C7H12-H]+;99.1179:[C7H14]+H+;121.101:[C9H15-2H]+;141.0909:[C8H11O2+H]+H+;141.1637:[C10H19+H]+H+;155.1046:[C9H14O2]+H+;173.1166:[C9H14O3+2H]+H+;179.0951:[C11H17O2-2H]+ UHFFFAOYSA QYCIWRABWJCETB 13.98479993507768 57.0703_10.6;69.0702_7.8;71.0854_24.3;85.064_6.7;85.1009_51.4;86.1043_6.4;94.0355_6.1;95.0851_11.3;99.1179_11.8;121.101_6.1;141.0909_9.4;141.1637_38.5;155.1046_7.4;173.1166_12.1;179.0951_6.0 15 32 1844 1844_CNP0278752 0.3597511347422958 0.1998686449603968 InChI=1S/C28H46O4/c1-16(2)17(3)7-8-18(4)21-9-10-22-20-14-25(31)28(32)15-19(29)13-24(30)27(28,6)23(20)11-12-26(21,22)5/h16,18-24,29-30,32H,3,7-15H2,1-2,4-6H3 696.0;348.0;448.0;1392.0;448.0;1160.0;1592.0;1044.0;448.0;1392.0;1244.0;1492.0;1508.0;1492.0;1492.0 2 57.0703:[C]([C])[C][C];69.0702:[C]([C])([C])[C]=[C];71.0854:[C]([C])([C])[C]=[C];85.064:[C]([C])[C]([C])[C][O];85.1009:[C]([C])([C])C(=[C])[C];86.1043:[C][C][C][C]([C])[C];94.0355:[C][C][C][C][C][C]=O;95.0851:[C]([C][C]=[C])[C]([C])[C];99.1179:[C][C]C(=[C])[C]([C])[C];117.054:[C]([C][C][O])([C][C][O])[O];121.101:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;141.0909:[C]([C][C]([C]([C])[C][C])[O])([C])[O];141.1637:[C]([C][C][C]([C])[C])[C]([C])[C][C];155.1046:[C][C][C][C]([C])[C]([C][C]([C])[O])[O];173.1166:[C]1([C][C](C([C])([C][C])[C]([C]1)[O])[O])[O] 446.33960995199993 CNP0269047 C28H46O4 57.0703:[C4H8]+H+;69.0702:[C5H9]+;71.0854:[C5H9+H]+H+;85.064:[C5H8O]+H+;85.1009:[C6H11+H]+H+;86.1043:[C6H11+2H]+H+;94.0355:[C6H8O-2H]+;95.0851:[C7H11]+;99.1179:[C7H13+H]+H+;117.054:[C5H9O3]+;121.101:[C9H15-2H]+;141.0909:[C8H14O2-H]+;141.1637:[C10H18+2H]+H+;155.1046:[C9H16O2-H]+;173.1166:[C9H15O3+H]+H+ UHFFFAOYSA RQXFIFSIGRFXOD 13.705473185483427 57.0703_10.6;69.0702_7.8;71.0854_24.3;85.064_6.7;85.1009_51.4;86.1043_6.4;94.0355_6.1;95.0851_11.3;99.1179_11.8;117.054_9.0;121.101_6.1;141.0909_9.4;141.1637_38.5;155.1046_7.4;173.1166_12.1 15 32 1844 1844_CNP0269047 0.33743819630072336 0.1991901554816319 InChI=1S/C28H46O4/c1-8-25(3)11-9-12-26(4)18(25)10-13-27(5)19(26)15-21(30)28(6)20(27)14-17(29)22-16(2)32-24(31-7)23(22)28/h16-20,22-24,29H,8-15H2,1-7H3 696.0;796.0;696.0;1392.0;696.0;796.0;1592.0;1492.0;696.0;1244.0;1056.0;1492.0;1392.0;1492.0;1156.0 2 57.0703:[C]([C])[C][C];69.0702:[C]([C])[C]([C])[C];71.0854:[C]([C])[C]([C])[C];85.064:[C]([C][C][C][C])[O];85.1009:[C]([C])[C]([C])[C][C];86.1043:[C]([C])[C]([C])[C][C];94.0355:[C]([C][C]=O)[C]([C])[C];95.0851:[C]([C])[C]([C])[C][C][C];99.1179:[C]([C])[C]([C])[C][C][C];121.101:[C]1[C][C][C]([C])[C]C1([C])[C];141.0909:[C]1([C])[C]([C][C])[C][C](O[C])O1;141.1637:[C]([C])C([C])([C][C][C])[C][C][C];155.1046:[C]1([C])[C][C]([C](O[C])O1)[C]([C])[C];173.1166:[C]1([C])[C]([C][O])[C]([C](O[C])O1)[C][C];179.0951:[C]1([C])[C]2[C][C][C][C]([C])[C]2[C](O[C])O1 446.33960995199993 CNP0431208 C28H46O4 57.0703:[C4H8]+H+;69.0702:[C5H10-H]+;71.0854:[C5H10]+H+;85.064:[C5H8O]+H+;85.1009:[C6H12]+H+;86.1043:[C6H12+H]+H+;94.0355:[C6H8O-2H]+;95.0851:[C7H12-H]+;99.1179:[C7H14]+H+;121.101:[C9H15-2H]+;141.0909:[C8H12O2]+H+;141.1637:[C10H19+H]+H+;155.1046:[C9H14O2]+H+;173.1166:[C9H15O3+H]+H+;179.0951:[C11H16O2-H]+ UHFFFAOYSA LRVSOYBTZKMULO 13.658947531798791 57.0703_10.6;69.0702_7.8;71.0854_24.3;85.064_6.7;85.1009_51.4;86.1043_6.4;94.0355_6.1;95.0851_11.3;99.1179_11.8;121.101_6.1;141.0909_9.4;141.1637_38.5;155.1046_7.4;173.1166_12.1;179.0951_6.0 15 32 1844 1844_CNP0431208 0.3370088323687481 0.1954373968024516 InChI=1S/C28H46O4/c1-17(2)18(3)15-22(30)19(4)21-7-8-23-25(21,5)11-10-24-26(6)12-9-20(29)16-27(26,31)13-14-28(23,24)32/h13-14,17-21,23-24,29,31-32H,7-12,15-16H2,1-6H3 696.0;796.0;348.0;1144.0;348.0;348.0;1592.0;1044.0;1191.0;1244.0;960.0;1639.0;696.0;1056.0 2 57.0703:[C]([C])[C][C];69.0702:[C]([C])[C]([C])[C];71.0854:[C]([C])([C])[C][C];85.064:[C]([C])([C])C([C])=O;85.1009:[C]([C])([C])[C]([C])[C];86.1043:[C]([C])([C])[C]([C])[C];94.0355:[C]=[C]C([C])([C][C])[O];95.0851:[C]1[C][C]C([C])([C])[C]1;99.1179:[C]([C])([C])[C]([C])[C][C];121.101:[C]1[C][C]([C][C])C([C])([C])[C]1;141.0909:[C]1[C][C]([C]C([C])([C]1[C])[O])[O];141.1637:[C]([C])([C])[C]([C])[C][C][C]([C])[C];155.1046:[C]1[C][C]([C]C([C]=[C])([C]1[C])[O])[O];179.0951:[C]1[C][C][C]C2([C]=[C][C]([C]C12[C])[O])[O] 446.33960995199993 CNP0328310 C28H46O4 57.0703:[C4H8]+H+;69.0702:[C5H10-H]+;71.0854:[C5H11]+;85.064:[C5H7O+H]+H+;85.1009:[C6H13]+;86.1043:[C6H13]+H+;94.0355:[C6H8O-2H]+;95.0851:[C7H11]+;99.1179:[C7H13+H]+H+;121.101:[C9H15-2H]+;141.0909:[C8H13O2]+;141.1637:[C10H18+2H]+H+;155.1046:[C9H14O2]+H+;179.0951:[C11H14O2]+H+ UHFFFAOYSA ZRGWVHMNUYCRPZ 13.401611852861826 57.0703_10.6;69.0702_7.8;71.0854_24.3;85.064_6.7;85.1009_51.4;86.1043_6.4;94.0355_6.1;95.0851_11.3;99.1179_11.8;121.101_6.1;141.0909_9.4;141.1637_38.5;155.1046_7.4;179.0951_6.0 14 32 1844 1844_CNP0328310 0.35810905511563823 0.1945566145308705 InChI=1S/C28H46O4/c1-15(2)16(3)7-8-17(4)19-9-10-20-23-21(11-12-26(19,20)5)27(6)22(30)13-18(29)14-28(27)25(32-28)24(23)31/h15,17-25,29-31H,3,7-14H2,1-2,4-6H3 696.0;348.0;448.0;1392.0;448.0;1160.0;1044.0;448.0;1404.0;1244.0;1404.0;1508.0;1404.0;1616.0 2 57.0703:[C]([C])[C][C];69.0702:[C]([C])([C])[C]=[C];71.0854:[C]([C])([C])[C]=[C];85.064:[C]([C])[C]([C])[C][O];85.1009:[C]([C])([C])C(=[C])[C];86.1043:[C][C][C][C]([C])[C];95.0851:[C]([C][C]=[C])[C]([C])[C];99.1179:[C][C]C(=[C])[C]([C])[C];117.054:[C]([C][C][O])([C][C][O])[O];121.101:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;141.0909:[C]1([C][C](C([C])([C])[C][C]1)[O])[O];141.1637:[C]([C][C][C]([C])[C])[C]([C])[C][C];155.1046:[C]1([C][C](C([C])([C][C])[C][C]1)[O])[O];173.1166:[C]1([C][C]([C]([C])[C]([C]1)[C][C][O])[O])[O] 446.339609952 CNP0166860 C28H46O4 57.0703:[C4H8]+H+;69.0702:[C5H9]+;71.0854:[C5H9+H]+H+;85.064:[C5H8O]+H+;85.1009:[C6H11+H]+H+;86.1043:[C6H11+2H]+H+;95.0851:[C7H11]+;99.1179:[C7H13+H]+H+;117.054:[C5H8O3]+H+;121.101:[C9H15-2H]+;141.0909:[C8H12O2]+H+;141.1637:[C10H18+2H]+H+;155.1046:[C9H14O2]+H+;173.1166:[C9H14O3+2H]+H+ UHFFFAOYSA YOFBMTWCZVDGEM 13.34121449634902 57.0703_10.6;69.0702_7.8;71.0854_24.3;85.064_6.7;85.1009_51.4;86.1043_6.4;95.0851_11.3;99.1179_11.8;117.054_9.0;121.101_6.1;141.0909_9.4;141.1637_38.5;155.1046_7.4;173.1166_12.1 14 32 1844 1844_CNP0166860 0.33670847502360923 0.1902468768562856 InChI=1S/C28H46O4/c1-10-11-13-19(2)14-12-15-21(4)27-23(6)25(28(31-9)32-27)18-20(3)16-17-26(30-8)22(5)24(7)29/h12,14-19,22-23,25-28H,10-11,13H2,1-9H3 348.0;696.0;696.0;808.0;348.0;348.0;1256.0;1156.0;696.0;612.0;796.0;348.0;696.0;796.0 2 57.0703:[C]([C])[C][C];69.0702:[C](=[C])[C]([C])[C];71.0854:[C]([C])[C][C][C];85.064:[C]([C])(C([C])=O)[C];85.1009:[C]([C])[C][C][C][C];86.1043:[C]([C])[C][C][C][C];93.0344:[C]=[C][C]=C([C])[C][O];94.0355:[C]=[C][C]=C([C])[C][O];95.0851:[C](=[C][C]=[C][C])[C][C];99.1179:[C]([C])[C][C][C]([C])[C];121.101:[C]([C])[C]([C])[C]=[C][C]=[C][C];141.0909:[C](=[C])[C]([C]([C])C([C])=O)O[C];155.1046:C([C])(=[C])[C]1[C]([C])[C][C](O[C])O1;179.0951:[C]=[C][C]=C([C])[C]1[C]([C])[C][C](O[C])O1 446.339609952 CNP0120339 C28H46O4 57.0703:[C4H9]+;69.0702:[C5H8]+H+;71.0854:[C5H10]+H+;85.064:[C5H7O+H]+H+;85.1009:[C6H13]+;86.1043:[C6H13]+H+;93.0344:[C6H7O-2H]+;94.0355:[C6H7O-H]+;95.0851:[C7H10]+H+;99.1179:[C7H14]+H+;121.101:[C9H14-H]+;141.0909:[C8H13O2]+;155.1046:[C9H14O2]+H+;179.0951:[C11H16O2-H]+ UHFFFAOYSA YRVMEHJHUWJJNF 13.045685429510174 57.0703_10.6;69.0702_7.8;71.0854_24.3;85.064_6.7;85.1009_51.4;86.1043_6.4;93.0344_6.0;94.0355_6.1;95.0851_11.3;99.1179_11.8;121.101_6.1;141.0909_9.4;155.1046_7.4;179.0951_6.0 14 32 1844 1844_CNP0120339 0.3448812738129004 0.1885561259239586 InChI=1S/C28H46O4/c1-24(2)19-9-14-26(4)20(25(19,3)12-10-21(24)30)16-18(29)23-17(8-13-27(23,26)5)28(6)15-11-22(31-7)32-28/h17-20,22-23,29H,8-16H2,1-7H3 1156.0;1392.0;1492.0;696.0;1492.0;1592.0;1256.0;1492.0;1592.0;1539.0;796.0;1592.0;796.0;1492.0;1244.0 2 57.0703:[C]([C])[C][C];69.0702:[C]([C])[C]([C])[C];71.0854:[C]([C])[C]([C])[C];85.064:C([C])([C]([C])[C])=O;85.1009:[C][C][C][C]([C])[C];86.1043:[C][C][C][C]([C])[C];94.0355:[C]1[C][C]OC1([C])[C];95.0851:[C]([C])[C]([C])[C]([C])[C];99.1179:[C]([C])[C]([C])[C][C][C];121.101:[C]1[C][C]C([C])([C])[C][C]1[C];141.0909:[C]1[C][C](O[C])OC1([C])[C][C];141.1637:[C]([C])[C]([C])[C]([C][C])[C]([C])[C];155.1046:[C][C][C]C1([C])[C][C][C](O[C])O1;173.1166:[C]1[C][C](O[C])OC1([C])[C][C][C][O];179.0951:[C]1[C][C]([C][C]1)C2([C])[C][C][C](O[C])O2 446.33960995199993 CNP0316965 C28H46O4 57.0703:[C4H7+H]+H+;69.0702:[C5H8]+H+;71.0854:[C5H9+H]+H+;85.064:[C5H8O]+H+;85.1009:[C6H11+H]+H+;86.1043:[C6H11+2H]+H+;94.0355:[C6H8O-2H]+;95.0851:[C7H12-H]+;99.1179:[C7H12+2H]+H+;121.101:[C9H14-H]+;141.0909:[C8H14O2-H]+;141.1637:[C10H18+2H]+H+;155.1046:[C9H16O2-H]+;173.1166:[C9H15O3+H]+H+;179.0951:[C11H17O2-2H]+ UHFFFAOYSA XXULJJXWGWVVFM 12.92974657591495 57.0703_10.6;69.0702_7.8;71.0854_24.3;85.064_6.7;85.1009_51.4;86.1043_6.4;94.0355_6.1;95.0851_11.3;99.1179_11.8;121.101_6.1;141.0909_9.4;141.1637_38.5;155.1046_7.4;173.1166_12.1;179.0951_6.0 15 32 1844 1844_CNP0316965 0.33014694872517053 0.1880810152970881 InChI=1S/C28H46O4/c1-16-15-28(32-24(16,2)3)27(6,30)23-22(31-28)14-21-19-8-7-17-13-18(29)9-11-25(17,4)20(19)10-12-26(21,23)5/h16-23,29-30H,7-15H2,1-6H3 1156.0;808.0;708.0;808.0;708.0;808.0;1604.0;1056.0;1592.0;1604.0;1156.0;1056.0;808.0;708.0;1156.0 2 57.0703:[C]([C])([C])[C];69.0702:[C]([C])[C]([C])[C];71.0854:[C]([C])[C]([C])[C];85.064:[C]([C])C([C])([C])[O];85.1009:[C]([C])([C])[C]([C])[C];86.1043:[C]([C])([C])[C]([C])[C];94.0355:[C]1[C][C]([C][C]1[C])[O];95.0851:[C]1[C][C][C][C][C]1[C];99.1179:[C][C][C]([C])[C]([C])[C];117.054:[C]1[C]O[C](C1([C])[O])[O];121.101:[C][C][C]1[C][C][C][C][C]1[C];141.0909:[C]1[C][C]([C]([C])[O])OC1([C])[C];155.1046:[C]1([C])[C][C]([C]([C])[O])OC1([C])[C];173.1166:[C]1([C])[C]C([C]([C])[O])([O])OC1([C])[C];179.0951:[C]1([C])[C]C2([C]([C])[C][C]O2)OC1([C])[C] 446.33960995199993 CNP0328621 C28H46O4 57.0703:[C4H7+H]+H+;69.0702:[C5H10-H]+;71.0854:[C5H10]+H+;85.064:[C5H10O-H]+;85.1009:[C6H12]+H+;86.1043:[C6H12+H]+H+;94.0355:[C6H8O-2H]+;95.0851:[C7H10]+H+;99.1179:[C7H12+2H]+H+;117.054:[C5H6O3+2H]+H+;121.101:[C9H14-H]+;141.0909:[C8H13O2]+;155.1046:[C9H16O2-H]+;173.1166:[C9H16O3]+H+;179.0951:[C11H16O2-H]+ UHFFFAOYSA SSGAJDICBDUXSU 12.897167098738818 57.0703_10.6;69.0702_7.8;71.0854_24.3;85.064_6.7;85.1009_51.4;86.1043_6.4;94.0355_6.1;95.0851_11.3;99.1179_11.8;117.054_9.0;121.101_6.1;141.0909_9.4;155.1046_7.4;173.1166_12.1;179.0951_6.0 15 32 1844 1844_CNP0328621 0.3191295045592663 0.1855816286331679 InChI=1S/C28H46O4/c1-17(2)18(3)7-8-19(4)21-11-14-27(31)23-15-24(30)28(32)16-20(29)9-12-26(28,6)22(23)10-13-25(21,27)5/h7-8,15,17-22,24,29-32H,9-14,16H2,1-6H3 696.0;960.0;348.0;1392.0;612.0;712.0;1044.0;448.0;1392.0;1244.0;1056.0;1392.0;1060.0;1056.0 2 57.0703:[C]([C])[C][C];69.0702:[C]([C])[C]([C])[C];71.0854:[C]([C])([C])[C][C];85.064:[C]([C])([C])[C]([C])[O];85.1009:[C]([C])([C])[C]([C])[C];86.1043:[C]([C])([C])[C]([C])[C];95.0851:[C](=[C])[C]([C])[C][C][C];99.1179:[C]=[C][C]([C])[C]([C])[C];117.054:[C]([C])([C][C]([C][O])[O])[O];121.101:[C](=[C][C]([C])[C][C])[C]([C])[C];141.0909:[C]1[C][C][C]C([C][O])([C]1[C])[O];155.1046:[C]([C])([C][C](C([C])([C])[C][C])[O])[O];173.1166:[C]1[C][C]([C]C([C]([C])[O])([C]1[C])[O])[O];179.0951:[C]1[C][C][C]C2([C]([C]=[C][C]C12[C])[O])[O] 446.33960995199993 CNP0163209 C28H46O4 57.0703:[C4H8]+H+;69.0702:[C5H9]+;71.0854:[C5H11]+;85.064:[C5H8O]+H+;85.1009:[C6H12]+H+;86.1043:[C6H12+H]+H+;95.0851:[C7H11]+;99.1179:[C7H13+H]+H+;117.054:[C5H9O3]+;121.101:[C9H15-2H]+;141.0909:[C8H12O2]+H+;155.1046:[C9H15O2]+;173.1166:[C9H15O3+H]+H+;179.0951:[C11H14O2]+H+ UHFFFAOYSA ARFRYDAESWEWTO 12.725778150215646 57.0703_10.6;69.0702_7.8;71.0854_24.3;85.064_6.7;85.1009_51.4;86.1043_6.4;95.0851_11.3;99.1179_11.8;117.054_9.0;121.101_6.1;141.0909_9.4;155.1046_7.4;173.1166_12.1;179.0951_6.0 14 32 1844 1844_CNP0163209 0.3332649766189686 0.1838921571498778 InChI=1S/C28H46O4/c1-17(2)18(3)7-8-19(4)22-9-10-23(27(22,5)13-14-29)21-16-25(31)24-15-20(30)11-12-28(24,6)26(21)32/h7-8,16-20,22-25,29-31H,9-15H2,1-6H3 696.0;960.0;348.0;1044.0;612.0;712.0;1592.0;1044.0;448.0;1244.0;1244.0;696.0;960.0;808.0 2 57.0703:[C]([C])[C][C];69.0702:[C]([C])[C]([C])[C];71.0854:[C]([C])([C])[C][C];85.064:[C]([C][C]([C])[C])[O];85.1009:[C]([C])([C])[C]([C])[C];86.1043:[C]([C])([C])[C]([C])[C];94.0355:[C]([C])C([C])([C])[C]=O;95.0851:[C](=[C])[C]([C])[C][C][C];99.1179:[C]=[C][C]([C])[C]([C])[C];121.0281:[C]1=[C][C]([C][C]([C])C1=O)[O];121.101:[C](=[C][C]([C])[C][C])[C]([C])[C];141.0909:[C]1[C][C]([C][C]C1([C])[C]=O)[O];155.1046:[C]1[C][C]([C][C]([C]([C])[O])[C]1[C])[O];179.0951:[C]1[C][C][C][C]2[C]([C]=[C]C(C12[C])=O)[O] 446.33960995199993 CNP0386549 C28H46O4 57.0703:[C4H8]+H+;69.0702:[C5H9]+;71.0854:[C5H11]+;85.064:[C5H9O]+;85.1009:[C6H12]+H+;86.1043:[C6H12+H]+H+;94.0355:[C6H8O-2H]+;95.0851:[C7H11]+;99.1179:[C7H13+H]+H+;121.0281:[C7H7O2-2H]+;121.101:[C9H15-2H]+;141.0909:[C8H12O2]+H+;155.1046:[C9H15O2]+;179.0951:[C11H13O2+H]+H+ UHFFFAOYSA XQXLKJKVUPEFQO 12.609927031514864 57.0703_10.6;69.0702_7.8;71.0854_24.3;85.064_6.7;85.1009_51.4;86.1043_6.4;94.0355_6.1;95.0851_11.3;99.1179_11.8;121.0281_27.1;121.101_6.1;141.0909_9.4;155.1046_7.4;179.0951_6.0 14 32 1844 1844_CNP0386549 0.3610768401047691 0.1823594367145615 InChI=1S/C28H46O4/c1-17(2)18(3)7-8-19(4)21-9-10-22-23-15-24(30)28(32)16-20(29)11-12-26(28,6)27(23,31)14-13-25(21,22)5/h7-8,15,17-22,24,29-32H,9-14,16H2,1-6H3 696.0;960.0;348.0;1392.0;612.0;712.0;1044.0;448.0;1392.0;1244.0;1056.0;1420.0;1060.0;1492.0 2 57.0703:[C]([C])[C][C];69.0702:[C]([C])[C]([C])[C];71.0854:[C]([C])([C])[C][C];85.064:[C]([C][C][O])[C][C];85.1009:[C]([C])([C])[C]([C])[C];86.1043:[C]([C])([C])[C]([C])[C];95.0851:[C](=[C])[C]([C])[C][C][C];99.1179:[C]=[C][C]([C])[C]([C])[C];117.054:[C]([C])([C][C]([C][O])[O])[O];121.101:[C](=[C][C]([C])[C][C])[C]([C])[C];141.0909:[C]1[C][C][C]C([C][O])([C]1[C])[O];155.1046:[C]1[C][C][C]C([C]([C])[O])([C]1[C])[O];173.1166:[C]1[C][C]([C]C([C]([C])[O])([C]1[C])[O])[O];179.0951:[C]([C])[C]1C(=[C][C][O])[C]([C][C][C]1[C])[O] 446.33960995199993 CNP0299045 C28H46O4 57.0703:[C4H8]+H+;69.0702:[C5H9]+;71.0854:[C5H11]+;85.064:[C5H9O]+;85.1009:[C6H12]+H+;86.1043:[C6H12+H]+H+;95.0851:[C7H11]+;99.1179:[C7H13+H]+H+;117.054:[C5H9O3]+;121.101:[C9H15-2H]+;141.0909:[C8H12O2]+H+;155.1046:[C9H13O2+H]+H+;173.1166:[C9H15O3+H]+H+;179.0951:[C11H16O2-H]+ UHFFFAOYSA NYMHFYDQBMRBMB 12.504824708780694 57.0703_10.6;69.0702_7.8;71.0854_24.3;85.064_6.7;85.1009_51.4;86.1043_6.4;95.0851_11.3;99.1179_11.8;117.054_9.0;121.101_6.1;141.0909_9.4;155.1046_7.4;173.1166_12.1;179.0951_6.0 14 32 1844 1844_CNP0299045 0.3318744789250226 0.1820457568828118 InChI=1S/C28H46O4/c1-16(2)18(15-29)7-6-17(3)21-8-9-22-20-13-24(31)23-12-19(30)10-11-27(23,4)26(20)25(32)14-28(21,22)5/h13,16-19,21-24,26,29-31H,6-12,14-15H2,1-5H3 696.0;696.0;796.0;796.0;796.0;896.0;908.0;808.0;1244.0;796.0;1244.0;960.0;796.0 2 57.0703:[C][C][C][C];69.0702:[C]([C])([C])[C][C];71.0854:[C]([C])([C])[C][C];85.064:[C]([C])[C]([C])[C][O];85.1009:[C]([C])[C][C]([C])[C];86.1043:[C]([C])[C][C]([C])[C];95.0851:[C]([C])[C]([C])[C]([C])[C];99.1179:[C]([C])[C]([C])[C]([C])[C];121.101:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;141.0909:[C]1[C][C]([C][C]([C][O])[C]1[C])[O];141.1637:[C]([C][C]([C])[C][C])[C][C]([C])[C];155.1046:[C]1[C][C]([C][C]([C]([C])[O])[C]1[C])[O];179.0951:[C]1[C][C]([C][C]2[C]([C]=[C][C]C12[C])[O])[O] 446.33960995199993 CNP0434185 C28H46O4 57.0703:[C4H8]+H+;69.0702:[C5H9]+;71.0854:[C5H9+H]+H+;85.064:[C5H10O-H]+;85.1009:[C6H11+H]+H+;86.1043:[C6H11+2H]+H+;95.0851:[C7H13-2H]+;99.1179:[C7H13+H]+H+;121.101:[C9H15-2H]+;141.0909:[C8H14O2-H]+;141.1637:[C10H18+2H]+H+;155.1046:[C9H15O2]+;179.0951:[C11H16O2-H]+ UHFFFAOYSA SSZZQNXSDLMPKF 12.483314929076505 57.0703_10.6;69.0702_7.8;71.0854_24.3;85.064_6.7;85.1009_51.4;86.1043_6.4;95.0851_11.3;99.1179_11.8;121.101_6.1;141.0909_9.4;141.1637_38.5;155.1046_7.4;179.0951_6.0 13 32 1844 1844_CNP0434185 0.35121611344360465 0.180358521097027 InChI=1S/C28H46O4/c1-16(2)17(3)7-8-18(4)20-9-10-21-23-22(12-13-26(20,21)5)27(6)14-11-19(29)15-28(27,32)25(31)24(23)30/h7-8,10,16-20,22-25,29-32H,9,11-15H2,1-6H3 696.0;960.0;348.0;1392.0;612.0;712.0;1044.0;448.0;1392.0;1044.0;1156.0;1392.0;1256.0;1492.0 2 57.0703:[C]([C])[C][C];69.0702:[C]([C])[C]([C])[C];71.0854:[C]([C])([C])[C][C];85.064:[C]([C][C][O])[C][C];85.1009:[C]([C])([C])[C]([C])[C];86.1043:[C]([C])([C])[C]([C])[C];95.0851:[C](=[C][C][C])[C]([C])[C];99.1179:[C]=[C][C]([C])[C]([C])[C];117.054:[C]([C])([C][C]([C][O])[O])[O];121.101:[C]=1[C][C]([C][C])C([C])([C])[C]1;141.0909:[C]1[C][C][C]C([C][O])([C]1[C])[O];155.1046:[C]1[C][C]([C][C](C1([C])[C][C])[O])[O];173.1166:[C]1[C][C][C]C([C]([C][O])[O])([C]1[C])[O];179.0951:[C]([C])=C1[C]([C][C][C][C]1[C])[C]([C][O])[O] 446.33960995199993 CNP0214072 C28H46O4 57.0703:[C4H8]+H+;69.0702:[C5H9]+;71.0854:[C5H11]+;85.064:[C5H9O]+;85.1009:[C6H12]+H+;86.1043:[C6H12+H]+H+;95.0851:[C7H11]+;99.1179:[C7H13+H]+H+;117.054:[C5H9O3]+;121.101:[C9H13]+;141.0909:[C8H11O2+H]+H+;155.1046:[C9H15O2]+;173.1166:[C9H14O3+2H]+H+;179.0951:[C11H16O2-H]+ UHFFFAOYSA RAPOCBSGSDLPRY 12.367617117525109 57.0703_10.6;69.0702_7.8;71.0854_24.3;85.064_6.7;85.1009_51.4;86.1043_6.4;95.0851_11.3;99.1179_11.8;117.054_9.0;121.101_6.1;141.0909_9.4;155.1046_7.4;173.1166_12.1;179.0951_6.0 14 32 1844 1844_CNP0214072 0.32975952901809463 0.1795567315384709 InChI=1S/C28H46O4/c1-16(2)17(3)7-8-18(4)20-9-10-21-23-22(12-13-26(20,21)5)27(6)14-11-19(29)15-28(27,32)25(31)24(23)30/h7-8,16-20,22,24-25,29-32H,9-15H2,1-6H3 696.0;960.0;348.0;1392.0;612.0;712.0;1044.0;448.0;1392.0;1244.0;1156.0;1392.0;1256.0;1492.0 2 57.0703:[C]([C])[C][C];69.0702:[C]([C])[C]([C])[C];71.0854:[C]([C])([C])[C][C];85.064:[C]([C][C][O])[C][C];85.1009:[C]([C])([C])[C]([C])[C];86.1043:[C]([C])([C])[C]([C])[C];95.0851:[C](=[C])[C]([C])[C][C][C];99.1179:[C]=[C][C]([C])[C]([C])[C];117.054:[C]([C])([C][C]([C][O])[O])[O];121.101:[C](=[C][C]([C])[C][C])[C]([C])[C];141.0909:[C]1[C][C][C]C([C][O])([C]1[C])[O];155.1046:[C]1[C][C]([C][C](C1([C])[C][C])[O])[O];173.1166:[C]1[C][C][C]C([C]([C][O])[O])([C]1[C])[O];179.0951:[C]([C])C1=C([C][C][C][C]1[C])[C]([C][O])[O] 446.33960995199993 CNP0201012 C28H46O4 57.0703:[C4H8]+H+;69.0702:[C5H9]+;71.0854:[C5H11]+;85.064:[C5H9O]+;85.1009:[C6H12]+H+;86.1043:[C6H12+H]+H+;95.0851:[C7H11]+;99.1179:[C7H13+H]+H+;117.054:[C5H9O3]+;121.101:[C9H15-2H]+;141.0909:[C8H11O2+H]+H+;155.1046:[C9H15O2]+;173.1166:[C9H14O3+2H]+H+;179.0951:[C11H16O2-H]+ UHFFFAOYSA WHUHGDKCTXRPAK 12.312636481130795 57.0703_10.6;69.0702_7.8;71.0854_24.3;85.064_6.7;85.1009_51.4;86.1043_6.4;95.0851_11.3;99.1179_11.8;117.054_9.0;121.101_6.1;141.0909_9.4;155.1046_7.4;173.1166_12.1;179.0951_6.0 14 32 1844 1844_CNP0201012 0.3326852770277865 0.1785996831972859 InChI=1S/C28H46O4/c1-16(2)17(3)7-8-18(4)20-9-10-21-23-22(12-13-26(20,21)5)27(6)14-11-19(29)15-28(27,32)25(31)24(23)30/h7-8,16-21,24-25,29-32H,9-15H2,1-6H3 696.0;960.0;348.0;1392.0;612.0;712.0;1044.0;448.0;1392.0;1244.0;1156.0;1592.0;1256.0;1492.0 2 57.0703:[C]([C])[C][C];69.0702:[C]([C])[C]([C])[C];71.0854:[C]([C])([C])[C][C];85.064:[C]([C][C][O])[C][C];85.1009:[C]([C])([C])[C]([C])[C];86.1043:[C]([C])([C])[C]([C])[C];95.0851:[C](=[C])[C]([C])[C][C][C];99.1179:[C]=[C][C]([C])[C]([C])[C];117.054:[C]([C])([C][C]([C][O])[O])[O];121.101:[C](=[C][C]([C])[C][C])[C]([C])[C];141.0909:[C]1[C][C][C]C([C][O])([C]1[C])[O];155.1046:[C]1[C][C]=C([C][C]1[C])[C]([C][O])[O];173.1166:[C]1[C][C][C]C([C]([C][O])[O])([C]1[C])[O];179.0951:[C]([C])[C]1C(=[C][C][C][C]1[C])[C]([C][O])[O] 446.33960995199993 CNP0222964 C28H46O4 57.0703:[C4H8]+H+;69.0702:[C5H9]+;71.0854:[C5H11]+;85.064:[C5H9O]+;85.1009:[C6H12]+H+;86.1043:[C6H12+H]+H+;95.0851:[C7H11]+;99.1179:[C7H13+H]+H+;117.054:[C5H9O3]+;121.101:[C9H15-2H]+;141.0909:[C8H11O2+H]+H+;155.1046:[C9H12O2+2H]+H+;173.1166:[C9H14O3+2H]+H+;179.0951:[C11H16O2-H]+ UHFFFAOYSA JYZONTNDJOOGSM 12.247009376989864 57.0703_10.6;69.0702_7.8;71.0854_24.3;85.064_6.7;85.1009_51.4;86.1043_6.4;95.0851_11.3;99.1179_11.8;117.054_9.0;121.101_6.1;141.0909_9.4;155.1046_7.4;173.1166_12.1;179.0951_6.0 14 32 1844 1844_CNP0222964 0.3312849532267384 0.1781853932230682 InChI=1S/C28H46O4/c1-16(2)17(3)7-8-18(4)20-9-10-21-23-22(12-13-26(20,21)5)27(6)14-11-19(29)15-28(27,32)25(31)24(23)30/h7-8,16-23,25,29,31-32H,9-15H2,1-6H3 696.0;960.0;348.0;1392.0;612.0;712.0;1044.0;448.0;1392.0;1244.0;1056.0;1392.0;1492.0;1492.0 2 57.0703:[C]([C])[C][C];69.0702:[C]([C])[C]([C])[C];71.0854:[C]([C])([C])[C][C];85.064:[C]([C][C][O])[C][C];85.1009:[C]([C])([C])[C]([C])[C];86.1043:[C]([C])([C])[C]([C])[C];95.0851:[C](=[C])[C]([C])[C][C][C];99.1179:[C]=[C][C]([C])[C]([C])[C];117.054:[C]([C])([C][C]([C][O])[O])[O];121.101:[C](=[C][C]([C])[C][C])[C]([C])[C];141.0909:[C]1[C][C][C]C([C][O])([C]1[C])[O];155.1046:[C]1[C][C]([C][C](C1([C])[C][C])[O])[O];173.1166:[C]1[C][C]([C]C([C][O])(C1([C])[C])[O])[O];179.0951:[C]([C])[C]1[C]([C][C][C][C]1[C])C([C][O])=O 446.339609952 CNP0150958 C28H46O4 57.0703:[C4H8]+H+;69.0702:[C5H9]+;71.0854:[C5H11]+;85.064:[C5H9O]+;85.1009:[C6H12]+H+;86.1043:[C6H12+H]+H+;95.0851:[C7H11]+;99.1179:[C7H13+H]+H+;117.054:[C5H9O3]+;121.101:[C9H15-2H]+;141.0909:[C8H12O2]+H+;155.1046:[C9H15O2]+;173.1166:[C9H15O3+H]+H+;179.0951:[C11H16O2-H]+ UHFFFAOYSA GRFJVVZMRWJVBX 12.218600518092662 57.0703_10.6;69.0702_7.8;71.0854_24.3;85.064_6.7;85.1009_51.4;86.1043_6.4;95.0851_11.3;99.1179_11.8;117.054_9.0;121.101_6.1;141.0909_9.4;155.1046_7.4;173.1166_12.1;179.0951_6.0 14 32 1844 1844_CNP0150958 0.3378982157279619 0.1773016247974424 InChI=1S/C28H46O4/c1-16(2)17(3)7-8-18(4)20-9-10-21-25(20,5)13-12-22-26(6)14-11-19(29)15-27(26,31)23(30)24-28(21,22)32-24/h7,16,18-24,29-31H,8-15H2,1-6H3 896.0;696.0;612.0;1392.0;448.0;1244.0;1044.0;448.0;1392.0;1244.0;1056.0;1392.0;1492.0;1492.0 2 57.0703:[C][C]=[C][C];69.0702:[C]([C])C([C])=[C];71.0854:[C]([C])([C])[C][C];85.064:[C]([C][C][O])[C][C];85.1009:[C]([C])([C])C([C])=[C];86.1043:[C][C][C][C]([C])[C];95.0851:[C]([C]=[C][C])[C]([C])[C];99.1179:[C][C]=C([C])[C]([C])[C];117.054:[C]([C])([C][C]([C][O])[O])[O];121.101:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;141.0909:[C]1[C][C][C]C([C][O])([C]1[C])[O];155.1046:[C]1[C][C]([C][C](C1([C])[C][C])[O])[O];173.1166:[C]1[C][C]([C]C([C][O])(C1([C])[C])[O])[O];179.0951:[C]([C])[C]1[C]([C])[C][C][C]C12[C]([C][O])O2 446.33960995199993 CNP0020119 C28H46O4 57.0703:[C4H6+2H]+H+;69.0702:[C5H8]+H+;71.0854:[C5H10]+H+;85.064:[C5H9O]+;85.1009:[C6H11+H]+H+;86.1043:[C6H11+2H]+H+;95.0851:[C7H11]+;99.1179:[C7H13+H]+H+;117.054:[C5H9O3]+;121.101:[C9H15-2H]+;141.0909:[C8H12O2]+H+;155.1046:[C9H15O2]+;173.1166:[C9H15O3+H]+H+;179.0951:[C11H16O2-H]+ UHFFFAOYSA FFOSUSIXHIVRBJ 12.157998393822536 57.0703_10.6;69.0702_7.8;71.0854_24.3;85.064_6.7;85.1009_51.4;86.1043_6.4;95.0851_11.3;99.1179_11.8;117.054_9.0;121.101_6.1;141.0909_9.4;155.1046_7.4;173.1166_12.1;179.0951_6.0 14 32 1844 1844_CNP0020119 0.3374843102847094 0.1757367118937375 InChI=1S/C28H46O4/c1-18(2)28(17-29,32-31)15-10-19(3)23-8-9-24-22-7-6-20-16-21(30)11-13-26(20,4)25(22)12-14-27(23,24)5/h6,17-19,21-25,30-31H,7-16H2,1-5H3 696.0;1044.0;1144.0;708.0;1144.0;1244.0;1508.0;1044.0;1144.0;348.0;1056.0;494.0;348.0 2 57.0703:[C][C][C][C];69.0702:[C][C][C][C][C];71.0854:[C][C][C][C][C];85.064:[C]([C])([C])[C][C]=O;85.1009:[C][C][C][C]([C])[C];86.1043:[C][C][C][C]([C])[C];94.0355:[C]1[C][C]([C][C][C]1)[O];95.0851:[C]1[C][C]C([C])([C])[C]1;99.1179:[C][C][C][C]([C])[C][C];117.054:[C]([C])([C])[C]([C]=O)O[O];121.101:[C][C]=C1[C][C][C][C][C]1[C];155.1046:[C]([C][C][C])C([C]=O)([C]([C])[C])[O];173.1166:[C]([C][C][C])C([C]=O)([C]([C])[C])O[O] 446.339609952 CNP0320794 C28H46O4 57.0703:[C4H8]+H+;69.0702:[C5H9]+;71.0854:[C5H9+H]+H+;85.064:[C5H8O]+H+;85.1009:[C6H11+H]+H+;86.1043:[C6H11+2H]+H+;94.0355:[C6H8O-2H]+;95.0851:[C7H11]+;99.1179:[C7H13+H]+H+;117.054:[C5H9O3]+;121.101:[C9H12]+H+;155.1046:[C9H15O2]+;173.1166:[C9H17O3]+ UHFFFAOYSA YZHMLJWUGIVIOW 12.050688556185948 57.0703_10.6;69.0702_7.8;71.0854_24.3;85.064_6.7;85.1009_51.4;86.1043_6.4;94.0355_6.1;95.0851_11.3;99.1179_11.8;117.054_9.0;121.101_6.1;155.1046_7.4;173.1166_12.1 13 32 1844 1844_CNP0320794 0.3331031119027976 0.1753569943408371 InChI=1S/C28H46O4/c1-17(2)7-8-18(3)22-9-10-23-21-15-25(30)28(31)16-20(32-19(4)29)11-14-27(28,6)24(21)12-13-26(22,23)5/h7-8,17-18,20-25,30-31H,9-16H2,1-6H3 612.0;348.0;448.0;1392.0;896.0;1044.0;448.0;1492.0;1244.0;1056.0;1056.0;1156.0;1256.0 2 57.0703:[C]([C])([C])[C];69.0702:[C]=[C][C]([C])[C];71.0854:[C]=[C][C]([C])[C];85.064:[C]([C][C][O])[C][C];85.1009:[C](=[C][C][C])[C][C];95.0851:[C](=[C][C][C])[C]([C])[C];99.1179:[C](=[C][C]([C])[C])[C][C];117.054:C([C])(=O)O[C][C][C][O];121.101:[C](=[C][C][C])[C]([C])[C][C][C];141.0909:[C]1[C][C][C]C([C][O])([C]1[C])[O];155.1046:[C]1[C][C][C]C([C]([C])[O])([C]1[C])[O];173.1166:[C]1[C][C]([C]C([C]([C])[O])([C]1[C])[O])[O];179.0951:[C]1[C][C][C]C2([C]([C][C][C]C12[C])[O])[O] 446.33960995199993 CNP0211371 C28H46O4 57.0703:[C4H8]+H+;69.0702:[C5H9]+;71.0854:[C5H9+H]+H+;85.064:[C5H8O]+H+;85.1009:[C6H10+2H]+H+;95.0851:[C7H11]+;99.1179:[C7H13+H]+H+;117.054:[C5H7O3+H]+H+;121.101:[C9H15-2H]+;141.0909:[C8H13O2]+;155.1046:[C9H15O2]+;173.1166:[C9H15O3+H]+H+;179.0951:[C11H17O2-2H]+ UHFFFAOYSA ZKBMRRXUUXSAMB 12.024650411281504 57.0703_10.6;69.0702_7.8;71.0854_24.3;85.064_6.7;85.1009_51.4;95.0851_11.3;99.1179_11.8;117.054_9.0;121.101_6.1;141.0909_9.4;155.1046_7.4;173.1166_12.1;179.0951_6.0 13 32 1844 1844_CNP0211371 0.35873569386489446 0.1731644912937117 InChI=1S/C28H46O4/c1-17(2)27(16-32-27)13-8-18(3)21-6-7-22-20-14-24(30)28(31)15-19(29)9-12-26(28,5)23(20)10-11-25(21,22)4/h17-18,20-24,30-31H,6-16H2,1-5H3 696.0;1044.0;1144.0;348.0;1144.0;1244.0;1044.0;1144.0;1492.0;1244.0;1256.0;1604.0;1256.0;1056.0 2 57.0703:[C][C][C][C];69.0702:[C][C][C][C][C];71.0854:[C][C][C][C][C];85.064:[C]([C])([C])[C]1[C]O1;85.1009:[C][C][C][C]([C])[C];86.1043:[C][C][C][C]([C])[C];95.0851:[C]1[C][C]C([C])([C])[C]1;99.1179:[C][C][C][C]([C])[C][C];117.054:C([C])([C][C]([C][O])[O])=O;121.101:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;141.0909:[C]1[C]C([C]C([C])([C]1[C])[O])=O;141.1637:[C]([C][C]([C])[C][C])[C][C]([C])[C];155.1046:[C]1[C]C([C]C([C][C])([C]1[C])[O])=O;179.0951:[C]1[C]C([C]C2([C][C][C][C]C12[C])[O])=O 446.33960995199993 CNP0430193 C28H46O4 57.0703:[C4H8]+H+;69.0702:[C5H9]+;71.0854:[C5H9+H]+H+;85.064:[C5H9O]+;85.1009:[C6H11+H]+H+;86.1043:[C6H11+2H]+H+;95.0851:[C7H11]+;99.1179:[C7H13+H]+H+;117.054:[C5H7O3+H]+H+;121.101:[C9H15-2H]+;141.0909:[C8H10O2+2H]+H+;141.1637:[C10H18+2H]+H+;155.1046:[C9H12O2+2H]+H+;179.0951:[C11H14O2]+H+ UHFFFAOYSA JAYAFRXVQSSHTJ 11.874305209674612 57.0703_10.6;69.0702_7.8;71.0854_24.3;85.064_6.7;85.1009_51.4;86.1043_6.4;95.0851_11.3;99.1179_11.8;117.054_9.0;121.101_6.1;141.0909_9.4;141.1637_38.5;155.1046_7.4;179.0951_6.0 14 32 1844 1844_CNP0430193 0.32488828058566094 0.1677072044529253 InChI=1S/C28H46O4/c1-24(2)12-13-28(15-24)11-8-18-17(22(28)31)6-7-20-25(18,3)10-9-21-26(20,4)14-19(30)23(32)27(21,5)16-29/h6,18-23,29-32H,7-16H2,1-5H3 696.0;796.0;696.0;1392.0;696.0;796.0;1856.0;1592.0;796.0;796.0;1156.0;1044.0;1044.0;696.0 2 57.0703:[C]([C])([C])[C];69.0702:C([C])([C])([C])[C];71.0854:C([C])([C])([C])[C];85.064:[C]([C])[C]([C])[C][O];85.1009:[C][C]C([C])([C])[C];86.1043:[C][C]C([C])([C])[C];93.0344:[C]1[C][C][C][C]([C]1)[O];94.0355:[C][C][C]C(=[C])[C][O];95.0851:[C]1[C]C([C])([C])[C][C]1;117.054:[C]([C][O])([C]([C])[C][O])[O];121.101:[C]1[C]C([C])([C])[C]C1([C])[C];141.0909:[C]1([C][C]([C])[C][C]([C])[C]1[O])[O];155.1046:[C]1([C][C]([C])[C]([C])[C]([C])[C]1[O])[O];173.1166:[C]1([C][C]([C])[C]C([C])([C][O])[C]1[O])[O] 446.339609952 CNP0081192 C28H46O4 57.0703:[C4H8]+H+;69.0702:[C5H10-H]+;71.0854:[C5H10]+H+;85.064:[C5H9O]+;85.1009:[C6H12]+H+;86.1043:[C6H12+H]+H+;93.0344:[C6H7O-2H]+;94.0355:[C6H8O-2H]+;95.0851:[C7H12-H]+;117.054:[C5H10O3-H]+;121.101:[C9H14-H]+;141.0909:[C8H12O2]+H+;155.1046:[C9H14O2]+H+;173.1166:[C9H16O3]+H+ UHFFFAOYSA ICKMIGJLLZQEBK 11.500085939429848 57.0703_10.6;69.0702_7.8;71.0854_24.3;85.064_6.7;85.1009_51.4;86.1043_6.4;93.0344_6.0;94.0355_6.1;95.0851_11.3;117.054_9.0;121.101_6.1;141.0909_9.4;155.1046_7.4;173.1166_12.1 14 32 1844 1844_CNP0081192 0.3243929727552777 0.1662232964072395 InChI=1S/C28H46O4/c1-7-21(29)24-23(31)17(3)28(32-24)15-14-26(5)20-9-8-18-16(2)22(30)11-12-25(18,4)19(20)10-13-27(26,28)6/h16-18,21-24,29-31H,7-15H2,1-6H3 1256.0;1056.0;1256.0;796.0;1592.0;1404.0;1592.0;808.0;1156.0;1056.0;1056.0;696.0;1244.0 2 57.0703:[C]([C])[C][C];69.0702:[C][C][C][C][C];71.0854:[C][C][C][C][C];85.064:[C][C][C]([C][C])[O];85.1009:[C][C][C][C]([C])[C];95.0851:[C]1[C][C]([C])[C]([C])[C]1;99.1179:[C][C][C]([C])[C]([C])[C];117.054:[C]([C])[C]([C]([C][O])[O])[O];121.101:[C]1[C][C][C]([C])[C]([C])[C]1[C];141.0909:[C]([C])[C][C]1[C]([C]([C])[C]O1)[O];155.1046:[C]([C])[C][C]1[C]([C]([C])[C]([C])O1)[O];173.1166:[C]([C])[C]([C]1[C]([C]([C])[C]([C])O1)[O])[O];179.0951:[C]1[C][C]([C])[C]([C])C12[C]([C])[C]([C]O2)[O] 446.33960995199993 CNP0194247 C28H46O4 57.0703:[C4H6+2H]+H+;69.0702:[C5H8]+H+;71.0854:[C5H8+2H]+H+;85.064:[C5H10O-H]+;85.1009:[C6H10+2H]+H+;95.0851:[C7H10]+H+;99.1179:[C7H12+2H]+H+;117.054:[C5H10O3-H]+;121.101:[C9H14-H]+;141.0909:[C8H12O2]+H+;155.1046:[C9H14O2]+H+;173.1166:[C9H16O3]+H+;179.0951:[C11H17O2-2H]+ UHFFFAOYSA RCRAOVCUQYSARF 11.39833079952834 57.0703_10.6;69.0702_7.8;71.0854_24.3;85.064_6.7;85.1009_51.4;95.0851_11.3;99.1179_11.8;117.054_9.0;121.101_6.1;141.0909_9.4;155.1046_7.4;173.1166_12.1;179.0951_6.0 13 32 1844 1844_CNP0194247 0.338347532491181 0.1647914500923527 InChI=1S/C28H46O4/c1-17(19(3)16-29)6-7-18(2)22-8-9-23-21-14-25(31)28(32)15-20(30)10-13-27(28,5)24(21)11-12-26(22,23)4/h6-7,14,17-20,22-25,29-32H,8-13,15-16H2,1-5H3 796.0;708.0;808.0;960.0;896.0;1592.0;708.0;1392.0;908.0;1056.0;1392.0;1060.0;1056.0 2 57.0703:[C]([C])[C][C];69.0702:[C]([C])[C]([C])[C];71.0854:[C]([C])[C]([C])[C];85.064:[C]([C])[C]([C])[C][O];85.1009:[C](=[C][C][C])[C][C];94.0355:[C][C][C][C]=[C][C][O];95.0851:[C]=[C][C]([C])[C]([C])[C];117.054:[C]([C])([C][C]([C][O])[O])[O];121.101:[C](=[C][C]([C])[C]([C])[C])[C][C];141.0909:[C]1[C][C][C]C([C][O])([C]1[C])[O];155.1046:[C]1[C][C]([C][C](C1([C])[C][C])[O])[O];173.1166:[C]1[C][C]([C]C([C]([C])[O])([C]1[C])[O])[O];179.0951:[C]1[C][C][C]C2([C]([C]=[C][C]C12[C])[O])[O] 446.33960995199993 CNP0351482 C28H46O4 57.0703:[C4H7+H]+H+;69.0702:[C5H9]+;71.0854:[C5H9+H]+H+;85.064:[C5H9O]+;85.1009:[C6H10+2H]+H+;94.0355:[C6H8O-2H]+;95.0851:[C7H11]+;117.054:[C5H9O3]+;121.101:[C9H15-2H]+;141.0909:[C8H12O2]+H+;155.1046:[C9H15O2]+;173.1166:[C9H15O3+H]+H+;179.0951:[C11H14O2]+H+ UHFFFAOYSA MLGXWUJUDAONDC 11.300145657590228 57.0703_10.6;69.0702_7.8;71.0854_24.3;85.064_6.7;85.1009_51.4;94.0355_6.1;95.0851_11.3;117.054_9.0;121.101_6.1;141.0909_9.4;155.1046_7.4;173.1166_12.1;179.0951_6.0 13 32 1844 1844_CNP0351482 0.3251387028956416 0.1645751906724373 InChI=1S/C28H46O4/c1-17(7-8-18(2)25(3,4)31)21-9-10-22-20-15-24(30)28(32)16-19(29)11-14-27(28,6)23(20)12-13-26(21,22)5/h7-8,15,17-19,21-24,29-32H,9-14,16H2,1-6H3 896.0;708.0;808.0;960.0;896.0;1592.0;708.0;1392.0;908.0;1056.0;1392.0;1060.0;1056.0 2 57.0703:[C](=[C])[C][C];69.0702:[C]([C])[C]([C])[C];71.0854:[C]([C])[C]([C])[C];85.064:[C]([C])C([C])([C])[O];85.1009:[C](=[C][C][C])[C][C];94.0355:[C][C][C][C]=[C][C][O];95.0851:[C](=[C])[C]([C])[C]([C])[C];117.054:[C]([C])([C][C]([C][O])[O])[O];121.101:[C](=[C][C][C])[C]([C])[C]([C])[C];141.0909:[C]1[C][C][C]C([C][O])([C]1[C])[O];155.1046:[C]1[C][C]([C][C](C1([C])[C][C])[O])[O];173.1166:[C]1[C][C]([C]C([C]([C])[O])([C]1[C])[O])[O];179.0951:[C]1[C][C][C]C2([C]([C]=[C][C]C12[C])[O])[O] 446.33960995199993 CNP0323359 C28H46O4 57.0703:[C4H6+2H]+H+;69.0702:[C5H9]+;71.0854:[C5H9+H]+H+;85.064:[C5H9O]+;85.1009:[C6H10+2H]+H+;94.0355:[C6H8O-2H]+;95.0851:[C7H11]+;117.054:[C5H9O3]+;121.101:[C9H15-2H]+;141.0909:[C8H12O2]+H+;155.1046:[C9H15O2]+;173.1166:[C9H15O3+H]+H+;179.0951:[C11H14O2]+H+ UHFFFAOYSA DSFNMFGLNNWFML 11.285316229585924 57.0703_10.6;69.0702_7.8;71.0854_24.3;85.064_6.7;85.1009_51.4;94.0355_6.1;95.0851_11.3;117.054_9.0;121.101_6.1;141.0909_9.4;155.1046_7.4;173.1166_12.1;179.0951_6.0 13 32 1844 1844_CNP0323359 0.3250453787758236 0.1645628251456788 InChI=1S/C28H46O4/c1-15(2)16(3)7-8-17(4)25-22(31)13-20-24-21(30)12-18-11-19(29)9-10-27(18,5)26(24)23(32)14-28(20,25)6/h12,15,17,19-26,29-32H,3,7-11,13-14H2,1-2,4-6H3 696.0;348.0;448.0;1044.0;448.0;1160.0;1508.0;1044.0;448.0;1244.0;1044.0;696.0;796.0 2 57.0703:[C]([C])[C][C];69.0702:[C]([C])([C])[C]=[C];71.0854:[C]([C])([C])[C]=[C];85.064:[C]([C])([C])[C][C][O];85.1009:[C]([C])([C])C(=[C])[C];86.1043:[C][C][C][C]([C])[C];94.0355:[C]1[C][C]([C][C][C]1)[O];95.0851:[C]([C][C]=[C])[C]([C])[C];99.1179:[C][C]C(=[C])[C]([C])[C];121.101:[C]([C]C(=[C])[C][C])[C]([C])[C];141.0909:[C]1[C][C]([C]C1([C])[C][C][O])[O];155.1046:[C]1[C][C]([C]C(=[C][C][O])[C]1[C])[O];179.0951:[C]1[C][C]([C]C2=[C][C]([C][C]C12[C])[O])[O] 446.339609952 CNP0435134 C28H46O4 57.0703:[C4H8]+H+;69.0702:[C5H9]+;71.0854:[C5H9+H]+H+;85.064:[C5H9O]+;85.1009:[C6H11+H]+H+;86.1043:[C6H11+2H]+H+;94.0355:[C6H8O-2H]+;95.0851:[C7H11]+;99.1179:[C7H13+H]+H+;121.101:[C9H15-2H]+;141.0909:[C8H13O2]+;155.1046:[C9H14O2]+H+;179.0951:[C11H16O2-H]+ UHFFFAOYSA VVKLXTWRXYGASH 11.284468295706915 57.0703_10.6;69.0702_7.8;71.0854_24.3;85.064_6.7;85.1009_51.4;86.1043_6.4;94.0355_6.1;95.0851_11.3;99.1179_11.8;121.101_6.1;141.0909_9.4;155.1046_7.4;179.0951_6.0 13 32 1844 1844_CNP0435134 0.3252987025520801 0.1645446766953794 InChI=1S/C28H46O4/c1-16(2)17(3)9-14-28(6,32)23-8-7-18-24-19(10-12-27(18,23)5)26(4)13-11-21(29)25(31)20(26)15-22(24)30/h15-16,18-19,21-25,29-32H,3,7-14H2,1-2,4-6H3 896.0;348.0;448.0;1044.0;448.0;1160.0;1044.0;448.0;1492.0;908.0;696.0;1492.0;1056.0 2 57.0703:[C]([C])[C]=[C];69.0702:[C]([C])([C])[C]=[C];71.0854:[C]([C])([C])[C]=[C];85.064:[C]([C])C([C])([C])[O];85.1009:[C]([C])([C])C(=[C])[C];86.1043:[C][C][C][C]([C])[C];95.0851:[C]1[C][C]C([C])([C])[C]1;99.1179:[C][C]C(=[C])[C]([C])[C];117.054:[C](=[C][C][O])[C]([C][O])[O];121.101:[C]([C]C(=[C])[C]([C])[C])[C][C];141.0909:[C]1[C][C]([C](C(=[C])[C]1[C])[O])[O];155.1046:[C]1[C][C]([C](C(=[C])C1([C])[C])[O])[O];179.0951:[C]1[C][C][C](C2=[C][C]([C][C]C12[C])[O])[O] 446.33960995199993 CNP0282446 C28H46O4 57.0703:[C4H6+2H]+H+;69.0702:[C5H9]+;71.0854:[C5H9+H]+H+;85.064:[C5H9O]+;85.1009:[C6H11+H]+H+;86.1043:[C6H11+2H]+H+;95.0851:[C7H11]+;99.1179:[C7H13+H]+H+;117.054:[C5H7O3+H]+H+;121.101:[C9H15-2H]+;141.0909:[C8H12O2]+H+;155.1046:[C9H13O2+H]+H+;179.0951:[C11H14O2]+H+ UHFFFAOYSA SGWDQHWPDIZJSV 11.283223812866767 57.0703_10.6;69.0702_7.8;71.0854_24.3;85.064_6.7;85.1009_51.4;86.1043_6.4;95.0851_11.3;99.1179_11.8;117.054_9.0;121.101_6.1;141.0909_9.4;155.1046_7.4;179.0951_6.0 13 32 1844 1844_CNP0282446 0.3245269042488118 0.1643932108277663 InChI=1S/C28H46O4/c1-16(2)17(3)7-12-28(6,32)25-23(31)15-21-24-20(9-11-27(21,25)5)26(4)10-8-19(29)13-18(26)14-22(24)30/h14,16,19-25,29-32H,3,7-13,15H2,1-2,4-6H3 896.0;348.0;448.0;1044.0;448.0;1160.0;1508.0;1392.0;448.0;908.0;1044.0;696.0;796.0 2 57.0703:[C]([C])[C]=[C];69.0702:[C]([C])([C])[C]=[C];71.0854:[C]([C])([C])[C]=[C];85.064:[C]([C])C([C])([C])[O];85.1009:[C]([C])([C])C(=[C])[C];86.1043:[C][C][C][C]([C])[C];94.0355:[C]1[C][C]([C][C][C]1)[O];95.0851:[C]([C])[C]([C])C([C])=[C];99.1179:[C][C]C(=[C])[C]([C])[C];121.101:[C]([C]C(=[C])[C]([C])[C])[C][C];141.0909:[C]([C][C]=[C])C([C])([C][C][O])[O];155.1046:[C]1[C][C]([C]C(=[C][C][O])[C]1[C])[O];179.0951:[C]1[C][C]([C]C2=[C][C]([C][C]C12[C])[O])[O] 446.33960995199993 CNP0129105 C28H46O4 57.0703:[C4H6+2H]+H+;69.0702:[C5H9]+;71.0854:[C5H9+H]+H+;85.064:[C5H9O]+;85.1009:[C6H11+H]+H+;86.1043:[C6H11+2H]+H+;94.0355:[C6H8O-2H]+;95.0851:[C7H10]+H+;99.1179:[C7H13+H]+H+;121.101:[C9H15-2H]+;141.0909:[C8H13O2]+;155.1046:[C9H14O2]+H+;179.0951:[C11H16O2-H]+ UHFFFAOYSA WSMFTAOUFQTYDT 11.272837434415568 57.0703_10.6;69.0702_7.8;71.0854_24.3;85.064_6.7;85.1009_51.4;86.1043_6.4;94.0355_6.1;95.0851_11.3;99.1179_11.8;121.101_6.1;141.0909_9.4;155.1046_7.4;179.0951_6.0 13 32 1844 1844_CNP0129105 0.32537820573343623 0.1609878886487433 InChI=1S/C28H46O4/c1-16(2)17(3)13-24(31)28(6,32)25-23(30)15-22-20-8-7-18-14-19(29)9-11-26(18,4)21(20)10-12-27(22,25)5/h7,16,19-25,29-32H,3,8-15H2,1-2,4-6H3 896.0;348.0;448.0;1044.0;1144.0;448.0;1144.0;1508.0;708.0;1044.0;1056.0;796.0 2 57.0703:[C]([C])[C]=[C];69.0702:[C]([C])([C])[C]=[C];71.0854:[C]([C])([C])[C]=[C];85.064:[C](=[C])[C][C]([C])[O];85.1009:[C]([C])([C])C(=[C])[C];94.0355:[C]1[C][C]([C][C][C]1)[O];95.0851:[C]([C])([C])C(=[C])[C][C];117.054:[C]([C][O])C([C])([C][O])[O];121.101:[C][C]=C1[C][C][C][C][C]1[C];141.0909:[C]([C])C(=[C])[C][C]([C]([C])[O])[O];155.1046:[C]([C])C(=[C])[C][C](C([C])([C])[O])[O];173.1166:[C](=[C])[C][C](C([C])([C][C]([C])[O])[O])[O] 446.33960995199993 CNP0111428 C28H46O4 57.0703:[C4H6+2H]+H+;69.0702:[C5H9]+;71.0854:[C5H9+H]+H+;85.064:[C5H7O+H]+H+;85.1009:[C6H11+H]+H+;94.0355:[C6H8O-2H]+;95.0851:[C7H10]+H+;117.054:[C5H9O3]+;121.101:[C9H12]+H+;141.0909:[C8H14O2-H]+;155.1046:[C9H15O2]+;173.1166:[C9H15O3+H]+H+ UHFFFAOYSA ABAPYVVRZZEXPC 11.039326311038616 57.0703_10.6;69.0702_7.8;71.0854_24.3;85.064_6.7;85.1009_51.4;94.0355_6.1;95.0851_11.3;117.054_9.0;121.101_6.1;141.0909_9.4;155.1046_7.4;173.1166_12.1 12 32 1844 1844_CNP0111428 0.32219147149068084 0.1594727670960606 InChI=1S/C28H46O4/c1-15(2)16(3)25(31)26(32)17(4)20-7-8-21-19-14-24(30)23-13-18(29)9-11-28(23,6)22(19)10-12-27(20,21)5/h15-17,19-23,25-26,31-32H,7-14H2,1-6H3 696.0;1044.0;348.0;796.0;908.0;1244.0;1144.0;1044.0;1244.0;1244.0;1244.0;1244.0;696.0 2 57.0703:[C]([C])[C][C];69.0702:[C][C][C][C][C];71.0854:[C]([C])([C])[C][C];85.064:[C]([C])[C]([C])[C][O];85.1009:[C]([C])([C])[C]([C])[C];93.0344:[C]1[C]C([C][C][C]1)=O;94.0355:[C]1[C]C([C][C][C]1)=O;95.0851:[C]1[C][C]C([C])([C])[C]1;121.0281:[C]1[C]C([C][C]([C]=O)[C]1)=O;121.101:[C]1[C][C]([C][C])C([C])([C])[C]1;141.0909:[C]([C])[C]([C]([C]([C])[C][C])[O])[O];155.1046:[C]([C])[C]([C])[C]([C]([C]([C])[C])[O])[O];179.0951:[C]1[C]C([C][C]2C([C][C][C]C12[C])=O)=O 446.339609952 CNP0294347 C28H46O4 57.0703:[C4H8]+H+;69.0702:[C5H9]+;71.0854:[C5H11]+;85.064:[C5H10O-H]+;85.1009:[C6H10+2H]+H+;93.0344:[C6H7O-2H]+;94.0355:[C6H7O-H]+;95.0851:[C7H11]+;121.0281:[C7H7O2-2H]+;121.101:[C9H15-2H]+;141.0909:[C8H15O2-2H]+;155.1046:[C9H17O2-2H]+;179.0951:[C11H14O2]+H+ UHFFFAOYSA SVBMASFUJDIDJC 10.93543078596936 57.0703_10.6;69.0702_7.8;71.0854_24.3;85.064_6.7;85.1009_51.4;93.0344_6.0;94.0355_6.1;95.0851_11.3;121.0281_27.1;121.101_6.1;141.0909_9.4;155.1046_7.4;179.0951_6.0 13 32 1844 1844_CNP0294347 0.3071591030237301 0.1594727670960606 InChI=1S/C28H46O4/c1-14(2)15(3)25(30)26(31)16(4)18-7-8-19-17-11-22(29)21-12-23-24(32-23)13-28(21,6)20(17)9-10-27(18,19)5/h14-21,23-26,30-31H,7-13H2,1-6H3 696.0;1044.0;348.0;796.0;908.0;1244.0;1144.0;1044.0;1244.0;1244.0;1244.0;1244.0;696.0 2 57.0703:[C]([C])[C][C];69.0702:[C][C][C][C][C];71.0854:[C]([C])([C])[C][C];85.064:[C]([C])[C]([C])[C][O];85.1009:[C]([C])([C])[C]([C])[C];93.0344:[C]1[C][C]2[C]([C][C]1)O2;94.0355:[C]1[C][C]2[C]([C][C]1)O2;95.0851:[C]1[C][C]C([C])([C])[C]1;121.0281:[C]1([C][C]2[C]([C][C]1)O2)[C]=O;121.101:[C]1[C][C]([C][C])C([C])([C])[C]1;141.0909:[C]([C])[C]([C]([C]([C])[C][C])[O])[O];155.1046:[C]([C])[C]([C])[C]([C]([C]([C])[C])[O])[O];179.0951:[C]1[C]C([C]2[C][C]3[C]([C]C2([C])[C]1)O3)=O 446.33960995199993 CNP0294397 C28H46O4 57.0703:[C4H8]+H+;69.0702:[C5H9]+;71.0854:[C5H11]+;85.064:[C5H10O-H]+;85.1009:[C6H10+2H]+H+;93.0344:[C6H7O-2H]+;94.0355:[C6H7O-H]+;95.0851:[C7H11]+;121.0281:[C7H7O2-2H]+;121.101:[C9H15-2H]+;141.0909:[C8H15O2-2H]+;155.1046:[C9H17O2-2H]+;179.0951:[C11H14O2]+H+ UHFFFAOYSA WDGGOKUICSKRHH 10.93543078596936 57.0703_10.6;69.0702_7.8;71.0854_24.3;85.064_6.7;85.1009_51.4;93.0344_6.0;94.0355_6.1;95.0851_11.3;121.0281_27.1;121.101_6.1;141.0909_9.4;155.1046_7.4;179.0951_6.0 13 32 1844 1844_CNP0294397 0.3235591245965036 0.158451670739162 InChI=1S/C28H46O4/c1-17(2)18(3)6-7-19(4)22-8-9-23-26(22,5)12-11-24-27(16-29)13-10-21(30)14-20(27)15-25(31)28(23,24)32/h6-7,15,17-19,21-25,29-32H,8-14,16H2,1-5H3 696.0;960.0;348.0;1392.0;612.0;712.0;1508.0;1408.0;1044.0;448.0;1244.0;696.0;1492.0;1244.0 2 57.0703:[C]([C])[C][C];69.0702:[C]([C])[C]([C])[C];71.0854:[C]([C])([C])[C][C];85.064:[C]([C])[C]([C])[C][O];85.1009:[C]([C])([C])[C]([C])[C];86.1043:[C]([C])([C])[C]([C])[C];93.0344:[C]1[C][C]([C][C][C]1)[O];94.0355:[C]1[C][C]([C][C][C]1)[O];95.0851:[C](=[C])[C]([C])[C][C][C];99.1179:[C]=[C][C]([C])[C]([C])[C];121.101:[C](=[C][C]([C])[C][C])[C]([C])[C];141.0909:[C]1[C][C]([C]C(=[C])[C]1[C][O])[O];155.1046:[C]1[C][C]([C]C(=[C])C1([C][O])[C])[O];179.0951:[C]1[C][C]C2([C])[C][C][C]C([C]12)([C][O])[O] 446.33960995199993 CNP0274562 C28H46O4 57.0703:[C4H8]+H+;69.0702:[C5H9]+;71.0854:[C5H11]+;85.064:[C5H8O]+H+;85.1009:[C6H12]+H+;86.1043:[C6H12+H]+H+;93.0344:[C6H7O-2H]+;94.0355:[C6H7O-H]+;95.0851:[C7H11]+;99.1179:[C7H13+H]+H+;121.101:[C9H15-2H]+;141.0909:[C8H12O2]+H+;155.1046:[C9H13O2+H]+H+;179.0951:[C11H17O2-2H]+ UHFFFAOYSA SYIBODKBOJFRIS 10.865411755510426 57.0703_10.6;69.0702_7.8;71.0854_24.3;85.064_6.7;85.1009_51.4;86.1043_6.4;93.0344_6.0;94.0355_6.1;95.0851_11.3;99.1179_11.8;121.101_6.1;141.0909_9.4;155.1046_7.4;179.0951_6.0 14 32 1844 1844_CNP0274562 0.32231669268740104 0.1583689332914789 InChI=1S/C28H46O4/c1-15(2)16(3)23(30)25-28(6,31)24-22(32-25)14-21-19-8-7-17-13-18(29)9-11-26(17,4)20(19)10-12-27(21,24)5/h7,15-16,18-25,29-31H,8-14H2,1-6H3 696.0;1392.0;348.0;1144.0;796.0;908.0;808.0;1244.0;1508.0;1068.0;1056.0;1256.0 2 57.0703:[C]([C])[C][C];69.0702:[C]([C])[C]([C])[C];71.0854:[C]([C])([C])[C][C];85.064:[C]([C])[C]([C])[C][O];85.1009:[C]([C])([C])[C]([C])[C];94.0355:[C]1[C][C]([C][C][C]1)[O];95.0851:[C]([C])([C])[C]([C])[C][C];121.101:[C][C]=C1[C][C][C][C][C]1[C];141.0909:[C]([C])[C]([C])[C]([C][C]([C])[O])[O];155.1046:[C]1[C][C]2[C]([C]1[C])C([C])([C]O2)[O];173.1166:[C]([C])([C])[C]([C])[C]([C]([C]([C])[O])[O])[O];179.0951:[C]([C])C1([C])[C][C][C]2[C]1C([C])([C]O2)[O] 446.33960995199993 CNP0431327 C28H46O4 57.0703:[C4H8]+H+;69.0702:[C5H8]+H+;71.0854:[C5H11]+;85.064:[C5H10O-H]+;85.1009:[C6H10+2H]+H+;94.0355:[C6H8O-2H]+;95.0851:[C7H11]+;121.101:[C9H12]+H+;141.0909:[C8H15O2-2H]+;155.1046:[C9H13O2+H]+H+;173.1166:[C9H18O3-H]+;179.0951:[C11H17O2-2H]+ UHFFFAOYSA LYUCRTXGPSLVRS 10.8597382499394 57.0703_10.6;69.0702_7.8;71.0854_24.3;85.064_6.7;85.1009_51.4;94.0355_6.1;95.0851_11.3;121.101_6.1;141.0909_9.4;155.1046_7.4;173.1166_12.1;179.0951_6.0 12 32 1844 1844_CNP0431327 0.33477638332378973 0.1566228682024691 InChI=1S/C28H46O4/c1-17(2)18(3)7-8-19(4)22-10-12-27(31)24-23(30)16-20-15-21(29)9-11-25(20,5)28(24,32)14-13-26(22,27)6/h7-8,17-22,24,29,31-32H,9-16H2,1-6H3 696.0;960.0;348.0;1392.0;612.0;712.0;1592.0;1044.0;448.0;1244.0;1144.0;696.0;1056.0 2 57.0703:[C]([C])[C][C];69.0702:[C]([C])[C]([C])[C];71.0854:[C]([C])([C])[C][C];85.064:[C]([C][C]([C])[O])[C];85.1009:[C]([C])([C])[C]([C])[C];86.1043:[C]([C])([C])[C]([C])[C];94.0355:[C]([C][C]=O)[C]([C])[C];95.0851:[C](=[C])[C]([C])[C][C][C];99.1179:[C]=[C][C]([C])[C]([C])[C];121.101:[C](=[C][C]([C])[C][C])[C]([C])[C];141.0909:[C]1[C][C]([C][C]([C][C]=O)[C]1)[O];155.1046:[C]1[C][C]([C][C]([C][C]=O)[C]1[C])[O];179.0951:[C]1[C][C][C][C]2[C]C([C][C](C12[C])[O])=O 446.33960995199993 CNP0072039 C28H46O4 57.0703:[C4H8]+H+;69.0702:[C5H9]+;71.0854:[C5H11]+;85.064:[C5H9O]+;85.1009:[C6H12]+H+;86.1043:[C6H12+H]+H+;94.0355:[C6H8O-2H]+;95.0851:[C7H11]+;99.1179:[C7H13+H]+H+;121.101:[C9H15-2H]+;141.0909:[C8H11O2+H]+H+;155.1046:[C9H14O2]+H+;179.0951:[C11H14O2]+H+ UHFFFAOYSA HYGBHWPLEUKJIK 10.740006371723712 57.0703_10.6;69.0702_7.8;71.0854_24.3;85.064_6.7;85.1009_51.4;86.1043_6.4;94.0355_6.1;95.0851_11.3;99.1179_11.8;121.101_6.1;141.0909_9.4;155.1046_7.4;179.0951_6.0 13 32 1844 1844_CNP0072039 0.33295527439268746 0.1526630654476048 InChI=1S/C28H46O4/c1-5-22-25(32-28(4)13-8-18(16-29)17-31-28)15-24-21-7-6-19-14-20(30)9-11-26(19,2)23(21)10-12-27(22,24)3/h6,18,20-25,29-30H,5,7-17H2,1-4H3 1156.0;1056.0;1156.0;808.0;1492.0;1508.0;1392.0;1492.0;1056.0;1056.0;1044.0;1056.0;696.0 2 57.0703:[C][C][C][C];69.0702:[C]([C])[C][C][C];71.0854:[C]([C])[C][C][C];85.064:[C][C][C]([C][O])[C];85.1009:[C]([C])[C][C]([C])[C];94.0355:[C]1[C][C]([C][C][C]1)[O];95.0851:[C][C]=C([C])[C]([C])[C];99.1179:[C]([C])[C][C]([C])[C][C];117.054:[C]([C][O])[C]O[C]([C])[O];121.101:[C][C]=C1[C][C][C][C][C]1[C];141.0909:[C]1[C][C][C]OC1([C])O[C][C];155.1046:[C]1[C][C]([C])[C]OC1([C])O[C][C];173.1166:[C]1[C][C]([C][O])[C]OC1([C])O[C][C] 446.339609952 CNP0085968 C28H46O4 57.0703:[C4H7+H]+H+;69.0702:[C5H9]+;71.0854:[C5H9+H]+H+;85.064:[C5H10O-H]+;85.1009:[C6H11+H]+H+;94.0355:[C6H8O-2H]+;95.0851:[C7H10]+H+;99.1179:[C7H13+H]+H+;117.054:[C5H9O3]+;121.101:[C9H12]+H+;141.0909:[C8H13O2]+;155.1046:[C9H14O2]+H+;173.1166:[C9H16O3]+H+ UHFFFAOYSA YRUXDYYQHRQPTP 10.46847318307699 57.0703_10.6;69.0702_7.8;71.0854_24.3;85.064_6.7;85.1009_51.4;94.0355_6.1;95.0851_11.3;99.1179_11.8;117.054_9.0;121.101_6.1;141.0909_9.4;155.1046_7.4;173.1166_12.1 13 32 1844 1844_CNP0085968 0.32149109995924474 0.1507289659237471 InChI=1S/C28H46O4/c1-17(16-29)8-13-28(31-5)18(2)25-24(32-28)15-23-21-7-6-19-14-20(30)9-11-26(19,3)22(21)10-12-27(23,25)4/h6,17-18,20-25,29-30H,7-16H2,1-5H3 696.0;708.0;1044.0;808.0;1056.0;1592.0;808.0;1244.0;1508.0;1392.0;1056.0;1044.0 2 57.0703:[C][C][C][C];69.0702:[C][C][C]([C])[C];71.0854:[C][C][C]([C])[C];85.064:[C]([C])[C]([C])O[C];85.1009:[C]([C])[C]([C])[C][C];94.0355:[C]1[C][C]([C][C][C]1)[O];95.0851:[C][C]=C([C])[C]([C])[C];121.101:[C][C]=C1[C][C][C][C][C]1[C];141.0909:[C]1([C])[C][C]([C])OC1([C])O[C];155.1046:[C]([C])C1([C]([C])[C][C]([C])O1)O[C];173.1166:[C]([C][C]([C])[C][O])C([C][C])(O[C])[O];179.0951:[C]1([C])[C]2[C]([C][C][C]2[C])OC1([C])O[C] 446.339609952 CNP0076643 C28H46O4 57.0703:[C4H8]+H+;69.0702:[C5H9]+;71.0854:[C5H9+H]+H+;85.064:[C5H9O]+;85.1009:[C6H10+2H]+H+;94.0355:[C6H8O-2H]+;95.0851:[C7H10]+H+;121.101:[C9H12]+H+;141.0909:[C8H13O2]+;155.1046:[C9H15O2]+;173.1166:[C9H18O3-H]+;179.0951:[C11H17O2-2H]+ UHFFFAOYSA ZHIBERYBFVVFNK 10.33584733189588 57.0703_10.6;69.0702_7.8;71.0854_24.3;85.064_6.7;85.1009_51.4;94.0355_6.1;95.0851_11.3;121.101_6.1;141.0909_9.4;155.1046_7.4;173.1166_12.1;179.0951_6.0 12 32 1844 1844_CNP0076643 0.32675320715699374 0.1484048588056188 InChI=1S/C28H46O4/c1-16(24-15-23(25(30)32-24)26(2,3)31)20-8-9-21-19-7-6-17-14-18(29)10-12-27(17,4)22(19)11-13-28(20,21)5/h6,16,18-25,29-31H,7-15H2,1-5H3 1144.0;1044.0;708.0;1144.0;796.0;348.0;1508.0;1044.0;808.0;1056.0;1044.0 2 57.0703:[C]([C])[C][C];69.0702:[C][C][C][C][C];71.0854:[C][C][C][C][C];85.064:[C]([C])C([C])([C])[O];94.0355:[C]1[C][C]([C][C][C]1)[O];95.0851:[C]1[C][C]C([C])([C])[C]1;117.054:[C]([C]C([C])([C])[O])([O])[O];121.101:[C][C]=C1[C][C][C][C][C]1[C];141.0909:[C]([C])([C][C])[C]1[C][C][C]([O])O1;155.1046:[C]([C])[C]1[C][C]([C]O1)C([C])([C])[O];173.1166:[C]([C])[C]1[C][C]([C]([O])O1)C([C])([C])[O] 446.33960995199993 CNP0360943 C28H46O4 57.0703:[C4H7+H]+H+;69.0702:[C5H9]+;71.0854:[C5H9+H]+H+;85.064:[C5H10O-H]+;94.0355:[C6H8O-2H]+;95.0851:[C7H11]+;117.054:[C5H10O3-H]+;121.101:[C9H12]+H+;141.0909:[C8H13O2]+;155.1046:[C9H15O2]+;173.1166:[C9H17O3]+ UHFFFAOYSA KVYAZGGZMOIATP 10.176477722950912 57.0703_10.6;69.0702_7.8;71.0854_24.3;85.064_6.7;94.0355_6.1;95.0851_11.3;117.054_9.0;121.101_6.1;141.0909_9.4;155.1046_7.4;173.1166_12.1 11 32 1844 1844_CNP0360943 0.32797410059936055 0.139160781340542 InChI=1S/C28H46O4/c1-16(13-22(31)24-25(2,3)32-24)19-9-12-27(5)20(19)15-21(30)23-26(4)10-8-18(29)14-17(26)7-11-28(23,27)6/h16-17,19-24,30-31H,7-15H2,1-6H3 1144.0;1044.0;1144.0;808.0;1144.0;1244.0;1244.0;1144.0;1044.0;1592.0;1244.0;1044.0;796.0;1492.0 2 57.0703:[C]([C])[C][C];69.0702:[C][C][C][C][C];71.0854:[C][C][C][C][C];85.064:[C]1([C])C([C])([C])O1;85.1009:[C][C][C][C]([C])[C];86.1043:[C][C][C][C]([C])[C];93.0344:[C]1[C]C([C][C][C]1)=O;94.0355:[C]1[C]C([C][C][C]1)=O;95.0851:[C]1[C][C][C]([C])[C]1[C];99.1179:[C][C][C]([C])[C]([C])[C];121.101:[C]1[C][C]([C][C])[C]([C])[C]1[C];141.0909:[C]([C][C]([C]1C([C])([C])O1)[O])[C];155.1046:[C]([C])([C][C]([C]1C([C])([C])O1)[O])[C];179.0951:[C]1[C]C([C][C]C1([C])[C][C]([C][C])[O])=O 446.33960995199993 CNP0356702 C28H46O4 57.0703:[C4H7+H]+H+;69.0702:[C5H9]+;71.0854:[C5H9+H]+H+;85.064:[C5H7O+H]+H+;85.1009:[C6H11+H]+H+;86.1043:[C6H11+2H]+H+;93.0344:[C6H7O-2H]+;94.0355:[C6H7O-H]+;95.0851:[C7H11]+;99.1179:[C7H12+2H]+H+;121.101:[C9H15-2H]+;141.0909:[C8H13O2]+;155.1046:[C9H16O2-H]+;179.0951:[C11H16O2-H]+ UHFFFAOYSA QIMPSOXWCKBEBD 9.54258912152848 57.0703_10.6;69.0702_7.8;71.0854_24.3;85.064_6.7;85.1009_51.4;86.1043_6.4;93.0344_6.0;94.0355_6.1;95.0851_11.3;99.1179_11.8;121.101_6.1;141.0909_9.4;155.1046_7.4;179.0951_6.0 14 32 1844 1844_CNP0356702 0.3141226131486801 0.1370824991257397 InChI=1S/C28H46O4/c1-17(2)18(3)6-7-19(4)22-8-9-23-21-14-25(31)28(32)15-20(30)10-13-27(28,16-29)24(21)11-12-26(22,23)5/h6-7,17,19-25,29-32H,3,8-16H2,1-2,4-5H3 896.0;348.0;448.0;1492.0;1392.0;1508.0;1256.0;348.0;1392.0;1044.0;1492.0 2 57.0703:[C]([C])[C]=[C];69.0702:[C]([C])([C])[C]=[C];71.0854:[C]([C])([C])[C]=[C];85.064:[C]([C][C][O])[C][C];85.1009:[C][C][C][C]([C])[C];95.0851:[C]=[C]C(=[C])[C]([C])[C];117.054:[C]([C])([C][C]([C][O])[O])[O];121.101:[C](=[C]C(=[C])[C][C])[C]([C])[C];141.0909:[C]([C][C]([C])[O])[C]([C][O])[C][C];155.1046:[C][C][C][C]([C][C][C]([C])[O])[C][O];173.1166:[C]1[C][C]([C]C([C]([C])[O])([C]1[C])[O])[O] 446.339609952 CNP0147043 C28H46O4 57.0703:[C4H6+2H]+H+;69.0702:[C5H9]+;71.0854:[C5H9+H]+H+;85.064:[C5H8O]+H+;85.1009:[C6H10+2H]+H+;95.0851:[C7H11]+;117.054:[C5H9O3]+;121.101:[C9H13]+;141.0909:[C8H14O2-H]+;155.1046:[C9H16O2-H]+;173.1166:[C9H14O3+2H]+H+ UHFFFAOYSA IJPAWOHKBUAITQ 9.400076316818753 57.0703_10.6;69.0702_7.8;71.0854_24.3;85.064_6.7;85.1009_51.4;95.0851_11.3;117.054_9.0;121.101_6.1;141.0909_9.4;155.1046_7.4;173.1166_12.1 11 32 1844 1844_CNP0147043 0.30729754147332883 0.1368962711589022 InChI=1S/C28H46O4/c1-15(2)16(3)24-25(32-24)28(6,31)23-8-7-19-18-14-22(30)21-13-17(29)9-11-26(21,4)20(18)10-12-27(19,23)5/h10,15-19,21-25,29-31H,7-9,11-14H2,1-6H3 696.0;1056.0;348.0;796.0;1044.0;708.0;808.0;1044.0;1044.0;1168.0;796.0 2 57.0703:[C]([C])[C][C];69.0702:[C]([C])[C]([C])[C];71.0854:[C]([C])([C])[C][C];85.064:[C]([C])[C][C]([C])[O];85.1009:[C]([C])([C])[C]([C])[C];86.1043:[C]([C])([C])[C]([C])[C];95.0851:[C]1[C][C]C([C])([C])[C]1;99.1179:[C]([C])([C])[C]([C])[C][C];141.0909:[C]1[C][C]([C][C]([C][O])[C]1[C])[O];155.1046:[C]1[C][C]([C][C]([C]([C])[O])[C]1[C])[O];179.0951:[C]1[C][C]([C][C]2[C]([C][C]C(=[C])[C]12)[O])[O] 446.33960995199993 CNP0149979 C28H46O4 57.0703:[C4H8]+H+;69.0702:[C5H9]+;71.0854:[C5H11]+;85.064:[C5H9O]+;85.1009:[C6H12]+H+;86.1043:[C6H12+H]+H+;95.0851:[C7H11]+;99.1179:[C7H13+H]+H+;141.0909:[C8H14O2-H]+;155.1046:[C9H16O2-H]+;179.0951:[C11H15O2]+ UHFFFAOYSA LJBWFFAXMMVBPM 9.387306217704984 57.0703_10.6;69.0702_7.8;71.0854_24.3;85.064_6.7;85.1009_51.4;86.1043_6.4;95.0851_11.3;99.1179_11.8;141.0909_9.4;155.1046_7.4;179.0951_6.0 11 32 1844 1844_CNP0149979 0.3272119901515516 0.1313848965358769 InChI=1S/C28H46O4/c1-16(2)17(3)24(31)15-28(6,32)25-8-7-20-19-14-23(30)22-13-18(29)9-11-26(22,4)21(19)10-12-27(20,25)5/h10,16-20,22-23,25,29-30,32H,7-9,11-15H2,1-6H3 696.0;1392.0;348.0;796.0;696.0;1191.0;1291.0;1044.0;1044.0;1191.0;796.0 2 57.0703:[C]([C])[C][C];69.0702:[C]([C])[C]([C])[C];71.0854:[C]([C])([C])[C][C];85.064:[C]([C])[C]([C])[C]=O;85.1009:[C]([C])([C])[C]([C])[C];86.1043:[C]([C])([C])[C]([C])[C];95.0851:[C]1[C][C]C([C])([C])[C]1;99.1179:[C]([C])([C])[C]([C])[C][C];141.0909:[C]1[C][C]([C][C]([C][O])[C]1[C])[O];155.1046:[C]1[C][C]([C][C]([C]([C])[O])[C]1[C])[O];179.0951:[C]1[C][C]([C][C]2[C]([C][C]C(=[C])[C]12)[O])[O] 446.33960995199993 CNP0429498 C28H46O4 57.0703:[C4H8]+H+;69.0702:[C5H8]+H+;71.0854:[C5H11]+;85.064:[C5H8O]+H+;85.1009:[C6H11+H]+H+;86.1043:[C6H11+2H]+H+;95.0851:[C7H11]+;99.1179:[C7H13+H]+H+;141.0909:[C8H14O2-H]+;155.1046:[C9H16O2-H]+;179.0951:[C11H15O2]+ UHFFFAOYSA HIFMMQXBNMUCMW 9.009378018281836 57.0703_10.6;69.0702_7.8;71.0854_24.3;85.064_6.7;85.1009_51.4;86.1043_6.4;95.0851_11.3;99.1179_11.8;141.0909_9.4;155.1046_7.4;179.0951_6.0 11 32 1844 1844_CNP0429498 0.3246809676010199 0.1301435738826486 InChI=1S/C28H46O4/c1-16-6-11-28(31-15-16)18(3)24-23(32-28)13-22-20-12-17(2)27(30)14-19(29)7-10-26(27,5)21(20)8-9-25(22,24)4/h16-24,29-30H,6-15H2,1-5H3 696.0;808.0;796.0;708.0;808.0;1592.0;1244.0;1604.0;1404.0;1592.0;1504.0;808.0 2 57.0703:[C][C][C][C];69.0702:[C][C][C]([C])[C];71.0854:[C][C][C]([C])[C];85.064:[C][C][C]([C])[C][O];85.1009:[C]([C])[C][C][C][C];94.0355:[C]1([C])[C][C]([C])O[C]1;95.0851:[C]1[C][C][C]C1([C])[C];99.1179:[C][C][C][C][C][C][C];121.101:[C]([C])[C]1[C][C][C]C1([C])[C];141.0909:[C]1[C][C]([C])[C]OC1([C][C])[O];155.1046:[C]1[C][C]([C]C([C][C])([C]1[C])[O])[O];179.0951:[C]1[C][C]([C]C2([C][C][C][C]C12[C])[O])[O] 446.33960995199993 CNP0360274 C28H46O4 57.0703:[C4H8]+H+;69.0702:[C5H10-H]+;71.0854:[C5H10]+H+;85.064:[C5H10O-H]+;85.1009:[C6H10+2H]+H+;94.0355:[C6H8O-2H]+;95.0851:[C7H10]+H+;99.1179:[C7H12+2H]+H+;121.101:[C9H14-H]+;141.0909:[C8H14O2-H]+;155.1046:[C9H16O2-H]+;179.0951:[C11H17O2-2H]+ UHFFFAOYSA KEOLCBLQBIWDBI 8.924257541572123 57.0703_10.6;69.0702_7.8;71.0854_24.3;85.064_6.7;85.1009_51.4;94.0355_6.1;95.0851_11.3;99.1179_11.8;121.101_6.1;141.0909_9.4;155.1046_7.4;179.0951_6.0 12 32 1844 1844_CNP0360274 0.29290319720676583 0.1299119881033169 InChI=1S/C28H46O4/c1-16(18(3)15-29)6-7-17(2)22-14-25(32)26-20-13-24(31)23-12-19(30)8-10-27(23,4)21(20)9-11-28(22,26)5/h6-7,16-19,21-25,29-32H,8-15H2,1-5H3 796.0;708.0;796.0;808.0;960.0;896.0;1408.0;1508.0;708.0;908.0;796.0 2 57.0703:[C]([C])[C][C];69.0702:[C]([C])[C]([C])[C];71.0854:[C]([C])[C]([C])[C];85.064:[C]([C])[C]([C])[C][O];85.1009:[C](=[C][C][C])[C][C];94.0355:[C]1[C][C]([C][C]1[C])[O];95.0851:[C]=[C][C]([C])[C]([C])[C];121.101:[C](=[C][C]([C])[C]([C])[C])[C][C];141.0909:[C]1[C][C]([C][C]([C][O])[C]1[C])[O];155.1046:[C]1[C][C]([C][C]([C]([C])[O])[C]1[C])[O];179.0951:[C]1[C][C]([C][C]2[C]([C][C][C]([C])[C]12)[O])[O] 446.33960995199993 CNP0235080 C28H46O4 57.0703:[C4H7+H]+H+;69.0702:[C5H9]+;71.0854:[C5H9+H]+H+;85.064:[C5H9O]+;85.1009:[C6H10+2H]+H+;94.0355:[C6H8O-2H]+;95.0851:[C7H11]+;121.101:[C9H15-2H]+;141.0909:[C8H14O2-H]+;155.1046:[C9H16O2-H]+;179.0951:[C11H16O2-H]+ UHFFFAOYSA XQTXVLLXJKFKLD 8.908377148279822 57.0703_10.6;69.0702_7.8;71.0854_24.3;85.064_6.7;85.1009_51.4;94.0355_6.1;95.0851_11.3;121.101_6.1;141.0909_9.4;155.1046_7.4;179.0951_6.0 11 32 1844 1844_CNP0235080 0.30991191615642616 0.1276531576618114 InChI=1S/C28H46O4/c1-16(2)21(29)9-7-17(3)19-8-10-24-27(19,6)15-23(31)25-26(5)13-12-22(30)18(4)20(26)11-14-28(24,25)32/h7,9,16-20,22-25,30-32H,8,10-15H2,1-6H3 896.0;1044.0;1144.0;612.0;1508.0;1244.0;1144.0;1044.0;1592.0;1156.0;1492.0;1392.0;1244.0 2 57.0703:[C]=[C][C][C];69.0702:[C][C][C][C][C];71.0854:[C][C][C][C][C];85.064:[C]([C])([C])C([C])=O;85.1009:[C][C][C][C]([C])[C];93.0344:[C](=[C][C]([C])[C])[C]=O;94.0355:[C](=[C][C]([C])[C])[C]=O;95.0851:[C]1[C][C]C([C])([C])[C]1;99.1179:[C]([C])[C]([C])[C][C][C];121.101:[C]1[C][C][C]([C])[C]([C])[C]1[C];141.0909:[C]([C][C][C]([C])[C]([C])[O])[C][O];155.1046:[C]1[C][C]C([C])([C])[C]([C][O])[C]1[O];179.0951:[C]1[C][C]([C][C]2[C][C][C]([C]C12[C])[O])[O] 446.33960995199993 CNP0297538 C28H46O4 57.0703:[C4H6+2H]+H+;69.0702:[C5H9]+;71.0854:[C5H9+H]+H+;85.064:[C5H8O]+H+;85.1009:[C6H10+2H]+H+;93.0344:[C6H7O-2H]+;94.0355:[C6H7O-H]+;95.0851:[C7H11]+;99.1179:[C7H12+2H]+H+;121.101:[C9H14-H]+;141.0909:[C8H14O2-H]+;155.1046:[C9H14O2]+H+;179.0951:[C11H17O2-2H]+ UHFFFAOYSA QYEJZXNEUPRUDH 8.753483717883366 57.0703_10.6;69.0702_7.8;71.0854_24.3;85.064_6.7;85.1009_51.4;93.0344_6.0;94.0355_6.1;95.0851_11.3;99.1179_11.8;121.101_6.1;141.0909_9.4;155.1046_7.4;179.0951_6.0 13 32 1844 1844_CNP0297538 0.3178461926863295 0.121824245461751 InChI=1S/C28H46O4/c1-16-8-11-28(31-15-16)17(2)25-24(32-28)13-21-19-7-6-18-12-23(30-5)22(29)14-27(18,4)20(19)9-10-26(21,25)3/h16-25,29H,6-15H2,1-5H3 696.0;808.0;796.0;708.0;808.0;1592.0;1244.0;1604.0;1404.0;1492.0;796.0 2 57.0703:[C][C][C][C];69.0702:[C][C][C]([C])[C];71.0854:[C][C][C]([C])[C];85.064:[C][C][C]([C])[C][O];85.1009:[C]([C])[C]([C])[C][C];94.0355:[C]1([C])[C][C]([C])O[C]1;95.0851:[C]1[C][C][C]C1([C])[C];121.101:[C]1[C][C]([C])[C]([C])[C]([C])[C]1;141.0909:[C]1[C][C]([C]([C][C]1[C])[O])O[C];155.1046:[C]1([C])[C][C]([C]([C][C]1[C])[O])O[C];179.0951:[C]1[C][C]2[C][C]([C]([C][C]2[C][C]1)[O])O[C] 446.33960995199993 CNP0281833 C28H46O4 57.0703:[C4H8]+H+;69.0702:[C5H10-H]+;71.0854:[C5H10]+H+;85.064:[C5H10O-H]+;85.1009:[C6H10+2H]+H+;94.0355:[C6H8O-2H]+;95.0851:[C7H10]+H+;121.101:[C9H14-H]+;141.0909:[C8H14O2-H]+;155.1046:[C9H16O2-H]+;179.0951:[C11H17O2-2H]+ UHFFFAOYSA JABLUDAEIABNKU 8.35378120389327 57.0703_10.6;69.0702_7.8;71.0854_24.3;85.064_6.7;85.1009_51.4;94.0355_6.1;95.0851_11.3;121.101_6.1;141.0909_9.4;155.1046_7.4;179.0951_6.0 11 32 1844 1844_CNP0281833 0.2898577181461385 0.1209188436817499 InChI=1S/C28H46O4/c1-24-13-10-21-26(3,15-12-23(30)28(21,5)32)19(24)9-7-18-17(16-24)6-8-20-25(18,2)14-11-22(29)27(20,4)31/h6,18-23,29-32H,7-16H2,1-5H3 1492.0;1392.0;796.0;1492.0;1056.0;1592.0;1044.0;1392.0;1592.0;1392.0;796.0 2 57.0703:[C]([C])([C])[C];69.0702:[C]([C])[C]([C])[C];71.0854:[C]([C])[C]([C])[C];85.064:[C][C][C][C]([C])[O];85.1009:[C]([C])[C][C]([C])[C];95.0851:[C]([C])[C]([C])[C][C]=[C];99.1179:[C]([C])C([C])([C])[C][C];121.101:[C]1[C]=C([C])[C]([C])[C]([C])[C]1;141.0909:[C]1[C][C](C([C])([C][C]1[C])[O])[O];155.1046:[C]1[C][C](C([C])([C]([C])[C]1[C])[O])[O];179.0951:[C]1[C]=[C][C][C]2[C][C][C](C([C])([C]12)[O])[O] 446.33960995199993 CNP0103029 C28H46O4 57.0703:[C4H7+H]+H+;69.0702:[C5H9]+;71.0854:[C5H9+H]+H+;85.064:[C5H8O]+H+;85.1009:[C6H10+2H]+H+;95.0851:[C7H10]+H+;99.1179:[C7H12+2H]+H+;121.101:[C9H12]+H+;141.0909:[C8H14O2-H]+;155.1046:[C9H16O2-H]+;179.0951:[C11H15O2]+ UHFFFAOYSA HYXMCEWNLCPXOD 8.291695628537754 57.0703_10.6;69.0702_7.8;71.0854_24.3;85.064_6.7;85.1009_51.4;95.0851_11.3;99.1179_11.8;121.101_6.1;141.0909_9.4;155.1046_7.4;179.0951_6.0 11 32 1844 1844_CNP0103029 0.3025543066536896 0.1046584125073713 InChI=1S/C31H43NO/c1-19-8-13-31-20(2)9-11-29(17-25(19)31)27-26-22(6-7-23(26)16-28(29,31)3)15-24-21(5-4-14-33)10-12-30(24)18-32(27)30/h7,20-21,24,27,33H,4-6,8-18H2,1-3H3/p+1 696.0;1044.0;1144.0;796.0;1256.0;1392.0;1492.0;1492.0;1392.0 2 57.0703:[C][C][C][C];69.0702:[C]([C])[C][C][C];71.0854:[C]([C])[C][C][C];85.064:[C]([C][C][O])[C][C];85.1009:[C]([C][C])[C][C][C];95.0851:[C]1[C]C([C])=C([C])[C]1;121.101:[C]1[C]C([C])=[C][C]1[C]([C])[C];173.1166:[C]=1[C]C=2[C][C]C3([C])[C][N+]3[C]C2C1[C];204.1315:[C]([C][C][O])[C]1[C][C]C23[C][N+]3[C][C]=[C][C][C]12 446.34174144809 CNP0029595 C31H44NO+ 57.0703:[C4H8]+H+;69.0702:[C5H9]+;71.0854:[C5H9+H]+H+;85.064:[C5H10O-H]+;85.1009:[C6H10+2H]+H+;95.0851:[C7H9+H]+H+;121.101:[C9H13]+;173.1166:[C12H14N]+H+;204.1315:[C13H19NO-H]+ UHFFFAOYSA VEOGWVAECSXZIG 7.176678795912492 57.0703_10.6;69.0702_7.8;71.0854_24.3;85.064_6.7;85.1009_51.4;95.0851_11.3;121.101_6.1;173.1166_12.1;204.1315_6.0 9 32 1844 1844_CNP0029595 0.2768711829132978 0.0981500516571364 InChI=1S/C28H46O4/c1-25(2)21-11-9-19(29)17(27(21,5)15-13-23(25)31)7-8-18-20(30)10-12-22-26(3,4)24(32)14-16-28(18,22)6/h17-18,21-24,31-32H,7-16H2,1-6H3 1256.0;1056.0;1256.0;1392.0;796.0;1256.0;1244.0;1156.0;1392.0 2 57.0703:[C]([C])([C])[C];69.0702:[C]([C])[C]([C])[C];71.0854:[C]([C])[C]([C])[C];85.064:[C]([C])([C]([C])[C])[O];85.1009:[C][C][C][C]([C])[C];121.101:[C]1[C][C]C([C])([C])[C][C]1[C];141.0909:[C]([C][C]=O)[C]C([C])([C])[C][O];155.1046:[C]([C][C]=O)[C]C([C])([C])[C]([C])[O];179.0951:[C]1[C]C([C]([C])C([C])([C][C][C][O])[C]1)=O 446.33960995199993 CNP0320189 C28H46O4 57.0703:[C4H6+2H]+H+;69.0702:[C5H8]+H+;71.0854:[C5H8+2H]+H+;85.064:[C5H10O-H]+;85.1009:[C6H10+2H]+H+;121.101:[C9H14-H]+;141.0909:[C8H13O2]+;155.1046:[C9H15O2]+;179.0951:[C11H17O2-2H]+ UHFFFAOYSA BKDDAPVFJMGFQO 6.730384855549712 57.0703_10.6;69.0702_7.8;71.0854_24.3;85.064_6.7;85.1009_51.4;121.101_6.1;141.0909_9.4;155.1046_7.4;179.0951_6.0 9 32 1844 1844_CNP0320189 0.28074615128181185 1.0 InChI=1S/C28H48O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-32-28(31)25-22-21-23-26(29)27(25)30/h21-23,29-30H,2-20,24H2,1H3 348.0;796.0;348.0;720.0;348.0;1672.0;708.0;708.0;808.0;348.0;348.0;1772.0;908.0;1572.0;1772.0;1191.0 2 71.0854:[C]([C])[C][C][C];83.0847:[C]([C])[C][C][C][C];85.1011:[C]([C])[C][C][C][C];121.0274:[c]1[c][c][c]c(c1[C]=O)[O];141.1631:[C]([C])[C][C][C][C][C][C][C][C];143.0671:[C]([C])[C][C]OC([c][c][O])=O;149.0232:[c]1[c][c][c]c(c1C(=O)O[C])[O];150.0266:[c]1[c][c][c]c(c1C(=O)O[C])[O];151.028:[c]1[c][c][c]c(c1C(=O)O[C])[O];167.033:[c]1[c][c]c(c(c1C(=O)O[C])[O])[O];168.0365:[c]1[c][c]c(c(c1C(=O)O[C])[O])[O];173.0789:[C]([C])[C][C]OC([c]c([c][O])[O])=O;189.0593:[C]([C])[C][C]OC(c1[c][c][c][c]c1[O])=O;253.1817:[C]([C])[C][C][C][C][C][C][C][C][C][C]OC([c][c][O])=O;369.2946:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]OC([c]c([c][O])[O])=O;419.347:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]O[C]c1[c][c][c]c(c1[O])[O] 448.35526001599993 CNP0184363 C28H48O4 71.0854:[C5H11]+;83.0847:[C6H12-H]+;85.1011:[C6H13]+;121.0274:[C7H4O2]+H+;141.1631:[C10H21]+;143.0671:[C7H9O3+H]+H+;149.0232:[C8H5O3]+;150.0266:[C8H5O3]+H+;151.028:[C8H5O3+H]+H+;167.033:[C8H7O4]+;168.0365:[C8H7O4]+H+;173.0789:[C8H10O4+2H]+H+;189.0593:[C11H11O3-2H]+;253.1817:[C15H25O3]+;369.2946:[C22H38O4+2H]+H+;419.347:[C27H45O3+H]+H+ UHFFFAOYSA BFWBTIXVUPMKPV 127.982236082547 71.0854_30.0;83.0847_30.0;85.1011_71.4;121.0274_62.8;141.1631_45.7;143.0671_28.5;149.0232_999.0;150.0266_421.0;151.028_45.0;167.033_192.7;168.0365_47.8;173.0789_47.8;189.0593_60.7;253.1817_31.4;369.2946_30.7;419.347_42.8 16 32 1845 1845_CNP0184363 0.7302354296751086 0.9317152927678304 InChI=1S/C28H48O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-27(31)25(29)23(2)26(30)28(24)32/h29,32H,3-22H2,1-2H3 348.0;1408.0;796.0;348.0;1408.0;1408.0;348.0;1508.0;708.0;708.0;808.0;348.0;348.0;908.0;1144.0;796.0 2 71.0854:[C]([C])[C][C][C];81.07:[C]([C])[C][C][C][C];83.0847:[C]([C])[C][C][C][C];85.1011:[C]([C])[C][C][C][C];95.0855:[C]([C])[C][C][C][C][C];109.1006:[C]([C])[C][C][C][C][C][C];141.1631:[C]([C])[C][C][C][C][C][C][C][C];143.0671:[C]([C])[C]C(C([C][O])=O)=[C][O];149.0232:C1([C])=[C]C(C([C])=C(C1=O)[O])=O;150.0266:C1([C])=[C]C(C([C])=C(C1=O)[O])=O;151.028:C1([C])=[C]C(C([C])=C(C1=O)[O])=O;167.033:C1([C])=C(C(C([C])=C(C1=O)[O])=O)[O];168.0365:C1([C])=C(C(C([C])=C(C1=O)[O])=O)[O];189.0593:[C]([C])[C][C]C=1C([C]=C([C])C(C1[O])=O)=O;253.1817:[C]([C])[C][C][C][C][C][C][C][C][C]C([C]=O)=C([C]=O)[O];419.347:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]C(C(C(=[C][C])[O])=O)=[C][O] 448.355260016 CNP0276130 C28H48O4 71.0854:[C5H11]+;81.07:[C6H10-H]+;83.0847:[C6H12-H]+;85.1011:[C6H13]+;95.0855:[C7H12-H]+;109.1006:[C8H14-H]+;141.1631:[C10H21]+;143.0671:[C7H8O3+2H]+H+;149.0232:[C8H5O3]+;150.0266:[C8H5O3]+H+;151.028:[C8H5O3+H]+H+;167.033:[C8H7O4]+;168.0365:[C8H7O4]+H+;189.0593:[C11H11O3-2H]+;253.1817:[C15H23O3+H]+H+;419.347:[C27H48O3-H]+ UHFFFAOYSA QGQMCLKYJMHDEZ 119.24300656073189 71.0854_30.0;81.07_29.3;83.0847_30.0;85.1011_71.4;95.0855_48.5;109.1006_45.0;141.1631_45.7;143.0671_28.5;149.0232_999.0;150.0266_421.0;151.028_45.0;167.033_192.7;168.0365_47.8;189.0593_60.7;253.1817_31.4;419.347_42.8 16 32 1845 1845_CNP0276130 0.7973419467402433 0.9317152927678304 InChI=1S/C28H48O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-27(30)25(29)23-26(32-2)28(24)31/h23,30H,3-22H2,1-2H3 348.0;1408.0;796.0;348.0;1408.0;1408.0;348.0;1508.0;708.0;708.0;808.0;348.0;348.0;908.0;1144.0;796.0 2 71.0854:[C]([C])[C][C][C];81.07:[C]([C])[C][C][C][C];83.0847:[C]([C])[C][C][C][C];85.1011:[C]([C])[C][C][C][C];95.0855:[C]([C])[C][C][C][C][C];109.1006:[C]([C])[C][C][C][C][C][C];141.1631:[C]([C])[C][C][C][C][C][C][C][C];143.0671:[C]([C])C(=[C][O])C([C]O[C])=O;149.0232:[C]([C])C1=C(C([C]=[C]C1=O)=O)[O];150.0266:[C]([C])C1=C(C([C]=[C]C1=O)=O)[O];151.028:[C]([C])C1=C(C([C]=[C]C1=O)=O)[O];167.033:C1([C])=C(C([C]=C(C1=O)O[C])=O)[O];168.0365:C1([C])=C(C([C]=C(C1=O)O[C])=O)[O];189.0593:[C]([C])[C][C][C]C1=C(C([C]=[C]C1=O)=O)[O];253.1817:[C]([C])[C][C][C][C][C][C][C][C][C]C(=C([C]=O)[O])[C]=O;419.347:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]C(=[C][O])C(C(=[C])O[C])=O 448.355260016 CNP0317656 C28H48O4 71.0854:[C5H11]+;81.07:[C6H10-H]+;83.0847:[C6H12-H]+;85.1011:[C6H13]+;95.0855:[C7H12-H]+;109.1006:[C8H14-H]+;141.1631:[C10H21]+;143.0671:[C7H8O3+2H]+H+;149.0232:[C8H5O3]+;150.0266:[C8H5O3]+H+;151.028:[C8H5O3+H]+H+;167.033:[C8H7O4]+;168.0365:[C8H7O4]+H+;189.0593:[C11H11O3-2H]+;253.1817:[C15H23O3+H]+H+;419.347:[C27H48O3-H]+ UHFFFAOYSA DSAUDXYPTFRGAG 119.24300656073189 71.0854_30.0;81.07_29.3;83.0847_30.0;85.1011_71.4;95.0855_48.5;109.1006_45.0;141.1631_45.7;143.0671_28.5;149.0232_999.0;150.0266_421.0;151.028_45.0;167.033_192.7;168.0365_47.8;189.0593_60.7;253.1817_31.4;419.347_42.8 16 32 1845 1845_CNP0317656 0.7568915194227973 0.9151856320554907 InChI=1S/C28H48O4/c1-3-24(2)20-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-23-32-28(31)25-21-19-22-26(29)27(25)30/h19,21-22,24,29-30H,3-18,20,23H2,1-2H3 348.0;796.0;348.0;720.0;348.0;1672.0;708.0;708.0;808.0;348.0;348.0;1772.0;908.0;1572.0;1191.0 2 71.0854:[C]([C])[C]([C])[C];83.0847:[C]([C])[C][C]([C])[C];85.1011:[C]([C])[C]([C])[C][C];121.0274:[c]1[c][c][c]c(c1[C]=O)[O];141.1631:[C]([C])[C]([C])[C][C][C][C][C][C];143.0671:[C]([C])[C][C]OC([c][c][O])=O;149.0232:[c]1[c][c][c]c(c1C(=O)O[C])[O];150.0266:[c]1[c][c][c]c(c1C(=O)O[C])[O];151.028:[c]1[c][c][c]c(c1C(=O)O[C])[O];167.033:[c]1[c][c]c(c(c1C(=O)O[C])[O])[O];168.0365:[c]1[c][c]c(c(c1C(=O)O[C])[O])[O];173.0789:[C]([C])[C][C]OC([c]c([c][O])[O])=O;189.0593:[C]([C])[C][C]OC(c1[c][c][c][c]c1[O])=O;253.1817:[C]([C][C][C][C][C][C][C][C][C]OC(c([c])[c][O])=O)[C];419.347:[C]([C][C][C][C][C][C][C][C][C]O[C]c1[c][c][c]c(c1[O])[O])[C][C][C][C][C][C][C][C]([C])[C] 448.35526001599993 CNP0299628 C28H48O4 71.0854:[C5H11]+;83.0847:[C6H12-H]+;85.1011:[C6H13]+;121.0274:[C7H4O2]+H+;141.1631:[C10H21]+;143.0671:[C7H9O3+H]+H+;149.0232:[C8H5O3]+;150.0266:[C8H5O3]+H+;151.028:[C8H5O3+H]+H+;167.033:[C8H7O4]+;168.0365:[C8H7O4]+H+;173.0789:[C8H10O4+2H]+H+;189.0593:[C11H11O3-2H]+;253.1817:[C15H24O3]+H+;419.347:[C27H45O3+H]+H+ UHFFFAOYSA ZUMMJNOHRJORPD 117.12750362108082 71.0854_30.0;83.0847_30.0;85.1011_71.4;121.0274_62.8;141.1631_45.7;143.0671_28.5;149.0232_999.0;150.0266_421.0;151.028_45.0;167.033_192.7;168.0365_47.8;173.0789_47.8;189.0593_60.7;253.1817_31.4;419.347_42.8 15 32 1845 1845_CNP0299628 0.6867048776032205 0.8750518113552127 InChI=1S/C28H48O4/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-15-23(5)16-17-25-27(32-24(6)29)19-18-26(30)28(25)31/h18-23,30-31H,7-17H2,1-6H3 348.0;1672.0;796.0;348.0;1672.0;1672.0;808.0;348.0;1772.0;708.0;708.0;808.0;348.0;348.0;908.0;1191.0 2 71.0854:[C]([C])[C]([C])[C];81.07:[C]([C][C]([C])[C])[c];83.0847:[C]([C])[C]([C])[C][C];85.1011:[C]([C][C])[C]([C])[C];95.0855:[C]([C])[C]([C])[C][C][c];109.1006:[C][C][C][C]([C])[C][C][c];121.0274:[c]1[c]c(c(c([C])[c]1)[O])[O];141.1631:[C]([C][C][C]([C])[C][C])[C]([C])[C];143.0671:[C]([C])c([c]OC([C])=O)[c][O];149.0232:[c]1[c][c]c([c]c1OC([C])=O)[O];150.0266:[c]1[c][c]c([c]c1OC([C])=O)[O];151.028:[C]([C])c1c([c][c]c(c1[O])[O])[O];167.033:[c]1[c]c(c([c]c1OC([C])=O)[O])[O];168.0365:[c]1[c]c(c([c]c1OC([C])=O)[O])[O];253.1817:[C]([C][C][C]([C])[C][C]c1c([c][c]c(c1[O])[O])[O])[C][C];419.347:[C]([C][C][C]([C])[C][C][C][C]([C])[C][C][C][C]([C])[C][C]c1c([c][c]c(c1[O])[O])O[C][C])[C][C] 448.355260016 CNP0078158 C28H48O4 71.0854:[C5H11]+;81.07:[C6H10-H]+;83.0847:[C6H12-H]+;85.1011:[C6H13]+;95.0855:[C7H12-H]+;109.1006:[C8H14-H]+;121.0274:[C7H6O2-H]+;141.1631:[C10H21]+;143.0671:[C7H8O3+2H]+H+;149.0232:[C8H5O3]+;150.0266:[C8H5O3]+H+;151.028:[C8H8O3-H]+;167.033:[C8H7O4]+;168.0365:[C8H7O4]+H+;253.1817:[C15H22O3+2H]+H+;419.347:[C27H45O3+H]+H+ UHFFFAOYSA QUMFQHZIHBPZFC 111.99108750532322 71.0854_30.0;81.07_29.3;83.0847_30.0;85.1011_71.4;95.0855_48.5;109.1006_45.0;121.0274_62.8;141.1631_45.7;143.0671_28.5;149.0232_999.0;150.0266_421.0;151.028_45.0;167.033_192.7;168.0365_47.8;253.1817_31.4;419.347_42.8 16 32 1845 1845_CNP0078158 0.6498894138443477 0.6072769749059268 InChI=1S/C24H44N6O2/c1-2-3-4-5-6-7-8-9-10-14-20-22(21-15-13-17-30(21)24(25)29-20)23(31)32-18-12-11-16-27-19-28-26/h19-20H,2-18,26H2,1H3,(H2,25,29)(H,27,28) 1213.0;348.0;1201.0;796.0;348.0;1201.0;1201.0;1001.0;1265.0;348.0;405.0 2 71.0854:[C]([C])[C][C][C];81.07:[C]([C])[C][C][C][C];83.0847:[C]([C])[C][C][C][C];85.1011:[C]([C])[C][C][C][C];95.0855:[C]([C])[C][C][C][C][C];109.1006:[C]([C])[C][C][C][C][C][C];141.1631:[C]([C])[C][C][C][C][C][C][C][C];149.0232:[C]1[C][C]N(C1=[C]C(=O)[O])[C]=[N];179.0917:[C]1[C][C]N(C1=[C]C(=O)O[C][C])[C]=[N];253.1817:[C]([C])[C][C][C][C][C]C(=O)O[C][C][C][C]N=[C][N][N];419.347:[C]([C])[C][C][C][C][C][C][C][C][C][C]1C(=C2[C][C][C]N2C(=[N])[N]1)C(=O)O[C][C][C][C]N=[C] 448.352574648 CNP0053443 C24H44N6O2 71.0854:[C5H11]+;81.07:[C6H11-2H]+;83.0847:[C6H12-H]+;85.1011:[C6H13]+;95.0855:[C7H13-2H]+;109.1006:[C8H15-2H]+;141.1631:[C10H21]+;149.0232:[C7H7N2O2-2H]+;179.0917:[C9H11N2O2]+;253.1817:[C13H23N3O2]+;419.347:[C24H41N4O2+H]+H+ UHFFFAOYSA XOIOXNHDDFEMFF 77.7206651699053 71.0854_30.0;81.07_29.3;83.0847_30.0;85.1011_71.4;95.0855_48.5;109.1006_45.0;141.1631_45.7;149.0232_999.0;179.0917_53.5;253.1817_31.4;419.347_42.8 11 32 1845 1845_CNP0053443 0.502535211023969 0.5239206824658557 InChI=1S/C24H44N6O2/c1-2-3-4-5-6-7-8-9-10-14-19-21(20-15-13-17-30(20)24(27)29-19)22(31)32-18-12-11-16-28-23(25)26/h19H,2-18H2,1H3,(H2,27,29)(H4,25,26,28) 853.0;1213.0;348.0;1201.0;796.0;348.0;1201.0;1201.0;1001.0;1265.0;348.0;1015.0 2 60.0809:[C][C][C][N];71.0854:[C]([C])[C][C][C];81.07:[C]([C])[C][C][C][C];83.0847:[C]([C])[C][C][C][C];85.1011:[C]([C])[C][C][C][C];95.0855:[C]([C])[C][C][C][C][C];109.1006:[C]([C])[C][C][C][C][C][C];141.1631:[C]([C])[C][C][C][C][C][C][C][C];149.0232:[C]1[C][C]N(C1=[C]C(=O)[O])[C]=[N];179.0917:[C]1[C][C]N(C1=[C]C(=O)O[C][C])[C]=[N];253.1817:[C]([C])[C][C][C][C][C]C(=O)O[C][C][C][C][N]C(=[N])[N];419.347:[C]([C])[C][C][C][C][C][C][C][C][C][C]C(=C1[C][C][C]N1[C]=[N])C(=O)O[C][C][C][C][N][C]=[N] 448.352574648 CNP0153576 C24H44N6O2 60.0809:[C3H7N+2H]+H+;71.0854:[C5H11]+;81.07:[C6H11-2H]+;83.0847:[C6H12-H]+;85.1011:[C6H13]+;95.0855:[C7H13-2H]+;109.1006:[C8H15-2H]+;141.1631:[C10H21]+;149.0232:[C7H7N2O2-2H]+;179.0917:[C9H11N2O2]+;253.1817:[C13H23N3O2]+;419.347:[C24H41N4O2+H]+H+ UHFFFAOYSA LNRWFIMDKWPBJL 67.05254047187428 60.0809_92.8;71.0854_30.0;81.07_29.3;83.0847_30.0;85.1011_71.4;95.0855_48.5;109.1006_45.0;141.1631_45.7;149.0232_999.0;179.0917_53.5;253.1817_31.4;419.347_42.8 12 32 1845 1845_CNP0153576 0.46158446052990554 0.4799719980001815 InChI=1S/C28H48O4/c1-17(2)18(3)6-7-19(4)22-8-9-23-21-14-25(31)28(32)15-20(30)10-13-27(28,16-29)24(21)11-12-26(22,23)5/h17,19-25,29-32H,3,6-16H2,1-2,4-5H3 448.0;796.0;348.0;448.0;1044.0;1244.0;796.0;1392.0;1244.0;1244.0;1044.0;1508.0;796.0;796.0;1144.0;696.0 2 71.0854:[C]([C])([C])[C]=[C];81.07:[C][C]C(=[C])[C][C];83.0847:[C]([C])([C])C(=[C])[C];85.1011:[C]([C])([C])C(=[C])[C];95.0855:[C]([C][C]=[C])[C]([C])[C];107.0867:[C]1[C][C]([C][C])[C]([C])[C]1;109.1006:[C]([C]C(=[C])[C][C])[C][C];117.054:[C]([C])([C][C]([C][O])[O])[O];121.101:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;133.1004:[C]1[C][C]C2([C])[C][C][C][C][C]12;135.1165:[C]1[C][C]C2([C])[C][C][C][C][C]12;141.1631:[C]([C][C][C]([C])[C])[C]([C])[C][C];143.0671:[C]1[C][C]([C][C]([C]1[C][O])[O])[O];173.0789:[C]1[C][C]([C]C([C][O])([C]1[C][O])[O])[O];253.1817:[C]1[C][C]C2([C])[C][C][C]3[C]([C][C]([C]([C]3[C][O])[O])[O])[C]12;419.347:[C]([C]C(=[C])[C]([C])[C])[C]([C])[C]1[C][C][C]2[C]3[C][C](C([C])(C([C][C])([C][O])[C]3[C][C]C12[C])[O])[O] 448.355260016 CNP0394537 C28H48O4 71.0854:[C5H9+H]+H+;81.07:[C6H10-H]+;83.0847:[C6H11]+;85.1011:[C6H11+H]+H+;95.0855:[C7H11]+;107.0867:[C8H13-2H]+;109.1006:[C8H14-H]+;117.054:[C5H9O3]+;121.101:[C9H15-2H]+;133.1004:[C10H15-2H]+;135.1165:[C10H15]+;141.1631:[C10H18+2H]+H+;143.0671:[C7H12O3-H]+;173.0789:[C8H14O4-H]+;253.1817:[C15H23O3+H]+H+;419.347:[C27H46O3]+H+ UHFFFAOYSA YHXSSRWVHUDCDJ 61.427889561071005 71.0854_30.0;81.07_29.3;83.0847_30.0;85.1011_71.4;95.0855_48.5;107.0867_28.5;109.1006_45.0;117.054_57.8;121.101_30.7;133.1004_32.8;135.1165_30.0;141.1631_45.7;143.0671_28.5;173.0789_47.8;253.1817_31.4;419.347_42.8 16 32 1845 1845_CNP0394537 0.6972362257851444 0.4753283161143677 InChI=1S/C28H48O4/c1-16(2)17(3)7-8-18(4)21-9-10-22-20-14-25(31)28(32)15-19(29)13-24(30)27(28,6)23(20)11-12-26(21,22)5/h17-25,29-32H,1,7-15H2,2-6H3 448.0;796.0;348.0;448.0;1044.0;1244.0;796.0;1392.0;1244.0;1244.0;1044.0;1508.0;796.0;796.0;1392.0;696.0 2 71.0854:C(=[C])([C])[C][C];81.07:[C][C][C]([C])[C]=[C];83.0847:C(=[C])([C])[C]([C])[C];85.1011:C(=[C])([C])[C]([C])[C];95.0855:[C]1[C][C]C([C])([C])[C]1;107.0867:[C]1[C][C]([C][C])[C]([C])[C]1;109.1006:[C]([C][C]([C])[C]=[C])[C][C];117.054:[C]([C][C]([C]([C])[O])[O])[O];121.101:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;133.1004:[C]1[C][C]C2([C])[C][C][C][C][C]12;135.1165:[C]1[C][C]C2([C])[C][C][C][C][C]12;141.1631:[C]([C][C]([C])[C][C])[C]([C])[C][C];143.0671:[C]1([C][C]([C]([C])[C]([C]1)[O])[O])[O];173.0789:[C]1([C][C]([C]([C])C([C]1)([C][O])[O])[O])[O];253.1817:[C]1[C][C]2[C]([C][C](C([C])(C2([C])[C]([C])[O])[O])[O])[C][C]1[C];419.347:[C]([C][C]([C])C(=[C])[C])[C]([C])[C]1[C][C][C]2[C]3[C][C](C([C])(C([C])([C]3[C][C]C12[C])[C]([C])[O])[O])[O] 448.35526001599993 CNP0018469 C28H48O4 71.0854:[C5H9+H]+H+;81.07:[C6H10-H]+;83.0847:[C6H11]+;85.1011:[C6H11+H]+H+;95.0855:[C7H11]+;107.0867:[C8H13-2H]+;109.1006:[C8H14-H]+;117.054:[C5H9O3]+;121.101:[C9H15-2H]+;133.1004:[C10H15-2H]+;135.1165:[C10H15]+;141.1631:[C10H18+2H]+H+;143.0671:[C7H12O3-H]+;173.0789:[C8H14O4-H]+;253.1817:[C15H24O3]+H+;419.347:[C27H46O3]+H+ UHFFFAOYSA ZFOHABSAPGXGJH 60.83358076966854 71.0854_30.0;81.07_29.3;83.0847_30.0;85.1011_71.4;95.0855_48.5;107.0867_28.5;109.1006_45.0;117.054_57.8;121.101_30.7;133.1004_32.8;135.1165_30.0;141.1631_45.7;143.0671_28.5;173.0789_47.8;253.1817_31.4;419.347_42.8 16 32 1845 1845_CNP0018469 0.6948528791773164 0.4753283161143677 InChI=1S/C28H48O4/c1-16(2)17(3)7-8-18(4)21-9-10-22-20-14-25(31)28(32)15-19(29)13-24(30)27(28,6)23(20)11-12-26(21,22)5/h16,18-25,29-32H,3,7-15H2,1-2,4-6H3 448.0;796.0;348.0;448.0;1044.0;1244.0;796.0;1392.0;1244.0;1244.0;1044.0;1508.0;796.0;796.0;1392.0;696.0 2 71.0854:[C]([C])([C])[C]=[C];81.07:[C][C]C(=[C])[C][C];83.0847:[C]([C])([C])C(=[C])[C];85.1011:[C]([C])([C])C(=[C])[C];95.0855:[C]([C][C]=[C])[C]([C])[C];107.0867:[C]1[C][C]([C][C])[C]([C])[C]1;109.1006:[C]([C]C(=[C])[C][C])[C][C];117.054:[C]([C][C]([C]([C])[O])[O])[O];121.101:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;133.1004:[C]1[C][C]C2([C])[C][C][C][C][C]12;135.1165:[C]1[C][C]C2([C])[C][C][C][C][C]12;141.1631:[C]([C][C][C]([C])[C])[C]([C])[C][C];143.0671:[C]1([C][C]([C]([C])[C]([C]1)[O])[O])[O];173.0789:[C]1([C][C]([C]([C])C([C]1)([C][O])[O])[O])[O];253.1817:[C]1[C][C]2[C]([C][C](C([C])(C2([C])[C]([C])[O])[O])[O])[C][C]1[C];419.347:[C]([C]C(=[C])[C]([C])[C])[C]([C])[C]1[C][C][C]2[C]3[C][C](C([C])(C([C])([C]3[C][C]C12[C])[C]([C])[O])[O])[O] 448.35526001599993 CNP0189076 C28H48O4 71.0854:[C5H9+H]+H+;81.07:[C6H10-H]+;83.0847:[C6H11]+;85.1011:[C6H11+H]+H+;95.0855:[C7H11]+;107.0867:[C8H13-2H]+;109.1006:[C8H14-H]+;117.054:[C5H9O3]+;121.101:[C9H15-2H]+;133.1004:[C10H15-2H]+;135.1165:[C10H15]+;141.1631:[C10H18+2H]+H+;143.0671:[C7H12O3-H]+;173.0789:[C8H14O4-H]+;253.1817:[C15H24O3]+H+;419.347:[C27H46O3]+H+ UHFFFAOYSA CXPIFTPKWGXGCI 60.83358076966854 71.0854_30.0;81.07_29.3;83.0847_30.0;85.1011_71.4;95.0855_48.5;107.0867_28.5;109.1006_45.0;117.054_57.8;121.101_30.7;133.1004_32.8;135.1165_30.0;141.1631_45.7;143.0671_28.5;173.0789_47.8;253.1817_31.4;419.347_42.8 16 32 1845 1845_CNP0189076 0.6948528791773164 0.4727391659294614 InChI=1S/C28H48O4/c1-16(2)17(3)7-8-18(4)20-9-10-21-23-22(12-13-26(20,21)5)27(6)14-11-19(29)15-28(27,32)25(31)24(23)30/h16,18-25,29-32H,3,7-15H2,1-2,4-6H3 448.0;796.0;348.0;448.0;1044.0;1244.0;796.0;1392.0;1244.0;1244.0;1044.0;1508.0;1044.0;1044.0;1144.0;696.0 2 71.0854:[C]([C])([C])[C]=[C];81.07:[C][C]C(=[C])[C][C];83.0847:[C]([C])([C])C(=[C])[C];85.1011:[C]([C])([C])C(=[C])[C];95.0855:[C]([C][C]=[C])[C]([C])[C];107.0867:[C]1[C][C]([C][C])[C]([C])[C]1;109.1006:[C]([C]C(=[C])[C][C])[C][C];117.054:[C]([C])([C][C]([C][O])[O])[O];121.101:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;133.1004:[C]1[C][C]C2([C])[C][C][C][C][C]12;135.1165:[C]1[C][C]C2([C])[C][C][C][C][C]12;141.1631:[C]([C][C][C]([C])[C])[C]([C])[C][C];143.0671:[C]1[C][C]([C]C([C][O])([C]1)[O])[O];173.0789:[C]1[C][C]([C]C([C]([C][O])[O])([C]1)[O])[O];253.1817:[C]1[C][C]C2([C])[C][C][C]3[C]([C]12)[C]([C]([C]([C]3[C])[O])[O])[O];419.347:[C]([C]C(=[C])[C]([C])[C])[C]([C])[C]1[C][C][C]2[C]3[C]([C][C]C12[C])C([C])([C][C])C([C])([C]([C]3[O])[O])[O] 448.35526001599993 CNP0356558 C28H48O4 71.0854:[C5H9+H]+H+;81.07:[C6H10-H]+;83.0847:[C6H11]+;85.1011:[C6H11+H]+H+;95.0855:[C7H11]+;107.0867:[C8H13-2H]+;109.1006:[C8H14-H]+;117.054:[C5H9O3]+;121.101:[C9H15-2H]+;133.1004:[C10H15-2H]+;135.1165:[C10H15]+;141.1631:[C10H18+2H]+H+;143.0671:[C7H11O3]+;173.0789:[C8H13O4]+;253.1817:[C15H23O3+H]+H+;419.347:[C27H46O3]+H+ UHFFFAOYSA CSEIKYIGVBFUKD 60.502215539450695 71.0854_30.0;81.07_29.3;83.0847_30.0;85.1011_71.4;95.0855_48.5;107.0867_28.5;109.1006_45.0;117.054_57.8;121.101_30.7;133.1004_32.8;135.1165_30.0;141.1631_45.7;143.0671_28.5;173.0789_47.8;253.1817_31.4;419.347_42.8 16 32 1845 1845_CNP0356558 0.6935240107358299 0.4716452587942006 InChI=1S/C28H48O4/c1-16(7-8-17(2)26(3,4)32)21-11-12-22-20-10-9-18-13-19(29)14-24(31)28(18,6)25(20)23(30)15-27(21,22)5/h9,16-17,19-25,29-32H,7-8,10-15H2,1-6H3 808.0;908.0;708.0;696.0;908.0;1244.0;1044.0;1244.0;1244.0;1256.0;1492.0;1492.0;1756.0;696.0 2 71.0854:[C]([C])[C]([C])[C];81.07:[C]([C])([C])[C]([C])[C];83.0847:[C]([C])([C])[C]([C])[C];85.1011:[C]([C][C][C])[C][C];95.0855:[C]([C])[C]([C])[C]([C])[C];107.0867:[C]1[C][C]([C][C])[C]([C])[C]1;109.1006:[C]1[C][C]([C][C])[C]([C])[C]1;121.101:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;135.1165:[C]1[C][C]([C]([C])[C])C([C])([C])[C]1;141.1631:[C]([C][C]([C])[C])[C]([C])[C]([C])[C];143.0671:[C]([C][C]([C]([C])[C][C][O])[O])[O];253.1817:C1(=[C])[C][C]([C][C](C1([C])[C]([C]([C])[C][C])[C]([C])[O])[O])[O];369.2946:[C]([C][C]([C])[C][C]([C])[C][C]([C]C1([C])[C][C][C]([C][C]1[O])[O])[O])[C]([C])C([C])([C])[O];419.347:[C]([C][C]([C])[C]1[C][C][C]2[C]3[C][C]=C([C])C([C])([C]([C])[O])[C]3[C]([C]C12[C])[O])[C]([C])C([C])([C])[O] 448.35526001599993 CNP0430643 C28H48O4 71.0854:[C5H9+H]+H+;81.07:[C6H11-2H]+;83.0847:[C6H11]+;85.1011:[C6H12]+H+;95.0855:[C7H13-2H]+;107.0867:[C8H13-2H]+;109.1006:[C8H13]+;121.101:[C9H15-2H]+;135.1165:[C10H17-2H]+;141.1631:[C10H18+2H]+H+;143.0671:[C7H12O3-H]+;253.1817:[C15H23O3+H]+H+;369.2946:[C22H39O4+H]+H+;419.347:[C27H46O3]+H+ UHFFFAOYSA KCMLIOHNIZXHAZ 60.36221485821337 71.0854_30.0;81.07_29.3;83.0847_30.0;85.1011_71.4;95.0855_48.5;107.0867_28.5;109.1006_45.0;121.101_30.7;135.1165_30.0;141.1631_45.7;143.0671_28.5;253.1817_31.4;369.2946_30.7;419.347_42.8 14 32 1845 1845_CNP0430643 1.0 0.450015451524115 InChI=1S/C28H48O4/c1-16(2)17(3)7-8-18(4)20-9-10-21-23-22(12-13-26(20,21)5)27(6)14-11-19(29)15-28(27,32)24(23)25(30)31/h16-24,29,32H,7-15H2,1-6H3,(H,30,31) 348.0;1044.0;796.0;348.0;1044.0;1244.0;1044.0;1244.0;1244.0;1044.0;696.0;1392.0;1144.0;1592.0;696.0 2 71.0854:[C]([C])([C])[C][C];81.07:[C]1[C][C][C]([C])[C]1;83.0847:[C][C][C]([C])[C][C];85.1011:[C]([C])([C])[C]([C])[C];95.0855:[C]1[C][C]C([C])([C])[C]1;107.0867:[C]1[C][C]([C][C])[C]([C])[C]1;109.1006:[C]1[C][C]([C][C])[C]([C])[C]1;121.101:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;133.1004:[C]1[C][C]C2([C])[C][C][C][C][C]12;135.1165:[C]1[C][C]C2([C])[C][C][C][C][C]12;141.1631:[C]([C][C]([C])[C]([C])[C])[C]([C])[C];143.0671:C([C]C([C])([C]([C])[C])[O])(=O)[O];173.0789:[C]1[C][C]([C]C([C]C(=O)[O])([C]1)[O])[O];253.1817:[C]1[C][C]2[C]([C][C]1[C])[C](C(=O)[O])C([C])(C2([C])[C][C])[O];419.347:[C]([C][C]([C])[C]([C])[C])[C]([C])[C]1[C][C][C]2[C]3[C]([C][C]C12[C])C([C])([C][C])C([C])([C]3C(=O)[O])[O] 448.35526001599993 CNP0429152 C28H48O4 71.0854:[C5H11]+;81.07:[C6H9]+;83.0847:[C6H12-H]+;85.1011:[C6H13]+;95.0855:[C7H11]+;107.0867:[C8H13-2H]+;109.1006:[C8H13]+;121.101:[C9H15-2H]+;133.1004:[C10H15-2H]+;135.1165:[C10H15]+;141.1631:[C10H20]+H+;143.0671:[C7H10O3]+H+;173.0789:[C8H11O4+H]+H+;253.1817:[C15H22O3+2H]+H+;419.347:[C27H46O3]+H+ UHFFFAOYSA GLARPZNWSVPJQX 57.59398375775328 71.0854_30.0;81.07_29.3;83.0847_30.0;85.1011_71.4;95.0855_48.5;107.0867_28.5;109.1006_45.0;121.101_30.7;133.1004_32.8;135.1165_30.0;141.1631_45.7;143.0671_28.5;173.0789_47.8;253.1817_31.4;419.347_42.8 15 32 1845 1845_CNP0429152 0.5865213548165378 0.4477681402017409 InChI=1S/C28H48O4/c1-17(25(31)15-19(16-29)26(2,3)32)22-8-9-23-21-7-6-18-14-20(30)10-12-27(18,4)24(21)11-13-28(22,23)5/h6,17,19-25,29-32H,7-16H2,1-5H3 1144.0;1044.0;1144.0;1044.0;1056.0;1044.0;908.0;1056.0;1244.0;1756.0;1044.0;696.0 2 71.0854:[C][C][C][C][C];81.07:[C]1[C][C][C]([C])[C]1;83.0847:[C]1[C][C][C]([C])[C]1;95.0855:[C]1[C][C]C([C])([C])[C]1;107.0867:[C]1[C][C][C]C(=[C])[C]1[C];109.1006:[C]1[C][C]C([C])([C][C])[C]1;121.101:[C][C]=C1[C][C][C][C][C]1[C];133.1004:[C]1[C][C]C2([C])[C][C][C][C][C]12;135.1165:[C]1[C][C]C2([C])[C][C][C][C][C]12;253.1817:[C]1[C]=C2[C][C][C][C]C2([C])[C]3[C][C]C4([C])[C][C][C][C]4[C]13;369.2946:[C]1[C][C]([C][C]C1([C])[C][C][C][C]([C])[C][C]([C])[C]([C][C]([C][O])C([C])([C])[O])[O])[O];419.347:[C]1[C]=C([C])C([C])([C][C])[C]2[C][C]C3([C])[C]([C][C][C]3[C]12)[C]([C])[C]([C][C]([C][O])C([C])([C])[O])[O] 448.35526001599993 CNP0427428 C28H48O4 71.0854:[C5H9+H]+H+;81.07:[C6H9]+;83.0847:[C6H9+H]+H+;95.0855:[C7H11]+;107.0867:[C8H10]+H+;109.1006:[C8H13]+;121.101:[C9H12]+H+;133.1004:[C10H15-2H]+;135.1165:[C10H15]+;253.1817:[C19H27-2H]+;369.2946:[C22H39O4+H]+H+;419.347:[C27H46O3]+H+ UHFFFAOYSA BFMCGCIIJRFLCV 57.30636782954222 71.0854_30.0;81.07_29.3;83.0847_30.0;95.0855_48.5;107.0867_28.5;109.1006_45.0;121.101_30.7;133.1004_32.8;135.1165_30.0;253.1817_31.4;369.2946_30.7;419.347_42.8 12 32 1845 1845_CNP0427428 0.9030152232400515 0.4444523910375987 InChI=1S/C28H48O4/c1-16(2)17(3)6-7-18(4)22-10-11-23-21-9-8-19-12-20(30)13-25(32)27(19,5)26(21)24(31)14-28(22,23)15-29/h8,16-18,20-26,29-32H,6-7,9-15H2,1-5H3 348.0;1244.0;796.0;348.0;1244.0;1244.0;1492.0;1756.0;696.0;696.0;1492.0 2 71.0854:[C]([C])([C])[C][C];81.07:[C][C][C][C]([C])[C];83.0847:[C][C][C]([C])[C][C];85.1011:[C]([C])([C])[C]([C])[C];95.0855:[C]([C])[C]([C])[C][C][C];109.1006:[C]([C][C][C])[C]([C])[C][C];141.1631:[C]([C][C]([C])[C]([C])[C])[C]([C])[C];143.0671:[C]([C][C]([C]([C])[C][C][O])[O])[O];253.1817:C1(=[C])[C][C]([C][C](C1([C])[C]([C]([C])[C][C])[C]([C])[O])[O])[O];369.2946:[C]([C][C]([C])[C]([C])[C])[C]([C])[C][C]([C][C]([C]C1([C])[C][C][C]([C][C]1[O])[O])[O])[C][O];419.347:[C]([C][C]([C])[C]([C])[C])[C]([C])[C]1[C][C][C]2[C]3[C][C]=C([C])C([C])([C]([C])[O])[C]3[C]([C]C12[C][O])[O] 448.355260016 CNP0250832 C28H48O4 71.0854:[C5H11]+;81.07:[C6H11-2H]+;83.0847:[C6H12-H]+;85.1011:[C6H13]+;95.0855:[C7H13-2H]+;109.1006:[C8H15-2H]+;141.1631:[C10H20]+H+;143.0671:[C7H12O3-H]+;253.1817:[C15H23O3+H]+H+;369.2946:[C22H39O4+H]+H+;419.347:[C27H46O3]+H+ UHFFFAOYSA IGCWUTPKIZYENF 56.88201083722645 71.0854_30.0;81.07_29.3;83.0847_30.0;85.1011_71.4;95.0855_48.5;109.1006_45.0;141.1631_45.7;143.0671_28.5;253.1817_31.4;369.2946_30.7;419.347_42.8 11 32 1845 1845_CNP0250832 0.9777849513959287 0.4219016965461092 InChI=1S/C28H48O4/c1-17(7-8-18(2)25(3,4)31)21-9-10-22-20-15-24(30)28(32)16-19(29)11-14-27(28,6)23(20)12-13-26(21,22)5/h17-23,29,31-32H,7-16H2,1-6H3 808.0;908.0;708.0;696.0;908.0;1244.0;1044.0;1492.0;1244.0;1244.0;1044.0;1256.0;1144.0;1492.0;696.0 2 71.0854:[C]([C])[C]([C])[C];81.07:[C]([C])([C])[C]([C])[C];83.0847:[C]([C])([C])[C]([C])[C];85.1011:[C]([C][C][C])[C][C];95.0855:[C]([C])[C]([C])[C]([C])[C];107.0867:[C]1[C][C]([C][C])[C]([C])[C]1;109.1006:[C]1[C][C]([C][C])[C]([C])[C]1;117.054:[C]([C])([C][C]([C]=O)[O])[O];121.101:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;133.1004:[C]1[C][C]C2([C])[C][C][C][C][C]12;135.1165:[C]1[C][C]C2([C])[C][C][C][C][C]12;141.1631:[C]([C][C]([C])[C])[C]([C])[C]([C])[C];143.0671:[C]1[C][C]([C]C([C]=O)([C]1)[O])[O];253.1817:[C][C][C]1[C]([C]C(C([C][C]([C])[O])(C1([C])[C])[O])=O)[C][C];419.347:[C]([C][C]([C])[C]1[C][C][C]2[C]3[C]C(C([C])(C([C])([C][C])[C]3[C][C]C12[C])[O])=O)[C]([C])C([C])([C])[O] 448.35526001599993 CNP0398888 C28H48O4 71.0854:[C5H9+H]+H+;81.07:[C6H11-2H]+;83.0847:[C6H11]+;85.1011:[C6H12]+H+;95.0855:[C7H13-2H]+;107.0867:[C8H13-2H]+;109.1006:[C8H13]+;117.054:[C5H7O3+H]+H+;121.101:[C9H15-2H]+;133.1004:[C10H15-2H]+;135.1165:[C10H15]+;141.1631:[C10H18+2H]+H+;143.0671:[C7H9O3+H]+H+;253.1817:[C15H23O3+H]+H+;419.347:[C27H46O3]+H+ UHFFFAOYSA IXFQYNIGWDSRIZ 53.99592253099125 71.0854_30.0;81.07_29.3;83.0847_30.0;85.1011_71.4;95.0855_48.5;107.0867_28.5;109.1006_45.0;117.054_57.8;121.101_30.7;133.1004_32.8;135.1165_30.0;141.1631_45.7;143.0671_28.5;253.1817_31.4;419.347_42.8 15 32 1845 1845_CNP0398888 0.5936532818147131 0.4204576455716817 InChI=1S/C28H48O4/c1-16(2)17(3)7-8-18(4)21-9-10-22-20-13-24(31)28(32)14-19(29)11-12-27(28,6)25(20)23(30)15-26(21,22)5/h16,18-25,29-32H,3,7-15H2,1-2,4-6H3 448.0;796.0;348.0;448.0;1044.0;1244.0;796.0;1392.0;1244.0;1244.0;1508.0;1044.0;1144.0;696.0 2 71.0854:[C]([C])([C])[C]=[C];81.07:[C][C]C(=[C])[C][C];83.0847:[C]([C])([C])C(=[C])[C];85.1011:[C]([C])([C])C(=[C])[C];95.0855:[C]([C][C]=[C])[C]([C])[C];107.0867:[C]1[C][C]([C][C])[C]([C])[C]1;109.1006:[C]([C]C(=[C])[C][C])[C][C];117.054:[C]([C])([C][C]([C][O])[O])[O];121.101:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;135.1165:[C]1[C][C]([C]([C])[C])C([C])([C])[C]1;141.1631:[C]([C][C][C]([C])[C])[C]([C])[C][C];143.0671:[C]1[C][C]([C]C([C][O])([C]1)[O])[O];253.1817:[C]1[C][C]C2([C])[C][C]([C]3[C]([C][C]([C]([C]3[C])[O])[O])[C]12)[O];419.347:[C]([C]C(=[C])[C]([C])[C])[C]([C])[C]1[C][C][C]2[C]3[C][C](C([C])(C([C])([C][C])[C]3[C]([C]C12[C])[O])[O])[O] 448.35526001599993 CNP0427984 C28H48O4 71.0854:[C5H9+H]+H+;81.07:[C6H10-H]+;83.0847:[C6H11]+;85.1011:[C6H11+H]+H+;95.0855:[C7H11]+;107.0867:[C8H13-2H]+;109.1006:[C8H14-H]+;117.054:[C5H9O3]+;121.101:[C9H15-2H]+;135.1165:[C10H17-2H]+;141.1631:[C10H18+2H]+H+;143.0671:[C7H11O3]+;253.1817:[C15H23O3+H]+H+;419.347:[C27H46O3]+H+ UHFFFAOYSA CMFURINKGNDZMC 53.81110965826685 71.0854_30.0;81.07_29.3;83.0847_30.0;85.1011_71.4;95.0855_48.5;107.0867_28.5;109.1006_45.0;117.054_57.8;121.101_30.7;135.1165_30.0;141.1631_45.7;143.0671_28.5;253.1817_31.4;419.347_42.8 14 32 1845 1845_CNP0427984 0.6666907807125773 0.4195298667402563 InChI=1S/C28H48O4/c1-16(2)17(3)7-8-18(4)21-9-10-22-20-13-25(31)28(32)15-19(29)11-12-26(28,5)23(20)14-24(30)27(21,22)6/h17-25,29-32H,1,7-15H2,2-6H3 448.0;796.0;348.0;448.0;1244.0;1244.0;796.0;1392.0;1244.0;1244.0;1508.0;1044.0;1144.0;696.0 2 71.0854:C(=[C])([C])[C][C];81.07:[C][C][C]([C])[C]=[C];83.0847:C(=[C])([C])[C]([C])[C];85.1011:C(=[C])([C])[C]([C])[C];95.0855:[C]([C])[C]([C])[C][C][C];107.0867:[C]1[C][C]([C][C])[C]([C])[C]1;109.1006:[C]([C][C]([C])[C]=[C])[C][C];117.054:[C]([C])([C][C]([C][O])[O])[O];121.101:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;135.1165:[C]([C])[C]([C])[C]1[C][C][C][C]1[C];141.1631:[C]([C][C]([C])[C][C])[C]([C])[C][C];143.0671:[C]1[C][C]([C]C([C][O])([C]1)[O])[O];253.1817:[C]1[C][C]C2([C])[C]1[C]3[C][C]([C]([C]([C])[C]3[C][C]2[O])[O])[O];419.347:[C]([C][C]([C])C(=[C])[C])[C]([C])[C]1[C][C][C]2[C]3[C][C](C([C])(C([C])([C][C])[C]3[C][C](C12[C])[O])[O])[O] 448.35526001599993 CNP0330250 C28H48O4 71.0854:[C5H9+H]+H+;81.07:[C6H10-H]+;83.0847:[C6H11]+;85.1011:[C6H11+H]+H+;95.0855:[C7H13-2H]+;107.0867:[C8H13-2H]+;109.1006:[C8H14-H]+;117.054:[C5H9O3]+;121.101:[C9H15-2H]+;135.1165:[C10H17-2H]+;141.1631:[C10H18+2H]+H+;143.0671:[C7H11O3]+;253.1817:[C15H23O3+H]+H+;419.347:[C27H46O3]+H+ UHFFFAOYSA QPSIXZTWWLBRTC 53.69237044883096 71.0854_30.0;81.07_29.3;83.0847_30.0;85.1011_71.4;95.0855_48.5;107.0867_28.5;109.1006_45.0;117.054_57.8;121.101_30.7;135.1165_30.0;141.1631_45.7;143.0671_28.5;253.1817_31.4;419.347_42.8 14 32 1845 1845_CNP0330250 0.6631353607045128 0.4181689698088469 InChI=1S/C28H48O4/c1-17(2)18(3)7-8-19(4)21-9-10-22-23-15-24(30)28(32)16-20(29)11-12-26(28,6)27(23,31)14-13-25(21,22)5/h15,17-22,24,29-32H,7-14,16H2,1-6H3 348.0;1044.0;796.0;348.0;1044.0;1244.0;1044.0;1392.0;1244.0;1244.0;696.0;1044.0;1592.0;696.0 2 71.0854:[C]([C])([C])[C][C];81.07:[C]1[C][C][C]([C])[C]1;83.0847:[C][C][C]([C])[C][C];85.1011:[C]([C])([C])[C]([C])[C];95.0855:[C]1[C][C]C([C])([C])[C]1;107.0867:[C]1[C][C]([C][C])[C]([C])[C]1;109.1006:[C]1[C][C]([C][C])[C]([C])[C]1;117.054:[C]([C])([C][C]([C][O])[O])[O];121.101:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;135.1165:[C]1[C][C]([C]([C])[C])C([C])([C])[C]1;141.1631:[C]([C][C]([C])[C]([C])[C])[C]([C])[C];143.0671:[C]1[C][C]([C]C([C][O])([C]1)[O])[O];253.1817:[C]([C])C1([C])C2([C][C][C]([C])[C]C2=[C][C](C1([C])[O])[O])[O];419.347:[C]([C][C]([C])[C]([C])[C])[C]([C])[C]1[C][C][C]2C3=[C][C](C([C])(C([C])([C][C])C3([C][C]C12[C])[O])[O])[O] 448.35526001599993 CNP0282445 C28H48O4 71.0854:[C5H11]+;81.07:[C6H9]+;83.0847:[C6H12-H]+;85.1011:[C6H13]+;95.0855:[C7H11]+;107.0867:[C8H13-2H]+;109.1006:[C8H13]+;117.054:[C5H9O3]+;121.101:[C9H15-2H]+;135.1165:[C10H17-2H]+;141.1631:[C10H20]+H+;143.0671:[C7H11O3]+;253.1817:[C15H22O3+2H]+H+;419.347:[C27H46O3]+H+ UHFFFAOYSA QWCYSANJUWXUHR 53.51819981647132 71.0854_30.0;81.07_29.3;83.0847_30.0;85.1011_71.4;95.0855_48.5;107.0867_28.5;109.1006_45.0;117.054_57.8;121.101_30.7;135.1165_30.0;141.1631_45.7;143.0671_28.5;253.1817_31.4;419.347_42.8 14 32 1845 1845_CNP0282445 0.9493785891473883 0.4133206759867378 InChI=1S/C28H48O4/c1-16(2)17(3)7-8-18(4)21-9-10-22-20-13-24(31)28(32)14-19(29)11-12-27(28,6)25(20)23(30)15-26(21,22)5/h7-8,16-25,29-32H,9-15H2,1-6H3 348.0;796.0;696.0;612.0;1044.0;1244.0;796.0;1392.0;1244.0;1244.0;1044.0;1044.0;1144.0;696.0 2 71.0854:[C]([C])([C])[C][C];81.07:[C]=[C][C]([C])[C][C];83.0847:[C]=[C][C]([C])[C][C];85.1011:[C]([C])([C])[C]([C])[C];95.0855:[C](=[C])[C]([C])[C][C][C];107.0867:[C]1[C][C]([C][C])[C]([C])[C]1;109.1006:[C](=[C][C]([C])[C][C])[C][C];117.054:[C]([C])([C][C]([C][O])[O])[O];121.101:[C](=[C][C]([C])[C][C])[C]([C])[C];133.1004:[C](=[C])[C]([C])[C]1[C][C][C][C]1[C];135.1165:[C](=[C])[C]([C])[C]1[C][C][C][C]1[C];143.0671:[C]1[C][C]([C]C([C][O])([C]1)[O])[O];253.1817:[C]1[C][C]C2([C])[C][C]([C]3[C]([C][C]([C]([C]3[C])[O])[O])[C]12)[O];419.347:[C](=[C][C]([C])[C]([C])[C])[C]([C])[C]1[C][C][C]2[C]3[C][C](C([C])(C([C])([C][C])[C]3[C]([C]C12[C])[O])[O])[O] 448.35526001599993 CNP0199361 C28H48O4 71.0854:[C5H11]+;81.07:[C6H10-H]+;83.0847:[C6H10]+H+;85.1011:[C6H12]+H+;95.0855:[C7H11]+;107.0867:[C8H13-2H]+;109.1006:[C8H14-H]+;117.054:[C5H9O3]+;121.101:[C9H15-2H]+;133.1004:[C10H15-2H]+;135.1165:[C10H15]+;143.0671:[C7H11O3]+;253.1817:[C15H23O3+H]+H+;419.347:[C27H46O3]+H+ UHFFFAOYSA JFXQCZQLWKZLTI 52.89770433193259 71.0854_30.0;81.07_29.3;83.0847_30.0;85.1011_71.4;95.0855_48.5;107.0867_28.5;109.1006_45.0;117.054_57.8;121.101_30.7;133.1004_32.8;135.1165_30.0;143.0671_28.5;253.1817_31.4;419.347_42.8 14 32 1845 1845_CNP0199361 0.8082944298243886 0.4103889501515652 InChI=1S/C28H48O4/c1-17(7-8-18(2)25(3,4)31)21-9-10-22-20-15-24(30)28(32)16-19(29)11-14-27(28,6)23(20)12-13-26(21,22)5/h7-8,17-24,29-32H,9-16H2,1-6H3 808.0;796.0;696.0;896.0;708.0;1244.0;1044.0;1392.0;908.0;1244.0;1044.0;1044.0;1144.0;696.0 2 71.0854:[C]([C])[C]([C])[C];81.07:[C](=[C][C][C])[C][C];83.0847:[C](=[C][C][C])[C][C];85.1011:[C](=[C][C][C])[C][C];95.0855:[C](=[C])[C]([C])[C]([C])[C];107.0867:[C]1[C][C]([C][C])[C]([C])[C]1;109.1006:[C]1[C][C]([C][C])[C]([C])[C]1;117.054:[C]([C])([C][C]([C][O])[O])[O];121.101:[C](=[C][C][C])[C]([C])[C]([C])[C];133.1004:[C]=[C][C]([C])[C]1[C][C][C][C]1[C];135.1165:[C]=[C][C]([C])[C]1[C][C][C][C]1[C];143.0671:[C]1[C][C]([C]C([C][O])([C]1)[O])[O];253.1817:[C]1[C][C]2[C]([C][C](C3([C][C]([C][C]C23[C])[O])[O])[O])[C][C]1;419.347:[C](=[C][C]([C])[C]1[C][C][C]2[C]3[C][C](C([C])(C([C])([C][C])[C]3[C][C]C12[C])[O])[O])[C]([C])C([C])([C])[O] 448.35526001599993 CNP0307592 C28H48O4 71.0854:[C5H9+H]+H+;81.07:[C6H10-H]+;83.0847:[C6H10]+H+;85.1011:[C6H10+2H]+H+;95.0855:[C7H11]+;107.0867:[C8H13-2H]+;109.1006:[C8H13]+;117.054:[C5H9O3]+;121.101:[C9H15-2H]+;133.1004:[C10H15-2H]+;135.1165:[C10H15]+;143.0671:[C7H11O3]+;253.1817:[C15H23O3+H]+H+;419.347:[C27H46O3]+H+ UHFFFAOYSA MDEALKHTZSTUGC 52.52249550396623 71.0854_30.0;81.07_29.3;83.0847_30.0;85.1011_71.4;95.0855_48.5;107.0867_28.5;109.1006_45.0;117.054_57.8;121.101_30.7;133.1004_32.8;135.1165_30.0;143.0671_28.5;253.1817_31.4;419.347_42.8 14 32 1845 1845_CNP0307592 0.8563283592387883 0.4033249547692937 InChI=1S/C28H48O4/c1-14(2)15(3)7-8-16(4)19-9-10-20-18-13-22(30)21-11-17(29)12-23(31)28(21,6)24(18)25-26(32-25)27(19,20)5/h14-26,29-31H,7-13H2,1-6H3 348.0;1044.0;796.0;348.0;1244.0;1244.0;1044.0;1244.0;1244.0;696.0;1044.0;1404.0;696.0 2 71.0854:[C]([C])([C])[C][C];81.07:[C]1[C][C][C]([C])[C]1;83.0847:[C][C][C]([C])[C][C];85.1011:[C]([C])([C])[C]([C])[C];95.0855:[C]([C])[C]([C])[C][C][C];107.0867:[C]1[C][C]([C][C])[C]([C])[C]1;109.1006:[C]1[C][C]([C][C])[C]([C])[C]1;121.101:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;135.1165:[C]([C])[C]([C])[C]1[C][C][C][C]1[C];141.1631:[C]([C][C]([C])[C]([C])[C])[C]([C])[C];143.0671:[C]1([C][C]([C][O])[C][C]([C]1)[O])[O];253.1817:[C]([C])[C][C]1[C][C]([C]2[C][C]([C][C](C2([C])[C]1[C])[O])[O])[O];419.347:[C]([C][C]([C])[C]([C])[C])[C]([C])[C]1[C][C][C]2[C]3[C][C]([C]([C])C([C])([C]([C])[O])[C]3[C]4[C](C12[C])O4)[O] 448.35526001599993 CNP0303195 C28H48O4 71.0854:[C5H11]+;81.07:[C6H9]+;83.0847:[C6H12-H]+;85.1011:[C6H13]+;95.0855:[C7H13-2H]+;107.0867:[C8H13-2H]+;109.1006:[C8H13]+;121.101:[C9H15-2H]+;135.1165:[C10H17-2H]+;141.1631:[C10H20]+H+;143.0671:[C7H11O3]+;253.1817:[C15H24O3]+H+;419.347:[C27H46O3]+H+ UHFFFAOYSA NDAMRELOBOAYDB 51.61842957926635 71.0854_30.0;81.07_29.3;83.0847_30.0;85.1011_71.4;95.0855_48.5;107.0867_28.5;109.1006_45.0;121.101_30.7;135.1165_30.0;141.1631_45.7;143.0671_28.5;253.1817_31.4;419.347_42.8 13 32 1845 1845_CNP0303195 0.5828296604589012 0.4009867384273793 InChI=1S/C28H48O4/c1-17(2)18(3)6-7-19(4)21-8-9-22-23-15-25(31)24-14-20(30)10-11-27(24,16-29)28(23,32)13-12-26(21,22)5/h17,19-25,29-32H,3,6-16H2,1-2,4-5H3 448.0;796.0;348.0;448.0;1044.0;1244.0;796.0;1244.0;1244.0;1508.0;1492.0;1144.0;696.0 2 71.0854:[C]([C])([C])[C]=[C];81.07:[C][C]C(=[C])[C][C];83.0847:[C]([C])([C])C(=[C])[C];85.1011:[C]([C])([C])C(=[C])[C];95.0855:[C]([C][C]=[C])[C]([C])[C];107.0867:[C]1[C][C]([C][C])[C]([C])[C]1;109.1006:[C]([C]C(=[C])[C][C])[C][C];121.101:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;135.1165:[C]1[C][C]([C]([C])[C])C([C])([C])[C]1;141.1631:[C]([C][C][C]([C])[C])[C]([C])[C][C];143.0671:[C]([C][C]([C][O])[C]([C])[C][O])[O];253.1817:[C]1[C][C]C2([C])[C][C]C3([C]([C][C]([C][C]3[C][O])[O])[C]12)[O];419.347:[C]([C]C(=[C])[C]([C])[C])[C]([C])[C]1[C][C][C]2[C]3[C][C]([C]([C])C([C][C])([C][O])C3([C][C]C12[C])[O])[O] 448.35526001599993 CNP0018049 C28H48O4 71.0854:[C5H9+H]+H+;81.07:[C6H10-H]+;83.0847:[C6H11]+;85.1011:[C6H11+H]+H+;95.0855:[C7H11]+;107.0867:[C8H13-2H]+;109.1006:[C8H14-H]+;121.101:[C9H15-2H]+;135.1165:[C10H17-2H]+;141.1631:[C10H18+2H]+H+;143.0671:[C7H12O3-H]+;253.1817:[C15H23O3+H]+H+;419.347:[C27H46O3]+H+ UHFFFAOYSA IXRQKODUBYDRKP 51.31917942338339 71.0854_30.0;81.07_29.3;83.0847_30.0;85.1011_71.4;95.0855_48.5;107.0867_28.5;109.1006_45.0;121.101_30.7;135.1165_30.0;141.1631_45.7;143.0671_28.5;253.1817_31.4;419.347_42.8 13 32 1845 1845_CNP0018049 0.651644317614414 0.3863410750110809 InChI=1S/C28H48O4/c1-17(2)18(3)7-8-19(4)22-9-10-23(26(22,5)13-14-29)21-15-24-28(32-24)16-20(30)11-12-27(28,6)25(21)31/h17-24,29-30H,7-16H2,1-6H3 348.0;1244.0;1244.0;796.0;348.0;1244.0;1244.0;1244.0;1592.0;696.0;696.0 2 71.0854:[C]([C])([C])[C][C];81.07:[C][C][C][C]([C])[C];83.0847:[C][C][C]([C])[C][C];85.1011:[C]([C])([C])[C]([C])[C];95.0855:[C]([C])[C]([C])[C][C][C];109.1006:[C]([C][C][C])[C]([C])[C][C];121.0274:[C]1[C][C]2[C]([C]([C])C1=O)O2;141.1631:[C]([C][C]([C])[C]([C])[C])[C]([C])[C];151.028:[C]1[C][C]([C]C2([C]O2)[C]1[C]=O)[O];253.1817:[C]([C])C1([C])C([C]([C][C]2C1([C])O2)[C][C]([C])[C][C][O])=O;419.347:[C]([C][C]([C])[C]([C])[C])[C]([C])[C]1[C][C][C]([C]2[C][C]3C([C])(C([C])([C][C])C2=O)O3)C1([C])[C][C][O] 448.35526001599993 CNP0234485 C28H48O4 71.0854:[C5H11]+;81.07:[C6H11-2H]+;83.0847:[C6H12-H]+;85.1011:[C6H13]+;95.0855:[C7H13-2H]+;109.1006:[C8H15-2H]+;121.0274:[C7H7O2-2H]+;141.1631:[C10H20]+H+;151.028:[C8H9O3-2H]+;253.1817:[C15H22O3+2H]+H+;419.347:[C27H46O3]+H+ UHFFFAOYSA DIFSFFZHWQSHBX 49.44479467045316 71.0854_30.0;81.07_29.3;83.0847_30.0;85.1011_71.4;95.0855_48.5;109.1006_45.0;121.0274_62.8;141.1631_45.7;151.028_45.0;253.1817_31.4;419.347_42.8 11 32 1845 1845_CNP0234485 0.6176079815820897 0.385781810702812 InChI=1S/C28H48O4/c1-17(2)23-13-7-19(5)15-25(23)31-27(29)21-9-11-22(12-10-21)28(30)32-26-16-20(6)8-14-24(26)18(3)4/h17-26H,7-16H2,1-6H3 696.0;796.0;696.0;696.0;920.0;808.0;920.0;1244.0;908.0;460.0;1191.0 2 71.0854:[C]([C])([C])[C][C];81.07:[C]1[C][C][C][C][C]1;83.0847:[C]1[C][C][C][C][C]1;85.1011:[C]([C])[C][C]([C])[C];95.0855:[C]1[C][C]([C])[C][C][C]1;109.1006:[C]([C][C]([C])[C])[C][C][C];141.1631:[C]1[C][C]([C])[C][C][C]1[C]([C])[C];168.0365:[C]1[C][C]([C][C][C]1C(=O)[O])C(=O)[O];173.0789:[C]1[C][C]([C][C][C]1C(=O)[O])C(=O)[O];253.1817:[C]1[C][C]([C][C][C]1[C]=O)C(=O)O[C]2[C][C]([C])[C][C][C]2;419.347:[C]1[C][C]([C][C][C]1C(=O)O[C]2[C][C]([C])[C][C][C]2[C]([C])[C])[C]O[C]3[C][C]([C])[C][C][C]3[C][C] 448.355260016 CNP0156038 C28H48O4 71.0854:[C5H10]+H+;81.07:[C6H10-H]+;83.0847:[C6H10]+H+;85.1011:[C6H12]+H+;95.0855:[C7H12-H]+;109.1006:[C8H15-2H]+;141.1631:[C10H19+H]+H+;168.0365:[C8H10O4-2H]+;173.0789:[C8H10O4+2H]+H+;253.1817:[C15H22O3+2H]+H+;419.347:[C27H45O3+H]+H+ UHFFFAOYSA KRLZDCUGJCHXMY 49.37321877371974 71.0854_30.0;81.07_29.3;83.0847_30.0;85.1011_71.4;95.0855_48.5;109.1006_45.0;141.1631_45.7;168.0365_47.8;173.0789_47.8;253.1817_31.4;419.347_42.8 11 32 1845 1845_CNP0156038 0.5653348117352787 0.3844452128628615 InChI=1S/C28H48O4/c1-17(7-6-8-18(2)26(31)32-5)21-9-10-22-25-23(12-14-28(21,22)4)27(3)13-11-20(29)15-19(27)16-24(25)30/h17-25,29-30H,6-16H2,1-5H3 696.0;1044.0;1044.0;1144.0;1044.0;1156.0;1044.0;1244.0;1244.0;1044.0;1144.0;1492.0;696.0 2 71.0854:[C][C][C][C][C];81.07:[C]1[C][C][C]([C])[C]1;83.0847:[C][C][C][C]([C])[C];85.1011:[C][C][C][C]([C])[C];95.0855:[C]1[C][C]C([C])([C])[C]1;107.0867:[C]1[C][C][C][C]([C])[C]1[C];109.1006:[C]1[C][C]([C][C])[C]([C])[C]1;121.101:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;133.1004:[C]1[C][C]C2([C])[C][C][C][C][C]12;135.1165:[C]1[C][C]C2([C])[C][C][C][C][C]12;141.1631:[C]([C][C][C][C])[C]([C])[C][C][C];253.1817:[C]([C][C][C]([C])C(=O)O[C])[C]([C])[C][C][C][C][C][C][O];419.347:[C]([C][C][C]([C])C(=O)O[C])[C]([C])[C]1[C][C][C]2[C]3[C]([C][C]C12[C])C([C])([C][C])[C]([C])[C][C]3[O] 448.35526001599993 CNP0276987 C28H48O4 71.0854:[C5H10]+H+;81.07:[C6H9]+;83.0847:[C6H11]+;85.1011:[C6H11+H]+H+;95.0855:[C7H11]+;107.0867:[C8H12-H]+;109.1006:[C8H13]+;121.101:[C9H15-2H]+;133.1004:[C10H15-2H]+;135.1165:[C10H15]+;141.1631:[C10H19+H]+H+;253.1817:[C15H26O3-H]+;419.347:[C27H46O3]+H+ UHFFFAOYSA MLFCVGMJWKXAOJ 49.202157993419775 71.0854_30.0;81.07_29.3;83.0847_30.0;85.1011_71.4;95.0855_48.5;107.0867_28.5;109.1006_45.0;121.101_30.7;133.1004_32.8;135.1165_30.0;141.1631_45.7;253.1817_31.4;419.347_42.8 13 32 1845 1845_CNP0276987 0.5676201707638747 0.3787465890447023 InChI=1S/C28H48O4/c1-16(2)17(3)7-8-18(4)22-14-23(30)25-20-13-24(31)28(32)15-19(29)9-12-27(28,6)21(20)10-11-26(22,25)5/h13,16-19,21-25,29-32H,7-12,14-15H2,1-6H3 348.0;1244.0;796.0;348.0;1244.0;1244.0;1392.0;1492.0;696.0;696.0;1044.0 2 71.0854:[C]([C])([C])[C][C];81.07:[C]([C])[C]([C])[C][C];83.0847:[C][C][C]([C])[C][C];85.1011:[C]([C])([C])[C]([C])[C];95.0855:[C]([C][C][C])[C]([C])[C];109.1006:[C]([C][C][C])[C]([C])[C][C];117.054:[C]([C])([C][C]([C][O])[O])[O];141.1631:[C]([C][C]([C])[C]([C])[C])[C]([C])[C];143.0671:[C]1[C][C]([C]C([C][O])([C]1)[O])[O];253.1817:[C]([C][C]1[C]=[C][C](C([C][C]([C])[O])(C1([C])[C])[O])[O])[C][C];419.347:[C]([C][C]([C])[C]([C])[C])[C]([C])[C]1[C][C]([C]2C3=[C][C](C([C])(C([C])([C][C])[C]3[C][C]C12[C])[O])[O])[O] 448.35526001599993 CNP0124334 C28H48O4 71.0854:[C5H11]+;81.07:[C6H11-2H]+;83.0847:[C6H12-H]+;85.1011:[C6H13]+;95.0855:[C7H13-2H]+;109.1006:[C8H15-2H]+;117.054:[C5H9O3]+;141.1631:[C10H20]+H+;143.0671:[C7H11O3]+;253.1817:[C15H23O3+H]+H+;419.347:[C27H46O3]+H+ UHFFFAOYSA SXIGWUNOQFOPHO 48.4728353745785 71.0854_30.0;81.07_29.3;83.0847_30.0;85.1011_71.4;95.0855_48.5;109.1006_45.0;117.054_57.8;141.1631_45.7;143.0671_28.5;253.1817_31.4;419.347_42.8 11 32 1845 1845_CNP0124334 0.9432803567454641 0.361215219868899 InChI=1S/C28H48O4/c1-17(2)18(3)7-8-19(4)22-9-10-23(27(22,5)13-14-29)21-16-25(31)24-15-20(30)11-12-28(24,6)26(21)32/h7-8,17-25,29-31H,9-16H2,1-6H3 348.0;796.0;696.0;612.0;1044.0;1244.0;796.0;1144.0;1244.0;1244.0;696.0 2 71.0854:[C]([C])([C])[C][C];81.07:[C]=[C][C]([C])[C][C];83.0847:[C]=[C][C]([C])[C][C];85.1011:[C]([C])([C])[C]([C])[C];95.0855:[C](=[C])[C]([C])[C][C][C];107.0867:[C](=[C][C][C])[C]([C])[C][C];109.1006:[C](=[C][C]([C])[C][C])[C][C];121.101:[C](=[C][C]([C])[C][C])[C]([C])[C];135.1165:[C](=[C][C]([C])[C][C])[C]([C])[C][C];253.1817:[C]1[C][C]([C][C]2[C]([C][C]([C][C]([C])[C])C(C12[C])=O)[O])[O];419.347:[C](=[C][C]([C])[C]([C])[C])[C]([C])[C]1[C][C][C]([C]2[C][C]([C]([C])C([C])([C][C])C2=O)[O])C1([C])[C][C][O] 448.35526001599993 CNP0431583 C28H48O4 71.0854:[C5H11]+;81.07:[C6H10-H]+;83.0847:[C6H10]+H+;85.1011:[C6H12]+H+;95.0855:[C7H11]+;107.0867:[C8H13-2H]+;109.1006:[C8H14-H]+;121.101:[C9H15-2H]+;135.1165:[C10H17-2H]+;253.1817:[C15H23O3+H]+H+;419.347:[C27H46O3]+H+ UHFFFAOYSA MNYMBHVNPKVRGI 46.22913154587056 71.0854_30.0;81.07_29.3;83.0847_30.0;85.1011_71.4;95.0855_48.5;107.0867_28.5;109.1006_45.0;121.101_30.7;135.1165_30.0;253.1817_31.4;419.347_42.8 11 32 1845 1845_CNP0431583 0.7518573840376049 0.3595689376821774 InChI=1S/C28H48O4/c1-24(2)19-9-14-26(4)20(25(19,3)12-10-21(24)30)16-18(29)23-17(8-13-27(23,26)5)28(6)15-11-22(31-7)32-28/h17-23,29-30H,8-16H2,1-7H3 1256.0;1044.0;1056.0;1256.0;1492.0;1504.0;1404.0;1392.0;1156.0;1156.0;1592.0;696.0 2 71.0854:[C]([C])[C]([C])[C];81.07:[C]1[C][C][C][C]1[C];83.0847:[C][C][C][C]([C])[C];85.1011:[C][C][C][C]([C])[C];95.0855:[C]([C])[C]([C])[C]([C])[C];107.0867:[C]1[C][C]([C][C]1[C])[C][C];109.1006:[C]1[C][C]([C][C]1[C])[C][C];121.101:[C]1[C][C]C([C])([C])[C][C]1[C];135.1165:[C]1[C][C]C([C])([C])[C]([C])[C]1[C];141.1631:[C]([C])[C]([C])[C]([C][C])[C]([C])[C];253.1817:[C]1[C][C]([C]([C][O])C1([C])[C][C])C2([C])[C][C][C](O[C])O2;419.347:[C]1[C][C](C([C])([C])[C]2[C][C]C([C])([C]([C])C12[C])C3([C])[C][C][C]([C]3)C4([C])[C][C][C](O[C])O4)[O] 448.35526001599993 CNP0208809 C28H48O4 71.0854:[C5H8+2H]+H+;81.07:[C6H9]+;83.0847:[C6H10]+H+;85.1011:[C6H10+2H]+H+;95.0855:[C7H12-H]+;107.0867:[C8H12-H]+;109.1006:[C8H12]+H+;121.101:[C9H14-H]+;135.1165:[C10H16-H]+;141.1631:[C10H18+2H]+H+;253.1817:[C15H25O3]+;419.347:[C27H46O3]+H+ UHFFFAOYSA GKPZEBOKFGNWQM 46.01843667039107 71.0854_30.0;81.07_29.3;83.0847_30.0;85.1011_71.4;95.0855_48.5;107.0867_28.5;109.1006_45.0;121.101_30.7;135.1165_30.0;141.1631_45.7;253.1817_31.4;419.347_42.8 12 32 1845 1845_CNP0208809 0.5444835319671305 0.3587475354972649 InChI=1S/C28H48O4/c1-16(2)17(3)6-7-18(15-29)20-10-11-21-19-8-9-22-26(32)23(30)12-13-27(22,4)25(19)24(31)14-28(20,21)5/h16,18-26,29-32H,3,6-15H2,1-2,4-5H3 448.0;796.0;348.0;448.0;1044.0;796.0;1144.0;908.0;1144.0;696.0 2 71.0854:[C]([C])([C])[C]=[C];81.07:[C][C]C(=[C])[C][C];83.0847:[C]([C])([C])C(=[C])[C];85.1011:[C]([C])([C])C(=[C])[C];95.0855:[C]1[C][C]C([C])([C])[C]1;109.1006:[C]([C]C(=[C])[C]([C])[C])[C];121.101:[C]([C]C(=[C])[C]([C])[C])[C][C];135.1165:[C]([C]C(=[C])[C]([C])[C])[C][C][C];253.1817:[C]1[C][C]2[C][C]([C])[C][C]([C]2[C]3[C][C][C]([C]([C]13)[O])[O])[O];419.347:[C]([C]C(=[C])[C]([C])[C])[C]([C][O])[C]1[C][C][C]2[C]3[C][C][C]([C][O])C([C])([C][C])[C]3[C]([C]C12[C])[O] 448.35526001599993 CNP0284610 C28H48O4 71.0854:[C5H9+H]+H+;81.07:[C6H10-H]+;83.0847:[C6H11]+;85.1011:[C6H11+H]+H+;95.0855:[C7H11]+;109.1006:[C8H14-H]+;121.101:[C9H15-2H]+;135.1165:[C10H16-H]+;253.1817:[C15H23O3+H]+H+;419.347:[C27H46O3]+H+ UHFFFAOYSA OWQHCRABNNQOPE 45.91331178204287 71.0854_30.0;81.07_29.3;83.0847_30.0;85.1011_71.4;95.0855_48.5;109.1006_45.0;121.101_30.7;135.1165_30.0;253.1817_31.4;419.347_42.8 10 32 1845 1845_CNP0284610 0.6103131293773031 0.3566311074576719 InChI=1S/C28H48O4/c1-16(18(3)15-29)6-7-17(2)22-14-25(32)26-20-13-24(31)23-12-19(30)8-10-27(23,4)21(20)9-11-28(22,26)5/h6-7,16-26,29-32H,8-15H2,1-5H3 808.0;696.0;696.0;896.0;708.0;1244.0;796.0;1392.0;908.0;1156.0;696.0 2 71.0854:[C]([C])[C]([C])[C];81.07:[C]=[C][C]([C])[C][C];83.0847:[C](=[C][C][C])[C][C];85.1011:[C](=[C][C][C])[C][C];95.0855:[C]=[C][C]([C])[C]([C])[C];107.0867:[C](=[C][C][C])[C]([C])[C][C];109.1006:[C](=[C][C]([C])[C][C])[C][C];121.101:[C](=[C][C]([C])[C]([C])[C])[C][C];135.1165:[C](=[C][C]([C])[C]([C])[C])[C]([C])[C];253.1817:[C]([C])([C][C]1[C]([C][C]([C]([C])C1([C])[C])[C][C]([C])[O])[O])[O];419.347:[C](=[C][C]([C])[C]([C])[C][O])[C]([C])[C]1[C][C]([C]2[C]3[C][C]([C]([C])C([C])([C][C])[C]3[C][C]C12[C])[O])[O] 448.35526001599993 CNP0252176 C28H48O4 71.0854:[C5H9+H]+H+;81.07:[C6H9]+;83.0847:[C6H10]+H+;85.1011:[C6H10+2H]+H+;95.0855:[C7H11]+;107.0867:[C8H13-2H]+;109.1006:[C8H14-H]+;121.101:[C9H15-2H]+;135.1165:[C10H16-H]+;253.1817:[C15H25O3]+;419.347:[C27H46O3]+H+ UHFFFAOYSA DUCRVTKCYSCQLO 45.64244658902796 71.0854_30.0;81.07_29.3;83.0847_30.0;85.1011_71.4;95.0855_48.5;107.0867_28.5;109.1006_45.0;121.101_30.7;135.1165_30.0;253.1817_31.4;419.347_42.8 11 32 1845 1845_CNP0252176 0.8365200658011082 0.355751090401999 InChI=1S/C28H48O4/c1-16(18(3)15-29)6-7-17(2)22-14-25(32)26-20-13-24(31)23-12-19(30)8-10-27(23,4)21(20)9-11-28(22,26)5/h17-26,29-32H,1,6-15H2,2-5H3 1144.0;696.0;696.0;896.0;708.0;1244.0;796.0;1392.0;908.0;1156.0;696.0 2 71.0854:[C]([C])([C])[C][C];81.07:[C][C]C(=[C])[C][C];83.0847:[C]([C][C]=[C])[C][C];85.1011:[C]([C][C]=[C])[C][C];95.0855:[C][C]C(=[C])[C]([C])[C];107.0867:[C]([C][C]=[C])[C]([C])[C][C];109.1006:[C]([C]C(=[C])[C][C])[C][C];121.101:[C]([C]C(=[C])[C]([C])[C])[C][C];135.1165:[C]([C]C(=[C])[C]([C])[C])[C]([C])[C];253.1817:[C]([C])([C][C]1[C]([C][C]([C]([C])C1([C])[C])[C][C]([C])[O])[O])[O];419.347:[C]([C]C(=[C])[C]([C])[C][O])[C]([C])[C]1[C][C]([C]2[C]3[C][C]([C]([C])C([C])([C][C])[C]3[C][C]C12[C])[O])[O] 448.35526001599993 CNP0144826 C28H48O4 71.0854:[C5H9+H]+H+;81.07:[C6H9]+;83.0847:[C6H10]+H+;85.1011:[C6H10+2H]+H+;95.0855:[C7H11]+;107.0867:[C8H13-2H]+;109.1006:[C8H14-H]+;121.101:[C9H15-2H]+;135.1165:[C10H16-H]+;253.1817:[C15H25O3]+;419.347:[C27H46O3]+H+ UHFFFAOYSA KZKDLDINCJUKQF 45.52982003845216 71.0854_30.0;81.07_29.3;83.0847_30.0;85.1011_71.4;95.0855_48.5;107.0867_28.5;109.1006_45.0;121.101_30.7;135.1165_30.0;253.1817_31.4;419.347_42.8 11 32 1845 1845_CNP0144826 0.615087543045178 0.349199595826713 InChI=1S/C28H48O4/c1-16(2)17(3)7-12-28(6,32)25-23(31)15-21-24-20(9-11-27(21,25)5)26(4)10-8-19(29)13-18(26)14-22(24)30/h14,16-17,19-25,29-32H,7-13,15H2,1-6H3 348.0;1392.0;796.0;348.0;1392.0;1056.0;1256.0;1044.0;1256.0;696.0 2 71.0854:[C]([C])([C])[C][C];81.07:C([C])(=[C])[C]([C])[C];83.0847:[C][C][C]([C])[C][C];85.1011:[C]([C])([C])[C]([C])[C];95.0855:[C]([C])[C]([C])C([C])=[C];107.0867:[C]1[C][C][C]C(=[C])[C]1[C];109.1006:[C]1[C][C][C]C(=[C])[C]1[C];135.1165:[C]([C][C]([C])[C]([C])[C])[C]([C])[C];253.1817:[C]1[C][C][C]([C]2[C][C]([C](C12[C])C([C])([C][C])[O])[O])[C][O];419.347:[C]([C])C1([C])C([C])=[C][C]([C]2[C]1[C][C]C3([C])[C]2[C][C]([C]3C([C])([C][C][C]([C])[C]([C])[C])[O])[O])[O] 448.35526001599993 CNP0158088 C28H48O4 71.0854:[C5H11]+;81.07:[C6H8]+H+;83.0847:[C6H12-H]+;85.1011:[C6H13]+;95.0855:[C7H10]+H+;107.0867:[C8H10]+H+;109.1006:[C8H10+2H]+H+;135.1165:[C10H17-2H]+;253.1817:[C15H25O3]+;419.347:[C27H46O3]+H+ UHFFFAOYSA NAPNLPVMHUZNFG 44.69134511302439 71.0854_30.0;81.07_29.3;83.0847_30.0;85.1011_71.4;95.0855_48.5;107.0867_28.5;109.1006_45.0;135.1165_30.0;253.1817_31.4;419.347_42.8 10 32 1845 1845_CNP0158088 0.9057600097822716 0.3447639017342284 InChI=1S/C28H48O4/c1-16(2)18(15-29)7-6-17(3)22-14-25(32)26-20-13-24(31)23-12-19(30)8-10-27(23,4)21(20)9-11-28(22,26)5/h6-7,16-26,29-32H,8-15H2,1-5H3 808.0;696.0;796.0;1172.0;708.0;796.0;1392.0;908.0;1156.0;696.0 2 71.0854:[C]([C])([C])[C][C];81.07:[C](=[C])[C][C]([C])[C];83.0847:[C](=[C])[C][C]([C])[C];85.1011:[C]([C])([C])[C]([C])[C];95.0855:[C](=[C])[C]([C])[C]([C])[C];109.1006:[C](=[C][C][C])[C][C]([C])[C];121.101:[C](=[C][C][C])[C]([C])[C]([C])[C];135.1165:[C](=[C][C]([C])[C])[C]([C])[C]([C])[C];253.1817:[C]([C])([C][C]1[C]([C][C]([C]([C])C1([C])[C])[C][C]([C])[O])[O])[O];419.347:[C](=[C][C]([C])[C]1[C][C]([C]2[C]3[C][C]([C]([C])C([C])([C][C])[C]3[C][C]C12[C])[O])[O])[C]([C][O])[C]([C])[C] 448.355260016 CNP0244696 C28H48O4 71.0854:[C5H9+H]+H+;81.07:[C6H9]+;83.0847:[C6H9+H]+H+;85.1011:[C6H10+2H]+H+;95.0855:[C7H11]+;109.1006:[C8H14-H]+;121.101:[C9H15-2H]+;135.1165:[C10H16-H]+;253.1817:[C15H25O3]+;419.347:[C27H46O3]+H+ UHFFFAOYSA OPELMUKUWKWTPN 44.12365506449006 71.0854_30.0;81.07_29.3;83.0847_30.0;85.1011_71.4;95.0855_48.5;109.1006_45.0;121.101_30.7;135.1165_30.0;253.1817_31.4;419.347_42.8 10 32 1845 1845_CNP0244696 0.8497493671740872 0.3320466907534316 InChI=1S/C28H48O4/c1-11-17(3)13-19(5)26(30)21(7)15-23(9)28(32)24(10)16-22(8)27(31)20(6)14-18(4)25(29)12-2/h13-17,20-21,24,26-28,30-32H,11-12H2,1-10H3 612.0;796.0;696.0;896.0;808.0;708.0;348.0;908.0;1191.0 2 71.0854:[C]([C])[C]([C])[C];81.07:[C]([C])([C])[C]=[C][C];83.0847:[C]([C])([C])[C]=[C][C];85.1011:[C]([C])([C])[C]=[C][C];107.0867:[C]([C])[C]([C])[C]=C([C])[C];109.1006:[C]([C])[C]([C])[C]=C([C])[C];135.1165:[C]([C])[C]([C])[C]=C([C])[C][C][C];253.1817:[C]([C])C(C([C])=[C][C]([C])[C](C([C])=[C][C]([C])[C][O])[O])=O;419.347:[C]([C])[C]C([C])=[C][C]([C])[C](C([C])=[C][C]([C])[C](C([C])=[C][C]([C])[C](C([C])=[C][C]([C])[C])[O])[O])[O] 448.355260016 CNP0357914 C28H48O4 71.0854:[C5H10]+H+;81.07:[C6H10-H]+;83.0847:[C6H10]+H+;85.1011:[C6H10+2H]+H+;107.0867:[C8H12-H]+;109.1006:[C8H12]+H+;135.1165:[C10H17-2H]+;253.1817:[C15H25O3]+;419.347:[C27H45O3+H]+H+ UHFFFAOYSA MFSKGDFHTCLHJG 42.49607796643416 71.0854_30.0;81.07_29.3;83.0847_30.0;85.1011_71.4;107.0867_28.5;109.1006_45.0;135.1165_30.0;253.1817_31.4;419.347_42.8 9 32 1845 1845_CNP0357914 0.4213765078750906 0.3210662619003016 InChI=1S/C28H48O4/c1-15(2)16(3)25(31)26(32)17(4)20-7-8-21-19-14-24(30)23-13-18(29)9-11-28(23,6)22(19)10-12-27(20,21)5/h15-23,25-26,29,31-32H,7-14H2,1-6H3 348.0;808.0;708.0;908.0;1044.0;1244.0;1044.0;1244.0;1244.0;1044.0;696.0 2 71.0854:[C]([C])([C])[C][C];81.07:[C]([C])([C])[C]([C])[C];83.0847:[C]([C])([C])[C]([C])[C];85.1011:[C]([C])([C])[C]([C])[C];95.0855:[C]1[C][C]C([C])([C])[C]1;107.0867:[C]1[C][C]C([C])([C][C])[C]1;109.1006:[C]1[C][C]C([C])([C][C])[C]1;121.101:[C]1[C][C]([C][C])C([C])([C])[C]1;133.1004:[C]1[C][C]C2([C])[C][C][C][C][C]12;135.1165:[C]1[C][C]C2([C])[C][C][C][C][C]12;419.347:[C]1[C][C]([C]([C])[C]([C]([C]([C])[C]([C])[C])[O])[O])C2([C])[C][C][C]3[C]([C]C([C]([C])C3([C])[C][C])=O)[C]12 448.35526001599993 CNP0204072 C28H48O4 71.0854:[C5H11]+;81.07:[C6H10-H]+;83.0847:[C6H10]+H+;85.1011:[C6H10+2H]+H+;95.0855:[C7H11]+;107.0867:[C8H13-2H]+;109.1006:[C8H13]+;121.101:[C9H15-2H]+;133.1004:[C10H15-2H]+;135.1165:[C10H15]+;419.347:[C27H46O3]+H+ UHFFFAOYSA SBSXXCCMIWEPEE 41.09077812866527 71.0854_30.0;81.07_29.3;83.0847_30.0;85.1011_71.4;95.0855_48.5;107.0867_28.5;109.1006_45.0;121.101_30.7;133.1004_32.8;135.1165_30.0;419.347_42.8 11 32 1845 1845_CNP0204072 0.5418315295108466 0.3185634421047246 InChI=1S/C28H48O4/c1-16(25(3,4)31)13-23(30)17(2)20-7-8-21-19-14-24-28(32-24)15-18(29)9-12-27(28,6)22(19)10-11-26(20,21)5/h16-24,29-31H,7-15H2,1-6H3 808.0;908.0;708.0;808.0;1044.0;1244.0;1044.0;1244.0;1244.0;1044.0;696.0 2 71.0854:[C]([C])[C]([C])[C];81.07:[C]([C])([C])[C]([C])[C];83.0847:[C]([C])([C])[C]([C])[C];85.1011:[C]([C])([C])[C]([C])[C];95.0855:[C]1[C][C]C([C])([C])[C]1;107.0867:[C]1[C][C]C([C])([C][C])[C]1;109.1006:[C]1[C][C]C([C])([C][C])[C]1;121.101:[C]1[C][C]([C][C])C([C])([C])[C]1;133.1004:[C]1[C][C]C2([C])[C][C][C][C][C]12;135.1165:[C]1[C][C]C2([C])[C][C][C][C][C]12;419.347:[C]1[C][C]([C]([C])[C]([C][C]([C])C([C])([C])[O])[O])C2([C])[C][C][C]3[C]([C][C]4C([C])(C3([C])[C][C])O4)[C]12 448.35526001599993 CNP0430813 C28H48O4 71.0854:[C5H9+H]+H+;81.07:[C6H11-2H]+;83.0847:[C6H11]+;85.1011:[C6H11+H]+H+;95.0855:[C7H11]+;107.0867:[C8H13-2H]+;109.1006:[C8H13]+;121.101:[C9H15-2H]+;133.1004:[C10H15-2H]+;135.1165:[C10H15]+;419.347:[C27H46O3]+H+ UHFFFAOYSA KOYUOKDHYAXWHZ 40.77046165471567 71.0854_30.0;81.07_29.3;83.0847_30.0;85.1011_71.4;95.0855_48.5;107.0867_28.5;109.1006_45.0;121.101_30.7;133.1004_32.8;135.1165_30.0;419.347_42.8 11 32 1845 1845_CNP0430813 0.5482300183707065 0.3146047520419385 InChI=1S/C28H48O4/c1-17(2)28(32,16-29)13-8-18(3)21-6-7-22-25-23(10-12-27(21,22)5)26(4)11-9-20(30)14-19(26)15-24(25)31/h15,17-18,20-25,29-32H,6-14,16H2,1-5H3 1144.0;1044.0;1044.0;1144.0;1044.0;1056.0;1044.0;1244.0;1244.0;1044.0;696.0 2 71.0854:[C][C][C][C][C];81.07:[C]1[C][C][C]([C])[C]1;83.0847:[C][C][C][C]([C])[C];85.1011:[C][C][C][C]([C])[C];95.0855:[C]1[C][C]C([C])([C])[C]1;107.0867:[C]1[C][C][C]C(=[C])[C]1[C];109.1006:[C]1[C][C]([C][C])[C]([C])[C]1;121.101:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;133.1004:[C]1[C][C]C2([C])[C][C][C][C][C]12;135.1165:[C]1[C][C]C2([C])[C][C][C][C][C]12;419.347:[C]1[C][C]([C]([C])[C][C]C([C][O])([C]([C])[C])[O])C2([C])[C][C][C]3[C]([C]12)[C]([C]=C([C])C3([C])[C][C])[O] 448.355260016 CNP0116860 C28H48O4 71.0854:[C5H9+H]+H+;81.07:[C6H9]+;83.0847:[C6H11]+;85.1011:[C6H11+H]+H+;95.0855:[C7H11]+;107.0867:[C8H10]+H+;109.1006:[C8H13]+;121.101:[C9H15-2H]+;133.1004:[C10H15-2H]+;135.1165:[C10H15]+;419.347:[C27H46O3]+H+ UHFFFAOYSA IOUFZQNFNWOOHO 40.26381964852254 71.0854_30.0;81.07_29.3;83.0847_30.0;85.1011_71.4;95.0855_48.5;107.0867_28.5;109.1006_45.0;121.101_30.7;133.1004_32.8;135.1165_30.0;419.347_42.8 11 32 1845 1845_CNP0116860 0.8296738672547691 0.3068188337359565 InChI=1S/C28H48O4/c1-15(2)16(3)25(31)26(32)17(4)20-9-10-21-19-8-7-18-13-23(29)24(30)14-28(18,6)22(19)11-12-27(20,21)5/h15,17-26,29-32H,3,7-14H2,1-2,4-6H3 448.0;708.0;908.0;1044.0;1244.0;1044.0;1244.0;1244.0;1044.0;696.0 2 71.0854:[C]([C])([C])[C]=[C];81.07:[C]([C])([C])C(=[C])[C];83.0847:[C]([C])([C])C(=[C])[C];95.0855:[C]1[C][C]C([C])([C])[C]1;107.0867:[C]1[C][C]C([C])([C][C])[C]1;109.1006:[C]1[C][C]C([C])([C][C])[C]1;121.101:[C]1[C][C]([C][C])C([C])([C])[C]1;133.1004:[C]1[C][C]C2([C])[C][C][C][C][C]12;135.1165:[C]1[C][C]C2([C])[C][C][C][C][C]12;419.347:[C]1[C][C]([C])C([C])([C][C][O])[C]2[C][C]C3([C])[C]([C][C][C]3[C]12)[C]([C])[C]([C](C(=[C])[C]([C])[C])[O])[O] 448.35526001599993 CNP0276624 C28H48O4 71.0854:[C5H9+H]+H+;81.07:[C6H8]+H+;83.0847:[C6H8+2H]+H+;95.0855:[C7H11]+;107.0867:[C8H13-2H]+;109.1006:[C8H13]+;121.101:[C9H15-2H]+;133.1004:[C10H15-2H]+;135.1165:[C10H15]+;419.347:[C27H46O3]+H+ UHFFFAOYSA YCYJLHFHRKUCQX 39.26736041376692 71.0854_30.0;81.07_29.3;83.0847_30.0;95.0855_48.5;107.0867_28.5;109.1006_45.0;121.101_30.7;133.1004_32.8;135.1165_30.0;419.347_42.8 10 32 1845 1845_CNP0276624 0.5719547965661567 0.2191546292845828 InChI=1S/C26H45N3O3/c1-19(30)28-15-8-20(9-16-28)27-22-18-24(2,3)21-17-25(4,32)11-12-26(21,22)10-7-23(31)29-13-5-6-14-29/h20-22,27,32H,5-18H2,1-4H3/p+1 1158.0;1015.0;1392.0;1492.0;1506.0;1191.0 2 60.0809:[C][C][C][N+];71.0854:[C][C][C][C][C];83.0847:[C]([C])C([C])([C])[C];85.1011:[C]([C])C([C])([C])[C];179.0917:[C]([C]C([N])=O)[C]1[C][C]C([C])([C][C]1)[O];419.347:[C]1[C][C]N([C]1)C([C][C]C23[C][C]C([C])([C][C]3C([C])([C])[C][C]2[N+][C]4[C][C]N([C][C]4)[C])[O])=O 448.35336875209 CNP0051167 C26H46N3O3+ 60.0809:[C3H7N+2H]+H+;71.0854:[C5H9+H]+H+;83.0847:[C6H11]+;85.1011:[C6H11+H]+H+;179.0917:[C10H15NO2-2H]+;419.347:[C25H43N3O2+H]+H+ UHFFFAOYSA ZBSMBOUJSILFQA 28.047899503682554 60.0809_92.8;71.0854_30.0;83.0847_30.0;85.1011_71.4;179.0917_53.5;419.347_42.8 6 32 1845 1845_CNP0051167 0.3207382067399216 1.0 InChI=1S/C17H26O4/c1-2-3-4-5-6-7-8-9-10-11-13-12-14(18)16(20)17(21)15(13)19/h12,20-21H,2-11H2,1H3 1244.0;1244.0;1244.0;708.0;1244.0;708.0;348.0;1044.0 2 107.0492:[C]([C])[C][C]C(=[C])[C]=O;121.0307:[C]([C])[C]C(=[C][C]=O)[C]=O;135.1174:[C]([C])[C][C][C][C][C][C][C]=[C];149.0234:[C]([C])C1=[C]C([C]=C(C1=O)[O])=O;149.0598:[C]([C])[C][C][C]C(=[C][C]=O)[C]=O;150.0279:[C]([C])C1=[C]C([C]=C(C1=O)[O])=O;167.0327:[C]([C])C1=[C]C(C(=C(C1=O)[O])[O])=O;167.0709:[C]([C])[C][C]C(=[C])C(C(=[C][O])[O])=O 294.183109312 CNP0210932 C17H26O4 107.0492:[C7H9O-2H]+;121.0307:[C7H7O2-2H]+;135.1174:[C10H17-2H]+;149.0234:[C8H5O3]+;149.0598:[C9H11O2-2H]+;150.0279:[C8H5O3]+H+;167.0327:[C8H7O4]+;167.0709:[C9H11O3]+ UHFFFAOYSA JPFXYNDBKFIYLX 131.13365672484477 107.0492_149.9;121.0307_87.4;135.1174_66.2;149.0234_999.0;149.0598_73.7;150.0279_78.7;167.0327_59.9;167.0709_162.3 8 15 1093 1093_CNP0210932 1.0 0.935464623324828 InChI=1S/C17H26O4/c1-3-4-5-6-7-8-9-10-14(18)13-11-15(19)12(2)16(20)17(13)21/h11,19-21H,3-10H2,1-2H3 1772.0;708.0;708.0;1772.0;708.0;348.0;1191.0 2 107.0492:[C]([C])[C][C]C([c][c])=O;121.0307:c1([C])[c][c][c]c(c1[O])[O];149.0234:c1([C])[c][c]c([C]=O)c(c1[O])[O];149.0598:[C]([C])[C]C([c][c]c([c][C])[O])=O;150.0279:c1([C])[c][c]c([C]=O)c(c1[O])[O];167.0327:c1([C])c([c]c([C]=O)c(c1[O])[O])[O];167.0709:c1([C])c([c]c([C][C])c(c1[O])[O])[O] 294.183109312 CNP0169160 C17H26O4 107.0492:[C7H9O-2H]+;121.0307:[C7H5O2]+;149.0234:[C8H5O3]+;149.0598:[C9H11O2-2H]+;150.0279:[C8H5O3]+H+;167.0327:[C8H7O4]+;167.0709:[C9H9O3+H]+H+ UHFFFAOYSA ZUQRFZNWYAMFAC 122.6708967933142 107.0492_149.9;121.0307_87.4;149.0234_999.0;149.0598_73.7;150.0279_78.7;167.0327_59.9;167.0709_162.3 7 15 1093 1093_CNP0169160 0.8385938183512605 0.9320179553942172 InChI=1S/C17H26O4/c1-3-5-6-7-8-12-15(19)17(21)16(20)13-10-9-11-14(18)4-2/h4,14-21H,2-3,5-8,12H2,1H3 448.0;960.0;1160.0;908.0;896.0;796.0;448.0 2 107.0492:[C](=[C])[C](C#CC#[C])[O];121.0307:C(C#C[C]([C])[O])#C[C][O];149.0234:C(C#C[C]([C])[O])#C[C]([C][O])[O];149.0598:[C](=[C])[C]C#CC#C[C]([C][O])[O];150.0279:C(C#[C])#C[C]([C]([C]([C])[O])[O])[O];167.0327:C(C#C[C][O])#C[C]([C]([C][O])[O])[O];167.0709:[C](=[C])[C](C#CC#C[C]([C][O])[O])[O] 294.183109312 CNP0409254 C17H26O4 107.0492:[C7H5O+H]+H+;121.0307:[C7H5O2]+;149.0234:[C8H7O3-2H]+;149.0598:[C9H6O2+2H]+H+;150.0279:[C8H8O3-2H]+;167.0327:[C8H8O4-H]+;167.0709:[C9H9O3+H]+H+ UHFFFAOYSA MMVNLSXYHISWMN 122.21892262405696 107.0492_149.9;121.0307_87.4;149.0234_999.0;149.0598_73.7;150.0279_78.7;167.0327_59.9;167.0709_162.3 7 15 1093 1093_CNP0409254 0.8372993264051753 0.9187060914823216 InChI=1S/C17H26O4/c1-3-4-5-6-7-8-9-15-13(11-17(20)21-2)10-14(18)12-16(15)19/h10,12,18-19H,3-9,11H2,1-2H3 796.0;1684.0;708.0;796.0;708.0;708.0;1191.0 2 121.0307:[c]1[c]c([c]c(c1[C])[O])[O];135.1174:[C]([C])[C][C][C][C][C][C][c][c];149.0234:c1([c]c([c]c([c]1)[O])[O])[C][C]=O;149.0598:[C]([C])[C]c1[c][c]c([c]c1[O])[O];150.0279:c1([c]c([c]c([c]1)[O])[O])[C][C]=O;167.0327:c1([c]c([c]c([c]1)[O])[O])[C]C(=O)[O];167.0709:c1([c]c([c]c([c]1)[O])[O])[C][C]O[C] 294.183109312 CNP0264849 C17H26O4 121.0307:[C7H6O2-H]+;135.1174:[C10H16-H]+;149.0234:[C8H5O3]+;149.0598:[C9H10O2-H]+;150.0279:[C8H5O3]+H+;167.0327:[C8H6O4]+H+;167.0709:[C9H9O3+H]+H+ UHFFFAOYSA ZSWGQEWSHJUFSP 120.47328923146658 121.0307_87.4;135.1174_66.2;149.0234_999.0;149.0598_73.7;150.0279_78.7;167.0327_59.9;167.0709_162.3 7 15 1093 1093_CNP0264849 0.8186885123244801 0.9180303972764045 InChI=1S/C17H26O4/c1-13(2)7-5-4-6-8-17(19)21-12-14-9-10-15(18)16(11-14)20-3/h9-11,13,18H,4-8,12H2,1-3H3 720.0;820.0;708.0;1772.0;708.0;708.0;1191.0 2 107.0492:[c]1[c]c([c][c]c1[O])[C];121.0307:[c]1[c]c([c]c(c1[O])[O])[C];149.0234:[c]1[c]c([c][c]c1[O])[C]O[C]=O;149.0598:[C]([C])[C]C(=O)O[C]c([c][c])[c];150.0279:[c]1[c]c([c][c]c1[O])[C]O[C]=O;167.0327:[c]1[c]c([c]c(c1[O])[O])[C]O[C]=O;167.0709:[c]1[c]c([c]c(c1[O])O[C])[C]O[C] 294.183109312 CNP0165801 C17H26O4 107.0492:[C7H6O]+H+;121.0307:[C7H6O2-H]+;149.0234:[C8H5O3]+;149.0598:[C9H11O2-2H]+;150.0279:[C8H5O3]+H+;167.0327:[C8H6O4]+H+;167.0709:[C9H9O3+H]+H+ UHFFFAOYSA BXBVPYSHEOQGHP 120.38468297941688 107.0492_149.9;121.0307_87.4;149.0234_999.0;149.0598_73.7;150.0279_78.7;167.0327_59.9;167.0709_162.3 7 15 1093 1093_CNP0165801 0.8449403842506193 0.9069441189962576 InChI=1S/C17H26O4/c1-3-4-5-6-7-8-9-11-16(14-21-15(2)18)12-10-13-17(19)20/h9-13H,3-8,14H2,1-2H3,(H,19,20) 796.0;1160.0;908.0;696.0;808.0;960.0;708.0 2 121.0307:[C](=[C])[C]=[C][C]=[C]C([O])=O;135.1174:[C]([C])[C][C][C][C][C][C]=[C][C];149.0234:[C]([C]=[C][C]=O)=[C][C]OC([C])=O;149.0598:[C](=[C])C(=[C][C]=[C])[C]OC([C])=O;150.0279:[C]([C]=[C][C]=O)=[C][C]OC([C])=O;167.0327:[C]([C]=[C]C([O])=O)=C([C])[C]O[C]=O;167.0709:[C]([C])=[C]C(=[C][C]=[C]C([O])=O)[C][O] 294.183109312 CNP0268068 C17H26O4 121.0307:[C7H6O2-H]+;135.1174:[C10H17-2H]+;149.0234:[C8H7O3-2H]+;149.0598:[C9H9O2]+;150.0279:[C8H7O3-H]+;167.0327:[C8H7O4]+;167.0709:[C9H10O3]+H+ UHFFFAOYSA JTDBVAYGXJVBEC 118.93089876907202 121.0307_87.4;135.1174_66.2;149.0234_999.0;149.0598_73.7;150.0279_78.7;167.0327_59.9;167.0709_162.3 7 15 1093 1093_CNP0268068 0.8506587974704694 0.8986649760044898 InChI=1S/C17H26O4/c1-3-4-5-6-14(18)8-9-15(19)11-13-7-10-16(20)17(12-13)21-2/h7,10,12,14,18,20H,3-6,8-9,11H2,1-2H3 808.0;808.0;808.0;808.0;708.0;448.0 2 107.0492:[c]1[c][c][c]c([c]1)O[C];121.0307:[c]1[c]c([C])[c]c(c1[O])[O];149.0234:[c]1[c]c([C][C]=O)[c]c(c1[O])[O];149.0598:[c]1[c]c([C]C([C])=O)[c][c]c1[O];150.0279:[c]1[c]c([C][C]=O)[c]c(c1[O])[O];167.0709:[c]1[c]c([C][C]=O)[c]c(c1[O])O[C] 294.183109312 CNP0279141 C17H26O4 107.0492:[C7H5O+H]+H+;121.0307:[C7H6O2-H]+;149.0234:[C8H6O3-H]+;149.0598:[C9H7O2+H]+H+;150.0279:[C8H6O3]+;167.0709:[C9H9O3+H]+H+ UHFFFAOYSA IOLNKFAEUQKZTJ 117.84522447401363 107.0492_149.9;121.0307_87.4;149.0234_999.0;149.0598_73.7;150.0279_78.7;167.0709_162.3 6 15 1093 1093_CNP0279141 0.8421844003584162 0.8907744568225412 InChI=1S/C17H26O4/c1-3-4-5-6-7-8-9-10-11-12-14(18)15-16(19)13(2)21-17(15)20/h19H,2-12H2,1H3 1256.0;708.0;1256.0;708.0;348.0;1056.0 2 121.0307:[C]([C])C([C]=C([C]=[C])[O])=O;149.0234:[C]([C])C(C1=[C]C(=[C])OC1=O)=O;149.0598:[C]([C])[C][C]C([C]=C([C]=[C])[O])=O;150.0279:[C]([C])C(C1=[C]C(=[C])OC1=O)=O;167.0327:[C]([C])C(C1=C(C(=[C])OC1=O)[O])=O;167.0709:[C]([C])[C][C][C]C(C(=[C][O])[C]=O)=O 294.183109312 CNP0159378 C17H26O4 121.0307:[C7H7O2-2H]+;149.0234:[C8H5O3]+;149.0598:[C9H11O2-2H]+;150.0279:[C8H5O3]+H+;167.0327:[C8H7O4]+;167.0709:[C9H11O3]+ UHFFFAOYSA GEDHKRLYHDTFLB 116.81051184022718 121.0307_87.4;149.0234_999.0;149.0598_73.7;150.0279_78.7;167.0327_59.9;167.0709_162.3 6 15 1093 1093_CNP0159378 0.877288549557216 0.8740626323289594 InChI=1S/C17H26O4/c1-2-3-4-5-6-7-8-9-10-11-13-16(20)14(18)12-15(19)17(13)21/h12,18,20H,2-11H2,1H3 1772.0;708.0;1772.0;708.0;348.0;1044.0 2 121.0307:[C]([C])[C][C]C(C([C])=O)=O;149.0234:[C]([C])C1=C([C]=[C]C(C1=O)=O)[O];149.0598:[C]([C])[C][C][C][C]C(C([C])=O)=O;150.0279:[C]([C])C1=C([C]=[C]C(C1=O)=O)[O];167.0327:[C]([C])C1=C(C(=[C]C(C1=O)=O)[O])[O];167.0709:[C]([C])[C][C][C]C(=[C][O])C([C]=O)=O 294.183109312 CNP0136542 C17H26O4 121.0307:[C7H7O2-2H]+;149.0234:[C8H5O3]+;149.0598:[C9H11O2-2H]+;150.0279:[C8H5O3]+H+;167.0327:[C8H7O4]+;167.0709:[C9H11O3]+ UHFFFAOYSA WDMBNULACUMKOX 114.61902918383996 121.0307_87.4;149.0234_999.0;149.0598_73.7;150.0279_78.7;167.0327_59.9;167.0709_162.3 6 15 1093 1093_CNP0136542 0.8471835409522711 0.8044979909499806 InChI=1S/C17H26O4/c1-12-6-5-7-13(2)15(18)8-10-17(4,20)11-9-16(19)21-14(12)3/h7-12,14-15,18,20H,5-6H2,1-4H3 1156.0;1056.0;1168.0;1056.0;1268.0;1156.0;1168.0;796.0 2 91.0546:[C]([C])=C([C])[C][C]=[C];107.0492:[C](=[C][C])C([C])([C]=[C])[O];121.0307:[C](=[C])[C]([C])[C]=[C]C(=O)[O];135.1174:[C]([C][C]=C([C])[C][C]=[C])[C][C];149.0234:[C](=[C][C])C([C])([C]=[C]C(=O)[O])[O];149.0598:[C](=[C])[C]([C])[C]=[C]C(=O)O[C][C];150.0279:[C](=[C][C])C([C])([C]=[C]C(=O)[O])[O];167.0709:[C](=[C])C([C])([C]=[C]C(=O)O[C][C])[O] 294.183109312 CNP0122200 C17H26O4 91.0546:[C7H8-H]+;107.0492:[C7H7O]+;121.0307:[C7H6O2-H]+;135.1174:[C10H14]+H+;149.0234:[C8H7O3-2H]+;149.0598:[C9H10O2-H]+;150.0279:[C8H7O3-H]+;167.0709:[C9H12O3-H]+ UHFFFAOYSA RLNOIXQIRICASI 105.49676338106204 91.0546_50.0;107.0492_149.9;121.0307_87.4;135.1174_66.2;149.0234_999.0;149.0598_73.7;150.0279_78.7;167.0709_162.3 8 15 1093 1093_CNP0122200 0.7986458549190086 0.8044979909499806 InChI=1S/C17H26O4/c1-11-6-5-7-12(2)15(18)9-8-13(3)16(19)10-17(20)21-14(11)4/h7-11,13-15,18-19H,5-6H2,1-4H3 1156.0;1056.0;1168.0;1056.0;1268.0;1156.0;1168.0;796.0 2 91.0546:[C]([C])=C([C])[C][C]=[C];107.0492:[C](=[C][C]([C])C(=[C])[O])[C];121.0307:[C]=[C][C]([C])[C]=[C]C(=O)[O];135.1174:[C]([C][C]=C([C])[C][C]=[C])[C][C];149.0234:[C](=[C][C]([C])C(=[C]C(=O)[O])[O])[C];149.0598:[C]=[C][C]([C])[C]=[C]C(=O)O[C][C];150.0279:[C](=[C][C]([C])C(=[C]C(=O)[O])[O])[C];167.0709:[C]=[C][C]([C])C(=[C]C(=O)O[C][C])[O] 294.183109312 CNP0342569 C17H26O4 91.0546:[C7H8-H]+;107.0492:[C7H7O]+;121.0307:[C7H6O2-H]+;135.1174:[C10H14]+H+;149.0234:[C8H7O3-2H]+;149.0598:[C9H10O2-H]+;150.0279:[C8H7O3-H]+;167.0709:[C9H12O3-H]+ UHFFFAOYSA BIEVIJPSLZXYRE 105.49676338106204 91.0546_50.0;107.0492_149.9;121.0307_87.4;135.1174_66.2;149.0234_999.0;149.0598_73.7;150.0279_78.7;167.0709_162.3 8 15 1093 1093_CNP0342569 0.7944577076079111 0.7741178385174419 InChI=1S/C17H26O4/c1-3-4-5-6-7-8-9-10-11-13-14-12(2)16(18)21-15(14)17(19)20-13/h13-15H,2-11H2,1H3 1256.0;1268.0;1256.0;1168.0;348.0;1056.0 2 121.0307:[C](=[C])[C]1[C]([C])OC([C]1)=O;149.0234:C1(=[C])[C]([C][C])[C]([C]=O)OC1=O;149.0598:[C]([C])[C][C]1[C]([C]=[C])[C]C(=O)O1;150.0279:C1(=[C])[C]([C][C])[C]([C]=O)OC1=O;167.0327:C1(=[C])[C]2[C]([C])OC([C]2OC1=O)=O;167.0709:[C]([C])[C][C]1[C]([C]=[C])[C](C(=O)O1)[O] 294.183109312 CNP0205704 C17H26O4 121.0307:[C7H7O2-2H]+;149.0234:[C8H7O3-2H]+;149.0598:[C9H11O2-2H]+;150.0279:[C8H7O3-H]+;167.0327:[C8H7O4]+;167.0709:[C9H11O3]+ UHFFFAOYSA CKRYWVQIHADFLK 101.51290290072504 121.0307_87.4;149.0234_999.0;149.0598_73.7;150.0279_78.7;167.0327_59.9;167.0709_162.3 6 15 1093 1093_CNP0205704 0.7961031080763407 0.7683686982698245 InChI=1S/C17H26O4/c1-4-5-6-7-11-8-9-12-14(19)16(17(2,3)20)21-15(12)13(11)10-18/h8-9,14,16,18-20H,4-7,10H2,1-3H3 1156.0;1056.0;1584.0;1256.0;1056.0;1156.0;896.0 2 107.0492:[c]1[c][c]c([C][O])[c][c]1;121.0307:[c]1[c][c]c([C][O])c([c]1)[O];135.1174:[C]([C])[C][C][C]c([c][c])[c][C];149.0234:[c]1[c][c]c([C][O])c(c1[C][O])[O];149.0598:[C]([C])c1[c][c][c]c(c1[C][O])[O];150.0279:[c]1[c][c]c([C][O])c(c1[C][O])[O];167.0709:[c]1[c][c]c([C][O])c2c1[C]([C]O2)[O] 294.183109312 CNP0400501 C17H26O4 107.0492:[C7H5O+H]+H+;121.0307:[C7H5O2]+;135.1174:[C10H14]+H+;149.0234:[C8H7O3-2H]+;149.0598:[C9H9O2]+;150.0279:[C8H7O3-H]+;167.0709:[C9H8O3+2H]+H+ UHFFFAOYSA AYQCGQPGDCMRHR 100.758997117031 107.0492_149.9;121.0307_87.4;135.1174_66.2;149.0234_999.0;149.0598_73.7;150.0279_78.7;167.0709_162.3 7 15 1093 1093_CNP0400501 0.7162353260845764 0.7547448250217391 InChI=1S/C17H26O4/c1-11(18)6-4-3-5-7-13-8-14-12(2)16(19)9-17(20)15(14)10-21-13/h9,11,13,18-20H,3-8,10H2,1-2H3 1256.0;796.0;1256.0;808.0;1156.0;708.0 2 107.0492:c1([C])[c][c]c([c][c]1)[O];121.0307:c1([C])[c][c]c([c]c1[O])[O];149.0234:c1([C])[c]c([c]c(c1[C][O])[O])[O];149.0598:c1([C])c([C])c([C])c([c]c1[O])[O];150.0279:c1([C])[c]c([c]c(c1[C][O])[O])[O];167.0709:c1([C])c([C])c([C][O])c([c]c1[O])[O] 294.183109312 CNP0411670 C17H26O4 107.0492:[C7H4O+2H]+H+;121.0307:[C7H6O2-H]+;149.0234:[C8H7O3-2H]+;149.0598:[C9H10O2-H]+;150.0279:[C8H7O3-H]+;167.0709:[C9H10O3]+H+ UHFFFAOYSA URBQCZQRCQGGOV 98.97244879925375 107.0492_149.9;121.0307_87.4;149.0234_999.0;149.0598_73.7;150.0279_78.7;167.0709_162.3 6 15 1093 1093_CNP0411670 0.7163158448838463 0.6910128817515587 InChI=1S/C13H22N6O2/c1-18-9-10(19(2)13(21)17-11(9)20)16-12(18)15-8-6-4-3-5-7-14/h3-8,14H2,1-2H3,(H,15,16)(H,17,20,21) 1101.0;970.0;1423.0;1466.0;1323.0;915.0 2 107.0492:[c]1[c]n([C])c(=N[C])n1;121.0307:c1([c][c]nc(n1[C])=O)[n];149.0234:c1([c]c(nc(n1[C])=O)[O])n[c];149.0598:[C]([C])N=c1n[c]c([c][O])n1[C];150.0279:c1([c]c(nc(n1[C])=O)[O])n[c];167.0709:c1(c(c([n])[O])n([C])c(=[N])n1)n[C] 294.180423944 CNP0227862 C13H22N6O2 107.0492:[C5H6N3-H]+;121.0307:[C5H3N3O]+;149.0234:[C6H5N3O2-2H]+;149.0598:[C7H9N3O-2H]+;150.0279:[C6H5N3O2-H]+;167.0709:[C6H8N5O]+H+ UHFFFAOYSA RZUSWLDYYSOKAA 90.61504602805464 107.0492_149.9;121.0307_87.4;149.0234_999.0;149.0598_73.7;150.0279_78.7;167.0709_162.3 6 15 1093 1093_CNP0227862 0.651576811411326 0.647314225817693 InChI=1S/C17H26O4/c1-5-20-17-9-12-8-6-7-10(2)16(12,4)14(18)13(17)11(3)15(19)21-17/h10,12,14,18H,5-9H2,1-4H3 1156.0;1256.0;1156.0;1244.0;1156.0 2 135.1174:[C]1[C][C][C]([C])C([C])([C]1[C])[C];149.0234:[C]([C])O[C]1C(=C([C])C(=O)O1)[C];150.0279:[C]([C])O[C]1C(=C([C])C(=O)O1)[C];167.0327:C1([C])=C([C][O])C([C])(O[C])OC1=O;167.0709:[C]([C])OC1([C])C(=C([C])C(=O)O1)[C] 294.183109312 CNP0151149 C17H26O4 135.1174:[C10H16-H]+;149.0234:[C8H7O3-2H]+;150.0279:[C8H7O3-H]+;167.0327:[C8H9O4-2H]+;167.0709:[C9H9O3+H]+H+ UHFFFAOYSA YVOOVMQQAQCZEN 84.88468148148601 135.1174_66.2;149.0234_999.0;150.0279_78.7;167.0327_59.9;167.0709_162.3 5 15 1093 1093_CNP0151149 0.7335426496327478 0.6260486198592962 InChI=1S/C13H22N6O2/c1-8(2)4-7-19-9-10(16-12(19)15-6-5-14)18(3)13(21)17-11(9)20/h8H,4-7,14H2,1-3H3,(H,15,16)(H,17,20,21) 1463.0;970.0;1423.0;1158.0;915.0 2 107.0492:[C]([C][N])N=cn[c][c];121.0307:c1([c][c]nc(n1[C])=O)[n];149.0234:c1([c]c(nc(n1[C])=O)[O])n[c];150.0279:[c]1c(c(nc(n1[C])=O)[O])n[C];167.0709:[C]([C][N])N=c1n[c]c(c([n])[O])n1 294.180423944 CNP0232583 C13H22N6O2 107.0492:[C5H7N3-2H]+;121.0307:[C5H3N3O]+;149.0234:[C6H5N3O2-2H]+;150.0279:[C6H6N3O2-2H]+;167.0709:[C6H8N5O]+H+ UHFFFAOYSA MFACYTMLVQAOPE 82.09604480969178 107.0492_149.9;121.0307_87.4;149.0234_999.0;150.0279_78.7;167.0709_162.3 5 15 1093 1093_CNP0232583 0.6088432095017724 0.6208362312399055 InChI=1S/C17H26O4/c1-2-3-4-5-6-7-15(18)12-13-21-17(20)14-8-10-16(19)11-9-14/h8-11,15,18-19H,2-7,12-13H2,1H3 920.0;360.0;908.0;448.0;1772.0;448.0 2 107.0492:[c]1[c]c([c][c][c]1)[C]=O;121.0307:[c]1[c]c([c][c]c1[O])[C]=O;149.0598:[c]1[c]c([c][c][c]1)C(=O)O[C][C];150.0279:[c]1[c]c([c][c]c1[O])C(=O)O[C];167.0327:[c]([c][c]C(=O)O[C][C][C][O])[c][O];167.0709:[c]1[c]c([c][c]c1[O])C(=O)O[C][C] 294.183109312 CNP0395308 C17H26O4 107.0492:[C7H4O+2H]+H+;121.0307:[C7H5O2]+;149.0598:[C9H6O2+2H]+H+;150.0279:[C8H7O3-H]+;167.0327:[C8H9O4-2H]+;167.0709:[C9H9O3+H]+H+ UHFFFAOYSA VDQIIJHFXZETRA 81.41252522976012 107.0492_149.9;121.0307_87.4;149.0598_73.7;150.0279_78.7;167.0327_59.9;167.0709_162.3 6 15 1093 1093_CNP0395308 0.6596054163949825 0.6008718336132708 InChI=1S/C17H26O4/c1-3-4-5-6-7-8-14(18)12-16(20)13-9-10-15(19)17(11-13)21-2/h9-11,16,19-20H,3-8,12H2,1-2H3 908.0;708.0;708.0;908.0;1772.0;348.0 2 107.0492:[c]1[c][c][c]c([c]1)O[C];121.0307:[c]1[c]c([c][c]c1[O])[C][O];149.0598:[c]1[c]c([c]c([c]1)O[C])[C]([C])[O];150.0279:[c]1[c]c([c]c(c1[O])[O])[C]([C])[O];167.0327:[c]([c]c([c][O])O[C])[C]([C][C]=O)[O];167.0709:[c]1[c]c([c]c(c1[O])O[C])[C]([C])[O] 294.183109312 CNP0394643 C17H26O4 107.0492:[C7H4O+2H]+H+;121.0307:[C7H5O2]+;149.0598:[C9H9O2]+;150.0279:[C8H8O3-2H]+;167.0327:[C8H9O4-2H]+;167.0709:[C9H11O3]+ UHFFFAOYSA CWRUTYMHYRFORU 78.7945207646707 107.0492_149.9;121.0307_87.4;149.0598_73.7;150.0279_78.7;167.0327_59.9;167.0709_162.3 6 15 1093 1093_CNP0394643 0.651976659718133 0.5592672150586071 InChI=1S/C17H26O4/c1-13-7-5-6-8-15(20-4)9-11-17(3,19)12-10-16(18)21-14(13)2/h6,8-15,19H,5,7H2,1-4H3 1156.0;1068.0;1168.0;1332.0;1156.0;1268.0;1256.0;796.0 2 91.0546:[C]([C][C])=[C][C][C]=[C];107.0492:[C](=[C])[C]([C])[C]=[C][C]=O;121.0307:[C](=[C])[C]([C])[C]=[C]C(=O)[O];135.1174:[C]([C][C][C]([C])[C][C])=[C][C][C];149.0598:[C](=[C])[C]([C])[C]=[C]C(=O)O[C][C];150.0279:[C](=[C][C])C([C])([C]=[C]C(=O)[O])[O];167.0327:[C](=[C][C]O[C])[C]([C]=[C]C(=O)[O])[O];167.0709:[C](=[C])C([C])([C]=[C]C(=O)O[C][C])[O] 294.183109312 CNP0087104 C17H26O4 91.0546:[C7H8-H]+;107.0492:[C7H6O]+H+;121.0307:[C7H6O2-H]+;135.1174:[C10H15]+;149.0598:[C9H10O2-H]+;150.0279:[C8H8O3-2H]+;167.0327:[C8H9O4-2H]+;167.0709:[C9H12O3-H]+ UHFFFAOYSA HWOMAICGYASCHO 73.33875499695532 91.0546_50.0;107.0492_149.9;121.0307_87.4;135.1174_66.2;149.0598_73.7;150.0279_78.7;167.0327_59.9;167.0709_162.3 8 15 1093 1093_CNP0087104 0.6421496800198012 0.5317162860353588 InChI=1S/C17H26O4/c1-12-6-5-7-14(16(19)20)10-15(21-13(2)18)11-17(3,4)9-8-12/h7-8,15H,5-6,9-11H2,1-4H3,(H,19,20) 1144.0;1320.0;1244.0;1256.0;1244.0;1256.0;1244.0;1056.0 2 91.0546:[C]([C][C]=[C])C([C])=[C];107.0492:[C]([C][C]=[C][C]=O)[C][C];121.0307:[C]([C][C]=[C]C(=O)[O])[C]=[C];135.1174:[C]([C]=C([C])[C])C([C])([C])[C][C];149.0598:[C]([C][C]=C([C])C(=O)[O])[C]=[C][C];150.0279:[C]([C])=C([C][C]OC([C])=O)[C]=O;167.0327:[C]([C])=C([C][C]([C])O[C]=O)C(=O)[O];167.0709:[C]([C])=C([C][C]([C])OC([C])=O)[C]=O 294.183109312 CNP0312081 C17H26O4 91.0546:[C7H8-H]+;107.0492:[C7H7O]+;121.0307:[C7H7O2-2H]+;135.1174:[C10H17-2H]+;149.0598:[C9H11O2-2H]+;150.0279:[C8H8O3-2H]+;167.0327:[C8H9O4-2H]+;167.0709:[C9H10O3]+H+ UHFFFAOYSA UYCJIXGNTXTNIS 69.72590092797012 91.0546_50.0;107.0492_149.9;121.0307_87.4;135.1174_66.2;149.0598_73.7;150.0279_78.7;167.0327_59.9;167.0709_162.3 8 15 1093 1093_CNP0312081 0.7023543516757503 0.5100987815538577 InChI=1S/C17H26O4/c1-11(2)7-6-8-17(5,20)14-10-15(19)12(3)9-16(14)21-13(4)18/h7,9,14,16,20H,6,8,10H2,1-5H3 808.0;1156.0;1291.0;896.0;348.0 2 107.0492:C1([C])=[C][C][C][C]C1=O;135.1174:[C]([C][C][C]([C])[C][C])=C([C])[C];149.0598:C1([C])=[C][C]([C][C]C1=O)O[C][C];150.0279:[C]1=[C][C]([C][C]C1=O)OC([C])=O;167.0709:C1([C])=[C][C]([C][C]C1=O)OC([C])=O 294.183109312 CNP0250646 C17H26O4 107.0492:[C7H8O-H]+;135.1174:[C10H16-H]+;149.0598:[C9H11O2-2H]+;150.0279:[C8H8O3-2H]+;167.0709:[C9H11O3]+ UHFFFAOYSA WPXVJNDSPCWXDS 66.89111851604515 107.0492_149.9;135.1174_66.2;149.0598_73.7;150.0279_78.7;167.0709_162.3 5 15 1093 1093_CNP0250646 0.6908578300739588 0.5080535006440666 InChI=1S/C17H26O4/c1-2-3-4-5-8-11-16(19)12-9-6-7-10-13-21-15-17(20)14-18/h10,13,16-20H,2-5,8,11,14-15H2,1H3 696.0;708.0;708.0;696.0;448.0 2 107.0492:[C]#CC#C[C]([C][C])[O];121.0307:C(#CC#C[C][O])[C]=[C][O];135.1174:[C]([C])[C][C][C][C][C][C]C#[C];149.0598:C(#CC#C[C]([C])[O])[C]=[C]O[C];167.0709:C(#CC#[C])[C]=[C]O[C][C]([C][O])[O] 294.183109312 CNP0192888 C17H26O4 107.0492:[C7H6O]+H+;121.0307:[C7H4O2]+H+;135.1174:[C10H15]+;149.0598:[C9H8O2]+H+;167.0709:[C9H9O3+H]+H+ UHFFFAOYSA UQBZQMCQRZYTLU 66.62291335131474 107.0492_149.9;121.0307_87.4;135.1174_66.2;149.0598_73.7;167.0709_162.3 5 15 1093 1093_CNP0192888 0.5570180796493959 0.4628416845146308 InChI=1S/C17H26O4/c1-5-11(2)10-12(3)6-8-14(18)13-7-9-15(19)17(4,21)16(13)20/h6,8,10-11,13,15,19,21H,5,7,9H2,1-4H3 1044.0;1244.0;1091.0;1044.0;1160.0;972.0 2 107.0492:[C](=[C]C([C])=[C])C([C])=O;121.0307:[C](=[C])C([C]([C][C])[C]=O)=O;135.1174:[C]([C])[C]([C])[C]=C([C])[C]=[C][C];149.0598:[C](=[C]C([C])=[C])C([C]([C])[C]=O)=O;167.0327:[C]1[C][C](C([C])=O)C([C]([C]1[O])[O])=O;167.0709:[C]1[C][C](C([C])=O)C(C([C])([C]1)[O])=O 294.183109312 CNP0347881 C17H26O4 107.0492:[C7H7O]+;121.0307:[C7H7O2-2H]+;135.1174:[C10H15]+;149.0598:[C9H9O2]+;167.0327:[C8H9O4-2H]+;167.0709:[C9H10O3]+H+ UHFFFAOYSA WENIPMPCVBSESB 60.6941225750905 107.0492_149.9;121.0307_87.4;135.1174_66.2;149.0598_73.7;167.0327_59.9;167.0709_162.3 6 15 1093 1093_CNP0347881 0.6968457510388816 0.4524164636802901 InChI=1S/C17H26O4/c1-12-6-5-7-13(2)15(18)8-10-17(4,20)11-9-16(19)21-14(12)3/h7-8,10,12,14,20H,5-6,9,11H2,1-4H3 1539.0;796.0;1244.0;1439.0;1244.0;1268.0;1320.0 2 91.0546:[C]([C])=C([C])[C][C]=[C];107.0492:[C]([C])=C([C])C([C]=[C])=O;121.0307:[C](=[C]C([C]=[C])=O)[C]([C])[O];135.1174:[C]([C][C]=C([C])[C][C]=[C])[C][C];149.0598:[C]([C])=[C]C([C]=[C]C([C])([C])[O])=O;150.0279:[C](=[C][C]=O)[C]([C])[C][C]C(=O)[O];167.0709:[C](=[C]C([C])=O)C([C])([C][C][C]=O)[O] 294.183109312 CNP0343736 C17H26O4 91.0546:[C7H8-H]+;107.0492:[C7H8O-H]+;121.0307:[C7H7O2-2H]+;135.1174:[C10H14]+H+;149.0598:[C9H11O2-2H]+;150.0279:[C8H8O3-2H]+;167.0709:[C9H10O3]+H+ UHFFFAOYSA SHWLGAPFGGHMLB 59.32702524491937 91.0546_50.0;107.0492_149.9;121.0307_87.4;135.1174_66.2;149.0598_73.7;150.0279_78.7;167.0709_162.3 7 15 1093 1093_CNP0343736 0.609329396999822 0.4269539101783338 InChI=1S/C17H26O4/c1-11-4-5-12(8-9-18)17(2,3)14(11)7-6-13-15(19)10-21-16(13)20/h6,12,14-15,18-19H,1,4-5,7-10H2,2-3H3 1156.0;796.0;1056.0;1508.0;696.0 2 121.0307:[C]([C]=C1[C][C]OC1=O)[C];135.1174:[C]1[C]C(=[C])[C]([C])C([C])([C])[C]1;149.0598:[C]([C]=C1[C][C]OC1=O)[C][C]=[C];150.0279:[C]([C]=C1[C]([C]OC1=O)[O])[C][C];167.0709:[C]([C]=C1[C]([C]OC1=O)[O])[C][C]=[C] 294.183109312 CNP0071639 C17H26O4 121.0307:[C7H6O2-H]+;135.1174:[C10H16-H]+;149.0598:[C9H8O2]+H+;150.0279:[C8H8O3-2H]+;167.0709:[C9H10O3]+H+ UHFFFAOYSA ZURNGSSIRKXLHY 55.98802749465584 121.0307_87.4;135.1174_66.2;149.0598_73.7;150.0279_78.7;167.0709_162.3 5 15 1093 1093_CNP0071639 0.6259218708178657 0.411439636955637 InChI=1S/C17H26O4/c1-11-6-7-14(17(4,5)20)10-16(19)12(2)9-15(8-11)21-13(3)18/h8,14-15,20H,2,6-7,9-10H2,1,3-5H3 1256.0;1244.0;1156.0;1244.0;1508.0;960.0 2 91.0546:[C]([C])=[C][C][C][C]=[C];107.0492:C(=[C])([C])C([C][C][C])=O;135.1174:[C]([C]C([C])=[C])[C]([C])[C]([C])[C];149.0598:[C]([C])=[C][C]([C][C]=[C])OC([C])=O;150.0279:C(=[C])([C][C]([C])O[C]=O)C([C])=O;167.0709:C(=[C])([C][C]([C])OC([C])=O)C([C])=O 294.183109312 CNP0332140 C17H26O4 91.0546:[C7H9-2H]+;107.0492:[C7H9O-2H]+;135.1174:[C10H16-H]+;149.0598:[C9H11O2-2H]+;150.0279:[C8H8O3-2H]+;167.0709:[C9H11O3]+ UHFFFAOYSA ZPZUGHMDLKWJOU 53.95358411553526 91.0546_50.0;107.0492_149.9;135.1174_66.2;149.0598_73.7;150.0279_78.7;167.0709_162.3 6 15 1093 1093_CNP0332140 0.6201844063489951 0.4037563418212728 InChI=1S/C17H26O4/c1-13-6-4-5-7-15(20-3)11-16(12-18)21-17(19)10-14(2)9-8-13/h5,7-8,10,15-16,18H,4,6,9,11-12H2,1-3H3 1244.0;1056.0;1256.0;960.0;1144.0;1044.0 2 91.0546:[C]([C][C][C]=[C][C])=[C];107.0492:[C]([C]=[C])C([C])=[C][C]=O;121.0307:[C]([C]=[C])C([C])=[C]C(=O)[O];135.1174:[C][C][C]C([C])=[C][C]C([C])=[C];149.0598:[C]([C]=[C][C])C([C])=[C]C(=O)O[C];167.0709:[C]([C]=[C])C([C])=[C]C(=O)O[C][C][O] 294.183109312 CNP0228836 C17H26O4 91.0546:[C7H9-2H]+;107.0492:[C7H7O]+;121.0307:[C7H7O2-2H]+;135.1174:[C10H15]+;149.0598:[C9H10O2-H]+;167.0709:[C9H11O3]+ UHFFFAOYSA QFQKOFIKPPGGPV 52.946045528869874 91.0546_50.0;107.0492_149.9;121.0307_87.4;135.1174_66.2;149.0598_73.7;167.0709_162.3 6 15 1093 1093_CNP0228836 0.5300953151493506 0.4034199596286411 InChI=1S/C17H26O4/c1-3-4-5-6-7-8-17(21-13(2)18)11-14-9-15(19)12-16(20)10-14/h9-10,12,17,19-20H,3-8,11H2,1-2H3 808.0;808.0;908.0;708.0 2 107.0492:c1([c][c][c]c([c]1)[O])[C];149.0598:c1([c]c([c]c([c]1)[O])[O])[C][C][C];150.0279:c1([c]c([c]c([c]1)[O])[O])[C][C][O];167.0709:c1([c]c([c]c([c]1)[O])[O])[C][C]([C])[O] 294.183109312 CNP0120364 C17H26O4 107.0492:[C7H5O+H]+H+;149.0598:[C9H10O2-H]+;150.0279:[C8H8O3-2H]+;167.0709:[C9H10O3]+H+ UHFFFAOYSA VIEIIIVKLCURFZ 52.90193450189296 107.0492_149.9;149.0598_73.7;150.0279_78.7;167.0709_162.3 4 15 1093 1093_CNP0120364 0.513909117419405 0.4017670925395636 InChI=1S/C17H26O4/c1-9(18)21-13-12-11(17(5,20)14(13)19)8-15(2,3)6-10-7-16(10,12)4/h10,13-14,19-20H,6-8H2,1-5H3 1144.0;1492.0;1256.0;1244.0;1056.0 2 135.1174:[C]12[C][C]([C])[C][C]=[C]C2([C])[C]1;149.0598:C([C])(=O)O[C]C(=[C])C1([C])[C][C]1;150.0279:C([C])(=O)O[C]1[C]=[C]C([C])([C]1)[O];167.0327:C1([C])=[C][C]([C](C1([C])[O])[O])O[C]=O;167.0709:C([C])(=O)O[C]1[C]=C([C])C([C])([C]1)[O] 294.183109312 CNP0110971 C17H26O4 135.1174:[C10H13+H]+H+;149.0598:[C9H10O2-H]+;150.0279:[C8H8O3-2H]+;167.0327:[C8H9O4-2H]+;167.0709:[C9H10O3]+H+ UHFFFAOYSA KPVVUSNUSZMDQB 52.68518799642207 135.1174_66.2;149.0598_73.7;150.0279_78.7;167.0327_59.9;167.0709_162.3 5 15 1093 1093_CNP0110971 0.5862480441091282 0.4006607440736246 InChI=1S/C17H26O4/c1-5-21-17(4)7-10-12(9-20-15(10)19)14(18)11-6-16(2,3)8-13(11)17/h11,13-14,18H,5-9H2,1-4H3 1256.0;1256.0;1592.0;1256.0;796.0 2 121.0307:C1([C][C][C])=[C][C]OC1=O;135.1174:[C]1[C]C([C])([C])[C][C]1[C]([C])[C];150.0279:C1([C])=C([C]OC1=O)[C]([C][C])[O];167.0327:C1([C][C]([C])[O])=C([C]OC1=O)[C][O];167.0709:[C]([C])O[C]([C])[C]C1=[C][C]OC1=O 294.183109312 CNP0190811 C17H26O4 121.0307:[C7H7O2-2H]+;135.1174:[C10H17-2H]+;150.0279:[C8H8O3-2H]+;167.0327:[C8H9O4-2H]+;167.0709:[C9H12O3-H]+ UHFFFAOYSA CPIWQHDTPYKJDN 52.54010847647157 121.0307_87.4;135.1174_66.2;150.0279_78.7;167.0327_59.9;167.0709_162.3 5 15 1093 1093_CNP0190811 0.6182385881664005 0.3956513256113296 InChI=1S/C17H26O4/c1-16(2)8-12(18)14-13(21-16)6-9-5-10(17(3,4)20)7-11(9)15(14)19/h9-11,15,19-20H,5-8H2,1-4H3 1504.0;1244.0;1156.0;1604.0;796.0 2 107.0492:[C]1[C][C]=[C][C]([C]1[C])[O];121.0307:C1([C][C]([C])OC([C])=[C]1)=O;149.0598:C1([C]C([C])([C])OC([C])=C1[C])=O;150.0279:[C]1[C]C(=C([C]=O)[C]([C]1[C])[O])[O];167.0709:C1([C]C([C])([C])OC([C])=C1[C][O])=O 294.183109312 CNP0130060 C17H26O4 107.0492:[C7H8O-H]+;121.0307:[C7H7O2-2H]+;149.0598:[C9H10O2-H]+;150.0279:[C8H8O3-2H]+;167.0709:[C9H12O3-H]+ UHFFFAOYSA KPAAKVUQSIYCFB 51.88320511544589 107.0492_149.9;121.0307_87.4;149.0598_73.7;150.0279_78.7;167.0709_162.3 5 15 1093 1093_CNP0130060 0.5994423417076211 0.3764978179796311 InChI=1S/C17H26O4/c1-4-6-7-8-10-13(3)17(19)21-15-11-12-16(18)20-14(15)9-5-2/h5,9,11-15H,4,6-8,10H2,1-3H3 1268.0;1268.0;808.0;696.0;1056.0 2 91.0546:[C]([C])=[C][C][C][C]=[C];107.0492:[C]([C])=[C][C][C]([C]=[C])[O];121.0307:[C](=[C])[C]1[C][C]=[C]C(=O)O1;167.0327:[C](=[C])[C]1[C]([C]=[C]C(=O)O1)O[C]=O;167.0709:[C]([C])[C]([C])C(=O)O[C][C]=[C][C]=O 294.183109312 CNP0327908 C17H26O4 91.0546:[C7H9-2H]+;107.0492:[C7H9O-2H]+;121.0307:[C7H6O2-H]+;167.0327:[C8H6O4]+H+;167.0709:[C9H11O3]+ UHFFFAOYSA FRQOREGPSMRWBY 49.371535620594045 91.0546_50.0;107.0492_149.9;121.0307_87.4;167.0327_59.9;167.0709_162.3 5 15 1093 1093_CNP0327908 0.5274057302480437 0.3748252347033425 InChI=1S/C17H26O4/c1-11-6-5-7-12(2)16(19)9-15(17(20)8-11)13(3)10-21-14(4)18/h6,12-13,15H,5,7-10H2,1-4H3 1244.0;1539.0;1244.0;1244.0;1244.0 2 107.0492:[C]([C][C][C]([C])[C]=O)=[C];135.1174:[C]([C][C][C]([C])[C][C])=C([C])[C];149.0598:[C]([C][C][C]([C])[C]=O)=[C][C][C]=O;167.0327:[C]([C]OC([C])=O)[C]([C][C]=O)[C]=O;167.0709:[C]([C])([C]OC([C])=O)[C][C]C([C])=O 294.183109312 CNP0234168 C17H26O4 107.0492:[C7H9O-2H]+;135.1174:[C10H16-H]+;149.0598:[C9H11O2-2H]+;167.0327:[C8H9O4-2H]+;167.0709:[C9H13O3-2H]+ UHFFFAOYSA NROLLRKCRCVSPY 49.152203659397486 107.0492_149.9;135.1174_66.2;149.0598_73.7;167.0327_59.9;167.0709_162.3 5 15 1093 1093_CNP0234168 0.6216656596909443 0.3742685718855374 InChI=1S/C17H26O4/c1-11(2)6-5-7-12(3)15-9-8-14(17(19)20)10-16(15)21-13(4)18/h6,10,12,15-16H,5,7-9H2,1-4H3,(H,19,20) 1244.0;1256.0;796.0;808.0 2 135.1174:[C]([C][C][C]([C])[C][C][C])=[C][C];150.0279:[C][C]C(=[C][C]OC([C])=O)[C]=O;167.0327:[C]1[C]C(=[C][C]([C]1)O[C]=O)C(=O)[O];167.0709:[C]1[C]C(=[C][C]([C]1[C][C])[O])C(=O)[O] 294.183109312 CNP0302796 C17H26O4 135.1174:[C10H17-2H]+;150.0279:[C8H8O3-2H]+;167.0327:[C8H8O4-H]+;167.0709:[C9H12O3-H]+ UHFFFAOYSA ODOMZDLREGFENP 49.079206428535954 135.1174_66.2;150.0279_78.7;167.0327_59.9;167.0709_162.3 4 15 1093 1093_CNP0302796 0.6210779826660263 0.3646001794068382 InChI=1S/C17H26O4/c1-3-4-5-6-14(18)12-15(19)9-7-13-8-10-17(21-2)16(20)11-13/h8,10-11,14,18,20H,3-7,9,12H2,1-2H3 808.0;808.0;808.0;908.0 2 107.0492:[c]1[c]c([C])[c]c([c]1)[O];121.0307:[c]1[c]c([C])[c]c(c1[O])[O];149.0598:[C]([C]c1[c][c][c]c([c]1)[O])[C]=O;167.0709:[C]([C]c1[c][c]c(c([c]1)[O])[O])[C]=O 294.183109312 CNP0294782 C17H26O4 107.0492:[C7H5O+H]+H+;121.0307:[C7H6O2-H]+;149.0598:[C9H7O2+H]+H+;167.0709:[C9H8O3+2H]+H+ UHFFFAOYSA LPRPIMHDDACJHT 47.81135476815314 107.0492_149.9;121.0307_87.4;149.0598_73.7;167.0709_162.3 4 15 1093 1093_CNP0294782 0.504663524084912 0.3646001794068382 InChI=1S/C17H26O4/c1-3-4-5-6-14(18)12-15(19)9-7-13-8-10-16(20)17(11-13)21-2/h8,10-11,14,18,20H,3-7,9,12H2,1-2H3 808.0;808.0;808.0;908.0 2 107.0492:[c]1[c]c([C])[c][c]c1[O];121.0307:[c]1[c]c([C])[c]c(c1[O])[O];149.0598:[C]([C]c1[c][c]c([c][c]1)[O])[C]=O;167.0709:[C]([C]c1[c][c]c(c([c]1)[O])[O])[C]=O 294.183109312 CNP0314204 C17H26O4 107.0492:[C7H5O+H]+H+;121.0307:[C7H6O2-H]+;149.0598:[C9H7O2+H]+H+;167.0709:[C9H8O3+2H]+H+ UHFFFAOYSA NLDDIKRKFXEWBK 47.81135476815314 107.0492_149.9;121.0307_87.4;149.0598_73.7;167.0709_162.3 4 15 1093 1093_CNP0314204 0.5048221478793115 0.3608288271271204 InChI=1S/C17H26O4/c1-12(2)15-7-9-17(4,20)8-5-6-14(11-18)10-16(15)21-13(3)19/h6-7,9,11-12,15-16,20H,5,8,10H2,1-4H3 1520.0;1156.0;1156.0;1244.0;796.0 2 91.0546:[C][C][C][C]([C])[C]=[C];107.0492:[C]([C][C][C][C])=[C][C]=O;135.1174:[C]([C])[C]([C])[C]=[C][C][C]([C])[C];149.0598:[C]([C][C][C]([C]=[C])[O])=C([C])[C]=O;167.0709:[C]([C][C])=C([C][C]OC([C])=O)[C]=O 294.183109312 CNP0250923 C17H26O4 91.0546:[C7H9-2H]+;107.0492:[C7H8O-H]+;135.1174:[C10H16-H]+;149.0598:[C9H11O2-2H]+;167.0709:[C9H12O3-H]+ UHFFFAOYSA LJPDGWZMSFNUPH 47.31680355291617 91.0546_50.0;107.0492_149.9;135.1174_66.2;149.0598_73.7;167.0709_162.3 5 15 1093 1093_CNP0250923 0.5459829497159616 0.3570820471570195 InChI=1S/C17H26O4/c1-11-7-9-16(21-13(3)18)12(2)6-8-14(10-15(11)19)17(4,5)20/h14,20H,1,6-10H2,2-5H3 1256.0;1244.0;1244.0;1508.0;960.0 2 91.0546:[C]([C][C]=[C])[C]=[C][C];107.0492:C(=[C])([C])C([C][C][C])=O;149.0598:[C]([C][C]=[C])C(=[C][C])OC([C])=O;150.0279:[C]([C]C(=[C])C([C])=O)[C]O[C]=O;167.0709:[C]([C]C(=[C])C([C])=O)[C]OC([C])=O 294.183109312 CNP0120218 C17H26O4 91.0546:[C7H9-2H]+;107.0492:[C7H9O-2H]+;149.0598:[C9H11O2-2H]+;150.0279:[C8H8O3-2H]+;167.0709:[C9H11O3]+ UHFFFAOYSA IULUGGNZUILXOI 46.82547459449343 91.0546_50.0;107.0492_149.9;149.0598_73.7;150.0279_78.7;167.0709_162.3 5 15 1093 1093_CNP0120218 0.5652284340751677 0.3454568074809032 InChI=1S/C17H26O4/c1-10(2)14-8-16(20)11(3)6-7-15(19)12(4)17(9-14)21-13(5)18/h14-17,19-20H,1,3-4,6-9H2,2,5H3 1056.0;1244.0;1056.0;1244.0;1044.0 2 91.0546:[C]([C][C]=[C])[C][C]=[C];107.0492:[C](=[C])[C][C][C]([C]=[C])[O];135.1174:C(=[C])([C])[C]([C][C]C(=[C])[C])[C];149.0598:[C](=[C])[C][C][C]([C]=[C])OC([C])=O;167.0709:[C]([C][C]=[C])[C](C(=[C])[C]O[C]=O)[O] 294.183109312 CNP0144655 C17H26O4 91.0546:[C7H7]+;107.0492:[C7H9O-2H]+;135.1174:[C10H14]+H+;149.0598:[C9H11O2-2H]+;167.0709:[C9H11O3]+ UHFFFAOYSA HWDAANHXRQWFPQ 45.30101440546154 91.0546_50.0;107.0492_149.9;135.1174_66.2;149.0598_73.7;167.0709_162.3 5 15 1093 1093_CNP0144655 0.5657853944508068 0.3417266241659499 InChI=1S/C17H26O4/c1-11-5-6-12-14(2,9-11)7-8-17(20)10-21-16(4,19)13(18)15(12,17)3/h7-8,11-12,19-20H,5-6,9-10H2,1-4H3 796.0;1492.0;1244.0;1056.0 2 135.1174:[C]1[C][C]([C])[C]C([C])([C]=[C])[C]1;149.0598:[C]1=[C][C]([C])[C]C([C])([C]=O)[C]1[O];167.0327:[C](=[C])C1([C]OC([C])(C([C]1)=O)[O])[O];167.0709:[C](=[C])C1([C]O[C]([C])C([C]1[C])=O)[O] 294.183109312 CNP0133635 C17H26O4 135.1174:[C10H16-H]+;149.0598:[C9H10O2-H]+;167.0327:[C8H9O4-2H]+;167.0709:[C9H10O3]+H+ UHFFFAOYSA POOMIGIYINVQEN 44.81186182711773 135.1174_66.2;149.0598_73.7;167.0327_59.9;167.0709_162.3 4 15 1093 1093_CNP0133635 0.5770979490708431 0.3361515781335779 InChI=1S/C17H26O4/c1-7-17(6,20)9-8-13-11(2)14(19)10-15(16(13,4)5)21-12(3)18/h7,15,20H,1,8-10H2,2-6H3 1520.0;1244.0;1320.0;1244.0;1044.0 2 91.0546:[C](=[C])[C]([C])[C][C][C];107.0492:C([C])(=[C][C]([C])[C])[C]=O;135.1174:[C](=[C])[C]([C])[C][C][C][C]([C])[C];149.0598:[C](=[C])C([C])([C][C][C]=[C][C]=O)[O];167.0709:C([C])(=[C][C])C([C][C]OC([C])=O)=O 294.183109312 CNP0231594 C17H26O4 91.0546:[C7H9-2H]+;107.0492:[C7H9O-2H]+;135.1174:[C10H15]+;149.0598:[C9H11O2-2H]+;167.0709:[C9H11O3]+ UHFFFAOYSA HHZNVUJWWSMQHR 44.08078565448344 91.0546_50.0;107.0492_149.9;135.1174_66.2;149.0598_73.7;167.0709_162.3 5 15 1093 1093_CNP0231594 0.5870495789387572 0.3344810138777296 InChI=1S/C17H26O4/c1-10-4-5-13-14(8-10)16(20)9-11(2)17(13)15(19)6-7-21-12(3)18/h9-10,13-14,16-17,20H,4-8H2,1-3H3 1244.0;1408.0;1244.0;796.0 2 107.0492:C1([C])=[C][C]([C][C][C]1)[O];135.1174:[C]1[C][C]([C])[C][C][C]1[C][C][C];149.0598:C1([C])=[C][C]([C][C][C]1C([C])=O)[O];167.0709:[C]([C]C([C]C([C])=[C])=O)OC([C])=O 294.183109312 CNP0433074 C17H26O4 107.0492:[C7H9O-2H]+;135.1174:[C10H16-H]+;149.0598:[C9H11O2-2H]+;167.0709:[C9H12O3-H]+ UHFFFAOYSA QFIGERUCAGJGAS 43.86171845482024 107.0492_149.9;135.1174_66.2;149.0598_73.7;167.0709_162.3 4 15 1093 1093_CNP0433074 0.6423041176202557 0.3344508532561281 InChI=1S/C17H26O4/c1-11-5-4-6-13(9-18)16(20)7-15-14(11)8-17(15,3)10-21-12(2)19/h6,14-16,18,20H,1,4-5,7-10H2,2-3H3 1056.0;1244.0;1044.0;1244.0;1244.0 2 91.0546:[C]([C][C]=[C][C])[C]=[C];107.0492:[C]([C][C]=[C][C][O])[C]=[C];135.1174:[C]([C])C(=[C])[C]1[C][C]([C])[C]1[C];149.0598:[C](=[C])[C]1[C]C([C])([C]O[C]=O)[C]1;167.0709:[C]1[C]C([C])([C]O[C]=O)[C]1[C][C][O] 294.183109312 CNP0323972 C17H26O4 91.0546:[C7H7]+;107.0492:[C7H9O-2H]+;135.1174:[C10H15]+;149.0598:[C9H11O2-2H]+;167.0709:[C9H13O3-2H]+ UHFFFAOYSA PKCXBKBMBZLMJG 43.85776338222054 91.0546_50.0;107.0492_149.9;135.1174_66.2;149.0598_73.7;167.0709_162.3 5 15 1093 1093_CNP0323972 0.6311660141362614 0.3341611784989216 InChI=1S/C17H26O4/c1-11-5-6-15(3)14(7-11)20-10-17(21-12(2)18)9-13(19)8-16(15,17)4/h7,13-14,19H,5-6,8-10H2,1-4H3 1256.0;1256.0;1404.0;1268.0;1068.0 2 91.0546:[C]1[C][C]=[C][C][C]1[C];107.0492:[C]1[C][C]=[C][C]([C]1[C])[O];135.1174:C([C])([C])=[C][C]C([C])([C])[C][C];149.0598:C([C])(=O)OC1([C][C][C][C]1[C])[C];167.0709:C([C])(=O)OC1([C][C][C][C]1[C])[C][O] 294.183109312 CNP0310683 C17H26O4 91.0546:[C7H9-2H]+;107.0492:[C7H9O-2H]+;135.1174:[C10H15]+;149.0598:[C9H11O2-2H]+;167.0709:[C9H11O3]+ UHFFFAOYSA JOSWSHMILLNSHR 43.81977727204716 91.0546_50.0;107.0492_149.9;135.1174_66.2;149.0598_73.7;167.0709_162.3 5 15 1093 1093_CNP0310683 0.5728357021421769 0.3237418789678661 InChI=1S/C17H26O4/c1-10-6-13(21-11(2)20)15-14(12(10)7-18)17(5,9-19)8-16(15,3)4/h7,10,13,15,19H,6,8-9H2,1-5H3 1492.0;1244.0;1592.0;1044.0 2 107.0492:[C]([C]=O)=[C][C][C]([C])[C];149.0598:[C]1([C])[C][C]([C][C]=[C]1)OC([C])=O;150.0279:C([C])(=O)O[C]([C])[C][C]=[C][C]=O;167.0709:[C]([C])([C][C]OC([C])=O)C([C]=O)=[C] 294.183109312 CNP0176556 C17H26O4 107.0492:[C7H8O-H]+;149.0598:[C9H11O2-2H]+;150.0279:[C8H8O3-2H]+;167.0709:[C9H11O3]+ UHFFFAOYSA DSVSTMJOGQEZJX 42.4534564240284 107.0492_149.9;149.0598_73.7;150.0279_78.7;167.0709_162.3 4 15 1093 1093_CNP0176556 0.6028125208809819 0.3227301988601708 InChI=1S/C17H26O4/c1-9(2)13-7-6-11(4)17(20)14(13)8-10(3)15(16(17)19)21-12(5)18/h8,11,13-16,19-20H,1,6-7H2,2-5H3 1256.0;1044.0;1244.0;1056.0 2 121.0307:C([C])(=[C])[C]([C])OC([C])=O;135.1174:[C]([C])[C](C(=[C])[C])[C][C]=[C][C];167.0327:[C]1=[C][C][C]([C]([C]1OC([C])=O)[O])[O];167.0709:C1([C])=[C][C][C]([C][C]1OC([C])=O)[O] 294.183109312 CNP0254534 C17H26O4 121.0307:[C7H7O2-2H]+;135.1174:[C10H15]+;167.0327:[C8H9O4-2H]+;167.0709:[C9H10O3]+H+ UHFFFAOYSA RXHIKAIVEMAPRU 42.32079111207052 121.0307_87.4;135.1174_66.2;167.0327_59.9;167.0709_162.3 4 15 1093 1093_CNP0254534 0.599940181461595 0.3200029289246193 InChI=1S/C17H26O4/c1-10(2)14-5-6-17(9-18)8-13(20)7-11(3)15(17)16(14)21-12(4)19/h7,10,14-16,18H,5-6,8-9H2,1-4H3 1044.0;1244.0;1244.0;1056.0 2 107.0492:C1([C])=[C]C([C][C][C]1)=O;121.0307:[C]1=[C]C([C][C]([C][O])[C]1)=O;149.0598:[C]([C])C1([C]C([C]=[C][C]1)=O)[C][O];167.0709:C1([C])=[C]C([C][C]([C][O])[C]1[C][O])=O 294.183109312 CNP0293067 C17H26O4 107.0492:[C7H6O]+H+;121.0307:[C7H7O2-2H]+;149.0598:[C9H11O2-2H]+;167.0709:[C9H11O3]+ UHFFFAOYSA OAASJLOTHOKQQN 41.96315423254593 107.0492_149.9;121.0307_87.4;149.0598_73.7;167.0709_162.3 4 15 1093 1093_CNP0293067 0.6328201552219681 0.3198455246663173 InChI=1S/C17H26O4/c1-7-17(6,20)9-8-13-11(2)14(19)10-15(16(13,4)5)21-12(3)18/h7,13,15,20H,1-2,8-10H2,3-6H3 1244.0;1156.0;1244.0;1044.0 2 107.0492:C(=[C])([C][C]([C])[C])[C]=O;135.1174:[C](=[C])[C]([C])[C][C][C][C]([C])[C];149.0598:[C](=[C])[C]([C][C][C]C(=[C])[C]=O)[O];167.0709:C(=[C])([C][C])C([C][C]OC([C])=O)=O 294.183109312 CNP0399974 C17H26O4 107.0492:[C7H9O-2H]+;135.1174:[C10H16-H]+;149.0598:[C9H11O2-2H]+;167.0709:[C9H11O3]+ UHFFFAOYSA FRZLPCRBQQALBI 41.942513236570726 107.0492_149.9;135.1174_66.2;149.0598_73.7;167.0709_162.3 4 15 1093 1093_CNP0399974 0.5869770992949708 0.306173239980276 InChI=1S/C17H26O4/c1-6-15-14(8-20-11(5)18)16-13(10(4)21-15)7-12(9(2)3)17(16)19/h6,9-10,12-13,15,17,19H,1,7-8H2,2-5H3 1915.0;1332.0;1244.0;1044.0 2 107.0492:[C](=[C])[C][C][C]O[C][C];135.1174:[C]([C])([C])[C]1[C][C]([C][C])[C][C]1;149.0598:[C](=[C])[C]1[C]=C([C][C]([C])O1)[C][O];167.0709:C([C])(=O)O[C][C]=C1[C][C][C][C]1[O] 294.183109312 CNP0197689 C17H26O4 107.0492:[C7H9O-2H]+;135.1174:[C10H15]+;149.0598:[C9H11O2-2H]+;167.0709:[C9H11O3]+ UHFFFAOYSA LGRRZBIIUKBQSK 40.14961654990703 107.0492_149.9;135.1174_66.2;149.0598_73.7;167.0709_162.3 4 15 1093 1093_CNP0197689 0.5181742873272144 0.3020849743685552 InChI=1S/C17H26O4/c1-5-20-15-12-10(18)9-11-16(2,3)7-6-8-17(11,4)13(12)14(19)21-15/h10-11,15,18H,5-9H2,1-4H3 1492.0;1756.0;1256.0;1156.0 2 107.0492:[C]1([C][C][C]([C])[C]=[C]1)[O];135.1174:[C]([C])C([C])([C]C([C])([C])[C])[C];150.0279:[C]([C])O[C]1C([C][C])=[C]C(=O)O1;167.0709:[C]1([C][C][C]([C])C2=C1[C]OC2=O)[O] 294.18310931199994 CNP0237037 C17H26O4 107.0492:[C7H8O-H]+;135.1174:[C10H16-H]+;150.0279:[C8H8O3-2H]+;167.0709:[C9H9O3+H]+H+ UHFFFAOYSA WWHZNPIYQAOPQX 39.61350733057965 107.0492_149.9;135.1174_66.2;150.0279_78.7;167.0709_162.3 4 15 1093 1093_CNP0237037 0.5206255629146725 0.3020849743685552 InChI=1S/C17H26O4/c1-5-20-15-13-12(14(19)21-15)10(18)9-11-16(2,3)7-6-8-17(11,13)4/h10-11,15,18H,5-9H2,1-4H3 1492.0;1756.0;1256.0;1156.0 2 107.0492:[C]1([C][C][C]([C])[C]=[C]1)[O];135.1174:[C]([C])C([C])([C]C([C])([C])[C])[C];150.0279:[C]([C])O[C]1[C]=C([C][C])C(=O)O1;167.0709:[C]1([C][C][C]([C])C2=C1C(=O)O[C]2)[O] 294.183109312 CNP0399928 C17H26O4 107.0492:[C7H8O-H]+;135.1174:[C10H16-H]+;150.0279:[C8H8O3-2H]+;167.0709:[C9H9O3+H]+H+ UHFFFAOYSA XUUGSOPITUNJLM 39.61350733057965 107.0492_149.9;135.1174_66.2;150.0279_78.7;167.0709_162.3 4 15 1093 1093_CNP0399928 0.5150195492810695 0.3008951531816472 InChI=1S/C17H26O4/c1-10-8-12(19)9-17(5)7-6-13(16(3,4)20)15(14(10)17)21-11(2)18/h8,13-15,20H,6-7,9H2,1-5H3 1044.0;1439.0;1256.0;1392.0 2 107.0492:[C]1=[C]C([C][C]([C])[C]1)=O;135.1174:[C]([C])C1([C])[C][C][C]=C([C])[C]1;149.0598:C1([C])=[C]C([C][C]([C])[C]1[C][O])=O;167.0709:C([C])(=[C]C([C])=O)[C][C]OC([C])=O 294.183109312 CNP0257980 C17H26O4 107.0492:[C7H7O]+;135.1174:[C10H14]+H+;149.0598:[C9H11O2-2H]+;167.0709:[C9H11O3]+ UHFFFAOYSA CZJSYUCQNFGHTH 39.45748172749171 107.0492_149.9;135.1174_66.2;149.0598_73.7;167.0709_162.3 4 15 1093 1093_CNP0257980 0.6090283588086952 0.2900512828162193 InChI=1S/C17H26O4/c1-9(18)21-8-11-12-5-14(19)17(12,4)13-7-16(2,3)6-10(13)15(11)20/h10,13-15,19-20H,5-8H2,1-4H3 1256.0;1056.0;796.0 2 107.0492:[C]([C])=C1[C][C]([C]1[C])[O];149.0598:C([C])(=O)O[C][C]=C1[C][C][C]1[C];167.0709:C([C])(=O)O[C][C]=C1[C][C]([C]1[C])[O] 294.183109312 CNP0351070 C17H26O4 107.0492:[C7H9O-2H]+;149.0598:[C9H9O2]+;167.0709:[C9H12O3-H]+ UHFFFAOYSA CFQNRKSNUXDZAT 38.03548535342296 107.0492_149.9;149.0598_73.7;167.0709_162.3 3 15 1093 1093_CNP0351070 0.579631370976833 0.2870373048392515 InChI=1S/C17H26O4/c1-9-12(21-10(2)18)6-11-7-16(5)13(19)8-15(3,4)14(16)17(9,11)20/h11-14,19-20H,1,6-8H2,2-5H3 1256.0;1156.0;796.0 2 107.0492:C1(=[C])[C][C][C]([C])[C]1[O];149.0598:C1(=[C])[C]([C][C]([C])[C]1)OC([C])=O;167.0709:C1(=[C])[C]([C][C]([C])[C]1[O])OC([C])=O 294.183109312 CNP0246932 C17H26O4 107.0492:[C7H9O-2H]+;149.0598:[C9H10O2-H]+;167.0709:[C9H12O3-H]+ UHFFFAOYSA ZLTHPPQICFRHNH 37.64025140001503 107.0492_149.9;149.0598_73.7;167.0709_162.3 3 15 1093 1093_CNP0246932 0.5583460692398621 0.2808857913650164 InChI=1S/C17H26O4/c1-10(12(3)20)17-11(2)14-5-4-13(9-19)8-15(14)16(21-17)6-7-18/h4-5,8,10-12,16-20H,6-7,9H2,1-3H3 1256.0;696.0;1056.0;1684.0 2 91.0546:[c]1[c]c([c][c][c]1)[C];107.0492:[c]1[c]c([c][c][c]1)[C][O];149.0598:[c]1[c]c([c]c([c]1)[C]([C])[O])[C][O];167.0709:[c][c]c([c][c][C]([C][C][O])[O])[C][O] 294.183109312 CNP0086506 C17H26O4 91.0546:[C7H4+2H]+H+;107.0492:[C7H6O]+H+;149.0598:[C9H9O2]+;167.0709:[C9H12O3-H]+ UHFFFAOYSA OCSKCIHWVRRVNE 36.833580943746426 91.0546_50.0;107.0492_149.9;149.0598_73.7;167.0709_162.3 4 15 1093 1093_CNP0086506 0.4036156187612831 0.277132030516201 InChI=1S/C17H26O4/c1-19-15-12-11-14(13-16(15)20-2)9-7-5-4-6-8-10-17(18)21-3/h11-13H,4-10H2,1-3H3 1772.0;808.0;808.0;1572.0;808.0 2 91.0546:[C]([C])[C]c([c][c])[c];107.0492:[c]1[c][c][c]c([c]1)O[C];121.0307:[c]1[c][c][c]c(c1[O])O[C];135.1174:[C]([C][C][C])[C][C]c([c][c])[c];149.0598:[C]([C])c1[c][c]c(c([c]1)O[C])[O] 294.183109312 CNP0120347 C17H26O4 91.0546:[C7H9-2H]+;107.0492:[C7H5O+H]+H+;121.0307:[C7H6O2-H]+;135.1174:[C10H15]+;149.0598:[C9H10O2-H]+ UHFFFAOYSA CUIKGUWVUPNWNR 36.34133655717071 91.0546_50.0;107.0492_149.9;121.0307_87.4;135.1174_66.2;149.0598_73.7 5 15 1093 1093_CNP0120347 0.46597376492973985 0.277132030516201 InChI=1S/C17H26O4/c1-19-15-12-9-11-14(17(15)21-3)10-7-5-4-6-8-13-16(18)20-2/h9,11-12H,4-8,10,13H2,1-3H3 1772.0;808.0;808.0;1572.0;808.0 2 91.0546:[C]([C])[C][c][c][c][c];107.0492:[c]1[c][c][c]c([c]1)O[C];121.0307:[c]1[c][c]c(c([c]1)O[C])[O];135.1174:[C]([C][C][C])[C][C][c][c][c][c];149.0598:[C]([C])c1[c][c][c]c(c1O[C])[O] 294.183109312 CNP0384840 C17H26O4 91.0546:[C7H9-2H]+;107.0492:[C7H5O+H]+H+;121.0307:[C7H6O2-H]+;135.1174:[C10H15]+;149.0598:[C9H10O2-H]+ UHFFFAOYSA HLCFCLZBEBGAEC 36.34133655717071 91.0546_50.0;107.0492_149.9;121.0307_87.4;135.1174_66.2;149.0598_73.7 5 15 1093 1093_CNP0384840 0.45377748960022407 0.2766082744631793 InChI=1S/C17H26O4/c1-10(2)14-8-15(19)11(3)6-7-17(21-13(5)18)12(4)16(20)9-14/h14-17,19-20H,1,3-4,6-9H2,2,5H3 1256.0;1244.0;1056.0;1044.0 2 91.0546:C(=[C])([C])[C]([C])[C][C];107.0492:[C](=[C])[C][C][C]([C]=[C])[O];135.1174:C(=[C])([C])[C]([C][C]C(=[C])[C])[C];167.0709:[C]([C]C(=[C])[C][O])[C]([C]=[C])O[C]=O 294.183109312 CNP0225552 C17H26O4 91.0546:[C7H9-2H]+;107.0492:[C7H9O-2H]+;135.1174:[C10H14]+H+;167.0709:[C9H11O3]+ UHFFFAOYSA ANADBJSRPFTQQE 36.27265451070621 91.0546_50.0;107.0492_149.9;135.1174_66.2;167.0709_162.3 4 15 1093 1093_CNP0225552 0.5215452458904853 0.2766082744631793 InChI=1S/C17H26O4/c1-10(2)13-8-14(19)11(3)6-7-15-17(5,21-15)16(9-13)20-12(4)18/h13-16,19H,1,3,6-9H2,2,4-5H3 1256.0;1244.0;1056.0;1044.0 2 91.0546:C(=[C])([C])[C]([C][C])[C];107.0492:[C](=[C])[C][C][C]([C]=[C])[O];135.1174:C(=[C])([C])[C]([C][C]C(=[C])[C])[C];167.0709:[C]([C][C]=[C])[C]1C([C])([C]O[C]=O)O1 294.183109312 CNP0314980 C17H26O4 91.0546:[C7H9-2H]+;107.0492:[C7H9O-2H]+;135.1174:[C10H14]+H+;167.0709:[C9H11O3]+ UHFFFAOYSA MRQOXTXISWYVBH 36.27265451070621 91.0546_50.0;107.0492_149.9;135.1174_66.2;167.0709_162.3 4 15 1093 1093_CNP0314980 0.5077622097912547 0.2702462029870872 InChI=1S/C17H26O4/c1-10(2)14-5-6-17(9-21-12(4)18)8-13(19)7-11(3)15(17)16(14)20/h7,10,14-16,20H,5-6,8-9H2,1-4H3 1044.0;1244.0;1044.0 2 107.0492:C1([C])=[C]C([C][C][C]1)=O;149.0598:C1([C])=[C]C([C][C]([C])[C]1[C][O])=O;167.0709:[C]([C])=[C]C([C][C][C]OC([C])=O)=O 294.183109312 CNP0265066 C17H26O4 107.0492:[C7H7O]+;149.0598:[C9H11O2-2H]+;167.0709:[C9H11O3]+ UHFFFAOYSA PWOKMCFWNPPAQN 35.43837281370142 107.0492_149.9;149.0598_73.7;167.0709_162.3 3 15 1093 1093_CNP0265066 0.6077896210528276 0.2695351832964761 InChI=1S/C17H26O4/c1-11-9-12-5-7-16(2,20)17(3,14(19)6-8-21-4)15(12)13(18)10-11/h5,7,9,11,13,15,18,20H,6,8,10H2,1-4H3 1156.0;1408.0;1408.0;1244.0 2 91.0546:[C]1([C])[C]=[C][C][C][C]1;107.0492:[C]1[C]=C([C])[C][C]([C]1)[O];149.0598:[C]1=[C][C][C]C([C])([C]=O)C1([C])[O];167.0709:[C](=[C])[C]([C]([C])C([C][C]O[C])=O)[O] 294.183109312 CNP0331512 C17H26O4 91.0546:[C7H8-H]+;107.0492:[C7H8O-H]+;149.0598:[C9H10O2-H]+;167.0709:[C9H13O3-2H]+ UHFFFAOYSA GOIFPEJPOWNBLP 35.34513420166821 91.0546_50.0;107.0492_149.9;149.0598_73.7;167.0709_162.3 4 15 1093 1093_CNP0331512 0.573005105334686 0.2681806310635814 InChI=1S/C17H26O4/c1-5-17(11-19)7-6-15(12(2)9-18)8-16(17)13(3)10-21-14(4)20/h5,15-16,18-19H,1-3,6-11H2,4H3 1244.0;1144.0;1044.0 2 107.0492:[C](=[C])[C]([C][O])[C][C]=[C];149.0598:[C](=[C])[C][C]C(=[C])[C]OC([C])=O;167.0709:[C](=[C])[C]([C][O])[C]C(=[C])[C]O[C]=O 294.183109312 CNP0266031 C17H26O4 107.0492:[C7H9O-2H]+;149.0598:[C9H10O2-H]+;167.0709:[C9H11O3]+ UHFFFAOYSA MUIQRKVTAUZTQR 35.16750681414393 107.0492_149.9;149.0598_73.7;167.0709_162.3 3 15 1093 1093_CNP0266031 0.5263923067844657 0.2654236683088617 InChI=1S/C17H26O4/c1-6-15-10(2)7-8-14(18)11(3)9-12(4)16(19)13(5)17(20)21-15/h7-8,10-13,15H,6,9H2,1-5H3 1244.0;1539.0;796.0 2 107.0492:[C](=[C][C])C([C]([C])[C])=O;135.1174:[C](=[C][C][C])[C][C]([C])[C][C][C];167.0709:[C]([C])[C]([C]([C])[C]=[C][C]=O)O[C]=O 294.183109312 CNP0428493 C17H26O4 107.0492:[C7H9O-2H]+;135.1174:[C10H16-H]+;167.0709:[C9H12O3-H]+ UHFFFAOYSA DTPNKMKKMMVAEN 34.80597620666333 107.0492_149.9;135.1174_66.2;167.0709_162.3 3 15 1093 1093_CNP0428493 0.5351131432034362 0.2650285527757484 InChI=1S/C17H26O4/c1-10-12-11(8-13(2,9-18)15(12,4)20)14(3,19)16(5,21)17(10)6-7-17/h8,18-21H,6-7,9H2,1-5H3 1520.0;1308.0;1244.0;1408.0 2 91.0546:[C]1[C]C1([C][C])[C][C];107.0492:[C]1=[C][C]([C])C([C])([C]1)[O];149.0598:[C]1=[C]C([C])([C][O])C([C])(C1=[C])[O];167.0709:C1(=[C][C]([C][O])C([C])([C]1)[O])[C]([C])[O] 294.183109312 CNP0111302 C17H26O4 91.0546:[C7H9-2H]+;107.0492:[C7H7O]+;149.0598:[C9H11O2-2H]+;167.0709:[C9H12O3-H]+ UHFFFAOYSA YIYOYAZGAGODJR 34.7541632619774 91.0546_50.0;107.0492_149.9;149.0598_73.7;167.0709_162.3 4 15 1093 1093_CNP0111302 0.5868769653828049 0.2633595193520203 InChI=1S/C17H26O4/c1-10(2)12-6-7-16(4)13(8-12)17(5,20)15(9-14(16)19)21-11(3)18/h6,10,13,15,20H,7-9H2,1-5H3 1244.0;1856.0;796.0;1256.0 2 91.0546:[C]1[C]=[C][C][C][C]1[C];107.0492:[C]([C])C([C])([C][C])[C]=O;135.1174:[C]1[C]=C([C][C][C]1[C])[C]([C])[C];167.0709:C1([C][C](C([C])([C]C1([C])[C])[O])[O])=O 294.183109312 CNP0075234 C17H26O4 91.0546:[C7H9-2H]+;107.0492:[C7H9O-2H]+;135.1174:[C10H16-H]+;167.0709:[C9H13O3-2H]+ UHFFFAOYSA VFNVULFGDFVUDV 34.53529680592794 91.0546_50.0;107.0492_149.9;135.1174_66.2;167.0709_162.3 4 15 1093 1093_CNP0075234 0.6198409876514538 0.2607790986088672 InChI=1S/C17H26O4/c1-6-11-13(21-10(5)18)7-12-9(4)16(19)17(20)14(8(2)3)15(11)12/h6,8,12-17,19-20H,4,7H2,1-3,5H3 1256.0;1256.0;1408.0;1492.0 2 91.0546:[C]([C])=C1[C][C][C][C]1;107.0492:[C]([C])=C1[C]([C][C][C]1)[O];149.0598:[C](=[C])[C]1[C][C]([C][C]1)OC([C])=O;167.0709:C(=[C])([C]([C][C]OC([C])=O)[C])[C][O] 294.183109312 CNP0259804 C17H26O4 91.0546:[C7H9-2H]+;107.0492:[C7H9O-2H]+;149.0598:[C9H10O2-H]+;167.0709:[C9H12O3-H]+ UHFFFAOYSA UJMAANFBOJAGJE 34.19691679798964 91.0546_50.0;107.0492_149.9;149.0598_73.7;167.0709_162.3 4 15 1093 1093_CNP0259804 0.5671856138628898 0.2541538487937834 InChI=1S/C17H26O4/c1-3-8-16(20)12(4-2)10-15(19)11-14(18)9-6-5-7-13(14)17(15,16)21/h4-5,7,12-13,18-21H,2-3,6,8-11H2,1H3 1156.0;1156.0;796.0 2 91.0546:[C]1[C]=[C][C][C]([C]1)[C];149.0598:[C]1[C]=[C][C]2[C]([C]1)[C][C]([C]2[O])[O];167.0709:[C]1[C]=[C][C]2C([C]1)([C][C]([C]2[O])[O])[O] 294.183109312 CNP0408810 C17H26O4 91.0546:[C7H8-H]+;149.0598:[C9H10O2-H]+;167.0709:[C9H12O3-H]+ UHFFFAOYSA XLQFWTFMZMCGBS 33.328123563022096 91.0546_50.0;149.0598_73.7;167.0709_162.3 3 15 1093 1093_CNP0408810 0.8433117427502254 0.252651235815686 InChI=1S/C17H26O4/c1-4-21-9-15-12(5-6-18)11(2)16(20)14-8-17(3,10-19)7-13(14)15/h18-20H,4-10H2,1-3H3 1684.0;1572.0;1044.0;1772.0 2 91.0546:[c]1[C]C([C])([C][c]1)[C];107.0492:[c]1[C][C]([C])[C]c1[c][O];149.0598:[C]([C]c1c([C])c([c][c][c]1)[O])[O];167.0709:[C]([C]c(c([C])[c][O])[c][C]O[C])[O] 294.183109312 CNP0338342 C17H26O4 91.0546:[C7H8-H]+;107.0492:[C7H7O]+;149.0598:[C9H9O2]+;167.0709:[C9H13O3-2H]+ UHFFFAOYSA FNLFOCHVNXNXED 33.13108042856197 91.0546_50.0;107.0492_149.9;149.0598_73.7;167.0709_162.3 4 15 1093 1093_CNP0338342 0.3790184830532915 0.2509746802490921 InChI=1S/C17H26O4/c1-10(11(2)18)13-5-6-14-12(4-7-16(20)21)15(19)8-9-17(13,14)3/h10,12-14H,4-9H2,1-3H3,(H,20,21) 1244.0;1244.0;1044.0 2 107.0492:[C]1[C]C([C][C][C]1[C])=O;135.1174:[C]1[C][C]([C][C])C([C])([C][C])[C]1;167.0709:[C]([C][C]1[C][C][C][C]C1=O)C(=O)[O] 294.183109312 CNP0314460 C17H26O4 107.0492:[C7H9O-2H]+;135.1174:[C10H17-2H]+;167.0709:[C9H11O3]+ UHFFFAOYSA SYFBKTBFRBKIHC 32.91122756641213 107.0492_149.9;135.1174_66.2;167.0709_162.3 3 15 1093 1093_CNP0314460 0.5185191844810962 0.2498615513495678 InChI=1S/C17H26O4/c1-10-7-6-8-12-9-13(19)17(15(3,4)21-17)14(16(10,12)5)20-11(2)18/h10,12,14H,6-9H2,1-5H3 1256.0;1244.0;1404.0 2 135.1174:[C]1[C][C][C]([C])C([C])([C]1[C])[C];167.0327:C([C])(C1([C]O[C]=O)C([C])([C])O1)=O;167.0709:C([C])(=O)O[C]1[C]([C])[C][C]C([C]1)=O 294.183109312 CNP0270914 C17H26O4 135.1174:[C10H17-2H]+;167.0327:[C8H9O4-2H]+;167.0709:[C9H10O3]+H+ UHFFFAOYSA DPWOQVYZNDXRAN 32.76525890341141 135.1174_66.2;167.0327_59.9;167.0709_162.3 3 15 1093 1093_CNP0270914 0.5044974014308314 0.2442383229825075 InChI=1S/C17H26O4/c1-10-9-20-17(19)6-5-13-8-14(21-12(3)18)7-11(2)16(13,4)15(10)17/h8,10-11,14-15,19H,5-7,9H2,1-4H3 1056.0;1244.0;1504.0 2 135.1174:[C][C]C1=[C][C][C][C]([C])[C]1[C];149.0598:[C]1[C][C]([C]=[C][C]1[C])OC([C])=O;167.0709:[C]([C][C]=[C][C]([C])OC([C])=O)[C][O] 294.183109312 CNP0429491 C17H26O4 135.1174:[C10H15]+;149.0598:[C9H11O2-2H]+;167.0709:[C9H12O3-H]+ UHFFFAOYSA HIAJHMTXQCMYCI 32.02786440503991 135.1174_66.2;149.0598_73.7;167.0709_162.3 3 15 1093 1093_CNP0429491 0.5625947999265909 0.2430869752005281 InChI=1S/C17H26O4/c1-10(2)13-9-14(21-12(4)18)16(5)8-6-7-11(3)17(16,20)15(13)19/h13-15,19-20H,1,3,6-9H2,2,4-5H3 1244.0;1256.0;1492.0 2 107.0492:[C]1[C][C][C][C](C1=[C])[O];149.0598:C(=[C])([C])[C]([C][C]OC([C])=O)[C];167.0709:[C](=[C])[C](C([C])([C])[C]OC([C])=O)[O] 294.183109312 CNP0112275 C17H26O4 107.0492:[C7H9O-2H]+;149.0598:[C9H11O2-2H]+;167.0709:[C9H12O3-H]+ UHFFFAOYSA PYEBFIUFFYYLJH 31.876883960226916 107.0492_149.9;149.0598_73.7;167.0709_162.3 3 15 1093 1093_CNP0112275 0.552858118628112 0.2421441889402751 InChI=1S/C17H26O4/c1-8(2)10-5-6-17(4)9(3)13-11(7-12(18)19)21-16(20)15(17)14(10)13/h8,10-11,13-16,20H,3,5-7H2,1-2,4H3,(H,18,19) 1144.0;1244.0;1504.0 2 135.1174:[C]1[C][C][C]2[C]C(=[C])C1([C])[C]2;149.0598:C1(=[C])[C]2[C]O[C]([C]([C]2)[C]1[C])[O];167.0709:C(=[C])([C][C]([C]C(=O)[O])[O])[C]([C])[C] 294.183109312 CNP0087310 C17H26O4 135.1174:[C10H13+H]+H+;149.0598:[C9H11O2-2H]+;167.0709:[C9H12O3-H]+ UHFFFAOYSA PBMBHKUNIJQHFJ 31.753252950409998 135.1174_66.2;149.0598_73.7;167.0709_162.3 3 15 1093 1093_CNP0087310 0.5307854191714987 0.2380666412900408 InChI=1S/C17H26O4/c1-13(2)6-5-7-14(3)8-9-17(20)16(10-11-18)12-21-15(4)19/h6,8,10-12,17-18,20H,5,7,9H2,1-4H3 1160.0;796.0 2 167.0327:[C]([C])[C](C([C]=[C][O])=[C]O[C]=O)[O];167.0709:[C]([C]=[C][C])[C]([C]=[C]OC([C])=O)[O] 294.183109312 CNP0371724 C17H26O4 167.0327:[C8H9O4-2H]+;167.0709:[C9H12O3-H]+ UHFFFAOYSA BFSSVMGCHJYNLB 31.218549216564973 167.0327_59.9;167.0709_162.3 2 15 1093 1093_CNP0371724 0.39756854823930793 0.2330560528322866 InChI=1S/C17H26O4/c1-10(2)12-8-14-16(4,9-13(12)19)7-6-15(17(14,5)20)21-11(3)18/h14-15,20H,6-9H2,1-5H3 1408.0;1439.0;1244.0 2 107.0492:[C]1[C][C][C]([C])[C]C1=O;135.1174:C([C])([C])=C1[C][C][C]([C])[C][C]1;167.0709:[C]1[C][C](C([C])([C][C]1[C])[O])O[C]=O 294.183109312 CNP0202552 C17H26O4 107.0492:[C7H8O-H]+;135.1174:[C10H14]+H+;167.0709:[C9H13O3-2H]+ UHFFFAOYSA GKCUTERFTPOUJM 30.561492429756363 107.0492_149.9;135.1174_66.2;167.0709_162.3 3 15 1093 1093_CNP0202552 0.6129006539769053 0.2309357871557278 InChI=1S/C17H26O4/c1-11-8-14(19-4)9-12(2)17(11,3)7-6-13-10-15(20-5)21-16(13)18/h8,10,12,14-15H,6-7,9H2,1-5H3 708.0;796.0 2 135.1174:C1([C])=[C][C][C][C]([C])C1([C])[C];167.0709:[C]([C]C1=[C][C](O[C])OC1=O)[C][C] 294.183109312 CNP0429926 C17H26O4 135.1174:[C10H15]+;167.0709:[C9H12O3-H]+ UHFFFAOYSA IJXOWWJEAKZDNS 30.28345423836103 135.1174_66.2;167.0709_162.3 2 15 1093 1093_CNP0429926 0.493720097990524 0.2294472269931033 InChI=1S/C17H26O4/c1-10(9-18)16-15(21-12(3)19)6-5-13-8-14(20)7-11(2)17(13,16)4/h8-11,14-16,20H,5-7H2,1-4H3 1244.0;1056.0;1592.0 2 107.0492:[C]1[C][C]([C]=[C][C]1[C])[O];135.1174:[C][C]C1=[C][C][C][C]([C])[C]1[C];167.0709:[C]([C])([C]=O)[C]([C]OC([C])=O)[C][C] 294.183109312 CNP0169658 C17H26O4 107.0492:[C7H9O-2H]+;135.1174:[C10H14]+H+;167.0709:[C9H13O3-2H]+ UHFFFAOYSA UVIZSEOMDKNCPM 30.08825390098115 107.0492_149.9;135.1174_66.2;167.0709_162.3 3 15 1093 1093_CNP0169658 0.6128420022865849 0.2294472269931033 InChI=1S/C17H26O4/c1-10-9-17(4)11(2)7-14(19)8-13(17)5-6-15(20)16(10)21-12(3)18/h8-9,11,14-16,19-20H,5-7H2,1-4H3 1244.0;1056.0;1592.0 2 107.0492:[C]1[C][C]([C]=[C][C]1[C])[O];135.1174:[C][C]C1=[C][C][C][C]([C])[C]1[C];167.0709:C([C])(=[C][C][C])[C]([C][O])OC([C])=O 294.183109312 CNP0436383 C17H26O4 107.0492:[C7H9O-2H]+;135.1174:[C10H14]+H+;167.0709:[C9H13O3-2H]+ UHFFFAOYSA YXIHIUFDGHGIME 30.08825390098115 107.0492_149.9;135.1174_66.2;167.0709_162.3 3 15 1093 1093_CNP0436383 0.4973804154826963 0.2275345082166333 InChI=1S/C17H26O4/c1-13-14(10-12-16(13)19)9-11-15(18)7-5-3-4-6-8-17(20)21-2/h9-15,18H,3-8H2,1-2H3 1244.0;696.0;1244.0;796.0 2 91.0546:[C]=[C][C]([C]=[C])[C][C];107.0492:[C]=[C][C]1[C]=[C]C([C]1)=O;121.0307:[C](=[C][C][C]=[C][C]=O)[C][O];149.0598:[C](=[C][C]1[C]=[C]C([C]1)=O)[C]([C])[O] 294.183109312 CNP0282970 C17H26O4 91.0546:[C7H9-2H]+;107.0492:[C7H6O]+H+;121.0307:[C7H7O2-2H]+;149.0598:[C9H10O2-H]+ UHFFFAOYSA PYSYKQGONWWFCR 29.83743209353637 91.0546_50.0;107.0492_149.9;121.0307_87.4;149.0598_73.7 4 15 1093 1093_CNP0282970 0.5065956149410835 0.2267947106225055 InChI=1S/C17H26O4/c1-5-21-16(20)11(3)12-8-9-17(4)13(18)7-6-10(2)14(17)15(12)19/h12-15,18-19H,2-3,5-9H2,1,4H3 1244.0;1256.0;1156.0;1256.0 2 107.0492:[C]1[C]C(=[C])[C][C][C]1[O];121.0307:[C]([C])OC(C(=[C])[C][C])=O;135.1174:[C]1[C]C(=[C])[C]C([C])([C][C])[C]1;149.0598:[C]([C])OC(C(=[C])[C]([C][C])[C])=O 294.183109312 CNP0128713 C17H26O4 107.0492:[C7H9O-2H]+;121.0307:[C7H7O2-2H]+;135.1174:[C10H13+H]+H+;149.0598:[C9H11O2-2H]+ UHFFFAOYSA FIFQGYSWRXETDB 29.74041972978215 107.0492_149.9;121.0307_87.4;135.1174_66.2;149.0598_73.7 4 15 1093 1093_CNP0128713 0.5628914879931156 0.2241638287523963 InChI=1S/C17H26O4/c1-10(9-18)15-8-17(4)11(2)5-14(20)6-13(17)7-16(15)21-12(3)19/h6,11,14-16,18,20H,1,5,7-9H2,2-4H3 1244.0;1056.0;1756.0 2 107.0492:[C]1[C][C]([C]=[C][C]1[C])[O];135.1174:[C]1([C])[C][C][C]=C([C])C1([C])[C];167.0709:C(=[C])([C][O])[C][C]([C][C])OC([C])=O 294.183109312 CNP0435994 C17H26O4 107.0492:[C7H9O-2H]+;135.1174:[C10H14]+H+;167.0709:[C9H12O3-H]+ UHFFFAOYSA XZLVCWFYSRUWKU 29.39542256974363 107.0492_149.9;135.1174_66.2;167.0709_162.3 3 15 1093 1093_CNP0435994 0.5657108360969666 0.2226586344489365 InChI=1S/C17H26O4/c1-11-6-5-7-13-8-9-14(21-12(2)19)15(17(11,13)4)16(3,20)10-18/h7,10-11,14-15,20H,5-6,8-9H2,1-4H3 1244.0;796.0;1156.0 2 91.0546:[C]1[C][C]=[C][C]([C])[C]1;135.1174:[C]1[C][C]=C([C][C])[C]([C])[C]1[C];167.0709:[C]([C])[C]([C][C]([C])[C]=O)OC([C])=O 294.183109312 CNP0333708 C17H26O4 91.0546:[C7H9-2H]+;135.1174:[C10H16-H]+;167.0709:[C9H12O3-H]+ UHFFFAOYSA ZBNDWJVBOJZWDW 29.198040936649534 91.0546_50.0;135.1174_66.2;167.0709_162.3 3 15 1093 1093_CNP0333708 0.5774690874280413 0.2219211481450127 InChI=1S/C17H26O4/c1-7-17(6,20)11-15(19)9-13(4)10-16(8-12(2)3)21-14(5)18/h7-9,16,20H,1,10-11H2,2-6H3 1072.0;796.0 2 107.0492:[C](=[C])[C]([C])[C]C([C])=O;167.0709:C([C])(=[C]C([C])=O)[C][C]OC([C])=O 294.183109312 CNP0164156 C17H26O4 107.0492:[C7H8O-H]+;167.0709:[C9H12O3-H]+ UHFFFAOYSA IPTYHUPNHDORPF 29.101331660831526 107.0492_149.9;167.0709_162.3 2 15 1093 1093_CNP0164156 0.41909077242483794 0.2214618655726833 InChI=1S/C15H23N3O3/c1-18(2,3)9-8-16-14(20)12-13(19)10-6-4-5-7-11(10)17-15(12)21/h4-9H2,1-3H3,(H2-,16,17,19,20,21)/p+1 1585.0;1674.0;1409.0;1101.0 2 91.0546:[C]1[C][C]c([c][C]1)[c];149.0598:[C]1[C][C]c([c][C]1)c([c][c][O])[O];150.0279:c1([C])[c]nc(c(c1[O])[C][O])[O];167.0327:c1([C])[c]nc(c(c1[O])C(=[N])[O])[O] 294.18121804809 CNP0120200 C15H24N3O3+ 91.0546:[C7H7]+;149.0598:[C9H10O2-H]+;150.0279:[C7H5NO3-H]+;167.0327:[C7H5N2O3+H]+H+ UHFFFAOYSA BBRXWDUTOHHOFI 29.04110425765197 91.0546_50.0;149.0598_73.7;150.0279_78.7;167.0327_59.9 4 15 1093 1093_CNP0120200 0.35406490743131125 0.2212444077225815 InChI=1S/C17H26O4/c1-10-6-12(19)8-17(5)9-15(21-11(2)18)14(7-13(10)17)16(3,4)20/h6,13-15,20H,7-9H2,1-5H3 1044.0;1439.0;1756.0 2 107.0492:[C]1=[C]C([C][C]([C])[C]1)=O;135.1174:C1([C])=[C][C][C]C([C])([C])[C]1[C];167.0709:C([C])(=O)O[C][C][C]([C])[C]C([C])=O 294.183109312 CNP0196762 C17H26O4 107.0492:[C7H7O]+;135.1174:[C10H14]+H+;167.0709:[C9H12O3-H]+ UHFFFAOYSA KGOSORCULHNMRS 29.0125882145846 107.0492_149.9;135.1174_66.2;167.0709_162.3 3 15 1093 1093_CNP0196762 0.5837160351428284 0.219757857521377 InChI=1S/C17H26O4/c1-7-17(6,20)11-16(21-14(5)18)10-13(4)9-15(19)8-12(2)3/h7-8,10,16,20H,1,9,11H2,2-6H3 1160.0;796.0 2 107.0492:[C]([C])=[C]C([C][C][C])=O;167.0709:C([C])([C][C]=O)=[C][C]([C])OC([C])=O 294.183109312 CNP0110250 C17H26O4 107.0492:[C7H9O-2H]+;167.0709:[C9H12O3-H]+ UHFFFAOYSA AXXJTACQKRRZET 28.8176514507956 107.0492_149.9;167.0709_162.3 2 15 1093 1093_CNP0110250 0.4176809892946805 0.216408273845603 InChI=1S/C17H26O4/c1-13(2)11-17(19)20-10-9-14(3)7-6-8-15(4)12-21-16(5)18/h6-9,13H,10-12H2,1-5H3 1160.0;1172.0;720.0;1160.0 2 91.0546:[C](=[C][C]=[C][C])[C][C];107.0492:[C](=[C][C])C([C])=[C][C][O];135.1174:[C](=[C][C]=C([C])[C])C([C])=[C][C];149.0598:[C](=[C][C])C([C])=[C][C]OC([C])=O 294.183109312 CNP0292596 C17H26O4 91.0546:[C7H9-2H]+;107.0492:[C7H9O-2H]+;135.1174:[C10H14]+H+;149.0598:[C9H11O2-2H]+ UHFFFAOYSA LIAIVEVJGWDXOQ 28.37840829488551 91.0546_50.0;107.0492_149.9;135.1174_66.2;149.0598_73.7 4 15 1093 1093_CNP0292596 0.3824024580030793 0.2154101640442524 InChI=1S/C17H26O4/c1-9-12(19)8-11-13(21-10(2)18)16(5)7-6-15(3,4)14(16)17(9,11)20/h11-14,19-20H,1,6-8H2,2-5H3 1244.0;1056.0 2 167.0327:C1(=[C])[C]([C][C]([C]O[C]=O)[C]1[O])[O];167.0709:C1(=[C])[C][C][C]([C]OC([C])=O)[C]1[O] 294.183109312 CNP0157601 C17H26O4 167.0327:[C8H9O4-2H]+;167.0709:[C9H10O3]+H+ UHFFFAOYSA OKAWXMRAIZTXIT 28.247522506821504 167.0327_59.9;167.0709_162.3 2 15 1093 1093_CNP0157601 0.5095440128808048 0.2101988386625062 InChI=1S/C17H26O4/c1-13(10-18)15-17(4,12-20-16(2,3)21-15)19-11-14-8-6-5-7-9-14/h5-9,13,15,18H,10-12H2,1-4H3 360.0;360.0;1056.0 2 91.0546:[c]1[c][c][c]c([c]1)[C];107.0492:[c]1[c][c][c]c([c]1)[C][O];149.0598:[c]1[c][c][c]c([c]1)[C]O[C][C][O] 294.183109312 CNP0302863 C17H26O4 91.0546:[C7H7]+;107.0492:[C7H7O]+;149.0598:[C9H9O2]+ UHFFFAOYSA VPUMLCSEKGWYIX 27.56414235313012 91.0546_50.0;107.0492_149.9;149.0598_73.7 3 15 1093 1093_CNP0302863 0.3694632525138037 0.20948669265807 InChI=1S/C17H26O4/c1-9-12(21-10(2)18)8-11-13(19)16(5)7-6-15(3,4)14(16)17(9,11)20/h11-14,19-20H,1,6-8H2,2-5H3 1244.0;1156.0 2 167.0327:C1(=[C])[C]([C][C]([C][O])[C]1[O])O[C]=O;167.0709:C1(=[C])[C]([C][C]([C])[C]1[O])OC([C])=O 294.183109312 CNP0238116 C17H26O4 167.0327:[C8H9O4-2H]+;167.0709:[C9H9O3+H]+H+ UHFFFAOYSA JKUMOPTUUOCFNV 27.47075604344641 167.0327_59.9;167.0709_162.3 2 15 1093 1093_CNP0238116 0.5073897945393583 0.209005012194355 InChI=1S/C17H26O4/c1-4-12-9-14-16(2,15(18)19)13-8-6-5-7-11(13)10-20-17(14,3)21-12/h10,12-14H,4-9H2,1-3H3,(H,18,19) 1256.0;1056.0 2 149.0598:[C]1[C][C]C(=[C])[C]([C]1)[C]C(=O)[O];167.0709:[C]1[C][C]C(=[C][O])[C]([C]1)[C]C(=O)[O] 294.183109312 CNP0086528 C17H26O4 149.0598:[C9H11O2-2H]+;167.0709:[C9H11O3]+ UHFFFAOYSA CBIDMVNWAPNTBS 27.407591522866557 149.0598_73.7;167.0709_162.3 2 15 1093 1093_CNP0086528 0.434357304342498 0.2040536744453406 InChI=1S/C17H26O4/c1-10-12-5-6-16(12,4)13-7-15(3,9-18)8-17(13,20)14(10)21-11(2)19/h13-14,18,20H,5-9H2,1-4H3 1244.0;1144.0 2 149.0598:[C]1[C]C(=[C][C]OC([C])=O)[C]1[C];167.0709:C([C])(=O)O[C]C1([C][C]([C])[C][C]1)[O] 294.183109312 CNP0356636 C17H26O4 149.0598:[C9H11O2-2H]+;167.0709:[C9H12O3-H]+ UHFFFAOYSA XEXDYIBIIXCKRI 26.758304498158527 149.0598_73.7;167.0709_162.3 2 15 1093 1093_CNP0356636 0.5413568878705579 0.2039013689310977 InChI=1S/C17H26O4/c1-9-6-16(20)14(17(4,5)21-11(3)18)7-13-10(2)15(19)8-12(9)13/h9,12,14,16,20H,6-8H2,1-5H3 1539.0;796.0;1439.0;1244.0 2 91.0546:C1([C])=C([C])[C][C][C]1;107.0492:C1([C])=C([C])[C][C]C1=O;135.1174:[C]([C])([C])[C]1[C][C]C([C])=C1[C];149.0598:[C]([C][C][O])[C]1[C]C(C([C])=[C]1)=O 294.183109312 CNP0196414 C17H26O4 91.0546:[C7H8-H]+;107.0492:[C7H8O-H]+;135.1174:[C10H14]+H+;149.0598:[C9H11O2-2H]+ UHFFFAOYSA PSVQRRSHJWNFPZ 26.738332119136498 91.0546_50.0;107.0492_149.9;135.1174_66.2;149.0598_73.7 4 15 1093 1093_CNP0196414 0.519792979331872 0.1969673979768761 InChI=1S/C17H26O4/c1-11-6-7-13-12(16(11,2)10-8-14(18)19)5-4-9-17(13,3)15(20)21/h5,11,13H,4,6-10H2,1-3H3,(H,18,19)(H,20,21) 1144.0;1244.0;1044.0;1244.0 2 91.0546:[C]=1[C][C][C]([C])[C][C]1;121.0307:[C]=1[C][C][C]([C][C]1)C(=O)[O];135.1174:[C]1[C][C]([C])C([C])([C])C(=[C])[C]1;149.0598:[C]=1[C][C][C]([C]([C][C])[C]1)C(=O)[O] 294.183109312 CNP0106303 C17H26O4 91.0546:[C7H8-H]+;121.0307:[C7H7O2-2H]+;135.1174:[C10H15]+;149.0598:[C9H11O2-2H]+ UHFFFAOYSA GRZHBUGUDUJHNM 25.82905515228556 91.0546_50.0;121.0307_87.4;135.1174_66.2;149.0598_73.7 4 15 1093 1093_CNP0106303 0.6651965321201481 0.1954632660588845 InChI=1S/C17H26O4/c1-10-4-5-13-11(2)7-12(20-15(13)6-10)8-17(3)9-14(18)16(19)21-17/h6,11-15,18H,4-5,7-9H2,1-3H3 808.0;1256.0 2 135.1174:[C]1[C]C([C])=[C][C][C]1[C]([C])[C];167.0709:[C][C][C][C]C1([C])[C][C](C(=O)O1)[O] 294.183109312 CNP0072307 C17H26O4 135.1174:[C10H16-H]+;167.0709:[C9H13O3-2H]+ UHFFFAOYSA BTUXDAQOACITBL 25.63181283368277 135.1174_66.2;167.0709_162.3 2 15 1093 1093_CNP0072307 0.5045392000835673 0.1928573239336034 InChI=1S/C17H26O4/c1-11-14-12(9-18)8-16(10-19,17(14,20)21-3)15(11,2)13-6-4-5-7-13/h10,12-14,18,20H,1,4-9H2,2-3H3 1392.0;1044.0 2 135.1174:[C]([C])[C]([C][C])[C]([C])C(=[C])[C];167.0709:[C](=[C])[C]1[C][C][C]([C]=O)C1([O])O[C] 294.183109312 CNP0092470 C17H26O4 135.1174:[C10H15]+;167.0709:[C9H11O3]+ UHFFFAOYSA APDVYWCYZJTSMI 25.29008611358134 135.1174_66.2;167.0709_162.3 2 15 1093 1093_CNP0092470 0.511798594816638 0.192394536345581 InChI=1S/C17H26O4/c1-3-12-5-7-16(20)14(4-2,9-12)11-15(19)10-13(18)6-8-17(15,16)21/h3-4,12-13,18-21H,1-2,5-11H2 1592.0;1256.0;1492.0 2 91.0546:[C](=[C])[C][C][C][C]=[C];135.1174:[C](=[C])[C]1[C][C][C][C]([C]=[C])[C]1;167.0709:[C](=[C])C1([C])[C][C]([C](C1([C])[O])[O])[O] 294.183109312 CNP0161618 C17H26O4 91.0546:[C7H9-2H]+;135.1174:[C10H12+2H]+H+;167.0709:[C9H12O3-H]+ UHFFFAOYSA YZVWXMHQIMVSCM 25.229399084877095 91.0546_50.0;135.1174_66.2;167.0709_162.3 3 15 1093 1093_CNP0161618 0.6315971659427619 0.1915933352196815 InChI=1S/C17H26O4/c1-11-7-9-17(3)12(15(20)21)5-4-6-13(17)16(11,2)10-8-14(18)19/h5,11,13H,4,6-10H2,1-3H3,(H,18,19)(H,20,21) 1244.0;1244.0;1244.0;1244.0 2 91.0546:[C]=1[C][C][C][C]([C])[C]1;121.0307:[C]=1[C][C][C][C]C1C(=O)[O];135.1174:[C]1[C][C]([C])C([C])([C])[C][C]1[C];149.0598:[C]=1[C][C][C][C]([C][C])C1C(=O)[O] 294.183109312 CNP0257040 C17H26O4 91.0546:[C7H9-2H]+;121.0307:[C7H7O2-2H]+;135.1174:[C10H17-2H]+;149.0598:[C9H11O2-2H]+ UHFFFAOYSA FCJKOBAGJCMBSO 25.124334651465823 91.0546_50.0;121.0307_87.4;135.1174_66.2;149.0598_73.7 4 15 1093 1093_CNP0257040 0.6519894000563745 0.1878591256192686 InChI=1S/C17H26O4/c1-10(2)13-6-7-16(5)15(21-12(4)18)8-14(19)11(3)17(16,20)9-13/h13-15,19-20H,1,3,6-9H2,2,4-5H3 1056.0;1256.0 2 135.1174:[C]1[C][C]([C][C][C]1[C])C(=[C])[C];167.0709:C1(=[C])[C]([C][C](C([C])([C])[C]1[O])[O])[O] 294.183109312 CNP0203365 C17H26O4 135.1174:[C10H14]+H+;167.0709:[C9H13O3-2H]+ UHFFFAOYSA STYMVDUFEOAVMQ 24.63465409158667 135.1174_66.2;167.0709_162.3 2 15 1093 1093_CNP0203365 0.500443509366727 0.1857649915770362 InChI=1S/C17H26O4/c1-8-6-7-10-12(16(10,3)4)13-11(8)14(21-9(2)18)15(19)17(13,5)20/h10-15,19-20H,1,6-7H2,2-5H3 1144.0;1256.0 2 135.1174:[C]1[C]C(=[C])[C][C][C]2[C]1[C]2[C];167.0709:C(=[C])([C])[C]1[C]C([C])([C]([C]1[O])[O])[O] 294.183109312 CNP0183750 C17H26O4 135.1174:[C10H13+H]+H+;167.0709:[C9H13O3-2H]+ UHFFFAOYSA UNEQMTVAPUJKHA 24.360042636956752 135.1174_66.2;167.0709_162.3 2 15 1093 1093_CNP0183750 0.49934859988258373 0.1705289280328667 InChI=1S/C17H26O4/c1-11-9-12-5-6-15(2,19)16(3)14(12)13(10-11)21-17(16,20-4)7-8-18/h5-6,9,11,13-14,18-19H,7-8,10H2,1-4H3 1492.0;1492.0;1768.0;1868.0 2 91.0546:[C]=[C]C(=[C][C][C])[C];107.0492:[C](=[C]C(=[C])[C])[C]([C])[O];135.1174:[C]1([C])[C]=C([C])[C]([C][C]1)[C][C];149.0598:[C]1=[C][C][C]([C][O])[C]([C])C1([C])[O] 294.183109312 CNP0284901 C17H26O4 91.0546:[C7H8-H]+;107.0492:[C7H8O-H]+;135.1174:[C10H13+H]+H+;149.0598:[C9H11O2-2H]+ UHFFFAOYSA BKKVQYQKBXOJNU 22.362081910317706 91.0546_50.0;107.0492_149.9;135.1174_66.2;149.0598_73.7 4 15 1093 1093_CNP0284901 0.4614285311029249 0.1702958280669192 InChI=1S/C17H26O4/c1-9(2)12-7-14-13(8-16(19)17(14,5)20)10(3)6-15(12)21-11(4)18/h6,12-16,18-20H,1,4,7-8H2,2-3,5H3 1156.0;1656.0;1244.0 2 107.0492:C(=[C])([C])[C][C]O[C]=[C];135.1174:C(=[C])([C])[C][C][C][C]([C])[C][C];149.0598:[C](=[C])[C][C]([C]=[C][C])OC(=[C])[O] 294.183109312 CNP0425778 C17H26O4 107.0492:[C7H8O-H]+;135.1174:[C10H15]+;149.0598:[C9H11O2-2H]+ UHFFFAOYSA QQYCGXDOCUXJKE 22.33151465940058 107.0492_149.9;135.1174_66.2;149.0598_73.7 3 15 1093 1093_CNP0425778 0.45936502438557275 0.1667266199704057 InChI=1S/C17H26O4/c1-12(18)21-14(2,3)13-6-7-16(5)17(10-13)15(4,11-20-16)8-9-19-17/h8-9,13H,6-7,10-11H2,1-5H3 1604.0;1244.0;1244.0 2 107.0492:[C]1=[C]C([C])([C])[C]([C])O1;121.0307:[C]1=[C][C]2[C]O[C]([C])[C]2O1;149.0598:[C]1=[C][C]2[C]OC([C])([C])C2([C])O1 294.183109312 CNP0252938 C17H26O4 107.0492:[C7H9O-2H]+;121.0307:[C7H7O2-2H]+;149.0598:[C9H11O2-2H]+ UHFFFAOYSA UYIUHPRTRWNSIK 21.863471350092837 107.0492_149.9;121.0307_87.4;149.0598_73.7 3 15 1093 1093_CNP0252938 0.40452737290590457 0.1593479766983152 InChI=1S/C18H22N4/c19-11-13-6-7-16-17(10-13)21-18(20-16)14-8-9-22(12-14)15-4-2-1-3-5-15/h6-7,10,14-15H,1-5,8-9,12H2,(H,20,21) 1772.0;1743.0 2 107.0492:[c]([c])c1c([c])n[c]n1;167.0709:[c]1[c]c([c]c2c1nc([C]([C])[C])n2)[C] 294.184446704 CNP0015970 C18H22N4 107.0492:[C6H4N2+2H]+H+;167.0709:[C11H9N2-2H]+ UHFFFAOYSA NHVJQBZVOKEAQE 20.895882876155436 107.0492_149.9;167.0709_162.3 2 15 1093 1093_CNP0015970 0.31324505930812807 0.1528879497339039 InChI=1S/C17H26O4/c1-12(11-18)6-5-9-17(4,21-14(3)19)15-8-7-13(2)16(20)10-15/h6-7,15,18H,5,8-11H2,1-4H3 1291.0;1244.0 2 91.0546:[C]1[C]=C([C])[C][C][C]1;167.0709:[C]([C])C([C])([C][C][C]=O)OC([C])=O 294.183109312 CNP0291649 C17H26O4 91.0546:[C7H9-2H]+;167.0709:[C9H13O3-2H]+ UHFFFAOYSA QOGFSVSGKSRSIN 20.04875591777108 91.0546_50.0;167.0709_162.3 2 15 1093 1093_CNP0291649 0.48639609451074517 0.1311401560287392 InChI=1S/C17H26O4/c1-5-20-16(4)8-7-12-11(3)15(18)21-14(12)13-10(2)6-9-17(13,16)19/h6,11-14,19H,5,7-9H2,1-4H3 1256.0 2 167.0709:[C]([C][C]1[C]([C])C(=O)O[C]1)[C]([C])[O] 294.183109312 CNP0250602 C17H26O4 167.0709:[C9H13O3-2H]+ UHFFFAOYSA XQRDLQSREIYMDZ 17.19688820351528 167.0709_162.3 1 15 1093 1093_CNP0250602 0.4687967963581639 0.1249540640928599 InChI=1S/C17H26O4/c1-10(2)13-9-14(19)16(5)15(21-12(4)18)8-11(3)6-7-17(13,16)20/h8,10,13,15,20H,6-7,9H2,1-5H3 1392.0 2 167.0709:[C]([C])=[C][C]([C]([C])[C]=O)OC([C])=O 294.183109312 CNP0272542 C17H26O4 167.0709:[C9H11O3]+ UHFFFAOYSA NMFFRLYFDXSRFV 16.38568334712735 167.0709_162.3 1 15 1093 1093_CNP0272542 0.4616688283678867 0.1243874427859593 InChI=1S/C17H26O4/c1-9-12(19)6-11-7-16(5)8-13(21-10(2)18)15(3,4)14(16)17(9,11)20/h11-14,19-20H,1,6-8H2,2-5H3 1156.0;1244.0 2 107.0492:C1(=[C])[C][C][C]([C])[C]1[O];149.0598:C1(=[C])[C]([C][C]2[C][C][C]C12[O])[O] 294.183109312 CNP0233507 C17H26O4 107.0492:[C7H8O-H]+;149.0598:[C9H11O2-2H]+ UHFFFAOYSA KWODUGOITVWOAV 16.311380223175263 107.0492_149.9;149.0598_73.7 2 15 1093 1093_CNP0233507 0.47276793749915774 0.1243874427859593 InChI=1S/C17H26O4/c1-9-12(19)6-11-7-16(5)13(21-10(2)18)8-15(3,4)14(16)17(9,11)20/h11-14,19-20H,1,6-8H2,2-5H3 1156.0;1244.0 2 107.0492:C1(=[C])[C][C][C]([C])[C]1[O];149.0598:C1(=[C])[C]([C][C]2[C][C][C]C12[O])[O] 294.183109312 CNP0322700 C17H26O4 107.0492:[C7H8O-H]+;149.0598:[C9H11O2-2H]+ UHFFFAOYSA AJHZQYZRZADCGR 16.311380223175263 107.0492_149.9;149.0598_73.7 2 15 1093 1093_CNP0322700 0.47276793749915774 0.1242063200379397 InChI=1S/C17H26O4/c1-13(9-7-11-15(3)17(19)21-5)8-6-10-14(2)12-16(18)20-4/h8,11-12H,6-7,9-10H2,1-5H3 1072.0;796.0 2 107.0492:[C][C][C]C([C])=[C][C]=O;135.1174:[C]([C][C]C([C])=[C])=C([C])[C][C] 294.183109312 CNP0108153 C17H26O4 107.0492:[C7H8O-H]+;135.1174:[C10H16-H]+ UHFFFAOYSA HRWWOZNWALZIMI 16.2876289349114 107.0492_149.9;135.1174_66.2 2 15 1093 1093_CNP0108153 0.3606532548500536 0.1240528815005798 InChI=1S/C17H26O4/c1-10-7-14(21-12(3)18)9-17(4)6-5-13(8-15(10)17)11(2)16(19)20/h11,13-15H,1,5-9H2,2-4H3,(H,19,20) 1044.0;1244.0 2 135.1174:[C]1[C][C][C][C](C(=[C])[C])[C]1[C];149.0598:C1(=[C])[C][C]([C][C]([C])[C]1)O[C]=O 294.183109312 CNP0164373 C17H26O4 135.1174:[C10H15]+;149.0598:[C9H11O2-2H]+ UHFFFAOYSA OJOSCHZULYOWHY 16.267507978424884 135.1174_66.2;149.0598_73.7 2 15 1093 1093_CNP0164373 0.47919899685239525 0.1175514554185371 InChI=1S/C17H26O4/c1-12(18)21-14(2,3)13-6-7-15(4)11-20-16(5)8-9-19-17(15,16)10-13/h8-9,13H,6-7,10-11H2,1-5H3 1244.0;1244.0 2 121.0307:[C]1=[C]C2([C])[C]([C][C]O2)O1;149.0598:[C]1=[C]C2([C])C([C])([C]([C])[C]O2)O1 294.183109312 CNP0413017 C17H26O4 121.0307:[C7H7O2-2H]+;149.0598:[C9H11O2-2H]+ UHFFFAOYSA YARAJYKHRCCDLG 15.41495220236034 121.0307_87.4;149.0598_73.7 2 15 1093 1093_CNP0413017 0.3780203894819627 0.1143834703255852 InChI=1S/C17H26O4/c1-11-5-7-13-16(2,12(11)6-8-14(18)19)9-4-10-17(13,3)15(20)21/h12-13H,1,4-10H2,2-3H3,(H,18,19)(H,20,21) 1156.0;1044.0 2 107.0492:[C]([C][C]C(=[C])[C])[C]=O;135.1174:[C]1[C]C(=[C])[C]([C])C([C])([C])[C]1 294.183109312 CNP0175059 C17H26O4 107.0492:[C7H8O-H]+;135.1174:[C10H15]+ UHFFFAOYSA UPYAPTSOOPEIMX 14.999522732671767 107.0492_149.9;135.1174_66.2 2 15 1093 1093_CNP0175059 0.49487624621364434 0.1140779853960117 InChI=1S/C17H26O4/c1-10(2)16-15(21-12(4)19)7-11(3)17(16)6-5-13(9-18)14(20)8-17/h5,11,14-16,18,20H,1,6-9H2,2-4H3 1156.0;1056.0 2 107.0492:[C]1[C]=C([C])[C]([C][C]1)[O];135.1174:C(=[C])([C])[C]1[C][C][C]([C])[C]1[C] 294.183109312 CNP0108561 C17H26O4 107.0492:[C7H8O-H]+;135.1174:[C10H15]+ UHFFFAOYSA BRGWKDBQHPDPAZ 14.959463376782464 107.0492_149.9;135.1174_66.2 2 15 1093 1093_CNP0108561 0.5195108910131436 0.1129368122614368 InChI=1S/C17H26O4/c1-9(2)12-7-14-13(8-16(19)17(14,5)20)10(3)6-15(12)21-11(4)18/h6,12-16,19-20H,1,7-8H2,2-5H3 1656.0;1244.0 2 135.1174:C(=[C])([C])[C][C][C][C]([C])[C][C];149.0598:[C](=[C])[C][C]([C]=[C][C])OC([C])=O 294.183109312 CNP0289502 C17H26O4 135.1174:[C10H15]+;149.0598:[C9H11O2-2H]+ UHFFFAOYSA DECLBQVQEFHNRC 14.809817170689504 135.1174_66.2;149.0598_73.7 2 15 1093 1093_CNP0289502 0.44794225702627377 0.1123453378049234 InChI=1S/C17H26O4/c1-2-21-17(20)10-8-6-4-3-5-7-9-14-13-15(18)11-12-16(14)19/h11-13,18-19H,2-10H2,1H3 808.0;1772.0 2 107.0492:[c]1[c][c][c]c([C])c1[O];135.1174:[C]([C][C][C][C][c][c])[C][C][C] 294.183109312 CNP0198169 C17H26O4 107.0492:[C7H5O+H]+H+;135.1174:[C10H17-2H]+ UHFFFAOYSA HFWXFODSEPKDFR 14.73225496234756 107.0492_149.9;135.1174_66.2 2 15 1093 1093_CNP0198169 0.35114272752214953 0.1100397024085031 InChI=1S/C17H26O4/c1-11(18)5-6-12-13(19)7-8-14-16(12,2)9-4-10-17(14,3)15(20)21/h12,14H,4-10H2,1-3H3,(H,20,21) 1244.0;1144.0 2 107.0492:[C]1[C]C([C][C]([C])[C]1)=O;135.1174:[C]([C])[C]1[C]([C])[C][C][C][C]1[C] 294.183109312 CNP0156990 C17H26O4 107.0492:[C7H9O-2H]+;135.1174:[C10H16-H]+ UHFFFAOYSA FNOAGICHBKKJLR 14.429908561740731 107.0492_149.9;135.1174_66.2 2 15 1093 1093_CNP0156990 0.4278358485050255 0.1098741881673516 InChI=1S/C17H26O4/c1-10-5-6-13(11(2)16(19)20)9-17(4)14(10)7-8-15(17)21-12(3)18/h10,13-15H,2,5-9H2,1,3-4H3,(H,19,20) 1156.0;1244.0 2 107.0492:[C]([C])[C]([C])C(=[C])[C]=O;135.1174:[C]1[C][C]([C])[C]([C])[C]([C])[C][C]1 294.183109312 CNP0155504 C17H26O4 107.0492:[C7H8O-H]+;135.1174:[C10H17-2H]+ UHFFFAOYSA JSANAILUYYDJOG 14.408204074058494 107.0492_149.9;135.1174_66.2 2 15 1093 1093_CNP0155504 0.4709882339760385 0.0720426191029267 InChI=1S/C17H26O4/c1-10(18)21-13-7-8-16(2,3)12-6-5-11-9-20-15(19)14(11)17(12,13)4/h5,12-15,19H,6-9H2,1-4H3 1492.0;1256.0 2 91.0546:[C]1[C]=[C][C][C]([C])[C]1;135.1174:[C]1[C][C][C]([C])[C]([C])C1([C])[C] 294.183109312 CNP0111076 C17H26O4 91.0546:[C7H8-H]+;135.1174:[C10H17-2H]+ UHFFFAOYSA UCGWXCHOMWPIBD 9.447212083001936 91.0546_50.0;135.1174_66.2 2 15 1093 1093_CNP0111076 0.4268169599751769 0.0670284269804769 InChI=1S/C17H26O4/c1-9(18)21-8-14(2)6-5-7-15(3)11-10-12(19)17(14,15)13(20)16(10,11)4/h10-13,19-20H,5-8H2,1-4H3 1244.0 2 149.0598:[C]12[C]3[C]([C]([C](C31[C])[O])[C]2[C])[O] 294.183109312 CNP0248887 C17H26O4 149.0598:[C9H11O2-2H]+ UHFFFAOYSA KIBPNLSEEZDEIL 8.78968273446419 149.0598_73.7 1 15 1093 1093_CNP0248887 0.4267136536573654 0.0567189695905293 InChI=1S/C17H26O4/c1-12(11-20-14(3)18)15-7-9-16(4)8-5-6-13(2)17(16,10-15)21-19/h15,19H,1-2,5-11H2,3-4H3 1056.0 2 135.1174:[C]1[C][C]C([C])([C])[C]([C])C1=[C] 294.183109312 CNP0327528 C17H26O4 135.1174:[C10H15]+ UHFFFAOYSA LNEUWEJACIMQJG 7.437765888071389 135.1174_66.2 1 15 1093 1093_CNP0327528 0.3664904406387914 0.0546248355482969 InChI=1S/C17H26O4/c1-15-8-4-9-16(2,14(19)20)11(15)7-10-17(3)12(15)5-6-13(18)21-17/h11-12H,4-10H2,1-3H3,(H,19,20) 1144.0 2 135.1174:[C]1[C][C][C]([C])[C]([C][C])[C]1[C] 294.183109312 CNP0189549 C17H26O4 135.1174:[C10H16-H]+ UHFFFAOYSA WKIXMBFROJCSJA 7.163154433441473 135.1174_66.2 1 15 1093 1093_CNP0189549 0.4152034903475175 1.0 InChI=1S/C17H26O4/c1-2-3-4-5-6-7-8-9-10-11-13-12-14(18)16(20)17(21)15(13)19/h12,20-21H,2-11H2,1H3 1044.0;1244.0;1244.0;808.0;708.0;1244.0;708.0;348.0;1044.0 2 107.0492:[C]([C])[C][C]C(=[C])[C]=O;121.0284:[C]([C])[C]C(=[C][C]=O)[C]=O;123.0118:[C]1=[C]C([C]=C(C1=O)[O])=O;149.0227:[C]([C])C1=[C]C([C]=C(C1=O)[O])=O;149.0573:[C]([C])[C][C][C]C(=[C][C]=O)[C]=O;150.0272:[C]([C])C1=[C]C([C]=C(C1=O)[O])=O;167.0312:[C]([C])C1=[C]C(C(=C(C1=O)[O])[O])=O;167.0711:[C]([C])[C][C]C(=[C])C(C(=[C][O])[O])=O;179.1396:[C]([C])[C][C][C][C][C][C][C]C(=[C])[C]=O 294.183109312 CNP0210932 C17H26O4 107.0492:[C7H9O-2H]+;121.0284:[C7H7O2-2H]+;123.0118:[C6HO3+H]+H+;149.0227:[C8H5O3]+;149.0573:[C9H11O2-2H]+;150.0272:[C8H5O3]+H+;167.0312:[C8H7O4]+;167.0711:[C9H11O3]+;179.1396:[C12H19O]+ UHFFFAOYSA JPFXYNDBKFIYLX 141.87738828541535 107.0492_107.0;121.0284_74.9;123.0118_67.8;149.0227_999.0;149.0573_63.0;150.0272_166.5;167.0312_53.5;167.0711_111.8;179.1396_54.7 9 22 1119 1119_CNP0210932 0.9900026261083467 0.9834753761226064 InChI=1S/C17H26O4/c1-3-4-5-6-7-8-9-10-14(18)13-11-15(19)12(2)16(20)17(13)21/h11,19-21H,3-10H2,1-2H3 1324.0;1772.0;708.0;796.0;708.0;1772.0;708.0;348.0;1191.0 2 107.0492:[C]([C])[C][C]C([c][c])=O;121.0284:c1([C])[c][c][c]c(c1[O])[O];123.0118:[c]1[c]c([c]c(c1[O])[O])[O];149.0227:c1([C])[c][c]c([C]=O)c(c1[O])[O];149.0573:[C]([C])[C]C([c][c]c([c][C])[O])=O;150.0272:c1([C])[c][c]c([C]=O)c(c1[O])[O];167.0312:c1([C])c([c]c([C]=O)c(c1[O])[O])[O];167.0711:c1([C])c([c]c([C][C])c(c1[O])[O])[O];179.1396:[C]([C])[C][C][C][C][C][C][C]C([c][c])=O 294.183109312 CNP0169160 C17H26O4 107.0492:[C7H9O-2H]+;121.0284:[C7H5O2]+;123.0118:[C6H4O3-H]+;149.0227:[C8H5O3]+;149.0573:[C9H11O2-2H]+;150.0272:[C8H5O3]+H+;167.0312:[C8H7O4]+;167.0711:[C9H9O3+H]+H+;179.1396:[C12H20O-H]+ UHFFFAOYSA ZUQRFZNWYAMFAC 139.53291780729194 107.0492_107.0;121.0284_74.9;123.0118_67.8;149.0227_999.0;149.0573_63.0;150.0272_166.5;167.0312_53.5;167.0711_111.8;179.1396_54.7 9 22 1119 1119_CNP0169160 0.9010612669582189 0.9692211809694184 InChI=1S/C17H26O4/c1-13(2)7-5-4-6-8-17(19)21-12-14-9-10-15(18)16(11-14)20-3/h9-11,13,18H,4-8,12H2,1-3H3 2067.0;708.0;720.0;820.0;1772.0;708.0;1772.0;708.0;708.0;1191.0 2 105.0333:[c]1[c][c][c]c([c]1)O[C];107.0492:[c]1[c]c([c][c]c1[O])[C];121.0284:[c]1[c]c([c]c(c1[O])[O])[C];123.0118:[c]([c][c][C]O[C]=O)[c][O];149.0227:[c]1[c]c([c][c]c1[O])[C]O[C]=O;149.0573:[C]([C])[C]C(=O)O[C]c([c][c])[c];150.0272:[c]1[c]c([c][c]c1[O])[C]O[C]=O;167.0312:[c]1[c]c([c]c(c1[O])[O])[C]O[C]=O;167.0711:[c]1[c]c([c]c(c1[O])O[C])[C]O[C];179.1396:[C]([C][C][C][C]O[C][c][c])[C][C]([C])[C] 294.183109312 CNP0165801 C17H26O4 105.0333:[C7H5O]+;107.0492:[C7H6O]+H+;121.0284:[C7H6O2-H]+;123.0118:[C6H5O3-2H]+;149.0227:[C8H5O3]+;149.0573:[C9H11O2-2H]+;150.0272:[C8H5O3]+H+;167.0312:[C8H6O4]+H+;167.0711:[C9H9O3+H]+H+;179.1396:[C12H20O-H]+ UHFFFAOYSA BXBVPYSHEOQGHP 137.510569826847 105.0333_47.6;107.0492_107.0;121.0284_74.9;123.0118_67.8;149.0227_999.0;149.0573_63.0;150.0272_166.5;167.0312_53.5;167.0711_111.8;179.1396_54.7 10 22 1119 1119_CNP0165801 0.9001830152250283 0.9466280167370515 InChI=1S/C17H26O4/c1-3-4-5-6-7-8-9-10-11-12-14(18)15-16(19)13(2)21-17(15)20/h19H,2-12H2,1H3 1408.0;1256.0;808.0;708.0;1256.0;708.0;348.0;1056.0 2 121.0284:[C]([C])C([C]=C([C]=[C])[O])=O;123.0118:C1(=[C])[C]=C([C]=O)C(=O)O1;149.0227:[C]([C])C(C1=[C]C(=[C])OC1=O)=O;149.0573:[C]([C])[C][C]C([C]=C([C]=[C])[O])=O;150.0272:[C]([C])C(C1=[C]C(=[C])OC1=O)=O;167.0312:[C]([C])C(C1=C(C(=[C])OC1=O)[O])=O;167.0711:[C]([C])[C][C][C]C(C(=[C][O])[C]=O)=O;179.1396:[C]([C])[C][C][C][C][C][C][C][C]C([C])=O 294.183109312 CNP0159378 C17H26O4 121.0284:[C7H7O2-2H]+;123.0118:[C6HO3+H]+H+;149.0227:[C8H5O3]+;149.0573:[C9H11O2-2H]+;150.0272:[C8H5O3]+H+;167.0312:[C8H7O4]+;167.0711:[C9H11O3]+;179.1396:[C12H20O-H]+ UHFFFAOYSA GEDHKRLYHDTFLB 134.30511069245534 121.0284_74.9;123.0118_67.8;149.0227_999.0;149.0573_63.0;150.0272_166.5;167.0312_53.5;167.0711_111.8;179.1396_54.7 8 22 1119 1119_CNP0159378 1.0 0.9365812743396386 InChI=1S/C17H26O4/c1-2-3-4-5-6-7-8-9-10-11-13-16(20)14(18)12-15(19)17(13)21/h12,18,20H,2-11H2,1H3 1244.0;1772.0;808.0;708.0;1772.0;708.0;348.0;1044.0 2 121.0284:[C]([C])[C][C]C(C([C])=O)=O;123.0118:[C]1=[C]C(C([C]=C1[O])=O)=O;149.0227:[C]([C])C1=C([C]=[C]C(C1=O)=O)[O];149.0573:[C]([C])[C][C][C][C]C(C([C])=O)=O;150.0272:[C]([C])C1=C([C]=[C]C(C1=O)=O)[O];167.0312:[C]([C])C1=C(C(=[C]C(C1=O)=O)[O])[O];167.0711:[C]([C])[C][C][C]C(=[C][O])C([C]=O)=O;179.1396:[C]([C])[C][C][C][C][C][C][C][C][C]=[C][O] 294.183109312 CNP0136542 C17H26O4 121.0284:[C7H7O2-2H]+;123.0118:[C6HO3+H]+H+;149.0227:[C8H5O3]+;149.0573:[C9H11O2-2H]+;150.0272:[C8H5O3]+H+;167.0312:[C8H7O4]+;167.0711:[C9H11O3]+;179.1396:[C12H21O-2H]+ UHFFFAOYSA WDMBNULACUMKOX 132.87970512033402 121.0284_74.9;123.0118_67.8;149.0227_999.0;149.0573_63.0;150.0272_166.5;167.0312_53.5;167.0711_111.8;179.1396_54.7 8 22 1119 1119_CNP0136542 0.9007609590350422 0.913793115079632 InChI=1S/C17H26O4/c1-3-4-5-6-14(18)8-9-15(19)11-13-7-10-16(20)17(12-13)21-2/h7,10,12,14,18,20H,3-6,8-9,11H2,1-2H3 1584.0;708.0;808.0;808.0;808.0;808.0;708.0;448.0 2 105.0333:[c]1[c][c][c]c([c]1)O[C];107.0492:[c]1[c][c][c]c([c]1)O[C];121.0284:[c]1[c]c([C])[c]c(c1[O])[O];149.0227:[c]1[c]c([C][C]=O)[c]c(c1[O])[O];149.0573:[c]1[c]c([C]C([C])=O)[c][c]c1[O];150.0272:[c]1[c]c([C][C]=O)[c]c(c1[O])[O];167.0711:[c]1[c]c([C][C]=O)[c]c(c1[O])O[C];179.1396:[C]([C])[C][C][C][C][C][C]C([C][c][c])=O 294.183109312 CNP0279141 C17H26O4 105.0333:[C7H5O]+;107.0492:[C7H5O+H]+H+;121.0284:[C7H6O2-H]+;149.0227:[C8H6O3-H]+;149.0573:[C9H7O2+H]+H+;150.0272:[C8H6O3]+;167.0711:[C9H9O3+H]+H+;179.1396:[C12H18O]+H+ UHFFFAOYSA IOLNKFAEUQKZTJ 129.6465806006922 105.0333_47.6;107.0492_107.0;121.0284_74.9;149.0227_999.0;149.0573_63.0;150.0272_166.5;167.0711_111.8;179.1396_54.7 8 22 1119 1119_CNP0279141 0.8978084439418365 0.9125149258482708 InChI=1S/C17H26O4/c1-3-4-5-6-7-8-9-15-13(11-17(20)21-2)10-14(18)12-16(15)19/h10,12,18-19H,3-9,11H2,1-2H3 1572.0;796.0;1784.0;708.0;796.0;708.0;708.0;1191.0 2 121.0284:[c]1[c]c([c]c(c1[C])[O])[O];123.0118:[c]([c]c([c])[O])[C]C(=O)[O];149.0227:c1([c]c([c]c([c]1)[O])[O])[C][C]=O;149.0573:[C]([C])[C]c1[c][c]c([c]c1[O])[O];150.0272:c1([c]c([c]c([c]1)[O])[O])[C][C]=O;167.0312:c1([c]c([c]c([c]1)[O])[O])[C]C(=O)[O];167.0711:c1([c]c([c]c([c]1)[O])[O])[C][C]O[C];179.1396:[C]([C])[C][C][C][C][C][C]c([c][c])[c][O] 294.183109312 CNP0264849 C17H26O4 121.0284:[C7H6O2-H]+;123.0118:[C6H5O3-2H]+;149.0227:[C8H5O3]+;149.0573:[C9H10O2-H]+;150.0272:[C8H5O3]+H+;167.0312:[C8H6O4]+H+;167.0711:[C9H9O3+H]+H+;179.1396:[C12H19O]+ UHFFFAOYSA ZSWGQEWSHJUFSP 129.46523445081212 121.0284_74.9;123.0118_67.8;149.0227_999.0;149.0573_63.0;150.0272_166.5;167.0312_53.5;167.0711_111.8;179.1396_54.7 8 22 1119 1119_CNP0264849 0.8507613352346899 0.8793594191599992 InChI=1S/C17H26O4/c1-3-5-6-7-8-12-15(19)17(21)16(20)13-10-9-11-14(18)4-2/h4,14-21H,2-3,5-8,12H2,1H3 348.0;448.0;960.0;1160.0;908.0;896.0;796.0;448.0 2 105.0333:[C](=[C])[C](C#CC#[C])[O];107.0492:[C](=[C])[C](C#CC#[C])[O];121.0284:C(C#C[C]([C])[O])#C[C][O];149.0227:C(C#C[C]([C])[O])#C[C]([C][O])[O];149.0573:[C](=[C])[C]C#CC#C[C]([C][O])[O];150.0272:C(C#[C])#C[C]([C]([C]([C])[O])[O])[O];167.0312:C(C#C[C][O])#C[C]([C]([C][O])[O])[O];167.0711:[C](=[C])[C](C#CC#C[C]([C][O])[O])[O] 294.183109312 CNP0409254 C17H26O4 105.0333:[C7H5O]+;107.0492:[C7H5O+H]+H+;121.0284:[C7H5O2]+;149.0227:[C8H7O3-2H]+;149.0573:[C9H6O2+2H]+H+;150.0272:[C8H8O3-2H]+;167.0312:[C8H8O4-H]+;167.0711:[C9H9O3+H]+H+ UHFFFAOYSA MMVNLSXYHISWMN 124.76121775460052 105.0333_47.6;107.0492_107.0;121.0284_74.9;149.0227_999.0;149.0573_63.0;150.0272_166.5;167.0312_53.5;167.0711_111.8 8 22 1119 1119_CNP0409254 0.8187948276239212 0.873313711226409 InChI=1S/C17H26O4/c1-11-6-5-7-12(2)15(18)9-8-13(3)16(19)10-17(20)21-14(11)4/h7-11,13-15,18-19H,5-6H2,1-4H3 796.0;1156.0;1168.0;1056.0;1056.0;1168.0;1256.0;1268.0;1156.0;1168.0;796.0 2 91.0538:[C]([C])=C([C])[C][C]=[C];105.0333:[C]=[C][C]([C])[C]=[C][C]=O;107.0492:[C](=[C][C]([C])C(=[C])[O])[C];119.0858:[C]([C])=C([C])[C][C]=[C][C][C];121.0284:[C]=[C][C]([C])[C]=[C]C(=O)[O];123.0118:[C]=[C][C]C(=[C]C(=O)[O])[O];149.0227:[C](=[C][C]([C])C(=[C]C(=O)[O])[O])[C];149.0573:[C]=[C][C]([C])[C]=[C]C(=O)O[C][C];150.0272:[C](=[C][C]([C])C(=[C]C(=O)[O])[O])[C];167.0711:[C]=[C][C]([C])C(=[C]C(=O)O[C][C])[O];179.1396:[C]([C][C]=C([C])[C]([C]=[C][C][C])[O])[C][C] 294.183109312 CNP0342569 C17H26O4 91.0538:[C7H8-H]+;105.0333:[C7H6O-H]+;107.0492:[C7H7O]+;119.0858:[C9H11]+;121.0284:[C7H6O2-H]+;123.0118:[C6H5O3-2H]+;149.0227:[C8H7O3-2H]+;149.0573:[C9H10O2-H]+;150.0272:[C8H7O3-H]+;167.0711:[C9H12O3-H]+;179.1396:[C12H20O-H]+ UHFFFAOYSA BIEVIJPSLZXYRE 123.90346850264632 91.0538_48.8;105.0333_47.6;107.0492_107.0;119.0858_55.9;121.0284_74.9;123.0118_67.8;149.0227_999.0;149.0573_63.0;150.0272_166.5;167.0711_111.8;179.1396_54.7 11 22 1119 1119_CNP0342569 0.9435992688143706 0.8732756718214847 InChI=1S/C17H26O4/c1-3-4-5-6-7-8-9-11-16(14-21-15(2)18)12-10-13-17(19)20/h9-13H,3-8,14H2,1-2H3,(H,19,20) 808.0;796.0;908.0;696.0;808.0;960.0;708.0 2 121.0284:[C](=[C])[C]=[C][C]=[C]C([O])=O;149.0227:[C]([C]=[C][C]=O)=[C][C]OC([C])=O;149.0573:[C](=[C])C(=[C][C]=[C])[C]OC([C])=O;150.0272:[C]([C]=[C][C]=O)=[C][C]OC([C])=O;167.0312:[C]([C]=[C]C([O])=O)=C([C])[C]O[C]=O;167.0711:[C]([C])=[C]C(=[C][C]=[C]C([O])=O)[C][O];179.1396:[C]([C])[C][C][C][C][C][C]=[C]C(=[C])[C][O] 294.183109312 CNP0268068 C17H26O4 121.0284:[C7H6O2-H]+;149.0227:[C8H7O3-2H]+;149.0573:[C9H9O2]+;150.0272:[C8H7O3-H]+;167.0312:[C8H7O4]+;167.0711:[C9H10O3]+H+;179.1396:[C12H20O-H]+ UHFFFAOYSA JTDBVAYGXJVBEC 123.89807157122372 121.0284_74.9;149.0227_999.0;149.0573_63.0;150.0272_166.5;167.0312_53.5;167.0711_111.8;179.1396_54.7 7 22 1119 1119_CNP0268068 0.8957494587409459 0.8667669294101756 InChI=1S/C17H26O4/c1-12-6-5-7-13(2)15(18)8-10-17(4,20)11-9-16(19)21-14(12)3/h7-12,14-15,18,20H,5-6H2,1-4H3 808.0;1156.0;1168.0;1056.0;1520.0;1168.0;1256.0;1268.0;1156.0;1168.0;796.0 2 91.0538:[C]([C])=C([C])[C][C]=[C];105.0333:[C](=[C])[C]([C])[C]=[C][C]=O;107.0492:[C](=[C][C])C([C])([C]=[C])[O];119.0858:[C]([C][C]=C([C])[C][C])[C][C];121.0284:[C](=[C])[C]([C])[C]=[C]C(=O)[O];123.0118:[C](=[C])[C]([C]=[C]C(=O)[O])[O];149.0227:[C](=[C][C])C([C])([C]=[C]C(=O)[O])[O];149.0573:[C](=[C])[C]([C])[C]=[C]C(=O)O[C][C];150.0272:[C](=[C][C])C([C])([C]=[C]C(=O)[O])[O];167.0711:[C](=[C])C([C])([C]=[C]C(=O)O[C][C])[O];179.1396:[C]([C][C]=C([C])[C]([C]=[C])[O])[C]([C])[C][C] 294.183109312 CNP0122200 C17H26O4 91.0538:[C7H8-H]+;105.0333:[C7H6O-H]+;107.0492:[C7H7O]+;119.0858:[C9H13-2H]+;121.0284:[C7H6O2-H]+;123.0118:[C6H5O3-2H]+;149.0227:[C8H7O3-2H]+;149.0573:[C9H10O2-H]+;150.0272:[C8H7O3-H]+;167.0711:[C9H12O3-H]+;179.1396:[C12H20O-H]+ UHFFFAOYSA RLNOIXQIRICASI 122.97462819688468 91.0538_48.8;105.0333_47.6;107.0492_107.0;119.0858_55.9;121.0284_74.9;123.0118_67.8;149.0227_999.0;149.0573_63.0;150.0272_166.5;167.0711_111.8;179.1396_54.7 11 22 1119 1119_CNP0122200 0.953068796642664 0.7752750916600987 InChI=1S/C17H26O4/c1-11(18)6-4-3-5-7-13-8-14-12(2)16(19)9-17(20)15(14)10-21-13/h9,11,13,18-20H,3-8,10H2,1-2H3 1572.0;1056.0;1256.0;796.0;1256.0;808.0;1156.0;708.0 2 105.0333:c1([C])[c][c]c([c][c]1)[O];107.0492:c1([C])[c][c]c([c][c]1)[O];121.0284:c1([C])[c][c]c([c]c1[O])[O];149.0227:c1([C])[c]c([c]c(c1[C][O])[O])[O];149.0573:c1([C])c([C])c([C])c([c]c1[O])[O];150.0272:c1([C])[c]c([c]c(c1[C][O])[O])[O];167.0711:c1([C])c([C])c([C][O])c([c]c1[O])[O];179.1396:[C]([C][C][C][C]1[C]c([c][C])[c][C]O1)[C] 294.183109312 CNP0411670 C17H26O4 105.0333:[C7H4O]+H+;107.0492:[C7H4O+2H]+H+;121.0284:[C7H6O2-H]+;149.0227:[C8H7O3-2H]+;149.0573:[C9H10O2-H]+;150.0272:[C8H7O3-H]+;167.0711:[C9H10O3]+H+;179.1396:[C12H18O]+H+ UHFFFAOYSA URBQCZQRCQGGOV 109.9940052074708 105.0333_47.6;107.0492_107.0;121.0284_74.9;149.0227_999.0;149.0573_63.0;150.0272_166.5;167.0711_111.8;179.1396_54.7 8 22 1119 1119_CNP0411670 0.7708033526662323 0.7713291870282178 InChI=1S/C13H22N6O2/c1-18-9-10(19(2)13(21)17-11(9)20)16-12(18)15-8-6-4-3-5-7-14/h3-8,14H2,1-2H3,(H,15,16)(H,17,20,21) 958.0;1101.0;970.0;710.0;1423.0;1070.0;1323.0;915.0 2 107.0492:[c]1[c]n([C])c(=N[C])n1;121.0284:c1([c][c]nc(n1[C])=O)[n];123.0118:[c]1[c]c(nc(n1[C])=O)[O];149.0227:c1([c]c(nc(n1[C])=O)[O])n[c];149.0573:c1(c([c]nc(n1[C])=O)n[C])[n];150.0272:c1([c]c(nc(n1[C])=O)[O])n[c];167.0711:c1(c(c([n])[O])n([C])c(=[N])n1)n[C];179.1396:[C]([C][C][C][N])[C][C]N=c1n[c][c]n1 294.180423944 CNP0227862 C13H22N6O2 107.0492:[C5H6N3-H]+;121.0284:[C5H3N3O]+;123.0118:[C5H4N2O2-H]+;149.0227:[C6H5N3O2-2H]+;149.0573:[C6H6N4O-H]+;150.0272:[C6H5N3O2-H]+;167.0711:[C6H8N5O]+H+;179.1396:[C9H15N4]+ UHFFFAOYSA RZUSWLDYYSOKAA 109.43417056387622 107.0492_107.0;121.0284_74.9;123.0118_67.8;149.0227_999.0;149.0573_63.0;150.0272_166.5;167.0711_111.8;179.1396_54.7 8 22 1119 1119_CNP0227862 0.736079089866574 0.7601543119449343 InChI=1S/C17H26O4/c1-3-4-5-6-7-8-9-10-11-13-14-12(2)16(18)21-15(14)17(19)20-13/h13-15H,2-11H2,1H3 1256.0;808.0;1268.0;1256.0;1168.0;348.0;1056.0 2 121.0284:[C](=[C])[C]1[C]([C])OC([C]1)=O;123.0118:C1(=[C])[C][C]([C]=O)OC1=O;149.0227:C1(=[C])[C]([C][C])[C]([C]=O)OC1=O;149.0573:[C]([C])[C][C]1[C]([C]=[C])[C]C(=O)O1;150.0272:C1(=[C])[C]([C][C])[C]([C]=O)OC1=O;167.0312:C1(=[C])[C]2[C]([C])OC([C]2OC1=O)=O;167.0711:[C]([C])[C][C]1[C]([C]=[C])[C](C(=O)O1)[O] 294.183109312 CNP0205704 C17H26O4 121.0284:[C7H7O2-2H]+;123.0118:[C6H4O3-H]+;149.0227:[C8H7O3-2H]+;149.0573:[C9H11O2-2H]+;150.0272:[C8H7O3-H]+;167.0312:[C8H7O4]+;167.0711:[C9H11O3]+ UHFFFAOYSA CKRYWVQIHADFLK 107.8487084726442 121.0284_74.9;123.0118_67.8;149.0227_999.0;149.0573_63.0;150.0272_166.5;167.0312_53.5;167.0711_111.8 7 22 1119 1119_CNP0205704 0.8591352835149347 0.7138938992556588 InChI=1S/C17H26O4/c1-4-5-6-7-11-8-9-12-14(19)16(17(2,3)20)21-15(12)13(11)10-18/h8-9,14,16,18-20H,4-7,10H2,1-3H3 1056.0;1156.0;1672.0;1056.0;1256.0;1056.0;1156.0;896.0 2 105.0333:[c]1[c][c]c([C][O])[c][c]1;107.0492:[c]1[c][c]c([C][O])[c][c]1;119.0858:[C]([C])[C][C][C]c([c][c])[c];121.0284:[c]1[c][c]c([C][O])c([c]1)[O];149.0227:[c]1[c][c]c([C][O])c(c1[C][O])[O];149.0573:[C]([C])c1[c][c][c]c(c1[C][O])[O];150.0272:[c]1[c][c]c([C][O])c(c1[C][O])[O];167.0711:[c]1[c][c]c([C][O])c2c1[C]([C]O2)[O] 294.183109312 CNP0400501 C17H26O4 105.0333:[C7H5O]+;107.0492:[C7H5O+H]+H+;119.0858:[C9H12-H]+;121.0284:[C7H5O2]+;149.0227:[C8H7O3-2H]+;149.0573:[C9H9O2]+;150.0272:[C8H7O3-H]+;167.0711:[C9H8O3+2H]+H+ UHFFFAOYSA AYQCGQPGDCMRHR 101.2854019392843 105.0333_47.6;107.0492_107.0;119.0858_55.9;121.0284_74.9;149.0227_999.0;149.0573_63.0;150.0272_166.5;167.0711_111.8 8 22 1119 1119_CNP0400501 0.7160327334007962 0.7115147801256149 InChI=1S/C13H22N6O2/c1-8(2)4-7-19-9-10(16-12(19)15-6-5-14)18(3)13(21)17-11(9)20/h8H,4-7,14H2,1-3H3,(H,15,16)(H,17,20,21) 958.0;1463.0;970.0;710.0;1423.0;1158.0;915.0 2 107.0492:[C]([C][N])N=cn[c][c];121.0284:c1([c][c]nc(n1[C])=O)[n];123.0118:[c]1[c]c(nc(n1[C])=O)[O];149.0227:c1([c]c(nc(n1[C])=O)[O])n[c];150.0272:[c]1c(c(nc(n1[C])=O)[O])n[C];167.0711:[C]([C][N])N=c1n[c]c(c([n])[O])n1;179.1396:[C]([C][C]([C])[C])n1[c]c(nc1=[N])n[C] 294.180423944 CNP0232583 C13H22N6O2 107.0492:[C5H7N3-2H]+;121.0284:[C5H3N3O]+;123.0118:[C5H4N2O2-H]+;149.0227:[C6H5N3O2-2H]+;150.0272:[C6H6N3O2-2H]+;167.0711:[C6H8N5O]+H+;179.1396:[C9H15N4]+ UHFFFAOYSA MFACYTMLVQAOPE 100.94785873069378 107.0492_107.0;121.0284_74.9;123.0118_67.8;149.0227_999.0;150.0272_166.5;167.0711_111.8;179.1396_54.7 7 22 1119 1119_CNP0232583 0.7000193550120667 0.6683043311506415 InChI=1S/C17H26O4/c1-5-20-17-9-12-8-6-7-10(2)16(12,4)14(18)13(17)11(3)15(19)21-17/h10,12,14,18H,5-9H2,1-4H3 1332.0;1244.0;1256.0;1156.0;1244.0;1156.0 2 123.0118:C1([C])=[C][C](O[C])OC1=O;149.0227:[C]([C])O[C]1C(=C([C])C(=O)O1)[C];150.0272:[C]([C])O[C]1C(=C([C])C(=O)O1)[C];167.0312:C1([C])=C([C][O])C([C])(O[C])OC1=O;167.0711:[C]([C])OC1([C])C(=C([C])C(=O)O1)[C];179.1396:[C]1[C][C][C]2[C][C][C][C](C2([C])[C]1[C])[O] 294.183109312 CNP0151149 C17H26O4 123.0118:[C6H5O3-2H]+;149.0227:[C8H7O3-2H]+;150.0272:[C8H7O3-H]+;167.0312:[C8H9O4-2H]+;167.0711:[C9H9O3+H]+H+;179.1396:[C12H18O]+H+ UHFFFAOYSA YVOOVMQQAQCZEN 94.81727308348437 123.0118_67.8;149.0227_999.0;150.0272_166.5;167.0312_53.5;167.0711_111.8;179.1396_54.7 6 22 1119 1119_CNP0151149 0.8587154231461771 0.6441783202089694 InChI=1S/C17H26O4/c1-13-7-5-6-8-15(20-4)9-11-17(3,19)12-10-16(18)21-14(13)2/h6,8-15,19H,5,7H2,1-4H3 808.0;1156.0;1168.0;1068.0;1156.0;1168.0;1256.0;1156.0;1268.0;1256.0;796.0 2 91.0538:[C]([C][C])=[C][C][C]=[C];105.0333:[C](=[C])[C]([C])[C]=[C][C]=O;107.0492:[C](=[C])[C]([C])[C]=[C][C]=O;119.0858:[C]([C][C][C][C])=[C][C][C]=[C];121.0284:[C](=[C])[C]([C])[C]=[C]C(=O)[O];123.0118:[C](=[C])[C]([C]=[C]C(=O)[O])[O];149.0573:[C](=[C])[C]([C])[C]=[C]C(=O)O[C][C];150.0272:[C](=[C][C])C([C])([C]=[C]C(=O)[O])[O];167.0312:[C](=[C][C]O[C])[C]([C]=[C]C(=O)[O])[O];167.0711:[C](=[C])C([C])([C]=[C]C(=O)O[C][C])[O];179.1396:[C]([C][C][C]([C])[C][C])=[C][C]([C]=[C])O[C] 294.183109312 CNP0087104 C17H26O4 91.0538:[C7H8-H]+;105.0333:[C7H6O-H]+;107.0492:[C7H6O]+H+;119.0858:[C9H12-H]+;121.0284:[C7H6O2-H]+;123.0118:[C6H5O3-2H]+;149.0573:[C9H10O2-H]+;150.0272:[C8H8O3-2H]+;167.0312:[C8H9O4-2H]+;167.0711:[C9H12O3-H]+;179.1396:[C12H20O-H]+ UHFFFAOYSA HWOMAICGYASCHO 91.39433766133456 91.0538_48.8;105.0333_47.6;107.0492_107.0;119.0858_55.9;121.0284_74.9;123.0118_67.8;149.0573_63.0;150.0272_166.5;167.0312_53.5;167.0711_111.8;179.1396_54.7 11 22 1119 1119_CNP0087104 0.8274499259067138 0.6339899514518396 InChI=1S/C17H26O4/c1-2-3-4-5-6-7-15(18)12-13-21-17(20)14-8-10-16(19)11-9-14/h8-11,15,18-19H,2-7,12-13H2,1H3 720.0;920.0;360.0;1684.0;908.0;448.0;1772.0;448.0 2 105.0333:[c]1[c]c([c][c][c]1)[C]=O;107.0492:[c]1[c]c([c][c][c]1)[C]=O;121.0284:[c]1[c]c([c][c]c1[O])[C]=O;123.0118:[c]([c][c]C(=O)[O])c([c])[O];149.0573:[c]1[c]c([c][c][c]1)C(=O)O[C][C];150.0272:[c]1[c]c([c][c]c1[O])C(=O)O[C];167.0312:[c]([c][c]C(=O)O[C][C][C][O])[c][O];167.0711:[c]1[c]c([c][c]c1[O])C(=O)O[C][C] 294.183109312 CNP0395308 C17H26O4 105.0333:[C7H4O]+H+;107.0492:[C7H4O+2H]+H+;121.0284:[C7H5O2]+;123.0118:[C6H4O3-H]+;149.0573:[C9H6O2+2H]+H+;150.0272:[C8H7O3-H]+;167.0312:[C8H9O4-2H]+;167.0711:[C9H9O3+H]+H+ UHFFFAOYSA VDQIIJHFXZETRA 89.94883851118426 105.0333_47.6;107.0492_107.0;121.0284_74.9;123.0118_67.8;149.0573_63.0;150.0272_166.5;167.0312_53.5;167.0711_111.8 8 22 1119 1119_CNP0395308 0.7131163038059811 0.6246078575065493 InChI=1S/C17H26O4/c1-3-4-5-6-7-8-14(18)12-16(20)13-9-10-15(19)17(11-13)21-2/h9-11,16,19-20H,3-8,12H2,1-2H3 1584.0;708.0;908.0;708.0;708.0;908.0;1772.0;348.0 2 105.0333:[c]1[c][c][c]c([c]1)O[C];107.0492:[c]1[c][c][c]c([c]1)O[C];121.0284:[c]1[c]c([c][c]c1[O])[C][O];149.0573:[c]1[c]c([c]c([c]1)O[C])[C]([C])[O];150.0272:[c]1[c]c([c]c(c1[O])[O])[C]([C])[O];167.0312:[c]([c]c([c][O])O[C])[C]([C][C]=O)[O];167.0711:[c]1[c]c([c]c(c1[O])O[C])[C]([C])[O];179.1396:[C]([C])[C][C][C][C][C]C([C][C][c][c])=O 294.183109312 CNP0394643 C17H26O4 105.0333:[C7H4O]+H+;107.0492:[C7H4O+2H]+H+;121.0284:[C7H5O2]+;149.0573:[C9H9O2]+;150.0272:[C8H8O3-2H]+;167.0312:[C8H9O4-2H]+;167.0711:[C9H11O3]+;179.1396:[C12H18O]+H+ UHFFFAOYSA CWRUTYMHYRFORU 88.61773152557808 105.0333_47.6;107.0492_107.0;121.0284_74.9;149.0573_63.0;150.0272_166.5;167.0312_53.5;167.0711_111.8;179.1396_54.7 8 22 1119 1119_CNP0394643 0.7281623937731763 0.5993936068522319 InChI=1S/C17H26O4/c1-12-6-5-7-14(16(19)20)10-15(21-13(2)18)11-17(3,4)9-8-12/h7-8,15H,5-6,9-11H2,1-4H3,(H,19,20) 1256.0;1144.0;1520.0;1320.0;1144.0;1244.0;1520.0;1244.0;1256.0;1244.0;1056.0 2 91.0538:[C]([C][C]=[C])C([C])=[C];105.0333:[C]([C][C]=[C][C]=O)[C][C];107.0492:[C]([C][C]=[C][C]=O)[C][C];119.0858:[C]([C][C]=[C][C])C([C])=[C][C];121.0284:[C]([C][C]=[C]C(=O)[O])[C]=[C];123.0118:C([C])(=O)O[C][C][C][C]=O;149.0573:[C]([C][C]=C([C])C(=O)[O])[C]=[C][C];150.0272:[C]([C])=C([C][C]OC([C])=O)[C]=O;167.0312:[C]([C])=C([C][C]([C])O[C]=O)C(=O)[O];167.0711:[C]([C])=C([C][C]([C])OC([C])=O)[C]=O;179.1396:[C]([C])C([C])=[C][C]C([C])([C])[C][C]([C])[O] 294.183109312 CNP0312081 C17H26O4 91.0538:[C7H8-H]+;105.0333:[C7H7O-2H]+;107.0492:[C7H7O]+;119.0858:[C9H12-H]+;121.0284:[C7H7O2-2H]+;123.0118:[C6H5O3-2H]+;149.0573:[C9H11O2-2H]+;150.0272:[C8H8O3-2H]+;167.0312:[C8H9O4-2H]+;167.0711:[C9H10O3]+H+;179.1396:[C12H21O-2H]+ UHFFFAOYSA UYCJIXGNTXTNIS 85.0403994951697 91.0538_48.8;105.0333_47.6;107.0492_107.0;119.0858_55.9;121.0284_74.9;123.0118_67.8;149.0573_63.0;150.0272_166.5;167.0312_53.5;167.0711_111.8;179.1396_54.7 11 22 1119 1119_CNP0312081 0.8995232993952443 0.512962018596566 InChI=1S/C17H26O4/c1-11(2)7-6-8-17(5,20)14-10-15(19)12(3)9-16(14)21-13(4)18/h7,9,14,16,20H,6,8,10H2,1-5H3 1420.0;808.0;1244.0;1291.0;896.0;348.0 2 107.0492:C1([C])=[C][C][C][C]C1=O;123.0118:[C](=[C][C]OC([C])=O)[C]=O;149.0573:C1([C])=[C][C]([C][C]C1=O)O[C][C];150.0272:[C]1=[C][C]([C][C]C1=O)OC([C])=O;167.0711:C1([C])=[C][C]([C][C]C1=O)OC([C])=O;179.1396:[C]([C][C]C([C])([C]([C])[C][C])[O])=C([C])[C] 294.183109312 CNP0250646 C17H26O4 107.0492:[C7H8O-H]+;123.0118:[C6H5O3-2H]+;149.0573:[C9H11O2-2H]+;150.0272:[C8H8O3-2H]+;167.0711:[C9H11O3]+;179.1396:[C12H20O-H]+ UHFFFAOYSA WPXVJNDSPCWXDS 72.77771148809543 107.0492_107.0;123.0118_67.8;149.0573_63.0;150.0272_166.5;167.0711_111.8;179.1396_54.7 6 22 1119 1119_CNP0250646 0.8464926622043727 0.5127919878543296 InChI=1S/C17H26O4/c1-12-6-5-7-13(2)15(18)8-10-17(4,20)11-9-16(19)21-14(12)3/h7-8,10,12,14,20H,5-6,9,11H2,1-4H3 708.0;1539.0;1244.0;796.0;1903.0;1244.0;1244.0;1268.0;1320.0 2 91.0538:[C]([C])=C([C])[C][C]=[C];105.0333:[C][C][C]=[C]C([C]=[C])=O;107.0492:[C]([C])=C([C])C([C]=[C])=O;119.0858:[C]([C][C]=C([C])[C][C])[C][C];121.0284:[C](=[C]C([C]=[C])=O)[C]([C])[O];149.0573:[C]([C])=[C]C([C]=[C]C([C])([C])[O])=O;150.0272:[C](=[C][C]=O)[C]([C])[C][C]C(=O)[O];167.0711:[C](=[C]C([C])=O)C([C])([C][C][C]=O)[O];179.1396:[C]([C][C]=C([C])C([C]=[C])=O)[C]([C])[C][C] 294.183109312 CNP0343736 C17H26O4 91.0538:[C7H8-H]+;105.0333:[C7H7O-2H]+;107.0492:[C7H8O-H]+;119.0858:[C9H13-2H]+;121.0284:[C7H7O2-2H]+;149.0573:[C9H11O2-2H]+;150.0272:[C8H8O3-2H]+;167.0711:[C9H10O3]+H+;179.1396:[C12H18O]+H+ UHFFFAOYSA SHWLGAPFGGHMLB 72.75358797045871 91.0538_48.8;105.0333_47.6;107.0492_107.0;119.0858_55.9;121.0284_74.9;149.0573_63.0;150.0272_166.5;167.0711_111.8;179.1396_54.7 9 22 1119 1119_CNP0343736 0.7642833337009757 0.4936318922395374 InChI=1S/C17H26O4/c1-2-3-4-5-8-11-16(19)12-9-6-7-10-13-21-15-17(20)14-18/h10,13,16-20H,2-5,8,11,14-15H2,1H3 448.0;696.0;696.0;708.0;696.0;448.0 2 105.0333:C(#CC#[C])[C]=[C]O[C];107.0492:[C]#CC#C[C]([C][C])[O];121.0284:C(#CC#C[C][O])[C]=[C][O];149.0573:C(#CC#C[C]([C])[O])[C]=[C]O[C];167.0711:C(#CC#[C])[C]=[C]O[C][C]([C][O])[O];179.1396:[C]([C])[C][C][C][C][C][C](C#CC#[C])[O] 294.183109312 CNP0192888 C17H26O4 105.0333:[C7H4O]+H+;107.0492:[C7H6O]+H+;121.0284:[C7H4O2]+H+;149.0573:[C9H8O2]+H+;167.0711:[C9H9O3+H]+H+;179.1396:[C12H17O+H]+H+ UHFFFAOYSA UQBZQMCQRZYTLU 70.03520364533316 105.0333_47.6;107.0492_107.0;121.0284_74.9;149.0573_63.0;167.0711_111.8;179.1396_54.7 6 22 1119 1119_CNP0192888 0.5903666988375776 0.4815687509129785 InChI=1S/C17H26O4/c1-11-6-7-14(17(4,5)20)10-16(19)12(2)9-15(8-11)21-13(3)18/h8,14-15,20H,2,6-7,9-10H2,1,3-5H3 908.0;1256.0;1244.0;1256.0;1244.0;1244.0;1508.0;960.0 2 91.0538:[C]([C])=[C][C][C][C]=[C];107.0492:C(=[C])([C])C([C][C][C])=O;119.0858:[C][C]C([C])=[C][C][C][C]=[C];123.0118:C(=[C])([C][C]O[C]=O)[C]=O;149.0573:[C]([C])=[C][C]([C][C]=[C])OC([C])=O;150.0272:C(=[C])([C][C]([C])O[C]=O)C([C])=O;167.0711:C(=[C])([C][C]([C])OC([C])=O)C([C])=O;179.1396:[C]1[C]C([C])=[C][C][C]C(=[C])C([C][C]1)=O 294.183109312 CNP0332140 C17H26O4 91.0538:[C7H9-2H]+;107.0492:[C7H9O-2H]+;119.0858:[C9H13-2H]+;123.0118:[C6H5O3-2H]+;149.0573:[C9H11O2-2H]+;150.0272:[C8H8O3-2H]+;167.0711:[C9H11O3]+;179.1396:[C12H16O+2H]+H+ UHFFFAOYSA ZPZUGHMDLKWJOU 68.32371665940313 91.0538_48.8;107.0492_107.0;119.0858_55.9;123.0118_67.8;149.0573_63.0;150.0272_166.5;167.0711_111.8;179.1396_54.7 8 22 1119 1119_CNP0332140 0.8451832685515864 0.4614949664601264 InChI=1S/C17H26O4/c1-3-4-5-6-7-8-17(21-13(2)18)11-14-9-15(19)12-16(20)10-14/h9-10,12,17,19-20H,3-8,11H2,1-2H3 1684.0;708.0;808.0;808.0;908.0;708.0 2 105.0333:c1([c][c][c]c([c]1)[O])[C];107.0492:c1([c][c][c]c([c]1)[O])[C];149.0573:c1([c]c([c]c([c]1)[O])[O])[C][C][C];150.0272:c1([c]c([c]c([c]1)[O])[O])[C][C][O];167.0711:c1([c]c([c]c([c]1)[O])[O])[C][C]([C])[O];179.1396:[C]([C])[C][C][C][C][C][C][C][c][c][c][O] 294.183109312 CNP0120364 C17H26O4 105.0333:[C7H5O]+;107.0492:[C7H5O+H]+H+;149.0573:[C9H10O2-H]+;150.0272:[C8H8O3-2H]+;167.0711:[C9H10O3]+H+;179.1396:[C12H20O-H]+ UHFFFAOYSA VIEIIIVKLCURFZ 65.47570054822809 105.0333_47.6;107.0492_107.0;149.0573_63.0;150.0272_166.5;167.0711_111.8;179.1396_54.7 6 22 1119 1119_CNP0120364 0.6197390129616734 0.4454988560874651 InChI=1S/C17H26O4/c1-5-11(2)10-12(3)6-8-14(18)13-7-9-15(19)17(4,21)16(13)20/h6,8,10-11,13,15,19,21H,5,7,9H2,1-4H3 696.0;1244.0;1044.0;1244.0;1044.0;1160.0;972.0 2 105.0333:[C](=[C]C([C])=[C])C([C])=O;107.0492:[C](=[C]C([C])=[C])C([C])=O;121.0284:[C](=[C])C([C]([C][C])[C]=O)=O;149.0573:[C](=[C]C([C])=[C])C([C]([C])[C]=O)=O;167.0312:[C]1[C][C](C([C])=O)C([C]([C]1[O])[O])=O;167.0711:[C]1[C][C](C([C])=O)C(C([C])([C]1)[O])=O;179.1396:[C]([C])[C]([C])[C]=C([C])[C]=[C]C([C][C])=O 294.183109312 CNP0347881 C17H26O4 105.0333:[C7H7O-2H]+;107.0492:[C7H7O]+;121.0284:[C7H7O2-2H]+;149.0573:[C9H9O2]+;167.0312:[C8H9O4-2H]+;167.0711:[C9H10O3]+H+;179.1396:[C12H18O]+H+ UHFFFAOYSA WENIPMPCVBSESB 63.20621418582967 105.0333_47.6;107.0492_107.0;121.0284_74.9;149.0573_63.0;167.0312_53.5;167.0711_111.8;179.1396_54.7 7 22 1119 1119_CNP0347881 0.6568960357789793 0.4401498407237354 InChI=1S/C17H26O4/c1-11-7-9-16(21-13(3)18)12(2)6-8-14(10-15(11)19)17(4,5)20/h14,20H,1,6-10H2,2-5H3 908.0;1256.0;1244.0;1256.0;1244.0;1508.0;960.0 2 91.0538:[C]([C][C]=[C])[C]=[C][C];107.0492:C(=[C])([C])C([C][C][C])=O;119.0858:[C][C]C([C])=[C][C][C][C]=[C];149.0573:[C]([C][C]=[C])C(=[C][C])OC([C])=O;150.0272:[C]([C]C(=[C])C([C])=O)[C]O[C]=O;167.0711:[C]([C]C(=[C])C([C])=O)[C]OC([C])=O;179.1396:[C]1[C]C([C])=[C][C][C]C(=[C])C([C][C]1)=O 294.183109312 CNP0120218 C17H26O4 91.0538:[C7H9-2H]+;107.0492:[C7H9O-2H]+;119.0858:[C9H13-2H]+;149.0573:[C9H11O2-2H]+;150.0272:[C8H8O3-2H]+;167.0711:[C9H11O3]+;179.1396:[C12H16O+2H]+H+ UHFFFAOYSA IULUGGNZUILXOI 62.44730985612513 91.0538_48.8;107.0492_107.0;119.0858_55.9;149.0573_63.0;150.0272_166.5;167.0711_111.8;179.1396_54.7 7 22 1119 1119_CNP0120218 0.7607145459141058 0.4351423168552896 InChI=1S/C15H23N3O3/c1-18(2,3)9-8-16-14(20)12-13(19)10-6-4-5-7-11(10)17-15(12)21/h4-9H2,1-3H3,(H2-,16,17,19,20,21)/p+1 1585.0;1509.0;1144.0;1409.0 2 91.0538:[C]1[C][C]c([c][C]1)[c];149.0227:c1([C])[c]nc(c(c1[O])[C][O])[O];149.0573:[C]([C])c1c([C])c([c]c(n1)[O])[O];150.0272:c1([C])[c]nc(c(c1[O])[C][O])[O] 294.18121804809 CNP0120200 C15H24N3O3+ 91.0538:[C7H7]+;149.0227:[C7H5NO3-2H]+;149.0573:[C8H8NO2-H]+;150.0272:[C7H5NO3-H]+ UHFFFAOYSA BBRXWDUTOHHOFI 61.73685544789316 91.0538_48.8;149.0227_999.0;149.0573_63.0;150.0272_166.5 4 22 1119 1119_CNP0120200 0.5378995917022328 0.4222292930038647 InChI=1S/C17H26O4/c1-16(2)8-12(18)14-13(21-16)6-9-5-10(17(3,4)20)7-11(9)15(14)19/h9-11,15,19-20H,5-8H2,1-4H3 1268.0;1504.0;1244.0;1156.0;1604.0;796.0 2 107.0492:[C]1[C][C]=[C][C]([C]1[C])[O];121.0284:C1([C][C]([C])OC([C])=[C]1)=O;149.0573:C1([C]C([C])([C])OC([C])=C1[C])=O;150.0272:[C]1[C]C(=C([C]=O)[C]([C]1[C])[O])[O];167.0711:C1([C]C([C])([C])OC([C])=C1[C][O])=O;179.1396:[C]12[C][C]([C][C]1[C][C]=[C][C]2)C([C])([C])[O] 294.183109312 CNP0130060 C17H26O4 107.0492:[C7H8O-H]+;121.0284:[C7H7O2-2H]+;149.0573:[C9H10O2-H]+;150.0272:[C8H8O3-2H]+;167.0711:[C9H12O3-H]+;179.1396:[C12H16O+2H]+H+ UHFFFAOYSA KPAAKVUQSIYCFB 59.90478934898572 107.0492_107.0;121.0284_74.9;149.0573_63.0;150.0272_166.5;167.0711_111.8;179.1396_54.7 6 22 1119 1119_CNP0130060 0.699451850391773 0.4156232851216436 InChI=1S/C17H26O4/c1-13-6-4-5-7-15(20-3)11-16(12-18)21-17(19)10-14(2)9-8-13/h5,7-8,10,15-16,18H,4,6,9,11-12H2,1-3H3 960.0;1244.0;1256.0;1056.0;1156.0;1256.0;1144.0;1044.0 2 91.0538:[C]([C][C][C]=[C][C])=[C];105.0333:[C]([C]=[C])C([C])=[C][C]=O;107.0492:[C]([C]=[C])C([C])=[C][C]=O;119.0858:[C]([C][C]C([C])=[C])=[C][C][C];121.0284:[C]([C]=[C])C([C])=[C]C(=O)[O];149.0573:[C]([C]=[C][C])C([C])=[C]C(=O)O[C];167.0711:[C]([C]=[C])C([C])=[C]C(=O)O[C][C][O];179.1396:[C]([C][C]C([C])=[C][C][C][C])=[C][C]O[C] 294.183109312 CNP0228836 C17H26O4 91.0538:[C7H9-2H]+;105.0333:[C7H7O-2H]+;107.0492:[C7H7O]+;119.0858:[C9H12-H]+;121.0284:[C7H7O2-2H]+;149.0573:[C9H10O2-H]+;167.0711:[C9H11O3]+;179.1396:[C12H19O]+ UHFFFAOYSA QFQKOFIKPPGGPV 58.967546203663325 91.0538_48.8;105.0333_47.6;107.0492_107.0;119.0858_55.9;121.0284_74.9;149.0573_63.0;167.0711_111.8;179.1396_54.7 8 22 1119 1119_CNP0228836 0.6499752503667577 0.4140555340273875 InChI=1S/C17H26O4/c1-11(2)6-5-7-12(3)15-9-8-14(17(19)20)10-16(15)21-13(4)18/h6,10,12,15-16H,5,7-9H2,1-4H3,(H,19,20) 1256.0;1156.0;1256.0;796.0;808.0 2 123.0118:C([C])(=O)O[C][C]=[C][C]=O;150.0272:[C][C]C(=[C][C]OC([C])=O)[C]=O;167.0312:[C]1[C]C(=[C][C]([C]1)O[C]=O)C(=O)[O];167.0711:[C]1[C]C(=[C][C]([C]1[C][C])[O])C(=O)[O];179.1396:[C]([C][C][C]([C])[C]([C][C])[C][O])=C([C])[C] 294.183109312 CNP0302796 C17H26O4 123.0118:[C6H4O3-H]+;150.0272:[C8H8O3-2H]+;167.0312:[C8H8O4-H]+;167.0711:[C9H12O3-H]+;179.1396:[C12H21O-2H]+ UHFFFAOYSA ODOMZDLREGFENP 58.74511777292867 123.0118_67.8;150.0272_166.5;167.0312_53.5;167.0711_111.8;179.1396_54.7 5 22 1119 1119_CNP0302796 0.7935452891321368 0.4104127524687311 InChI=1S/C17H26O4/c1-4-6-7-8-10-13(3)17(19)21-15-11-12-16(18)20-14(15)9-5-2/h5,9,11-15H,4,6-8,10H2,1-3H3 1539.0;1268.0;1268.0;808.0;1172.0;696.0;1056.0 2 91.0538:[C]([C])=[C][C][C][C]=[C];107.0492:[C]([C])=[C][C][C]([C]=[C])[O];121.0284:[C](=[C])[C]1[C][C]=[C]C(=O)O1;123.0118:[C]1=[C][C]([C]([C])OC1=O)[O];167.0312:[C](=[C])[C]1[C]([C]=[C]C(=O)O1)O[C]=O;167.0711:[C]([C])[C]([C])C(=O)O[C][C]=[C][C]=O;179.1396:[C]([C])[C][C][C][C][C]([C])[C]O[C][C]=[C] 294.183109312 CNP0327908 C17H26O4 91.0538:[C7H9-2H]+;107.0492:[C7H9O-2H]+;121.0284:[C7H6O2-H]+;123.0118:[C6H5O3-2H]+;167.0312:[C8H6O4]+H+;167.0711:[C9H11O3]+;179.1396:[C12H20O-H]+ UHFFFAOYSA FRQOREGPSMRWBY 58.22828943929223 91.0538_48.8;107.0492_107.0;121.0284_74.9;123.0118_67.8;167.0312_53.5;167.0711_111.8;179.1396_54.7 7 22 1119 1119_CNP0327908 0.656080032081625 0.4084568968814824 InChI=1S/C17H26O4/c1-11-4-5-12(8-9-18)17(2,3)14(11)7-6-13-15(19)10-21-16(13)20/h6,12,14-15,18-19H,1,4-5,7-10H2,2-3H3 960.0;1156.0;1056.0;1508.0;696.0 2 121.0284:[C]([C]=C1[C][C]OC1=O)[C];149.0573:[C]([C]=C1[C][C]OC1=O)[C][C]=[C];150.0272:[C]([C]=C1[C]([C]OC1=O)[O])[C][C];167.0711:[C]([C]=C1[C]([C]OC1=O)[O])[C][C]=[C];179.1396:[C]1[C]C(=[C])[C]([C][C])[C]([C])[C]1[C][C][O] 294.183109312 CNP0071639 C17H26O4 121.0284:[C7H6O2-H]+;149.0573:[C9H8O2]+H+;150.0272:[C8H8O3-2H]+;167.0711:[C9H10O3]+H+;179.1396:[C12H19O]+ UHFFFAOYSA ZURNGSSIRKXLHY 57.950797756709946 121.0284_74.9;149.0573_63.0;150.0272_166.5;167.0711_111.8;179.1396_54.7 5 22 1119 1119_CNP0071639 0.7010748902133698 0.4022524521728273 InChI=1S/C17H26O4/c1-10-6-13(21-11(2)20)15-14(12(10)7-18)17(5,9-19)8-16(15,3)4/h7,10,13,15,19H,6,8-9H2,1-5H3 1044.0;1492.0;1520.0;1244.0;1592.0;1044.0 2 107.0492:[C]([C]=O)=[C][C][C]([C])[C];119.0858:[C]1[C]C([C])([C]C1([C])[C])[C];149.0573:[C]1([C])[C][C]([C][C]=[C]1)OC([C])=O;150.0272:C([C])(=O)O[C]([C])[C][C]=[C][C]=O;167.0711:[C]([C])([C][C]OC([C])=O)C([C]=O)=[C];179.1396:[C]([C])[C]=C1[C]C([C])([C])[C]C1([C])[C][O] 294.183109312 CNP0176556 C17H26O4 107.0492:[C7H8O-H]+;119.0858:[C9H13-2H]+;149.0573:[C9H11O2-2H]+;150.0272:[C8H8O3-2H]+;167.0711:[C9H11O3]+;179.1396:[C12H19O]+ UHFFFAOYSA DSVSTMJOGQEZJX 57.07052734568468 107.0492_107.0;119.0858_55.9;149.0573_63.0;150.0272_166.5;167.0711_111.8;179.1396_54.7 6 22 1119 1119_CNP0176556 0.7783873452592017 0.3973741614452152 InChI=1S/C17H26O4/c1-9(18)21-13-12-11(17(5,20)14(13)19)8-15(2,3)6-10-7-16(10,12)4/h10,13-14,19-20H,6-8H2,1-5H3 1144.0;1492.0;1256.0;1244.0;1056.0 2 149.0573:C([C])(=O)O[C]C(=[C])C1([C])[C][C]1;150.0272:C([C])(=O)O[C]1[C]=[C]C([C])([C]1)[O];167.0312:C1([C])=[C][C]([C](C1([C])[O])[O])O[C]=O;167.0711:C([C])(=O)O[C]1[C]=C([C])C([C])([C]1)[O];179.1396:[C]12[C][C]([C])[C]C(=[C]C2([C])[C]1)[C]([C])[O] 294.183109312 CNP0110971 C17H26O4 149.0573:[C9H10O2-H]+;150.0272:[C8H8O3-2H]+;167.0312:[C8H9O4-2H]+;167.0711:[C9H10O3]+H+;179.1396:[C12H17O+H]+H+ UHFFFAOYSA KPVVUSNUSZMDQB 56.37840819795413 149.0573_63.0;150.0272_166.5;167.0312_53.5;167.0711_111.8;179.1396_54.7 5 22 1119 1119_CNP0110971 0.7190700083013699 0.3949361953288164 InChI=1S/C17H26O4/c1-5-21-17(4)7-10-12(9-20-15(10)19)14(18)11-6-16(2,3)8-13(11)17/h11,13-14,18H,5-9H2,1-4H3 1056.0;1256.0;1592.0;1256.0;796.0 2 121.0284:C1([C][C][C])=[C][C]OC1=O;150.0272:C1([C])=C([C]OC1=O)[C]([C][C])[O];167.0312:C1([C][C]([C])[O])=C([C]OC1=O)[C][O];167.0711:[C]([C])O[C]([C])[C]C1=[C][C]OC1=O;179.1396:[C]([C])O[C]([C])[C]1[C]C([C])([C])[C][C]1[C] 294.183109312 CNP0190811 C17H26O4 121.0284:[C7H7O2-2H]+;150.0272:[C8H8O3-2H]+;167.0312:[C8H9O4-2H]+;167.0711:[C9H12O3-H]+;179.1396:[C12H19O]+ UHFFFAOYSA CPIWQHDTPYKJDN 56.03251593263113 121.0284_74.9;150.0272_166.5;167.0312_53.5;167.0711_111.8;179.1396_54.7 5 22 1119 1119_CNP0190811 0.7584238174570292 0.3839239803942147 InChI=1S/C17H26O4/c1-3-4-5-6-14(18)12-15(19)9-7-13-8-10-17(21-2)16(20)11-13/h8,10-11,14,18,20H,3-7,9,12H2,1-2H3 1584.0;708.0;808.0;808.0;808.0;908.0 2 105.0333:[c]1[c]c([C])[c]c([c]1)[O];107.0492:[c]1[c]c([C])[c]c([c]1)[O];121.0284:[c]1[c]c([C])[c]c(c1[O])[O];149.0573:[C]([C]c1[c][c][c]c([c]1)[O])[C]=O;167.0711:[C]([C]c1[c][c]c(c([c]1)[O])[O])[C]=O;179.1396:[C]([C])[C][C][C][C][C]C([C][C][c][c])=O 294.183109312 CNP0294782 C17H26O4 105.0333:[C7H5O]+;107.0492:[C7H5O+H]+H+;121.0284:[C7H6O2-H]+;149.0573:[C9H7O2+H]+H+;167.0711:[C9H8O3+2H]+H+;179.1396:[C12H18O]+H+ UHFFFAOYSA LPRPIMHDDACJHT 54.47013163847219 105.0333_47.6;107.0492_107.0;121.0284_74.9;149.0573_63.0;167.0711_111.8;179.1396_54.7 6 22 1119 1119_CNP0294782 0.590327162641934 0.3839239803942147 InChI=1S/C17H26O4/c1-3-4-5-6-14(18)12-15(19)9-7-13-8-10-16(20)17(11-13)21-2/h8,10-11,14,18,20H,3-7,9,12H2,1-2H3 1584.0;708.0;808.0;808.0;808.0;908.0 2 105.0333:[c]1[c]c([C])[c][c]c1[O];107.0492:[c]1[c]c([C])[c][c]c1[O];121.0284:[c]1[c]c([C])[c]c(c1[O])[O];149.0573:[C]([C]c1[c][c]c([c][c]1)[O])[C]=O;167.0711:[C]([C]c1[c][c]c(c([c]1)[O])[O])[C]=O;179.1396:[C]([C])[C][C][C][C][C]C([C][C][c][c])=O 294.183109312 CNP0314204 C17H26O4 105.0333:[C7H5O]+;107.0492:[C7H5O+H]+H+;121.0284:[C7H6O2-H]+;149.0573:[C9H7O2+H]+H+;167.0711:[C9H8O3+2H]+H+;179.1396:[C12H18O]+H+ UHFFFAOYSA NLDDIKRKFXEWBK 54.47013163847219 105.0333_47.6;107.0492_107.0;121.0284_74.9;149.0573_63.0;167.0711_111.8;179.1396_54.7 6 22 1119 1119_CNP0314204 0.5954739973765198 0.3832942662380285 InChI=1S/C17H26O4/c1-10-4-5-13-14(8-10)16(20)9-11(2)17(13)15(19)6-7-21-12(3)18/h9-10,13-14,16-17,20H,4-8H2,1-3H3 348.0;1244.0;1520.0;1244.0;796.0 2 107.0492:C1([C])=[C][C]([C][C][C]1)[O];119.0858:[C]1[C][C]([C])[C][C]([C]1)[C][C];149.0573:C1([C])=[C][C]([C][C][C]1C([C])=O)[O];167.0711:[C]([C]C([C]C([C])=[C])=O)OC([C])=O;179.1396:[C]1[C][C]([C])[C][C]2[C]1[C]C([C])=[C][C]2[O] 294.183109312 CNP0433074 C17H26O4 107.0492:[C7H9O-2H]+;119.0858:[C9H13-2H]+;149.0573:[C9H11O2-2H]+;167.0711:[C9H12O3-H]+;179.1396:[C12H19O]+ UHFFFAOYSA QFIGERUCAGJGAS 54.38078943862614 107.0492_107.0;119.0858_55.9;149.0573_63.0;167.0711_111.8;179.1396_54.7 5 22 1119 1119_CNP0433074 0.7763289719150123 0.3719132436787216 InChI=1S/C17H26O4/c1-7-17(6,20)9-8-13-11(2)14(19)10-15(16(13,4)5)21-12(3)18/h7,13,15,20H,1-2,8-10H2,3-6H3 796.0;1244.0;1156.0;1244.0;1244.0;1044.0 2 107.0492:C(=[C])([C][C]([C])[C])[C]=O;119.0858:[C](=[C])[C]([C])[C][C][C][C]=[C];123.0118:[C](=[C])C([C][C]O[C]=O)=O;149.0573:[C](=[C])[C]([C][C][C]C(=[C])[C]=O)[O];167.0711:C(=[C])([C][C])C([C][C]OC([C])=O)=O;179.1396:[C](=[C])C([C])([C][C][C]([C]=[C])[C]([C])[C])[O] 294.183109312 CNP0399974 C17H26O4 107.0492:[C7H9O-2H]+;119.0858:[C9H12-H]+;123.0118:[C6H5O3-2H]+;149.0573:[C9H11O2-2H]+;167.0711:[C9H11O3]+;179.1396:[C12H20O-H]+ UHFFFAOYSA FRZLPCRBQQALBI 52.76607968189428 107.0492_107.0;119.0858_55.9;123.0118_67.8;149.0573_63.0;167.0711_111.8;179.1396_54.7 6 22 1119 1119_CNP0399974 0.7086304435143732 0.3588635130996938 InChI=1S/C17H26O4/c1-12(2)15-7-9-17(4,20)8-5-6-14(11-18)10-16(15)21-13(3)19/h6-7,9,11-12,15-16,20H,5,8,10H2,1-4H3 1044.0;1520.0;1156.0;1244.0;1244.0;796.0 2 91.0538:[C][C][C][C]([C])[C]=[C];107.0492:[C]([C][C][C][C])=[C][C]=O;123.0118:C(=[C])([C][C]O[C]=O)[C]=O;149.0573:[C]([C][C][C]([C]=[C])[O])=C([C])[C]=O;167.0711:[C]([C][C])=C([C][C]OC([C])=O)[C]=O;179.1396:[C]([C][C]C([C])([C]=[C][C][C]([C])[C])[O])=[C] 294.183109312 CNP0250923 C17H26O4 91.0538:[C7H9-2H]+;107.0492:[C7H8O-H]+;123.0118:[C6H5O3-2H]+;149.0573:[C9H11O2-2H]+;167.0711:[C9H12O3-H]+;179.1396:[C12H19O]+ UHFFFAOYSA LJPDGWZMSFNUPH 50.9146179895135 91.0538_48.8;107.0492_107.0;123.0118_67.8;149.0573_63.0;167.0711_111.8;179.1396_54.7 6 22 1119 1119_CNP0250923 0.673104417675564 0.3576713614551572 InChI=1S/C17H26O4/c1-5-20-15-12-10(18)9-11-16(2,3)7-6-8-17(11,4)13(12)14(19)21-15/h10-11,15,18H,5-9H2,1-4H3 1144.0;1492.0;1256.0;1256.0;1156.0 2 107.0492:[C]1([C][C][C]([C])[C]=[C]1)[O];123.0118:[C]([C])(C1=[C]C(=O)O[C]1)[O];150.0272:[C]([C])O[C]1C([C][C])=[C]C(=O)O1;167.0711:[C]1([C][C][C]([C])C2=C1[C]OC2=O)[O];179.1396:[C]1[C][C]C2([C])[C]([C][C]([C]=[C]2)[O])[C]1[C] 294.18310931199994 CNP0237037 C17H26O4 107.0492:[C7H8O-H]+;123.0118:[C6H5O3-2H]+;150.0272:[C8H8O3-2H]+;167.0711:[C9H9O3+H]+H+;179.1396:[C12H17O+H]+H+ UHFFFAOYSA WWHZNPIYQAOPQX 50.74547862774648 107.0492_107.0;123.0118_67.8;150.0272_166.5;167.0711_111.8;179.1396_54.7 5 22 1119 1119_CNP0237037 0.6851469386611212 0.3576713614551572 InChI=1S/C17H26O4/c1-5-20-15-13-12(14(19)21-15)10(18)9-11-16(2,3)7-6-8-17(11,13)4/h10-11,15,18H,5-9H2,1-4H3 1144.0;1492.0;1256.0;1256.0;1156.0 2 107.0492:[C]1([C][C][C]([C])[C]=[C]1)[O];123.0118:[C]([C])(C1=[C][C]OC1=O)[O];150.0272:[C]([C])O[C]1[C]=C([C][C])C(=O)O1;167.0711:[C]1([C][C][C]([C])C2=C1C(=O)O[C]2)[O];179.1396:[C]1[C][C]C2([C])[C]([C][C]([C]=[C]2)[O])[C]1[C] 294.183109312 CNP0399928 C17H26O4 107.0492:[C7H8O-H]+;123.0118:[C6H5O3-2H]+;150.0272:[C8H8O3-2H]+;167.0711:[C9H9O3+H]+H+;179.1396:[C12H17O+H]+H+ UHFFFAOYSA XUUGSOPITUNJLM 50.74547862774648 107.0492_107.0;123.0118_67.8;150.0272_166.5;167.0711_111.8;179.1396_54.7 5 22 1119 1119_CNP0399928 0.6750679033651574 0.3483446668355105 InChI=1S/C17H26O4/c1-7-17(6,20)9-8-13-11(2)14(19)10-15(16(13,4)5)21-12(3)18/h7,15,20H,1,8-10H2,2-6H3 796.0;1520.0;1244.0;1156.0;1244.0;1044.0 2 91.0538:[C](=[C])[C]([C])[C][C][C];107.0492:C([C])(=[C][C]([C])[C])[C]=O;119.0858:[C](=[C])[C]([C])[C][C][C]=[C][C];149.0573:[C](=[C])C([C])([C][C][C]=[C][C]=O)[O];167.0711:C([C])(=[C][C])C([C][C]OC([C])=O)=O;179.1396:[C](=[C])C([C])([C][C]C(=[C][C])[C]([C])[C])[O] 294.183109312 CNP0231594 C17H26O4 91.0538:[C7H9-2H]+;107.0492:[C7H9O-2H]+;119.0858:[C9H12-H]+;149.0573:[C9H11O2-2H]+;167.0711:[C9H11O3]+;179.1396:[C12H20O-H]+ UHFFFAOYSA HHZNVUJWWSMQHR 49.422231553775376 91.0538_48.8;107.0492_107.0;119.0858_55.9;149.0573_63.0;167.0711_111.8;179.1396_54.7 6 22 1119 1119_CNP0231594 0.7449852426763829 0.3448575441297072 InChI=1S/C17H26O4/c1-10(2)14-5-6-17(9-18)8-13(20)7-11(3)15(17)16(14)21-12(4)19/h7,10,14-16,18H,5-6,8-9H2,1-4H3 1420.0;1144.0;1044.0;1244.0;1244.0;1056.0 2 105.0333:C1([C])=[C]C([C][C][C]1)=O;107.0492:C1([C])=[C]C([C][C][C]1)=O;121.0284:[C]1=[C]C([C][C]([C][O])[C]1)=O;149.0573:[C]([C])C1([C]C([C]=[C][C]1)=O)[C][O];167.0711:C1([C])=[C]C([C][C]([C][O])[C]1[C][O])=O;179.1396:[C]1[C][C]([C]([C])[C])[C][C]([C][C])[C]1[C][O] 294.183109312 CNP0293067 C17H26O4 105.0333:[C7H6O-H]+;107.0492:[C7H6O]+H+;121.0284:[C7H7O2-2H]+;149.0573:[C9H11O2-2H]+;167.0711:[C9H11O3]+;179.1396:[C12H20O-H]+ UHFFFAOYSA OAASJLOTHOKQQN 48.927487691645226 105.0333_47.6;107.0492_107.0;121.0284_74.9;149.0573_63.0;167.0711_111.8;179.1396_54.7 6 22 1119 1119_CNP0293067 0.7617703733049646 0.3439623375829477 InChI=1S/C17H26O4/c1-10(12(3)20)17-11(2)14-5-4-13(9-19)8-15(14)16(21-17)6-7-18/h4-5,8,10-12,16-20H,6-7,9H2,1-3H3 2032.0;1256.0;796.0;696.0;1256.0;1056.0;1684.0 2 91.0538:[c]1[c]c([c][c][c]1)[C];105.0333:[c]1[c]c([c][c][c]1)[C][O];107.0492:[c]1[c]c([c][c][c]1)[C][O];119.0858:[c]1[c]c([c][c]c1[C][C])[C];149.0573:[c]1[c]c([c]c([c]1)[C]([C])[O])[C][O];167.0711:[c][c]c([c][c][C]([C][C][O])[O])[C][O];179.1396:[c]([c])c([C]([C])[C][C]([C])[C]([C])[O])[c][c] 294.183109312 CNP0086506 C17H26O4 91.0538:[C7H4+2H]+H+;105.0333:[C7H6O-H]+;107.0492:[C7H6O]+H+;119.0858:[C9H8+2H]+H+;149.0573:[C9H9O2]+;167.0711:[C9H12O3-H]+;179.1396:[C12H17O+H]+H+ UHFFFAOYSA OCSKCIHWVRRVNE 48.800478124814994 91.0538_48.8;105.0333_47.6;107.0492_107.0;119.0858_55.9;149.0573_63.0;167.0711_111.8;179.1396_54.7 7 22 1119 1119_CNP0086506 0.5024066389588198 0.3404959069245308 InChI=1S/C17H26O4/c1-10(2)14-8-16(20)11(3)6-7-15(19)12(4)17(9-14)21-13(5)18/h14-17,19-20H,1,3-4,6-9H2,2,5H3 1056.0;1056.0;1244.0;1156.0;1244.0;1044.0 2 91.0538:[C]([C][C]=[C])[C][C]=[C];107.0492:[C](=[C])[C][C][C]([C]=[C])[O];119.0858:C(=[C])([C])[C][C][C]C(=[C])[C];149.0573:[C](=[C])[C][C][C]([C]=[C])OC([C])=O;167.0711:[C]([C][C]=[C])[C](C(=[C])[C]O[C]=O)[O];179.1396:[C]([C])[C](C(=[C])[C][C][C]([C])C(=[C])[C])[O] 294.183109312 CNP0144655 C17H26O4 91.0538:[C7H7]+;107.0492:[C7H9O-2H]+;119.0858:[C9H12-H]+;149.0573:[C9H11O2-2H]+;167.0711:[C9H11O3]+;179.1396:[C12H19O]+ UHFFFAOYSA HWDAANHXRQWFPQ 48.3086699963263 91.0538_48.8;107.0492_107.0;119.0858_55.9;149.0573_63.0;167.0711_111.8;179.1396_54.7 6 22 1119 1119_CNP0144655 0.7144155861994711 0.3385377742691955 InChI=1S/C17H26O4/c1-11-6-5-7-12(2)16(19)9-15(17(20)8-11)13(3)10-21-14(4)18/h6,12-13,15H,5,7-10H2,1-4H3 1044.0;1244.0;1244.0;1244.0;1244.0 2 107.0492:[C]([C][C][C]([C])[C]=O)=[C];149.0573:[C]([C][C][C]([C])[C]=O)=[C][C][C]=O;167.0312:[C]([C]OC([C])=O)[C]([C][C]=O)[C]=O;167.0711:[C]([C])([C]OC([C])=O)[C][C]C([C])=O;179.1396:[C]([C][C][C][C])=C([C])[C]C([C][C][C])=O 294.183109312 CNP0234168 C17H26O4 107.0492:[C7H9O-2H]+;149.0573:[C9H11O2-2H]+;167.0312:[C8H9O4-2H]+;167.0711:[C9H13O3-2H]+;179.1396:[C12H19O]+ UHFFFAOYSA NROLLRKCRCVSPY 48.03085524927096 107.0492_107.0;149.0573_63.0;167.0312_53.5;167.0711_111.8;179.1396_54.7 5 22 1119 1119_CNP0234168 0.708689699603154 0.3356325337743273 InChI=1S/C17H26O4/c1-10-8-12(19)9-17(5)7-6-13(16(3,4)20)15(14(10)17)21-11(2)18/h8,13-15,20H,6-7,9H2,1-5H3 908.0;1244.0;1044.0;1539.0;1256.0;1392.0 2 105.0333:[C]1=[C]C([C][C]([C])[C]1)=O;107.0492:[C]1=[C]C([C][C]([C])[C]1)=O;119.0858:C1([C])=[C][C][C]C([C])([C])[C]1;149.0573:C1([C])=[C]C([C][C]([C])[C]1[C][O])=O;167.0711:C([C])(=[C]C([C])=O)[C][C]OC([C])=O;179.1396:[C]1[C][C][C][C]2C([C])=[C]C([C]C12[C])=O 294.183109312 CNP0257980 C17H26O4 105.0333:[C7H7O-2H]+;107.0492:[C7H7O]+;119.0858:[C9H12-H]+;149.0573:[C9H11O2-2H]+;167.0711:[C9H11O3]+;179.1396:[C12H16O+2H]+H+ UHFFFAOYSA CZJSYUCQNFGHTH 47.61866731551802 105.0333_47.6;107.0492_107.0;119.0858_55.9;149.0573_63.0;167.0711_111.8;179.1396_54.7 6 22 1119 1119_CNP0257980 0.7627067766515938 0.3312457351335799 InChI=1S/C17H26O4/c1-11-5-6-12-14(2,9-11)7-8-17(20)10-21-16(4,19)13(18)15(12,17)3/h7-8,11-12,19-20H,5-6,9-10H2,1-4H3 1144.0;1244.0;1492.0;1244.0;1056.0 2 119.0858:[C]1[C][C][C]C([C])([C]=[C])[C]1;149.0573:[C]1=[C][C]([C])[C]C([C])([C]=O)[C]1[O];167.0312:[C](=[C])C1([C]OC([C])(C([C]1)=O)[O])[O];167.0711:[C](=[C])C1([C]O[C]([C])C([C]1[C])=O)[O];179.1396:[C]1[C][C][C]C2([C])[C]=[C][C]([C]([C])[C]12)[O] 294.183109312 CNP0133635 C17H26O4 119.0858:[C9H13-2H]+;149.0573:[C9H10O2-H]+;167.0312:[C8H9O4-2H]+;167.0711:[C9H10O3]+H+;179.1396:[C12H17O+H]+H+ UHFFFAOYSA POOMIGIYINVQEN 46.996279781434765 119.0858_55.9;149.0573_63.0;167.0312_53.5;167.0711_111.8;179.1396_54.7 5 22 1119 1119_CNP0133635 0.6647174241835064 0.3308833226455651 InChI=1S/C17H26O4/c1-11-5-4-6-13(9-18)16(20)7-15-14(11)8-17(15,3)10-21-12(2)19/h6,14-16,18,20H,1,4-5,7-10H2,2-3H3 1056.0;1056.0;1244.0;1244.0;1244.0;1244.0 2 91.0538:[C]([C][C]=[C][C])[C]=[C];107.0492:[C]([C][C]=[C][C][O])[C]=[C];119.0858:C(=[C])([C])[C]1[C][C]([C])[C]1[C];149.0573:[C](=[C])[C]1[C]C([C])([C]O[C]=O)[C]1;167.0711:[C]1[C]C([C])([C]O[C]=O)[C]1[C][C][O];179.1396:[C]([C])C(=[C])[C]1[C]C([C])([C])[C]1[C][C][O] 294.183109312 CNP0323972 C17H26O4 91.0538:[C7H7]+;107.0492:[C7H9O-2H]+;119.0858:[C9H13-2H]+;149.0573:[C9H11O2-2H]+;167.0711:[C9H13O3-2H]+;179.1396:[C12H19O]+ UHFFFAOYSA PKCXBKBMBZLMJG 46.94486164415321 91.0538_48.8;107.0492_107.0;119.0858_55.9;149.0573_63.0;167.0711_111.8;179.1396_54.7 6 22 1119 1119_CNP0323972 0.7323825750951787 0.3243159796057503 InChI=1S/C17H26O4/c1-11-9-12-5-7-16(2,20)17(3,14(19)6-8-21-4)15(12)13(18)10-11/h5,7,9,11,13,15,18,20H,6,8,10H2,1-4H3 1144.0;1156.0;1408.0;1056.0;1408.0;1244.0 2 91.0538:[C]1([C])[C]=[C][C][C][C]1;107.0492:[C]1[C]=C([C])[C][C]([C]1)[O];119.0858:[C]=[C]C1=[C][C]([C])[C][C][C]1;149.0573:[C]1=[C][C][C]C([C])([C]=O)C1([C])[O];167.0711:[C](=[C])[C]([C]([C])C([C][C]O[C])=O)[O];179.1396:[C]1=[C]C(=[C][C]([C])[C])[C][C]([C])C1([C])[O] 294.183109312 CNP0331512 C17H26O4 91.0538:[C7H8-H]+;107.0492:[C7H8O-H]+;119.0858:[C9H10]+H+;149.0573:[C9H10O2-H]+;167.0711:[C9H13O3-2H]+;179.1396:[C12H17O+H]+H+ UHFFFAOYSA GOIFPEJPOWNBLP 46.01310416568988 91.0538_48.8;107.0492_107.0;119.0858_55.9;149.0573_63.0;167.0711_111.8;179.1396_54.7 6 22 1119 1119_CNP0331512 0.6279320798403618 0.3206275971799737 InChI=1S/C17H26O4/c1-6-11-13(21-10(5)18)7-12-9(4)16(19)17(20)14(8(2)3)15(11)12/h6,8,12-17,19-20H,4,7H2,1-3,5H3 1056.0;1256.0;1256.0;1056.0;1408.0;1492.0 2 91.0538:[C]([C])=C1[C][C][C][C]1;107.0492:[C]([C])=C1[C]([C][C][C]1)[O];119.0858:[C]([C])=C1[C][C][C]([C]=[C])[C]1;149.0573:[C](=[C])[C]1[C][C]([C][C]1)OC([C])=O;167.0711:C(=[C])([C]([C][C]OC([C])=O)[C])[C][O];179.1396:[C]([C])=C1[C][C][C][C]1[C]([C]([C])[C])[C][O] 294.183109312 CNP0259804 C17H26O4 91.0538:[C7H9-2H]+;107.0492:[C7H9O-2H]+;119.0858:[C9H11]+;149.0573:[C9H10O2-H]+;167.0711:[C9H12O3-H]+;179.1396:[C12H19O]+ UHFFFAOYSA UJMAANFBOJAGJE 45.48980610012287 91.0538_48.8;107.0492_107.0;119.0858_55.9;149.0573_63.0;167.0711_111.8;179.1396_54.7 6 22 1119 1119_CNP0259804 0.7157143946888024 0.3180239043723127 InChI=1S/C17H26O4/c1-9(2)13-7-6-11(4)17(20)14(13)8-10(3)15(16(17)19)21-12(5)18/h8,11,13-16,19-20H,1,6-7H2,2-5H3 1144.0;1592.0;1256.0;1244.0;1056.0 2 119.0858:C(=[C])([C])[C]([C])[C][C]=[C][C];121.0284:C([C])(=[C])[C]([C])OC([C])=O;167.0312:[C]1=[C][C][C]([C]([C]1OC([C])=O)[O])[O];167.0711:C1([C])=[C][C][C]([C][C]1OC([C])=O)[O];179.1396:[C]1[C][C]([C])[C]([C]([C]=[C][C])[C]1[C]=[C])[O] 294.183109312 CNP0254534 C17H26O4 119.0858:[C9H13-2H]+;121.0284:[C7H7O2-2H]+;167.0312:[C8H9O4-2H]+;167.0711:[C9H10O3]+H+;179.1396:[C12H17O+H]+H+ UHFFFAOYSA RXHIKAIVEMAPRU 45.12040096467442 119.0858_55.9;121.0284_74.9;167.0312_53.5;167.0711_111.8;179.1396_54.7 5 22 1119 1119_CNP0254534 0.7386963262536037 0.3169447791323836 InChI=1S/C17H26O4/c1-19-15-12-11-14(13-16(15)20-2)9-7-5-4-6-8-10-17(18)21-3/h11-13H,4-10H2,1-3H3 1572.0;1772.0;708.0;808.0;1772.0;808.0;808.0 2 91.0538:[C]([C])[C]c([c][c])[c];105.0333:[c]1[c][c][c]c([c]1)O[C];107.0492:[c]1[c][c][c]c([c]1)O[C];119.0858:[C]([C][C])[C][C]c([c][c])[c];121.0284:[c]1[c][c][c]c(c1[O])O[C];149.0573:[C]([C])c1[c][c]c(c([c]1)O[C])[O];179.1396:[C]([C][C][C])[C][C]c([c][c])[c][c]O[C] 294.183109312 CNP0120347 C17H26O4 91.0538:[C7H9-2H]+;105.0333:[C7H5O]+;107.0492:[C7H5O+H]+H+;119.0858:[C9H13-2H]+;121.0284:[C7H6O2-H]+;149.0573:[C9H10O2-H]+;179.1396:[C12H18O]+H+ UHFFFAOYSA CUIKGUWVUPNWNR 44.9672974940004 91.0538_48.8;105.0333_47.6;107.0492_107.0;119.0858_55.9;121.0284_74.9;149.0573_63.0;179.1396_54.7 7 22 1119 1119_CNP0120347 0.5715768212308905 0.3169447791323836 InChI=1S/C17H26O4/c1-19-15-12-9-11-14(17(15)21-3)10-7-5-4-6-8-13-16(18)20-2/h9,11-12H,4-8,10,13H2,1-3H3 1572.0;1772.0;708.0;808.0;1772.0;808.0;808.0 2 91.0538:[C]([C])[C][c][c][c][c];105.0333:[c]1[c][c][c]c([c]1)O[C];107.0492:[c]1[c][c][c]c([c]1)O[C];119.0858:[C]([C][C])[C][C][c][c][c][c];121.0284:[c]1[c][c]c(c([c]1)O[C])[O];149.0573:[C]([C])c1[c][c][c]c(c1O[C])[O];179.1396:[C]([C][C][C])[C][C]c([c][c][c])[c]O[C] 294.183109312 CNP0384840 C17H26O4 91.0538:[C7H9-2H]+;105.0333:[C7H5O]+;107.0492:[C7H5O+H]+H+;119.0858:[C9H13-2H]+;121.0284:[C7H6O2-H]+;149.0573:[C9H10O2-H]+;179.1396:[C12H18O]+H+ UHFFFAOYSA HLCFCLZBEBGAEC 44.9672974940004 91.0538_48.8;105.0333_47.6;107.0492_107.0;119.0858_55.9;121.0284_74.9;149.0573_63.0;179.1396_54.7 7 22 1119 1119_CNP0384840 0.560014310664431 0.3124361578449032 InChI=1S/C17H26O4/c1-10(2)14-5-6-17(9-21-12(4)18)8-13(19)7-11(3)15(17)16(14)20/h7,10,14-16,20H,5-6,8-9H2,1-4H3 1044.0;1244.0;1044.0;1244.0;1044.0 2 105.0333:C1([C])=[C]C([C][C][C]1)=O;107.0492:C1([C])=[C]C([C][C][C]1)=O;149.0573:C1([C])=[C]C([C][C]([C])[C]1[C][O])=O;167.0711:[C]([C])=[C]C([C][C][C]OC([C])=O)=O;179.1396:[C]1[C][C]([C]([C])[C])[C]([C](C([C])=[C])[C]1)[O] 294.183109312 CNP0265066 C17H26O4 105.0333:[C7H7O-2H]+;107.0492:[C7H7O]+;149.0573:[C9H11O2-2H]+;167.0711:[C9H11O3]+;179.1396:[C12H19O]+ UHFFFAOYSA PWOKMCFWNPPAQN 44.327626080964656 105.0333_47.6;107.0492_107.0;149.0573_63.0;167.0711_111.8;179.1396_54.7 5 22 1119 1119_CNP0265066 0.737311143383316 0.3056351062122625 InChI=1S/C17H26O4/c1-9(18)21-8-11-12-5-14(19)17(12,4)13-7-16(2,3)6-10(13)15(11)20/h10,13-15,19-20H,5-8H2,1-4H3 960.0;1256.0;1056.0;796.0 2 107.0492:[C]([C])=C1[C][C]([C]1[C])[O];149.0573:C([C])(=O)O[C][C]=C1[C][C][C]1[C];167.0711:C([C])(=O)O[C][C]=C1[C][C]([C]1[C])[O];179.1396:[C]1[C]C([C])([C])[C][C]1C2([C])[C][C][C]2[O] 294.183109312 CNP0351070 C17H26O4 107.0492:[C7H9O-2H]+;149.0573:[C9H9O2]+;167.0711:[C9H12O3-H]+;179.1396:[C12H19O]+ UHFFFAOYSA CFQNRKSNUXDZAT 43.36271063773133 107.0492_107.0;149.0573_63.0;167.0711_111.8;179.1396_54.7 4 22 1119 1119_CNP0351070 0.7198534227458437 0.301809826475085 InChI=1S/C17H26O4/c1-5-17(11-19)7-6-15(12(2)9-18)8-16(17)13(3)10-21-14(4)20/h5,15-16,18-19H,1-3,6-11H2,4H3 708.0;1244.0;1144.0;1044.0 2 107.0492:[C](=[C])[C]([C][O])[C][C]=[C];149.0573:[C](=[C])[C][C]C(=[C])[C]OC([C])=O;167.0711:[C](=[C])[C]([C][O])[C]C(=[C])[C]O[C]=O;179.1396:[C](=[C])C1([C][C][C][C][C]1C(=[C])[C])[C][O] 294.183109312 CNP0266031 C17H26O4 107.0492:[C7H9O-2H]+;149.0573:[C9H10O2-H]+;167.0711:[C9H11O3]+;179.1396:[C12H18O]+H+ UHFFFAOYSA MUIQRKVTAUZTQR 42.81998993915947 107.0492_107.0;149.0573_63.0;167.0711_111.8;179.1396_54.7 4 22 1119 1119_CNP0266031 0.6823088208873593 0.2994899049932151 InChI=1S/C17H26O4/c1-9-12(21-10(2)18)6-11-7-16(5)13(19)8-15(3,4)14(16)17(9,11)20/h11-14,19-20H,1,6-8H2,2-5H3 1056.0;1256.0;1156.0;796.0 2 107.0492:C1(=[C])[C][C][C]([C])[C]1[O];149.0573:C1(=[C])[C]([C][C]([C])[C]1)OC([C])=O;167.0711:C1(=[C])[C]([C][C]([C])[C]1[O])OC([C])=O;179.1396:[C]1([C])[C]C2([C])[C][C]C([C])([C])[C]2[C]1[O] 294.183109312 CNP0246932 C17H26O4 107.0492:[C7H9O-2H]+;149.0573:[C9H10O2-H]+;167.0711:[C9H12O3-H]+;179.1396:[C12H18O]+H+ UHFFFAOYSA ZLTHPPQICFRHNH 42.49084553828453 107.0492_107.0;149.0573_63.0;167.0711_111.8;179.1396_54.7 4 22 1119 1119_CNP0246932 0.6941086844994655 0.2976980639279 InChI=1S/C17H26O4/c1-11-5-6-15(3)14(7-11)20-10-17(21-12(2)18)9-13(19)8-16(15,17)4/h7,13-14,19H,5-6,8-10H2,1-4H3 1156.0;1256.0;1256.0;1268.0;1068.0 2 91.0538:[C]1[C][C]=[C][C][C]1[C];107.0492:[C]1[C][C]=[C][C]([C]1[C])[O];149.0573:C([C])(=O)OC1([C][C][C][C]1[C])[C];167.0711:C([C])(=O)OC1([C][C][C][C]1[C])[C][O];179.1396:[C]1[C]C([C])=[C][C]2C1([C])[C]([C])[C][C]O2 294.183109312 CNP0310683 C17H26O4 91.0538:[C7H9-2H]+;107.0492:[C7H9O-2H]+;149.0573:[C9H11O2-2H]+;167.0711:[C9H11O3]+;179.1396:[C12H17O+H]+H+ UHFFFAOYSA JOSWSHMILLNSHR 42.23662380771508 91.0538_48.8;107.0492_107.0;149.0573_63.0;167.0711_111.8;179.1396_54.7 5 22 1119 1119_CNP0310683 0.6694753153846521 0.2971934116265946 InChI=1S/C17H26O4/c1-13-14(10-12-16(13)19)9-11-15(18)7-5-3-4-6-8-17(20)21-2/h9-15,18H,3-8H2,1-2H3 1044.0;1244.0;796.0;696.0;1244.0;796.0 2 91.0538:[C]=[C][C]([C]=[C])[C][C];105.0333:[C]=[C][C]1[C]=[C]C([C]1)=O;107.0492:[C]=[C][C]1[C]=[C]C([C]1)=O;121.0284:[C](=[C][C][C]=[C][C]=O)[C][O];149.0573:[C](=[C][C]1[C]=[C]C([C]1)=O)[C]([C])[O];179.1396:[C][C][C][C][C]([C]=[C][C]([C]=[C])[C][C])[O] 294.183109312 CNP0282970 C17H26O4 91.0538:[C7H9-2H]+;105.0333:[C7H6O-H]+;107.0492:[C7H6O]+H+;121.0284:[C7H7O2-2H]+;149.0573:[C9H10O2-H]+;179.1396:[C12H19O]+ UHFFFAOYSA PYSYKQGONWWFCR 42.16502505721363 91.0538_48.8;105.0333_47.6;107.0492_107.0;121.0284_74.9;149.0573_63.0;179.1396_54.7 6 22 1119 1119_CNP0282970 0.6308541532180494 0.2823631472888518 InChI=1S/C17H26O4/c1-10(2)14-8-15(19)11(3)6-7-17(21-13(5)18)12(4)16(20)9-14/h14-17,19-20H,1,3-4,6-9H2,2,5H3 1056.0;1256.0;1244.0;1156.0;1044.0 2 91.0538:C(=[C])([C])[C]([C])[C][C];107.0492:[C](=[C])[C][C][C]([C]=[C])[O];119.0858:C(=[C])([C])[C][C][C]C(=[C])[C];167.0711:[C]([C]C(=[C])[C][O])[C]([C]=[C])O[C]=O;179.1396:[C]([C])[C]C(=[C])[C]([C][C]([C])C(=[C])[C])[O] 294.183109312 CNP0225552 C17H26O4 91.0538:[C7H9-2H]+;107.0492:[C7H9O-2H]+;119.0858:[C9H12-H]+;167.0711:[C9H11O3]+;179.1396:[C12H19O]+ UHFFFAOYSA ANADBJSRPFTQQE 40.06094588539237 91.0538_48.8;107.0492_107.0;119.0858_55.9;167.0711_111.8;179.1396_54.7 5 22 1119 1119_CNP0225552 0.6800751192193959 0.2823631472888518 InChI=1S/C17H26O4/c1-10(2)13-8-14(19)11(3)6-7-15-17(5,21-15)16(9-13)20-12(4)18/h13-16,19H,1,3,6-9H2,2,4-5H3 1056.0;1256.0;1244.0;1156.0;1044.0 2 91.0538:C(=[C])([C])[C]([C][C])[C];107.0492:[C](=[C])[C][C][C]([C]=[C])[O];119.0858:C(=[C])([C])[C][C][C]C(=[C])[C];167.0711:[C]([C][C]=[C])[C]1C([C])([C]O[C]=O)O1;179.1396:[C]([C])[C]1C([C])([C][C][C]([C])C(=[C])[C])O1 294.183109312 CNP0314980 C17H26O4 91.0538:[C7H9-2H]+;107.0492:[C7H9O-2H]+;119.0858:[C9H12-H]+;167.0711:[C9H11O3]+;179.1396:[C12H19O]+ UHFFFAOYSA MRQOXTXISWYVBH 40.06094588539237 91.0538_48.8;107.0492_107.0;119.0858_55.9;167.0711_111.8;179.1396_54.7 5 22 1119 1119_CNP0314980 0.6286116010091929 0.2822386104308806 InChI=1S/C17H26O4/c1-10(2)12-6-7-16(4)13(8-12)17(5,20)15(9-14(16)19)21-11(3)18/h6,10,13,15,20H,7-9H2,1-5H3 696.0;1244.0;1856.0;1244.0;1256.0 2 91.0538:[C]1[C]=[C][C][C][C]1[C];107.0492:[C]([C])C([C])([C][C])[C]=O;119.0858:[C]1[C]=C([C][C][C]1[C])[C][C];167.0711:C1([C][C](C([C])([C]C1([C])[C])[O])[O])=O;179.1396:[C]1[C]=C([C][C]C1([C])C([C])=O)[C]([C])[C] 294.183109312 CNP0075234 C17H26O4 91.0538:[C7H9-2H]+;107.0492:[C7H9O-2H]+;119.0858:[C9H13-2H]+;167.0711:[C9H13O3-2H]+;179.1396:[C12H18O]+H+ UHFFFAOYSA VFNVULFGDFVUDV 40.043276921238125 91.0538_48.8;107.0492_107.0;119.0858_55.9;167.0711_111.8;179.1396_54.7 5 22 1119 1119_CNP0075234 0.7077619312380964 0.2751503681331982 InChI=1S/C17H26O4/c1-6-15-14(8-20-11(5)18)16-13(10(4)21-15)7-12(9(2)3)17(16)19/h6,9-10,12-13,15,17,19H,1,7-8H2,2-5H3 1068.0;1915.0;1244.0;1044.0 2 107.0492:[C](=[C])[C][C][C]O[C][C];149.0573:[C](=[C])[C]1[C]=C([C][C]([C])O1)[C][O];167.0711:C([C])(=O)O[C][C]=C1[C][C][C][C]1[O];179.1396:[C]([C])([C])[C]1[C][C]([C][C])C(=[C][C])[C]1[O] 294.183109312 CNP0197689 C17H26O4 107.0492:[C7H9O-2H]+;149.0573:[C9H11O2-2H]+;167.0711:[C9H11O3]+;179.1396:[C12H19O]+ UHFFFAOYSA LGRRZBIIUKBQSK 39.03761561650874 107.0492_107.0;149.0573_63.0;167.0711_111.8;179.1396_54.7 4 22 1119 1119_CNP0197689 0.6335257375169391 0.2703488471048118 InChI=1S/C17H26O4/c1-4-12-9-14-16(2,15(18)19)13-8-6-5-7-11(13)10-20-17(14,3)21-12/h10,12-14H,4-9H2,1-3H3,(H,18,19) 1256.0;1156.0;1256.0;1056.0 2 119.0858:[C]1[C][C]C(=[C])[C]([C]1)[C][C];149.0573:[C]1[C][C]C(=[C])[C]([C]1)[C]C(=O)[O];167.0711:[C]1[C][C]C(=[C][O])[C]([C]1)[C]C(=O)[O];179.1396:[C]1[C][C]C2=[C]O[C]([C])[C][C]([C])[C]2[C]1 294.183109312 CNP0086528 C17H26O4 119.0858:[C9H12-H]+;149.0573:[C9H11O2-2H]+;167.0711:[C9H11O3]+;179.1396:[C12H16O+2H]+H+ UHFFFAOYSA CBIDMVNWAPNTBS 38.35638835320377 119.0858_55.9;149.0573_63.0;167.0711_111.8;179.1396_54.7 4 22 1119 1119_CNP0086528 0.5555116566146023 0.26982507131397 InChI=1S/C17H26O4/c1-10-6-12(19)8-17(5)9-15(21-11(2)18)14(7-13(10)17)16(3,4)20/h6,13-15,20H,7-9H2,1-5H3 908.0;1244.0;1044.0;1539.0;1756.0 2 105.0333:[C]1=[C]C([C][C]([C])[C]1)=O;107.0492:[C]1=[C]C([C][C]([C])[C]1)=O;119.0858:C1([C])=[C][C][C]C([C])([C])[C]1;167.0711:C([C])(=O)O[C][C][C]([C])[C]C([C])=O;179.1396:C1([C])=[C]C([C]C2([C])[C][C][C][C][C]12)=O 294.183109312 CNP0196762 C17H26O4 105.0333:[C7H7O-2H]+;107.0492:[C7H7O]+;119.0858:[C9H12-H]+;167.0711:[C9H12O3-H]+;179.1396:[C12H16O+2H]+H+ UHFFFAOYSA KGOSORCULHNMRS 38.282076411952005 105.0333_47.6;107.0492_107.0;119.0858_55.9;167.0711_111.8;179.1396_54.7 5 22 1119 1119_CNP0196762 0.7226101827197023 0.268194856813817 InChI=1S/C17H26O4/c1-13(2)6-5-7-14(3)8-9-17(20)16(10-11-18)12-21-15(4)19/h6,8,10-12,17-18,20H,5,7,9H2,1-4H3 960.0;1160.0;796.0 2 167.0312:[C]([C])[C](C([C]=[C][O])=[C]O[C]=O)[O];167.0711:[C]([C]=[C][C])[C]([C]=[C]OC([C])=O)[O];179.1396:[C]([C][C]C([C])=[C][C][C]([C])[O])=C([C])[C] 294.183109312 CNP0371724 C17H26O4 167.0312:[C8H9O4-2H]+;167.0711:[C9H12O3-H]+;179.1396:[C12H19O]+ UHFFFAOYSA BFSSVMGCHJYNLB 38.05078583632529 167.0312_53.5;167.0711_111.8;179.1396_54.7 3 22 1119 1119_CNP0371724 0.4838249820588198 0.2675026989809649 InChI=1S/C17H26O4/c1-5-21-16(20)11(3)12-8-9-17(4)13(18)7-6-10(2)14(17)15(12)19/h12-15,18-19H,2-3,5-9H2,1,4H3 808.0;1244.0;1056.0;1256.0;1256.0 2 107.0492:[C]1[C]C(=[C])[C][C][C]1[O];119.0858:[C]1[C]C(=[C])[C]C([C])([C])[C]1;121.0284:[C]([C])OC(C(=[C])[C][C])=O;149.0573:[C]([C])OC(C(=[C])[C]([C][C])[C])=O;179.1396:[C]1[C]C(=[C])[C]2[C]([C][C][C]C2([C])[C]1)[O] 294.183109312 CNP0128713 C17H26O4 107.0492:[C7H9O-2H]+;119.0858:[C9H11]+;121.0284:[C7H7O2-2H]+;149.0573:[C9H11O2-2H]+;179.1396:[C12H17O+H]+H+ UHFFFAOYSA FIFQGYSWRXETDB 37.95258429071895 107.0492_107.0;119.0858_55.9;121.0284_74.9;149.0573_63.0;179.1396_54.7 5 22 1119 1119_CNP0128713 0.6560440602339467 0.2645556246940335 InChI=1S/C17H26O4/c1-10-4-5-13-11(2)7-12(20-15(13)6-10)8-17(3)9-14(18)16(19)21-17/h6,11-15,18H,4-5,7-9H2,1-3H3 348.0;1256.0;1256.0 2 119.0858:[C]1[C][C]=[C][C][C]1[C]([C])[C];167.0711:[C][C][C][C]C1([C])[C][C](C(=O)O1)[O];179.1396:[C]1[C]C([C])=[C][C]2[C]1[C]([C])[C][C]([C])O2 294.183109312 CNP0072307 C17H26O4 119.0858:[C9H13-2H]+;167.0711:[C9H13O3-2H]+;179.1396:[C12H19O]+ UHFFFAOYSA BTUXDAQOACITBL 37.534461087806015 119.0858_55.9;167.0711_111.8;179.1396_54.7 3 22 1119 1119_CNP0072307 0.6821872222333849 0.2607864100635356 InChI=1S/C17H26O4/c1-10-9-17(4)11(2)7-14(19)8-13(17)5-6-15(20)16(10)21-12(3)18/h8-9,11,14-16,19-20H,5-7H2,1-4H3 696.0;1244.0;1156.0;1592.0 2 107.0492:[C]1[C][C]([C]=[C][C]1[C])[O];119.0858:[C]1([C])[C][C][C]=C([C])[C]1[C];167.0711:C([C])(=[C][C][C])[C]([C][O])OC([C])=O;179.1396:[C]([C])=[C]C1([C])[C]([C])[C][C]([C]=C1[C])[O] 294.183109312 CNP0436383 C17H26O4 107.0492:[C7H9O-2H]+;119.0858:[C9H12-H]+;167.0711:[C9H13O3-2H]+;179.1396:[C12H18O]+H+ UHFFFAOYSA YXIHIUFDGHGIME 36.99969476014379 107.0492_107.0;119.0858_55.9;167.0711_111.8;179.1396_54.7 4 22 1119 1119_CNP0436383 0.6730598588133843 0.2600202765167059 InChI=1S/C17H26O4/c1-10(9-18)16-15(21-12(3)19)6-5-13-8-14(20)7-11(2)17(13,16)4/h8-11,14-16,20H,5-7H2,1-4H3 708.0;1244.0;1156.0;1592.0 2 107.0492:[C]1[C][C]([C]=[C][C]1[C])[O];119.0858:[C]1([C])[C][C][C]=C([C])[C]1[C];167.0711:[C]([C])([C]=O)[C]([C]OC([C])=O)[C][C];179.1396:[C]1[C]C2=[C][C]([C][C]([C])C2([C])[C][C]1)[O] 294.183109312 CNP0169658 C17H26O4 107.0492:[C7H9O-2H]+;119.0858:[C9H12-H]+;167.0711:[C9H13O3-2H]+;179.1396:[C12H18O]+H+ UHFFFAOYSA UVIZSEOMDKNCPM 36.89099773344175 107.0492_107.0;119.0858_55.9;167.0711_111.8;179.1396_54.7 4 22 1119 1119_CNP0169658 0.7212647487528737 0.2570225036977686 InChI=1S/C17H26O4/c1-9-6-16(20)14(17(4,5)21-11(3)18)7-13-10(2)15(19)8-12(9)13/h9,12,14,16,20H,6-8H2,1-5H3 1191.0;1539.0;1244.0;796.0;1539.0;1244.0 2 91.0538:C1([C])=C([C])[C][C][C]1;105.0333:C1([C])=[C][C]([C]C1=O)[C];107.0492:C1([C])=C([C])[C][C]C1=O;119.0858:[C]([C])[C]1[C][C]C([C])=C1[C];149.0573:[C]([C][C][O])[C]1[C]C(C([C])=[C]1)=O;179.1396:[C]1([C])[C][C]([C][C]C2=C([C])[C][C][C]12)[O] 294.183109312 CNP0196414 C17H26O4 91.0538:[C7H8-H]+;105.0333:[C7H7O-2H]+;107.0492:[C7H8O-H]+;119.0858:[C9H12-H]+;149.0573:[C9H11O2-2H]+;179.1396:[C12H17O+H]+H+ UHFFFAOYSA PSVQRRSHJWNFPZ 36.46568155521791 91.0538_48.8;105.0333_47.6;107.0492_107.0;119.0858_55.9;149.0573_63.0;179.1396_54.7 6 22 1119 1119_CNP0196414 0.6865887943132629 0.2561009783939448 InChI=1S/C17H26O4/c1-10(9-18)15-8-17(4)11(2)5-14(20)6-13(17)7-16(15)21-12(3)19/h6,11,14-16,18,20H,1,5,7-9H2,2-4H3 708.0;1244.0;1156.0;1756.0 2 107.0492:[C]1[C][C]([C]=[C][C]1[C])[O];119.0858:[C]1([C])[C][C][C]=[C]C1([C])[C];167.0711:C(=[C])([C][O])[C][C]([C][C])OC([C])=O;179.1396:[C]1([C])[C][C]([C]=C2[C][C][C][C]C12[C])[O] 294.183109312 CNP0435994 C17H26O4 107.0492:[C7H9O-2H]+;119.0858:[C9H12-H]+;167.0711:[C9H12O3-H]+;179.1396:[C12H18O]+H+ UHFFFAOYSA XZLVCWFYSRUWKU 36.33493795187248 107.0492_107.0;119.0858_55.9;167.0711_111.8;179.1396_54.7 4 22 1119 1119_CNP0435994 0.6856186403328628 0.2555819437866341 InChI=1S/C17H26O4/c1-10-9-20-17(19)6-5-13-8-14(21-12(3)18)7-11(2)16(13,4)15(10)17/h8,10-11,14-15,19H,5-7,9H2,1-4H3 1168.0;1256.0;1244.0;1504.0 2 119.0858:[C]1([C])[C][C][C]=C([C])[C]1[C];149.0573:[C]1[C][C]([C]=[C][C]1[C])OC([C])=O;167.0711:[C]([C][C]=[C][C]([C])OC([C])=O)[C][O];179.1396:[C]1[C]C2=[C][C][C][C]([C])C2([C])[C][C]1[O] 294.183109312 CNP0429491 C17H26O4 119.0858:[C9H13-2H]+;149.0573:[C9H11O2-2H]+;167.0711:[C9H12O3-H]+;179.1396:[C12H17O+H]+H+ UHFFFAOYSA HIAJHMTXQCMYCI 36.26129867735749 119.0858_55.9;149.0573_63.0;167.0711_111.8;179.1396_54.7 4 22 1119 1119_CNP0429491 0.6835925358729977 0.2505571881718096 InChI=1S/C17H26O4/c1-11-6-5-7-13-8-9-14(21-12(2)19)15(17(11,13)4)16(3,20)10-18/h7,10-11,14-15,20H,5-6,8-9H2,1-4H3 708.0;1244.0;1244.0;1156.0 2 91.0538:[C]1[C][C]=[C][C]([C])[C]1;119.0858:[C]1[C][C]=C([C][C])[C]([C])[C]1;167.0711:[C]([C])[C]([C][C]([C])[C]=O)OC([C])=O;179.1396:[C]1[C][C]=C2[C][C][C]([C]C2([C])[C]1[C])[O] 294.183109312 CNP0333708 C17H26O4 91.0538:[C7H9-2H]+;119.0858:[C9H13-2H]+;167.0711:[C9H12O3-H]+;179.1396:[C12H18O]+H+ UHFFFAOYSA ZBNDWJVBOJZWDW 35.54839947395371 91.0538_48.8;119.0858_55.9;167.0711_111.8;179.1396_54.7 4 22 1119 1119_CNP0333708 0.6970932931513796 0.247482094739246 InChI=1S/C17H26O4/c1-9-12(19)8-11-13(21-10(2)18)16(5)7-6-15(3,4)14(16)17(9,11)20/h11-14,19-20H,1,6-8H2,2-5H3 1056.0;1244.0;1056.0 2 167.0312:C1(=[C])[C]([C][C]([C]O[C]=O)[C]1[O])[O];167.0711:C1(=[C])[C][C][C]([C]OC([C])=O)[C]1[O];179.1396:[C]1[C]C([C])([C])[C]2C1([C])[C][C]([C])[C]2[O] 294.183109312 CNP0157601 C17H26O4 167.0312:[C8H9O4-2H]+;167.0711:[C9H10O3]+H+;179.1396:[C12H19O]+ UHFFFAOYSA OKAWXMRAIZTXIT 35.11211324900796 167.0312_53.5;167.0711_111.8;179.1396_54.7 3 22 1119 1119_CNP0157601 0.6616132259269133 0.2438327957121669 InChI=1S/C17H26O4/c1-10(11(2)18)13-5-6-14-12(4-7-16(20)21)15(19)8-9-17(13,14)3/h10,12-14H,4-9H2,1-3H3,(H,20,21) 696.0;1244.0;1044.0 2 107.0492:[C]1[C]C([C][C][C]1[C])=O;167.0711:[C]([C][C]1[C][C][C][C]C1=O)C(=O)[O];179.1396:[C]1[C][C]([C][C])C2([C])[C][C]C([C][C]12)=O 294.183109312 CNP0314460 C17H26O4 107.0492:[C7H9O-2H]+;167.0711:[C9H11O3]+;179.1396:[C12H18O]+H+ UHFFFAOYSA SYFBKTBFRBKIHC 34.59436023397347 107.0492_107.0;167.0711_111.8;179.1396_54.7 3 22 1119 1119_CNP0314460 0.5011362054877789 0.2430879814760772 InChI=1S/C17H26O4/c1-9-12(21-10(2)18)8-11-13(19)16(5)7-6-15(3,4)14(16)17(9,11)20/h11-14,19-20H,1,6-8H2,2-5H3 1056.0;1244.0;1156.0 2 167.0312:C1(=[C])[C]([C][C]([C][O])[C]1[O])O[C]=O;167.0711:C1(=[C])[C]([C][C]([C])[C]1[O])OC([C])=O;179.1396:[C]1[C]C([C])([C])[C]2C1([C])[C][C]([C])[C]2[O] 294.183109312 CNP0238116 C17H26O4 167.0312:[C8H9O4-2H]+;167.0711:[C9H9O3+H]+H+;179.1396:[C12H18O]+H+ UHFFFAOYSA JKUMOPTUUOCFNV 34.48868793539927 167.0312_53.5;167.0711_111.8;179.1396_54.7 3 22 1119 1119_CNP0238116 0.6611882209252802 0.2412231228011077 InChI=1S/C17H26O4/c1-6-15-10(2)7-8-14(18)11(3)9-12(4)16(19)13(5)17(20)21-15/h7-8,10-13,15H,6,9H2,1-5H3 1056.0;1244.0;796.0 2 107.0492:[C](=[C][C])C([C]([C])[C])=O;167.0711:[C]([C])[C]([C]([C])[C]=[C][C]=O)O[C]=O;179.1396:[C](=[C][C]([C])[C][C])C([C]([C])[C][C][C])=O 294.183109312 CNP0428493 C17H26O4 107.0492:[C7H9O-2H]+;167.0711:[C9H12O3-H]+;179.1396:[C12H19O]+ UHFFFAOYSA DTPNKMKKMMVAEN 34.22410665707319 107.0492_107.0;167.0711_111.8;179.1396_54.7 3 22 1119 1119_CNP0428493 0.6756588417949627 0.2384792243582346 InChI=1S/C17H26O4/c1-13(2)11-17(19)20-10-9-14(3)7-6-8-15(4)12-21-16(5)18/h6-9,13H,10-12H2,1-5H3 1203.0;1160.0;1172.0;808.0;1160.0 2 91.0538:[C](=[C][C]=[C][C])[C][C];107.0492:[C](=[C][C])C([C])=[C][C][O];119.0858:[C](=[C][C]=C([C])[C])C([C])=[C];149.0573:[C](=[C][C])C([C])=[C][C]OC([C])=O;179.1396:[C](=[C][C]=C([C])[C]O[C][C])C([C])=[C][C] 294.183109312 CNP0292596 C17H26O4 91.0538:[C7H9-2H]+;107.0492:[C7H9O-2H]+;119.0858:[C9H12-H]+;149.0573:[C9H11O2-2H]+;179.1396:[C12H17O+H]+H+ UHFFFAOYSA LIAIVEVJGWDXOQ 33.83480951227794 91.0538_48.8;107.0492_107.0;119.0858_55.9;149.0573_63.0;179.1396_54.7 5 22 1119 1119_CNP0292596 0.4795871916842693 0.2336419642500813 InChI=1S/C17H26O4/c1-11-7-9-17(3)12(15(20)21)5-4-6-13(17)16(11,2)10-8-14(18)19/h5,11,13H,4,6-10H2,1-3H3,(H,18,19)(H,20,21) 1056.0;1244.0;1144.0;1244.0;1244.0 2 91.0538:[C]=1[C][C][C][C]([C])[C]1;119.0858:[C]=1[C][C][C]C([C])([C][C])[C]1;121.0284:[C]=1[C][C][C][C]C1C(=O)[O];149.0573:[C]=1[C][C][C][C]([C][C])C1C(=O)[O];179.1396:[C]1[C][C]([C])C([C])([C][C][C]=O)[C][C]1[C] 294.183109312 CNP0257040 C17H26O4 91.0538:[C7H9-2H]+;119.0858:[C9H12-H]+;121.0284:[C7H7O2-2H]+;149.0573:[C9H11O2-2H]+;179.1396:[C12H18O]+H+ UHFFFAOYSA FCJKOBAGJCMBSO 33.14851168167592 91.0538_48.8;119.0858_55.9;121.0284_74.9;149.0573_63.0;179.1396_54.7 5 22 1119 1119_CNP0257040 0.5993809706870868 0.2335494958663734 InChI=1S/C17H26O4/c1-10-12-5-6-16(12,4)13-7-15(3,9-18)8-17(13,20)14(10)21-11(2)19/h13-14,18,20H,5-9H2,1-4H3 1156.0;1244.0;1144.0 2 149.0573:[C]1[C]C(=[C][C]OC([C])=O)[C]1[C];167.0711:C([C])(=O)O[C]C1([C][C]([C])[C][C]1)[O];179.1396:[C]1[C]C2=C([C])[C]C([C])([C]([C])C12[C])[O] 294.183109312 CNP0356636 C17H26O4 149.0573:[C9H11O2-2H]+;167.0711:[C9H12O3-H]+;179.1396:[C12H17O+H]+H+ UHFFFAOYSA XEXDYIBIIXCKRI 33.13539250889647 149.0573_63.0;167.0711_111.8;179.1396_54.7 3 22 1119 1119_CNP0356636 0.687780875648067 0.233068165857588 InChI=1S/C17H26O4/c1-10(2)12-8-14-16(4,9-13(12)19)7-6-15(17(14,5)20)21-11(3)18/h14-15,20H,6-9H2,1-5H3 696.0;1408.0;1244.0 2 107.0492:[C]1[C][C][C]([C])[C]C1=O;167.0711:[C]1[C][C](C([C])([C][C]1[C])[O])O[C]=O;179.1396:[C]([C])C1([C])[C]C(C([C][C]1)=C([C])[C])=O 294.183109312 CNP0202552 C17H26O4 107.0492:[C7H8O-H]+;167.0711:[C9H13O3-2H]+;179.1396:[C12H18O]+H+ UHFFFAOYSA GKCUTERFTPOUJM 33.067102664346606 107.0492_107.0;167.0711_111.8;179.1396_54.7 3 22 1119 1119_CNP0202552 0.6935560039527536 0.232084928962928 InChI=1S/C17H26O4/c1-11-8-14(19-4)9-12(2)17(11,3)7-6-13-10-15(20-5)21-16(13)18/h8,10,12,14-15H,6-7,9H2,1-5H3 1308.0;908.0;796.0 2 119.0858:C1([C])=[C][C][C][C]([C])[C]1[C];167.0711:[C]([C]C1=[C][C](O[C])OC1=O)[C][C];179.1396:[C]([C][C])C1([C])[C]=[C][C]([C][C]1[C])O[C] 294.183109312 CNP0429926 C17H26O4 119.0858:[C9H13-2H]+;167.0711:[C9H12O3-H]+;179.1396:[C12H18O]+H+ UHFFFAOYSA IJXOWWJEAKZDNS 32.92760358166638 119.0858_55.9;167.0711_111.8;179.1396_54.7 3 22 1119 1119_CNP0429926 0.6088354213195583 0.2306155812560383 InChI=1S/C17H26O4/c1-10-7-6-8-12-9-13(19)17(15(3,4)21-17)14(16(10,12)5)20-11(2)18/h10,12,14H,6-9H2,1-5H3 1168.0;1244.0;1404.0 2 167.0312:C([C])(C1([C]O[C]=O)C([C])([C])O1)=O;167.0711:C([C])(=O)O[C]1[C]([C])[C][C]C([C]1)=O;179.1396:[C]1[C][C][C]2[C]C([C][C]C2([C])[C]1[C])=O 294.183109312 CNP0270914 C17H26O4 167.0312:[C8H9O4-2H]+;167.0711:[C9H10O3]+H+;179.1396:[C12H17O+H]+H+ UHFFFAOYSA DPWOQVYZNDXRAN 32.71913636652971 167.0312_53.5;167.0711_111.8;179.1396_54.7 3 22 1119 1119_CNP0270914 0.5399320063600763 0.2304849204485679 InChI=1S/C17H26O4/c1-10-12-11(8-13(2,9-18)15(12,4)20)14(3,19)16(5,21)17(10)6-7-17/h8,18-21H,6-7,9H2,1-5H3 1520.0;1508.0;1308.0;1244.0;1408.0 2 91.0538:[C]1[C]C1([C][C])[C][C];105.0333:[C]1=[C][C]([C])C([C])([C]1)[O];107.0492:[C]1=[C][C]([C])C([C])([C]1)[O];149.0573:[C]1=[C]C([C])([C][O])C([C])(C1=[C])[O];167.0711:C1(=[C][C]([C][O])C([C])([C]1)[O])[C]([C])[O] 294.183109312 CNP0111302 C17H26O4 91.0538:[C7H9-2H]+;105.0333:[C7H7O-2H]+;107.0492:[C7H7O]+;149.0573:[C9H11O2-2H]+;167.0711:[C9H12O3-H]+ UHFFFAOYSA YIYOYAZGAGODJR 32.70059855241453 91.0538_48.8;105.0333_47.6;107.0492_107.0;149.0573_63.0;167.0711_111.8 5 22 1119 1119_CNP0111302 0.5005112131924851 0.2282685315248931 InChI=1S/C17H26O4/c1-11-6-7-13-12(16(11,2)10-8-14(18)19)5-4-9-17(13,3)15(20)21/h5,11,13H,4,6-10H2,1-3H3,(H,18,19)(H,20,21) 1256.0;1144.0;1144.0;1244.0;1244.0 2 91.0538:[C]=1[C][C][C]([C])[C][C]1;119.0858:[C]=1[C][C][C]([C])[C]([C][C])[C]1;121.0284:[C]=1[C][C][C]([C][C]1)C(=O)[O];149.0573:[C]=1[C][C][C]([C]([C][C])[C]1)C(=O)[O];179.1396:[C]1[C][C]([C])C([C])([C][C][C]=O)C(=[C])[C]1 294.183109312 CNP0106303 C17H26O4 91.0538:[C7H8-H]+;119.0858:[C9H12-H]+;121.0284:[C7H7O2-2H]+;149.0573:[C9H11O2-2H]+;179.1396:[C12H16O+2H]+H+ UHFFFAOYSA GRZHBUGUDUJHNM 32.38614308049884 91.0538_48.8;119.0858_55.9;121.0284_74.9;149.0573_63.0;179.1396_54.7 5 22 1119 1119_CNP0106303 0.5804268972299396 0.2199798361924218 InChI=1S/C17H26O4/c1-4-21-9-15-12(5-6-18)11(2)16(20)14-8-17(3,10-19)7-13(14)15/h18-20H,4-10H2,1-3H3 1684.0;1772.0;1572.0;1044.0;1772.0 2 91.0538:[c]1[C]C([C])([C][c]1)[C];105.0333:[c]1[C][C]([C])[C]c1[c][O];107.0492:[c]1[C][C]([C])[C]c1[c][O];149.0573:[C]([C]c1c([C])c([c][c][c]1)[O])[O];167.0711:[C]([C]c(c([C])[c][O])[c][C]O[C])[O] 294.183109312 CNP0338342 C17H26O4 91.0538:[C7H8-H]+;105.0333:[C7H7O-2H]+;107.0492:[C7H7O]+;149.0573:[C9H9O2]+;167.0711:[C9H13O3-2H]+ UHFFFAOYSA FNLFOCHVNXNXED 31.210164634434296 91.0538_48.8;105.0333_47.6;107.0492_107.0;149.0573_63.0;167.0711_111.8 5 22 1119 1119_CNP0338342 0.4194831461011196 0.2125086048289209 InChI=1S/C17H26O4/c1-8(2)10-5-6-17(4)9(3)13-11(7-12(18)19)21-16(20)15(17)14(10)13/h8,10-11,13-16,20H,3,5-7H2,1-2,4H3,(H,18,19) 1504.0;1244.0;1504.0 2 149.0573:C1(=[C])[C]2[C]O[C]([C]([C]2)[C]1[C])[O];167.0711:C(=[C])([C][C]([C]C(=O)[O])[O])[C]([C])[C];179.1396:[C]([C][C][C]([C])[C])C([C])([C]=[C])[C][C][O] 294.183109312 CNP0087310 C17H26O4 149.0573:[C9H11O2-2H]+;167.0711:[C9H12O3-H]+;179.1396:[C12H20O-H]+ UHFFFAOYSA PBMBHKUNIJQHFJ 30.15016584130471 149.0573_63.0;167.0711_111.8;179.1396_54.7 3 22 1119 1119_CNP0087310 0.581099168624309 0.2114212261308947 InChI=1S/C17H26O4/c1-12(18)21-14(2,3)13-6-7-16(5)17(10-13)15(4,11-20-16)8-9-19-17/h8-9,13H,6-7,10-11H2,1-5H3 1168.0;1604.0;1244.0;1244.0 2 107.0492:[C]1=[C]C([C])([C])[C]([C])O1;121.0284:[C]1=[C][C]2[C]O[C]([C])[C]2O1;149.0573:[C]1=[C][C]2[C]OC([C])([C])C2([C])O1;179.1396:[C]1[C][C][C][C]2C([C])([C]=[C])[C]OC12[C] 294.183109312 CNP0252938 C17H26O4 107.0492:[C7H9O-2H]+;121.0284:[C7H7O2-2H]+;149.0573:[C9H11O2-2H]+;179.1396:[C12H17O+H]+H+ UHFFFAOYSA UYIUHPRTRWNSIK 29.995891391551563 107.0492_107.0;121.0284_74.9;149.0573_63.0;179.1396_54.7 4 22 1119 1119_CNP0252938 0.5352303528834489 0.2100179877072442 InChI=1S/C17H26O4/c1-9(2)12-7-14-13(8-16(19)17(14,5)20)10(3)6-15(12)21-11(4)18/h6,12-16,18-20H,1,4,7-8H2,2-3,5H3 1156.0;1156.0;1256.0;1244.0 2 107.0492:C(=[C])([C])[C][C]O[C]=[C];119.0858:C(=[C])([C])[C]([C])[C][C]=[C][C];149.0573:[C](=[C])[C][C]([C]=[C][C])OC(=[C])[O];179.1396:C(=[C])([C])[C]1[C][C][C]([C])C([C])=[C][C]1[O] 294.183109312 CNP0425778 C17H26O4 107.0492:[C7H8O-H]+;119.0858:[C9H13-2H]+;149.0573:[C9H11O2-2H]+;179.1396:[C12H17O+H]+H+ UHFFFAOYSA QQYCGXDOCUXJKE 29.79680358886227 107.0492_107.0;119.0858_55.9;149.0573_63.0;179.1396_54.7 4 22 1119 1119_CNP0425778 0.528999206980063 0.2050486233901901 InChI=1S/C17H26O4/c1-8-6-7-10-12(16(10,3)4)13-11(8)14(21-9(2)18)15(19)17(13,5)20/h10-15,19-20H,1,6-7H2,2-5H3 1144.0;1492.0;1256.0 2 119.0858:[C](=[C])[C][C][C]1[C]C1([C])[C];167.0711:C(=[C])([C])[C]1[C]C([C])([C]([C]1[O])[O])[O];179.1396:[C]1[C]C(=[C])[C][C]([C]2[C]1[C]2[C])[C]([C])[O] 294.183109312 CNP0183750 C17H26O4 119.0858:[C9H12-H]+;167.0711:[C9H13O3-2H]+;179.1396:[C12H17O+H]+H+ UHFFFAOYSA UNEQMTVAPUJKHA 29.091763158119903 119.0858_55.9;167.0711_111.8;179.1396_54.7 3 22 1119 1119_CNP0183750 0.6218494192162858 0.2008595197363717 InChI=1S/C18H22N4/c19-11-13-6-7-16-17(10-13)21-18(20-16)14-8-9-22(12-14)15-4-2-1-3-5-15/h6-7,10,14-15H,1-5,8-9,12H2,(H,20,21) 1922.0;1572.0;1772.0;1743.0 2 105.0333:[c]([c])c1c([c])n[c]n1;107.0492:[c]([c])c1c([c])n[c]n1;167.0711:[c]1[c]c([c]c2c1nc([C]([C])[C])n2)[C];179.1396:[C]([C])[C]([C][C])N1[C][C][C]([C]1)c([n])[n] 294.184446704 CNP0015970 C18H22N4 105.0333:[C6H4N2]+H+;107.0492:[C6H4N2+2H]+H+;167.0711:[C11H9N2-2H]+;179.1396:[C10H17N3]+ UHFFFAOYSA NHVJQBZVOKEAQE 28.497424072459268 105.0333_47.6;107.0492_107.0;167.0711_111.8;179.1396_54.7 4 22 1119 1119_CNP0015970 0.39613516290211404 0.2007620310348374 InChI=1S/C17H26O4/c1-11-9-12-5-6-15(2,19)16(3)14(12)13(10-11)21-17(16,20-4)7-8-18/h5-6,9,11,13-14,18-19H,7-8,10H2,1-4H3 1604.0;1492.0;1492.0;1404.0;1868.0 2 91.0538:[C]=[C]C(=[C][C][C])[C];107.0492:[C](=[C]C(=[C])[C])[C]([C])[O];119.0858:[C]=[C]C(=[C])[C][C][C][C][C];149.0573:[C]1=[C][C][C]([C][O])[C]([C])C1([C])[O];179.1396:[C]1=[C]C(=[C][C][C])[C]([C])[C]([C])C1([C])[O] 294.183109312 CNP0284901 C17H26O4 91.0538:[C7H8-H]+;107.0492:[C7H8O-H]+;119.0858:[C9H11]+;149.0573:[C9H11O2-2H]+;179.1396:[C12H16O+2H]+H+ UHFFFAOYSA BKKVQYQKBXOJNU 28.48359263009824 91.0538_48.8;107.0492_107.0;119.0858_55.9;149.0573_63.0;179.1396_54.7 5 22 1119 1119_CNP0284901 0.5375660298657737 0.1992957504594783 InChI=1S/C17H26O4/c1-3-8-16(20)12(4-2)10-15(19)11-14(18)9-6-5-7-13(14)17(15,16)21/h4-5,7,12-13,18-21H,2-3,6,8-11H2,1H3 1156.0;1156.0;796.0 2 91.0538:[C]1[C]=[C][C][C]([C]1)[C];149.0573:[C]1[C]=[C][C]2[C]([C]1)[C][C]([C]2[O])[O];167.0711:[C]1[C]=[C][C]2C([C]1)([C][C]([C]2[O])[O])[O] 294.183109312 CNP0408810 C17H26O4 91.0538:[C7H8-H]+;149.0573:[C9H10O2-H]+;167.0711:[C9H12O3-H]+ UHFFFAOYSA XLQFWTFMZMCGBS 28.275560571572647 91.0538_48.8;149.0573_63.0;167.0711_111.8 3 22 1119 1119_CNP0408810 0.5181410422854686 0.1981390744157436 InChI=1S/C17H26O4/c1-7-17(6,20)11-16(21-14(5)18)10-13(4)9-15(19)8-12(2)3/h7-8,10,16,20H,1,9,11H2,2-6H3 1160.0;1291.0;796.0 2 107.0492:[C]([C])=[C]C([C][C][C])=O;119.0858:C([C])([C])=[C][C][C]C([C])=[C];167.0711:C([C])([C][C]=O)=[C][C]([C])OC([C])=O 294.183109312 CNP0110250 C17H26O4 107.0492:[C7H9O-2H]+;119.0858:[C9H13-2H]+;167.0711:[C9H12O3-H]+ UHFFFAOYSA AXXJTACQKRRZET 28.11145439539527 107.0492_107.0;119.0858_55.9;167.0711_111.8 3 22 1119 1119_CNP0110250 0.5450795194967499 0.195145982541983 InChI=1S/C17H26O4/c1-12(11-18)6-5-9-17(4,21-14(3)19)15-8-7-13(2)16(20)10-15/h6-7,15,18H,5,8-11H2,1-4H3 1072.0;1291.0;1244.0 2 91.0538:[C]1[C]=C([C])[C][C][C]1;167.0711:[C]([C])C([C])([C][C][C]=O)OC([C])=O;179.1396:[C][C][C][C]([C])[C]1[C][C]=C([C])C([C]1)=O 294.183109312 CNP0291649 C17H26O4 91.0538:[C7H9-2H]+;167.0711:[C9H13O3-2H]+;179.1396:[C12H17O+H]+H+ UHFFFAOYSA QOGFSVSGKSRSIN 27.68680233744781 91.0538_48.8;167.0711_111.8;179.1396_54.7 3 22 1119 1119_CNP0291649 0.6627623463895037 0.1930220204772091 InChI=1S/C17H26O4/c1-10(2)13-6-7-16(5)15(21-12(4)18)8-14(19)11(3)17(16,20)9-13/h13-15,19-20H,1,3,6-9H2,2,4-5H3 696.0;1256.0 2 167.0711:C1(=[C])[C]([C][C](C([C])([C])[C]1[O])[O])[O];179.1396:[C]1[C][C]([C]C([C]=[C])([C]1[C])[O])C(=[C])[C] 294.183109312 CNP0203365 C17H26O4 167.0711:[C9H13O3-2H]+;179.1396:[C12H18O]+H+ UHFFFAOYSA STYMVDUFEOAVMQ 27.38546014688039 167.0711_111.8;179.1396_54.7 2 22 1119 1119_CNP0203365 0.6277888937072502 0.1879190713424866 InChI=1S/C17H26O4/c1-10(2)13-9-14(21-12(4)18)16(5)8-6-7-11(3)17(16,20)15(13)19/h13-15,19-20H,1,3,6-9H2,2,4-5H3 1244.0;1256.0;1492.0 2 107.0492:[C]1[C][C][C][C](C1=[C])[O];149.0573:C(=[C])([C])[C]([C][C]OC([C])=O)[C];167.0711:[C](=[C])[C](C([C])([C])[C]OC([C])=O)[O] 294.183109312 CNP0112275 C17H26O4 107.0492:[C7H9O-2H]+;149.0573:[C9H11O2-2H]+;167.0711:[C9H12O3-H]+ UHFFFAOYSA PYEBFIUFFYYLJH 26.661467051092643 107.0492_107.0;149.0573_63.0;167.0711_111.8 3 22 1119 1119_CNP0112275 0.6286960510635083 0.1862685581641657 InChI=1S/C17H26O4/c1-10-7-14(21-12(3)18)9-17(4)6-5-13(8-15(10)17)11(2)16(19)20/h11,13-15H,1,5-9H2,2-4H3,(H,19,20) 708.0;1244.0;1244.0 2 119.0858:[C]1[C][C][C][C]([C]=[C])[C]1[C];149.0573:C1(=[C])[C][C]([C][C]([C])[C]1)O[C]=O;179.1396:[C]1[C][C][C][C]2C(=[C])[C][C]([C]C12[C])[O] 294.183109312 CNP0164373 C17H26O4 119.0858:[C9H13-2H]+;149.0573:[C9H11O2-2H]+;179.1396:[C12H18O]+H+ UHFFFAOYSA OJOSCHZULYOWHY 26.42729655202181 119.0858_55.9;149.0573_63.0;179.1396_54.7 3 22 1119 1119_CNP0164373 0.6369415292840254 0.1786316346839358 InChI=1S/C17H26O4/c1-9-12(19)6-11-7-16(5)8-13(21-10(2)18)15(3,4)14(16)17(9,11)20/h11-14,19-20H,1,6-8H2,2-5H3 1056.0;1156.0;1244.0 2 107.0492:C1(=[C])[C][C][C]([C])[C]1[O];149.0573:C1(=[C])[C]([C][C]2[C][C][C]C12[O])[O];179.1396:[C]1([C])[C]C2([C])[C][C]C([C])([C])[C]2[C]1[O] 294.183109312 CNP0233507 C17H26O4 107.0492:[C7H8O-H]+;149.0573:[C9H11O2-2H]+;179.1396:[C12H19O]+ UHFFFAOYSA KWODUGOITVWOAV 25.343789794111228 107.0492_107.0;149.0573_63.0;179.1396_54.7 3 22 1119 1119_CNP0233507 0.6240288849954966 0.1786316346839358 InChI=1S/C17H26O4/c1-9-12(19)6-11-7-16(5)13(21-10(2)18)8-15(3,4)14(16)17(9,11)20/h11-14,19-20H,1,6-8H2,2-5H3 1056.0;1156.0;1244.0 2 107.0492:C1(=[C])[C][C][C]([C])[C]1[O];149.0573:C1(=[C])[C]([C][C]2[C][C][C]C12[O])[O];179.1396:[C]1([C])[C]C2([C])[C][C]C([C])([C])[C]2[C]1[O] 294.183109312 CNP0322700 C17H26O4 107.0492:[C7H8O-H]+;149.0573:[C9H11O2-2H]+;179.1396:[C12H19O]+ UHFFFAOYSA AJHZQYZRZADCGR 25.343789794111228 107.0492_107.0;149.0573_63.0;179.1396_54.7 3 22 1119 1119_CNP0322700 0.6240288849954966 0.1763064510694887 InChI=1S/C17H26O4/c1-3-12-5-7-16(20)14(4-2,9-12)11-15(19)10-13(18)6-8-17(15,16)21/h3-4,12-13,18-21H,1-2,5-11H2 1392.0;1592.0;1492.0 2 91.0538:[C](=[C])[C][C][C][C]=[C];167.0711:[C](=[C])C1([C])[C][C]([C](C1([C])[O])[O])[O];179.1396:[C](=[C])[C]([C][C])[C][C]([C]=[C])[C][C]([C])[O] 294.183109312 CNP0161618 C17H26O4 91.0538:[C7H9-2H]+;167.0711:[C9H12O3-H]+;179.1396:[C12H18O]+H+ UHFFFAOYSA YZVWXMHQIMVSCM 25.01389881560943 91.0538_48.8;167.0711_111.8;179.1396_54.7 3 22 1119 1119_CNP0161618 0.47564735269589165 0.1759861099461178 InChI=1S/C17H26O4/c1-5-20-16(4)8-7-12-11(3)15(18)21-14(12)13-10(2)6-9-17(13,16)19/h6,11-14,19H,5,7-9H2,1-4H3 1056.0;1256.0 2 167.0711:[C]([C][C]1[C]([C])C(=O)O[C]1)[C]([C])[O];179.1396:[C]([C])OC([C])([C][C])[C]1[C][C]=C([C])[C]1 294.183109312 CNP0250602 C17H26O4 167.0711:[C9H13O3-2H]+;179.1396:[C12H18O]+H+ UHFFFAOYSA XQRDLQSREIYMDZ 24.96844965366516 167.0711_111.8;179.1396_54.7 2 22 1119 1119_CNP0250602 0.6272176622080914 0.1752337027839858 InChI=1S/C17H26O4/c1-11-14-12(9-18)8-16(10-19,17(14,20)21-3)15(11,2)13-6-4-5-7-13/h10,12-14,18,20H,1,4-9H2,2-3H3 1392.0;1044.0 2 167.0711:[C](=[C])[C]1[C][C][C]([C]=O)C1([O])O[C];179.1396:[C]([C])[C]([C][C])[C]([C])C(=[C])[C][C][C][O] 294.183109312 CNP0092470 C17H26O4 167.0711:[C9H11O3]+;179.1396:[C12H19O]+ UHFFFAOYSA APDVYWCYZJTSMI 24.861700090574622 167.0711_111.8;179.1396_54.7 2 22 1119 1119_CNP0092470 0.5079372536140064 0.1741682867639649 InChI=1S/C17H26O4/c1-12(18)21-14(2,3)13-6-7-15(4)11-20-16(5)8-9-19-17(15,16)10-13/h8-9,13H,6-7,10-11H2,1-5H3 1168.0;1244.0;1244.0 2 121.0284:[C]1=[C]C2([C])[C]([C][C]O2)O1;149.0573:[C]1=[C]C2([C])C([C])([C]([C])[C]O2)O1;179.1396:[C]1[C][C][C][C]2C1([C])[C]OC2([C])[C]=[C] 294.183109312 CNP0413017 C17H26O4 121.0284:[C7H7O2-2H]+;149.0573:[C9H11O2-2H]+;179.1396:[C12H17O+H]+H+ UHFFFAOYSA YARAJYKHRCCDLG 24.710541648216616 121.0284_74.9;149.0573_63.0;179.1396_54.7 3 22 1119 1119_CNP0413017 0.5257972395962307 0.1713102444843127 InChI=1S/C17H26O4/c1-13(10-18)15-17(4,12-20-16(2,3)21-15)19-11-14-8-6-5-7-9-14/h5-9,13,15,18H,10-12H2,1-4H3 360.0;360.0;1056.0 2 91.0538:[c]1[c][c][c]c([c]1)[C];107.0492:[c]1[c][c][c]c([c]1)[C][O];149.0573:[c]1[c][c][c]c([c]1)[C]O[C][C][O] 294.183109312 CNP0302863 C17H26O4 91.0538:[C7H7]+;107.0492:[C7H7O]+;149.0573:[C9H9O2]+ UHFFFAOYSA VPUMLCSEKGWYIX 24.30505007397027 91.0538_48.8;107.0492_107.0;149.0573_63.0 3 22 1119 1119_CNP0302863 0.4044790484727277 0.1665653229846975 InChI=1S/C17H26O4/c1-9(2)12-7-14-13(8-16(19)17(14,5)20)10(3)6-15(12)21-11(4)18/h6,12-16,19-20H,1,7-8H2,2-5H3 1156.0;1256.0;1244.0 2 119.0858:C(=[C])([C])[C]([C])[C][C]=[C][C];149.0573:[C](=[C])[C][C]([C]=[C][C])OC([C])=O;179.1396:C(=[C])([C])[C]1[C][C][C]([C])C([C])=[C][C]1[O] 294.183109312 CNP0289502 C17H26O4 119.0858:[C9H13-2H]+;149.0573:[C9H11O2-2H]+;179.1396:[C12H17O+H]+H+ UHFFFAOYSA DECLBQVQEFHNRC 23.631853003985547 119.0858_55.9;149.0573_63.0;179.1396_54.7 3 22 1119 1119_CNP0289502 0.6384745183725539 0.165559727790302 InChI=1S/C17H26O4/c1-7-17(6,20)11-15(19)9-13(4)10-16(8-12(2)3)21-14(5)18/h7-9,16,20H,1,10-11H2,2-6H3 1072.0;796.0 2 107.0492:[C](=[C])[C]([C])[C]C([C])=O;167.0711:C([C])(=[C]C([C])=O)[C][C]OC([C])=O 294.183109312 CNP0164156 C17H26O4 107.0492:[C7H8O-H]+;167.0711:[C9H12O3-H]+ UHFFFAOYSA IPTYHUPNHDORPF 23.48918178413235 107.0492_107.0;167.0711_111.8 2 22 1119 1119_CNP0164156 0.5211828335783049 0.1568202442706777 InChI=1S/C17H26O4/c1-10(2)16-15(21-12(4)19)7-11(3)17(16)6-5-13(9-18)14(20)8-17/h5,11,14-16,18,20H,1,6-9H2,2-4H3 1056.0;1156.0;1256.0 2 107.0492:[C]1[C]=C([C])[C]([C][C]1)[O];119.0858:C(=[C])([C])[C]1[C][C][C]([C])[C]1;179.1396:C(=[C])([C])[C]1[C][C][C]([C])C1([C])[C][C][O] 294.183109312 CNP0108561 C17H26O4 107.0492:[C7H8O-H]+;119.0858:[C9H13-2H]+;179.1396:[C12H19O]+ UHFFFAOYSA BRGWKDBQHPDPAZ 22.249246687404632 107.0492_107.0;119.0858_55.9;179.1396_54.7 3 22 1119 1119_CNP0108561 0.6342215968342884 0.1508156577296498 InChI=1S/C17H26O4/c1-11-5-7-13-16(2,12(11)6-8-14(18)19)9-4-10-17(13,3)15(20)21/h12-13H,1,4-10H2,2-3H3,(H,18,19)(H,20,21) 1256.0;1156.0;1244.0 2 107.0492:[C]([C][C]C(=[C])[C])[C]=O;119.0858:[C]1[C]C(=[C])[C]([C])[C]([C])[C]1;179.1396:[C]1[C]C(=[C])[C]([C][C][C]=O)C([C])([C])[C]1 294.183109312 CNP0175059 C17H26O4 107.0492:[C7H8O-H]+;119.0858:[C9H13-2H]+;179.1396:[C12H16O+2H]+H+ UHFFFAOYSA UPYAPTSOOPEIMX 21.397331631229832 107.0492_107.0;119.0858_55.9;179.1396_54.7 3 22 1119 1119_CNP0175059 0.49270144519789166 0.1494608162275883 InChI=1S/C17H26O4/c1-2-21-17(20)10-8-6-4-3-5-7-9-14-13-15(18)11-12-16(14)19/h11-13,18-19H,2-10H2,1H3 1572.0;708.0;808.0 2 105.0333:[c]1[c][c][c]c([C])c1[O];107.0492:[c]1[c][c][c]c([C])c1[O];179.1396:[C]([C][C][C][C]c([c])c([c][c])[O])[C][C] 294.183109312 CNP0198169 C17H26O4 105.0333:[C7H5O]+;107.0492:[C7H5O+H]+H+;179.1396:[C12H18O]+H+ UHFFFAOYSA HFWXFODSEPKDFR 21.20511025737666 105.0333_47.6;107.0492_107.0;179.1396_54.7 3 22 1119 1119_CNP0198169 0.4684635528787972 0.1378066132391405 InChI=1S/C17H26O4/c1-12(11-20-14(3)18)15-7-9-16(4)8-5-6-13(2)17(16,10-15)21-19/h15,19H,1-2,5-11H2,3-4H3 594.0;1256.0 2 119.0858:[C]1[C][C]C([C])([C])[C]C1=[C];179.1396:[C]1[C][C]C2([C])[C][C][C][C]C2(C1=[C])[O] 294.183109312 CNP0327528 C17H26O4 119.0858:[C9H13-2H]+;179.1396:[C12H17O+H]+H+ UHFFFAOYSA LNEUWEJACIMQJG 19.5516423748276 119.0858_55.9;179.1396_54.7 2 22 1119 1119_CNP0327528 0.525385639721767 0.132708864275924 InChI=1S/C17H26O4/c1-10-5-6-13(11(2)16(19)20)9-17(4)14(10)7-8-15(17)21-12(3)18/h10,13-15H,2,5-9H2,1,3-4H3,(H,19,20) 808.0;1156.0 2 107.0492:[C]([C])[C]([C])C(=[C])[C]=O;179.1396:[C]1[C][C]([C])[C]2[C][C][C](C2([C])[C][C]1)[O] 294.183109312 CNP0155504 C17H26O4 107.0492:[C7H8O-H]+;179.1396:[C12H20O-H]+ UHFFFAOYSA JSANAILUYYDJOG 18.82838706579177 107.0492_107.0;179.1396_54.7 2 22 1119 1119_CNP0155504 0.6027795077971035 0.1318659736850838 InChI=1S/C17H26O4/c1-11(18)5-6-12-13(19)7-8-14-16(12,2)9-4-10-17(14,3)15(20)21/h12,14H,4-10H2,1-3H3,(H,20,21) 796.0;1244.0 2 107.0492:[C]1[C]C([C][C]([C])[C]1)=O;179.1396:[C]1[C]C([C]C2([C])[C][C][C][C]([C])[C]12)=O 294.183109312 CNP0156990 C17H26O4 107.0492:[C7H9O-2H]+;179.1396:[C12H17O+H]+H+ UHFFFAOYSA FNOAGICHBKKJLR 18.708799950153008 107.0492_107.0;179.1396_54.7 2 22 1119 1119_CNP0156990 0.4348811040683158 0.1290176291318752 InChI=1S/C17H26O4/c1-9(18)21-8-14(2)6-5-7-15(3)11-10-12(19)17(14,15)13(20)16(10,11)4/h10-13,19-20H,5-8H2,1-4H3 1256.0;1244.0 2 149.0573:[C]12[C]3[C]([C]([C](C31[C])[O])[C]2[C])[O];179.1396:[C][C][C]C1([C])[C]2[C]3[C][C]1[C](C32[C])[O] 294.183109312 CNP0248887 C17H26O4 149.0573:[C9H11O2-2H]+;179.1396:[C12H16O+2H]+H+ UHFFFAOYSA KIBPNLSEEZDEIL 18.304684264006774 149.0573_63.0;179.1396_54.7 2 22 1119 1119_CNP0248887 0.5251102579607951 0.1225285565232675 InChI=1S/C17H26O4/c1-13(9-7-11-15(3)17(19)21-5)8-6-10-14(2)12-16(18)20-4/h8,11-12H,6-7,9-10H2,1-5H3 1091.0;1072.0 2 107.0492:[C][C][C]C([C])=[C][C]=O;179.1396:[C]([C][C]C([C])=[C][C]O[C])=C([C])[C][C] 294.183109312 CNP0108153 C17H26O4 107.0492:[C7H8O-H]+;179.1396:[C12H19O]+ UHFFFAOYSA HRWWOZNWALZIMI 17.38403158990309 107.0492_107.0;179.1396_54.7 2 22 1119 1119_CNP0108153 0.4424903924495785 0.0926926584971892 InChI=1S/C17H26O4/c1-10(2)13-9-14(19)16(5)15(21-12(4)18)8-11(3)6-7-17(13,16)20/h8,10,13,15,20H,6-7,9H2,1-5H3 1392.0 2 167.0711:[C]([C])=[C][C]([C]([C])[C]=O)OC([C])=O 294.183109312 CNP0272542 C17H26O4 167.0711:[C9H11O3]+ UHFFFAOYSA NMFFRLYFDXSRFV 13.15099230081312 167.0711_111.8 1 22 1119 1119_CNP0272542 0.5933891959519056 0.0905501861689292 InChI=1S/C17H26O4/c1-10(18)21-13-7-8-16(2,3)12-6-5-11-9-20-15(19)14(11)17(12,13)4/h5,12-15,19H,6-9H2,1-4H3 1256.0;1492.0 2 91.0538:[C]1[C]=[C][C][C]([C])[C]1;179.1396:[C]1[C]=C2[C]O[C][C]2[C]([C])[C]1[C]([C])[C] 294.183109312 CNP0111076 C17H26O4 91.0538:[C7H8-H]+;179.1396:[C12H16O+2H]+H+ UHFFFAOYSA UCGWXCHOMWPIBD 12.847023922405814 91.0538_48.8;179.1396_54.7 2 22 1119 1119_CNP0111076 0.5811581032990276 0.0685680820100766 InChI=1S/C17H26O4/c1-15-8-4-9-16(2,14(19)20)11(15)7-10-17(3)12(15)5-6-13(18)21-17/h11-12H,4-10H2,1-3H3,(H,19,20) 1416.0 2 179.1396:[C]([C][C]1C([C])([C])[C][C][C][C]1[C])[C]=O 294.183109312 CNP0189549 C17H26O4 179.1396:[C12H18O]+H+ UHFFFAOYSA WKIXMBFROJCSJA 9.728260395329851 179.1396_54.7 1 22 1119 1119_CNP0189549 0.48929636640661633 1.0 InChI=1S/C16H22O5/c1-3-12(9-8-11(2)17)10-21-16(20)14-7-5-4-6-13(14)15(18)19/h4-7,11-12,17H,3,8-10H2,1-2H3,(H,18,19) 348.0;348.0;348.0;360.0;360.0;460.0 2 121.0276:[c]1[c][c]c([c][c]1)C(=O)[O];121.0385:[c]1[c][c]c([c][c]1)C(=O)[O];122.035:[c]1[c][c]c([c][c]1)C(=O)[O];149.0228:[c]1[c][c]c(c([c]1)[C]=O)C(=O)[O];150.0283:[c]1[c][c]c(c([c]1)[C]=O)C(=O)[O];167.0346:[c]1[c][c]c(c([c]1)C(=O)[O])C(=O)[O] 294.146723804 CNP0081922 C16H22O5 121.0276:[C7H5O2]+;121.0385:[C7H5O2]+;122.035:[C7H5O2]+H+;149.0228:[C8H5O3]+;150.0283:[C8H5O3]+H+;167.0346:[C8H5O4+H]+H+ UHFFFAOYSA RYPQSGURZSTFSX 147.85460818955949 121.0276_184.6;121.0385_130.3;122.035_47.8;149.0228_999.0;150.0283_65.2;167.0346_72.8 6 10 763 763_CNP0081922 1.0 0.857477679344684 InChI=1S/C16H22O5/c1-2-3-4-5-6-7-13(18)16-11(9-15(20)21)8-12(17)10-14(16)19/h8,10,17,19H,2-7,9H2,1H3,(H,20,21) 796.0;796.0;696.0;696.0;696.0;348.0;908.0 2 121.0276:c1([c]c([c]c([c]1)[O])[O])[C];121.0385:c1([c]c([c]c([c]1)[O])[O])[C];122.035:c1([c]c([c]c([c]1)[O])[O])[C];149.0228:c1([c]c([c]c(c1[C]=O)[O])[O])[C];150.0283:[c]1[c]c([c]c(c1C([C])=O)[O])[O];167.0346:c1([c]c([c]c([c]1)[O])[O])[C]C(=O)[O];189.006:c1([c][c][c]c(c1C([C])=O)[O])[C]C(=O)[O] 294.14672380400003 CNP0325495 C16H22O5 121.0276:[C7H6O2-H]+;121.0385:[C7H6O2-H]+;122.035:[C7H6O2]+;149.0228:[C8H5O3]+;150.0283:[C8H6O3]+;167.0346:[C8H7O4]+;189.006:[C10H7O4-2H]+ UHFFFAOYSA NBOKSRGCFZKGBA 126.78202631080096 121.0276_184.6;121.0385_130.3;122.035_47.8;149.0228_999.0;150.0283_65.2;167.0346_72.8;189.006_55.4 7 10 763 763_CNP0325495 0.5031371159709235 0.7097358565778907 InChI=1S/C16H22O5/c1-2-3-4-5-6-7-12-14-10(9-13(18)21-12)8-11(17)15(19)16(14)20/h8,12,17,19-20H,2-7,9H2,1H3 1056.0;1056.0;1156.0;1068.0;1156.0;708.0;908.0 2 121.0276:c1([c][c]c(c([c]1)[O])[O])[C];121.0385:c1([c][c]c(c([c]1)[O])[O])[C];122.035:c1([c][c]c(c([c]1)[O])[O])[C];149.0228:c1([c][c]c(c([c]1)[O])[O])[C][C]=O;150.0283:[c]1[c]c(c(c(c1[C][C])[O])[O])[O];167.0346:c1([c]c(c(c([c]1)[O])[O])[O])[C][C]=O;189.006:c12[c][c]c(c(c1[C]([C])OC([C]2)=O)[O])[O] 294.14672380400003 CNP0307523 C16H22O5 121.0276:[C7H4O2]+H+;121.0385:[C7H4O2]+H+;122.035:[C7H4O2+H]+H+;149.0228:[C8H4O3]+H+;150.0283:[C8H7O3-H]+;167.0346:[C8H6O4]+H+;189.006:[C10H7O4-2H]+ UHFFFAOYSA DCRCESNMLPVESY 104.9377169924054 121.0276_184.6;121.0385_130.3;122.035_47.8;149.0228_999.0;150.0283_65.2;167.0346_72.8;189.006_55.4 7 10 763 763_CNP0307523 0.4755163783857591 0.7074794200649368 InChI=1S/C16H22O5/c1-3-5-6-7-13(18)16-11(9-15(20)21-4-2)8-12(17)10-14(16)19/h8,10,17,19H,3-7,9H2,1-2H3 796.0;796.0;696.0;796.0;696.0;708.0 2 121.0276:c1([c]c([c]c([c]1)[O])[O])[C];121.0385:c1([c]c([c]c([c]1)[O])[O])[C];122.035:c1([c]c([c]c([c]1)[O])[O])[C];149.0228:[c]1[c]c([c]c(c1C([C])=O)[O])[O];150.0283:[c]1[c]c([c]c(c1C([C])=O)[O])[O];167.0346:c1([c]c([c]c([c]1)[O])[O])[C]C(=O)[O] 294.14672380400003 CNP0304616 C16H22O5 121.0276:[C7H6O2-H]+;121.0385:[C7H6O2-H]+;122.035:[C7H6O2]+;149.0228:[C8H6O3-H]+;150.0283:[C8H6O3]+;167.0346:[C8H6O4]+H+ UHFFFAOYSA NCERCKOZLFYNNZ 104.604092455878 121.0276_184.6;121.0385_130.3;122.035_47.8;149.0228_999.0;150.0283_65.2;167.0346_72.8 6 10 763 763_CNP0304616 0.4655840484584565 0.7044992740815953 InChI=1S/C16H22O5/c1-2-11(17)5-3-4-6-14-16-10(8-15(20)21-14)7-12(18)9-13(16)19/h7,9,11,14,17-19H,2-6,8H2,1H3 796.0;796.0;696.0;808.0;708.0;708.0 2 121.0276:c1([c]c([c]c([c]1)[O])[O])[C];121.0385:c1([c]c([c]c([c]1)[O])[O])[C];122.035:c1([c]c([c]c([c]1)[O])[O])[C];149.0228:c1([c]c([c]c([c]1)[O])[O])[C][C]=O;150.0283:c1([c]c([c]c([c]1)[O])[O])[C][C]=O;167.0346:c1([c]c([c]c([c]1)[O])[O])[C]C(=O)[O] 294.14672380400003 CNP0137791 C16H22O5 121.0276:[C7H6O2-H]+;121.0385:[C7H6O2-H]+;122.035:[C7H6O2]+;149.0228:[C8H6O3-H]+;150.0283:[C8H6O3]+;167.0346:[C8H6O4]+H+ UHFFFAOYSA FGSIJRAQWLXFRU 104.16346413916337 121.0276_184.6;121.0385_130.3;122.035_47.8;149.0228_999.0;150.0283_65.2;167.0346_72.8 6 10 763 763_CNP0137791 0.47860734365931457 0.7044992740815953 InChI=1S/C16H22O5/c1-10-6-7-12(17)5-3-2-4-11-8-13(18)9-14(19)15(11)16(20)21-10/h8-10,12,17-19H,2-7H2,1H3 796.0;796.0;696.0;808.0;708.0;708.0 2 121.0276:c1([C])[c]c([c]c([c]1)[O])[O];121.0385:c1([C])[c]c([c]c([c]1)[O])[O];122.035:c1([C])[c]c([c]c([c]1)[O])[O];149.0228:c1([C])[c]c([c]c(c1[C]=O)[O])[O];150.0283:c1([C])[c]c([c]c(c1[C]=O)[O])[O];167.0346:c1([C])[c]c([c]c(c1C(=O)[O])[O])[O] 294.146723804 CNP0177602 C16H22O5 121.0276:[C7H6O2-H]+;121.0385:[C7H6O2-H]+;122.035:[C7H6O2]+;149.0228:[C8H6O3-H]+;150.0283:[C8H6O3]+;167.0346:[C8H6O4]+H+ UHFFFAOYSA DWMVQHSGOMTURZ 104.16346413916337 121.0276_184.6;121.0385_130.3;122.035_47.8;149.0228_999.0;150.0283_65.2;167.0346_72.8 6 10 763 763_CNP0177602 0.526971676295114 0.7044992740815953 InChI=1S/C16H22O5/c1-10(17)5-3-2-4-6-14-16-11(8-15(20)21-14)7-12(18)9-13(16)19/h7,9-10,14,17-19H,2-6,8H2,1H3 796.0;796.0;696.0;808.0;708.0;708.0 2 121.0276:c1([c]c([c]c([c]1)[O])[O])[C];121.0385:c1([c]c([c]c([c]1)[O])[O])[C];122.035:c1([c]c([c]c([c]1)[O])[O])[C];149.0228:c1([c]c([c]c([c]1)[O])[O])[C][C]=O;150.0283:c1([c]c([c]c([c]1)[O])[O])[C][C]=O;167.0346:c1([c]c([c]c([c]1)[O])[O])[C]C(=O)[O] 294.146723804 CNP0187963 C16H22O5 121.0276:[C7H6O2-H]+;121.0385:[C7H6O2-H]+;122.035:[C7H6O2]+;149.0228:[C8H6O3-H]+;150.0283:[C8H6O3]+;167.0346:[C8H6O4]+H+ UHFFFAOYSA LWACOKGHBDKWPN 104.16346413916337 121.0276_184.6;121.0385_130.3;122.035_47.8;149.0228_999.0;150.0283_65.2;167.0346_72.8 6 10 763 763_CNP0187963 0.4794334616273737 0.7044992740815953 InChI=1S/C16H22O5/c1-10-7-12(17)6-4-2-3-5-11-8-13(18)9-14(19)15(11)16(20)21-10/h8-10,12,17-19H,2-7H2,1H3 796.0;796.0;696.0;808.0;708.0;708.0 2 121.0276:c1([C])[c]c([c]c([c]1)[O])[O];121.0385:c1([C])[c]c([c]c([c]1)[O])[O];122.035:c1([C])[c]c([c]c([c]1)[O])[O];149.0228:c1([C])[c]c([c]c(c1[C]=O)[O])[O];150.0283:c1([C])[c]c([c]c(c1[C]=O)[O])[O];167.0346:c1([C])[c]c([c]c(c1C(=O)[O])[O])[O] 294.146723804 CNP0188450 C16H22O5 121.0276:[C7H6O2-H]+;121.0385:[C7H6O2-H]+;122.035:[C7H6O2]+;149.0228:[C8H6O3-H]+;150.0283:[C8H6O3]+;167.0346:[C8H6O4]+H+ UHFFFAOYSA PQJJJIPGQCKGDU 104.16346413916337 121.0276_184.6;121.0385_130.3;122.035_47.8;149.0228_999.0;150.0283_65.2;167.0346_72.8 6 10 763 763_CNP0188450 0.5251108770731652 0.7044992740815953 InChI=1S/C16H22O5/c1-10-13(18)7-5-3-2-4-6-11-8-12(17)9-14(19)15(11)16(20)21-10/h8-10,13,17-19H,2-7H2,1H3 796.0;796.0;696.0;808.0;708.0;708.0 2 121.0276:c1([C])[c]c([c]c([c]1)[O])[O];121.0385:c1([C])[c]c([c]c([c]1)[O])[O];122.035:c1([C])[c]c([c]c([c]1)[O])[O];149.0228:c1([C])[c]c([c]c(c1[C]=O)[O])[O];150.0283:c1([C])[c]c([c]c(c1[C]=O)[O])[O];167.0346:c1([C])[c]c([c]c(c1C(=O)[O])[O])[O] 294.146723804 CNP0257975 C16H22O5 121.0276:[C7H6O2-H]+;121.0385:[C7H6O2-H]+;122.035:[C7H6O2]+;149.0228:[C8H6O3-H]+;150.0283:[C8H6O3]+;167.0346:[C8H6O4]+H+ UHFFFAOYSA ZTMGIUWYKJLEDJ 104.16346413916337 121.0276_184.6;121.0385_130.3;122.035_47.8;149.0228_999.0;150.0283_65.2;167.0346_72.8 6 10 763 763_CNP0257975 0.5253077873312679 0.7044992740815953 InChI=1S/C16H22O5/c1-10-4-2-6-12(17)7-3-5-11-8-13(18)9-14(19)15(11)16(20)21-10/h8-10,12,17-19H,2-7H2,1H3 796.0;796.0;696.0;808.0;708.0;708.0 2 121.0276:c1([C])[c]c([c]c([c]1)[O])[O];121.0385:c1([C])[c]c([c]c([c]1)[O])[O];122.035:c1([C])[c]c([c]c([c]1)[O])[O];149.0228:c1([C])[c]c([c]c(c1[C]=O)[O])[O];150.0283:c1([C])[c]c([c]c(c1[C]=O)[O])[O];167.0346:c1([C])[c]c([c]c(c1C(=O)[O])[O])[O] 294.146723804 CNP0280917 C16H22O5 121.0276:[C7H6O2-H]+;121.0385:[C7H6O2-H]+;122.035:[C7H6O2]+;149.0228:[C8H6O3-H]+;150.0283:[C8H6O3]+;167.0346:[C8H6O4]+H+ UHFFFAOYSA NXDFAIFYSGMTLP 104.16346413916337 121.0276_184.6;121.0385_130.3;122.035_47.8;149.0228_999.0;150.0283_65.2;167.0346_72.8 6 10 763 763_CNP0280917 0.5254250122651698 0.7044992740815953 InChI=1S/C16H22O5/c1-10-5-3-2-4-6-13(18)16-11(8-15(20)21-10)7-12(17)9-14(16)19/h7,9-10,13,17-19H,2-6,8H2,1H3 796.0;796.0;696.0;808.0;708.0;708.0 2 121.0276:c1([c]c([c]c([c]1)[O])[O])[C];121.0385:c1([c]c([c]c([c]1)[O])[O])[C];122.035:c1([c]c([c]c([c]1)[O])[O])[C];149.0228:c1([c]c([c]c([c]1)[O])[O])[C][C]=O;150.0283:c1([c]c([c]c([c]1)[O])[O])[C][C]=O;167.0346:c1([c]c([c]c([c]1)[O])[O])[C]C(=O)[O] 294.14672380400003 CNP0292395 C16H22O5 121.0276:[C7H6O2-H]+;121.0385:[C7H6O2-H]+;122.035:[C7H6O2]+;149.0228:[C8H6O3-H]+;150.0283:[C8H6O3]+;167.0346:[C8H6O4]+H+ UHFFFAOYSA XXERLAIMBWOKOC 104.16346413916337 121.0276_184.6;121.0385_130.3;122.035_47.8;149.0228_999.0;150.0283_65.2;167.0346_72.8 6 10 763 763_CNP0292395 0.47050944231179975 0.6837691760038881 InChI=1S/C16H22O5/c1-3-4-5-6-7-8-13(18)15-12(16(20)21-2)9-11(17)10-14(15)19/h9-10,17,19H,3-8H2,1-2H3 1772.0;708.0;696.0;348.0;908.0 2 122.035:[C]([C])[C]C([c]c([c])[O])=O;149.0228:[c]1[c]c([c]c([c]1)[O])C(=O)O[C];150.0283:c1([c][c]c(C([C])=O)c([c]1)[O])[O];167.0346:c1([c]c([c]c([c]1)[O])C(=O)O[C])[O];189.006:[C]([C])C(c1c([c]c([c]c1[O])[O])[C]=O)=O 294.14672380400003 CNP0306464 C16H22O5 122.035:[C7H8O2-2H]+;149.0228:[C8H5O3]+;150.0283:[C8H6O3]+;167.0346:[C8H7O4]+;189.006:[C10H7O4-2H]+ UHFFFAOYSA RKZVMVQBDAQTBR 101.0984236101528 122.035_47.8;149.0228_999.0;150.0283_65.2;167.0346_72.8;189.006_55.4 5 10 763 763_CNP0306464 0.4866091944216672 0.676330689426322 InChI=1S/C12H18N6O3/c13-10(2-1-7-16-12(14)15)11(19)17-8-3-5-9(6-4-8)18(20)21/h3-6,10H,1-2,7,13H2,(H,17,19)(H4,14,15,16) 405.0;912.0;305.0;955.0;448.0 2 121.0276:[c]1[c][c][c][c]c1N(=O)=O;121.0385:[c]1[c]c([c][c]c1N=O)[N];122.035:[c]1[c][c][c][c]c1N(=O)=O;149.0228:[c]1[c]c([c][c]c1N=O)[N][C]=O;167.0346:[c]1[c]c([c][c]c1N(=O)=O)[N][C]=O 294.144038436 CNP0152354 C12H18N6O3 121.0276:[C6H4NO2-H]+;121.0385:[C6H5N2O]+;122.035:[C6H4NO2]+;149.0228:[C7H5N2O2]+;167.0346:[C7H5N2O3+H]+H+ UHFFFAOYSA TWYRZWVFWYSNBU 99.99860909170349 121.0276_184.6;121.0385_130.3;122.035_47.8;149.0228_999.0;167.0346_72.8 5 10 763 763_CNP0152354 0.43728161171038454 0.6221050309646307 InChI=1S/C16H22O5/c1-8(2)11-6-12-9(4-5-10(12)15(18)19)13(7-14(11)17)16(20)21-3/h5,7-9,11-12,14,17H,4,6H2,1-3H3,(H,18,19) 1408.0;1408.0;1308.0;1320.0;1320.0;1320.0;1256.0 2 121.0276:[C]=1[C][C]([C]C1C(=O)[O])[C];121.0385:[C]=1[C][C]([C]C1C(=O)[O])[C];122.035:[C]=1[C][C]([C]C1C(=O)[O])[C];149.0228:[C]=1[C][C]([C]C1C(=O)[O])[C][C]=O;150.0283:[C]=1[C][C]([C]C1C(=O)[O])[C][C]=O;167.0346:[C]=1[C][C]([C]C1C(=O)[O])[C]C(=O)[O];189.006:[C]=1[C][C]([C]C1C(=O)[O])C(=[C][C][O])[C]=O 294.146723804 CNP0313958 C16H22O5 121.0276:[C7H6O2-H]+;121.0385:[C7H6O2-H]+;122.035:[C7H6O2]+;149.0228:[C8H5O3]+;150.0283:[C8H5O3]+H+;167.0346:[C8H6O4]+H+;189.006:[C10H7O4-2H]+ UHFFFAOYSA GGIMBIFASOXJFW 91.98109560602924 121.0276_184.6;121.0385_130.3;122.035_47.8;149.0228_999.0;150.0283_65.2;167.0346_72.8;189.006_55.4 7 10 763 763_CNP0313958 0.43805615623685906 0.6099969508790027 InChI=1S/C16H22O5/c1-8-5-6-11(20-4)9(2)14(17)15(18)13-10(3)16(19)21-12(13)7-8/h7,9,11-13,15,18H,3,5-6H2,1-2,4H3 1504.0;1044.0;1044.0;1044.0;1244.0;1144.0;960.0 2 91.0543:[C]([C])=[C][C][C][C]=[C];121.0276:[C]=[C][C]1[C]C(=[C])C(=O)O1;121.0385:[C]=[C][C]1[C]C(=[C])C(=O)O1;122.035:[C]=[C][C]1[C]C(=[C])C(=O)O1;149.0228:[C]=[C][C]1[C](C(=[C])C(=O)O1)[C][O];150.0283:[C]=[C][C]1[C](C(=[C])C(=O)O1)[C][O];167.0346:C1(=[C])[C]([C]([C])OC1=O)[C]([C]=O)[O] 294.14672380400003 CNP0078023 C16H22O5 91.0543:[C7H8-H]+;121.0276:[C7H5O2]+;121.0385:[C7H5O2]+;122.035:[C7H5O2]+H+;149.0228:[C8H7O3-2H]+;150.0283:[C8H7O3-H]+;167.0346:[C8H7O4]+ UHFFFAOYSA BMWGTJJGVAZYQP 90.19086016904092 91.0543_68.4;121.0276_184.6;121.0385_130.3;122.035_47.8;149.0228_999.0;150.0283_65.2;167.0346_72.8 7 10 763 763_CNP0078023 0.43469047099848385 0.6064886338671154 InChI=1S/C16H22O5/c1-4-10(17)5-6-11-7-12-8(2)14(18)9(3)15(19)13(12)16(20)21-11/h10-11,17-19H,4-7H2,1-3H3 1044.0;1044.0;1044.0;1056.0;1056.0;1156.0 2 121.0276:c1([C])c([c][c][c]c1[O])[O];121.0385:c1([C])c([c][c][c]c1[O])[O];122.035:c1([C])c([c][c][c]c1[O])[O];149.0228:c1([C])c([c][c]c(c1[O])[C]=O)[O];150.0283:c1([C])c([c][c]c(c1[O])[C]=O)[O];167.0346:c1([C])c([c][c]c(c1[O])C(=O)[O])[O] 294.14672380400003 CNP0104614 C16H22O5 121.0276:[C7H5O2]+;121.0385:[C7H5O2]+;122.035:[C7H5O2]+H+;149.0228:[C8H5O3]+;150.0283:[C8H5O3]+H+;167.0346:[C8H5O4+H]+H+ UHFFFAOYSA ZYFJMOYLJGSVMD 89.67213933184354 121.0276_184.6;121.0385_130.3;122.035_47.8;149.0228_999.0;150.0283_65.2;167.0346_72.8 6 10 763 763_CNP0104614 0.4641120112540977 0.6064886338671154 InChI=1S/C16H22O5/c1-8(17)5-4-6-11-7-12-9(2)14(18)10(3)15(19)13(12)16(20)21-11/h8,11,17-19H,4-7H2,1-3H3 1044.0;1044.0;1044.0;1056.0;1056.0;1156.0 2 121.0276:c1([C])c([c][c][c]c1[O])[O];121.0385:c1([C])c([c][c][c]c1[O])[O];122.035:c1([C])c([c][c][c]c1[O])[O];149.0228:c1([C])c([c][c]c(c1[O])[C]=O)[O];150.0283:c1([C])c([c][c]c(c1[O])[C]=O)[O];167.0346:c1([C])c([c][c]c(c1[O])C(=O)[O])[O] 294.146723804 CNP0357057 C16H22O5 121.0276:[C7H5O2]+;121.0385:[C7H5O2]+;122.035:[C7H5O2]+H+;149.0228:[C8H5O3]+;150.0283:[C8H5O3]+H+;167.0346:[C8H5O4+H]+H+ UHFFFAOYSA OHHXALPTLPRFKQ 89.67213933184354 121.0276_184.6;121.0385_130.3;122.035_47.8;149.0228_999.0;150.0283_65.2;167.0346_72.8 6 10 763 763_CNP0357057 0.4654421967826236 0.6033001217776818 InChI=1S/C16H22O5/c1-4-5-11(17)8-13-7-10-6-12(19-2)9-14(20-3)15(10)16(18)21-13/h6,9,11,13,17H,4-5,7-8H2,1-3H3 1056.0;1056.0;1056.0;1068.0;1068.0;1168.0 2 121.0276:[c]1[c]c([c]c([c]1)O[C])[O];121.0385:[c]1[c]c([c]c([c]1)O[C])[O];122.035:[c]1[c]c([c]c([c]1)O[C])[O];149.0228:[c]1[c][c][c]c(c1C(=O)[O])O[C];150.0283:[c]1[c]c([c]c(c1[C]=O)O[C])[O];167.0346:[c]1[c]c([c]c(c1C(=O)[O])O[C])[O] 294.14672380400003 CNP0079688 C16H22O5 121.0276:[C7H5O2]+;121.0385:[C7H5O2]+;122.035:[C7H5O2]+H+;149.0228:[C8H4O3]+H+;150.0283:[C8H5O3]+H+;167.0346:[C8H5O4+H]+H+ UHFFFAOYSA CKBITDZINZYBOF 89.20070312615266 121.0276_184.6;121.0385_130.3;122.035_47.8;149.0228_999.0;150.0283_65.2;167.0346_72.8 6 10 763 763_CNP0079688 0.45751807860080107 0.593004047412326 InChI=1S/C16H22O5/c1-9(2)5-11(17)6-10(3)12-7-15(19)13(8-14(12)18)16(20)21-4/h7-10,18-19H,5-6H2,1-4H3 1772.0;708.0;708.0;348.0 2 122.035:[C]([C])c([c][c][O])c([c])[O];149.0228:[c]1[c]c(c([c][c]1)C(=O)O[C])[O];150.0283:[c]1[c]c(c([c][c]1)C(=O)O[C])[O];167.0346:[c]1[c]c(c([c]c1[O])C(=O)O[C])[O] 294.14672380400003 CNP0131672 C16H22O5 122.035:[C7H8O2-2H]+;149.0228:[C8H5O3]+;150.0283:[C8H5O3]+H+;167.0346:[C8H7O4]+ UHFFFAOYSA SVYGEXBYZBSPNY 87.67838108497243 122.035_47.8;149.0228_999.0;150.0283_65.2;167.0346_72.8 4 10 763 763_CNP0131672 0.4427615135319659 0.5911397498971488 InChI=1S/C16H22O5/c1-15(2)5-9-11(14(15)19)13(18)8-7-21-10(6-17)12(8)16(9,3)20-4/h7,9,11,14,17,19H,5-6H2,1-4H3 1156.0;1156.0;1056.0;1156.0;1056.0;1044.0 2 121.0276:[c]1[c]oc([C][O])c1[C][C];121.0385:[c]1[c]oc([C][O])c1[C][C];122.035:[c]1[c]oc([C][O])c1[C][C];149.0228:c1([c]oc([C][O])c1[C][C])[C]=O;150.0283:c1([c]oc([C][O])c1[C][C])[C]=O;167.0346:c1([c]oc([C][O])c1[C]O[C])[C]=O 294.146723804 CNP0313383 C16H22O5 121.0276:[C7H6O2-H]+;121.0385:[C7H6O2-H]+;122.035:[C7H6O2]+;149.0228:[C8H6O3-H]+;150.0283:[C8H6O3]+;167.0346:[C8H7O4]+ UHFFFAOYSA PTBOFCKVMXCQRQ 87.40273610631712 121.0276_184.6;121.0385_130.3;122.035_47.8;149.0228_999.0;150.0283_65.2;167.0346_72.8 6 10 763 763_CNP0313383 0.4244292842393955 0.5787252150172352 InChI=1S/C16H22O5/c1-5-6-11-7-15-9-13(14(2,3)18-4)21-16(15,8-12(11)17)20-10-19-15/h5,7,13H,1,6,8-10H2,2-4H3 1504.0;1504.0;1504.0;1404.0;1256.0;1156.0;1056.0 2 91.0543:[C](=[C])[C][C]=[C][C][C];121.0276:[C](=[C])[C]C(=[C][C][O])[C]=O;121.0385:[C](=[C])[C]C(=[C][C][O])[C]=O;122.035:[C](=[C])[C]C(=[C][C][O])[C]=O;149.0228:C1([C])=[C][C]2[C]([C]C1=O)O[C]O2;150.0283:C1([C])=[C][C]2[C]([C]C1=O)O[C]O2;167.0346:C1([C])=[C][C]2C([C]C1=O)(O[C]O2)[O] 294.14672380400003 CNP0103776 C16H22O5 91.0543:[C7H8-H]+;121.0276:[C7H6O2-H]+;121.0385:[C7H6O2-H]+;122.035:[C7H6O2]+;149.0228:[C8H7O3-2H]+;150.0283:[C8H7O3-H]+;167.0346:[C8H7O4]+ UHFFFAOYSA TWFQUBZDLYHRDC 85.56718991579187 91.0543_68.4;121.0276_184.6;121.0385_130.3;122.035_47.8;149.0228_999.0;150.0283_65.2;167.0346_72.8 7 10 763 763_CNP0103776 0.4163720830593389 0.5696981917765616 InChI=1S/C14H19N3O4/c1-17(2)5-4-8-6-9-11(21-7-20-9)12(19-3)10(8)13(17)16-14(15)18/h6,13H,4-5,7H2,1-3H3,(H2-,15,16,18)/p+1 1256.0;1256.0;1516.0;796.0;696.0 2 121.0276:[c]1[c]c2c([c][c]1)O[C]O2;121.0385:[c]1[c]c2c([c][c]1)O[C]O2;122.035:[c]1[c]c([c]c([c]1)O[C])[O];149.0228:[c]1[c]c2c(c([c]1)O[C])O[C]O2;150.0283:[c]1[c]c2c(c([c]1)O[C])O[C]O2 294.14483254009 CNP0218362 C14H20N3O4+ 121.0276:[C7H2O2+2H]+H+;121.0385:[C7H2O2+2H]+H+;122.035:[C7H4O2+H]+H+;149.0228:[C8H6O3-H]+;150.0283:[C8H6O3]+ UHFFFAOYSA XFRBCAWYUOHYEP 84.23250293142404 121.0276_184.6;121.0385_130.3;122.035_47.8;149.0228_999.0;150.0283_65.2 5 10 763 763_CNP0218362 0.40877943563365016 0.5693257505691737 InChI=1S/C16H22O5/c1-9-5-12(20-4)6-10(2)8-16(19)14(13(17)7-9)11(3)15(18)21-16/h6,9,12,19H,5,7-8H2,1-4H3 1868.0;1868.0;1604.0;1156.0;1056.0;796.0 2 121.0276:C([C])(=[C])[C][C]([C][C]=O)[O];121.0385:C([C])(=[C])[C][C]([C][C]=O)[O];122.035:[C]([C])=C(C([C])=O)[C]([C])[O];149.0228:C1([C])=C(C([C])=O)[C]([C])OC1=O;150.0283:C1([C])=C(C([C])=O)[C]([C])OC1=O;167.0346:C1([C])=C(C([C])=O)C([C])([O])OC1=O 294.14672380400003 CNP0122197 C16H22O5 121.0276:[C7H7O2-2H]+;121.0385:[C7H7O2-2H]+;122.035:[C7H8O2-2H]+;149.0228:[C8H6O3-H]+;150.0283:[C8H6O3]+;167.0346:[C8H8O4-H]+ UHFFFAOYSA HUMMQJKQFLFFLC 84.17743578263205 121.0276_184.6;121.0385_130.3;122.035_47.8;149.0228_999.0;150.0283_65.2;167.0346_72.8 6 10 763 763_CNP0122197 0.4227506293719408 0.5508520904152278 InChI=1S/C16H22O5/c1-11(2)8-15(17)21-7-5-6-12-9-13(19-3)16(18)14(10-12)20-4/h5-6,9-11,18H,7-8H2,1-4H3 708.0;708.0;708.0;1172.0;1072.0 2 121.0276:[c]1[c][c]c(c([c]1)O[C])[O];121.0385:[c]1[c][c]c(c([c]1)O[C])[O];122.035:[c]1[c][c]c(c([c]1)O[C])[O];149.0228:c1([C])[c]c(c(c([c]1)O[C])[O])[O];150.0283:c1([C])[c]c(c(c([c]1)O[C])[O])[O] 294.14672380400003 CNP0228005 C16H22O5 121.0276:[C7H5O2]+;121.0385:[C7H5O2]+;122.035:[C7H5O2]+H+;149.0228:[C8H7O3-2H]+;150.0283:[C8H7O3-H]+ UHFFFAOYSA QVYYGDXCPIKHMK 81.4460199987433 121.0276_184.6;121.0385_130.3;122.035_47.8;149.0228_999.0;150.0283_65.2 5 10 763 763_CNP0228005 0.4176876455626755 0.5481889071092413 InChI=1S/C16H22O5/c1-3-4-5-6-7-8-9-13(18)15-10-14(20-2)12(11-17)16(19)21-15/h10-11H,3-9H2,1-2H3 1520.0;1256.0;1156.0;696.0;908.0 2 122.035:[C]([C])C([c][c][c]O[C])=O;149.0228:[c]([C]=O)c([c][c]C([C])=O)O[C];150.0283:[c]([C]=O)c([c][c]C([C])=O)O[C];167.0346:C([C])(c1[c]c([c]c(=O)o1)O[C])=O;189.006:[C]([C])[C]C(c1[c][c]c([C]=O)c(=O)o1)=O 294.14672380400003 CNP0311739 C16H22O5 122.035:[C7H8O2-2H]+;149.0228:[C8H7O3-2H]+;150.0283:[C8H7O3-H]+;167.0346:[C8H6O4]+H+;189.006:[C10H7O4-2H]+ UHFFFAOYSA VVCPRCFVJOHOJL 81.0522560744997 122.035_47.8;149.0228_999.0;150.0283_65.2;167.0346_72.8;189.006_55.4 5 10 763 763_CNP0311739 0.4072002071561792 0.5480605626401134 InChI=1S/C16H22O5/c1-8-5-12(11(4)18)14(19)13-6-9(2)16(20,7-10(3)17)21-15(8)13/h5,9-10,17,19-20H,6-7H2,1-4H3 2132.0;1056.0;1056.0;1056.0;1056.0;1056.0 2 91.0543:[c]([C])[c][c][C][C][C];121.0276:c1([C])[c][c]c([c]c1[O])[O];121.0385:c1([C])[c][c]c([c]c1[O])[O];122.035:c1([C])[c][c]c([c]c1[O])[O];149.0228:[c]1[c]c(C([C])=O)c([c]c1[O])[O];150.0283:[c]1[c]c(C([C])=O)c([c]c1[O])[O] 294.14672380400003 CNP0351291 C16H22O5 91.0543:[C7H9-2H]+;121.0276:[C7H5O2]+;121.0385:[C7H5O2]+;122.035:[C7H5O2]+H+;149.0228:[C8H5O3]+;150.0283:[C8H5O3]+H+ UHFFFAOYSA XNTLHERMDDIUAI 81.03327975330349 91.0543_68.4;121.0276_184.6;121.0385_130.3;122.035_47.8;149.0228_999.0;150.0283_65.2 6 10 763 763_CNP0351291 0.41053063579402693 0.5025751538514805 InChI=1S/C14H21F3O3/c1-3-4-5-6-7-8-11(19)13(10(2)18)12(20)9-14(15,16)17/h19H,3-9H2,1-2H3 1455.0;1355.0;612.0;908.0 2 149.0228:[C]([C])[C]C([C]C(F)(F)F)=O;150.0283:[C]([C])[C]C([C]C(F)(F)F)=O;167.0346:C([C])([C]C([C]C(F)(F)F)=O)=O;189.006:C([C])(C(=[C][C])C([C]C(F)(F)F)=O)=O 294.144279192 CNP0177469 C14H21F3O3 149.0228:[C6H5F3O-H]+;150.0283:[C6H5F3O]+;167.0346:[C6H5F3O2]+H+;189.006:[C8H6F3O2-2H]+ UHFFFAOYSA ABIFULBZXIEFNE 74.30805245851823 149.0228_999.0;150.0283_65.2;167.0346_72.8;189.006_55.4 4 10 763 763_CNP0177469 0.3973927007771516 0.4929259431963902 InChI=1S/C16H22O5/c1-15(2)7-11(18)8-5-10(17)14-9(13(8)21-15)6-12(20-14)16(3,4)19/h6,10,12,14,17,19H,5,7H2,1-4H3 1244.0;1244.0;1144.0;1256.0;1156.0 2 121.0276:C=1([C])C([C][C]([C])O[C]1)=O;121.0385:C=1([C])C([C][C]([C])O[C]1)=O;122.035:C=1([C])C([C][C]([C])O[C]1)=O;149.0228:[C]=1[C][C]([C]2C(=[C][C]O2)C1[O])[O];150.0283:[C]=1[C][C]([C]2C(=[C][C]O2)C1[O])[O] 294.14672380400003 CNP0155963 C16H22O5 121.0276:[C7H7O2-2H]+;121.0385:[C7H7O2-2H]+;122.035:[C7H7O2-H]+;149.0228:[C8H7O3-2H]+;150.0283:[C8H7O3-H]+ UHFFFAOYSA JYXSZFDEOPSZCU 72.88137219777133 121.0276_184.6;121.0385_130.3;122.035_47.8;149.0228_999.0;150.0283_65.2 5 10 763 763_CNP0155963 0.3938793290883725 0.4688918862707475 InChI=1S/C16H22O5/c1-4-11(3)16(20)15-13(18)7-12(8-14(15)19)21-6-5-10(2)9-17/h5,7-8,11,17-19H,4,6,9H2,1-3H3 1772.0;1160.0;1060.0;696.0 2 122.035:[C]([C])([C])C([c]c([c])[O])=O;149.0228:[C]([C])Oc1[c]c([c]c([c]1)[O])[O];150.0283:[C]([C])Oc1[c]c([c]c([c]1)[O])[O];167.0346:c1([c]c(c(c([c]1)[O])[C]=O)[O])O[C] 294.14672380400003 CNP0333545 C16H22O5 122.035:[C7H8O2-2H]+;149.0228:[C8H7O3-2H]+;150.0283:[C8H7O3-H]+;167.0346:[C8H6O4]+H+ UHFFFAOYSA UAUIMUAUJLWUSY 69.32782612782486 122.035_47.8;149.0228_999.0;150.0283_65.2;167.0346_72.8 4 10 763 763_CNP0333545 0.3942975471268535 0.4377513774911953 InChI=1S/C16H22O5/c1-11(2)8-15(17)21-7-6-12-9-13(18-3)16(20-5)14(10-12)19-4/h6-7,9-11H,8H2,1-5H3 1672.0;1672.0;1572.0;1772.0;908.0 2 121.0276:[C](=[C]c([c])[c])OC([C])=O;121.0385:[C](=[C]c([c])[c])OC([C])=O;122.035:[C](=[C]c([c])[c])OC([C])=O;149.0228:[C](=[C]c([c])[c][c]O[C])O[C]=O;150.0283:[c]1[c]c(c(c([c]1)O[C])O[C])[O] 294.14672380400003 CNP0075050 C16H22O5 121.0276:[C7H6O2-H]+;121.0385:[C7H6O2-H]+;122.035:[C7H6O2]+;149.0228:[C8H7O3-2H]+;150.0283:[C8H8O3-2H]+ UHFFFAOYSA UEVKJUWORXCMBU 64.72355840340063 121.0276_184.6;121.0385_130.3;122.035_47.8;149.0228_999.0;150.0283_65.2 5 10 763 763_CNP0075050 0.3836365621253714 0.4281339924501573 InChI=1S/C16H22O5/c1-8-5-6-10-15(20-10)7-16(19-4)11(9(2)13(18)21-16)12(17)14(8,15)3/h8,10,12,17H,5-7H2,1-4H3 1616.0;1256.0;1156.0;1504.0 2 122.035:C([C])(=[C][C]([C])O[C])[C]=O;149.0228:C1([C])=C([C])C([C])(O[C])OC1=O;150.0283:C1([C])=C([C])C([C])(O[C])OC1=O;167.0346:C1([C])=[C]C([C][C][O])(O[C])OC1=O 294.146723804 CNP0113863 C16H22O5 122.035:[C7H8O2-2H]+;149.0228:[C8H7O3-2H]+;150.0283:[C8H7O3-H]+;167.0346:[C8H8O4-H]+ UHFFFAOYSA VKSRFTYLBOIWHF 63.30158370634983 122.035_47.8;149.0228_999.0;150.0283_65.2;167.0346_72.8 4 10 763 763_CNP0113863 0.37899874045302034 0.4013132296107327 InChI=1S/C16H22O5/c1-16(2,20)13-6-11-10(7-17)4-9(8-21-3)5-12(11)14(18)15(13)19/h4-5,13,15,17,19-20H,6-8H2,1-3H3 1672.0;1672.0;1572.0;2120.0;1772.0 2 121.0276:[c]1[C][C][C](C(c1[c])=O)[O];121.0385:[c]1[C][C][C](C(c1[c])=O)[O];122.035:[c]1[C][C][C](C(c1[c])=O)[O];149.0228:c([c])([C][O])[c]c([c])C([C][O])=O;150.0283:[c]([C][O])c1[C][C][C](C([c]1)=O)[O] 294.146723804 CNP0421603 C16H22O5 121.0276:[C7H6O2-H]+;121.0385:[C7H6O2-H]+;122.035:[C7H6O2]+;149.0228:[C8H7O3-2H]+;150.0283:[C8H8O3-2H]+ UHFFFAOYSA DFFVBGFODVNOTR 59.33601032538161 121.0276_184.6;121.0385_130.3;122.035_47.8;149.0228_999.0;150.0283_65.2 5 10 763 763_CNP0421603 0.38731577072448503 0.3903737377970186 InChI=1S/C19H21NO2/c1-2-3-4-5-15-6-8-16(9-7-15)14-20-18-12-10-17(11-13-18)19(21)22/h6-14H,2-5H2,1H3,(H,21,22)/p-1 696.0;305.0;305.0;405.0;1784.0 2 91.0543:[c]1[c]c([C])[c][c][c]1;121.0276:[c]1[c]c([c][c][c]1)C([O-])=O;121.0385:[c]1[c]c([c][c][c]1)C([O-])=O;122.035:[c]1[c]c([c][c][c]1)C([O-])=O;167.0346:[c]1[c]c([c][c]c1N=[C]c([c])[c])[C]=O 294.14995245991 CNP0067700 C19H20NO2- 91.0543:[C7H6]+H+;121.0276:[C7H4O2]+H+;121.0385:[C7H4O2]+H+;122.035:[C7H4O2+H]+H+;167.0346:[C11H7NO-2H]+ UHFFFAOYSA LTJCCZKZCKWXTD 57.71855604947203 91.0543_68.4;121.0276_184.6;121.0385_130.3;122.035_47.8;167.0346_72.8 5 10 763 763_CNP0067700 0.3767320036529704 0.3728097725513736 InChI=1S/C16H22O5/c1-8-4-5-11-16(2,21-11)7-10-12-9(6-8)20-15(18-3)13(12)14(17)19-10/h6,9-13,15H,4-5,7H2,1-3H3 1520.0;1420.0;1420.0 2 149.0228:[C]1([C])[C]2[C]([C])OC([C]2[C]O1)=O;150.0283:[C]1([C])[C]2[C]([C])OC([C]2[C]O1)=O;167.0346:[C]1([C])[C]2[C]([C])OC([C]2[C]([O])O1)=O 294.14672380400003 CNP0426075 C16H22O5 149.0228:[C8H7O3-2H]+;150.0283:[C8H7O3-H]+;167.0346:[C8H8O4-H]+ UHFFFAOYSA TUUBFKVUAKIOMJ 55.12164284982214 149.0228_999.0;150.0283_65.2;167.0346_72.8 3 10 763 763_CNP0426075 0.3652689159424613 0.3375212521196525 InChI=1S/C16H22O5/c1-5-6-7-8-9-16(3)14(20-4)13(15(19)21-16)12(18)10-11(2)17/h6-9,11,17H,5,10H2,1-4H3 1256.0;1244.0;1244.0;1144.0;896.0;796.0 2 91.0543:[C]([C])=[C][C]=[C][C][C];121.0276:[C](=[C])[C]=[C][C]([C])O[C]=O;121.0385:[C](=[C])[C]=[C][C]([C])O[C]=O;122.035:[C](=[C])[C]=[C][C]([C])O[C]=O;150.0283:[C](=[C])C1([C])C(=[C]C(=O)O1)O[C];167.0346:C([C])(C1=C([C]([C])OC1=O)O[C])=O 294.14672380400003 CNP0214452 C16H22O5 91.0543:[C7H9-2H]+;121.0276:[C7H7O2-2H]+;121.0385:[C7H7O2-2H]+;122.035:[C7H7O2-H]+;150.0283:[C8H8O3-2H]+;167.0346:[C8H8O4-H]+ UHFFFAOYSA CPIMNNFJQVMYNM 49.904072487800754 91.0543_68.4;121.0276_184.6;121.0385_130.3;122.035_47.8;150.0283_65.2;167.0346_72.8 6 10 763 763_CNP0214452 0.3515664035376034 0.3367900092962019 InChI=1S/C16H22O5/c1-5-6-7-8-9-16(3)14(19)13(15(20-4)21-16)12(18)10-11(2)17/h6-9,11,17H,5,10H2,1-4H3 1256.0;1256.0;1256.0;1156.0;896.0;796.0 2 91.0543:[C]([C])=[C][C]=[C][C][C];121.0276:[C](=[C])[C]=[C]C([C])([C]=O)[O];121.0385:[C](=[C])[C]=[C]C([C])([C]=O)[O];122.035:[C](=[C])[C]=[C]C([C])([C]=O)[O];150.0283:[C](=[C])C1([C])C([C]=C(O[C])O1)=O;167.0346:C([C])(C=1C([C]([C])OC1O[C])=O)=O 294.146723804 CNP0136718 C16H22O5 91.0543:[C7H9-2H]+;121.0276:[C7H7O2-2H]+;121.0385:[C7H7O2-2H]+;122.035:[C7H7O2-H]+;150.0283:[C8H8O3-2H]+;167.0346:[C8H8O4-H]+ UHFFFAOYSA MIJOUROEQMOJOM 49.795954866648025 91.0543_68.4;121.0276_184.6;121.0385_130.3;122.035_47.8;150.0283_65.2;167.0346_72.8 6 10 763 763_CNP0136718 0.3502079654930216 0.298839311937277 InChI=1S/C16H22O5/c1-7-6-12-13(8(2)16(19)21-12)15(20-9(3)17)14-10(7)4-5-11(14)18/h7,10-15,18H,2,4-6H2,1,3H3 1244.0;1244.0;1144.0;1616.0;796.0 2 121.0276:[C][C][C]1[C]C(=[C])C(=O)O1;121.0385:[C][C][C]1[C]C(=[C])C(=O)O1;122.035:[C][C][C]1[C]C(=[C])C(=O)O1;150.0283:C(=[C])([C]([C])[C]OC([C])=O)[C]=O;167.0346:C1(=[C])[C]([C]OC1=O)[C]OC([C])=O 294.14672380400003 CNP0148013 C16H22O5 121.0276:[C7H7O2-2H]+;121.0385:[C7H7O2-2H]+;122.035:[C7H7O2-H]+;150.0283:[C8H8O3-2H]+;167.0346:[C8H8O4-H]+ UHFFFAOYSA PQVLWVOSCRPJHS 44.18476937812363 121.0276_184.6;121.0385_130.3;122.035_47.8;150.0283_65.2;167.0346_72.8 5 10 763 763_CNP0148013 0.348852174419892 0.2921426509334399 InChI=1S/C16H22O5/c1-6-12(17)11-9-13(19-4)15(16(20-5)14(11)18)21-8-7-10(2)3/h7,9,18H,6,8H2,1-5H3 1684.0;1684.0;1584.0;908.0;808.0 2 121.0276:[C]([C])C(c([c])c([c])[O])=O;121.0385:[C]([C])C(c([c])c([c])[O])=O;122.035:[C]([C])C(c([c])c([c])[O])=O;150.0283:[c]1[c]c([c]c(c1[O])O[C])O[C];167.0346:[c]1[c]c(c(c(c1[O])O[C])[O])O[C] 294.14672380400003 CNP0203322 C16H22O5 121.0276:[C7H6O2-H]+;121.0385:[C7H6O2-H]+;122.035:[C7H6O2]+;150.0283:[C8H8O3-2H]+;167.0346:[C8H8O4-H]+ UHFFFAOYSA JUSMZRRESVHMEM 43.194637189223 121.0276_184.6;121.0385_130.3;122.035_47.8;150.0283_65.2;167.0346_72.8 5 10 763 763_CNP0203322 0.34172058256498317 0.2625925514740589 InChI=1S/C16H22O5/c1-11(2)8-15(18)21-16-13(19-3)9-12(6-5-7-17)10-14(16)20-4/h5-6,9-11,17H,7-8H2,1-4H3 1784.0;1784.0;1684.0;908.0;1672.0 2 121.0276:[C](=[C][C][O])c([c])[c][c][O];121.0385:[C](=[C][C][O])c([c])[c][c][O];122.035:[C](=[C][C][O])c([c])[c][c][O];150.0283:[c]1[c]c(c(c([c]1)O[C])[O])O[C];167.0346:c([c])(c(c([c])O[C])O[C]=O)O[C] 294.14672380400003 CNP0116724 C16H22O5 121.0276:[C7H7O2-2H]+;121.0385:[C7H7O2-2H]+;122.035:[C7H7O2-H]+;150.0283:[C8H8O3-2H]+;167.0346:[C8H8O4-H]+ UHFFFAOYSA HECMRIDJJHPGEL 38.82551881169371 121.0276_184.6;121.0385_130.3;122.035_47.8;150.0283_65.2;167.0346_72.8 5 10 763 763_CNP0116724 0.3323770790883469 0.2625925514740589 InChI=1S/C16H22O5/c1-5-11(2)16(18)21-15-13(19-3)9-12(7-6-8-17)10-14(15)20-4/h6-7,9-11,17H,5,8H2,1-4H3 1784.0;1784.0;1684.0;908.0;1672.0 2 121.0276:[C](=[C][C][O])c([c])[c][c][O];121.0385:[C](=[C][C][O])c([c])[c][c][O];122.035:[C](=[C][C][O])c([c])[c][c][O];150.0283:[c]1[c]c(c(c([c]1)O[C])[O])O[C];167.0346:c([c])(c(c([c])O[C])O[C]=O)O[C] 294.14672380400003 CNP0408945 C16H22O5 121.0276:[C7H7O2-2H]+;121.0385:[C7H7O2-2H]+;122.035:[C7H7O2-H]+;150.0283:[C8H8O3-2H]+;167.0346:[C8H8O4-H]+ UHFFFAOYSA YARZERWURXDEBP 38.82551881169371 121.0276_184.6;121.0385_130.3;122.035_47.8;150.0283_65.2;167.0346_72.8 5 10 763 763_CNP0408945 0.3323770790883469 0.2380492446178365 InChI=1S/C16H22O5/c1-8(2)5-6-15-13-10(7-11(17)14(15)20-15)12(18)16(19,21-13)9(3)4/h5,10-11,13-14,17,19H,3,6-7H2,1-2,4H3 1156.0;1156.0;1056.0;1244.0 2 121.0276:C(=[C])([C])[C]1C([C][C]O1)=O;121.0385:C(=[C])([C])[C]1C([C][C]O1)=O;122.035:C(=[C])([C])[C]1C([C][C]O1)=O;167.0346:[C](=[C])C1(C([C]([C][C][O])[C]O1)=O)[O] 294.14672380400003 CNP0276040 C16H22O5 121.0276:[C7H6O2-H]+;121.0385:[C7H6O2-H]+;122.035:[C7H6O2]+;167.0346:[C8H9O4-2H]+ UHFFFAOYSA XPXSAYHDFXLORU 35.19667779279082 121.0276_184.6;121.0385_130.3;122.035_47.8;167.0346_72.8 4 10 763 763_CNP0276040 0.32592910672858255 0.2375210426888351 InChI=1S/C16H22O5/c1-7-5-9-12(8(2)15(19)21-9)14(18)16(3)11(17)6-10(20-4)13(7)16/h7,9-10,12-14,18H,2,5-6H2,1,3-4H3 1056.0;1056.0;1056.0;1504.0 2 121.0276:C1(=[C])[C]([C]([C])OC1=O)[C];121.0385:C1(=[C])[C]([C]([C])OC1=O)[C];122.035:C1(=[C])[C]([C]([C])OC1=O)[C];167.0346:C(=[C])([C][C]([C]([C])[C]=O)[O])C(=O)[O] 294.14672380400003 CNP0103300 C16H22O5 121.0276:[C7H5O2]+;121.0385:[C7H5O2]+;122.035:[C7H5O2]+H+;167.0346:[C8H8O4-H]+ UHFFFAOYSA FAIKGOKPMORPNZ 35.118580703533354 121.0276_184.6;121.0385_130.3;122.035_47.8;167.0346_72.8 4 10 763 763_CNP0103300 0.33320246516428387 0.2339646949620096 InChI=1S/C19H20NO2/c1-14-18-6-4-3-5-15(18)11-12-20(14)13-19(21)16-7-9-17(22-2)10-8-16/h3-10H,11-13H2,1-2H3/q+1 696.0;708.0;708.0;808.0 2 91.0543:[c]1[c][c]c([C])[c][c]1;121.0276:[c]1[c]c([c][c]c1[O])[C]=O;121.0385:[c]1[c]c([c][c]c1[O])[C]=O;122.035:[c]1[c]c([c][c]c1[O])[C]=O 294.14885530009 CNP0408300 C19H20NO2+ 91.0543:[C7H6]+H+;121.0276:[C7H4O2]+H+;121.0385:[C7H4O2]+H+;122.035:[C7H4O2+H]+H+ UHFFFAOYSA LFQLTVBCOREVDT 34.59275830379774 91.0543_68.4;121.0276_184.6;121.0385_130.3;122.035_47.8 4 10 763 763_CNP0408300 0.323504092008499 0.2231862917489608 InChI=1S/C16H22O5/c1-9-4-5-10-11(8-20-3)14(18)21-13(10)15(2)12(17)6-7-16(9,15)19/h6-7,9-11,13,19H,4-5,8H2,1-3H3 1244.0;1244.0;1144.0;1656.0 2 121.0276:[C]1=[C]C([C]([C])C1([C])[O])=O;121.0385:[C]1=[C]C([C]([C])C1([C])[O])=O;122.035:[C]1=[C]C([C]([C])C1([C])[O])=O;167.0346:C([C])(C([C])([C]O[C]=O)[C]([C])[O])=O 294.146723804 CNP0318967 C16H22O5 121.0276:[C7H7O2-2H]+;121.0385:[C7H7O2-2H]+;122.035:[C7H7O2-H]+;167.0346:[C8H7O4]+ UHFFFAOYSA TXAXADLFLKZOFL 32.99912171982332 121.0276_184.6;121.0385_130.3;122.035_47.8;167.0346_72.8 4 10 763 763_CNP0318967 0.32888828929592073 0.2199209130918789 InChI=1S/C16H22O5/c1-8(17)9-4-5-16(2)11(9)6-10-14(19)13(20-3)7-12(18)15(10)21-16/h9,11-13,18H,4-7H2,1-3H3 1168.0;1168.0;1068.0;1268.0 2 121.0276:[C]1[C][C](C([C]=[C]1)=O)O[C];121.0385:[C]1[C][C](C([C]=[C]1)=O)O[C];122.035:[C]1[C][C](C([C]=[C]1)=O)O[C];150.0283:C=1([C])C([C]([C][C]C1[O])O[C])=O 294.146723804 CNP0429592 C16H22O5 121.0276:[C7H6O2-H]+;121.0385:[C7H6O2-H]+;122.035:[C7H6O2]+;150.0283:[C8H8O3-2H]+ UHFFFAOYSA HPHXHLSWOFZEGM 32.516320437889924 121.0276_184.6;121.0385_130.3;122.035_47.8;150.0283_65.2 4 10 763 763_CNP0429592 0.3213589345817925 0.2062817151683477 InChI=1S/C16H22O5/c1-7-13(21-18)9(2)8-10(3)15-11(4)14(17)12(5)16(19-6)20-15/h8,13,18H,2,7H2,1,3-6H3 708.0;708.0;708.0 2 121.0276:c1([C])c(c([C])[c]o[c]1)=O;121.0385:c1([C])c(c([C])[c]o[c]1)=O;122.035:c1([C])c(c([C])[c]o[c]1)=O 294.14672380400003 CNP0258249 C16H22O5 121.0276:[C7H5O2]+;121.0385:[C7H5O2]+;122.035:[C7H5O2]+H+ UHFFFAOYSA WEZSZDDFETVTDK 30.49970217288637 121.0276_184.6;121.0385_130.3;122.035_47.8 3 10 763 763_CNP0258249 0.3110211894723097 0.1996551837476641 InChI=1S/C16H22O5/c1-9(14(19)6-10(2)18)5-13-12(8-17)7-15(20)11(3)16(13)21-4/h6-7,9,17,19-20H,5,8H2,1-4H3 1784.0;1784.0;1684.0;896.0 2 121.0276:c([C])(c([c][c][C][O])[O])[c];121.0385:c([C])(c([c][c][C][O])[O])[c];122.035:c([C])(c([c][c][C][O])[O])[c];150.0283:c1([c]c([c]c([c]1)O[C])[O])[C][O] 294.14672380400003 CNP0074082 C16H22O5 121.0276:[C7H7O2-2H]+;121.0385:[C7H7O2-2H]+;122.035:[C7H7O2-H]+;150.0283:[C8H8O3-2H]+ UHFFFAOYSA VMNFFGLULPDOOU 29.519938966025386 121.0276_184.6;121.0385_130.3;122.035_47.8;150.0283_65.2 4 10 763 763_CNP0074082 0.3180204351116721 0.1996551837476641 InChI=1S/C16H22O5/c1-9(14(19)6-10(2)18)5-13-12(8-17)7-15(20)11(3)16(13)21-4/h6-7,9,17-18,20H,5,8H2,1-4H3 1784.0;1784.0;1684.0;896.0 2 121.0276:c([C])(c([c][c][C][O])[O])[c];121.0385:c([C])(c([c][c][C][O])[O])[c];122.035:c([C])(c([c][c][C][O])[O])[c];150.0283:c1([c]c([c]c([c]1)O[C])[O])[C][O] 294.146723804 CNP0198154 C16H22O5 121.0276:[C7H7O2-2H]+;121.0385:[C7H7O2-2H]+;122.035:[C7H7O2-H]+;150.0283:[C8H8O3-2H]+ UHFFFAOYSA GHENSWMBRZVEED 29.519938966025386 121.0276_184.6;121.0385_130.3;122.035_47.8;150.0283_65.2 4 10 763 763_CNP0198154 0.3179267461104622 0.1850824523529348 InChI=1S/C16H22O5/c1-9(17)11-12-10(7-8-16(2,3)21-12)13(18-4)15(20-6)14(11)19-5/h7-9,17H,1-6H3 2044.0;2132.0;2132.0;2032.0;2132.0 2 91.0543:[C](=[C][c][c])[C]([C])[C];121.0276:[C]=[C][c]c([c][C]([C])[O])[O];121.0385:[C]=[C][c]c([c][C]([C])[O])[O];122.035:[C]=[C][c]c([c][C]([C])[O])[O];150.0283:[C]=[C]c([c][O])c([c]O[C])O[C] 294.14672380400003 CNP0272374 C16H22O5 91.0543:[C7H8-H]+;121.0276:[C7H7O2-2H]+;121.0385:[C7H7O2-2H]+;122.035:[C7H7O2-H]+;150.0283:[C8H8O3-2H]+ UHFFFAOYSA JYLYLBHQYOCRFQ 27.365293475405988 91.0543_68.4;121.0276_184.6;121.0385_130.3;122.035_47.8;150.0283_65.2 5 10 763 763_CNP0272374 0.3080468173835294 0.1787318073016087 InChI=1S/C17H18N4O/c1-2-5-13(6-3-1)9-18-10-14-11-22-12-16-20-15-7-4-8-19-17(15)21(14)16/h1-8,14,18H,9-12H2 305.0;1889.0;1573.0;1889.0 2 91.0543:[c]1[c][c][c]c([c]1)[C];121.0276:c1([C][O])n[c]c(n[c])n1;121.0385:[C]1[C]O[C]c2n[c][c]n12;122.035:c1([C][O])n[c]c(n[c])n1 294.148061196 CNP0294277 C17H18N4O 91.0543:[C7H7]+;121.0276:[C5H3N3O]+;121.0385:[C6H5N2O]+;122.035:[C5H3N3O]+H+ UHFFFAOYSA ZUSZUOXVUADEQT 26.4263213395912 91.0543_68.4;121.0276_184.6;121.0385_130.3;122.035_47.8 4 10 763 763_CNP0294277 0.302728716352646 0.1783683342669675 InChI=1S/C16H22O5/c1-9-10(2)15(20)12(11(3)14(9)19)5-7-16(4,21)8-6-13(17)18/h21H,5-8H2,1-4H3,(H,17,18) 1903.0;1244.0;1244.0;1144.0 2 91.0543:C([C])(=[C][C])[C][C][C];121.0276:[C][C]C(=C([C])[C]=O)[C]=O;121.0385:[C][C]C(=C([C])[C]=O)[C]=O;122.035:[C][C]C(=C([C])[C]=O)[C]=O 294.14672380400003 CNP0162107 C16H22O5 91.0543:[C7H9-2H]+;121.0276:[C7H7O2-2H]+;121.0385:[C7H7O2-2H]+;122.035:[C7H7O2-H]+ UHFFFAOYSA LRYFTDGIIUTFFA 26.37258017646685 91.0543_68.4;121.0276_184.6;121.0385_130.3;122.035_47.8 4 10 763 763_CNP0162107 0.31575416150578056 0.1711682551017836 InChI=1S/C16H22O5/c1-16(2,20)12-6-11-9(7-17)4-5-10(8-21-3)13(11)15(19)14(12)18/h4-5,12,14,17-18,20H,6-8H2,1-3H3 2120.0;2120.0;2020.0;1772.0 2 121.0276:[c]([C]O[C])c([c][C])[C]=O;121.0385:[c]([C]O[C])c([c][C])[C]=O;122.035:[c]([C]O[C])c([c][C])[C]=O;150.0283:[c]([C][O])c1[C][C][C](C([c]1)=O)[O] 294.146723804 CNP0321148 C16H22O5 121.0276:[C7H7O2-2H]+;121.0385:[C7H7O2-2H]+;122.035:[C7H7O2-H]+;150.0283:[C8H8O3-2H]+ UHFFFAOYSA KUYOFDPEDWRHRH 25.30801529256479 121.0276_184.6;121.0385_130.3;122.035_47.8;150.0283_65.2 4 10 763 763_CNP0321148 0.32778375749454686 0.1709441815853525 InChI=1S/C16H22O5/c1-7-6-12-13(8(2)16(19)21-12)15(18)14-10(7)4-5-11(14)20-9(3)17/h7,10-15,18H,2,4-6H2,1,3H3 1056.0;1056.0;1056.0 2 121.0276:C1(=[C])[C]([C]([C])OC1=O)[C];121.0385:C1(=[C])[C]([C]([C])OC1=O)[C];122.035:C1(=[C])[C]([C]([C])OC1=O)[C] 294.14672380400003 CNP0157421 C16H22O5 121.0276:[C7H5O2]+;121.0385:[C7H5O2]+;122.035:[C7H5O2]+H+ UHFFFAOYSA HJMKZIGEGUFLFR 25.274884990587204 121.0276_184.6;121.0385_130.3;122.035_47.8 3 10 763 763_CNP0157421 0.31572610797021733 0.1691690874886211 InChI=1S/C17H18N4O/c1-11-13(19-10-18-11)9-21-8-7-15-16(17(21)22)12-5-3-4-6-14(12)20(15)2/h3-6,10H,7-9H2,1-2H3,(H,18,19) 1101.0;1101.0;1001.0 2 121.0276:c1([C][N][C]=O)[c]n[c]n1;121.0385:c1([C][N][C]=O)[c]n[c]n1;122.035:c1([C][N][C]=O)[c]n[c]n1 294.148061196 CNP0158031 C17H18N4O 121.0276:[C5H4N3O-H]+;121.0385:[C5H4N3O-H]+;122.035:[C5H4N3O]+ UHFFFAOYSA JSWZEAMFRNKZNL 25.012429148415382 121.0276_184.6;121.0385_130.3;122.035_47.8 3 10 763 763_CNP0158031 0.2995363713584504 0.1660891574520709 InChI=1S/C16H22O5/c1-10-13-7-6-12(16(19)20-2)5-3-4-11(9-17)8-14(13)21-15(10)18/h5,11,13-14,17H,1,3-4,6-9H2,2H3 1144.0;1144.0;1044.0 2 121.0276:C1(=[C])[C][C]([C][C])OC1=O;121.0385:C1(=[C])[C][C]([C][C])OC1=O;122.035:C1(=[C])[C][C]([C][C])OC1=O 294.14672380400003 CNP0156344 C16H22O5 121.0276:[C7H6O2-H]+;121.0385:[C7H6O2-H]+;122.035:[C7H6O2]+ UHFFFAOYSA WMFALZHZUSDAPF 24.55704729961 121.0276_184.6;121.0385_130.3;122.035_47.8 3 10 763 763_CNP0156344 0.3192113958719124 0.1658565867505384 InChI=1S/C12H18N6O3/c13-10-9-11(18(7-14-10)5-8(20)6-19)16-12(15-9)17-1-3-21-4-2-17/h7-8,19-20H,1-6,13H2 1326.0;1531.0;1531.0;1531.0 2 91.0543:[C]([C][n])([C][O])[O];121.0276:c1(c(-c([n])n[c]n1)[n])[N];121.0385:c1(c(-c([n])n[c]n1)[n])[N];122.035:c1(c(-c([n])n[c]n1)[n])[N] 294.144038436 CNP0357950 C12H18N6O3 91.0543:[C3H7NO2+H]+H+;121.0276:[C4H3N5]+;121.0385:[C4H3N5]+;122.035:[C4H3N5]+H+ UHFFFAOYSA FIDXOFVXFWRKBH 24.522660649658548 91.0543_68.4;121.0276_184.6;121.0385_130.3;122.035_47.8 4 10 763 763_CNP0357950 0.2963284221683893 0.1652605015564626 InChI=1S/C16H22O5/c1-6-5-8-10(7(2)14(18)20-8)16(4,19)15(3)9(6)11-12(21-11)13(15)17/h6,8-13,17,19H,2,5H2,1,3-4H3 1156.0;1156.0;1056.0 2 121.0276:C1(=[C])[C]([C]OC1=O)[C][C];121.0385:C1(=[C])[C]([C]OC1=O)[C][C];122.035:C1(=[C])[C]([C]OC1=O)[C][C] 294.14672380400003 CNP0121761 C16H22O5 121.0276:[C7H6O2-H]+;121.0385:[C7H6O2-H]+;122.035:[C7H6O2]+ UHFFFAOYSA NFIRGWLTBKLXMU 24.43452670684087 121.0276_184.6;121.0385_130.3;122.035_47.8 3 10 763 763_CNP0121761 0.3131832060850872 0.1652605015564626 InChI=1S/C16H22O5/c1-14-5-3-6-15(2,13(19)20)10(14)4-7-16(9-17)11(14)8-12(18)21-16/h4,7,10-11,17H,3,5-6,8-9H2,1-2H3,(H,19,20) 1156.0;1156.0;1056.0 2 121.0276:[C](=[C])C1([C])[C][C]C(=O)O1;121.0385:[C](=[C])C1([C])[C][C]C(=O)O1;122.035:[C](=[C])C1([C])[C][C]C(=O)O1 294.146723804 CNP0135606 C16H22O5 121.0276:[C7H6O2-H]+;121.0385:[C7H6O2-H]+;122.035:[C7H6O2]+ UHFFFAOYSA OLPZVAKACBWEBK 24.43452670684087 121.0276_184.6;121.0385_130.3;122.035_47.8 3 10 763 763_CNP0135606 0.3161454581358465 0.1652605015564626 InChI=1S/C16H22O5/c1-8-11(17)12(18)16(20)6-9-5-14(2,13(19)21-4)7-10(9)15(8,16)3/h9-10,17,20H,5-7H2,1-4H3 1156.0;1156.0;1056.0 2 121.0276:C1([C])=[C]C([C]([C]1[C])[O])=O;121.0385:C1([C])=[C]C([C]([C]1[C])[O])=O;122.035:C1([C])=[C]C([C]([C]1[C])[O])=O 294.14672380400003 CNP0212974 C16H22O5 121.0276:[C7H6O2-H]+;121.0385:[C7H6O2-H]+;122.035:[C7H6O2]+ UHFFFAOYSA BZEAXBLCXACAHJ 24.43452670684087 121.0276_184.6;121.0385_130.3;122.035_47.8 3 10 763 763_CNP0212974 0.3127097440594824 0.1652605015564626 InChI=1S/C16H22O5/c1-14(13(18)19)6-3-7-15(2)11(14)5-4-10-9-21-12(17)8-16(10,15)20/h4,11,20H,3,5-9H2,1-2H3,(H,18,19) 1156.0;1156.0;1056.0 2 121.0276:[C][C]=C1[C]OC([C][C]1)=O;121.0385:[C][C]=C1[C]OC([C][C]1)=O;122.035:[C][C]=C1[C]OC([C][C]1)=O 294.146723804 CNP0297494 C16H22O5 121.0276:[C7H6O2-H]+;121.0385:[C7H6O2-H]+;122.035:[C7H6O2]+ UHFFFAOYSA HGTFPKUWRGLEDZ 24.43452670684087 121.0276_184.6;121.0385_130.3;122.035_47.8 3 10 763 763_CNP0297494 0.31599749018594814 0.1652605015564626 InChI=1S/C16H22O5/c1-11(7-13(18)20-4)5-6-16(19)14(2)8-12(17)9-15(16,3)21-10-14/h5-7,19H,8-10H2,1-4H3 1156.0;1156.0;1056.0 2 121.0276:[C](=[C]C([C])=[C][C]=O)[C][O];121.0385:[C](=[C]C([C])=[C][C]=O)[C][O];122.035:[C](=[C]C([C])=[C][C]=O)[C][O] 294.14672380400003 CNP0369371 C16H22O5 121.0276:[C7H6O2-H]+;121.0385:[C7H6O2-H]+;122.035:[C7H6O2]+ UHFFFAOYSA BGXJFSPEUCRBIH 24.43452670684087 121.0276_184.6;121.0385_130.3;122.035_47.8 3 10 763 763_CNP0369371 0.31093490297688897 0.1652605015564626 InChI=1S/C16H22O5/c1-14-5-3-6-15(2,13(18)19)10(14)4-7-16(20)9-21-12(17)8-11(14)16/h4,7,10-11,20H,3,5-6,8-9H2,1-2H3,(H,18,19) 1156.0;1156.0;1056.0 2 121.0276:[C](=[C])[C]1[C]OC([C][C]1)=O;121.0385:[C](=[C])[C]1[C]OC([C][C]1)=O;122.035:[C](=[C])[C]1[C]OC([C][C]1)=O 294.14672380400003 CNP0372189 C16H22O5 121.0276:[C7H6O2-H]+;121.0385:[C7H6O2-H]+;122.035:[C7H6O2]+ UHFFFAOYSA NVIADQMRRQMNGW 24.43452670684087 121.0276_184.6;121.0385_130.3;122.035_47.8 3 10 763 763_CNP0372189 0.3157950473244011 0.1636715836957963 InChI=1S/C19H20NO2/c1-20(2)8-7-13-10-16-19(22-11-21-16)18-14-6-4-3-5-12(14)9-15(20)17(13)18/h3-6,10,15H,7-9,11H2,1-2H3/q+1 696.0;1756.0;1756.0;1920.0 2 91.0543:[c]1[c][c]c([C])[c][c]1;121.0276:[c]1[c]c2c([c][c]1)O[C]O2;121.0385:[c]1[c]c2c([c][c]1)O[C]O2;122.035:[c]([C])[c]c1c([c])O[C]O1 294.14885530009 CNP0277663 C19H20NO2+ 91.0543:[C7H6]+H+;121.0276:[C7H3O2+H]+H+;121.0385:[C7H3O2+H]+H+;122.035:[C7H5O2]+H+ UHFFFAOYSA NXTWYDPQNKVDLP 24.199597879106665 91.0543_68.4;121.0276_184.6;121.0385_130.3;122.035_47.8 4 10 763 763_CNP0277663 0.29724125848208266 0.1603911440785278 InChI=1S/C19H19NO2/c1-20(2)10-9-14-11-17-19(22-12-21-17)18-15-6-4-3-5-13(15)7-8-16(14)18/h3-8,11H,9-10,12H2,1-2H3/p+1 1324.0;1672.0;1672.0;1629.0 2 91.0543:[c]1[c][c]c([c])[c][c]1;121.0276:[c]1[c]c2c([c][c]1)O[C]O2;121.0385:[c]1[c]c2c([c][c]1)O[C]O2;122.035:[C][C][c][c]c1[c]O[C]O1 294.14885530009 CNP0046040 C19H20NO2+ 91.0543:[C7H5+H]+H+;121.0276:[C7H3O2+H]+H+;121.0385:[C7H3O2+H]+H+;122.035:[C7H7O2-H]+ UHFFFAOYSA FXTBDJZGDJJCQU 23.714569764805923 91.0543_68.4;121.0276_184.6;121.0385_130.3;122.035_47.8 4 10 763 763_CNP0046040 0.29993604332732243 0.1595548970435963 InChI=1S/C16H22O5/c1-9(14(19)21-4)10-5-7-15(2)11(17)6-8-16(3,20)13(15)12(10)18/h6,8,10,12-13,18,20H,1,5,7H2,2-4H3 1244.0;1244.0;1144.0 2 121.0276:[C]1=[C]C([C][C]C1([C])[O])=O;121.0385:[C]1=[C]C([C][C]C1([C])[O])=O;122.035:[C]1=[C]C([C][C]C1([C])[O])=O 294.146723804 CNP0328304 C16H22O5 121.0276:[C7H7O2-2H]+;121.0385:[C7H7O2-2H]+;122.035:[C7H7O2-H]+ UHFFFAOYSA DDRDXSPTMJUOJG 23.590926787106447 121.0276_184.6;121.0385_130.3;122.035_47.8 3 10 763 763_CNP0328304 0.315207021839469 0.1566995681475979 InChI=1S/C16H22O5/c1-8-13-12-10(9(2)17)5-6-11(12)15(3,19)7-16(13,20-4)21-14(8)18/h10-12,19H,5-7H2,1-4H3 1616.0;1256.0;1244.0 2 122.035:C([C])(=[C][C]([C])O[C])[C]=O;150.0283:C1([C])=[C][C]([C][C]([C])[O])OC1=O;167.0346:[C]1=[C]C(=O)OC1([C][C]([C])[O])O[C] 294.146723804 CNP0245868 C16H22O5 122.035:[C7H8O2-2H]+;150.0283:[C8H8O3-2H]+;167.0346:[C8H9O4-2H]+ UHFFFAOYSA NUXHYFPLSZEUAG 23.168753251936263 122.035_47.8;150.0283_65.2;167.0346_72.8 3 10 763 763_CNP0245868 0.3076498543417976 0.1522763751865453 InChI=1S/C16H22O5/c1-9-8-15(3)10(2)4-5-12-16(15,21-12)7-6-11(17)13(9)20-14(18)19/h8,10,12-13H,4-7H2,1-3H3,(H,18,19) 1256.0;1256.0;1592.0 2 122.035:[C][C]C([C](C([C])=[C])[O])=O;150.0283:[C][C]C([C](C([C])=[C])O[C]=O)=O;167.0346:C([C])(=[C][C][C])[C]([C]=O)OC(=O)[O] 294.14672380400003 CNP0184183 C16H22O5 122.035:[C7H8O2-2H]+;150.0283:[C8H8O3-2H]+;167.0346:[C8H9O4-2H]+ UHFFFAOYSA ZTDAXDJMADMJGU 22.514763789733017 122.035_47.8;150.0283_65.2;167.0346_72.8 3 10 763 763_CNP0184183 0.308344760898426 0.1492038354793946 InChI=1S/C16H22O5/c1-9-11(17)6-16-8-21-14(20)10(16)4-3-5-12(16)15(9,2)7-13(18)19/h4,9,11-12,17H,3,5-8H2,1-2H3,(H,18,19) 1492.0;1492.0;1144.0 2 121.0276:C1(=[C])C(=O)O[C][C]1[C][C];121.0385:C1(=[C])C(=O)O[C][C]1[C][C];122.035:[C]([C])=C1C(=O)O[C][C]1[C] 294.146723804 CNP0367438 C16H22O5 121.0276:[C7H6O2-H]+;121.0385:[C7H6O2-H]+;122.035:[C7H7O2-H]+ UHFFFAOYSA BUXSYLUGTCIEAX 22.060474635185383 121.0276_184.6;121.0385_130.3;122.035_47.8 3 10 763 763_CNP0367438 0.31457012911022936 0.1457188221585941 InChI=1S/C16H22O5/c1-8-15(21-10(3)18)14(20)6-11-5-13(19)12(9(2)17)7-16(8,11)4/h5,8,14-15,19-20H,6-7H2,1-4H3 1592.0;1592.0;1144.0 2 121.0276:C([C])(C([C])=C([C]=[C])[O])=O;121.0385:C([C])(C([C])=C([C]=[C])[O])=O;122.035:C([C])([C]=C([C]=[C][C])[O])=O 294.14672380400003 CNP0136113 C16H22O5 121.0276:[C7H7O2-2H]+;121.0385:[C7H7O2-2H]+;122.035:[C7H7O2-H]+ UHFFFAOYSA DQUXTQMGQIEXIK 21.54519935610304 121.0276_184.6;121.0385_130.3;122.035_47.8 3 10 763 763_CNP0136113 0.3086395134359763 0.1449917388211799 InChI=1S/C16H22O5/c1-9-11-6-4-10(15(18)19-3)5-7-13-16(2,21-13)8-12(11)20-14(9)17/h4,9,11-13H,5-8H2,1-3H3 1520.0;1520.0;1420.0 2 121.0276:[C]([C][C][C]=O)[C]1[C]([C])O1;121.0385:[C]([C][C][C]=O)[C]1[C]([C])O1;122.035:[C]([C][C][C]=O)[C]1[C]([C])O1 294.14672380400003 CNP0110622 C16H22O5 121.0276:[C7H7O2-2H]+;121.0385:[C7H7O2-2H]+;122.035:[C7H7O2-H]+ UHFFFAOYSA LHKOMUOZSOOUEK 21.4376967341285 121.0276_184.6;121.0385_130.3;122.035_47.8 3 10 763 763_CNP0110622 0.309120274780362 0.1351299558926217 InChI=1S/C19H21NO2/c1-13(2)9-10-20-17-6-4-3-5-15(17)16-11-14(12-19(21)22)7-8-18(16)20/h3-8,11,13H,9-10,12H2,1-2H3,(H,21,22)/p-1 1673.0;2448.0;2448.0;2448.0 2 91.0543:[c]1[c]c([c][c][c]1)[C];121.0276:[c][c]c([c][c])[C]C(=O)[O-];121.0385:[c][c]c([c][c])[C]C(=O)[O-];122.035:[c][c]c([c][c])[C]C(=O)[O-] 294.14995245991 CNP0274296 C19H20NO2- 91.0543:[C7H5+H]+H+;121.0276:[C7H5O2]+;121.0385:[C7H5O2]+;122.035:[C7H5O2]+H+ UHFFFAOYSA HABBDZSFAWXNMA 19.979586683176034 91.0543_68.4;121.0276_184.6;121.0385_130.3;122.035_47.8 4 10 763 763_CNP0274296 0.29443976572558533 0.1139446350056788 InChI=1S/C17H18N4O/c1-12-19-20-17(22-12)15-6-7-21(11-15)10-13-8-14-4-2-3-5-16(14)18-9-13/h2-5,8-9,15H,6-7,10-11H2,1H3 1325.0;1158.0;1158.0 2 91.0543:[c]1[c][c]c([c])[c][c]1;121.0385:[C][C][C]([C])c1nn[c]o1;122.035:c1([C])nnc([C][C][N])o1 294.148061196 CNP0197426 C17H18N4O 91.0543:[C7H5+H]+H+;121.0385:[C6H7N2O-2H]+;122.035:[C5H6N3O-2H]+ UHFFFAOYSA LLYOKKLDAFZMLS 16.847239364067008 91.0543_68.4;121.0385_130.3;122.035_47.8 3 10 763 763_CNP0197426 0.2831494980829047 0.0974379264661805 InChI=1S/C16H22O5/c1-10(17)20-14-16(6-7-19-14)9-11-8-12(21-18)4-5-13(11)15(16,2)3/h6-8,12-14,18H,4-5,9H2,1-3H3 1256.0;1616.0;1856.0 2 91.0543:[C]1[C][C][C]=C([C])[C]1;122.035:[C]=[C][C]([C])[C]OC([C])=O;150.0283:[C]1=[C][C]([C][C])[C](O1)OC([C])=O 294.146723804 CNP0432946 C16H22O5 91.0543:[C7H9-2H]+;122.035:[C7H8O2-2H]+;150.0283:[C8H8O3-2H]+ UHFFFAOYSA PXCWZNWKOPOIHV 14.40664644046023 91.0543_68.4;122.035_47.8;150.0283_65.2 3 10 763 763_CNP0432946 0.2863895639087647 0.0952130020179218 InChI=1S/C16H22O5/c1-6-9-5-10(17)16(4,20)12(9)7(2)11-8(3)15(19)21-14(11)13(6)18/h7-8,10-12,14,17,20H,5H2,1-4H3 1592.0;1492.0 2 122.035:C([C])(=C([C][C][O])[C])[C]=O;167.0346:C([C])(=[C][C][C][O])C([C]O[C]=O)=O 294.14672380400003 CNP0138737 C16H22O5 122.035:[C7H8O2-2H]+;167.0346:[C8H8O4-H]+ UHFFFAOYSA NZKGAZQLFGBKRV 14.077681107911577 122.035_47.8;167.0346_72.8 2 10 763 763_CNP0138737 0.29462554843025773 0.0905860263783056 InChI=1S/C16H22O5/c1-11-12(2)14(9-10-16(18)20-4)21-13(11)7-5-6-8-15(17)19-3/h9-10H,5-8H2,1-4H3 1803.0;2298.0;1772.0 2 91.0543:[C]=[C][c]c([C])[c][C];122.035:[C](=[C]c([c][C])o)[C]O[C];150.0283:[C](=[C]c([c][C])o[c])C(=O)O[C] 294.146723804 CNP0169189 C16H22O5 91.0543:[C7H8-H]+;122.035:[C7H8O2-2H]+;150.0283:[C8H8O3-2H]+ UHFFFAOYSA AFLMTSRLMDIJJL 13.393561437613482 91.0543_68.4;122.035_47.8;150.0283_65.2 3 10 763 763_CNP0169189 0.28312199062992727 0.0860844904861651 InChI=1S/C12H18N6O3/c1-17(2)10-8-11(15-4-14-10)18(5-16-8)12-9(20)7(13)6(3-19)21-12/h4-7,9,12,19-20H,3,13H2,1-2H3 808.0;2021.0 2 91.0543:[C]([C][O])([C][N])[O];167.0346:[C]([C][O])O[C]([C][O])n1[c]n[c][c]1 294.144038436 CNP0172708 C12H18N6O3 91.0543:[C3H7NO2+H]+H+;167.0346:[C7H8N2O3-H]+ UHFFFAOYSA RYSMHWILUNYBFW 12.727988612029812 91.0543_68.4;167.0346_72.8 2 10 763 763_CNP0172708 0.2752231230544723 0.0786154232872438 InChI=1S/C16H22O5/c1-9-5-6-14(2)12(13(18)19)10-7-11(17)21-16(10,20-4)8-15(9,14)3/h7,9,12H,5-6,8H2,1-4H3,(H,18,19) 1056.0 2 167.0346:C1(=[C]C(=O)OC1([C])O[C])[C][C]=O 294.146723804 CNP0319799 C16H22O5 167.0346:[C8H6O4]+H+ UHFFFAOYSA FHINOWKIUBDLGU 11.623652607791817 167.0346_72.8 1 10 763 763_CNP0319799 0.2869126695467458 0.0648211242151451 InChI=1S/C16H22O5/c1-8-7-12(20-10(3)18)14-16(21-14)6-5-11(19)13(9(2)17)15(8,16)4/h8,12-14H,5-7H2,1-4H3 1592.0 2 167.0346:[C]([C][C]=O)[C]1[C]([C]OC([C])=O)O1 294.14672380400003 CNP0181461 C16H22O5 167.0346:[C8H9O4-2H]+ UHFFFAOYSA IKBJPCBQVRRWBQ 9.58410192323706 167.0346_72.8 1 10 763 763_CNP0181461 0.2817521199620958 0.0616472569807307 InChI=1S/C16H22O5/c1-9(17)11-12(18-4)10-7-8-16(2,3)21-13(10)15(20-6)14(11)19-5/h7-9,17H,1-6H3 2044.0;2132.0 2 91.0543:[C](=[C][c][c])[C]([C])[C];150.0283:[C]=[C][c]c(c([c]O[C])O[C])[O] 294.14672380400003 CNP0114378 C16H22O5 91.0543:[C7H8-H]+;150.0283:[C8H8O3-2H]+ UHFFFAOYSA UBNAMJCLZOWSTQ 9.11483102684703 91.0543_68.4;150.0283_65.2 2 10 763 763_CNP0114378 0.274060410929871 0.0603112253116367 InChI=1S/C16H22O5/c1-7-8-6-11-14(2,9-5-10(9)15(11,3)20-4)13(18)16(8,19)21-12(7)17/h9-11,13,18-19H,5-6H2,1-4H3 1856.0 2 167.0346:[C]1[C][C][C]([C])[C](C1([O])O[C]=O)[O] 294.146723804 CNP0272398 C16H22O5 167.0346:[C8H9O4-2H]+ UHFFFAOYSA ZLXLBWKCFVYRKD 8.9172925878843 167.0346_72.8 1 10 763 763_CNP0272398 0.28203545000443114 0.050824398086793 InChI=1S/C17H18N4O/c1-2-6-16-15(5-1)20-17-12-22-11-14(21(16)17)10-19-9-13-4-3-7-18-8-13/h1-8,14,19H,9-12H2 1572.0 2 121.0385:[C]1[C]O[C]c2n[c][c]n12 294.148061196 CNP0423225 C17H18N4O 121.0385:[C6H5N2O]+ UHFFFAOYSA VMTOOBGTQBAGBS 7.514621465592982 121.0385_130.3 1 10 763 763_CNP0423225 0.2673589990141927 0.0418082639685017 InChI=1S/C16H22O5/c1-16(14(19)10-21-15(16)20)13(18)9-12(17)8-7-11-5-3-2-4-6-11/h2-6,12-14,17-19H,7-10H2,1H3 348.0 2 91.0543:[c]1[c][c][c]c([c]1)[C] 294.14672380400003 CNP0280823 C16H22O5 91.0543:[C7H7]+ UHFFFAOYSA NRMJYZZFEFPLMR 6.181544488148507 91.0543_68.4 1 10 763 763_CNP0280823 0.2854421141969874 0.0292638088214162 InChI=1S/C16H22O5/c1-9-10-5-6-15(3,19)16(20-4)8-7-14(2,18)12(16)11(10)21-13(9)17/h7-8,10-12,18-19H,1,5-6H2,2-4H3 1492.0 2 122.035:[C](=[C])C(=O)O[C]([C][C])[C] 294.14672380400003 CNP0194187 C16H22O5 122.035:[C7H7O2-H]+ UHFFFAOYSA IBNRBFJYRCIDJG 4.326788987424669 122.035_47.8 1 10 763 763_CNP0194187 0.2751522163541149 0.0281398021452238 InChI=1S/C17H18N4O/c1-22-13-8-6-12(7-9-13)10-11-19-17-20-15-5-3-2-4-14(15)16(18)21-17/h2-9H,10-11H2,1H3,(H3,18,19,20,21) 808.0 2 91.0543:[c]1[c]c([c][c][c]1)[C] 294.148061196 CNP0111576 C17H18N4O 91.0543:[C7H5+H]+H+ UHFFFAOYSA UWNXTXSGQUZQGX 4.1605994207137975 91.0543_68.4 1 10 763 763_CNP0111576 0.2615180468263059 0.0281398021452238 InChI=1S/C17H18N4O/c1-22-15-9-5-2-6-12(15)10-11-19-17-20-14-8-4-3-7-13(14)16(18)21-17/h2-9H,10-11H2,1H3,(H3,18,19,20,21) 808.0 2 91.0543:[c]1[c][c]c([C])[c][c]1 294.148061196 CNP0398479 C17H18N4O 91.0543:[C7H5+H]+H+ UHFFFAOYSA UYRMINVREFMAIY 4.1605994207137975 91.0543_68.4 1 10 763 763_CNP0398479 0.2616265304431855 0.0281398021452238 InChI=1S/C17H18N4O/c1-22-13-6-4-5-12(11-13)9-10-19-17-20-15-8-3-2-7-14(15)16(18)21-17/h2-8,11H,9-10H2,1H3,(H3,18,19,20,21) 808.0 2 91.0543:[c]1[c][c][c][c]c1[C] 294.148061196 CNP0422806 C17H18N4O 91.0543:[C7H5+H]+H+ UHFFFAOYSA YNXIUGOZHWITDT 4.1605994207137975 91.0543_68.4 1 10 763 763_CNP0422806 0.2613905722151818 0.0210927415962133 InChI=1S/C16H22O5/c1-7-4-12(18)14-10(6-20-3)16(19)21-15(14)13-8(2)11(17)5-9(7)13/h9-15,17-18H,1-2,4-6H2,3H3 1492.0 2 91.0543:C(=[C])([C])[C][C][C]=[C] 294.146723804 CNP0215743 C16H22O5 91.0543:[C7H8-H]+ UHFFFAOYSA OHBOIBZOQYLSCA 3.1186590443517512 91.0543_68.4 1 10 763 763_CNP0215743 0.2722149624816048 0.0 InChI=1S/C16H22O5/c1-9(14(18)19)12-8-15(3)10(2)13(17)6-5-11(15)7-16(12,20)21-4/h5-6,10-11,20H,7-8H2,1-4H3,(H,18,19) 2 294.14672380400003 CNP0179836 C16H22O5 UHFFFAOYSA UHHGRWMKYDCKAJ 0.0 0 10 763 763_CNP0179836 0.2693984004899309 0.0 InChI=1S/C16H22O5/c1-7-4-12-14(10(6-20-3)16(19)21-12)15(18)9-5-11(17)8(2)13(7)9/h7,9-10,12,14-15,18H,4-6H2,1-3H3 2 294.14672380400003 CNP0299797 C16H22O5 UHFFFAOYSA BTQVKYAQRLHKAN 0.0 0 10 763 763_CNP0299797 0.26762150372421273 1.0 InChI=1S/C27H36O3/c1-20(2)8-5-9-21(3)10-6-11-22(4)12-7-13-23-14-15-24-18-25(27(28)29)16-17-26(24)30-19-23/h8,10,12,14,16-18H,5-7,9,11,13,15,19H2,1-4H3,(H,28,29) 1160.0;448.0;796.0;448.0;796.0;1044.0;1572.0;796.0;796.0;612.0;708.0;1651.0;796.0;696.0;696.0;796.0;908.0;348.0;896.0;908.0;1168.0 2 57.0699:C([C])([C])=[C];71.0854:[C]([C])=C([C])[C];81.0699:[C]([C])C([C])=[C][C];93.0703:[C]([C][C][C]=[C])=[C][C];95.0847:[C]([C])C([C])=[C][C][C];107.0855:[C]([C][C]C([C])=[C])=[C][C];111.1173:[C]([C][C][C][C])=C([C])[C];121.0289:[c]1[c]c([c][c][c]1)C([O])=O;123.0457:[c]1[c]c([c][c]c1[O])[C][O];149.0233:[c]1[c]c([c][c]c1O[C])C([O])=O;150.0264:[c]1[c]c([c][c]c1O[C])C([O])=O;151.028:[c]1[c]c([c][c]c1O[C])C([O])=O;163.1504:[C]([C])C([C])=[C][C][C]C([C])=[C][C][C];169.0371:[C]1[C]=[C][C]Oc2[c][c]c([c]c12)[C]=O;219.2112:[C]([C][C]C([C])=[C][C][C]C([C])=[C][C][C])=C([C])[C];313.166:[C]([C][C]C([C])=[C][C][C]C1=[C][C]c2[c]c([c][c]c2O[C]1)C([O])=O)=[C];333.1712:[C]([C])C([C])=[C][C][C]C([C])=[C][C][C]C1=[C][C]c2[c]c([c][c]c2O[C]1)[C]=O;339.2191:[C]([C])C([C])=[C][C][C]C([C])=[C][C][C]C(=[C][C]c1[c]c([c][c][c]1)C([O])=O)[C];349.1888:[C][C][C][C]=[C][C][C]C([C])=[C][C][C]C1=[C][C]c2[c]c([c][c]c2O[C]1)C([O])=O;349.2647:[C]([C][C]C([C])=[C][C][C]C([C])=[C][C][C]C1=[C][C]c2[c][c][c][c]c2O[C]1)=[C][C];367.2699:[C]([C][C]C([C])=[C][C][C]C([C])=[C][C][C][C]=[C][C][c][c]c([c][c])C([O])=O)=C([C])[C] 408.266445012 CNP0170391 C27H36O3 57.0699:[C4H7+H]+H+;71.0854:[C5H9+H]+H+;81.0699:[C6H10-H]+;93.0703:[C7H9]+;95.0847:[C7H12-H]+;107.0855:[C8H12-H]+;111.1173:[C8H14]+H+;121.0289:[C7H4O2]+H+;123.0457:[C7H4O2+2H]+H+;149.0233:[C8H6O3-H]+;150.0264:[C8H6O3]+;151.028:[C8H6O3]+H+;163.1504:[C12H20-H]+;169.0371:[C11H7O2-2H]+;219.2112:[C16H27]+;313.166:[C20H22O3+2H]+H+;333.1712:[C23H27O2-2H]+;339.2191:[C23H29O2+H]+H+;349.1888:[C23H27O3-2H]+;349.2647:[C25H31O+H]+H+;367.2699:[C25H34O2]+H+ UHFFFAOYSA URXNJUNXUWLMAY 94.8392188475697 57.0699_12.4;71.0854_29.5;81.0699_12.1;93.0703_8.3;95.0847_11.5;107.0855_5.9;111.1173_5.8;121.0289_26.7;123.0457_8.0;149.0233_999.0;150.0264_97.1;151.028_8.4;163.1504_6.3;169.0371_6.9;219.2112_6.3;313.166_10.0;333.1712_8.4;339.2191_6.3;349.1888_19.7;349.2647_6.5;367.2699_6.3 21 40 1535 1535_CNP0170391 1.0 0.9324909565600344 InChI=1S/C22H36N2O5/c1-2-3-4-5-6-7-8-9-10-12-17(25)15-20(26)23-21(27)16-19-18-13-11-14-24(18)22(28)29-19/h16-18,25H,2-15H2,1H3,(H,23,26,27) 1201.0;348.0;1070.0;348.0;970.0;796.0;348.0;1158.0;1058.0;1225.0;1266.0;1256.0;1156.0;1201.0;1113.0;1013.0;1156.0;1013.0;708.0;1113.0;1113.0 2 57.0699:[C]([C])[C][C];71.0854:[C]([C])[C][C][C];111.1173:[C]([C])[C][C][C][C][C][C];113.1323:[C]([C])[C][C][C][C][C][C];150.0264:[C]([C])[C]1C(=[C][C]=O)OC([N]1)=O;151.028:[C]([C])[C]1C(=[C][C]=O)OC([N]1)=O;153.0736:[C]1[C][C]N([C]1[C]=[C][C]=O)[C]=O;167.0339:[C]([C])[C]1C(=[C]C([N])=O)OC([N]1)=O;168.0376:[C]([C])([C]C(=NC([C]=[C][O])=O)[O])[O];169.0371:[C]([C])([C]C(=NC([C]=[C][O])=O)[O])[O];201.0751:[C]([C])([C]C(=NC([C]=[C]O[C]=O)=O)[O])[O];225.1111:[C]1[C][C][N][C]1[C]=[C]C(N=C([C][C]([C])[O])[O])=O;237.1122:[C]([C])[C]([C]C(=NC([C]=[C][C]1[C][C][C][N]1)=O)[O])[O];265.169:[C]([C])[C][C][C][C][C][C][C][C]([C]C(=NC([C]=[C])=O)[O])[O];279.1581:[C]([C])[C][C][C][C]([C]C(=NC([C]=[C][C]1[C][C][C][N]1)=O)[O])[O];333.1712:[C]([C])[C][C][C][C][C][C][C]C(=NC([C]=C1[C]2[C][C][C]N2C(=O)O1)=O)[O];339.2191:[C]([C])[C][C][C][C][C][C][C]([C]C(=NC([C]=C([C]1[C][C][C][N]1)[O])=O)[O])[O];348.229:[C]([C])[C][C][C][C][C][C][C][C][C]([C]C(=NC([C]=[C][C]1[C][C][C][N]1)=O)[O])[O];349.1888:[C]([C])[C][C][C][C][C][C][C][C][C]([C]C(=NC([C]=C1[C][N]C(=O)O1)=O)[O])[O];349.2647:[C]([C])[C][C][C][C][C][C][C][C][C][C]([C]C(=NC([C]=[C][C][C][C][C])=O)[O])[O];367.2699:[C]([C])[C][C][C][C][C][C][C][C][C][C]([C]C(=NC([C]=C([C][C][C][C])[O])=O)[O])[O] 408.262422252 CNP0262725 C22H36N2O5 57.0699:[C4H9]+;71.0854:[C5H11]+;111.1173:[C8H16-H]+;113.1323:[C8H17]+;150.0264:[C7H6NO3-2H]+;151.028:[C7H6NO3-H]+;153.0736:[C8H8NO2+2H]+H+;167.0339:[C7H6N2O3]+H+;168.0376:[C7H8NO4-2H]+;169.0371:[C7H8NO4-H]+;201.0751:[C8H8NO5+2H]+H+;225.1111:[C11H15N2O3+H]+H+;237.1122:[C12H17N2O3]+;265.169:[C15H24NO3-H]+;279.1581:[C15H23N2O3]+;333.1712:[C18H25N2O4]+;339.2191:[C18H29N2O4+H]+H+;348.229:[C20H33N2O3-H]+;349.1888:[C18H27N2O5-2H]+;349.2647:[C21H36NO3-H]+;367.2699:[C21H36NO4]+H+ UHFFFAOYSA BKTRZTWFZZFTDL 88.43671390257671 57.0699_12.4;71.0854_29.5;111.1173_5.8;113.1323_33.8;150.0264_97.1;151.028_8.4;153.0736_14.1;167.0339_197.0;168.0376_12.1;169.0371_6.9;201.0751_7.2;225.1111_8.4;237.1122_6.1;265.169_6.9;279.1581_11.5;333.1712_8.4;339.2191_6.3;348.229_6.1;349.1888_19.7;349.2647_6.5;367.2699_6.3 21 40 1535 1535_CNP0262725 0.9276243256763667 0.9037431849265896 InChI=1S/C27H36O3/c1-19(10-12-23-20(2)9-7-15-26(23,3)4)8-6-16-27(5)17-14-21-18-22(25(28)29)11-13-24(21)30-27/h6,8,11,13,16,18H,7,9-10,12,14-15,17H2,1-5H3,(H,28,29) 1244.0;696.0;696.0;696.0;696.0;796.0;1616.0;696.0;796.0;896.0;1060.0;708.0;1651.0;808.0;708.0;708.0;960.0;448.0;1156.0;1616.0 2 57.0699:[C]([C])([C])[C];71.0854:[C]([C])[C]([C])[C];81.0699:[C]([C]=[C])=C([C])[C];93.0703:[C]([C]=[C])=C([C])[C][C];95.0847:[C]([C]=[C])=C([C])[C][C];107.0855:[C]1[C][C]C([C])([C])[C]=[C]1;111.1173:[C]1[C][C]C([C])([C])[C]=[C]1;113.1323:[C]([C][C][C]([C])[C])[C][C];121.0289:[c]1[c]c([c][c][c]1)C([O])=O;123.0457:[c]1[c]c([c][c]c1[O])[C][O];149.0233:[c]1[c]c([c]c([C])c1[O])C([O])=O;150.0264:[c]1[c]c([c]c([C])c1[O])C([O])=O;151.028:[c]1[c]c([c]c([C])c1[O])C([O])=O;163.1504:[C]1[C][C]C([C])([C])C([C][C][C])=C1[C];219.2112:[C]([C]=[C])=C([C])[C][C]C1=C([C])[C][C][C]C1([C])[C];333.1712:[C]([C]=[C]C1([C])[C][C]c2[c]c([c][c]c2O1)[C]=O)=C([C])[C][C][C]=C([C])[C][C];339.2191:[C]([C]=[C][C]([C])[C][C]c1[c]c([c][c][c]1)C([O])=O)=C([C])[C][C][C]=C([C])[C][C];349.1888:[C]([C]=[C]C1([C])[C][C]c2[c]c([c][c]c2O1)C([O])=O)=[C][C][C]C(=[C][C])[C]([C])[C];349.2647:[C]([C]=[C]C1([C])[C][C]c2[c][c][c][c]c2O1)=C([C])[C][C]C3=C([C])[C][C][C][C]3[C];367.2699:[C]([C]=[C][C]([C])[C][C]c1[c]c([c][c][c]1)C([O])=O)=C([C])[C][C]C(=C([C])[C])[C]([C])[C] 408.266445012 CNP0265961 C27H36O3 57.0699:[C4H8]+H+;71.0854:[C5H10]+H+;81.0699:[C6H8]+H+;93.0703:[C7H10-H]+;95.0847:[C7H10]+H+;107.0855:[C8H12-H]+;111.1173:[C8H12+2H]+H+;113.1323:[C8H15+H]+H+;121.0289:[C7H4O2]+H+;123.0457:[C7H4O2+2H]+H+;149.0233:[C8H6O3-H]+;150.0264:[C8H6O3]+;151.028:[C8H6O3]+H+;163.1504:[C12H19]+;219.2112:[C16H25+H]+H+;333.1712:[C23H26O2-H]+;339.2191:[C23H28O2+2H]+H+;349.1888:[C23H27O3-2H]+;349.2647:[C25H32O]+H+;367.2699:[C25H32O2+2H]+H+ UHFFFAOYSA LETDMCNTDMLJHX 85.71029769725249 57.0699_12.4;71.0854_29.5;81.0699_12.1;93.0703_8.3;95.0847_11.5;107.0855_5.9;111.1173_5.8;113.1323_33.8;121.0289_26.7;123.0457_8.0;149.0233_999.0;150.0264_97.1;151.028_8.4;163.1504_6.3;219.2112_6.3;333.1712_8.4;339.2191_6.3;349.1888_19.7;349.2647_6.5;367.2699_6.3 20 40 1535 1535_CNP0265961 0.9403864668906304 0.6096233654887937 InChI=1S/C27H36O3/c1-20(2)9-6-12-23(19-28)13-7-10-21(3)11-8-15-27(5)16-14-24-18-25(29)17-22(4)26(24)30-27/h9,11,13-14,16-19,29H,6-8,10,12,15H2,1-5H3 1160.0;448.0;1672.0;448.0;796.0;896.0;1160.0;796.0;796.0;896.0;808.0;708.0;960.0;1191.0;1072.0;896.0;908.0;1060.0 2 57.0699:C([C])([C])=[C];71.0854:[C]([C])=C([C])[C];81.0699:[C]([C][C])=C([C])[C];93.0703:[C]([C][C])C([C])=[C][C];95.0847:[C]([C])C([C])=[C][C][C];107.0855:[C]([C][C][C]=[C])=C([C])[C];111.1173:[C]([C][C][C]=[C])=C([C])[C];121.0289:c1([C])[c]c([c][c]c1[O])[O];123.0457:c1([C])[c]c([c][c]c1[O])[O];163.1504:[C]([C][C][C]=[C][C][C][C][C])=C([C])[C];219.2112:[C]([C][C]C(=[C][C][C]C([C])=[C][C][C])[C])=C([C])[C];265.169:[C]([C][C])C([C])=[C][C][C]C1([C])[C]=[C]c2[c][c][c]c([C])c2O1;313.166:[C]([C][C]=[C][C]=O)[C]=[C][C][C]C1([C])[C]=[C]c2[c]c([c]c([C])c2O1)[O];333.1712:[C]([C][C]=C([C][C])[C]=O)C([C])=[C][C][C]C1([C])[C]=[C]c2[c][c][c]c([C])c2O1;339.2191:[C][C][C][C]=[C][C][C]C([C])=[C][C][C]C1([C])[C]=[C]c2[c]c([c]c([C])c2O1)[O];349.1888:[C][C][C]C(=[C][C][C][C]=[C][C][C]C1([C])[C]=[C]c2[c]c([c]c([C])c2O1)[O])[C]=O;349.2647:[C]([C][C][C]=[C][C][C]C([C])=[C][C][C]C1([C])[C]=[C]c([c])c(c([C])[c])O1)=C([C])[C];367.2699:[C]([C][C][C]=[C][C][C]C([C])=[C][C][C]C1([C])[C]=[C]c2[c]c([c]c([C])c2O1)[O])=[C][C] 408.266445012 CNP0255468 C27H36O3 57.0699:[C4H7+H]+H+;71.0854:[C5H9+H]+H+;81.0699:[C6H10-H]+;93.0703:[C7H11-2H]+;95.0847:[C7H12-H]+;107.0855:[C8H12-H]+;111.1173:[C8H12+2H]+H+;121.0289:[C7H6O2-H]+;123.0457:[C7H6O2]+H+;163.1504:[C12H19]+;219.2112:[C16H25+H]+H+;265.169:[C19H22O-H]+;313.166:[C20H22O3+2H]+H+;333.1712:[C23H27O2-2H]+;339.2191:[C23H29O2+H]+H+;349.1888:[C23H27O3-2H]+;349.2647:[C25H34O-H]+;367.2699:[C25H32O2+2H]+H+ UHFFFAOYSA PFYWXIXLDAWXHZ 57.81620377418368 57.0699_12.4;71.0854_29.5;81.0699_12.1;93.0703_8.3;95.0847_11.5;107.0855_5.9;111.1173_5.8;121.0289_26.7;123.0457_8.0;163.1504_6.3;219.2112_6.3;265.169_6.9;313.166_10.0;333.1712_8.4;339.2191_6.3;349.1888_19.7;349.2647_6.5;367.2699_6.3 18 40 1535 1535_CNP0255468 0.7938513291124658 0.5655015596034069 InChI=1S/C27H36O3/c1-6-20-17-26(8-3,16-15-19-13-11-10-12-14-19)27(9-4,25(29)30)23-21(7-2)24(28)18(5)22(20)23/h10-18,21-23H,6-9H2,1-5H3,(H,29,30) 796.0;796.0;1508.0;896.0;1308.0;1144.0;1244.0;1044.0;1408.0;1508.0;1439.0;696.0;1656.0;696.0 2 57.0699:[C]([C])[C][C];81.0699:[C]([C])[C]([C]=[C])[C];93.0703:[C]([C])[C]=[C][C][C][C];95.0847:[C]([C])[C]=[C][C][C][C];107.0855:[C]([C])[C]=[C][C]([C][C])[C];111.1173:[C]([C])[C]=[C][C]([C][C])[C];163.1504:[C]([C])C(=[C])[C]1[C]([C])[C][C]([C][C])[C]1;265.169:[C]([C])C(=[C])[C]1[C]([C])C([C]([C][C])[C]1[C]([C][C])C(=O)[O])=O;313.166:[C]([C])[C]([C]C([C][C])(C(=O)[O])[C]([C][C])[C]=[C]c([c][c])[c][c][c])[C]=O;339.2191:[C]([C])C1=[C]C([C][C])([C]=[C]c2[c][c][c][c][c]2)C([C][C])([C][C]1[C][C])C(=O)[O];349.1888:[C]([C])C1([C]=[C]c2[c][c][c][c][c]2)[C]=[C][C]3[C]([C])C([C][C]3C1([C][C])C(=O)[O])=O;349.2647:[C]([C])[C]1[C]2[C]([C]([C])C1=O)C([C])=[C]C([C][C])([C]=[C]c3[c][c][c][c][c]3)[C]2[C][C];362.2011:[C]([C])C1([C]=[C]c2[c][c][c][c][c]2)[C]=C([C])[C]3[C]([C])C([C][C]3C1([C][C])C(=O)[O])=O;367.2699:[C]([C])[C][C]1[C]([C][C])C([C])=[C]C([C][C])([C]=[C]c2[c][c][c][c][c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nChI=1S/C27H36O3/c1-6-20-17-26(8-3,16-15-19-13-11-10-12-14-19)27(9-4,25(29)30)23-18(5)24(28)21(7-2)22(20)23/h10-18,21-23H,6-9H2,1-5H3,(H,29,30) 796.0;796.0;1508.0;896.0;1308.0;1144.0;1244.0;1044.0;1408.0;1508.0;1439.0;696.0;1672.0;696.0 2 57.0699:[C]([C])[C][C];81.0699:[C]([C])[C]([C]=[C])[C];93.0703:[C]([C])[C]=[C][C][C][C];95.0847:[C]([C])[C]=[C][C][C][C];107.0855:[C]([C])[C]=[C][C]([C][C])[C];111.1173:[C]([C])[C]=[C][C]([C][C])[C];163.1504:[C]([C])C(=[C])[C]1[C]([C][C])[C][C]([C])[C]1;265.169:[C]([C])C(=[C])[C]1[C]([C][C])C([C]([C])[C]1[C]([C][C])C(=O)[O])=O;313.166:[C]([C])[C]1[C]2[C]=[C]C([C][C])([C]=[C][c])C([C][C])([C]2[C]([C])C1=O)C(=O)[O];339.2191:[C]([C])C1=[C]C([C][C])([C]=[C]c2[c][c][c][c][c]2)C([C][C])([C]([C][C])[C]1)C(=O)[O];349.1888:[C]([C])C1([C]=[C]c2[c][c][c][c][c]2)[C]=[C][C]3[C]C([C]([C])[C]3C1([C][C])C(=O)[O])=O;349.2647:[C]([C])[C]1[C]2C([C])=[C]C([C][C])([C]=[C]c3[c][c][c][c][c]3)[C]([C][C])[C]2[C]([C])C1=O;362.2011:[C]([C])C1([C]=[C]c2[c][c][c][c][c]2)[C]=C([C])[C]3[C]C([C]([C])[C]3C1([C][C])C(=O)[O])=O;367.2699:[C]([C])[C][C]1C([C])=[C]C([C][C])([C]=[C]c2[c][c][c][c][c]2)C([C][C])([C]1[C][C])C(=O)[O] 408.266445012 CNP0324606 C27H36O3 57.0699:[C4H6+2H]+H+;81.0699:[C6H8]+H+;93.0703:[C7H11-2H]+;95.0847:[C7H11]+;107.0855:[C8H12-H]+;111.1173:[C8H12+2H]+H+;163.1504:[C12H18]+H+;265.169:[C16H24O3]+H+;313.166:[C20H26O3-H]+;339.2191:[C23H30O2]+H+;349.1888:[C23H26O3-H]+;349.2647:[C25H31O+H]+H+;362.2011:[C24H28O3-2H]+;367.2699:[C25H33O2+H]+H+ UHFFFAOYSA IJBZGABOCOJLTC 53.60885851796731 57.0699_12.4;81.0699_12.1;93.0703_8.3;95.0847_11.5;107.0855_5.9;111.1173_5.8;163.1504_6.3;265.169_6.9;313.166_10.0;339.2191_6.3;349.1888_19.7;349.2647_6.5;362.2011_6.5;367.2699_6.3 14 40 1535 1535_CNP0324606 0.7587714047176449 0.562983921242385 InChI=1S/C27H36O3/c1-17(2)12-24-22(14-19(4)25(24)29)13-18(3)8-7-10-27(6)11-9-21-16-23(28)15-20(5)26(21)30-27/h8,12,14-16,22,24,28H,7,9-11,13H2,1-6H3 1160.0;448.0;2044.0;896.0;796.0;1144.0;1244.0;1044.0;1044.0;1156.0;808.0;708.0;1044.0;1520.0;1044.0;908.0;796.0 2 57.0699:C([C])([C])=[C];71.0854:[C]([C])=C([C])[C];81.0699:[C]([C][C])=C([C])[C];93.0703:C([C])([C])=[C][C][C][C];95.0847:C([C])([C])=[C][C][C][C];107.0855:C([C])(=[C])[C][C][C]=[C][C];111.1173:[C]([C][C][C][C])=C([C])[C];121.0289:c1([C])[c]c([c][c]c1[O])[O];123.0457:c1([C])[c]c([c][c]c1[O])[O];163.1504:[C]([C][C])=C([C])[C][C][C][C]=C([C])[C];265.169:[C]([C][C]C1([C])[C][C]c2[c][c][c]c([C])c2O1)=C([C])[C][C][C];313.166:[C]([C][C]C1([C])[C][C]c2[c]c([c]c([C])c2O1)[O])=C([C])[C][C][C][C]=O;333.1712:[C]([C][C]C1([C])[C][C]c2[c][c][c]c([C])c2O1)=C([C])[C][C]3[C]=C([C])C([C]3)=O;339.2191:[C]([C][C]C1([C])[C][C]c2[c]c([c]c([C])c2O1)[O])=C([C])[C][C][C][C]=C([C])[C];349.1888:[C]([C][C]C1([C])[C][C]c2[c]c([c]c([C])c2O1)[O])=[C][C][C]3[C]=C([C])C([C]3[C])=O;349.2647:[C]([C][C][C]([C])[C][C]c([c])[c][c][C])=C([C])[C][C]1[C]=C([C])C([C]1[C]=C([C])[C])=O;367.2699:[C]([C][C]C1([C])[C][C]c2[c]c([c]c([C])c2O1)[O])=C([C])[C][C]([C]=[C][C])[C][C]=[C][C] 408.266445012 CNP0205687 C27H36O3 57.0699:[C4H7+H]+H+;71.0854:[C5H8+2H]+H+;81.0699:[C6H10-H]+;93.0703:[C7H11-2H]+;95.0847:[C7H11]+;107.0855:[C8H11]+;111.1173:[C8H13+H]+H+;121.0289:[C7H6O2-H]+;123.0457:[C7H6O2]+H+;163.1504:[C12H19]+;265.169:[C19H23O-2H]+;313.166:[C20H25O3]+;333.1712:[C23H27O2-2H]+;339.2191:[C23H32O2-H]+;349.1888:[C23H27O3-2H]+;349.2647:[C25H34O-H]+;367.2699:[C25H33O2+H]+H+ UHFFFAOYSA NDNRSEWGNFSFQF 53.392955314369495 57.0699_12.4;71.0854_29.5;81.0699_12.1;93.0703_8.3;95.0847_11.5;107.0855_5.9;111.1173_5.8;121.0289_26.7;123.0457_8.0;163.1504_6.3;265.169_6.9;313.166_10.0;333.1712_8.4;339.2191_6.3;349.1888_19.7;349.2647_6.5;367.2699_6.3 17 40 1535 1535_CNP0205687 0.7741193718756972 0.5568971634334093 InChI=1S/C27H36O3/c1-4-27(30-18(2)28)16-14-25-24-11-9-19-17-21(29-20-7-5-6-8-20)10-12-22(19)23(24)13-15-26(25,27)3/h1,9,17,20,22-25H,5-8,10-16H2,2-3H3 1244.0;360.0;696.0;460.0;1392.0;460.0;1156.0;1392.0;1156.0;1592.0;796.0;1592.0;1903.0;808.0;808.0 2 57.0699:[C]([C][C])[C];71.0854:[C]1[C][C][C][C]1;81.0699:[C][C]=[C][C][C][C];93.0703:[C]1[C][C]=[C]C(=[C])[C]1;95.0847:[C]1[C][C][C][C][C]1[C];107.0855:[C][C]=C1[C]=[C][C][C][C]1;111.1173:[C]1[C][C][C]([C])[C][C]1[C];123.0457:C(#[C])[C]([C][C])OC([C])=O;163.1504:[C]1[C]=[C][C]([C])[C]2[C][C][C]([C])[C][C]12;265.169:C(#[C])C1([C][C][C]2[C]3[C][C]=C([C])[C][C]3[C][C]C21[C])O[C][C];313.166:[C]1[C]=C2[C]=C([C][C][C]2[C]3[C][C]C4([C])[C]([C][C][C]4OC([C])=O)[C]13)[O];339.2191:[C]1[C][C][C]([C]1)OC=2[C][C][C]3C(=[C][C][C]4[C]3[C][C]C5([C])[C]4[C][C][C]5[O])[C]2;349.1888:C(#[C])C1([C][C][C]2[C]3[C][C]=C4[C]=C([C][C][C]4[C]3[C][C]C21[C])O[C][C])O[C]=O;349.2647:C(#[C])[C]1[C][C][C]2[C]3[C][C]=C4[C]=C([C][C][C]4[C]3[C][C]C21[C])O[C]5[C][C][C][C]5;367.2699:C(#[C])C1([C][C][C]2[C]3[C][C]=C4[C]=C([C][C][C]4[C]3[C][C]C21[C])O[C]5[C][C][C][C]5)[O] 408.266445012 CNP0170168 C27H36O3 57.0699:[C4H8]+H+;71.0854:[C5H9+H]+H+;81.0699:[C6H8]+H+;93.0703:[C7H7+H]+H+;95.0847:[C7H10]+H+;107.0855:[C8H9+H]+H+;111.1173:[C8H12+2H]+H+;123.0457:[C7H8O2-H]+;163.1504:[C12H16+2H]+H+;265.169:[C19H23O-2H]+;313.166:[C20H26O3-H]+;339.2191:[C23H32O2-H]+;349.1888:[C23H27O3-2H]+;349.2647:[C25H33O]+;367.2699:[C25H33O2+H]+H+ UHFFFAOYSA FLGJKPPXEKYCBY 52.81569195845189 57.0699_12.4;71.0854_29.5;81.0699_12.1;93.0703_8.3;95.0847_11.5;107.0855_5.9;111.1173_5.8;123.0457_8.0;163.1504_6.3;265.169_6.9;313.166_10.0;339.2191_6.3;349.1888_19.7;349.2647_6.5;367.2699_6.3 15 40 1535 1535_CNP0170168 0.7493325246948834 0.5515543401697259 InChI=1S/C23H32N6O/c24-18-6-4-5-17(11-18)22-15-29(27-26-22)13-20-12-16-9-10-28(20)14-21(16)23(30)25-19-7-2-1-3-8-19/h4-6,11,15-16,19-21H,1-3,7-10,12-14,24H2,(H,25,30) 1001.0;696.0;696.0;1058.0;1527.0;2077.0;1058.0;1158.0;1058.0;1156.0;1514.0;1684.0 2 57.0699:[C][C][C][C];71.0854:[C]([C][C][C])[C];123.0457:[C]1[C][C][C]([C][N]1)C(=[N])[O];225.1111:[c]([c][c])c([c])-c1[c]n([C][C]2[C][C][C][C][N]2)nn1;237.1122:[c]1[c][c][c][c]c1-c2[c]n([C][C]3[C][C][C][C][N]3)nn2;313.166:[c]1[c][c]c([c]c1-c2[c]n([C][C]3[C][C]([C])[C]([C][N]3)C(=[N])[O])nn2)[N];333.1712:[c]1[c][c]c([c]c1-c2[c]n([C][C]3[C][C]4[C][C]N3[C][C]4[C]=N[C][C])nn2)[N];339.2191:[c]1[c][c]c([c]c1-c([c]n[C][C]2[C][C]3[C][C]N2[C][C]3C(=N[C][C])[O])[n])[N];348.229:[C]1[C][C][C][C]([C]1)N=[C][C]2[C]N3[C][C][C]2[C][C]3[C]n4[c]c(-c([c][c])[c])nn4;349.1888:[c]1[c][c][c][c]c1-c2[c]n([C][C]3[C][C]4[C][C]N3[C][C]4C(=N[C][C][C])[O])nn2;362.2011:[C]1[C][C][C][C]([C]1)N=C([C]2[C][N][C]([C][C]2)[C]n3[c]c(-c4[c][c][c][c][c]4)nn3)[O];367.2699:[C]1[C][C][C][C]([C]1)N=C([C]2[C]N3[C][C][C]2[C][C]3[C]n[c][c]-c4[c][c][c][c][c]4)[O] 408.263759644 CNP0011527 C23H32N6O 57.0699:[C4H8]+H+;71.0854:[C5H10]+H+;123.0457:[C6H9N2O-2H]+;225.1111:[C13H15N4-2H]+;237.1122:[C14H14N4-H]+;313.166:[C16H19N6O+H]+H+;333.1712:[C19H22N6-H]+;339.2191:[C19H24N5O]+H+;348.229:[C21H27N5-H]+;349.1888:[C20H23N5O]+;362.2011:[C21H25N5O-H]+;367.2699:[C23H30N3O+2H]+H+ UHFFFAOYSA RWWZVIDGDOHDGO 52.30898277368354 57.0699_12.4;71.0854_29.5;123.0457_8.0;225.1111_8.4;237.1122_6.1;313.166_10.0;333.1712_8.4;339.2191_6.3;348.229_6.1;349.1888_19.7;362.2011_6.5;367.2699_6.3 12 40 1535 1535_CNP0011527 0.7415429625635235 0.5443352496337287 InChI=1S/C27H36O3/c1-18(2)22-10-9-20-11-12-24-23(13-14-29-26(24)25(20)16-22)15-19(3)17-30-27(28)21-7-5-4-6-8-21/h4-9,13,18-19,22,24-26H,10-12,14-17H2,1-3H3 796.0;696.0;1715.0;696.0;1056.0;1072.0;1044.0;1068.0;1044.0;1404.0;360.0;460.0;1156.0;1060.0;1256.0;1392.0 2 57.0699:[C]([C])([C])[C];71.0854:[C]([C])([C])[C][C];81.0699:[C][C]=[C][C][C][C];93.0703:[C]1[C]=C([C])[C][C][C]1;95.0847:[C][C]=[C][C][C]([C])[C];107.0855:[C]1[C]=[C][C][C][C]1[C][C];111.1173:[C]([C])([C])[C]([C])[C][C][C];121.0289:[c]1[c][c][c]c([c]1)C(=O)[O];123.0457:[c]1[c][c][c]c([c]1)C(=O)[O];163.1504:[C]1[C]=C2[C][C][C][C][C]2[C][C]1[C][C];313.166:[c]1[c][c][c]c([c]1)C(=O)O[C][C]([C])[C]C2=[C][C]O[C]3[C]2[C][C][C][C]3;333.1712:[c]1[c][c][c]c([c]1)C(=O)O[C][C]([C])[C]C(=[C])[C]2[C][C]C3=[C][C][C][C][C]3[C]2;339.2191:[c]1[c][c][c]c([c]1)C(=O)O[C][C]([C])[C]C(=[C])[C][C][C][C]=[C][C][C][C]([C])[C];349.1888:[c]1[c][c][c]c([c]1)C(=O)O[C][C][C]C2=[C][C]O[C]3[C]2[C][C]C4=[C][C][C][C][C]43;349.2647:[c]1[c][c][c]c([c]1)[C]O[C][C]([C])[C][C][C]2[C][C]C3=[C][C][C]([C][C]3[C]2)[C]([C])[C];367.2699:[c]1[c][c][c]c([c]1)C(=O)O[C][C]([C])[C][C][C]2[C][C]C3=[C][C][C]([C][C]3[C]2)[C]([C])[C] 408.266445012 CNP0430124 C27H36O3 57.0699:[C4H8]+H+;71.0854:[C5H10]+H+;81.0699:[C6H9]+;93.0703:[C7H9]+;95.0847:[C7H11]+;107.0855:[C8H11]+;111.1173:[C8H14]+H+;121.0289:[C7H5O2]+;123.0457:[C7H5O2+H]+H+;163.1504:[C12H17+H]+H+;313.166:[C20H23O3+H]+H+;333.1712:[C23H27O2-2H]+;339.2191:[C23H30O2]+H+;349.1888:[C23H26O3-H]+;349.2647:[C25H33O]+;367.2699:[C25H33O2+H]+H+ UHFFFAOYSA IWMZTXVGHIRXOG 51.62432986645968 57.0699_12.4;71.0854_29.5;81.0699_12.1;93.0703_8.3;95.0847_11.5;107.0855_5.9;111.1173_5.8;121.0289_26.7;123.0457_8.0;163.1504_6.3;313.166_10.0;333.1712_8.4;339.2191_6.3;349.1888_19.7;349.2647_6.5;367.2699_6.3 16 40 1535 1535_CNP0430124 0.8149689145038228 0.5296203300769107 InChI=1S/C27H36O3/c1-20(2)9-6-13-24(19-28)14-8-12-21(3)10-7-11-22(4)15-16-25-18-26(29)17-23(5)27(25)30/h9-10,14-15,17-19H,6-8,11-13,16H2,1-5H3 1160.0;448.0;1244.0;448.0;796.0;896.0;1044.0;796.0;796.0;896.0;348.0;448.0;960.0;1191.0;896.0;796.0 2 57.0699:C([C])([C])=[C];71.0854:[C]([C])=C([C])[C];81.0699:[C]([C])C([C])=[C][C];93.0703:[C]([C]=C([C])[C])[C]=[C];95.0847:[C]([C][C])=C([C])[C][C];107.0855:[C]([C][C][C]=[C])=C([C])[C];111.1173:[C]([C][C][C]=[C])=C([C])[C];121.0289:C1([C])=[C]C([C]=[C]C1=O)=O;123.0457:C1([C])=[C]C([C]=[C]C1=O)=O;163.1504:[C]([C][C][C]=[C][C][C][C][C])=C([C])[C];219.2112:[C]([C][C]C(=[C][C][C]C([C])=[C][C][C])[C])=C([C])[C];313.166:[C]([C][C]C([C])=[C][C]C1=[C]C([C]=C([C])C1=O)=O)=[C][C][C][C]=[C][C]=O;339.2191:[C]([C][C]C(=[C][C][C]C([C])=[C][C][C]C([C])=[C][C][C]=[C][C]=O)[C]=O)=C([C])[C];349.1888:[C][C][C]C(=[C][C][C][C]=[C][C][C]C([C])=[C][C]C1=[C]C([C]=C([C])C1=O)=O)[C]=O;349.2647:[C]([C][C][C]=[C][C][C]C([C])=[C][C][C]C([C])=[C][C]C(=[C])C(C([C])=[C])=O)=C([C])[C];367.2699:[C]([C][C][C]=[C][C][C]C([C])=[C][C][C]C([C])=[C][C]C1=[C]C([C]=C([C])C1=O)=O)=[C][C] 408.266445012 CNP0398528 C27H36O3 57.0699:[C4H7+H]+H+;71.0854:[C5H9+H]+H+;81.0699:[C6H10-H]+;93.0703:[C7H9]+;95.0847:[C7H12-H]+;107.0855:[C8H12-H]+;111.1173:[C8H12+2H]+H+;121.0289:[C7H5O2]+;123.0457:[C7H5O2+H]+H+;163.1504:[C12H19]+;219.2112:[C16H25+H]+H+;313.166:[C20H22O3+2H]+H+;339.2191:[C23H32O2-H]+;349.1888:[C23H27O3-2H]+;349.2647:[C25H35O-2H]+;367.2699:[C25H32O2+2H]+H+ UHFFFAOYSA LBHIBZMBLXNKLE 50.22877839028623 57.0699_12.4;71.0854_29.5;81.0699_12.1;93.0703_8.3;95.0847_11.5;107.0855_5.9;111.1173_5.8;121.0289_26.7;123.0457_8.0;163.1504_6.3;219.2112_6.3;313.166_10.0;339.2191_6.3;349.1888_19.7;349.2647_6.5;367.2699_6.3 16 40 1535 1535_CNP0398528 0.7263675664067734 0.5288827387186061 InChI=1S/C27H36O3/c1-24(2)20-11-13-27-12-10-18(26(4,30)16-27)14-21(27)25(20,3)15-19(23(24)29)22(28)17-8-6-5-7-9-17/h5-10,12,18-22,28,30H,11,13-16H2,1-4H3 1244.0;1639.0;1256.0;1592.0;1392.0;1144.0;1392.0;1592.0;1392.0;1392.0;1592.0;2020.0;1920.0;1592.0;1592.0;2020.0;1244.0;696.0 2 57.0699:[C]([C])([C])[C];71.0854:[C][C][C][C][C];81.0699:[C](=[C])[C]([C][C])[C];93.0703:[C]1=[C][C][C][C][C]1[C];95.0847:[C]1=[C][C][C][C][C]1[C];107.0855:[C]1=[C][C][C][C]C1([C])[C];111.1173:[C][C][C]([C]([C])[C])[C][C];113.1323:[C][C][C]([C]([C])[C])[C][C];121.0289:[c]([c])c([c])[C]([C][C]=O)[O];123.0457:[c]([c])c([c])[C]([C][C]=O)[O];163.1504:[C]1=[C][C][C][C]2C([C])([C])[C][C][C][C]12;219.2112:[C]1=[C][C][C][C]2C([C])([C])[C]([C][C]C12[C])[C]([C])[C];313.166:[C]1=[C][C]2[C][C]3C([C])([C][C]([C]([c][c])[O])[C]=O)[C][C][C]C13[C]C2([C])[O];333.1712:[c]1[c][c][c]c([c]1)[C]([C]2[C]C3([C])[C]([C][C][C]4[C]=[C][C][C][C]34)[C]([C])C2=O)[O];339.2191:[c]1[c][c][c]c([c]1)[C]([C][C]C2([C])[C][C][C]C34[C]=[C][C]([C][C]23)C([C])([C]4)[O])[O];349.1888:[c]1[c][c][c]c([c]1)[C]([C]([C][C]2[C][C][C]C34[C]=[C][C]([C][C]23)C([C])([C]4)[O])[C]=O)[O];349.2647:[c]1[c][c][c]c([c]1)[C][C]2[C]C3([C])[C]([C][C]C4([C]=[C][C][C][C]34)[C])C([C])([C])C2=O;367.2699:[c]1[c][c][c]c([c]1)[C]([C][C]C2([C])[C]([C][C]C34[C]=[C][C]([C][C]23)C([C])([C]4)[O])[C][C])[O] 408.266445012 CNP0312375 C27H36O3 57.0699:[C4H6+2H]+H+;71.0854:[C5H8+2H]+H+;81.0699:[C6H8]+H+;93.0703:[C7H8]+H+;95.0847:[C7H8+2H]+H+;107.0855:[C8H10]+H+;111.1173:[C8H14]+H+;113.1323:[C8H14+2H]+H+;121.0289:[C7H6O2-H]+;123.0457:[C7H6O2]+H+;163.1504:[C12H16+2H]+H+;219.2112:[C16H24+2H]+H+;313.166:[C20H26O3-H]+;333.1712:[C23H27O2-2H]+;339.2191:[C23H30O2]+H+;349.1888:[C23H27O3-2H]+;349.2647:[C25H30O+2H]+H+;367.2699:[C25H33O2+H]+H+ UHFFFAOYSA RLGBUTVIBWFTRW 50.15882580203591 57.0699_12.4;71.0854_29.5;81.0699_12.1;93.0703_8.3;95.0847_11.5;107.0855_5.9;111.1173_5.8;113.1323_33.8;121.0289_26.7;123.0457_8.0;163.1504_6.3;219.2112_6.3;313.166_10.0;333.1712_8.4;339.2191_6.3;349.1888_19.7;349.2647_6.5;367.2699_6.3 18 40 1535 1535_CNP0312375 0.7553783506384011 0.508422722196332 InChI=1S/C27H36O3/c1-3-26(28)30-20-10-12-21-18(17-20)9-11-23-22(21)15-16-27(2)24(23)13-14-25(27)29-19-7-5-4-6-8-19/h7,10,12,17,22-25H,3-6,8-9,11,13-16H2,1-2H3 1244.0;696.0;1060.0;896.0;360.0;1639.0;1256.0;1056.0;1256.0;1156.0;1144.0;1324.0;1056.0;1420.0;708.0;908.0 2 57.0699:[C][C][C][C];71.0854:[C]([C][C][C])[C];81.0699:[C]1[C][C][C][C]=[C]1;93.0703:[C]1[C][C]C([C])([C])[C]1;95.0847:[C]1[C][C]C([C])([C])[C]1;107.0855:[C]1[C][C]C([C])([C][C])[C]1;111.1173:[C]1[C][C]C([C])([C][C])[C]1;121.0289:[c]1[c]c([c][c][c]1)O[C]=O;123.0457:[C]([C])C(=O)Oc([c][c])[c];163.1504:[C]([C])[C]1[C][C][C]C2([C])[C]1[C][C][C]2;265.169:[C]1[C]c2[c][c][c][c]c2[C]3[C][C]C4([C])[C]([C][C][C]4O[C])[C]13;313.166:[C]1[C]c2[c]c([c][c]c2[C]3[C][C]C4([C])[C]([C][C][C]4[O])[C]13)OC([C])=O;339.2191:[C]1[C][C][C]C(=[C]1)O[C]2[C][C][C]3[C]4[C][C]c5[c]c([c][c]c5[C]4[C][C][C]32)[O];349.1888:[C]([C])=[C]O[C]1[C][C][C]2[C]3[C][C]c4[c]c([c][c]c4[C]3[C][C]C21[C])OC([C])=O;362.2011:[C]1[C][C][C]C(=[C]1)O[C]2[C][C][C]3[C]4[C][C]c5[c]c([c][c]c5[C]4[C][C][C]32)O[C]=O;367.2699:[C]([C])[C]Oc1[c][c]c2c([C][C][C]3[C]2[C][C]C4([C])[C]3[C][C][C]4OC(=[C][C])[C])[c]1 408.266445012 CNP0074479 C27H36O3 57.0699:[C4H8]+H+;71.0854:[C5H9+H]+H+;81.0699:[C6H9]+;93.0703:[C7H11-2H]+;95.0847:[C7H11]+;107.0855:[C8H13-2H]+;111.1173:[C8H13+H]+H+;121.0289:[C7H3O2+H]+H+;123.0457:[C7H8O2-H]+;163.1504:[C12H19]+;265.169:[C19H22O-H]+;313.166:[C20H24O3]+H+;339.2191:[C23H28O2+2H]+H+;349.1888:[C23H27O3-2H]+;362.2011:[C24H28O3-2H]+;367.2699:[C25H32O2+2H]+H+ UHFFFAOYSA VYAXJSIVAVEVHF 48.21841381745506 57.0699_12.4;71.0854_29.5;81.0699_12.1;93.0703_8.3;95.0847_11.5;107.0855_5.9;111.1173_5.8;121.0289_26.7;123.0457_8.0;163.1504_6.3;265.169_6.9;313.166_10.0;339.2191_6.3;349.1888_19.7;362.2011_6.5;367.2699_6.3 16 40 1535 1535_CNP0074479 0.7569472207393062 0.498021251313859 InChI=1S/C27H36O3/c1-21(11-7-8-12-22(2)15-10-18-28)13-9-14-23(3)16-17-25-26(4,5)19-24(29)20-27(25,6)30/h7-16,18,24,29-30H,19-20H2,1-6H3 1244.0;696.0;972.0;1256.0;1060.0;612.0;696.0;896.0;696.0;1244.0;696.0;1156.0;696.0 2 57.0699:[C]([C])([C])[C];71.0854:[C][C][C]([C])[C];81.0699:[C]([C])=C([C])[C]=[C];93.0703:[C](=[C])[C]=C([C])[C]=[C];95.0847:[C](=[C])[C]=C([C])[C]=[C];107.0855:[C](=[C][C]=[C][C])C([C])=[C];123.0457:C(=[C])=[C]C([C])([C][C][O])[O];265.169:[C](=[C][C]=C([C])[C]=[C][C]=C([C])[C]=C=[C])[C]=C([C])[C]=[C][C]=O;333.1712:[C](=[C][C]=C([C])[C]=[C][C]=C([C])[C]=C=[C]C([C])([C][C])[O])[C]=C([C])[C]=[C][C]=O;339.2191:[C](=[C][C]=[C][C]=[C][C]=C([C])[C]=C=C1C([C])([C])[C][C]([C]C1([C])[O])[O])[C]=[C][C];349.1888:[C](=[C][C]=[C][C]=[C][C]=C([C])[C]=C=[C]C([C])([C][C]([C])[O])[O])[C]=C([C])[C]=[C][C]=O;349.2647:[C](=[C][C]=C([C])[C]=[C][C]=C([C])[C]=C=C1C([C])([C])[C][C][C]C1([C])[O])[C]=C([C])[C];367.2699:[C](=[C][C]=C([C])[C]=[C][C]=C([C])[C]=C=C1C([C])([C])[C][C]([C]C1([C])[O])[O])[C]=C([C])[C] 408.266445012 CNP0107512 C27H36O3 57.0699:[C4H8]+H+;71.0854:[C5H8+2H]+H+;81.0699:[C6H7+H]+H+;93.0703:[C7H8]+H+;95.0847:[C7H8+2H]+H+;107.0855:[C8H10]+H+;123.0457:[C7H9O2-2H]+;265.169:[C19H20O]+H+;333.1712:[C23H26O2-H]+;339.2191:[C23H30O2]+H+;349.1888:[C23H27O3-2H]+;349.2647:[C25H32O]+H+;367.2699:[C25H34O2]+H+ UHFFFAOYSA DTXLMVIHOKFQAR 47.231946444095584 57.0699_12.4;71.0854_29.5;81.0699_12.1;93.0703_8.3;95.0847_11.5;107.0855_5.9;123.0457_8.0;265.169_6.9;333.1712_8.4;339.2191_6.3;349.1888_19.7;349.2647_6.5;367.2699_6.3 13 40 1535 1535_CNP0107512 0.716073053117286 0.4891129602542725 InChI=1S/C27H36O3/c1-17-16-27(3)19(15-23(17)30-25(29)18-7-5-4-6-8-18)9-10-20-21-11-12-24(28)26(21,2)14-13-22(20)27/h4-8,17,19-23H,9-16H2,1-3H3 1244.0;1156.0;1539.0;1156.0;1439.0;696.0;1539.0;1439.0;1256.0;1156.0;360.0;460.0;1056.0;1392.0;1392.0;1144.0 2 57.0699:[C]([C])[C][C];71.0854:[C]([C])([C])[C][C];81.0699:[C]1[C][C][C]([C])[C]1;93.0703:[C]1[C][C]C([C])([C])[C]1;95.0847:[C]1[C][C]C([C])([C])[C]1;107.0855:[C]1([C])[C][C]([C])[C][C][C]1;111.1173:[C]1([C])[C][C]([C])[C][C][C]1;121.0289:[c]1[c][c][c]c([c]1)C(=O)[O];123.0457:[c]1[c][c][c]c([c]1)C(=O)[O];163.1504:[C]1[C][C]2[C][C][C]([C])[C]C2([C])[C][C]1;219.2112:[C]1[C][C]([C])C([C])([C])[C]2[C][C][C]([C])[C]([C][C])[C]12;313.166:[c]1[c][c][c]c([c]1)C(=O)O[C][C][C][C][C][C][C]2[C][C]C(C2([C])[C])=O;339.2191:[c]1[c][c][c]c([c]1)C(=O)O[C]2[C][C]3[C][C][C]4[C][C]([C])[C][C][C]4C3([C])[C][C]2;349.1888:[c]1[c][c][c]c([c]1)C(=O)O[C][C][C]2[C][C][C]3[C]4[C][C]C([C]4[C][C][C]3[C]2[C])=O;349.2647:[c]1[c][c][c]c([c]1)[C]O[C]2[C][C]3[C][C][C]4[C]([C])[C]([C])[C][C][C]4C3([C])[C][C]2[C];367.2699:[c]1[c][c][c]c([c]1)C(=O)O[C]2[C][C]3[C][C][C]4[C]([C])[C]([C])[C][C][C]4C3([C])[C][C]2[C] 408.266445012 CNP0386785 C27H36O3 57.0699:[C4H7+H]+H+;71.0854:[C5H9+H]+H+;81.0699:[C6H8]+H+;93.0703:[C7H10-H]+;95.0847:[C7H10]+H+;107.0855:[C8H13-2H]+;111.1173:[C8H13+H]+H+;121.0289:[C7H5O2]+;123.0457:[C7H5O2+H]+H+;163.1504:[C12H19]+;219.2112:[C16H26]+H+;313.166:[C20H24O3]+H+;339.2191:[C23H29O2+H]+H+;349.1888:[C23H27O3-2H]+;349.2647:[C25H34O-H]+;367.2699:[C25H34O2]+H+ UHFFFAOYSA FODHMRRHZAVFBM 46.38709107873761 57.0699_12.4;71.0854_29.5;81.0699_12.1;93.0703_8.3;95.0847_11.5;107.0855_5.9;111.1173_5.8;121.0289_26.7;123.0457_8.0;163.1504_6.3;219.2112_6.3;313.166_10.0;339.2191_6.3;349.1888_19.7;349.2647_6.5;367.2699_6.3 16 40 1535 1535_CNP0386785 0.9123565311527798 0.4888873854680809 InChI=1S/C27H36O3/c1-15-13-17(28)22-16(23(15)30)14-20-26(5)10-7-18-24(2,3)21(29)9-12-25(18,4)19(26)8-11-27(20,22)6/h13,18-20H,7-12,14H2,1-6H3 1244.0;1492.0;1539.0;1492.0;1492.0;696.0;1492.0;1392.0;1592.0;696.0;1656.0;1492.0;1439.0;1392.0;696.0 2 57.0699:[C]([C])([C])[C];71.0854:[C]([C])[C]([C])[C];81.0699:[C][C][C][C]([C])[C];95.0847:[C]([C])[C]([C])[C][C][C];111.1173:[C][C][C]([C]([C])[C])[C][C];113.1323:[C][C][C]([C]([C])[C])[C][C];121.0289:C1([C])=[C]C([C]=[C]C1=O)=O;123.0457:C([C])(=[C][C]=O)C([C][C])=O;163.1504:[C]1[C][C]C([C])([C][C])[C]([C][C])[C]1[C];219.2112:[C]1[C][C]2C([C])([C])[C][C][C]C2([C])[C]([C][C])[C]1[C];313.166:[C]([C][C]C([C])([C])[C]=O)[C]([C])[C]1[C]C2=C(C([C]=C([C])C2=O)=O)[C]1[C];339.2191:[C]1[C][C]C([C])([C][C])[C]2[C][C]C3([C])[C]([C]C4=C3C([C]=C([C])C4=O)=O)C12[C];349.1888:[C]1[C][C]C([C])([C][C][C]=O)[C]2[C][C]C3([C])[C]([C]C4=C3C([C]=[C]C4=O)=O)C12[C];349.2647:[C]1[C][C]([C]([C])[C])C([C])([C])[C]2[C][C]C3([C])[C]([C]C4=C3[C][C]=C([C])C4=O)C12[C];367.2699:[C]1[C][C]([C]([C])[C])C([C])([C])[C]2[C][C]C3([C])[C]([C]C4=C3C([C]=C([C])C4=O)=O)C12[C] 408.266445012 CNP0249061 C27H36O3 57.0699:[C4H7+H]+H+;71.0854:[C5H9+H]+H+;81.0699:[C6H10-H]+;95.0847:[C7H12-H]+;111.1173:[C8H14]+H+;113.1323:[C8H14+2H]+H+;121.0289:[C7H4O2]+H+;123.0457:[C7H6O2]+H+;163.1504:[C12H20-H]+;219.2112:[C16H26]+H+;313.166:[C20H24O3]+H+;339.2191:[C23H30O2]+H+;349.1888:[C23H27O3-2H]+;349.2647:[C25H34O-H]+;367.2699:[C25H34O2]+H+ UHFFFAOYSA LHXQBDMMENBRBK 46.36569774222349 57.0699_12.4;71.0854_29.5;81.0699_12.1;95.0847_11.5;111.1173_5.8;113.1323_33.8;121.0289_26.7;123.0457_8.0;163.1504_6.3;219.2112_6.3;313.166_10.0;339.2191_6.3;349.1888_19.7;349.2647_6.5;367.2699_6.3 15 40 1535 1535_CNP0249061 0.7079287266016204 0.4866656075272419 InChI=1S/C27H36O3/c1-21(11-7-8-12-22(2)15-10-18-28)13-9-14-23(3)16-17-27-25(4,5)19-24(29)20-26(27,6)30-27/h7-18,24,29H,19-20H2,1-6H3 1244.0;696.0;972.0;1256.0;1060.0;612.0;696.0;896.0;696.0;1244.0;1244.0;1156.0;696.0 2 57.0699:[C]([C])([C])[C];71.0854:[C][C][C]([C])[C];81.0699:[C]([C])=C([C])[C]=[C];93.0703:[C](=[C])[C]=C([C])[C]=[C];95.0847:[C](=[C])[C]=C([C])[C]=[C];107.0855:[C](=[C][C]=[C][C])C([C])=[C];123.0457:[C](=[C])[C]1C([C])([C][C][O])O1;265.169:[C](=[C][C]=C([C])[C]=[C][C]=C([C])[C]=[C][C]1C([C])([C])O1)[C]=[C][C];333.1712:[C](=[C][C]=C([C])[C]=[C][C]=C([C])[C]=[C][C]1C([C])([C][C])O1)[C]=C([C])[C]=[C][C]=O;339.2191:[C](=[C][C]=[C][C]=[C][C]=C([C])[C]=[C]C12C([C])([C])[C][C]([C]C1([C])O2)[O])[C]=[C][C];349.1888:[C](=[C][C]=[C][C]=[C][C]=C([C])[C]=[C][C]1C([C])([C][C]([C])[O])O1)[C]=C([C])[C]=[C][C]=O;349.2647:[C](=[C][C]=C([C])[C]=[C][C]=C([C])[C]=[C]C12C([C])([C])[C][C][C]C1([C])O2)[C]=C([C])[C];367.2699:[C](=[C][C]=C([C])[C]=[C][C]=C([C])[C]=[C]C12C([C])([C])[C][C]([C]C1([C])O2)[O])[C]=C([C])[C] 408.266445012 CNP0232440 C27H36O3 57.0699:[C4H8]+H+;71.0854:[C5H8+2H]+H+;81.0699:[C6H7+H]+H+;93.0703:[C7H8]+H+;95.0847:[C7H8+2H]+H+;107.0855:[C8H10]+H+;123.0457:[C7H9O2-2H]+;265.169:[C19H23O-2H]+;333.1712:[C23H26O2-H]+;339.2191:[C23H30O2]+H+;349.1888:[C23H27O3-2H]+;349.2647:[C25H32O]+H+;367.2699:[C25H34O2]+H+ UHFFFAOYSA QZOYIQGWDBXSHB 46.15498605786156 57.0699_12.4;71.0854_29.5;81.0699_12.1;93.0703_8.3;95.0847_11.5;107.0855_5.9;123.0457_8.0;265.169_6.9;333.1712_8.4;339.2191_6.3;349.1888_19.7;349.2647_6.5;367.2699_6.3 13 40 1535 1535_CNP0232440 0.7188599648460658 0.4651185630101081 InChI=1S/C22H36N2O5/c1-15-8-9-16(2)24(15)14-19(25)23-11-10-17-12-18(28-22(6,7)27-17)13-20(26)29-21(3,4)5/h8-9,17-18H,10-14H2,1-7H3,(H,23,25) 1268.0;360.0;1226.0;1784.0;908.0;696.0;1630.0;1574.0;820.0;1685.0 2 57.0699:[C]([C])([C])[C];81.0699:[c]([c][c][C])[c][C];123.0457:[c]([c])c([C])n[C]C(=[N])[O];225.1111:[C]([C][C]1[C][C]([C][C]=O)OC([C])([C])O1)N=[C][O];279.1581:[c]1[c][c]n([C]C(=N[C][C][C]2[C][C]OC([C])([C])O2)[O])c1[C];313.166:[C]([C][C]1[C][C]([C]C(=O)O[C]([C])[C])OC([C])([C])O1)N=C([C][n])[O];333.1712:[c]1[c]c([C])n([C][C]=N[C][C][C]2[C][C]([C]C(=O)[O])OC([C])([C])O2)c1[C];339.2191:[C]([C][C]1[C][C]([C]C(=O)OC([C])([C])[C])OC([C])([C])O1)N=[C][C]n[c][C];349.1888:[c]1[c][c]n([C]C(=N[C][C][C]([C][C]([C]C(=O)OC([C])([C])[C])[O])[O])[O])c1[C];367.2699:[C]([C][C]1[C][C]([C]C(=O)OC([C])([C])[C])OC([C])([C])O1)N=[C][C]n([c][C])[c][C] 408.262422252 CNP0409087 C22H36N2O5 57.0699:[C4H9]+;81.0699:[C6H8]+H+;123.0457:[C6H8N2O-H]+;225.1111:[C11H17NO4-2H]+;279.1581:[C15H22N2O3]+H+;313.166:[C15H25N2O5]+;333.1712:[C18H26N2O4-H]+;339.2191:[C18H29N2O4+H]+H+;349.1888:[C18H27N2O5-2H]+;367.2699:[C20H32N2O4+2H]+H+ UHFFFAOYSA VUVYNIDENTVFLK 44.11148118738278 57.0699_12.4;81.0699_12.1;123.0457_8.0;225.1111_8.4;279.1581_11.5;313.166_10.0;333.1712_8.4;339.2191_6.3;349.1888_19.7;367.2699_6.3 10 40 1535 1535_CNP0409087 0.7134486518002275 0.4603249594074601 InChI=1S/C22H36N2O5/c1-21(2,3)29-20(26)16-18-15-17(27-22(4,5)28-18)10-11-23-19(25)9-8-14-24-12-6-7-13-24/h6-7,12-13,17-18H,8-11,14-16H2,1-5H3,(H,23,25) 1268.0;360.0;1784.0;908.0;696.0;1729.0;1585.0;820.0;1586.0 2 57.0699:[C]([C])([C])[C];123.0457:[C]([C][C]n([c])[c])C(=[N])[O];225.1111:[C]([C][C]1[C][C]([C][C]=O)OC([C])([C])O1)N=[C][O];279.1581:[c]1[c][c]n([c]1)[C][C][C]C(=N[C][C][C]2[C][C]O[C]([C])O2)[O];313.166:[C]([C][C]n[c])C(=N[C][C][C]1[C][C]([C]C(=O)[O])OC([C])([C])O1)[O];333.1712:[c]1[c][c]n([c]1)[C][C][C][C]=N[C][C][C]2[C][C]([C]C(=O)[O])OC([C])([C])O2;339.2191:[C]([C][C][n])[C]=N[C][C][C]1[C][C]([C]C(=O)OC([C])([C])[C])OC([C])([C])O1;349.1888:[c]1[c][c]n([c]1)[C][C][C]C(=N[C][C][C]([C][C]([C]C(=O)O[C]([C])[C])[O])[O])[O];367.2699:[C]([C][C]n([c])[c])[C]=N[C][C][C]1[C][C]([C]C(=O)OC([C])([C])[C])OC([C])([C])O1 408.262422252 CNP0321371 C22H36N2O5 57.0699:[C4H9]+;123.0457:[C6H9N2O-2H]+;225.1111:[C11H17NO4-2H]+;279.1581:[C15H22N2O3]+H+;313.166:[C15H24N2O5]+H+;333.1712:[C18H26N2O4-H]+;339.2191:[C18H30N2O4]+H+;349.1888:[C18H27N2O5-2H]+;367.2699:[C20H32N2O4+2H]+H+ UHFFFAOYSA LJLWLEKPWCBNGR 43.65685956624274 57.0699_12.4;123.0457_8.0;225.1111_8.4;279.1581_11.5;313.166_10.0;333.1712_8.4;339.2191_6.3;349.1888_19.7;367.2699_6.3 9 40 1535 1535_CNP0321371 0.7102593594097164 0.359552703574543 InChI=1S/C27H36O3/c1-22(12-7-8-13-23(2)16-11-21-28)14-9-15-24(3)18-19-26(30)27(5,6)20-10-17-25(4)29/h7-9,11-16,18-19,21H,10,17,20H2,1-6H3 1091.0;696.0;696.0;1060.0;448.0;696.0;896.0;696.0;1091.0;1191.0;1091.0;448.0 2 57.0699:[C]([C])([C])[C];71.0854:[C]([C])[C]([C])[C];81.0699:[C]([C])=C([C])[C]=[C];93.0703:[C](=[C])[C]=C([C])[C]=[C];95.0847:[C](=[C])[C]=C([C])[C]=[C];107.0855:[C](=[C][C]=[C][C])C([C])=[C];111.1173:[C]([C][C][C]([C])[C])[C][C];113.1323:[C]([C][C][C]([C])[C])[C][C];265.169:[C](=[C][C]=C([C])[C]=[C][C]=C([C])[C]=[C][C]=O)[C]=C([C])[C]=[C][C];339.2191:[C](=[C][C]=C([C])[C]=[C][C]=C([C])[C]=[C]C(C([C])([C])[C])=O)[C]=C([C])[C]=[C][C]=O;349.2647:[C](=[C][C]=C([C])[C]=[C][C]=C([C])[C]=[C]C(C([C])([C])[C][C][C])=O)[C]=C([C])[C]=[C][C];367.2699:[C](=[C][C]=C([C])[C]=[C][C]=C([C])[C]=[C]C(C([C])([C])[C][C][C])=O)[C]=C([C])[C]=[C][C]=O 408.266445012 CNP0344117 C27H36O3 57.0699:[C4H8]+H+;71.0854:[C5H10]+H+;81.0699:[C6H7+H]+H+;93.0703:[C7H8]+H+;95.0847:[C7H8+2H]+H+;107.0855:[C8H10]+H+;111.1173:[C8H15]+;113.1323:[C8H15+H]+H+;265.169:[C19H21O]+;339.2191:[C23H29O2+H]+H+;349.2647:[C25H33O]+;367.2699:[C25H33O2+H]+H+ UHFFFAOYSA VJDIRPCMDCBBTO 34.099697541541445 57.0699_12.4;71.0854_29.5;81.0699_12.1;93.0703_8.3;95.0847_11.5;107.0855_5.9;111.1173_5.8;113.1323_33.8;265.169_6.9;339.2191_6.3;349.2647_6.5;367.2699_6.3 12 40 1535 1535_CNP0344117 0.6470129236726201 0.3342095598784193 InChI=1S/C27H36O3/c1-24-16-19-10-12-26(11-9-18(15-26)13-17-7-5-4-6-8-17)25(24,2)22(19)23-20(28)14-21(30-3)27(23,24)29/h4-8,14,18-19,21-23,28-29H,9-13,15-16H2,1-3H3 1144.0;1156.0;1144.0;1044.0;448.0;696.0;1044.0;1244.0;1144.0;1392.0;1592.0;2120.0;1392.0 2 57.0699:[C][C][C][C];71.0854:[C][C][C]([C])[C];81.0699:[C]1[C][C]([C])[C][C]1;93.0703:[c]1[c][c][c]c([c]1)[C];95.0847:[C]1[C][C][C][C]1[C][C];107.0855:[C]1[C][C]([C])[C][C]1[C][C];111.1173:[C]1[C][C]([C])[C][C]1[C][C];163.1504:[C]1[C][C]2[C][C]([C])C([C])([C]2)C1([C])[C];265.169:[C]1[C]C2([C])C([C])([C]1[C]3C(=[C][C](C32[O])O[C])[O])[C]([C])[C];313.166:[C]1[C][C]2[C]C3([C])C([C])([C]2[C]4C(=[C][C](C43[O])O[C])[O])[C]1[C][C][C][c];339.2191:[c]1[c][c][c]c([c]1)[C][C]2[C][C]C3([C][C][C][C]([C]C(=[C][C]O[C])[O])[C]3[C])[C]2;349.2647:[c]1[c][c][c]c([c]1)[C][C]2[C][C]C3([C][C][C]4[C]C5([C])C3([C])[C]4[C][C]5[C]O[C])[C]2;367.2699:[c]1[c][c][c]c([c]1)[C][C]2[C][C]C3([C][C][C]4[C]C5([C])C3([C])[C]4[C]C5([C]O[C])[O])[C]2 408.266445012 CNP0097039 C27H36O3 57.0699:[C4H7+H]+H+;71.0854:[C5H9+H]+H+;81.0699:[C6H9]+;93.0703:[C7H7+H]+H+;95.0847:[C7H11]+;107.0855:[C8H13-2H]+;111.1173:[C8H13+H]+H+;163.1504:[C12H18]+H+;265.169:[C16H22O3+2H]+H+;313.166:[C20H27O3-2H]+;339.2191:[C23H30O2]+H+;349.2647:[C25H31O+H]+H+;367.2699:[C25H34O2]+H+ UHFFFAOYSA CFYWJOPGYQODMB 31.69617359025936 57.0699_12.4;71.0854_29.5;81.0699_12.1;93.0703_8.3;95.0847_11.5;107.0855_5.9;111.1173_5.8;163.1504_6.3;265.169_6.9;313.166_10.0;339.2191_6.3;349.2647_6.5;367.2699_6.3 13 40 1535 1535_CNP0097039 0.6553288201901984 0.3325678003197032 InChI=1S/C27H36O3/c1-24-19-10-12-26(11-9-18(16-26)13-17-7-5-4-6-8-17)25(24,2)20(14-19)23-21(28)15-22(30-3)27(23,24)29/h4-8,15,18-20,22-23,28-29H,9-14,16H2,1-3H3 1144.0;1156.0;1144.0;1044.0;448.0;696.0;1044.0;1244.0;1144.0;1392.0;1592.0;2120.0;1492.0 2 57.0699:[C][C][C][C];71.0854:[C][C][C]([C])[C];81.0699:[C]1[C][C]([C])[C][C]1;93.0703:[c]1[c][c][c]c([c]1)[C];95.0847:[C]1[C][C][C][C]1[C][C];107.0855:[C]1[C][C]([C])[C][C]1[C][C];111.1173:[C]1[C][C]([C])[C][C]1[C][C];163.1504:[C]1[C][C]2[C][C]C([C])([C]2[C])C1([C])[C];265.169:[C]1[C][C]2[C]3C(=[C][C](C3(C1([C])C2([C])[C]([C])[C])[O])O[C])[O];313.166:[C]1[C][C]2[C][C]3[C]4C(=[C][C](C4(C2([C])C3([C])[C]1[C][C][C][c])[O])O[C])[O];339.2191:[c]1[c][c][c]c([c]1)[C][C]2[C][C]C3([C][C][C]([C])C([C])([C]3[C])[C]([C]O[C])[O])[C]2;349.2647:[c]1[c][c][c]c([c]1)[C][C]2[C][C]C3([C][C][C]4[C][C]5[C][C]([C]O[C])C4([C])C53[C])[C]2;367.2699:[c]1[c][c][c]c([c]1)[C][C]2[C][C]C3([C][C][C]4[C][C]5[C]C([C]O[C])(C4([C])C53[C])[O])[C]2 408.266445012 CNP0097052 C27H36O3 57.0699:[C4H7+H]+H+;71.0854:[C5H9+H]+H+;81.0699:[C6H9]+;93.0703:[C7H7+H]+H+;95.0847:[C7H11]+;107.0855:[C8H13-2H]+;111.1173:[C8H13+H]+H+;163.1504:[C12H18]+H+;265.169:[C16H22O3+2H]+H+;313.166:[C20H27O3-2H]+;339.2191:[C23H32O2-H]+;349.2647:[C25H31O+H]+H+;367.2699:[C25H34O2]+H+ UHFFFAOYSA NOASNVCWMDMJSW 31.540470396175195 57.0699_12.4;71.0854_29.5;81.0699_12.1;93.0703_8.3;95.0847_11.5;107.0855_5.9;111.1173_5.8;163.1504_6.3;265.169_6.9;313.166_10.0;339.2191_6.3;349.2647_6.5;367.2699_6.3 13 40 1535 1535_CNP0097052 0.6545362231775748 0.3066341272509552 InChI=1S/C27H36O3/c1-22-23(18-14-20-25(22)28)16-12-10-8-6-4-2-3-5-7-9-11-13-17-24-19-15-21-26(29)27(24)30/h2,4,8,10,14-15,18-21,28-30H,3,5-7,9,11-13,16-17H2,1H3 1324.0;696.0;696.0;696.0;1224.0;796.0;696.0;796.0;696.0;896.0;348.0;796.0;1672.0;1224.0 2 57.0699:[C]([C])[C][C];71.0854:[C]([C])[C][C][C];81.0699:[C](=[C])[C][C]=[C][C];93.0703:[C](=[C])[C][C]=[C][C][C];95.0847:[C](=[C])[C][C]=[C][C][C];107.0855:[C][C]=[C][C][C]=[C][C][C];111.1173:[C]([C]=[C])[C][C][C][C][C];113.1323:[C]([C]=[C])[C][C][C][C][C];123.0457:[c]1[c][c]c(c(c1[C])[O])[O];163.1504:[C]([C]=[C][C][C]=[C])[C][C][C][C][C][C];219.2112:[C]([C]=[C][C][C]=[C][C][C][c][c][C])[C][C][C][C][C];339.2191:[C]([C]=[C][C][C]=[C][C][C][c][c][c])[C][C][C][C][C][C]c1[c][c][c]c(c1[O])[O];349.2647:[C]([C]=[C][C][C]=[C][C][C]c1[c][c][c]c(c1[C])[O])[C][C][C][C][C][C][c][c][c][c];367.2699:[C]([C]=[C][C][C]=[C][C][C]c([c][c])[c][C])[C][C][C][C][C][C]c1[c][c][c]c(c1[O])[O] 408.266445012 CNP0155847 C27H36O3 57.0699:[C4H8]+H+;71.0854:[C5H10]+H+;81.0699:[C6H8]+H+;93.0703:[C7H10-H]+;95.0847:[C7H10]+H+;107.0855:[C8H12-H]+;111.1173:[C8H14]+H+;113.1323:[C8H14+2H]+H+;123.0457:[C7H7O2]+;163.1504:[C12H20-H]+;219.2112:[C16H25+H]+H+;339.2191:[C23H31O2]+;349.2647:[C25H34O-H]+;367.2699:[C25H34O2]+H+ UHFFFAOYSA XYPNUVLQCJMRLN 29.08094110048688 57.0699_12.4;71.0854_29.5;81.0699_12.1;93.0703_8.3;95.0847_11.5;107.0855_5.9;111.1173_5.8;113.1323_33.8;123.0457_8.0;163.1504_6.3;219.2112_6.3;339.2191_6.3;349.2647_6.5;367.2699_6.3 14 40 1535 1535_CNP0155847 0.6328731709540655 0.2962348488155016 InChI=1S/C27H36O3/c1-19(9-7-11-21(3)14-26-15-22(4)18-30-26)8-6-10-20(2)12-13-24-17-25(28)16-23(5)27(24)29/h8,11-12,15-18,28-29H,6-7,9-10,13-14H2,1-5H3 896.0;1584.0;896.0;796.0;1224.0;1160.0;796.0;796.0;896.0;796.0;348.0;960.0;1772.0;1224.0 2 57.0699:C([C])(=[C])[C];71.0854:[C]([C])C([C])=[C];81.0699:[C]([C])C([C])=[C][C];93.0703:[C]([C])=C([C])[C][C][C];95.0847:[C]([C][C])=C([C])[C][C];107.0855:[C]([C][C]=[C][C])C([C])=[C];111.1173:[C]([C][C]=[C][C])C([C])=[C];121.0289:[c]1[c]c([c]c([C])c1[O])[O];123.0457:c1([C])[c]c([c][c]c1[O])[O];163.1504:[C]([C][C][C][C])=C([C])[C][C][C]=[C][C];219.2112:[C]([C][C]C([C])=[C][C][c])=C([C])[C][C][C]=C([C])[C];339.2191:[C]([C][C]C([C])=[C][C][c][c][c][O])=C([C])[C][C][C]=C([C])[C]c1[c]c([C])[c]o1;349.2647:[C]([C][C]C([C])=[C][C]c([c])[c][c][C])=C([C])[C][C][C]=C([C])[C]c1[c]c([C])[c]o1;367.2699:[C]([C][C]C([C])=[C][C]c([c])c([c][C])[O])=C([C])[C][C][C]=C([C])[C]c1[c]c([C])[c]o1 408.266445012 CNP0084381 C27H36O3 57.0699:[C4H6+2H]+H+;71.0854:[C5H8+2H]+H+;81.0699:[C6H10-H]+;93.0703:[C7H11-2H]+;95.0847:[C7H12-H]+;107.0855:[C8H12-H]+;111.1173:[C8H12+2H]+H+;121.0289:[C7H6O2-H]+;123.0457:[C7H7O2]+;163.1504:[C12H19]+;219.2112:[C16H24+2H]+H+;339.2191:[C23H31O2]+;349.2647:[C25H32O]+H+;367.2699:[C25H34O2]+H+ UHFFFAOYSA JSWCFSFLFKARNJ 28.09468165709008 57.0699_12.4;71.0854_29.5;81.0699_12.1;93.0703_8.3;95.0847_11.5;107.0855_5.9;111.1173_5.8;121.0289_26.7;123.0457_8.0;163.1504_6.3;219.2112_6.3;339.2191_6.3;349.2647_6.5;367.2699_6.3 14 40 1535 1535_CNP0084381 0.6250952101912176 0.2900969961371611 InChI=1S/C27H36O3/c1-19(25-21(3)18-27(7,29)23(5)30-25)15-13-11-9-8-10-12-14-16-26(6)17-20(2)24(28)22(26)4/h8-18,22-23,25,29H,1-7H3 1144.0;1268.0;1508.0;896.0;696.0;1144.0;896.0;896.0;1508.0;908.0;796.0;1508.0 2 57.0699:[C]([C])[C][C];71.0854:[C]([C])[C]([C])[C];81.0699:[C]=[C][C]=[C][C]=[C];93.0703:[C](=[C])[C]=[C][C]=[C][C];95.0847:[C](=[C])[C]=[C][C]=[C][C];107.0855:[C](=[C][C]=[C][C]=[C])[C]=[C];111.1173:[C]([C])=[C]C([C])([C])[C][C];163.1504:[C]([C])=[C][C]=[C]C([C])([C]=[C][C])[C][C];265.169:[C](=[C][C]=[C][C]=[C])[C]=[C][C]=C([C])[C]1C([C])=[C][C]([C])[C]([C])O1;339.2191:[C](=[C][C]=[C][C]=[C][C]([C])[C][C])[C]=[C][C]=C([C])[C]1C([C])=[C]C([C])([C]([C])O1)[O];349.2647:[C](=[C][C]=[C][C]=[C]C1([C])[C]=C([C])C([C]1[C])=O)[C]=[C][C]=C([C])[C]C([C])=[C][C][C];367.2699:[C](=[C][C]=[C][C]=[C]C([C])([C]=[C][C])[C][C])[C]=[C][C]=[C][C]1C([C])=[C]C([C])([C]([C])O1)[O] 408.266445012 CNP0283409 C27H36O3 57.0699:[C4H7+H]+H+;71.0854:[C5H8+2H]+H+;81.0699:[C6H6+2H]+H+;93.0703:[C7H8]+H+;95.0847:[C7H8+2H]+H+;107.0855:[C8H8+2H]+H+;111.1173:[C8H12+2H]+H+;163.1504:[C12H16+2H]+H+;265.169:[C19H23O-2H]+;339.2191:[C23H32O2-H]+;349.2647:[C25H30O+2H]+H+;367.2699:[C25H33O2+H]+H+ UHFFFAOYSA AWKOIWWVZPOTLM 27.512572503674807 57.0699_12.4;71.0854_29.5;81.0699_12.1;93.0703_8.3;95.0847_11.5;107.0855_5.9;111.1173_5.8;163.1504_6.3;265.169_6.9;339.2191_6.3;349.2647_6.5;367.2699_6.3 12 40 1535 1535_CNP0283409 0.6166124203738859 0.2258280086085484 InChI=1S/C23H32N6O/c1-27(12-17-5-3-2-4-6-17)13-20-14-29(26-25-20)15-21-11-18-9-10-28(21)16-22(18)23(30)24-19-7-8-19/h2-6,14,18-19,21-22H,7-13,15-16H2,1H3,(H,24,30) 1713.0;1729.0;405.0;1784.0;1158.0;1158.0;1729.0;918.0 2 57.0699:[C][C][C][C];81.0699:[c]([c])c([c][c])[C];93.0703:[c]1[c][c][c]c([c]1)[C];123.0457:[C]1[C][C][C]([C][N]1)C(=[N])[O];225.1111:[c]1[c][c][c]c([c]1)[C][N][C]c2[c]n([C][C][C])nn2;313.166:[C]1[C][C]2[C][C]([C]n3[c]c([C]N([C])[C][c][c])nn3)N1[C][C]2C(=[N])[O];339.2191:[c]1[c][c][c]c([c]1)[C][N][C]c2[c]n([C][C]3[C][C]4[C][C]N3[C][C]4[C][O])nn2;367.2699:[c]([c])c([c])[C]N([C])[C]c1[c]n([C][C]2[C][C]3[C][C]N2[C][C]3[C]=N[C]4[C][C]4)nn1 408.263759644 CNP0080791 C23H32N6O 57.0699:[C4H7+H]+H+;81.0699:[C6H6+2H]+H+;93.0703:[C7H7+H]+H+;123.0457:[C6H9N2O-2H]+;225.1111:[C13H15N4-2H]+;313.166:[C16H23N6O-2H]+;339.2191:[C19H24N5O]+H+;367.2699:[C21H28N6+2H]+H+ UHFFFAOYSA UHSFBSCCYXLALK 21.41735193033698 57.0699_12.4;81.0699_12.1;93.0703_8.3;123.0457_8.0;225.1111_8.4;313.166_10.0;339.2191_6.3;367.2699_6.3 8 40 1535 1535_CNP0080791 0.5854684461970695 1.0 InChI=1S/C12H14O4/c1-3-15-11(13)9-7-5-6-8-10(9)12(14)16-4-2/h5-8H,3-4H2,1-2H3 CCMSLIB00003135032 FLKPEMZONWLCSK 629 629_CCMSLIB00003135032 1.0 1.0 InChI=1S/C12H14O4/c1-3-15-11(13)9-7-5-6-8-10(9)12(14)16-4-2/h5-8H,3-4H2,1-2H3 CCMSLIB00003135405 FLKPEMZONWLCSK 636 636_CCMSLIB00003135405 1.0 1.0 InChI=1S/C19H12O3/c20-16-8-4-3-7-14(16)18-11-17(21)15-10-9-12-5-1-2-6-13(12)19(15)22-18/h1-11,20H CCMSLIB00010115016 ZKMLQDNHMSFULN 797 797_CCMSLIB00010115016 1.0 1.0 InChI=1S/C12H14O4/c1-3-15-11(13)9-7-5-6-8-10(9)12(14)16-4-2/h5-8H,3-4H2,1-2H3 CCMSLIB00003135966 FLKPEMZONWLCSK 1026 1026_CCMSLIB00003135966 1.0 1.0 InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3 CCMSLIB00005738172 DOIRQSBPFJWKBE 1030 1030_CCMSLIB00005738172 1.0 1.0 InChI=1S/C13H24N2O4/c1-2-3-4-5-6-7-12(17)15-10(13(18)19)8-9-11(14)16/h10H,2-9H2,1H3,(H2,14,16)(H,15,17)(H,18,19) CCMSLIB00011434967 YUTPMTLNRLENJI 1102 1102_CCMSLIB00011434967 1.0 1.0 InChI=1S/C15H24O4/c1-9-5-11(18)12-13(2,3)6-10(17)7-14(12,4)15(9,19)8-16/h5,10,12,16-17,19H,6-8H2,1-4H3 CCMSLIB00004700208 MMMVWBXLRFTTSV 1108 1108_CCMSLIB00004700208 1.0 1.0 InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3 CCMSLIB00003138626 DOIRQSBPFJWKBE 1353 1353_CCMSLIB00003138626 1.0 1.0 InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3 CCMSLIB00000569109 DOIRQSBPFJWKBE 1438 1438_CCMSLIB00000569109 1.0 1.0 InChI=1S/C24H38O4/c1-3-5-7-9-11-15-19-27-23(25)21-17-13-14-18-22(21)24(26)28-20-16-12-10-8-6-4-2/h13-14,17-18H,3-12,15-16,19-20H2,1-2H3 CCMSLIB00003140109 MQIUGAXCHLFZKX 1519 1519_CCMSLIB00003140109 1.0 1.0 InChI=1S/C17H18O9/c18-6-11-13(20)14(21)15(22)17(26-11)25-10-5-9(16(23)24)12(19)8-4-2-1-3-7(8)10/h1-5,11,13-15,17-22H,6H2,(H,23,24)/t11-,13-,14+,15-,17-/m1/s1 CCMSLIB00004698143 SGTNXGSCHXKQJX 1533 1533_CCMSLIB00004698143 1.0 1.0 InChI=1S/C13H24O4/c1-17-13(16)11-9-7-5-3-2-4-6-8-10-12(14)15/h2-11H2,1H3,(H,14,15) 896.0;696.0;348.0;896.0;708.0;808.0;460.0;896.0;696.0 2 81.0702:[C][C][C][C][C][C];83.0863:[C][C][C][C][C][C];87.0445:[C]([C])[C]C(=O)[O];95.0863:[C]([C][C][C][C][C])[C];97.064:[C]([C])[C][C][C][C]=O;99.081:[C]([C])[C][C][C][C]=O;109.1026:[C]([C][C][C][C][C])[C][C];111.1158:[C]([C][C][C][C][C])[C][C];211.1331:[C]([C][C][C][C][C]C(=O)[O])[C][C][C][C][C]=O 244.167459248 CNP0162114 C13H24O4 81.0702:[C6H11-2H]+;83.0863:[C6H11]+;87.0445:[C4H7O2]+;95.0863:[C7H13-2H]+;97.064:[C6H9O]+;99.081:[C6H9O+H]+H+;109.1026:[C8H15-2H]+;111.1158:[C8H15]+;211.1331:[C12H20O3-H]+ UHFFFAOYSA REGGDLIBDASKGE 183.48208467798503 81.0702_173.9;83.0863_259.0;87.0445_259.0;95.0863_236.8;97.064_148.0;99.081_181.3;109.1026_155.4;111.1158_166.5;211.1331_281.2 9 30 1056 1056_CNP0162114 1.0 0.9771316139380736 InChI=1S/C13H24O4/c1-9-7-13(16,17)8-11(2,3)10(9)5-6-12(4,14)15/h7,10,14-17H,5-6,8H2,1-4H3 1044.0;1044.0;696.0;1244.0;1044.0;1320.0;1420.0;1044.0;708.0;1144.0;1244.0 2 81.0702:[C][C][C]C([C])=[C];83.0863:[C]([C])C([C])([C])[C];87.0445:[C]([C])=[C][C]([O])[O];93.0709:C([C])(=[C])[C][C]([C])[C];95.0863:C([C])(=[C])[C][C]([C])[C];97.064:[C]([C])([C])[C][C]([C])[O];99.081:[C]([C])([C])[C][C]([C])[O];109.1026:C([C])(=[C])[C]([C])[C]([C])[C];111.1158:C([C])(=[C])[C]([C])[C]([C])[C];135.1176:[C][C][C](C([C])=[C])C([C])([C])[C];211.1331:[C]([C][C]1[C]=[C]C([C]C1([C])[C])([O])[O])[C]([C])[O] 244.167459248 CNP0103338 C13H24O4 81.0702:[C6H9]+;83.0863:[C6H11]+;87.0445:[C4H6O2]+H+;93.0709:[C7H11-2H]+;95.0863:[C7H11]+;97.064:[C6H9O]+;99.081:[C6H9O+H]+H+;109.1026:[C8H13]+;111.1158:[C8H13+H]+H+;135.1176:[C10H17-2H]+;211.1331:[C12H19O3]+ UHFFFAOYSA APOIUMVPTCBLQD 179.2861455301218 81.0702_173.9;83.0863_259.0;87.0445_259.0;93.0709_148.0;95.0863_236.8;97.064_148.0;99.081_181.3;109.1026_155.4;111.1158_166.5;135.1176_247.9;211.1331_281.2 11 30 1056 1056_CNP0103338 0.004051999473387396 0.9494630773853726 InChI=1S/C13H24O4/c1-11(14)8-6-4-3-5-7-9-12(15)10-13(16)17-2/h12,15H,3-10H2,1-2H3 1291.0;796.0;808.0;1291.0;796.0;348.0;460.0;1291.0;1091.0 2 81.0702:[C]([C])[C][C][C][C];83.0863:[C]([C][C][C][C])[C];87.0445:[C]([C])([C][C]=O)[O];95.0863:[C]([C][C])[C][C][C][C];97.064:[C]([C][C])[C][C][C]=O;99.081:[C]([C])[C][C]C([C])=O;109.1026:[C]([C][C][C])[C][C][C][C];111.1158:[C]([C][C][C])[C][C][C][C];211.1331:[C]([C][C][C][C][C]([C][C]=O)[O])[C][C]C([C])=O 244.167459248 CNP0281589 C13H24O4 81.0702:[C6H11-2H]+;83.0863:[C6H12-H]+;87.0445:[C4H5O2+H]+H+;95.0863:[C7H13-2H]+;97.064:[C6H10O-H]+;99.081:[C6H11O]+;109.1026:[C8H15-2H]+;111.1158:[C8H15]+;211.1331:[C12H20O3-H]+ UHFFFAOYSA HIVPYRXMOMQRRU 174.20946476344318 81.0702_173.9;83.0863_259.0;87.0445_259.0;95.0863_236.8;97.064_148.0;99.081_181.3;109.1026_155.4;111.1158_166.5;211.1331_281.2 9 30 1056 1056_CNP0281589 0.004006532289412187 0.8941691580614219 InChI=1S/C13H24O4/c1-3-6-11(14)7-4-8-12(15)9-5-10-13(16)17-2/h4,8,11-12,14-15H,3,5-7,9-10H2,1-2H3 1072.0;972.0;348.0;908.0;708.0;796.0;696.0;460.0 2 81.0702:[C]([C])[C][C][C][C];83.0863:[C]([C])[C][C][C][C];87.0445:[C]([C])C(=O)O[C];93.0709:[C]([C])[C][C][C][C]=[C];95.0863:[C]([C])[C][C][C][C]=[C];97.064:[C]([C])[C]([C][C]=[C])[O];99.081:[C]([C])[C]([C][C]=[C])[O];211.1331:[C]([C])[C][C]([C][C]=[C][C]([C][C][C][C]=O)[O])[O] 244.167459248 CNP0102423 C13H24O4 81.0702:[C6H10-H]+;83.0863:[C6H10]+H+;87.0445:[C4H7O2]+;93.0709:[C7H11-2H]+;95.0863:[C7H11]+;97.064:[C6H10O-H]+;99.081:[C6H10O]+H+;211.1331:[C12H20O3-H]+ UHFFFAOYSA SLUGLMGEKXEJJI 164.0640211758684 81.0702_173.9;83.0863_259.0;87.0445_259.0;93.0709_148.0;95.0863_236.8;97.064_148.0;99.081_181.3;211.1331_281.2 8 30 1056 1056_CNP0102423 0.003913215037488672 0.8662141077092469 InChI=1S/C13H24O4/c1-9(2)11-5-4-10(3)8-12(11)17-13(15)16-7-6-14/h9-12,14H,4-8H2,1-3H3 1244.0;796.0;808.0;1256.0;1056.0;448.0;1244.0;796.0 2 81.0702:[C]([C][C]([C])[C])[C];83.0863:[C]([C])[C][C]([C])[C];95.0863:[C]1[C][C]([C])[C][C][C]1;97.064:[C]([C])([C])[C]([C])[C][O];99.081:[C]([C])([C])[C]([C])[C][O];109.1026:[C]([C][C]([C])[C])[C][C][C];111.1158:[C]([C][C][C])[C][C]([C])[C];211.1331:[C]1[C][C]([C])[C][C]([C]1[C]([C])[C])OC(=O)O[C] 244.167459248 CNP0293651 C13H24O4 81.0702:[C6H11-2H]+;83.0863:[C6H12-H]+;95.0863:[C7H12-H]+;97.064:[C6H11O-2H]+;99.081:[C6H11O]+;109.1026:[C8H15-2H]+;111.1158:[C8H16-H]+;211.1331:[C12H20O3-H]+ UHFFFAOYSA JFKCVAZSEWPOIX 158.93477025997328 81.0702_173.9;83.0863_259.0;95.0863_236.8;97.064_148.0;99.081_181.3;109.1026_155.4;111.1158_166.5;211.1331_281.2 8 30 1056 1056_CNP0293651 0.0038202328374986475 0.8633630459267131 InChI=1S/C13H24O4/c1-4-5-10(14)8(2)11-6-7-12(17-11)9(3)13(15)16/h8-12,14H,4-7H2,1-3H3,(H,15,16) 908.0;708.0;708.0;1168.0;696.0;696.0;708.0;1168.0;1068.0 2 81.0702:[C]([C])[C][C][C][C];83.0863:[C]([C])[C][C][C][C];87.0445:[C]([C])([C])C(=O)[O];95.0863:[C]([C])[C][C][C]([C])[C];97.064:[C]1[C][C]O[C]1[C][C];99.081:[C]1[C][C]([C][C])O[C]1;109.1026:[C]([C])[C][C][C]([C])[C][C];111.1158:[C]([C])[C][C][C]([C])[C][C];211.1331:[C]([C])[C][C]([C])[C]1[C][C][C]([C]([C])C(=O)[O])O1 244.167459248 CNP0131196 C13H24O4 81.0702:[C6H11-2H]+;83.0863:[C6H11]+;87.0445:[C4H6O2]+H+;95.0863:[C7H12-H]+;97.064:[C6H9O]+;99.081:[C6H10O]+H+;109.1026:[C8H14-H]+;111.1158:[C8H14]+H+;211.1331:[C12H19O3]+ UHFFFAOYSA PHBJNSWUIXMFPC 158.41165150056824 81.0702_173.9;83.0863_259.0;87.0445_259.0;95.0863_236.8;97.064_148.0;99.081_181.3;109.1026_155.4;111.1158_166.5;211.1331_281.2 9 30 1056 1056_CNP0131196 0.0038377015334030433 0.8453807787615198 InChI=1S/C13H24O4/c1-2-3-4-5-6-7-11(15)12-10(8-14)9-17-13(12)16/h10-12,14-15H,2-9H2,1H3 796.0;896.0;1244.0;796.0;448.0;808.0;708.0 2 83.0863:[C]([C])[C][C][C][C];87.0445:[C]1[C]OC([C]1)=O;97.064:[C]([C])[C][C][C]([C])[O];99.081:[C]([C])[C][C][C][C][O];109.1026:[C]([C])[C][C][C][C][C][C];111.1158:[C]([C])[C][C][C][C][C][C];211.1331:[C]([C])[C][C][C][C][C][C]([C]1[C][C]OC1=O)[O] 244.167459248 CNP0169634 C13H24O4 83.0863:[C6H12-H]+;87.0445:[C4H4O2+2H]+H+;97.064:[C6H11O-2H]+;99.081:[C6H12O-H]+;109.1026:[C8H14-H]+;111.1158:[C8H14]+H+;211.1331:[C12H20O3-H]+ UHFFFAOYSA MIVWVMMAZAALNA 155.11222763386212 83.0863_259.0;87.0445_259.0;97.064_148.0;99.081_181.3;109.1026_155.4;111.1158_166.5;211.1331_281.2 7 30 1056 1056_CNP0169634 0.003805874730174641 0.8373873168875233 InChI=1S/C13H24O4/c1-9(2)5-3-4-6-11(15)12-10(7-14)8-17-13(12)16/h9-12,14-15H,3-8H2,1-2H3 796.0;896.0;1244.0;1044.0;448.0;808.0;708.0 2 83.0863:[C]([C][C][C][C])[C];87.0445:[C]1[C]OC([C]1)=O;97.064:[C]([C][C])[C][C]([C])[O];99.081:[C]([C][C])[C][C]([C])[O];109.1026:[C]([C][C][C]([C])[C])[C][C];111.1158:[C]([C][C][C]([C])[C])[C][C];211.1331:[C]([C][C][C]([C])[C])[C][C]([C]1[C][C]OC1=O)[O] 244.167459248 CNP0198454 C13H24O4 83.0863:[C6H12-H]+;87.0445:[C4H4O2+2H]+H+;97.064:[C6H11O-2H]+;99.081:[C6H11O]+;109.1026:[C8H14-H]+;111.1158:[C8H14]+H+;211.1331:[C12H20O3-H]+ UHFFFAOYSA XRKZVXDFKCVICZ 153.64557058542724 83.0863_259.0;87.0445_259.0;97.064_148.0;99.081_181.3;109.1026_155.4;111.1158_166.5;211.1331_281.2 7 30 1056 1056_CNP0198454 0.0037886370551560573 0.8373873168875233 InChI=1S/C13H24O4/c1-9(2)5-3-4-6-12(15)11-7-10(8-14)17-13(11)16/h9-12,14-15H,3-8H2,1-2H3 796.0;896.0;1244.0;1044.0;448.0;808.0;708.0 2 83.0863:[C]([C][C][C][C])[C];87.0445:[C]1[C][C]C(=O)O1;97.064:[C]([C])[C][C]([C][C])[O];99.081:[C]([C])[C][C]([C][C])[O];109.1026:[C]([C][C][C]([C])[C])[C][C];111.1158:[C]([C][C][C]([C])[C])[C][C];211.1331:[C]([C][C][C]([C])[C])[C][C]([C]1[C][C]OC1=O)[O] 244.167459248 CNP0247654 C13H24O4 83.0863:[C6H12-H]+;87.0445:[C4H4O2+2H]+H+;97.064:[C6H11O-2H]+;99.081:[C6H11O]+;109.1026:[C8H14-H]+;111.1158:[C8H14]+H+;211.1331:[C12H20O3-H]+ UHFFFAOYSA VPZJYBYUQWBRKZ 153.64557058542724 83.0863_259.0;87.0445_259.0;97.064_148.0;99.081_181.3;109.1026_155.4;111.1158_166.5;211.1331_281.2 7 30 1056 1056_CNP0247654 0.003788240188856616 0.8372470189701032 InChI=1S/C13H24O4/c1-11(14)7-4-3-5-8-12(15)9-6-10-13(16)17-2/h6,10-12,14-15H,3-5,7-9H2,1-2H3 908.0;708.0;448.0;908.0;796.0;696.0;460.0 2 81.0702:[C]([C][C])[C][C][C];83.0863:[C]([C][C])[C][C][C];87.0445:[C](=[C])C(=O)O[C];95.0863:[C]([C][C][C])[C][C][C];97.064:[C]([C])[C]([C][C]=[C])[O];99.081:[C]([C])[C]([C][C]=[C])[O];211.1331:[C]([C][C][C][C]([C][C]=[C][C]=O)[O])[C][C]([C])[O] 244.167459248 CNP0436213 C13H24O4 81.0702:[C6H11-2H]+;83.0863:[C6H11]+;87.0445:[C4H5O2+H]+H+;95.0863:[C7H13-2H]+;97.064:[C6H10O-H]+;99.081:[C6H10O]+H+;211.1331:[C12H20O3-H]+ UHFFFAOYSA YMVOPCVZPBIGSM 153.619828431063 81.0702_173.9;83.0863_259.0;87.0445_259.0;95.0863_236.8;97.064_148.0;99.081_181.3;211.1331_281.2 7 30 1056 1056_CNP0436213 0.0037922173568104324 0.8274963036325629 InChI=1S/C13H24O4/c1-9(2)6-4-5-7-10(14)12-11(16-3)8-17-13(12)15/h9-12,14H,4-8H2,1-3H3 796.0;1044.0;1244.0;1044.0;460.0;808.0;708.0 2 83.0863:[C]([C][C][C][C])[C];87.0445:[C]([C][O])[C]O[C];97.064:[C]([C][C])[C][C]([C])[O];99.081:[C]([C][C])[C][C]([C])[O];109.1026:[C]([C][C][C]([C])[C])[C][C];111.1158:[C]([C][C][C]([C])[C])[C][C];211.1331:[C]([C][C][C]([C])[C])[C][C]([C]1[C][C]OC1=O)[O] 244.167459248 CNP0339550 C13H24O4 83.0863:[C6H12-H]+;87.0445:[C4H7O2]+;97.064:[C6H11O-2H]+;99.081:[C6H11O]+;109.1026:[C8H14-H]+;111.1158:[C8H14]+H+;211.1331:[C12H20O3-H]+ UHFFFAOYSA KZBUUDBZBXMITR 151.8307468538295 83.0863_259.0;87.0445_259.0;97.064_148.0;99.081_181.3;109.1026_155.4;111.1158_166.5;211.1331_281.2 7 30 1056 1056_CNP0339550 0.003765053326666689 0.8109567133241995 InChI=1S/C13H24O4/c1-16-12(14)10-8-6-4-3-5-7-9-11-13(15)17-2/h3-11H2,1-2H3 796.0;348.0;708.0;808.0;460.0;796.0 2 83.0863:[C][C][C][C][C][C];87.0445:[C]([C])C(=O)O[C];97.064:[C]([C])[C][C][C][C]=O;99.081:[C]([C])[C][C][C][C]=O;111.1158:[C]([C][C][C][C][C])[C][C];211.1331:[C]([C][C][C][C][C]C(=O)O[C])[C][C][C][C]=O 244.167459248 CNP0276425 C13H24O4 83.0863:[C6H12-H]+;87.0445:[C4H7O2]+;97.064:[C6H9O]+;99.081:[C6H9O+H]+H+;111.1158:[C8H16-H]+;211.1331:[C12H20O3-H]+ UHFFFAOYSA LADJFIHHYMBJHB 148.7960283443312 83.0863_259.0;87.0445_259.0;97.064_148.0;99.081_181.3;111.1158_166.5;211.1331_281.2 6 30 1056 1056_CNP0276425 0.003707877816241788 0.7860272235333422 InChI=1S/C13H24O4/c1-11(2)9(10(14)16-6)7-8-13(5,17-11)12(3,4)15/h9,15H,7-8H2,1-6H3 1168.0;1056.0;696.0;1168.0;1068.0;808.0;460.0 2 81.0702:[C]([C])([C])[C]([C])[C];83.0863:[C][C][C][C]([C])[C];87.0445:[C]([C])C(=O)O[C];95.0863:[C]([C])[C]([C])[C]([C])[C];97.064:[C]([C])([C]=O)[C]([C])[C];99.081:C([C])([C])([C]([C])[C])[O];211.1331:[C]1[C][C]([C]=O)C([C])([C])OC1([C])C([C])([C])[O] 244.167459248 CNP0191221 C13H24O4 81.0702:[C6H10-H]+;83.0863:[C6H11]+;87.0445:[C4H6O2]+H+;95.0863:[C7H12-H]+;97.064:[C6H8O]+H+;99.081:[C6H12O-H]+;211.1331:[C12H20O3-H]+ UHFFFAOYSA OHUHEQCNAGNRAL 144.22191358754617 81.0702_173.9;83.0863_259.0;87.0445_259.0;95.0863_236.8;97.064_148.0;99.081_181.3;211.1331_281.2 7 30 1056 1056_CNP0191221 0.003671494183906746 0.7378594153755388 InChI=1S/C13H24O4/c1-8(15)4-5-10-9(2)11(16)6-12(17)13(10,3)7-14/h4-5,8-12,14-17H,6-7H2,1-3H3 796.0;1156.0;1056.0;1044.0;1044.0;448.0 2 87.0445:[C]([C])([C][O])[C][O];93.0709:[C](=[C][C][C])[C][C][C];95.0863:[C](=[C][C][C])[C][C][C];97.064:[C](=[C][C][O])[C][C][C];99.081:[C]([C])[C][C]([C])[C][O];211.1331:[C](=[C][C]([C])[O])[C]1[C]([C])[C]([C][C]([C]1[C])[O])[O] 244.167459248 CNP0223028 C13H24O4 87.0445:[C4H8O2-H]+;93.0709:[C7H10-H]+;95.0863:[C7H10]+H+;97.064:[C6H9O]+;99.081:[C6H11O]+;211.1331:[C12H20O3-H]+ UHFFFAOYSA LSSSDBQTAUBGLM 135.38398373238314 87.0445_259.0;93.0709_148.0;95.0863_236.8;97.064_148.0;99.081_181.3;211.1331_281.2 6 30 1056 1056_CNP0223028 0.0035360618417952646 0.7310258115037805 InChI=1S/C13H24O4/c1-5-7(2)12(15)11-10(6-14)8(3)9(4)17-13(11)16/h7-11,13-14,16H,5-6H2,1-4H3 1168.0;1068.0;1044.0;796.0;696.0;448.0 2 81.0702:[C]([C])([C][C])[C][C];83.0863:[C]([C])([C][C])[C][C];87.0445:[C]([C])([C])O[C][O];97.064:[C]([C])[C]([C])C([C])=O;99.081:[C]([C])[C]([C])C([C])=O;211.1331:[C]([C])[C]([C])C([C]1[C][C]([C])[C]([C])O[C]1[O])=O 244.167459248 CNP0083932 C13H24O4 81.0702:[C6H10-H]+;83.0863:[C6H10]+H+;87.0445:[C4H7O2]+;97.064:[C6H10O-H]+;99.081:[C6H10O]+H+;211.1331:[C12H20O3-H]+ UHFFFAOYSA NBASOICTCXAKEZ 134.13013984812935 81.0702_173.9;83.0863_259.0;87.0445_259.0;97.064_148.0;99.081_181.3;211.1331_281.2 6 30 1056 1056_CNP0083932 0.0035500046355814298 0.7152896900496265 InChI=1S/C13H24O4/c1-4-10(14)8-11-6-7-12(17-11)9(3)13(15)16-5-2/h9-12,14H,4-8H2,1-3H3 1168.0;1068.0;696.0;1168.0;796.0;696.0;708.0 2 81.0702:[C]([C])[C][C][C][C];83.0863:[C]([C])[C][C][C][C];87.0445:[C]([C])C(=O)O[C];95.0863:[C]([C])[C][C][C][C][C];97.064:[C]1[C][C]O[C]1[C][C];99.081:[C]1[C][C]O[C]1[C][C];211.1331:[C]([C])OC([C]([C])[C]1[C][C][C]([C][C][C])O1)=O 244.167459248 CNP0352000 C13H24O4 81.0702:[C6H10-H]+;83.0863:[C6H10]+H+;87.0445:[C4H6O2]+H+;95.0863:[C7H12-H]+;97.064:[C6H10O-H]+;99.081:[C6H10O]+H+;211.1331:[C12H19O3]+ UHFFFAOYSA KJHMFBXSFYEECB 131.24284347897523 81.0702_173.9;83.0863_259.0;87.0445_259.0;95.0863_236.8;97.064_148.0;99.081_181.3;211.1331_281.2 7 30 1056 1056_CNP0352000 0.0035206987202891613 0.7120108822164317 InChI=1S/C13H24O4/c1-5-16-12(15)9(2)11(14)10-6-7-17-13(3,4)8-10/h9-11,14H,5-8H2,1-4H3 1256.0;1056.0;696.0;1268.0;796.0;696.0;708.0 2 81.0702:[C]([C])[C][C]([C])[C];83.0863:[C]([C])[C][C]([C])[C];87.0445:[C]([C])C(=O)O[C];95.0863:[C][C][C][C][C]([C])[C];97.064:[C]1[C][C][C][C]([C])O1;99.081:[C]1[C][C][C][C]([C])O1;211.1331:[C]1[C][C]([C]C([C])([C])O1)[C][C]([C])C(=O)O[C] 244.167459248 CNP0191183 C13H24O4 81.0702:[C6H11-2H]+;83.0863:[C6H11]+;87.0445:[C4H6O2]+H+;95.0863:[C7H13-2H]+;97.064:[C6H10O-H]+;99.081:[C6H10O]+H+;211.1331:[C12H19O3]+ UHFFFAOYSA FZFOOMUZELIHDR 130.64124098248217 81.0702_173.9;83.0863_259.0;87.0445_259.0;95.0863_236.8;97.064_148.0;99.081_181.3;211.1331_281.2 7 30 1056 1056_CNP0191183 0.0035034207496242517 0.6925737589485688 InChI=1S/C13H24O4/c1-8(14)5-6-9-12(2,3)10(15)7-11(16)13(9,4)17/h5-6,8-11,14-17H,7H2,1-4H3 1044.0;1144.0;796.0;1056.0;1044.0;708.0;1156.0 2 81.0702:[C](=[C])[C][C]([C])[C];83.0863:[C](=[C])[C][C]([C])[C];87.0445:[C]([C])([C]([C])[O])[O];97.064:[C]([C][C][O])[C]([C])[C];99.081:[C]([C])(C([C])([C])[C])[O];109.1026:[C](=[C][C][C])[C][C]([C])[C];211.1331:[C](=[C][C])[C]1C([C])([C])[C]([C][C](C1([C])[O])[O])[O] 244.167459248 CNP0249497 C13H24O4 81.0702:[C6H9]+;83.0863:[C6H9+H]+H+;87.0445:[C4H8O2-H]+;97.064:[C6H9O]+;99.081:[C6H11O]+;109.1026:[C8H11+H]+H+;211.1331:[C12H19O3]+ UHFFFAOYSA SLETUNZSOAVNDN 127.07487708515168 81.0702_173.9;83.0863_259.0;87.0445_259.0;97.064_148.0;99.081_181.3;109.1026_155.4;211.1331_281.2 7 30 1056 1056_CNP0249497 0.0034393109810798043 0.6756937835529262 InChI=1S/C13H24O4/c1-2-3-4-5-6-8-11(13(16)17)9-7-10-12(14)15/h11H,2-10H2,1H3,(H,14,15)(H,16,17) 796.0;348.0;708.0;896.0;696.0 2 83.0863:[C]([C])[C][C][C][C];87.0445:[C][C][C]C(=O)[O];109.1026:[C]([C])[C][C][C][C][C][C];111.1158:[C]([C])[C][C][C][C][C][C];211.1331:[C]([C])[C][C][C][C][C]([C][C][C][C]=O)C(=O)[O] 244.167459248 CNP0004933 C13H24O4 83.0863:[C6H12-H]+;87.0445:[C4H7O2]+;109.1026:[C8H15-2H]+;111.1158:[C8H15]+;211.1331:[C12H19O3]+ UHFFFAOYSA BXXCVHNCCFZMSE 123.97770401024609 83.0863_259.0;87.0445_259.0;109.1026_155.4;111.1158_166.5;211.1331_281.2 5 30 1056 1056_CNP0004933 0.003397358294119727 0.6697382207830544 InChI=1S/C13H24O4/c1-5-8(3)10(12(14)15)7-11(13(16)17)9(4)6-2/h8-11H,5-7H2,1-4H3,(H,14,15)(H,16,17) 896.0;696.0;696.0;708.0;808.0;708.0 2 81.0702:[C]([C])[C]([C])[C][C];83.0863:[C]([C])[C]([C])[C][C];87.0445:[C]([C])[C]C(=O)[O];97.064:[C]([C])[C]([C])[C][C]=O;99.081:[C]([C])[C]([C])[C][C]=O;211.1331:[C]([C])[C]([C])[C]([C][C]([C]([C])[C])[C]=O)C(=O)[O] 244.167459248 CNP0277444 C13H24O4 81.0702:[C6H11-2H]+;83.0863:[C6H11]+;87.0445:[C4H6O2]+H+;97.064:[C6H9O]+;99.081:[C6H9O+H]+H+;211.1331:[C12H19O3]+ UHFFFAOYSA ANMSHEPZNSIGRK 122.88496493779942 81.0702_173.9;83.0863_259.0;87.0445_259.0;97.064_148.0;99.081_181.3;211.1331_281.2 6 30 1056 1056_CNP0277444 0.003385277149608433 0.6451588560575284 InChI=1S/C13H24O4/c1-8(14)10(16)5-11-12(2,3)6-9(15)7-13(11,4)17/h5,8-10,14-17H,6-7H2,1-4H3 1044.0;1056.0;712.0;1044.0;796.0;708.0 2 81.0702:[C](=[C])C([C])([C])[C];83.0863:[C]([C][C]([C])[C])[C];87.0445:[C]([C])([C]([C])[O])[O];97.064:[C]([C]=[C][C]([C])[C])[O];99.081:[C]([C][C]([C])[C])([C])[O];211.1331:[C]1([C]C([C])([C])C(=[C][C]([C])[O])C([C])([C]1)[O])[O] 244.167459248 CNP0103276 C13H24O4 81.0702:[C6H9]+;83.0863:[C6H10]+H+;87.0445:[C4H8O2-H]+;97.064:[C6H9O]+;99.081:[C6H12O-H]+;211.1331:[C12H19O3]+ UHFFFAOYSA GCQCPDARGFUABN 118.37509185789938 81.0702_173.9;83.0863_259.0;87.0445_259.0;97.064_148.0;99.081_181.3;211.1331_281.2 6 30 1056 1056_CNP0103276 0.0033356218628894613 0.639808734861578 InChI=1S/C13H24O4/c1-9(14)5-6-13(17)11(2,3)7-10(15)8-12(13,4)16/h5-6,9-10,14-17H,7-8H2,1-4H3 1156.0;1056.0;796.0;1044.0;796.0;708.0 2 81.0702:[C]([C][C]([C])[C])[C];83.0863:[C]([C][C]([C])[C])[C];87.0445:[C]([C][C]([C])[O])[O];97.064:[C](=[C])[C]([C]([C])[C])[O];99.081:[C]([C][C]([C])[C])([C])[O];211.1331:[C](=[C][C])C1(C([C])([C])[C][C]([C]C1([C])[O])[O])[O] 244.167459248 CNP0382213 C13H24O4 81.0702:[C6H10-H]+;83.0863:[C6H10]+H+;87.0445:[C4H8O2-H]+;97.064:[C6H9O]+;99.081:[C6H12O-H]+;211.1331:[C12H19O3]+ UHFFFAOYSA CTCKPFXFWVNGLG 117.39344046758652 81.0702_173.9;83.0863_259.0;87.0445_259.0;97.064_148.0;99.081_181.3;211.1331_281.2 6 30 1056 1056_CNP0382213 0.0033259551133240275 0.5765859984507783 InChI=1S/C13H24O4/c1-4-5-6-8-13(17-12(3)15)9-7-10-16-11(2)14/h13H,4-10H2,1-3H3 808.0;348.0;808.0;1291.0;808.0 2 83.0863:[C]([C])[C][C][C][C];87.0445:[C]([C])OC([C])=O;99.081:[C]([C])[C][C][C][C][O];111.1158:[C]([C])[C][C][C][C][C][C];211.1331:[C]([C])[C][C][C]([C][C][C]O[C][C])OC([C])=O 244.167459248 CNP0388536 C13H24O4 83.0863:[C6H12-H]+;87.0445:[C4H7O2]+;99.081:[C6H12O-H]+;111.1158:[C8H16-H]+;211.1331:[C12H21O3-2H]+ UHFFFAOYSA ZCDPXYMKJQTCSP 105.79320099188624 83.0863_259.0;87.0445_259.0;99.081_181.3;111.1158_166.5;211.1331_281.2 5 30 1056 1056_CNP0388536 0.003206316486428965 0.5600227246617305 InChI=1S/C13H24O4/c1-3-16-12(14)10-8-6-5-7-9-11-13(15)17-4-2/h3-11H2,1-2H3 796.0;348.0;808.0;708.0;1291.0 2 83.0863:[C]([C][C][C][C])[C];87.0445:[C]([C])OC([C])=O;97.064:[C][C][C][C][C][C]=O;99.081:[C][C][C][C][C][C]=O;211.1331:[C]([C])OC([C][C][C][C][C][C][C][C]O[C])=O 244.167459248 CNP0174241 C13H24O4 83.0863:[C6H12-H]+;87.0445:[C4H7O2]+;97.064:[C6H10O-H]+;99.081:[C6H10O]+H+;211.1331:[C12H21O3-2H]+ UHFFFAOYSA CQMYCPZZIPXILQ 102.75413698797954 83.0863_259.0;87.0445_259.0;97.064_148.0;99.081_181.3;211.1331_281.2 5 30 1056 1056_CNP0174241 0.0031803582241598043 0.5418041494693019 InChI=1S/C13H24O4/c1-8(14)5-6-13(17)9(2)11(16)10(15)7-12(13,3)4/h5-6,8-11,14-17H,7H2,1-4H3 796.0;1044.0;1044.0;708.0 2 87.0445:[C]([C])[C]([C][O])[O];97.064:[C](=[C])[C]([C]([C])[C])[O];99.081:[C]([C])[C]([C]([C])[C])[O];211.1331:[C](=[C][C])C1([C]([C])[C]([C]([C]C1([C])[C])[O])[O])[O] 244.167459248 CNP0261615 C13H24O4 87.0445:[C4H8O2-H]+;97.064:[C6H9O]+;99.081:[C6H11O]+;211.1331:[C12H19O3]+ UHFFFAOYSA GOTQJVUEKCNRKB 99.41135483181012 87.0445_259.0;97.064_148.0;99.081_181.3;211.1331_281.2 4 30 1056 1056_CNP0261615 0.0031145635611428313 0.4966371517599884 InChI=1S/C13H24O4/c1-3-4-5-6-7-8-9-11(13(16)17)10(2)12(14)15/h10-11H,3-9H2,1-2H3,(H,14,15)(H,16,17) 796.0;696.0;708.0 2 83.0863:[C]([C])[C][C][C][C];87.0445:[C]([C])[C]C(=O)[O];211.1331:[C]([C])[C][C][C][C][C][C]([C]([C])[C]=O)C(=O)[O] 244.167459248 CNP0179461 C13H24O4 83.0863:[C6H12-H]+;87.0445:[C4H6O2]+H+;211.1331:[C12H19O3]+ UHFFFAOYSA CFXMOECYUQUKMY 91.1240199334595 83.0863_259.0;87.0445_259.0;211.1331_281.2 3 30 1056 1056_CNP0179461 0.003012399943404973 0.449578921596012 InChI=1S/C13H24O4/c1-6-10(4)16-12(14)8-9(3)13(15)17-11(5)7-2/h9-11H,6-8H2,1-5H3 696.0;1291.0;1091.0;1291.0 2 87.0445:[C]([C])([C])O[C]=O;97.064:[C]([C])[C]([C])O[C][C];99.081:[C]([C])[C]([C])O[C][C];211.1331:[C]([C])[C]([C])OC([C]([C])[C][C]O[C]([C])[C])=O 244.167459248 CNP0076707 C13H24O4 87.0445:[C4H6O2]+H+;97.064:[C6H11O-2H]+;99.081:[C6H11O]+;211.1331:[C12H21O3-2H]+ UHFFFAOYSA YJJLDYAUGTVVPM 82.48967776171668 87.0445_259.0;97.064_148.0;99.081_181.3;211.1331_281.2 4 30 1056 1056_CNP0076707 0.002922249879258345 0.1298997440451 InChI=1S/C14H20N4/c1-10(2)8-18-7-5-11(9-18)13-16-12-4-3-6-15-14(12)17-13/h3-4,6,10-11H,5,7-9H2,1-2H3,(H,15,16,17) 1731.0;696.0 2 99.081:[C]1[C][C]([C][N]1)[c][n];111.1158:[C]1[C][C][C]N1[C][C][C] 244.16879664 CNP0422768 C14H20N4 99.081:[C5H8N2+2H]+H+;111.1158:[C7H13N]+ UHFFFAOYSA GQYGZWCYWUYYCS 23.83427583653163 99.081_181.3;111.1158_166.5 2 30 1056 1056_CNP0422768 0.002223517852778763 1.0 InChI=1S/C15H16O3/c1-8-4-9-12(7-18-14(9)17)13(16)11-6-15(2,3)5-10(8)11/h4H,5-7H2,1-3H3 696.0;1492.0;1756.0;1044.0;1144.0;1308.0;1060.0;696.0;1932.0 2 91.0543:c([C])([c])c([C])[c][C];96.995:[c]([C]O[C]=O)c=O;107.0014:[c][c]c1[c][C]OC1=O;109.0642:[c]1[C][C]([C])[C]c1c=O;109.1001:c([C])([c])[c][C][C]([C])[C];125.0116:c1([c])c([C]OC1=O)c=O;135.1172:c([C])([c])c1[C]C([C])([C])[C][c]1;165.0879:[c]1[C]C([C])([C])[C]c1c([c][C][O])=O;175.0287:c1([C])[c]c2c([C]OC2=O)c([c][c]1)=O 244.109944372 CNP0180117 C15H16O3 91.0543:[C7H8-H]+;96.995:[C4H2O3-H]+;107.0014:[C6H3O2]+;109.0642:[C7H7O+H]+H+;109.1001:[C8H12]+H+;125.0116:[C6H3O3+H]+H+;135.1172:[C10H14]+H+;165.0879:[C10H12O2]+H+;175.0287:[C10H6O3]+H+ UHFFFAOYSA LRDFOPNJXHWGGG 160.40614365242263 91.0543_463.8;96.995_221.2;107.0014_264.0;109.0642_142.7;109.1001_231.9;125.0116_178.4;135.1172_285.4;165.0879_160.6;175.0287_142.7 9 26 1063 1063_CNP0180117 1.0 0.9825321703598718 InChI=1S/C15H16O3/c1-10-4-3-6-15(2)12(10)8-13(16)18-14(15)11-5-7-17-9-11/h4-5,7-9,14H,3,6H2,1-2H3 796.0;1408.0;1244.0;1404.0;1060.0;696.0;1156.0;708.0 2 91.0543:[C]=1[C][C][C]([C])[C][C]1;107.0014:[C]1=[C]C(=O)O[C][C]1[C];109.0642:[C]([C])[C]([C])[C]=[C][C]=O;109.1001:[C]=1[C][C][C]([C])[C]C1[C];125.0116:[c]1[c]c([c]o1)[C]O[C]=O;135.1172:[C]=1[C][C]C([C])(C(=[C])C1[C])[C];165.0879:[C]=1[C][C][C]([C])C(=[C]C(=O)[O])C1[C];175.0287:[c]1[c]c([c]o1)[C]2[C]([C])[C]=[C]C(=O)O2 244.109944372 CNP0123158 C15H16O3 91.0543:[C7H8-H]+;107.0014:[C6H5O2-2H]+;109.0642:[C7H8O]+H+;109.1001:[C8H11+H]+H+;125.0116:[C6H4O3]+H+;135.1172:[C10H13+H]+H+;165.0879:[C10H12O2]+H+;175.0287:[C10H8O3-H]+ UHFFFAOYSA PFXGEOGHUCCQPU 157.6041964618722 91.0543_463.8;107.0014_264.0;109.0642_142.7;109.1001_231.9;125.0116_178.4;135.1172_285.4;165.0879_160.6;175.0287_142.7 8 26 1063 1063_CNP0123158 0.0015258612199526493 0.9786586272349568 InChI=1S/C15H16O3/c1-8-4-9-12(7-18-14(9)17)13(16)11-6-15(2,3)5-10(8)11/h4-5,11H,6-7H2,1-3H3 960.0;1492.0;2020.0;1044.0;1144.0;1144.0;1060.0;696.0;1768.0 2 91.0543:C([C])(=[C])C(=[C])[C][C];96.995:[C]([C]O[C]=O)[C]=O;107.0014:[C]=[C]C1=[C][C]OC1=O;109.0642:[C]1=[C][C]([C])[C][C]1[C]=O;109.1001:C([C])(=[C])[C]=[C][C]([C])[C];125.0116:C1([C])=C([C]OC1=O)[C]=O;135.1172:C([C])(=[C])C1=[C]C([C])([C])[C][C]1;165.0879:C([C])(=[C][C]C(=O)[O])[C]=[C][C]([C])[C];175.0287:C1([C])=[C]C2=C([C]OC2=O)C([C][C]1)=O 244.109944372 CNP0318016 C15H16O3 91.0543:[C7H8-H]+;96.995:[C4H2O3-H]+;107.0014:[C6H3O2]+;109.0642:[C7H7O+H]+H+;109.1001:[C8H11+H]+H+;125.0116:[C6H3O3+H]+H+;135.1172:[C10H14]+H+;165.0879:[C10H11O2+H]+H+;175.0287:[C10H7O3]+ UHFFFAOYSA JEUTXODKWSFEIV 156.9828563469332 91.0543_463.8;96.995_221.2;107.0014_264.0;109.0642_142.7;109.1001_231.9;125.0116_178.4;135.1172_285.4;165.0879_160.6;175.0287_142.7 9 26 1063 1063_CNP0318016 0.0015581793798495984 0.9487902580823422 InChI=1S/C15H16O3/c1-5-15(2,3)12-8-10-6-7-11(17-4)9-13(10)18-14(12)16/h5-9H,1H2,2-4H3 348.0;2396.0;1915.0;1068.0;972.0;1651.0;2184.0;2384.0;1672.0 2 87.0437:[c]([c][c]o)O[C];91.0543:[C](=[C])C([C])([C])[c][c];107.0014:[c]1[c][c]c([c]c1[O])o;109.0642:[C](=[C])C([C])([C])[c]c=O;109.1001:[C](=[C])C([C])([C])c([c])[c];125.0116:c([c])([c][c]oc=O)O[C];135.1172:[C](=[C])C([C])([C])[c][c][c][c][c];165.0879:[C](=[C])C([C])([C])c([c])c(=O)o[c][c];175.0287:[c]1[c]c2[c][c]c(=O)oc2[c]c1O[C] 244.109944372 CNP0151467 C15H16O3 87.0437:[C4H4O2+2H]+H+;91.0543:[C7H9-2H]+;107.0014:[C6H3O2]+;109.0642:[C7H9O]+;109.1001:[C8H10+2H]+H+;125.0116:[C6H5O3]+;135.1172:[C10H12+2H]+H+;165.0879:[C10H11O2+H]+H+;175.0287:[C10H7O3]+ UHFFFAOYSA BTXKAWICQLJRID 152.19178643397532 87.0437_271.2;91.0543_463.8;107.0014_264.0;109.0642_142.7;109.1001_231.9;125.0116_178.4;135.1172_285.4;165.0879_160.6;175.0287_142.7 9 26 1063 1063_CNP0151467 0.0015067959988846991 0.938755718327556 InChI=1S/C15H16O3/c1-9-4-3-5-15(2)7-13-10(6-12(9)15)11(8-16)14(17)18-13/h4,6-7,16H,3,5,8H2,1-2H3 796.0;1408.0;1056.0;1668.0;1060.0;696.0;1060.0;1392.0 2 91.0543:[C]=1[C][C][C]([C])[C][C]1;107.0014:C1([C])=[C]C(=[C])OC1=O;109.0642:[C][C][C][C]([C])[C]=[C][O];109.1001:[C]=1[C][C][C]([C])[C]C1[C];125.0116:C1([C][O])=[C]C(=[C])OC1=O;135.1172:[C]=1[C][C]C([C])([C])C(=[C])C1[C];165.0879:[C]([C][C][C]([C])[C]=[C]O[C]=O)=[C][C];175.0287:C1=2[C]=[C][C]([C])[C]=C1OC(C2[C][O])=O 244.109944372 CNP0073576 C15H16O3 91.0543:[C7H8-H]+;107.0014:[C6H2O2]+H+;109.0642:[C7H9O]+;109.1001:[C8H11+H]+H+;125.0116:[C6H4O3]+H+;135.1172:[C10H13+H]+H+;165.0879:[C10H12O2]+H+;175.0287:[C10H8O3-H]+ UHFFFAOYSA OHGVSCLRXBJPHP 150.58218460858313 91.0543_463.8;107.0014_264.0;109.0642_142.7;109.1001_231.9;125.0116_178.4;135.1172_285.4;165.0879_160.6;175.0287_142.7 8 26 1063 1063_CNP0073576 0.001490124437305439 0.9247820696787192 InChI=1S/C15H16O3/c1-10(2)3-4-11-5-7-14(16)13-9-18-15(17)8-6-12(11)13/h3,5-8,16H,4,9H2,1-2H3 348.0;2396.0;1672.0;1324.0;2132.0;1324.0;1572.0;2384.0;2296.0 2 87.0437:[c]([C][O])c([c])[O];91.0543:[C]([C]=[C][C])[c][c][c];107.0014:[C]1=[C][c][c][C]OC1=O;109.0642:[C]=[C][c]c([C])c([c])[O];109.1001:[C]([C]=C([C])[C])[c][c][c];125.0116:[C](=[C])C(=O)O[C][c][c][O];135.1172:[C]([C]=C([C])[C])c([c][c])[c][C];165.0879:[C]([C]=C([C])[C])[c][c][C]=[C]C(=O)[O];175.0287:[c]1[c][c]c2[C]=[C]C(=O)O[C]c2c1[O] 244.109944372 CNP0116152 C15H16O3 87.0437:[C4H4O2+2H]+H+;91.0543:[C7H8-H]+;107.0014:[C6H4O2-H]+;109.0642:[C7H6O+2H]+H+;109.1001:[C8H11+H]+H+;125.0116:[C6H5O3]+;135.1172:[C10H12+2H]+H+;165.0879:[C10H11O2+H]+H+;175.0287:[C10H7O3]+ UHFFFAOYSA IYXDBCJKVRFOBV 148.34072551606937 87.0437_271.2;91.0543_463.8;107.0014_264.0;109.0642_142.7;109.1001_231.9;125.0116_178.4;135.1172_285.4;165.0879_160.6;175.0287_142.7 9 26 1063 1063_CNP0116152 0.001490665800555235 0.8918122668432027 InChI=1S/C15H16O3/c1-8-7-18-14-11(8)6-15(3)9(2)4-10(16)5-12(15)13(14)17/h5,7,9H,4,6H2,1-3H3 1656.0;796.0;1144.0;1392.0;2151.0;2051.0;2151.0;696.0 2 107.0014:c1([C])[c]oc([c]1)[C]=O;109.0642:[C]1[C]C([C]=[C][C]1[C])=O;109.1001:[C]([C])([C])C([C])([C])[C]=[C];125.0116:C([C])([C]=[C]C([c]o)=O)=O;135.1172:c([C])([c])[c][C][C]([C])[C]([C])[C];153.1276:c([C])([c]o)[c][C][C]([C])[C]([C])[C];165.0879:[C]1([C])[C]C([C]=C([C]=O)C1([C])[C])=O;175.0287:[c]([C])[c]c(C([C]=[C]C([C])=O)=O)o[c] 244.109944372 CNP0425899 C15H16O3 107.0014:[C6H4O2-H]+;109.0642:[C7H7O+H]+H+;109.1001:[C8H12]+H+;125.0116:[C6H3O3+H]+H+;135.1172:[C10H15]+;153.1276:[C10H15O+H]+H+;165.0879:[C10H12O2]+H+;175.0287:[C10H7O3]+ UHFFFAOYSA RQQZTSDDGPRUER 143.05216658624343 107.0014_264.0;109.0642_142.7;109.1001_231.9;125.0116_178.4;135.1172_285.4;153.1276_221.2;165.0879_160.6;175.0287_142.7 8 26 1063 1063_CNP0425899 0.0014565777219509167 0.8637575998599711 InChI=1S/C15H16O3/c1-8-9-4-5-18-14(17)12(9)13(16)11-7-15(2,3)6-10(8)11/h4-5,16H,6-7H2,1-3H3 696.0;1932.0;1932.0;1572.0;1572.0;1772.0;1324.0;1784.0;2296.0 2 91.0543:[c][c][c]c([C])[c][C];96.995:c([c])([c]c(=O)o)[O];107.0014:[c]1[c]c([c])[c]c(=O)o1;109.0642:[c]1[C][C]([C])[C]c1[c][O];109.1001:c1([C]C([C])([C])[C][c]1)[c];125.0116:[c]1[c][c]c([c][O])c(=O)o1;135.1172:[c]([C])c1[C]C([C])([C])[C]c1[c];165.0879:[c]1[C]C([C])([C])[C]c1c([c]c=O)[O];175.0287:[c]1[c]c2c([C])[c][c]c(c2c(=O)o1)[O] 244.109944372 CNP0277054 C15H16O3 91.0543:[C7H7]+;96.995:[C4HO3]+;107.0014:[C6H2O2]+H+;109.0642:[C7H8O]+H+;109.1001:[C8H10+2H]+H+;125.0116:[C6H3O3+H]+H+;135.1172:[C10H12+2H]+H+;165.0879:[C10H11O2+H]+H+;175.0287:[C10H6O3]+H+ UHFFFAOYSA PKEYQFBXSBAZRB 138.5520256440103 91.0543_463.8;96.995_221.2;107.0014_264.0;109.0642_142.7;109.1001_231.9;125.0116_178.4;135.1172_285.4;165.0879_160.6;175.0287_142.7 9 26 1063 1063_CNP0277054 0.001462976049899084 0.863280659079795 InChI=1S/C15H16O3/c1-9(2)7-8-12-13(16)10-5-3-4-6-11(10)14(17)15(12)18/h3-7,12,15,18H,8H2,1-2H3 348.0;1144.0;1256.0;1244.0;1920.0;796.0;1408.0;1920.0 2 87.0437:[C]([C])([C]=O)[C][O];91.0543:[C]([C]=C([C])[C])[C][C];96.995:[C]([C][C]([C]=O)[O])=O;107.0014:[c]([c])c([c][C]=O)[C]=O;109.0642:[C]([C]=C([C])[C])[C][C]=O;125.0116:[C]([C])[C]([C]=O)[C]([C]=O)[O];165.0879:[C]([C]=C([C])[C])[C][C](C([c][c])=O)[O];175.0287:[c]1[c][c]c2c([c]1)C([C]([C]C2=O)[O])=O 244.109944372 CNP0311281 C15H16O3 87.0437:[C4H5O2+H]+H+;91.0543:[C7H9-2H]+;96.995:[C4H3O3-2H]+;107.0014:[C6H2O2]+H+;109.0642:[C7H10O-H]+;125.0116:[C6H6O3-H]+;165.0879:[C10H12O2]+H+;175.0287:[C10H7O3]+ UHFFFAOYSA SIUGQQMOYSVTAT 138.4755214127117 87.0437_271.2;91.0543_463.8;96.995_221.2;107.0014_264.0;109.0642_142.7;125.0116_178.4;165.0879_160.6;175.0287_142.7 8 26 1063 1063_CNP0311281 0.0014451710502097351 0.8599801167170045 InChI=1S/C15H16O3/c1-4-5-6-7-11-10(3)13(16)12-9(2)8-18-15(12)14(11)17/h4-5,8H,6-7H2,1-3H3 348.0;1244.0;796.0;960.0;696.0;696.0 2 91.0543:[C](=[C])[C][C][C]=[C][C];107.0014:c1([C])[c]o[c]c1[C]=O;109.0642:[C]([C])=[C][C][C][C][C]=O;109.1001:[C]([C])=[C][C][C][C]=[C][C];165.0879:[C]([C])=[C][C][C]C(=C([C])[C]=O)[C]=O;175.0287:c1([C])[c]oc2c1C(C([C])=[C]C2=O)=O 244.109944372 CNP0262478 C15H16O3 91.0543:[C7H9-2H]+;107.0014:[C6H4O2-H]+;109.0642:[C7H9O]+;109.1001:[C8H12]+H+;165.0879:[C10H12O2]+H+;175.0287:[C10H7O3]+ UHFFFAOYSA GKCCDKCMOMUYMA 137.946094140335 91.0543_463.8;107.0014_264.0;109.0642_142.7;109.1001_231.9;165.0879_160.6;175.0287_142.7 6 26 1063 1063_CNP0262478 0.0014276721029523644 0.8518748811355245 InChI=1S/C15H16O3/c1-6-8-4-9(8)15(3)5-10(16)11-7(2)14(17)18-13(11)12(6)15/h8-9,12-13H,1,4-5H2,2-3H3 1492.0;1044.0;1516.0;1392.0;1492.0;696.0;1504.0;1492.0 2 91.0543:C1(=[C])[C]2[C][C]2[C][C]1;107.0014:C([C])(=C([C]=O)[C])[C]=O;109.0642:[C]([C])([C])[C]([C])[C][C]=O;109.1001:[C](=[C])[C][C]([C])[C]([C])[C];125.0116:C1([C])=C([C]=O)[C]OC1=O;135.1172:C1(=[C])[C][C]([C])C([C])([C])[C]1[C];165.0879:C1(=[C])[C][C]([C])[C]([C])[C]1[C]O[C]=O;175.0287:C(=[C])([C])[C][C]1C(=C([C])C(=O)O1)[C]=O 244.109944372 CNP0078620 C15H16O3 91.0543:[C7H7]+;107.0014:[C6H4O2-H]+;109.0642:[C7H9O]+;109.1001:[C8H11+H]+H+;125.0116:[C6H4O3]+H+;135.1172:[C10H13+H]+H+;165.0879:[C10H11O2+H]+H+;175.0287:[C10H8O3-H]+ UHFFFAOYSA WQYDDKKOUFICFB 136.64596455731538 91.0543_463.8;107.0014_264.0;109.0642_142.7;109.1001_231.9;125.0116_178.4;135.1172_285.4;165.0879_160.6;175.0287_142.7 8 26 1063 1063_CNP0078620 0.0014824462349196323 0.8514622683141304 InChI=1S/C15H16O3/c1-8-10-4-6-15(3)7-5-11(16)9(2)12(15)13(10)18-14(8)17/h5,7,10,12-13H,1-2,4,6H2,3H3 1408.0;1492.0;1592.0;1392.0;1756.0;1392.0;1639.0;696.0 2 91.0543:[C](=[C])[C]([C])[C][C]=[C];107.0014:C1(=[C])[C][C]([C])OC1=O;109.0642:[C]([C])[C]([C])[C]=[C][C]=O;109.1001:[C]([C][C][C]=[C])[C]([C])[C];125.0116:C(=[C])([C]=O)[C][C]O[C]=O;135.1172:[C]([C])C1([C])[C]=[C][C]C(=[C])[C]1;165.0879:[C]1[C][C]2C(=[C])C(=O)O[C]2[C][C]1[C];175.0287:C1(=[C])[C][C]([C]C(=[C])C([C])=O)OC1=O 244.109944372 CNP0333138 C15H16O3 91.0543:[C7H8-H]+;107.0014:[C6H5O2-2H]+;109.0642:[C7H9O]+;109.1001:[C8H11+H]+H+;125.0116:[C6H4O3]+H+;135.1172:[C10H12+2H]+H+;165.0879:[C10H12O2]+H+;175.0287:[C10H8O3-H]+ UHFFFAOYSA GYBDKJQMRUKMGE 136.57977892581405 91.0543_463.8;107.0014_264.0;109.0642_142.7;109.1001_231.9;125.0116_178.4;135.1172_285.4;165.0879_160.6;175.0287_142.7 8 26 1063 1063_CNP0333138 0.001507890164370058 0.8507603484809787 InChI=1S/C15H16O3/c1-9(2)7-8-15-13(17)11-6-4-3-5-10(11)12(16)14(15)18-15/h3-7,12,14,16H,8H2,1-2H3 348.0;1144.0;1639.0;1244.0;2020.0;796.0;1408.0;1920.0 2 87.0437:[C]1([C][O])[C]([C])O1;91.0543:[c]1[c][c][c]c([c]1)[C];96.995:[C]1([C][O])[C]([C]=O)O1;107.0014:[c]([c])c([c][C][O])[C]=O;109.0642:[C]([C]=C([C])[C])[C]1[C]O1;125.0116:[C]([C])C1([C]=O)[C]([C][O])O1;165.0879:[C]([C]=C([C])[C])[C]1[C]([C]([c][c])[O])O1;175.0287:[c]1[c][c]c2c([c]1)C([C]3[C]([C]2[O])O3)=O 244.109944372 CNP0108472 C15H16O3 87.0437:[C4H5O2+H]+H+;91.0543:[C7H4+2H]+H+;96.995:[C4H3O3-2H]+;107.0014:[C6H4O2-H]+;109.0642:[C7H10O-H]+;125.0116:[C6H6O3-H]+;165.0879:[C10H12O2]+H+;175.0287:[C10H7O3]+ UHFFFAOYSA XOJSFUHFZHGNKT 136.467186672225 87.0437_271.2;91.0543_463.8;96.995_221.2;107.0014_264.0;109.0642_142.7;125.0116_178.4;165.0879_160.6;175.0287_142.7 8 26 1063 1063_CNP0108472 0.001431741609846497 0.8390330501489764 InChI=1S/C15H16O3/c1-9-5-4-6-10(2)14(17)15-13(12(16)7-9)11(3)8-18-15/h6,8H,1,4-5,7H2,2-3H3 796.0;1244.0;796.0;960.0;696.0;2415.0;696.0 2 91.0543:[C]([C][C]=[C])C(=[C])[C];107.0014:c1([C])[c]o[c]c1[C]=O;109.0642:[C]([C][C])C(=[C])[C][C]=O;109.1001:[C]([C][C]=[C][C])C(=[C])[C];125.0116:[C]([C])C(c([c][C]=O)o)=O;165.0879:[C]([C][C]=C([C])[C]=O)C(=[C])[C][C]=O;175.0287:C([C])(=[C])C(c1c(c([C])[c]o1)[C]=O)=O 244.109944372 CNP0232663 C15H16O3 91.0543:[C7H9-2H]+;107.0014:[C6H4O2-H]+;109.0642:[C7H9O]+;109.1001:[C8H12]+H+;125.0116:[C6H3O3+H]+H+;165.0879:[C10H12O2]+H+;175.0287:[C10H8O3-H]+ UHFFFAOYSA KELZYRMOEAISJM 134.58605597132703 91.0543_463.8;107.0014_264.0;109.0642_142.7;109.1001_231.9;125.0116_178.4;165.0879_160.6;175.0287_142.7 7 26 1063 1063_CNP0232663 0.0014153009040294888 0.8350494157420785 InChI=1S/C15H16O3/c1-8-4-5-11-9(2)7-15(17)13(12(11)6-8)10(3)14(16)18-15/h4-6,9,17H,7H2,1-3H3 1672.0;1668.0;696.0;1044.0;1156.0;1504.0;2120.0;796.0;1932.0 2 87.0437:[C]([C])[C][C]([O])[O];91.0543:[c]1[c]c([C])[c][c][c]1;96.995:[C]1=[C]C(=O)O[C]1[O];107.0014:C1([C])=[C][C]([C])OC1=O;109.0642:[C]([C])[C][C]([C]=[C][C])[O];109.1001:[c]([C])[c][c][c][C]([C])[C];125.0116:C1([C])=[C]C([C])([O])OC1=O;165.0879:[c]([c]c([C])[c])[c][C]([C])[C][C]([O])[O];175.0287:[C]1[C]C2(C(=C([C])C(=O)O2)[c]c1[c])[O] 244.109944372 CNP0195899 C15H16O3 87.0437:[C4H7O2]+;91.0543:[C7H6]+H+;96.995:[C4HO3]+;107.0014:[C6H4O2-H]+;109.0642:[C7H10O-H]+;109.1001:[C8H10+2H]+H+;125.0116:[C6H6O3-H]+;165.0879:[C10H13O2]+;175.0287:[C10H8O3-H]+ UHFFFAOYSA PLJGICLYVCMFRO 133.94705653839543 87.0437_271.2;91.0543_463.8;96.995_221.2;107.0014_264.0;109.0642_142.7;109.1001_231.9;125.0116_178.4;165.0879_160.6;175.0287_142.7 9 26 1063 1063_CNP0195899 0.0014187126232094087 0.8247755048899736 InChI=1S/C15H16O3/c1-9-4-3-5-11-7-13(18-15(11)16)14-10(2)8-17-12(14)6-9/h4,7-8,13H,3,5-6H2,1-2H3 796.0;2132.0;1604.0;1504.0;1604.0;2051.0;2382.0;696.0 2 87.0437:[C]([C])[C]C(=O)[O];107.0014:c1([C])[c]o[c]c1[C][O];109.0642:c1([C])[c]oc([C])c1[C];109.1001:[C]([C][C][C]=[C][C])=[C][C];125.0116:c([C])([c]o)[c][C]O[C]=O;135.1172:[C]([C])=C([C])[C][c][c]c([C])[c];165.0879:[C]([C][C]C1=[C][C]OC1=O)=C([C])[C];175.0287:c1([C])[c]o[c]c1[C]2[C]=C([C])C(=O)O2 244.109944372 CNP0185184 C15H16O3 87.0437:[C4H4O2+2H]+H+;107.0014:[C6H5O2-2H]+;109.0642:[C7H7O+H]+H+;109.1001:[C8H10+2H]+H+;125.0116:[C6H5O3]+;135.1172:[C10H12+2H]+H+;165.0879:[C10H12O2]+H+;175.0287:[C10H8O3-H]+ UHFFFAOYSA LWCKQMHMTSRRAA 132.29905811838051 87.0437_271.2;107.0014_264.0;109.0642_142.7;109.1001_231.9;125.0116_178.4;135.1172_285.4;165.0879_160.6;175.0287_142.7 8 26 1063 1063_CNP0185184 0.001400486387084956 0.8164836303903122 InChI=1S/C15H16O3/c1-10(2)7-8-17-13-9-14(16)18-12-6-4-5-11(3)15(12)13/h4-7,9H,8H2,1-3H3 360.0;708.0;1256.0;1584.0;796.0;1672.0;2144.0 2 91.0543:[c]1[c][c][c][c]c1[C];96.995:[c]([c]c(=O)o)O[C];107.0014:c1([c])[c][c][c]c(=O)o1;109.0642:[C]([C]=C([C])[C])O[c][c];125.0116:c1([c]c(=O)o[c][c]1)O[C];165.0879:[C]([C]=C([C])[C])Oc([c]c=O)[c][c];175.0287:[c]1[c][c]c2c(c1[C])c([c]c(=O)o2)[O] 244.109944372 CNP0211641 C15H16O3 91.0543:[C7H6]+H+;96.995:[C4H3O3-2H]+;107.0014:[C6H2O2]+H+;109.0642:[C7H10O-H]+;125.0116:[C6H3O3+H]+H+;165.0879:[C10H10O2+2H]+H+;175.0287:[C10H7O3]+ UHFFFAOYSA OADKBSPQYAJHHS 130.96899050623998 91.0543_463.8;96.995_221.2;107.0014_264.0;109.0642_142.7;125.0116_178.4;165.0879_160.6;175.0287_142.7 7 26 1063 1063_CNP0211641 0.0013927995662446598 0.8164331118803374 InChI=1S/C15H16O3/c1-8-3-5-12-9(2)15(17)18-14(12)13-10(7-16)4-6-11(8)13/h4,7,11-14H,1-3,5-6H2 1408.0;1044.0;1592.0;1416.0;1604.0;1392.0;1604.0;1404.0 2 91.0543:[C]1[C]=[C][C][C]1[C]=[C];107.0014:C1(=[C])[C][C]([C])OC1=O;109.0642:[C]([C])[C](C(=[C])[C]=O)[C];109.1001:[C]([C][C]=[C])[C]([C]=[C])[C];125.0116:C(=[C])([C]=O)[C][C]O[C]=O;135.1172:[C]1[C]C(=[C])[C][C][C][C]1[C]=[C];165.0879:[C]([C]C(=[C])[C][C])[C]C(=[C])C(=O)[O];175.0287:[C]1[C]=C([C]=O)[C]([C]1)[C]2[C][C]C(=O)O2 244.109944372 CNP0165661 C15H16O3 91.0543:[C7H7]+;107.0014:[C6H5O2-2H]+;109.0642:[C7H8O]+H+;109.1001:[C8H10+2H]+H+;125.0116:[C6H4O3]+H+;135.1172:[C10H12+2H]+H+;165.0879:[C10H12O2]+H+;175.0287:[C10H8O3-H]+ UHFFFAOYSA BCKGVLDSIHXXML 130.96088702687183 91.0543_463.8;107.0014_264.0;109.0642_142.7;109.1001_231.9;125.0116_178.4;135.1172_285.4;165.0879_160.6;175.0287_142.7 8 26 1063 1063_CNP0165661 0.001482807822572934 0.8131105587535498 InChI=1S/C15H16O3/c1-7-4-5-10(16)13-11(7)9(3)12-8(2)6-18-15(12)14(13)17/h6-7,17H,4-5H2,1-3H3 1144.0;2067.0;2315.0;2020.0;1224.0;2284.0;2184.0;2184.0;1224.0 2 91.0543:[C]1[C][C]([C])[c][c][C]1;96.995:[c]([C]=O)c([c]o)[O];107.0014:[c]([C])[c]c([C]=O)[c][O];109.0642:[C]1[C][C]([C])[c][c]C1=O;109.1001:[C][C][C]([C])[c]c([C])[c];125.0116:C([C])([c]c([c]o[c])[O])=O;135.1172:[C][C][C]([C])[c]c([C])[c][c][C];165.0879:[C]1[C][C]([C])c([c][C])c(C1=O)[c][O];175.0287:[c]1[c]oc2c1c([C])[c]c([C]=O)c2[O] 244.109944372 CNP0105055 C15H16O3 91.0543:[C7H8-H]+;96.995:[C4HO3]+;107.0014:[C6H4O2-H]+;109.0642:[C7H8O]+H+;109.1001:[C8H11+H]+H+;125.0116:[C6H4O3]+H+;135.1172:[C10H14]+H+;165.0879:[C10H12O2]+H+;175.0287:[C10H5O3+H]+H+ UHFFFAOYSA NDJUBPMEWUVPGM 130.42792909272353 91.0543_463.8;96.995_221.2;107.0014_264.0;109.0642_142.7;109.1001_231.9;125.0116_178.4;135.1172_285.4;165.0879_160.6;175.0287_142.7 9 26 1063 1063_CNP0105055 0.0014218799398628855 0.8131025803212227 InChI=1S/C15H16O3/c1-8-10-4-6-15(3)7-5-11(16)9(2)12(15)13(10)18-14(8)17/h5,7,10,13H,1,4,6H2,2-3H3 1408.0;1492.0;1756.0;1392.0;1756.0;1392.0;1639.0;1060.0 2 91.0543:[C](=[C])[C]([C])[C]=[C][C];107.0014:C1(=[C])[C][C]([C])OC1=O;109.0642:[C]([C])[C]([C])[C]=[C][C]=O;109.1001:[C]([C][C][C]=[C])[C]([C])[C];125.0116:C([C])([C]=O)=[C][C]O[C]=O;135.1172:[C]([C])C1([C])[C]=[C][C]C([C])=[C]1;165.0879:[C]1[C][C]2C(=[C])C(=O)O[C]2[C][C]1[C];175.0287:C1(=[C])[C][C]([C]=C([C])C([C])=O)OC1=O 244.109944372 CNP0112482 C15H16O3 91.0543:[C7H8-H]+;107.0014:[C6H4O2-H]+;109.0642:[C7H9O]+;109.1001:[C8H11+H]+H+;125.0116:[C6H4O3]+H+;135.1172:[C10H12+2H]+H+;165.0879:[C10H11O2+H]+H+;175.0287:[C10H8O3-H]+ UHFFFAOYSA SOEFILJAGJAINE 130.42664930316155 91.0543_463.8;107.0014_264.0;109.0642_142.7;109.1001_231.9;125.0116_178.4;135.1172_285.4;165.0879_160.6;175.0287_142.7 8 26 1063 1063_CNP0112482 0.00146151225147129 0.8116904654961786 InChI=1S/C15H16O3/c1-6-10(16)4-8-11(6)13-12(7(2)14(17)18-13)9-5-15(8,9)3/h8-9,12-13H,2,4-5H2,1,3H3 1044.0;1856.0;1756.0;1392.0;1592.0;1392.0;1604.0;1404.0 2 91.0543:[C]([C])([C])C1([C])[C][C]1;107.0014:C1(=[C])[C][C]([C])OC1=O;109.0642:[C]([C][C]=O)C([C])([C])[C];109.1001:[C]([C])=[C][C]C1([C])[C][C]1;125.0116:C([C])([C]=O)=[C][C]O[C]=O;135.1172:[C]([C])=C1[C]C2([C])[C][C]2[C][C]1;165.0879:C=1([C])C([C][C](C1[C][O])[C]([C])[C])=O;175.0287:C1(=[C])[C][C](C2=[C]C([C][C]2)=O)OC1=O 244.109944372 CNP0424997 C15H16O3 91.0543:[C7H9-2H]+;107.0014:[C6H4O2-H]+;109.0642:[C7H9O]+;109.1001:[C8H10+2H]+H+;125.0116:[C6H4O3]+H+;135.1172:[C10H12+2H]+H+;165.0879:[C10H12O2]+H+;175.0287:[C10H7O3]+ UHFFFAOYSA KTTIHIGGDOOVBX 130.20013740968182 91.0543_463.8;107.0014_264.0;109.0642_142.7;109.1001_231.9;125.0116_178.4;135.1172_285.4;165.0879_160.6;175.0287_142.7 8 26 1063 1063_CNP0424997 0.0014522323270996142 0.8069172947557267 InChI=1S/C15H16O3/c1-8-4-5-9(2)12-7-15(17)13(6-11(8)12)10(3)14(16)18-15/h4-5,17H,6-7H2,1-3H3 1672.0;1768.0;1144.0;1044.0;1156.0;1932.0;2120.0;796.0;1768.0 2 87.0437:[C]([C])C([C])([O])[O];91.0543:[c]1[c][c][c][c]c1[C];96.995:[C]1=[C]C(=O)O[C]1[O];107.0014:C1([C])=C([C])[C]OC1=O;109.0642:[c]([c])c([C])[c][C][C][O];109.1001:[c]([C])c([C])c([C])[c][C];125.0116:C1([C])=C([C])[C]([O])OC1=O;165.0879:c([C])([c])[c]c([C][C]([O])[O])c([C])[c];175.0287:C1([C])=C2[C]c([c])[c][C]C2([O])OC1=O 244.109944372 CNP0236321 C15H16O3 87.0437:[C4H5O2+H]+H+;91.0543:[C7H5+H]+H+;96.995:[C4HO3]+;107.0014:[C6H4O2-H]+;109.0642:[C7H8O]+H+;109.1001:[C8H10+2H]+H+;125.0116:[C6H6O3-H]+;165.0879:[C10H11O2+H]+H+;175.0287:[C10H8O3-H]+ UHFFFAOYSA DVZUGUCJUJYKHS 129.43449149821134 87.0437_271.2;91.0543_463.8;96.995_221.2;107.0014_264.0;109.0642_142.7;109.1001_231.9;125.0116_178.4;165.0879_160.6;175.0287_142.7 9 26 1063 1063_CNP0236321 0.0013855377769710331 0.8041118984295867 InChI=1S/C15H16O3/c1-18-15-13(16)9-12(10-14(15)17)8-7-11-5-3-2-4-6-11/h2-6,9-10,16-17H,7-8H2,1H3 1784.0;1324.0;348.0;1784.0;708.0;2548.0;708.0;2548.0 2 87.0437:c([c])([c]O[C])[O];91.0543:[c]1[c][c][c]c([c]1)[C];96.995:c([c])(c([c][O])[O])[O];107.0014:[c]1[c]c([c]c([c]1)[O])[O];109.0642:[C]([C][c][c])[c][c][c][O];125.0116:[c]1[c]c(c(c([c]1)[O])[O])[O];165.0879:[c]([c])[c][C][C][c][c]c([c]O[C])[O];175.0287:[C]([C][c][c])c1[c]c(c(c([c]1)[O])[O])[O] 244.109944372 CNP0144976 C15H16O3 87.0437:[C4H5O2+H]+H+;91.0543:[C7H7]+;96.995:[C4H3O3-2H]+;107.0014:[C6H3O2]+;109.0642:[C7H7O+H]+H+;125.0116:[C6H4O3]+H+;165.0879:[C10H11O2+H]+H+;175.0287:[C10H9O3-2H]+ UHFFFAOYSA UXZPELIPQAUZMK 128.98448869211856 87.0437_271.2;91.0543_463.8;96.995_221.2;107.0014_264.0;109.0642_142.7;125.0116_178.4;165.0879_160.6;175.0287_142.7 8 26 1063 1063_CNP0144976 0.0014085338181728205 0.8034489940823483 InChI=1S/C15H16O3/c1-8-9-4-5-18-14(17)11(9)6-10-12(8)7-15(2,3)13(10)16/h6H,4-5,7H2,1-3H3 1144.0;2384.0;2032.0;1672.0;1224.0;2020.0;2020.0;1932.0;2032.0 2 87.0437:[C]([C][c])O[C]=O;91.0543:[C][C]c([c][C])[c][c];107.0014:[C]1[C]c([c])[c]C(=O)O1;109.0642:[c]1[C]C([C])([C])C([c]1)=O;109.1001:c([C])([c])[c][C][C]([C])[C];125.0116:[c]([c][c]C(=O)O[C])[C]=O;135.1172:[C][C][c]c([C])[c][C][C]([C])[C];153.1276:[C]([C][c]c([C])[c][C][C]([C])[C])[O];175.0287:[C]1[C]c2[c][c]c([c]c2C(=O)O1)[C]=O 244.109944372 CNP0331261 C15H16O3 87.0437:[C4H4O2+2H]+H+;91.0543:[C7H8-H]+;107.0014:[C6H4O2-H]+;109.0642:[C7H8O]+H+;109.1001:[C8H11+H]+H+;125.0116:[C6H3O3+H]+H+;135.1172:[C10H15]+;153.1276:[C10H15O+H]+H+;175.0287:[C10H5O3+H]+H+ UHFFFAOYSA VUAIYBIBQXIJKV 128.8781547621676 87.0437_271.2;91.0543_463.8;107.0014_264.0;109.0642_142.7;109.1001_231.9;125.0116_178.4;135.1172_285.4;153.1276_221.2;175.0287_142.7 9 26 1063 1063_CNP0331261 0.0015182143312147272 0.8005409475111128 InChI=1S/C15H16O3/c1-4-15(2,3)14(18)13(17)10-12(16)11-8-6-5-7-9-11/h4-10,16H,1H2,2-3H3 348.0;1172.0;796.0;1672.0;1091.0;1672.0;2067.0 2 91.0543:[c]1[c][c][c]c([c]1)[C];96.995:[C](=[C]C([C]=O)=O)[O];107.0014:[c]([c])[c]C(=[C][C]=O)[O];109.0642:[C](=[C])C([C])([C])C([C])=O;125.0116:[c]([c])C(=[C]C([C]=O)=O)[O];165.0879:[C](=[C])C([C])([C])C([C][C]=C([c])[O])=O;175.0287:[c]1[c][c][c]c([c]1)C(=[C]C([C]=O)=O)[O] 244.109944372 CNP0262868 C15H16O3 91.0543:[C7H4+2H]+H+;96.995:[C4H2O3-H]+;107.0014:[C6H4O2-H]+;109.0642:[C7H9O]+;125.0116:[C6H3O3+H]+H+;165.0879:[C10H11O2+H]+H+;175.0287:[C10H7O3]+ UHFFFAOYSA PJGXSGJFZMMTHH 128.41168622611409 91.0543_463.8;96.995_221.2;107.0014_264.0;109.0642_142.7;125.0116_178.4;165.0879_160.6;175.0287_142.7 7 26 1063 1063_CNP0262868 0.0013677252313632634 0.7998260109052661 InChI=1S/C15H16O3/c1-4-15(2,3)14(18)13(17)10-12(16)11-8-6-5-7-9-11/h4-9H,1,10H2,2-3H3 348.0;1191.0;796.0;1672.0;1091.0;1672.0;2067.0 2 91.0543:[c]1[c][c][c]c([c]1)[C];96.995:[C]([C]C([C]=O)=O)=O;107.0014:[c]([c])[c]C([C][C]=O)=O;109.0642:[C](=[C])C([C])([C])C([C])=O;125.0116:[c]([c])C([C]C([C]=O)=O)=O;165.0879:[C](=[C])C([C])([C])C(C([C][C][c])=O)=O;175.0287:[c]1[c][c][c]c([c]1)C([C]C([C]=O)=O)=O 244.109944372 CNP0329262 C15H16O3 91.0543:[C7H5+H]+H+;96.995:[C4H2O3-H]+;107.0014:[C6H4O2-H]+;109.0642:[C7H9O]+;125.0116:[C6H3O3+H]+H+;165.0879:[C10H11O2+H]+H+;175.0287:[C10H7O3]+ UHFFFAOYSA RRZLVXQLSXTWPM 128.29700600221426 91.0543_463.8;96.995_221.2;107.0014_264.0;109.0642_142.7;125.0116_178.4;165.0879_160.6;175.0287_142.7 7 26 1063 1063_CNP0329262 0.0013914669429747838 0.7993062445103423 InChI=1S/C15H16O3/c1-10(2)8-9-12-14(17-3)11-6-4-5-7-13(11)18-15(12)16/h4-8H,9H2,1-3H3 348.0;1156.0;1256.0;1672.0;972.0;1420.0;1932.0 2 91.0543:[C]([C]=C([C])[C])[c][c];96.995:[c]([c]c(=O)o)O[C];107.0014:[c]([c][c])[c][c]oc=O;109.0642:[C]([C]=C([C])[C])[c]c=O;125.0116:[C]([C])c([c]O[C])c(=O)o;165.0879:[C]([C]=C([C])[C])[c]c([c][c]o)O[C];175.0287:[c]1[c][c]c2c([c]1)oc([c]c2O[C])=O 244.109944372 CNP0315904 C15H16O3 91.0543:[C7H8-H]+;96.995:[C4H3O3-2H]+;107.0014:[C6H4O2-H]+;109.0642:[C7H9O]+;125.0116:[C6H6O3-H]+;165.0879:[C10H12O2]+H+;175.0287:[C10H7O3]+ UHFFFAOYSA OZPSELDHIUVUJA 128.2136322792044 91.0543_463.8;96.995_221.2;107.0014_264.0;109.0642_142.7;125.0116_178.4;165.0879_160.6;175.0287_142.7 7 26 1063 1063_CNP0315904 0.0013825232035638655 0.798833165514893 InChI=1S/C15H16O3/c1-7(2)9-5-12(16)11-6-18-15-13(11)10(9)4-8(3)14(15)17/h4,6-7,9,17H,5H2,1-3H3 696.0;1920.0;2284.0;2184.0;2120.0;2184.0;2284.0;2284.0 2 107.0014:c1([c]o[c][c]1)C([C])=O;109.0642:[C]([C])([C])[C]([C][C]=O)[c];109.1001:[C]([C])([C])[C][c][c][c][C];125.0116:c1([c]oc([c]1)[c][O])[C]=O;135.1172:[C]([C])([C])[C]([C])c([c][c][C])[c];153.1276:[C]([C])([C])[C]([C])[c][c]c([C])[c][O];165.0879:[C]([C])([C])[C][C]C([c][c][c]o[c])=O;175.0287:c1([C])[c][c]c2c([c]oc2c1[O])[C]=O 244.109944372 CNP0170056 C15H16O3 107.0014:[C6H3O2]+;109.0642:[C7H10O-H]+;109.1001:[C8H12]+H+;125.0116:[C6H2O3+2H]+H+;135.1172:[C10H14]+H+;153.1276:[C10H15O+H]+H+;165.0879:[C10H11O2+H]+H+;175.0287:[C10H6O3]+H+ UHFFFAOYSA YZLPKNSDAQJRQW 128.13774750190143 107.0014_264.0;109.0642_142.7;109.1001_231.9;125.0116_178.4;135.1172_285.4;153.1276_221.2;165.0879_160.6;175.0287_142.7 8 26 1063 1063_CNP0170056 0.001397624939145797 0.7901412922751703 InChI=1S/C15H16O3/c1-18-15(17)12-11-14(16)10-6-5-9-13-7-3-2-4-8-13/h2-10H,11-12H2,1H3 1784.0;348.0;612.0;908.0;696.0;808.0;2067.0 2 87.0437:[C]([C])C(=O)O[C];91.0543:[c]1[c][c][c]c([c]1)[C];107.0014:[C](=[C])C([C][C][C]=O)=O;109.0642:[C]([C]=[C])=[C]C([C][C])=O;125.0116:[C](=[C])C([C][C]C(=O)[O])=O;165.0879:[C]([C]=[C][c])=[C][C][C][C]C(=O)O[C];175.0287:[C]([C]=[C][c][c])=[C]C([C][C]C(=O)[O])=O 244.109944372 CNP0264795 C15H16O3 87.0437:[C4H7O2]+;91.0543:[C7H6]+H+;107.0014:[C6H5O2-2H]+;109.0642:[C7H8O]+H+;125.0116:[C6H6O3-H]+;165.0879:[C10H11O2+H]+H+;175.0287:[C10H9O3-2H]+ UHFFFAOYSA RHJDGWCFESNSMW 126.7435176344018 87.0437_271.2;91.0543_463.8;107.0014_264.0;109.0642_142.7;125.0116_178.4;165.0879_160.6;175.0287_142.7 7 26 1063 1063_CNP0264795 0.0013845196476226394 0.7883053473067576 InChI=1S/C15H16O3/c1-8-15(2,3)11-13(17)12(16)9-6-4-5-7-10(9)14(11)18-8/h4-8,11,14H,1-3H3 708.0;1639.0;1504.0;1920.0;1920.0;1492.0;2384.0;1920.0 2 91.0543:[c]1[c][c]c([c][c]1)[C];96.995:C([C][C][O])([C]=O)=O;107.0014:[c]([c])[c][c]C([C]=O)=O;109.0642:[c]([c])[c][c][C]O[C][C];125.0116:[C]([C])O[C][C]C([C]=O)=O;153.1276:[c]([c])[c][C]1[C]C([C])([C])[C]([C])O1;165.0879:[C]1([C])C([C])([C])[C]([C]=O)[C]([c][c])O1;175.0287:[c]1[c][c]c2c([c]1)[C]([C]C(C2=O)=O)[O] 244.109944372 CNP0330810 C15H16O3 91.0543:[C7H4+2H]+H+;96.995:[C4H2O3-H]+;107.0014:[C6H2O2]+H+;109.0642:[C7H8O]+H+;125.0116:[C6H6O3-H]+;153.1276:[C10H14O+2H]+H+;165.0879:[C10H12O2]+H+;175.0287:[C10H6O3]+H+ UHFFFAOYSA VICDYVFJMQPAHD 126.44902078206069 91.0543_463.8;96.995_221.2;107.0014_264.0;109.0642_142.7;125.0116_178.4;153.1276_221.2;165.0879_160.6;175.0287_142.7 8 26 1063 1063_CNP0330810 0.001395934042098728 0.7870323473424712 InChI=1S/C15H16O3/c1-9-6-14(16)17-13-8-12-10(7-11(9)13)4-5-15(2,3)18-12/h6-8H,4-5H2,1-3H3 708.0;1920.0;1932.0;1324.0;1324.0;2032.0;2196.0;1604.0 2 91.0543:c([C])([c])[c][c][c][C];96.995:[c]([c][c]oc=O)[O];107.0014:c1([C])[c]c(=O)o[c][c]1;109.0642:[C]1[C][c][c]OC1([C])[C];109.1001:[C]([C][c][c][c])[C]([C])[C];135.1172:[C]([C][c][c][c][c][C])[C]([C])[C];165.0879:[c]1[c][c]c([c]c1OC([C])([C])[C])o;175.0287:c1([C])[c]c(=O)oc2[c]c([c][c]c12)[O] 244.109944372 CNP0385409 C15H16O3 91.0543:[C7H7]+;96.995:[C4HO3]+;107.0014:[C6H4O2-H]+;109.0642:[C7H10O-H]+;109.1001:[C8H11+H]+H+;135.1172:[C10H14]+H+;165.0879:[C10H10O2+2H]+H+;175.0287:[C10H6O3]+H+ UHFFFAOYSA UYWBIHHNIMDFDF 126.24482376691982 91.0543_463.8;96.995_221.2;107.0014_264.0;109.0642_142.7;109.1001_231.9;135.1172_285.4;165.0879_160.6;175.0287_142.7 8 26 1063 1063_CNP0385409 0.0013830293225486955 0.7853386261885057 InChI=1S/C15H16O3/c1-11-14(17-2)10-13(18-15(11)16)9-8-12-6-4-3-5-7-12/h3-9,13H,10H2,1-2H3 1772.0;1320.0;612.0;1256.0;908.0;1420.0;796.0;1932.0 2 87.0437:[C]([C][C]O[C])[O];91.0543:[c]1[c][c][c]c([c]1)[C];96.995:[C](=[C]C(=O)[O])O[C];107.0014:C1([C])=[C][C][C]OC1=O;109.0642:[C]([C])=C([C][C][C])O[C];125.0116:[C]1[C]C(=[C]C(=O)O1)O[C];165.0879:[C](=[C][c][c])[C]([C]C(=[C][C])O[C])[O];175.0287:[C](=[C][c][c])[C]1[C]C(=[C]C(=O)O1)O[C] 244.109944372 CNP0338903 C15H16O3 87.0437:[C4H6O2]+H+;91.0543:[C7H6]+H+;96.995:[C4H3O3-2H]+;107.0014:[C6H5O2-2H]+;109.0642:[C7H10O-H]+;125.0116:[C6H6O3-H]+;165.0879:[C10H12O2]+H+;175.0287:[C10H9O3-2H]+ UHFFFAOYSA CSMBYJHAWMUEKM 125.97314048818969 87.0437_271.2;91.0543_463.8;96.995_221.2;107.0014_264.0;109.0642_142.7;125.0116_178.4;165.0879_160.6;175.0287_142.7 8 26 1063 1063_CNP0338903 0.0013604150468933933 0.7847649630897117 InChI=1S/C15H16O3/c1-9-4-3-5-11-7-13(18-15(11)16)14-10(2)8-17-12(14)6-9/h3-5,8-9,13H,6-7H2,1-2H3 796.0;1604.0;1144.0;1604.0;2051.0;2382.0;696.0 2 107.0014:[C]=[C][C]=C([C])C(=O)[O];109.0642:[C][C]c1[c]c([C])[c]o1;109.1001:[C](=[C][C]=[C][C][C])[C][C];125.0116:c([C])([c]o)[c][C]O[C]=O;135.1172:[C](=[C])[C]([C])[C][c][c]c([C])[c];165.0879:[C](=[C][C]=C1[C][C]OC1=O)[C]([C])[C];175.0287:c1([C])[c]o[c]c1[C]2[C]C(=[C])C(=O)O2 244.109944372 CNP0261307 C15H16O3 107.0014:[C6H5O2-2H]+;109.0642:[C7H7O+H]+H+;109.1001:[C8H10+2H]+H+;125.0116:[C6H5O3]+;135.1172:[C10H12+2H]+H+;165.0879:[C10H12O2]+H+;175.0287:[C10H8O3-H]+ UHFFFAOYSA ZJTDAKVMLPHOPD 125.88112140275643 107.0014_264.0;109.0642_142.7;109.1001_231.9;125.0116_178.4;135.1172_285.4;165.0879_160.6;175.0287_142.7 7 26 1063 1063_CNP0261307 0.0013686215046076428 0.7805938454698317 InChI=1S/C15H16O3/c1-8-4-5-11(10(3)15(17)18)7-12-9(2)6-13(16)14(8)12/h6-7,11H,3-5H2,1-2H3,(H,17,18) 1308.0;1508.0;1492.0;1592.0;1308.0;1772.0;1508.0;1308.0 2 87.0437:[C]([C])[C]C(=O)[O];91.0543:[C][C]C([C])=[C][C]=[C];107.0014:C(=[C])([C][C]=[C])C(=O)[O];109.0642:[C][C]C([C])=[C]C([C])=O;109.1001:[C]([C][C][C])[C]([C])[C]=[C];135.1172:[C]1[C]C([C])=[C]C(=[C][C]1)[C][C];165.0879:[C]([C])[C]([C]=[C][C][C])C(=[C])C(=O)[O];175.0287:[C]1=[C]C([C]C1=[C][C]C(=[C])C(=O)[O])=O 244.109944372 CNP0169280 C15H16O3 87.0437:[C4H4O2+2H]+H+;91.0543:[C7H8-H]+;107.0014:[C6H5O2-2H]+;109.0642:[C7H8O]+H+;109.1001:[C8H10+2H]+H+;135.1172:[C10H12+2H]+H+;165.0879:[C10H12O2]+H+;175.0287:[C10H6O3]+H+ UHFFFAOYSA QHCNBTQIFAKETM 125.2120485106308 87.0437_271.2;91.0543_463.8;107.0014_264.0;109.0642_142.7;109.1001_231.9;135.1172_285.4;165.0879_160.6;175.0287_142.7 8 26 1063 1063_CNP0169280 0.0013966514956378388 0.7744921015281966 InChI=1S/C15H16O3/c1-9-13(16)8-7-11-10-5-3-2-4-6-12(10)15(17)18-14(9)11/h7-8,16H,2-6H2,1H3 696.0;1868.0;1268.0;1056.0;1404.0;1651.0;1920.0;1868.0 2 87.0437:[C]([C])[c]c(=O)o;91.0543:[c]1[c][c][c]c([C])[c]1;107.0014:[c]1[c][c]c([c]c1[O])o;109.0642:[C]([C])[c]c([C][C])c=O;109.1001:[C]1[C][C][C]c([c][C]1)[c];125.0116:c([C])(c([c])[O])[c]oc=O;165.0879:[C]([C])[c]c1[c][c]c(c([C])c1o)[O];175.0287:[c]1[c]c2[c][c]c(=O)oc2c([C])c1[O] 244.109944372 CNP0232985 C15H16O3 87.0437:[C4H4O2+2H]+H+;91.0543:[C7H4+2H]+H+;107.0014:[C6H3O2]+;109.0642:[C7H8O]+H+;109.1001:[C8H10+2H]+H+;125.0116:[C6H5O3]+;165.0879:[C10H10O2+2H]+H+;175.0287:[C10H6O3]+H+ UHFFFAOYSA SWBDIHXOLXVPJG 124.2332912953986 87.0437_271.2;91.0543_463.8;107.0014_264.0;109.0642_142.7;109.1001_231.9;125.0116_178.4;165.0879_160.6;175.0287_142.7 8 26 1063 1063_CNP0232985 0.0013812505162991084 0.7729512858625132 InChI=1S/C15H16O3/c1-9-6-14(18-8-9)15(17)11(3)12-5-4-10(2)13(16)7-12/h4-8,11,16H,1-3H3 1672.0;1903.0;808.0;2779.0;448.0;1772.0;448.0 2 87.0437:[C]([C])C([c]o)=O;91.0543:[c]1[c]c([C])[c][c][c]1;107.0014:[C]([C])([c][c])C([c]o)=O;109.0642:[c]1[c]c([C])c([c][c]1)[O];109.1001:[c]([c][c][C])c([c])[C][C];165.0879:[c]1[c]c([C])c([c]c1[C]([C])[C]=O)[O];175.0287:[c]1[c]c(C([C]([C])[c][c][c][O])=O)o[c]1 244.109944372 CNP0248851 C15H16O3 87.0437:[C4H4O2+2H]+H+;91.0543:[C7H5+H]+H+;107.0014:[C6H5O2-2H]+;109.0642:[C7H7O+H]+H+;109.1001:[C8H10+2H]+H+;165.0879:[C10H11O2+H]+H+;175.0287:[C10H8O3-H]+ UHFFFAOYSA YKGRPAXRFUOTAY 123.98613499638708 87.0437_271.2;91.0543_463.8;107.0014_264.0;109.0642_142.7;109.1001_231.9;165.0879_160.6;175.0287_142.7 7 26 1063 1063_CNP0248851 0.0013529813997004714 0.7673061635030275 InChI=1S/C15H16O3/c1-6-15(5)11(8(2)3)12(16)10-9(4)7-18-13(10)14(15)17/h6-7,11H,1-2H2,3-5H3 796.0;1244.0;796.0;1044.0;696.0;696.0 2 91.0543:[C](=[C])[C]([C])[C][C]=[C];107.0014:c1([C])[c]oc([c]1)[C]=O;109.0642:C(=[C])([C])[C]([C]=O)[C][C];109.1001:[C](=[C])[C]([C])[C]C(=[C])[C];165.0879:[C](=[C])C([C])([C](C(=[C])[C])[C]=O)[C]=O;175.0287:c1([C])[c]oc2c1C([C][C]([C])C2=O)=O 244.109944372 CNP0132885 C15H16O3 91.0543:[C7H9-2H]+;107.0014:[C6H4O2-H]+;109.0642:[C7H9O]+;109.1001:[C8H12]+H+;165.0879:[C10H12O2]+H+;175.0287:[C10H8O3-H]+ UHFFFAOYSA RLWUPZZWFFGPKU 123.08062268825591 91.0543_463.8;107.0014_264.0;109.0642_142.7;109.1001_231.9;165.0879_160.6;175.0287_142.7 6 26 1063 1063_CNP0132885 0.0013539072482436252 0.7633544854323273 InChI=1S/C15H16O3/c1-2-4-9-7-12-10-5-3-6-11(10)15(17)18-14(12)8-13(9)16/h7-8,16H,2-6H2,1H3 1144.0;1684.0;2020.0;1056.0;1324.0;2184.0;2184.0;1639.0 2 91.0543:[C]([C])[C]c([c])[c][c];96.995:[c]([c][c]oc=O)[O];107.0014:[c]1[c][c]c([c]c1[O])o;109.0642:[C]([C])[C]c([c])c([c])[O];125.0116:[c]([C])c(=O)o[c][c][c][O];135.1172:[C]([C])[C][c][c][c][c][C][C][C];165.0879:[C]([C])[C]c1[c][c]c([c]c1[O])o[c];175.0287:c1([C])[c]c2[c][c]c(=O)oc2[c]c1[O] 244.109944372 CNP0294295 C15H16O3 91.0543:[C7H8-H]+;96.995:[C4H2O3-H]+;107.0014:[C6H3O2]+;109.0642:[C7H10O-H]+;125.0116:[C6H4O3]+H+;135.1172:[C10H14]+H+;165.0879:[C10H10O2+2H]+H+;175.0287:[C10H5O3+H]+H+ UHFFFAOYSA GHJWXFGKLYOTDZ 122.44674924797906 91.0543_463.8;96.995_221.2;107.0014_264.0;109.0642_142.7;125.0116_178.4;135.1172_285.4;165.0879_160.6;175.0287_142.7 8 26 1063 1063_CNP0294295 0.0013818519603127782 0.7571460171697912 InChI=1S/C15H16O3/c1-5-15(4)6-10-11(8(2)7-17-10)13-12(15)9(3)14(16)18-13/h5,7,12-13H,1,3,6H2,2,4H3 796.0;2284.0;1768.0;1756.0;2051.0;2382.0;696.0 2 107.0014:C1(=[C])[C][C]([c])OC1=O;109.0642:[c]([C])c(c([C])o[c])[C];109.1001:[C](=[C])C([C])([C])[C][C]=[C];125.0116:c([C])([c]o)[c][C]O[C]=O;135.1172:[C](=[C])[C]([C])[C][c][c]c([C])[c];165.0879:[C](=[C])C([C])([C])[C]1C(=[C])C(=O)O[C]1;175.0287:c1([C])[c]o[c]c1[C]2[C]C(=[C])C(=O)O2 244.109944372 CNP0256256 C15H16O3 107.0014:[C6H4O2-H]+;109.0642:[C7H7O+H]+H+;109.1001:[C8H11+H]+H+;125.0116:[C6H5O3]+;135.1172:[C10H12+2H]+H+;165.0879:[C10H12O2]+H+;175.0287:[C10H8O3-H]+ UHFFFAOYSA VXZIFOKTSURLNL 121.45087279599718 107.0014_264.0;109.0642_142.7;109.1001_231.9;125.0116_178.4;135.1172_285.4;165.0879_160.6;175.0287_142.7 7 26 1063 1063_CNP0256256 0.0013479684096799323 0.7561319642542553 InChI=1S/C15H16O3/c1-8-4-11(16)5-10-6-13-12(7-15(8,10)3)9(2)14(17)18-13/h5-6,8H,4,7H2,1-3H3 1044.0;1856.0;796.0;1144.0;1392.0;1803.0;1504.0 2 91.0543:[C]([C])[C]([C])C(=[C])[C];107.0014:C1([C])=[C]C(=[C])OC1=O;109.0642:[C]1[C]C([C]=[C][C]1[C])=O;109.1001:[C]([C])[C]([C])[C][C]=[C][C];135.1172:[C]1([C])[C][C][C]=C([C])C1([C])[C];165.0879:[C]([C])[C]([C])C(=[C]C([C])=O)[C]=[C][O];175.0287:C1([C])=[C]C(=[C][C]=[C]C([C])=O)OC1=O 244.109944372 CNP0420585 C15H16O3 91.0543:[C7H9-2H]+;107.0014:[C6H4O2-H]+;109.0642:[C7H7O+H]+H+;109.1001:[C8H12]+H+;135.1172:[C10H13+H]+H+;165.0879:[C10H11O2+H]+H+;175.0287:[C10H7O3]+ UHFFFAOYSA UUHIOHRKWZKCRA 121.28821247835656 91.0543_463.8;107.0014_264.0;109.0642_142.7;109.1001_231.9;135.1172_285.4;165.0879_160.6;175.0287_142.7 7 26 1063 1063_CNP0420585 0.0013782679587447607 0.748285881989819 InChI=1S/C15H16O3/c1-7(2)10-6-12(16)9(4)13-11(10)5-8(3)14(17)15(13)18/h5-7,16H,1-4H3 1308.0;1920.0;1672.0;1572.0;1784.0;2184.0;2120.0;1572.0 2 91.0543:[C]([C])=[C][c][c][c][C];107.0014:[C]1=[C][c][c]C(C1=O)=O;109.0642:[C]([C])[c][c]c([c][C])[O];109.1001:[C]([C])([C])[c][c][c][c][C];125.0116:c([C])([c][O])[c]C([C]=O)=O;135.1172:[C]([C])([C])c([c])c([C]=[C][C])[c];165.0879:[C]([C])([C])[c][c]c(c([C])[c][C]=O)[O];175.0287:c1([C])c([c][c]c([C])c1C([C]=O)=O)[O] 244.109944372 CNP0337105 C15H16O3 91.0543:[C7H7]+;107.0014:[C6HO2+H]+H+;109.0642:[C7H9O]+;109.1001:[C8H10+2H]+H+;125.0116:[C6H4O3]+H+;135.1172:[C10H12+2H]+H+;165.0879:[C10H12O2]+H+;175.0287:[C10H6O3]+H+ UHFFFAOYSA KOFQESNGRISPOR 120.02965267953869 91.0543_463.8;107.0014_264.0;109.0642_142.7;109.1001_231.9;125.0116_178.4;135.1172_285.4;165.0879_160.6;175.0287_142.7 8 26 1063 1063_CNP0337105 0.0013556789938361034 0.7447479821992969 InChI=1S/C15H16O3/c1-7-8-3-12(8)15(2)5-13-9(4-11(7)15)10(6-16)14(17)18-13/h5,8,11-12,16H,1,3-4,6H2,2H3 1044.0;1044.0;1392.0;1508.0;696.0;1060.0;1616.0 2 91.0543:C1(=[C])[C]2[C][C]2[C][C]1;107.0014:C1([C])=[C]C(=O)OC1=[C];109.0642:[C](=[C])[C][C][C]=[C][C][O];109.1001:[C]12[C][C]1[C]([C])[C]([C])[C]2;125.0116:C1([C][O])=[C]C(=[C])OC1=O;135.1172:C1(=[C])[C]2[C][C]2C([C])([C])[C]1[C];165.0879:C1([C][C][C]([C])[C]=[C]1)=C([C][O])[C]=O 244.109944372 CNP0122701 C15H16O3 91.0543:[C7H7]+;107.0014:[C6H3O2]+;109.0642:[C7H8O]+H+;109.1001:[C8H10+2H]+H+;125.0116:[C6H4O3]+H+;135.1172:[C10H13+H]+H+;165.0879:[C10H10O2+2H]+H+ UHFFFAOYSA JIAZAZPRSFTUJT 119.46215181751232 91.0543_463.8;107.0014_264.0;109.0642_142.7;109.1001_231.9;125.0116_178.4;135.1172_285.4;165.0879_160.6 7 26 1063 1063_CNP0122701 0.0013652975657961583 0.7425782043100542 InChI=1S/C15H16O3/c1-7-4-5-10-9(3)13(16)15-12(8(2)6-18-15)14(17)11(7)10/h6,9-10H,4-5H2,1-3H3 1308.0;1244.0;796.0;696.0;696.0;696.0 2 91.0543:[C]1[C][C]=[C][C]1[C][C];107.0014:c1([C])[c]oc([c]1)[C]=O;109.0642:[C]1[C]C([C])=C([C]1)[C]=O;109.1001:[C]1[C]C([C])=[C][C]1[C][C];165.0879:[C]1[C]C([C])=C([C]1[C]([C])[C]=O)[C]=O;175.0287:[c]1[c]oc2c1C([C][C][C]([C])C2=O)=O 244.109944372 CNP0322719 C15H16O3 91.0543:[C7H9-2H]+;107.0014:[C6H4O2-H]+;109.0642:[C7H8O]+H+;109.1001:[C8H12]+H+;165.0879:[C10H12O2]+H+;175.0287:[C10H6O3]+H+ UHFFFAOYSA JREPATBWOYVYLR 119.1141061137166 91.0543_463.8;107.0014_264.0;109.0642_142.7;109.1001_231.9;165.0879_160.6;175.0287_142.7 6 26 1063 1063_CNP0322719 0.0013399350600159594 0.7270857195876685 InChI=1S/C15H16O3/c1-7-4-12(16)14-8(2)5-13-11(6-10(7)14)9(3)15(17)18-13/h4,10,13H,5-6H2,1-3H3 1592.0;1492.0;1244.0;1060.0;1592.0;1604.0;1308.0 2 91.0543:C([C])(=[C])[C][C]=[C][C];107.0014:C1([C])=[C]C(=O)O[C]1[C];109.0642:C1([C])=[C]C([C][C]1[C])=O;109.1001:C([C])(=[C])[C]([C])[C]=[C][C];135.1172:C=1([C])[C][C]C([C][C][C]1)=[C][C];165.0879:[C]([C])[C][C]C1=C([C])C(=O)O[C]1[C];175.0287:C([C])([C][C]1[C]=C([C])C(=O)O1)=[C][C]=O 244.109944372 CNP0257928 C15H16O3 91.0543:[C7H8-H]+;107.0014:[C6H5O2-2H]+;109.0642:[C7H7O+H]+H+;109.1001:[C8H10+2H]+H+;135.1172:[C10H12+2H]+H+;165.0879:[C10H12O2]+H+;175.0287:[C10H9O3-2H]+ UHFFFAOYSA CTXCWPVELDJQRF 116.62901638380464 91.0543_463.8;107.0014_264.0;109.0642_142.7;109.1001_231.9;135.1172_285.4;165.0879_160.6;175.0287_142.7 7 26 1063 1063_CNP0257928 0.0014017346180675366 0.726694129032512 InChI=1S/C15H16O3/c1-15(2)8-7-11-13(17)12(16)9-5-3-4-6-10(9)14(11)18-15/h3-6,11,14H,7-8H2,1-2H3 708.0;1639.0;1920.0;1920.0;1504.0;2384.0;1920.0 2 91.0543:[c]1[c][c]c([c][c]1)[C];107.0014:[c]([c])[c][c]C([C]=O)=O;109.0642:[c]([c])[c][C]O[C]([C])[C];125.0116:[C][C][C](C([C]=O)=O)[C][O];153.1276:[c]([c])[c][C]1[C][C][C]C([C])([C])O1;165.0879:[C]1[C][C]([C]=O)[C]([c][c])OC1([C])[C];175.0287:[c]1[c][c]c2c([c]1)[C]([C]C(C2=O)=O)[O] 244.109944372 CNP0085679 C15H16O3 91.0543:[C7H4+2H]+H+;107.0014:[C6H2O2]+H+;109.0642:[C7H9O]+;125.0116:[C6H6O3-H]+;153.1276:[C10H14O+2H]+H+;165.0879:[C10H12O2]+H+;175.0287:[C10H6O3]+H+ UHFFFAOYSA FGGFBHJNRSCDBK 116.56620285296124 91.0543_463.8;107.0014_264.0;109.0642_142.7;125.0116_178.4;153.1276_221.2;165.0879_160.6;175.0287_142.7 7 26 1063 1063_CNP0085679 0.0013497441607007974 0.7262335040226724 InChI=1S/C15H16O3/c1-8(2)10-5-4-9(3)11-7-14(16)13(15(17)18)6-12(10)11/h4-8,16H,1-3H3,(H,17,18) 1324.0;1672.0;2448.0;2548.0;1224.0;1836.0;1936.0;2548.0 2 91.0543:[c]1[c]c([C])[c][c][c]1;107.0014:[c]([c])[c][c][c]C(=O)[O];109.0642:[c][c]c([C])[c][c][c][O];109.1001:[c]([c][c][C])[c][C]([C])[C];125.0116:[c][c]c(c([c])[O])C(=O)[O];135.1172:[c]([c][c][C])c([C]([C])[C])[c][c];165.0879:[c]([c])c([C]([C])[C])[c][c][c]C(=O)[O];175.0287:c([C])([c])c1[c]c(c([c][c]1)C(=O)[O])[O] 244.109944372 CNP0253074 C15H16O3 91.0543:[C7H5+H]+H+;107.0014:[C6H3O2]+;109.0642:[C7H7O+H]+H+;109.1001:[C8H12]+H+;125.0116:[C6H4O3]+H+;135.1172:[C10H13+H]+H+;165.0879:[C10H11O2+H]+H+;175.0287:[C10H8O3-H]+ UHFFFAOYSA YJOUZCLVEDBCAO 116.49231577146304 91.0543_463.8;107.0014_264.0;109.0642_142.7;109.1001_231.9;125.0116_178.4;135.1172_285.4;165.0879_160.6;175.0287_142.7 8 26 1063 1063_CNP0253074 0.0013698587508897062 0.7231798520084106 InChI=1S/C15H16O3/c1-8(2)11-6-12-9(3)4-5-10(7-16)13(12)15(18)14(11)17/h4-8,17-18H,1-3H3 1324.0;1672.0;1572.0;1584.0;2548.0;2448.0;2548.0;1772.0 2 91.0543:[c]1[c]c([C])[c][c][c]1;107.0014:[c]1[c][c][c]c(c1[O])[O];109.0642:[C]([C])([C])c([c])[c][c][O];109.1001:[C]([C])([C])[c][c][c][c][C];125.0116:c([c])([C]=O)[c]c([c][O])[O];135.1172:[c][c]c([C])[c][c][c][C]([C])[C];165.0879:[C]([C])c1[c]c([c][C])[c]c(c1[O])[O];175.0287:[c]1[c]c([C])[c]c(c1[C]=O)c([c][O])[O] 244.109944372 CNP0138341 C15H16O3 91.0543:[C7H5+H]+H+;107.0014:[C6H3O2]+;109.0642:[C7H8O]+H+;109.1001:[C8H11+H]+H+;125.0116:[C6H4O3]+H+;135.1172:[C10H13+H]+H+;165.0879:[C10H10O2+2H]+H+;175.0287:[C10H8O3-H]+ UHFFFAOYSA UBISCFIISWFGTJ 116.00249122779884 91.0543_463.8;107.0014_264.0;109.0642_142.7;109.1001_231.9;125.0116_178.4;135.1172_285.4;165.0879_160.6;175.0287_142.7 8 26 1063 1063_CNP0138341 0.0013395392634019216 0.7193465709247611 InChI=1S/C15H16O3/c1-8-10-4-6-15(3)7-5-11(16)9(2)12(15)13(10)18-14(8)17/h4-8,10,13H,1-3H3 1756.0;1492.0;1244.0;1416.0;1756.0;1392.0;2132.0;1060.0 2 87.0437:[C]([C])C(=O)O[C];91.0543:[C](=[C][C])[C]([C])[C]=[C];107.0014:[C]=[C][C]1[C]C(=O)O[C]1;109.0642:[C]=[C][C]([C]([C])[C]=O)[C];109.1001:[C](=[C][C][C][C])[C]([C])[C];125.0116:C([C])([C]=O)=[C][C]O[C]=O;135.1172:[C]1=[C][C]([C][C])[C][C]C1([C])[C];165.0879:[C]1=[C][C]2[C]([C])C(=O)O[C]2[C][C]1[C] 244.109944372 CNP0318476 C15H16O3 87.0437:[C4H5O2+H]+H+;91.0543:[C7H8-H]+;107.0014:[C6H5O2-2H]+;109.0642:[C7H8O]+H+;109.1001:[C8H11+H]+H+;125.0116:[C6H4O3]+H+;135.1172:[C10H12+2H]+H+;165.0879:[C10H11O2+H]+H+ UHFFFAOYSA ZEGCVEWSCPBQRU 115.38760939163484 87.0437_271.2;91.0543_463.8;107.0014_264.0;109.0642_142.7;109.1001_231.9;125.0116_178.4;135.1172_285.4;165.0879_160.6 8 26 1063 1063_CNP0318476 0.001369751088295528 0.7172333239931141 InChI=1S/C15H16O3/c1-7-4-5-10-8(2)15(17)18-14(10)13-9(3)12(16)6-11(7)13/h10-11,13-14H,1-6H2 1408.0;1592.0;1392.0;1604.0;1392.0;1604.0;1392.0 2 107.0014:C1(=[C])[C][C]([C])OC1=O;109.0642:[C][C]C(=[C])[C][C][C]=O;109.1001:[C]([C][C]=[C])[C]([C]=[C])[C];125.0116:C(=[C])([C]=O)[C][C]O[C]=O;135.1172:[C]1[C]C(=[C])[C][C][C][C]1[C]=[C];165.0879:[C]([C])[C]1C(=[C])C(=O)O[C]1[C][C][C];175.0287:C1(=[C])C([C][C][C]1[C]2[C][C]C(=O)O2)=O 244.109944372 CNP0280472 C15H16O3 107.0014:[C6H5O2-2H]+;109.0642:[C7H9O]+;109.1001:[C8H10+2H]+H+;125.0116:[C6H4O3]+H+;135.1172:[C10H12+2H]+H+;165.0879:[C10H12O2]+H+;175.0287:[C10H8O3-H]+ UHFFFAOYSA KNQLJJDOGQIMMT 115.04863160074405 107.0014_264.0;109.0642_142.7;109.1001_231.9;125.0116_178.4;135.1172_285.4;165.0879_160.6;175.0287_142.7 7 26 1063 1063_CNP0280472 0.0013964618092791646 0.7161680615459658 InChI=1S/C15H16O3/c1-8(2)10-5-15(18)13(7-16)12-6-14(17)9(3)4-11(10)12/h4-8,17-18H,1-3H3 1324.0;1784.0;2548.0;1572.0;1936.0;1836.0;2648.0;1936.0 2 91.0543:c1([C])[c][c][c][c][c]1;107.0014:[c]([c])c([C]=O)c([c])[O];109.0642:[C]([C])([C])[c][c]c([c])[O];109.1001:[C]([C])([C])[c][c][c][c][C];125.0116:[c]([c][c][O])c([C]=O)[c][O];135.1172:[C]([C])([C])[c]c([c][c][C])[c][c];165.0879:[C]([C])([C])[c][c]c(c([C]=O)[c][c])[O];175.0287:c1([C])[c][c]c([c]c1[O])c([C]=O)[c][O] 244.109944372 CNP0116552 C15H16O3 91.0543:[C7H4+2H]+H+;107.0014:[C6H4O2-H]+;109.0642:[C7H9O]+;109.1001:[C8H11+H]+H+;125.0116:[C6H4O3]+H+;135.1172:[C10H12+2H]+H+;165.0879:[C10H11O2+H]+H+;175.0287:[C10H8O3-H]+ UHFFFAOYSA GBYIRCXHWOBGHE 114.87775695961923 91.0543_463.8;107.0014_264.0;109.0642_142.7;109.1001_231.9;125.0116_178.4;135.1172_285.4;165.0879_160.6;175.0287_142.7 8 26 1063 1063_CNP0116552 0.0013360936301218232 0.7143884967051255 InChI=1S/C15H16O3/c1-8(2)10-6-13(17)12(7-16)15-11(10)4-9(3)5-14(15)18/h4-8,17-18H,1-3H3 1324.0;1784.0;2448.0;1572.0;1936.0;2448.0;2548.0;1772.0 2 91.0543:c1([C])[c][c][c][c][c]1;107.0014:[c]([C]=O)c([c])c([c])[O];109.0642:[C]([C])([C])[c][c]c([c])[O];109.1001:[C]([C])([C])[c][c][c][c][C];125.0116:c([C]=O)([c][O])[c]c([c])[O];135.1172:[C]([C])([C])c([c])[c][c]c([C])[c];165.0879:[C]([C])([C])c1[c]c([c]c([c]1)[c][O])[O];175.0287:c1([C])[c][c]c(c([C]=O)[c][O])c([c]1)[O] 244.109944372 CNP0315802 C15H16O3 91.0543:[C7H4+2H]+H+;107.0014:[C6H3O2]+;109.0642:[C7H9O]+;109.1001:[C8H11+H]+H+;125.0116:[C6H4O3]+H+;135.1172:[C10H13+H]+H+;165.0879:[C10H10O2+2H]+H+;175.0287:[C10H8O3-H]+ UHFFFAOYSA RAHDJVQISCYINY 114.5923038261206 91.0543_463.8;107.0014_264.0;109.0642_142.7;109.1001_231.9;125.0116_178.4;135.1172_285.4;165.0879_160.6;175.0287_142.7 8 26 1063 1063_CNP0315802 0.0013347643610242988 0.7106190972362513 InChI=1S/C15H16O3/c16-12-7-4-8-13(17)15(12)14(18)10-9-11-5-2-1-3-6-11/h1-3,5-6,16H,4,7-10H2 2020.0;348.0;1044.0;2120.0;1672.0;1044.0;1920.0 2 91.0543:[c]1[c][c][c]c([c]1)[C];96.995:C(=[C][O])([C]=O)[C]=O;107.0014:[C]([C][c])C([C]=[C][O])=O;109.0642:[c]([c])c([c])[C][C][C]=O;125.0116:[C]([C])C(C(=[C][O])[C]=O)=O;165.0879:[C]([C][C])C(=[C]C([C][C][c][c])=O)[O];175.0287:[c]([c])c([c])[C][C]C(C(=[C][O])[C]=O)=O 244.109944372 CNP0320520 C15H16O3 91.0543:[C7H7]+;96.995:[C4HO3]+;107.0014:[C6H5O2-2H]+;109.0642:[C7H7O+H]+H+;125.0116:[C6H5O3]+;165.0879:[C10H12O2]+H+;175.0287:[C10H8O3-H]+ UHFFFAOYSA XWEVHMSPHBTKNY 113.987668993433 91.0543_463.8;96.995_221.2;107.0014_264.0;109.0642_142.7;125.0116_178.4;165.0879_160.6;175.0287_142.7 7 26 1063 1063_CNP0320520 0.001327068570322775 0.7106190972362513 InChI=1S/C15H16O3/c16-12-7-4-8-13(17)15(12)14(18)10-9-11-5-2-1-3-6-11/h1-3,5-6,15H,4,7-10H2 2020.0;348.0;1044.0;2120.0;1672.0;1044.0;1920.0 2 91.0543:[c]1[c][c][c]c([c]1)[C];96.995:[C]([C]=O)([C]=O)[C]=O;107.0014:[C]([C][c])C([C][C]=O)=O;109.0642:[c]([c])c([c])[C][C][C]=O;125.0116:[C]([C])C([C]([C]=O)[C]=O)=O;165.0879:[C][C][C]C([C]C([C][C][c][c])=O)=O;175.0287:[c]([c])c([c])[C][C]C([C]([C]=O)[C]=O)=O 244.109944372 CNP0347505 C15H16O3 91.0543:[C7H7]+;96.995:[C4HO3]+;107.0014:[C6H5O2-2H]+;109.0642:[C7H7O+H]+H+;125.0116:[C6H5O3]+;165.0879:[C10H12O2]+H+;175.0287:[C10H8O3-H]+ UHFFFAOYSA ZUQGGYYTTZREMA 113.987668993433 91.0543_463.8;96.995_221.2;107.0014_264.0;109.0642_142.7;125.0116_178.4;165.0879_160.6;175.0287_142.7 7 26 1063 1063_CNP0347505 0.00131912268247605 0.7099971519823808 InChI=1S/C15H16O3/c1-6-8-4-11(8)14(3)9(6)5-10-7(2)12(16)17-15(10)13(14)18-15/h8-9,11,13H,1,4-5H2,2-3H3 1044.0;1516.0;1404.0;1508.0;696.0;1504.0;1504.0 2 91.0543:C1(=[C])[C]2[C][C]2[C][C]1;107.0014:C([C])(=[C][C]1[C]O1)[C]=O;109.0642:[C]1[C][C]1[C]([C])[C]2[C]O2;109.1001:[C]12[C][C]1[C]([C])[C]([C])[C]2;125.0116:C1([C])=[C]C2([C]O2)OC1=O;135.1172:C1(=[C])[C][C]([C])C([C])([C]1[C])[C];165.0879:C1(=[C])[C][C]([C])C([C])([C]1)[C]2[C]([O])O2 244.109944372 CNP0263043 C15H16O3 91.0543:[C7H7]+;107.0014:[C6H4O2-H]+;109.0642:[C7H8O]+H+;109.1001:[C8H10+2H]+H+;125.0116:[C6H4O3]+H+;135.1172:[C10H13+H]+H+;165.0879:[C10H11O2+H]+H+ UHFFFAOYSA ZKAVFYQAEVFXTE 113.8879051536967 91.0543_463.8;107.0014_264.0;109.0642_142.7;109.1001_231.9;125.0116_178.4;135.1172_285.4;165.0879_160.6 7 26 1063 1063_CNP0263043 0.0013208732740753225 0.7079559799477998 InChI=1S/C15H16O3/c1-8-4-5-11-9(2)7-15(17)13(12(11)6-8)10(3)14(16)18-15/h4-7,10,13,17H,1-3H3 1672.0;1768.0;696.0;1244.0;1520.0;1504.0;1920.0;2032.0 2 87.0437:[C]([C])=[C][C]([O])[O];91.0543:[c]1[c]c([C])[c][c][c]1;96.995:[C]1[C]C(=O)O[C]1[O];107.0014:[C]1([C])[C][C]([C])OC1=O;109.0642:[C]([C])=[C][C]([C][C][C])[O];125.0116:C([C])(=[C][C]([O])O[C]=O)[c];165.0879:C1([C])=[C]C([C]([C][C])[c]c1[c])([O])[O];175.0287:[C]1=[C]C2([C]([C]([C])C(=O)O2)[c]c1[c])[O] 244.109944372 CNP0324687 C15H16O3 87.0437:[C4H5O2+H]+H+;91.0543:[C7H6]+H+;96.995:[C4H3O3-2H]+;107.0014:[C6H5O2-2H]+;109.0642:[C7H10O-H]+;125.0116:[C6H5O3]+;165.0879:[C10H11O2+H]+H+;175.0287:[C10H8O3-H]+ UHFFFAOYSA MBTLCIPIGUKEFI 113.5604886190984 87.0437_271.2;91.0543_463.8;96.995_221.2;107.0014_264.0;109.0642_142.7;125.0116_178.4;165.0879_160.6;175.0287_142.7 8 26 1063 1063_CNP0324687 0.0013113564516488336 0.7067937966876597 InChI=1S/C15H16O3/c1-8(2)10-6-4-9-5-7-11(17-3)13-12(9)14(10)18-15(13)16/h5,7,10,14H,1,4,6H2,2-3H3 796.0;2032.0;1572.0;2032.0;1920.0;2032.0;1604.0 2 107.0014:c([c])(c([c])[C]=O)O[C];109.0642:[C][C][c][c][c][c]O[C];109.1001:[C]([C])[C](C(=[C])[C])[C][c];125.0116:c([c])([c]C(=O)O[C])O[C];135.1172:[C]([C][c][c][c])[C](C(=[C])[C])[C];165.0879:[C][C]c1[c][c]c([c]c1[C][O])O[C];175.0287:[c]1[c]c([C])c2c(c1O[C])C(=O)O[C]2 244.109944372 CNP0195592 C15H16O3 107.0014:[C6H4O2-H]+;109.0642:[C7H9O]+;109.1001:[C8H11+H]+H+;125.0116:[C6H5O3]+;135.1172:[C10H13+H]+H+;165.0879:[C10H10O2+2H]+H+;175.0287:[C10H8O3-H]+ UHFFFAOYSA ZWXLATVUKXJMGZ 113.37406728412194 107.0014_264.0;109.0642_142.7;109.1001_231.9;125.0116_178.4;135.1172_285.4;165.0879_160.6;175.0287_142.7 7 26 1063 1063_CNP0195592 0.001345081990372404 0.6931248134016716 InChI=1S/C15H16O3/c1-7-4-12(16)14-8(2)5-13-11(6-10(7)14)9(3)15(17)18-13/h4,10-11,13H,3,5-6H2,1-2H3 1592.0;1592.0;1492.0;1060.0;1592.0;1604.0;1308.0 2 87.0437:[C]([C])([C])O[C]=O;91.0543:C([C])(=[C])[C][C]=[C][C];109.0642:C1([C])=[C]C([C][C]1[C])=O;109.1001:C([C])(=[C])[C]([C])[C]=[C][C];135.1172:C=1([C])[C][C][C]([C][C][C]1)[C]=[C];165.0879:[C]([C])[C][C][C]1C(=[C])C(=O)O[C]1[C];175.0287:C([C])([C][C]1[C]C(=[C])C(=O)O1)=[C][C]=O 244.109944372 CNP0230724 C15H16O3 87.0437:[C4H4O2+2H]+H+;91.0543:[C7H8-H]+;109.0642:[C7H7O+H]+H+;109.1001:[C8H10+2H]+H+;135.1172:[C10H12+2H]+H+;165.0879:[C10H12O2]+H+;175.0287:[C10H9O3-2H]+ UHFFFAOYSA QRVNJKUZIQULFW 111.18147838756715 87.0437_271.2;91.0543_463.8;109.0642_142.7;109.1001_231.9;135.1172_285.4;165.0879_160.6;175.0287_142.7 7 26 1063 1063_CNP0230724 0.001383974594321057 0.6906220508379417 InChI=1S/C15H16O3/c1-7-4-5-10-9(3)15(17)18-14(10)13-8(2)6-11(16)12(7)13/h4-6,9-10,13-14H,1-3H3 1408.0;1756.0;1244.0;1416.0;1768.0;1604.0;1308.0 2 87.0437:[C]([C])C(=O)O[C];107.0014:[C](=[C])[C]1[C]C(=O)O[C]1;109.0642:[C](=[C])[C]([C]([C])[C]=O)[C];109.1001:[C](=[C][C][C])[C]([C][C])[C];135.1172:[C]1=[C]C([C])=[C][C][C][C]1[C][C];165.0879:[C](=[C])[C]1[C]([C])C(=O)O[C]1[C][C][C];175.0287:[C]1=[C]C([C][C]1[C]2[C][C]([C])C(=O)O2)=O 244.109944372 CNP0262498 C15H16O3 87.0437:[C4H5O2+H]+H+;107.0014:[C6H5O2-2H]+;109.0642:[C7H8O]+H+;109.1001:[C8H11+H]+H+;135.1172:[C10H12+2H]+H+;165.0879:[C10H12O2]+H+;175.0287:[C10H8O3-H]+ UHFFFAOYSA ZCQUVYYTTJUIOH 110.7800198962416 87.0437_271.2;107.0014_264.0;109.0642_142.7;109.1001_231.9;135.1172_285.4;165.0879_160.6;175.0287_142.7 7 26 1063 1063_CNP0262498 0.0013580527453426695 0.6848234697623198 InChI=1S/C15H16O3/c1-8(2)11-4-3-9-7-18-13-6-10(15(16)17)5-12(11)14(9)13/h5-8,11H,3-4H2,1-2H3,(H,16,17) 696.0;2415.0;2184.0;2184.0;2184.0;2284.0;1920.0 2 96.995:[c]([c][c]o)C(=O)[O];107.0014:c([c][c][c])([c])C(=O)[O];109.1001:[C]([C])[C]([C]([C])[C])[c][c];125.0116:c([c])([c][c]o[c])C(=O)[O];135.1172:[C]([C])([C])[C]([C])c([c])[c][c][C];165.0879:[C]([C])([C])[C]([C])[c][c]c([c])C(=O)[O];175.0287:c1([C])[c]oc2[c]c([c][c]c12)C(=O)[O] 244.109944372 CNP0071425 C15H16O3 96.995:[C4H2O3-H]+;107.0014:[C6H3O2]+;109.1001:[C8H13]+;125.0116:[C6H4O3]+H+;135.1172:[C10H13+H]+H+;165.0879:[C10H13O2]+;175.0287:[C10H6O3]+H+ UHFFFAOYSA FHHBRHPDGKEYIF 109.84989186724516 96.995_221.2;107.0014_264.0;109.1001_231.9;125.0116_178.4;135.1172_285.4;165.0879_160.6;175.0287_142.7 7 26 1063 1063_CNP0071425 0.001330947176800277 0.6821669668548714 InChI=1S/C15H16O3/c1-10(2)4-5-11-9-14-12(8-13(11)17-3)6-7-15(16)18-14/h4,6-9H,5H2,1-3H3 348.0;1684.0;1224.0;1572.0;2396.0;2196.0 2 91.0543:[C]([C]=C([C])[C])[c][c];107.0014:[c]1[c][c]c([c])oc1=O;109.0642:[C]([C]=[C][C])[c][c]O[C];109.1001:[C]([C]=C([C])[C])[c][c][c];165.0879:[C]([C]=C([C])[C])c([c][c]o)[c]O[C];175.0287:[c]1[c]c2[c]c([c][c]c2oc1=O)O[C] 244.109944372 CNP0131422 C15H16O3 91.0543:[C7H8-H]+;107.0014:[C6H3O2]+;109.0642:[C7H9O]+;109.1001:[C8H10+2H]+H+;165.0879:[C10H13O2]+;175.0287:[C10H7O3]+ UHFFFAOYSA ZKJNIYKTYJLNRF 109.42377248025991 91.0543_463.8;107.0014_264.0;109.0642_142.7;109.1001_231.9;165.0879_160.6;175.0287_142.7 6 26 1063 1063_CNP0131422 0.0012871235727305564 0.681316764237727 InChI=1S/C15H16O3/c1-8-10-6-11-9(2)12(16)4-5-15(11,3)7-13(10)18-14(8)17/h4-5,11,13H,2,6-7H2,1,3H3 1856.0;1492.0;1244.0;1404.0;1639.0;696.0 2 91.0543:[C]([C])=[C][C][C][C]=[C];107.0014:C1([C])=[C]C(=O)O[C]1[C];109.0642:[C](=[C][C]=O)[C]([C])[C][C];135.1172:[C]1=[C][C]C(=[C])[C]([C])C1([C])[C];165.0879:C1([C])=C2[C][C][C]([C])[C][C]2OC1=O;175.0287:C1([C])=C([C][C]C(=[C])[C]=O)[C]OC1=O 244.109944372 CNP0227950 C15H16O3 91.0543:[C7H8-H]+;107.0014:[C6H5O2-2H]+;109.0642:[C7H8O]+H+;135.1172:[C10H12+2H]+H+;165.0879:[C10H12O2]+H+;175.0287:[C10H9O3-2H]+ UHFFFAOYSA VPYYTRFLULKROP 109.2873947571206 91.0543_463.8;107.0014_264.0;109.0642_142.7;135.1172_285.4;165.0879_160.6;175.0287_142.7 6 26 1063 1063_CNP0227950 0.0013631284476696614 0.6699460148323034 InChI=1S/C15H16O3/c1-11-8-14(18-9-11)15(16)12(2)4-3-5-13-6-7-17-10-13/h3,5-10,12H,4H2,1-2H3 1803.0;1903.0;1772.0;448.0;1903.0;448.0 2 87.0437:[C]([C])C([c]o)=O;91.0543:[C]([C]=[C][c][c])[C][C];109.0642:[C][C]=[C]c1[c][c]o[c]1;109.1001:[C]([C]=[C]c([c])[c])[C][C];165.0879:[C]([C]=[C]c1[c][c]o[c]1)[C]([C])[C]=O;175.0287:[C]([C]=[C]c1[c][c]o[c]1)[C]C([c]o)=O 244.109944372 CNP0245688 C15H16O3 87.0437:[C4H4O2+2H]+H+;91.0543:[C7H9-2H]+;109.0642:[C7H7O+H]+H+;109.1001:[C8H10+2H]+H+;165.0879:[C10H11O2+H]+H+;175.0287:[C10H8O3-H]+ UHFFFAOYSA NRWXWRZNEGCBQV 107.46345669455852 87.0437_271.2;91.0543_463.8;109.0642_142.7;109.1001_231.9;165.0879_160.6;175.0287_142.7 6 26 1063 1063_CNP0245688 0.0012664173194349606 0.6663247297232964 InChI=1S/C15H16O3/c1-8-3-5-12-10(7-16)4-6-11-9(2)15(17)18-14(11)13(8)12/h3,7,11,13-14H,2,4-6H2,1H3 1408.0;1044.0;1592.0;1308.0;1639.0;1144.0 2 91.0543:[C]1[C]=C([C])[C]C1=[C];107.0014:C1(=[C])[C][C]([C])OC1=O;109.0642:[C]([C])[C]=C([C][C])[C]=O;135.1172:[C]1[C]=C([C])[C]C1=C([C][C])[C];165.0879:C([C])(=[C])[C][C]1[C]([C])C(=[C])C(=O)O1;175.0287:[C]1[C]C([C]=O)=[C][C][C]2[C]1[C]C(=O)O2 244.109944372 CNP0158567 C15H16O3 91.0543:[C7H7]+;107.0014:[C6H5O2-2H]+;109.0642:[C7H8O]+H+;135.1172:[C10H12+2H]+H+;165.0879:[C10H11O2+H]+H+;175.0287:[C10H8O3-H]+ UHFFFAOYSA CDWIZINAAVFHAS 106.88258031515676 91.0543_463.8;107.0014_264.0;109.0642_142.7;135.1172_285.4;165.0879_160.6;175.0287_142.7 6 26 1063 1063_CNP0158567 0.0013619028413788046 0.6608343820404817 InChI=1S/C15H16O3/c1-10(9-16)5-4-6-11(2)13-8-14(17)12(3)7-15(13)18/h5-9H,4H2,1-3H3 1408.0;696.0;696.0;1191.0;1639.0;1060.0 2 91.0543:[C][C][C]=C([C])[C]=[C];107.0014:[C]1=[C]C([C]=[C]C1=O)=O;109.0642:[C]([C][C]=[C][C])=[C][C]=O;109.1001:[C]([C][C]=[C][C])=C([C])[C];135.1172:[C]([C][C]=C([C])[C]=[C])=C([C])[C];165.0879:[C]([C][C]=C([C])[C][C]=O)=C([C])[C]=O 244.109944372 CNP0395722 C15H16O3 91.0543:[C7H8-H]+;107.0014:[C6H2O2]+H+;109.0642:[C7H8O]+H+;109.1001:[C8H11+H]+H+;135.1172:[C10H12+2H]+H+;165.0879:[C10H11O2+H]+H+ UHFFFAOYSA TUGXTSKUBLGSJF 106.00189481604544 91.0543_463.8;107.0014_264.0;109.0642_142.7;109.1001_231.9;135.1172_285.4;165.0879_160.6 6 26 1063 1063_CNP0395722 0.0012500272752511946 0.6599946990565363 InChI=1S/C15H16O3/c1-10-14(17)8-11(9-15(10)18)6-7-12-4-2-3-5-13(12)16/h2-5,8-9,16-18H,6-7H2,1H3 1772.0;1324.0;808.0;796.0;448.0;1324.0 2 87.0437:c([C])([c][O])[c][O];91.0543:[c]1[c][c]c([C])[c][c]1;107.0014:[c]1[c]c([c]c([c]1)[O])[O];109.0642:[c]1[c][c]c([C])c([c]1)[O];165.0879:[C]([C]c1[c]c(c([C])c([c]1)[O])[O])[c];175.0287:[C]([C]c1[c]c([c]c([c]1)[O])[O])[c][c][O] 244.109944372 CNP0255189 C15H16O3 87.0437:[C4H5O2+H]+H+;91.0543:[C7H5+H]+H+;107.0014:[C6H4O2-H]+;109.0642:[C7H7O+H]+H+;165.0879:[C10H11O2+H]+H+;175.0287:[C10H9O3-2H]+ UHFFFAOYSA CDXBTBHBQAGTSP 105.8672045067002 87.0437_271.2;91.0543_463.8;107.0014_264.0;109.0642_142.7;165.0879_160.6;175.0287_142.7 6 26 1063 1063_CNP0255189 0.00127536555875175 0.6588133940805767 InChI=1S/C15H16O3/c1-18-14-9-11(8-13(16)10-14)6-7-12-4-2-3-5-15(12)17/h2-5,8-10,16-17H,6-7H2,1H3 1784.0;1324.0;808.0;808.0;448.0;1324.0 2 87.0437:[c]([c][c]O[C])[O];91.0543:[c]1[c][c]c([C])[c][c]1;107.0014:[c]1[c]c([c]c([c]1)[O])[O];109.0642:[c]1[c][c]c([C])c([c]1)[O];165.0879:[C]([C]c1[c]c([c]c([c]1)O[C])[O])[c];175.0287:[C]([C]c1[c]c([c]c([c]1)[O])[O])[c][c][O] 244.109944372 CNP0310810 C15H16O3 87.0437:[C4H5O2+H]+H+;91.0543:[C7H5+H]+H+;107.0014:[C6H4O2-H]+;109.0642:[C7H7O+H]+H+;165.0879:[C10H11O2+H]+H+;175.0287:[C10H9O3-2H]+ UHFFFAOYSA IUMFLNFLJUUODE 105.6777159310291 87.0437_271.2;91.0543_463.8;107.0014_264.0;109.0642_142.7;165.0879_160.6;175.0287_142.7 6 26 1063 1063_CNP0310810 0.001290669562220678 0.6561878762196927 InChI=1S/C15H16O3/c1-10(2)4-3-5-13(17)15-9-11-8-12(16)6-7-14(11)18-15/h4,6-9,16H,3,5H2,1-2H3 348.0;1903.0;1455.0;1703.0;2198.0;1836.0 2 87.0437:[C]([C])C([c]o)=O;107.0014:[c]1[c]c([c][c]c1o)[O];109.0642:[C]([C][C]C([c])=O)=[C][C];109.1001:[C]([C][C][C][c])=C([C])[C];165.0879:[C]([C][C]C(c([c])o[c])=O)=C([C])[C];175.0287:[c]1[c]c([c]c2[c]c(C([C])=O)oc12)[O] 244.109944372 CNP0333421 C15H16O3 87.0437:[C4H4O2+2H]+H+;107.0014:[C6H4O2-H]+;109.0642:[C7H8O]+H+;109.1001:[C8H11+H]+H+;165.0879:[C10H12O2]+H+;175.0287:[C10H7O3]+ UHFFFAOYSA LQWRIKCEOOIFSI 105.25656673587416 87.0437_271.2;107.0014_264.0;109.0642_142.7;109.1001_231.9;165.0879_160.6;175.0287_142.7 6 26 1063 1063_CNP0333421 0.0012670771333606074 0.6557301076959798 InChI=1S/C15H16O3/c1-7-4-5-10-9(3)15(17)18-14(10)13-8(2)6-11(16)12(7)13/h6,10,12-14H,1,3-5H2,2H3 1044.0;1592.0;1308.0;1604.0;1604.0;1308.0 2 107.0014:C1(=[C])[C][C]([C])OC1=O;109.0642:[C][C]C(=[C])[C]C([C])=O;109.1001:[C]([C][C]=[C])[C]([C]=[C])[C];135.1172:[C]1[C]C(=[C])[C][C][C][C]1[C]=[C];165.0879:[C]([C])[C]1C(=[C])C(=O)O[C]1[C][C][C];175.0287:[C]1=[C]C([C][C]1[C]2[C]C(=[C])C(=O)O2)=O 244.109944372 CNP0279808 C15H16O3 107.0014:[C6H5O2-2H]+;109.0642:[C7H8O]+H+;109.1001:[C8H10+2H]+H+;135.1172:[C10H12+2H]+H+;165.0879:[C10H12O2]+H+;175.0287:[C10H7O3]+ UHFFFAOYSA LNUVDNOMSJMTDJ 105.18313785229992 107.0014_264.0;109.0642_142.7;109.1001_231.9;135.1172_285.4;165.0879_160.6;175.0287_142.7 6 26 1063 1063_CNP0279808 0.0013481550378721696 0.6545229643684035 InChI=1S/C15H16O3/c1-7-4-12(16)14-8(2)5-13-11(6-10(7)14)9(3)15(17)18-13/h4,6,9,11,13H,5H2,1-3H3 2020.0;1592.0;1656.0;1680.0;1932.0;1604.0;1308.0 2 87.0437:[C]([C])([C])O[C]=O;91.0543:C([C])(=[C])[C][C]=[C][C];109.0642:[C]([C])([C]([C])[C][C])[C]=O;109.1001:[C]([C])[C][C][C]([C])[C][C];135.1172:C=1([C])[C][C][C]([C]=[C][C]1)[C][C];165.0879:[C]([C])[C]=[C][C]1[C]([C])C(=O)O[C]1[C];175.0287:[C]1([C])[C]([C]=[C][C]C([C])=O)[C]OC1=O 244.109944372 CNP0210858 C15H16O3 87.0437:[C4H4O2+2H]+H+;91.0543:[C7H7]+;109.0642:[C7H9O]+;109.1001:[C8H12]+H+;135.1172:[C10H12+2H]+H+;165.0879:[C10H12O2]+H+;175.0287:[C10H8O3-H]+ UHFFFAOYSA FRBORWNVTCITAQ 104.98950464628764 87.0437_271.2;91.0543_463.8;109.0642_142.7;109.1001_231.9;135.1172_285.4;165.0879_160.6;175.0287_142.7 7 26 1063 1063_CNP0210858 0.001317280805212362 0.6453546192850785 InChI=1S/C15H16O3/c1-7-4-5-10-9(3)15(17)18-14(10)13-8(2)6-11(16)12(7)13/h6,13-14H,4-5H2,1-3H3 1308.0;1244.0;1308.0;1768.0;1604.0;1308.0 2 107.0014:[C]([C])C1=[C]C(=O)O[C]1;109.0642:[C][C]C([C])=[C]C([C])=O;109.1001:[C]([C][C][C])C(=[C][C])[C];135.1172:[C]1[C]C([C])=[C][C][C]C1=[C][C];165.0879:[C]([C])C1=C([C])C(=O)O[C]1[C][C][C];175.0287:[C]1=[C]C([C][C]1[C]2[C]=C([C])C(=O)O2)=O 244.109944372 CNP0325203 C15H16O3 107.0014:[C6H5O2-2H]+;109.0642:[C7H8O]+H+;109.1001:[C8H11+H]+H+;135.1172:[C10H12+2H]+H+;165.0879:[C10H12O2]+H+;175.0287:[C10H6O3]+H+ UHFFFAOYSA XWPUMNNQRVKEPX 103.51884576779682 107.0014_264.0;109.0642_142.7;109.1001_231.9;135.1172_285.4;165.0879_160.6;175.0287_142.7 6 26 1063 1063_CNP0325203 0.0013289825942703506 0.6445453941763585 InChI=1S/C15H16O3/c1-7-4-5-10-8(2)6-11(16)13-9(3)15(17)18-14(13)12(7)10/h4-5,11,13-14,16H,3,6H2,1-2H3 1408.0;1144.0;1156.0;1656.0;796.0;1404.0 2 91.0543:[C]1=[C][C]=[C]C1=[C][C];107.0014:C1(=[C])[C]([C])[C]OC1=O;109.0642:C([C])([C][C]([C])[O])=[C][C];125.0116:C1(=[C])[C]([C][O])[C]OC1=O;165.0879:[C]([C])=C1[C]=C([C])[C][C]([C][C]1[O])[O];175.0287:[C]=1[C][C]([C]2C(=[C])C(=O)O[C]2[C][C]1)[O] 244.109944372 CNP0181955 C15H16O3 91.0543:[C7H5+H]+H+;107.0014:[C6H4O2-H]+;109.0642:[C7H9O]+;125.0116:[C6H6O3-H]+;165.0879:[C10H12O2]+H+;175.0287:[C10H8O3-H]+ UHFFFAOYSA GAUDROBKOKWPEH 103.38904108876032 91.0543_463.8;107.0014_264.0;109.0642_142.7;125.0116_178.4;165.0879_160.6;175.0287_142.7 6 26 1063 1063_CNP0181955 0.0012999076297440632 0.6436992449766026 InChI=1S/C15H16O3/c1-10(2)8-14(16)9-11(3)12-4-6-13(7-5-12)15(17)18/h4-9H,1-3H3,(H,17,18) 696.0;1572.0;1672.0;696.0;1191.0;2167.0 2 91.0543:[c][c]c([c])C([C])=[C];107.0014:[c]([c][c])c([c])C([O])=O;109.0642:[C]([C])=[C]C([C]=[C][C])=O;109.1001:C([C])([C])=[C][C][C]=[C][C];135.1172:C([C])([C])=[C][C][C]=C([C])[c][c];175.0287:[c]1[c]c([c][c]c1C([O])=O)[C]=[C][C]=O 244.109944372 CNP0155068 C15H16O3 91.0543:[C7H7]+;107.0014:[C6H4O2-H]+;109.0642:[C7H8O]+H+;109.1001:[C8H11+H]+H+;135.1172:[C10H12+2H]+H+;175.0287:[C10H6O3]+H+ UHFFFAOYSA YDSABZMFSRCMEP 103.2533135586729 91.0543_463.8;107.0014_264.0;109.0642_142.7;109.1001_231.9;135.1172_285.4;175.0287_142.7 6 26 1063 1063_CNP0155068 0.0012639989914314904 0.6394137240753645 InChI=1S/C15H16O3/c1-10(2)6-7-17-12-4-5-13-11(3)8-15(16)18-14(13)9-12/h4-6,8-9H,7H2,1-3H3 360.0;1932.0;1068.0;1324.0;1584.0 2 91.0543:c([C])([c])c([c])[c][c];107.0014:[c]1[c]c([c]c([c]1)o)[O];109.0642:[C]([C]=C([C])[C])O[c][c];165.0879:[c][c]c([c][c]o)O[C][C]=C([C])[C];175.0287:[c]1[c]c([c]c2c1c([C])[c]c(=O)o2)[O] 244.109944372 CNP0273440 C15H16O3 91.0543:[C7H6]+H+;107.0014:[C6H3O2]+;109.0642:[C7H10O-H]+;165.0879:[C10H12O2]+H+;175.0287:[C10H7O3]+ UHFFFAOYSA BPVMLVDKAOJOIS 102.56588967736344 91.0543_463.8;107.0014_264.0;109.0642_142.7;165.0879_160.6;175.0287_142.7 5 26 1063 1063_CNP0273440 0.0012554585568416601 0.6391748051079834 InChI=1S/C15H16O3/c1-8-5-6-9(2)12-10(8)7-11(15(3,4)18)13(16)14(12)17/h5-7,18H,1-4H3 1672.0;1508.0;1144.0;1520.0;1920.0;1044.0;2020.0 2 87.0437:[C]([C][C]([C])[O])=O;91.0543:[c]1[c][c][c][c]c1[C];107.0014:C([C][C]([C])[C])([C]=O)=O;109.0642:[c]([C]=[C]C([C])([C])[O])[c];125.0116:C(=[C])(C([C]=O)=O)[C]([C])[O];165.0879:[c]([C])c([C]=[C]C([C])([C])[O])[c][C]=O;175.0287:c1([C]=C(C(C([c]1)=O)=O)C([C])([C])[O])[c] 244.109944372 CNP0311590 C15H16O3 87.0437:[C4H4O2+2H]+H+;91.0543:[C7H5+H]+H+;107.0014:[C6H5O2-2H]+;109.0642:[C7H8O]+H+;125.0116:[C6H5O3]+;165.0879:[C10H11O2+H]+H+;175.0287:[C10H8O3-H]+ UHFFFAOYSA TYIWPAAARMXKSH 102.52756560716044 87.0437_271.2;91.0543_463.8;107.0014_264.0;109.0642_142.7;125.0116_178.4;165.0879_160.6;175.0287_142.7 7 26 1063 1063_CNP0311590 0.0012664362846939211 0.6356013469735535 InChI=1S/C15H16O3/c1-7-4-5-10-9(3)15(17)18-14(10)13-8(2)6-11(16)12(7)13/h6,10,13-14H,3-5H2,1-2H3 1308.0;1592.0;1308.0;1768.0;1604.0;1308.0 2 107.0014:C1(=[C])[C][C]([C])OC1=O;109.0642:[C][C]C([C])=[C]C([C])=O;109.1001:[C]([C][C][C])[C]([C]=[C])[C];135.1172:[C]1[C]C([C])=[C][C][C][C]1[C]=[C];165.0879:[C]([C])[C]1C(=[C])C(=O)O[C]1[C][C][C];175.0287:[C]1=[C]C([C][C]1[C]2[C]C(=[C])C(=O)O2)=O 244.109944372 CNP0408686 C15H16O3 107.0014:[C6H5O2-2H]+;109.0642:[C7H8O]+H+;109.1001:[C8H11+H]+H+;135.1172:[C10H12+2H]+H+;165.0879:[C10H12O2]+H+;175.0287:[C10H6O3]+H+ UHFFFAOYSA SKNVIAFTENCNGB 101.95436096831314 107.0014_264.0;109.0642_142.7;109.1001_231.9;135.1172_285.4;165.0879_160.6;175.0287_142.7 6 26 1063 1063_CNP0408686 0.0013349033360780529 0.6347499779203307 InChI=1S/C15H16O3/c1-10(2)4-7-12-13(17-3)8-5-11-6-9-14(16)18-15(11)12/h4-10H,1-3H3 348.0;1684.0;1224.0;1572.0;1672.0 2 91.0543:[C](=[C][C]([C])[C])[c][c];107.0014:[c]1[c]c([c])[c]oc1=O;109.0642:[C](=[C][C][C])[c][c]O[C];165.0879:[C](=[C][C]([C])[C])[c][c]oc([c][c])=O;175.0287:[c]1[c]c2[c][c]c(=O)oc2[c]c1O[C] 244.109944372 CNP0280304 C15H16O3 91.0543:[C7H8-H]+;107.0014:[C6H3O2]+;109.0642:[C7H9O]+;165.0879:[C10H11O2+H]+H+;175.0287:[C10H7O3]+ UHFFFAOYSA QQWKWTAYQQZAMH 101.81779614166066 91.0543_463.8;107.0014_264.0;109.0642_142.7;165.0879_160.6;175.0287_142.7 5 26 1063 1063_CNP0280304 0.001242357900614884 0.6340386523272811 InChI=1S/C15H16O3/c1-17-14-8-7-13(10-16)9-15(14)18-11-12-5-3-2-4-6-12/h2-9,16H,10-11H2,1H3 1784.0;1672.0;360.0;460.0;1784.0;2648.0 2 87.0437:[c]([c]O[C])O[C];91.0543:[c]1[c][c][c]c([c]1)[C];109.0642:[c]1[c][c][c]c([c]1)[C][O];125.0116:[c]([c]c([c]O[C])[O])[C][O];165.0879:[c]([c])c([c][c])[C]O[c]c([c])O[C];175.0287:[c]1[c]c([c]c(c1[O])O[C][c][c])[C][O] 244.109944372 CNP0290223 C15H16O3 87.0437:[C4H5O2+H]+H+;91.0543:[C7H7]+;109.0642:[C7H7O+H]+H+;125.0116:[C6H7O3-2H]+;165.0879:[C10H10O2+2H]+H+;175.0287:[C10H9O3-2H]+ UHFFFAOYSA USBKCBSYNCWKLB 101.7036951463983 87.0437_271.2;91.0543_463.8;109.0642_142.7;125.0116_178.4;165.0879_160.6;175.0287_142.7 6 26 1063 1063_CNP0290223 0.0012311483289282055 0.6321921872260352 InChI=1S/C15H16O3/c1-9(2)4-5-11-13-8-10(3)18-15(17)12(13)6-7-14(11)16/h4,6-8,16H,5H2,1-3H3 348.0;1684.0;1324.0;1324.0;1684.0 2 91.0543:[C]([C]=C([C])[C])[c][c];107.0014:c1([C])[c][c][c]c(=O)o1;109.0642:[C]([C]=C([C])[C])[c][c][O];135.1172:[C]([C]=C([C])[C])[c][c][c][c][C];175.0287:[c]1[c]c2c([c]c([C])oc2=O)[c]c1[O] 244.109944372 CNP0353623 C15H16O3 91.0543:[C7H8-H]+;107.0014:[C6H4O2-H]+;109.0642:[C7H10O-H]+;135.1172:[C10H13+H]+H+;175.0287:[C10H7O3]+ UHFFFAOYSA XQHROGLHTXIFIR 101.40751080011869 91.0543_463.8;107.0014_264.0;109.0642_142.7;135.1172_285.4;175.0287_142.7 5 26 1063 1063_CNP0353623 0.0012475408986924708 0.6275941554127898 InChI=1S/C15H16O3/c1-8-7-17-11-6-9-4-3-5-10-14(16)18-13(12(8)11)15(9,10)2/h5,7,9,13H,3-4,6H2,1-2H3 1492.0;1592.0;1404.0;1492.0;2051.0;696.0 2 107.0014:C1(=[C])C(=O)O[C][C]1[C];109.0642:[C][C][C]=C([C]=O)[C][C];109.1001:[C]([C])=[C][C]([C])[C]([C])[C];125.0116:c([C])([c]o)[c][C]O[C]=O;165.0879:[C]1[C][C]=C2C(=O)O[C]C2([C])[C]1[C];175.0287:[C]([C])=[C]C(=O)O[C]c1c([C])[c]o[c]1 244.109944372 CNP0323701 C15H16O3 107.0014:[C6H5O2-2H]+;109.0642:[C7H8O]+H+;109.1001:[C8H11+H]+H+;125.0116:[C6H5O3]+;165.0879:[C10H12O2]+H+;175.0287:[C10H8O3-H]+ UHFFFAOYSA KROCVIWNITXTIQ 100.66995824856482 107.0014_264.0;109.0642_142.7;109.1001_231.9;125.0116_178.4;165.0879_160.6;175.0287_142.7 6 26 1063 1063_CNP0323701 0.0012491208559529392 0.6201202819787115 InChI=1S/C15H16O3/c1-10-4-12(16)8-14(6-10)18-15-7-11(2)5-13(9-15)17-3/h4-9,16H,1-3H3 1672.0;1784.0;720.0;808.0;460.0;2648.0 2 87.0437:[c]([c][c][O])O[C];91.0543:c1([C])[c][c][c][c][c]1;107.0014:[c]1[c]c([c]c([c]1)[O])[O];109.0642:c1([C])[c]c([c][c][c]1)[O];165.0879:c([C])([c][c]O[C])[c][c]Oc([c])[c];175.0287:[c]1[c]c([c]c([c]1)O[c][c][c]O[C])[O] 244.109944372 CNP0125024 C15H16O3 87.0437:[C4H4O2+2H]+H+;91.0543:[C7H6]+H+;107.0014:[C6H4O2-H]+;109.0642:[C7H7O+H]+H+;165.0879:[C10H10O2+2H]+H+;175.0287:[C10H8O3-H]+ UHFFFAOYSA MCACKYTWGZKQCS 99.47110303285804 87.0437_271.2;91.0543_463.8;107.0014_264.0;109.0642_142.7;165.0879_160.6;175.0287_142.7 6 26 1063 1063_CNP0125024 0.0012178410243114568 0.6198360643344283 InChI=1S/C15H16O3/c1-9-3-2-4-12-10(6-16)5-13-11(7-17)8-18-15(13)14(9)12/h5-6,8-9,17H,2-4,7H2,1H3 696.0;2284.0;2020.0;1772.0;2167.0;2020.0 2 107.0014:c1([C][O])[c]oc([c]1)[c];109.0642:[C]([C])[c]c([C])[c][C]=O;109.1001:[C]1[C][C]c([c])[c][C]1[C];135.1172:[C]1[C][C]c(c([c])[C])[c][C]1[C];165.0879:[C]([C])([C])[c]c1c([c])c([C][O])[c]o1;175.0287:c1([c]c2c([C][O])[c]oc2[c][c]1)[C]=O 244.109944372 CNP0290506 C15H16O3 107.0014:[C6H4O2-H]+;109.0642:[C7H7O+H]+H+;109.1001:[C8H10+2H]+H+;135.1172:[C10H12+2H]+H+;165.0879:[C10H11O2+H]+H+;175.0287:[C10H6O3]+H+ UHFFFAOYSA NZMGDAUZVBYQMV 99.42551277658058 107.0014_264.0;109.0642_142.7;109.1001_231.9;135.1172_285.4;165.0879_160.6;175.0287_142.7 6 26 1063 1063_CNP0290506 0.0012842718398287784 0.6111148889868575 InChI=1S/C15H16O3/c1-15(2)8-7-11-12(16)9-5-3-4-6-10(9)13(17)14(11)18-15/h3-6,11,14H,7-8H2,1-2H3 708.0;1639.0;1920.0;2020.0;1504.0;1920.0 2 91.0543:[c]1[c][c][c]c([c]1)[C];107.0014:[c]([c])c([c][C]=O)[C]=O;109.0642:[c]([c])[c]C([C][C][C])=O;125.0116:[C][C][C]([C]=O)[C]([C]=O)[O];165.0879:[c]([c])[c]C([C]OC([C])([C])[C][C])=O;175.0287:[c]1[c][c]c2c([c]1)C([C]([C]C2=O)[O])=O 244.109944372 CNP0139736 C15H16O3 91.0543:[C7H4+2H]+H+;107.0014:[C6H2O2]+H+;109.0642:[C7H7O+H]+H+;125.0116:[C6H6O3-H]+;165.0879:[C10H13O2]+;175.0287:[C10H6O3]+H+ UHFFFAOYSA QVKVZFPTZFLMOU 98.02658267096018 91.0543_463.8;107.0014_264.0;109.0642_142.7;125.0116_178.4;165.0879_160.6;175.0287_142.7 6 26 1063 1063_CNP0139736 0.0012462780492547196 0.6092072244522614 InChI=1S/C15H16O3/c1-9-4-5-12(8-14(9)16)10(2)6-13-7-11(3)15(17)18-13/h4-8,10,16H,1-3H3 1672.0;808.0;2120.0;448.0;1772.0;2032.0 2 91.0543:[c]1[c]c([C])[c][c][c]1;107.0014:[C]([C])([C]=[C]O[C]=O)[c];109.0642:[c]1[c]c([C])c([c][c]1)[O];109.1001:[c]([c][c][C])c([c])[C][C];165.0879:[c]([C])c([c]c([c])[C]([C])[C]=[C][O])[O];175.0287:[C]([C]=C1[C]=C([C])C(=O)O1)[c][c][c][O] 244.109944372 CNP0364053 C15H16O3 91.0543:[C7H5+H]+H+;107.0014:[C6H5O2-2H]+;109.0642:[C7H7O+H]+H+;109.1001:[C8H10+2H]+H+;165.0879:[C10H11O2+H]+H+;175.0287:[C10H8O3-H]+ UHFFFAOYSA LYKZQZBBOGVEJA 97.72058155958312 91.0543_463.8;107.0014_264.0;109.0642_142.7;109.1001_231.9;165.0879_160.6;175.0287_142.7 6 26 1063 1063_CNP0364053 0.0012243516041936717 0.6030417841292465 InChI=1S/C15H16O3/c1-7-5-13-14(9(3)15(17)18-13)11-6-12(16)8(2)4-10(7)11/h4,6-7,13,16H,5H2,1-3H3 1656.0;1856.0;1256.0;2032.0;1504.0;2032.0;1672.0 2 87.0437:[C]([C])C(=O)O[C];91.0543:c1([C])[c][c][c][c][c]1;107.0014:C([C])(=[C][c][c])C(=O)[O];109.0642:[C]([C])[C][C]([C]=[C][C])[O];109.1001:[C]([C])([C][C])[c][c][c][C];165.0879:[C]([C])[C][C]1C(=C([C])C(=O)O1)[c][c];175.0287:c1([C])[c][c]c([c]c1[O])[C][C]O[C]=O 244.109944372 CNP0314626 C15H16O3 87.0437:[C4H4O2+2H]+H+;91.0543:[C7H4+2H]+H+;107.0014:[C6H4O2-H]+;109.0642:[C7H10O-H]+;109.1001:[C8H11+H]+H+;165.0879:[C10H11O2+H]+H+;175.0287:[C10H7O3]+ UHFFFAOYSA JNBSQRJGTJOEJS 96.73160705344914 87.0437_271.2;91.0543_463.8;107.0014_264.0;109.0642_142.7;109.1001_231.9;165.0879_160.6;175.0287_142.7 7 26 1063 1063_CNP0314626 0.0012344766907702786 0.6017017100681515 InChI=1S/C15H16O3/c1-7-5-13-14(9(3)15(17)18-13)11-4-8(2)12(16)6-10(7)11/h4,6-7,13,16H,5H2,1-3H3 1656.0;1856.0;1256.0;2032.0;1504.0;2120.0;1672.0 2 87.0437:[C]([C])C(=O)O[C];91.0543:c1([C])[c][c][c][c][c]1;107.0014:C([C])(=[C][c][c])C(=O)[O];109.0642:[C]([C])[C][C]([C]=[C][C])[O];109.1001:[C]([C])([C])[c][c][c][c][C];165.0879:[C]([C])([C][C]1[C]=C([C])C(=O)O1)[c][c];175.0287:c1([C])[c]c([c][c]c1[O])[C][C]O[C]=O 244.109944372 CNP0169262 C15H16O3 87.0437:[C4H4O2+2H]+H+;91.0543:[C7H4+2H]+H+;107.0014:[C6H4O2-H]+;109.0642:[C7H10O-H]+;109.1001:[C8H10+2H]+H+;165.0879:[C10H11O2+H]+H+;175.0287:[C10H7O3]+ UHFFFAOYSA CNHPRYNNWGQLLZ 96.51665094110028 87.0437_271.2;91.0543_463.8;107.0014_264.0;109.0642_142.7;109.1001_231.9;165.0879_160.6;175.0287_142.7 7 26 1063 1063_CNP0169262 0.0012346371290309962 0.5949628089163356 InChI=1S/C15H16O3/c1-8-4-5-11-7-15(18-14(17)10(11)3)9(2)6-12(16)13(8)15/h6,11H,3-5,7H2,1-2H3 1308.0;1592.0;1308.0;1920.0;1392.0;1308.0 2 107.0014:C1(=[C])[C][C][C]OC1=O;109.0642:[C][C]C([C])=[C]C([C])=O;109.1001:[C]([C][C][C])[C]([C])[C]=[C];125.0116:C([C])(=[C][C]=O)[C]O[C]=O;165.0879:[C]([C])[C]1[C][C]([C][C])OC(C1=[C])=O;175.0287:[C]1=[C]C([C]C21[C][C]C(=[C])C(=O)O2)=O 244.109944372 CNP0179755 C15H16O3 107.0014:[C6H5O2-2H]+;109.0642:[C7H8O]+H+;109.1001:[C8H12]+H+;125.0116:[C6H4O3]+H+;165.0879:[C10H12O2]+H+;175.0287:[C10H6O3]+H+ UHFFFAOYSA APCVEXBOZSBQLY 95.4356897948826 107.0014_264.0;109.0642_142.7;109.1001_231.9;125.0116_178.4;165.0879_160.6;175.0287_142.7 6 26 1063 1063_CNP0179755 0.0012729876353484914 0.5922150581957476 InChI=1S/C15H16O3/c1-8-10-6-11-9(2)12(16)4-5-15(11,3)7-13(10)18-14(8)17/h4-5,10-11,13H,1-2,6-7H2,3H3 1856.0;1492.0;1404.0;1639.0;696.0 2 91.0543:[C](=[C])[C][C][C][C]=[C];109.0642:[C](=[C][C]=O)[C]([C])[C][C];135.1172:[C]1=[C][C]C(=[C])[C]([C])C1([C])[C];165.0879:C1(=[C])[C]2[C][C][C]([C])[C][C]2OC1=O;175.0287:C1(=[C])[C]([C][C]C(=[C])[C]=O)[C]OC1=O 244.109944372 CNP0413219 C15H16O3 91.0543:[C7H8-H]+;109.0642:[C7H8O]+H+;135.1172:[C10H12+2H]+H+;165.0879:[C10H12O2]+H+;175.0287:[C10H9O3-2H]+ UHFFFAOYSA LXMUZMFQJGRVFW 94.99493369807492 91.0543_463.8;109.0642_142.7;135.1172_285.4;165.0879_160.6;175.0287_142.7 5 26 1063 1063_CNP0413219 0.0013049320665896016 0.5893629368760773 InChI=1S/C15H16O3/c1-11(16)15(12-7-3-2-4-8-12)18-14-10-6-5-9-13(14)17/h2-11,15-17H,1H3 1772.0;1572.0;708.0;908.0;2648.0;1324.0 2 87.0437:[C]([C])([C]O[c])[O];91.0543:[c]1[c][c][c]c([c]1)[C];109.0642:[c]1[c][c][c]c([c]1)[C][O];125.0116:[C]([C])([C]([c])O[c][c][O])[O];165.0879:[c]1[c][c][c]c([c]1)[C]([C]([C])[O])O[c];175.0287:[c]1[c][c][c]c([c]1)[C]([C][O])O[c][c][O] 244.109944372 CNP0000092 C15H16O3 87.0437:[C4H6O2]+H+;91.0543:[C7H6]+H+;109.0642:[C7H6O+2H]+H+;125.0116:[C6H7O3-2H]+;165.0879:[C10H11O2+H]+H+;175.0287:[C10H9O3-2H]+ UHFFFAOYSA RNGCFDHRKNSIIK 94.53743591595774 87.0437_271.2;91.0543_463.8;109.0642_142.7;125.0116_178.4;165.0879_160.6;175.0287_142.7 6 26 1063 1063_CNP0000092 0.001210560355452776 0.5891389733881565 InChI=1S/C15H16O3/c1-8-6-5-7-10-11(8)13-12(14(16)18-10)15(3,4)9(2)17-13/h5-7,9H,1-4H3 708.0;708.0;1920.0;796.0;2032.0 2 91.0543:[c]1[c][c][c][c]c1[C];107.0014:[c][c][c]c([c])oc=O;109.0642:[C]1([C])C([C])([C])[c][c]O1;165.0879:[C]1([C])C([C])([C])[c]c([c]c([c])o)O1;175.0287:[c]1[c][c]c2c(c1[C])c([c]c(=O)o2)[O] 244.109944372 CNP0238243 C15H16O3 91.0543:[C7H6]+H+;107.0014:[C6H3O2]+;109.0642:[C7H10O-H]+;165.0879:[C10H11O2+H]+H+;175.0287:[C10H6O3]+H+ UHFFFAOYSA KMPYSZADDJCSEJ 94.5015107965414 91.0543_463.8;107.0014_264.0;109.0642_142.7;165.0879_160.6;175.0287_142.7 5 26 1063 1063_CNP0238243 0.0012174291121649352 0.5891389733881565 InChI=1S/C15H16O3/c1-9-5-4-6-11-12(9)13-10(14(16)17-11)7-8-15(2,3)18-13/h4-6H,7-8H2,1-3H3 708.0;708.0;1920.0;796.0;2032.0 2 91.0543:[c]1[c][c][c][c]c1[C];107.0014:[c][c][c]c([c])oc=O;109.0642:[C]1[C][c][c]OC1([C])[C];165.0879:[C]1[C][c]c([c]c([c])o)OC1([C])[C];175.0287:[c]1[c][c]c2c(c1[C])c([c]c(=O)o2)[O] 244.109944372 CNP0252483 C15H16O3 91.0543:[C7H6]+H+;107.0014:[C6H3O2]+;109.0642:[C7H10O-H]+;165.0879:[C10H11O2+H]+H+;175.0287:[C10H6O3]+H+ UHFFFAOYSA IWRBSPVHSCTEFR 94.5015107965414 91.0543_463.8;107.0014_264.0;109.0642_142.7;165.0879_160.6;175.0287_142.7 5 26 1063 1063_CNP0252483 0.0012213330289066082 0.5857265820524992 InChI=1S/C15H16O3/c1-7-4-12(17)13-8(2)6-18-15(13)14-9(3)11(16)5-10(7)14/h6-7,10H,4-5H2,1-3H3 1656.0;796.0;1144.0;1392.0;696.0 2 107.0014:c1([C])[c]o[c]c1[C]=O;109.0642:C=1([C])C([C][C]([C])[C]1)=O;109.1001:[C]([C])([C])[C]([C])[C]=[C][C];165.0879:[C]([C])([C][C]=O)[C]1[C]C(C([C])=[C]1)=O;175.0287:[c]([C])c([C]=O)c([C]=C([C])[C]=O)o[c] 244.109944372 CNP0266325 C15H16O3 107.0014:[C6H4O2-H]+;109.0642:[C7H7O+H]+H+;109.1001:[C8H12]+H+;165.0879:[C10H12O2]+H+;175.0287:[C10H7O3]+ UHFFFAOYSA CLAPLFAABVVYOH 93.95414226175568 107.0014_264.0;109.0642_142.7;109.1001_231.9;165.0879_160.6;175.0287_142.7 5 26 1063 1063_CNP0266325 0.0012084847460093326 0.5811194804679728 InChI=1S/C15H16O3/c1-7-4-14-12(9(3)15(17)18-14)5-11-8(2)13(16)6-10(7)11/h10-12,14H,1-6H2 1592.0;1492.0;696.0;1592.0;1604.0;1144.0 2 87.0437:[C]([C])([C])O[C]=O;91.0543:[C](=[C])[C]([C])[C][C]=[C];109.0642:C1(=[C])[C]([C])[C][C]C1=O;109.1001:[C](=[C])[C]([C])[C]([C])[C]=[C];135.1172:C1(=[C])[C][C][C]([C][C][C]1)[C]=[C];165.0879:C(=[C])([C][C]1[C]([C])C(=[C])C(=O)O1)[C] 244.109944372 CNP0412941 C15H16O3 87.0437:[C4H4O2+2H]+H+;91.0543:[C7H8-H]+;109.0642:[C7H8O]+H+;109.1001:[C8H10+2H]+H+;135.1172:[C10H12+2H]+H+;165.0879:[C10H11O2+H]+H+ UHFFFAOYSA AMUMWJJQRHRDOL 93.21513486316684 87.0437_271.2;91.0543_463.8;109.0642_142.7;109.1001_231.9;135.1172_285.4;165.0879_160.6 6 26 1063 1063_CNP0412941 0.0013100360031848334 0.5748083805398836 InChI=1S/C15H16O3/c1-9-8-17-5-4-15(3)7-13-11(6-12(9)15)10(2)14(16)18-13/h4-5,7-8,12H,6H2,1-3H3 1868.0;796.0;1144.0;1616.0;1780.0;1768.0 2 91.0543:C([C])(=[C])[C][C]([C])[C];107.0014:C1([C])=[C]C(=[C])OC1=O;109.0642:[C]1=[C][C]([C])[C][C]=[C]O1;109.1001:[C]=[C][C]([C])[C]C([C])=[C];135.1172:[C]=[C]C([C])([C])[C]([C])C([C])=[C];165.0879:C([C])(=[C]O[C])[C]C([C])([C])[C]=[C][O] 244.109944372 CNP0166108 C15H16O3 91.0543:[C7H9-2H]+;107.0014:[C6H4O2-H]+;109.0642:[C7H7O+H]+H+;109.1001:[C8H10+2H]+H+;135.1172:[C10H13+H]+H+;165.0879:[C10H11O2+H]+H+ UHFFFAOYSA ASHFJTARVFWHHX 92.20279566149698 91.0543_463.8;107.0014_264.0;109.0642_142.7;109.1001_231.9;135.1172_285.4;165.0879_160.6 6 26 1063 1063_CNP0166108 0.0012220790903523858 0.5717760342411544 InChI=1S/C15H16O3/c1-3-11-6-13(17)9-15(7-11)18-14-5-10(2)4-12(16)8-14/h4-9,16-17H,3H2,1-2H3 1572.0;720.0;808.0;460.0;2648.0 2 91.0543:c1([C])[c][c][c][c][c]1;107.0014:[c]1[c]c([c]c([c]1)[O])[O];109.0642:c1([C])[c]c([c][c][c]1)[O];165.0879:[C]([C])[c][c][c]Oc([c])[c]c([c])[O];175.0287:[c]1[c]c([c]c([c]1)O[c][c]c([c])[O])[O] 244.109944372 CNP0434829 C15H16O3 91.0543:[C7H6]+H+;107.0014:[C6H4O2-H]+;109.0642:[C7H7O+H]+H+;165.0879:[C10H10O2+2H]+H+;175.0287:[C10H7O3]+ UHFFFAOYSA VBTSULDLXWYFGB 91.71638868549914 91.0543_463.8;107.0014_264.0;109.0642_142.7;165.0879_160.6;175.0287_142.7 5 26 1063 1063_CNP0434829 0.0011859137654264312 0.5656674134246135 InChI=1S/C15H16O3/c1-7(2)12-9-4-8(3)5-11-13(9)10(6-18-11)14(16)15(12)17/h4-5,7,16-17H,6H2,1-3H3 1572.0;2296.0;2448.0;2284.0;2284.0;2448.0;2184.0 2 91.0543:[c]([C])[c][c][c][c][c];107.0014:c1([C]O[c]c1[c])[c][O];109.0642:c([C])([c])[c]c([c])O[C];109.1001:[C]([C])([C])[c][c][c][c][C];125.0116:c1([C]O[c][c]1)c([c][O])[O];165.0879:[C]([C])([C])c([c][c][c][C])c([c][O])[O];175.0287:[c]1[c][c]c2c([C]Oc2[c]1)c([c][O])[O] 244.109944372 CNP0105929 C15H16O3 91.0543:[C7H5+H]+H+;107.0014:[C6H3O2]+;109.0642:[C7H7O+H]+H+;109.1001:[C8H11+H]+H+;125.0116:[C6H4O3]+H+;165.0879:[C10H13O2]+;175.0287:[C10H6O3]+H+ UHFFFAOYSA UACUHHDLYFQIDS 90.73652837728288 91.0543_463.8;107.0014_264.0;109.0642_142.7;109.1001_231.9;125.0116_178.4;165.0879_160.6;175.0287_142.7 7 26 1063 1063_CNP0105929 0.0011950372897863587 0.5644752499203685 InChI=1S/C15H16O3/c1-7(2)12-10-5-9(4)14(17)15(18)13(10)8(3)6-11(12)16/h5-7,16H,1-4H3 1308.0;1920.0;1672.0;1572.0;1784.0;1572.0 2 91.0543:[c]([C])[c][c][C]=[C][C];107.0014:[C]1=[C][c][c]C(C1=O)=O;109.0642:[C]([C])[c]c([c][c][C])[O];109.1001:[C]([C])([C])[c][c][c][c][C];165.0879:[C]([C])([C])[c]c([c]c([C])[c][C]=O)[O];175.0287:c1([C])[c]c([c]c([C])c1C([C]=O)=O)[O] 244.109944372 CNP0312956 C15H16O3 91.0543:[C7H7]+;107.0014:[C6HO2+H]+H+;109.0642:[C7H9O]+;109.1001:[C8H10+2H]+H+;165.0879:[C10H12O2]+H+;175.0287:[C10H6O3]+H+ UHFFFAOYSA KAIIHLMDZDKJOC 90.5452980269638 91.0543_463.8;107.0014_264.0;109.0642_142.7;109.1001_231.9;165.0879_160.6;175.0287_142.7 6 26 1063 1063_CNP0312956 0.0012065199093164742 0.5598745715464631 InChI=1S/C15H16O3/c1-8-4-3-5-10-12(8)11(6-16)13-9(2)7-18-15(13)14(10)17/h6-8,17H,3-5H2,1-2H3 696.0;1572.0;1572.0;1772.0;1224.0 2 107.0014:[c]1[c]o[c]c1[c][C]=O;109.0642:[C]1[C][C]c([c][C]1)[c][O];109.1001:[C]1[C][C][c]c([C]1[C])[c];165.0879:[C]1[C][C]c(c([C]1[C])[c][C]=O)[c][O];175.0287:c1([C])[c]oc2c1c([C]=O)[c][c]c2[O] 244.109944372 CNP0326783 C15H16O3 107.0014:[C6H2O2]+H+;109.0642:[C7H8O]+H+;109.1001:[C8H10+2H]+H+;165.0879:[C10H12O2]+H+;175.0287:[C10H6O3]+H+ UHFFFAOYSA DPPNXGXKFMEGBU 89.80732095082054 107.0014_264.0;109.0642_142.7;109.1001_231.9;165.0879_160.6;175.0287_142.7 5 26 1063 1063_CNP0326783 0.0012206664108479935 0.5575002617107732 InChI=1S/C15H16O3/c1-8(2)14-13(16)11-5-4-10-6-9(3)17-7-12(10)15(11)18-14/h4-6,8,14H,7H2,1-3H3 1156.0;1156.0;1932.0;1572.0;1324.0;2020.0 2 87.0437:[C]([C])[C]([C]=O)[O];91.0543:[c]([c][c][C]=[C][C])[c];107.0014:[c]([c])c1C([C]O[c]1)=O;109.0642:C1([C])=[C]c([c])[c][C]O1;165.0879:[C]([C])([C])[C]O[c][c][C]OC([C])=[C];175.0287:[c]1[c]c2[C]=[C]O[C]c2c(c1[C]=O)[O] 244.109944372 CNP0219738 C15H16O3 87.0437:[C4H5O2+H]+H+;91.0543:[C7H6]+H+;107.0014:[C6H3O2]+;109.0642:[C7H7O+H]+H+;165.0879:[C10H14O2-H]+;175.0287:[C10H5O3+H]+H+ UHFFFAOYSA SVFIJYQKYCVHPU 89.42646706624149 87.0437_271.2;91.0543_463.8;107.0014_264.0;109.0642_142.7;165.0879_160.6;175.0287_142.7 6 26 1063 1063_CNP0219738 0.0011954891698099342 0.5574289552235793 InChI=1S/C15H16O3/c1-8-10-6-11-9(2)12(16)4-5-15(11,3)7-13(10)18-14(8)17/h4-5,10,13H,1,6-7H2,2-3H3 1856.0;1492.0;1404.0;1639.0;1060.0 2 91.0543:[C](=[C])[C][C][C]=[C][C];109.0642:[C](=[C][C]=O)[C]([C])[C][C];135.1172:[C]1=[C][C]C([C])=C([C])C1([C])[C];165.0879:C1(=[C])[C]2[C][C][C]([C])[C][C]2OC1=O;175.0287:C1(=[C])[C]([C][C]=C([C])[C]=O)[C]OC1=O 244.109944372 CNP0195309 C15H16O3 91.0543:[C7H8-H]+;109.0642:[C7H8O]+H+;135.1172:[C10H12+2H]+H+;165.0879:[C10H11O2+H]+H+;175.0287:[C10H9O3-2H]+ UHFFFAOYSA ONPJVBQNWRHOKG 89.41502906761332 91.0543_463.8;109.0642_142.7;135.1172_285.4;165.0879_160.6;175.0287_142.7 5 26 1063 1063_CNP0195309 0.0012742380559433617 0.5490227329522399 InChI=1S/C15H16O3/c1-9(2)12-5-4-11(8-16)13-6-3-10(15(17)18)7-14(12)13/h3-7,9,16H,8H2,1-2H3,(H,17,18) 1324.0;1772.0;1936.0;1572.0;1784.0;1936.0 2 91.0543:[c]([c][c])[c][C]([C])[C];107.0014:[c][c]c([c][c])C(=O)[O];109.0642:[c]([c][c][C][O])[c][C][C];109.1001:[c]([c][c][C])[c][C]([C])[C];165.0879:[C]([C])([C])c([c])[c][c]c([c])C(=O)[O];175.0287:[c]1[c]c([c][c]c1c([c])[C][O])C(=O)[O] 244.109944372 CNP0356607 C15H16O3 91.0543:[C7H9-2H]+;107.0014:[C6H4O2-H]+;109.0642:[C7H9O]+;109.1001:[C8H10+2H]+H+;165.0879:[C10H11O2+H]+H+;175.0287:[C10H8O3-H]+ UHFFFAOYSA XDFBDNHBCVBCQX 88.06661937038267 91.0543_463.8;107.0014_264.0;109.0642_142.7;109.1001_231.9;165.0879_160.6;175.0287_142.7 6 26 1063 1063_CNP0356607 0.0012271909536509032 0.5452517989162763 InChI=1S/C15H16O3/c1-2-3-10-4-6-14(17)12(8-10)13-9-11(16)5-7-15(13)18/h4-9,16-18H,2-3H2,1H3 1324.0;1684.0;2548.0;896.0;1772.0;2548.0 2 91.0543:[C]([C])[C][c][c][c][c];107.0014:c([c])(-[c][c][O])c([c])[O];109.0642:[c]1[c]c([C])[c][c]c1[O];109.1001:[C]([C])[C]c([c][c])[c][c];165.0879:[C]([C])[C][c][c]c(-[c][c][O])c([c])[O];175.0287:[c]1[c]c([c]c(-c([c])c([c])[O])c1[O])[O] 244.109944372 CNP0410094 C15H16O3 91.0543:[C7H8-H]+;107.0014:[C6H4O2-H]+;109.0642:[C7H6O+2H]+H+;109.1001:[C8H10+2H]+H+;165.0879:[C10H11O2+H]+H+;175.0287:[C10H8O3-H]+ UHFFFAOYSA PJMVILRJLVQTBV 87.46173838370606 91.0543_463.8;107.0014_264.0;109.0642_142.7;109.1001_231.9;165.0879_160.6;175.0287_142.7 6 26 1063 1063_CNP0410094 0.0011657584403724388 0.5386391930828267 InChI=1S/C15H16O3/c1-8-6-13-11(9(2)14(16)18-13)7-12-10(8)4-5-15(12,3)17/h6-7,17H,4-5H2,1-3H3 1856.0;1320.0;796.0;960.0;1404.0 2 91.0543:[C]1[C][c]c([c])[C]1[C];107.0014:c1([C])[c]-c([c])oc1=O;109.0642:[C]1[C][c]c([c])C1([C])[O];165.0879:[C]([C])C([C])([c][c][c]c([C])c=O)[O];175.0287:c1([C])c([c][c][C]([C])[O])-c([c])oc1=O 244.109944372 CNP0188996 C15H16O3 91.0543:[C7H7]+;107.0014:[C6H4O2-H]+;109.0642:[C7H9O]+;165.0879:[C10H12O2]+H+;175.0287:[C10H9O3-2H]+ UHFFFAOYSA DKXQZTBLMOOZTA 86.40103578246891 91.0543_463.8;107.0014_264.0;109.0642_142.7;165.0879_160.6;175.0287_142.7 5 26 1063 1063_CNP0188996 0.0011859210042718836 0.5365267005185177 InChI=1S/C15H16O3/c1-9-6-13-10(2)8-18-15(13)7-12(9)14(17)5-4-11(3)16/h6-8H,4-5H2,1-3H3 2779.0;896.0;1803.0;1772.0;1572.0;1224.0 2 87.0437:[C]([C][C]=O)[C]=O;91.0543:c1([C])[c][c][c][c][c]1;107.0014:[C]([C][C]=O)C([c][c])=O;109.0642:[C]([C])C([c]c([C])[c])=O;165.0879:[C]([C]C([C])=O)C(c([c])c([C])[c])=O;175.0287:[C]([C]C([C])=O)C([c][c]c([c][c])o)=O 244.109944372 CNP0131983 C15H16O3 87.0437:[C4H4O2+2H]+H+;91.0543:[C7H5+H]+H+;107.0014:[C6H5O2-2H]+;109.0642:[C7H8O]+H+;165.0879:[C10H12O2]+H+;175.0287:[C10H9O3-2H]+ UHFFFAOYSA BIQIXQNJOKXALH 86.06217899673369 87.0437_271.2;91.0543_463.8;107.0014_264.0;109.0642_142.7;165.0879_160.6;175.0287_142.7 6 26 1063 1063_CNP0131983 0.001195117392029576 0.5333673955643192 InChI=1S/C15H16O3/c1-8-10-7-15(3)5-4-12(16)9(2)11(15)6-13(10)18-14(8)17/h4-5,10-11,13H,1-2,6-7H2,3H3 1856.0;1392.0;1592.0;1639.0;696.0 2 91.0543:[C](=[C])[C]([C])[C]([C])[C];109.0642:[C](=[C][C]=O)C([C])([C])[C];109.1001:[C](=[C])C([C])([C])[C][C]=[C];135.1172:[C]1=[C][C]C(=[C])[C]([C])C1([C])[C];165.0879:C1(=[C])[C]2[C][C]([C])[C][C][C]2OC1=O 244.109944372 CNP0077048 C15H16O3 91.0543:[C7H9-2H]+;109.0642:[C7H8O]+H+;109.1001:[C8H10+2H]+H+;135.1172:[C10H12+2H]+H+;165.0879:[C10H12O2]+H+ UHFFFAOYSA KEHIFYUJRAWIOZ 85.55540707240871 91.0543_463.8;109.0642_142.7;109.1001_231.9;135.1172_285.4;165.0879_160.6 5 26 1063 1063_CNP0077048 0.0012552314326138394 0.5304908140302264 InChI=1S/C15H16O3/c1-8-11(16)6-9-5-10-12(17)13(2,3)7-15(10,18)14(8,9)4/h5-6,18H,1,7H2,2-4H3 1144.0;1439.0;1392.0;1420.0;1392.0 2 91.0543:C1(=[C])[C][C]=[C][C]1[C];107.0014:[C]([C]=[C][C]=O)=[C][C]=O;109.0642:C1([C][C][C]C1([C])[C])=O;165.0879:[C](=[C])C([C]C([C])([C])[C]=O)([C][C])[O];175.0287:C1(=[C])C([C]=C2[C]=C([C]=O)[C]([C]12)[O])=O 244.109944372 CNP0117092 C15H16O3 91.0543:[C7H6]+H+;107.0014:[C6H2O2]+H+;109.0642:[C7H7O+H]+H+;165.0879:[C10H13O2]+;175.0287:[C10H5O3+H]+H+ UHFFFAOYSA JHGIQUYJFHGGCR 85.0939857216231 91.0543_463.8;107.0014_264.0;109.0642_142.7;165.0879_160.6;175.0287_142.7 5 26 1063 1063_CNP0117092 0.0011773521003393818 0.5295805720248117 InChI=1S/C10H16N2O5/c1-17-9-6(11)2-10(16,5-13)3-7(9)12-4-8(14)15/h13,16H,2-5,11H2,1H3,(H,14,15) 765.0;796.0;1520.0;1244.0 2 87.0437:C([C])([C])([C][O])[O];107.0014:[C]([C]N=[C][C]O[C])=O;125.0116:[C]([C][C][O])=N[C]C(=O)[O];169.049:C=1([C]C([C]C(C1[O])=[N])([C][O])[O])[N] 244.105921612 CNP0224910 C10H16N2O5 87.0437:[C4H8O2-H]+;107.0014:[C5H3NO2-2H]+;125.0116:[C5H5NO3-2H]+;169.049:[C7H10N2O3-H]+ UHFFFAOYSA KYCBIRYKYQCBFO 84.9479773117441 87.0437_271.2;107.0014_264.0;125.0116_178.4;169.049_296.1 4 26 1063 1063_CNP0224910 0.001146736054266645 0.5294223279563112 InChI=1S/C15H16O3/c1-18-15-9-12(8-14(17)10-15)3-2-11-4-6-13(16)7-5-11/h4-10,16-17H,2-3H2,1H3 1324.0;808.0;808.0;448.0;1324.0 2 87.0437:[c]([c][c]O[C])[O];91.0543:[c]1[c]c([C])[c][c][c]1;107.0014:[c]1[c]c([c]c([c]1)[O])[O];109.0642:[c]1[c]c([C])[c][c]c1[O];165.0879:[C]([C][c])c1[c]c([c]c([c]1)O[C])[O] 244.109944372 CNP0191765 C15H16O3 87.0437:[C4H5O2+H]+H+;91.0543:[C7H5+H]+H+;107.0014:[C6H4O2-H]+;109.0642:[C7H7O+H]+H+;165.0879:[C10H11O2+H]+H+ UHFFFAOYSA NSBYGUHECONSDC 84.92259399096005 87.0437_271.2;91.0543_463.8;107.0014_264.0;109.0642_142.7;165.0879_160.6 5 26 1063 1063_CNP0191765 0.0011924351874810861 0.5294223279563112 InChI=1S/C15H16O3/c1-18-15-9-6-12(10-14(15)17)3-2-11-4-7-13(16)8-5-11/h4-10,16-17H,2-3H2,1H3 1324.0;808.0;808.0;448.0;1324.0 2 87.0437:c([c])([c][O])O[C];91.0543:[c]1[c]c([C])[c][c][c]1;107.0014:[c]1[c][c][c]c(c1[O])[O];109.0642:[c]1[c]c([C])[c][c]c1[O];165.0879:[C]([C][c])c1[c][c]c(c([c]1)[O])O[C] 244.109944372 CNP0268551 C15H16O3 87.0437:[C4H5O2+H]+H+;91.0543:[C7H5+H]+H+;107.0014:[C6H4O2-H]+;109.0642:[C7H7O+H]+H+;165.0879:[C10H11O2+H]+H+ UHFFFAOYSA GUNRICIIRFLJKK 84.92259399096005 87.0437_271.2;91.0543_463.8;107.0014_264.0;109.0642_142.7;165.0879_160.6 5 26 1063 1063_CNP0268551 0.0011880525393467719 0.5294223279563112 InChI=1S/C15H16O3/c1-18-14-4-2-3-12(15(14)17)8-5-11-6-9-13(16)10-7-11/h2-4,6-7,9-10,16-17H,5,8H2,1H3 1324.0;808.0;808.0;448.0;1324.0 2 87.0437:c([c])([c][O])O[C];91.0543:[c]1[c]c([C])[c][c][c]1;107.0014:[c]1[c][c]c(c([c]1)[O])[O];109.0642:[c]1[c]c([C])[c][c]c1[O];165.0879:[c]1[c][c]c(c(c1[C][C][c])[O])O[C] 244.109944372 CNP0285611 C15H16O3 87.0437:[C4H5O2+H]+H+;91.0543:[C7H5+H]+H+;107.0014:[C6H4O2-H]+;109.0642:[C7H7O+H]+H+;165.0879:[C10H11O2+H]+H+ UHFFFAOYSA ONFZEXJNGDWHGC 84.92259399096005 87.0437_271.2;91.0543_463.8;107.0014_264.0;109.0642_142.7;165.0879_160.6 5 26 1063 1063_CNP0285611 0.0011882775339856209 0.5294223279563112 InChI=1S/C15H16O3/c1-18-15-9-12(8-14(17)10-15)6-5-11-3-2-4-13(16)7-11/h2-4,7-10,16-17H,5-6H2,1H3 1324.0;808.0;808.0;448.0;1324.0 2 87.0437:[c]([c][c]O[C])[O];91.0543:[c]1[c][c][c][c]c1[C];107.0014:[c]1[c]c([c]c([c]1)[O])[O];109.0642:[c]1[c][c]c([c]c1[C])[O];165.0879:[C]([C][c])c1[c]c([c]c([c]1)O[C])[O] 244.109944372 CNP0285815 C15H16O3 87.0437:[C4H5O2+H]+H+;91.0543:[C7H5+H]+H+;107.0014:[C6H4O2-H]+;109.0642:[C7H7O+H]+H+;165.0879:[C10H11O2+H]+H+ UHFFFAOYSA VYQXIUVIYICVCM 84.92259399096005 87.0437_271.2;91.0543_463.8;107.0014_264.0;109.0642_142.7;165.0879_160.6 5 26 1063 1063_CNP0285815 0.0011900624474513197 0.5253442229030234 InChI=1S/C15H16O3/c1-10(2)14-9-12-8-11(4-6-13(12)18-14)5-7-15(16)17-3/h4-8,14H,1,9H2,2-3H3 808.0;448.0;1156.0;1684.0;1224.0 2 87.0437:[C](=[C])C(=O)O[C];91.0543:[c]1[c][c][c]c([C])[c]1;107.0014:[C](=[C]c([c])[c])C(=O)[O];109.0642:C(=[C])([C])[C]1[C][c][c]O1;175.0287:[c]1[c]c([C]=[C]C(=O)O[C])[c][c]c1[O] 244.109944372 CNP0312028 C15H16O3 87.0437:[C4H5O2+H]+H+;91.0543:[C7H5+H]+H+;107.0014:[C6H4O2-H]+;109.0642:[C7H8O]+H+;175.0287:[C10H8O3-H]+ UHFFFAOYSA KBPRJGIRBGYADS 84.26844088595271 87.0437_271.2;91.0543_463.8;107.0014_264.0;109.0642_142.7;175.0287_142.7 5 26 1063 1063_CNP0312028 0.00116177977337386 0.5244710756483717 InChI=1S/C15H16O3/c1-8(2)12-7-11-5-4-10-6-9(3)17-15(16)13(10)14(11)18-12/h4-5,7-9H,6H2,1-3H3 1156.0;696.0;2032.0;1672.0;1224.0;2415.0 2 87.0437:[C]([C])([C])O[C]=O;91.0543:[c][c]c([C][C][C])[c];107.0014:[C]1[C]c([c])[c]C(=O)O1;109.0642:[C]([C])([C])c1[c][c][c]o1;125.0116:[C]([C])([C])OC([c][c]o)=O;175.0287:[c]1[c]c([C])c(c2c1[c][c]o2)C(=O)[O] 244.109944372 CNP0430416 C15H16O3 87.0437:[C4H6O2]+H+;91.0543:[C7H8-H]+;107.0014:[C6H4O2-H]+;109.0642:[C7H8O]+H+;125.0116:[C6H6O3-H]+;175.0287:[C10H5O3+H]+H+ UHFFFAOYSA JOSGRHHARYPBHV 84.12838270199333 87.0437_271.2;91.0543_463.8;107.0014_264.0;109.0642_142.7;125.0116_178.4;175.0287_142.7 6 26 1063 1063_CNP0430416 0.0011776224320891278 0.5215250539853363 InChI=1S/C15H16O3/c1-8-4-6-11-10(3)14(16)18-13(11)15(17)9(2)5-7-12(8)15/h5,7,11,13,17H,2-4,6H2,1H3 1244.0;1392.0;1416.0;1392.0;1604.0 2 91.0543:[C](=[C][C]=[C])[C]=[C][C];109.0642:[C]([C])[C](C(=[C])[C]=O)[C];125.0116:C1(=[C])[C][C]([C][O])OC1=O;165.0879:[C]1=[C]C(=[C])C(C1=[C][C])([C]([C])[O])[O];175.0287:[C]1[C][C]=[C][C]([C]2[C]1C(=[C])C(=O)O2)[O] 244.109944372 CNP0158688 C15H16O3 91.0543:[C7H7]+;109.0642:[C7H8O]+H+;125.0116:[C6H5O3]+;165.0879:[C10H10O2+2H]+H+;175.0287:[C10H9O3-2H]+ UHFFFAOYSA FRVKBFCCNPHLBB 83.65582272790932 91.0543_463.8;109.0642_142.7;125.0116_178.4;165.0879_160.6;175.0287_142.7 5 26 1063 1063_CNP0158688 0.0012148474172712436 0.5149202047176634 InChI=1S/C15H16O3/c1-7-4-5-10(16)13-9(3)11-8(2)6-18-15(11)14(17)12(7)13/h6-7,17H,4-5H2,1-3H3 1144.0;2067.0;2120.0;1224.0;1224.0 2 91.0543:[C]1[C][C]([C])[c][c][C]1;107.0014:[C]([C])c([c][C]=O)[c][O];109.0642:[C]1[C][C]([C])[c][c]C1=O;165.0879:[C]1[C][C]([C])c(c([c][C])C1=O)[c][O];175.0287:[c]1[c]oc2c1c([C])c([C]=O)[c]c2[O] 244.109944372 CNP0113327 C15H16O3 91.0543:[C7H8-H]+;107.0014:[C6H5O2-2H]+;109.0642:[C7H8O]+H+;165.0879:[C10H12O2]+H+;175.0287:[C10H5O3+H]+H+ UHFFFAOYSA BDSJUQVHHBRBAC 82.5963643274764 91.0543_463.8;107.0014_264.0;109.0642_142.7;165.0879_160.6;175.0287_142.7 5 26 1063 1063_CNP0113327 0.0011838223290124696 0.5138072681010678 InChI=1S/C15H16O3/c1-15(2)9-8-12-10-11(4-6-13(12)18-15)5-7-14(16)17-3/h4-10H,1-3H3 808.0;448.0;1520.0;1684.0;1224.0 2 87.0437:[C](=[C])C(=O)O[C];91.0543:[c]1[c]c([C])[c][c][c]1;107.0014:[C](=[C]c([c])[c])C(=O)[O];109.0642:[C]1=[C][c][c]OC1([C])[C];175.0287:[c]1[c]c([C]=[C]C(=O)O[C])[c][c]c1[O] 244.109944372 CNP0265886 C15H16O3 87.0437:[C4H5O2+H]+H+;91.0543:[C7H4+2H]+H+;107.0014:[C6H4O2-H]+;109.0642:[C7H8O]+H+;175.0287:[C10H8O3-H]+ UHFFFAOYSA AOZKTJDXDYSFAE 82.41784245667871 87.0437_271.2;91.0543_463.8;107.0014_264.0;109.0642_142.7;175.0287_142.7 5 26 1063 1063_CNP0265886 0.0011424137998202598 0.5108008303595458 InChI=1S/C15H16O3/c1-8-3-4-11-10(6-16)5-12-13(9(2)7-18-12)14(11)15(8)17/h5,7-8,16H,3-4,6H2,1-2H3 1144.0;2067.0;2415.0;1224.0;1224.0 2 91.0543:[C]1[C][C]([C])[C][c][c]1;107.0014:c([C])([c]o)[c][c][C]=O;109.0642:[C]1[C][C]([C])C([c][c]1)=O;165.0879:[C]1[C][C]([C])C([c]c1c([c])[C][O])=O;175.0287:[c]1[c]oc2[c]c([C][O])[c]c(c12)[C]=O 244.109944372 CNP0279185 C15H16O3 91.0543:[C7H8-H]+;107.0014:[C6H4O2-H]+;109.0642:[C7H8O]+H+;165.0879:[C10H12O2]+H+;175.0287:[C10H5O3+H]+H+ UHFFFAOYSA SZOPCKPNYNJXGG 81.93559137243007 91.0543_463.8;107.0014_264.0;109.0642_142.7;165.0879_160.6;175.0287_142.7 5 26 1063 1063_CNP0279185 0.0011958075054195254 0.5103140740325985 InChI=1S/C15H16O3/c1-18-13-9-12(17)8-10-2-5-15(14(10)13)6-3-11(16)4-7-15/h3,6,8-9,17H,2,4-5,7H2,1H3 1324.0;1539.0;1056.0;696.0;1639.0;2284.0 2 87.0437:[c]([c][c]O[C])[O];91.0543:[C]1=[C][C][C][C][C]1[C];107.0014:[c]1[c]c([c]c([c]1)[O])[O];109.0642:[C]1=[C]C([C][C][C]1[C])=O;109.1001:[C]([C])[C]1[C]=[C][C][C][C]1;165.0879:[C]([C]C([C])=O)C([C])([C])[c][c]O[C] 244.109944372 CNP0154404 C15H16O3 87.0437:[C4H5O2+H]+H+;91.0543:[C7H8-H]+;107.0014:[C6H3O2]+;109.0642:[C7H8O]+H+;109.1001:[C8H10+2H]+H+;165.0879:[C10H11O2+H]+H+ UHFFFAOYSA INYHBBQIKOOHDX 81.85751266712603 87.0437_271.2;91.0543_463.8;107.0014_264.0;109.0642_142.7;109.1001_231.9;165.0879_160.6 6 26 1063 1063_CNP0154404 0.0011551700183601717 0.5103140740325985 InChI=1S/C15H16O3/c1-18-12-8-10-2-5-15(14(10)13(17)9-12)6-3-11(16)4-7-15/h3,6,8-9,17H,2,4-5,7H2,1H3 1324.0;1539.0;1056.0;696.0;1639.0;2284.0 2 87.0437:[c]([c][c][O])O[C];91.0543:[C]1=[C][C][C][C][C]1[C];107.0014:[c]1[c]c([c]c([c]1)[O])[O];109.0642:[C]1=[C]C([C][C][C]1[C])=O;109.1001:[C]([C])[C]1[C]=[C][C][C][C]1;165.0879:[C]([C])C([C])([C][C]C([C])=O)[c][c][O] 244.109944372 CNP0309212 C15H16O3 87.0437:[C4H5O2+H]+H+;91.0543:[C7H8-H]+;107.0014:[C6H3O2]+;109.0642:[C7H8O]+H+;109.1001:[C8H10+2H]+H+;165.0879:[C10H11O2+H]+H+ UHFFFAOYSA MVYJADZNMQXLJB 81.85751266712603 87.0437_271.2;91.0543_463.8;107.0014_264.0;109.0642_142.7;109.1001_231.9;165.0879_160.6 6 26 1063 1063_CNP0309212 0.0011561627919621019 0.5093939151765282 InChI=1S/C15H16O3/c1-16-13-9-12(11-7-5-4-6-8-11)10-14(17-2)15(13)18-3/h4-10H,1-3H3 1784.0;1224.0;1324.0;2648.0;1784.0;2648.0 2 87.0437:[c]([c]O[C])O[C];91.0543:[c]1[c][c][c]c([c]1)-[c];109.0642:[c]([c])[c]-[c][c][c]O[C];125.0116:c([c])(c([c]O[C])O[C])[O];165.0879:[c]([c])c([c])-[c][c]c([c]O[C])O[C];175.0287:[c]([c])-c1[c]c(c(c([c]1)O[C])O[C])[O] 244.109944372 CNP0180744 C15H16O3 87.0437:[C4H6O2]+H+;91.0543:[C7H5+H]+H+;109.0642:[C7H6O+2H]+H+;125.0116:[C6H7O3-2H]+;165.0879:[C10H10O2+2H]+H+;175.0287:[C10H9O3-2H]+ UHFFFAOYSA FZELAUWRSAKWRF 81.70991353347617 87.0437_271.2;91.0543_463.8;109.0642_142.7;125.0116_178.4;165.0879_160.6;175.0287_142.7 6 26 1063 1063_CNP0180744 0.0011158005032643433 0.5078946032277345 InChI=1S/C15H16O3/c1-6-8-4-9(8)15(3)5-10-11(13(16)12(6)15)7(2)14(17)18-10/h5,8-9,12-13,16H,1,4H2,2-3H3 1044.0;796.0;1392.0;960.0;1616.0 2 91.0543:C1(=[C])[C]2[C][C]2[C][C]1;107.0014:C1([C])=[C]C(=[C])OC1=O;109.0642:C(=[C])([C][C][C])[C][C][O];125.0116:C1([C])=C([C]OC1=O)[C][O];165.0879:C([C])(=C1[C]=[C][C]([C])[C][C]1[O])[C]=O 244.109944372 CNP0240973 C15H16O3 91.0543:[C7H7]+;107.0014:[C6H4O2-H]+;109.0642:[C7H9O]+;125.0116:[C6H5O3]+;165.0879:[C10H10O2+2H]+H+ UHFFFAOYSA BMSHIMSHONQYAQ 81.46941468563817 91.0543_463.8;107.0014_264.0;109.0642_142.7;125.0116_178.4;165.0879_160.6 5 26 1063 1063_CNP0240973 0.0011762203071209022 0.4975465168210063 InChI=1S/C15H16O3/c1-18-13-9-7-12(8-10-13)15(17)14(16)11-5-3-2-4-6-11/h2-10,14-17H,1H3 1784.0;1672.0;908.0;448.0;2648.0 2 87.0437:[c]([c])[C]([C][O])[O];91.0543:[c]1[c][c][c]c([c]1)[C];109.0642:[c]1[c][c][c][c]c1O[C];165.0879:[c]([c])c([c][c])[C]([C](c([c])[c])[O])[O];175.0287:[c]1[c]c([c][c]c1[O])[C]([C]([c][c])[O])[O] 244.109944372 CNP0168587 C15H16O3 87.0437:[C4H5O2+H]+H+;91.0543:[C7H4+2H]+H+;109.0642:[C7H7O+H]+H+;165.0879:[C10H10O2+2H]+H+;175.0287:[C10H9O3-2H]+ UHFFFAOYSA JDBJGKZPEUFETH 79.80951805095286 87.0437_271.2;91.0543_463.8;109.0642_142.7;165.0879_160.6;175.0287_142.7 5 26 1063 1063_CNP0168587 0.0011475319640594768 0.4701987609421065 InChI=1S/C15H16O3/c16-13(10-9-12-5-2-1-3-6-12)11-14-7-4-8-15(17)18-14/h1-6,8-10,13-14,16H,7,11H2 1056.0;612.0;1420.0;1244.0;1932.0 2 87.0437:[C]([C][C]([C])[O])[O];91.0543:[c]1[c][c][c]c([c]1)[C];109.0642:[C]([C]=[C])[C][C][C]([C])[O];125.0116:[C](=[C])[C]([C][C]O[C]=O)[O];165.0879:[c]([c])c([c])[C]=[C][C]([C][C]([C])[O])[O] 244.109944372 CNP0182019 C15H16O3 87.0437:[C4H7O2]+;91.0543:[C7H6]+H+;109.0642:[C7H10O-H]+;125.0116:[C6H7O3-2H]+;165.0879:[C10H12O2]+H+ UHFFFAOYSA VKRJUPIDWSWXJZ 75.42276999287067 87.0437_271.2;91.0543_463.8;109.0642_142.7;125.0116_178.4;165.0879_160.6 5 26 1063 1063_CNP0182019 0.00112229800372585 0.4682192135165532 InChI=1S/C15H16O3/c1-10-3-5-12(15(2,18)9-17)7-14-11(8-16)4-6-13(10)14/h3-8,17-18H,9H2,1-2H3 1672.0;1224.0;1572.0;1572.0;1572.0 2 87.0437:C([C])([C][O])([c])[O];91.0543:[c][c]c([C])[c][c][c];109.0642:[c]([c][c][C])[c][C]([C])[O];165.0879:[c]([c][c][C])c([c][c])C([C])([C][O])[O];175.0287:[c]1[c]c([C]=O)c([c][c][C]([C][O])[O])-[c]1 244.109944372 CNP0108036 C15H16O3 87.0437:[C4H7O2]+;91.0543:[C7H7]+;109.0642:[C7H8O]+H+;165.0879:[C10H13O2]+;175.0287:[C10H8O3-H]+ UHFFFAOYSA RZWPHZPNMHFTTR 75.10523842416059 87.0437_271.2;91.0543_463.8;109.0642_142.7;165.0879_160.6;175.0287_142.7 5 26 1063 1063_CNP0108036 0.0011181955612286837 0.4675084906821632 InChI=1S/C15H16O3/c1-8-9-6-15-5-4-11(16)14(15,3)13(15,2)7-10(9)18-12(8)17/h4-5,9-10H,1,6-7H2,2-3H3 1492.0;1392.0;1639.0;1392.0 2 109.0642:[C]=[C]C([C]([C])[C][C])=O;135.1172:[C]1=[C][C]C2([C])C([C])([C])C12[C];165.0879:C1(=[C])[C][C]([C][C]([C])[C][C])OC1=O;175.0287:[C](=[C][C]=O)[C][C][C]1C(=[C])C(=O)O[C]1 244.109944372 CNP0317380 C15H16O3 109.0642:[C7H8O]+H+;135.1172:[C10H12+2H]+H+;165.0879:[C10H12O2]+H+;175.0287:[C10H8O3-H]+ UHFFFAOYSA HNZWFZXLCGRGDK 74.99123411509036 109.0642_142.7;135.1172_285.4;165.0879_160.6;175.0287_142.7 4 26 1063 1063_CNP0317380 0.0011908263407787072 0.4649908871961084 InChI=1S/C15H16O3/c16-15-10-14-9-13(18-15)8-12(17-14)7-6-11-4-2-1-3-5-11/h1-7,12-14H,8-10H2 1756.0;612.0;1056.0;1244.0;1932.0 2 87.0437:[C]([C])OC([C])=O;91.0543:[c]1[c][c][c]c([c]1)[C];109.0642:[C](=[C])[C]1[C][C][C][C]O1;125.0116:[C]1[C][C]([C]C(=O)O1)O[C];165.0879:[C](=[C][c][c])[C]1[C][C]([C][C]([C])O1)[O] 244.109944372 CNP0296817 C15H16O3 87.0437:[C4H5O2+H]+H+;91.0543:[C7H6]+H+;109.0642:[C7H9O]+;125.0116:[C6H7O3-2H]+;165.0879:[C10H12O2]+H+ UHFFFAOYSA YFBYLKAKTMYKNB 74.58739504864641 87.0437_271.2;91.0543_463.8;109.0642_142.7;125.0116_178.4;165.0879_160.6 5 26 1063 1063_CNP0296817 0.0011278806085885048 0.4515856092325481 InChI=1S/C15H16O3/c1-18-15-5-3-2-4-12(15)7-6-11-8-13(16)10-14(17)9-11/h2-5,8-10,16-17H,6-7H2,1H3 1784.0;808.0;448.0;2548.0 2 91.0543:[c]1[c][c]c([C])[c][c]1;109.0642:[c]1[c][c][c]c([c]1)O[C];165.0879:[C]([C][c][c][c][O])c([c])c([c])O[C];175.0287:[C]([C]c1[c]c([c]c([c]1)[O])[O])[c][c][O] 244.109944372 CNP0291237 C15H16O3 91.0543:[C7H5+H]+H+;109.0642:[C7H7O+H]+H+;165.0879:[C10H11O2+H]+H+;175.0287:[C10H9O3-2H]+ UHFFFAOYSA ZXGSOIIHJOKSSX 72.43710610592291 91.0543_463.8;109.0642_142.7;165.0879_160.6;175.0287_142.7 4 26 1063 1063_CNP0291237 0.0011200507901902275 0.4352556357837711 InChI=1S/C15H16O3/c1-9(2)8-17-12-5-6-13-10(3)11(4)15(16)18-14(13)7-12/h5-7H,1,8H2,2-4H3 708.0;1932.0;1068.0;1224.0 2 91.0543:c([C])([c][C])c([c])[c];107.0014:[c]1[c]c([c]c([c]1)o)[O];109.0642:C(=[C])([C])[C]Oc([c])[c];175.0287:[c]1[c]c([c]c2c1[c]c([C])c(=O)o2)[O] 244.109944372 CNP0177458 C15H16O3 91.0543:[C7H7]+;107.0014:[C6H3O2]+;109.0642:[C7H9O]+;175.0287:[C10H6O3]+H+ UHFFFAOYSA XTCPLNYSELTQER 69.81767803905812 91.0543_463.8;107.0014_264.0;109.0642_142.7;175.0287_142.7 4 26 1063 1063_CNP0177458 0.0010948316686055757 0.4325948653782818 InChI=1S/C15H16O3/c16-13-7-4-11(5-8-13)2-1-3-12-6-9-14(17)10-15(12)18/h4-10,16-18H,1-3H2 808.0;448.0;1772.0;1324.0 2 91.0543:[c]1[c]c([C])[c][c][c]1;109.0642:[c]1[c]c([C])[c][c]c1[O];109.1001:[C]([C][C])c([c][c])[c][c];165.0879:[C]([C][C]c1[c][c]c([c]c1[O])[O])[c] 244.109944372 CNP0252054 C15H16O3 91.0543:[C7H5+H]+H+;109.0642:[C7H7O+H]+H+;109.1001:[C8H10+2H]+H+;165.0879:[C10H11O2+H]+H+ UHFFFAOYSA OKSKNGMIUSMMMM 69.3908741191691 91.0543_463.8;109.0642_142.7;109.1001_231.9;165.0879_160.6 4 26 1063 1063_CNP0252054 0.0010940801771044243 0.4276432222824941 InChI=1S/C15H16O3/c1-17-10-12-4-8-15(9-5-12)18-11-13-2-6-14(16)7-3-13/h2-9,16H,10-11H2,1H3 720.0;2648.0;460.0;1324.0 2 91.0543:[c]1[c]c([c][c][c]1)[C];107.0014:[c]([c][c][C]O[c])[c][O];109.0642:[c]1[c]c([c][c]c1[O])[C];165.0879:[c]1[c]c([c][c]c1O[C][c])[C]O[C] 244.109944372 CNP0318359 C15H16O3 91.0543:[C7H6]+H+;107.0014:[C6H5O2-2H]+;109.0642:[C7H7O+H]+H+;165.0879:[C10H11O2+H]+H+ UHFFFAOYSA JMZZLVBQLUTYJA 68.59660014543066 91.0543_463.8;107.0014_264.0;109.0642_142.7;165.0879_160.6 4 26 1063 1063_CNP0318359 0.00107344510403981 0.4228649671424465 InChI=1S/C10H16N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h5-8,13-14H,2-4H2,1H3,(H,11,15,16) 808.0;653.0;1201.0 2 87.0437:[C]1([C][C]O[C]1)[O];96.995:N(=[C][O])C([N][C])=O;169.049:[C]1([C])[C]N([C]([C])[O])C(N=C1[O])=O 244.105921612 CNP0210548 C10H16N2O5 87.0437:[C4H6O2]+H+;96.995:[C3H3N2O2-2H]+;169.049:[C7H10N2O3-H]+ UHFFFAOYSA FEYHMSUYKIMUAL 67.83013866502824 87.0437_271.2;96.995_221.2;169.049_296.1 3 26 1063 1063_CNP0210548 0.0010508781788544327 0.4119239893513227 InChI=1S/C15H16O3/c1-7-8-3-12-10(6-16)9-4-11(9)15(12,2)5-13(8)18-14(7)17/h5,9,11,16H,3-4,6H2,1-2H3 1044.0;796.0;1144.0;1504.0 2 91.0543:[C]12[C][C]1[C]([C])[C]=[C]2;107.0014:C1([C])=[C]C(=[C])OC1=O;109.0642:[C]12[C][C]1[C][C]=C2[C][O];165.0879:[C]12[C][C]1C([C])([C]=[C][O])[C]=C2[C][O] 244.109944372 CNP0323385 C15H16O3 91.0543:[C7H7]+;107.0014:[C6H4O2-H]+;109.0642:[C7H7O+H]+H+;165.0879:[C10H11O2+H]+H+ UHFFFAOYSA PLVKLASSLIRTSB 66.07513860976728 91.0543_463.8;107.0014_264.0;109.0642_142.7;165.0879_160.6 4 26 1063 1063_CNP0323385 0.0011022432299030499 0.4084787087668911 InChI=1S/C15H16O3/c1-9-7-13(17)8-14(18)15(9)10(2)11-3-5-12(16)6-4-11/h3-8,10,16-18H,1-2H3 1672.0;796.0;896.0;1324.0 2 91.0543:[c][c]c([c][c])[C][C];107.0014:[c]1[c]c([c]c([c]1)[O])[O];109.0642:[c]1[c]c([c][c]c1[O])[C];165.0879:c1([C])[c]c([c]c(c1[C]([C])[c])[O])[O] 244.109944372 CNP0381902 C15H16O3 91.0543:[C7H8-H]+;107.0014:[C6H4O2-H]+;109.0642:[C7H6O+2H]+H+;165.0879:[C10H11O2+H]+H+ UHFFFAOYSA KRXSLUWZEBPRRR 65.52249443741803 91.0543_463.8;107.0014_264.0;109.0642_142.7;165.0879_160.6 4 26 1063 1063_CNP0381902 0.0010567311800730624 0.387896575413045 InChI=1S/C15H16O3/c1-7-10(16)6-8-5-9-11(17)13(2,3)12-15(9,18-12)14(7,8)4/h5-7,12H,1-4H3 1539.0;1392.0;696.0;1492.0 2 91.0543:[C]1([C])[C][C]=[C][C]1[C];107.0014:[C]([C]=[C][C]=O)=[C][C]=O;109.0642:[C]1([C])C([C]=[C][C]1[C])=O;165.0879:[C](=[C])C1([C](C([C])([C])[C]=O)O1)[C][C] 244.109944372 CNP0175031 C15H16O3 91.0543:[C7H8-H]+;107.0014:[C6H2O2]+H+;109.0642:[C7H8O]+H+;165.0879:[C10H11O2+H]+H+ UHFFFAOYSA ZPLMTMIKIAMSBW 62.22099379798769 91.0543_463.8;107.0014_264.0;109.0642_142.7;165.0879_160.6 4 26 1063 1063_CNP0175031 0.001085939752173997 0.3710266235662853 InChI=1S/C15H16O3/c1-16-13-9-6-12(7-10-13)8-11-14-4-3-5-15(17-2)18-14/h4-11H,3H2,1-2H3 708.0;1172.0;1172.0;448.0 2 87.0437:[C]([C])=C(O[C])[O];91.0543:[c]1[c]c([c][c][c]1)[C];107.0014:[C]=1[C][C]=C([O])OC1[C];109.0642:[c]1[c][c][c][c]c1O[C] 244.109944372 CNP0233304 C15H16O3 87.0437:[C4H6O2]+H+;91.0543:[C7H4+2H]+H+;107.0014:[C6H5O2-2H]+;109.0642:[C7H7O+H]+H+ UHFFFAOYSA IIQCDGLGMWLKBS 59.5149498786469 87.0437_271.2;91.0543_463.8;107.0014_264.0;109.0642_142.7 4 26 1063 1063_CNP0233304 0.0010190455160060262 0.3601551987343284 InChI=1S/C15H16O3/c1-15(18,12-4-8-14(17)9-5-12)10-11-2-6-13(16)7-3-11/h2-9,16-18H,10H2,1H3 808.0;448.0;1324.0 2 91.0543:[c]1[c]c([c][c][c]1)[C];109.0642:[c]1[c]c([c][c]c1[O])[C];165.0879:[c]1[c]c([c][c]c1[O])C([C])([C][c])[O] 244.109944372 CNP0235234 C15H16O3 91.0543:[C7H5+H]+H+;109.0642:[C7H7O+H]+H+;165.0879:[C10H11O2+H]+H+ UHFFFAOYSA ODPHPWGPPAECAJ 57.7711065453455 91.0543_463.8;109.0642_142.7;165.0879_160.6 3 26 1063 1063_CNP0235234 0.0010426868858445643 0.3601551987343284 InChI=1S/C15H16O3/c16-13-5-1-11(2-6-13)9-15(18)10-12-3-7-14(17)8-4-12/h1-8,15-18H,9-10H2 808.0;448.0;1324.0 2 91.0543:[c]1[c]c([c][c][c]1)[C];109.0642:[c]1[c]c([c][c]c1[O])[C];165.0879:[c]1[c]c([c][c]c1[O])[C][C]([C][c])[O] 244.109944372 CNP0316812 C15H16O3 91.0543:[C7H5+H]+H+;109.0642:[C7H7O+H]+H+;165.0879:[C10H11O2+H]+H+ UHFFFAOYSA CJJQLHLEWQGHMJ 57.7711065453455 91.0543_463.8;109.0642_142.7;165.0879_160.6 3 26 1063 1063_CNP0316812 0.0010406316449988577 0.3543471506271199 InChI=1S/C10H16N2O5/c1-17-9-6(11)2-10(16,5-13)3-7(9)12-4-8(14)15/h11-13,16H,2-5H2,1H3,(H,14,15) 765.0;796.0 2 87.0437:C([C])([C])([C][O])[O];169.049:C1([C]C([C]C(=C1[O])[N])([C][O])[O])=[N] 244.105921612 CNP0407369 C10H16N2O5 87.0437:[C4H8O2-H]+;169.049:[C7H10N2O3-H]+ UHFFFAOYSA AJGGWXHQTXRTPE 56.83945994632043 87.0437_271.2;169.049_296.1 2 26 1063 1063_CNP0407369 0.0010071008606855674 0.3402653278486304 InChI=1S/C15H16O3/c1-10(9-16)2-3-12-6-11-4-5-14(17)7-13(11)8-15(12)18/h2,4-6,8,16,18H,3,7,9H2,1H3 1684.0;2384.0;1324.0;1572.0 2 91.0543:[C]([C]=C([C])[C])[c][c];107.0014:[c]([C]C([C])=O)[c][c][O];109.0642:[C]([C]=C([C])[C][O])[c][c];165.0879:[C]([C]=C([C])[C][O])c([c])c([c][c])[O] 244.109944372 CNP0090495 C15H16O3 91.0543:[C7H8-H]+;107.0014:[C6H5O2-2H]+;109.0642:[C7H10O-H]+;165.0879:[C10H12O2]+H+ UHFFFAOYSA BNKPLHIVTXAWFZ 54.58064905882609 91.0543_463.8;107.0014_264.0;109.0642_142.7;165.0879_160.6 4 26 1063 1063_CNP0090495 0.001018777732973961 0.3375306117520263 InChI=1S/C15H16O3/c16-9-8-12-4-6-14(7-5-12)18-15-3-1-2-13(10-15)11-17/h1-7,10,16-17H,8-9,11H2 1784.0;708.0;2648.0;460.0 2 87.0437:[c]([c][c][O])[C][O];91.0543:[c]1[c]c([c][c][c]1)[C];107.0014:[c]([c]c([c])O[c])[C][O];109.0642:[c]1[c][c][c][c]c1[C][O] 244.109944372 CNP0356213 C15H16O3 87.0437:[C4H4O2+2H]+H+;91.0543:[C7H6]+H+;107.0014:[C6H5O2-2H]+;109.0642:[C7H7O+H]+H+ UHFFFAOYSA QCOUCGXKBLJMEO 54.14198379578563 87.0437_271.2;91.0543_463.8;107.0014_264.0;109.0642_142.7 4 26 1063 1063_CNP0356213 0.0010047044388937047 0.3221945431082825 InChI=1S/C15H16O3/c1-18-13-4-2-3-11(9-13)5-6-12-7-8-14(16)15(17)10-12/h2-4,7-10,16-17H,5-6H2,1H3 808.0;448.0;2548.0 2 91.0543:[c]1[c][c][c][c]c1[C];109.0642:[c]1[c][c]c([c][c]1)O[C];165.0879:[C]([C][c][c]c([c])O[C])[c][c][c][O] 244.109944372 CNP0184896 C15H16O3 91.0543:[C7H5+H]+H+;109.0642:[C7H7O+H]+H+;165.0879:[C10H11O2+H]+H+ UHFFFAOYSA YUVBDEAQIYNGSK 51.68198416585385 91.0543_463.8;109.0642_142.7;165.0879_160.6 3 26 1063 1063_CNP0184896 0.001025989664136254 0.3221945431082825 InChI=1S/C15H16O3/c1-18-15-4-2-3-11(9-15)5-6-12-7-13(16)10-14(17)8-12/h2-4,7-10,16-17H,5-6H2,1H3 808.0;448.0;2548.0 2 91.0543:[c]1[c][c][c][c]c1[C];109.0642:[c]1[c][c]c([c][c]1)O[C];165.0879:[C]([C][c][c]c([c])O[C])[c][c][c][O] 244.109944372 CNP0384771 C15H16O3 91.0543:[C7H5+H]+H+;109.0642:[C7H7O+H]+H+;165.0879:[C10H11O2+H]+H+ UHFFFAOYSA JNOLLWPLUCJHQT 51.68198416585385 91.0543_463.8;109.0642_142.7;165.0879_160.6 3 26 1063 1063_CNP0384771 0.0010264969223132486 0.3217032688405958 InChI=1S/C10H16N2O5/c1-5(13)12-6-2-16-10-7(3-17-9(6)10)15-4-8(11)14/h6-7,9-10H,2-4H2,1H3,(H2,11,14)(H,12,13) 908.0;1113.0 2 87.0437:[C]1[C]O[C][C]1[O];169.049:[C]1([C]O[C]2[C]([C]O[C]12)[O])N=[C][O] 244.105921612 CNP0037472 C10H16N2O5 87.0437:[C4H5O2+H]+H+;169.049:[C7H9NO4-2H]+ UHFFFAOYSA VVSZIIUXNFMVAR 51.60318075509855 87.0437_271.2;169.049_296.1 2 26 1063 1063_CNP0037472 0.0009781248165485615 0.3203052894802899 InChI=1S/C15H16O3/c1-18-15-6-4-11(5-7-15)2-3-12-8-13(16)10-14(17)9-12/h4-10,16-17H,2-3H2,1H3 808.0;448.0;2648.0 2 91.0543:[c]1[c]c([C])[c][c][c]1;109.0642:[c]1[c][c][c][c]c1O[C];165.0879:[C]([C]c([c])[c])[c][c]c([c][c][O])[O] 244.109944372 CNP0254590 C15H16O3 91.0543:[C7H5+H]+H+;109.0642:[C7H7O+H]+H+;165.0879:[C10H10O2+2H]+H+ UHFFFAOYSA IESUMHOMOBBTGP 51.3789362770062 91.0543_463.8;109.0642_142.7;165.0879_160.6 3 26 1063 1063_CNP0254590 0.0010252297866529525 0.2886096559309759 InChI=1S/C15H16O3/c1-18-12-2-3-13-10(8-12)9-15(14(13)17)6-4-11(16)5-7-15/h2-3,8H,4-7,9H2,1H3 1256.0;796.0;2020.0 2 91.0543:[c]1[c][c][c]c([C])[c]1;109.0642:[C]1[C]C([C][C][C]1[C])=O;165.0879:[C]([C]C([C])=O)C([C])([C])C([c][c])=O 244.109944372 CNP0059183 C15H16O3 91.0543:[C7H4+2H]+H+;109.0642:[C7H10O-H]+;165.0879:[C10H11O2+H]+H+ UHFFFAOYSA ZFSUWFPOEAUCHE 46.29476192874039 91.0543_463.8;109.0642_142.7;165.0879_160.6 3 26 1063 1063_CNP0059183 0.0010046399866299063 0.2580689566992504 InChI=1S/C10H16N2O5/c1-2-6(5-13)4-12-9(15)8(14)3-7(11)10(16)17/h2,4,7-8,13-14H,1,3,5,11H2,(H,12,15)(H,16,17) 896.0 2 169.049:[C](=[C]N=C([C]([C][C][N])[O])[O])[C][O] 244.105921612 CNP0415627 C10H16N2O5 169.049:[C7H11N2O3-2H]+ UHFFFAOYSA VYDAYIZJJUOQMT 41.3958461405308 169.049_296.1 1 26 1063 1063_CNP0415627 0.000929737972842158 0.2560564409731027 InChI=1S/C15H16O3/c1-9-8-11-6-5-7-12(17-3)14(11)15(18-4)13(9)10(2)16/h5-8H,1-4H3 1836.0;1784.0;1772.0 2 91.0543:[c]([c][c])[c][c][c][C];109.0642:c([C])([c])c(C([C])=O)[c];165.0879:c1([C])[c][c]c([c]O[C])c([c]1)O[C] 244.109944372 CNP0353275 C15H16O3 91.0543:[C7H7]+;109.0642:[C7H6O+2H]+H+;165.0879:[C10H10O2+2H]+H+ UHFFFAOYSA CVPYOJRRUZFCDK 41.0730262538596 91.0543_463.8;109.0642_142.7;165.0879_160.6 3 26 1063 1063_CNP0353275 0.0009588818655888326 0.2182280418512514 InChI=1S/C15H16O3/c16-10-9-15(11-1-5-13(17)6-2-11)12-3-7-14(18)8-4-12/h1-8,15-18H,9-10H2 896.0;1324.0 2 109.0642:[c]1[c]c([c][c]c1[O])[C];165.0879:[c]1[c]c([c][c]c1[O])[C]([C][C][O])[c] 244.109944372 CNP0135309 C15H16O3 109.0642:[C7H6O+2H]+H+;165.0879:[C10H11O2+H]+H+ UHFFFAOYSA ZBCPVHBHAIZOPO 35.00511863017874 109.0642_142.7;165.0879_160.6 2 26 1063 1063_CNP0135309 0.000915490946587461 0.2020560692660636 InChI=1S/C10H16N2O5/c1-5-2-3-17-9(5)12-8(14)7(13)4-6(11)10(15)16/h2,6-7,9,13H,3-4,11H2,1H3,(H,12,14)(H,15,16) 1508.0 2 169.049:[C]([C])O[C]N=C([C]([C][C][N])[O])[O] 244.105921612 CNP0122278 C10H16N2O5 169.049:[C7H11N2O3-2H]+ UHFFFAOYSA UBUUPWLVDKDQNO 32.411034872536064 169.049_296.1 1 26 1063 1063_CNP0122278 0.0008862202901055264 0.1734385407191301 InChI=1S/C13H15N3O2/c1-9-7-10(2)16(15-9)8-14-12-5-3-11(4-6-12)13(17)18/h3-7,14H,8H2,1-2H3,(H,17,18)/p-1 1324.0;653.0 2 107.0014:[c][c]c([c][c])C([O-])=O;109.0642:[c]1[c]c([C])n([C][N])n1 244.10915026791 CNP0276207 C13H14N3O2- 107.0014:[C6H4O2-H]+;109.0642:[C5H7N3]+ UHFFFAOYSA CNKABRURYDJZAR 27.820607477459344 107.0014_264.0;109.0642_142.7 2 26 1063 1063_CNP0276207 0.0008573568172403295 1.0 InChI=1S/C15H16O3/c1-8-4-9-12(7-18-14(9)17)13(16)11-6-15(2,3)5-10(8)11/h4H,5-7H2,1-3H3 696.0;1492.0;796.0;696.0;1044.0;2020.0;1060.0;696.0 2 91.0536:c([C])([c])c([C])[c][C];93.0703:[c]1[C]C([C])([C])[C][c]1;95.086:[c]1[C]C([C])([C])[C][c]1;107.0022:[c][c]c1[c][C]OC1=O;120.9813:c1([C]OC([c]1)=O)c([c])=O;123.1172:[c]([C])c1[C]C([C])([C])[C][c]1;135.1166:c([C])([c])c1[C]C([C])([C])[C][c]1;175.0268:c1([C])[c]c2c([C]OC2=O)c([c][c]1)=O 244.109944372 CNP0180117 C15H16O3 91.0536:[C7H8-H]+;93.0703:[C7H10-H]+;95.086:[C7H10]+H+;107.0022:[C6H3O2]+;120.9813:[C6H2O3-H]+;123.1172:[C9H13+H]+H+;135.1166:[C10H14]+H+;175.0268:[C10H6O3]+H+ UHFFFAOYSA LRDFOPNJXHWGGG 135.02395964245167 91.0536_352.6;93.0703_141.0;95.086_202.7;107.0022_411.4;120.9813_129.3;123.1172_117.5;135.1166_238.0;175.0268_141.0 8 25 1262 1262_CNP0180117 1.0 0.9694916759940412 InChI=1S/C15H16O3/c1-8-4-9-12(7-18-14(9)17)13(16)11-6-15(2,3)5-10(8)11/h4-5,11H,6-7H2,1-3H3 960.0;1492.0;796.0;696.0;1044.0;1856.0;1060.0;696.0 2 91.0536:C([C])(=[C])C(=[C])[C][C];93.0703:[C]1=[C]C([C])([C])[C][C]1;95.086:[C]1=[C]C([C])([C])[C][C]1;107.0022:[C]=[C]C1=[C][C]OC1=O;120.9813:C=1([C]OC([C]1)=O)C([C])=O;123.1172:[C]([C])C1=[C]C([C])([C])[C][C]1;135.1166:C([C])(=[C])C1=[C]C([C])([C])[C][C]1;175.0268:C1([C])=[C]C2=C([C]OC2=O)C([C][C]1)=O 244.109944372 CNP0318016 C15H16O3 91.0536:[C7H8-H]+;93.0703:[C7H10-H]+;95.086:[C7H10]+H+;107.0022:[C6H3O2]+;120.9813:[C6H3O3-2H]+;123.1172:[C9H13+H]+H+;135.1166:[C10H14]+H+;175.0268:[C10H7O3]+ UHFFFAOYSA JEUTXODKWSFEIV 130.90460493311224 91.0536_352.6;93.0703_141.0;95.086_202.7;107.0022_411.4;120.9813_129.3;123.1172_117.5;135.1166_238.0;175.0268_141.0 8 25 1262 1262_CNP0318016 0.005770477904208625 0.8984239201009786 InChI=1S/C15H16O3/c1-4-5-6-7-11-10(3)13(16)12-9(2)8-18-15(12)14(11)17/h4-5,8H,6-7H2,1-3H3 348.0;1244.0;1044.0;1144.0;796.0;1044.0;1639.0 2 91.0536:[C](=[C])[C][C][C]=[C][C];93.0703:[C](=[C])[C][C][C]=[C][C];95.086:[C](=[C])[C][C][C]=[C][C];107.0022:c1([C])[c]o[c]c1[C]=O;120.9813:[c]1[c]oc(c1[C]=O)[C]=O;123.1172:[C]([C])=[C][C][C]C(=[C][C])[C];175.0268:c1([C])[c]oc2c1C(C([C])=[C]C2=O)=O 244.109944372 CNP0262478 C15H16O3 91.0536:[C7H9-2H]+;93.0703:[C7H9]+;95.086:[C7H9+H]+H+;107.0022:[C6H4O2-H]+;120.9813:[C6HO3]+;123.1172:[C9H12+2H]+H+;175.0268:[C10H7O3]+ UHFFFAOYSA GKCCDKCMOMUYMA 121.30875512952775 91.0536_352.6;93.0703_141.0;95.086_202.7;107.0022_411.4;120.9813_129.3;123.1172_117.5;175.0268_141.0 7 25 1262 1262_CNP0262478 0.005475764771385878 0.874059574629073 InChI=1S/C15H16O3/c1-8-9-4-5-18-14(17)11(9)6-10-12(8)7-15(2,3)13(10)16/h6H,4-5,7H2,1-3H3 2384.0;1144.0;2032.0;1920.0;1920.0;1672.0;2020.0;1932.0;2032.0 2 87.0447:[C]([C][c])O[C]=O;91.0536:[C][C]c([c][C])[c][c];93.0703:[c]([c])[c][C][C]([C])[C];95.086:[c]([C])[c][C][C]([C])[C];107.0022:[C]1[C]c([c])[c]C(=O)O1;123.1172:c([C])([c][C])[c][C][C]([C])[C];135.1166:[C][C][c]c([C])[c][C][C]([C])[C];153.127:[C]([C][c]c([C])[c][C][C]([C])[C])[O];175.0268:[C]1[C]c2[c][c]c([c]c2C(=O)O1)[C]=O 244.109944372 CNP0331261 C15H16O3 87.0447:[C4H4O2+2H]+H+;91.0536:[C7H8-H]+;93.0703:[C7H9]+;95.086:[C7H11]+;107.0022:[C6H4O2-H]+;123.1172:[C9H13+H]+H+;135.1166:[C10H15]+;153.127:[C10H15O+H]+H+;175.0268:[C10H5O3+H]+H+ UHFFFAOYSA VUAIYBIBQXIJKV 118.01898472981443 87.0447_144.0;91.0536_352.6;93.0703_141.0;95.086_202.7;107.0022_411.4;123.1172_117.5;135.1166_238.0;153.127_249.8;175.0268_141.0 9 25 1262 1262_CNP0331261 0.005820814139863861 0.8683644294729427 InChI=1S/C15H16O3/c1-5-15(2,3)12-8-10-6-7-11(17-4)9-13(10)18-14(12)16/h5-9H,1H2,2-4H3 2396.0;348.0;1915.0;796.0;696.0;1068.0;2384.0 2 87.0447:[c]([c][c]o)O[C];91.0536:[C](=[C])C([C])([C])[c][c];93.0703:[C](=[C])C([C])([C])[c][c];95.086:[C](=[C])C([C])([C])[c][c];107.0022:[c]1[c][c]c([c]c1[O])o;135.1166:[C](=[C])C([C])([C])[c][c][c][c][c];175.0268:[c]1[c]c2[c][c]c(=O)oc2[c]c1O[C] 244.109944372 CNP0151467 C15H16O3 87.0447:[C4H4O2+2H]+H+;91.0536:[C7H9-2H]+;93.0703:[C7H10-H]+;95.086:[C7H10]+H+;107.0022:[C6H3O2]+;135.1166:[C10H12+2H]+H+;175.0268:[C10H7O3]+ UHFFFAOYSA BTXKAWICQLJRID 117.2500036800952 87.0447_144.0;91.0536_352.6;93.0703_141.0;95.086_202.7;107.0022_411.4;135.1166_238.0;175.0268_141.0 7 25 1262 1262_CNP0151467 0.005381167843345069 0.8668517992833676 InChI=1S/C15H16O3/c1-8-7-18-14-11(8)6-15(3)9(2)4-10(16)5-12(15)13(14)17/h5,7,9H,4,6H2,1-3H3 1656.0;1492.0;1392.0;796.0;2020.0;1639.0;2051.0;2151.0 2 93.0703:[C]([C])C([C])([C])[C]=[C];95.086:[C]([C])C([C])([C])[C]=[C];107.0022:c1([C])[c]oc([c]1)[C]=O;120.9813:[C]([C]=[C]C([c]o[c])=O)=O;123.1172:[C]1([C])[C][C][C]=[C]C1([C])[C];135.1166:c([C])([c])[c][C][C]([C])[C]([C])[C];153.127:c([C])([c]o)[c][C][C]([C])[C]([C])[C];175.0268:[c]([C])[c]c(C([C]=[C]C([C])=O)=O)o[c] 244.109944372 CNP0425899 C15H16O3 93.0703:[C7H10-H]+;95.086:[C7H10]+H+;107.0022:[C6H4O2-H]+;120.9813:[C6H2O3-H]+;123.1172:[C9H12+2H]+H+;135.1166:[C10H15]+;153.127:[C10H15O+H]+H+;175.0268:[C10H7O3]+ UHFFFAOYSA RQQZTSDDGPRUER 117.04576236242404 93.0703_141.0;95.086_202.7;107.0022_411.4;120.9813_129.3;123.1172_117.5;135.1166_238.0;153.127_249.8;175.0268_141.0 8 25 1262 1262_CNP0425899 0.005400948546548365 0.8499511447984299 InChI=1S/C15H16O3/c1-7(2)9-5-12(16)11-6-18-15-13(11)10(9)4-8(3)14(15)17/h4,6-7,9,17H,5H2,1-3H3 696.0;2184.0;2184.0;1920.0;2020.0;2184.0;2184.0;2284.0 2 93.0703:[C]([C])([C])[C]c([c])[c];95.086:[C]([C])([C])[C]([C])[c][c];107.0022:c1([c]o[c][c]1)C([C])=O;120.9813:c1([c]oc([c]1)[c][O])[C]=O;123.1172:[C]([C])([C])[C]([C])[c][c][c][C];135.1166:[C]([C])([C])[C]([C])c([c][c][C])[c];153.127:[C]([C])([C])[C]([C])[c][c]c([C])[c][O];175.0268:c1([C])[c][c]c2c([c]oc2c1[O])[C]=O 244.109944372 CNP0170056 C15H16O3 93.0703:[C7H9]+;95.086:[C7H11]+;107.0022:[C6H3O2]+;120.9813:[C6H2O3-H]+;123.1172:[C9H14]+H+;135.1166:[C10H14]+H+;153.127:[C10H15O+H]+H+;175.0268:[C10H6O3]+H+ UHFFFAOYSA YZLPKNSDAQJRQW 114.7637690733188 93.0703_141.0;95.086_202.7;107.0022_411.4;120.9813_129.3;123.1172_117.5;135.1166_238.0;153.127_249.8;175.0268_141.0 8 25 1262 1262_CNP0170056 0.005381708597012345 0.8454773727725858 InChI=1S/C15H16O3/c1-8-4-11(16)5-10-6-13-12(7-15(8,10)3)9(2)14(17)18-13/h5-6,8H,4,7H2,1-3H3 1044.0;1856.0;1656.0;1656.0;796.0;1492.0;1392.0;1803.0 2 91.0536:[C]([C])[C]([C])C(=[C])[C];93.0703:[C]([C])[C]([C])C(=[C])[C];95.086:[C]([C])([C])[C]([C])[C][C];107.0022:C1([C])=[C]C(=[C])OC1=O;120.9813:[C](=[C][C]=O)[C]=[C]O[C]=O;123.1172:[C]([C])([C])[C]([C])[C][C]=[C][C];135.1166:[C]1([C])[C][C][C]=C([C])C1([C])[C];175.0268:C1([C])=[C]C(=[C][C]=[C]C([C])=O)OC1=O 244.109944372 CNP0420585 C15H16O3 91.0536:[C7H9-2H]+;93.0703:[C7H9]+;95.086:[C7H11]+;107.0022:[C6H4O2-H]+;120.9813:[C6H2O3-H]+;123.1172:[C9H14]+H+;135.1166:[C10H13+H]+H+;175.0268:[C10H7O3]+ UHFFFAOYSA UUHIOHRKWZKCRA 114.1597026598517 91.0536_352.6;93.0703_141.0;95.086_202.7;107.0022_411.4;120.9813_129.3;123.1172_117.5;135.1166_238.0;175.0268_141.0 8 25 1262 1262_CNP0420585 0.005394662182330027 0.829795659783841 InChI=1S/C15H16O3/c1-8-9-4-5-18-14(17)12(9)13(16)11-7-15(2,3)6-10(8)11/h4-5,16H,6-7H2,1-3H3 696.0;1932.0;1324.0;1224.0;1784.0;1572.0;1324.0;1784.0 2 91.0536:[c][c][c]c([C])[c][C];93.0703:[c]1[C]C([C])([C])[C][c]1;95.086:[c]1[C]C([C])([C])[C][c]1;102.9701:[c]1[c][c]c([c])c(=O)o1;107.0022:[c]1[c]c([c])[c]c(=O)o1;123.1172:[c]([C])c1[C]C([C])([C])[C][c]1;135.1166:[c]([C])c1[C]C([C])([C])[C]c1[c];175.0268:[c]1[c]c2c([C])[c][c]c(c2c(=O)o1)[O] 244.109944372 CNP0277054 C15H16O3 91.0536:[C7H7]+;93.0703:[C7H10-H]+;95.086:[C7H10]+H+;102.9701:[C6HO2-2H]+;107.0022:[C6H2O2]+H+;123.1172:[C9H13+H]+H+;135.1166:[C10H12+2H]+H+;175.0268:[C10H6O3]+H+ UHFFFAOYSA PKEYQFBXSBAZRB 112.0422956781349 91.0536_352.6;93.0703_141.0;95.086_202.7;102.9701_123.4;107.0022_411.4;123.1172_117.5;135.1166_238.0;175.0268_141.0 8 25 1262 1262_CNP0277054 0.005333736658387716 0.8220327630969525 InChI=1S/C15H16O3/c1-10(2)3-4-11-5-7-14(16)13-9-18-15(17)8-6-12(11)13/h3,5-8,16H,4,9H2,1-2H3 2396.0;348.0;1672.0;1324.0;1224.0;1324.0;2384.0 2 87.0447:[c]([C][O])c([c])[O];91.0536:[C]([C]=[C][C])[c][c][c];93.0703:[C]([C]=C([C])[C])[c][c];95.086:[C]([C]=C([C])[C])[c][c];107.0022:[C]1=[C][c][c][C]OC1=O;135.1166:[C]([C]=C([C])[C])c([c][c])[c][C];175.0268:[c]1[c][c]c2[C]=[C]C(=O)O[C]c2c1[O] 244.109944372 CNP0116152 C15H16O3 87.0447:[C4H4O2+2H]+H+;91.0536:[C7H8-H]+;93.0703:[C7H10-H]+;95.086:[C7H10]+H+;107.0022:[C6H4O2-H]+;135.1166:[C10H12+2H]+H+;175.0268:[C10H7O3]+ UHFFFAOYSA IYXDBCJKVRFOBV 110.99411862917594 87.0447_144.0;91.0536_352.6;93.0703_141.0;95.086_202.7;107.0022_411.4;135.1166_238.0;175.0268_141.0 7 25 1262 1262_CNP0116152 0.005322244888474225 0.8207093919168537 InChI=1S/C15H16O3/c1-9-5-4-6-10(2)14(17)15-13(12(16)7-9)11(3)8-18-15/h6,8H,1,4-5,7H2,2-3H3 796.0;1244.0;796.0;696.0;796.0;1044.0;1639.0 2 91.0536:[C]([C][C]=[C])C(=[C])[C];93.0703:[C]([C][C]=[C][C])[C]=[C];95.086:[C]([C][C]=[C][C])[C]=[C];107.0022:c1([C])[c]o[c]c1[C]=O;120.9813:[c]1[c]oc(c1[C]=O)[C]=O;123.1172:[C]([C][C]=C([C])[C])C(=[C])[C];175.0268:C([C])(=[C])C(c1c(c([C])[c]o1)[C]=O)=O 244.109944372 CNP0232663 C15H16O3 91.0536:[C7H9-2H]+;93.0703:[C7H10-H]+;95.086:[C7H10]+H+;107.0022:[C6H4O2-H]+;120.9813:[C6HO3]+;123.1172:[C9H12+2H]+H+;175.0268:[C10H8O3-H]+ UHFFFAOYSA KELZYRMOEAISJM 110.8154318123623 91.0536_352.6;93.0703_141.0;95.086_202.7;107.0022_411.4;120.9813_129.3;123.1172_117.5;175.0268_141.0 7 25 1262 1262_CNP0232663 0.00526531959148572 0.8124707375583379 InChI=1S/C15H16O3/c1-9-4-3-5-15(2)7-13-10(6-12(9)15)11(8-16)14(17)18-13/h4,6-7,16H,3,5,8H2,1-2H3 796.0;1408.0;1308.0;1508.0;1056.0;2120.0;1060.0 2 91.0536:[C]=1[C][C][C]([C])[C][C]1;93.0703:[C]=1[C][C][C]([C])[C][C]1;95.086:[C]=1[C][C][C]([C])[C][C]1;107.0022:C1([C])=[C]C(=[C])OC1=O;123.1172:[C]([C])C([C])([C])C(=[C])[C][C];135.1166:[C]=1[C][C]C([C])([C])C(=[C])C1[C];175.0268:C1=2[C]=[C][C]([C])[C]=C1OC(C2[C][O])=O 244.109944372 CNP0073576 C15H16O3 91.0536:[C7H8-H]+;93.0703:[C7H8]+H+;95.086:[C7H8+2H]+H+;107.0022:[C6H2O2]+H+;123.1172:[C9H12+2H]+H+;135.1166:[C10H13+H]+H+;175.0268:[C10H8O3-H]+ UHFFFAOYSA OHGVSCLRXBJPHP 109.70301607874995 91.0536_352.6;93.0703_141.0;95.086_202.7;107.0022_411.4;123.1172_117.5;135.1166_238.0;175.0268_141.0 7 25 1262 1262_CNP0073576 0.005205879756542349 0.806075500702494 InChI=1S/C15H16O3/c1-10-4-3-6-15(2)12(10)8-13(16)18-14(15)11-5-7-17-9-11/h4-5,7-9,14H,3,6H2,1-2H3 796.0;1408.0;1308.0;1508.0;1244.0;1520.0;1156.0 2 91.0536:[C]=1[C][C][C]([C])[C][C]1;93.0703:[C]=1[C][C][C]([C])[C][C]1;95.086:[C]=1[C][C][C]([C])[C][C]1;107.0022:[C]1=[C]C(=O)O[C][C]1[C];123.1172:[C]=1[C][C]C([C])([C]C1[C])[C];135.1166:[C]=1[C][C]C([C])(C(=[C])C1[C])[C];175.0268:[c]1[c]c([c]o1)[C]2[C]([C])[C]=[C]C(=O)O2 244.109944372 CNP0123158 C15H16O3 91.0536:[C7H8-H]+;93.0703:[C7H8]+H+;95.086:[C7H8+2H]+H+;107.0022:[C6H5O2-2H]+;123.1172:[C9H12+2H]+H+;135.1166:[C10H13+H]+H+;175.0268:[C10H8O3-H]+ UHFFFAOYSA PFXGEOGHUCCQPU 108.83950587562258 91.0536_352.6;93.0703_141.0;95.086_202.7;107.0022_411.4;123.1172_117.5;135.1166_238.0;175.0268_141.0 7 25 1262 1262_CNP0123158 0.005231428284516376 0.7970071871248792 InChI=1S/C15H16O3/c1-9(2)7-8-12-13(16)10-5-3-4-6-11(10)14(17)15(12)18/h3-7,12,15,18H,8H2,1-2H3 1144.0;348.0;1256.0;1056.0;1156.0;1920.0;1772.0 2 87.0447:[C]([C])([C]=O)[C][O];91.0536:[C]([C]=C([C])[C])[C][C];93.0703:[C]([C]=C([C])[C])[C][C];95.086:[C]([C]=C([C])[C])[C][C];107.0022:[c]([c])c([c][C]=O)[C]=O;120.9813:[c]1[c]C([C][C](C1=O)[O])=O;175.0268:[c]1[c][c]c2c([c]1)C([C]([C]C2=O)[O])=O 244.109944372 CNP0311281 C15H16O3 87.0447:[C4H5O2+H]+H+;91.0536:[C7H9-2H]+;93.0703:[C7H9]+;95.086:[C7H9+H]+H+;107.0022:[C6H2O2]+H+;120.9813:[C6H3O3-2H]+;175.0268:[C10H7O3]+ UHFFFAOYSA SIUGQQMOYSVTAT 107.61506626909362 87.0447_144.0;91.0536_352.6;93.0703_141.0;95.086_202.7;107.0022_411.4;120.9813_129.3;175.0268_141.0 7 25 1262 1262_CNP0311281 0.005373511984839866 0.7924131884521347 InChI=1S/C15H16O3/c1-6-15(5)11(8(2)3)12(16)10-9(4)7-18-13(10)14(15)17/h6-7,11H,1-2H2,3-5H3 796.0;1244.0;1044.0;1144.0;796.0;1044.0;1639.0 2 91.0536:[C](=[C])[C]([C])[C][C]=[C];93.0703:[C](=[C])[C]([C])[C][C]=[C];95.086:[C](=[C])[C]([C])[C][C]=[C];107.0022:c1([C])[c]oc([c]1)[C]=O;120.9813:[c]1[c]oc(c1[C]=O)[C]=O;123.1172:[C](=[C])[C]([C])[C](C(=[C])[C])[C];175.0268:c1([C])[c]oc2c1C([C][C]([C])C2=O)=O 244.109944372 CNP0132885 C15H16O3 91.0536:[C7H9-2H]+;93.0703:[C7H9]+;95.086:[C7H9+H]+H+;107.0022:[C6H4O2-H]+;120.9813:[C6HO3]+;123.1172:[C9H12+2H]+H+;175.0268:[C10H8O3-H]+ UHFFFAOYSA RLWUPZZWFFGPKU 106.99476637770748 91.0536_352.6;93.0703_141.0;95.086_202.7;107.0022_411.4;120.9813_129.3;123.1172_117.5;175.0268_141.0 7 25 1262 1262_CNP0132885 0.005176756279704745 0.7881903239655299 InChI=1S/C15H16O3/c1-9(2)4-5-11-13-8-10(3)18-15(17)12(13)6-7-14(11)16/h4,6-8,16H,5H2,1-3H3 348.0;1684.0;1584.0;1784.0;1324.0;1684.0 2 91.0536:[C]([C]=C([C])[C])[c][c];93.0703:[C]([C]=C([C])[C])[c][c];95.086:[C]([C]=C([C])[C])[c][c];107.0022:c1([C])[c][c][c]c(=O)o1;135.1166:[C]([C]=C([C])[C])[c][c][c][c][C];175.0268:[c]1[c]c2c([c]c([C])oc2=O)[c]c1[O] 244.109944372 CNP0353623 C15H16O3 91.0536:[C7H8-H]+;93.0703:[C7H8]+H+;95.086:[C7H8+2H]+H+;107.0022:[C6H4O2-H]+;135.1166:[C10H13+H]+H+;175.0268:[C10H7O3]+ UHFFFAOYSA XQHROGLHTXIFIR 106.42457849369262 91.0536_352.6;93.0703_141.0;95.086_202.7;107.0022_411.4;135.1166_238.0;175.0268_141.0 6 25 1262 1262_CNP0353623 0.005131138558479025 0.7670326175414419 InChI=1S/C15H16O3/c1-9(2)7-8-15-13(17)11-6-4-3-5-10(11)12(16)14(15)18-15/h3-7,12,14,16H,8H2,1-2H3 1144.0;348.0;1639.0;1516.0;1416.0;2020.0;1772.0 2 87.0447:[C]1([C][O])[C]([C])O1;91.0536:[c]1[c][c][c]c([c]1)[C];93.0703:[C]([C]=C([C])[C])[C][C];95.086:[C]([C]=C([C])[C])[C][C];107.0022:[c]([c])c([c][C][O])[C]=O;120.9813:[c]1[c][C]([C]2[C](C1=O)O2)[O];175.0268:[c]1[c][c]c2c([c]1)C([C]3[C]([C]2[O])O3)=O 244.109944372 CNP0108472 C15H16O3 87.0447:[C4H5O2+H]+H+;91.0536:[C7H4+2H]+H+;93.0703:[C7H10-H]+;95.086:[C7H10]+H+;107.0022:[C6H4O2-H]+;120.9813:[C6H3O3-2H]+;175.0268:[C10H7O3]+ UHFFFAOYSA XOJSFUHFZHGNKT 103.56778119535971 87.0447_144.0;91.0536_352.6;93.0703_141.0;95.086_202.7;107.0022_411.4;120.9813_129.3;175.0268_141.0 7 25 1262 1262_CNP0108472 0.005324819407225338 0.7526802165060212 InChI=1S/C15H16O3/c1-10(2)8-9-12-14(17-3)11-6-4-5-7-13(11)18-15(12)16/h4-8H,9H2,1-3H3 348.0;1156.0;1056.0;1256.0;1672.0;1772.0 2 91.0536:[C]([C]=C([C])[C])[c][c];93.0703:[C]([C]=C([C])[C])[c][c];95.086:[C]([C]=C([C])[C])[c][c];107.0022:[c]([c][c])[c][c]oc=O;120.9813:[c]1[c]c([c]c(=O)o1)O[C];175.0268:[c]1[c][c]c2c([c]1)oc([c]c2O[C])=O 244.109944372 CNP0315904 C15H16O3 91.0536:[C7H8-H]+;93.0703:[C7H8]+H+;95.086:[C7H8+2H]+H+;107.0022:[C6H4O2-H]+;120.9813:[C6H3O3-2H]+;175.0268:[C10H7O3]+ UHFFFAOYSA OZPSELDHIUVUJA 101.6298631771808 91.0536_352.6;93.0703_141.0;95.086_202.7;107.0022_411.4;120.9813_129.3;175.0268_141.0 6 25 1262 1262_CNP0315904 0.005031647815479278 0.7512569693773243 InChI=1S/C15H16O3/c1-9-4-3-5-11-7-13(18-15(11)16)14-10(2)8-17-12(14)6-9/h4,7-8,13H,3,5-6H2,1-2H3 2132.0;796.0;1656.0;1756.0;1604.0;2151.0;1604.0;2382.0 2 87.0447:[C]([C])[C]C(=O)[O];93.0703:[C]([C][C][C]=[C])=[C][C];95.086:[C]([C][C][C]=[C])=[C][C];107.0022:c1([C])[c]o[c]c1[C][O];120.9813:[C]1=[C][C]([c][c]o)OC1=O;123.1172:[C]([C][C][C]=[C][C])=C([C])[C];135.1166:[C]([C])=C([C])[C][c][c]c([C])[c];175.0268:c1([C])[c]o[c]c1[C]2[C]=C([C])C(=O)O2 244.109944372 CNP0185184 C15H16O3 87.0447:[C4H4O2+2H]+H+;93.0703:[C7H9]+;95.086:[C7H9+H]+H+;107.0022:[C6H5O2-2H]+;120.9813:[C6H2O3-H]+;123.1172:[C9H12+2H]+H+;135.1166:[C10H12+2H]+H+;175.0268:[C10H8O3-H]+ UHFFFAOYSA LWCKQMHMTSRRAA 101.4376907143144 87.0447_144.0;93.0703_141.0;95.086_202.7;107.0022_411.4;120.9813_129.3;123.1172_117.5;135.1166_238.0;175.0268_141.0 8 25 1262 1262_CNP0185184 0.005094295886358578 0.745981769764174 InChI=1S/C15H16O3/c1-7-4-5-10-9(3)13(16)15-12(8(2)6-18-15)14(17)11(7)10/h6,9-10H,4-5H2,1-3H3 1244.0;1308.0;1044.0;1144.0;796.0;1044.0;1639.0 2 91.0536:[C]1[C][C]=[C][C]1[C][C];93.0703:[C]1[C][C]=[C][C]1[C][C];95.086:[C]1[C][C]=[C][C]1[C][C];107.0022:c1([C])[c]oc([c]1)[C]=O;120.9813:[c]1[c]oc(c1[C]=O)[C]=O;123.1172:[C]1[C]C([C])=C([C]1[C][C])[C];175.0268:[c]1[c]oc2c1C([C][C][C]([C])C2=O)=O 244.109944372 CNP0322719 C15H16O3 91.0536:[C7H9-2H]+;93.0703:[C7H9]+;95.086:[C7H9+H]+H+;107.0022:[C6H4O2-H]+;120.9813:[C6HO3]+;123.1172:[C9H12+2H]+H+;175.0268:[C10H6O3]+H+ UHFFFAOYSA JREPATBWOYVYLR 100.7254123746425 91.0536_352.6;93.0703_141.0;95.086_202.7;107.0022_411.4;120.9813_129.3;123.1172_117.5;175.0268_141.0 7 25 1262 1262_CNP0322719 0.005049246483568481 0.7453638415088233 InChI=1S/C15H16O3/c1-6-8-4-9(8)15(3)5-10(16)11-7(2)14(17)18-13(11)12(6)15/h8-9,12-13H,1,4-5H2,2-3H3 1044.0;1492.0;1144.0;1492.0;1516.0;1244.0;1504.0 2 91.0536:C1(=[C])[C]2[C][C]2[C][C]1;93.0703:C1(=[C])[C]2[C][C]2[C][C]1;95.086:[C](=[C])[C][C]([C])[C][C];107.0022:C([C])(=C([C]=O)[C])[C]=O;120.9813:C([C])(C1=[C]C(=O)O[C]1)=O;135.1166:C1(=[C])[C][C]([C])C([C])([C])[C]1[C];175.0268:C(=[C])([C])[C][C]1C(=C([C])C(=O)O1)[C]=O 244.109944372 CNP0078620 C15H16O3 91.0536:[C7H7]+;93.0703:[C7H7+H]+H+;95.086:[C7H9+H]+H+;107.0022:[C6H4O2-H]+;120.9813:[C6H3O3-2H]+;135.1166:[C10H13+H]+H+;175.0268:[C10H8O3-H]+ UHFFFAOYSA WQYDDKKOUFICFB 100.6419772548301 91.0536_352.6;93.0703_141.0;95.086_202.7;107.0022_411.4;120.9813_129.3;135.1166_238.0;175.0268_141.0 7 25 1262 1262_CNP0078620 0.005135219014836082 0.7323264862608931 InChI=1S/C15H16O3/c1-9-6-14(16)17-13-8-12-10(7-11(9)13)4-5-15(2,3)18-12/h6-8H,4-5H2,1-3H3 708.0;1920.0;2020.0;1944.0;1324.0;2144.0;2196.0 2 91.0536:c([C])([c])[c][c][c][C];93.0703:c([C])([c])[c][c][c][C];95.086:[C]([C][c][c])[C]([C])[C];107.0022:c1([C])[c]c(=O)o[c][c]1;123.1172:[C]([C]c([c])[c][c])[C]([C])[C];135.1166:[C]([C][c][c][c][c][C])[C]([C])[C];175.0268:c1([C])[c]c(=O)oc2[c]c([c][c]c12)[O] 244.109944372 CNP0385409 C15H16O3 91.0536:[C7H7]+;93.0703:[C7H7+H]+H+;95.086:[C7H10]+H+;107.0022:[C6H4O2-H]+;123.1172:[C9H12+2H]+H+;135.1166:[C10H14]+H+;175.0268:[C10H6O3]+H+ UHFFFAOYSA UYWBIHHNIMDFDF 98.88162192598928 91.0536_352.6;93.0703_141.0;95.086_202.7;107.0022_411.4;123.1172_117.5;135.1166_238.0;175.0268_141.0 7 25 1262 1262_CNP0385409 0.005005276481276016 0.7248028733333624 InChI=1S/C15H16O3/c1-6-10(16)4-8-11(6)13-12(7(2)14(17)18-13)9-5-15(8,9)3/h8-9,12-13H,2,4-5H2,1,3H3 1044.0;1856.0;1392.0;1392.0;1756.0;1592.0;1604.0 2 91.0536:[C]([C])([C])C1([C])[C][C]1;93.0703:[C](=[C])[C][C]1[C][C]1[C];95.086:[C]([C])C1([C])[C][C]1[C];107.0022:C1(=[C])[C][C]([C])OC1=O;123.1172:[C]([C])=[C][C]([C])C1([C])[C][C]1;135.1166:[C]([C])=C1[C]C2([C])[C][C]2[C][C]1;175.0268:C1(=[C])[C][C](C2=[C]C([C][C]2)=O)OC1=O 244.109944372 CNP0424997 C15H16O3 91.0536:[C7H9-2H]+;93.0703:[C7H9]+;95.086:[C7H10]+H+;107.0022:[C6H4O2-H]+;123.1172:[C9H12+2H]+H+;135.1166:[C10H12+2H]+H+;175.0268:[C10H7O3]+ UHFFFAOYSA KTTIHIGGDOOVBX 97.86575391769694 91.0536_352.6;93.0703_141.0;95.086_202.7;107.0022_411.4;123.1172_117.5;135.1166_238.0;175.0268_141.0 7 25 1262 1262_CNP0424997 0.00508892287014751 0.7136567504968816 InChI=1S/C15H16O3/c1-7(2)10-6-12(16)9(4)13-11(10)5-8(3)14(17)15(13)18/h5-7,16H,1-4H3 1308.0;1920.0;1836.0;1936.0;1772.0;1672.0;2384.0;2120.0 2 91.0536:[C]([C])=[C][c][c][c][C];93.0703:[C]([C])([C])c([c])[c][C];95.086:[C]([C])([C])c([c])[c][C];102.9701:[C]1=[C][c][c]C(C1=O)=O;107.0022:[C]1=[C][c][c]C(C1=O)=O;123.1172:[C]([C])([C])c([c])[c][C]=[C][C];135.1166:[C]([C])([C])c([c])c([C]=[C][C])[c];175.0268:c1([C])c([c][c]c([C])c1C([C]=O)=O)[O] 244.109944372 CNP0337105 C15H16O3 91.0536:[C7H7]+;93.0703:[C7H9]+;95.086:[C7H9+H]+H+;102.9701:[C6HO2-2H]+;107.0022:[C6HO2+H]+H+;123.1172:[C9H12+2H]+H+;135.1166:[C10H12+2H]+H+;175.0268:[C10H6O3]+H+ UHFFFAOYSA KOFQESNGRISPOR 96.36076027765414 91.0536_352.6;93.0703_141.0;95.086_202.7;102.9701_123.4;107.0022_411.4;123.1172_117.5;135.1166_238.0;175.0268_141.0 8 25 1262 1262_CNP0337105 0.0050132862417594974 0.7112637926404398 InChI=1S/C15H16O3/c1-15(2)8-7-11-13(17)12(16)9-5-3-4-6-10(9)14(11)18-15/h3-6,11,14H,7-8H2,1-2H3 708.0;1639.0;1516.0;1920.0;2032.0;2384.0 2 91.0536:[c]1[c][c]c([c][c]1)[C];95.086:[C]([C][C][C])[C]([C])[C];107.0022:[c]([c])[c][c]C([C]=O)=O;120.9813:[c]1[c]C(C([C][C]1[O])=O)=O;153.127:[c]([c])[c][C]1[C][C][C]C([C])([C])O1;175.0268:[c]1[c][c]c2c([c]1)[C]([C]C(C2=O)=O)[O] 244.109944372 CNP0085679 C15H16O3 91.0536:[C7H4+2H]+H+;95.086:[C7H12-H]+;107.0022:[C6H2O2]+H+;120.9813:[C6H2O3-H]+;153.127:[C10H14O+2H]+H+;175.0268:[C10H6O3]+H+ UHFFFAOYSA FGGFBHJNRSCDBK 96.03765363261986 91.0536_352.6;95.086_202.7;107.0022_411.4;120.9813_129.3;153.127_249.8;175.0268_141.0 6 25 1262 1262_CNP0085679 0.006529435474659332 0.7112637926404398 InChI=1S/C15H16O3/c1-8-15(2,3)11-13(17)12(16)9-6-4-5-7-10(9)14(11)18-8/h4-8,11,14H,1-3H3 708.0;1639.0;1516.0;1920.0;2032.0;2384.0 2 91.0536:[c]1[c][c]c([c][c]1)[C];95.086:[C]([C])C([C])([C])[C][C];107.0022:[c]([c])[c][c]C([C]=O)=O;120.9813:[c]1[c]C(C([C][C]1[O])=O)=O;153.127:[c]([c])[c][C]1[C]C([C])([C])[C]([C])O1;175.0268:[c]1[c][c]c2c([c]1)[C]([C]C(C2=O)=O)[O] 244.109944372 CNP0330810 C15H16O3 91.0536:[C7H4+2H]+H+;95.086:[C7H12-H]+;107.0022:[C6H2O2]+H+;120.9813:[C6H2O3-H]+;153.127:[C10H14O+2H]+H+;175.0268:[C10H6O3]+H+ UHFFFAOYSA VICDYVFJMQPAHD 96.03765363261986 91.0536_352.6;95.086_202.7;107.0022_411.4;120.9813_129.3;153.127_249.8;175.0268_141.0 6 25 1262 1262_CNP0330810 0.006852926973418927 0.7092134165939048 InChI=1S/C15H16O3/c1-8-6-5-7-10-11(8)13-12(14(16)18-10)15(3,4)9(2)17-13/h5-7,9H,1-4H3 708.0;708.0;1516.0;1416.0;2132.0;1920.0;1932.0 2 91.0536:[c]1[c][c][c][c]c1[C];93.0703:[C]([C])C([C])([C])[c][c];95.086:[C]([C])C([C])([C])[c][c];102.9701:c1([c])[c][c][c]c(=O)o1;107.0022:[c][c][c]c([c])oc=O;120.9813:c1([c])[c]c([c]c(=O)o1)[O];175.0268:[c]1[c][c]c2c(c1[C])c([c]c(=O)o2)[O] 244.109944372 CNP0238243 C15H16O3 91.0536:[C7H6]+H+;93.0703:[C7H10-H]+;95.086:[C7H10]+H+;102.9701:[C6HO2-2H]+;107.0022:[C6H3O2]+;120.9813:[C6HO3]+;175.0268:[C10H6O3]+H+ UHFFFAOYSA KMPYSZADDJCSEJ 95.76080374006068 91.0536_352.6;93.0703_141.0;95.086_202.7;102.9701_123.4;107.0022_411.4;120.9813_129.3;175.0268_141.0 7 25 1262 1262_CNP0238243 0.0049139266836044655 0.7071807800007209 InChI=1S/C15H16O3/c1-9-4-3-5-11-7-13(18-15(11)16)14-10(2)8-17-12(14)6-9/h3-5,8-9,13H,6-7H2,1-2H3 796.0;1656.0;1756.0;1604.0;2515.0;1604.0;2382.0 2 93.0703:[C](=[C][C]=[C][C])[C][C];95.086:[C](=[C][C]=[C][C])[C][C];107.0022:[C]=[C][C]=C([C])C(=O)[O];120.9813:[C]1[C][C]([c][c]o)OC1=O;123.1172:[C](=[C][C]=[C][C][C])[C]([C])[C];135.1166:[C](=[C])[C]([C])[C][c][c]c([C])[c];175.0268:c1([C])[c]o[c]c1[C]2[C]C(=[C])C(=O)O2 244.109944372 CNP0261307 C15H16O3 93.0703:[C7H9]+;95.086:[C7H9+H]+H+;107.0022:[C6H5O2-2H]+;120.9813:[C6H3O3-2H]+;123.1172:[C9H12+2H]+H+;135.1166:[C10H12+2H]+H+;175.0268:[C10H8O3-H]+ UHFFFAOYSA ZJTDAKVMLPHOPD 95.48634909873483 93.0703_141.0;95.086_202.7;107.0022_411.4;120.9813_129.3;123.1172_117.5;135.1166_238.0;175.0268_141.0 7 25 1262 1262_CNP0261307 0.004965536783834629 0.703950846259586 InChI=1S/C15H16O3/c1-18-15-13(16)9-12(10-14(15)17)8-7-11-5-3-2-4-6-11/h2-6,9-10,16-17H,7-8H2,1H3 1324.0;348.0;1784.0;448.0;1772.0;708.0 2 87.0447:c([c])([c]O[C])[O];91.0536:[c]1[c][c][c]c([c]1)[C];93.0703:[c]1[c][c][c]c([c]1)[C];95.086:[c]([c])c([c][c])[C][C];107.0022:[c]1[c]c([c]c([c]1)[O])[O];175.0268:[C]([C][c][c])c1[c]c(c(c([c]1)[O])[O])[O] 244.109944372 CNP0144976 C15H16O3 87.0447:[C4H5O2+H]+H+;91.0536:[C7H7]+;93.0703:[C7H7+H]+H+;95.086:[C7H8+2H]+H+;107.0022:[C6H3O2]+;175.0268:[C10H9O3-2H]+ UHFFFAOYSA UXZPELIPQAUZMK 95.05023065562403 87.0447_144.0;91.0536_352.6;93.0703_141.0;95.086_202.7;107.0022_411.4;175.0268_141.0 6 25 1262 1262_CNP0144976 0.004936051344136787 0.695959325278574 InChI=1S/C15H16O3/c1-2-4-9-7-12-10-5-3-6-11(10)15(17)18-14(12)8-13(9)16/h7-8,16H,2-6H2,1H3 1144.0;1684.0;1584.0;1784.0;2120.0;1056.0;2184.0 2 91.0536:[C]([C])[C]c([c])[c][c];93.0703:[C]([C])[C]c([c])[c][c];95.086:[C]([C])[C]c([c])[c][c];102.9701:[c]1[c][c]c([c])oc1=O;107.0022:[c]1[c][c]c([c]c1[O])o;135.1166:[C]([C])[C][c][c][c][c][C][C][C];175.0268:c1([C])[c]c2[c][c]c(=O)oc2[c]c1[O] 244.109944372 CNP0294295 C15H16O3 91.0536:[C7H8-H]+;93.0703:[C7H8]+H+;95.086:[C7H8+2H]+H+;102.9701:[C6HO2-2H]+;107.0022:[C6H3O2]+;135.1166:[C10H14]+H+;175.0268:[C10H5O3+H]+H+ UHFFFAOYSA GHJWXFGKLYOTDZ 93.97118384920206 91.0536_352.6;93.0703_141.0;95.086_202.7;102.9701_123.4;107.0022_411.4;135.1166_238.0;175.0268_141.0 7 25 1262 1262_CNP0294295 0.004941613112226414 0.6950678206892248 InChI=1S/C15H16O3/c1-10(2)4-3-5-13(17)15-9-11-8-12(16)6-7-14(11)18-15/h4,6-9,16H,3,5H2,1-2H3 1903.0;348.0;1291.0;1091.0;1455.0;2298.0 2 87.0447:[C]([C])C([c]o)=O;93.0703:[C]([C][C][C])=C([C])[C];95.086:[C]([C][C][C])=C([C])[C];107.0022:[c]1[c]c([c][c]c1o)[O];123.1172:[C]([C][C][C][c][c])=C([C])[C];175.0268:[c]1[c]c([c]c2[c]c(C([C])=O)oc12)[O] 244.109944372 CNP0333421 C15H16O3 87.0447:[C4H4O2+2H]+H+;93.0703:[C7H11-2H]+;95.086:[C7H11]+;107.0022:[C6H4O2-H]+;123.1172:[C9H12+2H]+H+;175.0268:[C10H7O3]+ UHFFFAOYSA LQWRIKCEOOIFSI 93.85080936950872 87.0447_144.0;93.0703_141.0;95.086_202.7;107.0022_411.4;123.1172_117.5;175.0268_141.0 6 25 1262 1262_CNP0333421 0.004894979371827609 0.6947143346275702 InChI=1S/C15H16O3/c1-8-4-5-11(10(3)15(17)18)7-12-9(2)6-13(16)14(8)12/h6-7,11H,3-5H2,1-2H3,(H,17,18) 1508.0;1308.0;1492.0;1308.0;1408.0;1592.0;1508.0 2 87.0447:[C]([C])[C]C(=O)[O];91.0536:[C][C]C([C])=[C][C]=[C];93.0703:[C]([C][C][C])[C][C]=[C];95.086:[C]([C][C][C])[C][C]=[C];107.0022:C(=[C])([C][C]=[C])C(=O)[O];135.1166:[C]1[C]C([C])=[C]C(=[C][C]1)[C][C];175.0268:[C]1=[C]C([C]C1=[C][C]C(=[C])C(=O)[O])=O 244.109944372 CNP0169280 C15H16O3 87.0447:[C4H4O2+2H]+H+;91.0536:[C7H8-H]+;93.0703:[C7H9]+;95.086:[C7H9+H]+H+;107.0022:[C6H5O2-2H]+;135.1166:[C10H12+2H]+H+;175.0268:[C10H6O3]+H+ UHFFFAOYSA QHCNBTQIFAKETM 93.8030802817857 87.0447_144.0;91.0536_352.6;93.0703_141.0;95.086_202.7;107.0022_411.4;135.1166_238.0;175.0268_141.0 7 25 1262 1262_CNP0169280 0.004948764128806621 0.6859073702878451 InChI=1S/C15H16O3/c1-9-13(16)8-7-11-10-5-3-2-4-6-12(10)15(17)18-14(9)11/h7-8,16H,2-6H2,1H3 1868.0;696.0;1268.0;796.0;696.0;1056.0 2 87.0447:[C]([C])[c]c(=O)o;91.0536:[c]1[c][c][c]c([C])[c]1;93.0703:[C]1[C][C][C][c][c][C]1;95.086:[C]1[C][C][C][c][c][C]1;107.0022:[c]1[c][c]c([c]c1[O])o;175.0268:[c]1[c]c2[c][c]c(=O)oc2c([C])c1[O] 244.109944372 CNP0232985 C15H16O3 87.0447:[C4H4O2+2H]+H+;91.0536:[C7H4+2H]+H+;93.0703:[C7H10-H]+;95.086:[C7H10]+H+;107.0022:[C6H3O2]+;175.0268:[C10H6O3]+H+ UHFFFAOYSA SWBDIHXOLXVPJG 92.61392908420616 87.0447_144.0;91.0536_352.6;93.0703_141.0;95.086_202.7;107.0022_411.4;175.0268_141.0 6 25 1262 1262_CNP0232985 0.004897751845404914 0.6769084221811706 InChI=1S/C15H16O3/c1-10(2)4-5-11-9-14-12(8-13(11)17-3)6-7-15(16)18-14/h4,6-9H,5H2,1-3H3 348.0;1684.0;1324.0;1224.0;1224.0 2 91.0536:[C]([C]=C([C])[C])[c][c];93.0703:[C]([C]=C([C])[C])[c][c];95.086:[C]([C]=C([C])[C])[c][c];107.0022:[c]1[c][c]c([c])oc1=O;175.0268:[c]1[c]c2[c]c([c][c]c2oc1=O)O[C] 244.109944372 CNP0131422 C15H16O3 91.0536:[C7H8-H]+;93.0703:[C7H10-H]+;95.086:[C7H10]+H+;107.0022:[C6H3O2]+;175.0268:[C10H7O3]+ UHFFFAOYSA ZKJNIYKTYJLNRF 91.39885547822604 91.0536_352.6;93.0703_141.0;95.086_202.7;107.0022_411.4;175.0268_141.0 5 25 1262 1262_CNP0131422 0.004814272523485489 0.6605510578585704 InChI=1S/C15H16O3/c1-10(2)4-7-12-13(17-3)8-5-11-6-9-14(16)18-15(11)12/h4-10H,1-3H3 348.0;1684.0;1584.0;1784.0;1224.0 2 91.0536:[C](=[C][C]([C])[C])[c][c];93.0703:[C](=[C][C]([C])[C])[c][c];95.086:[C](=[C][C]([C])[C])[c][c];107.0022:[c]1[c]c([c])[c]oc1=O;175.0268:[c]1[c]c2[c][c]c(=O)oc2[c]c1O[C] 244.109944372 CNP0280304 C15H16O3 91.0536:[C7H8-H]+;93.0703:[C7H8]+H+;95.086:[C7H8+2H]+H+;107.0022:[C6H3O2]+;175.0268:[C10H7O3]+ UHFFFAOYSA QQWKWTAYQQZAMH 89.19021937807436 91.0536_352.6;93.0703_141.0;95.086_202.7;107.0022_411.4;175.0268_141.0 5 25 1262 1262_CNP0280304 0.004762943923631989 0.6601200027209302 InChI=1S/C15H16O3/c1-8-3-5-12-9(2)15(17)18-14(12)13-10(7-16)4-6-11(8)13/h4,7,11-14H,1-3,5-6H2 1408.0;1044.0;1144.0;1308.0;1592.0;1604.0 2 91.0536:[C]1[C]=[C][C][C]1[C]=[C];93.0703:[C]1[C]=[C][C][C]1[C]=[C];95.086:[C][C]C(=[C])[C][C][C];107.0022:C1(=[C])[C][C]([C])OC1=O;135.1166:[C]1[C]C(=[C])[C][C][C][C]1[C]=[C];175.0268:[C]1[C]=C([C]=O)[C]([C]1)[C]2[C][C]C(=O)O2 244.109944372 CNP0165661 C15H16O3 91.0536:[C7H7]+;93.0703:[C7H7+H]+H+;95.086:[C7H10]+H+;107.0022:[C6H5O2-2H]+;135.1166:[C10H12+2H]+H+;175.0268:[C10H8O3-H]+ UHFFFAOYSA BCKGVLDSIHXXML 89.13201660656597 91.0536_352.6;93.0703_141.0;95.086_202.7;107.0022_411.4;135.1166_238.0;175.0268_141.0 6 25 1262 1262_CNP0165661 0.0049738475614287975 0.6547664949568435 InChI=1S/C15H16O3/c1-8(2)10-5-4-9(3)11-7-14(16)13(15(17)18)6-12(10)11/h4-8,16H,1-3H3,(H,17,18) 1324.0;1672.0;1572.0;1672.0;2448.0;2648.0;1936.0 2 91.0536:[c]1[c]c([C])[c][c][c]1;93.0703:[c]([c][c][C])[c][C][C];95.086:[c]([c][c][C])[c][C][C];107.0022:[c]([c])[c][c][c]C(=O)[O];123.1172:[c]([c]c([C])[c])[c][C]([C])[C];135.1166:[c]([c][c][C])c([C]([C])[C])[c][c];175.0268:c([C])([c])c1[c]c(c([c][c]1)C(=O)[O])[O] 244.109944372 CNP0253074 C15H16O3 91.0536:[C7H5+H]+H+;93.0703:[C7H9]+;95.086:[C7H9+H]+H+;107.0022:[C6H3O2]+;123.1172:[C9H12+2H]+H+;135.1166:[C10H13+H]+H+;175.0268:[C10H8O3-H]+ UHFFFAOYSA YJOUZCLVEDBCAO 88.40916479028238 91.0536_352.6;93.0703_141.0;95.086_202.7;107.0022_411.4;123.1172_117.5;135.1166_238.0;175.0268_141.0 7 25 1262 1262_CNP0253074 0.004885422686878074 0.6437226974441257 InChI=1S/C15H16O3/c1-10(2)7-8-17-13-9-14(16)18-12-6-4-5-11(3)15(12)13/h4-7,9H,8H2,1-3H3 360.0;708.0;1584.0;1684.0 2 91.0536:[c]1[c][c][c][c]c1[C];107.0022:c1([c])[c][c][c]c(=O)o1;120.9813:c1([c])[c]c([c]c(=O)o1)[O];175.0268:[c]1[c][c]c2c(c1[C])c([c]c(=O)o2)[O] 244.109944372 CNP0211641 C15H16O3 91.0536:[C7H6]+H+;107.0022:[C6H2O2]+H+;120.9813:[C6H2O3-H]+;175.0268:[C10H7O3]+ UHFFFAOYSA OADKBSPQYAJHHS 86.91798752062576 91.0536_352.6;107.0022_411.4;120.9813_129.3;175.0268_141.0 4 25 1262 1262_CNP0211641 0.004708926314581454 0.6410216201748646 InChI=1S/C15H16O3/c1-8(2)11-6-12-9(3)4-5-10(7-16)13(12)15(18)14(11)17/h4-8,17-18H,1-3H3 1324.0;1672.0;2448.0;2648.0;1572.0;2648.0;2548.0 2 91.0536:[c]1[c]c([C])[c][c][c]1;93.0703:[C]([C])([C])[c][c][c][c];95.086:[C]([C])([C])[c][c][c][c];107.0022:[c]1[c][c][c]c(c1[O])[O];123.1172:[C]([C])([C])[c][c][c]c([C])[c];135.1166:[c][c]c([C])[c][c][c][C]([C])[C];175.0268:[c]1[c]c([C])[c]c(c1[C]=O)c([c][O])[O] 244.109944372 CNP0138341 C15H16O3 91.0536:[C7H5+H]+H+;93.0703:[C7H8]+H+;95.086:[C7H8+2H]+H+;107.0022:[C6H3O2]+;123.1172:[C9H12+2H]+H+;135.1166:[C10H13+H]+H+;175.0268:[C10H8O3-H]+ UHFFFAOYSA UBISCFIISWFGTJ 86.5532773724299 91.0536_352.6;93.0703_141.0;95.086_202.7;107.0022_411.4;123.1172_117.5;135.1166_238.0;175.0268_141.0 7 25 1262 1262_CNP0138341 0.004757566723923399 0.638490495108421 InChI=1S/C15H16O3/c1-7-4-12(16)14-8(2)5-13-11(6-10(7)14)9(3)15(17)18-13/h4,10,13H,5-6H2,1-3H3 1592.0;1492.0;1392.0;1592.0;1244.0;1604.0 2 91.0536:C([C])(=[C])[C][C]=[C][C];93.0703:C([C])(=[C])[C][C]=[C][C];95.086:C([C])(=[C])[C][C]=[C][C];107.0022:C1([C])=[C]C(=O)O[C]1[C];135.1166:C=1([C])[C][C]C([C][C][C]1)=[C][C];175.0268:C([C])([C][C]1[C]=C([C])C(=O)O1)=[C][C]=O 244.109944372 CNP0257928 C15H16O3 91.0536:[C7H8-H]+;93.0703:[C7H8]+H+;95.086:[C7H8+2H]+H+;107.0022:[C6H5O2-2H]+;135.1166:[C10H12+2H]+H+;175.0268:[C10H9O3-2H]+ UHFFFAOYSA CTXCWPVELDJQRF 86.21151484360843 91.0536_352.6;93.0703_141.0;95.086_202.7;107.0022_411.4;135.1166_238.0;175.0268_141.0 6 25 1262 1262_CNP0257928 0.004883271186897511 0.6358629839507737 InChI=1S/C15H16O3/c1-8-10-4-6-15(3)7-5-11(16)9(2)12(15)13(10)18-14(8)17/h5,7,10,12-13H,1-2,4,6H2,3H3 1408.0;1492.0;1392.0;1392.0;1592.0;1639.0 2 91.0536:[C](=[C])[C]([C])[C][C]=[C];93.0703:[C](=[C])[C]([C])[C][C]=[C];95.086:[C]([C][C])[C]([C])[C]=[C];107.0022:C1(=[C])[C][C]([C])OC1=O;135.1166:[C]([C])C1([C])[C]=[C][C]C(=[C])[C]1;175.0268:C1(=[C])[C][C]([C]C(=[C])C([C])=O)OC1=O 244.109944372 CNP0333138 C15H16O3 91.0536:[C7H8-H]+;93.0703:[C7H8]+H+;95.086:[C7H10]+H+;107.0022:[C6H5O2-2H]+;135.1166:[C10H12+2H]+H+;175.0268:[C10H8O3-H]+ UHFFFAOYSA GYBDKJQMRUKMGE 85.85673788309816 91.0536_352.6;93.0703_141.0;95.086_202.7;107.0022_411.4;135.1166_238.0;175.0268_141.0 6 25 1262 1262_CNP0333138 0.004907549522479695 0.6303474166035218 InChI=1S/C15H16O3/c1-8-10-4-6-15(3)7-5-11(16)9(2)12(15)13(10)18-14(8)17/h5,7,10,13H,1,4,6H2,2-3H3 1408.0;1492.0;1392.0;1392.0;1756.0;1639.0 2 91.0536:[C](=[C])[C]([C])[C]=[C][C];93.0703:[C](=[C])[C]([C])[C]=[C][C];95.086:[C]([C][C])[C]([C])[C]=[C];107.0022:C1(=[C])[C][C]([C])OC1=O;135.1166:[C]([C])C1([C])[C]=[C][C]C([C])=[C]1;175.0268:C1(=[C])[C][C]([C]=C([C])C([C])=O)OC1=O 244.109944372 CNP0112482 C15H16O3 91.0536:[C7H8-H]+;93.0703:[C7H8]+H+;95.086:[C7H10]+H+;107.0022:[C6H4O2-H]+;135.1166:[C10H12+2H]+H+;175.0268:[C10H8O3-H]+ UHFFFAOYSA SOEFILJAGJAINE 85.1120041401976 91.0536_352.6;93.0703_141.0;95.086_202.7;107.0022_411.4;135.1166_238.0;175.0268_141.0 6 25 1262 1262_CNP0112482 0.004832958744301256 0.6259527453214759 InChI=1S/C15H16O3/c1-5-15(4)6-10-11(8(2)7-17-10)13-12(15)9(3)14(16)18-13/h5,7,12-13H,1,3,6H2,2,4H3 796.0;1656.0;1756.0;2284.0;1604.0;2382.0 2 93.0703:[C](=[C])[C]([C])[C][C]=[C];95.086:[C](=[C])[C]([C])[C][C]=[C];107.0022:C1(=[C])[C][C]([c])OC1=O;123.1172:[C](=[C])C([C])([C])[C]([C]=[C])[C];135.1166:[C](=[C])[C]([C])[C][c][c]c([C])[c];175.0268:c1([C])[c]o[c]c1[C]2[C]C(=[C])C(=O)O2 244.109944372 CNP0256256 C15H16O3 93.0703:[C7H9]+;95.086:[C7H9+H]+H+;107.0022:[C6H4O2-H]+;123.1172:[C9H12+2H]+H+;135.1166:[C10H12+2H]+H+;175.0268:[C10H8O3-H]+ UHFFFAOYSA VXZIFOKTSURLNL 84.5186182223688 93.0703_141.0;95.086_202.7;107.0022_411.4;123.1172_117.5;135.1166_238.0;175.0268_141.0 6 25 1262 1262_CNP0256256 0.004777258968729595 0.6254138886455699 InChI=1S/C15H16O3/c1-8(2)11-4-3-9-7-18-13-6-10(15(16)17)5-12(11)14(9)13/h5-8,11H,3-4H2,1-2H3,(H,16,17) 696.0;2120.0;1920.0;2184.0;2284.0;2284.0 2 93.0703:[C]([C])([C])[C]([C])[c][c];95.086:[C]([C])([C])[C]([C])[c][c];107.0022:c([c][c][c])([c])C(=O)[O];123.1172:[C]([C])[C]([C]([C])[C])c([c])[c];135.1166:[C]([C])([C])[C]([C])c([c])[c][c][C];175.0268:c1([C])[c]oc2[c]c([c][c]c12)C(=O)[O] 244.109944372 CNP0071425 C15H16O3 93.0703:[C7H11-2H]+;95.086:[C7H11]+;107.0022:[C6H3O2]+;123.1172:[C9H13+H]+H+;135.1166:[C10H13+H]+H+;175.0268:[C10H6O3]+H+ UHFFFAOYSA FHHBRHPDGKEYIF 84.4458596603082 93.0703_141.0;95.086_202.7;107.0022_411.4;123.1172_117.5;135.1166_238.0;175.0268_141.0 6 25 1262 1262_CNP0071425 0.004795824867417489 0.6214336994631957 InChI=1S/C15H16O3/c1-10(2)14-9-12-8-11(4-6-13(12)18-14)5-7-15(16)17-3/h4-8,14H,1,9H2,2-3H3 448.0;808.0;1156.0;1944.0;2144.0;1684.0 2 87.0447:[C](=[C])C(=O)O[C];91.0536:[c]1[c][c][c]c([C])[c]1;93.0703:C(=[C])([C])[C][C][c][c];95.086:C(=[C])([C])[C][C][c][c];107.0022:[C](=[C]c([c])[c])C(=O)[O];175.0268:[c]1[c]c([C]=[C]C(=O)O[C])[c][c]c1[O] 244.109944372 CNP0312028 C15H16O3 87.0447:[C4H5O2+H]+H+;91.0536:[C7H5+H]+H+;93.0703:[C7H8]+H+;95.086:[C7H8+2H]+H+;107.0022:[C6H4O2-H]+;175.0268:[C10H8O3-H]+ UHFFFAOYSA KBPRJGIRBGYADS 83.90843875677798 87.0447_144.0;91.0536_352.6;93.0703_141.0;95.086_202.7;107.0022_411.4;175.0268_141.0 6 25 1262 1262_CNP0312028 0.004692740148126125 0.618409334861779 InChI=1S/C15H16O3/c1-4-15(2,3)14(18)13(17)10-12(16)11-8-6-5-7-9-11/h4-10,16H,1H2,2-3H3 348.0;1172.0;1672.0;1772.0 2 91.0536:[c]1[c][c][c]c([c]1)[C];107.0022:[c]([c])[c]C(=[C][C]=O)[O];120.9813:[c]([c])C(=[C]C([C]=O)=O)[O];175.0268:[c]1[c][c][c]c([c]1)C(=[C]C([C]=O)=O)[O] 244.109944372 CNP0262868 C15H16O3 91.0536:[C7H4+2H]+H+;107.0022:[C6H4O2-H]+;120.9813:[C6H3O3-2H]+;175.0268:[C10H7O3]+ UHFFFAOYSA PJGXSGJFZMMTHH 83.50007707289222 91.0536_352.6;107.0022_411.4;120.9813_129.3;175.0268_141.0 4 25 1262 1262_CNP0262868 0.004723773912369438 0.61768684243512 InChI=1S/C15H16O3/c1-4-15(2,3)14(18)13(17)10-12(16)11-8-6-5-7-9-11/h4-9H,1,10H2,2-3H3 348.0;1191.0;1672.0;1772.0 2 91.0536:[c]1[c][c][c]c([c]1)[C];107.0022:[c]([c])[c]C([C][C]=O)=O;120.9813:[c]([c])C([C]C([C]=O)=O)=O;175.0268:[c]1[c][c][c]c([c]1)C([C]C([C]=O)=O)=O 244.109944372 CNP0329262 C15H16O3 91.0536:[C7H5+H]+H+;107.0022:[C6H4O2-H]+;120.9813:[C6H3O3-2H]+;175.0268:[C10H7O3]+ UHFFFAOYSA RRZLVXQLSXTWPM 83.40252328463305 91.0536_352.6;107.0022_411.4;120.9813_129.3;175.0268_141.0 4 25 1262 1262_CNP0329262 0.004780437781501025 0.6163645401940965 InChI=1S/C15H16O3/c1-8(2)10-6-13(17)12(7-16)15-11(10)4-9(3)5-14(15)18/h4-8,17-18H,1-3H3 1324.0;1784.0;2448.0;2548.0;2448.0;2648.0;2548.0 2 91.0536:c1([C])[c][c][c][c][c]1;93.0703:[C]([C])([C])c([c])[c][c];95.086:[C]([C])([C])c([c])[c][c];107.0022:[c]([C]=O)c([c])c([c])[O];123.1172:[C]([C])([C])[c][c][c]c([C])[c];135.1166:[C]([C])([C])c([c])[c][c]c([C])[c];175.0268:c1([C])[c][c]c(c([C]=O)[c][O])c([c]1)[O] 244.109944372 CNP0315802 C15H16O3 91.0536:[C7H4+2H]+H+;93.0703:[C7H9]+;95.086:[C7H9+H]+H+;107.0022:[C6H3O2]+;123.1172:[C9H12+2H]+H+;135.1166:[C10H13+H]+H+;175.0268:[C10H8O3-H]+ UHFFFAOYSA RAHDJVQISCYINY 83.22398080020596 91.0536_352.6;93.0703_141.0;95.086_202.7;107.0022_411.4;123.1172_117.5;135.1166_238.0;175.0268_141.0 7 25 1262 1262_CNP0315802 0.0046931454812099045 0.6097748161399005 InChI=1S/C15H16O3/c1-15(2)9-8-12-10-11(4-6-13(12)18-15)5-7-14(16)17-3/h4-10H,1-3H3 448.0;808.0;1520.0;1944.0;2144.0;1684.0 2 87.0447:[C](=[C])C(=O)O[C];91.0536:[c]1[c]c([C])[c][c][c]1;93.0703:[C](=[C][c][c])[C]([C])[C];95.086:[C](=[C][c][c])[C]([C])[C];107.0022:[C](=[C]c([c])[c])C(=O)[O];175.0268:[c]1[c]c([C]=[C]C(=O)O[C])[c][c]c1[O] 244.109944372 CNP0265886 C15H16O3 87.0447:[C4H5O2+H]+H+;91.0536:[C7H4+2H]+H+;93.0703:[C7H8]+H+;95.086:[C7H8+2H]+H+;107.0022:[C6H4O2-H]+;175.0268:[C10H8O3-H]+ UHFFFAOYSA AOZKTJDXDYSFAE 82.3342101654573 87.0447_144.0;91.0536_352.6;93.0703_141.0;95.086_202.7;107.0022_411.4;175.0268_141.0 6 25 1262 1262_CNP0265886 0.004638331064080212 0.60787221682493 InChI=1S/C15H16O3/c1-10(2)8-14(16)9-11(3)12-4-6-13(7-5-12)15(17)18/h4-9H,1-3H3,(H,17,18) 696.0;1572.0;1672.0;1672.0;2167.0 2 91.0536:[c][c]c([c])C([C])=[C];93.0703:[c][c]c([c])C([C])=[C];107.0022:[c]([c][c])c([c])C([O])=O;135.1166:C([C])([C])=[C][C][C]=C([C])[c][c];175.0268:[c]1[c]c([c][c]c1C([O])=O)[C]=[C][C]=O 244.109944372 CNP0155068 C15H16O3 91.0536:[C7H7]+;93.0703:[C7H7+H]+H+;107.0022:[C6H4O2-H]+;135.1166:[C10H12+2H]+H+;175.0268:[C10H6O3]+H+ UHFFFAOYSA YDSABZMFSRCMEP 82.07731367233697 91.0536_352.6;93.0703_141.0;107.0022_411.4;135.1166_238.0;175.0268_141.0 5 25 1262 1262_CNP0155068 0.0047559053131063555 0.5985866982273398 InChI=1S/C15H16O3/c1-10-14(17)8-11(9-15(10)18)6-7-12-4-2-3-5-13(12)16/h2-5,8-9,16-18H,6-7H2,1H3 1324.0;808.0;1772.0;1572.0;1772.0;796.0 2 87.0447:c([C])([c][O])[c][O];91.0536:[c]1[c][c]c([C])[c][c]1;93.0703:[c]([c][c][c][C][C])[c];95.086:[c]([c][c][c][C][C])[c];107.0022:[c]1[c]c([c]c([c]1)[O])[O];175.0268:[C]([C]c1[c]c([c]c([c]1)[O])[O])[c][c][O] 244.109944372 CNP0255189 C15H16O3 87.0447:[C4H5O2+H]+H+;91.0536:[C7H5+H]+H+;93.0703:[C7H8]+H+;95.086:[C7H8+2H]+H+;107.0022:[C6H4O2-H]+;175.0268:[C10H9O3-2H]+ UHFFFAOYSA CDXBTBHBQAGTSP 80.82354618395672 87.0447_144.0;91.0536_352.6;93.0703_141.0;95.086_202.7;107.0022_411.4;175.0268_141.0 6 25 1262 1262_CNP0255189 0.004589697634212475 0.5969130120460968 InChI=1S/C15H16O3/c1-18-14-9-11(8-13(16)10-14)6-7-12-4-2-3-5-15(12)17/h2-5,8-10,16-17H,6-7H2,1H3 1324.0;808.0;1784.0;1572.0;1772.0;808.0 2 87.0447:[c]([c][c]O[C])[O];91.0536:[c]1[c][c]c([C])[c][c]1;93.0703:[c]([c][c][c][C][C])[c];95.086:[c]([c][c][c][C][C])[c];107.0022:[c]1[c]c([c]c([c]1)[O])[O];175.0268:[C]([C]c1[c]c([c]c([c]1)[O])[O])[c][c][O] 244.109944372 CNP0310810 C15H16O3 87.0447:[C4H5O2+H]+H+;91.0536:[C7H5+H]+H+;93.0703:[C7H8]+H+;95.086:[C7H8+2H]+H+;107.0022:[C6H4O2-H]+;175.0268:[C10H9O3-2H]+ UHFFFAOYSA IUMFLNFLJUUODE 80.59755844856645 87.0447_144.0;91.0536_352.6;93.0703_141.0;95.086_202.7;107.0022_411.4;175.0268_141.0 6 25 1262 1262_CNP0310810 0.0046210567782245665 0.5913758541126541 InChI=1S/C15H16O3/c1-7-4-5-10-9(3)15(17)18-14(10)13-8(2)6-11(16)12(7)13/h4-6,9-10,13-14H,1-3H3 1756.0;1408.0;2020.0;1920.0;1244.0;1604.0 2 87.0447:[C]([C])C(=O)O[C];93.0703:[C](=[C][C][C])[C][C][C];95.086:[C](=[C][C][C])[C][C][C];107.0022:[C](=[C])[C]1[C]C(=O)O[C]1;135.1166:[C]1=[C]C([C])=[C][C][C][C]1[C][C];175.0268:[C]1=[C]C([C][C]1[C]2[C][C]([C])C(=O)O2)=O 244.109944372 CNP0262498 C15H16O3 87.0447:[C4H5O2+H]+H+;93.0703:[C7H10-H]+;95.086:[C7H10]+H+;107.0022:[C6H5O2-2H]+;135.1166:[C10H12+2H]+H+;175.0268:[C10H8O3-H]+ UHFFFAOYSA ZCQUVYYTTJUIOH 79.8499094592274 87.0447_144.0;93.0703_141.0;95.086_202.7;107.0022_411.4;135.1166_238.0;175.0268_141.0 6 25 1262 1262_CNP0262498 0.004742784625632931 0.591353224591272 InChI=1S/C15H16O3/c1-10(2)6-7-17-12-4-5-13-11(3)8-15(16)18-14(13)9-12/h4-6,8-9H,7H2,1-3H3 360.0;1932.0;2132.0;1068.0 2 91.0536:c([C])([c])c([c])[c][c];93.0703:c([C])([c])c([c])[c][c];107.0022:[c]1[c]c([c]c([c]1)o)[O];175.0268:[c]1[c]c([c]c2c1c([C])[c]c(=O)o2)[O] 244.109944372 CNP0273440 C15H16O3 91.0536:[C7H6]+H+;93.0703:[C7H6+2H]+H+;107.0022:[C6H3O2]+;175.0268:[C10H7O3]+ UHFFFAOYSA BPVMLVDKAOJOIS 79.84685393164557 91.0536_352.6;93.0703_141.0;107.0022_411.4;175.0268_141.0 4 25 1262 1262_CNP0273440 0.004564192001059598 0.5902252277539991 InChI=1S/C15H16O3/c1-7-4-5-10(16)13-11(7)9(3)12-8(2)6-18-15(12)14(13)17/h6-7,17H,4-5H2,1-3H3 1144.0;2067.0;1967.0;2167.0;2020.0;2184.0 2 91.0536:[C]1[C][C]([C])[c][c][C]1;93.0703:[C]1[C][C]([C])[c][c][C]1;95.086:[C]1[C][C]([C])[c][c][C]1;107.0022:[c]([C])[c]c([C]=O)[c][O];135.1166:[C][C][C]([C])[c]c([C])[c][c][C];175.0268:[c]1[c]oc2c1c([C])[c]c([C]=O)c2[O] 244.109944372 CNP0105055 C15H16O3 91.0536:[C7H8-H]+;93.0703:[C7H8]+H+;95.086:[C7H8+2H]+H+;107.0022:[C6H4O2-H]+;135.1166:[C10H14]+H+;175.0268:[C10H5O3+H]+H+ UHFFFAOYSA NDJUBPMEWUVPGM 79.69454733221282 91.0536_352.6;93.0703_141.0;95.086_202.7;107.0022_411.4;135.1166_238.0;175.0268_141.0 6 25 1262 1262_CNP0105055 0.004682466292163968 0.5895241988929325 InChI=1S/C15H16O3/c1-9-5-4-6-11-12(9)13-10(14(16)17-11)7-8-15(2,3)18-13/h4-6H,7-8H2,1-3H3 708.0;708.0;1516.0;1416.0;1920.0 2 91.0536:[c]1[c][c][c][c]c1[C];93.0703:[C]([C][c][c])[C]([C])[C];95.086:[C]([C][c][c])[C]([C])[C];107.0022:[c][c][c]c([c])oc=O;175.0268:[c]1[c][c]c2c(c1[C])c([c]c(=O)o2)[O] 244.109944372 CNP0252483 C15H16O3 91.0536:[C7H6]+H+;93.0703:[C7H10-H]+;95.086:[C7H10]+H+;107.0022:[C6H3O2]+;175.0268:[C10H6O3]+H+ UHFFFAOYSA IWRBSPVHSCTEFR 79.59989163956797 91.0536_352.6;93.0703_141.0;95.086_202.7;107.0022_411.4;175.0268_141.0 5 25 1262 1262_CNP0252483 0.004575481768828048 0.5875611239599042 InChI=1S/C15H16O3/c1-8-3-5-12-10(7-16)4-6-11-9(2)15(17)18-14(11)13(8)12/h3,7,11,13-14H,2,4-6H2,1H3 1408.0;1044.0;1144.0;1592.0;1639.0 2 91.0536:[C]1[C]=C([C])[C]C1=[C];93.0703:[C]1[C]=C([C])[C]C1=[C];107.0022:C1(=[C])[C][C]([C])OC1=O;135.1166:[C]1[C]=C([C])[C]C1=C([C][C])[C];175.0268:[C]1[C]C([C]=O)=[C][C][C]2[C]1[C]C(=O)O2 244.109944372 CNP0158567 C15H16O3 91.0536:[C7H7]+;93.0703:[C7H7+H]+H+;107.0022:[C6H5O2-2H]+;135.1166:[C10H12+2H]+H+;175.0268:[C10H8O3-H]+ UHFFFAOYSA CDWIZINAAVFHAS 79.33482948903566 91.0536_352.6;93.0703_141.0;107.0022_411.4;135.1166_238.0;175.0268_141.0 5 25 1262 1262_CNP0158567 0.004757523170612502 0.5871223647777937 InChI=1S/C15H16O3/c1-9-3-2-4-12-10(6-16)5-13-11(7-17)8-18-15(13)14(9)12/h5-6,8-9,17H,2-4,7H2,1H3 696.0;1324.0;1224.0;2284.0;2167.0 2 93.0703:[C]1[C][C][c][c][C]1[C];95.086:[C]1[C][C][c][c][C]1[C];107.0022:c1([C][O])[c]oc([c]1)[c];135.1166:[C]1[C][C]c(c([c])[C])[c][C]1[C];175.0268:c1([c]c2c([C][O])[c]oc2[c][c]1)[C]=O 244.109944372 CNP0290506 C15H16O3 93.0703:[C7H10-H]+;95.086:[C7H10]+H+;107.0022:[C6H4O2-H]+;135.1166:[C10H12+2H]+H+;175.0268:[C10H6O3]+H+ UHFFFAOYSA NZMGDAUZVBYQMV 79.2755864869376 93.0703_141.0;95.086_202.7;107.0022_411.4;135.1166_238.0;175.0268_141.0 5 25 1262 1262_CNP0290506 0.004721691330802299 0.5834978177067173 InChI=1S/C15H16O3/c1-8-5-6-9(2)12-10(8)7-11(15(3,4)18)13(16)14(12)17/h5-7,18H,1-4H3 1508.0;1672.0;1144.0;1572.0;2384.0;1772.0;1520.0 2 87.0447:[C]([C][C]([C])[O])=O;91.0536:[c]1[c][c][c][c]c1[C];93.0703:[c]([c][c][C])c([C])[c];95.086:[c]([c]c([C])[c])[c][C];102.9701:[c]1[C]=[C]C(C([c]1)=O)=O;107.0022:C([C][C]([C])[C])([C]=O)=O;175.0268:c1([C]=C(C(C([c]1)=O)=O)C([C])([C])[O])[c] 244.109944372 CNP0311590 C15H16O3 87.0447:[C4H4O2+2H]+H+;91.0536:[C7H5+H]+H+;93.0703:[C7H8]+H+;95.086:[C7H8+2H]+H+;102.9701:[C6HO2-2H]+;107.0022:[C6H5O2-2H]+;175.0268:[C10H8O3-H]+ UHFFFAOYSA TYIWPAAARMXKSH 78.78618578949042 87.0447_144.0;91.0536_352.6;93.0703_141.0;95.086_202.7;102.9701_123.4;107.0022_411.4;175.0268_141.0 7 25 1262 1262_CNP0311590 0.0047000497380030514 0.5823398367045828 InChI=1S/C15H16O3/c1-18-15(17)12-11-14(16)10-6-5-9-13-7-3-2-4-8-13/h2-10H,11-12H2,1H3 348.0;612.0;1784.0;1772.0;908.0 2 87.0447:[C]([C])C(=O)O[C];91.0536:[c]1[c][c][c]c([c]1)[C];93.0703:[c][c][c][c][c][C]=[C];107.0022:[C](=[C])C([C][C][C]=O)=O;175.0268:[C]([C]=[C][c][c])=[C]C([C][C]C(=O)[O])=O 244.109944372 CNP0264795 C15H16O3 87.0447:[C4H7O2]+;91.0536:[C7H6]+H+;93.0703:[C7H6+2H]+H+;107.0022:[C6H5O2-2H]+;175.0268:[C10H9O3-2H]+ UHFFFAOYSA RHJDGWCFESNSMW 78.62983060939148 87.0447_144.0;91.0536_352.6;93.0703_141.0;107.0022_411.4;175.0268_141.0 5 25 1262 1262_CNP0264795 0.007230942342369268 0.5815774455870087 InChI=1S/C15H16O3/c1-6-8-4-11(8)14(3)9(6)5-10-7(2)12(16)17-15(10)13(14)18-15/h8-9,11,13H,1,4-5H2,2-3H3 1044.0;1144.0;1392.0;1516.0;1244.0;1504.0 2 91.0536:C1(=[C])[C]2[C][C]2[C][C]1;93.0703:C1(=[C])[C]2[C][C]2[C][C]1;95.086:[C]1[C][C]1[C]([C])[C][C];107.0022:C([C])(=[C][C]1[C]O1)[C]=O;120.9813:C1([C])=[C]C(=O)OC12[C]O2;135.1166:C1(=[C])[C][C]([C])C([C])([C]1[C])[C] 244.109944372 CNP0263043 C15H16O3 91.0536:[C7H7]+;93.0703:[C7H7+H]+H+;95.086:[C7H10]+H+;107.0022:[C6H4O2-H]+;120.9813:[C6H3O3-2H]+;135.1166:[C10H13+H]+H+ UHFFFAOYSA ZKAVFYQAEVFXTE 78.5268895419004 91.0536_352.6;93.0703_141.0;95.086_202.7;107.0022_411.4;120.9813_129.3;135.1166_238.0 6 25 1262 1262_CNP0263043 0.004560018176789494 0.5804909297394346 InChI=1S/C15H16O3/c1-8-4-5-11-9(2)7-15(17)13(12(11)6-8)10(3)14(16)18-15/h4-6,9,17H,7H2,1-3H3 1668.0;696.0;1672.0;1572.0;1672.0;1156.0 2 87.0447:[C]([C])[C][C]([O])[O];91.0536:[c]1[c]c([C])[c][c][c]1;93.0703:[c]([c][c][C])[c][C][C];95.086:[c]([c][c][C])[c][C][C];107.0022:C1([C])=[C][C]([C])OC1=O;175.0268:[C]1[C]C2(C(=C([C])C(=O)O2)[c]c1[c])[O] 244.109944372 CNP0195899 C15H16O3 87.0447:[C4H7O2]+;91.0536:[C7H6]+H+;93.0703:[C7H9]+;95.086:[C7H9+H]+H+;107.0022:[C6H4O2-H]+;175.0268:[C10H8O3-H]+ UHFFFAOYSA PLJGICLYVCMFRO 78.38018386994666 87.0447_144.0;91.0536_352.6;93.0703_141.0;95.086_202.7;107.0022_411.4;175.0268_141.0 6 25 1262 1262_CNP0195899 0.004643061596019416 0.577769526297813 InChI=1S/C15H16O3/c1-3-11-6-13(17)9-15(7-11)18-14-5-10(2)4-12(16)8-14/h4-9,16-17H,3H2,1-2H3 1572.0;720.0;920.0;1784.0;808.0 2 91.0536:c1([C])[c][c][c][c][c]1;93.0703:c1([C])[c][c][c][c][c]1;95.086:[C]([C])c([c])[c][c][c];107.0022:[c]1[c]c([c]c([c]1)[O])[O];175.0268:[c]1[c]c([c]c([c]1)O[c][c]c([c])[O])[O] 244.109944372 CNP0434829 C15H16O3 91.0536:[C7H6]+H+;93.0703:[C7H6+2H]+H+;95.086:[C7H8+2H]+H+;107.0022:[C6H4O2-H]+;175.0268:[C10H7O3]+ UHFFFAOYSA VBTSULDLXWYFGB 78.01272920147431 91.0536_352.6;93.0703_141.0;95.086_202.7;107.0022_411.4;175.0268_141.0 5 25 1262 1262_CNP0434829 0.004484083130623316 0.5739311187784661 InChI=1S/C15H16O3/c16-12-7-4-8-13(17)15(12)14(18)10-9-11-5-2-1-3-6-11/h1-3,5-6,16H,4,7-10H2 348.0;2020.0;448.0;1772.0;2120.0 2 91.0536:[c]1[c][c][c]c([c]1)[C];93.0703:[c]1[c][c][c]c([c]1)[C];95.086:[c]([c])c([c][c])[C][C];107.0022:[C]([C][c])C([C]=[C][O])=O;175.0268:[c]([c])c([c])[C][C]C(C(=[C][O])[C]=O)=O 244.109944372 CNP0320520 C15H16O3 91.0536:[C7H7]+;93.0703:[C7H7+H]+H+;95.086:[C7H8+2H]+H+;107.0022:[C6H5O2-2H]+;175.0268:[C10H8O3-H]+ UHFFFAOYSA XWEVHMSPHBTKNY 77.49445221949075 91.0536_352.6;93.0703_141.0;95.086_202.7;107.0022_411.4;175.0268_141.0 5 25 1262 1262_CNP0320520 0.0046531054275419734 0.5739311187784661 InChI=1S/C15H16O3/c16-12-7-4-8-13(17)15(12)14(18)10-9-11-5-2-1-3-6-11/h1-3,5-6,15H,4,7-10H2 348.0;2020.0;448.0;1772.0;2120.0 2 91.0536:[c]1[c][c][c]c([c]1)[C];93.0703:[c]1[c][c][c]c([c]1)[C];95.086:[c]([c])c([c][c])[C][C];107.0022:[C]([C][c])C([C][C]=O)=O;175.0268:[c]([c])c([c])[C][C]C([C]([C]=O)[C]=O)=O 244.109944372 CNP0347505 C15H16O3 91.0536:[C7H7]+;93.0703:[C7H7+H]+H+;95.086:[C7H8+2H]+H+;107.0022:[C6H5O2-2H]+;175.0268:[C10H8O3-H]+ UHFFFAOYSA ZUQGGYYTTZREMA 77.49445221949075 91.0536_352.6;93.0703_141.0;95.086_202.7;107.0022_411.4;175.0268_141.0 5 25 1262 1262_CNP0347505 0.0045906161964273514 0.5685949882123346 InChI=1S/C15H16O3/c1-10(9-16)5-4-6-11(2)13-8-14(17)12(3)7-15(13)18/h5-9H,4H2,1-3H3 1408.0;796.0;696.0;696.0;1639.0 2 91.0536:[C][C][C]=C([C])[C]=[C];93.0703:[C]([C][C]=[C][C])=[C][C];95.086:[C]([C][C]=[C][C])=[C][C];107.0022:[C]1=[C]C([C]=[C]C1=O)=O;135.1166:[C]([C][C]=C([C])[C]=[C])=C([C])[C] 244.109944372 CNP0395722 C15H16O3 91.0536:[C7H8-H]+;93.0703:[C7H10-H]+;95.086:[C7H10]+H+;107.0022:[C6H2O2]+H+;135.1166:[C10H12+2H]+H+ UHFFFAOYSA TUGXTSKUBLGSJF 76.77394674128254 91.0536_352.6;93.0703_141.0;95.086_202.7;107.0022_411.4;135.1166_238.0 5 25 1262 1262_CNP0395722 0.004479871507554273 0.5659675410239297 InChI=1S/C15H16O3/c1-7-4-5-10-9(3)15(17)18-14(10)13-8(2)6-11(16)12(7)13/h6,10,12-14H,1,3-5H2,2H3 1044.0;1656.0;1756.0;1592.0;1604.0 2 93.0703:[C]([C][C]=[C])[C][C]=[C];95.086:[C]([C][C]=[C])[C][C]=[C];107.0022:C1(=[C])[C][C]([C])OC1=O;135.1166:[C]1[C]C(=[C])[C][C][C][C]1[C]=[C];175.0268:[C]1=[C]C([C][C]1[C]2[C]C(=[C])C(=O)O2)=O 244.109944372 CNP0279808 C15H16O3 93.0703:[C7H9]+;95.086:[C7H9+H]+H+;107.0022:[C6H5O2-2H]+;135.1166:[C10H12+2H]+H+;175.0268:[C10H7O3]+ UHFFFAOYSA LNUVDNOMSJMTDJ 76.41917841815268 93.0703_141.0;95.086_202.7;107.0022_411.4;135.1166_238.0;175.0268_141.0 5 25 1262 1262_CNP0279808 0.004681462899620442 0.5653218835111428 InChI=1S/C15H16O3/c1-15(2)8-7-11-12(16)9-5-3-4-6-10(9)13(17)14(11)18-15/h3-6,11,14H,7-8H2,1-2H3 708.0;1639.0;1516.0;1920.0;2032.0 2 91.0536:[c]1[c][c][c]c([c]1)[C];95.086:[C]([C][C][C])[C]([C])[C];107.0022:[c]([c])c([c][C]=O)[C]=O;120.9813:[c]1[c]C([C][C](C1=O)[O])=O;175.0268:[c]1[c][c]c2c([c]1)C([C]([C]C2=O)[O])=O 244.109944372 CNP0139736 C15H16O3 91.0536:[C7H4+2H]+H+;95.086:[C7H12-H]+;107.0022:[C6H2O2]+H+;120.9813:[C6H2O3-H]+;175.0268:[C10H6O3]+H+ UHFFFAOYSA QVKVZFPTZFLMOU 76.33199918420331 91.0536_352.6;95.086_202.7;107.0022_411.4;120.9813_129.3;175.0268_141.0 5 25 1262 1262_CNP0139736 0.004909483916684343 0.563169541652709 InChI=1S/C15H16O3/c1-8(2)10-6-4-9-5-7-11(17-3)13-12(9)14(10)18-15(13)16/h5,7,10,14H,1,4,6H2,2-3H3 796.0;1932.0;1668.0;2032.0;2032.0 2 93.0703:C(=[C])([C])[C]([C])[C][c];95.086:[C]([C])[C](C(=[C])[C])[C];107.0022:c([c])(c([c])[C]=O)O[C];135.1166:[C]([C][c][c][c])[C](C(=[C])[C])[C];175.0268:[c]1[c]c([C])c2c(c1O[C])C(=O)O[C]2 244.109944372 CNP0195592 C15H16O3 93.0703:[C7H9]+;95.086:[C7H11]+;107.0022:[C6H4O2-H]+;135.1166:[C10H13+H]+H+;175.0268:[C10H8O3-H]+ UHFFFAOYSA ZWXLATVUKXJMGZ 76.0413814639734 93.0703_141.0;95.086_202.7;107.0022_411.4;135.1166_238.0;175.0268_141.0 5 25 1262 1262_CNP0195592 0.004739672416294935 0.5625434379150493 InChI=1S/C15H16O3/c1-9-8-17-5-4-15(3)7-13-11(6-12(9)15)10(2)14(16)18-13/h4-5,7-8,12H,6H2,1-3H3 1868.0;1656.0;1756.0;796.0;1616.0;1780.0 2 91.0536:C([C])(=[C])[C][C]([C])[C];93.0703:[C]([C])[C][C][C]=[C][C];95.086:[C]([C])[C][C][C]=[C][C];107.0022:C1([C])=[C]C(=[C])OC1=O;123.1172:[C]=[C][C]([C])[C]([C])C([C])=[C];135.1166:[C]=[C]C([C])([C])[C]([C])C([C])=[C] 244.109944372 CNP0166108 C15H16O3 91.0536:[C7H9-2H]+;93.0703:[C7H9]+;95.086:[C7H9+H]+H+;107.0022:[C6H4O2-H]+;123.1172:[C9H12+2H]+H+;135.1166:[C10H13+H]+H+ UHFFFAOYSA ASHFJTARVFWHHX 75.95684245816764 91.0536_352.6;93.0703_141.0;95.086_202.7;107.0022_411.4;123.1172_117.5;135.1166_238.0 6 25 1262 1262_CNP0166108 0.004549657718452216 0.561008711783077 InChI=1S/C15H16O3/c1-8-10-6-11-9(2)12(16)4-5-15(11,3)7-13(10)18-14(8)17/h4-5,11,13H,2,6-7H2,1,3H3 1856.0;1492.0;1392.0;1244.0;1639.0 2 91.0536:[C]([C])=[C][C][C][C]=[C];93.0703:[C]([C])=[C][C][C][C]=[C];107.0022:C1([C])=[C]C(=O)O[C]1[C];135.1166:[C]1=[C][C]C(=[C])[C]([C])C1([C])[C];175.0268:C1([C])=C([C][C]C(=[C])[C]=O)[C]OC1=O 244.109944372 CNP0227950 C15H16O3 91.0536:[C7H8-H]+;93.0703:[C7H8]+H+;107.0022:[C6H5O2-2H]+;135.1166:[C10H12+2H]+H+;175.0268:[C10H9O3-2H]+ UHFFFAOYSA VPYYTRFLULKROP 75.749617658862 91.0536_352.6;93.0703_141.0;107.0022_411.4;135.1166_238.0;175.0268_141.0 5 25 1262 1262_CNP0227950 0.0046535768394889085 0.5578602790122874 InChI=1S/C15H16O3/c1-9(2)8-17-12-5-6-13-10(3)11(4)15(16)18-14(13)7-12/h5-7H,1,8H2,2-4H3 708.0;1932.0;2032.0;2384.0;1068.0 2 91.0536:c([C])([c][C])c([c])[c];93.0703:c([C])([c][C])c([c])[c];95.086:[c]([c])[c]c([C])[c][C];107.0022:[c]1[c]c([c]c([c]1)o)[O];175.0268:[c]1[c]c([c]c2c1[c]c([C])c(=O)o2)[O] 244.109944372 CNP0177458 C15H16O3 91.0536:[C7H7]+;93.0703:[C7H7+H]+H+;95.086:[C7H8+2H]+H+;107.0022:[C6H3O2]+;175.0268:[C10H6O3]+H+ UHFFFAOYSA XTCPLNYSELTQER 75.32450379948193 91.0536_352.6;93.0703_141.0;95.086_202.7;107.0022_411.4;175.0268_141.0 5 25 1262 1262_CNP0177458 0.004470348261717087 0.5543562686679656 InChI=1S/C15H16O3/c1-10-4-12(16)8-14(6-10)18-15-7-11(2)5-13(9-15)17-3/h4-9,16H,1-3H3 1784.0;1672.0;720.0;920.0;808.0 2 87.0447:[c]([c][c][O])O[C];91.0536:c1([C])[c][c][c][c][c]1;93.0703:c1([C])[c][c][c][c][c]1;107.0022:[c]1[c]c([c]c([c]1)[O])[O];175.0268:[c]1[c]c([c]c([c]1)O[c][c][c]O[C])[O] 244.109944372 CNP0125024 C15H16O3 87.0447:[C4H4O2+2H]+H+;91.0536:[C7H6]+H+;93.0703:[C7H6+2H]+H+;107.0022:[C6H4O2-H]+;175.0268:[C10H8O3-H]+ UHFFFAOYSA MCACKYTWGZKQCS 74.85137844816349 87.0447_144.0;91.0536_352.6;93.0703_141.0;107.0022_411.4;175.0268_141.0 5 25 1262 1262_CNP0125024 0.004395809735812922 0.5543261262943858 InChI=1S/C15H16O3/c1-7-4-5-10-9(3)15(17)18-14(10)13-8(2)6-11(16)12(7)13/h6,13-14H,4-5H2,1-3H3 1308.0;2020.0;1920.0;1244.0;1604.0 2 93.0703:[C]([C][C][C])[C]=[C][C];95.086:[C]([C][C][C])[C]=[C][C];107.0022:[C]([C])C1=[C]C(=O)O[C]1;135.1166:[C]1[C]C([C])=[C][C][C]C1=[C][C];175.0268:[C]1=[C]C([C][C]1[C]2[C]=C([C])C(=O)O2)=O 244.109944372 CNP0325203 C15H16O3 93.0703:[C7H10-H]+;95.086:[C7H10]+H+;107.0022:[C6H5O2-2H]+;135.1166:[C10H12+2H]+H+;175.0268:[C10H6O3]+H+ UHFFFAOYSA XWPUMNNQRVKEPX 74.84730850552972 93.0703_141.0;95.086_202.7;107.0022_411.4;135.1166_238.0;175.0268_141.0 5 25 1262 1262_CNP0325203 0.00464362604820767 0.5531559868930321 InChI=1S/C15H16O3/c1-8-4-5-11-9(2)7-15(17)13(12(11)6-8)10(3)14(16)18-15/h4-7,10,13,17H,1-3H3 1768.0;696.0;1672.0;1836.0;2020.0;1520.0 2 87.0447:[C]([C])=[C][C]([O])[O];91.0536:[c]1[c]c([C])[c][c][c]1;93.0703:[c]([c][c][C])[c][C][C];95.086:[c]([C])[c][c][C][C][C];107.0022:[C]1([C])[C][C]([C])OC1=O;175.0268:[C]1=[C]C2([C]([C]([C])C(=O)O2)[c]c1[c])[O] 244.109944372 CNP0324687 C15H16O3 87.0447:[C4H5O2+H]+H+;91.0536:[C7H6]+H+;93.0703:[C7H8]+H+;95.086:[C7H9+H]+H+;107.0022:[C6H5O2-2H]+;175.0268:[C10H8O3-H]+ UHFFFAOYSA MBTLCIPIGUKEFI 74.68931165022529 87.0447_144.0;91.0536_352.6;93.0703_141.0;95.086_202.7;107.0022_411.4;175.0268_141.0 6 25 1262 1262_CNP0324687 0.00455645695221906 0.5529511665672838 InChI=1S/C15H16O3/c1-8(2)10-5-15(18)13(7-16)12-6-14(17)9(3)4-11(10)12/h4-8,17-18H,1-3H3 1324.0;1784.0;2448.0;2548.0;2548.0;2648.0 2 91.0536:c1([C])[c][c][c][c][c]1;93.0703:[C]([C])([C])c([c])[c][c];95.086:[C]([C])([C])c([c])[c][c];107.0022:[c]([c])c([C]=O)c([c])[O];135.1166:[C]([C])([C])[c]c([c][c][C])[c][c];175.0268:c1([C])[c][c]c([c]c1[O])c([C]=O)[c][O] 244.109944372 CNP0116552 C15H16O3 91.0536:[C7H4+2H]+H+;93.0703:[C7H9]+;95.086:[C7H9+H]+H+;107.0022:[C6H4O2-H]+;135.1166:[C10H12+2H]+H+;175.0268:[C10H8O3-H]+ UHFFFAOYSA GBYIRCXHWOBGHE 74.6616559988275 91.0536_352.6;93.0703_141.0;95.086_202.7;107.0022_411.4;135.1166_238.0;175.0268_141.0 6 25 1262 1262_CNP0116552 0.004507977019086882 0.5515744311146781 InChI=1S/C15H16O3/c1-7-4-5-10-8(2)15(17)18-14(10)13-9(3)12(16)6-11(7)13/h10-11,13-14H,1-6H2 1408.0;1392.0;1392.0;1592.0;1604.0 2 93.0703:[C]([C][C]=[C])[C][C]=[C];95.086:[C]([C]C(=[C])[C][C])[C];107.0022:C1(=[C])[C][C]([C])OC1=O;135.1166:[C]1[C]C(=[C])[C][C][C][C]1[C]=[C];175.0268:C1(=[C])C([C][C][C]1[C]2[C][C]C(=O)O2)=O 244.109944372 CNP0280472 C15H16O3 93.0703:[C7H9]+;95.086:[C7H10]+H+;107.0022:[C6H5O2-2H]+;135.1166:[C10H12+2H]+H+;175.0268:[C10H8O3-H]+ UHFFFAOYSA KNQLJJDOGQIMMT 74.47576372663653 93.0703_141.0;95.086_202.7;107.0022_411.4;135.1166_238.0;175.0268_141.0 5 25 1262 1262_CNP0280472 0.004580181196186334 0.5500129793080185 InChI=1S/C15H16O3/c1-8(2)12-7-11-5-4-10-6-9(3)17-15(16)13(10)14(11)18-12/h4-5,7-9H,6H2,1-3H3 696.0;1156.0;2032.0;1932.0;2132.0;1672.0 2 87.0447:[C]([C])([C])O[C]=O;91.0536:[c][c]c([C][C][C])[c];93.0703:[c][c]c([C][C][C])[c];95.086:[c][c]c([C][C][C])[c];107.0022:[C]1[C]c([c])[c]C(=O)O1;175.0268:[c]1[c]c([C])c(c2c1[c][c]o2)C(=O)[O] 244.109944372 CNP0430416 C15H16O3 87.0447:[C4H6O2]+H+;91.0536:[C7H8-H]+;93.0703:[C7H8]+H+;95.086:[C7H8+2H]+H+;107.0022:[C6H4O2-H]+;175.0268:[C10H5O3+H]+H+ UHFFFAOYSA JOSGRHHARYPBHV 74.2649303209105 87.0447_144.0;91.0536_352.6;93.0703_141.0;95.086_202.7;107.0022_411.4;175.0268_141.0 6 25 1262 1262_CNP0430416 0.00452961211056986 0.547071410964577 InChI=1S/C15H16O3/c1-8-4-5-9(2)12-7-15(17)13(6-11(8)12)10(3)14(16)18-15/h4-5,17H,6-7H2,1-3H3 1768.0;1672.0;1144.0;1572.0;2120.0;1156.0 2 87.0447:[C]([C])C([C])([O])[O];91.0536:[c]1[c][c][c][c]c1[C];93.0703:[c]([c][c][C])c([C])[c];95.086:c([C])([c])c([C])[c][C];107.0022:C1([C])=C([C])[C]OC1=O;175.0268:C1([C])=C2[C]c([c])[c][C]C2([O])OC1=O 244.109944372 CNP0236321 C15H16O3 87.0447:[C4H5O2+H]+H+;91.0536:[C7H5+H]+H+;93.0703:[C7H8]+H+;95.086:[C7H8+2H]+H+;107.0022:[C6H4O2-H]+;175.0268:[C10H8O3-H]+ UHFFFAOYSA DVZUGUCJUJYKHS 73.86774811562015 87.0447_144.0;91.0536_352.6;93.0703_141.0;95.086_202.7;107.0022_411.4;175.0268_141.0 6 25 1262 1262_CNP0236321 0.004481087506155628 0.5460590884265131 InChI=1S/C15H16O3/c1-7-4-12(16)14-8(2)5-13-11(6-10(7)14)9(3)15(17)18-13/h4,10-11,13H,3,5-6H2,1-2H3 1592.0;1592.0;1492.0;1392.0;1592.0;1604.0 2 87.0447:[C]([C])([C])O[C]=O;91.0536:C([C])(=[C])[C][C]=[C][C];93.0703:C([C])(=[C])[C][C]=[C][C];95.086:C([C])(=[C])[C][C]=[C][C];135.1166:C=1([C])[C][C][C]([C][C][C]1)[C]=[C];175.0268:C([C])([C][C]1[C]C(=[C])C(=O)O1)=[C][C]=O 244.109944372 CNP0230724 C15H16O3 87.0447:[C4H4O2+2H]+H+;91.0536:[C7H8-H]+;93.0703:[C7H8]+H+;95.086:[C7H8+2H]+H+;135.1166:[C10H12+2H]+H+;175.0268:[C10H9O3-2H]+ UHFFFAOYSA QRVNJKUZIQULFW 73.73106031809544 87.0447_144.0;91.0536_352.6;93.0703_141.0;95.086_202.7;135.1166_238.0;175.0268_141.0 6 25 1262 1262_CNP0230724 0.004638798102782891 0.541296943109228 InChI=1S/C15H16O3/c1-7-8-3-12(8)15(2)5-13-9(4-11(7)15)10(6-16)14(17)18-13/h5,8,11-12,16H,1,3-4,6H2,2H3 1044.0;1144.0;1492.0;1044.0;1060.0 2 91.0536:C1(=[C])[C]2[C][C]2[C][C]1;93.0703:C1(=[C])[C]2[C][C]2[C][C]1;95.086:C(=[C])([C][C][C])[C][C];107.0022:C1([C])=[C]C(=O)OC1=[C];135.1166:C1(=[C])[C]2[C][C]2C([C])([C])[C]1[C] 244.109944372 CNP0122701 C15H16O3 91.0536:[C7H7]+;93.0703:[C7H7+H]+H+;95.086:[C7H9+H]+H+;107.0022:[C6H3O2]+;135.1166:[C10H13+H]+H+ UHFFFAOYSA JIAZAZPRSFTUJT 73.08805660096287 91.0536_352.6;93.0703_141.0;95.086_202.7;107.0022_411.4;135.1166_238.0 5 25 1262 1262_CNP0122701 0.004495228893531221 0.5399242250991042 InChI=1S/C15H16O3/c1-11-14(17-2)10-13(18-15(11)16)9-8-12-6-4-3-5-7-12/h3-9,13H,10H2,1-2H3 1320.0;612.0;1772.0;1772.0;908.0 2 87.0447:[C]([C][C]O[C])[O];91.0536:[c]1[c][c][c]c([c]1)[C];93.0703:[c]([c])c([c][c])[C]=[C];107.0022:C1([C])=[C][C][C]OC1=O;175.0268:[C](=[C][c][c])[C]1[C]C(=[C]C(=O)O1)O[C] 244.109944372 CNP0338903 C15H16O3 87.0447:[C4H6O2]+H+;91.0536:[C7H6]+H+;93.0703:[C7H6+2H]+H+;107.0022:[C6H5O2-2H]+;175.0268:[C10H9O3-2H]+ UHFFFAOYSA CSMBYJHAWMUEKM 72.90270677976343 87.0447_144.0;91.0536_352.6;93.0703_141.0;107.0022_411.4;175.0268_141.0 5 25 1262 1262_CNP0338903 0.004482217381366427 0.5392726631815439 InChI=1S/C15H16O3/c1-7-4-5-10-9(3)15(17)18-14(10)13-8(2)6-11(16)12(7)13/h6,10,13-14H,3-5H2,1-2H3 1308.0;2020.0;1920.0;1592.0;1604.0 2 93.0703:[C]([C][C][C])[C][C]=[C];95.086:[C]([C][C][C])[C][C]=[C];107.0022:C1(=[C])[C][C]([C])OC1=O;135.1166:[C]1[C]C([C])=[C][C][C][C]1[C]=[C];175.0268:[C]1=[C]C([C][C]1[C]2[C]C(=[C])C(=O)O2)=O 244.109944372 CNP0408686 C15H16O3 93.0703:[C7H10-H]+;95.086:[C7H10]+H+;107.0022:[C6H5O2-2H]+;135.1166:[C10H12+2H]+H+;175.0268:[C10H6O3]+H+ UHFFFAOYSA SKNVIAFTENCNGB 72.81473030970221 93.0703_141.0;95.086_202.7;107.0022_411.4;135.1166_238.0;175.0268_141.0 5 25 1262 1262_CNP0408686 0.004620395298963968 0.5287433812348995 InChI=1S/C15H16O3/c1-8-6-13-11(9(2)14(16)18-13)7-12-10(8)4-5-15(12,3)17/h6-7,17H,4-5H2,1-3H3 1856.0;1320.0;1392.0;1592.0;796.0 2 91.0536:[C]1[C][c]c([c])[C]1[C];93.0703:[C][C]c([c][C])[c][c];95.086:[C][C]c([c][C])[c][c];107.0022:c1([C])[c]-c([c])oc1=O;175.0268:c1([C])c([c][c][C]([C])[O])-c([c])oc1=O 244.109944372 CNP0188996 C15H16O3 91.0536:[C7H7]+;93.0703:[C7H8]+H+;95.086:[C7H8+2H]+H+;107.0022:[C6H4O2-H]+;175.0268:[C10H9O3-2H]+ UHFFFAOYSA DKXQZTBLMOOZTA 71.3930249690745 91.0536_352.6;93.0703_141.0;95.086_202.7;107.0022_411.4;175.0268_141.0 5 25 1262 1262_CNP0188996 0.004425024350713415 0.5285415954003818 InChI=1S/C15H16O3/c1-7-4-5-10-8(2)6-11(16)13-9(3)15(17)18-14(13)12(7)10/h4-5,11,13-14,16H,3,6H2,1-2H3 1144.0;1408.0;1392.0;1592.0;1156.0 2 91.0536:[C]1=[C][C]=[C]C1=[C][C];93.0703:[C]([C])=[C][C]=C([C])[C];95.086:[C]([C])=[C][C]=C([C])[C];107.0022:C1(=[C])[C]([C])[C]OC1=O;175.0268:[C]=1[C][C]([C]2C(=[C])C(=O)O[C]2[C][C]1)[O] 244.109944372 CNP0181955 C15H16O3 91.0536:[C7H5+H]+H+;93.0703:[C7H8]+H+;95.086:[C7H8+2H]+H+;107.0022:[C6H4O2-H]+;175.0268:[C10H8O3-H]+ UHFFFAOYSA GAUDROBKOKWPEH 71.36577904669818 91.0536_352.6;93.0703_141.0;95.086_202.7;107.0022_411.4;175.0268_141.0 5 25 1262 1262_CNP0181955 0.004490845277226793 0.5234240324790457 InChI=1S/C15H16O3/c1-7-4-12(17)13-8(2)6-18-15(13)14-9(3)11(16)5-10(7)14/h6-7,10H,4-5H2,1-3H3 1656.0;1492.0;1392.0;796.0;1639.0 2 93.0703:[C]([C])([C])[C][C]=[C][C];95.086:[C]([C])([C])[C][C]=[C][C];107.0022:c1([C])[c]o[c]c1[C]=O;123.1172:[C]([C])([C])[C]1[C][C]C([C])=[C]1;175.0268:[c]([C])c([C]=O)c([C]=C([C])[C]=O)o[c] 244.109944372 CNP0266325 C15H16O3 93.0703:[C7H10-H]+;95.086:[C7H10]+H+;107.0022:[C6H4O2-H]+;123.1172:[C9H12+2H]+H+;175.0268:[C10H7O3]+ UHFFFAOYSA CLAPLFAABVVYOH 70.67478543733998 93.0703_141.0;95.086_202.7;107.0022_411.4;123.1172_117.5;175.0268_141.0 5 25 1262 1262_CNP0266325 0.004397985816295968 0.5226869472649054 InChI=1S/C15H16O3/c1-7-5-13-14(9(3)15(17)18-13)11-4-8(2)12(16)6-10(7)11/h4,6-7,13,16H,5H2,1-3H3 1856.0;1656.0;1256.0;1504.0;1404.0;2032.0 2 87.0447:[C]([C])C(=O)O[C];91.0536:c1([C])[c][c][c][c][c]1;93.0703:[C]([C])[C][C][C]=[C][C];95.086:[C]([C])[C][C][C]=[C][C];107.0022:C([C])(=[C][c][c])C(=O)[O];175.0268:c1([C])[c]c([c][c]c1[O])[C][C]O[C]=O 244.109944372 CNP0169262 C15H16O3 87.0447:[C4H4O2+2H]+H+;91.0536:[C7H4+2H]+H+;93.0703:[C7H10-H]+;95.086:[C7H10]+H+;107.0022:[C6H4O2-H]+;175.0268:[C10H7O3]+ UHFFFAOYSA CNHPRYNNWGQLLZ 70.57526127313285 87.0447_144.0;91.0536_352.6;93.0703_141.0;95.086_202.7;107.0022_411.4;175.0268_141.0 6 25 1262 1262_CNP0169262 0.0044712448436097394 0.5226869472649054 InChI=1S/C15H16O3/c1-7-5-13-14(9(3)15(17)18-13)11-6-12(16)8(2)4-10(7)11/h4,6-7,13,16H,5H2,1-3H3 1856.0;1656.0;1256.0;1504.0;1404.0;2032.0 2 87.0447:[C]([C])C(=O)O[C];91.0536:c1([C])[c][c][c][c][c]1;93.0703:[C]([C])[C][C][C]=[C][C];95.086:[C]([C])[C][C][C]=[C][C];107.0022:C([C])(=[C][c][c])C(=O)[O];175.0268:c1([C])[c][c]c([c]c1[O])[C][C]O[C]=O 244.109944372 CNP0314626 C15H16O3 87.0447:[C4H4O2+2H]+H+;91.0536:[C7H4+2H]+H+;93.0703:[C7H10-H]+;95.086:[C7H10]+H+;107.0022:[C6H4O2-H]+;175.0268:[C10H7O3]+ UHFFFAOYSA JNBSQRJGTJOEJS 70.57526127313285 87.0447_144.0;91.0536_352.6;93.0703_141.0;95.086_202.7;107.0022_411.4;175.0268_141.0 6 25 1262 1262_CNP0314626 0.0044684160552259725 0.5214486630421734 InChI=1S/C15H16O3/c1-9-6-14(18-8-9)15(17)11(3)12-5-4-10(2)13(16)7-12/h4-8,11,16H,1-3H3 1903.0;1672.0;808.0;1572.0;1672.0;2779.0 2 87.0447:[C]([C])C([c]o)=O;91.0536:[c]1[c]c([C])[c][c][c]1;93.0703:[c]([c][c][C])[c][C][C];95.086:[c]([c][c][C])[c][C][C];107.0022:[C]([C])([c][c])C([c]o)=O;175.0268:[c]1[c]c(C([C]([C])[c][c][c][O])=O)o[c]1 244.109944372 CNP0248851 C15H16O3 87.0447:[C4H4O2+2H]+H+;91.0536:[C7H5+H]+H+;93.0703:[C7H9]+;95.086:[C7H9+H]+H+;107.0022:[C6H5O2-2H]+;175.0268:[C10H8O3-H]+ UHFFFAOYSA YKGRPAXRFUOTAY 70.4080632342168 87.0447_144.0;91.0536_352.6;93.0703_141.0;95.086_202.7;107.0022_411.4;175.0268_141.0 6 25 1262 1262_CNP0248851 0.004364202957406454 0.5193014338731297 InChI=1S/C15H16O3/c1-7-4-12(16)14-8(2)5-13-11(6-10(7)14)9(3)15(17)18-13/h4,6,9,11,13H,5H2,1-3H3 1592.0;2020.0;1656.0;1656.0;1668.0;1604.0 2 87.0447:[C]([C])([C])O[C]=O;91.0536:C([C])(=[C])[C][C]=[C][C];93.0703:[C]([C])[C]=[C][C][C][C];95.086:[C]([C])[C][C][C][C][C];135.1166:C=1([C])[C][C][C]([C]=[C][C]1)[C][C];175.0268:[C]1([C])[C]([C]=[C][C]C([C])=O)[C]OC1=O 244.109944372 CNP0210858 C15H16O3 87.0447:[C4H4O2+2H]+H+;91.0536:[C7H7]+;93.0703:[C7H9]+;95.086:[C7H11]+;135.1166:[C10H12+2H]+H+;175.0268:[C10H8O3-H]+ UHFFFAOYSA FRBORWNVTCITAQ 70.11813584955274 87.0447_144.0;91.0536_352.6;93.0703_141.0;95.086_202.7;135.1166_238.0;175.0268_141.0 6 25 1262 1262_CNP0210858 0.004490381768852525 0.5152057936098647 InChI=1S/C15H16O3/c1-9-4-5-12(8-14(9)16)10(2)6-13-7-11(3)15(17)18-13/h4-8,10,16H,1-3H3 1672.0;808.0;1056.0;1156.0;2120.0 2 91.0536:[c]1[c]c([C])[c][c][c]1;93.0703:[C]([C])[C]=[C][C]=[C][C];95.086:[C]([C])[C]=[C][C]=[C][C];107.0022:[C]([C])([C]=[C]O[C]=O)[c];175.0268:[C]([C]=C1[C]=C([C])C(=O)O1)[c][c][c][O] 244.109944372 CNP0364053 C15H16O3 91.0536:[C7H5+H]+H+;93.0703:[C7H9]+;95.086:[C7H9+H]+H+;107.0022:[C6H5O2-2H]+;175.0268:[C10H8O3-H]+ UHFFFAOYSA LYKZQZBBOGVEJA 69.56512628393565 91.0536_352.6;93.0703_141.0;95.086_202.7;107.0022_411.4;175.0268_141.0 5 25 1262 1262_CNP0364053 0.004383462938066389 0.5077672439953038 InChI=1S/C15H16O3/c1-8-10-4-6-15(3)7-5-11(16)9(2)12(15)13(10)18-14(8)17/h4-8,10,13H,1-3H3 1756.0;1492.0;1392.0;1392.0;1244.0;2132.0 2 87.0447:[C]([C])C(=O)O[C];91.0536:[C](=[C][C])[C]([C])[C]=[C];93.0703:[C](=[C][C])[C]([C])[C]=[C];95.086:[C](=[C][C][C][C])[C][C];107.0022:[C]=[C][C]1[C]C(=O)O[C]1;135.1166:[C]1=[C][C]([C][C])[C][C]C1([C])[C] 244.109944372 CNP0318476 C15H16O3 87.0447:[C4H5O2+H]+H+;91.0536:[C7H8-H]+;93.0703:[C7H8]+H+;95.086:[C7H10]+H+;107.0022:[C6H5O2-2H]+;135.1166:[C10H12+2H]+H+ UHFFFAOYSA ZEGCVEWSCPBQRU 68.56074386098082 87.0447_144.0;91.0536_352.6;93.0703_141.0;95.086_202.7;107.0022_411.4;135.1166_238.0 6 25 1262 1262_CNP0318476 0.004444609824960562 0.4971207236013523 InChI=1S/C15H16O3/c1-8-9-6-15-5-4-11(16)14(15,3)13(15,2)7-10(9)18-12(8)17/h4-5,9-10H,1,6-7H2,2-3H3 1492.0;1492.0;1392.0;1592.0;1639.0 2 93.0703:C1([C])([C])[C]([C])[C]1[C];95.086:C1([C])([C])[C]([C])[C]1[C];123.1172:[C](=[C])C1([C])C([C])([C])[C]1[C];135.1166:[C]1=[C][C]C2([C])C([C])([C])C12[C];175.0268:[C](=[C][C]=O)[C][C][C]1C(=[C])C(=O)O[C]1 244.109944372 CNP0317380 C15H16O3 93.0703:[C7H10-H]+;95.086:[C7H10]+H+;123.1172:[C9H12+2H]+H+;135.1166:[C10H12+2H]+H+;175.0268:[C10H8O3-H]+ UHFFFAOYSA HNZWFZXLCGRGDK 67.12320852097537 93.0703_141.0;95.086_202.7;123.1172_117.5;135.1166_238.0;175.0268_141.0 5 25 1262 1262_CNP0317380 0.004459889395627475 0.4891274094280677 InChI=1S/C15H16O3/c1-8-4-3-5-10-12(8)11(6-16)13-9(2)7-18-15(13)14(10)17/h6-8,17H,3-5H2,1-2H3 696.0;1324.0;1224.0;1572.0 2 93.0703:[C]1[C][C][c][c][C]1[C];95.086:[C]1[C][C][c][c][C]1[C];107.0022:[c]1[c]o[c]c1[c][C]=O;175.0268:c1([C])[c]oc2c1c([C]=O)[c][c]c2[O] 244.109944372 CNP0326783 C15H16O3 93.0703:[C7H10-H]+;95.086:[C7H10]+H+;107.0022:[C6H2O2]+H+;175.0268:[C10H6O3]+H+ UHFFFAOYSA DPPNXGXKFMEGBU 66.04391959063236 93.0703_141.0;95.086_202.7;107.0022_411.4;175.0268_141.0 4 25 1262 1262_CNP0326783 0.004374411964346619 0.4844653291639109 InChI=1S/C15H16O3/c1-8-7-17-11-6-9-4-3-5-10-14(16)18-13(12(8)11)15(9,10)2/h5,7,9,13H,3-4,6H2,1-2H3 1492.0;1392.0;1492.0;1592.0;1604.0 2 93.0703:[C]([C])=[C][C]([C])[C][C];95.086:[C]([C])=[C][C]([C])[C][C];107.0022:C1(=[C])C(=O)O[C][C]1[C];123.1172:[C]1[C][C]=[C]C([C])([C]1[C])[C];175.0268:[C]([C])=[C]C(=O)O[C]c1c([C])[c]o[c]1 244.109944372 CNP0323701 C15H16O3 93.0703:[C7H9]+;95.086:[C7H9+H]+H+;107.0022:[C6H5O2-2H]+;123.1172:[C9H12+2H]+H+;175.0268:[C10H8O3-H]+ UHFFFAOYSA KROCVIWNITXTIQ 65.41442705319497 93.0703_141.0;95.086_202.7;107.0022_411.4;123.1172_117.5;175.0268_141.0 5 25 1262 1262_CNP0323701 0.004369404564577045 0.4837752518884654 InChI=1S/C15H16O3/c1-6-8-4-9(8)15(3)5-10-11(13(16)12(6)15)7(2)14(17)18-10/h5,8-9,12-13,16H,1,4H2,2-3H3 1044.0;1144.0;1492.0;796.0;1244.0 2 91.0536:C1(=[C])[C]2[C][C]2[C][C]1;93.0703:C1(=[C])[C]2[C][C]2[C][C]1;95.086:[C](=[C])[C][C]([C])[C][C];107.0022:C1([C])=[C]C(=[C])OC1=O;120.9813:C1(=[C])C(=[C]C(=O)O1)[C][O] 244.109944372 CNP0240973 C15H16O3 91.0536:[C7H7]+;93.0703:[C7H7+H]+H+;95.086:[C7H9+H]+H+;107.0022:[C6H4O2-H]+;120.9813:[C6H3O3-2H]+ UHFFFAOYSA BMSHIMSHONQYAQ 65.32125008700504 91.0536_352.6;93.0703_141.0;95.086_202.7;107.0022_411.4;120.9813_129.3 5 25 1262 1262_CNP0240973 0.00432343065719464 0.4834117944561682 InChI=1S/C15H16O3/c1-8(2)14-13(16)11-5-4-10-6-9(3)17-7-12(10)15(11)18-14/h4-6,8,14H,7H2,1-3H3 1156.0;1156.0;1932.0;2044.0;1572.0 2 87.0447:[C]([C])[C]([C]=O)[O];91.0536:[c]([c][c][C]=[C][C])[c];93.0703:[C]([C])=[C]c([c])[c][C];107.0022:[c]([c])c1C([C]O[c]1)=O;175.0268:[c]1[c]c2[C]=[C]O[C]c2c(c1[C]=O)[O] 244.109944372 CNP0219738 C15H16O3 87.0447:[C4H5O2+H]+H+;91.0536:[C7H6]+H+;93.0703:[C7H7+H]+H+;107.0022:[C6H3O2]+;175.0268:[C10H5O3+H]+H+ UHFFFAOYSA SVFIJYQKYCVHPU 65.2721746253348 87.0447_144.0;91.0536_352.6;93.0703_141.0;107.0022_411.4;175.0268_141.0 5 25 1262 1262_CNP0219738 0.004327193137676537 0.4830666441587711 InChI=1S/C15H16O3/c1-2-3-10-4-6-14(17)12(8-10)13-9-11(16)5-7-15(13)18/h4-9,16-18H,2-3H2,1H3 1324.0;1684.0;1324.0;1224.0;2548.0 2 91.0536:[C]([C])[C][c][c][c][c];93.0703:[C]([C])[C]c([c][c])[c];95.086:[C]([C])[C]c([c][c])[c];107.0022:c([c])(-[c][c][O])c([c])[O];175.0268:[c]1[c]c([c]c(-c([c])c([c])[O])c1[O])[O] 244.109944372 CNP0410094 C15H16O3 91.0536:[C7H8-H]+;93.0703:[C7H10-H]+;95.086:[C7H10]+H+;107.0022:[C6H4O2-H]+;175.0268:[C10H8O3-H]+ UHFFFAOYSA PJMVILRJLVQTBV 65.22557106550848 91.0536_352.6;93.0703_141.0;95.086_202.7;107.0022_411.4;175.0268_141.0 5 25 1262 1262_CNP0410094 0.004226842191904491 0.4804094029724752 InChI=1S/C15H16O3/c1-9(2)12-5-4-11(8-16)13-6-3-10(15(17)18)7-14(12)13/h3-7,9,16H,8H2,1-2H3,(H,17,18) 1324.0;1772.0;1572.0;1672.0;1936.0 2 91.0536:[c]([c][c])[c][C]([C])[C];93.0703:[c]([c][c])[c][C]([C])[C];95.086:[c]([c][c])[c][C]([C])[C];107.0022:[c][c]c([c][c])C(=O)[O];175.0268:[c]1[c]c([c][c]c1c([c])[C][O])C(=O)[O] 244.109944372 CNP0356607 C15H16O3 91.0536:[C7H9-2H]+;93.0703:[C7H9]+;95.086:[C7H9+H]+H+;107.0022:[C6H4O2-H]+;175.0268:[C10H8O3-H]+ UHFFFAOYSA XDFBDNHBCVBCQX 64.86677983880979 91.0536_352.6;93.0703_141.0;95.086_202.7;107.0022_411.4;175.0268_141.0 5 25 1262 1262_CNP0356607 0.004388809700711869 0.4707219626423854 InChI=1S/C15H16O3/c1-7(2)12-10-5-9(4)14(17)15(18)13(10)8(3)6-11(12)16/h5-7,16H,1-4H3 1308.0;1920.0;2020.0;1772.0;1672.0 2 91.0536:[c]([C])[c][c][C]=[C][C];93.0703:[c]([C])[c][c][C]=[C][C];102.9701:[C]1=[C][c][c]C(C1=O)=O;107.0022:[C]1=[C][c][c]C(C1=O)=O;175.0268:c1([C])[c]c([c]c([C])c1C([C]=O)=O)[O] 244.109944372 CNP0312956 C15H16O3 91.0536:[C7H7]+;93.0703:[C7H7+H]+H+;102.9701:[C6HO2-2H]+;107.0022:[C6HO2+H]+H+;175.0268:[C10H6O3]+H+ UHFFFAOYSA KAIIHLMDZDKJOC 63.55874328664109 91.0536_352.6;93.0703_141.0;102.9701_123.4;107.0022_411.4;175.0268_141.0 5 25 1262 1262_CNP0312956 0.004301882975297609 0.4703646626111881 InChI=1S/C15H16O3/c1-7-4-5-10(16)13-9(3)11-8(2)6-18-15(11)14(17)12(7)13/h6-7,17H,4-5H2,1-3H3 1144.0;2067.0;1967.0;2167.0;2120.0 2 91.0536:[C]1[C][C]([C])[c][c][C]1;93.0703:[C]1[C][C]([C])[c][c][C]1;95.086:[C]1[C][C]([C])[c][c][C]1;107.0022:[C]([C])c([c][C]=O)[c][O];175.0268:[c]1[c]oc2c1c([C])c([C]=O)[c]c2[O] 244.109944372 CNP0113327 C15H16O3 91.0536:[C7H8-H]+;93.0703:[C7H8]+H+;95.086:[C7H8+2H]+H+;107.0022:[C6H5O2-2H]+;175.0268:[C10H5O3+H]+H+ UHFFFAOYSA BDSJUQVHHBRBAC 63.51049922164846 91.0536_352.6;93.0703_141.0;95.086_202.7;107.0022_411.4;175.0268_141.0 5 25 1262 1262_CNP0113327 0.004335349985924912 0.4679318632973501 InChI=1S/C15H16O3/c1-9-6-13-10(2)8-18-15(13)7-12(9)14(17)5-4-11(3)16/h6-8H,4-5H2,1-3H3 896.0;1803.0;2779.0;2579.0;2779.0;1772.0 2 87.0447:[C]([C][C]=O)[C]=O;91.0536:c1([C])[c][c][c][c][c]1;93.0703:[c]([C])[c][c]c([C])[c];95.086:[c]([C])[c][c]c([C])[c];107.0022:[C]([C][C]=O)C([c][c])=O;175.0268:[C]([C]C([C])=O)C([c][c]c([c][c])o)=O 244.109944372 CNP0131983 C15H16O3 87.0447:[C4H4O2+2H]+H+;91.0536:[C7H5+H]+H+;93.0703:[C7H8]+H+;95.086:[C7H8+2H]+H+;107.0022:[C6H5O2-2H]+;175.0268:[C10H9O3-2H]+ UHFFFAOYSA BIQIXQNJOKXALH 63.18201302527861 87.0447_144.0;91.0536_352.6;93.0703_141.0;95.086_202.7;107.0022_411.4;175.0268_141.0 6 25 1262 1262_CNP0131983 0.004322847497756582 0.4640067093041082 InChI=1S/C15H16O3/c1-8-3-4-11-10(6-16)5-12-13(9(2)7-18-12)14(11)15(8)17/h5,7-8,16H,3-4,6H2,1-2H3 1144.0;2067.0;1967.0;2167.0;2415.0 2 91.0536:[C]1[C][C]([C])[C][c][c]1;93.0703:[C]1[C][C]([C])[C][c][c]1;95.086:[C]1[C][C]([C])[C][c][c]1;107.0022:c([C])([c]o)[c][c][C]=O;175.0268:[c]1[c]oc2[c]c([C][O])[c]c(c12)[C]=O 244.109944372 CNP0279185 C15H16O3 91.0536:[C7H8-H]+;93.0703:[C7H8]+H+;95.086:[C7H8+2H]+H+;107.0022:[C6H4O2-H]+;175.0268:[C10H5O3+H]+H+ UHFFFAOYSA SZOPCKPNYNJXGG 62.65202319090471 91.0536_352.6;93.0703_141.0;95.086_202.7;107.0022_411.4;175.0268_141.0 5 25 1262 1262_CNP0279185 0.004386911294884729 0.4553334884580547 InChI=1S/C15H16O3/c1-8-11(16)6-9-5-10-12(17)13(2,3)7-15(10,18)14(8,9)4/h5-6,18H,1,7H2,2-4H3 1144.0;1439.0;1639.0;1392.0 2 91.0536:C1(=[C])[C][C]=[C][C]1[C];93.0703:C1(=[C])[C][C]=[C][C]1[C];107.0022:[C]([C]=[C][C]=O)=[C][C]=O;175.0268:C1(=[C])C([C]=C2[C]=C([C]=O)[C]([C]12)[O])=O 244.109944372 CNP0117092 C15H16O3 91.0536:[C7H6]+H+;93.0703:[C7H6+2H]+H+;107.0022:[C6H2O2]+H+;175.0268:[C10H5O3+H]+H+ UHFFFAOYSA JHGIQUYJFHGGCR 61.48093056941711 91.0536_352.6;93.0703_141.0;107.0022_411.4;175.0268_141.0 4 25 1262 1262_CNP0117092 0.0042182398471795664 0.4540738638694491 InChI=1S/C15H16O3/c1-17-14-8-7-13(10-16)9-15(14)18-11-12-5-3-2-4-6-12/h2-9,16H,10-11H2,1H3 1672.0;360.0;1784.0;460.0 2 87.0447:[c]([c]O[C])O[C];91.0536:[c]1[c][c][c]c([c]1)[C];93.0703:[c]1[c][c][c]c([c]1)[C];175.0268:[c]1[c]c([c]c(c1[O])O[C][c][c])[C][O] 244.109944372 CNP0290223 C15H16O3 87.0447:[C4H5O2+H]+H+;91.0536:[C7H7]+;93.0703:[C7H7+H]+H+;175.0268:[C10H9O3-2H]+ UHFFFAOYSA USBKCBSYNCWKLB 61.3108510698006 87.0447_144.0;91.0536_352.6;93.0703_141.0;175.0268_141.0 4 25 1262 1262_CNP0290223 0.004111279449555622 0.4442846531301123 InChI=1S/C15H16O3/c1-18-15-9-12(8-14(17)10-15)3-2-11-4-6-13(16)7-5-11/h4-10,16-17H,2-3H2,1H3 1324.0;808.0;1572.0;1772.0;808.0 2 87.0447:[c]([c][c]O[C])[O];91.0536:[c]1[c]c([C])[c][c][c]1;93.0703:[C][C]c([c][c])[c][c];95.086:[C][C]c([c][c])[c][c];107.0022:[c]1[c]c([c]c([c]1)[O])[O] 244.109944372 CNP0191765 C15H16O3 87.0447:[C4H5O2+H]+H+;91.0536:[C7H5+H]+H+;93.0703:[C7H8]+H+;95.086:[C7H8+2H]+H+;107.0022:[C6H4O2-H]+ UHFFFAOYSA NSBYGUHECONSDC 59.98907307400093 87.0447_144.0;91.0536_352.6;93.0703_141.0;95.086_202.7;107.0022_411.4 5 25 1262 1262_CNP0191765 0.004190599083392424 0.4442846531301123 InChI=1S/C15H16O3/c1-18-15-9-6-12(10-14(15)17)3-2-11-4-7-13(16)8-5-11/h4-10,16-17H,2-3H2,1H3 1324.0;808.0;1572.0;1772.0;808.0 2 87.0447:c([c])([c][O])O[C];91.0536:[c]1[c]c([C])[c][c][c]1;93.0703:[C][C]c([c][c])[c][c];95.086:[C][C]c([c][c])[c][c];107.0022:[c]1[c][c][c]c(c1[O])[O] 244.109944372 CNP0268551 C15H16O3 87.0447:[C4H5O2+H]+H+;91.0536:[C7H5+H]+H+;93.0703:[C7H8]+H+;95.086:[C7H8+2H]+H+;107.0022:[C6H4O2-H]+ UHFFFAOYSA GUNRICIIRFLJKK 59.98907307400093 87.0447_144.0;91.0536_352.6;93.0703_141.0;95.086_202.7;107.0022_411.4 5 25 1262 1262_CNP0268551 0.004181135134524865 0.4442846531301123 InChI=1S/C15H16O3/c1-18-14-4-2-3-12(15(14)17)8-5-11-6-9-13(16)10-7-11/h2-4,6-7,9-10,16-17H,5,8H2,1H3 1324.0;808.0;1572.0;1772.0;808.0 2 87.0447:c([c])([c][O])O[C];91.0536:[c]1[c]c([C])[c][c][c]1;93.0703:[C][C]c([c][c])[c][c];95.086:[C][C]c([c][c])[c][c];107.0022:[c]1[c][c]c(c([c]1)[O])[O] 244.109944372 CNP0285611 C15H16O3 87.0447:[C4H5O2+H]+H+;91.0536:[C7H5+H]+H+;93.0703:[C7H8]+H+;95.086:[C7H8+2H]+H+;107.0022:[C6H4O2-H]+ UHFFFAOYSA ONFZEXJNGDWHGC 59.98907307400093 87.0447_144.0;91.0536_352.6;93.0703_141.0;95.086_202.7;107.0022_411.4 5 25 1262 1262_CNP0285611 0.004178985947646186 0.4442846531301123 InChI=1S/C15H16O3/c1-18-15-9-12(8-14(17)10-15)6-5-11-3-2-4-13(16)7-11/h2-4,7-10,16-17H,5-6H2,1H3 1324.0;808.0;1572.0;1772.0;808.0 2 87.0447:[c]([c][c]O[C])[O];91.0536:[c]1[c][c][c][c]c1[C];93.0703:[c]([c][c])c([C][C])[c];95.086:[c]([c][c])c([C][C])[c];107.0022:[c]1[c]c([c]c([c]1)[O])[O] 244.109944372 CNP0285815 C15H16O3 87.0447:[C4H5O2+H]+H+;91.0536:[C7H5+H]+H+;93.0703:[C7H8]+H+;95.086:[C7H8+2H]+H+;107.0022:[C6H4O2-H]+ UHFFFAOYSA VYQXIUVIYICVCM 59.98907307400093 87.0447_144.0;91.0536_352.6;93.0703_141.0;95.086_202.7;107.0022_411.4 5 25 1262 1262_CNP0285815 0.0041863598088834 0.423486739428291 InChI=1S/C15H16O3/c1-8-10-6-11-9(2)12(16)4-5-15(11,3)7-13(10)18-14(8)17/h4-5,10,13H,1,6-7H2,2-3H3 1856.0;1492.0;1392.0;1639.0 2 91.0536:[C](=[C])[C][C][C]=[C][C];93.0703:[C](=[C])[C][C][C]=[C][C];135.1166:[C]1=[C][C]C([C])=C([C])C1([C])[C];175.0268:C1(=[C])[C]([C][C]=C([C])[C]=O)[C]OC1=O 244.109944372 CNP0195309 C15H16O3 91.0536:[C7H8-H]+;93.0703:[C7H8]+H+;135.1166:[C10H12+2H]+H+;175.0268:[C10H9O3-2H]+ UHFFFAOYSA ONPJVBQNWRHOKG 57.180856413679024 91.0536_352.6;93.0703_141.0;135.1166_238.0;175.0268_141.0 4 25 1262 1262_CNP0195309 0.0042844398047646795 0.423486739428291 InChI=1S/C15H16O3/c1-8-10-6-11-9(2)12(16)4-5-15(11,3)7-13(10)18-14(8)17/h4-5,10-11,13H,1-2,6-7H2,3H3 1856.0;1492.0;1392.0;1639.0 2 91.0536:[C](=[C])[C][C][C][C]=[C];93.0703:[C](=[C])[C][C][C][C]=[C];135.1166:[C]1=[C][C]C(=[C])[C]([C])C1([C])[C];175.0268:C1(=[C])[C]([C][C]C(=[C])[C]=O)[C]OC1=O 244.109944372 CNP0413219 C15H16O3 91.0536:[C7H8-H]+;93.0703:[C7H8]+H+;135.1166:[C10H12+2H]+H+;175.0268:[C10H9O3-2H]+ UHFFFAOYSA LXMUZMFQJGRVFW 57.180856413679024 91.0536_352.6;93.0703_141.0;135.1166_238.0;175.0268_141.0 4 25 1262 1262_CNP0413219 0.004291190052261505 0.4201328359584756 InChI=1S/C15H16O3/c1-8-4-5-11-7-15(18-14(17)10(11)3)9(2)6-12(16)13(8)15/h6,11H,3-5,7H2,1-2H3 1308.0;1492.0;1392.0;1592.0 2 93.0703:[C]([C]C([C])=[C])[C][C];95.086:[C]([C]C([C])=[C])[C][C];107.0022:C1(=[C])[C][C][C]OC1=O;175.0268:[C]1=[C]C([C]C21[C][C]C(=[C])C(=O)O2)=O 244.109944372 CNP0179755 C15H16O3 93.0703:[C7H10-H]+;95.086:[C7H10]+H+;107.0022:[C6H5O2-2H]+;175.0268:[C10H6O3]+H+ UHFFFAOYSA APCVEXBOZSBQLY 56.727999086925976 93.0703_141.0;95.086_202.7;107.0022_411.4;175.0268_141.0 4 25 1262 1262_CNP0179755 0.004185593950107645 0.406543057595341 InChI=1S/C15H16O3/c1-8-4-6-11-10(3)14(16)18-13(11)15(17)9(2)5-7-12(8)15/h5,7,11,13,17H,2-4,6H2,1H3 1244.0;1392.0;1044.0;1144.0 2 91.0536:[C](=[C][C]=[C])[C]=[C][C];93.0703:[C][C]C([C])=[C][C]=[C];95.086:[C][C]C([C])=[C][C]=[C];175.0268:[C]1[C][C]=[C][C]([C]2[C]1C(=[C])C(=O)O2)[O] 244.109944372 CNP0158688 C15H16O3 91.0536:[C7H7]+;93.0703:[C7H9]+;95.086:[C7H9+H]+H+;175.0268:[C10H9O3-2H]+ UHFFFAOYSA FRVKBFCCNPHLBB 54.89305340167223 91.0536_352.6;93.0703_141.0;95.086_202.7;175.0268_141.0 4 25 1262 1262_CNP0158688 0.004158188092556939 0.3989685837634864 InChI=1S/C15H16O3/c1-18-13-9-12(17)8-10-2-5-15(14(10)13)6-3-11(16)4-7-15/h3,6,8-9,17H,2,4-5,7H2,1H3 1324.0;1539.0;1439.0;1639.0;1056.0 2 87.0447:[c]([c][c]O[C])[O];91.0536:[C]1=[C][C][C][C][C]1[C];93.0703:[C]1=[C][C][C][C][C]1[C];95.086:[C]1=[C][C][C][C][C]1[C];107.0022:[c]1[c]c([c]c([c]1)[O])[O] 244.109944372 CNP0154404 C15H16O3 87.0447:[C4H5O2+H]+H+;91.0536:[C7H8-H]+;93.0703:[C7H8]+H+;95.086:[C7H8+2H]+H+;107.0022:[C6H3O2]+ UHFFFAOYSA INYHBBQIKOOHDX 53.87031795268709 87.0447_144.0;91.0536_352.6;93.0703_141.0;95.086_202.7;107.0022_411.4 5 25 1262 1262_CNP0154404 0.004056739200906756 0.3989685837634864 InChI=1S/C15H16O3/c1-18-12-8-10-2-5-15(14(10)13(17)9-12)6-3-11(16)4-7-15/h3,6,8-9,17H,2,4-5,7H2,1H3 1324.0;1539.0;1439.0;1639.0;1056.0 2 87.0447:[c]([c][c][O])O[C];91.0536:[C]1=[C][C][C][C][C]1[C];93.0703:[C]1=[C][C][C][C][C]1[C];95.086:[C]1=[C][C][C][C][C]1[C];107.0022:[c]1[c]c([c]c([c]1)[O])[O] 244.109944372 CNP0309212 C15H16O3 87.0447:[C4H5O2+H]+H+;91.0536:[C7H8-H]+;93.0703:[C7H8]+H+;95.086:[C7H8+2H]+H+;107.0022:[C6H3O2]+ UHFFFAOYSA MVYJADZNMQXLJB 53.87031795268709 87.0447_144.0;91.0536_352.6;93.0703_141.0;95.086_202.7;107.0022_411.4 5 25 1262 1262_CNP0309212 0.004060927325832613 0.3864413658724329 InChI=1S/C15H16O3/c1-11-8-14(18-9-11)15(16)12(2)4-3-5-13-6-7-17-10-13/h3,5-10,12H,4H2,1-2H3 1903.0;1803.0;1772.0;1572.0;1672.0 2 87.0447:[C]([C])C([c]o)=O;91.0536:[C]([C]=[C][c][c])[C][C];93.0703:[C]([C]=[C][c][c])[C][C];95.086:[C]([C]=[C][c][c])[C][C];175.0268:[C]([C]=[C]c1[c][c]o[c]1)[C]C([c]o)=O 244.109944372 CNP0245688 C15H16O3 87.0447:[C4H4O2+2H]+H+;91.0536:[C7H9-2H]+;93.0703:[C7H9]+;95.086:[C7H9+H]+H+;175.0268:[C10H8O3-H]+ UHFFFAOYSA NRWXWRZNEGCBQV 52.17884338973329 87.0447_144.0;91.0536_352.6;93.0703_141.0;95.086_202.7;175.0268_141.0 5 25 1262 1262_CNP0245688 0.003960862354057994 0.3856535599967337 InChI=1S/C15H16O3/c1-11(16)15(12-7-3-2-4-8-12)18-14-10-6-5-9-13(14)17/h2-11,15-17H,1H3 1572.0;1772.0;708.0;908.0 2 87.0447:[C]([C])([C]O[c])[O];91.0536:[c]1[c][c][c]c([c]1)[C];93.0703:[c]1[c][c][c]c([c]1)[C];175.0268:[c]1[c][c][c]c([c]1)[C]([C][O])O[c][c][O] 244.109944372 CNP0000092 C15H16O3 87.0447:[C4H6O2]+H+;91.0536:[C7H6]+H+;93.0703:[C7H6+2H]+H+;175.0268:[C10H9O3-2H]+ UHFFFAOYSA RNGCFDHRKNSIIK 52.07247072096679 87.0447_144.0;91.0536_352.6;93.0703_141.0;175.0268_141.0 4 25 1262 1262_CNP0000092 0.003973281853864033 0.3850399218764112 InChI=1S/C15H16O3/c1-7-4-14-12(9(3)15(17)18-14)5-11-8(2)13(16)6-10(7)11/h10-12,14H,1-6H2 1592.0;1492.0;1392.0;1592.0;1604.0 2 87.0447:[C]([C])([C])O[C]=O;91.0536:[C](=[C])[C]([C])[C][C]=[C];93.0703:[C](=[C])[C]([C])[C][C]=[C];95.086:[C](=[C])[C]([C])[C][C]=[C];135.1166:C1(=[C])[C][C][C]([C][C][C]1)[C]=[C] 244.109944372 CNP0412941 C15H16O3 87.0447:[C4H4O2+2H]+H+;91.0536:[C7H8-H]+;93.0703:[C7H8]+H+;95.086:[C7H8+2H]+H+;135.1166:[C10H12+2H]+H+ UHFFFAOYSA AMUMWJJQRHRDOL 51.98961487217328 87.0447_144.0;91.0536_352.6;93.0703_141.0;95.086_202.7;135.1166_238.0 5 25 1262 1262_CNP0412941 0.00411697685016363 0.3792981966112164 InChI=1S/C15H16O3/c1-18-15-5-3-2-4-12(15)7-6-11-8-13(16)10-14(17)9-11/h2-5,8-10,16-17H,6-7H2,1H3 808.0;1784.0;1572.0;1772.0 2 91.0536:[c]1[c][c]c([C])[c][c]1;93.0703:[c]([c][c][c][C][C])[c];95.086:[c]([c][c][c][C][C])[c];175.0268:[C]([C]c1[c]c([c]c([c]1)[O])[O])[c][c][O] 244.109944372 CNP0291237 C15H16O3 91.0536:[C7H5+H]+H+;93.0703:[C7H8]+H+;95.086:[C7H8+2H]+H+;175.0268:[C10H9O3-2H]+ UHFFFAOYSA ZXGSOIIHJOKSSX 51.21434439168758 91.0536_352.6;93.0703_141.0;95.086_202.7;175.0268_141.0 4 25 1262 1262_CNP0291237 0.003978362087696636 0.3731217301906141 InChI=1S/C15H16O3/c1-7(2)12-9-4-8(3)5-11-13(9)10(6-18-11)14(16)15(12)17/h4-5,7,16-17H,6H2,1-3H3 1572.0;2296.0;2448.0;2448.0 2 91.0536:[c]([C])[c][c][c][c][c];93.0703:[C]([C])([C])[c]c([c])[c];107.0022:c1([C]O[c]c1[c])[c][O];175.0268:[c]1[c][c]c2c([C]Oc2[c]1)c([c][O])[O] 244.109944372 CNP0105929 C15H16O3 91.0536:[C7H5+H]+H+;93.0703:[C7H8]+H+;107.0022:[C6H3O2]+;175.0268:[C10H6O3]+H+ UHFFFAOYSA UACUHHDLYFQIDS 50.38037343897922 91.0536_352.6;93.0703_141.0;107.0022_411.4;175.0268_141.0 4 25 1262 1262_CNP0105929 0.0039294171615164904 0.3632185836039651 InChI=1S/C15H16O3/c1-9-7-13(17)8-14(18)15(9)10(2)11-3-5-12(16)6-4-11/h3-8,10,16-18H,1-2H3 1672.0;1572.0;1772.0;796.0 2 91.0536:[c][c]c([c][c])[C][C];93.0703:[c][c]c([c][c])[C][C];95.086:[c][c]c([c][c])[C][C];107.0022:[c]1[c]c([c]c([c]1)[O])[O] 244.109944372 CNP0381902 C15H16O3 91.0536:[C7H8-H]+;93.0703:[C7H8]+H+;95.086:[C7H8+2H]+H+;107.0022:[C6H4O2-H]+ UHFFFAOYSA KRXSLUWZEBPRRR 49.04321137393024 91.0536_352.6;93.0703_141.0;95.086_202.7;107.0022_411.4 4 25 1262 1262_CNP0381902 0.0038683184875463864 0.354786645611113 InChI=1S/C10H16N2O5/c1-17-9-6(11)2-10(16,5-13)3-7(9)12-4-8(14)15/h13,16H,2-5,11H2,1H3,(H,14,15) 796.0;1520.0;1244.0 2 87.0447:C([C])([C])([C][O])[O];107.0022:[C]([C]N=[C][C]O[C])=O;125.0114:[C]([C][C][O])=N[C]C(=O)[O] 244.105921612 CNP0224910 C10H16N2O5 87.0447:[C4H8O2-H]+;107.0022:[C5H3NO2-2H]+;125.0114:[C5H5NO3-2H]+ UHFFFAOYSA KYCBIRYKYQCBFO 47.90469771867573 87.0447_144.0;107.0022_411.4;125.0114_352.6 3 25 1262 1262_CNP0224910 0.0038314203064556203 0.3512686690948901 InChI=1S/C15H16O3/c1-16-13-9-6-12(7-10-13)8-11-14-4-3-5-15(17-2)18-14/h4-11H,3H2,1-2H3 708.0;1172.0;1772.0;1172.0 2 87.0447:[C]([C])=C(O[C])[O];91.0536:[c]1[c]c([c][c][c]1)[C];93.0703:[c][c]c([c][c])[C]=[C];107.0022:[C]=1[C][C]=C([O])OC1[C] 244.109944372 CNP0233304 C15H16O3 87.0447:[C4H6O2]+H+;91.0536:[C7H4+2H]+H+;93.0703:[C7H6+2H]+H+;107.0022:[C6H5O2-2H]+ UHFFFAOYSA IIQCDGLGMWLKBS 47.42968659952615 87.0447_144.0;91.0536_352.6;93.0703_141.0;107.0022_411.4 4 25 1262 1262_CNP0233304 0.003899011417972901 0.3411758515791859 InChI=1S/C15H16O3/c1-10-3-5-12(15(2,18)9-17)7-14-11(8-16)4-6-13(10)14/h3-8,17-18H,9H2,1-2H3 1224.0;1572.0;1672.0;1672.0 2 87.0447:C([C])([C][O])([c])[O];91.0536:[c][c]c([C])[c][c][c];93.0703:[c][c]c([C])[c][c][c];175.0268:[c]1[c]c([C]=O)c([c][c][C]([C][O])[O])-[c]1 244.109944372 CNP0108036 C15H16O3 87.0447:[C4H7O2]+;91.0536:[C7H7]+;93.0703:[C7H7+H]+H+;175.0268:[C10H8O3-H]+ UHFFFAOYSA RZWPHZPNMHFTTR 46.06691441460708 87.0447_144.0;91.0536_352.6;93.0703_141.0;175.0268_141.0 4 25 1262 1262_CNP0108036 0.0038652022486557495 0.3317117398973971 InChI=1S/C15H16O3/c1-7-10(16)6-8-5-9-11(17)13(2,3)12-15(9,18-12)14(7,8)4/h5-7,12H,1-4H3 1539.0;1439.0;1639.0;1392.0 2 91.0536:[C]1([C])[C][C]=[C][C]1[C];93.0703:[C]1([C])[C][C]=[C][C]1[C];95.086:[C]1([C])[C][C]=[C][C]1[C];107.0022:[C]([C]=[C][C]=O)=[C][C]=O 244.109944372 CNP0175031 C15H16O3 91.0536:[C7H8-H]+;93.0703:[C7H8]+H+;95.086:[C7H8+2H]+H+;107.0022:[C6H2O2]+H+ UHFFFAOYSA ZPLMTMIKIAMSBW 44.78903258083358 91.0536_352.6;93.0703_141.0;95.086_202.7;107.0022_411.4 4 25 1262 1262_CNP0175031 0.003913202264585544 0.3297768047285568 InChI=1S/C15H16O3/c1-7-8-3-12-10(6-16)9-4-11(9)15(12,2)5-13(8)18-14(7)17/h5,9,11,16H,3-4,6H2,1-2H3 1044.0;1144.0;796.0 2 91.0536:[C]12[C][C]1[C]([C])[C]=[C]2;93.0703:[C]12[C][C]1[C]([C])[C]=[C]2;107.0022:C1([C])=[C]C(=[C])OC1=O 244.109944372 CNP0323385 C15H16O3 91.0536:[C7H7]+;93.0703:[C7H7+H]+H+;107.0022:[C6H4O2-H]+ UHFFFAOYSA PLVKLASSLIRTSB 44.52776997268533 91.0536_352.6;93.0703_141.0;107.0022_411.4 3 25 1262 1262_CNP0323385 0.0038772665580945175 0.3263416568424187 InChI=1S/C15H16O3/c16-9-8-12-4-6-14(7-5-12)18-15-3-1-2-13(10-15)11-17/h1-7,10,16-17H,8-9,11H2 1784.0;708.0;908.0;2648.0 2 87.0447:[c]([c][c][O])[C][O];91.0536:[c]1[c]c([c][c][c]1)[C];93.0703:[c]1[c]c([c][c][c]1)[C];107.0022:[c]([c]c([c])O[c])[C][O] 244.109944372 CNP0356213 C15H16O3 87.0447:[C4H4O2+2H]+H+;91.0536:[C7H6]+H+;93.0703:[C7H6+2H]+H+;107.0022:[C6H5O2-2H]+ UHFFFAOYSA QCOUCGXKBLJMEO 44.06394270314156 87.0447_144.0;91.0536_352.6;93.0703_141.0;107.0022_411.4 4 25 1262 1262_CNP0356213 0.0037795575313415587 0.3230977902924874 InChI=1S/C15H16O3/c1-8-10-7-15(3)5-4-12(16)9(2)11(15)6-13(10)18-14(8)17/h4-5,10-11,13H,1-2,6-7H2,3H3 1856.0;1656.0;1756.0;1639.0 2 91.0536:[C](=[C])[C]([C])[C]([C])[C];93.0703:[C](=[C])[C]([C])[C]([C])[C];95.086:[C](=[C])[C]([C])[C]([C])[C];135.1166:[C]1=[C][C]C(=[C])[C]([C])C1([C])[C] 244.109944372 CNP0077048 C15H16O3 91.0536:[C7H9-2H]+;93.0703:[C7H9]+;95.086:[C7H9+H]+H+;135.1166:[C10H12+2H]+H+ UHFFFAOYSA KEHIFYUJRAWIOZ 43.625942997018136 91.0536_352.6;93.0703_141.0;95.086_202.7;135.1166_238.0 4 25 1262 1262_CNP0077048 0.003992494874522096 0.3048705250943596 InChI=1S/C15H16O3/c1-18-13-9-7-12(8-10-13)15(17)14(16)11-5-3-2-4-6-11/h2-10,14-17H,1H3 1672.0;908.0;1784.0 2 87.0447:[c]([c])[C]([C][O])[O];91.0536:[c]1[c][c][c]c([c]1)[C];175.0268:[c]1[c]c([c][c]c1[O])[C]([C]([c][c])[O])[O] 244.109944372 CNP0168587 C15H16O3 87.0447:[C4H5O2+H]+H+;91.0536:[C7H4+2H]+H+;175.0268:[C10H9O3-2H]+ UHFFFAOYSA JDBJGKZPEUFETH 41.164825476513855 87.0447_144.0;91.0536_352.6;175.0268_141.0 3 25 1262 1262_CNP0168587 0.003752890096699982 0.2942541068699082 InChI=1S/C15H16O3/c1-16-13-9-12(11-7-5-4-6-8-11)10-14(17-2)15(13)18-3/h4-10H,1-3H3 1224.0;1324.0;1784.0 2 87.0447:[c]([c]O[C])O[C];91.0536:[c]1[c][c][c]c([c]1)-[c];175.0268:[c]([c])-c1[c]c(c(c([c]1)O[C])O[C])[O] 244.109944372 CNP0180744 C15H16O3 87.0447:[C4H6O2]+H+;91.0536:[C7H5+H]+H+;175.0268:[C10H9O3-2H]+ UHFFFAOYSA FZELAUWRSAKWRF 39.73135465062815 87.0447_144.0;91.0536_352.6;175.0268_141.0 3 25 1262 1262_CNP0180744 0.0035967864110115683 0.2942362519623247 InChI=1S/C15H16O3/c1-10(9-16)2-3-12-6-11-4-5-14(17)7-13(11)8-15(12)18/h2,4-6,8,16,18H,3,7,9H2,1H3 1684.0;1584.0;1784.0;2384.0 2 91.0536:[C]([C]=C([C])[C])[c][c];93.0703:[C]([C]=C([C])[C])[c][c];95.086:[C]([C]=C([C])[C])[c][c];107.0022:[c]([C]C([C])=O)[c][c][O] 244.109944372 CNP0090495 C15H16O3 91.0536:[C7H8-H]+;93.0703:[C7H8]+H+;95.086:[C7H8+2H]+H+;107.0022:[C6H5O2-2H]+ UHFFFAOYSA BNKPLHIVTXAWFZ 39.72894381030717 91.0536_352.6;93.0703_141.0;95.086_202.7;107.0022_411.4 4 25 1262 1262_CNP0090495 0.00376679603430635 0.2822405760334163 InChI=1S/C15H16O3/c1-17-10-12-4-8-15(9-5-12)18-11-13-2-6-14(16)7-3-13/h2-9,16H,10-11H2,1H3 720.0;920.0;2648.0 2 91.0536:[c]1[c]c([c][c][c]1)[C];93.0703:[c]1[c]c([c][c][c]1)[C];107.0022:[c]([c][c][C]O[c])[c][O] 244.109944372 CNP0318359 C15H16O3 91.0536:[C7H6]+H+;93.0703:[C7H6+2H]+H+;107.0022:[C6H5O2-2H]+ UHFFFAOYSA JMZZLVBQLUTYJA 38.10924014779832 91.0536_352.6;93.0703_141.0;107.0022_411.4 3 25 1262 1262_CNP0318359 0.0036445627208574476 0.2328010726080154 InChI=1S/C15H16O3/c16-13(10-9-12-5-2-1-3-6-12)11-14-7-4-8-15(17)18-14/h1-6,8-10,13-14,16H,7,11H2 1056.0;612.0;1772.0 2 87.0447:[C]([C][C]([C])[O])[O];91.0536:[c]1[c][c][c]c([c]1)[C];93.0703:[c]([c])c([c][c])[C]=[C] 244.109944372 CNP0182019 C15H16O3 87.0447:[C4H7O2]+;91.0536:[C7H6]+H+;93.0703:[C7H6+2H]+H+ UHFFFAOYSA VKRJUPIDWSWXJZ 31.433722632544143 87.0447_144.0;91.0536_352.6;93.0703_141.0 3 25 1262 1262_CNP0182019 0.0037087598060009204 0.2283781535503806 InChI=1S/C15H16O3/c16-13-7-4-11(5-8-13)2-1-3-12-6-9-14(17)10-15(12)18/h4-10,16-18H,1-3H2 808.0;1572.0;1672.0 2 91.0536:[c]1[c]c([C])[c][c][c]1;93.0703:[C]([C])c([c][c])[c][c];95.086:[C]([C][C])c([c])[c][c] 244.109944372 CNP0252054 C15H16O3 91.0536:[C7H5+H]+H+;93.0703:[C7H8]+H+;95.086:[C7H9+H]+H+ UHFFFAOYSA OKSKNGMIUSMMMM 30.836522588204232 91.0536_352.6;93.0703_141.0;95.086_202.7 3 25 1262 1262_CNP0252054 0.003532789565079086 0.2266698376952319 InChI=1S/C15H16O3/c1-18-13-4-2-3-11(9-13)5-6-12-7-8-14(16)15(17)10-12/h2-4,7-10,16-17H,5-6H2,1H3 808.0;1572.0;1772.0 2 91.0536:[c]1[c][c][c][c]c1[C];93.0703:[c]([c][c])c([C][C])[c];95.086:[c]([c][c])c([C][C])[c] 244.109944372 CNP0184896 C15H16O3 91.0536:[C7H5+H]+H+;93.0703:[C7H8]+H+;95.086:[C7H8+2H]+H+ UHFFFAOYSA YUVBDEAQIYNGSK 30.605859017122064 91.0536_352.6;93.0703_141.0;95.086_202.7 3 25 1262 1262_CNP0184896 0.0035574033024366025 0.2266698376952319 InChI=1S/C15H16O3/c1-18-15-6-4-11(5-7-15)2-3-12-8-13(16)10-14(17)9-12/h4-10,16-17H,2-3H2,1H3 808.0;1572.0;1772.0 2 91.0536:[c]1[c]c([C])[c][c][c]1;93.0703:[C][C]c([c][c])[c][c];95.086:[C][C]c([c][c])[c][c] 244.109944372 CNP0254590 C15H16O3 91.0536:[C7H5+H]+H+;93.0703:[C7H8]+H+;95.086:[C7H8+2H]+H+ UHFFFAOYSA IESUMHOMOBBTGP 30.605859017122064 91.0536_352.6;93.0703_141.0;95.086_202.7 3 25 1262 1262_CNP0254590 0.0035587857802094626 0.2266698376952319 InChI=1S/C15H16O3/c1-18-15-4-2-3-11(9-15)5-6-12-7-13(16)10-14(17)8-12/h2-4,7-10,16-17H,5-6H2,1H3 808.0;1572.0;1772.0 2 91.0536:[c]1[c][c][c][c]c1[C];93.0703:[c]([c][c])c([C][C])[c];95.086:[c]([c][c])c([C][C])[c] 244.109944372 CNP0384771 C15H16O3 91.0536:[C7H5+H]+H+;93.0703:[C7H8]+H+;95.086:[C7H8+2H]+H+ UHFFFAOYSA JNOLLWPLUCJHQT 30.605859017122064 91.0536_352.6;93.0703_141.0;95.086_202.7 3 25 1262 1262_CNP0384771 0.003559335528465881 0.2211748206035269 InChI=1S/C15H16O3/c16-15-10-14-9-13(18-15)8-12(17-14)7-6-11-4-2-1-3-5-11/h1-7,12-14H,8-10H2 1756.0;612.0;1772.0 2 87.0447:[C]([C])OC([C])=O;91.0536:[c]1[c][c][c]c([c]1)[C];93.0703:[c]([c])c([c][c])[C]=[C] 244.109944372 CNP0296817 C15H16O3 87.0447:[C4H5O2+H]+H+;91.0536:[C7H6]+H+;93.0703:[C7H6+2H]+H+ UHFFFAOYSA YFBYLKAKTMYKNB 29.86390005109711 87.0447_144.0;91.0536_352.6;93.0703_141.0 3 25 1262 1262_CNP0296817 0.0036174375576603223 0.212123365386329 InChI=1S/C15H16O3/c1-18-12-2-3-13-10(8-12)9-15(14(13)17)6-4-11(16)5-7-15/h2-3,8H,4-7,9H2,1H3 1256.0;1539.0;1439.0 2 91.0536:[c]1[c][c][c]c([C])[c]1;93.0703:[C]1[C][C][C][C][C]1[C];95.086:[C]1[C][C][C][C][C]1[C] 244.109944372 CNP0059183 C15H16O3 91.0536:[C7H4+2H]+H+;93.0703:[C7H10-H]+;95.086:[C7H10]+H+ UHFFFAOYSA ZFSUWFPOEAUCHE 28.641736727144725 91.0536_352.6;93.0703_141.0;95.086_202.7 3 25 1262 1262_CNP0059183 0.0036240395115062067 0.1335519760237684 InChI=1S/C13H15N3O2/c1-9-7-10(2)16(15-9)8-14-12-5-3-11(4-6-12)13(17)18/h3-7,14H,8H2,1-2H3,(H,17,18)/p-1 1324.0 2 107.0022:[c][c]c([c][c])C([O-])=O 244.10915026791 CNP0276207 C13H14N3O2- 107.0022:[C6H4O2-H]+ UHFFFAOYSA CNKABRURYDJZAR 18.032716620802983 107.0022_411.4 1 25 1262 1262_CNP0276207 0.0031762507499788566 0.1236459760895902 InChI=1S/C15H16O3/c1-9-8-11-6-5-7-12(17-3)14(11)15(18-4)13(9)10(2)16/h5-8H,1-4H3 1836.0;1936.0 2 91.0536:[c]([c][c])[c][c][c][C];93.0703:[c]([c][c])[c][c][c][C] 244.109944372 CNP0353275 C15H16O3 91.0536:[C7H7]+;93.0703:[C7H7+H]+H+ UHFFFAOYSA CVPYOJRRUZFCDK 16.695169285472375 91.0536_352.6;93.0703_141.0 2 25 1262 1262_CNP0353275 0.00324027893219444 0.1142770671496321 InChI=1S/C15H16O3/c1-15(18,12-4-8-14(17)9-5-12)10-11-2-6-13(16)7-3-11/h2-9,16-18H,10H2,1H3 808.0 2 91.0536:[c]1[c]c([c][c][c]1)[C] 244.109944372 CNP0235234 C15H16O3 91.0536:[C7H5+H]+H+ UHFFFAOYSA ODPHPWGPPAECAJ 15.430142102869675 91.0536_352.6 1 25 1262 1262_CNP0235234 0.003230501311551784 0.1142770671496321 InChI=1S/C15H16O3/c16-13-5-1-11(2-6-13)9-15(18)10-12-3-7-14(17)8-4-12/h1-8,15-18H,9-10H2 808.0 2 91.0536:[c]1[c]c([c][c][c]1)[C] 244.109944372 CNP0316812 C15H16O3 91.0536:[C7H5+H]+H+ UHFFFAOYSA CJJQLHLEWQGHMJ 15.430142102869675 91.0536_352.6 1 25 1262 1262_CNP0316812 0.003217355656854807 0.0685472013809255 InChI=1S/C10H16N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h5-8,13-14H,2-4H2,1H3,(H,11,15,16) 653.0 2 87.0447:[C]1([C][C]O[C]1)[O] 244.105921612 CNP0210548 C10H16N2O5 87.0447:[C4H6O2]+H+ UHFFFAOYSA FEYHMSUYKIMUAL 9.255514552861092 87.0447_144.0 1 25 1262 1262_CNP0210548 0.002959868608377061 0.0624553694359806 InChI=1S/C10H16N2O5/c1-17-9-6(11)2-10(16,5-13)3-7(9)12-4-8(14)15/h11-13,16H,2-5H2,1H3,(H,14,15) 796.0 2 87.0447:C([C])([C])([C][O])[O] 244.105921612 CNP0407369 C10H16N2O5 87.0447:[C4H8O2-H]+ UHFFFAOYSA AJGGWXHQTXRTPE 8.432971282178263 87.0447_144.0 1 25 1262 1262_CNP0407369 0.00298332089627779 0.0533514461852333 InChI=1S/C10H16N2O5/c1-5(13)12-6-2-16-10-7(3-17-9(6)10)15-4-8(11)14/h6-7,9-10H,2-4H2,1H3,(H2,11,14)(H,12,13) 1113.0 2 87.0447:[C]1[C]O[C][C]1[O] 244.105921612 CNP0037472 C10H16N2O5 87.0447:[C4H5O2+H]+H+ UHFFFAOYSA VVSZIIUXNFMVAR 7.203723516581377 87.0447_144.0 1 25 1262 1262_CNP0037472 0.002932031529728501 0.0 InChI=1S/C10H16N2O5/c1-5-2-3-17-9(5)12-8(14)7(13)4-6(11)10(15)16/h2,6-7,9,13H,3-4,11H2,1H3,(H,12,14)(H,15,16) 2 244.105921612 CNP0122278 C10H16N2O5 UHFFFAOYSA UBUUPWLVDKDQNO 0.0 0 25 1262 1262_CNP0122278 0.00280031066370766 0.0 InChI=1S/C15H16O3/c16-10-9-15(11-1-5-13(17)6-2-11)12-3-7-14(18)8-4-12/h1-8,15-18H,9-10H2 2 244.109944372 CNP0135309 C15H16O3 UHFFFAOYSA ZBCPVHBHAIZOPO 0.0 0 25 1262 1262_CNP0135309 0.0028600389642962376 0.0 InChI=1S/C10H16N2O5/c1-2-6(5-13)4-12-9(15)8(14)3-7(11)10(16)17/h2,4,7-8,13-14H,1,3,5,11H2,(H,12,15)(H,16,17) 2 244.105921612 CNP0415627 C10H16N2O5 UHFFFAOYSA VYDAYIZJJUOQMT 0.0 0 25 1262 1262_CNP0415627 0.002788697256350048 1.0 InChI=1S/C15H20NO/c1-11-5-6-12-8-14(11)15(17-10-12)13-4-3-7-16(2)9-13/h3-5,7,9,12,14-15H,6,8,10H2,1-2H3/q+1 1144.0;1572.0;1604.0;1101.0;808.0;1068.0;708.0;2044.0;448.0 2 81.0699:[C]1[C]=[C][C][C][C]1;97.0997:C([C])(=[C])[C][C][C][C];105.0688:[c]1[c][c][n+]([C])[c]c1[C];121.1014:[C]1[C]=C([C])[C]([C][C]1[C])[C];125.0948:[C]1[C]=C([C])[C][C][C]1[C][O];135.1172:[C]1[C]=C([C])[C]([C][C]1[C])[C][c];139.1109:[C]1[C]=C([C])[C]2[C][C]1[C]O[C]2;147.0819:[C]1[C]=[C][C]2[C][C]1[C]O[C]2[c][c];160.0849:[c]1[c][c][n+][c]c1[C]2[C][C][C][C]O2 230.15394068009 CNP0352939 C15H20NO+ 81.0699:[C6H7+H]+H+;97.0997:[C7H10+2H]+H+;105.0688:[C7H8N-H]+;121.1014:[C9H13]+;125.0948:[C8H12O]+H+;135.1172:[C10H13+H]+H+;139.1109:[C9H13O+H]+H+;147.0819:[C10H11O]+;160.0849:[C10H11NO-H]+ UHFFFAOYSA QHCWCHOUDLMCMJ 274.0306826077216 81.0699_499.5;97.0997_346.3;105.0688_419.6;121.1014_406.3;125.0948_519.5;135.1172_412.9;139.1109_546.1;147.0819_279.7;160.0849_273.1 9 27 947 947_CNP0352939 1.0 0.8718849778023346 InChI=1S/C12H22O4/c1-9(2)12(16-14)6-5-10(3)7-8-15-11(4)13/h10,12,14H,1,5-8H2,2-4H3 808.0;348.0;348.0;494.0;820.0;494.0 2 81.0699:[C]([C])[C]C(=[C])[C];87.0431:[C]([C])OC([C])=O;101.0601:C(=[C])([C])[C]([C])O[O];125.0948:[C]([C][C][C])[C](C(=[C])[C])[O];137.1323:[C]([C][C]([C])[C][C])[C]C(=[C])[C];139.1109:[C]([C][C]([C])[C])[C](C(=[C])[C])[O] 230.151809184 CNP0299288 C12H22O4 81.0699:[C6H10-H]+;87.0431:[C4H7O2]+;101.0601:[C5H9O2]+;125.0948:[C8H13O]+;137.1323:[C10H18-H]+;139.1109:[C9H15O]+ UHFFFAOYSA MHAOGLXADUGTJY 238.923235622592 81.0699_499.5;87.0431_999.0;101.0601_366.3;125.0948_519.5;137.1323_359.6;139.1109_546.1 6 27 947 947_CNP0299288 0.0014925402691609154 0.8544422919861191 InChI=1S/C12H22O4/c1-9-6-4-2-3-5-7-10(13)11(14)8-12(15)16-9/h9-11,13-14H,2-8H2,1H3 1056.0;696.0;696.0;808.0;696.0;1268.0;1156.0;1068.0 2 81.0699:[C]([C][C])[C][C][C];87.0431:[C]([C])([C])O[C]=O;97.0997:[C]([C][C][C][C][C])[C];101.0601:[C]([C])[C]([C])O[C]=O;121.1014:[C]([C][C][C][C][C])[C][C][C];125.0948:[C]([C][C])[C][C][C][C]([C])[O];139.1109:[C]([C][C][C][C]([C])[O])[C][C][C];160.0849:[C]([C])([C])OC([C][C]([C][O])[O])=O 230.151809184 CNP0369043 C12H22O4 81.0699:[C6H9]+;87.0431:[C4H6O2]+H+;97.0997:[C7H14-H]+;101.0601:[C5H8O2]+H+;121.1014:[C9H15-2H]+;125.0948:[C8H14O-H]+;139.1109:[C9H15O]+;160.0849:[C7H12O4]+ UHFFFAOYSA CTRDXWHAKGQMPY 234.1434045218624 81.0699_499.5;87.0431_999.0;97.0997_346.3;101.0601_366.3;121.1014_406.3;125.0948_519.5;139.1109_546.1;160.0849_273.1 8 27 947 947_CNP0369043 0.0014809511573999775 0.803142013375093 InChI=1S/C12H22O4/c1-2-3-4-5-11-7-9(12(15)16-11)6-10(14)8-13/h9-11,13-14H,2-8H2,1H3 1256.0;796.0;348.0;808.0;796.0;1256.0;1068.0 2 81.0699:[C]([C])[C][C][C][C];87.0431:[C][C][C]([C][O])[O];97.0997:[C]([C])[C][C][C][C][C];101.0601:[C]([C][C]([C][O])[O])[C];125.0948:[C]([C])[C][C][C][C]([C][C])[O];139.1109:[C]([C])[C][C][C][C][C][C][C]=O;160.0849:[C]1([C][C]([C][O])[O])[C][C]OC1=O 230.151809184 CNP0364391 C12H22O4 81.0699:[C6H11-2H]+;87.0431:[C4H8O2-H]+;97.0997:[C7H14-H]+;101.0601:[C5H10O2-H]+;125.0948:[C8H15O-2H]+;139.1109:[C9H15O]+;160.0849:[C7H11O4]+H+ UHFFFAOYSA WTJUWWMNQMQFNR 220.0855541561166 81.0699_499.5;87.0431_999.0;97.0997_346.3;101.0601_366.3;125.0948_519.5;139.1109_546.1;160.0849_273.1 7 27 947 947_CNP0364391 0.0014416233879071512 0.747471158016996 InChI=1S/C12H22O4/c1-11(13)16-10-8-6-4-2-3-5-7-9-12(14)15/h2-10H2,1H3,(H,14,15) 896.0;348.0;696.0;348.0;708.0;708.0 2 81.0699:[C]([C][C])[C][C][C];87.0431:[C]([C])[C]C(=O)[O];97.0997:[C]([C][C][C])[C][C][C];101.0601:[C]([C])[C][C]C(=O)[O];125.0948:[C]([C][C][C])[C][C][C][C]=O;139.1109:[C]([C][C][C][C])[C][C][C][C]=O 230.151809184 CNP0256330 C12H22O4 81.0699:[C6H11-2H]+;87.0431:[C4H7O2]+;97.0997:[C7H13]+;101.0601:[C5H9O2]+;125.0948:[C8H13O]+;139.1109:[C9H15O]+ UHFFFAOYSA KHKUUQIMOYQNHB 204.83003166098155 81.0699_499.5;87.0431_999.0;97.0997_346.3;101.0601_366.3;125.0948_519.5;139.1109_546.1 6 27 947 947_CNP0256330 0.0013915331305541761 0.7419981811084829 InChI=1S/C12H22O4/c1-8(2)4-3-5-11(14)10-6-9(7-13)16-12(10)15/h8-11,13-14H,3-7H2,1-2H3 896.0;348.0;708.0;1056.0;1244.0;1068.0 2 87.0431:[C]1[C][C]C(=O)O1;97.0997:[C]([C][C][C])[C]([C])[C];101.0601:[C]([C][C][C][O])[C][O];125.0948:[C]([C][C][C]([C][C])[O])[C][C];139.1109:[C]([C][C][C][C][C]=O)[C]([C])[C];160.0849:[C]1([C][C]([C]([C])[O])C(=O)O1)[C][O] 230.151809184 CNP0087343 C12H22O4 87.0431:[C4H4O2+2H]+H+;97.0997:[C7H12]+H+;101.0601:[C5H9O2]+;125.0948:[C8H15O-2H]+;139.1109:[C9H14O]+H+;160.0849:[C7H11O4]+H+ UHFFFAOYSA DRHZNTAKNLCGTI 203.3302680628454 87.0431_999.0;97.0997_346.3;101.0601_366.3;125.0948_519.5;139.1109_546.1;160.0849_273.1 6 27 947 947_CNP0087343 0.0013896719197694792 0.7419981811084829 InChI=1S/C12H22O4/c1-3-8(2)4-5-11(14)10-6-9(7-13)16-12(10)15/h8-11,13-14H,3-7H2,1-2H3 896.0;348.0;708.0;1056.0;1244.0;1068.0 2 87.0431:[C]1[C][C]C(=O)O1;97.0997:[C]([C])[C]([C])[C][C][C];101.0601:[C]([C][C][C][O])[C][O];125.0948:[C]([C][C]([C])[C])[C]([C][C])[O];139.1109:[C]([C])[C]([C])[C][C][C][C][C]=O;160.0849:[C]1([C][C]([C]([C])[O])C(=O)O1)[C][O] 230.151809184 CNP0087354 C12H22O4 87.0431:[C4H4O2+2H]+H+;97.0997:[C7H12]+H+;101.0601:[C5H9O2]+;125.0948:[C8H15O-2H]+;139.1109:[C9H14O]+H+;160.0849:[C7H11O4]+H+ UHFFFAOYSA KWEIJKWXQKCOKC 203.3302680628454 87.0431_999.0;97.0997_346.3;101.0601_366.3;125.0948_519.5;139.1109_546.1;160.0849_273.1 6 27 947 947_CNP0087354 0.0013896719197694792 0.7224066159163156 InChI=1S/C12H22O4/c1-10(13)9-11(14)7-5-3-2-4-6-8-12(15)16/h6,8,10-11,13-14H,2-5,7,9H2,1H3,(H,15,16) 696.0;448.0;796.0;448.0;696.0;696.0 2 81.0699:[C]([C][C][C]=[C])[C];87.0431:[C]([C])=[C]C(=O)[O];97.0997:[C]([C][C][C]=[C])[C][C];101.0601:[C]([C])[C]=[C]C(=O)[O];125.0948:[C]([C][C][C]=[C])[C][C][C][O];139.1109:[C]([C][C][C]=[C])[C][C][C]([C])[O] 230.151809184 CNP0433239 C12H22O4 81.0699:[C6H9]+;87.0431:[C4H5O2+H]+H+;97.0997:[C7H11+H]+H+;101.0601:[C5H7O2+H]+H+;125.0948:[C8H12O]+H+;139.1109:[C9H14O]+H+ UHFFFAOYSA QOIUJZNTHOTPEI 197.9615780798821 81.0699_499.5;87.0431_999.0;97.0997_346.3;101.0601_366.3;125.0948_519.5;139.1109_546.1 6 27 947 947_CNP0433239 0.00135476222828643 0.7156807413936199 InChI=1S/C8H18N6O2/c1-5(11-12-6(9)15)4-8(2,3)14-13-7(10)16/h14H,4H2,1-3H3,(H3,9,12,15)(H3,10,13,16) 1118.0;796.0;468.0;348.0;668.0;665.0 2 81.0699:[C]([C])[C][C]([C])[C];87.0431:[N]=C([N]N=[C])[O];97.0997:C([C])([C][C]([C])[C])=[N];101.0601:[C]([C])=N[N]C(=[N])[O];125.0948:C([C])([C]C([C])([C])[N])=N[N];139.1109:C([C])([C][C]([C])[C])=N[N][C]=[N] 230.149123816 CNP0238673 C8H18N6O2 81.0699:[C6H11-2H]+;87.0431:[C2H3N3O+H]+H+;97.0997:[C6H11N]+;101.0601:[C3H6N3O]+H+;125.0948:[C6H13N3-2H]+;139.1109:[C7H12N3]+H+ UHFFFAOYSA HOHZMPULCDNXQM 196.11848209329392 81.0699_499.5;87.0431_999.0;97.0997_346.3;101.0601_366.3;125.0948_519.5;139.1109_546.1 6 27 947 947_CNP0238673 0.0013308155529012473 0.7054844768496566 InChI=1S/C12H22O4/c1-2-5-10(13)6-3-7-11(14)8-4-9-12(15)16/h3,7,10-11,13-14H,2,4-6,8-9H2,1H3,(H,15,16) 1072.0;348.0;808.0;696.0;708.0;708.0 2 81.0699:[C]([C])[C][C][C][C];87.0431:[C][C][C]C(=O)[O];97.0997:[C]([C])[C][C][C][C]=[C];101.0601:[C]([C]=[C][C][O])[C][O];125.0948:[C]([C])[C][C][C][C]=[C][C][O];139.1109:[C]([C])[C][C][C][C]=[C][C]([C])[O] 230.151809184 CNP0115175 C12H22O4 81.0699:[C6H10-H]+;87.0431:[C4H7O2]+;97.0997:[C7H11+H]+H+;101.0601:[C5H8O2]+H+;125.0948:[C8H12O]+H+;139.1109:[C9H15O]+ UHFFFAOYSA GQSGRFRXNNYHRR 193.3243927602628 81.0699_499.5;87.0431_999.0;97.0997_346.3;101.0601_366.3;125.0948_519.5;139.1109_546.1 6 27 947 947_CNP0115175 0.001342702100573069 0.7010985968086242 InChI=1S/C12H22O4/c1-10(16-11(2)13)8-6-4-3-5-7-9-12(14)15/h10H,3-9H2,1-2H3,(H,14,15) 896.0;348.0;696.0;348.0;708.0;1291.0 2 81.0699:[C]([C][C][C][C])[C];87.0431:[C]([C])[C]C(=O)[O];97.0997:[C]([C][C][C][C])[C][C];101.0601:[C]([C])[C][C]C(=O)[O];125.0948:[C]([C][C][C][C][C]=O)[C][C];139.1109:[C]([C][C])[C][C][C]([C])O[C][C] 230.151809184 CNP0118107 C12H22O4 81.0699:[C6H11-2H]+;87.0431:[C4H7O2]+;97.0997:[C7H13]+;101.0601:[C5H9O2]+;125.0948:[C8H13O]+;139.1109:[C9H17O-2H]+ UHFFFAOYSA ZGBRBBXWSHUHMK 192.12252705878305 81.0699_499.5;87.0431_999.0;97.0997_346.3;101.0601_366.3;125.0948_519.5;139.1109_546.1 6 27 947 947_CNP0118107 0.0013528111264634367 0.6836022834852364 InChI=1S/C12H22O4/c1-15-11(13)9-7-5-3-4-6-8-10-12(14)16-2/h3-10H2,1-2H3 348.0;796.0;348.0;708.0;708.0 2 87.0431:[C]([C])C(=O)O[C];97.0997:[C]([C][C][C])[C][C][C];101.0601:[C]([C])[C]C(=O)O[C];125.0948:[C]([C][C][C])[C][C][C][C]=O;139.1109:[C]([C][C][C][C])[C][C][C][C]=O 230.151809184 CNP0302547 C12H22O4 87.0431:[C4H7O2]+;97.0997:[C7H14-H]+;101.0601:[C5H9O2]+;125.0948:[C8H13O]+;139.1109:[C9H15O]+ UHFFFAOYSA ALOUNLDAKADEEB 187.32800037565653 87.0431_999.0;97.0997_346.3;101.0601_366.3;125.0948_519.5;139.1109_546.1 5 27 947 947_CNP0302547 0.001324253936874872 0.6836022834852364 InChI=1S/C12H22O4/c1-9(2)10(8-12(14)16-4)6-5-7-11(13)15-3/h9-10H,5-8H2,1-4H3 348.0;796.0;348.0;708.0;708.0 2 87.0431:[C]([C])C(=O)O[C];97.0997:[C]([C])[C]([C])[C]([C])[C];101.0601:[C][C][C]C(=O)O[C];125.0948:[C]([C])[C]([C][C]=O)[C]([C])[C];139.1109:[C]([C][C])[C]([C][C]=O)[C]([C])[C] 230.151809184 CNP0337164 C12H22O4 87.0431:[C4H7O2]+;97.0997:[C7H14-H]+;101.0601:[C5H9O2]+;125.0948:[C8H13O]+;139.1109:[C9H15O]+ UHFFFAOYSA DKMLRGPNHSVESG 187.32800037565653 87.0431_999.0;97.0997_346.3;101.0601_366.3;125.0948_519.5;139.1109_546.1 5 27 947 947_CNP0337164 0.0013239533512151929 0.6832039975322656 InChI=1S/C12H22O4/c1-3-4-5-6-10(14)7-8-11(15)12(16)9(2)13/h9,12-13,16H,3-8H2,1-2H3 1291.0;696.0;348.0;1091.0;808.0;1091.0 2 81.0699:[C]([C])[C][C][C][C];87.0431:[C]([C])C([C][O])=O;97.0997:[C]([C])[C][C][C][C][C];101.0601:[C]([C])[C](C([C])=O)[O];139.1109:[C]([C])[C][C][C][C][C][C][C]=O;160.0849:[C]([C][C]=O)C([C]([C]([C])[O])[O])=O 230.151809184 CNP0162328 C12H22O4 81.0699:[C6H11-2H]+;87.0431:[C4H6O2]+H+;97.0997:[C7H13]+;101.0601:[C5H7O2+H]+H+;139.1109:[C9H15O]+;160.0849:[C7H11O4]+H+ UHFFFAOYSA DABGRVPOVJVANL 187.21885780409087 81.0699_499.5;87.0431_999.0;97.0997_346.3;101.0601_366.3;139.1109_546.1;160.0849_273.1 6 27 947 947_CNP0162328 0.0013147704484352367 0.6807525236188732 InChI=1S/C12H22O4/c1-10(13)6-3-2-4-7-11(14)8-5-9-12(15)16/h5,9-11,13-14H,2-4,6-8H2,1H3,(H,15,16) 908.0;448.0;708.0;1191.0;696.0;696.0 2 81.0699:[C]([C][C])[C][C][C];87.0431:[C][C]=[C]C(=O)[O];97.0997:[C]([C][C][C])[C][C][C];101.0601:[C]([C]=[C][C][O])[C][O];125.0948:[C][C][C][C][C]([C][C]=[C])[O];139.1109:[C]([C][C][C][C]([C][C]=[C])[O])[C] 230.151809184 CNP0427333 C12H22O4 81.0699:[C6H11-2H]+;87.0431:[C4H5O2+H]+H+;97.0997:[C7H13]+;101.0601:[C5H7O2+H]+H+;125.0948:[C8H13O]+;139.1109:[C9H14O]+H+ UHFFFAOYSA BAFMYYVGHUWMQJ 186.54707873420887 81.0699_499.5;87.0431_999.0;97.0997_346.3;101.0601_366.3;125.0948_519.5;139.1109_546.1 6 27 947 947_CNP0427333 0.0013214473425037455 0.6797406221350709 InChI=1S/C12H22O4/c1-8(13)12(2,16)5-3-4-9-6-10(9)7-11(14)15/h8-10,13,16H,3-7H2,1-2H3,(H,14,15) 696.0;696.0;696.0;448.0;796.0;796.0 2 81.0699:[C]([C])[C]1[C][C]1[C];87.0431:[C]([C])[C]C(=O)[O];97.0997:[C]([C][C])[C]1[C][C]1[C];101.0601:[C]1[C][C]1[C]C(=O)[O];125.0948:[C]([C][C][C]([C])[O])[C]1[C][C]1;139.1109:[C]([C][C][C]([C])[O])[C]1[C][C]1[C] 230.151809184 CNP0435158 C12H22O4 81.0699:[C6H9]+;87.0431:[C4H6O2]+H+;97.0997:[C7H12]+H+;101.0601:[C5H7O2+H]+H+;125.0948:[C8H14O-H]+;139.1109:[C9H16O-H]+ UHFFFAOYSA VXAQATSKSFDXMV 186.26978667987083 81.0699_499.5;87.0431_999.0;97.0997_346.3;101.0601_366.3;125.0948_519.5;139.1109_546.1 6 27 947 947_CNP0435158 0.001311125979585262 0.6336136572375392 InChI=1S/C12H22O4/c1-2-9-3-4-12(15-7-9)5-11(14)10(6-13)8-16-12/h9-11,13-14H,2-8H2,1H3 796.0;696.0;808.0;808.0;1268.0 2 87.0431:[C]([C][O])[C]([C])[O];101.0601:[C]([C][O])([C])[C]([C])[O];125.0948:[C]([C])[C]1[C][C][C]([C])O[C]1;139.1109:[C]([C])[C]1[C][C][C]([C][C])O[C]1;160.0849:[C]1([C][O])[C]O[C]([C][C]1[O])O[C] 230.151809184 CNP0408372 C12H22O4 87.0431:[C4H8O2-H]+;101.0601:[C5H10O2-H]+;125.0948:[C8H14O-H]+;139.1109:[C9H12O+2H]+H+;160.0849:[C7H12O4]+ UHFFFAOYSA VDWRKBZMQNPUOB 173.6295830023778 87.0431_999.0;101.0601_366.3;125.0948_519.5;139.1109_546.1;160.0849_273.1 5 27 947 947_CNP0408372 0.001274175706814357 0.6288483860786422 InChI=1S/C12H22O4/c1-10(13)6-4-2-3-5-7-11(14)8-9-12(15)16/h8-11,13-14H,2-7H2,1H3,(H,15,16) 908.0;1191.0;708.0;1191.0;696.0;696.0 2 81.0699:[C][C][C][C][C][C];87.0431:[C](=[C][C][O])[C][O];97.0997:[C]([C][C][C][C][C])[C];101.0601:[C](=[C][C]([C])[O])[C][O];125.0948:[C]([C][C])[C][C][C]([C]=[C])[O];139.1109:[C]([C][C][C])[C][C][C]([C]=[C])[O] 230.151809184 CNP0236951 C12H22O4 81.0699:[C6H11-2H]+;87.0431:[C4H5O2+H]+H+;97.0997:[C7H13]+;101.0601:[C5H7O2+H]+H+;125.0948:[C8H13O]+;139.1109:[C9H14O]+H+ UHFFFAOYSA NNXXCBGYPOEXLL 172.32375249389435 81.0699_499.5;87.0431_999.0;97.0997_346.3;101.0601_366.3;125.0948_519.5;139.1109_546.1 6 27 947 947_CNP0236951 0.0012771389848162417 0.6204493976329661 InChI=1S/C12H22O4/c1-8(2)4-3-5-10(14)11-9(6-13)7-16-12(11)15/h8-11,13-14H,3-7H2,1-2H3 896.0;348.0;708.0;1044.0;1168.0 2 87.0431:[C]1[C]OC([C]1)=O;97.0997:[C]([C][C][C])[C]([C])[C];101.0601:[C]([C][O])[C][C]([C])[O];139.1109:[C]([C][C][C][C][C]=O)[C]([C])[C];160.0849:[C]1([C][O])[C]OC([C]1[C]([C])[O])=O 230.151809184 CNP0228048 C12H22O4 87.0431:[C4H4O2+2H]+H+;97.0997:[C7H12]+H+;101.0601:[C5H9O2]+;139.1109:[C9H13O+H]+H+;160.0849:[C7H11O4]+H+ UHFFFAOYSA MZARLLPKPUWXEX 170.0221719569114 87.0431_999.0;97.0997_346.3;101.0601_366.3;139.1109_546.1;160.0849_273.1 5 27 947 947_CNP0228048 0.0012877726383435427 0.6204493976329661 InChI=1S/C12H22O4/c1-2-3-4-5-6-10(14)11-9(7-13)8-16-12(11)15/h9-11,13-14H,2-8H2,1H3 896.0;348.0;708.0;1044.0;1168.0 2 87.0431:[C]1[C]OC([C]1)=O;97.0997:[C]([C])[C][C][C][C][C];101.0601:[C]([C][O])[C][C]([C])[O];139.1109:[C]([C])[C][C][C][C][C][C][C]=O;160.0849:[C]1([C][O])[C]OC([C]1[C]([C])[O])=O 230.151809184 CNP0301867 C12H22O4 87.0431:[C4H4O2+2H]+H+;97.0997:[C7H12]+H+;101.0601:[C5H9O2]+;139.1109:[C9H13O+H]+H+;160.0849:[C7H11O4]+H+ UHFFFAOYSA JWZVDINGVWOBKH 170.0221719569114 87.0431_999.0;97.0997_346.3;101.0601_366.3;139.1109_546.1;160.0849_273.1 5 27 947 947_CNP0301867 0.0012877726383435427 0.6204493976329661 InChI=1S/C12H22O4/c1-3-8(2)4-5-10(14)11-9(6-13)7-16-12(11)15/h8-11,13-14H,3-7H2,1-2H3 896.0;348.0;708.0;1044.0;1168.0 2 87.0431:[C]1[C]OC([C]1)=O;97.0997:[C]([C])[C]([C])[C][C][C];101.0601:[C]([C][O])[C][C]([C])[O];139.1109:[C]([C])[C]([C])[C][C][C][C][C]=O;160.0849:[C]1([C][O])[C]OC([C]1[C]([C])[O])=O 230.151809184 CNP0326697 C12H22O4 87.0431:[C4H4O2+2H]+H+;97.0997:[C7H12]+H+;101.0601:[C5H9O2]+;139.1109:[C9H13O+H]+H+;160.0849:[C7H11O4]+H+ UHFFFAOYSA LOMGRMLVVBQVNJ 170.0221719569114 87.0431_999.0;97.0997_346.3;101.0601_366.3;139.1109_546.1;160.0849_273.1 5 27 947 947_CNP0326697 0.0012877726383435427 0.601715755947638 InChI=1S/C15H20NO/c1-12-15(17,13-6-4-3-5-7-13)14-8-10-16(12,2)11-9-14/h3-7,14,17H,1,8-11H2,2H3/q+1 1613.0;753.0;1613.0;1001.0;653.0 2 97.0997:[C]1[C][C][C][C][N+]1[C];125.0948:[C]1[C][C][C](C(=[C])[N+]1[C])[O];139.1109:[C]1[C][C]2[C][C][N+]1C(=[C])[C]2[O];147.0819:[c]([c])[c]c([c][c])[C]([C][C][C])[O];160.0849:[c]([c])[c]c([c][c])C([C]=[C])([C][C])[O] 230.15394068009 CNP0208178 C15H20NO+ 97.0997:[C6H12N-H]+;125.0948:[C7H11NO]+;139.1109:[C8H12NO]+H+;147.0819:[C10H11O]+;160.0849:[C11H11O]+H+ UHFFFAOYSA CWWRJYICXIWNOZ 164.88857933815245 97.0997_346.3;125.0948_519.5;139.1109_546.1;147.0819_279.7;160.0849_273.1 5 27 947 947_CNP0208178 0.001284281602135391 0.5950242555380068 InChI=1S/C12H22O4/c1-5-6-11(3,15)10(14)12(4)7-8(2)9(13)16-12/h8,10,14-15H,5-7H2,1-4H3 708.0;1044.0;796.0;1168.0;1168.0 2 87.0431:[C]([C])([C])C(=O)[O];101.0601:[C]([C])C([C])([C][O])[O];125.0948:[C]([C])[C]C([C])([C][C][C])[O];139.1109:[C]([C])[C]C([C])([C][C]([C])[C])[O];160.0849:C([C])([C])([C]([C]([C])O[C]=O)[O])[O] 230.151809184 CNP0102493 C12H22O4 87.0431:[C4H6O2]+H+;101.0601:[C5H10O2-H]+;125.0948:[C8H14O-H]+;139.1109:[C9H16O-H]+;160.0849:[C7H11O4]+H+ UHFFFAOYSA CMRPPBFRISETMO 163.05490291323136 87.0431_999.0;101.0601_366.3;125.0948_519.5;139.1109_546.1;160.0849_273.1 5 27 947 947_CNP0102493 0.001264433913819219 0.5950242555380068 InChI=1S/C12H22O4/c1-5-9(13)8(3)10(14)12(4)6-7(2)11(15)16-12/h7-10,13-14H,5-6H2,1-4H3 708.0;1044.0;796.0;1168.0;1168.0 2 87.0431:[C]([C])([C])C(=O)[O];101.0601:[C]([C])([C]([C])[O])[C][O];125.0948:[C]([C])[C][C]([C])[C]([C][C])[O];139.1109:[C]([C])[C][C]([C])[C]([C]([C])[C])[O];160.0849:[C]([C])([C][O])[C]([C]([C])O[C]=O)[O] 230.151809184 CNP0418281 C12H22O4 87.0431:[C4H6O2]+H+;101.0601:[C5H10O2-H]+;125.0948:[C8H14O-H]+;139.1109:[C9H16O-H]+;160.0849:[C7H11O4]+H+ UHFFFAOYSA QKUJJZCQQUIMAA 163.05490291323136 87.0431_999.0;101.0601_366.3;125.0948_519.5;139.1109_546.1;160.0849_273.1 5 27 947 947_CNP0418281 0.001263795334436756 0.5750461456715382 InChI=1S/C12H22O4/c1-4-15-12(14)9(3)11-6-5-10(16-11)7-8(2)13/h8-11,13H,4-7H2,1-3H3 1168.0;696.0;348.0;1551.0;708.0 2 81.0699:[C][C][C][C][C][C];87.0431:[C]([C])C(=O)O[C];101.0601:[C]([C])OC([C][C])=O;125.0948:[C]([C])O[C][C]([C])[C][C][C];139.1109:[C]1[C][C]([C][C][C])O[C]1[C][C] 230.151809184 CNP0352005 C12H22O4 81.0699:[C6H10-H]+;87.0431:[C4H6O2]+H+;101.0601:[C5H9O2]+;125.0948:[C8H14O-H]+;139.1109:[C9H15O]+ UHFFFAOYSA TYLXUBSIWBBGAA 157.58028782931092 81.0699_499.5;87.0431_999.0;101.0601_366.3;125.0948_519.5;139.1109_546.1 5 27 947 947_CNP0352005 0.0012470778048764395 0.5610841649031697 InChI=1S/C12H22O4/c1-3-9(13)5-4-6-11-8(2)10(14)7-12(15)16-11/h8-11,13-14H,3-7H2,1-2H3 908.0;1056.0;1068.0;708.0;1256.0;1168.0 2 81.0699:[C]([C])[C][C][C][C];87.0431:[C]([C])([C][O])[C][O];97.0997:[C]([C])[C][C][C][C][C];101.0601:[C]([C])[C]([C][C]=O)[O];125.0948:[C]([C][C][C][C][C])[C]([C])[O];139.1109:[C]([C])[C][C][C][C][C]([C][C])[O] 230.151809184 CNP0289167 C12H22O4 81.0699:[C6H11-2H]+;87.0431:[C4H7O2]+;97.0997:[C7H12]+H+;101.0601:[C5H8O2]+H+;125.0948:[C8H15O-2H]+;139.1109:[C9H16O-H]+ UHFFFAOYSA AHSYORCLENEWMX 153.754276708799 81.0699_499.5;87.0431_999.0;97.0997_346.3;101.0601_366.3;125.0948_519.5;139.1109_546.1 6 27 947 947_CNP0289167 0.001233464115150227 0.5599764322208944 InChI=1S/C12H22O4/c1-9(13)6-4-2-3-5-7-11-10(14)8-12(15)16-11/h9-11,13-14H,2-8H2,1H3 908.0;1056.0;708.0;1056.0;1256.0;1168.0 2 81.0699:[C][C][C][C][C][C];87.0431:[C]([C])[C]([C][O])[O];97.0997:[C]([C][C][C][C][C])[C];101.0601:[C]([C])[C][C]([C][O])[O];125.0948:[C]([C][C])[C][C][C][C]([C])[O];139.1109:[C]([C][C][C][C][C])[C][C][C][O] 230.151809184 CNP0214058 C12H22O4 81.0699:[C6H11-2H]+;87.0431:[C4H7O2]+;97.0997:[C7H13]+;101.0601:[C5H9O2]+;125.0948:[C8H15O-2H]+;139.1109:[C9H16O-H]+ UHFFFAOYSA PZPWIVLDUYGWEU 153.45072396572826 81.0699_499.5;87.0431_999.0;97.0997_346.3;101.0601_366.3;125.0948_519.5;139.1109_546.1 6 27 947 947_CNP0214058 0.001236123820995306 0.5400953393094969 InChI=1S/C12H22O4/c1-3-9-15-11(13)7-5-6-8-12(14)16-10-4-2/h3-10H2,1-2H3 348.0;808.0;348.0;1291.0 2 87.0431:[C]([C])[C]O[C]=O;101.0601:[C]([C])[C]OC([C])=O;125.0948:[C]([C])[C]O[C][C][C][C][C];160.0849:[C]([C][C]C(=O)O[C])[C]C(=O)[O] 230.151809184 CNP0002393 C12H22O4 87.0431:[C4H7O2]+;101.0601:[C5H9O2]+;125.0948:[C8H15O-2H]+;160.0849:[C7H10O4+H]+H+ UHFFFAOYSA NKOUWLLFHNBUDW 148.00269450423045 87.0431_999.0;101.0601_366.3;125.0948_519.5;160.0849_273.1 4 27 947 947_CNP0002393 0.0012121636173608144 0.5398729266361257 InChI=1S/C12H22O4/c1-10(14)5-3-2-4-6-11(9-13)7-8-12(15)16/h7-8,10-11,13-14H,2-6,9H2,1H3,(H,15,16) 908.0;708.0;1191.0;696.0;696.0 2 81.0699:[C]([C][C])[C][C][C];97.0997:[C]([C][C][C])[C][C][C];101.0601:[C](=[C][C][C][O])[C][O];125.0948:[C][C][C][C][C]([C]=[C])[C][O];139.1109:[C]([C][C][C][C]([C]=[C])[C][O])[C] 230.151809184 CNP0430634 C12H22O4 81.0699:[C6H11-2H]+;97.0997:[C7H13]+;101.0601:[C5H7O2+H]+H+;125.0948:[C8H13O]+;139.1109:[C9H14O]+H+ UHFFFAOYSA KBWXASVSLITUCI 147.94174660752594 81.0699_499.5;97.0997_346.3;101.0601_366.3;125.0948_519.5;139.1109_546.1 5 27 947 947_CNP0430634 0.0012038100977944163 0.5376001931178582 InChI=1S/C15H19NO/c1-11(2)16-10-15(17)14-8-7-12-5-3-4-6-13(12)9-14/h3-9,11,15-17H,10H2,1-2H3/p+1 1629.0;1629.0;1584.0;2648.0;1672.0;1572.0 2 97.0997:[C]([C])([C])[N+][C][C][c];105.0688:[c]([c])c([c])c([c])[c][c];125.0948:[c]([c])[c][C]([C][N+][C][C])[O];139.1109:[c]([c])c([c])[C]([C][N+][C][C])[O];147.0819:[c]([c])c1[c]c([c][c][c]1)[C]([C])[O];160.0849:[c]([c])c1[c]c([c][c]c1[c])[C]([C])[O] 230.15394068009 CNP0112529 C15H20NO+ 97.0997:[C6H11N]+;105.0688:[C8H6+2H]+H+;125.0948:[C7H12NO-H]+;139.1109:[C8H13NO]+;147.0819:[C10H9O+H]+H+;160.0849:[C11H10O+H]+H+ UHFFFAOYSA HRSANNODOVBCST 147.31894789012964 97.0997_346.3;105.0688_419.6;125.0948_519.5;139.1109_546.1;147.0819_279.7;160.0849_273.1 6 27 947 947_CNP0112529 0.0012143704267475613 0.5298199424192009 InChI=1S/C12H22O4/c1-3-15-11(13)9-7-5-6-8-10-12(14)16-4-2/h3-10H2,1-2H3 348.0;348.0;1291.0;1291.0 2 87.0431:[C]([C])OC([C])=O;101.0601:[C]([C])OC([C][C])=O;125.0948:[C]([C])O[C][C][C][C][C][C];139.1109:[C]([C])O[C][C][C][C][C][C][C] 230.151809184 CNP0110680 C12H22O4 87.0431:[C4H7O2]+;101.0601:[C5H9O2]+;125.0948:[C8H15O-2H]+;139.1109:[C9H17O-2H]+ UHFFFAOYSA PEUGOJXLBSIJQS 145.18692048031738 87.0431_999.0;101.0601_366.3;125.0948_519.5;139.1109_546.1 4 27 947 947_CNP0110680 0.0012044252538872967 0.5298199424192009 InChI=1S/C12H22O4/c1-4-15-11(13)8-6-7-10(3)9-12(14)16-5-2/h10H,4-9H2,1-3H3 348.0;348.0;1291.0;1291.0 2 87.0431:[C]([C])OC([C])=O;101.0601:[C]([C])OC([C][C])=O;125.0948:[C]([C])O[C][C][C]([C])[C][C];139.1109:[C]([C])O[C][C][C]([C])[C][C][C] 230.151809184 CNP0240427 C12H22O4 87.0431:[C4H7O2]+;101.0601:[C5H9O2]+;125.0948:[C8H15O-2H]+;139.1109:[C9H17O-2H]+ UHFFFAOYSA CEFRPJWASZYWLC 145.18692048031738 87.0431_999.0;101.0601_366.3;125.0948_519.5;139.1109_546.1 4 27 947 947_CNP0240427 0.0012040145324637812 0.5257953811819835 InChI=1S/C13H18N4/c1-9(2)17-7-5-10(8-17)12-15-11-4-3-6-14-13(11)16-12/h3-4,6,9-10H,5,7-8H2,1-2H3,(H,14,15,16) 753.0;653.0;696.0;1226.0 2 97.0997:[C]1[C][C][C]N1[C][C];139.1109:[C]1[C][C]([C]N1[C]([C])[C])[c][n];147.0819:[c]1[c][c]nc2c1nc([C][C])n2;160.0849:[c]1[c][c]nc2c1nc([C]([C])[C])n2 230.153146576 CNP0010629 C13H18N4 97.0997:[C6H11N]+;139.1109:[C8H14N2]+H+;147.0819:[C8H7N3+H]+H+;160.0849:[C9H9N3]+H+ UHFFFAOYSA RNKMHLLZGBBRIU 144.08406721728613 97.0997_346.3;139.1109_546.1;147.0819_279.7;160.0849_273.1 4 27 947 947_CNP0010629 0.0011805617830566084 0.5055581532158958 InChI=1S/C12H22O4/c1-4-9(13)7-10-5-6-11(16-10)8(2)12(14)15-3/h8-11,13H,4-7H2,1-3H3 1168.0;348.0;1068.0;708.0;708.0 2 81.0699:[C]([C])[C][C][C][C];87.0431:[C]([C])C(=O)O[C];97.0997:[C]([C])[C][C][C][C][C];101.0601:[C]([C])([C])C(=O)O[C];125.0948:[C]([C])[C][C][C]1[C][C][C]O1 230.151809184 CNP0430567 C12H22O4 81.0699:[C6H10-H]+;87.0431:[C4H7O2]+;97.0997:[C7H12]+H+;101.0601:[C5H8O2]+H+;125.0948:[C8H13O]+ UHFFFAOYSA JXOFMPWKHDLUOA 138.53844582365102 81.0699_499.5;87.0431_999.0;97.0997_346.3;101.0601_366.3;125.0948_519.5 5 27 947 947_CNP0430567 0.001188628821063308 0.4468213635627241 InChI=1S/C12H22O4/c1-2-3-8-6-11(15)12(16-8)10(14)5-7-4-9(7)13/h7-15H,2-6H2,1H3 1068.0;696.0;708.0;348.0 2 81.0699:[C]([C])[C][C][C][C];87.0431:[C]1[C][C]([C]O1)[O];101.0601:[C]1([C][C]1[O])[C][C][O];160.0849:[C]1([C][C]1[O])[C][C]([C]([C][O])[O])[O] 230.151809184 CNP0273203 C12H22O4 81.0699:[C6H9]+;87.0431:[C4H6O2]+H+;101.0601:[C5H9O2]+;160.0849:[C7H12O4]+ UHFFFAOYSA UWAPUEALJOJXHQ 122.44276326080625 81.0699_499.5;87.0431_999.0;101.0601_366.3;160.0849_273.1 4 27 947 947_CNP0273203 0.0011211725504206114 0.3876742475808739 InChI=1S/C12H22O4/c1-9(2)15-11(13)7-5-6-8-12(14)16-10(3)4/h9-10H,5-8H2,1-4H3 348.0;348.0;1291.0 2 87.0431:[C]([C])([C])O[C]=O;101.0601:[C]([C])([C])OC([C])=O;125.0948:[C]([C][C])[C][C]O[C]([C])[C] 230.151809184 CNP0183610 C12H22O4 87.0431:[C4H7O2]+;101.0601:[C5H9O2]+;125.0948:[C8H15O-2H]+ UHFFFAOYSA ZDQWESQEGGJUCH 106.23463869402173 87.0431_999.0;101.0601_366.3;125.0948_519.5 3 27 947 947_CNP0183610 0.0010844983977097154 0.3824679293200793 InChI=1S/C12H22O4/c1-9(2)7-15-11(13)5-6-12(14)16-8-10(3)4/h9-10H,5-8H2,1-4H3 696.0;808.0;348.0 2 87.0431:[C]([C])[C]O[C]=O;101.0601:[C]([C])([C])[C]O[C]=O;160.0849:[C]([C]C(=O)O[C][C][C])C(=O)[O] 230.151809184 CNP0252399 C12H22O4 87.0431:[C4H6O2]+H+;101.0601:[C5H9O2]+;160.0849:[C7H10O4+H]+H+ UHFFFAOYSA QCOAPBRVQHMEPF 104.80794774714316 87.0431_999.0;101.0601_366.3;160.0849_273.1 3 27 947 947_CNP0252399 0.0010705963306463302 0.3824679293200793 InChI=1S/C12H22O4/c1-11(2,3)15-9(13)7-8-10(14)16-12(4,5)6/h7-8H2,1-6H3 696.0;808.0;348.0 2 87.0431:[C]([C])([C])O[C]=O;101.0601:C([C])([C])([C])O[C]=O;160.0849:[C]([C]C(=O)O[C]([C])[C])C(=O)[O] 230.151809184 CNP0299759 C12H22O4 87.0431:[C4H6O2]+H+;101.0601:[C5H9O2]+;160.0849:[C7H10O4+H]+H+ UHFFFAOYSA GOORECODRBZTKF 104.80794774714316 87.0431_999.0;101.0601_366.3;160.0849_273.1 3 27 947 947_CNP0299759 0.0010687664859692003 0.1306031324080442 InChI=1S/C15H22Si/c1-16(2,3)15(14-11-7-8-12-14)13-9-5-4-6-10-13/h4-6,9-10H,7-8,11-12H2,1-3H3 766.0;1542.0 2 81.0699:[C]1[C][C]C([C]1)=[C];105.0688:[C]1[C][C]C([C]1)=[C][c][c] 230.149077234 CNP0414080 C15H22Si 81.0699:[C6H7+H]+H+;105.0688:[C8H8]+H+ UHFFFAOYSA VYENQJYFQHBPSI 35.78926552448302 81.0699_499.5;105.0688_419.6 2 27 947 947_CNP0414080 0.0008616534516544559 1.0 InChI=1S/C15H16O3/c1-18-15(17)12-11-14(16)10-6-5-9-13-7-3-2-4-8-13/h2-10H,11-12H2,1H3 448.0;896.0;348.0;612.0;348.0;808.0;348.0 2 85.0642:[C](=[C])C([C][C])=O;87.044:[C]([C])C(=O)O[C];91.0545:[c]1[c][c][c]c([c]1)[C];125.0128:[C](=[C])C([C][C]C(=O)[O])=O;141.0519:[C](=[C])C([C][C]C(=O)O[C])=O;143.0688:[C](=[C])C([C][C]C(=O)O[C])=O;167.0658:[C]([C]=[C])=[C]C([C][C]C(=O)O[C])=O 244.109944372 CNP0264795 C15H16O3 85.0642:[C5H6O+2H]+H+;87.044:[C4H7O2]+;91.0545:[C7H6]+H+;125.0128:[C6H6O3-H]+;141.0519:[C7H9O3]+;143.0688:[C7H9O3+H]+H+;167.0658:[C9H11O3]+ UHFFFAOYSA RHJDGWCFESNSMW 211.15589841984504 85.0642_249.8;87.044_363.3;91.0545_590.3;125.0128_317.9;141.0519_181.6;143.0688_358.7;167.0658_181.6 7 31 1144 1144_CNP0264795 1.0 0.9598292075257798 InChI=1S/C15H16O3/c1-11-14(17-2)10-13(18-15(11)16)9-8-12-6-4-3-5-7-12/h3-9,13H,10H2,1-2H3 448.0;696.0;1320.0;612.0;348.0;796.0;348.0 2 85.0642:[C]([C])=C([C])O[C];87.044:[C]([C][C]O[C])[O];91.0545:[c]1[c][c][c]c([c]1)[C];125.0128:[C]1[C]C(=[C]C(=O)O1)O[C];141.0519:C1([C])=C([C][C]OC1=O)O[C];143.0688:C1([C])=C([C][C]OC1=O)O[C];167.0658:[C](=[C])[C]1[C]C(=C([C])C(=O)O1)O[C] 244.109944372 CNP0338903 C15H16O3 85.0642:[C5H8O]+H+;87.044:[C4H6O2]+H+;91.0545:[C7H6]+H+;125.0128:[C6H6O3-H]+;141.0519:[C7H9O3]+;143.0688:[C7H9O3+H]+H+;167.0658:[C9H11O3]+ UHFFFAOYSA CSMBYJHAWMUEKM 202.6735986447139 85.0642_249.8;87.044_363.3;91.0545_590.3;125.0128_317.9;141.0519_181.6;143.0688_358.7;167.0658_181.6 7 31 1144 1144_CNP0338903 0.0008887776953196139 0.9303864514713494 InChI=1S/C15H16O3/c16-13(10-9-12-5-2-1-3-6-12)11-14-7-4-8-15(17)18-14/h1-6,8-10,13-14,16H,7,11H2 448.0;1156.0;1056.0;612.0;348.0;1244.0;348.0 2 85.0642:[C](=[C])[C]([C][C])[O];87.044:[C]([C][C]([C])[O])[O];91.0545:[c]1[c][c][c]c([c]1)[C];125.0128:[C](=[C])[C]([C][C]O[C]=O)[O];141.0519:[C]1[C]=[C]C(=O)O[C]1[C][C][O];143.0688:[C]1[C]=[C]C(=O)O[C]1[C][C][O];167.0658:[C]1[C]=[C]C(=O)O[C]1[C][C]([C]=[C])[O] 244.109944372 CNP0182019 C15H16O3 85.0642:[C5H7O+H]+H+;87.044:[C4H7O2]+;91.0545:[C7H6]+H+;125.0128:[C6H7O3-2H]+;141.0519:[C7H9O3]+;143.0688:[C7H9O3+H]+H+;167.0658:[C9H11O3]+ UHFFFAOYSA VKRJUPIDWSWXJZ 196.4565870380843 85.0642_249.8;87.044_363.3;91.0545_590.3;125.0128_317.9;141.0519_181.6;143.0688_358.7;167.0658_181.6 7 31 1144 1144_CNP0182019 0.0008801431307386373 0.9175524039624516 InChI=1S/C15H16O3/c16-15-10-14-9-13(18-15)8-12(17-14)7-6-11-4-2-1-3-5-11/h1-7,12-14H,8-10H2 448.0;1156.0;1756.0;612.0;348.0;1244.0;348.0 2 85.0642:[C]1[C][C][C][C]O1;87.044:[C]([C])OC([C])=O;91.0545:[c]1[c][c][c]c([c]1)[C];125.0128:[C]1[C][C]([C]C(=O)O1)O[C];141.0519:[C]1[C][C]2[C][C]([C]C(=O)O2)O1;143.0688:[C]1[C][C]2[C][C]([C]C(=O)O2)O1;167.0658:[C](=[C])[C]1[C][C]2[C][C]([C]C(=O)O2)O1 244.109944372 CNP0296817 C15H16O3 85.0642:[C5H7O+H]+H+;87.044:[C4H5O2+H]+H+;91.0545:[C7H6]+H+;125.0128:[C6H7O3-2H]+;141.0519:[C7H9O3]+;143.0688:[C7H9O3+H]+H+;167.0658:[C9H11O3]+ UHFFFAOYSA YFBYLKAKTMYKNB 193.74660220598005 85.0642_249.8;87.044_363.3;91.0545_590.3;125.0128_317.9;141.0519_181.6;143.0688_358.7;167.0658_181.6 7 31 1144 1144_CNP0296817 0.0008697150247965798 0.9049593824995764 InChI=1S/C15H16O3/c1-18-15-13(16)9-12(10-14(15)17)8-7-11-5-3-2-4-6-11/h2-6,9-10,16-17H,7-8H2,1H3 1772.0;1772.0;1324.0;348.0;348.0;1772.0;708.0;448.0 2 85.0642:[C]([C])[c][c][c][O];87.044:c([c])([c]O[C])[O];91.0545:[c]1[c][c][c]c([c]1)[C];95.086:[c]([c])c([c][c])[C][C];125.0128:[c]1[c]c(c(c([c]1)[O])[O])[O];141.0519:[c]1[c]c(c(c([c]1)[O])O[C])[O];143.0688:[c]([C])[c]c(c([c][O])O[C])[O];167.0658:[C]([C])c1[c]c(c(c([c]1)[O])O[C])[O] 244.109944372 CNP0144976 C15H16O3 85.0642:[C5H6O+2H]+H+;87.044:[C4H5O2+H]+H+;91.0545:[C7H7]+;95.086:[C7H8+2H]+H+;125.0128:[C6H4O3]+H+;141.0519:[C7H7O3+H]+H+;143.0688:[C7H8O3+2H]+H+;167.0658:[C9H11O3]+ UHFFFAOYSA UXZPELIPQAUZMK 191.08751144516623 85.0642_249.8;87.044_363.3;91.0545_590.3;95.086_290.6;125.0128_317.9;141.0519_181.6;143.0688_358.7;167.0658_181.6 8 31 1144 1144_CNP0144976 0.0008923985249092204 0.8306776317150405 InChI=1S/C10H16N2O5/c1-17-9-6(11)2-10(16,5-13)3-7(9)12-4-8(14)15/h13,16H,2-5,11H2,1H3,(H,14,15) 960.0;796.0;810.0;1308.0;1520.0;1244.0;1044.0 2 87.044:C([C])([C])([C][O])[O];107.0007:[C]([C]N=[C][C]O[C])=O;125.0128:[C]([C][C][O])=N[C]C(=O)[O];141.0519:[C]([C][C]([C])[O])=N[C]C(=O)[O];143.0688:C([C])([C]O[C])=N[C]C(=O)[O];167.0658:[C]=1[C]C([C]C(C1O[C])=[N])([C][O])[O];169.0469:C([C][C][O])([C]O[C])=N[C]C(=O)[O] 244.105921612 CNP0224910 C10H16N2O5 87.044:[C4H8O2-H]+;107.0007:[C5H3NO2-2H]+;125.0128:[C5H5NO3-2H]+;141.0519:[C6H7NO3]+;143.0688:[C6H8NO3]+H+;167.0658:[C8H11NO3-2H]+;169.0469:[C7H7NO4]+ UHFFFAOYSA KYCBIRYKYQCBFO 175.40248162205853 87.044_363.3;107.0007_218.0;125.0128_317.9;141.0519_181.6;143.0688_358.7;167.0658_181.6;169.0469_417.8 7 31 1144 1144_CNP0224910 0.0008152912344125002 0.7575442540490757 InChI=1S/C15H16O3/c1-8-15(2,3)11-13(17)12(16)9-6-4-5-7-10(9)14(11)18-8/h4-8,11,14H,1-3H3 1604.0;808.0;2384.0;2120.0;796.0;1639.0;1516.0;1492.0;1404.0 2 85.0642:[C]([C])([C]([C])[C])[O];88.9915:[c]([c])[c]c([c])[C]=O;91.0545:[c]1[c][c]c([c][c]1)[C];95.086:[C]([C])C([C])([C])[C][C];125.0128:[C]([C])O[C][C]C([C]=O)=O;141.0519:C([C]([C][O])[C]([C])[C])([C]=O)=O;143.0688:C([C]([C][O])[C]([C])[C])([C]=O)=O;153.1262:[c]([c])[c][C]1[C]C([C])([C])[C]([C])O1;167.0658:[C]1([C])C([C])([C])[C](C([C]=O)=O)[C]O1 244.109944372 CNP0330810 C15H16O3 85.0642:[C5H10O-H]+;88.9915:[C6H3O-2H]+;91.0545:[C7H4+2H]+H+;95.086:[C7H12-H]+;125.0128:[C6H6O3-H]+;141.0519:[C7H8O3]+H+;143.0688:[C7H8O3+2H]+H+;153.1262:[C10H14O+2H]+H+;167.0658:[C9H12O3-H]+ UHFFFAOYSA VICDYVFJMQPAHD 159.9599375565239 85.0642_249.8;88.9915_208.9;91.0545_590.3;95.086_290.6;125.0128_317.9;141.0519_181.6;143.0688_358.7;153.1262_263.4;167.0658_181.6 9 31 1144 1144_CNP0330810 0.0008142061349887974 0.7540875733760813 InChI=1S/C10H16N2O5/c1-5(13)12-6-2-16-10-7(3-17-9(6)10)15-4-8(11)14/h6-7,9-10H,2-4H2,1H3,(H2,11,14)(H,12,13) 653.0;1113.0;765.0;908.0;753.0 2 87.044:[C]1[C]O[C][C]1[O];141.0519:[C]1[C]O[C]2[C]([C]O[C]12)O[C];143.0688:[C]1[C]O[C]2[C]([C]O[C]12)O[C];167.0658:[C]1[C]O[C]2[C]([C]O[C]12)O[C][C]=[N];169.0469:[C]1([C]O[C]2[C]([C]O[C]12)[O])N=[C][O] 244.105921612 CNP0037472 C10H16N2O5 87.044:[C4H5O2+H]+H+;141.0519:[C7H10O3-H]+;143.0688:[C7H10O3]+H+;167.0658:[C8H10NO3-H]+;169.0469:[C7H9NO4-2H]+ UHFFFAOYSA VVSZIIUXNFMVAR 159.23003904346726 87.044_363.3;141.0519_181.6;143.0688_358.7;167.0658_181.6;169.0469_417.8 5 31 1144 1144_CNP0037472 0.0007740489957796756 0.7270260013019362 InChI=1S/C15H16O3/c1-17-14-8-7-13(10-16)9-15(14)18-11-12-5-3-2-4-6-12/h2-9,16H,10-11H2,1H3 1672.0;1672.0;348.0;360.0;1784.0;920.0 2 87.044:[c]([c]O[C])O[C];91.0545:[c]1[c][c][c]c([c]1)[C];125.0128:[c]([c]c([c]O[C])[O])[C][O];141.0519:[c]1[c]c([c]c(c1[O])[O])[C][O];143.0688:[c]([c]c([c]O[C])O[C])[C][O];167.0658:[c]1[c]c([c]c(c1O[C])O[C])[C][O] 244.109944372 CNP0290223 C15H16O3 87.044:[C4H5O2+H]+H+;91.0545:[C7H7]+;125.0128:[C6H7O3-2H]+;141.0519:[C7H6O3+2H]+H+;143.0688:[C7H9O3+H]+H+;167.0658:[C9H11O3]+ UHFFFAOYSA USBKCBSYNCWKLB 153.51582847949774 87.044_363.3;91.0545_590.3;125.0128_317.9;141.0519_181.6;143.0688_358.7;167.0658_181.6 6 31 1144 1144_CNP0290223 0.0007733155688474176 0.7250759739485142 InChI=1S/C15H16O3/c1-4-15(2,3)14(18)13(17)10-12(16)11-8-6-5-7-9-11/h4-10,16H,1H2,2-3H3 896.0;896.0;348.0;1172.0;1672.0;696.0 2 85.0642:[C](=[C])[C]([C])[C]=O;91.0545:[c]1[c][c][c]c([c]1)[C];125.0128:[c]([c])C(=[C]C([C]=O)=O)[O];141.0519:[C](=[C]C(C([C]([C])[C])=O)=O)[O];143.0688:[C](=[C]C(C([C]([C])[C])=O)=O)[O];167.0658:[C](=[C])C([C])([C])C(C([C]=[C][O])=O)=O 244.109944372 CNP0262868 C15H16O3 85.0642:[C5H6O+2H]+H+;91.0545:[C7H4+2H]+H+;125.0128:[C6H3O3+H]+H+;141.0519:[C7H8O3]+H+;143.0688:[C7H8O3+2H]+H+;167.0658:[C9H11O3]+ UHFFFAOYSA PJGXSGJFZMMTHH 153.10406870174265 85.0642_249.8;91.0545_590.3;125.0128_317.9;141.0519_181.6;143.0688_358.7;167.0658_181.6 6 31 1144 1144_CNP0262868 0.0007702919399776292 0.7244498141223704 InChI=1S/C15H16O3/c1-4-15(2,3)14(18)13(17)10-12(16)11-8-6-5-7-9-11/h4-9H,1,10H2,2-3H3 896.0;896.0;348.0;1191.0;1672.0;696.0 2 85.0642:[C](=[C])[C]([C])[C]=O;91.0545:[c]1[c][c][c]c([c]1)[C];125.0128:[c]([c])C([C]C([C]=O)=O)=O;141.0519:[C]([C]C(C([C]([C])[C])=O)=O)=O;143.0688:[C]([C]C(C([C]([C])[C])=O)=O)=O;167.0658:[C](=[C])C([C])([C])C(C([C][C]=O)=O)=O 244.109944372 CNP0329262 C15H16O3 85.0642:[C5H6O+2H]+H+;91.0545:[C7H5+H]+H+;125.0128:[C6H3O3+H]+H+;141.0519:[C7H8O3]+H+;143.0688:[C7H8O3+2H]+H+;167.0658:[C9H11O3]+ UHFFFAOYSA RRZLVXQLSXTWPM 152.97185136109886 85.0642_249.8;91.0545_590.3;125.0128_317.9;141.0519_181.6;143.0688_358.7;167.0658_181.6 6 31 1144 1144_CNP0329262 0.0007863760427260109 0.7199087625504643 InChI=1S/C15H16O3/c16-12-7-4-8-13(17)15(12)14(18)10-9-11-5-2-1-3-6-11/h1-3,5-6,16H,4,7-10H2 1144.0;348.0;348.0;1772.0;1044.0;448.0 2 85.0642:[C]([C][C])C(=[C])[O];91.0545:[c]1[c][c][c]c([c]1)[C];95.086:[c]([c])c([c][c])[C][C];125.0128:[C]([C])C(C(=[C][O])[C]=O)=O;141.0519:[C]1[C][C]C(C(=C1[O])[C]=O)=O;167.0658:[C]1[C][C]C(C(=C1[O])C([C][C])=O)=O 244.109944372 CNP0320520 C15H16O3 85.0642:[C5H7O+H]+H+;91.0545:[C7H7]+;95.086:[C7H8+2H]+H+;125.0128:[C6H5O3]+;141.0519:[C7H7O3+H]+H+;167.0658:[C9H11O3]+ UHFFFAOYSA XWEVHMSPHBTKNY 152.01298153666218 85.0642_249.8;91.0545_590.3;95.086_290.6;125.0128_317.9;141.0519_181.6;167.0658_181.6 6 31 1144 1144_CNP0320520 0.0007791859357731199 0.7199087625504643 InChI=1S/C15H16O3/c16-12-7-4-8-13(17)15(12)14(18)10-9-11-5-2-1-3-6-11/h1-3,5-6,15H,4,7-10H2 1144.0;348.0;348.0;1772.0;1044.0;448.0 2 85.0642:[C][C][C]C([C])=O;91.0545:[c]1[c][c][c]c([c]1)[C];95.086:[c]([c])c([c][c])[C][C];125.0128:[C]([C])C([C]([C]=O)[C]=O)=O;141.0519:[C]1[C][C]C([C](C1=O)[C]=O)=O;167.0658:[C]1[C][C]C([C](C1=O)C([C][C])=O)=O 244.109944372 CNP0347505 C15H16O3 85.0642:[C5H7O+H]+H+;91.0545:[C7H7]+;95.086:[C7H8+2H]+H+;125.0128:[C6H5O3]+;141.0519:[C7H7O3+H]+H+;167.0658:[C9H11O3]+ UHFFFAOYSA ZUQGGYYTTZREMA 152.01298153666218 85.0642_249.8;91.0545_590.3;95.086_290.6;125.0128_317.9;141.0519_181.6;167.0658_181.6 6 31 1144 1144_CNP0347505 0.0007769780102416339 0.6887456660466735 InChI=1S/C15H16O3/c1-11(16)15(12-7-3-2-4-8-12)18-14-10-6-5-9-13(14)17/h2-11,15-17H,1H3 1672.0;1684.0;1572.0;348.0;708.0;2648.0;1572.0 2 85.0642:[C]([C])([C][c][c])[O];87.044:[C]([C])([C]O[c])[O];91.0545:[c]1[c][c][c]c([c]1)[C];125.0128:[C]([C])([C]([c])O[c][c][O])[O];141.0519:[c]([c])c([c][O])O[C][C]([C])[O];143.0688:[c]([c])c([c][O])O[C][C]([C])[O];167.0658:[c]1[c][c]c(c([c]1)O[C][C]([C])[O])[O] 244.109944372 CNP0000092 C15H16O3 85.0642:[C5H7O+H]+H+;87.044:[C4H6O2]+H+;91.0545:[C7H6]+H+;125.0128:[C6H7O3-2H]+;141.0519:[C7H9O3]+;143.0688:[C7H9O3+H]+H+;167.0658:[C9H11O3]+ UHFFFAOYSA RNGCFDHRKNSIIK 145.4327098968599 85.0642_249.8;87.044_363.3;91.0545_590.3;125.0128_317.9;141.0519_181.6;143.0688_358.7;167.0658_181.6 7 31 1144 1144_CNP0000092 0.0007652498992860621 0.6843795418308022 InChI=1S/C15H16O3/c1-8-4-5-11-9(2)7-15(17)13(12(11)6-8)10(3)14(16)18-15/h4-6,9,17H,7H2,1-3H3 1920.0;1604.0;1668.0;696.0;1572.0;1672.0;796.0;1144.0 2 85.0642:[C]([C])=[C][C]([C])[O];87.044:[C]([C])[C][C]([O])[O];91.0545:[c]1[c]c([C])[c][c][c]1;95.086:[c]([c][c][C])[c][C][C];125.0128:C1([C])=[C]C([C])([O])OC1=O;141.0519:[C][C]C1([C]=C([C])C(=O)O1)[O];143.0688:[C]([C])[C][C]([O])OC([C][C])=O;167.0658:[C]([C])[C]C1(C(=C([C])C(=O)O1)[c])[O] 244.109944372 CNP0195899 C15H16O3 85.0642:[C5H6O+2H]+H+;87.044:[C4H7O2]+;91.0545:[C7H6]+H+;95.086:[C7H9+H]+H+;125.0128:[C6H6O3-H]+;141.0519:[C7H7O3+H]+H+;143.0688:[C7H10O3]+H+;167.0658:[C9H10O3]+H+ UHFFFAOYSA PLJGICLYVCMFRO 144.51077701544494 85.0642_249.8;87.044_363.3;91.0545_590.3;95.086_290.6;125.0128_317.9;141.0519_181.6;143.0688_358.7;167.0658_181.6 8 31 1144 1144_CNP0195899 0.0007701098390211479 0.6710723737427585 InChI=1S/C15H16O3/c1-16-13-9-12(11-7-5-4-6-8-11)10-14(17-2)15(13)18-3/h4-10H,1-3H3 1224.0;1224.0;348.0;1324.0;1784.0;1324.0 2 87.044:[c]([c]O[C])O[C];91.0545:[c]1[c][c][c]c([c]1)-[c];125.0128:c([c])(c([c]O[C])O[C])[O];141.0519:c([c])(c([c]O[C])O[C])O[C];143.0688:c([c])(c([c]O[C])O[C])O[C];167.0658:[c]1[c]c(c(c([c]1)O[C])O[C])O[C] 244.109944372 CNP0180744 C15H16O3 87.044:[C4H6O2]+H+;91.0545:[C7H5+H]+H+;125.0128:[C6H7O3-2H]+;141.0519:[C7H10O3-H]+;143.0688:[C7H10O3]+H+;167.0658:[C9H11O3]+ UHFFFAOYSA FZELAUWRSAKWRF 141.70088998239018 87.044_363.3;91.0545_590.3;125.0128_317.9;141.0519_181.6;143.0688_358.7;167.0658_181.6 6 31 1144 1144_CNP0180744 0.0007336435878797342 0.6609351768967944 InChI=1S/C10H16N2O5/c1-17-9-6(11)2-10(16,5-13)3-7(9)12-4-8(14)15/h11-13,16H,2-5H2,1H3,(H,14,15) 696.0;796.0;1509.0;1244.0;1201.0 2 87.044:C([C])([C])([C][O])[O];141.0519:[C]([C]C([C])([C][O])[O])=[C]O[C];143.0688:C([C])(=[C]O[C])[N][C]C(=O)[O];167.0658:[C]([C])C(=C([C])[N][C]C(=O)[O])O[C];169.0469:C([C][C][O])(=[C]O[C])[N][C]C(=O)[O] 244.105921612 CNP0407369 C10H16N2O5 87.044:[C4H8O2-H]+;141.0519:[C7H11O3-2H]+;143.0688:[C6H9NO3]+;167.0658:[C8H11NO3-2H]+;169.0469:[C7H9NO4-2H]+ UHFFFAOYSA AJGGWXHQTXRTPE 139.5603610749218 87.044_363.3;141.0519_181.6;143.0688_358.7;167.0658_181.6;169.0469_417.8 5 31 1144 1144_CNP0407369 0.0007325470243201331 0.6398966307128882 InChI=1S/C15H16O3/c1-8-4-5-11-9(2)7-15(17)13(12(11)6-8)10(3)14(16)18-15/h4-7,10,13,17H,1-3H3 1756.0;1768.0;1768.0;696.0;1572.0;2020.0;1920.0;1144.0 2 85.0642:[C]([C])[C][C]([C])[O];87.044:[C]([C])=[C][C]([O])[O];91.0545:[c]1[c]c([C])[c][c][c]1;95.086:[c]([C])[c][c][C][C][C];125.0128:C([C])(=[C][C]([O])O[C]=O)[c];141.0519:[C]=[C]C1([C][C]([C])C(=O)O1)[O];143.0688:[C]([C])=[C][C]([O])OC([C][C])=O;167.0658:[C]([C])=[C]C1([C]([C]([C])C(=O)O1)[c])[O] 244.109944372 CNP0324687 C15H16O3 85.0642:[C5H7O+H]+H+;87.044:[C4H5O2+H]+H+;91.0545:[C7H6]+H+;95.086:[C7H9+H]+H+;125.0128:[C6H5O3]+;141.0519:[C7H7O3+H]+H+;143.0688:[C7H9O3+H]+H+;167.0658:[C9H10O3]+H+ UHFFFAOYSA MBTLCIPIGUKEFI 135.1179479540117 85.0642_249.8;87.044_363.3;91.0545_590.3;95.086_290.6;125.0128_317.9;141.0519_181.6;143.0688_358.7;167.0658_181.6 8 31 1144 1144_CNP0324687 0.0007422143124935212 0.598340652980972 InChI=1S/C15H16O3/c1-6-8-4-11(8)14(3)9(6)5-10-7(2)12(16)17-15(10)13(14)18-15/h8-9,11,13H,1,4-5H2,2-3H3 1504.0;1044.0;1492.0;1392.0;696.0;1504.0;1756.0 2 70.9802:O=[C]O[C][O];91.0545:C1(=[C])[C]2[C][C]2[C][C]1;95.086:[C]1[C][C]1[C]([C])[C][C];125.0128:C1([C])=[C]C2([C]O2)OC1=O;135.1167:C1(=[C])[C][C]([C])C([C])([C]1[C])[C];141.0519:[C]([C])C(=O)O[C]1[C]([C][C])O1;167.0658:C1([C])=C([C])C2([C]([C][C])O2)OC1=O 244.109944372 CNP0263043 C15H16O3 70.9802:[C2O3-H]+;91.0545:[C7H7]+;95.086:[C7H10]+H+;125.0128:[C6H4O3]+H+;135.1167:[C10H13+H]+H+;141.0519:[C7H7O3+H]+H+;167.0658:[C9H9O3+H]+H+ UHFFFAOYSA ZKAVFYQAEVFXTE 126.34315814131388 70.9802_218.0;91.0545_590.3;95.086_290.6;125.0128_317.9;135.1167_326.9;141.0519_181.6;167.0658_181.6 7 31 1144 1144_CNP0263043 0.0007172058943840226 0.5898828739815506 InChI=1S/C15H16O3/c1-7-8-3-12(8)15(2)5-13-9(4-11(7)15)10(6-16)14(17)18-13/h5,8,11-12,16H,1,3-4,6H2,2H3 1044.0;1492.0;1492.0;696.0;1060.0;1756.0 2 91.0545:C1(=[C])[C]2[C][C]2[C][C]1;95.086:C(=[C])([C][C][C])[C][C];125.0128:C1([C][O])=[C]C(=[C])OC1=O;135.1167:C1(=[C])[C]2[C][C]2C([C])([C])[C]1[C];141.0519:[C]([C][O])C(=O)O[C]=[C][C][C];167.0658:C1([C])=C([C][O])C(=O)OC1=[C][C][C] 244.109944372 CNP0122701 C15H16O3 91.0545:[C7H7]+;95.086:[C7H9+H]+H+;125.0128:[C6H4O3]+H+;135.1167:[C10H13+H]+H+;141.0519:[C7H7O3+H]+H+;167.0658:[C9H9O3+H]+H+ UHFFFAOYSA JIAZAZPRSFTUJT 124.55724821805453 91.0545_590.3;95.086_290.6;125.0128_317.9;135.1167_326.9;141.0519_181.6;167.0658_181.6 6 31 1144 1144_CNP0122701 0.0007245040974035905 0.5866995939158831 InChI=1S/C15H16O3/c1-8-9-4-5-18-14(17)11(9)6-10-12(8)7-15(2,3)13(10)16/h6H,4-5,7H2,1-3H3 696.0;2384.0;2032.0;2020.0;2032.0;1920.0;2020.0;1932.0 2 85.0642:C([C])([C])([C])[C]=O;87.044:[C]([C][c])O[C]=O;91.0545:[C][C]c([c][C])[c][c];95.086:[c]([C])[c][C][C]([C])[C];125.0128:[c]([c][c]C(=O)O[C])[C]=O;135.1167:[C][C][c]c([C])[c][C][C]([C])[C];153.1262:[C]([C][c]c([C])[c][C][C]([C])[C])[O];167.0658:[c]([c][c]C(=O)O[C])C([C]([C])[C])=O 244.109944372 CNP0331261 C15H16O3 85.0642:[C5H8O]+H+;87.044:[C4H4O2+2H]+H+;91.0545:[C7H8-H]+;95.086:[C7H11]+;125.0128:[C6H3O3+H]+H+;135.1167:[C10H15]+;153.1262:[C10H15O+H]+H+;167.0658:[C9H9O3+H]+H+ UHFFFAOYSA VUAIYBIBQXIJKV 123.88507985586654 85.0642_249.8;87.044_363.3;91.0545_590.3;95.086_290.6;125.0128_317.9;135.1167_326.9;153.1262_263.4;167.0658_181.6 8 31 1144 1144_CNP0331261 0.0008110070312176012 0.5781031658201603 InChI=1S/C15H16O3/c1-9-4-3-5-15(2)7-13-10(6-12(9)15)11(8-16)14(17)18-13/h4,6-7,16H,3,5,8H2,1-2H3 1408.0;1492.0;1508.0;696.0;1060.0;1756.0 2 91.0545:[C]=1[C][C][C]([C])[C][C]1;95.086:[C]=1[C][C][C]([C])[C][C]1;125.0128:C1([C][O])=[C]C(=[C])OC1=O;135.1167:[C]=1[C][C]C([C])([C])C(=[C])C1[C];141.0519:[C]([C][O])C(=O)O[C]=[C][C][C];167.0658:C1([C][O])=[C]C(=[C][C]([C])[C])OC1=O 244.109944372 CNP0073576 C15H16O3 91.0545:[C7H8-H]+;95.086:[C7H8+2H]+H+;125.0128:[C6H4O3]+H+;135.1167:[C10H13+H]+H+;141.0519:[C7H7O3+H]+H+;167.0658:[C9H9O3+H]+H+ UHFFFAOYSA OHGVSCLRXBJPHP 122.06989335811258 91.0545_590.3;95.086_290.6;125.0128_317.9;135.1167_326.9;141.0519_181.6;167.0658_181.6 6 31 1144 1144_CNP0073576 0.0007032606757043727 0.5679249851433147 InChI=1S/C15H16O3/c1-18-13-9-7-12(8-10-13)15(17)14(16)11-5-3-2-4-6-11/h2-10,14-17H,1H3 1672.0;1672.0;348.0;908.0;1572.0 2 87.044:[c]([c])[C]([C][O])[O];91.0545:[c]1[c][c][c]c([c]1)[C];141.0519:[c]([c][c][C]([C][O])[O])[c]O[C];143.0688:[c]([c][c][C]([C][O])[O])[c]O[C];167.0658:[c]1[c]c([c][c]c1O[C])[C]([C][O])[O] 244.109944372 CNP0168587 C15H16O3 87.044:[C4H5O2+H]+H+;91.0545:[C7H4+2H]+H+;141.0519:[C7H9O3]+;143.0688:[C7H9O3+H]+H+;167.0658:[C9H11O3]+ UHFFFAOYSA JDBJGKZPEUFETH 119.92071047301374 87.044_363.3;91.0545_590.3;141.0519_181.6;143.0688_358.7;167.0658_181.6 5 31 1144 1144_CNP0168587 0.0007124917337374171 0.5661937279425063 InChI=1S/C15H16O3/c1-9-5-4-6-11-12(9)13-10(14(16)17-11)7-8-15(2,3)18-13/h4-6H,7-8H2,1-3H3 1604.0;808.0;1256.0;708.0;2120.0;1416.0;1156.0 2 85.0642:[C]([C])C([C])([C])[O];88.9915:[c]1[c][c]c([c][c]1)o;91.0545:[c]1[c][c][c][c]c1[C];95.086:[C]([C][c][c])[C]([C])[C];141.0519:[C]1[C]c([c]O[C]1[C])c(=O)o;143.0688:[c]([c]c(=O)o)OC([C])([C])[C];167.0658:[c]1[c]oc([c]c1OC([C])([C])[C])=O 244.109944372 CNP0252483 C15H16O3 85.0642:[C5H10O-H]+;88.9915:[C6H3O-2H]+;91.0545:[C7H6]+H+;95.086:[C7H10]+H+;141.0519:[C7H7O3+H]+H+;143.0688:[C7H8O3+2H]+H+;167.0658:[C9H8O3+2H]+H+ UHFFFAOYSA IWRBSPVHSCTEFR 119.55514530338122 85.0642_249.8;88.9915_208.9;91.0545_590.3;95.086_290.6;141.0519_181.6;143.0688_358.7;167.0658_181.6 7 31 1144 1144_CNP0252483 0.0007132075352197489 0.5553428064011875 InChI=1S/C15H16O3/c1-7-4-5-10-8(2)6-11(16)13-9(3)15(17)18-14(13)12(7)10/h4-5,11,13-14,16H,3,6H2,1-2H3 1604.0;960.0;1144.0;1592.0;796.0;696.0 2 85.0642:[C](=[C])[C]([C][O])[C];91.0545:[C]1=[C][C]=[C]C1=[C][C];95.086:[C]([C])=[C][C]=C([C])[C];125.0128:C1(=[C])[C]([C][O])[C]OC1=O;141.0519:C1(=[C])[C]([C]([C])[O])[C]OC1=O;167.0658:[C]([C])[C][C]([C]1C(=[C])C(=O)O[C]1)[O] 244.109944372 CNP0181955 C15H16O3 85.0642:[C5H6O+2H]+H+;91.0545:[C7H5+H]+H+;95.086:[C7H8+2H]+H+;125.0128:[C6H6O3-H]+;141.0519:[C7H8O3]+H+;167.0658:[C9H11O3]+ UHFFFAOYSA GAUDROBKOKWPEH 117.2639092166408 85.0642_249.8;91.0545_590.3;95.086_290.6;125.0128_317.9;141.0519_181.6;167.0658_181.6 6 31 1144 1144_CNP0181955 0.0007112844317542319 0.5542507893135681 InChI=1S/C15H16O3/c1-8-6-5-7-10-11(8)13-12(14(16)18-10)15(3,4)9(2)17-13/h5-7,9H,1-4H3 1944.0;808.0;1256.0;708.0;2184.0;1416.0;1156.0 2 85.0642:[C]([C])([C]([C])[C])[O];88.9915:[c]1[c][c]c([c][c]1)o;91.0545:[c]1[c][c][c][c]c1[C];95.086:[C]([C])C([C])([C])[c][c];141.0519:[c]1c(c(=O)o)C([C])([C])[C]O1;143.0688:[C]([C])(C([C])([C])[c]c(=O)o)[O];167.0658:[C]1([C])C([C])([C])c([c]O1)c(=O)o[c] 244.109944372 CNP0238243 C15H16O3 85.0642:[C5H10O-H]+;88.9915:[C6H3O-2H]+;91.0545:[C7H6]+H+;95.086:[C7H10]+H+;141.0519:[C7H7O3+H]+H+;143.0688:[C7H10O3]+H+;167.0658:[C9H10O3]+H+ UHFFFAOYSA KMPYSZADDJCSEJ 117.03332336741472 85.0642_249.8;88.9915_208.9;91.0545_590.3;95.086_290.6;141.0519_181.6;143.0688_358.7;167.0658_181.6 7 31 1144 1144_CNP0238243 0.0007043329691013866 0.5516581109112703 InChI=1S/C15H16O3/c1-8-4-5-9(2)12-7-15(17)13(6-11(8)12)10(3)14(16)18-15/h4-5,17H,6-7H2,1-3H3 1604.0;1768.0;1144.0;2184.0;2120.0;796.0;696.0 2 85.0642:[C]([C])=[C][C]([C])[O];87.044:[C]([C])C([C])([O])[O];91.0545:[c]1[c][c][c][c]c1[C];95.086:c([C])([c])c([C])[c][C];125.0128:C1([C])=C([C])[C]([O])OC1=O;141.0519:C1([C])=C([C])C([C])([O])OC1=O;167.0658:c([C])([c])[c][C][C]([O])OC([C][C])=O 244.109944372 CNP0236321 C15H16O3 85.0642:[C5H6O+2H]+H+;87.044:[C4H5O2+H]+H+;91.0545:[C7H5+H]+H+;95.086:[C7H8+2H]+H+;125.0128:[C6H6O3-H]+;141.0519:[C7H8O3]+H+;167.0658:[C9H10O3]+H+ UHFFFAOYSA DVZUGUCJUJYKHS 116.48586403006378 85.0642_249.8;87.044_363.3;91.0545_590.3;95.086_290.6;125.0128_317.9;141.0519_181.6;167.0658_181.6 7 31 1144 1144_CNP0236321 0.0006977068937511014 0.5514603427048475 InChI=1S/C15H16O3/c1-8-5-6-9(2)12-10(8)7-11(15(3,4)18)13(16)14(12)17/h5-7,18H,1-4H3 696.0;1508.0;1144.0;2448.0;2384.0;1044.0;696.0 2 85.0642:[C](=[C])C([C])([C])[O];87.044:[C]([C][C]([C])[O])=O;91.0545:[c]1[c][c][c][c]c1[C];95.086:[c]([c]c([C])[c])[c][C];125.0128:C(=[C])(C([C]=O)=O)[C]([C])[O];141.0519:C(=[C])(C([C]=O)=O)C([C])([C])[O];167.0658:[c]([C])[c]C(C([C]C([C])([C])[O])=O)=O 244.109944372 CNP0311590 C15H16O3 85.0642:[C5H8O]+H+;87.044:[C4H4O2+2H]+H+;91.0545:[C7H5+H]+H+;95.086:[C7H8+2H]+H+;125.0128:[C6H5O3]+;141.0519:[C7H8O3]+H+;167.0658:[C9H10O3]+H+ UHFFFAOYSA TYIWPAAARMXKSH 116.44410410675768 85.0642_249.8;87.044_363.3;91.0545_590.3;95.086_290.6;125.0128_317.9;141.0519_181.6;167.0658_181.6 7 31 1144 1144_CNP0311590 0.0007071437064012305 0.5491149955302166 InChI=1S/C15H16O3/c1-15(2)8-7-11-13(17)12(16)9-5-3-4-6-10(9)14(11)18-15/h3-6,11,14H,7-8H2,1-2H3 808.0;2384.0;2120.0;796.0;1639.0;1516.0;1504.0 2 85.0642:[C]([C])C([C])([C])[O];88.9915:[c]([c])[c]c([c])[C]=O;91.0545:[c]1[c][c]c([c][c]1)[C];95.086:[C]([C][C][C])[C]([C])[C];125.0128:[C][C][C](C([C]=O)=O)[C][O];153.1262:[c]([c])[c][C]1[C][C][C]C([C])([C])O1;167.0658:[C]1[C][C](C([C]=O)=O)[C]OC1([C])[C] 244.109944372 CNP0085679 C15H16O3 85.0642:[C5H10O-H]+;88.9915:[C6H3O-2H]+;91.0545:[C7H4+2H]+H+;95.086:[C7H12-H]+;125.0128:[C6H6O3-H]+;153.1262:[C10H14O+2H]+H+;167.0658:[C9H12O3-H]+ UHFFFAOYSA FGGFBHJNRSCDBK 115.94887021699206 85.0642_249.8;88.9915_208.9;91.0545_590.3;95.086_290.6;125.0128_317.9;153.1262_263.4;167.0658_181.6 7 31 1144 1144_CNP0085679 0.0007120133444421449 0.5210703102390193 InChI=1S/C15H16O3/c1-8-4-9-12(7-18-14(9)17)13(16)11-6-15(2,3)5-10(8)11/h4-5,11H,6-7H2,1-3H3 1492.0;1656.0;696.0;1060.0;696.0 2 91.0545:C([C])(=[C])C(=[C])[C][C];95.086:[C]1=[C]C([C])([C])[C][C]1;125.0128:C1([C])=C([C]OC1=O)[C]=O;135.1167:C([C])(=[C])C1=[C]C([C])([C])[C][C]1;167.0658:[C]([C][C]([C])[C])C([C][C]O[C]=O)=O 244.109944372 CNP0318016 C15H16O3 91.0545:[C7H8-H]+;95.086:[C7H10]+H+;125.0128:[C6H3O3+H]+H+;135.1167:[C10H14]+H+;167.0658:[C9H11O3]+ UHFFFAOYSA JEUTXODKWSFEIV 110.0270694984275 91.0545_590.3;95.086_290.6;125.0128_317.9;135.1167_326.9;167.0658_181.6 5 31 1144 1144_CNP0318016 0.0006919371215610582 0.5138360211091414 InChI=1S/C15H16O3/c1-8-4-9-12(7-18-14(9)17)13(16)11-6-15(2,3)5-10(8)11/h4H,5-7H2,1-3H3 1492.0;1920.0;696.0;1060.0;696.0 2 91.0545:c([C])([c])c([C])[c][C];95.086:[c]1[C]C([C])([C])[C][c]1;125.0128:c1([c])c([C]OC1=O)c=O;135.1167:c([C])([c])c1[C]C([C])([C])[C][c]1;167.0658:[c]([C][C]([C])[C])c([c][C]O[C]=O)=O 244.109944372 CNP0180117 C15H16O3 91.0545:[C7H8-H]+;95.086:[C7H10]+H+;125.0128:[C6H3O3+H]+H+;135.1167:[C10H14]+H+;167.0658:[C9H10O3]+H+ UHFFFAOYSA LRDFOPNJXHWGGG 108.4995066777792 91.0545_590.3;95.086_290.6;125.0128_317.9;135.1167_326.9;167.0658_181.6 5 31 1144 1144_CNP0180117 0.0015228161825182418 0.506170426221818 InChI=1S/C15H16O3/c1-8-10-4-6-15(3)7-5-11(16)9(2)12(15)13(10)18-14(8)17/h4-8,10,13H,1-3H3 1616.0;1756.0;1756.0;1492.0;1392.0;1392.0;2132.0 2 85.0642:[C]([C])([C][C])[C]=O;87.044:[C]([C])C(=O)O[C];91.0545:[C](=[C][C])[C]([C])[C]=[C];95.086:[C](=[C][C][C][C])[C][C];125.0128:C([C])([C]=O)=[C][C]O[C]=O;135.1167:[C]1=[C][C]([C][C])[C][C]C1([C])[C];167.0658:[C]1([C])[C][C]([C]=C([C])[C]=O)OC1=O 244.109944372 CNP0318476 C15H16O3 85.0642:[C5H6O+2H]+H+;87.044:[C4H5O2+H]+H+;91.0545:[C7H8-H]+;95.086:[C7H10]+H+;125.0128:[C6H4O3]+H+;135.1167:[C10H12+2H]+H+;167.0658:[C9H9O3+H]+H+ UHFFFAOYSA ZEGCVEWSCPBQRU 106.88087110242384 85.0642_249.8;87.044_363.3;91.0545_590.3;95.086_290.6;125.0128_317.9;135.1167_326.9;167.0658_181.6 7 31 1144 1144_CNP0318476 0.0006937201266915384 0.4996268259486006 InChI=1S/C15H16O3/c1-10(2)7-8-17-13-9-14(16)18-12-6-4-5-11(3)15(12)13/h4-7,9H,8H2,1-3H3 360.0;1256.0;708.0;2184.0;1672.0;1156.0 2 85.0642:[C]([C]=C([C])[C])[O];88.9915:[c]1[c][c]c([c][c]1)o;91.0545:[c]1[c][c][c][c]c1[C];125.0128:c1([c]c(=O)o[c][c]1)O[C];141.0519:[C]([C]=[C][C])O[c][c]c(=O)o;167.0658:[C]([C]=C([C])[C])O[c][c]c(=O)o[c] 244.109944372 CNP0211641 C15H16O3 85.0642:[C5H9O]+;88.9915:[C6H3O-2H]+;91.0545:[C7H6]+H+;125.0128:[C6H3O3+H]+H+;141.0519:[C7H7O3+H]+H+;167.0658:[C9H10O3]+H+ UHFFFAOYSA OADKBSPQYAJHHS 105.49915130783228 85.0642_249.8;88.9915_208.9;91.0545_590.3;125.0128_317.9;141.0519_181.6;167.0658_181.6 6 31 1144 1144_CNP0211641 0.0006729680894713002 0.4962796976975867 InChI=1S/C15H16O3/c1-10-4-3-6-15(2)12(10)8-13(16)18-14(15)11-5-7-17-9-11/h4-5,7-9,14H,3,6H2,1-2H3 1408.0;1492.0;1508.0;696.0;1156.0 2 91.0545:[C]=1[C][C][C]([C])[C][C]1;95.086:[C]=1[C][C][C]([C])[C][C]1;125.0128:[c]1[c]c([c]o1)[C]O[C]=O;135.1167:[C]=1[C][C]C([C])(C(=[C])C1[C])[C];167.0658:[c]1[c]c([c]o1)[C]([C]([C])[C])O[C]=O 244.109944372 CNP0123158 C15H16O3 91.0545:[C7H8-H]+;95.086:[C7H8+2H]+H+;125.0128:[C6H4O3]+H+;135.1167:[C10H13+H]+H+;167.0658:[C9H9O3+H]+H+ UHFFFAOYSA PFXGEOGHUCCQPU 104.792385434863 91.0545_590.3;95.086_290.6;125.0128_317.9;135.1167_326.9;167.0658_181.6 5 31 1144 1144_CNP0123158 0.0006684336025098173 0.4950786752338295 InChI=1S/C15H16O3/c1-8(2)12-7-11-5-4-10-6-9(3)17-15(16)13(10)14(11)18-12/h4-5,7-9H,6H2,1-3H3 1355.0;696.0;1772.0;2184.0;2032.0;2132.0;2415.0;2296.0 2 85.0642:[C]([C])([C])c([c])o;87.044:[C]([C])([C])O[C]=O;88.9915:[c]([c])c1[c][c]o[c]1;91.0545:[c][c]c([C][C][C])[c];95.086:[c][c]c([C][C][C])[c];125.0128:[C]([C])([C])OC([c][c]o)=O;141.0519:[C]([C])([C])[c]o[c][c]C(=O)[O];167.0658:[C]([C])([C])[c]o[c][c]C(=O)O[C][C] 244.109944372 CNP0430416 C15H16O3 85.0642:[C5H8O]+H+;87.044:[C4H6O2]+H+;88.9915:[C6H3O-2H]+;91.0545:[C7H8-H]+;95.086:[C7H8+2H]+H+;125.0128:[C6H6O3-H]+;141.0519:[C7H7O3+H]+H+;167.0658:[C9H11O3]+ UHFFFAOYSA JOSGRHHARYPBHV 104.53878245750596 85.0642_249.8;87.044_363.3;88.9915_208.9;91.0545_590.3;95.086_290.6;125.0128_317.9;141.0519_181.6;167.0658_181.6 8 31 1144 1144_CNP0430416 0.0006837563656036175 0.4938555435733313 InChI=1S/C15H16O3/c1-6-8-4-9(8)15(3)5-10(16)11-7(2)14(17)18-13(11)12(6)15/h8-9,12-13H,1,4-5H2,2-3H3 1044.0;1492.0;1492.0;696.0;1504.0 2 91.0545:C1(=[C])[C]2[C][C]2[C][C]1;95.086:[C](=[C])[C][C]([C])[C][C];125.0128:C1([C])=C([C]=O)[C]OC1=O;135.1167:C1(=[C])[C][C]([C])C([C])([C])[C]1[C];167.0658:C1([C])=C(C([C][C][C])=O)[C]OC1=O 244.109944372 CNP0078620 C15H16O3 91.0545:[C7H7]+;95.086:[C7H9+H]+H+;125.0128:[C6H4O3]+H+;135.1167:[C10H13+H]+H+;167.0658:[C9H9O3+H]+H+ UHFFFAOYSA WQYDDKKOUFICFB 104.28051099284768 91.0545_590.3;95.086_290.6;125.0128_317.9;135.1167_326.9;167.0658_181.6 5 31 1144 1144_CNP0078620 0.0006834894048343554 0.4920031259787703 InChI=1S/C15H16O3/c1-8-3-5-12-9(2)15(17)18-14(12)13-10(7-16)4-6-11(8)13/h4,7,11-14H,1-3,5-6H2 1604.0;1592.0;1044.0;1308.0;1392.0;1604.0 2 85.0642:[C](=[C])[C]([C])[C][O];91.0545:[C]1[C]=[C][C][C]1[C]=[C];95.086:[C][C]C(=[C])[C][C][C];125.0128:C(=[C])([C]=O)[C][C]O[C]=O;135.1167:[C]1[C]C(=[C])[C][C][C][C]1[C]=[C];167.0658:[C]1[C]=C([C]=O)[C]([C]1)[C]([C])O[C]=O 244.109944372 CNP0165661 C15H16O3 85.0642:[C5H6O+2H]+H+;91.0545:[C7H7]+;95.086:[C7H10]+H+;125.0128:[C6H4O3]+H+;135.1167:[C10H12+2H]+H+;167.0658:[C9H8O3+2H]+H+ UHFFFAOYSA BCKGVLDSIHXXML 103.88936209141944 85.0642_249.8;91.0545_590.3;95.086_290.6;125.0128_317.9;135.1167_326.9;167.0658_181.6 6 31 1144 1144_CNP0165661 0.0007002796481805191 0.4895522244760344 InChI=1S/C15H16O3/c1-8(2)10-5-4-9(3)11-7-14(16)13(15(17)18)6-12(10)11/h4-8,16H,1-3H3,(H,17,18) 1672.0;1672.0;2448.0;1672.0;1836.0;1936.0;2648.0 2 88.9915:[c]1[c]c([c][c][c]1)[O];91.0545:[c]1[c]c([C])[c][c][c]1;95.086:[c]([c][c][C])[c][C][C];125.0128:[c][c]c(c([c])[O])C(=O)[O];135.1167:[c]([c][c][C])c([C]([C])[C])[c][c];141.0519:[c]([C])[c][c]c([c]C(=O)[O])[O];167.0658:[C]([C])([C])[c][c][c]c([c][O])C(=O)[O] 244.109944372 CNP0253074 C15H16O3 88.9915:[C6H2O-H]+;91.0545:[C7H5+H]+H+;95.086:[C7H9+H]+H+;125.0128:[C6H4O3]+H+;135.1167:[C10H13+H]+H+;141.0519:[C7H6O3+2H]+H+;167.0658:[C9H10O3]+H+ UHFFFAOYSA YJOUZCLVEDBCAO 103.3718397826707 88.9915_208.9;91.0545_590.3;95.086_290.6;125.0128_317.9;135.1167_326.9;141.0519_181.6;167.0658_181.6 7 31 1144 1144_CNP0253074 0.000704181927332993 0.4778547959566568 InChI=1S/C15H16O3/c1-9(2)7-8-12-13(16)10-5-3-4-6-11(10)14(17)15(12)18/h3-7,12,15,18H,8H2,1-2H3 1144.0;2120.0;796.0;1256.0;1156.0;1408.0 2 87.044:[C]([C])([C]=O)[C][O];88.9915:[c]([c])c([c][c])[C]=O;91.0545:[C]([C]=C([C])[C])[C][C];95.086:[C]([C]=C([C])[C])[C][C];125.0128:[C]([C])[C]([C]=O)[C]([C]=O)[O];167.0658:[C]([C]=C([C])[C])[C]([C]=O)[C]([C]=O)[O] 244.109944372 CNP0311281 C15H16O3 87.044:[C4H5O2+H]+H+;88.9915:[C6H3O-2H]+;91.0545:[C7H9-2H]+;95.086:[C7H9+H]+H+;125.0128:[C6H6O3-H]+;167.0658:[C9H12O3-H]+ UHFFFAOYSA SIUGQQMOYSVTAT 100.9018587544596 87.044_363.3;88.9915_208.9;91.0545_590.3;95.086_290.6;125.0128_317.9;167.0658_181.6 6 31 1144 1144_CNP0311281 0.0006689959410507827 0.4766993662146766 InChI=1S/C15H16O3/c1-5-15(2,3)12-8-10-6-7-11(17-4)9-13(10)18-14(12)16/h5-9H,1H2,2-4H3 1520.0;2396.0;1168.0;1915.0;696.0;1532.0;2184.0;2384.0 2 85.0642:c([c][C]([C])[C])=O;87.044:[c]([c][c]o)O[C];88.9915:[c]1[c][c]c([c][c]1)o;91.0545:[C](=[C])C([C])([C])[c][c];95.086:[C](=[C])C([C])([C])[c][c];101.0033:[c]1[c]c([c])c([c][c]1)o;125.0128:c([c])([c][c]oc=O)O[C];135.1167:[C](=[C])C([C])([C])[c][c][c][c][c] 244.109944372 CNP0151467 C15H16O3 85.0642:[C5H6O+2H]+H+;87.044:[C4H4O2+2H]+H+;88.9915:[C6H2O-H]+;91.0545:[C7H9-2H]+;95.086:[C7H10]+H+;101.0033:[C7H3O-2H]+;125.0128:[C6H5O3]+;135.1167:[C10H12+2H]+H+ UHFFFAOYSA BTXKAWICQLJRID 100.65788294923075 85.0642_249.8;87.044_363.3;88.9915_208.9;91.0545_590.3;95.086_290.6;101.0033_204.3;125.0128_317.9;135.1167_326.9 8 31 1144 1144_CNP0151467 0.0006684310544711984 0.4731868772464677 InChI=1S/C15H16O3/c1-10(2)8-9-12-14(17-3)11-6-4-5-7-13(11)18-15(12)16/h4-8H,9H2,1-3H3 1508.0;808.0;1156.0;1256.0;1532.0;1420.0 2 85.0642:[C]([C])[c][c]O[C];91.0545:[C]([C]=C([C])[C])[c][c];95.086:[C]([C]=C([C])[C])[c][c];101.0033:[c]1[c][c]c(c([c]1)o)[c];125.0128:[C]([C])c([c]O[C])c(=O)o;167.0658:[C]([C]=C([C])[C])c([c]O[C])c(=O)o 244.109944372 CNP0315904 C15H16O3 85.0642:[C5H6O+2H]+H+;91.0545:[C7H8-H]+;95.086:[C7H8+2H]+H+;101.0033:[C7H3O-2H]+;125.0128:[C6H6O3-H]+;167.0658:[C9H12O3-H]+ UHFFFAOYSA OZPSELDHIUVUJA 99.91620018545882 85.0642_249.8;91.0545_590.3;95.086_290.6;101.0033_204.3;125.0128_317.9;167.0658_181.6 6 31 1144 1144_CNP0315904 0.0006629117992416953 0.4724305343133486 InChI=1S/C15H16O3/c1-7-4-12(16)14-8(2)5-13-11(6-10(7)14)9(3)15(17)18-13/h4,6,9,11,13H,5H2,1-3H3 1404.0;1592.0;1408.0;1656.0;1392.0;1668.0;1604.0 2 85.0642:[C]([C])[C][C]([C])[O];87.044:[C]([C])([C])O[C]=O;88.9915:[C]1=[C]C([C]C1=[C])=O;91.0545:C([C])(=[C])[C][C]=[C][C];95.086:[C]([C])[C][C][C][C][C];135.1167:C=1([C])[C][C][C]([C]=[C][C]1)[C][C];167.0658:C([C])([C][C]OC([C][C])=O)=[C][C]=O 244.109944372 CNP0210858 C15H16O3 85.0642:[C5H8O]+H+;87.044:[C4H4O2+2H]+H+;88.9915:[C6H2O-H]+;91.0545:[C7H7]+;95.086:[C7H11]+;135.1167:[C10H12+2H]+H+;167.0658:[C9H10O3]+H+ UHFFFAOYSA FRBORWNVTCITAQ 99.75649391390256 85.0642_249.8;87.044_363.3;88.9915_208.9;91.0545_590.3;95.086_290.6;135.1167_326.9;167.0658_181.6 7 31 1144 1144_CNP0210858 0.0006735890591289614 0.4720855710391638 InChI=1S/C15H16O3/c1-2-4-9-7-12-10-5-3-6-11(10)15(17)18-14(12)8-13(9)16/h7-8,16H,2-6H2,1H3 1224.0;1256.0;1684.0;1920.0;1784.0;2184.0;2184.0 2 85.0642:[C]([C])[C][c][c][O];88.9915:[c]1[c][c][c][c]c1[O];91.0545:[C]([C])[C]c([c])[c][c];95.086:[C]([C])[C]c([c])[c][c];125.0128:[c]([C])c(=O)o[c][c][c][O];135.1167:[C]([C])[C][c][c][c][c][C][C][C];167.0658:[C]([C])[C]c([c])c([c][c]oc=O)[O] 244.109944372 CNP0294295 C15H16O3 85.0642:[C5H8O]+H+;88.9915:[C6H3O-2H]+;91.0545:[C7H8-H]+;95.086:[C7H8+2H]+H+;125.0128:[C6H4O3]+H+;135.1167:[C10H14]+H+;167.0658:[C9H10O3]+H+ UHFFFAOYSA GHJWXFGKLYOTDZ 99.6836528838202 85.0642_249.8;88.9915_208.9;91.0545_590.3;95.086_290.6;125.0128_317.9;135.1167_326.9;167.0658_181.6 7 31 1144 1144_CNP0294295 0.0006838693192825809 0.4629634128769277 InChI=1S/C15H16O3/c1-9(2)7-8-15-13(17)11-6-4-3-5-10(11)12(16)14(15)18-15/h3-7,12,14,16H,8H2,1-2H3 1144.0;2120.0;796.0;1639.0;1416.0;1408.0 2 87.044:[C]1([C][O])[C]([C])O1;88.9915:[c]([c])c([c][c])[C]=O;91.0545:[c]1[c][c][c]c([c]1)[C];95.086:[C]([C]=C([C])[C])[C][C];125.0128:[C]([C])C1([C]=O)[C]([C][O])O1;167.0658:[C]([C]=C([C])[C])C1([C]=O)[C]([C][O])O1 244.109944372 CNP0108472 C15H16O3 87.044:[C4H5O2+H]+H+;88.9915:[C6H3O-2H]+;91.0545:[C7H4+2H]+H+;95.086:[C7H10]+H+;125.0128:[C6H6O3-H]+;167.0658:[C9H12O3-H]+ UHFFFAOYSA XOJSFUHFZHGNKT 97.75745538154533 87.044_363.3;88.9915_208.9;91.0545_590.3;95.086_290.6;125.0128_317.9;167.0658_181.6 6 31 1144 1144_CNP0108472 0.0006611072677410541 0.4622856579880728 InChI=1S/C15H16O3/c1-7-4-5-10(16)13-11(7)9(3)12-8(2)6-18-15(12)14(13)17/h6-7,17H,4-5H2,1-3H3 696.0;1784.0;2184.0;2067.0;2167.0;2184.0;2184.0 2 85.0642:[C]([C][C][C])[C]=O;88.9915:c1([C])[c]oc([c]1)[c];91.0545:[C]1[C][C]([C])[c][c][C]1;95.086:[C]1[C][C]([C])[c][c][C]1;125.0128:C([C])([c]c([c]o[c])[O])=O;135.1167:[C][C][C]([C])[c]c([C])[c][c][C];167.0658:[C]([C][C][C])C([c]c([c]o[c])[O])=O 244.109944372 CNP0105055 C15H16O3 85.0642:[C5H8O]+H+;88.9915:[C6H3O-2H]+;91.0545:[C7H8-H]+;95.086:[C7H8+2H]+H+;125.0128:[C6H4O3]+H+;135.1167:[C10H14]+H+;167.0658:[C9H10O3]+H+ UHFFFAOYSA NDJUBPMEWUVPGM 97.61434343908071 85.0642_249.8;88.9915_208.9;91.0545_590.3;95.086_290.6;125.0128_317.9;135.1167_326.9;167.0658_181.6 7 31 1144 1144_CNP0105055 0.0006782900858788851 0.4559196624617941 InChI=1S/C15H16O3/c1-9-13(16)8-7-11-10-5-3-2-4-6-12(10)15(17)18-14(9)11/h7-8,16H,2-6H2,1H3 1868.0;1868.0;1256.0;2184.0;1268.0;696.0;1920.0 2 85.0642:[C]([C])[C][c]c=O;87.044:[C]([C])[c]c(=O)o;88.9915:[c]1[c][c][c][c]c1[O];91.0545:[c]1[c][c][c]c([C])[c]1;95.086:[C]1[C][C][C][c][c][C]1;125.0128:c([C])(c([c])[O])[c]oc=O;167.0658:[C]([C])[C][c]c(=O)o[c]c([C])[c][O] 244.109944372 CNP0232985 C15H16O3 85.0642:[C5H6O+2H]+H+;87.044:[C4H4O2+2H]+H+;88.9915:[C6H3O-2H]+;91.0545:[C7H4+2H]+H+;95.086:[C7H10]+H+;125.0128:[C6H5O3]+;167.0658:[C9H10O3]+H+ UHFFFAOYSA SWBDIHXOLXVPJG 96.27012593439264 85.0642_249.8;87.044_363.3;88.9915_208.9;91.0545_590.3;95.086_290.6;125.0128_317.9;167.0658_181.6 7 31 1144 1144_CNP0232985 0.0006684844576755177 0.4549675951054615 InChI=1S/C15H16O3/c1-10(2)3-4-11-5-7-14(16)13-9-18-15(17)8-6-12(11)13/h3,5-8,16H,4,9H2,1-2H3 2396.0;1244.0;1672.0;1224.0;1572.0;2384.0;2384.0 2 87.044:[c]([C][O])c([c])[O];88.9915:[c]1[c][c][c][c]c1[O];91.0545:[C]([C]=[C][C])[c][c][c];95.086:[C]([C]=C([C])[C])[c][c];125.0128:[C](=[C])C(=O)O[C][c][c][O];135.1167:[C]([C]=C([C])[C])c([c][c])[c][C];141.0519:[C](=[C])C(=O)O[C][c]c([c])[O] 244.109944372 CNP0116152 C15H16O3 87.044:[C4H4O2+2H]+H+;88.9915:[C6H3O-2H]+;91.0545:[C7H8-H]+;95.086:[C7H10]+H+;125.0128:[C6H5O3]+;135.1167:[C10H12+2H]+H+;141.0519:[C7H6O3+2H]+H+ UHFFFAOYSA IYXDBCJKVRFOBV 96.06909129641 87.044_363.3;88.9915_208.9;91.0545_590.3;95.086_290.6;125.0128_317.9;135.1167_326.9;141.0519_181.6 7 31 1144 1144_CNP0116152 0.0006593086827562101 0.4528280878826368 InChI=1S/C15H16O3/c1-15(2)8-7-11-12(16)9-5-3-4-6-10(9)13(17)14(11)18-15/h3-6,11,14H,7-8H2,1-2H3 808.0;2120.0;796.0;1639.0;1516.0;1504.0 2 85.0642:[C]([C])C([C])([C])[O];88.9915:[c]([c])c([c][c])[C]=O;91.0545:[c]1[c][c][c]c([c]1)[C];95.086:[C]([C][C][C])[C]([C])[C];125.0128:[C][C][C]([C]=O)[C]([C]=O)[O];167.0658:[C]1[C][C]([C]=O)[C]([C]=O)OC1([C])[C] 244.109944372 CNP0139736 C15H16O3 85.0642:[C5H10O-H]+;88.9915:[C6H3O-2H]+;91.0545:[C7H4+2H]+H+;95.086:[C7H12-H]+;125.0128:[C6H6O3-H]+;167.0658:[C9H12O3-H]+ UHFFFAOYSA QVKVZFPTZFLMOU 95.6173217265987 85.0642_249.8;88.9915_208.9;91.0545_590.3;95.086_290.6;125.0128_317.9;167.0658_181.6 6 31 1144 1144_CNP0139736 0.0006538820526461253 0.4453770431728229 InChI=1S/C15H16O3/c1-8(2)11-6-12-9(3)4-5-10(7-16)13(12)15(18)14(11)17/h4-8,17-18H,1-3H3 1224.0;1672.0;2448.0;2648.0;1772.0;2448.0;2548.0 2 85.0642:[C]([C])([C])[c][c][O];91.0545:[c]1[c]c([C])[c][c][c]1;95.086:[C]([C])([C])[c][c][c][c];101.0033:[c]1[c][c][c][c]c1[C]=O;125.0128:c([c])([C]=O)[c]c([c][O])[O];135.1167:[c][c]c([C])[c][c][c][C]([C])[C];167.0658:[C]([C])([C])[c]c(c([c][c][C]=O)[O])[O] 244.109944372 CNP0138341 C15H16O3 85.0642:[C5H8O]+H+;91.0545:[C7H5+H]+H+;95.086:[C7H8+2H]+H+;101.0033:[C7H3O-2H]+;125.0128:[C6H4O3]+H+;135.1167:[C10H13+H]+H+;167.0658:[C9H10O3]+H+ UHFFFAOYSA UBISCFIISWFGTJ 94.04398968673154 85.0642_249.8;91.0545_590.3;95.086_290.6;101.0033_204.3;125.0128_317.9;135.1167_326.9;167.0658_181.6 7 31 1144 1144_CNP0138341 0.0006631587007628389 0.4280250572851366 InChI=1S/C15H16O3/c1-8-4-6-11-10(3)14(16)18-13(11)15(17)9(2)5-7-12(8)15/h5,7,11,13,17H,2-4,6H2,1H3 1492.0;1392.0;1144.0;1392.0;1492.0 2 91.0545:[C](=[C][C]=[C])[C]=[C][C];95.086:[C][C]C([C])=[C][C]=[C];125.0128:C1(=[C])[C][C]([C][O])OC1=O;141.0519:C1(=[C])[C]([C])[C]([C][O])OC1=O;167.0658:[C](=[C])[C]([C]1[C]([C])C(=[C])C(=O)O1)[O] 244.109944372 CNP0158688 C15H16O3 91.0545:[C7H7]+;95.086:[C7H9+H]+H+;125.0128:[C6H5O3]+;141.0519:[C7H7O3+H]+H+;167.0658:[C9H9O3+H]+H+ UHFFFAOYSA FRVKBFCCNPHLBB 90.38001551724864 91.0545_590.3;95.086_290.6;125.0128_317.9;141.0519_181.6;167.0658_181.6 5 31 1144 1144_CNP0158688 0.0006529102122623351 0.4279233025992666 InChI=1S/C15H16O3/c1-9-6-14(16)17-13-8-12-10(7-11(9)13)4-5-15(2,3)18-12/h6-8H,4-5H2,1-3H3 808.0;1920.0;1920.0;1944.0;2196.0;2020.0 2 85.0642:[C]([C])C([C])([C])[O];91.0545:c([C])([c])[c][c][c][C];95.086:[C]([C][c][c])[C]([C])[C];135.1167:[C]([C][c][c][c][c][C])[C]([C])[C];141.0519:[c]([c][c]oc=O)O[C]([C])[C];167.0658:[C]([C])C([C])([C])O[c][c][c]oc=O 244.109944372 CNP0385409 C15H16O3 85.0642:[C5H10O-H]+;91.0545:[C7H7]+;95.086:[C7H10]+H+;135.1167:[C10H14]+H+;141.0519:[C7H7O3+H]+H+;167.0658:[C9H11O3]+ UHFFFAOYSA UYWBIHHNIMDFDF 90.35852941513534 85.0642_249.8;91.0545_590.3;95.086_290.6;135.1167_326.9;141.0519_181.6;167.0658_181.6 6 31 1144 1144_CNP0385409 0.0006481553449840935 0.4222749243358454 InChI=1S/C15H16O3/c1-9-4-3-5-11-7-13(18-15(11)16)14-10(2)8-17-12(14)6-9/h3-5,8-9,13H,6-7H2,1-2H3 2284.0;1756.0;1756.0;2051.0;2382.0;2151.0 2 85.0642:[C]([C])[C][c]o[c];95.086:[C](=[C][C]=[C][C])[C][C];125.0128:c([C])([c]o)[c][C]O[C]=O;135.1167:[C](=[C])[C]([C])[C][c][c]c([C])[c];141.0519:c([C])([c]o)[c][C]([C])O[C]=O;167.0658:c1([C])[c]oc([C])c1[C]([C])O[C]=O 244.109944372 CNP0261307 C15H16O3 85.0642:[C5H7O+H]+H+;95.086:[C7H9+H]+H+;125.0128:[C6H5O3]+;135.1167:[C10H12+2H]+H+;141.0519:[C7H7O3+H]+H+;167.0658:[C9H9O3+H]+H+ UHFFFAOYSA ZJTDAKVMLPHOPD 89.16584102830751 85.0642_249.8;95.086_290.6;125.0128_317.9;135.1167_326.9;141.0519_181.6;167.0658_181.6 6 31 1144 1144_CNP0261307 0.0006340753235769687 0.4212410936897912 InChI=1S/C15H16O3/c1-8-9-4-5-18-14(17)12(9)13(16)11-7-15(2,3)6-10(8)11/h4-5,16H,6-7H2,1-3H3 1932.0;1932.0;1224.0;1324.0;1784.0 2 91.0545:[c][c][c]c([C])[c][C];95.086:[c]1[C]C([C])([C])[C][c]1;125.0128:[c]1[c][c]c([c][O])c(=O)o1;135.1167:[c]([C])c1[C]C([C])([C])[C]c1[c];167.0658:[c]([C]C([C])([C])[C])c([c]c(=O)o)[O] 244.109944372 CNP0277054 C15H16O3 91.0545:[C7H7]+;95.086:[C7H10]+H+;125.0128:[C6H3O3+H]+H+;135.1167:[C10H12+2H]+H+;167.0658:[C9H11O3]+ UHFFFAOYSA PKEYQFBXSBAZRB 88.94754158942598 91.0545_590.3;95.086_290.6;125.0128_317.9;135.1167_326.9;167.0658_181.6 5 31 1144 1144_CNP0277054 0.000659646674568491 0.4162448344597375 InChI=1S/C10H16N2O5/c1-5-2-3-17-9(5)12-8(14)7(13)4-6(11)10(15)16/h2,6-7,9,13H,3-4,11H2,1H3,(H,12,14)(H,15,16) 796.0;405.0;1156.0;696.0 2 85.0642:[C]1[C]=C([C])[C]O1;101.0033:C([C][O])(=N[C][O])[O];141.0519:[C]1[C]=[C][C](N=C([C][O])[O])O1;143.0688:[C]1[C]=[C][C](N=C([C][O])[O])O1 244.105921612 CNP0122278 C10H16N2O5 85.0642:[C5H7O+H]+H+;101.0033:[C3H4NO3-H]+;141.0519:[C6H7NO3]+;143.0688:[C6H7NO3+H]+H+ UHFFFAOYSA UBUUPWLVDKDQNO 87.89255198296553 85.0642_249.8;101.0033_204.3;141.0519_181.6;143.0688_358.7 4 31 1144 1144_CNP0122278 0.0006112655073885044 0.4121035127133984 InChI=1S/C15H16O3/c1-10(2)14-9-12-8-11(4-6-13(12)18-14)5-7-15(16)17-3/h4-8,14H,1,9H2,2-3H3 708.0;448.0;1256.0;1156.0;2132.0;2144.0 2 85.0642:C(=[C])([C])[C]([C])[O];87.044:[C](=[C])C(=O)O[C];88.9915:[c]1[c][c][c][c]c1[O];91.0545:[c]1[c][c][c]c([C])[c]1;95.086:C(=[C])([C])[C][C][c][c];167.0658:[C](=[C][c][c]c([C])[c][O])C(=O)O[C] 244.109944372 CNP0312028 C15H16O3 85.0642:[C5H8O]+H+;87.044:[C4H5O2+H]+H+;88.9915:[C6H3O-2H]+;91.0545:[C7H5+H]+H+;95.086:[C7H8+2H]+H+;167.0658:[C9H8O3+2H]+H+ UHFFFAOYSA KBPRJGIRBGYADS 87.01808746897167 85.0642_249.8;87.044_363.3;88.9915_208.9;91.0545_590.3;95.086_290.6;167.0658_181.6 6 31 1144 1144_CNP0312028 0.0006299620764077828 0.4025778077099518 InChI=1S/C15H16O3/c1-7-4-5-10-8(2)15(17)18-14(10)13-9(3)12(16)6-11(7)13/h10-11,13-14H,1-6H2 1604.0;1592.0;1392.0;1392.0;1604.0 2 85.0642:[C](=[C])[C]([C])[C][O];95.086:[C]([C]C(=[C])[C][C])[C];125.0128:C(=[C])([C]=O)[C][C]O[C]=O;135.1167:[C]1[C]C(=[C])[C][C][C][C]1[C]=[C];167.0658:C1(=[C])[C][C]([C][C][C][C]=O)OC1=O 244.109944372 CNP0280472 C15H16O3 85.0642:[C5H6O+2H]+H+;95.086:[C7H10]+H+;125.0128:[C6H4O3]+H+;135.1167:[C10H12+2H]+H+;167.0658:[C9H8O3+2H]+H+ UHFFFAOYSA KNQLJJDOGQIMMT 85.00667867088649 85.0642_249.8;95.086_290.6;125.0128_317.9;135.1167_326.9;167.0658_181.6 5 31 1144 1144_CNP0280472 0.0006318848235362399 0.3990407594786984 InChI=1S/C15H16O3/c1-9-4-3-5-11-7-13(18-15(11)16)14-10(2)8-17-12(14)6-9/h4,7-8,13H,3,5-6H2,1-2H3 1604.0;2132.0;1856.0;1756.0;2051.0;2382.0 2 85.0642:[C]([C])[C]=[C][C][O];87.044:[C]([C])[C]C(=O)[O];95.086:[C]([C][C][C]=[C])=[C][C];125.0128:c([C])([c]o)[c][C]O[C]=O;135.1167:[C]([C])=C([C])[C][c][c]c([C])[c];167.0658:c1([C])[c]oc([C])c1[C]([C])O[C]=O 244.109944372 CNP0185184 C15H16O3 85.0642:[C5H6O+2H]+H+;87.044:[C4H4O2+2H]+H+;95.086:[C7H9+H]+H+;125.0128:[C6H5O3]+;135.1167:[C10H12+2H]+H+;167.0658:[C9H8O3+2H]+H+ UHFFFAOYSA LWCKQMHMTSRRAA 84.25981007386184 85.0642_249.8;87.044_363.3;95.086_290.6;125.0128_317.9;135.1167_326.9;167.0658_181.6 6 31 1144 1144_CNP0185184 0.0006213932410552124 0.3795922110176427 InChI=1S/C15H16O3/c1-9-6-14(18-8-9)15(17)11(3)12-5-4-10(2)13(16)7-12/h4-8,11,16H,1-3H3 1772.0;1903.0;808.0;2648.0;1672.0;2779.0 2 85.0642:[C]([C])[c][c][c][O];87.044:[C]([C])C([c]o)=O;91.0545:[c]1[c]c([C])[c][c][c]1;95.086:[c]([c][c][C])[c][C][C];141.0519:[C]([C])([c][c][c][O])C([c]o)=O;167.0658:[C]([C])([c][c][c][O])C(c([c])o[c])=O 244.109944372 CNP0248851 C15H16O3 85.0642:[C5H6O+2H]+H+;87.044:[C4H4O2+2H]+H+;91.0545:[C7H5+H]+H+;95.086:[C7H9+H]+H+;141.0519:[C7H6O3+2H]+H+;167.0658:[C9H8O3+2H]+H+ UHFFFAOYSA YKGRPAXRFUOTAY 80.15313435060574 85.0642_249.8;87.044_363.3;91.0545_590.3;95.086_290.6;141.0519_181.6;167.0658_181.6 6 31 1144 1144_CNP0248851 0.0006105353457314151 0.3731440594671392 InChI=1S/C15H16O3/c1-7-4-12(16)14-8(2)5-13-11(6-10(7)14)9(3)15(17)18-13/h4,10,13H,5-6H2,1-3H3 1604.0;1492.0;1756.0;1592.0;1604.0 2 85.0642:[C]([C])=[C][C]([C])[O];91.0545:C([C])(=[C])[C][C]=[C][C];95.086:C([C])(=[C])[C][C]=[C][C];135.1167:C=1([C])[C][C]C([C][C][C]1)=[C][C];167.0658:C([C])([C][C]OC([C][C])=O)=[C][C]=O 244.109944372 CNP0257928 C15H16O3 85.0642:[C5H6O+2H]+H+;91.0545:[C7H8-H]+;95.086:[C7H8+2H]+H+;135.1167:[C10H12+2H]+H+;167.0658:[C9H9O3+H]+H+ UHFFFAOYSA CTXCWPVELDJQRF 78.79156911681186 85.0642_249.8;91.0545_590.3;95.086_290.6;135.1167_326.9;167.0658_181.6 5 31 1144 1144_CNP0257928 0.0006387084995469661 0.373031077748605 InChI=1S/C15H16O3/c1-8-7-18-14-11(8)6-15(3)9(2)4-10(16)5-12(15)13(14)17/h5,7,9H,4,6H2,1-3H3 1060.0;2151.0;1392.0;2151.0;2051.0 2 85.0642:[C]([C])[C]C([C])=O;95.086:[C]([C])C([C])([C])[C]=[C];125.0128:C([C])([C]=[C]C([c]o)=O)=O;135.1167:c([C])([c])[c][C][C]([C])[C]([C])[C];153.1262:c([C])([c]o)[c][C][C]([C])[C]([C])[C] 244.109944372 CNP0425899 C15H16O3 85.0642:[C5H7O+H]+H+;95.086:[C7H10]+H+;125.0128:[C6H3O3+H]+H+;135.1167:[C10H15]+;153.1262:[C10H15O+H]+H+ UHFFFAOYSA RQQZTSDDGPRUER 78.76771236052974 85.0642_249.8;95.086_290.6;125.0128_317.9;135.1167_326.9;153.1262_263.4 5 31 1144 1144_CNP0425899 0.0006118525083147372 0.3678404493432152 InChI=1S/C15H16O3/c1-9-8-17-5-4-15(3)7-13-11(6-12(9)15)10(2)14(16)18-13/h4-5,7-8,12H,6H2,1-3H3 1768.0;1868.0;1416.0;1756.0;1780.0 2 85.0642:C([C])(=[C][O])[C][C];91.0545:C([C])(=[C])[C][C]([C])[C];95.086:[C]([C])[C][C][C]=[C][C];135.1167:[C]=[C]C([C])([C])[C]([C])C([C])=[C];167.0658:C([C])(=[C][O])[C][C][C]=C([C])C(=O)[O] 244.109944372 CNP0166108 C15H16O3 85.0642:[C5H7O+H]+H+;91.0545:[C7H9-2H]+;95.086:[C7H9+H]+H+;135.1167:[C10H13+H]+H+;167.0658:[C9H10O3]+H+ UHFFFAOYSA ASHFJTARVFWHHX 77.6716805562261 85.0642_249.8;91.0545_590.3;95.086_290.6;135.1167_326.9;167.0658_181.6 5 31 1144 1144_CNP0166108 0.0006122605219313792 0.3674400682389854 InChI=1S/C15H16O3/c1-6-8-4-9(8)15(3)5-10-11(13(16)12(6)15)7(2)14(17)18-10/h5,8-9,12-13,16H,1,4H2,2-3H3 1044.0;1492.0;1492.0;960.0 2 91.0545:C1(=[C])[C]2[C][C]2[C][C]1;95.086:[C](=[C])[C][C]([C])[C][C];125.0128:C1([C])=C([C]OC1=O)[C][O];167.0658:C1([C])=C(C(=[C][C][C])OC1=O)[C][O] 244.109944372 CNP0240973 C15H16O3 91.0545:[C7H7]+;95.086:[C7H9+H]+H+;125.0128:[C6H5O3]+;167.0658:[C9H9O3+H]+H+ UHFFFAOYSA BMSHIMSHONQYAQ 77.58713772445213 91.0545_590.3;95.086_290.6;125.0128_317.9;167.0658_181.6 4 31 1144 1144_CNP0240973 0.0006159068143493181 0.3660288314200345 InChI=1S/C15H16O3/c1-8-10-4-6-15(3)7-5-11(16)9(2)12(15)13(10)18-14(8)17/h5,7,10,13H,1,4,6H2,2-3H3 1604.0;1492.0;1392.0;1392.0;1639.0 2 85.0642:[C](=[C])[C]([C])[C][O];91.0545:[C](=[C])[C]([C])[C]=[C][C];95.086:[C]([C][C])[C]([C])[C]=[C];125.0128:C([C])([C]=O)=[C][C]O[C]=O;135.1167:[C]([C])C1([C])[C]=[C][C]C([C])=[C]1 244.109944372 CNP0112482 C15H16O3 85.0642:[C5H6O+2H]+H+;91.0545:[C7H8-H]+;95.086:[C7H10]+H+;125.0128:[C6H4O3]+H+;135.1167:[C10H12+2H]+H+ UHFFFAOYSA SOEFILJAGJAINE 77.28914674606338 85.0642_249.8;91.0545_590.3;95.086_290.6;125.0128_317.9;135.1167_326.9 5 31 1144 1144_CNP0112482 0.0006338628972138647 0.3660288314200345 InChI=1S/C15H16O3/c1-8-10-4-6-15(3)7-5-11(16)9(2)12(15)13(10)18-14(8)17/h5,7,10,12-13H,1-2,4,6H2,3H3 1604.0;1492.0;1392.0;1392.0;1639.0 2 85.0642:[C](=[C])[C]([C])[C][O];91.0545:[C](=[C])[C]([C])[C][C]=[C];95.086:[C]([C][C])[C]([C])[C]=[C];125.0128:C(=[C])([C]=O)[C][C]O[C]=O;135.1167:[C]([C])C1([C])[C]=[C][C]C(=[C])[C]1 244.109944372 CNP0333138 C15H16O3 85.0642:[C5H6O+2H]+H+;91.0545:[C7H8-H]+;95.086:[C7H10]+H+;125.0128:[C6H4O3]+H+;135.1167:[C10H12+2H]+H+ UHFFFAOYSA GYBDKJQMRUKMGE 77.28914674606338 85.0642_249.8;91.0545_590.3;95.086_290.6;125.0128_317.9;135.1167_326.9 5 31 1144 1144_CNP0333138 0.0006364372650201981 0.3656517509655974 InChI=1S/C15H16O3/c1-8(2)10-6-4-9-5-7-11(17-3)13-12(9)14(10)18-15(13)16/h5,7,10,14H,1,4,6H2,2-3H3 1504.0;1920.0;1668.0;1920.0;2032.0 2 85.0642:C(=[C])([C])[C][C][O];95.086:[C]([C])[C](C(=[C])[C])[C];125.0128:c([c])([c]C(=O)O[C])O[C];135.1167:[C]([C][c][c][c])[C](C(=[C])[C])[C];167.0658:C(=[C])([C])[C][C]OC([c][c]O[C])=O 244.109944372 CNP0195592 C15H16O3 85.0642:[C5H7O+H]+H+;95.086:[C7H11]+;125.0128:[C6H5O3]+;135.1167:[C10H13+H]+H+;167.0658:[C9H10O3]+H+ UHFFFAOYSA ZWXLATVUKXJMGZ 77.20952398393015 85.0642_249.8;95.086_290.6;125.0128_317.9;135.1167_326.9;167.0658_181.6 5 31 1144 1144_CNP0195592 0.0006359087017002448 0.3647864711631612 InChI=1S/C15H16O3/c1-8-4-5-11(10(3)15(17)18)7-12-9(2)6-13(16)14(8)12/h6-7,11H,3-5H2,1-2H3,(H,17,18) 1639.0;1508.0;1408.0;1492.0;1408.0;1508.0 2 85.0642:C(=[C])([C][C])[C][O];87.044:[C]([C])[C]C(=O)[O];88.9915:[C]1=[C]C([C]C1=[C])=O;91.0545:[C][C]C([C])=[C][C]=[C];95.086:[C]([C][C][C])[C][C]=[C];135.1167:[C]1[C]C([C])=[C]C(=[C][C]1)[C][C] 244.109944372 CNP0169280 C15H16O3 85.0642:[C5H6O+2H]+H+;87.044:[C4H4O2+2H]+H+;88.9915:[C6H2O-H]+;91.0545:[C7H8-H]+;95.086:[C7H9+H]+H+;135.1167:[C10H12+2H]+H+ UHFFFAOYSA QHCNBTQIFAKETM 77.02681504986221 85.0642_249.8;87.044_363.3;88.9915_208.9;91.0545_590.3;95.086_290.6;135.1167_326.9 6 31 1144 1144_CNP0169280 0.0006002170154077882 0.3627018538513686 InChI=1S/C15H16O3/c1-9-5-4-6-10(2)14(17)15-13(12(16)7-9)11(3)8-18-15/h6,8H,1,4-5,7H2,2-3H3 1508.0;1244.0;2251.0;696.0;2415.0 2 85.0642:[C]([C])[C][C][C]=O;91.0545:[C]([C][C]=[C])C(=[C])[C];95.086:[C]([C][C]=[C][C])[C]=[C];125.0128:[C]([C])C(c([c][C]=O)o)=O;167.0658:[C]([C])=C([C])C(c([c]C([C])=O)o)=O 244.109944372 CNP0232663 C15H16O3 85.0642:[C5H6O+2H]+H+;91.0545:[C7H9-2H]+;95.086:[C7H10]+H+;125.0128:[C6H3O3+H]+H+;167.0658:[C9H8O3+2H]+H+ UHFFFAOYSA KELZYRMOEAISJM 76.58663580852907 85.0642_249.8;91.0545_590.3;95.086_290.6;125.0128_317.9;167.0658_181.6 5 31 1144 1144_CNP0232663 0.0006077939083978782 0.362374112867215 InChI=1S/C15H16O3/c1-8-3-5-12-10(7-16)4-6-11-9(2)15(17)18-14(11)13(8)12/h3,7,11,13-14H,2,4-6H2,1H3 1604.0;1060.0;1044.0;1639.0 2 85.0642:[C](=[C])[C]([C])[C][O];91.0545:[C]1[C]=C([C])[C]C1=[C];135.1167:[C]1[C]=C([C])[C]C1=C([C][C])[C];167.0658:[C]([C][C][C]=O)[C]1C(=[C])C(=O)O[C]1 244.109944372 CNP0158567 C15H16O3 85.0642:[C5H6O+2H]+H+;91.0545:[C7H7]+;135.1167:[C10H12+2H]+H+;167.0658:[C9H9O3+H]+H+ UHFFFAOYSA CDWIZINAAVFHAS 76.5174313665711 85.0642_249.8;91.0545_590.3;135.1167_326.9;167.0658_181.6 4 31 1144 1144_CNP0158567 0.0006365713547505986 0.3601920592630379 InChI=1S/C15H16O3/c1-8(2)14-13(16)11-5-4-10-6-9(3)17-7-12(10)15(11)18-14/h4-6,8,14H,7H2,1-3H3 708.0;1156.0;1504.0;2196.0;1932.0;1504.0 2 85.0642:[C]([C])([C])[C][C]=O;87.044:[C]([C])[C]([C]=O)[O];88.9915:[c]1[c][c][c]c([c]1)[O];91.0545:[c]([c][c][C]=[C][C])[c];101.0033:[c]1[c][c][c][c]c1[C]=O;167.0658:[C]([C])([C])[C]1C([c]c([c][C][O])O1)=O 244.109944372 CNP0219738 C15H16O3 85.0642:[C5H8O]+H+;87.044:[C4H5O2+H]+H+;88.9915:[C6H2O-H]+;91.0545:[C7H6]+H+;101.0033:[C7H2O-H]+;167.0658:[C9H10O3]+H+ UHFFFAOYSA SVFIJYQKYCVHPU 76.05667787738082 85.0642_249.8;87.044_363.3;88.9915_208.9;91.0545_590.3;101.0033_204.3;167.0658_181.6 6 31 1144 1144_CNP0219738 0.0006113895518852465 0.3599305668216169 InChI=1S/C10H16N2O5/c1-2-6(5-13)4-12-9(15)8(14)3-7(11)10(16)17/h2,4,7-8,13-14H,1,3,5,11H2,(H,12,15)(H,16,17) 696.0;405.0;896.0 2 85.0642:[C](=[C])C(=[C])[C][O];141.0519:[C](=[C]N=C([C]([C])[O])[O])[C][O];143.0688:[C](=[C]N=C([C]([C])[O])[O])[C][O] 244.105921612 CNP0415627 C10H16N2O5 85.0642:[C5H7O+H]+H+;141.0519:[C6H9NO3-2H]+;143.0688:[C6H9NO3]+ UHFFFAOYSA VYDAYIZJJUOQMT 76.00146220598259 85.0642_249.8;141.0519_181.6;143.0688_358.7 3 31 1144 1144_CNP0415627 0.0005807256826959738 0.3572905335102671 InChI=1S/C15H16O3/c1-7-5-13-14(9(3)15(17)18-13)11-6-12(16)8(2)4-10(7)11/h4,6-7,13,16H,5H2,1-3H3 1604.0;1856.0;1244.0;2120.0;1256.0;1404.0 2 85.0642:[C]([C])=[C][C]([C])[O];87.044:[C]([C])C(=O)O[C];88.9915:[c]1[c][c][c][c]c1[O];91.0545:c1([C])[c][c][c][c][c]1;95.086:[C]([C])[C][C][C]=[C][C];167.0658:C1([C])=C([c][c][c][O])[C]([C])OC1=O 244.109944372 CNP0314626 C15H16O3 85.0642:[C5H6O+2H]+H+;87.044:[C4H4O2+2H]+H+;88.9915:[C6H3O-2H]+;91.0545:[C7H4+2H]+H+;95.086:[C7H10]+H+;167.0658:[C9H8O3+2H]+H+ UHFFFAOYSA JNBSQRJGTJOEJS 75.4440036002662 85.0642_249.8;87.044_363.3;88.9915_208.9;91.0545_590.3;95.086_290.6;167.0658_181.6 6 31 1144 1144_CNP0314626 0.0006102013896113319 0.3559777194983078 InChI=1S/C15H16O3/c1-7(2)9-5-12(16)11-6-18-15-13(11)10(9)4-8(3)14(15)17/h4,6-7,9,17H,5H2,1-3H3 1144.0;2284.0;2184.0;2120.0;2184.0 2 85.0642:[C]([C])[C][C][C]=O;95.086:[C]([C])([C])[C]([C])[c][c];125.0128:c1([c]oc([c]1)[c][O])[C]=O;135.1167:[C]([C])([C])[C]([C])c([c][c][C])[c];153.1262:[C]([C])([C])[C]([C])[c][c]c([C])[c][O] 244.109944372 CNP0170056 C15H16O3 85.0642:[C5H7O+H]+H+;95.086:[C7H11]+;125.0128:[C6H2O3+2H]+H+;135.1167:[C10H14]+H+;153.1262:[C10H15O+H]+H+ UHFFFAOYSA YZLPKNSDAQJRQW 75.16679517811276 85.0642_249.8;95.086_290.6;125.0128_317.9;135.1167_326.9;153.1262_263.4 5 31 1144 1144_CNP0170056 0.0006161435349365316 0.3540684523905674 InChI=1S/C15H16O3/c1-7-4-5-10-9(3)15(17)18-14(10)13-8(2)6-11(16)12(7)13/h4-6,9-10,13-14H,1-3H3 1616.0;1756.0;1392.0;1920.0;1604.0 2 85.0642:[C]([C])([C][C])[C]=O;87.044:[C]([C])C(=O)O[C];95.086:[C](=[C][C][C])[C][C][C];135.1167:[C]1=[C]C([C])=[C][C][C][C]1[C][C];167.0658:C([C])(=[C][C]=O)[C][C]OC([C][C])=O 244.109944372 CNP0262498 C15H16O3 85.0642:[C5H6O+2H]+H+;87.044:[C4H5O2+H]+H+;95.086:[C7H10]+H+;135.1167:[C10H12+2H]+H+;167.0658:[C9H10O3]+H+ UHFFFAOYSA ZCQUVYYTTJUIOH 74.76364216665439 85.0642_249.8;87.044_363.3;95.086_290.6;135.1167_326.9;167.0658_181.6 5 31 1144 1144_CNP0262498 0.0006235362271459625 0.3521369500455226 InChI=1S/C15H16O3/c1-9-6-13-10(2)8-18-15(13)7-12(9)14(17)5-4-11(3)16/h6-8H,4-5H2,1-3H3 1191.0;896.0;1772.0;1803.0;1936.0;2779.0 2 85.0642:[C]([C][C][C])[C]=O;87.044:[C]([C][C]=O)[C]=O;88.9915:[c]1[c]oc([c])c1[c];91.0545:c1([C])[c][c][c][c][c]1;95.086:[c]([C])[c][c]c([C])[c];167.0658:[C]([C]C([C])=O)C([c][c][c]o[c])=O 244.109944372 CNP0131983 C15H16O3 85.0642:[C5H7O+H]+H+;87.044:[C4H4O2+2H]+H+;88.9915:[C6H3O-2H]+;91.0545:[C7H5+H]+H+;95.086:[C7H8+2H]+H+;167.0658:[C9H9O3+H]+H+ UHFFFAOYSA BIQIXQNJOKXALH 74.35579405368642 85.0642_249.8;87.044_363.3;88.9915_208.9;91.0545_590.3;95.086_290.6;167.0658_181.6 6 31 1144 1144_CNP0131983 0.0006174732518837051 0.3491567528899107 InChI=1S/C15H16O3/c1-10-3-5-12(15(2,18)9-17)7-14-11(8-16)4-6-13(10)14/h3-8,17-18H,9H2,1-2H3 1784.0;1224.0;2648.0;1572.0;1572.0;1772.0 2 85.0642:[c]([c])C([C])([C])[O];87.044:C([C])([C][O])([c])[O];88.9915:[c]([C]=O)c([c])-[c][c];91.0545:[c][c]c([C])[c][c][c];101.0033:[c]1[c]c([C]=O)[c]-c1[c];167.0658:c([c])([C]=O)[c][c][c]C([C])([C][O])[O] 244.109944372 CNP0108036 C15H16O3 85.0642:[C5H6O+2H]+H+;87.044:[C4H7O2]+;88.9915:[C6H3O-2H]+;91.0545:[C7H7]+;101.0033:[C7H3O-2H]+;167.0658:[C9H10O3]+H+ UHFFFAOYSA RZWPHZPNMHFTTR 73.72650784582491 85.0642_249.8;87.044_363.3;88.9915_208.9;91.0545_590.3;101.0033_204.3;167.0658_181.6 6 31 1144 1144_CNP0108036 0.0006012474574201636 0.3477928650863012 InChI=1S/C15H16O3/c1-8(2)10-5-15(18)13(7-16)12-6-14(17)9(3)4-11(10)12/h4-8,17-18H,1-3H3 1772.0;1772.0;1784.0;2548.0;1836.0;2648.0 2 85.0642:[C]([C])[c][c][c][O];88.9915:[c]1[c][c][c][c]c1[O];91.0545:c1([C])[c][c][c][c][c]1;95.086:[C]([C])([C])c([c])[c][c];125.0128:[c]([c][c][O])c([C]=O)[c][O];135.1167:[C]([C])([C])[c]c([c][c][C])[c][c] 244.109944372 CNP0116552 C15H16O3 85.0642:[C5H6O+2H]+H+;88.9915:[C6H3O-2H]+;91.0545:[C7H4+2H]+H+;95.086:[C7H9+H]+H+;125.0128:[C6H4O3]+H+;135.1167:[C10H12+2H]+H+ UHFFFAOYSA GBYIRCXHWOBGHE 73.43851489130988 85.0642_249.8;88.9915_208.9;91.0545_590.3;95.086_290.6;125.0128_317.9;135.1167_326.9 6 31 1144 1144_CNP0116552 0.000616892674361134 0.3387112659662639 InChI=1S/C15H16O3/c1-8(2)10-6-13(17)12(7-16)15-11(10)4-9(3)5-14(15)18/h4-8,17-18H,1-3H3 1772.0;1772.0;1784.0;2548.0;2448.0;2548.0 2 85.0642:[C]([C])[c][c][c][O];88.9915:[c]1[c][c][c]c([c]1)[O];91.0545:c1([C])[c][c][c][c][c]1;95.086:[C]([C])([C])c([c])[c][c];125.0128:c([C]=O)([c][O])[c]c([c])[O];135.1167:[C]([C])([C])c([c])[c][c]c([C])[c] 244.109944372 CNP0315802 C15H16O3 85.0642:[C5H6O+2H]+H+;88.9915:[C6H3O-2H]+;91.0545:[C7H4+2H]+H+;95.086:[C7H9+H]+H+;125.0128:[C6H4O3]+H+;135.1167:[C10H13+H]+H+ UHFFFAOYSA RAHDJVQISCYINY 71.52088167002952 85.0642_249.8;88.9915_208.9;91.0545_590.3;95.086_290.6;125.0128_317.9;135.1167_326.9 6 31 1144 1144_CNP0315802 0.0006126073481408261 0.3295644773730677 InChI=1S/C15H16O3/c1-9(2)4-5-11-13-8-10(3)18-15(17)12(13)6-7-14(11)16/h4,6-8,16H,5H2,1-3H3 1244.0;1684.0;1784.0;1684.0;2384.0 2 88.9915:[c]1[c][c][c][c]c1[O];91.0545:[C]([C]=C([C])[C])[c][c];95.086:[C]([C]=C([C])[C])[c][c];135.1167:[C]([C]=C([C])[C])[c][c][c][c][C];141.0519:[c]([c][c]c(=O)o[c][C])[c][O] 244.109944372 CNP0353623 C15H16O3 88.9915:[C6H3O-2H]+;91.0545:[C7H8-H]+;95.086:[C7H8+2H]+H+;135.1167:[C10H13+H]+H+;141.0519:[C7H6O3+2H]+H+ UHFFFAOYSA XQHROGLHTXIFIR 69.5894833069768 88.9915_208.9;91.0545_590.3;95.086_290.6;135.1167_326.9;141.0519_181.6 5 31 1144 1144_CNP0353623 0.0005917493369940003 0.3288438690747696 InChI=1S/C15H16O3/c1-10(2)8-14(16)9-11(3)12-4-6-13(7-5-12)15(17)18/h4-9H,1-3H3,(H,17,18) 448.0;1784.0;1572.0;908.0;2167.0 2 85.0642:C([C])([C])=[C][C]=O;88.9915:[c]([c])c([c][c])[C]=O;91.0545:[c][c]c([c])C([C])=[C];101.0033:[c]1[c][c][c][c]c1[C]=O;135.1167:C([C])([C])=[C][C][C]=C([C])[c][c] 244.109944372 CNP0155068 C15H16O3 85.0642:[C5H7O+H]+H+;88.9915:[C6H3O-2H]+;91.0545:[C7H7]+;101.0033:[C7H3O-2H]+;135.1167:[C10H12+2H]+H+ UHFFFAOYSA YDSABZMFSRCMEP 69.43732261434087 85.0642_249.8;88.9915_208.9;91.0545_590.3;101.0033_204.3;135.1167_326.9 5 31 1144 1144_CNP0155068 0.0005953370013970557 0.3264751544214124 InChI=1S/C15H16O3/c1-10-14(17)8-11(9-15(10)18)6-7-12-4-2-3-5-13(12)16/h2-5,8-9,16-18H,6-7H2,1H3 1772.0;1324.0;808.0;2548.0;1772.0 2 85.0642:[C]([C])c([c])[c][O];87.044:c([C])([c][O])[c][O];91.0545:[c]1[c][c]c([C])[c][c]1;95.086:[c]([c][c][c][C][C])[c];167.0658:[C]([C]c([c][c][O])[c][c][O])[c][c][O] 244.109944372 CNP0255189 C15H16O3 85.0642:[C5H6O+2H]+H+;87.044:[C4H5O2+H]+H+;91.0545:[C7H5+H]+H+;95.086:[C7H8+2H]+H+;167.0658:[C9H9O3+H]+H+ UHFFFAOYSA CDXBTBHBQAGTSP 68.93715454361099 85.0642_249.8;87.044_363.3;91.0545_590.3;95.086_290.6;167.0658_181.6 5 31 1144 1144_CNP0255189 0.0005932076980431039 0.3256758255251689 InChI=1S/C10H16N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h5-8,13-14H,2-4H2,1H3,(H,11,15,16) 1070.0;653.0;970.0 2 87.044:[C]1([C][C]O[C]1)[O];141.0519:[C]1([C][C]([N][C]=O)O[C]1[C])[O];143.0688:[C]1([C][C]([N][C]=O)O[C]1[C])[O] 244.105921612 CNP0210548 C10H16N2O5 87.044:[C4H6O2]+H+;141.0519:[C6H7NO3]+;143.0688:[C6H7NO3+H]+H+ UHFFFAOYSA FEYHMSUYKIMUAL 68.76837153239174 87.044_363.3;141.0519_181.6;143.0688_358.7 3 31 1144 1144_CNP0210548 0.0005628918490093222 0.3251682222644533 InChI=1S/C15H16O3/c1-5-15(4)6-10-11(8(2)7-17-10)13-12(15)9(3)14(16)18-13/h5,7,12-13H,1,3,6H2,2,4H3 1592.0;1756.0;2051.0;2382.0 2 95.086:[C](=[C])[C]([C])[C][C]=[C];125.0128:c([C])([c]o)[c][C]O[C]=O;135.1167:[C](=[C])[C]([C])[C][c][c]c([C])[c];167.0658:c1([C])[c]oc([C])c1[C]([C])O[C]=O 244.109944372 CNP0256256 C15H16O3 95.086:[C7H9+H]+H+;125.0128:[C6H5O3]+;135.1167:[C10H12+2H]+H+;167.0658:[C9H8O3+2H]+H+ UHFFFAOYSA VXZIFOKTSURLNL 68.6611881098345 95.086_290.6;125.0128_317.9;135.1167_326.9;167.0658_181.6 4 31 1144 1144_CNP0256256 0.0005867570614288335 0.325049182733107 InChI=1S/C15H16O3/c1-10(9-16)5-4-6-11(2)13-8-14(17)12(3)7-15(13)18/h5-9H,4H2,1-3H3 448.0;1408.0;696.0;1639.0 2 85.0642:[C]([C])=C([C])[C]=O;91.0545:[C][C][C]=C([C])[C]=[C];95.086:[C]([C][C]=[C][C])=[C][C];135.1167:[C]([C][C]=C([C])[C]=[C])=C([C])[C] 244.109944372 CNP0395722 C15H16O3 85.0642:[C5H7O+H]+H+;91.0545:[C7H8-H]+;95.086:[C7H10]+H+;135.1167:[C10H12+2H]+H+ UHFFFAOYSA TUGXTSKUBLGSJF 68.6360522106456 85.0642_249.8;91.0545_590.3;95.086_290.6;135.1167_326.9 4 31 1144 1144_CNP0395722 0.000565774229029053 0.321729412051499 InChI=1S/C15H16O3/c1-6-10(16)4-8-11(6)13-12(7(2)14(17)18-13)9-5-15(8,9)3/h8-9,12-13H,2,4-5H2,1,3H3 1856.0;1392.0;1392.0;1604.0 2 91.0545:[C]([C])([C])C1([C])[C][C]1;95.086:[C]([C])C1([C])[C][C]1[C];125.0128:C([C])([C]=O)=[C][C]O[C]=O;135.1167:[C]([C])=C1[C]C2([C])[C][C]2[C][C]1 244.109944372 CNP0424997 C15H16O3 91.0545:[C7H9-2H]+;95.086:[C7H10]+H+;125.0128:[C6H4O3]+H+;135.1167:[C10H12+2H]+H+ UHFFFAOYSA KTTIHIGGDOOVBX 67.93506304982279 91.0545_590.3;95.086_290.6;125.0128_317.9;135.1167_326.9 4 31 1144 1144_CNP0424997 0.0006034890492302137 0.3181324159738397 InChI=1S/C15H16O3/c1-7(2)10-6-12(16)9(4)13-11(10)5-8(3)14(17)15(13)18/h5-7,16H,1-4H3 1772.0;1920.0;1936.0;2184.0;2120.0 2 85.0642:[C]([C])[c][c][c][O];91.0545:[C]([C])=[C][c][c][c][C];95.086:[C]([C])([C])c([c])[c][C];125.0128:c([C])([c][O])[c]C([C]=O)=O;135.1167:[C]([C])([C])c([c])c([C]=[C][C])[c] 244.109944372 CNP0337105 C15H16O3 85.0642:[C5H6O+2H]+H+;91.0545:[C7H7]+;95.086:[C7H9+H]+H+;125.0128:[C6H4O3]+H+;135.1167:[C10H12+2H]+H+ UHFFFAOYSA KOFQESNGRISPOR 67.17553611143197 85.0642_249.8;91.0545_590.3;95.086_290.6;125.0128_317.9;135.1167_326.9 5 31 1144 1144_CNP0337105 0.0005974560806847694 0.3181308289791167 InChI=1S/C15H16O3/c1-7-4-12(16)14-8(2)5-13-11(6-10(7)14)9(3)15(17)18-13/h4,10-11,13H,3,5-6H2,1-2H3 1604.0;1592.0;1492.0;1592.0;1604.0 2 85.0642:[C](=[C])[C][C]([C])[O];87.044:[C]([C])([C])O[C]=O;91.0545:C([C])(=[C])[C][C]=[C][C];95.086:C([C])(=[C])[C][C]=[C][C];135.1167:C=1([C])[C][C][C]([C][C][C]1)[C]=[C] 244.109944372 CNP0230724 C15H16O3 85.0642:[C5H6O+2H]+H+;87.044:[C4H4O2+2H]+H+;91.0545:[C7H8-H]+;95.086:[C7H8+2H]+H+;135.1167:[C10H12+2H]+H+ UHFFFAOYSA QRVNJKUZIQULFW 67.17520100813546 85.0642_249.8;87.044_363.3;91.0545_590.3;95.086_290.6;135.1167_326.9 5 31 1144 1144_CNP0230724 0.0006153992490167268 0.3181308289791167 InChI=1S/C15H16O3/c1-7-4-14-12(9(3)15(17)18-14)5-11-8(2)13(16)6-10(7)11/h10-12,14H,1-6H2 1604.0;1592.0;1492.0;1592.0;1604.0 2 85.0642:[C](=[C])[C][C]([C])[O];87.044:[C]([C])([C])O[C]=O;91.0545:[C](=[C])[C]([C])[C][C]=[C];95.086:[C](=[C])[C]([C])[C][C]=[C];135.1167:C1(=[C])[C][C][C]([C][C][C]1)[C]=[C] 244.109944372 CNP0412941 C15H16O3 85.0642:[C5H6O+2H]+H+;87.044:[C4H4O2+2H]+H+;91.0545:[C7H8-H]+;95.086:[C7H8+2H]+H+;135.1167:[C10H12+2H]+H+ UHFFFAOYSA AMUMWJJQRHRDOL 67.17520100813546 85.0642_249.8;87.044_363.3;91.0545_590.3;95.086_290.6;135.1167_326.9 5 31 1144 1144_CNP0412941 0.0005900933232005251 0.3063440257740054 InChI=1S/C15H16O3/c1-15(2)9-8-12-10-11(4-6-13(12)18-15)5-7-14(16)17-3/h4-10H,1-3H3 708.0;448.0;1256.0;1520.0;2144.0 2 85.0642:[C](=[C])C([C])([C])[O];87.044:[C](=[C])C(=O)O[C];88.9915:[c]1[c][c][c][c]c1[O];91.0545:[c]1[c]c([C])[c][c][c]1;95.086:[C](=[C][c][c])[C]([C])[C] 244.109944372 CNP0265886 C15H16O3 85.0642:[C5H8O]+H+;87.044:[C4H5O2+H]+H+;88.9915:[C6H3O-2H]+;91.0545:[C7H4+2H]+H+;95.086:[C7H8+2H]+H+ UHFFFAOYSA AOZKTJDXDYSFAE 64.68634798786226 85.0642_249.8;87.044_363.3;88.9915_208.9;91.0545_590.3;95.086_290.6 5 31 1144 1144_CNP0265886 0.0005697299994562815 0.3008426863781875 InChI=1S/C15H16O3/c1-7(2)12-9-4-8(3)5-11-13(9)10(6-18-11)14(16)15(12)17/h4-5,7,16-17H,6H2,1-3H3 1224.0;2648.0;2196.0;2296.0;2448.0 2 85.0642:[C]([C])([C])[c][c][O];88.9915:[c]([c])c1[c][C]O[c]1;91.0545:[c]([C])[c][c][c][c][c];125.0128:c1([C]O[c][c]1)c([c][O])[O];167.0658:[C]([C])([C])c([c])c(c([c][C][O])[O])[O] 244.109944372 CNP0105929 C15H16O3 85.0642:[C5H8O]+H+;88.9915:[C6H3O-2H]+;91.0545:[C7H5+H]+H+;125.0128:[C6H4O3]+H+;167.0658:[C9H11O3]+ UHFFFAOYSA UACUHHDLYFQIDS 63.52470772522585 85.0642_249.8;88.9915_208.9;91.0545_590.3;125.0128_317.9;167.0658_181.6 5 31 1144 1144_CNP0105929 0.0005781685152637622 0.2945800057200072 InChI=1S/C15H16O3/c1-7-4-5-10-9(3)15(17)18-14(10)13-8(2)6-11(16)12(7)13/h6,13-14H,4-5H2,1-3H3 1604.0;1756.0;1920.0;1604.0 2 85.0642:[C]([C])=C([C])[C][O];95.086:[C]([C][C][C])[C]=[C][C];135.1167:[C]1[C]C([C])=[C][C][C]C1=[C][C];167.0658:C([C])(=[C][C]=O)[C][C]OC([C][C])=O 244.109944372 CNP0325203 C15H16O3 85.0642:[C5H6O+2H]+H+;95.086:[C7H10]+H+;135.1167:[C10H12+2H]+H+;167.0658:[C9H9O3+H]+H+ UHFFFAOYSA XWPUMNNQRVKEPX 62.2023057643312 85.0642_249.8;95.086_290.6;135.1167_326.9;167.0658_181.6 4 31 1144 1144_CNP0325203 0.0005987594221916089 0.294565268959427 InChI=1S/C15H16O3/c1-7-4-5-10(16)13-9(3)11-8(2)6-18-15(11)14(17)12(7)13/h6-7,17H,4-5H2,1-3H3 696.0;1784.0;2184.0;2067.0;2167.0 2 85.0642:[C]([C][C][C])[C]=O;88.9915:c1([C])[c]oc([c]1)[c];91.0545:[C]1[C][C]([C])[c][c][C]1;95.086:[C]1[C][C]([C])[c][c][C]1;167.0658:[C]([C][C]([C])[c]c([c]o[c])[O])[C]=O 244.109944372 CNP0113327 C15H16O3 85.0642:[C5H8O]+H+;88.9915:[C6H3O-2H]+;91.0545:[C7H8-H]+;95.086:[C7H8+2H]+H+;167.0658:[C9H10O3]+H+ UHFFFAOYSA BDSJUQVHHBRBAC 62.19919401041109 85.0642_249.8;88.9915_208.9;91.0545_590.3;95.086_290.6;167.0658_181.6 5 31 1144 1144_CNP0113327 0.0005951410234309214 0.2874539672726439 InChI=1S/C15H16O3/c1-9(2)8-17-12-5-6-13-10(3)11(4)15(16)18-14(13)7-12/h5-7H,1,8H2,2-4H3 1324.0;1268.0;2120.0;1932.0;2384.0 2 85.0642:C(=[C])([C])[C]O[c];88.9915:[c]1[c]c([c][c][c]1)[O];91.0545:c([C])([c][C])c([c])[c];95.086:[c]([c])[c]c([C])[c][C];167.0658:C(=[C])([C])[C]O[c][c]c([c])oc=O 244.109944372 CNP0177458 C15H16O3 85.0642:[C5H7O+H]+H+;88.9915:[C6H3O-2H]+;91.0545:[C7H7]+;95.086:[C7H8+2H]+H+;167.0658:[C9H8O3+2H]+H+ UHFFFAOYSA XTCPLNYSELTQER 60.69760071380385 85.0642_249.8;88.9915_208.9;91.0545_590.3;95.086_290.6;167.0658_181.6 5 31 1144 1144_CNP0177458 0.0005727149545447504 0.2872052293039138 InChI=1S/C15H16O3/c1-18-15-9-12(8-14(17)10-15)3-2-11-4-6-13(16)7-5-11/h4-10,16-17H,2-3H2,1H3 1772.0;1324.0;908.0;808.0;1772.0 2 85.0642:[c]([C])[c][c]O[C];87.044:[c]([c][c]O[C])[O];88.9915:[c]1[c]c([c][c][c]1)[O];91.0545:[c]1[c]c([C])[c][c][c]1;95.086:[C][C]c([c][c])[c][c] 244.109944372 CNP0191765 C15H16O3 85.0642:[C5H6O+2H]+H+;87.044:[C4H5O2+H]+H+;88.9915:[C6H3O-2H]+;91.0545:[C7H5+H]+H+;95.086:[C7H8+2H]+H+ UHFFFAOYSA NSBYGUHECONSDC 60.64507822454552 85.0642_249.8;87.044_363.3;88.9915_208.9;91.0545_590.3;95.086_290.6 5 31 1144 1144_CNP0191765 0.0005916403361445477 0.2872052293039138 InChI=1S/C15H16O3/c1-18-15-9-6-12(10-14(15)17)3-2-11-4-7-13(16)8-5-11/h4-10,16-17H,2-3H2,1H3 1772.0;1324.0;908.0;808.0;1772.0 2 85.0642:[C]([C])[c][c][c][O];87.044:c([c])([c][O])O[C];88.9915:[c]1[c][c][c]c([c]1)[O];91.0545:[c]1[c]c([C])[c][c][c]1;95.086:[C][C]c([c][c])[c][c] 244.109944372 CNP0268551 C15H16O3 85.0642:[C5H6O+2H]+H+;87.044:[C4H5O2+H]+H+;88.9915:[C6H3O-2H]+;91.0545:[C7H5+H]+H+;95.086:[C7H8+2H]+H+ UHFFFAOYSA GUNRICIIRFLJKK 60.64507822454552 85.0642_249.8;87.044_363.3;88.9915_208.9;91.0545_590.3;95.086_290.6 5 31 1144 1144_CNP0268551 0.0005876982643608344 0.2872052293039138 InChI=1S/C15H16O3/c1-18-14-4-2-3-12(15(14)17)8-5-11-6-9-13(16)10-7-11/h2-4,6-7,9-10,16-17H,5,8H2,1H3 1772.0;1324.0;908.0;808.0;1772.0 2 85.0642:[C]([C])c([c])[c][O];87.044:c([c])([c][O])O[C];88.9915:[c]1[c][c][c]c([c]1)[O];91.0545:[c]1[c]c([C])[c][c][c]1;95.086:[C][C]c([c][c])[c][c] 244.109944372 CNP0285611 C15H16O3 85.0642:[C5H6O+2H]+H+;87.044:[C4H5O2+H]+H+;88.9915:[C6H3O-2H]+;91.0545:[C7H5+H]+H+;95.086:[C7H8+2H]+H+ UHFFFAOYSA ONFZEXJNGDWHGC 60.64507822454552 85.0642_249.8;87.044_363.3;88.9915_208.9;91.0545_590.3;95.086_290.6 5 31 1144 1144_CNP0285611 0.000587737469539393 0.2872052293039138 InChI=1S/C15H16O3/c1-18-15-9-12(8-14(17)10-15)6-5-11-3-2-4-13(16)7-11/h2-4,7-10,16-17H,5-6H2,1H3 1772.0;1324.0;908.0;808.0;1772.0 2 85.0642:[c]([C])[c][c]O[C];87.044:[c]([c][c]O[C])[O];88.9915:[c]1[c]c([c][c][c]1)[O];91.0545:[c]1[c][c][c][c]c1[C];95.086:[c]([c][c])c([C][C])[c] 244.109944372 CNP0285815 C15H16O3 85.0642:[C5H6O+2H]+H+;87.044:[C4H5O2+H]+H+;88.9915:[C6H3O-2H]+;91.0545:[C7H5+H]+H+;95.086:[C7H8+2H]+H+ UHFFFAOYSA VYQXIUVIYICVCM 60.64507822454552 85.0642_249.8;87.044_363.3;88.9915_208.9;91.0545_590.3;95.086_290.6 5 31 1144 1144_CNP0285815 0.0005897153790142984 0.2872052293039138 InChI=1S/C15H16O3/c1-18-14-9-11(8-13(16)10-14)6-7-12-4-2-3-5-15(12)17/h2-5,8-10,16-17H,6-7H2,1H3 1772.0;1324.0;908.0;808.0;1772.0 2 85.0642:[c]([C])[c][c]O[C];87.044:[c]([c][c]O[C])[O];88.9915:[c]1[c]c([c][c][c]1)[O];91.0545:[c]1[c][c]c([C])[c][c]1;95.086:[c]([c][c][c][C][C])[c] 244.109944372 CNP0310810 C15H16O3 85.0642:[C5H6O+2H]+H+;87.044:[C4H5O2+H]+H+;88.9915:[C6H3O-2H]+;91.0545:[C7H5+H]+H+;95.086:[C7H8+2H]+H+ UHFFFAOYSA IUMFLNFLJUUODE 60.64507822454552 85.0642_249.8;87.044_363.3;88.9915_208.9;91.0545_590.3;95.086_290.6 5 31 1144 1144_CNP0310810 0.000587526939942863 0.2867320945241527 InChI=1S/C15H16O3/c1-18-12-2-3-13-10(8-12)9-15(14(13)17)6-4-11(16)5-7-15/h2-3,8H,4-7,9H2,1H3 696.0;1256.0;1256.0;1439.0;1156.0 2 85.0642:[C][C]C([C][C])=O;88.9915:[c]1[c]c([c][c][c]1)[O];91.0545:[c]1[c][c][c]c([C])[c]1;95.086:[C]1[C][C][C][C][C]1[C];101.0033:[c]1[c][c][c][c]c1[C]=O 244.109944372 CNP0059183 C15H16O3 85.0642:[C5H8O]+H+;88.9915:[C6H3O-2H]+;91.0545:[C7H4+2H]+H+;95.086:[C7H10]+H+;101.0033:[C7H2O-H]+ UHFFFAOYSA ZFSUWFPOEAUCHE 60.5451730250514 85.0642_249.8;88.9915_208.9;91.0545_590.3;95.086_290.6;101.0033_204.3 5 31 1144 1144_CNP0059183 0.0005881913883395603 0.2858131900412411 InChI=1S/C15H16O3/c1-8-6-13-11(9(2)14(16)18-13)7-12-10(8)4-5-15(12,3)17/h6-7,17H,4-5H2,1-3H3 1492.0;1404.0;1320.0;1592.0 2 85.0642:[c]([c])C([C])([C])[O];91.0545:[C]1[C][c]c([c])[C]1[C];95.086:[C][C]c([c][C])[c][c];167.0658:c([C])([c][c][c]C([C])([C])[O])c(=O)o 244.109944372 CNP0188996 C15H16O3 85.0642:[C5H7O+H]+H+;91.0545:[C7H7]+;95.086:[C7H8+2H]+H+;167.0658:[C9H10O3]+H+ UHFFFAOYSA DKXQZTBLMOOZTA 60.35114092340018 85.0642_249.8;91.0545_590.3;95.086_290.6;167.0658_181.6 4 31 1144 1144_CNP0188996 0.0005799987738682377 0.2813193794250966 InChI=1S/C15H16O3/c1-3-11-6-13(17)9-15(7-11)18-14-5-10(2)4-12(16)8-14/h4-9,16-17H,3H2,1-2H3 1324.0;720.0;2648.0;1784.0 2 85.0642:[C]([C])[c][c][c][O];91.0545:c1([C])[c][c][c][c][c]1;95.086:[C]([C])c([c])[c][c][c];167.0658:[c]([C])[c]c([c][c][O])O[c][c][c][O] 244.109944372 CNP0434829 C15H16O3 85.0642:[C5H7O+H]+H+;91.0545:[C7H6]+H+;95.086:[C7H8+2H]+H+;167.0658:[C9H8O3+2H]+H+ UHFFFAOYSA VBTSULDLXWYFGB 59.40224630541953 85.0642_249.8;91.0545_590.3;95.086_290.6;167.0658_181.6 4 31 1144 1144_CNP0434829 0.0005578629285428703 0.2798406143446841 InChI=1S/C15H16O3/c1-10-4-12(16)8-14(6-10)18-15-7-11(2)5-13(9-15)17-3/h4-9,16H,1-3H3 1324.0;1784.0;720.0;2648.0 2 85.0642:[c]([C])[c][c]O[C];87.044:[c]([c][c][O])O[C];91.0545:c1([C])[c][c][c][c][c]1;167.0658:c([c])([c]c([c])O[c][c][c]O[C])[O] 244.109944372 CNP0125024 C15H16O3 85.0642:[C5H7O+H]+H+;87.044:[C4H4O2+2H]+H+;91.0545:[C7H6]+H+;167.0658:[C9H8O3+2H]+H+ UHFFFAOYSA MCACKYTWGZKQCS 59.089996336313135 85.0642_249.8;87.044_363.3;91.0545_590.3;167.0658_181.6 4 31 1144 1144_CNP0125024 0.0005522152658716058 0.2788787464754952 InChI=1S/C15H16O3/c1-10(2)6-7-17-12-4-5-13-11(3)8-15(16)18-14(13)9-12/h4-6,8-9H,7H2,1-3H3 360.0;1268.0;2184.0;1932.0 2 85.0642:[C]([C]=C([C])[C])[O];88.9915:[c]1[c]c([c][c][c]1)[O];91.0545:c([C])([c])c([c])[c][c];167.0658:[C]([C]=C([C])[C])O[c][c][c]oc=O 244.109944372 CNP0273440 C15H16O3 85.0642:[C5H9O]+;88.9915:[C6H3O-2H]+;91.0545:[C7H6]+H+;167.0658:[C9H10O3]+H+ UHFFFAOYSA BPVMLVDKAOJOIS 58.886892262233374 85.0642_249.8;88.9915_208.9;91.0545_590.3;167.0658_181.6 4 31 1144 1144_CNP0273440 0.0005673715026034605 0.2634261677968746 InChI=1S/C15H16O3/c1-10(2)4-5-11-9-14-12(8-13(11)17-3)6-7-15(16)18-14/h4,6-9H,5H2,1-3H3 1772.0;2144.0;1684.0;1224.0;2396.0 2 85.0642:[c]([C])c([c])O[C];88.9915:[c]([c][c][c][c])c=O;91.0545:[C]([C]=C([C])[C])[c][c];95.086:[C]([C]=C([C])[C])[c][c];141.0519:[c]([c][c][c][c]O[C])c(=O)o 244.109944372 CNP0131422 C15H16O3 85.0642:[C5H6O+2H]+H+;88.9915:[C6H3O-2H]+;91.0545:[C7H8-H]+;95.086:[C7H10]+H+;141.0519:[C7H6O3+2H]+H+ UHFFFAOYSA ZKJNIYKTYJLNRF 55.62398912844592 85.0642_249.8;88.9915_208.9;91.0545_590.3;95.086_290.6;141.0519_181.6 5 31 1144 1144_CNP0131422 0.0005585165040316276 0.26276903443471 InChI=1S/C15H16O3/c1-8-4-11(16)5-10-6-13-12(7-15(8,10)3)9(2)14(17)18-13/h5-6,8H,4,7H2,1-3H3 1060.0;1856.0;1656.0;1803.0 2 85.0642:[C]([C])[C]C([C])=O;91.0545:[C]([C])[C]([C])C(=[C])[C];95.086:[C]([C])([C])[C]([C])[C][C];135.1167:[C]1([C])[C][C][C]=C([C])C1([C])[C] 244.109944372 CNP0420585 C15H16O3 85.0642:[C5H7O+H]+H+;91.0545:[C7H9-2H]+;95.086:[C7H11]+;135.1167:[C10H13+H]+H+ UHFFFAOYSA UUHIOHRKWZKCRA 55.48523154297639 85.0642_249.8;91.0545_590.3;95.086_290.6;135.1167_326.9 4 31 1144 1144_CNP0420585 0.0005621607328281928 0.2613813095374271 InChI=1S/C15H16O3/c1-7-5-13-14(9(3)15(17)18-13)11-4-8(2)12(16)6-10(7)11/h4,6-7,13,16H,5H2,1-3H3 1604.0;1856.0;1244.0;1256.0;1404.0 2 85.0642:[C]([C])=[C][C]([C])[O];87.044:[C]([C])C(=O)O[C];88.9915:[c]1[c][c][c][c]c1[O];91.0545:c1([C])[c][c][c][c][c]1;95.086:[C]([C])[C][C][C]=[C][C] 244.109944372 CNP0169262 C15H16O3 85.0642:[C5H6O+2H]+H+;87.044:[C4H4O2+2H]+H+;88.9915:[C6H3O-2H]+;91.0545:[C7H4+2H]+H+;95.086:[C7H10]+H+ UHFFFAOYSA CNHPRYNNWGQLLZ 55.19220524553103 85.0642_249.8;87.044_363.3;88.9915_208.9;91.0545_590.3;95.086_290.6 5 31 1144 1144_CNP0169262 0.0005645192862400983 0.2577482502844702 InChI=1S/C15H16O3/c1-8-10-7-15(3)5-4-12(16)9(2)11(15)6-13(10)18-14(8)17/h4-5,10-11,13H,1-2,6-7H2,3H3 1604.0;1856.0;1756.0;1639.0 2 85.0642:[C](=[C])[C][C]([C])[O];91.0545:[C](=[C])[C]([C])[C]([C])[C];95.086:[C](=[C])[C]([C])[C]([C])[C];135.1167:[C]1=[C][C]C(=[C])[C]([C])C1([C])[C] 244.109944372 CNP0077048 C15H16O3 85.0642:[C5H6O+2H]+H+;91.0545:[C7H9-2H]+;95.086:[C7H9+H]+H+;135.1167:[C10H12+2H]+H+ UHFFFAOYSA KEHIFYUJRAWIOZ 54.42506335496039 85.0642_249.8;91.0545_590.3;95.086_290.6;135.1167_326.9 4 31 1144 1144_CNP0077048 0.0005804226303231674 0.2504125270480954 InChI=1S/C15H16O3/c1-9(2)12-5-4-11(8-16)13-6-3-10(15(17)18)7-14(12)13/h3-7,9,16H,8H2,1-2H3,(H,17,18) 1772.0;2648.0;1672.0;1684.0 2 91.0545:[c]([c][c])[c][C]([C])[C];95.086:[c]([c][c])[c][C]([C])[C];101.0033:[c]1[c]c([c][c][c]1)[C]=O;167.0658:[c]([c]c([c])C(=O)[O])[c]c([c])[C][O] 244.109944372 CNP0356607 C15H16O3 91.0545:[C7H9-2H]+;95.086:[C7H9+H]+H+;101.0033:[C7H2O-H]+;167.0658:[C9H8O3+2H]+H+ UHFFFAOYSA XDFBDNHBCVBCQX 52.87608212442432 91.0545_590.3;95.086_290.6;101.0033_204.3;167.0658_181.6 4 31 1144 1144_CNP0356607 0.0005848923579097072 0.2389571043273392 InChI=1S/C15H16O3/c1-10(9-16)2-3-12-6-11-4-5-14(17)7-13(11)8-15(12)18/h2,4-6,8,16,18H,3,7,9H2,1H3 348.0;1244.0;1684.0;1784.0 2 85.0642:[C][C]=C([C])[C][O];88.9915:[c]1[c][c]c([c][c]1)[O];91.0545:[C]([C]=C([C])[C])[c][c];95.086:[C]([C]=C([C])[C])[c][c] 244.109944372 CNP0090495 C15H16O3 85.0642:[C5H9O]+;88.9915:[C6H3O-2H]+;91.0545:[C7H8-H]+;95.086:[C7H8+2H]+H+ UHFFFAOYSA BNKPLHIVTXAWFZ 50.457202048043946 85.0642_249.8;88.9915_208.9;91.0545_590.3;95.086_290.6 4 31 1144 1144_CNP0090495 0.0005489072428407119 0.2352835657319611 InChI=1S/C15H16O3/c16-13-7-4-11(5-8-13)2-1-3-12-6-9-14(17)10-15(12)18/h4-10,16-18H,1-3H2 1672.0;908.0;808.0;1672.0 2 85.0642:[C][C][C][c][c][O];88.9915:[c]1[c][c]c([c][c]1)[O];91.0545:[c]1[c]c([C])[c][c][c]1;95.086:[C]([C][C])c([c])[c][c] 244.109944372 CNP0252054 C15H16O3 85.0642:[C5H7O+H]+H+;88.9915:[C6H3O-2H]+;91.0545:[C7H5+H]+H+;95.086:[C7H9+H]+H+ UHFFFAOYSA OKSKNGMIUSMMMM 49.68151270555692 85.0642_249.8;88.9915_208.9;91.0545_590.3;95.086_290.6 4 31 1144 1144_CNP0252054 0.0005493059778032597 0.2339324999587892 InChI=1S/C15H16O3/c1-18-15-5-3-2-4-12(15)7-6-11-8-13(16)10-14(17)9-11/h2-5,8-10,16-17H,6-7H2,1H3 1672.0;908.0;808.0;1772.0 2 85.0642:[C]([C])[c][c]O[C];88.9915:[c]1[c][c][c]c([c]1)[O];91.0545:[c]1[c][c]c([C])[c][c]1;95.086:[c]([c][c][c][C][C])[c] 244.109944372 CNP0291237 C15H16O3 85.0642:[C5H7O+H]+H+;88.9915:[C6H3O-2H]+;91.0545:[C7H5+H]+H+;95.086:[C7H8+2H]+H+ UHFFFAOYSA ZXGSOIIHJOKSSX 49.3962271983985 85.0642_249.8;88.9915_208.9;91.0545_590.3;95.086_290.6 4 31 1144 1144_CNP0291237 0.0005558237648284778 0.232925774001103 InChI=1S/C15H16O3/c1-18-13-4-2-3-11(9-13)5-6-12-7-8-14(16)15(17)10-12/h2-4,7-10,16-17H,5-6H2,1H3 1772.0;908.0;808.0;1772.0 2 85.0642:[c]([C])[c][c]O[C];88.9915:[c]1[c][c][c]c([c]1)[O];91.0545:[c]1[c][c][c][c]c1[C];95.086:[c]([c][c])c([C][C])[c] 244.109944372 CNP0184896 C15H16O3 85.0642:[C5H6O+2H]+H+;88.9915:[C6H3O-2H]+;91.0545:[C7H5+H]+H+;95.086:[C7H8+2H]+H+ UHFFFAOYSA YUVBDEAQIYNGSK 49.18365107434069 85.0642_249.8;88.9915_208.9;91.0545_590.3;95.086_290.6 4 31 1144 1144_CNP0184896 0.0005636570670251127 0.232925774001103 InChI=1S/C15H16O3/c1-18-15-6-4-11(5-7-15)2-3-12-8-13(16)10-14(17)9-12/h4-10,16-17H,2-3H2,1H3 1772.0;908.0;808.0;1772.0 2 85.0642:[C]([C])[c][c][c][O];88.9915:[c]1[c][c][c]c([c]1)[O];91.0545:[c]1[c]c([C])[c][c][c]1;95.086:[C][C]c([c][c])[c][c] 244.109944372 CNP0254590 C15H16O3 85.0642:[C5H6O+2H]+H+;88.9915:[C6H3O-2H]+;91.0545:[C7H5+H]+H+;95.086:[C7H8+2H]+H+ UHFFFAOYSA IESUMHOMOBBTGP 49.18365107434069 85.0642_249.8;88.9915_208.9;91.0545_590.3;95.086_290.6 4 31 1144 1144_CNP0254590 0.0005638746574021015 0.232925774001103 InChI=1S/C15H16O3/c1-18-15-4-2-3-11(9-15)5-6-12-7-13(16)10-14(17)8-12/h2-4,7-10,16-17H,5-6H2,1H3 1772.0;908.0;808.0;1772.0 2 85.0642:[c]([C])[c][c]O[C];88.9915:[c]1[c][c][c]c([c]1)[O];91.0545:[c]1[c][c][c][c]c1[C];95.086:[c]([c][c])c([C][C])[c] 244.109944372 CNP0384771 C15H16O3 85.0642:[C5H6O+2H]+H+;88.9915:[C6H3O-2H]+;91.0545:[C7H5+H]+H+;95.086:[C7H8+2H]+H+ UHFFFAOYSA JNOLLWPLUCJHQT 49.18365107434069 85.0642_249.8;88.9915_208.9;91.0545_590.3;95.086_290.6 4 31 1144 1144_CNP0384771 0.0005641101008368584 0.2288056804925864 InChI=1S/C15H16O3/c1-9-8-11-6-5-7-12(17-3)14(11)15(18-4)13(9)10(2)16/h5-8H,1-4H3 1772.0;1784.0;2448.0;1836.0 2 85.0642:[c]([C])[c][c]O[C];88.9915:[c]1[c][c]c([c][c]1)[O];91.0545:[c]([c][c])[c][c][c][C];167.0658:C([C])([c]c([c]c([c])O[C])O[C])=O 244.109944372 CNP0353275 C15H16O3 85.0642:[C5H6O+2H]+H+;88.9915:[C6H3O-2H]+;91.0545:[C7H7]+;167.0658:[C9H10O3]+H+ UHFFFAOYSA CVPYOJRRUZFCDK 48.31366902797609 85.0642_249.8;88.9915_208.9;91.0545_590.3;167.0658_181.6 4 31 1144 1144_CNP0353275 0.0005496002704065655 0.221553419693835 InChI=1S/C15H16O3/c1-18-13-9-12(17)8-10-2-5-15(14(10)13)6-3-11(16)4-7-15/h3,6,8-9,17H,2,4-5,7H2,1H3 1324.0;1156.0;1539.0;1639.0 2 87.044:[c]([c][c]O[C])[O];88.9915:[c]1[c]c([c][c][c]1)[O];91.0545:[C]1=[C][C][C][C][C]1[C];95.086:[C]1=[C][C][C][C][C]1[C] 244.109944372 CNP0154404 C15H16O3 87.044:[C4H5O2+H]+H+;88.9915:[C6H2O-H]+;91.0545:[C7H8-H]+;95.086:[C7H8+2H]+H+ UHFFFAOYSA INYHBBQIKOOHDX 46.78231138344072 87.044_363.3;88.9915_208.9;91.0545_590.3;95.086_290.6 4 31 1144 1144_CNP0154404 0.0005399882399137228 0.221553419693835 InChI=1S/C15H16O3/c1-18-12-8-10-2-5-15(14(10)13(17)9-12)6-3-11(16)4-7-15/h3,6,8-9,17H,2,4-5,7H2,1H3 1324.0;1156.0;1539.0;1639.0 2 87.044:[c]([c][c][O])O[C];88.9915:[c]1[c][c][c]c([c]1)[O];91.0545:[C]1=[C][C][C][C][C]1[C];95.086:[C]1=[C][C][C][C][C]1[C] 244.109944372 CNP0309212 C15H16O3 87.044:[C4H5O2+H]+H+;88.9915:[C6H2O-H]+;91.0545:[C7H8-H]+;95.086:[C7H8+2H]+H+ UHFFFAOYSA MVYJADZNMQXLJB 46.78231138344072 87.044_363.3;88.9915_208.9;91.0545_590.3;95.086_290.6 4 31 1144 1144_CNP0309212 0.0005406175802644967 0.2210851490711126 InChI=1S/C15H16O3/c1-2-3-10-4-6-14(17)12(8-10)13-9-11(16)5-7-15(13)18/h4-9,16-18H,2-3H2,1H3 908.0;1684.0;1224.0;1784.0 2 88.9915:[c]1[c][c][c][c]c1[O];91.0545:[C]([C])[C][c][c][c][c];95.086:[C]([C])[C]c([c][c])[c];101.0033:[c]1[c][c][c]c(-[c])c1[O] 244.109944372 CNP0410094 C15H16O3 88.9915:[C6H3O-2H]+;91.0545:[C7H8-H]+;95.086:[C7H10]+H+;101.0033:[C7H3O-2H]+ UHFFFAOYSA PJMVILRJLVQTBV 46.68343327939616 88.9915_208.9;91.0545_590.3;95.086_290.6;101.0033_204.3 4 31 1144 1144_CNP0410094 0.0005290221902758549 0.2159646391607442 InChI=1S/C15H16O3/c1-8-10-6-11-9(2)12(16)4-5-15(11,3)7-13(10)18-14(8)17/h4-5,10,13H,1,6-7H2,2-3H3 1604.0;1492.0;1639.0 2 85.0642:[C](=[C])[C]([C])[C][O];91.0545:[C](=[C])[C][C][C]=[C][C];135.1167:[C]1=[C][C]C([C])=C([C])C1([C])[C] 244.109944372 CNP0195309 C15H16O3 85.0642:[C5H6O+2H]+H+;91.0545:[C7H8-H]+;135.1167:[C10H12+2H]+H+ UHFFFAOYSA ONPJVBQNWRHOKG 45.6022074089046 85.0642_249.8;91.0545_590.3;135.1167_326.9 3 31 1144 1144_CNP0195309 0.0005613854935293402 0.2159646391607442 InChI=1S/C15H16O3/c1-8-10-6-11-9(2)12(16)4-5-15(11,3)7-13(10)18-14(8)17/h4-5,11,13H,2,6-7H2,1,3H3 1604.0;1492.0;1639.0 2 85.0642:[C]([C])=C([C])[C][O];91.0545:[C]([C])=[C][C][C][C]=[C];135.1167:[C]1=[C][C]C(=[C])[C]([C])C1([C])[C] 244.109944372 CNP0227950 C15H16O3 85.0642:[C5H6O+2H]+H+;91.0545:[C7H8-H]+;135.1167:[C10H12+2H]+H+ UHFFFAOYSA VPYYTRFLULKROP 45.6022074089046 85.0642_249.8;91.0545_590.3;135.1167_326.9 3 31 1144 1144_CNP0227950 0.0005573263335559563 0.2159646391607442 InChI=1S/C15H16O3/c1-8-10-6-11-9(2)12(16)4-5-15(11,3)7-13(10)18-14(8)17/h4-5,10-11,13H,1-2,6-7H2,3H3 1604.0;1492.0;1639.0 2 85.0642:[C](=[C])[C]([C])[C][O];91.0545:[C](=[C])[C][C][C][C]=[C];135.1167:[C]1=[C][C]C(=[C])[C]([C])C1([C])[C] 244.109944372 CNP0413219 C15H16O3 85.0642:[C5H6O+2H]+H+;91.0545:[C7H8-H]+;135.1167:[C10H12+2H]+H+ UHFFFAOYSA LXMUZMFQJGRVFW 45.6022074089046 85.0642_249.8;91.0545_590.3;135.1167_326.9 3 31 1144 1144_CNP0413219 0.0005633040653915525 0.2128435468316714 InChI=1S/C15H16O3/c1-8(2)11-4-3-9-7-18-13-6-10(15(16)17)5-12(11)14(9)13/h5-8,11H,3-4H2,1-2H3,(H,16,17) 1920.0;2184.0;2284.0 2 95.086:[C]([C])([C])[C]([C])[c][c];125.0128:c([c])([c][c]o[c])C(=O)[O];135.1167:[C]([C])([C])[C]([C])c([c])[c][c][C] 244.109944372 CNP0071425 C15H16O3 95.086:[C7H11]+;125.0128:[C6H4O3]+H+;135.1167:[C10H13+H]+H+ UHFFFAOYSA FHHBRHPDGKEYIF 44.943170354107934 95.086_290.6;125.0128_317.9;135.1167_326.9 3 31 1144 1144_CNP0071425 0.0005641957344659659 0.2107177129773518 InChI=1S/C15H16O3/c1-11-8-14(18-9-11)15(16)12(2)4-3-5-13-6-7-17-10-13/h3,5-10,12H,4H2,1-2H3 1060.0;1903.0;1772.0;1672.0 2 85.0642:[C]([C])[C]([C])[C]=O;87.044:[C]([C])C([c]o)=O;91.0545:[C]([C]=[C][c][c])[C][C];95.086:[C]([C]=[C][c][c])[C][C] 244.109944372 CNP0245688 C15H16O3 85.0642:[C5H7O+H]+H+;87.044:[C4H4O2+2H]+H+;91.0545:[C7H9-2H]+;95.086:[C7H9+H]+H+ UHFFFAOYSA NRWXWRZNEGCBQV 44.49428799670777 85.0642_249.8;87.044_363.3;91.0545_590.3;95.086_290.6 4 31 1144 1144_CNP0245688 0.0005233212372150642 0.2020679332417622 InChI=1S/C15H16O3/c1-16-13-9-6-12(7-10-13)8-11-14-4-3-5-15(17-2)18-14/h4-11H,3H2,1-2H3 1072.0;708.0;1172.0 2 85.0642:[C][C][C]=[C]O[C];87.044:[C]([C])=C(O[C])[O];91.0545:[c]1[c]c([c][c][c]1)[C] 244.109944372 CNP0233304 C15H16O3 85.0642:[C5H7O+H]+H+;87.044:[C4H6O2]+H+;91.0545:[C7H4+2H]+H+ UHFFFAOYSA IIQCDGLGMWLKBS 42.66783598550558 85.0642_249.8;87.044_363.3;91.0545_590.3 3 31 1144 1144_CNP0233304 0.0005125616574822553 0.1999826988523851 InChI=1S/C15H16O3/c1-7(2)12-10-5-9(4)14(17)15(18)13(10)8(3)6-11(12)16/h5-7,16H,1-4H3 1224.0;1920.0;2384.0 2 85.0642:[C]([C])([C])[c][c][O];91.0545:[c]([C])[c][c][C]=[C][C];167.0658:c([C])([c][c][O])[c]C(C([C][C])=O)=O 244.109944372 CNP0312956 C15H16O3 85.0642:[C5H8O]+H+;91.0545:[C7H7]+;167.0658:[C9H8O3+2H]+H+ UHFFFAOYSA KAIIHLMDZDKJOC 42.2275264446007 85.0642_249.8;91.0545_590.3;167.0658_181.6 3 31 1144 1144_CNP0312956 0.000537212245990757 0.1977998099895464 InChI=1S/C15H16O3/c1-9-4-5-12(8-14(9)16)10(2)6-13-7-11(3)15(17)18-13/h4-8,10,16H,1-3H3 1520.0;808.0;1156.0 2 85.0642:[C]([C])[C]=C([C])[O];91.0545:[c]1[c]c([C])[c][c][c]1;95.086:[C]([C])[C]=[C][C]=[C][C] 244.109944372 CNP0364053 C15H16O3 85.0642:[C5H6O+2H]+H+;91.0545:[C7H5+H]+H+;95.086:[C7H9+H]+H+ UHFFFAOYSA LYKZQZBBOGVEJA 41.76659658561731 85.0642_249.8;91.0545_590.3;95.086_290.6 3 31 1144 1144_CNP0364053 0.0005192709864223899 0.1942791495598393 InChI=1S/C15H16O3/c16-9-8-12-4-6-14(7-5-12)18-15-3-1-2-13(10-15)11-17/h1-7,10,16-17H,8-9,11H2 1324.0;1784.0;708.0 2 85.0642:[C]([C]c([c])[c])[O];87.044:[c]([c][c][O])[C][O];91.0545:[c]1[c]c([c][c][c]1)[C] 244.109944372 CNP0356213 C15H16O3 85.0642:[C5H7O+H]+H+;87.044:[C4H4O2+2H]+H+;91.0545:[C7H6]+H+ UHFFFAOYSA QCOUCGXKBLJMEO 41.023188369551306 85.0642_249.8;87.044_363.3;91.0545_590.3 3 31 1144 1144_CNP0356213 0.0005187784869434321 0.191806633363085 InChI=1S/C15H16O3/c1-7-4-5-10-9(3)15(17)18-14(10)13-8(2)6-11(16)12(7)13/h6,10,12-14H,1,3-5H2,2H3 1604.0;1756.0;1604.0 2 85.0642:[C](=[C])[C]([C])[C][O];95.086:[C]([C][C]=[C])[C][C]=[C];135.1167:[C]1[C]C(=[C])[C][C][C][C]1[C]=[C] 244.109944372 CNP0279808 C15H16O3 85.0642:[C5H6O+2H]+H+;95.086:[C7H9+H]+H+;135.1167:[C10H12+2H]+H+ UHFFFAOYSA LNUVDNOMSJMTDJ 40.50110199066804 85.0642_249.8;95.086_290.6;135.1167_326.9 3 31 1144 1144_CNP0279808 0.0005509386662781812 0.1897919671661206 InChI=1S/C15H16O3/c1-7-4-5-10-9(3)15(17)18-14(10)13-8(2)6-11(16)12(7)13/h6,10,13-14H,3-5H2,1-2H3 1604.0;1920.0;1604.0 2 85.0642:[C](=[C])[C]([C])[C][O];95.086:[C]([C][C][C])[C][C]=[C];135.1167:[C]1[C]C([C])=[C][C][C][C]1[C]=[C] 244.109944372 CNP0408686 C15H16O3 85.0642:[C5H6O+2H]+H+;95.086:[C7H10]+H+;135.1167:[C10H12+2H]+H+ UHFFFAOYSA SKNVIAFTENCNGB 40.07569333983193 85.0642_249.8;95.086_290.6;135.1167_326.9 3 31 1144 1144_CNP0408686 0.000551922888323001 0.1853720107863542 InChI=1S/C15H16O3/c1-10(2)4-3-5-13(17)15-9-11-8-12(16)6-7-14(11)18-15/h4,6-9,16H,3,5H2,1-2H3 1903.0;1772.0;1091.0;1915.0 2 87.044:[C]([C])C([c]o)=O;88.9915:c1([c])[c][c]oc1[c];95.086:[C]([C][C][C])=C([C])[C];101.0033:[c]1[c][c][c]c([c])c1o 244.109944372 CNP0333421 C15H16O3 87.044:[C4H4O2+2H]+H+;88.9915:[C6H3O-2H]+;95.086:[C7H11]+;101.0033:[C7H3O-2H]+ UHFFFAOYSA LQWRIKCEOOIFSI 39.14239347948583 87.044_363.3;88.9915_208.9;95.086_290.6;101.0033_204.3 4 31 1144 1144_CNP0333421 0.0005201287840100433 0.1844050837753705 InChI=1S/C15H16O3/c1-9-3-2-4-12-10(6-16)5-13-11(7-17)8-18-15(13)14(9)12/h5-6,8-9,17H,2-4,7H2,1H3 1784.0;1224.0;2167.0 2 88.9915:c1([C])[c]o[c]c1[c];95.086:[C]1[C][C][c][c][C]1[C];135.1167:[C]1[C][C]c(c([c])[C])[c][C]1[C] 244.109944372 CNP0290506 C15H16O3 88.9915:[C6H3O-2H]+;95.086:[C7H10]+H+;135.1167:[C10H12+2H]+H+ UHFFFAOYSA NZMGDAUZVBYQMV 38.938221137775145 88.9915_208.9;95.086_290.6;135.1167_326.9 3 31 1144 1144_CNP0290506 0.0005537351044735651 0.1802552624215282 InChI=1S/C15H16O3/c1-7-4-5-10-9(3)13(16)15-12(8(2)6-18-15)14(17)11(7)10/h6,9-10H,4-5H2,1-3H3 1492.0;1244.0;1144.0 2 85.0642:[C]([C])([C][C])[C]=O;91.0545:[C]1[C][C]=[C][C]1[C][C];95.086:[C]1[C][C]=[C][C]1[C][C] 244.109944372 CNP0322719 C15H16O3 85.0642:[C5H7O+H]+H+;91.0545:[C7H9-2H]+;95.086:[C7H9+H]+H+ UHFFFAOYSA JREPATBWOYVYLR 38.06196188152272 85.0642_249.8;91.0545_590.3;95.086_290.6 3 31 1144 1144_CNP0322719 0.0005186320448592065 0.1771220128801038 InChI=1S/C13H15N3O2/c1-9-7-10(2)16(15-9)8-14-12-5-3-11(4-6-12)13(17)18/h3-7,14H,8H2,1-2H3,(H,17,18)/p-1 1530.0;2650.0;1729.0 2 85.0642:[c]([C])nn[C][N];107.0007:[c]([c][c]C([O-])=O)[c][N];167.0658:[c]([c][c]C([O-])=O)c([c])[N][C]n[n] 244.10915026791 CNP0276207 C13H14N3O2- 85.0642:[C3H6N3]+H+;107.0007:[C5H3NO2-2H]+;167.0658:[C7H6N3O2+2H]+H+ UHFFFAOYSA CNKABRURYDJZAR 37.40035775962968 85.0642_249.8;107.0007_218.0;167.0658_181.6 3 31 1144 1144_CNP0276207 0.0004981000540979334 0.1739430504412389 InChI=1S/C15H16O3/c1-8-11(16)6-9-5-10-12(17)13(2,3)7-15(10,18)14(8,9)4/h5-6,18H,1,7H2,2-4H3 696.0;1244.0;1439.0 2 85.0642:C([C])([C])([C])[C]=O;88.9915:C1(=[C])C([C]=[C][C]1)=O;91.0545:C1(=[C])[C][C]=[C][C]1[C] 244.109944372 CNP0117092 C15H16O3 85.0642:[C5H8O]+H+;88.9915:[C6H3O-2H]+;91.0545:[C7H6]+H+ UHFFFAOYSA JHGIQUYJFHGGCR 36.72910108980822 85.0642_249.8;88.9915_208.9;91.0545_590.3 3 31 1144 1144_CNP0117092 0.0005062462703769393 0.1656310608599288 InChI=1S/C15H16O3/c1-8-7-17-11-6-9-4-3-5-10-14(16)18-13(12(8)11)15(9,10)2/h5,7,9,13H,3-4,6H2,1-2H3 2151.0;1492.0;2051.0 2 85.0642:[C]([C])[C][C][c]o;95.086:[C]([C])=[C][C]([C])[C][C];125.0128:c([C])([c]o)[c][C]O[C]=O 244.109944372 CNP0323701 C15H16O3 85.0642:[C5H7O+H]+H+;95.086:[C7H9+H]+H+;125.0128:[C6H5O3]+ UHFFFAOYSA KROCVIWNITXTIQ 34.9739754621103 85.0642_249.8;95.086_290.6;125.0128_317.9 3 31 1144 1144_CNP0323701 0.0005108250733681087 0.1645341468753566 InChI=1S/C15H16O3/c1-8-3-4-11-10(6-16)5-12-13(9(2)7-18-12)14(11)15(8)17/h5,7-8,16H,3-4,6H2,1-2H3 696.0;2067.0;2167.0 2 85.0642:[C][C][C]([C])[C]=O;91.0545:[C]1[C][C]([C])[C][c][c]1;95.086:[C]1[C][C]([C])[C][c][c]1 244.109944372 CNP0279185 C15H16O3 85.0642:[C5H8O]+H+;91.0545:[C7H8-H]+;95.086:[C7H8+2H]+H+ UHFFFAOYSA SZOPCKPNYNJXGG 34.74235560420866 85.0642_249.8;91.0545_590.3;95.086_290.6 3 31 1144 1144_CNP0279185 0.00054230418417184 0.163088231579608 InChI=1S/C15H16O3/c1-7-10(16)6-8-5-9-11(17)13(2,3)12-15(9,18-12)14(7,8)4/h5-7,12H,1-4H3 1504.0;1539.0;1639.0 2 85.0642:C([C])([C])([C]=O)[C];91.0545:[C]1([C])[C][C]=[C][C]1[C];95.086:[C]1([C])[C][C]=[C][C]1[C] 244.109944372 CNP0175031 C15H16O3 85.0642:[C5H7O+H]+H+;91.0545:[C7H8-H]+;95.086:[C7H8+2H]+H+ UHFFFAOYSA ZPLMTMIKIAMSBW 34.43704206089587 85.0642_249.8;91.0545_590.3;95.086_290.6 3 31 1144 1144_CNP0175031 0.000515498669329125 0.1582889089341748 InChI=1S/C15H16O3/c1-8-9-6-15-5-4-11(16)14(15,3)13(15,2)7-10(9)18-12(8)17/h4-5,9-10H,1,6-7H2,2-3H3 1392.0;1639.0 2 95.086:C1([C])([C])[C]([C])[C]1[C];135.1167:[C]1=[C][C]C2([C])C([C])([C])C12[C] 244.109944372 CNP0317380 C15H16O3 95.086:[C7H10]+H+;135.1167:[C10H12+2H]+H+ UHFFFAOYSA HNZWFZXLCGRGDK 33.423636775892724 95.086_290.6;135.1167_326.9 2 31 1144 1144_CNP0317380 0.0005207501923505523 0.1555553491293436 InChI=1S/C15H16O3/c1-9-7-13(17)8-14(18)15(9)10(2)11-3-5-12(16)6-4-11/h3-8,10,16-18H,1-2H3 1772.0;1672.0;1772.0 2 85.0642:[C]([C])[c]c([c])[O];91.0545:[c][c]c([c][c])[C][C];95.086:[c][c]c([c][c])[C][C] 244.109944372 CNP0381902 C15H16O3 85.0642:[C5H6O+2H]+H+;91.0545:[C7H8-H]+;95.086:[C7H8+2H]+H+ UHFFFAOYSA KRXSLUWZEBPRRR 32.8464294994192 85.0642_249.8;91.0545_590.3;95.086_290.6 3 31 1144 1144_CNP0381902 0.0004967950008341391 0.1513102641936169 InChI=1S/C15H16O3/c1-10(2)4-7-12-13(17-3)8-5-11-6-9-14(16)18-15(11)12/h4-10H,1-3H3 2144.0;1684.0;1784.0 2 88.9915:[c]([c]c([c])[c])c=O;91.0545:[C](=[C][C]([C])[C])[c][c];95.086:[C](=[C][C]([C])[C])[c][c] 244.109944372 CNP0280304 C15H16O3 88.9915:[C6H3O-2H]+;91.0545:[C7H8-H]+;95.086:[C7H8+2H]+H+ UHFFFAOYSA QQWKWTAYQQZAMH 31.950054775947294 88.9915_208.9;91.0545_590.3;95.086_290.6 3 31 1144 1144_CNP0280304 0.0004979961074116893 0.1500641922592902 InChI=1S/C15H16O3/c1-8-4-5-11-7-15(18-14(17)10(11)3)9(2)6-12(16)13(8)15/h6,11H,3-5,7H2,1-2H3 1392.0;1392.0 2 95.086:[C]([C]C([C])=[C])[C][C];125.0128:C([C])(=[C][C]=O)[C]O[C]=O 244.109944372 CNP0179755 C15H16O3 95.086:[C7H10]+H+;125.0128:[C6H4O3]+H+ UHFFFAOYSA APCVEXBOZSBQLY 31.686939337158783 95.086_290.6;125.0128_317.9 2 31 1144 1144_CNP0179755 0.0005161316411323991 0.1462689443195565 InChI=1S/C15H16O3/c1-17-10-12-4-8-15(9-5-12)18-11-13-2-6-14(16)7-3-13/h2-9,16H,10-11H2,1H3 1324.0;720.0 2 85.0642:c([c])([c])[C]O[C];91.0545:[c]1[c]c([c][c][c]1)[C] 244.109944372 CNP0318359 C15H16O3 85.0642:[C5H7O+H]+H+;91.0545:[C7H6]+H+ UHFFFAOYSA JMZZLVBQLUTYJA 30.88555034871824 85.0642_249.8;91.0545_590.3 2 31 1144 1144_CNP0318359 0.0004933538010501116 0.1408196014240475 InChI=1S/C15H16O3/c1-6-15(5)11(8(2)3)12(16)10-9(4)7-18-13(10)14(15)17/h6-7,11H,1-2H2,3-5H3 1244.0;1144.0 2 91.0545:[C](=[C])[C]([C])[C][C]=[C];95.086:[C](=[C])[C]([C])[C][C]=[C] 244.109944372 CNP0132885 C15H16O3 91.0545:[C7H9-2H]+;95.086:[C7H9+H]+H+ UHFFFAOYSA RLWUPZZWFFGPKU 29.734889453819243 91.0545_590.3;95.086_290.6 2 31 1144 1144_CNP0132885 0.0004956714192991588 0.1408196014240475 InChI=1S/C15H16O3/c1-4-5-6-7-11-10(3)13(16)12-9(2)8-18-15(12)14(11)17/h4-5,8H,6-7H2,1-3H3 1244.0;1144.0 2 91.0545:[C](=[C])[C][C][C]=[C][C];95.086:[C](=[C])[C][C][C]=[C][C] 244.109944372 CNP0262478 C15H16O3 91.0545:[C7H9-2H]+;95.086:[C7H9+H]+H+ UHFFFAOYSA GKCCDKCMOMUYMA 29.734889453819243 91.0545_590.3;95.086_290.6 2 31 1144 1144_CNP0262478 0.0004964006220131121 0.1364200919083047 InChI=1S/C15H16O3/c1-15(18,12-4-8-14(17)9-5-12)10-11-2-6-13(16)7-3-11/h2-9,16-18H,10H2,1H3 1672.0;808.0 2 85.0642:[c]([c])[C][C]([C])[O];91.0545:[c]1[c]c([c][c][c]1)[C] 244.109944372 CNP0235234 C15H16O3 85.0642:[C5H7O+H]+H+;91.0545:[C7H5+H]+H+ UHFFFAOYSA ODPHPWGPPAECAJ 28.805907069415916 85.0642_249.8;91.0545_590.3 2 31 1144 1144_CNP0235234 0.0005040814666105957 0.1364200919083047 InChI=1S/C15H16O3/c16-13-5-1-11(2-6-13)9-15(18)10-12-3-7-14(17)8-4-12/h1-8,15-18H,9-10H2 1672.0;808.0 2 85.0642:[c]([c])[C][C]([C])[O];91.0545:[c]1[c]c([c][c][c]1)[C] 244.109944372 CNP0316812 C15H16O3 85.0642:[C5H7O+H]+H+;91.0545:[C7H5+H]+H+ UHFFFAOYSA CJJQLHLEWQGHMJ 28.805907069415916 85.0642_249.8;91.0545_590.3 2 31 1144 1144_CNP0316812 0.0005030544478993228 0.1341112781128965 InChI=1S/C15H16O3/c1-7-8-3-12-10(6-16)9-4-11(9)15(12,2)5-13(8)18-14(7)17/h5,9,11,16H,3-4,6H2,1-2H3 1060.0;1044.0 2 85.0642:[C]1([C][C]1)[C][C][O];91.0545:[C]12[C][C]1[C]([C])[C]=[C]2 244.109944372 CNP0323385 C15H16O3 85.0642:[C5H7O+H]+H+;91.0545:[C7H7]+ UHFFFAOYSA PLVKLASSLIRTSB 28.318387418162374 85.0642_249.8;91.0545_590.3 2 31 1144 1144_CNP0323385 0.0005021637368006398 0.1258218099588543 InChI=1S/C15H16O3/c1-8-4-3-5-10-12(8)11(6-16)13-9(2)7-18-15(13)14(10)17/h6-8,17H,3-5H2,1-2H3 2284.0;1784.0;1224.0 2 85.0642:[C][C][C][c][c][O];88.9915:c1([C])[c]oc([c]1)[c];95.086:[C]1[C][C][c][c][C]1[C] 244.109944372 CNP0326783 C15H16O3 85.0642:[C5H7O+H]+H+;88.9915:[C6H3O-2H]+;95.086:[C7H10]+H+ UHFFFAOYSA DPPNXGXKFMEGBU 26.568017322672887 85.0642_249.8;88.9915_208.9;95.086_290.6 3 31 1144 1144_CNP0326783 0.0005142836889874058 0.0912070094857489 InChI=1S/C15H16O3/c1-7-4-12(17)13-8(2)6-18-15(13)14-9(3)11(16)5-10(7)14/h6-7,10H,4-5H2,1-3H3 1756.0;1392.0 2 85.0642:[C]([C])[C][C][C]=O;95.086:[C]([C])([C])[C][C]=[C][C] 244.109944372 CNP0266325 C15H16O3 85.0642:[C5H7O+H]+H+;95.086:[C7H10]+H+ UHFFFAOYSA CLAPLFAABVVYOH 19.258898030150647 85.0642_249.8;95.086_290.6 2 31 1144 1144_CNP0266325 0.0004697694031022945 0.0373800108523124 InChI=1S/C15H16O3/c16-10-9-15(11-1-5-13(17)6-2-11)12-3-7-14(18)8-4-12/h1-8,15-18H,9-10H2 1672.0 2 85.0642:[C]([C][C][c][c])[O] 244.109944372 CNP0135309 C15H16O3 85.0642:[C5H7O+H]+H+ UHFFFAOYSA ZBCPVHBHAIZOPO 7.893009774463581 85.0642_249.8 1 31 1144 1144_CNP0135309 0.00044476535659098316 1.0 InChI=1S/C15H16O3/c1-8-15(2,3)11-13(17)12(16)9-6-4-5-7-10(9)14(11)18-8/h4-8,11,14H,1-3H3 2384.0;1639.0;1516.0;696.0;796.0;2032.0;1492.0;1404.0 2 91.0547:[c]1[c][c]c([c][c]1)[C];95.0851:[C]([C])C([C])([C])[C][C];105.0358:[c]1[c][c]c([c][c]1)[C]=O;111.0791:[C]1([C])C([C])([C])[C][C]O1;120.9805:[c]1[c]C(C([C][C]1[O])=O)=O;125.0124:[C]([C])O[C][C]C([C]=O)=O;141.051:C([C]([C][O])[C]([C])[C])([C]=O)=O;153.128:[c]([c])[c][C]1[C]C([C])([C])[C]([C])O1 244.109944372 CNP0330810 C15H16O3 91.0547:[C7H4+2H]+H+;95.0851:[C7H12-H]+;105.0358:[C7H4O]+H+;111.0791:[C7H12O-H]+;120.9805:[C6H2O3-H]+;125.0124:[C6H6O3-H]+;141.051:[C7H8O3]+H+;153.128:[C10H14O+2H]+H+ UHFFFAOYSA VICDYVFJMQPAHD 113.4847800162603 91.0547_351.5;95.0851_318.2;105.0358_155.4;111.0791_166.5;120.9805_407.0;125.0124_162.8;141.051_166.5;153.128_148.0 8 38 1182 1182_CNP0330810 1.0 0.9605019944488512 InChI=1S/C15H16O3/c1-18-15(17)12-11-14(16)10-6-5-9-13-7-3-2-4-8-13/h2-10H,11-12H2,1H3 348.0;612.0;1572.0;896.0;808.0;348.0 2 87.0422:[C]([C])C(=O)O[C];91.0547:[c]1[c][c][c]c([c]1)[C];105.0358:[C]([C]=[C][c][c])=[C][C]=O;111.0791:[C]([C]=[C])=[C]C([C][C])=O;125.0124:[C](=[C])C([C][C]C(=O)[O])=O;141.051:[C](=[C])C([C][C]C(=O)O[C])=O 244.109944372 CNP0264795 C15H16O3 87.0422:[C4H7O2]+;91.0547:[C7H6]+H+;105.0358:[C7H5O]+;111.0791:[C7H8O+2H]+H+;125.0124:[C6H6O3-H]+;141.051:[C7H9O3]+ UHFFFAOYSA RHJDGWCFESNSMW 109.00235754520716 87.0422_277.5;91.0547_351.5;105.0358_155.4;111.0791_166.5;125.0124_162.8;141.051_166.5 6 38 1182 1182_CNP0264795 0.0032670007220430754 0.9103132403924588 InChI=1S/C15H16O3/c1-9-5-4-6-10(2)14(17)15-13(12(16)7-9)11(3)8-18-15/h6,8H,1,4-5,7H2,2-3H3 1244.0;696.0;1244.0;696.0;1060.0;1044.0;2415.0 2 91.0547:[C]([C][C]=[C])C(=[C])[C];95.0851:[C]([C][C]=[C][C])[C]=[C];105.0358:[C]([C][C]=[C][C]=O)[C]=[C];109.1013:[C]([C][C]=[C][C])C(=[C])[C];111.0791:[C]([C][C])C(=[C])[C][C]=O;120.9805:[c]1[c]oc(c1[C]=O)[C]=O;125.0124:[C]([C])C(c([c][C]=O)o)=O 244.109944372 CNP0232663 C15H16O3 91.0547:[C7H9-2H]+;95.0851:[C7H10]+H+;105.0358:[C7H7O-2H]+;109.1013:[C8H12]+H+;111.0791:[C7H9O+H]+H+;120.9805:[C6HO3]+;125.0124:[C6H3O3+H]+H+ UHFFFAOYSA KELZYRMOEAISJM 103.30669783182728 91.0547_351.5;95.0851_318.2;105.0358_155.4;109.1013_181.3;111.0791_166.5;120.9805_407.0;125.0124_162.8 7 38 1182 1182_CNP0232663 0.003191076649317381 0.8867113922827006 InChI=1S/C15H16O3/c1-8-4-5-11-9(2)7-15(17)13(12(11)6-8)10(3)14(16)18-15/h4-6,9,17H,7H2,1-3H3 1668.0;696.0;1672.0;2396.0;2120.0;1404.0;796.0;1144.0 2 87.0422:[C]([C])[C][C]([O])[O];91.0547:[c]1[c]c([C])[c][c][c]1;95.0851:[c]([c][c][C])[c][C][C];105.0358:[C]1([C])[C][C]([C][c][c]1)[O];109.1013:[c]([C])[c][c][c][C]([C])[C];111.0791:[C]([C])[C][C]([C]=[C][C])[O];125.0124:C1([C])=[C]C([C])([O])OC1=O;141.051:[C][C]C1([C]=C([C])C(=O)O1)[O] 244.109944372 CNP0195899 C15H16O3 87.0422:[C4H7O2]+;91.0547:[C7H6]+H+;95.0851:[C7H9+H]+H+;105.0358:[C7H7O-2H]+;109.1013:[C8H10+2H]+H+;111.0791:[C7H10O]+H+;125.0124:[C6H6O3-H]+;141.051:[C7H7O3+H]+H+ UHFFFAOYSA PLJGICLYVCMFRO 100.62824729111416 87.0422_277.5;91.0547_351.5;95.0851_318.2;105.0358_155.4;109.1013_181.3;111.0791_166.5;125.0124_162.8;141.051_166.5 8 38 1182 1182_CNP0195899 0.0031776247021288863 0.8719212779462712 InChI=1S/C15H16O3/c1-4-15(2,3)14(18)13(17)10-12(16)11-8-6-5-7-9-11/h4-9H,1,10H2,2-3H3 1191.0;348.0;1191.0;1772.0;1672.0;696.0 2 91.0547:[c]1[c][c][c]c([c]1)[C];105.0358:[c]1[c][c][c]c([c]1)[C]=O;111.0791:[C](=[C])C([C])([C])C([C])=O;120.9805:[c]([c])C([C]C([C]=O)=O)=O;125.0124:[c]([c])C([C]C([C]=O)=O)=O;141.051:[C]([C]C(C([C]([C])[C])=O)=O)=O 244.109944372 CNP0329262 C15H16O3 91.0547:[C7H5+H]+H+;105.0358:[C7H5O]+;111.0791:[C7H9O+H]+H+;120.9805:[C6H3O3-2H]+;125.0124:[C6H3O3+H]+H+;141.051:[C7H8O3]+H+ UHFFFAOYSA RRZLVXQLSXTWPM 98.94979441922914 91.0547_351.5;105.0358_155.4;111.0791_166.5;120.9805_407.0;125.0124_162.8;141.051_166.5 6 38 1182 1182_CNP0329262 0.003124574267009367 0.8681568289209607 InChI=1S/C15H16O3/c1-18-15-13(16)9-12(10-14(15)17)8-7-11-5-3-2-4-6-11/h2-6,9-10,16-17H,7-8H2,1H3 1324.0;348.0;1772.0;2648.0;708.0;448.0 2 87.0422:c([c])([c]O[C])[O];91.0547:[c]1[c][c][c]c([c]1)[C];95.0851:[c]([c])c([c][c])[C][C];105.0358:[C]([C][c][c])[c][c][c][O];125.0124:[c]1[c]c(c(c([c]1)[O])[O])[O];141.051:[c]1[c]c(c(c([c]1)[O])O[C])[O] 244.109944372 CNP0144976 C15H16O3 87.0422:[C4H5O2+H]+H+;91.0547:[C7H7]+;95.0851:[C7H8+2H]+H+;105.0358:[C7H7O-2H]+;125.0124:[C6H4O3]+H+;141.051:[C7H7O3+H]+H+ UHFFFAOYSA UXZPELIPQAUZMK 98.52258674970936 87.0422_277.5;91.0547_351.5;95.0851_318.2;105.0358_155.4;125.0124_162.8;141.051_166.5 6 38 1182 1182_CNP0144976 0.0030975924644533626 0.8632510394980694 InChI=1S/C15H16O3/c1-9(2)7-8-12-13(16)10-5-3-4-6-11(10)14(17)15(12)18/h3-7,12,15,18H,8H2,1-2H3 1144.0;1256.0;1156.0;696.0;696.0;1772.0;1408.0 2 87.0422:[C]([C])([C]=O)[C][O];91.0547:[C]([C]=C([C])[C])[C][C];95.0851:[C]([C]=C([C])[C])[C][C];105.0358:[c]1[c][c][c]c([c]1)[C]=O;111.0791:[C]([C]=C([C])[C])[C][C]=O;120.9805:[c]1[c]C([C][C](C1=O)[O])=O;125.0124:[C]([C])[C]([C]=O)[C]([C]=O)[O] 244.109944372 CNP0311281 C15H16O3 87.0422:[C4H5O2+H]+H+;91.0547:[C7H9-2H]+;95.0851:[C7H9+H]+H+;105.0358:[C7H4O]+H+;111.0791:[C7H10O]+H+;120.9805:[C6H3O3-2H]+;125.0124:[C6H6O3-H]+ UHFFFAOYSA SIUGQQMOYSVTAT 97.96585431624644 87.0422_277.5;91.0547_351.5;95.0851_318.2;105.0358_155.4;111.0791_166.5;120.9805_407.0;125.0124_162.8 7 38 1182 1182_CNP0311281 0.0031246925446940573 0.8573982518518775 InChI=1S/C15H16O3/c1-11-14(17-2)10-13(18-15(11)16)9-8-12-6-4-3-5-7-12/h3-9,13H,10H2,1-2H3 1320.0;612.0;2032.0;1320.0;796.0;348.0 2 87.0422:[C]([C][C]O[C])[O];91.0547:[c]1[c][c][c]c([c]1)[C];105.0358:[c]([c])c([c])[C]=[C][C][O];111.0791:[C]([C])=C([C][C][C])O[C];125.0124:[C]1[C]C(=[C]C(=O)O1)O[C];141.051:C1([C])=C([C][C]OC1=O)O[C] 244.109944372 CNP0338903 C15H16O3 87.0422:[C4H6O2]+H+;91.0547:[C7H6]+H+;105.0358:[C7H6O-H]+;111.0791:[C7H10O]+H+;125.0124:[C6H6O3-H]+;141.051:[C7H9O3]+ UHFFFAOYSA CSMBYJHAWMUEKM 97.30165199773646 87.0422_277.5;91.0547_351.5;105.0358_155.4;111.0791_166.5;125.0124_162.8;141.051_166.5 6 38 1182 1182_CNP0338903 0.0030867326710839736 0.8533809998732005 InChI=1S/C15H16O3/c1-8-4-9-12(7-18-14(9)17)13(16)11-6-15(2,3)5-10(8)11/h4-5,11H,6-7H2,1-3H3 1492.0;696.0;1244.0;1144.0;1308.0;1856.0;1060.0 2 91.0547:C([C])(=[C])C(=[C])[C][C];95.0851:[C]1=[C]C([C])([C])[C][C]1;105.0358:[C]1=[C][C]([C])[C][C]1[C]=O;109.1013:C([C])(=[C])[C]=[C][C]([C])[C];111.0791:[C]([C]C([C])([C])[C])[C]=O;120.9805:C=1([C]OC([C]1)=O)C([C])=O;125.0124:C1([C])=C([C]OC1=O)[C]=O 244.109944372 CNP0318016 C15H16O3 91.0547:[C7H8-H]+;95.0851:[C7H10]+H+;105.0358:[C7H7O-2H]+;109.1013:[C8H11+H]+H+;111.0791:[C7H10O]+H+;120.9805:[C6H3O3-2H]+;125.0124:[C6H3O3+H]+H+ UHFFFAOYSA JEUTXODKWSFEIV 96.84575504066642 91.0547_351.5;95.0851_318.2;105.0358_155.4;109.1013_181.3;111.0791_166.5;120.9805_407.0;125.0124_162.8 7 38 1182 1182_CNP0318016 0.0031250971576441866 0.8488569965468651 InChI=1S/C15H16O3/c1-15(2)8-7-11-13(17)12(16)9-5-3-4-6-10(9)14(11)18-15/h3-6,11,14H,7-8H2,1-2H3 2384.0;1639.0;1516.0;696.0;796.0;2032.0;1504.0 2 91.0547:[c]1[c][c]c([c][c]1)[C];95.0851:[C]([C][C][C])[C]([C])[C];105.0358:[c]1[c][c]c([c][c]1)[C]=O;111.0791:[C]1[C][C][C]OC1([C])[C];120.9805:[c]1[c]C(C([C][C]1[O])=O)=O;125.0124:[C][C][C](C([C]=O)=O)[C][O];153.128:[c]([c])[c][C]1[C][C][C]C([C])([C])O1 244.109944372 CNP0085679 C15H16O3 91.0547:[C7H4+2H]+H+;95.0851:[C7H12-H]+;105.0358:[C7H4O]+H+;111.0791:[C7H12O-H]+;120.9805:[C6H2O3-H]+;125.0124:[C6H6O3-H]+;153.128:[C10H14O+2H]+H+ UHFFFAOYSA FGGFBHJNRSCDBK 96.33234951838442 91.0547_351.5;95.0851_318.2;105.0358_155.4;111.0791_166.5;120.9805_407.0;125.0124_162.8;153.128_148.0 7 38 1182 1182_CNP0085679 0.00316045840574432 0.8421999045764117 InChI=1S/C15H16O3/c16-13(10-9-12-5-2-1-3-6-12)11-14-7-4-8-15(17)18-14/h1-6,8-10,13-14,16H,7,11H2 1056.0;612.0;1772.0;1320.0;1244.0;348.0 2 87.0422:[C]([C][C]([C])[O])[O];91.0547:[c]1[c][c][c]c([c]1)[C];105.0358:[c]([c])c([c])[C]=[C][C][O];111.0791:[C]([C]=[C])[C][C][C]([C])[O];125.0124:[C](=[C])[C]([C][C]O[C]=O)[O];141.051:[C]1[C]=[C]C(=O)O[C]1[C][C][O] 244.109944372 CNP0182019 C15H16O3 87.0422:[C4H7O2]+;91.0547:[C7H6]+H+;105.0358:[C7H7O-2H]+;111.0791:[C7H10O]+H+;125.0124:[C6H7O3-2H]+;141.051:[C7H9O3]+ UHFFFAOYSA VKRJUPIDWSWXJZ 95.5768709005695 87.0422_277.5;91.0547_351.5;105.0358_155.4;111.0791_166.5;125.0124_162.8;141.051_166.5 6 38 1182 1182_CNP0182019 0.0030989427333613126 0.840155091360395 InChI=1S/C15H16O3/c1-8-4-9-12(7-18-14(9)17)13(16)11-6-15(2,3)5-10(8)11/h4H,5-7H2,1-3H3 1492.0;696.0;1244.0;1308.0;1308.0;2020.0;1060.0 2 91.0547:c([C])([c])c([C])[c][C];95.0851:[c]1[C]C([C])([C])[C][c]1;105.0358:[c]1[C][C]([C])[C]c1c=O;109.1013:c([C])([c])[c][C][C]([C])[C];111.0791:[c]([C]C([C])([C])[C])c=O;120.9805:c1([C]OC([c]1)=O)c([c])=O;125.0124:c1([c])c([C]OC1=O)c=O 244.109944372 CNP0180117 C15H16O3 91.0547:[C7H8-H]+;95.0851:[C7H10]+H+;105.0358:[C7H7O-2H]+;109.1013:[C8H12]+H+;111.0791:[C7H10O]+H+;120.9805:[C6H2O3-H]+;125.0124:[C6H3O3+H]+H+ UHFFFAOYSA LRDFOPNJXHWGGG 95.3448157225755 91.0547_351.5;95.0851_318.2;105.0358_155.4;109.1013_181.3;111.0791_166.5;120.9805_407.0;125.0124_162.8 7 38 1182 1182_CNP0180117 0.003918374476547123 0.8401147695121117 InChI=1S/C15H16O3/c1-10(2)7-8-17-13-9-14(16)18-12-6-4-5-11(3)15(12)13/h4-7,9H,8H2,1-3H3 708.0;808.0;696.0;1684.0;1672.0;1156.0 2 91.0547:[c]1[c][c][c][c]c1[C];105.0358:[c]1[c][c]c([c]c1[C])o;111.0791:[C]([C]=C([C])[C])O[c][c];120.9805:c1([c])[c]c([c]c(=O)o1)[O];125.0124:c1([c]c(=O)o[c][c]1)O[C];141.051:[C]([C]=[C][C])O[c][c]c(=O)o 244.109944372 CNP0211641 C15H16O3 91.0547:[C7H6]+H+;105.0358:[C7H6O-H]+;111.0791:[C7H10O]+H+;120.9805:[C6H2O3-H]+;125.0124:[C6H3O3+H]+H+;141.051:[C7H7O3+H]+H+ UHFFFAOYSA OADKBSPQYAJHHS 95.34023980649324 91.0547_351.5;105.0358_155.4;111.0791_166.5;120.9805_407.0;125.0124_162.8;141.051_166.5 6 38 1182 1182_CNP0211641 0.0030314689881267474 0.8396290468438458 InChI=1S/C15H16O3/c1-9(2)7-8-15-13(17)11-6-4-3-5-10(11)12(16)14(15)18-15/h3-7,12,14,16H,8H2,1-2H3 1144.0;1639.0;1416.0;696.0;696.0;1772.0;1408.0 2 87.0422:[C]1([C][O])[C]([C])O1;91.0547:[c]1[c][c][c]c([c]1)[C];95.0851:[C]([C]=C([C])[C])[C][C];105.0358:[c]1[c][c][c]c([c]1)[C]=O;111.0791:[C]([C]=C([C])[C])[C]1[C]O1;120.9805:[c]1[c][C]([C]2[C](C1=O)O2)[O];125.0124:[C]([C])C1([C]=O)[C]([C][O])O1 244.109944372 CNP0108472 C15H16O3 87.0422:[C4H5O2+H]+H+;91.0547:[C7H4+2H]+H+;95.0851:[C7H10]+H+;105.0358:[C7H4O]+H+;111.0791:[C7H10O]+H+;120.9805:[C6H3O3-2H]+;125.0124:[C6H6O3-H]+ UHFFFAOYSA XOJSFUHFZHGNKT 95.28511767633616 87.0422_277.5;91.0547_351.5;95.0851_318.2;105.0358_155.4;111.0791_166.5;120.9805_407.0;125.0124_162.8 7 38 1182 1182_CNP0108472 0.00311940676248058 0.8282790854217613 InChI=1S/C15H16O3/c1-6-8-4-11(8)14(3)9(6)5-10-7(2)12(16)17-15(10)13(14)18-15/h8-9,11,13H,1,4-5H2,2-3H3 1044.0;1392.0;1508.0;1244.0;696.0;1756.0 2 91.0547:C1(=[C])[C]2[C][C]2[C][C]1;95.0851:[C]1[C][C]1[C]([C])[C][C];109.1013:[C]12[C][C]1[C]([C])[C]([C])[C]2;120.9805:C1([C])=[C]C(=O)OC12[C]O2;125.0124:C1([C])=[C]C2([C]O2)OC1=O;141.051:[C]([C])C(=O)O[C]1[C]([C][C])O1 244.109944372 CNP0263043 C15H16O3 91.0547:[C7H7]+;95.0851:[C7H10]+H+;109.1013:[C8H10+2H]+H+;120.9805:[C6H3O3-2H]+;125.0124:[C6H4O3]+H+;141.051:[C7H7O3+H]+H+ UHFFFAOYSA ZKAVFYQAEVFXTE 93.99706980115786 91.0547_351.5;95.0851_318.2;109.1013_181.3;120.9805_407.0;125.0124_162.8;141.051_166.5 6 38 1182 1182_CNP0263043 0.0030713905856667298 0.8264871998697928 InChI=1S/C15H16O3/c1-4-15(2,3)14(18)13(17)10-12(16)11-8-6-5-7-9-11/h4-10,16H,1H2,2-3H3 1172.0;712.0;1191.0;1772.0;1672.0;696.0 2 91.0547:[c]1[c][c][c]c([c]1)[C];105.0358:[c]1[c][c][c]c([c]1)[C][O];111.0791:[C](=[C])C([C])([C])C([C])=O;120.9805:[c]([c])C(=[C]C([C]=O)=O)[O];125.0124:[c]([c])C(=[C]C([C]=O)=O)[O];141.051:[C](=[C]C(C([C]([C])[C])=O)=O)[O] 244.109944372 CNP0262868 C15H16O3 91.0547:[C7H4+2H]+H+;105.0358:[C7H6O-H]+;111.0791:[C7H9O+H]+H+;120.9805:[C6H3O3-2H]+;125.0124:[C6H3O3+H]+H+;141.051:[C7H8O3]+H+ UHFFFAOYSA PJGXSGJFZMMTHH 93.7937180634784 91.0547_351.5;105.0358_155.4;111.0791_166.5;120.9805_407.0;125.0124_162.8;141.051_166.5 6 38 1182 1182_CNP0262868 0.003014036561964387 0.8258194394053784 InChI=1S/C15H16O3/c1-8-6-5-7-10-11(8)13-12(14(16)18-10)15(3,4)9(2)17-13/h5-7,9H,1-4H3 708.0;1416.0;808.0;696.0;1932.0;1156.0 2 91.0547:[c]1[c][c][c][c]c1[C];95.0851:[C]([C])C([C])([C])[c][c];105.0358:[c]1[c][c]c([c]c1[C])o;111.0791:[C]1([C])C([C])([C])[c][c]O1;120.9805:c1([c])[c]c([c]c(=O)o1)[O];141.051:[c]1c(c(=O)o)C([C])([C])[C]O1 244.109944372 CNP0238243 C15H16O3 91.0547:[C7H6]+H+;95.0851:[C7H10]+H+;105.0358:[C7H6O-H]+;111.0791:[C7H10O]+H+;120.9805:[C6HO3]+;141.051:[C7H7O3+H]+H+ UHFFFAOYSA KMPYSZADDJCSEJ 93.71793741407078 91.0547_351.5;95.0851_318.2;105.0358_155.4;111.0791_166.5;120.9805_407.0;141.051_166.5 6 38 1182 1182_CNP0238243 0.003018706894669368 0.8235629507299518 InChI=1S/C15H16O3/c16-15-10-14-9-13(18-15)8-12(17-14)7-6-11-4-2-1-3-5-11/h1-7,12-14H,8-10H2 1756.0;612.0;2032.0;1156.0;1244.0;348.0 2 87.0422:[C]([C])OC([C])=O;91.0547:[c]1[c][c][c]c([c]1)[C];105.0358:[c]([c])c([c])[C]=[C][C][O];111.0791:[C](=[C])[C]1[C][C][C][C]O1;125.0124:[C]1[C][C]([C]C(=O)O1)O[C];141.051:[C]1[C][C]2[C][C]([C]C(=O)O2)O1 244.109944372 CNP0296817 C15H16O3 87.0422:[C4H5O2+H]+H+;91.0547:[C7H6]+H+;105.0358:[C7H6O-H]+;111.0791:[C7H9O+H]+H+;125.0124:[C6H7O3-2H]+;141.051:[C7H9O3]+ UHFFFAOYSA YFBYLKAKTMYKNB 93.4618602931308 87.0422_277.5;91.0547_351.5;105.0358_155.4;111.0791_166.5;125.0124_162.8;141.051_166.5 6 38 1182 1182_CNP0296817 0.0030681416603661592 0.7840206120267612 InChI=1S/C15H16O3/c1-6-8-4-9(8)15(3)5-10(16)11-7(2)14(17)18-13(11)12(6)15/h8-9,12-13H,1,4-5H2,2-3H3 1044.0;1492.0;1492.0;1492.0;1244.0;696.0 2 91.0547:C1(=[C])[C]2[C][C]2[C][C]1;95.0851:[C](=[C])[C][C]([C])[C][C];109.1013:[C](=[C])[C][C]([C])[C]([C])[C];111.0791:[C]([C])([C])[C]([C])[C][C]=O;120.9805:C([C])(C1=[C]C(=O)O[C]1)=O;125.0124:C1([C])=C([C]=O)[C]OC1=O 244.109944372 CNP0078620 C15H16O3 91.0547:[C7H7]+;95.0851:[C7H9+H]+H+;109.1013:[C8H11+H]+H+;111.0791:[C7H9O+H]+H+;120.9805:[C6H3O3-2H]+;125.0124:[C6H4O3]+H+ UHFFFAOYSA WQYDDKKOUFICFB 88.97440668407076 91.0547_351.5;95.0851_318.2;109.1013_181.3;111.0791_166.5;120.9805_407.0;125.0124_162.8 6 38 1182 1182_CNP0078620 0.0030396897681453246 0.7806528336868273 InChI=1S/C15H16O3/c1-8-7-18-14-11(8)6-15(3)9(2)4-10(16)5-12(15)13(14)17/h5,7,9H,4,6H2,1-3H3 2151.0;1392.0;1244.0;1392.0;1592.0;2020.0;2151.0 2 95.0851:[C]([C])C([C])([C])[C]=[C];105.0358:[C]1[C]C([C]=[C][C]1[C])=O;109.1013:[C]([C])([C])C([C])([C])[C]=[C];111.0791:[C]([C])[C]([C])[C]=[C][C]=O;120.9805:[C]([C]=[C]C([c]o[c])=O)=O;125.0124:C([C])([C]=[C]C([c]o)=O)=O;153.128:c([C])([c]o)[c][C][C]([C])[C]([C])[C] 244.109944372 CNP0425899 C15H16O3 95.0851:[C7H10]+H+;105.0358:[C7H7O-2H]+;109.1013:[C8H12]+H+;111.0791:[C7H8O+2H]+H+;120.9805:[C6H2O3-H]+;125.0124:[C6H3O3+H]+H+;153.128:[C10H15O+H]+H+ UHFFFAOYSA RQQZTSDDGPRUER 88.59221510001983 95.0851_318.2;105.0358_155.4;109.1013_181.3;111.0791_166.5;120.9805_407.0;125.0124_162.8;153.128_148.0 7 38 1182 1182_CNP0425899 0.0029766758712993914 0.7770336963920415 InChI=1S/C15H16O3/c1-8-5-6-9(2)12-10(8)7-11(15(3,4)18)13(16)14(12)17/h5-7,18H,1-4H3 1508.0;1144.0;2384.0;2020.0;2120.0;1044.0;696.0 2 87.0422:[C]([C][C]([C])[O])=O;91.0547:[c]1[c][c][c][c]c1[C];95.0851:[c]([c]c([C])[c])[c][C];105.0358:[c]([C])[c]c([c][C])[C]=O;111.0791:[c]([C]=[C]C([C])([C])[O])[c];125.0124:C(=[C])(C([C]=O)=O)[C]([C])[O];141.051:C(=[C])(C([C]=O)=O)C([C])([C])[O] 244.109944372 CNP0311590 C15H16O3 87.0422:[C4H4O2+2H]+H+;91.0547:[C7H5+H]+H+;95.0851:[C7H8+2H]+H+;105.0358:[C7H6O-H]+;111.0791:[C7H8O+2H]+H+;125.0124:[C6H5O3]+;141.051:[C7H8O3]+H+ UHFFFAOYSA TYIWPAAARMXKSH 88.18149810027242 87.0422_277.5;91.0547_351.5;95.0851_318.2;105.0358_155.4;111.0791_166.5;125.0124_162.8;141.051_166.5 7 38 1182 1182_CNP0311590 0.0029640666640138365 0.7675646065832202 InChI=1S/C15H16O3/c16-12-7-4-8-13(17)15(12)14(18)10-9-11-5-2-1-3-6-11/h1-3,5-6,16H,4,7-10H2 348.0;1772.0;1772.0;1044.0;448.0 2 91.0547:[c]1[c][c][c]c([c]1)[C];95.0851:[c]([c])c([c][c])[C][C];105.0358:[c]([c])c([c])[C][C][C]=O;125.0124:[C]([C])C(C(=[C][O])[C]=O)=O;141.051:[C]1[C][C]C(C(=C1[O])[C]=O)=O 244.109944372 CNP0320520 C15H16O3 91.0547:[C7H7]+;95.0851:[C7H8+2H]+H+;105.0358:[C7H7O-2H]+;125.0124:[C6H5O3]+;141.051:[C7H7O3+H]+H+ UHFFFAOYSA XWEVHMSPHBTKNY 87.10690052636413 91.0547_351.5;95.0851_318.2;105.0358_155.4;125.0124_162.8;141.051_166.5 5 38 1182 1182_CNP0320520 0.003000302303881076 0.7675646065832202 InChI=1S/C15H16O3/c16-12-7-4-8-13(17)15(12)14(18)10-9-11-5-2-1-3-6-11/h1-3,5-6,15H,4,7-10H2 348.0;1772.0;1772.0;1044.0;448.0 2 91.0547:[c]1[c][c][c]c([c]1)[C];95.0851:[c]([c])c([c][c])[C][C];105.0358:[c]([c])c([c])[C][C][C]=O;125.0124:[C]([C])C([C]([C]=O)[C]=O)=O;141.051:[C]1[C][C]C([C](C1=O)[C]=O)=O 244.109944372 CNP0347505 C15H16O3 91.0547:[C7H7]+;95.0851:[C7H8+2H]+H+;105.0358:[C7H7O-2H]+;125.0124:[C6H5O3]+;141.051:[C7H7O3+H]+H+ UHFFFAOYSA ZUQGGYYTTZREMA 87.10690052636413 91.0547_351.5;95.0851_318.2;105.0358_155.4;125.0124_162.8;141.051_166.5 5 38 1182 1182_CNP0347505 0.002943952379355091 0.7619656762795723 InChI=1S/C15H16O3/c1-4-5-6-7-11-10(3)13(16)12-9(2)8-18-15(12)14(11)17/h4-5,8H,6-7H2,1-3H3 1244.0;1144.0;2515.0;696.0;1060.0;1044.0 2 91.0547:[C](=[C])[C][C][C]=[C][C];95.0851:[C](=[C])[C][C][C]=[C][C];105.0358:c([C])([c])[c]C([C][C])=O;109.1013:[C]([C])=[C][C][C][C]=[C][C];111.0791:[C]([C])=[C][C][C][C][C]=O;120.9805:[c]1[c]oc(c1[C]=O)[C]=O 244.109944372 CNP0262478 C15H16O3 91.0547:[C7H9-2H]+;95.0851:[C7H9+H]+H+;105.0358:[C7H7O-2H]+;109.1013:[C8H12]+H+;111.0791:[C7H9O+H]+H+;120.9805:[C6HO3]+ UHFFFAOYSA GKCCDKCMOMUYMA 86.47150715252828 91.0547_351.5;95.0851_318.2;105.0358_155.4;109.1013_181.3;111.0791_166.5;120.9805_407.0 6 38 1182 1182_CNP0262478 0.00292680853387992 0.7496226416606273 InChI=1S/C15H16O3/c1-7-4-5-10-9(3)13(16)15-12(8(2)6-18-15)14(17)11(7)10/h6,9-10H,4-5H2,1-3H3 1244.0;1144.0;2020.0;696.0;1592.0;1044.0 2 91.0547:[C]1[C][C]=[C][C]1[C][C];95.0851:[C]1[C][C]=[C][C]1[C][C];105.0358:[C]([C])=[C]C([c][c][C])=O;109.1013:[C]1[C]C([C])=[C][C]1[C][C];111.0791:[C]([C])=C([C][C][C])[C]=O;120.9805:[c]1[c]oc(c1[C]=O)[C]=O 244.109944372 CNP0322719 C15H16O3 91.0547:[C7H9-2H]+;95.0851:[C7H9+H]+H+;105.0358:[C7H6O-H]+;109.1013:[C8H12]+H+;111.0791:[C7H8O+2H]+H+;120.9805:[C6HO3]+ UHFFFAOYSA JREPATBWOYVYLR 85.07076058406422 91.0547_351.5;95.0851_318.2;105.0358_155.4;109.1013_181.3;111.0791_166.5;120.9805_407.0 6 38 1182 1182_CNP0322719 0.0029237563407176143 0.7474265285886261 InChI=1S/C15H16O3/c1-8-4-5-11-9(2)7-15(17)13(12(11)6-8)10(3)14(16)18-15/h4-7,10,13,17H,1-3H3 1768.0;696.0;2020.0;2032.0;1404.0;1920.0;1144.0 2 87.0422:[C]([C])=[C][C]([O])[O];91.0547:[c]1[c]c([C])[c][c][c]1;95.0851:[c]([C])[c][c][C][C][C];105.0358:C1([C])=[C][C]([C][c][c]1)[O];111.0791:[C]([C])=[C][C]([C][C][C])[O];125.0124:C([C])(=[C][C]([O])O[C]=O)[c];141.051:[C]=[C]C1([C][C]([C])C(=O)O1)[O] 244.109944372 CNP0324687 C15H16O3 87.0422:[C4H5O2+H]+H+;91.0547:[C7H6]+H+;95.0851:[C7H9+H]+H+;105.0358:[C7H6O-H]+;111.0791:[C7H10O]+H+;125.0124:[C6H5O3]+;141.051:[C7H7O3+H]+H+ UHFFFAOYSA MBTLCIPIGUKEFI 84.82153517519733 87.0422_277.5;91.0547_351.5;95.0851_318.2;105.0358_155.4;111.0791_166.5;125.0124_162.8;141.051_166.5 7 38 1182 1182_CNP0324687 0.002934421000103663 0.7458446538820727 InChI=1S/C10H16N2O5/c1-17-9-6(11)2-10(16,5-13)3-7(9)12-4-8(14)15/h13,16H,2-5,11H2,1H3,(H,14,15) 796.0;1308.0;1309.0;1244.0;1044.0 2 87.0422:C([C])([C])([C][O])[O];111.0791:C([C])(=C([C][C])O[C])[N];125.0124:[C]([C][C][O])=N[C]C(=O)[O];141.051:[C]([C][C]([C])[O])=N[C]C(=O)[O];169.0472:C([C][C][O])([C]O[C])=N[C]C(=O)[O] 244.105921612 CNP0224910 C10H16N2O5 87.0422:[C4H8O2-H]+;111.0791:[C6H9NO]+;125.0124:[C5H5NO3-2H]+;141.051:[C6H7NO3]+;169.0472:[C7H7NO4]+ UHFFFAOYSA KYCBIRYKYQCBFO 84.64201647211083 87.0422_277.5;111.0791_166.5;125.0124_162.8;141.051_166.5;169.0472_192.4 5 38 1182 1182_CNP0224910 0.002880908319625934 0.7392347491283344 InChI=1S/C15H16O3/c1-7-4-5-10-8(2)6-11(16)13-9(3)15(17)18-14(13)12(7)10/h4-5,11,13-14,16H,3,6H2,1-2H3 1144.0;1592.0;2032.0;1756.0;796.0;696.0 2 91.0547:[C]1=[C][C]=[C]C1=[C][C];95.0851:[C]([C])=[C][C]=C([C])[C];105.0358:C([C])([C])=C([C][C])[C][O];111.0791:C([C])([C][C]([C])[O])=[C][C];125.0124:C1(=[C])[C]([C][O])[C]OC1=O;141.051:C1(=[C])[C]([C]([C])[O])[C]OC1=O 244.109944372 CNP0181955 C15H16O3 91.0547:[C7H5+H]+H+;95.0851:[C7H8+2H]+H+;105.0358:[C7H6O-H]+;111.0791:[C7H9O+H]+H+;125.0124:[C6H6O3-H]+;141.051:[C7H8O3]+H+ UHFFFAOYSA GAUDROBKOKWPEH 83.8918928852044 91.0547_351.5;95.0851_318.2;105.0358_155.4;111.0791_166.5;125.0124_162.8;141.051_166.5 6 38 1182 1182_CNP0181955 0.002945282653135651 0.7368994037929039 InChI=1S/C15H16O3/c1-9-4-3-5-11-7-13(18-15(11)16)14-10(2)8-17-12(14)6-9/h3-5,8-9,13H,6-7H2,1-2H3 1756.0;1244.0;1604.0;1672.0;2515.0;2051.0;2151.0 2 95.0851:[C](=[C][C]=[C][C])[C][C];105.0358:[C][C]c1[c]c([C])[c]o1;109.1013:[C](=[C][C]=[C][C][C])[C][C];111.0791:[C](=[C])[C]([C])[C][c]o[c];120.9805:[C]1[C][C]([c][c]o)OC1=O;125.0124:c([C])([c]o)[c][C]O[C]=O;141.051:c([C])([c]o)[c][C]([C])O[C]=O 244.109944372 CNP0261307 C15H16O3 95.0851:[C7H9+H]+H+;105.0358:[C7H7O-2H]+;109.1013:[C8H10+2H]+H+;111.0791:[C7H9O+H]+H+;120.9805:[C6H3O3-2H]+;125.0124:[C6H5O3]+;141.051:[C7H7O3+H]+H+ UHFFFAOYSA ZJTDAKVMLPHOPD 83.62686673355107 95.0851_318.2;105.0358_155.4;109.1013_181.3;111.0791_166.5;120.9805_407.0;125.0124_162.8;141.051_166.5 7 38 1182 1182_CNP0261307 0.002905522300054171 0.7263828374687877 InChI=1S/C15H16O3/c1-9-13(16)8-7-11-10-5-3-2-4-6-12(10)15(17)18-14(9)11/h7-8,16H,2-6H2,1H3 1868.0;1268.0;696.0;808.0;1651.0;1604.0;1920.0 2 87.0422:[C]([C])[c]c(=O)o;91.0547:[c]1[c][c][c]c([C])[c]1;95.0851:[C]1[C][C][C][c][c][C]1;105.0358:[c]1[c][c][c]c([C])c1[O];109.1013:[C]1[C][C][C]c([c][C]1)[c];111.0791:[C]([C])[c]c([C][C])c=O;125.0124:c([C])(c([c])[O])[c]oc=O 244.109944372 CNP0232985 C15H16O3 87.0422:[C4H4O2+2H]+H+;91.0547:[C7H4+2H]+H+;95.0851:[C7H10]+H+;105.0358:[C7H6O-H]+;109.1013:[C8H10+2H]+H+;111.0791:[C7H8O+2H]+H+;125.0124:[C6H5O3]+ UHFFFAOYSA SWBDIHXOLXVPJG 82.43339651773233 87.0422_277.5;91.0547_351.5;95.0851_318.2;105.0358_155.4;109.1013_181.3;111.0791_166.5;125.0124_162.8 7 38 1182 1182_CNP0232985 0.0028754196430093143 0.726029084937583 InChI=1S/C15H16O3/c1-8-9-4-5-18-14(17)11(9)6-10-12(8)7-15(2,3)13(10)16/h6H,4-5,7H2,1-3H3 2384.0;2032.0;2032.0;1920.0;1672.0;2020.0;2020.0;2020.0 2 87.0422:[C]([C][c])O[C]=O;91.0547:[C][C]c([c][C])[c][c];95.0851:[c]([C])[c][C][C]([C])[C];105.0358:c1([c])[c][C][C]([C])C1=O;109.1013:c([C])([c])[c][C][C]([C])[C];111.0791:[c]([c])C(C([C])([C])[C])=O;125.0124:[c]([c][c]C(=O)O[C])[C]=O;153.128:[C]([C][c]c([C])[c][C][C]([C])[C])[O] 244.109944372 CNP0331261 C15H16O3 87.0422:[C4H4O2+2H]+H+;91.0547:[C7H8-H]+;95.0851:[C7H11]+;105.0358:[C7H6O-H]+;109.1013:[C8H11+H]+H+;111.0791:[C7H9O+H]+H+;125.0124:[C6H3O3+H]+H+;153.128:[C10H15O+H]+H+ UHFFFAOYSA VUAIYBIBQXIJKV 82.39325098954838 87.0422_277.5;91.0547_351.5;95.0851_318.2;105.0358_155.4;109.1013_181.3;111.0791_166.5;125.0124_162.8;153.128_148.0 8 38 1182 1182_CNP0331261 0.0029629949164141326 0.7250264808792227 InChI=1S/C15H16O3/c1-8-4-5-9(2)12-7-15(17)13(6-11(8)12)10(3)14(16)18-15/h4-5,17H,6-7H2,1-3H3 1768.0;1144.0;2120.0;2120.0;796.0;696.0 2 87.0422:[C]([C])C([C])([O])[O];91.0547:[c]1[c][c][c][c]c1[C];95.0851:c([C])([c])c([C])[c][C];109.1013:[c]([C])c([C])c([C])[c][C];125.0124:C1([C])=C([C])[C]([O])OC1=O;141.051:C1([C])=C([C])C([C])([O])OC1=O 244.109944372 CNP0236321 C15H16O3 87.0422:[C4H5O2+H]+H+;91.0547:[C7H5+H]+H+;95.0851:[C7H8+2H]+H+;109.1013:[C8H10+2H]+H+;125.0124:[C6H6O3-H]+;141.051:[C7H8O3]+H+ UHFFFAOYSA DVZUGUCJUJYKHS 82.27947068854195 87.0422_277.5;91.0547_351.5;95.0851_318.2;109.1013_181.3;125.0124_162.8;141.051_166.5 6 38 1182 1182_CNP0236321 0.0028780180032382365 0.7213501992593436 InChI=1S/C15H16O3/c1-15(2)8-7-11-12(16)9-5-3-4-6-10(9)13(17)14(11)18-15/h3-6,11,14H,7-8H2,1-2H3 1639.0;1516.0;696.0;796.0;2032.0;1504.0 2 91.0547:[c]1[c][c][c]c([c]1)[C];95.0851:[C]([C][C][C])[C]([C])[C];105.0358:[c]1[c][c][c]c([c]1)[C]=O;111.0791:[C]1[C][C][C]OC1([C])[C];120.9805:[c]1[c]C([C][C](C1=O)[O])=O;125.0124:[C][C][C]([C]=O)[C]([C]=O)[O] 244.109944372 CNP0139736 C15H16O3 91.0547:[C7H4+2H]+H+;95.0851:[C7H12-H]+;105.0358:[C7H4O]+H+;111.0791:[C7H12O-H]+;120.9805:[C6H2O3-H]+;125.0124:[C6H6O3-H]+ UHFFFAOYSA QVKVZFPTZFLMOU 81.86226867763214 91.0547_351.5;95.0851_318.2;105.0358_155.4;111.0791_166.5;120.9805_407.0;125.0124_162.8 6 38 1182 1182_CNP0139736 0.0029011295582784882 0.7148417121479079 InChI=1S/C15H16O3/c1-10(2)8-9-12-14(17-3)11-6-4-5-7-13(11)18-15(12)16/h4-8H,9H2,1-3H3 1156.0;1256.0;1332.0;1072.0;1772.0;1420.0 2 91.0547:[C]([C]=C([C])[C])[c][c];95.0851:[C]([C]=C([C])[C])[c][c];105.0358:[c]1[c][c]c([c][c]1)[c][O];111.0791:[C]([C]=C([C])[C])[c]c=O;120.9805:[c]1[c]c([c]c(=O)o1)O[C];125.0124:[C]([C])c([c]O[C])c(=O)o 244.109944372 CNP0315904 C15H16O3 91.0547:[C7H8-H]+;95.0851:[C7H8+2H]+H+;105.0358:[C7H4O]+H+;111.0791:[C7H9O+H]+H+;120.9805:[C6H3O3-2H]+;125.0124:[C6H6O3-H]+ UHFFFAOYSA OZPSELDHIUVUJA 81.1236544495522 91.0547_351.5;95.0851_318.2;105.0358_155.4;111.0791_166.5;120.9805_407.0;125.0124_162.8 6 38 1182 1182_CNP0315904 0.0028284927164112118 0.7119272685469312 InChI=1S/C15H16O3/c1-5-15(2,3)12-8-10-6-7-11(17-4)9-13(10)18-14(12)16/h5-9H,1H2,2-4H3 2396.0;1915.0;696.0;808.0;1651.0;1072.0;2184.0 2 87.0422:[c]([c][c]o)O[C];91.0547:[C](=[C])C([C])([C])[c][c];95.0851:[C](=[C])C([C])([C])[c][c];105.0358:[c]1[c][c][c][c]c1O[C];109.1013:[C](=[C])C([C])([C])c([c])[c];111.0791:[C](=[C])C([C])([C])[c]c=O;125.0124:c([c])([c][c]oc=O)O[C] 244.109944372 CNP0151467 C15H16O3 87.0422:[C4H4O2+2H]+H+;91.0547:[C7H9-2H]+;95.0851:[C7H10]+H+;105.0358:[C7H6O-H]+;109.1013:[C8H10+2H]+H+;111.0791:[C7H9O+H]+H+;125.0124:[C6H5O3]+ UHFFFAOYSA BTXKAWICQLJRID 80.79290945862556 87.0422_277.5;91.0547_351.5;95.0851_318.2;105.0358_155.4;109.1013_181.3;111.0791_166.5;125.0124_162.8 7 38 1182 1182_CNP0151467 0.002828364943080443 0.7090858585786436 InChI=1S/C15H16O3/c1-9-4-3-5-15(2)7-13-10(6-12(9)15)11(8-16)14(17)18-13/h4,6-7,16H,3,5,8H2,1-2H3 1408.0;1508.0;1060.0;1768.0;696.0;1756.0 2 91.0547:[C]=1[C][C][C]([C])[C][C]1;95.0851:[C]=1[C][C][C]([C])[C][C]1;109.1013:[C]=1[C][C][C]([C])[C]C1[C];111.0791:[C][C][C][C]([C])[C]=[C][O];125.0124:C1([C][O])=[C]C(=[C])OC1=O;141.051:[C]([C][O])C(=O)O[C]=[C][C][C] 244.109944372 CNP0073576 C15H16O3 91.0547:[C7H8-H]+;95.0851:[C7H8+2H]+H+;109.1013:[C8H11+H]+H+;111.0791:[C7H9O+H]+H+;125.0124:[C6H4O3]+H+;141.051:[C7H7O3+H]+H+ UHFFFAOYSA OHGVSCLRXBJPHP 80.47045267343843 91.0547_351.5;95.0851_318.2;109.1013_181.3;111.0791_166.5;125.0124_162.8;141.051_166.5 6 38 1182 1182_CNP0073576 0.0028373396373083896 0.7043167913804338 InChI=1S/C15H16O3/c1-10(2)3-4-11-5-7-14(16)13-9-18-15(17)8-6-12(11)13/h3,5-8,16H,4,9H2,1-2H3 2396.0;1672.0;1224.0;1044.0;1324.0;1572.0;2384.0 2 87.0422:[c]([C][O])c([c])[O];91.0547:[C]([C]=[C][C])[c][c][c];95.0851:[C]([C]=C([C])[C])[c][c];105.0358:[c]1[c]c([C])[c][c]c1[O];109.1013:[C]([C]=C([C])[C])[c][c][c];125.0124:[C](=[C])C(=O)O[C][c][c][O];141.051:[C](=[C])C(=O)O[C][c]c([c])[O] 244.109944372 CNP0116152 C15H16O3 87.0422:[C4H4O2+2H]+H+;91.0547:[C7H8-H]+;95.0851:[C7H10]+H+;105.0358:[C7H5O]+;109.1013:[C8H11+H]+H+;125.0124:[C6H5O3]+;141.051:[C7H6O3+2H]+H+ UHFFFAOYSA IYXDBCJKVRFOBV 79.92923613156682 87.0422_277.5;91.0547_351.5;95.0851_318.2;105.0358_155.4;109.1013_181.3;125.0124_162.8;141.051_166.5 7 38 1182 1182_CNP0116152 0.0028353239562375686 0.7030173966289555 InChI=1S/C15H16O3/c1-7(2)9-5-12(16)11-6-18-15-13(11)10(9)4-8(3)14(15)17/h4,6-7,9,17H,5H2,1-3H3 2284.0;2184.0;2315.0;2184.0;2184.0;2020.0;2120.0 2 95.0851:[C]([C])([C])[C]([C])[c][c];105.0358:[c]([C])c([c][c][c][c])[O];109.1013:[C]([C])([C])[C][c][c][c][C];111.0791:[C]([C])([C])[C]([C][C]=O)[c];120.9805:c1([c]oc([c]1)[c][O])[C]=O;125.0124:c1([c]oc([c]1)[c][O])[C]=O;153.128:[C]([C])([C])[C]([C])[c][c]c([C])[c][O] 244.109944372 CNP0170056 C15H16O3 95.0851:[C7H11]+;105.0358:[C7H5O]+;109.1013:[C8H12]+H+;111.0791:[C7H10O]+H+;120.9805:[C6H2O3-H]+;125.0124:[C6H2O3+2H]+H+;153.128:[C10H15O+H]+H+ UHFFFAOYSA YZLPKNSDAQJRQW 79.78177460404103 95.0851_318.2;105.0358_155.4;109.1013_181.3;111.0791_166.5;120.9805_407.0;125.0124_162.8;153.128_148.0 7 38 1182 1182_CNP0170056 0.002826869567329014 0.7014771426373184 InChI=1S/C10H16N2O5/c1-5(13)12-6-2-16-10-7(3-17-9(6)10)15-4-8(11)14/h6-7,9-10H,2-4H2,1H3,(H2,11,14)(H,12,13) 696.0;908.0;1268.0;753.0 2 87.0422:C([C]O[C])(=[N])[O];111.0791:[C]([C])=N[C]1[C]O[C][C]1;141.051:[C]1[C]O[C]2[C]([C]O[C]12)O[C];169.0472:[C]1([C]O[C]2[C]([C]O[C]12)[O])N=[C][O] 244.105921612 CNP0037472 C10H16N2O5 87.0422:[C3H5NO2]+;111.0791:[C6H6NO+2H]+H+;141.051:[C7H10O3-H]+;169.0472:[C7H9NO4-2H]+ UHFFFAOYSA VVSZIIUXNFMVAR 79.60697921863093 87.0422_277.5;111.0791_166.5;141.051_166.5;169.0472_192.4 4 38 1182 1182_CNP0037472 0.002787982932915149 0.694108627577594 InChI=1S/C15H16O3/c1-6-15(5)11(8(2)3)12(16)10-9(4)7-18-13(10)14(15)17/h6-7,11H,1-2H2,3-5H3 1244.0;1144.0;696.0;1144.0;1044.0 2 91.0547:[C](=[C])[C]([C])[C][C]=[C];95.0851:[C](=[C])[C]([C])[C][C]=[C];109.1013:[C](=[C])[C]([C])[C]C(=[C])[C];111.0791:C(=[C])([C])[C]([C]=O)[C][C];120.9805:[c]1[c]oc(c1[C]=O)[C]=O 244.109944372 CNP0132885 C15H16O3 91.0547:[C7H9-2H]+;95.0851:[C7H9+H]+H+;109.1013:[C8H12]+H+;111.0791:[C7H9O+H]+H+;120.9805:[C6HO3]+ UHFFFAOYSA RLWUPZZWFFGPKU 78.7707649080316 91.0547_351.5;95.0851_318.2;109.1013_181.3;111.0791_166.5;120.9805_407.0 5 38 1182 1182_CNP0132885 0.002806464410640617 0.6885669627065032 InChI=1S/C15H16O3/c1-9-4-3-5-11-7-13(18-15(11)16)14-10(2)8-17-12(14)6-9/h4,7-8,13H,3,5-6H2,1-2H3 2132.0;1756.0;1408.0;1604.0;1672.0;2151.0;2051.0 2 87.0422:[C]([C])[C]C(=O)[O];95.0851:[C]([C][C][C]=[C])=[C][C];105.0358:[C][C]c1[c]c([C])[c]o1;109.1013:[C]([C][C][C]=[C][C])=[C][C];111.0791:[C]([C])=C([C])[C][c]o[c];120.9805:[C]1=[C][C]([c][c]o)OC1=O;125.0124:c([C])([c]o)[c][C]O[C]=O 244.109944372 CNP0185184 C15H16O3 87.0422:[C4H4O2+2H]+H+;95.0851:[C7H9+H]+H+;105.0358:[C7H6O-H]+;109.1013:[C8H10+2H]+H+;111.0791:[C7H9O+H]+H+;120.9805:[C6H2O3-H]+;125.0124:[C6H5O3]+ UHFFFAOYSA LWCKQMHMTSRRAA 78.14187028921202 87.0422_277.5;95.0851_318.2;105.0358_155.4;109.1013_181.3;111.0791_166.5;120.9805_407.0;125.0124_162.8 7 38 1182 1182_CNP0185184 0.0028538677054928776 0.6805931839727474 InChI=1S/C15H16O3/c1-8-10-4-6-15(3)7-5-11(16)9(2)12(15)13(10)18-14(8)17/h4-8,10,13H,1-3H3 1756.0;1492.0;1392.0;1044.0;1756.0;1616.0;1392.0 2 87.0422:[C]([C])C(=O)O[C];91.0547:[C](=[C][C])[C]([C])[C]=[C];95.0851:[C](=[C][C][C][C])[C][C];105.0358:[C]1=[C]C([C]=[C][C]1[C])=O;109.1013:[C](=[C][C][C][C])[C]([C])[C];111.0791:[C]=[C][C]([C]([C])[C]=O)[C];125.0124:C([C])([C]=O)=[C][C]O[C]=O 244.109944372 CNP0318476 C15H16O3 87.0422:[C4H5O2+H]+H+;91.0547:[C7H8-H]+;95.0851:[C7H10]+H+;105.0358:[C7H5O]+;109.1013:[C8H11+H]+H+;111.0791:[C7H8O+2H]+H+;125.0124:[C6H4O3]+H+ UHFFFAOYSA ZEGCVEWSCPBQRU 77.23696776371341 87.0422_277.5;91.0547_351.5;95.0851_318.2;105.0358_155.4;109.1013_181.3;111.0791_166.5;125.0124_162.8 7 38 1182 1182_CNP0318476 0.00285433891226559 0.676424487474764 InChI=1S/C15H16O3/c1-8-4-6-11-10(3)14(16)18-13(11)15(17)9(2)5-7-12(8)15/h5,7,11,13,17H,2-4,6H2,1H3 1392.0;1144.0;1044.0;1616.0;1392.0;1492.0 2 91.0547:[C](=[C][C]=[C])[C]=[C][C];95.0851:[C][C]C([C])=[C][C]=[C];105.0358:[C]1=[C]C(=[C])[C](C1=[C])[O];111.0791:[C]([C])[C](C(=[C])[C]=O)[C];125.0124:C1(=[C])[C][C]([C][O])OC1=O;141.051:C1(=[C])[C]([C])[C]([C][O])OC1=O 244.109944372 CNP0158688 C15H16O3 91.0547:[C7H7]+;95.0851:[C7H9+H]+H+;105.0358:[C7H5O]+;111.0791:[C7H8O+2H]+H+;125.0124:[C6H5O3]+;141.051:[C7H7O3+H]+H+ UHFFFAOYSA FRVKBFCCNPHLBB 76.76388415868522 91.0547_351.5;95.0851_318.2;105.0358_155.4;111.0791_166.5;125.0124_162.8;141.051_166.5 6 38 1182 1182_CNP0158688 0.0028589529177148743 0.6749624358770655 InChI=1S/C15H16O3/c1-17-14-8-7-13(10-16)9-15(14)18-11-12-5-3-2-4-6-12/h2-9,16H,10-11H2,1H3 1672.0;360.0;808.0;1784.0;920.0 2 87.0422:[c]([c]O[C])O[C];91.0547:[c]1[c][c][c]c([c]1)[C];105.0358:[c]1[c][c][c][c]c1O[C];125.0124:[c]([c]c([c]O[C])[O])[C][O];141.051:[c]1[c]c([c]c(c1[O])[O])[C][O] 244.109944372 CNP0290223 C15H16O3 87.0422:[C4H5O2+H]+H+;91.0547:[C7H7]+;105.0358:[C7H6O-H]+;125.0124:[C6H7O3-2H]+;141.051:[C7H6O3+2H]+H+ UHFFFAOYSA USBKCBSYNCWKLB 76.59796355474798 87.0422_277.5;91.0547_351.5;105.0358_155.4;125.0124_162.8;141.051_166.5 5 38 1182 1182_CNP0290223 0.002736597747810884 0.669573607914946 InChI=1S/C15H16O3/c1-9-6-14(18-8-9)15(17)11(3)12-5-4-10(2)13(16)7-12/h4-8,11,16H,1-3H3 1903.0;808.0;1672.0;1772.0;1772.0;1672.0;2779.0 2 87.0422:[C]([C])C([c]o)=O;91.0547:[c]1[c]c([C])[c][c][c]1;95.0851:[c]([c][c][C])[c][C][C];105.0358:[c]([c])c([c])[C]([C])[C]=O;109.1013:[c]([c][c][C])c([c])[C][C];111.0791:[c]([C])c([c][c][C][C])[O];141.051:[C]([C])([c][c][c][O])C([c]o)=O 244.109944372 CNP0248851 C15H16O3 87.0422:[C4H4O2+2H]+H+;91.0547:[C7H5+H]+H+;95.0851:[C7H9+H]+H+;105.0358:[C7H7O-2H]+;109.1013:[C8H10+2H]+H+;111.0791:[C7H9O+H]+H+;141.051:[C7H6O3+2H]+H+ UHFFFAOYSA YKGRPAXRFUOTAY 75.98641359892137 87.0422_277.5;91.0547_351.5;95.0851_318.2;105.0358_155.4;109.1013_181.3;111.0791_166.5;141.051_166.5 7 38 1182 1182_CNP0248851 0.0027453207436435433 0.6679066046033364 InChI=1S/C15H16O3/c1-6-8-4-9(8)15(3)5-10-11(13(16)12(6)15)7(2)14(17)18-10/h5,8-9,12-13,16H,1,4H2,2-3H3 1044.0;1492.0;1392.0;1244.0;960.0 2 91.0547:C1(=[C])[C]2[C][C]2[C][C]1;95.0851:[C](=[C])[C][C]([C])[C][C];111.0791:[C]1[C][C]1[C]([C])[C][C][O];120.9805:C1(=[C])C(=[C]C(=O)O1)[C][O];125.0124:C1([C])=C([C]OC1=O)[C][O] 244.109944372 CNP0240973 C15H16O3 91.0547:[C7H7]+;95.0851:[C7H9+H]+H+;111.0791:[C7H10O]+H+;120.9805:[C6H3O3-2H]+;125.0124:[C6H5O3]+ UHFFFAOYSA BMSHIMSHONQYAQ 75.79723409481699 91.0547_351.5;95.0851_318.2;111.0791_166.5;120.9805_407.0;125.0124_162.8 5 38 1182 1182_CNP0240973 0.002812429901350115 0.6615600869161012 InChI=1S/C15H16O3/c1-8(2)12-7-11-5-4-10-6-9(3)17-15(16)13(10)14(11)18-12/h4-5,7-9H,6H2,1-3H3 696.0;2032.0;2132.0;1672.0;2132.0;2415.0;2296.0 2 87.0422:[C]([C])([C])O[C]=O;91.0547:[c][c]c([C][C][C])[c];95.0851:[c][c]c([C][C][C])[c];105.0358:[C]([C])c1[c]c([c])[c]o1;111.0791:[c][c]c([C][C]([C])[O])[c];125.0124:[C]([C])([C])OC([c][c]o)=O;141.051:[C]([C])([C])[c]o[c][c]C(=O)[O] 244.109944372 CNP0430416 C15H16O3 87.0422:[C4H6O2]+H+;91.0547:[C7H8-H]+;95.0851:[C7H8+2H]+H+;105.0358:[C7H6O-H]+;111.0791:[C7H8O+2H]+H+;125.0124:[C6H6O3-H]+;141.051:[C7H7O3+H]+H+ UHFFFAOYSA JOSGRHHARYPBHV 75.0770009312118 87.0422_277.5;91.0547_351.5;95.0851_318.2;105.0358_155.4;111.0791_166.5;125.0124_162.8;141.051_166.5 7 38 1182 1182_CNP0430416 0.002766675798615206 0.6601104668624586 InChI=1S/C15H16O3/c1-9-5-4-6-11-12(9)13-10(14(16)17-11)7-8-15(2,3)18-13/h4-6H,7-8H2,1-3H3 708.0;1416.0;808.0;696.0;1156.0 2 91.0547:[c]1[c][c][c][c]c1[C];95.0851:[C]([C][c][c])[C]([C])[C];105.0358:[c]1[c][c]c([c]c1[C])o;111.0791:[C]1[C][c][c]OC1([C])[C];141.051:[C]1[C]c([c]O[C]1[C])c(=O)o 244.109944372 CNP0252483 C15H16O3 91.0547:[C7H6]+H+;95.0851:[C7H10]+H+;105.0358:[C7H6O-H]+;111.0791:[C7H10O]+H+;141.051:[C7H7O3+H]+H+ UHFFFAOYSA IWRBSPVHSCTEFR 74.91249111831699 91.0547_351.5;95.0851_318.2;105.0358_155.4;111.0791_166.5;141.051_166.5 5 38 1182 1182_CNP0252483 0.002747363236071938 0.6565089974772685 InChI=1S/C15H16O3/c1-10-4-3-6-15(2)12(10)8-13(16)18-14(15)11-5-7-17-9-11/h4-5,7-9,14H,3,6H2,1-2H3 1408.0;1508.0;1604.0;1060.0;1604.0;696.0 2 91.0547:[C]=1[C][C][C]([C])[C][C]1;95.0851:[C]=1[C][C][C]([C])[C][C]1;105.0358:[c]1[c]c([c]o1)[C][C][C];109.1013:[C]=1[C][C][C]([C])[C]C1[C];111.0791:[C]([C])[C]([C])[C]=[C][C]=O;125.0124:[c]1[c]c([c]o1)[C]O[C]=O 244.109944372 CNP0123158 C15H16O3 91.0547:[C7H8-H]+;95.0851:[C7H8+2H]+H+;105.0358:[C7H7O-2H]+;109.1013:[C8H11+H]+H+;111.0791:[C7H8O+2H]+H+;125.0124:[C6H4O3]+H+ UHFFFAOYSA PFXGEOGHUCCQPU 74.50377915740341 91.0547_351.5;95.0851_318.2;105.0358_155.4;109.1013_181.3;111.0791_166.5;125.0124_162.8 6 38 1182 1182_CNP0123158 0.0028336198637864693 0.6559204376027156 InChI=1S/C15H16O3/c1-8-4-11(16)5-10-6-13-12(7-15(8,10)3)9(2)14(17)18-13/h5-6,8H,4,7H2,1-3H3 1856.0;1656.0;1244.0;1392.0;1656.0;1492.0 2 91.0547:[C]([C])[C]([C])C(=[C])[C];95.0851:[C]([C])([C])[C]([C])[C][C];105.0358:[C]1[C]C([C]=[C][C]1[C])=O;109.1013:[C]([C])[C]([C])[C][C]=[C][C];111.0791:[C]([C])([C][C]=O)[C]([C])[C];120.9805:[C](=[C][C]=O)[C]=[C]O[C]=O 244.109944372 CNP0420585 C15H16O3 91.0547:[C7H9-2H]+;95.0851:[C7H11]+;105.0358:[C7H7O-2H]+;109.1013:[C8H12]+H+;111.0791:[C7H11O]+;120.9805:[C6H2O3-H]+ UHFFFAOYSA UUHIOHRKWZKCRA 74.43698656951337 91.0547_351.5;95.0851_318.2;105.0358_155.4;109.1013_181.3;111.0791_166.5;120.9805_407.0 6 38 1182 1182_CNP0420585 0.002792713691707672 0.6533942381442374 InChI=1S/C15H16O3/c1-11(16)15(12-7-3-2-4-8-12)18-14-10-6-5-9-13(14)17/h2-11,15-17H,1H3 1572.0;708.0;808.0;1684.0;2648.0;1572.0 2 87.0422:[C]([C])([C]O[c])[O];91.0547:[c]1[c][c][c]c([c]1)[C];105.0358:[c]1[c][c][c]c([c]1)[C][O];111.0791:[c]([c])c([c])[C][C]([C])[O];125.0124:[C]([C])([C]([c])O[c][c][O])[O];141.051:[c]([c])c([c][O])O[C][C]([C])[O] 244.109944372 CNP0000092 C15H16O3 87.0422:[C4H6O2]+H+;91.0547:[C7H6]+H+;105.0358:[C7H6O-H]+;111.0791:[C7H9O+H]+H+;125.0124:[C6H7O3-2H]+;141.051:[C7H9O3]+ UHFFFAOYSA RNGCFDHRKNSIIK 74.15030137969077 87.0422_277.5;91.0547_351.5;105.0358_155.4;111.0791_166.5;125.0124_162.8;141.051_166.5 6 38 1182 1182_CNP0000092 0.0027273745476579033 0.6278694774320133 InChI=1S/C10H16N2O5/c1-17-9-6(11)2-10(16,5-13)3-7(9)12-4-8(14)15/h11-13,16H,2-5H2,1H3,(H,14,15) 796.0;1244.0;1001.0;1201.0 2 87.0422:C([C])([C])([C][O])[O];111.0791:C([C])(C(=[C][C])O[C])=[N];141.051:[C]([C]C([C])([C][O])[O])=[C]O[C];169.0472:C([C][C][O])(=[C]O[C])[N][C]C(=O)[O] 244.105921612 CNP0407369 C10H16N2O5 87.0422:[C4H8O2-H]+;111.0791:[C6H8NO]+H+;141.051:[C7H11O3-2H]+;169.0472:[C7H9NO4-2H]+ UHFFFAOYSA AJGGWXHQTXRTPE 71.25362952529633 87.0422_277.5;111.0791_166.5;141.051_166.5;169.0472_192.4 4 38 1182 1182_CNP0407369 0.0026807334265436964 0.6210360251223044 InChI=1S/C15H16O3/c1-7-8-3-12(8)15(2)5-13-9(4-11(7)15)10(6-16)14(17)18-13/h5,8,11-12,16H,1,3-4,6H2,2H3 1044.0;1492.0;1508.0;696.0;1756.0 2 91.0547:C1(=[C])[C]2[C][C]2[C][C]1;95.0851:C(=[C])([C][C][C])[C][C];109.1013:[C]12[C][C]1[C]([C])[C]([C])[C]2;125.0124:C1([C][O])=[C]C(=[C])OC1=O;141.051:[C]([C][O])C(=O)O[C]=[C][C][C] 244.109944372 CNP0122701 C15H16O3 91.0547:[C7H7]+;95.0851:[C7H9+H]+H+;109.1013:[C8H10+2H]+H+;125.0124:[C6H4O3]+H+;141.051:[C7H7O3+H]+H+ UHFFFAOYSA JIAZAZPRSFTUJT 70.47813669317742 91.0547_351.5;95.0851_318.2;109.1013_181.3;125.0124_162.8;141.051_166.5 5 38 1182 1182_CNP0122701 0.002728663444628789 0.6181120276359222 InChI=1S/C15H16O3/c1-8-3-5-12-9(2)15(17)18-14(12)13-10(7-16)4-6-11(8)13/h4,7,11-14H,1-3,5-6H2 1044.0;1308.0;1408.0;1604.0;1616.0;1392.0 2 91.0547:[C]1[C]=[C][C][C]1[C]=[C];95.0851:[C][C]C(=[C])[C][C][C];105.0358:[C]1[C]=C([C]=O)[C][C]1[C];109.1013:[C]([C][C]=[C])[C]([C]=[C])[C];111.0791:[C]([C])[C](C(=[C])[C]=O)[C];125.0124:C(=[C])([C]=O)[C][C]O[C]=O 244.109944372 CNP0165661 C15H16O3 91.0547:[C7H7]+;95.0851:[C7H10]+H+;105.0358:[C7H6O-H]+;109.1013:[C8H10+2H]+H+;111.0791:[C7H8O+2H]+H+;125.0124:[C6H4O3]+H+ UHFFFAOYSA BCKGVLDSIHXXML 70.14630748166724 91.0547_351.5;95.0851_318.2;105.0358_155.4;109.1013_181.3;111.0791_166.5;125.0124_162.8 6 38 1182 1182_CNP0165661 0.0027932831174868953 0.6086265359115537 InChI=1S/C15H16O3/c1-8-10-4-6-15(3)7-5-11(16)9(2)12(15)13(10)18-14(8)17/h5,7,10,13H,1,4,6H2,2-3H3 1492.0;1392.0;1044.0;1756.0;1492.0;1392.0 2 91.0547:[C](=[C])[C]([C])[C]=[C][C];95.0851:[C]([C][C])[C]([C])[C]=[C];105.0358:[C]1=[C]C([C]=[C][C]1[C])=O;109.1013:[C]([C][C][C]=[C])[C]([C])[C];111.0791:[C]([C])[C]([C])[C]=[C][C]=O;125.0124:C([C])([C]=O)=[C][C]O[C]=O 244.109944372 CNP0112482 C15H16O3 91.0547:[C7H8-H]+;95.0851:[C7H10]+H+;105.0358:[C7H5O]+;109.1013:[C8H11+H]+H+;111.0791:[C7H9O+H]+H+;125.0124:[C6H4O3]+H+ UHFFFAOYSA SOEFILJAGJAINE 69.06984853998122 91.0547_351.5;95.0851_318.2;105.0358_155.4;109.1013_181.3;111.0791_166.5;125.0124_162.8 6 38 1182 1182_CNP0112482 0.002759425741754495 0.6086265359115537 InChI=1S/C15H16O3/c1-8-10-4-6-15(3)7-5-11(16)9(2)12(15)13(10)18-14(8)17/h5,7,10,12-13H,1-2,4,6H2,3H3 1492.0;1392.0;1044.0;1756.0;1492.0;1392.0 2 91.0547:[C](=[C])[C]([C])[C][C]=[C];95.0851:[C]([C][C])[C]([C])[C]=[C];105.0358:[C]1=[C]C(C(=[C])[C][C]1)=O;109.1013:[C]([C][C][C]=[C])[C]([C])[C];111.0791:[C]([C])[C]([C])[C]=[C][C]=O;125.0124:C(=[C])([C]=O)[C][C]O[C]=O 244.109944372 CNP0333138 C15H16O3 91.0547:[C7H8-H]+;95.0851:[C7H10]+H+;105.0358:[C7H5O]+;109.1013:[C8H11+H]+H+;111.0791:[C7H9O+H]+H+;125.0124:[C6H4O3]+H+ UHFFFAOYSA GYBDKJQMRUKMGE 69.06984853998122 91.0547_351.5;95.0851_318.2;105.0358_155.4;109.1013_181.3;111.0791_166.5;125.0124_162.8 6 38 1182 1182_CNP0333138 0.002769669932872927 0.5898129653122474 InChI=1S/C15H16O3/c1-10(2)4-5-11-9-14-12(8-13(11)17-3)6-7-15(16)18-14/h4,6-9H,5H2,1-3H3 1684.0;1224.0;1056.0;2396.0;1672.0;2396.0 2 91.0547:[C]([C]=C([C])[C])[c][c];95.0851:[C]([C]=C([C])[C])[c][c];105.0358:[c]1[c][c][c][c]c1O[C];109.1013:[C]([C]=C([C])[C])[c][c][c];111.0791:[C]([C]=[C][C])[c][c]O[C];141.051:[c]([c][c][c][c]O[C])c(=O)o 244.109944372 CNP0131422 C15H16O3 91.0547:[C7H8-H]+;95.0851:[C7H10]+H+;105.0358:[C7H5O]+;109.1013:[C8H10+2H]+H+;111.0791:[C7H9O+H]+H+;141.051:[C7H6O3+2H]+H+ UHFFFAOYSA ZKJNIYKTYJLNRF 66.93479461919856 91.0547_351.5;95.0851_318.2;105.0358_155.4;109.1013_181.3;111.0791_166.5;141.051_166.5 6 38 1182 1182_CNP0131422 0.002619894216248415 0.5806756012525763 InChI=1S/C15H16O3/c1-8(2)10-5-4-9(3)11-7-14(16)13(15(17)18)6-12(10)11/h4-8,16H,1-3H3,(H,17,18) 1672.0;1672.0;2548.0;1224.0;1836.0;2648.0 2 91.0547:[c]1[c]c([C])[c][c][c]1;95.0851:[c]([c][c][C])[c][C][C];105.0358:[c]([C])c([c][c][O])[c][c];109.1013:[c]([c][c][C])[c][C]([C])[C];125.0124:[c][c]c(c([c])[O])C(=O)[O];141.051:[c]([C])[c][c]c([c]C(=O)[O])[O] 244.109944372 CNP0253074 C15H16O3 91.0547:[C7H5+H]+H+;95.0851:[C7H9+H]+H+;105.0358:[C7H6O-H]+;109.1013:[C8H12]+H+;125.0124:[C6H4O3]+H+;141.051:[C7H6O3+2H]+H+ UHFFFAOYSA YJOUZCLVEDBCAO 65.8978428689583 91.0547_351.5;95.0851_318.2;105.0358_155.4;109.1013_181.3;125.0124_162.8;141.051_166.5 6 38 1182 1182_CNP0253074 0.002641617825082397 0.5806717690635678 InChI=1S/C15H16O3/c1-7-5-13-14(9(3)15(17)18-13)11-6-12(16)8(2)4-10(7)11/h4,6-7,13,16H,5H2,1-3H3 1856.0;1256.0;1404.0;796.0;2032.0;1404.0 2 87.0422:[C]([C])C(=O)O[C];91.0547:c1([C])[c][c][c][c][c]1;95.0851:[C]([C])[C][C][C]=[C][C];105.0358:c1([C])[c][c][c][c]c1[O];109.1013:[C]([C])([C][C])[c][c][c][C];111.0791:[C]([C])[C][C]([C]=[C][C])[O] 244.109944372 CNP0314626 C15H16O3 87.0422:[C4H4O2+2H]+H+;91.0547:[C7H4+2H]+H+;95.0851:[C7H10]+H+;105.0358:[C7H6O-H]+;109.1013:[C8H11+H]+H+;111.0791:[C7H10O]+H+ UHFFFAOYSA JNBSQRJGTJOEJS 65.89740797383169 87.0422_277.5;91.0547_351.5;95.0851_318.2;105.0358_155.4;109.1013_181.3;111.0791_166.5 6 38 1182 1182_CNP0314626 0.00266560037342835 0.5790336383305426 InChI=1S/C15H16O3/c1-7-5-13-14(9(3)15(17)18-13)11-4-8(2)12(16)6-10(7)11/h4,6-7,13,16H,5H2,1-3H3 1856.0;1256.0;1404.0;796.0;2120.0;1404.0 2 87.0422:[C]([C])C(=O)O[C];91.0547:c1([C])[c][c][c][c][c]1;95.0851:[C]([C])[C][C][C]=[C][C];105.0358:c1([C])[c][c][c][c]c1[O];109.1013:[C]([C])([C])[c][c][c][c][C];111.0791:[C]([C])[C][C]([C]=[C][C])[O] 244.109944372 CNP0169262 C15H16O3 87.0422:[C4H4O2+2H]+H+;91.0547:[C7H4+2H]+H+;95.0851:[C7H10]+H+;105.0358:[C7H6O-H]+;109.1013:[C8H10+2H]+H+;111.0791:[C7H10O]+H+ UHFFFAOYSA CNHPRYNNWGQLLZ 65.71150506795645 87.0422_277.5;91.0547_351.5;95.0851_318.2;105.0358_155.4;109.1013_181.3;111.0791_166.5 6 38 1182 1182_CNP0169262 0.002661451352449053 0.5745657886538722 InChI=1S/C15H16O3/c1-10(9-16)5-4-6-11(2)13-8-14(17)12(3)7-15(13)18/h5-9H,4H2,1-3H3 1408.0;696.0;1091.0;1191.0;896.0 2 91.0547:[C][C][C]=C([C])[C]=[C];95.0851:[C]([C][C]=[C][C])=[C][C];105.0358:C1([C])=[C]C([C]=[C][C]1)=O;109.1013:[C]([C][C]=[C][C])=C([C])[C];111.0791:[C]([C][C]=[C][C])=[C][C]=O 244.109944372 CNP0395722 C15H16O3 91.0547:[C7H8-H]+;95.0851:[C7H10]+H+;105.0358:[C7H5O]+;109.1013:[C8H11+H]+H+;111.0791:[C7H8O+2H]+H+ UHFFFAOYSA TUGXTSKUBLGSJF 65.20447213025379 91.0547_351.5;95.0851_318.2;105.0358_155.4;109.1013_181.3;111.0791_166.5 5 38 1182 1182_CNP0395722 0.0025675251902078653 0.5743239801230191 InChI=1S/C15H16O3/c1-8-9-4-5-18-14(17)12(9)13(16)11-7-15(2,3)6-10(8)11/h4-5,16H,6-7H2,1-3H3 1932.0;1224.0;1944.0;1772.0;1772.0;1324.0 2 91.0547:[c][c][c]c([C])[c][C];95.0851:[c]1[C]C([C])([C])[C][c]1;105.0358:[c][c]c([c][C])[c]c=O;109.1013:c1([C]C([C])([C])[C][c]1)[c];111.0791:[c]1[C][C]([C])[C]c1[c][O];125.0124:[c]1[c][c]c([c][O])c(=O)o1 244.109944372 CNP0277054 C15H16O3 91.0547:[C7H7]+;95.0851:[C7H10]+H+;105.0358:[C7H5O]+;109.1013:[C8H10+2H]+H+;111.0791:[C7H8O+2H]+H+;125.0124:[C6H3O3+H]+H+ UHFFFAOYSA PKEYQFBXSBAZRB 65.17703054232388 91.0547_351.5;95.0851_318.2;105.0358_155.4;109.1013_181.3;111.0791_166.5;125.0124_162.8 6 38 1182 1182_CNP0277054 0.002618600654508175 0.5681218596024642 InChI=1S/C15H16O3/c1-9-6-14(16)17-13-8-12-10(7-11(9)13)4-5-15(2,3)18-12/h6-8H,4-5H2,1-3H3 1920.0;1944.0;1932.0;2032.0;1224.0;2020.0 2 91.0547:c([C])([c])[c][c][c][C];95.0851:[C]([C][c][c])[C]([C])[C];105.0358:c([C])([c]c=O)[c][c][c];109.1013:[C]([C][c][c][c])[C]([C])[C];111.0791:[C]1[C][c][c]OC1([C])[C];141.051:[c]([c][c]oc=O)O[C]([C])[C] 244.109944372 CNP0385409 C15H16O3 91.0547:[C7H7]+;95.0851:[C7H10]+H+;105.0358:[C7H5O]+;109.1013:[C8H11+H]+H+;111.0791:[C7H10O]+H+;141.051:[C7H7O3+H]+H+ UHFFFAOYSA UYWBIHHNIMDFDF 64.47318425941437 91.0547_351.5;95.0851_318.2;105.0358_155.4;109.1013_181.3;111.0791_166.5;141.051_166.5 6 38 1182 1182_CNP0385409 0.0025996499900478066 0.5649809008322488 InChI=1S/C15H16O3/c1-8-4-5-11(10(3)15(17)18)7-12-9(2)6-13(16)14(8)12/h6-7,11H,3-5H2,1-2H3,(H,17,18) 1508.0;1492.0;1408.0;960.0;1772.0;1803.0 2 87.0422:[C]([C])[C]C(=O)[O];91.0547:[C][C]C([C])=[C][C]=[C];95.0851:[C]([C][C][C])[C][C]=[C];105.0358:C1([C])=[C]C([C]C1=[C])=O;109.1013:[C]([C][C][C])[C]([C])[C]=[C];111.0791:[C]([C])[C]([C])C(=[C])[C][O] 244.109944372 CNP0169280 C15H16O3 87.0422:[C4H4O2+2H]+H+;91.0547:[C7H8-H]+;95.0851:[C7H9+H]+H+;105.0358:[C7H5O]+;109.1013:[C8H10+2H]+H+;111.0791:[C7H9O+H]+H+ UHFFFAOYSA QHCNBTQIFAKETM 64.11673324433633 87.0422_277.5;91.0547_351.5;95.0851_318.2;105.0358_155.4;109.1013_181.3;111.0791_166.5 6 38 1182 1182_CNP0169280 0.0026198356899239726 0.5621984198286243 InChI=1S/C15H16O3/c1-7-4-12(16)14-8(2)5-13-11(6-10(7)14)9(3)15(17)18-13/h4,10-11,13H,3,5-6H2,1-2H3 1592.0;1492.0;1592.0;1044.0;1592.0;1616.0 2 87.0422:[C]([C])([C])O[C]=O;91.0547:C([C])(=[C])[C][C]=[C][C];95.0851:C([C])(=[C])[C][C]=[C][C];105.0358:[C]1=[C]C(C(=[C][C])[C]1)=O;109.1013:C([C])(=[C])[C]([C])[C]=[C][C];111.0791:C(=[C])([C]([C])[C][C])[C]=O 244.109944372 CNP0230724 C15H16O3 87.0422:[C4H4O2+2H]+H+;91.0547:[C7H8-H]+;95.0851:[C7H8+2H]+H+;105.0358:[C7H5O]+;109.1013:[C8H10+2H]+H+;111.0791:[C7H8O+2H]+H+ UHFFFAOYSA QRVNJKUZIQULFW 63.80096399974058 87.0422_277.5;91.0547_351.5;95.0851_318.2;105.0358_155.4;109.1013_181.3;111.0791_166.5 6 38 1182 1182_CNP0230724 0.0026944901781508074 0.5538366955459806 InChI=1S/C15H16O3/c1-18-13-9-12(17)8-10-2-5-15(14(10)13)6-3-11(16)4-7-15/h3,6,8-9,17H,2,4-5,7H2,1H3 1324.0;1539.0;1639.0;1056.0;1639.0;2120.0 2 87.0422:[c]([c][c]O[C])[O];91.0547:[C]1=[C][C][C][C][C]1[C];95.0851:[C]1=[C][C][C][C][C]1[C];105.0358:c1([C])[c]c([c][c][c]1)[O];109.1013:[C]([C])[C]1[C]=[C][C][C][C]1;111.0791:[C][C][c][c]c([c])O[C] 244.109944372 CNP0154404 C15H16O3 87.0422:[C4H5O2+H]+H+;91.0547:[C7H8-H]+;95.0851:[C7H8+2H]+H+;105.0358:[C7H4O]+H+;109.1013:[C8H10+2H]+H+;111.0791:[C7H8O+2H]+H+ UHFFFAOYSA INYHBBQIKOOHDX 62.85203555896813 87.0422_277.5;91.0547_351.5;95.0851_318.2;105.0358_155.4;109.1013_181.3;111.0791_166.5 6 38 1182 1182_CNP0154404 0.0025946358526204518 0.5538366955459806 InChI=1S/C15H16O3/c1-18-12-8-10-2-5-15(14(10)13(17)9-12)6-3-11(16)4-7-15/h3,6,8-9,17H,2,4-5,7H2,1H3 1324.0;1539.0;1639.0;1056.0;1639.0;2120.0 2 87.0422:[c]([c][c][O])O[C];91.0547:[C]1=[C][C][C][C][C]1[C];95.0851:[C]1=[C][C][C][C][C]1[C];105.0358:c1([C])[c][c][c]c([c]1)[O];109.1013:[C]([C])[C]1[C]=[C][C][C][C]1;111.0791:[C][C]c([c][c]O[C])[c] 244.109944372 CNP0309212 C15H16O3 87.0422:[C4H5O2+H]+H+;91.0547:[C7H8-H]+;95.0851:[C7H8+2H]+H+;105.0358:[C7H4O]+H+;109.1013:[C8H10+2H]+H+;111.0791:[C7H8O+2H]+H+ UHFFFAOYSA MVYJADZNMQXLJB 62.85203555896813 87.0422_277.5;91.0547_351.5;95.0851_318.2;105.0358_155.4;109.1013_181.3;111.0791_166.5 6 38 1182 1182_CNP0309212 0.002597829569893478 0.5534465133421816 InChI=1S/C15H16O3/c1-7(2)10-6-12(16)9(4)13-11(10)5-8(3)14(17)15(13)18/h5-7,16H,1-4H3 1920.0;1936.0;1044.0;1784.0;1672.0;2184.0 2 91.0547:[C]([C])=[C][c][c][c][C];95.0851:[C]([C])([C])c([c])[c][C];105.0358:c1([C])c([c][c][c][c]1)[O];109.1013:[C]([C])([C])[c][c][c][c][C];111.0791:[C]([C])[c][c]c([c][C])[O];125.0124:c([C])([c][O])[c]C([C]=O)=O 244.109944372 CNP0337105 C15H16O3 91.0547:[C7H7]+;95.0851:[C7H9+H]+H+;105.0358:[C7H5O]+;109.1013:[C8H10+2H]+H+;111.0791:[C7H9O+H]+H+;125.0124:[C6H4O3]+H+ UHFFFAOYSA KOFQESNGRISPOR 62.80775581740376 91.0547_351.5;95.0851_318.2;105.0358_155.4;109.1013_181.3;111.0791_166.5;125.0124_162.8 6 38 1182 1182_CNP0337105 0.00258144521639103 0.5520183077913527 InChI=1S/C10H16N2O5/c1-5-2-3-17-9(5)12-8(14)7(13)4-6(11)10(15)16/h2,6-7,9,13H,3-4,11H2,1H3,(H,12,14)(H,15,16) 448.0;1256.0;1068.0;696.0 2 87.0422:[C]([C])(C(=O)[O])[N];105.0358:C([C][O])(=N[C][O])[O];111.0791:[C][C]=C([C])[C]N=[C][O];141.051:[C]1[C]=[C][C](N=C([C][O])[O])O1 244.105921612 CNP0122278 C10H16N2O5 87.0422:[C3H6NO2-H]+;105.0358:[C3H4NO3+2H]+H+;111.0791:[C6H8NO]+H+;141.051:[C6H7NO3]+ UHFFFAOYSA UBUUPWLVDKDQNO 62.64567622464993 87.0422_277.5;105.0358_155.4;111.0791_166.5;141.051_166.5 4 38 1182 1182_CNP0122278 0.002538324433808357 0.549837946038498 InChI=1S/C15H16O3/c1-7-4-14-12(9(3)15(17)18-14)5-11-8(2)13(16)6-10(7)11/h10-12,14H,1-6H2 1592.0;1492.0;1592.0;1408.0;1592.0;1604.0 2 87.0422:[C]([C])([C])O[C]=O;91.0547:[C](=[C])[C]([C])[C][C]=[C];95.0851:[C](=[C])[C]([C])[C][C]=[C];105.0358:C1(=[C])[C][C]([C]C1=O)[C];109.1013:[C](=[C])[C]([C])[C]([C])[C]=[C];111.0791:[C](=[C])[C][C]([C][C]=[C])[O] 244.109944372 CNP0412941 C15H16O3 87.0422:[C4H4O2+2H]+H+;91.0547:[C7H8-H]+;95.0851:[C7H8+2H]+H+;105.0358:[C7H6O-H]+;109.1013:[C8H10+2H]+H+;111.0791:[C7H8O+2H]+H+ UHFFFAOYSA AMUMWJJQRHRDOL 62.39823835077135 87.0422_277.5;91.0547_351.5;95.0851_318.2;105.0358_155.4;109.1013_181.3;111.0791_166.5 6 38 1182 1182_CNP0412941 0.0026817877801942774 0.5495943557065914 InChI=1S/C15H16O3/c1-7-4-12(16)14-8(2)5-13-11(6-10(7)14)9(3)15(17)18-13/h4,6,9,11,13H,5H2,1-3H3 1592.0;1656.0;1668.0;960.0;1932.0;1668.0 2 87.0422:[C]([C])([C])O[C]=O;91.0547:C([C])(=[C])[C][C]=[C][C];95.0851:[C]([C])[C][C][C][C][C];105.0358:C1([C])=[C]C([C]C1=[C])=O;109.1013:[C]([C])[C][C][C]([C])[C][C];111.0791:[C]([C])[C][C]([C][C][C])[O] 244.109944372 CNP0210858 C15H16O3 87.0422:[C4H4O2+2H]+H+;91.0547:[C7H7]+;95.0851:[C7H11]+;105.0358:[C7H5O]+;109.1013:[C8H12]+H+;111.0791:[C7H11O]+ UHFFFAOYSA FRBORWNVTCITAQ 62.37059455554085 87.0422_277.5;91.0547_351.5;95.0851_318.2;105.0358_155.4;109.1013_181.3;111.0791_166.5 6 38 1182 1182_CNP0210858 0.0026355205629604453 0.5456056375570338 InChI=1S/C15H16O3/c1-10(2)4-3-5-13(17)15-9-11-8-12(16)6-7-14(11)18-15/h4,6-9,16H,3,5H2,1-2H3 1903.0;1091.0;1355.0;2198.0;348.0 2 87.0422:[C]([C])C([c]o)=O;95.0851:[C]([C][C][C])=C([C])[C];105.0358:[c]1[c]c([c]c([c])[c]1)[O];109.1013:[C]([C][C][C][c])=C([C])[C];111.0791:[C]([C][C][C]=O)=C([C])[C] 244.109944372 CNP0333421 C15H16O3 87.0422:[C4H4O2+2H]+H+;95.0851:[C7H11]+;105.0358:[C7H5O]+;109.1013:[C8H11+H]+H+;111.0791:[C7H11O]+ UHFFFAOYSA LQWRIKCEOOIFSI 61.91793575379144 87.0422_277.5;95.0851_318.2;105.0358_155.4;109.1013_181.3;111.0791_166.5 5 38 1182 1182_CNP0333421 0.0025574893763109273 0.5401704141181194 InChI=1S/C15H16O3/c1-8(2)10-5-15(18)13(7-16)12-6-14(17)9(3)4-11(10)12/h4-8,17-18H,1-3H3 1784.0;2548.0;1324.0;1936.0;1672.0;1836.0 2 91.0547:c1([C])[c][c][c][c][c]1;95.0851:[C]([C])([C])c([c])[c][c];105.0358:c1([C])[c][c][c][c]c1[O];109.1013:[C]([C])([C])[c][c][c][c][C];111.0791:[C]([C])([C])[c][c]c([c])[O];125.0124:[c]([c][c][O])c([C]=O)[c][O] 244.109944372 CNP0116552 C15H16O3 91.0547:[C7H4+2H]+H+;95.0851:[C7H9+H]+H+;105.0358:[C7H6O-H]+;109.1013:[C8H11+H]+H+;111.0791:[C7H9O+H]+H+;125.0124:[C6H4O3]+H+ UHFFFAOYSA GBYIRCXHWOBGHE 61.30112061748701 91.0547_351.5;95.0851_318.2;105.0358_155.4;109.1013_181.3;111.0791_166.5;125.0124_162.8 6 38 1182 1182_CNP0116552 0.0025450067267256808 0.528235857708639 InChI=1S/C15H16O3/c16-13-7-4-11(5-8-13)2-1-3-12-6-9-14(17)10-15(12)18/h4-10,16-18H,1-3H2 808.0;1672.0;708.0;1772.0;1672.0 2 91.0547:[c]1[c]c([C])[c][c][c]1;95.0851:[C]([C][C])c([c])[c][c];105.0358:[c]1[c]c([C])c([c][c]1)[O];109.1013:[C]([C][C])c([c][c])[c][c];111.0791:[C][C][C]c([c][c])[c][O] 244.109944372 CNP0252054 C15H16O3 91.0547:[C7H5+H]+H+;95.0851:[C7H9+H]+H+;105.0358:[C7H5O]+;109.1013:[C8H10+2H]+H+;111.0791:[C7H9O+H]+H+ UHFFFAOYSA OKSKNGMIUSMMMM 59.94673010876547 91.0547_351.5;95.0851_318.2;105.0358_155.4;109.1013_181.3;111.0791_166.5 5 38 1182 1182_CNP0252054 0.002516490562615778 0.5268921031708103 InChI=1S/C15H16O3/c1-8(2)10-6-13(17)12(7-16)15-11(10)4-9(3)5-14(15)18/h4-8,17-18H,1-3H3 1784.0;2548.0;1324.0;1936.0;1672.0;2448.0 2 91.0547:c1([C])[c][c][c][c][c]1;95.0851:[C]([C])([C])c([c])[c][c];105.0358:c1([C])[c][c][c]c([c]1)[O];109.1013:[C]([C])([C])[c][c][c][c][C];111.0791:[C]([C])([C])[c][c]c([c])[O];125.0124:c([C]=O)([c][O])[c]c([c])[O] 244.109944372 CNP0315802 C15H16O3 91.0547:[C7H4+2H]+H+;95.0851:[C7H9+H]+H+;105.0358:[C7H6O-H]+;109.1013:[C8H11+H]+H+;111.0791:[C7H9O+H]+H+;125.0124:[C6H4O3]+H+ UHFFFAOYSA RAHDJVQISCYINY 59.79423442064413 91.0547_351.5;95.0851_318.2;105.0358_155.4;109.1013_181.3;111.0791_166.5;125.0124_162.8 6 38 1182 1182_CNP0315802 0.002523957842370162 0.5231818151416799 InChI=1S/C15H16O3/c1-18-15-9-12(8-14(17)10-15)3-2-11-4-6-13(16)7-5-11/h4-10,16-17H,2-3H2,1H3 1324.0;808.0;1772.0;708.0;1672.0 2 87.0422:[c]([c][c]O[C])[O];91.0547:[c]1[c]c([C])[c][c][c]1;95.0851:[C][C]c([c][c])[c][c];105.0358:c1([C])[c]c([c][c][c]1)[O];111.0791:[C]([C])[c][c]c([c])O[C] 244.109944372 CNP0191765 C15H16O3 87.0422:[C4H5O2+H]+H+;91.0547:[C7H5+H]+H+;95.0851:[C7H8+2H]+H+;105.0358:[C7H5O]+;111.0791:[C7H9O+H]+H+ UHFFFAOYSA NSBYGUHECONSDC 59.373173199861306 87.0422_277.5;91.0547_351.5;95.0851_318.2;105.0358_155.4;111.0791_166.5 5 38 1182 1182_CNP0191765 0.0025244433648403497 0.5231818151416799 InChI=1S/C15H16O3/c1-10-14(17)8-11(9-15(10)18)6-7-12-4-2-3-5-13(12)16/h2-5,8-9,16-18H,6-7H2,1H3 1324.0;808.0;1772.0;708.0;1672.0 2 87.0422:c([C])([c][O])[c][O];91.0547:[c]1[c][c]c([C])[c][c]1;95.0851:[c]([c][c][c][C][C])[c];105.0358:c1([C])[c][c][c][c]c1[O];111.0791:[C][C][c][c]c([c][C])[O] 244.109944372 CNP0255189 C15H16O3 87.0422:[C4H5O2+H]+H+;91.0547:[C7H5+H]+H+;95.0851:[C7H8+2H]+H+;105.0358:[C7H5O]+;111.0791:[C7H9O+H]+H+ UHFFFAOYSA CDXBTBHBQAGTSP 59.373173199861306 87.0422_277.5;91.0547_351.5;95.0851_318.2;105.0358_155.4;111.0791_166.5 5 38 1182 1182_CNP0255189 0.00250361760267807 0.5231818151416799 InChI=1S/C15H16O3/c1-18-15-9-6-12(10-14(15)17)3-2-11-4-7-13(16)8-5-11/h4-10,16-17H,2-3H2,1H3 1324.0;808.0;1772.0;708.0;1672.0 2 87.0422:c([c])([c][O])O[C];91.0547:[c]1[c]c([C])[c][c][c]1;95.0851:[C][C]c([c][c])[c][c];105.0358:[c]1[c]c([C])[c]c([c]1)[O];111.0791:[C]([C])[c][c][c][c]O[C] 244.109944372 CNP0268551 C15H16O3 87.0422:[C4H5O2+H]+H+;91.0547:[C7H5+H]+H+;95.0851:[C7H8+2H]+H+;105.0358:[C7H5O]+;111.0791:[C7H9O+H]+H+ UHFFFAOYSA GUNRICIIRFLJKK 59.373173199861306 87.0422_277.5;91.0547_351.5;95.0851_318.2;105.0358_155.4;111.0791_166.5 5 38 1182 1182_CNP0268551 0.00252029277324897 0.5231818151416799 InChI=1S/C15H16O3/c1-18-15-9-12(8-14(17)10-15)6-5-11-3-2-4-13(16)7-11/h2-4,7-10,16-17H,5-6H2,1H3 1324.0;808.0;1772.0;708.0;1672.0 2 87.0422:[c]([c][c]O[C])[O];91.0547:[c]1[c][c][c][c]c1[C];95.0851:[c]([c][c])c([C][C])[c];105.0358:c1([C])[c]c([c][c][c]1)[O];111.0791:[C]([C])[c][c]c([c])O[C] 244.109944372 CNP0285815 C15H16O3 87.0422:[C4H5O2+H]+H+;91.0547:[C7H5+H]+H+;95.0851:[C7H8+2H]+H+;105.0358:[C7H5O]+;111.0791:[C7H9O+H]+H+ UHFFFAOYSA VYQXIUVIYICVCM 59.373173199861306 87.0422_277.5;91.0547_351.5;95.0851_318.2;105.0358_155.4;111.0791_166.5 5 38 1182 1182_CNP0285815 0.0025215608201182827 0.5231818151416799 InChI=1S/C15H16O3/c1-18-14-9-11(8-13(16)10-14)6-7-12-4-2-3-5-15(12)17/h2-5,8-10,16-17H,6-7H2,1H3 1324.0;808.0;1772.0;708.0;1672.0 2 87.0422:[c]([c][c]O[C])[O];91.0547:[c]1[c][c]c([C])[c][c]1;95.0851:[c]([c][c][c][C][C])[c];105.0358:c1([C])[c]c([c][c][c]1)[O];111.0791:[C][C]c([c])[c][c]O[C] 244.109944372 CNP0310810 C15H16O3 87.0422:[C4H5O2+H]+H+;91.0547:[C7H5+H]+H+;95.0851:[C7H8+2H]+H+;105.0358:[C7H5O]+;111.0791:[C7H9O+H]+H+ UHFFFAOYSA IUMFLNFLJUUODE 59.373173199861306 87.0422_277.5;91.0547_351.5;95.0851_318.2;105.0358_155.4;111.0791_166.5 5 38 1182 1182_CNP0310810 0.002518587951149155 0.5219019293897335 InChI=1S/C15H16O3/c1-16-13-9-12(11-7-5-4-6-8-11)10-14(17-2)15(13)18-3/h4-10H,1-3H3 1224.0;1324.0;2548.0;1784.0;1324.0 2 87.0422:[c]([c]O[C])O[C];91.0547:[c]1[c][c][c]c([c]1)-[c];105.0358:[c]([c])[c]-[c][c][c]O[C];125.0124:c([c])(c([c]O[C])O[C])[O];141.051:c([c])(c([c]O[C])O[C])O[C] 244.109944372 CNP0180744 C15H16O3 87.0422:[C4H6O2]+H+;91.0547:[C7H5+H]+H+;105.0358:[C7H6O-H]+;125.0124:[C6H7O3-2H]+;141.051:[C7H10O3-H]+ UHFFFAOYSA FZELAUWRSAKWRF 59.22792564685573 87.0422_277.5;91.0547_351.5;105.0358_155.4;125.0124_162.8;141.051_166.5 5 38 1182 1182_CNP0180744 0.0024612720997175316 0.520772680324709 InChI=1S/C15H16O3/c1-18-14-4-2-3-12(15(14)17)8-5-11-6-9-13(16)10-7-11/h2-4,6-7,9-10,16-17H,5,8H2,1H3 1324.0;808.0;1772.0;708.0;1772.0 2 87.0422:c([c])([c][O])O[C];91.0547:[c]1[c]c([C])[c][c][c]1;95.0851:[C][C]c([c][c])[c][c];105.0358:[c]1[c][c][c]c(c1[C])[O];111.0791:[c]([c][c][c]O[C])[c][C] 244.109944372 CNP0285611 C15H16O3 87.0422:[C4H5O2+H]+H+;91.0547:[C7H5+H]+H+;95.0851:[C7H8+2H]+H+;105.0358:[C7H5O]+;111.0791:[C7H8O+2H]+H+ UHFFFAOYSA ONFZEXJNGDWHGC 59.099773065127856 87.0422_277.5;91.0547_351.5;95.0851_318.2;105.0358_155.4;111.0791_166.5 5 38 1182 1182_CNP0285611 0.00251517222074656 0.5190840888992098 InChI=1S/C15H16O3/c1-10(2)14-9-12-8-11(4-6-13(12)18-14)5-7-15(16)17-3/h4-8,14H,1,9H2,2-3H3 448.0;1156.0;2144.0;1056.0;2284.0 2 87.0422:[C](=[C])C(=O)O[C];91.0547:[c]1[c][c][c]c([C])[c]1;95.0851:C(=[C])([C])[C][C][c][c];105.0358:[c]1[c][c][c]c([C])c1[O];111.0791:C(=[C])([C])[C]([C])O[c][c] 244.109944372 CNP0312028 C15H16O3 87.0422:[C4H5O2+H]+H+;91.0547:[C7H5+H]+H+;95.0851:[C7H8+2H]+H+;105.0358:[C7H5O]+;111.0791:[C7H9O+H]+H+ UHFFFAOYSA KBPRJGIRBGYADS 58.90814363866773 87.0422_277.5;91.0547_351.5;95.0851_318.2;105.0358_155.4;111.0791_166.5 5 38 1182 1182_CNP0312028 0.0025206457661660167 0.5169078010736812 InChI=1S/C15H16O3/c1-9-4-5-12(8-14(9)16)10(2)6-13-7-11(3)15(17)18-13/h4-8,10,16H,1-3H3 808.0;1156.0;2132.0;1772.0;1156.0 2 91.0547:[c]1[c]c([C])[c][c][c]1;95.0851:[C]([C])[C]=[C][C]=[C][C];105.0358:[c]([c])[c][C]([C])[C]=[C][O];109.1013:[c]([c][c][C])c([c])[C][C];111.0791:[C]([C])[C]=C([C]=[C][C])[O] 244.109944372 CNP0364053 C15H16O3 91.0547:[C7H5+H]+H+;95.0851:[C7H9+H]+H+;105.0358:[C7H7O-2H]+;109.1013:[C8H10+2H]+H+;111.0791:[C7H9O+H]+H+ UHFFFAOYSA LYKZQZBBOGVEJA 58.66116809353555 91.0547_351.5;95.0851_318.2;105.0358_155.4;109.1013_181.3;111.0791_166.5 5 38 1182 1182_CNP0364053 0.0025099658357918228 0.5120738072462906 InChI=1S/C15H16O3/c1-2-3-10-4-6-14(17)12(8-10)13-9-11(16)5-7-15(13)18/h4-9,16-18H,2-3H2,1H3 1684.0;1224.0;796.0;1772.0;1224.0 2 91.0547:[C]([C])[C][c][c][c][c];95.0851:[C]([C])[C]c([c][c])[c];105.0358:[c]1[c]c([C])[c][c]c1[O];109.1013:[C]([C])[C]c([c][c])[c][c];111.0791:[C]([C])[C][c][c][c][c][O] 244.109944372 CNP0410094 C15H16O3 91.0547:[C7H8-H]+;95.0851:[C7H10]+H+;105.0358:[C7H6O-H]+;109.1013:[C8H10+2H]+H+;111.0791:[C7H10O]+H+ UHFFFAOYSA PJMVILRJLVQTBV 58.11258336743417 91.0547_351.5;95.0851_318.2;105.0358_155.4;109.1013_181.3;111.0791_166.5 5 38 1182 1182_CNP0410094 0.0024791214228663465 0.5093833233874028 InChI=1S/C15H16O3/c1-9(2)4-5-11-13-8-10(3)18-15(17)12(13)6-7-14(11)16/h4,6-8,16H,5H2,1-3H3 1684.0;1784.0;1044.0;1224.0;2384.0 2 91.0547:[C]([C]=C([C])[C])[c][c];95.0851:[C]([C]=C([C])[C])[c][c];105.0358:[c]1[c][c][c]c([C])c1[O];111.0791:[C]([C]=C([C])[C])[c][c][O];141.051:[c]([c][c]c(=O)o[c][C])[c][O] 244.109944372 CNP0353623 C15H16O3 91.0547:[C7H8-H]+;95.0851:[C7H8+2H]+H+;105.0358:[C7H5O]+;111.0791:[C7H10O]+H+;141.051:[C7H6O3+2H]+H+ UHFFFAOYSA XQHROGLHTXIFIR 57.80725439857099 91.0547_351.5;95.0851_318.2;105.0358_155.4;111.0791_166.5;141.051_166.5 5 38 1182 1182_CNP0353623 0.002481914784616493 0.5063830906676098 InChI=1S/C15H16O3/c1-8(2)11-6-12-9(3)4-5-10(7-16)13(12)15(18)14(11)17/h4-8,17-18H,1-3H3 1672.0;2648.0;1672.0;2548.0;1784.0;2448.0 2 91.0547:[c]1[c]c([C])[c][c][c]1;95.0851:[C]([C])([C])[c][c][c][c];105.0358:[c]1[c][c][c][c]c1[C]=O;109.1013:[C]([C])([C])[c][c][c][c][C];111.0791:[C]([C])([C])c([c])[c][c][O];125.0124:c([c])([C]=O)[c]c([c][O])[O] 244.109944372 CNP0138341 C15H16O3 91.0547:[C7H5+H]+H+;95.0851:[C7H8+2H]+H+;105.0358:[C7H3O+H]+H+;109.1013:[C8H11+H]+H+;111.0791:[C7H8O+2H]+H+;125.0124:[C6H4O3]+H+ UHFFFAOYSA UBISCFIISWFGTJ 57.46677364836769 91.0547_351.5;95.0851_318.2;105.0358_155.4;109.1013_181.3;111.0791_166.5;125.0124_162.8 6 38 1182 1182_CNP0138341 0.002487866012697023 0.5062194186190019 InChI=1S/C15H16O3/c1-6-10(16)4-8-11(6)13-12(7(2)14(17)18-13)9-5-15(8,9)3/h8-9,12-13H,2,4-5H2,1,3H3 1856.0;1392.0;1592.0;1492.0;1392.0 2 91.0547:[C]([C])([C])C1([C])[C][C]1;95.0851:[C]([C])C1([C])[C][C]1[C];109.1013:[C]([C])=[C][C]C1([C])[C][C]1;111.0791:[C]([C][C]=O)C([C])([C])[C];125.0124:C([C])([C]=O)=[C][C]O[C]=O 244.109944372 CNP0424997 C15H16O3 91.0547:[C7H9-2H]+;95.0851:[C7H10]+H+;109.1013:[C8H10+2H]+H+;111.0791:[C7H9O+H]+H+;125.0124:[C6H4O3]+H+ UHFFFAOYSA KTTIHIGGDOOVBX 57.44819936193662 91.0547_351.5;95.0851_318.2;109.1013_181.3;111.0791_166.5;125.0124_162.8 5 38 1182 1182_CNP0424997 0.002579261541687896 0.5019045950454781 InChI=1S/C15H16O3/c1-15(2)9-8-12-10-11(4-6-13(12)18-15)5-7-14(16)17-3/h4-10H,1-3H3 448.0;1520.0;2144.0;1320.0;1936.0 2 87.0422:[C](=[C])C(=O)O[C];91.0547:[c]1[c]c([C])[c][c][c]1;95.0851:[C](=[C][c][c])[C]([C])[C];105.0358:[c]1[c]c([C])[c][c]c1[O];111.0791:[c]([c])[c]OC([C])([C])[C] 244.109944372 CNP0265886 C15H16O3 87.0422:[C4H5O2+H]+H+;91.0547:[C7H4+2H]+H+;95.0851:[C7H8+2H]+H+;105.0358:[C7H4O]+H+;111.0791:[C7H9O+H]+H+ UHFFFAOYSA AOZKTJDXDYSFAE 56.9585325578863 87.0422_277.5;91.0547_351.5;95.0851_318.2;105.0358_155.4;111.0791_166.5 5 38 1182 1182_CNP0265886 0.0024655103413297784 0.4980819688621908 InChI=1S/C15H16O3/c1-7-4-5-10-8(2)15(17)18-14(10)13-9(3)12(16)6-11(7)13/h10-11,13-14H,1-6H2 1392.0;1408.0;1604.0;1492.0;1392.0 2 95.0851:[C]([C]C(=[C])[C][C])[C];105.0358:C1(=[C])C([C][C]([C])[C]1)=O;109.1013:[C]([C][C]=[C])[C]([C]=[C])[C];111.0791:[C][C]C(=[C])[C][C][C]=O;125.0124:C(=[C])([C]=O)[C][C]O[C]=O 244.109944372 CNP0280472 C15H16O3 95.0851:[C7H10]+H+;105.0358:[C7H6O-H]+;109.1013:[C8H10+2H]+H+;111.0791:[C7H9O+H]+H+;125.0124:[C6H4O3]+H+ UHFFFAOYSA KNQLJJDOGQIMMT 56.52472266639154 95.0851_318.2;105.0358_155.4;109.1013_181.3;111.0791_166.5;125.0124_162.8 5 38 1182 1182_CNP0280472 0.0025745639907910935 0.4881264273853619 InChI=1S/C15H16O3/c1-2-4-9-7-12-10-5-3-6-11(10)15(17)18-14(12)8-13(9)16/h7-8,16H,2-6H2,1H3 1684.0;1784.0;1056.0;1224.0;2184.0 2 91.0547:[C]([C])[C]c([c])[c][c];95.0851:[C]([C])[C]c([c])[c][c];105.0358:c1([C])[c][c][c][c]c1[O];111.0791:[C]([C])[C]c([c])c([c])[O];125.0124:[c]([C])c(=O)o[c][c][c][O] 244.109944372 CNP0294295 C15H16O3 91.0547:[C7H8-H]+;95.0851:[C7H8+2H]+H+;105.0358:[C7H5O]+;111.0791:[C7H10O]+H+;125.0124:[C6H4O3]+H+ UHFFFAOYSA GHJWXFGKLYOTDZ 55.39492023195085 91.0547_351.5;95.0851_318.2;105.0358_155.4;111.0791_166.5;125.0124_162.8 5 38 1182 1182_CNP0294295 0.0024739213415600485 0.4831983919943696 InChI=1S/C15H16O3/c1-7-4-12(16)14-8(2)5-13-11(6-10(7)14)9(3)15(17)18-13/h4,10,13H,5-6H2,1-3H3 1492.0;1592.0;1044.0;1592.0;1616.0 2 91.0547:C([C])(=[C])[C][C]=[C][C];95.0851:C([C])(=[C])[C][C]=[C][C];105.0358:[C]1=[C]C(C(=[C][C])[C]1)=O;109.1013:C([C])(=[C])[C]([C])[C]=[C][C];111.0791:C([C])(=C([C])[C][C])[C]=O 244.109944372 CNP0257928 C15H16O3 91.0547:[C7H8-H]+;95.0851:[C7H8+2H]+H+;105.0358:[C7H5O]+;109.1013:[C8H10+2H]+H+;111.0791:[C7H8O+2H]+H+ UHFFFAOYSA CTXCWPVELDJQRF 54.83566321969175 91.0547_351.5;95.0851_318.2;105.0358_155.4;109.1013_181.3;111.0791_166.5 5 38 1182 1182_CNP0257928 0.0025511672090327126 0.4786137587597682 InChI=1S/C15H16O3/c1-8-4-5-11-7-15(18-14(17)10(11)3)9(2)6-12(16)13(8)15/h6,11H,3-5,7H2,1-2H3 1392.0;1592.0;1920.0;1768.0;1392.0 2 95.0851:[C]([C]C([C])=[C])[C][C];105.0358:[C]([C])=[C]C([C]=[C][C])=O;109.1013:[C]([C][C][C])[C]([C])[C]=[C];111.0791:[C]([C])[C]([C])C(=[C])[C]=O;125.0124:C([C])(=[C][C]=O)[C]O[C]=O 244.109944372 CNP0179755 C15H16O3 95.0851:[C7H10]+H+;105.0358:[C7H7O-2H]+;109.1013:[C8H12]+H+;111.0791:[C7H9O+H]+H+;125.0124:[C6H4O3]+H+ UHFFFAOYSA APCVEXBOZSBQLY 54.31537712560777 95.0851_318.2;105.0358_155.4;109.1013_181.3;111.0791_166.5;125.0124_162.8 5 38 1182 1182_CNP0179755 0.0025249023760248136 0.4693812984071053 InChI=1S/C15H16O3/c1-8-10-7-15(3)5-4-12(16)9(2)11(15)6-13(10)18-14(8)17/h4-5,10-11,13H,1-2,6-7H2,3H3 1856.0;1756.0;1044.0;1592.0;1592.0 2 91.0547:[C](=[C])[C]([C])[C]([C])[C];95.0851:[C](=[C])[C]([C])[C]([C])[C];105.0358:[C]1=[C]C(C(=[C])[C][C]1)=O;109.1013:[C](=[C])C([C])([C])[C][C]=[C];111.0791:[C](=[C][C]=O)C([C])([C])[C] 244.109944372 CNP0077048 C15H16O3 91.0547:[C7H9-2H]+;95.0851:[C7H9+H]+H+;105.0358:[C7H5O]+;109.1013:[C8H10+2H]+H+;111.0791:[C7H8O+2H]+H+ UHFFFAOYSA KEHIFYUJRAWIOZ 53.26763339347698 91.0547_351.5;95.0851_318.2;105.0358_155.4;109.1013_181.3;111.0791_166.5 5 38 1182 1182_CNP0077048 0.0025359991994147973 0.4646298207776824 InChI=1S/C15H16O3/c1-18-13-9-7-12(8-10-13)15(17)14(16)11-5-3-2-4-6-11/h2-10,14-17H,1H3 1672.0;908.0;708.0;1572.0 2 87.0422:[c]([c])[C]([C][O])[O];91.0547:[c]1[c][c][c]c([c]1)[C];105.0358:[c]1[c]c([c][c][c]1)[C][O];141.051:[c]([c][c][C]([C][O])[O])[c]O[C] 244.109944372 CNP0168587 C15H16O3 87.0422:[C4H5O2+H]+H+;91.0547:[C7H4+2H]+H+;105.0358:[C7H4O]+H+;141.051:[C7H9O3]+ UHFFFAOYSA JDBJGKZPEUFETH 52.72841299994974 87.0422_277.5;91.0547_351.5;105.0358_155.4;141.051_166.5 4 38 1182 1182_CNP0168587 0.0024161682027348764 0.4608455985095983 InChI=1S/C15H16O3/c1-18-12-2-3-13-10(8-12)9-15(14(13)17)6-4-11(16)5-7-15/h2-3,8H,4-7,9H2,1H3 1256.0;1439.0;796.0;696.0 2 91.0547:[c]1[c][c][c]c([C])[c]1;95.0851:[C]1[C][C][C][C][C]1[C];105.0358:[c]1[c]c([c][c][c]1)O[C];111.0791:[C]1[C]C([C][C][C]1[C])=O 244.109944372 CNP0059183 C15H16O3 91.0547:[C7H4+2H]+H+;95.0851:[C7H10]+H+;105.0358:[C7H6O-H]+;111.0791:[C7H10O]+H+ UHFFFAOYSA ZFSUWFPOEAUCHE 52.29896136832358 91.0547_351.5;95.0851_318.2;105.0358_155.4;111.0791_166.5 4 38 1182 1182_CNP0059183 0.0024465960699215005 0.4606976546811407 InChI=1S/C15H16O3/c1-8-7-17-11-6-9-4-3-5-10-14(16)18-13(12(8)11)15(9,10)2/h5,7,9,13H,3-4,6H2,1-2H3 1492.0;1592.0;1492.0;2020.0;2051.0 2 95.0851:[C]([C])=[C][C]([C])[C][C];105.0358:c1([C])[c]oc([C][C])[c]1;109.1013:[C]([C])=[C][C]([C])[C]([C])[C];111.0791:[c]([C])[c]o[c][C][C][C];125.0124:c([C])([c]o)[c][C]O[C]=O 244.109944372 CNP0323701 C15H16O3 95.0851:[C7H9+H]+H+;105.0358:[C7H7O-2H]+;109.1013:[C8H11+H]+H+;111.0791:[C7H9O+H]+H+;125.0124:[C6H5O3]+ UHFFFAOYSA KROCVIWNITXTIQ 52.28217199549631 95.0851_318.2;105.0358_155.4;109.1013_181.3;111.0791_166.5;125.0124_162.8 5 38 1182 1182_CNP0323701 0.0025111281719085265 0.4584306444305152 InChI=1S/C15H16O3/c1-8(2)10-6-4-9-5-7-11(17-3)13-12(9)14(10)18-15(13)16/h5,7,10,14H,1,4,6H2,2-3H3 1668.0;1392.0;2032.0;1668.0;1920.0 2 95.0851:[C]([C])[C](C(=[C])[C])[C];105.0358:[c]1[c][c][c][c]c1O[C];109.1013:[C]([C])[C](C(=[C])[C])[C][c];111.0791:[C]([C])[C](C(=[C])[C])[C][O];125.0124:c([c])([c]C(=O)O[C])O[C] 244.109944372 CNP0195592 C15H16O3 95.0851:[C7H11]+;105.0358:[C7H5O]+;109.1013:[C8H11+H]+H+;111.0791:[C7H11O]+;125.0124:[C6H5O3]+ UHFFFAOYSA ZWXLATVUKXJMGZ 52.02490083590947 95.0851_318.2;105.0358_155.4;109.1013_181.3;111.0791_166.5;125.0124_162.8 5 38 1182 1182_CNP0195592 0.0024835607692797 0.4566833484366107 InChI=1S/C15H16O3/c1-9-8-17-5-4-15(3)7-13-11(6-12(9)15)10(2)14(16)18-13/h4-5,7-8,12H,6H2,1-3H3 1868.0;1756.0;1244.0;1616.0;1756.0 2 91.0547:C([C])(=[C])[C][C]([C])[C];95.0851:[C]([C])[C][C][C]=[C][C];105.0358:[C]1=[C][C]([C])[C][C]=[C]O1;109.1013:[C]=[C][C]([C])[C]C([C])=[C];111.0791:[C](=[C])O[C]=C([C])[C][C] 244.109944372 CNP0166108 C15H16O3 91.0547:[C7H9-2H]+;95.0851:[C7H9+H]+H+;105.0358:[C7H7O-2H]+;109.1013:[C8H10+2H]+H+;111.0791:[C7H9O+H]+H+ UHFFFAOYSA ASHFJTARVFWHHX 51.82660933441792 91.0547_351.5;95.0851_318.2;105.0358_155.4;109.1013_181.3;111.0791_166.5 5 38 1182 1182_CNP0166108 0.0024438125692010904 0.4497877989545838 InChI=1S/C15H16O3/c1-9(2)12-5-4-11(8-16)13-6-3-10(15(17)18)7-14(12)13/h3-7,9,16H,8H2,1-2H3,(H,17,18) 1772.0;1672.0;1572.0;1784.0;1672.0 2 91.0547:[c]([c][c])[c][C]([C])[C];95.0851:[c]([c][c])[c][C]([C])[C];105.0358:[c]1[c]c([C][O])[c][c][c]1;109.1013:[c]([c][c][C])[c][C]([C])[C];111.0791:[c]([c][c][C][O])[c][C][C] 244.109944372 CNP0356607 C15H16O3 91.0547:[C7H9-2H]+;95.0851:[C7H9+H]+H+;105.0358:[C7H5O]+;109.1013:[C8H10+2H]+H+;111.0791:[C7H9O+H]+H+ UHFFFAOYSA XDFBDNHBCVBCQX 51.04406941835886 91.0547_351.5;95.0851_318.2;105.0358_155.4;109.1013_181.3;111.0791_166.5 5 38 1182 1182_CNP0356607 0.002419226126991784 0.4476701025776507 InChI=1S/C15H16O3/c1-3-11-6-13(17)9-15(7-11)18-14-5-10(2)4-12(16)8-14/h4-9,16-17H,3H2,1-2H3 720.0;1784.0;808.0;1324.0 2 91.0547:c1([C])[c][c][c][c][c]1;95.0851:[C]([C])c([c])[c][c][c];105.0358:c1([C])[c]c([c][c][c]1)[O];111.0791:[C]([C])c([c]c([c])[O])[c] 244.109944372 CNP0434829 C15H16O3 91.0547:[C7H6]+H+;95.0851:[C7H8+2H]+H+;105.0358:[C7H6O-H]+;111.0791:[C7H9O+H]+H+ UHFFFAOYSA VBTSULDLXWYFGB 50.80374311088138 91.0547_351.5;95.0851_318.2;105.0358_155.4;111.0791_166.5 4 38 1182 1182_CNP0434829 0.0023595810806164926 0.4476351229852826 InChI=1S/C15H16O3/c1-9-6-13-10(2)8-18-15(13)7-12(9)14(17)5-4-11(3)16/h6-8H,4-5H2,1-3H3 896.0;1803.0;2779.0;1324.0;1772.0 2 87.0422:[C]([C][C]=O)[C]=O;91.0547:c1([C])[c][c][c][c][c]1;95.0851:[c]([C])[c][c]c([C])[c];105.0358:c1([C])[c]oc([c])c1[c];111.0791:[C]([C])C([c]c([C])[c])=O 244.109944372 CNP0131983 C15H16O3 87.0422:[C4H4O2+2H]+H+;91.0547:[C7H5+H]+H+;95.0851:[C7H8+2H]+H+;105.0358:[C7H6O-H]+;111.0791:[C7H8O+2H]+H+ UHFFFAOYSA BIQIXQNJOKXALH 50.799773459536425 87.0422_277.5;91.0547_351.5;95.0851_318.2;105.0358_155.4;111.0791_166.5 5 38 1182 1182_CNP0131983 0.0024126394721772308 0.4439384556828873 InChI=1S/C15H16O3/c1-7-4-5-10-9(3)15(17)18-14(10)13-8(2)6-11(16)12(7)13/h4-6,9-10,13-14H,1-3H3 1756.0;1920.0;1044.0;1768.0;1616.0 2 87.0422:[C]([C])C(=O)O[C];95.0851:[C](=[C][C][C])[C][C][C];105.0358:C1([C])=[C]C(C(=[C])[C]1)=O;109.1013:[C](=[C][C][C])[C]([C][C])[C];111.0791:[C](=[C])[C]([C]([C])[C]=O)[C] 244.109944372 CNP0262498 C15H16O3 87.0422:[C4H5O2+H]+H+;95.0851:[C7H10]+H+;105.0358:[C7H5O]+;109.1013:[C8H11+H]+H+;111.0791:[C7H8O+2H]+H+ UHFFFAOYSA ZCQUVYYTTJUIOH 50.38025798393079 87.0422_277.5;95.0851_318.2;105.0358_155.4;109.1013_181.3;111.0791_166.5 5 38 1182 1182_CNP0262498 0.0024754071751171927 0.4388180624030817 InChI=1S/C15H16O3/c1-16-13-9-6-12(7-10-13)8-11-14-4-3-5-15(17-2)18-14/h4-11H,3H2,1-2H3 708.0;1172.0;708.0;1532.0 2 87.0422:[C]([C])=C(O[C])[O];91.0547:[c]1[c]c([c][c][c]1)[C];105.0358:[C]=1[C][C]=[C]OC1[C]=[C];111.0791:[C]([C][C]=[C]O[C])=[C][C] 244.109944372 CNP0233304 C15H16O3 87.0422:[C4H6O2]+H+;91.0547:[C7H4+2H]+H+;105.0358:[C7H5O]+;111.0791:[C7H8O+2H]+H+ UHFFFAOYSA IIQCDGLGMWLKBS 49.79917127897531 87.0422_277.5;91.0547_351.5;105.0358_155.4;111.0791_166.5 4 38 1182 1182_CNP0233304 0.0023497928169161535 0.4376225862177968 InChI=1S/C15H16O3/c1-11-8-14(18-9-11)15(16)12(2)4-3-5-13-6-7-17-10-13/h3,5-10,12H,4H2,1-2H3 1903.0;1772.0;1672.0;1903.0;1772.0 2 87.0422:[C]([C])C([c]o)=O;91.0547:[C]([C]=[C][c][c])[C][C];95.0851:[C]([C]=[C][c][c])[C][C];109.1013:[C]([C]=[C]c([c])[c])[C][C];111.0791:[C]([C]=[C][c])[C]([C])[C]=O 244.109944372 CNP0245688 C15H16O3 87.0422:[C4H4O2+2H]+H+;91.0547:[C7H9-2H]+;95.0851:[C7H9+H]+H+;109.1013:[C8H10+2H]+H+;111.0791:[C7H8O+2H]+H+ UHFFFAOYSA NRWXWRZNEGCBQV 49.66350292707359 87.0422_277.5;91.0547_351.5;95.0851_318.2;109.1013_181.3;111.0791_166.5 5 38 1182 1182_CNP0245688 0.0023614692242953845 0.4370322417656043 InChI=1S/C15H16O3/c1-18-13-4-2-3-11(9-13)5-6-12-7-8-14(16)15(17)10-12/h2-4,7-10,16-17H,5-6H2,1H3 808.0;1772.0;708.0;1672.0 2 91.0547:[c]1[c][c][c][c]c1[C];95.0851:[c]([c][c])c([C][C])[c];105.0358:[c]1[c]c([C])[c]c([c]1)[O];111.0791:[C][C]c([c])[c][c]O[C] 244.109944372 CNP0184896 C15H16O3 91.0547:[C7H5+H]+H+;95.0851:[C7H8+2H]+H+;105.0358:[C7H5O]+;111.0791:[C7H9O+H]+H+ UHFFFAOYSA YUVBDEAQIYNGSK 49.5965078167827 91.0547_351.5;95.0851_318.2;105.0358_155.4;111.0791_166.5 4 38 1182 1182_CNP0184896 0.0023788669653966813 0.4370322417656043 InChI=1S/C15H16O3/c1-18-15-6-4-11(5-7-15)2-3-12-8-13(16)10-14(17)9-12/h4-10,16-17H,2-3H2,1H3 808.0;1772.0;708.0;1672.0 2 91.0547:[c]1[c]c([C])[c][c][c]1;95.0851:[C][C]c([c][c])[c][c];105.0358:c1([C])[c][c][c]c([c]1)[O];111.0791:[C][C][c][c][c][c]O[C] 244.109944372 CNP0254590 C15H16O3 91.0547:[C7H5+H]+H+;95.0851:[C7H8+2H]+H+;105.0358:[C7H5O]+;111.0791:[C7H9O+H]+H+ UHFFFAOYSA IESUMHOMOBBTGP 49.5965078167827 91.0547_351.5;95.0851_318.2;105.0358_155.4;111.0791_166.5 4 38 1182 1182_CNP0254590 0.0023795270212297183 0.4370322417656043 InChI=1S/C15H16O3/c1-18-15-5-3-2-4-12(15)7-6-11-8-13(16)10-14(17)9-11/h2-5,8-10,16-17H,6-7H2,1H3 808.0;1772.0;708.0;1672.0 2 91.0547:[c]1[c][c]c([C])[c][c]1;95.0851:[c]([c][c][c][C][C])[c];105.0358:c1([C])[c][c][c]c([c]1)[O];111.0791:[c]([c])c([c][C][C])O[C] 244.109944372 CNP0291237 C15H16O3 91.0547:[C7H5+H]+H+;95.0851:[C7H8+2H]+H+;105.0358:[C7H5O]+;111.0791:[C7H9O+H]+H+ UHFFFAOYSA ZXGSOIIHJOKSSX 49.5965078167827 91.0547_351.5;95.0851_318.2;105.0358_155.4;111.0791_166.5 4 38 1182 1182_CNP0291237 0.002369051177311678 0.4370322417656043 InChI=1S/C15H16O3/c1-18-15-4-2-3-11(9-15)5-6-12-7-13(16)10-14(17)8-12/h2-4,7-10,16-17H,5-6H2,1H3 808.0;1772.0;708.0;1672.0 2 91.0547:[c]1[c][c][c][c]c1[C];95.0851:[c]([c][c])c([C][C])[c];105.0358:c1([C])[c][c][c]c([c]1)[O];111.0791:[C][C]c([c])[c][c]O[C] 244.109944372 CNP0384771 C15H16O3 91.0547:[C7H5+H]+H+;95.0851:[C7H8+2H]+H+;105.0358:[C7H5O]+;111.0791:[C7H9O+H]+H+ UHFFFAOYSA JNOLLWPLUCJHQT 49.5965078167827 91.0547_351.5;95.0851_318.2;105.0358_155.4;111.0791_166.5 4 38 1182 1182_CNP0384771 0.002378482627169035 0.4349807253797338 InChI=1S/C15H16O3/c1-10(2)8-14(16)9-11(3)12-4-6-13(7-5-12)15(17)18/h4-9H,1-3H3,(H,17,18) 1572.0;808.0;1191.0;896.0 2 91.0547:[c][c]c([c])C([C])=[C];105.0358:[c]1[c][c][c][c]c1[C]=O;109.1013:C([C])([C])=[C][C][C]=[C][C];111.0791:[C]([C])=[C]C([C]=[C][C])=O 244.109944372 CNP0155068 C15H16O3 91.0547:[C7H7]+;105.0358:[C7H3O+H]+H+;109.1013:[C8H11+H]+H+;111.0791:[C7H8O+2H]+H+ UHFFFAOYSA YDSABZMFSRCMEP 49.36369193103243 91.0547_351.5;105.0358_155.4;109.1013_181.3;111.0791_166.5 4 38 1182 1182_CNP0155068 0.0023712035873222144 0.4281735142041459 InChI=1S/C15H16O3/c16-9-8-12-4-6-14(7-5-12)18-15-3-1-2-13(10-15)11-17/h1-7,10,16-17H,8-9,11H2 1784.0;708.0;808.0;1324.0 2 87.0422:[c]([c][c][O])[C][O];91.0547:[c]1[c]c([c][c][c]1)[C];105.0358:[c]1[c]c([c][c]c1[O])[C];111.0791:[c][c]c([c][c])[C][C][O] 244.109944372 CNP0356213 C15H16O3 87.0422:[C4H4O2+2H]+H+;91.0547:[C7H6]+H+;105.0358:[C7H6O-H]+;111.0791:[C7H9O+H]+H+ UHFFFAOYSA QCOUCGXKBLJMEO 48.5911770682466 87.0422_277.5;91.0547_351.5;105.0358_155.4;111.0791_166.5 4 38 1182 1182_CNP0356213 0.0023408863354100868 0.4270372326052479 InChI=1S/C15H16O3/c1-10-4-12(16)8-14(6-10)18-15-7-11(2)5-13(9-15)17-3/h4-9,16H,1-3H3 1784.0;720.0;808.0;1324.0 2 87.0422:[c]([c][c][O])O[C];91.0547:c1([C])[c][c][c][c][c]1;105.0358:[c]1[c]c([c][c][c]1)O[C];111.0791:c([C])([c]c([c])O[C])[c] 244.109944372 CNP0125024 C15H16O3 87.0422:[C4H4O2+2H]+H+;91.0547:[C7H6]+H+;105.0358:[C7H6O-H]+;111.0791:[C7H9O+H]+H+ UHFFFAOYSA MCACKYTWGZKQCS 48.462226400959146 87.0422_277.5;91.0547_351.5;105.0358_155.4;111.0791_166.5 4 38 1182 1182_CNP0125024 0.0023152687031756623 0.4191171544049273 InChI=1S/C15H16O3/c1-7-4-5-10(16)13-11(7)9(3)12-8(2)6-18-15(12)14(13)17/h6-7,17H,4-5H2,1-3H3 2067.0;2167.0;2120.0;2284.0;2184.0 2 91.0547:[C]1[C][C]([C])[c][c][C]1;95.0851:[C]1[C][C]([C])[c][c][C]1;105.0358:[C]([C])c([c][C])[c][C]=O;109.1013:[C][C][C]([C])[c]c([C])[c];125.0124:C([C])([c]c([c]o[c])[O])=O 244.109944372 CNP0105055 C15H16O3 91.0547:[C7H8-H]+;95.0851:[C7H8+2H]+H+;105.0358:[C7H7O-2H]+;109.1013:[C8H11+H]+H+;125.0124:[C6H4O3]+H+ UHFFFAOYSA NDJUBPMEWUVPGM 47.56341806868418 91.0547_351.5;95.0851_318.2;105.0358_155.4;109.1013_181.3;125.0124_162.8 5 38 1182 1182_CNP0105055 0.0023693923555433488 0.3977411310860153 InChI=1S/C15H16O3/c1-9-7-13(17)8-14(18)15(9)10(2)11-3-5-12(16)6-4-11/h3-8,10,16-18H,1-2H3 1672.0;1772.0;708.0;1672.0 2 91.0547:[c][c]c([c][c])[C][C];95.0851:[c][c]c([c][c])[C][C];105.0358:c1([C])[c][c][c]c([c]1)[O];111.0791:c([C])([c])c([C][C])[c][O] 244.109944372 CNP0381902 C15H16O3 91.0547:[C7H8-H]+;95.0851:[C7H8+2H]+H+;105.0358:[C7H5O]+;111.0791:[C7H9O+H]+H+ UHFFFAOYSA KRXSLUWZEBPRRR 45.137564764715 91.0547_351.5;95.0851_318.2;105.0358_155.4;111.0791_166.5 4 38 1182 1182_CNP0381902 0.0022810481549830498 0.3966558074643318 InChI=1S/C15H16O3/c1-8-6-13-11(9(2)14(16)18-13)7-12-10(8)4-5-15(12,3)17/h6-7,17H,4-5H2,1-3H3 1320.0;1592.0;1680.0;1060.0 2 91.0547:[C]1[C][c]c([c])[C]1[C];95.0851:[C][C]c([c][C])[c][c];105.0358:c([C])(c([c])-[c][c])c=O;111.0791:[C]1[C][c]c([c])C1([C])[O] 244.109944372 CNP0188996 C15H16O3 91.0547:[C7H7]+;95.0851:[C7H8+2H]+H+;105.0358:[C7H5O]+;111.0791:[C7H9O+H]+H+ UHFFFAOYSA DKXQZTBLMOOZTA 45.0143970522618 91.0547_351.5;95.0851_318.2;105.0358_155.4;111.0791_166.5 4 38 1182 1182_CNP0188996 0.0023132274266445215 0.3949314625276424 InChI=1S/C15H16O3/c1-7(2)12-9-4-8(3)5-11-13(9)10(6-18-11)14(16)15(12)17/h4-5,7,16-17H,6H2,1-3H3 2296.0;2196.0;2284.0;2548.0;2448.0 2 91.0547:[c]([C])[c][c][c][c][c];105.0358:[c]([C])[c]c([c][c][c])[O];109.1013:[C]([C])([C])[c][c][c][c][C];111.0791:[C]([C])([C])c([c][c])[c][O];125.0124:c1([C]O[c][c]1)c([c][O])[O] 244.109944372 CNP0105929 C15H16O3 91.0547:[C7H5+H]+H+;105.0358:[C7H5O]+;109.1013:[C8H11+H]+H+;111.0791:[C7H9O+H]+H+;125.0124:[C6H4O3]+H+ UHFFFAOYSA UACUHHDLYFQIDS 44.81871014644945 91.0547_351.5;105.0358_155.4;109.1013_181.3;111.0791_166.5;125.0124_162.8 5 38 1182 1182_CNP0105929 0.0022919984725701327 0.3918759835969881 InChI=1S/C15H16O3/c1-10(9-16)2-3-12-6-11-4-5-14(17)7-13(11)8-15(12)18/h2,4-6,8,16,18H,3,7,9H2,1H3 1684.0;1784.0;1044.0;1224.0 2 91.0547:[C]([C]=C([C])[C])[c][c];95.0851:[C]([C]=C([C])[C])[c][c];105.0358:[c]1[c]c([C])c([c][c]1)[O];111.0791:[C]([C]=C([C])[C][O])[c][c] 244.109944372 CNP0090495 C15H16O3 91.0547:[C7H8-H]+;95.0851:[C7H8+2H]+H+;105.0358:[C7H5O]+;111.0791:[C7H10O]+H+ UHFFFAOYSA BNKPLHIVTXAWFZ 44.47195979215983 91.0547_351.5;95.0851_318.2;105.0358_155.4;111.0791_166.5 4 38 1182 1182_CNP0090495 0.0023050715520022053 0.3811576407837906 InChI=1S/C15H16O3/c1-7-10(16)6-8-5-9-11(17)13(2,3)12-15(9,18-12)14(7,8)4/h5-7,12H,1-4H3 1539.0;1639.0;1408.0;1392.0 2 91.0547:[C]1([C])[C][C]=[C][C]1[C];95.0851:[C]1([C])[C][C]=[C][C]1[C];105.0358:C1([C])=[C]C([C][C]1[C])=O;111.0791:[C]([C])([C])[C]1[C]([C][C])O1 244.109944372 CNP0175031 C15H16O3 91.0547:[C7H8-H]+;95.0851:[C7H8+2H]+H+;105.0358:[C7H6O-H]+;111.0791:[C7H10O]+H+ UHFFFAOYSA ZPLMTMIKIAMSBW 43.25559101586524 91.0547_351.5;95.0851_318.2;105.0358_155.4;111.0791_166.5 4 38 1182 1182_CNP0175031 0.0023415125033527467 0.379376978828765 InChI=1S/C15H16O3/c1-7-4-12(17)13-8(2)6-18-15(13)14-9(3)11(16)5-10(7)14/h6-7,10H,4-5H2,1-3H3 1392.0;1244.0;1392.0;1920.0 2 95.0851:[C]([C])([C])[C][C]=[C][C];105.0358:C=1([C])C([C][C]([C])[C]1)=O;109.1013:[C]([C])([C])[C]([C])[C]=[C][C];111.0791:[C]([C])[C][C]C([C][C])=O 244.109944372 CNP0266325 C15H16O3 95.0851:[C7H10]+H+;105.0358:[C7H7O-2H]+;109.1013:[C8H12]+H+;111.0791:[C7H10O]+H+ UHFFFAOYSA CLAPLFAABVVYOH 43.05351298561584 95.0851_318.2;105.0358_155.4;109.1013_181.3;111.0791_166.5 4 38 1182 1182_CNP0266325 0.0023001644035935843 0.3772353458589225 InChI=1S/C15H16O3/c1-10(2)4-7-12-13(17-3)8-5-11-6-9-14(16)18-15(11)12/h4-10H,1-3H3 1684.0;1784.0;1056.0;1672.0 2 91.0547:[C](=[C][C]([C])[C])[c][c];95.0851:[C](=[C][C]([C])[C])[c][c];105.0358:[c]1[c][c][c][c]c1O[C];111.0791:[C](=[C][C][C])[c][c]O[C] 244.109944372 CNP0280304 C15H16O3 91.0547:[C7H8-H]+;95.0851:[C7H8+2H]+H+;105.0358:[C7H5O]+;111.0791:[C7H9O+H]+H+ UHFFFAOYSA QQWKWTAYQQZAMH 42.810470239157695 91.0547_351.5;95.0851_318.2;105.0358_155.4;111.0791_166.5 4 38 1182 1182_CNP0280304 0.002255509866032676 0.3766010787343848 InChI=1S/C15H16O3/c1-7-4-5-10-9(3)15(17)18-14(10)13-8(2)6-11(16)12(7)13/h6,10,12-14H,1,3-5H2,2H3 1756.0;1044.0;1604.0;1616.0 2 95.0851:[C]([C][C]=[C])[C][C]=[C];105.0358:[C](=[C])[C]1C([C]=[C][C]1)=O;109.1013:[C]([C][C]=[C])[C]([C]=[C])[C];111.0791:[C]([C])[C](C(=[C])[C]=O)[C] 244.109944372 CNP0279808 C15H16O3 95.0851:[C7H9+H]+H+;105.0358:[C7H5O]+;109.1013:[C8H10+2H]+H+;111.0791:[C7H8O+2H]+H+ UHFFFAOYSA LNUVDNOMSJMTDJ 42.738490574057984 95.0851_318.2;105.0358_155.4;109.1013_181.3;111.0791_166.5 4 38 1182 1182_CNP0279808 0.0023808806438213054 0.36942781907329 InChI=1S/C15H16O3/c1-9(2)8-17-12-5-6-13-10(3)11(4)15(16)18-14(13)7-12/h5-7H,1,8H2,2-4H3 1932.0;2384.0;1056.0;1324.0 2 91.0547:c([C])([c][C])c([c])[c];95.0851:[c]([c])[c]c([C])[c][C];105.0358:[c]1[c]c([c][c][c]1)O[C];111.0791:C(=[C])([C])[C]Oc([c])[c] 244.109944372 CNP0177458 C15H16O3 91.0547:[C7H7]+;95.0851:[C7H8+2H]+H+;105.0358:[C7H5O]+;111.0791:[C7H9O+H]+H+ UHFFFAOYSA XTCPLNYSELTQER 41.92443477941913 91.0547_351.5;95.0851_318.2;105.0358_155.4;111.0791_166.5 4 38 1182 1182_CNP0177458 0.0022518416131380717 0.3684963218464586 InChI=1S/C15H16O3/c1-7-4-5-10-9(3)15(17)18-14(10)13-8(2)6-11(16)12(7)13/h6,13-14H,4-5H2,1-3H3 1920.0;1044.0;1768.0;1616.0 2 95.0851:[C]([C][C][C])[C]=[C][C];105.0358:C1([C])=[C]C(C(=[C])[C]1)=O;109.1013:[C]([C][C][C])C(=[C][C])[C];111.0791:[C]([C])C(=C([C])[C]=O)[C] 244.109944372 CNP0325203 C15H16O3 95.0851:[C7H10]+H+;105.0358:[C7H5O]+;109.1013:[C8H11+H]+H+;111.0791:[C7H8O+2H]+H+ UHFFFAOYSA XWPUMNNQRVKEPX 41.818724021546416 95.0851_318.2;105.0358_155.4;109.1013_181.3;111.0791_166.5 4 38 1182 1182_CNP0325203 0.0023507778805780034 0.3684963218464586 InChI=1S/C15H16O3/c1-7-4-5-10-9(3)15(17)18-14(10)13-8(2)6-11(16)12(7)13/h6,10,13-14H,3-5H2,1-2H3 1920.0;1044.0;1768.0;1616.0 2 95.0851:[C]([C][C][C])[C][C]=[C];105.0358:C1([C])=[C]C(C(=[C])[C]1)=O;109.1013:[C]([C][C][C])[C]([C]=[C])[C];111.0791:[C]([C])[C](C(=[C])[C]=O)[C] 244.109944372 CNP0408686 C15H16O3 95.0851:[C7H10]+H+;105.0358:[C7H5O]+;109.1013:[C8H11+H]+H+;111.0791:[C7H8O+2H]+H+ UHFFFAOYSA SKNVIAFTENCNGB 41.818724021546416 95.0851_318.2;105.0358_155.4;109.1013_181.3;111.0791_166.5 4 38 1182 1182_CNP0408686 0.0023665055368987586 0.3654119927502756 InChI=1S/C15H16O3/c1-10-3-5-12(15(2,18)9-17)7-14-11(8-16)4-6-13(10)14/h3-8,17-18H,9H2,1-2H3 1224.0;1572.0;1224.0;1772.0 2 87.0422:C([C])([C][O])([c])[O];91.0547:[c][c]c([C])[c][c][c];105.0358:[c]1[c]c([C]=O)c([c])-[c]1;111.0791:[c]([c][c][C])[c][C]([C])[O] 244.109944372 CNP0108036 C15H16O3 87.0422:[C4H7O2]+;91.0547:[C7H7]+;105.0358:[C7H4O]+H+;111.0791:[C7H8O+2H]+H+ UHFFFAOYSA RZWPHZPNMHFTTR 41.46869961256833 87.0422_277.5;91.0547_351.5;105.0358_155.4;111.0791_166.5 4 38 1182 1182_CNP0108036 0.002241618407149611 0.3647630331290062 InChI=1S/C15H16O3/c1-7(2)12-10-5-9(4)14(17)15(18)13(10)8(3)6-11(12)16/h5-7,16H,1-4H3 1920.0;1044.0;1784.0;1672.0 2 91.0547:[c]([C])[c][c][C]=[C][C];105.0358:c1([C])[c]c([c][c][c]1)[O];109.1013:[C]([C])([C])[c][c][c][c][C];111.0791:[C]([C])[c]c([c][c][C])[O] 244.109944372 CNP0312956 C15H16O3 91.0547:[C7H7]+;105.0358:[C7H5O]+;109.1013:[C8H10+2H]+H+;111.0791:[C7H9O+H]+H+ UHFFFAOYSA KAIIHLMDZDKJOC 41.39505257270914 91.0547_351.5;105.0358_155.4;109.1013_181.3;111.0791_166.5 4 38 1182 1182_CNP0312956 0.002264325859085448 0.3642912344083373 InChI=1S/C15H16O3/c1-5-15(4)6-10-11(8(2)7-17-10)13-12(15)9(3)14(16)18-13/h5,7,12-13H,1,3,6H2,2,4H3 1756.0;1756.0;2151.0;2051.0 2 95.0851:[C](=[C])[C]([C])[C][C]=[C];109.1013:[C](=[C])C([C])([C])[C][C]=[C];111.0791:[C](=[C])C([C])([C][c]o)[C];125.0124:c([C])([c]o)[c][C]O[C]=O 244.109944372 CNP0256256 C15H16O3 95.0851:[C7H9+H]+H+;109.1013:[C8H11+H]+H+;111.0791:[C7H9O+H]+H+;125.0124:[C6H5O3]+ UHFFFAOYSA VXZIFOKTSURLNL 41.34151059868208 95.0851_318.2;109.1013_181.3;111.0791_166.5;125.0124_162.8 4 38 1182 1182_CNP0256256 0.0023056384178694227 0.3613989453068638 InChI=1S/C15H16O3/c1-8-4-3-5-10-12(8)11(6-16)13-9(2)7-18-15(13)14(10)17/h6-8,17H,3-5H2,1-2H3 1224.0;1967.0;1772.0;1772.0 2 95.0851:[C]1[C][C][c][c][C]1[C];105.0358:c1([C])[c]o[c]c1[c][C];109.1013:[C]1[C][C][c]c([C]1[C])[c];111.0791:[C]1[C][C]c([c][C]1)[c][O] 244.109944372 CNP0326783 C15H16O3 95.0851:[C7H10]+H+;105.0358:[C7H5O]+;109.1013:[C8H10+2H]+H+;111.0791:[C7H8O+2H]+H+ UHFFFAOYSA DPPNXGXKFMEGBU 41.013279806257934 95.0851_318.2;105.0358_155.4;109.1013_181.3;111.0791_166.5 4 38 1182 1182_CNP0326783 0.0022737968342586576 0.3529235830614948 InChI=1S/C15H16O3/c1-17-10-12-4-8-15(9-5-12)18-11-13-2-6-14(16)7-3-13/h2-9,16H,10-11H2,1H3 720.0;796.0;1324.0 2 91.0547:[c]1[c]c([c][c][c]1)[C];105.0358:[c]1[c][c][c][c]c1O[C];111.0791:[c][c]c([c][c])[C]O[C] 244.109944372 CNP0318359 C15H16O3 91.0547:[C7H6]+H+;105.0358:[C7H6O-H]+;111.0791:[C7H9O+H]+H+ UHFFFAOYSA JMZZLVBQLUTYJA 40.05145518628412 91.0547_351.5;105.0358_155.4;111.0791_166.5 3 38 1182 1182_CNP0318359 0.0022120909777331634 0.3507191453445807 InChI=1S/C15H16O3/c1-9-3-2-4-12-10(6-16)5-13-11(7-17)8-18-15(13)14(9)12/h5-6,8-9,17H,2-4,7H2,1H3 1224.0;2020.0;1772.0;2284.0 2 95.0851:[C]1[C][C][c][c][C]1[C];105.0358:[C]([C])[c][c]c([c])[C]=O;109.1013:[C]1[C][C]c([c])[c][C]1[C];111.0791:[C]([C])[C]([C])[c][c]o[c] 244.109944372 CNP0290506 C15H16O3 95.0851:[C7H10]+H+;105.0358:[C7H6O-H]+;109.1013:[C8H10+2H]+H+;111.0791:[C7H9O+H]+H+ UHFFFAOYSA NZMGDAUZVBYQMV 39.80128505692056 95.0851_318.2;105.0358_155.4;109.1013_181.3;111.0791_166.5 4 38 1182 1182_CNP0290506 0.002275273261822297 0.3452570064944238 InChI=1S/C15H16O3/c1-8(2)14-13(16)11-5-4-10-6-9(3)17-7-12(10)15(11)18-14/h4-6,8,14H,7H2,1-3H3 1156.0;1932.0;1572.0;1932.0 2 87.0422:[C]([C])[C]([C]=O)[O];91.0547:[c]([c][c][C]=[C][C])[c];105.0358:[c][c]c1[C]=[C]O[C][c]1;111.0791:[C]([C])([C])[C]O[c][c][C] 244.109944372 CNP0219738 C15H16O3 87.0422:[C4H5O2+H]+H+;91.0547:[C7H6]+H+;105.0358:[C7H5O]+;111.0791:[C7H10O]+H+ UHFFFAOYSA SVFIJYQKYCVHPU 39.18141543109224 87.0422_277.5;91.0547_351.5;105.0358_155.4;111.0791_166.5 4 38 1182 1182_CNP0219738 0.0022370380933530664 0.3362253995807591 InChI=1S/C15H16O3/c1-8(2)11-4-3-9-7-18-13-6-10(15(16)17)5-12(11)14(9)13/h5-8,11H,3-4H2,1-2H3,(H,16,17) 1920.0;2284.0;2184.0;2184.0 2 95.0851:[C]([C])([C])[C]([C])[c][c];105.0358:[C][C][c][c]c([c])o[c];109.1013:[C]([C])[C]([C]([C])[C])[c][c];125.0124:c([c])([c][c]o[c])C(=O)[O] 244.109944372 CNP0071425 C15H16O3 95.0851:[C7H11]+;105.0358:[C7H6O-H]+;109.1013:[C8H13]+;125.0124:[C6H4O3]+H+ UHFFFAOYSA FHHBRHPDGKEYIF 38.15646550730167 95.0851_318.2;105.0358_155.4;109.1013_181.3;125.0124_162.8 4 38 1182 1182_CNP0071425 0.002240331829977689 0.3331116127250828 InChI=1S/C15H16O3/c1-8-3-4-11-10(6-16)5-12-13(9(2)7-18-12)14(11)15(8)17/h5,7-8,16H,3-4,6H2,1-2H3 2067.0;2167.0;1572.0;2184.0 2 91.0547:[C]1[C][C]([C])[C][c][c]1;95.0851:[C]1[C][C]([C])[C][c][c]1;105.0358:c1([C])[c]oc([c][c])[c]1;111.0791:[C]([C][C][C])[c][c][C][O] 244.109944372 CNP0279185 C15H16O3 91.0547:[C7H8-H]+;95.0851:[C7H8+2H]+H+;105.0358:[C7H5O]+;111.0791:[C7H11O]+ UHFFFAOYSA SZOPCKPNYNJXGG 37.80309809096772 91.0547_351.5;95.0851_318.2;105.0358_155.4;111.0791_166.5 4 38 1182 1182_CNP0279185 0.002237847406776069 0.3294929566546365 InChI=1S/C10H16N2O5/c1-2-6(5-13)4-12-9(15)8(14)3-7(11)10(16)17/h2,4,7-8,13-14H,1,3,5,11H2,(H,12,15)(H,16,17) 448.0;896.0 2 87.0422:[C]([C])(C(=O)[O])[N];141.051:[C](=[C]N=C([C]([C])[O])[O])[C][O] 244.105921612 CNP0415627 C10H16N2O5 87.0422:[C3H6NO2-H]+;141.051:[C6H9NO3-2H]+ UHFFFAOYSA VYDAYIZJJUOQMT 37.39243570285862 87.0422_277.5;141.051_166.5 2 38 1182 1182_CNP0415627 0.0021596399563282138 0.3190108949718412 InChI=1S/C15H16O3/c1-7-4-5-10(16)13-9(3)11-8(2)6-18-15(11)14(17)12(7)13/h6-7,17H,4-5H2,1-3H3 2067.0;2167.0;2120.0;2415.0 2 91.0547:[C]1[C][C]([C])[c][c][C]1;95.0851:[C]1[C][C]([C])[c][c][C]1;105.0358:[C]([C])[c]c([c][C])[C]=O;111.0791:[C][C][C]([C])[c]c([c])[O] 244.109944372 CNP0113327 C15H16O3 91.0547:[C7H8-H]+;95.0851:[C7H8+2H]+H+;105.0358:[C7H7O-2H]+;111.0791:[C7H9O+H]+H+ UHFFFAOYSA BDSJUQVHHBRBAC 36.202881238669725 91.0547_351.5;95.0851_318.2;105.0358_155.4;111.0791_166.5 4 38 1182 1182_CNP0113327 0.002204471568673101 0.3078956835069243 InChI=1S/C15H16O3/c1-8-3-5-12-10(7-16)4-6-11-9(2)15(17)18-14(11)13(8)12/h3,7,11,13-14H,2,4-6H2,1H3 1044.0;1044.0;1616.0 2 91.0547:[C]1[C]=C([C])[C]C1=[C];105.0358:[C]1[C]=[C][C]C1=[C][C]=O;111.0791:[C]([C])[C](C(=[C])[C]=O)[C] 244.109944372 CNP0158567 C15H16O3 91.0547:[C7H7]+;105.0358:[C7H5O]+;111.0791:[C7H8O+2H]+H+ UHFFFAOYSA CDWIZINAAVFHAS 34.94147391073941 91.0547_351.5;105.0358_155.4;111.0791_166.5 3 38 1182 1182_CNP0158567 0.002269297843819689 0.3076709562307575 InChI=1S/C15H16O3/c1-8-11(16)6-9-5-10-12(17)13(2,3)7-15(10,18)14(8,9)4/h5-6,18H,1,7H2,2-4H3 1439.0;796.0;1492.0 2 91.0547:C1(=[C])[C][C]=[C][C]1[C];105.0358:C1(=[C])C([C]=[C][C]1[C])=O;111.0791:[C]([C])([C])[C][C]([C][C])[O] 244.109944372 CNP0117092 C15H16O3 91.0547:[C7H6]+H+;105.0358:[C7H6O-H]+;111.0791:[C7H12O-H]+ UHFFFAOYSA JHGIQUYJFHGGCR 34.91597078523997 91.0547_351.5;105.0358_155.4;111.0791_166.5 3 38 1182 1182_CNP0117092 0.0021708125515727938 0.3008920104116092 InChI=1S/C15H16O3/c1-7-8-3-12-10(6-16)9-4-11(9)15(12,2)5-13(8)18-14(7)17/h5,9,11,16H,3-4,6H2,1-2H3 1044.0;1244.0;1592.0 2 91.0547:[C]12[C][C]1[C]([C])[C]=[C]2;105.0358:[C]12[C][C]1[C][C]=C2[C][O];111.0791:C=1([C][O])[C][C][C]([C])[C]1 244.109944372 CNP0323385 C15H16O3 91.0547:[C7H7]+;105.0358:[C7H7O-2H]+;111.0791:[C7H8O+2H]+H+ UHFFFAOYSA PLVKLASSLIRTSB 34.146663610211775 91.0547_351.5;105.0358_155.4;111.0791_166.5 3 38 1182 1182_CNP0323385 0.002199174702577861 0.2994115929637707 InChI=1S/C10H16N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h5-8,13-14H,2-4H2,1H3,(H,11,15,16) 653.0;970.0 2 87.0422:[C]1([C][C]O[C]1)[O];141.051:[C]1([C][C]([N][C]=O)O[C]1[C])[O] 244.105921612 CNP0210548 C10H16N2O5 87.0422:[C4H6O2]+H+;141.051:[C6H7NO3]+ UHFFFAOYSA FEYHMSUYKIMUAL 33.97865876181159 87.0422_277.5;141.051_166.5 2 38 1182 1182_CNP0210548 0.002106738604894204 0.2949065529073233 InChI=1S/C15H16O3/c1-8-9-6-15-5-4-11(16)14(15,3)13(15,2)7-10(9)18-12(8)17/h4-5,9-10H,1,6-7H2,2-3H3 1392.0;1044.0;1616.0 2 95.0851:C1([C])([C])[C]([C])[C]1[C];105.0358:[C]1=[C]C(C2([C])[C][C]12)=O;111.0791:C(=[C])([C]([C])[C][C])[C]=O 244.109944372 CNP0317380 C15H16O3 95.0851:[C7H10]+H+;105.0358:[C7H5O]+;111.0791:[C7H8O+2H]+H+ UHFFFAOYSA HNZWFZXLCGRGDK 33.46740528204122 95.0851_318.2;105.0358_155.4;111.0791_166.5 3 38 1182 1182_CNP0317380 0.0022314654889852583 0.2898324932140668 InChI=1S/C15H16O3/c1-10(2)6-7-17-12-4-5-13-11(3)8-15(16)18-14(13)9-12/h4-6,8-9H,7H2,1-3H3 1932.0;1056.0;1224.0 2 91.0547:c([C])([c])c([c])[c][c];105.0358:[c]1[c]c([c][c][c]1)O[C];111.0791:[C]([C]=C([C])[C])O[c][c] 244.109944372 CNP0273440 C15H16O3 91.0547:[C7H6]+H+;105.0358:[C7H5O]+;111.0791:[C7H10O]+H+ UHFFFAOYSA BPVMLVDKAOJOIS 32.89157673396263 91.0547_351.5;105.0358_155.4;111.0791_166.5 3 38 1182 1182_CNP0273440 0.0021181303884025794 0.2893073467368218 InChI=1S/C15H16O3/c1-8-10-6-11-9(2)12(16)4-5-15(11,3)7-13(10)18-14(8)17/h4-5,10,13H,1,6-7H2,2-3H3 1492.0;1044.0;1616.0 2 91.0547:[C](=[C])[C][C][C]=[C][C];105.0358:[C]1=[C]C([C]=[C][C]1[C])=O;111.0791:C(=[C])([C]([C])[C][C])[C]=O 244.109944372 CNP0195309 C15H16O3 91.0547:[C7H8-H]+;105.0358:[C7H5O]+;111.0791:[C7H8O+2H]+H+ UHFFFAOYSA ONPJVBQNWRHOKG 32.83198060151617 91.0547_351.5;105.0358_155.4;111.0791_166.5 3 38 1182 1182_CNP0195309 0.0022385932692781272 0.2893073467368218 InChI=1S/C15H16O3/c1-8-10-6-11-9(2)12(16)4-5-15(11,3)7-13(10)18-14(8)17/h4-5,11,13H,2,6-7H2,1,3H3 1492.0;1044.0;1616.0 2 91.0547:[C]([C])=[C][C][C][C]=[C];105.0358:[C]1=[C]C(C(=[C])[C][C]1)=O;111.0791:C([C])(=C([C])[C][C])[C]=O 244.109944372 CNP0227950 C15H16O3 91.0547:[C7H8-H]+;105.0358:[C7H5O]+;111.0791:[C7H8O+2H]+H+ UHFFFAOYSA VPYYTRFLULKROP 32.83198060151617 91.0547_351.5;105.0358_155.4;111.0791_166.5 3 38 1182 1182_CNP0227950 0.00223741042737057 0.2893073467368218 InChI=1S/C15H16O3/c1-8-10-6-11-9(2)12(16)4-5-15(11,3)7-13(10)18-14(8)17/h4-5,10-11,13H,1-2,6-7H2,3H3 1492.0;1044.0;1616.0 2 91.0547:[C](=[C])[C][C][C][C]=[C];105.0358:[C]1=[C]C(C(=[C])[C][C]1)=O;111.0791:C(=[C])([C]([C])[C][C])[C]=O 244.109944372 CNP0413219 C15H16O3 91.0547:[C7H8-H]+;105.0358:[C7H5O]+;111.0791:[C7H8O+2H]+H+ UHFFFAOYSA LXMUZMFQJGRVFW 32.83198060151617 91.0547_351.5;105.0358_155.4;111.0791_166.5 3 38 1182 1182_CNP0413219 0.0022414213883985333 0.2597102005314072 InChI=1S/C15H16O3/c1-9-8-11-6-5-7-12(17-3)14(11)15(18-4)13(9)10(2)16/h5-8H,1-4H3 1836.0;1324.0;2067.0 2 91.0547:[c]([c][c])[c][c][c][C];105.0358:[c]1[c][c]c([c][c]1)O[C];111.0791:[c]([C])c([C][C])[c]O[C] 244.109944372 CNP0353275 C15H16O3 91.0547:[C7H7]+;105.0358:[C7H6O-H]+;111.0791:[C7H9O+H]+H+ UHFFFAOYSA CVPYOJRRUZFCDK 29.473154975285603 91.0547_351.5;105.0358_155.4;111.0791_166.5 3 38 1182 1182_CNP0353275 0.0020671829549301175 0.2496514222352356 InChI=1S/C13H15N3O2/c1-9-7-10(2)16(15-9)8-14-12-5-3-11(4-6-12)13(17)18/h3-7,14H,8H2,1-2H3,(H,17,18)/p-1 665.0;753.0 2 105.0358:[c]1[c]c([c][c][c]1)[C]=O;111.0791:[c]1[c]c([C])n([C][N])n1 244.10915026791 CNP0276207 C13H14N3O2- 105.0358:[C7H4O]+H+;111.0791:[C5H7N3+H]+H+ UHFFFAOYSA CNKABRURYDJZAR 28.33163673311224 105.0358_155.4;111.0791_166.5 2 38 1182 1182_CNP0276207 0.002025363186499498 0.2251710522373433 InChI=1S/C15H16O3/c1-15(18,12-4-8-14(17)9-5-12)10-11-2-6-13(16)7-3-11/h2-9,16-18H,10H2,1H3 808.0;1672.0 2 91.0547:[c]1[c]c([c][c][c]1)[C];111.0791:[c][c]c([c])[C][C]([C])[O] 244.109944372 CNP0235234 C15H16O3 91.0547:[C7H5+H]+H+;111.0791:[C7H9O+H]+H+ UHFFFAOYSA ODPHPWGPPAECAJ 25.55348732918477 91.0547_351.5;111.0791_166.5 2 38 1182 1182_CNP0235234 0.002028616585748171 0.2251710522373433 InChI=1S/C15H16O3/c16-13-5-1-11(2-6-13)9-15(18)10-12-3-7-14(17)8-4-12/h1-8,15-18H,9-10H2 808.0;1672.0 2 91.0547:[c]1[c]c([c][c][c]1)[C];111.0791:[c][c]c([c])[C][C]([C])[O] 244.109944372 CNP0316812 C15H16O3 91.0547:[C7H5+H]+H+;111.0791:[C7H9O+H]+H+ UHFFFAOYSA CJJQLHLEWQGHMJ 25.55348732918477 91.0547_351.5;111.0791_166.5 2 38 1182 1182_CNP0316812 0.002016508999222925 0.1992765441659495 InChI=1S/C15H16O3/c16-10-9-15(11-1-5-13(17)6-2-11)12-3-7-14(18)8-4-12/h1-8,15-18H,9-10H2 796.0;1672.0 2 105.0358:[c]1[c]c([c][c]c1[O])[C];111.0791:[c][c]c([c])[C][C][C][O] 244.109944372 CNP0135309 C15H16O3 105.0358:[C7H6O-H]+;111.0791:[C7H9O+H]+H+ UHFFFAOYSA ZBCPVHBHAIZOPO 22.614854777073365 105.0358_155.4;111.0791_166.5 2 38 1182 1182_CNP0135309 0.0019689909754450684 1.0 InChI=1S/C44H86NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-39-49-41-43(42-51-53(47,48)50-40-38-45(3,4)5)52-44(46)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h15,17,21,23,43H,6-14,16,18-20,22,24-42H2,1-5H3 640.0;348.0;696.0;348.0;696.0;696.0;348.0;708.0;808.0;908.0;696.0;348.0;348.0;696.0;348.0;348.0;708.0;908.0;696.0;612.0;348.0;348.0;348.0;348.0;348.0;348.0;360.0;820.0;708.0;808.0;708.0;896.0;405.0 2 45.034:[C]([C])[O];57.07:[C]([C])[C][C];69.0694:[C]([C])[C][C]=[C];71.0853:[C]([C])[C][C][C];73.0651:[C]([C])[C]O[C];83.0859:[C]([C])[C][C][C]=[C];85.1012:[C]([C])[C][C][C][C];87.0439:[C]([C])[C]C(=O)[O];88.0473:[C]([C])[C]C(=O)[O];89.0597:[C]([C])[C]C(=O)[O];95.0863:[C]([C])[C]=[C][C][C]=[C];97.1011:[C]([C])[C][C][C][C]=[C];99.1167:[C]([C])[C][C][C][C][C];109.1005:[C]([C])[C][C]=[C][C][C]=[C];111.1173:[C]([C])[C][C][C][C]=[C][C];113.1324:[C]([C])[C][C][C][C][C][C];115.076:[C]([C])[C][C][C]C(=O)[O];117.0907:[C]([C])[C][C][C]C(=O)[O];123.1176:[C]([C])[C][C][C]=[C][C][C]=[C];125.1319:[C]([C])[C][C][C][C]=[C][C][C];127.1495:[C]([C])[C][C][C][C][C][C][C];137.1324:[C]([C])[C][C][C][C]=[C][C][C]=[C];141.1641:[C]([C])[C][C][C][C][C][C][C][C];155.1789:[C]([C])[C][C][C][C][C][C][C][C][C];169.1946:[C]([C])[C][C][C][C][C][C][C][C][C][C];197.226:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C];253.2881:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C];257.097:[C]([C][N+]([C])([C])[C])OP(=O)([O-])O[C][C]([C][O])[O];297.3143:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]O[C][C];311.2935:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]O[C][C][O];312.2941:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]O[C][C][O];385.3663:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]O[C][C]OC([C][C][C])=O;755.5862:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]O[C][C]([C]OP(=O)([O-])O[C][C][N+]([C])[C])OC([C][C][C][C][C][C][C][C]=[C][C][C]=[C][C][C][C][C][C])=O 771.614190722 CNP0084089 C44H86NO7P 45.034:[C2H4O]+H+;57.07:[C4H9]+;69.0694:[C5H8]+H+;71.0853:[C5H11]+;73.0651:[C4H8O]+H+;83.0859:[C6H10]+H+;85.1012:[C6H13]+;87.0439:[C4H6O2]+H+;88.0473:[C4H6O2+H]+H+;89.0597:[C4H6O2+2H]+H+;95.0863:[C7H10]+H+;97.1011:[C7H13]+;99.1167:[C7H15]+;109.1005:[C8H12]+H+;111.1173:[C8H15]+;113.1324:[C8H17]+;115.076:[C6H10O2]+H+;117.0907:[C6H10O2+2H]+H+;123.1176:[C9H14]+H+;125.1319:[C9H16]+H+;127.1495:[C9H19]+;137.1324:[C10H17]+;141.1641:[C10H21]+;155.1789:[C11H23]+;169.1946:[C12H25]+;197.226:[C14H29]+;253.2881:[C18H37]+;257.097:[C8H18NO6P+H]+H+;297.3143:[C20H40O]+H+;311.2935:[C20H40O2-H]+;312.2941:[C20H40O2]+;385.3663:[C24H46O3+2H]+H+;755.5862:[C43H83NO7P-H]+ UHFFFAOYSA LMGTVCKIUNTOEP 63.0492182934977 45.034_54.1;57.07_20.6;69.0694_10.8;71.0853_58.3;73.0651_17.7;83.0859_35.4;85.1012_141.5;87.0439_83.3;88.0473_9.6;89.0597_999.0;95.0863_11.9;97.1011_66.6;99.1167_68.7;109.1005_11.4;111.1173_29.1;113.1324_72.8;115.076_9.4;117.0907_95.7;123.1176_9.4;125.1319_22.9;127.1495_22.9;137.1324_10.2;141.1641_43.7;155.1789_33.3;169.1946_8.9;197.226_11.4;253.2881_9.6;257.097_14.8;297.3143_11.4;311.2935_13.3;312.2941_8.7;385.3663_20.0;755.5862_20.8 33 51 1793 1793_CNP0084089 1.0 0.9146821098813176 InChI=1S/C44H86NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-39-49-43(42-52-53(47,48)51-40-38-45(3,4)5)41-50-44(46)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h17,19,36,39,43H,6-16,18,20-35,37-38,40-42H2,1-5H3 640.0;348.0;696.0;348.0;908.0;696.0;348.0;696.0;796.0;896.0;796.0;696.0;348.0;796.0;348.0;348.0;696.0;896.0;796.0;348.0;348.0;796.0;348.0;348.0;348.0;348.0;460.0;820.0;908.0;683.0;783.0;405.0 2 45.034:[C]([C])[O];57.07:[C]([C])[C][C];69.0694:[C]([C])[C][C]=[C];71.0853:[C]([C])[C][C][C];73.0651:[C]([C])[C]=[C][O];83.0859:[C]([C])[C][C][C]=[C];85.1012:[C]([C])[C][C][C][C];87.0439:[C]([C])C(=O)O[C];88.0473:[C]([C])C(=O)O[C];89.0597:[C]([C])C(=O)O[C];95.0863:[C]([C])[C][C][C][C]=[C];97.1011:[C]([C])[C][C][C][C]=[C];99.1167:[C]([C])[C][C][C][C][C];109.1005:[C]([C])[C][C][C][C]=[C][C];111.1173:[C]([C])[C][C][C][C][C]=[C];113.1324:[C]([C])[C][C][C][C][C][C];115.076:[C]([C])[C][C]C(=O)O[C];117.0907:[C]([C])[C][C]C(=O)O[C];123.1176:[C]([C])[C][C][C][C]=[C][C][C];125.1319:[C]([C])[C][C][C][C][C]=[C][C];127.1495:[C]([C])[C][C][C][C][C][C][C];137.1324:[C]([C])[C][C][C][C]=[C][C][C][C];141.1641:[C]([C])[C][C][C][C][C][C][C][C];155.1789:[C]([C])[C][C][C][C][C][C][C][C][C];169.1946:[C]([C])[C][C][C][C][C][C][C][C][C][C];197.226:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C];253.2881:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]=[C];257.097:[C]([C][N+]([C])([C])[C])OP(=O)([O-])O[C][C]([C][O])[O];297.3143:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]=[C]O[C][C];311.2935:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]=[C]O[C][C][O];312.2941:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]=[C]O[C][C][O];755.5862:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]=[C]O[C]([C]OC([C][C][C][C][C][C][C][C][C][C]=[C][C][C][C][C][C][C])=O)[C]OP(=O)([O-])O[C][C][N+]([C])[C] 771.614190722 CNP0380285 C44H86NO7P 45.034:[C2H4O]+H+;57.07:[C4H9]+;69.0694:[C5H8]+H+;71.0853:[C5H11]+;73.0651:[C4H6O+2H]+H+;83.0859:[C6H10]+H+;85.1012:[C6H13]+;87.0439:[C4H6O2]+H+;88.0473:[C4H6O2+H]+H+;89.0597:[C4H6O2+2H]+H+;95.0863:[C7H12-H]+;97.1011:[C7H12]+H+;99.1167:[C7H15]+;109.1005:[C8H14-H]+;111.1173:[C8H15]+;113.1324:[C8H17]+;115.076:[C6H10O2]+H+;117.0907:[C6H10O2+2H]+H+;123.1176:[C9H16-H]+;125.1319:[C9H17]+;127.1495:[C9H19]+;137.1324:[C10H18-H]+;141.1641:[C10H21]+;155.1789:[C11H23]+;169.1946:[C12H25]+;197.226:[C14H29]+;253.2881:[C18H35+H]+H+;257.097:[C8H18NO6P+H]+H+;297.3143:[C20H38O+2H]+H+;311.2935:[C20H38O2]+H+;312.2941:[C20H38O2+H]+H+;755.5862:[C43H83NO7P-H]+ UHFFFAOYSA FDNRZRXSENYWER 57.66999201506424 45.034_54.1;57.07_20.6;69.0694_10.8;71.0853_58.3;73.0651_17.7;83.0859_35.4;85.1012_141.5;87.0439_83.3;88.0473_9.6;89.0597_999.0;95.0863_11.9;97.1011_66.6;99.1167_68.7;109.1005_11.4;111.1173_29.1;113.1324_72.8;115.076_9.4;117.0907_95.7;123.1176_9.4;125.1319_22.9;127.1495_22.9;137.1324_10.2;141.1641_43.7;155.1789_33.3;169.1946_8.9;197.226_11.4;253.2881_9.6;257.097_14.8;297.3143_11.4;311.2935_13.3;312.2941_8.7;755.5862_20.8 32 51 1793 1793_CNP0380285 0.03629729441269148 0.9128769830412646 InChI=1S/C44H86NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-39-49-41-43(42-51-53(47,48)50-40-38-45(3,4)5)52-44(46)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h17,19,36,39,43H,6-16,18,20-35,37-38,40-42H2,1-5H3 640.0;348.0;696.0;348.0;896.0;696.0;348.0;708.0;808.0;908.0;796.0;696.0;348.0;796.0;348.0;348.0;708.0;908.0;796.0;348.0;348.0;796.0;348.0;348.0;348.0;348.0;460.0;820.0;908.0;708.0;808.0;405.0 2 45.034:[C]([C])[O];57.07:[C]([C])[C][C];69.0694:[C]([C])[C][C]=[C];71.0853:[C]([C])[C][C][C];73.0651:[C]([C])=[C]O[C];83.0859:[C]([C])[C][C][C]=[C];85.1012:[C]([C])[C][C][C][C];87.0439:[C]([C])[C]C(=O)[O];88.0473:[C]([C])[C]C(=O)[O];89.0597:[C]([C])[C]C(=O)[O];95.0863:[C]([C])[C][C][C][C]=[C];97.1011:[C]([C])[C][C][C][C]=[C];99.1167:[C]([C])[C][C][C][C][C];109.1005:[C]([C])[C][C][C][C]=[C][C];111.1173:[C]([C])[C][C][C][C][C]=[C];113.1324:[C]([C])[C][C][C][C][C][C];115.076:[C]([C])[C][C][C]C(=O)[O];117.0907:[C]([C])[C][C][C]C(=O)[O];123.1176:[C]([C])[C][C][C][C]=[C][C][C];125.1319:[C]([C])[C][C][C][C][C]=[C][C];127.1495:[C]([C])[C][C][C][C][C][C][C];137.1324:[C]([C])[C][C][C][C]=[C][C][C][C];141.1641:[C]([C])[C][C][C][C][C][C][C][C];155.1789:[C]([C])[C][C][C][C][C][C][C][C][C];169.1946:[C]([C])[C][C][C][C][C][C][C][C][C][C];197.226:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C];253.2881:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]=[C];257.097:[C]([C][N+]([C])([C])[C])OP(=O)([O-])O[C][C]([C][O])[O];297.3143:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]=[C]O[C][C];311.2935:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]=[C]O[C][C][O];312.2941:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]=[C]O[C][C][O];755.5862:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]=[C]O[C][C]([C]OP(=O)([O-])O[C][C][N+]([C])[C])OC([C][C][C][C][C][C][C][C][C][C]=[C][C][C][C][C][C][C])=O 771.614190722 CNP0084041 C44H86NO7P 45.034:[C2H4O]+H+;57.07:[C4H9]+;69.0694:[C5H8]+H+;71.0853:[C5H11]+;73.0651:[C4H6O+2H]+H+;83.0859:[C6H10]+H+;85.1012:[C6H13]+;87.0439:[C4H6O2]+H+;88.0473:[C4H6O2+H]+H+;89.0597:[C4H6O2+2H]+H+;95.0863:[C7H12-H]+;97.1011:[C7H12]+H+;99.1167:[C7H15]+;109.1005:[C8H14-H]+;111.1173:[C8H15]+;113.1324:[C8H17]+;115.076:[C6H10O2]+H+;117.0907:[C6H10O2+2H]+H+;123.1176:[C9H16-H]+;125.1319:[C9H17]+;127.1495:[C9H19]+;137.1324:[C10H18-H]+;141.1641:[C10H21]+;155.1789:[C11H23]+;169.1946:[C12H25]+;197.226:[C14H29]+;253.2881:[C18H35+H]+H+;257.097:[C8H18NO6P+H]+H+;297.3143:[C20H38O+2H]+H+;311.2935:[C20H38O2]+H+;312.2941:[C20H38O2+H]+H+;755.5862:[C43H83NO7P-H]+ UHFFFAOYSA JDTHSYITWRQVSV 57.55618017887829 45.034_54.1;57.07_20.6;69.0694_10.8;71.0853_58.3;73.0651_17.7;83.0859_35.4;85.1012_141.5;87.0439_83.3;88.0473_9.6;89.0597_999.0;95.0863_11.9;97.1011_66.6;99.1167_68.7;109.1005_11.4;111.1173_29.1;113.1324_72.8;115.076_9.4;117.0907_95.7;123.1176_9.4;125.1319_22.9;127.1495_22.9;137.1324_10.2;141.1641_43.7;155.1789_33.3;169.1946_8.9;197.226_11.4;253.2881_9.6;257.097_14.8;297.3143_11.4;311.2935_13.3;312.2941_8.7;755.5862_20.8 32 51 1793 1793_CNP0084041 0.035508945898177026 0.9063044800094816 InChI=1S/C44H86NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-39-49-43(42-52-53(47,48)51-40-38-45(3,4)5)41-50-44(46)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h21,23,36,39,43H,6-20,22,24-35,37-38,40-42H2,1-5H3 640.0;348.0;696.0;348.0;908.0;696.0;348.0;696.0;796.0;896.0;796.0;696.0;348.0;796.0;696.0;348.0;696.0;896.0;796.0;696.0;348.0;796.0;348.0;348.0;348.0;348.0;460.0;820.0;908.0;683.0;783.0;405.0 2 45.034:[C]([C])[O];57.07:[C]([C])[C][C];69.0694:[C]([C])[C][C]=[C];71.0853:[C]([C])[C][C][C];73.0651:[C]([C])[C]=[C][O];83.0859:[C]([C])[C][C][C]=[C];85.1012:[C]([C])[C][C][C][C];87.0439:[C]([C])C(=O)O[C];88.0473:[C]([C])C(=O)O[C];89.0597:[C]([C])C(=O)O[C];95.0863:[C]([C])[C][C][C][C]=[C];97.1011:[C]([C])[C][C][C][C]=[C];99.1167:[C]([C])[C][C][C][C][C];109.1005:[C]([C])[C][C][C][C][C]=[C];111.1173:[C]([C])[C][C][C][C][C]=[C];113.1324:[C]([C])[C][C][C][C][C][C];115.076:[C]([C])[C][C]C(=O)O[C];117.0907:[C]([C])[C][C]C(=O)O[C];123.1176:[C]([C])[C][C][C][C][C][C]=[C];125.1319:[C]([C])[C][C][C][C][C][C]=[C];127.1495:[C]([C])[C][C][C][C][C][C][C];137.1324:[C]([C])[C][C][C][C][C][C]=[C][C];141.1641:[C]([C])[C][C][C][C][C][C][C][C];155.1789:[C]([C])[C][C][C][C][C][C][C][C][C];169.1946:[C]([C])[C][C][C][C][C][C][C][C][C][C];197.226:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C];253.2881:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]=[C];257.097:[C]([C][N+]([C])([C])[C])OP(=O)([O-])O[C][C]([C][O])[O];297.3143:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]=[C]O[C][C];311.2935:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]=[C]O[C][C][O];312.2941:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]=[C]O[C][C][O];755.5862:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]=[C]O[C]([C]OC([C][C][C][C][C][C][C][C]=[C][C][C][C][C][C][C][C][C])=O)[C]OP(=O)([O-])O[C][C][N+]([C])[C] 771.614190722 CNP0084232 C44H86NO7P 45.034:[C2H4O]+H+;57.07:[C4H9]+;69.0694:[C5H8]+H+;71.0853:[C5H11]+;73.0651:[C4H6O+2H]+H+;83.0859:[C6H10]+H+;85.1012:[C6H13]+;87.0439:[C4H6O2]+H+;88.0473:[C4H6O2+H]+H+;89.0597:[C4H6O2+2H]+H+;95.0863:[C7H12-H]+;97.1011:[C7H12]+H+;99.1167:[C7H15]+;109.1005:[C8H14-H]+;111.1173:[C8H14]+H+;113.1324:[C8H17]+;115.076:[C6H10O2]+H+;117.0907:[C6H10O2+2H]+H+;123.1176:[C9H16-H]+;125.1319:[C9H16]+H+;127.1495:[C9H19]+;137.1324:[C10H18-H]+;141.1641:[C10H21]+;155.1789:[C11H23]+;169.1946:[C12H25]+;197.226:[C14H29]+;253.2881:[C18H35+H]+H+;257.097:[C8H18NO6P+H]+H+;297.3143:[C20H38O+2H]+H+;311.2935:[C20H38O2]+H+;312.2941:[C20H38O2+H]+H+;755.5862:[C43H83NO7P-H]+ UHFFFAOYSA HTJGKEVKFGCWNR 57.141789000492736 45.034_54.1;57.07_20.6;69.0694_10.8;71.0853_58.3;73.0651_17.7;83.0859_35.4;85.1012_141.5;87.0439_83.3;88.0473_9.6;89.0597_999.0;95.0863_11.9;97.1011_66.6;99.1167_68.7;109.1005_11.4;111.1173_29.1;113.1324_72.8;115.076_9.4;117.0907_95.7;123.1176_9.4;125.1319_22.9;127.1495_22.9;137.1324_10.2;141.1641_43.7;155.1789_33.3;169.1946_8.9;197.226_11.4;253.2881_9.6;257.097_14.8;297.3143_11.4;311.2935_13.3;312.2941_8.7;755.5862_20.8 32 51 1793 1793_CNP0084232 0.03617776810756815 0.9044993531694292 InChI=1S/C44H86NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-39-49-41-43(42-51-53(47,48)50-40-38-45(3,4)5)52-44(46)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h21,23,36,39,43H,6-20,22,24-35,37-38,40-42H2,1-5H3 640.0;348.0;696.0;348.0;896.0;696.0;348.0;708.0;808.0;908.0;796.0;696.0;348.0;796.0;696.0;348.0;708.0;908.0;796.0;696.0;348.0;796.0;348.0;348.0;348.0;348.0;460.0;820.0;908.0;708.0;808.0;405.0 2 45.034:[C]([C])[O];57.07:[C]([C])[C][C];69.0694:[C]([C])[C][C]=[C];71.0853:[C]([C])[C][C][C];73.0651:[C]([C])=[C]O[C];83.0859:[C]([C])[C][C][C]=[C];85.1012:[C]([C])[C][C][C][C];87.0439:[C]([C])[C]C(=O)[O];88.0473:[C]([C])[C]C(=O)[O];89.0597:[C]([C])[C]C(=O)[O];95.0863:[C]([C])[C][C][C][C]=[C];97.1011:[C]([C])[C][C][C][C]=[C];99.1167:[C]([C])[C][C][C][C][C];109.1005:[C]([C])[C][C][C][C][C]=[C];111.1173:[C]([C])[C][C][C][C][C]=[C];113.1324:[C]([C])[C][C][C][C][C][C];115.076:[C]([C])[C][C][C]C(=O)[O];117.0907:[C]([C])[C][C][C]C(=O)[O];123.1176:[C]([C])[C][C][C][C][C][C]=[C];125.1319:[C]([C])[C][C][C][C][C][C]=[C];127.1495:[C]([C])[C][C][C][C][C][C][C];137.1324:[C]([C])[C][C][C][C][C][C]=[C][C];141.1641:[C]([C])[C][C][C][C][C][C][C][C];155.1789:[C]([C])[C][C][C][C][C][C][C][C][C];169.1946:[C]([C])[C][C][C][C][C][C][C][C][C][C];197.226:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C];253.2881:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]=[C];257.097:[C]([C][N+]([C])([C])[C])OP(=O)([O-])O[C][C]([C][O])[O];297.3143:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]=[C]O[C][C];311.2935:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]=[C]O[C][C][O];312.2941:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]=[C]O[C][C][O];755.5862:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]=[C]O[C][C]([C]OP(=O)([O-])O[C][C][N+]([C])[C])OC([C][C][C][C][C][C][C][C]=[C][C][C][C][C][C][C][C][C])=O 771.614190722 CNP0357347 C44H86NO7P 45.034:[C2H4O]+H+;57.07:[C4H9]+;69.0694:[C5H8]+H+;71.0853:[C5H11]+;73.0651:[C4H6O+2H]+H+;83.0859:[C6H10]+H+;85.1012:[C6H13]+;87.0439:[C4H6O2]+H+;88.0473:[C4H6O2+H]+H+;89.0597:[C4H6O2+2H]+H+;95.0863:[C7H12-H]+;97.1011:[C7H12]+H+;99.1167:[C7H15]+;109.1005:[C8H14-H]+;111.1173:[C8H14]+H+;113.1324:[C8H17]+;115.076:[C6H10O2]+H+;117.0907:[C6H10O2+2H]+H+;123.1176:[C9H16-H]+;125.1319:[C9H16]+H+;127.1495:[C9H19]+;137.1324:[C10H18-H]+;141.1641:[C10H21]+;155.1789:[C11H23]+;169.1946:[C12H25]+;197.226:[C14H29]+;253.2881:[C18H35+H]+H+;257.097:[C8H18NO6P+H]+H+;297.3143:[C20H38O+2H]+H+;311.2935:[C20H38O2]+H+;312.2941:[C20H38O2+H]+H+;755.5862:[C43H83NO7P-H]+ UHFFFAOYSA DSWOVBIRJNAJAF 57.027977164306805 45.034_54.1;57.07_20.6;69.0694_10.8;71.0853_58.3;73.0651_17.7;83.0859_35.4;85.1012_141.5;87.0439_83.3;88.0473_9.6;89.0597_999.0;95.0863_11.9;97.1011_66.6;99.1167_68.7;109.1005_11.4;111.1173_29.1;113.1324_72.8;115.076_9.4;117.0907_95.7;123.1176_9.4;125.1319_22.9;127.1495_22.9;137.1324_10.2;141.1641_43.7;155.1789_33.3;169.1946_8.9;197.226_11.4;253.2881_9.6;257.097_14.8;297.3143_11.4;311.2935_13.3;312.2941_8.7;755.5862_20.8 32 51 1793 1793_CNP0357347 0.03538941959305367 0.9006015013990534 InChI=1S/C44H86NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-39-49-41-43(42-51-53(47,48)50-40-38-45(3,4)5)52-44(46)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h17,19-20,22,43H,6-16,18,21,23-42H2,1-5H3 640.0;348.0;696.0;348.0;696.0;696.0;348.0;708.0;808.0;908.0;796.0;696.0;348.0;796.0;348.0;348.0;708.0;908.0;796.0;348.0;448.0;796.0;448.0;448.0;448.0;448.0;460.0;820.0;908.0;708.0;808.0;405.0 2 45.034:[C]([C])[O];57.07:[C]([C])[C][C];69.0694:[C]([C])[C][C]=[C];71.0853:[C]([C])[C][C][C];73.0651:[C]([C])[C]O[C];83.0859:[C]([C])[C][C][C]=[C];85.1012:[C]([C])[C][C][C][C];87.0439:[C]([C])[C]C(=O)[O];88.0473:[C]([C])[C]C(=O)[O];89.0597:[C]([C])[C]C(=O)[O];95.0863:[C]([C])[C][C][C][C]=[C];97.1011:[C]([C])[C][C][C][C]=[C];99.1167:[C]([C])[C][C][C][C][C];109.1005:[C]([C])[C][C][C][C]=[C][C];111.1173:[C]([C])[C][C][C][C][C]=[C];113.1324:[C]([C])[C][C][C][C][C][C];115.076:[C]([C])[C][C][C]C(=O)[O];117.0907:[C]([C])[C][C][C]C(=O)[O];123.1176:[C]([C])[C][C][C][C][C][C]=[C];125.1319:[C]([C])[C][C][C][C][C]=[C][C];127.1495:[C]([C])[C][C][C][C][C]=[C][C];137.1324:[C]([C])[C][C][C][C][C][C]=[C][C];141.1641:[C]([C])[C][C][C][C][C][C][C]=[C];155.1789:[C]([C])[C][C][C][C][C][C][C]=[C][C];169.1946:[C]([C])[C][C][C][C][C][C][C]=[C][C][C];197.226:[C]([C])[C][C][C][C][C][C][C]=[C][C][C][C][C];253.2881:[C]([C])[C][C][C][C][C][C][C]=[C][C][C][C][C][C][C][C][C];257.097:[C]([C][N+]([C])([C])[C])OP(=O)([O-])O[C][C]([C][O])[O];297.3143:[C]([C])[C][C][C][C][C][C][C]=[C][C][C][C][C][C][C][C][C]O[C][C];311.2935:[C]([C])[C][C][C][C][C][C][C]=[C][C][C][C][C][C][C][C][C]O[C][C][O];312.2941:[C]([C])[C][C][C][C][C][C][C]=[C][C][C][C][C][C][C][C][C]O[C][C][O];755.5862:[C]([C])[C][C][C][C][C][C][C]=[C][C][C][C][C][C][C][C][C]O[C][C]([C]OP(=O)([O-])O[C][C][N+]([C])[C])OC([C][C][C][C][C][C][C][C][C][C]=[C][C][C][C][C][C][C])=O 771.614190722 CNP0247983 C44H86NO7P 45.034:[C2H4O]+H+;57.07:[C4H9]+;69.0694:[C5H8]+H+;71.0853:[C5H11]+;73.0651:[C4H8O]+H+;83.0859:[C6H10]+H+;85.1012:[C6H13]+;87.0439:[C4H6O2]+H+;88.0473:[C4H6O2+H]+H+;89.0597:[C4H6O2+2H]+H+;95.0863:[C7H12-H]+;97.1011:[C7H12]+H+;99.1167:[C7H15]+;109.1005:[C8H14-H]+;111.1173:[C8H15]+;113.1324:[C8H17]+;115.076:[C6H10O2]+H+;117.0907:[C6H10O2+2H]+H+;123.1176:[C9H16-H]+;125.1319:[C9H17]+;127.1495:[C9H17+H]+H+;137.1324:[C10H18-H]+;141.1641:[C10H19+H]+H+;155.1789:[C11H21+H]+H+;169.1946:[C12H23+H]+H+;197.226:[C14H27+H]+H+;253.2881:[C18H35+H]+H+;257.097:[C8H18NO6P+H]+H+;297.3143:[C20H38O+2H]+H+;311.2935:[C20H38O2]+H+;312.2941:[C20H38O2+H]+H+;755.5862:[C43H83NO7P-H]+ UHFFFAOYSA GSROTDACALJGFK 56.78222065716069 45.034_54.1;57.07_20.6;69.0694_10.8;71.0853_58.3;73.0651_17.7;83.0859_35.4;85.1012_141.5;87.0439_83.3;88.0473_9.6;89.0597_999.0;95.0863_11.9;97.1011_66.6;99.1167_68.7;109.1005_11.4;111.1173_29.1;113.1324_72.8;115.076_9.4;117.0907_95.7;123.1176_9.4;125.1319_22.9;127.1495_22.9;137.1324_10.2;141.1641_43.7;155.1789_33.3;169.1946_8.9;197.226_11.4;253.2881_9.6;257.097_14.8;297.3143_11.4;311.2935_13.3;312.2941_8.7;755.5862_20.8 32 51 1793 1793_CNP0247983 0.03399971484628226 0.8919138956129196 InChI=1S/C44H86NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-44(46)50-41-43(42-52-53(47,48)51-40-38-45(3,4)5)49-39-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h20,22,36,39,43H,6-19,21,23-35,37-38,40-42H2,1-5H3 640.0;348.0;696.0;348.0;908.0;696.0;348.0;696.0;796.0;896.0;796.0;696.0;348.0;796.0;696.0;348.0;696.0;896.0;796.0;696.0;348.0;796.0;348.0;348.0;348.0;348.0;448.0;820.0;460.0;695.0;405.0 2 45.034:[C]([C])[O];57.07:[C]([C])[C][C];69.0694:[C]([C])[C][C]=[C];71.0853:[C]([C])[C][C][C];73.0651:[C]([C])[C]=[C][O];83.0859:[C]([C])[C][C][C]=[C];85.1012:[C]([C])[C][C][C][C];87.0439:[C]([C])C(=O)O[C];88.0473:[C]([C])C(=O)O[C];89.0597:[C]([C])C(=O)O[C];95.0863:[C]([C])[C][C][C][C]=[C];97.1011:[C]([C])[C][C][C][C]=[C];99.1167:[C]([C])[C][C][C][C][C];109.1005:[C]([C])[C][C][C][C][C]=[C];111.1173:[C]([C])[C][C][C][C][C]=[C];113.1324:[C]([C])[C][C][C][C][C][C];115.076:[C]([C])[C][C]C(=O)O[C];117.0907:[C]([C])[C][C]C(=O)O[C];123.1176:[C]([C])[C][C][C][C][C][C]=[C];125.1319:[C]([C])[C][C][C][C][C][C]=[C];127.1495:[C]([C])[C][C][C][C][C][C][C];137.1324:[C]([C])[C][C][C][C][C][C]=[C][C];141.1641:[C]([C])[C][C][C][C][C][C][C][C];155.1789:[C]([C])[C][C][C][C][C][C][C][C][C];169.1946:[C]([C])[C][C][C][C][C][C][C][C][C][C];197.226:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C];253.2881:[C]([C])[C][C][C][C][C][C][C]=[C][C][C][C][C][C][C][C][C];257.097:[C]([C][N+]([C])([C])[C])OP(=O)([O-])O[C][C]([C][O])[O];311.2935:[C]([C])[C][C][C][C][C][C][C]=[C][C][C][C][C][C][C][C][C][C]C(=O)[O];313.2744:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C]=[C]O[C]([C][O])[C][O];755.5862:[C]([C])[C][C][C][C][C][C][C]=[C][C][C][C][C][C][C][C][C][C]C(=O)O[C][C]([C]OP(=O)([O-])O[C][C][N+]([C])[C])O[C]=[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C] 771.614190722 CNP0084560 C44H86NO7P 45.034:[C2H4O]+H+;57.07:[C4H9]+;69.0694:[C5H8]+H+;71.0853:[C5H11]+;73.0651:[C4H6O+2H]+H+;83.0859:[C6H10]+H+;85.1012:[C6H13]+;87.0439:[C4H6O2]+H+;88.0473:[C4H6O2+H]+H+;89.0597:[C4H6O2+2H]+H+;95.0863:[C7H12-H]+;97.1011:[C7H12]+H+;99.1167:[C7H15]+;109.1005:[C8H14-H]+;111.1173:[C8H14]+H+;113.1324:[C8H17]+;115.076:[C6H10O2]+H+;117.0907:[C6H10O2+2H]+H+;123.1176:[C9H16-H]+;125.1319:[C9H16]+H+;127.1495:[C9H19]+;137.1324:[C10H18-H]+;141.1641:[C10H21]+;155.1789:[C11H23]+;169.1946:[C12H25]+;197.226:[C14H29]+;253.2881:[C18H35+H]+H+;257.097:[C8H18NO6P+H]+H+;311.2935:[C20H37O2+H]+H+;313.2744:[C19H36O3]+H+;755.5862:[C43H83NO7P-H]+ UHFFFAOYSA ADZUZWOTJKDMEP 56.23447390350289 45.034_54.1;57.07_20.6;69.0694_10.8;71.0853_58.3;73.0651_17.7;83.0859_35.4;85.1012_141.5;87.0439_83.3;88.0473_9.6;89.0597_999.0;95.0863_11.9;97.1011_66.6;99.1167_68.7;109.1005_11.4;111.1173_29.1;113.1324_72.8;115.076_9.4;117.0907_95.7;123.1176_9.4;125.1319_22.9;127.1495_22.9;137.1324_10.2;141.1641_43.7;155.1789_33.3;169.1946_8.9;197.226_11.4;253.2881_9.6;257.097_14.8;311.2935_13.3;313.2744_11.7;755.5862_20.8 31 51 1793 1793_CNP0084560 0.03597245307123917 0.8913264343841083 InChI=1S/C44H86NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-44(46)52-43(42-51-53(47,48)50-40-38-45(3,4)5)41-49-39-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h20,22,36,39,43H,6-19,21,23-35,37-38,40-42H2,1-5H3 640.0;348.0;696.0;348.0;896.0;696.0;348.0;708.0;808.0;908.0;796.0;696.0;348.0;796.0;696.0;348.0;708.0;908.0;796.0;696.0;348.0;796.0;348.0;348.0;348.0;348.0;448.0;820.0;460.0;695.0;405.0 2 45.034:[C]([C])[O];57.07:[C]([C])[C][C];69.0694:[C]([C])[C][C]=[C];71.0853:[C]([C])[C][C][C];73.0651:[C]([C])=[C]O[C];83.0859:[C]([C])[C][C][C]=[C];85.1012:[C]([C])[C][C][C][C];87.0439:[C]([C])[C]C(=O)[O];88.0473:[C]([C])[C]C(=O)[O];89.0597:[C]([C])[C]C(=O)[O];95.0863:[C]([C])[C][C][C][C]=[C];97.1011:[C]([C])[C][C][C][C]=[C];99.1167:[C]([C])[C][C][C][C][C];109.1005:[C]([C])[C][C][C][C][C]=[C];111.1173:[C]([C])[C][C][C][C][C]=[C];113.1324:[C]([C])[C][C][C][C][C][C];115.076:[C]([C])[C][C][C]C(=O)[O];117.0907:[C]([C])[C][C][C]C(=O)[O];123.1176:[C]([C])[C][C][C][C][C][C]=[C];125.1319:[C]([C])[C][C][C][C][C][C]=[C];127.1495:[C]([C])[C][C][C][C][C][C][C];137.1324:[C]([C])[C][C][C][C][C][C]=[C][C];141.1641:[C]([C])[C][C][C][C][C][C][C][C];155.1789:[C]([C])[C][C][C][C][C][C][C][C][C];169.1946:[C]([C])[C][C][C][C][C][C][C][C][C][C];197.226:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C];253.2881:[C]([C])[C][C][C][C][C][C][C]=[C][C][C][C][C][C][C][C][C];257.097:[C]([C][N+]([C])([C])[C])OP(=O)([O-])O[C][C]([C][O])[O];311.2935:[C]([C])[C][C][C][C][C][C][C]=[C][C][C][C][C][C][C][C][C][C]C(=O)[O];313.2744:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C]=[C]O[C][C]([C][O])[O];755.5862:[C]([C])[C][C][C][C][C][C][C]=[C][C][C][C][C][C][C][C][C][C]C(=O)O[C]([C]O[C]=[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C])[C]OP(=O)([O-])O[C][C][N+]([C])[C] 771.614190722 CNP0084040 C44H86NO7P 45.034:[C2H4O]+H+;57.07:[C4H9]+;69.0694:[C5H8]+H+;71.0853:[C5H11]+;73.0651:[C4H6O+2H]+H+;83.0859:[C6H10]+H+;85.1012:[C6H13]+;87.0439:[C4H6O2]+H+;88.0473:[C4H6O2+H]+H+;89.0597:[C4H6O2+2H]+H+;95.0863:[C7H12-H]+;97.1011:[C7H12]+H+;99.1167:[C7H15]+;109.1005:[C8H14-H]+;111.1173:[C8H14]+H+;113.1324:[C8H17]+;115.076:[C6H10O2]+H+;117.0907:[C6H10O2+2H]+H+;123.1176:[C9H16-H]+;125.1319:[C9H16]+H+;127.1495:[C9H19]+;137.1324:[C10H18-H]+;141.1641:[C10H21]+;155.1789:[C11H23]+;169.1946:[C12H25]+;197.226:[C14H29]+;253.2881:[C18H35+H]+H+;257.097:[C8H18NO6P+H]+H+;311.2935:[C20H37O2+H]+H+;313.2744:[C19H36O3]+H+;755.5862:[C43H83NO7P-H]+ UHFFFAOYSA WXILBCFZIXHZIG 56.1974349322486 45.034_54.1;57.07_20.6;69.0694_10.8;71.0853_58.3;73.0651_17.7;83.0859_35.4;85.1012_141.5;87.0439_83.3;88.0473_9.6;89.0597_999.0;95.0863_11.9;97.1011_66.6;99.1167_68.7;109.1005_11.4;111.1173_29.1;113.1324_72.8;115.076_9.4;117.0907_95.7;123.1176_9.4;125.1319_22.9;127.1495_22.9;137.1324_10.2;141.1641_43.7;155.1789_33.3;169.1946_8.9;197.226_11.4;253.2881_9.6;257.097_14.8;311.2935_13.3;313.2744_11.7;755.5862_20.8 31 51 1793 1793_CNP0084040 0.035201477378586477 0.8700594087640602 InChI=1S/C44H86NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-39-49-43(42-52-53(47,48)51-40-38-45(3,4)5)41-50-44(46)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h16,18,36,39,43H,6-15,17,19-35,37-38,40-42H2,1-5H3 640.0;348.0;696.0;348.0;908.0;696.0;348.0;696.0;796.0;896.0;796.0;696.0;348.0;796.0;348.0;348.0;696.0;896.0;796.0;348.0;348.0;796.0;348.0;348.0;348.0;348.0;1203.0;820.0;708.0;808.0;405.0 2 45.034:[C]([C])[O];57.07:[C]([C])[C][C];69.0694:[C]([C])[C][C]=[C];71.0853:[C]([C])[C][C][C];73.0651:[C]([C])[C]=[C][O];83.0859:[C]([C])[C][C][C]=[C];85.1012:[C]([C])[C][C][C][C];87.0439:[C]([C])C(=O)O[C];88.0473:[C]([C])C(=O)O[C];89.0597:[C]([C])C(=O)O[C];95.0863:[C]([C])[C][C][C][C]=[C];97.1011:[C]([C])[C][C][C][C]=[C];99.1167:[C]([C])[C][C][C][C][C];109.1005:[C]([C])[C][C][C][C]=[C][C];111.1173:[C]([C])[C][C][C][C][C]=[C];113.1324:[C]([C])[C][C][C][C][C][C];115.076:[C]([C])[C][C]C(=O)O[C];117.0907:[C]([C])[C][C]C(=O)O[C];123.1176:[C]([C])[C][C][C][C]=[C][C][C];125.1319:[C]([C])[C][C][C][C][C]=[C][C];127.1495:[C]([C])[C][C][C][C][C][C][C];137.1324:[C]([C])[C][C][C][C]=[C][C][C][C];141.1641:[C]([C])[C][C][C][C][C][C][C][C];155.1789:[C]([C])[C][C][C][C][C][C][C][C][C];169.1946:[C]([C])[C][C][C][C][C][C][C][C][C][C];197.226:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C];253.2881:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C];257.097:[C]([C][N+]([C])([C])[C])OP(=O)([O-])O[C][C]([C][O])[O];311.2935:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]C(=O)O[C][C];312.2941:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]C(=O)O[C][C];755.5862:[C]([C])[C][C][C][C][C]=[C][C][C][C][C][C][C][C][C][C]=[C]O[C]([C]OC([C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C])=O)[C]OP(=O)([O-])O[C][C][N+]([C])[C] 771.614190722 CNP0104241 C44H86NO7P 45.034:[C2H4O]+H+;57.07:[C4H9]+;69.0694:[C5H8]+H+;71.0853:[C5H11]+;73.0651:[C4H6O+2H]+H+;83.0859:[C6H10]+H+;85.1012:[C6H13]+;87.0439:[C4H6O2]+H+;88.0473:[C4H6O2+H]+H+;89.0597:[C4H6O2+2H]+H+;95.0863:[C7H12-H]+;97.1011:[C7H12]+H+;99.1167:[C7H15]+;109.1005:[C8H14-H]+;111.1173:[C8H15]+;113.1324:[C8H17]+;115.076:[C6H10O2]+H+;117.0907:[C6H10O2+2H]+H+;123.1176:[C9H16-H]+;125.1319:[C9H17]+;127.1495:[C9H19]+;137.1324:[C10H18-H]+;141.1641:[C10H21]+;155.1789:[C11H23]+;169.1946:[C12H25]+;197.226:[C14H29]+;253.2881:[C18H35+H]+H+;257.097:[C8H18NO6P+H]+H+;311.2935:[C20H38O2]+H+;312.2941:[C20H38O2+H]+H+;755.5862:[C43H83NO7P-H]+ UHFFFAOYSA JREOXIRIVLLXMO 54.85656559147678 45.034_54.1;57.07_20.6;69.0694_10.8;71.0853_58.3;73.0651_17.7;83.0859_35.4;85.1012_141.5;87.0439_83.3;88.0473_9.6;89.0597_999.0;95.0863_11.9;97.1011_66.6;99.1167_68.7;109.1005_11.4;111.1173_29.1;113.1324_72.8;115.076_9.4;117.0907_95.7;123.1176_9.4;125.1319_22.9;127.1495_22.9;137.1324_10.2;141.1641_43.7;155.1789_33.3;169.1946_8.9;197.226_11.4;253.2881_9.6;257.097_14.8;311.2935_13.3;312.2941_8.7;755.5862_20.8 31 51 1793 1793_CNP0104241 0.03566064816897289 0.8694719475352489 InChI=1S/C44H86NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-39-49-41-43(42-51-53(47,48)50-40-38-45(3,4)5)52-44(46)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h16,18,36,39,43H,6-15,17,19-35,37-38,40-42H2,1-5H3 640.0;348.0;696.0;348.0;896.0;696.0;348.0;708.0;808.0;908.0;796.0;696.0;348.0;796.0;348.0;348.0;708.0;908.0;796.0;348.0;348.0;796.0;348.0;348.0;348.0;348.0;1203.0;820.0;708.0;808.0;405.0 2 45.034:[C]([C])[O];57.07:[C]([C])[C][C];69.0694:[C]([C])[C][C]=[C];71.0853:[C]([C])[C][C][C];73.0651:[C]([C])=[C]O[C];83.0859:[C]([C])[C][C][C]=[C];85.1012:[C]([C])[C][C][C][C];87.0439:[C]([C])[C]C(=O)[O];88.0473:[C]([C])[C]C(=O)[O];89.0597:[C]([C])[C]C(=O)[O];95.0863:[C]([C])[C][C][C][C]=[C];97.1011:[C]([C])[C][C][C][C]=[C];99.1167:[C]([C])[C][C][C][C][C];109.1005:[C]([C])[C][C][C][C]=[C][C];111.1173:[C]([C])[C][C][C][C][C]=[C];113.1324:[C]([C])[C][C][C][C][C][C];115.076:[C]([C])[C][C][C]C(=O)[O];117.0907:[C]([C])[C][C][C]C(=O)[O];123.1176:[C]([C])[C][C][C][C]=[C][C][C];125.1319:[C]([C])[C][C][C][C][C]=[C][C];127.1495:[C]([C])[C][C][C][C][C][C][C];137.1324:[C]([C])[C][C][C][C]=[C][C][C][C];141.1641:[C]([C])[C][C][C][C][C][C][C][C];155.1789:[C]([C])[C][C][C][C][C][C][C][C][C];169.1946:[C]([C])[C][C][C][C][C][C][C][C][C][C];197.226:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C];253.2881:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C];257.097:[C]([C][N+]([C])([C])[C])OP(=O)([O-])O[C][C]([C][O])[O];311.2935:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]C(=O)O[C][C];312.2941:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]C(=O)O[C][C];755.5862:[C]([C])[C][C][C][C][C]=[C][C][C][C][C][C][C][C][C][C]=[C]O[C][C]([C]OP(=O)([O-])O[C][C][N+]([C])[C])OC([C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C])=O 771.614190722 CNP0179713 C44H86NO7P 45.034:[C2H4O]+H+;57.07:[C4H9]+;69.0694:[C5H8]+H+;71.0853:[C5H11]+;73.0651:[C4H6O+2H]+H+;83.0859:[C6H10]+H+;85.1012:[C6H13]+;87.0439:[C4H6O2]+H+;88.0473:[C4H6O2+H]+H+;89.0597:[C4H6O2+2H]+H+;95.0863:[C7H12-H]+;97.1011:[C7H12]+H+;99.1167:[C7H15]+;109.1005:[C8H14-H]+;111.1173:[C8H15]+;113.1324:[C8H17]+;115.076:[C6H10O2]+H+;117.0907:[C6H10O2+2H]+H+;123.1176:[C9H16-H]+;125.1319:[C9H17]+;127.1495:[C9H19]+;137.1324:[C10H18-H]+;141.1641:[C10H21]+;155.1789:[C11H23]+;169.1946:[C12H25]+;197.226:[C14H29]+;253.2881:[C18H35+H]+H+;257.097:[C8H18NO6P+H]+H+;311.2935:[C20H38O2]+H+;312.2941:[C20H38O2+H]+H+;755.5862:[C43H83NO7P-H]+ UHFFFAOYSA JYHADTSONAUXLU 54.81952662022249 45.034_54.1;57.07_20.6;69.0694_10.8;71.0853_58.3;73.0651_17.7;83.0859_35.4;85.1012_141.5;87.0439_83.3;88.0473_9.6;89.0597_999.0;95.0863_11.9;97.1011_66.6;99.1167_68.7;109.1005_11.4;111.1173_29.1;113.1324_72.8;115.076_9.4;117.0907_95.7;123.1176_9.4;125.1319_22.9;127.1495_22.9;137.1324_10.2;141.1641_43.7;155.1789_33.3;169.1946_8.9;197.226_11.4;253.2881_9.6;257.097_14.8;311.2935_13.3;312.2941_8.7;755.5862_20.8 31 51 1793 1793_CNP0179713 0.03488967247632021 0.8621227047978723 InChI=1S/C44H86NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-39-49-43(42-52-53(47,48)51-40-38-45(3,4)5)41-50-44(46)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h20,22,36,39,43H,6-19,21,23-35,37-38,40-42H2,1-5H3 640.0;348.0;696.0;348.0;908.0;696.0;348.0;696.0;796.0;896.0;796.0;696.0;348.0;796.0;696.0;348.0;696.0;896.0;796.0;696.0;348.0;708.0;348.0;348.0;348.0;348.0;1203.0;820.0;708.0;808.0;405.0 2 45.034:[C]([C])[O];57.07:[C]([C])[C][C];69.0694:[C]([C])[C][C]=[C];71.0853:[C]([C])[C][C][C];73.0651:[C]([C])[C]=[C][O];83.0859:[C]([C])[C][C][C]=[C];85.1012:[C]([C])[C][C][C][C];87.0439:[C]([C])C(=O)O[C];88.0473:[C]([C])C(=O)O[C];89.0597:[C]([C])C(=O)O[C];95.0863:[C]([C])[C][C][C][C]=[C];97.1011:[C]([C])[C][C][C][C]=[C];99.1167:[C]([C])[C][C][C][C][C];109.1005:[C]([C])[C][C][C][C][C]=[C];111.1173:[C]([C])[C][C][C][C][C]=[C];113.1324:[C]([C])[C][C][C][C][C][C];115.076:[C]([C])[C][C]C(=O)O[C];117.0907:[C]([C])[C][C]C(=O)O[C];123.1176:[C]([C])[C][C][C][C][C][C]=[C];125.1319:[C]([C])[C][C][C][C][C][C]=[C];127.1495:[C]([C])[C][C][C][C][C][C][C];137.1324:[C](=[C])[C][C][C][C][C][C][C]=[C];141.1641:[C]([C])[C][C][C][C][C][C][C][C];155.1789:[C]([C])[C][C][C][C][C][C][C][C][C];169.1946:[C]([C])[C][C][C][C][C][C][C][C][C][C];197.226:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C];253.2881:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C];257.097:[C]([C][N+]([C])([C])[C])OP(=O)([O-])O[C][C]([C][O])[O];311.2935:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]C(=O)O[C][C];312.2941:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]C(=O)O[C][C];755.5862:[C]([C])[C][C][C][C][C][C][C]=[C][C][C][C][C][C][C][C]=[C]O[C]([C]OC([C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C])=O)[C]OP(=O)([O-])O[C][C][N+]([C])[C] 771.614190722 CNP0084189 C44H86NO7P 45.034:[C2H4O]+H+;57.07:[C4H9]+;69.0694:[C5H8]+H+;71.0853:[C5H11]+;73.0651:[C4H6O+2H]+H+;83.0859:[C6H10]+H+;85.1012:[C6H13]+;87.0439:[C4H6O2]+H+;88.0473:[C4H6O2+H]+H+;89.0597:[C4H6O2+2H]+H+;95.0863:[C7H12-H]+;97.1011:[C7H12]+H+;99.1167:[C7H15]+;109.1005:[C8H14-H]+;111.1173:[C8H14]+H+;113.1324:[C8H17]+;115.076:[C6H10O2]+H+;117.0907:[C6H10O2+2H]+H+;123.1176:[C9H16-H]+;125.1319:[C9H16]+H+;127.1495:[C9H19]+;137.1324:[C10H16]+H+;141.1641:[C10H21]+;155.1789:[C11H23]+;169.1946:[C12H25]+;197.226:[C14H29]+;253.2881:[C18H35+H]+H+;257.097:[C8H18NO6P+H]+H+;311.2935:[C20H38O2]+H+;312.2941:[C20H38O2+H]+H+;755.5862:[C43H83NO7P-H]+ UHFFFAOYSA WKBKYWULQUMFDH 54.35616261058173 45.034_54.1;57.07_20.6;69.0694_10.8;71.0853_58.3;73.0651_17.7;83.0859_35.4;85.1012_141.5;87.0439_83.3;88.0473_9.6;89.0597_999.0;95.0863_11.9;97.1011_66.6;99.1167_68.7;109.1005_11.4;111.1173_29.1;113.1324_72.8;115.076_9.4;117.0907_95.7;123.1176_9.4;125.1319_22.9;127.1495_22.9;137.1324_10.2;141.1641_43.7;155.1789_33.3;169.1946_8.9;197.226_11.4;253.2881_9.6;257.097_14.8;311.2935_13.3;312.2941_8.7;755.5862_20.8 31 51 1793 1793_CNP0084189 0.035547412693731205 0.8615352435690611 InChI=1S/C44H86NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-39-49-41-43(42-51-53(47,48)50-40-38-45(3,4)5)52-44(46)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h20,22,36,39,43H,6-19,21,23-35,37-38,40-42H2,1-5H3 640.0;348.0;696.0;348.0;896.0;696.0;348.0;708.0;808.0;908.0;796.0;696.0;348.0;796.0;696.0;348.0;708.0;908.0;796.0;696.0;348.0;708.0;348.0;348.0;348.0;348.0;1203.0;820.0;708.0;808.0;405.0 2 45.034:[C]([C])[O];57.07:[C]([C])[C][C];69.0694:[C]([C])[C][C]=[C];71.0853:[C]([C])[C][C][C];73.0651:[C]([C])=[C]O[C];83.0859:[C]([C])[C][C][C]=[C];85.1012:[C]([C])[C][C][C][C];87.0439:[C]([C])[C]C(=O)[O];88.0473:[C]([C])[C]C(=O)[O];89.0597:[C]([C])[C]C(=O)[O];95.0863:[C]([C])[C][C][C][C]=[C];97.1011:[C]([C])[C][C][C][C]=[C];99.1167:[C]([C])[C][C][C][C][C];109.1005:[C]([C])[C][C][C][C][C]=[C];111.1173:[C]([C])[C][C][C][C][C]=[C];113.1324:[C]([C])[C][C][C][C][C][C];115.076:[C]([C])[C][C][C]C(=O)[O];117.0907:[C]([C])[C][C][C]C(=O)[O];123.1176:[C]([C])[C][C][C][C][C][C]=[C];125.1319:[C]([C])[C][C][C][C][C][C]=[C];127.1495:[C]([C])[C][C][C][C][C][C][C];137.1324:[C](=[C])[C][C][C][C][C][C][C]=[C];141.1641:[C]([C])[C][C][C][C][C][C][C][C];155.1789:[C]([C])[C][C][C][C][C][C][C][C][C];169.1946:[C]([C])[C][C][C][C][C][C][C][C][C][C];197.226:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C];253.2881:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C];257.097:[C]([C][N+]([C])([C])[C])OP(=O)([O-])O[C][C]([C][O])[O];311.2935:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]C(=O)O[C][C];312.2941:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]C(=O)O[C][C];755.5862:[C]([C])[C][C][C][C][C][C][C]=[C][C][C][C][C][C][C][C]=[C]O[C][C]([C]OP(=O)([O-])O[C][C][N+]([C])[C])OC([C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C])=O 771.614190722 CNP0145862 C44H86NO7P 45.034:[C2H4O]+H+;57.07:[C4H9]+;69.0694:[C5H8]+H+;71.0853:[C5H11]+;73.0651:[C4H6O+2H]+H+;83.0859:[C6H10]+H+;85.1012:[C6H13]+;87.0439:[C4H6O2]+H+;88.0473:[C4H6O2+H]+H+;89.0597:[C4H6O2+2H]+H+;95.0863:[C7H12-H]+;97.1011:[C7H12]+H+;99.1167:[C7H15]+;109.1005:[C8H14-H]+;111.1173:[C8H14]+H+;113.1324:[C8H17]+;115.076:[C6H10O2]+H+;117.0907:[C6H10O2+2H]+H+;123.1176:[C9H16-H]+;125.1319:[C9H16]+H+;127.1495:[C9H19]+;137.1324:[C10H16]+H+;141.1641:[C10H21]+;155.1789:[C11H23]+;169.1946:[C12H25]+;197.226:[C14H29]+;253.2881:[C18H35+H]+H+;257.097:[C8H18NO6P+H]+H+;311.2935:[C20H38O2]+H+;312.2941:[C20H38O2+H]+H+;755.5862:[C43H83NO7P-H]+ UHFFFAOYSA ZOTYCHIFTCFAHC 54.31912363932744 45.034_54.1;57.07_20.6;69.0694_10.8;71.0853_58.3;73.0651_17.7;83.0859_35.4;85.1012_141.5;87.0439_83.3;88.0473_9.6;89.0597_999.0;95.0863_11.9;97.1011_66.6;99.1167_68.7;109.1005_11.4;111.1173_29.1;113.1324_72.8;115.076_9.4;117.0907_95.7;123.1176_9.4;125.1319_22.9;127.1495_22.9;137.1324_10.2;141.1641_43.7;155.1789_33.3;169.1946_8.9;197.226_11.4;253.2881_9.6;257.097_14.8;311.2935_13.3;312.2941_8.7;755.5862_20.8 31 51 1793 1793_CNP0145862 0.034776437001078526 1.0 InChI=1S/C34H57N3O3/c1-22-17-33(14-9-23(18-33)10-15-34(39)12-5-6-26(38)19-34)29-32(3,40-29)13-11-28-27(22)20-31(28,2)25-8-7-24(16-25)21-37-30(35)36-4/h23-29,38-39H,1,5-21H2,2-4H3,(H3,35,36,37) 696.0;1101.0;896.0;853.0;1144.0;1201.0;448.0;405.0;305.0 2 45.0326:[C]([C])[O];57.0693:[C]([C])([C])[C];71.085:[C]1[C][C][C][C]1;85.1024:[C]1[C][C]([C][C]1)[C];89.0594:[C]([C][C]([C])[O])[O];117.0916:[C]1[C][C][C]([C][C]1[O])[O];345.2973:[C]1[C][C]([C][C]1C2([C])[C][C]3C(=[C])[C]C([C][C])([C])[C]4C([C])([C][C][C]32)O4)[C][N];539.4146:[C]1[C][C]C([C][C][C]2[C][C]C3([C]C(=[C])[C]4[C]C([C])([C]5[C][C][C]([C]5)[C][N]C(=[N])[N])[C]4[C][C]C6([C])[C]3O6)[C]2)([C][C]1[O])[O];540.418:[C]1[C][C]C([C][C][C]2[C][C]C3([C]C(=[C])[C]4[C]C([C])([C]5[C][C][C]([C]5)[C][N]C(=[N])[N])[C]4[C][C]C6([C])[C]3O6)[C]2)([C][C]1[O])[O] 555.4399926839999 CNP0134071 C34H57N3O3 45.0326:[C2H4O]+H+;57.0693:[C4H7+H]+H+;71.085:[C5H8+2H]+H+;85.1024:[C6H10+2H]+H+;89.0594:[C4H7O2+H]+H+;117.0916:[C6H11O2+H]+H+;345.2973:[C23H36NO+2H]+H+;539.4146:[C33H54N3O3-H]+;540.418:[C33H54N3O3]+ UHFFFAOYSA PWYYOLVACHXFGC 333.08882403095504 45.0326_49.3;57.0693_67.8;71.085_65.4;85.1024_65.4;89.0594_999.0;117.0916_122.1;345.2973_77.7;539.4146_838.7;540.418_197.3 9 26 1285 1285_CNP0134071 1.0 1.0 InChI=1S/C42H82NO6P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-42(45)43-40(39-49-50(46,47)48)41(44)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2/h17-18,35,37,40-41,44H,3-16,19-34,36,38-39H2,1-2H3,(H,43,45)(H2,46,47,48) 1060.0;348.0;348.0;753.0;696.0;348.0;796.0;696.0;448.0;348.0;796.0;696.0;348.0;696.0;348.0;348.0;348.0;348.0;348.0;653.0;448.0;696.0;696.0;448.0;348.0 2 45.0329:[C]([C])[O];57.0696:[C]([C])[C][C];71.0848:[C]([C])[C][C][C];73.0626:[C]([C])C(=[N])[O];83.0854:[C]([C])[C][C][C]=[C];85.1005:[C]([C])[C][C][C][C];95.0852:[C]([C])[C][C][C][C]=[C];97.1014:[C]([C])[C][C][C][C]=[C];98.1053:[C]([C])[C][C][C][C][C];99.1167:[C]([C])[C][C][C][C][C];109.1023:[C]([C])[C][C][C][C][C]=[C];111.1164:[C]([C])[C][C][C][C][C]=[C];113.132:[C]([C])[C][C][C][C][C][C];125.1315:[C]([C])[C][C][C][C][C][C]=[C];127.1483:[C]([C])[C][C][C][C][C][C][C];139.1456:[C]([C])[C][C][C][C][C][C][C]=[C];141.163:[C]([C])[C][C][C][C][C][C][C][C];155.1775:[C]([C])[C][C][C][C][C][C][C][C][C];183.209:[C]([C])[C][C][C][C][C][C][C][C][C][C][C];237.0806:[C]([C])[C][C][C]=[C][C]([C][C]OP([O])([O])=O)[O];253.2892:[C]([C])[C][C][C][C][C][C][C]=[C][C][C][C][C][C][C][C][C];309.2786:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C]=[C][C]([C]N=C([C])[O])[O];459.2779:[C]([C])[C]=[C][C][C][C][C][C][C][C][C][C][C][C][C][C]C(=N[C]([C]OP([O])([O])=O)[C]([C]=[C])[O])[O];711.56:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C]=[C][C]([C]([C]OP([O])([O])=O)N=C([C][C][C][C][C][C][C][C][C][C][C][C][C][C]=[C][C][C][C][C][C][C][C])[O])[O];712.5649:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C]=[C][C]([C]([C]OP([O])([O])=O)N=C([C][C][C][C][C][C][C][C][C][C][C][C][C][C]=[C][C][C][C][C][C][C][C])[O])[O] 727.5879759740001 CNP0081829 C42H82NO6P 45.0329:[C2H3O+H]+H+;57.0696:[C4H9]+;71.0848:[C5H11]+;73.0626:[C3H5NO+H]+H+;83.0854:[C6H10]+H+;85.1005:[C6H13]+;95.0852:[C7H12-H]+;97.1014:[C7H12]+H+;98.1053:[C7H15-H]+;99.1167:[C7H15]+;109.1023:[C8H14-H]+;111.1164:[C8H14]+H+;113.132:[C8H17]+;125.1315:[C9H16]+H+;127.1483:[C9H19]+;139.1456:[C10H19]+;141.163:[C10H21]+;155.1775:[C11H23]+;183.209:[C13H27]+;237.0806:[C9H17O5P]+H+;253.2892:[C18H35+H]+H+;309.2786:[C19H35NO2]+;459.2779:[C23H42NO6P]+;711.56:[C41H79NO6P-H]+;712.5649:[C41H79NO6P]+ UHFFFAOYSA RURFWJXZZZCIOZ 85.52778924957983 45.0329_46.8;57.0696_38.3;71.0848_63.8;73.0626_27.6;83.0854_27.6;85.1005_121.2;95.0852_13.6;97.1014_46.8;98.1053_19.3;99.1167_48.9;109.1023_13.6;111.1164_25.5;113.132_40.4;125.1315_11.3;127.1483_25.5;139.1456_9.8;141.163_31.9;155.1775_15.3;183.209_19.8;237.0806_17.4;253.2892_11.5;309.2786_14.7;459.2779_19.3;711.56_36.1;712.5649_16.8 25 49 1799 1799_CNP0081829 1.0 1.0 InChI=1S/C37H61NO5/c1-27(2)11-7-12-28(3)13-8-14-29(4)15-9-16-31(26-41)33-19-21-37(35(33)42)34(17-10-24-39)32(30(5)25-40)18-20-36(37,43)22-23-38-6/h9,13,15-16,25,27,33-35,38-39,41-43H,4,7-8,10-12,14,17-24,26H2,1-3,5-6H3 348.0;305.0;696.0;348.0;1308.0;1508.0;612.0;1508.0;448.0;753.0;405.0 2 71.0859:[C]([C])[C]([C])[C];81.0713:[C]([C])C(=[C])[C]=[C];85.1017:[C]([C][C])[C]([C])[C];87.0426:[C]([C][O])[C][C][O];89.0595:[C]([C][O])[C][C][O];113.1334:[C]([C][C][C][C])[C]([C])[C];117.0918:[C][C][C]([C][C][O])[C][O];127.1483:[C]([C][C]C([C])=[C])[C]([C])[C];309.1932:[C]([C][C][O])[C]1C([C][C]C([C][C])(C21[C][C][C][C]2[O])[O])=C([C])[C]=O;583.4404:[C]([C][C]C([C])=[C][C][C]C(=[C])[C]=[C][C]=C([C][O])[C]1[C][C]C2([C]([C][C][C][O])C([C][C]C2([C][C][N])[O])=C([C])[C]=O)[C]1[O])[C]([C])[C];584.4418:[C]([C][C]C([C])=[C][C][C]C(=[C])[C]=[C][C]=C([C][O])[C]1[C][C]C2([C]([C][C][C][O])C([C][C]C2([C][C][N])[O])=C([C])[C]=O)[C]1[O])[C]([C])[C] 599.454974052 CNP0419720 C37H61NO5 71.0859:[C5H11]+;81.0713:[C6H8]+H+;85.1017:[C6H13]+;87.0426:[C4H6O2]+H+;89.0595:[C4H6O2+2H]+H+;113.1334:[C8H16]+H+;117.0918:[C6H10O2+2H]+H+;127.1483:[C9H17+H]+H+;309.1932:[C18H27O4+H]+H+;583.4404:[C36H58NO5-H]+;584.4418:[C36H58NO5]+ UHFFFAOYSA NNKZUSAFPLLGKI 284.4285783856064 71.0859_83.9;81.0713_81.9;85.1017_159.8;87.0426_89.9;89.0595_999.0;113.1334_119.9;117.0918_159.8;127.1483_105.9;309.1932_85.9;583.4404_459.5;584.4418_219.8 11 17 1292 1292_CNP0419720 1.0 0.952379934684832 InChI=1S/C37H61NO5/c1-7-8-9-18-34(41)31(16-11-15-28(4)14-10-13-27(2)3)32-20-22-37(35(32)42)33(17-12-25-39)30(29(5)26-40)19-21-36(37,43)23-24-38-6/h11,13,15-16,26,32-35,38-39,41-43H,4,7-10,12,14,17-25H2,1-3,5-6H3 305.0;348.0;696.0;448.0;753.0;405.0 2 71.0859:[C]([C])[C][C][C];81.0713:[C]([C])C(=[C])[C]=[C];85.1017:[C]([C][C])=C([C])[C];309.1932:[C]([C][C][O])[C]1C([C][C]C([C][C])(C21[C][C][C][C]2[O])[O])=C([C])[C]=O;583.4404:[C]([C])[C][C][C][C](C(=[C][C]=[C]C(=[C])[C][C][C]=C([C])[C])[C]1[C][C]C2([C]([C][C][C][O])C([C][C]C2([C][C][N])[O])=C([C])[C]=O)[C]1[O])[O];584.4418:[C]([C])[C][C][C][C](C(=[C][C]=[C]C(=[C])[C][C][C]=C([C])[C])[C]1[C][C]C2([C]([C][C][C][O])C([C][C]C2([C][C][N])[O])=C([C])[C]=O)[C]1[O])[O] 599.454974052 CNP0373846 C37H61NO5 71.0859:[C5H11]+;81.0713:[C6H8]+H+;85.1017:[C6H11+H]+H+;309.1932:[C18H27O4+H]+H+;583.4404:[C36H58NO5-H]+;584.4418:[C36H58NO5]+ UHFFFAOYSA CNPTXJXEBUDWNW 270.8840709053834 71.0859_83.9;81.0713_81.9;85.1017_159.8;309.1932_85.9;583.4404_459.5;584.4418_219.8 6 17 1292 1292_CNP0373846 0.062630682659432 0.9358263542348232 InChI=1S/C38H64O5/c1-7-9-10-11-14-35-21-20-34(6)27(33(35,5)19-18-31(3)16-17-32(4,30(40)41)24-29(31)35)13-15-36-26-43-38(42,28(36)12-8-2)23-22-37(34,36)25-39/h27-29,39,42H,7-26H2,1-6H3,(H,40,41)/p-1 348.0;348.0;1492.0;348.0;796.0;1492.0;1492.0;1492.0;1492.0;1492.0;448.0 2 71.0859:[C]([C])[C][C][C];81.0713:[C]([C])[C]([C])[C][C];85.1017:[C]([C])[C][C][C][C];87.0426:[C]([C])([C])C(=O)[O-];89.0595:[C]([C])[C]([O])O[C];113.1334:[C]([C])[C][C][C][C][C][C];117.0918:[C]([C])[C][C][C]([O])O[C];127.1483:[C]([C])[C][C][C][C][C][C][C];301.2745:[C]([C])[C][C][C][C]C12[C][C][C]([C])[C]([C][C])C2([C])[C][C]C([C])([C])[C]1;583.4404:[C]([C])[C][C]1C23[C][C][C]4C5([C])[C][C]C6([C])[C][C]C([C])([C][C]6C5([C][C][C][C][C])[C][C]C4([C])C3([C][C]C1([O])O[C]2)[C][O])C(=O)[O-];584.4418:[C]([C])[C][C]1C23[C][C][C]4C5([C])[C][C]C6([C])[C][C]C([C])([C][C]6C5([C][C][C][C][C])[C][C]C4([C])C3([C][C]C1([O])O[C]2)[C][O])C(=O)[O-] 599.4680986959099 CNP0155293 C38H63O5- 71.0859:[C5H11]+;81.0713:[C6H10-H]+;85.1017:[C6H13]+;87.0426:[C4H5O2+H]+H+;89.0595:[C4H7O2+H]+H+;113.1334:[C8H15+H]+H+;117.0918:[C6H11O2+H]+H+;127.1483:[C9H17+H]+H+;301.2745:[C22H38-H]+;583.4404:[C37H60O5-H]+;584.4418:[C37H60O5]+ UHFFFAOYSA NJQBGVUBVVRETP 266.17575955079565 71.0859_83.9;81.0713_81.9;85.1017_159.8;87.0426_89.9;89.0595_999.0;113.1334_119.9;117.0918_159.8;127.1483_105.9;301.2745_109.9;583.4404_459.5;584.4418_219.8 11 17 1292 1292_CNP0155293 0.060991665025842766 1.0 InChI=1S/C21H38N2O/c1-17(2)9-7-10-20-11-12-21(18(3)15-20)16-23(19(4)24)14-8-13-22(5)6/h9,11,18,21H,7-8,10,12-16H2,1-6H3/p+1 405.0;448.0;1244.0;1465.0;1201.0 2 45.0335:[C]([C])=O;57.0698:C([C])([C])=[C];91.0528:[C]([C][C][C]=[C])=[C][C];151.0963:[C]([C])[C]([C][N]C([C])=O)[C]([C])[C];152.1001:[C][C][C]N([C][C][C][C])C([C])=O 335.30569028809003 CNP0063178 C21H39N2O+ 45.0335:[C2H3O+H]+H+;57.0698:[C4H7+H]+H+;91.0528:[C7H9-2H]+;151.0963:[C9H15NO-2H]+;152.1001:[C9H16NO-2H]+ UHFFFAOYSA YFSDFXHVCMRUBE 42.08299356493069 45.0335_99.9;57.0698_64.9;91.0528_48.0;151.0963_999.0;152.1001_53.9 5 12 1175 1175_CNP0063178 1.0 0.1382444213923803 InChI=1S/C19H35N5/c1-22-12-5-9-20-11-16-24(14-6-13-23(2)18-17-22)15-8-19-7-3-4-10-21-19/h3-4,7,10,20H,5-6,8-9,11-18H2,1-2H3/p+2 1631.0;2022.0 2 91.0528:[c]([c][c][c][C][C])[c];133.0861:[c]([c][c][c][C][C]N([C])[C])[c] 335.30379902418 CNP0044765 C19H37N5+2 91.0528:[C7H8-H]+;133.0861:[C9H12N-H]+ UHFFFAOYSA YRVNCVABXMBHRD 5.817739095843106 91.0528_48.0;133.0861_58.9 2 12 1175 1175_CNP0044765 0.018747618897277482 1.0 InChI=1S/C22H32N2/c1-2-3-4-5-6-7-8-11-17-24-20-15-10-9-13-18(20)22(23)19-14-12-16-21(19)24/h9-10,13,15,23H,2-8,11-12,14,16-17H2,1H3/p+1 348.0;348.0;405.0;305.0;348.0;961.0;1101.0;348.0 2 57.0699:[C]([C])[C][C];71.086:[C]([C])[C][C][C];85.1005:[C]([C])[C][C][C][C];121.065:[C]1[C][C]c(c1c=[N+])n[C];127.1475:[C]([C])[C][C][C][C][C][C][C];183.1015:[c]1[c][c]c2c([c]1)nc3[C][C][C]c3c2=[N+];184.1049:[c]1[c][c]c2c([c]1)nc3[C][C][C]c3c2=[N+];209.1148:[c]1[c][c]c2c([c]1)n([C][C][C])c3[C][C][C]c3[c]2 325.26382547609 CNP0053563 C22H33N2+ 57.0699:[C4H9]+;71.086:[C5H11]+;85.1005:[C6H13]+;121.065:[C7H10N2-H]+;127.1475:[C9H19]+;183.1015:[C12H12N2-H]+;184.1049:[C12H12N2]+;209.1148:[C15H15N]+ UHFFFAOYSA PPJMSWYZFNJSSW 165.24698935555512 57.0699_96.5;71.086_69.2;85.1005_215.7;121.065_454.1;127.1475_53.4;183.1015_999.0;184.1049_124.9;209.1148_63.6 8 27 1192 1192_CNP0053563 1.0 0.9622978899922002 InChI=1S/C19H35NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18(21)20-17-15-16-23-19(17)22/h17H,2-16H2,1H3,(H,20,21) 348.0;348.0;448.0;348.0;348.0;1256.0;348.0;808.0;708.0 2 57.0699:[C]([C])[C][C];71.086:[C]([C])[C][C][C];85.1005:[C]([C])[C][C][C][C];103.0548:[C]([C][C]N=[C][O])[O];127.1475:[C]([C])[C][C][C][C][C][C][C];165.0908:[C]([C])[C][C][C]=N[C]1[C][C]OC1=O;166.0949:[C]([C])[C][C][C]=N[C]1[C][C]OC1=O;183.1015:[C]([C])[C][C]C(=N[C]1[C][C]OC1=O)[O];184.1049:[C]([C])[C][C]C(=N[C]1[C][C]OC1=O)[O] 325.26169398 CNP0227513 C19H35NO3 57.0699:[C4H9]+;71.086:[C5H11]+;85.1005:[C6H13]+;103.0548:[C4H6NO2+2H]+H+;127.1475:[C9H19]+;165.0908:[C9H12NO2-H]+;166.0949:[C9H12NO2]+;183.1015:[C9H14NO3-H]+;184.1049:[C9H14NO3]+ UHFFFAOYSA UPSONEVYPXSPEI 159.01682918441426 57.0699_96.5;71.086_69.2;85.1005_215.7;103.0548_57.9;127.1475_53.4;165.0908_136.2;166.0949_59.0;183.1015_999.0;184.1049_124.9 9 27 1192 1192_CNP0227513 0.008297231972063966 0.9429400198774188 InChI=1S/C19H35NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)20-16-17(2)19(22)23/h2-16H2,1H3,(H,20,21)(H,22,23) 348.0;348.0;448.0;348.0;348.0;348.0;808.0;708.0 2 57.0699:[C]([C])[C][C];71.086:[C]([C])[C][C][C];85.1005:[C]([C])[C][C][C][C];127.1475:[C]([C])[C][C][C][C][C][C][C];165.0908:[C]([C])[C][C][C]=N[C]C(=[C])C(=O)[O];166.0949:[C]([C])[C][C][C]=N[C]C(=[C])C(=O)[O];183.1015:[C]([C])[C][C]C(=N[C]C(=[C])C(=O)[O])[O];184.1049:[C]([C])[C][C]C(=N[C]C(=[C])C(=O)[O])[O] 325.26169398 CNP0434514 C19H35NO3 57.0699:[C4H9]+;71.086:[C5H11]+;85.1005:[C6H13]+;127.1475:[C9H19]+;165.0908:[C9H12NO2-H]+;166.0949:[C9H12NO2]+;183.1015:[C9H14NO3-H]+;184.1049:[C9H14NO3]+ UHFFFAOYSA UGQGUEJGAVOKMI 155.81799942761077 57.0699_96.5;71.086_69.2;85.1005_215.7;127.1475_53.4;165.0908_136.2;166.0949_59.0;183.1015_999.0;184.1049_124.9 8 27 1192 1192_CNP0434514 0.008119215735516782 0.6656035063631739 InChI=1S/C19H35NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(21)20-17-19(22)23-2/h8-9H,3-7,10-17H2,1-2H3,(H,20,21) 348.0;348.0;908.0;808.0;348.0;1291.0;448.0;908.0 2 57.0699:[C]([C])[C][C];71.086:[C]([C])[C][C][C];85.1005:[C]([C])[C][C][C][C];103.0548:[C]([C]N=[C][O])O[C];127.1475:[C]([C])[C][C][C][C][C]=[C][C];166.0949:[C]([C])[C][C][C][C]C(=N[C][C]=O)[O];183.1015:[C]([C])[C][C][C][C]C(=N[C]C(=O)[O])[O];184.1049:[C]([C])[C][C][C][C]C(=N[C]C(=O)[O])[O] 325.26169398 CNP0436741 C19H35NO3 57.0699:[C4H9]+;71.086:[C5H11]+;85.1005:[C6H13]+;103.0548:[C4H6NO2+2H]+H+;127.1475:[C9H17+H]+H+;166.0949:[C9H14NO2-2H]+;183.1015:[C9H15NO3-2H]+;184.1049:[C9H15NO3-H]+ UHFFFAOYSA ZVPAWIUOYQZBHZ 109.98897553101556 57.0699_96.5;71.086_69.2;85.1005_215.7;103.0548_57.9;127.1475_53.4;166.0949_59.0;183.1015_999.0;184.1049_124.9 8 27 1192 1192_CNP0436741 0.007158174250469977 0.6017845893960264 InChI=1S/C19H35NO3/c1-4-15-9-7-12-19(23,6-3)13-8-14-20-18(22)16(5-2)17(21)11-10-15/h15-16,23H,4-14H2,1-3H3,(H,20,22) 696.0;696.0;1144.0;1044.0;696.0;1244.0;1421.0;1213.0;1201.0 2 57.0699:[C]([C])[C][C];71.086:[C]([C])[C]([C])[C];85.1005:[C]([C])[C]([C])[C][C];95.0495:[C]([C][C]([C])[C])[C]=O;107.0483:[C]([C])[C](C([C][C])=O)[C];127.1475:[C]([C])[C]([C][C][C])[C][C][C];166.0949:[C]([C])[C](C([C][C][C][C])=O)C(=[N])[O];183.1015:[C]([C])[C]([C][C][C]N=C([C][C]=O)[O])[O];184.1049:[C]([C])[C]([C][C][C]N=C([C][C]=O)[O])[O] 325.26169398 CNP0433474 C19H35NO3 57.0699:[C4H8]+H+;71.086:[C5H10]+H+;85.1005:[C6H12]+H+;95.0495:[C6H9O-2H]+;107.0483:[C7H8O-H]+;127.1475:[C9H16+2H]+H+;166.0949:[C9H14NO2-2H]+;183.1015:[C9H14NO3-H]+;184.1049:[C9H14NO3]+ UHFFFAOYSA RCXYDLLEOUUOAD 99.44309163826227 57.0699_96.5;71.086_69.2;85.1005_215.7;95.0495_181.6;107.0483_54.5;127.1475_53.4;166.0949_59.0;183.1015_999.0;184.1049_124.9 9 27 1192 1192_CNP0433474 0.0068351401729838165 0.2972841101931685 InChI=1S/C19H35NO3/c1-5-16(21)14(3)9-8-13(2)11-15-12-20-10-6-7-17(20)19(4,23)18(15)22/h11,13-14,16-18,21-23H,5-10,12H2,1-4H3 696.0;808.0;696.0;1449.0;1201.0;808.0;896.0;796.0 2 57.0699:[C]([C])[C][C];71.086:[C]([C])[C][C][C];85.1005:[C]([C][C][C])[C][C];89.0592:C([C])([C])([C][O])[O];95.0495:[C]([C])[C]=C([C])[C][O];127.1475:[C]([C])[C][C]([C])[C][C][C][C];165.0908:[C]1[C][C]N2[C]C(=[C])[C]([C]([C]12)[O])[O];166.0949:[C]1[C][C]N2[C]C(=[C])[C]([C]([C]12)[O])[O] 325.26169398 CNP0178096 C19H35NO3 57.0699:[C4H8]+H+;71.086:[C5H9+H]+H+;85.1005:[C6H12]+H+;89.0592:[C4H7O2+H]+H+;95.0495:[C6H9O-2H]+;127.1475:[C9H17+H]+H+;165.0908:[C9H13NO2-2H]+;166.0949:[C9H13NO2-H]+ UHFFFAOYSA JPTCXUSLJGJEHG 49.12530419266619 57.0699_96.5;71.086_69.2;85.1005_215.7;89.0592_95.4;95.0495_181.6;127.1475_53.4;165.0908_136.2;166.0949_59.0 8 27 1192 1192_CNP0178096 0.005724759701764291 0.1019446642545225 InChI=1S/C19H35NO3/c1-6-8-19(9-11-23-18(4,5)14-19)13-16(21)20-15-7-10-22-17(2,3)12-15/h15H,6-14H2,1-5H3,(H,20,21) 708.0;1113.0;1113.0;1256.0;1156.0 2 57.0699:[C]([C])([C])[C];71.086:[C][C][C]([C])[C];85.1005:[C]([C])[C][C]([C])[C];103.0548:[C]([C][C]N=[C][O])[O];127.1475:[C]([C])[C][C]([C])[C][C]([C])[C] 325.26169398 CNP0340183 C19H35NO3 57.0699:[C4H8]+H+;71.086:[C5H9+H]+H+;85.1005:[C6H11+H]+H+;103.0548:[C4H6NO2+2H]+H+;127.1475:[C9H17+H]+H+ UHFFFAOYSA GRYLWSKARXQQFC 16.846048848922724 57.0699_96.5;71.086_69.2;85.1005_215.7;103.0548_57.9;127.1475_53.4 5 27 1192 1192_CNP0340183 0.004659264577950275 1.0 InChI=1S/C23H40O5/c1-7-15(2)8-16(3)10-20(14-24)11-17(4)9-18(5)12-21(23(27)28)13-19(6)22(25)26/h9,12,15-17,19-20,24H,7-8,10-11,13-14H2,1-6H3,(H,25,26)(H,27,28) 796.0;348.0;696.0;448.0;1160.0;960.0;796.0;796.0;1191.0;348.0;896.0;796.0;696.0;448.0;896.0;696.0;696.0;348.0 2 55.0534:[C]([C])([C])[C];71.086:[C]([C])[C]([C])[C];85.1017:[C]([C])([C])[C][C][C];89.0598:[C]([C])([C])C(=O)[O];93.0703:[C]([C])([C]=C([C])[C])[C];95.0859:[C]([C])([C]=C([C])[C])[C];127.147:[C]([C])[C]([C])[C][C]([C])[C][C];165.0909:[C]([C])([C]=C([C])[C]=C([C])C(=O)[O])[C];183.101:C([C])(=[C])[C]=C([C][C]([C])[C][O])C(=O)[O];197.0785:C([C])(=[C])[C]=C([C][C]([C])C(=O)[O])C(=O)[O];199.1449:[C]([C])([C]=C([C])[C]=[C]C(=O)[O])[C][C][C][O];209.116:[C]([C])([C]=C([C])[C]=[C]C(=O)[O])[C][C]([C])[C][O];210.1193:[C]([C])([C]=C([C])[C]=[C]C(=O)[O])[C][C]([C])[C][O];227.1268:[C]([C])[C]=C([C])[C]=C([C][C]([C])C(=O)[O])C(=O)[O];271.154:[C]([C]=C([C])[C]=C([C][C]([C])C(=O)[O])C(=O)[O])[C][C][C][O];291.2311:[C]([C])[C]([C])[C][C]([C])[C][C][C][C]([C])[C]=C([C])[C]=C([C])C(=O)[O];321.2368:[C]([C])[C][C]([C])[C][C]([C][C]([C])[C]=C([C])[C]=C([C][C][C])C(=O)[O])[C][O];339.2196:[C]([C])([C])[C][C]([C][C]([C])[C]=C([C])[C]=C([C][C]([C])C(=O)[O])C(=O)[O])[C][O] 396.2875743799999 CNP0142477 C23H40O5 55.0534:[C4H8-H]+;71.086:[C5H11]+;85.1017:[C6H12]+H+;89.0598:[C4H7O2+H]+H+;93.0703:[C7H11-2H]+;95.0859:[C7H11]+;127.147:[C9H17+H]+H+;165.0909:[C10H14O2-H]+;183.101:[C10H13O3+H]+H+;197.0785:[C10H13O4]+;199.1449:[C11H16O3+2H]+H+;209.116:[C12H18O3-H]+;210.1193:[C12H18O3]+;227.1268:[C12H17O4+H]+H+;271.154:[C14H20O5+2H]+H+;291.2311:[C19H31O2]+;321.2368:[C20H33O3]+;339.2196:[C19H31O5]+ UHFFFAOYSA NNPPLRJHBQPBAQ 341.5328163282562 55.0534_68.3;71.086_133.2;85.1017_86.6;89.0598_482.9;93.0703_166.5;95.0859_68.3;127.147_94.9;165.0909_466.2;183.101_76.6;197.0785_86.6;199.1449_71.6;209.116_158.2;210.1193_108.2;227.1268_81.6;271.154_999.0;291.2311_183.2;321.2368_136.5;339.2196_73.3 18 28 1202 1202_CNP0142477 1.0 0.988305719855636 InChI=1S/C23H40O5/c1-16(13-20(26)28-15-17(25)14-24)7-8-19-22(4)11-6-10-21(2,3)18(22)9-12-23(19,5)27/h13,17-19,24-25,27H,6-12,14-15H2,1-5H3 696.0;696.0;696.0;1492.0;1144.0;1256.0;1044.0;1144.0;1244.0;1144.0;1044.0;1056.0;796.0;696.0;708.0;360.0;796.0 2 55.0534:C([C])([C])=[C];71.086:[C]([C])[C]([C])[C];85.1017:[C]([C][C])[C]([C])[C];95.0859:[C]([C])[C]([C])[C][C][C];127.147:[C]([C][C])C([C])([C])[C][C][C];165.0909:[C]([C]C([C])=[C][C]=O)[C]C([C])([C])[O];183.101:[C]([C]C([C])=[C]C(=O)O[C])[C][C]([C])[O];199.1449:[C]([C]C([C])=[C]C(=O)O[C])[C]C([C])([C])[O];209.116:[C]([C]C([C])=[C]C(=O)O[C])[C]C([C])([C][C])[O];210.1193:[C]([C]C([C])=[C]C(=O)O[C])[C]C([C])([C][C])[O];227.1268:[C]([C]C([C])=[C]C(=O)O[C][C][O])[C]C([C])([C])[O];247.2044:[C]([C]C([C])=[C][C]=O)[C]C1([C])[C][C][C]C([C])([C])[C]1[C];271.154:[C]([C]C([C])=[C]C(=O)O[C][C]([C][O])[O])[C]C([C])([C][C])[O];272.1554:[C]([C]C([C])=[C]C(=O)O[C][C]([C][O])[O])[C]C([C])([C][C])[O];291.2311:[C]([C][C]=[C][C]=O)[C]1C2([C])[C][C][C]C([C])([C])[C]2[C][C]C1([C])[O];321.2368:[C]([C]C([C])=[C]C(=O)[O])[C]1C2([C])[C][C][C]C([C])([C])[C]2[C][C]C1([C])[O];339.2196:[C]([C]C([C])=[C]C(=O)O[C][C]([C][O])[O])[C]1C([C])([C][C])[C][C][C]C1([C])[O] 396.28757438 CNP0137809 C23H40O5 55.0534:[C4H6]+H+;71.086:[C5H10]+H+;85.1017:[C6H12]+H+;95.0859:[C7H12-H]+;127.147:[C9H17+H]+H+;165.0909:[C10H15O2-2H]+;183.101:[C10H15O3]+;199.1449:[C11H17O3+H]+H+;209.116:[C12H19O3-2H]+;210.1193:[C12H19O3-H]+;227.1268:[C12H18O4]+H+;247.2044:[C17H27O]+;271.154:[C14H24O5-H]+;272.1554:[C14H24O5]+;291.2311:[C19H30O2]+H+;321.2368:[C20H33O3]+;339.2196:[C19H32O5-H]+ UHFFFAOYSA MKRXBTPWEZWRSX 337.53883589562 55.0534_68.3;71.086_133.2;85.1017_86.6;95.0859_68.3;127.147_94.9;165.0909_466.2;183.101_76.6;199.1449_71.6;209.116_158.2;210.1193_108.2;227.1268_81.6;247.2044_83.3;271.154_999.0;272.1554_113.2;291.2311_183.2;321.2368_136.5;339.2196_73.3 17 28 1202 1202_CNP0137809 0.028056402247248754 0.9286773202606232 InChI=1S/C23H40O5/c1-6-7-8-9-10-11-14-18(3)21(25)16-17(2)13-12-15-20(23(27)28-5)22(26)19(4)24/h15-18,22,25-26H,6-14H2,1-5H3 796.0;348.0;348.0;696.0;1160.0;696.0;796.0;896.0;796.0;696.0;612.0;896.0;708.0;708.0;348.0 2 55.0534:[C]([C])[C][C];71.086:[C]([C])[C][C][C];85.1017:[C]([C])[C][C][C][C];127.147:[C]([C])[C][C][C][C][C][C][C];165.0909:[C]([C][C]=[C][C](C([C])=O)[O])[C]([C])[C];183.101:[C]([C][C]=[C]C(=O)O[C])[C]([C])[C]=[C][O];197.0785:[C]([C][C]=C([C](C([C])=O)[O])C(=O)O[C])[C];199.1449:[C]([C][C]=[C][C](C([C])=O)[O])[C]([C])[C]=[C][O];209.116:[C]([C][C]=[C]C(=O)O[C])[C]([C])[C]=C([C][C])[O];210.1193:[C]([C][C]=[C]C(=O)O[C])[C]([C])[C]=C([C][C])[O];227.1268:[C]([C][C]=C([C](C([C])=O)[O])C(=O)O[C])[C]([C])[C];271.154:[C]([C][C]=C([C](C([C])=O)[O])C(=O)O[C])[C][C]=C([C][C])[O];291.2311:[C]([C])[C][C][C][C][C][C][C]([C])C(=[C][C]([C])[C][C][C]=[C][C]=O)[O];321.2368:[C]([C])[C][C][C][C][C][C][C]([C])C(=[C][C]([C])[C][C][C]=C([C][O])[C]=O)[O];339.2196:[C]([C])[C][C][C]([C])C(=[C][C]([C])[C][C][C]=C([C](C([C])=O)[O])C(=O)O[C])[O] 396.2875743799999 CNP0081623 C23H40O5 55.0534:[C4H8-H]+;71.086:[C5H11]+;85.1017:[C6H13]+;127.147:[C9H18]+H+;165.0909:[C10H15O2-2H]+;183.101:[C10H14O3]+H+;197.0785:[C10H14O4-H]+;199.1449:[C11H16O3+2H]+H+;209.116:[C12H18O3-H]+;210.1193:[C12H18O3]+;227.1268:[C12H18O4]+H+;271.154:[C14H20O5+2H]+H+;291.2311:[C19H30O2]+H+;321.2368:[C20H33O3]+;339.2196:[C19H31O5]+ UHFFFAOYSA XJJALIPWUKIDEJ 317.1737806487886 55.0534_68.3;71.086_133.2;85.1017_86.6;127.147_94.9;165.0909_466.2;183.101_76.6;197.0785_86.6;199.1449_71.6;209.116_158.2;210.1193_108.2;227.1268_81.6;271.154_999.0;291.2311_183.2;321.2368_136.5;339.2196_73.3 15 28 1202 1202_CNP0081623 0.027711732786042425 0.9274568075617752 InChI=1S/C23H40O5/c1-15(25)28-14-23(27,19(26)13-24)16-11-18-21(4,12-16)10-7-17-20(2,3)8-6-9-22(17,18)5/h16-19,24,26-27H,6-14H2,1-5H3 796.0;696.0;696.0;1244.0;1044.0;808.0;1492.0;1144.0;1639.0;1044.0;1044.0;1244.0;1144.0;1044.0;796.0;696.0;796.0;696.0;796.0 2 55.0534:[C]([C])([C])[C];71.086:[C]([C])[C]([C])[C];85.1017:[C]([C][C])[C]([C])[C];93.0703:[C]1[C][C]C([C])([C])[C]1;95.0859:[C]1[C][C]C([C])([C])[C]1;122.0674:[C]([C][O])([C]([C][O])[O])[O];127.147:[C]([C][C])C([C])([C])[C][C][C];133.086:[C]([C])([C])[C]([C]([C][O])[O])[O];177.1107:[C]([C])O[C]C([C][C])([C]([C][O])[O])[O];183.101:C([C])(=O)O[C][C]([C]1[C][C][C]([C])[C]1)[O];199.1449:[C]([C])C1([C])[C][C]([C][C]1)[C]([C]([C][O])[O])[O];209.116:[C]([C])C1([C])[C][C]([C][C]1)[C]([C]OC([C])=O)[O];210.1193:[C]([C])C1([C])[C][C]([C][C]1)[C]([C]OC([C])=O)[O];227.1268:C([C])(=O)O[C]C([C]1[C][C]C([C])([C])[C]1)([C][O])[O];271.154:[C]([C])C1([C])[C][C]([C][C]1)C([C]OC([C])=O)([C]([C][O])[O])[O];272.1554:[C]([C])C1([C])[C][C]([C][C]1)C([C]OC([C])=O)([C]([C][O])[O])[O];291.2311:[C]1[C][C]C2([C])[C]([C][C]C3([C])[C][C]([C][C]32)[C]([C][O])[O])C1([C])[C];321.2368:[C]1[C][C]C2([C])[C]([C][C]C3([C])[C][C]([C][C]32)[C]([C]O[C]=O)[O])C1([C])[C];339.2196:[C]([C])C1([C])[C][C][C]C2([C])[C][C]([C][C]21)C([C]OC([C])=O)([C]([C][O])[O])[O] 396.28757438 CNP0265989 C23H40O5 55.0534:[C4H8-H]+;71.086:[C5H10]+H+;85.1017:[C6H12]+H+;93.0703:[C7H11-2H]+;95.0859:[C7H11]+;122.0674:[C4H8O4+H]+H+;127.147:[C9H17+H]+H+;133.086:[C6H11O3+H]+H+;177.1107:[C8H14O4+2H]+H+;183.101:[C10H15O3]+;199.1449:[C11H19O3]+;209.116:[C12H19O3-2H]+;210.1193:[C12H19O3-H]+;227.1268:[C12H18O4]+H+;271.154:[C14H24O5-H]+;272.1554:[C14H24O5]+;291.2311:[C19H32O2-H]+;321.2368:[C20H32O3]+H+;339.2196:[C19H32O5-H]+ UHFFFAOYSA OVDONPAXHCFZKS 316.7569355093866 55.0534_68.3;71.086_133.2;85.1017_86.6;93.0703_166.5;95.0859_68.3;122.0674_104.9;127.147_94.9;133.086_449.6;177.1107_99.9;183.101_76.6;199.1449_71.6;209.116_158.2;210.1193_108.2;227.1268_81.6;271.154_999.0;272.1554_113.2;291.2311_183.2;321.2368_136.5;339.2196_73.3 19 28 1202 1202_CNP0265989 0.028163822800959616 0.9170289500668752 InChI=1S/C23H40O5/c1-9-11-13(3)12-14(4)20(25)17(7)23(27)18(8)21(26)16(6)22(28-23)15(5)19(24)10-2/h11,14-18,21-22,26-27H,9-10,12H2,1-8H3 696.0;448.0;448.0;1156.0;796.0;896.0;1156.0;1256.0;1056.0;1244.0;796.0;908.0;808.0;796.0;696.0;796.0;708.0;696.0 2 55.0534:[C]([C])=[C][C];71.086:[C]([C])[C]=[C][C];85.1017:[C]([C])[C]=C([C])[C];89.0598:[C]([C])([C][O])[C][O];95.0859:[C]([C])=C([C])[C][C][C];122.0674:[C]([C])=C([C])[C][C]([C])[C]=O;133.086:[C]([C])C([C]([C])[C][O])([O])[O];165.0909:C([C])(=[C])[C][C]([C])C([C]([C])[C][O])=O;183.101:C([C])(=[C])[C][C]([C])C([C]([C])[C]([O])[O])=O;197.0785:[C]([C])C([C]([C])[C]O[C]([C]([C])[C]=O)[O])=O;199.1449:[C]([C])[C]1[C]([C])[C]([C]([C])C([C][C])([O])O1)[O];209.116:[C]([C])C([C]([C])[C]1[C]([C])[C][C]([C])[C]([O])O1)=O;210.1193:[C]([C])C([C]([C])[C]1[C]([C])[C][C]([C])[C]([O])O1)=O;227.1268:[C]([C])C([C]([C])C1([C]([C])[C]([C]([C])[C]O1)[O])[O])=O;271.154:[C]([C])(C([C])=O)[C]1[C]([C])[C]([C]([C])C([C]([C])[C]=O)([O])O1)[O];272.1554:[C]([C])(C([C])=O)[C]1[C]([C])[C]([C]([C])C([C]([C])[C]=O)([O])O1)[O];321.2368:[C]([C])[C]=C([C])[C][C]([C])C([C]([C])C1([C]([C])[C][C]([C])[C]([C][C])O1)[O])=O;339.2196:C([C])(=[C])[C][C]([C])C([C]([C])C1([C]([C])[C]([C]([C])[C]([C]([C])[C]=O)O1)[O])[O])=O 396.28757438 CNP0291621 C23H40O5 55.0534:[C4H6]+H+;71.086:[C5H9+H]+H+;85.1017:[C6H11+H]+H+;89.0598:[C4H7O2+H]+H+;95.0859:[C7H12-H]+;122.0674:[C8H12O-2H]+;133.086:[C6H11O3+H]+H+;165.0909:[C10H15O2-2H]+;183.101:[C10H15O3]+;197.0785:[C10H15O4-2H]+;199.1449:[C11H20O3-H]+;209.116:[C12H19O3-2H]+;210.1193:[C12H19O3-H]+;227.1268:[C12H20O4-H]+;271.154:[C14H22O5]+H+;272.1554:[C14H22O5+H]+H+;321.2368:[C20H33O3]+;339.2196:[C19H30O5]+H+ UHFFFAOYSA BFQWBQIYMSVPOL 313.1954799708837 55.0534_68.3;71.086_133.2;85.1017_86.6;89.0598_482.9;95.0859_68.3;122.0674_104.9;133.086_449.6;165.0909_466.2;183.101_76.6;197.0785_86.6;199.1449_71.6;209.116_158.2;210.1193_108.2;227.1268_81.6;271.154_999.0;272.1554_113.2;321.2368_136.5;339.2196_73.3 18 28 1202 1202_CNP0291621 0.029028951184038525 0.9158388387266054 InChI=1S/C23H40O5/c1-9-11-13(3)12-14(4)20(25)17(7)23(27)18(8)21(26)16(6)22(28-23)15(5)19(24)10-2/h12,14-18,21-22,26-27H,9-11H2,1-8H3 696.0;612.0;448.0;1156.0;796.0;896.0;1156.0;1256.0;1056.0;1244.0;796.0;908.0;808.0;796.0;696.0;796.0;708.0;696.0 2 55.0534:C([C])([C])=[C];71.086:[C]([C])[C][C][C];85.1017:[C]([C])[C]C([C])=[C];89.0598:[C]([C])([C][O])[C][O];95.0859:[C]([C])C([C])=[C][C][C];122.0674:[C]([C])C([C])=[C][C]([C])[C]=O;133.086:[C]([C])C([C]([C])[C][O])([O])[O];165.0909:C([C])([C])=[C][C]([C])C([C]([C])[C][O])=O;183.101:C([C])([C])=[C][C]([C])C([C]([C])[C]([O])[O])=O;197.0785:[C]([C])C([C]([C])[C]O[C]([C]([C])[C]=O)[O])=O;199.1449:[C]([C])[C]1[C]([C])[C]([C]([C])C([C][C])([O])O1)[O];209.116:[C]([C])C([C]([C])[C]1[C]([C])[C][C]([C])[C]([O])O1)=O;210.1193:[C]([C])C([C]([C])[C]1[C]([C])[C][C]([C])[C]([O])O1)=O;227.1268:[C]([C])C([C]([C])C1([C]([C])[C]([C]([C])[C]O1)[O])[O])=O;271.154:[C]([C])(C([C])=O)[C]1[C]([C])[C]([C]([C])C([C]([C])[C]=O)([O])O1)[O];272.1554:[C]([C])(C([C])=O)[C]1[C]([C])[C]([C]([C])C([C]([C])[C]=O)([O])O1)[O];321.2368:[C]([C])[C]C([C])=[C][C]([C])C([C]([C])C1([C]([C])[C][C]([C])[C]([C][C])O1)[O])=O;339.2196:[C]([C])=[C][C]([C])C([C]([C])C1([C]([C])[C]([C]([C])[C]([C]([C])C([C])=O)O1)[O])[O])=O 396.28757438 CNP0429559 C23H40O5 55.0534:[C4H6]+H+;71.086:[C5H10]+H+;85.1017:[C6H11+H]+H+;89.0598:[C4H7O2+H]+H+;95.0859:[C7H12-H]+;122.0674:[C8H12O-2H]+;133.086:[C6H11O3+H]+H+;165.0909:[C10H15O2-2H]+;183.101:[C10H15O3]+;197.0785:[C10H15O4-2H]+;199.1449:[C11H20O3-H]+;209.116:[C12H19O3-2H]+;210.1193:[C12H19O3-H]+;227.1268:[C12H20O4-H]+;271.154:[C14H22O5]+H+;272.1554:[C14H22O5+H]+H+;321.2368:[C20H33O3]+;339.2196:[C19H30O5]+H+ UHFFFAOYSA HNIWYDHYBYHHQH 312.7890178930972 55.0534_68.3;71.086_133.2;85.1017_86.6;89.0598_482.9;95.0859_68.3;122.0674_104.9;133.086_449.6;165.0909_466.2;183.101_76.6;197.0785_86.6;199.1449_71.6;209.116_158.2;210.1193_108.2;227.1268_81.6;271.154_999.0;272.1554_113.2;321.2368_136.5;339.2196_73.3 18 28 1202 1202_CNP0429559 0.02853808785507724 0.8911751540310997 InChI=1S/C23H40O5/c1-6-7-8-9-10-11-14-18(3)21(25)16-17(2)13-12-15-20(23(27)28-5)22(26)19(4)24/h15,17-18,22,26H,6-14,16H2,1-5H3 796.0;348.0;348.0;696.0;696.0;796.0;896.0;708.0;696.0;348.0;896.0;708.0;708.0;348.0 2 55.0534:[C]([C])[C][C];71.086:[C]([C])[C][C][C];85.1017:[C]([C])[C][C][C][C];127.147:[C]([C])[C][C][C][C][C][C][C];183.101:[C]([C][C]=[C]C(=O)O[C])[C]([C])[C][C]=O;197.0785:[C]([C][C]=C([C](C([C])=O)[O])C(=O)O[C])[C];199.1449:[C]([C][C]=[C][C](C([C])=O)[O])[C]([C])[C][C]=O;209.116:[C]([C][C]=C([C]C([C])=O)C(=O)O[C])[C]([C])[C];210.1193:[C]([C][C]=[C]C(=O)O[C])[C]([C])[C]C([C][C])=O;227.1268:[C]([C][C]=C([C](C([C])=O)[O])C(=O)O[C])[C]([C])[C];271.154:[C]([C][C]=C([C](C([C])=O)[O])C(=O)O[C])[C][C]C([C][C])=O;291.2311:[C]([C])[C][C][C][C][C][C][C]([C])C([C][C]([C])[C][C][C]=[C][C]=O)=O;321.2368:[C]([C])[C][C][C][C][C][C][C]([C])C([C][C]([C])[C][C][C]=C([C][O])[C]=O)=O;339.2196:[C]([C])[C][C][C]([C])C([C][C]([C])[C][C][C]=C([C](C([C])=O)[O])C(=O)O[C])=O 396.2875743799999 CNP0335389 C23H40O5 55.0534:[C4H8-H]+;71.086:[C5H11]+;85.1017:[C6H13]+;127.147:[C9H18]+H+;183.101:[C10H14O3]+H+;197.0785:[C10H14O4-H]+;199.1449:[C11H16O3+2H]+H+;209.116:[C12H17O3]+;210.1193:[C12H18O3]+;227.1268:[C12H19O4]+;271.154:[C14H20O5+2H]+H+;291.2311:[C19H30O2]+H+;321.2368:[C20H33O3]+;339.2196:[C19H31O5]+ UHFFFAOYSA GWIIAXRZCKTSCM 304.365560198009 55.0534_68.3;71.086_133.2;85.1017_86.6;127.147_94.9;183.101_76.6;197.0785_86.6;199.1449_71.6;209.116_158.2;210.1193_108.2;227.1268_81.6;271.154_999.0;291.2311_183.2;321.2368_136.5;339.2196_73.3 14 28 1202 1202_CNP0335389 0.02744844657188417 0.8629016259701373 InChI=1S/C23H40O5/c1-15(25)28-13-19(26)23(27,14-24)16-11-18-21(4,12-16)10-7-17-20(2,3)8-6-9-22(17,18)5/h16-19,24,26-27H,6-14H2,1-5H3 796.0;696.0;696.0;1144.0;1244.0;1044.0;808.0;1492.0;1144.0;1639.0;1244.0;1044.0;1044.0;796.0;696.0;696.0;808.0;796.0 2 55.0534:[C]([C])([C])[C];71.086:[C]([C])[C]([C])[C];85.1017:[C]([C][C])[C]([C])[C];89.0598:[C]([C])[C]([C][O])[O];93.0703:[C]1[C][C]C([C])([C])[C]1;95.0859:[C]1[C][C]C([C])([C])[C]1;122.0674:[C]([C][O])([C]([C][O])[O])[O];127.147:[C]([C][C])C([C])([C])[C][C][C];133.086:[C]([C])([C])C([C][O])([C][O])[O];177.1107:[C]([C])O[C][C](C([C][O])([C][C])[O])[O];183.101:[C]1([C][C]C([C])([C])[C]1)C([C][O])([C][O])[O];199.1449:[C]([C])C1([C])[C][C]([C][C]1)C([C][O])([C][O])[O];227.1268:C([C])(=O)O[C][C]([C]([C]1[C][C]C([C])([C])[C]1)[O])[O];271.154:[C]([C])C1([C])[C][C]([C][C]1)C([C][O])([C]([C]OC([C])=O)[O])[O];272.1554:[C]([C])C1([C])[C][C]([C][C]1)C([C][O])([C]([C]OC([C])=O)[O])[O];291.2311:[C]1[C][C]C2([C])[C]([C][C]C3([C])[C][C]([C][C]32)[C]([C][O])[O])C1([C])[C];321.2368:[C]1[C][C]C2([C])[C]([C][C]C3([C])[C][C]([C][C]32)C([C][O])([C]([C])[O])[O])[C]1[C];339.2196:[C]([C])C1([C])[C][C][C]C2([C])[C][C]([C][C]21)C([C][O])([C]([C]OC([C])=O)[O])[O] 396.28757438 CNP0114928 C23H40O5 55.0534:[C4H8-H]+;71.086:[C5H10]+H+;85.1017:[C6H12]+H+;89.0598:[C4H7O2+H]+H+;93.0703:[C7H11-2H]+;95.0859:[C7H11]+;122.0674:[C4H8O4+H]+H+;127.147:[C9H17+H]+H+;133.086:[C6H11O3+H]+H+;177.1107:[C8H14O4+2H]+H+;183.101:[C10H17O3-2H]+;199.1449:[C11H19O3]+;227.1268:[C12H18O4]+H+;271.154:[C14H24O5-H]+;272.1554:[C14H24O5]+;291.2311:[C19H31O2]+;321.2368:[C20H34O3-H]+;339.2196:[C19H32O5-H]+ UHFFFAOYSA HDYYOZGCKVOQKY 294.70922253181254 55.0534_68.3;71.086_133.2;85.1017_86.6;89.0598_482.9;93.0703_166.5;95.0859_68.3;122.0674_104.9;127.147_94.9;133.086_449.6;177.1107_99.9;183.101_76.6;199.1449_71.6;227.1268_81.6;271.154_999.0;272.1554_113.2;291.2311_183.2;321.2368_136.5;339.2196_73.3 18 28 1202 1202_CNP0114928 0.027276497740245462 0.8586941230447012 InChI=1S/C24H36N4O/c1-16(2)21-12-19(13-22-27-28-23(29-22)24(4,5)6)17(3)11-20(21)15-26-14-18-7-9-25-10-8-18/h7-11,16,19-21,26H,12-15H2,1-6H3 796.0;696.0;1101.0;2252.0;2052.0;1201.0;348.0;1948.0;1044.0;796.0;796.0;1044.0;2252.0;1508.0;1144.0;1244.0;405.0;348.0 2 55.0534:[C]([C])([C])[C];71.086:[C]([C])([C])[C][C];85.1017:[C]([C])([C])[C][C][C];91.0551:C([C])(=[C])[C]([C])[C][c];93.0703:C([C])(=[C])[C]([C])[C][c];95.0859:[C]([C])([C])[C]([C])[C][C];121.0648:[c]1[c]c([c][c]n1)[C][N][C];122.0674:C([C])(=[C])[C]([C])[C]c([n])o;127.147:[C]([C])([C])[C]([C])[C][C][N][C];133.086:[c]1[c]c([c][c]n1)[C][N][C][C];165.0909:[C]([C])[C]c1nnc(C([C])([C])[C])o1;177.1107:[C](=[C])[C][C]c1nnc(C([C])([C])[C])o1;227.1268:[c]1[c]c([c][c]n1)[C][N][C][C][C]=C([C])[C][C][c]o;247.2044:[c]1[c]c([c][c]n1)[C][N][C][C]([C])[C]([C][C][C])[C]([C])[C];271.154:[c]1[c]c([c][c]n1)[C][N][C][C][C]=C([C])[C][C]c2nn[c]o2;272.1554:[c]1[c]c([c][c]n1)[C][N][C][C][C]=C([C])[C][C]c2nn[c]o2;291.2311:[C]([C])([C])[C]1[C][C]([C]c2nnc(C([C])([C])[C])o2)C([C])=[C][C]1[C];339.2196:[c]1[c]c([c][c]n1)[C][N][C][C]2[C]=C([C])[C]([C][C]2[C]([C])[C])[C]c3nn[c]o3 396.288911772 CNP0015486 C24H36N4O 55.0534:[C4H8-H]+;71.086:[C5H10]+H+;85.1017:[C6H11+H]+H+;91.0551:[C7H9-2H]+;93.0703:[C7H9]+;95.0859:[C7H13-2H]+;121.0648:[C7H9N2]+;122.0674:[C7H9NO-H]+;127.147:[C8H16N]+H+;133.086:[C8H10N2-H]+;165.0909:[C9H14N2O-H]+;177.1107:[C10H13N2O]+;227.1268:[C14H17N2O-2H]+;247.2044:[C16H24N2+2H]+H+;271.154:[C15H17N4O+H]+H+;272.1554:[C15H17N4O+2H]+H+;291.2311:[C18H29N2O+H]+H+;339.2196:[C20H27N4O]+ UHFFFAOYSA STGVCJTUQLGXKH 293.272222207979 55.0534_68.3;71.086_133.2;85.1017_86.6;91.0551_71.6;93.0703_166.5;95.0859_68.3;121.0648_482.9;122.0674_104.9;127.147_94.9;133.086_449.6;165.0909_466.2;177.1107_99.9;227.1268_81.6;247.2044_83.3;271.154_999.0;272.1554_113.2;291.2311_183.2;339.2196_73.3 18 28 1202 1202_CNP0015486 0.0249695563941964 0.8273782200191052 InChI=1S/C23H40O5/c1-15(13-19(25)27-7)9-10-18-22(5)12-8-11-21(3,4)20(22)17(28-16(2)24)14-23(18,6)26/h15,17-18,20,26H,8-14H2,1-7H3 796.0;696.0;696.0;896.0;1592.0;1044.0;796.0;1244.0;1144.0;1256.0;796.0;696.0;1156.0;796.0;796.0 2 55.0534:[C]([C])([C])[C];71.086:[C]([C])[C]([C])[C];85.1017:[C]([C][C])[C]([C])[C];89.0598:[C][C]C(=O)O[C];95.0859:[C]([C][C])C([C])([C])[C];183.101:C([C])(=O)O[C]1[C]C([C])([C][C]([C])[C]1)[O];199.1449:[C]([C][C]([C])[C]C(=O)O[C])[C]C([C])([C])[O];209.116:C([C])(=O)O[C]1[C]C([C])([C]([C])C([C])([C])[C]1)[O];210.1193:C([C])(=O)O[C]1[C]C([C])([C]([C])C([C])([C])[C]1)[O];227.1268:[C]([C][C]([C])[C]C(=O)O[C])[C]C([C])([C][C][O])[O];271.154:[C]([C][C]([C])[C]C(=O)O[C])[C]C([C])([C][C]OC([C])=O)[O];272.1554:[C]([C][C]([C])[C]C(=O)O[C])[C]C([C])([C][C]OC([C])=O)[O];291.2311:[C]([C][C]([C])[C][C]=O)[C](C1([C])[C][C][C]C([C])([C])[C]1)C([C])([C])[O];321.2368:[C]([C][C][C])[C]1C2([C])[C][C][C]C([C])([C])[C]2[C]([C]C1([C])[O])OC([C])=O;339.2196:[C]([C][C]([C])[C]C(=O)O[C])[C]1C([C])([C][C])[C][C]([C]C1([C])[O])OC([C])=O 396.28757438 CNP0113148 C23H40O5 55.0534:[C4H8-H]+;71.086:[C5H10]+H+;85.1017:[C6H12]+H+;89.0598:[C4H6O2+2H]+H+;95.0859:[C7H13-2H]+;183.101:[C10H15O3]+;199.1449:[C11H20O3-H]+;209.116:[C12H19O3-2H]+;210.1193:[C12H19O3-H]+;227.1268:[C12H21O4-2H]+;271.154:[C14H24O5-H]+;272.1554:[C14H24O5]+;291.2311:[C19H32O2-H]+;321.2368:[C20H34O3-H]+;339.2196:[C19H32O5-H]+ UHFFFAOYSA HFKKCNBSWWXWSC 282.5768136517846 55.0534_68.3;71.086_133.2;85.1017_86.6;89.0598_482.9;95.0859_68.3;183.101_76.6;199.1449_71.6;209.116_158.2;210.1193_108.2;227.1268_81.6;271.154_999.0;272.1554_113.2;291.2311_183.2;321.2368_136.5;339.2196_73.3 15 28 1202 1202_CNP0113148 0.027627919113860828 0.8102436479968739 InChI=1S/C24H36N4O/c1-17(2)22-14-20(18(3)13-21(22)16-25-11-12-28(4)5)15-23-26-27-24(29-23)19-9-7-6-8-10-19/h6-10,13,17,20-22,25H,11-12,14-16H2,1-5H3 796.0;696.0;1101.0;1456.0;2052.0;1201.0;2052.0;1948.0;1001.0;1044.0;1920.0;2446.0;1044.0;2282.0;2182.0;696.0;1661.0;1201.0;2120.0;1408.0;348.0 2 55.0534:[C]([C])([C])[C];71.086:[C]([C])([C])[C][C];85.1017:[C]([C])([C])[C][C][C];91.0551:[c]1[c][c][c]c([c]1)-[c];93.0703:C([C])(=[C])[C]([C])[C][c];95.0859:[C]([C])([C])[C]([C])[C][C];121.0648:C([C])(=[C])[C]([C])[C][c]n[n];122.0674:C([C])(=[C])[C]([C])[C]c([n])o;127.147:[C][C][N][C][C][C][C]([C])[C];165.0909:[C]([C])([C])[C][C][C][C]c1nn[c]o1;177.1107:[C]([C])([C])[C][C][C][C]c1nnc(-[c])o1;183.101:[c]1[c][c][c]c([c]1)-[c]nn[c][C][C][C][C];197.0785:[c]1[c][c][c]c([c]1)-c2nnc([C][C][C]=[C])o2;209.116:[c]1[c][c][c]c([c]1)-[c]nn[c][C][C]([C])C([C])=[C];210.1193:[c]1[c][c][c]c([c]1)-[c]nn[c][C][C]([C])C([C])=[C];227.1268:[c]1[c][c][c]c([c]1)-c2nnc([C][C]([C])C([C])=[C])o2;247.2044:[C][C][N][C][C]1[C]=C([C])[C]([C][C]1[C]([C])[C])[C][c]n[n];271.154:[c]1[c][c][c]c([c]1)-c2nnc([C][C]([C])C([C])=[C][C][C][N])o2;272.1554:[C]([C][N][C][C][C]=C([C])[C][C]c1nnc(-[c][c])o1)N([C])[C];291.2311:[C]([C][N][C][C]([C])[C]([C][C][C]c1nn[c]o1)[C]([C])[C])N([C])[C];339.2196:[c]1[c][c][c]c([c]1)-c2nnc([C][C]3[C][C]([C]([C])[C])[C]([C]=C3[C])[C][N][C])o2 396.288911772 CNP0070618 C24H36N4O 55.0534:[C4H8-H]+;71.086:[C5H10]+H+;85.1017:[C6H11+H]+H+;91.0551:[C7H5+H]+H+;93.0703:[C7H9]+;95.0859:[C7H13-2H]+;121.0648:[C7H9N2]+;122.0674:[C7H9NO-H]+;127.147:[C8H16N]+H+;165.0909:[C9H13N2O]+;177.1107:[C10H13N2O]+;183.101:[C12H11N2]+;197.0785:[C12H9N2O]+;209.116:[C14H14N2-H]+;210.1193:[C14H14N2]+;227.1268:[C14H14N2O]+H+;247.2044:[C15H25N3]+;271.154:[C16H18N3O+2H]+H+;272.1554:[C15H22N4O-2H]+;291.2311:[C16H28N4O-H]+;339.2196:[C21H28N3O]+H+ UHFFFAOYSA OEOHUZDXIRKCGR 276.7247950124526 55.0534_68.3;71.086_133.2;85.1017_86.6;91.0551_71.6;93.0703_166.5;95.0859_68.3;121.0648_482.9;122.0674_104.9;127.147_94.9;165.0909_466.2;177.1107_99.9;183.101_76.6;197.0785_86.6;209.116_158.2;210.1193_108.2;227.1268_81.6;247.2044_83.3;271.154_999.0;272.1554_113.2;291.2311_183.2;339.2196_73.3 21 28 1202 1202_CNP0070618 0.024094751377703057 0.7888226838395542 InChI=1S/C24H36N4O/c1-24(2)18(15-23(24)25-19-10-12-27(3)13-11-19)14-20-16-22(29-26-20)17-28(4)21-8-6-5-7-9-21/h5-9,16,18-19,23,25H,10-15,17H2,1-4H3 958.0;1015.0;853.0;753.0;1001.0;1244.0;1355.0;1760.0;610.0;1898.0;1201.0;2052.0;2246.0;796.0;1319.0;1492.0;305.0;653.0 2 55.0534:[C][C][C][C];71.086:[C][C][C][C][C];85.1017:[C]1[C][C]C1([C])[C];95.0859:[C]1([C])[C][C]C1([C])[C];122.0674:[C]([C]c1[c]c([C])on1)[C];127.147:[C]1[C][C](C1([C])[C])[N][C][C];133.086:[c]1[c][c][c]c([c]1)N([C])[C][c];165.0909:[C]1([C]c([c])no)[C][C](C1([C])[C])[N];177.1107:[C]1([C]c2[c]c([C])on2)[C][C]C1([C])[C];183.101:[c]1[c][c][c]c([c]1)N([C])[C][c][c]c([C])[n];197.0785:[c]1[c][c][c]c([c]1)[N][C]c2[c]c([C][C])no2;199.1449:[c]1[c][c][c]c([c]1)N([C])[C][c][c][c][C][C][C];210.1193:[c]1[c][c][c]c([c]1)N([C])[C][c][c]c([C][C][C])[n];227.1268:[c]1[c][c][c]c([c]1)N([C])[C]c2[c]c([C][C][C])no2;247.2044:[C]1[C][C]([C][C]N1[C])[N][C]2[C][C]([C]c([c])[n])C2([C])[C];271.154:[c]1[c][c][c]c([c]1)N([C])[C]c2[c]c([C][C][C][C][N][C])no2;291.2311:[C]1[C][C]([C][C]N1[C])[N][C]2[C][C]([C]c3[c]c([C])on3)C2([C])[C];339.2196:[c]1[c][c][c]c([c]1)N([C])[C]c2[c]c([C][C]3[C][C](C3([C])[C])[N][C][C][C])no2 396.288911772 CNP0069335 C24H36N4O 55.0534:[C4H7]+;71.086:[C5H9+H]+H+;85.1017:[C6H10+2H]+H+;95.0859:[C7H12-H]+;122.0674:[C7H8NO]+;127.147:[C8H14N+2H]+H+;133.086:[C9H10N]+H+;165.0909:[C9H14N2O-H]+;177.1107:[C11H15NO]+;183.101:[C12H13N2-2H]+;197.0785:[C12H11N2O-2H]+;199.1449:[C14H16N]+H+;210.1193:[C14H16N2-2H]+;227.1268:[C14H16N2O-H]+;247.2044:[C15H26N3-H]+;271.154:[C16H19N3O+H]+H+;291.2311:[C17H28N3O]+H+;339.2196:[C21H29N3O]+ UHFFFAOYSA DXAYVZHBFRXOMX 269.4088327953366 55.0534_68.3;71.086_133.2;85.1017_86.6;95.0859_68.3;122.0674_104.9;127.147_94.9;133.086_449.6;165.0909_466.2;177.1107_99.9;183.101_76.6;197.0785_86.6;199.1449_71.6;210.1193_108.2;227.1268_81.6;247.2044_83.3;271.154_999.0;291.2311_183.2;339.2196_73.3 18 28 1202 1202_CNP0069335 0.023631277227747636 0.756994939599124 InChI=1S/C24H36N4O/c1-6-10-25-24(29)26-14-19-11-17(5)18(12-20(19)15(2)3)13-22-27-21-9-7-8-16(4)23(21)28-22/h7-9,11,15,18-20H,6,10,12-14H2,1-5H3,(H,27,28)(H2,25,26,29) 796.0;696.0;1101.0;853.0;1226.0;1922.0;1201.0;1326.0;1365.0;448.0;1044.0;1922.0;1244.0;1144.0;708.0;1409.0;2120.0;1226.0;613.0 2 55.0534:[C]([C])([C])[C];71.086:[C]([C])([C])[C][C];85.1017:[C]([C])([C])[C][C][C];89.0598:[C]([C])N=C([N])[O];91.0551:[c]1[c][c][c][c]c1[C];93.0703:C([C])(=[C])[C]([C])[C][c];95.0859:[C]([C])([C])[C]([C])[C][C];121.0648:[c]1[c][c]c(c(c1[C])[n])[n];127.147:[C]([C])([C])[C]([C])[C]([C])[C][N];133.086:[c]1[c][c]c2c(c1[C])n[c]n2;183.101:[c]1[c][c]c2c([c]1)nc([C][C]C([C])=[C])n2;199.1449:[c]1[c][c][c]c(c1[C])n[c][C][C]([C])C([C])=[C];209.116:[c]1[c][c]c2c(c1[C])nc([C][C]C([C])=[C][C])n2;210.1193:[c]1[c][c]c2c(c1[C])nc([C][C]C([C])=[C][C])n2;247.2044:[C]([C])[C]N=[C][N][C][C]1[C]=C([C])[C]([C][C]1[C]([C])[C])[C];271.154:[c]1[c][c]c2c(c1[C])nc([C][C]C([C])=[C][C][C][N][C][O])n2;272.1554:[C]([C])[C]N=C([N][C][C][C]=C([C])[C]([C])[C]c1n[c][c]n1)[O];291.2311:[C]([C])[C]N=C([N][C][C]1[C]=C([C])[C]([C][C]1[C]([C])[C])[C][c][n])[O];339.2196:[c]1[c][c]c2c(c1[C])nc([C][C]3[C][C]([C]([C])[C])[C]([C]=C3[C])[C][N][C][O])n2 396.288911772 CNP0004586 C24H36N4O 55.0534:[C4H8-H]+;71.086:[C5H10]+H+;85.1017:[C6H11+H]+H+;89.0598:[C3H6N2O+2H]+H+;91.0551:[C7H6]+H+;93.0703:[C7H9]+;95.0859:[C7H13-2H]+;121.0648:[C7H7N2+H]+H+;127.147:[C8H15N+H]+H+;133.086:[C8H7N2+H]+H+;183.101:[C12H11N2]+;199.1449:[C14H16N]+H+;209.116:[C14H15N2-2H]+;210.1193:[C14H15N2-H]+;247.2044:[C16H27N2]+;271.154:[C16H19N3O+H]+H+;272.1554:[C15H22N4O-2H]+;291.2311:[C17H29N3O]+;339.2196:[C21H29N3O]+ UHFFFAOYSA AFJXSLYBUVLNIE 258.53861366752704 55.0534_68.3;71.086_133.2;85.1017_86.6;89.0598_482.9;91.0551_71.6;93.0703_166.5;95.0859_68.3;121.0648_482.9;127.147_94.9;133.086_449.6;183.101_76.6;199.1449_71.6;209.116_158.2;210.1193_108.2;247.2044_83.3;271.154_999.0;272.1554_113.2;291.2311_183.2;339.2196_73.3 19 28 1202 1202_CNP0004586 0.0242183085945941 0.7563157064784464 InChI=1S/C23H40O5/c1-4-5-6-16(2)11-19(24)7-8-20-21-13-17(12-18(21)14-22(20)25)9-10-28-15-23(26)27-3/h7-8,16-22,24-25H,4-6,9-15H2,1-3H3 796.0;696.0;348.0;1191.0;1244.0;1044.0;1244.0;896.0;1172.0;1156.0;796.0;696.0;708.0;708.0;708.0;1156.0;808.0;796.0;348.0 2 55.0534:[C]([C])[C][C];71.086:[C]([C])[C][C][C];85.1017:[C]([C])[C][C][C][C];89.0598:[C]([C]O[C])O[C];93.0703:[C]1([C])[C][C]([C])[C][C]1;95.0859:[C]1([C])[C][C]([C])[C][C]1;121.0648:[C](=[C])[C]1[C][C]([C])[C][C]1[O];122.0674:[C]1[C][C]2[C][C]([C][C]2[C]1)[O];127.147:[C]([C])[C][C][C]([C])[C][C][C];165.0909:[C]([C][C]1[C][C]([C])[C][C]1)O[C][C]=O;183.101:[C]([C][C]1[C][C][C][C]1)O[C]C(=O)O[C];199.1449:[C]([C][C]1[C][C]([C])[C][C]1)O[C]C(=O)O[C];209.116:[C]([C][C]1[C][C]2[C][C]([C][C]2[C]1)[O])O[C][C]=O;210.1193:[C]([C][C]1[C][C]2[C][C]([C][C]2[C]1)[O])O[C][C]=O;227.1268:[C]([C][C]1[C][C]2[C][C]([C][C]2[C]1)[O])O[C]C(=O)[O];247.2044:[C]([C])[C][C][C]([C])[C][C][C]=[C][C]1[C]([C])[C]([C])[C][C]1[O];291.2311:[C]([C])[C][C]([C])[C][C]([C]=[C][C]1[C]2[C][C]([C][C])[C][C]2[C][C]1[O])[O];321.2368:[C]([C])[C][C]([C])[C][C]([C]=[C][C]1[C]2[C][C]([C][C]O[C])[C][C]2[C][C]1[O])[O];339.2196:[C](=[C][C]([C][C][C])[O])[C]1[C]2[C][C]([C][C]O[C]C(=O)O[C])[C][C]2[C][C]1[O] 396.28757438 CNP0074804 C23H40O5 55.0534:[C4H8-H]+;71.086:[C5H10]+H+;85.1017:[C6H13]+;89.0598:[C4H7O2+H]+H+;93.0703:[C7H11-2H]+;95.0859:[C7H11]+;121.0648:[C8H11O-2H]+;122.0674:[C8H12O-2H]+;127.147:[C9H16+2H]+H+;165.0909:[C10H14O2-H]+;183.101:[C10H16O3-H]+;199.1449:[C11H18O3]+H+;209.116:[C12H17O3]+;210.1193:[C12H17O3]+H+;227.1268:[C12H18O4]+H+;247.2044:[C17H28O-H]+;291.2311:[C19H32O2-H]+;321.2368:[C20H34O3-H]+;339.2196:[C19H31O5]+ UHFFFAOYSA SLDLSMFNGFIPNI 258.3066332668786 55.0534_68.3;71.086_133.2;85.1017_86.6;89.0598_482.9;93.0703_166.5;95.0859_68.3;121.0648_482.9;122.0674_104.9;127.147_94.9;165.0909_466.2;183.101_76.6;199.1449_71.6;209.116_158.2;210.1193_108.2;227.1268_81.6;247.2044_83.3;291.2311_183.2;321.2368_136.5;339.2196_73.3 19 28 1202 1202_CNP0074804 0.025776521639874882 0.7276539968320175 InChI=1S/C23H40O5/c1-4-5-8-11-18(24)14-15-20-19(21(25)16-22(20)26)12-9-6-7-10-13-23(27)28-17(2)3/h6,9,17,19-22,25-26H,4-5,7-8,10-16H2,1-3H3 696.0;348.0;896.0;448.0;1244.0;1044.0;1256.0;1156.0;1639.0;1244.0;796.0;696.0;796.0;696.0;708.0;708.0;720.0;348.0 2 55.0534:[C][C]=[C][C];71.086:[C]([C])[C][C][C];85.1017:[C]([C]=[C][C])[C][C];89.0598:[C]([C])([C])O[C]=O;93.0703:[C]([C]=[C][C][C])[C][C];95.0859:[C]([C]=[C][C][C])[C][C];121.0648:[C]([C]=[C][C][C])[C][C][C]=O;122.0674:[C]([C]=[C][C][C])[C][C][C]=O;127.147:[C]([C])[C][C][C][C][C][C][C];165.0909:[C]([C]=[C][C][C])[C][C]C(=O)O[C][C];183.101:[C]([C])C([C][C][C]1[C][C]([C][C]1[O])[O])=O;199.1449:[C]([C])[C]C([C][C][C]1[C][C]([C][C]1[O])[O])=O;209.116:[C](=[C])[C][C]1[C]([C][C]C([C])=O)[C]([C][C]1[O])[O];210.1193:[C](=[C])[C][C]1[C]([C][C]C([C])=O)[C]([C][C]1[O])[O];227.1268:[C]([C]=[C][C][C]1[C][C]([C][C]1[O])[O])[C][C]C(=O)[O];291.2311:[C]([C])[C][C][C]C([C][C][C]1[C]([C][C]=[C][C][C][C])[C][C][C]1[O])=O;321.2368:[C]([C])[C][C][C]C([C][C][C]1[C]([C][C]=[C][C][C][C][C]=O)[C][C][C]1[O])=O;339.2196:[C]([C]=[C][C][C]1[C]([C][C]C([C])=O)[C]([C][C]1[O])[O])[C][C]C(=O)O[C]([C])[C] 396.28757438 CNP0177615 C23H40O5 55.0534:[C4H6]+H+;71.086:[C5H11]+;85.1017:[C6H10+2H]+H+;89.0598:[C4H7O2+H]+H+;93.0703:[C7H11-2H]+;95.0859:[C7H11]+;121.0648:[C8H11O-2H]+;122.0674:[C8H11O-H]+;127.147:[C9H16+2H]+H+;165.0909:[C10H15O2-2H]+;183.101:[C10H16O3-H]+;199.1449:[C11H18O3]+H+;209.116:[C12H18O3-H]+;210.1193:[C12H18O3]+;227.1268:[C12H18O4]+H+;291.2311:[C19H31O2]+;321.2368:[C20H32O3]+H+;339.2196:[C19H31O5]+ UHFFFAOYSA HMEIMGKBZAEAEM 248.51771885055092 55.0534_68.3;71.086_133.2;85.1017_86.6;89.0598_482.9;93.0703_166.5;95.0859_68.3;121.0648_482.9;122.0674_104.9;127.147_94.9;165.0909_466.2;183.101_76.6;199.1449_71.6;209.116_158.2;210.1193_108.2;227.1268_81.6;291.2311_183.2;321.2368_136.5;339.2196_73.3 18 28 1202 1202_CNP0177615 0.0266606084153747 0.6650701280371766 InChI=1S/C24H36N4O/c1-16(2)8-9-20-14-21(26-25-20)24(29)28-11-5-6-17-12-18-13-19(23(17)28)15-27-10-4-3-7-22(18)27/h12,14,16,18-19,22-23H,3-11,13,15H2,1-2H3,(H,25,26) 753.0;348.0;1325.0;1449.0;1325.0;796.0;1044.0;1101.0;305.0;1001.0;1001.0;1201.0;348.0 2 55.0534:[C]([C][C])[C];71.086:[C][C][C]([C])[C];85.1017:[C]([C][C]([C])[C])[c];93.0703:[C]([C][C])[C]=[C][C][C];95.0859:[C]([C][C]([C])[C])[c][c];121.0648:[C]([C][C][C])c1[c][c]nn1;122.0674:[C]1[C][C]N([C]C1=[C])[C]=O;133.086:[C]1[C][C][N][C]2C1=[C][C][C][C]2;165.0909:[C]([C][C]([C])[C])c1[c]c([C]=O)nn1;177.1107:[C]1[C][C]N([C]2C1=[C][C][C][C]2[C])[C]=O;271.154:[C]1[C][C]N([C]2C1=[C][C][C][C]2[C])C(c3[c]c([C][C])nn3)=O;272.1554:[C]1[C][C]N([C]2C1=[C][C]3[C][C]2[C][N][C]3)C(c4[c][c]nn4)=O;339.2196:[C]1[C][C][C]2[C]3[C]=C4[C][C][C]N([C]4[C]([C]3)[C]N2[C]1)C(c5[c]c([C])nn5)=O 396.288911772 CNP0128077 C24H36N4O 55.0534:[C4H8-H]+;71.086:[C5H11]+;85.1017:[C6H11+H]+H+;93.0703:[C7H10-H]+;95.0859:[C7H12-H]+;121.0648:[C7H10N2-H]+;122.0674:[C7H8NO]+;133.086:[C9H12N-H]+;165.0909:[C9H13N2O]+;177.1107:[C11H14NO]+H+;271.154:[C16H20N3O]+H+;272.1554:[C15H17N4O+2H]+H+;339.2196:[C20H27N4O]+ UHFFFAOYSA NNDHVNLNDLMGRG 227.14327388433088 55.0534_68.3;71.086_133.2;85.1017_86.6;93.0703_166.5;95.0859_68.3;121.0648_482.9;122.0674_104.9;133.086_449.6;165.0909_466.2;177.1107_99.9;271.154_999.0;272.1554_113.2;339.2196_73.3 13 28 1202 1202_CNP0128077 0.0221914762428772 0.5910593552377815 InChI=1S/C23H40O5/c1-17(2)19(4)14-23(27)18(3)8-6-10-22(16-28-20(5)26)11-7-9-21(15-25)12-13-24/h8,12,17,22-25,27H,4,6-7,9-11,13-16H2,1-3,5H3 696.0;448.0;448.0;448.0;808.0;708.0;896.0;796.0;696.0;896.0;796.0;796.0;708.0;808.0;696.0 2 55.0534:[C]([C])=[C][C];71.086:[C]([C])([C])[C]=[C];85.1017:[C]([C])([C])C(=[C])[C];89.0598:[C]([C]=[C][C][O])[O];93.0703:[C]([C])([C])C(=[C])[C][C];95.0859:[C]([C])([C])C(=[C])[C][C];122.0674:[C]([C])=C([C])[C]([C][C]=[C])[O];183.101:[C]([C][C][C][C]OC([C])=O)C(=[C])[C][O];199.1449:[C]([C][C][C]([C])[C]OC([C])=O)=C([C])[C][O];209.116:[C]([C][C][C]([C][C])[C]OC([C])=O)C(=[C])[C][O];210.1193:[C]([C][C][C]([C][C])[C]OC([C])=O)C(=[C])[C][O];227.1268:[C]([C][C][C]([C][C])[C]O[C]=O)C(=[C][C][O])[C][O];291.2311:[C]([C][C][C]([C][C][C])[C]OC([C])=O)=C([C])[C][C]C(=[C])[C]([C])[C];321.2368:[C]([C][C][C]([C][C][C]C(=[C])[C][O])[C][O])=C([C])[C]([C]C(=[C])[C]([C])[C])[O];339.2196:[C]([C][C][C]([C][C][C]C(=[C][C][O])[C][O])[C]OC([C])=O)=[C][C]([C][C]=[C])[O] 396.2875743799999 CNP0426034 C23H40O5 55.0534:[C4H6]+H+;71.086:[C5H9+H]+H+;85.1017:[C6H11+H]+H+;89.0598:[C4H7O2+H]+H+;93.0703:[C7H10-H]+;95.0859:[C7H10]+H+;122.0674:[C8H12O-2H]+;183.101:[C10H16O3-H]+;199.1449:[C11H18O3]+H+;209.116:[C12H19O3-2H]+;210.1193:[C12H19O3-H]+;227.1268:[C12H20O4-H]+;291.2311:[C19H31O2]+;321.2368:[C20H34O3-H]+;339.2196:[C19H30O5]+H+ UHFFFAOYSA SSWGQMOHXYFBBU 201.8661662115228 55.0534_68.3;71.086_133.2;85.1017_86.6;89.0598_482.9;93.0703_166.5;95.0859_68.3;122.0674_104.9;183.101_76.6;199.1449_71.6;209.116_158.2;210.1193_108.2;227.1268_81.6;291.2311_183.2;321.2368_136.5;339.2196_73.3 15 28 1202 1202_CNP0426034 0.0234883634268608 0.5752326147224408 InChI=1S/C26H37NO2/c1-5-27(20-23-11-13-24(28-4)14-12-23)17-15-26(16-18-29-25(2,3)21-26)19-22-9-7-6-8-10-22/h6-14H,5,15-21H2,1-4H3/p+1 808.0;348.0;448.0;305.0;305.0;1772.0;665.0;796.0;1213.0;610.0;653.0;1168.0;808.0 2 55.0534:[C]([C])([C])[C];91.0551:[c]1[c][c][c]c([c]1)[C];93.0703:[c]1[c][c][c]c([c]1)[C];121.0648:[c]1[c]c([c][c]c1O[C])[C];122.0674:[c]1[c]c([c][c]c1O[C])[C];127.147:[C]([C])[N+]([C][C])[C]c([c])[c];133.086:[C]([C])[N+][C]c1[c][c][c][c][c]1;177.1107:[c]1[c]c([c][c]c1O[C])[C][N+]([C])[C][C];199.1449:[c]1[c][c][c]c([c]1)[C]C([C][C])([C])[C][C]([C])[C];247.2044:[c]1[c][c][c]c([c]1)[C]C2([C][C][N+])[C][C]OC([C])([C])[C]2;291.2311:[c]1[c]c([c][c]c1O[C])[C][N+][C][C]C2([C][C]OC([C])([C])[C]2)[C];321.2368:[C]([C])[N+]([C][C][C]([C]c1[c][c][c][c][c]1)[C][C]([C])[C])[C]c2[c][c][c][c][c]2;339.2196:[C]([C])[N+]([C][C][C]([C][C][O])[C]c1[c][c][c][c][c]1)[C]c2[c][c]c([c][c]2)O[C] 396.28970587609 CNP0041305 C26H38NO2+ 55.0534:[C4H8-H]+;91.0551:[C7H7]+;93.0703:[C7H7+H]+H+;121.0648:[C8H9O]+;122.0674:[C8H9O]+H+;127.147:[C8H14N+2H]+H+;133.086:[C9H11N]+;177.1107:[C11H16NO-H]+;199.1449:[C15H21-2H]+;247.2044:[C16H24NO]+H+;291.2311:[C18H28NO2]+H+;321.2368:[C23H29N+H]+H+;339.2196:[C22H30NO2-H]+ UHFFFAOYSA LFAXYRWVLVHNNF 196.460814950022 55.0534_68.3;91.0551_71.6;93.0703_166.5;121.0648_482.9;122.0674_104.9;127.147_94.9;133.086_449.6;177.1107_99.9;199.1449_71.6;247.2044_83.3;291.2311_183.2;321.2368_136.5;339.2196_73.3 13 28 1202 1202_CNP0041305 0.02114991346779064 0.5546453917637043 InChI=1S/C21H37N3O4/c1-16-20(26)14-19(24-12-11-22-15-24)18(23-16)10-8-6-4-2-3-5-7-9-17(25)13-21(27)28/h11-12,15-20,23,25-26H,2-10,13-14H2,1H3,(H,27,28)/p+1 796.0;696.0;696.0;1191.0;1201.0;1101.0;1101.0;696.0;448.0;796.0;708.0;796.0;796.0;1673.0 2 55.0534:[C]([C])[C][C];71.086:[C]([C])[C][C][C];85.1017:[C][C][C][C][C][C];89.0598:[C]([C])([C][C][O])[O];95.0859:[C][C][C][C][C][C][C];121.0648:[C]([C])[C][C]n1[c][c][n+][c]1;122.0674:[c]1[c][n+][c]n1[C][C]([C])[N];127.147:[C]([C][C][C][C][C])[C][C][C];133.086:[C]([C])[C][C]([C]C(=O)[O])[O];165.0909:[c]1[c][n+][c]n1[C]2[C][C]([C][N][C]2)[O];247.2044:[C][C][C][C][C][C][C]1[C]([C][C][C]([C])[N]1)n2[c][c][n+][c]2;291.2311:[C]([C][C][C][C][C][C]1[C]([C][C]([C][N]1)[O])n2[c][c][n+][c]2)[C][C][C];321.2368:[C]([C][C][C][C][C][C]1[C]([C][C]([C][N]1)[O])n2[c][c][n+][c]2)[C][C][C][C][O];339.2196:[C]([C][C][C][C][C][C]1[C]([C][C]([C][N]1)[O])n[c])[C][C][C][C]([C]C(=O)[O])[O] 396.28568311609 CNP0375073 C21H38N3O4+ 55.0534:[C4H8-H]+;71.086:[C5H10]+H+;85.1017:[C6H12]+H+;89.0598:[C4H7O2+H]+H+;95.0859:[C7H13-2H]+;121.0648:[C7H10N2-H]+;122.0674:[C6H9N3-H]+;127.147:[C9H18]+H+;133.086:[C6H11O3+H]+H+;165.0909:[C8H12N3O-H]+;247.2044:[C15H25N3]+;291.2311:[C17H30N3O-H]+;321.2368:[C18H32N3O2-H]+;339.2196:[C18H32N2O4-H]+ UHFFFAOYSA SNHZHGMUKVALCO 189.4296027125469 55.0534_68.3;71.086_133.2;85.1017_86.6;89.0598_482.9;95.0859_68.3;121.0648_482.9;122.0674_104.9;127.147_94.9;133.086_449.6;165.0909_466.2;247.2044_83.3;291.2311_183.2;321.2368_136.5;339.2196_73.3 14 28 1202 1202_CNP0375073 0.020854813682963082 0.5238272402100149 InChI=1S/C23H40O5/c1-16-6-7-17-20(4)15-26-19(2,3)27-18(20)8-9-21(17,5)23(16)11-10-22(14-25,28-23)12-13-24/h16-18,24-25H,6-15H2,1-5H3 796.0;1492.0;1616.0;708.0;1492.0;1604.0;1592.0;708.0;1244.0;796.0;1592.0;1504.0;808.0;796.0;796.0 2 55.0534:[C][C][C][C];71.086:[C]([C][C][C])[C];85.1017:[C][C][C][C]([C])[C];89.0598:C([C])([C])(O[C])[O];95.0859:[C]([C][C][C])[C][C][C];122.0674:[C]1[C][C]([C])[C]([C]([C])[C]1)[O];127.147:[C]([C][C][C])[C][C]([C])[C][C];133.086:[C][C]C([C][C][O])([C][O])[O];183.101:[C][C][C][C]1[C][C]C([C][C][O])([C][O])O1;199.1449:[C][C][C]([C])[C]1[C][C]C([C][C][O])([C][O])O1;210.1193:[C]1[C]C([C][C][O])([C][O])OC1([C][C])[C]([C])[C];227.1268:[C]([C][C][O])[C]([C])[C]1[C][C]C([C][C][O])([C][O])O1;291.2311:[C]1[C][C]([C])[C]([C][C])C2([C])[C][C][C]3C([C])([C]OC([C])([C])O3)[C]12;321.2368:[C]1[C][C]([C])C2([C][C][C]O2)C3([C])[C][C][C]4C([C])([C]OC([C])([C])O4)[C]13;339.2196:[C]1[C][C]2C([C])([C]OC([C])([C])O2)[C]C1([C])[C]3[C][C]C([C][C][O])([C][O])O3 396.28757438 CNP0321927 C23H40O5 55.0534:[C4H8-H]+;71.086:[C5H9+H]+H+;85.1017:[C6H10+2H]+H+;89.0598:[C4H8O2]+H+;95.0859:[C7H12-H]+;122.0674:[C8H12O-2H]+;127.147:[C9H16+2H]+H+;133.086:[C6H12O3]+H+;183.101:[C10H17O3-2H]+;199.1449:[C11H20O3-H]+;210.1193:[C12H20O3-2H]+;227.1268:[C12H20O4-H]+;291.2311:[C19H32O2-H]+;321.2368:[C20H31O3+H]+H+;339.2196:[C19H32O5-H]+ UHFFFAOYSA VKCTYACKTCTDRG 178.90419261838437 55.0534_68.3;71.086_133.2;85.1017_86.6;89.0598_482.9;95.0859_68.3;122.0674_104.9;127.147_94.9;133.086_449.6;183.101_76.6;199.1449_71.6;210.1193_108.2;227.1268_81.6;291.2311_183.2;321.2368_136.5;339.2196_73.3 15 28 1202 1202_CNP0321927 0.021304274465236413 1.0 InChI=1S/C23H43NO5/c1-5-6-7-8-9-10-11-12-13-14-15-16-20(25)19-23(28)29-21(24(2,3)4)17-18-22(26)27/h10-11,20-21,25H,5-9,12-19H2,1-4H3 348.0;348.0;796.0;348.0;908.0;796.0;896.0;448.0;908.0;765.0;908.0;808.0;808.0;753.0;753.0;448.0;853.0;405.0;305.0 2 57.0694:[C]([C])[C][C];71.0847:[C]([C])[C][C][C];81.0696:[C]([C])[C][C][C]=[C];85.101:[C]([C])[C][C][C][C];89.0595:[C]([C])([C][C]=O)[O];95.0845:[C]([C])[C][C][C][C]=[C];119.0835:[N+]([C])([C])([C])[C]O[C]=O;127.1475:[C]([C])[C][C][C][C][C]=[C][C];133.0858:[C]([C])[C][C]([C]C(=O)[O])[O];147.0793:[C]([C][C]([N+]([C])[C])[O])C(=O)[O-];166.0936:[C](=[C])[C][C][C][C][C][C]([C][C]=O)[O];183.1:[C](=[C])[C][C][C][C][C][C]([C]C(=O)[O])[O];227.1263:[C]([C][C]([N+]([C])([C])[C])OC([C][C][C])=O)C(=O)[O-];271.1539:[C](=[C])[C][C][C][C][C][C]([C]C(=O)O[C][C][C]C(=O)[O-])[O];272.1568:[C]([C])[C][C][C]([C]C(=O)O[C]([C][C]C(=O)[O-])[N+]([C])[C])[O];273.1544:[C]([C])[C][C]([C]C(=O)O[C]([C][C]C(=O)[O-])[N+]([C])([C])[C])[O];337.2071:[C]([C])[C][C][C][C]=[C][C][C][C][C][C][C]([C]C(=O)O[C][C][C]C(=O)[O-])[O];397.2952:[C]([C])[C][C][C][C][C]=[C][C][C][C][C][C][C]([C]C(=O)O[C]([C][C]C(=O)[O-])[N+]([C])[C])[O];398.2993:[C]([C])[C][C][C][C][C]=[C][C][C][C][C][C][C]([C]C(=O)O[C]([C][C]C(=O)[O-])[N+]([C])[C])[O] 413.314123476 CNP0001592 C23H43NO5 57.0694:[C4H9]+;71.0847:[C5H11]+;81.0696:[C6H10-H]+;85.101:[C6H13]+;89.0595:[C4H6O2+2H]+H+;95.0845:[C7H12-H]+;119.0835:[C5H10NO2+2H]+H+;127.1475:[C9H17+H]+H+;133.0858:[C6H10O3+2H]+H+;147.0793:[C6H11NO3+H]+H+;166.0936:[C10H16O2-2H]+;183.1:[C10H16O3-H]+;227.1263:[C11H18NO4-H]+;271.1539:[C14H21O5+H]+H+;272.1568:[C13H23NO5-H]+;273.1544:[C13H24NO5-H]+;337.2071:[C19H31O5-2H]+;397.2952:[C22H40NO5-H]+;398.2993:[C22H40NO5]+ UHFFFAOYSA WAGYLURELCUJPG 267.3739768662937 57.0694_43.3;71.0847_93.2;81.0696_15.7;85.101_63.3;89.0595_146.5;95.0845_14.3;119.0835_14.7;127.1475_50.0;133.0858_106.6;147.0793_15.7;166.0936_17.3;183.1_53.3;227.1263_63.3;271.1539_999.0;272.1568_159.8;273.1544_16.3;337.2071_27.0;397.2952_103.2;398.2993_21.6 19 33 1208 1208_CNP0001592 1.0 0.421558955763604 InChI=1S/C23H43NO5/c1-3-5-6-13-21(26)14-9-11-19(17-22(27)18-25)10-7-8-12-20(24-4-2)15-16-23(28)29/h9,11,14,20-22,24-27H,3-8,10,12-13,15-18H2,1-2H3,(H,28,29) 348.0;348.0;808.0;896.0;908.0;796.0;853.0;1117.0;1072.0;1072.0;448.0;348.0 2 57.0694:[C]([C])[C][C];71.0847:[C]([C])[C][C][C];81.0696:[C]([C])[C][C][C][C];85.101:[C]([C])[C][C][C][C];89.0595:[C]([C][C])C(=O)[O];95.0845:[C]([C])[C][C][C][C][C];121.0994:[C]([C])[C][C][C][C][C]=[C][C];166.0936:[C][C][C]C(=[C][C]=[C])[C][C]([C][O])[O];183.1:[C]([C]=[C][C]([C][C])[O])=[C][C][C]([C][O])[O];227.1263:[C]([C][C][C][C][C]([C][O])[O])[C][C][C][C]C(=O)[O];397.2952:[C]([C])[N][C]([C][C][C][C]C(=[C][C]=[C][C]([C][C][C][C])[O])[C][C]([C][O])[O])[C][C]C(=O)[O];398.2993:[C]([C])[N][C]([C][C][C][C]C(=[C][C]=[C][C]([C][C][C][C])[O])[C][C]([C][O])[O])[C][C]C(=O)[O] 413.314123476 CNP0100003 C23H43NO5 57.0694:[C4H9]+;71.0847:[C5H11]+;81.0696:[C6H10-H]+;85.101:[C6H10+2H]+H+;89.0595:[C4H6O2+2H]+H+;95.0845:[C7H12-H]+;121.0994:[C9H14-H]+;166.0936:[C10H16O2-2H]+;183.1:[C10H16O3-H]+;227.1263:[C12H21O4-2H]+;397.2952:[C22H40NO5-H]+;398.2993:[C22H40NO5]+ UHFFFAOYSA JCSCLTATSIYKRI 112.7138944861168 57.0694_43.3;71.0847_93.2;81.0696_15.7;85.101_63.3;89.0595_146.5;95.0845_14.3;121.0994_13.3;166.0936_17.3;183.1_53.3;227.1263_63.3;397.2952_103.2;398.2993_21.6 12 33 1208 1208_CNP0100003 0.09569087146570421 1.0 InChI=1S/C26H40N4O2/c1-18(2)24-13-21(14-25(31)28-16-20-8-7-11-27-15-20)19(3)12-22(24)17-29-26(32)30-23-9-5-4-6-10-23/h7-8,11-12,15,18,21-24H,4-6,9-10,13-14,16-17H2,1-3H3,(H,28,31)(H2,29,30,32) 696.0;1673.0;613.0;865.0;808.0;796.0;1492.0;696.0;1201.0;1056.0;961.0;348.0;973.0;653.0;1265.0;753.0;853.0 2 71.0845:[C]([C])([C])[C][C];107.0475:[c]([c])c([c])[C]N=[C][O];107.0708:[c]1[c][c]n[c]c1[C][N];121.0648:[C]1[C][C][C][C]([C]1)[N][C]=[N];133.0858:[c]1[c][c]n[c]c1[C]N=[C][C];135.1143:[C]([C])([C])[C]1[C][C]C([C])=[C][C]1;165.0902:[C]([C])=[C][C][C]N=C([N][C]([C])[C])[O];177.1116:[c]1[c][c]n[c]c1[C]N=C([C][C][C])[O];227.1271:[c]1[c][c]n[c]c1[C]N=C([C][C]C([C])=[C][C][C])[O];247.2045:[C]1[C][C][C][C]([C]1)[N][C]=N[C][C]([C]=[C][C])[C][C]([C])[C];271.1552:[c]1[c][c]n[c]c1[C]N=C([C][C]2[C][C][C]([C]=C2[C])[C][N])[O];291.2299:[C]1[C][C][C][C]([C]1)[N]C(=N[C][C]2[C]=C([C])[C][C][C]2[C]([C])[C])[O];295.1903:[c]1[c][c]n[c]c1[C]N=[C][C][C]2[C][C]([C]([C])[C])[C]([C]=C2[C])[C][N];315.1792:[c]1[c][c]n[c]c1[C]N=C([C][C]2[C][C][C]([C]=C2[C])[C]N=C([N])[O])[O];315.2086:[c]1[c][c]n[c]c1[C]N=C([C][C][C][C]([C]([C])[C])[C]([C])[C]N=[C][O])[O];316.1851:[c]1[c][c]n[c]c1[C]N=C([C][C]2[C][C][C]([C]=C2[C])[C]N=C([N])[O])[O];317.1889:[c]1[c][c]n[c]c1[C]N=C([C][C]2[C][C][C]([C]=C2[C])[C]N=C([N])[O])[O] 440.31512652 CNP0059493 C26H40N4O2 71.0845:[C5H10]+H+;107.0475:[C6H6NO-H]+;107.0708:[C6H6N2]+H+;121.0648:[C7H11N2-2H]+;133.0858:[C8H7N2+H]+H+;135.1143:[C10H16-H]+;165.0902:[C9H14N2O-H]+;177.1116:[C10H12N2O]+H+;227.1271:[C14H17N2O-2H]+;247.2045:[C16H26N2]+H+;271.1552:[C16H20N3O]+H+;291.2299:[C18H31N2O]+;295.1903:[C19H24N3]+H+;315.1792:[C17H22N4O2]+H+;315.2086:[C18H25N3O2]+;316.1851:[C17H22N4O2+H]+H+;317.1889:[C17H22N4O2+2H]+H+ UHFFFAOYSA JTTPSRQRBBOCDL 382.7046768732954 71.0845_136.2;107.0475_109.0;107.0708_152.1;121.0648_976.3;133.0858_499.5;135.1143_120.3;165.0902_658.4;177.1116_129.4;227.1271_149.9;247.2045_272.5;271.1552_102.2;291.2299_249.8;295.1903_90.8;315.1792_999.0;315.2086_120.3;316.1851_152.1;317.1889_102.2 17 29 1210 1210_CNP0059493 1.0 0.8264850610979394 InChI=1S/C25H44O6/c1-7-23(4,31-21-20(28)19(27)16(26)15-30-21)13-9-18-24(5)12-8-11-22(2,3)17(24)10-14-25(18,6)29/h7,16-21,26-29H,1,8-15H2,2-6H3 696.0;1168.0;1256.0;1244.0;908.0;1244.0;1056.0;1256.0;1056.0;808.0;1492.0;796.0;1492.0;696.0;696.0 2 71.0845:[C]([C])[C]([C])[C];87.0432:[C]([C])[C]([C][O])[O];93.0695:[C](=[C])[C]([C])[C][C][C];135.1143:[C]1[C][C][C]([C])[C]([C][C])[C]1[C];197.079:[C](=[C])C([C])([C])O[C]1[C]([C]([C][C]O1)[O])[O];227.0845:[C](=[C])[C]([C][C][C])O[C]1[C]([C]([C]([C]O1)[O])[O])[O];227.1271:[C](=[C])C([C])([C][C][C])O[C]1[C]([C]([C][C]O1)[O])[O];247.2045:[C](=[C])C([C])([C][C][C]C1([C])[C][C][C]C([C])([C])[C]1[C])[O];271.1552:[C](=[C])C([C])([C][C][C][C]([C])[O])O[C]1[C]([C]([C][C]O1)[O])[O];291.2299:[C](=[C])C([C])([C][C][C]1C2([C])[C][C][C][C]([C])[C]2[C][C]C1([C])[O])[O];295.1903:[C](=[C])C([C])([C][C][C]1[C]([C])[C][C][C]C1([C])[O])O[C]([C][O])O[C];315.1792:[C](=[C])C([C])([C][C][C]C([C])([C][C])[O])O[C]1[C]([C]([C]([C]O1)[O])[O])[O];315.2086:[C](=[C])C([C])([C][C][C][C]([C])[C][C][C])O[C]([C]([C]([C][O])[O])[O])O[C];316.1851:[C](=[C])C([C])([C][C][C]C([C])([C][C])[O])O[C]1[C]([C]([C]([C]O1)[O])[O])[O];317.1889:[C](=[C])C([C])([C][C][C]C([C])([C][C])[O])O[C]1[C]([C]([C]([C]O1)[O])[O])[O] 440.313789128 CNP0163673 C25H44O6 71.0845:[C5H10]+H+;87.0432:[C4H5O2+H]+H+;93.0695:[C7H11-2H]+;135.1143:[C10H17-2H]+;197.079:[C10H15O4-2H]+;227.0845:[C11H17O5-2H]+;227.1271:[C12H18O4]+H+;247.2045:[C17H29O-2H]+;271.1552:[C14H22O5]+H+;291.2299:[C19H32O2-H]+;295.1903:[C17H28O4-H]+;315.1792:[C16H28O6-H]+;315.2086:[C17H29O5+H]+H+;316.1851:[C16H28O6]+;317.1889:[C16H28O6]+H+ UHFFFAOYSA IWSLLWVEHDTIGC 316.2996982480927 71.0845_136.2;87.0432_99.9;93.0695_206.6;135.1143_120.3;197.079_127.1;227.0845_111.3;227.1271_149.9;247.2045_272.5;271.1552_102.2;291.2299_249.8;295.1903_90.8;315.1792_999.0;315.2086_120.3;316.1851_152.1;317.1889_102.2 15 29 1210 1210_CNP0163673 0.02874533749907609 0.8041047101965606 InChI=1S/C25H44O6/c1-16(10-14-26)7-8-19-24(4)12-6-11-23(2,3)18(24)9-13-25(19,5)31-22-21(29)20(28)17(27)15-30-22/h10,17-22,26-29H,6-9,11-15H2,1-5H3 696.0;1168.0;1592.0;1156.0;1244.0;1616.0;1492.0;1244.0;1044.0;808.0;1256.0;796.0;1144.0;696.0;696.0 2 71.0845:[C]([C])[C]([C])[C];87.0432:[C]([C])[C]([C][O])[O];89.0589:[C]([C])O[C]O[C];93.0695:[C]([C]C([C])=[C][C])[C];135.1143:[C]1[C][C][C]([C])[C]([C][C])[C]1[C];177.1116:[C]([C])([C]([C]([C]O[C]([C])[C])[O])[O])[O];227.1271:[C]([C]C([C])=[C][C][O])[C][C]([C])O[C]([C][O])O[C];247.2045:[C]([C][C]=[C][C][O])[C]C1([C])[C][C][C]C([C])([C])[C]1[C][C];271.1552:[C]1[C][C][C]([C])[C]([C])C1([C])O[C]2[C]([C]([C]([C]O2)[O])[O])[O];291.2299:[C]([C][C]=[C][C][O])[C]1C2([C])[C][C][C]C([C])([C])[C]2[C][C]C1([C])[O];295.1903:[C]1[C][C]C2([C])[C]([C][C]C([C])([C]2)O[C]([C]([C][O])[O])[O])C1([C])[C];315.1792:[C]([C]C([C])=[C][C][O])[C]C([C])([C][C])O[C]1[C]([C]([C]([C]O1)[O])[O])[O];315.2086:[C][C][C]C1([C])[C][C][C]C([C])([C]1[C])O[C]2[C]([C]([C]([C]O2)[O])[O])[O];316.1851:[C]([C]C([C])=[C][C][O])[C]C([C])([C][C])O[C]1[C]([C]([C]([C]O1)[O])[O])[O];317.1889:[C]([C]C([C])=[C][C][O])[C]C([C])([C][C])O[C]1[C]([C]([C]([C]O1)[O])[O])[O] 440.313789128 CNP0244013 C25H44O6 71.0845:[C5H10]+H+;87.0432:[C4H5O2+H]+H+;89.0589:[C4H6O2+2H]+H+;93.0695:[C7H10-H]+;135.1143:[C10H17-2H]+;177.1116:[C8H14O4+2H]+H+;227.1271:[C12H20O4-H]+;247.2045:[C17H29O-2H]+;271.1552:[C14H23O5]+;291.2299:[C19H32O2-H]+;295.1903:[C17H29O4-2H]+;315.1792:[C16H28O6-H]+;315.2086:[C17H29O5+H]+H+;316.1851:[C16H28O6]+;317.1889:[C16H28O6]+H+ UHFFFAOYSA MMJYNAIFRKURTQ 307.7346332880696 71.0845_136.2;87.0432_99.9;89.0589_613.0;93.0695_206.6;135.1143_120.3;177.1116_129.4;227.1271_149.9;247.2045_272.5;271.1552_102.2;291.2299_249.8;295.1903_90.8;315.1792_999.0;315.2086_120.3;316.1851_152.1;317.1889_102.2 15 29 1210 1210_CNP0244013 0.029260689318477008 0.7752453483697923 InChI=1S/C26H40N4O2/c1-17-8-9-18-14-22-21(23(31)32)10-12-25(17,22)26(18)16-30(13-11-19(26)15-28-2)24(27)29-20-6-4-3-5-7-20/h11,13,17-20,28H,3-10,12,14-16H2,1-2H3,(H2,27,29)(H,31,32) 696.0;1060.0;1506.0;1201.0;1656.0;1392.0;1492.0;796.0;653.0;853.0;1001.0;305.0;1001.0;1101.0 2 71.0845:[C]([C][C][C])[C];87.0432:[C][C][C]C(=O)[O];107.0708:[C]=[C][C]([C][N][C])[C][C];121.0648:[C]1=[C][C]([C][N][C])[C][C][N]1;135.1143:[C]1[C][C]([C])[C]([C][C])[C][C][C]1;165.0902:[C]1[C]C(=C([C])[C]1[C]([C])[C])C(=O)[O];177.1116:[C]1=[C][C]([C][N][C])[C][C]N1C(=[N])[N][C];247.2045:[C]1[C][C][C][C]([C]1)[N]C(=[N])N2[C]=[C][C]([C][N][C])[C][C]2;271.1552:[C]1[C][C]([C])C23[C][C]C(=C3[C][C]1C42[C][N][C]=[C][C]4)C(=O)[O];295.1903:[C]1[C][C]([C])C23[C][C][C]=C3[C][C]1C42[C]N([C]=[C][C]4[C][N][C])[C]=[N];315.1792:[C]1[C]C(=C2[C][C]([C])C3([C]N([C]=[C][C]3[C][N][C])C(=[N])[N])[C]12)C(=O)[O];315.2086:[C]1[C][C]([C])C23[C][C]C(=C3[C][C]1C42[C][N][C]=[C][C]4[C][N][C])C(=O)[O];316.1851:[C]1[C]C(=C2[C][C]([C])C3([C]N([C]=[C][C]3[C][N][C])C(=[N])[N])[C]12)C(=O)[O];317.1889:[C]1[C]C(=C2[C][C]([C])C3([C]N([C]=[C][C]3[C][N][C])C(=[N])[N])[C]12)C(=O)[O] 440.3151265200001 CNP0153357 C26H40N4O2 71.0845:[C5H10]+H+;87.0432:[C4H5O2+H]+H+;107.0708:[C7H11N-2H]+;121.0648:[C7H11N2-2H]+;135.1143:[C10H15]+;165.0902:[C10H13O2]+;177.1116:[C9H14N4-H]+;247.2045:[C14H24N4-H]+;271.1552:[C17H21NO2]+;295.1903:[C19H27N3-2H]+;315.1792:[C17H23N4O2]+;315.2086:[C19H27N2O2]+;316.1851:[C17H23N4O2]+H+;317.1889:[C17H23N4O2+H]+H+ UHFFFAOYSA ROWZXOYQHRRAQS 296.6900205453867 71.0845_136.2;87.0432_99.9;107.0708_152.1;121.0648_976.3;135.1143_120.3;165.0902_658.4;177.1116_129.4;247.2045_272.5;271.1552_102.2;295.1903_90.8;315.1792_999.0;315.2086_120.3;316.1851_152.1;317.1889_102.2 14 29 1210 1210_CNP0153357 0.027606404867758456 0.7724031964408004 InChI=1S/C28H41NO3/c1-26-14-5-4-8-20(26)10-11-21-22(26)12-15-27(2)23(21)13-16-28(27,31)18-29-17-19-7-6-9-24(32-3)25(19)30/h6-7,9,17,20-23,30-31H,4-5,8,10-16,18H2,1-3H3/p+1 1592.0;1324.0;1244.0;808.0;1044.0;348.0;696.0;1001.0;1156.0;796.0;1256.0;696.0;696.0 2 71.0845:[C]([C])[C]([C])[C];87.0432:c([c])([c][O])O[C];93.0695:[C]1[C][C][C]([C])[C][C]1;107.0475:[c]1[c][c]c([c][c]1)O[C];135.1143:[C]1[C][C][C]2[C][C][C][C][C]2[C]1;165.0902:[c]1[c][c]c(c(c1[C]=[N+][C])[O])O[C];209.1172:[c]1[c][c]c(c(c1[C]=[N+][C][C]([C])[O])[O])O[C];247.2045:[C]1[C][C]([C])[C]([C])[C]2[C][C]C3([C])[C]([C][C]C3([C])[O])[C]12;271.1552:[c]1[c][c]c([c]c1[C]=[N+][C]C2([C][C][C]C2([C])[C][C])[O])O[C];315.1792:[c]1[c][c]c(c(c1[C]=[N+][C]C2([C][C][C]3[C][C][C][C]C32[C])[O])[O])O[C];315.2086:[c]1[c][c]c([c]c1[C]=[N+][C]C2([C][C][C]3[C]([C])[C][C][C]C32[C])[O])O[C];316.1851:[c]1[c][c]c(c(c1[C]=[N+][C]C2([C][C][C]3[C][C][C][C]C32[C])[O])[O])O[C];317.1889:[c]1[c][c]c(c(c1[C]=[N+][C]C2([C][C][C]3[C][C][C][C]C32[C])[O])[O])O[C] 440.31592062409 CNP0157333 C28H42NO3+ 71.0845:[C5H8+2H]+H+;87.0432:[C4H5O2+H]+H+;93.0695:[C7H11-2H]+;107.0475:[C7H5O+H]+H+;135.1143:[C10H15]+;165.0902:[C9H11NO2]+;209.1172:[C11H14NO3]+H+;247.2045:[C17H27O]+;271.1552:[C17H22NO2-H]+;315.1792:[C19H26NO3-H]+;315.2086:[C20H26NO2+2H]+H+;316.1851:[C19H26NO3]+;317.1889:[C19H26NO3]+H+ UHFFFAOYSA PFLCXOYUUHWAGR 295.60231570977703 71.0845_136.2;87.0432_99.9;93.0695_206.6;107.0475_109.0;135.1143_120.3;165.0902_658.4;209.1172_408.7;247.2045_272.5;271.1552_102.2;315.1792_999.0;315.2086_120.3;316.1851_152.1;317.1889_102.2 13 29 1210 1210_CNP0157333 0.02700684414963492 0.6943414876174995 InChI=1S/C25H44O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(28)30-21-24(31-23(3)27)20-29-22(2)26/h11-12,24H,4-10,13-21H2,1-3H3 348.0;1291.0;796.0;696.0;796.0;896.0;972.0;796.0;612.0;908.0;712.0 2 71.0845:[C]([C])[C][C][C];87.0432:[C]([C])C(=O)O[C];89.0589:[C]([C])C(=O)O[C];227.0845:[C]([C])[C]C(=O)O[C][C]([C]O[C][C])OC([C])=O;227.1271:[C]([C])[C][C][C][C][C]C(=O)O[C][C]OC([C])=O;253.1408:[C](=[C])[C][C][C][C][C][C][C]C(=O)O[C][C]OC([C])=O;271.1552:[C]([C])[C][C][C][C][C][C]C(=O)O[C][C]([C][O])OC([C])=O;295.1903:[C]([C])[C][C]=[C][C][C][C][C][C][C][C]C(=O)O[C][C]OC([C])=O;315.1792:[C]([C])[C][C][C][C][C][C]C(=O)O[C][C]([C]OC([C])=O)OC([C])=O;315.2086:[C]([C])[C]=[C][C][C][C][C][C][C][C]C(=O)O[C][C]([C][O])OC([C])=O;316.1851:[C]([C])[C][C][C][C][C][C]C(=O)O[C][C]([C]OC([C])=O)OC([C])=O 440.313789128 CNP0003311 C25H44O6 71.0845:[C5H11]+;87.0432:[C4H6O2]+H+;89.0589:[C4H6O2+2H]+H+;227.0845:[C11H17O5-2H]+;227.1271:[C12H20O4-H]+;253.1408:[C14H22O4-H]+;271.1552:[C14H23O5]+;295.1903:[C17H28O4-H]+;315.1792:[C16H26O6]+H+;315.2086:[C17H28O5+2H]+H+;316.1851:[C16H26O6+H]+H+ UHFFFAOYSA KXLSJQTXSAYFDL 265.7277346583784 71.0845_136.2;87.0432_99.9;89.0589_613.0;227.0845_111.3;227.1271_149.9;253.1408_152.1;271.1552_102.2;295.1903_90.8;315.1792_999.0;315.2086_120.3;316.1851_152.1 11 29 1210 1210_CNP0003311 0.02831703128270185 0.6941827737625021 InChI=1S/C25H44O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(28)31-24(20-29-22(2)26)21-30-23(3)27/h11-12,24H,4-10,13-21H2,1-3H3 348.0;1291.0;796.0;708.0;796.0;908.0;972.0;796.0;612.0;908.0;712.0 2 71.0845:[C]([C])[C][C][C];87.0432:[C]([C])[C]C(=O)[O];89.0589:[C]([C])[C]C(=O)[O];227.0845:[C]([C])[C]C(=O)O[C]([C]O[C][C])[C]OC([C])=O;227.1271:[C]([C])[C][C][C][C][C]C(=O)O[C][C]OC([C])=O;253.1408:[C](=[C])[C][C][C][C][C][C][C]C(=O)O[C][C]OC([C])=O;271.1552:[C]([C])[C][C][C][C][C][C]C(=O)O[C]([C][O])[C]OC([C])=O;295.1903:[C]([C])[C][C]=[C][C][C][C][C][C][C][C]C(=O)O[C][C]OC([C])=O;315.1792:[C]([C])[C][C][C][C][C][C]C(=O)O[C]([C]OC([C])=O)[C]OC([C])=O;315.2086:[C]([C])[C]=[C][C][C][C][C][C][C][C]C(=O)O[C]([C][O])[C]OC([C])=O;316.1851:[C]([C])[C][C][C][C][C][C]C(=O)O[C]([C]OC([C])=O)[C]OC([C])=O 440.313789128 CNP0115780 C25H44O6 71.0845:[C5H11]+;87.0432:[C4H6O2]+H+;89.0589:[C4H6O2+2H]+H+;227.0845:[C11H17O5-2H]+;227.1271:[C12H20O4-H]+;253.1408:[C14H22O4-H]+;271.1552:[C14H23O5]+;295.1903:[C17H28O4-H]+;315.1792:[C16H26O6]+H+;315.2086:[C17H28O5+2H]+H+;316.1851:[C16H26O6+H]+H+ UHFFFAOYSA DAYZEZNVBPBOQL 265.6669941237863 71.0845_136.2;87.0432_99.9;89.0589_613.0;227.0845_111.3;227.1271_149.9;253.1408_152.1;271.1552_102.2;295.1903_90.8;315.1792_999.0;315.2086_120.3;316.1851_152.1 11 29 1210 1210_CNP0115780 0.02831459556056825 0.6616535342645314 InChI=1S/C26H40N4O2/c1-19(2)24-15-22(16-25(31)30-12-10-29(4)11-13-30)20(3)14-23(24)18-28-26(32)27-17-21-8-6-5-7-9-21/h5-9,14,19,22-24H,10-13,15-18H2,1-4H3,(H2,27,28,32) 696.0;305.0;405.0;1201.0;713.0;765.0;796.0;448.0;696.0;1244.0;1058.0;1001.0;305.0;1158.0;2120.0;2020.0 2 71.0845:[C]([C])([C])[C][C];91.0539:[c]1[c][c][c]c([c]1)[C];93.0695:[c]1[c][c][c]c([c]1)[C];107.0475:C([C])(=[C])[C]([C])[C][C]=O;107.0708:[c]1[c][c][c]c([c]1)[C][N];133.0858:[c]1[c][c][c]c([c]1)[C]N=[C][N];135.1143:[C]([C])([C])[C]1[C][C]C([C])=[C][C]1;165.0902:[c]1[c][c][c]c([c]1)[C]N=C([N][C])[O];177.1116:[c]1[c][c][c]c([c]1)[C]N=C([N][C][C])[O];227.1271:[c]1[c][c][c]c([c]1)[C]N=C([N][C][C][C]=C([C])[C])[O];247.2045:[C]([C])N([C][C])C([C][C]1[C][C]([C]([C])[C])[C][C]=C1[C])=O;271.1552:[c]1[c][c][c]c([c]1)[C]N=C([N][C][C][C]=C([C])[C][C][C]=O)[O];291.2299:[C]1[C]N([C])[C][C]N1C([C][C]2[C][C]([C]([C])[C])[C]([C]=C2[C])[C])=O;315.2086:[c]1[c][c][c]c([c]1)[C]N=C([N][C][C]2[C]=C([C])[C]([C][C]2)[C]C([N])=O)[O];316.1851:[C]1[C]N([C])[C][C]N1C([C][C]C([C])=[C][C][C][N]C(=N[C][c][c])[O])=O;317.1889:[C]1[C]N([C])[C][C]N1C([C][C]C([C])=[C][C][C][N]C(=N[C][c][c])[O])=O 440.31512652 CNP0147117 C26H40N4O2 71.0845:[C5H10]+H+;91.0539:[C7H7]+;93.0695:[C7H7+H]+H+;107.0475:[C7H9O-2H]+;107.0708:[C7H7N+H]+H+;133.0858:[C8H7N2+H]+H+;135.1143:[C10H16-H]+;165.0902:[C9H11N2O+H]+H+;177.1116:[C10H12N2O]+H+;227.1271:[C14H17N2O-2H]+;247.2045:[C16H26NO-H]+;271.1552:[C16H19N2O2]+;291.2299:[C18H31N2O]+;315.2086:[C18H22N3O2+2H]+H+;316.1851:[C17H26N4O2-2H]+;317.1889:[C17H26N4O2-H]+ UHFFFAOYSA XDWWPMNXWIOXFG 253.2179020327814 71.0845_136.2;91.0539_295.2;93.0695_206.6;107.0475_109.0;107.0708_152.1;133.0858_499.5;135.1143_120.3;165.0902_658.4;177.1116_129.4;227.1271_149.9;247.2045_272.5;271.1552_102.2;291.2299_249.8;315.2086_120.3;316.1851_152.1;317.1889_102.2 16 29 1210 1210_CNP0147117 0.02554989787955424 0.5262463816011249 InChI=1S/C25H44O6/c1-8-16(2)9-17(3)11-22(15-31-21(7)26)12-18(4)10-19(5)13-23(25(29)30)14-20(6)24(27)28/h10,16-18,20,22-23H,8-9,11-15H2,1-7H3,(H,27,28)(H,29,30) 348.0;348.0;348.0;448.0;796.0;696.0;896.0;708.0 2 71.0845:[C]([C])[C]([C])[C];87.0432:[C]([C])([C])C(=O)[O];89.0589:[C]([C])([C])C(=O)[O];209.1172:[C]([C])[C]=C([C])[C][C]([C][C]([C])[C]=O)C(=O)[O];227.1271:[C]([C])[C]=C([C])[C][C]([C][C]([C])C(=O)[O])C(=O)[O];253.1408:[C]([C])([C]=C([C])[C][C]C(=O)[O])[C][C]([C])[C]OC([C])=O;295.1903:[C]([C])([C]=C([C])[C][C]([C][C][C])C(=O)[O])[C][C]([C])[C]OC([C])=O;315.1792:[C]([C]=C([C])[C][C]([C][C]([C])C(=O)[O])C(=O)[O])[C][C][C]OC([C])=O 440.313789128 CNP0132107 C25H44O6 71.0845:[C5H11]+;87.0432:[C4H7O2]+;89.0589:[C4H7O2+H]+H+;209.1172:[C12H17O3]+;227.1271:[C12H19O4]+;253.1408:[C14H22O4-H]+;295.1903:[C17H27O4]+;315.1792:[C16H24O6+2H]+H+ UHFFFAOYSA NEFATOVKUPLRBU 201.39695142639945 71.0845_136.2;87.0432_99.9;89.0589_613.0;209.1172_408.7;227.1271_149.9;253.1408_152.1;295.1903_90.8;315.1792_999.0 8 29 1210 1210_CNP0132107 0.027761737023538808 0.4172799756648117 InChI=1S/C25H44O6/c1-17(2)13-21(29)30-16-22(3)9-6-10-23(4)18(22)7-11-24(5)19(23)8-12-25(15-27,31-24)20(28)14-26/h17-20,26-28H,6-16H2,1-5H3 1144.0;1592.0;708.0;908.0;1244.0;808.0;1244.0;1156.0;708.0;1244.0;1244.0;1492.0 2 71.0845:[C]([C][C])[C][C];87.0432:[C]([C])[C]C(=O)[O];89.0589:[C]([C])[C]C(=O)[O];133.0858:[C]([C])[C]([C][O])[C]([C][O])[O];135.1143:[C]1[C][C][C]([C])[C]([C][C])[C]1[C];165.0902:[C]1[C][C][C]([C])[C]C1([C])[C]O[C]=O;177.1116:[C]([C][O])(C([C])([C][O])O[C]([C])[C])[O];227.1271:[C]1[C][C]([C]([C])[C])[C]([C])OC1([C][O])[C]([C][O])[O];253.1408:[C]1[C][C][C]([C])[C]2[C][C]C([C][O])([C]([C][O])[O])OC12[C];291.2299:[C]1[C][C]C2([C])[C]([C][C][C]([C])[C]2)C1([C])[C]OC([C][C]([C])[C])=O;295.1903:[C]1[C][C]([C]([C])[C])[C]([C])[C]2[C][C]C([C][O])([C]([C][O])[O])OC12[C];315.2086:[C]1[C][C]([C]([C])[C][O])[C]([C])[C]2[C][C]C([C][O])([C]([C][O])[O])OC12[C] 440.3137891279999 CNP0188568 C25H44O6 71.0845:[C5H9+H]+H+;87.0432:[C4H6O2]+H+;89.0589:[C4H6O2+2H]+H+;133.0858:[C6H12O3]+H+;135.1143:[C10H17-2H]+;165.0902:[C10H15O2-2H]+;177.1116:[C8H15O4+H]+H+;227.1271:[C12H21O4-2H]+;253.1408:[C14H23O4-2H]+;291.2299:[C19H32O2-H]+;295.1903:[C17H29O4-2H]+;315.2086:[C17H29O5+H]+H+ UHFFFAOYSA ZISAHQWTSFATDH 159.69499825249832 71.0845_136.2;87.0432_99.9;89.0589_613.0;133.0858_499.5;135.1143_120.3;165.0902_658.4;177.1116_129.4;227.1271_149.9;253.1408_152.1;291.2299_249.8;295.1903_90.8;315.2086_120.3 12 29 1210 1210_CNP0188568 0.023903935392091836 0.4115587007571451 InChI=1S/C28H41NO3/c1-19(30)23-8-9-24-22-7-6-20-18-21(32-26(31)12-17-29-15-4-5-16-29)10-13-27(20,2)25(22)11-14-28(23,24)3/h8,18,20,22,24-25H,4-7,9-17H2,1-3H3/p+1 1156.0;1465.0;1244.0;1244.0;696.0;1044.0;1113.0;1044.0;1144.0;796.0;1144.0;1001.0 2 87.0432:[C][C]C(=O)O[C];91.0539:[C]1[C]=[C]C([C])([C])[C]1;93.0695:[C]1[C]=[C]C([C])([C])[C]1;103.0534:[C]([C]C(=O)[O])[N+][C];107.0475:[C]1[C]=C([C]=O)[C]([C])[C]1;121.0648:[C]1[C]=C(C([C])=O)[C]([C])[C]1;135.1143:[C]1[C]=[C]C2([C])[C][C][C][C][C]12;165.0902:[C]1[C]C(=[C][C][C]1[C])OC([C][C])=O;247.2045:[C]1[C][C]2[C]=C([C][C]C2([C])[C]3[C][C][C]([C])[C]([C])[C]13)[O];271.1552:[C]1[C][C]2[C]=C([C][C]C2([C])[C]3[C][C][C]([C])[C][C]13)OC([C])=O;291.2299:[C]1[C][C][N+]([C]1)[C][C]C(=O)OC=2[C][C]C3([C])[C]([C][C][C][C]3)[C]2;315.2086:[C]1[C]=C(C([C])=O)C2([C])[C][C][C]([C][C]12)C3([C])[C][C]C(=[C][C]3)O[C]=O 440.31592062409 CNP0055035 C28H42NO3+ 87.0432:[C4H4O2+2H]+H+;91.0539:[C7H9-2H]+;93.0695:[C7H9]+;103.0534:[C4H7NO2+H]+H+;107.0475:[C7H7O]+;121.0648:[C8H10O-H]+;135.1143:[C10H13+H]+H+;165.0902:[C10H13O2]+;247.2045:[C17H25O+H]+H+;271.1552:[C18H25O2-2H]+;291.2299:[C18H28NO2]+H+;315.2086:[C20H25O3+H]+H+ UHFFFAOYSA LISUREDJGUCUNG 157.5054395876565 87.0432_99.9;91.0539_295.2;93.0695_206.6;103.0534_129.4;107.0475_109.0;121.0648_976.3;135.1143_120.3;165.0902_658.4;247.2045_272.5;271.1552_102.2;291.2299_249.8;315.2086_120.3 12 29 1210 1210_CNP0055035 0.02281116350962843 0.3260269122641198 InChI=1S/C21H40N6O4/c1-4-7-11-16(26-18(29)6-3)20(31)27-17(12-8-5-2)19(30)25-15(14-28)10-9-13-24-21(22)23/h14-17H,4-13H2,1-3H3,(H,25,30)(H,26,29)(H,27,31)(H4,22,23,24) 653.0;696.0;853.0;796.0;753.0;865.0;1118.0 2 71.0845:[C]([C])[C][C][C];165.0902:[C]([C])[C][C][C](C(=[N])[O])N=[C][C][C];209.1172:[C]([C])[C][C][C](C(=N[C]([C][C][C])[C]=O)[O])[N];227.1271:[C]([C])[C][C][C](C(=N[C]([C][C])[C]=O)[O])N=[C][O];253.1408:[C]([C])[C][C][C](C(=[N])[O])N=C([C]([C])N=C([C][C])[O])[O];271.1552:[C]([C][C][N]C(=[N])[N])[C]([C]=O)N=C([C]([C][C])N=[C][O])[O];295.1903:[C]([C])[C][C][C]C(=N[C]([C][C][C][C])C(=N[C]([C][C])[C]=O)[O])[O] 440.3111037600001 CNP0157416 C21H40N6O4 71.0845:[C5H10]+H+;165.0902:[C9H15N2O-2H]+;209.1172:[C11H19N2O2-2H]+;227.1271:[C11H18N2O3]+H+;253.1408:[C12H21N3O3-2H]+;271.1552:[C11H19N5O3+H]+H+;295.1903:[C16H28N2O3-H]+ UHFFFAOYSA IUPWNLFIRQEDJV 124.7720241100382 71.0845_136.2;165.0902_658.4;209.1172_408.7;227.1271_149.9;253.1408_152.1;271.1552_102.2;295.1903_90.8 7 29 1210 1210_CNP0157416 0.020637140558156814 0.2768364084840433 InChI=1S/C21H40N6O4/c1-6-18(29)26-16(10-13(2)3)20(31)27-17(11-14(4)5)19(30)25-15(12-28)8-7-9-24-21(22)23/h12-17H,6-11H2,1-5H3,(H,25,30)(H,26,29)(H,27,31)(H4,22,23,24) 653.0;696.0;853.0;753.0;865.0;1118.0 2 71.0845:[C]([C])([C])[C][C];165.0902:[C]([C])[C]=N[C]([C][C]([C])[C])C(=[N])[O];209.1172:[C]([C][C])[C]([C]=O)N=C([C]([C][C]([C])[C])[N])[O];227.1271:[C]([C])[C]([C]=O)N=C([C]([C][C]([C])[C])N=[C][O])[O];253.1408:[C]([C])C(=N[C]([C])C(=N[C]([C][C]([C])[C])C(=[N])[O])[O])[O];295.1903:[C]([C])[C]([C]=O)N=C([C]([C][C]([C])[C])N=C([C][C][C]([C])[C])[O])[O] 440.3111037600001 CNP0329880 C21H40N6O4 71.0845:[C5H10]+H+;165.0902:[C9H15N2O-2H]+;209.1172:[C11H19N2O2-2H]+;227.1271:[C11H18N2O3]+H+;253.1408:[C12H21N3O3-2H]+;295.1903:[C16H28N2O3-H]+ UHFFFAOYSA BFUKWVVFVGUARP 105.9465882556494 71.0845_136.2;165.0902_658.4;209.1172_408.7;227.1271_149.9;253.1408_152.1;295.1903_90.8 6 29 1210 1210_CNP0329880 0.019692809358007234 0.2181626529278978 InChI=1S/C32H40O/c1-30(22-33)17-9-18-31(2)27(30)16-19-32-20-25(14-15-28(31)32)26(21-32)29(23-10-5-3-6-11-23)24-12-7-4-8-13-24/h3-8,10-13,25,27-28,33H,9,14-22H2,1-2H3 1144.0;796.0;796.0;1060.0;1492.0;1144.0;1592.0;1156.0 2 71.0845:[C]([C][C])[C][C];91.0539:[c]1[c][c][c]c([c]1)[C];93.0695:[C]1[C][C][C][C]([C])[C]1;103.0534:[c]1[c][c][c]c([c]1)[C]=[C];135.1143:[C]1[C][C][C]([C])[C]([C])C1([C])[C];247.2045:[C]1[C][C][C][C]2[C][C][C]3C([C])([C][C][C]C3([C])[C]12)[C][O];271.1552:[c]1[c][c][c]c([c]1)C(c2[c][c][c][c][c]2)=C3[C][C]4[C][C]3[C][C][C]4;315.2086:[c]1[c][c][c]c([c]1)C(c2[c][c][c][c][c]2)=C3[C]C4([C][C][C][C]([C])[C]4)[C][C]3 440.3079159 CNP0208840 C32H40O 71.0845:[C5H9+H]+H+;91.0539:[C7H5+H]+H+;93.0695:[C7H10-H]+;103.0534:[C8H5+H]+H+;135.1143:[C10H16-H]+;247.2045:[C17H28O-H]+;271.1552:[C21H20-H]+;315.2086:[C24H24+2H]+H+ UHFFFAOYSA OHRKQDIPBSQKRZ 83.49186759459204 71.0845_136.2;91.0539_295.2;93.0695_206.6;103.0534_129.4;135.1143_120.3;247.2045_272.5;271.1552_102.2;315.2086_120.3 8 29 1210 1210_CNP0208840 0.01904762934406869 0.1414640974845933 InChI=1S/C32H40O/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32(31-33)29-27-25-23-21-19-16-14-12-10-8-6-4-2/h3-6,17-19,21,30,33H,15-16,20,22-29,31H2,1-2H3 696.0;696.0;448.0;696.0;348.0;696.0 2 71.0845:[C]([C])[C][C][C];91.0539:[C]([C])=[C]C#CC#[C];93.0695:C(#[C])[C][C]=[C][C][C];103.0534:[C]([C])=[C]C#CC#C[C];135.1143:C(#[C])[C][C]=[C][C][C][C][C][C];247.2045:C(#[C])[C][C]=[C][C][C][C][C][C][C]=C([C][C][C][C])[C][O] 440.3079159 CNP0247440 C32H40O 71.0845:[C5H10]+H+;91.0539:[C7H5+H]+H+;93.0695:[C7H8]+H+;103.0534:[C8H7]+;135.1143:[C10H14]+H+;247.2045:[C17H26O]+H+ UHFFFAOYSA 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45.0328:[C]([C])=O;57.0695:[C]([C])[C][C];71.0854:[C]([C])[C][C][C];72.0892:[C]([C])[C][C][C];85.1011:[C]([C])[C][C][C][C];89.0598:C([C])(=O)O[C][C];95.0852:[C]([C])[C][C][C][C][C];103.0543:[C]([C])[C](C(=[N])[O])[O];127.1492:[C]([C])[C][C][C][C][C][C][C];227.1271:[C]([C])[C][C][C]([C]=[C][C]([C][C]OC([C])=O)[O])[O];228.1317:[C]([C])[C][C][C]([C]=[C][C]([C][C]OC([C])=O)[O])[O];269.2067:[C]([C])[C][C][C][C][C][C][C][C][C](C(=N[C]([C])[C][O])[O])[O];271.1541:[C]([C])[C][C][C]([C]=[C][C]([C]([C]OC([C])=O)N=[C][O])[O])[O];315.1808:[C]([C])[C][C][C][C]([C]=[C][C]([C]([C]OC([C])=O)N=C([C][O])[O])[O])[O];316.1842:[C]([C])[C][C][C][C]([C]=[C][C]([C]([C]OC([C])=O)N=C([C][O])[O])[O])[O];317.1864:[C]([C])[C][C][C][C]([C]=[C][C]([C]([C]OC([C])=O)N=C([C][O])[O])[O])[O];441.3205:[C]([C])[C][C][C][C]([C]=[C][C]([C]([C]OC([C])=O)N=C([C]([C][C][C][C][C][C][C][C][C])[O])[O])[O])[O];442.3235:[C]([C])[C][C][C][C]([C]=[C][C]([C]([C]OC([C])=O)N=C([C]([C][C][C][C][C][C][C][C][C])[O])[O])[O])[O];443.3268:[C]([C])[C][C][C][C]([C]=[C][C]([C]([C]OC([C])=O)N=C([C]([C][C][C][C][C][C][C][C][C])[O])[O])[O])[O] 457.340338224 CNP0240609 C25H47NO6 45.0328:[C2H3O+H]+H+;57.0695:[C4H9]+;71.0854:[C5H11]+;72.0892:[C5H11]+H+;85.1011:[C6H13]+;89.0598:[C4H6O2+2H]+H+;95.0852:[C7H12-H]+;103.0543:[C4H7NO2+H]+H+;127.1492:[C9H19]+;227.1271:[C12H20O4-H]+;228.1317:[C12H20O4]+;269.2067:[C15H29NO3-2H]+;271.1541:[C13H21NO5]+;315.1808:[C15H26NO6-H]+;316.1842:[C15H26NO6]+;317.1864:[C15H26NO6]+H+;441.3205:[C24H44NO6-H]+;442.3235:[C24H44NO6]+;443.3268:[C24H44NO6]+H+ UHFFFAOYSA XRODLBXBYOICFZ 426.1508254648927 45.0328_12.5;57.0695_14.7;71.0854_44.4;72.0892_11.9;85.1011_50.0;89.0598_158.2;95.0852_20.0;103.0543_23.9;127.1492_18.9;227.1271_30.5;228.1317_11.7;269.2067_13.6;271.1541_30.5;315.1808_999.0;316.1842_147.1;317.1864_26.9;441.3205_360.8;442.3235_105.5;443.3268_30.5 19 45 1212 1212_CNP0240609 1.0 0.4849773967992479 InChI=1S/C28H45N2O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-27(31)29-21-18-22-30-23-20-26(28(32)33)25(2)24-30/h7-8,10-11,20,23-24H,3-6,9,12-19,21-22H2,1-2H3,(H,29,31)(H,32,33) 1061.0;348.0;348.0;348.0;1158.0;612.0;796.0;696.0;696.0;1773.0;765.0;896.0;853.0;1409.0;808.0;961.0;1044.0;348.0;696.0;696.0;1191.0;808.0;1101.0;853.0;448.0;958.0;1160.0;448.0;348.0 2 45.0328:[C]([C])[O];57.0695:[C]([C])[C][C];71.0854:[C]([C])[C][C][C];72.0892:[C]([C])[C][C][C];77.0394:[C]=[C][C]C([C])=[C];85.1011:[C]([C])[C][C][C][C];93.0704:[C]([C])[C]=[C][C][C]=[C];95.0852:[C]([C])[C]=[C][C][C]=[C];107.07:[C]1=[C][C]C([C])=[C]N1[C];121.0653:[C]([C][C]N([C])[C]=[C][C])[N];122.0682:[C]1=[C][C](C([C])=[C][N]1)[C]=O;127.1492:[C]([C])=[C][C][C][C][C][C][C];133.0854:[C][C][C]N1[C]=[C][C]C([C])=[C]1;135.0818:[C]([C][C]N([C]=[C])[C]=[C][C])[N];147.0793:[C]([C])N1[C]=[C][C](C([C])=[C]1)[C]=O;149.0958:[C]([C][C]N1[C]=[C][C]C([C])=[C]1)[N];165.0914:[C]([C][C]N([C]=[C])[C]=[C][C])N=[C][O];166.0956:[C]([C])N1[C]=[C][C](C([C])=[C]1)C([O])=O;177.114:[C]([C][C]N1[C]=[C][C]C([C])=[C]1)N=[C][O];178.1154:[C]([C][C]N1[C]=[C][C]C([C])=[C]1)N=[C][O];209.1171:[C]([C][C]N1[C]=[C][C](C([C])=[C]1)[C][O])N=[C][O];221.136:[C]([C][C]N1[C]=[C][C](C([C])=[C]1)C([O])=O)N=[C][C];227.1271:[C]([C])[C]C(=N[C][C][C][N][C]=[C][C]C([O])=O)[O];247.206:[C]([C])[C][C]=[C][C][C]=[C][C][C][C][C][C][C][C]C(=[N])[O];253.1438:[C]([C])C(=N[C][C][C]N1[C]=[C][C](C([C])=[C]1)C([O])=O)[O];291.2318:[C]([C])[C]=[C][C][C]=[C][C][C][C][C][C][C][C]C(=N[C][C][C][N])[O];317.1864:[C]([C])[C][C][C][C][C][C]C(=N[C][C][C]N1[C]=[C][C]([C]=[C]1)C([O])=O)[O];442.3235:[C]([C])[C][C][C]=[C][C][C]=[C][C][C][C][C][C][C][C]C(=N[C][C][C]N1[C]=[C][C](C([C])=[C]1)C([O])=O)[O];443.3268:[C]([C])[C][C][C]=[C][C][C]=[C][C][C][C][C][C][C][C]C(=N[C][C][C]N1[C]=[C][C](C([C])=[C]1)C([O])=O)[O] 457.3430183 CNP0025872 C28H45N2O3 45.0328:[C2H3O+H]+H+;57.0695:[C4H9]+;71.0854:[C5H11]+;72.0892:[C5H11]+H+;77.0394:[C6H7-2H]+;85.1011:[C6H12]+H+;93.0704:[C7H10-H]+;95.0852:[C7H10]+H+;107.07:[C7H8N]+H+;121.0653:[C7H11N2-2H]+;122.0682:[C7H6NO+H]+H+;127.1492:[C9H16+2H]+H+;133.0854:[C9H13N-2H]+;135.0818:[C8H12N2-H]+;147.0793:[C9H10NO-H]+;149.0958:[C9H13N2]+;165.0914:[C9H13N2O]+;166.0956:[C9H12NO2]+;177.114:[C10H13N2O]+;178.1154:[C10H13N2O]+H+;209.1171:[C11H15N2O2+H]+H+;221.136:[C12H15N2O2+H]+H+;227.1271:[C11H17N2O3+H]+H+;247.206:[C16H27NO-2H]+;253.1438:[C13H19N2O3+H]+H+;291.2318:[C18H31N2O]+;317.1864:[C18H27N2O3-2H]+;442.3235:[C27H43N2O3-H]+;443.3268:[C27H43N2O3]+ UHFFFAOYSA ZQPSQPKSOXUZLZ 206.6735179778143 45.0328_12.5;57.0695_14.7;71.0854_44.4;72.0892_11.9;77.0394_15.5;85.1011_50.0;93.0704_38.9;95.0852_20.0;107.07_13.6;121.0653_360.8;122.0682_26.1;127.1492_18.9;133.0854_266.4;135.0818_13.0;147.0793_27.8;149.0958_13.0;165.0914_119.3;166.0956_18.3;177.114_61.1;178.1154_23.6;209.1171_113.8;221.136_24.4;227.1271_30.5;247.206_47.2;253.1438_16.7;291.2318_133.2;317.1864_26.9;442.3235_105.5;443.3268_30.5 29 45 1212 1212_CNP0025872 0.026427572949984733 1.0 InChI=1S/C34H47NO2/c1-32(26-9-3-2-4-10-26)29-14-17-34(37-32)27-19-23(21-33(22-27)15-5-6-16-33)18-25-12-13-28(36)20-24(25)8-7-11-30(34)31(29)35/h12-13,20,23,26-27,29-31,36H,2-6,8-10,14-19,21-22,35H2,1H3 1156.0;696.0;696.0;448.0;1256.0;1256.0;1256.0;696.0;1392.0;1492.0;796.0;696.0;1492.0;796.0;1492.0;1392.0;1504.0;1492.0;796.0;1044.0;1044.0;1144.0;1392.0;796.0;1392.0;1244.0;1504.0;2132.0;2032.0;1244.0;1144.0;305.0;348.0;348.0 2 45.0337:[C]([C])[O];57.07:[C][C][C][C];71.0854:[C]([C][C][C])[C];85.1008:[C]1[C][C][C][C][C]1;91.0544:[c]1[c][c]c([C])[c][c]1;93.0701:[C]1[C][C][C][C]([C]1)[C];105.0709:[c]1[c]c([C])c([C])[c][c]1;107.0498:[c]1[c][c]c([C])[c]c1[O];107.0697:C(#[C])[C][C]([C][C][C])[N];107.0853:[C]1[C][C][C]C([C])([C])[C]1;119.0487:[c]1[c]c([C])c([C])[c]c1[O];121.0648:[c]1[c]c([C])c([C])[c]c1[O];121.1014:[C]([C])C1([C])[C][C][C][C][C]1;122.0681:[c]1[c]c([C])c([C])[c]c1[O];135.0804:[c]1[c]c([C][C])c([C])[c]c1[O];147.08:[c]1[c]c([C][C][C])c([C])[c]c1[O];147.115:[C]1[C][C]C2([C]1)[C][C][C][C]([C]2)[C];149.0958:[c]1[c]c([C][C][C])c([C])[c]c1[O];149.1332:[C]1[C][C]C2([C]1)[C][C]([C])[C][C][C]2;163.111:C(#[C])[C]1[C]([C]2[C][C][C]1O[C]2[C])[N];177.112:[C]C#C[C]1[C]([C]2[C][C][C]1O[C]2[C])[N];178.116:[C]C#C[C]1[C]([C]2[C][C][C]1O[C]2[C])[N];227.1277:[C](C#C[C][C]([C][C][C])[N])c1[c]c([c][c]c1[C])[O];247.2065:[C]1[C][C][C][C]([C]1)C2([C])[C]3[C][C][C]([C](C#[C])[C]3[N])O2;248.209:[C]([C])[C][C]([C][C])C1([C])[C]2[C][C]C([C][C])([C][C]2[N])O1;271.1543:[C](C#C[C]1[C]([C]2[C][C][C]1O[C]2[C])[N])c3[c]c([c][c][c]3)[O];297.1694:[C]1C#C[C]2[C]([C][C][C]C2([C][C][C][C]c3[c][c]c([c]c13)[O])[O])[N];331.2193:[C]1[C][C]C2([C]1)[C][C]3[C]c([c])c([C]C#C[C]4[C]([C][C][C][C]4[C]([C]3)[C]2)[N])[c];335.2574:[C]1[C][C]C2([C]1)[C][C]3[C]c([c])c([C]C#C[C]4[C]([C][C][C][C]4[C]([C]3)[C]2)[N])[c];360.2089:[C]1C#C[C]2[C]([C]3[C][C]C2([C]4[C][C]([C]c5[c][c]c([c]c15)[O])[C][C][C]4)O[C]3[C])[N];361.2117:[C]1C#C[C]2[C]([C]3[C][C]C2([C]4[C][C]([C]c5[c][c]c([c]c15)[O])[C][C][C]4)O[C]3[C])[N];485.3474:[C]1[C][C][C][C]([C]1)C2([C])[C]3[C][C]C4([C]5[C][C]([C]c6[c][c]c([c]c6[C]C#C[C]4[C]3)[O])[C]C7([C][C][C][C]7)[C]5)O2;486.3501:[C]1[C][C][C][C]([C]1)[C]2[C]3[C][C]C4([C]5[C][C]([C]c6[c][c]c([c]c6[C]C#C[C]4[C]3[N])[O])[C]C7([C][C][C][C]7)[C]5)O2;487.352:[C]1[C][C][C][C]([C]1)[C]2[C]3[C][C]C4([C]5[C][C]([C]c6[c][c]c([c]c6[C]C#C[C]4[C]3[N])[O])[C]C7([C][C][C][C]7)[C]5)O2 501.360679744 CNP0201135 C34H47NO2 45.0337:[C2H3O+H]+H+;57.07:[C4H8]+H+;71.0854:[C5H10]+H+;85.1008:[C6H11+H]+H+;91.0544:[C7H4+2H]+H+;93.0701:[C7H11-2H]+;105.0709:[C8H6+2H]+H+;107.0498:[C7H6O]+H+;107.0697:[C7H9N]+;107.0853:[C8H12-H]+;119.0487:[C8H8O-H]+;121.0648:[C8H8O]+H+;121.1014:[C9H14-H]+;122.0681:[C8H8O+H]+H+;135.0804:[C9H9O+H]+H+;147.08:[C10H11O]+;147.115:[C11H16-H]+;149.0958:[C10H11O+H]+H+;149.1332:[C11H18-H]+;163.111:[C10H12NO]+H+;177.112:[C11H14NO]+H+;178.116:[C11H14NO+H]+H+;227.1277:[C15H17NO]+;247.2065:[C16H23NO+H]+H+;248.209:[C16H26NO]+;271.1543:[C17H18NO2+2H]+H+;297.1694:[C19H21NO2+H]+H+;331.2193:[C24H31N-2H]+;335.2574:[C24H31N+H]+H+;360.2089:[C24H28NO2-2H]+;361.2117:[C24H28NO2-H]+;485.3474:[C34H44O2]+H+;486.3501:[C33H44NO2]+;487.352:[C33H44NO2]+H+ UHFFFAOYSA ZEVICWRBRNCZED 571.1622868807106 45.0337_47.0;57.07_21.2;71.0854_79.3;85.1008_105.8;91.0544_67.6;93.0701_44.1;105.0709_18.5;107.0498_44.1;107.0697_32.3;107.0853_23.8;119.0487_19.1;121.0648_352.6;121.1014_14.1;122.0681_29.4;135.0804_32.3;147.08_114.6;147.115_11.8;149.0958_64.6;149.1332_22.6;163.111_20.3;177.112_232.1;178.116_25.0;227.1277_16.7;247.2065_141.0;248.209_32.3;271.1543_64.6;297.1694_13.8;331.2193_12.6;335.2574_108.7;360.2089_164.5;361.2117_17.6;485.3474_999.0;486.3501_323.2;487.352_61.7 34 63 1214 1214_CNP0201135 1.0 0.6918280433409936 InChI=1S/C34H47NO2/c1-21-13-28-32(4)29-25(8-11-34(32)30(21)31(34,2)3)5-6-26(20-37)27(29)17-33(28)10-7-22(16-33)14-24(19-36)15-23-9-12-35-18-23/h8-9,11-13,18,22,24-27,29-30,35-37H,1,5-7,10,14-17,19-20H2,2-4H3 696.0;1144.0;1144.0;1244.0;1492.0;1774.0;696.0;1392.0;1392.0;1774.0;1392.0;1674.0;1244.0;1392.0;1044.0;1044.0;2022.0;1044.0;2022.0;1492.0;1392.0;796.0;1492.0;1392.0;1492.0;1392.0;1326.0;348.0;348.0 2 45.0337:[C][C][O];57.07:[C][C][C][C];71.0854:[C][C][C]([C])[C];93.0701:[C]1[C][C]([C])[C][C]1[C];105.0709:[C](=[C][C])[C]1[C]C1([C])[C];107.0498:[c][c]c([C][C][C][O])[c];107.0697:[c]1[c]c([C][C][C])[c]n1;107.0853:[C](=[C][C])[C]1[C]C1([C])[C];119.0859:[C](=[C])[C]1[C]([C]=[C])C1([C])[C];121.0648:[c][c]c([C][C]([C])[C][O])[c];121.1014:[C](=[C][C][C])[C]1[C]C1([C])[C];122.0681:[c][c]c([C][C]([C])[C][O])[c];131.0695:[c]1[c]c([C][C][C][C][C])[c]n1;132.0945:[C](=[C][C])[C]1[C]([C]=[C])C1([C])[C];133.0859:[c]1[c]c([C][C][C][C][C])[c]n1;134.0886:[c]1[c]c([C][C][C][C][C])[c]n1;135.0804:[c][c]c([C][C]([C][C])[C][O])[c];147.115:[c]1[c]c([C][C][C][C]([C])[C])[c]n1;149.0958:[c][c]c([C][C]([C][C][C])[C][O])[c];163.111:[C]1[C][C]([C]=[C])[C]([C][C]1[C][O])[C][C];177.112:[c]1[c]c([C][C]([C][C][C][C])[C][O])[c]n1;178.116:[c]1[c]c([C][C]([C][C]([C])[C])[C][O])[c]n1;247.2065:[C]1=[C][C]([C])[C]([C]([C])[C]([C])[C][O])[C]([C])C12[C]C2([C])[C];291.2324:[c]1[c]c([C][C]([C][C]([C])[C][C]([C])[C][C][C]([C])[C][O])[C][O])[c]n1;292.2352:[c]1[c]c([C][C]([C][C]([C])[C][C]([C])[C][C][C]([C])[C][O])[C][O])[c]n1;317.247:[C]([C])[C]([C][O])[C]([C][C]1[C][C][C]([C][C]([C]c2[c][c]n[c]2)[C][O])[C]1)[C];485.3474:[C]1[C][C]2[C]=[C]C34[C](C(=[C])[C]=C5C3([C])[C]2[C]([C]C65[C][C][C]([C][C]([C]c([c][c])[c])[C][O])[C]6)[C]1[C][O])C4([C])[C];486.3501:[C]1[C][C]2[C]=[C]C34[C](C(=[C])[C]=C5C3([C])[C]2[C]([C]C65[C][C][C]([C][C]([C]c7[c][c]n[c]7)[C][O])[C]6)[C]1[C][O])[C]4[C];487.352:[C]1[C][C]2[C]=[C]C34[C](C(=[C])[C]=C5C3([C])[C]2[C]([C]C65[C][C][C]([C][C]([C]c7[c][c]n[c]7)[C][O])[C]6)[C]1[C][O])[C]4[C] 501.360679744 CNP0096289 C34H47NO2 45.0337:[C2H4O]+H+;57.07:[C4H7+H]+H+;71.0854:[C5H9+H]+H+;93.0701:[C7H11-2H]+;105.0709:[C8H10-H]+;107.0498:[C7H9O-2H]+;107.0697:[C7H8N]+H+;107.0853:[C8H10]+H+;119.0859:[C9H11]+;121.0648:[C8H11O-2H]+;121.1014:[C9H12]+H+;122.0681:[C8H11O-H]+;131.0695:[C9H11N-2H]+;132.0945:[C10H12]+;133.0859:[C9H11N]+;134.0886:[C9H11N]+H+;135.0804:[C9H12O-H]+;147.115:[C10H13N]+;149.0958:[C10H14O-H]+;163.111:[C11H16O-H]+;177.112:[C11H15NO]+;178.116:[C11H17NO-H]+;247.2065:[C17H25O+H]+H+;291.2324:[C18H28NO2]+H+;292.2352:[C18H28NO2+H]+H+;317.247:[C20H31NO2]+;485.3474:[C34H46O2-H]+;486.3501:[C33H44NO2]+;487.352:[C33H44NO2]+H+ UHFFFAOYSA GBTAMVUMVNLQQM 395.1460873628493 45.0337_47.0;57.07_21.2;71.0854_79.3;93.0701_44.1;105.0709_18.5;107.0498_44.1;107.0697_32.3;107.0853_23.8;119.0859_26.2;121.0648_352.6;121.1014_14.1;122.0681_29.4;131.0695_22.0;132.0945_20.0;133.0859_470.1;134.0886_27.3;135.0804_32.3;147.115_11.8;149.0958_64.6;163.111_20.3;177.112_232.1;178.116_25.0;247.2065_141.0;291.2324_223.3;292.2352_50.0;317.247_14.1;485.3474_999.0;486.3501_323.2;487.352_61.7 29 63 1214 1214_CNP0096289 0.04882249786781106 1.0 InChI=1S/C27H48O7/c1-15(2)6-5-7-16(3)18-8-9-19(26(18,4)10-11-28)17-12-20(30)22-24(33)23(32)21(31)13-27(22,14-29)25(17)34/h15-24,28-33H,5-14H2,1-4H3 348.0;348.0;348.0;1256.0;1244.0;1244.0;1144.0;1244.0;1244.0;1144.0;1244.0;1144.0;1144.0;1144.0;1044.0;696.0;796.0 2 45.033:[C]([C])[O];71.0858:[C]([C])[C]([C])[C];85.1007:[C]([C][C])[C]([C])[C];89.0602:[C]([C])[C]([C][O])[O];95.0854:[C]([C])[C]([C])[C][C][C];165.0919:[C]1[C][C]C([C])([C][C][O])[C]1[C][C]=O;166.0919:[C]1[C][C]C([C])([C][C][O])[C]1[C][C]=O;209.1168:[C]1[C][C]C([C])([C][C][O])[C]1[C]([C][C][O])[C]=O;247.205:[C]([C][C][C]([C])[C]1[C][C][C]([C][C]=O)C1([C])[C])[C]([C])[C];248.2115:[C]([C][C][C]([C])[C]1[C][C][C]([C][C]=O)C1([C])[C])[C]([C])[C];291.2335:[C]([C][C][C]([C])[C]1[C][C][C]([C]([C][C][O])[C]=O)C1([C])[C])[C]([C])[C];292.2373:[C]([C][C][C]([C])[C]1[C][C][C]([C]([C][C][O])[C]=O)C1([C])[C])[C]([C])[C];311.2534:[C]([C][C][C]([C])[C]1[C][C][C]([C]([C][C][O])[C]=O)C1([C])[C][C][O])[C][C];315.1778:[C]([C])[C]([C]1[C][C]([C]2[C]([C]([C]([C]C2([C][O])C1=O)[O])[O])[O])[O])[C][C];335.2598:[C]([C][C][C]([C])[C]1[C][C][C]([C]2[C][C]([C][C]([C][O])C2=O)[O])[C]1[C])[C]([C])[C];359.2068:[C]([C])[C]([C]1[C][C]([C]2[C]([C]([C]([C]C2([C][O])C1=O)[O])[O])[O])[O])[C]([C])[C][C][O];360.2091:[C]([C])[C]([C]1[C][C]([C]2[C]([C]([C]([C]C2([C][O])C1=O)[O])[O])[O])[O])[C]([C])[C][C][O] 484.340003876 CNP0159615 C27H48O7 45.033:[C2H5O]+;71.0858:[C5H11]+;85.1007:[C6H13]+;89.0602:[C4H6O2+2H]+H+;95.0854:[C7H13-2H]+;165.0919:[C10H15O2-2H]+;166.0919:[C10H15O2-H]+;209.1168:[C12H19O3-2H]+;247.205:[C17H29O-2H]+;248.2115:[C17H29O-H]+;291.2335:[C19H33O2-2H]+;292.2373:[C19H33O2-H]+;311.2534:[C19H33O3+H]+H+;315.1778:[C16H25O6+H]+H+;335.2598:[C21H35O3]+;359.2068:[C18H30O7]+H+;360.2091:[C18H30O7+H]+H+ UHFFFAOYSA SZISKKHIWHABQC 301.03503705300443 45.033_85.9;71.0858_192.8;85.1007_159.5;89.0602_490.7;95.0854_96.4;165.0919_420.6;166.0919_96.4;209.1168_297.9;247.205_227.8;248.2115_80.6;291.2335_333.0;292.2373_120.9;311.2534_87.6;315.1778_80.6;335.2598_78.9;359.2068_946.4;360.2091_117.4 17 32 1216 1216_CNP0159615 1.0 0.8339700271560279 InChI=1S/C28H44N4O3/c1-4-30(5-2)21-31(28(35)23-16-18-24(19-17-23)29-22(3)33)20-27(34)32(25-12-8-6-9-13-25)26-14-10-7-11-15-26/h16-19,25-26H,4-15,20-21H2,1-3H3,(H,29,33) 613.0;696.0;405.0;1784.0;1629.0;1729.0;1529.0;810.0;710.0;1244.0;696.0;1001.0;1001.0 2 45.033:[C]([C])[O];71.0858:[C]([C][C][C])[C];85.1007:[C]1[C][C][C][C][C]1;107.0702:[c]([c])c([c][c])N=[C][C];165.0919:[C]([C])N([C][C])[C][N]C(c([c])[c])=O;177.1132:[C]([C])N([C][C])[C][N]C(c([c])[c][c])=O;209.1168:[C]([C])N([C][C])[C]N([C][C]=O)C(c([c])[c])=O;291.2335:[C]([C])[N][C][N][C]C(N([C]1[C][C][C][C][C]1)[C]2[C][C][C][C][C]2)=O;292.2373:[C]([C])[N][C][N][C]C(N([C]1[C][C][C][C][C]1)[C]2[C][C][C][C][C]2)=O;311.2534:[C]([C])N([C][C])[C]N([C]C(N([C][C][C])[C]1[C][C][C][C][C]1)=O)[C]=O;335.2598:[C]([C])N([C])[C]N([C]C(N([C]1[C][C][C][C][C]1)[C]2[C][C][C][C][C]2)=O)[C]=O;359.2068:[C]([C])N([C][C])[C]N([C]C([N][C][C][C])=O)C(c1[c][c]c([c][c]1)N=C([C])[O])=O;360.2091:[C]([C])N([C][C])[C]N([C]C([N][C][C][C])=O)C(c1[c][c]c([c][c]1)N=C([C])[O])=O 484.341341268 CNP0198811 C28H44N4O3 45.033:[C2H4O]+H+;71.0858:[C5H10]+H+;85.1007:[C6H11+H]+H+;107.0702:[C7H6N+2H]+H+;165.0919:[C9H14N2O-H]+;177.1132:[C10H15N2O-2H]+;209.1168:[C11H16N2O2]+H+;291.2335:[C17H31N3O-2H]+;292.2373:[C17H31N3O-H]+;311.2534:[C17H30N3O2+2H]+H+;335.2598:[C19H33N3O2]+;359.2068:[C19H27N4O3]+;360.2091:[C19H27N4O3]+H+ UHFFFAOYSA QWVGILWFHLYTAQ 251.05419802600997 45.033_85.9;71.0858_192.8;85.1007_159.5;107.0702_227.8;165.0919_420.6;177.1132_333.0;209.1168_297.9;291.2335_333.0;292.2373_120.9;311.2534_87.6;335.2598_78.9;359.2068_946.4;360.2091_117.4 13 32 1216 1216_CNP0198811 0.025730766702224624 0.6912330323618501 InChI=1S/C34H44O2/c1-23(2)10-9-11-24(3)29-16-17-30-28-15-14-26-22-27(36-32(35)25-12-7-6-8-13-25)18-20-33(26,4)31(28)19-21-34(29,30)5/h6-15,24,27,29-31H,16-22H2,1-5H3 1156.0;1144.0;1508.0;1203.0;796.0;696.0;1244.0;1044.0;1492.0;1244.0;1256.0;1156.0;1308.0;1408.0;1639.0;796.0;796.0;696.0 2 45.033:[C]([C])[O];71.0858:[C][C][C][C][C];85.1007:[C][C][C][C]([C])[C];91.0544:[c]1[c][c][c]c([c]1)[C];93.0703:[C]([C]=[C][C][C])=[C][C];95.0854:[C]([C]=[C][C][C])=[C][C];105.0706:[C]([C]=[C][C]([C])[C])=[C][C];107.0847:[C]([C]=[C][C]([C])[C])=[C][C];117.0705:[C]=1[C]=C([C])C([C])([C])[C][C]1;119.0863:[C]([C]=[C][C]([C])[C][C])=[C][C];121.0641:[C]1[C][C]([C]C(=[C])[C]1[C])[O];163.1116:[C]=1[C]=C2[C][C]([C][C]C2([C])[C][C]1)[O];165.0919:[C][C]=C1[C][C]([C][C][C]1[C])O[C]=O;166.0919:[C][C]=C1[C][C]([C][C][C]1[C])O[C]=O;253.146:[c]1[c][c][c]c([c]1)[C]O[C]2[C][C]C3([C])C(=[C][C]=[C][C]3)[C]2;335.2598:[C]([C]=[C][C]([C])[C]1[C][C][C]2C3=[C][C]=C([C])C([C])([C])[C]3[C][C]C12[C])=C([C])[C];359.2068:[c]1[c][c][c]c([c]1)C(=O)O[C]2[C][C][C]3C(=[C][C]=C4[C]5[C][C][C]C5([C])[C][C][C]43)[C]2;360.2091:[c]1[c][c][c]c([c]1)C(=O)O[C]2[C][C][C]3C(=[C][C]=C4[C]5[C][C][C]C5([C])[C][C][C]43)[C]2 484.334130648 CNP0361912 C34H44O2 45.033:[C2H3O+H]+H+;71.0858:[C5H9+H]+H+;85.1007:[C6H10+2H]+H+;91.0544:[C7H5+H]+H+;93.0703:[C7H10-H]+;95.0854:[C7H10]+H+;105.0706:[C8H11-2H]+;107.0847:[C8H11]+;117.0705:[C9H10-H]+;119.0863:[C9H13-2H]+;121.0641:[C8H11O-2H]+;163.1116:[C11H13O+H]+H+;165.0919:[C10H12O2]+H+;166.0919:[C10H12O2+H]+H+;253.146:[C18H18O+2H]+H+;335.2598:[C25H36-H]+;359.2068:[C25H28O2-H]+;360.2091:[C25H28O2]+ UHFFFAOYSA VQWJECJWCAUFGP 208.08536150931013 45.033_85.9;71.0858_192.8;85.1007_159.5;91.0544_108.7;93.0703_126.2;95.0854_96.4;105.0706_117.4;107.0847_70.1;117.0705_73.6;119.0863_115.7;121.0641_508.3;163.1116_122.7;165.0919_420.6;166.0919_96.4;253.146_87.6;335.2598_78.9;359.2068_946.4;360.2091_117.4 18 32 1216 1216_CNP0361912 0.02412229494579125 0.556247562854677 InChI=1S/C33H44N2O/c1-19-14-26-20(2)8-12-29-32(28(26)15-19)33(29,31(34)18-36)22-9-10-24-21(16-22)17-27-25(24)11-13-30(27)35-23-6-4-3-5-7-23/h3-7,9-10,18-19,21-22,24-32,35H,2,8,11-17,34H2,1H3 1592.0;1244.0;1044.0;1144.0;1201.0;796.0;796.0;1244.0;1044.0;696.0;1392.0;1044.0;1592.0;796.0;1508.0;1101.0;1539.0;653.0;1756.0 2 71.0858:[C]([C])[C][C][C];91.0544:[C]1[C][C]([C]=[C])[C][C]1;93.0703:[C]1[C][C]([C]=[C])[C][C]1;95.0854:[C]1[C][C]([C]=[C])[C][C]1;105.0706:[C]1[C][C]2[C][C][C][C]2[C]1;107.0702:[c]1[c][c][c]c([c]1)[N][C];107.0847:[C]1([C])[C][C]([C]=[C])[C][C]1;117.0705:[C]1=[C][C][C][C]2[C][C][C][C]12;119.0863:[C]1=[C][C][C][C]2[C][C][C][C]12;133.0859:[c]1[c][c][c]c([c]1)[N][C][C][C];163.1116:[C]([C][C]=[C])[C]1[C]C1([C])[C]([C]=O)[N];177.1132:[C]1[C]C(=[C])[C][C][C]2[C]1[C]2[C]([C]=O)[N];209.1168:[c]1[c][c][c]c([c]1)[N][C][C]2[C][C]([C])[C]([C]=[C])[C]2;247.205:[C]1[C]C(=[C])[C]2[C][C]([C])[C][C]2[C]3[C]1C3([C])[C]([C]=O)[N];248.2115:[C]1[C][C][C]2[C][C]([C])[C][C]2[C]3[C]1C3([C][C])[C]([C]=O)[N];253.146:[C]=[C][C]C1([C]2[C][C]C(=[C])[C]3[C][C]([C])[C][C]3[C]21)[C][C]=O;311.2534:[C]1=[C][C]([C][C]([C])[C]1)C2([C]3[C][C]C(=[C])[C]4[C][C]([C])[C][C]4[C]32)[C]([C])[N];335.2598:[C]1=[C][C]([C][C]2[C][C]3[C]([C][C][C]3)[C]12)[C]4[C]5[C][C]C(=[C])[C]6[C][C]([C])[C][C]6[C]54;360.2091:[c]([c])[c]c([c][c])[N][C]1[C][C][C]2[C]3[C]=[C][C]([C][C]3[C][C]21)C4([C][C]4[C])[C]([C]=O)[N] 484.345364028 CNP0097220 C33H44N2O 71.0858:[C5H8+2H]+H+;91.0544:[C7H9-2H]+;93.0703:[C7H9]+;95.0854:[C7H9+H]+H+;105.0706:[C8H11-2H]+;107.0702:[C7H7N+H]+H+;107.0847:[C8H12-H]+;117.0705:[C9H11-2H]+;119.0863:[C9H11]+;133.0859:[C9H11N]+;163.1116:[C10H13NO]+;177.1132:[C11H14NO]+H+;209.1168:[C15H17N-2H]+;247.205:[C16H23NO+H]+H+;248.2115:[C16H23NO+2H]+H+;253.146:[C18H22O-H]+;311.2534:[C22H31N+H]+H+;335.2598:[C25H34]+H+;360.2091:[C24H29N2O-H]+ UHFFFAOYSA CNKLVGKFSPBVRP 167.45000569460112 71.0858_192.8;91.0544_108.7;93.0703_126.2;95.0854_96.4;105.0706_117.4;107.0702_227.8;107.0847_70.1;117.0705_73.6;119.0863_115.7;133.0859_999.0;163.1116_122.7;177.1132_333.0;209.1168_297.9;247.205_227.8;248.2115_80.6;253.146_87.6;311.2534_87.6;335.2598_78.9;360.2091_117.4 19 32 1216 1216_CNP0097220 0.021719226643024364 0.3462214346725819 InChI=1S/C27H48O7/c1-14(13-28)6-5-7-15(2)19-22(31)23(32)20-18-17(9-10-25(19,20)3)26(4)11-8-16(29)12-27(26,34)24(33)21(18)30/h14-24,28-34H,5-13H2,1-4H3 696.0;696.0;808.0;1492.0;1492.0;1492.0;1244.0;1144.0;1592.0;1156.0;1244.0;1392.0;1392.0 2 45.033:[C]([C])[O];71.0858:[C][C][C][C][C];85.1007:[C]([C][C])[C]([C])[C];89.0602:[C]([C])([C][C][O])[O];95.0854:[C][C][C][C]([C])[C][C];133.0859:[C][C][C]([C][C]([C][O])[O])[O];165.0919:[C]1[C][C][C][C]2[C]([C]([C]C12[C])[O])[O];166.0919:[C]1[C][C][C][C]2[C]([C]([C]C12[C])[O])[O];177.1132:[C]([C]C([C]([C][O])[O])([C]([C])[C])[O])[O];209.1168:[C]1[C][C][C]C2([C]([C]([C][C]([C])C12[C])[O])[O])[O];253.146:[C]1[C][C][C]([C]2[C]([C]([C]([C][C])C12[C])[O])[O])[C]([C][O])[O];311.2534:[C]([C][C][C]([C])[C]1[C]([C]([C]C1([C])[C][C][C][C][C])[O])[O])[C]([C])[C][O];315.1778:[C][C][C]1[C]([C][C]([C][O])[O])[C]([C](C([C][C]([C])[O])(C1([C])[C])[O])[O])[O] 484.3400038759999 CNP0231178 C27H48O7 45.033:[C2H4O]+H+;71.0858:[C5H10]+H+;85.1007:[C6H11+H]+H+;89.0602:[C4H7O2+H]+H+;95.0854:[C7H12-H]+;133.0859:[C6H11O3+H]+H+;165.0919:[C10H15O2-2H]+;166.0919:[C10H15O2-H]+;177.1132:[C8H14O4+2H]+H+;209.1168:[C12H18O3-H]+;253.146:[C14H23O4-2H]+;311.2534:[C19H34O3]+H+;315.1778:[C16H27O6]+ UHFFFAOYSA OUIDDJQSHXRSHT 104.22478241520506 45.033_85.9;71.0858_192.8;85.1007_159.5;89.0602_490.7;95.0854_96.4;133.0859_999.0;165.0919_420.6;166.0919_96.4;177.1132_333.0;209.1168_297.9;253.146_87.6;311.2534_87.6;315.1778_80.6 13 32 1216 1216_CNP0231178 0.018639976447158733 0.3427343581778498 InChI=1S/C27H48O7/c1-15(6-5-9-24(2,33)14-28)20-22(31)23(32)21-17-12-19(30)27(34)13-16(29)7-11-26(27,4)18(17)8-10-25(20,21)3/h15-23,28-34H,5-14H2,1-4H3 696.0;696.0;1144.0;348.0;348.0;1492.0;1492.0;1244.0;1144.0;1244.0;1492.0;1256.0;1044.0 2 45.033:[C]([C])[O];71.0858:[C]([C][C])[C][C];85.1007:[C]([C][C])[C]([C])[C];89.0602:C([C])([C])([C][O])[O];90.0641:C([C])([C])([C][O])[O];95.0854:[C][C][C][C]([C])[C][C];133.0859:[C]([C])([C][C]([C]([C])[O])[O])[O];165.0919:[C]1[C][C][C][C]2[C]([C]([C]C12[C])[O])[O];166.0919:[C]1[C][C][C][C]2[C]([C]([C]C12[C])[O])[O];209.1168:[C]1[C][C][C]([C][C][O])[C]2[C]([C]([C]C12[C])[O])[O];253.146:[C]1[C][C]2[C]([C][C]([C]([C]2[C])[O])[O])[C]([C]([C][O])[O])[C]1[C];311.2534:[C]([C][C]C([C])([C])[O])[C]([C])[C]1[C]([C]([C]2[C]([C])[C][C][C]C12[C])[O])[O];335.2598:[C]([C])[C]([C])[C]C1([C])[C][C][C]2[C]([C][C](C3([C][C]([C][C]C23[C])[O])[O])[O])[C]1 484.3400038759999 CNP0210486 C27H48O7 45.033:[C2H4O]+H+;71.0858:[C5H10]+H+;85.1007:[C6H11+H]+H+;89.0602:[C4H9O2]+;90.0641:[C4H9O2]+H+;95.0854:[C7H12-H]+;133.0859:[C6H11O3+H]+H+;165.0919:[C10H15O2-2H]+;166.0919:[C10H15O2-H]+;209.1168:[C12H19O3-2H]+;253.146:[C14H22O4-H]+;311.2534:[C19H32O3+2H]+H+;335.2598:[C21H35O3]+ UHFFFAOYSA XQZWAPPIEMVQLG 103.17505021340672 45.033_85.9;71.0858_192.8;85.1007_159.5;89.0602_490.7;90.0641_96.4;95.0854_96.4;133.0859_999.0;165.0919_420.6;166.0919_96.4;209.1168_297.9;253.146_87.6;311.2534_87.6;335.2598_78.9 13 32 1216 1216_CNP0210486 0.018591242079827597 0.3116045425063649 InChI=1S/C27H48O7/c1-14(6-7-20(31)24(2,3)33)15-12-17(29)23-25(15,4)11-9-19-26(5)10-8-16(28)22(32)21(26)18(30)13-27(19,23)34/h14-23,28-34H,6-13H2,1-5H3 696.0;1244.0;1144.0;1144.0;1144.0;348.0;1156.0;348.0;1492.0;1256.0;1044.0;1492.0 2 45.033:[C]([C])[O];71.0858:[C]([C])([C])[C][C];85.1007:[C][C][C]([C])[C][C];89.0602:C([C])([C])([C][O])[O];90.0641:C([C])([C])([C][O])[O];95.0854:[C]([C])[C]([C])[C][C][C];133.0859:[C]([C])([C]([C][C]([C])[O])[O])[O];165.0919:[C]1[C][C][C]([C]2[C]([C][C]C12[C])[O])[O];166.0919:[C]1[C][C][C]([C]2[C]([C][C]C12[C])[O])[O];209.1168:[C]1[C][C][C]([C]2[C]([C][C]([C]([C])C12[C])[O])[O])[O];311.2534:[C]([C][C]([C])[C]1[C][C][C]2C1([C])[C][C][C]C2([C])[O])[C](C([C])([C])[O])[O];335.2598:[C][C][C]([C])[C]1[C][C]([C]2C1([C])[C][C][C]3C([C])([C][C])[C][C]([C]C32[O])[O])[O] 484.3400038759999 CNP0105015 C27H48O7 45.033:[C2H4O]+H+;71.0858:[C5H9+H]+H+;85.1007:[C6H11+H]+H+;89.0602:[C4H9O2]+;90.0641:[C4H9O2]+H+;95.0854:[C7H12-H]+;133.0859:[C6H11O3+H]+H+;165.0919:[C10H15O2-2H]+;166.0919:[C10H15O2-H]+;209.1168:[C12H18O3-H]+;311.2534:[C19H32O3+2H]+H+;335.2598:[C21H35O3]+ UHFFFAOYSA HXDUGHMQOCBJOT 93.80388499928806 45.033_85.9;71.0858_192.8;85.1007_159.5;89.0602_490.7;90.0641_96.4;95.0854_96.4;133.0859_999.0;165.0919_420.6;166.0919_96.4;209.1168_297.9;311.2534_87.6;335.2598_78.9 12 32 1216 1216_CNP0105015 0.01814435265278437 0.292297161159972 InChI=1S/C27H48O7/c1-14(13-28)6-5-7-15(2)19-21(31)22(32)23-26(19,4)11-9-18-25(3)10-8-16(29)12-17(25)20(30)24(33)27(18,23)34/h14-24,28-34H,5-13H2,1-4H3 696.0;696.0;808.0;1492.0;1592.0;1156.0;1056.0;1256.0;1492.0;1156.0;1244.0;1392.0;1392.0 2 45.033:[C]([C])[O];71.0858:[C][C][C][C][C];85.1007:[C]([C][C])[C]([C])[C];89.0602:[C]([C][C][C][O])[O];90.0641:[C]([C][C][C][O])[O];93.0703:[C]1[C][C][C][C][C]1[C];95.0854:[C]1[C][C][C][C][C]1[C];121.0641:[C]1[C][C][C][C]([C][O])[C]1[C];133.0859:[C]([C])([C][C][C]([C][O])[O])[O];209.1168:[C]1[C][C][C][C]2[C]([C]([C]([C]([C])C12[C])[O])[O])[O];253.146:[C]1[C][C]C([C]2[C]([C]([C]([C]([C])[C])C12[C])[O])[O])([C][O])[O];311.2534:[C]([C][C][C]([C])[C]1[C]([C]([C]C1([C])[C][C][C][C][C])[O])[O])[C]([C])[C][O];315.1778:[C][C][C]1C([C])([C])[C]([C][C]([C])[O])[C]([C](C1([C][C]([C][O])[O])[O])[O])[O] 484.340003876 CNP0190840 C27H48O7 45.033:[C2H4O]+H+;71.0858:[C5H10]+H+;85.1007:[C6H11+H]+H+;89.0602:[C4H7O2+H]+H+;90.0641:[C4H7O2+2H]+H+;93.0703:[C7H10-H]+;95.0854:[C7H10]+H+;121.0641:[C8H11O-2H]+;133.0859:[C6H11O3+H]+H+;209.1168:[C12H18O3-H]+;253.146:[C14H23O4-2H]+;311.2534:[C19H34O3]+H+;315.1778:[C16H27O6]+ UHFFFAOYSA VHACFTUFOBCYNP 87.9916867402802 45.033_85.9;71.0858_192.8;85.1007_159.5;89.0602_490.7;90.0641_96.4;93.0703_126.2;95.0854_96.4;121.0641_508.3;133.0859_999.0;209.1168_297.9;253.146_87.6;311.2534_87.6;315.1778_80.6 13 32 1216 1216_CNP0190840 0.017874518304108983 0.2859334603749526 InChI=1S/C27H48O7/c1-14(9-12-28)5-6-15(2)19-22(32)23(33)24-26(19,4)11-8-18-25(3)10-7-16(29)21(31)20(25)17(30)13-27(18,24)34/h14-24,28-34H,5-13H2,1-4H3 348.0;696.0;1592.0;696.0;696.0;1156.0;796.0;1244.0;1244.0;1256.0;1392.0;1492.0 2 45.033:[C]([C])[O];71.0858:[C][C][C]([C])[C];85.1007:[C]([C][C][C])[C][C];89.0602:[C][C][C]([C][O])[O];90.0641:[C][C][C]([C][O])[O];95.0854:[C]([C][C][C])[C]([C])[C];133.0859:[C]([C])([C]([C][C]([C])[O])[O])[O];166.0919:[C][C][C]1C([C])([C])[C][C]([C][C]1[O])[O];209.1168:[C]1[C][C][C]([C]2[C]([C][C]([C]([C])C12[C])[O])[O])[O];253.146:[C]1[C][C]C([C][C][O])([C]2[C]([C]([C]([C][C])C12[C])[O])[O])[O];311.2534:[C]([C][C]([C])[C][C])[C]([C])[C]1[C]([C]([C]2C1([C])[C][C][C]C2([C])[O])[O])[O];315.1778:[C][C][C]1C([C])([C])[C]([C]([C]C1([C][C]([C][O])[O])[O])[O])[C]([C]([C])[O])[O] 484.3400038759999 CNP0428527 C27H48O7 45.033:[C2H5O]+;71.0858:[C5H10]+H+;85.1007:[C6H12]+H+;89.0602:[C4H8O2]+H+;90.0641:[C4H8O2+H]+H+;95.0854:[C7H13-2H]+;133.0859:[C6H11O3+H]+H+;166.0919:[C10H16O2-2H]+;209.1168:[C12H18O3-H]+;253.146:[C14H23O4-2H]+;311.2534:[C19H32O3+2H]+H+;315.1778:[C16H27O6]+ UHFFFAOYSA DVQIVIBANSYWRO 86.07598983866765 45.033_85.9;71.0858_192.8;85.1007_159.5;89.0602_490.7;90.0641_96.4;95.0854_96.4;133.0859_999.0;166.0919_96.4;209.1168_297.9;253.146_87.6;311.2534_87.6;315.1778_80.6 12 32 1216 1216_CNP0428527 0.017785581071986026 0.284146166484387 InChI=1S/C27H48O7/c1-14(13-28)6-5-7-15(2)19-22(32)23(33)24-26(19,4)11-9-18-25(3)10-8-16(29)21(31)20(25)17(30)12-27(18,24)34/h14-24,28-34H,5-13H2,1-4H3 696.0;696.0;1592.0;808.0;696.0;1156.0;796.0;1244.0;1492.0;1256.0;1392.0;1492.0 2 45.033:[C]([C])[O];71.0858:[C][C][C][C][C];85.1007:[C]([C][C])[C]([C])[C];89.0602:[C][C][C]([C][O])[O];90.0641:[C][C][C]([C][O])[O];95.0854:[C]([C])[C]([C])[C][C][C];133.0859:[C]([C])([C]([C][C]([C])[O])[O])[O];166.0919:[C][C][C]1C([C])([C])[C][C]([C][C]1[O])[O];209.1168:[C]1[C][C][C]([C]2[C]([C][C]([C]([C])C12[C])[O])[O])[O];253.146:[C]1[C][C]C([C][C][O])([C]2[C]([C]([C]([C][C])C12[C])[O])[O])[O];311.2534:[C]([C][C][C]([C])[C]1[C]([C]([C]2C1([C])[C][C][C]C2([C])[O])[O])[O])[C]([C])[C];315.1778:[C][C][C]1C([C])([C])[C]([C]([C]C1([C][C]([C][O])[O])[O])[O])[C]([C]([C])[O])[O] 484.3400038759999 CNP0274569 C27H48O7 45.033:[C2H4O]+H+;71.0858:[C5H10]+H+;85.1007:[C6H11+H]+H+;89.0602:[C4H8O2]+H+;90.0641:[C4H8O2+H]+H+;95.0854:[C7H12-H]+;133.0859:[C6H11O3+H]+H+;166.0919:[C10H16O2-2H]+;209.1168:[C12H18O3-H]+;253.146:[C14H23O4-2H]+;311.2534:[C19H32O3+2H]+H+;315.1778:[C16H27O6]+ UHFFFAOYSA WXGHOWLKEUMJEN 85.53795175609662 45.033_85.9;71.0858_192.8;85.1007_159.5;89.0602_490.7;90.0641_96.4;95.0854_96.4;133.0859_999.0;166.0919_96.4;209.1168_297.9;253.146_87.6;311.2534_87.6;315.1778_80.6 12 32 1216 1216_CNP0274569 0.0177606023721717 0.2748756332672649 InChI=1S/C34H44O2/c1-26(16-11-18-28(3)20-13-21-31(6)35)14-9-10-15-27(2)17-12-19-29(4)22-23-33-30(5)24-32(36)25-34(33,7)8/h9-24,32,36H,25H2,1-8H3 448.0;1256.0;796.0;696.0;896.0;796.0;696.0;796.0;696.0;696.0;712.0;1508.0;696.0;1508.0 2 45.033:[C]([C])=O;71.0858:[C][C][C]([C])[C];91.0544:[C](=[C])C([C])=[C][C]=[C];93.0703:[C](=[C])C([C])=[C][C]=[C];95.0854:[C](=[C])C([C])=[C][C]=[C];105.0706:[C]([C]=[C]C([C])=[C])=[C][C];107.0847:[C]([C]=[C]C([C])=[C])=[C][C];117.0705:[C]([C]=[C])=[C]C([C])=[C][C]=[C];119.0863:[C]([C]=[C])=[C]C([C])=[C][C]=[C];121.0641:[C](=[C])[C]=[C][C]=[C]C([C])=O;163.1116:[C]([C])=C1C([C])=[C][C]([C]C1([C])[C])[O];247.205:[C]([C]=[C]C([C])=[C][C]=C([C][C])C([C])([C])[C][C][O])=[C][C];253.146:[C]([C]=[C][C]=[C][C]=[C]C([C])=[C][C]=[C]C([C])=O)=[C]C([C])=[C];335.2598:[C]([C]=[C]C([C])=[C][C])=[C]C([C])=[C][C]=[C]C([C])=[C][C]=C(C([C])=[C])C([C])([C])[C] 484.334130648 CNP0343928 C34H44O2 45.033:[C2H3O+H]+H+;71.0858:[C5H8+2H]+H+;91.0544:[C7H8-H]+;93.0703:[C7H8]+H+;95.0854:[C7H8+2H]+H+;105.0706:[C8H10-H]+;107.0847:[C8H10]+H+;117.0705:[C9H10-H]+;119.0863:[C9H10]+H+;121.0641:[C8H8O]+H+;163.1116:[C11H16O-H]+;247.205:[C17H24O+2H]+H+;253.146:[C18H20O]+H+;335.2598:[C25H32+2H]+H+ UHFFFAOYSA KQBKJSVYIBRYNQ 82.74719644557915 45.033_85.9;71.0858_192.8;91.0544_108.7;93.0703_126.2;95.0854_96.4;105.0706_117.4;107.0847_70.1;117.0705_73.6;119.0863_115.7;121.0641_508.3;163.1116_122.7;247.205_227.8;253.146_87.6;335.2598_78.9 14 32 1216 1216_CNP0343928 0.02003763337936549 0.23600834138659 InChI=1S/C27H48O7/c1-13(2)22(32)17(29)10-14(3)15-11-18(30)24-25(15,4)9-7-20-26(5)8-6-16(28)23(33)21(26)19(31)12-27(20,24)34/h13-24,28-34H,6-12H2,1-5H3 696.0;1244.0;1144.0;1144.0;696.0;1156.0;796.0;1492.0;1256.0;1492.0 2 45.033:[C]([C])[O];71.0858:[C]([C])([C])[C][C];89.0602:[C][C][C]([C][O])[O];90.0641:[C][C][C]([C][O])[O];95.0854:[C]([C])[C]([C])[C][C][C];133.0859:[C]([C])([C]([C][C]([C])[O])[O])[O];165.0919:[C]1[C][C][C]([C]2[C]([C][C]C12[C])[O])[O];166.0919:[C]1[C][C][C]([C]2[C]([C][C]C12[C])[O])[O];209.1168:[C]1[C][C][C]([C]2[C]([C][C]([C]([C])C12[C])[O])[O])[O];311.2534:[C]1[C][C]C([C])([C]2[C]([C][C]([C]([C])[C][C][C]([C]([C])[C])[O])C12[C])[O])[O] 484.3400038759999 CNP0258009 C27H48O7 45.033:[C2H4O]+H+;71.0858:[C5H9+H]+H+;89.0602:[C4H8O2]+H+;90.0641:[C4H8O2+H]+H+;95.0854:[C7H12-H]+;133.0859:[C6H11O3+H]+H+;165.0919:[C10H15O2-2H]+;166.0919:[C10H15O2-H]+;209.1168:[C12H18O3-H]+;311.2534:[C19H32O3+2H]+H+ UHFFFAOYSA DMAQLTLNFFADJT 71.04677979413026 45.033_85.9;71.0858_192.8;89.0602_490.7;90.0641_96.4;95.0854_96.4;133.0859_999.0;165.0919_420.6;166.0919_96.4;209.1168_297.9;311.2534_87.6 10 32 1216 1216_CNP0258009 0.017087842123183296 0.1986304367387343 InChI=1S/C27H48O7/c1-15(14-28)6-5-7-16(2)21-22(31)23(32)27(34)25(21,4)11-9-20-24(3)10-8-17(29)12-18(24)19(30)13-26(20,27)33/h15-23,28-34H,5-14H2,1-4H3 696.0;696.0;1592.0;808.0;1244.0;1492.0;1592.0;1256.0;1244.0;1056.0;1156.0;1392.0 2 45.033:[C]([C])[O];71.0858:[C][C][C][C][C];85.1007:[C]([C][C])[C]([C])[C];89.0602:[C]([C][C][C][O])[O];90.0641:[C]([C][C][C][O])[O];91.0544:[C]1[C][C][C][C][C]1[C];93.0703:[C]1[C][C][C][C][C]1[C];95.0854:[C]1[C][C][C][C][C]1[C];166.0919:[C][C][C]1C([C])([C])[C][C]([C][C]1[O])[O];209.1168:[C]1[C][C]([C][C]2[C]([C][C]([C]([C][C])[C]12)[O])[O])[O];253.146:[C]([C])[C]([C])[C]1[C]([C](C2(C1([C])[C][C][C][C]2[O])[O])[O])[O];315.1778:[C][C][C]1C([C])([C])[C]([C][C]([C])[O])[C]([C]C1([C]([C]([C][O])[O])[O])[O])[O] 484.340003876 CNP0018559 C27H48O7 45.033:[C2H4O]+H+;71.0858:[C5H10]+H+;85.1007:[C6H11+H]+H+;89.0602:[C4H7O2+H]+H+;90.0641:[C4H7O2+2H]+H+;91.0544:[C7H9-2H]+;93.0703:[C7H9]+;95.0854:[C7H9+H]+H+;166.0919:[C10H16O2-2H]+;209.1168:[C12H19O3-2H]+;253.146:[C14H23O4-2H]+;315.1778:[C16H27O6]+ UHFFFAOYSA RCCFBTLRSKZTCB 59.79472088349934 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45.034:[C]([C])[O];57.07:[C]([C])[C][C];71.0857:[C]([C])[C][C][C];72.0886:[C]([C])[C][C][C];81.0702:[C]([C])[C][C][C]=[C];85.1011:[C]([C])[C][C][C][C];86.1044:[C]([C])[C][C][C][C];87.0441:[C]([C])[C]C(=O)[O];89.0598:[C]([C])[C]C(=O)[O];90.0627:[C]([C][C][O])[C][O];91.0542:[c][c]c([C][C][C])[c];93.0701:[C]([C])[C][C][C][C]=[C];95.0854:[C]([C])[C][C][C][C]=[C];105.0695:[C][C][C]([C]c([c])[c])[C];107.0492:[c]1[c]c([C])[c]c(=[N+])n1;107.0721:[c][c]c([C][C])[c]c=[N+];107.0843:[C]([C])[C][C][C]([C]=[C])[C];109.1019:[C]([C])[C][C][C][C][C]=[C];121.0648:[c]1[c]c([C][C])[c]c(=[N+])n1;121.1014:[C]([C])[C][C][C][C][C]=[C][C];122.0683:[C]([C])[C]1[C]=[C][C][C]([C]1)[O];131.0693:[C]([C])[C][C]([C][O])C(=O)[O];133.086:[C]([C])[C][C]([C][O])C(=O)[O];134.0903:[c]1[c]c([C][C][C])[c]c(=[N+])n1;135.0809:[c]1[c]c([C][C][C])[c]c(=[N+])n1;137.1319:[C]([C])[C][C][C][C][C]=[C][C][C];147.0804:[C]1[C][C]([C]c([c][c])[c])[C][C]1[O];147.1147:[C]([C])[C][C][C][C]1[C]=[C][C][C][C]1;148.0829:[C]1[C][C]([C]c([c][c])[c])[C][C]1[O];149.0961:[c]1[c]c([C][C]([C])[C])[c]c(=[N+])n1;149.1337:[C]([C])[C][C][C][C]1[C]=[C][C][C][C]1;163.1126:[C][C][C]([C]c1[c][c]nc([c]1)=[N+])[C];165.0912:[c]1[c]c([C][C][C][C][O])[c]c(=[N+])n1;167.1079:[C]1[C][C]([C][c][c]c(=[N+])[n])[C][C]1[O];177.1128:[C]1[C][C]([C]c([c][c])[c]c=[N+])[C][C]1[O];178.1151:[C]1[C][C]([C]c([c][c])[c]c=[N+])[C][C]1[O];191.1053:[C]1[C][C]([C]c2[c][c]nc([c]2)=[N+])[C][C]1[O];193.1231:[C]1[C][C]([C]c2[c][c]nc([c]2)=[N+])[C][C]1[O];209.1172:[C]([C][C][C][C]([C]([C])[O])C(=O)[O])[C][C][C]=[C];210.121:[C]([C][C][C][C]([C]([C])[O])C(=O)[O])[C][C][C]=[C];211.1326:[C]([C][C][C][C]([C]([C])[O])C(=O)[O])[C][C][C]=[C];219.2104:[C]([C])[C][C][C][C]1[C]=[C][C]([C][C][C][C][C])[C][C]1;221.1383:[C]1[C][C]([C]c([c][c][n])[c])[C]C1([C][C][C][O])[O];235.1322:[C]([C][C][O])C([C])([C][C][C]c1[c][c]nc([c]1)=[N+])[O];247.2059:[C]([C])[C][C][C][C]1[C]=[C][C]([C][C][C][C][C][C])[C]([C]1)[O];248.2098:[C]([C])[C][C][C][C]1[C]=[C][C]([C][C][C][C][C][C])[C]([C]1)[O];249.2112:[C]([C])[C][C][C][C]1[C]=[C][C]([C][C][C][C][C][C])[C]([C]1)[O];253.141:[C]([C][C][C][C]([C][O])C(=O)[O])[C][C]1[C]=[C][C][C][C]1[O];265.1665:[C]([C])[C][C]1[C]=[C][C]([C][C][C][C][C][C]C(=O)[O])[C]([C]1)[O];271.1523:[C]([C][C][C][C]([C]([C][C][C][O])[O])C(=O)[O])[C][C][C]([C])[O];279.1604:[C]1[C][C]([C]c([c][c])[c])[C]C1([C][C][C]([C]([C])C(=O)[O])[O])[O];283.1756:[C]1[C][C]([C][c][c]c(=[N+])[n])[C]C1([C][C][C]([C]C(=O)[O])[O])[O];291.2321:[C]([C])[C][C][C][C]1[C]=[C][C]([C][C][C][C][C][C][C]([C])[O])[C]([C]1)[O];292.2332:[C]([C])[C][C][C][C]1[C]=[C][C]([C][C][C][C][C][C][C]([C])[O])[C]([C]1)[O];297.1718:[C]1[C][C]([C][c][c]c(=[N+])[n])[C]C1([C][C][C]([C]([C])C(=O)[O])[O])[O];335.2589:[C]([C])[C][C][C][C]1[C]=[C][C]([C][C][C][C][C][C]([C][C][C])C(=O)[O])[C]([C]1)[O];336.2595:[C]([C])[C][C][C][C]1[C]=[C][C]([C][C][C][C][C][C]([C][C][C])C(=O)[O])[C]([C]1)[O];337.2677:[C]([C])[C][C][C][C]1[C]=[C][C]([C][C][C][C][C][C]([C][C][C])C(=O)[O])[C]([C]1)[O];359.2053:[C]([C][C][C][C]([C]([C][C]C1([C][C][C]([C]c2[c][c]n[c][c]2)[C]1)[O])[O])C(=O)[O])[C];403.233:[C]([C][C][C][C]([C]([C][C]C1([C][C][C]([C][c][c])[C]1)[O])[O])C(=O)[O])[C][C]2[C]=[C][C][C][C]2[O];404.2354:[C]([C][C][C][C]([C]([C][C]C1([C][C][C]([C]c2[c][c]n[c][c]2)[C]1)[O])[O])C(=O)[O])[C][C][C][O];405.2378:[C]([C][C][C][C]([C]([C][C]C1([C][C][C]([C]c2[c][c]n[c][c]2)[C]1)[O])[O])C(=O)[O])[C][C][C][O];441.3222:[C]([C][C][C][C][C]([C][C]C1([C][C][C]([C]c2[c][c]nc([c]2)=[N+])[C]1)[O])[O])[C][C]3[C]=[C][C]([C])[C][C]3[O];485.3501:[C]([C][C][C][C]([C][C][C]C1([C][C][C]([C]c2[c][c]nc([c]2)=[N+])[C]1)[O])C(=O)[O])[C][C]3[C]=[C][C]([C][C])[C][C]3[O];529.3732:[C]([C])[C][C][C]1[C]=[C][C]([C][C][C][C][C][C]([C]([C][C]C2([C][C][C]([C]c3[c][c]nc([c]3)=[N+])[C]2)[O])[O])C(=O)[O])[C]([C]1)[O];530.3765:[C]([C])[C][C][C]1[C]=[C][C]([C][C][C][C][C][C]([C]([C][C]C2([C][C][C]([C]c3[c][c]nc([c]3)=[N+])[C]2)[O])[O])C(=O)[O])[C]([C]1)[O];531.3801:[C]([C])[C][C][C]1[C]=[C][C]([C][C][C][C][C][C]([C]([C][C]C2([C][C][C]([C]c3[c][c]nc([c]3)=[N+])[C]2)[O])[O])C(=O)[O])[C]([C]1)[O];532.3794:[C]([C])[C][C][C]1[C]=[C][C]([C][C][C][C][C][C]([C]([C][C]C2([C][C][C]([C]c3[c][c]nc([c]3)=[N+])[C]2)[O])[O])C(=O)[O])[C]([C]1)[O] 545.3948992160899 CNP0091949 C32H53N2O5+ 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UHFFFAOYSA HPBZGQFVJQKYOU 646.5333794727145 45.034_34.3;57.07_65.6;71.0857_78.0;72.0886_20.0;81.0702_16.5;85.1011_96.8;91.0542_65.6;93.0701_65.6;95.0854_20.6;105.0695_21.9;107.0492_24.0;107.0843_18.1;109.1019_14.0;117.0692_12.8;119.0486_15.3;121.0648_343.4;121.1014_13.4;122.0683_18.1;135.0809_43.7;137.1319_16.5;147.0804_112.4;147.1147_15.9;148.0829_13.1;149.0961_53.1;149.1337_20.3;163.1126_43.7;191.1053_37.5;195.1227_13.1;221.1383_68.7;239.1491_22.5;247.2059_312.2;248.2098_50.0;249.2112_18.4;265.1665_34.3;271.1523_15.3;273.2225_23.7;279.1604_25.9;283.1756_14.0;291.2321_231.0;292.2332_46.8;297.1718_18.4;315.1796_43.7;317.2476_22.8;404.2354_90.5;405.2378_12.5;441.3222_21.9;485.3501_34.3;529.3732_999.0;530.3765_271.6;531.3801_62.4;532.3794_15.9 51 79 1218 1218_CNP0096761 0.06411855976810019 0.4987478248978899 InChI=1S/C36H51NO3/c1-24(2)25(3)12-13-26(4)29-14-15-30-33(29,5)18-17-31-34(6)19-16-28(38)23-35(34)20-21-36(30,31)40-37(35)32(39)22-27-10-8-7-9-11-27/h7-13,20-21,24-26,28-31,38H,14-19,22-23H2,1-6H3 696.0;1144.0;696.0;975.0;348.0;348.0;796.0;612.0;712.0;796.0;696.0;796.0;348.0;1278.0;448.0;348.0;1044.0;348.0;1148.0;448.0;1529.0;1244.0;796.0;305.0;405.0;1244.0;1851.0;448.0;796.0;1244.0;1449.0;1044.0;1361.0;1101.0;1223.0;1201.0;796.0;1001.0;1044.0;1366.0;1266.0;1266.0;1244.0;1266.0;1113.0;1201.0;1266.0 2 45.034:[C]([C])[O];57.07:[C]([C])[C][C];71.0857:[C]([C])([C])[C][C];72.0886:[C]([C])([C])[C][C];81.0702:[C]=[C][C]([C])[C][C];85.1011:[C]([C])([C])[C]([C])[C];86.1044:[C]([C])([C])[C]([C])[C];91.0542:[c]1[c][c][c]c([c]1)[C];93.0701:[c]1[c][c][c]c([c]1)[C];95.0854:[C](=[C])[C]([C])[C][C][C];105.0695:[c]1[c][c][c]c([c]1)[C][C];107.0492:[c]([c])c([c][c])[C][C]=O;107.0843:[C]1[C][C]([C][C])[C]([C])[C]1;109.1019:[C](=[C][C]([C])[C][C])[C][C];119.0486:[c]1[c][c][c]c([c]1)[C][C]=O;121.0648:[c]1[c][c][c]c([c]1)[C][C]=O;121.1014:[C](=[C][C]([C])[C][C])[C]([C])[C];122.0683:[c]([c])c([c][c])[C]C([N])=O;127.1489:[C](=[C][C]([C])[C]([C])[C])[C][C];137.1319:[C](=[C][C]([C])[C]([C])[C])[C]([C])[C];147.1147:[C](=[C])[C]([C])[C]1[C][C][C]C1([C])[C];149.0961:[C]1[C][C]([C][C]([C]=[C])C1([C])[C])[O];149.1337:[C](=[C])[C]([C])[C]1[C][C][C]C1([C])[C];163.1126:[C]1[C][C]([C][C]2[C]=[C][C][C]C12[C])[O];191.1053:[C]1[C][C]([C]C23[C]=[C][C]([C]C12[C])O[N]3)[O];193.1231:[C]1[C][C]([C][C]2[C]=[C][C]([C]([C])C12[C])[O])[O];195.1227:[C]1[C][C]([C]C23[C]=[C][C]([C]C12[C])O[N]3)[O];219.2104:[C](=[C][C]([C])[C]([C])[C])[C]([C])[C]1[C][C][C]C1([C])[C];221.1383:[C][C][C]1C2([C])[C][C][C]([C]C32[C]=[C][C]1O[N]3)[O];235.1322:[C]1[C][C]([C]C23[C]=[C][C]([C]C12[C])ON3C([C])=O)[O];247.2059:[C](=[C][C]([C])[C]([C])[C])[C]([C])[C]1[C][C][C](C1([C])[C])[C][O];248.2098:[C](=[C][C]([C])[C]([C])[C])[C]([C])[C]1[C][C][C](C1([C])[C])[C][O];249.2112:[C](=[C][C]([C])[C]([C])[C])[C]([C])[C]1[C][C][C](C1([C])[C])[C][O];265.1665:[C][C][C]1C2([C])[C][C][C]([C]C32[C]=[C][C]1ON3C([C])=O)[O];271.1523:[c]1[c][c][c]c([c]1)[C]C([N][C]2[C][C]([C][C]C2([C])[C][C])[O])=O;273.2225:[C]1[C][C]C2([C])[C][C][C]3C4([C])[C][C][C]([C][C]4[C]=[C][C]3[C]12)[O];291.2321:[C]([C])[C]1[C]([C])[C][C][C]2C3([C])[C][C][C]([C]C43[C]=[C]C12O[N]4)[O];297.1718:[c]1[c][c][c]c([c]1)[C]C([N]C2([C]=[C])[C][C]([C][C]C2([C])[C][C])[O])=O;315.1796:[C]1[C][C]2C3([C])[C][C][C]([C]C43[C]=[C]C2([C]([C])[C]1[C])ON4C([C])=O)[O];317.2476:[C]1[C][C]([C][C])C2([C])[C][C][C]3C4([C])[C][C][C]([C][C]4[C]=[C]C3([C]12)[O])[O];404.2354:[c]1[c][c][c]c([c]1)[C]C(N2C34[C]=[C]C5([C]6[C][C][C][C]6[C][C][C]5C4([C])[C][C][C]([C]3)[O])O2)=O;405.2378:[c]1[c][c][c]c([c]1)[C]C(N2C34[C]=[C]C5([C]6[C][C][C][C]6[C][C][C]5C4([C])[C][C][C]([C]3)[O])O2)=O;441.3222:[C](=[C][C]([C])[C][C])[C]([C])[C]1[C][C][C]2C1([C])[C][C][C]3C4([C])[C][C][C]([C]C54[C]=[C]C23ON5[C]=O)[O];485.3501:[c]1[c][c][c]c([c]1)[C]C([N]C2([C]=[C][C]3[C]4[C][C][C]([C]([C])[C]=[C][C]([C])[C]([C])[C])C4([C])[C][C][C]3C2([C])[C])[C])=O;530.3765:[c]1[c][c][c]c([c]1)[C]C(N2C34[C]=[C]C5([C]6[C][C][C]([C]([C])[C]=[C][C]([C])[C][C])C6([C])[C][C][C]5C4([C])[C][C][C]([C]3)[O])O2)=O;531.3801:[c]1[c][c][c]c([c]1)[C]C(N2C34[C]=[C]C5([C]6[C][C][C]([C]([C])[C]=[C][C]([C])[C][C])C6([C])[C][C][C]5C4([C])[C][C][C]([C]3)[O])O2)=O;532.3794:[c]1[c][c][c]c([c]1)[C]C(N2C34[C]=[C]C5([C]6[C][C][C]([C]([C])[C]=[C][C]([C])[C][C])C6([C])[C][C][C]5C4([C])[C][C][C]([C]3)[O])O2)=O 545.386894492 CNP0071263 C36H51NO3 45.034:[C2H4O]+H+;57.07:[C4H8]+H+;71.0857:[C5H11]+;72.0886:[C5H11]+H+;81.0702:[C6H10-H]+;85.1011:[C6H12]+H+;86.1044:[C6H12+H]+H+;91.0542:[C7H7]+;93.0701:[C7H7+H]+H+;95.0854:[C7H11]+;105.0695:[C8H7+H]+H+;107.0492:[C7H6O]+H+;107.0843:[C8H13-2H]+;109.1019:[C8H14-H]+;119.0486:[C8H7O]+;121.0648:[C8H7O+H]+H+;121.1014:[C9H15-2H]+;122.0683:[C7H6NO+H]+H+;127.1489:[C9H17+H]+H+;137.1319:[C10H18-H]+;147.1147:[C11H17-2H]+;149.0961:[C10H14O-H]+;149.1337:[C11H17]+;163.1126:[C11H14O]+H+;191.1053:[C11H14NO2-H]+;193.1231:[C12H16O2]+H+;195.1227:[C11H14NO2+2H]+H+;219.2104:[C16H28-H]+;221.1383:[C13H18NO2]+H+;235.1322:[C13H16NO3]+H+;247.2059:[C17H28O-H]+;248.2098:[C17H28O]+;249.2112:[C17H28O]+H+;265.1665:[C15H20NO3+2H]+H+;271.1523:[C17H21NO2]+;273.2225:[C19H27O+H]+H+;291.2321:[C18H26NO2+2H]+H+;297.1718:[C19H23NO2]+;315.1796:[C19H26NO3-H]+;317.2476:[C21H31O2+H]+H+;404.2354:[C26H31NO3-H]+;405.2378:[C26H31NO3]+;441.3222:[C28H41NO3+H]+H+;485.3501:[C34H47NO]+;530.3765:[C35H48NO3]+;531.3801:[C35H48NO3]+H+;532.3794:[C35H48NO3+H]+H+ UHFFFAOYSA MLMOVXQIHKVELN 372.47638698939176 45.034_34.3;57.07_65.6;71.0857_78.0;72.0886_20.0;81.0702_16.5;85.1011_96.8;86.1044_19.4;91.0542_65.6;93.0701_65.6;95.0854_20.6;105.0695_21.9;107.0492_24.0;107.0843_18.1;109.1019_14.0;119.0486_15.3;121.0648_343.4;121.1014_13.4;122.0683_18.1;127.1489_24.4;137.1319_16.5;147.1147_15.9;149.0961_53.1;149.1337_20.3;163.1126_43.7;191.1053_37.5;193.1231_23.7;195.1227_13.1;219.2104_15.0;221.1383_68.7;235.1322_14.7;247.2059_312.2;248.2098_50.0;249.2112_18.4;265.1665_34.3;271.1523_15.3;273.2225_23.7;291.2321_231.0;297.1718_18.4;315.1796_43.7;317.2476_22.8;404.2354_90.5;405.2378_12.5;441.3222_21.9;485.3501_34.3;530.3765_271.6;531.3801_62.4;532.3794_15.9 47 79 1218 1218_CNP0071263 0.04393459505456373 0.4921049875575028 InChI=1S/C36H51NO3/c1-23(2)25(4)10-11-26(5)29-14-15-30-33(29,6)18-17-31-34(7)19-16-28(38)22-35(34)20-21-36(30,31)40-37(35)32(39)27-12-8-24(3)9-13-27/h8-13,20-21,23,25-26,28-31,38H,14-19,22H2,1-7H3 696.0;1144.0;696.0;975.0;348.0;348.0;796.0;612.0;712.0;796.0;696.0;796.0;348.0;1278.0;448.0;348.0;1044.0;348.0;1148.0;448.0;853.0;1244.0;796.0;305.0;405.0;1244.0;1851.0;448.0;796.0;1244.0;1449.0;1044.0;1361.0;1101.0;1223.0;1201.0;796.0;1001.0;1044.0;1366.0;1266.0;1266.0;1266.0;1113.0;1201.0;1266.0 2 45.034:[C]([C])[O];57.07:[C]([C])[C][C];71.0857:[C]([C])([C])[C][C];72.0886:[C]([C])([C])[C][C];81.0702:[C]=[C][C]([C])[C][C];85.1011:[C]([C])([C])[C]([C])[C];86.1044:[C]([C])([C])[C]([C])[C];91.0542:[c]1[c]c([C])[c][c][c]1;93.0701:[c]1[c]c([C])[c][c][c]1;95.0854:[C](=[C])[C]([C])[C][C][C];105.0695:[c]1[c]c([C])[c][c]c1[C];107.0492:[c]1[c][c][c][c]c1[C]=O;107.0843:[C]1[C][C]([C][C])[C]([C])[C]1;109.1019:[C](=[C][C]([C])[C][C])[C][C];119.0486:[c]1[c]c([C])[c][c]c1[C]=O;121.0648:[c]1[c]c([C])[c][c]c1[C]=O;121.1014:[C](=[C][C]([C])[C][C])[C]([C])[C];122.0683:[c]([c][c][C])c([c])C([N])=O;127.1489:[C](=[C][C]([C])[C]([C])[C])[C][C];137.1319:[C](=[C][C]([C])[C]([C])[C])[C]([C])[C];147.1147:[C](=[C])[C]([C])[C]1[C][C][C]C1([C])[C];149.0961:[C]1[C][C]([C][C]([C]=[C])C1([C])[C])[O];149.1337:[C](=[C])[C]([C])[C]1[C][C][C]C1([C])[C];163.1126:[C]1[C][C]([C][C]2[C]=[C][C][C]C12[C])[O];191.1053:[C]1[C][C]([C]C23[C]=[C][C]([C]C12[C])O[N]3)[O];193.1231:[C]1[C][C]([C][C]2[C]=[C][C]([C]([C])C12[C])[O])[O];195.1227:[C]1[C][C]([C]C23[C]=[C][C]([C]C12[C])O[N]3)[O];219.2104:[C](=[C][C]([C])[C]([C])[C])[C]([C])[C]1[C][C][C]C1([C])[C];221.1383:[C][C][C]1C2([C])[C][C][C]([C]C32[C]=[C][C]1O[N]3)[O];235.1322:[C]1[C][C]([C]C23[C]=[C][C]([C]([C])C12[C])ON3[C]=O)[O];247.2059:[C](=[C][C]([C])[C]([C])[C])[C]([C])[C]1[C][C][C](C1([C])[C])[C][O];248.2098:[C](=[C][C]([C])[C]([C])[C])[C]([C])[C]1[C][C][C](C1([C])[C])[C][O];249.2112:[C](=[C][C]([C])[C]([C])[C])[C]([C])[C]1[C][C][C](C1([C])[C])[C][O];271.1523:[c]1[c]c([C])[c][c]c1C([N][C]2[C][C]([C][C]C2([C])[C][C])[O])=O;273.2225:[C]1[C][C]C2([C])[C][C][C]3C4([C])[C][C][C]([C][C]4[C]=[C][C]3[C]12)[O];291.2321:[C]([C])[C]1[C]([C])[C][C][C]2C3([C])[C][C][C]([C]C43[C]=[C]C12O[N]4)[O];297.1718:[c]1[c]c([C])[c][c]c1C([N]C2([C]=[C])[C][C]([C][C]C2([C])[C][C])[O])=O;315.1796:[C]([C])[C]1[C]([C])[C][C][C]2C3([C])[C][C][C]([C]C43[C]=[C]C12ON4[C]=O)[O];317.2476:[C]1[C][C]([C][C])C2([C])[C][C][C]3C4([C])[C][C][C]([C][C]4[C]=[C]C3([C]12)[O])[O];404.2354:[c]1[c][c][c][c]c1C(N2C34[C]=[C]C5([C]6[C][C][C]C6([C])[C][C][C]5C4([C])[C][C][C]([C]3)[O])O2)=O;405.2378:[c]1[c][c][c][c]c1C(N2C34[C]=[C]C5([C]6[C][C][C]C6([C])[C][C][C]5C4([C])[C][C][C]([C]3)[O])O2)=O;441.3222:[C](=[C][C]([C])[C][C])[C]([C])[C]1[C][C][C]2C1([C])[C][C][C]3C4([C])[C][C][C]([C]C54[C]=[C]C23ON5[C]=O)[O];485.3501:[C](=[C][C]([C])[C]([C])[C])[C]([C])[C]1[C][C][C]2C1([C])[C][C][C]3C([C])([C])C([C]=[C][C]23)([C])[N]C(c4[c][c]c([C])[c][c]4)=O;530.3765:[C](=[C][C]([C])[C][C])[C]([C])[C]1[C][C][C]2C1([C])[C][C][C]3C4([C])[C][C][C]([C]C54[C]=[C]C23ON5C(c6[c][c]c([C])[c][c]6)=O)[O];531.3801:[C](=[C][C]([C])[C][C])[C]([C])[C]1[C][C][C]2C1([C])[C][C][C]3C4([C])[C][C][C]([C]C54[C]=[C]C23ON5C(c6[c][c]c([C])[c][c]6)=O)[O];532.3794:[C](=[C][C]([C])[C][C])[C]([C])[C]1[C][C][C]2C1([C])[C][C][C]3C4([C])[C][C][C]([C]C54[C]=[C]C23ON5C(c6[c][c]c([C])[c][c]6)=O)[O] 545.386894492 CNP0071260 C36H51NO3 45.034:[C2H4O]+H+;57.07:[C4H8]+H+;71.0857:[C5H11]+;72.0886:[C5H11]+H+;81.0702:[C6H10-H]+;85.1011:[C6H12]+H+;86.1044:[C6H12+H]+H+;91.0542:[C7H7]+;93.0701:[C7H7+H]+H+;95.0854:[C7H11]+;105.0695:[C8H7+H]+H+;107.0492:[C7H4O+2H]+H+;107.0843:[C8H13-2H]+;109.1019:[C8H14-H]+;119.0486:[C8H7O]+;121.0648:[C8H7O+H]+H+;121.1014:[C9H15-2H]+;122.0683:[C7H6NO+H]+H+;127.1489:[C9H17+H]+H+;137.1319:[C10H18-H]+;147.1147:[C11H17-2H]+;149.0961:[C10H14O-H]+;149.1337:[C11H17]+;163.1126:[C11H14O]+H+;191.1053:[C11H14NO2-H]+;193.1231:[C12H16O2]+H+;195.1227:[C11H14NO2+2H]+H+;219.2104:[C16H28-H]+;221.1383:[C13H18NO2]+H+;235.1322:[C13H16NO3]+H+;247.2059:[C17H28O-H]+;248.2098:[C17H28O]+;249.2112:[C17H28O]+H+;271.1523:[C17H21NO2]+;273.2225:[C19H27O+H]+H+;291.2321:[C18H26NO2+2H]+H+;297.1718:[C19H23NO2]+;315.1796:[C19H26NO3-H]+;317.2476:[C21H31O2+H]+H+;404.2354:[C26H31NO3-H]+;405.2378:[C26H31NO3]+;441.3222:[C28H41NO3+H]+H+;485.3501:[C34H47NO]+;530.3765:[C35H48NO3]+;531.3801:[C35H48NO3]+H+;532.3794:[C35H48NO3+H]+H+ UHFFFAOYSA WUSRAGZEOLPPSN 367.5153627434972 45.034_34.3;57.07_65.6;71.0857_78.0;72.0886_20.0;81.0702_16.5;85.1011_96.8;86.1044_19.4;91.0542_65.6;93.0701_65.6;95.0854_20.6;105.0695_21.9;107.0492_24.0;107.0843_18.1;109.1019_14.0;119.0486_15.3;121.0648_343.4;121.1014_13.4;122.0683_18.1;127.1489_24.4;137.1319_16.5;147.1147_15.9;149.0961_53.1;149.1337_20.3;163.1126_43.7;191.1053_37.5;193.1231_23.7;195.1227_13.1;219.2104_15.0;221.1383_68.7;235.1322_14.7;247.2059_312.2;248.2098_50.0;249.2112_18.4;271.1523_15.3;273.2225_23.7;291.2321_231.0;297.1718_18.4;315.1796_43.7;317.2476_22.8;404.2354_90.5;405.2378_12.5;441.3222_21.9;485.3501_34.3;530.3765_271.6;531.3801_62.4;532.3794_15.9 46 79 1218 1218_CNP0071260 0.043476642475747326 1.0 InChI=1S/C30H48N4O4/c1-28(2)21-25(32-27(36)22-6-8-23(9-7-22)33(4)5)30(13-12-29(3,37)20-24(28)30)11-10-26(35)31-14-15-34-16-18-38-19-17-34/h6-9,24-25,37H,10-21H2,1-5H3,(H,31,35)(H,32,36) 665.0;1101.0;1756.0;1048.0;710.0;1101.0;1048.0;405.0;696.0;696.0;896.0;1244.0;1672.0;1772.0;1013.0;1772.0;1672.0 2 45.0331:[C]([C])[O];71.0851:[C][C][C]([C])[C];85.1005:[C]([C])C([C])([C])[C];133.0854:[c]1[c]c([c][c]c1N([C])[C])[C];135.0795:[c]1[c]c([c][c]c1[N][C])[C]=O;145.1002:[C]([C]N=[C][O])[N][C][C]O[C];147.0807:[c]1[c]c([c][c]c1N([C])[C])[C][N];165.0909:[c]1[c]c([c][c]c1N([C])[C])C([N])=O;177.1112:[c]1[c]c([c][c]c1N([C])[C])C([N][C])=O;191.1068:[c]1[c]c([c][c]c1N([C])[C])C([N][C][C])=O;221.1372:[C]1[C]C([C])([C][C]2C([C])([C])[C][C]([C]12)[N][C]=O)[O];283.1753:[c]1[c]c([c][c]c1N([C])[C])C([N][C]2[C]C([C])([C])[C]C2([C])[C])=O;291.232:[C]([C])C12[C][C]C([C])([C][C]2C([C])([C])[C][C]1[N]C(c([c])[c])=O)[O];292.2368:[C]([C])C12[C][C]C([C])([C][C]2C([C])([C])[C][C]1[N]C(c([c])[c])=O)[O];335.2593:[C]([C]C(=N[C][C]N([C])[C][C])[O])C12[C][C]C([C])([C][C]2C([C])([C])[C][C]1)[O];403.2325:[C]([C]C(=N[C][C]N1[C][C]O[C][C]1)[O])C23[C][C]C([C])([C][C]3[C]([C])[C][C]2[N]C([c])=O)[O];404.239:[C]([C]C(=N[C][C]N1[C][C]O[C][C]1)[O])C23[C][C]C([C])([C][C]3[C]([C])[C][C]2[N]C([c])=O)[O] 528.3675560160001 CNP0205803 C30H48N4O4 45.0331:[C2H4O]+H+;71.0851:[C5H9+H]+H+;85.1005:[C6H11+H]+H+;133.0854:[C9H10N]+H+;135.0795:[C8H7NO+H]+H+;145.1002:[C6H11N2O2+H]+H+;147.0807:[C9H11N2]+;165.0909:[C9H11N2O+H]+H+;177.1112:[C10H12N2O]+H+;191.1068:[C11H14N2O]+H+;221.1372:[C13H21NO2-2H]+;283.1753:[C18H25N2O-2H]+;291.232:[C18H27NO2+H]+H+;292.2368:[C18H27NO2+2H]+H+;335.2593:[C20H35N2O2]+;403.2325:[C22H35N3O4-2H]+;404.239:[C22H35N3O4-H]+ UHFFFAOYSA YUPHCPRFPDDUPD 242.81683708959332 45.0331_109.5;71.0851_192.1;85.1005_167.1;133.0854_999.0;135.0795_92.2;145.1002_86.5;147.0807_88.4;165.0909_345.8;177.1112_614.8;191.1068_94.1;221.1372_96.1;283.1753_78.8;291.232_691.6;292.2368_230.5;335.2593_288.2;403.2325_595.6;404.239_96.1 17 30 1222 1222_CNP0205803 1.0 0.7892934125093212 InChI=1S/C36H48O3/c1-23(14-15-28(24-10-6-4-7-11-24)25-12-8-5-9-13-25)29-16-17-30-34-31(22-33(39)36(29,30)3)35(2)19-18-27(37)20-26(35)21-32(34)38/h4-13,15,23,26-27,29-34,37-39H,14,16-22H2,1-3H3 696.0;1144.0;1144.0;1060.0;1256.0;696.0;1244.0;1244.0;348.0;808.0;908.0;1244.0;348.0 2 45.0331:[C]([C])[O];71.0851:[C]([C])([C])[C][C];85.1005:[C][C][C][C]([C])[C];91.054:[c]1[c][c][c]c([c]1)[C];135.0795:[C]1[C][C][C][C]([C][C][O])[C]1[C];145.1002:[c]1[c][c][c]c([c]1)[C]=[C][C][C][C];165.0909:[C]1[C][C]([C][C]2[C][C]([C][C][C]12)[O])[O];209.117:[C]1[C][C]([C][C]2[C][C]([C][C]([C][C][O])[C]12)[O])[O];221.1372:[c]1[c][c][c]c([c]1)C(=[C][C][C][C])c2[c][c][c][c][c]2;291.232:[C]1[C][C]C2([C])[C]1[C]3[C]([C][C]2[O])C4([C])[C][C][C][C][C]4[C][C]3[O];292.2368:[C]1[C][C]C2([C])[C]1[C]3[C]([C][C]2[O])C4([C])[C][C][C][C][C]4[C][C]3[O];315.1785:[c]1[c][c][c]c([c]1)C(=[C][C][C][C]2[C][C][C]C2([C])[C][O])c3[c][c][c][c][c]3;335.2593:[C]1[C][C]([C][C])C2([C])[C]1[C]3[C]([C][C]2[O])C4([C])[C][C][C]([C][C]4[C][C]3[O])[O] 528.360345396 CNP0274975 C36H48O3 45.0331:[C2H4O]+H+;71.0851:[C5H9+H]+H+;85.1005:[C6H11+H]+H+;91.054:[C7H5+H]+H+;135.0795:[C9H13O-2H]+;145.1002:[C11H12]+H+;165.0909:[C10H15O2-2H]+;209.117:[C12H19O3-2H]+;221.1372:[C17H17]+;291.232:[C19H29O2+H]+H+;292.2368:[C19H29O2+2H]+H+;315.1785:[C23H25O-2H]+;335.2593:[C21H35O3]+ UHFFFAOYSA OZSHRNFVFQMHGP 191.65372996116503 45.0331_109.5;71.0851_192.1;85.1005_167.1;91.054_180.6;135.0795_92.2;145.1002_86.5;165.0909_345.8;209.117_345.8;221.1372_96.1;291.232_691.6;292.2368_230.5;315.1785_149.9;335.2593_288.2 13 30 1222 1222_CNP0274975 0.044931128671403336 0.6512876071503223 InChI=1S/C29H52O8/c1-3-5-8-12-22(30)16-26(34)20-28(36)18-24(32)14-10-7-11-15-25(33)19-29(37)21-27(35)17-23(31)13-9-6-4-2/h22-23,28-31,36-37H,3-21H2,1-2H3 696.0;348.0;908.0;908.0;696.0;896.0;448.0;896.0;696.0;896.0 2 45.0331:[C]([C])[O];71.0851:[C]([C])[C][C][C];85.1005:[C]([C])[C][C][C][C];87.0429:[C]([C])([C][C]=O)[O];89.0596:[C]([C])([C][C]=O)[O];133.0854:[C]([C])([C]C([C][C][O])=O)[O];209.117:[C]([C])[C][C][C][C][C]C([C][C]([C][C]=O)[O])=O;273.2199:[C]([C])[C][C][C][C]([C]C([C][C]([C]C([C][C][C])=O)[O])=O)[O];315.1785:[C]([C][C][C]C([C][C][O])=O)[C]C([C][C]([C]C([C][C]([C])[O])=O)[O])=O;403.2325:[C]([C][C][C]C([C][C]([C]C([C][C][O])=O)[O])=O)[C]C([C][C]([C]C([C][C]([C])[O])=O)[O])=O 528.366218624 CNP0334616 C29H52O8 45.0331:[C2H4O]+H+;71.0851:[C5H11]+;85.1005:[C6H10+2H]+H+;87.0429:[C4H6O2]+H+;89.0596:[C4H6O2+2H]+H+;133.0854:[C6H10O3+2H]+H+;209.117:[C12H19O3-2H]+;273.2199:[C15H27O4+H]+H+;315.1785:[C16H26O6]+H+;403.2325:[C20H32O8+2H]+H+ UHFFFAOYSA GQNIIMQLTYARLB 158.1435968038909 45.0331_109.5;71.0851_192.1;85.1005_167.1;87.0429_109.5;89.0596_941.4;133.0854_999.0;209.117_345.8;273.2199_98.0;315.1785_149.9;403.2325_595.6 10 30 1222 1222_CNP0334616 0.045786406847413495 0.3832773978680264 InChI=1S/C36H48O3/c1-9-35(7,24-11-12-28(3)4)25-21-30-15-19-32(20-16-30)39-34(5,6)33(38)23-27-36(8,10-2)26-22-29-13-17-31(37)18-14-29/h9-10,12-22,25-26,33,37-38H,1-2,11,23-24,27H2,3-8H3 696.0;448.0;448.0;808.0;708.0;1072.0;448.0;696.0;1572.0;696.0;696.0;696.0;1784.0;896.0;1160.0 2 45.0331:[C]([C])[O];71.0851:[C]([C])=C([C])[C];85.1005:[C]([C][C])=C([C])[C];87.0429:C([C])([C])([C][O])[O];89.0596:C([C])([C])([C][O])[O];91.054:[c]1[c]c([c][c][c]1)[C];121.0649:[c]1[c]c([c][c]c1[O])[C]=[C];135.0795:[c]1[c][c][c][c]c1O[C]([C])[C];145.1002:[C](=[C])C([C])([C]=[C]c([c])[c][c])[C];147.0807:[c]1[c]c([c][c]c1[O])[C]=[C][C][C];165.0909:[c]1[c][c][c][c]c1OC([C])([C])[C][O];191.1068:[c]1[c]c([c][c]c1OC([C])([C])[C][O])[C]=[C];247.2052:[C](=[C])C([C])([C]=[C]c([c][c])[c][c])[C][C][C]([C]([C])[C])[O];273.2199:[C]([C][C][C]([C])[C]=[C]c1[c][c]c([c][c]1)O[C]([C])[C])=C([C])[C];283.1753:[C](=[C])C([C])([C]=[C])[C][C][C](C([C])([C])Oc1[c][c]c([c][c]1)[C])[O] 528.360345396 CNP0119568 C36H48O3 45.0331:[C2H4O]+H+;71.0851:[C5H9+H]+H+;85.1005:[C6H11+H]+H+;87.0429:[C4H8O2-H]+;89.0596:[C4H8O2]+H+;91.054:[C7H5+H]+H+;121.0649:[C8H7O+H]+H+;135.0795:[C9H10O]+H+;145.1002:[C11H13]+;147.0807:[C10H10O]+H+;165.0909:[C10H12O2]+H+;191.1068:[C12H14O2]+H+;247.2052:[C17H24O+2H]+H+;273.2199:[C19H26O+2H]+H+;283.1753:[C19H25O2-2H]+ UHFFFAOYSA HBUHJZOOZIOPLC 93.06620547824384 45.0331_109.5;71.0851_192.1;85.1005_167.1;87.0429_109.5;89.0596_941.4;91.054_180.6;121.0649_499.5;135.0795_92.2;145.1002_86.5;147.0807_88.4;165.0909_345.8;191.1068_94.1;247.2052_269.0;273.2199_98.0;283.1753_78.8 15 30 1222 1222_CNP0119568 0.03449233176871201 1.0 InChI=1S/C37H55N3O3/c1-25-23-40(5)26(2)22-37(25,27-9-7-6-8-10-27)19-20-38-34(42)24-43-39-29-15-17-35(3)28(21-29)11-12-30-31-13-14-33(41)36(31,4)18-16-32(30)35/h6-10,21,25-26,30-33,41H,11-20,22-24H2,1-5H3,(H,38,42) 696.0;1756.0;1592.0;696.0;770.0;1144.0;1156.0;1144.0;918.0;1056.0;1018.0;1309.0;1056.0;1309.0;1001.0;1018.0;918.0;1244.0;1101.0;1244.0;1244.0;1056.0;1144.0;1044.0;1056.0;1118.0;1101.0;918.0;1044.0;1509.0;1044.0;696.0;796.0;1144.0;1244.0;1520.0;1256.0;1001.0;348.0;1101.0;1244.0;908.0;1492.0;1392.0;1013.0;405.0;305.0;305.0 2 45.0338:[C]([C])[O];57.0695:[C]([C])[C][C];85.1011:[C][C][C][C]([C])[C];86.1045:[C]([C])([C])N([C])[C];90.062:C([C][O])(=N[C])[O];91.0547:[c]1[c][c][c]c([c]1)[C];93.0702:[C]1[C][C]C([C])([C])[C]1;105.0705:[c]1[c][c][c]c([c]1)[C][C];107.0704:[C]1[C]C([C]=[C][C]1[C])=[N];109.1005:[C]1[C][C]C([C])([C][C])[C]1;119.0838:[C]1[C]C([C]=C([C])[C]1[C])=[N];121.1014:[C][C]C1=[C][C][C][C][C]1[C];122.0684:[C]1[C]C([C]=[C][C]1[C])=N[O];131.0705:[c]1[c][c][c]c([c]1)[C][C][C][N];132.0923:[c]1[c][c][c]c([c]1)[C][C]([C])[C];133.086:[C][C]C1=[C]C([C][C][C]1[C])=[N];134.0903:[C][C]C1=[C]C([C][C][C]1[C])=[N];135.0802:[C]1[C][C]2[C][C][C][C][C]2[C]1[O];147.1148:[c]1[c][c][c]c([c]1)[C]([C])[C]([C])[C];148.0841:[C]1[C]C([C]=C([C])[C]1[C])=NO[C];149.0964:[C]1[C][C]2[C]([C])[C][C][C][C]2[C]1[O];149.1319:[C]1[C][C]2[C]([C])[C][C][C]C2([C])[C]1;163.1116:[C][C]C1=[C]C([C][C][C]1[C])=NO[C];175.0963:[c]1[c][c][c]c([c]1)[C]([C][C]N=[C][O])[C];177.1126:[C]1[C]C2=[C]C([C][C]C2([C])[C][C]1)=N[O];207.1378:[c]1[c][c][c]c([c]1)[C]([C][C]N=C([C][O])[O])[C];209.1181:[C][C]C1=[C]C([C][C][C]1[C])=NO[C]C(=[N])[O];219.1226:[c]1[c][c][c]c([c]1)[C]([C][C]N=C([C][O])[O])[C][C];221.1398:[C][C]C1=[C]C([C][C][C]1[C])=NO[C]C(=N[C])[O];222.1589:[C]1[C]C2=[C]C([C][C]C2([C])[C][C]1)=NO[C][C][O];235.1336:[C][C]C1=[C]C([C][C][C]1[C])=NO[C]C(=N[C][C])[O];247.2059:[C]1[C]C(=[C])C([C])([C])[C]2[C][C]C3([C])[C]([C][C][C]3[O])[C]12;248.2081:[C]1[C]C(=[C])C([C])([C])[C]2[C][C]C3([C])[C]([C][C][C]3[O])[C]12;265.165:[C]([C][C]1[C][C]([C])N([C])[C][C]1[C])N=C([C]ON=[C][C])[O];291.232:[C]1[C][C]2[C][C]([C][C]C2([C])[C]1[O])C3([C])[C][C]C([C]=[C]3)=NO[C];292.2352:[C]1[C][C]C([C])([C][C][C]=N[O])[C]2[C][C]C3([C])[C]([C][C][C]3[O])[C]12;309.1873:[c]1[c][c][c]c([c]1)C2([C][C]N=[C][C]ON=[C])[C][C]([C])N([C])[C][C]2[C];315.181:[c]1[c][c][c]c([c]1)C2([C][C]N=C([C]ON=[C])[O])[C][C]([C])[N][C][C]2[C];317.2456:[C]1[C]C2=[C]C([C][C]C2([C])[C]3[C][C]C4([C])[C]([C][C][C]4[O])[C]13)=NO[C];327.2007:[c]1[c][c][c]c([c]1)C2([C][C]N=C([C]ON=[C][C])[O])[C][C]([C])[N][C][C]2[C];335.2577:[C]1[C]C([C]=[C][C]1[C])=NO[C]C(=N[C][C][C]2[C][C]([C])N([C])[C][C]2[C])[O];353.2154:[C]1[C]C2=[C]C([C][C]C2([C])[C]3[C][C]C4([C])[C]([C][C][C]4)[C]13)=NO[C]C(=N[C])[O];447.2596:[c]1[c][c][c]c([c]1)[C][C][C]N=C([C]ON=C2[C][C]C([C])([C]=[C]2)[C]3[C][C]C4([C])[C]([C][C][C]4[O])[C]3)[O];448.2621:[c]1[c][c][c]c([c]1)[C][C][C]N=C([C]ON=C2[C][C]C([C])([C]=[C]2)[C]3[C][C]C4([C])[C]([C][C][C]4[O])[C]3)[O];529.3741:[c]1[c][c][c]c([c]1)[C]([C][C]N=C([C]ON=C2[C][C]C3([C])C([C][C][C]4[C]5[C][C][C]C5([C])[C][C][C]43)=[C]2)[O])[C]([C])[C][N][C];573.4:[c]1[c][c][c]c([c]1)C2([C][C]N=C([C]ON=C3[C][C]C4([C])C([C][C][C]5[C]6[C][C][C](C6([C])[C][C][C]54)[O])=[C]3)[O])[C][C]([C])[N][C][C]2[C];574.4029:[c]1[c][c][c]c([c]1)C2([C][C]N=C([C]ON=C3[C][C]C4([C])C([C][C][C]5[C]6[C][C][C](C6([C])[C][C][C]54)[O])=[C]3)[O])[C][C]([C])[N][C][C]2[C];575.4098:[c]1[c][c][c]c([c]1)C2([C][C]N=C([C]ON=C3[C][C]C4([C])C([C][C][C]5[C]6[C][C][C](C6([C])[C][C][C]54)[O])=[C]3)[O])[C][C]([C])[N][C][C]2[C] 589.4243426199998 CNP0387088 C37H55N3O3 45.0338:[C2H4O]+H+;57.0695:[C4H7+H]+H+;85.1011:[C6H10+2H]+H+;86.1045:[C5H11N]+H+;90.062:[C3H5NO2+2H]+H+;91.0547:[C7H5+H]+H+;93.0702:[C7H10-H]+;105.0705:[C8H7+H]+H+;107.0704:[C7H8N]+H+;109.1005:[C8H12]+H+;119.0838:[C8H10N-H]+;121.1014:[C9H12]+H+;122.0684:[C7H8NO]+;131.0705:[C9H9N]+;132.0923:[C10H11]+H+;133.086:[C9H12N-H]+;134.0903:[C9H12N]+;135.0802:[C9H13O-2H]+;147.1148:[C11H13+H]+H+;148.0841:[C9H12NO-2H]+;149.0964:[C10H15O-2H]+;149.1319:[C11H16]+H+;163.1116:[C10H14NO-H]+;175.0963:[C11H12NO]+H+;177.1126:[C11H14NO]+H+;207.1378:[C12H14NO2+2H]+H+;209.1181:[C11H15N2O2+H]+H+;219.1226:[C13H16NO2]+H+;221.1398:[C12H17N2O2]+;222.1589:[C13H17NO2+2H]+H+;235.1336:[C13H19N2O2]+;247.2059:[C17H26O]+H+;248.2081:[C17H26O+H]+H+;265.165:[C14H24N3O2-H]+;291.232:[C18H26NO2+2H]+H+;292.2352:[C18H27NO2+2H]+H+;309.1873:[C19H25N3O-2H]+;315.181:[C18H24N3O2]+H+;317.2456:[C20H30NO2]+H+;327.2007:[C19H26N3O2-H]+;335.2577:[C19H30N3O2+2H]+H+;353.2154:[C22H31N2O2-2H]+;447.2596:[C28H36N2O3-H]+;448.2621:[C28H36N2O3]+;529.3741:[C34H46N3O2]+H+;573.4:[C36H52N3O3-H]+;574.4029:[C36H52N3O3]+;575.4098:[C36H52N3O3]+H+ UHFFFAOYSA DUWJWUDMHJCAJI 609.6157573069482 45.0338_81.7;57.0695_68.1;85.1011_149.9;86.1045_27.7;90.062_30.4;91.0547_81.7;93.0702_45.4;105.0705_20.0;107.0704_99.9;109.1005_25.9;119.0838_18.2;121.1014_29.5;122.0684_42.2;131.0705_50.0;132.0923_27.2;133.086_635.7;134.0903_40.4;135.0802_59.0;147.1148_18.2;148.0841_20.4;149.0964_68.1;149.1319_21.3;163.1116_59.0;175.0963_24.5;177.1126_331.5;207.1378_18.2;209.1181_40.9;219.1226_25.0;221.1398_86.3;222.1589_18.2;235.1336_35.4;247.2059_635.7;248.2081_149.9;265.165_39.1;291.232_267.9;292.2352_86.3;309.1873_25.4;315.181_26.3;317.2456_25.4;327.2007_19.5;335.2577_122.6;353.2154_21.8;447.2596_140.8;448.2621_30.9;529.3741_29.5;573.4_726.5;574.4029_322.4;575.4098_54.5 48 63 1228 1228_CNP0387088 1.0 0.8079059394611184 InChI=1S/C39H58O4/c1-7-11-29-38-16-14-27-35(4,28(38)15-17-39(29,42)43-31(38)24-26-12-9-8-10-13-26)21-23-37(6)30-25-34(3,32(40)41)19-18-33(30,2)20-22-36(27,37)5/h8-10,12-13,27-31,42H,7,11,14-25H2,1-6H3,(H,40,41)/p-1 1156.0;696.0;1144.0;1592.0;796.0;348.0;448.0;708.0;1044.0;808.0;708.0;1244.0;808.0;1504.0;1256.0;1404.0;1504.0;1256.0;1492.0;1256.0;1144.0;1244.0;1144.0;1056.0;1056.0;1244.0;1756.0;1244.0;696.0;1056.0;708.0;448.0;348.0;348.0 2 45.0338:[C]([C])[O];57.0695:[C]([C])[C][C];71.0855:[C]([C])[C]([C])[C];85.1011:[C][C][C]([C])[C][C];87.0435:[C]([C])([C])C(=O)[O-];91.0547:[c]1[c][c][c]c([c]1)[C];93.0702:[c]1[c][c][c]c([c]1)[C];105.0705:[c]1[c][c][c]c([c]1)[C][C];109.1005:[C]1[C][C]([C])[C][C][C]1[C];119.0515:[c]1[c][c][c]c([c]1)[C][C][O];121.0649:[c]1[c][c][c]c([c]1)[C][C][O];121.1014:[C]1[C]C([C])([C])[C][C][C]1[C];122.0684:[c]1[c][c][c]c([c]1)[C][C][O];132.0923:[c]1[c][c][c]c([c]1)[C][C][C][C];135.0802:[C]1[C][C]([C])[C][C]C1([C])[C]=O;147.0795:[c]1[c][c][c]c([c]1)[C][C]([C][C])[O];148.0841:[c]1[c][c][c]c([c]1)[C][C]([C][C])[O];149.0964:[C]1[C]C([C])([C])[C][C]C1([C])[C]=O;149.1319:[C]1[C]C([C])([C])[C]([C])[C]([C])[C]1[C];163.1116:[C]1[C]C([C])([C][C])[C][C]C1([C])[C]=O;165.0913:[C]1[C][C]([C][C])[C][C]C1([C])C(=O)[O-];207.1378:[C]([C])[C][C]1C2([C][C])[C][C][C]C1([O])O[C]2[C];222.1589:[C]1[C][C]2[C][C][C]([C])[C]([C])[C]2[C]C1([C])C(=O)[O-];247.2059:[C]1[C]C2([C])[C][C][C]([C])C([C])([C][C])[C]2[C]C1([C])[C]=O;248.2081:[C]1[C]C2([C])[C][C][C]([C])C([C])([C][C])[C]2[C]C1([C])[C]=O;291.232:[C]1[C][C]2[C][C]C3([C])[C][C]([C])[C][C]C3([C])[C]2[C]C1([C])C(=O)[O-];292.2352:[C]1[C]C2([C])[C][C]C([C])([C][C])C([C])([C][C])[C]2[C]C1([C])C(=O)[O-];309.1873:[c]1[c][c][c]c([c]1)[C][C]2C34[C][C][C][C]([C])[C]4[C][C]C([C]3[C][C])([O])O2;317.2456:[C]1[C]C2([C])[C][C]C3([C])[C]([C])[C]([C])[C][C]C3([C])[C]2[C]C1([C])C(=O)[O-];323.223:[C]([C])[C][C]1C23[C][C][C]C([C])([C])[C]3[C][C][C]1O[C]2[C]c4[c][c][c][c][c]4;529.3741:[c]1[c][c][c]c([c]1)[C][C]2C34[C][C][C]5C([C])([C][C]C6([C])[C]7[C]C([C])([C][C]C7([C])[C][C]C56[C])C(=O)[O-])[C]4[C][C][C]([C]3)O2;573.4:[c]1[c][c][c]c([c]1)[C][C]2C34[C][C][C]5C([C])([C][C]C6([C])[C]7[C]C([C])([C][C]C7([C])[C][C]C56[C])C(=O)[O-])[C]4[C][C]C([C]3[C][C])([O])O2;574.4029:[c]1[c][c][c]c([c]1)[C][C]2C34[C][C][C]5C([C])([C][C]C6([C])[C]7[C]C([C])([C][C]C7([C])[C][C]C56[C])C(=O)[O-])[C]4[C][C]C([C]3[C][C])([O])O2;575.4098:[c]1[c][c][c]c([c]1)[C][C]2C34[C][C][C]5C([C])([C][C]C6([C])[C]7[C]C([C])([C][C]C7([C])[C][C]C56[C])C(=O)[O-])[C]4[C][C]C([C]3[C][C])([O])O2 589.4262338839101 CNP0042926 C39H57O4- 45.0338:[C2H3O+H]+H+;57.0695:[C4H8]+H+;71.0855:[C5H9+H]+H+;85.1011:[C6H10+2H]+H+;87.0435:[C4H5O2+H]+H+;91.0547:[C7H7]+;93.0702:[C7H7+H]+H+;105.0705:[C8H8]+H+;109.1005:[C8H13]+;119.0515:[C8H8O-H]+;121.0649:[C8H8O]+H+;121.1014:[C9H15-2H]+;122.0684:[C8H8O+H]+H+;132.0923:[C10H10+H]+H+;135.0802:[C9H13O-2H]+;147.0795:[C10H10O]+H+;148.0841:[C10H10O+H]+H+;149.0964:[C10H15O-2H]+;149.1319:[C11H18-H]+;163.1116:[C11H17O-2H]+;165.0913:[C10H14O2-H]+;207.1378:[C13H21O2-2H]+;222.1589:[C14H20O2+H]+H+;247.2059:[C17H27O]+;248.2081:[C17H27O]+H+;291.232:[C19H28O2+2H]+H+;292.2352:[C19H30O2+H]+H+;309.1873:[C21H27O2-2H]+;317.2456:[C21H33O2]+;323.223:[C23H30O]+H+;529.3741:[C36H48O3]+H+;573.4:[C38H54O4-H]+;574.4029:[C38H54O4]+;575.4098:[C38H54O4]+H+ UHFFFAOYSA VYYBGGWZLATOIT 492.5121911173712 45.0338_81.7;57.0695_68.1;71.0855_158.9;85.1011_149.9;87.0435_81.7;91.0547_81.7;93.0702_45.4;105.0705_20.0;109.1005_25.9;119.0515_25.9;121.0649_426.8;121.1014_29.5;122.0684_42.2;132.0923_27.2;135.0802_59.0;147.0795_227.0;148.0841_20.4;149.0964_68.1;149.1319_21.3;163.1116_59.0;165.0913_172.6;207.1378_18.2;222.1589_18.2;247.2059_635.7;248.2081_149.9;291.232_267.9;292.2352_86.3;309.1873_25.4;317.2456_25.4;323.223_21.8;529.3741_29.5;573.4_726.5;574.4029_322.4;575.4098_54.5 34 63 1228 1228_CNP0042926 0.051260294697314863 1.0 InChI=1S/C39H59N3O4/c1-27(2)19-24-35-30(26-45-3)20-22-31(42-39(40)41)14-10-18-34-29(21-23-32(43)15-7-6-13-28-11-4-5-12-28)25-36(38(44)37(34)35)46-33-16-8-9-17-33/h7,15,25,27-28,30-31,33,35,44H,4-6,8-9,11-14,16-17,19-24,26H2,1-3H3,(H4,40,41,42) 348.0;348.0;348.0;448.0;2120.0;1244.0;1001.0;1001.0;796.0;348.0;1144.0;1201.0;2020.0;1244.0;1144.0;1091.0;1056.0;1572.0;1490.0;1101.0;1224.0;1672.0;1144.0;2020.0;1256.0;1056.0;1056.0;1684.0;1044.0;1629.0;1729.0;1156.0;1672.0;2609.0;1920.0;796.0;1920.0;853.0;305.0;348.0 2 45.0335:O([C])[C];57.0698:[C]([C])([C])[C];71.0851:[C][C][C]([C])[C];85.101:[C]1[C][C][C]([C]1)[C];87.0437:[C]([C])O[c][c][O];93.0702:[C]([C][C][C][C][C])=[C];107.0708:[C](C#[C])[C]([C])[N][C]=[N];121.0649:[C](C#[C])[C]([C][C])[N][C]=[N];122.0687:[C](C#[C])[C]([C])[N]C(=[N])[N];123.1162:[C]1[C][C][C]([C]1)[C][C][C]=[C];127.147:[C][C][C][C][C][C][C]([C])[C];135.0808:[C](C#[C])[C][C][C][C][C]O[C];147.0806:[C]([C][C][C])=[C]C([C][C][c][c])=O;148.0837:[C](C#[C])[C]([C][C][C])[N]C(=[N])[N];149.0964:[C](C#[C])[C]([C][C][C])[N]C(=[N])[N];149.1323:[C]1[C][C][C]([C]1)[C][C][C]=[C][C][C];163.1119:[C](C#[C])[C]([C][C][C][C])[N]C(=[N])[N];165.0914:[C]1[C][C][C]([C]1)Oc([c][c][C])[c][O];167.1065:[C]([C])[C]([C][C][C][C]O[C])[N][C]=[N];177.1119:[C](C#[C])[C]([C][C][C][C]O[C])[N][C]=[N];191.144:[C]1[C][C][C]([C]1)[C][C][C]=[C]C([C][C][c])=O;209.121:[C]1[C][C][C]([C]1)Oc([c][c][C][C][C]=O)[c][O];221.1392:[C](C#[C])[C]([C][C][C]([C]O[C])[C][C])[N]C(=[N])[N];239.1461:[C]([C][C][C]([C][C])[C][C])=[C]C([C][C]c([c])[c]C#[C])=O;245.1883:[C](C#[C])[C]([C][C][C]([C])[C][C][C][C]([C])[C])[N]C(=[N])[N];247.2051:[C](C#[C])[C]([C][C][C]([C])[C][C][C][C]([C])[C])[N]C(=[N])[N];248.21:[C](C#[C])[C]([C][C][C]([C])[C][C][C][C]([C])[C])[N]C(=[N])[N];273.2215:[C]1C#C[c][c][C]([C][C][C]([C])[C])[C]([C][C][C]1[N]C(=[N])[N])[C];283.1732:[C]1[C][C][C]([C]1)Oc2[c][c]c(C#[C])c([C][C][C][C]([C])[C])c2[O];291.2324:[C]1C#C[c]c([C]([C][C][C]([C])[C])[C]([C][C][C]1[N])[C]O[C])[c][O];292.2338:[C]1C#C[c]c([C]([C][C][C]([C])[C])[C]([C][C][C]1[N])[C]O[C])[c][O];309.1905:[C]1[C][C][C]([C]1)[C][C][C]=[C]C([C][C]c2[c][c]c([c]c2C#C[C])[O])=O;317.2488:[C]1C#Cc([c])[c][C]([C][C][C]([C])[C])[C]([C][C][C]1[N]C(=[N])[N])[C]O[C];335.2571:[C]1[C][C][C]([C]1)O[c]c(c([c][C])[C]([C][C][C]([C])[C])[C]([C][C])[C]O[C])[O];336.2579:[C]1[C][C][C]([C]1)[C][C][C]=[C]C([C][C]c([c])c(C#[C])[c][C][C][C][C]([C])[C])=O;353.2135:[C]1[C][C][C]([C]1)[C][C][C]=[C]C([C][C]c2[c]c(c([c][c]2)[O])O[C]3[C][C][C][C]3)=O;379.285:[C]1[C][C][C]([C]1)O[c]c([c][C]([C][C][C]([C])[C])[C]([C][C][C][N]C(=[N])[N])[C]O[C])[O];491.2851:[C]1[C][C][C]([C]1)Oc2[c]c([C][C][C]=O)c3C#C[C][C]([C][C][C]([C]O[C])[C]([C][C][C]([C])[C])c3c2[O])[N][C]=[N];617.4259:[C]1[C][C][C]([C]1)[C][C][C]=[C]C([C][C]c2[c]c(c(c3c2C#C[C][C]([C][C][C]([C]O[C])[C]3[C][C][C]([C])[C])[N][C]=[N])[O])O[C]4[C][C][C][C]4)=O;618.4279:[C]1[C][C][C]([C]1)[C][C][C]=[C]C([C][C]c2[c]c(c(c3c2C#C[C][C]([C][C][C]([C]O[C])[C]3[C][C][C][C])[N]C(=[N])[N])[O])O[C]4[C][C][C][C]4)=O 633.4505573680001 CNP0423597 C39H59N3O4 45.0335:[C2H5O]+;57.0698:[C4H9]+;71.0851:[C5H11]+;85.101:[C6H11+H]+H+;87.0437:[C4H4O2+2H]+H+;93.0702:[C7H11-2H]+;107.0708:[C6H6N2]+H+;121.0649:[C7H8N2]+H+;122.0687:[C6H9N3-H]+;123.1162:[C9H15]+;127.147:[C9H17+H]+H+;135.0808:[C9H13O-2H]+;147.0806:[C10H12O-H]+;148.0837:[C8H12N3-2H]+;149.0964:[C8H12N3-H]+;149.1323:[C11H17]+;163.1119:[C9H13N3]+;165.0914:[C10H13O2]+;167.1065:[C9H14N2O]+H+;177.1119:[C10H14N2O-H]+;191.144:[C13H19O]+;209.121:[C12H15O3+H]+H+;221.1392:[C12H20N3O-H]+;239.1461:[C17H20O-H]+;245.1883:[C15H25N3-2H]+;247.2051:[C15H25N3]+;248.21:[C15H25N3]+H+;273.2215:[C17H25N3+H]+H+;283.1732:[C19H23O2]+;291.2324:[C18H27NO2+H]+H+;292.2338:[C18H27NO2+2H]+H+;309.1905:[C21H23O2+H]+H+;317.2488:[C19H29N3O+H]+H+;335.2571:[C21H32O3+2H]+H+;336.2579:[C24H32O]+;353.2135:[C23H30O3-H]+;379.285:[C21H37N3O3]+;491.2851:[C30H41N2O4-2H]+;617.4259:[C39H56N2O4]+H+;618.4279:[C38H56N3O4]+ UHFFFAOYSA LTFHJSMCJZTLTP 404.29656910458544 45.0335_99.9;57.0698_31.1;71.0851_183.2;85.101_177.6;87.0437_122.1;93.0702_55.5;107.0708_61.1;121.0649_316.4;122.0687_30.5;123.1162_33.3;127.147_38.9;135.0808_99.9;147.0806_233.1;148.0837_32.7;149.0964_77.7;149.1323_45.5;163.1119_83.3;165.0914_199.8;167.1065_28.3;177.1119_227.6;191.144_33.9;209.121_33.3;221.1392_94.4;239.1461_27.2;245.1883_23.9;247.2051_832.5;248.21_122.1;273.2215_45.5;283.1732_47.2;291.2324_405.2;292.2338_94.4;309.1905_38.3;317.2488_43.8;335.2571_38.9;336.2579_33.9;353.2135_25.0;379.285_23.9;491.2851_31.1;617.4259_449.6;618.4279_116.6 40 55 1235 1235_CNP0423597 1.0 0.9944809776060434 InChI=1S/C40H59NO5/c1-29(2)12-9-13-30(3)14-10-17-34(37(44)20-19-32-15-7-6-8-16-32)35-22-24-40(38(35)45)36(18-11-27-42)33(31(4)28-43)21-23-39(40,46)25-26-41-5/h6-8,10,12,14-17,28,35-38,41-42,44-46H,3,9,11,13,18-27H2,1-2,4-5H3 348.0;448.0;448.0;448.0;448.0;348.0;796.0;1144.0;1044.0;612.0;348.0;960.0;960.0;1060.0;612.0;796.0;896.0;796.0;696.0;1044.0;1144.0;796.0;1044.0;1144.0;1244.0;1044.0;1144.0;1101.0;1244.0;796.0;1001.0;1144.0;1244.0;1044.0;1144.0;696.0;1160.0;796.0;405.0;305.0 2 45.0335:[C]([C])[O];57.0698:C([C])([C])=[C];71.0851:[C]([C])=C([C])[C];85.101:[C]([C][C])=C([C])[C];93.0702:[c]1[c][c][c]c([c]1)[C];105.0704:[c]1[c][c][c]c([c]1)[C][C];119.0864:[C]([C][C]C(=[C])[C]=[C])=[C][C];121.0649:[C]([C])[C]C([C])=C([C])[C]=O;122.0687:[C]([C])[C]C([C])=C([C])[C]=O;123.1162:[C]([C][C]C(=[C])[C])=C([C])[C];135.0808:[c]1[c][c][c]c([c]1)[C][C][C][O];147.0806:[c]1[c][c][c]c([c]1)[C][C][C]([C])[O];148.0837:[c]1[c][c][c]c([c]1)[C][C][C]([C])[O];149.0964:[c]1[c][c][c]c([c]1)[C][C][C]([C])[O];149.1323:[C]([C][C]C(=[C])[C]=[C][C])=C([C])[C];159.1172:[C]([C][C]C(=[C])[C]=[C][C]=[C])=C([C])[C];163.1119:[c]1[c][c][c]c([c]1)[C][C][C]([C]=[C])[O];167.1065:[C]([C][C][O])[C]C([C][C])=C([C])[C]=O;191.144:[C]([C][C]C(=[C])[C]=[C][C]=[C][C][O])=C([C])[C];209.121:[C]([C][C][O])[C]1C([C][C][C]([C]1)[O])=C([C])[C]=O;221.1392:[C]1[C]C(=C([C])[C]=O)[C]([C])[C]C1([C][C][N][C])[O];239.1461:[c]1[c][c][c]c([c]1)[C][C][C]([C]=[C][C]=[C]C(=[C])[C][C])[O];245.1883:[C]([C][C]C(=[C])[C]=[C][C]=C([C][C][C])[C]([C])[O])=C([C])[C];247.2051:[C]([C][C]C(=[C])[C]=[C][C]=C([C][C][C])[C]([C])[O])=C([C])[C];248.21:[C]([C][C]C(=[C])[C]=[C][C]=C([C][C][C])[C]([C])[O])=C([C])[C];253.1417:[C]([C][C][O])[C]1C([C][C]C([C])([C]1[C][O])[O])=C([C])[C]=O;255.159:[C]([C][C][O])[C]1C([C][C]C([C])([C]1[C][O])[O])=C([C])[C]=O;265.1661:[C]([C][C][O])[C]1C([C][C]C([C][C][N])([C]1[C])[O])=C([C])[C]=O;273.2215:[C]([C][C][O])[C]C1([C][C][C][C]1[O])C([C][C])([C][C][N][C])[O];279.1581:[C]([C][C][O])[C]1C([C][C][C](C21[C][C][C][C]2[O])[O])=C([C])[C]=O;283.1732:[C]([C][C][O])[C]1C([C][C]C([C][C][N])([C]1[C][O])[O])=C([C])[C]=O;291.2324:[C]([C][C]C(=[C])[C]=[C][C]=C([C]([C][C])[C][O])[C]([C][C])[O])=C([C])[C];292.2338:[C]([C][C]C(=[C])[C]=[C][C]=C([C]([C][C])[C][O])[C]([C][C])[O])=C([C])[C];309.1905:[c]1[c][c][c]c([c]1)[C][C][C](C(=[C][C]=[C]C(=[C])[C])[C]2[C][C][C][C]2[O])[O];317.2488:[C]([C][C]C(=[C])[C]=[C][C]=[C][C]1[C][C][C]([C][C][C][C][O])[C]1[O])=C([C])[C];336.2579:[c]1[c][c][c]c([c]1)[C][C][C](C(=[C][C]=[C]C(=[C])[C][C][C]=C([C])[C])[C][C][C])[O];379.285:[C]([C])=[C][C]1[C][C]C2([C]([C][C][C][O])C([C][C]C2([C][C][N][C])[O])=C([C])[C]=O)[C]1[O];491.2851:[c]1[c][c][c]c([c]1)[C][C][C](C(=[C][C]=[C][C]=[C])[C]2[C][C]C3([C]([C][C][C][O])C([C][C][C]3[O])=C([C])[C]=O)[C]2[O])[O];617.4259:[c]1[c][c][c]c([c]1)[C][C][C](C(=[C][C]=[C]C(=[C])[C][C][C]=C([C])[C])[C]2[C][C]C3([C]([C][C][C][O])C([C][C]C3([C][C][N])[O])=C([C])[C]=O)[C]2[O])[O];618.4279:[c]1[c][c][c]c([c]1)[C][C][C](C(=[C][C]=[C]C(=[C])[C][C][C]=C([C])[C])[C]2[C][C]C3([C]([C][C][C][O])C([C][C]C3([C][C][N])[O])=C([C])[C]=O)[C]2[O])[O] 633.4393239880001 CNP0367291 C40H59NO5 45.0335:[C2H5O]+;57.0698:[C4H7+H]+H+;71.0851:[C5H9+H]+H+;85.101:[C6H11+H]+H+;93.0702:[C7H7+H]+H+;105.0704:[C8H9]+;119.0864:[C9H12-H]+;121.0649:[C8H10O-H]+;122.0687:[C8H10O]+;123.1162:[C9H14]+H+;135.0808:[C9H11O]+;147.0806:[C10H11O]+;148.0837:[C10H11O]+H+;149.0964:[C10H11O+H]+H+;149.1323:[C11H16]+H+;159.1172:[C12H16-H]+;163.1119:[C11H12O+2H]+H+;167.1065:[C10H16O2-H]+;191.144:[C13H18O]+H+;209.121:[C12H17O3]+;221.1392:[C13H20NO2-H]+;239.1461:[C17H20O-H]+;245.1883:[C17H25O]+;247.2051:[C17H25O+H]+H+;248.21:[C17H25O+2H]+H+;253.1417:[C14H21O4]+;255.159:[C14H21O4+H]+H+;265.1661:[C15H24NO3-H]+;273.2215:[C15H28NO3+2H]+H+;279.1581:[C16H24O4-H]+;283.1732:[C15H24NO4]+H+;291.2324:[C19H29O2+H]+H+;292.2338:[C19H29O2+2H]+H+;309.1905:[C21H25O2]+;317.2488:[C21H31O2+H]+H+;336.2579:[C24H32O]+;379.285:[C22H34NO4+2H]+H+;491.2851:[C31H40O5-H]+;617.4259:[C39H56NO5-H]+;618.4279:[C39H56NO5]+ UHFFFAOYSA MKOPDDSKRCCERF 402.0652472858974 45.0335_99.9;57.0698_31.1;71.0851_183.2;85.101_177.6;93.0702_55.5;105.0704_23.3;119.0864_46.6;121.0649_316.4;122.0687_30.5;123.1162_33.3;135.0808_99.9;147.0806_233.1;148.0837_32.7;149.0964_77.7;149.1323_45.5;159.1172_25.0;163.1119_83.3;167.1065_28.3;191.144_33.9;209.121_33.3;221.1392_94.4;239.1461_27.2;245.1883_23.9;247.2051_832.5;248.21_122.1;253.1417_38.3;255.159_32.2;265.1661_61.1;273.2215_45.5;279.1581_24.4;283.1732_47.2;291.2324_405.2;292.2338_94.4;309.1905_38.3;317.2488_43.8;336.2579_33.9;379.285_23.9;491.2851_31.1;617.4259_449.6;618.4279_116.6 40 55 1235 1235_CNP0367291 0.05557124300624126 0.988502662996788 InChI=1S/C40H59NO5/c1-10-11-24(19-29(43)35-37(4,5)46-35)33-28-12-13-32-38(6)20-27(25-16-23(22-41-9)17-26(42)18-25)34(45)36(2,3)31(38)14-15-39(32,7)40(28,8)21-30(33)44/h16-18,24,27,29,31-32,35,41-43H,10-15,19-22H2,1-9H3 696.0;696.0;696.0;1492.0;696.0;896.0;1572.0;1856.0;1044.0;653.0;1492.0;1592.0;1056.0;1156.0;1256.0;1201.0;1244.0;796.0;1044.0;1044.0;1920.0;1408.0;1156.0;1539.0;1044.0;1408.0;796.0;1044.0;1144.0;1244.0;1256.0;1056.0;696.0;1144.0;1492.0;2120.0;1508.0;1144.0;1244.0;1101.0;1256.0;1756.0;2184.0;405.0;305.0 2 45.0335:[C]([C])[O];57.0698:[C]([C])[C][C];71.0851:[C]([C])[C][C][C];85.101:[C][C][C][C]([C])[C];87.0437:[C]1([C][O])[C]([C])O1;89.0595:[C]1([C][O])[C]([C])O1;107.0708:c([c][c][c])([c])[C][N][C];119.0864:[C]1[C][C]C([C])([C])[C]([C])[C]1;121.0649:[C][C]C1=[C]C([C][C]1[C])=O;122.0687:c1([c][c][c]c([c]1)[O])[C][N];123.1162:[C][C][C]([C]([C])[C])[C]([C])[C];127.147:[C][C][C]([C]([C])[C])[C]([C])[C];131.0696:c1([c]c([c][c][c]1)[C])[C][N][C];133.0855:c1([c]c([c][c][c]1)[C])[C][N][C];134.0909:c1([c]c([c][c][c]1)[C])[C][N][C];135.0808:c1([c]c([c]c([c]1)[O])[C][C])[C];147.0806:[C]([C])[C][C]C1=[C][C]([C])[C]C1=O;148.0837:c1([c]c([c]c([c]1)[O])[C])[C][N][C];149.0964:[C]([C])[C][C]C1=[C][C]([C])[C]C1=O;163.1119:[C]([C])[C][C]C1=C([C])[C]([C])[C]C1=O;165.0914:c([c])([c][c][O])[C]([C])C([C]([C])[C])=O;167.1065:[C]([C])[C]([C][C]([C]1C([C])([C])O1)[O])[C];175.0972:c1([c]c([c][c][c]1)[C]([C])[C]=O)[C][N][C];177.1119:c1([c]c([c]c([c]1)[O])[C]([C])[C])[C][N][C];191.144:[C]([C])[C][C]([C])C1=C([C][C])[C]([C])[C]C1=O;209.121:[C]([C])[C]([C][C]([C]1C([C])([C])O1)[O])[C]C([C])=O;221.1392:c1([c]c([c]c([c]1)[O])[C]C([C]([C])[C])=O)[C][N][C];245.1883:[C]([C])[C][C]C1=C2[C][C][C]C([C])([C][C])C2([C])[C]C1=O;247.2051:[C]([C])[C][C]C1=C2[C][C][C]C([C])([C][C])C2([C])[C]C1=O;248.21:[C]([C])[C][C]C1=C2[C][C][C]C([C])([C][C])C2([C])[C]C1=O;253.1417:c1([c]c([c][c][c]1)[C]2[C][C]([C])[C]C([C])([C])C2=O)[C][N][C];255.159:c1([c]c([c][c][c]1)[C]2[C][C]([C])[C]C([C])([C])C2=O)[C][N][C];265.1661:[C]([C])[C][C]([C][C]([C]1C([C])([C])O1)[O])C2=[C][C]([C])[C]C2=O;273.2215:[C]1[C]C2=[C]C([C]C2([C])C3([C])[C][C][C]([C]([C])[C])[C]([C])[C]13)=O;275.2383:[C][C][C]([C]([C])[C])[C]([C])[C][C]c1[c]c([c]c([c]1)[O])[C][N][C];283.1732:[C]1[C][C]2C([C])([C])C([C]([C]C2([C])[C][C]1[C])c([c])[c]c([c])[O])=O;289.2526:[C]1[C][C]C([C])([C])C2([C])[C][C][C]3C([C])([C])C([C][C]C3([C])[C]12)=O;291.2324:[C]([C])[C][C]([C][C][O])C1=C2[C][C][C]C([C])([C][C])C2([C])[C]C1=O;292.2338:[C]([C])[C][C]([C][C][O])C1=C2[C][C][C]C([C])([C][C])C2([C])[C]C1=O;309.1905:[C]1[C][C]2C([C])([C])C([C]([C]C2([C])[C][C]1[C])c3[c]c([c]c([c]3)[O])[C])=O;317.2488:[C]([C])[C][C]([C][C][C]1C([C])([C])O1)C2=C3[C][C][C][C]([C])C3([C])[C]C2=O;335.2571:[C]([C])[C][C]([C][C]([C]1C([C])([C])O1)[O])C2=C([C])C([C])([C]C2=O)[C]([C])[C][C];379.285:[C]1[C][C][C]([C])C2([C])[C][C][C]3C([C])([C])C([C]([C]C3([C])[C]12)c([c]c([c])[C][N][C])[c])=O;617.4259:[C]([C])[C][C]([C][C]([C]1C([C])([C])O1)[O])C2=C3[C][C][C]4C5([C])[C][C](c6[c]c([c]c([c]6)[O])[C][N])C(C([C])([C])[C]5[C][C]C4([C])C3([C])[C]C2=O)=O;618.4279:[C]([C])[C][C]([C][C]([C]1C([C])([C])O1)[O])C2=C3[C][C][C]4C5([C])[C][C](c6[c]c([c]c([c]6)[O])[C][N])C(C([C])([C])[C]5[C][C]C4([C])C3([C])[C]C2=O)=O 633.4393239880001 CNP0088525 C40H59NO5 45.0335:[C2H4O]+H+;57.0698:[C4H8]+H+;71.0851:[C5H10]+H+;85.101:[C6H11+H]+H+;87.0437:[C4H6O2]+H+;89.0595:[C4H6O2+2H]+H+;107.0708:[C7H9N]+;119.0864:[C9H13-2H]+;121.0649:[C8H9O]+;122.0687:[C7H7NO]+H+;123.1162:[C9H16-H]+;127.147:[C9H16+2H]+H+;131.0696:[C9H9N]+;133.0855:[C9H9N+H]+H+;134.0909:[C9H9N+2H]+H+;135.0808:[C9H8O+2H]+H+;147.0806:[C10H13O-2H]+;148.0837:[C9H11NO-H]+;149.0964:[C10H13O]+;163.1119:[C11H15O]+;165.0914:[C10H12O2]+H+;167.1065:[C10H16O2-H]+;175.0972:[C11H11NO+H]+H+;177.1119:[C11H13NO+H]+H+;191.144:[C13H19O]+;209.121:[C12H18O3-H]+;221.1392:[C13H17NO2+H]+H+;245.1883:[C17H25O]+;247.2051:[C17H25O+H]+H+;248.21:[C17H25O+2H]+H+;253.1417:[C17H21NO-2H]+;255.159:[C17H21NO]+;265.1661:[C16H24O3]+H+;273.2215:[C19H27O+H]+H+;275.2383:[C18H27NO+H]+H+;283.1732:[C19H25O2-2H]+;289.2526:[C20H30O+2H]+H+;291.2324:[C19H29O2+H]+H+;292.2338:[C19H29O2+2H]+H+;309.1905:[C21H26O2-H]+;317.2488:[C21H30O2+2H]+H+;335.2571:[C21H33O3+H]+H+;379.285:[C26H37NO]+;617.4259:[C39H56NO5-H]+;618.4279:[C39H56NO5]+ UHFFFAOYSA IYKCSOQTSCFFEY 399.6482352003476 45.0335_99.9;57.0698_31.1;71.0851_183.2;85.101_177.6;87.0437_122.1;89.0595_999.0;107.0708_61.1;119.0864_46.6;121.0649_316.4;122.0687_30.5;123.1162_33.3;127.147_38.9;131.0696_36.6;133.0855_721.5;134.0909_36.6;135.0808_99.9;147.0806_233.1;148.0837_32.7;149.0964_77.7;163.1119_83.3;165.0914_199.8;167.1065_28.3;175.0972_32.7;177.1119_227.6;191.144_33.9;209.121_33.3;221.1392_94.4;245.1883_23.9;247.2051_832.5;248.21_122.1;253.1417_38.3;255.159_32.2;265.1661_61.1;273.2215_45.5;275.2383_27.2;283.1732_47.2;289.2526_28.9;291.2324_405.2;292.2338_94.4;309.1905_38.3;317.2488_43.8;335.2571_38.9;379.285_23.9;617.4259_449.6;618.4279_116.6 45 55 1235 1235_CNP0088525 0.05043311976802248 0.9743786672027932 InChI=1S/C40H59NO5/c1-9-28(4)23-29(5)14-10-11-15-38(44)35(24-32-17-19-33(42)20-18-32)41(8)36-26-40(46-39(36)45)22-21-30(6)34(25-40)31(7)37(43)16-12-13-27(2)3/h10,13-14,17-20,26,28-29,31,34-35,38,42,44H,6,9,11-12,15-16,21-25H2,1-5,7-8H3 696.0;348.0;348.0;448.0;1592.0;1056.0;1420.0;1256.0;653.0;753.0;796.0;448.0;1244.0;1256.0;753.0;1056.0;1539.0;1044.0;653.0;853.0;1044.0;1244.0;796.0;1144.0;753.0;972.0;1072.0;1244.0;1508.0;1629.0;1529.0;1256.0;1225.0;1213.0;853.0;1056.0;610.0;1044.0;1144.0;405.0;305.0 2 45.0335:[C]([C])[O];57.0698:[C]([C])[C][C];71.0851:[C]([C])[C]([C])[C];85.101:[C]([C][C])=C([C])[C];87.0437:[C]([C])([C])O[C]=O;93.0702:[C]1[C]C(=[C])[C][C][C]1;105.0704:[C]1[C]C(=[C])[C][C][C]1[C];119.0864:[C]1[C]C(=[C])[C]([C][C]1)[C][C];121.0649:[c]1[c]c([c][c]c1[O])[C][C];122.0687:[c]1[c]c([c][c]c1[O])[C][C];123.1162:[C][C]=[C][C]([C])[C][C]([C])[C];127.147:[C]([C])[C]([C])[C][C]([C])[C]=[C];135.0808:[C]([C])C([C]([C])[C]C(=[C])[C])=O;147.0806:[C]1[C]C(=[C])[C]([C][C]1)[C]([C])[C]=O;148.0837:[c]1[c]c([c][c]c1[O])[C][C][N][C];149.0964:[C]1[C]C(=[C])[C]([C][C]1)[C]([C])[C]=O;149.1323:[C]([C][C][C][C]([C])[C][C])=C([C])[C];163.1119:[C]([C][C]C([C]([C])[C][C]=[C])=O)=[C][C];165.0914:[c]1[c]c([c][c]c1[O])[C][C][C]([C])[O];167.1065:[c]1[c]c([c][c]c1[O])[C][C][C]([C])[O];175.0972:[c]1[c]c([c][c]c1[O])[C][C]N([C])[C]=[C];177.1119:[c]1[c]c([c][c]c1[O])[C][C]N([C])[C]=[C];191.144:[C]([C][C]C([C]([C])[C]C(=[C])[C])=O)=C([C])[C];209.121:[C]1[C]C(=[C])[C]([C][C]1O[C]=O)[C]([C])C([C])=O;221.1392:[C]1[C]C(=[C])[C]([C]C12[C]=C(C(=O)O2)[N][C])[C][C];245.1883:[C]([C][C]C([C]([C])[C]1[C][C]([C][C]C1=[C])[C])=O)=C([C])[C];247.2051:[C]([C][C]C([C]([C])[C]1[C][C]([C][C]C1=[C])[C])=O)=C([C])[C];248.21:[C]([C])[C]([C])[C][C]([C])[C]=[C][C][C][C]([C]N([C])[C]=[C])[O];265.1661:[C]([C][C]C([C]([C])[C]1[C][C]([C][C][C]1)O[C]=O)=O)=C([C])[C];273.2215:[C]([C])[C]([C])[C][C]([C])[C]=[C][C][C][C]([C][C]c([c][c])[c][c])[O];275.2383:[C]([C])[C]([C])[C][C]([C])[C]=[C][C][C][C]([C][C]c([c][c])[c][c])[O];279.1581:[C]([C])[C]([C]([C]c1[c][c]c([c][c]1)[O])N([C])C(=[C])C(=O)[O])[O];283.1732:[C]([C][C]C([C]([C])[C]1[C][C]([C][C]C1=[C])[C]=[C][C]=O)=O)=C([C])[C];289.2526:[C]([C][C]C([C]([C])[C]1[C][C]([C][C]C1=[C])[C]=[C][N][C])=O)=C([C])[C];291.2324:[C]([C]=[C][C]([C])[C][C]([C])[C])[C][C]([C][C]c1[c][c]c([c][c]1)[O])[O];292.2338:[C]([C])[C]([C])[C][C]([C])[C]=[C][C][C][C]([C]([C])N([C])C(=[C])[C]=O)[O];317.2488:[C]([C])[C]([C])[C][C]([C])[C]=[C][C][C][C]([C]([C]c1[c][c]c([c][c]1)[O])[N])[O];335.2571:[C]([C])[C]([C])[C][C]([C])[C]=[C][C][C][C]([C]([C])N([C])C1=[C][C]([C])OC1=O)[O];336.2579:[C]([C])[C]([C])[C][C]([C])[C]=[C][C][C][C]([C]([C])N([C])C1=[C][C]([C])OC1=O)[O];617.4259:[C]([C])[C]([C])[C][C]([C])[C]=[C][C][C][C]([C]([C]c1[c][c]c([c][c]1)[O])[N]C2=[C]C3([C][C]C(=[C])[C]([C]3)[C]([C])C([C][C][C]=C([C])[C])=O)OC2=O)[O];618.4279:[C]([C])[C]([C])[C][C]([C])[C]=[C][C][C][C]([C]([C]c1[c][c]c([c][c]1)[O])[N]C2=[C]C3([C][C]C(=[C])[C]([C]3)[C]([C])C([C][C][C]=C([C])[C])=O)OC2=O)[O] 633.4393239880001 CNP0396875 C40H59NO5 45.0335:[C2H4O]+H+;57.0698:[C4H9]+;71.0851:[C5H11]+;85.101:[C6H11+H]+H+;87.0437:[C4H4O2+2H]+H+;93.0702:[C7H9]+;105.0704:[C8H10-H]+;119.0864:[C9H13-2H]+;121.0649:[C8H8O]+H+;122.0687:[C8H8O+H]+H+;123.1162:[C9H16-H]+;127.147:[C9H17+H]+H+;135.0808:[C9H13O-2H]+;147.0806:[C10H13O-2H]+;148.0837:[C9H11NO-H]+;149.0964:[C10H13O]+;149.1323:[C11H18-H]+;163.1119:[C11H15O]+;165.0914:[C10H12O2]+H+;167.1065:[C10H12O2+2H]+H+;175.0972:[C11H12NO]+H+;177.1119:[C11H12NO+2H]+H+;191.144:[C13H20O-H]+;209.121:[C12H15O3+H]+H+;221.1392:[C13H17NO2+H]+H+;245.1883:[C17H25O]+;247.2051:[C17H25O+H]+H+;248.21:[C16H28NO-2H]+;265.1661:[C16H22O3+2H]+H+;273.2215:[C19H30O-H]+;275.2383:[C19H30O]+H+;279.1581:[C15H18NO4+2H]+H+;283.1732:[C19H25O2-2H]+;289.2526:[C19H28NO+2H]+H+;291.2324:[C19H28O2+2H]+H+;292.2338:[C18H30NO2]+;317.2488:[C20H31NO2]+;335.2571:[C20H32NO3]+H+;336.2579:[C20H32NO3+H]+H+;617.4259:[C39H56NO5-H]+;618.4279:[C39H56NO5]+ UHFFFAOYSA VIDGNJPCBMOYMK 393.9379521587879 45.0335_99.9;57.0698_31.1;71.0851_183.2;85.101_177.6;87.0437_122.1;93.0702_55.5;105.0704_23.3;119.0864_46.6;121.0649_316.4;122.0687_30.5;123.1162_33.3;127.147_38.9;135.0808_99.9;147.0806_233.1;148.0837_32.7;149.0964_77.7;149.1323_45.5;163.1119_83.3;165.0914_199.8;167.1065_28.3;175.0972_32.7;177.1119_227.6;191.144_33.9;209.121_33.3;221.1392_94.4;245.1883_23.9;247.2051_832.5;248.21_122.1;265.1661_61.1;273.2215_45.5;275.2383_27.2;279.1581_24.4;283.1732_47.2;289.2526_28.9;291.2324_405.2;292.2338_94.4;317.2488_43.8;335.2571_38.9;336.2579_33.9;617.4259_449.6;618.4279_116.6 41 55 1235 1235_CNP0396875 0.049808838945004576 0.973008510773102 InChI=1S/C39H59N3O4/c1-26-15-17-29-24-30(19-20-42-39(40)41)35(25-45-2)37(33(29)21-26)34-22-28(23-36(38(34)44)46-32-13-7-8-14-32)16-18-31(43)12-6-5-11-27-9-3-4-10-27/h6,12,22-24,26-27,30,32-33,35,37,44H,3-5,7-11,13-21,25H2,1-2H3,(H4,40,41,42) 348.0;696.0;448.0;448.0;2120.0;1044.0;1244.0;1244.0;1144.0;348.0;1244.0;1672.0;1572.0;1244.0;1001.0;1244.0;1572.0;1672.0;796.0;1672.0;1144.0;808.0;708.0;808.0;2020.0;1684.0;1056.0;1224.0;1324.0;1244.0;1672.0;1044.0;853.0;305.0;348.0 2 45.0335:O([C])[C];57.0698:[C]([C])([C])[C];71.0851:[C]1[C][C][C][C]1;85.101:[C]1[C][C][C]([C]1)[C];87.0437:[C]([C])O[c][c][O];93.0702:[C]1[C][C][C][C]C1=[C];119.0864:[C]1[C][C]([C])[C][C]C1=[C][C];121.0649:[C]([C][C][C][C][C])=[C][C]=O;122.0687:[C]([C][C][C][C][C])=[C][C]=O;123.1162:[C]1[C][C][C]([C]1)[C][C][C]=[C];135.0808:[C]([C][C][C]([C])[C][C])=[C][C]=O;147.0806:[C]([C][C])=[C]C([C][C]c([c])[c])=O;148.0837:[C]([C][C])=[C]C([C][C]c([c])[c])=O;149.0964:[C]([C][C][C]([C])[C][C])=[C]C([C])=O;149.1323:[C]1[C][C]([C])[C][C]C1=[C][C][C][C];163.1119:[C]([C][C][C]([C])[C][C])=[C]C([C][C])=O;165.0914:[C]1[C][C][C]([C]1)Oc([c][c][C])[c][O];167.1065:[C]1[C][C][C]([C]1)Oc([c][c][C])[c][O];191.144:[C]1[C][C]([C])[C][C]2C1=[C][C][C]([C]O[C])[C]2;209.121:[C]1[C][C][C]([C]1)Oc([c][c][C][C][C]=O)[c][O];221.1392:[C]([C][C]1[C]=C([C])[C][C][C]1[C]O[C])[N]C(=[N])[N];245.1883:[C]1[C][C]([C])[C][C]2C1=[C][C]([C][C][N]C(=[N])[N])[C]([C])[C]2;247.2051:[C]1[C][C]([C])[C][C]2C1=[C][C]([C][C][N]C(=[N])[N])[C]([C])[C]2;248.21:[C]1[C][C]([C])[C][C]2C1=[C][C]([C][C][N]C(=[N])[N])[C]([C])[C]2;265.1661:[C]([C][C]1[C]=C([C])[C][C]([c][c][O])[C]1[C]O[C])[N]C(=[N])[N];273.2215:[C]1[C][C]([C])[C][C]2C1=[C][C]([C][C][N]C(=[N])[N])[C]([C])[C]2[c][c];283.1732:[C]1[C][C][C]([C]1)[C][C][C]=[C]C([C][C]c2[c]c([C])c([c][c]2)[O])=O;291.2324:[C]1[C][C]([C])[C][C]2C1=[C][C]([C][C][N]C(=[N])[N])[C]([C]O[C])[C]2[c];292.2338:[C]1[C][C]([C])[C][C]2C1=[C][C]([C][C][N]C(=[N])[N])[C]([C]O[C])[C]2[c];309.1905:[C]1[C][C][C]([C]1)Oc2[c]c([C])[c]c([C][C]3[C][C]([C])[C][C]C3=[C])c2[O];317.2488:[C]1[C][C]([C])[C][C]2C1=[C][C]([C][C][N]C(=[N])[N])[C]([C]O[C])[C]2[c][c][c];353.2135:[C]1[C][C][C]([C]1)Oc2[c]c([C][C][C]=O)[c]c([C][C]3[C][C]([C])[C][C]C3=[C])c2[O];491.2851:[C]1[C][C][C]([C]1)Oc2[c]c([C][C][C]=O)[c]c([C]3[C]4[C][C]([C])[C][C]C4=[C][C]([C][C][N][C]=[N])[C]3[C]O[C])c2[O];617.4259:[C]1[C][C][C]([C]1)[C][C][C]=[C]C([C][C]c2[c]c([C]3[C]4[C][C]([C])[C][C]C4=[C][C]([C][C][N][C]=[N])[C]3[C]O[C])c(c([c]2)O[C]5[C][C][C][C]5)[O])=O;618.4279:[C]1[C][C][C]([C]1)[C][C][C]=[C]C([C][C]c2[c]c([C]3[C]4[C][C][C][C]C4=[C][C]([C][C][N]C(=[N])[N])[C]3[C]O[C])c(c([c]2)O[C]5[C][C][C][C]5)[O])=O 633.4505573680001 CNP0420806 C39H59N3O4 45.0335:[C2H5O]+;57.0698:[C4H8]+H+;71.0851:[C5H9+H]+H+;85.101:[C6H11+H]+H+;87.0437:[C4H4O2+2H]+H+;93.0702:[C7H9]+;119.0864:[C9H13-2H]+;121.0649:[C8H11O-2H]+;122.0687:[C8H11O-H]+;123.1162:[C9H15]+;135.0808:[C9H13O-2H]+;147.0806:[C10H12O-H]+;148.0837:[C10H12O]+;149.0964:[C10H15O-2H]+;149.1323:[C11H17]+;163.1119:[C11H17O-2H]+;165.0914:[C10H13O2]+;167.1065:[C10H13O2+H]+H+;191.144:[C13H20O-H]+;209.121:[C12H15O3+H]+H+;221.1392:[C12H20N3O-H]+;245.1883:[C15H24N3-H]+;247.2051:[C15H24N3]+H+;248.21:[C15H24N3+H]+H+;265.1661:[C14H21N3O2+H]+H+;273.2215:[C17H25N3+H]+H+;283.1732:[C19H23O2]+;291.2324:[C17H28N3O]+H+;292.2338:[C17H28N3O+H]+H+;309.1905:[C21H27O2-2H]+;317.2488:[C19H29N3O+H]+H+;353.2135:[C23H29O3]+;491.2851:[C30H41N2O4-2H]+;617.4259:[C39H56N2O4]+H+;618.4279:[C38H56N3O4]+ UHFFFAOYSA GQOYVGRARDCFSC 393.3840026151272 45.0335_99.9;57.0698_31.1;71.0851_183.2;85.101_177.6;87.0437_122.1;93.0702_55.5;119.0864_46.6;121.0649_316.4;122.0687_30.5;123.1162_33.3;135.0808_99.9;147.0806_233.1;148.0837_32.7;149.0964_77.7;149.1323_45.5;163.1119_83.3;165.0914_199.8;167.1065_28.3;191.144_33.9;209.121_33.3;221.1392_94.4;245.1883_23.9;247.2051_832.5;248.21_122.1;265.1661_61.1;273.2215_45.5;283.1732_47.2;291.2324_405.2;292.2338_94.4;309.1905_38.3;317.2488_43.8;353.2135_25.0;491.2851_31.1;617.4259_449.6;618.4279_116.6 35 55 1235 1235_CNP0420806 0.0496244547311893 0.7047201672611405 InChI=1S/C33H64NO8P/c1-3-5-7-9-11-13-14-15-16-17-18-20-21-23-25-32(35)39-29-31(30-41-43(37,38)40-28-27-34)42-33(36)26-24-22-19-12-10-8-6-4-2/h4,6,31H,3,5,7-30,34H2,1-2H3,(H,37,38) 640.0;348.0;348.0;348.0;696.0;796.0;896.0;696.0;796.0;348.0;796.0;653.0;305.0;348.0;1303.0;808.0 2 45.0335:[C]([C])[O];57.0698:[C]([C])[C][C];71.0851:[C]([C])[C][C][C];85.101:[C]([C])[C][C][C][C];87.0437:[C]([C])C(=O)O[C];89.0595:[C]([C])C(=O)O[C];123.1162:[C](=[C])[C][C][C][C][C][C][C];127.147:[C]([C])[C][C][C][C][C][C][C];149.1323:[C]([C])=[C][C][C][C][C][C][C][C][C];167.1065:[C](=[C])[C][C][C][C][C][C][C]C(=O)[O];253.1417:[C]([C])=[C][C][C][C][C][C][C][C]C(=O)O[C][C]O[C]=O;255.159:[C]([C])=[C][C][C][C][C][C][C][C]C(=O)O[C][C]O[C]=O;379.285:[C]([C])=[C][C][C][C][C][C][C][C]C(=O)O[C][C]OC([C][C][C][C][C][C][C][C][C])=O;491.2851:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C]C(=O)O[C][C]([C]OP([O])(=O)O[C][C])OC([C])=O;617.4259:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C]C(=O)O[C][C]([C]OP([O])(=O)O[C][C])OC([C][C][C][C][C][C][C][C]=[C][C])=O;618.4279:[C]([C])=[C][C][C][C][C][C][C][C]C(=O)O[C]([C]OC([C][C][C][C][C][C][C][C][C][C][C][C][C][C][C])=O)[C]OP([O])(=O)O[C][C][N] 633.4369546379999 CNP0077013 C33H64NO8P 45.0335:[C2H4O]+H+;57.0698:[C4H9]+;71.0851:[C5H11]+;85.101:[C6H13]+;87.0437:[C4H6O2]+H+;89.0595:[C4H6O2+2H]+H+;123.1162:[C9H16-H]+;127.147:[C9H19]+;149.1323:[C11H19-2H]+;167.1065:[C10H16O2-H]+;253.1417:[C14H22O4-H]+;255.159:[C14H22O4]+H+;379.285:[C23H40O4-H]+;491.2851:[C24H44O8P]+;617.4259:[C33H61O8P]+H+;618.4279:[C32H61NO8P]+ UHFFFAOYSA JJFOFUJOGKZSAQ 284.9159458024887 45.0335_99.9;57.0698_31.1;71.0851_183.2;85.101_177.6;87.0437_122.1;89.0595_999.0;123.1162_33.3;127.147_38.9;149.1323_45.5;167.1065_28.3;253.1417_38.3;255.159_32.2;379.285_23.9;491.2851_31.1;617.4259_449.6;618.4279_116.6 16 55 1235 1235_CNP0077013 0.04644945342421155 0.6934351749144863 InChI=1S/C33H64NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-32(35)39-29-31(30-41-43(37,38)40-28-27-34)42-33(36)26-24-22-20-18-16-14-12-10-8-6-4-2/h9,11,31H,3-8,10,12-30,34H2,1-2H3,(H,37,38) 640.0;348.0;348.0;348.0;696.0;896.0;796.0;348.0;908.0;796.0;653.0;305.0;348.0;808.0 2 45.0335:[C]([C])[O];57.0698:[C]([C])[C][C];71.0851:[C]([C])[C][C][C];85.101:[C]([C])[C][C][C][C];87.0437:[C]([C])C(=O)O[C];89.0595:[C]([C])C(=O)O[C];123.1162:[C]([C])[C][C]=[C][C][C][C][C];127.147:[C]([C])[C][C][C][C][C][C][C];167.1065:[C](=[C])[C][C][C][C][C][C][C]C(=O)[O];353.2135:[C]([C])[C][C][C][C][C][C][C][C][C][C][C]C(=O)O[C][C]OP([O])(=O)[O];379.285:[C]([C])[C][C][C]=[C][C][C][C][C][C][C][C]C(=O)O[C][C]OC([C][C][C][C][C][C])=O;491.2851:[C]([C])[C][C][C][C][C][C][C][C][C][C][C]C(=O)O[C]([C]OC([C][C][C][C])=O)[C]OP([O])(=O)O[C][C];617.4259:[C]([C])[C][C][C]=[C][C][C][C][C][C][C][C]C(=O)O[C][C]([C]OP([O])(=O)O[C][C])OC([C][C][C][C][C][C][C][C][C][C][C][C][C])=O;618.4279:[C]([C])[C][C][C][C][C][C][C][C][C][C][C]C(=O)O[C]([C]OC([C][C][C][C][C][C][C][C]=[C][C][C][C])=O)[C]OP([O])(=O)O[C][C][N] 633.4369546379999 CNP0037237 C33H64NO8P 45.0335:[C2H4O]+H+;57.0698:[C4H9]+;71.0851:[C5H11]+;85.101:[C6H13]+;87.0437:[C4H6O2]+H+;89.0595:[C4H6O2+2H]+H+;123.1162:[C9H16-H]+;127.147:[C9H19]+;167.1065:[C10H16O2-H]+;353.2135:[C16H31O6P+2H]+H+;379.285:[C23H40O4-H]+;491.2851:[C24H44O8P]+;617.4259:[C33H61O8P]+H+;618.4279:[C32H61NO8P]+ UHFFFAOYSA FGWIVUFUAVCXMN 280.3534621143649 45.0335_99.9;57.0698_31.1;71.0851_183.2;85.101_177.6;87.0437_122.1;89.0595_999.0;123.1162_33.3;127.147_38.9;167.1065_28.3;353.2135_25.0;379.285_23.9;491.2851_31.1;617.4259_449.6;618.4279_116.6 14 55 1235 1235_CNP0037237 0.046184128864091914 0.6775486550194976 InChI=1S/C33H64NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-32(35)39-29-31(30-41-43(37,38)40-28-27-34)42-33(36)26-24-22-20-18-16-14-12-10-8-6-4-2/h10,12,31H,3-9,11,13-30,34H2,1-2H3,(H,37,38) 640.0;348.0;348.0;348.0;696.0;896.0;796.0;348.0;796.0;653.0;305.0;348.0;808.0 2 45.0335:[C]([C])[O];57.0698:[C]([C])[C][C];71.0851:[C]([C])[C][C][C];85.101:[C]([C])[C][C][C][C];87.0437:[C]([C])C(=O)O[C];89.0595:[C]([C])C(=O)O[C];123.1162:[C]([C])[C][C]=[C][C][C][C][C];127.147:[C]([C])[C][C][C][C][C][C][C];167.1065:[C](=[C])[C][C][C][C][C][C][C]C(=O)[O];379.285:[C]([C])[C][C][C]=[C][C][C][C][C][C][C][C]C(=O)O[C][C]OC([C][C][C][C][C][C])=O;491.2851:[C]([C])[C][C][C][C][C][C][C][C][C][C][C]C(=O)O[C][C]([C]OP([O])(=O)O[C][C])OC([C][C][C][C])=O;617.4259:[C]([C])[C][C][C][C][C][C][C][C][C][C][C]C(=O)O[C][C]([C]OP([O])(=O)O[C][C])OC([C][C][C][C][C][C][C][C]=[C][C][C][C][C])=O;618.4279:[C]([C])[C][C][C]=[C][C][C][C][C][C][C][C]C(=O)O[C]([C]OC([C][C][C][C][C][C][C][C][C][C][C][C])=O)[C]OP([O])(=O)O[C][C][N] 633.4369546379999 CNP0022980 C33H64NO8P 45.0335:[C2H4O]+H+;57.0698:[C4H9]+;71.0851:[C5H11]+;85.101:[C6H13]+;87.0437:[C4H6O2]+H+;89.0595:[C4H6O2+2H]+H+;123.1162:[C9H16-H]+;127.147:[C9H19]+;167.1065:[C10H16O2-H]+;379.285:[C23H40O4-H]+;491.2851:[C24H44O8P]+;617.4259:[C33H61O8P]+H+;618.4279:[C32H61NO8P]+ UHFFFAOYSA KKYHRRVXUVMRJB 273.93059662580924 45.0335_99.9;57.0698_31.1;71.0851_183.2;85.101_177.6;87.0437_122.1;89.0595_999.0;123.1162_33.3;127.147_38.9;167.1065_28.3;379.285_23.9;491.2851_31.1;617.4259_449.6;618.4279_116.6 13 55 1235 1235_CNP0022980 0.045810616523676455 1.0 InChI=1S/C40H60N4O5/c1-3-43-37(36-22-33-34(24-42-23-27(2)46)32-11-9-10-29(32)15-17-35(33)44-36)26-48-40-20-28(14-18-38(40)47)13-16-31-21-30(25-45)39(49-31)12-7-5-4-6-8-19-41/h14,18,20-22,27,29,32,34,37,42-43,45-46H,3-13,15-17,19,23-26,41H2,1-2H3/p+1 348.0;696.0;696.0;696.0;1803.0;1803.0;1091.0;1044.0;1201.0;1291.0;1144.0;1044.0;1044.0;1144.0;1044.0;1056.0;796.0;696.0;1492.0;1144.0;896.0;896.0;653.0;653.0;753.0;1056.0;1156.0;665.0;908.0;696.0;796.0;1244.0;896.0;753.0;405.0;348.0 2 45.0328:[C]([C])[O];57.0698:[C]([C])[C][C];71.0855:[C]([C][C])[C][C];85.101:[C]([C][C][C])[C][C];87.044:[c]([C][O])c([C])o;115.0763:[C]([C])[C]c([c][C][O])o;119.0482:[C][C]C=1[C]=[C]C([C][C]1)=O;121.0656:[C]([C])[N][C]c1[c][c][c][n-]1;121.1022:[C]1[C][C][C]([C]1[C][C])[C][C];122.0678:[C][C]C=1[C]=[C]C([C][C]1)=O;133.0858:[C]([C])[N][C]c1[c][c]c([C])[n-]1;134.0898:[C]([C])[N][C]c1[c][c]c([C])[n-]1;135.0815:[C]([C])[N][C]c1[c][c]c([C])[n-]1;147.0809:[C]([C])[N][C]c1[c][c]c([C][C])[n-]1;149.0966:[C]([C])[N][C]c1[c][c]c([C][C])[n-]1;163.1114:[C]([C])[N][C]([C])c1[c][c]c([C][C])[n-]1;165.0903:[C]([C])[C]c1c([c]c([C][C])o1)[C][O];166.0941:[C]([C])[C]c1c([c]c([C][C])o1)[C][O];175.0955:[C]([C])[N][C]([C][O+]=[C])c1[c][c]c([C])[n-]1;177.1122:[C]([C])([C][N][C][C]c1[c][c][n-]c1[C])[O];178.1149:[C]([C][C][C][C][N+])[C][C]c1[c][c][c]o1;191.1411:[C]([C][C][C][C][N+])[C][C]c1[c][c]c([C])o1;193.1223:[C]([C][C][C][C])[C][C]c1c([c][c]o1)[C][O];221.1504:[C]([C][C][C][C])[C][C]c1c([c]c([C][C])o1)[C][O];245.1919:[C]([C])[N][C]c1[c]c2[C]([C])[C]3[C][C][C][C]3[C][C]c2[n-]1;247.2062:[C]([C][C][C][C][N+])[C][C]c1c([c]c([C][C][C]=[C])o1)[C];248.2092:[C]([C][C][C][C][N+])[C][C]c1c([c]c([C][C][C]=[C])o1)[C];273.2201:[C]([C])[N][C]([C])c1[c]c2[C]([C][N])[C]3[C][C][C][C]3[C][C]c2[n-]1;289.2513:[C]([C])[N][C]([C])c1[c]c2[C]([C][N][C])[C]3[C][C][C][C]3[C][C]c2[n-]1;291.2324:[C]([C][C][C][C][N+])[C][C]c1c([c]c([C][C]C([C]=[C])=[C])o1)[C][O];292.235:[C]([C][C][C][C][N+])[C][C]c1c([c]c([C][C]C([C]=[C])=[C])o1)[C][O];335.2601:[C]([C][C][C][C][N+])[C][C]c1c([c]c([C][C]C([C]=[C])=[C][C]=[O+][C])o1)[C][O];353.2193:[C]([C])[N][C]([C][O+]=C1[C]=[C][C]=[C]C1=O)c2[c]c3[C][C]4[C][C][C][C]4[C][C]c3[n-]2;535.3127:[C]1[C][C][C]2[C]1[C][C]c3c([c]c([C]([C][O+]=C4[C]=C([C][C]c5[c]c([C][O])[c]o5)[C]=[C]C4=O)[N])[n-]3)[C]2[C][N][C][C]([C])[O];661.4542:[C]([C])[N][C]([C][O+]=C1[C]=C([C][C]c2[c]c([C][O])c([C][C][C][C][C][C][C])o2)[C]=[C]C1=O)c3[c]c4[C]([C][N][C][C]([C])[O])[C]5[C][C][C][C]5[C][C]c4[n-]3;662.4542:[C]([C][C][C][C][N+])[C][C]c1c([c]c([C][C]C=2[C]=[C]C(C([C]2)=[O+][C][C](c3[c]c4[C]([C][N][C][C]([C])[O])[C]5[C][C][C][C]5[C][C]c4[n-]3)[N][C])=O)o1)[C][O] 677.46364747209 CNP0006615 C40H61N4O5+ 45.0328:[C2H5O]+;57.0698:[C4H8]+H+;71.0855:[C5H10]+H+;85.101:[C6H12]+H+;87.044:[C4H5O2+H]+H+;115.0763:[C6H9O2+H]+H+;119.0482:[C8H7O]+;121.0656:[C7H8N2]+H+;121.1022:[C9H15-2H]+;122.0678:[C8H7O+2H]+H+;133.0858:[C8H10N2-H]+;134.0898:[C8H10N2]+;135.0815:[C8H10N2]+H+;147.0809:[C9H12N2-H]+;149.0966:[C9H12N2]+H+;163.1114:[C10H14N2]+H+;165.0903:[C10H14O2-H]+;166.0941:[C10H14O2]+;175.0955:[C10H12N2O-H]+;177.1122:[C10H14N2O-H]+;178.1149:[C11H18NO-2H]+;191.1411:[C12H19NO-2H]+;193.1223:[C12H17O2]+;221.1504:[C14H21O2]+;245.1919:[C16H23N2+H]+H+;247.2062:[C16H24NO]+H+;248.2092:[C16H24NO+H]+H+;273.2201:[C17H26N3]+H+;289.2513:[C18H28N3+2H]+H+;291.2324:[C18H28NO2]+H+;292.235:[C18H28NO2+H]+H+;335.2601:[C20H30NO3+2H]+H+;353.2193:[C22H26N2O2+2H]+H+;535.3127:[C31H39N3O5+H]+H+;661.4542:[C40H57N3O5+H]+H+;662.4542:[C39H58N4O5]+ UHFFFAOYSA GRRAWGHVLYYPBU 267.9936117801465 45.0328_57.1;57.0698_28.5;71.0855_176.0;85.101_147.5;87.044_142.7;115.0763_22.8;119.0482_34.7;121.0656_233.1;121.1022_30.9;122.0678_34.3;133.0858_808.7;134.0898_57.1;135.0815_66.6;147.0809_228.3;149.0966_95.1;163.1114_25.2;165.0903_157.0;166.0941_36.2;175.0955_25.2;177.1122_166.5;178.1149_25.2;191.1411_30.0;193.1223_23.3;221.1504_19.0;245.1919_24.7;247.2062_903.9;248.2092_99.9;273.2201_35.2;289.2513_32.3;291.2324_394.8;292.235_71.4;335.2601_20.0;353.2193_20.5;535.3127_29.0;661.4542_161.7;662.4542_57.1 36 44 1241 1241_CNP0006615 1.0 0.9440274168082888 InChI=1S/C41H63N3O5/c1-26-22-40(17-11-28(23-40)12-18-41(48)15-5-8-32(46)24-41)36-39(3,49-36)16-13-34-33(26)25-38(34,2)30-10-9-29(21-30)35(47)44-37(42)43-19-14-27-6-4-7-31(45)20-27/h4,6-7,20,28-30,32-36,45-48H,1,5,8-19,21-25H2,2-3H3,(H3,42,43,44) 696.0;1144.0;896.0;1144.0;653.0;753.0;853.0;808.0;765.0;1529.0;348.0;305.0;1044.0;305.0;1629.0;1529.0;1244.0;765.0;1244.0;1044.0;405.0;1529.0;1201.0;1001.0;908.0;348.0;1101.0;1044.0;1101.0;1001.0;696.0;896.0;1001.0;1101.0;696.0;1144.0;448.0;348.0 2 45.0328:[C]([C])[O];57.0698:[C][C][C][C];71.0855:[C]1[C][C][C][C]1;85.101:[C][C][C]([C][C])[C];87.044:[N]=C([N])[N][C][O];89.06:[N]=C([N])[N][C][O];90.063:[N]=C([N])[N][C][O];91.0541:[c]1[c][c][c][c]c1[C];105.0681:[c]1[c][c][c][c]c1[C][C];107.0709:[c]([c][c])c([C][C][N])[c];115.0763:[C]1[C][C][C]([C][C]1[O])[O];121.0656:[c]1[c][c]c([c]c1[C][C])[O];121.1022:[C]1[C][C]([C])[C][C]1[C][C]=[C];122.0678:[c]1[c][c]c([c]c1[C][C])[O];133.0858:[c]([c][c])c([C][C][N][C]=[N])[c];134.0898:[c]([c][c])c([C][C][N][C]=[N])[c];135.0815:[C]1[C][C]([C])[C][C]1[C]2[C]([C])O2;147.0809:[c]1[c][c][c][c]c1[C][C][N][C]=[N];149.0966:[C]1[C][C]([C])[C]C1([C])[C]2[C]([C])O2;163.1114:[C]1[C][C][C]C1([C][C]=[C])[C]2[C]([C])O2;165.0903:[c]1[c][c]c([c]c1[C][C][N][C]=[N])[O];166.0941:[C]([C]c([c])[c]c([c])[O])[N]C(=[N])[N];178.1149:[C]1[C][C]([C][C]1C2([C])[C][C][C]2)[C]([N])[O];191.1411:[C]1[C][C]([C][C]1C2([C])[C][C]([C]=[C])[C]2)[C][O];193.1223:[c]1[c][c][c][c]c1[C][C][N]C(=[N])[N][C][O];209.1178:[c]1[c][c]c([c]c1[C][C][N]C(=[N])[N][C][O])[O];221.1504:[C]1[C][C]([C][C]1C2([C])[C][C][C]2)[C]([N]C(=[N])[N])[O];245.1919:[C]1[C][C][C]([C])C(=[C])[C]C2([C][C][C]([C])[C]2)[C]3C1([C])O3;247.2062:[C]1[C][C]([C][C]1C2([C])[C][C](C(=[C])[C])[C]2[C][C])[C]([N])[O];248.2092:[C]1[C][C]([C][C]1C2([C])[C][C](C(=[C])[C])[C]2[C][C])[C]([N])[O];273.2201:[C]1[C][C]2[C]([C][C]2[C])C(=[C])[C]C3([C][C][C]([C])[C]3)[C]4C1([C])O4;289.2513:[C]1[C][C]2[C]([C][C]2[C])C(=[C])[C]C3([C][C][C]([C][C])[C]3)[C]4C1([C])O4;291.2324:[C]1[C][C]([C][C]1C2([C])[C][C]([C]=[C])[C]2[C][C]C3([C])[C]O3)[C]([N])[O];292.235:[C]1[C][C]([C][C]1C2([C])[C][C]([C]=[C])[C]2[C][C]C3([C])[C]O3)[C]([N])[O];335.2601:[C]1[C][C]C([C][C][C]2[C][C]C([C][C]=[C])([C]2)[C]3C([C])([C][C])O3)([C][C]1[O])[O];353.2193:[c]1[c][c]c([c]c1[C][C][N]C(=[N])[N][C]([C]2[C][C][C]([C]2)[C]3[C][C]([C]=[C])[C]3)[O])[O];661.4542:[c]1[c][c]c([c]c1[C][C][N]C(=[N])[N][C]([C]2[C][C][C]([C]2)[C]3[C][C]4C(=[C])[C]C5([C][C][C]([C][C]C6([C][C][C][C]([C]6)[O])[O])[C]5)[C]7C([C])([C][C][C]43)O7)[O])[O];662.4542:[c]1[c][c]c([c]c1[C][C][N]C(=[N])[N][C]([C]2[C][C][C]([C]2)[C]3[C][C]4C(=[C])[C]C5([C][C][C]([C][C]C6([C][C][C][C]([C]6)[O])[O])[C]5)[C]7C([C])([C][C][C]43)O7)[O])[O] 677.4767721159999 CNP0093809 C41H63N3O5 45.0328:[C2H4O]+H+;57.0698:[C4H7+H]+H+;71.0855:[C5H8+2H]+H+;85.101:[C6H11+H]+H+;87.044:[C2H5N3O]+;89.06:[C2H5N3O+H]+H+;90.063:[C2H5N3O+2H]+H+;91.0541:[C7H5+H]+H+;105.0681:[C8H7+H]+H+;107.0709:[C7H9N]+;115.0763:[C6H11O2]+;121.0656:[C8H9O]+;121.1022:[C9H13]+;122.0678:[C8H9O]+H+;133.0858:[C8H10N2-H]+;134.0898:[C8H10N2]+;135.0815:[C9H13O-2H]+;147.0809:[C9H9N2+H]+H+;149.0966:[C10H15O-2H]+;163.1114:[C11H15O]+;165.0903:[C9H11N2O+H]+H+;166.0941:[C8H11N3O]+H+;178.1149:[C11H18NO-2H]+;191.1411:[C13H19O]+;193.1223:[C10H12N3O+2H]+H+;209.1178:[C10H14N3O2]+H+;221.1504:[C12H20N3O-H]+;245.1919:[C17H25O]+;247.2062:[C16H26NO-H]+;248.2092:[C16H26NO]+;273.2201:[C19H28O]+H+;289.2513:[C20H30O+2H]+H+;291.2324:[C18H28NO2]+H+;292.235:[C18H28NO2+H]+H+;335.2601:[C21H34O3]+H+;353.2193:[C21H28N3O2-H]+;661.4542:[C40H60N3O5-H]+;662.4542:[C40H60N3O5]+ UHFFFAOYSA UMUXLKCJRMGGPP 252.99331704993511 45.0328_57.1;57.0698_28.5;71.0855_176.0;85.101_147.5;87.044_142.7;89.06_999.0;90.063_61.8;91.0541_28.5;105.0681_19.5;107.0709_66.6;115.0763_22.8;121.0656_233.1;121.1022_30.9;122.0678_34.3;133.0858_808.7;134.0898_57.1;135.0815_66.6;147.0809_228.3;149.0966_95.1;163.1114_25.2;165.0903_157.0;166.0941_36.2;178.1149_25.2;191.1411_30.0;193.1223_23.3;209.1178_39.5;221.1504_19.0;245.1919_24.7;247.2062_903.9;248.2092_99.9;273.2201_35.2;289.2513_32.3;291.2324_394.8;292.235_71.4;335.2601_20.0;353.2193_20.5;661.4542_161.7;662.4542_57.1 38 44 1241 1241_CNP0093809 0.04909356275868723 0.8857980770438538 InChI=1S/C41H63N3O5/c1-25-21-40(16-11-27(22-40)12-17-41(48)14-5-6-31(46)23-41)36-39(3,49-36)15-13-33-32(25)24-38(33,2)34-20-29(35(47)44-37(42)43-4)19-28(34)18-26-7-9-30(45)10-8-26/h7-10,27-29,31-36,45-48H,1,5-6,11-24H2,2-4H3,(H3,42,43,44) 696.0;1144.0;1144.0;1144.0;653.0;753.0;853.0;808.0;1244.0;348.0;796.0;696.0;1044.0;796.0;696.0;1044.0;1144.0;1044.0;2120.0;1044.0;1001.0;753.0;1044.0;1144.0;1244.0;696.0;896.0;1044.0;1144.0;696.0;1001.0;405.0;305.0 2 45.0328:[C]([C])[O];57.0698:[C][C][C][C];71.0855:[C][C][C]([C])[C];85.101:[C][C][C]([C][C])[C];87.044:[N]=C([N])[N][C][O];89.06:[N]=C([N])[N][C][O];90.063:[N]=C([N])[N][C][O];91.0541:[c]1[c]c([c][c][c]1)[C];105.0681:[C]1[C][C][C][C]1[C][C]=[C];115.0763:[C]1[C][C][C]([C][C]1[O])[O];119.0482:[c]1[c]c([c][c]c1[O])[C][C];121.0656:[c]1[c]c([c][c]c1[O])[C][C];121.1022:[C]1[C][C]([C])[C][C]1[C][C]=[C];122.0678:[c]1[c]c([c][c]c1[O])[C][C];135.0815:[c]1[c]c([c][c]c1[O])[C][C][C];147.0809:[c]1[c]c([c][c]c1[O])[C][C][C][C];149.0966:[c]1[c]c([c][c]c1[O])[C][C][C][C];163.1114:[C]1[C][C][C]C1([C][C]=[C])[C]2[C]([C])O2;166.0941:[c][C][C][C][C][C]([N]C(=[N])[N][C])[O];191.1411:[C]([C])C1([C])[C](C2([C][C][C][C]2)[C][C]=[C])O1;193.1223:[c]1[c]c([c][c]c1[O])[C][C][C][C][C]([N])[O];221.1504:[c]1[c]c([c][c]c1[O])[C][C]2[C][C]([C][C]2)[C]([N])[O];245.1919:[C]1[C][C][C]([C])C(=[C])[C]C2([C][C][C]([C])[C]2)[C]3C1([C])O3;247.2062:[C]1[C][C][C]([C])C(=[C])[C]C2([C][C][C]([C])[C]2)[C]3C1([C])O3;248.2092:[C]1[C][C][C]([C])C(=[C])[C]C2([C][C][C]([C])[C]2)[C]3C1([C])O3;273.2201:[C]1[C][C]2[C]([C][C]2[C])C(=[C])[C]C3([C][C][C]([C])[C]3)[C]4C1([C])O4;289.2513:[C]1[C][C]2[C]([C][C]2[C])C(=[C])[C]C3([C][C][C]([C][C])[C]3)[C]4C1([C])O4;291.2324:C(=[C])([C])[C]1[C]C([C])([C]1)[C]2[C][C]([C][C]2[C])[C]([N]C(=[N])[N][C])[O];292.235:C(=[C])([C])[C]1[C]C([C])([C]1)[C]2[C][C]([C][C]2[C])[C]([N]C(=[N])[N][C])[O];335.2601:[C]1[C][C]C([C][C][C]2[C][C]C([C][C]=[C])([C]2)[C]3C([C])([C][C])O3)([C][C]1[O])[O];353.2193:[c]1[c]c([c][c]c1[O])[C][C]2[C][C]([C][C]2C3([C])[C][C]([C]=[C])[C]3[C])[C]([N][C]=[N])[O];661.4542:[C]1[C][C]C([C][C][C]2[C][C]C3([C]C(=[C])[C]4[C]C([C])([C]4[C][C]C5([C])[C]3O5)[C]6[C][C]([C][C]6[C]c7[c][c]c([c][c]7)[O])[C]([N]C(=[N])[N])[O])[C]2)([C][C]1[O])[O];662.4542:[C]1[C][C]C([C][C][C]2[C][C]C3([C]C(=[C])[C]4[C]C([C])([C]4[C][C]C5([C])[C]3O5)[C]6[C][C]([C][C]6[C]c7[c][c]c([c][c]7)[O])[C]([N]C(=[N])[N])[O])[C]2)([C][C]1[O])[O] 677.4767721159999 CNP0256826 C41H63N3O5 45.0328:[C2H4O]+H+;57.0698:[C4H7+H]+H+;71.0855:[C5H9+H]+H+;85.101:[C6H11+H]+H+;87.044:[C2H5N3O]+;89.06:[C2H5N3O+H]+H+;90.063:[C2H5N3O+2H]+H+;91.0541:[C7H5+H]+H+;105.0681:[C8H11-2H]+;115.0763:[C6H11O2]+;119.0482:[C8H8O-H]+;121.0656:[C8H8O]+H+;121.1022:[C9H13]+;122.0678:[C8H8O+H]+H+;135.0815:[C9H10O]+H+;147.0809:[C10H11O]+;149.0966:[C10H11O+H]+H+;163.1114:[C11H15O]+;166.0941:[C8H14N3O-2H]+;191.1411:[C13H19O]+;193.1223:[C11H14NO2]+H+;221.1504:[C13H17NO2+H]+H+;245.1919:[C17H25O]+;247.2062:[C17H25O+H]+H+;248.2092:[C17H25O+2H]+H+;273.2201:[C19H28O]+H+;289.2513:[C20H30O+2H]+H+;291.2324:[C17H28N3O]+H+;292.235:[C17H28N3O+H]+H+;335.2601:[C21H34O3]+H+;353.2193:[C22H28N2O2]+H+;661.4542:[C40H60N3O5-H]+;662.4542:[C40H60N3O5]+ UHFFFAOYSA XXGOPRWYIMCIBC 237.38822597489087 45.0328_57.1;57.0698_28.5;71.0855_176.0;85.101_147.5;87.044_142.7;89.06_999.0;90.063_61.8;91.0541_28.5;105.0681_19.5;115.0763_22.8;119.0482_34.7;121.0656_233.1;121.1022_30.9;122.0678_34.3;135.0815_66.6;147.0809_228.3;149.0966_95.1;163.1114_25.2;166.0941_36.2;191.1411_30.0;193.1223_23.3;221.1504_19.0;245.1919_24.7;247.2062_903.9;248.2092_99.9;273.2201_35.2;289.2513_32.3;291.2324_394.8;292.235_71.4;335.2601_20.0;353.2193_20.5;661.4542_161.7;662.4542_57.1 33 44 1241 1241_CNP0256826 0.04941929696311508 0.8327397907076244 InChI=1S/C43H66O6/c1-8-9-32-42-16-14-31-38(4)20-19-36(2)17-18-37(3,35(45)46)27-33(36)39(38,5)21-22-40(31,6)41(42,28-44)23-24-43(32,47)49-34(42)26-30-12-10-29(11-13-30)15-25-48-7/h10-13,31-34,44,47H,8-9,14-28H2,1-7H3,(H,45,46)/p-1 348.0;696.0;1144.0;1592.0;796.0;696.0;696.0;796.0;808.0;708.0;1244.0;808.0;348.0;1068.0;348.0;708.0;1144.0;796.0;1756.0;1244.0;1044.0;1256.0;1056.0;1056.0;1156.0;1244.0;1756.0;1404.0;1244.0;448.0;348.0 2 45.0328:O([C])[C];57.0698:[C]([C])[C][C];71.0855:[C]([C])[C]([C])[C];85.101:[C][C]C([C])([C])[C];87.044:[C]([C])([C])C(=O)[O-];91.0541:[c]1[c]c([c][c][c]1)[C];105.0681:[c]1[c]c([c][c]c1[C])[C];115.0763:[C]([C])C([C])([C])C(=O)[O-];119.0482:[c]1[c]c([c][c][c]1)[C][C][O];121.0656:[c]1[c]c([c][c][c]1)[C][C][O];121.1022:[C]1[C]C([C])([C])[C][C][C]1[C];122.0678:[c]1[c]c([c][c][c]1)[C][C][O];135.0815:[c]1[c]c([c][c][c]1)[C][C]O[C];147.0809:[c]1[c]c([c][c]c1[C][C])[C][C][O];149.0966:[c]1[c]c([c][c]c1[C])[C][C]O[C];163.1114:[c]1[c]c([c][c]c1[C][C])[C][C]O[C];165.0903:[C]1[C][C]([C][C])[C][C]C1([C])C(=O)[O-];166.0941:[C]1[C]C([C])([C])[C][C]C1([C])C(=O)[O-];193.1223:[C]1[C]C([C])([C])[C]([C]C1([C])C(=O)[O-])[C][C];209.1178:[C]([C])[C][C]1[C]2[C]([C])OC1([C][C][C]2[C][O])[O];221.1504:[C]1[C][C]2[C][C][C]([C])[C]([C])[C]2[C]C1([C])C(=O)[O-];245.1919:[C]1[C]C2([C])[C][C][C]([C])C([C])([C][C])[C]2[C]C1([C])[C]=O;247.2062:[C]1[C]C2([C])[C][C][C]([C])C([C])([C][C])[C]2[C]C1([C])[C]=O;248.2092:[C]1[C]C2([C])[C][C][C]([C])C([C])([C][C])[C]2[C]C1([C])[C]=O;289.2513:[C]1[C]C2([C])[C][C]C3([C])[C][C]([C])[C][C]C3([C])[C]2[C]C1([C])[C]=O;291.2324:[C]1[C][C]2[C][C]C3([C])[C][C]([C])[C][C]C3([C])[C]2[C]C1([C])C(=O)[O-];292.235:[C]1[C]C2([C])[C][C]C([C])([C][C])C([C])([C][C])[C]2[C]C1([C])C(=O)[O-];335.2601:[C]([C])[C][C]1[C]2[C][C][C]3[C]([C])[C]([C])[C][C]C3([C])C2([C][C]C1([O])[O])[C][O];353.2193:[C]([C])[C][C]1C23[C][C][C][C]([C])C3([C][C]C1([O])O[C]2[C]c4[c][c][c][c][c]4)[C][O];661.4542:[C]([C])[C]1C23[C][C][C]4C5([C])[C][C]C6([C])[C][C]C([C])([C][C]6C5([C])[C][C]C4([C])C3([C][C]C1([O])O[C]2[C]c7[c][c]c([c][c]7)[C][C]O[C])[C][O])C(=O)[O-];662.4542:[C]([C])[C]1C23[C][C][C]4C5([C])[C][C]C6([C])[C][C]C([C])([C][C]6C5([C])[C][C]C4([C])C3([C][C]C1([O])O[C]2[C]c7[c][c]c([c][c]7)[C][C]O[C])[C][O])C(=O)[O-] 677.47866337991 CNP0053087 C43H65O6- 45.0328:[C2H5O]+;57.0698:[C4H8]+H+;71.0855:[C5H9+H]+H+;85.101:[C6H10+2H]+H+;87.044:[C4H5O2+H]+H+;91.0541:[C7H6]+H+;105.0681:[C8H8]+H+;115.0763:[C6H9O2+H]+H+;119.0482:[C8H8O-H]+;121.0656:[C8H8O]+H+;121.1022:[C9H15-2H]+;122.0678:[C8H8O+H]+H+;135.0815:[C9H11O]+;147.0809:[C10H11O]+;149.0966:[C10H13O]+;163.1114:[C11H14O]+H+;165.0903:[C10H14O2-H]+;166.0941:[C10H15O2-H]+;193.1223:[C12H18O2-H]+;209.1178:[C12H19O3-2H]+;221.1504:[C14H20O2]+H+;245.1919:[C17H27O-2H]+;247.2062:[C17H27O]+;248.2092:[C17H27O]+H+;289.2513:[C20H31O+H]+H+;291.2324:[C19H28O2+2H]+H+;292.235:[C19H30O2+H]+H+;335.2601:[C21H34O3]+H+;353.2193:[C23H31O3-2H]+;661.4542:[C42H62O6-H]+;662.4542:[C42H62O6]+ UHFFFAOYSA GJHWOQNMILILCG 223.16894418477955 45.0328_57.1;57.0698_28.5;71.0855_176.0;85.101_147.5;87.044_142.7;91.0541_28.5;105.0681_19.5;115.0763_22.8;119.0482_34.7;121.0656_233.1;121.1022_30.9;122.0678_34.3;135.0815_66.6;147.0809_228.3;149.0966_95.1;163.1114_25.2;165.0903_157.0;166.0941_36.2;193.1223_23.3;209.1178_39.5;221.1504_19.0;245.1919_24.7;247.2062_903.9;248.2092_99.9;289.2513_32.3;291.2324_394.8;292.235_71.4;335.2601_20.0;353.2193_20.5;661.4542_161.7;662.4542_57.1 31 44 1241 1241_CNP0053087 0.04658538724109907 0.7090295759690229 InChI=1S/C43H66O6/c1-7-8-9-13-17-40-24-23-39(6)31(38(40,5)22-21-36(3)19-20-37(4,35(46)47)26-32(36)40)16-18-41-29(2)43(48,27-33(45)42(39,41)28-44)49-34(41)25-30-14-11-10-12-15-30/h10-12,14-15,29,31-34,44-45,48H,7-9,13,16-28H2,1-6H3,(H,46,47)/p-1 696.0;348.0;348.0;348.0;796.0;1756.0;348.0;708.0;796.0;808.0;708.0;1244.0;808.0;1756.0;1256.0;1404.0;1256.0;1256.0;1144.0;796.0;1756.0;1044.0;1056.0;1044.0;1144.0;1156.0;448.0;348.0 2 45.0328:[C]([C])[O];57.0698:[C]([C])[C][C];71.0855:[C]([C])[C][C][C];85.101:[C]([C])[C][C][C][C];87.044:[C]([C])([C])C(=O)[O-];89.06:[C]([C])([C][C][O])[O];91.0541:[c]1[c][c][c]c([c]1)[C];105.0681:[c]1[c][c][c]c([c]1)[C][C];115.0763:[C]([C])C([C])([C])C(=O)[O-];119.0482:[c]1[c][c][c]c([c]1)[C][C][O];121.0656:[c]1[c][c][c]c([c]1)[C][C][O];121.1022:[C]1[C]C([C])([C])[C][C][C]1[C];122.0678:[c]1[c][c][c]c([c]1)[C][C][O];127.1484:[C]([C])[C][C][C][C][C][C][C];135.0815:[C]1[C][C]([C])[C][C]C1([C])[C]=O;147.0809:[c]1[c][c][c]c([c]1)[C][C]([C][C])[O];149.0966:[C]1[C]C([C])([C])[C][C]C1([C])[C]=O;163.1114:[C]1[C]C([C])([C][C])[C][C]C1([C])[C]=O;165.0903:[C]1[C][C]([C][C])[C][C]C1([C])C(=O)[O-];166.0941:[C]1[C]C([C])([C])[C][C]C1([C])C(=O)[O-];193.1223:[c]([c])[c]c([c][c])[C][C]OC([C])([C][C])[O];221.1504:[C]1[C]C2([C])[C][C][C]([C])[C][C]2[C]C1([C])C(=O)[O-];289.2513:[C]([C])[C][C][C][C][C]1[C]2[C]C([C])([C][C]C2([C])[C][C][C]1[C])[C]=O;291.2324:[C]([C])[C][C][C][C]1[C]2[C]C([C])([C][C]C2([C])[C][C][C]1[C])C(=O)[O-];292.235:[C]([C])[C][C][C][C]1[C]2[C]C([C])([C][C]C2([C])[C][C][C]1[C])C(=O)[O-];353.2193:[c]1[c][c][c]c([c]1)[C][C]2C34[C][C][C]C([C])([C][C])C4([C])[C]([C]C([C]3[C])([O])O2)[O];661.4542:[C]([C])[C][C][C]C12[C][C]C3([C])[C]([C][C]C45[C]([C])C([C][C](C34[C][O])[O])([O])O[C]5[C]c6[c][c][c][c][c]6)C2([C])[C][C]C7([C])[C][C]C([C])([C][C]71)C(=O)[O-];662.4542:[C]([C])[C][C][C]C12[C][C]C3([C])[C]([C][C]C45[C]([C])C([C][C](C34[C][O])[O])([O])O[C]5[C]c6[c][c][c][c][c]6)C2([C])[C][C]C7([C])[C][C]C([C])([C][C]71)C(=O)[O-] 677.4786633799099 CNP0060763 C43H65O6- 45.0328:[C2H4O]+H+;57.0698:[C4H9]+;71.0855:[C5H11]+;85.101:[C6H13]+;87.044:[C4H5O2+H]+H+;89.06:[C4H7O2+H]+H+;91.0541:[C7H7]+;105.0681:[C8H8]+H+;115.0763:[C6H9O2+H]+H+;119.0482:[C8H8O-H]+;121.0656:[C8H8O]+H+;121.1022:[C9H15-2H]+;122.0678:[C8H8O+H]+H+;127.1484:[C9H17+H]+H+;135.0815:[C9H13O-2H]+;147.0809:[C10H10O]+H+;149.0966:[C10H15O-2H]+;163.1114:[C11H17O-2H]+;165.0903:[C10H14O2-H]+;166.0941:[C10H15O2-H]+;193.1223:[C12H15O2+H]+H+;221.1504:[C14H20O2]+H+;289.2513:[C20H33O]+;291.2324:[C19H30O2]+H+;292.235:[C19H30O2+H]+H+;353.2193:[C23H30O3-H]+;661.4542:[C42H62O6-H]+;662.4542:[C42H62O6]+ UHFFFAOYSA OYGUMFJRCIIZKV 190.01539692288424 45.0328_57.1;57.0698_28.5;71.0855_176.0;85.101_147.5;87.044_142.7;89.06_999.0;91.0541_28.5;105.0681_19.5;115.0763_22.8;119.0482_34.7;121.0656_233.1;121.1022_30.9;122.0678_34.3;127.1484_22.4;135.0815_66.6;147.0809_228.3;149.0966_95.1;163.1114_25.2;165.0903_157.0;166.0941_36.2;193.1223_23.3;221.1504_19.0;289.2513_32.3;291.2324_394.8;292.235_71.4;353.2193_20.5;661.4542_161.7;662.4542_57.1 28 44 1241 1241_CNP0060763 0.0437298379436579 1.0 InChI=1S/C41H72NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-46-40(39-49-50(44,45)48-37-35-42)38-47-41(43)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12-15,18,20,24,26,33,36,40H,3-5,7,9-11,16-17,19,21-23,25,27-32,34-35,37-39,42H2,1-2H3,(H,44,45) 640.0;348.0;348.0;348.0;348.0;696.0;896.0;696.0;908.0;448.0;1172.0;348.0;908.0;808.0;808.0;808.0;1172.0;708.0;696.0;708.0;908.0;908.0;808.0;1091.0;908.0;448.0;796.0;305.0;348.0 2 45.0333:[C]([C])[O];57.0701:[C]([C])[C][C];71.0852:[C]([C])[C][C][C];85.101:[C]([C])[C][C][C][C];86.1029:[C]([C])[C][C][C][C];87.0437:[C]([C])C(=O)O[C];89.0598:[C]([C])C(=O)O[C];121.1013:[C]([C])=[C][C][C]=[C][C][C]=[C];122.0682:[C]([C])=[C][C][C][C][C][C]=O;127.1484:[C]([C])[C][C][C][C][C]=[C][C];135.0805:[C]([C])[C]=[C][C][C][C][C][C]=O;135.116:[C]([C])[C]=[C][C][C]=[C][C][C]=[C];148.084:[C](=[C])[C][C]=[C][C][C][C][C][C]=O;149.096:[C](=[C])[C][C]=[C][C][C][C][C][C]=O;163.1122:[C]([C])=[C][C][C]=[C][C][C][C][C][C]=O;165.0906:[C](=[C])[C][C]=[C][C][C][C][C]C(=O)[O];191.1056:[C]([C])[C]=[C][C][C]=[C][C][C][C][C]C(=O)[O];191.1439:[C](=[C])[C][C]=[C][C][C]=[C][C][C][C][C][C]=O;194.1229:[C]([C])=[C][C][C]=[C][C][C][C][C]C(=O)O[C];207.1381:[C](=[C])[C][C]=[C][C][C]=[C][C][C][C][C]C(=O)[O];247.205:[C]([C])=[C][C][C]=[C][C][C]=[C][C][C]=[C][C][C][C][C][C]=O;248.2094:[C]([C])[C][C][C][C]=[C][C][C][C][C][C][C][C][C][C]=[C][O];249.2132:[C]([C])[C][C][C][C]=[C][C][C][C][C][C][C][C][C][C]=[C][O];273.2188:[C]([C])[C]=[C][C][C]=[C][C][C]=[C][C][C]=[C][C][C][C][C][C]O[C];290.2527:[C]([C])[C][C][C][C][C]=[C][C][C][C][C][C][C][C][C][C]=[C]O[C][C];291.2307:[C]([C])[C]=[C][C][C]=[C][C][C]=[C][C][C]=[C][C][C][C][C]C(=O)O[C];335.2592:[C]([C])[C][C][C][C][C]=[C][C][C][C][C][C][C][C][C][C]=[C]O[C][C]O[C]=O;705.4788:[C]([C])[C][C][C][C][C]=[C][C][C][C][C][C][C][C][C][C]=[C]O[C]([C]OC([C][C][C][C][C]=[C][C][C]=[C][C][C]=[C][C][C]=[C][C][C])=O)[C]OP([O])(=O)O[C][C];706.4822:[C]([C])[C]=[C][C][C]=[C][C][C]=[C][C][C]=[C][C][C][C][C]C(=O)O[C][C]([C]OP([O])(=O)O[C][C][N])O[C]=[C][C][C][C][C][C][C][C][C][C]=[C][C][C][C][C][C] 721.5046402739999 CNP0194192 C41H72NO7P 45.0333:[C2H4O]+H+;57.0701:[C4H9]+;71.0852:[C5H11]+;85.101:[C6H13]+;86.1029:[C6H13]+H+;87.0437:[C4H6O2]+H+;89.0598:[C4H6O2+2H]+H+;121.1013:[C9H12]+H+;122.0682:[C8H12O-2H]+;127.1484:[C9H17+H]+H+;135.0805:[C9H13O-2H]+;135.116:[C10H15]+;148.084:[C10H14O-2H]+;149.096:[C10H14O-H]+;163.1122:[C11H16O-H]+;165.0906:[C10H14O2-H]+;191.1056:[C12H17O2-2H]+;191.1439:[C13H18O]+H+;194.1229:[C12H18O2]+;207.1381:[C13H18O2]+H+;247.205:[C17H24O+2H]+H+;248.2094:[C17H30O-2H]+;249.2132:[C17H30O-H]+;273.2188:[C19H29O]+;290.2527:[C20H36O-2H]+;291.2307:[C19H29O2+H]+H+;335.2592:[C21H36O3-H]+;705.4788:[C41H69O7P]+H+;706.4822:[C40H69NO7P]+ UHFFFAOYSA ZKHZGLULXDLLMK 192.1781872865514 45.0333_74.9;57.0701_47.5;71.0852_149.9;85.101_187.3;86.1029_26.2;87.0437_212.3;89.0598_999.0;121.1013_26.2;122.0682_34.3;127.1484_35.0;135.0805_40.6;135.116_27.5;148.084_26.2;149.096_112.4;163.1122_99.9;165.0906_174.8;191.1056_46.8;191.1439_25.6;194.1229_28.7;207.1381_30.6;247.205_686.8;248.2094_87.4;249.2132_25.6;273.2188_38.1;290.2527_29.3;291.2307_493.3;335.2592_44.3;705.4788_57.4;706.4822_42.5 29 44 1245 1245_CNP0194192 1.0 0.9990695431501636 InChI=1S/C41H72NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-46-40(39-49-50(44,45)48-37-35-42)38-47-41(43)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,17-20,24,26,33,36,40H,3-5,7,9-11,13,15-16,21-23,25,27-32,34-35,37-39,42H2,1-2H3,(H,44,45) 640.0;348.0;348.0;348.0;348.0;696.0;896.0;696.0;908.0;612.0;1172.0;348.0;908.0;808.0;808.0;808.0;1172.0;708.0;696.0;708.0;908.0;908.0;808.0;1091.0;908.0;448.0;796.0;305.0;348.0 2 45.0333:[C]([C])[O];57.0701:[C]([C])[C][C];71.0852:[C]([C])[C][C][C];85.101:[C]([C])[C][C][C][C];86.1029:[C]([C])[C][C][C][C];87.0437:[C]([C])C(=O)O[C];89.0598:[C]([C])C(=O)O[C];121.1013:[C]([C])=[C][C][C]=[C][C][C]=[C];122.0682:[C]([C])=[C][C][C][C][C][C]=O;127.1484:[C]([C])[C][C][C][C][C][C][C];135.0805:[C]([C])[C]=[C][C][C][C][C][C]=O;135.116:[C]([C])[C]=[C][C][C]=[C][C][C]=[C];148.084:[C](=[C])[C][C]=[C][C][C][C][C][C]=O;149.096:[C](=[C])[C][C]=[C][C][C][C][C][C]=O;163.1122:[C]([C])=[C][C][C]=[C][C][C][C][C][C]=O;165.0906:[C](=[C])[C][C]=[C][C][C][C][C]C(=O)[O];191.1056:[C]([C])[C]=[C][C][C]=[C][C][C][C][C]C(=O)[O];191.1439:[C](=[C])[C][C]=[C][C][C]=[C][C][C][C][C][C]=O;194.1229:[C]([C])=[C][C][C]=[C][C][C][C][C]C(=O)O[C];207.1381:[C](=[C])[C][C]=[C][C][C]=[C][C][C][C][C]C(=O)[O];247.205:[C]([C])=[C][C][C]=[C][C][C]=[C][C][C]=[C][C][C][C][C][C]=O;248.2094:[C]([C])[C][C][C][C][C][C]=[C][C][C][C][C][C][C][C]=[C][O];249.2132:[C]([C])[C][C][C][C][C][C]=[C][C][C][C][C][C][C][C]=[C][O];273.2188:[C]([C])[C]=[C][C][C]=[C][C][C]=[C][C][C]=[C][C][C][C][C][C]O[C];290.2527:[C]([C])[C][C][C][C][C][C][C]=[C][C][C][C][C][C][C][C]=[C]O[C][C];291.2307:[C]([C])[C]=[C][C][C]=[C][C][C]=[C][C][C]=[C][C][C][C][C]C(=O)O[C];335.2592:[C]([C])[C][C][C][C][C][C][C]=[C][C][C][C][C][C][C][C]=[C]O[C][C]O[C]=O;705.4788:[C]([C])[C][C][C][C][C][C][C]=[C][C][C][C][C][C][C][C]=[C]O[C]([C]OC([C][C][C][C][C]=[C][C][C]=[C][C][C]=[C][C][C]=[C][C][C])=O)[C]OP([O])(=O)O[C][C];706.4822:[C]([C])[C]=[C][C][C]=[C][C][C]=[C][C][C]=[C][C][C][C][C]C(=O)O[C][C]([C]OP([O])(=O)O[C][C][N])O[C]=[C][C][C][C][C][C][C][C]=[C][C][C][C][C][C][C][C] 721.5046402739999 CNP0099821 C41H72NO7P 45.0333:[C2H4O]+H+;57.0701:[C4H9]+;71.0852:[C5H11]+;85.101:[C6H13]+;86.1029:[C6H13]+H+;87.0437:[C4H6O2]+H+;89.0598:[C4H6O2+2H]+H+;121.1013:[C9H12]+H+;122.0682:[C8H12O-2H]+;127.1484:[C9H18]+H+;135.0805:[C9H13O-2H]+;135.116:[C10H15]+;148.084:[C10H14O-2H]+;149.096:[C10H14O-H]+;163.1122:[C11H16O-H]+;165.0906:[C10H14O2-H]+;191.1056:[C12H17O2-2H]+;191.1439:[C13H18O]+H+;194.1229:[C12H18O2]+;207.1381:[C13H18O2]+H+;247.205:[C17H24O+2H]+H+;248.2094:[C17H30O-2H]+;249.2132:[C17H30O-H]+;273.2188:[C19H29O]+;290.2527:[C20H36O-2H]+;291.2307:[C19H29O2+H]+H+;335.2592:[C21H36O3-H]+;705.4788:[C41H69O7P]+H+;706.4822:[C40H69NO7P]+ UHFFFAOYSA OTJLEFPWTYBLNF 191.99937377580147 45.0333_74.9;57.0701_47.5;71.0852_149.9;85.101_187.3;86.1029_26.2;87.0437_212.3;89.0598_999.0;121.1013_26.2;122.0682_34.3;127.1484_35.0;135.0805_40.6;135.116_27.5;148.084_26.2;149.096_112.4;163.1122_99.9;165.0906_174.8;191.1056_46.8;191.1439_25.6;194.1229_28.7;207.1381_30.6;247.205_686.8;248.2094_87.4;249.2132_25.6;273.2188_38.1;290.2527_29.3;291.2307_493.3;335.2592_44.3;705.4788_57.4;706.4822_42.5 29 44 1245 1245_CNP0099821 0.05948259859122319 0.9850104696694814 InChI=1S/C43H67N3O6/c1-3-4-5-9-30(20-21-44)10-6-7-13-42-33(27-47)23-34(52-42)17-14-31-15-19-40(49)43(22-31)51-28-41(50)39-24-36-37(26-45-25-29(2)48)35-12-8-11-32(35)16-18-38(36)46-39/h15,19,22-24,29-30,32,35,37,41,45-50H,3-14,16-18,20-21,25-28,44H2,1-2H3 348.0;348.0;348.0;696.0;696.0;1672.0;1785.0;808.0;708.0;1201.0;808.0;696.0;1915.0;1673.0;1815.0;1915.0;796.0;1244.0;1244.0;1530.0;1672.0;896.0;1044.0;896.0;796.0;696.0;708.0;653.0;653.0;1772.0;305.0;348.0 2 45.0333:[C]([C])[O];57.0701:[C]([C])[C][C];71.0852:[C]([C])[C][C][C];85.101:[C]([C])[C][C][C][C];86.1029:[C]([C])[C][C][C][N];87.0437:[C]([C]O[c][c])[O];90.0633:[C]([C][O])([c][n])[O];119.0503:[C][C]c1[c][c]c([c][c]1)[O];121.0644:[C][C]c1[c][c]c([c][c]1)[O];121.1013:[C]1[C][C][C]([C]1[C][C])[C][C];122.0682:[C][C]c1[c][c]c([c][c]1)[O];127.1484:[C]([C])[C][C][C][C][C][C][C];135.0805:[C]([C]c1[c][c]c([c][c]1)[O])[c];135.116:[C]1[C][C][C]2[C]1[C][C][c][c][C]2;147.081:[C]([C]c1[c][c]c([c][c]1)[O])[c][c];148.084:[C]([C]c1[c][c]c([c][c]1)[O])[c][c];165.0906:[C]([C])[C]c1c([c]c([C][C])o1)[C][O];177.1122:[C]([C])([C][N][C][C]c1[c][c]nc1[C])[O];191.1056:[C]([C])c1c([c][c]n1)[C][C][N][C][C]([C])[O];191.1439:[C]1[C][C][C]2[C]1[C][C]c(c([c])[C]2[C][N])[n];194.1229:[C]([C][C])[C]c1c([c]c([C][C][c])o1)[C][O];207.1381:[C]([C][C][C][C][C][N])[C]c1c([c][c]o1)[C][O];209.1169:[C]([C])([C][N][C][C]c1[c]c([C][O])nc1[C])[O];247.205:[C]([C])[C][C][C][C]([C][C][C][C]c1[c][c][c]o1)[C][C][N];248.2094:[C]([C])[C][C][C][C]([C][C][C][C]c1[c][c][c]o1)[C][C][N];249.2132:[C]([C])[C][C][C][C]([C][C][C][C]c1[c][c][c]o1)[C][C][N];290.2527:[C]([C])[C][C][C][C]([C][C][C][C]c1c([c]c([C][C])o1)[C])[C][C][N];291.2307:[C]([C])[C][C][C][C]([C][C][C][C]c1c([c]c([C][C])o1)[C][O])[C][C];292.2348:[C]([C])[C][C][C][C]([C][C][C][C]c1c([c]c([C][C])o1)[C][O])[C][C];335.2592:[C]([C][C][C]([C][C])[C][C][N])[C]c1c([c]c([C][C][c][c][c][c][O])o1)[C][O];705.4788:[C]([C])[C][C][C][C]([C][C][C][C]c1c([c]c([C][C]c2[c][c]c(c([c]2)O[C][C](c3[c]c4[C]([C][N][C][C]([C])[O])[C]5[C][C][C][C]5[C][C]c4n3)[O])[O])o1)[C][O])[C][C];706.4822:[C]([C])[C][C][C]([C][C][C][C]c1c([c]c([C][C]c2[c][c]c(c([c]2)O[C][C](c3[c]c4[C]([C][N][C][C]([C])[O])[C]5[C][C][C][C]5[C][C]c4n3)[O])[O])o1)[C][O])[C][C][N] 721.5029868639999 CNP0127283 C43H67N3O6 45.0333:[C2H5O]+;57.0701:[C4H9]+;71.0852:[C5H11]+;85.101:[C6H12]+H+;86.1029:[C5H11N]+H+;87.0437:[C4H5O2+H]+H+;90.0633:[C3H5NO2+2H]+H+;119.0503:[C8H8O-H]+;121.0644:[C8H8O]+H+;121.1013:[C9H15-2H]+;122.0682:[C8H8O+H]+H+;127.1484:[C9H18]+H+;135.0805:[C9H8O+2H]+H+;135.116:[C10H13+H]+H+;147.081:[C10H9O+H]+H+;148.084:[C10H9O+2H]+H+;165.0906:[C10H14O2-H]+;177.1122:[C10H15N2O-2H]+;191.1056:[C11H17N2O-2H]+;191.1439:[C12H18N2]+H+;194.1229:[C12H16O2+H]+H+;207.1381:[C12H19NO2-2H]+;209.1169:[C11H17N2O2]+;247.205:[C16H27NO-2H]+;248.2094:[C16H27NO-H]+;249.2132:[C16H27NO]+;290.2527:[C19H32NO]+;291.2307:[C19H31O2]+;292.2348:[C19H31O2]+H+;335.2592:[C20H30NO3+2H]+H+;705.4788:[C43H64N2O6]+H+;706.4822:[C42H64N3O6]+ UHFFFAOYSA RBPDOCIEWOUIPF 189.2975265193556 45.0333_74.9;57.0701_47.5;71.0852_149.9;85.101_187.3;86.1029_26.2;87.0437_212.3;90.0633_36.2;119.0503_37.5;121.0644_168.6;121.1013_26.2;122.0682_34.3;127.1484_35.0;135.0805_40.6;135.116_27.5;147.081_181.1;148.084_26.2;165.0906_174.8;177.1122_224.8;191.1056_46.8;191.1439_25.6;194.1229_28.7;207.1381_30.6;209.1169_45.6;247.205_686.8;248.2094_87.4;249.2132_25.6;290.2527_29.3;291.2307_493.3;292.2348_57.4;335.2592_44.3;705.4788_57.4;706.4822_42.5 32 44 1245 1245_CNP0127283 0.05697493187591245 0.9377343871250138 InChI=1S/C41H72NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-46-38-40(39-48-50(44,45)47-37-35-42)49-41(43)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12-15,18,20,24,26,33,36,40H,3-5,7,9-11,16-17,19,21-23,25,27-32,34-35,37-39,42H2,1-2H3,(H,44,45) 640.0;348.0;348.0;348.0;348.0;708.0;908.0;696.0;908.0;448.0;1172.0;348.0;908.0;808.0;808.0;808.0;1172.0;708.0;972.0;708.0;908.0;896.0;796.0;908.0;896.0;796.0;305.0;348.0 2 45.0333:[C]([C])[O];57.0701:[C]([C])[C][C];71.0852:[C]([C])[C][C][C];85.101:[C]([C])[C][C][C][C];86.1029:[C]([C])[C][C][C][C];87.0437:[C]([C])[C]C(=O)[O];89.0598:[C]([C])[C]C(=O)[O];121.1013:[C]([C])=[C][C][C]=[C][C][C]=[C];122.0682:[C]([C])=[C][C][C][C][C][C]=O;127.1484:[C]([C])[C][C][C][C][C]=[C][C];135.0805:[C]([C])[C]=[C][C][C][C][C][C]=O;135.116:[C]([C])[C]=[C][C][C]=[C][C][C]=[C];148.084:[C](=[C])[C][C]=[C][C][C][C][C][C]=O;149.096:[C](=[C])[C][C]=[C][C][C][C][C][C]=O;163.1122:[C]([C])=[C][C][C]=[C][C][C][C][C][C]=O;165.0906:[C](=[C])[C][C]=[C][C][C][C][C]C(=O)[O];191.1056:[C]([C])[C]=[C][C][C]=[C][C][C][C][C]C(=O)[O];191.1439:[C](=[C])[C][C]=[C][C][C]=[C][C][C][C][C][C]=O;194.1229:[C]([C])[C]=[C][C][C]=[C][C][C][C][C]C(=O)[O];207.1381:[C](=[C])[C][C]=[C][C][C]=[C][C][C][C][C]C(=O)[O];247.205:[C]([C])=[C][C][C]=[C][C][C]=[C][C][C]=[C][C][C][C][C][C]=O;248.2094:[C]([C])[C][C][C]=[C][C][C][C][C][C][C][C][C][C]=[C]O[C];249.2132:[C]([C])[C][C][C]=[C][C][C][C][C][C][C][C][C][C]=[C]O[C];290.2527:[C]([C])[C][C][C][C][C]=[C][C][C][C][C][C][C][C][C][C]=[C]O[C][C];291.2307:[C]([C])[C]=[C][C][C]=[C][C][C]=[C][C][C]=[C][C][C][C][C]C(=O)O[C];335.2592:[C]([C])[C][C][C][C][C]=[C][C][C][C][C][C][C][C][C][C]=[C]O[C][C]O[C]=O;705.4788:[C]([C])[C][C][C][C][C]=[C][C][C][C][C][C][C][C][C][C]=[C]O[C][C]([C]OP([O])(=O)O[C][C])OC([C][C][C][C][C]=[C][C][C]=[C][C][C]=[C][C][C]=[C][C][C])=O;706.4822:[C]([C])[C]=[C][C][C]=[C][C][C]=[C][C][C]=[C][C][C][C][C]C(=O)O[C]([C]O[C]=[C][C][C][C][C][C][C][C][C][C]=[C][C][C][C][C][C])[C]OP([O])(=O)O[C][C][N] 721.5046402739999 CNP0015163 C41H72NO7P 45.0333:[C2H4O]+H+;57.0701:[C4H9]+;71.0852:[C5H11]+;85.101:[C6H13]+;86.1029:[C6H13]+H+;87.0437:[C4H6O2]+H+;89.0598:[C4H6O2+2H]+H+;121.1013:[C9H12]+H+;122.0682:[C8H12O-2H]+;127.1484:[C9H17+H]+H+;135.0805:[C9H13O-2H]+;135.116:[C10H15]+;148.084:[C10H14O-2H]+;149.096:[C10H14O-H]+;163.1122:[C11H16O-H]+;165.0906:[C10H14O2-H]+;191.1056:[C12H17O2-2H]+;191.1439:[C13H18O]+H+;194.1229:[C12H17O2]+H+;207.1381:[C13H18O2]+H+;247.205:[C17H24O+2H]+H+;248.2094:[C17H30O-2H]+;249.2132:[C17H30O-H]+;290.2527:[C20H36O-2H]+;291.2307:[C19H28O2+2H]+H+;335.2592:[C21H36O3-H]+;705.4788:[C41H69O7P]+H+;706.4822:[C40H69NO7P]+ UHFFFAOYSA LHPRKWVAIRUBBR 180.2120946739504 45.0333_74.9;57.0701_47.5;71.0852_149.9;85.101_187.3;86.1029_26.2;87.0437_212.3;89.0598_999.0;121.1013_26.2;122.0682_34.3;127.1484_35.0;135.0805_40.6;135.116_27.5;148.084_26.2;149.096_112.4;163.1122_99.9;165.0906_174.8;191.1056_46.8;191.1439_25.6;194.1229_28.7;207.1381_30.6;247.205_686.8;248.2094_87.4;249.2132_25.6;290.2527_29.3;291.2307_493.3;335.2592_44.3;705.4788_57.4;706.4822_42.5 28 44 1245 1245_CNP0015163 0.05852086685284209 0.9368039302751772 InChI=1S/C41H72NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-46-38-40(39-48-50(44,45)47-37-35-42)49-41(43)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,17-20,24,26,33,36,40H,3-5,7,9-11,13,15-16,21-23,25,27-32,34-35,37-39,42H2,1-2H3,(H,44,45) 640.0;348.0;348.0;348.0;348.0;708.0;908.0;696.0;908.0;612.0;1172.0;348.0;908.0;808.0;808.0;808.0;1172.0;708.0;972.0;708.0;908.0;896.0;796.0;908.0;896.0;796.0;305.0;348.0 2 45.0333:[C]([C])[O];57.0701:[C]([C])[C][C];71.0852:[C]([C])[C][C][C];85.101:[C]([C])[C][C][C][C];86.1029:[C]([C])[C][C][C][C];87.0437:[C]([C])[C]C(=O)[O];89.0598:[C]([C])[C]C(=O)[O];121.1013:[C]([C])=[C][C][C]=[C][C][C]=[C];122.0682:[C]([C])=[C][C][C][C][C][C]=O;127.1484:[C]([C])[C][C][C][C][C][C][C];135.0805:[C]([C])[C]=[C][C][C][C][C][C]=O;135.116:[C]([C])[C]=[C][C][C]=[C][C][C]=[C];148.084:[C](=[C])[C][C]=[C][C][C][C][C][C]=O;149.096:[C](=[C])[C][C]=[C][C][C][C][C][C]=O;163.1122:[C]([C])=[C][C][C]=[C][C][C][C][C][C]=O;165.0906:[C](=[C])[C][C]=[C][C][C][C][C]C(=O)[O];191.1056:[C]([C])[C]=[C][C][C]=[C][C][C][C][C]C(=O)[O];191.1439:[C](=[C])[C][C]=[C][C][C]=[C][C][C][C][C][C]=O;194.1229:[C]([C])[C]=[C][C][C]=[C][C][C][C][C]C(=O)[O];207.1381:[C](=[C])[C][C]=[C][C][C]=[C][C][C][C][C]C(=O)[O];247.205:[C]([C])=[C][C][C]=[C][C][C]=[C][C][C]=[C][C][C][C][C][C]=O;248.2094:[C]([C])[C][C][C][C][C]=[C][C][C][C][C][C][C][C]=[C]O[C];249.2132:[C]([C])[C][C][C][C][C]=[C][C][C][C][C][C][C][C]=[C]O[C];290.2527:[C]([C])[C][C][C][C][C][C][C]=[C][C][C][C][C][C][C][C]=[C]O[C][C];291.2307:[C]([C])[C]=[C][C][C]=[C][C][C]=[C][C][C]=[C][C][C][C][C]C(=O)O[C];335.2592:[C]([C])[C][C][C][C][C][C][C]=[C][C][C][C][C][C][C][C]=[C]O[C][C]O[C]=O;705.4788:[C]([C])[C][C][C][C][C][C][C]=[C][C][C][C][C][C][C][C]=[C]O[C][C]([C]OP([O])(=O)O[C][C])OC([C][C][C][C][C]=[C][C][C]=[C][C][C]=[C][C][C]=[C][C][C])=O;706.4822:[C]([C])[C]=[C][C][C]=[C][C][C]=[C][C][C]=[C][C][C][C][C]C(=O)O[C]([C]O[C]=[C][C][C][C][C][C][C][C]=[C][C][C][C][C][C][C][C])[C]OP([O])(=O)O[C][C][N] 721.5046402739999 CNP0180602 C41H72NO7P 45.0333:[C2H4O]+H+;57.0701:[C4H9]+;71.0852:[C5H11]+;85.101:[C6H13]+;86.1029:[C6H13]+H+;87.0437:[C4H6O2]+H+;89.0598:[C4H6O2+2H]+H+;121.1013:[C9H12]+H+;122.0682:[C8H12O-2H]+;127.1484:[C9H18]+H+;135.0805:[C9H13O-2H]+;135.116:[C10H15]+;148.084:[C10H14O-2H]+;149.096:[C10H14O-H]+;163.1122:[C11H16O-H]+;165.0906:[C10H14O2-H]+;191.1056:[C12H17O2-2H]+;191.1439:[C13H18O]+H+;194.1229:[C12H17O2]+H+;207.1381:[C13H18O2]+H+;247.205:[C17H24O+2H]+H+;248.2094:[C17H30O-2H]+;249.2132:[C17H30O-H]+;290.2527:[C20H36O-2H]+;291.2307:[C19H28O2+2H]+H+;335.2592:[C21H36O3-H]+;705.4788:[C41H69O7P]+H+;706.4822:[C40H69NO7P]+ UHFFFAOYSA JBVAFJJGDDAIOA 180.03328116320046 45.0333_74.9;57.0701_47.5;71.0852_149.9;85.101_187.3;86.1029_26.2;87.0437_212.3;89.0598_999.0;121.1013_26.2;122.0682_34.3;127.1484_35.0;135.0805_40.6;135.116_27.5;148.084_26.2;149.096_112.4;163.1122_99.9;165.0906_174.8;191.1056_46.8;191.1439_25.6;194.1229_28.7;207.1381_30.6;247.205_686.8;248.2094_87.4;249.2132_25.6;290.2527_29.3;291.2307_493.3;335.2592_44.3;705.4788_57.4;706.4822_42.5 28 44 1245 1245_CNP0180602 0.058496666294937265 0.7974660339244997 InChI=1S/C44H67NO7/c1-3-4-9-18-37(47)26-23-35(22-21-34-16-10-7-11-17-34)40(31-39(49)32-46)41(19-12-5-6-13-20-42(50)51)45-33-43(2,52)44(29-14-8-15-30-44)36-24-27-38(48)28-25-36/h7,10-11,16-17,23-28,37,39,41,45-49,52H,3-6,8-9,12-15,18-22,29-33H2,1-2H3,(H,50,51) 696.0;348.0;348.0;796.0;896.0;348.0;448.0;1160.0;1044.0;1144.0;1572.0;1244.0;1144.0;1672.0;1044.0;1044.0;1144.0;1144.0;1101.0;1001.0;1529.0;1101.0;896.0;896.0;796.0;896.0;1572.0;448.0;348.0 2 45.0333:[C]([C])[O];57.0701:[C]([C])[C][C];71.0852:[C]([C])[C][C][C];85.101:[C]([C][C][C])[C][C];86.1029:[C]([C][C][C])[C][C];87.0437:[C]([C])[C]C(=O)[O];89.0598:[C]([C])[C]C(=O)[O];90.0633:[C]([C][C])([C][O])[O];119.0503:[c]1[c]c([c][c]c1[O])[C][C];121.0644:[c]1[c]c([c][c]c1[O])[C][C];121.1013:[C]1[C][C][C][C]([C]1)c([c])[c];122.0682:[c]1[c]c([c][c]c1[O])[C][C];135.0805:[c]1[c]c([c][c]c1[O])[C][C][C];135.116:[C]1[C][C][C][C]([C]1)c([c])[c][c];147.081:[c]1[c]c([c][c]c1[O])[C]([C][C])[C];148.084:[c]1[c]c([c][c]c1[O])[C]([C][C])[C];149.096:[c]1[c]c([c][c]c1[O])[C]([C][C])[C];163.1122:[c]1[c]c([c][c]c1[O])[C]([C][C])[C][C];165.0906:[c]1[c]c([c][c]c1[O])[C]C([C])([C])[O];191.1056:[c]1[c]c([c][c]c1[O])[C]([C][C])C([C])([C])[O];191.1439:[C]1[C][C][C]C([C]1)(c([c])[c][c])C([C])([C])[O];194.1229:[c]1[c]c([c][c]c1[O])[C]([C])C([C])([C][N])[O];207.1381:[c]1[c][c][c]c([c]1)[C][C][C]=[C][C][C]([C][O])[O];273.2188:[C]([C])[C][C][C][C]([C]=[C]C([C][C]c1[c][c][c][c][c]1)=[C][C])[O];291.2307:[C]1[C][C][C]C([C]1)(c2[c][c]c([c][c]2)[O])C([C])([C][N][C][C][C])[O];292.2348:[C]1[C][C][C]C([C]1)(c2[c][c]c([c][c]2)[O])C([C])([C][N][C][C][C])[O];335.2592:[C]([C][C][C][C][N][C]C([C])(C1([C][C][C][C][C]1)c([c])[c])[O])[C][C]C(=O)[O];705.4788:[C]([C])[C][C][C]([C]=[C]C([C][C]c1[c][c][c][c][c]1)=C([C][C]([C][O])[O])[C]([C][C][C][C][C][C]C(=O)[O])[N][C]C([C])(C2([C][C][C][C][C]2)c3[c][c]c([c][c]3)[O])[O])[O];706.4822:[C]([C])[C][C][C]([C]=[C]C([C][C]c1[c][c][c][c][c]1)=C([C][C]([C][O])[O])[C]([C][C][C][C][C][C]C(=O)[O])[N][C]C([C])(C2([C][C][C][C][C]2)c3[c][c]c([c][c]3)[O])[O])[O] 721.4917534840001 CNP0102316 C44H67NO7 45.0333:[C2H4O]+H+;57.0701:[C4H9]+;71.0852:[C5H11]+;85.101:[C6H11+H]+H+;86.1029:[C6H11+2H]+H+;87.0437:[C4H7O2]+;89.0598:[C4H7O2+H]+H+;90.0633:[C4H7O2+2H]+H+;119.0503:[C8H7O]+;121.0644:[C8H7O+H]+H+;121.1013:[C9H12]+H+;122.0682:[C8H7O+2H]+H+;135.0805:[C9H9O+H]+H+;135.116:[C10H13+H]+H+;147.081:[C10H11O]+;148.084:[C10H11O]+H+;149.096:[C10H11O+H]+H+;163.1122:[C11H13O+H]+H+;165.0906:[C10H11O2+H]+H+;191.1056:[C12H15O2]+;191.1439:[C13H19O]+;194.1229:[C11H14NO2+H]+H+;207.1381:[C13H16O2+2H]+H+;273.2188:[C19H26O+2H]+H+;291.2307:[C18H27NO2+H]+H+;292.2348:[C18H27NO2+2H]+H+;335.2592:[C20H33NO3]+;705.4788:[C43H64NO7-H]+;706.4822:[C43H64NO7]+ UHFFFAOYSA SKORDPSEMMLGCH 153.25557682220585 45.0333_74.9;57.0701_47.5;71.0852_149.9;85.101_187.3;86.1029_26.2;87.0437_212.3;89.0598_999.0;90.0633_36.2;119.0503_37.5;121.0644_168.6;121.1013_26.2;122.0682_34.3;135.0805_40.6;135.116_27.5;147.081_181.1;148.084_26.2;149.096_112.4;163.1122_99.9;165.0906_174.8;191.1056_46.8;191.1439_25.6;194.1229_28.7;207.1381_30.6;273.2188_38.1;291.2307_493.3;292.2348_57.4;335.2592_44.3;705.4788_57.4;706.4822_42.5 29 44 1245 1245_CNP0102316 0.05094179944311557 0.6686219308546761 InChI=1S/C41H72NO7P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-41(43)47-38-40(39-49-50(44,45)48-37-35-42)46-36-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,26,28,33,36,40H,3-4,6,8-10,12,14-16,18,20,23-25,27,29-32,34-35,37-39,42H2,1-2H3,(H,44,45) 640.0;348.0;348.0;348.0;908.0;348.0;696.0;896.0;305.0;348.0;1172.0;696.0;1072.0;348.0;808.0;348.0;908.0;808.0;972.0;796.0;808.0;708.0;808.0;696.0 2 45.0333:[C]([C])[O];57.0701:[C]([C])[C][C];71.0852:[C]([C])[C][C][C];85.101:[C]([C])[C][C][C][C];86.1029:[C]([C])[C][C][C][C];87.0437:[C]([C])C(=O)O[C];89.0598:[C]([C])C(=O)O[C];121.0644:[C]([C])[C]=[C][C][C][C][C]=O;121.1013:[C]([C])=[C][C][C]=[C][C][C]=[C];122.0682:[C]([C])[C]=[C][C][C][C][C]=O;127.1484:[C]([C])[C][C][C][C][C][C][C];135.0805:[C](=[C])[C][C]=[C][C][C][C][C]=O;135.116:[C]([C])[C]=[C][C][C]=[C][C][C]=[C];148.084:[C]([C])=[C][C][C]=[C][C][C][C][C]=O;149.096:[C]([C])=[C][C][C]=[C][C][C][C][C]=O;163.1122:[C]([C])[C]=[C][C][C]=[C][C][C][C][C]=O;165.0906:[C](=[C])[C][C]=[C][C][C][C]C(=O)O[C];191.1056:[C](=[C])[C][C]=[C][C][C]=[C][C][C][C]C(=O)[O];191.1439:[C]([C])=[C][C][C]=[C][C][C]=[C][C][C][C][C]=O;194.1229:[C](=[C])[C][C]=[C][C][C]=[C][C][C][C]C(=O)[O];207.1381:[C](=[C])[C][C]=[C][C][C]=[C][C][C][C]C(=O)O[C];273.2188:[C]([C])=[C][C][C]=[C][C][C]=[C][C][C]=[C][C][C]=[C][C][C][C][C]=O;705.4788:[C]([C])[C]=[C][C][C]=[C][C][C]=[C][C][C]=[C][C][C]=[C][C][C][C]C(=O)O[C][C]([C]OP([O])(=O)O[C][C])O[C]=[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C];706.4822:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C]=[C]O[C]([C]OC([C][C][C][C]=[C][C][C]=[C][C][C]=[C][C][C]=[C][C][C]=[C][C])=O)[C]OP([O])(=O)O[C][C][N] 721.5046402739999 CNP0168307 C41H72NO7P 45.0333:[C2H4O]+H+;57.0701:[C4H9]+;71.0852:[C5H11]+;85.101:[C6H13]+;86.1029:[C6H13]+H+;87.0437:[C4H6O2]+H+;89.0598:[C4H6O2+2H]+H+;121.0644:[C8H11O-2H]+;121.1013:[C9H12]+H+;122.0682:[C8H11O-H]+;127.1484:[C9H19]+;135.0805:[C9H12O-H]+;135.116:[C10H15]+;148.084:[C10H14O-2H]+;149.096:[C10H14O-H]+;163.1122:[C11H15O]+;165.0906:[C10H14O2-H]+;191.1056:[C12H16O2-H]+;191.1439:[C13H18O]+H+;194.1229:[C12H16O2+H]+H+;207.1381:[C13H18O2]+H+;273.2188:[C19H26O+2H]+H+;705.4788:[C41H69O7P]+H+;706.4822:[C40H69NO7P]+ UHFFFAOYSA RBVIHSYTUKEAKV 128.4945506516856 45.0333_74.9;57.0701_47.5;71.0852_149.9;85.101_187.3;86.1029_26.2;87.0437_212.3;89.0598_999.0;121.0644_168.6;121.1013_26.2;122.0682_34.3;127.1484_35.0;135.0805_40.6;135.116_27.5;148.084_26.2;149.096_112.4;163.1122_99.9;165.0906_174.8;191.1056_46.8;191.1439_25.6;194.1229_28.7;207.1381_30.6;273.2188_38.1;705.4788_57.4;706.4822_42.5 24 44 1245 1245_CNP0168307 0.05009101200375471 0.668189649351186 InChI=1S/C41H72NO7P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-41(43)49-40(39-48-50(44,45)47-37-35-42)38-46-36-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,26,28,33,36,40H,3-4,6,8-10,12,14-16,18,20,23-25,27,29-32,34-35,37-39,42H2,1-2H3,(H,44,45) 640.0;348.0;348.0;348.0;908.0;348.0;708.0;908.0;305.0;348.0;1172.0;696.0;1072.0;348.0;808.0;348.0;908.0;808.0;972.0;808.0;808.0;708.0;808.0;708.0 2 45.0333:[C]([C])[O];57.0701:[C]([C])[C][C];71.0852:[C]([C])[C][C][C];85.101:[C]([C])[C][C][C][C];86.1029:[C]([C])[C][C][C][C];87.0437:[C]([C])[C]C(=O)[O];89.0598:[C]([C])[C]C(=O)[O];121.0644:[C]([C])[C]=[C][C][C][C][C]=O;121.1013:[C]([C])=[C][C][C]=[C][C][C]=[C];122.0682:[C]([C])[C]=[C][C][C][C][C]=O;127.1484:[C]([C])[C][C][C][C][C][C][C];135.0805:[C](=[C])[C][C]=[C][C][C][C][C]=O;135.116:[C]([C])[C]=[C][C][C]=[C][C][C]=[C];148.084:[C]([C])=[C][C][C]=[C][C][C][C][C]=O;149.096:[C]([C])=[C][C][C]=[C][C][C][C][C]=O;163.1122:[C]([C])[C]=[C][C][C]=[C][C][C][C][C]=O;165.0906:[C]([C])=[C][C][C]=[C][C][C][C]C(=O)[O];191.1056:[C](=[C])[C][C]=[C][C][C]=[C][C][C][C]C(=O)[O];191.1439:[C]([C])=[C][C][C]=[C][C][C]=[C][C][C][C][C]=O;194.1229:[C](=[C])[C][C]=[C][C][C]=[C][C][C][C]C(=O)[O];207.1381:[C]([C])=[C][C][C]=[C][C][C]=[C][C][C][C]C(=O)[O];273.2188:[C]([C])=[C][C][C]=[C][C][C]=[C][C][C]=[C][C][C]=[C][C][C][C][C]=O;705.4788:[C]([C])[C]=[C][C][C]=[C][C][C]=[C][C][C]=[C][C][C]=[C][C][C][C]C(=O)O[C]([C]O[C]=[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C])[C]OP([O])(=O)O[C][C];706.4822:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C]=[C]O[C][C]([C]OP([O])(=O)O[C][C][N])OC([C][C][C][C]=[C][C][C]=[C][C][C]=[C][C][C]=[C][C][C]=[C][C])=O 721.5046402739999 CNP0302299 C41H72NO7P 45.0333:[C2H4O]+H+;57.0701:[C4H9]+;71.0852:[C5H11]+;85.101:[C6H13]+;86.1029:[C6H13]+H+;87.0437:[C4H6O2]+H+;89.0598:[C4H6O2+2H]+H+;121.0644:[C8H11O-2H]+;121.1013:[C9H12]+H+;122.0682:[C8H11O-H]+;127.1484:[C9H19]+;135.0805:[C9H12O-H]+;135.116:[C10H15]+;148.084:[C10H14O-2H]+;149.096:[C10H14O-H]+;163.1122:[C11H15O]+;165.0906:[C10H14O2-H]+;191.1056:[C12H16O2-H]+;191.1439:[C13H18O]+H+;194.1229:[C12H16O2+H]+H+;207.1381:[C13H18O2]+H+;273.2188:[C19H26O+2H]+H+;705.4788:[C41H69O7P]+H+;706.4822:[C40H69NO7P]+ UHFFFAOYSA RLLOITCRNQRGJD 128.41147557594732 45.0333_74.9;57.0701_47.5;71.0852_149.9;85.101_187.3;86.1029_26.2;87.0437_212.3;89.0598_999.0;121.0644_168.6;121.1013_26.2;122.0682_34.3;127.1484_35.0;135.0805_40.6;135.116_27.5;148.084_26.2;149.096_112.4;163.1122_99.9;165.0906_174.8;191.1056_46.8;191.1439_25.6;194.1229_28.7;207.1381_30.6;273.2188_38.1;705.4788_57.4;706.4822_42.5 24 44 1245 1245_CNP0302299 0.0506725163161716 1.0 InChI=1S/C23H43N2O/c1-24-20-17-19-23(22-24)18-15-13-11-9-7-5-4-6-8-10-12-14-16-21-25(2)26-3/h17,19-20,22H,4-16,18,21H2,1-3H3/q+1 653.0;570.0;1572.0;653.0;1572.0;653.0;1674.0;1572.0;653.0;348.0;1572.0;670.0;653.0;405.0;305.0;653.0;753.0;1572.0;653.0;448.0 2 57.0707:[C]([C])[C][C];67.0549:[C]([C])[C][c][c];71.0848:[C]([C])[C][C][C];81.0698:[C]([C])[C][C][c][c];85.1007:[C]([C])[C][C][C][C];91.0543:[C]([C])c([c][c][c])[c];95.0856:[C]([C])[C][C][C][c][c];99.1164:[C]([C])[C][C][C][C][C];107.0703:[c]1[c][c][n+]([C])[c]c1[C];109.1008:[C]([C])[C][C][C][C][c][c];111.1159:[C]([C])[C][C][C][C][N][C];113.1326:[C]([C])[C][C][C][C][C][C];127.148:[C][C][C][C][C][C][C][C][C];133.086:[C]([C])[C][C]c1[c][c][c][n+][c]1;137.1324:[C]([C])[C][C][C][C][C][c][c][c];141.1652:[C]([C][C][C][C][C][C][C][C])[C];151.1465:[C]([C])[C][C]c1[c][c][c][n+]([C])[c]1;197.2245:[C]([C][C][C][C][C][C][C][C][N][C])[C][C][C];347.3152:[C]([C][C][C][C][C][C][C][C]N([C])O[C])[C][C][C][C][C][C]c1[c][c][c][n+][c]1;348.3186:[C]([C][C][C][C][C][C][C][C]N([C])O[C])[C][C][C][C][C][C]c1[c][c][c][n+][c]1 363.33699041609 CNP0434444 C23H43N2O+ 57.0707:[C4H8]+H+;67.0549:[C5H7]+;71.0848:[C5H10]+H+;81.0698:[C6H9]+;85.1007:[C6H12]+H+;91.0543:[C7H8-H]+;95.0856:[C7H11]+;99.1164:[C7H14]+H+;107.0703:[C7H9N]+;109.1008:[C8H13]+;111.1159:[C7H14N-H]+;113.1326:[C8H16]+H+;127.148:[C9H18]+H+;133.086:[C9H12N-H]+;137.1324:[C10H16]+H+;141.1652:[C10H20]+H+;151.1465:[C10H15N+H]+H+;197.2245:[C13H26N]+H+;347.3152:[C22H40N2O-H]+;348.3186:[C22H40N2O]+ UHFFFAOYSA UCGOBIVMMZGWNF 201.28680102716075 57.0707_31.1;67.0549_32.3;71.0848_57.6;81.0698_44.1;85.1007_146.9;91.0543_28.2;95.0856_64.6;99.1164_47.6;107.0703_164.5;109.1008_29.4;111.1159_35.3;113.1326_76.4;127.148_41.1;133.086_364.3;137.1324_29.4;141.1652_64.6;151.1465_31.1;197.2245_32.9;347.3152_188.0;348.3186_41.7 20 52 1390 1390_CNP0434444 1.0 1.0 InChI=1S/C18H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16(20)18(22)17(21)15-19/h16-22H,2-15H2,1H3 696.0;348.0;348.0;448.0;348.0;696.0;796.0 2 45.0326:[C]([C])[O];57.0702:[C]([C])[C][C];71.0857:[C]([C])[C][C][C];85.1012:[C]([C])[C][C][C][C];89.06:[C]([C])[C]([C][O])[O];133.0861:[C]([C])[C][C]([C]([C][O])[O])[O];151.0962:[C]([C])[C]([C]([C]([C][O])[O])[O])[O] 318.277009696 CNP0246936 C18H38O4 45.0326:[C2H4O]+H+;57.0702:[C4H9]+;71.0857:[C5H11]+;85.1012:[C6H13]+;89.06:[C4H8O2]+H+;133.0861:[C6H11O3+H]+H+;151.0962:[C6H13O4+H]+H+ UHFFFAOYSA VTIMCYVWFFHKIG 91.64518081955734 45.0326_86.9;57.0702_86.9;71.0857_246.5;85.1012_105.1;89.06_999.0;133.0861_311.4;151.0962_493.0 7 29 1268 1268_CNP0246936 1.0 0.643652337900255 InChI=1S/C21H35NO/c1-13(23)17-6-7-18-16-5-4-14-12-15(22)8-10-20(14,2)19(16)9-11-21(17,18)3/h14-19H,4-12,22H2,1-3H3/p+1 448.0;696.0;1201.0;1639.0;1592.0;1001.0;796.0;1101.0 2 45.0326:[C]([C])=O;57.0702:[C][C][C][C];71.0857:[C][C][C][C][C];85.1012:[C][C][C][C]([C])[C];95.0845:[C]1[C][C][C][C][C]1[C];121.0968:[C][C][C]1[C][C][C][C][C]1[C];139.1113:[C]1[C][C](C([C])=O)C([C])([C])[C]1;287.2211:[C]1[C][C]2[C][C]([C][C][C]2[C]3[C][C]C4([C])[C]([C][C][C]4[C]13)[C]=O)[N+] 318.27914119209 CNP0030361 C21H36NO+ 45.0326:[C2H3O+H]+H+;57.0702:[C4H6+2H]+H+;71.0857:[C5H8+2H]+H+;85.1012:[C6H10+2H]+H+;95.0845:[C7H10]+H+;121.0968:[C9H14-H]+;139.1113:[C9H14O]+H+;287.2211:[C19H30NO-H]+ UHFFFAOYSA POWBIOMTXFDIOP 58.98763489179969 45.0326_86.9;57.0702_86.9;71.0857_246.5;85.1012_105.1;95.0845_55.8;121.0968_57.1;139.1113_55.8;287.2211_85.6 8 29 1268 1268_CNP0030361 0.017566951100129714 0.5886453733439878 InChI=1S/C21H36NO/c1-4-22(5-2,6-3)18-17-21(23,19-13-9-7-10-14-19)20-15-11-8-12-16-20/h7,9-10,13-14,20,23H,4-6,8,11-12,15-18H2,1-3H3/q+1 696.0;753.0;696.0;448.0;796.0 2 57.0702:[C][C][C][C];71.0857:[C]([C][C][C])[C];85.1012:[C]1[C][C][C][C][C]1;139.1113:[C]1[C][C][C][C]([C]1)[C]([C][C])[O];287.2211:[C]([C])[N+]([C])([C])[C][C]C(c1[c][c][c][c][c]1)([C]2[C][C][C][C][C]2)[O] 318.27914119209 CNP0118155 C21H36NO+ 57.0702:[C4H8]+H+;71.0857:[C5H10]+H+;85.1012:[C6H11+H]+H+;139.1113:[C9H16O-H]+;287.2211:[C19H30NO-H]+ UHFFFAOYSA NPRHVSBSZMAEIN 53.9465116787056 57.0702_86.9;71.0857_246.5;85.1012_105.1;139.1113_55.8;287.2211_85.6 5 29 1268 1268_CNP0118155 0.017107083407884142 1.0 InChI=1S/C21H38N2O/c1-17(2)9-7-10-20-11-12-21(18(3)15-20)16-23(19(4)24)14-8-13-22(5)6/h9,11,18,21H,7-8,10,12-16H2,1-6H3/p+1 405.0;448.0;1465.0;448.0;1201.0;448.0;896.0;1465.0;1244.0;405.0 2 45.0333:[C]([C])=O;57.0694:C([C])([C])=[C];71.0847:[C]([C])=C([C])[C];85.1013:[C]([C][C])=C([C])[C];97.102:[C]1[C]=[C][C][C]([C])[C]1;99.1167:[C]([C])[C]([C])[C]([C])[C];119.0829:[C]([C][C]C(=[C][C])[C])=[C][C];151.0962:[C]([C])[C]([C][N]C([C])=O)[C]([C])[C];152.0995:[C][C][C]N([C][C][C][C])C([C])=O;319.2837:[C]([C][C]C1=[C][C][C]([C]N([C][C][C][N+][C])C([C])=O)[C]([C])[C]1)=C([C])[C] 335.30569028809003 CNP0063178 C21H39N2O+ 45.0333:[C2H3O+H]+H+;57.0694:[C4H7+H]+H+;71.0847:[C5H9+H]+H+;85.1013:[C6H11+H]+H+;97.102:[C7H10+2H]+H+;99.1167:[C7H12+2H]+H+;119.0829:[C9H13-2H]+;151.0962:[C9H15NO-2H]+;152.0995:[C9H16NO-2H]+;319.2837:[C20H36N2O-H]+ UHFFFAOYSA YFSDFXHVCMRUBE 137.19179186453624 45.0333_69.2;57.0694_33.5;71.0847_50.7;85.1013_121.3;97.102_42.8;99.1167_57.8;119.0829_30.0;151.0962_999.0;152.0995_62.8;319.2837_185.5 10 30 1269 1269_CNP0063178 1.0 0.7876452171223169 InChI=1S/C19H35N5/c1-22-12-5-9-20-11-16-24(14-6-13-23(2)18-17-22)15-8-19-7-3-4-10-21-19/h3-4,7,10,20H,5-6,8-9,11-18H2,1-2H3/p+2 305.0;405.0;2022.0 2 107.07:[c]1[c][c]c([C][C])[n+][c]1;133.0855:[c]([c][c][c][C][C]N([C])[C])[c];319.2837:[c]1[c][c]c([C][C]N2[C][C][C]N([C])[C][C][N][C][C][C][N+][C][C]2)[n+][c]1 335.30379902418 CNP0044765 C19H37N5+2 107.07:[C7H9N]+;133.0855:[C9H12N-H]+;319.2837:[C18H34N5-H]+ UHFFFAOYSA YRVNCVABXMBHRD 108.05845869054237 107.07_199.8;133.0855_449.6;319.2837_185.5 3 30 1269 1269_CNP0044765 0.20763230262790994 1.0 InChI=1S/C26H49NOS/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-29-26-25(28-3)24(2)23-27-26/h27H,2,4-23H2,1,3H3 1060.0;1365.0;348.0;348.0;720.0;708.0;348.0;448.0;348.0;820.0;348.0;348.0;720.0;348.0;1365.0;908.0;448.0;348.0;448.0;708.0;958.0;348.0;720.0 2 45.0338:O([C])[C];57.0698:[C]([C])[C][C];71.0855:[C]([C])[C][C][C];83.0856:[C]([C])[C][C][C][C];85.1013:[C]([C])[C][C][C][C];91.0561:[C]([C])[C][C][S];99.1164:[C]([C])[C][C][C][C][C];111.1165:[C]([C])[C][C][C][C][C][C];113.1322:[C]([C])[C][C][C][C][C][C];131.0715:[C]([C])[C][C][C]S[C][N];150.0268:[C]([C])[C]SC1=[C]C(=[C])[C][N]1;155.0313:C1(=[C])[C][N]C(=C1O[C])S[C];169.1944:[C]([C])[C][C][C][C][C][C][C][C][C][C];197.078:[C]([C])[C][C]SC1=C(C(=[C])[C][N]1)O[C];209.114:[C]([C])[C][C][C][C][C]SC1=[C]C(=[C])[C][N]1;239.1497:[C]([C])[C][C][C][C][C][C]S[C]=C(C(=[C])[C])O[C];240.1523:[C]([C])[C][C][C][C][C]SC1=C(C(=[C])[C][N]1)O[C];258.2497:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C][S];299.2601:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]S[C][N];363.3092:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]SC1=[C]C(=[C])[C][N]1;407.3369:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]SC1=C(C(=[C])[C][N]1)O[C];408.3404:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]SC1=C(C(=[C])[C][N]1)O[C];409.343:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]SC1=C(C(=[C])[C][N]1)O[C] 423.353486188 CNP0359298 C26H49NOS 45.0338:[C2H3O+H]+H+;57.0698:[C4H9]+;71.0855:[C5H11]+;83.0856:[C6H12-H]+;85.1013:[C6H13]+;91.0561:[C4H8S+2H]+H+;99.1164:[C7H15]+;111.1165:[C8H16-H]+;113.1322:[C8H17]+;131.0715:[C6H11NS+H]+H+;150.0268:[C8H10NS-2H]+;155.0313:[C7H10NOS-H]+;169.1944:[C12H25]+;197.078:[C10H16NOS-H]+;209.114:[C12H18NS]+H+;239.1497:[C14H23OS]+;240.1523:[C13H22NOS]+;258.2497:[C16H32S+H]+H+;299.2601:[C18H35NS+H]+H+;363.3092:[C23H40NS]+H+;407.3369:[C25H46NOS-H]+;408.3404:[C25H46NOS]+;409.343:[C25H46NOS]+H+ UHFFFAOYSA QPMJZXUOGXCBCJ 584.4230198880363 45.0338_52.4;57.0698_68.3;71.0855_108.2;83.0856_50.0;85.1013_166.5;91.0561_39.1;99.1164_56.6;111.1165_41.6;113.1322_45.8;131.0715_36.6;150.0268_46.6;155.0313_33.3;169.1944_66.6;197.078_35.8;209.114_36.6;239.1497_599.4;240.1523_116.6;258.2497_40.8;299.2601_54.9;363.3092_61.6;407.3369_999.0;408.3404_316.4;409.343_116.6 23 41 1276 1276_CNP0359298 1.0 0.948244484656439 InChI=1S/C25H46N2O3/c1-23(2)17-21(27-18-19-8-6-5-7-9-19)25(11-10-22(28)26-14-15-30-4)13-12-24(3,29)16-20(23)25/h19-21,27,29H,5-18H2,1-4H3,(H,26,28)/p+1 348.0;1244.0;696.0;808.0;448.0;696.0;348.0;405.0;448.0;448.0;348.0;908.0;348.0;405.0;1244.0;1244.0 2 45.0338:O([C])[C];57.0698:[C][C][C][C];71.0855:[C]([C][C][C])[C];83.0856:[C]1[C][C][C][C][C]1;85.1013:[C]1[C][C][C][C][C]1;91.0561:[C]([C][N+]=[C][O])[O];99.1164:[C]1[C][C][C][C]([C]1)[C];169.1944:[C]1[C][C][C][C]([C]1)[C][N][C][C][C][C];195.1246:[C]([C]C(=[N+][C])[O])[C]1[C][C]C([C])([C][C]1)[O];299.2601:[C]([C]C(=[N+][C][C]O[C])[O])C1([C][C])[C]([C])C([C])([C])[C][C]1[N][C];301.2761:[C]1[C][C][C][C]([C]1)[C][N][C]2[C]C([C])([C])[C]3[C][C]([C])[C][C]C32[C][C];322.3122:[C]1[C][C][C][C]([C]1)[C][N][C]2[C]C([C])([C])[C]3[C]C([C])([C][C]C32[C][C])[O];363.3092:[C]1[C][C][C][C]([C]1)[C][N][C]2[C]C([C])([C])[C]3[C]C([C])([C][C]C32[C][C]C(=[N+])[O])[O];407.3369:[C]1[C][C][C][C]([C]1)[C][N][C]2[C][C]([C])[C]3[C]C([C])([C][C]C32[C][C]C(=[N+][C][C]O[C])[O])[O];408.3404:[C]1[C][C][C][C]([C]1)[C][N][C]2[C][C]([C])[C]3[C]C([C])([C][C]C32[C][C]C(=[N+][C][C]O[C])[O])[O];409.343:[C]1[C][C][C][C]([C]1)[C][N][C]2[C][C]([C])[C]3[C]C([C])([C][C]C32[C][C]C(=[N+][C][C]O[C])[O])[O] 423.3581197840901 CNP0232423 C25H47N2O3+ 45.0338:[C2H5O]+;57.0698:[C4H8]+H+;71.0855:[C5H10]+H+;83.0856:[C6H11]+;85.1013:[C6H11+H]+H+;91.0561:[C3H6NO2+2H]+H+;99.1164:[C7H13+H]+H+;169.1944:[C11H20N+2H]+H+;195.1246:[C11H19NO2-2H]+;299.2601:[C17H32N2O2+2H]+H+;301.2761:[C21H36N-H]+;322.3122:[C21H38NO+H]+H+;363.3092:[C22H40N2O2-H]+;407.3369:[C24H44N2O3-H]+;408.3404:[C24H44N2O3]+;409.343:[C24H44N2O3]+H+ UHFFFAOYSA KYVHOKIUTNRIBA 554.1759053150907 45.0338_52.4;57.0698_68.3;71.0855_108.2;83.0856_50.0;85.1013_166.5;91.0561_39.1;99.1164_56.6;169.1944_66.6;195.1246_79.1;299.2601_54.9;301.2761_124.9;322.3122_133.2;363.3092_61.6;407.3369_999.0;408.3404_316.4;409.343_116.6 16 41 1276 1276_CNP0232423 0.05430350846772323 0.8768866145118328 InChI=1S/C25H46N2O3/c1-4-5-8-12-22(28)17-15-21-16-18-24(29)23(21)13-9-6-7-10-14-25(30)26-19-11-20-27(2)3/h15,17,21-23,28H,4-14,16,18-20H2,1-3H3,(H,26,30)/p+1 696.0;1244.0;348.0;348.0;708.0;708.0;696.0;405.0;305.0;305.0;1072.0;1144.0;808.0;1201.0;1244.0 2 45.0338:[C]([C])[O];57.0698:[C]([C])[C][C];71.0855:[C]([C])[C][C][C];83.0856:[C]([C])[C][C][C][C];85.1013:[C]([C][C][C])[C][C];95.0858:[C]([C])[C][C][C][C][C];99.1164:[C]([C][C][C][C])[C][C];111.1165:[C]([C])[C][C][C][C][C]=[C];195.1246:[C]([C][C][C][C]C([C][C])=O)[C][C]C(=[N+])[O];257.2477:[C]([C][C][C][C][C][C])[C][C]C(=[N+][C][C][C]N([C])[C])[O];299.2601:[C]([C][C][C][C][C][C]=[C][C][O])[C][C]C(=[N+][C][C][C]N([C])[C])[O];363.3092:[C]([C][C][C][C]1[C]([C]=[C][C][C][C])[C][C]C1=O)[C][C]C(=[N+][C][C][C]N([C])[C])[O];407.3369:[C]([C])[C][C][C][C]([C]=[C][C]1[C][C]C([C]1[C][C][C][C][C][C]C(=[N+][C][C][C][N][C])[O])=O)[O];408.3404:[C]([C])[C][C][C][C]([C]=[C][C]1[C][C]C([C]1[C][C][C][C][C][C]C(=[N+][C][C][C][N][C])[O])=O)[O];409.343:[C]([C])[C][C][C][C]([C]=[C][C]1[C][C]C([C]1[C][C][C][C][C][C]C(=[N+][C][C][C][N][C])[O])=O)[O] 423.35811978409 CNP0033740 C25H47N2O3+ 45.0338:[C2H4O]+H+;57.0698:[C4H9]+;71.0855:[C5H11]+;83.0856:[C6H10]+H+;85.1013:[C6H12]+H+;95.0858:[C7H12-H]+;99.1164:[C7H13+H]+H+;111.1165:[C8H13+H]+H+;195.1246:[C11H19NO2-2H]+;257.2477:[C15H30N2O+2H]+H+;299.2601:[C17H32N2O2+2H]+H+;363.3092:[C22H38N2O2]+H+;407.3369:[C24H44N2O3-H]+;408.3404:[C24H44N2O3]+;409.343:[C24H44N2O3]+H+ UHFFFAOYSA HYTUDZGQKPADOZ 512.4727233524017 45.0338_52.4;57.0698_68.3;71.0855_108.2;83.0856_50.0;85.1013_166.5;95.0858_56.6;99.1164_56.6;111.1165_41.6;195.1246_79.1;257.2477_141.5;299.2601_54.9;363.3092_61.6;407.3369_999.0;408.3404_316.4;409.343_116.6 15 41 1276 1276_CNP0033740 0.04874889435185042 0.7360619585295928 InChI=1S/C29H45NO/c1-18(2)21-10-12-28(4)17-23(14-19(3)25(28)16-21)26-9-8-24-15-22-7-6-20(11-13-31)27(22)29(24,5)30-26/h14,20-22,24,26-27,30-31H,1,6-13,15-17H2,2-5H3 348.0;796.0;1144.0;1256.0;696.0;958.0;1508.0;710.0;348.0;1856.0;348.0;796.0;1756.0;1256.0;1201.0;1549.0 2 45.0338:[C]([C])[O];57.0698:[C][C][C][C];71.0855:[C][C][C][C][C];83.0856:C(=[C])([C])[C]([C])[C];85.1013:[C][C][C]([C])[C][C];91.0561:C([C])([C])=[C][C]([C])[C];95.0858:[C][C][C]([C])C(=[C])[C];107.0706:[C]1[C][C][C]([C])[N][C]1[C];111.1165:[C]1[C][C]([C][C])[C][C]1[C];134.0891:[C]1[C][C][C]2[C]1[C][C]C2([C])[N];151.0945:[C]([C][C][C]1[C][C][C]C1([C])[N])[O];299.2601:[C]1[C][C][C]([C])[N][C]1C2=[C]C([C])=C3[C][C]([C][C]C3([C])[C]2)C(=[C])[C];363.3092:[C]1[C][C][C]2[C]1[C][C]([C][C][C]C3=[C]C([C])=C4[C][C]([C][C]C4([C])[C]3)C(=[C])[C])[C]2[C];407.3369:[C]1[C][C]([C][C][O])[C]2[C]1[C][C]([C][C][C]C3=[C]C([C])=C4[C][C]([C][C]C4([C])[C]3)C(=[C])[C])[C]2[C];408.3404:[C]1[C][C]([C][C][O])[C]2[C]1[C][C]3[C][C][C](C4=[C]C([C])=C5[C][C]([C][C]C5([C])[C]4)[C]=[C])[N]C32[C];409.343:[C]1[C][C]([C][C][O])[C]2[C]1[C][C]3[C][C][C](C4=[C]C([C])=C5[C][C]([C][C]C5([C])[C]4)[C]=[C])[N]C32[C] 423.35011506 CNP0196976 C29H45NO 45.0338:[C2H5O]+;57.0698:[C4H7+H]+H+;71.0855:[C5H8+2H]+H+;83.0856:[C6H10]+H+;85.1013:[C6H10+2H]+H+;91.0561:[C7H9-2H]+;95.0858:[C7H12-H]+;107.0706:[C7H10N-H]+;111.1165:[C8H12+2H]+H+;134.0891:[C9H14N-2H]+;151.0945:[C9H15NO-2H]+;299.2601:[C21H31N+H]+H+;363.3092:[C27H39]+;407.3369:[C29H44O-H]+;408.3404:[C28H42NO]+;409.343:[C28H42NO]+H+ UHFFFAOYSA LEWDJBCDFFMSLS 430.1715526285671 45.0338_52.4;57.0698_68.3;71.0855_108.2;83.0856_50.0;85.1013_166.5;91.0561_39.1;95.0858_56.6;107.0706_116.6;111.1165_41.6;134.0891_99.9;151.0945_99.9;299.2601_54.9;363.3092_61.6;407.3369_999.0;408.3404_316.4;409.343_116.6 16 41 1276 1276_CNP0196976 0.04662628804789301 1.0 InChI=1S/C46H82N6O6/c1-3-39-23-17-18-28-45(58-39)34-37-25-26-40-42(46(29-20-22-36(2)57-46)50-44(49-45)52(37)40)43(55)56-33-19-15-13-11-9-7-5-4-6-8-10-12-14-16-24-41(54)51(32-21-30-47)35-38(53)27-31-48/h17,23,36-40,42,53H,3-16,18-22,24-35,47-48H2,1-2H3,(H,49,50)/p+1 653.0;696.0;696.0;610.0;708.0;696.0;696.0;896.0;708.0;696.0;796.0;1373.0;796.0;696.0;796.0;696.0;653.0;1473.0;796.0;696.0;796.0;653.0;853.0;1881.0;1781.0;796.0;696.0;696.0;696.0;1263.0;1263.0;696.0;796.0;696.0;696.0;1201.0;808.0;348.0 2 45.0337:[C]([C])[O];57.07:[C]([C])[C][C];71.0859:[C]([C])[C][C][C];73.0646:[C][C][C]([C])[O];83.0853:[C]([C])[C][C]=[C][C];85.1013:[C]([C])[C][C][C][C];87.0441:[C]([C])[C]O[C]=O;89.0597:[C]([C])[C]O[C]=O;97.1011:[C]([C])[C][C]=[C][C][C];99.117:[C]([C])[C][C][C][C][C];100.1193:[C]([C])[C][C][C][C][C];109.1012:[C]([C])[C][C]=[C][C][C][C];111.1167:[C]([C])[C][C][C][C][C][C];112.1207:[C]([C])[C][C][C][C][C][C];113.061:[C]([C])[C][C][C]O[C]=O;113.1328:[C]([C])[C][C][C][C][C][C];117.0909:[C]([C][C]([C][N][C])[O])[N];121.1014:[C]([C])[C][C]=[C][C][C][C][C];125.134:[C][C][C][C][C][C][C][C][C];127.1484:[C][C][C][C][C][C][C][C][C];128.1507:[C][C][C][C][C][C][C][C][C];131.0696:[C]([C][C]([C][N][C]=O)[O])[N];133.0857:[C]([C][C]([C][N][C]=O)[O])[N];134.0885:[C]([C])[C][C]=[C][C][C][C]([C])[N];135.1016:[C]([C])[C][C]=[C][C][C][C]([C])[N];139.146:[C]([C][C][C][C][C][C][C][C])[C];141.1636:[C]([C][C][C][C][C][C][C][C])[C];155.1788:[C]([C][C][C][C][C][C][C][C])[C][C];169.1949:[C]([C][C][C][C][C][C][C][C])[C][C][C];177.1121:[C]([C])[C]1[C]=[C][C][C]C([C][C])(N=[C])O1;178.1152:[C]([C])[C]1[C]=[C][C][C]C([C][C])(N=[C])O1;183.2095:[C]([C][C][C][C][C][C][C][C])[C][C][C][C];184.2138:[C]([C][C][C][C][C][C][C][C])[C][C][C][C];197.2275:[C]([C][C][C][C][C][C][C][C])[C][C][C][C][C];227.196:[C]([C][C][C][C][C])[C][C][C][C][C][C][C]O[C]=O;265.1665:[C]([C])[C][C][C][C][C][C]OC([C][C]1[C][C][C][C]([C])O1)=O;341.3436:[C]([C][C][C][C][C][C][C][C]C(N([C][C][C][N+])[C][C][C][C][N])=O)[C][C][C];444.2923:[C]([C])[C]1[C]=[C][C][C]C2([C][C]3[C][C][C]4[C](C(=O)O[C][C][C])C5([C][C][C][C]([C])O5)[N]C(=N2)N34)O1 815.6368607960901 CNP0435770 C46H83N6O6+ 45.0337:[C2H4O]+H+;57.07:[C4H8]+H+;71.0859:[C5H10]+H+;73.0646:[C4H8O]+H+;83.0853:[C6H10]+H+;85.1013:[C6H12]+H+;87.0441:[C4H6O2]+H+;89.0597:[C4H6O2+2H]+H+;97.1011:[C7H12]+H+;99.117:[C7H14]+H+;100.1193:[C7H14+H]+H+;109.1012:[C8H12]+H+;111.1167:[C8H16-H]+;112.1207:[C8H16]+;113.061:[C6H10O2-H]+;113.1328:[C8H16]+H+;117.0909:[C5H12N2O]+H+;121.1014:[C9H14-H]+;125.134:[C9H18-H]+;127.1484:[C9H18]+H+;128.1507:[C9H18+H]+H+;131.0696:[C5H10N2O2]+H+;133.0857:[C5H10N2O2+2H]+H+;134.0885:[C9H14N-2H]+;135.1016:[C9H14N-H]+;139.146:[C10H20-H]+;141.1636:[C10H20]+H+;155.1788:[C11H22]+H+;169.1949:[C12H24]+H+;177.1121:[C11H15NO]+;178.1152:[C11H15NO]+H+;183.2095:[C13H26]+H+;184.2138:[C13H26+H]+H+;197.2275:[C14H28]+H+;227.196:[C14H26O2]+H+;265.1665:[C16H27O3-2H]+;341.3436:[C20H41N3O+H]+H+;444.2923:[C25H38N3O4]+ UHFFFAOYSA XKJMKIJXBCHUJK 42.26418508575599 45.0337_59.6;57.07_28.0;71.0859_57.8;73.0646_24.5;83.0853_43.8;85.1013_166.5;87.0441_84.1;89.0597_999.0;97.1011_63.1;99.117_80.6;100.1193_8.1;109.1012_7.7;111.1167_66.6;112.1207_8.6;113.061_11.6;113.1328_38.6;117.0909_115.7;121.1014_8.9;125.134_15.1;127.1484_47.3;128.1507_8.6;131.0696_35.1;133.0857_771.2;134.0885_61.3;135.1016_22.8;139.146_12.6;141.1636_35.1;155.1788_19.3;169.1949_22.8;177.1121_227.8;178.1152_22.8;183.2095_21.0;184.2138_8.9;197.2275_19.3;227.196_7.4;265.1665_10.9;341.3436_10.9;444.2923_7.9 38 50 1789 1789_CNP0435770 1.0 0.8657262301336099 InChI=1S/C46H90NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2/h17,19,44H,6-16,18,20-43H2,1-5H3 640.0;348.0;348.0;908.0;696.0;348.0;696.0;896.0;696.0;348.0;348.0;796.0;348.0;348.0;796.0;348.0;896.0;348.0;348.0;348.0;348.0;348.0;348.0;348.0;348.0;348.0;348.0;708.0;348.0;460.0;783.0 2 45.0337:[C]([C])[O];57.07:[C]([C])[C][C];71.0859:[C]([C])[C][C][C];73.0646:[C]([C])[C][C]=O;83.0853:[C]([C])[C][C][C]=[C];85.1013:[C]([C])[C][C][C][C];87.0441:[C]([C])C(=O)O[C];89.0597:[C]([C])C(=O)O[C];97.1011:[C]([C])[C][C][C][C]=[C];99.117:[C]([C])[C][C][C][C][C];100.1193:[C]([C])[C][C][C][C][C];109.1012:[C]([C])[C][C][C][C]=[C][C];111.1167:[C]([C])[C][C][C][C][C]=[C];112.1207:[C]([C])[C][C][C][C][C]=[C];113.061:[C]([C])[C][C]C(=O)O[C];113.1328:[C]([C])[C][C][C][C][C][C];117.0909:[C]([C])[C][C]C(=O)O[C];125.134:[C]([C])[C][C][C][C][C]=[C][C];127.1484:[C]([C])[C][C][C][C][C][C][C];128.1507:[C]([C])[C][C][C][C][C][C][C];139.146:[C]([C])[C][C][C][C][C]=[C][C][C];141.1636:[C]([C])[C][C][C][C][C][C][C][C];155.1788:[C]([C])[C][C][C][C][C][C][C][C][C];169.1949:[C]([C])[C][C][C][C][C][C][C][C][C][C];183.2095:[C]([C])[C][C][C][C][C][C][C][C][C][C][C];184.2138:[C]([C])[C][C][C][C][C][C][C][C][C][C][C];197.2275:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C];227.196:[C]([C])[C][C][C][C][C][C][C][C][C][C][C]C(=O)[O];253.2891:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C];341.3436:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]C(=O)[O];444.2923:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]C(=O)O[C][C]O[P](=O)[O-] 815.6404054699999 CNP0374391 C46H90NO8P 45.0337:[C2H4O]+H+;57.07:[C4H9]+;71.0859:[C5H11]+;73.0646:[C4H6O+2H]+H+;83.0853:[C6H10]+H+;85.1013:[C6H13]+;87.0441:[C4H6O2]+H+;89.0597:[C4H6O2+2H]+H+;97.1011:[C7H12]+H+;99.117:[C7H15]+;100.1193:[C7H15]+H+;109.1012:[C8H14-H]+;111.1167:[C8H15]+;112.1207:[C8H15]+H+;113.061:[C6H10O2-H]+;113.1328:[C8H17]+;117.0909:[C6H10O2+2H]+H+;125.134:[C9H17]+;127.1484:[C9H19]+;128.1507:[C9H19]+H+;139.146:[C10H19]+;141.1636:[C10H21]+;155.1788:[C11H23]+;169.1949:[C12H25]+;183.2095:[C13H27]+;184.2138:[C13H27]+H+;197.2275:[C14H29]+;227.196:[C14H26O2]+H+;253.2891:[C18H37]+;341.3436:[C22H43O2+H]+H+;444.2923:[C24H46O5P-H]+ UHFFFAOYSA PIILEMYAXFKXLL 36.589213623960674 45.0337_59.6;57.07_28.0;71.0859_57.8;73.0646_24.5;83.0853_43.8;85.1013_166.5;87.0441_84.1;89.0597_999.0;97.1011_63.1;99.117_80.6;100.1193_8.1;109.1012_7.7;111.1167_66.6;112.1207_8.6;113.061_11.6;113.1328_38.6;117.0909_115.7;125.134_15.1;127.1484_47.3;128.1507_8.6;139.146_12.6;141.1636_35.1;155.1788_19.3;169.1949_22.8;183.2095_21.0;184.2138_8.9;197.2275_19.3;227.196_7.4;253.2891_24.5;341.3436_10.9;444.2923_7.9 31 50 1789 1789_CNP0374391 0.022963632836938693 0.8615696236581943 InChI=1S/C46H90NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-28-30-32-34-36-38-45(48)52-42-44(43-54-56(50,51)53-41-40-47(3,4)5)55-46(49)39-37-35-33-31-29-26-19-17-15-13-11-9-7-2/h17,19,44H,6-16,18,20-43H2,1-5H3 640.0;348.0;348.0;908.0;696.0;348.0;696.0;896.0;696.0;348.0;348.0;796.0;348.0;348.0;796.0;348.0;896.0;348.0;348.0;348.0;348.0;348.0;348.0;348.0;348.0;348.0;348.0;696.0;348.0;460.0;883.0 2 45.0337:[C]([C])[O];57.07:[C]([C])[C][C];71.0859:[C]([C])[C][C][C];73.0646:[C]([C])[C][C]=O;83.0853:[C]([C])[C][C][C]=[C];85.1013:[C]([C])[C][C][C][C];87.0441:[C]([C])C(=O)O[C];89.0597:[C]([C])C(=O)O[C];97.1011:[C]([C])[C][C][C][C]=[C];99.117:[C]([C])[C][C][C][C][C];100.1193:[C]([C])[C][C][C][C][C];109.1012:[C]([C])[C][C][C][C]=[C][C];111.1167:[C]([C])[C][C][C][C][C]=[C];112.1207:[C]([C])[C][C][C][C][C]=[C];113.061:[C]([C])[C][C]C(=O)O[C];113.1328:[C]([C])[C][C][C][C][C][C];117.0909:[C]([C])[C][C]C(=O)O[C];125.134:[C]([C])[C][C][C][C][C]=[C][C];127.1484:[C]([C])[C][C][C][C][C][C][C];128.1507:[C]([C])[C][C][C][C][C][C][C];139.146:[C]([C])[C][C][C][C][C]=[C][C][C];141.1636:[C]([C])[C][C][C][C][C][C][C][C];155.1788:[C]([C])[C][C][C][C][C][C][C][C][C];169.1949:[C]([C])[C][C][C][C][C][C][C][C][C][C];183.2095:[C]([C])[C][C][C][C][C][C][C][C][C][C][C];184.2138:[C]([C])[C][C][C][C][C][C][C][C][C][C][C];197.2275:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C];227.196:[C]([C])[C][C][C][C][C][C][C][C][C][C]C(=O)O[C];253.2891:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C];341.3436:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]C(=O)[O];444.2923:[C]([C])[C][C][C][C][C]=[C][C][C][C][C][C][C][C]C(=O)O[C][C]O[P](=O)O[C][C][N+]([C])([C])[C] 815.6404054699999 CNP0002153 C46H90NO8P 45.0337:[C2H4O]+H+;57.07:[C4H9]+;71.0859:[C5H11]+;73.0646:[C4H6O+2H]+H+;83.0853:[C6H10]+H+;85.1013:[C6H13]+;87.0441:[C4H6O2]+H+;89.0597:[C4H6O2+2H]+H+;97.1011:[C7H12]+H+;99.117:[C7H15]+;100.1193:[C7H15]+H+;109.1012:[C8H14-H]+;111.1167:[C8H15]+;112.1207:[C8H15]+H+;113.061:[C6H10O2-H]+;113.1328:[C8H17]+;117.0909:[C6H10O2+2H]+H+;125.134:[C9H17]+;127.1484:[C9H19]+;128.1507:[C9H19]+H+;139.146:[C10H19]+;141.1636:[C10H21]+;155.1788:[C11H23]+;169.1949:[C12H25]+;183.2095:[C13H27]+;184.2138:[C13H27]+H+;197.2275:[C14H29]+;227.196:[C14H26O2]+H+;253.2891:[C18H37]+;341.3436:[C22H43O2+H]+H+;444.2923:[C23H45NO5P-2H]+ UHFFFAOYSA FOYSSFIXMSIYBS 36.41353803855506 45.0337_59.6;57.07_28.0;71.0859_57.8;73.0646_24.5;83.0853_43.8;85.1013_166.5;87.0441_84.1;89.0597_999.0;97.1011_63.1;99.117_80.6;100.1193_8.1;109.1012_7.7;111.1167_66.6;112.1207_8.6;113.061_11.6;113.1328_38.6;117.0909_115.7;125.134_15.1;127.1484_47.3;128.1507_8.6;139.146_12.6;141.1636_35.1;155.1788_19.3;169.1949_22.8;183.2095_21.0;184.2138_8.9;197.2275_19.3;227.196_7.4;253.2891_24.5;341.3436_10.9;444.2923_7.9 31 50 1789 1789_CNP0002153 0.022938606895022143 0.7822437069300265 InChI=1S/C46H90NO8P/c1-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-29-30-32-34-36-38-45(48)52-42-44(43-54-56(50,51)53-41-40-47(3,4)5)55-46(49)39-37-35-33-31-28-17-15-13-11-9-7-2/h13,15,44H,6-12,14,16-43H2,1-5H3 640.0;348.0;348.0;908.0;348.0;348.0;696.0;896.0;348.0;348.0;348.0;796.0;348.0;348.0;796.0;348.0;896.0;348.0;348.0;348.0;348.0;348.0;348.0;348.0;348.0;348.0;348.0;460.0;348.0;896.0 2 45.0337:[C]([C])[O];57.07:[C]([C])[C][C];71.0859:[C]([C])[C][C][C];73.0646:[C]([C])[C][C]=O;83.0853:[C]([C])[C][C][C]=[C];85.1013:[C]([C])[C][C][C][C];87.0441:[C]([C])C(=O)O[C];89.0597:[C]([C])C(=O)O[C];97.1011:[C]([C])[C][C][C]=[C][C];99.117:[C]([C])[C][C][C][C][C];100.1193:[C]([C])[C][C][C][C][C];109.1012:[C]([C])[C][C]=[C][C][C][C];111.1167:[C]([C])[C][C][C]=[C][C][C];112.1207:[C]([C])[C][C][C]=[C][C][C];113.061:[C]([C])[C][C]C(=O)O[C];113.1328:[C]([C])[C][C][C][C][C][C];117.0909:[C]([C])[C][C]C(=O)O[C];125.134:[C]([C])[C][C][C]=[C][C][C][C];127.1484:[C]([C])[C][C][C][C][C][C][C];128.1507:[C]([C])[C][C][C][C][C][C][C];139.146:[C]([C])[C][C][C]=[C][C][C][C][C];141.1636:[C]([C])[C][C][C][C][C][C][C][C];155.1788:[C]([C])[C][C][C][C][C][C][C][C][C];169.1949:[C]([C])[C][C][C][C][C][C][C][C][C][C];183.2095:[C]([C])[C][C][C][C][C][C][C][C][C][C][C];184.2138:[C]([C])[C][C][C][C][C][C][C][C][C][C][C];197.2275:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C];227.196:[C]([C])[C][C][C]=[C][C][C][C][C][C][C][C]C(=O)[O];253.2891:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C];341.3436:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]C(=O)O[C] 815.6404054699999 CNP0394016 C46H90NO8P 45.0337:[C2H4O]+H+;57.07:[C4H9]+;71.0859:[C5H11]+;73.0646:[C4H6O+2H]+H+;83.0853:[C6H11]+;85.1013:[C6H13]+;87.0441:[C4H6O2]+H+;89.0597:[C4H6O2+2H]+H+;97.1011:[C7H13]+;99.117:[C7H15]+;100.1193:[C7H15]+H+;109.1012:[C8H14-H]+;111.1167:[C8H15]+;112.1207:[C8H15]+H+;113.061:[C6H10O2-H]+;113.1328:[C8H17]+;117.0909:[C6H10O2+2H]+H+;125.134:[C9H17]+;127.1484:[C9H19]+;128.1507:[C9H19]+H+;139.146:[C10H19]+;141.1636:[C10H21]+;155.1788:[C11H23]+;169.1949:[C12H25]+;183.2095:[C13H27]+;184.2138:[C13H27]+H+;197.2275:[C14H29]+;227.196:[C14H25O2+H]+H+;253.2891:[C18H37]+;341.3436:[C22H42O2+2H]+H+ UHFFFAOYSA ARMWEMUEJRQZCD 33.06089281185851 45.0337_59.6;57.07_28.0;71.0859_57.8;73.0646_24.5;83.0853_43.8;85.1013_166.5;87.0441_84.1;89.0597_999.0;97.1011_63.1;99.117_80.6;100.1193_8.1;109.1012_7.7;111.1167_66.6;112.1207_8.6;113.061_11.6;113.1328_38.6;117.0909_115.7;125.134_15.1;127.1484_47.3;128.1507_8.6;139.146_12.6;141.1636_35.1;155.1788_19.3;169.1949_22.8;183.2095_21.0;184.2138_8.9;197.2275_19.3;227.196_7.4;253.2891_24.5;341.3436_10.9 30 50 1789 1789_CNP0394016 0.022461004361258627 0.7818992224593851 InChI=1S/C46H90NO8P/c1-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-17-15-13-11-9-7-2/h13,15,44H,6-12,14,16-43H2,1-5H3 640.0;348.0;348.0;908.0;348.0;348.0;696.0;896.0;348.0;348.0;348.0;796.0;348.0;348.0;796.0;348.0;896.0;348.0;348.0;348.0;348.0;348.0;348.0;348.0;348.0;348.0;348.0;460.0;348.0;908.0 2 45.0337:[C]([C])[O];57.07:[C]([C])[C][C];71.0859:[C]([C])[C][C][C];73.0646:[C]([C])[C][C]=O;83.0853:[C]([C])[C][C][C]=[C];85.1013:[C]([C])[C][C][C][C];87.0441:[C]([C])C(=O)O[C];89.0597:[C]([C])C(=O)O[C];97.1011:[C]([C])[C][C][C]=[C][C];99.117:[C]([C])[C][C][C][C][C];100.1193:[C]([C])[C][C][C][C][C];109.1012:[C]([C])[C][C]=[C][C][C][C];111.1167:[C]([C])[C][C][C]=[C][C][C];112.1207:[C]([C])[C][C][C]=[C][C][C];113.061:[C]([C])[C][C]C(=O)O[C];113.1328:[C]([C])[C][C][C][C][C][C];117.0909:[C]([C])[C][C]C(=O)O[C];125.134:[C]([C])[C][C][C]=[C][C][C][C];127.1484:[C]([C])[C][C][C][C][C][C][C];128.1507:[C]([C])[C][C][C][C][C][C][C];139.146:[C]([C])[C][C][C]=[C][C][C][C][C];141.1636:[C]([C])[C][C][C][C][C][C][C][C];155.1788:[C]([C])[C][C][C][C][C][C][C][C][C];169.1949:[C]([C])[C][C][C][C][C][C][C][C][C][C];183.2095:[C]([C])[C][C][C][C][C][C][C][C][C][C][C];184.2138:[C]([C])[C][C][C][C][C][C][C][C][C][C][C];197.2275:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C];227.196:[C]([C])[C][C][C]=[C][C][C][C][C][C][C][C]C(=O)[O];253.2891:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C];341.3436:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]C(=O)[O] 815.6404054699999 CNP0090370 C46H90NO8P 45.0337:[C2H4O]+H+;57.07:[C4H9]+;71.0859:[C5H11]+;73.0646:[C4H6O+2H]+H+;83.0853:[C6H11]+;85.1013:[C6H13]+;87.0441:[C4H6O2]+H+;89.0597:[C4H6O2+2H]+H+;97.1011:[C7H13]+;99.117:[C7H15]+;100.1193:[C7H15]+H+;109.1012:[C8H14-H]+;111.1167:[C8H15]+;112.1207:[C8H15]+H+;113.061:[C6H10O2-H]+;113.1328:[C8H17]+;117.0909:[C6H10O2+2H]+H+;125.134:[C9H17]+;127.1484:[C9H19]+;128.1507:[C9H19]+H+;139.146:[C10H19]+;141.1636:[C10H21]+;155.1788:[C11H23]+;169.1949:[C12H25]+;183.2095:[C13H27]+;184.2138:[C13H27]+H+;197.2275:[C14H29]+;227.196:[C14H25O2+H]+H+;253.2891:[C18H37]+;341.3436:[C22H42O2+2H]+H+ UHFFFAOYSA CGKBIHDFAQJNDL 33.04633345643215 45.0337_59.6;57.07_28.0;71.0859_57.8;73.0646_24.5;83.0853_43.8;85.1013_166.5;87.0441_84.1;89.0597_999.0;97.1011_63.1;99.117_80.6;100.1193_8.1;109.1012_7.7;111.1167_66.6;112.1207_8.6;113.061_11.6;113.1328_38.6;117.0909_115.7;125.134_15.1;127.1484_47.3;128.1507_8.6;139.146_12.6;141.1636_35.1;155.1788_19.3;169.1949_22.8;183.2095_21.0;184.2138_8.9;197.2275_19.3;227.196_7.4;253.2891_24.5;341.3436_10.9 30 50 1789 1789_CNP0090370 0.022458930301949814 0.7720637353862999 InChI=1S/C46H90NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2/h20-21,44H,6-19,22-43H2,1-5H3 640.0;348.0;348.0;908.0;696.0;348.0;696.0;896.0;696.0;348.0;348.0;796.0;696.0;448.0;796.0;348.0;896.0;696.0;348.0;348.0;348.0;348.0;348.0;348.0;348.0;348.0;348.0;696.0;448.0;683.0 2 45.0337:[C]([C])[O];57.07:[C]([C])[C][C];71.0859:[C]([C])[C][C][C];73.0646:[C]([C])[C][C]=O;83.0853:[C]([C])[C][C][C]=[C];85.1013:[C]([C])[C][C][C][C];87.0441:[C]([C])C(=O)O[C];89.0597:[C]([C])C(=O)O[C];97.1011:[C]([C])[C][C][C][C]=[C];99.117:[C]([C])[C][C][C][C][C];100.1193:[C]([C])[C][C][C][C][C];109.1012:[C]([C])[C][C][C][C][C]=[C];111.1167:[C]([C])[C][C][C][C][C]=[C];112.1207:[C]([C])[C][C][C][C][C][C];113.061:[C]([C])[C][C]C(=O)O[C];113.1328:[C]([C])[C][C][C][C][C][C];117.0909:[C]([C])[C][C]C(=O)O[C];125.134:[C]([C])[C][C][C][C][C][C]=[C];127.1484:[C]([C])[C][C][C][C][C][C][C];128.1507:[C]([C])[C][C][C][C][C][C][C];139.146:[C]([C])[C][C][C][C][C][C][C]=[C];141.1636:[C]([C])[C][C][C][C][C][C][C][C];155.1788:[C]([C])[C][C][C][C][C][C][C][C][C];169.1949:[C]([C])[C][C][C][C][C][C][C][C][C][C];183.2095:[C]([C])[C][C][C][C][C][C][C][C][C][C][C];184.2138:[C]([C])[C][C][C][C][C][C][C][C][C][C][C];197.2275:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C];227.196:[C]([C])[C][C][C][C][C][C][C][C][C][C]C(=O)O[C];253.2891:[C]([C])[C][C][C][C][C][C][C]=[C][C][C][C][C][C][C][C][C];444.2923:[C]([C])[C][C][C][C][C][C][C]=[C][C][C][C][C][C][C][C][C][C][C][C]C(=O)O[C][C]O[P](=O)[O-] 815.6404054699999 CNP0337641 C46H90NO8P 45.0337:[C2H4O]+H+;57.07:[C4H9]+;71.0859:[C5H11]+;73.0646:[C4H6O+2H]+H+;83.0853:[C6H10]+H+;85.1013:[C6H13]+;87.0441:[C4H6O2]+H+;89.0597:[C4H6O2+2H]+H+;97.1011:[C7H12]+H+;99.117:[C7H15]+;100.1193:[C7H15]+H+;109.1012:[C8H14-H]+;111.1167:[C8H14]+H+;112.1207:[C8H17-H]+;113.061:[C6H10O2-H]+;113.1328:[C8H17]+;117.0909:[C6H10O2+2H]+H+;125.134:[C9H16]+H+;127.1484:[C9H19]+;128.1507:[C9H19]+H+;139.146:[C10H19]+;141.1636:[C10H21]+;155.1788:[C11H23]+;169.1949:[C12H25]+;183.2095:[C13H27]+;184.2138:[C13H27]+H+;197.2275:[C14H29]+;227.196:[C14H26O2]+H+;253.2891:[C18H35+H]+H+;444.2923:[C24H44O5P]+H+ UHFFFAOYSA BBIXKOPOMMUIOM 32.63064461036672 45.0337_59.6;57.07_28.0;71.0859_57.8;73.0646_24.5;83.0853_43.8;85.1013_166.5;87.0441_84.1;89.0597_999.0;97.1011_63.1;99.117_80.6;100.1193_8.1;109.1012_7.7;111.1167_66.6;112.1207_8.6;113.061_11.6;113.1328_38.6;117.0909_115.7;125.134_15.1;127.1484_47.3;128.1507_8.6;139.146_12.6;141.1636_35.1;155.1788_19.3;169.1949_22.8;183.2095_21.0;184.2138_8.9;197.2275_19.3;227.196_7.4;253.2891_24.5;444.2923_7.9 30 50 1789 1789_CNP0337641 0.022399713166609284 0.7661414526750121 InChI=1S/C46H90NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-26-28-30-32-34-36-38-45(48)52-42-44(43-54-56(50,51)53-41-40-47(3,4)5)55-46(49)39-37-35-33-31-29-27-24-21-19-17-15-13-11-9-7-2/h17,19,44H,6-16,18,20-43H2,1-5H3 640.0;348.0;348.0;908.0;696.0;348.0;696.0;896.0;696.0;348.0;348.0;796.0;348.0;348.0;796.0;348.0;896.0;348.0;348.0;348.0;348.0;348.0;348.0;348.0;348.0;348.0;348.0;696.0;348.0;908.0 2 45.0337:[C]([C])[O];57.07:[C]([C])[C][C];71.0859:[C]([C])[C][C][C];73.0646:[C]([C])[C][C]=O;83.0853:[C]([C])[C][C][C]=[C];85.1013:[C]([C])[C][C][C][C];87.0441:[C]([C])C(=O)O[C];89.0597:[C]([C])C(=O)O[C];97.1011:[C]([C])[C][C][C][C]=[C];99.117:[C]([C])[C][C][C][C][C];100.1193:[C]([C])[C][C][C][C][C];109.1012:[C]([C])[C][C][C][C]=[C][C];111.1167:[C]([C])[C][C][C][C][C]=[C];112.1207:[C]([C])[C][C][C][C][C]=[C];113.061:[C]([C])[C][C]C(=O)O[C];113.1328:[C]([C])[C][C][C][C][C][C];117.0909:[C]([C])[C][C]C(=O)O[C];125.134:[C]([C])[C][C][C][C][C]=[C][C];127.1484:[C]([C])[C][C][C][C][C][C][C];128.1507:[C]([C])[C][C][C][C][C][C][C];139.146:[C]([C])[C][C][C][C][C]=[C][C][C];141.1636:[C]([C])[C][C][C][C][C][C][C][C];155.1788:[C]([C])[C][C][C][C][C][C][C][C][C];169.1949:[C]([C])[C][C][C][C][C][C][C][C][C][C];183.2095:[C]([C])[C][C][C][C][C][C][C][C][C][C][C];184.2138:[C]([C])[C][C][C][C][C][C][C][C][C][C][C];197.2275:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C];227.196:[C]([C])[C][C][C][C][C][C][C][C][C][C]C(=O)O[C];253.2891:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C];341.3436:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]C(=O)O[C][C] 815.6404054699999 CNP0196631 C46H90NO8P 45.0337:[C2H4O]+H+;57.07:[C4H9]+;71.0859:[C5H11]+;73.0646:[C4H6O+2H]+H+;83.0853:[C6H10]+H+;85.1013:[C6H13]+;87.0441:[C4H6O2]+H+;89.0597:[C4H6O2+2H]+H+;97.1011:[C7H12]+H+;99.117:[C7H15]+;100.1193:[C7H15]+H+;109.1012:[C8H14-H]+;111.1167:[C8H15]+;112.1207:[C8H15]+H+;113.061:[C6H10O2-H]+;113.1328:[C8H17]+;117.0909:[C6H10O2+2H]+H+;125.134:[C9H17]+;127.1484:[C9H19]+;128.1507:[C9H19]+H+;139.146:[C10H19]+;141.1636:[C10H21]+;155.1788:[C11H23]+;169.1949:[C12H25]+;183.2095:[C13H27]+;184.2138:[C13H27]+H+;197.2275:[C14H29]+;227.196:[C14H26O2]+H+;253.2891:[C18H37]+;341.3436:[C22H42O2+2H]+H+ UHFFFAOYSA FFUSYBVVEOYOMV 32.380344157726675 45.0337_59.6;57.07_28.0;71.0859_57.8;73.0646_24.5;83.0853_43.8;85.1013_166.5;87.0441_84.1;89.0597_999.0;97.1011_63.1;99.117_80.6;100.1193_8.1;109.1012_7.7;111.1167_66.6;112.1207_8.6;113.061_11.6;113.1328_38.6;117.0909_115.7;125.134_15.1;127.1484_47.3;128.1507_8.6;139.146_12.6;141.1636_35.1;155.1788_19.3;169.1949_22.8;183.2095_21.0;184.2138_8.9;197.2275_19.3;227.196_7.4;253.2891_24.5;341.3436_10.9 30 50 1789 1789_CNP0196631 0.022364056506778075 0.765954089273774 InChI=1S/C46H90NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h17,19,44H,6-16,18,20-43H2,1-5H3 640.0;348.0;348.0;908.0;696.0;348.0;696.0;896.0;696.0;348.0;348.0;796.0;348.0;348.0;796.0;348.0;896.0;348.0;348.0;348.0;348.0;348.0;348.0;348.0;348.0;348.0;348.0;708.0;348.0;908.0 2 45.0337:[C]([C])[O];57.07:[C]([C])[C][C];71.0859:[C]([C])[C][C][C];73.0646:[C]([C])[C][C]=O;83.0853:[C]([C])[C][C][C]=[C];85.1013:[C]([C])[C][C][C][C];87.0441:[C]([C])C(=O)O[C];89.0597:[C]([C])C(=O)O[C];97.1011:[C]([C])[C][C][C][C]=[C];99.117:[C]([C])[C][C][C][C][C];100.1193:[C]([C])[C][C][C][C][C];109.1012:[C]([C])[C][C][C][C]=[C][C];111.1167:[C]([C])[C][C][C][C][C]=[C];112.1207:[C]([C])[C][C][C][C][C]=[C];113.061:[C]([C])[C][C]C(=O)O[C];113.1328:[C]([C])[C][C][C][C][C][C];117.0909:[C]([C])[C][C]C(=O)O[C];125.134:[C]([C])[C][C][C][C][C]=[C][C];127.1484:[C]([C])[C][C][C][C][C][C][C];128.1507:[C]([C])[C][C][C][C][C][C][C];139.146:[C]([C])[C][C][C][C][C]=[C][C][C];141.1636:[C]([C])[C][C][C][C][C][C][C][C];155.1788:[C]([C])[C][C][C][C][C][C][C][C][C];169.1949:[C]([C])[C][C][C][C][C][C][C][C][C][C];183.2095:[C]([C])[C][C][C][C][C][C][C][C][C][C][C];184.2138:[C]([C])[C][C][C][C][C][C][C][C][C][C][C];197.2275:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C];227.196:[C]([C])[C][C][C][C][C][C][C][C][C][C][C]C(=O)[O];253.2891:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C];341.3436:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]C(=O)O[C][C] 815.6404054699999 CNP0065215 C46H90NO8P 45.0337:[C2H4O]+H+;57.07:[C4H9]+;71.0859:[C5H11]+;73.0646:[C4H6O+2H]+H+;83.0853:[C6H10]+H+;85.1013:[C6H13]+;87.0441:[C4H6O2]+H+;89.0597:[C4H6O2+2H]+H+;97.1011:[C7H12]+H+;99.117:[C7H15]+;100.1193:[C7H15]+H+;109.1012:[C8H14-H]+;111.1167:[C8H15]+;112.1207:[C8H15]+H+;113.061:[C6H10O2-H]+;113.1328:[C8H17]+;117.0909:[C6H10O2+2H]+H+;125.134:[C9H17]+;127.1484:[C9H19]+;128.1507:[C9H19]+H+;139.146:[C10H19]+;141.1636:[C10H21]+;155.1788:[C11H23]+;169.1949:[C12H25]+;183.2095:[C13H27]+;184.2138:[C13H27]+H+;197.2275:[C14H29]+;227.196:[C14H26O2]+H+;253.2891:[C18H37]+;341.3436:[C22H42O2+2H]+H+ UHFFFAOYSA SVGIHMPCJDYYLJ 32.37242539625845 45.0337_59.6;57.07_28.0;71.0859_57.8;73.0646_24.5;83.0853_43.8;85.1013_166.5;87.0441_84.1;89.0597_999.0;97.1011_63.1;99.117_80.6;100.1193_8.1;109.1012_7.7;111.1167_66.6;112.1207_8.6;113.061_11.6;113.1328_38.6;117.0909_115.7;125.134_15.1;127.1484_47.3;128.1507_8.6;139.146_12.6;141.1636_35.1;155.1788_19.3;169.1949_22.8;183.2095_21.0;184.2138_8.9;197.2275_19.3;227.196_7.4;253.2891_24.5;341.3436_10.9 30 50 1789 1789_CNP0065215 0.022362928436169414 0.7516348306428892 InChI=1S/C46H90NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-26-28-30-32-34-36-38-45(48)52-42-44(43-54-56(50,51)53-41-40-47(3,4)5)55-46(49)39-37-35-33-31-29-27-24-21-19-17-15-13-11-9-7-2/h21,24,44H,6-20,22-23,25-43H2,1-5H3 640.0;348.0;348.0;908.0;696.0;348.0;696.0;896.0;696.0;348.0;348.0;796.0;696.0;448.0;796.0;348.0;896.0;696.0;348.0;348.0;348.0;348.0;348.0;348.0;348.0;348.0;348.0;696.0;348.0;908.0 2 45.0337:[C]([C])[O];57.07:[C]([C])[C][C];71.0859:[C]([C])[C][C][C];73.0646:[C]([C])[C][C]=O;83.0853:[C]([C])[C][C][C]=[C];85.1013:[C]([C])[C][C][C][C];87.0441:[C]([C])C(=O)O[C];89.0597:[C]([C])C(=O)O[C];97.1011:[C]([C])[C][C][C][C]=[C];99.117:[C]([C])[C][C][C][C][C];100.1193:[C]([C])[C][C][C][C][C];109.1012:[C]([C])[C][C][C][C][C]=[C];111.1167:[C]([C])[C][C][C][C][C]=[C];112.1207:[C]([C])[C][C][C][C][C][C];113.061:[C]([C])[C][C]C(=O)O[C];113.1328:[C]([C])[C][C][C][C][C][C];117.0909:[C]([C])[C][C]C(=O)O[C];125.134:[C]([C])[C][C][C][C][C][C]=[C];127.1484:[C]([C])[C][C][C][C][C][C][C];128.1507:[C]([C])[C][C][C][C][C][C][C];139.146:[C]([C])[C][C][C][C][C][C][C]=[C];141.1636:[C]([C])[C][C][C][C][C][C][C][C];155.1788:[C]([C])[C][C][C][C][C][C][C][C][C];169.1949:[C]([C])[C][C][C][C][C][C][C][C][C][C];183.2095:[C]([C])[C][C][C][C][C][C][C][C][C][C][C];184.2138:[C]([C])[C][C][C][C][C][C][C][C][C][C][C];197.2275:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C];227.196:[C]([C])[C][C][C][C][C][C][C][C][C][C]C(=O)O[C];253.2891:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C];341.3436:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]C(=O)O[C][C] 815.6404054699999 CNP0002224 C46H90NO8P 45.0337:[C2H4O]+H+;57.07:[C4H9]+;71.0859:[C5H11]+;73.0646:[C4H6O+2H]+H+;83.0853:[C6H10]+H+;85.1013:[C6H13]+;87.0441:[C4H6O2]+H+;89.0597:[C4H6O2+2H]+H+;97.1011:[C7H12]+H+;99.117:[C7H15]+;100.1193:[C7H15]+H+;109.1012:[C8H14-H]+;111.1167:[C8H14]+H+;112.1207:[C8H17-H]+;113.061:[C6H10O2-H]+;113.1328:[C8H17]+;117.0909:[C6H10O2+2H]+H+;125.134:[C9H16]+H+;127.1484:[C9H19]+;128.1507:[C9H19]+H+;139.146:[C10H19]+;141.1636:[C10H21]+;155.1788:[C11H23]+;169.1949:[C12H25]+;183.2095:[C13H27]+;184.2138:[C13H27]+H+;197.2275:[C14H29]+;227.196:[C14H26O2]+H+;253.2891:[C18H37]+;341.3436:[C22H42O2+2H]+H+ UHFFFAOYSA IKNYBQRADNMEDT 31.767233599191925 45.0337_59.6;57.07_28.0;71.0859_57.8;73.0646_24.5;83.0853_43.8;85.1013_166.5;87.0441_84.1;89.0597_999.0;97.1011_63.1;99.117_80.6;100.1193_8.1;109.1012_7.7;111.1167_66.6;112.1207_8.6;113.061_11.6;113.1328_38.6;117.0909_115.7;125.134_15.1;127.1484_47.3;128.1507_8.6;139.146_12.6;141.1636_35.1;155.1788_19.3;169.1949_22.8;183.2095_21.0;184.2138_8.9;197.2275_19.3;227.196_7.4;253.2891_24.5;341.3436_10.9 30 50 1789 1789_CNP0002224 0.022276715575533203 0.7514474672416509 InChI=1S/C46H90NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h21,24,44H,6-20,22-23,25-43H2,1-5H3 640.0;348.0;348.0;908.0;696.0;348.0;696.0;896.0;696.0;348.0;348.0;796.0;696.0;448.0;796.0;348.0;896.0;696.0;348.0;348.0;348.0;348.0;348.0;348.0;348.0;348.0;348.0;708.0;348.0;908.0 2 45.0337:[C]([C])[O];57.07:[C]([C])[C][C];71.0859:[C]([C])[C][C][C];73.0646:[C]([C])[C][C]=O;83.0853:[C]([C])[C][C][C]=[C];85.1013:[C]([C])[C][C][C][C];87.0441:[C]([C])C(=O)O[C];89.0597:[C]([C])C(=O)O[C];97.1011:[C]([C])[C][C][C][C]=[C];99.117:[C]([C])[C][C][C][C][C];100.1193:[C]([C])[C][C][C][C][C];109.1012:[C]([C])[C][C][C][C][C]=[C];111.1167:[C]([C])[C][C][C][C][C]=[C];112.1207:[C]([C])[C][C][C][C][C][C];113.061:[C]([C])[C][C]C(=O)O[C];113.1328:[C]([C])[C][C][C][C][C][C];117.0909:[C]([C])[C][C]C(=O)O[C];125.134:[C]([C])[C][C][C][C][C][C]=[C];127.1484:[C]([C])[C][C][C][C][C][C][C];128.1507:[C]([C])[C][C][C][C][C][C][C];139.146:[C]([C])[C][C][C][C][C][C][C]=[C];141.1636:[C]([C])[C][C][C][C][C][C][C][C];155.1788:[C]([C])[C][C][C][C][C][C][C][C][C];169.1949:[C]([C])[C][C][C][C][C][C][C][C][C][C];183.2095:[C]([C])[C][C][C][C][C][C][C][C][C][C][C];184.2138:[C]([C])[C][C][C][C][C][C][C][C][C][C][C];197.2275:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C];227.196:[C]([C])[C][C][C][C][C][C][C][C][C][C][C]C(=O)[O];253.2891:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C];341.3436:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]C(=O)O[C][C] 815.6404054699999 CNP0384384 C46H90NO8P 45.0337:[C2H4O]+H+;57.07:[C4H9]+;71.0859:[C5H11]+;73.0646:[C4H6O+2H]+H+;83.0853:[C6H10]+H+;85.1013:[C6H13]+;87.0441:[C4H6O2]+H+;89.0597:[C4H6O2+2H]+H+;97.1011:[C7H12]+H+;99.117:[C7H15]+;100.1193:[C7H15]+H+;109.1012:[C8H14-H]+;111.1167:[C8H14]+H+;112.1207:[C8H17-H]+;113.061:[C6H10O2-H]+;113.1328:[C8H17]+;117.0909:[C6H10O2+2H]+H+;125.134:[C9H16]+H+;127.1484:[C9H19]+;128.1507:[C9H19]+H+;139.146:[C10H19]+;141.1636:[C10H21]+;155.1788:[C11H23]+;169.1949:[C12H25]+;183.2095:[C13H27]+;184.2138:[C13H27]+H+;197.2275:[C14H29]+;227.196:[C14H26O2]+H+;253.2891:[C18H37]+;341.3436:[C22H42O2+2H]+H+ UHFFFAOYSA MXRBMASUAJMEIJ 31.759314837723696 45.0337_59.6;57.07_28.0;71.0859_57.8;73.0646_24.5;83.0853_43.8;85.1013_166.5;87.0441_84.1;89.0597_999.0;97.1011_63.1;99.117_80.6;100.1193_8.1;109.1012_7.7;111.1167_66.6;112.1207_8.6;113.061_11.6;113.1328_38.6;117.0909_115.7;125.134_15.1;127.1484_47.3;128.1507_8.6;139.146_12.6;141.1636_35.1;155.1788_19.3;169.1949_22.8;183.2095_21.0;184.2138_8.9;197.2275_19.3;227.196_7.4;253.2891_24.5;341.3436_10.9 30 50 1789 1789_CNP0384384 0.022275587504924543 0.6913058692169458 InChI=1S/C46H90NO8P/c1-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-29-30-32-34-36-38-45(48)52-42-44(43-54-56(50,51)53-41-40-47(3,4)5)55-46(49)39-37-35-33-31-28-17-15-13-11-9-7-2/h19-20,44H,6-18,21-43H2,1-5H3 640.0;348.0;348.0;908.0;696.0;348.0;696.0;896.0;696.0;348.0;348.0;796.0;696.0;448.0;796.0;348.0;896.0;696.0;348.0;348.0;348.0;348.0;348.0;348.0;348.0;348.0;448.0;360.0;448.0 2 45.0337:[C]([C])[O];57.07:[C]([C])[C][C];71.0859:[C]([C])[C][C][C];73.0646:[C]([C])[C][C]=O;83.0853:[C]([C])[C][C][C]=[C];85.1013:[C]([C])[C][C][C][C];87.0441:[C]([C])C(=O)O[C];89.0597:[C]([C])C(=O)O[C];97.1011:[C]([C])[C][C][C][C]=[C];99.117:[C]([C])[C][C][C][C][C];100.1193:[C]([C])[C][C][C][C][C];109.1012:[C]([C])[C][C][C][C][C]=[C];111.1167:[C]([C])[C][C][C][C][C]=[C];112.1207:[C]([C])[C][C][C][C][C][C];113.061:[C]([C])[C][C]C(=O)O[C];113.1328:[C]([C])[C][C][C][C][C][C];117.0909:[C]([C])[C][C]C(=O)O[C];125.134:[C]([C])[C][C][C][C][C][C]=[C];127.1484:[C]([C])[C][C][C][C][C][C][C];128.1507:[C]([C])[C][C][C][C][C][C][C];139.146:[C]([C])[C][C][C][C][C][C][C]=[C];141.1636:[C]([C])[C][C][C][C][C][C][C][C];155.1788:[C]([C])[C][C][C][C][C][C][C][C][C];169.1949:[C]([C])[C][C][C][C][C][C][C][C][C][C];183.2095:[C]([C])[C][C][C][C][C][C][C][C][C][C][C];184.2138:[C]([C])[C][C][C][C][C][C][C][C][C][C][C];197.2275:[C]([C])[C][C][C][C][C][C][C]=[C][C][C][C][C];227.196:[C]([C])[C][C][C][C][C][C][C][C][C][C][C]C(=O)[O];253.2891:[C]([C])[C][C][C][C][C][C][C]=[C][C][C][C][C][C][C][C][C] 815.6404054699999 CNP0098068 C46H90NO8P 45.0337:[C2H4O]+H+;57.07:[C4H9]+;71.0859:[C5H11]+;73.0646:[C4H6O+2H]+H+;83.0853:[C6H10]+H+;85.1013:[C6H13]+;87.0441:[C4H6O2]+H+;89.0597:[C4H6O2+2H]+H+;97.1011:[C7H12]+H+;99.117:[C7H15]+;100.1193:[C7H15]+H+;109.1012:[C8H14-H]+;111.1167:[C8H14]+H+;112.1207:[C8H17-H]+;113.061:[C6H10O2-H]+;113.1328:[C8H17]+;117.0909:[C6H10O2+2H]+H+;125.134:[C9H16]+H+;127.1484:[C9H19]+;128.1507:[C9H19]+H+;139.146:[C10H19]+;141.1636:[C10H21]+;155.1788:[C11H23]+;169.1949:[C12H25]+;183.2095:[C13H27]+;184.2138:[C13H27]+H+;197.2275:[C14H27+H]+H+;227.196:[C14H27O2]+;253.2891:[C18H35+H]+H+ UHFFFAOYSA XWESAEXDQFDGEZ 29.21747920745442 45.0337_59.6;57.07_28.0;71.0859_57.8;73.0646_24.5;83.0853_43.8;85.1013_166.5;87.0441_84.1;89.0597_999.0;97.1011_63.1;99.117_80.6;100.1193_8.1;109.1012_7.7;111.1167_66.6;112.1207_8.6;113.061_11.6;113.1328_38.6;117.0909_115.7;125.134_15.1;127.1484_47.3;128.1507_8.6;139.146_12.6;141.1636_35.1;155.1788_19.3;169.1949_22.8;183.2095_21.0;184.2138_8.9;197.2275_19.3;227.196_7.4;253.2891_24.5 29 50 1789 1789_CNP0098068 0.021913489204824013 0.6913058692169458 InChI=1S/C46H90NO8P/c1-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-17-15-13-11-9-7-2/h19-20,44H,6-18,21-43H2,1-5H3 640.0;348.0;348.0;908.0;696.0;348.0;696.0;896.0;696.0;348.0;348.0;796.0;696.0;448.0;796.0;348.0;896.0;696.0;348.0;348.0;348.0;348.0;348.0;348.0;348.0;348.0;448.0;360.0;448.0 2 45.0337:[C]([C])[O];57.07:[C]([C])[C][C];71.0859:[C]([C])[C][C][C];73.0646:[C]([C])[C][C]=O;83.0853:[C]([C])[C][C][C]=[C];85.1013:[C]([C])[C][C][C][C];87.0441:[C]([C])C(=O)O[C];89.0597:[C]([C])C(=O)O[C];97.1011:[C]([C])[C][C][C][C]=[C];99.117:[C]([C])[C][C][C][C][C];100.1193:[C]([C])[C][C][C][C][C];109.1012:[C]([C])[C][C][C][C][C]=[C];111.1167:[C]([C])[C][C][C][C][C]=[C];112.1207:[C]([C])[C][C][C][C][C][C];113.061:[C]([C])[C][C]C(=O)O[C];113.1328:[C]([C])[C][C][C][C][C][C];117.0909:[C]([C])[C][C]C(=O)O[C];125.134:[C]([C])[C][C][C][C][C][C]=[C];127.1484:[C]([C])[C][C][C][C][C][C][C];128.1507:[C]([C])[C][C][C][C][C][C][C];139.146:[C]([C])[C][C][C][C][C][C][C]=[C];141.1636:[C]([C])[C][C][C][C][C][C][C][C];155.1788:[C]([C])[C][C][C][C][C][C][C][C][C];169.1949:[C]([C])[C][C][C][C][C][C][C][C][C][C];183.2095:[C]([C])[C][C][C][C][C][C][C][C][C][C][C];184.2138:[C]([C])[C][C][C][C][C][C][C][C][C][C][C];197.2275:[C]([C])[C][C][C][C][C][C][C]=[C][C][C][C][C];227.196:[C]([C])[C][C][C][C][C][C][C][C][C][C][C]C(=O)[O];253.2891:[C]([C])[C][C][C][C][C][C][C]=[C][C][C][C][C][C][C][C][C] 815.6404054699999 CNP0374674 C46H90NO8P 45.0337:[C2H4O]+H+;57.07:[C4H9]+;71.0859:[C5H11]+;73.0646:[C4H6O+2H]+H+;83.0853:[C6H10]+H+;85.1013:[C6H13]+;87.0441:[C4H6O2]+H+;89.0597:[C4H6O2+2H]+H+;97.1011:[C7H12]+H+;99.117:[C7H15]+;100.1193:[C7H15]+H+;109.1012:[C8H14-H]+;111.1167:[C8H14]+H+;112.1207:[C8H17-H]+;113.061:[C6H10O2-H]+;113.1328:[C8H17]+;117.0909:[C6H10O2+2H]+H+;125.134:[C9H16]+H+;127.1484:[C9H19]+;128.1507:[C9H19]+H+;139.146:[C10H19]+;141.1636:[C10H21]+;155.1788:[C11H23]+;169.1949:[C12H25]+;183.2095:[C13H27]+;184.2138:[C13H27]+H+;197.2275:[C14H27+H]+H+;227.196:[C14H27O2]+;253.2891:[C18H35+H]+H+ UHFFFAOYSA GIPZQCAVEQRWOM 29.21747920745442 45.0337_59.6;57.07_28.0;71.0859_57.8;73.0646_24.5;83.0853_43.8;85.1013_166.5;87.0441_84.1;89.0597_999.0;97.1011_63.1;99.117_80.6;100.1193_8.1;109.1012_7.7;111.1167_66.6;112.1207_8.6;113.061_11.6;113.1328_38.6;117.0909_115.7;125.134_15.1;127.1484_47.3;128.1507_8.6;139.146_12.6;141.1636_35.1;155.1788_19.3;169.1949_22.8;183.2095_21.0;184.2138_8.9;197.2275_19.3;227.196_7.4;253.2891_24.5 29 50 1789 1789_CNP0374674 0.021913489204824013 0.6877281496093633 InChI=1S/C46H90NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h20,22,44H,6-19,21,23-43H2,1-5H3 640.0;348.0;348.0;908.0;696.0;348.0;696.0;896.0;696.0;348.0;348.0;796.0;696.0;448.0;796.0;348.0;896.0;696.0;348.0;348.0;348.0;348.0;348.0;348.0;348.0;348.0;348.0;696.0;448.0 2 45.0337:[C]([C])[O];57.07:[C]([C])[C][C];71.0859:[C]([C])[C][C][C];73.0646:[C]([C])[C][C]=O;83.0853:[C]([C])[C][C][C]=[C];85.1013:[C]([C])[C][C][C][C];87.0441:[C]([C])C(=O)O[C];89.0597:[C]([C])C(=O)O[C];97.1011:[C]([C])[C][C][C][C]=[C];99.117:[C]([C])[C][C][C][C][C];100.1193:[C]([C])[C][C][C][C][C];109.1012:[C]([C])[C][C][C][C][C]=[C];111.1167:[C]([C])[C][C][C][C][C]=[C];112.1207:[C]([C])[C][C][C][C][C][C];113.061:[C]([C])[C][C]C(=O)O[C];113.1328:[C]([C])[C][C][C][C][C][C];117.0909:[C]([C])[C][C]C(=O)O[C];125.134:[C]([C])[C][C][C][C][C][C]=[C];127.1484:[C]([C])[C][C][C][C][C][C][C];128.1507:[C]([C])[C][C][C][C][C][C][C];139.146:[C]([C])[C][C][C][C][C][C][C]=[C];141.1636:[C]([C])[C][C][C][C][C][C][C][C];155.1788:[C]([C])[C][C][C][C][C][C][C][C][C];169.1949:[C]([C])[C][C][C][C][C][C][C][C][C][C];183.2095:[C]([C])[C][C][C][C][C][C][C][C][C][C][C];184.2138:[C]([C])[C][C][C][C][C][C][C][C][C][C][C];197.2275:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C];227.196:[C]([C])[C][C][C][C][C][C][C][C][C][C]C(=O)O[C];253.2891:[C]([C])[C][C][C][C][C][C][C]=[C][C][C][C][C][C][C][C][C] 815.6404054699999 CNP0008879 C46H90NO8P 45.0337:[C2H4O]+H+;57.07:[C4H9]+;71.0859:[C5H11]+;73.0646:[C4H6O+2H]+H+;83.0853:[C6H10]+H+;85.1013:[C6H13]+;87.0441:[C4H6O2]+H+;89.0597:[C4H6O2+2H]+H+;97.1011:[C7H12]+H+;99.117:[C7H15]+;100.1193:[C7H15]+H+;109.1012:[C8H14-H]+;111.1167:[C8H14]+H+;112.1207:[C8H17-H]+;113.061:[C6H10O2-H]+;113.1328:[C8H17]+;117.0909:[C6H10O2+2H]+H+;125.134:[C9H16]+H+;127.1484:[C9H19]+;128.1507:[C9H19]+H+;139.146:[C10H19]+;141.1636:[C10H21]+;155.1788:[C11H23]+;169.1949:[C12H25]+;183.2095:[C13H27]+;184.2138:[C13H27]+H+;197.2275:[C14H29]+;227.196:[C14H26O2]+H+;253.2891:[C18H35+H]+H+ UHFFFAOYSA PDGHHNMEFVJAAM 29.06626980377462 45.0337_59.6;57.07_28.0;71.0859_57.8;73.0646_24.5;83.0853_43.8;85.1013_166.5;87.0441_84.1;89.0597_999.0;97.1011_63.1;99.117_80.6;100.1193_8.1;109.1012_7.7;111.1167_66.6;112.1207_8.6;113.061_11.6;113.1328_38.6;117.0909_115.7;125.134_15.1;127.1484_47.3;128.1507_8.6;139.146_12.6;141.1636_35.1;155.1788_19.3;169.1949_22.8;183.2095_21.0;184.2138_8.9;197.2275_19.3;227.196_7.4;253.2891_24.5 29 50 1789 1789_CNP0008879 0.021891948603465043 0.6875407862081252 InChI=1S/C46H90NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-28-30-32-34-36-38-45(48)52-42-44(43-54-56(50,51)53-41-40-47(3,4)5)55-46(49)39-37-35-33-31-29-26-19-17-15-13-11-9-7-2/h20-21,44H,6-19,22-43H2,1-5H3 640.0;348.0;348.0;908.0;696.0;348.0;696.0;896.0;696.0;348.0;348.0;796.0;696.0;448.0;796.0;348.0;896.0;696.0;348.0;348.0;348.0;348.0;348.0;348.0;348.0;348.0;348.0;708.0;448.0 2 45.0337:[C]([C])[O];57.07:[C]([C])[C][C];71.0859:[C]([C])[C][C][C];73.0646:[C]([C])[C][C]=O;83.0853:[C]([C])[C][C][C]=[C];85.1013:[C]([C])[C][C][C][C];87.0441:[C]([C])C(=O)O[C];89.0597:[C]([C])C(=O)O[C];97.1011:[C]([C])[C][C][C][C]=[C];99.117:[C]([C])[C][C][C][C][C];100.1193:[C]([C])[C][C][C][C][C];109.1012:[C]([C])[C][C][C][C][C]=[C];111.1167:[C]([C])[C][C][C][C][C]=[C];112.1207:[C]([C])[C][C][C][C][C][C];113.061:[C]([C])[C][C]C(=O)O[C];113.1328:[C]([C])[C][C][C][C][C][C];117.0909:[C]([C])[C][C]C(=O)O[C];125.134:[C]([C])[C][C][C][C][C][C]=[C];127.1484:[C]([C])[C][C][C][C][C][C][C];128.1507:[C]([C])[C][C][C][C][C][C][C];139.146:[C]([C])[C][C][C][C][C][C][C]=[C];141.1636:[C]([C])[C][C][C][C][C][C][C][C];155.1788:[C]([C])[C][C][C][C][C][C][C][C][C];169.1949:[C]([C])[C][C][C][C][C][C][C][C][C][C];183.2095:[C]([C])[C][C][C][C][C][C][C][C][C][C][C];184.2138:[C]([C])[C][C][C][C][C][C][C][C][C][C][C];197.2275:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C];227.196:[C]([C])[C][C][C][C][C][C][C][C][C][C][C]C(=O)[O];253.2891:[C]([C])[C][C][C][C][C][C][C]=[C][C][C][C][C][C][C][C][C] 815.6404054699999 CNP0050094 C46H90NO8P 45.0337:[C2H4O]+H+;57.07:[C4H9]+;71.0859:[C5H11]+;73.0646:[C4H6O+2H]+H+;83.0853:[C6H10]+H+;85.1013:[C6H13]+;87.0441:[C4H6O2]+H+;89.0597:[C4H6O2+2H]+H+;97.1011:[C7H12]+H+;99.117:[C7H15]+;100.1193:[C7H15]+H+;109.1012:[C8H14-H]+;111.1167:[C8H14]+H+;112.1207:[C8H17-H]+;113.061:[C6H10O2-H]+;113.1328:[C8H17]+;117.0909:[C6H10O2+2H]+H+;125.134:[C9H16]+H+;127.1484:[C9H19]+;128.1507:[C9H19]+H+;139.146:[C10H19]+;141.1636:[C10H21]+;155.1788:[C11H23]+;169.1949:[C12H25]+;183.2095:[C13H27]+;184.2138:[C13H27]+H+;197.2275:[C14H29]+;227.196:[C14H26O2]+H+;253.2891:[C18H35+H]+H+ UHFFFAOYSA QZSYHJOHCCQKPM 29.05835104230639 45.0337_59.6;57.07_28.0;71.0859_57.8;73.0646_24.5;83.0853_43.8;85.1013_166.5;87.0441_84.1;89.0597_999.0;97.1011_63.1;99.117_80.6;100.1193_8.1;109.1012_7.7;111.1167_66.6;112.1207_8.6;113.061_11.6;113.1328_38.6;117.0909_115.7;125.134_15.1;127.1484_47.3;128.1507_8.6;139.146_12.6;141.1636_35.1;155.1788_19.3;169.1949_22.8;183.2095_21.0;184.2138_8.9;197.2275_19.3;227.196_7.4;253.2891_24.5 29 50 1789 1789_CNP0050094 0.02189082053285638 0.6875407862081252 InChI=1S/C46H90NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-26-28-30-32-34-36-38-45(48)52-42-44(43-54-56(50,51)53-41-40-47(3,4)5)55-46(49)39-37-35-33-31-29-27-24-21-19-17-15-13-11-9-7-2/h20,22,44H,6-19,21,23-43H2,1-5H3 640.0;348.0;348.0;908.0;696.0;348.0;696.0;896.0;696.0;348.0;348.0;796.0;696.0;448.0;796.0;348.0;896.0;696.0;348.0;348.0;348.0;348.0;348.0;348.0;348.0;348.0;348.0;708.0;448.0 2 45.0337:[C]([C])[O];57.07:[C]([C])[C][C];71.0859:[C]([C])[C][C][C];73.0646:[C]([C])[C][C]=O;83.0853:[C]([C])[C][C][C]=[C];85.1013:[C]([C])[C][C][C][C];87.0441:[C]([C])C(=O)O[C];89.0597:[C]([C])C(=O)O[C];97.1011:[C]([C])[C][C][C][C]=[C];99.117:[C]([C])[C][C][C][C][C];100.1193:[C]([C])[C][C][C][C][C];109.1012:[C]([C])[C][C][C][C][C]=[C];111.1167:[C]([C])[C][C][C][C][C]=[C];112.1207:[C]([C])[C][C][C][C][C][C];113.061:[C]([C])[C][C]C(=O)O[C];113.1328:[C]([C])[C][C][C][C][C][C];117.0909:[C]([C])[C][C]C(=O)O[C];125.134:[C]([C])[C][C][C][C][C][C]=[C];127.1484:[C]([C])[C][C][C][C][C][C][C];128.1507:[C]([C])[C][C][C][C][C][C][C];139.146:[C]([C])[C][C][C][C][C][C][C]=[C];141.1636:[C]([C])[C][C][C][C][C][C][C][C];155.1788:[C]([C])[C][C][C][C][C][C][C][C][C];169.1949:[C]([C])[C][C][C][C][C][C][C][C][C][C];183.2095:[C]([C])[C][C][C][C][C][C][C][C][C][C][C];184.2138:[C]([C])[C][C][C][C][C][C][C][C][C][C][C];197.2275:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C];227.196:[C]([C])[C][C][C][C][C][C][C][C][C][C][C]C(=O)[O];253.2891:[C]([C])[C][C][C][C][C][C][C]=[C][C][C][C][C][C][C][C][C] 815.6404054699999 CNP0257174 C46H90NO8P 45.0337:[C2H4O]+H+;57.07:[C4H9]+;71.0859:[C5H11]+;73.0646:[C4H6O+2H]+H+;83.0853:[C6H10]+H+;85.1013:[C6H13]+;87.0441:[C4H6O2]+H+;89.0597:[C4H6O2+2H]+H+;97.1011:[C7H12]+H+;99.117:[C7H15]+;100.1193:[C7H15]+H+;109.1012:[C8H14-H]+;111.1167:[C8H14]+H+;112.1207:[C8H17-H]+;113.061:[C6H10O2-H]+;113.1328:[C8H17]+;117.0909:[C6H10O2+2H]+H+;125.134:[C9H16]+H+;127.1484:[C9H19]+;128.1507:[C9H19]+H+;139.146:[C10H19]+;141.1636:[C10H21]+;155.1788:[C11H23]+;169.1949:[C12H25]+;183.2095:[C13H27]+;184.2138:[C13H27]+H+;197.2275:[C14H29]+;227.196:[C14H26O2]+H+;253.2891:[C18H35+H]+H+ UHFFFAOYSA YJEDSWZVBUZFIM 29.05835104230639 45.0337_59.6;57.07_28.0;71.0859_57.8;73.0646_24.5;83.0853_43.8;85.1013_166.5;87.0441_84.1;89.0597_999.0;97.1011_63.1;99.117_80.6;100.1193_8.1;109.1012_7.7;111.1167_66.6;112.1207_8.6;113.061_11.6;113.1328_38.6;117.0909_115.7;125.134_15.1;127.1484_47.3;128.1507_8.6;139.146_12.6;141.1636_35.1;155.1788_19.3;169.1949_22.8;183.2095_21.0;184.2138_8.9;197.2275_19.3;227.196_7.4;253.2891_24.5 29 50 1789 1789_CNP0257174 0.02189082053285638 1.0 InChI=1S/C30H49N3O/c1-18-11-22-16-28-25(23-15-27(22)29(12-18)32(4)17-23)8-7-24(31-28)14-21-10-19(2)13-30-26(21)6-5-9-33(30)20(3)34/h18-19,21-27,29-30H,5-17H2,1-4H3 405.0;696.0;1144.0;1144.0;1144.0;696.0;405.0;305.0;1406.0;896.0;796.0 2 45.0327:[C]([C])=O;57.0698:[C]([C])([C])[C];71.0853:[C]([C])([C][C])[C];85.1009:[C]([C])([C][C][C])[C];107.0697:[C]1[C][C]([C])N=C([C])[C]1;134.0889:[C]1([C])[C][C]([C][C]=[N])[C][C][C]1;177.1119:[C]1[C][C]N(C([C])=O)[C]2[C][C][C][C][C]12;178.1134:[C]1[C][C]N(C([C])=O)[C]2[C][C][C][C][C]12;301.2742:[C]1[C][C]([C][C][C])N=C2[C][C]3[C][C]([C])[C][C]4[C]3[C][C]([C]N4[C])[C]12;451.3623:[C]1[C][C]N(C([C])=O)[C]2[C][C]([C])[C][C]([C][C]3[C][C][C]4[C]5[C][C]6[C]([C][C]([C])[C][C]6[N][C]5)[C]C4=N3)[C]12;452.3658:[C]1[C][C]N(C([C])=O)[C]2[C][C]([C])[C][C]([C][C]3[C][C][C]4[C]5[C][C]6[C]([C][C]([C])[C][C]6[N][C]5)[C]C4=N3)[C]12 467.387563188 CNP0275854 C30H49N3O 45.0327:[C2H3O+H]+H+;57.0698:[C4H8]+H+;71.0853:[C5H9+H]+H+;85.1009:[C6H11+H]+H+;107.0697:[C7H10N-H]+;134.0889:[C9H13N-H]+;177.1119:[C11H17NO-2H]+;178.1134:[C11H17NO-H]+;301.2742:[C20H32N2]+H+;451.3623:[C29H46N3O-H]+;452.3658:[C29H46N3O]+ UHFFFAOYSA ZGALAVFQYJOLRQ 391.3151320233097 45.0327_64.5;57.0698_68.1;71.0853_44.5;85.1009_154.4;107.0697_172.6;134.0889_49.0;177.1119_408.7;178.1134_43.6;301.2742_80.8;451.3623_999.0;452.3658_245.2 11 27 1279 1279_CNP0275854 1.0 0.9991106331970536 InChI=1S/C30H49N3O/c1-20-14-23(27-10-6-12-32(4)29(27)16-20)18-25-8-5-9-26(31-25)19-24-15-21(2)17-30-28(24)11-7-13-33(30)22(3)34/h20-21,25-26,29-31H,5-19H2,1-4H3 405.0;696.0;1101.0;1508.0;1144.0;960.0;405.0;305.0;1201.0;696.0;696.0 2 45.0327:[C]([C])=O;57.0698:[C]([C])([C])[C];71.0853:[C]([C][C])[C][C];85.1009:[C]([C])([C][C][C])[C];107.0697:[C]1[C][C]N([C])[C]C1=[C];134.0889:[C]1([C])[C]C([C])=[C][C]([C]1)[N][C];177.1119:[C]1[C][C]N(C([C])=O)[C]2[C][C][C][C]=C12;178.1134:[C]1[C][C]N(C([C])=O)[C]2[C][C][C][C]=C12;301.2742:[C]1[C][C][C]([C][C][C])[N][C]1[C]C=2[C][C]([C])[C][C]3C2[C][C][C]N3[C];451.3623:[C]1[C][C][C]([C]C=2[C][C]([C])[C][C]3C2[C][C][C]N3C([C])=O)[N][C]1[C]C=4[C][C]([C])[C][C]5C4[C][C][C][N]5;452.3658:[C]1[C][C][C]([C]C=2[C][C]([C])[C][C]3C2[C][C][C]N3C([C])=O)[N][C]1[C]C=4[C][C]([C])[C][C]5C4[C][C][C][N]5 467.387563188 CNP0178655 C30H49N3O 45.0327:[C2H3O+H]+H+;57.0698:[C4H8]+H+;71.0853:[C5H9+H]+H+;85.1009:[C6H10+2H]+H+;107.0697:[C7H10N-H]+;134.0889:[C9H14N-2H]+;177.1119:[C11H15NO]+;178.1134:[C11H15NO]+H+;301.2742:[C20H33N2]+;451.3623:[C29H46N3O-H]+;452.3658:[C29H46N3O]+ UHFFFAOYSA GNBIIUGCLQZEQB 390.9671093353976 45.0327_64.5;57.0698_68.1;71.0853_44.5;85.1009_154.4;107.0697_172.6;134.0889_49.0;177.1119_408.7;178.1134_43.6;301.2742_80.8;451.3623_999.0;452.3658_245.2 11 27 1279 1279_CNP0178655 0.07107424710612571 0.9909206441800608 InChI=1S/C30H49N3O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(32-33-28(31)34)14-16-29(22,5)27(24)15-17-30(25,26)6/h8-9,18-21,24-27H,7,10-17H2,1-6H3,(H3,31,33,34) 696.0;696.0;348.0;796.0;612.0;859.0;959.0;859.0;1409.0;1309.0;796.0;1244.0;448.0;348.0 2 57.0698:[C]([C])([C])[C];71.0853:[C]([C])([C])[C][C];85.1009:[C]([C])[C][C]([C])[C];87.0442:[N]=C([N]N=[C])[O];99.1159:[C]([C])[C]([C])[C]([C])[C];107.0697:[C]1[C]C([C]=[C][C]1[C])=[N];133.0857:[C][C]C1=[C]C([C][C][C]1[C])=[N];134.0889:[C][C]C1=[C]C([C][C][C]1[C])=[N];177.1119:[C][C]C1=[C]C([C][C][C]1[C])=N[N][C][O];178.1134:[C][C]C1=[C]C([C][C][C]1[C])=N[N][C][O];195.1245:[C][C]C1=[C]C([C][C][C]1[C])=N[N]C(=[N])[O];284.1793:[C]1[C]C2=[C]C([C][C][C]2[C]3[C][C][C]([C])[C]([C])[C]13)=N[N]C(=[N])[O];451.3623:[C](=[C][C]([C])[C]1[C][C][C]2[C]3[C][C]C4=[C]C([C][C]C4([C])[C]3[C][C]C12[C])=N[N]C(=[N])[O])[C]([C])[C]([C])[C];452.3658:[C](=[C][C]([C])[C]1[C][C][C]2[C]3[C][C]C4=[C]C([C][C]C4([C])[C]3[C][C]C12[C])=N[N]C(=[N])[O])[C]([C])[C]([C])[C] 467.387563188 CNP0110961 C30H49N3O 57.0698:[C4H8]+H+;71.0853:[C5H10]+H+;85.1009:[C6H13]+;87.0442:[C2H3N3O+H]+H+;99.1159:[C7H14]+H+;107.0697:[C7H8N]+H+;133.0857:[C9H12N-H]+;134.0889:[C9H12N]+;177.1119:[C10H14N2O-H]+;178.1134:[C10H14N2O]+;195.1245:[C10H15N3O+H]+H+;284.1793:[C17H24N3O-2H]+;451.3623:[C29H46N3O-H]+;452.3658:[C29H46N3O]+ UHFFFAOYSA ZIESZGFVAHAKGT 387.7622427019436 57.0698_68.1;71.0853_44.5;85.1009_154.4;87.0442_46.3;99.1159_46.3;107.0697_172.6;133.0857_744.7;134.0889_49.0;177.1119_408.7;178.1134_43.6;195.1245_47.2;284.1793_72.7;451.3623_999.0;452.3658_245.2 14 27 1279 1279_CNP0110961 0.06176452074620959 0.3851719028877201 InChI=1S/C31H49NO2/c1-20(2)22-12-16-31(27(33)34-8)18-17-29(6)24(26(22)31)10-11-25-28(5,14-9-19-32)23(21(3)4)13-15-30(25,29)7/h20,22-26H,3,9-18H2,1-2,4-8H3 1191.0;696.0;696.0;696.0;1492.0;1492.0;1144.0;796.0;1144.0;348.0;796.0 2 45.0327:O([C])[C];57.0698:[C]([C])([C])[C];71.0853:[C]([C])([C])[C][C];85.1009:[C][C][C][C]([C])[C];87.0442:[C]([C])C(=O)O[C];99.1159:[C][C][C]([C]([C])[C])[C];107.0697:[C]([C]C#N)[C]([C])[C][C];133.0857:[C]([C]C#N)[C]([C])[C]([C])[C]=[C];134.0889:[C]([C]C#N)[C]([C])[C]C(=[C])[C];301.2742:[C]1[C][C]C([C])([C][C])C2([C])[C][C][C](C(=[C])[C])C([C])([C][C]C#N)[C]12;452.3658:[C]1[C][C]2[C]3[C]([C][C]C3([C][C]C2([C])C4([C])[C][C][C](C(=[C])[C])C([C])([C][C]C#N)[C]14)C(=O)O[C])[C][C] 467.3763298079999 CNP0345920 C31H49NO2 45.0327:[C2H3O+H]+H+;57.0698:[C4H8]+H+;71.0853:[C5H10]+H+;85.1009:[C6H12]+H+;87.0442:[C4H5O2+H]+H+;99.1159:[C7H13+H]+H+;107.0697:[C7H10N-H]+;133.0857:[C9H12N-H]+;134.0889:[C9H13N-H]+;301.2742:[C21H33N+H]+H+;452.3658:[C30H46NO2]+ UHFFFAOYSA SSMJLECJBRBDME 150.72359403017762 45.0327_64.5;57.0698_68.1;71.0853_44.5;85.1009_154.4;87.0442_46.3;99.1159_46.3;107.0697_172.6;133.0857_744.7;134.0889_49.0;301.2742_80.8;452.3658_245.2 11 27 1279 1279_CNP0345920 0.04493488119106027 1.0 InChI=1S/C29H40O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-28-26-27(2)31-29(28)30/h4-5,7-8,10-11,13-14,16-17,19-20,26H,2-3,6,9,12,15,18,21-25H2,1H3 796.0;796.0;696.0;1068.0;696.0;1268.0;1168.0;1056.0;448.0;1160.0;348.0;796.0;1160.0;1068.0;796.0;1256.0;348.0;1256.0;1256.0;1268.0;1168.0;348.0;348.0 2 93.0705:[C]([C])=[C][C][C]=[C][C];105.0688:[C](=[C])[C][C]=[C][C][C]=[C];107.0847:[C](=[C])[C][C]=[C][C][C]=[C];121.0634:[C]([C])[C]C(=[C][C]=[C])[C]=O;121.1017:[C]([C])=[C][C][C]=[C][C][C]=[C];123.0817:[C]([C])[C][C][C]C(=[C])[C]=O;131.087:[C](=[C])[C][C]=[C][C][C]=[C][C][C];145.1009:[C](=[C])[C][C]=[C][C][C]=[C][C][C]=[C];171.1171:[C](=[C])[C][C]=[C][C][C]=[C][C][C]=[C][C][C];175.112:[C](=[C])[C][C][C][C][C]C(=[C][C]=[C])[C]=O;199.1472:[C]([C])=[C][C][C]=[C][C][C]=[C][C][C]=[C][C][C]=[C];227.1445:[C](=[C])[C][C]=[C][C][C]=[C][C][C][C][C][C]C(=[C])[C]=O;231.1246:[C](=[C])[C][C]=[C][C][C][C][C][C]C1=[C]C(=[C])OC1=O;241.1586:[C]([C])=[C][C][C]=[C][C][C]=[C][C][C][C][C][C]C(=[C])[C]=O;307.2056:[C](=[C])[C][C]=[C][C][C]=[C][C][C]=[C][C][C]=[C][C][C][C][C][C]C(=[C])[C]=O;333.2171:[C](=[C])[C][C]=[C][C][C]=[C][C][C]=[C][C][C]=[C][C][C][C][C][C]C(=[C][C]=[C])[C]=O;334.2252:[C](=[C])[C][C]=[C][C][C]=[C][C][C]=[C][C][C]=[C][C][C][C][C][C]C(=[C][C]=[C])[C]=O;351.2322:[C](=[C])[C][C]=[C][C][C]=[C][C][C]=[C][C][C]=[C][C][C][C][C][C]C1=[C]C(=[C])OC1=O;352.2384:[C](=[C])[C][C]=[C][C][C]=[C][C][C]=[C][C][C]=[C][C][C][C][C][C]C1=[C]C(=[C])OC1=O;387.2717:[C]([C])=[C][C][C]=[C][C][C]=[C][C][C]=[C][C][C]=[C][C][C]=[C][C][C][C][C][C]C(=[C][C]=[C])[C]=O;388.2764:[C]([C])=[C][C][C]=[C][C][C]=[C][C][C]=[C][C][C]=[C][C][C]=[C][C][C][C][C][C]C(=[C][C]=[C])[C]=O;404.2781:[C]([C])=[C][C][C]=[C][C][C]=[C][C][C]=[C][C][C]=[C][C][C]=[C][C][C][C][C][C]C1=[C]C(=[C])OC1=O;405.2834:[C]([C])=[C][C][C]=[C][C][C]=[C][C][C]=[C][C][C]=[C][C][C]=[C][C][C][C][C][C]C1=[C]C(=[C])OC1=O 420.30283052 CNP0169582 C29H40O2 93.0705:[C7H10-H]+;105.0688:[C8H10-H]+;107.0847:[C8H10]+H+;121.0634:[C8H9O]+;121.1017:[C9H12]+H+;123.0817:[C8H11O]+;131.087:[C10H13-2H]+;145.1009:[C11H14-H]+;171.1171:[C13H17-2H]+;175.112:[C12H15O]+;199.1472:[C15H20-H]+;227.1445:[C16H21O-2H]+;231.1246:[C15H19O2]+;241.1586:[C17H23O-2H]+;307.2056:[C22H29O-2H]+;333.2171:[C24H31O-2H]+;334.2252:[C24H31O-H]+;351.2322:[C24H31O2]+;352.2384:[C24H31O2]+H+;387.2717:[C28H37O-2H]+;388.2764:[C28H37O-H]+;404.2781:[C28H37O2-H]+;405.2834:[C28H37O2]+ UHFFFAOYSA PMKFHUDSBGNHST 480.4792049872212 93.0705_45.0;105.0688_51.9;107.0847_68.9;121.0634_46.0;121.1017_56.9;123.0817_53.9;131.087_41.0;145.1009_41.0;171.1171_72.9;175.112_44.0;199.1472_58.9;227.1445_90.9;231.1246_59.9;241.1586_55.9;307.2056_56.9;333.2171_65.9;334.2252_42.0;351.2322_159.8;352.2384_50.9;387.2717_349.7;388.2764_41.0;404.2781_439.6;405.2834_47.0 23 40 646 646_CNP0169582 1.0 0.9244135123243432 InChI=1S/C29H40O2/c1-25(2)17-19-18(16-24(25)31)10-14-28(6)20(19)8-9-22-27(5)13-12-23(30)26(3,4)21(27)11-15-29(22,28)7/h8-9,16,21-22H,10-15,17H2,1-7H3 1492.0;1492.0;1392.0;960.0;1539.0;1044.0;1856.0;1856.0;1656.0;1492.0;1392.0;1144.0;1492.0;1539.0;1439.0;1856.0;1392.0;1144.0;1044.0;1244.0;1144.0;1144.0;1244.0;1291.0;1191.0;448.0;348.0 2 93.0705:[C](=[C])[C][C]([C])[C][C];105.0688:[C]=[C][C]=[C][C][C]([C])[C];107.0847:[C]=[C][C]=[C][C][C]([C])[C];121.0634:[C]1=[C]C(C([C])([C])[C][C]1)=O;121.1017:[C]1[C][C]C([C])([C])[C][C]1[C];123.0817:[C]1[C]C([C]([C])[C][C]1[C])=O;131.087:[C]1=[C][C]C([C])([C][C])[C]([C])[C]1;145.1009:[C]1=[C][C]C([C])([C])C([C])([C][C])[C]1;157.101:[C]1=[C]C2=[C][C][C][C]C2([C])[C]([C])[C]1;169.0988:[C]1=[C]C2=[C]C([C][C]C2([C])[C]([C])[C]1)=[C];171.1171:[C]1=[C]C2=[C]C([C][C]C2([C])[C]([C])[C]1)=[C];175.112:[C]1[C]C2=[C]C([C]([C])[C]C2=[C][C]1[C])=O;183.1159:[C]1=[C]C2=C([C])C([C][C]C2([C])[C]([C])[C]1)=[C];197.1317:[C]=[C]C1=C2[C]C([C])([C])[C][C]=C2[C][C][C]1[C];199.1472:[C]=[C]C1=C2[C]C([C])([C])[C][C]=C2[C][C][C]1[C];223.1484:[C]1=[C]C2=[C][C][C][C]C2([C])C3([C])[C][C][C][C]([C])[C]13;227.1445:[C](=[C]C1=C2[C]C([C])([C])C([C]=C2[C][C][C]1[C])=O)[C];241.1586:[C]1=[C]C2=C3[C][C]([C])C([C]=C3[C][C]C2([C])[C]([C])[C]1)=O;307.2056:[C]1=[C]C2=C3[C][C]([C])C([C]=C3[C][C]C2([C])C4([C])[C][C][C][C]([C])[C]14)=O;333.2171:[C]1=[C]C2=C3[C][C]([C])C([C]=C3[C][C]C2([C])C4([C])[C][C][C]C([C])([C][C])[C]14)=O;334.2252:[C]1=[C]C2=C3[C][C]([C])C([C]=C3[C][C]C2([C])C4([C])[C][C][C]C([C])([C][C])[C]14)=O;351.2322:[C]1=[C]C2=[C]C([C][C]C2([C])C3([C])[C][C][C]4[C]([C])C([C][C]C4([C])[C]13)=O)=[C][C]=O;352.2384:[C]1=[C]C2=[C]C([C][C]C2([C])C3([C])[C][C][C]4[C]([C])C([C][C]C4([C])[C]13)=O)=[C][C]=O;387.2717:[C]1=[C]C2=C3[C][C]([C])C([C]=C3[C][C]C2([C])C4([C])[C][C][C]5C([C])([C])[C][C][C]C5([C])[C]14)=O;388.2764:[C]1=[C]C2=C3[C][C]([C])C([C]=C3[C][C]C2([C])C4([C])[C][C][C]5C([C])([C])[C][C][C]C5([C])[C]14)=O;404.2781:[C]1=[C]C2=C3[C][C]([C])C([C]=C3[C][C]C2([C])C4([C])[C][C][C]5C([C])([C])C([C][C]C5([C])[C]14)=O)=O;405.2834:[C]1=[C]C2=C3[C][C]([C])C([C]=C3[C][C]C2([C])C4([C])[C][C][C]5C([C])([C])C([C][C]C5([C])[C]14)=O)=O 420.30283052 CNP0326856 C29H40O2 93.0705:[C7H10-H]+;105.0688:[C8H10-H]+;107.0847:[C8H10]+H+;121.0634:[C8H9O]+;121.1017:[C9H14-H]+;123.0817:[C8H11O]+;131.087:[C10H13-2H]+;145.1009:[C11H15-2H]+;157.101:[C12H13]+;169.0988:[C13H14-H]+;171.1171:[C13H14]+H+;175.112:[C12H13O+H]+H+;183.1159:[C14H16-H]+;197.1317:[C15H18-H]+;199.1472:[C15H18]+H+;223.1484:[C17H21-2H]+;227.1445:[C16H19O]+;241.1586:[C17H19O+H]+H+;307.2056:[C22H27O]+;333.2171:[C24H31O-2H]+;334.2252:[C24H31O-H]+;351.2322:[C24H29O2+H]+H+;352.2384:[C24H29O2+2H]+H+;387.2717:[C28H37O-2H]+;388.2764:[C28H37O-H]+;404.2781:[C28H37O2-H]+;405.2834:[C28H37O2]+ UHFFFAOYSA OZXHGDBEMSKSQT 444.1614694810453 93.0705_45.0;105.0688_51.9;107.0847_68.9;121.0634_46.0;121.1017_56.9;123.0817_53.9;131.087_41.0;145.1009_41.0;157.101_91.9;169.0988_48.0;171.1171_72.9;175.112_44.0;183.1159_86.9;197.1317_61.9;199.1472_58.9;223.1484_50.9;227.1445_90.9;241.1586_55.9;307.2056_56.9;333.2171_65.9;334.2252_42.0;351.2322_159.8;352.2384_50.9;387.2717_349.7;388.2764_41.0;404.2781_439.6;405.2834_47.0 27 40 646 646_CNP0326856 0.9641653471999786 1.0 InChI=1S/C24H35NO3/c1-16(2)25-23(26)28-15-24-14-27-21(12-11-20-9-7-6-8-10-20)22(19(24)5)17(3)13-18(24)4/h6-10,13,16,18-19,21-22H,11-12,14-15H2,1-5H3,(H,25,26) 1144.0;448.0;1772.0;1920.0;808.0;348.0;448.0;1920.0;1656.0;708.0;1932.0;1920.0;1668.0;808.0;1768.0;1656.0;1768.0;1668.0;1768.0;1668.0;2032.0;1756.0;1656.0;1101.0;1001.0;1001.0;1201.0;1244.0;1492.0;1013.0;1013.0;1044.0;1044.0;1044.0;708.0;1056.0;808.0;348.0;448.0;1224.0;1224.0;1168.0;808.0;708.0;360.0;448.0;348.0 2 55.0545:[C]=[C][C][C];93.0697:[c]1[c][c][c]c([c]1)[C];95.0854:[c]([c])c([c][c])[C][C];97.0653:[C]([C][c][c])[C]O[C];100.0762:[C]([C])([C])N=[C]O[C];105.0694:[c]1[c][c][c]c([c]1)[C][C];107.0849:[c]1[c][c][c]c([c]1)[C][C];109.0632:[c]([c])[c][C][C][C]O[C];109.1011:C([C])(=[C][C][C])[C][C][C];119.0848:[c]1[c][c][c]c([c]1)[C][C][C];121.0638:[c]([c])c([c][c])[C][C][C][O];123.0806:[c]([c])c([c])[C][C][C]O[C];131.0853:[c]([c])[c]c([c][c])[C][C][C][C];133.0648:[c]1[c][c][c]c([c]1)[C][C][C][O];144.0905:[C]([C])([C])N=C([O])O[C][C][C];157.1006:[C]([C])([C])N=C([O])O[C][C][C][C];169.1009:[C]([C])([C])N=C([O])O[C][C]([C])[C][C];171.1155:[c]([c])[c]c([c][c])[C][C][C][C]C([C])=[C];173.1311:[c]([c])[c]c([c][c])[C][C][C][C]C([C])=[C];175.1114:[c]([c])[c]c([c][c])[C][C][C]([C][C][C])[O];182.1066:[C]([C])([C])N=C([O])O[C][C]([C])[C]([C])[C];183.1159:[C]([C])([C])N=C([O])O[C][C]([C][C])[C][C];185.1305:[C]([C])([C])N=C([O])O[C][C]([C][C])[C][C];193.1025:C1([C])=[C][C]([C])[C]([C]OC(=[N])[O])[C]([C])[C]1;194.1061:C1([C])=[C][C]([C])[C]([C]OC(=[N])[O])[C]([C])[C]1;195.1158:C1([C])=[C][C]([C])[C]([C]OC(=[N])[O])[C]([C])[C]1;197.1336:C1([C])=[C][C]([C])[C]([C]OC(=[N])[O])[C]([C])[C]1;199.1123:[c]1[c][c][c]c([c]1)[C][C][C]2[C][C]([C])[C][C]O2;199.1479:[C]([C])([C])N=C([O])O[C][C]([C][C])[C]([C])[C];208.1232:C1([C])=[C][C]([C])C([C])([C]OC(=[N])[O])[C]([C])[C]1;209.1315:C1([C])=[C][C]([C])C([C])([C]OC(=[N])[O])[C]([C])[C]1;222.1424:[C]([C])N=C([O])O[C][C]1[C]([C])[C]=C([C])[C][C]1[C];223.1487:[C]([C])N=C([O])O[C][C]1[C]([C])[C]=C([C])[C][C]1[C];227.1434:[C]([C])([C])N=C([O])O[C][C]1[C]O[C]([C])[C][C]1[C];251.1804:[C]([C])([C])N=C([O])O[C]C1([C])[C]([C])[C]=C([C])[C][C]1[C];272.1689:[c]1[c][c][c]c([c]1)[C][C][C]2[C](C([C])=[C])[C]([C])[C]([C]O2)[C][O];275.1795:[C]([C])([C])N=[C]O[C]C12[C]O[C]([C])[C](C([C])=[C][C]1[C])[C]2[C];281.1881:[C]([C])([C])N=C([O])O[C]C12[C]O[C][C](C([C])=[C][C]1[C])[C]2[C];293.1892:[C]([C])([C])N=C([O])O[C]C12[C]O[C]([C])[C](C([C])=[C][C]1[C])[C]2[C];333.2214:[C]([C][c][c])[C]1[C]2C([C])=[C][C]([C])C([C]O1)([C]OC(=N[C]([C])[C])[O])[C]2[C];334.2264:[C]([C][c][c])[C]1[C]2C([C])=[C][C]([C])C([C]O1)([C]OC(=N[C]([C])[C])[O])[C]2[C];335.2378:[c]1[c][c][c]c([c]1)[C][C][C][C]2C([C])=[C][C]([C])[C]([C]O[C]=N[C]([C])[C])[C]2[C];351.2325:[c]1[c][c][c]c([c]1)[C][C][C]2[C]3C([C])=[C][C]([C])C([C]O2)([C]O[C]=N[C][C])[C]3[C];352.2318:[c]1[c][c][c]c([c]1)[C][C][C]2[C]3C([C])=[C][C]([C])C([C]O2)([C]O[C]=N[C][C])[C]3[C];368.2555:[c]1[c][c][c]c([c]1)[C][C][C]2[C]3C([C])=[C][C]([C])C([C]O2)([C]O[C]=N[C]([C])[C])[C]3[C];369.2408:[c]1[c][c][c]c([c]1)[C][C][C]2[C]3C([C])=[C][C]([C])C([C]O2)([C]OC(=N[C][C])[O])[C]3[C];370.2466:[c]1[c][c][c]c([c]1)[C][C][C]2[C]3C([C])=[C][C]([C])C([C]O2)([C]OC(=N[C][C])[O])[C]3[C] 385.26169398 CNP0210178 C24H35NO3 55.0545:[C4H5+H]+H+;93.0697:[C7H7+H]+H+;95.0854:[C7H8+2H]+H+;97.0653:[C6H8O]+H+;100.0762:[C5H8NO+H]+H+;105.0694:[C8H9]+;107.0849:[C8H9+H]+H+;109.0632:[C7H9O]+;109.1011:[C8H13]+;119.0848:[C9H10]+H+;121.0638:[C8H9O]+;123.0806:[C8H10O]+H+;131.0853:[C10H11]+;133.0648:[C9H10O-H]+;144.0905:[C7H12NO2+H]+H+;157.1006:[C8H14NO2]+H+;169.1009:[C9H16NO2-H]+;171.1155:[C13H15]+;173.1311:[C13H15+H]+H+;175.1114:[C12H15O]+;182.1066:[C10H17NO2-H]+;183.1159:[C10H18NO2-H]+;185.1305:[C10H18NO2]+H+;193.1025:[C11H16NO2-H]+;194.1061:[C11H16NO2]+;195.1158:[C11H16NO2]+H+;197.1336:[C11H16NO2+2H]+H+;199.1123:[C14H17O-2H]+;199.1479:[C11H19NO2+H]+H+;208.1232:[C12H18NO2]+;209.1315:[C12H18NO2]+H+;222.1424:[C13H20NO2]+;223.1487:[C13H20NO2]+H+;227.1434:[C12H20NO3]+H+;251.1804:[C15H25NO2]+;272.1689:[C18H23O2]+H+;275.1795:[C17H26NO2-H]+;281.1881:[C16H26NO3]+H+;293.1892:[C17H28NO3-H]+;333.2214:[C20H31NO3]+;334.2264:[C20H31NO3]+H+;335.2378:[C23H30NO-H]+;351.2325:[C23H30NO2-H]+;352.2318:[C23H30NO2]+;368.2555:[C24H33NO2]+H+;369.2408:[C23H32NO3-H]+;370.2466:[C23H32NO3]+ UHFFFAOYSA FCPKYEAPHJRRQX 1368.0381085883746 55.0545_125.5;93.0697_253.6;95.0854_123.0;97.0653_184.4;100.0762_197.2;105.0694_333.0;107.0849_105.0;109.0632_123.0;109.1011_128.1;119.0848_189.6;121.0638_105.0;123.0806_135.8;131.0853_176.7;133.0648_140.9;144.0905_184.4;157.1006_537.9;169.1009_220.3;171.1155_153.7;173.1311_105.0;175.1114_151.1;182.1066_133.2;183.1159_409.8;185.1305_140.9;193.1025_130.6;194.1061_151.1;195.1158_143.4;197.1336_158.8;199.1123_130.6;199.1479_281.8;208.1232_151.1;209.1315_166.5;222.1424_112.7;223.1487_197.2;227.1434_333.0;251.1804_125.5;272.1689_125.5;275.1795_251.0;281.1881_125.5;293.1892_281.8;333.2214_563.5;334.2264_120.4;335.2378_115.3;351.2325_947.8;352.2318_307.4;368.2555_281.8;369.2408_999.0;370.2466_281.8 47 50 649 649_CNP0210178 1.0 0.9739486322002536 InChI=1S/C22H32N4O2/c1-15(2)25-13-11-19-21(25)22(28)23-14-17(24(19)3)8-9-20(27)26-12-10-16-6-4-5-7-18(16)26/h4-7,15,17,19,21H,8-14H2,1-3H3,(H,23,28)/p+1 958.0;1877.0;958.0;1001.0;610.0;1572.0;1201.0;1158.0;1091.0;958.0;1596.0;1396.0;1496.0;348.0;1877.0;1058.0;958.0;958.0;1158.0;1877.0;1158.0;1058.0;958.0;1496.0;1158.0;1115.0;1015.0;2077.0;1861.0;1449.0;1323.0;1921.0;1213.0;610.0;1058.0;1224.0;1224.0;1324.0;765.0;665.0;360.0;405.0;305.0 2 55.0545:[C][C][C][C];93.0697:[c]([c][c][c][C][C])[c];97.0653:[C]1[C][C]([C][N]1)[N][C];100.0762:[C][C][C][C][N+]=[C][O];105.0694:[c]1[c][c]c([C][C])[c][c]1;109.0632:[C]1[C][c][c]N1C([C])=O;121.0638:[c]1[c][c][c]c([c]1)[N][C]=O;123.0806:[C]1[C][C]([C]N1[C]([C])[C])[N];144.0905:[c]1[c][c]c2[C][C]N(c2[c]1)[C][C];157.1006:[C]([C][C]([C][N+]=[C][O])[N][C])[C]=O;169.1009:[c]1[c][c]c2[C][C]N(c2[c]1)[C][C][C][C];171.1155:[c]1[c][c]c2[C][C]N(c2[c]1)[C][C][C][C];173.1311:[c]1[c][c]c2[C][C]N(c2[c]1)[C][C][C][C];175.1114:[c]1[c][c]c2[C][C]N(c2[c]1)C([C][C])=O;177.1119:[C]([C][C][N][C])C(N1[C][C][c]c1[c])=O;181.1022:[C]([C][C]1[C][N+]=C([C][C]N1[C])[O])[C]=O;182.1066:[C]([C][C]1[C][N+]=C([C][C]N1[C])[O])[C]=O;183.1159:[C]([C][C]1[C][N+]=C([C][C]N1[C])[O])[C]=O;185.1305:[C]([C][C]1[C][N+]=C([C][C]N1[C])[O])[C]=O;193.1025:[C]([C][C][C][N+]=[C][O])C(N1[C][C][c][c]1)=O;194.1061:[C]([C][C]1[C][N+]=C([C][C]([C])N1[C])[O])[C]=O;195.1158:[C]([C][C]1[C][N+]=C([C][C]([C])N1[C])[O])[C]=O;197.1336:[C]([C][C]1[C][N+]=C([C][C]([C])N1[C])[O])[C]=O;199.1123:[c]1[c][c]c2[C][C]N(c2[c]1)[C][C][C][C][N][C];199.1479:[C]([C][C]1[C][N+]=C([C][C]([C])N1[C])[O])[C]=O;208.1232:[C]([C][C]1[C][N+]=C([C][C]([C][C])N1[C])[O])[C]=O;209.1315:[C]([C][C]1[C][N+]=C([C][C]([C][C])N1[C])[O])[C]=O;222.1424:[c]([c])c1[c][C][C]N1C([C][C][C][C][N+]=[C][O])=O;227.1434:[c]1[c][c]c2[C][C]N(c2[c]1)[C][C][C][C]([C][N+])[N][C];233.1295:[c]1[c][c][c]c([c]1)N([C])C([C][C][C][C][N+]=[C][O])=O;251.1804:[C]([C][C]([C])N([C])[C]1[C][C]N([C]([C])[C])[C]1[C][O])[C]=O;272.1689:[c]([c])c1[C][C]N(c1[c][c])C([C][C][C]([C][N+])N([C])[C][C])=O;275.1795:[C]([C][C]1[C][N+]=[C][C]2[C]([C][C]N2[C]([C])[C])N1[C])C([N][C])=O;281.1881:[C]([C][C]1[C][N+]=C([C]2[C]([C][C]N2[C]([C])[C])N1[C])[O])C([N])=O;293.1892:[C]([C][C]1[C][N+]=C([C]2[C]([C][C]N2[C]([C])[C])[N]1)[O])C([N][C][C])=O;333.2214:[C]([C][C]1[C][N+]=C([C]2[C]([C][C]N2[C]([C])[C])N1[C])[O])C(N3[C][C][c][c]3)=O;334.2264:[C]([C][C]1[C][N+]=C([C]2[C]([C][C]N2[C]([C])[C])N1[C])[O])C(N3[C][C][c][c]3)=O;335.2378:[C]([C][C]1[C][N+]=C([C]2[C]([C][C]N2[C]([C])[C])N1[C])[O])C(N3[C][C][c][c]3)=O;351.2325:[c]1[c][c]c2[C][C]N(c2[c]1)C([C][C][C]3[C][N+]=[C][C]4[C]([C][C]N4[C]([C])[C])[N]3)=O;352.2318:[c]1[c][c]c2[C][C]N(c2[c]1)C([C][C][C]3[C][N+]=[C][C]4[C]([C][C]N4[C]([C])[C])[N]3)=O;368.2555:[c]1[c][c]c2[C][C]N(c2[c]1)C([C][C][C]3[C][N+]=[C][C]4[C]([C][C]N4[C]([C])[C])N3[C])=O;369.2408:[c]1[c][c]c2[C][C]N(c2[c]1)C([C][C][C]3[C][N+]=C([C]4[C]([C][C]N4[C]([C])[C])[N]3)[O])=O;370.2466:[c]1[c][c]c2[C][C]N(c2[c]1)C([C][C][C]3[C][N+]=C([C]4[C]([C][C]N4[C]([C])[C])[N]3)[O])=O 385.25980271609006 CNP0153392 C22H33N4O2+ 55.0545:[C4H7]+;93.0697:[C7H8]+H+;97.0653:[C5H9N2]+;100.0762:[C5H9NO]+H+;105.0694:[C8H8]+H+;109.0632:[C6H6NO]+H+;121.0638:[C7H4NO+2H]+H+;123.0806:[C7H13N2-2H]+;144.0905:[C10H10N]+;157.1006:[C7H12N2O2]+H+;169.1009:[C12H13N-2H]+;171.1155:[C12H13N]+;173.1311:[C12H13N+H]+H+;175.1114:[C11H12NO]+H+;177.1119:[C10H13N2O]+;181.1022:[C9H14N2O2-H]+;182.1066:[C9H14N2O2]+;183.1159:[C9H14N2O2]+H+;185.1305:[C9H14N2O2+2H]+H+;193.1025:[C10H13N2O2]+;194.1061:[C10H16N2O2-2H]+;195.1158:[C10H16N2O2-H]+;197.1336:[C10H16N2O2]+H+;199.1123:[C13H16N2-H]+;199.1479:[C10H16N2O2+2H]+H+;208.1232:[C11H18N2O2-2H]+;209.1315:[C11H18N2O2-H]+;222.1424:[C12H15N2O2+2H]+H+;227.1434:[C14H19N3-2H]+;233.1295:[C13H15N2O2+H]+H+;251.1804:[C14H24N2O2-H]+;272.1689:[C16H22N3O]+;275.1795:[C15H25N4O-2H]+;281.1881:[C14H25N4O2]+;293.1892:[C15H26N4O2-H]+;333.2214:[C18H29N4O2]+;334.2264:[C18H29N4O2]+H+;335.2378:[C18H29N4O2+H]+H+;351.2325:[C21H28N4O-H]+;352.2318:[C21H28N4O]+;368.2555:[C22H31N4O]+H+;369.2408:[C21H30N4O2-H]+;370.2466:[C21H30N4O2]+ UHFFFAOYSA AZZPNXFOIDZDOQ 1332.3988446574697 55.0545_125.5;93.0697_253.6;97.0653_184.4;100.0762_197.2;105.0694_333.0;109.0632_123.0;121.0638_105.0;123.0806_135.8;144.0905_184.4;157.1006_537.9;169.1009_220.3;171.1155_153.7;173.1311_105.0;175.1114_151.1;177.1119_128.1;181.1022_133.2;182.1066_133.2;183.1159_409.8;185.1305_140.9;193.1025_130.6;194.1061_151.1;195.1158_143.4;197.1336_158.8;199.1123_130.6;199.1479_281.8;208.1232_151.1;209.1315_166.5;222.1424_112.7;227.1434_333.0;233.1295_130.6;251.1804_125.5;272.1689_125.5;275.1795_251.0;281.1881_125.5;293.1892_281.8;333.2214_563.5;334.2264_120.4;335.2378_115.3;351.2325_947.8;352.2318_307.4;368.2555_281.8;369.2408_999.0;370.2466_281.8 43 50 649 649_CNP0153392 0.9832239162934793 0.9394117267599876 InChI=1S/C24H35NO3/c1-8-18(4)24(27)19(5)14-17(3)11-9-10-16(2)12-13-21-20(6)22(26)15-23(25-21)28-7/h8-9,11-12,14-15,19,24,27H,10,13H2,1-7H3,(H,25,26) 348.0;796.0;696.0;796.0;1160.0;796.0;908.0;696.0;796.0;708.0;796.0;1773.0;1773.0;1773.0;1773.0;908.0;708.0;908.0;1672.0;1772.0;1773.0;348.0;448.0;1672.0;1773.0;448.0;2036.0;1772.0;972.0;348.0;348.0;1572.0;708.0;920.0;820.0;720.0;808.0;460.0;360.0;448.0;348.0 2 55.0545:[C]([C])=[C][C];93.0697:[C](=[C])C([C])=[C][C][C];95.0854:[C](=[C])C([C])=[C][C][C];97.0653:C([C])(=[C])[C]([C][C])[O];105.0694:[C]([C]=[C][C][C])C([C])=[C];107.0849:[C][C]=[C]C([C])=[C][C][C];109.0632:c1([C])[c]n[c][c]c1[O];109.1011:[C][C]=[C]C([C])=[C][C][C];119.0848:[C]([C]=[C]C([C])=[C])C([C])=[C];121.0638:c1([C])c([C])n[c][c]c1[O];123.0806:[C](=[C])C([C])=[C][C]([C])[C][O];131.0853:[C]([C]=[C])C([C])=[C][C][c][c][C];133.0648:[C]([C]=[C][C])[c]c([C])c([c])[O];144.0905:[C]([C]=[C]C([C])=[C])C([C])=[C][C][c];171.1155:[C]([C]=[C]C([C])=[C])C([C])=[C][C][c][c][C];173.1311:[C]([C])=C([C])[C][C]([C])[C]=C([C])[C]=[C][C];175.1114:[C]([C]=C([C])[C])c1c([C])c([c][c]n1)[O];177.1119:[C]([C]=C([C])[C])c1c([C])c([c][c]n1)[O];181.1022:[C]([C]=C([C])[C])[c]nc([c][c][O])O[C];182.1066:[C]([C]=C([C])[C])[c]nc([c][c][O])O[C];185.1305:[C]([C]=[C]C([C])=[C])C([C])=[C][C]c([c][C])[n];193.1025:[C]([C]=[C][C])c1c([C])c([c]c(n1)O[C])[O];194.1061:[C]([C]=[C][C])c1c([C])c([c]c(n1)O[C])[O];195.1158:[C]([C]=C([C])[C])c(c([C])[c][O])n[c]O[C];199.1479:[C]([C]=[C]C([C])=[C][C][C])C([C])=[C][C][c][c][C];208.1232:[C]([C]=C([C])[C])c1c([C])c([c]c(n1)O[C])[O];209.1315:[C]([C])C([C])=[C][C]c(c([C])[c][O])n[c]O[C];222.1424:[C]([C]=[C])C([C])=[C][C]c(c([C])[c][O])n[c]O[C];227.1434:[C]([C]=[C][C][C])C([C])=[C][C]c1c([C])c([c][c]n1)[O];233.1295:[C]([C]=[C])C([C])=[C][C]c1c([C])c([c]c(n1)O[C])[O];272.1689:[C]([C]=[C]C([C])=[C])C([C])=[C][C]c1c([C])c([c]c(n1)O[C])[O];275.1795:[C]([C]=[C]C([C])=[C][C]([C])[C][O])C([C])=[C][C][c]nc([c])O[C];281.1881:[C]([C]=[C]C([C])=[C][C][C])C([C])=[C][C]c1c([C])[c][c]c(n1)O[C];333.2214:[C]([C])=C([C])[C]([C]([C])[C]=C([C])[C]=[C][C]C([C])=[C][C]c1c([C])[c][c][c]n1)[O];334.2264:[C]([C])=C([C])[C]([C]([C])[C]=C([C])[C]=[C][C]C([C])=[C][C]c1c([C])[c][c][c]n1)[O];335.2378:[C]([C])=C([C])[C]([C]([C])[C]=C([C])[C]=[C][C]C([C])=[C][C]c1c([C])[c][c][c]n1)[O];351.2325:[C]([C]=[C]C([C])=[C][C]([C])[C](C([C])=[C])[O])C([C])=[C][C]c1c([C])[c][c]c(n1)O[C];352.2318:[C]([C])=C([C])[C]([C]([C])[C]=C([C])[C]=[C][C]C([C])=[C][C]c1c([C])c([c][c]n1)[O])[O];368.2555:[C]([C])=C([C])[C]([C]([C])[C]=C([C])[C]=[C][C]C([C])=[C][C]c1c([C])[c][c]c(n1)O[C])[O];369.2408:[C]([C]=[C]C([C])=[C][C]([C])[C](C([C])=[C])[O])C([C])=[C][C]c1c([C])c([c]c(n1)O[C])[O];370.2466:[C]([C]=[C]C([C])=[C][C]([C])[C](C([C])=[C])[O])C([C])=[C][C]c1c([C])c([c]c(n1)O[C])[O] 385.26169398 CNP0316240 C24H35NO3 55.0545:[C4H7]+;93.0697:[C7H10-H]+;95.0854:[C7H10]+H+;97.0653:[C6H10O-H]+;105.0694:[C8H11-2H]+;107.0849:[C8H12-H]+;109.0632:[C6H4NO+2H]+H+;109.1011:[C8H12]+H+;119.0848:[C9H12-H]+;121.0638:[C7H6NO]+H+;123.0806:[C8H12O-H]+;131.0853:[C10H13-2H]+;133.0648:[C9H11O-2H]+;144.0905:[C11H14-2H]+;171.1155:[C13H17-2H]+;173.1311:[C13H19-2H]+;175.1114:[C11H12NO]+H+;177.1119:[C11H12NO+2H]+H+;181.1022:[C10H13NO2+H]+H+;182.1066:[C10H13NO2+2H]+H+;185.1305:[C13H17N-2H]+;193.1025:[C11H14NO2]+H+;194.1061:[C11H14NO2+H]+H+;195.1158:[C11H15NO2+H]+H+;199.1479:[C15H21-2H]+;208.1232:[C12H16NO2+H]+H+;209.1315:[C12H16NO2+2H]+H+;222.1424:[C13H17NO2+2H]+H+;227.1434:[C15H17NO]+;233.1295:[C14H18NO2]+H+;272.1689:[C17H22NO2]+;275.1795:[C17H24NO2]+H+;281.1881:[C19H23NO]+;333.2214:[C23H29NO-2H]+;334.2264:[C23H29NO-H]+;335.2378:[C23H29NO]+;351.2325:[C23H30NO2-H]+;352.2318:[C23H31NO2-H]+;368.2555:[C24H33NO2]+H+;369.2408:[C23H32NO3-H]+;370.2466:[C23H32NO3]+ UHFFFAOYSA RESCEXRHBPSAAM 1285.1510418624723 55.0545_125.5;93.0697_253.6;95.0854_123.0;97.0653_184.4;105.0694_333.0;107.0849_105.0;109.0632_123.0;109.1011_128.1;119.0848_189.6;121.0638_105.0;123.0806_135.8;131.0853_176.7;133.0648_140.9;144.0905_184.4;171.1155_153.7;173.1311_105.0;175.1114_151.1;177.1119_128.1;181.1022_133.2;182.1066_133.2;185.1305_140.9;193.1025_130.6;194.1061_151.1;195.1158_143.4;199.1479_281.8;208.1232_151.1;209.1315_166.5;222.1424_112.7;227.1434_333.0;233.1295_130.6;272.1689_125.5;275.1795_251.0;281.1881_125.5;333.2214_563.5;334.2264_120.4;335.2378_115.3;351.2325_947.8;352.2318_307.4;368.2555_281.8;369.2408_999.0;370.2466_281.8 41 50 649 649_CNP0316240 0.9594852242739873 0.9316769660883868 InChI=1S/C24H35NO3/c1-14(2)11-20-22-17(5)16(4)13-18-12-15(3)7-6-8-19(26)9-10-21(27)24(18,22)23(28)25-20/h12-14,17-18,20,22H,6-11H2,1-5H3,(H,25,28) 696.0;1392.0;1392.0;796.0;1144.0;1592.0;1392.0;796.0;1439.0;1592.0;1244.0;796.0;1492.0;1492.0;1144.0;1044.0;1392.0;1392.0;1492.0;1244.0;1392.0;1392.0;1592.0;1256.0;1392.0;1392.0;1656.0;1656.0;1256.0;1044.0;1592.0;696.0;696.0;1256.0;1492.0;796.0;1592.0;1856.0;808.0;708.0;360.0;448.0;348.0 2 55.0545:C([C])([C])=[C];93.0697:[C]([C])=[C][C][C]=[C][C];95.0854:C([C])(=[C][C])[C]([C])[C];97.0653:[C][C][C]C([C][C])=O;100.0762:[C]([C])[C][C]N=[C][O];105.0694:C([C])([C])=[C][C][C]=[C][C];107.0849:C([C])([C])=[C][C][C]=[C][C];109.0632:[C]([C][C][C]=O)C([C])=[C];109.1011:[C]([C][C][C][C])C([C])=[C];119.0848:[C]([C])=[C][C][C]=C([C])[C][C];121.0638:[C]([C][C]C([C][C])=O)[C]=[C];123.0806:[C]([C][C]C([C])=O)C([C])=[C];133.0648:C1([C])=[C][C][C]([C]=O)[C][C]1[C];169.1009:[C]([C])([C])[C][C]N=C([C]C([C])=O)[O];175.1114:C1([C])=[C][C][C]2[C]([C]1[C])[C]([C])N=C2[O];177.1119:C1([C])=[C][C][C]2[C]([C]1[C])[C]([C])N=C2[O];181.1022:[C]([C])([C])[C][C]1[C][C](C([C])=O)C(=N1)[O];182.1066:[C]([C])C([C]C(=N[C][C][C]([C])[C])[O])=O;183.1159:[C]([C])C([C]C(=N[C][C][C]([C])[C])[O])=O;193.1025:C1([C])=[C][C]C2([C]=O)[C]([C]1[C])[C]N=C2[O];194.1061:[C]([C])C([C]1[C][C]([C][C]([C])[C])N=C1[O])=O;195.1158:[C]([C])C([C]1[C][C]([C][C]([C])[C])N=C1[O])=O;197.1336:[C]([C])C([C]1[C][C]([C][C]([C])[C])N=C1[O])=O;199.1479:[C]([C])([C])[C][C]1[C]2[C]([C])C([C])=[C][C][C]2[C]=N1;208.1232:[C]([C])([C])[C][C]1[C]([C][C])[C](C([C])=O)C(=N1)[O];209.1315:[C]([C])([C])[C][C]1[C]([C][C])[C](C([C])=O)C(=N1)[O];222.1424:[C]([C])C([C]1[C]([C][C])[C]([C][C]([C])[C])N=C1[O])=O;223.1487:[C]([C])C([C]1[C]([C][C])[C]([C][C]([C])[C])N=C1[O])=O;227.1434:[C]([C])([C])[C][C]1[C]2[C]([C])C([C])=[C][C]C2([C]=O)[C]=N1;233.1295:[C]([C])[C][C]1[C]2[C]([C])C([C])=[C][C]C2([C]=O)C(=N1)[O];251.1804:[C]([C])([C])[C][C]1[C]([C]([C])C([C])=[C])[C](C([C])=O)C(=N1)[O];272.1689:[C]1[C][C]C([C][C]C([C]2[C]([C]=C1[C])[C]=C([C])[C]([C])[C]2)=O)=O;275.1795:[C]([C])C(C12[C][C]=C([C])[C]([C])[C]2[C]([C][C]([C])[C])N=C1[O])=O;281.1881:[C]([C])([C])[C][C]1[C]2[C]([C])C([C])=[C][C]([C]=C([C])[C])C2([C]=O)[C]=N1;293.1892:[C]([C][C]C([C][C]C([C]C(=N[C][C][C]([C])[C])[O])=O)=O)C([C])=[C];333.2214:[C]([C])C([C][C]C(C12[C][C]=C([C])[C]([C])[C]2[C]([C][C]([C])[C])N=C1[O])=O)=O;334.2264:[C]([C]C([C])=O)C(C1([C][C]=C([C])[C])[C]([C][C])[C]([C][C]([C])[C])N=C1[O])=O;335.2378:[C][C][C]C([C][C]C([C]1[C]([C]([C])C([C])=[C])[C]([C][C]([C])[C])N=C1[O])=O)=O;351.2325:[C]1[C][C]C([C][C]C(C23[C]([C]=C1[C])[C]=C([C])[C]([C])[C]3[C]([C][C][C])N=[C]2)=O)=O;352.2318:[C]1[C][C]C([C][C]C(C23[C]([C]=C1[C])[C]=C([C])[C]([C])[C]3[C]([C][C][C])N=[C]2)=O)=O;368.2555:[C]1[C][C]C([C][C]C(C23[C]([C]=C1[C])[C]=C([C])[C]([C])[C]3[C]([C][C]([C])[C])N=[C]2)=O)=O;369.2408:[C]1[C][C]C([C][C]C(C23[C]([C]=C1[C])[C]=C([C])[C]([C])[C]3[C]([C][C][C])N=C2[O])=O)=O;370.2466:[C]1[C][C]C([C][C]C(C23[C]([C]=C1[C])[C]=C([C])[C]([C])[C]3[C]([C][C][C])N=C2[O])=O)=O 385.26169398 CNP0208091 C24H35NO3 55.0545:[C4H6]+H+;93.0697:[C7H9]+;95.0854:[C7H10]+H+;97.0653:[C6H10O-H]+;100.0762:[C5H8NO+H]+H+;105.0694:[C8H11-2H]+;107.0849:[C8H11]+;109.0632:[C7H10O-H]+;109.1011:[C8H12]+H+;119.0848:[C9H13-2H]+;121.0638:[C8H11O-2H]+;123.0806:[C8H12O-H]+;133.0648:[C9H10O-H]+;169.1009:[C9H13NO2+H]+H+;175.1114:[C11H14NO-H]+;177.1119:[C11H14NO]+H+;181.1022:[C10H14NO2]+H+;182.1066:[C10H15NO2]+H+;183.1159:[C10H15NO2+H]+H+;193.1025:[C11H12NO2+2H]+H+;194.1061:[C11H16NO2]+;195.1158:[C11H16NO2]+H+;197.1336:[C11H16NO2+2H]+H+;199.1479:[C14H19N-2H]+;208.1232:[C12H18NO2]+;209.1315:[C12H18NO2]+H+;222.1424:[C13H20NO2]+;223.1487:[C13H20NO2]+H+;227.1434:[C15H19NO-2H]+;233.1295:[C14H18NO2]+H+;251.1804:[C15H22NO2+2H]+H+;272.1689:[C18H24O2]+;275.1795:[C17H25NO2]+;281.1881:[C19H25NO-2H]+;293.1892:[C17H25NO3+H]+H+;333.2214:[C20H29NO3+H]+H+;334.2264:[C20H29NO3+2H]+H+;335.2378:[C20H30NO3+2H]+H+;351.2325:[C23H30NO2-H]+;352.2318:[C23H30NO2]+;368.2555:[C24H33NO2]+H+;369.2408:[C23H32NO3-H]+;370.2466:[C23H32NO3]+ UHFFFAOYSA YQEDSESCWJZLEZ 1274.5695945029115 55.0545_125.5;93.0697_253.6;95.0854_123.0;97.0653_184.4;100.0762_197.2;105.0694_333.0;107.0849_105.0;109.0632_123.0;109.1011_128.1;119.0848_189.6;121.0638_105.0;123.0806_135.8;133.0648_140.9;169.1009_220.3;175.1114_151.1;177.1119_128.1;181.1022_133.2;182.1066_133.2;183.1159_409.8;193.1025_130.6;194.1061_151.1;195.1158_143.4;197.1336_158.8;199.1479_281.8;208.1232_151.1;209.1315_166.5;222.1424_112.7;223.1487_197.2;227.1434_333.0;233.1295_130.6;251.1804_125.5;272.1689_125.5;275.1795_251.0;281.1881_125.5;293.1892_281.8;333.2214_563.5;334.2264_120.4;335.2378_115.3;351.2325_947.8;352.2318_307.4;368.2555_281.8;369.2408_999.0;370.2466_281.8 43 50 649 649_CNP0208091 0.9929454692676142 0.9171322529441162 InChI=1S/C24H35NO3/c1-14(2)11-20-22-17(5)16(4)13-18-12-15(3)7-6-8-19(26)9-10-21(27)24(18,22)23(28)25-20/h9-10,12-14,17-20,22,26H,6-8,11H2,1-5H3,(H,25,28) 696.0;1056.0;1156.0;796.0;1144.0;1520.0;1320.0;1056.0;1420.0;1156.0;1244.0;1044.0;1492.0;1592.0;1144.0;1044.0;1492.0;1856.0;1244.0;1492.0;1592.0;1856.0;1492.0;1256.0;1656.0;1756.0;1656.0;1756.0;1256.0;1044.0;696.0;796.0;1256.0;1156.0;796.0;1256.0;1156.0;808.0;708.0;360.0;448.0;348.0 2 55.0545:C([C])([C])=[C];93.0697:[C]([C][C][C])C([C])=[C];95.0854:[C]([C][C][C])C([C])=[C];97.0653:[C][C][C][C]([C]=[C])[O];100.0762:[C]([C])[C][C]N=[C][O];105.0694:[C]([C][C][C][C])C([C])=[C];107.0849:[C]([C][C][C][C])C([C])=[C];109.0632:[C][C][C][C][C]=[C][C]=O;109.1011:[C]([C][C][C][C])C([C])=[C];119.0848:[C]([C][C][C][C]=[C])C([C])=[C];121.0638:[C]([C][C][C]([C]=[C])[O])[C]=[C];123.0806:[C]([C][C][C]([C]=[C])[O])[C]=[C];133.0648:C1([C])=[C][C][C]([C]=O)[C][C]1[C];169.1009:[C]([C])([C])[C][C]1[C][C]([C]=O)C(=N1)[O];175.1114:C1([C])=[C][C][C]2[C]([C]1[C])[C]([C])N=C2[O];177.1119:C1([C])=[C][C][C]2[C]([C]1[C])[C]([C])N=C2[O];181.1022:[C](=[C])C([C]C(=N[C][C][C]([C])[C])[O])=O;182.1066:[C]([C])([C])[C][C]1[C][C](C([C])=O)C(=N1)[O];193.1025:C1([C])=[C][C]C2([C]=O)[C]([C]1[C])[C]N=C2[O];194.1061:[C](=[C])C([C]1[C][C]([C][C]([C])[C])N=C1[O])=O;195.1158:[C](=[C])C([C]1[C][C]([C][C]([C])[C])N=C1[O])=O;197.1336:[C]([C])([C])[C][C]1[C]([C][C])[C]([C]=O)C(=N1)[O];199.1123:[C](=[C])C([C]1[C]([C]=[C][C])[C]=C([C])[C]([C])[C]1)=O;199.1479:[C]([C])([C])[C][C]1[C]2[C]([C])C([C])=[C][C][C]2[C]=N1;208.1232:[C]([C])([C])[C][C]1[C]([C][C])[C](C([C])=O)C(=N1)[O];209.1315:[C]([C])([C])[C][C]1[C]([C][C])[C](C([C])=O)C(=N1)[O];222.1424:[C]([C])([C])[C][C]1[C]([C]([C])[C][C])[C]([C]=O)C(=N1)[O];223.1487:[C]([C])([C])[C][C]1[C]([C]([C])[C][C])[C]([C]=O)C(=N1)[O];227.1434:[C]([C])([C])[C][C]1[C]2[C]([C])C([C])=[C][C]C2([C]=O)[C]=N1;233.1295:[C]([C])[C][C]1[C]2[C]([C])C([C])=[C][C]C2([C]=O)C(=N1)[O];272.1689:[C]1[C][C][C]([C]=[C]C([C]2[C]([C]=C1[C])[C]=C([C])[C]([C])[C]2)=O)[O];275.1795:[C](=[C])C(C12[C][C]=C([C])[C]([C])[C]2[C]([C][C]([C])[C])N=C1[O])=O;281.1881:[C]([C])([C])[C][C]1[C]2[C]([C])C([C])=[C][C]([C]=C([C])[C])C2([C]=O)[C]=N1;293.1892:[C](=[C])C(C12[C]([C]=[C][C])[C]=C([C])[C]([C])[C]2[C]([C][C]([C])[C])N=[C]1)=O;333.2214:[C]([C])[C]([C]=[C]C(C12[C][C]=C([C])[C]([C])[C]2[C]([C][C]([C])[C])N=C1[O])=O)[O];334.2264:[C]([C][C])C([C])=[C][C]1[C]=C([C])[C]([C])[C]2[C]([C][C]([C])[C])N=[C]C12C([C]=[C])=O;335.2378:[C]([C][C])C([C])=[C][C]1[C]=C([C])[C]([C])[C]2[C]([C][C]([C])[C])N=[C]C12C([C]=[C])=O;351.2325:[C]1[C][C][C][C]=[C]C(C23[C]([C]=C1[C])[C]=C([C])[C]([C])[C]3[C]([C][C][C])N=C2[O])=O;352.2318:[C]1[C][C][C][C]=[C]C(C23[C]([C]=C1[C])[C]=C([C])[C]([C])[C]3[C]([C][C][C])N=C2[O])=O;368.2555:[C]1[C][C][C][C]=[C]C(C23[C]([C]=C1[C])[C]=C([C])[C]([C])[C]3[C]([C][C]([C])[C])N=C2[O])=O;369.2408:[C]1[C][C][C]([C]=[C]C(C23[C]([C]=C1[C])[C]=C([C])[C]([C])[C]3[C]([C][C][C])N=C2[O])=O)[O];370.2466:[C]1[C][C][C]([C]=[C]C(C23[C]([C]=C1[C])[C]=C([C])[C]([C])[C]3[C]([C][C][C])N=C2[O])=O)[O] 385.26169398 CNP0141537 C24H35NO3 55.0545:[C4H6]+H+;93.0697:[C7H9]+;95.0854:[C7H9+H]+H+;97.0653:[C6H10O-H]+;100.0762:[C5H8NO+H]+H+;105.0694:[C8H11-2H]+;107.0849:[C8H11]+;109.0632:[C7H8O]+H+;109.1011:[C8H11+H]+H+;119.0848:[C9H12-H]+;121.0638:[C8H11O-2H]+;123.0806:[C8H11O]+;133.0648:[C9H10O-H]+;169.1009:[C9H12NO2+2H]+H+;175.1114:[C11H14NO-H]+;177.1119:[C11H14NO]+H+;181.1022:[C10H13NO2+H]+H+;182.1066:[C10H13NO2+2H]+H+;193.1025:[C11H12NO2+2H]+H+;194.1061:[C11H14NO2+H]+H+;195.1158:[C11H14NO2+2H]+H+;197.1336:[C11H16NO2+2H]+H+;199.1123:[C14H16O-H]+;199.1479:[C14H19N-2H]+;208.1232:[C12H17NO2]+H+;209.1315:[C12H17NO2+H]+H+;222.1424:[C13H19NO2]+H+;223.1487:[C13H19NO2+H]+H+;227.1434:[C15H19NO-2H]+;233.1295:[C14H18NO2]+H+;272.1689:[C18H24O2]+;275.1795:[C17H23NO2+H]+H+;281.1881:[C19H25NO-2H]+;293.1892:[C20H24NO-H]+;333.2214:[C20H29NO3+H]+H+;334.2264:[C23H30NO-2H]+;335.2378:[C23H30NO-H]+;351.2325:[C23H30NO2-H]+;352.2318:[C23H30NO2]+;368.2555:[C24H33NO2]+H+;369.2408:[C23H32NO3-H]+;370.2466:[C23H32NO3]+ UHFFFAOYSA PBMWGTZJDVBFGK 1254.6718726430634 55.0545_125.5;93.0697_253.6;95.0854_123.0;97.0653_184.4;100.0762_197.2;105.0694_333.0;107.0849_105.0;109.0632_123.0;109.1011_128.1;119.0848_189.6;121.0638_105.0;123.0806_135.8;133.0648_140.9;169.1009_220.3;175.1114_151.1;177.1119_128.1;181.1022_133.2;182.1066_133.2;193.1025_130.6;194.1061_151.1;195.1158_143.4;197.1336_158.8;199.1123_130.6;199.1479_281.8;208.1232_151.1;209.1315_166.5;222.1424_112.7;223.1487_197.2;227.1434_333.0;233.1295_130.6;272.1689_125.5;275.1795_251.0;281.1881_125.5;293.1892_281.8;333.2214_563.5;334.2264_120.4;335.2378_115.3;351.2325_947.8;352.2318_307.4;368.2555_281.8;369.2408_999.0;370.2466_281.8 42 50 649 649_CNP0141537 0.9823351644622478 0.902332630452519 InChI=1S/C19H35N3O5/c1-4-5-6-8-14(11-16(24)21-27)18(25)20-17(13(2)3)19(26)22-10-7-9-15(22)12-23/h13-15,17,23,27H,4-12H2,1-3H3,(H,20,25)(H,21,24) 753.0;305.0;808.0;796.0;853.0;696.0;448.0;653.0;753.0;1118.0;853.0;1173.0;727.0;627.0;405.0;305.0;896.0;796.0;696.0;796.0;613.0;808.0;708.0;853.0;348.0;1201.0;753.0;796.0;1173.0;670.0;973.0;448.0;222.0;448.0;348.0 2 55.0545:[C]([C])([C])[C];100.0762:[C]1[C][C][N][C]1[C][O];109.0632:[C]1[C][C]N([C]1[C])[C]=O;131.0853:[C]([C])[C][C][C]C(=N[O])[O];133.0648:[C]([C]C(=N[O])[O])C(=[N])[O];144.0905:[C]([C])[C][C][C][C]C(=N[O])[O];157.1006:[C]([C])[C][C][C][C][C]C(=N[O])[O];169.1009:[C]1[C][C]N([C]1[C][O])C([C][C][C])=O;171.1155:[C]1[C][C]N([C]1[C][O])C([C][C][C])=O;173.1311:[C]([C])[C][C][C][C]([C][C][O])C(=[N])[O];175.1114:[C]([C])[C][C]([C]C(=N[O])[O])C(=[N])[O];177.1119:[C]1[C][C]N([C]1[C])C([C]([C]([C])[C])[N])=O;181.1022:[C]([C])[C][C][C][C]([C]C(=[N])[O])C(=[N])[O];182.1066:[C]([C])[C][C][C][C]([C]C(=[N])[O])C(=[N])[O];183.1159:[C]1[C][C]N([C]1[C][O])C([C][C]([C])[C])=O;185.1305:[C]1[C][C]N([C]1[C][O])C([C][C]([C])[C])=O;194.1061:[C]1[C][C]N([C]1)C([C]([C]([C])[C])N=[C][O])=O;195.1158:[C]1[C][C]N([C]1)C([C]([C]([C])[C])N=[C][O])=O;197.1336:[C]1[C][C]N([C]1)C([C]([C]([C])[C])N=[C][O])=O;199.1123:[C]([C])([C])[C]N=C([C]([C])[C]C(=N[O])[O])[O];199.1479:[C]1[C][C]N([C]1[C][O])C([C]([C]([C])[C])[N])=O;208.1232:[C]1[C][C]N([C]1[C])C([C]([C]([C])[C])N=[C][O])=O;209.1315:[C]1[C][C]N([C]1[C])C([C]([C]([C])[C])N=[C][O])=O;223.1487:[C]([C])[C][C][C][C]([C])C(=N[C]([C]([C])[C])[C]=O)[O];227.1434:[C]1[C][C]N([C]1[C][O])C([C]([C]([C])[C])N=[C][O])=O;251.1804:[C]([C])[C][C][C][C]C(=N[C]([C]([C])[C])C([N][C][C])=O)[O];272.1689:[C]([C])[C][C][C]([C]C(=N[O])[O])C(=N[C]([C]([C])[C])[C]=O)[O];281.1881:[C]([C])[C][C]C(=N[C]([C]([C])[C])C(N1[C][C][C][C]1[C][O])=O)[O];333.2214:[C]([C])[C][C][C][C]([C][C][O])C(=N[C]([C]([C])[C])C(N1[C][C][C][C]1[C])=O)[O];334.2264:[C]([C])[C][C][C][C]([C]C(=[N])[O])C(=N[C]([C]([C])[C])C(N1[C][C][C][C]1)=O)[O];335.2378:[C]([C])[C][C][C][C]([C][C][O])C(=N[C]([C]([C])[C])C(N1[C][C][C][C]1[C])=O)[O];352.2318:[C]([C])[C][C][C][C]([C]C(=N[O])[O])C(=N[C]([C]([C])[C])C(N1[C][C][C][C]1)=O)[O];368.2555:[C]([C])[C][C][C][C]([C]C(=[N])[O])C(=N[C]([C]([C])[C])C(N1[C][C][C][C]1[C][O])=O)[O];369.2408:[C]([C])[C][C][C]([C]C(=N[O])[O])C(=N[C]([C]([C])[C])C(N1[C][C][C][C]1[C][O])=O)[O];370.2466:[C]([C])[C][C][C]([C]C(=N[O])[O])C(=N[C]([C]([C])[C])C(N1[C][C][C][C]1[C][O])=O)[O] 385.25767122 CNP0304567 C19H35N3O5 55.0545:[C4H8-H]+;100.0762:[C5H10NO]+;109.0632:[C6H8NO-H]+;131.0853:[C6H11NO2+H]+H+;133.0648:[C4H6N2O3+2H]+H+;144.0905:[C7H13NO2]+H+;157.1006:[C8H16NO2-H]+;169.1009:[C9H15NO2]+;171.1155:[C9H15NO2+H]+H+;173.1311:[C9H16NO2+2H]+H+;175.1114:[C7H12N2O3+2H]+H+;177.1119:[C10H15N2O-2H]+;181.1022:[C9H15N2O2-2H]+;182.1066:[C9H15N2O2-H]+;183.1159:[C10H18NO2-H]+;185.1305:[C10H18NO2]+H+;194.1061:[C10H16N2O2-2H]+;195.1158:[C10H16N2O2-H]+;197.1336:[C10H16N2O2]+H+;199.1123:[C9H16N2O3-H]+;199.1479:[C10H18N2O2]+H+;208.1232:[C11H17N2O2-H]+;209.1315:[C11H17N2O2]+;223.1487:[C13H23NO2-2H]+;227.1434:[C11H19N2O3]+;251.1804:[C14H25N2O2-2H]+;272.1689:[C13H22N2O4+H]+H+;281.1881:[C15H26N2O3-H]+;333.2214:[C19H31N2O3-2H]+;334.2264:[C18H29N3O3-H]+;335.2378:[C19H31N2O3]+;352.2318:[C18H31N3O4-H]+;368.2555:[C19H33N3O4]+H+;369.2408:[C18H32N3O5-H]+;370.2466:[C18H32N3O5]+ UHFFFAOYSA XJLATMLVMSFZBN 1234.425425081837 55.0545_125.5;100.0762_197.2;109.0632_123.0;131.0853_176.7;133.0648_140.9;144.0905_184.4;157.1006_537.9;169.1009_220.3;171.1155_153.7;173.1311_105.0;175.1114_151.1;177.1119_128.1;181.1022_133.2;182.1066_133.2;183.1159_409.8;185.1305_140.9;194.1061_151.1;195.1158_143.4;197.1336_158.8;199.1123_130.6;199.1479_281.8;208.1232_151.1;209.1315_166.5;223.1487_197.2;227.1434_333.0;251.1804_125.5;272.1689_125.5;281.1881_125.5;333.2214_563.5;334.2264_120.4;335.2378_115.3;352.2318_307.4;368.2555_281.8;369.2408_999.0;370.2466_281.8 35 50 649 649_CNP0304567 0.966220240696693 0.8352112007354467 InChI=1S/C24H35NO3/c1-8-14(3)19-16(5)11-17-10-13(2)9-15(4)20(17)21(19)22(26)18-12-24(6,28-7)25-23(18)27/h8,11-13,15,17,19-21H,9-10H2,1-7H3,(H,25,27) 348.0;1044.0;960.0;1509.0;796.0;708.0;696.0;1244.0;1492.0;1244.0;1044.0;1492.0;1757.0;1857.0;1549.0;1244.0;1520.0;1857.0;1001.0;1201.0;1585.0;1244.0;920.0;820.0;720.0;808.0;460.0;360.0;448.0;348.0 2 55.0545:[C]([C])=[C][C];93.0697:C([C])(=[C])[C]C([C])=[C];95.0854:[C]([C])=C([C])[C][C][C];100.0762:[C]=[C]C([C])([N])O[C];107.0849:[C]([C])=C([C])[C]C([C])=[C];109.0632:[C]1=[C]C([C])(N=[C]1)O[C];109.1011:[C]([C])=C([C])[C]C([C])=[C];119.0848:[C]([C])=C([C])[C](C([C])=[C])[C];133.0648:[C]([C])=C([C])[C][C]C([C]=[C])=O;173.1311:[C]([C])=C([C])[C]1C([C])=[C][C][C]([C][C])[C]1;175.1114:[C]([C])=C([C])[C]1C([C])=[C][C][C][C]1[C]=O;199.1123:[C]([C])=C([C])[C]1C([C])=[C][C][C][C]1C([C]=[C])=O;208.1232:[C]([C])=C([C])[C][C]C([C]=[C]C([C])([N])O[C])=O;209.1315:[C]([C])=C([C])[C][C]C([C]=[C]C([C])([N])O[C])=O;222.1424:[C]1([C])[C][C]([C])[C]([C][C]1)[C]C(C(=[C])C(=[N])[O])=O;227.1434:[C]1([C])[C][C]([C])[C]2[C]([C]1)[C]=C([C])[C][C]2C([C]=[C])=O;233.1295:[C]([C])=C([C])[C]([C][C])[C]C(C1=[C][C]([C])N=C1[O])=O;251.1804:[C]1([C])[C][C]([C])[C]([C][C]1)[C]C([C]=[C]C([C])([N])O[C])=O;272.1689:[C]1([C])[C][C]([C])[C]2[C]([C]1)[C]=C([C])[C][C]2C(C(=[C])C(=[N])[O])=O;275.1795:[C]1([C])[C][C]([C])[C]2[C]([C]1)[C]=C([C])[C][C]2C(C(=[C])C(=[N])[O])=O;281.1881:[C]([C])=C([C])[C]1C([C])=[C][C]2[C][C]([C])[C][C]([C])[C]2[C]1C([C][C])=O;293.1892:[C]1([C])[C][C]([C])[C]([C][C]1)[C]([C])C(C2=[C]C([C])(N=C2[O])O[C])=O;333.2214:[C]([C])=C([C])[C]1C([C])=[C][C]2[C][C]([C])[C][C]([C])[C]2[C]1C(C3=[C][C]([C])N=[C]3)=O;334.2264:[C]([C])=C([C])[C]1C([C])=[C][C]2[C][C]([C])[C][C]([C])[C]2[C]1C(C3=[C][C]([C])N=[C]3)=O;335.2378:[C]([C])=C([C])[C]1C([C])=[C][C]2[C][C]([C])[C][C]([C])[C]2[C]1C(C3=[C][C]([C])N=[C]3)=O;351.2325:[C]1([C])[C][C]([C])[C]2[C]([C]1)[C]=C([C])[C](C([C])=[C])[C]2C(C3=[C]C([C])(N=[C]3)O[C])=O;352.2318:[C]([C])=C([C])[C]1C([C])=[C][C]2[C][C]([C])[C][C]([C])[C]2[C]1C(C3=[C][C]([C])N=C3[O])=O;368.2555:[C]([C])=C([C])[C]1C([C])=[C][C]2[C][C]([C])[C][C]([C])[C]2[C]1C(C3=[C]C([C])(N=[C]3)O[C])=O;369.2408:[C]1([C])[C][C]([C])[C]2[C]([C]1)[C]=C([C])[C](C([C])=[C])[C]2C(C3=[C]C([C])(N=C3[O])O[C])=O;370.2466:[C]1([C])[C][C]([C])[C]2[C]([C]1)[C]=C([C])[C](C([C])=[C])[C]2C(C3=[C]C([C])(N=C3[O])O[C])=O 385.26169398 CNP0314539 C24H35NO3 55.0545:[C4H7]+;93.0697:[C7H9]+;95.0854:[C7H11]+;100.0762:[C5H7NO+2H]+H+;107.0849:[C8H12-H]+;109.0632:[C6H6NO]+H+;109.1011:[C8H12]+H+;119.0848:[C9H13-2H]+;133.0648:[C9H10O-H]+;173.1311:[C13H19-2H]+;175.1114:[C12H15O]+;199.1123:[C14H16O-H]+;208.1232:[C12H16NO2+H]+H+;209.1315:[C12H16NO2+2H]+H+;222.1424:[C13H17NO2+2H]+H+;227.1434:[C16H21O-2H]+;233.1295:[C14H16NO2+2H]+H+;251.1804:[C15H22NO2+2H]+H+;272.1689:[C17H22NO2]+;275.1795:[C17H22NO2+2H]+H+;281.1881:[C20H25O]+;293.1892:[C17H24NO3+2H]+H+;333.2214:[C23H29NO-2H]+;334.2264:[C23H29NO-H]+;335.2378:[C23H29NO]+;351.2325:[C23H30NO2-H]+;352.2318:[C23H31NO2-H]+;368.2555:[C24H33NO2]+H+;369.2408:[C23H32NO3-H]+;370.2466:[C23H32NO3]+ UHFFFAOYSA IXNHWTWSLMIMNG 1142.6007513259458 55.0545_125.5;93.0697_253.6;95.0854_123.0;100.0762_197.2;107.0849_105.0;109.0632_123.0;109.1011_128.1;119.0848_189.6;133.0648_140.9;173.1311_105.0;175.1114_151.1;199.1123_130.6;208.1232_151.1;209.1315_166.5;222.1424_112.7;227.1434_333.0;233.1295_130.6;251.1804_125.5;272.1689_125.5;275.1795_251.0;281.1881_125.5;293.1892_281.8;333.2214_563.5;334.2264_120.4;335.2378_115.3;351.2325_947.8;352.2318_307.4;368.2555_281.8;369.2408_999.0;370.2466_281.8 30 50 649 649_CNP0314539 0.9286708442224844 0.7759024192593336 InChI=1S/C20H29N7O/c1-25(2)11-17-12-27(24-23-17)13-18-8-16-5-7-26(18)14-19(16)20(28)22-10-15-4-3-6-21-9-15/h3-4,6,9,12,16,18-19H,5,7-8,10-11,13-14H2,1-2H3,(H,22,28)/p+2 1613.0;753.0;1121.0;958.0;1058.0;958.0;1056.0;958.0;1527.0;1427.0;1327.0;1427.0;1113.0;1326.0;1326.0;1161.0;1369.0;808.0;753.0;810.0;865.0;1022.0;1630.0;1730.0;1378.0;665.0;360.0;405.0;305.0 2 55.0545:[C][C][C][C];97.0653:c1([C])[c]n([C])nn1;100.0762:[c]([C]N([C])[C])n[n];109.0632:c1([C])[c]n([C][C])nn1;121.0638:c1([C])[c]n([C][C][C])nn1;123.0806:c1([C])[c]n([C][C][C])nn1;133.0648:[c]1[c][c][n+][c]c1[C][N+]=[C][C];177.1119:[C]1[C][C][C][C]([C]n2[c]c([C])nn2)[N]1;193.1025:[C]1[C][C]2[C][C]([C]n[n])N1[C][C]2C(=[N+])[O];194.1061:[C]1[C][C]2[C][C]([C]n[n])N1[C][C]2C(=[N+])[O];195.1158:[C]1[C][C]2[C][C]([C]n[n])N1[C][C]2C(=[N+])[O];197.1336:[C]1[C][C]2[C][C]([C]n[n])N1[C][C]2C(=[N+])[O];199.1123:[c]1[c][c][n+][c]c1[C][N+]=[C][C]2[C][N][C][C][C]2;208.1232:[C]1[C][C]2[C][C]([C]n([c])[n])N1[C][C]2C(=[N+])[O];209.1315:[C]1[C][C]2[C][C]([C]n([c])[n])N1[C][C]2C(=[N+])[O];222.1424:[C]1[C][C]2[C][C]([C]n3[c][c]nn3)N1[C][C]2[C][O];223.1487:[C]1[C][C]2[C][C]([C]n([c])[n])N1[C][C]2C(=[N+][C])[O];227.1434:[c]1[c][c][n+][c]c1[C][N+]=[C][C]2[C]N3[C][C][C]2[C][C]3;233.1295:[C]1[C][C]2[C][C]([C]n3[c][c]nn3)N1[C][C]2C(=[N+])[O];251.1804:[C]1[C][C]2[C][C]([C]n3[c]c([C])nn3)N1[C][C]2C(=[N+])[O];272.1689:[C]1[C][C]2[C][C]([C]n3[c]c([C]N([C])[C])nn3)N1[C][C]2[C]=[N+];275.1795:[c]1[c][c][n+][c]c1[C][N+]=C([C]2[C]N3[C][C][C]2[C][C]3[C][n])[O];333.2214:[C]1[C][C]2[C][C]([C]n3[c]c([C][N][C])nn3)N1[C][C]2C(=[N+][C][c][c][n+])[O];334.2264:[C]1[C][C]2[C][C]([C]n3[c]c([C][N][C])nn3)N1[C][C]2C(=[N+][C][c][c][n+])[O];351.2325:[c]1[c][c][n+][c]c1[C][N+]=[C][C]2[C]N3[C][C][C]2[C][C]3[C]n[c]c([C]N([C])[C])[n];352.2318:[c]1[c][c][n+][c]c1[C][N+]=[C][C]2[C]N3[C][C][C]2[C][C]3[C]n4[c]c([C][N][C])nn4;368.2555:[c]1[c][c][n+][c]c1[C][N+]=[C][C]2[C]N3[C][C][C]2[C][C]3[C]n4[c]c([C]N([C])[C])nn4;369.2408:[c]1[c][c][n+][c]c1[C][N+]=C([C]2[C]N3[C][C][C]2[C][C]3[C]n4[c]c([C][N][C])nn4)[O];370.2466:[c]1[c][c][n+][c]c1[C][N+]=C([C]2[C]N3[C][C][C]2[C][C]3[C]n4[c]c([C][N][C])nn4)[O] 385.25791145218005 CNP0025341 C20H31N7O+2 55.0545:[C4H7]+;97.0653:[C4H5N3+H]+H+;100.0762:[C4H8N3+H]+H+;109.0632:[C5H6N3]+H+;121.0638:[C6H8N3-H]+;123.0806:[C6H8N3]+H+;133.0648:[C8H8N2]+H+;177.1119:[C9H13N4]+;193.1025:[C9H15N4O-2H]+;194.1061:[C9H15N4O-H]+;195.1158:[C9H15N4O]+;197.1336:[C9H15N4O+H]+H+;199.1123:[C12H14N3-H]+;208.1232:[C10H16N4O]+;209.1315:[C10H16N4O]+H+;222.1424:[C11H15N4O+2H]+H+;223.1487:[C11H18N4O]+H+;227.1434:[C14H18N3-H]+;233.1295:[C11H16N5O-H]+;251.1804:[C12H18N5O+2H]+H+;272.1689:[C14H22N6-2H]+;275.1795:[C15H22N4O]+H+;333.2214:[C16H25N7O+H]+H+;334.2264:[C16H25N7O+2H]+H+;351.2325:[C20H29N6-2H]+;352.2318:[C19H26N7]+;368.2555:[C20H29N7]+H+;369.2408:[C19H28N7O-H]+;370.2466:[C19H28N7O]+ UHFFFAOYSA SHANKEBLIVIWFB 1061.4640780926827 55.0545_125.5;97.0653_184.4;100.0762_197.2;109.0632_123.0;121.0638_105.0;123.0806_135.8;133.0648_140.9;177.1119_128.1;193.1025_130.6;194.1061_151.1;195.1158_143.4;197.1336_158.8;199.1123_130.6;208.1232_151.1;209.1315_166.5;222.1424_112.7;223.1487_197.2;227.1434_333.0;233.1295_130.6;251.1804_125.5;272.1689_125.5;275.1795_251.0;333.2214_563.5;334.2264_120.4;351.2325_947.8;352.2318_307.4;368.2555_281.8;369.2408_999.0;370.2466_281.8 29 50 649 649_CNP0025341 0.8775254783647455 0.7734986823634963 InChI=1S/C24H35NO3/c1-15-8-11-25(14-23(3,4)12-15)13-18-17-6-9-24(5)10-7-19(26)16(2)20(24)21(17)28-22(18)27/h7,10,15,17-18,21H,6,8-9,11-14H2,1-5H3 753.0;1392.0;1201.0;1492.0;1439.0;1639.0;1392.0;1158.0;1439.0;696.0;1392.0;1539.0;796.0;1551.0;1404.0;1504.0;708.0;1349.0;1349.0;1404.0;1504.0;1549.0;1256.0;1156.0;1056.0;1213.0;1256.0;1492.0;1392.0;1044.0;1044.0;448.0;696.0;1373.0;1492.0;1492.0;1404.0;1404.0;1504.0;1268.0;820.0;448.0;348.0 2 55.0545:[C][C][C][C];93.0697:[C](=[C])[C]([C])[C]=[C][C];95.0854:[C][C][C][C][C]([C])[C];97.0653:[C](=[C][C]=O)[C]([C])[C];105.0694:[C]1=[C][C]C([C])=[C][C]1[C];107.0849:[C]1=[C][C]C([C])=[C][C]1[C];109.0632:[C]([C])[C]([C])[C]=[C][C]=O;109.1011:[C][C][C][C]C([C])([C])[C];119.0848:[C]1=[C][C]C([C])=[C]C1([C])[C];121.0638:[C]1=[C]C(C([C])=[C][C]1[C])=O;123.0806:[C]([C][C])[C]([C])[C]=[C][C]=O;131.0853:[C]([C])C1([C])[C]=[C][C]C([C])=[C]1;133.0648:[C]1=[C]C(C([C])=[C]C1([C])[C])=O;157.1006:[C]1[C][C][C]C2=C([C])[C][C]=[C]C12[C];169.1009:[C]([C]N([C])[C]C([C])([C])[C])C(=O)[O];171.1155:[C]([C]N([C])[C]C([C])([C])[C])C(=O)[O];175.1114:[C]1[C][C][C]C2=C([C])C([C]=[C]C12[C])=O;181.1022:[C]1([C])[C]([C][N][C][C]([C])[C])C(=O)O[C]1;182.1066:[C]1([C])[C]([C][N][C][C]([C])[C])C(=O)O[C]1;183.1159:[C]([C])N([C][C]C(=O)[O])[C]C([C])([C])[C];185.1305:[C]([C])N([C][C]C(=O)[O])[C]C([C])([C])[C];193.1025:[C]([C][C]([C])[C])[N][C][C]1[C]([C])[C]OC1=O;194.1061:[C]1[C][C][C]C([C])([C])[C]N1[C][C]C(=O)[O];195.1158:[C]1[C][C][C]C([C])([C])[C]N1[C][C]C(=O)[O];197.1336:[C]1[C][C][C]C([C])([C])[C]N1[C][C]C(=O)[O];199.1123:[C]1[C][C]([C][C])[C]C2=C([C])C([C]=[C]C12[C])=O;199.1479:[C]1[C][C][C]C([C])([C])[C]N1[C][C]C(=O)[O];208.1232:[C]([C][C]([C])[C])N([C][C]1[C]([C])[C]OC1=O)[C];209.1315:[C]([C][C]([C])[C])N([C][C]1[C]([C])[C]OC1=O)[C];222.1424:[C]1[C][C][C]C([C])([C])[C]N1[C][C]2[C][C]OC2=O;223.1487:[C]1[C][C][C]C([C])([C])[C]N1[C][C]2[C][C]OC2=O;233.1295:[C]1[C][C]2[C]C(=O)O[C]2C3=C([C])C([C]=[C]C13[C])=O;251.1804:[C]1[C][C]([C])[C]C([C])([C])[C]N1[C][C]2[C]([C])[C]OC2=O;272.1689:[C]1[C][C]([C]([C][N][C][C])[C]=O)[C]C2=C([C])C([C]=[C]C12[C])=O;275.1795:[C]1[C][C]([C])[C]C([C])([C])[C]N1[C][C]2[C][C]([C]=[C][C])OC2=O;293.1892:[C]1[C][C]([C])[C]C([C])([C])[C]N1[C][C]C(=O)O[C][C]=C([C])[C]=O;333.2214:[C]([C][C][C]([C]N1[C][C][C]([C])[C]C([C])([C])[C]1)C(=O)[O])[C]([C])[C]=[C][C]=O;334.2264:[C]([C][C][C]([C]N1[C][C][C]([C])[C]C([C])([C])[C]1)C(=O)[O])[C]([C])[C]=[C][C]=O;335.2378:[C]([C][C][C]([C]N1[C][C][C]([C])[C]C([C])([C])[C]1)C(=O)[O])[C]([C])[C]=[C][C]=O;352.2318:[C]1[C][C]([C]([C]N2[C][C][C][C]C([C])([C])[C]2)[C]=O)[C]C3=C([C])C([C]=[C]C13[C])=O;368.2555:[C]1[C][C]([C]([C]N2[C][C][C]([C])[C]C([C])([C])[C]2)[C]=O)[C]C3=C([C])C([C]=[C]C13[C])=O;369.2408:[C]1[C][C]2[C]([C]N3[C][C][C][C]C([C])([C])[C]3)C(=O)O[C]2C4=C([C])C([C]=[C]C14[C])=O;370.2466:[C]1[C][C]2[C]([C]N3[C][C][C][C]C([C])([C])[C]3)C(=O)O[C]2C4=C([C])C([C]=[C]C14[C])=O 385.26169398 CNP0365159 C24H35NO3 55.0545:[C4H8-H]+;93.0697:[C7H8]+H+;95.0854:[C7H13-2H]+;97.0653:[C6H7O+H]+H+;105.0694:[C8H8]+H+;107.0849:[C8H8+2H]+H+;109.0632:[C7H9O]+;109.1011:[C8H15-2H]+;119.0848:[C9H10]+H+;121.0638:[C8H8O]+H+;123.0806:[C8H10O]+H+;131.0853:[C10H12-H]+;133.0648:[C9H10O-H]+;157.1006:[C12H14-H]+;169.1009:[C9H15NO2]+;171.1155:[C9H15NO2+H]+H+;175.1114:[C12H14O]+H+;181.1022:[C10H15NO2]+;182.1066:[C10H15NO2]+H+;183.1159:[C10H17NO2]+;185.1305:[C10H17NO2+H]+H+;193.1025:[C11H17NO2-2H]+;194.1061:[C11H18NO2-2H]+;195.1158:[C11H18NO2-H]+;197.1336:[C11H18NO2]+H+;199.1123:[C14H17O-2H]+;199.1479:[C11H18NO2+2H]+H+;208.1232:[C12H19NO2-H]+;209.1315:[C12H19NO2]+;222.1424:[C13H20NO2]+;223.1487:[C13H20NO2]+H+;233.1295:[C14H15O3+H]+H+;251.1804:[C15H25NO2]+;272.1689:[C17H21NO2]+H+;275.1795:[C17H26NO2-H]+;293.1892:[C17H25NO3+H]+H+;333.2214:[C20H31NO3]+;334.2264:[C20H31NO3]+H+;335.2378:[C20H31NO3+H]+H+;352.2318:[C23H32NO2-2H]+;368.2555:[C24H35NO2-H]+;369.2408:[C23H32NO3-H]+;370.2466:[C23H32NO3]+ UHFFFAOYSA ZKHQMBPYBVPJKV 1058.175674416157 55.0545_125.5;93.0697_253.6;95.0854_123.0;97.0653_184.4;105.0694_333.0;107.0849_105.0;109.0632_123.0;109.1011_128.1;119.0848_189.6;121.0638_105.0;123.0806_135.8;131.0853_176.7;133.0648_140.9;157.1006_537.9;169.1009_220.3;171.1155_153.7;175.1114_151.1;181.1022_133.2;182.1066_133.2;183.1159_409.8;185.1305_140.9;193.1025_130.6;194.1061_151.1;195.1158_143.4;197.1336_158.8;199.1123_130.6;199.1479_281.8;208.1232_151.1;209.1315_166.5;222.1424_112.7;223.1487_197.2;233.1295_130.6;251.1804_125.5;272.1689_125.5;275.1795_251.0;293.1892_281.8;333.2214_563.5;334.2264_120.4;335.2378_115.3;352.2318_307.4;368.2555_281.8;369.2408_999.0;370.2466_281.8 43 50 649 649_CNP0365159 0.9006090188781278 0.7692551548295116 InChI=1S/C24H35NO3/c1-15(2)12-25-13-18-17(21(25)26)8-9-19(20(18)16(3)22(27)28)24(6)11-7-10-23(4,5)14-24/h8-9,15-16H,7,10-14H2,1-6H3,(H,27,28) 796.0;2020.0;1244.0;653.0;2120.0;1920.0;1672.0;796.0;2120.0;1572.0;1772.0;1572.0;1572.0;1977.0;1877.0;1877.0;1977.0;1877.0;1877.0;1244.0;1044.0;1877.0;1977.0;1977.0;2077.0;1001.0;1001.0;696.0;853.0;2120.0;808.0;708.0;360.0;448.0;348.0 2 55.0545:[C]([C])([C])[C];93.0697:[C][C][C][C]([C])[c][c];95.0854:C([C])([C])([C])[C][C][C];100.0762:[C]([C])([C])[C][N][C]=O;105.0694:[c]([c])[c][C]([C])[C][C][C];107.0849:[c]([c])[c][C]([C])[C][C][C];109.0632:c1([c])[c][C]N([C])C1=O;109.1011:[C]1[C][C][C]([C])[C][C]1[C];119.0848:[c]([c])[c]C([C])([C][C][C])[C];121.0638:[c][c]c1[c][C]N([C])C1=O;173.1311:[c]([c])c([c])C1([C])[C][C][C]C([C])([C])[C]1;175.1114:[c][c]c1c([C]N([C][C]([C])[C])C1=O)[c];177.1119:[C]([C])([C])[C]N1[C]c([c]C1=O)[c][C][C];181.1022:[C]([C])([C])[C][N][C][c][c][C]([C])C(=O)[O];182.1066:[C]([C])([C])[C][N][C][c][c][C]([C])C(=O)[O];183.1159:[C]([C])([C])[C][N][C][c][c][C]([C])C(=O)[O];193.1025:[C]([C])([C])[C][N][C]c([c])[c][C]([C])C(=O)[O];194.1061:[C]([C])([C])[C][N][C]c([c])[c][C]([C])C(=O)[O];195.1158:[C]([C])([C])[C][N][C]c([c])[c][C]([C])C(=O)[O];197.1336:[c]1[c][c][c][c]c1C2([C])[C][C][C]C([C])([C])[C]2;199.1479:[c]1[c][c][c][c]c1C2([C])[C][C][C]C([C])([C])[C]2;208.1232:[C]([C])([C])[C][N][C]c([c][c])[c][C]([C])C(=O)[O];209.1315:[C]([C])([C])[C][N][C]c([c][c])[c][C]([C])C(=O)[O];222.1424:[c][c][c]c([C][N][C][C]([C])[C])[c][C]([C])C(=O)[O];223.1487:[c][c][c]c([C][N][C][C]([C])[C])[c][C]([C])C(=O)[O];227.1434:[c]1[c]c([c][c]c1C2([C])[C][C][C]C([C])([C])[C]2)[C]=O;233.1295:[c]1[c][c]c([C][N][C][C]([C])[C])c([C]([C])C(=O)[O])[c]1;272.1689:[c]1[c][c][c]c([C]([C])C(=O)[O])c1C2([C])[C][C][C]C([C])([C])[C]2;281.1881:[c]1[c]c2c([C][N]C2=O)c([C][C])c1C3([C])[C][C][C]C([C])([C])[C]3;333.2214:[C][C][C]C([C])([C])c([c])c([C]([C])C(=O)[O])c1[C]N([C][C]([C])[C])C([c]1)=O;351.2325:[c]1[c]c2c([C]N([C][C][C])C2=O)c([C]([C])[C]=O)c1C3([C])[C][C][C]C([C])([C])[C]3;352.2318:[c]1[c]c2c([C]N([C][C][C])C2=O)c([C]([C])[C]=O)c1C3([C])[C][C][C]C([C])([C])[C]3;368.2555:[c]1[c]c2c([C]N([C][C]([C])[C])C2=O)c([C]([C])[C]=O)c1C3([C])[C][C][C]C([C])([C])[C]3;369.2408:[c]1[c]c2c([C]N([C][C][C])C2=O)c([C]([C])C(=O)[O])c1C3([C])[C][C][C]C([C])([C])[C]3;370.2466:[c]1[c]c2c([C]N([C][C][C])C2=O)c([C]([C])C(=O)[O])c1C3([C])[C][C][C]C([C])([C])[C]3 385.26169398 CNP0432127 C24H35NO3 55.0545:[C4H8-H]+;93.0697:[C7H10-H]+;95.0854:[C7H13-2H]+;100.0762:[C5H9NO]+H+;105.0694:[C8H11-2H]+;107.0849:[C8H11]+;109.0632:[C6H5NO+H]+H+;109.1011:[C8H14-H]+;119.0848:[C9H13-2H]+;121.0638:[C7H6NO]+H+;173.1311:[C13H19-2H]+;175.1114:[C11H13NO]+;177.1119:[C11H14NO]+H+;181.1022:[C10H16NO2-H]+;182.1066:[C10H16NO2]+;183.1159:[C10H16NO2]+H+;193.1025:[C11H16NO2-H]+;194.1061:[C11H16NO2]+;195.1158:[C11H16NO2]+H+;197.1336:[C15H19-2H]+;199.1479:[C15H19]+;208.1232:[C12H17NO2]+H+;209.1315:[C12H17NO2+H]+H+;222.1424:[C13H18NO2+H]+H+;223.1487:[C13H18NO2+2H]+H+;227.1434:[C16H19O]+;233.1295:[C14H18NO2]+H+;272.1689:[C18H24O2]+;281.1881:[C19H25NO-2H]+;333.2214:[C20H28NO3+2H]+H+;351.2325:[C23H30NO2-H]+;352.2318:[C23H30NO2]+;368.2555:[C24H33NO2]+H+;369.2408:[C23H32NO3-H]+;370.2466:[C23H32NO3]+ UHFFFAOYSA NVJLELXBDDPTOK 1052.3703670348225 55.0545_125.5;93.0697_253.6;95.0854_123.0;100.0762_197.2;105.0694_333.0;107.0849_105.0;109.0632_123.0;109.1011_128.1;119.0848_189.6;121.0638_105.0;173.1311_105.0;175.1114_151.1;177.1119_128.1;181.1022_133.2;182.1066_133.2;183.1159_409.8;193.1025_130.6;194.1061_151.1;195.1158_143.4;197.1336_158.8;199.1479_281.8;208.1232_151.1;209.1315_166.5;222.1424_112.7;223.1487_197.2;227.1434_333.0;233.1295_130.6;272.1689_125.5;281.1881_125.5;333.2214_563.5;351.2325_947.8;352.2318_307.4;368.2555_281.8;369.2408_999.0;370.2466_281.8 35 50 649 649_CNP0432127 0.8786774843548785 0.7629364988794556 InChI=1S/C24H35NO3/c1-15(2)20-9-10-23(14-28-20)17-7-5-16-6-8-18-19(22(26)27-4)11-24(23,21(16)18)13-25(3)12-17/h9,15,17-19H,5-8,10-14H2,1-4H3 972.0;1392.0;1492.0;796.0;1492.0;1392.0;1044.0;1416.0;1449.0;796.0;1492.0;1613.0;1713.0;1713.0;1613.0;1613.0;1592.0;1449.0;1549.0;1349.0;1449.0;1256.0;1392.0;1492.0;796.0;796.0;896.0;1392.0;1392.0;1392.0;1303.0;460.0;820.0;405.0;305.0 2 55.0545:[C]([C])([C])[C];93.0697:[C][C]C([C])=[C][C][C];95.0854:[C][C]C([C])=[C][C][C];97.0653:[C]([C])([C])C(=[C])O[C];105.0694:[C]([C]C=1[C][C][C][C]1)[C];107.0849:[C]([C]C=1[C][C][C][C]1)[C];109.0632:[C]1[C]=C([C][C])O[C][C]1;109.1011:[C]([C]=[C][C]([C])[C])[C][C];119.0848:[C]([C]C=1[C][C][C][C]1)[C][C];123.0806:[C]1[C]=C([C]([C])[C])O[C][C]1;157.1006:[C]([C][C][C]N([C])[C])C(=O)O[C];181.1022:[C]1([C])[C]([C][C]([C][N][C])[C]1)C(=O)O[C];182.1066:[C]1([C])[C]([C][C]([C][N][C])[C]1)C(=O)O[C];193.1025:[C]([C])[C]1[C]([C][C]([C][N][C])[C]1)C(=O)O[C];194.1061:[C]([C])[C]1[C]([C][C]([C][N][C])[C]1)C(=O)O[C];195.1158:[C]([C])[C]1[C]([C][C]([C][N][C])[C]1)C(=O)O[C];199.1479:[C]1[C]C=2[C][C][C]C2C3([C])[C]N([C])[C][C]1[C]3;208.1232:[C]1[C][C]=C2[C]1[C]([C][C]2[C][N][C])C(=O)O[C];209.1315:[C]1[C][C]=C2[C]1[C]([C][C]2[C][N][C])C(=O)O[C];222.1424:[C]([C]C=1[C][C][C]([C]C(=O)O[C])[C]1)[C][C][N][C];223.1487:[C]([C]C=1[C][C][C]([C]C(=O)O[C])[C]1)[C][C][N][C];227.1434:[C]1[C]C=2[C][C][C]3[C]([C][C]([C]N([C])[C][C]1)C23)[C]=O;233.1295:[C]1[C][C]=C2[C]1[C]([C][C]2[C]N([C])[C][C])C(=O)O[C];251.1804:[C]([C]C=1[C][C][C]([C]([C])C(=O)O[C])[C]1)[C][C]N([C])[C];272.1689:[C]1[C]C=2[C][C][C]3[C]([C]C4([C]N([C])[C][C]1[C]4)C23)C(=O)O[C];275.1795:[C]1[C]C=2[C][C][C]3[C]([C]C4([C]N([C])[C][C]1[C]4)C23)C(=O)O[C];281.1881:[C]1[C]C=2[C][C][C]3[C][C]C4([C]N([C])[C][C]1C54[C][C]=[C]O[C]5)C23;293.1892:[C]1[C]=C([C]([C])[C])O[C]C12[C][C]N([C])[C][C]2[C][C]C(=O)O[C];333.2214:[C]1[C]=C([C]([C])[C])O[C]C12[C]([C])[C]N([C])[C][C]2[C][C]([C][C])C(=O)O[C];334.2264:[C]1[C]=C([C]([C])[C])O[C]C12[C]([C])[C]N([C])[C][C]2[C][C]([C][C])C(=O)O[C];335.2378:[C]1[C]C=2[C][C][C]3[C]([C]C4([C]N([C])[C][C]1C54[C][C]=C([C]([C])[C])O[C]5)C23)[C];352.2318:[C]1[C]C=2[C][C][C]3[C]([C]C4([C]N([C])[C][C]1C54[C][C]=C([C]([C])[C])O[C]5)C23)[C]=O;368.2555:[C]1[C]C=2[C][C][C]3[C]([C]C4([C]N([C])[C][C]1C4([C][C]=[C][C]([C])[C])[C])C23)C(=O)O[C];369.2408:[C]1[C]C=2[C][C][C]3[C]([C]C4([C][N][C][C]1C54[C][C]=C([C]([C])[C])O[C]5)C23)C(=O)O[C];370.2466:[C]1[C]C=2[C][C][C]3[C]([C]C4([C][N][C][C]1C54[C][C]=C([C]([C])[C])O[C]5)C23)C(=O)O[C] 385.26169398 CNP0306936 C24H35NO3 55.0545:[C4H7]+;93.0697:[C7H9]+;95.0854:[C7H9+H]+H+;97.0653:[C6H10O-H]+;105.0694:[C8H10-H]+;107.0849:[C8H10]+H+;109.0632:[C7H9O]+;109.1011:[C8H12]+H+;119.0848:[C9H12-H]+;123.0806:[C8H12O-H]+;157.1006:[C8H13NO2+H]+H+;181.1022:[C10H14NO2]+H+;182.1066:[C10H14NO2+H]+H+;193.1025:[C11H16NO2-H]+;194.1061:[C11H16NO2]+;195.1158:[C11H16NO2]+H+;199.1479:[C14H19N-2H]+;208.1232:[C12H16NO2+H]+H+;209.1315:[C12H16NO2+2H]+H+;222.1424:[C13H19NO2]+H+;223.1487:[C13H19NO2+H]+H+;227.1434:[C15H19NO-2H]+;233.1295:[C14H19NO2]+;251.1804:[C15H23NO2+H]+H+;272.1689:[C17H23NO2-H]+;275.1795:[C17H23NO2+H]+H+;281.1881:[C19H25NO-2H]+;293.1892:[C17H26NO3]+H+;333.2214:[C20H31NO3]+;334.2264:[C20H31NO3]+H+;335.2378:[C23H31NO-2H]+;352.2318:[C23H31NO2-H]+;368.2555:[C24H35NO2-H]+;369.2408:[C23H32NO3-H]+;370.2466:[C23H32NO3]+ UHFFFAOYSA UCEHABYXGSMTQX 1043.726204900087 55.0545_125.5;93.0697_253.6;95.0854_123.0;97.0653_184.4;105.0694_333.0;107.0849_105.0;109.0632_123.0;109.1011_128.1;119.0848_189.6;123.0806_135.8;157.1006_537.9;181.1022_133.2;182.1066_133.2;193.1025_130.6;194.1061_151.1;195.1158_143.4;199.1479_281.8;208.1232_151.1;209.1315_166.5;222.1424_112.7;223.1487_197.2;227.1434_333.0;233.1295_130.6;251.1804_125.5;272.1689_125.5;275.1795_251.0;281.1881_125.5;293.1892_281.8;333.2214_563.5;334.2264_120.4;335.2378_115.3;352.2318_307.4;368.2555_281.8;369.2408_999.0;370.2466_281.8 35 50 649 649_CNP0306936 0.8950592559767268 0.7514833088224737 InChI=1S/C22H32N4O2/c27-21(25-11-5-2-6-12-25)10-9-19-15-24-22(28)20-13-18(16-26(19)20)23-14-17-7-3-1-4-8-17/h1,3-4,7-8,18-20,23H,2,5-6,9-16H2,(H,24,28)/p+1 753.0;405.0;1101.0;1101.0;1549.0;1877.0;1058.0;1549.0;653.0;1878.0;1001.0;1001.0;1101.0;1549.0;710.0;610.0;610.0;810.0;1070.0;1549.0;753.0;1670.0;1570.0;708.0;1266.0;448.0;765.0;958.0;405.0;1224.0;1224.0;1324.0;1213.0;1113.0;360.0;753.0 2 55.0545:[C][C][C][C];93.0697:[c]1[c][c][c]c([c]1)[C];97.0653:[C]1([C][C][N][C]1)[N+][C];100.0762:[C][C][C][C]N=[C][O];109.0632:[C]([C][C])C(N([C])[C])=O;123.0806:[c]([c])[C][N+][C]1[C][C][N][C]1;169.1009:[C]([C][C]1[C]N=C([C]([C])[N]1)[O])[C]=O;171.1155:[C]([C][C][C]N=[C][O])C(N([C])[C])=O;175.1114:[c]1[c][c][c]c([c]1)[C][N+][C]2[C][C][N][C]2;177.1119:[c]([c])[c]c([c][c])[C][N+][C][C][C][C][O];181.1022:[C]([C][C]1[C]N=C([C]([C])N1[C])[O])[C]=O;182.1066:[C]([C][C]1[C]N=C([C]([C])N1[C])[O])[C]=O;183.1159:[C]([C][C]1[C]N=C([C]([C])N1[C])[O])[C]=O;185.1305:[C]([C][C][C]N=[C][O])C(N([C][C])[C])=O;193.1025:[C]([C][C]1[C]N=C([C]2[C][C][C]N12)[O])[C]=O;194.1061:[C]([C][C]1[C]N=C([C]2[C][C][C]N12)[O])[C]=O;195.1158:[C]([C][C]1[C]N=C([C]2[C][C][C]N12)[O])[C]=O;197.1336:[C]([C][C]1[C]N=C([C]2[C][C][C]N12)[O])[C]=O;199.1123:[c]1[c][c][c]c([c]1)[C][N+][C]2[C][C]([C]=[N])[N][C]2;199.1479:[C]([C][C][C]N=[C][O])C(N([C][C])[C][C])=O;209.1315:[C]1[C][C][C]N([C]1)C([C][C][C][C]N=[C][O])=O;222.1424:[C]1[C][C][C]N([C]1)C([C][C][C][C]N=C([C])[O])=O;223.1487:[C]1[C][C][C]N([C]1)C([C][C][C][C]N=C([C])[O])=O;227.1434:[c]1[c][c][c]c([c]1)[C][N+][C]2[C][C]3[C]=N[C][C]N3[C]2;251.1804:[C]1[C][C][C]N([C]1)C([C][C][C]N2[C][C][C][C]2[C][O])=O;272.1689:[c]1[c][c][c]c([c]1)[C][N+][C]2[C][C]3C(=N[C][C]([C][C])N3[C]2)[O];275.1795:[C]1[C][C][C]N([C]1)C([C][C][C]2[C]N=[C][C]3[C][C]([C]N23)[N+])=O;281.1881:[C][C][C][C][N]C([C][C][C]1[C]N=C([C]2[C][C]([C]N12)[N+])[O])=O;293.1892:[C]1[C][C][C]N([C]1)C([C][C][C]2[C]N=C([C]3[C][C]([C]N23)[N+])[O])=O;333.2214:[C]1[C][C][C]N([C]1)C([C][C][C]2[C]N=C([C]3[C][C]([C]N23)[N+][C][c][c])[O])=O;334.2264:[C]1[C][C][C]N([C]1)C([C][C][C]2[C]N=C([C]3[C][C]([C]N23)[N+][C][c][c])[O])=O;335.2378:[C]1[C][C][C]N([C]1)C([C][C][C]2[C]N=C([C]3[C][C]([C]N23)[N+][C][c][c])[O])=O;351.2325:[c]1[c][c][c]c([c]1)[C][N+][C]2[C][C]3[C]=N[C][C]([C][C]C([N][C][C][C][C])=O)N3[C]2;352.2318:[c]1[c][c][c]c([c]1)[C][N+][C]2[C][C]3[C]=N[C][C]([C][C]C([N][C][C][C][C])=O)N3[C]2;368.2555:[c]1[c][c][c]c([c]1)[C][N+][C]2[C][C]3[C]=N[C][C]([C][C]C(N4[C][C][C][C][C]4)=O)N3[C]2;370.2466:[c]1[c][c][c]c([c]1)[C][N+][C]2[C][C]3C(=N[C][C]([C][C]C([N][C][C][C][C])=O)N3[C]2)[O] 385.25980271609 CNP0027222 C22H33N4O2+ 55.0545:[C4H8-H]+;93.0697:[C7H7+H]+H+;97.0653:[C5H10N2-H]+;100.0762:[C5H8NO+H]+H+;109.0632:[C6H9NO-2H]+;123.0806:[C7H11N2]+;169.1009:[C8H11N2O2+H]+H+;171.1155:[C8H12N2O2+2H]+H+;175.1114:[C11H15N2]+;177.1119:[C11H14NO]+H+;181.1022:[C9H13N2O2]+;182.1066:[C9H13N2O2]+H+;183.1159:[C9H13N2O2+H]+H+;185.1305:[C9H14N2O2+2H]+H+;193.1025:[C10H14N2O2-H]+;194.1061:[C10H14N2O2]+;195.1158:[C10H14N2O2]+H+;197.1336:[C10H14N2O2+2H]+H+;199.1123:[C12H14N3-H]+;199.1479:[C10H16N2O2+2H]+H+;209.1315:[C11H18N2O2-H]+;222.1424:[C12H19N2O2-H]+;223.1487:[C12H19N2O2]+;227.1434:[C14H17N3]+;251.1804:[C14H22N2O2]+H+;272.1689:[C16H23N3O-H]+;275.1795:[C15H24N4O-H]+;281.1881:[C14H24N4O2]+H+;293.1892:[C15H26N4O2-H]+;333.2214:[C18H29N4O2]+;334.2264:[C18H29N4O2]+H+;335.2378:[C18H29N4O2+H]+H+;351.2325:[C21H29N4O-2H]+;352.2318:[C21H29N4O-H]+;368.2555:[C22H31N4O]+H+;370.2466:[C21H31N4O2-H]+ UHFFFAOYSA AQHWMNDTTIDOLL 1028.0578044372303 55.0545_125.5;93.0697_253.6;97.0653_184.4;100.0762_197.2;109.0632_123.0;123.0806_135.8;169.1009_220.3;171.1155_153.7;175.1114_151.1;177.1119_128.1;181.1022_133.2;182.1066_133.2;183.1159_409.8;185.1305_140.9;193.1025_130.6;194.1061_151.1;195.1158_143.4;197.1336_158.8;199.1123_130.6;199.1479_281.8;209.1315_166.5;222.1424_112.7;223.1487_197.2;227.1434_333.0;251.1804_125.5;272.1689_125.5;275.1795_251.0;281.1881_125.5;293.1892_281.8;333.2214_563.5;334.2264_120.4;335.2378_115.3;351.2325_947.8;352.2318_307.4;368.2555_281.8;370.2466_281.8 36 50 649 649_CNP0027222 0.8747982173032364 0.711207368610219 InChI=1S/C24H35NO3/c1-20(2)18-25-24(26)14-12-10-8-6-4-3-5-7-9-11-13-21-15-16-22-23(17-21)28-19-27-22/h11-17,20H,3-10,18-19H2,1-2H3,(H,25,26) 696.0;1572.0;796.0;961.0;348.0;1572.0;1572.0;853.0;796.0;1572.0;1532.0;1161.0;1168.0;1168.0;1068.0;1068.0;1268.0;1068.0;1168.0;1168.0;1268.0;1068.0;1268.0;1268.0;1068.0;1268.0;612.0;1125.0;808.0;708.0;360.0;448.0;348.0 2 55.0545:[C]([C])[C]=[C];93.0697:[C]([C])[C][C]=[C][c][c];95.0854:[C]([C])[C][C][C][C]=[C];97.0653:[C]([C])[C][C]=[C][C][O];100.0762:[C]([C])([C])[C]N=[C][O];105.0694:[C]([C])[C]=[C]c([c][c])[c];107.0849:[C]([C])[C][C][C]=[C][c][c];109.0632:[C]([C])[C][C]=[C]C(=[N])[O];109.1011:[C]([C][C])[C][C][C][C]=[C];119.0848:[C]([C])[C][C]=[C]c([c][c])[c];121.0638:[c]1[c]c([C])[c]c([c]1)O[C];123.0806:[C]([C])[C][C][C][C]=[C][C][O];131.0853:[C]([C])[C]=[C]c1[c][c][c][c][c]1;133.0648:[C]([C])=[C]c1[c][c]c([c][c]1)[O];144.0905:[C]([C])[C][C]=[C]c1[c][c][c][c][c]1;157.1006:[C]([C])[C][C][C]=[C]c1[c][c][c][c][c]1;169.1009:[C][C][C][C][C][C]=[C]c1[c][c][c][c][c]1;171.1155:[C][C][C][C][C][C]=[C]c1[c][c][c][c][c]1;173.1311:[C][C][C][C][C][C]=[C]c1[c][c][c][c][c]1;175.1114:[C]([C])[C][C][C]=[C]c1[c][c]c([c][c]1)[O];183.1159:[C]([C][C][C][C][C]=[C]c1[c][c][c][c][c]1)[C];185.1305:[C]([C][C][C][C][C]=[C]c1[c][c][c][c][c]1)[C];197.1336:[C]([C][C][C][C][C]=[C]c1[c][c][c][c][c]1)[C][C];199.1123:[C][C][C][C][C][C]=[C]c1[c][c][c]c([c]1)O[C];199.1479:[C]([C][C][C][C][C]=[C]c1[c][c][c][c][c]1)[C][C];227.1434:[C]([C][C][C][C][C]=[C]c1[c][c][c]c([c]1)O[C])[C][C];272.1689:[C]([C][C][C][C][C]=[C]c1[c][c]c2c([c]1)O[C]O2)[C][C][C][C];281.1881:[C]([C][C][C][C][C]=[C]c1[c][c][c][c][c]1)[C][C][C][C]=[C]C(=[N])[O];351.2325:[C]([C][C][C][C][C]=[C]c1[c][c]c2c([c]1)O[C]O2)[C][C][C][C]=[C][C]=N[C][C][C];352.2318:[C]([C][C][C][C][C]=[C]c1[c][c]c2c([c]1)O[C]O2)[C][C][C][C]=[C][C]=N[C][C][C];368.2555:[C]([C][C][C][C][C]=[C]c1[c][c]c2c([c]1)O[C]O2)[C][C][C][C]=[C][C]=N[C][C]([C])[C];369.2408:[C]([C][C][C][C][C]=[C]c1[c][c]c2c([c]1)O[C]O2)[C][C][C][C]=[C]C(=N[C][C][C])[O];370.2466:[C]([C][C][C][C][C]=[C]c1[c][c]c2c([c]1)O[C]O2)[C][C][C][C]=[C]C(=N[C][C][C])[O] 385.26169398 CNP0210755 C24H35NO3 55.0545:[C4H6]+H+;93.0697:[C7H9]+;95.0854:[C7H12-H]+;97.0653:[C6H9O]+;100.0762:[C5H10NO]+;105.0694:[C8H9]+;107.0849:[C8H11]+;109.0632:[C6H9NO-2H]+;109.1011:[C8H14-H]+;119.0848:[C9H11]+;121.0638:[C8H6O+2H]+H+;123.0806:[C8H13O-2H]+;131.0853:[C10H9+H]+H+;133.0648:[C9H7O+H]+H+;144.0905:[C11H11]+H+;157.1006:[C12H13]+;169.1009:[C13H15-2H]+;171.1155:[C13H15]+;173.1311:[C13H15+H]+H+;175.1114:[C12H13O+H]+H+;183.1159:[C14H17-2H]+;185.1305:[C14H17]+;197.1336:[C15H19-2H]+;199.1123:[C14H17O-2H]+;199.1479:[C15H19]+;227.1434:[C16H21O-2H]+;272.1689:[C18H24O2]+;281.1881:[C19H24NO-H]+;351.2325:[C23H30NO2-H]+;352.2318:[C23H30NO2]+;368.2555:[C24H33NO2]+H+;369.2408:[C23H32NO3-H]+;370.2466:[C23H32NO3]+ UHFFFAOYSA CXZMPFWKQFDYFJ 972.9587833676392 55.0545_125.5;93.0697_253.6;95.0854_123.0;97.0653_184.4;100.0762_197.2;105.0694_333.0;107.0849_105.0;109.0632_123.0;109.1011_128.1;119.0848_189.6;121.0638_105.0;123.0806_135.8;131.0853_176.7;133.0648_140.9;144.0905_184.4;157.1006_537.9;169.1009_220.3;171.1155_153.7;173.1311_105.0;175.1114_151.1;183.1159_409.8;185.1305_140.9;197.1336_158.8;199.1123_130.6;199.1479_281.8;227.1434_333.0;272.1689_125.5;281.1881_125.5;351.2325_947.8;352.2318_307.4;368.2555_281.8;369.2408_999.0;370.2466_281.8 33 50 649 649_CNP0210755 0.8454916159321628 0.6883336960552083 InChI=1S/C24H35NO3/c1-17(2)22(20-8-10-21(11-9-20)28-18(3)4)13-14-25-16-19-7-12-23(26-5)24(15-19)27-6/h7-12,15,17-18,22,25H,13-14,16H2,1-6H3 796.0;1672.0;1572.0;1224.0;1729.0;1772.0;1572.0;1324.0;1529.0;1672.0;696.0;896.0;808.0;908.0;1772.0;1572.0;1772.0;865.0;753.0;348.0;448.0;1672.0;448.0;348.0;348.0;1784.0;696.0;796.0;1772.0;1672.0;896.0;348.0;1572.0;1224.0;1684.0;920.0;460.0;448.0;348.0 2 55.0545:[C]([C])([C])[C];93.0697:[C]([C])([C])[C]c([c])[c];95.0854:[C]([C])([C])[C]c([c])[c];97.0653:[C]([C])([C])Oc([c])[c];100.0762:[c]([c][c]O[C])[C][N];105.0694:[c][c]c([c])[C][C]([C])[C];107.0849:[c][c]c([c])[C][C]([C])[C];109.0632:[c]([c])c([c])O[C]([C])[C];109.1011:[C][C][C]([C]([C])[C])[c][c];119.0848:[c][c]c([c][c])[C][C]([C])[C];121.0638:[c]1[c][c][c][c]c1O[C][C];123.0806:[c]1[c][c][c][c]c1O[C][C];131.0853:[c]1[c]c([c][c][c]1)[C][C]([C])[C];144.0905:[c]1[c]c([c][c][c]1)[C]([C])[C]([C])[C];157.1006:[c]([c]c([c]O[C])O[C])[C][N][C];169.1009:[C]([C])[N][C][c][c]c([c]O[C])O[C];171.1155:[C]([C])[N][C][c][c]c([c]O[C])O[C];173.1311:[c]1[c]c([c][c][c]1)[C]([C][C][N])[C]([C])[C];175.1114:[c]1[c]c([c][c]c1O[C]([C])[C])[C][C][C];181.1022:[c]1[c]c([c]c(c1O[C])O[C])[C][N][C];182.1066:[c]1[c]c([c]c(c1O[C])O[C])[C][N][C];183.1159:[C]([C])[N][C][c][c]c(c([c])O[C])O[C];193.1025:[c]1[c]c([c]c(c1O[C])O[C])[C][N][C][C];194.1061:[c]1[c]c([c]c(c1O[C])O[C])[C][N][C][C];195.1158:[c]1[c]c([c]c(c1O[C])O[C])[C][N][C][C];199.1479:[c]1[c]c([c][c][c]1)[C]([C][C][N][C][c])[C]([C])[C];208.1232:[c]1[c]c([c]c(c1O[C])O[C])[C][N][C][C][C];209.1315:[c]1[c]c([c]c(c1O[C])O[C])[C][N][C][C][C];222.1424:[C]([C][C][C]([C])[C])[N][C][c][c]c([c]O[C])O[C];223.1487:[C]([C][C][C]([C])[C])[N][C][c][c]c([c]O[C])O[C];233.1295:[c]1[c]c([c]c(c1O[C])O[C])[C][N][C][C][C][C][C];251.1804:[c]1[c]c([c]c(c1O[C])O[C])[C][N][C][C][C][C]([C])[C];272.1689:[c][c]c([c][c])[C][C][C][N][C]c1[c][c]c(c([c]1)O[C])O[C];275.1795:[c]1[c]c([c]c(c1O[C])O[C])[C][N][C][C][C]([C]([C])[C])[c][c];281.1881:[c][c]c([c][c])[C]([C][C][N][C]c1[c][c][c]c([c]1)O[C])[C]([C])[C];293.1892:[c]1[c]c([c][c][c]1)[C]([C][C][N][C]c2[c][c][c]c([c]2)O[C])[C]([C])[C];352.2318:[c]1[c]c([c][c]c1O[C]([C])[C])[C]([C][C][N][C]c2[c][c][c]c([c]2)O[C])[C]([C])[C];369.2408:[c]1[c]c([c][c]c1O[C]([C])[C])[C]([C][C][N][C]c2[c][c]c(c([c]2)O[C])O[C])[C][C];370.2466:[c]1[c]c([c][c]c1O[C]([C])[C])[C]([C][C][N][C]c2[c][c]c(c([c]2)O[C])O[C])[C][C] 385.26169398 CNP0373523 C24H35NO3 55.0545:[C4H8-H]+;93.0697:[C7H10-H]+;95.0854:[C7H10]+H+;97.0653:[C6H9O]+;100.0762:[C5H7NO+2H]+H+;105.0694:[C8H11-2H]+;107.0849:[C8H11]+;109.0632:[C7H10O-H]+;109.1011:[C8H13]+;119.0848:[C9H12-H]+;121.0638:[C8H8O]+H+;123.0806:[C8H8O+2H]+H+;131.0853:[C10H12-H]+;144.0905:[C11H14-2H]+;157.1006:[C8H12NO2+2H]+H+;169.1009:[C9H14NO2]+H+;171.1155:[C9H14NO2+2H]+H+;173.1311:[C12H17N-2H]+;175.1114:[C12H16O-H]+;181.1022:[C10H14NO2]+H+;182.1066:[C10H14NO2+H]+H+;183.1159:[C10H15NO2+H]+H+;193.1025:[C11H16NO2-H]+;194.1061:[C11H16NO2]+;195.1158:[C11H16NO2]+H+;199.1479:[C14H19N-2H]+;208.1232:[C12H17NO2]+H+;209.1315:[C12H17NO2+H]+H+;222.1424:[C13H22NO2-2H]+;223.1487:[C13H22NO2-H]+;233.1295:[C14H21NO2-2H]+;251.1804:[C15H24NO2]+H+;272.1689:[C17H21NO2]+H+;275.1795:[C17H25NO2]+;281.1881:[C19H24NO-H]+;293.1892:[C20H25NO-2H]+;352.2318:[C23H31NO2-H]+;369.2408:[C23H32NO3-H]+;370.2466:[C23H32NO3]+ UHFFFAOYSA AKKNPBZYGGQDLY 941.6667276290124 55.0545_125.5;93.0697_253.6;95.0854_123.0;97.0653_184.4;100.0762_197.2;105.0694_333.0;107.0849_105.0;109.0632_123.0;109.1011_128.1;119.0848_189.6;121.0638_105.0;123.0806_135.8;131.0853_176.7;144.0905_184.4;157.1006_537.9;169.1009_220.3;171.1155_153.7;173.1311_105.0;175.1114_151.1;181.1022_133.2;182.1066_133.2;183.1159_409.8;193.1025_130.6;194.1061_151.1;195.1158_143.4;199.1479_281.8;208.1232_151.1;209.1315_166.5;222.1424_112.7;223.1487_197.2;233.1295_130.6;251.1804_125.5;272.1689_125.5;275.1795_251.0;281.1881_125.5;293.1892_281.8;352.2318_307.4;369.2408_999.0;370.2466_281.8 39 50 649 649_CNP0373523 0.8372445278348813 0.6837658589117814 InChI=1S/C19H35N3O5/c1-8-14(2)17(21(5)15(3)24)18(25)22(6)16(19(26)27-7)11-9-10-12-20(4)13-23/h13-14,16-17H,8-12H2,1-7H3 753.0;653.0;710.0;348.0;348.0;665.0;865.0;753.0;460.0;653.0;843.0;610.0;405.0;405.0;305.0;305.0;853.0;765.0;665.0;665.0;610.0;1248.0;653.0;305.0 2 55.0545:[C]([C][C])[C];97.0653:[C]([C])[C]([C])[C][C]=O;100.0762:[C]([C])[C]N([C])[C]=O;131.0853:[C]([C])[C](C(=O)O[C])[N][C];144.0905:[C][C][C][C](C(=O)O[C])[N][C];157.1006:[C]([C][C][C](C(=O)O[C])[N][C])[C];169.1009:[C]([C])[C]([C])[C]([C]=O)N([C])C([C])=O;171.1155:[C]([C])[C]([C])[C]([C]=O)N([C])C([C])=O;173.1311:[C]([C])[C](C([N][C])=O)N([C])C([C])=O;181.1022:[C]([C][C][C]([C]=O)[N][C])[C]N([C])[C]=O;182.1066:[C]([C][C][C]([C]=O)[N][C])[C]N([C])[C]=O;183.1159:[C]([C][C][C]([C]=O)[N][C])[C]N([C])[C]=O;185.1305:[C]([C])[C]([C])[C](C([N][C])=O)[N]C([C])=O;197.1336:[C]([C][C][C](C(=O)O[C])[N][C])[C]N([C])[C];199.1123:[C]([C])[C]([C])[C]C(N([C])[C]C(=O)O[C])=O;199.1479:[C]([C])[C]([C])[C](C([N][C])=O)N([C])C([C])=O;227.1434:[C]([C])[C]([C])[C]C(N([C])[C]([C][C])C(=O)O[C])=O;272.1689:[C]([C])[C]([C])[C](C(N([C])[C]C(=O)O[C])=O)N([C])C([C])=O;281.1881:[C]([C])[C]([C])[C]C(N([C])[C]([C][C][C][C]N([C])[C]=O)[C]=O)=O;293.1892:[C]([C])[C]([C])[C](C(N([C])[C]([C][C][C][C])[C]=O)=O)N([C])C([C])=O;352.2318:[C]([C])[C]([C])[C](C(N([C])[C]([C][C][C][C]N([C])[C]=O)[C]=O)=O)N([C])C([C])=O;368.2555:[C]([C])[C]([C])[C](C(N([C])[C]([C][C][C][C]N([C])[C])C(=O)O[C])=O)N([C])C([C])=O;369.2408:[C]([C])[C]([C])[C](C(N([C])[C]([C][C][C][C][N][C]=O)C(=O)O[C])=O)N([C])C([C])=O;370.2466:[C]([C])[C]([C])[C](C(N([C])[C]([C][C][C][C][N][C]=O)C(=O)O[C])=O)N([C])C([C])=O 385.25767122 CNP0289486 C19H35N3O5 55.0545:[C4H8-H]+;97.0653:[C6H10O-H]+;100.0762:[C5H10NO]+;131.0853:[C6H11NO2+H]+H+;144.0905:[C7H13NO2]+H+;157.1006:[C8H15NO2]+;169.1009:[C9H16NO2-H]+;171.1155:[C9H16NO2]+H+;173.1311:[C8H14N2O2+2H]+H+;181.1022:[C9H14N2O2-H]+;182.1066:[C9H14N2O2]+;183.1159:[C9H14N2O2]+H+;185.1305:[C9H16N2O2]+H+;197.1336:[C10H19N2O2-2H]+;199.1123:[C10H17NO3]+;199.1479:[C10H19N2O2]+;227.1434:[C12H21NO3]+;272.1689:[C13H23N2O4]+H+;281.1881:[C15H24N2O3]+H+;293.1892:[C16H27N2O3-2H]+;352.2318:[C18H31N3O4-H]+;368.2555:[C19H35N3O4-H]+;369.2408:[C18H32N3O5-H]+;370.2466:[C18H32N3O5]+ UHFFFAOYSA SUWOVLGVRJURGG 935.4177523429788 55.0545_125.5;97.0653_184.4;100.0762_197.2;131.0853_176.7;144.0905_184.4;157.1006_537.9;169.1009_220.3;171.1155_153.7;173.1311_105.0;181.1022_133.2;182.1066_133.2;183.1159_409.8;185.1305_140.9;197.1336_158.8;199.1123_130.6;199.1479_281.8;227.1434_333.0;272.1689_125.5;281.1881_125.5;293.1892_281.8;352.2318_307.4;368.2555_281.8;369.2408_999.0;370.2466_281.8 24 50 649 649_CNP0289486 0.864337250887158 0.6784623013155537 InChI=1S/C24H35NO3/c1-5-25-12-22(4)8-6-9-24-17(22)11-16(20(24)25)23-10-7-15(18(27)19(23)24)13(2)21(23)28-14(3)26/h15-21,27H,2,5-12H2,1,3-4H3 1349.0;1492.0;1392.0;1392.0;1349.0;1449.0;1392.0;1492.0;1349.0;1170.0;1492.0;1201.0;1492.0;808.0;1256.0;708.0;360.0;448.0;348.0;696.0 2 55.0545:[C]([C])([C])[C];93.0697:[C]1[C][C][C][C][C]1[C];95.0854:[C]1[C][C][C][C][C]1[C];97.0653:[C][C][C]([C]=[C])[C][O];107.0849:[C]1[C][C][C][C]C1([C])[C];109.0632:[C][C][C]([C]=[C])[C]([C])[O];109.1011:[C]1[C][C][C][C]C1([C])[C];133.0648:[C]1[C][C]2C(=[C])[C][C]1[C][C]2[O];194.1061:[C]1[C][C]2C(=[C])[C]([C]1[C][C]2[O])OC([C])=O;233.1295:[C]1[C][C]2C(=[C])[C](C13[C][C][C][C]3[C]2[O])OC([C])=O;275.1795:[C]([C])N1[C]C2([C])[C][C][C][C]3[C]2[C][C]([C]31)[C][C]OC([C])=O;281.1881:[C]1[C][C]C23[C]([C][C]([C]2)C45[C][C][C](C(=[C])[C]4)[C]([C]53)[O])C1([C])[C];293.1892:[C]([C])N([C])[C][C]([C])C12[C][C][C](C(=[C])[C]1OC([C])=O)[C]([C]2)[O];333.2214:[C]1[C][C]C23[C]4[C][C]([C]2[N][C]C14[C])C5([C][C][C][C]([C]53)[O])[C]OC([C])=O;334.2264:[C]([C])N1[C]C([C])([C])[C]2[C][C]3[C]1C2([C][C])[C]([C][O])C3([C])[C]OC([C])=O;351.2325:[C]1[C][C]C23[C]4[C][C]([C]2N([C])[C]C14[C])C56[C][C][C](C(=[C])[C]5OC([C])=O)[C][C]63;352.2318:[C]1[C][C]C23[C]4[C][C]([C]2N([C])[C]C14[C])C56[C][C][C](C(=[C])[C]5OC([C])=O)[C][C]63;368.2555:[C]([C])N1[C]C2([C])[C][C][C]C34[C]2[C][C]([C]31)C56[C][C][C](C(=[C])[C]5OC([C])=O)[C][C]64;369.2408:[C]1[C][C]C23[C]4[C][C]([C]2N([C])[C]C14[C])C56[C][C][C](C(=[C])[C]5OC([C])=O)[C]([C]63)[O];370.2466:[C]1[C][C]C23[C]4[C][C]([C]2N([C])[C]C14[C])C56[C][C][C](C(=[C])[C]5OC([C])=O)[C]([C]63)[O] 385.26169398 CNP0425105 C24H35NO3 55.0545:[C4H7]+;93.0697:[C7H10-H]+;95.0854:[C7H10]+H+;97.0653:[C6H9O]+;107.0849:[C8H12-H]+;109.0632:[C7H10O-H]+;109.1011:[C8H12]+H+;133.0648:[C9H11O-2H]+;194.1061:[C11H14O3]+;233.1295:[C14H16O3]+H+;275.1795:[C17H25NO2]+;281.1881:[C20H27O-2H]+;293.1892:[C17H25NO3+H]+H+;333.2214:[C20H28NO3+2H]+H+;334.2264:[C20H30NO3+H]+H+;351.2325:[C23H30NO2-H]+;352.2318:[C23H30NO2]+;368.2555:[C24H33NO2]+H+;369.2408:[C23H32NO3-H]+;370.2466:[C23H32NO3]+ UHFFFAOYSA LPAZXQNTRPJKHU 928.162283440246 55.0545_125.5;93.0697_253.6;95.0854_123.0;97.0653_184.4;107.0849_105.0;109.0632_123.0;109.1011_128.1;133.0648_140.9;194.1061_151.1;233.1295_130.6;275.1795_251.0;281.1881_125.5;293.1892_281.8;333.2214_563.5;334.2264_120.4;351.2325_947.8;352.2318_307.4;368.2555_281.8;369.2408_999.0;370.2466_281.8 20 50 649 649_CNP0425105 0.8560810877521113 0.6780651299677356 InChI=1S/C24H35NO3/c1-5-25-12-22(4)8-6-9-24-18(22)16(20(24)25)11-23-10-7-15(17(27)19(23)24)13(2)21(23)28-14(3)26/h15-21,27H,2,5-12H2,1,3-4H3 1349.0;1492.0;1392.0;1392.0;1449.0;1449.0;1392.0;1492.0;1349.0;1170.0;1492.0;1201.0;1492.0;808.0;1256.0;708.0;360.0;448.0;348.0;696.0 2 55.0545:[C]([C])([C])[C];93.0697:[C]1[C][C][C][C][C]1[C];95.0854:[C]1[C][C][C][C][C]1[C];97.0653:[C][C][C]([C]=[C])[C][O];107.0849:[C]1[C][C][C][C]C1([C])[C];109.0632:[C][C][C]([C]=[C])[C]([C])[O];109.1011:[C]1[C][C][C][C]C1([C])[C];133.0648:[C]1[C][C]2C(=[C])[C][C]1[C][C]2[O];194.1061:[C]1[C][C]2C(=[C])[C]([C]1[C][C]2[O])OC([C])=O;233.1295:[C]1[C][C]2C(=[C])[C](C1([C][C][C])[C][C]2[O])OC([C])=O;275.1795:[C]([C])N1[C]C2([C])[C][C][C][C]3[C]2[C]([C][C][C]OC([C])=O)[C]31;281.1881:[C]1[C][C]C23[C]([C]([C]C45[C][C][C](C(=[C])[C]4)[C]([C]52)[O])[C]3)C1([C])[C];293.1892:[C]([C])N([C])[C][C][C]C12[C][C][C](C(=[C])[C]1OC([C])=O)[C]([C]2)[O];333.2214:[C]1[C][C]C23[C]4[C]([C]C5([C][C][C][C]([C]52)[O])[C]OC([C])=O)[C]3[N][C]C14[C];334.2264:[C]([C])N1[C]C([C])([C])[C]2[C]3[C]C([C])([C]([C][O])C2([C][C])[C]31)[C]OC([C])=O;351.2325:[C]1[C][C]C23[C]4[C]([C]C56[C][C][C](C(=[C])[C]5OC([C])=O)[C][C]62)[C]3N([C])[C]C14[C];352.2318:[C]1[C][C]C23[C]4[C]([C]C56[C][C][C](C(=[C])[C]5OC([C])=O)[C][C]62)[C]3N([C])[C]C14[C];368.2555:[C]([C])N1[C]C2([C])[C][C][C]C34[C]2[C]([C]C56[C][C][C](C(=[C])[C]5OC([C])=O)[C][C]63)[C]41;369.2408:[C]1[C][C]C23[C]4[C]([C]C56[C][C][C](C(=[C])[C]5OC([C])=O)[C]([C]62)[O])[C]3N([C])[C]C14[C];370.2466:[C]1[C][C]C23[C]4[C]([C]C56[C][C][C](C(=[C])[C]5OC([C])=O)[C]([C]62)[O])[C]3N([C])[C]C14[C] 385.26169398 CNP0256027 C24H35NO3 55.0545:[C4H7]+;93.0697:[C7H10-H]+;95.0854:[C7H10]+H+;97.0653:[C6H9O]+;107.0849:[C8H12-H]+;109.0632:[C7H10O-H]+;109.1011:[C8H12]+H+;133.0648:[C9H11O-2H]+;194.1061:[C11H14O3]+;233.1295:[C14H18O3-H]+;275.1795:[C17H25NO2]+;281.1881:[C20H27O-2H]+;293.1892:[C17H25NO3+H]+H+;333.2214:[C20H28NO3+2H]+H+;334.2264:[C20H30NO3+H]+H+;351.2325:[C23H30NO2-H]+;352.2318:[C23H30NO2]+;368.2555:[C24H33NO2]+H+;369.2408:[C23H32NO3-H]+;370.2466:[C23H32NO3]+ UHFFFAOYSA CYXHAGXGFVRAOH 927.6189379007916 55.0545_125.5;93.0697_253.6;95.0854_123.0;97.0653_184.4;107.0849_105.0;109.0632_123.0;109.1011_128.1;133.0648_140.9;194.1061_151.1;233.1295_130.6;275.1795_251.0;281.1881_125.5;293.1892_281.8;333.2214_563.5;334.2264_120.4;351.2325_947.8;352.2318_307.4;368.2555_281.8;369.2408_999.0;370.2466_281.8 20 50 649 649_CNP0256027 0.8590284169463197 0.6535968484177659 InChI=1S/C22H32N4O2/c1-15(2)20-12-18(16(3)11-19(20)14-24-9-10-27-4)13-21-25-26-22(28-21)17-5-7-23-8-6-17/h5-8,11,15,18-20,24H,9-10,12-14H2,1-4H3/p+1 796.0;2052.0;1201.0;2152.0;796.0;1244.0;1456.0;1044.0;1456.0;2152.0;1934.0;2252.0;1918.0;2252.0;2152.0;2052.0;2182.0;2252.0;2048.0;1948.0;1804.0;1704.0;2282.0;1704.0;908.0;1731.0;1991.0;1244.0;2020.0;2120.0;460.0;1586.0;448.0;348.0 2 55.0545:[C]([C])([C])[C];93.0697:C([C])(=[C])[C]([C])[C][c];95.0854:[C]([C])([C])[C]([C])[C][C];97.0653:C([C])(=[C])[C][C][c]o;100.0762:[C]([C][N][C][C])O[C];107.0849:[C]([C])([C])[C][C][C]=[C][C];109.0632:[c]1[c]c([c][c][n+]1)-[c]o;109.1011:[C]([C])([C])[C][C][C]=[C][C];121.0638:[c]1[c]c([c][c][n+]1)-[c]n[n];123.0806:C([C])(=[C])[C]([C])[C][c]n[n];133.0648:[c]1[c]c([c][c][n+]1)-[c]nn[c];175.1114:[C]([C])([C])[C][C][C]([C][c]n[n])C([C])=[C];177.1119:[c]1[c]c([c][c][n+]1)-c([n])o[c][C][C][C];194.1061:[C]([C][N][C][C][C]=C([C])[C][C][c]o)O[C];195.1158:[C]([C][N][C][C][C]=C([C])[C][C][c]o)O[C];197.1336:[C]([C][N][C][C][C]=C([C])[C][C][c]o)O[C];199.1123:[c]1[c]c([c][c][n+]1)-[c]nn[c][C][C]C([C])=[C];199.1479:[C]([C][N][C][C][C]=C([C])[C][C][c]o)O[C];208.1232:[C]([C][N][C][C][C]=C([C])[C][C]c([n])o)O[C];209.1315:[C]([C][N][C][C][C]=C([C])[C][C]c([n])o)O[C];222.1424:[C]([C][N][C][C]1[C]=C([C])[C]([C][C]1)[C][c]o)O[C];223.1487:[C]([C][N][C][C]1[C]=C([C])[C]([C][C]1)[C][c]o)O[C];227.1434:[c]1[c]c([c][c][n+]1)-[c]nn[c][C][C][C][C][C]([C])[C];251.1804:[C]([C][N][C][C]1[C]=C([C])[C]([C][C]1[C][C])[C][c]o)O[C];272.1689:[C][C][N][C][C]1[C]=C([C])[C]([C][C]1[C]([C])[C])[C]c2nn[c]o2;281.1881:[c]1[c]c([c][c][n+]1)-[c]o[c][C][C]2[C][C]([C]([C])[C])[C]([C]=C2[C])[C];293.1892:[c]1[c]c([c][c][n+]1)-[c]nn[c][C][C]2[C][C]([C]([C])[C])[C]([C]=C2[C])[C];333.2214:[c]1[c]c([c][c][n+]1)-c2nnc([C][C][C][C]([C][C])[C][C][N][C][C]O[C])o2;334.2264:[c]([c][c]-c1nnc([C][C][C][C]([C]([C])[C])[C][C][N][C][C]O[C])o1)[n+][c];335.2378:[c]([c][c]-c1nnc([C][C][C][C]([C]([C])[C])[C][C][N][C][C]O[C])o1)[n+][c];352.2318:[c]1[c]c([c][c][n+]1)-c2nnc([C][C]3[C][C]([C]([C])[C])[C]([C]=C3[C])[C][N][C][C])o2;368.2555:[c]1[c]c([c][c][n+]1)-[c]nn[c][C][C]2[C][C]([C]([C])[C])[C]([C]=C2[C])[C][N][C][C]O[C];369.2408:[c]1[c]c([c][c][n+]1)-c2nnc([C][C]3[C][C]([C][C])[C]([C]=C3[C])[C][N][C][C]O[C])o2;370.2466:[c]1[c]c([c][c][n+]1)-c2nnc([C][C]3[C][C]([C][C])[C]([C]=C3[C])[C][N][C][C]O[C])o2 385.25980271609 CNP0142376 C22H33N4O2+ 55.0545:[C4H8-H]+;93.0697:[C7H9]+;95.0854:[C7H13-2H]+;97.0653:[C6H7O+H]+H+;100.0762:[C5H11NO-H]+;107.0849:[C8H13-2H]+;109.0632:[C6H5NO+H]+H+;109.1011:[C8H13]+;121.0638:[C6H5N3+H]+H+;123.0806:[C7H9N2+H]+H+;133.0648:[C7H5N3+H]+H+;175.1114:[C11H17N2-2H]+;177.1119:[C10H10N2O+2H]+H+;194.1061:[C11H18NO2-2H]+;195.1158:[C11H18NO2-H]+;197.1336:[C11H18NO2]+H+;199.1123:[C12H12N3]+H+;199.1479:[C11H18NO2+2H]+H+;208.1232:[C11H18N2O2-2H]+;209.1315:[C11H18N2O2-H]+;222.1424:[C13H21NO2-H]+;223.1487:[C13H21NO2]+;227.1434:[C14H18N3-H]+;251.1804:[C15H25NO2]+;272.1689:[C16H24N3O-2H]+;281.1881:[C19H25NO-2H]+;293.1892:[C19H25N3-2H]+;333.2214:[C18H26N4O2+2H]+H+;334.2264:[C18H28N4O2+H]+H+;335.2378:[C18H28N4O2+2H]+H+;352.2318:[C21H29N4O-H]+;368.2555:[C22H33N4O-H]+;369.2408:[C21H30N4O2-H]+;370.2466:[C21H30N4O2]+ UHFFFAOYSA KJIYPLSCUPSHPA 894.145396288763 55.0545_125.5;93.0697_253.6;95.0854_123.0;97.0653_184.4;100.0762_197.2;107.0849_105.0;109.0632_123.0;109.1011_128.1;121.0638_105.0;123.0806_135.8;133.0648_140.9;175.1114_151.1;177.1119_128.1;194.1061_151.1;195.1158_143.4;197.1336_158.8;199.1123_130.6;199.1479_281.8;208.1232_151.1;209.1315_166.5;222.1424_112.7;223.1487_197.2;227.1434_333.0;251.1804_125.5;272.1689_125.5;281.1881_125.5;293.1892_281.8;333.2214_563.5;334.2264_120.4;335.2378_115.3;352.2318_307.4;368.2555_281.8;369.2408_999.0;370.2466_281.8 34 50 649 649_CNP0142376 0.8179550874571732 0.5664876923541262 InChI=1S/C20H31N7O/c1-24(2)19-18-20(22-13-21-19)27(14-23-18)12-17(28)25(3)11-15-7-6-10-26-9-5-4-8-16(15)26/h13-16H,4-12H2,1-3H3 753.0;1731.0;1674.0;1774.0;1225.0;1201.0;1101.0;1631.0;1439.0;1731.0;1630.0;1226.0;1549.0;1158.0;1774.0;1248.0;843.0;405.0;305.0;348.0;1531.0;1631.0;1731.0;1631.0 2 55.0545:[C]([C][C])[C];97.0653:n([c][n])[c]N([C])[C];100.0762:[C][C]N([C])C([C])=O;109.0632:c1([c][c]n[c]n1)[N][C];121.0638:c1([c][c]n[c]n1)N([C])[C];123.0806:[C]1[C][C][N][C][C]1[C][N][C];133.0648:[c](c1[c]n([C])[c]n1)N([C])[C];177.1119:c1(c2c(n[c]n1)n([C])[c]n2)N([C])[C];193.1025:C([C]n1[c]nc([c]N([C])[C])[c]1)([N][C])=O;194.1061:C([C]n1[c]nc([c]N([C])[C])[c]1)([N][C])=O;195.1158:C([C]n1[c]nc([c]N([C])[C])[c]1)([N][C])=O;208.1232:C([C]n1[c]nc(c([n])N([C])[C])[c]1)([N][C])=O;209.1315:C([C]n1[c]nc(c([n])N([C])[C])[c]1)([N][C])=O;222.1424:C([C]n1[c]nc(c([n])N([C])[C])[c]1)(N([C])[C])=O;223.1487:C([C]n1[c]nc(c([n])N([C])[C])[c]1)(N([C])[C])=O;233.1295:[C]([C])[C]N([C])C([C]n1[c]nc2[c]n[c]nc21)=O;251.1804:[C]1[C][C][C]2[C]([C][C][C]N2[C]1)[C][N]C([C]n[c][n])=O;272.1689:[C]([C])[C][C]N([C])[C][C]n1[c]nc2c(n[c]nc21)N([C])[C];275.1795:[C]1[C][C][C]2[C]([C][C][C]N2[C]1)[C][N]C([C]n3[c]n[c][c]3)=O;333.2214:[C]([C][C][N][C])[C][C]N([C])C([C]n1[c]nc2c(n[c]nc21)N([C])[C])=O;352.2318:[C]1[C][C][C]2[C]([C][C][C]N2[C]1)[C]N([C])[C][C]n3[c]nc4c(n[c]nc43)[N][C];368.2555:[C]1[C][C][C]2[C]([C][C][C]N2[C]1)[C]N([C])[C][C]n3[c]nc4c(n[c]nc43)N([C])[C];369.2408:[C]1[C][C][C]2[C]([C][C][C]N2[C]1)[C]N([C])C([C]n3[c]nc4c(n[c]nc43)[N][C])=O;370.2466:[C]1[C][C][C]2[C]([C][C][C]N2[C]1)[C]N([C])C([C]n3[c]nc4c(n[c]nc43)[N][C])=O 385.2590086120001 CNP0414198 C20H31N7O 55.0545:[C4H8-H]+;97.0653:[C4H7N3]+;100.0762:[C5H8NO+H]+H+;109.0632:[C5H4N3+2H]+H+;121.0638:[C6H7N3]+;123.0806:[C7H13N2-2H]+;133.0648:[C7H9N3-2H]+;177.1119:[C8H10N5]+H+;193.1025:[C9H12N4O]+H+;194.1061:[C9H12N4O+H]+H+;195.1158:[C9H12N4O+2H]+H+;208.1232:[C9H12N5O+H]+H+;209.1315:[C9H12N5O+2H]+H+;222.1424:[C10H14N5O+H]+H+;223.1487:[C10H14N5O+2H]+H+;233.1295:[C11H12N5O+2H]+H+;251.1804:[C13H21N4O+H]+H+;272.1689:[C14H20N6]+;275.1795:[C15H21N4O+H]+H+;333.2214:[C16H24N7O+2H]+H+;352.2318:[C19H28N7-2H]+;368.2555:[C20H31N7-H]+;369.2408:[C19H28N7O-H]+;370.2466:[C19H28N7O]+ UHFFFAOYSA LYXUJOUKNOKHGK 774.9767511867318 55.0545_125.5;97.0653_184.4;100.0762_197.2;109.0632_123.0;121.0638_105.0;123.0806_135.8;133.0648_140.9;177.1119_128.1;193.1025_130.6;194.1061_151.1;195.1158_143.4;208.1232_151.1;209.1315_166.5;222.1424_112.7;223.1487_197.2;233.1295_130.6;251.1804_125.5;272.1689_125.5;275.1795_251.0;333.2214_563.5;352.2318_307.4;368.2555_281.8;369.2408_999.0;370.2466_281.8 24 50 649 649_CNP0414198 0.7717434941378248 0.5020459543922623 InChI=1S/C24H35NO3/c1-15-17-5-6-19-23(13-17,20(15)28-16(2)26)10-7-18-22(3)8-4-9-24(18,19)21-25(14-22)11-12-27-21/h17-21H,1,4-14H2,2-3H3 1349.0;1492.0;1392.0;1361.0;1349.0;1449.0;1349.0;1492.0;1056.0;1392.0;1492.0;1256.0;1256.0;1268.0;820.0;448.0;348.0;1539.0;1144.0 2 55.0545:[C]([C])([C])[C];93.0697:[C]([C][C]([C])[C]=[C])[C];95.0854:[C]([C][C]([C])[C]=[C])[C];100.0762:[C]([C][N][C][C][C])[O];107.0849:[C]1[C][C][C][C]C1([C])[C];109.1011:[C]1[C][C][C][C]C1([C])[C];119.0848:[C]1[C][C]2[C][C]([C]1)[C]C2=[C];131.0853:[C]1[C][C]2[C]C([C])([C]1)[C]C2=[C];133.0648:[C]1[C][C]2[C][C]([C]1)[C](C2=[C])[O];175.1114:[C]1[C][C]2[C]C([C])([C]1)[C](C2=[C])O[C][C];177.1119:[C]1[C][C][C]2[C]([C])[C]1[C]N3[C][C]O[C]23;272.1689:[C]1[C][C]2[C]C3([C][C][C]([C]([C])[C])[C][C]13)[C](C2=[C])OC([C])=O;293.1892:[C]1[C][C][C]2[C]([C][C][C][C]OC([C])=O)C1([C])[C]N3[C][C]O[C]23;333.2214:[C]([C])C12[C]([C][C]C([C])([C]1[C])[C]OC([C])=O)C([C])([C])[C]N3[C][C]O[C]23;334.2264:[C]([C])C12[C]([C][C]C([C])([C]1[C])[C]OC([C])=O)C([C])([C])[C]N3[C][C]O[C]23;352.2318:[C]1[C][C]2[C]C3([C][C][C]4C5([C])[C][C][C]C4([C]13)[C]N([C][C])[C]5)[C](C2=[C])O[C]=O;368.2555:[C]1[C][C]2[C]C3([C][C][C]4C5([C])[C][C][C]C4([C]13)[C]N([C][C])[C]5)[C](C2=[C])OC([C])=O;369.2408:[C]1[C][C]2[C]C3([C][C][C]4C5([C])[C][C][C]C4([C]13)[C]6N([C][C]O6)[C]5)[C](C2=[C])O[C]=O;370.2466:[C]1[C][C]2[C]C3([C][C][C]4C5([C])[C][C][C]C4([C]13)[C]6N([C][C]O6)[C]5)[C](C2=[C])O[C]=O 385.26169398 CNP0357270 C24H35NO3 55.0545:[C4H7]+;93.0697:[C7H10-H]+;95.0854:[C7H10]+H+;100.0762:[C5H9NO]+H+;107.0849:[C8H12-H]+;109.1011:[C8H12]+H+;119.0848:[C9H11]+;131.0853:[C10H13-2H]+;133.0648:[C9H11O-2H]+;175.1114:[C12H16O-H]+;177.1119:[C11H16NO-H]+;272.1689:[C18H24O2]+;293.1892:[C17H25NO3+H]+H+;333.2214:[C20H30NO3]+H+;334.2264:[C20H30NO3+H]+H+;352.2318:[C23H32NO2-2H]+;368.2555:[C24H35NO2-H]+;369.2408:[C23H32NO3-H]+;370.2466:[C23H32NO3]+ UHFFFAOYSA YHPDTHOCMSACJY 686.8179978712359 55.0545_125.5;93.0697_253.6;95.0854_123.0;100.0762_197.2;107.0849_105.0;109.1011_128.1;119.0848_189.6;131.0853_176.7;133.0648_140.9;175.1114_151.1;177.1119_128.1;272.1689_125.5;293.1892_281.8;333.2214_563.5;334.2264_120.4;352.2318_307.4;368.2555_281.8;369.2408_999.0;370.2466_281.8 19 50 649 649_CNP0357270 0.7650072785176284 0.4532599113949274 InChI=1S/C21H38O6/c1-2-3-12-19(24)20(25)13-9-11-17(15-18(23)16-22)10-7-5-4-6-8-14-21(26)27/h9,11,13,18-20,22-25H,2-8,10,12,14-16H2,1H3,(H,26,27)/p-1 448.0;796.0;348.0;808.0;696.0;908.0;808.0;448.0;360.0 2 55.0545:[C]([C])[C][C];97.0653:[C][C][C][C][C][C]=O;123.0806:[C]([C])[C][C][C][C]([C]=[C])[O];281.1881:[C]([C][C][C][C]C(=O)[O-])[C][C][C]=[C][C]=[C][C]([C]([C][C])[O])[O];334.2264:[C]([C])[C][C][C]([C]([C]=[C][C]=C([C][C][C][C][C][C][C]C(=O)[O-])[C][C])[O])[O];352.2318:[C]([C])[C][C][C]([C]([C]=[C][C]=C([C][C][C][C][C][C][C]C(=O)[O-])[C][C][O])[O])[O];368.2555:[C]([C])[C][C][C]([C]([C]=[C][C]=C([C][C][C][C][C][C][C]C(=O)[O-])[C][C]([C])[O])[O])[O];369.2408:[C]([C])[C][C]([C]([C]=[C][C]=C([C][C][C][C][C][C][C]C(=O)[O-])[C][C]([C][O])[O])[O])[O];370.2466:[C]([C])[C][C]([C]([C]=[C][C]=C([C][C][C][C][C][C][C]C(=O)[O-])[C][C]([C][O])[O])[O])[O] 385.25956248391 CNP0068840 C21H37O6- 55.0545:[C4H8-H]+;97.0653:[C6H10O-H]+;123.0806:[C8H13O-2H]+;281.1881:[C16H25O4]+;334.2264:[C20H31O4-H]+;352.2318:[C20H33O5-H]+;368.2555:[C21H35O5]+H+;369.2408:[C20H34O6-H]+;370.2466:[C20H34O6]+ UHFFFAOYSA VNDAARHBSHHHLS 620.0768318836508 55.0545_125.5;97.0653_184.4;123.0806_135.8;281.1881_125.5;334.2264_120.4;352.2318_307.4;368.2555_281.8;369.2408_999.0;370.2466_281.8 9 50 649 649_CNP0068840 0.8148131856444696 1.0 InChI=1S/C24H36O4/c1-6-16(2)19(25)27-20-21(3)12-8-18-22(4)10-7-11-23(5,28-26)17(22)9-13-24(18,20)15-14-21/h6,14-15,17-18,20,26H,7-13H2,1-5H3 1392.0;360.0;1392.0;1492.0;1392.0;1392.0;1256.0;1056.0;1056.0;1156.0;1256.0;1056.0;1256.0;942.0;1256.0;1256.0;796.0;1044.0;908.0;1244.0;706.0;1244.0;908.0;694.0;448.0;1392.0;989.0;460.0;146.0;246.0 2 81.0695:[C]([C])[C]([C])[C]=[C];83.0483:[C]([C])=C([C])[C]=O;83.0853:[C][C][C][C]([C])[C];93.0698:[C]([C][C])[C]([C])[C]=[C];95.0858:[C]([C][C])[C]([C])[C]=[C];96.0885:[C]([C])[C]([C])[C][C][C];107.0855:[C]1[C][C][C]([C])[C][C]1[C];109.1008:[C]1[C][C][C]([C])[C][C]1[C];119.0861:[C]1[C][C][C]2[C]=[C]C1([C])[C]2;121.1019:[C]1[C][C][C]2[C]=[C]C1([C])[C]2;131.0848:[C]1[C][C]C2([C])[C]=[C]C1([C])[C]2;133.0995:[C]1[C][C]C2([C])[C]=[C]C1([C])[C]2;145.1003:[C]1[C][C]C2([C][C])[C]=[C]C1([C])[C]2;151.1157:[C]1[C][C]C([C])([C]([C][C])[C]1[C])[O];199.1487:[C]1[C][C]2C([C])([C])[C][C][C]C32[C]=[C]C1([C])[C]3;229.1603:[C]([C])C1([C])[C][C][C]C23[C]=[C]C([C])([C][C][C]12)[C]3[O];245.1528:[C]([C])=C([C])C(=O)O[C]1C2([C])[C][C][C]C1([C][C])[C]=[C]2;271.1696:[C]1[C][C]2[C]([C])[C][C][C]C32[C]=[C]C1([C])[C]3OC(C([C])=[C])=O;272.1717:[C]1[C][C]C([C])([C]2[C][C]C34[C]=[C][C]([C][C][C]3C12[C])[C]4)O[O];283.17:[C]1[C][C]2C([C])([C])[C][C][C]C32[C]=[C]C1([C])[C]3OC(C([C])=[C])=O;285.1854:[C]1[C][C]C([C])([C]2[C][C]C34[C]=[C]C([C])([C][C][C]3C12[C])[C]4[O])[O];297.1848:[C]([C])C1([C])[C][C][C]C23[C]=[C]C([C])([C][C][C]12)[C]3OC(C([C])=[C])=O;298.1878:[C]1[C][C][C]([C])[C]2[C][C]C34[C]=[C]C([C])([C][C][C]3C12[C])[C]4O[C]=O;318.2318:[C]1[C][C]C([C])([C]2[C][C]C34[C]=[C]C([C])([C][C][C]3C12[C])[C]4O[C]=O)[O];335.236:[C]1[C][C]C([C])([C]2[C][C]C34[C]=[C]C([C])([C][C][C]3C12[C])[C]4O[C]=O)O[O];336.2405:[C]([C])=C([C])C(=O)O[C][C]1[C][C][C](C([C])([C])[C]1[C][C])C([C])([C][C])O[O];353.2469:[C]([C])=C([C])[C]O[C]1C2([C])[C][C][C]3C4([C])[C][C][C]C([C])([C]4[C][C]C31[C]=[C]2)[O];354.2507:[C]([C])=C([C])C(=O)O[C]1C2([C])[C][C][C]3C4([C])[C][C][C][C]([C])[C]4[C][C]C31[C]=[C]2;371.2571:[C]([C])=C([C])C(=O)O[C]1C2([C])[C][C][C]3C4([C])[C][C][C]C([C])([C]4[C][C]C31[C]=[C]2)[O];372.2594:[C]([C])=C([C])C(=O)O[C]1C2([C])[C][C][C]3C4([C])[C][C][C]C([C])([C]4[C][C]C31[C]=[C]2)[O] 388.261359632 CNP0172000 C24H36O4 81.0695:[C6H9]+;83.0483:[C5H7O]+;83.0853:[C6H10]+H+;93.0698:[C7H10-H]+;95.0858:[C7H10]+H+;96.0885:[C7H12]+;107.0855:[C8H13-2H]+;109.1008:[C8H13]+;119.0861:[C9H11]+;121.1019:[C9H11+H]+H+;131.0848:[C10H13-2H]+;133.0995:[C10H13]+;145.1003:[C11H15-2H]+;151.1157:[C10H16O-H]+;199.1487:[C15H21-2H]+;229.1603:[C16H23O-2H]+;245.1528:[C16H22O2-H]+;271.1696:[C18H23O2]+;272.1717:[C18H26O2-2H]+;283.17:[C19H25O2-2H]+;285.1854:[C19H27O2-2H]+;297.1848:[C20H27O2-2H]+;298.1878:[C20H28O2-2H]+;318.2318:[C20H27O3+2H]+H+;335.236:[C20H29O4+H]+H+;336.2405:[C20H31O4]+H+;353.2469:[C24H34O2-H]+;354.2507:[C24H35O2-H]+;371.2571:[C24H34O3]+H+;372.2594:[C24H34O3+H]+H+ UHFFFAOYSA GXCUIVKBCLAWCS 888.4742835362468 81.0695_54.8;83.0483_50.5;83.0853_60.2;93.0698_118.2;95.0858_128.9;96.0885_46.2;107.0855_58.0;109.1008_47.3;119.0861_72.0;121.1019_54.8;131.0848_69.8;133.0995_66.6;145.1003_65.5;151.1157_48.3;199.1487_52.6;229.1603_47.3;245.1528_118.2;271.1696_440.4;272.1717_98.8;283.17_51.6;285.1854_225.6;297.1848_171.9;298.1878_67.7;318.2318_68.7;335.236_709.0;336.2405_139.6;353.2469_999.0;354.2507_290.0;371.2571_204.1;372.2594_63.4 30 62 805 805_CNP0172000 0.9598867837900668 0.9197796578976764 InChI=1S/C22H33N3O3/c26-20-9-8-19(28-21(20)22(27)25-11-4-5-12-25)10-13-23-14-16-24(17-15-23)18-6-2-1-3-7-18/h1-3,6-7,19-21,26H,4-5,8-17H2/p+1 1213.0;1451.0;708.0;808.0;753.0;653.0;708.0;808.0;1058.0;1158.0;808.0;708.0;808.0;708.0;708.0;708.0;808.0;908.0;1101.0;808.0;908.0;958.0;665.0;765.0;853.0;753.0;970.0;1070.0;1015.0;1013.0;1144.0;970.0;970.0;1506.0;915.0;808.0;1406.0;1224.0;1280.0;1180.0;360.0;460.0 2 83.0483:[C][C][C]([C][C])[O];96.0885:[C]1[C][C]N([C]1)[C][C];128.0618:[C]1[C][C]N([C]1)C([C][O])=O;129.0694:[C]1[C][C]N([C]1)C([C][O])=O;130.0725:[C]1[C][C]O[C]([C]1[O])[C]=O;133.0995:[c]1[c][c][c]c([c]1)N([C])[C][C];142.0752:[C]1[C][C]N([C]1)C([C][C][O])=O;143.0855:[C]1[C][C]N([C]1)C([C][C][O])=O;145.1003:[C]1[C][C]([C][C][N+])O[C][C]1[O];151.1157:[c]1[c][c][c]c([c]1)[N][C][C][N+][C];154.0796:[C]1[C][C]N([C]1)C([C][C]([C])[O])=O;155.0856:[C]1[C][C]N([C]1)C([C][C]([C])[O])=O;157.1004:[C]1[C][C]N([C]1)C([C][C]([C])[O])=O;169.1006:[C]1[C][C]N([C]1)C([C][C]([C][C])[O])=O;170.1092:[C]1[C][C]N([C]1)C([C][C]([C][C])[O])=O;181.1005:[C]1[C][C]N([C]1)C([C]2[C][C][C][C]O2)=O;182.1069:[C]1[C][C]N([C]1)C([C]2[C][C][C][C]O2)=O;183.1164:[C]1[C][C]N([C]1)C([C]2[C][C][C][C]O2)=O;184.1243:[C]1[C][C]N([C]1)C([C]O[C]([C])[C][C])=O;196.1234:[C]1[C][C]N([C]1)C([C]2[C][C][C][C]([C])O2)=O;197.1314:[C]1[C][C]N([C]1)C([C]2[C][C][C][C]([C])O2)=O;199.1487:[C]1[C][C]([C][C][N+]([C][C])[C][C])O[C][C]1[O];209.1309:[C]1[C][C]N([C]1)C([C]2[C][C][C][C]([C][C])O2)=O;210.1383:[C]1[C][C]N([C]1)C([C]2[C][C][C][C]([C][C])O2)=O;211.1477:[C]1[C][C]([C][C][N+]2[C][C][N][C][C]2)O[C][C]1[O];212.1529:[C]1[C][C]([C][C][N+]2[C][C][N][C][C]2)O[C][C]1[O];223.1495:[C]1[C][C]N([C]1)C([C]2[C][C][C][C]([C][C][N+])O2)=O;225.1635:[C]1[C][C]N([C]1)C([C]2[C][C][C][C]([C][C][N+])O2)=O;229.1603:[C]1[C][C]([C][C][N+]([C][C])[C][C])O[C]([C]1[O])[C]=O;237.1627:[C]1[C][C]N([C]1)C([C]2[C][C][C][C]([C][C][N+][C])O2)=O;245.1528:[c]1[c][c][c]c([c]1)N2[C][C][N+]([C][C][C]([C])O[C])[C][C]2;251.1797:[C]1[C][C]N([C]1)C([C]2[C][C][C][C]([C][C][N+][C][C])O2)=O;252.187:[C]1[C][C]N([C]1)C([C]2[C][C][C][C]([C][C][N+][C][C])O2)=O;253.1599:[C]1[C][C]([C][C][N+][C][C])O[C]([C]1[O])C(N([C])[C][C])=O;255.1561:[C]1[C][C]([C][C][N+]2[C][C][N][C][C]2)O[C]([C]1[O])C([N])=O;271.1696:[c]1[c][c][c]c([c]1)N2[C][C][N+]([C][C][C]3[C][C][C][C]O3)[C][C]2;318.2318:[c]1[c][c][c]c([c]1)[N][C][C][N+][C][C][C]([C])O[C]C(N2[C][C][C][C]2)=O;336.2405:[C]1[C][C]N([C]1)C([C]2[C]([C][C][C]([C][C][N+]3[C][C]N([C][C]3)[c][c])O2)[O])=O;353.2469:[c]1[c][c][c]c([c]1)N2[C][C][N+]([C][C][C][C][C][C][C]C(N3[C][C][C][C]3)=O)[C][C]2;354.2507:[c]1[c][c][c]c([c]1)N2[C][C][N+]([C][C][C][C][C][C][C]C(N3[C][C][C][C]3)=O)[C][C]2;371.2571:[c]1[c][c][c]c([c]1)N2[C][C][N+]([C][C][C]3[C][C][C][C](C(N4[C][C][C][C]4)=O)O3)[C][C]2;372.2594:[c]1[c][c][c]c([c]1)N2[C][C][N+]([C][C][C]3[C][C][C][C](C(N4[C][C][C][C]4)=O)O3)[C][C]2 388.25946836809 CNP0345313 C22H34N3O3+ 83.0483:[C5H9O-2H]+;96.0885:[C6H9N]+H+;128.0618:[C6H9NO2]+H+;129.0694:[C6H9NO2+H]+H+;130.0725:[C6H8O3+H]+H+;133.0995:[C9H11N]+;142.0752:[C7H11NO2]+H+;143.0855:[C7H11NO2+H]+H+;145.1003:[C7H13NO2+H]+H+;151.1157:[C9H12N2+2H]+H+;154.0796:[C8H13NO2-H]+;155.0856:[C8H13NO2]+;157.1004:[C8H13NO2+H]+H+;169.1006:[C9H15NO2]+;170.1092:[C9H15NO2]+H+;181.1005:[C10H14NO2]+H+;182.1069:[C10H14NO2+H]+H+;183.1164:[C10H14NO2+2H]+H+;184.1243:[C10H16NO2+H]+H+;196.1234:[C11H16NO2+H]+H+;197.1314:[C11H16NO2+2H]+H+;199.1487:[C11H21NO2]+;209.1309:[C12H18NO2]+H+;210.1383:[C12H18NO2+H]+H+;211.1477:[C11H21N2O2-2H]+;212.1529:[C11H21N2O2-H]+;223.1495:[C12H19N2O2]+;225.1635:[C12H19N2O2+H]+H+;229.1603:[C12H21NO3+H]+H+;237.1627:[C13H21N2O2]+;245.1528:[C15H22N2O-H]+;251.1797:[C14H23N2O2]+;252.187:[C14H23N2O2]+H+;253.1599:[C13H23N2O3-2H]+;255.1561:[C12H21N3O3]+;271.1696:[C17H24N2O-H]+;318.2318:[C18H26N3O2+H]+H+;336.2405:[C18H30N3O3]+;353.2469:[C22H33N3O-2H]+;354.2507:[C22H33N3O-H]+;371.2571:[C22H32N3O2]+H+;372.2594:[C22H32N3O2+H]+H+ UHFFFAOYSA CUCDHIXIJLISOE 817.2005725618524 83.0483_50.5;96.0885_46.2;128.0618_85.9;129.0694_204.1;130.0725_74.1;133.0995_66.6;142.0752_43.0;143.0855_182.6;145.1003_65.5;151.1157_48.3;154.0796_45.1;155.0856_204.1;157.1004_171.9;169.1006_279.3;170.1092_171.9;181.1005_106.3;182.1069_50.5;183.1164_161.1;184.1243_66.6;196.1234_85.9;197.1314_83.8;199.1487_52.6;209.1309_92.4;210.1383_66.6;211.1477_333.0;212.1529_103.1;223.1495_51.6;225.1635_45.1;229.1603_47.3;237.1627_90.2;245.1528_118.2;251.1797_50.5;252.187_128.9;253.1599_247.1;255.1561_43.0;271.1696_440.4;318.2318_68.7;336.2405_139.6;353.2469_999.0;354.2507_290.0;371.2571_204.1;372.2594_63.4 42 62 805 805_CNP0345313 0.9025294865319903 0.8952146894277278 InChI=1S/C22H33N3O3/c1-3-18-16-24(15-17-4-9-23-10-5-17)11-6-20(18)14-21(26)25-12-7-19(8-13-25)22(27)28-2/h4-5,9-10,18-20H,3,6-8,11-16H2,1-2H3/p+1 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81.0695:[C]([C])[C]([C])[C][C];83.0483:[C][C][C][C][C]=O;83.0853:[C]([C])[C]([C])[C][C];95.0858:[C]([C])[C]([C])[C][C][C];96.0885:[C]([C])[C]([C])[C][C][C];109.1008:[C]([C])[C]([C])[C]([C][C])[C];128.0618:[C]1[C][C]([C][C][N]1)C(=O)[O];129.0694:[C]1[C][C]([C][C][N]1)C(=O)[O];131.0848:[C]([C][C]([C])C(=O)O[C])[N];133.0995:[c][c]c([c][c])[C]N([C][C])[C];142.0752:[C]1[C][C]([C][C][N]1)C(=O)O[C];143.0855:[C]1[C][C]([C][C][N]1)C(=O)O[C];151.1157:[c]1[c]c([c][c][n+]1)[C]N([C][C])[C];153.0543:[C]1[C][C]([C][C]N1[C]=O)C(=O)[O];154.0796:[C]1[C][C]([C][C]N1C([C])=O)[C]=O;155.0856:[C]1[C][C]([C][C]N1C([C])=O)[C]=O;157.1004:[C]1[C][C]([C][C]N1[C])C(=O)O[C];169.1006:[C]1[C][C]([C][C]N1[C][C])C(=O)O[C];170.1092:[C]1[C][C]([C][C]N1[C][C])C(=O)O[C];181.1005:[C]1[C][C]([C][C]N1C([C][C][C])=O)[C]=O;182.1069:[C]1[C][C]([C][C]N1C([C][C][C])=O)[C]=O;183.1164:[C]1[C][C]([C][C]N1[C][C][C])C(=O)O[C];184.1243:[C]1[C][C]([C][C]N1[C][C][C])C(=O)O[C];196.1234:[C][C][C][C]C(N1[C][C][C]([C][C]1)[C]=O)=O;197.1314:[C]1[C][C]([C][C]N1[C][C][C][C])C(=O)O[C];209.1309:[C]([C])[C][C][C]C(N1[C][C][C]([C][C]1)[C]=O)=O;210.1383:[C]([C])[C][C][C]C(N1[C][C][C]([C][C]1)[C]=O)=O;211.1477:[C][C][C][C][C]N1[C][C][C]([C][C]1)C(=O)O[C];212.1529:[C][C][C][C][C]N1[C][C][C]([C][C]1)C(=O)O[C];223.1495:[C]([C])[C]([C])[C][C]C(N1[C][C][C]([C][C]1)[C]=O)=O;225.1635:[C]([C])[C][C][C][C]N1[C][C][C]([C][C]1)C(=O)O[C];229.1603:[C]([C])[C]1[C]N([C][C][C]1[C][C])[C]c2[c][c][n+][c][c]2;237.1627:[C]([C])[C]([C])[C]([C])[C]C(N1[C][C][C]([C][C]1)[C]=O)=O;245.1528:[C]([C])[C]1[C]N([C][C][C]1[C][C]=O)[C]c2[c][c][n+][c][c]2;251.1797:[C]([C])[C]([C])[C]([C][C])[C]C(N1[C][C][C]([C][C]1)[C]=O)=O;252.187:[C]([C])[C]([C])[C]([C][C])[C]C(N1[C][C][C]([C][C]1)[C]=O)=O;253.1599:[C]([C])[C]([C])[C][C]C(N1[C][C][C]([C][C]1)C(=O)O[C])=O;271.1696:[c]1[c]c([c][c][n+]1)[C]N2[C][C][C]([C]C([N][C][C])=O)[C]([C])[C]2;272.1717:[c]1[c]c([c][c][n+]1)[C]N2[C][C][C]([C]C([N][C][C])=O)[C]([C])[C]2;285.1854:[c]1[c]c([c][c][n+]1)[C]N2[C][C][C]([C]C(N([C])[C][C])=O)[C]([C])[C]2;298.1878:[c]1[c]c([c][c][n+]1)[C]N2[C][C][C]([C]C(N3[C][C][C][C][C]3)=O)[C][C]2;317.2259:[C]([C])[C]1[C]N([C][C][C]1[C]C(N2[C][C][C]([C][C]2)[C]=O)=O)[C]c([c])[c];318.2318:[c]1[c]c([c][c][n+]1)[C][N][C][C][C][C][C]N2[C][C][C]([C][C]2)C(=O)O[C];335.236:[C]([C])[C]1[C]N([C][C][C]1[C]C(N2[C][C][C]([C][C]2)C(=O)O[C])=O)[C][c][c];336.2405:[C]([C])[C]1[C]N([C][C][C]1[C]C(N2[C][C][C]([C][C]2)C(=O)O[C])=O)[C][c][c];354.2507:[C]([C])[C]1[C]N([C][C][C]1[C][C]N2[C][C][C]([C][C]2)[C]O[C])[C]c3[c][c][n+][c][c]3;371.2571:[C]([C])[C]1[C]N([C][C][C]1[C][C]N2[C][C][C]([C][C]2)C(=O)O[C])[C]c3[c][c][n+][c][c]3;372.2594:[C]([C])[C]1[C]N([C][C][C]1[C][C]N2[C][C][C]([C][C]2)C(=O)O[C])[C]c3[c][c][n+][c][c]3 388.25946836809 CNP0056322 C22H34N3O3+ 81.0695:[C6H11-2H]+;83.0483:[C5H7O]+;83.0853:[C6H11]+;95.0858:[C7H13-2H]+;96.0885:[C7H13-H]+;109.1008:[C8H15-2H]+;128.0618:[C6H9NO2]+H+;129.0694:[C6H9NO2+H]+H+;131.0848:[C6H10NO2+2H]+H+;133.0995:[C9H12N-H]+;142.0752:[C7H12NO2]+;143.0855:[C7H12NO2]+H+;151.1157:[C9H13N2+H]+H+;153.0543:[C7H9NO3-2H]+;154.0796:[C8H10NO2+H]+H+;155.0856:[C8H10NO2+2H]+H+;157.1004:[C8H12NO2+2H]+H+;169.1006:[C9H14NO2]+H+;170.1092:[C9H14NO2+H]+H+;181.1005:[C10H13NO2+H]+H+;182.1069:[C10H13NO2+2H]+H+;183.1164:[C10H15NO2+H]+H+;184.1243:[C10H15NO2+2H]+H+;196.1234:[C11H15NO2+2H]+H+;197.1314:[C11H17NO2+H]+H+;209.1309:[C12H17NO2+H]+H+;210.1383:[C12H17NO2+2H]+H+;211.1477:[C12H19NO2+H]+H+;212.1529:[C12H19NO2+2H]+H+;223.1495:[C13H19NO2+H]+H+;225.1635:[C13H21NO2+H]+H+;229.1603:[C15H22N2-H]+;237.1627:[C14H21NO2+H]+H+;245.1528:[C15H22N2O-H]+;251.1797:[C15H23NO2+H]+H+;252.187:[C15H23NO2+2H]+H+;253.1599:[C14H23NO3]+;271.1696:[C16H23N3O-2H]+;272.1717:[C16H23N3O-H]+;285.1854:[C17H25N3O-2H]+;298.1878:[C18H26N3O-2H]+;317.2259:[C19H27N2O2+H]+H+;318.2318:[C18H26N3O2+H]+H+;335.236:[C19H30N2O3]+H+;336.2405:[C19H30N2O3+H]+H+;354.2507:[C22H34N3O-2H]+;371.2571:[C22H34N3O2-H]+;372.2594:[C22H34N3O2]+ UHFFFAOYSA MMESXBZSNJRYEH 795.3752298004241 81.0695_54.8;83.0483_50.5;83.0853_60.2;95.0858_128.9;96.0885_46.2;109.1008_47.3;128.0618_85.9;129.0694_204.1;131.0848_69.8;133.0995_66.6;142.0752_43.0;143.0855_182.6;151.1157_48.3;153.0543_43.0;154.0796_45.1;155.0856_204.1;157.1004_171.9;169.1006_279.3;170.1092_171.9;181.1005_106.3;182.1069_50.5;183.1164_161.1;184.1243_66.6;196.1234_85.9;197.1314_83.8;209.1309_92.4;210.1383_66.6;211.1477_333.0;212.1529_103.1;223.1495_51.6;225.1635_45.1;229.1603_47.3;237.1627_90.2;245.1528_118.2;251.1797_50.5;252.187_128.9;253.1599_247.1;271.1696_440.4;272.1717_98.8;285.1854_225.6;298.1878_67.7;317.2259_77.3;318.2318_68.7;335.236_709.0;336.2405_139.6;354.2507_290.0;371.2571_204.1;372.2594_63.4 48 62 805 805_CNP0056322 0.889264681819912 0.8682162158625935 InChI=1S/C24H36O4/c1-16(2)17-6-8-19-18(14-17)7-9-20-23(3,12-5-13-24(19,20)4)15-28-22(27)11-10-21(25)26/h7,14,16,19-20H,5-6,8-13,15H2,1-4H3,(H,25,26) 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81.0695:[C]([C])([C])C([C])=[C];83.0483:[C]([C])[C]([C])[C][O];83.0853:[C]([C])([C])C([C])=[C];91.0538:[C]1[C][C]=[C]C(=[C])[C]1;93.0698:[C]1[C][C]=[C]C(=[C])[C]1;95.0858:[C][C]C(=[C])[C]([C])[C];96.0885:[C][C]C(=[C])[C]([C])[C];105.0702:[C]1[C][C]=[C]C(=[C][C])[C]1;107.0855:[C]([C])([C])C([C])=[C][C]=[C];109.1008:[C]1[C][C][C]([C])[C][C]1[C];119.0861:[C]1[C]C(=[C]C(=[C])[C]1)[C][C];121.1019:[C]1[C]C(=[C][C][C]1)[C]([C])[C];131.0848:[C]1[C]C(=[C]C(=[C][C])[C]1)[C][C];133.0995:[C]1[C]C(=[C]C(=[C])[C]1)[C]([C])[C];143.0855:[C]1[C][C]=[C]C2=[C][C][C][C]([C])[C]12;145.1003:[C]1[C][C]=[C]C2=[C][C][C][C]([C])[C]12;151.1157:[C]1[C][C][C]([C])[C]([C])C1([C])[C][O];153.0543:[C]([C][C]=O)C(=O)O[C][C]([C])[C];157.1004:[C]1[C][C]=[C]C2=[C][C][C]C([C])([C])[C]12;199.1487:[C]1[C]C(=[C]C2=[C][C][C]C([C])([C][C])[C]12)[C][C];212.1529:[C]1[C][C]=[C]C2=[C][C][C]3[C]([C])[C][C][C]C3([C])[C]12;245.1528:[C]1[C]=[C][C]C2([C])[C][C][C]C([C])([C]OC([C][C])=O)[C]12;255.1561:[C]([C]C(=O)[O])C(=O)O[C]C1([C])[C][C][C][C]([C])[C]1[C];271.1696:[C]1[C][C]=[C]C2=[C][C][C]3C([C])([C][C][C]C3([C])[C]12)[C]O[C]=O;272.1717:[C]1[C][C]=[C]C2=[C][C][C]3C([C])([C][C][C]C3([C])[C]12)[C]O[C]=O;285.1854:[C]1[C][C]=[C]C2=[C][C][C]3C([C])([C][C][C]C3([C])[C]12)[C]OC([C])=O;297.1848:[C]1[C][C]=[C]C2=[C][C][C]3C([C])([C][C][C]C3([C])[C]12)[C]OC([C][C])=O;298.1878:[C]1[C][C]=[C]C2=[C][C][C]3C([C])([C][C][C]C3([C])[C]12)[C]OC([C][C])=O;318.2318:[C]([C])[C]1C(=[C][C][C]2C([C])([C][C][C]C12[C])[C]OC([C][C][C]=O)=O)[C];335.236:[C]([C])[C]1C(=[C][C][C]2C([C])([C][C][C]C12[C])[C]OC([C][C]C(=O)[O])=O)[C];336.2405:[C]([C]C(=[C])[C]([C])[C])[C][C]([C])[C][C][C][C]([C])[C]OC([C][C]C(=O)[O])=O;353.2469:[C]1[C]C(=[C]C2=[C][C][C]3C([C])([C][C][C]C3([C])[C]12)[C]OC([C][C][C])=O)[C]([C])[C];354.2507:[C]1[C]C(=[C]C2=[C][C][C]3C([C])([C][C][C]C3([C])[C]12)[C]OC([C][C][C])=O)[C]([C])[C];371.2571:[C]1[C]C(=[C]C2=[C][C][C]3C([C])([C][C][C]C3([C])[C]12)[C]OC([C][C][C]=O)=O)[C]([C])[C];372.2594:[C]1[C]C(=[C]C2=[C][C][C]3C([C])([C][C][C]C3([C])[C]12)[C]OC([C][C][C]=O)=O)[C]([C])[C] 388.261359632 CNP0357708 C24H36O4 81.0695:[C6H10-H]+;83.0483:[C5H9O-2H]+;83.0853:[C6H10]+H+;91.0538:[C7H7]+;93.0698:[C7H7+H]+H+;95.0858:[C7H12-H]+;96.0885:[C7H12]+;105.0702:[C8H9]+;107.0855:[C8H11]+;109.1008:[C8H13]+;119.0861:[C9H11]+;121.1019:[C9H13]+;131.0848:[C10H13-2H]+;133.0995:[C10H14-H]+;143.0855:[C11H13-2H]+;145.1003:[C11H13]+;151.1157:[C10H17O-2H]+;153.0543:[C8H10O3-H]+;157.1004:[C12H15-2H]+;199.1487:[C15H21-2H]+;212.1529:[C16H22-2H]+;245.1528:[C16H22O2-H]+;255.1561:[C14H22O4]+H+;271.1696:[C18H24O2-H]+;272.1717:[C18H24O2]+;285.1854:[C19H26O2-H]+;297.1848:[C20H27O2-2H]+;298.1878:[C20H27O2-H]+;318.2318:[C20H27O3+2H]+H+;335.236:[C20H29O4+H]+H+;336.2405:[C20H32O4]+;353.2469:[C24H34O2-H]+;354.2507:[C24H34O2]+;371.2571:[C24H34O3]+H+;372.2594:[C24H34O3+H]+H+ UHFFFAOYSA RIFYLCBUWKHEER 771.3877803430692 81.0695_54.8;83.0483_50.5;83.0853_60.2;91.0538_68.7;93.0698_118.2;95.0858_128.9;96.0885_46.2;105.0702_59.1;107.0855_58.0;109.1008_47.3;119.0861_72.0;121.1019_54.8;131.0848_69.8;133.0995_66.6;143.0855_182.6;145.1003_65.5;151.1157_48.3;153.0543_43.0;157.1004_171.9;199.1487_52.6;212.1529_103.1;245.1528_118.2;255.1561_43.0;271.1696_440.4;272.1717_98.8;285.1854_225.6;297.1848_171.9;298.1878_67.7;318.2318_68.7;335.236_709.0;336.2405_139.6;353.2469_999.0;354.2507_290.0;371.2571_204.1;372.2594_63.4 35 62 805 805_CNP0357708 0.9045614474407295 0.8632939901598337 InChI=1S/C22H33N3O3/c1-28-10-9-21(26)23-19-7-8-20-18-11-17(14-25(20)22(19)27)13-24(15-18)12-16-5-3-2-4-6-16/h7-8,16-18H,2-6,9-15H2,1H3,(H,23,26)/p+1 1201.0;348.0;865.0;405.0;405.0;696.0;696.0;960.0;1060.0;1101.0;1101.0;1201.0;1349.0;1449.0;1306.0;1349.0;1449.0;1549.0;1406.0;1449.0;1813.0;1101.0;1934.0;1201.0;958.0;1309.0;305.0;1201.0;1363.0;1306.0;1303.0;1203.0;360.0;460.0 2 81.0695:[C]([C])[C]([C][C])[C];83.0853:[C]1[C][C][C][C][C]1;91.0538:[C]([C]C(=[N+])[O])[O];96.0885:[C]1[C][C][C][C]([C]1)[C];105.0702:[C]([C]C(=[N+])[O])O[C];128.0618:[C]([C]C(=[N+][c][c])[O])O[C];129.0694:[C]([C]C(=[N+][c][c])[O])O[C];142.0752:[c][c][c][N+]=C([C][C]O[C])[O];143.0855:[c][c][c][N+]=C([C][C]O[C])[O];149.0234:[c]1[c]c(c(n[c]1)=O)[N+]=C([C])[O];151.1157:[C]12[C][C]([C]N([C])[C]1)c([c])n[C]2;153.0543:[c]1[c]c(c(n[c]1)=O)[N+]=C([C])[O];154.0796:[c]([c][c][N+]=C([C][C]O[C])[O])[c];155.0856:[c]([c][c][N+]=C([C][C]O[C])[O])[c];181.1005:[c]([c][c][N+]=C([C][C]O[C])[O])[c][C][C];182.1069:[c]([c][c][N+]=C([C][C]O[C])[O])[c]n[C];183.1164:[c]([c][c][N+]=C([C][C]O[C])[O])[c]n[C];184.1243:[c]([c][c][N+]=C([C][C]O[C])[O])[c]n[C];196.1234:[c]([c][c][N+]=C([C][C]O[C])[O])[c][C]([C])[C];223.1495:[c]([c][c][N+]=C([C][C]O[C])[O])c1[C][C][C][C]n1;229.1603:[C]([C])[C]([C][C])[C]N1[C][C]2[C][C]([C]1)c([c][c])n[C]2;245.1528:[C]([C])[C][C]N1[C][C]2[C][C]([C]1)c3[c][c][c]c(n3[C]2)=O;253.1599:[C]([C]C(=[N+][c]c(n1[C][C]([C][C]([C])[c]1)[C])=O)[O])O[C];255.1561:[C]([C])[C]([C])[C]N1[C][C]2[C][C]([C]1)c3[c][c][c]c(n3[C]2)=O;271.1696:[C]1[C][C][C][C]([C]1)[C][N][C][C]2[C][C][C]n3c2[c][c][c]c3=O;272.1717:[C]([C])[C]([C])[C]N1[C][C]2[C][C]([C]1)c3[c][c]c(c(n3[C]2)=O)[N+];285.1854:[C]1[C][C][C][C]([C]1)[C]N2[C][C]3[C][C]([C]2)c4[c][c][c]c(n4[C]3)=O;318.2318:[C]1[C][C][C][C]([C]1)[C][N][C][C]2[C][C][C]n3c2[c][c]c(c3=O)[N+]=[C][O];335.236:[C]1[C][C][C][C]([C]1)[C][N][C][C]([C])[c][c][c]c(c=O)[N+]=C([C][C]O[C])[O];336.2405:[C]1[C][C][C][C]([C]1)[C][N][C][C]([C])[C]nc(c([c])[N+]=C([C][C]O[C])[O])=O;353.2469:[C]1[C][C][C][C]([C]1)[C]N2[C][C]3[C][C]([C]2)c4[c][c]c([c]n4[C]3)[N+]=[C][C][C]O[C];354.2507:[C]1[C][C][C][C]([C]1)[C]N2[C][C]3[C][C]([C]2)c4[c][c]c([c]n4[C]3)[N+]=[C][C][C]O[C];371.2571:[C]1[C][C][C][C]([C]1)[C]N2[C][C]3[C][C]([C]2)c4[c][c]c(c(n4[C]3)=O)[N+]=[C][C][C]O[C];372.2594:[C]1[C][C][C][C]([C]1)[C]N2[C][C]3[C][C]([C]2)c4[c][c]c(c(n4[C]3)=O)[N+]=[C][C][C]O[C] 388.25946836809 CNP0036894 C22H34N3O3+ 81.0695:[C6H11-2H]+;83.0853:[C6H11]+;91.0538:[C3H6NO2+2H]+H+;96.0885:[C7H13-H]+;105.0702:[C4H9NO2+H]+H+;128.0618:[C6H10NO2]+;129.0694:[C6H10NO2]+H+;142.0752:[C7H11NO2]+H+;143.0855:[C7H11NO2+H]+H+;149.0234:[C7H6N2O2-H]+;151.1157:[C9H13N2+H]+H+;153.0543:[C7H6N2O2+2H]+H+;154.0796:[C8H11NO2]+H+;155.0856:[C8H11NO2+H]+H+;181.1005:[C10H14NO2]+H+;182.1069:[C9H13N2O2]+H+;183.1164:[C9H13N2O2+H]+H+;184.1243:[C9H13N2O2+2H]+H+;196.1234:[C11H16NO2+H]+H+;223.1495:[C12H17N2O2+H]+H+;229.1603:[C15H23N2-2H]+;245.1528:[C15H19N2O+H]+H+;253.1599:[C13H19N2O3+H]+H+;255.1561:[C16H21N2O-2H]+;271.1696:[C17H23N2O]+;272.1717:[C16H22N3O]+;285.1854:[C18H25N2O]+;318.2318:[C18H25N3O2+2H]+H+;335.236:[C19H29N2O3+H]+H+;336.2405:[C18H30N3O3]+;353.2469:[C22H33N3O-2H]+;354.2507:[C22H33N3O-H]+;371.2571:[C22H32N3O2]+H+;372.2594:[C22H32N3O2+H]+H+ UHFFFAOYSA OANVLSSMPHJTBG 767.0145093884059 81.0695_54.8;83.0853_60.2;91.0538_68.7;96.0885_46.2;105.0702_59.1;128.0618_85.9;129.0694_204.1;142.0752_43.0;143.0855_182.6;149.0234_104.2;151.1157_48.3;153.0543_43.0;154.0796_45.1;155.0856_204.1;181.1005_106.3;182.1069_50.5;183.1164_161.1;184.1243_66.6;196.1234_85.9;223.1495_51.6;229.1603_47.3;245.1528_118.2;253.1599_247.1;255.1561_43.0;271.1696_440.4;272.1717_98.8;285.1854_225.6;318.2318_68.7;335.236_709.0;336.2405_139.6;353.2469_999.0;354.2507_290.0;371.2571_204.1;372.2594_63.4 34 62 805 805_CNP0036894 0.8626622555753585 0.8572507764504965 InChI=1S/C24H36O4/c1-8-14(2)21-17(11-9-10-15(3)16(4)25)18-12-20(27-7)23(5,26)13-19(18)22-24(21,6)28-22/h8-11,17-22,26H,12-13H2,1-7H3 1044.0;348.0;1144.0;1291.0;1091.0;1191.0;1291.0;1244.0;1044.0;1144.0;1408.0;1308.0;1244.0;1044.0;1044.0;1044.0;796.0;796.0;696.0;1244.0;796.0;1156.0;1056.0;612.0;448.0;1203.0;1103.0;360.0;460.0 2 81.0695:[C]([C])=C([C])[C][C];83.0483:C([C])(=[C])C([C])=O;83.0853:[C]([C])=C([C])[C][C];91.0538:[C]([C]=[C])=C([C])[C][C];93.0698:[C]([C]=[C])=C([C])[C][C];95.0858:[C]([C]=[C])=C([C])[C][C];96.0885:[C]([C]=[C])=C([C])[C][C];105.0702:[C]([C])=C([C])[C][C][C]=[C];107.0855:[C]([C])=C([C])[C][C][C]=[C];109.1008:[C]([C])=C([C])[C][C][C]=[C];119.0861:[C]([C])=C([C])[C][C][C]=[C][C];121.1019:[C]([C])=C([C])[C][C][C]=[C][C];145.1003:[C]([C])=C([C])[C][C][C]=[C][C]=[C][C];151.1157:[C]([C])=C([C])[C]C1([C])[C]([C][C])O1;212.1529:[C]1([C][C](C([C])([C][C]1[C]2[C]([C])O2)[O])O[C])[C];229.1603:[C]([C])=C([C])[C]1[C]([C]=[C][C]=[C][C])[C][C][C]2C1([C])O2;245.1528:[C]([C])=C([C])[C]([C][C]=[C][C]=C([C])C([C])=O)C1([C])[C]O1;271.1696:[C]([C])=C([C])[C]1[C]([C]=[C][C]=C([C])C([C])=O)[C][C][C]2C1([C])O2;272.1717:[C]([C])=C([C])[C]1[C]([C]=[C][C]=C([C])C([C])=O)[C][C][C]2C1([C])O2;283.17:[C]([C]=[C][C]1[C]([C])[C]([C])[C]2C([C])([C]1C([C])=[C])O2)=C([C])C([C])=O;285.1854:[C]([C])=C([C])[C]1[C]([C]=[C][C]=C([C])C([C])=O)[C][C]([C])[C]2C1([C])O2;297.1848:[C]([C])=C([C])[C]1[C]([C]=[C][C]=C([C])C([C])=O)[C]([C][C])[C][C]2C1([C])O2;298.1878:[C]([C])=C([C])[C]1[C]([C]=[C][C]=C([C])C([C])=O)[C]([C][C])[C][C]2C1([C])O2;318.2318:[C]([C])=C([C])[C]1[C]([C]=[C][C])[C]2[C][C](C([C])([C][C]2[C]3C1([C])O3)[O])O[C];335.236:[C]([C]=[C][C]1[C]2[C][C](C([C])([C][C]2[C]3C([C])([C]1)O3)[O])O[C])=C([C])C([C])=O;353.2469:[C]([C])=C([C])[C]1[C]([C]=[C][C]=C([C])[C][C])[C]2[C][C]([C]([C])[C][C]2[C]3C1([C])O3)O[C];354.2507:[C]([C])=C([C])[C]1[C]([C]=[C][C]=C([C])[C][C])[C]2[C][C]([C]([C])[C][C]2[C]3C1([C])O3)O[C];371.2571:[C]([C])=C([C])[C]1[C]([C]=[C][C]=C([C])C([C])=O)[C]2[C][C]([C]([C])[C][C]2[C]3C1([C])O3)O[C];372.2594:[C]([C])=C([C])[C]1[C]([C]=[C][C]=C([C])C([C])=O)[C]2[C][C]([C]([C])[C][C]2[C]3C1([C])O3)O[C] 388.261359632 CNP0354661 C24H36O4 81.0695:[C6H9]+;83.0483:[C5H7O]+;83.0853:[C6H9+H]+H+;91.0538:[C7H9-2H]+;93.0698:[C7H9]+;95.0858:[C7H9+H]+H+;96.0885:[C7H9+2H]+H+;105.0702:[C8H11-2H]+;107.0855:[C8H11]+;109.1008:[C8H11+H]+H+;119.0861:[C9H12-H]+;121.1019:[C9H12]+H+;145.1003:[C11H15-2H]+;151.1157:[C10H15O]+;212.1529:[C12H19O3]+H+;229.1603:[C16H21O]+;245.1528:[C16H22O2-H]+;271.1696:[C18H24O2-H]+;272.1717:[C18H24O2]+;283.17:[C19H25O2-2H]+;285.1854:[C19H26O2-H]+;297.1848:[C20H26O2-H]+;298.1878:[C20H26O2]+;318.2318:[C20H30O3]+;335.236:[C20H29O4+H]+H+;353.2469:[C24H34O2-H]+;354.2507:[C24H34O2]+;371.2571:[C24H34O3]+H+;372.2594:[C24H34O3+H]+H+ UHFFFAOYSA GODAEQZGMJZPEP 761.6452694177462 81.0695_54.8;83.0483_50.5;83.0853_60.2;91.0538_68.7;93.0698_118.2;95.0858_128.9;96.0885_46.2;105.0702_59.1;107.0855_58.0;109.1008_47.3;119.0861_72.0;121.1019_54.8;145.1003_65.5;151.1157_48.3;212.1529_103.1;229.1603_47.3;245.1528_118.2;271.1696_440.4;272.1717_98.8;283.17_51.6;285.1854_225.6;297.1848_171.9;298.1878_67.7;318.2318_68.7;335.236_709.0;353.2469_999.0;354.2507_290.0;371.2571_204.1;372.2594_63.4 29 62 805 805_CNP0354661 0.8908455386088545 0.8473119383250733 InChI=1S/C24H36O4/c1-18(2)8-6-9-19(3)10-7-11-20(4)14-15-24(17-23(27)28-5)16-21(25)12-13-22(24)26/h8,10,12-14,21,25H,6-7,9,11,15-17H2,1-5H3 796.0;1256.0;348.0;1160.0;796.0;696.0;796.0;696.0;796.0;1044.0;908.0;808.0;1044.0;796.0;1508.0;1160.0;896.0;1156.0;1256.0;896.0;696.0;448.0;1772.0;1303.0;1203.0;360.0;460.0 2 81.0695:[C]([C])C([C])=[C][C];83.0483:[C](=[C][C][C])[C]=O;83.0853:[C]([C][C])=C([C])[C];93.0698:[C][C][C]C([C])=[C][C];95.0858:[C]([C])C([C])=[C][C][C];96.0885:[C]([C])C([C])=[C][C][C];107.0855:[C]([C][C]C([C])=[C])=[C][C];109.1008:[C]([C][C]C([C])=[C])=[C][C];121.1019:[C]([C][C]C([C])=[C])=C([C])[C];130.0725:[C]([C][C][C]C(=O)O[C])[O];149.0234:[C]1=[C][C]([C][C]([C][C]=O)C1=O)[O];153.0543:[C]1=[C][C]([C][C]([C][C]=O)C1=O)[O];212.1529:[C]([C])C([C])=[C][C][C]([C][C][O])[C]C(=O)O[C];245.1528:[C]([C][C]C([C])=[C][C][C]1[C][C]([C]=[C]C1=O)[O])=C([C])[C];255.1561:[C]([C])C([C])=[C][C]C([C][C][O])([C]C(=O)O[C])C([C])=O;271.1696:[C][C][C]C([C])=[C][C][C]C([C])=[C][C][C]1[C][C]([C]=[C]C1=O)[O];272.1717:[C]([C])C([C])=[C][C][C]C([C])=[C][C]C1([C][C]([C]=[C]C1=O)[O])[C];285.1854:[C]([C][C]C([C])=[C][C][C]C([C])=[C][C][C]([C][C]=O)[C]=O)=C([C])[C];297.1848:[C]([C][C]C([C])=[C][C][C]C([C])=[C][C]C([C])([C][C]=O)[C]=O)=C([C])[C];298.1878:[C]([C][C]C([C])=[C][C][C]C([C])=[C][C][C]1[C][C]([C]=[C]C1=O)[O])=[C][C];318.2318:[C]([C][C]C([C])=[C][C][C]C([C])=[C][C][C]([C]C(=O)O[C])[C]=O)=C([C])[C];335.236:[C]([C])C([C])=[C][C][C]C([C])=[C][C]C1([C][C]([C]=[C]C1=O)[O])[C]C(=O)O[C];336.2405:[C][C][C]C([C])=[C][C][C]C([C])=[C][C]C([C][C][O])([C]C(=O)O[C])C([C])=O;353.2469:[C]([C][C]C([C])=[C][C][C]C([C])=[C][C]C1([C][C][C]=[C][C]1)[C]C(=O)O[C])=C([C])[C];354.2507:[C]([C][C]C([C])=[C][C][C]C([C])=[C][C]C1([C][C][C]=[C][C]1)[C]C(=O)O[C])=C([C])[C];371.2571:[C]([C][C]C([C])=[C][C][C]C([C])=[C][C]C1([C][C][C]=[C]C1=O)[C]C(=O)O[C])=C([C])[C];372.2594:[C]([C][C]C([C])=[C][C][C]C([C])=[C][C]C1([C][C][C]=[C]C1=O)[C]C(=O)O[C])=C([C])[C] 388.261359632 CNP0338071 C24H36O4 81.0695:[C6H10-H]+;83.0483:[C5H4O+2H]+H+;83.0853:[C6H11]+;93.0698:[C7H11-2H]+;95.0858:[C7H12-H]+;96.0885:[C7H12]+;107.0855:[C8H12-H]+;109.1008:[C8H12]+H+;121.1019:[C9H14-H]+;130.0725:[C6H9O3]+H+;149.0234:[C8H7O3-2H]+;153.0543:[C8H7O3+H]+H+;212.1529:[C12H19O3]+H+;245.1528:[C16H22O2-H]+;255.1561:[C14H20O4+2H]+H+;271.1696:[C18H25O2-2H]+;272.1717:[C18H26O2-2H]+;285.1854:[C19H26O2-H]+;297.1848:[C20H27O2-2H]+;298.1878:[C20H28O2-2H]+;318.2318:[C20H30O3]+;335.236:[C20H29O4+H]+H+;336.2405:[C20H29O4+2H]+H+;353.2469:[C24H35O2-2H]+;354.2507:[C24H35O2-H]+;371.2571:[C24H34O3]+H+;372.2594:[C24H34O3+H]+H+ UHFFFAOYSA VSZJVKPJGPRJFZ 752.8148673350781 81.0695_54.8;83.0483_50.5;83.0853_60.2;93.0698_118.2;95.0858_128.9;96.0885_46.2;107.0855_58.0;109.1008_47.3;121.1019_54.8;130.0725_74.1;149.0234_104.2;153.0543_43.0;212.1529_103.1;245.1528_118.2;255.1561_43.0;271.1696_440.4;272.1717_98.8;285.1854_225.6;297.1848_171.9;298.1878_67.7;318.2318_68.7;335.236_709.0;336.2405_139.6;353.2469_999.0;354.2507_290.0;371.2571_204.1;372.2594_63.4 27 62 805 805_CNP0338071 0.8905705963454397 0.8455414751896217 InChI=1S/C24H36O4/c1-13(25)20-16(26)11-22(4)17-9-7-14-15(8-10-18(27)21(14,2)3)24(17,6)19(28)12-23(20,22)5/h7,15-18,20,26-27H,8-12H2,1-6H3 1156.0;1056.0;1056.0;1492.0;1392.0;1392.0;1492.0;1492.0;1320.0;1420.0;1156.0;1056.0;1156.0;796.0;1592.0;1492.0;1044.0;1056.0;1144.0;1156.0;1056.0;1156.0;1056.0;796.0;1308.0;1392.0;720.0;820.0;360.0;460.0 2 81.0695:[C]([C])[C][C]([C])[C];83.0483:C([C])([C][C][C])=O;83.0853:[C]([C])[C][C]([C])[C];91.0538:[C]1[C]=[C][C][C]([C])[C]1;93.0698:[C]1[C]=[C][C][C]([C])[C]1;95.0858:[C]([C]=[C][C]([C])[C])[C];96.0885:[C]([C]=[C][C]([C])[C])[C];105.0702:[C]1[C]=[C][C]([C])[C]([C])[C]1;107.0855:[C]1[C][C][C]C([C])([C])[C]1;109.1008:[C]1[C][C][C]C([C])([C])[C]1;119.0861:[C]1[C][C]C(=[C])C([C])([C])[C]1;121.1019:[C]1[C][C]C(=[C])C([C])([C])[C]1;133.0995:[C][C]=C1[C][C][C][C]C1([C])[C];151.1157:[C][C]=C1[C][C][C][C](C1([C])[C])[O];212.1529:C([C])([C]1[C]([C]C([C])([C])C1([C])[C][C]=O)[O])=O;229.1603:[C]1[C]=C([C]C2([C])[C]1[C]([C])[C]([C])[C]C2=O)[C]([C])[C];245.1528:[C]1[C]=[C][C]C2([C])[C]1C3([C])[C][C]([C]C3([C])[C]C2=O)[O];271.1696:[C]1[C]=[C][C]C2([C])[C]1C3([C])[C][C][C](C([C])=O)C3([C])[C]C2=O;272.1717:[C]1[C]=C2[C]([C][C][C]([C]2[C])[O])C3([C])[C]1[C]([C])[C]([C])[C]C3=O;283.17:[C]1[C]=[C][C]([C])C2([C])[C]1C3([C])[C][C][C](C([C])=O)C3([C])[C]C2=O;285.1854:[C]1[C]=[C][C]([C])C2([C])[C]1C3([C])[C][C][C](C([C])=O)C3([C])[C]C2=O;297.1848:[C]1[C]=[C][C]([C][C])C2([C])[C]1C3([C])[C][C][C](C([C])=O)C3([C])[C]C2=O;298.1878:[C]1[C]=[C][C]([C][C])C2([C])[C]1C3([C])[C][C][C](C([C])=O)C3([C])[C]C2=O;318.2318:[C]1[C]=[C][C]([C][C])C2([C])[C]1C3([C])[C][C]([C](C([C])=O)C3([C])[C]C2=O)[O];335.236:[C]([C])[C]1C2([C])[C][C]([C](C([C])=O)C2([C])[C]C(C1([C])[C][C][C][C][O])=O)[O];336.2405:[C]([C][C][C]([C])C([C]C1([C])[C](C([C])=O)[C]([C][C]1[C])[O])=O)[C]([C]([C])[C])[O];353.2469:[C]1[C]=C2[C]([C][C][C]C2([C])[C])C3([C])[C]1C4([C])[C][C][C](C([C])=O)C4([C])[C]C3=O;354.2507:[C]1[C]=C2[C]([C][C][C]C2([C])[C])C3([C])[C]1C4([C])[C][C][C](C([C])=O)C4([C])[C]C3=O;371.2571:[C]1[C]=C2[C]([C][C][C](C2([C])[C])[O])C3([C])[C]1C4([C])[C][C][C](C([C])=O)C4([C])[C]C3=O;372.2594:[C]1[C]=C2[C]([C][C][C](C2([C])[C])[O])C3([C])[C]1C4([C])[C][C][C](C([C])=O)C4([C])[C]C3=O 388.261359632 CNP0130505 C24H36O4 81.0695:[C6H10-H]+;83.0483:[C5H6O]+H+;83.0853:[C6H10]+H+;91.0538:[C7H8-H]+;93.0698:[C7H8]+H+;95.0858:[C7H10]+H+;96.0885:[C7H10+H]+H+;105.0702:[C8H10-H]+;107.0855:[C8H11]+;109.1008:[C8H11+H]+H+;119.0861:[C9H12-H]+;121.1019:[C9H12]+H+;133.0995:[C10H14-H]+;151.1157:[C10H16O-H]+;212.1529:[C12H17O3+2H]+H+;229.1603:[C16H22O-H]+;245.1528:[C16H21O2]+;271.1696:[C18H22O2]+H+;272.1717:[C18H25O2-H]+;283.17:[C19H24O2-H]+;285.1854:[C19H24O2]+H+;297.1848:[C20H26O2-H]+;298.1878:[C20H26O2]+;318.2318:[C20H28O3+H]+H+;335.236:[C20H30O4]+H+;336.2405:[C20H32O4]+;353.2469:[C24H32O2]+H+;354.2507:[C24H32O2+H]+H+;371.2571:[C24H34O3]+H+;372.2594:[C24H34O3+H]+H+ UHFFFAOYSA CMYCRANAYNKFHR 751.2418563692804 81.0695_54.8;83.0483_50.5;83.0853_60.2;91.0538_68.7;93.0698_118.2;95.0858_128.9;96.0885_46.2;105.0702_59.1;107.0855_58.0;109.1008_47.3;119.0861_72.0;121.1019_54.8;133.0995_66.6;151.1157_48.3;212.1529_103.1;229.1603_47.3;245.1528_118.2;271.1696_440.4;272.1717_98.8;283.17_51.6;285.1854_225.6;297.1848_171.9;298.1878_67.7;318.2318_68.7;335.236_709.0;336.2405_139.6;353.2469_999.0;354.2507_290.0;371.2571_204.1;372.2594_63.4 30 62 805 805_CNP0130505 0.9988667787758788 0.8374500929697446 InChI=1S/C24H36O4/c1-15(2)20(25)28-14-24(21(26)27)10-5-9-22(4)18-7-6-17-13-23(18,12-16(17)3)11-8-19(22)24/h15,17-19H,3,5-14H2,1-2,4H3,(H,26,27) 1392.0;1291.0;1392.0;1492.0;1392.0;1392.0;1392.0;1408.0;1308.0;1392.0;796.0;696.0;1056.0;796.0;1156.0;1244.0;1044.0;696.0;796.0;696.0;808.0;896.0;796.0;360.0;1144.0;1244.0;1203.0;1103.0;360.0;460.0 2 81.0695:C(=[C])([C])[C]([C])[C];83.0483:[C]([C])([C])[C]O[C];83.0853:[C]([C])[C]([C])[C][C];91.0538:C1(=[C])[C][C]([C][C]1)[C];93.0698:C1(=[C])[C][C][C][C]1[C];95.0858:[C][C][C]([C])C(=[C])[C];96.0885:[C]([C][C])[C]([C])[C][C];105.0702:[C]1[C][C]2[C][C]([C][C]2)[C]1;107.0855:[C]1[C][C]2[C][C]([C][C]2)[C]1;109.1008:[C]([C][C]([C])C(=[C])[C])[C];119.0861:[C]1[C][C]2[C][C]([C]C2=[C])[C]1;121.1019:[C]1[C][C]2[C][C]([C]C2=[C])[C]1;130.0725:[C][C][C][C]([C][O])C(=O)[O];133.0995:[C]1[C][C]2[C]C([C])([C]C2=[C])[C]1;153.0543:[C]([C])([C])C(=O)O[C][C]([C])[C]=O;199.1487:[C]1[C][C]2[C]C3([C][C][C][C]([C][C])[C]13)[C]C2=[C];245.1528:[C]1[C][C]2[C]C3([C][C][C]([C]([C])[C]13)[C]C(=O)[O])[C]C2=[C];255.1561:[C]1[C][C]C([C]OC([C]([C])[C])=O)([C]([C])[C]1[C])C(=O)[O];271.1696:[C]1[C][C]2[C]C3([C][C][C]4[C]([C][C][C][C]4C(=O)[O])[C]13)[C]C2=[C];272.1717:[C]1[C][C]2[C]C3([C][C][C]4[C]([C][C][C][C]4C(=O)[O])[C]13)[C]C2=[C];285.1854:[C]1[C][C]2[C]C3([C][C][C]4[C]([C][C][C]C4([C])C(=O)[O])[C]13)[C]C2=[C];297.1848:[C]1[C][C]2[C]C3([C][C][C]4C([C])([C][C][C][C]4[C]O[C]=O)[C]13)[C]C2=[C];298.1878:[C]1[C][C]2[C]C3([C][C][C]4C([C])([C][C][C][C]4[C]O[C]=O)[C]13)[C]C2=[C];318.2318:[C]1[C][C]2[C]C3([C][C][C]4C([C])([C][C][C]C4([C][O])C(=O)[O])[C]13)[C]C2=[C];335.236:[C]1[C][C][C][C]2[C][C][C]3C([C])([C][C][C]C3([C]OC([C][C])=O)C(=O)[O])[C]12;336.2405:[C]1[C][C][C][C]2[C][C][C]3C([C])([C][C][C]C3([C]OC([C][C])=O)C(=O)[O])[C]12;353.2469:[C]1[C][C]2[C]C3([C][C][C]4C([C])([C][C][C]C4([C]O[C][C]([C])[C])[C]=O)[C]13)[C]C2=[C];354.2507:[C]1[C][C]2[C]C3([C][C][C]4C([C])([C][C][C]C4([C]O[C][C]([C])[C])[C]=O)[C]13)[C]C2=[C];371.2571:[C]1[C][C]2[C]C3([C][C][C]4C([C])([C][C][C]C4([C]OC([C]([C])[C])=O)[C]=O)[C]13)[C]C2=[C];372.2594:[C]1[C][C]2[C]C3([C][C][C]4C([C])([C][C][C]C4([C]OC([C]([C])[C])=O)[C]=O)[C]13)[C]C2=[C] 388.261359632 CNP0238246 C24H36O4 81.0695:[C6H9]+;83.0483:[C5H9O-2H]+;83.0853:[C6H10]+H+;91.0538:[C7H8-H]+;93.0698:[C7H9]+;95.0858:[C7H11]+;96.0885:[C7H12]+;105.0702:[C8H10-H]+;107.0855:[C8H10]+H+;109.1008:[C8H12]+H+;119.0861:[C9H12-H]+;121.1019:[C9H12]+H+;130.0725:[C6H9O3]+H+;133.0995:[C10H14-H]+;153.0543:[C8H10O3-H]+;199.1487:[C15H21-2H]+;245.1528:[C16H21O2]+;255.1561:[C14H22O4]+H+;271.1696:[C18H24O2-H]+;272.1717:[C18H24O2]+;285.1854:[C19H26O2-H]+;297.1848:[C20H27O2-2H]+;298.1878:[C20H27O2-H]+;318.2318:[C20H29O3]+H+;335.236:[C20H29O4+H]+H+;336.2405:[C20H29O4+2H]+H+;353.2469:[C24H34O2-H]+;354.2507:[C24H34O2]+;371.2571:[C24H34O3]+H+;372.2594:[C24H34O3+H]+H+ UHFFFAOYSA BIFKLLRTOFMYSQ 744.0528713486572 81.0695_54.8;83.0483_50.5;83.0853_60.2;91.0538_68.7;93.0698_118.2;95.0858_128.9;96.0885_46.2;105.0702_59.1;107.0855_58.0;109.1008_47.3;119.0861_72.0;121.1019_54.8;130.0725_74.1;133.0995_66.6;153.0543_43.0;199.1487_52.6;245.1528_118.2;255.1561_43.0;271.1696_440.4;272.1717_98.8;285.1854_225.6;297.1848_171.9;298.1878_67.7;318.2318_68.7;335.236_709.0;336.2405_139.6;353.2469_999.0;354.2507_290.0;371.2571_204.1;372.2594_63.4 30 62 805 805_CNP0238246 0.9798916607297998 0.8352943999338808 InChI=1S/C24H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-18-21(25)19-22(26)23(20)24(27)28/h6-7,9-10,18-19,25-26H,2-5,8,11-17H2,1H3,(H,27,28) 696.0;1572.0;696.0;796.0;696.0;448.0;796.0;696.0;796.0;708.0;1572.0;1191.0;1772.0;1772.0;696.0;696.0;696.0;896.0;696.0;896.0;796.0;1291.0;1772.0;720.0;820.0;360.0;460.0 2 81.0695:[C]([C])=[C][C][C]=[C];83.0483:[C]([C])[c][c][c][O];83.0853:[C]([C])[C][C][C]=[C];93.0698:[C]([C])[C]=[C][C][C]=[C];95.0858:[C]([C])[C]=[C][C][C]=[C];96.0885:[C]([C])[C][C][C][C]=[C];107.0855:[C]([C])[C][C]=[C][C][C]=[C];109.1008:[C]([C])[C][C]=[C][C][C]=[C];121.1019:[C]([C])[C][C][C]=[C][C][C]=[C];149.0234:c1([C])[c][c][c]c(c1C(=O)[O])[O];151.1157:[C]([C])[C][C][C][C][c][c]c([c])[O];153.0543:c1([C])[c]c([c]c(c1[C][O])[O])[O];212.1529:[C]([C])[C][C][C][C][C][c]c(c([c])[O])C(=O)[O];229.1603:[C](=[C])[C][C]=[C][C][C][C][C][C][C][C][c][c]c([c])[O];245.1528:[C]([C])=[C][C][C][C][C][C][C][C]c1[c]c([c]c([c]1)[O])[O];271.1696:[C](=[C])[C][C]=[C][C][C][C][C][C][C][C]c1[c]c([c]c([c]1)[O])[O];272.1717:[C](=[C])[C][C]=[C][C][C][C][C][C][C][C]c1[c]c([c]c([c]1)[O])[O];283.17:[C]([C])=[C][C][C]=[C][C][C][C][C][C][C][C]c1[c]c([c]c([c]1)[O])[O];285.1854:[C]([C])=[C][C][C]=[C][C][C][C][C][C][C][C]c1[c]c([c]c([c]1)[O])[O];297.1848:[C]([C])[C]=[C][C][C]=[C][C][C][C][C][C][C][C]c1[c]c([c]c([c]1)[O])[O];298.1878:[C]([C])[C]=[C][C][C]=[C][C][C][C][C][C][C][C]c1[c]c([c]c([c]1)[O])[O];318.2318:[C]([C])=[C][C][C]=[C][C][C][C][C][C][C][C]c1[c]c([c]c(c1[C][O])[O])[O];335.236:[C]([C])[C]=[C][C][C]=[C][C][C][C][C][C][C][C][c]c(c([c][c][O])[O])C(=O)[O];353.2469:[C]([C])[C][C][C][C]=[C][C][C]=[C][C][C][C][C][C][C][C]c1[c][c][c][c]c1C(=O)[O];354.2507:[C]([C])[C][C][C][C]=[C][C][C]=[C][C][C][C][C][C][C][C]c1[c][c][c][c]c1C(=O)[O];371.2571:[C]([C])[C][C][C][C]=[C][C][C]=[C][C][C][C][C][C][C][C]c1[c][c][c]c(c1C(=O)[O])[O];372.2594:[C]([C])[C][C][C][C]=[C][C][C]=[C][C][C][C][C][C][C][C]c1[c][c][c]c(c1C(=O)[O])[O] 388.261359632 CNP0238421 C24H36O4 81.0695:[C6H8]+H+;83.0483:[C5H6O]+H+;83.0853:[C6H10]+H+;93.0698:[C7H10-H]+;95.0858:[C7H10]+H+;96.0885:[C7H13-H]+;107.0855:[C8H12-H]+;109.1008:[C8H12]+H+;121.1019:[C9H14-H]+;149.0234:[C8H5O3]+;151.1157:[C10H15O]+;153.0543:[C8H7O3+H]+H+;212.1529:[C12H17O3+2H]+H+;229.1603:[C16H23O-2H]+;245.1528:[C16H21O2]+;271.1696:[C18H23O2]+;272.1717:[C18H23O2]+H+;283.17:[C19H25O2-2H]+;285.1854:[C19H25O2]+;297.1848:[C20H27O2-2H]+;298.1878:[C20H27O2-H]+;318.2318:[C20H27O3+2H]+H+;335.236:[C20H28O4+2H]+H+;353.2469:[C24H32O2]+H+;354.2507:[C24H32O2+H]+H+;371.2571:[C24H34O3]+H+;372.2594:[C24H34O3+H]+H+ UHFFFAOYSA UTSVDFSWOSZXBB 742.137593523094 81.0695_54.8;83.0483_50.5;83.0853_60.2;93.0698_118.2;95.0858_128.9;96.0885_46.2;107.0855_58.0;109.1008_47.3;121.1019_54.8;149.0234_104.2;151.1157_48.3;153.0543_43.0;212.1529_103.1;229.1603_47.3;245.1528_118.2;271.1696_440.4;272.1717_98.8;283.17_51.6;285.1854_225.6;297.1848_171.9;298.1878_67.7;318.2318_68.7;335.236_709.0;353.2469_999.0;354.2507_290.0;371.2571_204.1;372.2594_63.4 27 62 805 805_CNP0238421 0.8552916264597873 0.8285141148430059 InChI=1S/C24H36O4/c1-22(14-25)8-4-9-24(3)19(22)7-10-23(2)17-13-18(26)16(12-21(27)28)11-15(17)5-6-20(23)24/h11,15,17,19-20,25H,4-10,12-14H2,1-3H3,(H,27,28) 1156.0;1244.0;1056.0;1492.0;1392.0;1392.0;1856.0;1144.0;1044.0;1856.0;1144.0;1856.0;1244.0;696.0;1044.0;1492.0;1056.0;1156.0;1156.0;1056.0;1156.0;1056.0;796.0;1392.0;1492.0;720.0;820.0;360.0;460.0 2 81.0695:[C]([C][C])[C]([C])[C];83.0483:[C]([C][C])[C][C][O];83.0853:[C]([C][C])[C]([C])[C];93.0698:[C]1[C][C][C][C]([C])[C]1;95.0858:[C]1[C][C][C][C]([C])[C]1;96.0885:[C][C][C][C]([C])[C][C];105.0702:[C]1[C][C]([C])[C][C]([C])[C]1;107.0855:[C]1[C][C][C]([C])[C][C]1[C];109.1008:[C]1[C][C][C]([C])[C][C]1[C];119.0861:[C]1[C][C]([C])[C]([C])[C]([C])[C]1;121.1019:[C]1[C][C][C]([C])[C]([C])[C]1[C];133.0995:[C]1[C][C]([C])[C]C([C])([C][C])[C]1;151.1157:[C]1[C][C][C]([C])[C]([C][C])[C]1[C][O];153.0543:[C]1[C]=C([C]C(=O)[O])C([C][C]1)=O;229.1603:[C]1[C][C]2[C]=[C]C([C][C]2C3([C])[C][C][C][C]([C])[C]13)=O;245.1528:[C]1[C][C]([C]=[C][C]C(=O)[O])[C]C2([C])[C][C][C][C]([C])[C]12;271.1696:[C]1[C][C]2[C]=C([C][C]=O)C([C][C]2C3([C])[C][C][C][C]([C])[C]13)=O;272.1717:[C]1[C][C]2[C]=C([C][C]=O)C([C][C]2C3([C])[C][C][C][C]([C])[C]13)=O;283.17:[C]1[C][C]2[C]=C([C][C]=O)C([C][C]2C3([C])[C][C][C]C([C])([C])[C]13)=O;285.1854:[C]1[C][C]2[C]=C([C][C]=O)C([C][C]2C3([C])[C][C][C]C([C])([C])[C]13)=O;297.1848:[C]1[C][C]2[C]=C([C][C]=O)C([C][C]2C3([C])[C][C][C]C([C])([C][C])[C]13)=O;298.1878:[C]1[C][C]2[C]=C([C][C]=O)C([C][C]2C3([C])[C][C][C]C([C])([C][C])[C]13)=O;318.2318:[C]1[C][C]2[C]=C([C]C(=O)[O])C([C][C]2C3([C])[C][C][C]C([C])([C][C])[C]13)=O;335.236:[C]([C][C])C([C])([C][O])[C][C][C][C]([C])[C]1[C]C(C(=[C][C]1[C])[C]C(=O)[O])=O;336.2405:[C]([C][C])C([C])([C][O])[C][C][C][C]([C])[C]1[C]C(C(=[C][C]1[C])[C]C(=O)[O])=O;353.2469:[C]1[C][C]2[C]=C([C][C]=O)C([C][C]2C3([C])[C][C][C]4C([C])([C][C][C]C4([C])[C]13)[C])=O;354.2507:[C]1[C][C]2[C]=C([C][C]=O)C([C][C]2C3([C])[C][C][C]4C([C])([C][C][C]C4([C])[C]13)[C])=O;371.2571:[C]1[C][C]2[C]=C([C]C(=O)[O])C([C][C]2C3([C])[C][C][C]4C([C])([C][C][C]C4([C])[C]13)[C])=O;372.2594:[C]1[C][C]2[C]=C([C]C(=O)[O])C([C][C]2C3([C])[C][C][C]4C([C])([C][C][C]C4([C])[C]13)[C])=O 388.261359632 CNP0320908 C24H36O4 81.0695:[C6H10-H]+;83.0483:[C5H9O-2H]+;83.0853:[C6H10]+H+;93.0698:[C7H10-H]+;95.0858:[C7H10]+H+;96.0885:[C7H12]+;105.0702:[C8H11-2H]+;107.0855:[C8H12-H]+;109.1008:[C8H12]+H+;119.0861:[C9H13-2H]+;121.1019:[C9H14-H]+;133.0995:[C10H15-2H]+;151.1157:[C10H17O-2H]+;153.0543:[C8H8O3]+H+;229.1603:[C16H21O]+;245.1528:[C16H22O2-H]+;271.1696:[C18H22O2]+H+;272.1717:[C18H22O2+H]+H+;283.17:[C19H24O2-H]+;285.1854:[C19H24O2]+H+;297.1848:[C20H26O2-H]+;298.1878:[C20H26O2]+;318.2318:[C20H28O3+H]+H+;335.236:[C20H30O4]+H+;336.2405:[C20H30O4+H]+H+;353.2469:[C24H32O2]+H+;354.2507:[C24H32O2+H]+H+;371.2571:[C24H34O3]+H+;372.2594:[C24H34O3+H]+H+ UHFFFAOYSA CHJONXUANHYMAN 736.1134845848073 81.0695_54.8;83.0483_50.5;83.0853_60.2;93.0698_118.2;95.0858_128.9;96.0885_46.2;105.0702_59.1;107.0855_58.0;109.1008_47.3;119.0861_72.0;121.1019_54.8;133.0995_66.6;151.1157_48.3;153.0543_43.0;229.1603_47.3;245.1528_118.2;271.1696_440.4;272.1717_98.8;283.17_51.6;285.1854_225.6;297.1848_171.9;298.1878_67.7;318.2318_68.7;335.236_709.0;336.2405_139.6;353.2469_999.0;354.2507_290.0;371.2571_204.1;372.2594_63.4 29 62 805 805_CNP0320908 0.9657701326114665 0.8234574929416921 InChI=1S/C24H36O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-20-23(25)21(27-3)19-22(24(20)26)28-5-2/h4,7-8,10-11,19,25-26H,1,5-6,9,12-18H2,2-3H3 348.0;1572.0;448.0;1160.0;712.0;612.0;696.0;1160.0;348.0;448.0;1160.0;348.0;1772.0;1160.0;908.0;1936.0;708.0;1572.0;448.0;1784.0;1684.0;1784.0;1684.0;808.0;612.0;712.0;720.0;820.0;360.0;460.0 2 81.0695:[C](=[C])[C][C]=[C][C];83.0483:[C]([C])[C][c][c][O];83.0853:[C](=[C])[C][C]=[C][C];91.0538:[C]([C])[C]=[C][C][C]=[C];93.0698:[C](=[C])[C][C]=[C][C][C];95.0858:[C](=[C])[C][C]=[C][C][C];96.0885:[C]([C])=[C][C][C][C][C];105.0702:[C]([C])[C]=[C][C][C]=[C][C];107.0855:[C](=[C])[C][C]=[C][C][C]=[C];109.1008:[C](=[C])[C][C]=[C][C][C]=[C];119.0861:[C]([C])[C]=[C][C][C]=[C][C][C];121.1019:[C](=[C])[C][C]=[C][C][C]=[C][C];130.0725:c([c][c]O[C])([c][O])O[C];133.0995:[C]([C])[C]=[C][C][C]=[C][C][C][C];149.0234:[C]([C])Oc1[c][c]c([c]c1[O])[O];151.1157:[C]([C])[C][C][C][C][C][C][c][c][O];153.0543:c1([C])c(c([c][c]c1[O])O[C])[O];212.1529:[C]([C])[C][C][C][C][C]c(c([c]O[C])[O])[c][O];255.1561:[C]([C])Oc1[c]c(c(c([C][C][C][C][C])c1[O])[O])O[C];272.1717:[C](=[C])[C][C]=[C][C][C]=[C][C][C][C][C][C][C][C][c]c([c][O])[O];285.1854:[C](=[C])[C][C]=[C][C][C]=[C][C][C][C][C][C][C][C]c(c([c])[O])[c][O];297.1848:[C](=[C])[C][C]=[C][C][C]=[C][C][C][C][C][C][C][C]c(c([c][c])[O])[c][O];298.1878:[C](=[C])[C][C]=[C][C][C]=[C][C][C][C][C][C][C][C]c(c([c][c])[O])[c][O];318.2318:[C]([C])=[C][C][C]=[C][C][C][C][C][C][C][C]c1c(c([c][c]c1[O])O[C])[O];335.236:[C]([C])Oc1[c]c(c(c([C][C][C][C][C][C][C][C]=[C][C][C])c1[O])[O])O[C];336.2405:[C]([C])Oc1[c]c(c(c([C][C][C][C][C][C][C][C]=[C][C][C])c1[O])[O])O[C];353.2469:[C](=[C])[C][C]=[C][C][C]=[C][C][C][C][C][C][C][C]c1[c]c([c]c([c]1)O[C][C])O[C];354.2507:[C](=[C])[C][C]=[C][C][C]=[C][C][C][C][C][C][C][C]c1[c]c([c]c([c]1)O[C][C])O[C];371.2571:[C](=[C])[C][C]=[C][C][C]=[C][C][C][C][C][C][C][C]c1[c]c([c]c(c1[O])O[C][C])O[C];372.2594:[C](=[C])[C][C]=[C][C][C]=[C][C][C][C][C][C][C][C]c1[c]c([c]c(c1[O])O[C][C])O[C] 388.261359632 CNP0113947 C24H36O4 81.0695:[C6H9]+;83.0483:[C5H7O]+;83.0853:[C6H9+H]+H+;91.0538:[C7H9-2H]+;93.0698:[C7H10-H]+;95.0858:[C7H10]+H+;96.0885:[C7H12]+;105.0702:[C8H11-2H]+;107.0855:[C8H11]+;109.1008:[C8H11+H]+H+;119.0861:[C9H13-2H]+;121.1019:[C9H13]+;130.0725:[C6H7O3+2H]+H+;133.0995:[C10H15-2H]+;149.0234:[C8H7O3-2H]+;151.1157:[C10H16O-H]+;153.0543:[C8H8O3]+H+;212.1529:[C12H19O3]+H+;255.1561:[C14H21O4+H]+H+;272.1717:[C18H26O2-2H]+;285.1854:[C19H26O2-H]+;297.1848:[C20H27O2-2H]+;298.1878:[C20H27O2-H]+;318.2318:[C20H28O3+H]+H+;335.236:[C20H30O4]+H+;336.2405:[C20H30O4+H]+H+;353.2469:[C24H32O2]+H+;354.2507:[C24H32O2+H]+H+;371.2571:[C24H34O3]+H+;372.2594:[C24H34O3+H]+H+ UHFFFAOYSA SUAPARZKDSPGMY 731.620806063924 81.0695_54.8;83.0483_50.5;83.0853_60.2;91.0538_68.7;93.0698_118.2;95.0858_128.9;96.0885_46.2;105.0702_59.1;107.0855_58.0;109.1008_47.3;119.0861_72.0;121.1019_54.8;130.0725_74.1;133.0995_66.6;149.0234_104.2;151.1157_48.3;153.0543_43.0;212.1529_103.1;255.1561_43.0;272.1717_98.8;285.1854_225.6;297.1848_171.9;298.1878_67.7;318.2318_68.7;335.236_709.0;336.2405_139.6;353.2469_999.0;354.2507_290.0;371.2571_204.1;372.2594_63.4 30 62 805 805_CNP0113947 0.8489106914972497 0.8219304637457094 InChI=1S/C24H36O4/c1-6-7-8-12-19(4)24-22(26)15-14-18(3)21(25)13-10-9-11-17(2)20(5)16-23(27)28-24/h8,10,12-15,18-20,22,24,26H,2,6-7,9,11,16H2,1,3-5H3 696.0;696.0;696.0;1244.0;1044.0;796.0;448.0;1244.0;796.0;696.0;1539.0;796.0;1044.0;1903.0;1532.0;1539.0;696.0;1244.0;796.0;1168.0;1168.0;1508.0;1256.0;1156.0;1256.0;1268.0;708.0;696.0;796.0;1203.0;1103.0;360.0;460.0 2 81.0695:[C]([C][C][C]=[C])=[C];83.0483:[C](=[C])C([C][C])=O;83.0853:[C]([C])C(=[C])[C][C];91.0538:[C]([C][C]C(=[C])[C])=[C];93.0698:[C]([C][C]C(=[C])[C])=[C];95.0858:[C]([C])C(=[C])[C]([C])[C];96.0885:[C]([C])[C][C]=[C][C][C];105.0702:[C]([C][C]C(=[C])[C][C])=[C];107.0855:[C]([C][C]C(=[C])[C][C])=[C];109.1008:[C]([C][C]C(=[C])[C][C])=[C];119.0861:[C]([C][C])=[C][C][C]([C])[C]=[C];121.1019:[C]([C][C]C(=[C])[C]([C])[C])=[C];130.0725:[C]([C])[C]([C][O])OC([C])=O;131.0848:[C]([C][C][C]=[C])=[C][C][C]([C])[C];133.0995:[C]([C])[C][C]=[C][C]([C])[C][C][C];145.1003:[C]([C][C][C]=[C])=[C][C][C]([C])[C]=[C];151.1157:[C]([C][C]C(=[C])[C]([C])[C])=[C][C]=O;153.0543:[C]([C])=[C][C]([C])[C]([C][O])O[C]=O;212.1529:[C]([C])[C][C]=[C][C]([C])[C]([C]([C]=[C])[O])O[C]=O;229.1603:[C]([C])[C][C]=[C][C]([C])[C][C][C]=[C][C]([C])C([C]=[C])=O;245.1528:[C]([C])[C][C]=[C][C]([C])[C]([C][C]=[C][C]([C])C([C]=[C])=O)[O];255.1561:[C](=[C][C]([C])[C]=O)[C]([C]([C]([C])[C])OC([C][C][C])=O)[O];271.1696:[C]([C])=[C][C]([C])[C][C]([C]=[C][C]([C])C([C]=[C][C][C][C]=[C])=O)[O];272.1717:[C]([C])=[C][C]([C])[C][C]([C]=[C][C]([C])C([C]=[C][C][C][C]=[C])=O)[O];285.1854:[C]([C])[C]=[C][C]([C])[C][C]([C]=[C][C]([C])C([C]=[C][C][C][C]=[C])=O)[O];298.1878:[C]([C])[C][C]=[C][C]([C])[C]([C][C]=[C][C]([C])C([C]=[C][C][C][C]=[C])=O)[O];318.2318:[C]([C])[C][C]=[C][C]([C])[C]([C]([C]=[C][C]([C])C([C]=[C][C][C][C]=[C])=O)[O])[O];335.236:[C]([C])[C][C]=[C][C]([C])[C]([C]([C]=[C][C]([C])C([C]=[C])=O)[O])OC([C][C][C])=O;336.2405:[C]([C])[C][C]=[C][C]([C])[C]([C]([C]=[C][C]([C])C([C]=[C])=O)[O])OC([C][C][C])=O;353.2469:[C]([C])[C][C]=[C][C]([C])[C]1[C][C]=[C][C]([C])[C][C]=[C][C][C]C(=[C])[C]([C])[C]C(=O)O1;354.2507:[C]([C])[C][C]=[C][C]([C])[C]1[C][C]=[C][C]([C])[C][C]=[C][C][C]C(=[C])[C]([C])[C]C(=O)O1;371.2571:[C]([C])[C][C]=[C][C]([C])[C]1[C][C]=[C][C]([C])C([C]=[C][C][C]C(=[C])[C]([C])[C]C(=O)O1)=O;372.2594:[C]([C])[C][C]=[C][C]([C])[C]1[C][C]=[C][C]([C])C([C]=[C][C][C]C(=[C])[C]([C])[C]C(=O)O1)=O 388.261359632 CNP0287370 C24H36O4 81.0695:[C6H8]+H+;83.0483:[C5H6O]+H+;83.0853:[C6H10]+H+;91.0538:[C7H9-2H]+;93.0698:[C7H9]+;95.0858:[C7H12-H]+;96.0885:[C7H13-H]+;105.0702:[C8H11-2H]+;107.0855:[C8H12-H]+;109.1008:[C8H12]+H+;119.0861:[C9H12-H]+;121.1019:[C9H14-H]+;130.0725:[C6H9O3]+H+;131.0848:[C10H13-2H]+;133.0995:[C10H15-2H]+;145.1003:[C11H14-H]+;151.1157:[C10H14O]+H+;153.0543:[C8H11O3-2H]+;212.1529:[C12H18O3+H]+H+;229.1603:[C16H22O-H]+;245.1528:[C16H22O2-H]+;255.1561:[C14H20O4+2H]+H+;271.1696:[C18H25O2-2H]+;272.1717:[C18H25O2-H]+;285.1854:[C19H27O2-2H]+;298.1878:[C20H28O2-2H]+;318.2318:[C20H30O3]+;335.236:[C20H30O4]+H+;336.2405:[C20H30O4+H]+H+;353.2469:[C24H34O2-H]+;354.2507:[C24H34O2]+;371.2571:[C24H34O3]+H+;372.2594:[C24H34O3+H]+H+ UHFFFAOYSA QMKURYHUAZUOJP 730.2640798930843 81.0695_54.8;83.0483_50.5;83.0853_60.2;91.0538_68.7;93.0698_118.2;95.0858_128.9;96.0885_46.2;105.0702_59.1;107.0855_58.0;109.1008_47.3;119.0861_72.0;121.1019_54.8;130.0725_74.1;131.0848_69.8;133.0995_66.6;145.1003_65.5;151.1157_48.3;153.0543_43.0;212.1529_103.1;229.1603_47.3;245.1528_118.2;255.1561_43.0;271.1696_440.4;272.1717_98.8;285.1854_225.6;298.1878_67.7;318.2318_68.7;335.236_709.0;336.2405_139.6;353.2469_999.0;354.2507_290.0;371.2571_204.1;372.2594_63.4 33 62 805 805_CNP0287370 0.8793848609004415 0.816878966332681 InChI=1S/C24H36O4/c1-13(2)16-7-8-22(5)9-10-23(6)18(20(16)22)11-19-17(12-24(23,25)28-19)21-26-14(3)15(4)27-21/h12-15,18-19,21,25H,7-11H2,1-6H3 1144.0;1268.0;960.0;1244.0;1044.0;1144.0;1244.0;1244.0;1044.0;1144.0;1244.0;796.0;1244.0;1244.0;1504.0;696.0;1492.0;796.0;696.0;1268.0;1068.0;1280.0;1180.0;820.0;1060.0;1592.0;1280.0;1180.0;360.0;460.0 2 81.0695:[C]1[C][C]=[C][C]1[C];83.0483:[C]([C])[C]([C])O[C];83.0853:[C][C][C][C]([C])[C];91.0538:[C]1[C][C]=[C]C1([C])[C];93.0698:[C]1[C][C]=[C]C1([C])[C];95.0858:[C]1[C][C]=[C]C1([C])[C];96.0885:[C]1[C][C]=[C]C1([C])[C];105.0702:[C]1[C]C([C][C])=[C][C]1[C];107.0855:[C]1[C]C([C][C])=[C][C]1[C];109.1008:[C]1[C]C([C][C])=[C][C]1[C];119.0861:[C]1[C]C([C][C])=[C]C1([C])[C];121.1019:[C]1[C]C([C]([C])[C])=[C][C]1[C];133.0995:[C]1[C]C([C][C])=[C]C1([C])[C][C];145.1003:[C]1[C][C]=C2[C][C]([C])[C][C]C12[C];212.1529:[C]([C])[C]([C])[C]([C]=[C][C]1O[C]([C])[C]([C])O1)[O];245.1528:[C]1[C][C]=C2[C]3[C][C]4[C]=[C]C(C3([C])[C][C]C12[C])([O])O4;255.1561:[C]([C])[C]([C])C1([C]=C([C]([C])O1)[C]2O[C]([C])[C]([C])O2)[O];271.1696:[C]1[C]C([C][C])=C2[C]3[C][C]4[C]=[C]C(C3([C])[C][C]C12[C])([O])O4;272.1717:[C]1[C]C([C][C])=C2[C]3[C][C]4[C]=[C]C(C3([C])[C][C]C12[C])([O])O4;283.17:[C]1[C]C([C][C])=C2[C]3[C][C]4C(=[C]C(C3([C])[C][C]C12[C])([O])O4)[C];285.1854:[C]1[C]C([C][C])=C2[C]3[C][C]4C(=[C]C(C3([C])[C][C]C12[C])([O])O4)[C];297.1848:[C]1[C]C([C]([C])[C])=C2[C]3[C][C]4C(=[C][C](C3([C])[C][C]C12[C])O4)[C][O];298.1878:[C]1[C]C([C]([C])[C])=C2[C]3[C][C]4C(=[C][C](C3([C])[C][C]C12[C])O4)[C][O];318.2318:[C]1[C]C([C]([C])[C])=C2[C]3[C][C]4C(=[C]C(C3([C])[C][C]C12[C])([O])O4)[C][O];335.236:[C]([C])C1([C])[C][C]C2([C])[C]([C][C]3C(=[C]C2([O])O3)[C]4O[C]([C])[C]([C])O4)[C]1;336.2405:[C]([C])C1([C])[C]([C][C]2C(=[C]C1([O])O2)[C]3O[C]([C])[C]([C])O3)[C]=[C][C]([C])[C];353.2469:[C]1[C]C([C]([C])[C])=C2[C]3[C][C]4C(=[C][C](C3([C])[C][C]C12[C])O4)[C]O[C]([C])[C][C];354.2507:[C]1[C]C([C]([C])[C])=C2[C]3[C][C]4C(=[C][C](C3([C])[C][C]C12[C])O4)[C]O[C]([C])[C][C];371.2571:[C]1[C]C([C]([C])[C])=C2[C]3[C][C]4C(=[C][C](C3([C])[C][C]C12[C])O4)[C]5O[C]([C])[C]([C])O5;372.2594:[C]1[C]C([C]([C])[C])=C2[C]3[C][C]4C(=[C][C](C3([C])[C][C]C12[C])O4)[C]5O[C]([C])[C]([C])O5 388.261359632 CNP0071504 C24H36O4 81.0695:[C6H7+H]+H+;83.0483:[C5H9O-2H]+;83.0853:[C6H11]+;91.0538:[C7H9-2H]+;93.0698:[C7H9]+;95.0858:[C7H9+H]+H+;96.0885:[C7H9+2H]+H+;105.0702:[C8H11-2H]+;107.0855:[C8H11]+;109.1008:[C8H11+H]+H+;119.0861:[C9H13-2H]+;121.1019:[C9H14-H]+;133.0995:[C10H15-2H]+;145.1003:[C11H15-2H]+;212.1529:[C12H18O3+H]+H+;245.1528:[C16H20O2]+H+;255.1561:[C14H21O4+H]+H+;271.1696:[C18H24O2-H]+;272.1717:[C18H24O2]+;283.17:[C19H25O2-2H]+;285.1854:[C19H25O2]+;297.1848:[C20H27O2-2H]+;298.1878:[C20H27O2-H]+;318.2318:[C20H28O3+H]+H+;335.236:[C20H29O4+H]+H+;336.2405:[C20H29O4+2H]+H+;353.2469:[C24H35O2-2H]+;354.2507:[C24H35O2-H]+;371.2571:[C24H34O3]+H+;372.2594:[C24H34O3+H]+H+ UHFFFAOYSA MOXLDRPILCQQSB 725.7759543482587 81.0695_54.8;83.0483_50.5;83.0853_60.2;91.0538_68.7;93.0698_118.2;95.0858_128.9;96.0885_46.2;105.0702_59.1;107.0855_58.0;109.1008_47.3;119.0861_72.0;121.1019_54.8;133.0995_66.6;145.1003_65.5;212.1529_103.1;245.1528_118.2;255.1561_43.0;271.1696_440.4;272.1717_98.8;283.17_51.6;285.1854_225.6;297.1848_171.9;298.1878_67.7;318.2318_68.7;335.236_709.0;336.2405_139.6;353.2469_999.0;354.2507_290.0;371.2571_204.1;372.2594_63.4 30 62 805 805_CNP0071504 0.8551260745603207 0.8157452442102113 InChI=1S/C24H36O4/c1-14(2)20(25)28-17-13-24-10-7-18-22(4,8-6-9-23(18,5)21(26)27)19(24)11-16(17)15(3)12-24/h14,16-19H,3,6-13H2,1-2,4-5H3,(H,26,27) 1392.0;1056.0;1392.0;1492.0;1392.0;1392.0;1492.0;1144.0;1044.0;1056.0;1144.0;1256.0;1056.0;1256.0;1056.0;1256.0;1256.0;1044.0;1244.0;1144.0;808.0;896.0;796.0;360.0;1144.0;1244.0;1203.0;1103.0;360.0;460.0 2 81.0695:[C](=[C])[C][C]([C])[C];83.0483:[C]([C])[C]([C])[C]=O;83.0853:[C]([C])[C]([C])[C][C];93.0698:[C]([C])[C]([C][C]=[C])[C];95.0858:[C]([C])[C]([C][C]=[C])[C];96.0885:[C]([C][C])[C]([C])[C][C];105.0702:C1(=[C])[C][C]([C])[C][C][C]1;107.0855:[C]1[C][C][C]([C])[C][C]1[C];109.1008:[C]1[C][C][C]([C])[C][C]1[C];119.0861:C1(=[C])[C][C]2[C][C][C]1[C][C]2;121.1019:[C]1[C][C][C]([C])[C]([C])[C]1[C];131.0848:C1(=[C])[C]C2([C])[C][C][C]1[C][C]2;133.0995:C1(=[C])[C]C2([C])[C][C][C]1[C][C]2;145.1003:[C]([C])C12[C]C(=[C])[C]([C][C]1)[C][C]2;151.1157:[C]1[C][C]C([C])([C]([C])[C]1[C])[C]=O;199.1487:[C]1[C][C]C([C])([C])[C]2[C][C]3C(=[C])[C]C12[C][C]3;229.1603:[C]([C])C1([C])[C][C][C]C23[C]C(=[C])[C]([C][C]12)[C]([C]3)[O];245.1528:[C]1[C][C]C([C])([C])[C]2[C][C]3C(=[C])[C]C12[C][C]3O[C]=O;271.1696:[C]([C][C])C1([C])[C][C][C]C23[C]C(=[C])[C]([C][C]12)[C]([C]3)O[C]=O;272.1717:[C]([C][C])C1([C])[C][C][C]C23[C]C(=[C])[C]([C][C]12)[C]([C]3)O[C]=O;285.1854:[C]1[C][C]C([C])([C]2[C][C]C34[C]C(=[C])[C]([C][C]3[C]12)[C][C]4)C(=O)[O];297.1848:[C]1[C][C][C]([C])[C]2[C][C]C34[C]C(=[C])[C]([C][C]3C12[C])[C]([C]4)O[C]=O;298.1878:[C]1[C][C][C]([C])[C]2[C][C]C34[C]C(=[C])[C]([C][C]3C12[C])[C]([C]4)O[C]=O;318.2318:[C]1[C][C]C([C])([C]2[C][C]C34[C]C(=[C])[C]([C][C]3C12[C])[C]([C]4)[O])C(=O)[O];335.236:[C]1[C][C]C([C])([C]2[C][C][C]3[C][C]([C][C][C]3C12[C])OC([C][C])=O)C(=O)[O];336.2405:[C]1[C][C]C([C])([C]2[C][C][C]3[C][C]([C][C][C]3C12[C])OC([C][C])=O)C(=O)[O];353.2469:[C]1[C][C]C([C])([C]2[C][C]C34[C]C(=[C])[C]([C][C]3C12[C])[C]([C]4)O[C][C]([C])[C])[C]=O;354.2507:[C]1[C][C]C([C])([C]2[C][C]C34[C]C(=[C])[C]([C][C]3C12[C])[C]([C]4)O[C][C]([C])[C])[C]=O;371.2571:[C]1[C][C]C([C])([C]2[C][C]C34[C]C(=[C])[C]([C][C]3C12[C])[C]([C]4)OC([C]([C])[C])=O)[C]=O;372.2594:[C]1[C][C]C([C])([C]2[C][C]C34[C]C(=[C])[C]([C][C]3C12[C])[C]([C]4)OC([C]([C])[C])=O)[C]=O 388.261359632 CNP0227085 C24H36O4 81.0695:[C6H8]+H+;83.0483:[C5H6O]+H+;83.0853:[C6H10]+H+;93.0698:[C7H10-H]+;95.0858:[C7H10]+H+;96.0885:[C7H12]+;105.0702:[C8H10-H]+;107.0855:[C8H12-H]+;109.1008:[C8H12]+H+;119.0861:[C9H11]+;121.1019:[C9H14-H]+;131.0848:[C10H13-2H]+;133.0995:[C10H13]+;145.1003:[C11H15-2H]+;151.1157:[C10H14O]+H+;199.1487:[C15H21-2H]+;229.1603:[C16H23O-2H]+;245.1528:[C16H21O2]+;271.1696:[C18H25O2-2H]+;272.1717:[C18H25O2-H]+;285.1854:[C19H26O2-H]+;297.1848:[C20H27O2-2H]+;298.1878:[C20H27O2-H]+;318.2318:[C20H29O3]+H+;335.236:[C20H29O4+H]+H+;336.2405:[C20H29O4+2H]+H+;353.2469:[C24H34O2-H]+;354.2507:[C24H34O2]+;371.2571:[C24H34O3]+H+;372.2594:[C24H34O3+H]+H+ UHFFFAOYSA HCTNHHCUTSJYMD 724.7686713977682 81.0695_54.8;83.0483_50.5;83.0853_60.2;93.0698_118.2;95.0858_128.9;96.0885_46.2;105.0702_59.1;107.0855_58.0;109.1008_47.3;119.0861_72.0;121.1019_54.8;131.0848_69.8;133.0995_66.6;145.1003_65.5;151.1157_48.3;199.1487_52.6;229.1603_47.3;245.1528_118.2;271.1696_440.4;272.1717_98.8;285.1854_225.6;297.1848_171.9;298.1878_67.7;318.2318_68.7;335.236_709.0;336.2405_139.6;353.2469_999.0;354.2507_290.0;371.2571_204.1;372.2594_63.4 30 62 805 805_CNP0227085 0.9660388752654645 0.8053184609381395 InChI=1S/C20H32N6O2/c1-28-15-19(27)23-12-18-11-16-3-6-26(18)14-17(16)13-24-7-9-25(10-8-24)20-21-4-2-5-22-20/h2,4-5,16-18H,3,6-15H2,1H3,(H,23,27) 1836.0;958.0;753.0;653.0;1570.0;753.0;1613.0;1570.0;1670.0;710.0;1713.0;1613.0;1013.0;1013.0;1201.0;1101.0;753.0;653.0;708.0;708.0;696.0;765.0;448.0;348.0;348.0;305.0;1349.0;1015.0;448.0;1466.0;1573.0;1586.0;1226.0;1226.0;360.0;460.0 2 83.0483:[C]([C])[N]c([n])[n];96.0885:[C]1[C][C][C]([C])[C][N]1;128.0618:[C]([C])[C]N=C([C]O[C])[O];129.0694:[C]([C])[C]N=C([C]O[C])[O];130.0725:[C]([C]N=C([C]O[C])[O])[N];131.0848:[C]([C])[C]N=C([C]O[C])[O];142.0752:[C][C][C][C]N=C([C]O[C])[O];143.0855:[C]([C])([C]N=C([C]O[C])[O])[N];145.1003:[C]([C])([C]N=C([C]O[C])[O])[N];151.1157:[c]1[c][c]nc(n1)N([C][C])[C][C];155.0856:[C]([C])[C][C][C]N=C([C]O[C])[O];157.1004:[C]([C])([C]N=C([C]O[C])[O])[N][C];169.1006:[C]1[C][C][C][C]([C]N=C([C][O])[O])[N]1;170.1092:[C]1[C][C][C][C]([C]N=C([C][O])[O])[N]1;181.1005:[C]1[C][C]([C]N=C([C]O[C])[O])[N][C][C]1;182.1069:[C]1[C][C]([C]N=C([C]O[C])[O])[N][C][C]1;183.1164:[C]1[C][C][C][C]([C]N=C([C]O[C])[O])[N]1;184.1243:[C]1[C][C][C][C]([C]N=C([C]O[C])[O])[N]1;196.1234:[C]1[C][C]2[C][C]([C]N=C([C][O])[O])N1[C][C]2;197.1314:[C]1[C][C]2[C][C]([C]N=C([C][O])[O])N1[C][C]2;199.1487:[C]1[C][C][C][C]([C]N=C([C]O[C])[O])N1[C];209.1309:[C]1[C][C]2[C][C]([C]N=C([C][O])[O])N1[C][C]2[C];210.1383:[C]1[C][C]2[C][C]([C]N=C([C]O[C])[O])N1[C][C]2;211.1477:[C]1[C][C]2[C][C]([C]N=C([C]O[C])[O])N1[C][C]2;212.1529:[C]1[C][C]2[C][C]([C]N=C([C]O[C])[O])N1[C][C]2;225.1635:[C]1[C][C]2[C][C]([C]N=C([C]O[C])[O])N1[C][C]2[C];245.1528:[c]1[c][c]nc(n1)N2[C][C]N([C][C]2)[C][C]([C][N][C])[C];271.1696:[c]1[c][c]nc(n1)[N][C][C][N][C][C]2[C]N3[C][C][C]2[C][C]3[C];285.1854:[c]1[c][c]nc(n1)N2[C][C]N([C][C]2)[C][C]3[C]N4[C][C][C]3[C][C]4;298.1878:[c]1[c][c]nc(n1)N2[C][C]N([C][C]2)[C][C]3[C][N][C]([C][C]3[C])[C][N];317.2259:[c]([c])n[c]N1[C][C]N([C][C]1)[C][C]2[C]N3[C][C][C]2[C][C]3[C]N=[C][O];318.2318:[C]1[C][C]2[C][C]([C]N=[C][C]O[C])N1[C][C]2[C]N3[C][C]N([C][C]3)[c][n];335.236:[C]1[C][C]2[C][C]([C]N=C([C]O[C])[O])N1[C][C]2[C]N3[C][C]N([C][C]3)[c][n];336.2405:[C]1[C][C]2[C][C]([C]N=C([C]O[C])[O])N1[C][C]2[C]N3[C][C]N([C][C]3)[c][n];371.2571:[c]1[c][c]nc(n1)N2[C][C]N([C][C]2)[C][C]3[C]N4[C][C][C]3[C][C]4[C]N=[C][C]O[C];372.2594:[c]1[c][c]nc(n1)N2[C][C]N([C][C]2)[C][C]3[C]N4[C][C][C]3[C][C]4[C]N=[C][C]O[C] 388.258674264 CNP0004191 C20H32N6O2 83.0483:[C3H4N3]+H+;96.0885:[C6H10N]+;128.0618:[C6H11NO2-H]+;129.0694:[C6H11NO2]+;130.0725:[C5H9N2O2]+H+;131.0848:[C6H11NO2+H]+H+;142.0752:[C7H12NO2]+;143.0855:[C6H11N2O2]+;145.1003:[C6H11N2O2+H]+H+;151.1157:[C8H11N3+H]+H+;155.0856:[C8H14NO2-H]+;157.1004:[C7H13N2O2]+;169.1006:[C8H13N2O2]+;170.1092:[C8H13N2O2]+H+;181.1005:[C9H15N2O2-2H]+;182.1069:[C9H15N2O2-H]+;183.1164:[C9H16N2O2-H]+;184.1243:[C9H16N2O2]+;196.1234:[C10H16N2O2]+;197.1314:[C10H16N2O2]+H+;199.1487:[C10H18N2O2]+H+;209.1309:[C11H18N2O2-H]+;210.1383:[C11H19N2O2-H]+;211.1477:[C11H19N2O2]+;212.1529:[C11H19N2O2]+H+;225.1635:[C12H21N2O2]+;245.1528:[C13H19N5]+;271.1696:[C15H22N5-H]+;285.1854:[C16H24N5-H]+;298.1878:[C16H24N6-2H]+;317.2259:[C17H26N5O]+H+;318.2318:[C17H27N5O]+H+;335.236:[C17H29N5O2]+;336.2405:[C17H29N5O2]+H+;371.2571:[C20H30N6O]+H+;372.2594:[C20H30N6O+H]+H+ UHFFFAOYSA UQYGRQNVOUCIOR 715.5047426005265 83.0483_50.5;96.0885_46.2;128.0618_85.9;129.0694_204.1;130.0725_74.1;131.0848_69.8;142.0752_43.0;143.0855_182.6;145.1003_65.5;151.1157_48.3;155.0856_204.1;157.1004_171.9;169.1006_279.3;170.1092_171.9;181.1005_106.3;182.1069_50.5;183.1164_161.1;184.1243_66.6;196.1234_85.9;197.1314_83.8;199.1487_52.6;209.1309_92.4;210.1383_66.6;211.1477_333.0;212.1529_103.1;225.1635_45.1;245.1528_118.2;271.1696_440.4;285.1854_225.6;298.1878_67.7;317.2259_77.3;318.2318_68.7;335.236_709.0;336.2405_139.6;371.2571_204.1;372.2594_63.4 36 62 805 805_CNP0004191 0.8370211786775811 0.8020495649448078 InChI=1S/C24H36O4/c1-14(2)20(25)28-19-15(3)16-7-8-18-22(4)10-6-11-23(5,21(26)27)17(22)9-12-24(18,19)13-16/h14,16-19H,3,6-13H2,1-2,4-5H3,(H,26,27) 1392.0;1056.0;1392.0;1492.0;1392.0;1392.0;1144.0;1044.0;1056.0;1144.0;1256.0;1056.0;1256.0;1056.0;1256.0;1256.0;1044.0;1244.0;1144.0;808.0;896.0;796.0;360.0;1392.0;1392.0;1203.0;1103.0;360.0;460.0 2 81.0695:[C][C][C]([C])[C]=[C];83.0483:[C]([C])[C]([C])[C]=O;83.0853:[C]([C])[C]([C])[C][C];93.0698:[C]([C][C]([C])[C]=[C])[C];95.0858:[C]([C][C]([C])[C]=[C])[C];96.0885:[C]([C][C])[C]([C])[C][C];107.0855:[C]1[C][C][C]([C])[C][C]1[C];109.1008:[C]1[C][C][C]([C])[C][C]1[C];119.0861:[C]1[C][C]2[C][C]([C]1)[C]C2=[C];121.1019:[C]1[C][C][C]([C])[C]([C])[C]1[C];131.0848:[C]1[C][C]2[C]C([C])([C]1)[C]C2=[C];133.0995:[C]1[C][C]2[C]C([C])([C]1)[C]C2=[C];145.1003:[C]1[C][C]2[C]C([C][C])([C]1)[C]C2=[C];151.1157:[C]1[C][C]C([C])([C]([C])[C]1[C])[C]=O;199.1487:[C]1[C][C]2[C]C3([C][C][C]C([C])([C])[C]13)[C]C2=[C];229.1603:[C]1[C][C]2[C]C3([C][C][C]C([C])([C][C])[C]13)[C](C2=[C])[O];245.1528:[C]1[C][C]2[C]C3([C][C][C]C([C])([C])[C]13)[C](C2=[C])O[C]=O;271.1696:[C]1[C][C]2[C]C3([C][C][C]C([C])([C][C][C])[C]13)[C](C2=[C])O[C]=O;272.1717:[C]1[C][C]2[C]C3([C][C][C]C([C])([C][C][C])[C]13)[C](C2=[C])O[C]=O;285.1854:[C]1[C][C]2[C]C3([C][C][C]4[C]([C][C][C]C4([C])C(=O)[O])[C]13)[C]C2=[C];297.1848:[C]1[C][C]2[C]C3([C][C][C]4C([C])([C][C][C][C]4[C])[C]13)[C](C2=[C])O[C]=O;298.1878:[C]1[C][C]2[C]C3([C][C][C]4C([C])([C][C][C][C]4[C])[C]13)[C](C2=[C])O[C]=O;318.2318:[C]1[C][C]2[C]C3([C][C][C]4C([C])([C][C][C]C4([C])C(=O)[O])[C]13)[C](C2=[C])[O];335.236:[C]([C])C([C])([C]1[C][C]C([C])([C]([C])C1([C])[C])[C]OC([C]([C])[C])=O)C(=O)[O];336.2405:[C]([C])C([C])([C]1[C][C]C([C])([C]([C])C1([C])[C])[C]OC([C]([C])[C])=O)C(=O)[O];353.2469:[C]1[C][C]2[C]C3([C][C][C]4C([C])([C][C][C]C4([C])[C]=O)[C]13)[C](C2=[C])O[C][C]([C])[C];354.2507:[C]1[C][C]2[C]C3([C][C][C]4C([C])([C][C][C]C4([C])[C]=O)[C]13)[C](C2=[C])O[C][C]([C])[C];371.2571:[C]1[C][C]2[C]C3([C][C][C]4C([C])([C][C][C]C4([C])[C]=O)[C]13)[C](C2=[C])OC([C]([C])[C])=O;372.2594:[C]1[C][C]2[C]C3([C][C][C]4C([C])([C][C][C]C4([C])[C]=O)[C]13)[C](C2=[C])OC([C]([C])[C])=O 388.261359632 CNP0212431 C24H36O4 81.0695:[C6H9]+;83.0483:[C5H6O]+H+;83.0853:[C6H10]+H+;93.0698:[C7H10-H]+;95.0858:[C7H10]+H+;96.0885:[C7H12]+;107.0855:[C8H12-H]+;109.1008:[C8H12]+H+;119.0861:[C9H11]+;121.1019:[C9H14-H]+;131.0848:[C10H13-2H]+;133.0995:[C10H13]+;145.1003:[C11H15-2H]+;151.1157:[C10H14O]+H+;199.1487:[C15H21-2H]+;229.1603:[C16H23O-2H]+;245.1528:[C16H21O2]+;271.1696:[C18H25O2-2H]+;272.1717:[C18H25O2-H]+;285.1854:[C19H26O2-H]+;297.1848:[C20H27O2-2H]+;298.1878:[C20H27O2-H]+;318.2318:[C20H29O3]+H+;335.236:[C20H31O4]+;336.2405:[C20H31O4]+H+;353.2469:[C24H34O2-H]+;354.2507:[C24H34O2]+;371.2571:[C24H34O3]+H+;372.2594:[C24H34O3+H]+H+ UHFFFAOYSA JJASVJBUFWUBBR 712.6004125748966 81.0695_54.8;83.0483_50.5;83.0853_60.2;93.0698_118.2;95.0858_128.9;96.0885_46.2;107.0855_58.0;109.1008_47.3;119.0861_72.0;121.1019_54.8;131.0848_69.8;133.0995_66.6;145.1003_65.5;151.1157_48.3;199.1487_52.6;229.1603_47.3;245.1528_118.2;271.1696_440.4;272.1717_98.8;285.1854_225.6;297.1848_171.9;298.1878_67.7;318.2318_68.7;335.236_709.0;336.2405_139.6;353.2469_999.0;354.2507_290.0;371.2571_204.1;372.2594_63.4 29 62 805 805_CNP0212431 0.967223276895385 0.7996862628325377 InChI=1S/C24H36O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h12,14,17-20,22,26H,4-11,13H2,1-3H3,(H,27,28) 1044.0;708.0;1044.0;1539.0;1244.0;1044.0;1044.0;1539.0;1244.0;1044.0;1244.0;1244.0;1392.0;1392.0;1056.0;796.0;796.0;696.0;1244.0;896.0;1044.0;1392.0;1492.0;720.0;820.0;360.0;460.0 2 81.0695:[C]1[C][C][C]([C])[C]1;83.0483:[C]([C][C][C])[C]=O;83.0853:[C][C][C][C]([C])[C];91.0538:[C]1[C][C][C]=[C][C]1[C];93.0698:[C]1[C][C]C([C])([C])[C]1;95.0858:[C]1[C][C]C([C])([C])[C]1;96.0885:[C]1[C][C]C([C])([C])[C]1;105.0702:[C]1[C][C][C]=C([C])[C]1[C];107.0855:[C]1[C][C]([C][C])[C]([C])[C]1;109.1008:[C]1[C][C]([C][C])[C]([C])[C]1;121.1019:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;133.0995:[C]1[C][C]C2([C])[C][C][C][C][C]12;151.1157:[C]([C])C1([C])C(=[C])[C][C]([C][C]1)[O];212.1529:[C]([C][C][C]([C])[C][C]C(=O)[O])[C][C][C]([C])[O];229.1603:[C]1[C]C([C]=C2[C][C][C]3[C][C]([C])[C][C][C]3C12[C])=O;245.1528:[C]1[C]C([C]=C2[C][C]([C]3[C][C]([C])[C][C][C]3C12[C])[O])=O;271.1696:[C]1[C][C]C2([C])[C][C][C]3[C]([C]12)[C]([C]C4=[C]C([C][C][C]43)=O)[O];272.1717:[C]1[C][C]C2([C])[C][C][C]3[C]([C]12)[C]([C]C4=[C]C([C][C][C]43)=O)[O];285.1854:[C]1[C][C]([C][C])C2([C])[C][C][C]3[C]([C]12)[C]([C]C(=[C][C]=O)[C]3[C])[O];298.1878:[C]1[C][C]([C])C2([C])[C][C][C]3[C]([C]12)[C]([C]C4=[C]C([C][C]C43[C])=O)[O];318.2318:[C]1[C][C]([C][C][C]C(=O)[O])C2([C])[C][C][C]3[C]([C]12)[C]([C]C(=[C])[C]3[C])[O];335.236:[C]1[C][C]([C]([C])[C][C]C(=O)[O])C([C])([C][C])[C]1[C][C]([C][C]=[C]C([C])=O)[O];336.2405:[C]1[C][C]([C]([C])[C][C]C(=O)[O])C([C])([C][C])[C]1[C][C]([C][C]=[C]C([C])=O)[O];353.2469:[C]1[C][C]([C]([C])[C][C][C]=O)C2([C])[C][C][C]3[C]([C]12)[C][C]C4=[C]C([C][C]C43[C])=O;354.2507:[C]1[C][C]([C]([C])[C][C][C]=O)C2([C])[C][C][C]3[C]([C]12)[C][C]C4=[C]C([C][C]C43[C])=O;371.2571:[C]1[C][C]([C]([C])[C][C]C(=O)[O])C2([C])[C][C][C]3[C]([C]12)[C][C]C4=[C]C([C][C]C43[C])=O;372.2594:[C]1[C][C]([C]([C])[C][C]C(=O)[O])C2([C])[C][C][C]3[C]([C]12)[C][C]C4=[C]C([C][C]C43[C])=O 388.261359632 CNP0248566 C24H36O4 81.0695:[C6H9]+;83.0483:[C5H7O]+;83.0853:[C6H11]+;91.0538:[C7H8-H]+;93.0698:[C7H11-2H]+;95.0858:[C7H11]+;96.0885:[C7H11]+H+;105.0702:[C8H10-H]+;107.0855:[C8H13-2H]+;109.1008:[C8H13]+;121.1019:[C9H15-2H]+;133.0995:[C10H15-2H]+;151.1157:[C10H14O]+H+;212.1529:[C12H20O3]+;229.1603:[C16H20O]+H+;245.1528:[C16H22O2-H]+;271.1696:[C18H24O2-H]+;272.1717:[C18H24O2]+;285.1854:[C19H27O2-2H]+;298.1878:[C20H28O2-2H]+;318.2318:[C20H29O3]+H+;335.236:[C20H30O4]+H+;336.2405:[C20H30O4+H]+H+;353.2469:[C24H32O2]+H+;354.2507:[C24H32O2+H]+H+;371.2571:[C24H34O3]+H+;372.2594:[C24H34O3+H]+H+ UHFFFAOYSA CFLVYJJIZHNITM 710.5006794239177 81.0695_54.8;83.0483_50.5;83.0853_60.2;91.0538_68.7;93.0698_118.2;95.0858_128.9;96.0885_46.2;105.0702_59.1;107.0855_58.0;109.1008_47.3;121.1019_54.8;133.0995_66.6;151.1157_48.3;212.1529_103.1;229.1603_47.3;245.1528_118.2;271.1696_440.4;272.1717_98.8;285.1854_225.6;298.1878_67.7;318.2318_68.7;335.236_709.0;336.2405_139.6;353.2469_999.0;354.2507_290.0;371.2571_204.1;372.2594_63.4 27 62 805 805_CNP0248566 0.9849845659383764 0.794091433344685 InChI=1S/C24H36O4/c1-5-22(2)14-11-18-17(15-22)7-8-19-23(3,12-6-13-24(18,19)4)16-28-21(27)10-9-20(25)26/h5,7,18-19H,1,6,8-16H2,2-4H3,(H,25,26) 796.0;1256.0;696.0;1492.0;1392.0;796.0;696.0;1244.0;1044.0;1044.0;1044.0;960.0;1244.0;796.0;1256.0;1156.0;1244.0;1144.0;696.0;1244.0;1144.0;1244.0;896.0;1156.0;696.0;796.0;1203.0;1103.0;360.0;460.0 2 81.0695:[C](=[C])C([C])([C])[C];83.0483:[C]([C])[C]([C])[C][O];83.0853:[C](=[C])C([C])([C])[C];91.0538:[C]1[C]=[C][C][C]([C])[C]1;93.0698:[C](=[C])[C]([C])[C][C]=[C];95.0858:[C](=[C])C([C])([C][C])[C];96.0885:[C](=[C])C([C])([C][C])[C];105.0702:[C]1[C][C]C(=[C])[C][C]1[C];107.0855:[C]1[C][C]C(=[C])[C][C]1[C];109.1008:[C]1[C][C][C]([C])[C][C]1[C];119.0861:[C](=[C])[C]1[C][C][C]C(=[C])[C]1;121.1019:[C](=[C])C1([C])[C][C][C][C][C]1;131.0848:[C](=[C])[C]1[C][C][C]C(=[C][C])[C]1;133.0995:[C](=[C])C1([C])[C][C][C]C(=[C])[C]1;151.1157:[C]1[C][C][C]([C])[C]([C])C1([C])[C][O];153.0543:[C]([C][C]=O)C(=O)O[C][C]([C])[C];199.1487:[C](=[C])[C]1[C][C][C]2C(=[C][C][C]C2([C])[C][C])[C]1;245.1528:[C]1[C]=[C][C]C2([C])[C][C][C]C([C])([C]OC([C][C])=O)[C]12;255.1561:[C]([C]C(=O)[O])C(=O)O[C]C1([C])[C][C][C][C]([C])[C]1[C];271.1696:[C](=[C])C1([C])[C][C][C]2C(=[C][C][C]([C]([C])[C]O[C]=O)[C]2[C])[C]1;272.1717:[C](=[C])C1([C])[C][C][C]2C(=[C][C][C]([C]([C])[C]O[C]=O)[C]2[C])[C]1;285.1854:[C](=[C])C1([C])[C][C][C]2C(=[C][C][C]([C]([C])[C]OC([C])=O)[C]2[C])[C]1;298.1878:[C](=[C])[C]1[C][C][C]2C(=[C][C][C]3C([C])([C][C][C]C23[C])[C]O[C]=O)[C]1;318.2318:[C]1[C]=C([C])[C]([C][C])C2([C])[C][C][C]C([C])([C]OC([C][C][C]=O)=O)[C]12;335.236:[C]1[C]=C([C])[C]([C][C])C2([C])[C][C][C]C([C])([C]OC([C][C]C(=O)[O])=O)[C]12;336.2405:[C]1[C]=C([C])[C]([C][C])C2([C])[C][C][C]C([C])([C]OC([C][C]C(=O)[O])=O)[C]12;353.2469:[C](=[C])C1([C])[C][C][C]2C(=[C][C][C]3C([C])([C][C][C]C23[C])[C]OC([C][C][C])=O)[C]1;354.2507:[C](=[C])C1([C])[C][C][C]2C(=[C][C][C]3C([C])([C][C][C]C23[C])[C]OC([C][C][C])=O)[C]1;371.2571:[C](=[C])C1([C])[C][C][C]2C(=[C][C][C]3C([C])([C][C][C]C23[C])[C]OC([C][C][C]=O)=O)[C]1;372.2594:[C](=[C])C1([C])[C][C][C]2C(=[C][C][C]3C([C])([C][C][C]C23[C])[C]OC([C][C][C]=O)=O)[C]1 388.261359632 CNP0236354 C24H36O4 81.0695:[C6H10-H]+;83.0483:[C5H9O-2H]+;83.0853:[C6H10]+H+;91.0538:[C7H8-H]+;93.0698:[C7H9]+;95.0858:[C7H12-H]+;96.0885:[C7H12]+;105.0702:[C8H11-2H]+;107.0855:[C8H11]+;109.1008:[C8H13]+;119.0861:[C9H11]+;121.1019:[C9H13]+;131.0848:[C10H13-2H]+;133.0995:[C10H14-H]+;151.1157:[C10H17O-2H]+;153.0543:[C8H10O3-H]+;199.1487:[C15H21-2H]+;245.1528:[C16H22O2-H]+;255.1561:[C14H22O4]+H+;271.1696:[C18H25O2-2H]+;272.1717:[C18H25O2-H]+;285.1854:[C19H27O2-2H]+;298.1878:[C20H28O2-2H]+;318.2318:[C20H28O3+H]+H+;335.236:[C20H30O4]+H+;336.2405:[C20H30O4+H]+H+;353.2469:[C24H34O2-H]+;354.2507:[C24H34O2]+;371.2571:[C24H34O3]+H+;372.2594:[C24H34O3+H]+H+ UHFFFAOYSA PIZWFWRAQHQQQV 705.5298173031904 81.0695_54.8;83.0483_50.5;83.0853_60.2;91.0538_68.7;93.0698_118.2;95.0858_128.9;96.0885_46.2;105.0702_59.1;107.0855_58.0;109.1008_47.3;119.0861_72.0;121.1019_54.8;131.0848_69.8;133.0995_66.6;151.1157_48.3;153.0543_43.0;199.1487_52.6;245.1528_118.2;255.1561_43.0;271.1696_440.4;272.1717_98.8;285.1854_225.6;298.1878_67.7;318.2318_68.7;335.236_709.0;336.2405_139.6;353.2469_999.0;354.2507_290.0;371.2571_204.1;372.2594_63.4 30 62 805 805_CNP0236354 0.8769802985420782 0.7765301639901562 InChI=1S/C24H36O4/c1-3-4-5-6-15-28-24-16-19(10-14-22(24)26)9-13-21(25)17-23(27)20-11-7-18(2)8-12-20/h7,10-11,14,16,18,20,23,26-27H,3-6,8-9,12-13,15,17H2,1-2H3 696.0;1044.0;696.0;348.0;348.0;908.0;708.0;808.0;1584.0;908.0;708.0;708.0;720.0;820.0;808.0;1156.0;696.0;796.0;720.0;820.0;360.0;460.0 2 81.0695:[C]1=[C][C][C][C][C]1;83.0483:[C](=[C])[C]([C])[C][O];83.0853:[C]=[C][C]([C])[C][C];95.0858:[C]1=[C][C]([C])[C][C][C]1;96.0885:[C]1=[C][C]([C])[C][C][C]1;105.0702:[C]1=[C][C]([C])[C][C][C]1[C];107.0855:[C]1=[C][C]([C])[C][C][C]1[C];109.1008:[C]1=[C][C]([C])[C][C][C]1[C];119.0861:[C]1=[C][C]([C])[C][C][C]1[C][C];121.1019:[C]1=[C][C]([C])[C][C][C]1[C][C];151.1157:[C]1=[C][C]([C])[C][C][C]1[C][C][C]=O;229.1603:[C]1=[C][C]([C])[C][C][C]1[C][C]C([C][C]c([c][c])[c])=O;245.1528:[C]([C])[C][C][C][C]Oc1[c]c([C][C]C([C])=O)[c][c][c]1;271.1696:[C]1=[C][C]([C])[C][C][C]1[C]([C]C([C][C]c2[c][c][c][c][c]2)=O)[O];272.1717:[C]1=[C][C]([C])[C][C][C]1[C]([C]C([C][C]c2[c][c][c][c][c]2)=O)[O];318.2318:[C]([C])[C][C][C][C]Oc1[c]c([C][C]C([C][C]([C][C][C])[O])=O)[c][c][c]1;335.236:[C]([C])[C][C][C][C]Oc1[c]c([C][C]C([C][C]([C][C][C])[O])=O)[c][c]c1[O];336.2405:[C]([C])[C][C][C][C]Oc1[c]c([C][C]C([C][C]([C][C][C])[O])=O)[c][c]c1[O];353.2469:[C]([C])[C][C][C][C]Oc1[c]c([C][C]C([C][C][C]2[C]=[C][C]([C])[C][C]2)=O)[c][c][c]1;354.2507:[C]([C])[C][C][C][C]Oc1[c]c([C][C]C([C][C][C]2[C]=[C][C]([C])[C][C]2)=O)[c][c][c]1;371.2571:[C]([C])[C][C][C][C]Oc1[c]c([C][C]C([C][C]([C]2[C]=[C][C]([C])[C][C]2)[O])=O)[c][c][c]1;372.2594:[C]([C])[C][C][C][C]Oc1[c]c([C][C]C([C][C]([C]2[C]=[C][C]([C])[C][C]2)[O])=O)[c][c][c]1 388.261359632 CNP0166893 C24H36O4 81.0695:[C6H8]+H+;83.0483:[C5H7O]+;83.0853:[C6H10]+H+;95.0858:[C7H11]+;96.0885:[C7H11]+H+;105.0702:[C8H11-2H]+;107.0855:[C8H11]+;109.1008:[C8H11+H]+H+;119.0861:[C9H13-2H]+;121.1019:[C9H13]+;151.1157:[C10H13O+H]+H+;229.1603:[C16H20O]+H+;245.1528:[C16H21O2]+;271.1696:[C18H22O2]+H+;272.1717:[C18H22O2+H]+H+;318.2318:[C20H28O3+H]+H+;335.236:[C20H30O4]+H+;336.2405:[C20H30O4+H]+H+;353.2469:[C24H32O2]+H+;354.2507:[C24H32O2+H]+H+;371.2571:[C24H34O3]+H+;372.2594:[C24H34O3+H]+H+ UHFFFAOYSA WEZKDYKXEGXVIS 689.9270810954383 81.0695_54.8;83.0483_50.5;83.0853_60.2;95.0858_128.9;96.0885_46.2;105.0702_59.1;107.0855_58.0;109.1008_47.3;119.0861_72.0;121.1019_54.8;151.1157_48.3;229.1603_47.3;245.1528_118.2;271.1696_440.4;272.1717_98.8;318.2318_68.7;335.236_709.0;336.2405_139.6;353.2469_999.0;354.2507_290.0;371.2571_204.1;372.2594_63.4 22 62 805 805_CNP0166893 0.837099968663959 0.7665646278500149 InChI=1S/C24H36O4/c1-14(25)24-20(27-21(2,3)28-24)13-19-17-7-6-15-12-16(26)8-10-22(15,4)18(17)9-11-23(19,24)5/h6,16-20,26H,7-13H2,1-5H3 1392.0;1044.0;1392.0;1520.0;1320.0;1392.0;1392.0;1156.0;1056.0;1256.0;1156.0;1056.0;1244.0;1492.0;1156.0;1144.0;1516.0;796.0;1244.0;1244.0;1144.0;1244.0;1268.0;1168.0;796.0;1392.0;1392.0;1203.0;1103.0;360.0;460.0 2 81.0695:[C][C]=[C][C]([C])[C];83.0483:[C](=[C])[C][C]([C])[O];83.0853:[C][C][C][C]([C])[C];91.0538:[C]1[C][C][C][C][C]1[C];93.0698:[C]1[C][C][C][C][C]1[C];95.0858:[C][C]=C([C])[C]([C])[C];96.0885:[C]([C])[C]([C])[C][C][C];105.0702:[C]1[C][C][C]C(=[C])[C]1[C];107.0855:[C]1[C][C][C]C(=[C])[C]1[C];109.1008:[C]1[C][C][C]C(=[C])[C]1[C];119.0861:[C][C]=C1[C][C][C][C][C]1[C];121.1019:[C][C]=C1[C][C][C][C][C]1[C];130.0725:C1([C])([C])O[C][C]([C]=O)O1;133.0995:[C]1[C]=[C]C([C])([C])[C]([C][C])[C]1;145.1003:[C]1[C]=C2[C][C][C][C]C2([C])[C][C]1;151.1157:[C]1[C]=C2[C][C]([C][C][C]2[C][C]1)[O];153.0543:C([C])(C1([C]([C][C][C]1[C])[O])[O])=O;212.1529:C([C])(C12[C]([C][C]C1([C])[C])OC([C])([C])O2)=O;229.1603:[C]1[C]=C2[C][C]([C][C][C]2[C]3[C][C][C]([C])[C]([C])[C]13)[O];271.1696:[C]1[C]=[C][C]([C])[C]2[C][C]C3([C])[C]([C][C]4[C]3OC([C])([C])O4)[C]12;272.1717:[C]1[C]=[C][C]([C])[C]2[C][C]C3([C])[C]([C][C]4[C]3OC([C])([C])O4)[C]12;285.1854:[C]1[C]=[C]C([C])([C])[C]2[C][C]C3([C])[C]([C][C]4[C]3OC([C])([C])O4)[C]12;297.1848:[C]1[C]=C2[C][C]([C][C]C2([C])[C]3[C][C]C4([C])[C]([C][C][C]4[C]=O)[C]13)[O];298.1878:[C]1[C]=C2[C][C]([C][C]C2([C])[C]3[C][C]C4([C])[C]([C][C][C]4[C]=O)[C]13)[O];318.2318:[C]1[C]=[C][C]([C])[C]2[C][C]C3([C])[C]([C][C]4C3(C([C])=O)OC([C])([C])O4)[C]12;335.236:[C]1[C][C]([C]C(=[C])C1([C])[C][C][C][C]([C])C2(C([C])=O)[C]OC([C])([C])O2)[O];336.2405:[C]([C][C][O])[C]([C])[C]([C])[C][C]1[C][C]2C(C([C])=O)(C1([C])[C])OC([C])([C])O2;353.2469:[C]1[C]=C2[C][C][C][C]C2([C])[C]3[C][C]C4([C])[C]([C][C]5C4([C][C])OC([C])([C])O5)[C]13;354.2507:[C]1[C]=C2[C][C][C][C]C2([C])[C]3[C][C]C4([C])[C]([C][C]5C4([C][C])OC([C])([C])O5)[C]13;371.2571:[C]1[C]=C2[C][C][C][C]C2([C])[C]3[C][C]C4([C])[C]([C][C]5C4(C([C])=O)OC([C])([C])O5)[C]13;372.2594:[C]1[C]=C2[C][C][C][C]C2([C])[C]3[C][C]C4([C])[C]([C][C]5C4(C([C])=O)OC([C])([C])O5)[C]13 388.261359632 CNP0345957 C24H36O4 81.0695:[C6H8]+H+;83.0483:[C5H7O]+;83.0853:[C6H10]+H+;91.0538:[C7H9-2H]+;93.0698:[C7H9]+;95.0858:[C7H10]+H+;96.0885:[C7H12]+;105.0702:[C8H10-H]+;107.0855:[C8H10]+H+;109.1008:[C8H10+2H]+H+;119.0861:[C9H12-H]+;121.1019:[C9H12]+H+;130.0725:[C6H7O3+2H]+H+;133.0995:[C10H14-H]+;145.1003:[C11H14-H]+;151.1157:[C10H13O+H]+H+;153.0543:[C8H10O3-H]+;212.1529:[C12H18O3+H]+H+;229.1603:[C16H23O-2H]+;271.1696:[C18H25O2-2H]+;272.1717:[C18H25O2-H]+;285.1854:[C19H27O2-2H]+;297.1848:[C20H27O2-2H]+;298.1878:[C20H27O2-H]+;318.2318:[C20H28O3+H]+H+;335.236:[C20H30O4]+H+;336.2405:[C20H31O4]+H+;353.2469:[C24H34O2-H]+;354.2507:[C24H34O2]+;371.2571:[C24H34O3]+H+;372.2594:[C24H34O3+H]+H+ UHFFFAOYSA XEFQRGKUCOMYSC 681.0729585132717 81.0695_54.8;83.0483_50.5;83.0853_60.2;91.0538_68.7;93.0698_118.2;95.0858_128.9;96.0885_46.2;105.0702_59.1;107.0855_58.0;109.1008_47.3;119.0861_72.0;121.1019_54.8;130.0725_74.1;133.0995_66.6;145.1003_65.5;151.1157_48.3;153.0543_43.0;212.1529_103.1;229.1603_47.3;271.1696_440.4;272.1717_98.8;285.1854_225.6;297.1848_171.9;298.1878_67.7;318.2318_68.7;335.236_709.0;336.2405_139.6;353.2469_999.0;354.2507_290.0;371.2571_204.1;372.2594_63.4 31 62 805 805_CNP0345957 0.8648187078315573 0.7592055196371993 InChI=1S/C24H36O4/c1-22(2)17-8-6-14-15-7-5-13-12-28-21(27)20(13)24(15,4)19(26)11-16(14)23(17,3)10-9-18(22)25/h5,14-17,19-21,26-27H,6-12H2,1-4H3 1492.0;796.0;1392.0;1492.0;1392.0;1392.0;1492.0;1392.0;1492.0;1392.0;796.0;1856.0;1856.0;1492.0;1156.0;1056.0;1156.0;1256.0;696.0;1392.0;1392.0;720.0;820.0;360.0;460.0 2 81.0695:[C]([C])[C]([C])[C][C];83.0483:C([C])([C]([C])[C])=O;83.0853:[C]([C])[C][C]([C])[C];93.0698:[C]1[C][C][C][C]([C])[C]1;95.0858:[C]1[C][C][C][C]([C])[C]1;96.0885:[C]([C][C])[C][C]([C])[C];107.0855:[C]1[C][C][C]([C])[C]([C])[C]1;109.1008:[C]1[C][C][C]([C])[C]([C])[C]1;121.1019:[C]1[C][C][C]C([C])([C][C])[C]1;130.0725:[C]([C][C]([C])[C][O])([O])O[C];151.1157:[C]1[C]C(C([C])([C])[C]([C])[C]1[C])=O;153.0543:[C]1[C]O[C]([C]1C([C])([C])[C][O])[O];212.1529:[C]1[C]O[C]([C]1C2([C])[C]([C])[C][C][C][C]2[O])[O];229.1603:[C]1[C]=[C][C]C2([C])[C]1[C]3[C][C][C][C]([C])[C]3[C][C]2[O];271.1696:[C]1[C]=C2[C]O[C]([C]2C3([C])[C]1[C]4[C][C][C][C]([C])[C]4[C][C]3)[O];272.1717:[C]1[C]=C2[C]O[C]([C]2C3([C])[C]1[C]4[C][C][C][C]([C])[C]4[C][C]3)[O];285.1854:[C]1[C]=C2[C]O[C]([C]2C3([C])[C]1[C]4[C][C][C]C([C])([C])[C]4[C][C]3)[O];298.1878:[C]1[C]=C2[C]O[C]([C]2C3([C])[C]1[C]4[C][C][C]C([C])([C][C])[C]4[C][C]3)[O];318.2318:[C]1[C]=C2[C]O[C]([C]2C3([C])[C]1[C]4[C][C][C]C([C])([C][C])[C]4[C][C]3[O])[O];335.236:[C]1[C]C(C([C])([C])[C]([C])C1([C])[C][C][C]([C]([C])[C]2C(=[C])[C]O[C]2[O])[O])=O;336.2405:[C]1[C][C][C]([C][C]([C]([C])[C][C]([O])O[C])[O])C2([C])[C][C]C(C([C])([C])[C]12)=O;353.2469:[C]1[C]=C2[C]O[C][C]2C3([C])[C]1[C]4[C][C][C]5C([C])([C])C([C][C]C5([C])[C]4[C][C]3)=O;354.2507:[C]1[C]=C2[C]O[C][C]2C3([C])[C]1[C]4[C][C][C]5C([C])([C])C([C][C]C5([C])[C]4[C][C]3)=O;371.2571:[C]1[C]=C2[C]O[C]([C]2C3([C])[C]1[C]4[C][C][C]5C([C])([C])C([C][C]C5([C])[C]4[C][C]3)=O)[O];372.2594:[C]1[C]=C2[C]O[C]([C]2C3([C])[C]1[C]4[C][C][C]5C([C])([C])C([C][C]C5([C])[C]4[C][C]3)=O)[O] 388.261359632 CNP0018151 C24H36O4 81.0695:[C6H10-H]+;83.0483:[C5H8O-H]+;83.0853:[C6H11]+;93.0698:[C7H10-H]+;95.0858:[C7H10]+H+;96.0885:[C7H12]+;107.0855:[C8H12-H]+;109.1008:[C8H12]+H+;121.1019:[C9H14-H]+;130.0725:[C6H10O3]+;151.1157:[C10H16O-H]+;153.0543:[C8H11O3-2H]+;212.1529:[C12H17O3+2H]+H+;229.1603:[C16H22O-H]+;271.1696:[C18H24O2-H]+;272.1717:[C18H24O2]+;285.1854:[C19H26O2-H]+;298.1878:[C20H28O2-2H]+;318.2318:[C20H30O3]+;335.236:[C20H30O4]+H+;336.2405:[C20H32O4]+;353.2469:[C24H32O2]+H+;354.2507:[C24H32O2+H]+H+;371.2571:[C24H34O3]+H+;372.2594:[C24H34O3+H]+H+ UHFFFAOYSA DRAYMSMYRZWEJR 674.5345801164246 81.0695_54.8;83.0483_50.5;83.0853_60.2;93.0698_118.2;95.0858_128.9;96.0885_46.2;107.0855_58.0;109.1008_47.3;121.1019_54.8;130.0725_74.1;151.1157_48.3;153.0543_43.0;212.1529_103.1;229.1603_47.3;271.1696_440.4;272.1717_98.8;285.1854_225.6;298.1878_67.7;318.2318_68.7;335.236_709.0;336.2405_139.6;353.2469_999.0;354.2507_290.0;371.2571_204.1;372.2594_63.4 25 62 805 805_CNP0018151 0.8636681881311081 0.7391660208248985 InChI=1S/C24H36O4/c1-14(19(25)26)15-8-10-24(5)17-6-7-18-21(2,12-13-22(18,3)20(27)28)16(17)9-11-23(15,24)4/h14-15,18H,6-13H2,1-5H3,(H,25,26)(H,27,28) 1392.0;1056.0;1392.0;1144.0;1044.0;1044.0;1492.0;1144.0;1044.0;1492.0;1144.0;1492.0;1144.0;1056.0;1156.0;1492.0;1244.0;1144.0;1244.0;896.0;1492.0;1656.0;720.0;820.0;360.0;460.0 2 81.0695:[C][C][C]=[C][C][C];83.0483:[C]([C])([C][C])[C]=O;83.0853:[C][C][C]([C])[C][C];93.0698:[C]1[C][C]([C])[C][C]1[C];95.0858:[C]1[C][C][C]([C])[C]1[C];96.0885:[C]1[C][C][C]([C])[C]1[C];105.0702:[C]1[C][C]=[C][C]([C])[C]1[C];107.0855:[C]1[C][C]([C])[C]([C])[C]1[C];109.1008:[C]1[C][C]([C])[C]([C])[C]1[C];119.0861:[C]1[C][C]=C([C])[C]([C])[C]1[C];121.1019:[C]([C])[C]1[C]([C])[C][C][C]1[C];133.0995:[C]1[C][C]=C([C][C])C([C])([C])[C]1;145.1003:[C]1[C][C]=[C]C2([C])[C][C][C]([C])[C]12;151.1157:[C]([C])[C]1[C]([C])[C][C]C1([C])[C]=O;229.1603:[C][C]C1=[C][C][C]C2([C])[C]([C][C]C12[C])[C]([C])[C]=O;245.1528:[C]1[C]C(=[C]C2([C])[C][C]C([C])([C]12)C(=O)[O])[C]([C])[C][C];271.1696:[C]1[C]C2=C([C][C]C3([C])[C]([C][C]C23[C])[C]C(=O)[O])[C]([C])[C]1;272.1717:[C]1[C]C2=C([C][C]C3([C])[C]([C][C]C23[C])[C]C(=O)[O])[C]([C])[C]1;285.1854:[C]1[C]C(=[C]C2([C])[C][C]C([C])([C]12)C(=O)[O])C3([C])[C][C][C][C]3[C];298.1878:[C]1[C]C2=C([C][C]C3([C])[C][C][C]C23[C])[C]4[C][C]C([C])([C]14)C(=O)[O];335.236:[C]([C]C(=[C][C])C1([C])[C][C]C([C])([C]1[C])C(=O)[O])[C]([C])[C][C]([C])C(=O)[O];336.2405:[C][C][C]([C]([C])C(=O)[O])[C]([C])[C][C][C]C1([C])[C][C]C([C])([C]1[C])C(=O)[O];353.2469:[C]1[C]C2=C([C][C]C3([C])[C]([C][C]C23[C])[C]([C])[C]=O)C4([C])[C][C]C([C])([C]14)[C]=O;354.2507:[C]1[C]C2=C([C][C]C3([C])[C]([C][C]C23[C])[C]([C])[C]=O)C4([C])[C][C]C([C])([C]14)[C]=O;371.2571:[C]1[C]C2=C([C][C]C3([C])[C]([C][C]C23[C])[C]([C])[C]=O)C4([C])[C][C]C([C])([C]14)C(=O)[O];372.2594:[C]1[C]C2=C([C][C]C3([C])[C]([C][C]C23[C])[C]([C])[C]=O)C4([C])[C][C]C([C])([C]14)C(=O)[O] 388.261359632 CNP0288073 C24H36O4 81.0695:[C6H8]+H+;83.0483:[C5H6O]+H+;83.0853:[C6H10]+H+;93.0698:[C7H10-H]+;95.0858:[C7H11]+;96.0885:[C7H11]+H+;105.0702:[C8H10-H]+;107.0855:[C8H12-H]+;109.1008:[C8H12]+H+;119.0861:[C9H12-H]+;121.1019:[C9H14-H]+;133.0995:[C10H14-H]+;145.1003:[C11H14-H]+;151.1157:[C10H14O]+H+;229.1603:[C16H22O-H]+;245.1528:[C16H22O2-H]+;271.1696:[C18H25O2-2H]+;272.1717:[C18H25O2-H]+;285.1854:[C19H27O2-2H]+;298.1878:[C20H28O2-2H]+;335.236:[C20H29O4+H]+H+;336.2405:[C20H31O4]+H+;353.2469:[C24H32O2]+H+;354.2507:[C24H32O2+H]+H+;371.2571:[C24H34O3]+H+;372.2594:[C24H34O3+H]+H+ UHFFFAOYSA IHPQSEQTJKDJKV 656.7300007667402 81.0695_54.8;83.0483_50.5;83.0853_60.2;93.0698_118.2;95.0858_128.9;96.0885_46.2;105.0702_59.1;107.0855_58.0;109.1008_47.3;119.0861_72.0;121.1019_54.8;133.0995_66.6;145.1003_65.5;151.1157_48.3;229.1603_47.3;245.1528_118.2;271.1696_440.4;272.1717_98.8;285.1854_225.6;298.1878_67.7;335.236_709.0;336.2405_139.6;353.2469_999.0;354.2507_290.0;371.2571_204.1;372.2594_63.4 26 62 805 805_CNP0288073 1.0 0.7215339183580969 InChI=1S/C24H36O4/c1-14(25)28-16-13-18-22(4)11-10-19(26)21(2,3)17(22)9-12-23(18,5)24(6)15(16)7-8-20(24)27/h7-8,15-18,20,27H,9-13H2,1-6H3 1256.0;796.0;1392.0;1492.0;1856.0;1392.0;1256.0;1492.0;1539.0;1256.0;1156.0;1056.0;1156.0;796.0;1256.0;1044.0;696.0;1392.0;1492.0;1203.0;1103.0;360.0;460.0 2 81.0695:[C]1=[C][C][C]([C])[C]1;83.0483:C([C])([C]([C])[C])=O;83.0853:[C][C][C][C]([C])[C];95.0858:[C]([C])[C]([C])[C][C][C];96.0885:[C]([C])[C]([C])[C][C][C];109.1008:[C][C][C]([C]([C])[C])[C][C];121.1019:[C]1[C][C]C([C])([C])[C][C]1[C];151.1157:[C]1[C]C(C([C])([C])[C]([C])[C]1[C])=O;153.0543:[C]1=[C][C]([C]O[C]=O)[C]([C])[C]1[O];212.1529:C([C])(=O)O[C]1[C][C][C]([C])C([C])([C]1)[C]([C])[O];229.1603:[C]1=[C][C]2[C][C][C]3[C]([C])[C][C][C]C3([C])C2([C])[C]1[O];245.1528:[C]1=[C][C]2[C]([C][C]3[C]([C])[C][C][C]C3([C])C2([C])[C]1[O])[O];271.1696:[C]1=[C][C]2[C]([C][C]3[C]([C])[C][C][C]C3([C])C2([C])[C]1)OC([C])=O;272.1717:[C]1=[C][C]2[C]([C][C]3[C]([C])[C][C][C]C3([C])C2([C])[C]1)OC([C])=O;285.1854:[C]1=[C][C]2[C]([C][C]3C([C])([C])[C][C][C]C3([C])C2([C])[C]1)OC([C])=O;298.1878:[C]1=[C][C]2[C]([C][C]3C([C])([C][C])[C][C][C]C3([C])C2([C])[C]1)OC([C])=O;318.2318:[C]1=[C][C]2[C]([C][C]3C([C])([C][C])[C][C][C]C3([C])C2([C])[C]1[O])OC([C])=O;335.236:[C]1=[C][C]([C]([C])OC([C])=O)C([C])([C]1[O])[C]([C])[C][C][C]C([C])([C])C([C])=O;336.2405:[C]1=[C][C]([C]([C])OC([C])=O)C([C])([C]1[O])[C]([C])[C][C][C]C([C])([C])C([C])=O;353.2469:[C]1=[C][C]2[C]([C][C]3C4([C])[C][C]C(C([C])([C])[C]4[C][C]C3([C])C2([C])[C]1)=O)O[C][C];354.2507:[C]1=[C][C]2[C]([C][C]3C4([C])[C][C]C(C([C])([C])[C]4[C][C]C3([C])C2([C])[C]1)=O)O[C][C];371.2571:[C]1=[C][C]2[C]([C][C]3C4([C])[C][C]C(C([C])([C])[C]4[C][C]C3([C])C2([C])[C]1)=O)OC([C])=O;372.2594:[C]1=[C][C]2[C]([C][C]3C4([C])[C][C]C(C([C])([C])[C]4[C][C]C3([C])C2([C])[C]1)=O)OC([C])=O 388.261359632 CNP0120232 C24H36O4 81.0695:[C6H6+2H]+H+;83.0483:[C5H8O-H]+;83.0853:[C6H10]+H+;95.0858:[C7H12-H]+;96.0885:[C7H12]+;109.1008:[C8H14-H]+;121.1019:[C9H14-H]+;151.1157:[C10H16O-H]+;153.0543:[C8H9O3]+;212.1529:[C12H17O3+2H]+H+;229.1603:[C16H23O-2H]+;245.1528:[C16H23O2-2H]+;271.1696:[C18H24O2-H]+;272.1717:[C18H24O2]+;285.1854:[C19H26O2-H]+;298.1878:[C20H28O2-2H]+;318.2318:[C20H30O3]+;335.236:[C20H30O4]+H+;336.2405:[C20H30O4+H]+H+;353.2469:[C24H34O2-H]+;354.2507:[C24H34O2]+;371.2571:[C24H34O3]+H+;372.2594:[C24H34O3+H]+H+ UHFFFAOYSA RCMYBWOAYFVOPI 641.064331160311 81.0695_54.8;83.0483_50.5;83.0853_60.2;95.0858_128.9;96.0885_46.2;109.1008_47.3;121.1019_54.8;151.1157_48.3;153.0543_43.0;212.1529_103.1;229.1603_47.3;245.1528_118.2;271.1696_440.4;272.1717_98.8;285.1854_225.6;298.1878_67.7;318.2318_68.7;335.236_709.0;336.2405_139.6;353.2469_999.0;354.2507_290.0;371.2571_204.1;372.2594_63.4 23 62 805 805_CNP0120232 0.8609620841521357 0.7176140558195359 InChI=1S/C24H36O4/c1-15(25)28-14-22(3)17-10-13-23(4)18(21(17,2)12-11-19(22)26)8-6-16-7-9-20(27)24(16,23)5/h7,9,16-18,20,27H,6,8,10-14H2,1-5H3 1256.0;1044.0;1392.0;1156.0;1056.0;1256.0;1392.0;1156.0;1056.0;1256.0;796.0;1156.0;1044.0;796.0;1244.0;1244.0;1144.0;1244.0;896.0;1044.0;1392.0;1392.0;1203.0;1103.0;360.0;460.0 2 81.0695:[C]1=[C][C][C]([C])[C]1;83.0483:[C][C]C([C][C])=O;83.0853:[C]([C])[C]([C])[C][C];91.0538:[C]1=[C][C]([C])[C]([C])[C]1;93.0698:[C]1=[C][C]([C])[C]([C])[C]1;95.0858:[C]1=[C][C]([C])[C]([C])[C]1;96.0885:[C]([C])[C][C]([C])[C][C];105.0702:[C][C][C]1[C]=[C][C][C]1[C];107.0855:[C][C][C]1[C]=[C][C][C]1[C];109.1008:[C][C][C]1[C]=[C][C][C]1[C];130.0725:C([C])(=O)O[C][C]([C])[C]=O;145.1003:[C]1[C][C]2[C]=[C][C]C2([C])[C]([C])[C]1;151.1157:[C]1[C]C([C]([C])[C]([C][C])[C]1[C])=O;212.1529:[C]1[C]C(C([C])([C]OC([C])=O)[C]([C])[C]1[C])=O;229.1603:[C]1[C][C]2[C]=[C][C](C2([C])C3([C])[C][C][C][C]([C])[C]13)[O];271.1696:[C]1[C][C]2[C]=[C][C](C2([C])C3([C])[C][C][C][C]([C][C][C]=O)[C]13)[O];272.1717:[C]1[C][C]2[C]=[C][C](C2([C])C3([C])[C][C][C][C]([C][C][C]=O)[C]13)[O];285.1854:[C]1=[C][C]C([C])([C]1[O])C2([C])[C][C][C]3C([C])([C][C]C([C]3[C])=O)[C]2;298.1878:[C]1[C][C]2[C]=[C][C](C2([C])C3([C])[C][C][C]4[C]([C][C]C([C]4[C])=O)[C]13)[O];318.2318:[C]1[C][C][C]([C])C2([C])[C][C][C]3C([C])([C][C]C(C3([C])[C]O[C]=O)=O)[C]12;335.236:[C]1[C][C](C([C])([C])[C]([C])C1([C])[C]([C])[C][O])C([C])([C]OC([C])=O)C([C])=O;336.2405:[C]1[C][C](C([C])([C])[C]([C])C1([C])[C]([C])[C][O])C([C])([C]OC([C])=O)C([C])=O;353.2469:[C]1[C][C]2[C]=[C][C]C2([C])C3([C])[C][C][C]4C([C])([C][C]C(C4([C])[C]O[C][C])=O)[C]13;354.2507:[C]1[C][C]2[C]=[C][C]C2([C])C3([C])[C][C][C]4C([C])([C][C]C(C4([C])[C]O[C][C])=O)[C]13;371.2571:[C]1[C][C]2[C]=[C][C]C2([C])C3([C])[C][C][C]4C([C])([C][C]C(C4([C])[C]OC([C])=O)=O)[C]13;372.2594:[C]1[C][C]2[C]=[C][C]C2([C])C3([C])[C][C][C]4C([C])([C][C]C(C4([C])[C]OC([C])=O)=O)[C]13 388.261359632 CNP0227567 C24H36O4 81.0695:[C6H6+2H]+H+;83.0483:[C5H7O]+;83.0853:[C6H10]+H+;91.0538:[C7H8-H]+;93.0698:[C7H8]+H+;95.0858:[C7H8+2H]+H+;96.0885:[C7H12]+;105.0702:[C8H10-H]+;107.0855:[C8H10]+H+;109.1008:[C8H10+2H]+H+;130.0725:[C6H8O3+H]+H+;145.1003:[C11H14-H]+;151.1157:[C10H15O]+;212.1529:[C12H18O3+H]+H+;229.1603:[C16H23O-2H]+;271.1696:[C18H25O2-2H]+;272.1717:[C18H25O2-H]+;285.1854:[C19H27O2-2H]+;298.1878:[C20H28O2-2H]+;318.2318:[C20H29O3]+H+;335.236:[C20H31O4]+;336.2405:[C20H31O4]+H+;353.2469:[C24H34O2-H]+;354.2507:[C24H34O2]+;371.2571:[C24H34O3]+H+;372.2594:[C24H34O3+H]+H+ UHFFFAOYSA DLHMIGHUNOKCMU 637.5816340998024 81.0695_54.8;83.0483_50.5;83.0853_60.2;91.0538_68.7;93.0698_118.2;95.0858_128.9;96.0885_46.2;105.0702_59.1;107.0855_58.0;109.1008_47.3;130.0725_74.1;145.1003_65.5;151.1157_48.3;212.1529_103.1;229.1603_47.3;271.1696_440.4;272.1717_98.8;285.1854_225.6;298.1878_67.7;318.2318_68.7;335.236_709.0;336.2405_139.6;353.2469_999.0;354.2507_290.0;371.2571_204.1;372.2594_63.4 26 62 805 805_CNP0227567 0.8827634722039122 0.7056741742469728 InChI=1S/C24H36O4/c1-21-11-7-18-23(3)10-4-9-22(2,16-28-20(27)6-5-19(25)26)17(23)8-12-24(18,15-21)14-13-21/h13-14,17-18H,4-12,15-16H2,1-3H3,(H,25,26) 1256.0;1256.0;1056.0;1492.0;1392.0;1392.0;1392.0;1044.0;1144.0;1044.0;796.0;696.0;1244.0;796.0;1592.0;1256.0;1156.0;1244.0;696.0;1244.0;1144.0;1244.0;896.0;1392.0;1392.0;1203.0;1103.0;360.0;460.0 2 81.0695:[C]([C][C])[C]([C])[C];83.0483:[C]([C])[C]([C])[C][O];83.0853:[C]([C][C])[C]([C])[C];91.0538:[C]1=[C][C]([C])[C][C]1[C];93.0698:[C]1=[C]C([C])([C])[C][C]1;95.0858:[C]([C])C([C])([C]=[C])[C];96.0885:[C]([C])C([C])([C]=[C])[C];105.0702:[C]1[C][C][C]2[C]=[C][C]1[C]2;107.0855:[C]1[C][C][C]2[C]=[C][C]1[C]2;109.1008:[C]1[C][C][C]([C])[C][C]1[C];119.0861:[C]1[C][C][C]2[C]=[C]C1([C])[C]2;121.1019:[C]1[C][C][C]2[C]=[C]C1([C])[C]2;131.0848:[C]1[C][C]C2([C][C])[C]=[C][C]1[C]2;133.0995:[C]1[C][C]C2([C])[C]=[C]C1([C])[C]2;145.1003:[C]1[C][C]([C][C])[C]2[C]=[C]C1([C])[C]2;151.1157:[C]1[C][C][C]([C])[C]([C])C1([C])[C][O];153.0543:[C]([C][C]=O)C(=O)O[C][C]([C])[C];199.1487:[C]([C])C1([C])[C][C][C]C23[C]=[C][C]([C][C][C]12)[C]3;255.1561:[C]([C]C(=O)[O])C(=O)O[C]C1([C])[C][C][C][C]([C])[C]1[C];271.1696:[C]1[C][C]2[C]([C])[C]([C][C]C32[C]=[C]C1([C])[C]3)[C]([C])[C]O[C]=O;272.1717:[C]1[C][C]2[C]([C])[C]([C][C]C32[C]=[C]C1([C])[C]3)[C]([C])[C]O[C]=O;285.1854:[C]1[C][C]2[C]([C])[C]([C][C]C32[C]=[C]C1([C])[C]3)[C]([C])[C]OC([C])=O;298.1878:[C]1[C][C]C2([C])[C]([C][C]C34[C]=[C][C]([C][C][C]23)[C]4)C1([C])[C]O[C]=O;335.236:[C]([C]C(=O)[O])C(=O)O[C]C([C])([C])[C]1[C][C][C]([C])[C]([C][C])C1([C])[C][C];336.2405:[C]([C]C(=O)[O])C(=O)O[C]C([C])([C])[C]1[C][C][C]([C])[C]([C][C])C1([C])[C][C];353.2469:[C]([C][C])C(=O)O[C]C1([C])[C][C][C]C2([C])[C]1[C][C]C34[C]=[C]C([C])([C][C][C]23)[C]4;354.2507:[C]([C][C])C(=O)O[C]C1([C])[C][C][C]C2([C])[C]1[C][C]C34[C]=[C]C([C])([C][C][C]23)[C]4;371.2571:[C]([C][C]=O)C(=O)O[C]C1([C])[C][C][C]C2([C])[C]1[C][C]C34[C]=[C]C([C])([C][C][C]23)[C]4;372.2594:[C]([C][C]=O)C(=O)O[C]C1([C])[C][C][C]C2([C])[C]1[C][C]C34[C]=[C]C([C])([C][C][C]23)[C]4 388.261359632 CNP0353512 C24H36O4 81.0695:[C6H11-2H]+;83.0483:[C5H9O-2H]+;83.0853:[C6H11]+;91.0538:[C7H8-H]+;93.0698:[C7H9]+;95.0858:[C7H11]+;96.0885:[C7H11]+H+;105.0702:[C8H9]+;107.0855:[C8H9+H]+H+;109.1008:[C8H13]+;119.0861:[C9H12-H]+;121.1019:[C9H12]+H+;131.0848:[C10H13-2H]+;133.0995:[C10H14-H]+;145.1003:[C11H15-2H]+;151.1157:[C10H17O-2H]+;153.0543:[C8H10O3-H]+;199.1487:[C15H21-2H]+;255.1561:[C14H22O4]+H+;271.1696:[C18H25O2-2H]+;272.1717:[C18H25O2-H]+;285.1854:[C19H27O2-2H]+;298.1878:[C20H28O2-2H]+;335.236:[C20H31O4]+;336.2405:[C20H31O4]+H+;353.2469:[C24H34O2-H]+;354.2507:[C24H34O2]+;371.2571:[C24H34O3]+H+;372.2594:[C24H34O3+H]+H+ UHFFFAOYSA ARXNJMYASVTMEU 626.9733563741117 81.0695_54.8;83.0483_50.5;83.0853_60.2;91.0538_68.7;93.0698_118.2;95.0858_128.9;96.0885_46.2;105.0702_59.1;107.0855_58.0;109.1008_47.3;119.0861_72.0;121.1019_54.8;131.0848_69.8;133.0995_66.6;145.1003_65.5;151.1157_48.3;153.0543_43.0;199.1487_52.6;255.1561_43.0;271.1696_440.4;272.1717_98.8;285.1854_225.6;298.1878_67.7;335.236_709.0;336.2405_139.6;353.2469_999.0;354.2507_290.0;371.2571_204.1;372.2594_63.4 29 62 805 805_CNP0353512 0.8531826089921862 0.6976431931549409 InChI=1S/C24H36O4/c1-14-12-21-19-7-6-17-13-18(28-16(3)26)8-10-22(17,4)20(19)9-11-23(21,5)24(14,27)15(2)25/h6,14,18-21,27H,7-13H2,1-5H3 1392.0;1056.0;1392.0;1420.0;1320.0;1392.0;1256.0;1056.0;1156.0;1256.0;1056.0;1492.0;1256.0;1056.0;1244.0;1492.0;1244.0;1144.0;1244.0;1044.0;1392.0;1392.0;1203.0;1103.0;360.0;460.0 2 81.0695:[C][C]=[C][C]([C])[C];83.0483:[C]([C])[C]C([C])=O;83.0853:[C]([C])[C][C][C][C];93.0698:[C]1[C][C][C][C][C]1[C];95.0858:[C]1[C][C][C][C][C]1[C];96.0885:[C]([C])[C][C][C]([C])[C];105.0702:[C]1[C][C][C]C(=[C])[C]1[C];107.0855:[C]1[C][C][C]C(=[C])[C]1[C];109.1008:[C]1[C][C][C]C(=[C])[C]1[C];119.0861:[C][C]=C1[C][C][C][C][C]1[C];121.1019:[C][C]=C1[C][C][C][C][C]1[C];133.0995:[C]1[C]=[C]C([C])([C])[C]([C][C])[C]1;145.1003:[C]1[C]=C2[C][C][C][C]C2([C])[C][C]1;151.1157:[C]1([C])[C][C]C([C])([C])[C]1C([C])=O;229.1603:[C]1[C]=[C][C]([C])[C]2[C][C]C3([C])[C]([C][C]([C])[C]3[O])[C]12;245.1528:[C]1[C]=[C]C([C])([C])[C]2[C][C]C([C])([C][C]12)[C](C([C])=O)[O];271.1696:[C]1[C]=C([C])[C]([C])[C]2[C][C]C3([C])[C]([C][C]C3(C([C])=O)[O])[C]12;272.1717:[C]1[C]=C([C])[C]([C])[C]2[C][C]C3([C])[C]([C][C]C3(C([C])=O)[O])[C]12;285.1854:[C]1[C]=[C]C([C])([C][C])[C]2[C][C]C3([C])[C]([C][C]C3(C([C])=O)[O])[C]12;318.2318:[C]1[C]=C2[C][C]([C][C]C2([C])[C]3[C][C]C([C])([C]([C])[C]13)[C][O])OC([C])=O;335.236:[C]1[C][C]([C]C(=[C])C1([C])[C][C][C][C]([C])C([C][C])(C([C])=O)[O])OC([C])=O;336.2405:[C]([C][C]OC([C])=O)[C]([C])[C]([C])[C][C]1[C][C]([C])C(C([C])=O)(C1([C])[C])[O];353.2469:[C]1[C]=C2[C][C]([C][C]C2([C])[C]3[C][C]C4([C])[C]([C][C]([C])[C]4[C][C])[C]13)OC([C])=O;354.2507:[C]1[C]=C2[C][C]([C][C]C2([C])[C]3[C][C]C4([C])[C]([C][C]([C])[C]4[C][C])[C]13)OC([C])=O;371.2571:[C]1[C]=C2[C][C]([C][C]C2([C])[C]3[C][C]C4([C])[C]([C][C]([C])[C]4C([C])=O)[C]13)OC([C])=O;372.2594:[C]1[C]=C2[C][C]([C][C]C2([C])[C]3[C][C]C4([C])[C]([C][C]([C])[C]4C([C])=O)[C]13)OC([C])=O 388.261359632 CNP0322597 C24H36O4 81.0695:[C6H8]+H+;83.0483:[C5H6O]+H+;83.0853:[C6H10]+H+;93.0698:[C7H10-H]+;95.0858:[C7H10]+H+;96.0885:[C7H12]+;105.0702:[C8H11-2H]+;107.0855:[C8H11]+;109.1008:[C8H11+H]+H+;119.0861:[C9H13-2H]+;121.1019:[C9H13]+;133.0995:[C10H14-H]+;145.1003:[C11H15-2H]+;151.1157:[C10H14O]+H+;229.1603:[C16H23O-2H]+;245.1528:[C16H22O2-H]+;271.1696:[C18H25O2-2H]+;272.1717:[C18H25O2-H]+;285.1854:[C19H27O2-2H]+;318.2318:[C20H29O3]+H+;335.236:[C20H30O4]+H+;336.2405:[C20H31O4]+H+;353.2469:[C24H34O2-H]+;354.2507:[C24H34O2]+;371.2571:[C24H34O3]+H+;372.2594:[C24H34O3+H]+H+ UHFFFAOYSA PBWPIBBLWBUSGM 619.8380362022756 81.0695_54.8;83.0483_50.5;83.0853_60.2;93.0698_118.2;95.0858_128.9;96.0885_46.2;105.0702_59.1;107.0855_58.0;109.1008_47.3;119.0861_72.0;121.1019_54.8;133.0995_66.6;145.1003_65.5;151.1157_48.3;229.1603_47.3;245.1528_118.2;271.1696_440.4;272.1717_98.8;285.1854_225.6;318.2318_68.7;335.236_709.0;336.2405_139.6;353.2469_999.0;354.2507_290.0;371.2571_204.1;372.2594_63.4 26 62 805 805_CNP0322597 0.8620967048128448 0.6760260357018865 InChI=1S/C24H36O4/c1-14-10-20-19(5-4-16-12-17(25)6-8-22(16,20)2)24(27)9-7-18(23(14,24)3)15-11-21(26)28-13-15/h11,14,16-20,25,27H,4-10,12-13H2,1-3H3 1492.0;1492.0;1392.0;1156.0;1056.0;1156.0;1156.0;1056.0;1056.0;1156.0;1156.0;1044.0;1056.0;1392.0;796.0;1392.0;1492.0;720.0;820.0;360.0;460.0 2 81.0695:[C]([C])[C][C][C][C];83.0483:[C]([C])[C]([C][C])[O];83.0853:[C]([C])[C][C][C][C];93.0698:[C]1[C][C][C][C][C]1[C];95.0858:[C]1[C][C][C][C][C]1[C];96.0885:[C]1[C][C][C][C][C]1[C];107.0855:[C]1[C][C][C][C]([C])[C]1[C];109.1008:[C]1[C][C][C][C]([C])[C]1[C];121.1019:[C][C][C]1[C][C][C][C][C]1[C];151.1157:[C]1[C][C]2[C][C]([C][C][C]2[C][C]1)[O];153.0543:[C]([C][C]C1=[C]C(=O)O[C]1)[C][O];245.1528:[C]1[C][C](C2=[C]C(=O)O[C]2)C3([C])[C]([C])[C][C][C]([C])[C]13;297.1848:[C]1[C][C][C]([C])[C]2[C][C]([C])C3([C])[C]([C][C][C]3[C]12)C4=[C]C(=O)O[C]4;298.1878:[C]1[C][C][C]([C])[C]2[C][C]([C])C3([C])[C]([C][C][C]3[C]12)C4=[C]C(=O)O[C]4;318.2318:[C]1[C][C][C]([C])[C]2[C][C]([C])C3([C])[C]([C][C]C3([C]12)[O])C4=[C]C(=O)O[C]4;335.236:[C]([C][C][C][C]([C])[O])[C]C1([C][C][C](C2=[C]C(=O)O[C]2)C1([C])[C]([C])[C])[O];336.2405:[C]([C][C][C][C]([C])[O])[C]C1([C][C][C](C2=[C]C(=O)O[C]2)C1([C])[C]([C])[C])[O];353.2469:[C]1[C][C]2[C][C][C][C]C2([C])[C]3[C][C]([C])C4([C])[C]([C][C][C]4[C]13)C5=[C]C(=O)O[C]5;354.2507:[C]1[C][C]2[C][C][C][C]C2([C])[C]3[C][C]([C])C4([C])[C]([C][C][C]4[C]13)C5=[C]C(=O)O[C]5;371.2571:[C]1[C][C]2[C][C][C][C]C2([C])[C]3[C][C]([C])C4([C])[C]([C][C]C4([C]13)[O])C5=[C]C(=O)O[C]5;372.2594:[C]1[C][C]2[C][C][C][C]C2([C])[C]3[C][C]([C])C4([C])[C]([C][C]C4([C]13)[O])C5=[C]C(=O)O[C]5 388.261359632 CNP0091100 C24H36O4 81.0695:[C6H10-H]+;83.0483:[C5H8O-H]+;83.0853:[C6H10]+H+;93.0698:[C7H10-H]+;95.0858:[C7H10]+H+;96.0885:[C7H10+H]+H+;107.0855:[C8H12-H]+;109.1008:[C8H12]+H+;121.1019:[C9H14-H]+;151.1157:[C10H15O]+;153.0543:[C8H9O3]+;245.1528:[C16H20O2]+H+;297.1848:[C20H26O2-H]+;298.1878:[C20H26O2]+;318.2318:[C20H28O3+H]+H+;335.236:[C20H30O4]+H+;336.2405:[C20H30O4+H]+H+;353.2469:[C24H32O2]+H+;354.2507:[C24H32O2+H]+H+;371.2571:[C24H34O3]+H+;372.2594:[C24H34O3+H]+H+ UHFFFAOYSA UKSKEBCWSOURRB 600.6317477220828 81.0695_54.8;83.0483_50.5;83.0853_60.2;93.0698_118.2;95.0858_128.9;96.0885_46.2;107.0855_58.0;109.1008_47.3;121.1019_54.8;151.1157_48.3;153.0543_43.0;245.1528_118.2;297.1848_171.9;298.1878_67.7;318.2318_68.7;335.236_709.0;336.2405_139.6;353.2469_999.0;354.2507_290.0;371.2571_204.1;372.2594_63.4 21 62 805 805_CNP0091100 0.8204975920997288 0.6755291862524369 InChI=1S/C24H36O4/c1-19-22(26)24(2,28-23(19)27)18-12-10-8-6-4-3-5-7-9-11-13-20-14-16-21(25)17-15-20/h14-17,25-26H,3-13,18H2,1-2H3 1256.0;1056.0;796.0;808.0;1572.0;1256.0;896.0;808.0;1572.0;1256.0;808.0;1572.0;908.0;808.0;708.0;808.0;908.0;708.0;448.0;796.0;908.0;908.0;348.0;1044.0;2184.0;2184.0;720.0;820.0;360.0;460.0 2 81.0695:[C]([C])[C][C][C][C];83.0483:[C]([C])=C([C][C])[O];83.0853:[C]([C])[C][C][C][C];91.0538:[c]1[c]c([C])[c][c][c]1;93.0698:[C]([C])[C]c([c])[c][c];95.0858:[C]([C])[C][C][C][C][C];96.0885:[C]([C])[C][C][C][C][C];105.0702:[C]([C])c1[c][c][c][c][c]1;107.0855:[C]([C])[C][C]c([c])[c][c];109.1008:[C]([C])[C][C][C][C][C][C];119.0861:[C]([C])[C]c1[c][c][c][c][c]1;121.1019:[C]([C])[C][C][C]c([c])[c][c];129.0694:[C]([C])[C][C]c1[c][c][c][c][c]1;130.0725:[C]([C])[C][C]c1[c][c][c][c][c]1;131.0848:[C]([C])[C][C]c1[c][c][c][c][c]1;133.0995:[C]([C])[C][C]c1[c][c][c][c][c]1;143.0855:[C]([C])[C][C][C]c1[c][c][c][c][c]1;145.1003:[C]([C])[C][C][C]c1[c][c][c][c][c]1;151.1157:[C]([C])[C][C]c1[c][c]c([c][c]1)[O];153.0543:[C]([C])[C]C1([C])C(=[C]C(=O)O1)[O];157.1004:[C]([C])[C][C][C][C]c1[c][c][c][c][c]1;199.1487:[C]([C][C][C][C][C][C]c1[c][c][c][c][c]1)[C][C];212.1529:[C]([C])[C][C][C][C]C1([C])C(=C([C])C(=O)O1)[O];318.2318:[C]([C][C][C][C][C][C]c1[c][c]c([c][c]1)[O])[C][C][C][C][C][C]O[C]=O;335.236:[C]([C][C][C][C][C][C][c][c][c][c][O])[C][C][C][C][C]C([C])([C][O])O[C]=O;336.2405:[C]([C][C][C][C][C][C][c][c][c][c][O])[C][C][C][C][C]C([C])([C][O])O[C]=O;353.2469:[C]([C][C][C][C][C][C]c1[c][c][c][c][c]1)[C][C][C][C][C]C2([C])[C]=C([C])C(=O)O2;354.2507:[C]([C][C][C][C][C][C]c1[c][c][c][c][c]1)[C][C][C][C][C]C2([C])[C]=C([C])C(=O)O2;371.2571:[C]([C][C][C][C][C][C]c1[c][c][c][c][c]1)[C][C][C][C][C]C2([C])C(=C([C])C(=O)O2)[O];372.2594:[C]([C][C][C][C][C][C]c1[c][c][c][c][c]1)[C][C][C][C][C]C2([C])C(=C([C])C(=O)O2)[O] 388.261359632 CNP0435081 C24H36O4 81.0695:[C6H11-2H]+;83.0483:[C5H7O]+;83.0853:[C6H12-H]+;91.0538:[C7H5+H]+H+;93.0698:[C7H9]+;95.0858:[C7H13-2H]+;96.0885:[C7H14-2H]+;105.0702:[C8H7+H]+H+;107.0855:[C8H11]+;109.1008:[C8H15-2H]+;119.0861:[C9H9+H]+H+;121.1019:[C9H13]+;129.0694:[C10H11-2H]+;130.0725:[C10H11-H]+;131.0848:[C10H11]+;133.0995:[C10H11+H]+H+;143.0855:[C11H13-2H]+;145.1003:[C11H13]+;151.1157:[C10H13O+H]+H+;153.0543:[C8H10O3-H]+;157.1004:[C12H15-2H]+;199.1487:[C15H21-2H]+;212.1529:[C12H19O3]+H+;318.2318:[C20H29O3]+H+;335.236:[C20H31O4]+;336.2405:[C20H31O4]+H+;353.2469:[C24H32O2]+H+;354.2507:[C24H32O2+H]+H+;371.2571:[C24H34O3]+H+;372.2594:[C24H34O3+H]+H+ UHFFFAOYSA VSEIDKRSJSYZRQ 600.1903097634577 81.0695_54.8;83.0483_50.5;83.0853_60.2;91.0538_68.7;93.0698_118.2;95.0858_128.9;96.0885_46.2;105.0702_59.1;107.0855_58.0;109.1008_47.3;119.0861_72.0;121.1019_54.8;129.0694_204.1;130.0725_74.1;131.0848_69.8;133.0995_66.6;143.0855_182.6;145.1003_65.5;151.1157_48.3;153.0543_43.0;157.1004_171.9;199.1487_52.6;212.1529_103.1;318.2318_68.7;335.236_709.0;336.2405_139.6;353.2469_999.0;354.2507_290.0;371.2571_204.1;372.2594_63.4 30 62 805 805_CNP0435081 0.7917556354887946 0.6541508827744216 InChI=1S/C24H36O4/c1-9-15(2)11-19(6)23(26)20(7)13-17(4)10-16(3)12-18(5)21-14-22(25)24(8,27)28-21/h10,12-15,17,19,27H,9,11H2,1-8H3 696.0;960.0;796.0;1420.0;1320.0;1224.0;1324.0;1056.0;796.0;696.0;1160.0;960.0;1772.0;1256.0;1056.0;1420.0;796.0;348.0;1056.0;808.0;1056.0;1056.0;1256.0;1256.0;1156.0;1256.0;1203.0;1103.0;360.0;460.0 2 81.0695:C([C])(=[C])[C]=[C][C];83.0483:[C]([C])C([C][C])=O;83.0853:[C]([C])([C])[C][C][C];91.0538:[C]([C])[C]=C([C])[C]=[C];93.0698:[C]([C])[C]=C([C])[C]=[C];95.0858:C([C])(=[C][C]([C])[C])[C];96.0885:C([C])(=[C][C]([C])[C])[C];105.0702:C([C])(=[C])[C]=C([C])[C]=[C];107.0855:[C]([C])=[C][C]([C])[C]=[C][C];109.1008:[C]([C])=[C][C]([C])[C]=[C][C];119.0861:C([C])(=[C][C]([C])[C]=[C][C])[C];121.1019:C([C])(=[C][C]([C])[C]=[C][C])[C];130.0725:[C]([C])[C]OC([C])([C]=O)[O];131.0848:C([C])(=[C][C][C])[C]=C([C])[C]=[C];133.0995:C([C])(=[C][C][C])[C]=C([C])[C]=[C];145.1003:C([C])(=[C][C]([C])[C])[C]=C([C])[C]=[C];151.1157:[C]([C])([C])[C][C]([C])C(C([C])=[C])=O;153.0543:C([C])(=[C])C1=[C]C(C([C])([O])O1)=O;229.1603:C([C])(=[C][C]([C])[C]=C([C])C([C][C])=O)[C]=C([C])[C]=[C];245.1528:C([C])(=[C][C]([C])[C]=[C][C])[C]=C([C])C1=[C]C([C]([C])O1)=O;271.1696:C([C])(=[C][C]([C])[C]=C([C])C([C]([C])[C])=O)[C]=C([C])[C]=[C][C]=O;272.1717:C([C])(=[C][C]([C])[C]=C([C])C([C]([C])[C])=O)[C]=C([C])[C]=[C][C]=O;285.1854:[C]([C])[C][C]([C])C(C([C])=[C][C]([C])[C]=C([C])[C]=C([C])C(=[C])[O])=O;297.1848:[C]([C])[C][C]([C])C(C([C])=[C][C]([C])[C]=C([C])[C]=C([C])[C]=[C][C]=O)=O;298.1878:[C]([C])[C][C]([C])C(C([C])=[C][C]([C])[C]=C([C])[C]=C([C])[C]=[C][C]=O)=O;318.2318:[C]([C])[C][C]([C])C(C([C])=[C][C]([C])[C]=C([C])[C]=C([C])C(=[C][C]=O)[O])=O;353.2469:[C]([C])[C]([C])[C][C]([C])C(C([C])=[C][C]([C])[C]=C([C])[C]=C([C])C1=[C][C][C]([C])O1)=O;354.2507:[C]([C])[C]([C])[C][C]([C])C(C([C])=[C][C]([C])[C]=C([C])[C]=C([C])C1=[C][C][C]([C])O1)=O;371.2571:[C]([C])[C]([C])[C][C]([C])C(C([C])=[C][C]([C])[C]=C([C])[C]=C([C])C1=[C]C([C]([C])O1)=O)=O;372.2594:[C]([C])[C]([C])[C][C]([C])C(C([C])=[C][C]([C])[C]=C([C])[C]=C([C])C1=[C]C([C]([C])O1)=O)=O 388.261359632 CNP0434134 C24H36O4 81.0695:[C6H8]+H+;83.0483:[C5H7O]+;83.0853:[C6H12-H]+;91.0538:[C7H8-H]+;93.0698:[C7H8]+H+;95.0858:[C7H10]+H+;96.0885:[C7H10+H]+H+;105.0702:[C8H9]+;107.0855:[C8H12-H]+;109.1008:[C8H12]+H+;119.0861:[C9H13-2H]+;121.1019:[C9H13]+;130.0725:[C6H7O3+2H]+H+;131.0848:[C10H13-2H]+;133.0995:[C10H13]+;145.1003:[C11H14-H]+;151.1157:[C10H16O-H]+;153.0543:[C8H9O3]+;229.1603:[C16H21O]+;245.1528:[C16H19O2+H]+H+;271.1696:[C18H23O2]+;272.1717:[C18H23O2]+H+;285.1854:[C19H27O2-2H]+;297.1848:[C20H27O2-2H]+;298.1878:[C20H27O2-H]+;318.2318:[C20H27O3+2H]+H+;353.2469:[C24H34O2-H]+;354.2507:[C24H34O2]+;371.2571:[C24H34O3]+H+;372.2594:[C24H34O3+H]+H+ UHFFFAOYSA SQFWAARIQWJLTA 581.1962368976076 81.0695_54.8;83.0483_50.5;83.0853_60.2;91.0538_68.7;93.0698_118.2;95.0858_128.9;96.0885_46.2;105.0702_59.1;107.0855_58.0;109.1008_47.3;119.0861_72.0;121.1019_54.8;130.0725_74.1;131.0848_69.8;133.0995_66.6;145.1003_65.5;151.1157_48.3;153.0543_43.0;229.1603_47.3;245.1528_118.2;271.1696_440.4;272.1717_98.8;285.1854_225.6;297.1848_171.9;298.1878_67.7;318.2318_68.7;353.2469_999.0;354.2507_290.0;371.2571_204.1;372.2594_63.4 30 62 805 805_CNP0434134 0.7779622392530766 0.6498235930120381 InChI=1S/C24H36O4/c1-15(12-13-27-18(4)25)8-9-20-17(3)16(2)14-22-21(20)10-11-23(24(22,6)7)28-19(5)26/h14-15,23H,8-13H2,1-7H3 1256.0;1256.0;808.0;1772.0;1572.0;1572.0;1572.0;1144.0;1572.0;1572.0;1144.0;1584.0;1244.0;1144.0;1044.0;1144.0;1244.0;1044.0;1967.0;1244.0;908.0;808.0;908.0;808.0;348.0;1244.0;448.0;796.0;896.0;1056.0;1224.0;1324.0;1686.0;843.0;743.0 2 81.0695:[C]([C])[C][C]([C])[C];83.0483:[C]([C])([C]([C])[C])[O];83.0853:[C][C][C]([C])[C][C];91.0538:c([C])([c])c([C])[c][C];93.0698:c([C])([c])c([C])[c][C];95.0858:[C]([C])[c]c([C])[c][C];96.0885:[C]([C][C][C])[c][c][C];105.0702:c1([C])[c][c][c][c]c1[C];107.0855:[C]([C])[c]c([C])c([C])[c];109.1008:[C]([C][C]([C])[C])[c][c][C];119.0861:c1([C])[c][c][c]c([C])c1[C];121.1019:[C]1[C][c]c([c])C([C])([C])[C]1;129.0694:c1([C])[c][c]c([C])c([C])c1[C];130.0725:c1([C])[c][c]c([C])c([C])c1[C];131.0848:c1([C])[c][c]c([C])c([C])c1[C];133.0995:c1([C])[c][c]c([C])c([C])c1[C];143.0855:[C][C]c1c([C])c([C])c([C])[c][c]1;145.1003:[C][C]c1c([C])c([C])c([C])[c][c]1;151.1157:[C]1[C][c][c]C([C])([C])[C]1O[C][C];157.1004:c1([C])[c]c([c]c([C])c1[C])[C]([C])[C];184.1243:[C]1[C]c2[c]c([C])c([C])[c]c2C([C])([C])[C]1;199.1487:[C]1[C]c2c([C])c([C])c([C])[c]c2C([C])([C])[C]1;212.1529:[C]([C])c1c([C])c([C])[c]c2c1[C][C][C]C2([C])[C];229.1603:[C]([C])c1c([C])c([C])[c]c2c1[C][C][C](C2([C])[C])[O];245.1528:[C]1[C]c2[c]c([C])c([C])[c]c2C([C])([C])[C]1OC([C])=O;271.1696:[C]([C][C]([C])[C])c1c([C])c([C])[c][c]c1[C][C][C]OC([C])=O;272.1717:[C]([C])c1c([C])c([C])[c]c2c1[C][C][C](C2([C])[C])OC([C])=O;285.1854:[C]([C][C])c1c([C])c([C])[c]c2c1[C][C][C](C2([C])[C])OC([C])=O;298.1878:[C]([C][C][C])c1c([C])c([C])[c]c2c1[C][C][C](C2([C])[C])OC([C])=O;318.2318:[C]([C][C]([C])[C][C][O])c1c([C])c([C])[c]c([c]1)C([C])([C])[C]OC([C])=O;335.236:[C]([C][C]([C])[C][C]OC([C])=O)[c]c1[C][C][C](C([C])([C])c1[c])OC([C])=O;336.2405:[C]([C][C]([C])[C][C]OC([C])=O)[c]c1[C][C][C](C([C])([C])c1[c])OC([C])=O;354.2507:[C]([C][C]([C])[C][C]O[C][C])c1c([C])c([C])[c]c2c1[C][C][C](C2([C])[C])O[C][C];371.2571:[C]([C][C]([C])[C][C]O[C][C])c1c([C])c([C])[c]c2c1[C][C][C](C2([C])[C])OC([C])=O;372.2594:[C]([C][C]([C])[C][C]O[C][C])c1c([C])c([C])[c]c2c1[C][C][C](C2([C])[C])OC([C])=O 388.261359632 CNP0324636 C24H36O4 81.0695:[C6H11-2H]+;83.0483:[C5H9O-2H]+;83.0853:[C6H12-H]+;91.0538:[C7H9-2H]+;93.0698:[C7H9]+;95.0858:[C7H10]+H+;96.0885:[C7H11]+H+;105.0702:[C8H7+H]+H+;107.0855:[C8H11]+;109.1008:[C8H13]+;119.0861:[C9H9+H]+H+;121.1019:[C9H12]+H+;129.0694:[C10H11-2H]+;130.0725:[C10H11-H]+;131.0848:[C10H11]+;133.0995:[C10H11+H]+H+;143.0855:[C11H13-2H]+;145.1003:[C11H13]+;151.1157:[C10H14O]+H+;157.1004:[C12H15-2H]+;184.1243:[C14H18-2H]+;199.1487:[C15H20-H]+;212.1529:[C16H22-2H]+;229.1603:[C16H22O-H]+;245.1528:[C16H21O2]+;271.1696:[C18H25O2-2H]+;272.1717:[C18H25O2-H]+;285.1854:[C19H26O2-H]+;298.1878:[C20H28O2-2H]+;318.2318:[C20H29O3]+H+;335.236:[C20H30O4]+H+;336.2405:[C20H30O4+H]+H+;354.2507:[C24H36O2-2H]+;371.2571:[C24H36O3-H]+;372.2594:[C24H36O3]+ UHFFFAOYSA WFMVHLLHFZKMPG 577.3515512263202 81.0695_54.8;83.0483_50.5;83.0853_60.2;91.0538_68.7;93.0698_118.2;95.0858_128.9;96.0885_46.2;105.0702_59.1;107.0855_58.0;109.1008_47.3;119.0861_72.0;121.1019_54.8;129.0694_204.1;130.0725_74.1;131.0848_69.8;133.0995_66.6;143.0855_182.6;145.1003_65.5;151.1157_48.3;157.1004_171.9;184.1243_66.6;199.1487_52.6;212.1529_103.1;229.1603_47.3;245.1528_118.2;271.1696_440.4;272.1717_98.8;285.1854_225.6;298.1878_67.7;318.2318_68.7;335.236_709.0;336.2405_139.6;354.2507_290.0;371.2571_204.1;372.2594_63.4 35 62 805 805_CNP0324636 0.7693353374969417 0.6469779202118563 InChI=1S/C24H36O4/c1-6-7-15-27-23(26)19(4)20-12-10-17(2)9-8-14-24(5)22(28-24)13-11-18(3)16-21(20)25/h9,16,22H,6-8,10-15H2,1-5H3 796.0;696.0;696.0;1408.0;796.0;696.0;1244.0;1044.0;1144.0;1244.0;1044.0;1244.0;1256.0;796.0;1044.0;1244.0;960.0;796.0;696.0;1256.0;1280.0;1180.0;696.0;696.0;796.0;1663.0;820.0;720.0 2 81.0695:[C]([C][C])=C([C])[C];83.0483:C([C])([C])=[C][C]=O;83.0853:[C]([C][C])=C([C])[C];93.0698:[C]([C])=C([C])[C][C][C];95.0858:[C]([C][C])=C([C])[C][C];96.0885:[C]([C][C])=C([C])[C][C];105.0702:[C]([C]C([C])=[C])[C]=[C][C];107.0855:[C]([C]C([C])=[C])[C]=[C][C];109.1008:[C]([C]C([C])=[C])[C]=[C][C];119.0861:[C]([C])=C([C])[C][C][C]=[C][C];121.1019:[C]([C])=C([C])[C][C][C]=[C][C];133.0995:[C]([C][C])=C([C])[C][C][C]=[C][C];149.0234:[C]([C])=[C]C([C]=C([C])C(=O)[O])=O;151.1157:[C]([C]C([C])=[C])[C]1C([C])([C][C])O1;153.0543:[C]([C])[C]OC(C([C])=[C][C]=O)=O;229.1603:[C]([C][C])=C([C])[C][C]C(=[C][C])C([C]=C([C])[C][C])=O;245.1528:[C]=1[C][C]C2([C])[C]([C][C]C([C])=[C]C([C][C][C][C]1)=O)O2;271.1696:[C]=1[C][C]C2([C])[C]([C][C]C([C])=[C]C(C([C][C][C]1)=[C][C])=O)O2;272.1717:[C]=1[C][C]C2([C])[C]([C][C]C([C])=[C]C(C([C][C][C]1)=[C][C])=O)O2;285.1854:[C]([C][C]C1([C])[C]([C][C]C([C])=[C])O1)=C([C])[C][C][C]=C([C])[C]=O;297.1848:[C]=1[C][C][C]([C])[C][C][C]C([C])=[C]C(C([C][C]C1[C])=C([C])[C]=O)=O;298.1878:[C]=1[C][C][C]([C])[C][C][C]C([C])=[C]C(C([C][C]C1[C])=C([C])[C]=O)=O;318.2318:[C]([C])[C][C]OC(C([C])=C([C][C]C([C])=[C][C][C])C([C]=C([C])[C])=O)=O;335.236:[C]([C])[C][C]OC(C([C])=C([C])C([C]=C([C])[C][C][C]1C([C])([C][C])O1)=O)=O;336.2405:[C]([C])[C][C]OC(C([C])=C([C])C([C]=C([C])[C][C][C]1C([C])([C][C])O1)=O)=O;354.2507:[C]([C])[C][C]OC(C([C])=C1[C][C]C([C])=[C][C][C][C]([C])[C][C][C]C([C])=[C][C]1)=O;371.2571:[C]([C])[C][C]OC(C([C])=C1[C][C]C([C])=[C][C][C][C]([C])[C][C][C]C([C])=[C]C1=O)=O;372.2594:[C]([C])[C][C]OC(C([C])=C1[C][C]C([C])=[C][C][C][C]([C])[C][C][C]C([C])=[C]C1=O)=O 388.261359632 CNP0269230 C24H36O4 81.0695:[C6H10-H]+;83.0483:[C5H6O]+H+;83.0853:[C6H10]+H+;93.0698:[C7H10-H]+;95.0858:[C7H12-H]+;96.0885:[C7H12]+;105.0702:[C8H11-2H]+;107.0855:[C8H11]+;109.1008:[C8H11+H]+H+;119.0861:[C9H13-2H]+;121.1019:[C9H13]+;133.0995:[C10H15-2H]+;149.0234:[C8H7O3-2H]+;151.1157:[C10H16O-H]+;153.0543:[C8H9O3]+;229.1603:[C16H23O-2H]+;245.1528:[C16H21O2]+;271.1696:[C18H24O2-H]+;272.1717:[C18H24O2]+;285.1854:[C19H27O2-2H]+;297.1848:[C20H27O2-2H]+;298.1878:[C20H27O2-H]+;318.2318:[C20H30O3]+;335.236:[C20H30O4]+H+;336.2405:[C20H30O4+H]+H+;354.2507:[C24H36O2-2H]+;371.2571:[C24H36O3-H]+;372.2594:[C24H36O3]+ UHFFFAOYSA FNCMDYBFTFMYRR 574.8232441240001 81.0695_54.8;83.0483_50.5;83.0853_60.2;93.0698_118.2;95.0858_128.9;96.0885_46.2;105.0702_59.1;107.0855_58.0;109.1008_47.3;119.0861_72.0;121.1019_54.8;133.0995_66.6;149.0234_104.2;151.1157_48.3;153.0543_43.0;229.1603_47.3;245.1528_118.2;271.1696_440.4;272.1717_98.8;285.1854_225.6;297.1848_171.9;298.1878_67.7;318.2318_68.7;335.236_709.0;336.2405_139.6;354.2507_290.0;371.2571_204.1;372.2594_63.4 28 62 805 805_CNP0269230 0.7905052554389433 0.6449039844950551 InChI=1S/C24H36O4/c1-14(12-21(26)22(27)28)18-6-7-19-17-5-4-15-13-16(25)8-10-23(15,2)20(17)9-11-24(18,19)3/h13-14,17-21,26H,4-12H2,1-3H3,(H,27,28) 1044.0;1144.0;1044.0;1539.0;1244.0;1044.0;1044.0;1539.0;1244.0;1044.0;1492.0;1244.0;696.0;1244.0;1539.0;1144.0;696.0;796.0;1044.0;1392.0;1392.0;720.0;820.0;360.0;460.0 2 81.0695:[C]1[C][C][C]([C])[C]1;83.0483:[C]([C])([C][C][O])[C];83.0853:[C][C][C][C]([C])[C];91.0538:[C]1[C][C][C]=[C][C]1[C];93.0698:[C]1[C][C]C([C])([C])[C]1;95.0858:[C]1[C][C]C([C])([C])[C]1;96.0885:[C]1[C][C]C([C])([C])[C]1;105.0702:[C]1[C][C][C]=C([C])[C]1[C];107.0855:[C]1[C][C]([C][C])[C]([C])[C]1;109.1008:[C]1[C][C]([C][C])[C]([C])[C]1;119.0861:[C]1[C]C(=[C])C([C])([C])[C][C]1;121.1019:[C]1[C][C]([C][C])C([C])([C])[C]1;130.0725:[C]([C])([C][C](C(=O)[O])[O])[C];133.0995:[C]1[C][C]C2([C])[C][C][C][C][C]12;145.1003:[C]1[C]C2=[C][C][C][C]C2([C])[C][C]1;151.1157:[C]1[C][C]([C]([C])[C][C][O])[C]([C])[C]1;212.1529:[C]1[C][C]([C]([C])[C][C](C(=O)[O])[O])C([C])([C])[C]1;229.1603:[C]1[C]C2=[C]C([C][C]C2([C])[C]3[C][C][C]([C])[C][C]13)=O;318.2318:[C]1[C]C(=[C])[C]([C])[C]2[C][C]C3([C])[C]([C][C][C]3[C]12)[C][C][C](C(=O)[O])[O];335.236:[C]1[C]C([C]=C([C])C1([C])[C][C][C][C]([C])[C]([C])[C]([C])[C][C](C(=O)[O])[O])=O;336.2405:[C]([C][C]=O)[C]([C])[C]1[C][C]C([C])([C]([C])[C]([C])[C][C](C(=O)[O])[O])[C]([C])[C]1;353.2469:[C]1[C]C2=[C]C([C][C]C2([C])[C]3[C][C]C4([C])[C]([C][C][C]4[C]13)[C]([C])[C][C][C]=O)=O;354.2507:[C]1[C]C2=[C]C([C][C]C2([C])[C]3[C][C]C4([C])[C]([C][C][C]4[C]13)[C]([C])[C][C][C]=O)=O;371.2571:[C]1[C]C2=[C]C([C][C]C2([C])[C]3[C][C]C4([C])[C]([C][C][C]4[C]13)[C]([C])[C][C]C(=O)[O])=O;372.2594:[C]1[C]C2=[C]C([C][C]C2([C])[C]3[C][C]C4([C])[C]([C][C][C]4[C]13)[C]([C])[C][C]C(=O)[O])=O 388.261359632 CNP0318229 C24H36O4 81.0695:[C6H9]+;83.0483:[C5H8O-H]+;83.0853:[C6H11]+;91.0538:[C7H8-H]+;93.0698:[C7H11-2H]+;95.0858:[C7H11]+;96.0885:[C7H11]+H+;105.0702:[C8H10-H]+;107.0855:[C8H13-2H]+;109.1008:[C8H13]+;119.0861:[C9H12-H]+;121.1019:[C9H15-2H]+;130.0725:[C6H10O3]+;133.0995:[C10H15-2H]+;145.1003:[C11H14-H]+;151.1157:[C10H16O-H]+;212.1529:[C12H20O3]+;229.1603:[C16H22O-H]+;318.2318:[C20H29O3]+H+;335.236:[C20H30O4]+H+;336.2405:[C20H31O4]+H+;353.2469:[C24H32O2]+H+;354.2507:[C24H32O2+H]+H+;371.2571:[C24H34O3]+H+;372.2594:[C24H34O3+H]+H+ UHFFFAOYSA NGHKGDRRNJXTRN 572.980605573915 81.0695_54.8;83.0483_50.5;83.0853_60.2;91.0538_68.7;93.0698_118.2;95.0858_128.9;96.0885_46.2;105.0702_59.1;107.0855_58.0;109.1008_47.3;119.0861_72.0;121.1019_54.8;130.0725_74.1;133.0995_66.6;145.1003_65.5;151.1157_48.3;212.1529_103.1;229.1603_47.3;318.2318_68.7;335.236_709.0;336.2405_139.6;353.2469_999.0;354.2507_290.0;371.2571_204.1;372.2594_63.4 25 62 805 805_CNP0318229 0.9445446367043692 0.6320733446215465 InChI=1S/C24H36O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-19-16-20(25)21-23(27)17(2)22(26)18(3)24(21)28-19/h16,26-27H,4-15H2,1-3H3 1056.0;1056.0;796.0;1256.0;1056.0;896.0;1256.0;1056.0;1672.0;1256.0;1772.0;1784.0;1056.0;1056.0;708.0;1044.0;1508.0;720.0;820.0;360.0;460.0 2 81.0695:[C]([C])[C][C][c][c];83.0483:[C]([C])[C]c([c])o;83.0853:[C]([C])[C][C][C][C];93.0698:[C]([C])[C][C][C][c][c];95.0858:[C]([C])[C][C][C][c][c];96.0885:[C]([C])[C][C][C][C][C];107.0855:[C]([C])[C][C][C][C][c][c];109.1008:[C]([C])[C][C][C][C][c][c];121.1019:[C]([C])[C][C][C][C][C][c][c];149.0234:c1([C])c([c]c(c(c=O)[c]1)[O])[O];151.1157:[C]([C])[C][C][C][C][C][c][c]c=O;153.0543:c1([C])c(c([C])c([c]c1[O])o)[O];245.1528:[C]([C])[C][C][C][C][C][C][C]c1[c]c([c]c([c][C])o1)=O;272.1717:[C]([C])[C][C][C][C][C][C][C][C][C]c1[c]c([c]c([c][C])o1)=O;285.1854:[C]([C])[C][C][C][C][C][C][C][C][C][C][C]c1[c]c(c([c])[c]o1)=O;318.2318:[C]([C])[C][C][C][C][C][C][C][C]c([c])oc1c([C])c(c([C])c([c]1)[O])[O];335.236:[C]([C])[C][C][C][C][C][C][C][C][c]oc1c([C])c(c([C])c(c1c=O)[O])[O];353.2469:[C]([C])[C][C][C][C][C][C][C][C][C][C][C]c1[c]c(c2[c]c([C])[c]c([C])c2o1)=O;354.2507:[C]([C])[C][C][C][C][C][C][C][C][C][C][C]c1[c]c(c2[c]c([C])[c]c([C])c2o1)=O;371.2571:[C]([C])[C][C][C][C][C][C][C][C][C][C][C]c1[c]c(c2c(c([C])[c]c([C])c2o1)[O])=O;372.2594:[C]([C])[C][C][C][C][C][C][C][C][C][C][C]c1[c]c(c2c(c([C])[c]c([C])c2o1)[O])=O 388.261359632 CNP0267081 C24H36O4 81.0695:[C6H9]+;83.0483:[C5H7O]+;83.0853:[C6H12-H]+;93.0698:[C7H11-2H]+;95.0858:[C7H11]+;96.0885:[C7H14-2H]+;107.0855:[C8H13-2H]+;109.1008:[C8H13]+;121.1019:[C9H15-2H]+;149.0234:[C8H5O3]+;151.1157:[C10H15O]+;153.0543:[C8H8O3]+H+;245.1528:[C16H22O2-H]+;272.1717:[C18H26O2-2H]+;285.1854:[C19H27O2-2H]+;318.2318:[C20H29O3]+H+;335.236:[C20H28O4+2H]+H+;353.2469:[C24H32O2]+H+;354.2507:[C24H32O2+H]+H+;371.2571:[C24H34O3]+H+;372.2594:[C24H34O3+H]+H+ UHFFFAOYSA GNUNOKSCGSDTIV 561.5809120049878 81.0695_54.8;83.0483_50.5;83.0853_60.2;93.0698_118.2;95.0858_128.9;96.0885_46.2;107.0855_58.0;109.1008_47.3;121.1019_54.8;149.0234_104.2;151.1157_48.3;153.0543_43.0;245.1528_118.2;272.1717_98.8;285.1854_225.6;318.2318_68.7;335.236_709.0;353.2469_999.0;354.2507_290.0;371.2571_204.1;372.2594_63.4 21 62 805 805_CNP0267081 0.756718740177248 0.6219600042320016 InChI=1S/C24H36O4/c1-17(2)23-14-13-22(16-27-20(5)25)12-8-10-18(3)9-7-11-19(4)15-24(23)28-21(6)26/h10-11,13-14,17,24H,7-9,12,15-16H2,1-6H3 796.0;1056.0;696.0;1244.0;1044.0;796.0;696.0;1244.0;796.0;696.0;1244.0;796.0;1244.0;1772.0;1056.0;1256.0;1903.0;1244.0;796.0;696.0;808.0;896.0;1056.0;696.0;796.0;1686.0;843.0;743.0 2 81.0695:[C]([C][C])=C([C])[C];83.0483:[C]([C])C(=[C])[C][O];83.0853:[C]([C][C])=C([C])[C];91.0538:[C]([C][C]=[C][C])[C]=[C];93.0698:[C]([C][C]=[C][C])[C]=[C];95.0858:[C]([C])C([C])=[C][C][C];96.0885:[C]([C])C([C])=[C][C][C];105.0702:[C]([C][C][C]=[C])=C([C])[C];107.0855:[C]([C][C]=[C][C])C([C])=[C];109.1008:[C]([C][C]=[C][C])C([C])=[C];119.0861:[C]([C][C]=[C][C])[C]=[C][C][C];121.1019:[C]([C][C]=C([C])[C])C([C])=[C];133.0995:[C]([C][C]=C([C])[C])[C]=[C][C][C];145.1003:[C]([C][C])C([C])=[C][C][C][C]=[C][C];151.1157:[C]([C][C]=C([C])[C][C][O])C([C])=[C];212.1529:[C]([C]=C([C])[C][O])=C([C]([C])[C])[C]OC([C])=O;229.1603:[C]([C][C]=[C][C])C([C])=[C][C][C]C(=[C][C])[C]O[C][C];245.1528:[C]([C])=C([C])[C][C](C(=[C][C]=[C][C])[C]([C])[C])OC([C])=O;271.1696:[C]1[C][C]=C([C])[C][C]([C]=[C][C]=[C][C][C][C]=C1[C])OC([C])=O;272.1717:[C]1[C][C]=C([C])[C][C]([C]=[C][C]=[C][C][C][C]=C1[C])OC([C])=O;285.1854:[C]1[C][C]=C([C])[C][C]([C]=[C][C]=C([C][C][C]=C1[C])[C])OC([C])=O;298.1878:[C]1[C][C]=C([C])[C][C](C(=[C][C]=[C][C][C][C]=C1[C])[C][C])OC([C])=O;318.2318:[C]([C][C]=C([C])[C][C](C(=[C][C]=[C][C][O])[C]([C])[C])OC([C])=O)C([C])=[C];335.236:[C]([C])=C([C])[C][C](C(=[C][C]=C([C][C])[C]OC([C])=O)[C]([C])[C])OC([C])=O;336.2405:[C]([C])=C([C])[C][C](C(=[C][C]=C([C][C])[C]OC([C])=O)[C]([C])[C])OC([C])=O;354.2507:[C]1[C][C]=C([C])[C][C](C(=[C][C]=C([C][C][C]=C1[C])[C]O[C][C])[C]([C])[C])O[C][C];371.2571:[C]1[C][C]=C([C])[C][C](C(=[C][C]=C([C][C][C]=C1[C])[C]O[C][C])[C]([C])[C])OC([C])=O;372.2594:[C]1[C][C]=C([C])[C][C](C(=[C][C]=C([C][C][C]=C1[C])[C]O[C][C])[C]([C])[C])OC([C])=O 388.261359632 CNP0226058 C24H36O4 81.0695:[C6H10-H]+;83.0483:[C5H7O]+;83.0853:[C6H10]+H+;91.0538:[C7H9-2H]+;93.0698:[C7H9]+;95.0858:[C7H12-H]+;96.0885:[C7H12]+;105.0702:[C8H11-2H]+;107.0855:[C8H12-H]+;109.1008:[C8H12]+H+;119.0861:[C9H13-2H]+;121.1019:[C9H14-H]+;133.0995:[C10H15-2H]+;145.1003:[C11H15-2H]+;151.1157:[C10H15O]+;212.1529:[C12H17O3+2H]+H+;229.1603:[C16H23O-2H]+;245.1528:[C16H23O2-2H]+;271.1696:[C18H24O2-H]+;272.1717:[C18H24O2]+;285.1854:[C19H26O2-H]+;298.1878:[C20H28O2-2H]+;318.2318:[C20H29O3]+H+;335.236:[C20H30O4]+H+;336.2405:[C20H30O4+H]+H+;354.2507:[C24H36O2-2H]+;371.2571:[C24H36O3-H]+;372.2594:[C24H36O3]+ UHFFFAOYSA NNSUTKYOCUOXJH 552.5954691482286 81.0695_54.8;83.0483_50.5;83.0853_60.2;91.0538_68.7;93.0698_118.2;95.0858_128.9;96.0885_46.2;105.0702_59.1;107.0855_58.0;109.1008_47.3;119.0861_72.0;121.1019_54.8;133.0995_66.6;145.1003_65.5;151.1157_48.3;212.1529_103.1;229.1603_47.3;245.1528_118.2;271.1696_440.4;272.1717_98.8;285.1854_225.6;298.1878_67.7;318.2318_68.7;335.236_709.0;336.2405_139.6;354.2507_290.0;371.2571_204.1;372.2594_63.4 28 62 805 805_CNP0226058 0.7670358210324679 0.6188645004669001 InChI=1S/C24H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(26)24-22(27)18-20(25)19-23(24)28/h5-6,8-9,18-19,25,27-28H,2-4,7,10-17H2,1H3 696.0;796.0;348.0;796.0;696.0;448.0;1672.0;796.0;696.0;796.0;1772.0;1772.0;1772.0;708.0;1160.0;1191.0;1291.0;1772.0;720.0;820.0;360.0;460.0 2 81.0695:[C]([C])=[C][C][C]=[C];83.0483:[C]([C])[C][C][C]=O;83.0853:[C]([C])[C][C][C]=[C];93.0698:[C]([C])[C]=[C][C][C]=[C];95.0858:[C]([C])[C]=[C][C][C]=[C];96.0885:[C]([C])[C][C][C]=[C][C];107.0855:[C]([C])[C][C]=[C][C][C]=[C];109.1008:[C]([C])[C][C]=[C][C][C]=[C];121.1019:[C]([C])[C][C]=[C][C][C]=[C][C];149.0234:[c]1[c]c(c(C([C])=O)c([c]1)[O])[O];151.1157:[C]([C])[C][C][C][C][C][C][C][C]=O;153.0543:c1([c]c(c([C][C])c([c]1)[O])[O])[O];212.1529:[C]([C])[C][C][C][C][C][C]C(c([c][O])[c][O])=O;245.1528:[C](=[C])[C][C]=[C][C][C][C][C][C][C][C][C]C([c][c][O])=O;255.1561:[C]([C])[C][C][C][C][C][C]C(c([c][O])c([c][c][O])[O])=O;272.1717:[C]([C])=[C][C][C]=[C][C][C][C][C][C][C][C][C]C([c]c([c])[O])=O;318.2318:[C](=[C])[C][C]=[C][C][C][C][C][C][C][C][C][C]c1c([c]c([c]c1[O])[O])[O];335.236:[C]([C])=[C][C][C]=[C][C][C][C][C][C][C][C][C]C(c([c][O])c([c][c][O])[O])=O;353.2469:[C]([C])[C][C][C]=[C][C][C]=[C][C][C][C][C][C][C][C][C]C(c1[c][c][c][c]c1[O])=O;354.2507:[C]([C])[C][C][C]=[C][C][C]=[C][C][C][C][C][C][C][C][C]C(c1[c][c][c][c]c1[O])=O;371.2571:[C]([C])[C][C][C]=[C][C][C]=[C][C][C][C][C][C][C][C][C]C(c1c([c][c][c]c1[O])[O])=O;372.2594:[C]([C])[C][C][C]=[C][C][C]=[C][C][C][C][C][C][C][C][C]C(c1c([c][c][c]c1[O])[O])=O 388.261359632 CNP0174377 C24H36O4 81.0695:[C6H8]+H+;83.0483:[C5H8O-H]+;83.0853:[C6H11]+;93.0698:[C7H10-H]+;95.0858:[C7H10]+H+;96.0885:[C7H13-H]+;107.0855:[C8H12-H]+;109.1008:[C8H12]+H+;121.1019:[C9H14-H]+;149.0234:[C8H5O3]+;151.1157:[C10H17O-2H]+;153.0543:[C8H7O3+H]+H+;212.1529:[C12H18O3+H]+H+;245.1528:[C16H23O2-2H]+;255.1561:[C14H20O4+2H]+H+;272.1717:[C18H26O2-2H]+;318.2318:[C20H27O3+2H]+H+;335.236:[C20H28O4+2H]+H+;353.2469:[C24H32O2]+H+;354.2507:[C24H32O2+H]+H+;371.2571:[C24H34O3]+H+;372.2594:[C24H34O3+H]+H+ UHFFFAOYSA WTTZGRGDGPSTHU 549.8451936583464 81.0695_54.8;83.0483_50.5;83.0853_60.2;93.0698_118.2;95.0858_128.9;96.0885_46.2;107.0855_58.0;109.1008_47.3;121.1019_54.8;149.0234_104.2;151.1157_48.3;153.0543_43.0;212.1529_103.1;245.1528_118.2;255.1561_43.0;272.1717_98.8;318.2318_68.7;335.236_709.0;353.2469_999.0;354.2507_290.0;371.2571_204.1;372.2594_63.4 22 62 805 805_CNP0174377 0.7633011660636162 0.6149264657489397 InChI=1S/C24H36O4/c1-7-8-20(26)28-24(6)12-11-18(25)16(5)13-19-21-15(4)9-10-17(14(2)3)22(21)23(24)27-19/h14,17,19,21-23H,4-5,7-13H2,1-3,6H3 1404.0;696.0;796.0;1244.0;1044.0;1044.0;1044.0;1504.0;1404.0;796.0;1244.0;1044.0;1244.0;1144.0;1044.0;796.0;1516.0;796.0;1592.0;1256.0;1156.0;808.0;360.0;696.0;796.0;1663.0;820.0;720.0 2 81.0695:C(=[C])([C])[C][C][C];83.0483:C(=[C])([C])C([C])=O;83.0853:[C]([C])[C][C]([C])[C];91.0538:[C]1[C]C(=[C])[C][C][C]1;93.0698:[C]1[C]C(=[C])[C][C][C]1;95.0858:[C]([C][C]=[C])[C][C][C];96.0885:[C]([C][C]=[C])[C][C][C];105.0702:C(=[C])([C])[C][C][C][C]=[C];107.0855:C(=[C])([C])[C][C][C][C]=[C];109.1008:[C]([C][C]=[C])[C][C]([C])[C];119.0861:[C]1[C]C(=[C])[C][C][C]1[C][C];121.1019:[C]1[C]C(=[C])[C][C][C]1[C][C];130.0725:[C]([C][C]=O)[C]([C])O[C]=O;151.1157:[C]1[C]C(=[C])[C]2[C]([C])O[C][C]2[C]1;153.0543:[C]([C]C([C]=[C])=O)[C]([C])O[C]=O;212.1529:[C]([C])[C]C(=O)O[C]([C])[C][C]C(C(=[C])[C])=O;229.1603:[C]1[C]C(=[C])[C]([C][C]C(=[C])[C]=O)[C]([C]1[C]([C])[C])[C];245.1528:[C]1[C]C(=[C])[C]2[C]([C]C(=[C])[C]=O)O[C][C]2[C]1[C]([C])[C];255.1561:[C]([C])[C]C(=O)OC([C])([C][C][C]=O)[C]1[C][C][C]([C])O1;271.1696:[C]1[C]C(C(=[C])[C][C]2[C]([C]=[C])[C]([C][C]([C])[C])[C]([C]1[C])O2)=O;272.1717:[C]1[C]C(C(=[C])[C][C]2[C]([C]=[C])[C]([C][C]([C])[C])[C]([C]1[C])O2)=O;285.1854:[C]1[C]C(=[C])[C]2[C]3[C]C(=[C])C([C][C][C]([C])[C]([C]2[C]1[C][C])O3)=O;318.2318:[C]1[C]C(=[C])[C]2[C]3[C]C(=[C])C([C][C]C([C])([C]([C]2[C]1[C]([C])[C])O3)[O])=O;335.236:[C]([C])[C]C(=O)OC1([C])[C][C]C(C(=[C])[C][C]2[C][C]([C][C]([C])[C])[C]1O2)=O;336.2405:[C]([C])[C]C(=O)OC1([C])[C][C]C(C(=[C])[C][C]2[C][C]([C][C]([C])[C])[C]1O2)=O;354.2507:[C]([C])[C]C(=O)OC1([C])[C][C][C]C(=[C])[C][C][C]2C(=[C])[C][C][C]([C]([C])[C])[C]2[C]1;371.2571:[C]([C])[C]C(=O)OC1([C])[C][C]C(C(=[C])[C][C][C]2C(=[C])[C][C][C]([C]([C])[C])[C]2[C]1)=O;372.2594:[C]([C])[C]C(=O)OC1([C])[C][C]C(C(=[C])[C][C][C]2C(=[C])[C][C][C]([C]([C])[C])[C]2[C]1)=O 388.261359632 CNP0151925 C24H36O4 81.0695:[C6H8]+H+;83.0483:[C5H6O]+H+;83.0853:[C6H12-H]+;91.0538:[C7H9-2H]+;93.0698:[C7H9]+;95.0858:[C7H11]+;96.0885:[C7H11]+H+;105.0702:[C8H10-H]+;107.0855:[C8H10]+H+;109.1008:[C8H14-H]+;119.0861:[C9H13-2H]+;121.1019:[C9H13]+;130.0725:[C6H7O3+2H]+H+;151.1157:[C10H13O+H]+H+;153.0543:[C8H9O3]+;212.1529:[C12H18O3+H]+H+;229.1603:[C16H22O-H]+;245.1528:[C16H22O2-H]+;255.1561:[C14H20O4+2H]+H+;271.1696:[C18H25O2-2H]+;272.1717:[C18H25O2-H]+;285.1854:[C19H26O2-H]+;318.2318:[C20H29O3]+H+;335.236:[C20H30O4]+H+;336.2405:[C20H30O4+H]+H+;354.2507:[C24H36O2-2H]+;371.2571:[C24H36O3-H]+;372.2594:[C24H36O3]+ UHFFFAOYSA AJPPBQVHBKKGAA 546.3463510837656 81.0695_54.8;83.0483_50.5;83.0853_60.2;91.0538_68.7;93.0698_118.2;95.0858_128.9;96.0885_46.2;105.0702_59.1;107.0855_58.0;109.1008_47.3;119.0861_72.0;121.1019_54.8;130.0725_74.1;151.1157_48.3;153.0543_43.0;212.1529_103.1;229.1603_47.3;245.1528_118.2;255.1561_43.0;271.1696_440.4;272.1717_98.8;285.1854_225.6;318.2318_68.7;335.236_709.0;336.2405_139.6;354.2507_290.0;371.2571_204.1;372.2594_63.4 28 62 805 805_CNP0151925 0.7954451336622174 0.6147704627875418 InChI=1S/C24H36O4/c1-7-17(2)9-11-21-18(3)10-12-22-23(21,6)13-8-14-24(22,15-27-19(4)25)16-28-20(5)26/h7,9,21-22H,1,3,8,10-16H2,2,4-6H3 348.0;448.0;1244.0;796.0;696.0;796.0;1044.0;1044.0;1144.0;796.0;696.0;1056.0;1244.0;796.0;1592.0;1244.0;1056.0;696.0;1244.0;1144.0;1244.0;896.0;708.0;612.0;712.0;1686.0;843.0;743.0 2 81.0695:[C](=[C])C([C])=[C][C];83.0853:[C](=[C])C([C])=[C][C];91.0538:[C]([C]=[C][C])[C][C]=[C];93.0698:[C](=[C])C([C])=[C][C][C];95.0858:[C](=[C])C([C])=[C][C][C];96.0885:[C](=[C])C([C])=[C][C][C];105.0702:[C](=[C])[C]=[C][C][C][C]=[C];107.0855:[C]1[C]C(=[C])[C][C]([C])[C]1;109.1008:[C]1[C]C(=[C])[C][C]([C])[C]1;119.0861:[C](=[C])C([C])=[C][C][C][C]=[C];121.1019:[C](=[C])C([C])=[C][C][C][C]=[C];130.0725:C([C])(=O)O[C][C]([C])[C][O];131.0848:[C](=[C])[C]=[C][C][C]C(=[C])[C][C];133.0995:[C](=[C])C([C])=[C][C][C]C(=[C])[C];145.1003:[C](=[C])C([C])=[C][C][C]([C]=[C])[C][C];199.1487:[C](=[C])[C]=[C][C][C]1C(=[C])[C][C][C]C1([C])[C][C];212.1529:[C]1[C][C]C([C][O])([C]OC([C])=O)[C]([C])[C]1[C];255.1561:[C]1[C][C]C([C]OC([C])=O)([C]OC([C])=O)[C]([C])[C]1[C];271.1696:[C](=[C])C([C])=[C][C][C]1C(=[C])[C][C][C]([C]1[C])[C][C]OC([C])=O;272.1717:[C](=[C])C([C])=[C][C][C]1C(=[C])[C][C][C]([C]1[C])[C][C]OC([C])=O;285.1854:[C](=[C])C([C])=[C][C][C]1C(=[C])[C][C][C](C1([C])[C])[C][C]OC([C])=O;298.1878:[C](=[C])[C]=[C][C][C]1C(=[C])[C][C][C]2C1([C])[C][C][C][C]2[C]OC([C])=O;318.2318:[C]([C]=[C][C])[C]1C(=[C])[C][C][C]2C1([C])[C][C][C]C2([C][O])[C]OC([C])=O;335.236:[C]([C])[C]1C(=[C])[C][C][C]2C1([C])[C][C][C]C2([C]OC([C])=O)[C]OC([C])=O;336.2405:[C]([C])[C]1C(=[C])[C][C][C]2C1([C])[C][C][C]C2([C]OC([C])=O)[C]OC([C])=O;354.2507:[C](=[C])C([C])=[C][C][C]1C(=[C])[C][C][C]2C1([C])[C][C][C]C2([C]O[C][C])[C]O[C][C];371.2571:[C](=[C])C([C])=[C][C][C]1C(=[C])[C][C][C]2C1([C])[C][C][C]C2([C]O[C][C])[C]OC([C])=O;372.2594:[C](=[C])C([C])=[C][C][C]1C(=[C])[C][C][C]2C1([C])[C][C][C]C2([C]O[C][C])[C]OC([C])=O 388.261359632 CNP0129553 C24H36O4 81.0695:[C6H9]+;83.0853:[C6H9+H]+H+;91.0538:[C7H9-2H]+;93.0698:[C7H10-H]+;95.0858:[C7H10]+H+;96.0885:[C7H10+H]+H+;105.0702:[C8H9]+;107.0855:[C8H11]+;109.1008:[C8H11+H]+H+;119.0861:[C9H12-H]+;121.1019:[C9H12]+H+;130.0725:[C6H9O3]+H+;131.0848:[C10H13-2H]+;133.0995:[C10H14-H]+;145.1003:[C11H15-2H]+;199.1487:[C15H21-2H]+;212.1529:[C12H19O3]+H+;255.1561:[C14H22O4]+H+;271.1696:[C18H25O2-2H]+;272.1717:[C18H25O2-H]+;285.1854:[C19H27O2-2H]+;298.1878:[C20H28O2-2H]+;318.2318:[C20H30O3]+;335.236:[C20H30O4]+H+;336.2405:[C20H30O4+H]+H+;354.2507:[C24H36O2-2H]+;371.2571:[C24H36O3-H]+;372.2594:[C24H36O3]+ UHFFFAOYSA NNZADRCNRUCYEK 546.207746464408 81.0695_54.8;83.0853_60.2;91.0538_68.7;93.0698_118.2;95.0858_128.9;96.0885_46.2;105.0702_59.1;107.0855_58.0;109.1008_47.3;119.0861_72.0;121.1019_54.8;130.0725_74.1;131.0848_69.8;133.0995_66.6;145.1003_65.5;199.1487_52.6;212.1529_103.1;255.1561_43.0;271.1696_440.4;272.1717_98.8;285.1854_225.6;298.1878_67.7;318.2318_68.7;335.236_709.0;336.2405_139.6;354.2507_290.0;371.2571_204.1;372.2594_63.4 28 62 805 805_CNP0129553 0.784850903583871 0.6129137385221031 InChI=1S/C24H36O4/c1-7-22(4)11-10-20-18(12-22)8-9-21-23(5,15-27-16(2)25)13-19(28-17(3)26)14-24(20,21)6/h7-8,19-21H,1,9-15H2,2-6H3 796.0;1539.0;696.0;1492.0;1392.0;796.0;696.0;1244.0;1044.0;1144.0;1044.0;960.0;1244.0;796.0;1056.0;1256.0;1244.0;696.0;1244.0;1144.0;1244.0;896.0;708.0;696.0;796.0;1686.0;843.0;743.0 2 81.0695:[C](=[C])C([C])([C])[C];83.0483:[C]([C])O[C][C][C];83.0853:[C](=[C])C([C])([C])[C];91.0538:[C]1[C]=[C][C][C]([C])[C]1;93.0698:[C](=[C])[C]([C])[C][C]=[C];95.0858:[C](=[C])C([C])([C][C])[C];96.0885:[C](=[C])C([C])([C][C])[C];105.0702:[C]1[C][C]C(=[C])[C][C]1[C];107.0855:[C](=[C])C([C])([C])[C][C]=[C];109.1008:[C](=[C])C([C])([C])[C][C]=[C];119.0861:[C](=[C])[C]1[C][C][C]C(=[C])[C]1;121.1019:[C](=[C])C1([C])[C][C][C][C][C]1;131.0848:[C](=[C])[C]1[C][C][C]C(=[C][C])[C]1;133.0995:[C](=[C])C1([C])[C][C][C]C(=[C])[C]1;212.1529:C([C])(=O)O[C]1[C]C([C])([C][O])[C]([C])[C]([C])[C]1;229.1603:[C](=[C])C1([C])[C][C][C]2C(=[C][C][C]C2([C])[C][C][O])[C]1;245.1528:[C]1[C]=C([C])[C]([C])C2([C])[C][C]([C][C]([C])[C]12)OC([C])=O;255.1561:C([C])(=O)O[C]C1([C])[C][C]([C][C]([C])[C]1[C])OC([C])=O;271.1696:[C](=[C])C1([C])[C][C][C]2C(=[C][C][C]([C]([C])[C]O[C]=O)[C]2[C])[C]1;272.1717:[C](=[C])C1([C])[C][C][C]2C(=[C][C][C]([C]([C])[C]O[C]=O)[C]2[C])[C]1;285.1854:[C](=[C])C1([C])[C][C][C]2C(=[C][C][C](C([C])([C])[C]O[C]=O)[C]2[C])[C]1;298.1878:[C](=[C])C1([C])[C][C][C]2C(=[C][C][C]3[C]([C])[C][C]([C]C23[C])O[C]=O)[C]1;318.2318:[C]1[C]=C2[C][C]([C])[C][C][C]2C3([C])[C][C]([C]C([C])([C][O])[C]13)OC([C])=O;335.236:[C]1[C]=C([C])[C]([C][C])C2([C])[C][C]([C]C([C])([C]OC([C])=O)[C]12)OC([C])=O;336.2405:[C]1[C]=C([C])[C]([C][C])C2([C])[C][C]([C]C([C])([C]OC([C])=O)[C]12)OC([C])=O;354.2507:[C](=[C])C1([C])[C][C][C]2C(=[C][C][C]3C([C])([C][C]([C]C23[C])O[C][C])[C]O[C][C])[C]1;371.2571:[C](=[C])C1([C])[C][C][C]2C(=[C][C][C]3C([C])([C][C]([C]C23[C])OC([C])=O)[C]O[C][C])[C]1;372.2594:[C](=[C])C1([C])[C][C][C]2C(=[C][C][C]3C([C])([C][C]([C]C23[C])OC([C])=O)[C]O[C][C])[C]1 388.261359632 CNP0153806 C24H36O4 81.0695:[C6H10-H]+;83.0483:[C5H8O-H]+;83.0853:[C6H10]+H+;91.0538:[C7H8-H]+;93.0698:[C7H9]+;95.0858:[C7H12-H]+;96.0885:[C7H12]+;105.0702:[C8H11-2H]+;107.0855:[C8H11]+;109.1008:[C8H11+H]+H+;119.0861:[C9H11]+;121.1019:[C9H13]+;131.0848:[C10H13-2H]+;133.0995:[C10H14-H]+;212.1529:[C12H19O3]+H+;229.1603:[C16H23O-2H]+;245.1528:[C16H23O2-2H]+;255.1561:[C14H22O4]+H+;271.1696:[C18H25O2-2H]+;272.1717:[C18H25O2-H]+;285.1854:[C19H27O2-2H]+;298.1878:[C20H28O2-2H]+;318.2318:[C20H30O3]+;335.236:[C20H30O4]+H+;336.2405:[C20H30O4+H]+H+;354.2507:[C24H36O2-2H]+;371.2571:[C24H36O3-H]+;372.2594:[C24H36O3]+ UHFFFAOYSA HMGJOLQXFZEVLS 544.5580947029481 81.0695_54.8;83.0483_50.5;83.0853_60.2;91.0538_68.7;93.0698_118.2;95.0858_128.9;96.0885_46.2;105.0702_59.1;107.0855_58.0;109.1008_47.3;119.0861_72.0;121.1019_54.8;131.0848_69.8;133.0995_66.6;212.1529_103.1;229.1603_47.3;245.1528_118.2;255.1561_43.0;271.1696_440.4;272.1717_98.8;285.1854_225.6;298.1878_67.7;318.2318_68.7;335.236_709.0;336.2405_139.6;354.2507_290.0;371.2571_204.1;372.2594_63.4 28 62 805 805_CNP0153806 0.7912797919754825 0.6100234808500731 InChI=1S/C24H36O4/c1-8-16(2)10-11-20-19(15-27-17(3)25)14-21(28-18(4)26)22-23(5,6)12-9-13-24(20,22)7/h8,10,14,20-22H,1,9,11-13,15H2,2-7H3 348.0;1439.0;448.0;796.0;696.0;796.0;1408.0;1244.0;1044.0;1044.0;1144.0;1256.0;1256.0;1056.0;1156.0;1539.0;1044.0;1144.0;1244.0;1144.0;1244.0;896.0;708.0;612.0;712.0;1686.0;843.0;743.0 2 81.0695:[C](=[C])C([C])=[C][C];83.0483:[C]([C])O[C][C]=[C];83.0853:[C](=[C])C([C])=[C][C];93.0698:[C](=[C])C([C])=[C][C][C];95.0858:[C](=[C])C([C])=[C][C][C];96.0885:[C](=[C])C([C])=[C][C][C];105.0702:[C](=[C])C([C])=[C][C][C][C];107.0855:[C]1[C][C][C]([C])[C][C]1[C];109.1008:[C]1[C][C][C]([C])[C][C]1[C];119.0861:[C](=[C])C([C])=[C][C][C][C]=[C];121.1019:[C](=[C])C([C])=[C][C][C][C]=[C];130.0725:C([C])(=O)O[C][C]=[C][C][O];131.0848:[C](=[C])C([C])=[C][C][C]C(=[C])[C];133.0995:[C](=[C])C([C])=[C][C][C]C(=[C])[C];151.1157:[C](=[C])C([C])=[C][C][C]C(=[C])[C][O];153.0543:[C]([C])O[C][C]=[C][C]OC([C])=O;245.1528:[C](=[C])C([C])=[C][C][C]1[C]=[C][C]([C]C1([C])[C])OC([C])=O;255.1561:[C]([C])C([C])([C])[C][C]([C]=[C][C]OC([C])=O)OC([C])=O;271.1696:[C](=[C])C([C])=[C][C][C]1[C]=[C][C]([C]C1([C])[C][C][C])OC([C])=O;272.1717:[C](=[C])C([C])=[C][C][C]1[C]=[C][C]([C]C1([C])[C][C][C])OC([C])=O;285.1854:[C](=[C])C([C])=[C][C][C]1[C]=[C][C]([C](C([C])([C])[C])[C]1[C])OC([C])=O;298.1878:[C](=[C])[C]=[C][C][C]1[C]=[C][C]([C]2C([C])([C])[C][C][C]C12[C])OC([C])=O;318.2318:[C]([C]=[C][C])[C]1C(=[C][C]([C]2C([C])([C])[C][C][C]C12[C])OC([C])=O)[C][O];335.236:[C]([C])[C]1C(=[C][C]([C]2C([C])([C])[C][C][C]C12[C])OC([C])=O)[C]OC([C])=O;336.2405:[C]([C])[C]1C(=[C][C]([C]2C([C])([C])[C][C][C]C12[C])OC([C])=O)[C]OC([C])=O;354.2507:[C](=[C])C([C])=[C][C][C]1C(=[C][C]([C]2C([C])([C])[C][C][C]C12[C])O[C][C])[C]O[C][C];371.2571:[C](=[C])C([C])=[C][C][C]1C(=[C][C]([C]2C([C])([C])[C][C][C]C12[C])OC([C])=O)[C]O[C][C];372.2594:[C](=[C])C([C])=[C][C][C]1C(=[C][C]([C]2C([C])([C])[C][C][C]C12[C])OC([C])=O)[C]O[C][C] 388.261359632 CNP0292756 C24H36O4 81.0695:[C6H9]+;83.0483:[C5H6O]+H+;83.0853:[C6H9+H]+H+;93.0698:[C7H10-H]+;95.0858:[C7H10]+H+;96.0885:[C7H10+H]+H+;105.0702:[C8H10-H]+;107.0855:[C8H13-2H]+;109.1008:[C8H13]+;119.0861:[C9H11]+;121.1019:[C9H11+H]+H+;130.0725:[C6H7O3+2H]+H+;131.0848:[C10H13-2H]+;133.0995:[C10H13]+;151.1157:[C10H13O+H]+H+;153.0543:[C8H10O3-H]+;245.1528:[C16H21O2]+;255.1561:[C14H21O4+H]+H+;271.1696:[C18H25O2-2H]+;272.1717:[C18H25O2-H]+;285.1854:[C19H27O2-2H]+;298.1878:[C20H28O2-2H]+;318.2318:[C20H30O3]+;335.236:[C20H30O4]+H+;336.2405:[C20H30O4+H]+H+;354.2507:[C24H36O2-2H]+;371.2571:[C24H36O3-H]+;372.2594:[C24H36O3]+ UHFFFAOYSA AKOPYGIOXXPOGF 541.990175088556 81.0695_54.8;83.0483_50.5;83.0853_60.2;93.0698_118.2;95.0858_128.9;96.0885_46.2;105.0702_59.1;107.0855_58.0;109.1008_47.3;119.0861_72.0;121.1019_54.8;130.0725_74.1;131.0848_69.8;133.0995_66.6;151.1157_48.3;153.0543_43.0;245.1528_118.2;255.1561_43.0;271.1696_440.4;272.1717_98.8;285.1854_225.6;298.1878_67.7;318.2318_68.7;335.236_709.0;336.2405_139.6;354.2507_290.0;371.2571_204.1;372.2594_63.4 28 62 805 805_CNP0292756 0.7728820010791864 0.6094386905268206 InChI=1S/C24H36O4/c1-15(2)20-13-11-16(3)9-8-10-17(4)12-14-21-24(7,28-21)22(18(5)25)23(20)27-19(6)26/h10-11,13,15,21-23H,8-9,12,14H2,1-7H3 796.0;796.0;696.0;1244.0;1044.0;796.0;696.0;1244.0;796.0;696.0;1244.0;796.0;796.0;1244.0;1044.0;1244.0;796.0;1044.0;1244.0;1244.0;1060.0;1244.0;1144.0;808.0;696.0;696.0;796.0;1663.0;820.0;720.0 2 81.0695:[C]([C])=C([C])[C][C];83.0483:[C]([C])[C]1[C]([C])O1;83.0853:[C]([C])=C([C])[C][C];91.0538:[C]([C]=[C][C])=[C][C][C];93.0698:[C]([C]=[C][C])=[C][C][C];95.0858:[C][C][C]=C([C])[C][C];96.0885:[C][C][C]=C([C])[C][C];105.0702:[C]([C]=C([C])[C])=[C][C][C];107.0855:[C]([C][C]=[C][C])C([C])=[C];109.1008:[C]([C][C]=[C][C])C([C])=[C];119.0861:[C]([C])C([C])=[C][C]=[C][C][C];121.1019:[C]([C]=C([C])[C])=[C][C]([C])[C];130.0725:C([C])([C][C]OC([C])=O)=O;131.0848:[C]([C][C]=[C][C])C([C])=[C][C]=[C];133.0995:[C]([C][C]=[C][C])C([C])=[C][C]=[C];145.1003:[C]([C][C]=C([C])[C])C([C])=[C][C]=[C];151.1157:[C][C][C]=C([C])[C][C][C]1[C]([C])O1;153.0543:C([C])([C][C]([C]=[C])OC([C])=O)=O;212.1529:[C]([C]C([C])=[C])[C]1C([C])([C][C]OC([C])=O)O1;245.1528:[C]([C][C]=C([C])[C])C([C])=[C][C]=C([C][C])[C]OC([C])=O;255.1561:[C]([C])([C])[C][C]([C](C([C])=O)C1([C])[C]([C])O1)OC([C])=O;271.1696:[C]([C][C]=C([C])[C][C][C]1C([C])([C]C([C])=O)O1)C([C])=[C][C]=[C];272.1717:[C]([C][C]=C([C])[C][C][C]1C([C])([C]C([C])=O)O1)C([C])=[C][C]=[C];285.1854:[C]1[C][C]=C([C])[C][C][C]2C([C])([C](C([C])=O)[C][C]=[C][C]=C1[C])O2;318.2318:[C]([C][C]=C([C])[C])C([C])=[C][C]=C([C]([C])[C])[C]([C]C([C])=O)OC([C])=O;335.236:[C]([C])=C([C])[C][C][C]1C([C])([C](C([C])=O)[C](C(=[C])[C]([C])[C])OC([C])=O)O1;336.2405:[C]([C])=C([C])[C][C][C]1C([C])([C](C([C])=O)[C](C(=[C])[C]([C])[C])OC([C])=O)O1;354.2507:[C]1[C][C]=C([C])[C][C][C][C]([C])[C]([C][C])[C](C(=[C][C]=C1[C])[C]([C])[C])OC([C])=O;371.2571:[C]1[C][C]=C([C])[C][C][C][C]([C])[C](C([C])=O)[C](C(=[C][C]=C1[C])[C]([C])[C])OC([C])=O;372.2594:[C]1[C][C]=C([C])[C][C][C][C]([C])[C](C([C])=O)[C](C(=[C][C]=C1[C])[C]([C])[C])OC([C])=O 388.261359632 CNP0157680 C24H36O4 81.0695:[C6H10-H]+;83.0483:[C5H8O-H]+;83.0853:[C6H10]+H+;91.0538:[C7H9-2H]+;93.0698:[C7H9]+;95.0858:[C7H12-H]+;96.0885:[C7H12]+;105.0702:[C8H11-2H]+;107.0855:[C8H12-H]+;109.1008:[C8H12]+H+;119.0861:[C9H13-2H]+;121.1019:[C9H14-H]+;130.0725:[C6H8O3+H]+H+;131.0848:[C10H13-2H]+;133.0995:[C10H13]+;145.1003:[C11H15-2H]+;151.1157:[C10H16O-H]+;153.0543:[C8H9O3]+;212.1529:[C12H17O3+2H]+H+;245.1528:[C16H23O2-2H]+;255.1561:[C14H21O4+H]+H+;271.1696:[C18H25O2-2H]+;272.1717:[C18H25O2-H]+;285.1854:[C19H26O2-H]+;318.2318:[C20H30O3]+;335.236:[C20H30O4]+H+;336.2405:[C20H30O4+H]+H+;354.2507:[C24H36O2-2H]+;371.2571:[C24H36O3-H]+;372.2594:[C24H36O3]+ UHFFFAOYSA CLNOLKVURQCKGV 541.4706039250855 81.0695_54.8;83.0483_50.5;83.0853_60.2;91.0538_68.7;93.0698_118.2;95.0858_128.9;96.0885_46.2;105.0702_59.1;107.0855_58.0;109.1008_47.3;119.0861_72.0;121.1019_54.8;130.0725_74.1;131.0848_69.8;133.0995_66.6;145.1003_65.5;151.1157_48.3;153.0543_43.0;212.1529_103.1;245.1528_118.2;255.1561_43.0;271.1696_440.4;272.1717_98.8;285.1854_225.6;318.2318_68.7;335.236_709.0;336.2405_139.6;354.2507_290.0;371.2571_204.1;372.2594_63.4 30 62 805 805_CNP0157680 0.7700187857310797 0.6082323374632601 InChI=1S/C24H36O4/c1-17-8-7-9-22-23(17,5)13-10-18(2)24(22,6)14-11-21(16-28-20(4)26)12-15-27-19(3)25/h7-8,12,18,22H,1,9-11,13-16H2,2-6H3 1144.0;1044.0;1044.0;1044.0;1144.0;1144.0;796.0;696.0;1144.0;796.0;696.0;808.0;1244.0;796.0;1244.0;1291.0;1056.0;1408.0;696.0;1244.0;1144.0;1160.0;896.0;1056.0;796.0;696.0;1686.0;843.0;743.0 2 81.0695:[C](=[C][C][C])[C]=[C];83.0853:[C]([C])([C])[C]([C])[C];91.0538:[C]1=[C][C][C][C]C1=[C];93.0698:[C](=[C])C(=[C])[C]([C])[C];95.0858:[C](=[C])C(=[C])[C]([C])[C];96.0885:[C][C][C]([C])[C]([C])[C];105.0702:[C]1=[C][C][C][C]([C])C1=[C];107.0855:[C]1=[C][C][C][C]([C])C1=[C];109.1008:[C](=[C])C(=[C])[C]([C])[C][C];119.0861:[C]1=[C][C][C]C([C])([C])C1=[C];121.1019:[C]1=[C][C][C]C([C])([C])C1=[C];130.0725:[C]([C]=[C][C]OC([C])=O)[O];131.0848:[C]1=[C][C][C]([C]([C])C1=[C])[C][C];133.0995:[C]1=[C][C][C]C([C])([C][C])C1=[C];145.1003:[C]1=[C][C][C]([C]([C])C1=[C])[C]([C])[C];153.0543:[C]([C]=[C][C]OC([C])=O)O[C][C];212.1529:[C]([C]C(=[C][C][O])[C]OC([C])=O)[C]([C])[C][C];245.1528:[C]1=[C][C][C]([C]([C])C1=[C])[C]([C])[C][C][C][C]OC([C])=O;255.1561:[C]([C]C(=[C][C]OC([C])=O)[C]OC([C])=O)[C]([C])[C][C];271.1696:[C]1=[C][C][C](C([C])([C])C1=[C])[C]([C])[C][C]C(=[C])[C]OC([C])=O;272.1717:[C]1=[C][C][C](C([C])([C])C1=[C])[C]([C])[C][C]C(=[C])[C]OC([C])=O;285.1854:[C]1=[C][C][C]2C([C])([C][C][C]C2([C])[C][C][C][C]OC([C])=O)C1=[C];298.1878:[C]1=[C][C][C]2C([C])([C][C][C]C2([C])[C][C]C(=[C])[C]OC([C])=O)C1=[C];318.2318:[C]1=[C][C][C]([C]([C])C1=[C])C([C])([C][C]C(=[C][C][O])[C]OC([C])=O)[C][C];335.236:[C]1[C][C]([C])C([C])([C][C]C(=[C][C]OC([C])=O)[C]OC([C])=O)[C]([C])[C]1[C];336.2405:[C]1[C][C]([C])C([C])([C][C]C(=[C][C]OC([C])=O)[C]OC([C])=O)[C]([C])[C]1[C];354.2507:[C]1=[C][C][C]2C([C])([C][C][C]([C])C2([C])[C][C]C(=[C][C]O[C][C])[C]O[C][C])C1=[C];371.2571:[C]1=[C][C][C]2C([C])([C][C][C]([C])C2([C])[C][C]C(=[C][C]O[C][C])[C]OC([C])=O)C1=[C];372.2594:[C]1=[C][C][C]2C([C])([C][C][C]([C])C2([C])[C][C]C(=[C][C]O[C][C])[C]OC([C])=O)C1=[C] 388.261359632 CNP0175427 C24H36O4 81.0695:[C6H7+H]+H+;83.0853:[C6H11]+;91.0538:[C7H7]+;93.0698:[C7H9]+;95.0858:[C7H9+H]+H+;96.0885:[C7H13-H]+;105.0702:[C8H10-H]+;107.0855:[C8H10]+H+;109.1008:[C8H11+H]+H+;119.0861:[C9H12-H]+;121.1019:[C9H12]+H+;130.0725:[C6H8O3+H]+H+;131.0848:[C10H13-2H]+;133.0995:[C10H14-H]+;145.1003:[C11H15-2H]+;153.0543:[C8H11O3-2H]+;212.1529:[C12H19O3]+H+;245.1528:[C16H22O2-H]+;255.1561:[C14H22O4]+H+;271.1696:[C18H25O2-2H]+;272.1717:[C18H25O2-H]+;285.1854:[C19H27O2-2H]+;298.1878:[C20H28O2-2H]+;318.2318:[C20H29O3]+H+;335.236:[C20H32O4-H]+;336.2405:[C20H32O4]+;354.2507:[C24H36O2-2H]+;371.2571:[C24H36O3-H]+;372.2594:[C24H36O3]+ UHFFFAOYSA UOSHFIFNOGCKFM 540.3987902512467 81.0695_54.8;83.0853_60.2;91.0538_68.7;93.0698_118.2;95.0858_128.9;96.0885_46.2;105.0702_59.1;107.0855_58.0;109.1008_47.3;119.0861_72.0;121.1019_54.8;130.0725_74.1;131.0848_69.8;133.0995_66.6;145.1003_65.5;153.0543_43.0;212.1529_103.1;245.1528_118.2;255.1561_43.0;271.1696_440.4;272.1717_98.8;285.1854_225.6;298.1878_67.7;318.2318_68.7;335.236_709.0;336.2405_139.6;354.2507_290.0;371.2571_204.1;372.2594_63.4 29 62 805 805_CNP0175427 0.7753490429065776 0.6066117756712996 InChI=1S/C24H36O4/c1-7-18-9-10-20-19(15(18)2)13-21(28-17(4)26)22-23(5,14-27-16(3)25)11-8-12-24(20,22)6/h7,19-22H,1,8-14H2,2-6H3 696.0;1256.0;1056.0;1244.0;796.0;696.0;796.0;1044.0;1044.0;1044.0;796.0;696.0;796.0;1256.0;1256.0;1056.0;1256.0;796.0;696.0;1244.0;1144.0;1244.0;896.0;708.0;960.0;960.0;1686.0;843.0;743.0 2 81.0695:[C](=[C])C([C])=[C][C];83.0483:[C]([C])[C]([C])[C][O];83.0853:[C]([C][C])[C]([C])[C];91.0538:[C]1[C][C]=C([C])[C][C]1;93.0698:[C](=[C])C([C][C])=[C][C];95.0858:[C](=[C])C([C][C])=[C][C];96.0885:[C](=[C])C([C][C])=[C][C];105.0702:[C](=[C])C=1[C][C][C][C][C]1;107.0855:[C]1[C][C]=C([C])[C]([C])[C]1;109.1008:[C]1[C][C][C]([C])[C][C]1[C];119.0861:[C](=[C])C=1[C][C][C][C]C1[C];121.1019:[C](=[C])C=1[C][C][C][C]C1[C];133.0995:[C](=[C])C=1[C][C][C][C]([C])C1[C];145.1003:[C](=[C])C=1[C][C][C][C]([C][C])C1[C];199.1487:[C](=[C])C=1[C][C][C]2[C]([C][C][C]C2([C])[C])C1[C];212.1529:[C]1[C][C][C]([C])[C]([C]OC([C])=O)C1([C])[C][O];229.1603:[C](=[C])C=1[C][C][C]2[C]([C][C]([C]C2([C])[C][C])[O])C1[C];245.1528:[C](=[C])C=1[C][C][C]2[C]([C][C]([C][C]2[C])OC([C])=O)C1[C];255.1561:[C]1[C][C][C]([C])[C]([C]OC([C])=O)C1([C])[C]OC([C])=O;271.1696:[C](=[C])C=1[C][C][C]2[C]([C][C]([C]C2([C])[C][C][C])OC([C])=O)[C]1;272.1717:[C](=[C])C=1[C][C][C]2[C]([C][C]([C]C2([C])[C][C][C])OC([C])=O)[C]1;285.1854:[C](=[C])C=1[C][C][C]([C][C]1)C2([C])[C][C][C]C([C])([C]OC([C])=O)[C]2;298.1878:[C](=[C])C=1[C][C][C]2[C]([C][C]([C]3[C]([C])[C][C][C]C23[C])OC([C])=O)[C]1;318.2318:[C]1[C][C]=C([C])[C]2[C][C]([C]3C([C])([C][C][C]C3([C])[C]12)[C][O])OC([C])=O;335.236:[C]1[C][C]C2([C])[C]([C])[C]([C][C]([C]2C1([C])[C]OC([C])=O)OC([C])=O)[C][C];336.2405:[C]1[C][C]C2([C])[C]([C])[C]([C][C]([C]2C1([C])[C]OC([C])=O)OC([C])=O)[C][C];354.2507:[C](=[C])C=1[C][C][C]2[C]([C][C]([C]3C([C])([C][C][C]C23[C])[C]O[C][C])O[C][C])C1[C];371.2571:[C](=[C])C=1[C][C][C]2[C]([C][C]([C]3C([C])([C][C][C]C23[C])[C]O[C][C])OC([C])=O)C1[C];372.2594:[C](=[C])C=1[C][C][C]2[C]([C][C]([C]3C([C])([C][C][C]C23[C])[C]O[C][C])OC([C])=O)C1[C] 388.261359632 CNP0331531 C24H36O4 81.0695:[C6H8]+H+;83.0483:[C5H9O-2H]+;83.0853:[C6H11]+;91.0538:[C7H9-2H]+;93.0698:[C7H10-H]+;95.0858:[C7H10]+H+;96.0885:[C7H10+H]+H+;105.0702:[C8H9]+;107.0855:[C8H11]+;109.1008:[C8H13]+;119.0861:[C9H12-H]+;121.1019:[C9H12]+H+;133.0995:[C10H14-H]+;145.1003:[C11H15-2H]+;199.1487:[C15H21-2H]+;212.1529:[C12H19O3]+H+;229.1603:[C16H23O-2H]+;245.1528:[C16H22O2-H]+;255.1561:[C14H22O4]+H+;271.1696:[C18H25O2-2H]+;272.1717:[C18H25O2-H]+;285.1854:[C19H27O2-2H]+;298.1878:[C20H28O2-2H]+;318.2318:[C20H30O3]+;335.236:[C20H31O4]+;336.2405:[C20H31O4]+H+;354.2507:[C24H36O2-2H]+;371.2571:[C24H36O3-H]+;372.2594:[C24H36O3]+ UHFFFAOYSA SNAWFDHPTJMVKB 538.9589627742084 81.0695_54.8;83.0483_50.5;83.0853_60.2;91.0538_68.7;93.0698_118.2;95.0858_128.9;96.0885_46.2;105.0702_59.1;107.0855_58.0;109.1008_47.3;119.0861_72.0;121.1019_54.8;133.0995_66.6;145.1003_65.5;199.1487_52.6;212.1529_103.1;229.1603_47.3;245.1528_118.2;255.1561_43.0;271.1696_440.4;272.1717_98.8;285.1854_225.6;298.1878_67.7;318.2318_68.7;335.236_709.0;336.2405_139.6;354.2507_290.0;371.2571_204.1;372.2594_63.4 29 62 805 805_CNP0331531 0.7817410165273972 0.6041576044808743 InChI=1S/C24H36O4/c1-6-22(2)13-10-18-17(15-22)8-9-19-23(3,11-7-12-24(18,19)4)16-28-21(26)14-20(25)27-5/h6,19H,1,7-16H2,2-5H3 796.0;1256.0;696.0;1244.0;1044.0;796.0;696.0;1044.0;1044.0;1044.0;796.0;696.0;1244.0;796.0;1592.0;1256.0;1156.0;1244.0;1244.0;696.0;1244.0;1144.0;1244.0;896.0;1439.0;696.0;796.0;1686.0;843.0;743.0 2 81.0695:[C](=[C])C([C])([C])[C];83.0483:[C]([C])[C]([C])[C][O];83.0853:[C](=[C])C([C])([C])[C];91.0538:[C]1[C][C]=[C][C][C]1[C];93.0698:[C]1[C][C]=[C][C][C]1[C];95.0858:[C](=[C])C([C])([C][C])[C];96.0885:[C](=[C])C([C])([C][C])[C];105.0702:[C](=[C])[C]1[C][C][C]=[C][C]1;107.0855:[C]1[C][C]=C([C])[C][C]1[C];109.1008:[C]1[C][C][C]([C])[C][C]1[C];119.0861:[C](=[C])C1([C])[C][C][C]=[C][C]1;121.1019:[C](=[C])C1([C])[C][C][C]=[C][C]1;131.0848:[C](=[C])[C]1[C][C][C]=C([C][C])[C]1;133.0995:[C](=[C])C1([C])[C][C][C]=C([C])[C]1;145.1003:[C](=[C])C1([C])[C][C]C(=[C][C]1)[C][C];151.1157:[C]1[C][C][C]([C])[C]([C])C1([C])[C][O];153.0543:[C]([C])[C]([C])[C]OC([C][C]=O)=O;199.1487:[C](=[C])[C]1[C][C]C2=C([C][C][C]C2([C])[C][C])[C]1;245.1528:[C]1[C][C]=C([C])C2([C])[C][C][C]C([C])([C]OC([C])=O)[C]12;255.1561:[C]1[C][C][C]([C])[C]([C])C1([C])[C]OC([C]C(=O)O[C])=O;271.1696:[C](=[C])C1([C])[C][C]C2=C([C][C][C]([C]([C])[C]O[C]=O)[C]2[C])[C]1;272.1717:[C](=[C])C1([C])[C][C]C2=C([C][C][C]([C]([C])[C]O[C]=O)[C]2[C])[C]1;285.1854:[C](=[C])C1([C])[C][C]C2=C([C][C][C]([C]([C])[C]OC([C])=O)[C]2[C])[C]1;298.1878:[C](=[C])[C]1[C][C]C2=C([C][C][C]3C([C])([C][C][C]C23[C])[C]O[C]=O)[C]1;318.2318:[C]1[C]C([C])=C([C][C])C2([C])[C][C][C]C([C])([C]OC([C][C]O[C])=O)[C]12;335.236:[C]1[C]C([C])=C([C][C])C2([C])[C][C][C]C([C])([C]OC([C]C(=O)O[C])=O)[C]12;336.2405:[C]1[C]C([C])=C([C][C])C2([C])[C][C][C]C([C])([C]OC([C]C(=O)O[C])=O)[C]12;354.2507:[C](=[C])C1([C])[C][C]C2=C([C][C][C]3C([C])([C][C][C]C23[C])[C]O[C][C][C]O[C])[C]1;371.2571:[C](=[C])C1([C])[C][C]C2=C([C][C][C]3C([C])([C][C][C]C23[C])[C]OC([C][C]O[C])=O)[C]1;372.2594:[C](=[C])C1([C])[C][C]C2=C([C][C][C]3C([C])([C][C][C]C23[C])[C]OC([C][C]O[C])=O)[C]1 388.261359632 CNP0281108 C24H36O4 81.0695:[C6H10-H]+;83.0483:[C5H9O-2H]+;83.0853:[C6H10]+H+;91.0538:[C7H9-2H]+;93.0698:[C7H9]+;95.0858:[C7H12-H]+;96.0885:[C7H12]+;105.0702:[C8H9]+;107.0855:[C8H11]+;109.1008:[C8H13]+;119.0861:[C9H12-H]+;121.1019:[C9H12]+H+;131.0848:[C10H13-2H]+;133.0995:[C10H14-H]+;145.1003:[C11H15-2H]+;151.1157:[C10H17O-2H]+;153.0543:[C8H10O3-H]+;199.1487:[C15H21-2H]+;245.1528:[C16H23O2-2H]+;255.1561:[C14H22O4]+H+;271.1696:[C18H25O2-2H]+;272.1717:[C18H25O2-H]+;285.1854:[C19H27O2-2H]+;298.1878:[C20H28O2-2H]+;318.2318:[C20H30O3]+;335.236:[C20H30O4]+H+;336.2405:[C20H30O4+H]+H+;354.2507:[C24H36O2-2H]+;371.2571:[C24H36O3-H]+;372.2594:[C24H36O3]+ UHFFFAOYSA ALDRNKFKKDHRPU 536.77849478412 81.0695_54.8;83.0483_50.5;83.0853_60.2;91.0538_68.7;93.0698_118.2;95.0858_128.9;96.0885_46.2;105.0702_59.1;107.0855_58.0;109.1008_47.3;119.0861_72.0;121.1019_54.8;131.0848_69.8;133.0995_66.6;145.1003_65.5;151.1157_48.3;153.0543_43.0;199.1487_52.6;245.1528_118.2;255.1561_43.0;271.1696_440.4;272.1717_98.8;285.1854_225.6;298.1878_67.7;318.2318_68.7;335.236_709.0;336.2405_139.6;354.2507_290.0;371.2571_204.1;372.2594_63.4 30 62 805 805_CNP0281108 0.7808671809195745 0.6034119164112112 InChI=1S/C24H36O4/c1-6-22(2)13-10-18-17(15-22)8-9-19-23(3,11-7-12-24(18,19)4)16-28-21(26)14-20(25)27-5/h6,10,17,19H,1,7-9,11-16H2,2-5H3 796.0;1256.0;696.0;1244.0;1044.0;960.0;960.0;1044.0;1044.0;1044.0;796.0;696.0;1244.0;796.0;1592.0;1256.0;1156.0;1244.0;1244.0;696.0;1244.0;1144.0;1244.0;896.0;1439.0;696.0;796.0;1686.0;843.0;743.0 2 81.0695:[C](=[C])C([C])([C])[C];83.0483:[C]([C])[C]([C])[C][O];83.0853:[C](=[C])C([C])([C])[C];91.0538:[C]1[C]=[C][C][C][C]1[C];93.0698:[C]1[C]=[C][C][C][C]1[C];95.0858:[C](=[C])C([C])([C][C])[C];96.0885:[C](=[C])C([C])([C][C])[C];105.0702:[C](=[C])[C]1[C][C]=[C][C][C]1;107.0855:[C]1[C]=[C][C]([C])[C][C]1[C];109.1008:[C]1[C][C][C]([C])[C][C]1[C];119.0861:[C](=[C])C1([C])[C][C]=[C][C][C]1;121.1019:[C](=[C])C1([C])[C][C]=[C][C][C]1;131.0848:[C](=[C])[C]1[C][C]=[C][C]([C][C])[C]1;133.0995:[C](=[C])C1([C])[C][C]=[C][C]([C])[C]1;145.1003:[C](=[C])C1([C])[C][C]=C([C][C]1)[C][C];151.1157:[C]1[C][C][C]([C])[C]([C])C1([C])[C][O];153.0543:[C]([C])[C]([C])[C]OC([C][C]=O)=O;199.1487:[C](=[C])[C]1[C][C]=C2[C]([C][C][C]C2([C])[C][C])[C]1;245.1528:[C]1[C][C]C(=[C])C2([C])[C][C][C]C([C])([C]OC([C])=O)[C]12;255.1561:[C]1[C][C][C]([C])[C]([C])C1([C])[C]OC([C]C(=O)O[C])=O;271.1696:[C](=[C])C1([C])[C][C]=C2[C]([C][C][C]([C]([C])[C]O[C]=O)[C]2[C])[C]1;272.1717:[C](=[C])C1([C])[C][C]=C2[C]([C][C][C]([C]([C])[C]O[C]=O)[C]2[C])[C]1;285.1854:[C](=[C])C1([C])[C][C]=C2[C]([C][C][C]([C]([C])[C]OC([C])=O)[C]2[C])[C]1;298.1878:[C](=[C])[C]1[C][C]=C2[C]([C][C][C]3C([C])([C][C][C]C23[C])[C]O[C]=O)[C]1;318.2318:[C]1[C][C]([C])C(=[C][C])C2([C])[C][C][C]C([C])([C]OC([C][C]O[C])=O)[C]12;335.236:[C]1[C][C]([C])C(=[C][C])C2([C])[C][C][C]C([C])([C]OC([C]C(=O)O[C])=O)[C]12;336.2405:[C]1[C][C]([C])C(=[C][C])C2([C])[C][C][C]C([C])([C]OC([C]C(=O)O[C])=O)[C]12;354.2507:[C](=[C])C1([C])[C][C]=C2[C]([C][C][C]3C([C])([C][C][C]C23[C])[C]O[C][C][C]O[C])[C]1;371.2571:[C](=[C])C1([C])[C][C]=C2[C]([C][C][C]3C([C])([C][C][C]C23[C])[C]OC([C][C]O[C])=O)[C]1;372.2594:[C](=[C])C1([C])[C][C]=C2[C]([C][C][C]3C([C])([C][C][C]C23[C])[C]OC([C][C]O[C])=O)[C]1 388.261359632 CNP0226815 C24H36O4 81.0695:[C6H10-H]+;83.0483:[C5H9O-2H]+;83.0853:[C6H10]+H+;91.0538:[C7H9-2H]+;93.0698:[C7H9]+;95.0858:[C7H11]+;96.0885:[C7H11]+H+;105.0702:[C8H9]+;107.0855:[C8H11]+;109.1008:[C8H13]+;119.0861:[C9H12-H]+;121.1019:[C9H12]+H+;131.0848:[C10H13-2H]+;133.0995:[C10H14-H]+;145.1003:[C11H15-2H]+;151.1157:[C10H17O-2H]+;153.0543:[C8H10O3-H]+;199.1487:[C15H21-2H]+;245.1528:[C16H23O2-2H]+;255.1561:[C14H22O4]+H+;271.1696:[C18H25O2-2H]+;272.1717:[C18H25O2-H]+;285.1854:[C19H27O2-2H]+;298.1878:[C20H28O2-2H]+;318.2318:[C20H30O3]+;335.236:[C20H30O4]+H+;336.2405:[C20H30O4+H]+H+;354.2507:[C24H36O2-2H]+;371.2571:[C24H36O3-H]+;372.2594:[C24H36O3]+ UHFFFAOYSA FBCQVMJGJQYLIM 536.1159701106845 81.0695_54.8;83.0483_50.5;83.0853_60.2;91.0538_68.7;93.0698_118.2;95.0858_128.9;96.0885_46.2;105.0702_59.1;107.0855_58.0;109.1008_47.3;119.0861_72.0;121.1019_54.8;131.0848_69.8;133.0995_66.6;145.1003_65.5;151.1157_48.3;153.0543_43.0;199.1487_52.6;245.1528_118.2;255.1561_43.0;271.1696_440.4;272.1717_98.8;285.1854_225.6;298.1878_67.7;318.2318_68.7;335.236_709.0;336.2405_139.6;354.2507_290.0;371.2571_204.1;372.2594_63.4 30 62 805 805_CNP0226815 0.7805280585444297 0.6024998472400719 InChI=1S/C24H36O4/c1-19(9-6-10-20(2)12-8-14-22(4)17-25)11-7-13-21(3)15-16-28-24(27)23(5)18-26/h10-11,14-15,17-18,26H,6-9,12-13,16H2,1-5H3 796.0;348.0;696.0;1160.0;796.0;696.0;796.0;696.0;1291.0;796.0;1072.0;712.0;1291.0;908.0;808.0;908.0;348.0;796.0;448.0;1203.0;1103.0;360.0;460.0 2 81.0695:[C]([C][C])=C([C])[C];83.0483:[C]([C])=C([C])[C]=O;83.0853:[C]([C][C])=C([C])[C];93.0698:[C]([C])=C([C])[C][C][C];95.0858:[C]([C])C([C])=[C][C][C];96.0885:[C]([C])C([C])=[C][C][C];107.0855:[C]([C][C]=[C][C])C([C])=[C];109.1008:[C]([C][C]=[C][C])C([C])=[C];119.0861:[C]([C][C]=C([C])[C])C([C])=[C];121.1019:[C]([C][C]C([C])=[C])=C([C])[C];130.0725:[C]([C])OC(C([C])=[C][O])=O;133.0995:[C]([C])=C([C])[C][C][C]=C([C])[C];151.1157:[C]([C])=C([C])[C][C][C]=C([C])[C]=O;153.0543:[C]([C]=[C][C])OC(C([C])=[C][O])=O;245.1528:[C]([C][C])C([C])=[C][C][C]C([C])=[C][C]OC(C([C])=[C])=O;271.1696:[C]([C][C]=[C][C])C([C])=[C][C][C]C([C])=[C][C]OC(C([C])=[C])=O;272.1717:[C]([C][C]=[C][C])C([C])=[C][C][C]C([C])=[C][C]OC(C([C])=[C])=O;285.1854:[C]([C][C]=C([C])[C])C([C])=[C][C][C]C([C])=[C][C]OC(C([C])=[C])=O;318.2318:[C]([C][C]=C([C])[C][C])C([C])=[C][C][C]C([C])=[C][C]OC(C([C])=[C][O])=O;353.2469:[C]([C][C]=C([C])[C][C][C]=C([C])[C])C([C])=[C][C][C]C([C])=[C][C]OC(C([C])=[C])=O;354.2507:[C]([C][C]=C([C])[C][C][C]=C([C])[C])C([C])=[C][C][C]C([C])=[C][C]OC(C([C])=[C])=O;371.2571:[C]([C][C]=C([C])[C][C][C]=C([C])[C]=O)C([C])=[C][C][C]C([C])=[C][C]OC(C([C])=[C])=O;372.2594:[C]([C][C]=C([C])[C][C][C]=C([C])[C]=O)C([C])=[C][C][C]C([C])=[C][C]OC(C([C])=[C])=O 388.261359632 CNP0226457 C24H36O4 81.0695:[C6H10-H]+;83.0483:[C5H7O]+;83.0853:[C6H10]+H+;93.0698:[C7H11-2H]+;95.0858:[C7H12-H]+;96.0885:[C7H12]+;107.0855:[C8H12-H]+;109.1008:[C8H12]+H+;119.0861:[C9H13-2H]+;121.1019:[C9H14-H]+;130.0725:[C6H8O3+H]+H+;133.0995:[C10H15-2H]+;151.1157:[C10H15O]+;153.0543:[C8H10O3-H]+;245.1528:[C16H22O2-H]+;271.1696:[C18H25O2-2H]+;272.1717:[C18H25O2-H]+;285.1854:[C19H27O2-2H]+;318.2318:[C20H31O3-H]+;353.2469:[C24H34O2-H]+;354.2507:[C24H34O2]+;371.2571:[C24H34O3]+H+;372.2594:[C24H34O3+H]+H+ UHFFFAOYSA JYQVRBSGMTVCKG 535.305620107321 81.0695_54.8;83.0483_50.5;83.0853_60.2;93.0698_118.2;95.0858_128.9;96.0885_46.2;107.0855_58.0;109.1008_47.3;119.0861_72.0;121.1019_54.8;130.0725_74.1;133.0995_66.6;151.1157_48.3;153.0543_43.0;245.1528_118.2;271.1696_440.4;272.1717_98.8;285.1854_225.6;318.2318_68.7;353.2469_999.0;354.2507_290.0;371.2571_204.1;372.2594_63.4 23 62 805 805_CNP0226457 0.7556444048331428 0.5986201569037835 InChI=1S/C24H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20-18-22(27)24-21(26)16-19(25)17-23(24)28-20/h16-18,25-26H,2-15H2,1H3 1056.0;1056.0;796.0;1256.0;1056.0;896.0;1256.0;1056.0;1672.0;1256.0;1772.0;972.0;1056.0;1508.0;1044.0;1508.0;720.0;820.0;360.0;460.0 2 81.0695:[C]([C])[C][C][c][c];83.0483:[C]([C])[C]c([c])o;83.0853:[C]([C])[C][C][C][C];93.0698:[C]([C])[C][C][C][c][c];95.0858:[C]([C])[C][C][C][c][c];96.0885:[C]([C])[C][C][C][C][C];107.0855:[C]([C])[C][C][C][C][c][c];109.1008:[C]([C])[C][C][C][C][c][c];121.1019:[C]([C])[C][C][C][C][C][c][c];149.0234:c1([c]c(c(c([c])=O)[c][c]1)[O])[O];151.1157:[C]([C])[C][C][C][C][C][c][c]c=O;153.0543:c1([c]c([c]c([c]1)o[c][C])[O])[O];245.1528:[C]([C])[C][C][C][C][C][C][C][C]c1[c]c([c]c([c])o1)=O;272.1717:[C]([C])[C][C][C][C][C][C][C][C][C][C]c1[c]c([c]c([c])o1)=O;318.2318:[C]([C])[C][C][C][C][C][C][C][C][C][C]c([c])oc1[c]c([c]c([c]1)[O])[O];335.236:[C]([C])[C][C][C][C][C][C][C][C][C][C][c]oc1[c]c([c]c(c1c=O)[O])[O];353.2469:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C]c1[c]c(c2[c][c][c][c]c2o1)=O;354.2507:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C]c1[c]c(c2[c][c][c][c]c2o1)=O;371.2571:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C]c1[c]c(c2c([c][c][c]c2o1)[O])=O;372.2594:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C]c1[c]c(c2c([c][c][c]c2o1)[O])=O 388.261359632 CNP0299330 C24H36O4 81.0695:[C6H9]+;83.0483:[C5H7O]+;83.0853:[C6H12-H]+;93.0698:[C7H11-2H]+;95.0858:[C7H11]+;96.0885:[C7H14-2H]+;107.0855:[C8H13-2H]+;109.1008:[C8H13]+;121.1019:[C9H15-2H]+;149.0234:[C8H5O3]+;151.1157:[C10H15O]+;153.0543:[C8H6O3+2H]+H+;245.1528:[C16H22O2-H]+;272.1717:[C18H26O2-2H]+;318.2318:[C20H29O3]+H+;335.236:[C20H28O4+2H]+H+;353.2469:[C24H32O2]+H+;354.2507:[C24H32O2+H]+H+;371.2571:[C24H34O3]+H+;372.2594:[C24H34O3+H]+H+ UHFFFAOYSA ASOPTATVXGFPQP 531.8586150154447 81.0695_54.8;83.0483_50.5;83.0853_60.2;93.0698_118.2;95.0858_128.9;96.0885_46.2;107.0855_58.0;109.1008_47.3;121.1019_54.8;149.0234_104.2;151.1157_48.3;153.0543_43.0;245.1528_118.2;272.1717_98.8;318.2318_68.7;335.236_709.0;353.2469_999.0;354.2507_290.0;371.2571_204.1;372.2594_63.4 20 62 805 805_CNP0299330 0.741456391074464 0.5926710707921979 InChI=1S/C24H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20-18-22(27)24-21(26)16-19(25)17-23(24)28-20/h15-17,25-26H,2-14,18H2,1H3 1056.0;1056.0;796.0;1256.0;1056.0;896.0;1256.0;1056.0;1672.0;1256.0;1772.0;808.0;1056.0;1508.0;1044.0;1772.0;720.0;820.0;360.0;460.0 2 81.0695:[C]([C])[C][C][C]=[C];83.0483:[C]([C])[C][C]=[C][O];83.0853:[C]([C])[C][C][C][C];93.0698:[C]([C])[C][C][C][C]=[C];95.0858:[C]([C])[C][C][C][C]=[C];96.0885:[C]([C])[C][C][C][C][C];107.0855:[C]([C])[C][C][C][C][C]=[C];109.1008:[C]([C])[C][C][C][C][C]=[C];121.1019:[C]([C])[C][C][C][C][C][C]=[C];149.0234:c1([c]c(c(C([C])=O)[c][c]1)[O])[O];151.1157:[C]([C])[C][C][C][C][C]=[C][C][C]=O;153.0543:c1([c]c([c]c([c]1)O[C][C])[O])[O];245.1528:[C]([C])[C][C][C][C][C][C][C][C]=C1[C]C([c]c([c])O1)=O;272.1717:[C]([C])[C][C][C][C][C][C][C][C][C][C]=C1[C]C([c]c([c])O1)=O;318.2318:[C]([C])[C][C][C][C][C][C][C][C][C][C][C]=[C]Oc1[c]c([c]c([c]1)[O])[O];335.236:[C]([C])[C][C][C][C][C][C][C][C][C][C]=C1[C]C(c([c][O])c([c][c][O])O1)=O;353.2469:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C]=C1[C]C(c2[c][c][c][c]c2O1)=O;354.2507:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C]=C1[C]C(c2[c][c][c][c]c2O1)=O;371.2571:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C]=C1[C]C(c2c([c][c][c]c2O1)[O])=O;372.2594:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C]=C1[C]C(c2c([c][c][c]c2O1)[O])=O 388.261359632 CNP0200058 C24H36O4 81.0695:[C6H9]+;83.0483:[C5H7O]+;83.0853:[C6H12-H]+;93.0698:[C7H11-2H]+;95.0858:[C7H11]+;96.0885:[C7H14-2H]+;107.0855:[C8H13-2H]+;109.1008:[C8H13]+;121.1019:[C9H15-2H]+;149.0234:[C8H6O3-H]+;151.1157:[C10H15O]+;153.0543:[C8H6O3+2H]+H+;245.1528:[C16H22O2-H]+;272.1717:[C18H26O2-2H]+;318.2318:[C20H29O3]+H+;335.236:[C20H28O4+2H]+H+;353.2469:[C24H32O2]+H+;354.2507:[C24H32O2+H]+H+;371.2571:[C24H34O3]+H+;372.2594:[C24H34O3+H]+H+ UHFFFAOYSA IQTHAFCOBIWDSO 526.5730049947583 81.0695_54.8;83.0483_50.5;83.0853_60.2;93.0698_118.2;95.0858_128.9;96.0885_46.2;107.0855_58.0;109.1008_47.3;121.1019_54.8;149.0234_104.2;151.1157_48.3;153.0543_43.0;245.1528_118.2;272.1717_98.8;318.2318_68.7;335.236_709.0;353.2469_999.0;354.2507_290.0;371.2571_204.1;372.2594_63.4 20 62 805 805_CNP0200058 0.7407550663344997 0.5889690413826353 InChI=1S/C24H36O4/c1-16(2)22-13-11-17(3)12-14-23(27-20(6)25)19(5)10-8-9-18(4)15-24(22)28-21(7)26/h9,11,13,16,23-24H,5,8,10,12,14-15H2,1-4,6-7H3 796.0;1056.0;696.0;1244.0;796.0;696.0;796.0;1244.0;796.0;696.0;1244.0;796.0;1256.0;1056.0;1256.0;1903.0;1044.0;1508.0;1244.0;1144.0;808.0;1056.0;696.0;796.0;1686.0;843.0;743.0 2 81.0695:[C]([C][C])=C([C])[C];83.0483:[C]([C])C(=[C])[C][O];83.0853:[C]([C][C])=C([C])[C];91.0538:[C]([C]=[C][C])=[C][C][C];93.0698:[C]([C][C][C]=[C])=[C][C];95.0858:[C]([C][C][C]=[C])=[C][C];96.0885:[C]([C][C][C]=[C])=[C][C];105.0702:[C]([C]=C([C])[C])=[C][C][C];107.0855:[C]([C]=[C][C])=[C][C]([C])[C];109.1008:[C]([C]=[C][C])=[C][C]([C])[C];119.0861:[C]([C]=C([C])[C][C])=[C][C][C];121.1019:[C]([C]=C([C])[C])=[C][C]([C])[C];133.0995:[C]([C])([C])C(=[C])[C][C]C([C])=[C];151.1157:[C]([C])([C])C(=[C])[C]([C]C([C])=[C])[O];212.1529:[C]([C][C]C(=[C])[C][O])=C([C])[C][C]OC([C])=O;229.1603:[C]([C][C]C(=[C])[C]([C][C]C([C])=[C][C])O[C][C])=[C][C];245.1528:[C]([C][C][C]=[C])=C([C])[C][C]([C]=[C][C]=[C][C])OC([C])=O;255.1561:[C]([C][C][C][C]([C])OC([C])=O)=C([C])[C][C]OC([C])=O;271.1696:[C]([C][C][C]=[C])=C([C])[C][C](C(=[C][C]=[C][C])[C][C])OC([C])=O;272.1717:[C]([C][C][C]=[C])=C([C])[C][C](C(=[C][C]=[C][C])[C][C])OC([C])=O;285.1854:[C]=1[C][C]C(=[C])[C][C][C]C([C])=[C][C]=[C][C]([C]C1[C])OC([C])=O;318.2318:[C]([C]=C([C])[C][C][C]([C]=[C])[O])=C([C]([C])[C])[C]([C]C([C])=[C])OC([C])=O;335.236:[C]([C]=C([C])[C][C][C]OC([C])=O)=C([C]([C])[C])[C]([C]C([C])=[C])OC([C])=O;336.2405:[C]([C]=C([C])[C][C][C]OC([C])=O)=C([C]([C])[C])[C]([C]C([C])=[C])OC([C])=O;354.2507:[C]=1[C][C]C(=[C])[C]([C][C]C([C])=[C][C]=C([C]([C])[C])[C]([C]C1[C])O[C][C])O[C][C];371.2571:[C]=1[C][C]C(=[C])[C]([C][C]C([C])=[C][C]=C([C]([C])[C])[C]([C]C1[C])OC([C])=O)O[C][C];372.2594:[C]=1[C][C]C(=[C])[C]([C][C]C([C])=[C][C]=C([C]([C])[C])[C]([C]C1[C])OC([C])=O)O[C][C] 388.261359632 CNP0116140 C24H36O4 81.0695:[C6H10-H]+;83.0483:[C5H7O]+;83.0853:[C6H10]+H+;91.0538:[C7H9-2H]+;93.0698:[C7H10-H]+;95.0858:[C7H10]+H+;96.0885:[C7H10+H]+H+;105.0702:[C8H11-2H]+;107.0855:[C8H12-H]+;109.1008:[C8H12]+H+;119.0861:[C9H13-2H]+;121.1019:[C9H14-H]+;133.0995:[C10H15-2H]+;151.1157:[C10H15O]+;212.1529:[C12H17O3+2H]+H+;229.1603:[C16H23O-2H]+;245.1528:[C16H21O2]+;255.1561:[C14H20O4+2H]+H+;271.1696:[C18H25O2-2H]+;272.1717:[C18H25O2-H]+;285.1854:[C19H26O2-H]+;318.2318:[C20H29O3]+H+;335.236:[C20H30O4]+H+;336.2405:[C20H30O4+H]+H+;354.2507:[C24H36O2-2H]+;371.2571:[C24H36O3-H]+;372.2594:[C24H36O3]+ UHFFFAOYSA YNZHDHOLDNJBTI 523.283847067467 81.0695_54.8;83.0483_50.5;83.0853_60.2;91.0538_68.7;93.0698_118.2;95.0858_128.9;96.0885_46.2;105.0702_59.1;107.0855_58.0;109.1008_47.3;119.0861_72.0;121.1019_54.8;133.0995_66.6;151.1157_48.3;212.1529_103.1;229.1603_47.3;245.1528_118.2;255.1561_43.0;271.1696_440.4;272.1717_98.8;285.1854_225.6;318.2318_68.7;335.236_709.0;336.2405_139.6;354.2507_290.0;371.2571_204.1;372.2594_63.4 27 62 805 805_CNP0116140 0.7522698363645338 0.587671609019824 InChI=1S/C24H36O4/c1-13(2)10-18(27-16(5)25)11-15(4)19-12-21(28-17(6)26)24(7)20-9-8-14(3)22(20)23(19)24/h10,14,18-23H,4,8-9,11-12H2,1-3,5-7H3 796.0;808.0;696.0;1492.0;1392.0;1392.0;1244.0;808.0;708.0;1256.0;796.0;1244.0;1056.0;1291.0;796.0;1508.0;1256.0;908.0;1172.0;1056.0;448.0;1492.0;1686.0;843.0;743.0 2 81.0695:[C]1[C][C]([C])[C][C]1;83.0483:C([C])([C])=[C][C][O];83.0853:[C]1[C][C]([C])[C][C]1;93.0698:[C]([C])[C]1[C][C]([C])[C]1;95.0858:[C]([C])([C])[C]([C][C])[C];96.0885:[C]([C])([C])[C]([C][C])[C];105.0702:[C]1[C][C][C]2[C]1[C]([C])[C]2;107.0855:C([C])([C])=[C][C][C][C]=[C];109.1008:C([C])([C])=[C][C][C][C]=[C];119.0861:C([C])([C])=[C][C][C]C(=[C])[C];121.1019:[C]1[C][C]([C])[C]2[C]1[C]([C])[C]2;133.0995:[C]1[C][C]([C])[C]2[C]1[C]([C])[C]2[C];151.1157:[C]1[C][C]([C])[C]2[C]1C([C])([C][O])[C]2;229.1603:[C]1[C][C]([C])[C]2[C]1C3([C])[C]([C][C]([C]=[C])[C]23)O[C][C];245.1528:[C]1[C][C][C]2[C]1C3([C])[C]([C][C](C(=[C])[C])[C]23)OC([C])=O;255.1561:C([C])([C])=[C][C]([C][C][C][C][C]OC([C])=O)OC([C])=O;271.1696:C([C])([C])=[C][C][C]C(=[C])[C]1[C][C](C2([C])[C][C][C]12)OC([C])=O;272.1717:[C]1[C][C]([C])[C]2[C]1C3([C])[C]([C][C](C(=[C])[C][C])[C]23)OC([C])=O;285.1854:[C]1[C][C]([C])[C]2[C]1C3([C])[C]([C][C](C(=[C])[C][C][C])[C]23)OC([C])=O;318.2318:C([C])([C])=[C][C]([C]C(=[C])[C]1[C][C](C2([C])[C][C]([C][C])[C]12)OC([C])=O)[O];335.236:[C]1[C][C]([C])[C]2[C]1C3([C])[C]([C][C](C(=[C])[C][C]OC([C])=O)[C]23)OC([C])=O;336.2405:C([C])([C])=[C][C]([C]C(=[C])[C]([C][C]OC([C])=O)[C][C][C]([C])[C])OC([C])=O;354.2507:[C]1[C][C]([C])[C]2[C]1C3([C])[C]([C][C](C(=[C])[C][C]([C]=C([C])[C])O[C][C])[C]23)O[C][C];371.2571:[C]1[C][C]([C])[C]2[C]1C3([C])[C]([C][C](C(=[C])[C][C]([C]=C([C])[C])O[C][C])[C]23)OC([C])=O;372.2594:[C]1[C][C]([C])[C]2[C]1C3([C])[C]([C][C](C(=[C])[C][C]([C]=C([C])[C])O[C][C])[C]23)OC([C])=O 388.261359632 CNP0413501 C24H36O4 81.0695:[C6H10-H]+;83.0483:[C5H8O-H]+;83.0853:[C6H10]+H+;93.0698:[C7H10-H]+;95.0858:[C7H11]+;96.0885:[C7H11]+H+;105.0702:[C8H11-2H]+;107.0855:[C8H12-H]+;109.1008:[C8H12]+H+;119.0861:[C9H13-2H]+;121.1019:[C9H14-H]+;133.0995:[C10H15-2H]+;151.1157:[C10H15O]+;229.1603:[C16H23O-2H]+;245.1528:[C16H22O2-H]+;255.1561:[C14H20O4+2H]+H+;271.1696:[C18H25O2-2H]+;272.1717:[C18H26O2-2H]+;285.1854:[C19H27O2-2H]+;318.2318:[C20H29O3]+H+;335.236:[C20H29O4+H]+H+;336.2405:[C20H30O4+H]+H+;354.2507:[C24H36O2-2H]+;371.2571:[C24H36O3-H]+;372.2594:[C24H36O3]+ UHFFFAOYSA XJSUFPRPSVYSPS 522.1311117784815 81.0695_54.8;83.0483_50.5;83.0853_60.2;93.0698_118.2;95.0858_128.9;96.0885_46.2;105.0702_59.1;107.0855_58.0;109.1008_47.3;119.0861_72.0;121.1019_54.8;133.0995_66.6;151.1157_48.3;229.1603_47.3;245.1528_118.2;255.1561_43.0;271.1696_440.4;272.1717_98.8;285.1854_225.6;318.2318_68.7;335.236_709.0;336.2405_139.6;354.2507_290.0;371.2571_204.1;372.2594_63.4 25 62 805 805_CNP0413501 0.7733545778109848 0.5800849374076119 InChI=1S/C24H36O4/c1-14(2)9-8-10-15(3)19-13-20(27-17(5)25)23(7)22(19)21-16(4)11-12-24(21,23)28-18(6)26/h9-10,16,19-22H,8,11-13H2,1-7H3 712.0;612.0;796.0;696.0;796.0;1256.0;1244.0;1044.0;348.0;1244.0;796.0;1172.0;1492.0;1256.0;908.0;1172.0;1056.0;448.0;1492.0;1686.0;843.0;743.0 2 81.0695:[C]([C][C])=C([C])[C];83.0853:[C]([C][C])=C([C])[C];93.0698:[C]([C][C]=[C][C])=[C][C];95.0858:[C]([C][C]=[C][C])=[C][C];96.0885:[C]([C][C]=[C][C])=[C][C];105.0702:[C]([C][C]=C([C])[C])=[C][C];107.0855:[C]([C][C]=C([C])[C])=[C][C];109.1008:[C]([C][C]=[C][C])=C([C])[C];119.0861:[C]([C][C]=C([C])[C][C])=[C][C];121.1019:[C]([C][C]=C([C])[C])=C([C])[C];212.1529:[C]1[C][C]([C])[C]2[C]C([C])([C][O])C12OC([C])=O;245.1528:[C]1[C][C]([C])[C]2[C]3[C]([C][C]C3([C])C12OC([C])=O)[C][C];255.1561:[C]([C])([C])[C]C([C])([C]([C])[C]([C])OC([C])=O)OC([C])=O;271.1696:[C]([C][C]=C([C])[C]1[C][C]C2([C])[C]1[C][C]2OC([C])=O)=C([C])[C];272.1717:[C]([C])=C([C])[C]1[C][C]C2([C])[C]1[C]3[C]([C])[C][C]C32OC([C])=O;285.1854:[C][C][C]=C([C])[C]1[C][C]C2([C])[C]1[C]3[C]([C])[C][C]C32OC([C])=O;318.2318:[C]([C][C]=C([C])[C]1[C][C](C2([C])[C]1[C]C2([C][C])OC([C])=O)[O])=C([C])[C];335.236:[C]([C])=C([C])[C]1[C][C](C2([C])[C]1[C]3[C]([C])[C][C]C32OC([C])=O)OC([C])=O;336.2405:[C]([C][C]=C([C])[C][C][C]([C]([C])[C]([C][C])OC([C])=O)OC([C])=O)=C([C])[C];354.2507:[C]([C][C]=C([C])[C]1[C][C](C2([C])[C]1[C]3[C]([C])[C][C]C32O[C][C])O[C][C])=C([C])[C];371.2571:[C]([C][C]=C([C])[C]1[C][C](C2([C])[C]1[C]3[C]([C])[C][C]C32OC([C])=O)O[C][C])=C([C])[C];372.2594:[C]([C][C]=C([C])[C]1[C][C](C2([C])[C]1[C]3[C]([C])[C][C]C32OC([C])=O)O[C][C])=C([C])[C] 388.261359632 CNP0235833 C24H36O4 81.0695:[C6H10-H]+;83.0853:[C6H10]+H+;93.0698:[C7H10-H]+;95.0858:[C7H10]+H+;96.0885:[C7H10+H]+H+;105.0702:[C8H11-2H]+;107.0855:[C8H11]+;109.1008:[C8H13]+;119.0861:[C9H13-2H]+;121.1019:[C9H14-H]+;212.1529:[C12H17O3+2H]+H+;245.1528:[C16H23O2-2H]+;255.1561:[C14H21O4+H]+H+;271.1696:[C18H25O2-2H]+;272.1717:[C18H26O2-2H]+;285.1854:[C19H27O2-2H]+;318.2318:[C20H29O3]+H+;335.236:[C20H29O4+H]+H+;336.2405:[C20H30O4+H]+H+;354.2507:[C24H36O2-2H]+;371.2571:[C24H36O3-H]+;372.2594:[C24H36O3]+ UHFFFAOYSA ULLROVGWICSZTK 515.3905491533966 81.0695_54.8;83.0853_60.2;93.0698_118.2;95.0858_128.9;96.0885_46.2;105.0702_59.1;107.0855_58.0;109.1008_47.3;119.0861_72.0;121.1019_54.8;212.1529_103.1;245.1528_118.2;255.1561_43.0;271.1696_440.4;272.1717_98.8;285.1854_225.6;318.2318_68.7;335.236_709.0;336.2405_139.6;354.2507_290.0;371.2571_204.1;372.2594_63.4 22 62 805 805_CNP0235833 0.7649054736289843 0.5744296382336151 InChI=1S/C24H36O4/c1-15-12-24-13-18(15)7-8-19(24)23(5)10-6-9-22(4,14-27-16(2)25)20(23)11-21(24)28-17(3)26/h12,18-21H,6-11,13-14H2,1-5H3 1256.0;1256.0;1056.0;1492.0;1392.0;1392.0;1392.0;1044.0;1144.0;1044.0;796.0;696.0;1256.0;1056.0;1256.0;1156.0;1256.0;1256.0;796.0;1144.0;1244.0;1144.0;1244.0;896.0;1056.0;1144.0;1244.0;1686.0;843.0;743.0 2 81.0695:[C]([C][C])[C]([C])[C];83.0483:[C]([C])[C]([C])[C][O];83.0853:[C]([C][C])[C]([C])[C];91.0538:C1([C])=[C][C]([C][C]1)[C];93.0698:C1([C])=[C][C][C][C]1[C];95.0858:[C][C][C]([C])C([C])=[C];96.0885:[C][C][C][C]([C])[C][C];105.0702:[C]1[C][C]2[C][C]([C]=[C]2)[C]1;107.0855:[C]1[C][C]2[C][C]([C]=[C]2)[C]1;109.1008:[C]1[C][C][C]([C])[C][C]1[C];119.0861:[C]1[C][C]2[C][C]([C]=C2[C])[C]1;121.1019:[C]1[C][C]2[C][C]([C]=C2[C])[C]1;131.0848:[C]1[C][C]2[C]C([C]=C2[C])([C]1)[C];133.0995:[C]1[C][C]2[C]C([C]=C2[C])([C]1)[C];145.1003:[C]1[C][C]2[C]C([C]=C2[C])([C]1)[C][C];151.1157:[C]1[C][C]2[C]C([C]=C2[C])([C]1)[C][O];199.1487:[C]1[C][C]2[C]C3([C]=C2[C])[C]1C([C])([C])[C][C][C]3;229.1603:[C]1[C][C]2[C]C3([C]=C2[C])[C]1C([C])([C][C])[C][C][C]3[O];245.1528:[C]1[C][C]2[C]C3([C]=C2[C])[C]1[C]([C])[C][C][C]3OC([C])=O;255.1561:[C]1[C][C][C]([C])[C]([C][C]OC([C])=O)C1([C])[C]O[C]=O;271.1696:[C]1[C][C]2[C]C3([C]=[C]2)[C]1C([C])([C][C][C])[C][C][C]3OC([C])=O;272.1717:[C]1[C][C]2[C]C3([C]=[C]2)[C]1C([C])([C][C][C])[C][C][C]3OC([C])=O;285.1854:[C]1[C][C]2[C][C]([C]=[C]2)[C]1C3([C])[C][C][C]C([C])([C]OC([C])=O)[C]3;298.1878:[C]1[C][C]2[C]C3([C]=[C]2)[C]1C4([C])[C][C][C][C]([C])[C]4[C][C]3OC([C])=O;318.2318:[C]1[C][C]2[C]C3([C]=C2[C])[C]1[C]([C])[C]([C][C]3OC([C])=O)C([C])([C])[C][O];335.236:[C]1[C][C][C][C]2[C]1C3([C])[C][C][C]C([C])([C]O[C]=O)[C]3[C][C]2OC([C])=O;336.2405:[C]1[C][C][C][C]2[C]1C3([C])[C][C][C]C([C])([C]O[C]=O)[C]3[C][C]2OC([C])=O;354.2507:[C]1[C][C]2[C]C3([C]=C2[C])[C]1C4([C])[C][C][C]C([C])([C]O[C][C])[C]4[C][C]3O[C][C];371.2571:[C]1[C][C]2[C]C3([C]=C2[C])[C]1C4([C])[C][C][C]C([C])([C]O[C][C])[C]4[C][C]3OC([C])=O;372.2594:[C]1[C][C]2[C]C3([C]=C2[C])[C]1C4([C])[C][C][C]C([C])([C]O[C][C])[C]4[C][C]3OC([C])=O 388.261359632 CNP0370008 C24H36O4 81.0695:[C6H11-2H]+;83.0483:[C5H9O-2H]+;83.0853:[C6H11]+;91.0538:[C7H8-H]+;93.0698:[C7H9]+;95.0858:[C7H11]+;96.0885:[C7H12]+;105.0702:[C8H9]+;107.0855:[C8H9+H]+H+;109.1008:[C8H13]+;119.0861:[C9H12-H]+;121.1019:[C9H12]+H+;131.0848:[C10H13-2H]+;133.0995:[C10H13]+;145.1003:[C11H15-2H]+;151.1157:[C10H13O+H]+H+;199.1487:[C15H21-2H]+;229.1603:[C16H23O-2H]+;245.1528:[C16H22O2-H]+;255.1561:[C14H21O4+H]+H+;271.1696:[C18H25O2-2H]+;272.1717:[C18H25O2-H]+;285.1854:[C19H27O2-2H]+;298.1878:[C20H28O2-2H]+;318.2318:[C20H29O3]+H+;335.236:[C20H29O4+H]+H+;336.2405:[C20H29O4+2H]+H+;354.2507:[C24H36O2-2H]+;371.2571:[C24H36O3-H]+;372.2594:[C24H36O3]+ UHFFFAOYSA ZTPYNKGHBHVXFP 510.3659612715967 81.0695_54.8;83.0483_50.5;83.0853_60.2;91.0538_68.7;93.0698_118.2;95.0858_128.9;96.0885_46.2;105.0702_59.1;107.0855_58.0;109.1008_47.3;119.0861_72.0;121.1019_54.8;131.0848_69.8;133.0995_66.6;145.1003_65.5;151.1157_48.3;199.1487_52.6;229.1603_47.3;245.1528_118.2;255.1561_43.0;271.1696_440.4;272.1717_98.8;285.1854_225.6;298.1878_67.7;318.2318_68.7;335.236_709.0;336.2405_139.6;354.2507_290.0;371.2571_204.1;372.2594_63.4 30 62 805 805_CNP0370008 0.7734518542445049 0.5739269266767154 InChI=1S/C24H36O4/c1-15-12-24-13-18(15)7-8-19(24)23(5)10-6-9-22(4,14-27-16(2)25)20(23)11-21(24)28-17(3)26/h18-21H,1,6-14H2,2-5H3 1256.0;1256.0;1056.0;1492.0;1392.0;1392.0;1392.0;1408.0;1244.0;1044.0;796.0;696.0;1256.0;1056.0;1256.0;1156.0;1256.0;1256.0;796.0;1144.0;1244.0;1144.0;1244.0;896.0;1056.0;1144.0;1244.0;1686.0;843.0;743.0 2 81.0695:[C]([C][C])[C]([C])[C];83.0483:[C]([C])[C]([C])[C][O];83.0853:[C]([C][C])[C]([C])[C];91.0538:C1(=[C])[C][C]([C][C]1)[C];93.0698:C1(=[C])[C][C][C][C]1[C];95.0858:[C][C][C]([C])C(=[C])[C];96.0885:[C][C][C][C]([C])[C][C];105.0702:[C]1[C][C]2[C][C]([C][C]2)[C]1;107.0855:[C]1[C][C][C]([C])[C][C]1[C];109.1008:[C]1[C][C][C]([C])[C][C]1[C];119.0861:[C]1[C][C]2[C][C]([C]C2=[C])[C]1;121.1019:[C]1[C][C]2[C][C]([C]C2=[C])[C]1;131.0848:[C]1[C][C]2[C]C([C]C2=[C])([C]1)[C];133.0995:[C]1[C][C]2[C]C([C]C2=[C])([C]1)[C];145.1003:[C]1[C][C]2[C]C([C]C2=[C])([C]1)[C][C];151.1157:[C]1[C][C]2[C]C([C]C2=[C])([C]1)[C][O];199.1487:[C]1[C][C]2[C]C3([C]C2=[C])[C]1C([C])([C])[C][C][C]3;229.1603:[C]1[C][C]2[C]C3([C]C2=[C])[C]1C([C])([C][C])[C][C][C]3[O];245.1528:[C]1[C][C]2[C]C3([C]C2=[C])[C]1[C]([C])[C][C][C]3OC([C])=O;255.1561:[C]1[C][C][C]([C])[C]([C][C]OC([C])=O)C1([C])[C]O[C]=O;271.1696:[C]1[C][C]2[C]C3([C]C2=[C])[C]1C([C])([C][C][C])[C][C][C]3O[C]=O;272.1717:[C]1[C][C]2[C]C3([C]C2=[C])[C]1C([C])([C][C][C])[C][C][C]3O[C]=O;285.1854:[C]1[C][C]2[C][C]([C]C2=[C])[C]1C3([C])[C][C][C]C([C])([C]O[C]=O)[C]3;298.1878:[C]1[C][C]2[C]C3([C]C2=[C])[C]1C4([C])[C][C][C][C]([C])[C]4[C][C]3O[C]=O;318.2318:[C]1[C][C]2[C]C3([C]C2=[C])[C]1[C]([C])[C]([C][C]3OC([C])=O)C([C])([C])[C][O];335.236:[C]1[C][C][C][C]2[C]1C3([C])[C][C][C]C([C])([C]O[C]=O)[C]3[C][C]2OC([C])=O;336.2405:[C]1[C][C][C][C]2[C]1C3([C])[C][C][C]C([C])([C]O[C]=O)[C]3[C][C]2OC([C])=O;354.2507:[C]1[C][C]2[C]C3([C]C2=[C])[C]1C4([C])[C][C][C]C([C])([C]O[C][C])[C]4[C][C]3O[C][C];371.2571:[C]1[C][C]2[C]C3([C]C2=[C])[C]1C4([C])[C][C][C]C([C])([C]O[C][C])[C]4[C][C]3OC([C])=O;372.2594:[C]1[C][C]2[C]C3([C]C2=[C])[C]1C4([C])[C][C][C]C([C])([C]O[C][C])[C]4[C][C]3OC([C])=O 388.261359632 CNP0321031 C24H36O4 81.0695:[C6H11-2H]+;83.0483:[C5H9O-2H]+;83.0853:[C6H11]+;91.0538:[C7H8-H]+;93.0698:[C7H9]+;95.0858:[C7H11]+;96.0885:[C7H12]+;105.0702:[C8H10-H]+;107.0855:[C8H13-2H]+;109.1008:[C8H13]+;119.0861:[C9H12-H]+;121.1019:[C9H12]+H+;131.0848:[C10H13-2H]+;133.0995:[C10H13]+;145.1003:[C11H15-2H]+;151.1157:[C10H13O+H]+H+;199.1487:[C15H21-2H]+;229.1603:[C16H23O-2H]+;245.1528:[C16H22O2-H]+;255.1561:[C14H21O4+H]+H+;271.1696:[C18H25O2-2H]+;272.1717:[C18H25O2-H]+;285.1854:[C19H27O2-2H]+;298.1878:[C20H28O2-2H]+;318.2318:[C20H29O3]+H+;335.236:[C20H29O4+H]+H+;336.2405:[C20H29O4+2H]+H+;354.2507:[C24H36O2-2H]+;371.2571:[C24H36O3-H]+;372.2594:[C24H36O3]+ UHFFFAOYSA IEJJYGDZILCAPQ 509.9193149812549 81.0695_54.8;83.0483_50.5;83.0853_60.2;91.0538_68.7;93.0698_118.2;95.0858_128.9;96.0885_46.2;105.0702_59.1;107.0855_58.0;109.1008_47.3;119.0861_72.0;121.1019_54.8;131.0848_69.8;133.0995_66.6;145.1003_65.5;151.1157_48.3;199.1487_52.6;229.1603_47.3;245.1528_118.2;255.1561_43.0;271.1696_440.4;272.1717_98.8;285.1854_225.6;298.1878_67.7;318.2318_68.7;335.236_709.0;336.2405_139.6;354.2507_290.0;371.2571_204.1;372.2594_63.4 30 62 805 805_CNP0321031 0.8207417307493308 0.5706699852408309 InChI=1S/C24H36O4/c1-15-11-17-18(28-21(26)13-20(25)27-5)12-19-22(2,3)8-6-9-23(19,4)24(17)10-7-16(15)14-24/h16-19H,1,6-14H2,2-5H3 1392.0;796.0;1392.0;1392.0;1392.0;1408.0;1244.0;1044.0;796.0;696.0;1539.0;1256.0;1056.0;1256.0;1156.0;1256.0;1256.0;1044.0;1144.0;1244.0;1144.0;1244.0;896.0;1156.0;1144.0;1244.0;1686.0;843.0;743.0 2 81.0695:C(=[C])([C])[C]([C])[C];83.0853:[C]([C][C])[C]([C])[C];93.0698:[C]1[C][C]([C][C]1)[C]=[C];95.0858:[C][C][C]([C])C(=[C])[C];96.0885:[C][C][C]([C])C(=[C])[C];105.0702:[C]1[C][C]2[C][C]1[C][C][C]2;107.0855:[C]1[C][C][C]([C])[C][C]1[C];109.1008:[C]1[C][C][C]([C])[C][C]1[C];119.0861:[C]1[C][C]2[C][C]1[C][C]C2=[C];121.1019:[C]1[C][C]2[C][C]1[C][C]C2=[C];130.0725:[C]([C])OC([C][C]O[C])=O;131.0848:[C]1[C][C]2[C][C]1[C]([C]C2=[C])[C];133.0995:[C]1[C][C]2[C][C]1[C]([C]C2=[C])[C];145.1003:[C]1[C][C]2[C][C]1[C]([C]C2=[C])[C][C];151.1157:[C]1[C][C]2[C][C]1[C]([C]C2=[C])[C][O];199.1487:[C]1[C][C]2[C]C13[C]([C]C2=[C])[C][C][C]C3([C])[C];229.1603:[C]([C])C1([C])[C][C][C]([C]2[C]C(=[C])[C]3[C][C]C21[C]3)[O];245.1528:[C]1[C][C]2[C]C13[C]([C]C2=[C])[C]([C][C][C]3[C])OC([C])=O;255.1561:[C]1[C][C][C]([C])[C]([C][C]OC([C]C(=O)O[C])=O)[C]1[C];271.1696:[C][C][C]C1([C])[C][C][C]([C]2[C]C(=[C])[C]3[C][C]C21[C]3)O[C]=O;272.1717:[C][C][C]C1([C])[C][C][C]([C]2[C]C(=[C])[C]3[C][C]C21[C]3)O[C]=O;285.1854:[C][C][C]C1([C])[C][C][C]([C]2[C]C(=[C])[C]3[C][C]C21[C]3)OC([C])=O;298.1878:[C]1[C][C]C2([C])[C]([C][C]([C]3[C]C(=[C])[C]4[C][C]C32[C]4)O[C]=O)[C]1[C];318.2318:[C]1[C][C]C2([C])[C]([C][C]([C]C32[C][C][C][C]3)OC([C][C]=O)=O)C1([C])[C];335.236:[C]1[C][C]C2([C])[C]([C][C]([C]C32[C][C][C][C]3)OC([C]C(=O)O[C])=O)[C]1[C];336.2405:[C]1[C][C]C2([C])[C]([C][C]([C]C32[C][C][C][C]3)OC([C]C(=O)O[C])=O)[C]1[C];354.2507:[C]1[C][C]C2([C])[C]([C][C]([C]3[C]C(=[C])[C]4[C][C]C32[C]4)O[C][C][C]O[C])C1([C])[C];371.2571:[C]1[C][C]C2([C])[C]([C][C]([C]3[C]C(=[C])[C]4[C][C]C32[C]4)OC([C][C]O[C])=O)C1([C])[C];372.2594:[C]1[C][C]C2([C])[C]([C][C]([C]3[C]C(=[C])[C]4[C][C]C32[C]4)OC([C][C]O[C])=O)C1([C])[C] 388.261359632 CNP0354416 C24H36O4 81.0695:[C6H9]+;83.0853:[C6H12-H]+;93.0698:[C7H9]+;95.0858:[C7H11]+;96.0885:[C7H11]+H+;105.0702:[C8H10-H]+;107.0855:[C8H13-2H]+;109.1008:[C8H13]+;119.0861:[C9H12-H]+;121.1019:[C9H12]+H+;130.0725:[C6H8O3+H]+H+;131.0848:[C10H13-2H]+;133.0995:[C10H13]+;145.1003:[C11H15-2H]+;151.1157:[C10H13O+H]+H+;199.1487:[C15H21-2H]+;229.1603:[C16H23O-2H]+;245.1528:[C16H21O2]+;255.1561:[C14H21O4+H]+H+;271.1696:[C18H25O2-2H]+;272.1717:[C18H25O2-H]+;285.1854:[C19H27O2-2H]+;298.1878:[C20H28O2-2H]+;318.2318:[C20H28O3+H]+H+;335.236:[C20H29O4+H]+H+;336.2405:[C20H29O4+2H]+H+;354.2507:[C24H36O2-2H]+;371.2571:[C24H36O3-H]+;372.2594:[C24H36O3]+ UHFFFAOYSA SKPFMEIKMTZMSG 507.0256062724878 81.0695_54.8;83.0853_60.2;93.0698_118.2;95.0858_128.9;96.0885_46.2;105.0702_59.1;107.0855_58.0;109.1008_47.3;119.0861_72.0;121.1019_54.8;130.0725_74.1;131.0848_69.8;133.0995_66.6;145.1003_65.5;151.1157_48.3;199.1487_52.6;229.1603_47.3;245.1528_118.2;255.1561_43.0;271.1696_440.4;272.1717_98.8;285.1854_225.6;298.1878_67.7;318.2318_68.7;335.236_709.0;336.2405_139.6;354.2507_290.0;371.2571_204.1;372.2594_63.4 29 62 805 805_CNP0354416 0.7882380028874467 0.564967134812289 InChI=1S/C24H36O4/c1-17(2)8-6-9-18(3)10-7-11-19(4)12-13-24-16-23(26)28-22(24)15-20(25)14-21(24)27-5/h8,10,12,21-22H,6-7,9,11,13-16H2,1-5H3 796.0;1539.0;348.0;1160.0;796.0;696.0;1244.0;796.0;696.0;796.0;1244.0;1056.0;1244.0;1144.0;1244.0;908.0;1256.0;808.0;1044.0;448.0;1663.0;820.0;720.0 2 81.0695:[C]([C])C([C])=[C][C];83.0483:[C]([C][C]O[C])[C];83.0853:[C]([C][C])=C([C])[C];93.0698:[C][C][C]C([C])=[C][C];95.0858:[C]([C])C([C])=[C][C][C];96.0885:[C]([C])C([C])=[C][C][C];107.0855:[C]([C][C]C([C])=[C])=[C][C];109.1008:[C]([C][C]C([C])=[C])=[C][C];121.1019:[C]([C][C]C([C])=[C])=C([C])[C];130.0725:C([C][C]O[C])([C][C][O])=O;149.0234:C1([C][C][C]2[C]C(=O)O[C]2[C]1)=O;153.0543:C1([C][C][C]2[C]C(=O)O[C]2[C]1)=O;212.1529:[C]([C])C([C])=[C][C]C1([C]C(=O)O[C]1)[C]O[C];245.1528:[C]([C])C([C])=[C][C][C]C([C])=[C][C][C]1[C]C(=O)O[C]1[C];271.1696:[C]([C][C]C([C])=[C][C][C]C([C])=[C][C][C]1[C]C(=O)O[C]1)=[C][C];272.1717:[C]([C][C]C([C])=[C][C][C]C([C])=[C][C][C]1[C]C(=O)O[C]1)=[C][C];285.1854:[C]([C][C]C([C])=[C][C][C]C([C])=[C][C][C]1[C]C(=O)O[C]1[C])=[C][C];298.1878:[C]([C][C]C([C])=[C][C][C]C([C])=[C][C]C1([C]C(=O)O[C]1)[C])=C([C])[C];318.2318:[C]([C][C]C([C])=[C][C][C]C([C])=[C][C]C1([C]C(=O)O[C]1)[C]O[C])=[C][C];335.236:[C]([C])C([C])=[C][C][C]C([C])=[C][C]C12[C]C(=O)O[C]2[C]C([C][C]1O[C])=O;354.2507:[C]([C][C]C([C])=[C][C][C]C([C])=[C][C]C1([C][C]=O)[C]([C][C][C][C]1)O[C])=C([C])[C];371.2571:[C]([C][C]C([C])=[C][C][C]C([C])=[C][C]C1([C][C]=O)[C]([C]C([C][C]1)=O)O[C])=C([C])[C];372.2594:[C]([C][C]C([C])=[C][C][C]C([C])=[C][C]C1([C][C]=O)[C]([C]C([C][C]1)=O)O[C])=C([C])[C] 388.261359632 CNP0329435 C24H36O4 81.0695:[C6H10-H]+;83.0483:[C5H8O-H]+;83.0853:[C6H11]+;93.0698:[C7H11-2H]+;95.0858:[C7H12-H]+;96.0885:[C7H12]+;107.0855:[C8H12-H]+;109.1008:[C8H12]+H+;121.1019:[C9H14-H]+;130.0725:[C6H9O3]+H+;149.0234:[C8H7O3-2H]+;153.0543:[C8H7O3+H]+H+;212.1529:[C12H17O3+2H]+H+;245.1528:[C16H23O2-2H]+;271.1696:[C18H25O2-2H]+;272.1717:[C18H25O2-H]+;285.1854:[C19H27O2-2H]+;298.1878:[C20H28O2-2H]+;318.2318:[C20H29O3]+H+;335.236:[C20H29O4+H]+H+;354.2507:[C24H36O2-2H]+;371.2571:[C24H36O3-H]+;372.2594:[C24H36O3]+ UHFFFAOYSA BVBATFXPGBGFOQ 501.95877032387466 81.0695_54.8;83.0483_50.5;83.0853_60.2;93.0698_118.2;95.0858_128.9;96.0885_46.2;107.0855_58.0;109.1008_47.3;121.1019_54.8;130.0725_74.1;149.0234_104.2;153.0543_43.0;212.1529_103.1;245.1528_118.2;271.1696_440.4;272.1717_98.8;285.1854_225.6;298.1878_67.7;318.2318_68.7;335.236_709.0;354.2507_290.0;371.2571_204.1;372.2594_63.4 23 62 805 805_CNP0329435 0.7694758058010944 0.5632484749023284 InChI=1S/C24H36O4/c1-16(25)27-15-22(4)8-6-9-23(5)18-7-10-21(3)11-12-24(18,14-21)20(13-19(22)23)28-17(2)26/h11-12,18-20H,6-10,13-15H2,1-5H3 1256.0;1256.0;1056.0;1492.0;1392.0;1392.0;1392.0;1044.0;1144.0;1044.0;796.0;696.0;1256.0;1056.0;1256.0;1156.0;1256.0;1256.0;796.0;1144.0;1244.0;1144.0;1244.0;896.0;1056.0;1392.0;1392.0;1686.0;843.0;743.0 2 81.0695:[C]([C][C])[C]([C])[C];83.0483:[C]([C])[C]([C])[C][O];83.0853:[C]([C][C])[C]([C])[C];91.0538:[C]1=[C][C]([C])[C][C]1[C];93.0698:[C]1=[C]C([C])([C])[C][C]1;95.0858:[C]([C])C([C])([C]=[C])[C];96.0885:[C]([C])C([C])([C]=[C])[C];105.0702:[C]1[C][C][C]2[C]=[C][C]1[C]2;107.0855:[C]1[C][C][C]2[C]=[C][C]1[C]2;109.1008:[C]1[C][C][C]([C])[C][C]1[C];119.0861:[C]1[C][C][C]2[C]=[C]C1([C])[C]2;121.1019:[C]1[C][C][C]2[C]=[C]C1([C])[C]2;131.0848:[C]1[C][C]C2([C]=[C]C1([C])[C]2)[C];133.0995:[C]1[C][C]C2([C]=[C]C1([C])[C]2)[C];145.1003:[C]1[C][C]C2([C]=[C]C1([C])[C]2)[C][C];151.1157:[C]1[C][C]C2([C]=[C]C1([C])[C]2)[C][O];199.1487:[C]1[C][C]2C([C])([C])[C][C][C]C32[C]=[C]C1([C])[C]3;229.1603:[C]([C])C1([C])[C]2[C][C]C3([C])[C]=[C]C2([C]3)[C]([C][C]1)[O];245.1528:[C]1[C][C]2[C]([C])[C][C][C](C32[C]=[C]C1([C])[C]3)OC([C])=O;255.1561:[C]1[C][C][C]([C])[C]([C][C]OC([C])=O)C1([C])[C]O[C]=O;271.1696:[C][C][C]C1([C])[C]2[C][C]C3([C])[C]=[C]C2([C]3)[C]([C][C]1)O[C]=O;272.1717:[C][C][C]C1([C])[C]2[C][C]C3([C])[C]=[C]C2([C]3)[C]([C][C]1)O[C]=O;285.1854:[C]1[C][C]C([C])([C]2[C][C]C3([C])[C]=[C][C]2[C]3)[C]C1([C])[C]O[C]=O;298.1878:[C]1[C][C]C2([C])[C]3[C][C]C4([C])[C]=[C]C3([C]4)[C]([C][C]2[C]1[C])O[C]=O;318.2318:[C]1[C][C]2[C]([C])[C]([C][C](C32[C]=[C]C1([C])[C]3)OC([C])=O)C([C])([C])[C][O];335.236:[C]([C])C1([C])[C]([C][C])[C]([C])[C]([C][C]1C([C])([C])[C]OC([C])=O)OC([C])=O;336.2405:[C]([C])C1([C])[C]([C][C])[C]([C])[C]([C][C]1C([C])([C])[C]OC([C])=O)OC([C])=O;354.2507:[C]1[C][C]C2([C])[C]3[C][C]C4([C])[C]=[C]C3([C]4)[C]([C][C]2C1([C])[C]O[C][C])O[C][C];371.2571:[C]1[C][C]C2([C])[C]3[C][C]C4([C])[C]=[C]C3([C]4)[C]([C][C]2C1([C])[C]O[C][C])OC([C])=O;372.2594:[C]1[C][C]C2([C])[C]3[C][C]C4([C])[C]=[C]C3([C]4)[C]([C][C]2C1([C])[C]O[C][C])OC([C])=O 388.261359632 CNP0322330 C24H36O4 81.0695:[C6H11-2H]+;83.0483:[C5H9O-2H]+;83.0853:[C6H11]+;91.0538:[C7H8-H]+;93.0698:[C7H9]+;95.0858:[C7H11]+;96.0885:[C7H11]+H+;105.0702:[C8H9]+;107.0855:[C8H9+H]+H+;109.1008:[C8H13]+;119.0861:[C9H12-H]+;121.1019:[C9H12]+H+;131.0848:[C10H13-2H]+;133.0995:[C10H13]+;145.1003:[C11H15-2H]+;151.1157:[C10H13O+H]+H+;199.1487:[C15H21-2H]+;229.1603:[C16H23O-2H]+;245.1528:[C16H22O2-H]+;255.1561:[C14H21O4+H]+H+;271.1696:[C18H25O2-2H]+;272.1717:[C18H25O2-H]+;285.1854:[C19H27O2-2H]+;298.1878:[C20H28O2-2H]+;318.2318:[C20H29O3]+H+;335.236:[C20H31O4]+;336.2405:[C20H31O4]+H+;354.2507:[C24H36O2-2H]+;371.2571:[C24H36O3-H]+;372.2594:[C24H36O3]+ UHFFFAOYSA MHHMKHWAIDJFGO 500.43178519173 81.0695_54.8;83.0483_50.5;83.0853_60.2;91.0538_68.7;93.0698_118.2;95.0858_128.9;96.0885_46.2;105.0702_59.1;107.0855_58.0;109.1008_47.3;119.0861_72.0;121.1019_54.8;131.0848_69.8;133.0995_66.6;145.1003_65.5;151.1157_48.3;199.1487_52.6;229.1603_47.3;245.1528_118.2;255.1561_43.0;271.1696_440.4;272.1717_98.8;285.1854_225.6;298.1878_67.7;318.2318_68.7;335.236_709.0;336.2405_139.6;354.2507_290.0;371.2571_204.1;372.2594_63.4 30 62 805 805_CNP0322330 0.7682798404757875 0.561321736990486 InChI=1S/C24H36O4/c1-18(10-6-12-20(3)16-23(26)24(27)21(4)25)8-5-9-19(2)11-7-13-22-14-15-28-17-22/h5,8-9,12,14-15,17-18,23-24,26-27H,6-7,10-11,13,16H2,1-4H3 696.0;448.0;696.0;2034.0;796.0;696.0;696.0;1772.0;796.0;696.0;1672.0;796.0;960.0;1772.0;1160.0;1803.0;448.0;2034.0;2034.0;448.0;960.0;896.0;1572.0;720.0;820.0;360.0;460.0 2 81.0695:[C]=[C][C]=C([C])[C];83.0483:[c]1[c]c([C])[c]o1;83.0853:[C]([C][C])C([C])=[C];91.0538:[C][C][C]c([c][c])[c];93.0698:[C]=[C][C]=C([C])[C][C];95.0858:[C]=[C][C]=C([C])[C][C];96.0885:[C]([C][C]=[C][C])[C][C];105.0702:[C]([C][C][c][c])C([C])=[C];107.0855:[C](=[C][C]=[C][C])[C]([C])[C];109.1008:[C](=[C][C]=[C][C])[C]([C])[C];119.0861:[C]=[C][C]=C([C])[C][C][C][c];121.1019:[C](=[C])[C]([C])[C][C][C]=[C][C];130.0725:[C][C][C]([C](C([C])=O)[O])[O];131.0848:[C]=[C][C]=C([C])[C][C][C][c][c];133.0995:[C](=[C][C])[C]([C])[C][C][C]=[C][C];145.1003:[C]=[C][C]=C([C])[C][C][C][c][c][c];151.1157:[C]([C][C]c1[c][c]o[c]1)C([C])=[C];157.1004:[C]=[C][C]=C([C])[C][C][C]c([c][c])[c];199.1487:[C](=[C][C]=C([C])[C][C][C]c([c][c])[c])[C]([C])[C];212.1529:[C]([C][C]=C([C])[C][C]([C](C([C])=O)[O])[O])[C][C];229.1603:[C](=[C][C]=C([C])[C][C][C]c1[c][c]o[c]1)[C][C][C][C];298.1878:[C](=[C][C]=C([C])[C][C][C]c1[c][c]o[c]1)[C][C][C][C]=C([C])[C][C][O];318.2318:[C](=[C][C]=C([C])[C][C][C][c])[C][C][C][C]=C([C])[C][C]([C](C([C])=O)[O])[O];353.2469:[C](=[C][C]=C([C])[C][C][C]c1[c][c]o[c]1)[C]([C])[C][C][C]=C([C])[C][C][C]C([C])=O;354.2507:[C](=[C][C]=C([C])[C][C][C]c1[c][c]o[c]1)[C]([C])[C][C][C]=C([C])[C][C][C]C([C])=O;371.2571:[C](=[C][C]=C([C])[C][C][C]c1[c][c]o[c]1)[C]([C])[C][C][C]=C([C])[C][C][C](C([C])=O)[O];372.2594:[C](=[C][C]=C([C])[C][C][C]c1[c][c]o[c]1)[C]([C])[C][C][C]=C([C])[C][C][C](C([C])=O)[O] 388.261359632 CNP0126158 C24H36O4 81.0695:[C6H8]+H+;83.0483:[C5H5O+H]+H+;83.0853:[C6H10]+H+;91.0538:[C7H9-2H]+;93.0698:[C7H10-H]+;95.0858:[C7H10]+H+;96.0885:[C7H12]+;105.0702:[C8H11-2H]+;107.0855:[C8H12-H]+;109.1008:[C8H12]+H+;119.0861:[C9H12-H]+;121.1019:[C9H14-H]+;130.0725:[C6H9O3]+H+;131.0848:[C10H13-2H]+;133.0995:[C10H15-2H]+;145.1003:[C11H14-H]+;151.1157:[C10H13O+H]+H+;157.1004:[C12H15-2H]+;199.1487:[C15H21-2H]+;212.1529:[C12H21O3-H]+;229.1603:[C16H21O]+;298.1878:[C20H28O2-2H]+;318.2318:[C20H30O3]+;353.2469:[C24H32O2]+H+;354.2507:[C24H32O2+H]+H+;371.2571:[C24H34O3]+H+;372.2594:[C24H34O3+H]+H+ UHFFFAOYSA UATFEYZIZGAPCD 498.7199281059437 81.0695_54.8;83.0483_50.5;83.0853_60.2;91.0538_68.7;93.0698_118.2;95.0858_128.9;96.0885_46.2;105.0702_59.1;107.0855_58.0;109.1008_47.3;119.0861_72.0;121.1019_54.8;130.0725_74.1;131.0848_69.8;133.0995_66.6;145.1003_65.5;151.1157_48.3;157.1004_171.9;199.1487_52.6;212.1529_103.1;229.1603_47.3;298.1878_67.7;318.2318_68.7;353.2469_999.0;354.2507_290.0;371.2571_204.1;372.2594_63.4 27 62 805 805_CNP0126158 0.7382259525080387 0.5612342297997766 InChI=1S/C24H36O4/c1-4-22(25)27-16-7-9-17-15(14-16)6-8-19-18(17)12-13-24(3)20(19)10-11-21(24)28-23(26)5-2/h14,16-21H,4-13H2,1-3H3 1056.0;1539.0;1156.0;1256.0;1056.0;1056.0;1056.0;1256.0;1056.0;1056.0;1492.0;1392.0;1256.0;1056.0;1256.0;1056.0;1256.0;1256.0;1044.0;1244.0;920.0;808.0;908.0;808.0;1392.0;1392.0;1686.0;843.0;743.0 2 81.0695:[C]1[C][C][C]([C])[C]1;83.0483:[C]([C])[C]O[C][C];83.0853:[C]1[C][C][C]([C])[C]1;91.0538:[C]1[C][C][C]=C([C])[C]1;93.0698:[C]1[C][C][C]=C([C])[C]1;95.0858:[C]1[C][C]C([C])([C])[C]1;96.0885:[C]1[C][C]C([C])([C])[C]1;105.0702:[C][C]C1=[C][C][C][C][C]1;107.0855:[C][C]C1=[C][C][C][C][C]1;109.1008:[C]1[C][C]C([C])([C][C])[C]1;119.0861:[C]1[C]C(=[C])[C]([C][C])[C][C]1;121.1019:[C]1[C]C(=[C])[C]([C][C])[C][C]1;131.0848:[C]1[C]C2=[C][C][C][C][C]2[C][C]1;133.0995:[C]1[C]C2=[C][C][C][C][C]2[C][C]1;145.1003:[C]1[C]C2=[C][C][C][C][C]2[C]([C])[C]1;151.1157:[C]1[C][C]2[C][C][C][C]C2([C])[C]1[O];199.1487:[C]1[C]C(=[C])[C][C]2[C][C]C3([C])[C]([C][C][C]3)[C]12;229.1603:[C]1[C]C(=[C])[C]([C])[C]2[C][C]C3([C])[C]([C][C][C]3[O])[C]12;245.1528:[C]1[C]C(=[C])[C][C]2[C][C]C3([C])[C]([C][C][C]3O[C]=O)[C]12;271.1696:[C]1[C]C2=[C][C]([C][C][C]2[C]3[C][C][C]([C])[C]([C])[C]13)OC([C])=O;272.1717:[C]1[C]C2=[C][C]([C][C][C]2[C]3[C][C]C4([C])[C]([C][C][C]4[O])[C]13)[O];285.1854:[C]1[C]C2=[C][C]([C][C][C]2[C]3[C][C]C4([C])[C]([C][C][C]4)[C]13)O[C]=O;298.1878:[C]1[C]C2=[C][C]([C][C][C]2[C]3[C][C]C4([C])[C]([C][C][C]4)[C]13)OC([C])=O;318.2318:[C]1[C]C2=[C][C]([C][C][C]2[C]3[C][C]C4([C])[C]([C][C][C]4[O])[C]13)OC([C])=O;335.236:[C]([C])C(=O)O[C]1[C][C][C](C([C])=[C]1)[C][C][C][C]([C])[C]([C])OC([C][C])=O;336.2405:[C]([C])C(=O)O[C][C][C][C][C]1[C][C]C([C])([C]([C])[C]1)[C]([C])OC([C][C])=O;354.2507:[C]([C])[C]O[C]1[C][C][C]2C([C][C][C]3[C]2[C][C]C4([C])[C]3[C][C][C]4O[C][C][C])=[C]1;371.2571:[C]([C])[C]O[C]1[C][C][C]2C([C][C][C]3[C]2[C][C]C4([C])[C]3[C][C][C]4OC([C][C])=O)=[C]1;372.2594:[C]([C])[C]O[C]1[C][C][C]2C([C][C][C]3[C]2[C][C]C4([C])[C]3[C][C][C]4OC([C][C])=O)=[C]1 388.261359632 CNP0074627 C24H36O4 81.0695:[C6H9]+;83.0483:[C5H8O-H]+;83.0853:[C6H9+H]+H+;91.0538:[C7H9-2H]+;93.0698:[C7H9]+;95.0858:[C7H11]+;96.0885:[C7H11]+H+;105.0702:[C8H11-2H]+;107.0855:[C8H11]+;109.1008:[C8H13]+;119.0861:[C9H12-H]+;121.1019:[C9H12]+H+;131.0848:[C10H13-2H]+;133.0995:[C10H13]+;145.1003:[C11H15-2H]+;151.1157:[C10H15O]+;199.1487:[C15H21-2H]+;229.1603:[C16H23O-2H]+;245.1528:[C16H21O2]+;271.1696:[C18H25O2-2H]+;272.1717:[C18H26O2-2H]+;285.1854:[C19H26O2-H]+;298.1878:[C20H28O2-2H]+;318.2318:[C20H28O3+H]+H+;335.236:[C20H30O4]+H+;336.2405:[C20H31O4]+H+;354.2507:[C24H36O2-2H]+;371.2571:[C24H36O3-H]+;372.2594:[C24H36O3]+ UHFFFAOYSA JFAXVZXNIGIDDA 498.6421802173738 81.0695_54.8;83.0483_50.5;83.0853_60.2;91.0538_68.7;93.0698_118.2;95.0858_128.9;96.0885_46.2;105.0702_59.1;107.0855_58.0;109.1008_47.3;119.0861_72.0;121.1019_54.8;131.0848_69.8;133.0995_66.6;145.1003_65.5;151.1157_48.3;199.1487_52.6;229.1603_47.3;245.1528_118.2;271.1696_440.4;272.1717_98.8;285.1854_225.6;298.1878_67.7;318.2318_68.7;335.236_709.0;336.2405_139.6;354.2507_290.0;371.2571_204.1;372.2594_63.4 29 62 805 805_CNP0074627 0.7670790274305931 0.5611486512118838 InChI=1S/C24H36O4/c1-19(2)11-9-7-5-4-6-8-10-12-21(25)18-22(26)15-13-20-14-16-23(27)24(17-20)28-3/h13-17,19,27H,4-12,18H2,1-3H3 796.0;796.0;896.0;1572.0;1772.0;1672.0;1772.0;1672.0;1291.0;1772.0;1203.0;1103.0;360.0;460.0 2 83.0483:[C]([C])[C][C][C]=O;83.0853:[C]([C])[C][C][C][C];96.0885:[C]([C])[C][C][C][C][C];149.0234:[C](=[C][c][c]c([c][O])O[C])[C]=O;153.0543:[C](=[C][c][c]c([c][O])O[C])[C]=O;245.1528:[C]([C][C][C][C][C]C([C]C([C]=[C]c([c][c])[c])=O)=O)[C];271.1696:[C]([C][C][C][C][C]C([C]C([C]=[C]c([c][c])[c])=O)=O)[C][C][C];272.1717:[C]([C][C][C][C][C]C([C]C([C]=[C]c([c][c])[c])=O)=O)[C][C][C];318.2318:[C]([C][C][C][C][C][C][C]C([C]=[C]c1[c][c]c(c([c]1)O[C])[O])=O)[C][C];335.236:[C]([C][C][C][C][C]C([C]C([C]=[C][c][c][c]c([c]O[C])[O])=O)=O)[C][C][C];353.2469:[C]([C][C][C][C][C][C][C]C([C]=[C]c1[c][c][c]c([c]1)O[C])=O)[C][C][C][C]([C])[C];354.2507:[C]([C][C][C][C][C][C][C]C([C]=[C]c1[c][c][c]c([c]1)O[C])=O)[C][C][C][C]([C])[C];371.2571:[C]([C][C][C][C][C]C([C]C([C]=[C]c1[c][c][c]c([c]1)O[C])=O)=O)[C][C][C][C]([C])[C];372.2594:[C]([C][C][C][C][C]C([C]C([C]=[C]c1[c][c][c]c([c]1)O[C])=O)=O)[C][C][C][C]([C])[C] 388.261359632 CNP0090943 C24H36O4 83.0483:[C5H8O-H]+;83.0853:[C6H12-H]+;96.0885:[C7H14-2H]+;149.0234:[C8H7O3-2H]+;153.0543:[C8H7O3+H]+H+;245.1528:[C16H21O2]+;271.1696:[C18H25O2-2H]+;272.1717:[C18H25O2-H]+;318.2318:[C20H27O3+2H]+H+;335.236:[C20H28O4+2H]+H+;353.2469:[C24H34O2-H]+;354.2507:[C24H34O2]+;371.2571:[C24H34O3]+H+;372.2594:[C24H34O3+H]+H+ UHFFFAOYSA UXCSFMQAMIGSLO 498.56614584280976 83.0483_50.5;83.0853_60.2;96.0885_46.2;149.0234_104.2;153.0543_43.0;245.1528_118.2;271.1696_440.4;272.1717_98.8;318.2318_68.7;335.236_709.0;353.2469_999.0;354.2507_290.0;371.2571_204.1;372.2594_63.4 14 62 805 805_CNP0090943 0.7352099215904259 0.5611368910945815 InChI=1S/C24H36O4/c1-14(25)27-13-21(3)7-6-8-22(4)18(21)10-20(28-15(2)26)24-11-17-16(9-19(22)24)23(17,5)12-24/h16-20H,6-13H2,1-5H3 1256.0;1256.0;1056.0;1392.0;1392.0;1392.0;1044.0;1144.0;1044.0;796.0;696.0;1256.0;1056.0;1256.0;1156.0;1256.0;1256.0;796.0;1144.0;1244.0;1144.0;1244.0;896.0;1056.0;1392.0;1392.0;1686.0;843.0;743.0 2 81.0695:[C]([C][C])[C]([C])[C];83.0483:[C]([C])[C]([C])[C][O];83.0853:[C]([C][C])[C]([C])[C];93.0698:[C]12[C][C][C]C2([C])[C]1;95.0858:[C]1([C])[C]([C])C1([C])[C];96.0885:[C]1([C])[C]([C])C1([C])[C];105.0702:[C]12[C][C][C]3[C][C]1[C]2[C]3;107.0855:[C]12[C][C][C]3[C][C]1[C]2[C]3;109.1008:[C]1[C][C][C]([C])[C][C]1[C];119.0861:[C]12[C][C][C]3[C][C]1C2([C])[C]3;121.1019:[C]12[C][C][C]3[C][C]1C2([C])[C]3;131.0848:[C]12[C][C]C3([C][C]1C2([C])[C]3)[C];133.0995:[C]12[C][C]C3([C][C]1C2([C])[C]3)[C];145.1003:[C]12[C][C]C3([C][C]1C2([C])[C]3)[C][C];151.1157:[C]12[C][C]C3([C][C]1C2([C])[C]3)[C][O];199.1487:[C]12[C][C]3C([C])([C])[C][C][C]C43[C][C]1C2([C])[C]4;229.1603:[C]([C])C1([C])[C][C][C](C23[C][C]4[C]([C][C]12)C4([C])[C]3)[O];245.1528:C([C])(=O)O[C]1[C][C][C]([C])[C]2[C][C]3[C]4[C]C21[C]C34[C];255.1561:[C]1[C][C][C]([C])[C]([C][C]OC([C])=O)C1([C])[C]O[C]=O;271.1696:[C][C][C]C1([C])[C][C][C](C23[C][C]4[C]([C][C]12)C4([C])[C]3)O[C]=O;272.1717:[C][C][C]C1([C])[C][C][C](C23[C][C]4[C]([C][C]12)C4([C])[C]3)O[C]=O;285.1854:[C]1[C][C]C([C])([C]C1([C])[C]O[C]=O)[C]2[C][C]3[C]4[C][C]2[C]C34[C];298.1878:[C]1[C][C]C2([C])[C]([C][C](C34[C][C]5[C]([C][C]23)C5([C])[C]4)O[C]=O)[C]1[C];318.2318:C([C])(=O)O[C]1[C][C](C([C])([C])[C][O])[C]([C])[C]2[C][C]3[C]4[C]C21[C]C34[C];335.236:[C]([C])C1([C])[C]([C][C](C([C])([C])[C]1[C])OC([C])=O)C([C])([C])[C]OC([C])=O;336.2405:[C]([C])C1([C])[C]([C][C](C([C])([C])[C]1[C])OC([C])=O)C([C])([C])[C]OC([C])=O;354.2507:[C]1[C][C]C2([C])[C]([C][C](C34[C][C]5[C]([C][C]23)C5([C])[C]4)O[C][C])C1([C])[C]O[C][C];371.2571:[C]1[C][C]C2([C])[C]([C][C](C34[C][C]5[C]([C][C]23)C5([C])[C]4)OC([C])=O)C1([C])[C]O[C][C];372.2594:[C]1[C][C]C2([C])[C]([C][C](C34[C][C]5[C]([C][C]23)C5([C])[C]4)OC([C])=O)C1([C])[C]O[C][C] 388.261359632 CNP0242036 C24H36O4 81.0695:[C6H11-2H]+;83.0483:[C5H9O-2H]+;83.0853:[C6H11]+;93.0698:[C7H9]+;95.0858:[C7H11]+;96.0885:[C7H11]+H+;105.0702:[C8H9]+;107.0855:[C8H9+H]+H+;109.1008:[C8H13]+;119.0861:[C9H12-H]+;121.1019:[C9H12]+H+;131.0848:[C10H13-2H]+;133.0995:[C10H13]+;145.1003:[C11H15-2H]+;151.1157:[C10H13O+H]+H+;199.1487:[C15H21-2H]+;229.1603:[C16H23O-2H]+;245.1528:[C16H22O2-H]+;255.1561:[C14H21O4+H]+H+;271.1696:[C18H25O2-2H]+;272.1717:[C18H25O2-H]+;285.1854:[C19H27O2-2H]+;298.1878:[C20H28O2-2H]+;318.2318:[C20H29O3]+H+;335.236:[C20H31O4]+;336.2405:[C20H31O4]+H+;354.2507:[C24H36O2-2H]+;371.2571:[C24H36O3-H]+;372.2594:[C24H36O3]+ UHFFFAOYSA WCIQIRIYCAYORN 498.55569728101534 81.0695_54.8;83.0483_50.5;83.0853_60.2;93.0698_118.2;95.0858_128.9;96.0885_46.2;105.0702_59.1;107.0855_58.0;109.1008_47.3;119.0861_72.0;121.1019_54.8;131.0848_69.8;133.0995_66.6;145.1003_65.5;151.1157_48.3;199.1487_52.6;229.1603_47.3;245.1528_118.2;255.1561_43.0;271.1696_440.4;272.1717_98.8;285.1854_225.6;298.1878_67.7;318.2318_68.7;335.236_709.0;336.2405_139.6;354.2507_290.0;371.2571_204.1;372.2594_63.4 29 62 805 805_CNP0242036 0.901874361951151 0.5609649096219232 InChI=1S/C24H36O4/c1-5-16(3)24(26)28-21-14-15(2)13-18-10-9-17(4)20(23(18)21)12-11-19-7-6-8-22(25)27-19/h6,8-10,15-21,23H,5,7,11-14H2,1-4H3 1044.0;1056.0;1144.0;1244.0;1044.0;1044.0;1044.0;1244.0;1044.0;1144.0;1244.0;1044.0;1044.0;808.0;1244.0;708.0;1256.0;1416.0;1156.0;696.0;796.0;1663.0;820.0;720.0 2 81.0695:[C]=[C][C]([C])[C][C];83.0483:[C]([C]=[C])[C]([C])[O];83.0853:[C]=[C][C]([C])[C][C];91.0538:[C]1=[C][C]([C])[C][C][C]1;93.0698:[C]1=[C][C]([C])[C][C][C]1;95.0858:[C]=[C][C]([C])[C][C][C];96.0885:[C]=[C][C]([C])[C][C][C];105.0702:[C]1=[C][C]([C])[C]([C])[C][C]1;107.0855:[C]1=[C][C]([C])[C]([C])[C][C]1;109.1008:[C]1=[C][C]([C])[C]([C])[C][C]1;119.0861:[C]1=[C][C]([C])[C]([C])[C][C]1[C];121.1019:[C]1=[C][C]([C])[C]([C])[C][C]1[C];133.0995:[C]1=[C][C]([C])[C]([C][C])[C][C]1[C];151.1157:[C]([C]=[C][C]=O)[C][C][C][C][C][C];245.1528:[C]1[C]=[C]C(=O)O[C]1[C][C][C]2[C]([C])[C]=[C][C]([C][C])[C]2;271.1696:[C]1[C]=[C]C(=O)O[C]1[C][C][C]2[C]([C])[C]=[C][C]3[C][C][C][C][C]32;272.1717:[C]1[C]=[C]C(=O)O[C]1[C][C][C]2[C]([C])[C]=[C][C]3[C][C][C][C][C]32;285.1854:[C]([C]=[C])[C][C][C][C]1[C]([C])[C]=[C][C]2[C][C]([C])[C][C]([C]21)O[C]=O;318.2318:[C]1=[C][C]([C])[C]([C][C][C]([C])[O])[C]2[C]1[C][C]([C])[C][C]2OC([C]([C])[C])=O;335.236:[C]([C])[C]([C])C(=O)O[C]1[C][C]([C])[C][C][C]1[C][C][C][C]2[C][C]=[C]C(=O)O2;336.2405:[C]([C])[C]([C])C(=O)O[C]1[C][C]([C])[C][C][C]1[C][C][C][C]2[C][C]=[C]C(=O)O2;354.2507:[C]([C])[C]([C])C(=O)O[C]1[C][C]([C])[C][C]2[C]=[C][C]([C])[C]([C][C][C][C][C]=[C][C])[C]21;371.2571:[C]([C])[C]([C])C(=O)O[C]1[C][C]([C])[C][C]2[C]=[C][C]([C])[C]([C][C][C][C][C]=[C][C]=O)[C]21;372.2594:[C]([C])[C]([C])C(=O)O[C]1[C][C]([C])[C][C]2[C]=[C][C]([C])[C]([C][C][C][C][C]=[C][C]=O)[C]21 388.261359632 CNP0148661 C24H36O4 81.0695:[C6H9]+;83.0483:[C5H7O]+;83.0853:[C6H9+H]+H+;91.0538:[C7H9-2H]+;93.0698:[C7H9]+;95.0858:[C7H11]+;96.0885:[C7H11]+H+;105.0702:[C8H11-2H]+;107.0855:[C8H11]+;109.1008:[C8H11+H]+H+;119.0861:[C9H13-2H]+;121.1019:[C9H13]+;133.0995:[C10H15-2H]+;151.1157:[C10H14O]+H+;245.1528:[C16H21O2]+;271.1696:[C18H24O2-H]+;272.1717:[C18H24O2]+;285.1854:[C19H27O2-2H]+;318.2318:[C20H31O3-H]+;335.236:[C20H30O4]+H+;336.2405:[C20H30O4+H]+H+;354.2507:[C24H36O2-2H]+;371.2571:[C24H36O3-H]+;372.2594:[C24H36O3]+ UHFFFAOYSA VAIKQMPTJSLADN 498.4028961653137 81.0695_54.8;83.0483_50.5;83.0853_60.2;91.0538_68.7;93.0698_118.2;95.0858_128.9;96.0885_46.2;105.0702_59.1;107.0855_58.0;109.1008_47.3;119.0861_72.0;121.1019_54.8;133.0995_66.6;151.1157_48.3;245.1528_118.2;271.1696_440.4;272.1717_98.8;285.1854_225.6;318.2318_68.7;335.236_709.0;336.2405_139.6;354.2507_290.0;371.2571_204.1;372.2594_63.4 24 62 805 805_CNP0148661 0.7613337536243987 0.559855131715916 InChI=1S/C24H36O4/c1-6-24(16-28-21(26)14-20(25)27-5)13-10-18-17(15-24)8-9-19-22(2,3)11-7-12-23(18,19)4/h6,8,18-19H,1,7,9-16H2,2-5H3 1044.0;1056.0;796.0;1492.0;1256.0;1056.0;1056.0;1408.0;1244.0;1044.0;1044.0;1144.0;1244.0;1044.0;1256.0;1156.0;1056.0;1244.0;1256.0;1044.0;1244.0;1144.0;1244.0;896.0;1539.0;1144.0;1244.0;1686.0;843.0;743.0 2 81.0695:[C](=[C])[C]([C][C])[C];83.0483:[C](=[C])[C]([C])[C][O];83.0853:[C]([C][C])[C]([C])[C];91.0538:[C]1[C]=[C][C][C]([C])[C]1;93.0698:[C](=[C])C([C][C])([C])[C];95.0858:[C](=[C])C([C][C])([C])[C];96.0885:[C](=[C])C([C][C])([C])[C];105.0702:[C](=[C])[C]1[C][C][C][C][C]1;107.0855:[C]1[C][C][C]([C])[C][C]1[C];109.1008:[C]1[C][C][C]([C])[C][C]1[C];119.0861:[C](=[C])[C]1[C][C][C]C(=[C])[C]1;121.1019:[C](=[C])[C]1[C][C][C]C(=[C])[C]1;131.0848:[C](=[C])[C]1[C][C][C]C(=[C][C])[C]1;133.0995:[C](=[C])[C]1[C][C][C]C(=[C][C])[C]1;145.1003:[C](=[C])C1([C][C][C]C(=[C][C])[C]1)[C];151.1157:[C](=[C])C1([C][C][C]C(=[C])[C]1)[C][O];153.0543:[C](=[C])[C]([C])[C]OC([C][C]=O)=O;199.1487:[C](=[C])[C]1[C][C][C]2C(=[C][C][C]C2([C])[C][C])[C]1;229.1603:[C](=[C])C1([C][C][C]2C(=[C][C][C]C2([C])[C][C])[C]1)[C][O];245.1528:[C](=[C])C1([C][C][C]2C(=[C][C][C][C]2[C])[C]1)[C]OC([C])=O;271.1696:[C](=[C])C1([C][C][C]2C(=[C][C][C]C2([C])[C][C][C])[C]1)[C]O[C]=O;272.1717:[C](=[C])C1([C][C][C]2C(=[C][C][C]C2([C])[C][C][C])[C]1)[C]O[C]=O;285.1854:[C](=[C])C1([C][C][C]2C(=[C][C][C]C2([C])[C][C][C])[C]1)[C]OC([C])=O;298.1878:[C](=[C])C1([C][C][C]2C(=[C][C][C]3[C]([C])[C][C][C]C23[C])[C]1)[C]O[C]=O;318.2318:[C](=[C])C1([C][C][C]2C(=[C][C][C]C2([C])[C][C])[C]1)[C]OC([C][C]O[C])=O;335.236:[C]1[C]=C2[C][C]([C][C][C]2[C]([C])[C]1C([C])([C])[C])[C]OC([C]C(=O)O[C])=O;336.2405:[C]1[C]=C2[C][C]([C][C][C]2[C]([C])[C]1C([C])([C])[C])[C]OC([C]C(=O)O[C])=O;354.2507:[C](=[C])C1([C][C][C]2C(=[C][C][C]3C([C])([C])[C][C][C]C23[C])[C]1)[C]O[C][C][C]O[C];371.2571:[C](=[C])C1([C][C][C]2C(=[C][C][C]3C([C])([C])[C][C][C]C23[C])[C]1)[C]OC([C][C]O[C])=O;372.2594:[C](=[C])C1([C][C][C]2C(=[C][C][C]3C([C])([C])[C][C][C]C23[C])[C]1)[C]OC([C][C]O[C])=O 388.261359632 CNP0318728 C24H36O4 81.0695:[C6H9]+;83.0483:[C5H7O]+;83.0853:[C6H12-H]+;91.0538:[C7H8-H]+;93.0698:[C7H11-2H]+;95.0858:[C7H11]+;96.0885:[C7H11]+H+;105.0702:[C8H10-H]+;107.0855:[C8H13-2H]+;109.1008:[C8H13]+;119.0861:[C9H11]+;121.1019:[C9H11+H]+H+;131.0848:[C10H13-2H]+;133.0995:[C10H13]+;145.1003:[C11H15-2H]+;151.1157:[C10H13O+H]+H+;153.0543:[C8H8O3]+H+;199.1487:[C15H21-2H]+;229.1603:[C16H23O-2H]+;245.1528:[C16H21O2]+;271.1696:[C18H25O2-2H]+;272.1717:[C18H25O2-H]+;285.1854:[C19H27O2-2H]+;298.1878:[C20H28O2-2H]+;318.2318:[C20H28O3+H]+H+;335.236:[C20H29O4+H]+H+;336.2405:[C20H29O4+2H]+H+;354.2507:[C24H36O2-2H]+;371.2571:[C24H36O3-H]+;372.2594:[C24H36O3]+ UHFFFAOYSA GVXYDGQFIDSCSA 497.41688703538966 81.0695_54.8;83.0483_50.5;83.0853_60.2;91.0538_68.7;93.0698_118.2;95.0858_128.9;96.0885_46.2;105.0702_59.1;107.0855_58.0;109.1008_47.3;119.0861_72.0;121.1019_54.8;131.0848_69.8;133.0995_66.6;145.1003_65.5;151.1157_48.3;153.0543_43.0;199.1487_52.6;229.1603_47.3;245.1528_118.2;271.1696_440.4;272.1717_98.8;285.1854_225.6;298.1878_67.7;318.2318_68.7;335.236_709.0;336.2405_139.6;354.2507_290.0;371.2571_204.1;372.2594_63.4 30 62 805 805_CNP0318728 0.7535176360625799 0.5465793328725663 InChI=1S/C24H36O4/c1-16-12-23-11-8-21-22(4,20(23)7-6-19(16)13-23)9-5-10-24(21,14-27-17(2)25)15-28-18(3)26/h19-21H,1,5-15H2,2-4H3 1392.0;1392.0;1492.0;1392.0;1392.0;1392.0;1408.0;1308.0;1392.0;796.0;696.0;1056.0;796.0;1244.0;1056.0;696.0;1244.0;1144.0;1244.0;896.0;1056.0;1144.0;1244.0;1686.0;843.0;743.0 2 81.0695:C(=[C])([C])[C]([C])[C];83.0853:[C]([C])[C]([C])[C][C];91.0538:C1(=[C])[C][C]([C][C]1)[C];93.0698:C1(=[C])[C][C][C][C]1[C];95.0858:[C][C][C]([C])C(=[C])[C];96.0885:[C]([C][C])[C]([C])[C][C];105.0702:[C]1[C][C]2[C][C]([C][C]2)[C]1;107.0855:[C]1[C][C]2[C][C]([C][C]2)[C]1;109.1008:[C]([C][C]([C])C(=[C])[C])[C];119.0861:[C]1[C][C]2[C][C]([C]C2=[C])[C]1;121.1019:[C]1[C][C]2[C][C]([C]C2=[C])[C]1;130.0725:C([C])(=O)O[C][C]([C])[C][O];133.0995:[C]1[C][C]2[C]C([C])([C]C2=[C])[C]1;199.1487:[C]1[C][C]2[C]C3([C][C][C][C]([C][C])[C]13)[C]C2=[C];212.1529:[C]1[C][C]C([C][O])([C]OC([C])=O)[C]([C])[C]1[C];255.1561:[C]1[C][C]C([C]OC([C])=O)([C]OC([C])=O)[C]([C])[C]1[C];271.1696:[C]1[C][C]2[C]C3([C][C][C]([C]([C])[C]13)[C][C]OC([C])=O)[C]C2=[C];272.1717:[C]1[C][C]2[C]C3([C][C][C]([C]([C])[C]13)[C][C]OC([C])=O)[C]C2=[C];285.1854:[C]1[C][C]2[C]C3([C][C][C](C([C])([C])[C]13)[C][C]OC([C])=O)[C]C2=[C];298.1878:[C]1[C][C]2[C]C3([C][C][C]4C([C])([C][C][C][C]4[C]O[C]=O)[C]13)[C]C2=[C];318.2318:[C]1[C][C]2[C]C3([C][C][C](C([C])([C])[C]13)[C]([C][O])[C]OC([C])=O)[C]C2=[C];335.236:[C]1[C][C][C][C]2[C][C][C]3C([C])([C][C][C]C3([C]O[C]=O)[C]OC([C])=O)[C]12;336.2405:[C]1[C][C][C][C]2[C][C][C]3C([C])([C][C][C]C3([C]O[C]=O)[C]OC([C])=O)[C]12;354.2507:[C]1[C][C]2[C]C3([C][C][C]4C([C])([C][C][C]C4([C]O[C][C])[C]O[C][C])[C]13)[C]C2=[C];371.2571:[C]1[C][C]2[C]C3([C][C][C]4C([C])([C][C][C]C4([C]O[C][C])[C]OC([C])=O)[C]13)[C]C2=[C];372.2594:[C]1[C][C]2[C]C3([C][C][C]4C([C])([C][C][C]C4([C]O[C][C])[C]OC([C])=O)[C]13)[C]C2=[C] 388.261359632 CNP0295996 C24H36O4 81.0695:[C6H9]+;83.0853:[C6H10]+H+;91.0538:[C7H8-H]+;93.0698:[C7H9]+;95.0858:[C7H11]+;96.0885:[C7H12]+;105.0702:[C8H10-H]+;107.0855:[C8H10]+H+;109.1008:[C8H12]+H+;119.0861:[C9H12-H]+;121.1019:[C9H12]+H+;130.0725:[C6H9O3]+H+;133.0995:[C10H14-H]+;199.1487:[C15H21-2H]+;212.1529:[C12H19O3]+H+;255.1561:[C14H22O4]+H+;271.1696:[C18H25O2-2H]+;272.1717:[C18H25O2-H]+;285.1854:[C19H27O2-2H]+;298.1878:[C20H28O2-2H]+;318.2318:[C20H29O3]+H+;335.236:[C20H29O4+H]+H+;336.2405:[C20H29O4+2H]+H+;354.2507:[C24H36O2-2H]+;371.2571:[C24H36O3-H]+;372.2594:[C24H36O3]+ UHFFFAOYSA LJCYZJMRTBBISC 485.62168116967314 81.0695_54.8;83.0853_60.2;91.0538_68.7;93.0698_118.2;95.0858_128.9;96.0885_46.2;105.0702_59.1;107.0855_58.0;109.1008_47.3;119.0861_72.0;121.1019_54.8;130.0725_74.1;133.0995_66.6;199.1487_52.6;212.1529_103.1;255.1561_43.0;271.1696_440.4;272.1717_98.8;285.1854_225.6;298.1878_67.7;318.2318_68.7;335.236_709.0;336.2405_139.6;354.2507_290.0;371.2571_204.1;372.2594_63.4 26 62 805 805_CNP0295996 0.7892074755905589 0.5451989642669572 InChI=1S/C24H36O4/c1-17(25)27-15-24(16-28-18(2)26)9-5-8-22(4)19-6-10-21(3)12-13-23(19,14-21)11-7-20(22)24/h12-13,19-20H,5-11,14-16H2,1-4H3 1392.0;1392.0;1492.0;1392.0;1392.0;1392.0;1044.0;1144.0;1392.0;796.0;696.0;1056.0;1244.0;796.0;1592.0;1244.0;1056.0;696.0;1244.0;1144.0;1244.0;896.0;1056.0;1392.0;1392.0;1686.0;843.0;743.0 2 81.0695:[C]=[C]C([C])([C])[C];83.0853:[C][C][C][C]([C])[C];91.0538:[C]1=[C][C]([C])[C][C]1[C];93.0698:[C]1=[C]C([C])([C])[C][C]1;95.0858:[C]([C])C([C])([C]=[C])[C];96.0885:[C]([C])C([C])([C]=[C])[C];105.0702:[C]1[C][C][C]2[C]=[C][C]1[C]2;107.0855:[C]1[C][C][C]2[C]=[C][C]1[C]2;109.1008:[C]([C][C])C([C])([C]=[C])[C];119.0861:[C]1[C][C][C]2[C]=[C]C1([C])[C]2;121.1019:[C]1[C][C][C]2[C]=[C]C1([C])[C]2;130.0725:C([C])(=O)O[C][C]([C])[C][O];131.0848:[C]1[C][C]C2([C][C])[C]=[C][C]1[C]2;133.0995:[C]1[C][C]C2([C])[C]=[C]C1([C])[C]2;145.1003:[C]1[C][C]([C][C])[C]2[C]=[C]C1([C])[C]2;199.1487:[C]([C])C1([C])[C]2[C][C][C]3[C]=[C]C2([C][C][C]1)[C]3;212.1529:[C]1[C][C]C([C][O])([C]OC([C])=O)[C]([C])[C]1[C];255.1561:[C]1[C][C]C([C]OC([C])=O)([C]OC([C])=O)[C]([C])[C]1[C];271.1696:[C]1[C][C]2[C]([C])[C]([C][C]C32[C]=[C]C1([C])[C]3)[C][C]OC([C])=O;272.1717:[C]1[C][C]2[C]([C])[C]([C][C]C32[C]=[C]C1([C])[C]3)[C][C]OC([C])=O;285.1854:[C]1[C][C]2C([C])([C])[C]([C][C]C32[C]=[C]C1([C])[C]3)[C][C]OC([C])=O;298.1878:[C]1[C][C][C]([C]O[C]=O)[C]2[C][C]C34[C]=[C]C([C])([C][C][C]3C12[C])[C]4;318.2318:[C]1[C][C]2C([C])([C])[C]([C][C]C32[C]=[C]C1([C])[C]3)[C]([C][O])[C]OC([C])=O;335.236:[C]([C])C([C]OC([C])=O)([C]OC([C])=O)[C][C][C][C]1[C]=[C]C([C])([C][C])[C]1;336.2405:[C]([C])C([C]OC([C])=O)([C]OC([C])=O)[C]1[C][C][C]([C])[C]([C][C])C1([C])[C];354.2507:[C]1[C][C]C([C]O[C][C])([C]O[C][C])[C]2[C][C]C34[C]=[C]C([C])([C][C][C]3C12[C])[C]4;371.2571:[C]1[C][C]C([C]O[C][C])([C]OC([C])=O)[C]2[C][C]C34[C]=[C]C([C])([C][C][C]3C12[C])[C]4;372.2594:[C]1[C][C]C([C]O[C][C])([C]OC([C])=O)[C]2[C][C]C34[C]=[C]C([C])([C][C][C]3C12[C])[C]4 388.261359632 CNP0158796 C24H36O4 81.0695:[C6H9]+;83.0853:[C6H10]+H+;91.0538:[C7H8-H]+;93.0698:[C7H9]+;95.0858:[C7H11]+;96.0885:[C7H11]+H+;105.0702:[C8H9]+;107.0855:[C8H9+H]+H+;109.1008:[C8H12]+H+;119.0861:[C9H12-H]+;121.1019:[C9H12]+H+;130.0725:[C6H9O3]+H+;131.0848:[C10H13-2H]+;133.0995:[C10H14-H]+;145.1003:[C11H15-2H]+;199.1487:[C15H21-2H]+;212.1529:[C12H19O3]+H+;255.1561:[C14H22O4]+H+;271.1696:[C18H25O2-2H]+;272.1717:[C18H25O2-H]+;285.1854:[C19H27O2-2H]+;298.1878:[C20H28O2-2H]+;318.2318:[C20H29O3]+H+;335.236:[C20H30O4]+H+;336.2405:[C20H31O4]+H+;354.2507:[C24H36O2-2H]+;371.2571:[C24H36O3-H]+;372.2594:[C24H36O3]+ UHFFFAOYSA ZVSBSKKKHHVDDC 484.3952591617887 81.0695_54.8;83.0853_60.2;91.0538_68.7;93.0698_118.2;95.0858_128.9;96.0885_46.2;105.0702_59.1;107.0855_58.0;109.1008_47.3;119.0861_72.0;121.1019_54.8;130.0725_74.1;131.0848_69.8;133.0995_66.6;145.1003_65.5;199.1487_52.6;212.1529_103.1;255.1561_43.0;271.1696_440.4;272.1717_98.8;285.1854_225.6;298.1878_67.7;318.2318_68.7;335.236_709.0;336.2405_139.6;354.2507_290.0;371.2571_204.1;372.2594_63.4 28 62 805 805_CNP0158796 0.7622389927821688 0.5397833484425402 InChI=1S/C24H36O4/c1-17-8-11-22-23(4,5)13-7-14-24(22,6)21(17)10-9-20(16-28-19(3)26)12-15-27-18(2)25/h8,12,15-16,21-22H,7,9-11,13-14H2,1-6H3 1044.0;796.0;1244.0;1044.0;1044.0;1244.0;1044.0;1044.0;1244.0;1044.0;1056.0;1244.0;1256.0;1156.0;1256.0;808.0;1056.0;696.0;796.0;1686.0;843.0;743.0 2 81.0695:[C][C]=C([C])[C][C];83.0853:[C]([C][C])[C]([C])[C];93.0698:[C]([C])[C]C([C])=[C][C];95.0858:[C]([C])[C]C([C])=[C][C];96.0885:[C]([C])[C]C([C])=[C][C];105.0702:[C]1[C]=C([C])[C][C]([C])[C]1;107.0855:[C]1[C]=C([C])[C][C]([C])[C]1;109.1008:[C]([C]=[C][C])[C][C]([C])[C];119.0861:[C]1[C]=C([C])[C]([C])[C]([C])[C]1;121.1019:[C]1[C]=C([C])[C]([C])[C]([C])[C]1;133.0995:[C]1[C]=C([C])[C]([C])C([C])([C])[C]1;153.0543:[C][C]C([C]=[C][O])=[C]OC([C])=O;245.1528:[C]([C]C([C]=[C])=[C]OC([C])=O)[C]1C([C])=[C][C][C][C]1[C];271.1696:[C]([C]C([C]=[C])=[C]OC([C])=O)[C]1C([C])=[C][C][C]C1([C])[C][C];272.1717:[C]([C]C([C]=[C])=[C]OC([C])=O)[C]1C([C])=[C][C][C]C1([C])[C][C];285.1854:[C]([C]C([C]=[C])=[C]OC([C])=O)[C]1C([C])=[C][C][C]C1([C])[C][C][C];318.2318:[C]([C]C([C]=[C][O])=[C]OC([C])=O)[C]1C([C])=[C][C][C](C([C])([C])[C])[C]1[C];335.236:[C]([C]C([C]=[C]OC([C])=O)=[C]OC([C])=O)[C]C1([C])[C][C][C]C([C])([C])[C]1;336.2405:[C]([C]C([C]=[C]OC([C])=O)=[C]OC([C])=O)[C]C1([C])[C][C][C]C([C])([C])[C]1;354.2507:[C]([C]C([C]=[C]O[C][C])=[C]O[C][C])[C]1C([C])=[C][C][C]2C([C])([C])[C][C][C]C12[C];371.2571:[C]([C]C([C]=[C]O[C][C])=[C]OC([C])=O)[C]1C([C])=[C][C][C]2C([C])([C])[C][C][C]C12[C];372.2594:[C]([C]C([C]=[C]O[C][C])=[C]OC([C])=O)[C]1C([C])=[C][C][C]2C([C])([C])[C][C][C]C12[C] 388.261359632 CNP0200491 C24H36O4 81.0695:[C6H9]+;83.0853:[C6H12-H]+;93.0698:[C7H11-2H]+;95.0858:[C7H11]+;96.0885:[C7H11]+H+;105.0702:[C8H11-2H]+;107.0855:[C8H11]+;109.1008:[C8H13]+;119.0861:[C9H13-2H]+;121.1019:[C9H13]+;133.0995:[C10H15-2H]+;153.0543:[C8H10O3-H]+;245.1528:[C16H21O2]+;271.1696:[C18H25O2-2H]+;272.1717:[C18H25O2-H]+;285.1854:[C19H27O2-2H]+;318.2318:[C20H29O3]+H+;335.236:[C20H30O4]+H+;336.2405:[C20H30O4+H]+H+;354.2507:[C24H36O2-2H]+;371.2571:[C24H36O3-H]+;372.2594:[C24H36O3]+ UHFFFAOYSA BWZDTWFYMRBECR 479.5836237722821 81.0695_54.8;83.0853_60.2;93.0698_118.2;95.0858_128.9;96.0885_46.2;105.0702_59.1;107.0855_58.0;109.1008_47.3;119.0861_72.0;121.1019_54.8;133.0995_66.6;153.0543_43.0;245.1528_118.2;271.1696_440.4;272.1717_98.8;285.1854_225.6;318.2318_68.7;335.236_709.0;336.2405_139.6;354.2507_290.0;371.2571_204.1;372.2594_63.4 22 62 805 805_CNP0200491 0.7316941439288064 0.5383541892176317 InChI=1S/C24H36O4/c1-18(12-13-23-19(2)10-8-15-24(23,5)6)9-7-11-22(17-28-21(4)26)14-16-27-20(3)25/h9-10,14,16-17,23H,7-8,11-13,15H2,1-6H3 796.0;696.0;1244.0;796.0;696.0;796.0;696.0;1244.0;796.0;1244.0;1244.0;1256.0;1156.0;1256.0;808.0;1056.0;696.0;796.0;1686.0;843.0;743.0 2 81.0695:[C]([C])=C([C])[C][C];83.0853:[C]([C])=C([C])[C][C];93.0698:[C]([C])=C([C])[C][C][C];95.0858:[C]([C][C])=C([C])[C][C];96.0885:[C]([C][C])=C([C])[C][C];107.0855:[C]=1[C][C]C([C])([C])[C][C]1;109.1008:[C]=1[C][C]C([C])([C])[C][C]1;119.0861:[C]([C]C([C])=[C])[C]C([C])=[C];121.1019:[C]=1[C][C]C([C])([C])[C]([C])[C]1;133.0995:[C]([C])=C([C])[C][C][C]C([C])=[C];153.0543:[C]([C])C([C]=[C][O])=[C]OC([C])=O;245.1528:[C]([C][C][C]=[C]OC([C])=O)=C([C])[C][C][C]C([C])=[C][C];271.1696:[C]([C][C]C([C]=[C])=[C]OC([C])=O)=C([C])[C][C][C]C([C])=[C][C];272.1717:[C]([C][C]C([C]=[C])=[C]OC([C])=O)=C([C])[C][C][C]C([C])=[C][C];285.1854:[C]([C][C]C([C]=[C])=[C]OC([C])=O)=C([C])[C][C][C]C([C])=[C][C][C];318.2318:[C]([C][C]C([C]=[C][O])=[C]OC([C])=O)=C([C])[C][C][C](C([C])=[C])[C]([C])[C];335.236:[C]([C][C]C([C]=[C]OC([C])=O)=[C]OC([C])=O)=C([C])[C][C][C]C([C])([C])[C];336.2405:[C]([C][C]C([C]=[C]OC([C])=O)=[C]OC([C])=O)=C([C])[C][C][C]C([C])([C])[C];354.2507:[C]([C][C]C([C]=[C]O[C][C])=[C]O[C][C])=C([C])[C][C][C]1C([C])=[C][C][C]C1([C])[C];371.2571:[C]([C][C]C([C]=[C]O[C][C])=[C]OC([C])=O)=C([C])[C][C][C]1C([C])=[C][C][C]C1([C])[C];372.2594:[C]([C][C]C([C]=[C]O[C][C])=[C]OC([C])=O)=C([C])[C][C][C]1C([C])=[C][C][C]C1([C])[C] 388.261359632 CNP0326013 C24H36O4 81.0695:[C6H10-H]+;83.0853:[C6H10]+H+;93.0698:[C7H11-2H]+;95.0858:[C7H12-H]+;96.0885:[C7H12]+;107.0855:[C8H12-H]+;109.1008:[C8H12]+H+;119.0861:[C9H13-2H]+;121.1019:[C9H14-H]+;133.0995:[C10H15-2H]+;153.0543:[C8H10O3-H]+;245.1528:[C16H23O2-2H]+;271.1696:[C18H25O2-2H]+;272.1717:[C18H25O2-H]+;285.1854:[C19H27O2-2H]+;318.2318:[C20H29O3]+H+;335.236:[C20H30O4]+H+;336.2405:[C20H30O4+H]+H+;354.2507:[C24H36O2-2H]+;371.2571:[C24H36O3-H]+;372.2594:[C24H36O3]+ UHFFFAOYSA VKMAFEOAGIZJDG 478.3138525538723 81.0695_54.8;83.0853_60.2;93.0698_118.2;95.0858_128.9;96.0885_46.2;107.0855_58.0;109.1008_47.3;119.0861_72.0;121.1019_54.8;133.0995_66.6;153.0543_43.0;245.1528_118.2;271.1696_440.4;272.1717_98.8;285.1854_225.6;318.2318_68.7;335.236_709.0;336.2405_139.6;354.2507_290.0;371.2571_204.1;372.2594_63.4 21 62 805 805_CNP0326013 0.7271303852152885 0.5120867247261851 InChI=1S/C24H36O4/c1-21-10-6-18-23(3)9-5-8-22(2,16-28-20(26)14-19(25)27-4)17(23)7-11-24(18,15-21)13-12-21/h12-13,17-18H,5-11,14-16H2,1-4H3 1256.0;1256.0;1056.0;1492.0;1392.0;1392.0;1392.0;1044.0;1144.0;1044.0;796.0;696.0;1244.0;796.0;1592.0;1256.0;1156.0;1244.0;696.0;1244.0;1144.0;1244.0;896.0;1392.0;1392.0;1686.0;843.0;743.0 2 81.0695:[C]([C][C])[C]([C])[C];83.0483:[C]([C])[C]([C])[C][O];83.0853:[C]([C][C])[C]([C])[C];91.0538:[C]1=[C][C]([C])[C][C]1[C];93.0698:[C]1=[C]C([C])([C])[C][C]1;95.0858:[C]([C])C([C])([C]=[C])[C];96.0885:[C]([C])C([C])([C]=[C])[C];105.0702:[C]1[C][C][C]2[C]=[C][C]1[C]2;107.0855:[C]1[C][C][C]2[C]=[C][C]1[C]2;109.1008:[C]1[C][C][C]([C])[C][C]1[C];119.0861:[C]1[C][C][C]2[C]=[C]C1([C])[C]2;121.1019:[C]1[C][C][C]2[C]=[C]C1([C])[C]2;131.0848:[C]1[C][C]C2([C][C])[C]=[C][C]1[C]2;133.0995:[C]1[C][C]C2([C])[C]=[C]C1([C])[C]2;145.1003:[C]1[C][C]([C][C])[C]2[C]=[C]C1([C])[C]2;151.1157:[C]1[C][C][C]([C])[C]([C])C1([C])[C][O];153.0543:[C]([C])[C]([C])[C]OC([C][C]=O)=O;199.1487:[C]([C])C1([C])[C][C][C]C23[C]=[C][C]([C][C][C]12)[C]3;255.1561:[C]1[C][C][C]([C])[C]([C])C1([C])[C]OC([C]C(=O)O[C])=O;271.1696:[C]1[C][C]2[C]([C])[C]([C][C]C32[C]=[C]C1([C])[C]3)[C]([C])[C]O[C]=O;272.1717:[C]1[C][C]2[C]([C])[C]([C][C]C32[C]=[C]C1([C])[C]3)[C]([C])[C]O[C]=O;285.1854:[C]1[C][C]2[C]([C])[C]([C][C]C32[C]=[C]C1([C])[C]3)[C]([C])[C]OC([C])=O;298.1878:[C]1[C][C]C2([C])[C]([C][C]C34[C]=[C][C]([C][C][C]23)[C]4)C1([C])[C]O[C]=O;335.236:[C]([C])C1([C])[C]([C][C][C]([C])[C]1[C][C])C([C])([C])[C]OC([C]C(=O)O[C])=O;336.2405:[C]([C])C1([C])[C]([C][C][C]([C])[C]1[C][C])C([C])([C])[C]OC([C]C(=O)O[C])=O;354.2507:[C]1[C][C]C2([C])[C]([C][C]C34[C]=[C]C([C])([C][C][C]23)[C]4)C1([C])[C]O[C][C][C]O[C];371.2571:[C]1[C][C]C2([C])[C]([C][C]C34[C]=[C]C([C])([C][C][C]23)[C]4)C1([C])[C]OC([C][C]O[C])=O;372.2594:[C]1[C][C]C2([C])[C]([C][C]C34[C]=[C]C([C])([C][C][C]23)[C]4)C1([C])[C]OC([C][C]O[C])=O 388.261359632 CNP0159665 C24H36O4 81.0695:[C6H11-2H]+;83.0483:[C5H9O-2H]+;83.0853:[C6H11]+;91.0538:[C7H8-H]+;93.0698:[C7H9]+;95.0858:[C7H11]+;96.0885:[C7H11]+H+;105.0702:[C8H9]+;107.0855:[C8H9+H]+H+;109.1008:[C8H13]+;119.0861:[C9H12-H]+;121.1019:[C9H12]+H+;131.0848:[C10H13-2H]+;133.0995:[C10H14-H]+;145.1003:[C11H15-2H]+;151.1157:[C10H17O-2H]+;153.0543:[C8H10O3-H]+;199.1487:[C15H21-2H]+;255.1561:[C14H22O4]+H+;271.1696:[C18H25O2-2H]+;272.1717:[C18H25O2-H]+;285.1854:[C19H27O2-2H]+;298.1878:[C20H28O2-2H]+;335.236:[C20H31O4]+;336.2405:[C20H31O4]+H+;354.2507:[C24H36O2-2H]+;371.2571:[C24H36O3-H]+;372.2594:[C24H36O3]+ UHFFFAOYSA DQCRZJQGGSLGJE 454.9758858595205 81.0695_54.8;83.0483_50.5;83.0853_60.2;91.0538_68.7;93.0698_118.2;95.0858_128.9;96.0885_46.2;105.0702_59.1;107.0855_58.0;109.1008_47.3;119.0861_72.0;121.1019_54.8;131.0848_69.8;133.0995_66.6;145.1003_65.5;151.1157_48.3;153.0543_43.0;199.1487_52.6;255.1561_43.0;271.1696_440.4;272.1717_98.8;285.1854_225.6;298.1878_67.7;335.236_709.0;336.2405_139.6;354.2507_290.0;371.2571_204.1;372.2594_63.4 28 62 805 805_CNP0159665 0.7493353784152359 0.5060024754638625 InChI=1S/C24H36O4/c1-17(2)8-6-9-18(3)10-7-11-19(4)12-13-24-16-20(25)14-22(24)28-23(26)15-21(24)27-5/h8,10,12,21-22H,6-7,9,11,13-16H2,1-5H3 796.0;1156.0;348.0;1160.0;796.0;696.0;1244.0;796.0;696.0;1256.0;796.0;1256.0;1244.0;1256.0;908.0;1156.0;1256.0;808.0;1044.0;448.0;1663.0;820.0;720.0 2 81.0695:[C]([C])C([C])=[C][C];83.0483:C1([C][C][C][C]1)=O;83.0853:[C]([C][C])=C([C])[C];93.0698:[C][C][C]C([C])=[C][C];95.0858:[C]([C])C([C])=[C][C][C];96.0885:[C]([C])C([C])=[C][C][C];107.0855:[C]([C][C]C([C])=[C])=[C][C];109.1008:[C]([C][C]C([C])=[C])=[C][C];121.1019:[C]([C][C]C([C])=[C])=C([C])[C];130.0725:[C]1([C]C(=O)O[C][C]1)O[C];149.0234:C1([C][C]2[C]([C]1)[C][C]C(=O)O2)=O;151.1157:[C]([C]=C([C])[C])[C]1[C]C([C][C]1)=O;153.0543:C1([C][C]2[C]([C]1)[C][C]C(=O)O2)=O;212.1529:[C]([C])C([C])=[C][C][C]1[C]([C]C(=O)O[C]1)O[C];229.1603:[C]([C])C([C])=[C][C][C]C([C])=[C][C][C]1[C]C([C][C]1)=O;245.1528:[C]([C])C([C])=[C][C][C]C([C])=[C][C][C]1[C]C([C][C]1[O])=O;285.1854:[C]([C][C]C([C])=[C][C][C]C([C])=[C][C][C]1[C]C([C][C]1[O])=O)=[C][C];298.1878:[C]([C][C]C([C])=[C][C][C]C([C])=[C][C][C]1[C][C]C(=O)O[C]1)=C([C])[C];318.2318:[C]([C][C]C([C])=[C][C][C]C([C])=[C][C][C]1[C]([C]C(=O)O[C]1)O[C])=[C][C];335.236:[C]([C])C([C])=[C][C][C]C([C])=[C][C]C12[C]C([C][C]1OC([C][C]2O[C])=O)=O;354.2507:[C]([C][C]C([C])=[C][C][C]C([C])=[C][C]C1([C][C][C][C]1)[C]([C][C]=O)O[C])=C([C])[C];371.2571:[C]([C][C]C([C])=[C][C][C]C([C])=[C][C]C1([C]C([C][C]1)=O)[C]([C][C]=O)O[C])=C([C])[C];372.2594:[C]([C][C]C([C])=[C][C][C]C([C])=[C][C]C1([C]C([C][C]1)=O)[C]([C][C]=O)O[C])=C([C])[C] 388.261359632 CNP0285785 C24H36O4 81.0695:[C6H10-H]+;83.0483:[C5H5O+H]+H+;83.0853:[C6H11]+;93.0698:[C7H11-2H]+;95.0858:[C7H12-H]+;96.0885:[C7H12]+;107.0855:[C8H12-H]+;109.1008:[C8H12]+H+;121.1019:[C9H14-H]+;130.0725:[C6H7O3+2H]+H+;149.0234:[C8H7O3-2H]+;151.1157:[C10H13O+H]+H+;153.0543:[C8H7O3+H]+H+;212.1529:[C12H17O3+2H]+H+;229.1603:[C16H23O-2H]+;245.1528:[C16H23O2-2H]+;285.1854:[C19H27O2-2H]+;298.1878:[C20H28O2-2H]+;318.2318:[C20H29O3]+H+;335.236:[C20H29O4+H]+H+;354.2507:[C24H36O2-2H]+;371.2571:[C24H36O3-H]+;372.2594:[C24H36O3]+ UHFFFAOYSA OZCWUZPIDKADGT 449.57018685532256 81.0695_54.8;83.0483_50.5;83.0853_60.2;93.0698_118.2;95.0858_128.9;96.0885_46.2;107.0855_58.0;109.1008_47.3;121.1019_54.8;130.0725_74.1;149.0234_104.2;151.1157_48.3;153.0543_43.0;212.1529_103.1;229.1603_47.3;245.1528_118.2;285.1854_225.6;298.1878_67.7;318.2318_68.7;335.236_709.0;354.2507_290.0;371.2571_204.1;372.2594_63.4 23 62 805 805_CNP0285785 0.74170297090734 0.5056705143068057 InChI=1S/C24H36O4/c1-5-7-19(25)27-13-15-8-9-18(24(4)11-6-10-23(2,3)14-24)16-12-17-21(20(15)16)28-22(17)26/h15,17,20-21H,5-14H2,1-4H3 1244.0;1291.0;796.0;1856.0;1244.0;1144.0;1868.0;1856.0;796.0;1516.0;796.0;1408.0;796.0;696.0;808.0;1320.0;360.0;1592.0;1663.0;820.0;720.0 2 81.0695:[C]([C][C])[C]([C])[C];83.0483:[C]([C])[C][C]O[C];83.0853:[C]([C])C([C])([C])[C];93.0698:[C][C][C][C]([C])[C][C];95.0858:C([C])([C])([C])[C][C][C];96.0885:C([C])([C])([C])[C][C][C];107.0855:[C][C][C]C([C])([C])[C][C];109.1008:[C]1[C][C][C]([C])[C][C]1[C];121.1019:[C]1[C][C]C([C])([C][C]1[C])[C];153.0543:[C]([C][O])[C]1[C][C][C]2[C]1OC2=O;212.1529:[C]([C])[C]C(=O)O[C][C]([C])[C]1[C][C][C][C]1[O];229.1603:[C]1[C][C]C([C])([C]C1([C])[C])[C]=C2[C][C]([C][C]2)[C]=O;245.1528:[C]1[C][C]C([C])([C]C1([C])[C])[C]=C2[C][C]3[C]([C]2)OC3=O;271.1696:[C]1[C][C][C]2C([C][C]3[C]2OC3=O)=C1C4([C])[C][C][C][C]([C])[C]4;272.1717:[C]1[C][C][C]2C([C][C]3[C]2OC3=O)=C1C4([C])[C][C][C][C]([C])[C]4;285.1854:[C]1[C][C]([C])[C]2C([C][C]3[C]2OC3=O)=C1C4([C])[C][C][C][C]([C])[C]4;318.2318:[C]1[C][C]([C][O])[C]2C([C][C]3[C]2OC3=O)=C1C4([C])[C][C][C]C([C])([C])[C]4;335.236:[C]([C])[C]C(=O)O[C][C][C]1C([C][C]2[C]1OC2=O)=C([C])C([C])([C][C][C])[C];354.2507:[C]([C])[C][C]O[C][C]1[C][C]C(=C2[C][C]([C][C]12)[C]=O)C3([C])[C][C][C]C([C])([C])[C]3;371.2571:[C]([C])[C]C(=O)O[C][C]1[C][C]C(=C2[C][C]([C][C]12)[C]=O)C3([C])[C][C][C]C([C])([C])[C]3;372.2594:[C]([C])[C]C(=O)O[C][C]1[C][C]C(=C2[C][C]([C][C]12)[C]=O)C3([C])[C][C][C]C([C])([C])[C]3 388.261359632 CNP0144861 C24H36O4 81.0695:[C6H11-2H]+;83.0483:[C5H9O-2H]+;83.0853:[C6H12-H]+;93.0698:[C7H11-2H]+;95.0858:[C7H13-2H]+;96.0885:[C7H13-H]+;107.0855:[C8H13-2H]+;109.1008:[C8H14-H]+;121.1019:[C9H14-H]+;153.0543:[C8H8O3]+H+;212.1529:[C12H17O3+2H]+H+;229.1603:[C16H22O-H]+;245.1528:[C16H22O2-H]+;271.1696:[C18H24O2-H]+;272.1717:[C18H24O2]+;285.1854:[C19H26O2-H]+;318.2318:[C20H29O3]+H+;335.236:[C20H28O4+2H]+H+;354.2507:[C24H36O2-2H]+;371.2571:[C24H36O3-H]+;372.2594:[C24H36O3]+ UHFFFAOYSA YPAWZAVNLSHCSY 449.2752479041446 81.0695_54.8;83.0483_50.5;83.0853_60.2;93.0698_118.2;95.0858_128.9;96.0885_46.2;107.0855_58.0;109.1008_47.3;121.1019_54.8;153.0543_43.0;212.1529_103.1;229.1603_47.3;245.1528_118.2;271.1696_440.4;272.1717_98.8;285.1854_225.6;318.2318_68.7;335.236_709.0;354.2507_290.0;371.2571_204.1;372.2594_63.4 21 62 805 805_CNP0144861 0.7423453211981889 0.4911995812716664 InChI=1S/C24H36O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-22-17-23(27-20(3)25)19(2)24(18-22)28-21(4)26/h8-9,17-18H,5-7,10-16H2,1-4H3 796.0;1967.0;348.0;1672.0;796.0;448.0;1672.0;796.0;808.0;1672.0;808.0;708.0;808.0;908.0;1584.0;808.0;1772.0;1686.0;843.0;743.0 2 81.0695:[C]([C])[C][C]=[C][C];83.0483:[c]([C])[c]O[C][C];83.0853:[C]([C])[C][C][C]=[C];93.0698:[C]([C])[C][C]c([c])[c];95.0858:[C]([C])[C][C]=[C][C][C];96.0885:[C]([C])[C][C][C]=[C][C];107.0855:[C]([C])[C][C][C]c([c])[c];109.1008:[C]([C])[C][C]=[C][C][C][C];121.1019:[C]([C])[C][C][C][C]c([c])[c];153.0543:c([C])(c([c])[O])c([c])OC([C])=O;245.1528:[C]([C])[C][C][C][C][C]c1[c][c]c([C])c([c]1)OC([C])=O;271.1696:[C](=[C])[C][C][C][C][C][C][C]c1[c][c]c([C])c([c]1)OC([C])=O;272.1717:[C](=[C])[C][C][C][C][C][C][C]c1[c][c]c([C])c([c]1)OC([C])=O;285.1854:[C]([C])=[C][C][C][C][C][C][C][C]c1[c][c]c([C])c([c]1)OC([C])=O;298.1878:[C]([C])[C]=[C][C][C][C][C][C][C][C]c1[c][c]c([C])c([c]1)OC([C])=O;318.2318:[C]([C])[C]=[C][C][C][C][C][C][C][C]c1[c]c(c([C])c([c]1)OC([C])=O)[O];335.236:[C]([C])[C]=[C][C][C][C][C][C][C][C]c([c][c]OC([C])=O)[c][c]OC([C])=O;354.2507:[C]([C])[C][C][C]=[C][C][C][C][C][C][C][C]c1[c]c(c([C])c([c]1)O[C][C])O[C][C];371.2571:[C]([C])[C][C][C]=[C][C][C][C][C][C][C][C]c1[c]c(c([C])c([c]1)OC([C])=O)O[C][C];372.2594:[C]([C])[C][C][C]=[C][C][C][C][C][C][C][C]c1[c]c(c([C])c([c]1)OC([C])=O)O[C][C] 388.261359632 CNP0333331 C24H36O4 81.0695:[C6H10-H]+;83.0483:[C5H6O]+H+;83.0853:[C6H11]+;93.0698:[C7H10-H]+;95.0858:[C7H12-H]+;96.0885:[C7H13-H]+;107.0855:[C8H12-H]+;109.1008:[C8H14-H]+;121.1019:[C9H14-H]+;153.0543:[C8H8O3]+H+;245.1528:[C16H22O2-H]+;271.1696:[C18H24O2-H]+;272.1717:[C18H24O2]+;285.1854:[C19H26O2-H]+;298.1878:[C20H28O2-2H]+;318.2318:[C20H28O3+H]+H+;335.236:[C20H28O4+2H]+H+;354.2507:[C24H36O2-2H]+;371.2571:[C24H36O3-H]+;372.2594:[C24H36O3]+ UHFFFAOYSA CLDIOMUILNXCHH 436.4181960436483 81.0695_54.8;83.0483_50.5;83.0853_60.2;93.0698_118.2;95.0858_128.9;96.0885_46.2;107.0855_58.0;109.1008_47.3;121.1019_54.8;153.0543_43.0;245.1528_118.2;271.1696_440.4;272.1717_98.8;285.1854_225.6;298.1878_67.7;318.2318_68.7;335.236_709.0;354.2507_290.0;371.2571_204.1;372.2594_63.4 20 62 805 805_CNP0333331 0.6983221989538813 0.4704831307350854 InChI=1S/C24H36O4/c1-19(2)10-7-11-20(3)12-8-13-21(4)14-9-15-24(18-28-23(6)26)16-17-27-22(5)25/h10,12,14,16-18H,7-9,11,13,15H2,1-6H3 796.0;348.0;1160.0;796.0;696.0;796.0;696.0;796.0;808.0;908.0;1172.0;808.0;1091.0;448.0;1686.0;843.0;743.0 2 81.0695:[C]([C])C([C])=[C][C];83.0853:[C]([C][C])=C([C])[C];93.0698:[C][C][C]C([C])=[C][C];95.0858:[C]([C])C([C])=[C][C][C];96.0885:[C]([C])C([C])=[C][C][C];107.0855:[C]([C][C]C([C])=[C])=[C][C];109.1008:[C]([C][C]C([C])=[C])=[C][C];121.1019:[C]([C][C]C([C])=[C])=C([C])[C];153.0543:[C]([C])C([C]=[C][O])=[C]OC([C])=O;245.1528:[C]([C][C]C([C])=[C][C][C]C([C]=[C])=[C]OC([C])=O)=[C][C];272.1717:[C]([C])C([C])=[C][C][C]C([C])=[C][C][C]C([C]=[C])=[C]OC([C])=O;285.1854:[C][C][C]C([C])=[C][C][C]C([C])=[C][C][C]C([C]=[C])=[C]OC([C])=O;318.2318:[C]([C])C([C])=[C][C][C]C([C])=[C][C][C]C([C]=[C]O[C][C])=[C]OC([C])=O;335.236:[C]([C])C([C])=[C][C][C]C([C])=[C][C][C]C([C]=[C]OC([C])=O)=[C]OC([C])=O;354.2507:[C]([C][C]C([C])=[C][C][C]C([C])=[C][C][C]C([C]=[C]O[C][C])=[C]O[C][C])=C([C])[C];371.2571:[C]([C][C]C([C])=[C][C][C]C([C])=[C][C][C]C([C]=[C]O[C][C])=[C]OC([C])=O)=C([C])[C];372.2594:[C]([C][C]C([C])=[C][C][C]C([C])=[C][C][C]C([C]=[C]O[C][C])=[C]OC([C])=O)=C([C])[C] 388.261359632 CNP0232355 C24H36O4 81.0695:[C6H10-H]+;83.0853:[C6H11]+;93.0698:[C7H11-2H]+;95.0858:[C7H12-H]+;96.0885:[C7H12]+;107.0855:[C8H12-H]+;109.1008:[C8H12]+H+;121.1019:[C9H14-H]+;153.0543:[C8H10O3-H]+;245.1528:[C16H22O2-H]+;272.1717:[C18H26O2-2H]+;285.1854:[C19H27O2-2H]+;318.2318:[C20H29O3]+H+;335.236:[C20H29O4+H]+H+;354.2507:[C24H36O2-2H]+;371.2571:[C24H36O3-H]+;372.2594:[C24H36O3]+ UHFFFAOYSA JPYKBSDTHJGBJW 418.01216249574543 81.0695_54.8;83.0853_60.2;93.0698_118.2;95.0858_128.9;96.0885_46.2;107.0855_58.0;109.1008_47.3;121.1019_54.8;153.0543_43.0;245.1528_118.2;272.1717_98.8;285.1854_225.6;318.2318_68.7;335.236_709.0;354.2507_290.0;371.2571_204.1;372.2594_63.4 17 62 805 805_CNP0232355 0.6910789078253075 0.45707640151922 InChI=1S/C24H38O4/c1-5-9-11-17(7-3)15-19-13-14-20(23(25)26)22(24(27)28)21(19)16-18(8-4)12-10-6-2/h13-14,17-18H,5-12,15-16H2,1-4H3,(H,25,26)(H,27,28)/p-2 1572.0;796.0;1672.0;1572.0;896.0;1672.0;1572.0;1672.0;696.0;896.0;908.0;1672.0;1772.0;920.0;460.0;360.0 2 81.0695:[C]([C])[C][C][c][c];83.0853:[C]([C])[C][C][C][C];93.0698:[C]([C])[C][C][c][c][c];95.0858:[C]([C])[C]([C])[C][c][c];96.0885:[C]([C])[C]([C][C][C])[C];107.0855:[C]([C])[C]([C])[C][c][c][c];109.1008:[C]([C])[C]([C][C])[C][c][c];121.1019:[C]([C])[C]([C][C])[C][c][c][c];245.1528:[C]([C])[C][C][C]([C][C])[C]c1c([c][c][c]c1C(=O)[O-])[C];285.1854:[C]([C])[C][C][C]([C][C])[C]c1c([c][c][c]c1C(=O)[O-])[C][C][C][C];318.2318:[C]([C])[C][C][C]([C][C])[C]c1c([c][c]c(c1C(=O)[O-])[C]=O)[C][C][C][C];335.236:[C]([C])[C][C][C]([C][C])[C]c([c][C][C]([C][C])[C][C])c([c]C(=O)[O-])C(=O)[O-];336.2405:[C]([C])[C][C][C]([C][C])[C]c([c][C][C]([C][C])[C][C])c([c]C(=O)[O-])C(=O)[O-];354.2507:[C]([C])[C][C][C]([C][C])[C]c1[c][c]c(c(c1[C][C]([C][C])[C][C][C][C])[C]=O)[C]=O;371.2571:[C]([C])[C][C][C]([C][C])[C]c1[c][c]c(c(c1[C][C]([C][C])[C][C][C][C])C(=O)[O-])[C]=O;372.2594:[C]([C])[C][C][C]([C][C])[C]c1[c][c]c(c(c1[C][C]([C][C])[C][C][C][C])C(=O)[O-])[C]=O 388.26245679182 CNP0090066 C24H36O4-2 81.0695:[C6H9]+;83.0853:[C6H12-H]+;93.0698:[C7H10-H]+;95.0858:[C7H11]+;96.0885:[C7H14-2H]+;107.0855:[C8H12-H]+;109.1008:[C8H13]+;121.1019:[C9H14-H]+;245.1528:[C16H21O2]+;285.1854:[C19H27O2-2H]+;318.2318:[C20H27O3+2H]+H+;335.236:[C20H29O4+H]+H+;336.2405:[C20H29O4+2H]+H+;354.2507:[C24H36O2-2H]+;371.2571:[C24H36O3-H]+;372.2594:[C24H36O3]+ UHFFFAOYSA XZYRJVLKSRQAGD 406.1006283611149 81.0695_54.8;83.0853_60.2;93.0698_118.2;95.0858_128.9;96.0885_46.2;107.0855_58.0;109.1008_47.3;121.1019_54.8;245.1528_118.2;285.1854_225.6;318.2318_68.7;335.236_709.0;336.2405_139.6;354.2507_290.0;371.2571_204.1;372.2594_63.4 16 62 805 805_CNP0090066 0.6789918337989221 0.4456693579855438 InChI=1S/C24H36O4/c1-23(19-24(2)21(27-28-23)18-22(25)26-24)17-13-8-6-4-3-5-7-10-14-20-15-11-9-12-16-20/h9,11-12,15-16,21H,3-8,10,13-14,17-19H2,1-2H3 1256.0;1042.0;796.0;348.0;448.0;1256.0;854.0;896.0;348.0;448.0;1256.0;348.0;448.0;594.0;348.0;348.0;1054.0;1930.0;1324.0;1224.0;1426.0;606.0;506.0 2 81.0695:[C]([C])[C][C][C][C];83.0483:[C]([C])[C][C]([C])[O];83.0853:[C]([C])[C][C][C][C];91.0538:[c]1[c][c][c]c([C])[c]1;93.0698:[c]1[c][c][c]c([C])[c]1;95.0858:[C]([C])[C][C][C][C][C];96.0885:[C]([C][C])[C][C][C][C];105.0702:[c]1[c][c][c]c([C][C])[c]1;107.0855:[c]1[c][c][c]c([C][C])[c]1;109.1008:[C]([C])[C][C][C][C]([C])[C];119.0861:[C]([C])[C]c1[c][c][c][c][c]1;121.1019:[C]([C])[C]c1[c][c][c][c][c]1;130.0725:[C]1([C]C(=O)OC1([C])[C])[O];133.0995:[C]([C])[C][C]c1[c][c][c][c][c]1;153.0543:[C]1[C]C(=O)OC1([C])[C][C]([C])[O];212.1529:[C]([C])[C][C]C([C])([C]C1([C])[C][C]C(=O)O1)[O];255.1561:[C]([C])[C][C][C][C]C1([C])[C]C2([C])[C]([C]C(=O)O2)OO1;318.2318:[C]([C][C][C][C][C][c][c])[C][C][C][C]C([C])([C]C1([C])[C][C]C(=O)O1)[O];335.236:[C]([C][C][C][C][C][c][c])[C][C][C][C]C1([C])[C]C2([C])[C]([C]C(=O)O2)OO1;336.2405:[C]([C][C][C][C][C][c][c])[C][C][C][C]C1([C])[C]C2([C])[C]([C]C(=O)O2)OO1;354.2507:[C]([C][C][C][C][C]c1[c][c][c][c][c]1)[C][C][C][C]C([C])([C][C]([C])[C][C][C]=O)[O];371.2571:[C]([C][C][C][C][C]c1[c][c][c][c][c]1)[C][C][C][C]C([C])([C]C2([C])[C][C]C(=O)O2)[O];372.2594:[C]([C][C][C][C][C]c1[c][c][c][c][c]1)[C][C][C][C]C([C])([C]C2([C])[C][C]C(=O)O2)[O] 388.261359632 CNP0407146 C24H36O4 81.0695:[C6H11-2H]+;83.0483:[C5H9O-2H]+;83.0853:[C6H12-H]+;91.0538:[C7H7]+;93.0698:[C7H7+H]+H+;95.0858:[C7H13-2H]+;96.0885:[C7H14-2H]+;105.0702:[C8H9]+;107.0855:[C8H9+H]+H+;109.1008:[C8H15-2H]+;119.0861:[C9H11]+;121.1019:[C9H11+H]+H+;130.0725:[C6H8O3+H]+H+;133.0995:[C10H13]+;153.0543:[C8H11O3-2H]+;212.1529:[C12H19O3]+H+;255.1561:[C14H23O4]+;318.2318:[C20H32O3-2H]+;335.236:[C20H32O4-H]+;336.2405:[C20H32O4]+;354.2507:[C24H36O2-2H]+;371.2571:[C24H36O3-H]+;372.2594:[C24H36O3]+ UHFFFAOYSA LBCVLXZWFGNXOB 395.9657635302651 81.0695_54.8;83.0483_50.5;83.0853_60.2;91.0538_68.7;93.0698_118.2;95.0858_128.9;96.0885_46.2;105.0702_59.1;107.0855_58.0;109.1008_47.3;119.0861_72.0;121.1019_54.8;130.0725_74.1;133.0995_66.6;153.0543_43.0;212.1529_103.1;255.1561_43.0;318.2318_68.7;335.236_709.0;336.2405_139.6;354.2507_290.0;371.2571_204.1;372.2594_63.4 23 62 805 805_CNP0407146 0.6896041767128092 0.4178459150895941 InChI=1S/C24H36O4/c1-9-17(6)19(25)24-20(26)23(21(27)28-24,13-12-16(4)5)14-18(22(24,7)8)11-10-15(2)3/h10,12,17-18H,9,11,13-14H2,1-8H3 796.0;696.0;1592.0;796.0;696.0;1244.0;1044.0;1244.0;1256.0;1404.0;1068.0;448.0;1663.0;820.0;720.0 2 81.0695:[C]([C]=C([C])[C])[C];83.0853:[C]([C]=C([C])[C])[C];93.0698:[C]([C]=C([C])[C])[C][C];95.0858:[C]([C]=C([C])[C])[C][C];96.0885:[C]([C]=C([C])[C])[C][C];107.0855:[C]([C]=[C][C])[C][C]([C])[C];109.1008:[C]([C]=[C][C])[C][C]([C])[C];121.1019:[C]([C]=[C][C])[C]([C])[C]([C])[C];153.0543:[C]([C]=C([C])[C])[C]([C]=O)C(=O)[O];285.1854:[C]([C]=C([C])[C])[C]1[C][C]([C][C]=C([C])[C])C([C]([C]=O)C1([C])[C])=O;318.2318:[C]([C])[C]([C])C([C]1C(C([C][C]=C([C])[C])([C][C]([C])C1([C])[C])[C]=O)=O)=O;335.236:[C]([C])[C]([C])C(C12C(C([C][C]=C([C])[C])([C][C]([C])C1([C])[C])C(=O)O2)=O)=O;354.2507:[C]([C])[C]([C])[C][C]1C(C([C][C]=C([C])[C])([C][C]([C][C]=C([C])[C])C1([C])[C])[C]=O)=O;371.2571:[C]([C])[C]([C])C([C]1C(C([C][C]=C([C])[C])([C][C]([C][C]=C([C])[C])C1([C])[C])[C]=O)=O)=O;372.2594:[C]([C])[C]([C])C([C]1C(C([C][C]=C([C])[C])([C][C]([C][C]=C([C])[C])C1([C])[C])[C]=O)=O)=O 388.261359632 CNP0306710 C24H36O4 81.0695:[C6H10-H]+;83.0853:[C6H10]+H+;93.0698:[C7H11-2H]+;95.0858:[C7H12-H]+;96.0885:[C7H12]+;107.0855:[C8H13-2H]+;109.1008:[C8H13]+;121.1019:[C9H15-2H]+;153.0543:[C8H9O3]+;285.1854:[C19H27O2-2H]+;318.2318:[C20H29O3]+H+;335.236:[C20H29O4+H]+H+;354.2507:[C24H36O2-2H]+;371.2571:[C24H36O3-H]+;372.2594:[C24H36O3]+ UHFFFAOYSA DGBLLZGEXKZWNO 371.2453500377746 81.0695_54.8;83.0853_60.2;93.0698_118.2;95.0858_128.9;96.0885_46.2;107.0855_58.0;109.1008_47.3;121.1019_54.8;153.0543_43.0;285.1854_225.6;318.2318_68.7;335.236_709.0;354.2507_290.0;371.2571_204.1;372.2594_63.4 15 62 805 805_CNP0306710 0.7142490131081434 0.3451072168893411 InChI=1S/C24H36O4/c1-19-17-21(23(25)27-19)15-13-11-9-7-5-3-4-6-8-10-12-14-16-22-18-20(2)28-24(22)26/h3-4,17-20H,5-16H2,1-2H3 796.0;1056.0;696.0;1244.0;796.0;696.0;1244.0;796.0;1256.0;1244.0;1068.0;1420.0;1520.0;2032.0;1640.0;820.0;720.0 2 81.0695:[C](=[C])[C][C][C][C];83.0483:[C]([C])([C]=[C][C])[O];83.0853:[C](=[C])[C][C][C][C];93.0698:[C]([C])[C][C][C][C]=[C];95.0858:[C](=[C])[C][C][C][C][C];96.0885:[C](=[C])[C][C][C][C][C];107.0855:[C]([C])[C][C][C][C][C]=[C];109.1008:[C](=[C])[C][C][C][C][C][C];121.1019:[C]([C])[C][C][C][C]=[C][C][C];133.0995:[C](=[C])[C][C][C][C][C][C][C]=[C];151.1157:[C]([C])[C][C][C]C(=[C][C][C])[C]=O;318.2318:[C](=[C][C][C][C][C][C][C]C1=[C][C]OC1=O)[C][C][C][C][C][C][C][C]=O;335.236:[C](=[C][C][C][C][C][C][C]C1=[C][C]OC1=O)[C][C][C][C][C][C][C]C(=O)[O];336.2405:[C](=[C][C][C][C][C][C][C][C]C(=O)O[C][C])[C][C][C][C][C][C][C]C(=O)[O];354.2507:[C](=[C][C][C][C][C][C][C]C(=[C][C][C])[C]=O)[C][C][C][C][C][C]C(=[C][C][C])[C]=O;371.2571:[C](=[C][C][C][C][C][C][C]C(=[C][C][C])[C]=O)[C][C][C][C][C][C]C1=[C][C]([C])OC1=O;372.2594:[C](=[C][C][C][C][C][C][C]C(=[C][C][C])[C]=O)[C][C][C][C][C][C]C1=[C][C]([C])OC1=O 388.261359632 CNP0196971 C24H36O4 81.0695:[C6H10-H]+;83.0483:[C5H7O]+;83.0853:[C6H10]+H+;93.0698:[C7H11-2H]+;95.0858:[C7H12-H]+;96.0885:[C7H12]+;107.0855:[C8H13-2H]+;109.1008:[C8H14-H]+;121.1019:[C9H15-2H]+;133.0995:[C10H15-2H]+;151.1157:[C10H15O]+;318.2318:[C20H28O3+H]+H+;335.236:[C20H28O4+2H]+H+;336.2405:[C20H30O4+H]+H+;354.2507:[C24H36O2-2H]+;371.2571:[C24H36O3-H]+;372.2594:[C24H36O3]+ UHFFFAOYSA GYFZMLJVIIRXPP 306.6188872689455 81.0695_54.8;83.0483_50.5;83.0853_60.2;93.0698_118.2;95.0858_128.9;96.0885_46.2;107.0855_58.0;109.1008_47.3;121.1019_54.8;133.0995_66.6;151.1157_48.3;318.2318_68.7;335.236_709.0;336.2405_139.6;354.2507_290.0;371.2571_204.1;372.2594_63.4 17 62 805 805_CNP0196971 0.6878602320358354 1.0 InChI=1S/C24H41NO4/c1-5-6-9-19(3)22-12-7-10-20(28-4)15-13-18(2)14-16-23(26)25-17-8-11-21(25)24(27)29-22/h14,16,18-22H,5-13,15,17H2,1-4H3 796.0;1496.0;796.0;696.0;696.0;1608.0;796.0;1256.0;1156.0;1056.0;1056.0;1056.0;653.0;808.0;665.0;1608.0;1256.0;1156.0;1056.0;753.0;1056.0;1056.0;653.0;1213.0;1256.0;1013.0;1156.0;1113.0;1056.0;796.0;1101.0;1101.0;1201.0;1651.0;1256.0;1113.0;1156.0;1056.0;1013.0;1101.0;1001.0;1549.0;1101.0;1201.0;1244.0;1639.0;1539.0;1113.0;1439.0;696.0;696.0;1101.0;1001.0;1101.0;1201.0;1044.0;1244.0;1213.0;1639.0;1539.0;1013.0;1113.0;696.0;1101.0;1001.0;1001.0;1101.0;1244.0;1201.0;1044.0;1244.0;1651.0;1551.0;1451.0;708.0;708.0;696.0;808.0;1001.0;1001.0;1101.0;1244.0;1201.0;1044.0;1244.0;1256.0;1056.0;808.0;1056.0;708.0;708.0;1256.0;808.0;1001.0;1001.0;1101.0;1244.0;1201.0;1044.0;1244.0;1056.0;708.0;808.0;753.0;653.0;653.0;1001.0;753.0;1044.0;1201.0;1256.0;1056.0;1144.0;696.0;696.0;653.0;653.0;1001.0;753.0;1101.0;696.0;1201.0;696.0;1256.0;1156.0;1068.0;1144.0;696.0;696.0;696.0;653.0;653.0;796.0;753.0;1101.0;696.0;1201.0;1639.0;1144.0;696.0;653.0;653.0;796.0;753.0;1201.0;1125.0;1113.0;796.0;696.0;696.0;796.0;1156.0;1013.0;696.0;1113.0;796.0;796.0;1113.0;1013.0;1113.0;796.0;1013.0;1013.0;1201.0;796.0;1256.0;753.0;665.0;1201.0;1244.0;1113.0;1013.0;1496.0;696.0;796.0;653.0;653.0;1506.0;796.0;1663.0;1563.0;820.0;720.0;720.0 2 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407.3035587920001 CNP0072654 C24H41NO4 67.054:[C5H8-H]+;79.0542:[C6H8-H]+;81.0701:[C6H10-H]+;82.0722:[C6H10]+;83.085:[C6H10]+H+;84.0803:[C5H7N+2H]+H+;85.0644:[C5H10O-H]+;92.0573:[C7H10-2H]+;93.07:[C7H10-H]+;94.073:[C7H10]+;95.0855:[C7H10]+H+;96.0883:[C7H12]+;97.0647:[C6H8O]+H+;97.1007:[C7H14-H]+;98.06:[C5H7NO]+H+;100.0758:[C5H7NO+2H]+H+;106.0736:[C8H12-2H]+;107.0854:[C8H12-H]+;108.0891:[C8H12]+;109.0649:[C7H10O-H]+;109.1011:[C8H12]+H+;110.1042:[C8H14]+;111.0807:[C7H10O]+H+;119.0608:[C8H9O-2H]+;120.0882:[C9H14-2H]+;121.0649:[C8H9O]+;121.101:[C9H14-H]+;123.0806:[C8H9O+H]+H+;123.1171:[C9H14]+H+;125.0964:[C8H14O-H]+;126.0906:[C7H10NO+H]+H+;128.0617:[C6H8NO2+H]+H+;129.0692:[C6H8NO2+2H]+H+;133.0641:[C8H9NO-2H]+;134.1051:[C10H16-2H]+;135.0819:[C9H12O-H]+;135.1163:[C10H16-H]+;136.1205:[C10H16]+;137.0959:[C9H12O]+H+;140.1069:[C8H12NO+H]+H+;141.0707:[C7H10NO2]+H+;141.1103:[C8H12NO+2H]+H+;142.0771:[C7H10NO2+H]+H+;143.0851:[C7H10NO2+2H]+H+;146.1051:[C7H11O3+2H]+H+;147.1164:[C10H15N-2H]+;148.1201:[C10H15N-H]+;149.096:[C10H14O-H]+;149.1321:[C10H15N]+;151.1112:[C9H13NO]+;152.1073:[C9H13NO]+H+;154.1222:[C9H14NO+H]+H+;155.0848:[C8H12NO2]+H+;156.0932:[C8H12NO2+H]+H+;157.1011:[C8H12NO2+2H]+H+;158.1048:[C8H13O3]+H+;160.1199:[C8H13O3+2H]+H+;161.0946:[C11H15O-2H]+;161.132:[C11H17N-2H]+;162.1358:[C11H17N-H]+;163.1108:[C11H15O]+;165.1279:[C11H15O+H]+H+;166.1231:[C10H15NO]+H+;167.0874:[C9H14NO2-H]+;168.0939:[C9H14NO2]+;169.101:[C9H14NO2]+H+;170.1073:[C9H14NO2+H]+H+;171.0809:[C8H10NO3+2H]+H+;171.1169:[C9H14NO2+2H]+H+;172.1199:[C9H15O3]+H+;174.1345:[C9H15O3+2H]+H+;175.1113:[C11H15NO-2H]+;176.1154:[C11H15NO-H]+;177.127:[C11H15NO]+;179.0856:[C10H13NO2]+;180.0933:[C10H13NO2]+H+;180.1378:[C11H17NO]+H+;181.1006:[C10H13NO2+H]+H+;182.1083:[C10H16NO2]+;183.1166:[C10H16NO2]+H+;184.1211:[C10H16NO2+H]+H+;185.0974:[C9H12NO3+2H]+H+;185.1324:[C10H16NO2+2H]+H+;186.1366:[C10H17O3]+H+;188.15:[C10H17O3+2H]+H+;189.1266:[C12H17NO-2H]+;191.1429:[C12H17NO]+;192.0977:[C11H15NO2-H]+;192.1389:[C12H17NO]+H+;193.1015:[C11H15NO2]+;194.1076:[C11H15NO2]+H+;194.1541:[C12H17NO+2H]+H+;195.1163:[C11H15NO2+H]+H+;196.1248:[C11H18NO2]+;197.1322:[C11H18NO2]+H+;198.1376:[C11H18NO2+H]+H+;199.1126:[C10H14NO3+2H]+H+;199.1476:[C11H18NO2+2H]+H+;200.1514:[C11H19O3]+H+;202.1669:[C11H19O3+2H]+H+;206.1552:[C13H19NO]+H+;208.125:[C12H17NO2]+H+;209.1326:[C12H17NO2+H]+H+;210.1361:[C12H21NO2-H]+;211.1479:[C12H21NO2]+;212.1523:[C12H21NO2]+H+;213.1275:[C11H18NO3]+H+;213.1638:[C12H21NO2+H]+H+;214.1669:[C12H21O3]+H+;215.1433:[C11H18NO3+2H]+H+;217.158:[C14H21NO-2H]+;220.1691:[C14H21NO]+H+;221.1333:[C13H20NO2-H]+;223.1477:[C13H21NO2]+;224.1539:[C13H21NO2]+H+;225.1636:[C13H23NO2]+;226.1671:[C13H23NO2]+H+;227.1431:[C12H20NO3]+H+;227.1803:[C13H23NO2+H]+H+;228.1465:[C12H20NO3+H]+H+;228.1821:[C13H24O3]+;229.1583:[C12H20NO3+2H]+H+;229.1873:[C13H24O3]+H+;231.1737:[C15H23NO-2H]+;232.1702:[C15H23NO-H]+;233.1324:[C14H19NO2]+;235.1467:[C14H22NO2-H]+;237.1642:[C14H23NO2]+;238.1677:[C14H23NO2]+H+;239.1452:[C13H21NO3]+;239.1786:[C14H25NO2]+;240.1824:[C14H25NO2]+H+;241.1591:[C13H21NO3+H]+H+;241.1956:[C14H25NO2+H]+H+;242.1615:[C13H22NO3+H]+H+;242.1996:[C14H26O3]+;243.1726:[C13H22NO3+2H]+H+;247.1876:[C16H27NO-2H]+;249.1652:[C15H24NO2-H]+;251.1797:[C15H25NO2]+;253.1962:[C15H27NO2]+;254.2008:[C15H27NO2]+H+;255.1738:[C14H23NO3+H]+H+;255.2084:[C15H27NO2+H]+H+;257.1902:[C14H24NO3+2H]+H+;260.2008:[C18H29O-H]+;263.1805:[C16H26NO2-H]+;264.1852:[C16H27NO2-H]+;265.1935:[C16H27NO2]+;267.1744:[C15H25NO3]+;267.2101:[C16H27NO2+H]+H+;277.1959:[C17H28NO2-H]+;279.2099:[C17H29NO2]+;281.191:[C16H27NO3]+;281.2274:[C17H29NO2+H]+H+;283.2039:[C16H27NO3+H]+H+;283.2399:[C17H32O3-H]+;291.2105:[C18H30NO2-H]+;293.2269:[C18H30NO2]+H+;294.2267:[C18H31O3-H]+;295.206:[C17H27NO3+H]+H+;295.2408:[C18H31O3]+;296.2457:[C18H31O3]+H+;298.2163:[C17H27O4+2H]+H+;309.2248:[C18H29NO3+H]+H+;309.2578:[C19H32NO2+2H]+H+;310.226:[C18H33NO3-H]+;310.2638:[C19H34O3]+;312.2324:[C18H29O4+2H]+H+;313.2347:[C17H28NO4+2H]+H+;319.2422:[C20H34NO2-H]+;320.2462:[C20H34NO2]+;321.2494:[C20H34O3-H]+;336.2683:[C20H33NO3]+H+;337.2527:[C20H33NO3+H]+H+;338.2559:[C20H34O4]+;339.2587:[C20H34O4]+H+;354.2796:[C21H35O4+2H]+H+;355.2825:[C20H35NO4+H]+H+;373.2939:[C24H41NO2-2H]+;374.2965:[C24H41NO2-H]+;390.3008:[C24H41NO3-H]+;391.3031:[C24H41NO3]+;392.3047:[C24H41NO3]+H+ UHFFFAOYSA BWNYFNVEJYUZSV 739.317785181158 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184 231 934 934_CNP0072654 1.0 0.9217903375698416 InChI=1S/C24H41NO4/c1-10-11-21(26-6)15-22(27-7)16-23(28-8)17-24(29-9)19(3)14-18(2)12-13-20(4)25-5/h10,12,14,20-24H,1,11,13,15-17H2,2-4,6-9H3 708.0;796.0;696.0;612.0;653.0;348.0;796.0;796.0;696.0;696.0;796.0;796.0;896.0;1338.0;960.0;348.0;908.0;448.0;708.0;1702.0;712.0;753.0;796.0;653.0;696.0;796.0;696.0;896.0;796.0;448.0;348.0;348.0;796.0;696.0;896.0;696.0;708.0;796.0;753.0;653.0;896.0;696.0;896.0;708.0;796.0;696.0;896.0;908.0;708.0;696.0;896.0;448.0;348.0;448.0;896.0;448.0;348.0;348.0;896.0;448.0;896.0;808.0;796.0;808.0;708.0;808.0;896.0;808.0;696.0;896.0;696.0;796.0;896.0;1238.0;696.0;1438.0;908.0;796.0;808.0;708.0;708.0;808.0;908.0;448.0;348.0;1238.0;696.0;696.0;448.0;348.0;448.0;348.0;348.0;696.0;796.0;708.0;908.0;796.0;653.0;708.0;908.0;853.0;796.0;753.0;653.0;448.0;348.0;348.0;448.0;908.0;696.0;696.0;808.0;708.0;808.0;908.0;448.0;348.0;348.0;448.0;753.0 2 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407.303558792 CNP0338405 C24H41NO4 67.054:[C5H7]+;79.0542:[C6H8-H]+;81.0701:[C6H8]+H+;82.0722:[C5H7N]+H+;83.085:[C6H10]+H+;85.0644:[C5H9O]+;92.0573:[C6H7N-H]+;93.07:[C7H10-H]+;94.073:[C6H7N]+H+;95.0855:[C7H10]+H+;96.0883:[C7H10+H]+H+;97.0647:[C6H10O-H]+;97.1007:[C7H10+2H]+H+;98.097:[C6H10N+H]+H+;106.0736:[C7H8N]+;108.0891:[C7H10N]+;109.0649:[C7H11O-2H]+;110.1042:[C7H10N+H]+H+;111.0807:[C7H11O]+;112.1126:[C7H11N+2H]+H+;120.0882:[C8H11N-H]+;121.101:[C9H14-H]+;123.0806:[C8H12O-H]+;123.1171:[C9H14]+H+;125.0964:[C8H12O]+H+;132.0884:[C9H11N-H]+;134.1051:[C9H11N]+H+;136.1205:[C9H11N+2H]+H+;137.0959:[C9H14O-H]+;147.1164:[C10H14N-H]+;148.1201:[C10H14N]+;149.1321:[C10H14N]+H+;151.1112:[C10H16O-H]+;152.1073:[C10H16O]+;158.1048:[C8H16O3-2H]+;160.1199:[C8H16O3]+;161.132:[C11H14N]+H+;162.1358:[C8H16O3+H]+H+;165.1279:[C11H18O-H]+;166.1231:[C11H18O]+;172.1199:[C9H18O3-2H]+;174.1345:[C9H18O3]+;175.1113:[C11H15NO-2H]+;175.1478:[C12H16N]+H+;176.1154:[C11H15NO-H]+;177.127:[C11H15NO]+;180.1378:[C11H15NO+2H]+H+;184.1211:[C10H18O3-2H]+;186.1366:[C10H18O3]+;188.15:[C10H20O3]+;189.1266:[C12H17NO-2H]+;191.1429:[C12H18NO-H]+;192.1389:[C12H18NO]+;194.1541:[C12H18NO+H]+H+;198.1376:[C11H20O3-2H]+;200.1514:[C11H21O3-H]+;202.1669:[C11H21O3]+H+;206.1552:[C13H20NO]+;212.1523:[C12H22O3-2H]+;214.1669:[C12H23O3-H]+;216.1459:[C11H22O4-2H]+;217.158:[C14H20NO-H]+;220.1691:[C11H22O4+H]+H+;226.1671:[C13H23O3-H]+;228.1821:[C13H23O3]+H+;229.1873:[C13H23O3+H]+H+;230.1605:[C12H24O4-2H]+;231.1737:[C15H22NO-H]+;232.1702:[C12H24O4]+;233.1324:[C14H21NO2-2H]+;235.1467:[C14H21NO2]+;237.1642:[C14H21NO2+H]+H+;238.1677:[C14H24O3-2H]+;239.1786:[C14H24NO2]+H+;240.1824:[C14H24O3]+;241.1956:[C14H24NO2+2H]+H+;242.1615:[C13H24O4-2H]+;242.1996:[C14H24O3+H]+H+;243.1726:[C13H24O4-H]+;244.1712:[C13H24O4]+;245.1754:[C13H24O4]+H+;246.1841:[C13H24O4+H]+H+;247.1876:[C13H24O4+2H]+H+;249.1652:[C15H24NO2-H]+;251.1797:[C15H24NO2]+H+;253.1962:[C15H26NO2]+H+;254.2008:[C15H26O3]+;255.2084:[C15H26O3]+H+;258.1865:[C14H27O4-H]+;260.2008:[C14H27O4]+H+;263.1805:[C16H26NO2-H]+;264.1852:[C16H26NO2]+;265.1935:[C16H26NO2]+H+;272.1984:[C15H28O4]+;274.2151:[C15H28O4+H]+H+;277.1959:[C17H26NO2]+H+;279.2099:[C17H26NO2+2H]+H+;283.2039:[C16H28O4-H]+;283.2399:[C17H30O3]+H+;291.2105:[C18H28NO2]+H+;293.2269:[C18H28NO2+2H]+H+;294.2267:[C18H32O3-2H]+;295.206:[C17H27NO3+H]+H+;295.2408:[C18H32O3-H]+;296.2457:[C18H32O3]+;298.2163:[C17H31O4-H]+;300.2322:[C17H31O4]+H+;309.2248:[C18H30NO3]+H+;310.226:[C18H30NO3+H]+H+;310.2638:[C19H31O3+2H]+H+;312.2324:[C18H32O4]+;313.2347:[C18H32O4]+H+;320.2462:[C20H33O3-H]+;321.2494:[C20H33O3]+;336.2683:[C20H32NO3+H]+H+;337.2527:[C20H32NO3+2H]+H+;338.2559:[C20H35O4-H]+;339.2587:[C20H35O4]+;354.2796:[C21H37O4]+H+;355.2825:[C21H37O4+H]+H+;356.2864:[C21H38O4+H]+H+ UHFFFAOYSA HLKNQLQCOZENND 681.4959907735274 67.054_2.3;79.0542_8.6;81.0701_24.5;82.0722_1.6;83.085_6.9;85.0644_5.5;92.0573_2.1;93.07_28.6;94.073_1.6;95.0855_34.4;96.0883_4.1;97.0647_3.4;97.1007_4.8;98.097_3.8;106.0736_5.5;108.0891_5.9;109.0649_4.8;110.1042_2.4;111.0807_5.2;112.1126_2.3;120.0882_5.5;121.101_22.4;123.0806_17.9;123.1171_8.6;125.0964_3.8;132.0884_7.6;134.1051_5.9;136.1205_2.7;137.0959_7.6;147.1164_30.3;148.1201_2.0;149.1321_6.2;151.1112_1.6;152.1073_5.2;158.1048_10.0;160.1199_8.3;161.132_18.3;162.1358_1.4;165.1279_3.8;166.1231_3.4;172.1199_5.9;174.1345_2.8;175.1113_8.3;175.1478_9.0;176.1154_1.7;177.127_4.5;180.1378_3.8;184.1211_5.5;186.1366_6.5;188.15_3.0;189.1266_8.3;191.1429_2.6;192.1389_1.9;194.1541_2.3;198.1376_3.3;200.1514_8.3;202.1669_3.4;206.1552_4.5;212.1523_8.3;214.1669_10.7;216.1459_2.0;217.158_2.9;220.1691_1.4;226.1671_2.3;228.1821_4.8;229.1873_1.8;230.1605_2.1;231.1737_2.5;232.1702_2.9;233.1324_1.5;235.1467_2.9;237.1642_10.0;238.1677_2.7;239.1786_13.4;240.1824_8.3;241.1956_13.4;242.1615_2.7;242.1996_3.3;243.1726_5.9;244.1712_11.4;245.1754_1.6;246.1841_6.2;247.1876_2.4;249.1652_3.4;251.1797_2.7;253.1962_6.2;254.2008_2.6;255.2084_4.5;258.1865_2.7;260.2008_5.9;263.1805_5.9;264.1852_2.5;265.1935_3.8;272.1984_1.4;274.2151_2.1;277.1959_4.5;279.2099_2.1;283.2039_1.7;283.2399_1.6;291.2105_1.5;293.2269_11.4;294.2267_3.0;295.206_12.7;295.2408_9.0;296.2457_2.8;298.2163_1.8;300.2322_3.8;309.2248_2.0;310.226_2.0;310.2638_2.2;312.2324_5.2;313.2347_1.5;320.2462_23.1;321.2494_3.8;336.2683_7.6;337.2527_320.4;338.2559_79.2;339.2587_12.1;354.2796_999.0;355.2825_241.1;356.2864_29.6 121 231 934 934_CNP0338405 0.9722070591770889 0.9149176571023976 InChI=1S/C24H41NO4/c1-5-14-23-18(2)19(3)24(29-23)16-13-11-9-7-6-8-10-12-15-22(28)21(17-26)25-20(4)27/h21,26H,5-17H2,1-4H3,(H,25,27) 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407.303558792 CNP0315214 C24H41NO4 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UHFFFAOYSA YPJUZEMVAYYXAV 676.4148958720788 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164 231 934 934_CNP0315214 0.9491233833271574 0.8475901850913083 InChI=1S/C22H38N4O3/c1-24-17(7-8-20(28)25-12-9-18(27)10-13-25)15-23-22(29)21-19(24)11-14-26(21)16-5-3-2-4-6-16/h16-19,21,27H,2-15H2,1H3,(H,23,29)/p+1 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67.054:[C][C][C][C][C];82.0722:[C]1[C][C][C][C][C]1;83.085:[C]1[C][C][C][C][C]1;84.0803:[C]1[C][C][C][C][N]1;85.0644:[C][C][C]([C][C])[O];94.073:[C]1[C][C][C]N1[C][C];96.0883:[C]1[C][C][C][C]([C]1)[N];97.0647:[C]1[C][C]([C][N]1)[N][C];98.06:[C]([C][C][N][C])[C]=O;98.097:[C]1[C][C][C][C]([C]1)[N];100.0758:[C]1[C][C]([C][C][N]1)[O];101.0794:[C]1[C][C]([C][C][N]1)[O];103.0535:[C]([C][C][O])[N][C]=O;108.0891:[C]([C])[C]N1[C][C][C][C]1;109.0649:[C]1[C][C]([C]N1[C])[N][C];110.1042:[C]1[C][C][C][C]([C]1)[N][C];111.0807:[C]1[C][C]([C]N1[C])[N][C];112.1126:[C]1[C][C][C][C]([C]1)[N][C];114.0919:[C]([C][C]([C])[N][C])[C]=O;117.0694:[C]([C][C][O])[N]C([C])=O;123.0806:[C]1[C][C]([C]N1[C][C])[N][C];125.0964:[C]1[C][C]([C]N1[C][C])[N][C];126.0906:[C]1[C][C][C][C]N1C([C])=O;128.0617:[C]1[C][C]([C][C]N1[C]=O)[O];129.0692:[C]1[C][C]([C][C]N1[C]=O)[O];130.0757:[C]1[C][C]([C][C]N1[C]=O)[O];131.0855:[C]([C][C]([C])[O])[N]C([C])=O;136.1205:[C]([C])[C]([C][C])N1[C][C][C][C]1;137.0959:[C]([C])[C]N1[C][C][C]([C]1)[N][C];140.1069:[C]([C])C(N1[C][C][C][C][C]1)=O;141.0707:[C]1[C][C]([C][C]N1C([C])=O)[O];141.1103:[C]([C])C(N1[C][C][C][C][C]1)=O;142.0771:[C]1[C][C]([C][C]N1C([C])=O)[O];143.0851:[C]1[C][C]([C][C]N1C([C])=O)[O];144.0911:[C]1[C][C]([C][C]N1C([C])=O)[O];145.1007:[C]([C])C([N][C][C][C]([C])[O])=O;151.1112:[C]([C][C])C(N1[C][C][C][C][C]1)=O;152.1073:[C]([C][C])C(N1[C][C][C][C][C]1)=O;154.1222:[C][C][C]1[C]C(=[N+][C][C]N1[C])[O];155.0848:[C]([C])C(N1[C][C][C]([C][C]1)[O])=O;156.0932:[C]([C])C(N1[C][C][C]([C][C]1)[O])=O;157.1011:[C]([C])C(N1[C][C][C]([C][C]1)[O])=O;158.1048:[C]([C][C]([C][N+]=[C][O])[N][C])[C]=O;159.1167:[C]([C][C]([C][N+]=[C][O])[N][C])[C]=O;160.1199:[C]1[C][C][C][C]([C]1)N2[C][C][C][C]2[C];161.132:[C]1[C][C][C][C]([C]1)N2[C][C][C][C]2[C];162.1358:[C]1[C][C][C][C]([C]1)N2[C][C][C][C]2[C];163.1108:[C]1[C][C][C][C]([C]1)N2[C][C][C]([C]2)[N];165.1279:[C]1[C][C][C][C]([C]1)N2[C][C][C]([C]2)[N];166.1231:[C]([C][C][C])C(N1[C][C][C][C][C]1)=O;167.0874:[C]([C][C][C])C(N([C])[C][C][C][O])=O;168.0939:[C]([C][C])C(N1[C][C][C]([C][C]1)[O])=O;169.101:[C]([C][C])C(N1[C][C][C]([C][C]1)[O])=O;170.1073:[C]([C][C])C(N1[C][C][C]([C][C]1)[O])=O;171.1169:[C]([C][C])C(N1[C][C][C]([C][C]1)[O])=O;172.1199:[C]([C][C]([C][N+]=[C][O])[N][C])C([N])=O;175.1113:[C]1[C][C][C][C]([C]1)N2[C][C][C][C]2[C]=[N+];177.127:[C]1[C][C][C][C]([C]1)N2[C][C][C][C]2[C]=[N+];180.0933:[C]([C][C]1[C][N+]=C([C][C]N1[C])[O])[C]=O;180.1378:[C]1[C][C][C][C]([C]1)N2[C][C][C][C]2[C][O];181.1006:[C]([C][C]1[C][N+]=C([C][C]N1[C])[O])[C]=O;182.1083:[C]([C][C][C])C(N1[C][C][C]([C][C]1)[O])=O;183.1166:[C]([C][C][C])C(N1[C][C][C]([C][C]1)[O])=O;184.1211:[C]([C][C][C])C(N1[C][C][C]([C][C]1)[O])=O;185.1324:[C]([C][C][C])C(N1[C][C][C]([C][C]1)[O])=O;186.1366:[C]([C][C][N])C(N1[C][C][C]([C][C]1)[O])=O;187.1482:[C]([C][C][C][N+])C(N([C])[C][C][C][O])=O;189.1266:[C]1[C][C][C][C]([C]1)N2[C][C][C][C]2[C]=[N+][C];191.1429:[C]1[C][C][C][C]([C]1)N2[C][C][C][C]2[C]=[N+][C];194.1076:[C]([C][C]1[C][N+]=C([C][C]([C])N1[C])[O])[C]=O;194.1541:[C]1[C][C][C][C]([C]1)N2[C][C][C][C]2C(=[N+])[O];195.1163:[C]([C][C]1[C][N+]=C([C][C]([C])N1[C])[O])[C]=O;196.1248:[C]([C][C]1[C][N+]=C([C][C]([C])N1[C])[O])[C]=O;197.1322:[C]([C][C][N][C])C(N1[C][C][C]([C][C]1)[O])=O;198.1376:[C]([C][C][N][C])C(N1[C][C][C]([C][C]1)[O])=O;199.1476:[C]([C][C][N][C])C(N1[C][C][C]([C][C]1)[O])=O;200.1514:[C]([C][C][N][C])C(N1[C][C][C]([C][C]1)[O])=O;201.1649:[C]([C][C]([C])[N][C])C(N([C])[C][C][C][O])=O;206.1552:[C]1[C][C][C][C]([C]1)N2[C][C][C]([C]2[C]=[N+])[N][C];208.125:[C]([C][C][C][N+]=[C][O])C(N1[C][C][C][C][C]1)=O;209.1326:[C]([C][C][C][N+]=[C][O])C(N1[C][C][C][C][C]1)=O;210.1361:[C]([C][C]1[C][N+]=C([C][C]([C][C])N1[C])[O])[C]=O;211.1479:[C]([C][C]([C])[N][C])C(N1[C][C][C]([C][C]1)[O])=O;212.1523:[C]([C][C]([C])[N][C])C(N1[C][C][C]([C][C]1)[O])=O;213.1275:[C]([C][C][C][N+]=[C][O])C(N([C])[C][C][C][O])=O;213.1638:[C]([C][C]([C])[N][C])C(N1[C][C][C]([C][C]1)[O])=O;214.1669:[C]([C][C]([C])[N][C])C(N1[C][C][C]([C][C]1)[O])=O;215.1433:[C]([C][C][C][N+]=[C][O])C(N([C])[C][C][C][O])=O;216.1459:[C]([C][C][C][N+]=[C][O])C(N([C])[C][C][C][O])=O;220.1691:[C]1[C][C][C][C]([C]1)N2[C][C][C]([C]2[C]=[N+][C])[N][C];224.1539:[C]([C][C]([C])N([C])[C])C(N1[C][C][C]([C][C]1)[O])=O;225.1636:[C]([C][C]([C])N([C])[C])C(N1[C][C][C]([C][C]1)[O])=O;226.1671:[C]([C][C]1[C][N+]=C([C]2[C]([C][C][N]2)N1[C])[O])[C]=O;227.1431:[C]([C][C][C][N+]=[C][O])C(N1[C][C][C]([C][C]1)[O])=O;227.1803:[C]([C][C]([C])N([C])[C])C(N1[C][C][C]([C][C]1)[O])=O;228.1465:[C]([C][C][C][N+]=[C][O])C(N1[C][C][C]([C][C]1)[O])=O;228.1821:[C]([C][C]([C][N+])[N][C])C(N1[C][C][C]([C][C]1)[O])=O;229.1583:[C]([C][C][C][N+]=[C][O])C(N1[C][C][C]([C][C]1)[O])=O;229.1873:[C]([C][C]([C][N+])[N][C])C(N1[C][C][C]([C][C]1)[O])=O;231.1737:[C]1[C][C][C][C]([C]1)N2[C][C][C]3[C]2[C]=[N+][C][C]N3[C];232.1702:[C]1[C][C][C][C]([C]1)N2[C][C][C]3[C]2[C]=[N+][C][C]N3[C];238.1677:[C]([C][C]1[C][N+]=C([C]2[C]([C][C]N2[C])N1[C])[O])[C]=O;239.1452:[C]([C][C]1[C][N+]=C([C]2[C]([C][C][N]2)N1[C])[O])C([N])=O;239.1786:[C]([C][C]([C])N([C])[C][C])C(N1[C][C][C]([C][C]1)[O])=O;240.1824:[C]([C][C]1[C][N+]=C([C]2[C]([C][C]N2[C])N1[C])[O])[C]=O;241.1591:[C]([C][C]1[C][N+]=C([C]2[C]([C][C][N]2)N1[C])[O])C([N])=O;241.1956:[C]([C][C]([C])N([C])[C][C])C(N1[C][C][C]([C][C]1)[O])=O;242.1615:[C]([C][C]([C][N+]=[C][O])[N])C(N1[C][C][C]([C][C]1)[O])=O;242.1996:[C]([C][C]([C][N+]=[C][O])[N][C])[C]N1[C][C][C]([C][C]1)[O];244.1712:[C]([C][C]([C][N+]=[C][O])[N])C(N1[C][C][C]([C][C]1)[O])=O;245.1754:[C]1[C][C][C][C]([C]1)N2[C][C][C]3[C]2[C]=[N+][C][C]([C])N3[C];246.1841:[C]1[C][C][C][C]([C]1)N2[C][C][C]3[C]2[C]=[N+][C][C]([C])N3[C];247.1876:[C]1[C][C][C][C]([C]1)N2[C][C][C]([C]2)N([C])[C][C][C][C]=O;251.1797:[C]([C][C]N([C])[C]([C][C])[C])C(N1[C][C][C]([C][C]1)[O])=O;253.1962:[C]([C][C]([C])N([C])[C][C][C])C(N1[C][C][C]([C][C]1)[O])=O;254.2008:[C]([C][C]([C])N([C])[C][C][C])C(N1[C][C][C]([C][C]1)[O])=O;255.1738:[C]([C][C]1[C][N+]=C([C]2[C]([C][C][N]2)N1[C])[O])C([N][C])=O;255.2084:[C]([C][C]([C])N([C])[C][C][C])C(N1[C][C][C]([C][C]1)[O])=O;258.1865:[C]([C][C]([C][N+]=[C][O])[N][C])C(N1[C][C][C]([C][C]1)[O])=O;260.2008:[C]1[C][C][C][C]([C]1)N2[C][C][C]3[C]2[C]=[N+][C][C]([C][C])N3[C];264.1852:[C]([C][C]([C])N([C])[C]([C][C])[C])C(N1[C][C][C]([C][C]1)[O])=O;265.1935:[C]([C][C]([C])N([C])[C]([C][C])[C])C(N1[C][C][C]([C][C]1)[O])=O;267.1744:[C]([C][C]1[C][N+]=C([C]2[C]([C][C][N]2)N1[C])[O])C([N][C][C])=O;267.2101:[C]([C][C]([C])N([C])[C]([C][C])[C])C(N1[C][C][C]([C][C]1)[O])=O;277.1959:[C]1[C][C][C][C]([C]1)N2[C][C][C][C]2C(=[N+][C][C][C][C][C]=O)[O];279.2099:[C]1[C][C][C][C]([C]1)N2[C][C][C][C]2C(=[N+][C][C][C][C][C]=O)[O];281.191:[C]([C][C]1[C][N+]=C([C]2[C]([C][C][N]2)N1[C])[O])C(N([C])[C][C])=O;281.2274:[C]1[C][C][C][C]([C]1)N2[C][C][C][C]2C(=[N+][C][C][C][C][C]=O)[O];283.2039:[C]([C][C]1[C][N+]=C([C]2[C]([C][C][N]2)N1[C])[O])C(N([C])[C][C])=O;291.2105:[C]1[C][C][C][C]([C]1)N2[C][C][C]([C]2[C][O])N([C])[C]([C][C][C]=O)[C];293.2269:[C]1[C][C][C][C]([C]1)N2[C][C][C]([C]2[C][O])N([C])[C]([C][C][C]=O)[C];294.2267:[C]1[C][C][C][C]([C]1)N2[C][C][C]3[C]2C(=[N+][C][C]([C][C][C]=O)[N]3)[O];295.206:[C]([C][C]1[C][N+]=C([C]2[C]([C][C][N]2)N1[C])[O])C(N([C][C])[C][C])=O;295.2408:[C]1[C][C][C][C]([C]1)N2[C][C][C]([C]2[C][O])N([C])[C]([C][C][C]=O)[C];296.2457:[C]1[C][C][C][C]([C]1)[N][C]2[C]([C])N([C])[C]([C][C][C]=O)[C][N+]=C2[O];298.2163:[C]([C][C]1[C][N+]=C([C][C]([C])N1[C])[O])C(N2[C][C][C]([C][C]2)[O])=O;309.2248:[C]([C][C]1[C][N+]=C([C]2[C]([C][C][N]2)N1[C])[O])C(N3[C][C][C][C][C]3)=O;310.226:[C]([C][C]1[C][N+]=C([C][C]([C][C])N1[C])[O])C(N2[C][C][C]([C][C]2)[O])=O;312.2324:[C]([C][C]1[C][N+]=C([C][C]([C][C])N1[C])[O])C(N2[C][C][C]([C][C]2)[O])=O;313.2347:[C]([C][C]1[C][N+]=C([C]2[C]([C][C][N]2)N1[C])[O])C([N][C][C][C]([C])[O])=O;319.2422:[C]1[C][C][C][C]([C]1)N2[C][C][C]3[C]2[C]=[N+][C][C]([C][C]C([N][C])=O)N3[C];320.2462:[C]1[C][C][C][C]([C]1)N2[C][C][C]3[C]2[C]=[N+][C][C]([C][C]C([N][C])=O)N3[C];321.2494:[C]1[C][C][C][C]([C]1)N2[C][C][C][C]2C(=[N+][C][C][C][C]C(N([C])[C])=O)[O];336.2683:[C]1[C][C][C][C]([C]1)N2[C][C][C]([C]2)[N][C][C][C]C(N3[C][C][C]([C][C]3)[O])=O;337.2527:[C]1[C][C][C][C]([C]1)N2[C][C][C]3[C]2C(=[N+][C][C]([C][C]C([N][C])=O)N3[C])[O];338.2559:[C]([C])[C][C]([C][C])[N][C]C(=[N+][C][C][C][C]C(N1[C][C][C]([C][C]1)[O])=O)[O];339.2587:[C]([C])[C][C]([C][C])[N][C]C(=[N+][C][C][C][C]C(N1[C][C][C]([C][C]1)[O])=O)[O];372.2903:[C]1[C][C][C][C]([C]1)N2[C][C][C]3[C]2[C]=[N+][C][C]([C][C]C(N4[C][C][C][C][C]4)=O)N3[C];373.2939:[C]1[C][C][C][C]([C]1)N2[C][C][C]3[C]2[C]=[N+][C][C]([C][C]C(N4[C][C][C][C][C]4)=O)N3[C];374.2965:[C]1[C][C][C][C]([C]1)N2[C][C][C]3[C]2[C]=[N+][C][C]([C][C]C(N4[C][C][C][C][C]4)=O)N3[C];390.3008:[C]1[C][C][C][C]([C]1)N2[C][C][C]3[C]2C(=[N+][C][C]([C][C]C(N4[C][C][C][C][C]4)=O)N3[C])[O];391.3031:[C]1[C][C][C][C]([C]1)N2[C][C][C]3[C]2C(=[N+][C][C]([C][C]C(N4[C][C][C][C][C]4)=O)N3[C])[O];392.3047:[C]1[C][C][C][C]([C]1)N2[C][C][C]3[C]2C(=[N+][C][C]([C][C][C]N4[C][C][C]([C][C]4)[O])N3[C])[O] 407.3016675280901 CNP0087609 C22H39N4O3+ 67.054:[C5H8-H]+;82.0722:[C6H11-H]+;83.085:[C6H11]+;84.0803:[C5H8N+H]+H+;85.0644:[C5H10O-H]+;94.073:[C6H9N-H]+;96.0883:[C6H11N-H]+;97.0647:[C5H9N2]+;98.06:[C5H8NO]+;98.097:[C6H11N]+H+;100.0758:[C5H10NO]+;101.0794:[C5H10NO]+H+;103.0535:[C4H6NO2+2H]+H+;108.0891:[C7H11N-H]+;109.0649:[C6H10N2-H]+;110.1042:[C7H13N-H]+;111.0807:[C6H10N2]+H+;112.1126:[C7H13N]+H+;114.0919:[C6H10NO+H]+H+;117.0694:[C5H8NO2+2H]+H+;123.0806:[C7H12N2-H]+;125.0964:[C7H12N2]+H+;126.0906:[C7H10NO+H]+H+;128.0617:[C6H10NO2]+;129.0692:[C6H10NO2]+H+;130.0757:[C6H10NO2+H]+H+;131.0855:[C6H10NO2+2H]+H+;136.1205:[C9H15N-H]+;137.0959:[C8H14N2-H]+;140.1069:[C8H12NO+H]+H+;141.0707:[C7H12NO2-H]+;141.1103:[C8H12NO+2H]+H+;142.0771:[C7H12NO2]+;143.0851:[C7H12NO2]+H+;144.0911:[C7H12NO2+H]+H+;145.1007:[C7H12NO2+2H]+H+;151.1112:[C9H13NO]+;152.1073:[C9H13NO]+H+;154.1222:[C8H14N2O]+;155.0848:[C8H14NO2-H]+;156.0932:[C8H14NO2]+;157.1011:[C8H14NO2]+H+;158.1048:[C7H12N2O2+H]+H+;159.1167:[C7H12N2O2+2H]+H+;160.1199:[C11H14N]+;161.132:[C11H14N]+H+;162.1358:[C11H14N+H]+H+;163.1108:[C10H17N2-2H]+;165.1279:[C10H17N2]+;166.1231:[C10H15NO]+H+;167.0874:[C9H15NO2-2H]+;168.0939:[C9H15NO2-H]+;169.101:[C9H15NO2]+;170.1073:[C9H15NO2]+H+;171.1169:[C9H15NO2+H]+H+;172.1199:[C7H12N3O2+H]+H+;175.1113:[C11H16N2-H]+;177.127:[C11H16N2]+H+;180.0933:[C9H14N2O2-2H]+;180.1378:[C11H18NO]+;181.1006:[C9H14N2O2-H]+;182.1083:[C10H17NO2-H]+;183.1166:[C10H17NO2]+;184.1211:[C10H17NO2]+H+;185.1324:[C10H17NO2+H]+H+;186.1366:[C9H15N2O2+2H]+H+;187.1482:[C9H16N2O2+2H]+H+;189.1266:[C12H18N2-H]+;191.1429:[C12H18N2]+H+;194.1076:[C10H16N2O2-2H]+;194.1541:[C11H19N2O-H]+;195.1163:[C10H16N2O2-H]+;196.1248:[C10H16N2O2]+;197.1322:[C10H18N2O2-H]+;198.1376:[C10H18N2O2]+;199.1476:[C10H18N2O2]+H+;200.1514:[C10H18N2O2+H]+H+;201.1649:[C10H18N2O2+2H]+H+;206.1552:[C12H20N3]+;208.125:[C11H17N2O2-H]+;209.1326:[C11H17N2O2]+;210.1361:[C11H18N2O2]+;211.1479:[C11H20N2O2-H]+;212.1523:[C11H20N2O2]+;213.1275:[C10H17N2O3]+;213.1638:[C11H20N2O2]+H+;214.1669:[C11H20N2O2+H]+H+;215.1433:[C10H17N2O3+H]+H+;216.1459:[C10H17N2O3+2H]+H+;220.1691:[C13H22N3]+;224.1539:[C12H21N2O2-H]+;225.1636:[C12H21N2O2]+;226.1671:[C11H18N3O2+H]+H+;227.1431:[C11H19N2O3]+;227.1803:[C12H21N2O2+H]+H+;228.1465:[C11H19N2O3]+H+;228.1821:[C11H21N3O2]+H+;229.1583:[C11H19N2O3+H]+H+;229.1873:[C11H21N3O2+H]+H+;231.1737:[C14H23N3-2H]+;232.1702:[C14H23N3-H]+;238.1677:[C12H19N3O2]+H+;239.1452:[C11H18N4O2]+H+;239.1786:[C13H23N2O2]+;240.1824:[C12H19N3O2+2H]+H+;241.1591:[C11H18N4O2+2H]+H+;241.1956:[C13H23N2O2+H]+H+;242.1615:[C11H19N3O3]+H+;242.1996:[C12H22N3O2+H]+H+;244.1712:[C11H19N3O3+2H]+H+;245.1754:[C15H25N3-2H]+;246.1841:[C15H25N3-H]+;247.1876:[C15H25N2O-2H]+;251.1797:[C14H24N2O2-H]+;253.1962:[C14H25N2O2]+;254.2008:[C14H25N2O2]+H+;255.1738:[C12H20N4O2+2H]+H+;255.2084:[C14H25N2O2+H]+H+;258.1865:[C12H22N3O3+H]+H+;260.2008:[C16H27N3-H]+;264.1852:[C15H26N2O2-2H]+;265.1935:[C15H26N2O2-H]+;267.1744:[C13H22N4O2]+H+;267.2101:[C15H26N2O2]+H+;277.1959:[C16H26N2O2-H]+;279.2099:[C16H26N2O2]+H+;281.191:[C14H24N4O2]+H+;281.2274:[C16H26N2O2+2H]+H+;283.2039:[C14H24N4O2+2H]+H+;291.2105:[C17H28N2O2-H]+;293.2269:[C17H28N2O2]+H+;294.2267:[C16H26N3O2+H]+H+;295.206:[C15H26N4O2]+H+;295.2408:[C17H28N2O2+2H]+H+;296.2457:[C16H27N3O2+2H]+H+;298.2163:[C15H26N3O3+H]+H+;309.2248:[C16H26N4O2+2H]+H+;310.226:[C16H28N3O3]+;312.2324:[C16H28N3O3+H]+H+;313.2347:[C15H26N4O3+2H]+H+;319.2422:[C18H29N4O+H]+H+;320.2462:[C18H29N4O+2H]+H+;321.2494:[C18H30N3O2]+H+;336.2683:[C19H32N3O2+H]+H+;337.2527:[C18H31N4O2+H]+H+;338.2559:[C18H31N3O3]+H+;339.2587:[C18H31N3O3+H]+H+;372.2903:[C22H35N4O]+H+;373.2939:[C22H35N4O+H]+H+;374.2965:[C22H35N4O+2H]+H+;390.3008:[C22H37N4O2]+H+;391.3031:[C22H37N4O2+H]+H+;392.3047:[C22H39N4O2]+H+ UHFFFAOYSA DNJVLSHACAMOBK 626.6384983829938 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407.303558792 CNP0236684 C24H41NO4 67.054:[C5H6]+H+;79.0542:[C6H8-H]+;81.0701:[C6H8]+H+;82.0722:[C5H8N]+;83.085:[C6H8+2H]+H+;84.0803:[C5H8N+H]+H+;85.0644:[C5H9O]+;91.0544:[C7H9-2H]+;92.0573:[C7H10-2H]+;93.07:[C7H10-H]+;94.073:[C7H10]+;95.0855:[C7H10]+H+;96.0883:[C7H10+H]+H+;97.0647:[C6H9O]+;97.1007:[C7H10+2H]+H+;98.097:[C6H9N+2H]+H+;106.0736:[C7H9N-H]+;108.0891:[C7H9N]+H+;109.0649:[C7H10O-H]+;110.1042:[C7H11N]+H+;111.0807:[C7H10O]+H+;118.0748:[C9H12-2H]+;119.0853:[C9H12-H]+;120.0882:[C9H12]+;121.101:[C9H12]+H+;123.0806:[C8H12O-H]+;123.1171:[C9H12+2H]+H+;125.0964:[C8H12O]+H+;132.0884:[C9H11N-H]+;134.1051:[C9H11N]+H+;135.0819:[C9H13O-2H]+;136.1205:[C9H11N+2H]+H+;137.0959:[C9H14O-H]+;147.1164:[C10H14N-H]+;148.1201:[C10H14N]+;149.096:[C10H15O-2H]+;149.1321:[C10H14N]+H+;151.1112:[C10H15O]+;152.1073:[C10H15O]+H+;158.1048:[C8H16O3-2H]+;160.1199:[C8H16O3]+;161.132:[C11H14N]+H+;162.1358:[C8H16O3+H]+H+;163.1108:[C11H16O-H]+;165.1279:[C11H16O]+H+;166.1231:[C11H16O+H]+H+;172.1199:[C9H18O3-2H]+;174.1345:[C9H18O3]+;175.1113:[C11H15NO-2H]+;175.1478:[C12H16N]+H+;176.1154:[C11H15NO-H]+;177.127:[C11H15NO]+;180.1378:[C11H15NO+2H]+H+;184.1211:[C10H18O3-2H]+;186.1366:[C10H18O3]+;188.15:[C10H20O3]+;189.1266:[C12H17NO-2H]+;191.1429:[C12H18NO-H]+;192.1389:[C12H18NO]+;194.1541:[C12H18NO+H]+H+;198.1376:[C11H20O3-2H]+;200.1514:[C11H21O3-H]+;202.1669:[C11H21O3]+H+;206.1552:[C13H20NO]+;212.1523:[C12H21O3-H]+;214.1669:[C12H23O3-H]+;216.1459:[C11H22O4-2H]+;217.158:[C14H20NO-H]+;220.1691:[C11H22O4+H]+H+;224.1539:[C13H22O3-2H]+;226.1671:[C13H22O3]+;228.1821:[C13H23O3]+H+;229.1873:[C13H23O3+H]+H+;230.1605:[C12H24O4-2H]+;231.1737:[C15H22NO-H]+;232.1702:[C12H24O4]+;233.1324:[C14H21NO2-2H]+;235.1467:[C14H21NO2]+;237.1642:[C14H21NO2+H]+H+;238.1677:[C14H24O3-2H]+;239.1786:[C14H22NO2+2H]+H+;240.1824:[C14H24O3]+;242.1615:[C13H24O4-2H]+;242.1996:[C14H24O3+H]+H+;243.1726:[C13H24O4-H]+;244.1712:[C13H24O4]+;245.1754:[C13H24O4]+H+;246.1841:[C13H24O4+H]+H+;247.1876:[C13H24O4+2H]+H+;249.1652:[C15H24NO2-H]+;251.1797:[C15H24NO2]+H+;253.1962:[C15H24NO2+2H]+H+;254.2008:[C15H26O3]+;255.2084:[C15H26O3]+H+;258.1865:[C14H27O4-H]+;260.2008:[C14H27O4]+H+;263.1805:[C16H26NO2-H]+;264.1852:[C16H26NO2]+;265.1935:[C16H26NO2]+H+;272.1984:[C15H26O4+H]+H+;274.2151:[C15H27O4+2H]+H+;277.1959:[C17H26NO2]+H+;279.2099:[C17H26NO2+2H]+H+;283.2039:[C16H28O4-H]+;283.2399:[C17H28O3+2H]+H+;291.2105:[C18H28NO2]+H+;293.2269:[C18H28NO2+2H]+H+;294.2267:[C18H30O3]+;295.206:[C17H27NO3+H]+H+;295.2408:[C18H30O3]+H+;296.2457:[C18H30O3+H]+H+;298.2163:[C17H30O4]+;300.2322:[C17H30O4+H]+H+;309.2248:[C18H30NO3]+H+;310.226:[C18H30NO3+H]+H+;310.2638:[C19H31O3+2H]+H+;312.2324:[C18H32O4]+;313.2347:[C18H32O4]+H+;320.2462:[C20H32O3]+;321.2494:[C20H32O3]+H+;336.2683:[C20H32NO3+H]+H+;337.2527:[C20H32NO3+2H]+H+;338.2559:[C20H35O4-H]+;339.2587:[C20H35O4]+;354.2796:[C21H36O4+H]+H+;355.2825:[C21H36O4+2H]+H+ UHFFFAOYSA BNWWMIVGZDLKTC 589.3763024246756 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407.303558792 CNP0259882 C24H41NO4 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UHFFFAOYSA TWZMSGCRVQUAAE 587.8849902802481 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112 231 934 934_CNP0387801 0.9245681865769221 0.5638851009795776 InChI=1S/C25H37N5/c1-17-7-6-8-19-24(17,4)10-9-18(2)25(19,5)12-11-23(3)13-14-30-16-28-21-20(30)22(29-23)27-15-26-21/h15-16,18-19H,1,6-14H2,2-5H3,(H,26,27,29) 796.0;2022.0;896.0;1492.0;1922.0;1158.0;1058.0;958.0;958.0;1244.0;1144.0;1044.0;1044.0;1044.0;1044.0;2286.0;1922.0;1044.0;1922.0;958.0;1244.0;1144.0;796.0;696.0;1306.0;2021.0;696.0;2022.0;796.0;1201.0;1406.0;1506.0;2022.0;1244.0;1144.0;1921.0;796.0;696.0;2122.0;2022.0;1922.0;796.0;2022.0;2122.0;1244.0;1144.0;796.0;1406.0;696.0;2022.0;1406.0;2022.0;696.0;1574.0;2022.0;1244.0;1144.0;1674.0;1044.0;1406.0;796.0;1574.0;696.0;1244.0;1144.0;2022.0;1674.0;796.0;1922.0;1392.0;1392.0;1306.0;1306.0;1774.0;1306.0;696.0;896.0;1574.0;796.0;796.0;1158.0;1492.0;1674.0;610.0;958.0;958.0;896.0;796.0;1774.0 2 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407.304896184 CNP0134615 C25H37N5 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UHFFFAOYSA MHNDHDDEWMNMJM 416.8902839528749 67.054_2.3;79.0542_8.6;81.0701_24.5;82.0722_1.6;83.085_6.9;84.0803_5.2;91.0544_28.6;92.0573_2.1;93.07_28.6;94.073_1.6;95.0855_34.4;96.0883_4.1;97.0647_3.4;97.1007_4.8;98.097_3.8;105.0698_51.7;106.0736_5.5;107.0854_41.3;108.0891_5.9;109.0649_4.8;109.1011_19.6;110.1042_2.4;119.0853_51.7;120.0882_5.5;121.0649_5.5;121.101_22.4;123.1171_8.6;133.101_41.3;134.1051_5.9;135.1163_17.2;136.1205_2.7;147.0819_2.5;147.1164_30.3;148.1201_2.0;149.096_9.3;149.1321_6.2;161.0946_1.7;161.132_18.3;162.1358_1.4;163.1108_7.6;163.1496_2.2;173.0959_3.3;174.1345_2.8;175.1113_8.3;175.1478_9.0;176.1154_1.7;177.127_4.5;187.1103_4.1;188.1166_1.7;188.15_3.0;189.164_5.5;192.1389_1.9;201.1284_1.7;202.1669_3.4;203.1441_3.2;216.1459_2.0;217.158_2.9;228.1465_8.6;229.1583_13.1;229.1873_1.8;230.1605_2.1;231.1737_2.5;232.1702_2.9;242.1615_2.7;243.1726_5.9;244.1712_11.4;245.1754_1.6;246.1841_6.2;247.1876_2.4;255.1738_8.6;257.1902_3.0;258.1865_2.7;260.2008_5.9;272.1984_1.4;274.2151_2.1;283.2039_1.7;298.2163_1.8;300.2322_3.8;309.2248_2.0;310.226_2.0;312.2324_5.2;313.2347_1.5;337.2527_320.4;338.2559_79.2;339.2587_12.1;354.2796_999.0;355.2825_241.1;356.2864_29.6;392.3047_1.9 89 231 934 934_CNP0134615 0.7655782576581047 0.489009287911448 InChI=1S/C25H37N5/c1-17-7-9-25-14-22(25,2)8-5-6-18(25)24(17,4)11-10-23(3)12-13-30-16-28-20-19(30)21(29-23)27-15-26-20/h15-18H,5-14H2,1-4H3,(H,26,27,29) 1158.0;2022.0;896.0;1492.0;1922.0;1158.0;1058.0;958.0;958.0;1244.0;1144.0;1044.0;1044.0;1044.0;1044.0;2286.0;1922.0;1044.0;1922.0;958.0;1244.0;1144.0;796.0;696.0;1306.0;2021.0;696.0;2022.0;796.0;1201.0;1406.0;1506.0;2022.0;1244.0;1144.0;1921.0;796.0;696.0;2122.0;2022.0;1922.0;796.0;2022.0;2122.0;1244.0;1144.0;796.0;1406.0;696.0;2022.0;1406.0;2022.0;696.0;1574.0;2022.0;1244.0;1144.0;1674.0;1044.0;1406.0;796.0;1574.0;696.0;1244.0;1144.0;2022.0;1674.0;796.0;1922.0;1392.0;1392.0;1306.0;1406.0;1774.0;1506.0;896.0;1392.0;1574.0;796.0;1392.0;1158.0;1492.0;1674.0;610.0;958.0;958.0;896.0;796.0;1774.0 2 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407.304896184 CNP0134616 C25H37N5 67.054:[C5H9-2H]+;79.0542:[C6H8-H]+;81.0701:[C6H11-2H]+;82.0722:[C6H11-H]+;83.085:[C6H11]+;84.0803:[C5H10N]+;91.0544:[C7H9-2H]+;92.0573:[C7H9-H]+;93.07:[C7H9]+;94.073:[C7H9]+H+;95.0855:[C7H11]+;96.0883:[C7H11]+H+;97.0647:[C4H5N3+H]+H+;97.1007:[C7H13]+;98.097:[C6H12N]+;105.0698:[C8H11-2H]+;106.0736:[C8H11-H]+;107.0854:[C8H12-H]+;108.0891:[C8H12]+;109.0649:[C5H5N3+H]+H+;109.1011:[C8H12]+H+;110.1042:[C8H12+H]+H+;119.0853:[C9H13-2H]+;120.0882:[C9H13-H]+;121.0649:[C6H6N3]+H+;121.101:[C9H14-H]+;123.1171:[C9H14]+H+;133.101:[C10H15-2H]+;134.1051:[C10H15-H]+;135.1163:[C10H16-H]+;136.1205:[C10H16]+;147.0819:[C8H9N3]+;147.1164:[C11H17-2H]+;148.1201:[C11H17-H]+;149.096:[C8H9N3+H]+H+;149.1321:[C11H17]+;161.0946:[C9H11N3]+;161.132:[C12H19-2H]+;162.1358:[C12H19-H]+;163.1108:[C9H11N3+H]+H+;163.1496:[C12H20-H]+;173.0959:[C10H13N3-2H]+;174.1345:[C13H20-2H]+;175.1113:[C10H13N3]+;175.1478:[C13H20-H]+;176.1154:[C9H9N4+2H]+H+;177.127:[C10H13N3+H]+H+;187.1103:[C10H11N4]+;188.1166:[C10H11N4]+H+;188.15:[C14H22-2H]+;189.164:[C14H22-H]+;192.1389:[C10H13N4+2H]+H+;201.1284:[C12H16N3-H]+;202.1669:[C15H24-2H]+;203.1441:[C12H16N3]+H+;216.1459:[C12H16N4]+;217.158:[C12H16N4]+H+;228.1465:[C13H16N4]+;229.1583:[C14H20N3-H]+;229.1873:[C17H27-2H]+;230.1605:[C13H16N4+H]+H+;231.1737:[C13H16N4+2H]+H+;232.1702:[C14H20N3+H]+H+;242.1615:[C15H22N3-2H]+;243.1726:[C15H22N3-H]+;244.1712:[C15H22N3]+;245.1754:[C13H17N5+H]+H+;246.1841:[C15H22N3+H]+H+;247.1876:[C14H20N4+2H]+H+;255.1738:[C15H20N4-H]+;257.1902:[C16H24N3-H]+;258.1865:[C15H20N4+H]+H+;260.2008:[C15H22N4+H]+H+;272.1984:[C15H21N5]+H+;274.2151:[C15H22N5+H]+H+;283.2039:[C17H24N4-H]+;298.2163:[C17H25N5-H]+;300.2322:[C17H25N5]+H+;309.2248:[C20H28N3-H]+;310.226:[C20H28N3]+;312.2324:[C18H26N5]+;313.2347:[C18H26N5]+H+;337.2527:[C21H28N4]+H+;338.2559:[C21H28N4+H]+H+;339.2587:[C21H28N4+2H]+H+;354.2796:[C21H32N5]+;355.2825:[C21H32N5]+H+;356.2864:[C21H32N5+H]+H+;392.3047:[C25H36N4]+ UHFFFAOYSA OYPNTPXIXGAEFG 361.533263671707 67.054_2.3;79.0542_8.6;81.0701_24.5;82.0722_1.6;83.085_6.9;84.0803_5.2;91.0544_28.6;92.0573_2.1;93.07_28.6;94.073_1.6;95.0855_34.4;96.0883_4.1;97.0647_3.4;97.1007_4.8;98.097_3.8;105.0698_51.7;106.0736_5.5;107.0854_41.3;108.0891_5.9;109.0649_4.8;109.1011_19.6;110.1042_2.4;119.0853_51.7;120.0882_5.5;121.0649_5.5;121.101_22.4;123.1171_8.6;133.101_41.3;134.1051_5.9;135.1163_17.2;136.1205_2.7;147.0819_2.5;147.1164_30.3;148.1201_2.0;149.096_9.3;149.1321_6.2;161.0946_1.7;161.132_18.3;162.1358_1.4;163.1108_7.6;163.1496_2.2;173.0959_3.3;174.1345_2.8;175.1113_8.3;175.1478_9.0;176.1154_1.7;177.127_4.5;187.1103_4.1;188.1166_1.7;188.15_3.0;189.164_5.5;192.1389_1.9;201.1284_1.7;202.1669_3.4;203.1441_3.2;216.1459_2.0;217.158_2.9;228.1465_8.6;229.1583_13.1;229.1873_1.8;230.1605_2.1;231.1737_2.5;232.1702_2.9;242.1615_2.7;243.1726_5.9;244.1712_11.4;245.1754_1.6;246.1841_6.2;247.1876_2.4;255.1738_8.6;257.1902_3.0;258.1865_2.7;260.2008_5.9;272.1984_1.4;274.2151_2.1;283.2039_1.7;298.2163_1.8;300.2322_3.8;309.2248_2.0;310.226_2.0;312.2324_5.2;313.2347_1.5;337.2527_320.4;338.2559_79.2;339.2587_12.1;354.2796_999.0;355.2825_241.1;356.2864_29.6;392.3047_1.9 89 231 934 934_CNP0134616 0.729297529691684 1.0 InChI=1S/C24H41NO4/c1-5-6-9-19(3)22-12-7-10-20(28-4)15-13-18(2)14-16-23(26)25-17-8-11-21(25)24(27)29-22/h14,16,18-22H,5-13,15,17H2,1-4H3 1496.0;796.0;696.0;796.0;1156.0;1056.0;1608.0;1156.0;1056.0;1056.0;653.0;1013.0;1156.0;1056.0;796.0;1101.0;1201.0;1256.0;1156.0;1001.0;1201.0;1244.0;1113.0;696.0;1001.0;1101.0;1201.0;1244.0;1013.0;1001.0;1001.0;1201.0;1451.0;696.0;1001.0;1001.0;1244.0;1201.0;1549.0;1256.0;708.0;808.0;1001.0;1001.0;1101.0;1201.0;1044.0;1056.0;1156.0;808.0;753.0;653.0;653.0;753.0;1044.0;696.0;653.0;1013.0;1001.0;753.0;1201.0;1056.0;653.0;796.0;753.0;796.0;1113.0;1013.0;796.0;1213.0;1113.0;1013.0;1449.0;796.0;653.0;653.0;1506.0;796.0;1663.0;820.0 2 79.0549:[C](=[C][C]([C])[C])[C];81.0694:[C][C][C]([C])[C]=[C];83.085:[C][C][C]([C])[C]=[C];85.065:[C]([C])[C]([C])O[C];93.07:[C]([C][C]([C])[C]=[C])[C];95.0858:[C]([C][C]([C])[C]=[C])[C];100.0756:[C]1[C][C][N][C]1[C][O];107.0858:[C]([C][C]([C])[C]=[C])[C][C];108.0903:[C]([C][C]([C])[C]=[C])[C][C];109.1015:[C]([C][C]([C])[C]=[C])[C][C];111.0813:[C][C][C]([C])[C]=[C][C]=O;121.0642:[C]([C][C]([C])[C]=[C][C]=O)[C];121.1008:[C]([C])[C][C][C][C]([C])[C]=[C];123.116:[C]([C])[C][C][C][C]([C])[C]=[C];125.0966:[C]([C][C]([C])[C]=[C])[C]O[C];128.0621:[C]1[C][C][N][C]1C(=O)O[C];129.0715:[C]1[C][C][N][C]1C(=O)O[C];134.1034:[C]([C][C])[C][C][C][C]([C])[C]=[C];135.1172:[C]([C][C])[C][C][C][C]([C])[C]=[C];141.0699:[C]1[C][C][N][C]1C(=O)O[C][C];143.0858:[C]1[C][C][N][C]1C(=O)O[C][C];146.1047:[C]([C][C][C]O[C]=O)[C]O[C];149.0968:[C]([C])[C][C][C][C]([C])[C]=[C][C]=O;152.1071:[C]1[C][C]N([C]1)C([C]=[C][C][C])=O;155.0836:[C]1[C][C][N][C]1C(=O)O[C][C][C];156.0944:[C]1[C][C][N][C]1C(=O)O[C][C][C];157.1018:[C]1[C][C][N][C]1C(=O)O[C][C][C];160.1213:[C]([C][C][C]O[C]=O)[C]([C])O[C];163.1109:[C]([C][C])[C][C][C][C]([C])[C]=[C][C]=O;168.094:[C]1[C][C][N][C]1C(=O)O[C][C]([C])[C];169.1004:[C]1[C][C][N][C]1C(=O)O[C][C]([C])[C];171.1167:[C]1[C][C][N][C]1C(=O)O[C][C]([C])[C];177.1261:[C]1[C][C]N([C]1[C]=O)[C][C]=[C][C]([C])[C];180.1383:[C]1[C][C]N([C]1)C([C]=[C][C]([C])[C][C])=O;182.1087:[C]([C])[C]([C])[C]OC([C]1[C][C][C][N]1)=O;183.1163:[C]([C])[C]([C])[C]OC([C]1[C][C][C][N]1)=O;185.0984:[C]1[C][C]N([C]1C(=O)O[C][C][C])[C]=O;185.1332:[C]([C])[C]([C])[C]OC([C]1[C][C][C][N]1)=O;186.1383:[C]([C])[C][C][C]([C])[C]OC([C][N][C])=O;189.1266:[C]1[C][C]N([C]1)C([C]=[C][C]([C])[C][C][C])=O;194.1063:[C]1[C][C]N([C]1[C]=O)C([C]=[C][C]([C])[C])=O;195.1158:[C]1[C][C]N([C]1[C]=O)C([C]=[C][C]([C])[C])=O;196.1236:[C]([C])[C][C]([C])[C]OC([C]1[C][C][C][N]1)=O;197.1303:[C]([C])[C][C]([C])[C]OC([C]1[C][C][C][N]1)=O;198.1401:[C]([C])[C][C]([C])[C]OC([C]1[C][C][C][N]1)=O;199.1487:[C]([C])[C][C]([C])[C]OC([C]1[C][C][C][N]1)=O;200.1515:[C]([C])[C]([C])[C]([C][C][C][C]O[C])O[C]=O;206.1542:[C]1[C][C]N([C]1)C([C]=[C][C]([C])[C][C][C][C])=O;208.1757:[C]([C][C][C][C][C])[C]([C][C][C]([C])[C]=[C])O[C];209.132:[C]1[C][C]N([C]1[C]=O)C([C]=[C][C]([C])[C][C])=O;210.1382:[C]([C])[C][C][C]([C])[C]OC([C]1[C][C][C][N]1)=O;211.1474:[C]([C])[C][C][C]([C])[C]OC([C]1[C][C][C][N]1)=O;212.1533:[C]([C])[C][C][C]([C])[C]OC([C]1[C][C][C][N]1)=O;213.1637:[C]([C])[C][C][C]([C])[C]OC([C]1[C][C][C][N]1)=O;214.1667:[C]([C])[C][C]([C])[C]([C][C][C][C]O[C])O[C]=O;223.145:[C]1[C][C]N([C]1)C([C]=[C][C]([C])[C][C][C]O[C])=O;225.1642:[C]([C])[C][C][C]([C])[C]([C])OC([C]1[C][C][C][N]1)=O;226.1655:[C]([C][C][C][O])[C]([C][C][C]([C])[C]=[C][C]=O)O[C];227.1429:[C]([C][C][C]OC([C]1[C][C][C][N]1)=O)[C]([C])O[C];227.1787:[C]([C])[C][C][C]([C])[C]([C])OC([C]1[C][C][C][N]1)=O;229.1583:[C]([C][C][C]OC([C]1[C][C][C][N]1)=O)[C]([C])O[C];234.1902:[C]([C][C])[C][C][C][C]([C])[C]=[C]C(N1[C][C][C][C]1)=O;239.1801:[C]([C])[C][C][C]([C])[C]([C][C])OC([C]1[C][C][C][N]1)=O;241.1582:[C]([C])[C][C][C]([C])[C]OC([C]1[C][C][C]N1[C]=O)=O;241.1962:[C]([C])[C][C][C]([C])[C]([C][C])OC([C]1[C][C][C][N]1)=O;255.17:[C]([C])[C][C][C]([C])[C]([C])OC([C]1[C][C][C]N1[C]=O)=O;263.1797:[C]([C])[C][C][C]([C])[C]([C][C][C][C])OC([C]1[C][C][C][N]1)=O;293.2275:[C]([C])[C][C][C]([C])[C]([C][C][C][C][C][C])OC([C]1[C][C][C][N]1)=O;295.206:[C]([C])[C][C][C]([C])[C]([C][C])OC([C]1[C][C][C]N1C([C]=[C])=O)=O;295.2439:[C]([C])[C][C][C]([C])[C]([C][C][C][C][C][C])OC([C]1[C][C][C][N]1)=O;319.243:[C]([C])[C][C][C]([C])[C]([C][C][C][C][C][C][C][C])OC([C]1[C][C][C][N]1)=O;320.2438:[C]([C])[C][C][C]([C])[C]([C][C][C][C][C][C][C][C])OC([C]1[C][C][C][N]1)=O;336.2708:[C]([C])[C][C][C]([C])[C]([C][C][C][C]([C][C][C]([C])[C]=[C])O[C])OC([C][C])=O;337.2532:[C]([C])[C][C][C]([C])[C]([C][C])OC([C]1[C][C][C]N1C([C]=[C][C]([C])[C])=O)=O;338.2559:[C]([C])[C][C][C]([C])[C]([C][C][C][C]([C][C][C]([C])[C]=[C][C]=O)O[C])O[C]=O;339.2588:[C]([C])[C][C][C]([C])[C]([C][C][C][C]([C][C][C]([C])[C]=[C][C]=O)O[C])O[C]=O;354.2794:[C]([C])[C][C][C]([C])[C]([C][C][C][C]([C][C][C]([C])[C]=[C][C]=O)O[C])OC([C])=O;355.2825:[C]([C])[C][C][C]([C])[C]([C][C][C][C]([C][C])O[C])OC([C]1[C][C][C]N1[C]=O)=O;373.2943:[C]([C])[C][C][C]([C])[C][C][C][C][C]([C][C][C]([C])[C]=[C][C]N1[C][C][C][C]1[C]=O)O[C];390.2989:[C]([C])[C][C][C]([C])[C][C][C][C][C]([C][C][C]([C])[C]=[C]C(N1[C][C][C][C]1[C]=O)=O)O[C] 407.3035587920001 CNP0072654 C24H41NO4 79.0549:[C6H8-H]+;81.0694:[C6H10-H]+;83.085:[C6H10]+H+;85.065:[C5H10O-H]+;93.07:[C7H10-H]+;95.0858:[C7H10]+H+;100.0756:[C5H7NO+2H]+H+;107.0858:[C8H12-H]+;108.0903:[C8H12]+;109.1015:[C8H12]+H+;111.0813:[C7H10O]+H+;121.0642:[C8H9O]+;121.1008:[C9H14-H]+;123.116:[C9H14]+H+;125.0966:[C8H14O-H]+;128.0621:[C6H8NO2+H]+H+;129.0715:[C6H8NO2+2H]+H+;134.1034:[C10H16-2H]+;135.1172:[C10H16-H]+;141.0699:[C7H10NO2]+H+;143.0858:[C7H10NO2+2H]+H+;146.1047:[C7H11O3+2H]+H+;149.0968:[C10H14O-H]+;152.1071:[C9H13NO]+H+;155.0836:[C8H12NO2]+H+;156.0944:[C8H12NO2+H]+H+;157.1018:[C8H12NO2+2H]+H+;160.1213:[C8H13O3+2H]+H+;163.1109:[C11H15O]+;168.094:[C9H14NO2]+;169.1004:[C9H14NO2]+H+;171.1167:[C9H14NO2+2H]+H+;177.1261:[C11H15NO]+;180.1383:[C11H17NO]+H+;182.1087:[C10H16NO2]+;183.1163:[C10H16NO2]+H+;185.0984:[C9H12NO3+2H]+H+;185.1332:[C10H16NO2+2H]+H+;186.1383:[C10H17NO2+2H]+H+;189.1266:[C12H17NO-2H]+;194.1063:[C11H15NO2]+H+;195.1158:[C11H15NO2+H]+H+;196.1236:[C11H18NO2]+;197.1303:[C11H18NO2]+H+;198.1401:[C11H18NO2+H]+H+;199.1487:[C11H18NO2+2H]+H+;200.1515:[C11H19O3]+H+;206.1542:[C13H19NO]+H+;208.1757:[C14H25O-H]+;209.132:[C12H17NO2+H]+H+;210.1382:[C12H21NO2-H]+;211.1474:[C12H21NO2]+;212.1533:[C12H21NO2]+H+;213.1637:[C12H21NO2+H]+H+;214.1667:[C12H21O3]+H+;223.145:[C13H21NO2]+;225.1642:[C13H23NO2]+;226.1655:[C13H21O3]+H+;227.1429:[C12H20NO3]+H+;227.1787:[C13H23NO2+H]+H+;229.1583:[C12H20NO3+2H]+H+;234.1902:[C15H23NO]+H+;239.1801:[C14H25NO2]+;241.1582:[C13H21NO3+H]+H+;241.1962:[C14H25NO2+H]+H+;255.17:[C14H23NO3+H]+H+;263.1797:[C16H26NO2-H]+;293.2275:[C18H30NO2]+H+;295.206:[C17H27NO3+H]+H+;295.2439:[C18H30NO2+2H]+H+;319.243:[C20H34NO2-H]+;320.2438:[C20H34NO2]+;336.2708:[C21H37O3-H]+;337.2532:[C20H33NO3+H]+H+;338.2559:[C20H34O4]+;339.2588:[C20H34O4]+H+;354.2794:[C21H35O4+2H]+H+;355.2825:[C20H35NO4+H]+H+;373.2943:[C24H41NO2-2H]+;390.2989:[C24H41NO3-H]+ UHFFFAOYSA BWNYFNVEJYUZSV 557.2858325031059 79.0549_20.0;81.0694_21.6;83.085_6.7;85.065_15.8;93.07_51.6;95.0858_26.6;100.0756_84.9;107.0858_64.9;108.0903_8.5;109.1015_41.6;111.0813_7.7;121.0642_9.2;121.1008_20.0;123.116_14.0;125.0966_6.8;128.0621_7.3;129.0715_10.3;134.1034_8.3;135.1172_18.3;141.0699_11.0;143.0858_38.3;146.1047_15.5;149.0968_13.2;152.1071_8.2;155.0836_9.2;156.0944_8.7;157.1018_54.9;160.1213_7.0;163.1109_26.6;168.094_7.7;169.1004_30.0;171.1167_43.3;177.1261_14.7;180.1383_9.3;182.1087_9.3;183.1163_33.3;185.0984_9.5;185.1332_45.0;186.1383_8.5;189.1266_14.7;194.1063_8.8;195.1158_12.2;196.1236_8.5;197.1303_9.3;198.1401_7.0;199.1487_41.6;200.1515_8.5;206.1542_11.0;208.1757_6.8;209.132_53.3;210.1382_7.3;211.1474_12.2;212.1533_8.8;213.1637_71.6;214.1667_10.0;223.145_20.0;225.1642_28.3;226.1655_7.3;227.1429_36.6;227.1787_26.6;229.1583_15.5;234.1902_6.7;239.1801_18.3;241.1582_12.7;241.1962_28.3;255.17_7.2;263.1797_9.0;293.2275_7.7;295.206_8.8;295.2439_13.7;319.243_94.9;320.2438_31.6;336.2708_14.8;337.2532_266.4;338.2559_56.6;339.2588_11.8;354.2794_999.0;355.2825_233.1;373.2943_59.9;390.2989_10.3 80 119 690 690_CNP0072654 1.0 0.9961484827169976 InChI=1S/C24H41NO4/c1-5-14-23-18(2)19(3)24(29-23)16-13-11-9-7-6-8-10-12-15-22(28)21(17-26)25-20(4)27/h21,26H,5-17H2,1-4H3,(H,25,27) 1803.0;1455.0;796.0;696.0;1803.0;1703.0;1803.0;1455.0;1355.0;796.0;1161.0;2034.0;796.0;1803.0;1703.0;796.0;796.0;896.0;1161.0;2034.0;1903.0;1803.0;696.0;896.0;1161.0;2034.0;796.0;1803.0;696.0;796.0;896.0;1061.0;1161.0;2034.0;796.0;696.0;696.0;896.0;1061.0;348.0;1161.0;2034.0;796.0;348.0;696.0;696.0;448.0;896.0;1061.0;348.0;1161.0;2034.0;896.0;796.0;696.0;696.0;796.0;896.0;1061.0;348.0;1161.0;448.0;348.0;796.0;696.0;696.0;796.0;896.0;1161.0;796.0;696.0;448.0;896.0;348.0;448.0;696.0;448.0;796.0;896.0;448.0;1815.0;1815.0;1703.0;2168.0;1715.0;653.0;753.0;1161.0;1455.0;1324.0;720.0;820.0;360.0 2 79.0549:c([C])([c][C])[c][C];81.0694:[C]([C])[C][c][c][C];83.085:[C]([C])[C][C][C][C];85.065:[C]([C])[C][C][C]=O;93.07:[C]([C])[c]c([C])[c][C];95.0858:[C]([C])[c]c([C])[c][C];107.0858:[C]([C])[C][c]c([C])[c][C];108.0903:[C]([C])[C][c]c([C])[c][C];109.1015:[C]([C])[C][c]c([C])[c][C];111.0813:[C][C][C][C][C][C][C]=O;117.0702:[C]([C])C([C]([C][O])[N])=O;119.0854:[C]([C])[C][c]c([C])c([C])[c];121.0642:[C]([C])c1c([C])c([C])[c]o1;121.1008:[C]([C])[C][C][c]c([C])[c][C];123.116:[C]([C])[C][C][C][C][c][c][C];125.0966:[C]([C][C][C][C][C][C]=O)[C];128.0621:[C]([C])C([C]N=C([C])[O])=O;129.0715:[C]([C])C([C]N=C([C])[O])=O;131.0863:[C]([C])[C]C([C]([C][O])[N])=O;133.101:[C]([C])[C][c]c([C])c([C])[c][C];134.1034:[C]([C])[C][C][C][c]c([C])[c][C];135.1172:[C]([C])[C][C][C][c]c([C])[c][C];141.0699:[C]([C])[C]C([C]N=C([C])[O])=O;143.0858:[C]([C])[C]C([C]N=C([C])[O])=O;145.1014:[C]([C])[C][C]C([C]([C][O])[N])=O;147.1167:[C]([C])[C][c]c([C])c([C])[c][C][C];149.0968:[C]([C])c1c([C])c([C])c([C][C])o1;149.1329:[C]([C])[C][C][C][C][c]c([C])[c][C];155.0836:[C]([C])[C][C]C([C]N=C([C])[O])=O;156.0944:[C]([C])[C][C]C([C]N=C([C])[O])=O;157.1018:[C]([C])[C][C]C([C]N=C([C])[O])=O;158.1065:[C]([C])[C][C][C]C([C]([C][O])[N])=O;159.1169:[C]([C])[C][C][C]C([C]([C][O])[N])=O;161.1325:[C]([C])[C][c]c([C])c([C])[c][C][C][C];163.1109:[C]([C])[C]c1c([C])c([C])c([C][C])o1;168.094:[C]([C])[C][C][C]C([C]N=C([C])[O])=O;169.1004:[C]([C])[C][C][C]C([C]N=C([C])[O])=O;171.1167:[C]([C])[C][C][C]C([C]N=C([C])[O])=O;172.1226:[C][C][C][C][C][C]C([C]([C][O])[N])=O;173.0938:[C]([C])[C]C([C]([C][O])N=C([C])[O])=O;173.1327:[C][C][C][C][C][C]C([C]([C][O])[N])=O;175.1481:[C]([C])[C][c]c([C])c([C])[c][C][C][C][C];177.1261:[C]([C])[C][C]c1c([C])c([C])c([C][C])o1;180.1383:[C]([C])[C]c1c([C])c([C])c([C][C][C])o1;182.1087:[C][C][C][C][C][C]C([C]N=C([C])[O])=O;183.1163:[C][C][C][C][C][C]C([C]N=C([C])[O])=O;185.0984:[C]([C])[C][C]C([C]([C][O])N=C([C])[O])=O;185.1332:[C][C][C][C][C][C]C([C]N=C([C])[O])=O;186.1383:[C]([C][C][C][C][C]C([C]([C][O])[N])=O)[C];187.1106:[C]([C])[C][C]C([C]([C][O])N=C([C])[O])=O;187.1472:[C]([C][C][C][C][C]C([C]([C][O])[N])=O)[C];189.1621:[C]([C])[C][c]c([C])c([C])[c][C][C][C][C][C];194.1063:[C]([C][C][C][C][C]C([C]N=C([C])[O])=O)[C];195.1158:[C]([C][C][C][C][C]C([C]N=C([C])[O])=O)[C];196.1236:[C]([C][C][C][C][C]C([C]N=C([C])[O])=O)[C];197.1303:[C]([C][C][C][C][C]C([C]N=C([C])[O])=O)[C];198.1401:[C]([C][C][C][C][C]C([C]N=C([C])[O])=O)[C];199.1487:[C]([C][C][C][C][C]C([C]N=C([C])[O])=O)[C];200.1515:[C]([C][C][C][C][C]C([C]([C][O])[N])=O)[C][C];201.1293:[C]([C])[C][C][C]C([C]([C][O])N=C([C])[O])=O;201.1645:[C]([C][C][C][C][C]C([C]([C][O])[N])=O)[C][C];206.1542:[C]([C])[C]c1c([C])c([C])c([C][C][C][C][C])o1;208.1757:[C]([C])[C]c1c([C])c([C])c([C][C][C][C][C])o1;209.132:[C]([C][C][C][C][C]C([C]N=C([C])[O])=O)[C][C];210.1382:[C]([C][C][C][C][C]C([C]N=C([C])[O])=O)[C][C];211.1474:[C]([C][C][C][C][C]C([C]N=C([C])[O])=O)[C][C];212.1533:[C]([C][C][C][C][C]C([C]N=C([C])[O])=O)[C][C];213.1637:[C]([C][C][C][C][C]C([C]N=C([C])[O])=O)[C][C];215.18:[C]([C][C][C][C][C]C([C]([C][O])[N])=O)[C][C][C];223.145:[C]([C][C][C][C][C]C([C]N=C([C])[O])=O)[C][C][C];225.1642:[C]([C][C][C][C][C]C([C]N=C([C])[O])=O)[C][C][C];227.1429:[C]([C][C][C][C][C]C([C]([C][O])N=C([C])[O])=O)[C];227.1787:[C]([C][C][C][C][C]C([C]N=C([C])[O])=O)[C][C][C];229.1583:[C]([C][C][C][C][C]C([C]([C][O])N=C([C])[O])=O)[C];234.1902:[C]([C])[C]c1c([C])c([C])c([C][C][C][C][C][C][C])o1;239.1801:[C]([C][C][C][C][C]C([C]N=C([C])[O])=O)[C][C][C][C];241.1582:[C]([C][C][C][C][C]C([C]([C][O])N=C([C])[O])=O)[C][C];241.1962:[C]([C][C][C][C][C]C([C]N=C([C])[O])=O)[C][C][C][C];246.1846:[C]([C][C][C][C])[C][C][C][C]c1c([C])c([C])c([C][C])o1;255.17:[C]([C][C][C][C][C]C([C]([C][O])N=C([C])[O])=O)[C][C][C];263.1797:[C]([C][C][C][C][C]C([C]([C])N=C([C])[O])=O)[C][C][C][C][c];293.2275:[C]([C][C][C][C][C]C([C]([C])N=C([C])[O])=O)[C][C][C][C][c][c][C];295.206:[C]([C][C][C][C][C]C([C]([C][O])N=C([C])[O])=O)[C][C][C][C][c][c];295.2439:[C]([C][C][C][C][C]C([C]([C][O])[N])=O)[C][C][C][C][c]c([C])[c][C];319.243:[C]([C][C][C][C][C]C([C]([C])N=C([C])[O])=O)[C][C][C][C][c]c([C])[c][C];320.2438:[C]([C][C][C][C][C]C([C][C][O])=O)[C][C][C][C]c1c([C])c([C])c([C])o1;336.2708:[C]([C][C][C][C][C]C([C][C][O])=O)[C][C][C][C]c1c([C])c([C])c([C][C])o1;337.2532:[C]([C][C][C][C][C]C([C]([C][O])[N])=O)[C][C][C][C]c1c([C])c([C])c([C])o1;338.2559:[C]([C][C][C][C][C]C([C]([C][O])N=C([C])[O])=O)[C][C][C][C][c]c([C])[c][C];355.2825:[C]([C])[C][c]o[c][C][C][C][C][C][C][C][C][C][C]C([C]([C][O])N=C([C])[O])=O;372.2904:[C]([C])[C]c1c([C])c([C])c([C][C][C][C][C][C][C][C][C][C]C([C]([C])N=[C][C])=O)o1;373.2943:[C]([C])[C]c1c([C])c([C])c([C][C][C][C][C][C][C][C][C][C]C([C]([C])N=[C][C])=O)o1;390.2989:[C]([C])[C]c1c([C])c([C])c([C][C][C][C][C][C][C][C][C][C]C([C]([C])N=C([C])[O])=O)o1 407.303558792 CNP0315214 C24H41NO4 79.0549:[C6H8-H]+;81.0694:[C6H10-H]+;83.085:[C6H12-H]+;85.065:[C5H8O]+H+;93.07:[C7H10-H]+;95.0858:[C7H10]+H+;107.0858:[C8H12-H]+;108.0903:[C8H13-H]+;109.1015:[C8H13]+;111.0813:[C7H12O-H]+;117.0702:[C5H8NO2+2H]+H+;119.0854:[C9H13-2H]+;121.0642:[C8H10O-H]+;121.1008:[C9H14-H]+;123.116:[C9H15]+;125.0966:[C8H14O-H]+;128.0621:[C6H8NO2+H]+H+;129.0715:[C6H8NO2+2H]+H+;131.0863:[C6H10NO2+2H]+H+;133.101:[C10H15-2H]+;134.1034:[C10H16-2H]+;135.1172:[C10H16-H]+;141.0699:[C7H10NO2]+H+;143.0858:[C7H10NO2+2H]+H+;145.1014:[C7H12NO2+2H]+H+;147.1167:[C11H17-2H]+;149.0968:[C10H14O-H]+;149.1329:[C11H18-H]+;155.0836:[C8H12NO2]+H+;156.0944:[C8H12NO2+H]+H+;157.1018:[C8H12NO2+2H]+H+;158.1065:[C8H14NO2+H]+H+;159.1169:[C8H14NO2+2H]+H+;161.1325:[C12H19-2H]+;163.1109:[C11H16O-H]+;168.094:[C9H14NO2]+;169.1004:[C9H14NO2]+H+;171.1167:[C9H14NO2+2H]+H+;172.1226:[C9H16NO2+H]+H+;173.0938:[C8H14NO3]+H+;173.1327:[C9H16NO2+2H]+H+;175.1481:[C13H21-2H]+;177.1261:[C12H18O-H]+;180.1383:[C12H19O]+H+;182.1087:[C10H16NO2]+;183.1163:[C10H16NO2]+H+;185.0984:[C9H16NO3-H]+;185.1332:[C10H16NO2+2H]+H+;186.1383:[C10H18NO2+H]+H+;187.1106:[C9H16NO3]+H+;187.1472:[C10H18NO2+2H]+H+;189.1621:[C14H23-2H]+;194.1063:[C11H18NO2-2H]+;195.1158:[C11H18NO2-H]+;196.1236:[C11H18NO2]+;197.1303:[C11H18NO2]+H+;198.1401:[C11H18NO2+H]+H+;199.1487:[C11H18NO2+2H]+H+;200.1515:[C11H20NO2+H]+H+;201.1293:[C10H18NO3]+H+;201.1645:[C11H20NO2+2H]+H+;206.1542:[C14H23O-H]+;208.1757:[C14H23O]+H+;209.132:[C12H20NO2-H]+;210.1382:[C12H20NO2]+;211.1474:[C12H20NO2]+H+;212.1533:[C12H20NO2+H]+H+;213.1637:[C12H20NO2+2H]+H+;215.18:[C12H22NO2+2H]+H+;223.145:[C13H22NO2-H]+;225.1642:[C13H22NO2]+H+;227.1429:[C12H22NO3-H]+;227.1787:[C13H22NO2+2H]+H+;229.1583:[C12H22NO3]+H+;234.1902:[C16H27O-H]+;239.1801:[C14H25NO2]+;241.1582:[C13H24NO3-H]+;241.1962:[C14H25NO2+H]+H+;246.1846:[C17H28O-2H]+;255.17:[C14H26NO3-H]+;263.1797:[C16H26NO2-H]+;293.2275:[C18H29NO2+H]+H+;295.206:[C17H28NO3]+H+;295.2439:[C18H30NO2+2H]+H+;319.243:[C20H32NO2]+H+;320.2438:[C20H32O3]+;336.2708:[C21H34O3+H]+H+;337.2532:[C20H32NO3+2H]+H+;338.2559:[C20H34NO3+H]+H+;355.2825:[C20H35NO4+H]+H+;372.2904:[C24H37NO2]+H+;373.2943:[C24H37NO2+H]+H+;390.2989:[C24H39NO3]+H+ UHFFFAOYSA YPJUZEMVAYYXAV 555.1394364876478 79.0549_20.0;81.0694_21.6;83.085_6.7;85.065_15.8;93.07_51.6;95.0858_26.6;107.0858_64.9;108.0903_8.5;109.1015_41.6;111.0813_7.7;117.0702_11.0;119.0854_74.9;121.0642_9.2;121.1008_20.0;123.116_14.0;125.0966_6.8;128.0621_7.3;129.0715_10.3;131.0863_38.3;133.101_45.0;134.1034_8.3;135.1172_18.3;141.0699_11.0;143.0858_38.3;145.1014_59.9;147.1167_53.3;149.0968_13.2;149.1329_16.3;155.0836_9.2;156.0944_8.7;157.1018_54.9;158.1065_11.3;159.1169_63.3;161.1325_38.3;163.1109_26.6;168.094_7.7;169.1004_30.0;171.1167_43.3;172.1226_13.5;173.0938_7.5;173.1327_25.0;175.1481_23.3;177.1261_14.7;180.1383_9.3;182.1087_9.3;183.1163_33.3;185.0984_9.5;185.1332_45.0;186.1383_8.5;187.1106_9.0;187.1472_14.5;189.1621_7.2;194.1063_8.8;195.1158_12.2;196.1236_8.5;197.1303_9.3;198.1401_7.0;199.1487_41.6;200.1515_8.5;201.1293_8.5;201.1645_9.5;206.1542_11.0;208.1757_6.8;209.132_53.3;210.1382_7.3;211.1474_12.2;212.1533_8.8;213.1637_71.6;215.18_7.0;223.145_20.0;225.1642_28.3;227.1429_36.6;227.1787_26.6;229.1583_15.5;234.1902_6.7;239.1801_18.3;241.1582_12.7;241.1962_28.3;246.1846_8.8;255.17_7.2;263.1797_9.0;293.2275_7.7;295.206_8.8;295.2439_13.7;319.243_94.9;320.2438_31.6;336.2708_14.8;337.2532_266.4;338.2559_56.6;355.2825_233.1;372.2904_216.5;373.2943_59.9;390.2989_10.3 93 119 690 690_CNP0315214 0.9883199395705413 0.925019473889209 InChI=1S/C24H41NO4/c1-10-11-21(26-6)15-22(27-7)16-23(28-8)17-24(29-9)19(3)14-18(2)12-13-20(4)25-5/h10,12,14,20-24H,1,11,13,15-17H2,2-4,6-9H3 796.0;696.0;653.0;348.0;448.0;796.0;696.0;348.0;448.0;348.0;708.0;896.0;448.0;753.0;653.0;808.0;696.0;796.0;696.0;1238.0;1438.0;708.0;808.0;348.0;448.0;908.0;796.0;908.0;696.0;808.0;908.0;448.0;348.0;348.0;908.0;448.0;753.0;708.0;696.0;653.0;896.0 2 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407.303558792 CNP0338405 C24H41NO4 79.0549:[C6H8-H]+;81.0694:[C6H8]+H+;83.085:[C6H10]+H+;85.065:[C5H9O]+;93.07:[C7H10-H]+;95.0858:[C7H10]+H+;108.0903:[C7H10N]+;111.0813:[C7H11O]+;121.1008:[C9H14-H]+;123.116:[C9H14]+H+;125.0966:[C8H12O]+H+;134.1034:[C9H11N]+H+;158.1065:[C11H14N-2H]+;160.1213:[C8H16O3]+;172.1226:[C12H16N-2H]+;175.1481:[C12H16N]+H+;177.1261:[C11H15NO]+;180.1383:[C12H20O]+;189.1266:[C12H17NO-2H]+;200.1515:[C11H21O3-H]+;206.1542:[C13H20NO]+;208.1757:[C13H20NO+H]+H+;212.1533:[C12H22O3-2H]+;214.1667:[C12H23O3-H]+;226.1655:[C13H23O3-H]+;234.1902:[C12H24O4+H]+H+;239.1801:[C14H24NO2]+H+;241.1962:[C14H24NO2+2H]+H+;244.1682:[C13H24O4]+;246.1846:[C13H24O4+H]+H+;260.1992:[C14H27O4]+H+;263.1797:[C16H26NO2-H]+;293.2275:[C18H28NO2+2H]+H+;295.206:[C17H27NO3+H]+H+;320.2438:[C20H33O3-H]+;337.2532:[C20H32NO3+2H]+H+;338.2559:[C20H35O4-H]+;339.2588:[C20H35O4]+;354.2794:[C21H37O4]+H+;355.2825:[C21H37O4+H]+H+;356.2881:[C21H38O4+H]+H+ UHFFFAOYSA HLKNQLQCOZENND 515.5002475879329 79.0549_20.0;81.0694_21.6;83.085_6.7;85.065_15.8;93.07_51.6;95.0858_26.6;108.0903_8.5;111.0813_7.7;121.1008_20.0;123.116_14.0;125.0966_6.8;134.1034_8.3;158.1065_11.3;160.1213_7.0;172.1226_13.5;175.1481_23.3;177.1261_14.7;180.1383_9.3;189.1266_14.7;200.1515_8.5;206.1542_11.0;208.1757_6.8;212.1533_8.8;214.1667_10.0;226.1655_7.3;234.1902_6.7;239.1801_18.3;241.1962_28.3;244.1682_11.5;246.1846_8.8;260.1992_10.0;263.1797_9.0;293.2275_7.7;295.206_8.8;320.2438_31.6;337.2532_266.4;338.2559_56.6;339.2588_11.8;354.2794_999.0;355.2825_233.1;356.2881_28.3 41 119 690 690_CNP0338405 0.975191417737422 0.8838080747509659 InChI=1S/C22H38N4O3/c1-24-17(7-8-20(28)25-12-9-18(27)10-13-25)15-23-22(29)21-19(24)11-14-26(21)16-5-3-2-4-6-16/h16-19,21,27H,2-15H2,1H3,(H,23,29)/p+1 305.0;710.0;305.0;1449.0;1349.0;1015.0;1201.0;1349.0;1349.0;348.0;348.0;1201.0;448.0;348.0;1201.0;1013.0;448.0;348.0;348.0;448.0;1158.0;1278.0;1158.0;753.0;653.0;753.0;1506.0;1070.0;970.0;918.0;710.0;610.0;710.0;1158.0;1814.0;1113.0;1158.0;1058.0;958.0;753.0;653.0;653.0;753.0;1506.0;970.0;1070.0;1013.0;915.0;710.0;610.0;610.0;710.0;1349.0;710.0;653.0;1449.0;653.0;753.0;708.0;1349.0;1115.0;1449.0;1158.0;808.0;753.0;808.0;1223.0;1001.0;1423.0;1113.0;1213.0;1101.0;753.0;1306.0;1406.0;720.0;820.0;360.0 2 83.085:[C]1[C][C][C][C][C]1;85.065:[C][C][C]([C][C])[O];100.0756:[C]1[C][C]([C][C][N]1)[O];108.0903:[C]([C])[C]N1[C][C][C][C]1;111.0813:[C]1[C][C]([C]N1[C])[N][C];114.0905:[C]([C][C]([C])[N][C])[C]=O;117.0702:[C]([C][C][O])[N]C([C])=O;123.116:[C]([C])[C]([C])N1[C][C][C][C]1;125.0966:[C]1[C][C]([C]N1[C][C])[N][C];128.0621:[C]1[C][C]([C][C]N1[C]=O)[O];129.0715:[C]1[C][C]([C][C]N1[C]=O)[O];131.0863:[C]([C][C]([C])[O])[N]C([C])=O;141.0699:[C]1[C][C]([C][C]N1C([C])=O)[O];143.0858:[C]1[C][C]([C][C]N1C([C])=O)[O];145.1014:[C]([C])C([N][C][C][C]([C])[O])=O;152.1071:[C]([C][C])C(N1[C][C][C][C][C]1)=O;155.0836:[C]([C])C(N1[C][C][C]([C][C]1)[O])=O;156.0944:[C]([C])C(N1[C][C][C]([C][C]1)[O])=O;157.1018:[C]([C])C(N1[C][C][C]([C][C]1)[O])=O;158.1065:[C]([C])C(N1[C][C][C]([C][C]1)[O])=O;159.1169:[C]([C][C]([C][N+]=[C][O])[N][C])[C]=O;160.1213:[C]1[C][C][C][C]([C]1)N2[C][C][C][C]2[C];163.1109:[C]1[C][C][C][C]([C]1)N2[C][C][C]([C]2)[N];168.094:[C]([C][C])C(N1[C][C][C]([C][C]1)[O])=O;169.1004:[C]([C][C])C(N1[C][C][C]([C][C]1)[O])=O;171.1167:[C]([C][C])C(N1[C][C][C]([C][C]1)[O])=O;172.1226:[C]([C][C][C])C(N([C])[C][C][C][O])=O;175.1124:[C]1[C][C][C][C]([C]1)N2[C][C][C][C]2[C]=[N+];177.1261:[C]1[C][C][C][C]([C]1)N2[C][C][C][C]2[C]=[N+];180.1383:[C]1[C][C][C][C]([C]1)N2[C][C][C][C]2[C][O];182.1087:[C]([C][C][C])C(N1[C][C][C]([C][C]1)[O])=O;183.1163:[C]([C][C][C])C(N1[C][C][C]([C][C]1)[O])=O;185.1332:[C]([C][C][C])C(N1[C][C][C]([C][C]1)[O])=O;186.1383:[C]([C][C][N])C(N1[C][C][C]([C][C]1)[O])=O;187.1472:[C]([C][C][C][N+])C(N([C])[C][C][C][O])=O;189.1266:[C]1[C][C][C][C]([C]1)N2[C][C][C][C]2[C]=[N+][C];194.1063:[C]([C][C]1[C][N+]=C([C][C]([C])N1[C])[O])[C]=O;195.1158:[C]([C][C]1[C][N+]=C([C][C]([C])N1[C])[O])[C]=O;196.1236:[C]([C][C]1[C][N+]=C([C][C]([C])N1[C])[O])[C]=O;197.1303:[C]([C][C][N][C])C(N1[C][C][C]([C][C]1)[O])=O;198.1401:[C]([C][C][N][C])C(N1[C][C][C]([C][C]1)[O])=O;199.1487:[C]([C][C][N][C])C(N1[C][C][C]([C][C]1)[O])=O;200.1515:[C]([C][C][N][C])C(N1[C][C][C]([C][C]1)[O])=O;201.1645:[C]([C][C]([C])[N][C])C(N([C])[C][C][C][O])=O;206.1542:[C]1[C][C][C][C]([C]1)N2[C][C][C]([C]2[C]=[N+])[N][C];208.1757:[C]1[C][C][C][C]([C]1)N2[C][C][C]([C]2[C]=[N+])[N][C];209.132:[C]([C][C][C][N+]=[C][O])C(N1[C][C][C][C][C]1)=O;210.1382:[C]([C][C]1[C][N+]=C([C][C]([C][C])N1[C])[O])[C]=O;211.1474:[C]([C][C]([C])[N][C])C(N1[C][C][C]([C][C]1)[O])=O;212.1533:[C]([C][C]([C])[N][C])C(N1[C][C][C]([C][C]1)[O])=O;213.1637:[C]([C][C]([C])[N][C])C(N1[C][C][C]([C][C]1)[O])=O;214.1667:[C]([C][C]([C])[N][C])C(N1[C][C][C]([C][C]1)[O])=O;225.1642:[C]([C][C]([C])N([C])[C])C(N1[C][C][C]([C][C]1)[O])=O;226.1655:[C]([C][C]1[C][N+]=C([C]2[C]([C][C][N]2)N1[C])[O])[C]=O;227.1429:[C]([C][C][C][N+]=[C][O])C(N1[C][C][C]([C][C]1)[O])=O;227.1787:[C]([C][C]([C])N([C])[C])C(N1[C][C][C]([C][C]1)[O])=O;228.1442:[C]([C][C][C][N+]=[C][O])C(N1[C][C][C]([C][C]1)[O])=O;229.1583:[C]([C][C][C][N+]=[C][O])C(N1[C][C][C]([C][C]1)[O])=O;234.1902:[C]1[C][C][C][C]([C]1)N2[C][C][C]3[C]2[C]=[N+][C][C]N3[C];239.1801:[C]([C][C]([C])N([C])[C][C])C(N1[C][C][C]([C][C]1)[O])=O;241.1582:[C]([C][C]1[C][N+]=C([C]2[C]([C][C][N]2)N1[C])[O])C([N])=O;241.1962:[C]([C][C]([C])N([C])[C][C])C(N1[C][C][C]([C][C]1)[O])=O;244.1682:[C]([C][C]([C][N+]=[C][O])[N])C(N1[C][C][C]([C][C]1)[O])=O;246.1846:[C]1[C][C][C][C]([C]1)N2[C][C][C]3[C]2[C]=[N+][C][C]([C])N3[C];255.17:[C]([C][C]([C][N+]=[C][O])[N][C])C(N1[C][C][C]([C][C]1)[O])=O;260.1992:[C]1[C][C][C][C]([C]1)N2[C][C][C]3[C]2[C]=[N+][C][C]([C][C])N3[C];293.2275:[C]1[C][C][C][C]([C]1)N2[C][C][C]([C]2[C][O])N([C])[C]([C][C][C]=O)[C];295.206:[C]([C][C]1[C][N+]=C([C]2[C]([C][C][N]2)N1[C])[O])C(N([C][C])[C][C])=O;295.2439:[C]1[C][C][C][C]([C]1)N2[C][C][C]([C]2[C][O])N([C])[C]([C][C][C]=O)[C];319.243:[C]1[C][C][C][C]([C]1)N2[C][C][C]3[C]2[C]=[N+][C][C]([C][C]C([N][C])=O)N3[C];320.2438:[C]1[C][C][C][C]([C]1)N2[C][C][C]3[C]2[C]=[N+][C][C]([C][C]C([N][C])=O)N3[C];336.2708:[C]1[C][C][C][C]([C]1)N2[C][C][C]([C]2)[N][C][C][C]C(N3[C][C][C]([C][C]3)[O])=O;337.2532:[C]1[C][C][C][C]([C]1)N2[C][C][C]3[C]2C(=[N+][C][C]([C][C]C([N][C])=O)N3[C])[O];338.2559:[C]([C])[C][C]([C][C])[N][C]C(=[N+][C][C][C][C]C(N1[C][C][C]([C][C]1)[O])=O)[O];339.2588:[C]([C])[C][C]([C][C])[N][C]C(=[N+][C][C][C][C]C(N1[C][C][C]([C][C]1)[O])=O)[O];372.2904:[C]1[C][C][C][C]([C]1)N2[C][C][C]3[C]2[C]=[N+][C][C]([C][C]C(N4[C][C][C][C][C]4)=O)N3[C];373.2943:[C]1[C][C][C][C]([C]1)N2[C][C][C]3[C]2[C]=[N+][C][C]([C][C]C(N4[C][C][C][C][C]4)=O)N3[C];390.2989:[C]1[C][C][C][C]([C]1)N2[C][C][C]3[C]2C(=[N+][C][C]([C][C]C(N4[C][C][C][C][C]4)=O)N3[C])[O] 407.3016675280901 CNP0087609 C22H39N4O3+ 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UHFFFAOYSA DNJVLSHACAMOBK 492.5337187105593 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407.303558792 CNP0236684 C24H41NO4 79.0549:[C6H8-H]+;81.0694:[C6H8]+H+;83.085:[C6H8+2H]+H+;85.065:[C5H9O]+;91.0541:[C7H9-2H]+;93.07:[C7H10-H]+;95.0858:[C7H10]+H+;108.0903:[C7H9N]+H+;111.0813:[C7H10O]+H+;119.0854:[C9H12-H]+;121.1008:[C9H12]+H+;123.116:[C8H12N]+H+;125.0966:[C8H12O]+H+;134.1034:[C9H11N]+H+;149.0968:[C10H15O-2H]+;158.1065:[C11H14N-2H]+;160.1213:[C8H16O3]+;163.1109:[C11H16O-H]+;172.1226:[C12H16N-2H]+;175.1481:[C12H16N]+H+;177.1261:[C11H15NO]+;180.1383:[C12H18O+H]+H+;189.1266:[C12H17NO-2H]+;200.1515:[C11H21O3-H]+;206.1542:[C13H20NO]+;208.1757:[C13H20NO+H]+H+;212.1533:[C12H21O3-H]+;214.1667:[C12H23O3-H]+;226.1655:[C13H22O3]+;234.1902:[C12H24O4+H]+H+;239.1801:[C14H22NO2+2H]+H+;244.1682:[C13H24O4]+;246.1846:[C13H24O4+H]+H+;255.17:[C14H25O4-2H]+;260.1992:[C14H27O4]+H+;263.1797:[C16H26NO2-H]+;293.2275:[C18H28NO2+2H]+H+;295.206:[C17H27NO3+H]+H+;320.2438:[C20H32O3]+;337.2532:[C20H32NO3+2H]+H+;338.2559:[C20H35O4-H]+;339.2588:[C20H35O4]+;354.2794:[C21H36O4+H]+H+;355.2825:[C21H36O4+2H]+H+ UHFFFAOYSA BNWWMIVGZDLKTC 427.9030585435159 79.0549_20.0;81.0694_21.6;83.085_6.7;85.065_15.8;91.0541_15.7;93.07_51.6;95.0858_26.6;108.0903_8.5;111.0813_7.7;119.0854_74.9;121.1008_20.0;123.116_14.0;125.0966_6.8;134.1034_8.3;149.0968_13.2;158.1065_11.3;160.1213_7.0;163.1109_26.6;172.1226_13.5;175.1481_23.3;177.1261_14.7;180.1383_9.3;189.1266_14.7;200.1515_8.5;206.1542_11.0;208.1757_6.8;212.1533_8.8;214.1667_10.0;226.1655_7.3;234.1902_6.7;239.1801_18.3;244.1682_11.5;246.1846_8.8;255.17_7.2;260.1992_10.0;263.1797_9.0;293.2275_7.7;295.206_8.8;320.2438_31.6;337.2532_266.4;338.2559_56.6;339.2588_11.8;354.2794_999.0;355.2825_233.1 44 119 690 690_CNP0236684 0.8943199888671182 0.7603469027748501 InChI=1S/C24H41NO4/c1-10-11-21(26-6)15-22(27-7)16-23(28-8)17-24(29-9)19(3)14-18(2)12-13-20(4)25-5/h10,12-14,21-24H,1,5,11,15-17H2,2-4,6-9H3 753.0;653.0;853.0;348.0;1117.0;448.0;917.0;1017.0;348.0;448.0;348.0;708.0;896.0;448.0;753.0;653.0;712.0;808.0;696.0;796.0;696.0;1161.0;708.0;808.0;348.0;1160.0;448.0;908.0;796.0;908.0;696.0;972.0;753.0;908.0;448.0;348.0;712.0;908.0;853.0;708.0;696.0;753.0;896.0 2 79.0549:[C]([C]=[C][C])=[C][C];81.0694:[C]([C]=[C][C])=[C][C];83.085:[C]([C]=[C][C])=[C][C];85.065:[C](=[C])[C][C]O[C];91.0541:[C]([C]=C([C])[C])=[C][C];93.07:[C]([C]=C([C])[C])=[C][C];95.0858:[C]([C]=C([C])[C])=[C][C];108.0903:[C]([C]=[C][C])=C([C])N=[C];111.0813:[C](=[C])[C][C][C][C]O[C];119.0854:[C]([C]=C([C])[C]=[C][C])=[C][C];121.1008:[C]([C]=C([C])[C]=[C][C])=[C][C];123.116:[C]([C]=C([C])[C])=C([C])N=[C];125.0966:C([C])(=[C])[C]=C([C])[C]O[C];134.1034:[C]([C]=[C][C]=[C][C])=C([C])N=[C];149.0968:[C][C]=C([C])[C]=C([C])[C]([C])O[C];158.1065:[C]([C]=C([C])[C]=C([C])[C])=C([C])N=[C];160.1213:[C]([C][C]([C][C]O[C])O[C])O[C];163.1109:[C]([C]=C([C])[C]=C([C])[C]O[C])=[C][C];172.1226:[C]([C]=C([C])[C]=C([C])[C][C])=C([C])N=[C];175.1481:[C]([C]=C([C])[C]=C([C])[C][C])=C([C])N=[C];177.1261:[C]([C]=[C][C]=C([C])[C]O[C])=C([C])N=[C];180.1383:[C]([C]=C([C])[C]=C([C])[C]([C])O[C])=[C][C];189.1266:[C]([C]=[C][C]=C([C])[C]([C])O[C])=C([C])N=[C];200.1515:[C](=[C])[C][C]([C][C]([C][C]O[C])O[C])O[C];206.1542:[C]([C]=C([C])[C]=C([C])[C]([C])O[C])=C([C])N=[C];208.1757:[C]([C]=C([C])[C]=C([C])[C]([C])O[C])=C([C])N=[C];212.1533:C([C])(=[C])[C]([C][C]([C][C]([C])O[C])O[C])O[C];214.1667:[C](=[C])[C][C]([C][C]([C][C]([C])O[C])O[C])O[C];226.1655:[C](=[C])[C][C][C][C]([C][C]([C][C]O[C])O[C])O[C];234.1902:[C]([C])([C][C]([C][C]([C][C]O[C])O[C])O[C])O[C];239.1801:[C]([C]=C([C])[C]=C([C])[C]([C][C]O[C])O[C])=C([C])[N];244.1682:[C](=[C])[C][C]([C][C]([C][C]([C][C]O[C])O[C])O[C])[O];246.1846:[C](=[C])[C][C]([C][C]([C][C]([C][C]O[C])O[C])O[C])[O];260.1992:[C](=[C])[C][C]([C][C]([C][C]([C][C]O[C])O[C])O[C])O[C];263.1797:[C]([C]=C([C])[C]=C([C])[C]([C][C]([C])O[C])O[C])=C([C])N=[C];293.2275:[C]([C]=C([C])[C]=C([C])[C]([C][C]([C][C][C])O[C])O[C])=C([C])N=[C];295.206:[C]([C]=[C][C]=C([C])[C]([C][C]([C][C]O[C])O[C])O[C])=C([C])N=[C];320.2438:[C](=[C])[C][C][C][C]([C][C]([C][C](C([C])=[C]C([C])=[C][C])O[C])O[C])O[C];337.2532:[C]([C]=C([C])[C]=C([C])[C]([C][C]([C][C]([C][C])O[C])O[C])O[C])=C([C])N=[C];338.2559:[C](=[C])[C][C]([C][C]([C][C]([C][C](C([C])=[C]C([C])=[C])O[C])O[C])O[C])O[C];339.2588:[C](=[C])[C][C]([C][C]([C][C]([C][C](C([C])=[C]C([C])=[C])O[C])O[C])O[C])O[C];354.2794:[C](=[C])[C][C]([C][C]([C][C]([C][C](C([C])=[C]C([C])=[C][C])O[C])O[C])O[C])O[C];355.2825:[C]([C]=C([C])[C]=C([C])[C]([C][C]([C][C]([C][C]([C])O[C])O[C])O[C])O[C])=[C][C] 407.303558792 CNP0259882 C24H41NO4 79.0549:[C6H8-H]+;81.0694:[C6H8]+H+;83.085:[C6H8+2H]+H+;85.065:[C5H9O]+;91.0541:[C7H9-2H]+;93.07:[C7H9]+;95.0858:[C7H9+H]+H+;108.0903:[C7H10N]+;111.0813:[C7H11O]+;119.0854:[C9H12-H]+;121.1008:[C9H12]+H+;123.116:[C8H11N+H]+H+;125.0966:[C8H12O]+H+;134.1034:[C9H11N]+H+;149.0968:[C10H15O-2H]+;158.1065:[C11H14N-2H]+;160.1213:[C8H16O3]+;163.1109:[C11H16O-H]+;172.1226:[C12H16N-2H]+;175.1481:[C12H16N]+H+;177.1261:[C11H15NO]+;180.1383:[C12H18O+H]+H+;189.1266:[C12H17NO-2H]+;200.1515:[C11H21O3-H]+;206.1542:[C13H20NO]+;208.1757:[C13H20NO+H]+H+;212.1533:[C12H22O3-2H]+;214.1667:[C12H23O3-H]+;226.1655:[C13H23O3-H]+;234.1902:[C12H24O4+H]+H+;239.1801:[C14H22NO2+2H]+H+;244.1682:[C13H24O4]+;246.1846:[C13H24O4+H]+H+;260.1992:[C14H27O4]+H+;263.1797:[C16H26NO2-H]+;293.2275:[C18H28NO2+2H]+H+;295.206:[C17H27NO3+H]+H+;320.2438:[C20H32O3]+;337.2532:[C20H32NO3+2H]+H+;338.2559:[C20H35O4-H]+;339.2588:[C20H35O4]+;354.2794:[C21H36O4+H]+H+;355.2825:[C21H36O4+2H]+H+ UHFFFAOYSA TWZMSGCRVQUAAE 423.73055670404045 79.0549_20.0;81.0694_21.6;83.085_6.7;85.065_15.8;91.0541_15.7;93.07_51.6;95.0858_26.6;108.0903_8.5;111.0813_7.7;119.0854_74.9;121.1008_20.0;123.116_14.0;125.0966_6.8;134.1034_8.3;149.0968_13.2;158.1065_11.3;160.1213_7.0;163.1109_26.6;172.1226_13.5;175.1481_23.3;177.1261_14.7;180.1383_9.3;189.1266_14.7;200.1515_8.5;206.1542_11.0;208.1757_6.8;212.1533_8.8;214.1667_10.0;226.1655_7.3;234.1902_6.7;239.1801_18.3;244.1682_11.5;246.1846_8.8;260.1992_10.0;263.1797_9.0;293.2275_7.7;295.206_8.8;320.2438_31.6;337.2532_266.4;338.2559_56.6;339.2588_11.8;354.2794_999.0;355.2825_233.1 43 119 690 690_CNP0259882 0.8904838864362491 0.6608616211823448 InChI=1S/C25H37N5/c1-17-7-6-8-19-24(17,4)10-9-18(2)25(19,5)12-11-23(3)13-14-30-16-28-21-20(30)22(29-23)27-15-26-21/h15-16,18-19H,1,6-14H2,2-5H3,(H,26,27,29) 1492.0;1158.0;958.0;1244.0;1044.0;1044.0;2022.0;1244.0;796.0;696.0;696.0;1244.0;1921.0;796.0;696.0;1306.0;2022.0;1244.0;1144.0;796.0;696.0;1574.0;2022.0;1244.0;1406.0;1674.0;2022.0;1044.0;1244.0;1674.0;1306.0;1306.0;1306.0;696.0;796.0;958.0;1492.0;1574.0;796.0;1674.0;958.0;796.0 2 79.0549:C(=[C])([C])[C]([C])[C];81.0694:[C][C][C]([C])[C][C];83.085:[C][C][C]([C])[C][C];91.0541:[C]1[C][C][C][C]C1=[C];93.07:[C]1[C][C][C][C]C1=[C];95.0858:[C]([C])C(=[C])[C]([C])[C];105.0697:[C]1[C][C][C][C]([C])C1=[C];107.0858:[C]1[C][C][C][C]([C])C1=[C];108.0903:[C]1[C][C][C][C]([C])C1=[C];109.1015:[C]1[C][C][C][C]([C])C1=[C];119.0854:[C]1[C][C][C][C]([C][C])C1=[C];121.0642:[C]([C])n1[c]nc([c]1)n[c];121.1008:[C]1[C][C][C]C([C])([C])C1=[C];123.116:[C]1[C][C][C]C([C])([C])C1=[C];133.101:[C]1[C][C][C]([C]([C])C1=[C])[C][C];134.1034:[C]1[C][C][C]([C]([C])C1=[C])[C][C];135.1172:[C]1[C][C][C]C([C])([C][C])C1=[C];147.0805:[C]1[C][C]([C])[N][c]c2[c]n[c]n12;147.1167:[C]1[C][C][C]([C]([C])C1=[C])[C]([C])[C];149.0968:[C]1[C][C]([C])[N][c]c2[c]n[c]n12;149.1329:[C]1[C][C][C]([C]([C])C1=[C])[C]([C])[C];161.1325:[C]1[C][C]([C])C([C])([C])[C]C1([C])[C]=[C];163.1109:[C]1[C]C([C])([C])[N][c]c2[c]n[c]n12;173.0938:[C]([C][C][C])n1[c]nc2c1[c]n[c]n2;175.1124:[C][C]C1([C])[C][C]n2[c]n[c]c2[c][N]1;175.1481:[C]1[C][C][C]2C([C])([C][C][C][C]2[C])C1=[C];177.1261:[C]1[C]C([C])([C])[N][c]c2c([n])n[c]n12;187.1106:[C]([C][C]([C])[C])n1[c]nc2c1[c]n[c]n2;189.1621:[C]1[C][C][C]2C([C])([C][C][C]C2([C])[C])C1=[C];201.1293:[C]([C]C1([C])[C][C]n2[c]n[c]c2[c][N]1)[C][C];228.1442:[C]([C][C]([C])[C][C]n1[c]nc2c1[c]n[c]n2)[C][C];229.1583:[C]([C]C1([C])[C][C]n2[c]n[c]c2[c][N]1)[C]([C])[C][C];244.1682:[C]([C]C1([C])[C][C]n2[c]nc3c2c(n[c]n3)[N]1)[C][C];246.1846:[C]([C]C1([C])[C][C]n2[c]n[c]c2[c][N]1)[C]([C])[C]([C])[C];255.17:[C]([C][C]([C])[C][C]n1[c]nc2c1[c]n[c]n2)[C]([C])[C][C];260.1992:[C]([C]C1([C])[C][C]n2[c]nc(c2[c][N]1)[n])[C]([C])[C]([C])[C];337.2532:[C]1[C][C][C]([C]([C])C1=[C])[C]([C])[C][C][C]([C])[C][C]n2[c]nc3c2[c]n[c]n3;338.2559:[C]1[C][C]([C])C([C])([C][C][C]([C])[C][C]n2[c]nc3c2[c]n[c]n3)[C]([C])[C]1[C];339.2588:[C]1[C][C]([C])C([C])([C][C][C]([C])[C][C]n2[c]nc3c2[c]n[c]n3)[C]([C])[C]1[C];354.2794:[C]1[C][C]([C])C([C])([C][C]C2([C])[C][C]n3[c]nc4c3c(n[c]n4)[N]2)[C]([C])[C]1[C];355.2825:[C]1[C][C]([C])C([C])([C][C]C2([C])[C][C]n3[c]nc4c3c(n[c]n4)[N]2)[C]([C])[C]1[C];356.2881:[C][C][C][C]C([C])([C][C]C([C])([C])[N]c1c2c(n[c]n1)n[c]n2[C])[C]([C])[C][C] 407.304896184 CNP0134615 C25H37N5 79.0549:[C6H8-H]+;81.0694:[C6H11-2H]+;83.085:[C6H11]+;91.0541:[C7H9-2H]+;93.07:[C7H9]+;95.0858:[C7H11]+;105.0697:[C8H11-2H]+;107.0858:[C8H12-H]+;108.0903:[C8H12]+;109.1015:[C8H12]+H+;119.0854:[C9H13-2H]+;121.0642:[C6H6N3]+H+;121.1008:[C9H14-H]+;123.116:[C9H14]+H+;133.101:[C10H15-2H]+;134.1034:[C10H15-H]+;135.1172:[C10H16-H]+;147.0805:[C8H9N3]+;147.1167:[C11H17-2H]+;149.0968:[C8H9N3+H]+H+;149.1329:[C11H17]+;161.1325:[C12H19-2H]+;163.1109:[C9H11N3+H]+H+;173.0938:[C9H9N4]+;175.1124:[C10H13N3]+;175.1481:[C13H20-H]+;177.1261:[C9H11N4+H]+H+;187.1106:[C10H11N4]+;189.1621:[C14H22-H]+;201.1293:[C12H16N3-H]+;228.1442:[C13H16N4]+;229.1583:[C14H20N3-H]+;244.1682:[C13H17N5]+H+;246.1846:[C15H22N3+H]+H+;255.17:[C15H20N4-H]+;260.1992:[C15H22N4+H]+H+;337.2532:[C21H28N4]+H+;338.2559:[C21H30N4]+;339.2588:[C21H30N4]+H+;354.2794:[C21H31N5]+H+;355.2825:[C21H31N5+H]+H+;356.2881:[C21H32N5+H]+H+ UHFFFAOYSA MHNDHDDEWMNMJM 368.2888187299552 79.0549_20.0;81.0694_21.6;83.085_6.7;91.0541_15.7;93.07_51.6;95.0858_26.6;105.0697_71.6;107.0858_64.9;108.0903_8.5;109.1015_41.6;119.0854_74.9;121.0642_9.2;121.1008_20.0;123.116_14.0;133.101_45.0;134.1034_8.3;135.1172_18.3;147.0805_21.6;147.1167_53.3;149.0968_13.2;149.1329_16.3;161.1325_38.3;163.1109_26.6;173.0938_7.5;175.1124_8.7;175.1481_23.3;177.1261_14.7;187.1106_9.0;189.1621_7.2;201.1293_8.5;228.1442_7.3;229.1583_15.5;244.1682_11.5;246.1846_8.8;255.17_7.2;260.1992_10.0;337.2532_266.4;338.2559_56.6;339.2588_11.8;354.2794_999.0;355.2825_233.1;356.2881_28.3 42 119 690 690_CNP0134615 0.8138864460023983 0.5863239384517732 InChI=1S/C24H41NO4/c25-16-15-20-13-14-22(18-20)23(19-27)11-8-6-4-2-1-3-5-7-10-21(24(28)29)12-9-17-26/h5,7,18-19,21-23,26H,1-4,6,8-17,25H2,(H,28,29) 796.0;696.0;696.0;696.0;853.0;348.0;653.0;753.0;653.0;348.0;896.0;796.0;696.0;448.0;348.0;796.0;448.0;696.0;696.0;653.0;1291.0;712.0;696.0;853.0;653.0;1244.0;348.0;696.0;696.0;653.0;796.0;1244.0;696.0;696.0;853.0;720.0;653.0;820.0;348.0;360.0;853.0 2 79.0549:[C]1[C]C([C])=[C][C]1;81.0694:[C]1[C]C([C])=[C][C]1;83.085:[C][C][C][C]=[C][C];85.065:[C]([C])[C][C][C]=O;91.0541:[C]1[C]C([C][C])=[C][C]1;93.07:[C]1[C]C([C][C])=[C][C]1;95.0858:[C]1[C]C([C][C])=[C][C]1;108.0903:[C]([C][C][C]=[C][C])[C][C];109.1015:[C]([C][C][C]=[C][C])[C][C];111.0813:[C](=[C])[C][C][C][C][C][O];121.0642:[C]1[C][C]=[C][C]1[C]([C])[C]=O;123.116:[C]1[C]C([C][C][N])=[C][C]1[C];125.0966:[C]([C])=[C][C][C][C][C][C][O];134.1034:[C]1[C]C([C][C][N])=[C][C]1[C][C];146.1047:[C]([C])[C]([C][C][C][O])C(=O)[O];147.0805:[C]1[C]C([C][C])=[C][C]1[C]([C])[C]=O;149.0968:[C]1[C]C([C][C])=[C][C]1[C]([C])[C]=O;152.1071:[C]1[C]C([C][C][N])=[C][C]1[C][C]=O;163.1109:[C]([C])[C]([C]=O)[C]1[C][C]C([C][C])=[C]1;175.1124:[C]([C])[C][C]([C]=O)[C]1[C][C]C([C][C])=[C]1;177.1261:[C]([C])[C][C]([C]=O)[C]1[C][C]C([C][C])=[C]1;180.1383:[C]([C])[C]([C]=O)[C]1[C][C]C([C][C][N])=[C]1;189.1266:[C]([C])[C][C][C]([C]=O)[C]1[C][C]C([C][C])=[C]1;200.1515:[C][C][C][C]=[C][C][C]([C][C][C][O])C(=O)[O];206.1542:[C]([C])[C][C][C][C]([C]=O)[C]1[C][C]C([C][C])=[C]1;208.1757:[C]([C])[C][C][C]([C]=O)[C]1[C][C]C([C][C][N])=[C]1;212.1533:[C]([C][C][C]=[C][C][C]([C][C][C][O])C(=O)[O])[C];214.1667:[C]([C][C][C]=[C][C][C]([C][C][C][O])C(=O)[O])[C];226.1655:[C]([C][C][C]=[C][C][C]([C][C][C][O])C(=O)[O])[C][C];234.1902:[C]([C][C])[C][C][C][C][C]([C]=O)[C]1[C][C]C([C][C])=[C]1;246.1846:[C]([C][C][C]=[C])[C][C][C][C][C]([C]=O)[C]1[C][C]C([C])=[C]1;260.1992:[C]([C][C][C]=[C])[C][C][C][C][C]([C]=O)[C]([C])[C]=[C][C][C][N];319.243:[C]([C][C][C]=[C][C][C]C(=O)[O])[C][C][C][C][C][C]1[C][C]C([C][C][N])=[C]1;320.2438:[C]([C][C][C]=[C][C][C]C(=O)[O])[C][C][C][C][C][C]1[C][C]C([C][C][N])=[C]1;336.2708:[C]([C][C][C]=[C][C][C]([C][C][C][O])C(=O)[O])[C][C][C][C][C][C]1[C][C][C]=[C]1;337.2532:[C]([C][C][C]=[C][C][C]([C])C(=O)[O])[C][C][C][C][C]([C]=O)[C][C]=[C][C][C][N];338.2559:[C]([C][C][C]=[C][C][C]([C][C][C][O])C(=O)[O])[C][C][C][C][C]([C]=O)[C][C][C];339.2588:[C]([C][C][C]=[C][C][C]([C][C][C][O])C(=O)[O])[C][C][C][C][C]([C]=O)[C][C][C];372.2904:[C]([C][C][C]=[C][C][C]([C][C][C])[C]=O)[C][C][C][C][C]([C]=O)[C]1[C][C]C([C][C][N])=[C]1;373.2943:[C]([C][C][C]=[C][C][C]([C][C][C])[C]=O)[C][C][C][C][C]([C]=O)[C]1[C][C]C([C][C][N])=[C]1;390.2989:[C]([C][C][C]=[C][C][C]([C][C][C])C(=O)[O])[C][C][C][C][C]([C]=O)[C]1[C][C]C([C][C][N])=[C]1 407.3035587920001 CNP0387801 C24H41NO4 79.0549:[C6H8-H]+;81.0694:[C6H8]+H+;83.085:[C6H10]+H+;85.065:[C5H8O]+H+;91.0541:[C7H9-2H]+;93.07:[C7H9]+;95.0858:[C7H9+H]+H+;108.0903:[C8H14-2H]+;109.1015:[C8H14-H]+;111.0813:[C7H11O]+;121.0642:[C8H10O-H]+;123.116:[C8H13N]+;125.0966:[C8H13O]+;134.1034:[C9H14N-2H]+;146.1047:[C7H12O3+H]+H+;147.0805:[C10H13O-2H]+;149.0968:[C10H13O]+;152.1071:[C9H14NO]+;163.1109:[C11H15O]+;175.1124:[C12H17O-2H]+;177.1261:[C12H17O]+;180.1383:[C11H18NO]+;189.1266:[C13H19O-2H]+;200.1515:[C11H19O3]+H+;206.1542:[C14H21O]+H+;208.1757:[C13H22NO]+;212.1533:[C12H21O3-H]+;214.1667:[C12H21O3]+H+;226.1655:[C13H23O3-H]+;234.1902:[C16H25O]+H+;246.1846:[C17H25O]+H+;260.1992:[C17H28NO-2H]+;319.243:[C20H33NO2]+;320.2438:[C20H33NO2]+H+;336.2708:[C21H34O3+H]+H+;337.2532:[C20H32NO3+2H]+H+;338.2559:[C20H34O4]+;339.2588:[C20H34O4]+H+;372.2904:[C24H37NO2]+H+;373.2943:[C24H37NO2+H]+H+;390.2989:[C24H39NO3]+H+ UHFFFAOYSA KDYZCXJAKKEXLH 326.7500241565963 79.0549_20.0;81.0694_21.6;83.085_6.7;85.065_15.8;91.0541_15.7;93.07_51.6;95.0858_26.6;108.0903_8.5;109.1015_41.6;111.0813_7.7;121.0642_9.2;123.116_14.0;125.0966_6.8;134.1034_8.3;146.1047_15.5;147.0805_21.6;149.0968_13.2;152.1071_8.2;163.1109_26.6;175.1124_8.7;177.1261_14.7;180.1383_9.3;189.1266_14.7;200.1515_8.5;206.1542_11.0;208.1757_6.8;212.1533_8.8;214.1667_10.0;226.1655_7.3;234.1902_6.7;246.1846_8.8;260.1992_10.0;319.243_94.9;320.2438_31.6;336.2708_14.8;337.2532_266.4;338.2559_56.6;339.2588_11.8;372.2904_216.5;373.2943_59.9;390.2989_10.3 41 119 690 690_CNP0387801 0.8937867652785179 0.5623214330841357 InChI=1S/C25H37N5/c1-17-7-9-25-14-22(25,2)8-5-6-18(25)24(17,4)11-10-23(3)12-13-30-16-28-20-19(30)21(29-23)27-15-26-20/h15-18H,5-14H2,1-4H3,(H,26,27,29) 1492.0;1158.0;958.0;1244.0;1044.0;1044.0;2022.0;1244.0;796.0;696.0;696.0;1244.0;1921.0;796.0;696.0;1306.0;2022.0;1244.0;1144.0;796.0;696.0;1574.0;2022.0;1244.0;1406.0;1674.0;2022.0;1044.0;1244.0;1674.0;1306.0;1406.0;1506.0;1392.0;958.0;1392.0;1492.0;1574.0;796.0;1674.0;958.0;796.0 2 79.0549:[C]([C])[C]1[C][C]1[C];81.0694:[C][C][C]([C])[C][C];83.085:[C][C][C]([C])[C][C];91.0541:[C]1[C][C][C]2[C][C]2[C]1;93.07:[C]1[C][C][C]2[C][C]2[C]1;95.0858:[C]([C])C1([C])[C][C]1[C];105.0697:[C]1[C][C][C]2[C]C2([C])[C]1;107.0858:[C]1[C][C]C2([C])[C][C]2[C]1;108.0903:[C]1[C][C]C2([C])[C][C]2[C]1;109.1015:[C]1[C][C]C2([C])[C][C]2[C]1;119.0854:[C]1[C][C][C]2[C]C2([C][C])[C]1;121.0642:[C]([C])n1[c]nc([c]1)n[c];121.1008:[C]1[C][C]C2([C])[C]C2([C])[C]1;123.116:[C]1[C][C]C2([C])[C]C2([C])[C]1;133.101:[C]1[C][C]C2([C])[C][C]2[C]1[C][C];134.1034:[C]1[C][C]C2([C])[C][C]2[C]1[C][C];135.1172:[C]1[C][C]C2([C])[C]C2([C][C])[C]1;147.0805:[C]1[C][C]([C])[N][c]c2[c]n[c]n12;147.1167:[C]1[C][C]C2([C])[C][C]2[C]1[C]([C])[C];149.0968:[C]1[C][C]([C])[N][c]c2[c]n[c]n12;149.1329:[C]1[C][C]C2([C])[C][C]2[C]1[C]([C])[C];161.1325:[C]1[C][C]([C])C([C])([C])[C]C12[C][C]2[C];163.1109:[C]1[C]C([C])([C])[N][c]c2[c]n[c]n12;173.0938:[C]([C][C][C])n1[c]nc2c1[c]n[c]n2;175.1124:[C][C]C1([C])[C][C]n2[c]n[c]c2[c][N]1;175.1481:[C]1[C][C]C2([C])[C]C32[C][C][C][C]([C])[C]13;177.1261:[C]1[C]C([C])([C])[N][c]c2c([n])n[c]n12;187.1106:[C]([C][C]([C])[C])n1[c]nc2c1[c]n[c]n2;189.1621:[C]1[C][C]C2([C])[C]C32[C][C][C]C([C])([C])[C]13;201.1293:[C]([C]C1([C])[C][C]n2[c]n[c]c2[c][N]1)[C][C];228.1442:[C]([C][C]([C])[C][C]n1[c]nc2c1[c]n[c]n2)[C][C];229.1583:[C]([C]C1([C])[C][C]n2[c]n[c]c2[c][N]1)[C]([C])[C][C];244.1682:[C]([C]C1([C])[C][C]n2[c]nc3c2c(n[c]n3)[N]1)[C][C];246.1846:[C]([C]C1([C])[C][C]n2[c]n[c]c2[c][N]1)[C]([C])[C]([C])[C];255.17:[C]([C][C]([C])[C][C]n1[c]nc2c1[c]n[c]n2)[C]([C])[C][C];260.1992:[C]([C]C1([C])[C][C]n2[c]nc(c2[c][N]1)[n])[C]([C])[C]([C])[C];337.2532:[C]1[C][C]C2([C])[C][C]2[C]1[C]([C])[C][C][C]([C])[C][C]n3[c]nc4c3[c]n[c]n4;338.2559:[C]1[C][C]C2([C])[C][C]2[C]1[C]([C])[C][C][C]([C])[C][C]n3[c]nc4c3[c]n[c]n4;339.2588:[C]1[C][C]C2([C])[C][C]2[C]1[C]([C])[C][C][C]([C])[C][C]n3[c]nc4c3[c]n[c]n4;354.2794:[C]([C][C])[C]C([C])([C][C]C([C])([C])[N]c1c2c(n[c]n1)n[c]n2[C])[C]([C])[C][C];355.2825:[C]([C][C])[C]C([C])([C][C]C([C])([C])[N]c1c2c(n[c]n1)n[c]n2[C])[C]([C])[C][C];356.2881:[C]([C][C])[C]C([C])([C][C]C([C])([C])[N]c1c2c(n[c]n1)n[c]n2[C])[C]([C])[C][C] 407.304896184 CNP0134616 C25H37N5 79.0549:[C6H8-H]+;81.0694:[C6H11-2H]+;83.085:[C6H11]+;91.0541:[C7H9-2H]+;93.07:[C7H9]+;95.0858:[C7H11]+;105.0697:[C8H11-2H]+;107.0858:[C8H12-H]+;108.0903:[C8H12]+;109.1015:[C8H12]+H+;119.0854:[C9H13-2H]+;121.0642:[C6H6N3]+H+;121.1008:[C9H14-H]+;123.116:[C9H14]+H+;133.101:[C10H15-2H]+;134.1034:[C10H15-H]+;135.1172:[C10H16-H]+;147.0805:[C8H9N3]+;147.1167:[C11H17-2H]+;149.0968:[C8H9N3+H]+H+;149.1329:[C11H17]+;161.1325:[C12H19-2H]+;163.1109:[C9H11N3+H]+H+;173.0938:[C9H9N4]+;175.1124:[C10H13N3]+;175.1481:[C13H20-H]+;177.1261:[C9H11N4+H]+H+;187.1106:[C10H11N4]+;189.1621:[C14H22-H]+;201.1293:[C12H16N3-H]+;228.1442:[C13H16N4]+;229.1583:[C14H20N3-H]+;244.1682:[C13H17N5]+H+;246.1846:[C15H22N3+H]+H+;255.17:[C15H20N4-H]+;260.1992:[C15H22N4+H]+H+;337.2532:[C21H28N4]+H+;338.2559:[C21H28N4+H]+H+;339.2588:[C21H28N4+2H]+H+;354.2794:[C21H32N5]+;355.2825:[C21H32N5]+H+;356.2881:[C21H32N5+H]+H+ UHFFFAOYSA OYPNTPXIXGAEFG 313.3737679706321 79.0549_20.0;81.0694_21.6;83.085_6.7;91.0541_15.7;93.07_51.6;95.0858_26.6;105.0697_71.6;107.0858_64.9;108.0903_8.5;109.1015_41.6;119.0854_74.9;121.0642_9.2;121.1008_20.0;123.116_14.0;133.101_45.0;134.1034_8.3;135.1172_18.3;147.0805_21.6;147.1167_53.3;149.0968_13.2;149.1329_16.3;161.1325_38.3;163.1109_26.6;173.0938_7.5;175.1124_8.7;175.1481_23.3;177.1261_14.7;187.1106_9.0;189.1621_7.2;201.1293_8.5;228.1442_7.3;229.1583_15.5;244.1682_11.5;246.1846_8.8;255.17_7.2;260.1992_10.0;337.2532_266.4;338.2559_56.6;339.2588_11.8;354.2794_999.0;355.2825_233.1;356.2881_28.3 42 119 690 690_CNP0134616 0.7658323894520096 1.0 InChI=1S/C24H38O4/c1-17(2)22(25)14-12-19(4)9-6-8-18(3)10-7-11-21-13-15-23(28-16-21)20(5)24(26)27/h9-10,21-23,25H,1,5-8,11-16H2,2-4H3,(H,26,27) 708.0;908.0;796.0;1160.0;796.0;796.0;696.0;908.0;696.0;908.0;708.0;696.0;908.0;1244.0;708.0;1072.0;908.0;908.0;1256.0;1056.0;708.0;908.0;348.0;1244.0;720.0;820.0;920.0;360.0 2 67.0565:C(=[C])([C])[C][C];79.0534:[C]([C])[C]C(=[C])[C];83.0501:[C]([C])[C]([C]=[C])[O];93.0702:[C]([C][C])C([C])=[C][C];95.0848:[C]([C])C([C])=[C][C][C];107.0855:[C]([C][C]=[C][C])C([C])=[C];109.1019:[C]([C][C]=[C][C])C([C])=[C];119.0852:[C]([C]C([C])=[C])[C]C(=[C])[C];122.105:[C]([C][C]=C([C])[C])C([C])=[C];133.1009:[C]([C])=C([C])[C][C][C]C(=[C])[C];135.1171:[C]([C])=C([C])[C][C][C]C(=[C])[C];137.0969:[C]([C])[C]1[C][C][C]([C]=[C])O[C]1;147.1161:[C][C][C]=C([C])[C][C][C]C(=[C])[C];161.1347:[C]([C][C]=C([C])[C])C([C])=[C][C][C][C];165.0905:[C]([C])[C]1[C][C][C](C(=[C])[C]=O)O[C]1;175.1482:[C]([C][C]=C([C])[C][C][C]C(=[C])[C])[C][C];201.1651:[C]([C][C]=C([C])[C][C][C]C(=[C])[C])C([C])=[C][C];215.1791:[C]([C][C]=C([C])[C][C][C]C(=[C])[C])C([C])=[C][C][C];259.1663:[C]([C][C]=[C][C])C([C])=[C][C][C][C][C][C][C]C(=[C])C(=O)[O];261.1809:[C]([C][C]=[C][C])C([C])=[C][C][C][C][C][C][C]C(=[C])C(=O)[O];273.1824:[C]([C][C]=[C][C])C([C])=[C][C][C][C]1[C][C][C](C(=[C])[C]=O)O[C]1;299.2005:[C]([C][C]=C([C])[C][C])C([C])=[C][C][C][C]1[C][C][C](C(=[C])[C]=O)O[C]1;319.2409:[C]([C][C]=C([C])[C][C])C([C])=[C][C][C][C]1[C][C][C](C(=[C])C(=O)[O])O[C]1;345.2038:[C]([C][C]=C([C])[C][C][C]([C]=[C])[O])C([C])=[C][C][C][C][C]O[C]C(=[C])C(=O)[O];355.2622:[C]([C][C]=C([C])[C][C][C]C(=[C])[C])C([C])=[C][C][C][C]1[C][C][C](C(=[C])[C]=O)O[C]1;356.2664:[C]([C][C]=C([C])[C][C][C]C(=[C])[C])C([C])=[C][C][C][C]1[C][C][C](C(=[C])[C]=O)O[C]1;357.2695:[C]([C][C]=C([C])[C][C][C]C(=[C])[C])C([C])=[C][C][C][C]1[C][C][C](C(=[C])[C]=O)O[C]1;373.2707:[C]([C][C]=C([C])[C][C][C]C(=[C])[C])C([C])=[C][C][C][C]1[C][C][C](C(=[C])C(=O)[O])O[C]1 390.277009696 CNP0167023 C24H38O4 67.0565:[C5H7]+;79.0534:[C6H9-2H]+;83.0501:[C5H8O-H]+;93.0702:[C7H11-2H]+;95.0848:[C7H12-H]+;107.0855:[C8H12-H]+;109.1019:[C8H12]+H+;119.0852:[C9H13-2H]+;122.105:[C9H14]+;133.1009:[C10H15-2H]+;135.1171:[C10H15]+;137.0969:[C9H13O]+;147.1161:[C11H17-2H]+;161.1347:[C12H19-2H]+;165.0905:[C10H13O2]+;175.1482:[C13H20-H]+;201.1651:[C15H23-2H]+;215.1791:[C16H25-2H]+;259.1663:[C17H25O2-2H]+;261.1809:[C17H25O2]+;273.1824:[C18H25O2]+;299.2005:[C20H29O2-2H]+;319.2409:[C20H31O3]+;345.2038:[C21H31O4-2H]+;355.2622:[C24H34O2]+H+;356.2664:[C24H34O2+H]+H+;357.2695:[C24H34O2+2H]+H+;373.2707:[C24H36O3]+H+ UHFFFAOYSA SVMBBDHQQNUOEU 470.9115171920623 67.0565_36.3;79.0534_38.1;83.0501_45.4;93.0702_127.1;95.0848_89.9;107.0855_127.1;109.1019_66.3;119.0852_163.5;122.105_42.7;133.1009_99.9;135.1171_44.5;137.0969_36.3;147.1161_76.3;161.1347_43.6;165.0905_40.9;175.1482_79.9;201.1651_67.2;215.1791_47.2;259.1663_49.0;261.1809_40.9;273.1824_69.9;299.2005_40.9;319.2409_48.1;345.2038_47.2;355.2622_999.0;356.2664_263.4;357.2695_38.1;373.2707_40.0 28 44 1076 1076_CNP0167023 0.9905850563392742 0.994529650462451 InChI=1S/C24H38O4/c1-6-7-8-12-19(4)24-22(26)15-14-18(3)21(25)13-10-9-11-17(2)20(5)16-23(27)28-24/h8,10,12-15,18-22,24-26H,2,6-7,9,11,16H2,1,3-5H3 796.0;796.0;796.0;1056.0;1044.0;796.0;1156.0;796.0;696.0;1256.0;1056.0;696.0;1256.0;1056.0;1156.0;796.0;1156.0;1244.0;1056.0;1520.0;1156.0;808.0;1056.0;1156.0;1044.0;1156.0;1256.0;796.0;796.0;720.0;820.0;920.0;360.0 2 67.0565:C(=[C])([C])[C][C];79.0534:[C]([C][C][C]=[C])=[C];83.0501:[C](=[C])[C]([C][C])[O];91.0542:[C]([C][C][C]=[C])=[C][C];93.0702:[C]([C][C]C(=[C])[C])=[C];95.0848:[C]([C])C(=[C])[C]([C])[C];105.0698:[C]([C])=[C][C][C]([C])[C]=[C];107.0855:[C]([C][C]C(=[C])[C][C])=[C];109.1019:[C]([C][C]C(=[C])[C][C])=[C];117.0702:[C]([C][C]C(=[C])[C][C])=[C][C];119.0852:[C]([C][C]C(=[C])[C][C])=[C][C];122.105:[C]([C][C]C(=[C])[C]([C])[C])=[C];131.0853:[C]([C][C]C(=[C])[C]([C])[C])=[C][C];133.1009:[C]([C][C]C(=[C])[C]([C])[C])=[C][C];135.1171:[C]([C][C]C(=[C])[C]([C])[C])=[C][C];137.0969:[C]([C][C])=[C][C]([C]([C])[C]=[C])[O];145.1005:[C]([C][C][C]=[C])=[C][C][C]([C])[C]=[C];147.0816:[C]([C][C][C]=[C])=[C][C]([C][C]=[C])[O];147.1161:[C]([C][C][C]=[C])=[C][C][C]([C])[C]=[C];159.1162:[C]([C][C]C(=[C])[C][C])=[C][C][C]([C])[C];161.1347:[C]([C][C]C(=[C])[C]([C])[C])=[C][C][C][C];165.0905:[C]([C][C]C(=[C])[C]([C])[C]C(=O)[O])=[C];175.1482:[C]([C][C]C(=[C])[C][C])=[C][C][C]([C])[C]=[C];259.1663:[C]([C])[C][C]=[C][C]([C])[C]([C][C]=[C])OC([C][C]([C])[C]=[C])=O;261.1809:[C]([C])[C]=[C][C]([C])[C]OC([C][C]([C])C(=[C])[C][C][C]=[C])=O;273.1824:[C]([C])[C][C]=[C][C]([C])[C]([C][C]=[C])OC([C][C]([C])C(=[C])[C])=O;299.2005:[C]([C])[C][C]=[C][C]([C])[C]([C][C]=[C][C][C])OC([C][C]([C])C(=[C])[C])=O;319.2409:[C]([C])[C][C]=[C][C]([C])[C]([C]([C]=[C][C][C])[O])OC([C][C]([C])C(=[C])[C])=O;345.2038:[C]([C])=[C][C]([C])[C]1[C]([C]=[C][C][C]([C]=[C][C][C]C(=[C])[C]([C])[C]C(=O)O1)[O])[O];355.2622:[C]([C])[C][C]=[C][C]([C])[C]1[C][C]=[C][C]([C])[C][C]=[C][C][C]C(=[C])[C]([C])[C]C(=O)O1;356.2664:[C]([C])[C][C]=[C][C]([C])[C]1[C][C]=[C][C]([C])[C][C]=[C][C][C]C(=[C])[C]([C])[C]C(=O)O1;357.2695:[C]([C])[C][C]=[C][C]([C])[C]1[C][C]=[C][C]([C])[C][C]=[C][C][C]C(=[C])[C]([C])[C]C(=O)O1;373.2707:[C]([C])[C][C]=[C][C]([C])[C]1[C]([C]=[C][C]([C])[C][C]=[C][C][C]C(=[C])[C]([C])[C]C(=O)O1)[O] 390.277009696 CNP0194843 C24H38O4 67.0565:[C5H8-H]+;79.0534:[C6H8-H]+;83.0501:[C5H8O-H]+;91.0542:[C7H7]+;93.0702:[C7H9]+;95.0848:[C7H12-H]+;105.0698:[C8H10-H]+;107.0855:[C8H12-H]+;109.1019:[C8H12]+H+;117.0702:[C9H11-2H]+;119.0852:[C9H11]+;122.105:[C9H14]+;131.0853:[C10H13-2H]+;133.1009:[C10H13]+;135.1171:[C10H13+H]+H+;137.0969:[C9H14O-H]+;145.1005:[C11H14-H]+;147.0816:[C10H13O-2H]+;147.1161:[C11H14]+H+;159.1162:[C12H17-2H]+;161.1347:[C12H18-H]+;165.0905:[C10H14O2-H]+;175.1482:[C13H18]+H+;259.1663:[C17H24O2-H]+;261.1809:[C17H25O2]+;273.1824:[C18H26O2-H]+;299.2005:[C20H29O2-2H]+;319.2409:[C20H32O3-H]+;345.2038:[C21H30O4-H]+;355.2622:[C24H34O2]+H+;356.2664:[C24H34O2+H]+H+;357.2695:[C24H34O2+2H]+H+;373.2707:[C24H36O3]+H+ UHFFFAOYSA UKGXHGYWYJBRHS 468.3354665917642 67.0565_36.3;79.0534_38.1;83.0501_45.4;91.0542_90.8;93.0702_127.1;95.0848_89.9;105.0698_109.0;107.0855_127.1;109.1019_66.3;117.0702_48.1;119.0852_163.5;122.105_42.7;131.0853_78.1;133.1009_99.9;135.1171_44.5;137.0969_36.3;145.1005_127.1;147.0816_51.8;147.1161_76.3;159.1162_81.7;161.1347_43.6;165.0905_40.9;175.1482_79.9;259.1663_49.0;261.1809_40.9;273.1824_69.9;299.2005_40.9;319.2409_48.1;345.2038_47.2;355.2622_999.0;356.2664_263.4;357.2695_38.1;373.2707_40.0 33 44 1076 1076_CNP0194843 0.9864114556123404 0.9944016646155076 InChI=1S/C24H38O4/c1-6-7-8-12-19(4)24(27)22-15-14-18(3)21(25)13-10-9-11-17(2)20(5)16-23(26)28-22/h8,10,12-15,18-22,24-25,27H,2,6-7,9,11,16H2,1,3-5H3 796.0;796.0;796.0;1056.0;1044.0;796.0;1156.0;796.0;696.0;1256.0;1056.0;696.0;1256.0;1056.0;1156.0;796.0;1156.0;1244.0;1056.0;1520.0;1156.0;808.0;1056.0;1156.0;1056.0;1156.0;1256.0;796.0;796.0;720.0;820.0;920.0;360.0 2 67.0565:C(=[C])([C])[C][C];79.0534:[C]([C][C][C]=[C])=[C];83.0501:[C](=[C])[C]([C][C])[O];91.0542:[C]([C][C][C]=[C])=[C][C];93.0702:[C]([C][C]C(=[C])[C])=[C];95.0848:[C]([C])C(=[C])[C]([C])[C];105.0698:[C]([C])=[C][C][C]([C])[C]=[C];107.0855:[C]([C][C]C(=[C])[C][C])=[C];109.1019:[C]([C][C]C(=[C])[C][C])=[C];117.0702:[C]([C][C]C(=[C])[C][C])=[C][C];119.0852:[C]([C][C]C(=[C])[C][C])=[C][C];122.105:[C]([C][C]C(=[C])[C]([C])[C])=[C];131.0853:[C]([C][C]C(=[C])[C]([C])[C])=[C][C];133.1009:[C]([C][C]C(=[C])[C]([C])[C])=[C][C];135.1171:[C]([C][C]C(=[C])[C]([C])[C])=[C][C];137.0969:[C]([C][C])=[C][C]([C]([C])[C]=[C])[O];145.1005:[C]([C][C][C]=[C])=[C][C][C]([C])[C]=[C];147.0816:[C]([C][C][C]=[C])=[C][C]([C][C]=[C])[O];147.1161:[C]([C][C][C]=[C])=[C][C][C]([C])[C]=[C];159.1162:[C]([C][C]C(=[C])[C][C])=[C][C][C]([C])[C];161.1347:[C]([C][C]C(=[C])[C]([C])[C])=[C][C][C][C];165.0905:[C]([C][C]C(=[C])[C]([C])[C]C(=O)[O])=[C];175.1482:[C]([C][C]C(=[C])[C][C])=[C][C][C]([C])[C]=[C];259.1663:[C]([C])[C][C]=[C][C]([C])[C][C]([C]=[C])OC([C][C]([C])[C]=[C])=O;261.1809:[C]([C][C][C]=[C])=[C][C]([C]([C])[C]=[C][C][C]([C]([C])[C]=[C])[O])[O];273.1824:[C]([C])[C][C]=[C][C]([C])[C][C]([C]=[C])OC([C][C]([C])C(=[C])[C])=O;299.2005:[C]([C])[C][C]=[C][C]([C])[C][C]([C]=[C][C][C])OC([C][C]([C])C(=[C])[C])=O;319.2409:[C]([C])[C][C]=[C][C]([C])[C]([C]([C]=[C][C][C])OC([C][C]([C])C(=[C])[C])=O)[O];345.2038:[C]([C])=[C][C]([C])[C]([C]1[C]=[C][C][C]([C]=[C][C][C]C(=[C])[C]([C])[C]C(=O)O1)[O])[O];355.2622:[C]([C])[C][C]=[C][C]([C])[C][C]1[C]=[C][C]([C])[C][C]=[C][C][C]C(=[C])[C]([C])[C]C(=O)O1;356.2664:[C]([C])[C][C]=[C][C]([C])[C][C]1[C]=[C][C]([C])[C][C]=[C][C][C]C(=[C])[C]([C])[C]C(=O)O1;357.2695:[C]([C])[C][C]=[C][C]([C])[C][C]1[C]=[C][C]([C])[C][C]=[C][C][C]C(=[C])[C]([C])[C]C(=O)O1;373.2707:[C]([C])[C][C]=[C][C]([C])[C]([C]1[C]=[C][C]([C])[C][C]=[C][C][C]C(=[C])[C]([C])[C]C(=O)O1)[O] 390.277009696 CNP0102613 C24H38O4 67.0565:[C5H8-H]+;79.0534:[C6H8-H]+;83.0501:[C5H8O-H]+;91.0542:[C7H7]+;93.0702:[C7H9]+;95.0848:[C7H12-H]+;105.0698:[C8H10-H]+;107.0855:[C8H12-H]+;109.1019:[C8H12]+H+;117.0702:[C9H11-2H]+;119.0852:[C9H11]+;122.105:[C9H14]+;131.0853:[C10H13-2H]+;133.1009:[C10H13]+;135.1171:[C10H13+H]+H+;137.0969:[C9H14O-H]+;145.1005:[C11H14-H]+;147.0816:[C10H13O-2H]+;147.1161:[C11H14]+H+;159.1162:[C12H17-2H]+;161.1347:[C12H18-H]+;165.0905:[C10H14O2-H]+;175.1482:[C13H18]+H+;259.1663:[C17H24O2-H]+;261.1809:[C17H25O2]+;273.1824:[C18H26O2-H]+;299.2005:[C20H29O2-2H]+;319.2409:[C20H32O3-H]+;345.2038:[C21H30O4-H]+;355.2622:[C24H34O2]+H+;356.2664:[C24H34O2+H]+H+;357.2695:[C24H34O2+2H]+H+;373.2707:[C24H36O3]+H+ UHFFFAOYSA YYLMDSJRCIURAD 468.27519658240095 67.0565_36.3;79.0534_38.1;83.0501_45.4;91.0542_90.8;93.0702_127.1;95.0848_89.9;105.0698_109.0;107.0855_127.1;109.1019_66.3;117.0702_48.1;119.0852_163.5;122.105_42.7;131.0853_78.1;133.1009_99.9;135.1171_44.5;137.0969_36.3;145.1005_127.1;147.0816_51.8;147.1161_76.3;159.1162_81.7;161.1347_43.6;165.0905_40.9;175.1482_79.9;259.1663_49.0;261.1809_40.9;273.1824_69.9;299.2005_40.9;319.2409_48.1;345.2038_47.2;355.2622_999.0;356.2664_263.4;357.2695_38.1;373.2707_40.0 33 44 1076 1076_CNP0102613 0.984128415020583 0.9718456852400176 InChI=1S/C20H42O5Si/c1-12-15(25-26(10,11)19(6,7)8)20(9,23)16(21)14(2)13-24-17(22)18(3,4)5/h14-16,21,23H,12-13H2,1-11H3 1303.0;766.0;666.0;1303.0;778.0;878.0;766.0;720.0;820.0;666.0;920.0;360.0;866.0;360.0;460.0;796.0;696.0;896.0;766.0;666.0;866.0;448.0;908.0 2 67.0565:C([C])([C])([C])[C];83.0501:C([C])([C])([C])[C][O];117.0702:[C]([C])[C]O[Si]([C])[C];119.0852:[C]([C])[C]O[Si]([C])[C];131.0853:C([C])([C])([C])[Si]([C])([C])[O];133.1009:C([C])([C])([C])[Si]([C])([C])[O];143.0862:C([C])([C])([C])[Si]([C])([C])O[C];145.1005:C([C])([C])([C])[Si]([C])([C])O[C];147.1161:C([C])([C])([C])[Si]([C])([C])O[C];157.1005:[C]([C])[C]O[Si]([C])C([C])([C])[C];159.1162:[C]([C])[C]O[Si]([C])C([C])([C])[C];161.1347:[C]([C])[C]O[Si]([C])C([C])([C])[C];175.1482:[C]([C])[C]O[Si]([C])([C])C([C])([C])[C];201.1651:[C]([C])[C]([C][C])O[Si]([C])([C])C([C])([C])[C];259.1663:[C]([C])[C](C([C])([C]([C][C])[O])[O])O[Si]([C])C([C])([C])[C];261.1809:[C]([C])[C](C([C])([C]([C][C])[O])[O])O[Si]([C])C([C])([C])[C];273.1824:[C]([C])[C](C([C])([C]([C]([C])[C])[O])[O])O[Si]([C])C([C])([C])[C];319.2409:[C]([C])[C](C([C])([C][C]([C])[C]OC(C([C])([C])[C])=O)[O])O[Si]([C])[C];345.2038:[C]([C])([C]OC(C([C])([C])[C])=O)[C](C([C])([C]O[Si]([C])C([C])([C])[C])[O])[O];355.2622:[C]([C])[C]([C]([C])[C][C]([C])[C]OC(C([C])([C])[C])=O)O[Si]([C])([C])C([C])([C])[C];356.2664:[C]([C])[C]([C]([C])[C][C]([C])[C]OC(C([C])([C])[C])=O)O[Si]([C])([C])C([C])([C])[C];357.2695:[C]([C])[C]([C]([C])[C][C]([C])[C]OC(C([C])([C])[C])=O)O[Si]([C])([C])C([C])([C])[C];373.2707:[C]([C])[C](C([C])([C][C]([C])[C]OC(C([C])([C])[C])=O)[O])O[Si]([C])([C])C([C])([C])[C] 390.280150974 CNP0338881 C20H42O5Si 67.0565:[C5H9-2H]+;83.0501:[C5H9O-2H]+;117.0702:[C5H12OSi]+H+;119.0852:[C5H12OSi+2H]+H+;131.0853:[C6H15OSi]+;133.1009:[C6H15OSi+H]+H+;143.0862:[C7H16OSi-H]+;145.1005:[C7H16OSi]+H+;147.1161:[C7H16OSi+2H]+H+;157.1005:[C8H18OSi-H]+;159.1162:[C8H18OSi]+H+;161.1347:[C8H18OSi+2H]+H+;175.1482:[C9H21OSi+H]+H+;201.1651:[C11H22OSi+2H]+H+;259.1663:[C13H28O3Si-H]+;261.1809:[C13H28O3Si]+H+;273.1824:[C14H30O3Si-H]+;319.2409:[C16H32O4Si+2H]+H+;345.2038:[C17H34O5Si-H]+;355.2622:[C20H38O3Si]+H+;356.2664:[C20H38O3Si+H]+H+;357.2695:[C20H38O3Si+2H]+H+;373.2707:[C20H40O4Si]+H+ UHFFFAOYSA MIABMGRTXDZCFD 457.6533261129361 67.0565_36.3;83.0501_45.4;117.0702_48.1;119.0852_163.5;131.0853_78.1;133.1009_99.9;143.0862_69.0;145.1005_127.1;147.1161_76.3;157.1005_36.3;159.1162_81.7;161.1347_43.6;175.1482_79.9;201.1651_67.2;259.1663_49.0;261.1809_40.9;273.1824_69.9;319.2409_48.1;345.2038_47.2;355.2622_999.0;356.2664_263.4;357.2695_38.1;373.2707_40.0 23 44 1076 1076_CNP0338881 0.9670155296476632 0.9533744828368582 InChI=1S/C24H38O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h5-6,14-21,25-26H,4,7-13H2,1-3H3,(H,27,28) 1144.0;1244.0;708.0;1156.0;1056.0;1492.0;1244.0;1044.0;1156.0;1144.0;1244.0;1044.0;796.0;1156.0;1244.0;1056.0;1156.0;1056.0;1244.0;1156.0;796.0;796.0;1156.0;696.0;1244.0;720.0;820.0;920.0;360.0 2 67.0565:[C][C][C]([C])[C];79.0534:[C]1[C][C][C]([C])[C]1;83.0501:[C]([C][C][C])[C]=O;93.0702:[C]1[C][C][C][C][C]1[C];95.0848:[C]1[C][C][C][C][C]1[C];105.0698:[C]1=[C][C]C([C])([C])[C][C]1;107.0855:[C]1[C][C]([C][C])[C]([C])[C]1;109.1019:[C]1[C][C]([C][C])[C]([C])[C]1;119.0852:[C]=[C][C]1[C][C][C][C][C]1[C];122.105:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;133.1009:[C]1[C][C]([C]([C])[C][C])[C]([C])[C]1;135.1171:[C]1[C][C]([C]([C])[C][C])[C]([C])[C]1;137.0969:[C]=[C][C]1[C][C]([C][C][C]1[C])[O];145.1005:[C]1=[C][C]2[C][C][C][C]C2([C])[C][C]1;147.0816:[C]1=[C][C]2[C][C]([C][C][C]2[C][C]1)[O];147.1161:[C]1=[C][C]2[C][C][C][C]C2([C])[C][C]1;159.1162:[C]1=[C][C]2[C][C][C][C]C2([C])[C]([C])[C]1;161.1347:[C]1=[C][C]2[C][C][C][C]C2([C])[C]([C])[C]1;165.0905:[C]1[C][C]([C][C][C]C(=O)[O])[C]([C])[C]1;259.1663:[C](=[C])[C]1[C]2[C][C][C]([C]([C])[C][C]C(=O)[O])C2([C])[C][C][C]1;261.1809:[C]1=[C][C]2[C][C]([C][C]C2([C])[C]3[C][C]([C]([C])[C]([C])[C]13)[O])[O];273.1824:[C]1=[C][C]2[C][C]([C][C][C]2[C]3[C][C](C4([C])[C][C][C][C]4[C]13)[O])[O];299.2005:[C]1=[C][C][C]([C])[C]2[C][C]C3([C])[C]([C][C][C]3[C]12)[C]([C])[C][C]C(=O)[O];319.2409:[C]1=[C][C][C]([C])[C]2[C][C](C3([C])[C]([C][C][C]3[C]12)[C]([C])[C][C]C(=O)[O])[O];345.2038:[C]1=[C][C]([C][C][O])[C]([C])[C]2[C][C](C3([C])[C]([C][C][C]3[C]12)[C][C][C]C(=O)[O])[O];355.2622:[C]1=[C][C]2[C][C][C][C]C2([C])[C]3[C][C]C4([C])[C]([C][C][C]4[C]13)[C]([C])[C][C]C(=O)[O];356.2664:[C]1=[C][C]2[C][C][C][C]C2([C])[C]3[C][C]C4([C])[C]([C][C][C]4[C]13)[C]([C])[C][C]C(=O)[O];357.2695:[C]1=[C][C]2[C][C][C][C]C2([C])[C]3[C][C]C4([C])[C]([C][C][C]4[C]13)[C]([C])[C][C]C(=O)[O];373.2707:[C]1=[C][C]2[C][C][C][C]C2([C])[C]3[C][C](C4([C])[C]([C][C][C]4[C]13)[C]([C])[C][C]C(=O)[O])[O] 390.277009696 CNP0029501 C24H38O4 67.0565:[C5H8-H]+;79.0534:[C6H9-2H]+;83.0501:[C5H7O]+;93.0702:[C7H10-H]+;95.0848:[C7H10]+H+;105.0698:[C8H10-H]+;107.0855:[C8H13-2H]+;109.1019:[C8H13]+;119.0852:[C9H12-H]+;122.105:[C9H15-H]+;133.1009:[C10H15-2H]+;135.1171:[C10H15]+;137.0969:[C9H14O-H]+;145.1005:[C11H14-H]+;147.0816:[C10H13O-2H]+;147.1161:[C11H14]+H+;159.1162:[C12H16-H]+;161.1347:[C12H16]+H+;165.0905:[C10H15O2-2H]+;259.1663:[C17H24O2-H]+;261.1809:[C17H26O2-H]+;273.1824:[C18H26O2-H]+;299.2005:[C20H28O2-H]+;319.2409:[C20H30O3]+H+;345.2038:[C21H31O4-2H]+;355.2622:[C24H34O2]+H+;356.2664:[C24H34O2+H]+H+;357.2695:[C24H34O2+2H]+H+;373.2707:[C24H36O3]+H+ UHFFFAOYSA LNOFKAWCANXKAC 448.9550241649027 67.0565_36.3;79.0534_38.1;83.0501_45.4;93.0702_127.1;95.0848_89.9;105.0698_109.0;107.0855_127.1;109.1019_66.3;119.0852_163.5;122.105_42.7;133.1009_99.9;135.1171_44.5;137.0969_36.3;145.1005_127.1;147.0816_51.8;147.1161_76.3;159.1162_81.7;161.1347_43.6;165.0905_40.9;259.1663_49.0;261.1809_40.9;273.1824_69.9;299.2005_40.9;319.2409_48.1;345.2038_47.2;355.2622_999.0;356.2664_263.4;357.2695_38.1;373.2707_40.0 29 44 1076 1076_CNP0029501 1.0 0.9508299908707638 InChI=1S/C24H38O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h6,14-16,18-21,25-26H,4-5,7-13H2,1-3H3,(H,27,28) 1144.0;1244.0;708.0;1156.0;1056.0;1492.0;1156.0;1044.0;1492.0;1144.0;1244.0;1044.0;1244.0;1156.0;1244.0;1056.0;1156.0;1056.0;1244.0;1156.0;796.0;796.0;1156.0;696.0;1244.0;720.0;820.0;920.0;360.0 2 67.0565:[C][C][C]([C])[C];79.0534:[C]1[C][C][C]([C])[C]1;83.0501:[C]([C][C][C])[C]=O;93.0702:[C]1[C][C][C][C][C]1[C];95.0848:[C]1[C][C][C][C][C]1[C];105.0698:[C]=1[C][C]C([C])([C])[C][C]1;107.0855:[C]1[C][C][C][C]([C])[C]1[C];109.1019:[C]1[C][C]([C][C])[C]([C])[C]1;119.0852:[C]=1[C][C]C([C])([C])[C]([C])[C]1;122.105:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;133.1009:[C]1[C][C]([C]([C])[C][C])[C]([C])[C]1;135.1171:[C]1[C][C]([C]([C])[C][C])[C]([C])[C]1;137.0969:[C]1[C][C]([C][C])C([C])([C]1)[C][O];145.1005:[C]=1[C][C]2[C][C][C][C]C2([C])[C][C]1;147.0816:[C]=1[C][C]2[C][C]([C][C][C]2[C][C]1)[O];147.1161:[C]=1[C][C]2[C][C][C][C]C2([C])[C][C]1;159.1162:[C]=1[C][C]2[C][C][C][C]C2([C])[C]([C])[C]1;161.1347:[C]=1[C][C]2[C][C][C][C]C2([C])[C]([C])[C]1;165.0905:[C]1[C][C]([C][C][C]C(=O)[O])[C]([C])[C]1;259.1663:[C]([C])=C1[C]2[C][C][C]([C]([C])[C][C]C(=O)[O])C2([C])[C][C][C]1;261.1809:[C]=1[C][C]2[C][C]([C][C]C2([C])[C]3[C][C]([C]([C])[C]([C])C13)[O])[O];273.1824:[C]=1[C][C]2[C][C]([C][C][C]2[C]3[C][C](C4([C])[C][C][C][C]4C13)[O])[O];299.2005:[C]=1[C][C][C]([C])[C]2[C][C]C3([C])[C]([C][C][C]3C12)[C]([C])[C][C]C(=O)[O];319.2409:[C]=1[C][C][C]([C])[C]2[C][C](C3([C])[C]([C][C][C]3C12)[C]([C])[C][C]C(=O)[O])[O];345.2038:[C]=1[C][C]([C][C][O])[C]([C])[C]2[C][C](C3([C])[C]([C][C][C]3C12)[C][C][C]C(=O)[O])[O];355.2622:[C]=1[C][C]2[C][C][C][C]C2([C])[C]3[C][C]C4([C])[C]([C][C][C]4C13)[C]([C])[C][C]C(=O)[O];356.2664:[C]=1[C][C]2[C][C][C][C]C2([C])[C]3[C][C]C4([C])[C]([C][C][C]4C13)[C]([C])[C][C]C(=O)[O];357.2695:[C]=1[C][C]2[C][C][C][C]C2([C])[C]3[C][C]C4([C])[C]([C][C][C]4C13)[C]([C])[C][C]C(=O)[O];373.2707:[C]=1[C][C]2[C][C][C][C]C2([C])[C]3[C][C](C4([C])[C]([C][C][C]4C13)[C]([C])[C][C]C(=O)[O])[O] 390.277009696 CNP0266993 C24H38O4 67.0565:[C5H8-H]+;79.0534:[C6H9-2H]+;83.0501:[C5H7O]+;93.0702:[C7H10-H]+;95.0848:[C7H10]+H+;105.0698:[C8H10-H]+;107.0855:[C8H12-H]+;109.1019:[C8H13]+;119.0852:[C9H12-H]+;122.105:[C9H15-H]+;133.1009:[C10H15-2H]+;135.1171:[C10H15]+;137.0969:[C9H15O-2H]+;145.1005:[C11H14-H]+;147.0816:[C10H13O-2H]+;147.1161:[C11H14]+H+;159.1162:[C12H16-H]+;161.1347:[C12H16]+H+;165.0905:[C10H15O2-2H]+;259.1663:[C17H24O2-H]+;261.1809:[C17H26O2-H]+;273.1824:[C18H26O2-H]+;299.2005:[C20H28O2-H]+;319.2409:[C20H30O3]+H+;345.2038:[C21H31O4-2H]+;355.2622:[C24H34O2]+H+;356.2664:[C24H34O2+H]+H+;357.2695:[C24H34O2+2H]+H+;373.2707:[C24H36O3]+H+ UHFFFAOYSA OZHBCCBNHOZTLX 447.75679359266616 67.0565_36.3;79.0534_38.1;83.0501_45.4;93.0702_127.1;95.0848_89.9;105.0698_109.0;107.0855_127.1;109.1019_66.3;119.0852_163.5;122.105_42.7;133.1009_99.9;135.1171_44.5;137.0969_36.3;145.1005_127.1;147.0816_51.8;147.1161_76.3;159.1162_81.7;161.1347_43.6;165.0905_40.9;259.1663_49.0;261.1809_40.9;273.1824_69.9;299.2005_40.9;319.2409_48.1;345.2038_47.2;355.2622_999.0;356.2664_263.4;357.2695_38.1;373.2707_40.0 29 44 1076 1076_CNP0266993 0.9948883475499665 0.9440082921907312 InChI=1S/C24H38O4/c1-17(2)8-6-10-19(4)22(25)14-12-18(3)9-7-11-21-13-15-23(28-16-21)20(5)24(26)27/h8-9,21-23,25H,4-7,10-16H2,1-3H3,(H,26,27) 796.0;1244.0;796.0;796.0;696.0;1244.0;348.0;908.0;708.0;908.0;708.0;696.0;908.0;708.0;1072.0;908.0;908.0;896.0;696.0;896.0;808.0;1244.0;720.0;820.0;920.0;360.0 2 67.0565:[C][C]C([C])=[C];79.0534:[C]([C][C][C])=[C][C];83.0501:[C]([C])C(=[C])[C][O];93.0702:[C]([C][C][C]=[C])=[C][C];95.0848:[C]([C][C][C]=[C])=[C][C];107.0855:[C]([C][C][C][C])=C([C])[C];109.1019:[C]([C][C][C]=[C])=C([C])[C];119.0852:[C]([C][C]C(=[C])[C])=C([C])[C];122.105:[C]([C][C]C(=[C])[C])=C([C])[C];133.1009:[C]([C][C]C(=[C])[C][C])=C([C])[C];135.1171:[C]([C][C]C(=[C])[C][C])=C([C])[C];137.0969:[C]([C])[C]1[C][C][C]([C]=[C])O[C]1;147.1161:[C]([C][C]C(=[C])[C][C][C])=C([C])[C];165.0905:[C]([C])[C]1[C][C][C](C(=[C])[C]=O)O[C]1;175.1482:[C]([C][C]C(=[C])[C][C][C][C][C])=C([C])[C];201.1651:[C]([C][C]C(=[C])[C][C][C]C([C])=[C][C])=C([C])[C];215.1791:[C]([C][C]C(=[C])[C][C][C]C([C])=[C][C][C])=C([C])[C];259.1663:[C]([C][C][C]1[C][C][C]([C]=[C])O[C]1)=C([C])[C][C][C]([C]=[C])[O];261.1809:[C]([C][C][C]1[C][C][C]([C]=[C])O[C]1)=C([C])[C][C][C]([C]=[C])[O];273.1824:[C]([C][C][C]1[C][C][C]([C]=[C])O[C]1)=C([C])[C][C][C](C(=[C])[C])[O];319.2409:[C]([C][C][C]1[C][C][C](C(=[C])C(=O)[O])O[C]1)=C([C])[C][C][C]C(=[C])[C][C];345.2038:[C]([C][C]C(=[C])[C]([C][C]C([C])=[C][C][C][C][C]O[C]C(=[C])C(=O)[O])[O])=[C][C];355.2622:[C]([C][C]C(=[C])[C][C][C]C([C])=[C][C][C][C]1[C][C][C](C(=[C])[C]=O)O[C]1)=C([C])[C];356.2664:[C]([C][C]C(=[C])[C][C][C]C([C])=[C][C][C][C]1[C][C][C](C(=[C])[C]=O)O[C]1)=C([C])[C];357.2695:[C]([C][C]C(=[C])[C][C][C]C([C])=[C][C][C][C]1[C][C][C](C(=[C])[C]=O)O[C]1)=C([C])[C];373.2707:[C]([C][C]C(=[C])[C][C][C]C([C])=[C][C][C][C]1[C][C][C](C(=[C])C(=O)[O])O[C]1)=C([C])[C] 390.277009696 CNP0278566 C24H38O4 67.0565:[C5H8-H]+;79.0534:[C6H9-2H]+;83.0501:[C5H8O-H]+;93.0702:[C7H10-H]+;95.0848:[C7H10]+H+;107.0855:[C8H13-2H]+;109.1019:[C8H13]+;119.0852:[C9H13-2H]+;122.105:[C9H13]+H+;133.1009:[C10H15-2H]+;135.1171:[C10H15]+;137.0969:[C9H13O]+;147.1161:[C11H17-2H]+;165.0905:[C10H13O2]+;175.1482:[C13H20-H]+;201.1651:[C15H23-2H]+;215.1791:[C16H25-2H]+;259.1663:[C17H25O2-2H]+;261.1809:[C17H25O2]+;273.1824:[C18H27O2-2H]+;319.2409:[C20H29O3+H]+H+;345.2038:[C21H31O4-2H]+;355.2622:[C24H34O2]+H+;356.2664:[C24H34O2+H]+H+;357.2695:[C24H34O2+2H]+H+;373.2707:[C24H36O3]+H+ UHFFFAOYSA LSEUQFKKAKSPKI 444.5443771174249 67.0565_36.3;79.0534_38.1;83.0501_45.4;93.0702_127.1;95.0848_89.9;107.0855_127.1;109.1019_66.3;119.0852_163.5;122.105_42.7;133.1009_99.9;135.1171_44.5;137.0969_36.3;147.1161_76.3;165.0905_40.9;175.1482_79.9;201.1651_67.2;215.1791_47.2;259.1663_49.0;261.1809_40.9;273.1824_69.9;319.2409_48.1;345.2038_47.2;355.2622_999.0;356.2664_263.4;357.2695_38.1;373.2707_40.0 26 44 1076 1076_CNP0278566 0.9638033723006805 0.9376633410317724 InChI=1S/C24H38O4/c1-15(9-7-11-16(2)23(26)27)10-8-13-24(6)14-12-20-19(5)21(25)17(3)18(4)22(20)28-24/h15-16,25H,7-14H2,1-6H3,(H,26,27) 896.0;1932.0;708.0;1684.0;1584.0;896.0;2032.0;1932.0;896.0;1068.0;1268.0;1068.0;1268.0;2032.0;908.0;1168.0;1068.0;808.0;1268.0;708.0;796.0;696.0;796.0;2120.0;1572.0;1244.0;720.0;820.0;920.0;360.0 2 67.0565:[C][C][C][C][C];79.0534:[C][C][c][c][c][C];83.0501:[C]([C])[C]([C])[C]=O;91.0542:c([C])([c][C])[c][c][C];93.0702:c([C])([c][C])[c][c][C];95.0848:[C]([C][C][C][C])[C][C];105.0698:[C][C]c([c][C])[c][c][C];107.0855:[C][C]c([c][C])[c][c][C];109.1019:[C]([C][C][C][C])[C]([C])[C];117.0702:c1([C])c([C])[c][c]c([C])[c]1;119.0852:c1([C])c([C])[c][c]c([C])[c]1;131.0853:c1([C])c([C])[c]c([C])c([C])[c]1;133.1009:c1([C])c([C])[c]c([C])c([C])[c]1;135.1171:[C][C]c([c][C])[c]c([C])[c][C];137.0969:[C]([C][C][C]([C])[C]=O)[C]([C])[C];143.0862:[C][C]c1c([C])[c]c([C])c([C])[c]1;145.1005:[C][C]c1c([C])[c]c([C])c([C])[c]1;147.0816:c1([C])c([C])[c]c([C])c([C])c1[O];147.1161:[C][C]c1c([C])[c]c([C])c([C])[c]1;165.0905:c1([C])c([C])c(c([C])c([C])c1[O])[O];259.1663:[C]([C][C]C1([C])[C][C]c2c([C])c(c([C])c([C])c2O1)[O])[C];261.1809:[C]([C][C]C1([C])[C][C]c2c([C])c(c([C])c([C])c2O1)[O])[C];273.1824:[C]([C][C]C1([C])[C][C]c2c([C])c(c([C])c([C])c2O1)[O])[C][C];311.2562:[C]([C][C][C]([C])C(=O)[O])[C]([C])[C][C][C]C([C])([C])O[c]c([C])[c][C];319.2409:[C]([C][C][C]([C])C(=O)[O])[C][C][C][C]C1([C])[C][C]c([c][C])c([c][C])O1;345.2038:[C]([C][C][C]([C])C(=O)[O])[C][C][C][C][C]([C])Oc1c([C])c([C])c(c([C])[c]1)[O];355.2622:[C]([C][C][C]([C])[C]=O)[C]([C])[C][C][C]C1([C])[C][C]c2c([C])[c]c([C])c([C])c2O1;356.2664:[C]([C][C][C]([C])[C]=O)[C]([C])[C][C][C]C1([C])[C][C]c2c([C])[c]c([C])c([C])c2O1;357.2695:[C]([C][C][C]([C])[C]=O)[C]([C])[C][C][C]C1([C])[C][C]c2c([C])[c]c([C])c([C])c2O1;373.2707:[C]([C][C][C]([C])C(=O)[O])[C]([C])[C][C][C]C1([C])[C][C]c2c([C])[c]c([C])c([C])c2O1 390.277009696 CNP0228352 C24H38O4 67.0565:[C5H9-2H]+;79.0534:[C6H7]+;83.0501:[C5H7O]+;91.0542:[C7H8-H]+;93.0702:[C7H8]+H+;95.0848:[C7H13-2H]+;105.0698:[C8H10-H]+;107.0855:[C8H10]+H+;109.1019:[C8H15-2H]+;117.0702:[C9H8]+H+;119.0852:[C9H8+2H]+H+;131.0853:[C10H10]+H+;133.1009:[C10H10+2H]+H+;135.1171:[C10H13+H]+H+;137.0969:[C9H15O-2H]+;143.0862:[C11H12-H]+;145.1005:[C11H12]+H+;147.0816:[C10H12O-H]+;147.1161:[C11H12+2H]+H+;165.0905:[C10H12O2]+H+;259.1663:[C17H24O2-H]+;261.1809:[C17H24O2]+H+;273.1824:[C18H26O2-H]+;311.2562:[C19H32O3+2H]+H+;319.2409:[C20H31O3]+;345.2038:[C21H31O4-2H]+;355.2622:[C24H34O2]+H+;356.2664:[C24H34O2+H]+H+;357.2695:[C24H34O2+2H]+H+;373.2707:[C24H36O3]+H+ UHFFFAOYSA CUGVBZDXUTZXJO 441.5564665406501 67.0565_36.3;79.0534_38.1;83.0501_45.4;91.0542_90.8;93.0702_127.1;95.0848_89.9;105.0698_109.0;107.0855_127.1;109.1019_66.3;117.0702_48.1;119.0852_163.5;131.0853_78.1;133.1009_99.9;135.1171_44.5;137.0969_36.3;143.0862_69.0;145.1005_127.1;147.0816_51.8;147.1161_76.3;165.0905_40.9;259.1663_49.0;261.1809_40.9;273.1824_69.9;311.2562_37.2;319.2409_48.1;345.2038_47.2;355.2622_999.0;356.2664_263.4;357.2695_38.1;373.2707_40.0 30 44 1076 1076_CNP0228352 0.9471258025196678 0.911321674309097 InChI=1S/C24H38O4/c1-17(2)8-6-9-18(3)10-7-11-19(4)22(25)14-12-21-13-15-23(28-16-21)20(5)24(26)27/h8,10,21-23,25H,4-7,9,11-16H2,1-3H3,(H,26,27) 796.0;1160.0;896.0;796.0;696.0;896.0;796.0;696.0;808.0;1244.0;796.0;720.0;696.0;820.0;920.0;360.0;448.0;1160.0;796.0;696.0;796.0;708.0;908.0;908.0 2 67.0565:[C]([C])C([C])=[C];79.0534:[C][C][C]C([C])=[C];83.0501:[C]([C])C(=[C])[C][O];93.0702:[C]([C][C][C]=[C])=[C][C];95.0848:[C]([C][C][C]=[C])=[C][C];107.0855:[C]([C][C][C]=[C])=C([C])[C];109.1019:[C]([C][C][C]=[C])=C([C])[C];122.105:[C]([C][C]C([C])=[C])=C([C])[C];133.1009:[C][C][C]C([C])=[C][C][C][C]=[C];135.1171:[C]([C][C]C([C])=[C][C][C])=[C][C];137.0969:[C][C][C]1[C][C][C]([C]=[C])O[C]1;161.1347:[C]([C][C]C([C])=[C][C][C][C]=[C])=[C][C];165.0905:[C][C][C]1[C][C][C](C(=[C])[C]=O)O[C]1;201.1651:[C]([C][C]C([C])=[C][C][C]C(=[C])[C][C])=C([C])[C];215.1791:[C]([C][C]C([C])=[C][C][C]C(=[C])[C][C][C])=C([C])[C];259.1663:[C]([C][C]C(=[C])[C]([C][C][C]1[C][C][C]([C]=[C])O[C]1)[O])=[C][C];261.1809:[C]([C][C]C(=[C])[C]([C][C][C]1[C][C][C]([C]=[C])O[C]1)[O])=[C][C];273.1824:[C]([C][C]C(=[C])[C]([C][C][C]1[C][C][C]([C]=[C])O[C]1)[O])=C([C])[C];319.2409:[C]([C])C([C])=[C][C][C]C(=[C])[C][C][C][C]1[C][C][C](C(=[C])C(=O)[O])O[C]1;345.2038:[C]([C][C]C([C])=[C][C][C]C(=[C])[C]([C][C][C][C]O[C]C(=[C])C(=O)[O])[O])=[C][C];355.2622:[C]([C][C]C([C])=[C][C][C]C(=[C])[C][C][C][C]1[C][C][C](C(=[C])[C]=O)O[C]1)=C([C])[C];356.2664:[C]([C][C]C([C])=[C][C][C]C(=[C])[C][C][C][C]1[C][C][C](C(=[C])[C]=O)O[C]1)=C([C])[C];357.2695:[C]([C][C]C([C])=[C][C][C]C(=[C])[C][C][C][C]1[C][C][C](C(=[C])[C]=O)O[C]1)=C([C])[C];373.2707:[C]([C][C]C([C])=[C][C][C]C(=[C])[C][C][C][C]1[C][C][C](C(=[C])C(=O)[O])O[C]1)=C([C])[C] 390.277009696 CNP0197923 C24H38O4 67.0565:[C5H8-H]+;79.0534:[C6H9-2H]+;83.0501:[C5H8O-H]+;93.0702:[C7H10-H]+;95.0848:[C7H10]+H+;107.0855:[C8H12-H]+;109.1019:[C8H12]+H+;122.105:[C9H15-H]+;133.1009:[C10H15-2H]+;135.1171:[C10H16-H]+;137.0969:[C9H13O]+;161.1347:[C12H18-H]+;165.0905:[C10H13O2]+;201.1651:[C15H23-2H]+;215.1791:[C16H25-2H]+;259.1663:[C17H25O2-2H]+;261.1809:[C17H25O2]+;273.1824:[C18H27O2-2H]+;319.2409:[C20H29O3+H]+H+;345.2038:[C21H31O4-2H]+;355.2622:[C24H34O2]+H+;356.2664:[C24H34O2+H]+H+;357.2695:[C24H34O2+2H]+H+;373.2707:[C24H36O3]+H+ UHFFFAOYSA BEXXZLMMUYOWJQ 429.1518722989074 67.0565_36.3;79.0534_38.1;83.0501_45.4;93.0702_127.1;95.0848_89.9;107.0855_127.1;109.1019_66.3;122.105_42.7;133.1009_99.9;135.1171_44.5;137.0969_36.3;161.1347_43.6;165.0905_40.9;201.1651_67.2;215.1791_47.2;259.1663_49.0;261.1809_40.9;273.1824_69.9;319.2409_48.1;345.2038_47.2;355.2622_999.0;356.2664_263.4;357.2695_38.1;373.2707_40.0 24 44 1076 1076_CNP0197923 0.9494214737471695 0.9112171564631236 InChI=1S/C24H38O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h13-14,16-20,22,25-26H,4-12H2,1-3H3,(H,27,28) 1144.0;1244.0;708.0;1520.0;1244.0;1044.0;1156.0;1056.0;1044.0;1144.0;1244.0;1044.0;1156.0;1244.0;1044.0;1244.0;1244.0;796.0;796.0;1156.0;696.0;1244.0;720.0;820.0;920.0;360.0 2 67.0565:[C][C][C]([C])[C];79.0534:[C]1[C][C][C]([C])[C]1;83.0501:[C]([C][C][C])[C]=O;91.0542:[C]1[C][C][C][C][C]1[C];93.0702:[C]1[C][C]C([C])([C])[C]1;95.0848:[C]1[C][C]C([C])([C])[C]1;105.0698:[C]1[C][C][C]C(=[C])[C]1[C];107.0855:[C]1[C][C][C]C(=[C])[C]1[C];109.1019:[C]1[C][C]([C][C])[C]([C])[C]1;122.105:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;133.1009:[C]1[C][C]C2([C])[C][C][C][C][C]12;135.1171:[C]1[C][C]C2([C])[C][C][C][C][C]12;137.0969:[C]1[C][C][C]C(=[C][C][O])[C]1[C];161.1347:[C]1[C][C]([C][C])C2([C])[C][C][C][C][C]12;165.0905:[C]1[C][C]([C]C2=[C][C]([C][C][C]12)[O])[O];175.1482:[C]1[C][C]([C]([C])[C])C2([C])[C][C][C][C][C]12;259.1663:[C]1[C][C][C]([C])[C]1[C]2[C]C3([C])[C][C][C]([C]C3=[C][C]2[O])[O];261.1809:[C]1[C][C]([C]C2=[C][C]([C]3[C]([C])[C]([C])[C][C][C]3C12[C])[O])[O];273.1824:[C]1[C][C]C2([C])[C][C][C]3[C]([C]12)[C]([C]=C4[C][C]([C][C][C]43)[O])[O];299.2005:[C]1[C][C]([C]([C])[C][C]C(=O)[O])C2([C])[C][C][C]3[C]([C]12)[C][C]=[C][C]3[C];319.2409:[C]1[C][C]([C]([C])[C][C]C(=O)[O])C2([C])[C][C][C]3[C]([C]12)[C]([C]=[C][C]3[C])[O];345.2038:[C]1[C][C]([C][C][C]C(=O)[O])C2([C])[C][C][C]3[C]([C]12)[C]([C]=C([C][C][O])[C]3[C])[O];355.2622:[C]1[C][C]([C]([C])[C][C]C(=O)[O])C2([C])[C][C][C]3[C]([C]12)[C][C]=C4[C][C][C][C]C43[C];356.2664:[C]1[C][C]([C]([C])[C][C]C(=O)[O])C2([C])[C][C][C]3[C]([C]12)[C][C]=C4[C][C][C][C]C43[C];357.2695:[C]1[C][C]([C]([C])[C][C]C(=O)[O])C2([C])[C][C][C]3[C]([C]12)[C][C]=C4[C][C][C][C]C43[C];373.2707:[C]1[C][C]([C]([C])[C][C]C(=O)[O])C2([C])[C][C][C]3[C]([C]12)[C]([C]=C4[C][C][C][C]C43[C])[O] 390.277009696 CNP0312108 C24H38O4 67.0565:[C5H8-H]+;79.0534:[C6H9-2H]+;83.0501:[C5H7O]+;91.0542:[C7H9-2H]+;93.0702:[C7H11-2H]+;95.0848:[C7H11]+;105.0698:[C8H10-H]+;107.0855:[C8H10]+H+;109.1019:[C8H13]+;122.105:[C9H15-H]+;133.1009:[C10H15-2H]+;135.1171:[C10H15]+;137.0969:[C9H11O+H]+H+;161.1347:[C12H19-2H]+;165.0905:[C10H13O2]+;175.1482:[C13H21-2H]+;259.1663:[C17H25O2-2H]+;261.1809:[C17H26O2-H]+;273.1824:[C18H26O2-H]+;299.2005:[C20H28O2-H]+;319.2409:[C20H30O3]+H+;345.2038:[C21H31O4-2H]+;355.2622:[C24H34O2]+H+;356.2664:[C24H34O2+H]+H+;357.2695:[C24H34O2+2H]+H+;373.2707:[C24H36O3]+H+ UHFFFAOYSA PXHCARRJGFGPAC 429.1026536414864 67.0565_36.3;79.0534_38.1;83.0501_45.4;91.0542_90.8;93.0702_127.1;95.0848_89.9;105.0698_109.0;107.0855_127.1;109.1019_66.3;122.105_42.7;133.1009_99.9;135.1171_44.5;137.0969_36.3;161.1347_43.6;165.0905_40.9;175.1482_79.9;259.1663_49.0;261.1809_40.9;273.1824_69.9;299.2005_40.9;319.2409_48.1;345.2038_47.2;355.2622_999.0;356.2664_263.4;357.2695_38.1;373.2707_40.0 26 44 1076 1076_CNP0312108 0.970643904823934 0.9086082495148726 InChI=1S/C24H38O4/c1-15-7-8-20-18(13-15)14-16(2)19(23(20,4)5)9-11-24(6)12-10-21(27-28-24)17(3)22(25)26/h17-21H,1-2,7-14H2,3-6H3,(H,25,26) 796.0;1244.0;1042.0;1592.0;796.0;696.0;796.0;696.0;1244.0;1044.0;796.0;696.0;1244.0;1044.0;1244.0;1044.0;1244.0;696.0;796.0;1504.0;1256.0;1256.0;1056.0;1244.0;1056.0;1244.0;1066.0;966.0;820.0;360.0 2 67.0565:[C][C]C(=[C])[C];79.0534:[C](=[C])[C][C]([C])[C];83.0501:[C]([C])C([C])([C])[O];91.0542:[C](=[C])[C][C][C][C]=[C];93.0702:[C]1[C]C(=[C])[C][C][C]1;95.0848:[C]1[C]C(=[C])[C][C][C]1;107.0855:[C]1[C]C(=[C])[C][C]([C])[C]1;109.1019:[C]1[C]C(=[C])[C][C]([C])[C]1;119.0852:C1(=[C])[C][C][C]C([C])([C])[C]1;122.105:C1(=[C])[C][C][C]C([C])([C])[C]1;133.1009:[C]1[C]C(=[C])[C][C]([C][C]=[C])[C]1;135.1171:[C]1[C]C(=[C])[C][C]([C][C]=[C])[C]1;145.1005:[C]1[C]C(=[C])[C][C]([C]C(=[C])[C])[C]1;147.1161:[C]1[C]C(=[C])[C][C]([C]C(=[C])[C])[C]1;159.1162:[C]1[C]C(=[C])[C][C]([C]C(=[C])[C][C])[C]1;161.1347:[C]1[C]C(=[C])[C][C]([C]C(=[C])[C][C])[C]1;165.0905:[C]([C][C][C]=[C])C1([C])[C][C][C]OO1;175.1482:[C]1[C]C(=[C])[C][C]2[C]C(=[C])[C][C]([C])[C]12;201.1651:[C]1[C]C(=[C])[C][C]2[C]C(=[C])[C]([C][C])[C]([C])[C]12;215.1791:[C]([C][C]1C(=[C])[C][C]([C][C]=[C])[C]C1([C])[C])[C][C];255.2116:[C]1[C]C(=[C])[C][C]2[C]C(=[C])[C]([C][C][C]([C])[C][C])[C]([C])[C]12;259.1663:[C]1[C]C(=[C])[C][C]2[C]C(=[C])[C]([C][C][C]([C])O[O])[C]([C])[C]12;261.1809:[C]1[C]C(=[C])[C][C]2[C]C(=[C])[C]([C][C][C]([C])O[O])[C]([C])[C]12;273.1824:[C]1[C]C(=[C])[C][C]([C]C(=[C])[C][C][C]C2([C])[C][C][C]OO2)[C]1;319.2409:[C]([C][C]1C(=[C])[C][C][C]([C])C1([C])[C])C2([C])[C][C][C]([C]([C])[C]=O)OO2;345.2038:[C]1[C]C(=[C])[C][C]2[C]C(=[C])[C]([C][C][C]([C])OO[C][C]C(=O)[O])C([C])([C])[C]12;355.2622:[C]1[C]C(=[C])[C][C]2[C]C(=[C])[C]([C][C]C([C])([C][C][C][C]([C])[C]=O)[O])C([C])([C])[C]12;356.2664:[C]1[C]C(=[C])[C][C]2[C]C(=[C])[C]([C][C]C([C])([C][C][C][C]([C])[C]=O)[O])C([C])([C])[C]12;357.2695:[C]1[C]C(=[C])[C][C]2[C]C(=[C])[C]([C][C][C]([C])[C][C][C][C]([C])C(=O)[O])C([C])([C])[C]12;373.2707:[C]1[C]C(=[C])[C][C]2[C]C(=[C])[C]([C][C]C3([C])[C][C][C]([C]([C])[C]=O)OO3)C([C])([C])[C]12 390.277009696 CNP0363961 C24H38O4 67.0565:[C5H8-H]+;79.0534:[C6H9-2H]+;83.0501:[C5H9O-2H]+;91.0542:[C7H9-2H]+;93.0702:[C7H10-H]+;95.0848:[C7H10]+H+;107.0855:[C8H12-H]+;109.1019:[C8H12]+H+;119.0852:[C9H13-2H]+;122.105:[C9H13]+H+;133.1009:[C10H14-H]+;135.1171:[C10H14]+H+;145.1005:[C11H15-2H]+;147.1161:[C11H15]+;159.1162:[C12H17-2H]+;161.1347:[C12H17]+;165.0905:[C10H15O2-2H]+;175.1482:[C13H18]+H+;201.1651:[C15H22-H]+;215.1791:[C16H24-H]+;255.2116:[C19H29-2H]+;259.1663:[C17H25O2-2H]+;261.1809:[C17H25O2]+;273.1824:[C18H27O2-2H]+;319.2409:[C20H30O3]+H+;345.2038:[C21H31O4-2H]+;355.2622:[C24H37O2-2H]+;356.2664:[C24H37O2-H]+;357.2695:[C24H38O2-H]+;373.2707:[C24H36O3]+H+ UHFFFAOYSA PIQWYJBYGQBLRX 427.8740893122726 67.0565_36.3;79.0534_38.1;83.0501_45.4;91.0542_90.8;93.0702_127.1;95.0848_89.9;107.0855_127.1;109.1019_66.3;119.0852_163.5;122.105_42.7;133.1009_99.9;135.1171_44.5;145.1005_127.1;147.1161_76.3;159.1162_81.7;161.1347_43.6;165.0905_40.9;175.1482_79.9;201.1651_67.2;215.1791_47.2;255.2116_38.1;259.1663_49.0;261.1809_40.9;273.1824_69.9;319.2409_48.1;345.2038_47.2;355.2622_999.0;356.2664_263.4;357.2695_38.1;373.2707_40.0 30 44 1076 1076_CNP0363961 0.9484615863891919 0.906294395069032 InChI=1S/C24H38O4/c1-15-7-8-20-18(13-15)14-16(2)19(23(20,4)5)9-11-24(6)12-10-21(27-28-24)17(3)22(25)26/h13,17-18,20-21H,7-12,14H2,1-6H3,(H,25,26) 796.0;1044.0;1042.0;1244.0;796.0;696.0;796.0;696.0;1244.0;1044.0;1244.0;796.0;1244.0;1044.0;1244.0;1044.0;1244.0;696.0;796.0;1504.0;1256.0;1256.0;1056.0;1244.0;1056.0;1244.0;1066.0;966.0;820.0;360.0 2 67.0565:[C][C]C([C])=[C];79.0534:[C]1[C][C]=[C][C][C]1;83.0501:[C]([C])C([C])([C])[O];91.0542:[C]1[C][C]=[C][C]([C])[C]1;93.0702:[C]1[C]C([C])=[C][C][C]1;95.0848:[C]1[C]C([C])=[C][C][C]1;107.0855:[C]1[C]C([C])=[C][C]([C])[C]1;109.1019:[C]1[C]C([C])=[C][C]([C])[C]1;119.0852:[C]1[C][C]=[C][C][C]1[C]([C])[C];122.105:[C]1[C][C]=[C][C][C]1[C]([C])[C];133.1009:C=1([C])[C][C][C]C([C])([C])C1[C];135.1171:[C]1[C]C([C])=[C][C][C]1[C]([C])[C];145.1005:[C]1[C]C([C])=[C][C]([C]C([C])=[C])[C]1;147.1161:[C]1[C]C([C])=[C][C]([C]C([C])=[C])[C]1;159.1162:[C]1[C]C([C])=[C][C]([C]C([C])=[C][C])[C]1;161.1347:[C]1[C]C([C])=[C][C]([C]C([C])=[C][C])[C]1;165.0905:[C]([C][C]=[C][C])C1([C])[C][C][C]OO1;175.1482:[C]1[C][C]=[C][C]2[C]C([C])=[C]C([C])([C])[C]12;201.1651:[C]1[C][C]=[C][C]2[C]C([C])=C([C][C])C([C])([C])[C]12;215.1791:[C]([C]C1=C([C])[C][C]([C]=[C][C])[C]C1([C])[C])[C][C];255.2116:[C]1[C][C]=[C][C]2[C]C([C])=C([C][C][C]([C])[C][C])C([C])([C])[C]12;259.1663:[C]1[C][C]=[C][C]2[C]C([C])=C([C][C][C]([C])O[O])C([C])([C])[C]12;261.1809:[C]1[C][C]=[C][C]2[C]C([C])=C([C][C][C]([C])O[O])C([C])([C])[C]12;273.1824:[C]1[C]C([C])=[C][C]([C]C([C])=[C][C][C]C2([C])[C][C][C]OO2)[C]1;319.2409:[C]([C]C1=C([C])[C][C][C]([C])C1([C])[C])C2([C])[C][C][C]([C]([C])[C]=O)OO2;345.2038:[C]([C]C1=C([C])[C][C]([C]=[C])[C]C1([C])[C])C2([C])[C][C][C]([C]([C])C(=O)[O])OO2;355.2622:[C]1[C]C([C])=[C][C]2[C]C([C])=C([C][C]C([C])([C][C][C][C]([C])[C]=O)[O])C([C])([C])[C]12;356.2664:[C]1[C]C([C])=[C][C]2[C]C([C])=C([C][C]C([C])([C][C][C][C]([C])[C]=O)[O])C([C])([C])[C]12;357.2695:[C]1[C]C([C])=[C][C]2[C]C([C])=C([C][C][C]([C])[C][C][C][C]([C])C(=O)[O])C([C])([C])[C]12;373.2707:[C]1[C]C([C])=[C][C]2[C]C([C])=C([C][C]C3([C])[C][C][C]([C]([C])[C]=O)OO3)C([C])([C])[C]12 390.277009696 CNP0122760 C24H38O4 67.0565:[C5H8-H]+;79.0534:[C6H7]+;83.0501:[C5H9O-2H]+;91.0542:[C7H9-2H]+;93.0702:[C7H10-H]+;95.0848:[C7H10]+H+;107.0855:[C8H12-H]+;109.1019:[C8H12]+H+;119.0852:[C9H13-2H]+;122.105:[C9H13]+H+;133.1009:[C10H15-2H]+;135.1171:[C10H16-H]+;145.1005:[C11H15-2H]+;147.1161:[C11H15]+;159.1162:[C12H17-2H]+;161.1347:[C12H17]+;165.0905:[C10H15O2-2H]+;175.1482:[C13H18]+H+;201.1651:[C15H22-H]+;215.1791:[C16H24-H]+;255.2116:[C19H29-2H]+;259.1663:[C17H25O2-2H]+;261.1809:[C17H25O2]+;273.1824:[C18H27O2-2H]+;319.2409:[C20H30O3]+H+;345.2038:[C21H31O4-2H]+;355.2622:[C24H37O2-2H]+;356.2664:[C24H37O2-H]+;357.2695:[C24H38O2-H]+;373.2707:[C24H36O3]+H+ UHFFFAOYSA BGJFOTULBGQTPJ 426.78446860462014 67.0565_36.3;79.0534_38.1;83.0501_45.4;91.0542_90.8;93.0702_127.1;95.0848_89.9;107.0855_127.1;109.1019_66.3;119.0852_163.5;122.105_42.7;133.1009_99.9;135.1171_44.5;145.1005_127.1;147.1161_76.3;159.1162_81.7;161.1347_43.6;165.0905_40.9;175.1482_79.9;201.1651_67.2;215.1791_47.2;255.2116_38.1;259.1663_49.0;261.1809_40.9;273.1824_69.9;319.2409_48.1;345.2038_47.2;355.2622_999.0;356.2664_263.4;357.2695_38.1;373.2707_40.0 30 44 1076 1076_CNP0122760 0.9407190034261751 0.902379235299126 InChI=1S/C24H38O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h12,14,16-20,22,25-26H,4-11,13H2,1-3H3,(H,27,28) 1144.0;1244.0;708.0;1156.0;1056.0;1044.0;1156.0;1056.0;1044.0;1144.0;1244.0;1044.0;1156.0;1244.0;1044.0;1244.0;1244.0;796.0;796.0;1520.0;960.0;1244.0;720.0;820.0;920.0;360.0 2 67.0565:[C][C][C]([C])[C];79.0534:[C]1[C][C][C]([C])[C]1;83.0501:[C]([C][C][C])[C]=O;91.0542:[C]1[C][C][C]=[C][C]1[C];93.0702:[C]1[C][C][C]=[C][C]1[C];95.0848:[C]1[C][C]C([C])([C])[C]1;105.0698:[C]1[C][C][C]=C([C])[C]1[C];107.0855:[C]1[C][C][C]=C([C])[C]1[C];109.1019:[C]1[C][C]([C][C])[C]([C])[C]1;122.105:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;133.1009:[C]1[C][C]C2([C])[C][C][C][C][C]12;135.1171:[C]1[C][C]C2([C])[C][C][C][C][C]12;137.0969:[C]1[C][C][C]=C([C][C][O])[C]1[C];161.1347:[C]1[C][C]([C][C])C2([C])[C][C][C][C][C]12;165.0905:[C]1[C][C]([C]=C2[C][C]([C][C][C]12)[O])[O];175.1482:[C]1[C][C]([C]([C])[C])C2([C])[C][C][C][C][C]12;259.1663:[C]1[C][C][C]([C])[C]1[C]2[C]C3([C])[C][C][C]([C]=C3[C][C]2[O])[O];261.1809:[C]1[C][C]([C]=C2[C][C]([C]3[C]([C])[C]([C])[C][C][C]3C12[C])[O])[O];273.1824:[C]1[C][C]C2([C])[C][C][C]3[C]([C]12)[C]([C]C4=[C][C]([C][C][C]43)[O])[O];299.2005:[C]1[C][C]([C]([C])[C][C]C(=O)[O])C2([C])[C][C][C]3[C]([C]12)[C][C][C][C]3[C];319.2409:[C]1[C][C]([C]([C])[C][C]C(=O)[O])C2([C])[C][C][C]3[C]([C]12)[C]([C][C][C]3[C])[O];345.2038:[C]1[C][C]([C][C][C]C(=O)[O])C2([C])[C][C][C]3[C]([C]12)[C]([C]C(=[C][C][O])[C]3[C])[O];355.2622:[C]1[C][C]([C]([C])[C][C]C(=O)[O])C2([C])[C][C][C]3[C]([C]12)[C][C]C4=[C][C][C][C]C43[C];356.2664:[C]1[C][C]([C]([C])[C][C]C(=O)[O])C2([C])[C][C][C]3[C]([C]12)[C][C]C4=[C][C][C][C]C43[C];357.2695:[C]1[C][C]([C]([C])[C][C]C(=O)[O])C2([C])[C][C][C]3[C]([C]12)[C][C]C4=[C][C][C][C]C43[C];373.2707:[C]1[C][C]([C]([C])[C][C]C(=O)[O])C2([C])[C][C][C]3[C]([C]12)[C]([C]C4=[C][C][C][C]C43[C])[O] 390.277009696 CNP0178891 C24H38O4 67.0565:[C5H8-H]+;79.0534:[C6H9-2H]+;83.0501:[C5H7O]+;91.0542:[C7H8-H]+;93.0702:[C7H8]+H+;95.0848:[C7H11]+;105.0698:[C8H10-H]+;107.0855:[C8H10]+H+;109.1019:[C8H13]+;122.105:[C9H15-H]+;133.1009:[C10H15-2H]+;135.1171:[C10H15]+;137.0969:[C9H11O+H]+H+;161.1347:[C12H19-2H]+;165.0905:[C10H13O2]+;175.1482:[C13H21-2H]+;259.1663:[C17H25O2-2H]+;261.1809:[C17H26O2-H]+;273.1824:[C18H26O2-H]+;299.2005:[C20H29O2-2H]+;319.2409:[C20H31O3]+;345.2038:[C21H31O4-2H]+;355.2622:[C24H34O2]+H+;356.2664:[C24H34O2+H]+H+;357.2695:[C24H34O2+2H]+H+;373.2707:[C24H36O3]+H+ UHFFFAOYSA HCXLGXVBNGIUAC 424.94077477732446 67.0565_36.3;79.0534_38.1;83.0501_45.4;91.0542_90.8;93.0702_127.1;95.0848_89.9;105.0698_109.0;107.0855_127.1;109.1019_66.3;122.105_42.7;133.1009_99.9;135.1171_44.5;137.0969_36.3;161.1347_43.6;165.0905_40.9;175.1482_79.9;259.1663_49.0;261.1809_40.9;273.1824_69.9;299.2005_40.9;319.2409_48.1;345.2038_47.2;355.2622_999.0;356.2664_263.4;357.2695_38.1;373.2707_40.0 26 44 1076 1076_CNP0178891 0.9664098134457065 0.899982778032754 InChI=1S/C24H38O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-19,22,25H,4-13H2,1-3H3,(H,27,28) 1144.0;1156.0;1244.0;796.0;708.0;796.0;1156.0;1156.0;696.0;1044.0;1244.0;1156.0;720.0;1044.0;820.0;920.0;360.0;1144.0;1244.0;1044.0;1056.0;1244.0;1044.0;1244.0 2 67.0565:[C][C][C]([C])[C];79.0534:[C]1[C][C][C]([C])[C]1;83.0501:[C]([C][C][C])[C]=O;93.0702:[C]1[C][C][C][C][C]1[C];95.0848:[C]1[C][C]C([C])([C])[C]1;107.0855:[C]1[C][C][C][C]([C])[C]1[C];109.1019:[C]1[C][C]([C][C])[C]([C])[C]1;122.105:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;133.1009:[C]1[C][C]C2([C])[C][C][C][C][C]12;135.1171:[C]1[C][C]C2([C])[C][C][C][C][C]12;137.0969:[C]1[C][C][C][C]([C][C]=O)[C]1[C];161.1347:[C]1[C][C]([C][C])C2([C])[C][C][C][C][C]12;165.0905:[C]1[C][C]([C][C]2[C]C([C][C][C]12)=O)[O];175.1482:[C]1[C][C]([C]([C])[C])C2([C])[C][C][C][C][C]12;259.1663:[C]1[C][C]([C]([C])[C][C][C]=O)C2([C])[C][C][C][C]([C]12)C([C])=O;261.1809:[C]1[C][C]([C][C]2[C]C([C]3[C]([C])[C]([C])[C][C][C]3C12[C])=O)[O];273.1824:[C]1[C][C]C2([C])[C][C][C]3[C]([C]12)C([C][C]4[C][C]([C][C][C]43)[O])=O;299.2005:[C]1[C][C]([C]([C])[C][C][C]=O)C2([C])[C][C][C]3[C]([C]12)C([C][C][C]3[C])=O;319.2409:[C]1[C][C]([C]([C])[C][C]C(=O)[O])C2([C])[C][C][C]3[C]([C]12)C([C][C][C]3[C])=O;345.2038:[C]1[C][C]([C][C][C]C(=O)[O])C2([C])[C][C][C]3[C]([C]12)C([C][C]([C][C][O])[C]3[C])=O;355.2622:[C]1[C][C]([C]([C])[C][C][C]=O)C2([C])[C][C][C]3[C]([C]12)C([C][C]4[C][C][C][C]C43[C])=O;356.2664:[C]1[C][C]([C]([C])[C][C][C]=O)C2([C])[C][C][C]3[C]([C]12)C([C][C]4[C][C][C][C]C43[C])=O;357.2695:[C]1[C][C]([C]([C])[C][C][C]=O)C2([C])[C][C][C]3[C]([C]12)C([C][C]4[C][C][C][C]C43[C])=O;373.2707:[C]1[C][C]([C]([C])[C][C]C(=O)[O])C2([C])[C][C][C]3[C]([C]12)C([C][C]4[C][C][C][C]C43[C])=O 390.277009696 CNP0299246 C24H38O4 67.0565:[C5H8-H]+;79.0534:[C6H9-2H]+;83.0501:[C5H7O]+;93.0702:[C7H10-H]+;95.0848:[C7H11]+;107.0855:[C8H12-H]+;109.1019:[C8H13]+;122.105:[C9H15-H]+;133.1009:[C10H15-2H]+;135.1171:[C10H15]+;137.0969:[C9H12O]+H+;161.1347:[C12H19-2H]+;165.0905:[C10H13O2]+;175.1482:[C13H21-2H]+;259.1663:[C17H24O2-H]+;261.1809:[C17H26O2-H]+;273.1824:[C18H26O2-H]+;299.2005:[C20H28O2-H]+;319.2409:[C20H30O3]+H+;345.2038:[C21H31O4-2H]+;355.2622:[C24H34O2]+H+;356.2664:[C24H34O2+H]+H+;357.2695:[C24H34O2+2H]+H+;373.2707:[C24H36O3]+H+ UHFFFAOYSA DXOCDBGWDZAYRQ 423.8122554501312 67.0565_36.3;79.0534_38.1;83.0501_45.4;93.0702_127.1;95.0848_89.9;107.0855_127.1;109.1019_66.3;122.105_42.7;133.1009_99.9;135.1171_44.5;137.0969_36.3;161.1347_43.6;165.0905_40.9;175.1482_79.9;259.1663_49.0;261.1809_40.9;273.1824_69.9;299.2005_40.9;319.2409_48.1;345.2038_47.2;355.2622_999.0;356.2664_263.4;357.2695_38.1;373.2707_40.0 24 44 1076 1076_CNP0299246 0.981933439684491 0.8962479536469249 InChI=1S/C24H38O4/c25-24(26)16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-21-17-18-22-23(19-21)28-20-27-22/h17-19H,1-16,20H2,(H,25,26) 896.0;1572.0;708.0;1168.0;1572.0;896.0;1168.0;1572.0;896.0;1068.0;1168.0;1572.0;1068.0;1168.0;1572.0;908.0;1268.0;1068.0;1068.0;1168.0;1268.0;1068.0;1168.0;448.0;1268.0;1168.0;1068.0;1268.0;1068.0;1268.0;1268.0;348.0;1268.0;1203.0;1103.0;1080.0;360.0 2 67.0565:[C]([C])[C][C][C];79.0534:[C]([C])c([c][c])[c];83.0501:[C]([C])[C][C][C]=O;91.0542:[c]1[c]c([C])[c][c][c]1;93.0702:[C]([C])[C]c([c][c])[c];95.0848:[C]([C])[C][C][C][C][C];105.0698:[C]([C])c1[c][c][c][c][c]1;107.0855:[C]([C])[C][C]c([c][c])[c];109.1019:[C]([C])[C][C][C][C][C][C];117.0702:[C]([C])[C]c1[c][c][c][c][c]1;119.0852:[C]([C])[C]c1[c][c][c][c][c]1;122.105:[C]([C])[C][C][C][C]c([c])[c];131.0853:[C]([C])[C][C]c1[c][c][c][c][c]1;133.1009:[C]([C])[C][C]c1[c][c][c][c][c]1;135.1171:[C]([C])[C][C][C][C]c([c][c])[c];137.0969:[C]([C])[C][C][C][C][C][C][C]=O;143.0862:[C]([C])[C][C][C]c1[c][c][c][c][c]1;145.1005:[C]([C])[C][C][C]c1[c][c][c][c][c]1;147.0816:[C]([C])[C][C]c1[c][c]c([c][c]1)[O];147.1161:[C]([C])[C][C][C]c1[c][c][c][c][c]1;157.1005:[C]([C])[C][C][C][C]c1[c][c][c][c][c]1;159.1162:[C]([C])[C][C][C][C]c1[c][c][c][c][c]1;161.1347:[C]([C])[C][C][C][C]c1[c][c][c][c][c]1;165.0905:[C]([C])[C]c1[c][c]c2c([c]1)O[C]O2;171.1161:[C]([C])[C][C][C][C][C]c1[c][c][c][c][c]1;175.1482:[C]([C])[C][C][C][C][C]c1[c][c][c][c][c]1;201.1651:[C][C][C][C][C][C][C][C][C]c1[c][c][c][c][c]1;213.1645:[C]([C][C][C][C][C][C][C][C]c1[c][c][c][c][c]1)[C];215.1791:[C]([C][C][C][C][C][C][C][C]c1[c][c][c][c][c]1)[C];255.2116:[C]([C][C][C][C][C][C][C][C]c1[c][c][c][c][c]1)[C][C][C][C];259.1663:[C]([C][C][C][C][C][C][C][C]c1[c][c]c(c([c]1)[O])[O])[C][C];261.1809:[C]([C][C][C][C][C][C][C][C]c1[c][c]c2c([c]1)O[C]O2)[C];273.1824:[C]([C][C][C][C][C][C][C][C]c1[c][c]c(c([c]1)[O])[O])[C][C][C];355.2622:[C]([C][C][C][C][C][C][C][C]c1[c][c]c2c([c]1)O[C]O2)[C][C][C][C][C][C][C][C];356.2664:[C]([C][C][C][C][C][C][C][C]c1[c][c]c2c([c]1)O[C]O2)[C][C][C][C][C][C][C][C];357.2695:[C]([C][C][C][C][C][C][C][C]c1[c][c][c]c([c]1)O[C])[C][C][C][C][C][C][C][C]=O;373.2707:[C]([C][C][C][C][C][C][C][C]c1[c][c]c2c([c]1)O[C]O2)[C][C][C][C][C][C][C][C]=O 390.277009696 CNP0301956 C24H38O4 67.0565:[C5H9-2H]+;79.0534:[C6H7]+;83.0501:[C5H7O]+;91.0542:[C7H5+H]+H+;93.0702:[C7H9]+;95.0848:[C7H13-2H]+;105.0698:[C8H7+H]+H+;107.0855:[C8H11]+;109.1019:[C8H15-2H]+;117.0702:[C9H9]+;119.0852:[C9H9+H]+H+;122.105:[C9H14]+;131.0853:[C10H11]+;133.1009:[C10H11+H]+H+;135.1171:[C10H15]+;137.0969:[C9H15O-2H]+;143.0862:[C11H13-2H]+;145.1005:[C11H13]+;147.0816:[C10H11O]+;147.1161:[C11H13+H]+H+;157.1005:[C12H15-2H]+;159.1162:[C12H15]+;161.1347:[C12H15+H]+H+;165.0905:[C10H11O2+H]+H+;171.1161:[C13H17-2H]+;175.1482:[C13H17+H]+H+;201.1651:[C15H21]+;213.1645:[C16H23-2H]+;215.1791:[C16H23]+;255.2116:[C19H29-2H]+;259.1663:[C17H25O2-2H]+;261.1809:[C17H25O2]+;273.1824:[C18H27O2-2H]+;355.2622:[C24H36O2-H]+;356.2664:[C24H36O2]+;357.2695:[C24H37O2]+;373.2707:[C24H36O3]+H+ UHFFFAOYSA FHATWZWQYFABGM 422.05348363215455 67.0565_36.3;79.0534_38.1;83.0501_45.4;91.0542_90.8;93.0702_127.1;95.0848_89.9;105.0698_109.0;107.0855_127.1;109.1019_66.3;117.0702_48.1;119.0852_163.5;122.105_42.7;131.0853_78.1;133.1009_99.9;135.1171_44.5;137.0969_36.3;143.0862_69.0;145.1005_127.1;147.0816_51.8;147.1161_76.3;157.1005_36.3;159.1162_81.7;161.1347_43.6;165.0905_40.9;171.1161_54.5;175.1482_79.9;201.1651_67.2;213.1645_56.3;215.1791_47.2;255.2116_38.1;259.1663_49.0;261.1809_40.9;273.1824_69.9;355.2622_999.0;356.2664_263.4;357.2695_38.1;373.2707_40.0 37 44 1076 1076_CNP0301956 0.9318756748761251 0.8932105437548017 InChI=1S/C24H38O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-20,25H,4-13H2,1-3H3,(H,27,28) 1144.0;1244.0;1156.0;796.0;708.0;796.0;1156.0;1156.0;696.0;1056.0;1244.0;1156.0;720.0;1044.0;820.0;920.0;360.0;1056.0;1144.0;1044.0;1244.0;1156.0;1156.0;1244.0 2 67.0565:[C][C][C]([C])[C];79.0534:[C]1[C][C][C]([C])[C]1;83.0501:[C]([C][C][C])[C]=O;93.0702:[C]1[C][C][C][C][C]1[C];95.0848:[C]1[C][C][C][C][C]1[C];107.0855:[C]1[C][C][C][C]([C])[C]1[C];109.1019:[C]1[C][C]([C][C])[C]([C])[C]1;122.105:[C][C][C]1[C][C][C][C][C]1[C];135.1171:[C]1[C][C]([C]([C])[C][C])[C]([C])[C]1;137.0969:[C]1[C][C]([C][C])C([C])([C]1)[C]=O;147.0816:[C]1[C][C]C2([C])[C]1[C][C][C]C2=O;147.1161:[C]1[C][C]2[C][C][C][C]C2([C])[C][C]1;161.1347:[C]1[C][C]2[C][C][C][C]C2([C])[C]([C])[C]1;165.0905:[C]1[C][C]([C][C][C]C(=O)[O])[C]([C])[C]1;259.1663:[C]([C])[C]1[C]2[C][C][C]([C]([C])[C][C][C]=O)C2([C])C([C][C]1)=O;261.1809:[C]1[C][C]2[C][C]([C][C]C2([C])[C]3[C]C([C]([C])[C]([C])[C]13)=O)[O];273.1824:[C]1[C][C]2[C][C]([C][C][C]2[C]3[C]C(C4([C])[C][C][C][C]4[C]13)=O)[O];299.2005:[C]1[C][C][C]([C])[C]2[C]C(C3([C])[C]([C][C][C]3[C]12)[C]([C])[C][C][C]=O)=O;319.2409:[C]1[C][C][C]([C])[C]2[C]C(C3([C])[C]([C][C][C]3[C]12)[C]([C])[C][C]C(=O)[O])=O;345.2038:[C]1[C][C]([C][C][C]C(=O)[O])C2([C])[C]1[C][C]([C]C2=O)C3([C])[C][C][C]([C][C]3)[O];355.2622:[C]1[C][C]2[C][C][C][C]C2([C])[C]3[C]C(C4([C])[C]([C][C][C]4[C]13)[C]([C])[C][C][C]=O)=O;356.2664:[C]1[C][C]2[C][C][C][C]C2([C])[C]3[C]C(C4([C])[C]([C][C][C]4[C]13)[C]([C])[C][C][C]=O)=O;357.2695:[C]1[C][C]2[C][C][C][C]C2([C])[C]3[C]C(C4([C])[C]([C][C][C]4[C]13)[C]([C])[C][C][C]=O)=O;373.2707:[C]1[C][C]2[C][C][C][C]C2([C])[C]3[C]C(C4([C])[C]([C][C][C]4[C]13)[C]([C])[C][C]C(=O)[O])=O 390.277009696 CNP0303607 C24H38O4 67.0565:[C5H8-H]+;79.0534:[C6H9-2H]+;83.0501:[C5H7O]+;93.0702:[C7H10-H]+;95.0848:[C7H10]+H+;107.0855:[C8H12-H]+;109.1019:[C8H13]+;122.105:[C9H14]+;135.1171:[C10H16-H]+;137.0969:[C9H13O]+;147.0816:[C10H13O-2H]+;147.1161:[C11H16-H]+;161.1347:[C12H18-H]+;165.0905:[C10H15O2-2H]+;259.1663:[C17H24O2-H]+;261.1809:[C17H26O2-H]+;273.1824:[C18H26O2-H]+;299.2005:[C20H28O2-H]+;319.2409:[C20H30O3]+H+;345.2038:[C21H31O4-2H]+;355.2622:[C24H34O2]+H+;356.2664:[C24H34O2+H]+H+;357.2695:[C24H34O2+2H]+H+;373.2707:[C24H36O3]+H+ UHFFFAOYSA CVNYHSDFZXHMMJ 420.6231323315207 67.0565_36.3;79.0534_38.1;83.0501_45.4;93.0702_127.1;95.0848_89.9;107.0855_127.1;109.1019_66.3;122.105_42.7;135.1171_44.5;137.0969_36.3;147.0816_51.8;147.1161_76.3;161.1347_43.6;165.0905_40.9;259.1663_49.0;261.1809_40.9;273.1824_69.9;299.2005_40.9;319.2409_48.1;345.2038_47.2;355.2622_999.0;356.2664_263.4;357.2695_38.1;373.2707_40.0 24 44 1076 1076_CNP0303607 0.9787698264014192 0.8893123456628957 InChI=1S/C24H38O4/c1-15(2)20(25)28-14-17-13-24-11-8-18-22(3,19(24)7-6-16(17)12-24)9-5-10-23(18,4)21(26)27/h15-19H,5-14H2,1-4H3,(H,26,27) 1144.0;1056.0;1492.0;1392.0;1244.0;1044.0;1044.0;1244.0;1044.0;1244.0;1044.0;1056.0;1256.0;1492.0;1044.0;1044.0;1244.0;1144.0;1244.0;796.0;796.0;896.0;360.0;1244.0;1203.0;1103.0;1103.0;360.0 2 67.0565:[C][C][C][C][C];83.0501:[C]([C])[C]([C])[C]=O;93.0702:[C]1[C][C][C][C]([C])[C]1;95.0848:[C]1[C][C][C][C]([C])[C]1;105.0698:[C]1[C][C]2[C][C]([C][C]2)[C]1;107.0855:[C]1[C][C]2[C][C]([C][C]2)[C]1;109.1019:[C]1[C][C][C]([C])[C][C]1[C];119.0852:[C]1[C][C]2[C]C([C])([C][C]2)[C]1;122.105:[C]1[C][C][C]([C])[C]([C])[C]1[C];133.1009:[C]1[C][C]2[C]C([C][C])([C][C]2)[C]1;135.1171:[C]1[C][C]2[C]C([C][C])([C][C]2)[C]1;137.0969:[C]1[C][C]C([C])([C][C]1[C])[C]=O;147.1161:[C]1[C][C]2[C]C([C][C])([C][C]2[C])[C]1;161.1347:[C]1[C][C][C]C2([C][C][C][C]([C])[C]12)[C];165.0905:[C]1[C][C]2[C][C]([C][C]2[C]O[C]=O)[C]1;175.1482:[C]1[C][C]2[C]C3([C][C][C][C]([C])[C]13)[C][C]2;201.1651:[C]1[C][C]2[C]C3([C][C][C]C([C])([C][C])[C]13)[C][C]2;215.1791:[C]1[C][C][C][C]2[C][C][C]3C([C])([C][C][C][C]3[C])[C]12;259.1663:[C]1[C][C]2[C]C3([C][C][C][C]([C])[C]13)[C][C]2[C]OC([C][C])=O;261.1809:[C]1[C][C][C][C]2[C][C][C]3C([C])([C][C][C]C3([C])C(=O)[O])[C]12;273.1824:[C]1[C][C]2[C]C3([C][C][C]4[C]([C][C][C]C4([C])C(=O)[O])[C]13)[C][C]2;299.2005:[C]1[C][C]2[C]C3([C][C][C]4C([C])([C][C][C][C]4[C])[C]13)[C][C]2[C]O[C]=O;319.2409:[C]1[C][C]2[C]C3([C][C][C]4C([C])([C][C][C]C4([C])C(=O)[O])[C]13)[C][C]2[C][O];345.2038:[C]1[C][C]C([C])([C]2[C][C]C3([C][C][C]([C]3)[C]OC([C][C])=O)[C]C12[C])C(=O)[O];355.2622:[C]1[C][C]2[C]C3([C][C][C]4C([C])([C][C][C]C4([C])[C]=O)[C]13)[C][C]2[C]O[C][C]([C])[C];356.2664:[C]1[C][C]2[C]C3([C][C][C]4C([C])([C][C][C]C4([C])[C]=O)[C]13)[C][C]2[C]O[C][C]([C])[C];357.2695:[C]1[C][C]2[C]C3([C][C][C]4C([C])([C][C][C]C4([C])[C]=O)[C]13)[C][C]2[C]O[C][C]([C])[C];373.2707:[C]1[C][C]2[C]C3([C][C][C]4C([C])([C][C][C]C4([C])[C]=O)[C]13)[C][C]2[C]OC([C]([C])[C])=O 390.277009696 CNP0311228 C24H38O4 67.0565:[C5H8-H]+;83.0501:[C5H6O]+H+;93.0702:[C7H10-H]+;95.0848:[C7H10]+H+;105.0698:[C8H11-2H]+;107.0855:[C8H11]+;109.1019:[C8H12]+H+;119.0852:[C9H13-2H]+;122.105:[C9H14]+;133.1009:[C10H15-2H]+;135.1171:[C10H15]+;137.0969:[C9H12O]+H+;147.1161:[C11H17-2H]+;161.1347:[C12H18-H]+;165.0905:[C10H13O2]+;175.1482:[C13H19]+;201.1651:[C15H23-2H]+;215.1791:[C16H24-H]+;259.1663:[C17H25O2-2H]+;261.1809:[C17H26O2-H]+;273.1824:[C18H26O2-H]+;299.2005:[C20H29O2-2H]+;319.2409:[C20H31O3]+;345.2038:[C21H31O4-2H]+;355.2622:[C24H36O2-H]+;356.2664:[C24H36O2]+;357.2695:[C24H36O2]+H+;373.2707:[C24H36O3]+H+ UHFFFAOYSA ZNGMRHUGNLNISR 418.787425953746 67.0565_36.3;83.0501_45.4;93.0702_127.1;95.0848_89.9;105.0698_109.0;107.0855_127.1;109.1019_66.3;119.0852_163.5;122.105_42.7;133.1009_99.9;135.1171_44.5;137.0969_36.3;147.1161_76.3;161.1347_43.6;165.0905_40.9;175.1482_79.9;201.1651_67.2;215.1791_47.2;259.1663_49.0;261.1809_40.9;273.1824_69.9;299.2005_40.9;319.2409_48.1;345.2038_47.2;355.2622_999.0;356.2664_263.4;357.2695_38.1;373.2707_40.0 28 44 1076 1076_CNP0311228 0.9589593375574074 0.8808243481375223 InChI=1S/C24H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-18-21(25)19-22(26)23(20)24(27)28/h7-8,18-19,25-26H,2-6,9-17H2,1H3,(H,27,28) 796.0;696.0;1772.0;796.0;1572.0;696.0;896.0;1772.0;796.0;1191.0;1772.0;720.0;796.0;820.0;920.0;360.0;896.0;1772.0;1572.0;708.0;796.0;348.0;1772.0 2 67.0565:[C]([C])[C][C]=[C];79.0534:[C]([C])[C][C][c][c];83.0501:[C]([C])[c][c][c][O];93.0702:[C]([C])[C][C][C][c][c];95.0848:[C]([C])[C][C][C][C]=[C];107.0855:[C]([C])[C][C][C][C][c][c];109.1019:[C]([C])[C][C][C][C]=[C][C];122.105:[C]([C])[C][C][C][C]=[C][C][C];135.1171:[C]([C])[C][C][C][C][C][C][c][c];137.0969:[C]([C])[C][C][C][c][c]c([c])[O];149.0226:c1([C])[c][c][c]c(c1C(=O)[O])[O];165.0905:[C]([C])[C][C]c1[c]c([c]c([c]1)[O])[O];167.0334:c1([C])[c]c([c]c(c1C(=O)[O])[O])[O];175.1482:[C](=[C])[C][C][C][C][C][C][C][C][C][c][c];259.1663:[C](=[C])[C][C][C][C][C][C][C][C][C]c1[c]c([c]c([c]1)[O])[O];261.1809:[C](=[C])[C][C][C][C][C][C][C][C][C]c1[c]c([c]c([c]1)[O])[O];273.1824:[C]([C])=[C][C][C][C][C][C][C][C][C][C]c1[c]c([c]c([c]1)[O])[O];299.2005:[C]([C])[C][C]=[C][C][C][C][C][C][C][C][C][C]c1[c]c([c]c([c]1)[O])[O];319.2409:[C]([C])[C]=[C][C][C][C][C][C][C][C][C][C]c1[c]c([c]c(c1[C][O])[O])[O];355.2622:[C]([C])[C][C][C][C][C]=[C][C][C][C][C][C][C][C][C][C]c1[c][c][c][c]c1C(=O)[O];356.2664:[C]([C])[C][C][C][C][C]=[C][C][C][C][C][C][C][C][C][C]c1[c][c][c][c]c1C(=O)[O];357.2695:[C]([C])[C][C][C][C][C]=[C][C][C][C][C][C][C][C][C][C]c1[c][c][c][c]c1C(=O)[O];373.2707:[C]([C])[C][C][C][C][C]=[C][C][C][C][C][C][C][C][C][C]c1[c][c][c]c(c1C(=O)[O])[O] 390.277009696 CNP0286298 C24H38O4 67.0565:[C5H8-H]+;79.0534:[C6H9-2H]+;83.0501:[C5H6O]+H+;93.0702:[C7H11-2H]+;95.0848:[C7H12-H]+;107.0855:[C8H13-2H]+;109.1019:[C8H14-H]+;122.105:[C9H16-2H]+;135.1171:[C10H17-2H]+;137.0969:[C9H13O]+;149.0226:[C8H5O3]+;165.0905:[C10H11O2+H]+H+;167.0334:[C8H7O4]+;175.1482:[C13H21-2H]+;259.1663:[C17H23O2]+;261.1809:[C17H23O2+H]+H+;273.1824:[C18H25O2]+;299.2005:[C20H29O2-2H]+;319.2409:[C20H29O3+H]+H+;355.2622:[C24H34O2]+H+;356.2664:[C24H34O2+H]+H+;357.2695:[C24H34O2+2H]+H+;373.2707:[C24H36O3]+H+ UHFFFAOYSA OECLBKHEMNCHIB 414.79033016114994 67.0565_36.3;79.0534_38.1;83.0501_45.4;93.0702_127.1;95.0848_89.9;107.0855_127.1;109.1019_66.3;122.105_42.7;135.1171_44.5;137.0969_36.3;149.0226_208.9;165.0905_40.9;167.0334_38.1;175.1482_79.9;259.1663_49.0;261.1809_40.9;273.1824_69.9;299.2005_40.9;319.2409_48.1;355.2622_999.0;356.2664_263.4;357.2695_38.1;373.2707_40.0 23 44 1076 1076_CNP0286298 0.9193325245397317 0.8662790221292972 InChI=1S/C24H38O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-15,17-20,22,26H,4-13H2,1-3H3,(H,27,28) 1144.0;1244.0;1244.0;796.0;708.0;796.0;1244.0;796.0;1044.0;1244.0;1244.0;720.0;1044.0;820.0;920.0;360.0;1144.0;1244.0;1044.0;1156.0;1244.0;1044.0;1244.0 2 67.0565:[C][C][C]([C])[C];79.0534:[C]1[C][C][C]([C])[C]1;83.0501:[C]([C][C][C])[C]=O;93.0702:[C]1[C][C]C([C])([C])[C]1;95.0848:[C]1[C][C]C([C])([C])[C]1;107.0855:[C]1[C][C]([C][C])[C]([C])[C]1;109.1019:[C]1[C][C]([C][C])[C]([C])[C]1;122.105:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;133.1009:[C]1[C][C]C2([C])[C][C][C][C][C]12;135.1171:[C]1[C][C]C2([C])[C][C][C][C][C]12;137.0969:[C]1[C]C([C][C]([C][C])[C]1[C])=O;161.1347:[C]1[C][C]([C][C])C2([C])[C][C][C][C][C]12;165.0905:[C]1[C]C([C][C]2[C][C]([C][C][C]12)[O])=O;175.1482:[C]1[C][C]([C]([C])[C])C2([C])[C][C][C][C][C]12;259.1663:[C]1[C][C][C]([C])[C]1[C]2[C]C3([C])[C][C]C([C][C]3[C][C]2[O])=O;261.1809:[C]1[C]C([C][C]2[C][C]([C]3[C]([C])[C]([C])[C][C][C]3C12[C])[O])=O;273.1824:[C]1[C][C]C2([C])[C][C][C]3[C]([C]12)[C]([C][C]4[C]C([C][C][C]43)=O)[O];319.2409:[C]1[C][C]([C]([C])[C][C]C(=O)[O])C2([C])[C][C][C]3[C]([C]12)[C]([C][C][C]3[C])[O];345.2038:[C]1[C][C]([C][C][C]C(=O)[O])C2([C])[C][C][C]3[C]([C]12)[C]([C][C]([C][C]=O)[C]3[C])[O];355.2622:[C]1[C][C]([C]([C])[C][C][C]=O)C2([C])[C][C][C]3[C]([C]12)[C][C][C]4[C]C([C][C]C43[C])=O;356.2664:[C]1[C][C]([C]([C])[C][C][C]=O)C2([C])[C][C][C]3[C]([C]12)[C][C][C]4[C]C([C][C]C43[C])=O;357.2695:[C]1[C][C]([C]([C])[C][C][C]=O)C2([C])[C][C][C]3[C]([C]12)[C][C][C]4[C]C([C][C]C43[C])=O;373.2707:[C]1[C][C]([C]([C])[C][C]C(=O)[O])C2([C])[C][C][C]3[C]([C]12)[C][C][C]4[C]C([C][C]C43[C])=O 390.277009696 CNP0091894 C24H38O4 67.0565:[C5H8-H]+;79.0534:[C6H9-2H]+;83.0501:[C5H7O]+;93.0702:[C7H11-2H]+;95.0848:[C7H11]+;107.0855:[C8H13-2H]+;109.1019:[C8H13]+;122.105:[C9H15-H]+;133.1009:[C10H15-2H]+;135.1171:[C10H15]+;137.0969:[C9H11O+H]+H+;161.1347:[C12H19-2H]+;165.0905:[C10H13O2]+;175.1482:[C13H21-2H]+;259.1663:[C17H25O2-2H]+;261.1809:[C17H26O2-H]+;273.1824:[C18H26O2-H]+;319.2409:[C20H32O3-H]+;345.2038:[C21H31O4-2H]+;355.2622:[C24H34O2]+H+;356.2664:[C24H34O2+H]+H+;357.2695:[C24H34O2+2H]+H+;373.2707:[C24H36O3]+H+ UHFFFAOYSA KNVADAPHVNKTEP 407.9407686225635 67.0565_36.3;79.0534_38.1;83.0501_45.4;93.0702_127.1;95.0848_89.9;107.0855_127.1;109.1019_66.3;122.105_42.7;133.1009_99.9;135.1171_44.5;137.0969_36.3;161.1347_43.6;165.0905_40.9;175.1482_79.9;259.1663_49.0;261.1809_40.9;273.1824_69.9;319.2409_48.1;345.2038_47.2;355.2622_999.0;356.2664_263.4;357.2695_38.1;373.2707_40.0 23 44 1076 1076_CNP0091894 0.9657865676275137 0.8662721076565538 InChI=1S/C24H38O4/c1-20(17-23(2)19-24(3,28-27-23)18-22(25)26)13-9-6-4-5-7-10-14-21-15-11-8-12-16-21/h8,11-12,15-16,20H,4-7,9-10,13-14,17-19H2,1-3H3,(H,25,26) 1256.0;448.0;1042.0;348.0;448.0;1256.0;348.0;448.0;1256.0;348.0;1572.0;348.0;448.0;348.0;348.0;348.0;796.0;796.0;1256.0;1256.0;1830.0;1684.0;1066.0;966.0;820.0;360.0 2 67.0565:[C]([C])[C][C][C];79.0534:[c]1[c][c][c][c][c]1;83.0501:[C]([C])[C][C]([C])[O];91.0542:[c]1[c][c][c]c([C])[c]1;93.0702:[c]1[c][c][c]c([C])[c]1;95.0848:[C]([C])[C]([C])[C][C][C];105.0698:[c]1[c][c][c]c([C][C])[c]1;107.0855:[c]1[c][c][c]c([C][C])[c]1;109.1019:[C]([C])[C][C]([C])[C][C][C];119.0852:[C]([C])[C]c1[c][c][c][c][c]1;122.105:[C]([C])[C][C][C]c([c][c])[c];133.1009:[C]([C])[C][C]c1[c][c][c][c][c]1;135.1171:[C]([C])[C][C]c1[c][c][c][c][c]1;147.1161:[C]([C])[C][C][C]c1[c][c][c][c][c]1;161.1347:[C]([C][C])[C][C][C]c1[c][c][c][c][c]1;175.1482:[C]([C][C][C])[C][C][C]c1[c][c][c][c][c]1;201.1651:[C]([C][C][C][C][C])[C][C][C]c1[c][c][c][c][c]1;215.1791:[C]([C][C][C][C][C][C])[C][C][C]c1[c][c][c][c][c]1;255.2116:[C]([C][C][C][C][C][C][C]([C])[C])[C][C][C]c1[c][c][c][c][c]1;273.1824:[C]([C][C][C][C][C][C][C]([C])O[O])[C][C][C]c1[c][c][c][c][c]1;311.2562:[C]([C][C][C][C][C]([C])[C][C]([C])[C]C([C])([C]C(=O)[O])[O])[C][C][C][c];319.2409:[C]([C][C][C][C][C]([C])[C]C1([C])[C]C([C])([C][C]=O)OO1)[C][C][C][c][c];355.2622:[C]([C][C][C][C][C]([C])[C][C]([C])[C]C([C])([C][C]=O)[O])[C][C][C]c1[c][c][c][c][c]1;356.2664:[C]([C][C][C][C][C]([C])[C][C]([C])[C]C([C])([C][C]=O)[O])[C][C][C]c1[c][c][c][c][c]1;357.2695:[C]([C][C][C][C][C]([C])[C][C]([C])[C][C]([C])[C]C(=O)[O])[C][C][C]c1[c][c][c][c][c]1;373.2707:[C]([C][C][C][C][C]([C])[C]C1([C])[C]C([C])([C][C]=O)OO1)[C][C][C]c2[c][c][c][c][c]2 390.277009696 CNP0311791 C24H38O4 67.0565:[C5H9-2H]+;79.0534:[C6H5+H]+H+;83.0501:[C5H9O-2H]+;91.0542:[C7H7]+;93.0702:[C7H7+H]+H+;95.0848:[C7H13-2H]+;105.0698:[C8H9]+;107.0855:[C8H9+H]+H+;109.1019:[C8H15-2H]+;119.0852:[C9H11]+;122.105:[C9H13]+H+;133.1009:[C10H13]+;135.1171:[C10H13+H]+H+;147.1161:[C11H15]+;161.1347:[C12H17]+;175.1482:[C13H19]+;201.1651:[C15H22-H]+;215.1791:[C16H24-H]+;255.2116:[C19H29-2H]+;273.1824:[C18H27O2-2H]+;311.2562:[C19H33O3+H]+H+;319.2409:[C20H32O3-H]+;355.2622:[C24H37O2-2H]+;356.2664:[C24H37O2-H]+;357.2695:[C24H38O2-H]+;373.2707:[C24H36O3]+H+ UHFFFAOYSA ZYFCXJKANKAQQT 407.9375125177133 67.0565_36.3;79.0534_38.1;83.0501_45.4;91.0542_90.8;93.0702_127.1;95.0848_89.9;105.0698_109.0;107.0855_127.1;109.1019_66.3;119.0852_163.5;122.105_42.7;133.1009_99.9;135.1171_44.5;147.1161_76.3;161.1347_43.6;175.1482_79.9;201.1651_67.2;215.1791_47.2;255.2116_38.1;273.1824_69.9;311.2562_37.2;319.2409_48.1;355.2622_999.0;356.2664_263.4;357.2695_38.1;373.2707_40.0 26 44 1076 1076_CNP0311791 0.9186041501556003 0.8648337724333205 InChI=1S/C24H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(25)23-21(26)18-19-22(27)24(23)28/h9-12,22,26-27H,2-8,13-19H2,1H3 696.0;1244.0;796.0;1044.0;796.0;1244.0;796.0;1044.0;696.0;1244.0;796.0;720.0;696.0;820.0;920.0;360.0;696.0;796.0;960.0;1772.0;908.0;1044.0;1244.0 2 67.0565:[C]([C])=[C][C]=[C];79.0534:[C]([C])[C]=[C][C]=[C];83.0501:[C]([C])[C][C][C]=O;93.0702:[C]([C])[C][C]=[C][C]=[C];95.0848:[C]([C])[C][C]=[C][C]=[C];107.0855:[C]([C])[C][C][C]=[C][C]=[C];109.1019:[C]([C])[C][C][C]=[C][C]=[C];122.105:[C]([C])[C][C][C][C]=[C][C]=[C];135.1171:[C]([C])[C][C][C][C][C]=[C][C]=[C];137.0969:[C]([C])=[C][C][C][C][C][C][C]=O;147.0816:[C]([C])=[C][C][C][C][C][C]C([C])=O;149.0226:[C]1[C][C]=C(C([C])=O)C([C]1[O])=O;165.0905:[C](=[C])[C][C][C][C][C]C([C]=[C][O])=O;167.0334:[C]([C])[C]C(C(=[C][O])C([C][O])=O)=O;259.1663:[C]([C])[C][C][C][C]=[C][C]=[C][C][C][C][C][C]C([C]=[C][O])=O;261.1809:[C]([C])[C][C][C][C]=[C][C]=[C][C][C][C][C][C]C([C]=[C][O])=O;273.1824:[C]([C])[C][C][C][C][C]=[C][C]=[C][C][C][C][C][C]C([C]=[C][O])=O;319.2409:[C]([C])[C][C][C][C]=[C][C]=[C][C][C][C][C][C]C([C]=C([C][C][C][O])[O])=O;345.2038:[C]([C])[C][C][C][C][C][C]=[C][C]=[C][C][C][C][C][C]C(C(=[C][O])C([C][O])=O)=O;355.2622:[C]([C])[C][C][C][C][C][C][C]=[C][C]=[C][C][C][C][C][C]C(C1=[C][C][C][C]C1=O)=O;356.2664:[C]([C])[C][C][C][C][C][C][C]=[C][C]=[C][C][C][C][C][C]C(C1=[C][C][C][C]C1=O)=O;357.2695:[C]([C])[C][C][C][C][C][C][C]=[C][C]=[C][C][C][C][C][C]C(C1=[C][C][C][C]C1=O)=O;373.2707:[C]([C])[C][C][C][C][C][C][C]=[C][C]=[C][C][C][C][C][C]C(C1=[C][C][C][C](C1=O)[O])=O 390.277009696 CNP0169831 C24H38O4 67.0565:[C5H6]+H+;79.0534:[C6H8-H]+;83.0501:[C5H8O-H]+;93.0702:[C7H10-H]+;95.0848:[C7H10]+H+;107.0855:[C8H12-H]+;109.1019:[C8H12]+H+;122.105:[C9H14]+;135.1171:[C10H16-H]+;137.0969:[C9H13O]+;147.0816:[C10H13O-2H]+;149.0226:[C8H7O3-2H]+;165.0905:[C10H13O2]+;167.0334:[C8H9O4-2H]+;259.1663:[C17H25O2-2H]+;261.1809:[C17H25O2]+;273.1824:[C18H27O2-2H]+;319.2409:[C20H31O3]+;345.2038:[C21H31O4-2H]+;355.2622:[C24H34O2]+H+;356.2664:[C24H34O2+H]+H+;357.2695:[C24H34O2+2H]+H+;373.2707:[C24H36O3]+H+ UHFFFAOYSA DJAMNFKMIMRSJC 407.2601838955097 67.0565_36.3;79.0534_38.1;83.0501_45.4;93.0702_127.1;95.0848_89.9;107.0855_127.1;109.1019_66.3;122.105_42.7;135.1171_44.5;137.0969_36.3;147.0816_51.8;149.0226_208.9;165.0905_40.9;167.0334_38.1;259.1663_49.0;261.1809_40.9;273.1824_69.9;319.2409_48.1;345.2038_47.2;355.2622_999.0;356.2664_263.4;357.2695_38.1;373.2707_40.0 23 44 1076 1076_CNP0169831 0.9228409827917963 0.8554855986313857 InChI=1S/C24H38O4/c1-23(27,19-24(2)21(25)18-22(26)28-24)17-13-8-6-4-3-5-7-10-14-20-15-11-9-12-16-20/h9,11-12,15-16,21,25,27H,3-8,10,13-14,17-19H2,1-2H3 1324.0;908.0;448.0;1256.0;348.0;448.0;1932.0;1572.0;1684.0;348.0;448.0;720.0;1572.0;820.0;920.0;348.0;360.0;1572.0;348.0;448.0;348.0;348.0;348.0 2 67.0565:[c]([c][c][c])[c];79.0534:[c]1[c][c][c][c][c]1;83.0501:[C]([C])([C][C][C])[O];91.0542:[c]1[c][c][c]c([C])[c]1;93.0702:[c]1[c][c][c]c([C])[c]1;95.0848:[C]([C])[C][C][C][c][c];105.0698:[c]1[c][c][c]c([C][C])[c]1;107.0855:[c]1[c][c][c]c([C][C])[c]1;109.1019:[C]([C])[C][C][C][c][c][c];119.0852:[C]([C])[C]c1[c][c][c][c][c]1;122.105:[C]([C])[C][C][C]c([c][c])[c];133.1009:[C]([C])[C][C]c1[c][c][c][c][c]1;135.1171:[C]([C])[C][C]c1[c][c][c][c][c]1;147.1161:[C]([C])[C][C][C]c1[c][c][c][c][c]1;161.1347:[C][C][C][C][C][C]c1[c][c][c][c][c]1;175.1482:[C]([C][C][C][C][C]c1[c][c][c][c][c]1)[C];255.2116:[C]([C][C][C][C][C]c1[c][c][c][c][c]1)[C][C][C][C][C]([C])[C];311.2562:[C]([C][C][C][C][C][c][c])[C][C][C][C]C([C])([C]C([C])([C]([C])[O])[O])[O];319.2409:[C]([C][C][C][C][C][c][c])[C][C][C][C]C([C])([C]C1([C])[C][C]C(=O)O1)[O];355.2622:[C]([C][C][C][C][C]c1[c][c][c][c][c]1)[C][C][C][C][C]([C])[C]C2([C])[C][C]C(=O)O2;356.2664:[C]([C][C][C][C][C]c1[c][c][c][c][c]1)[C][C][C][C][C]([C])[C]C2([C])[C][C]C(=O)O2;357.2695:[C]([C][C][C][C][C]c1[c][c][c][c][c]1)[C][C][C][C][C]([C])[C]C2([C])[C][C]C(=O)O2;373.2707:[C]([C][C][C][C][C]c1[c][c][c][c][c]1)[C][C][C][C]C([C])([C]C2([C])[C][C]C(=O)O2)[O] 390.277009696 CNP0429057 C24H38O4 67.0565:[C5H5+H]+H+;79.0534:[C6H5+H]+H+;83.0501:[C5H9O-2H]+;91.0542:[C7H7]+;93.0702:[C7H7+H]+H+;95.0848:[C7H11]+;105.0698:[C8H9]+;107.0855:[C8H9+H]+H+;109.1019:[C8H12]+H+;119.0852:[C9H11]+;122.105:[C9H13]+H+;133.1009:[C10H13]+;135.1171:[C10H13+H]+H+;147.1161:[C11H15]+;161.1347:[C12H17]+;175.1482:[C13H19]+;255.2116:[C19H29-2H]+;311.2562:[C19H34O3]+H+;319.2409:[C20H32O3-H]+;355.2622:[C24H34O2]+H+;356.2664:[C24H34O2+H]+H+;357.2695:[C24H34O2+2H]+H+;373.2707:[C24H36O3]+H+ UHFFFAOYSA GFBQUZIAOMGAPQ 402.8580211874655 67.0565_36.3;79.0534_38.1;83.0501_45.4;91.0542_90.8;93.0702_127.1;95.0848_89.9;105.0698_109.0;107.0855_127.1;109.1019_66.3;119.0852_163.5;122.105_42.7;133.1009_99.9;135.1171_44.5;147.1161_76.3;161.1347_43.6;175.1482_79.9;255.2116_38.1;311.2562_37.2;319.2409_48.1;355.2622_999.0;356.2664_263.4;357.2695_38.1;373.2707_40.0 23 44 1076 1076_CNP0429057 0.9115346557653078 0.8380359571824262 InChI=1S/C24H38O4/c1-22(2)17-8-6-14-15-7-5-13-12-28-21(27)20(13)24(15,4)19(26)11-16(14)23(17,3)10-9-18(22)25/h5,14-21,25-27H,6-12H2,1-4H3 1156.0;1244.0;1244.0;1056.0;1156.0;1492.0;696.0;1392.0;1244.0;720.0;1492.0;820.0;1392.0;920.0;360.0;1056.0;1156.0;1244.0;1056.0;1156.0 2 67.0565:[C]([C])[C]([C])[C];83.0501:[C][C][C]([C][C])[O];93.0702:[C]1[C][C][C][C]([C])[C]1;95.0848:[C]1[C][C][C][C]([C])[C]1;107.0855:[C]1[C][C][C]([C])[C]([C])[C]1;109.1019:[C]1[C][C][C]([C])[C]([C])[C]1;122.105:[C]1[C][C]C([C])([C])[C][C]1[C];135.1171:[C]1[C][C]C([C])([C])[C]([C])[C]1[C];137.0969:[C]1[C][C]([C]([C])[C]([C])[C]1[C])[O];165.0905:[C]1[C]=C2[C]O[C]([C]2C([C])([C]1)[C])[O];175.1482:[C]1[C][C][C]C2([C])[C][C][C]C([C])([C])[C]12;261.1809:[C]1[C][C]2[C][C]([C])[C]([C][C]2C3([C])[C][C][C]([C]([C])[C]13)[O])[O];273.1824:[C]1[C]=C2[C]O[C]([C]2C3([C])[C]1[C]4[C][C][C][C]([C])[C]4[C][C]3)[O];299.2005:[C]1[C]=C2[C]O[C]([C]2C3([C])[C]1[C]4[C][C][C]C([C])([C][C])[C]4[C][C]3)[O];319.2409:[C]1[C]=C2[C]O[C]([C]2C3([C])[C]1[C]4[C][C][C]C([C])([C][C])[C]4[C][C]3[O])[O];345.2038:[C]1[C]=C2[C]O[C]([C]2C3([C])[C]1[C][C]([C][C]3[O])C4([C])[C][C][C]([C]([C])[C]4)[O])[O];355.2622:[C]1[C]=C2[C]O[C]([C]2C3([C])[C]1[C]4[C][C][C]5C([C])([C])[C][C][C]C5([C])[C]4[C][C]3)[O];356.2664:[C]1[C]=C2[C]O[C]([C]2C3([C])[C]1[C]4[C][C][C]5C([C])([C])[C][C][C]C5([C])[C]4[C][C]3)[O];357.2695:[C]1[C]=C2[C]O[C]([C]2C3([C])[C]1[C]4[C][C][C]5C([C])([C])[C][C][C]C5([C])[C]4[C][C]3)[O];373.2707:[C]1[C]=C2[C]O[C]([C]2C3([C])[C]1[C]4[C][C][C]5C([C])([C])[C][C][C]C5([C])[C]4[C][C]3[O])[O] 390.277009696 CNP0043995 C24H38O4 67.0565:[C5H8-H]+;83.0501:[C5H9O-2H]+;93.0702:[C7H10-H]+;95.0848:[C7H10]+H+;107.0855:[C8H12-H]+;109.1019:[C8H12]+H+;122.105:[C9H14]+;135.1171:[C10H16-H]+;137.0969:[C9H15O-2H]+;165.0905:[C10H12O2]+H+;175.1482:[C13H20-H]+;261.1809:[C17H27O2-2H]+;273.1824:[C18H24O2]+H+;299.2005:[C20H28O2-H]+;319.2409:[C20H30O3]+H+;345.2038:[C21H31O4-2H]+;355.2622:[C24H34O2]+H+;356.2664:[C24H34O2+H]+H+;357.2695:[C24H34O2+2H]+H+;373.2707:[C24H36O3]+H+ UHFFFAOYSA RGGDHBJRMKFIJA 394.6407840582785 67.0565_36.3;83.0501_45.4;93.0702_127.1;95.0848_89.9;107.0855_127.1;109.1019_66.3;122.105_42.7;135.1171_44.5;137.0969_36.3;165.0905_40.9;175.1482_79.9;261.1809_40.9;273.1824_69.9;299.2005_40.9;319.2409_48.1;345.2038_47.2;355.2622_999.0;356.2664_263.4;357.2695_38.1;373.2707_40.0 20 44 1076 1076_CNP0043995 0.9108920061288514 0.8335607474465718 InChI=1S/C24H38O4/c1-4-5-11-17-21(25)18-13-10-8-6-7-9-12-15-20-16-14-19-22(27-2)23(20)24(26)28-3/h13-14,16,18-19,21,25H,4-12,15,17H2,1-3H3 796.0;1572.0;796.0;1772.0;1572.0;796.0;1772.0;908.0;708.0;1772.0;808.0;1772.0;908.0;896.0;796.0;1772.0;808.0;1672.0;1191.0;1572.0;796.0;696.0;796.0;1191.0;808.0;1303.0;1203.0;1103.0;360.0 2 67.0565:[C]([C])[C][C]=[C];79.0534:[C]([C])[c][c][c][c];83.0501:[C]([C])[C]=[C][C][O];91.0542:[C]([C])[C][c][c][c][c];93.0702:[C]([C])[C][c][c][c][c];95.0848:[C]([C][C][C][C]=[C])[C];105.0698:[C]([C])[C][C][c][c][c][c];107.0855:[C]([C])[C][C][C][C][C]=[C];109.1019:[C]([C])[C][C][C][C][C]=[C];119.0852:[C]([C])[C][C][C][c][c][c][c];122.105:[C]([C])[C][C][C][C][C]=[C][C];133.1009:[C]([C][C])[C][C][C][c][c][c][c];135.1171:[C]([C])[C][C][C][C][C]=[C][C][C];137.0969:[C]([C])c1[c][c][c]c([c]1)O[C];147.0816:[C]([C])[C]c1[c][c][c]c([c]1)O[C];147.1161:[C]([C][C][C])[C][C][C][c][c][c][c];149.0226:[c]1[c][c]c(c([c]1)C(=O)O[C])[O];161.1347:[C]([C][C][C][C]=[C])[C][C][C][c][c][c];165.0905:[c]1[c][c]c(c(c1[C])[C]O[C])O[C];175.1482:[C]([C][C][C][C]=[C])[C][C][C][c][c][c][c];259.1663:[C]([C][C][C][C]=[C][C][O])[C][C][C]c1[c][c][c]c([c]1)O[C];261.1809:[C]([C][C][C][C]=[C][C][O])[C][C][C]c1[c][c][c]c([c]1)O[C];273.1824:[C]([C][C][C][C]=[C][C]([C])[O])[C][C][C]c1[c][c][c]c([c]1)O[C];319.2409:[C]([C][C][C][C]=[C][C]([C])[O])[C][C][C]c1[c][c][c]c(c1[C]O[C])O[C];345.2038:[C]([C][C][C][C]=[C][C]([C][C][C])[O])[C][C][C]c1[c][c][c]c(c1C(=O)O[C])[O];355.2622:[C]([C])[C][C][C][C][C]=[C][C][C][C][C][C][C][C]c1[c][c][c]c(c1[C]O[C])O[C];356.2664:[C]([C])[C][C][C][C][C]=[C][C][C][C][C][C][C][C]c1[c][c][c]c(c1[C]O[C])O[C];357.2695:[C]([C])[C][C][C][C][C]=[C][C][C][C][C][C][C][C]c1[c][c][c]c(c1[C]O[C])O[C];373.2707:[C]([C])[C][C][C][C][C]=[C][C][C][C][C][C][C][C]c1[c][c][c]c(c1C(=O)O[C])O[C] 390.277009696 CNP0079517 C24H38O4 67.0565:[C5H8-H]+;79.0534:[C6H7]+;83.0501:[C5H8O-H]+;91.0542:[C7H9-2H]+;93.0702:[C7H9]+;95.0848:[C7H12-H]+;105.0698:[C8H11-2H]+;107.0855:[C8H13-2H]+;109.1019:[C8H13]+;119.0852:[C9H13-2H]+;122.105:[C9H15-H]+;133.1009:[C10H15-2H]+;135.1171:[C10H17-2H]+;137.0969:[C9H10O+2H]+H+;147.0816:[C10H12O-H]+;147.1161:[C11H17-2H]+;149.0226:[C8H6O3-H]+;161.1347:[C12H18-H]+;165.0905:[C10H11O2+H]+H+;175.1482:[C13H19]+;259.1663:[C17H24O2-H]+;261.1809:[C17H24O2]+H+;273.1824:[C18H26O2-H]+;319.2409:[C20H29O3+H]+H+;345.2038:[C21H30O4-H]+;355.2622:[C24H37O2-2H]+;356.2664:[C24H37O2-H]+;357.2695:[C24H37O2]+;373.2707:[C24H36O3]+H+ UHFFFAOYSA QNZNAWPANNKJMY 392.5333562518146 67.0565_36.3;79.0534_38.1;83.0501_45.4;91.0542_90.8;93.0702_127.1;95.0848_89.9;105.0698_109.0;107.0855_127.1;109.1019_66.3;119.0852_163.5;122.105_42.7;133.1009_99.9;135.1171_44.5;137.0969_36.3;147.0816_51.8;147.1161_76.3;149.0226_208.9;161.1347_43.6;165.0905_40.9;175.1482_79.9;259.1663_49.0;261.1809_40.9;273.1824_69.9;319.2409_48.1;345.2038_47.2;355.2622_999.0;356.2664_263.4;357.2695_38.1;373.2707_40.0 29 44 1076 1076_CNP0079517 0.8979546996890003 0.8286683356696779 InChI=1S/C24H38O4/c1-17(13-16-28-22(27)12-11-21(25)26)7-9-19-18(2)8-10-20-23(3,4)14-6-15-24(19,20)5/h13,19-20H,2,6-12,14-16H2,1,3-5H3,(H,25,26) 796.0;1244.0;808.0;1244.0;1044.0;1244.0;1044.0;1044.0;1244.0;1044.0;1244.0;1044.0;1056.0;1244.0;1244.0;1044.0;796.0;1244.0;1244.0;1244.0;1044.0;1144.0;1056.0;1244.0;1203.0;1103.0;1103.0;360.0 2 67.0565:[C][C]C([C])=[C];79.0534:[C][C]C(=[C])[C][C];83.0501:[C]([C]=C([C])[C])[O];93.0702:[C]([C])[C]C(=[C])[C][C];95.0848:[C]([C])[C]C(=[C])[C][C];105.0698:[C]([C]C([C])=[C])[C][C]=[C];107.0855:[C]([C]C([C])=[C])[C][C]=[C];109.1019:[C]([C][C]=[C])[C][C]([C])[C];119.0852:[C]1[C]C(=[C])[C]([C])[C]([C])[C]1;122.105:[C]1[C]C(=[C])[C]([C])[C]([C])[C]1;133.1009:[C]1[C]C(=[C])[C]([C])C([C])([C])[C]1;135.1171:[C]1[C]C(=[C])[C]([C])C([C])([C])[C]1;137.0969:[C]([C]C([C])=[C][C][O])[C][C]=[C];147.1161:[C]1[C]C(=[C])[C]([C])C([C])([C][C])[C]1;161.1347:[C]1[C]C(=[C])[C]([C])C([C])([C][C][C])[C]1;165.0905:[C]([C]C([C])=[C][C]O[C]=O)[C][C]=[C];175.1482:[C]1[C]C(=[C])[C]C2([C])[C][C][C][C]([C])[C]12;201.1651:[C]([C]C([C])=[C])[C]1C(=[C])[C][C][C]C1([C])[C][C];215.1791:[C]([C]C([C])=[C])[C]1C(=[C])[C][C][C]C1([C])[C][C][C];259.1663:[C]([C]C([C])=[C][C]OC([C])=O)[C]1C(=[C])[C][C][C]C1([C])[C];261.1809:[C]([C]C([C])=[C][C]OC([C])=O)[C]1C(=[C])[C][C][C]C1([C])[C];273.1824:[C]([C]C([C])=[C][C]OC([C][C])=O)[C]1C(=[C])[C][C][C]C1([C])[C];319.2409:[C]([C]C([C])=[C][C]OC([C][C][C]=O)=O)[C]C1([C])[C][C][C]C([C])([C])[C]1;345.2038:[C]([C][C]=[C][C]OC([C][C]C(=O)[O])=O)[C]([C]=[C])C1([C])[C][C][C]C([C])([C])[C]1;355.2622:[C]([C]C([C])=[C][C]OC([C][C][C])=O)[C]1C(=[C])[C][C][C]2C([C])([C])[C][C][C]C12[C];356.2664:[C]([C]C([C])=[C][C]OC([C][C][C])=O)[C]1C(=[C])[C][C][C]2C([C])([C])[C][C][C]C12[C];357.2695:[C]([C]C([C])=[C][C]OC([C][C][C])=O)[C]1C(=[C])[C][C][C]2C([C])([C])[C][C][C]C12[C];373.2707:[C]([C]C([C])=[C][C]OC([C][C][C]=O)=O)[C]1C(=[C])[C][C][C]2C([C])([C])[C][C][C]C12[C] 390.277009696 CNP0390402 C24H38O4 67.0565:[C5H8-H]+;79.0534:[C6H9-2H]+;83.0501:[C5H8O-H]+;93.0702:[C7H11-2H]+;95.0848:[C7H11]+;105.0698:[C8H11-2H]+;107.0855:[C8H11]+;109.1019:[C8H13]+;119.0852:[C9H13-2H]+;122.105:[C9H13]+H+;133.1009:[C10H15-2H]+;135.1171:[C10H15]+;137.0969:[C9H13O]+;147.1161:[C11H17-2H]+;161.1347:[C12H19-2H]+;165.0905:[C10H13O2]+;175.1482:[C13H20-H]+;201.1651:[C15H23-2H]+;215.1791:[C16H25-2H]+;259.1663:[C17H25O2-2H]+;261.1809:[C17H25O2]+;273.1824:[C18H26O2-H]+;319.2409:[C20H30O3]+H+;345.2038:[C21H31O4-2H]+;355.2622:[C24H36O2-H]+;356.2664:[C24H36O2]+;357.2695:[C24H36O2]+H+;373.2707:[C24H36O3]+H+ UHFFFAOYSA XGDXMNWMKFMRKV 390.2294631992292 67.0565_36.3;79.0534_38.1;83.0501_45.4;93.0702_127.1;95.0848_89.9;105.0698_109.0;107.0855_127.1;109.1019_66.3;119.0852_163.5;122.105_42.7;133.1009_99.9;135.1171_44.5;137.0969_36.3;147.1161_76.3;161.1347_43.6;165.0905_40.9;175.1482_79.9;201.1651_67.2;215.1791_47.2;259.1663_49.0;261.1809_40.9;273.1824_69.9;319.2409_48.1;345.2038_47.2;355.2622_999.0;356.2664_263.4;357.2695_38.1;373.2707_40.0 28 44 1076 1076_CNP0390402 0.9060902133244996 0.8279402032522568 InChI=1S/C24H38O4/c1-7-8-20(26)28-24(6)12-11-18(25)16(5)13-19-21-15(4)9-10-17(14(2)3)22(21)23(24)27-19/h14,17-19,21-23,25H,4-5,7-13H2,1-3,6H3 1044.0;1156.0;796.0;1244.0;1044.0;1044.0;1504.0;1404.0;796.0;1244.0;1044.0;796.0;1144.0;1244.0;1516.0;1256.0;1504.0;1516.0;808.0;708.0;1256.0;360.0;796.0;1280.0;1180.0;1080.0;360.0 2 67.0565:[C]([C][C]=[C])[C];79.0534:[C][C][C]C(=[C])[C];83.0501:C(=[C])([C])[C]([C])[O];91.0542:[C]1[C]C(=[C])[C][C][C]1;93.0702:[C]1[C]C(=[C])[C][C][C]1;95.0848:[C]([C][C]=[C])[C][C][C];105.0698:C(=[C])([C])[C][C][C][C]=[C];107.0855:C(=[C])([C])[C][C][C][C]=[C];109.1019:[C]([C][C]=[C])[C][C]([C])[C];119.0852:[C]1[C]C(=[C])[C][C][C]1[C][C];122.105:[C]1[C]C(=[C])[C][C][C]1[C][C];135.1171:[C]1[C]C(=[C])[C][C][C]1[C]([C])[C];137.0969:[C]1[C]C(=[C])[C]2[C]O[C][C]2[C]1;147.0816:[C]1[C]C(=[C])[C]2[C]([C])O[C][C]2[C]1;161.1347:[C]1[C]C(=[C])[C]([C])[C]([C]1[C]([C])[C])[C];165.0905:[C]1[C][C](C(=[C])[C][C]O[C][C]1[C])[O];175.1482:[C]([C]C(=[C])[C][C][C][C]=[C])[C][C]([C])[C];201.1651:[C]1[C]C(=[C])[C]([C][C][C]=[C])[C]([C]1[C]([C])[C])[C];259.1663:[C]1[C]C(=[C])[C]2[C]3[C]C(=[C])[C]([C][C][C]([C])[C]([C]2[C]1)O3)[O];261.1809:[C]1[C]C(=[C])[C]2[C]3[C]C(=[C])[C]([C][C][C]([C])[C]([C]2[C]1)O3)[O];273.1824:[C]1[C]C(=[C])[C]2[C]([C][C]=[C])O[C]([C]2[C]1[C]([C])[C])C([C])([C])[O];319.2409:[C]1[C]C(=[C])[C]2[C]3[C]C(=[C])[C]([C][C]C([C])([C]([C]2[C]1[C]([C])[C])O3)[O])[O];345.2038:[C]1[C]C(=[C])[C]2[C]3[C]C(=[C])[C]([C][C]C([C])([C]([C]2[C]1[C][C])O3)OC([C])=O)[O];355.2622:[C]([C])[C]C(=O)OC1([C])[C][C][C]C(=[C])[C][C][C]2C(=[C])[C][C][C]([C]([C])[C])[C]2[C]1;356.2664:[C]([C])[C]C(=O)OC1([C])[C][C][C]C(=[C])[C][C][C]2C(=[C])[C][C][C]([C]([C])[C])[C]2[C]1;357.2695:[C]([C])[C]C(=O)OC1([C])[C][C][C]C(=[C])[C][C][C]2C(=[C])[C][C][C]([C]([C])[C])[C]2[C]1;373.2707:[C]([C])[C]C(=O)OC1([C])[C][C][C]C(=[C])[C][C]2[C]3C(=[C])[C][C][C]([C]([C])[C])[C]3[C]1O2 390.277009696 CNP0359641 C24H38O4 67.0565:[C5H7]+;79.0534:[C6H8-H]+;83.0501:[C5H8O-H]+;91.0542:[C7H9-2H]+;93.0702:[C7H9]+;95.0848:[C7H11]+;105.0698:[C8H10-H]+;107.0855:[C8H10]+H+;109.1019:[C8H14-H]+;119.0852:[C9H13-2H]+;122.105:[C9H13]+H+;135.1171:[C10H16-H]+;137.0969:[C9H11O+H]+H+;147.0816:[C10H13O-2H]+;161.1347:[C12H18-H]+;165.0905:[C10H15O2-2H]+;175.1482:[C13H20-H]+;201.1651:[C15H22-H]+;259.1663:[C17H24O2-H]+;261.1809:[C17H24O2]+H+;273.1824:[C18H27O2-2H]+;319.2409:[C20H31O3]+;345.2038:[C21H30O4-H]+;355.2622:[C24H37O2-2H]+;356.2664:[C24H37O2-H]+;357.2695:[C24H37O2]+;373.2707:[C24H36O3]+H+ UHFFFAOYSA DUYIECPEKRPRFQ 389.8865772578247 67.0565_36.3;79.0534_38.1;83.0501_45.4;91.0542_90.8;93.0702_127.1;95.0848_89.9;105.0698_109.0;107.0855_127.1;109.1019_66.3;119.0852_163.5;122.105_42.7;135.1171_44.5;137.0969_36.3;147.0816_51.8;161.1347_43.6;165.0905_40.9;175.1482_79.9;201.1651_67.2;259.1663_49.0;261.1809_40.9;273.1824_69.9;319.2409_48.1;345.2038_47.2;355.2622_999.0;356.2664_263.4;357.2695_38.1;373.2707_40.0 27 44 1076 1076_CNP0359641 0.9053987516611519 0.8264749618681924 InChI=1S/C24H38O4/c1-16(2)22(27)28-15-18(14-21(25)26)9-10-19-17(3)8-11-20-23(4,5)12-7-13-24(19,20)6/h14,16,19-20H,3,7-13,15H2,1-2,4-6H3,(H,25,26) 1044.0;1244.0;1291.0;1244.0;1044.0;1244.0;1044.0;1044.0;1244.0;1044.0;1244.0;1044.0;1244.0;1244.0;1044.0;1244.0;796.0;1244.0;1044.0;796.0;360.0;1244.0;1203.0;1103.0;1103.0;360.0 2 67.0565:C(=[C])([C])[C][C];79.0534:[C][C]C(=[C])[C][C];83.0501:[C]([C])([C])[C]O[C];93.0702:[C]([C])[C]C(=[C])[C][C];95.0848:[C]([C])[C]C(=[C])[C][C];105.0698:[C]1[C]C(=[C])[C][C]([C])[C]1;107.0855:[C]1[C]C(=[C])[C][C]([C])[C]1;109.1019:[C]([C][C]=[C])[C][C]([C])[C];119.0852:[C]1[C]C(=[C])[C]([C])[C]([C])[C]1;122.105:[C]1[C]C(=[C])[C]([C])[C]([C])[C]1;133.1009:[C]1[C]C(=[C])[C]([C])C([C])([C])[C]1;135.1171:[C]1[C]C(=[C])[C]([C])C([C])([C])[C]1;147.1161:[C]1[C]C(=[C])[C]([C])C([C])([C][C])[C]1;161.1347:[C]1[C]C(=[C])[C]([C])C([C])([C][C][C])[C]1;165.0905:[C]([C][C]=[C]C(=O)[O])[C]C(=[C])[C][C];167.0334:[C]([C]C(=[C]C(=O)[O])[C]O[C]=O)[C];175.1482:[C]1[C]C(=[C])[C]C2([C])[C][C][C][C]([C])[C]12;259.1663:[C]([C]C(=[C])[C]OC([C]([C])[C])=O)[C]1C(=[C])[C][C][C][C]1[C];261.1809:[C]([C]C(=[C])[C]OC([C]([C])[C])=O)[C]1C(=[C])[C][C][C][C]1[C];273.1824:[C]([C][C]=[C]C(=O)[O])[C]1C(=[C])[C][C][C]2[C]([C])[C][C][C]C12[C];319.2409:[C]([C]C(=[C]C(=O)[O])[C][O])[C]1C(=[C])[C][C][C]2C([C])([C])[C][C][C]C12[C];345.2038:[C]([C]C(=[C]C(=O)[O])[C]OC([C][C])=O)[C]([C]=[C])C1([C])[C][C][C]C([C])([C])[C]1;355.2622:[C]([C]C(=[C][C])[C]OC([C]([C])[C])=O)[C]1C(=[C])[C][C][C]2C([C])([C])[C][C][C]C12[C];356.2664:[C]([C]C(=[C][C])[C]OC([C]([C])[C])=O)[C]1C(=[C])[C][C][C]2C([C])([C])[C][C][C]C12[C];357.2695:[C]([C]C(=[C][C])[C]OC([C]([C])[C])=O)[C]1C(=[C])[C][C][C]2C([C])([C])[C][C][C]C12[C];373.2707:[C]([C]C(=[C][C]=O)[C]OC([C]([C])[C])=O)[C]1C(=[C])[C][C][C]2C([C])([C])[C][C][C]C12[C] 390.277009696 CNP0269104 C24H38O4 67.0565:[C5H7]+;79.0534:[C6H9-2H]+;83.0501:[C5H9O-2H]+;93.0702:[C7H11-2H]+;95.0848:[C7H11]+;105.0698:[C8H11-2H]+;107.0855:[C8H11]+;109.1019:[C8H13]+;119.0852:[C9H13-2H]+;122.105:[C9H13]+H+;133.1009:[C10H15-2H]+;135.1171:[C10H15]+;147.1161:[C11H17-2H]+;161.1347:[C12H19-2H]+;165.0905:[C10H13O2]+;167.0334:[C8H9O4-2H]+;175.1482:[C13H20-H]+;259.1663:[C17H25O2-2H]+;261.1809:[C17H25O2]+;273.1824:[C18H26O2-H]+;319.2409:[C20H31O3]+;345.2038:[C21H31O4-2H]+;355.2622:[C24H36O2-H]+;356.2664:[C24H36O2]+;357.2695:[C24H36O2]+H+;373.2707:[C24H36O3]+H+ UHFFFAOYSA HUECDSPUQRRQQA 389.1965782146023 67.0565_36.3;79.0534_38.1;83.0501_45.4;93.0702_127.1;95.0848_89.9;105.0698_109.0;107.0855_127.1;109.1019_66.3;119.0852_163.5;122.105_42.7;133.1009_99.9;135.1171_44.5;147.1161_76.3;161.1347_43.6;165.0905_40.9;167.0334_38.1;175.1482_79.9;259.1663_49.0;261.1809_40.9;273.1824_69.9;319.2409_48.1;345.2038_47.2;355.2622_999.0;356.2664_263.4;357.2695_38.1;373.2707_40.0 26 44 1076 1076_CNP0269104 0.9084238440628969 0.8242110085805586 InChI=1S/C24H38O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-18-22(26)19-23(27-3)24(21)28-20(2)25/h9-10,18-19,26H,4-8,11-17H2,1-3H3 796.0;1772.0;1572.0;1772.0;796.0;1772.0;796.0;896.0;1672.0;1572.0;1772.0;708.0;1772.0;708.0;696.0;1772.0;808.0;708.0;808.0;708.0;796.0;1203.0;1103.0;1103.0;360.0 2 67.0565:[C]([C])[C][C]=[C];79.0534:[C]([C])[C][C][c][c];83.0501:[C]([C])[c][c][c][O];93.0702:[C]([C])[C][C][C][c][c];95.0848:[C]([C])[C][C][C][C]=[C];107.0855:[C]([C])[C][C][C][C][c][c];109.1019:[C]([C])[C][C][C][C]=[C][C];122.105:[C]([C])[C][C][C][C]=[C][C][C];135.1171:[C](=[C])[C][C][C][C][C][C][C][c];137.0969:[C]([C])[C][C][C][c][c]c([c])[O];147.1161:[C](=[C])[C][C][C][C][C][C][C][c][c];149.0226:C([C])(=O)Oc1[c][c]c([c][c]1)[O];161.1347:[C]([C])=[C][C][C][C][C][C][C][C][c][c];165.0905:[C]([C])[C]c1[c]c([c]c([c]1)O[C])[O];167.0334:[c]1[c]c([c]c(c1O[C]=O)O[C])[O];175.1482:[C]([C])[C]=[C][C][C][C][C][C][C][C][c][c];259.1663:[C]([C])=[C][C][C][C][C][C][C][C]c1[c]c([c]c([c]1)O[C])[O];261.1809:[C]([C])=[C][C][C][C][C][C][C][C]c1[c]c([c]c([c]1)O[C])[O];273.1824:[C]([C])[C]=[C][C][C][C][C][C][C][C]c1[c]c([c]c([c]1)O[C])[O];319.2409:[C]([C])[C][C][C]=[C][C][C][C][C][C][C][C]c1[c]c([c]c(c1[O])O[C])[O];345.2038:[C]([C])[C][C][C]=[C][C][C][C][C][C][C][C]c1[c]c([c]c(c1O[C]=O)O[C])[O];355.2622:[C]([C])[C][C][C][C][C]=[C][C][C][C][C][C][C][C]c1[c][c][c]c(c1O[C][C])O[C];356.2664:[C]([C])[C][C][C][C][C]=[C][C][C][C][C][C][C][C]c1[c][c][c]c(c1O[C][C])O[C];357.2695:[C]([C])[C][C][C][C][C]=[C][C][C][C][C][C][C][C]c1[c][c][c]c(c1O[C][C])O[C];373.2707:[C]([C])[C][C][C][C][C]=[C][C][C][C][C][C][C][C]c1[c][c][c]c(c1OC([C])=O)O[C] 390.277009696 CNP0295526 C24H38O4 67.0565:[C5H8-H]+;79.0534:[C6H9-2H]+;83.0501:[C5H6O]+H+;93.0702:[C7H11-2H]+;95.0848:[C7H12-H]+;107.0855:[C8H13-2H]+;109.1019:[C8H14-H]+;122.105:[C9H16-2H]+;135.1171:[C10H16-H]+;137.0969:[C9H13O]+;147.1161:[C11H17-2H]+;149.0226:[C8H5O3]+;161.1347:[C12H19-2H]+;165.0905:[C10H12O2]+H+;167.0334:[C8H6O4]+H+;175.1482:[C13H21-2H]+;259.1663:[C17H24O2-H]+;261.1809:[C17H24O2]+H+;273.1824:[C18H26O2-H]+;319.2409:[C20H30O3]+H+;345.2038:[C21H30O4-H]+;355.2622:[C24H36O2-H]+;356.2664:[C24H36O2]+;357.2695:[C24H36O2]+H+;373.2707:[C24H36O3]+H+ UHFFFAOYSA RFRIJKBITGVEQF 388.1304565370708 67.0565_36.3;79.0534_38.1;83.0501_45.4;93.0702_127.1;95.0848_89.9;107.0855_127.1;109.1019_66.3;122.105_42.7;135.1171_44.5;137.0969_36.3;147.1161_76.3;149.0226_208.9;161.1347_43.6;165.0905_40.9;167.0334_38.1;175.1482_79.9;259.1663_49.0;261.1809_40.9;273.1824_69.9;319.2409_48.1;345.2038_47.2;355.2622_999.0;356.2664_263.4;357.2695_38.1;373.2707_40.0 25 44 1076 1076_CNP0295526 0.8918252681387915 0.8241745902799976 InChI=1S/C24H38O4/c1-6-7-10-17(2)15-18(3)16-22(26)23-12-9-8-11-19(4)21(25)14-13-20(5)24(27)28-23/h7,9-10,12,15,18-20,22-23,26H,6,8,11,13-14,16H2,1-5H3 696.0;796.0;796.0;796.0;348.0;796.0;696.0;448.0;1903.0;796.0;808.0;1168.0;1244.0;1332.0;1168.0;1168.0;1156.0;1056.0;1156.0;796.0;796.0;1203.0;1103.0;1080.0;360.0 2 67.0565:[C](=[C])C([C])=[C];79.0534:[C]([C])=[C]C([C])=[C];83.0501:[C]([C])[C]([C])[C]=O;93.0702:[C](=[C])C([C])=[C][C][C];95.0848:[C]([C])[C]=[C]C([C])=[C];107.0855:[C]([C])=[C]C([C])=[C][C][C];109.1019:[C]([C])=[C]C([C])=[C][C][C];122.105:[C]([C])[C]=[C]C([C])=[C][C][C];135.1171:[C][C][C][C]([C])[C][C][C][C][C];137.0969:[C]([C][C][C]([C])C([C][C])=O)=[C];147.1161:[C]([C])[C]=[C]C([C])=[C][C]([C])[C][C];161.1347:[C]([C])[C]=[C]C([C])=[C][C]([C])[C][C][C];165.0905:[C]([C][C])=[C][C]OC([C]([C])[C][C])=O;175.1482:[C]([C])[C]=[C]C([C])=[C][C]([C])[C][C][C][C];201.1651:[C]([C])[C]=[C]C([C])=[C][C]([C])[C][C][C][C]=[C][C];215.1791:[C]([C])[C]=[C]C([C])=[C][C]([C])[C][C][C][C]=[C][C][C];259.1663:[C]([C])[C]=[C]C([C])=[C][C]([C])[C][C][C]([C]=[C])OC([C][C])=O;261.1809:[C]([C][C][C]([C])[C]=O)=[C][C][C]([C][C]([C])[C]=C([C])[C]=[C])[O];273.1824:[C]([C])[C]=[C]C([C])=[C][C]([C])[C][C][C]([C]=[C])OC([C]([C])[C])=O;319.2409:[C]([C])[C]=[C]C([C])=[C][C]([C])[C][C]([C]([C]=[C][C])OC([C]([C])[C][C])=O)[O];345.2038:[C]=1[C][C][C]([C])C([C][C][C]([C])C(=O)O[C]([C]1)[C]([C][C]([C])[C]=[C][C]=[C])[O])=O;355.2622:[C]([C])[C]=[C]C([C])=[C][C]([C])[C][C][C]1[C]=[C][C][C][C]([C])[C][C][C][C]([C])C(=O)O1;356.2664:[C]([C])[C]=[C]C([C])=[C][C]([C])[C][C][C]1[C]=[C][C][C][C]([C])[C][C][C][C]([C])C(=O)O1;357.2695:[C]([C])[C]=[C]C([C])=[C][C]([C])[C][C][C][C]=[C][C][C][C]([C])C([C][C][C]([C])[C]=O)=O;373.2707:[C]([C])[C]=[C]C([C])=[C][C]([C])[C][C][C]1[C]=[C][C][C][C]([C])C([C][C][C]([C])C(=O)O1)=O 390.277009696 CNP0206282 C24H38O4 67.0565:[C5H6]+H+;79.0534:[C6H8-H]+;83.0501:[C5H8O-H]+;93.0702:[C7H10-H]+;95.0848:[C7H11]+;107.0855:[C8H12-H]+;109.1019:[C8H12]+H+;122.105:[C9H15-H]+;135.1171:[C10H17-2H]+;137.0969:[C9H14O-H]+;147.1161:[C11H16-H]+;161.1347:[C12H18-H]+;165.0905:[C10H15O2-2H]+;175.1482:[C13H19]+;201.1651:[C15H22-H]+;215.1791:[C16H24-H]+;259.1663:[C17H24O2-H]+;261.1809:[C17H25O2]+;273.1824:[C18H26O2-H]+;319.2409:[C20H32O3-H]+;345.2038:[C21H30O4-H]+;355.2622:[C24H36O2-H]+;356.2664:[C24H36O2]+;357.2695:[C24H37O2]+;373.2707:[C24H36O3]+H+ UHFFFAOYSA VWINOFLMOJPXGV 388.1133067399 67.0565_36.3;79.0534_38.1;83.0501_45.4;93.0702_127.1;95.0848_89.9;107.0855_127.1;109.1019_66.3;122.105_42.7;135.1171_44.5;137.0969_36.3;147.1161_76.3;161.1347_43.6;165.0905_40.9;175.1482_79.9;201.1651_67.2;215.1791_47.2;259.1663_49.0;261.1809_40.9;273.1824_69.9;319.2409_48.1;345.2038_47.2;355.2622_999.0;356.2664_263.4;357.2695_38.1;373.2707_40.0 25 44 1076 1076_CNP0206282 0.9042539254457777 0.8064353162806764 InChI=1S/C24H38O4/c1-16(2)22(27)28-15-12-17(3)8-10-19-18(21(25)26)9-11-20-23(4,5)13-7-14-24(19,20)6/h9,12,16,19-20H,7-8,10-11,13-15H2,1-6H3,(H,25,26) 796.0;1244.0;1160.0;808.0;960.0;796.0;1256.0;360.0;1056.0;1244.0;1203.0;1244.0;1103.0;1044.0;1103.0;360.0;1144.0;1244.0;1291.0;1144.0;1044.0;696.0;896.0 2 67.0565:[C][C]C([C])=[C];79.0534:[C]([C]C([C])=[C])[C];83.0501:[C]([C]=C([C])[C])[O];93.0702:[C]([C]C([C])=[C][C])[C];95.0848:[C]([C]C([C])=[C][C])[C];107.0855:[C]1[C][C][C]([C])[C][C]1[C];109.1019:[C]1[C][C][C]([C])[C][C]1[C];122.105:[C]1[C][C][C]([C])[C]([C])[C]1[C];135.1171:[C]1[C][C]C([C])([C])[C]C1([C])[C];137.0969:[C]([C]=C([C])[C])O[C][C]([C])[C];161.1347:[C]([C]=[C])[C]1C([C])([C])[C][C][C][C]1[C];165.0905:[C]1[C]=C([C]([C])C([C])([C])[C]1)C(=O)[O];175.1482:[C]1[C]=[C][C]C2([C])[C][C][C]C([C])([C])[C]12;201.1651:[C]([C])[C]1[C]=[C][C][C]2C([C])([C])[C][C][C]C12[C];259.1663:[C]([C][C])[C]1C(=[C][C][C]2C([C])([C])[C][C][C]C12[C])C(=O)[O];261.1809:[C]([C][C])[C]1C(=[C][C][C]2C([C])([C])[C][C][C]C12[C])C(=O)[O];273.1824:[C]([C][C]=[C])[C]1C(=[C][C][C]2C([C])([C])[C][C][C]C12[C])C(=O)[O];319.2409:[C]([C]C([C])=[C][C][O])[C]1C(=[C][C][C]2C([C])([C])[C][C][C]C12[C])C(=O)[O];345.2038:[C]([C]C([C])=[C][C]OC([C][C])=O)[C]1C(=[C][C][C](C([C])([C])[C])[C]1[C])C(=O)[O];355.2622:[C]([C]C([C])=[C][C]OC([C]([C])[C])=O)[C]1C(=[C][C][C]2C([C])([C])[C][C][C]C12[C])[C];356.2664:[C]([C]C([C])=[C][C]OC([C]([C])[C])=O)[C]1C(=[C][C][C]2C([C])([C])[C][C][C]C12[C])[C];357.2695:[C]([C]C([C])=[C][C]OC([C]([C])[C])=O)[C]1C(=[C][C][C]2C([C])([C])[C][C][C]C12[C])[C];373.2707:[C]([C]C([C])=[C][C]OC([C]([C])[C])=O)[C]1C(=[C][C][C]2C([C])([C])[C][C][C]C12[C])[C]=O 390.277009696 CNP0191003 C24H38O4 67.0565:[C5H8-H]+;79.0534:[C6H9-2H]+;83.0501:[C5H8O-H]+;93.0702:[C7H11-2H]+;95.0848:[C7H11]+;107.0855:[C8H13-2H]+;109.1019:[C8H13]+;122.105:[C9H15-H]+;135.1171:[C10H17-2H]+;137.0969:[C9H15O-2H]+;161.1347:[C12H18-H]+;165.0905:[C10H13O2]+;175.1482:[C13H19]+;201.1651:[C15H23-2H]+;259.1663:[C17H25O2-2H]+;261.1809:[C17H25O2]+;273.1824:[C18H26O2-H]+;319.2409:[C20H31O3]+;345.2038:[C21H31O4-2H]+;355.2622:[C24H36O2-H]+;356.2664:[C24H36O2]+;357.2695:[C24H36O2]+H+;373.2707:[C24H36O3]+H+ UHFFFAOYSA KBHOGLZXGNMEEQ 379.759678306994 67.0565_36.3;79.0534_38.1;83.0501_45.4;93.0702_127.1;95.0848_89.9;107.0855_127.1;109.1019_66.3;122.105_42.7;135.1171_44.5;137.0969_36.3;161.1347_43.6;165.0905_40.9;175.1482_79.9;201.1651_67.2;259.1663_49.0;261.1809_40.9;273.1824_69.9;319.2409_48.1;345.2038_47.2;355.2622_999.0;356.2664_263.4;357.2695_38.1;373.2707_40.0 23 44 1076 1076_CNP0191003 0.9029484905256261 0.8018926807401588 InChI=1S/C24H38O4/c1-14(25)24-20(27-21(2,3)28-24)13-19-17-7-6-15-12-16(26)8-10-22(15,4)18(17)9-11-23(19,24)5/h15-20,26H,6-13H2,1-5H3 1492.0;1516.0;1404.0;1416.0;1244.0;1268.0;1156.0;696.0;1056.0;1244.0;1203.0;1156.0;1103.0;1056.0;1080.0;360.0;1056.0;1492.0;1416.0;1156.0;1156.0;1244.0;1156.0;1156.0 2 67.0565:[C]([C])[C]([C])[C];83.0501:C([C])([C][C][C])=O;93.0702:[C]1[C][C][C][C][C]1[C];95.0848:[C]1[C][C][C][C][C]1[C];107.0855:[C]1[C][C][C][C]([C])[C]1[C];109.1019:[C]1[C][C][C][C]([C])[C]1[C];122.105:[C][C][C]1[C][C][C][C][C]1[C];135.1171:[C]1[C][C]C([C])([C])[C]([C][C])[C]1;137.0969:C([C])([C]1[C][C][C]C1([C])[C])=O;147.1161:[C]1[C][C]2[C][C][C][C]C2([C])[C][C]1;161.1347:[C]1[C][C]2[C][C][C][C]C2([C])[C]([C])[C]1;165.0905:[C]1[C][C]2[C](C1([C])[C])OC([C])([C])O2;175.1482:[C]1[C][C]2[C][C][C][C]C2([C])[C]([C][C])[C]1;215.1791:[C]1[C][C]2[C][C][C][C]C2([C])[C]3[C][C][C]([C])[C][C]13;259.1663:[C]1[C][C][C]([C])[C]2[C][C]C3([C])[C]([C][C]C3(C([C])=O)[O])[C]12;261.1809:[C]1[C][C][C]([C])[C]2[C][C]C3([C])[C]([C][C]C3(C([C])=O)[O])[C]12;273.1824:[C]1[C][C][C]([C])[C]2[C][C]C3([C])[C]([C][C]4[C]3OC([C])([C])O4)[C]12;299.2005:[C]1[C][C]2[C][C]([C][C]C2([C])[C]3[C][C]C4([C])[C]([C][C][C]4[C]=O)[C]13)[O];319.2409:[C]1[C][C][C]([C])[C]2[C][C]C3([C])[C]([C][C]4C3(C([C])=O)OC([C])([C])O4)[C]12;345.2038:[C]1[C][C]([C][C]C1([C])[C]2[C][C]C3([C])[C]([C][C]4C3([C]=O)OC([C])([C])O4)[C]2)[O];355.2622:[C]1[C][C]2[C][C][C][C]C2([C])[C]3[C][C]C4([C])[C]([C][C]5C4([C][C])OC([C])([C])O5)[C]13;356.2664:[C]1[C][C]2[C][C][C][C]C2([C])[C]3[C][C]C4([C])[C]([C][C]5C4([C][C])OC([C])([C])O5)[C]13;357.2695:[C]1[C][C]2[C][C][C][C]C2([C])[C]3[C][C]C4([C])[C]([C][C]C4(C([C])=O)O[C]([C])[C])[C]13;373.2707:[C]1[C][C]2[C][C][C][C]C2([C])[C]3[C][C]C4([C])[C]([C][C]5C4(C([C])=O)OC([C])([C])O5)[C]13 390.277009696 CNP0387328 C24H38O4 67.0565:[C5H8-H]+;83.0501:[C5H6O]+H+;93.0702:[C7H10-H]+;95.0848:[C7H10]+H+;107.0855:[C8H12-H]+;109.1019:[C8H12]+H+;122.105:[C9H14]+;135.1171:[C10H16-H]+;137.0969:[C9H12O]+H+;147.1161:[C11H16-H]+;161.1347:[C12H18-H]+;165.0905:[C10H15O2-2H]+;175.1482:[C13H20-H]+;215.1791:[C16H24-H]+;259.1663:[C17H24O2-H]+;261.1809:[C17H24O2]+H+;273.1824:[C18H27O2-2H]+;299.2005:[C20H29O2-2H]+;319.2409:[C20H30O3]+H+;345.2038:[C21H31O4-2H]+;355.2622:[C24H36O2-H]+;356.2664:[C24H36O2]+;357.2695:[C24H37O2]+;373.2707:[C24H36O3]+H+ UHFFFAOYSA AQZWZQUKNKTRBK 377.6204989125583 67.0565_36.3;83.0501_45.4;93.0702_127.1;95.0848_89.9;107.0855_127.1;109.1019_66.3;122.105_42.7;135.1171_44.5;137.0969_36.3;147.1161_76.3;161.1347_43.6;165.0905_40.9;175.1482_79.9;215.1791_47.2;259.1663_49.0;261.1809_40.9;273.1824_69.9;299.2005_40.9;319.2409_48.1;345.2038_47.2;355.2622_999.0;356.2664_263.4;357.2695_38.1;373.2707_40.0 24 44 1076 1076_CNP0387328 0.8940326647950703 0.7980244580090399 InChI=1S/C24H38O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-18-22(26)19-23(27-3)24(21)28-20(2)25/h7-8,18-19,26H,4-6,9-17H2,1-3H3 796.0;1172.0;1772.0;972.0;1572.0;808.0;1772.0;796.0;708.0;796.0;1772.0;1203.0;796.0;1103.0;1103.0;360.0;896.0;1772.0;1572.0;708.0;708.0;696.0;1772.0 2 67.0565:[C]([C])[C][C]=[C];79.0534:[C]([C])[C][C][c][c];83.0501:[C]([C])[c][c][c][O];93.0702:[C]([C])[C][C][C][c][c];95.0848:[C]([C])[C][C]=[C][C][C];107.0855:[C]([C])[C][C][C][C][c][c];109.1019:[C]([C])[C][C]=[C][C][C][C];122.105:[C]([C])[C][C]=[C][C][C][C][C];135.1171:[C]([C])[C][C][C][C][C][C][c][c];137.0969:[C]([C])[C][C][C][c][c]c([c])[O];149.0226:C([C])(=O)Oc1[c][c]c([c][c]1)[O];165.0905:[C]([C])[C]c1[c]c([c]c([c]1)O[C])[O];167.0334:[c]1[c]c([c]c(c1O[C]=O)O[C])[O];175.1482:[C](=[C])[C][C][C][C][C][C][C][C][C][c][c];259.1663:[C]([C])[C][C][C][C][C][C][C][C]c1[c]c([c]c([c]1)O[C])[O];261.1809:[C]([C])[C][C][C][C][C][C][C][C]c1[c]c([c]c([c]1)O[C])[O];273.1824:[C](=[C])[C][C][C][C][C][C][C][C][C]c1[c]c([c]c([c]1)O[C])[O];319.2409:[C]([C])[C]=[C][C][C][C][C][C][C][C][C][C]c1[c]c([c]c(c1[O])O[C])[O];345.2038:[C]([C])[C]=[C][C][C][C][C][C][C][C][C][C]c1[c]c([c]c(c1O[C]=O)O[C])[O];355.2622:[C]([C])[C][C][C]=[C][C][C][C][C][C][C][C][C][C]c1[c][c][c]c(c1O[C][C])O[C];356.2664:[C]([C])[C][C][C]=[C][C][C][C][C][C][C][C][C][C]c1[c][c][c]c(c1O[C][C])O[C];357.2695:[C]([C])[C][C][C]=[C][C][C][C][C][C][C][C][C][C]c1[c][c][c]c(c1O[C][C])O[C];373.2707:[C]([C])[C][C][C]=[C][C][C][C][C][C][C][C][C][C]c1[c][c][c]c(c1OC([C])=O)O[C] 390.277009696 CNP0129059 C24H38O4 67.0565:[C5H8-H]+;79.0534:[C6H9-2H]+;83.0501:[C5H6O]+H+;93.0702:[C7H11-2H]+;95.0848:[C7H12-H]+;107.0855:[C8H13-2H]+;109.1019:[C8H14-H]+;122.105:[C9H16-2H]+;135.1171:[C10H17-2H]+;137.0969:[C9H13O]+;149.0226:[C8H5O3]+;165.0905:[C10H12O2]+H+;167.0334:[C8H6O4]+H+;175.1482:[C13H21-2H]+;259.1663:[C17H25O2-2H]+;261.1809:[C17H25O2]+;273.1824:[C18H26O2-H]+;319.2409:[C20H30O3]+H+;345.2038:[C21H30O4-H]+;355.2622:[C24H36O2-H]+;356.2664:[C24H36O2]+;357.2695:[C24H36O2]+H+;373.2707:[C24H36O3]+H+ UHFFFAOYSA SEHINANGVRSSGQ 375.7989082774102 67.0565_36.3;79.0534_38.1;83.0501_45.4;93.0702_127.1;95.0848_89.9;107.0855_127.1;109.1019_66.3;122.105_42.7;135.1171_44.5;137.0969_36.3;149.0226_208.9;165.0905_40.9;167.0334_38.1;175.1482_79.9;259.1663_49.0;261.1809_40.9;273.1824_69.9;319.2409_48.1;345.2038_47.2;355.2622_999.0;356.2664_263.4;357.2695_38.1;373.2707_40.0 23 44 1076 1076_CNP0129059 0.8792797559144842 0.7949328628870103 InChI=1S/C24H38O4/c1-6-28-23(5)14-24-13-17(23)8-9-18(24)22(4)11-7-10-21(3,15-27-16(2)25)19(22)12-20(24)26/h8-9,17-20,26H,6-7,10-15H2,1-5H3 1244.0;1244.0;1492.0;796.0;1256.0;1244.0;1156.0;1492.0;696.0;1392.0;808.0;1203.0;1244.0;1103.0;1044.0;1103.0;1256.0;360.0;1056.0;1144.0;1256.0;1156.0;1244.0;1056.0 2 67.0565:[C]([C][C])[C][C];79.0534:[C](=[C])[C][C]([C])[C];83.0501:[C]([C])[C]([C])[C][O];93.0702:[C](=[C])[C][C]([C])[C][C];95.0848:[C](=[C])[C][C]([C])[C][C];107.0855:[C]1[C][C][C]([C])[C][C]1[C];109.1019:[C]1[C][C][C]([C])[C][C]1[C];117.0702:[C]1=[C][C]2[C][C]([C][C]2[C])[C]1;119.0852:[C]1=[C][C]2[C][C]([C][C]2[C])[C]1;122.105:[C]1[C][C][C]([C])[C]([C])[C]1[C];135.1171:[C]1[C][C][C]([C])[C]([C])C1([C])[C];137.0969:[C]1=[C][C]2[C][C]([C]C2([C])[O])[C]1;147.0816:[C]1=[C][C]2[C][C]([C]C2([C])O[C])[C]1;165.0905:[C]1=[C][C]2[C]C([C]C2([C])[O])([C]1)[C][O];259.1663:[C]1=[C][C]2[C]C3([C]C2([C])O[C])[C]1C([C])([C][C])[C][C][C]3[O];261.1809:[C]([C])OC1([C])[C]C23[C][C]1[C]=[C][C]3C([C])([C])[C][C][C]2[O];273.1824:[C]1=[C][C]2[C]C3([C]C2([C])O[C])[C]1C([C])([C][C][C])[C][C][C]3[O];299.2005:[C]1=[C][C][C]C2([C])[C]1C3([C])[C][C][C]C([C])([C]OC([C])=O)[C]3[C][C]2;319.2409:[C]1=[C][C][C]C2([C])[C]1C3([C])[C][C][C]C([C])([C]OC([C])=O)[C]3[C][C]2[O];345.2038:[C]1=[C][C]2[C]C3([C]C2([C])[O])[C]1C4([C])[C][C][C]C([C])([C]O[C]=O)[C]4[C][C]3[O];355.2622:[C]([C])OC1([C])[C]C23[C][C]1[C]=[C][C]3C4([C])[C][C][C]C([C])([C]O[C][C])[C]4[C][C]2;356.2664:[C]([C])OC1([C])[C]C23[C][C]1[C]=[C][C]3C4([C])[C][C][C]C([C])([C]O[C][C])[C]4[C][C]2;357.2695:[C]([C])OC1([C])[C]C23[C][C]1[C]=[C][C]3C4([C])[C][C][C]C([C])([C]O[C][C])[C]4[C][C]2;373.2707:[C]([C])OC1([C])[C]C23[C][C]1[C]=[C][C]3C4([C])[C][C][C]C([C])([C]OC([C])=O)[C]4[C][C]2 390.277009696 CNP0250980 C24H38O4 67.0565:[C5H9-2H]+;79.0534:[C6H8-H]+;83.0501:[C5H9O-2H]+;93.0702:[C7H10-H]+;95.0848:[C7H10]+H+;107.0855:[C8H13-2H]+;109.1019:[C8H13]+;117.0702:[C9H11-2H]+;119.0852:[C9H11]+;122.105:[C9H15-H]+;135.1171:[C10H17-2H]+;137.0969:[C9H11O+H]+H+;147.0816:[C10H13O-2H]+;165.0905:[C10H13O2]+;259.1663:[C17H25O2-2H]+;261.1809:[C17H26O2-H]+;273.1824:[C18H27O2-2H]+;299.2005:[C20H28O2-H]+;319.2409:[C20H30O3]+H+;345.2038:[C21H30O4-H]+;355.2622:[C24H36O2-H]+;356.2664:[C24H36O2]+;357.2695:[C24H36O2]+H+;373.2707:[C24H36O3]+H+ UHFFFAOYSA GQHCSJOBZKAURE 374.3430405279517 67.0565_36.3;79.0534_38.1;83.0501_45.4;93.0702_127.1;95.0848_89.9;107.0855_127.1;109.1019_66.3;117.0702_48.1;119.0852_163.5;122.105_42.7;135.1171_44.5;137.0969_36.3;147.0816_51.8;165.0905_40.9;259.1663_49.0;261.1809_40.9;273.1824_69.9;299.2005_40.9;319.2409_48.1;345.2038_47.2;355.2622_999.0;356.2664_263.4;357.2695_38.1;373.2707_40.0 24 44 1076 1076_CNP0250980 0.9033104085279412 0.7915604035886771 InChI=1S/C24H38O4/c1-16(2)10-8-11-17(3)12-9-13-18(4)14-15-20-19(5)21(25)23(27-6)24(28-7)22(20)26/h10,12,14,19-20,22,26H,8-9,11,13,15H2,1-7H3 796.0;1160.0;1044.0;1160.0;796.0;796.0;696.0;448.0;1244.0;796.0;1044.0;1160.0;1160.0;1244.0;796.0;1244.0;1256.0;1408.0;1772.0;808.0;1244.0;1203.0;1103.0;1103.0;360.0 2 67.0565:[C]([C])C([C])=[C];79.0534:[C][C][C]C([C])=[C];83.0501:[C]([C])([C][C])[C]=O;93.0702:[C][C][C]C([C])=[C][C];95.0848:[C]([C])C([C])=[C][C][C];107.0855:[C]([C][C]C([C])=[C])=[C][C];109.1019:[C]([C][C]C([C])=[C])=[C][C];122.105:[C]([C][C]C([C])=[C])=C([C])[C];133.1009:[C]([C][C]C([C])=[C][C][C])=[C][C];135.1171:[C]([C])C([C])=[C][C][C]C([C])=[C];137.0969:[C]([C]=C([C])[C])[C][C]([C])[C]=O;147.1161:[C][C][C]C([C])=[C][C][C]C([C])=[C];161.1347:[C]([C][C]C([C])=[C][C][C][C][C])=[C][C];165.0905:[C]([C]=C([C])[C])[C]([C]([C])[C]=O)[C][O];175.1482:[C]([C][C]C([C])=[C][C][C]C([C])=[C])=[C][C];201.1651:[C]([C][C]C([C])=[C][C][C]C([C])=[C][C][C])=[C][C];255.2116:[C]([C][C]C([C])=[C][C][C]C([C])=[C][C][C]([C][C])[C])=C([C])[C];261.1809:[C]([C])C([C])=[C][C][C]C([C])=[C][C][C][C]([C])C([C]O[C])=O;273.1824:[C][C][C]C([C])=[C][C][C]C([C])=[C][C][C][C]([C])C([C]O[C])=O;319.2409:[C]([C])C([C])=[C][C][C]C([C])=[C][C][C]1[C]([C])C(C(=C([C]1)O[C])O[C])=O;345.2038:[C]([C][C]C([C])=[C][C][C]C([C])=[C][C][C][C](C(=C([C]=O)O[C])O[C])[O])=[C][C];355.2622:[C]([C][C]C([C])=[C][C][C]C([C])=[C][C][C]1[C]([C])[C]C(=C([C]1)O[C])O[C])=C([C])[C];356.2664:[C]([C][C]C([C])=[C][C][C]C([C])=[C][C][C]1[C]([C])[C]C(=C([C]1)O[C])O[C])=C([C])[C];357.2695:[C]([C][C]C([C])=[C][C][C]C([C])=[C][C][C]1[C]([C])[C]C(=C([C]1)O[C])O[C])=C([C])[C];373.2707:[C]([C][C]C([C])=[C][C][C]C([C])=[C][C][C]1[C]([C])C(C(=C([C]1)O[C])O[C])=O)=C([C])[C] 390.277009696 CNP0264990 C24H38O4 67.0565:[C5H8-H]+;79.0534:[C6H9-2H]+;83.0501:[C5H7O]+;93.0702:[C7H11-2H]+;95.0848:[C7H12-H]+;107.0855:[C8H12-H]+;109.1019:[C8H12]+H+;122.105:[C9H15-H]+;133.1009:[C10H15-2H]+;135.1171:[C10H16-H]+;137.0969:[C9H13O]+;147.1161:[C11H17-2H]+;161.1347:[C12H19-2H]+;165.0905:[C10H15O2-2H]+;175.1482:[C13H20-H]+;201.1651:[C15H23-2H]+;255.2116:[C19H29-2H]+;261.1809:[C17H26O2-H]+;273.1824:[C18H27O2-2H]+;319.2409:[C20H29O3+H]+H+;345.2038:[C21H31O4-2H]+;355.2622:[C24H36O2-H]+;356.2664:[C24H36O2]+;357.2695:[C24H36O2]+H+;373.2707:[C24H36O3]+H+ UHFFFAOYSA LJTSIMVOOOLKOL 372.7549106031051 67.0565_36.3;79.0534_38.1;83.0501_45.4;93.0702_127.1;95.0848_89.9;107.0855_127.1;109.1019_66.3;122.105_42.7;133.1009_99.9;135.1171_44.5;137.0969_36.3;147.1161_76.3;161.1347_43.6;165.0905_40.9;175.1482_79.9;201.1651_67.2;255.2116_38.1;261.1809_40.9;273.1824_69.9;319.2409_48.1;345.2038_47.2;355.2622_999.0;356.2664_263.4;357.2695_38.1;373.2707_40.0 25 44 1076 1076_CNP0264990 0.8788210209147654 0.7830259366665517 InChI=1S/C24H38O4/c1-7-9-20(26)28-24(6)11-8-10-15(4)12-19-21-16(5)18(25)13-17(14(2)3)22(21)23(24)27-19/h10,14,17-19,21-23,25H,5,7-9,11-13H2,1-4,6H3 796.0;808.0;1256.0;708.0;1044.0;1256.0;1256.0;360.0;1056.0;796.0;1504.0;1280.0;1156.0;1180.0;1056.0;1080.0;360.0;1504.0;1392.0;1156.0;1056.0;1044.0;1044.0 2 67.0565:[C]([C])=C([C])[C];79.0534:[C]([C])([C])[C][C][C];83.0501:[C](=[C])[C]([C][C])[O];93.0702:[C]([C][C][C][C])=[C][C];95.0848:[C]([C][C][C][C])=[C][C];105.0698:C([C])(=[C])[C][C][C][C]=[C];107.0855:[C]([C])([C])[C][C][C][C]=[C];109.1019:[C]([C][C][C][C])=C([C])[C];119.0852:[C]([C])=C([C])[C][C][C][C]=[C];122.105:[C]([C])([C])[C]([C])[C][C][C]=[C];133.1009:[C]([C])([C])[C]1[C][C]C(=[C])[C][C]1;135.1171:[C]([C])([C])[C]1[C][C]C(=[C])[C][C]1;137.0969:[C]([C])[C]1[C][C](C(=[C])[C][C]1)[O];165.0905:C1(=[C])[C]([C][C][C]2[C]1[C]([C])O[C]2)[O];259.1663:[C]=1[C][C][C]([C])[C]2[C]3[C][C][C](C(=[C])[C]3[C]([C]C1[C])O2)[O];261.1809:[C]=1[C][C][C]([C])[C]2[C]3[C][C][C](C(=[C])[C]3[C]([C]C1[C])O2)[O];273.1824:[C]([C])([C])[C]1[C][C](C(=[C])[C]2[C]([C]C([C])=[C])O[C]([C]12)[C][C])[O];319.2409:[C]=1[C][C]C([C])([C]2[C]3[C]([C][C](C(=[C])[C]3[C]([C]C1[C])O2)[O])[C]([C])[C])[O];345.2038:[C]=1[C][C]C([C])([C]2[C]3[C]([C][C](C(=[C])[C]3[C]([C]C1[C])O2)[O])[C][C])OC([C])=O;355.2622:[C]([C])[C]C(=O)OC1([C])[C][C][C]=C([C])[C][C][C]2C(=[C])[C][C][C]([C]([C])[C])[C]2[C]1;356.2664:[C]([C])[C]C(=O)OC1([C])[C][C][C]=C([C])[C][C][C]2C(=[C])[C][C][C]([C]([C])[C])[C]2[C]1;357.2695:[C]([C])[C]C(=O)OC1([C])[C][C][C]=C([C])[C][C][C]2C(=[C])[C][C][C]([C]([C])[C])[C]2[C]1;373.2707:[C]([C])[C]C(=O)OC1([C])[C][C][C]=C([C])[C][C]2[C]3C(=[C])[C][C][C]([C]([C])[C])[C]3[C]1O2 390.277009696 CNP0242586 C24H38O4 67.0565:[C5H8-H]+;79.0534:[C6H9-2H]+;83.0501:[C5H7O]+;93.0702:[C7H11-2H]+;95.0848:[C7H11]+;105.0698:[C8H10-H]+;107.0855:[C8H12-H]+;109.1019:[C8H13]+;119.0852:[C9H12-H]+;122.105:[C9H14]+;133.1009:[C10H14-H]+;135.1171:[C10H14]+H+;137.0969:[C9H13O]+;165.0905:[C10H13O2]+;259.1663:[C17H24O2-H]+;261.1809:[C17H24O2]+H+;273.1824:[C18H27O2-2H]+;319.2409:[C20H31O3]+;345.2038:[C21H30O4-H]+;355.2622:[C24H37O2-2H]+;356.2664:[C24H37O2-H]+;357.2695:[C24H37O2]+;373.2707:[C24H36O3]+H+ UHFFFAOYSA ZXQCKAYQYGLLES 368.7359318363816 67.0565_36.3;79.0534_38.1;83.0501_45.4;93.0702_127.1;95.0848_89.9;105.0698_109.0;107.0855_127.1;109.1019_66.3;119.0852_163.5;122.105_42.7;133.1009_99.9;135.1171_44.5;137.0969_36.3;165.0905_40.9;259.1663_49.0;261.1809_40.9;273.1824_69.9;319.2409_48.1;345.2038_47.2;355.2622_999.0;356.2664_263.4;357.2695_38.1;373.2707_40.0 23 44 1076 1076_CNP0242586 0.8836863486969674 0.7814940896855865 InChI=1S/C24H38O4/c1-6-27-23(5)14-24-13-17(23)8-9-18(24)22(4)11-7-10-21(3,15-25)19(22)12-20(24)28-16(2)26/h8-9,17-20,25H,6-7,10-15H2,1-5H3 1156.0;1492.0;1056.0;1244.0;1056.0;1044.0;1156.0;1492.0;696.0;1392.0;808.0;1303.0;1144.0;1203.0;1044.0;1103.0;1256.0;360.0;1056.0;1044.0;1156.0;1156.0;1244.0;1392.0 2 67.0565:[C]([C])[C]([C])[C];79.0534:[C](=[C])[C][C]([C])[C];83.0501:[C]([C][C])[C][C][O];93.0702:[C](=[C])[C][C]([C])[C][C];95.0848:[C](=[C])[C][C]([C])[C][C];107.0855:[C]1[C][C][C]([C])[C][C]1[C];109.1019:[C]1[C][C][C]([C])[C][C]1[C];117.0702:[C]1=[C][C]2[C][C]([C][C]2[C])[C]1;119.0852:[C]1=[C][C]2[C][C]([C][C]2[C])[C]1;122.105:[C]1[C][C][C]([C])[C]([C])[C]1[C];135.1171:[C]1[C][C][C]([C])[C]([C])C1([C])[C];137.0969:[C]1=[C][C]2[C][C]([C]C2([C])[O])[C]1;147.0816:[C]1=[C][C]2[C][C]([C]C2([C])O[C])[C]1;165.0905:[C]1=[C][C][C][C]([C]1)[C]([C])OC([C])=O;259.1663:[C]1=[C][C]2[C]C3([C][C]2[C])[C]1C([C])([C])[C][C][C]3OC([C])=O;261.1809:[C]([C])OC1([C])[C]C23[C][C]1[C]=[C][C]3C([C])([C])[C][C][C]2[O];273.1824:[C]1=[C][C][C][C]2[C]1C3([C])[C][C][C][C]([C])[C]3[C][C]2OC([C])=O;299.2005:[C]1=[C][C][C]C2([C])[C]1C3([C])[C][C][C]C([C])([C])[C]3[C][C]2OC([C])=O;319.2409:[C]([C])OC1([C])[C]C23[C][C]1[C]=[C][C]3C([C])([C][C])[C][C][C]2OC([C])=O;345.2038:[C]1=[C][C]2[C]C3([C]C2([C])[O])[C]1C4([C])[C][C][C]C([C])([C][O])[C]4[C][C]3O[C]=O;355.2622:[C]([C])OC1([C])[C]C23[C][C]1[C]=[C][C]3C4([C])[C][C][C]C([C])([C])[C]4[C][C]2O[C][C];356.2664:[C]([C])OC1([C])[C]C23[C][C]1[C]=[C][C]3C4([C])[C][C][C]C([C])([C])[C]4[C][C]2O[C][C];357.2695:[C]([C])OC1([C])[C]C23[C][C]1[C]=[C][C]3C4([C])[C][C][C]C([C])([C])[C]4[C][C]2O[C][C];373.2707:[C]([C])OC1([C])[C]C23[C][C]1[C]=[C][C]3C4([C])[C][C][C]C([C])([C])[C]4[C][C]2OC([C])=O 390.277009696 CNP0139034 C24H38O4 67.0565:[C5H8-H]+;79.0534:[C6H8-H]+;83.0501:[C5H9O-2H]+;93.0702:[C7H10-H]+;95.0848:[C7H10]+H+;107.0855:[C8H12-H]+;109.1019:[C8H12]+H+;117.0702:[C9H11-2H]+;119.0852:[C9H11]+;122.105:[C9H14]+;135.1171:[C10H16-H]+;137.0969:[C9H11O+H]+H+;147.0816:[C10H13O-2H]+;165.0905:[C10H12O2]+H+;259.1663:[C17H23O2]+;261.1809:[C17H25O2]+;273.1824:[C18H25O2]+;299.2005:[C20H28O2-H]+;319.2409:[C20H30O3]+H+;345.2038:[C21H30O4-H]+;355.2622:[C24H37O2-2H]+;356.2664:[C24H37O2-H]+;357.2695:[C24H37O2]+;373.2707:[C24H36O3]+H+ UHFFFAOYSA ICLBGSATRUDVEM 368.0145674504692 67.0565_36.3;79.0534_38.1;83.0501_45.4;93.0702_127.1;95.0848_89.9;107.0855_127.1;109.1019_66.3;117.0702_48.1;119.0852_163.5;122.105_42.7;135.1171_44.5;137.0969_36.3;147.0816_51.8;165.0905_40.9;259.1663_49.0;261.1809_40.9;273.1824_69.9;299.2005_40.9;319.2409_48.1;345.2038_47.2;355.2622_999.0;356.2664_263.4;357.2695_38.1;373.2707_40.0 24 44 1076 1076_CNP0139034 0.894786597967019 0.7552548553096653 InChI=1S/C24H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-18-22(27)23-20(25)16-17-21(26)24(23)28-19/h16-17,19,25-26H,2-15,18H2,1H3 1256.0;1772.0;1056.0;1044.0;1256.0;1244.0;720.0;1256.0;820.0;920.0;360.0;1256.0;808.0;1572.0;708.0 2 67.0565:[C]([C])[C][C][C];83.0501:[C]([C])[C][C][C]=O;95.0848:[C]([C])[C][C][C][C][C];109.1019:[C]([C])[C][C][C][C][C][C];137.0969:[C]([C])[C][C][C][C][C][C][C]=O;149.0226:[c]1[c]c(c(C([C])=O)[c]c1[O])[O];165.0905:[C]([C])[C][C][C][C]1[C]C([c][c]O1)=O;167.0334:[c]1[c]c(c(C([C])=O)c(c1[O])[O])[O];261.1809:[C]([C])[C][C][C][C][C][C][C][C][C][C][C]1[C]C([c][c]O1)=O;319.2409:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C]Oc1c([c][c]c([c]1)[O])[O];345.2038:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C]Oc1c([c][c]c(c1[C]=O)[O])[O];355.2622:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C]1[C]C(c2[c][c][c][c]c2O1)=O;356.2664:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C]1[C]C(c2[c][c][c][c]c2O1)=O;357.2695:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C]1[C]C(c2[c][c][c][c]c2O1)=O;373.2707:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C]1[C]C(c2[c][c][c]c(c2O1)[O])=O 390.277009696 CNP0134988 C24H38O4 67.0565:[C5H9-2H]+;83.0501:[C5H7O]+;95.0848:[C7H13-2H]+;109.1019:[C8H15-2H]+;137.0969:[C9H15O-2H]+;149.0226:[C8H6O3-H]+;165.0905:[C10H13O2]+;167.0334:[C8H6O4]+H+;261.1809:[C17H27O2-2H]+;319.2409:[C20H31O3]+;345.2038:[C21H31O4-2H]+;355.2622:[C24H34O2]+H+;356.2664:[C24H34O2+H]+H+;357.2695:[C24H34O2+2H]+H+;373.2707:[C24H36O3]+H+ UHFFFAOYSA CSGCJYSHBLKFHG 355.658209780546 67.0565_36.3;83.0501_45.4;95.0848_89.9;109.1019_66.3;137.0969_36.3;149.0226_208.9;165.0905_40.9;167.0334_38.1;261.1809_40.9;319.2409_48.1;345.2038_47.2;355.2622_999.0;356.2664_263.4;357.2695_38.1;373.2707_40.0 15 44 1076 1076_CNP0134988 0.859201994227076 0.72888896537175 InChI=1S/C24H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(26)24-22(27)18-20(25)19-23(24)28/h5-6,18-19,25,27-28H,2-4,7-17H2,1H3 796.0;1672.0;796.0;796.0;1191.0;720.0;796.0;820.0;920.0;360.0;896.0;1672.0;708.0;1672.0;348.0 2 67.0565:[C]([C])[C][C]=[C];83.0501:[C]([C])[C][C][C]=O;95.0848:[C]([C])[C][C]=[C][C][C];109.1019:[C]([C])[C][C]=[C][C][C][C];122.105:[C]([C])[C][C]=[C][C][C][C][C];137.0969:[C]([C])[C][C][C][C][C]C([c])=O;149.0226:[c]1[c]c(c(C([C])=O)c([c]1)[O])[O];165.0905:[C]([C])[C][C][C][C]C([c]c([c])[O])=O;167.0334:c1([c]c(c(C([C])=O)c([c]1)[O])[O])[O];261.1809:[C](=[C])[C][C][C][C][C][C][C][C][C][C][C]C([c]c([c])[O])=O;319.2409:[C](=[C])[C][C][C][C][C][C][C][C][C][C][C][C]c1c([c]c([c]c1[O])[O])[O];355.2622:[C]([C])[C][C][C]=[C][C][C][C][C][C][C][C][C][C][C][C]C(c1[c][c][c][c]c1[O])=O;356.2664:[C]([C])[C][C][C]=[C][C][C][C][C][C][C][C][C][C][C][C]C(c1[c][c][c][c]c1[O])=O;357.2695:[C]([C])[C][C][C]=[C][C][C][C][C][C][C][C][C][C][C][C]C(c1[c][c][c][c]c1[O])=O;373.2707:[C]([C])[C][C][C]=[C][C][C][C][C][C][C][C][C][C][C][C]C(c1c([c][c][c]c1[O])[O])=O 390.277009696 CNP0125308 C24H38O4 67.0565:[C5H8-H]+;83.0501:[C5H8O-H]+;95.0848:[C7H12-H]+;109.1019:[C8H14-H]+;122.105:[C9H16-2H]+;137.0969:[C9H14O-H]+;149.0226:[C8H5O3]+;165.0905:[C10H14O2-H]+;167.0334:[C8H7O4]+;261.1809:[C17H26O2-H]+;319.2409:[C20H29O3+H]+H+;355.2622:[C24H34O2]+H+;356.2664:[C24H34O2+H]+H+;357.2695:[C24H34O2+2H]+H+;373.2707:[C24H36O3]+H+ UHFFFAOYSA STAYPJCQQIJWNF 343.24220854776337 67.0565_36.3;83.0501_45.4;95.0848_89.9;109.1019_66.3;122.105_42.7;137.0969_36.3;149.0226_208.9;165.0905_40.9;167.0334_38.1;261.1809_40.9;319.2409_48.1;355.2622_999.0;356.2664_263.4;357.2695_38.1;373.2707_40.0 15 44 1076 1076_CNP0125308 0.8473089326025066 0.6992402159937223 InChI=1S/C24H38O4/c1-17(2)9-8-10-18(3)15-28-22(26)20-13-11-19(12-14-20)21(25)23(4,5)16-24(6,7)27/h11-14,17-18,27H,8-10,15-16H2,1-7H3 1772.0;896.0;1091.0;796.0;1191.0;1291.0;448.0;908.0;1203.0;1103.0;1103.0;360.0;1584.0;696.0;708.0;896.0 2 67.0565:[c]([c])[c][c][c];79.0534:[c]1[c][c][c][c][c]1;83.0501:C([C])([C])([C])[C]=O;95.0848:[C]([C])([C])[C][C]([C])[C];137.0969:C([c])(C([C])([C])[C][C]([C])[C])=O;147.0816:[c]1[c]c([c][c][c]1)C([C]([C])[C])=O;149.0226:[c]1[c]c([c][c]c1C(=O)[O])[C]=O;165.0905:[c]1[c][c][c][c]c1C(=O)O[C][C][C];259.1663:[C]([C][C][C]([C])[C]OC(c1[c][c]c([c][c]1)[C])=O)[C]([C])[C];261.1809:[C]([C][C][C]([C])[C]OC(c1[c][c]c([c][c]1)[C])=O)[C]([C])[C];299.2005:[C]([C][C][C]([C])[C]OC(c1[c][c]c([c][c]1)[C][C]([C])[C])=O)[C]([C])[C];319.2409:[C]([C][C][C]([C])[C]OC(c1[c][c]c([c][c]1)C([C]([C])[C])=O)=O)[C]([C])[C];355.2622:[C]([C][C][C]([C])[C]OC(c1[c][c]c([c][c]1)[C]C([C])([C])[C][C]([C])[C])=O)[C]([C])[C];356.2664:[C]([C][C][C]([C])[C]OC(c1[c][c]c([c][c]1)[C]C([C])([C])[C][C]([C])[C])=O)[C]([C])[C];357.2695:[C]([C][C][C]([C])[C]OC(c1[c][c]c([c][c]1)[C]C([C])([C])[C][C]([C])[C])=O)[C]([C])[C];373.2707:[C]([C][C][C]([C])[C]OC(c1[c][c]c([c][c]1)C(C([C])([C])[C][C]([C])[C])=O)=O)[C]([C])[C] 390.277009696 CNP0427170 C24H38O4 67.0565:[C5H4+2H]+H+;79.0534:[C6H4+2H]+H+;83.0501:[C5H8O-H]+;95.0848:[C7H13-2H]+;137.0969:[C9H13O]+;147.0816:[C10H10O]+H+;149.0226:[C8H4O3]+H+;165.0905:[C10H10O2+2H]+H+;259.1663:[C17H23O2]+;261.1809:[C17H23O2+H]+H+;299.2005:[C20H29O2-2H]+;319.2409:[C20H29O3+H]+H+;355.2622:[C24H36O2-H]+;356.2664:[C24H36O2]+;357.2695:[C24H36O2]+H+;373.2707:[C24H36O3]+H+ UHFFFAOYSA AQDJCYXSHOYZNA 329.28027099530914 67.0565_36.3;79.0534_38.1;83.0501_45.4;95.0848_89.9;137.0969_36.3;147.0816_51.8;149.0226_208.9;165.0905_40.9;259.1663_49.0;261.1809_40.9;299.2005_40.9;319.2409_48.1;355.2622_999.0;356.2664_263.4;357.2695_38.1;373.2707_40.0 16 44 1076 1076_CNP0427170 0.8345773681356885 0.6983200569731138 InChI=1S/C24H38O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-23(26)21(25)19-22(28-2)24(20)27/h10-11,19,26H,3-9,12-18H2,1-2H3 796.0;1244.0;1044.0;1044.0;796.0;808.0;1203.0;796.0;1103.0;1103.0;360.0;896.0;1408.0;1244.0;708.0;1244.0;348.0 2 67.0565:[C]([C])[C][C]=[C];83.0501:[C]([C])[C][C]=[C][O];95.0848:[C]([C])[C][C][C][C]=[C];109.1019:[C]([C])[C][C][C][C][C]=[C];122.105:[C]([C])[C][C][C][C][C][C]=[C];135.1171:[C](=[C])[C][C][C][C][C][C][C][C];137.0969:[C]([C])[C][C][C][C][C][C]=[C][O];149.0226:[C]([C])C1=C(C([C]=[C]C1=O)=O)[O];165.0905:[C]([C])[C][C][C][C][C][C]=C([C]=O)[O];167.0334:C1([C])=C(C([C]=C(C1=O)O[C])=O)[O];261.1809:[C]([C])[C][C][C][C]=[C][C][C][C][C][C][C][C][C]=C([C]=O)[O];319.2409:[C]([C])[C][C][C][C][C][C]=[C][C][C][C][C][C][C][C]C(=C([C]=O)[O])[C]=O;345.2038:[C]([C])[C][C][C][C][C]=[C][C][C][C][C][C][C][C]C1=C(C([C]=C(C1=O)[O])=O)[O];355.2622:[C]([C])[C][C][C][C][C][C][C]=[C][C][C][C][C][C][C][C]C1=[C][C][C]=C(C1=O)O[C];356.2664:[C]([C])[C][C][C][C][C][C][C]=[C][C][C][C][C][C][C][C]C1=[C][C][C]=C(C1=O)O[C];357.2695:[C]([C])[C][C][C][C][C][C][C]=[C][C][C][C][C][C][C][C]C1=[C][C][C]=C(C1=O)O[C];373.2707:[C]([C])[C][C][C][C][C][C][C]=[C][C][C][C][C][C][C][C]C1=[C]C([C]=C(C1=O)O[C])=O 390.277009696 CNP0113430 C24H38O4 67.0565:[C5H8-H]+;83.0501:[C5H7O]+;95.0848:[C7H12-H]+;109.1019:[C8H14-H]+;122.105:[C9H16-2H]+;135.1171:[C10H16-H]+;137.0969:[C9H15O-2H]+;149.0226:[C8H5O3]+;165.0905:[C10H15O2-2H]+;167.0334:[C8H7O4]+;261.1809:[C17H27O2-2H]+;319.2409:[C20H31O3]+;345.2038:[C21H30O4-H]+;355.2622:[C24H36O2-H]+;356.2664:[C24H36O2]+;357.2695:[C24H36O2]+H+;373.2707:[C24H36O3]+H+ UHFFFAOYSA BZMSLQOXZNQUIE 328.84695751485646 67.0565_36.3;83.0501_45.4;95.0848_89.9;109.1019_66.3;122.105_42.7;135.1171_44.5;137.0969_36.3;149.0226_208.9;165.0905_40.9;167.0334_38.1;261.1809_40.9;319.2409_48.1;345.2038_47.2;355.2622_999.0;356.2664_263.4;357.2695_38.1;373.2707_40.0 17 44 1076 1076_CNP0113430 0.8392096844230051 0.6982604375647025 InChI=1S/C24H38O4/c1-2-3-4-5-6-7-8-9-10-11-22-18-21(26)19-24(27-22)17-16-23(28-24)14-12-20(25)13-15-23/h12-15,21-22,26H,2-11,16-19H2,1H3 1256.0;1651.0;1256.0;1451.0;696.0;1404.0;1044.0;1256.0;1244.0;1451.0;1203.0;1651.0;1256.0;1103.0;1080.0;360.0;1604.0;1428.0;1504.0;1404.0 2 67.0565:[C]([C])[C][C][C];79.0534:[C]1=[C][C][C]=[C][C]1;83.0501:[C]([C])[C][C][C][O];91.0542:[C]1=[C][C][C]=[C][C]1[C];93.0702:[C](=[C])[C]([C]=[C])[C][C];95.0848:[C]([C])[C][C][C][C][C];105.0698:[C]1=[C][C][C]=[C][C]1[C][C];107.0855:[C]1=[C][C][C]=[C][C]1[C][C];109.1019:[C]([C])[C][C][C][C][C][C];137.0969:[C](=[C])C1([C]=[C])[C][C][C]([C])O1;147.0816:[C]1=[C]C([C]=[C][C]1[C][C][C][C])=O;149.0226:[C]1=[C]C([C]=[C][C]1O[C]([C])[O])=O;165.0905:[C](=[C])C1([C]=[C])[C][C][C]([C][C][O])O1;311.2562:[C]([C])[C][C][C][C][C][C][C][C][C][C]1[C][C]([C]C2([C][C][C]O2)O1)[O];319.2409:[C]([C])[C][C][C][C][C][C][C]1[C][C]([C]C2([C][C]C([C]=[C])([C]=[C])O2)O1)[O];345.2038:[C]([C])[C][C][C][C][C][C][C][C][C]1[C][C]([C][C](O1)O[C]2[C]=[C]C([C]=[C]2)=O)[O];355.2622:[C]([C])[C][C][C][C][C][C][C][C][C][C]1[C][C][C]C2([C][C]C3([C]=[C][C][C]=[C]3)O2)O1;356.2664:[C]([C])[C][C][C][C][C][C][C][C][C][C]1[C][C][C]C2([C][C]C3([C]=[C][C][C]=[C]3)O2)O1;357.2695:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C]1[C][C]C2([C]=[C]C([C]=[C]2)=O)O1;373.2707:[C]([C])[C][C][C][C][C][C][C][C][C][C]1[C][C][C]C2([C][C]C3([C]=[C]C([C]=[C]3)=O)O2)O1 390.277009696 CNP0132179 C24H38O4 67.0565:[C5H9-2H]+;79.0534:[C6H4+2H]+H+;83.0501:[C5H9O-2H]+;91.0542:[C7H6]+H+;93.0702:[C7H8]+H+;95.0848:[C7H13-2H]+;105.0698:[C8H8]+H+;107.0855:[C8H8+2H]+H+;109.1019:[C8H15-2H]+;137.0969:[C9H10O+2H]+H+;147.0816:[C10H10O]+H+;149.0226:[C8H6O3-H]+;165.0905:[C10H12O2]+H+;311.2562:[C19H34O3]+H+;319.2409:[C20H31O3]+;345.2038:[C21H31O4-2H]+;355.2622:[C24H36O2-H]+;356.2664:[C24H36O2]+;357.2695:[C24H37O2]+;373.2707:[C24H36O3]+H+ UHFFFAOYSA PDRKXTBGPRXZHI 328.8188820487873 67.0565_36.3;79.0534_38.1;83.0501_45.4;91.0542_90.8;93.0702_127.1;95.0848_89.9;105.0698_109.0;107.0855_127.1;109.1019_66.3;137.0969_36.3;147.0816_51.8;149.0226_208.9;165.0905_40.9;311.2562_37.2;319.2409_48.1;345.2038_47.2;355.2622_999.0;356.2664_263.4;357.2695_38.1;373.2707_40.0 20 44 1076 1076_CNP0132179 0.8340912542053818 0.6918317749912403 InChI=1S/C24H38O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-23(26)21(25)19-22(28-2)24(20)27/h8-9,19,26H,3-7,10-18H2,1-2H3 796.0;1244.0;1044.0;796.0;1044.0;808.0;1203.0;796.0;1103.0;1103.0;360.0;896.0;1244.0;708.0;1244.0;348.0 2 67.0565:[C]([C])[C][C]=[C];83.0501:[C]([C])[C][C]=[C][O];95.0848:[C]([C])[C][C][C][C]=[C];109.1019:[C]([C])[C][C][C][C]=[C][C];122.105:[C]([C])[C][C][C][C]=[C][C][C];137.0969:[C]([C])[C][C][C][C][C][C]=[C][O];149.0226:[C]([C])C1=C(C([C]=[C]C1=O)=O)[O];165.0905:[C]([C])[C][C][C][C][C][C]=C([C]=O)[O];167.0334:C1([C])=C(C([C]=C(C1=O)O[C])=O)[O];261.1809:[C]([C])[C][C]=[C][C][C][C][C][C][C][C][C][C][C]=C([C]=O)[O];319.2409:[C]([C])[C][C][C][C]=[C][C][C][C][C][C][C][C][C][C]C(=C([C]=O)[O])[C]=O;345.2038:[C]([C])[C][C][C]=[C][C][C][C][C][C][C][C][C][C]C1=C(C([C]=C(C1=O)[O])=O)[O];355.2622:[C]([C])[C][C][C][C][C]=[C][C][C][C][C][C][C][C][C][C]C1=[C][C][C]=C(C1=O)O[C];356.2664:[C]([C])[C][C][C][C][C]=[C][C][C][C][C][C][C][C][C][C]C1=[C][C][C]=C(C1=O)O[C];357.2695:[C]([C])[C][C][C][C][C]=[C][C][C][C][C][C][C][C][C][C]C1=[C][C][C]=C(C1=O)O[C];373.2707:[C]([C])[C][C][C][C][C]=[C][C][C][C][C][C][C][C][C][C]C1=[C]C([C]=C(C1=O)O[C])=O 390.277009696 CNP0309121 C24H38O4 67.0565:[C5H8-H]+;83.0501:[C5H7O]+;95.0848:[C7H12-H]+;109.1019:[C8H14-H]+;122.105:[C9H16-2H]+;137.0969:[C9H15O-2H]+;149.0226:[C8H5O3]+;165.0905:[C10H15O2-2H]+;167.0334:[C8H7O4]+;261.1809:[C17H27O2-2H]+;319.2409:[C20H31O3]+;345.2038:[C21H30O4-H]+;355.2622:[C24H36O2-H]+;356.2664:[C24H36O2]+;357.2695:[C24H36O2]+H+;373.2707:[C24H36O3]+H+ UHFFFAOYSA GCSKCOTXJCWJBF 325.7915508028024 67.0565_36.3;83.0501_45.4;95.0848_89.9;109.1019_66.3;122.105_42.7;137.0969_36.3;149.0226_208.9;165.0905_40.9;167.0334_38.1;261.1809_40.9;319.2409_48.1;345.2038_47.2;355.2622_999.0;356.2664_263.4;357.2695_38.1;373.2707_40.0 16 44 1076 1076_CNP0309121 0.8361012635297668 0.6764751829779044 InChI=1S/C24H38O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-19-28-24(26)18-16-21-15-17-22(25)23(20-21)27-2/h15-18,20,25H,3-14,19H2,1-2H3 1772.0;1772.0;1672.0;1572.0;1672.0;1772.0;1191.0;808.0;1303.0;1203.0;1103.0;360.0;1684.0;1572.0;1584.0 2 67.0565:[C]=[C]c([c])[c];79.0534:[c][c]c([C]=[C])[c];83.0501:[c]([c])[c][c]O[C];149.0226:[c]([c]c([C]=[C]C(=O)[O])[c])[c][O];165.0905:[C]([C])[C][C][C]OC([C]=[C][c][c])=O;167.0334:[C](=[C][c][c]c([c][O])O[C])C(=O)[O];259.1663:[C]([C])[C][C][C][C][C][C][C][C]OC([C]=[C]c([c][c])[c])=O;261.1809:[C]([C])[C][C][C][C][C][C][C][C]OC([C]=[C]c([c][c])[c])=O;273.1824:[C]([C])[C][C][C][C][C][C][C][C][C]OC([C]=[C]c([c][c])[c])=O;319.2409:[C]([C])[C][C][C][C][C][C][C][C]O[C][C]=[C]c1[c][c]c(c([c]1)O[C])[O];345.2038:[C]([C])[C][C][C][C][C][C][C][C][C][C]OC([C]=[C]c1[c][c]c(c([c]1)[O])[O])=O;355.2622:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C]O[C][C]=[C]c1[c][c][c]c([c]1)O[C];356.2664:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C]O[C][C]=[C]c1[c][c][c]c([c]1)O[C];357.2695:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C]O[C][C]=[C]c1[c][c][c]c([c]1)O[C];373.2707:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C]OC([C]=[C]c1[c][c][c]c([c]1)O[C])=O 390.277009696 CNP0211504 C24H38O4 67.0565:[C5H4+2H]+H+;79.0534:[C6H5+H]+H+;83.0501:[C5H5O+H]+H+;149.0226:[C8H6O3-H]+;165.0905:[C10H13O2]+;167.0334:[C8H7O4]+;259.1663:[C17H25O2-2H]+;261.1809:[C17H25O2]+;273.1824:[C18H27O2-2H]+;319.2409:[C20H29O3+H]+H+;345.2038:[C21H30O4-H]+;355.2622:[C24H37O2-2H]+;356.2664:[C24H37O2-H]+;357.2695:[C24H37O2]+;373.2707:[C24H36O3]+H+ UHFFFAOYSA ORLGRYVAVYRPCN 318.55995475890296 67.0565_36.3;79.0534_38.1;83.0501_45.4;149.0226_208.9;165.0905_40.9;167.0334_38.1;259.1663_49.0;261.1809_40.9;273.1824_69.9;319.2409_48.1;345.2038_47.2;355.2622_999.0;356.2664_263.4;357.2695_38.1;373.2707_40.0 15 44 1076 1076_CNP0211504 0.8234565878343814 0.669856720577637 InChI=1S/C24H38O4/c1-4-23(5-2)13-7-14-24(6-3)17-9-8-16-12-15-27-22(26)20(16)21(17)28-19(25)11-10-18(23)24/h17-19,21,25H,4-15H2,1-3H3 1244.0;1404.0;1404.0;1492.0;1256.0;1504.0;1404.0;1156.0;1244.0;796.0;1280.0;1180.0;1492.0;1080.0;360.0;1244.0;1651.0;1492.0 2 67.0565:[C]([C])[C]([C])[C];79.0534:[C]1[C][C]=[C][C][C]1;83.0501:[C]([C]C([C])=[C])[O];91.0542:[C]1[C]C([C])=[C][C][C]1;93.0702:[C]1[C]C([C])=[C][C][C]1;95.0848:[C]([C])[C]([C])[C][C][C];109.1019:[C]([C])[C]([C][C][C])[C][C];135.1171:[C]([C])[C]1[C][C][C][C]([C][C])[C]1;137.0969:[C]1[C]C=2[C][C]O[C]C2[C][C]1;167.0334:[C]1[C][C]=C([C]([C])O[C][O])C(=O)O1;261.1809:[C]([C])C1([C][C][C])[C]2[C][C]C([C])=[C][C]2O[C]([C][C][C]1)[O];299.2005:[C]([C])C1([C])[C][C][C]C([C][C])([C]2[C][C]C=3[C][C]OC(C3[C]2)=O)[C]1;319.2409:[C]([C])C1([C])[C][C][C]C([C][C])([C]2[C][C]C=3[C][C]OC(C3[C]2[O])=O)[C]1;345.2038:[C]([C])C12[C][C][C][C]([C])[C]2[C][C][C]([O])O[C]3[C]1[C][C]C=4[C][C]OC(C43)=O;355.2622:[C]([C])C1([C][C])[C][C][C]C2([C][C])[C]3[C][C]C([C][C])=C([C]3O[C][C][C][C]12)[C]=O;356.2664:[C]([C])C1([C][C])[C][C][C]C2([C][C])[C]3[C][C]C([C][C])=C([C]3O[C][C][C][C]12)[C]=O;357.2695:[C]([C])C1([C][C])[C][C][C]C2([C][C])[C]3[C][C]C([C][C])=C([C]3O[C][C][C][C]12)[C]=O;373.2707:[C]([C])C1([C][C])[C][C][C]C2([C][C])[C]3[C][C]C=4[C][C]OC(C4[C]3O[C][C][C][C]12)=O 390.277009696 CNP0329268 C24H38O4 67.0565:[C5H9-2H]+;79.0534:[C6H6]+H+;83.0501:[C5H6O]+H+;91.0542:[C7H8-H]+;93.0702:[C7H8]+H+;95.0848:[C7H13-2H]+;109.1019:[C8H14-H]+;135.1171:[C10H17-2H]+;137.0969:[C9H10O+2H]+H+;167.0334:[C8H8O4-H]+;261.1809:[C17H26O2-H]+;299.2005:[C20H29O2-2H]+;319.2409:[C20H29O3+H]+H+;345.2038:[C21H30O4-H]+;355.2622:[C24H37O2-2H]+;356.2664:[C24H37O2-H]+;357.2695:[C24H37O2]+;373.2707:[C24H36O3]+H+ UHFFFAOYSA JDUSCSPIVQBUQR 315.4432445885144 67.0565_36.3;79.0534_38.1;83.0501_45.4;91.0542_90.8;93.0702_127.1;95.0848_89.9;109.1019_66.3;135.1171_44.5;137.0969_36.3;167.0334_38.1;261.1809_40.9;299.2005_40.9;319.2409_48.1;345.2038_47.2;355.2622_999.0;356.2664_263.4;357.2695_38.1;373.2707_40.0 18 44 1076 1076_CNP0329268 0.827234738019979 0.57620639688752 InChI=1S/C24H38O4/c1-16-7-6-8-20-22(16,3)11-9-18-15-24(14-13-23(18,20)4)12-10-19(27-28-24)17(2)21(25)26-5/h17-20H,1,6-15H2,2-5H3 796.0;1492.0;1042.0;1244.0;1044.0;1044.0;1244.0;796.0;696.0;1244.0;696.0;796.0;1290.0;1492.0;1244.0;1044.0;1244.0;796.0;1244.0;1256.0;1056.0;1244.0;808.0;1244.0;1056.0;1244.0;1449.0;820.0;606.0 2 67.0565:[C]([C][C])[C]=[C];79.0534:C(=[C])([C])[C]([C])[C];83.0501:[C][C][C]([C][C])[O];91.0542:[C]1[C][C][C][C]C1=[C];93.0702:[C]1[C][C][C][C]C1=[C];95.0848:[C]([C])C(=[C])[C]([C])[C];105.0698:[C]1[C][C][C][C]([C])C1=[C];107.0855:[C]1[C][C][C][C]([C])C1=[C];109.1019:[C]1[C][C][C][C]([C])C1=[C];119.0852:[C]1[C][C][C][C]([C][C])C1=[C];122.105:[C]1[C][C][C]C([C])([C])C1=[C];135.1171:[C]1[C][C][C]C([C])([C][C])C1=[C];137.0969:[C][C][C]1[C][C]([C][C][C]1[C])[O];147.1161:[C]1[C][C][C]([C])[C]([C])C1([C])[C]=[C];159.1162:[C]1[C][C][C]2[C]([C][C][C][C]2[C])C1=[C];161.1347:[C]1[C][C][C]2[C]([C][C][C][C]2[C])C1=[C];165.0905:[C]1[C][C]OOC12[C][C][C]([C])[C][C]2;175.1482:[C]1[C][C][C]2C([C])([C][C][C][C]2[C])C1=[C];201.1651:[C]1[C][C][C]2[C]([C][C][C]([C])C2([C])[C][C])C1=[C];213.1645:[C]1[C][C][C]2[C]([C][C][C]3[C][C][C][C]C32[C])C1=[C];215.1791:[C]1[C][C][C]2[C]([C][C][C]3[C][C][C][C]C32[C])C1=[C];259.1663:[C]1[C][C]2[C]C3([C][C][C]OO3)[C][C]C2([C])[C]C1([C])[C]=[C];261.1809:[C]1[C][C][C]2C([C])([C][C][C]3[C][C]([C][C]C32[C])O[O])C1=[C];273.1824:[C]1[C][C][C]2C([C])([C][C][C]([C][C]3[C][C][C]OO3)[C]2[C])C1=[C];319.2409:[C]([C])[C]1[C]([C])[C][C][C]2[C]C3([C][C][C]([C]([C])[C]=O)OO3)[C][C]C21[C];345.2038:[C]1[C][C][C]([C]([C])C1=[C])C2([C])[C][C]C3([C][C][C]([C]C(=O)O[C])OO3)[C][C]2;356.2664:[C]1[C][C][C]2C([C])([C][C][C]3[C]C([C][C][C][C]([C])[C]O[C])([C][C]C32[C])[O])C1=[C];357.2695:[C]1[C][C][C]2C([C])([C][C][C]3[C][C]([C][C][C][C]([C])C(=O)O[C])[C][C]C32[C])C1=[C];373.2707:[C]1[C][C][C]2C([C])([C][C][C]3[C]C([C][C][C][C]([C])C(=O)O[C])([C][C]C32[C])[O])C1=[C] 390.277009696 CNP0075197 C24H38O4 67.0565:[C5H8-H]+;79.0534:[C6H8-H]+;83.0501:[C5H9O-2H]+;91.0542:[C7H9-2H]+;93.0702:[C7H9]+;95.0848:[C7H11]+;105.0698:[C8H11-2H]+;107.0855:[C8H12-H]+;109.1019:[C8H12]+H+;119.0852:[C9H13-2H]+;122.105:[C9H14]+;135.1171:[C10H16-H]+;137.0969:[C9H14O-H]+;147.1161:[C11H16-H]+;159.1162:[C12H17-2H]+;161.1347:[C12H17]+;165.0905:[C10H15O2-2H]+;175.1482:[C13H20-H]+;201.1651:[C15H23-2H]+;213.1645:[C16H23-2H]+;215.1791:[C16H23]+;259.1663:[C17H25O2-2H]+;261.1809:[C17H26O2-H]+;273.1824:[C18H27O2-2H]+;319.2409:[C20H30O3]+H+;345.2038:[C21H31O4-2H]+;356.2664:[C24H38O2-2H]+;357.2695:[C24H38O2-H]+;373.2707:[C24H38O3-H]+ UHFFFAOYSA ZQSPCLSXMHXWQA 271.34222857407366 67.0565_36.3;79.0534_38.1;83.0501_45.4;91.0542_90.8;93.0702_127.1;95.0848_89.9;105.0698_109.0;107.0855_127.1;109.1019_66.3;119.0852_163.5;122.105_42.7;135.1171_44.5;137.0969_36.3;147.1161_76.3;159.1162_81.7;161.1347_43.6;165.0905_40.9;175.1482_79.9;201.1651_67.2;213.1645_56.3;215.1791_47.2;259.1663_49.0;261.1809_40.9;273.1824_69.9;319.2409_48.1;345.2038_47.2;356.2664_263.4;357.2695_38.1;373.2707_40.0 29 44 1076 1076_CNP0075197 0.7897135112132685 0.5603340279059392 InChI=1S/C24H38O4/c1-20(2)27-15-24(28-20)14-23-12-9-17-21(3,18(23)8-7-16(24)13-23)10-6-11-22(17,4)19(25)26-5/h16-18H,6-15H2,1-5H3 1244.0;1492.0;1056.0;1492.0;1392.0;1504.0;1244.0;1044.0;1504.0;1144.0;1504.0;1244.0;1056.0;1492.0;1492.0;1244.0;1404.0;1504.0;1244.0;1268.0;1244.0;796.0;1244.0;1268.0;708.0;1244.0;1663.0;1563.0;820.0 2 67.0565:[C][C][C][C][C];79.0534:[C]1[C][C][C][C][C]1;83.0501:[C]([C])[C]([C])[C]=O;93.0702:[C]1[C][C][C][C]([C])[C]1;95.0848:[C]1[C][C][C][C]([C])[C]1;105.0698:[C]1[C][C]2[C][C]([C][C]2)[C]1;107.0855:[C]1[C][C][C]([C])[C][C]1[C];109.1019:[C]1[C][C][C]([C])[C][C]1[C];119.0852:[C]1[C][C]2[C]C([C])([C][C]2)[C]1;122.105:[C]1[C][C][C]([C])[C]([C])[C]1[C];133.1009:[C]1[C][C]2[C]C([C][C])([C][C]2)[C]1;135.1171:[C]1[C][C][C]([C])[C]([C][C])[C]1[C];137.0969:[C]1[C][C]C([C])([C][C]1[C])[C]=O;147.1161:[C]1[C][C][C][C]2[C][C][C][C]([C])[C]12;161.1347:[C]1[C][C][C][C]2[C][C][C]C([C])([C])[C]12;165.0905:[C]1[C][C]C([C])([C]([C])[C]1)C(=O)O[C];175.1482:[C]1[C][C]2[C]C3([C][C][C][C]([C])[C]13)[C][C]2;201.1651:[C]1[C][C]2[C]C3([C][C][C]C([C])([C][C])[C]13)[C][C]2;215.1791:[C]1[C][C][C][C]2[C][C][C]3C([C])([C][C][C][C]3[C])[C]12;255.2116:[C]1[C][C]2[C]C3([C][C][C]4C([C])([C][C][C][C]4[C])[C]13)[C][C]2[C];259.1663:[C]1[C][C][C][C]2[C][C][C]3[C]([C][C][C]C3([C])C(=O)O[C])[C]12;261.1809:[C]1[C][C]2[C]C3([C][C][C][C]([C])[C]13)[C]C42[C]OC([C])([C])O4;273.1824:[C]1[C][C][C]C2([C][C][C]3[C]([C][C][C]C3([C])C(=O)O[C])[C]12)[C];299.2005:[C]1[C][C]2[C]C3([C][C][C]4[C]([C][C][C]C4([C])C(=O)O[C])[C]13)[C][C]2[C];319.2409:[C]1[C][C]2[C]C3([C][C][C]4C([C])([C][C][C]C4([C])C(=O)O[C])[C]13)[C][C]2[O];345.2038:[C]1[C][C]2[C]C3([C][C][C](C([C])([C])[C]13)[C]([C])C(=O)O[C])[C]C42[C]O[C]([C])O4;356.2664:[C]1[C][C]2[C]C3([C][C][C]4C([C])([C][C][C]C4([C])[C]O[C])[C]13)[C]C2([C])O[C]([C])[C];357.2695:[C]1[C][C]2[C]C3([C][C][C]4C([C])([C][C][C]C4([C])[C]O[C])[C]13)[C]C2([C])O[C]([C])[C];373.2707:[C]1[C][C]2[C]C3([C][C][C]4C([C])([C][C][C]C4([C])C(=O)O[C])[C]13)[C]C2([C])O[C]([C])[C] 390.277009696 CNP0089538 C24H38O4 67.0565:[C5H9-2H]+;79.0534:[C6H8-H]+;83.0501:[C5H6O]+H+;93.0702:[C7H10-H]+;95.0848:[C7H10]+H+;105.0698:[C8H10-H]+;107.0855:[C8H13-2H]+;109.1019:[C8H13]+;119.0852:[C9H12-H]+;122.105:[C9H15-H]+;133.1009:[C10H14-H]+;135.1171:[C10H17-2H]+;137.0969:[C9H12O]+H+;147.1161:[C11H16-H]+;161.1347:[C12H18-H]+;165.0905:[C10H15O2-2H]+;175.1482:[C13H18]+H+;201.1651:[C15H22-H]+;215.1791:[C16H25-2H]+;255.2116:[C19H29-2H]+;259.1663:[C17H25O2-2H]+;261.1809:[C17H26O2-H]+;273.1824:[C18H27O2-2H]+;299.2005:[C20H29O2-2H]+;319.2409:[C20H30O3]+H+;345.2038:[C21H31O4-2H]+;356.2664:[C24H38O2-2H]+;357.2695:[C24H38O2-H]+;373.2707:[C24H38O3-H]+ UHFFFAOYSA FKGSMEQNOGHLAB 263.86774721552524 67.0565_36.3;79.0534_38.1;83.0501_45.4;93.0702_127.1;95.0848_89.9;105.0698_109.0;107.0855_127.1;109.1019_66.3;119.0852_163.5;122.105_42.7;133.1009_99.9;135.1171_44.5;137.0969_36.3;147.1161_76.3;161.1347_43.6;165.0905_40.9;175.1482_79.9;201.1651_67.2;215.1791_47.2;255.2116_38.1;259.1663_49.0;261.1809_40.9;273.1824_69.9;299.2005_40.9;319.2409_48.1;345.2038_47.2;356.2664_263.4;357.2695_38.1;373.2707_40.0 29 44 1076 1076_CNP0089538 0.7924198664908781 0.5482430279882482 InChI=1S/C24H38O4/c1-7-21(25)28-16-13-17(2)12-15-23(4)18(3)10-11-20-19(23)9-8-14-24(20,5)22(26)27-6/h9,13,18,20H,7-8,10-12,14-16H2,1-6H3 796.0;1492.0;808.0;1244.0;1044.0;1044.0;1244.0;1044.0;1056.0;1244.0;1044.0;1244.0;1044.0;1256.0;1156.0;1244.0;1244.0;796.0;796.0;1244.0;1244.0;1244.0;1044.0;1160.0;708.0;796.0;1686.0;1586.0;843.0 2 67.0565:[C][C]C([C])=[C];79.0534:[C]([C][C])=[C][C][C];83.0501:[C]([C]=C([C])[C])[O];91.0542:[C]=1[C][C][C]([C])[C][C]1;93.0702:[C]=1[C][C][C]([C])[C][C]1;95.0848:[C]([C]C([C])=[C])[C][C];105.0698:[C]=1[C][C][C]([C])[C]([C])[C]1;107.0855:[C]=1[C][C][C]([C])[C]([C])[C]1;109.1019:[C]([C]C([C])=[C][C])[C][C];119.0852:[C]1[C][C]([C])[C]([C])C(=[C])[C]1;122.105:[C]1[C][C]([C])[C]([C])C(=[C])[C]1;133.1009:[C]1[C][C]([C])C([C])([C])C(=[C])[C]1;135.1171:[C]1[C][C]([C])C([C])([C])C(=[C])[C]1;137.0969:[C]=1[C][C]C([C])([C]([C])[C]1)[C]=O;147.0816:[C]=1[C][C]C([C])([C]([C][C])[C]1)[C]=O;147.1161:[C]([C][C])=C1[C][C][C][C]([C])[C]1[C];161.1347:[C]([C][C])=C1[C][C][C][C]([C])C1([C])[C];165.0905:[C]=1[C][C]C([C])([C]([C])[C]1)C(=O)O[C];175.1482:[C]=1[C][C][C]([C])[C]2[C][C][C]([C])[C]([C])C12;201.1651:[C]([C])=C1[C][C][C][C]([C])C1([C])[C][C]C([C])=[C];215.1791:[C]([C][C])=C1[C][C][C][C]([C])C1([C])[C][C]C([C])=[C];259.1663:[C]1[C][C]([C])C([C])([C][C]C([C])=[C][C]OC([C])=O)C(=[C])[C]1;261.1809:[C]1[C][C]([C])C([C])([C][C]C([C])=[C][C]OC([C])=O)C(=[C])[C]1;273.1824:[C]=1[C][C]C([C])([C]2[C][C][C]([C])C([C])([C][C][C])C12)C(=O)O[C];319.2409:[C]=1[C][C]C([C])([C]2[C][C][C]([C])C([C])([C][C][C]=[C][C][O])C12)C(=O)O[C];345.2038:[C]=1[C][C]C([C])([C]2[C][C][C]([C])C([C])([C][C][C]=[C][C]O[C]=O)C12)C(=O)O[C];356.2664:[C]([C])[C]O[C][C]=C([C])[C][C]C1([C])[C]([C])[C][C][C]2C1=[C][C][C]C2([C])[C]O[C];357.2695:[C]([C])[C]O[C][C]=C([C])[C][C]C1([C])[C]([C])[C][C][C]2C1=[C][C][C]C2([C])[C]O[C];373.2707:[C]([C])[C]O[C][C]=C([C])[C][C]C1([C])[C]([C])[C][C][C]2C1=[C][C][C]C2([C])C(=O)O[C] 390.277009696 CNP0279628 C24H38O4 67.0565:[C5H8-H]+;79.0534:[C6H8-H]+;83.0501:[C5H8O-H]+;91.0542:[C7H9-2H]+;93.0702:[C7H9]+;95.0848:[C7H11]+;105.0698:[C8H11-2H]+;107.0855:[C8H11]+;109.1019:[C8H13]+;119.0852:[C9H13-2H]+;122.105:[C9H13]+H+;133.1009:[C10H15-2H]+;135.1171:[C10H15]+;137.0969:[C9H10O+2H]+H+;147.0816:[C10H12O-H]+;147.1161:[C11H17-2H]+;161.1347:[C12H19-2H]+;165.0905:[C10H14O2-H]+;175.1482:[C13H20-H]+;201.1651:[C15H23-2H]+;215.1791:[C16H25-2H]+;259.1663:[C17H25O2-2H]+;261.1809:[C17H25O2]+;273.1824:[C18H27O2-2H]+;319.2409:[C20H30O3]+H+;345.2038:[C21H30O4-H]+;356.2664:[C24H38O2-2H]+;357.2695:[C24H38O2-H]+;373.2707:[C24H38O3-H]+ UHFFFAOYSA KJFKVFSPBVQKJL 258.17395609991627 67.0565_36.3;79.0534_38.1;83.0501_45.4;91.0542_90.8;93.0702_127.1;95.0848_89.9;105.0698_109.0;107.0855_127.1;109.1019_66.3;119.0852_163.5;122.105_42.7;133.1009_99.9;135.1171_44.5;137.0969_36.3;147.0816_51.8;147.1161_76.3;161.1347_43.6;165.0905_40.9;175.1482_79.9;201.1651_67.2;215.1791_47.2;259.1663_49.0;261.1809_40.9;273.1824_69.9;319.2409_48.1;345.2038_47.2;356.2664_263.4;357.2695_38.1;373.2707_40.0 29 44 1076 1076_CNP0279628 0.7784479119573984 0.5248782657609212 InChI=1S/C24H38O4/c1-18(12-13-21-20(3)11-8-15-24(21,4)5)9-7-10-19(2)14-16-28-23(26)17-22(25)27-6/h9,14,21H,3,7-8,10-13,15-17H2,1-2,4-6H3 796.0;1160.0;808.0;1160.0;796.0;1244.0;796.0;696.0;1244.0;448.0;1244.0;796.0;808.0;1244.0;1160.0;796.0;796.0;1244.0;1244.0;1244.0;1044.0;1244.0;1056.0;1244.0;1686.0;1586.0;843.0 2 67.0565:[C]([C][C])[C]=[C];79.0534:[C][C][C]C([C])=[C];83.0501:[C]([C]=C([C])[C])[O];93.0702:[C]([C][C][C][C])=[C][C];95.0848:[C]([C][C])=C([C])[C][C];105.0698:[C]([C]C([C])=[C])[C][C]=[C];107.0855:[C]([C][C]C([C])=[C])=[C][C];109.1019:[C]([C][C]C([C])=[C])=[C][C];119.0852:[C]([C]C([C])=[C])[C]C(=[C])[C];122.105:[C]1[C][C]C([C])([C])[C]C1=[C];133.1009:[C]([C])C(=[C])[C][C][C]C([C])=[C];135.1171:[C]([C][C]C([C])=[C])=C([C])[C][C];137.0969:[C]([C][C]C([C])=[C][C][O])=[C][C];147.1161:[C]([C]C([C])=[C])[C]([C]=[C])[C]([C])[C];161.1347:[C]1[C][C]C([C])([C])[C]([C][C][C])C1=[C];165.0905:[C]([C][C]C([C])=[C][C]O[C]=O)=[C][C];175.1482:[C]1[C][C]C([C])([C])[C]([C][C][C]=[C])C1=[C];201.1651:[C]([C][C]C([C])=[C])=C([C])[C][C][C]C(=[C])[C][C];215.1791:[C]([C][C]C([C])=[C])=C([C])[C][C][C]([C]=[C])[C]([C])[C];259.1663:[C]([C][C]C([C])=[C][C]OC([C])=O)=C([C])[C][C][C]C(=[C])[C];261.1809:[C]([C][C]C([C])=[C][C]OC([C])=O)=C([C])[C][C][C]C(=[C])[C];273.1824:[C]([C][C]C([C])=[C][C]O[C]=O)=C([C])[C][C][C]C(=[C])[C][C][C];319.2409:[C]([C][C]C([C])=[C][C]OC([C][C]=O)=O)=C([C])[C][C][C]C([C])([C])[C][C];345.2038:[C]([C][C]C([C])=[C][C]OC([C]C(=O)O[C])=O)=[C][C][C][C](C(=[C])[C])[C]([C])[C];356.2664:[C]([C][C]C([C])=[C][C]O[C][C][C]O[C])=C([C])[C][C][C]1C(=[C])[C][C][C]C1([C])[C];357.2695:[C]([C][C]C([C])=[C][C]O[C][C][C]O[C])=C([C])[C][C][C]1C(=[C])[C][C][C]C1([C])[C];373.2707:[C]([C][C]C([C])=[C][C]OC([C][C]O[C])=O)=C([C])[C][C][C]1C(=[C])[C][C][C]C1([C])[C] 390.277009696 CNP0303299 C24H38O4 67.0565:[C5H8-H]+;79.0534:[C6H9-2H]+;83.0501:[C5H8O-H]+;93.0702:[C7H11-2H]+;95.0848:[C7H12-H]+;105.0698:[C8H11-2H]+;107.0855:[C8H12-H]+;109.1019:[C8H12]+H+;119.0852:[C9H13-2H]+;122.105:[C9H15-H]+;133.1009:[C10H15-2H]+;135.1171:[C10H16-H]+;137.0969:[C9H14O-H]+;147.1161:[C11H17-2H]+;161.1347:[C12H19-2H]+;165.0905:[C10H14O2-H]+;175.1482:[C13H20-H]+;201.1651:[C15H23-2H]+;215.1791:[C16H25-2H]+;259.1663:[C17H25O2-2H]+;261.1809:[C17H25O2]+;273.1824:[C18H27O2-2H]+;319.2409:[C20H30O3]+H+;345.2038:[C21H31O4-2H]+;356.2664:[C24H38O2-2H]+;357.2695:[C24H38O2-H]+;373.2707:[C24H38O3-H]+ UHFFFAOYSA UOAHOWARHINRCQ 247.17122047061392 67.0565_36.3;79.0534_38.1;83.0501_45.4;93.0702_127.1;95.0848_89.9;105.0698_109.0;107.0855_127.1;109.1019_66.3;119.0852_163.5;122.105_42.7;133.1009_99.9;135.1171_44.5;137.0969_36.3;147.1161_76.3;161.1347_43.6;165.0905_40.9;175.1482_79.9;201.1651_67.2;215.1791_47.2;259.1663_49.0;261.1809_40.9;273.1824_69.9;319.2409_48.1;345.2038_47.2;356.2664_263.4;357.2695_38.1;373.2707_40.0 27 44 1076 1076_CNP0303299 0.7557577039233289 0.5240062860679263 InChI=1S/C24H38O4/c1-16-9-8-10-17(2)15-21(27-18(3)25)22-20(23(5,6)28-19(4)26)12-14-24(22,7)13-11-16/h10-11,13,16,20-22H,8-9,12,14-15H2,1-7H3 796.0;1244.0;1056.0;1244.0;796.0;1244.0;1044.0;796.0;1244.0;696.0;1244.0;796.0;1256.0;1244.0;1244.0;1244.0;1256.0;1244.0;1244.0;1244.0;796.0;796.0;1056.0;1244.0;1686.0;1586.0;843.0 2 67.0565:[C]([C])=C([C])[C];79.0534:[C]([C][C]=[C][C])[C];83.0501:C([C])(=[C])[C][C][O];93.0702:[C]([C][C]=C([C])[C])[C];95.0848:[C]([C][C]=[C][C])[C][C];105.0698:[C]([C][C]=[C][C])[C][C]=[C];107.0855:[C]([C][C]=[C][C])[C][C]=[C];109.1019:[C]([C][C]=C([C])[C])[C][C];119.0852:[C]([C][C]=C([C])[C])[C][C]=[C];122.105:[C]([C][C]=[C][C])[C]([C])[C]=[C];133.1009:[C](=[C][C][C])C1([C])[C][C][C][C]1;135.1171:[C]([C][C]=C([C])[C])[C]([C])[C]=[C];137.0969:[C]([C][C]=C([C])[C][C][O])[C][C];147.1161:[C](=[C][C]([C])[C])C1([C])[C][C][C][C]1;161.1347:[C]([C])[C]([C])[C]=[C]C1([C])[C][C][C][C]1;165.0905:[C]([C][C]=C([C])[C][C]OC([C])=O)[C];175.1482:[C](=[C][C][C])C1([C])[C][C][C]([C]1)[C]([C])[C];201.1651:[C]([C][C]=[C][C])[C]([C])[C]=[C]C1([C])[C][C][C][C]1;215.1791:[C]([C][C]=C([C])[C])[C]([C])[C]=[C]C1([C])[C][C][C][C]1;259.1663:[C]1[C][C]=C([C])[C][C]([C]C([C])([C]=[C][C]1)[C][C])OC([C])=O;261.1809:[C]1[C][C]=C([C])[C][C]([C]C([C])([C]=[C][C]1[C])[C])OC([C])=O;273.1824:[C]1[C][C]=C([C])[C][C]([C]2[C][C][C]C2([C])[C]=[C][C]1)OC([C])=O;319.2409:[C](=[C][C][C])C1([C])[C][C][C]([C]1[C]([C]C([C])=[C])[O])C([C])([C])OC([C])=O;345.2038:[C]1[C][C]=C([C])[C][C]([C]([C]C([C])([C])OC([C])=O)[C]([C])[C]=[C][C]1)OC([C])=O;356.2664:[C]1[C][C]=C([C])[C][C]([C]2[C]([C][C]C2([C])[C]=[C][C]1[C])C([C])([C])O[C][C])O[C][C];357.2695:[C]1[C][C]=C([C])[C][C]([C]2[C]([C][C]C2([C])[C]=[C][C]1[C])C([C])([C])O[C][C])O[C][C];373.2707:[C]1[C][C]=C([C])[C][C]([C]2[C]([C][C]C2([C])[C]=[C][C]1[C])C([C])([C])OC([C])=O)O[C][C] 390.277009696 CNP0212490 C24H38O4 67.0565:[C5H8-H]+;79.0534:[C6H9-2H]+;83.0501:[C5H7O]+;93.0702:[C7H11-2H]+;95.0848:[C7H12-H]+;105.0698:[C8H11-2H]+;107.0855:[C8H11]+;109.1019:[C8H14-H]+;119.0852:[C9H13-2H]+;122.105:[C9H14]+;133.1009:[C10H15-2H]+;135.1171:[C10H16-H]+;137.0969:[C9H15O-2H]+;147.1161:[C11H17-2H]+;161.1347:[C12H19-2H]+;165.0905:[C10H15O2-2H]+;175.1482:[C13H21-2H]+;201.1651:[C15H23-2H]+;215.1791:[C16H25-2H]+;259.1663:[C17H25O2-2H]+;261.1809:[C17H26O2-H]+;273.1824:[C18H26O2-H]+;319.2409:[C20H31O3]+;345.2038:[C21H31O4-2H]+;356.2664:[C24H38O2-2H]+;357.2695:[C24H38O2-H]+;373.2707:[C24H38O3-H]+ UHFFFAOYSA IJWGBJZULXHSFI 246.760595190425 67.0565_36.3;79.0534_38.1;83.0501_45.4;93.0702_127.1;95.0848_89.9;105.0698_109.0;107.0855_127.1;109.1019_66.3;119.0852_163.5;122.105_42.7;133.1009_99.9;135.1171_44.5;137.0969_36.3;147.1161_76.3;161.1347_43.6;165.0905_40.9;175.1482_79.9;201.1651_67.2;215.1791_47.2;259.1663_49.0;261.1809_40.9;273.1824_69.9;319.2409_48.1;345.2038_47.2;356.2664_263.4;357.2695_38.1;373.2707_40.0 27 44 1076 1076_CNP0212490 0.7670294421402959 0.5238540778212979 InChI=1S/C24H38O4/c1-16-10-12-22-23(5,6)13-8-14-24(22,7)20(16)11-9-17(2)21(28-19(4)26)15-27-18(3)25/h21-22H,2,8-15H2,1,3-7H3 1044.0;1244.0;1244.0;1044.0;1044.0;1244.0;1044.0;1044.0;1244.0;1044.0;1244.0;1044.0;1244.0;1244.0;1044.0;1044.0;796.0;1244.0;1244.0;1244.0;1044.0;1244.0;1056.0;1244.0;1686.0;1586.0;843.0 2 67.0565:C([C])([C])=[C][C];79.0534:[C][C]C([C])=[C][C];91.0542:[C]([C][C]=[C])[C]=[C][C];93.0702:[C]([C][C]=[C])[C]=[C][C];95.0848:[C]([C])[C]=C([C])[C][C];105.0698:[C]1[C]C([C])=[C][C]([C])[C]1;107.0855:[C]1[C]C([C])=[C][C]([C])[C]1;109.1019:[C]1[C][C][C]([C])[C][C]1[C];119.0852:[C]1[C]C([C])=C([C])[C]([C])[C]1;122.105:[C]1[C]C([C])=C([C])[C]([C])[C]1;133.1009:[C]1[C]C([C])=C([C])C([C])([C])[C]1;135.1171:[C]1[C]C([C])=C([C])C([C])([C])[C]1;147.1161:[C]1[C]C([C])=C([C])C([C])([C][C])[C]1;159.1162:[C]([C][C]=[C])C1=C([C])[C][C][C][C]1[C];161.1347:[C]([C][C]=[C])C1=C([C])[C][C][C][C]1[C];165.0905:[C]([C]C(=[C])[C]OC([C])=O)[C]=[C][C];175.1482:[C]1[C][C]=[C]C2([C])[C][C][C]C([C])([C])[C]12;201.1651:[C]([C][C]=[C])C1=C([C])[C][C][C]C1([C])[C][C][C];215.1791:[C]([C][C]=[C])C1=C([C])[C][C][C](C([C])([C])[C])[C]1[C];259.1663:[C]([C]C(=[C])[C]OC([C])=O)C1=C([C])[C][C][C]C1([C])[C][C];261.1809:[C]([C]C(=[C])[C]OC([C])=O)C1=C([C])[C][C][C]C1([C])[C][C];273.1824:[C]([C]C(=[C])[C]OC([C])=O)C1=C([C])[C][C][C]C1([C])[C][C][C];319.2409:[C]([C]C(=[C])[C]([C][O])OC([C])=O)C1=C([C])[C][C][C](C([C])([C])[C])[C]1[C];345.2038:[C]([C]C(=[C])[C]([C]OC([C])=O)OC([C])=O)C(=[C])C1([C])[C][C][C]C([C])([C])[C]1;356.2664:[C]([C]C(=[C])[C]([C]O[C][C])O[C][C])C1=C([C])[C][C][C]2C([C])([C])[C][C][C]C12[C];357.2695:[C]([C]C(=[C])[C]([C]O[C][C])O[C][C])C1=C([C])[C][C][C]2C([C])([C])[C][C][C]C12[C];373.2707:[C]([C]C(=[C])[C]([C]O[C][C])OC([C])=O)C1=C([C])[C][C][C]2C([C])([C])[C][C][C]C12[C] 390.277009696 CNP0227767 C24H38O4 67.0565:[C5H7]+;79.0534:[C6H9-2H]+;91.0542:[C7H9-2H]+;93.0702:[C7H9]+;95.0848:[C7H11]+;105.0698:[C8H11-2H]+;107.0855:[C8H11]+;109.1019:[C8H13]+;119.0852:[C9H13-2H]+;122.105:[C9H13]+H+;133.1009:[C10H15-2H]+;135.1171:[C10H15]+;147.1161:[C11H17-2H]+;159.1162:[C12H17-2H]+;161.1347:[C12H17]+;165.0905:[C10H13O2]+;175.1482:[C13H20-H]+;201.1651:[C15H23-2H]+;215.1791:[C16H25-2H]+;259.1663:[C17H25O2-2H]+;261.1809:[C17H25O2]+;273.1824:[C18H27O2-2H]+;319.2409:[C20H31O3]+;345.2038:[C21H31O4-2H]+;356.2664:[C24H38O2-2H]+;357.2695:[C24H38O2-H]+;373.2707:[C24H38O3-H]+ UHFFFAOYSA RJMWYUFASKXSRF 246.6889185740761 67.0565_36.3;79.0534_38.1;91.0542_90.8;93.0702_127.1;95.0848_89.9;105.0698_109.0;107.0855_127.1;109.1019_66.3;119.0852_163.5;122.105_42.7;133.1009_99.9;135.1171_44.5;147.1161_76.3;159.1162_81.7;161.1347_43.6;165.0905_40.9;175.1482_79.9;201.1651_67.2;215.1791_47.2;259.1663_49.0;261.1809_40.9;273.1824_69.9;319.2409_48.1;345.2038_47.2;356.2664_263.4;357.2695_38.1;373.2707_40.0 27 44 1076 1076_CNP0227767 0.7636333544775811 0.5191177728737972 InChI=1S/C24H38O4/c1-9-23(7,28-18(4)26)14-12-19-16(2)10-11-20-22(5,6)21(27-17(3)25)13-15-24(19,20)8/h9,19-21H,1-2,10-15H2,3-8H3 808.0;1244.0;808.0;1244.0;1044.0;1244.0;1044.0;1044.0;1244.0;1044.0;1244.0;1044.0;1056.0;1244.0;1244.0;1044.0;1244.0;1256.0;1256.0;1244.0;796.0;1244.0;808.0;1244.0;1686.0;1586.0;843.0 2 67.0565:[C](=[C])[C]([C])[C];79.0534:[C][C]C(=[C])[C][C];83.0501:[C](=[C])C([C])([C])[O];93.0702:[C][C]C(=[C])[C][C][C];95.0848:[C][C]C(=[C])[C][C][C];105.0698:[C]1[C]C(=[C])[C][C]([C])[C]1;107.0855:[C]1[C]C(=[C])[C][C]([C])[C]1;109.1019:[C]([C][C]=[C])[C][C]([C])[C];119.0852:[C]1[C]C(=[C])[C]([C])[C]([C])[C]1;122.105:[C]1[C]C(=[C])[C]([C])[C]([C])[C]1;133.1009:[C]1[C]C(=[C])[C]([C])C([C])([C])[C]1;135.1171:[C]1[C]C(=[C])[C]([C])C([C])([C])[C]1;137.0969:[C](=[C])C([C])([C][C][C][C]=[C])[O];147.1161:[C]1[C]C(=[C])[C]([C])C([C])([C][C])[C]1;161.1347:[C]1[C]C(=[C])[C]([C])[C]([C])[C]1[C]([C])[C];165.0905:[C](=[C])C([C])([C][C][C][C]=[C])O[C]=O;175.1482:[C]1[C]C(=[C])[C]([C])C([C])([C])[C]1[C]([C])[C];201.1651:[C](=[C])[C]([C])[C][C][C]1C(=[C])[C][C][C]C1([C])[C];215.1791:[C](=[C])[C]([C])[C][C][C]1C(=[C])[C][C][C]C1([C])[C][C];259.1663:[C](=[C])C([C])([C][C][C]1C(=[C])[C][C][C]C1([C])[C][C])O[C]=O;261.1809:[C](=[C])C([C])([C][C][C]1C(=[C])[C][C][C]C1([C])[C])OC([C])=O;273.1824:[C](=[C])C([C])([C][C][C]1C(=[C])[C][C][C]([C]([C])[C])[C]1[C])O[C]=O;319.2409:[C]1[C]C(=[C])[C]([C][C][C]([C])OC([C])=O)C2([C])[C][C][C](C([C])([C])[C]12)[O];345.2038:[C](=[C])C([C])([C][C][C]1C(=[C])[C][C][C](C([C])([C])[C]O[C]=O)[C]1[C])OC([C])=O;356.2664:[C](=[C])C([C])([C][C][C]1C(=[C])[C][C][C]2C([C])([C])[C]([C][C]C12[C])O[C][C])O[C][C];357.2695:[C](=[C])C([C])([C][C][C]1C(=[C])[C][C][C]2C([C])([C])[C]([C][C]C12[C])O[C][C])O[C][C];373.2707:[C](=[C])C([C])([C][C][C]1C(=[C])[C][C][C]2C([C])([C])[C]([C][C]C12[C])O[C][C])OC([C])=O 390.277009696 CNP0389890 C24H38O4 67.0565:[C5H8-H]+;79.0534:[C6H9-2H]+;83.0501:[C5H8O-H]+;93.0702:[C7H11-2H]+;95.0848:[C7H11]+;105.0698:[C8H11-2H]+;107.0855:[C8H11]+;109.1019:[C8H13]+;119.0852:[C9H13-2H]+;122.105:[C9H13]+H+;133.1009:[C10H15-2H]+;135.1171:[C10H15]+;137.0969:[C9H13O]+;147.1161:[C11H17-2H]+;161.1347:[C12H19-2H]+;165.0905:[C10H13O2]+;175.1482:[C13H21-2H]+;201.1651:[C15H23-2H]+;215.1791:[C16H25-2H]+;259.1663:[C17H25O2-2H]+;261.1809:[C17H26O2-H]+;273.1824:[C18H27O2-2H]+;319.2409:[C20H32O3-H]+;345.2038:[C21H31O4-2H]+;356.2664:[C24H38O2-2H]+;357.2695:[C24H38O2-H]+;373.2707:[C24H38O3-H]+ UHFFFAOYSA ARSUJKMOPFZNDI 244.45853802536428 67.0565_36.3;79.0534_38.1;83.0501_45.4;93.0702_127.1;95.0848_89.9;105.0698_109.0;107.0855_127.1;109.1019_66.3;119.0852_163.5;122.105_42.7;133.1009_99.9;135.1171_44.5;137.0969_36.3;147.1161_76.3;161.1347_43.6;165.0905_40.9;175.1482_79.9;201.1651_67.2;215.1791_47.2;259.1663_49.0;261.1809_40.9;273.1824_69.9;319.2409_48.1;345.2038_47.2;356.2664_263.4;357.2695_38.1;373.2707_40.0 27 44 1076 1076_CNP0389890 0.7762106667659929 0.5178739347321698 InChI=1S/C24H38O4/c1-17(12-15-27-19(3)25)8-10-21-18(2)9-11-22-23(5,16-28-20(4)26)13-7-14-24(21,22)6/h12,21-22H,2,7-11,13-16H2,1,3-6H3 796.0;1244.0;808.0;1244.0;1044.0;1244.0;1044.0;1044.0;1244.0;1044.0;1244.0;1044.0;1056.0;1244.0;1244.0;1044.0;796.0;1244.0;1244.0;1244.0;796.0;1244.0;1056.0;1244.0;1686.0;1586.0;843.0 2 67.0565:[C][C]C([C])=[C];79.0534:[C][C]C(=[C])[C][C];83.0501:[C]([C]=C([C])[C])[O];93.0702:[C]([C])[C]C(=[C])[C][C];95.0848:[C]([C])[C]C(=[C])[C][C];105.0698:[C]([C]C([C])=[C])[C][C]=[C];107.0855:[C]([C]C([C])=[C])[C][C]=[C];109.1019:[C]1[C][C][C]([C])[C][C]1[C];119.0852:[C]1[C]C(=[C])[C]([C])[C]([C])[C]1;122.105:[C]1[C]C(=[C])[C]([C])[C]([C])[C]1;133.1009:[C]1[C]C(=[C])[C]([C])C([C])([C])[C]1;135.1171:[C]1[C]C(=[C])[C]([C])C([C])([C])[C]1;137.0969:[C]([C]C([C])=[C][C][O])[C][C]=[C];147.1161:[C]1[C]C(=[C])[C]([C])C([C])([C][C])[C]1;161.1347:[C]1[C]C(=[C])[C]([C])C([C])([C][C][C])[C]1;165.0905:[C]([C][C]=[C][C]OC([C])=O)[C][C]=[C];175.1482:[C]1[C]C(=[C])[C]C2([C])[C][C][C][C]([C])[C]12;201.1651:[C]([C]C([C])=[C])[C]1C(=[C])[C][C][C]C1([C])[C][C];215.1791:[C]([C]C([C])=[C])[C]1C(=[C])[C][C][C]C1([C])[C][C][C];259.1663:[C]([C][C]=[C][C]OC([C])=O)[C]1C(=[C])[C][C][C]C1([C])[C][C];261.1809:[C]([C]C([C])=[C][C]OC([C])=O)[C]1C(=[C])[C][C][C]C1([C])[C];273.1824:[C]([C]C([C])=[C])[C]1C(=[C])[C][C][C]([C]([C])[C]OC([C])=O)[C]1[C];319.2409:[C]([C]C([C])=[C][C][O])[C]1C(=[C])[C][C][C](C([C])([C])[C]OC([C])=O)[C]1[C];345.2038:[C]([C][C]=[C][C]OC([C])=O)[C]([C]=[C])C1([C])[C][C][C]C([C])([C]OC([C])=O)[C]1;356.2664:[C]([C]C([C])=[C][C]O[C][C])[C]1C(=[C])[C][C][C]2C([C])([C][C][C]C12[C])[C]O[C][C];357.2695:[C]([C]C([C])=[C][C]O[C][C])[C]1C(=[C])[C][C][C]2C([C])([C][C][C]C12[C])[C]O[C][C];373.2707:[C]([C]C([C])=[C][C]O[C][C])[C]1C(=[C])[C][C][C]2C([C])([C][C][C]C12[C])[C]OC([C])=O 390.277009696 CNP0178936 C24H38O4 67.0565:[C5H8-H]+;79.0534:[C6H9-2H]+;83.0501:[C5H8O-H]+;93.0702:[C7H11-2H]+;95.0848:[C7H11]+;105.0698:[C8H11-2H]+;107.0855:[C8H11]+;109.1019:[C8H13]+;119.0852:[C9H13-2H]+;122.105:[C9H13]+H+;133.1009:[C10H15-2H]+;135.1171:[C10H15]+;137.0969:[C9H13O]+;147.1161:[C11H17-2H]+;161.1347:[C12H19-2H]+;165.0905:[C10H13O2]+;175.1482:[C13H20-H]+;201.1651:[C15H23-2H]+;215.1791:[C16H25-2H]+;259.1663:[C17H25O2-2H]+;261.1809:[C17H26O2-H]+;273.1824:[C18H27O2-2H]+;319.2409:[C20H31O3]+;345.2038:[C21H31O4-2H]+;356.2664:[C24H38O2-2H]+;357.2695:[C24H38O2-H]+;373.2707:[C24H38O3-H]+ UHFFFAOYSA LBHXIQMBWNFUCB 243.87280031894912 67.0565_36.3;79.0534_38.1;83.0501_45.4;93.0702_127.1;95.0848_89.9;105.0698_109.0;107.0855_127.1;109.1019_66.3;119.0852_163.5;122.105_42.7;133.1009_99.9;135.1171_44.5;137.0969_36.3;147.1161_76.3;161.1347_43.6;165.0905_40.9;175.1482_79.9;201.1651_67.2;215.1791_47.2;259.1663_49.0;261.1809_40.9;273.1824_69.9;319.2409_48.1;345.2038_47.2;356.2664_263.4;357.2695_38.1;373.2707_40.0 27 44 1076 1076_CNP0178936 0.7661595661733807 0.5178739347321698 InChI=1S/C24H38O4/c1-17(12-15-27-19(3)25)8-10-21-18(2)9-11-22-23(5,16-28-20(4)26)13-7-14-24(21,22)6/h12,22H,7-11,13-16H2,1-6H3 796.0;1244.0;808.0;1244.0;1044.0;1244.0;1044.0;1044.0;1244.0;1044.0;1244.0;1044.0;1056.0;1244.0;1244.0;1044.0;796.0;1244.0;1244.0;1244.0;796.0;1244.0;1056.0;1244.0;1686.0;1586.0;843.0 2 67.0565:[C][C]C([C])=[C];79.0534:[C][C]C([C])=[C][C];83.0501:[C]([C]=C([C])[C])[O];93.0702:[C]([C])[C]=C([C])[C][C];95.0848:[C]([C])[C]=C([C])[C][C];105.0698:[C]([C]C([C])=[C])[C]=[C][C];107.0855:[C]([C]C([C])=[C])[C]=[C][C];109.1019:[C]1[C][C][C]([C])[C][C]1[C];119.0852:[C]1[C]C([C])=C([C])[C]([C])[C]1;122.105:[C]1[C]C([C])=C([C])[C]([C])[C]1;133.1009:[C]1[C]C([C])=C([C])C([C])([C])[C]1;135.1171:[C]1[C]C([C])=C([C])C([C])([C])[C]1;137.0969:[C]([C]C([C])=[C][C][O])[C]=[C][C];147.1161:[C]1[C]C([C])=C([C])C([C])([C][C])[C]1;161.1347:[C]1[C]C([C])=C([C])C([C])([C][C][C])[C]1;165.0905:[C]([C][C]=[C][C]OC([C])=O)[C]=[C][C];175.1482:[C]1[C]C([C])=[C]C2([C])[C][C][C][C]([C])[C]12;201.1651:[C]([C]C([C])=[C])C1=C([C])[C][C][C]C1([C])[C][C];215.1791:[C]([C]C([C])=[C])C1=C([C])[C][C][C]C1([C])[C][C][C];259.1663:[C]([C][C]=[C][C]OC([C])=O)C1=C([C])[C][C][C]C1([C])[C][C];261.1809:[C]([C]C([C])=[C][C]OC([C])=O)C1=C([C])[C][C][C]C1([C])[C];273.1824:[C]([C]C([C])=[C])C1=C([C])[C][C][C]([C]([C])[C]OC([C])=O)[C]1[C];319.2409:[C]([C]C([C])=[C][C][O])C1=C([C])[C][C][C](C([C])([C])[C]OC([C])=O)[C]1[C];345.2038:[C]([C][C]=[C][C]OC([C])=O)C(=[C][C])C1([C])[C][C][C]C([C])([C]OC([C])=O)[C]1;356.2664:[C]([C]C([C])=[C][C]O[C][C])C1=C([C])[C][C][C]2C([C])([C][C][C]C12[C])[C]O[C][C];357.2695:[C]([C]C([C])=[C][C]O[C][C])C1=C([C])[C][C][C]2C([C])([C][C][C]C12[C])[C]O[C][C];373.2707:[C]([C]C([C])=[C][C]O[C][C])C1=C([C])[C][C][C]2C([C])([C][C][C]C12[C])[C]OC([C])=O 390.277009696 CNP0183679 C24H38O4 67.0565:[C5H8-H]+;79.0534:[C6H9-2H]+;83.0501:[C5H8O-H]+;93.0702:[C7H11-2H]+;95.0848:[C7H11]+;105.0698:[C8H11-2H]+;107.0855:[C8H11]+;109.1019:[C8H13]+;119.0852:[C9H13-2H]+;122.105:[C9H13]+H+;133.1009:[C10H15-2H]+;135.1171:[C10H15]+;137.0969:[C9H13O]+;147.1161:[C11H17-2H]+;161.1347:[C12H19-2H]+;165.0905:[C10H13O2]+;175.1482:[C13H20-H]+;201.1651:[C15H23-2H]+;215.1791:[C16H25-2H]+;259.1663:[C17H25O2-2H]+;261.1809:[C17H26O2-H]+;273.1824:[C18H27O2-2H]+;319.2409:[C20H31O3]+;345.2038:[C21H31O4-2H]+;356.2664:[C24H38O2-2H]+;357.2695:[C24H38O2-H]+;373.2707:[C24H38O3-H]+ UHFFFAOYSA YLWNIFZOWQCFOI 243.87280031894912 67.0565_36.3;79.0534_38.1;83.0501_45.4;93.0702_127.1;95.0848_89.9;105.0698_109.0;107.0855_127.1;109.1019_66.3;119.0852_163.5;122.105_42.7;133.1009_99.9;135.1171_44.5;137.0969_36.3;147.1161_76.3;161.1347_43.6;165.0905_40.9;175.1482_79.9;201.1651_67.2;215.1791_47.2;259.1663_49.0;261.1809_40.9;273.1824_69.9;319.2409_48.1;345.2038_47.2;356.2664_263.4;357.2695_38.1;373.2707_40.0 27 44 1076 1076_CNP0183679 0.7648879961482811 0.517328819113181 InChI=1S/C24H38O4/c1-17(12-15-28-22(26)16-21(25)27-6)10-13-23(4)19(3)11-14-24(5)18(2)8-7-9-20(23)24/h8,12,19-20H,7,9-11,13-16H2,1-6H3 796.0;1492.0;808.0;1244.0;1044.0;1044.0;1244.0;796.0;696.0;1244.0;696.0;1244.0;796.0;1244.0;1244.0;1244.0;796.0;1244.0;1244.0;1244.0;1044.0;1244.0;1056.0;1244.0;1686.0;1586.0;843.0 2 67.0565:[C]([C][C])=[C][C];79.0534:C([C])(=[C])[C]([C])[C];83.0501:[C]([C]=C([C])[C])[O];91.0542:[C]=1[C][C][C][C]([C])[C]1;93.0702:[C]=1[C][C][C][C]([C])[C]1;95.0848:[C]([C]C([C])=[C])[C][C];105.0698:[C]=1[C][C][C]C([C])([C])[C]1;107.0855:[C]=1[C][C][C][C]([C])C1[C];109.1019:[C]=1[C][C][C][C]([C])C1[C];119.0852:[C]=1[C][C][C]C([C])([C][C])[C]1;122.105:[C]=1[C][C][C]C([C])([C])C1[C];133.1009:[C]=1[C][C][C]([C][C])[C]([C])C1[C];135.1171:[C]=1[C][C][C]C([C])([C][C])C1[C];147.1161:[C]=1[C][C][C]([C]([C])[C])[C]([C])C1[C];161.1347:[C]=1[C][C][C]([C]([C])[C])C([C])([C])C1[C];165.0905:[C]([C]C([C])=[C][C]OC([C])=O)[C][C];175.1482:[C]=1[C][C][C]2[C]([C])[C]([C])[C][C]C2([C])[C]1;201.1651:[C]=1[C][C][C]([C]([C])[C][C]C([C])=[C])[C]([C])C1[C];215.1791:[C]=1[C][C][C]([C]([C])[C][C]C([C])=[C])C([C])([C])C1[C];259.1663:[C]=1[C][C][C]([C]([C])[C][C]C([C])=[C][C]O[C]=O)[C]([C])C1[C];261.1809:[C]=1[C][C][C]([C]([C])[C][C]C([C])=[C][C]O[C]=O)[C]([C])C1[C];273.1824:[C]=1[C][C][C]([C]([C])[C][C]C([C])=[C][C]OC([C])=O)[C]([C])C1[C];319.2409:[C]([C])[C]1C([C])([C][C]C([C])=[C][C]OC([C][C]=O)=O)[C]([C])[C][C][C]1[C];345.2038:[C]=1[C][C][C]([C]([C])[C][C][C]=[C][C]OC([C]C(=O)O[C])=O)C([C])([C][C])C1[C];356.2664:[C]=1[C][C][C]2C([C])([C][C]C([C])=[C][C]O[C][C][C]O[C])[C]([C])[C][C]C2([C])C1[C];357.2695:[C]=1[C][C][C]2C([C])([C][C]C([C])=[C][C]O[C][C][C]O[C])[C]([C])[C][C]C2([C])C1[C];373.2707:[C]=1[C][C][C]2C([C])([C][C]C([C])=[C][C]OC([C][C]O[C])=O)[C]([C])[C][C]C2([C])C1[C] 390.277009696 CNP0333762 C24H38O4 67.0565:[C5H8-H]+;79.0534:[C6H8-H]+;83.0501:[C5H8O-H]+;91.0542:[C7H9-2H]+;93.0702:[C7H9]+;95.0848:[C7H11]+;105.0698:[C8H11-2H]+;107.0855:[C8H12-H]+;109.1019:[C8H12]+H+;119.0852:[C9H13-2H]+;122.105:[C9H14]+;133.1009:[C10H15-2H]+;135.1171:[C10H16-H]+;147.1161:[C11H17-2H]+;161.1347:[C12H19-2H]+;165.0905:[C10H15O2-2H]+;175.1482:[C13H20-H]+;201.1651:[C15H23-2H]+;215.1791:[C16H25-2H]+;259.1663:[C17H25O2-2H]+;261.1809:[C17H25O2]+;273.1824:[C18H27O2-2H]+;319.2409:[C20H30O3]+H+;345.2038:[C21H31O4-2H]+;356.2664:[C24H38O2-2H]+;357.2695:[C24H38O2-H]+;373.2707:[C24H38O3-H]+ UHFFFAOYSA UJDMNQIHHMWROA 243.61609909576603 67.0565_36.3;79.0534_38.1;83.0501_45.4;91.0542_90.8;93.0702_127.1;95.0848_89.9;105.0698_109.0;107.0855_127.1;109.1019_66.3;119.0852_163.5;122.105_42.7;133.1009_99.9;135.1171_44.5;147.1161_76.3;161.1347_43.6;165.0905_40.9;175.1482_79.9;201.1651_67.2;215.1791_47.2;259.1663_49.0;261.1809_40.9;273.1824_69.9;319.2409_48.1;345.2038_47.2;356.2664_263.4;357.2695_38.1;373.2707_40.0 27 44 1076 1076_CNP0333762 0.7514184345323355 0.5168874941009819 InChI=1S/C24H38O4/c1-16-10-12-22-23(5,6)13-8-14-24(22,7)20(16)11-9-17(2)21(28-19(4)26)15-27-18(3)25/h10,20-22H,2,8-9,11-15H2,1,3-7H3 1044.0;1244.0;1244.0;1044.0;1244.0;1044.0;1044.0;1244.0;1044.0;1244.0;1044.0;1244.0;1244.0;1044.0;1408.0;796.0;1244.0;1244.0;1244.0;1044.0;1244.0;1056.0;1244.0;1686.0;1586.0;843.0 2 67.0565:C([C])(=[C])[C][C];79.0534:[C][C]=C([C])[C][C];93.0702:[C]([C])[C]C([C])=[C][C];95.0848:[C]([C])[C]C([C])=[C][C];105.0698:[C]1[C]=C([C])[C][C]([C])[C]1;107.0855:[C]1[C]=C([C])[C][C]([C])[C]1;109.1019:[C]([C]=[C][C])[C][C]([C])[C];119.0852:[C]1[C]=C([C])[C]([C])[C]([C])[C]1;122.105:[C]1[C]=C([C])[C]([C])[C]([C])[C]1;133.1009:[C]1[C]=C([C])[C]([C])C([C])([C])[C]1;135.1171:[C]1[C]=C([C])[C]([C])C([C])([C])[C]1;147.1161:[C]1[C]=C([C])[C]([C])C([C])([C][C])[C]1;159.1162:[C]([C][C]=[C])[C]1C([C])=[C][C][C][C]1[C];161.1347:[C]([C][C]=[C])[C]1C([C])=[C][C][C][C]1[C];165.0905:[C]([C]C(=[C])[C]OC([C])=O)[C][C][C];175.1482:[C]1[C]=[C][C]C2([C])[C][C][C]C([C])([C])[C]12;201.1651:[C]([C][C]=[C])[C]1C([C])=[C][C][C]C1([C])[C][C][C];215.1791:[C]([C][C]=[C])[C]1C([C])=[C][C][C](C([C])([C])[C])[C]1[C];259.1663:[C]([C]C(=[C])[C]OC([C])=O)[C]1C([C])=[C][C][C]C1([C])[C][C];261.1809:[C]([C]C(=[C])[C]OC([C])=O)[C]1C([C])=[C][C][C]C1([C])[C][C];273.1824:[C]([C]C(=[C])[C]OC([C])=O)[C]1C([C])=[C][C][C]C1([C])[C][C][C];319.2409:[C]([C]C(=[C])[C]([C][O])OC([C])=O)[C]1C([C])=[C][C][C](C([C])([C])[C])[C]1[C];345.2038:[C]([C]C(=[C])[C]([C]OC([C])=O)OC([C])=O)[C]1[C]=[C][C][C](C([C])([C])[C])[C]1[C];356.2664:[C]([C]C(=[C])[C]([C]O[C][C])O[C][C])[C]1C([C])=[C][C][C]2C([C])([C])[C][C][C]C12[C];357.2695:[C]([C]C(=[C])[C]([C]O[C][C])O[C][C])[C]1C([C])=[C][C][C]2C([C])([C])[C][C][C]C12[C];373.2707:[C]([C]C(=[C])[C]([C]O[C][C])OC([C])=O)[C]1C([C])=[C][C][C]2C([C])([C])[C][C][C]C12[C] 390.277009696 CNP0289003 C24H38O4 67.0565:[C5H7]+;79.0534:[C6H9-2H]+;93.0702:[C7H11-2H]+;95.0848:[C7H11]+;105.0698:[C8H11-2H]+;107.0855:[C8H11]+;109.1019:[C8H13]+;119.0852:[C9H13-2H]+;122.105:[C9H13]+H+;133.1009:[C10H15-2H]+;135.1171:[C10H15]+;147.1161:[C11H17-2H]+;159.1162:[C12H17-2H]+;161.1347:[C12H17]+;165.0905:[C10H14O2-H]+;175.1482:[C13H20-H]+;201.1651:[C15H23-2H]+;215.1791:[C16H25-2H]+;259.1663:[C17H25O2-2H]+;261.1809:[C17H25O2]+;273.1824:[C18H27O2-2H]+;319.2409:[C20H31O3]+;345.2038:[C21H31O4-2H]+;356.2664:[C24H38O2-2H]+;357.2695:[C24H38O2-H]+;373.2707:[C24H38O3-H]+ UHFFFAOYSA FNZVJSUYFIJHQQ 243.4082740646965 67.0565_36.3;79.0534_38.1;93.0702_127.1;95.0848_89.9;105.0698_109.0;107.0855_127.1;109.1019_66.3;119.0852_163.5;122.105_42.7;133.1009_99.9;135.1171_44.5;147.1161_76.3;159.1162_81.7;161.1347_43.6;165.0905_40.9;175.1482_79.9;201.1651_67.2;215.1791_47.2;259.1663_49.0;261.1809_40.9;273.1824_69.9;319.2409_48.1;345.2038_47.2;356.2664_263.4;357.2695_38.1;373.2707_40.0 26 44 1076 1076_CNP0289003 0.7612778606190465 0.5153958247223772 InChI=1S/C24H38O4/c1-16(25)27-15-21(28-17(2)26)23(5)13-10-19-18(14-23)8-9-20-22(3,4)11-7-12-24(19,20)6/h8,19-21H,7,9-15H2,1-6H3 1244.0;1492.0;1392.0;1308.0;1244.0;1044.0;1044.0;1244.0;1044.0;1492.0;1392.0;1492.0;1244.0;1044.0;1408.0;796.0;1244.0;1244.0;1244.0;1044.0;1244.0;1056.0;1244.0;1686.0;1586.0;843.0 2 67.0565:[C]([C][C])[C][C];91.0542:[C]1[C]=[C][C][C]([C])[C]1;93.0702:[C]1[C]=[C][C][C]([C])[C]1;95.0848:[C]1[C][C][C][C][C]1[C];105.0698:[C]1[C][C]C(=[C])[C][C]1[C];107.0855:[C]1[C][C]C(=[C])[C][C]1[C];109.1019:[C]1[C][C][C]([C])[C][C]1[C];119.0852:[C][C]=C1[C][C]([C])[C][C][C]1;122.105:[C][C]=C1[C][C]([C])[C][C][C]1;133.1009:[C]1[C]=[C][C]C([C])([C][C][C])[C]1;135.1171:[C]1[C]=[C][C]C([C])([C][C][C])[C]1;147.1161:[C]1[C]=C([C])[C]([C][C])C([C])([C])[C]1;159.1162:[C]1[C]=[C][C]C2([C])[C][C][C][C]([C])[C]12;161.1347:[C]1[C]=[C][C]C2([C])[C][C][C][C]([C])[C]12;165.0905:[C]1[C][C][C][C]C1([C])[C]OC([C])=O;175.1482:[C]1[C]=[C][C]C2([C])[C][C][C]C([C])([C])[C]12;201.1651:[C]1[C]=C([C])[C]([C][C])C2([C])[C][C][C][C]([C])[C]12;215.1791:[C]1[C]=C2[C][C]([C])[C][C][C]2[C]([C])[C]1C([C])([C])[C];259.1663:[C]1[C]=C2[C]C([C])([C][C][C]2C([C])([C][C])[C]1)[C]OC([C])=O;261.1809:[C]1[C]=C2[C]C([C])([C][C][C]2C([C])([C][C])[C]1)[C]OC([C])=O;273.1824:[C]1[C]=C2[C]C([C])([C][C][C]2C([C])([C][C][C])[C]1)[C]OC([C])=O;319.2409:[C]1[C]=C2[C]C([C])([C][C][C]2[C]([C])[C]1C([C])([C])[C])[C]([C][O])OC([C])=O;345.2038:[C]1[C]=C([C][C]([C])[C]([C]O[C]=O)OC([C])=O)[C]C2([C])[C][C][C]C([C])([C])[C]12;356.2664:[C]1[C]=C2[C]C([C])([C][C][C]2C3([C])[C][C][C]C([C])([C])[C]13)[C]([C]O[C][C])O[C][C];357.2695:[C]1[C]=C2[C]C([C])([C][C][C]2C3([C])[C][C][C]C([C])([C])[C]13)[C]([C]O[C][C])O[C][C];373.2707:[C]1[C]=C2[C]C([C])([C][C][C]2C3([C])[C][C][C]C([C])([C])[C]13)[C]([C]O[C][C])OC([C])=O 390.277009696 CNP0332139 C24H38O4 67.0565:[C5H9-2H]+;91.0542:[C7H8-H]+;93.0702:[C7H8]+H+;95.0848:[C7H10]+H+;105.0698:[C8H11-2H]+;107.0855:[C8H11]+;109.1019:[C8H13]+;119.0852:[C9H13-2H]+;122.105:[C9H13]+H+;133.1009:[C10H14-H]+;135.1171:[C10H14]+H+;147.1161:[C11H16-H]+;159.1162:[C12H17-2H]+;161.1347:[C12H17]+;165.0905:[C10H14O2-H]+;175.1482:[C13H20-H]+;201.1651:[C15H23-2H]+;215.1791:[C16H25-2H]+;259.1663:[C17H25O2-2H]+;261.1809:[C17H25O2]+;273.1824:[C18H27O2-2H]+;319.2409:[C20H31O3]+;345.2038:[C21H31O4-2H]+;356.2664:[C24H38O2-2H]+;357.2695:[C24H38O2-H]+;373.2707:[C24H38O3-H]+ UHFFFAOYSA RKJOYDSAYKPNTK 242.70582977446887 67.0565_36.3;91.0542_90.8;93.0702_127.1;95.0848_89.9;105.0698_109.0;107.0855_127.1;109.1019_66.3;119.0852_163.5;122.105_42.7;133.1009_99.9;135.1171_44.5;147.1161_76.3;159.1162_81.7;161.1347_43.6;165.0905_40.9;175.1482_79.9;201.1651_67.2;215.1791_47.2;259.1663_49.0;261.1809_40.9;273.1824_69.9;319.2409_48.1;345.2038_47.2;356.2664_263.4;357.2695_38.1;373.2707_40.0 26 44 1076 1076_CNP0332139 0.7601661831877056 0.5147923858327041 InChI=1S/C24H38O4/c1-16-19(11-14-27-17(2)25)7-9-21-20(16)8-10-22-23(4,15-28-18(3)26)12-6-13-24(21,22)5/h11,16,20-22H,6-10,12-15H2,1-5H3 1044.0;1244.0;1056.0;1256.0;1056.0;1244.0;1044.0;1044.0;1244.0;1044.0;1244.0;1044.0;1056.0;1256.0;1244.0;1044.0;1044.0;1244.0;1244.0;1244.0;796.0;1244.0;1056.0;1244.0;1686.0;1586.0;843.0 2 67.0565:[C]([C])C([C])=[C];79.0534:[C][C]C(=[C])[C][C];83.0501:[C]([C]=[C][C][C])[O];93.0702:[C][C]C(=[C][C])[C][C];95.0848:[C][C]C(=[C][C])[C][C];105.0698:[C]1[C]C(=[C])[C]([C])[C][C]1;107.0855:[C]1[C]C(=[C])[C]([C])[C][C]1;109.1019:[C]1[C][C][C]([C])[C][C]1[C];119.0852:[C]1[C]C(=[C])[C]([C])[C]([C])[C]1;122.105:[C]1[C]C(=[C])[C]([C])[C]([C])[C]1;133.1009:[C]1[C]C(=[C])[C]([C])[C]([C][C])[C]1;135.1171:[C]1[C]C(=[C])[C]([C])[C]([C][C])[C]1;137.0969:[C]1[C]C(=[C][C][O])[C]([C])[C][C]1;147.1161:[C]1[C]C(=[C][C])[C]([C])[C]([C][C])[C]1;161.1347:[C]1[C][C][C]C2([C])[C][C][C][C]([C])[C]12;165.0905:[C]1[C]C(=[C][C]OC([C])=O)[C][C][C]1;175.1482:[C]1[C]C(=[C])[C]([C])[C]2[C][C][C][C]([C])[C]12;201.1651:[C]1[C]C(=[C])[C]([C])[C]2[C][C][C]C([C])([C][C])[C]12;215.1791:[C]1[C]C(=[C])[C]([C])[C]2[C][C][C]C([C])([C][C][C])[C]12;259.1663:[C]1[C]C(=[C][C]OC([C])=O)[C][C]2[C][C][C]C([C])([C][C])[C]12;261.1809:[C]1[C]C(=[C][C]OC([C])=O)[C]([C])[C]2[C][C][C]C([C])([C])[C]12;273.1824:[C]1[C]C(=[C])[C]([C])[C]2[C][C][C]([C]([C])[C]OC([C])=O)[C]([C])[C]12;319.2409:[C]1[C]C(=[C][C][O])[C]([C])[C]2[C][C][C](C([C])([C])[C]OC([C])=O)[C]([C])[C]12;345.2038:[C]1[C][C]([C][C]=[C][C]OC([C])=O)[C]C2([C])[C][C][C]C([C])([C]OC([C])=O)[C]12;356.2664:[C]1[C]C(=[C][C]O[C][C])[C]([C])[C]2[C][C][C]3C([C])([C][C][C]C3([C])[C]12)[C]O[C][C];357.2695:[C]1[C]C(=[C][C]O[C][C])[C]([C])[C]2[C][C][C]3C([C])([C][C][C]C3([C])[C]12)[C]O[C][C];373.2707:[C]1[C]C(=[C][C]O[C][C])[C]([C])[C]2[C][C][C]3C([C])([C][C][C]C3([C])[C]12)[C]OC([C])=O 390.277009696 CNP0075635 C24H38O4 67.0565:[C5H7]+;79.0534:[C6H9-2H]+;83.0501:[C5H7O]+;93.0702:[C7H11-2H]+;95.0848:[C7H11]+;105.0698:[C8H11-2H]+;107.0855:[C8H11]+;109.1019:[C8H13]+;119.0852:[C9H13-2H]+;122.105:[C9H13]+H+;133.1009:[C10H15-2H]+;135.1171:[C10H15]+;137.0969:[C9H13O]+;147.1161:[C11H17-2H]+;161.1347:[C12H19-2H]+;165.0905:[C10H13O2]+;175.1482:[C13H19]+;201.1651:[C15H23-2H]+;215.1791:[C16H25-2H]+;259.1663:[C17H25O2-2H]+;261.1809:[C17H26O2-H]+;273.1824:[C18H27O2-2H]+;319.2409:[C20H31O3]+;345.2038:[C21H31O4-2H]+;356.2664:[C24H38O2-2H]+;357.2695:[C24H38O2-H]+;373.2707:[C24H38O3-H]+ UHFFFAOYSA XUDQYHQDISMJIG 242.42166345140024 67.0565_36.3;79.0534_38.1;83.0501_45.4;93.0702_127.1;95.0848_89.9;105.0698_109.0;107.0855_127.1;109.1019_66.3;119.0852_163.5;122.105_42.7;133.1009_99.9;135.1171_44.5;137.0969_36.3;147.1161_76.3;161.1347_43.6;165.0905_40.9;175.1482_79.9;201.1651_67.2;215.1791_47.2;259.1663_49.0;261.1809_40.9;273.1824_69.9;319.2409_48.1;345.2038_47.2;356.2664_263.4;357.2695_38.1;373.2707_40.0 27 44 1076 1076_CNP0075635 0.7656769348492912 0.5142204853681239 InChI=1S/C24H38O4/c1-16(13-15-27-18(3)25)8-10-20-17(2)9-11-21-23(5,6)22(28-19(4)26)12-14-24(20,21)7/h9,13,20-22H,8,10-12,14-15H2,1-7H3 796.0;1244.0;808.0;1244.0;1044.0;1244.0;1044.0;1044.0;1244.0;1044.0;1244.0;1044.0;1256.0;1244.0;1244.0;1244.0;1044.0;1244.0;1244.0;1244.0;796.0;1244.0;1056.0;1244.0;1686.0;1586.0;843.0 2 67.0565:[C][C]C([C])=[C];79.0534:[C][C]=C([C])[C][C];83.0501:[C]([C]=C([C])[C])[O];93.0702:[C]([C])[C]C([C])=[C][C];95.0848:[C]([C])[C]C([C])=[C][C];105.0698:[C]1[C]=C([C])[C][C]([C])[C]1;107.0855:[C]1[C]=C([C])[C][C]([C])[C]1;109.1019:[C]([C]=[C][C])[C][C]([C])[C];119.0852:[C]1[C]=C([C])[C]([C])[C]([C])[C]1;122.105:[C]1[C]=C([C])[C]([C])[C]([C])[C]1;133.1009:[C]1[C]=C([C])[C]([C])C([C])([C])[C]1;135.1171:[C]1[C]=C([C])[C]([C])C([C])([C])[C]1;137.0969:[C]1[C][C](C([C])([C])[C][C]1[C])[O];147.1161:[C]1[C]=C([C])[C]([C])C([C])([C][C])[C]1;161.1347:[C]1[C]=C([C])[C]([C])[C]([C])[C]1[C]([C])[C];165.0905:[C]1[C][C](C([C])([C])[C][C]1[C])O[C]=O;175.1482:[C]([C]C([C])=[C])[C]1C([C])=[C][C][C][C]1[C];201.1651:[C]([C]C([C])=[C])[C]1C([C])=[C][C][C]C1([C])[C][C];215.1791:[C]([C]C([C])=[C])[C]1C([C])=[C][C][C]([C]([C])[C])[C]1[C];259.1663:[C]([C][C]=[C][C]OC([C])=O)[C]1C([C])=[C][C][C]C1([C])[C][C];261.1809:[C]([C]C([C])=[C][C]OC([C])=O)[C]1C([C])=[C][C][C]C1([C])[C];273.1824:[C]([C]C([C])=[C])[C]1C([C])=[C][C][C]C1([C])[C][C][C]OC([C])=O;319.2409:[C]([C]C([C])=[C][C][O])[C]1C([C])=[C][C][C](C([C])([C])[C]OC([C])=O)[C]1[C];345.2038:[C]([C][C]=[C][C]OC([C])=O)[C]1C([C])=[C][C][C](C([C])([C])[C]OC([C])=O)[C]1[C];356.2664:[C]([C]C([C])=[C][C]O[C][C])[C]1C([C])=[C][C][C]2C([C])([C])[C]([C][C]C12[C])O[C][C];357.2695:[C]([C]C([C])=[C][C]O[C][C])[C]1C([C])=[C][C][C]2C([C])([C])[C]([C][C]C12[C])O[C][C];373.2707:[C]([C]C([C])=[C][C]O[C][C])[C]1C([C])=[C][C][C]2C([C])([C])[C]([C][C]C12[C])OC([C])=O 390.277009696 CNP0181692 C24H38O4 67.0565:[C5H8-H]+;79.0534:[C6H9-2H]+;83.0501:[C5H8O-H]+;93.0702:[C7H11-2H]+;95.0848:[C7H11]+;105.0698:[C8H11-2H]+;107.0855:[C8H11]+;109.1019:[C8H13]+;119.0852:[C9H13-2H]+;122.105:[C9H13]+H+;133.1009:[C10H15-2H]+;135.1171:[C10H15]+;137.0969:[C9H15O-2H]+;147.1161:[C11H17-2H]+;161.1347:[C12H19-2H]+;165.0905:[C10H15O2-2H]+;175.1482:[C13H19]+;201.1651:[C15H23-2H]+;215.1791:[C16H25-2H]+;259.1663:[C17H25O2-2H]+;261.1809:[C17H26O2-H]+;273.1824:[C18H27O2-2H]+;319.2409:[C20H31O3]+;345.2038:[C21H31O4-2H]+;356.2664:[C24H38O2-2H]+;357.2695:[C24H38O2-H]+;373.2707:[C24H38O3-H]+ UHFFFAOYSA QFTHMSSHFXQLND 242.15234893594197 67.0565_36.3;79.0534_38.1;83.0501_45.4;93.0702_127.1;95.0848_89.9;105.0698_109.0;107.0855_127.1;109.1019_66.3;119.0852_163.5;122.105_42.7;133.1009_99.9;135.1171_44.5;137.0969_36.3;147.1161_76.3;161.1347_43.6;165.0905_40.9;175.1482_79.9;201.1651_67.2;215.1791_47.2;259.1663_49.0;261.1809_40.9;273.1824_69.9;319.2409_48.1;345.2038_47.2;356.2664_263.4;357.2695_38.1;373.2707_40.0 27 44 1076 1076_CNP0181692 0.7659320407617985 0.5125150567903652 InChI=1S/C24H38O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(2)20-24(3)21(27-28-23)19-22(25)26-24/h5-10,21H,4,11-20H2,1-3H3 696.0;696.0;1256.0;1042.0;796.0;696.0;612.0;854.0;796.0;796.0;348.0;448.0;1426.0;820.0;606.0;796.0;348.0;796.0;348.0;796.0;796.0;1268.0;796.0;1256.0 2 67.0565:[C]([C])=[C][C]=[C];79.0534:[C](=[C])[C]=[C][C]=[C];83.0501:[C]([C])[C][C]([C])[O];91.0542:[C]([C])=[C][C]=[C][C]=[C];93.0702:[C]([C])=[C][C]=[C][C]=[C];95.0848:[C]([C])[C]=[C][C]=[C][C];105.0698:[C]([C])=[C][C]=[C][C]=[C][C];107.0855:[C]([C])[C]=[C][C]=[C][C]=[C];109.1019:[C]([C])[C]=[C][C]=[C][C]=[C];119.0852:[C]([C])=[C][C]=[C][C]=[C][C][C];122.105:[C]([C])[C]=[C][C]=[C][C]=[C][C];133.1009:[C]([C])=[C][C]=[C][C]=[C][C][C][C];135.1171:[C]([C])[C]=[C][C]=[C][C]=[C][C][C];147.1161:[C]([C])=[C][C]=[C][C]=[C][C][C][C][C];161.1347:[C]([C])=[C][C]=[C][C]=[C][C][C][C][C][C];165.0905:[C]([C])[C]([C])[C]C1([C])[C][C]C(=O)O1;175.1482:[C]([C])=[C][C]=[C][C]=[C][C][C][C][C][C][C];215.1791:[C](=[C])[C]=[C][C]=[C][C][C][C][C][C][C][C][C][C][C];261.1809:[C]([C])=[C][C]=[C][C]=[C][C][C][C][C][C][C][C][C][C]([C])O[O];319.2409:[C](=[C])[C]=[C][C][C][C][C][C][C][C][C]C([C])([C]C1([C])[C][C]C(=O)O1)[O];345.2038:[C](=[C])[C]=[C][C]=[C][C][C][C][C][C][C][C][C][C]1[C]C2([C])[C]([C]C(=O)O2)OO1;356.2664:[C]([C])[C]=[C][C]=[C][C]=[C][C][C][C][C][C][C][C][C]C([C])([C][C]([C])[C][C][C]=O)[O];357.2695:[C]([C])[C]=[C][C]=[C][C]=[C][C][C][C][C][C][C][C][C][C]([C])[C]C1([C])[C][C]C(=O)O1;373.2707:[C]([C])[C]=[C][C]=[C][C]=[C][C][C][C][C][C][C][C][C]C([C])([C]C1([C])[C][C]C(=O)O1)[O] 390.277009696 CNP0229098 C24H38O4 67.0565:[C5H6]+H+;79.0534:[C6H6]+H+;83.0501:[C5H9O-2H]+;91.0542:[C7H8-H]+;93.0702:[C7H8]+H+;95.0848:[C7H10]+H+;105.0698:[C8H10-H]+;107.0855:[C8H11]+;109.1019:[C8H11+H]+H+;119.0852:[C9H12-H]+;122.105:[C9H13]+H+;133.1009:[C10H14-H]+;135.1171:[C10H15]+;147.1161:[C11H16-H]+;161.1347:[C12H18-H]+;165.0905:[C10H15O2-2H]+;175.1482:[C13H20-H]+;215.1791:[C16H25-2H]+;261.1809:[C17H27O2-2H]+;319.2409:[C20H31O3]+;345.2038:[C21H30O4-H]+;356.2664:[C24H38O2-2H]+;357.2695:[C24H38O2-H]+;373.2707:[C24H38O3-H]+ UHFFFAOYSA AXDQPRBNYTZNDV 241.3492429769269 67.0565_36.3;79.0534_38.1;83.0501_45.4;91.0542_90.8;93.0702_127.1;95.0848_89.9;105.0698_109.0;107.0855_127.1;109.1019_66.3;119.0852_163.5;122.105_42.7;133.1009_99.9;135.1171_44.5;147.1161_76.3;161.1347_43.6;165.0905_40.9;175.1482_79.9;215.1791_47.2;261.1809_40.9;319.2409_48.1;345.2038_47.2;356.2664_263.4;357.2695_38.1;373.2707_40.0 24 44 1076 1076_CNP0229098 0.7442835445740116 0.5123995921234774 InChI=1S/C24H38O4/c1-17(12-15-28-22(26)16-21(25)27-6)8-10-19-18(2)9-11-20-23(3,4)13-7-14-24(19,20)5/h9,12,19-20H,7-8,10-11,13-16H2,1-6H3 796.0;1244.0;808.0;1244.0;1044.0;1244.0;1044.0;1044.0;1244.0;1044.0;1244.0;1044.0;1420.0;1244.0;1244.0;1408.0;796.0;1244.0;1244.0;1244.0;1044.0;1244.0;1056.0;1244.0;1686.0;1586.0;843.0 2 67.0565:[C][C]C([C])=[C];79.0534:[C][C]=C([C])[C][C];83.0501:[C]([C]=C([C])[C])[O];93.0702:[C]([C])[C]C([C])=[C][C];95.0848:[C]([C])[C]C([C])=[C][C];105.0698:[C]1[C]=C([C])[C][C]([C])[C]1;107.0855:[C]1[C]=C([C])[C][C]([C])[C]1;109.1019:[C]([C]=[C][C])[C][C]([C])[C];119.0852:[C]1[C]=C([C])[C]([C])[C]([C])[C]1;122.105:[C]1[C]=C([C])[C]([C])[C]([C])[C]1;133.1009:[C]1[C]=C([C])[C]([C])C([C])([C])[C]1;135.1171:[C]1[C]=C([C])[C]([C])C([C])([C])[C]1;137.0969:[C]([C]C([C])=[C][C][O])[C][C][C];147.1161:[C]1[C]=C([C])[C]([C])C([C])([C][C])[C]1;161.1347:[C]1[C]=C([C])[C]([C])C([C])([C][C][C])[C]1;165.0905:[C]([C]C([C])=[C][C]O[C]=O)[C][C][C];175.1482:[C]1[C]=[C][C]C2([C])[C][C][C]C([C])([C])[C]12;201.1651:[C]([C]C([C])=[C])[C]1C([C])=[C][C][C]C1([C])[C][C];215.1791:[C]([C]C([C])=[C])[C]1C([C])=[C][C][C]C1([C])[C][C][C];259.1663:[C]([C]C([C])=[C][C]O[C]=O)[C]1C([C])=[C][C][C]C1([C])[C][C];261.1809:[C]([C]C([C])=[C][C]O[C]=O)[C]1C([C])=[C][C][C]C1([C])[C][C];273.1824:[C]([C]C([C])=[C][C]O[C]=O)[C]1C([C])=[C][C][C]C1([C])[C][C][C];319.2409:[C]([C]C([C])=[C][C]OC([C][C]=O)=O)[C]C1([C])[C][C][C]C([C])([C])[C]1[C];345.2038:[C]([C][C]=[C][C]OC([C]C(=O)O[C])=O)[C]1C([C])=[C][C][C](C([C])([C])[C])[C]1[C];356.2664:[C]([C]C([C])=[C][C]O[C][C][C]O[C])[C]1C([C])=[C][C][C]2C([C])([C])[C][C][C]C12[C];357.2695:[C]([C]C([C])=[C][C]O[C][C][C]O[C])[C]1C([C])=[C][C][C]2C([C])([C])[C][C][C]C12[C];373.2707:[C]([C]C([C])=[C][C]OC([C][C]O[C])=O)[C]1C([C])=[C][C][C]2C([C])([C])[C][C][C]C12[C] 390.277009696 CNP0136319 C24H38O4 67.0565:[C5H8-H]+;79.0534:[C6H9-2H]+;83.0501:[C5H8O-H]+;93.0702:[C7H11-2H]+;95.0848:[C7H11]+;105.0698:[C8H11-2H]+;107.0855:[C8H11]+;109.1019:[C8H13]+;119.0852:[C9H13-2H]+;122.105:[C9H13]+H+;133.1009:[C10H15-2H]+;135.1171:[C10H15]+;137.0969:[C9H14O-H]+;147.1161:[C11H17-2H]+;161.1347:[C12H19-2H]+;165.0905:[C10H14O2-H]+;175.1482:[C13H20-H]+;201.1651:[C15H23-2H]+;215.1791:[C16H25-2H]+;259.1663:[C17H25O2-2H]+;261.1809:[C17H25O2]+;273.1824:[C18H27O2-2H]+;319.2409:[C20H30O3]+H+;345.2038:[C21H31O4-2H]+;356.2664:[C24H38O2-2H]+;357.2695:[C24H38O2-H]+;373.2707:[C24H38O3-H]+ UHFFFAOYSA NZWCXYFCEROKHB 241.29486933546067 67.0565_36.3;79.0534_38.1;83.0501_45.4;93.0702_127.1;95.0848_89.9;105.0698_109.0;107.0855_127.1;109.1019_66.3;119.0852_163.5;122.105_42.7;133.1009_99.9;135.1171_44.5;137.0969_36.3;147.1161_76.3;161.1347_43.6;165.0905_40.9;175.1482_79.9;201.1651_67.2;215.1791_47.2;259.1663_49.0;261.1809_40.9;273.1824_69.9;319.2409_48.1;345.2038_47.2;356.2664_263.4;357.2695_38.1;373.2707_40.0 27 44 1076 1076_CNP0136319 0.7488745065342257 0.5122033412304822 InChI=1S/C24H38O4/c1-19-15-13-11-9-7-5-4-6-8-10-12-14-16-20-17-21(26-2)18-22(27-3)23(20)24(25)28-19/h17-19H,4-16H2,1-3H3 1256.0;2120.0;1068.0;796.0;1256.0;1068.0;1168.0;2120.0;1672.0;708.0;1256.0;1244.0;2120.0;1663.0;1256.0;1563.0;820.0;2020.0;2120.0;1920.0;1056.0;1068.0;696.0;1168.0 2 67.0565:[C]([C])[C][C][C];79.0534:[C]([C])[C][C][c][c];83.0501:[C]([C])[C][C][C][O];93.0702:[C]([C])[C][C][C][c][c];95.0848:[C]([C])[C][C][C][C][C];107.0855:[C]([C])[C][C][C][C][c][c];109.1019:[C]([C])[C][C][C][C][C][C];122.105:[C]([C])[C][C][C][C][C][c][c];135.1171:[C][C][C][C][C][C][C][C][c][c];137.0969:[C]([C])[C][C][c][c]c([c])O[C];147.0816:[C]([C])[C]c1[c][c][c]c([c]1)O[C];149.0226:[c]1[c][c][c]c(c1C(=O)[O])O[C];165.0905:[C]([C])c1[c]c([c]c([c]1)O[C])O[C];167.0334:[c]1[c]c([c]c(c1C(=O)[O])O[C])[O];259.1663:[C]([C][C][C][C][C][C][C]c1[c][c][c]c(c1[C]=O)O[C])[C];261.1809:[C]([C][C][C][C][C][C][C]c1[c]c([c]c([c]1)O[C])O[C])[C];273.1824:[C]([C][C][C][C][C][C][C]c1[c][c][c]c(c1[C]=O)O[C])[C][C];299.2005:[C]([C][C][C][C][C][C][C]c1[c][c][c]c(c1[C]=O)O[C])[C][C][C][C];311.2562:[C]([C][C][C][C][C][C][C])[C][C][C][C][C][C]([C])OC([c][c]O[C])=O;319.2409:[C]([C][C][C][C][C][C][C]c1[c]c([c]c(c1[C]=O)O[C])O[C])[C][C][C];345.2038:[C]([C])[C][C][C][C][C]OC(c1c([C][C][C][C][C])[c]c([c]c1O[C])O[C])=O;356.2664:[C]([C][C][C][C][C][C][C]c1[c]c([c]c(c1[C])O[C])O[C])[C][C][C][C][C][C][C];357.2695:[C]([C][C][C][C][C][C][C]c1[c]c([c]c(c1[C])O[C])O[C])[C][C][C][C][C][C][C];373.2707:[C]([C][C][C][C][C][C][C]c1[c]c([c]c(c1[C]=O)O[C])O[C])[C][C][C][C][C][C][C] 390.277009696 CNP0271313 C24H38O4 67.0565:[C5H9-2H]+;79.0534:[C6H9-2H]+;83.0501:[C5H9O-2H]+;93.0702:[C7H11-2H]+;95.0848:[C7H13-2H]+;107.0855:[C8H13-2H]+;109.1019:[C8H15-2H]+;122.105:[C9H15-H]+;135.1171:[C10H17-2H]+;137.0969:[C9H13O]+;147.0816:[C10H10O]+H+;149.0226:[C8H4O3]+H+;165.0905:[C10H12O2]+H+;167.0334:[C8H5O4+H]+H+;259.1663:[C17H22O2]+H+;261.1809:[C17H26O2-H]+;273.1824:[C18H24O2]+H+;299.2005:[C20H28O2-H]+;311.2562:[C19H33O3+H]+H+;319.2409:[C20H30O3]+H+;345.2038:[C21H31O4-2H]+;356.2664:[C24H38O2-2H]+;357.2695:[C24H38O2-H]+;373.2707:[C24H38O3-H]+ UHFFFAOYSA KSPHYPXOMKIZKW 241.20245252969 67.0565_36.3;79.0534_38.1;83.0501_45.4;93.0702_127.1;95.0848_89.9;107.0855_127.1;109.1019_66.3;122.105_42.7;135.1171_44.5;137.0969_36.3;147.0816_51.8;149.0226_208.9;165.0905_40.9;167.0334_38.1;259.1663_49.0;261.1809_40.9;273.1824_69.9;299.2005_40.9;311.2562_37.2;319.2409_48.1;345.2038_47.2;356.2664_263.4;357.2695_38.1;373.2707_40.0 24 44 1076 1076_CNP0271313 0.7418062947917259 0.5100828033795226 InChI=1S/C24H38O4/c1-16(25)27-14-19-13-24-10-6-18(19)12-21(24)23(4)9-5-8-22(3,15-28-17(2)26)20(23)7-11-24/h18-21H,5-15H2,1-4H3 1244.0;1256.0;1492.0;1392.0;1244.0;1044.0;1044.0;1244.0;1044.0;1244.0;1044.0;1056.0;1256.0;1492.0;1044.0;1044.0;1244.0;1244.0;1244.0;796.0;1244.0;1056.0;1244.0;1686.0;1586.0;843.0 2 67.0565:[C]([C][C])[C][C];83.0501:[C]([C])[C]([C])[C][O];93.0702:[C]1[C][C][C][C][C]1[C];95.0848:[C]1[C][C][C][C][C]1[C];105.0698:[C]1[C][C]2[C][C][C]1[C][C]2;107.0855:[C]1[C][C]2[C][C][C]1[C][C]2;109.1019:[C]1[C][C][C]([C])[C][C]1[C];119.0852:[C]1[C][C]2[C][C]C1([C])[C][C]2;122.105:[C]1[C][C]2[C][C]C1([C])[C][C]2;133.1009:[C]1[C][C]2[C][C]C1([C][C])[C][C]2;135.1171:[C]1[C][C]2[C][C]C1([C][C])[C][C]2;137.0969:[C]1[C][C]2[C][C][C]1[C][C]2[C][O];147.1161:[C]1[C][C]2[C][C]C1([C][C])[C][C]2[C];161.1347:[C]1[C][C][C][C]2[C]([C])[C][C][C]C12[C];165.0905:[C]1[C][C]2[C][C][C]1[C][C]2[C]O[C]=O;175.1482:[C]1[C][C]2[C][C]3[C]([C])[C][C][C]C13[C][C]2;201.1651:[C]([C])C1([C])[C][C][C]C23[C][C][C]([C][C]12)[C][C]3;215.1791:[C][C][C]C1([C])[C][C][C]C23[C][C][C]([C][C]12)[C][C]3;259.1663:[C]([C])C1([C])[C][C][C]C23[C][C][C]([C][C]12)[C]([C]3)[C]O[C]=O;261.1809:[C]1[C][C]2[C][C]3C([C])([C])[C][C][C]C13[C][C]2[C]OC([C])=O;273.1824:[C][C][C]C1([C])[C][C][C]C23[C][C][C]([C][C]12)[C]([C]3)[C]O[C]=O;319.2409:[C]1[C][C]2[C][C]3[C]([C])[C]([C][C]C13[C][C]2[C][O])C([C])([C])[C]OC([C])=O;345.2038:[C]1[C][C]C2([C])[C]([C][C][C]3[C][C]([C]O[C]=O)[C][C][C]23)C1([C])[C]OC([C])=O;356.2664:[C]1[C][C]C2([C])[C]([C][C]C34[C][C][C]([C][C]23)[C]([C]4)[C]O[C][C])C1([C])[C]O[C][C];357.2695:[C]1[C][C]C2([C])[C]([C][C]C34[C][C][C]([C][C]23)[C]([C]4)[C]O[C][C])C1([C])[C]O[C][C];373.2707:[C]1[C][C]C2([C])[C]([C][C]C34[C][C][C]([C][C]23)[C]([C]4)[C]O[C][C])C1([C])[C]OC([C])=O 390.277009696 CNP0330472 C24H38O4 67.0565:[C5H9-2H]+;83.0501:[C5H9O-2H]+;93.0702:[C7H10-H]+;95.0848:[C7H10]+H+;105.0698:[C8H11-2H]+;107.0855:[C8H11]+;109.1019:[C8H13]+;119.0852:[C9H13-2H]+;122.105:[C9H13]+H+;133.1009:[C10H15-2H]+;135.1171:[C10H15]+;137.0969:[C9H13O]+;147.1161:[C11H17-2H]+;161.1347:[C12H18-H]+;165.0905:[C10H13O2]+;175.1482:[C13H19]+;201.1651:[C15H23-2H]+;215.1791:[C16H25-2H]+;259.1663:[C17H25O2-2H]+;261.1809:[C17H26O2-H]+;273.1824:[C18H27O2-2H]+;319.2409:[C20H31O3]+;345.2038:[C21H31O4-2H]+;356.2664:[C24H38O2-2H]+;357.2695:[C24H38O2-H]+;373.2707:[C24H38O3-H]+ UHFFFAOYSA IPBGKSUDHGSJCJ 240.2038668330314 67.0565_36.3;83.0501_45.4;93.0702_127.1;95.0848_89.9;105.0698_109.0;107.0855_127.1;109.1019_66.3;119.0852_163.5;122.105_42.7;133.1009_99.9;135.1171_44.5;137.0969_36.3;147.1161_76.3;161.1347_43.6;165.0905_40.9;175.1482_79.9;201.1651_67.2;215.1791_47.2;259.1663_49.0;261.1809_40.9;273.1824_69.9;319.2409_48.1;345.2038_47.2;356.2664_263.4;357.2695_38.1;373.2707_40.0 26 44 1076 1076_CNP0330472 0.7717926580642115 0.4976944190208754 InChI=1S/C24H38O4/c1-17-8-7-9-22-23(17,5)13-10-18(2)24(22,6)14-11-21(16-28-20(4)26)12-15-27-19(3)25/h11,18,22H,1,7-10,12-16H2,2-6H3 796.0;1492.0;1244.0;1044.0;1044.0;1244.0;796.0;696.0;1244.0;696.0;1244.0;796.0;1244.0;1244.0;1244.0;796.0;1160.0;1244.0;1044.0;1244.0;1056.0;1244.0;1686.0;1586.0;843.0 2 67.0565:[C]([C][C])[C]=[C];79.0534:C(=[C])([C])[C]([C])[C];91.0542:[C]1[C][C][C][C]C1=[C];93.0702:[C]1[C][C][C][C]C1=[C];95.0848:[C]([C])C(=[C])[C]([C])[C];105.0698:[C]1[C][C][C][C]([C])C1=[C];107.0855:[C]1[C][C][C][C]([C])C1=[C];109.1019:[C]1[C][C][C][C]([C])C1=[C];119.0852:[C]1[C][C][C][C]([C][C])C1=[C];122.105:[C]1[C][C][C]C([C])([C])C1=[C];133.1009:[C]1[C][C][C]([C]([C])C1=[C])[C][C];135.1171:[C]1[C][C][C]C([C])([C][C])C1=[C];147.1161:[C]1[C][C][C]([C]([C])C1=[C])[C]([C])[C];161.1347:[C]1[C][C]([C])C([C])([C])[C]C1([C])[C]=[C];165.0905:[C]([C]=[C][C]OC([C])=O)[C]([C])[C][C];175.1482:[C]1[C][C][C]2C([C])([C][C][C][C]2[C])C1=[C];201.1651:[C]1[C][C][C]2C([C])([C][C][C]C2([C])[C][C])C1=[C];259.1663:[C]1[C][C][C]([C]([C])C1=[C])[C]([C])[C][C]=C([C])[C]OC([C])=O;261.1809:[C]1[C][C][C]([C]([C])C1=[C])[C]([C])[C][C]=C([C])[C]OC([C])=O;273.1824:[C]1[C][C]([C])C([C])([C][C]=C([C])[C]OC([C])=O)[C]C1([C])[C]=[C];319.2409:[C]1[C][C]([C])C([C])([C][C]=C([C][C][O])[C]OC([C])=O)[C]C1([C])C(=[C])[C];345.2038:[C]1[C][C][C]([C]([C])C1=[C])C([C])([C][C]=C([C][C]OC([C])=O)[C]OC([C])=O)[C];356.2664:[C]1[C][C][C]2C([C])([C][C][C]([C])C2([C])[C][C]=C([C][C]O[C][C])[C]O[C][C])C1=[C];357.2695:[C]1[C][C][C]2C([C])([C][C][C]([C])C2([C])[C][C]=C([C][C]O[C][C])[C]O[C][C])C1=[C];373.2707:[C]1[C][C][C]2C([C])([C][C][C]([C])C2([C])[C][C]=C([C][C]O[C][C])[C]OC([C])=O)C1=[C] 390.277009696 CNP0246877 C24H38O4 67.0565:[C5H8-H]+;79.0534:[C6H8-H]+;91.0542:[C7H9-2H]+;93.0702:[C7H9]+;95.0848:[C7H11]+;105.0698:[C8H11-2H]+;107.0855:[C8H12-H]+;109.1019:[C8H12]+H+;119.0852:[C9H13-2H]+;122.105:[C9H14]+;133.1009:[C10H15-2H]+;135.1171:[C10H16-H]+;147.1161:[C11H17-2H]+;161.1347:[C12H19-2H]+;165.0905:[C10H15O2-2H]+;175.1482:[C13H20-H]+;201.1651:[C15H23-2H]+;259.1663:[C17H25O2-2H]+;261.1809:[C17H25O2]+;273.1824:[C18H27O2-2H]+;319.2409:[C20H31O3]+;345.2038:[C21H31O4-2H]+;356.2664:[C24H38O2-2H]+;357.2695:[C24H38O2-H]+;373.2707:[C24H38O3-H]+ UHFFFAOYSA CCZFRRDGJIMVHP 234.37003395914243 67.0565_36.3;79.0534_38.1;91.0542_90.8;93.0702_127.1;95.0848_89.9;105.0698_109.0;107.0855_127.1;109.1019_66.3;119.0852_163.5;122.105_42.7;133.1009_99.9;135.1171_44.5;147.1161_76.3;161.1347_43.6;165.0905_40.9;175.1482_79.9;201.1651_67.2;259.1663_49.0;261.1809_40.9;273.1824_69.9;319.2409_48.1;345.2038_47.2;356.2664_263.4;357.2695_38.1;373.2707_40.0 25 44 1076 1076_CNP0246877 0.7471991411962333 0.4976944190208754 InChI=1S/C24H38O4/c1-17-8-7-9-22-23(17,5)13-10-18(2)24(22,6)14-11-21(16-28-20(4)26)12-15-27-19(3)25/h8,11,18,22H,7,9-10,12-16H2,1-6H3 796.0;1492.0;1244.0;1044.0;1044.0;1244.0;796.0;696.0;1244.0;696.0;1244.0;796.0;1244.0;1244.0;1244.0;796.0;1160.0;1244.0;1044.0;1244.0;1056.0;1244.0;1686.0;1586.0;843.0 2 67.0565:[C]([C][C])=[C][C];79.0534:C([C])(=[C])[C]([C])[C];91.0542:[C]=1[C][C][C][C]([C])[C]1;93.0702:[C]=1[C][C][C][C]([C])[C]1;95.0848:[C]([C])=C([C])[C]([C])[C];105.0698:[C]=1[C][C][C]C([C])([C])[C]1;107.0855:[C]=1[C][C][C][C]([C])C1[C];109.1019:[C]=1[C][C][C][C]([C])C1[C];119.0852:[C]=1[C][C][C]C([C])([C][C])[C]1;122.105:[C]=1[C][C][C]C([C])([C])C1[C];133.1009:[C]=1[C][C][C]([C]([C])C1[C])[C][C];135.1171:[C]=1[C][C][C]C([C])([C][C])C1[C];147.1161:[C]=1[C][C][C]([C]([C])C1[C])[C]([C])[C];161.1347:[C]1[C][C]([C])[C]([C])[C]C1([C])C([C])=[C];165.0905:[C]([C]=[C][C]OC([C])=O)[C]([C])[C][C];175.1482:[C]=1[C][C][C]2C([C])([C][C][C]([C])[C]2[C])[C]1;201.1651:[C]=1[C][C][C]2C([C])([C][C][C]([C])C2([C])[C][C])[C]1;259.1663:[C]=1[C][C][C]([C]([C])C1[C])[C]([C])[C][C]=C([C])[C]OC([C])=O;261.1809:[C]=1[C][C][C]([C]([C])C1[C])[C]([C])[C][C]=C([C])[C]OC([C])=O;273.1824:[C]1[C][C]([C])C([C])([C][C]=[C][C]OC([C])=O)[C]C1([C])C([C])=[C];319.2409:[C]1[C][C]([C])C([C])([C][C]=C([C][C][O])[C]OC([C])=O)[C]C1([C])C([C])=[C];345.2038:[C]=1[C][C][C]([C]([C])[C]1)C([C])([C][C]=C([C][C]OC([C])=O)[C]OC([C])=O)[C][C];356.2664:[C]=1[C][C][C]2C([C])([C][C][C]([C])C2([C])[C][C]=C([C][C]O[C][C])[C]O[C][C])C1[C];357.2695:[C]=1[C][C][C]2C([C])([C][C][C]([C])C2([C])[C][C]=C([C][C]O[C][C])[C]O[C][C])C1[C];373.2707:[C]=1[C][C][C]2C([C])([C][C][C]([C])C2([C])[C][C]=C([C][C]O[C][C])[C]OC([C])=O)C1[C] 390.277009696 CNP0287518 C24H38O4 67.0565:[C5H8-H]+;79.0534:[C6H8-H]+;91.0542:[C7H9-2H]+;93.0702:[C7H9]+;95.0848:[C7H11]+;105.0698:[C8H11-2H]+;107.0855:[C8H12-H]+;109.1019:[C8H12]+H+;119.0852:[C9H13-2H]+;122.105:[C9H14]+;133.1009:[C10H15-2H]+;135.1171:[C10H16-H]+;147.1161:[C11H17-2H]+;161.1347:[C12H19-2H]+;165.0905:[C10H15O2-2H]+;175.1482:[C13H20-H]+;201.1651:[C15H23-2H]+;259.1663:[C17H25O2-2H]+;261.1809:[C17H25O2]+;273.1824:[C18H27O2-2H]+;319.2409:[C20H31O3]+;345.2038:[C21H31O4-2H]+;356.2664:[C24H38O2-2H]+;357.2695:[C24H38O2-H]+;373.2707:[C24H38O3-H]+ UHFFFAOYSA GCDWLVPFFSIUQY 234.37003395914243 67.0565_36.3;79.0534_38.1;91.0542_90.8;93.0702_127.1;95.0848_89.9;105.0698_109.0;107.0855_127.1;109.1019_66.3;119.0852_163.5;122.105_42.7;133.1009_99.9;135.1171_44.5;147.1161_76.3;161.1347_43.6;165.0905_40.9;175.1482_79.9;201.1651_67.2;259.1663_49.0;261.1809_40.9;273.1824_69.9;319.2409_48.1;345.2038_47.2;356.2664_263.4;357.2695_38.1;373.2707_40.0 25 44 1076 1076_CNP0287518 0.7470210991800782 0.4891550773411209 InChI=1S/C24H38O4/c1-15(25)28-18-9-11-23(2)16(13-18)5-7-19-20-8-6-17(14-22(26)27-4)24(20,3)12-10-21(19)23/h16-21H,5-14H2,1-4H3 1492.0;1244.0;1056.0;1244.0;1044.0;1244.0;1044.0;1144.0;1244.0;1044.0;1056.0;1244.0;1244.0;1244.0;1244.0;1244.0;1244.0;1244.0;1044.0;1244.0;1056.0;1244.0;1686.0;1586.0;843.0 2 67.0565:[C]([C])[C][C][C];79.0534:[C]1[C][C][C]([C])[C]1;83.0501:[C][C][C][C][C]=O;93.0702:[C]1[C][C]C([C])([C])[C]1;95.0848:[C]1[C][C]C([C])([C])[C]1;107.0855:[C]1[C][C]C([C])([C][C])[C]1;109.1019:[C]1[C][C]C([C])([C][C])[C]1;122.105:[C]1[C][C]([C])C([C])([C][C])[C]1;133.1009:[C]1[C][C]C2([C])[C][C][C][C][C]12;135.1171:[C]1[C][C]C2([C])[C][C][C][C][C]12;137.0969:[C]1[C][C]([C][C]=O)C([C])([C])[C]1;147.1161:[C]1[C][C]C2([C])[C][C][C][C]([C])[C]12;161.1347:[C]1[C][C]([C])C2([C])[C][C][C][C]([C])[C]12;165.0905:[C][C][C]1[C][C]([C][C][C]1[C])O[C]=O;175.1482:[C]([C])[C]1[C]2[C][C][C]([C])C2([C])[C][C][C]1;201.1651:[C]1[C][C][C]([C])[C]2[C][C]C3([C])[C][C][C][C]3[C]12;215.1791:[C]1[C][C]([C])[C]([C])[C]2[C][C]C3([C])[C][C][C][C]3[C]12;259.1663:[C]1[C][C]2[C][C]([C][C]C2([C])[C]3[C][C][C]([C])[C][C]13)O[C]=O;261.1809:[C]1[C][C]2[C][C]([C][C]C2([C])[C]3[C][C][C]([C])[C][C]13)O[C]=O;273.1824:[C]1[C][C]2[C][C]([C][C]C2([C])[C]3[C][C][C]([C])[C]([C])[C]13)O[C]=O;319.2409:[C]1[C][C]([C]C(=O)O[C])C2([C])[C][C][C]([C][C]12)C3([C])[C][C][C]([C][C]3)[O];345.2038:[C]1[C][C]([C]C(=O)O[C])C2([C])[C][C][C]([C][C]12)C3([C])[C][C][C]([C][C]3)O[C]=O;356.2664:[C]1[C][C]2[C][C]([C][C]C2([C])[C]3[C][C]C4([C])[C]([C][C][C]4[C]13)[C][C]O[C])O[C][C];357.2695:[C]1[C][C]2[C][C]([C][C]C2([C])[C]3[C][C]C4([C])[C]([C][C][C]4[C]13)[C][C]O[C])O[C][C];373.2707:[C]1[C][C]2[C][C]([C][C]C2([C])[C]3[C][C]C4([C])[C]([C][C][C]4[C]13)[C]C(=O)O[C])O[C][C] 390.277009696 CNP0333809 C24H38O4 67.0565:[C5H8-H]+;79.0534:[C6H9-2H]+;83.0501:[C5H6O]+H+;93.0702:[C7H11-2H]+;95.0848:[C7H11]+;107.0855:[C8H13-2H]+;109.1019:[C8H13]+;122.105:[C9H15-H]+;133.1009:[C10H15-2H]+;135.1171:[C10H15]+;137.0969:[C9H12O]+H+;147.1161:[C11H17-2H]+;161.1347:[C12H19-2H]+;165.0905:[C10H15O2-2H]+;175.1482:[C13H21-2H]+;201.1651:[C15H23-2H]+;215.1791:[C16H25-2H]+;259.1663:[C17H25O2-2H]+;261.1809:[C17H25O2]+;273.1824:[C18H27O2-2H]+;319.2409:[C20H31O3]+;345.2038:[C21H31O4-2H]+;356.2664:[C24H38O2-2H]+;357.2695:[C24H38O2-H]+;373.2707:[C24H38O3-H]+ UHFFFAOYSA MOMHWVMPEBQTAF 230.34875961290783 67.0565_36.3;79.0534_38.1;83.0501_45.4;93.0702_127.1;95.0848_89.9;107.0855_127.1;109.1019_66.3;122.105_42.7;133.1009_99.9;135.1171_44.5;137.0969_36.3;147.1161_76.3;161.1347_43.6;165.0905_40.9;175.1482_79.9;201.1651_67.2;215.1791_47.2;259.1663_49.0;261.1809_40.9;273.1824_69.9;319.2409_48.1;345.2038_47.2;356.2664_263.4;357.2695_38.1;373.2707_40.0 25 44 1076 1076_CNP0333809 0.7655821436084338 0.4873805630153847 InChI=1S/C24H38O4/c1-17(12-15-27-19(3)25)10-13-23(5)18(2)11-14-24(6)21(16-28-20(4)26)8-7-9-22(23)24/h8,12,18,22H,7,9-11,13-16H2,1-6H3 796.0;808.0;1244.0;1044.0;1044.0;1244.0;1044.0;1056.0;1244.0;1044.0;1256.0;1056.0;1056.0;1244.0;1256.0;796.0;796.0;1244.0;796.0;1244.0;1056.0;1244.0;1686.0;1586.0;843.0 2 67.0565:[C][C]C([C])=[C];83.0501:[C]([C]=C([C])[C])[O];91.0542:[C]=1[C][C][C][C]([C])[C]1;93.0702:[C]=1[C][C][C][C]([C])[C]1;95.0848:[C]([C]C([C])=[C])[C][C];105.0698:[C]=1[C][C][C]C([C])([C])[C]1;107.0855:[C]=1[C][C][C]C([C])([C])[C]1;109.1019:[C]([C]C([C])=[C][C])[C][C];119.0852:[C]=1[C][C][C]C([C])([C][C])[C]1;122.105:[C]=1[C][C][C]C([C])([C][C])[C]1;133.1009:[C]=1[C][C][C]C([C])([C][C])C1[C];135.1171:[C]=1[C][C][C]C([C])([C][C])C1[C];137.0969:[C]=1[C][C][C]C([C])([C])C1[C][O];147.1161:[C]=1[C][C][C]C([C])([C][C][C][C])[C]1;161.1347:[C]=1[C][C][C]C([C])([C][C][C][C])C1[C];165.0905:[C]=1[C][C][C][C]([C])C1[C]OC([C])=O;175.1482:[C]=1[C][C][C]2[C]([C])[C]([C])[C][C]C2([C])[C]1;259.1663:[C]=1[C][C][C]([C]([C])[C][C]C([C])=[C])[C]([C])C1[C]OC([C])=O;261.1809:[C]=1[C][C][C]2C([C])([C][C])[C][C][C]C2([C])C1[C]OC([C])=O;273.1824:[C]=1[C][C][C]([C]([C])[C][C]C([C])=[C])C([C])([C])C1[C]OC([C])=O;319.2409:[C]([C]C([C])=[C][C][O])C1([C])[C]([C])[C][C]C([C])(C(=[C])[C]OC([C])=O)[C]1;345.2038:[C]=1[C][C][C]([C]([C])[C][C][C]=[C][C]OC([C])=O)C([C])([C][C])C1[C]OC([C])=O;356.2664:[C]=1[C][C][C]2C([C])([C][C]C([C])=[C][C]O[C][C])[C]([C])[C][C]C2([C])C1[C]O[C][C];357.2695:[C]=1[C][C][C]2C([C])([C][C]C([C])=[C][C]O[C][C])[C]([C])[C][C]C2([C])C1[C]O[C][C];373.2707:[C]=1[C][C][C]2C([C])([C][C]C([C])=[C][C]O[C][C])[C]([C])[C][C]C2([C])C1[C]OC([C])=O 390.277009696 CNP0360691 C24H38O4 67.0565:[C5H8-H]+;83.0501:[C5H8O-H]+;91.0542:[C7H9-2H]+;93.0702:[C7H9]+;95.0848:[C7H11]+;105.0698:[C8H11-2H]+;107.0855:[C8H11]+;109.1019:[C8H13]+;119.0852:[C9H13-2H]+;122.105:[C9H13]+H+;133.1009:[C10H15-2H]+;135.1171:[C10H15]+;137.0969:[C9H13O]+;147.1161:[C11H17-2H]+;161.1347:[C12H19-2H]+;165.0905:[C10H14O2-H]+;175.1482:[C13H20-H]+;259.1663:[C17H25O2-2H]+;261.1809:[C17H26O2-H]+;273.1824:[C18H27O2-2H]+;319.2409:[C20H31O3]+;345.2038:[C21H31O4-2H]+;356.2664:[C24H38O2-2H]+;357.2695:[C24H38O2-H]+;373.2707:[C24H38O3-H]+ UHFFFAOYSA MVCYAEMOXNAXJJ 229.5131203794964 67.0565_36.3;83.0501_45.4;91.0542_90.8;93.0702_127.1;95.0848_89.9;105.0698_109.0;107.0855_127.1;109.1019_66.3;119.0852_163.5;122.105_42.7;133.1009_99.9;135.1171_44.5;137.0969_36.3;147.1161_76.3;161.1347_43.6;165.0905_40.9;175.1482_79.9;259.1663_49.0;261.1809_40.9;273.1824_69.9;319.2409_48.1;345.2038_47.2;356.2664_263.4;357.2695_38.1;373.2707_40.0 25 44 1076 1076_CNP0360691 0.7522162268432147 0.4818297857503705 InChI=1S/C20H34N6O2/c1-23-7-9-26(10-8-23)20(28)17-5-4-6-18(15-24(2)19(27)11-17)21-12-16-13-22-25(3)14-16/h13-14,17-18,21H,4-12,15H2,1-3H3 1158.0;1058.0;448.0;1158.0;1248.0;448.0;653.0;1015.0;1686.0;1586.0;843.0;1922.0;653.0;1158.0;1158.0;1201.0;1201.0;853.0 2 67.0565:[C][C][C][C][C];83.0501:[c]1[c]nn([C])[c]1;122.105:[C][C][C][C][N][C]c([c])[c];137.0969:c1([C][N][C][C])[c]nn([C])[c]1;143.0862:[C]([C])[C]([C]C([N][C])=O)[C]=O;157.1005:[C]([C][C])[C]([C]C([N][C])=O)[C]=O;165.0905:[C]([C])[C]([C])C(N1[C][C][N][C][C]1)=O;171.1161:[C]([C][C])[C]([C]C(N([C])[C])=O)[C]=O;213.1645:[C]1[C][C][C]([C]N([C])C([C][C]1[C]=O)=O)[N][C];255.2116:[C]([C][C][C]([C][N][C])[N])[C]C(N1[C][C]N([C])[C][C]1)=O;261.1809:[C]([C][C][C]([C][N][C])[N][C]c1[c]nn([C])[c]1)[C]([C])[C]=O;273.1824:[C]1[C][C][C]([C]N([C])[C][C][C]1[C]=O)[N][C]c2[c]nn([C])[c]2;311.2562:[C]1[C][C][C]([C]N([C])C([C][C]1C(N2[C][C]N([C])[C][C]2)=O)=O)[N][C];319.2409:[C]([C][C][C]([C])[N][C]c1[c]nn([C])[c]1)[C]C(N2[C][C]N([C])[C][C]2)=O;345.2038:[C]([C][C][C]([C])[N][C]c1[c]nn([C])[c]1)[C]([C][C]=O)C(N2[C][C][N][C][C]2)=O;356.2664:[C]1[C][C][C]([C]N([C])[C][C][C]1[C]N2[C][C]N([C])[C][C]2)[N][C]c3[c]nn([C])[c]3;357.2695:[C]1[C][C][C]([C]N([C])[C][C][C]1[C]N2[C][C]N([C])[C][C]2)[N][C]c3[c]nn([C])[c]3;373.2707:[C]1[C][C][C]([C]N([C])[C][C][C]1C(N2[C][C]N([C])[C][C]2)=O)[N][C]c3[c]nn([C])[c]3 390.274324328 CNP0275631 C20H34N6O2 67.0565:[C5H9-2H]+;83.0501:[C4H5N2+H]+H+;122.105:[C8H12N]+;137.0969:[C7H11N3]+;143.0862:[C7H10NO2+2H]+H+;157.1005:[C8H12NO2+2H]+H+;165.0905:[C9H15N2O-2H]+;171.1161:[C9H14NO2+2H]+H+;213.1645:[C11H18N2O2+2H]+H+;255.2116:[C13H25N4O+H]+H+;261.1809:[C14H23N4O-2H]+;273.1824:[C15H23N4O-2H]+;311.2562:[C16H29N4O2+H]+H+;319.2409:[C17H29N5O]+;345.2038:[C18H28N5O2-H]+;356.2664:[C20H34N6-2H]+;357.2695:[C20H34N6-H]+;373.2707:[C20H34N6O-H]+ UHFFFAOYSA JIYPGVQIZSHZSQ 226.89919543603327 67.0565_36.3;83.0501_45.4;122.105_42.7;137.0969_36.3;143.0862_69.0;157.1005_36.3;165.0905_40.9;171.1161_54.5;213.1645_56.3;255.2116_38.1;261.1809_40.9;273.1824_69.9;311.2562_37.2;319.2409_48.1;345.2038_47.2;356.2664_263.4;357.2695_38.1;373.2707_40.0 18 44 1076 1076_CNP0275631 0.7212020289792502 0.4772892042298413 InChI=1S/C20H34N6O2/c1-23-9-11-26(12-10-23)20(28)16-5-4-6-17(15-25(3)19(27)13-16)22-14-18-21-7-8-24(18)2/h7-8,16-17,22H,4-6,9-15H2,1-3H3 1158.0;1058.0;448.0;1158.0;1248.0;448.0;653.0;1015.0;1686.0;1586.0;843.0;653.0;1158.0;1158.0;1201.0;1201.0;853.0 2 67.0565:[C][C][C][C][C];83.0501:[c]1[c]n[c]n1[C];137.0969:[c]1[c]nc([C][N][C][C])n1[C];143.0862:[C]([C])[C]([C]C([N][C])=O)[C]=O;157.1005:[C]([C][C])[C]([C]C([N][C])=O)[C]=O;165.0905:[C]([C])[C]([C])C(N1[C][C][N][C][C]1)=O;171.1161:[C]([C][C])[C]([C]C(N([C])[C])=O)[C]=O;213.1645:[C]1[C][C][C]([C]N([C])C([C][C]1[C]=O)=O)[N][C];255.2116:[C]([C][C][C]([C][N][C])[N])[C]C(N1[C][C]N([C])[C][C]1)=O;261.1809:[C]([C][C][C]([C][N][C])[N][C]c1n[c][c]n1[C])[C]([C])[C]=O;273.1824:[C]1[C][C][C]([C]N([C])[C][C][C]1[C]=O)[N][C]c2n[c][c]n2[C];311.2562:[C]1[C][C][C]([C]N([C])C([C][C]1C(N2[C][C]N([C])[C][C]2)=O)=O)[N][C];319.2409:[C]([C][C][C]([C])[N][C]c1n[c][c]n1[C])[C]C(N2[C][C]N([C])[C][C]2)=O;345.2038:[C]([C][C][C]([C])[N][C]c1n[c][c]n1[C])[C]([C][C]=O)C(N2[C][C][N][C][C]2)=O;356.2664:[C]1[C][C][C]([C]N([C])[C][C][C]1[C]N2[C][C]N([C])[C][C]2)[N][C]c3n[c][c]n3[C];357.2695:[C]1[C][C][C]([C]N([C])[C][C][C]1[C]N2[C][C]N([C])[C][C]2)[N][C]c3n[c][c]n3[C];373.2707:[C]1[C][C][C]([C]N([C])[C][C][C]1C(N2[C][C]N([C])[C][C]2)=O)[N][C]c3n[c][c]n3[C] 390.274324328 CNP0174886 C20H34N6O2 67.0565:[C5H9-2H]+;83.0501:[C4H5N2+H]+H+;137.0969:[C7H11N3]+;143.0862:[C7H10NO2+2H]+H+;157.1005:[C8H12NO2+2H]+H+;165.0905:[C9H15N2O-2H]+;171.1161:[C9H14NO2+2H]+H+;213.1645:[C11H18N2O2+2H]+H+;255.2116:[C13H25N4O+H]+H+;261.1809:[C14H23N4O-2H]+;273.1824:[C15H23N4O-2H]+;311.2562:[C16H29N4O2+H]+H+;319.2409:[C17H29N5O]+;345.2038:[C18H28N5O2-H]+;356.2664:[C20H34N6-2H]+;357.2695:[C20H34N6-H]+;373.2707:[C20H34N6O-H]+ UHFFFAOYSA HEBCQJIUHNXGRX 224.76098330326664 67.0565_36.3;83.0501_45.4;137.0969_36.3;143.0862_69.0;157.1005_36.3;165.0905_40.9;171.1161_54.5;213.1645_56.3;255.2116_38.1;261.1809_40.9;273.1824_69.9;311.2562_37.2;319.2409_48.1;345.2038_47.2;356.2664_263.4;357.2695_38.1;373.2707_40.0 17 44 1076 1076_CNP0174886 0.7195686724762441 0.476643267347935 InChI=1S/C24H38O4/c1-5-6-7-8-9-10-11-12-23(28-20(3)25)18-22(26)16-15-21-14-13-19(2)24(17-21)27-4/h13-14,17,23H,5-12,15-16,18H2,1-4H3 1572.0;808.0;1572.0;1224.0;708.0;808.0;808.0;1572.0;708.0;1672.0;796.0;808.0;1572.0;1772.0;1686.0;708.0;1586.0;843.0;808.0;448.0;808.0;896.0 2 67.0565:[C][C]c([c])[c];79.0534:[c]([c][c][C])[c][C];83.0501:c([C])([c])[c]O[C];91.0542:[c]1[c]c([C])[c][c][c]1;93.0702:[c]([c][c][C])c([C])[c];95.0848:[c]([c][c][C])[c][C][C];105.0698:[c]1[c]c([C])[c][c]c1[C];107.0855:[c]([c][c][C])c([C][C])[c];109.1019:[c]([c][c][C])c([C][C])[c];117.0702:[c]1[c]c([C])[c][c]c1[C][C];119.0852:[c]1[c]c([C])[c][c]c1[C][C];137.0969:[c]1[c]c([C])c([c]c1[C])O[C];147.0816:[c]1[c]c([C])[c][c]c1[C][C][C]=O;165.0905:[c]1[c][c]c([c]c1[C][C][C]=O)O[C];259.1663:[C]([C])[C][C][C][C]C([C][C]c1[c][c]c([C])c([c]1)O[C])=O;261.1809:[C]([C])[C][C][C][C]C([C][C]c1[c][c]c([C])c([c]1)O[C])=O;273.1824:[C]([C])[C][C][C][C][C]C([C][C]c1[c][c]c([C])c([c]1)O[C])=O;319.2409:[C]([C])[C][C][C][C][C][C]([C]C([C][C]c1[c][c]c([C])c([c]1)O[C])=O)[O];345.2038:[C]([C])[C][C][C][C][C][C]([C]C([C][C]c1[c][c][c]c([c]1)O[C])=O)OC([C])=O;356.2664:[C]([C])[C][C][C][C][C][C][C][C]([C][C][C][C]c1[c][c]c([C])c([c]1)O[C])O[C][C];357.2695:[C]([C])[C][C][C][C][C][C][C][C]([C][C][C][C]c1[c][c]c([C])c([c]1)O[C])O[C][C];373.2707:[C]([C])[C][C][C][C][C][C][C][C]([C]C([C][C]c1[c][c]c([C])c([c]1)O[C])=O)O[C][C] 390.277009696 CNP0003583 C24H38O4 67.0565:[C5H6]+H+;79.0534:[C6H7]+;83.0501:[C5H7O]+;91.0542:[C7H5+H]+H+;93.0702:[C7H8]+H+;95.0848:[C7H9+H]+H+;105.0698:[C8H7+H]+H+;107.0855:[C8H10]+H+;109.1019:[C8H10+2H]+H+;117.0702:[C9H9]+;119.0852:[C9H9+H]+H+;137.0969:[C9H11O+H]+H+;147.0816:[C10H9O+H]+H+;165.0905:[C10H10O2+2H]+H+;259.1663:[C17H24O2-H]+;261.1809:[C17H24O2]+H+;273.1824:[C18H26O2-H]+;319.2409:[C20H30O3]+H+;345.2038:[C21H30O4-H]+;356.2664:[C24H38O2-2H]+;357.2695:[C24H38O2-H]+;373.2707:[C24H38O3-H]+ UHFFFAOYSA KRNPXTSKQYTSGR 224.45680418619784 67.0565_36.3;79.0534_38.1;83.0501_45.4;91.0542_90.8;93.0702_127.1;95.0848_89.9;105.0698_109.0;107.0855_127.1;109.1019_66.3;117.0702_48.1;119.0852_163.5;137.0969_36.3;147.0816_51.8;165.0905_40.9;259.1663_49.0;261.1809_40.9;273.1824_69.9;319.2409_48.1;345.2038_47.2;356.2664_263.4;357.2695_38.1;373.2707_40.0 22 44 1076 1076_CNP0003583 0.7287504090004246 0.4710833608221466 InChI=1S/C24H38O4/c1-18(12-13-23-19(2)10-8-15-24(23,5)6)9-7-11-22(17-28-21(4)26)14-16-27-20(3)25/h9-10,14,23H,7-8,11-13,15-17H2,1-6H3 796.0;1244.0;1244.0;1044.0;1244.0;1244.0;796.0;1056.0;1244.0;796.0;696.0;1686.0;1586.0;843.0;1244.0;448.0;1244.0;796.0;1244.0;1160.0;796.0;796.0 2 67.0565:[C]([C][C])=[C][C];79.0534:[C]([C]C([C])=[C])[C];93.0702:[C]([C])=C([C])[C][C][C];95.0848:[C]([C][C])=C([C])[C][C];107.0855:[C]=1[C][C]C([C])([C])[C][C]1;109.1019:[C]=1[C][C]C([C])([C])[C][C]1;119.0852:[C]([C]C([C])=[C])[C]C([C])=[C];122.105:[C]=1[C][C]C([C])([C])[C]C1[C];133.1009:[C]([C])=C([C])[C][C][C]C([C])=[C];135.1171:[C]=1[C][C]C([C])([C])[C]([C][C])[C]1;147.1161:[C]([C][C])=C([C])[C][C][C]C([C])=[C];161.1347:[C]=1[C][C]C([C])([C])[C]([C][C][C])C1[C];165.0905:[C]([C][C]C(=[C])[C]OC([C])=O)=[C][C];175.1482:[C]=1[C][C]C([C])([C])[C]([C][C][C]=[C])C1[C];259.1663:[C]([C][C]C(=[C])[C]OC([C])=O)=C([C])[C][C][C]C([C])=[C][C];261.1809:[C]([C][C]C(=[C])[C]OC([C])=O)=C([C])[C][C][C]C([C])=[C][C];273.1824:[C]([C][C]C(=[C])[C]OC([C])=O)=C([C])[C][C][C]C([C])=[C][C][C];319.2409:[C]([C][C]C(=[C][C][O])[C]OC([C])=O)=C([C])[C][C][C](C([C])=[C])[C]([C])[C];345.2038:[C]([C][C]C(=[C][C]OC([C])=O)[C]OC([C])=O)=[C][C][C][C](C([C])=[C])[C]([C])[C];356.2664:[C]([C][C]C(=[C][C]O[C][C])[C]O[C][C])=C([C])[C][C][C]1C([C])=[C][C][C]C1([C])[C];357.2695:[C]([C][C]C(=[C][C]O[C][C])[C]O[C][C])=C([C])[C][C][C]1C([C])=[C][C][C]C1([C])[C];373.2707:[C]([C][C]C(=[C][C]O[C][C])[C]OC([C])=O)=C([C])[C][C][C]1C([C])=[C][C][C]C1([C])[C] 390.277009696 CNP0186001 C24H38O4 67.0565:[C5H8-H]+;79.0534:[C6H9-2H]+;93.0702:[C7H11-2H]+;95.0848:[C7H12-H]+;107.0855:[C8H12-H]+;109.1019:[C8H12]+H+;119.0852:[C9H13-2H]+;122.105:[C9H15-H]+;133.1009:[C10H15-2H]+;135.1171:[C10H16-H]+;147.1161:[C11H17-2H]+;161.1347:[C12H19-2H]+;165.0905:[C10H14O2-H]+;175.1482:[C13H20-H]+;259.1663:[C17H25O2-2H]+;261.1809:[C17H25O2]+;273.1824:[C18H27O2-2H]+;319.2409:[C20H31O3]+;345.2038:[C21H31O4-2H]+;356.2664:[C24H38O2-2H]+;357.2695:[C24H38O2-H]+;373.2707:[C24H38O3-H]+ UHFFFAOYSA XQTRKAALUUGASH 221.8385801686928 67.0565_36.3;79.0534_38.1;93.0702_127.1;95.0848_89.9;107.0855_127.1;109.1019_66.3;119.0852_163.5;122.105_42.7;133.1009_99.9;135.1171_44.5;147.1161_76.3;161.1347_43.6;165.0905_40.9;175.1482_79.9;259.1663_49.0;261.1809_40.9;273.1824_69.9;319.2409_48.1;345.2038_47.2;356.2664_263.4;357.2695_38.1;373.2707_40.0 22 44 1076 1076_CNP0186001 0.7331346184243968 0.4692229790345441 InChI=1S/C24H38O4/c1-16(12-13-27-18(3)25)8-10-21-17(2)9-11-22-23(5,6)14-20(28-19(4)26)15-24(21,22)7/h9,12,20-22H,8,10-11,13-15H2,1-7H3 796.0;1244.0;808.0;1244.0;1044.0;1244.0;1044.0;1044.0;1244.0;1044.0;1244.0;1044.0;1256.0;1244.0;1244.0;1244.0;1044.0;1256.0;1244.0;1244.0;796.0;1244.0;1420.0;1686.0;1586.0;843.0 2 67.0565:[C][C]C([C])=[C];79.0534:[C][C]=C([C])[C][C];83.0501:[C]([C]=C([C])[C])[O];93.0702:[C]([C])[C]C([C])=[C][C];95.0848:[C]([C])[C]C([C])=[C][C];105.0698:[C]1[C]=C([C])[C][C]([C])[C]1;107.0855:[C]1[C]=C([C])[C][C]([C])[C]1;109.1019:[C]([C]=[C][C])[C][C]([C])[C];119.0852:[C]1[C]=C([C])[C]([C])[C]([C])[C]1;122.105:[C]1[C]=C([C])[C]([C])[C]([C])[C]1;133.1009:[C]1[C]=C([C])[C]([C])C([C])([C])[C]1;135.1171:[C]1[C]=C([C])[C]([C])C([C])([C])[C]1;137.0969:[C]1([C]C([C])([C])[C][C]([C])[C]1)[O];147.1161:[C]([C])[C]1C([C])=[C][C][C]C1([C])[C];161.1347:[C]1[C]=C([C])[C]([C])[C]([C])[C]1[C]([C])[C];165.0905:[C]1([C]C([C])([C])[C][C]([C])[C]1)O[C]=O;175.1482:[C]([C]C([C])=[C])[C]1C([C])=[C][C][C][C]1[C];201.1651:[C]([C]C([C])=[C][C])[C]1C([C])=[C][C][C]C1([C])[C];215.1791:[C]([C]C([C])=[C])[C]1C([C])=[C][C][C]([C]([C])[C])[C]1[C];259.1663:[C]([C]C([C])=[C])[C]1C([C])=[C][C][C]C1([C])[C][C]OC([C])=O;261.1809:[C]([C]C([C])=[C][C]OC([C])=O)[C]1C([C])=[C][C][C]C1([C])[C];273.1824:[C]([C]C([C])=[C])[C]1C([C])=[C][C][C]C1([C])[C][C]([C])OC([C])=O;319.2409:[C]([C]C([C])=[C][C][O])[C]C1([C])[C][C]([C]C([C])([C])[C]1[C][C])OC([C])=O;356.2664:[C]([C]C([C])=[C][C]O[C][C])[C]1C([C])=[C][C][C]2C([C])([C])[C][C]([C]C12[C])O[C][C];357.2695:[C]([C]C([C])=[C][C]O[C][C])[C]1C([C])=[C][C][C]2C([C])([C])[C][C]([C]C12[C])O[C][C];373.2707:[C]([C]C([C])=[C][C]O[C][C])[C]1C([C])=[C][C][C]2C([C])([C])[C][C]([C]C12[C])OC([C])=O 390.277009696 CNP0314870 C24H38O4 67.0565:[C5H8-H]+;79.0534:[C6H9-2H]+;83.0501:[C5H8O-H]+;93.0702:[C7H11-2H]+;95.0848:[C7H11]+;105.0698:[C8H11-2H]+;107.0855:[C8H11]+;109.1019:[C8H13]+;119.0852:[C9H13-2H]+;122.105:[C9H13]+H+;133.1009:[C10H15-2H]+;135.1171:[C10H15]+;137.0969:[C9H15O-2H]+;147.1161:[C11H17-2H]+;161.1347:[C12H19-2H]+;165.0905:[C10H15O2-2H]+;175.1482:[C13H19]+;201.1651:[C15H23-2H]+;215.1791:[C16H25-2H]+;259.1663:[C17H25O2-2H]+;261.1809:[C17H26O2-H]+;273.1824:[C18H27O2-2H]+;319.2409:[C20H32O3-H]+;356.2664:[C24H38O2-2H]+;357.2695:[C24H38O2-H]+;373.2707:[C24H38O3-H]+ UHFFFAOYSA YHWGGOVTUYUUOG 220.9625049585364 67.0565_36.3;79.0534_38.1;83.0501_45.4;93.0702_127.1;95.0848_89.9;105.0698_109.0;107.0855_127.1;109.1019_66.3;119.0852_163.5;122.105_42.7;133.1009_99.9;135.1171_44.5;137.0969_36.3;147.1161_76.3;161.1347_43.6;165.0905_40.9;175.1482_79.9;201.1651_67.2;215.1791_47.2;259.1663_49.0;261.1809_40.9;273.1824_69.9;319.2409_48.1;356.2664_263.4;357.2695_38.1;373.2707_40.0 26 44 1076 1076_CNP0314870 0.7443745330545691 0.469074539979152 InChI=1S/C24H38O4/c1-16(10-13-27-19(4)25)8-11-23(6)17(2)9-12-24(7)18(3)14-21(15-22(23)24)28-20(5)26/h10,14,17,21-22H,8-9,11-13,15H2,1-7H3 796.0;1244.0;1492.0;808.0;796.0;1244.0;1244.0;1044.0;1056.0;1244.0;1256.0;1056.0;1056.0;1686.0;1586.0;843.0;1256.0;1056.0;1256.0;1056.0;1056.0;1244.0;796.0;1244.0 2 67.0565:[C][C]C([C])=[C];79.0534:C([C])(=[C])[C]([C])[C];83.0501:[C]([C]=C([C])[C])[O];93.0702:[C]([C]C([C])=[C])[C][C];95.0848:[C]([C]C([C])=[C])[C][C];105.0698:C1([C])=[C][C][C][C][C]1[C];107.0855:C1([C])=[C][C][C][C][C]1[C];109.1019:[C]([C]C([C])=[C][C])[C][C];119.0852:C1([C])=[C][C][C][C]C1([C])[C];122.105:C1([C])=[C][C][C][C]C1([C])[C];133.1009:[C]([C])C1([C])C([C])=[C][C][C][C]1;135.1171:[C]([C])C1([C])C([C])=[C][C][C][C]1;137.0969:C1([C])=[C][C]([C][C]C1([C])[C])[O];161.1347:[C]1[C][C]([C])[C]([C])[C]C1([C])C([C])=[C];165.0905:C1([C])=[C][C]([C][C][C]1[C])OC([C])=O;175.1482:[C]1[C][C]([C])C([C])([C])[C]C1([C])C([C])=[C];259.1663:[C]([C]C([C])=[C])[C]([C])[C]1[C][C]([C]=C([C])[C]1[C])OC([C])=O;261.1809:[C]([C])C1([C])[C][C][C]C2([C])C([C])=[C][C]([C][C]12)OC([C])=O;273.1824:[C]([C]C([C])=[C])[C]([C])[C]1[C][C]([C]=C([C])C1([C])[C])OC([C])=O;319.2409:[C]([C]C([C])=[C][C][O])[C]([C])[C]1[C][C]([C]=C([C])C1([C])[C][C])OC([C])=O;345.2038:[C]([C][C]=[C][C]OC([C])=O)[C]([C])[C]1[C][C]([C]=C([C])C1([C])[C][C])OC([C])=O;356.2664:[C]([C]C([C])=[C][C]O[C][C])C1([C])[C]([C])[C][C]C2([C])C([C])=[C][C]([C][C]12)O[C][C];357.2695:[C]([C]C([C])=[C][C]O[C][C])C1([C])[C]([C])[C][C]C2([C])C([C])=[C][C]([C][C]12)O[C][C];373.2707:[C]([C]C([C])=[C][C]O[C][C])C1([C])[C]([C])[C][C]C2([C])C([C])=[C][C]([C][C]12)OC([C])=O 390.277009696 CNP0292007 C24H38O4 67.0565:[C5H8-H]+;79.0534:[C6H8-H]+;83.0501:[C5H8O-H]+;93.0702:[C7H11-2H]+;95.0848:[C7H11]+;105.0698:[C8H11-2H]+;107.0855:[C8H11]+;109.1019:[C8H13]+;119.0852:[C9H13-2H]+;122.105:[C9H13]+H+;133.1009:[C10H15-2H]+;135.1171:[C10H15]+;137.0969:[C9H13O]+;161.1347:[C12H19-2H]+;165.0905:[C10H14O2-H]+;175.1482:[C13H21-2H]+;259.1663:[C17H25O2-2H]+;261.1809:[C17H26O2-H]+;273.1824:[C18H27O2-2H]+;319.2409:[C20H31O3]+;345.2038:[C21H31O4-2H]+;356.2664:[C24H38O2-2H]+;357.2695:[C24H38O2-H]+;373.2707:[C24H38O3-H]+ UHFFFAOYSA XSBZWZZHWOYWQL 220.89260329775115 67.0565_36.3;79.0534_38.1;83.0501_45.4;93.0702_127.1;95.0848_89.9;105.0698_109.0;107.0855_127.1;109.1019_66.3;119.0852_163.5;122.105_42.7;133.1009_99.9;135.1171_44.5;137.0969_36.3;161.1347_43.6;165.0905_40.9;175.1482_79.9;259.1663_49.0;261.1809_40.9;273.1824_69.9;319.2409_48.1;345.2038_47.2;356.2664_263.4;357.2695_38.1;373.2707_40.0 24 44 1076 1076_CNP0292007 0.7420329656267312 0.4677804578481714 InChI=1S/C24H38O4/c1-17-8-11-22-23(4,5)13-7-14-24(22,6)21(17)10-9-20(16-28-19(3)26)12-15-27-18(2)25/h8,12,21-22H,7,9-11,13-16H2,1-6H3 1044.0;1244.0;1244.0;1044.0;1244.0;1244.0;1044.0;1056.0;1244.0;1244.0;1044.0;1044.0;1686.0;1586.0;843.0;1244.0;1044.0;1244.0;1044.0;1244.0;1244.0;1408.0;796.0 2 67.0565:C([C])(=[C])[C][C];79.0534:[C][C]=C([C])[C][C];93.0702:[C]([C])[C]C([C])=[C][C];95.0848:[C]([C])[C]C([C])=[C][C];105.0698:[C]1[C]=C([C])[C][C]([C])[C]1;107.0855:[C]1[C]=C([C])[C][C]([C])[C]1;109.1019:[C]([C]=[C][C])[C][C]([C])[C];119.0852:[C]1[C]=C([C])[C]([C])[C]([C])[C]1;122.105:[C]1[C]=C([C])[C]([C])[C]([C])[C]1;133.1009:[C]1[C]=C([C])[C]([C])C([C])([C])[C]1;135.1171:[C]1[C]=C([C])[C]([C])C([C])([C])[C]1;147.1161:[C]1[C]=C([C])[C]([C])C([C])([C][C])[C]1;161.1347:[C]1[C]=C([C])[C]([C])C([C])([C][C][C])[C]1;165.0905:[C]([C]C(=[C])[C]OC([C])=O)[C][C][C];175.1482:[C]1[C]=[C][C]C2([C])[C][C][C]C([C])([C])[C]12;259.1663:[C]([C]C(=[C])[C]OC([C])=O)[C]1C([C])=[C][C][C]C1([C])[C][C];261.1809:[C]([C]C(=[C])[C]OC([C])=O)[C]1C([C])=[C][C][C]C1([C])[C][C];273.1824:[C]([C]C(=[C])[C]OC([C])=O)[C]1C([C])=[C][C][C]C1([C])[C][C][C];319.2409:[C]([C]C(=[C][C][O])[C]OC([C])=O)[C]1C([C])=[C][C][C](C([C])([C])[C])[C]1[C];345.2038:[C]([C]C(=[C][C]OC([C])=O)[C]OC([C])=O)[C]1[C]=[C][C][C](C([C])([C])[C])[C]1[C];356.2664:[C]([C]C(=[C][C]O[C][C])[C]O[C][C])[C]1C([C])=[C][C][C]2C([C])([C])[C][C][C]C12[C];357.2695:[C]([C]C(=[C][C]O[C][C])[C]O[C][C])[C]1C([C])=[C][C][C]2C([C])([C])[C][C][C]C12[C];373.2707:[C]([C]C(=[C][C]O[C][C])[C]OC([C])=O)[C]1C([C])=[C][C][C]2C([C])([C])[C][C][C]C12[C] 390.277009696 CNP0173625 C24H38O4 67.0565:[C5H7]+;79.0534:[C6H9-2H]+;93.0702:[C7H11-2H]+;95.0848:[C7H11]+;105.0698:[C8H11-2H]+;107.0855:[C8H11]+;109.1019:[C8H13]+;119.0852:[C9H13-2H]+;122.105:[C9H13]+H+;133.1009:[C10H15-2H]+;135.1171:[C10H15]+;147.1161:[C11H17-2H]+;161.1347:[C12H19-2H]+;165.0905:[C10H14O2-H]+;175.1482:[C13H20-H]+;259.1663:[C17H25O2-2H]+;261.1809:[C17H25O2]+;273.1824:[C18H27O2-2H]+;319.2409:[C20H31O3]+;345.2038:[C21H31O4-2H]+;356.2664:[C24H38O2-2H]+;357.2695:[C24H38O2-H]+;373.2707:[C24H38O3-H]+ UHFFFAOYSA JZUGOKPLKCZOEH 220.28320511808 67.0565_36.3;79.0534_38.1;93.0702_127.1;95.0848_89.9;105.0698_109.0;107.0855_127.1;109.1019_66.3;119.0852_163.5;122.105_42.7;133.1009_99.9;135.1171_44.5;147.1161_76.3;161.1347_43.6;165.0905_40.9;175.1482_79.9;259.1663_49.0;261.1809_40.9;273.1824_69.9;319.2409_48.1;345.2038_47.2;356.2664_263.4;357.2695_38.1;373.2707_40.0 23 44 1076 1076_CNP0173625 0.7387400512862784 0.4646661575792137 InChI=1S/C24H38O4/c1-9-23(7,28-18(4)26)14-11-19-16(2)15-20(27-17(3)25)21-22(5,6)12-10-13-24(19,21)8/h9,19-21H,1-2,10-15H2,3-8H3 808.0;1256.0;1244.0;808.0;796.0;1256.0;1256.0;808.0;1056.0;1244.0;1244.0;1686.0;1044.0;1586.0;843.0;1256.0;1056.0;1256.0;1056.0;1056.0;1244.0;1044.0;1244.0 2 67.0565:[C](=[C])[C]([C])[C];79.0534:[C][C][C]C(=[C])[C];83.0501:[C](=[C])C([C])([C])[O];93.0702:[C](=[C])[C]([C])[C][C][C];95.0848:[C](=[C])[C]([C])[C][C][C];107.0855:[C]1[C][C][C]([C])[C][C]1[C];109.1019:[C]1[C][C][C]([C])[C][C]1[C];119.0852:[C](=[C])[C]([C])[C][C][C][C]=[C];122.105:[C](=[C])[C]([C])[C][C][C][C]=[C];133.1009:[C](=[C])[C]([C])[C][C][C]C(=[C])[C];135.1171:[C](=[C])[C]([C])[C][C][C]C(=[C])[C];137.0969:[C](=[C])C([C])([C][C][C][C]=[C])[O];161.1347:[C]1[C][C]C([C])([C][C]=[C])[C]C1([C])[C];165.0905:C1(=[C])[C][C]([C][C]([C])[C]1)OC([C])=O;175.1482:[C]1[C][C]C([C])([C]([C])[C]=[C])[C]C1([C])[C];259.1663:[C](=[C])C([C])([C][C][C]1C(=[C])[C][C][C]C1([C])[C])OC([C])=O;261.1809:[C]1[C][C]C2([C])[C]([C][C])C(=[C])[C][C]([C]2C1([C])[C])O[C]=O;273.1824:[C](=[C])C([C])([C][C][C]1C(=[C])[C][C][C]C1([C])[C][C])OC([C])=O;319.2409:[C]1[C][C]C2([C])[C]([C][C][C]([C])OC([C])=O)C(=[C])[C][C]([C]2C1([C])[C])[O];345.2038:[C](=[C])C([C])([C][C][C]1C(=[C])[C][C]([C](C([C])([C])[C])[C]1[C])O[C]=O)OC([C])=O;356.2664:[C](=[C])C([C])([C][C][C]1C(=[C])[C][C]([C]2C([C])([C])[C][C][C]C12[C])O[C][C])O[C][C];357.2695:[C](=[C])C([C])([C][C][C]1C(=[C])[C][C]([C]2C([C])([C])[C][C][C]C12[C])O[C][C])O[C][C];373.2707:[C](=[C])C([C])([C][C][C]1C(=[C])[C][C]([C]2C([C])([C])[C][C][C]C12[C])O[C][C])OC([C])=O 390.277009696 CNP0239138 C24H38O4 67.0565:[C5H8-H]+;79.0534:[C6H9-2H]+;83.0501:[C5H8O-H]+;93.0702:[C7H11-2H]+;95.0848:[C7H11]+;107.0855:[C8H13-2H]+;109.1019:[C8H13]+;119.0852:[C9H13-2H]+;122.105:[C9H13]+H+;133.1009:[C10H15-2H]+;135.1171:[C10H15]+;137.0969:[C9H13O]+;161.1347:[C12H19-2H]+;165.0905:[C10H13O2]+;175.1482:[C13H21-2H]+;259.1663:[C17H25O2-2H]+;261.1809:[C17H26O2-H]+;273.1824:[C18H27O2-2H]+;319.2409:[C20H32O3-H]+;345.2038:[C21H31O4-2H]+;356.2664:[C24H38O2-2H]+;357.2695:[C24H38O2-H]+;373.2707:[C24H38O3-H]+ UHFFFAOYSA CFEOXVWJRPHLSF 218.81664525343345 67.0565_36.3;79.0534_38.1;83.0501_45.4;93.0702_127.1;95.0848_89.9;107.0855_127.1;109.1019_66.3;119.0852_163.5;122.105_42.7;133.1009_99.9;135.1171_44.5;137.0969_36.3;161.1347_43.6;165.0905_40.9;175.1482_79.9;259.1663_49.0;261.1809_40.9;273.1824_69.9;319.2409_48.1;345.2038_47.2;356.2664_263.4;357.2695_38.1;373.2707_40.0 23 44 1076 1076_CNP0239138 0.7495595834422777 0.4635297539027819 InChI=1S/C24H38O4/c1-16-9-10-22-23(5,6)12-8-13-24(22,7)20(16)15-21(28-19(4)26)17(2)11-14-27-18(3)25/h9,11,20-22H,8,10,12-15H2,1-7H3 1044.0;1244.0;1244.0;796.0;1244.0;1592.0;1056.0;1244.0;1244.0;1044.0;1044.0;1686.0;1586.0;843.0;1244.0;1044.0;1244.0;1044.0;1244.0;1244.0;1408.0;796.0 2 67.0565:[C][C]=C([C])[C];79.0534:[C][C]=C([C])[C][C];95.0848:[C]([C][C])C([C])([C])[C];105.0698:[C]1[C]=C([C])[C][C]([C])[C]1;107.0855:[C]1[C]=C([C])[C][C]([C])[C]1;109.1019:[C]([C]=[C][C])[C][C]([C])[C];119.0852:[C]1[C]=C([C])[C]([C])[C]([C])[C]1;122.105:[C]1[C]=C([C])[C]([C])[C]([C])[C]1;133.1009:[C]1[C]=C([C])[C]C([C])([C][C])[C]1;135.1171:[C]1[C]=C([C])[C]C([C])([C][C])[C]1;147.1161:[C]1[C]=C([C])[C]C([C])([C][C][C])[C]1;161.1347:[C]([C]=[C])[C]1C([C])([C])[C][C][C][C]1[C];165.0905:[C]([C])[C][C][C](C([C])=[C])OC([C])=O;175.1482:[C]1[C]=[C][C]C2([C])[C][C][C]C([C])([C])[C]12;259.1663:[C]1[C]=C([C])[C]([C][C](C([C])=[C])OC([C])=O)C([C])([C][C])[C]1;261.1809:[C]1[C]=[C][C]([C][C]OC([C])=O)C2([C])[C][C][C]C([C])([C])[C]12;273.1824:[C]1[C]=C([C])[C]([C][C](C([C])=[C])OC([C])=O)C([C])([C][C][C])[C]1;319.2409:[C]1[C]=C([C])[C]([C][C](C([C])=[C][C][O])OC([C])=O)[C]([C])[C]1C([C])([C])[C];345.2038:[C]1[C]=[C][C]([C][C](C([C])=[C][C]OC([C])=O)OC([C])=O)[C]([C])[C]1C([C])([C])[C];356.2664:[C]1[C]=C([C])[C]([C][C](C([C])=[C][C]O[C][C])O[C][C])C2([C])[C][C][C]C([C])([C])[C]12;357.2695:[C]1[C]=C([C])[C]([C][C](C([C])=[C][C]O[C][C])O[C][C])C2([C])[C][C][C]C([C])([C])[C]12;373.2707:[C]1[C]=C([C])[C]([C][C](C([C])=[C][C]O[C][C])OC([C])=O)C2([C])[C][C][C]C([C])([C])[C]12 390.277009696 CNP0127736 C24H38O4 67.0565:[C5H7]+;79.0534:[C6H9-2H]+;95.0848:[C7H13-2H]+;105.0698:[C8H11-2H]+;107.0855:[C8H11]+;109.1019:[C8H13]+;119.0852:[C9H13-2H]+;122.105:[C9H13]+H+;133.1009:[C10H15-2H]+;135.1171:[C10H15]+;147.1161:[C11H17-2H]+;161.1347:[C12H19-2H]+;165.0905:[C10H14O2-H]+;175.1482:[C13H20-H]+;259.1663:[C17H25O2-2H]+;261.1809:[C17H26O2-H]+;273.1824:[C18H27O2-2H]+;319.2409:[C20H31O3]+;345.2038:[C21H31O4-2H]+;356.2664:[C24H38O2-2H]+;357.2695:[C24H38O2-H]+;373.2707:[C24H38O3-H]+ UHFFFAOYSA CSCKDMYBZHVWQZ 218.2814996740223 67.0565_36.3;79.0534_38.1;95.0848_89.9;105.0698_109.0;107.0855_127.1;109.1019_66.3;119.0852_163.5;122.105_42.7;133.1009_99.9;135.1171_44.5;147.1161_76.3;161.1347_43.6;165.0905_40.9;175.1482_79.9;259.1663_49.0;261.1809_40.9;273.1824_69.9;319.2409_48.1;345.2038_47.2;356.2664_263.4;357.2695_38.1;373.2707_40.0 22 44 1076 1076_CNP0127736 0.7360427634668876 0.4566429779294622 InChI=1S/C24H38O4/c1-16(11-14-27-18(3)25)9-10-20-17(2)21(28-19(4)26)15-22-23(5,6)12-8-13-24(20,22)7/h11,20-22H,2,8-10,12-15H2,1,3-7H3 796.0;1244.0;1244.0;808.0;796.0;1244.0;1256.0;1056.0;1056.0;1244.0;1244.0;1044.0;1044.0;1686.0;1586.0;843.0;1256.0;1056.0;1244.0;1056.0;1244.0;1044.0;1244.0 2 67.0565:[C][C]C([C])=[C];79.0534:[C]([C]C([C])=[C])[C];83.0501:[C]([C]=C([C])[C])[O];93.0702:[C]([C]C([C])=[C][C])[C];95.0848:[C]([C]C([C])=[C][C])[C];105.0698:[C]([C]C([C])=[C])[C][C]=[C];107.0855:[C]([C]C([C])=[C])[C][C]=[C];109.1019:[C]1[C][C][C]([C])[C][C]1[C];119.0852:[C]([C]C([C])=[C][C])[C][C]=[C];122.105:[C]([C]C([C])=[C][C])[C][C]=[C];135.1171:[C]1[C][C]C([C])([C])[C]C1([C])[C];137.0969:[C]([C]C([C])=[C][C][O])[C][C]=[C];161.1347:[C]1[C][C]C([C])([C][C]=[C])[C]C1([C])[C];165.0905:[C]([C][C]=[C][C]OC([C])=O)[C][C]=[C];175.1482:[C]1[C][C]C([C])([C]([C])[C]=[C])[C]C1([C])[C];259.1663:[C]([C]C([C])=[C])[C]1C(=[C])[C]([C][C]C1([C])[C][C])OC([C])=O;261.1809:[C]([C])[C]1C(=[C])[C]([C][C]2C([C])([C])[C][C][C]C12[C])O[C]=O;273.1824:[C]([C]C([C])=[C])[C]1C(=[C])[C]([C][C]C1([C])[C][C][C])OC([C])=O;319.2409:[C]([C]C([C])=[C][C][O])[C]1C(=[C])[C]([C][C](C([C])([C])[C])[C]1[C])OC([C])=O;345.2038:[C]([C][C]=[C][C]OC([C])=O)[C]1C(=[C])[C]([C][C](C([C])([C])[C])[C]1[C])OC([C])=O;356.2664:[C]([C]C([C])=[C][C]O[C][C])[C]1C(=[C])[C]([C][C]2C([C])([C])[C][C][C]C12[C])O[C][C];357.2695:[C]([C]C([C])=[C][C]O[C][C])[C]1C(=[C])[C]([C][C]2C([C])([C])[C][C][C]C12[C])O[C][C];373.2707:[C]([C]C([C])=[C][C]O[C][C])[C]1C(=[C])[C]([C][C]2C([C])([C])[C][C][C]C12[C])OC([C])=O 390.277009696 CNP0109640 C24H38O4 67.0565:[C5H8-H]+;79.0534:[C6H9-2H]+;83.0501:[C5H8O-H]+;93.0702:[C7H11-2H]+;95.0848:[C7H11]+;105.0698:[C8H11-2H]+;107.0855:[C8H11]+;109.1019:[C8H13]+;119.0852:[C9H13-2H]+;122.105:[C9H13]+H+;135.1171:[C10H17-2H]+;137.0969:[C9H13O]+;161.1347:[C12H19-2H]+;165.0905:[C10H13O2]+;175.1482:[C13H21-2H]+;259.1663:[C17H25O2-2H]+;261.1809:[C17H26O2-H]+;273.1824:[C18H27O2-2H]+;319.2409:[C20H31O3]+;345.2038:[C21H31O4-2H]+;356.2664:[C24H38O2-2H]+;357.2695:[C24H38O2-H]+;373.2707:[C24H38O3-H]+ UHFFFAOYSA KNTOFVMVMOOLLQ 215.0384375518645 67.0565_36.3;79.0534_38.1;83.0501_45.4;93.0702_127.1;95.0848_89.9;105.0698_109.0;107.0855_127.1;109.1019_66.3;119.0852_163.5;122.105_42.7;135.1171_44.5;137.0969_36.3;161.1347_43.6;165.0905_40.9;175.1482_79.9;259.1663_49.0;261.1809_40.9;273.1824_69.9;319.2409_48.1;345.2038_47.2;356.2664_263.4;357.2695_38.1;373.2707_40.0 23 44 1076 1076_CNP0109640 0.739315443041032 0.4552232036902046 InChI=1S/C24H38O4/c1-16(11-14-27-18(3)25)9-10-20-17(2)21(28-19(4)26)15-22-23(5,6)12-8-13-24(20,22)7/h11,21-22H,8-10,12-15H2,1-7H3 796.0;1408.0;1244.0;808.0;796.0;1244.0;1408.0;1308.0;1056.0;1244.0;1244.0;1044.0;1044.0;1686.0;1586.0;843.0;1256.0;1056.0;1408.0;1056.0;1244.0;1044.0;1244.0 2 67.0565:[C][C]C([C])=[C];79.0534:[C]([C]C([C])=[C])[C];83.0501:[C]([C]=C([C])[C])[O];93.0702:[C]([C][C][C])[C]=[C][C];95.0848:[C]([C][C][C])[C]=[C][C];105.0698:[C]([C]C([C])=[C])[C]=[C][C];107.0855:[C]([C]C([C])=[C])[C]=[C][C];109.1019:[C]1[C][C][C]([C])[C][C]1[C];119.0852:[C]([C]C([C])=[C][C])[C]=[C][C];122.105:[C]([C]C([C])=[C][C])[C]=[C][C];135.1171:[C]1[C][C]C([C])([C])[C]C1([C])[C];137.0969:[C]([C]C([C])=[C][C][O])[C]=[C][C];161.1347:[C]1[C][C]C([C])([C]=[C][C])[C]C1([C])[C];165.0905:[C]([C][C]=[C][C]OC([C])=O)[C]=[C][C];175.1482:[C]1[C][C]C([C])(C([C])=[C][C])[C]C1([C])[C];259.1663:[C]([C]C([C])=[C])C1=C([C])[C]([C][C]C1([C])[C][C])OC([C])=O;261.1809:[C]([C])C1=[C][C]([C][C]2C([C])([C])[C][C][C]C12[C])OC([C])=O;273.1824:[C]([C]C([C])=[C])C1=C([C])[C]([C][C]C1([C])[C][C][C])OC([C])=O;319.2409:[C]([C]C([C])=[C][C][O])C1=C([C])[C]([C][C](C([C])([C])[C])[C]1[C])OC([C])=O;345.2038:[C]([C][C]=[C][C]OC([C])=O)C1=C([C])[C]([C][C](C([C])([C])[C])[C]1[C])OC([C])=O;356.2664:[C]([C]C([C])=[C][C]O[C][C])C1=C([C])[C]([C][C]2C([C])([C])[C][C][C]C12[C])O[C][C];357.2695:[C]([C]C([C])=[C][C]O[C][C])C1=C([C])[C]([C][C]2C([C])([C])[C][C][C]C12[C])O[C][C];373.2707:[C]([C]C([C])=[C][C]O[C][C])C1=C([C])[C]([C][C]2C([C])([C])[C][C][C]C12[C])OC([C])=O 390.277009696 CNP0275583 C24H38O4 67.0565:[C5H8-H]+;79.0534:[C6H8-H]+;83.0501:[C5H8O-H]+;93.0702:[C7H10-H]+;95.0848:[C7H10]+H+;105.0698:[C8H11-2H]+;107.0855:[C8H11]+;109.1019:[C8H13]+;119.0852:[C9H13-2H]+;122.105:[C9H13]+H+;135.1171:[C10H16-H]+;137.0969:[C9H13O]+;161.1347:[C12H19-2H]+;165.0905:[C10H13O2]+;175.1482:[C13H21-2H]+;259.1663:[C17H25O2-2H]+;261.1809:[C17H26O2-H]+;273.1824:[C18H27O2-2H]+;319.2409:[C20H31O3]+;345.2038:[C21H31O4-2H]+;356.2664:[C24H38O2-2H]+;357.2695:[C24H38O2-H]+;373.2707:[C24H38O3-H]+ UHFFFAOYSA ICEGYOHHBVYDCW 214.36984951078543 67.0565_36.3;79.0534_38.1;83.0501_45.4;93.0702_127.1;95.0848_89.9;105.0698_109.0;107.0855_127.1;109.1019_66.3;119.0852_163.5;122.105_42.7;135.1171_44.5;137.0969_36.3;161.1347_43.6;165.0905_40.9;175.1482_79.9;259.1663_49.0;261.1809_40.9;273.1824_69.9;319.2409_48.1;345.2038_47.2;356.2664_263.4;357.2695_38.1;373.2707_40.0 23 44 1076 1076_CNP0275583 0.7344433896038703 0.4392256166031368 InChI=1S/C24H38O4/c1-17(12-15-27-18(2)25)8-10-21-20(16-28-19(3)26)9-11-22-23(4,5)13-7-14-24(21,22)6/h9,12,21-22H,7-8,10-11,13-16H2,1-6H3 796.0;1244.0;1244.0;808.0;796.0;1244.0;1256.0;1056.0;1056.0;1244.0;1244.0;1686.0;1044.0;1586.0;843.0;1144.0;1244.0;1539.0;1244.0;1044.0;796.0 2 67.0565:[C][C]C([C])=[C];79.0534:[C]([C]C([C])=[C])[C];83.0501:[C]([C]=C([C])[C])[O];93.0702:[C]([C]C([C])=[C][C])[C];95.0848:[C]([C]C([C])=[C][C])[C];107.0855:[C]1[C][C][C]([C])[C][C]1[C];109.1019:[C]1[C][C][C]([C])[C][C]1[C];122.105:[C]1[C][C][C]([C])[C]([C])[C]1[C];135.1171:[C]1[C][C]C([C])([C])[C]C1([C])[C];137.0969:[C]([C]C([C])=[C][C]O[C][C])[C];161.1347:[C]([C]=[C])[C]1C([C])([C])[C][C][C][C]1[C];165.0905:[C]1[C]=C([C]OC([C])=O)[C][C]([C])[C]1;175.1482:[C]1[C]=[C][C]C2([C])[C][C][C]C([C])([C])[C]12;259.1663:[C]([C]C([C])=[C])[C]1C(=[C][C][C]C1([C])[C][C])[C]OC([C])=O;261.1809:[C]([C])[C]1C(=[C][C][C]2C([C])([C])[C][C][C]C12[C])[C]O[C]=O;273.1824:[C]([C]C([C])=[C])[C]1C(=[C][C][C]C1([C])[C][C][C])[C]OC([C])=O;319.2409:[C]([C]C([C])=[C][C][O])[C]1C(=[C][C][C](C([C])([C])[C])[C]1[C])[C]OC([C])=O;345.2038:[C]([C][C]=[C][C]OC([C])=O)[C]1C(=[C][C][C](C([C])([C])[C])[C]1[C])[C]OC([C])=O;356.2664:[C]([C]C([C])=[C][C]O[C][C])[C]1C(=[C][C][C]2C([C])([C])[C][C][C]C12[C])[C]O[C][C];357.2695:[C]([C]C([C])=[C][C]O[C][C])[C]1C(=[C][C][C]2C([C])([C])[C][C][C]C12[C])[C]O[C][C];373.2707:[C]([C]C([C])=[C][C]O[C][C])[C]1C(=[C][C][C]2C([C])([C])[C][C][C]C12[C])[C]OC([C])=O 390.277009696 CNP0257931 C24H38O4 67.0565:[C5H8-H]+;79.0534:[C6H9-2H]+;83.0501:[C5H8O-H]+;93.0702:[C7H11-2H]+;95.0848:[C7H11]+;107.0855:[C8H13-2H]+;109.1019:[C8H13]+;122.105:[C9H15-H]+;135.1171:[C10H17-2H]+;137.0969:[C9H14O-H]+;161.1347:[C12H19-2H]+;165.0905:[C10H13O2]+;175.1482:[C13H20-H]+;259.1663:[C17H25O2-2H]+;261.1809:[C17H26O2-H]+;273.1824:[C18H27O2-2H]+;319.2409:[C20H31O3]+;345.2038:[C21H31O4-2H]+;356.2664:[C24H38O2-2H]+;357.2695:[C24H38O2-H]+;373.2707:[C24H38O3-H]+ UHFFFAOYSA QPYLYLAKASJIHJ 206.83640150420223 67.0565_36.3;79.0534_38.1;83.0501_45.4;93.0702_127.1;95.0848_89.9;107.0855_127.1;109.1019_66.3;122.105_42.7;135.1171_44.5;137.0969_36.3;161.1347_43.6;165.0905_40.9;175.1482_79.9;259.1663_49.0;261.1809_40.9;273.1824_69.9;319.2409_48.1;345.2038_47.2;356.2664_263.4;357.2695_38.1;373.2707_40.0 21 44 1076 1076_CNP0257931 0.7282425482795403 0.4258915613151834 InChI=1S/C24H38O4/c1-6-8-19(25)28-22-15(3)12-17-16(4)13-26-24(5)10-7-9-14(2)11-18-21(22)20(17)23(24)27-18/h9,15-18,20-23H,6-8,10-13H2,1-5H3 796.0;1504.0;1256.0;796.0;1392.0;1244.0;1504.0;360.0;1404.0;796.0;1504.0;1640.0;1404.0;1540.0;820.0;1416.0;1392.0 2 67.0565:[C]([C])=C([C])[C];79.0534:C([C])(=[C])[C][C][C];83.0501:[C]1([C])[C][C][C]O1;93.0702:[C]([C])=C([C])[C][C][C];95.0848:[C]([C])=C([C])[C][C][C];107.0855:[C]([C][C])=C([C])[C][C][C];109.1019:[C]([C][C][C][C])=C([C])[C];122.105:[C]([C][C][C]([C])[C])=C([C])[C];137.0969:[C]([C])=C([C])[C][C]1[C][C][C]O1;259.1663:[C]=1[C][C]C2([C])[C]3[C]([C][C]([C])[C]O2)[C]([C]([C]C1[C])O3)[C];261.1809:[C]=1[C][C]C2([C])[C]3[C]([C]([C])[C]([C])[C]O2)[C][C]([C]C1[C])O3;273.1824:[C]=1[C][C]C2([C])[C]3[C]([C]([C][C][C])[C]([C])[C]O2)[C][C]([C][C]1)O3;319.2409:[C]=1[C][C]C2([C])[C]3[C]4[C]([C][C]([C])[C]([C]4[C]([C]C1[C])O3)[O])[C]([C])[C]O2;345.2038:[C]=1[C][C]C2([C])[C]3[C]4[C]([C][C]([C])[C]([C]4[C]([C][C]1)O3)OC([C])=O)[C]([C])[C]O2;356.2664:[C]([C])[C]C(=O)O[C]1[C]([C])[C][C]([C]([C])[C])[C]2[C]1[C][C]C([C])=[C][C][C][C]([C])[C]2;357.2695:[C]([C])[C]C(=O)O[C]1[C]([C])[C][C]([C]([C])[C])[C]2[C]1[C][C]C([C])=[C][C][C][C]([C])[C]2;373.2707:[C]([C])[C]C(=O)O[C]1[C]([C])[C][C]([C]([C])[C])[C]2[C]1[C]3[C]C([C])=[C][C][C][C]([C])[C]2O3 390.277009696 CNP0209450 C24H38O4 67.0565:[C5H8-H]+;79.0534:[C6H8-H]+;83.0501:[C5H6O]+H+;93.0702:[C7H10-H]+;95.0848:[C7H10]+H+;107.0855:[C8H12-H]+;109.1019:[C8H13]+;122.105:[C9H14]+;137.0969:[C9H12O]+H+;259.1663:[C17H25O2-2H]+;261.1809:[C17H26O2-H]+;273.1824:[C18H27O2-2H]+;319.2409:[C20H31O3]+;345.2038:[C21H30O4-H]+;356.2664:[C24H38O2-2H]+;357.2695:[C24H38O2-H]+;373.2707:[C24H38O3-H]+ UHFFFAOYSA GRBBMLGQMUNLFS 200.5572412982293 67.0565_36.3;79.0534_38.1;83.0501_45.4;93.0702_127.1;95.0848_89.9;107.0855_127.1;109.1019_66.3;122.105_42.7;137.0969_36.3;259.1663_49.0;261.1809_40.9;273.1824_69.9;319.2409_48.1;345.2038_47.2;356.2664_263.4;357.2695_38.1;373.2707_40.0 17 44 1076 1076_CNP0209450 0.7118232946174864 0.4224288672123207 InChI=1S/C24H38O4/c1-14(25)27-13-18-21-16-8-9-19-22(3,4)10-7-11-23(19,5)17(16)12-20(24(18,21)6)28-15(2)26/h16-21H,7-13H2,1-6H3 1056.0;1244.0;1044.0;1056.0;1244.0;1492.0;1392.0;1056.0;1244.0;1244.0;1686.0;1044.0;1586.0;843.0;1144.0;1244.0;1244.0;1044.0;1244.0 2 67.0565:[C]1([C])[C][C]1[C];83.0501:[C]1([C][O])[C][C]1[C];93.0702:[C]1[C][C][C][C]([C])[C]1;95.0848:[C]1[C][C][C][C]([C])[C]1;107.0855:[C]1[C][C][C]([C])[C][C]1[C];109.1019:[C]1[C][C][C]([C])[C][C]1[C];122.105:[C]1[C][C][C]([C])[C]([C])[C]1[C];135.1171:[C]([C])[C]1[C]([C])[C][C][C][C]1[C];161.1347:[C]1[C][C][C]C2([C])[C][C][C][C]([C])[C]12;165.0905:C([C])(=O)O[C]1[C][C][C][C]2[C]C12[C];175.1482:[C]1[C][C][C]([C])C2([C])[C][C][C][C]([C])[C]12;259.1663:[C]1[C][C]2[C]([C][C](C3([C])[C][C]23)OC([C])=O)C([C])([C][C])[C]1;261.1809:[C]1[C][C]2[C]([C][C](C3([C])[C][C]23)OC([C])=O)C([C])([C][C])[C]1;273.1824:[C]1[C][C]2[C]([C][C](C3([C])[C][C]23)OC([C])=O)C([C])([C][C][C])[C]1;319.2409:[C]1[C][C]2[C]([C][C](C3([C])[C]([C][O])[C]23)OC([C])=O)[C]([C])[C]1C([C])([C])[C];345.2038:[C]1[C][C]C([C])([C]2[C][C](C3([C])[C]([C]O[C]=O)[C]3[C]2)OC([C])=O)[C]C1([C])[C];356.2664:[C]1[C][C]2[C]([C][C](C3([C])[C]([C]O[C][C])[C]23)O[C][C])C4([C])[C][C][C]C([C])([C])[C]14;357.2695:[C]1[C][C]2[C]([C][C](C3([C])[C]([C]O[C][C])[C]23)O[C][C])C4([C])[C][C][C]C([C])([C])[C]14;373.2707:[C]1[C][C]2[C]([C][C](C3([C])[C]([C]O[C][C])[C]23)OC([C])=O)C4([C])[C][C][C]C([C])([C])[C]14 390.277009696 CNP0271766 C24H38O4 67.0565:[C5H7]+;83.0501:[C5H7O]+;93.0702:[C7H10-H]+;95.0848:[C7H10]+H+;107.0855:[C8H13-2H]+;109.1019:[C8H13]+;122.105:[C9H15-H]+;135.1171:[C10H17-2H]+;161.1347:[C12H19-2H]+;165.0905:[C10H13O2]+;175.1482:[C13H21-2H]+;259.1663:[C17H25O2-2H]+;261.1809:[C17H25O2]+;273.1824:[C18H27O2-2H]+;319.2409:[C20H31O3]+;345.2038:[C21H31O4-2H]+;356.2664:[C24H38O2-2H]+;357.2695:[C24H38O2-H]+;373.2707:[C24H38O3-H]+ UHFFFAOYSA DUQGTHMKPLWCMC 198.92661876467815 67.0565_36.3;83.0501_45.4;93.0702_127.1;95.0848_89.9;107.0855_127.1;109.1019_66.3;122.105_42.7;135.1171_44.5;161.1347_43.6;165.0905_40.9;175.1482_79.9;259.1663_49.0;261.1809_40.9;273.1824_69.9;319.2409_48.1;345.2038_47.2;356.2664_263.4;357.2695_38.1;373.2707_40.0 19 44 1076 1076_CNP0271766 0.7304680943459144 0.4124627342717584 InChI=1S/C24H38O4/c1-16(2)9-8-10-18(4)22-13-11-17(3)12-14-23(27-20(6)25)19(5)15-24(22)28-21(7)26/h9,12,15,18,22-24H,8,10-11,13-14H2,1-7H3 796.0;1244.0;808.0;1056.0;1244.0;1056.0;796.0;1244.0;1256.0;1056.0;1044.0;1686.0;1586.0;843.0;1256.0;1056.0;1256.0;1056.0;1056.0;796.0;1244.0;1244.0 2 67.0565:[C][C]=C([C])[C];79.0534:[C]([C]C([C])=[C])[C];83.0501:C([C])(=[C])[C]([C])[O];93.0702:[C]([C]C([C])=[C][C])[C];95.0848:[C]([C][C][C][C])=[C][C];105.0698:[C]([C]=[C][C])[C]C([C])=[C];107.0855:[C]([C]=[C][C])[C]C([C])=[C];109.1019:[C]([C][C][C]([C])[C])=[C][C];119.0852:[C]([C]=C([C])[C])[C]C([C])=[C];122.105:[C]([C]=C([C])[C])[C]C([C])=[C];133.1009:[C][C]C([C])=[C][C][C]C([C])=[C];135.1171:[C][C]C([C])=[C][C][C]C([C])=[C];137.0969:[C]([C]=C([C])[C])[C](C([C])=[C])[O];165.0905:[C]([C]=[C][C])[C](C([C])=[C])OC([C])=O;167.0334:[C](=[C][C]OC([C])=O)[C]OC([C])=O;175.1482:[C]([C][C][C]([C])[C][C][C]C([C])=[C])=[C][C];261.1809:[C]1[C]C([C])=[C][C][C]C([C])=[C][C]([C]1[C]([C])[C])OC([C])=O;319.2409:[C]([C][C][C]([C])[C][C]([C]=C([C])[C]([C][C]=[C][C])[O])OC([C])=O)=C([C])[C];345.2038:[C]([C][C][C]([C])[C][C]([C]=C([C])[C]([C][C]=[C][C])OC([C])=O)OC([C])=O)=[C][C];356.2664:[C]([C][C][C]([C])[C]1[C][C]C([C])=[C][C][C](C([C])=[C][C]1O[C][C])O[C][C])=C([C])[C];357.2695:[C]([C][C][C]([C])[C]1[C][C]C([C])=[C][C][C](C([C])=[C][C]1O[C][C])O[C][C])=C([C])[C];373.2707:[C]([C][C][C]([C])[C]1[C][C]C([C])=[C][C][C](C([C])=[C][C]1OC([C])=O)O[C][C])=C([C])[C] 390.277009696 CNP0139703 C24H38O4 67.0565:[C5H8-H]+;79.0534:[C6H9-2H]+;83.0501:[C5H7O]+;93.0702:[C7H11-2H]+;95.0848:[C7H12-H]+;105.0698:[C8H11-2H]+;107.0855:[C8H11]+;109.1019:[C8H13]+;119.0852:[C9H13-2H]+;122.105:[C9H13]+H+;133.1009:[C10H15-2H]+;135.1171:[C10H15]+;137.0969:[C9H13O]+;165.0905:[C10H14O2-H]+;167.0334:[C8H9O4-2H]+;175.1482:[C13H21-2H]+;261.1809:[C17H26O2-H]+;319.2409:[C20H31O3]+;345.2038:[C21H31O4-2H]+;356.2664:[C24H38O2-2H]+;357.2695:[C24H38O2-H]+;373.2707:[C24H38O3-H]+ UHFFFAOYSA QGVMKACPIGCZFU 194.2334519811002 67.0565_36.3;79.0534_38.1;83.0501_45.4;93.0702_127.1;95.0848_89.9;105.0698_109.0;107.0855_127.1;109.1019_66.3;119.0852_163.5;122.105_42.7;133.1009_99.9;135.1171_44.5;137.0969_36.3;165.0905_40.9;167.0334_38.1;175.1482_79.9;261.1809_40.9;319.2409_48.1;345.2038_47.2;356.2664_263.4;357.2695_38.1;373.2707_40.0 22 44 1076 1076_CNP0139703 0.7069885609643887 0.4106881970524296 InChI=1S/C24H38O4/c1-17(12-16-27-19(3)25)11-15-24(28-20(4)26)18(2)9-10-21-22(5,6)13-8-14-23(21,24)7/h12,21H,2,8-11,13-16H2,1,3-7H3 796.0;1244.0;808.0;796.0;1244.0;1492.0;1392.0;1056.0;1244.0;1244.0;1686.0;1044.0;1586.0;843.0;1144.0;1244.0;1244.0;1044.0 2 67.0565:[C][C]C([C])=[C];83.0501:[C]([C]=C([C])[C])[O];93.0702:[C]([C][C]=[C])[C][C][C];95.0848:[C]([C][C]=[C])[C][C][C];107.0855:[C]1[C][C][C]([C])[C][C]1[C];109.1019:[C]1[C][C][C]([C])[C][C]1[C];122.105:[C]1[C][C][C]([C])[C]([C])[C]1[C];135.1171:[C]([C])[C]1[C]([C])[C][C][C][C]1[C];161.1347:[C]([C][C]=[C])[C]1[C]([C])[C][C][C][C]1[C];165.0905:[C]([C]C([C])=[C])[C]([C]=[C])OC([C])=O;259.1663:[C]1[C]C(=[C])C([C][C]C([C])=[C])(C([C])([C][C])[C]1)OC([C])=O;261.1809:[C]1[C]C(=[C])C([C][C])(C2([C])[C][C][C]C([C])([C])[C]12)O[C]=O;273.1824:[C]1[C]C(=[C])C([C][C]C([C])=[C])(C([C])([C][C][C])[C]1)OC([C])=O;319.2409:[C]1[C]C(=[C])C([C][C]C([C])=[C][C][O])([C]([C])[C]1C([C])([C])[C])OC([C])=O;345.2038:[C]1[C][C]C([C])([C]C1([C])[C])C([C][C][C]=[C][C]OC([C])=O)([C]=[C])OC([C])=O;356.2664:[C]1[C]C(=[C])C([C][C]C([C])=[C][C]O[C][C])(C2([C])[C][C][C]C([C])([C])[C]12)O[C][C];357.2695:[C]1[C]C(=[C])C([C][C]C([C])=[C][C]O[C][C])(C2([C])[C][C][C]C([C])([C])[C]12)O[C][C];373.2707:[C]1[C]C(=[C])C([C][C]C([C])=[C][C]O[C][C])(C2([C])[C][C][C]C([C])([C])[C]12)OC([C])=O 390.277009696 CNP0329421 C24H38O4 67.0565:[C5H8-H]+;83.0501:[C5H8O-H]+;93.0702:[C7H10-H]+;95.0848:[C7H10]+H+;107.0855:[C8H13-2H]+;109.1019:[C8H13]+;122.105:[C9H15-H]+;135.1171:[C10H17-2H]+;161.1347:[C12H19-2H]+;165.0905:[C10H13O2]+;259.1663:[C17H25O2-2H]+;261.1809:[C17H26O2-H]+;273.1824:[C18H27O2-2H]+;319.2409:[C20H31O3]+;345.2038:[C21H31O4-2H]+;356.2664:[C24H38O2-2H]+;357.2695:[C24H38O2-H]+;373.2707:[C24H38O3-H]+ UHFFFAOYSA CAIRVHBKMWUDFY 193.39780196683228 67.0565_36.3;83.0501_45.4;93.0702_127.1;95.0848_89.9;107.0855_127.1;109.1019_66.3;122.105_42.7;135.1171_44.5;161.1347_43.6;165.0905_40.9;259.1663_49.0;261.1809_40.9;273.1824_69.9;319.2409_48.1;345.2038_47.2;356.2664_263.4;357.2695_38.1;373.2707_40.0 18 44 1076 1076_CNP0329421 0.7152366092186855 0.3940254270270559 InChI=1S/C24H38O4/c1-19(2)10-7-11-20(3)12-8-13-21(4)14-9-15-24(18-28-23(6)26)16-17-27-22(5)25/h12,14,16-19H,7-11,13,15H2,1-6H3 796.0;808.0;1160.0;708.0;808.0;1160.0;796.0;1191.0;796.0;696.0;1686.0;1586.0;843.0;696.0;796.0;796.0;796.0 2 67.0565:[C]([C])C([C])=[C];79.0534:[C][C][C]C([C])=[C];93.0702:[C][C][C]C([C])=[C][C];95.0848:[C]([C])C([C])=[C][C][C];107.0855:[C]([C][C]C([C])=[C])=[C][C];109.1019:[C]([C][C]C([C])=[C])=[C][C];122.105:[C]([C][C]C([C])=[C])=C([C])[C];135.1171:[C]([C])C([C])=[C][C][C]C([C])=[C];165.0905:[C]([C][C][C]=[C]OC([C])=O)=C([C])[C];167.0334:[C](=[C]C([C])=[C]OC([C])=O)O[C]=O;259.1663:[C]([C][C]C([C])=[C][C][C]C([C]=[C])=[C]OC([C])=O)=C([C])[C];261.1809:[C]([C][C]C([C])=[C][C][C]C([C]=[C])=[C]OC([C])=O)=C([C])[C];273.1824:[C]([C])C([C])=[C][C][C]C([C])=[C][C][C]C([C]=[C])=[C]OC([C])=O;319.2409:[C]([C])C([C])=[C][C][C]C([C])=[C][C][C]C([C]=[C]O[C][C])=[C]OC([C])=O;356.2664:[C]([C][C]C([C])=[C][C][C]C([C])=[C][C][C]C([C]=[C]O[C][C])=[C]O[C][C])[C]([C])[C];357.2695:[C]([C][C]C([C])=[C][C][C]C([C])=[C][C][C]C([C]=[C]O[C][C])=[C]O[C][C])[C]([C])[C];373.2707:[C]([C][C]C([C])=[C][C][C]C([C])=[C][C][C]C([C]=[C]O[C][C])=[C]OC([C])=O)[C]([C])[C] 390.277009696 CNP0127703 C24H38O4 67.0565:[C5H8-H]+;79.0534:[C6H9-2H]+;93.0702:[C7H11-2H]+;95.0848:[C7H12-H]+;107.0855:[C8H12-H]+;109.1019:[C8H12]+H+;122.105:[C9H14]+;135.1171:[C10H16-H]+;165.0905:[C10H14O2-H]+;167.0334:[C8H8O4-H]+;259.1663:[C17H24O2-H]+;261.1809:[C17H24O2]+H+;273.1824:[C18H26O2-H]+;319.2409:[C20H29O3+H]+H+;356.2664:[C24H38O2-2H]+;357.2695:[C24H38O2-H]+;373.2707:[C24H38O3-H]+ UHFFFAOYSA RONBKDYTIJQQGC 185.55111165356112 67.0565_36.3;79.0534_38.1;93.0702_127.1;95.0848_89.9;107.0855_127.1;109.1019_66.3;122.105_42.7;135.1171_44.5;165.0905_40.9;167.0334_38.1;259.1663_49.0;261.1809_40.9;273.1824_69.9;319.2409_48.1;356.2664_263.4;357.2695_38.1;373.2707_40.0 17 44 1076 1076_CNP0127703 0.6862428924445982 0.3895331150557505 InChI=1S/C24H38O4/c1-15(2)10-11-18-14-24(22(27)28-9,13-12-16(3)4)21(26)19(23(18,7)8)20(25)17(5)6/h10,12,17-19H,11,13-14H2,1-9H3 1044.0;1244.0;796.0;796.0;1156.0;1244.0;348.0;796.0;1244.0;1044.0;1686.0;1586.0;843.0;1144.0;1244.0;1244.0;1244.0;1244.0 2 67.0565:[C]([C]=[C][C])[C];79.0534:[C]([C]=[C][C])[C][C];83.0501:[C]([C])([C])C([C])=O;93.0702:[C]([C]=C([C])[C])[C][C];95.0848:[C]([C]=C([C])[C])[C][C];107.0855:[C]([C]=[C][C])[C][C]([C])[C];109.1019:[C]([C]=[C][C])[C][C]([C])[C];122.105:[C]([C]=[C][C])[C]([C])[C]([C])[C];135.1171:[C]([C]=C([C])[C])[C]C([C])([C])[C];137.0969:[C]([C])([C])C([C]C([C])([C])[C])=O;165.0905:[C]([C])([C])C([C]([C]=O)C([C])([C])[C])=O;175.1482:[C]([C]=C([C])[C])[C][C][C][C][C]=C([C])[C];261.1809:[C]([C]=C([C])[C])[C]1[C][C]C([C])([C])[C](C([C]([C])[C])=O)C1=O;273.1824:[C]([C]=C([C])[C])[C]([C]C([C][C]=C([C])[C])([C]=O)[C]=O)[C]([C])[C];319.2409:[C]([C]=C([C])[C])[C]1[C]C([C][C]=C([C])[C])(C([C]C1([C])[C])=O)C(=O)O[C];356.2664:[C]([C]=C([C])[C])[C]1[C]C([C][C]=C([C])[C])([C][C]([C][C]([C])[C])C1([C])[C])C(=O)O[C];357.2695:[C]([C]=C([C])[C])[C]1[C]C([C][C]=C([C])[C])([C][C]([C][C]([C])[C])C1([C])[C])C(=O)O[C];373.2707:[C]([C]=C([C])[C])[C]1[C]C([C][C]=C([C])[C])(C([C]([C][C]([C])[C])C1([C])[C])=O)C(=O)O[C] 390.277009696 CNP0104340 C24H38O4 67.0565:[C5H7]+;79.0534:[C6H9-2H]+;83.0501:[C5H8O-H]+;93.0702:[C7H11-2H]+;95.0848:[C7H12-H]+;107.0855:[C8H13-2H]+;109.1019:[C8H13]+;122.105:[C9H15-H]+;135.1171:[C10H17-2H]+;137.0969:[C9H15O-2H]+;165.0905:[C10H15O2-2H]+;175.1482:[C13H21-2H]+;261.1809:[C17H26O2-H]+;273.1824:[C18H26O2-H]+;319.2409:[C20H31O3]+;356.2664:[C24H38O2-2H]+;357.2695:[C24H38O2-H]+;373.2707:[C24H38O3-H]+ UHFFFAOYSA PUEQVSOMWQRMBH 183.43563020745364 67.0565_36.3;79.0534_38.1;83.0501_45.4;93.0702_127.1;95.0848_89.9;107.0855_127.1;109.1019_66.3;122.105_42.7;135.1171_44.5;137.0969_36.3;165.0905_40.9;175.1482_79.9;261.1809_40.9;273.1824_69.9;319.2409_48.1;356.2664_263.4;357.2695_38.1;373.2707_40.0 18 44 1076 1076_CNP0104340 0.70721698045672 0.3888571231551699 InChI=1S/C24H38O4/c1-19(2)10-7-11-20(3)12-8-13-21(4)14-9-15-24(18-28-23(6)26)16-17-27-22(5)25/h10,12,14,16H,7-9,11,13,15,17-18H2,1-6H3 796.0;1160.0;796.0;1160.0;1160.0;796.0;1091.0;796.0;696.0;1686.0;1586.0;843.0;448.0;796.0;1160.0;1160.0;796.0;796.0 2 67.0565:[C]([C])C([C])=[C];79.0534:[C][C][C]C([C])=[C];93.0702:[C][C][C]C([C])=[C][C];95.0848:[C]([C])C([C])=[C][C][C];107.0855:[C]([C][C]C([C])=[C])=[C][C];109.1019:[C]([C][C]C([C])=[C])=[C][C];122.105:[C]([C][C]C([C])=[C])=C([C])[C];135.1171:[C]([C])C([C])=[C][C][C]C([C])=[C];147.1161:[C][C][C]C([C])=[C][C][C]C([C])=[C];161.1347:[C][C][C]C([C])=[C][C][C]C([C])=[C][C];165.0905:[C]([C][C]C(=[C])[C]OC([C])=O)=[C][C];175.1482:[C]([C][C]C([C])=[C][C][C]C([C])=[C])=[C][C];261.1809:[C]([C])C([C])=[C][C][C]C([C])=[C][C][C]C(=[C])[C]OC([C])=O;273.1824:[C][C][C]C([C])=[C][C][C]C([C])=[C][C][C]C(=[C])[C]OC([C])=O;319.2409:[C]([C])C([C])=[C][C][C]C([C])=[C][C][C]C(=[C][C]O[C][C])[C]OC([C])=O;356.2664:[C]([C][C]C([C])=[C][C][C]C([C])=[C][C][C]C(=[C][C]O[C][C])[C]O[C][C])=C([C])[C];357.2695:[C]([C][C]C([C])=[C][C][C]C([C])=[C][C][C]C(=[C][C]O[C][C])[C]O[C][C])=C([C])[C];373.2707:[C]([C][C]C([C])=[C][C][C]C([C])=[C][C][C]C(=[C][C]O[C][C])[C]OC([C])=O)=C([C])[C] 390.277009696 CNP0366061 C24H38O4 67.0565:[C5H8-H]+;79.0534:[C6H9-2H]+;93.0702:[C7H11-2H]+;95.0848:[C7H12-H]+;107.0855:[C8H12-H]+;109.1019:[C8H12]+H+;122.105:[C9H15-H]+;135.1171:[C10H16-H]+;147.1161:[C11H17-2H]+;161.1347:[C12H19-2H]+;165.0905:[C10H14O2-H]+;175.1482:[C13H20-H]+;261.1809:[C17H26O2-H]+;273.1824:[C18H27O2-2H]+;319.2409:[C20H31O3]+;356.2664:[C24H38O2-2H]+;357.2695:[C24H38O2-H]+;373.2707:[C24H38O3-H]+ UHFFFAOYSA BXHWJMFMIATBQR 183.1172978359417 67.0565_36.3;79.0534_38.1;93.0702_127.1;95.0848_89.9;107.0855_127.1;109.1019_66.3;122.105_42.7;135.1171_44.5;147.1161_76.3;161.1347_43.6;165.0905_40.9;175.1482_79.9;261.1809_40.9;273.1824_69.9;319.2409_48.1;356.2664_263.4;357.2695_38.1;373.2707_40.0 18 44 1076 1076_CNP0366061 0.687051141863508 0.3825676434124711 InChI=1S/C24H38O4/c1-5-9-11-13-19-15-21(7-3)23(25-17-19)27-28-24-22(8-4)16-20(18-26-24)14-12-10-6-2/h11-14,19-20H,5-10,15-18H2,1-4H3 1044.0;1244.0;854.0;1528.0;1256.0;796.0;1156.0;796.0;1408.0;808.0;1640.0;1540.0;820.0;1308.0;1420.0;708.0;1268.0;1280.0;594.0 2 67.0565:[C]([C])[C]=[C][C];79.0534:[C]([C])[C]=[C][C][C];83.0501:[C]([C])C([C])=[C][O];93.0702:[C]([C])[C]=[C][C]([C])[C];95.0848:[C]([C])[C][C]=[C][C][C];107.0855:[C]([C])[C][C][C][C]=[C][C];109.1019:[C]([C])[C][C]=[C][C]([C])[C];122.105:[C]([C])[C][C][C][C]=[C][C][C];135.1171:[C]([C])[C][C][C]([C]=[C][C][C])[C];137.0969:[C]([C])C=1[C][C]([C]=[C])[C]O[C]1;147.1161:[C]([C])[C][C]=[C][C][C]C([C][C])=[C];161.1347:[C]([C])[C][C]=[C][C]([C]C([C][C])=[C])[C];165.0905:[C]([C])C=1[C][C]([C]=[C][C])[C]OC1[O];261.1809:[C]([C])[C][C]=[C][C]([C]C([C][C])=[C]OO[C]=C([C][C])[C])[C];319.2409:[C]([C])[C][C]=[C][C]1[C]C([C][C])=C(O[C]1)OO[C]=C([C][C])[C][C][C]=[C];345.2038:[C]([C])C=1[C][C]([C]=[C][C][C])[C]OC1OOC2=C([C][C])[C][C]([C]=[C][C])[C]O2;356.2664:[C]([C])[C][C]=[C][C]([C]C([C][C])=[C]OO[C]=C([C][C])[C][C]([C]=[C][C][C][C])[C])[C];357.2695:[C]([C])[C][C]=[C][C]([C]C([C][C])=[C]OO[C]=C([C][C])[C][C]([C]=[C][C][C][C])[C])[C];373.2707:[C]([C])[C][C]=[C][C]([C]C([C][C])=[C]OOC1=C([C][C])[C][C]([C]=[C][C][C][C])[C]O1)[C] 390.277009696 CNP0258210 C24H38O4 67.0565:[C5H7]+;79.0534:[C6H9-2H]+;83.0501:[C5H7O]+;93.0702:[C7H11-2H]+;95.0848:[C7H12-H]+;107.0855:[C8H12-H]+;109.1019:[C8H14-H]+;122.105:[C9H14]+;135.1171:[C10H16-H]+;137.0969:[C9H12O]+H+;147.1161:[C11H17-2H]+;161.1347:[C12H19-2H]+;165.0905:[C10H14O2-H]+;261.1809:[C17H26O2-H]+;319.2409:[C20H29O3+H]+H+;345.2038:[C21H30O4-H]+;356.2664:[C24H38O2-2H]+;357.2695:[C24H38O2-H]+;373.2707:[C24H38O3-H]+ UHFFFAOYSA TVZDQILKMVXSCD 180.15550938795863 67.0565_36.3;79.0534_38.1;83.0501_45.4;93.0702_127.1;95.0848_89.9;107.0855_127.1;109.1019_66.3;122.105_42.7;135.1171_44.5;137.0969_36.3;147.1161_76.3;161.1347_43.6;165.0905_40.9;261.1809_40.9;319.2409_48.1;345.2038_47.2;356.2664_263.4;357.2695_38.1;373.2707_40.0 19 44 1076 1076_CNP0258210 0.6764274357440969 0.358141601755031 InChI=1S/C24H38O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-24(26)28-22-18-17-21(20-25)19-23(22)27-2/h17-20H,3-16H2,1-2H3 2167.0;808.0;1224.0;796.0;696.0;808.0;1672.0;1686.0;908.0;1586.0;843.0 2 67.0565:[c][c]c([c])[C];83.0501:[C]([C])[C][C][C]=O;149.0226:[c]1[c][c][c]c(c1O[C]=O)O[C];165.0905:[C]([C])[C][C][C][C]C(=O)O[c][c][c];167.0334:[c]1[c]c([c]c(c1O[C]=O)[O])[C]=O;311.2562:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C]C(=O)O[c][c]O[C];319.2409:[C]([C])[C][C][C][C][C][C][C][C][C][C]C(=O)Oc1[c][c][c][c]c1O[C];345.2038:[C]([C])[C][C][C][C][C][C][C][C][C][C][C]C(=O)Oc1[c][c]c([c]c1[O])[C]=O;356.2664:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C]Oc1[c][c]c([c]c1O[C])[C];357.2695:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C]Oc1[c][c]c([c]c1O[C])[C];373.2707:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C]C(=O)Oc1[c][c]c([c]c1O[C])[C] 390.277009696 CNP0209980 C24H38O4 67.0565:[C5H4+2H]+H+;83.0501:[C5H8O-H]+;149.0226:[C8H6O3-H]+;165.0905:[C10H14O2-H]+;167.0334:[C8H4O4+2H]+H+;311.2562:[C19H34O3]+H+;319.2409:[C20H30O3]+H+;345.2038:[C21H30O4-H]+;356.2664:[C24H38O2-2H]+;357.2695:[C24H38O2-H]+;373.2707:[C24H38O3-H]+ UHFFFAOYSA BSSJNTUYJIJBEJ 168.653005052057 67.0565_36.3;83.0501_45.4;149.0226_208.9;165.0905_40.9;167.0334_38.1;311.2562_37.2;319.2409_48.1;345.2038_47.2;356.2664_263.4;357.2695_38.1;373.2707_40.0 11 44 1076 1076_CNP0209980 0.6736315470070251 0.326860892644593 InChI=1S/C24H38O4/c1-19-17-21(23(25)27-19)15-13-11-9-7-5-3-4-6-8-10-12-14-16-22-18-20(2)28-24(22)26/h17-20H,3-16H2,1-2H3 1044.0;1244.0;1056.0;1244.0;1044.0;1320.0;1256.0;1244.0;1044.0;1640.0;1540.0;820.0;1144.0;1244.0;1056.0;796.0 2 67.0565:[C]([C])[C][C]=[C];79.0534:[C]([C])[C][C][C]=[C];83.0501:[C]([C])([C]=[C][C])[O];93.0702:[C]([C])[C][C][C][C]=[C];95.0848:[C]([C])[C][C][C][C]=[C];107.0855:[C]([C])[C][C][C][C][C]=[C];109.1019:[C]([C])[C][C][C][C][C]=[C];122.105:[C]([C])[C][C][C][C][C][C]=[C];135.1171:[C]([C])[C][C][C][C][C][C][C]=[C];137.0969:[C]([C])[C][C][C][C]C(=[C])[C]=O;165.0905:[C]([C])[C][C][C][C]C1=[C][C]OC1=O;319.2409:[C]([C][C][C][C][C][C][C]C1=[C][C]OC1=O)[C][C][C][C][C][C][C][C]=O;345.2038:[C]([C][C][C][C][C][C][C]C1=[C][C]OC1=O)[C][C][C][C][C][C]C(=[C])C(=O)[O];356.2664:[C]([C][C][C][C][C][C][C]C(=[C][C][C])[C]=O)[C][C][C][C][C][C]C(=[C][C][C])[C]=O;357.2695:[C]([C][C][C][C][C][C][C]C(=[C][C][C])[C]=O)[C][C][C][C][C][C]C(=[C][C][C])[C]=O;373.2707:[C]([C][C][C][C][C][C][C]C(=[C][C][C])[C]=O)[C][C][C][C][C][C]C1=[C][C]([C])OC1=O 390.277009696 CNP0278935 C24H38O4 67.0565:[C5H7]+;79.0534:[C6H9-2H]+;83.0501:[C5H7O]+;93.0702:[C7H11-2H]+;95.0848:[C7H11]+;107.0855:[C8H13-2H]+;109.1019:[C8H13]+;122.105:[C9H15-H]+;135.1171:[C10H17-2H]+;137.0969:[C9H13O]+;165.0905:[C10H14O2-H]+;319.2409:[C20H30O3]+H+;345.2038:[C21H31O4-2H]+;356.2664:[C24H38O2-2H]+;357.2695:[C24H38O2-H]+;373.2707:[C24H38O3-H]+ UHFFFAOYSA WPGYLBYQMCFKCB 153.92255886601708 67.0565_36.3;79.0534_38.1;83.0501_45.4;93.0702_127.1;95.0848_89.9;107.0855_127.1;109.1019_66.3;122.105_42.7;135.1171_44.5;137.0969_36.3;165.0905_40.9;319.2409_48.1;345.2038_47.2;356.2664_263.4;357.2695_38.1;373.2707_40.0 16 44 1076 1076_CNP0278935 0.6739273430524688 0.3242135831686464 InChI=1S/C24H38O4/c1-15(2)19-9-7-17(5)13-21(19)27-23(25)11-12-24(26)28-22-14-18(6)8-10-20(22)16(3)4/h15-22H,7-10,13-14H2,1-6H3 1244.0;1256.0;808.0;1439.0;1244.0;1244.0;1686.0;1586.0;843.0;908.0;1256.0;696.0;1056.0 2 67.0565:[C]([C])[C][C][C];83.0501:[C]([C])([C])[C][C][O];95.0848:[C]1[C][C]([C])[C][C][C]1;109.1019:[C]([C][C]([C])[C])[C][C][C];122.105:[C]1[C][C]([C])[C][C][C]1[C][C];149.0226:C(#CC(=O)O[C][C][C][C])[C]=O;165.0905:[C]1[C][C]([C])[C][C]([C]1)OC(C#[C])=O;167.0334:C(#CC(=O)O[C][C][C][C])C(=O)[O];319.2409:[C]1[C][C]([C])[C][C]([C]1[C]([C])[C])OC(C#C[C]O[C][C]([C])[C]([C])[C])=O;345.2038:[C]([C])[C]([C][C])[C]([C])OC(C#CC(=O)O[C]1[C][C]([C])[C][C][C]1[C]([C])[C])=O;356.2664:[C]1[C][C]([C])[C][C]([C]1[C]([C])[C])O[C]C#C[C]O[C]2[C][C]([C])[C][C][C]2[C]([C])[C];357.2695:[C]1[C][C]([C])[C][C]([C]1[C]([C])[C])O[C]C#C[C]O[C]2[C][C]([C])[C][C][C]2[C]([C])[C];373.2707:[C]1[C][C]([C])[C][C]([C]1[C]([C])[C])O[C]C#CC(=O)O[C]2[C][C]([C])[C][C][C]2[C]([C])[C] 390.277009696 CNP0048205 C24H38O4 67.0565:[C5H9-2H]+;83.0501:[C5H9O-2H]+;95.0848:[C7H12-H]+;109.1019:[C8H15-2H]+;122.105:[C9H16-2H]+;149.0226:[C8H7O3-2H]+;165.0905:[C10H12O2]+H+;167.0334:[C8H7O4]+;319.2409:[C20H30O3]+H+;345.2038:[C21H31O4-2H]+;356.2664:[C24H38O2-2H]+;357.2695:[C24H38O2-H]+;373.2707:[C24H38O3-H]+ UHFFFAOYSA FFEDBGCLGPHNIL 152.67591034422216 67.0565_36.3;83.0501_45.4;95.0848_89.9;109.1019_66.3;122.105_42.7;149.0226_208.9;165.0905_40.9;167.0334_38.1;319.2409_48.1;345.2038_47.2;356.2664_263.4;357.2695_38.1;373.2707_40.0 13 44 1076 1076_CNP0048205 0.6740056937028577 0.3226083495050127 InChI=1S/C24H38O4/c1-5-7-9-11-15-19(3)27-23(25)21-17-13-14-18-22(21)24(26)28-20(4)16-12-10-8-6-2/h13-14,17-20H,5-12,15-16H2,1-4H3 1772.0;896.0;720.0;1191.0;796.0;896.0;1686.0;1586.0;920.0;843.0 2 67.0565:[c]([c][c])[c][c];79.0534:[c]1[c][c][c][c][c]1;149.0226:[c]1[c][c]c(c([c]1)[C]=O)C(=O)[O];165.0905:[c]1[c][c]c([c][c]1)C(=O)O[C]([C])[C];167.0334:[c]1[c][c]c(c([c]1)C(=O)[O])C(=O)[O];319.2409:[C]([C])[C][C][C][C][C]([C])OC(c1[c][c][c][c]c1[C]O[C]([C])[C][C])=O;345.2038:[C]([C])[C][C][C][C]([C])OC(c1[c][c][c][c]c1C(=O)O[C]([C])[C][C][C][C])=O;356.2664:[C]([C])[C][C][C][C][C]([C])O[C]c1[c][c][c][c]c1[C]O[C]([C])[C][C][C][C][C][C];357.2695:[C]([C])[C][C][C][C][C]([C])O[C]c1[c][c][c][c]c1[C]O[C]([C])[C][C][C][C][C][C];373.2707:[C]([C])[C][C][C][C][C]([C])O[C]c1[c][c][c][c]c1C(=O)O[C]([C])[C][C][C][C][C][C] 390.277009696 CNP0095090 C24H38O4 67.0565:[C5H4+2H]+H+;79.0534:[C6H4+2H]+H+;149.0226:[C8H4O3]+H+;165.0905:[C10H10O2+2H]+H+;167.0334:[C8H4O4+2H]+H+;319.2409:[C20H29O3+H]+H+;345.2038:[C21H30O4-H]+;356.2664:[C24H38O2-2H]+;357.2695:[C24H38O2-H]+;373.2707:[C24H38O3-H]+ UHFFFAOYSA RLRMXWDXPLINPJ 151.91998732423264 67.0565_36.3;79.0534_38.1;149.0226_208.9;165.0905_40.9;167.0334_38.1;319.2409_48.1;345.2038_47.2;356.2664_263.4;357.2695_38.1;373.2707_40.0 10 44 1076 1076_CNP0095090 0.6562998768943026 0.3226083495050127 InChI=1S/C24H38O4/c1-3-5-7-9-11-15-19-27-23(25)21-17-13-14-18-22(21)24(26)28-20-16-12-10-8-6-4-2/h13-14,17-18H,3-12,15-16,19-20H2,1-2H3 1772.0;896.0;720.0;1191.0;796.0;896.0;1686.0;1586.0;920.0;843.0 2 67.0565:[c]([c][c])[c][c];79.0534:[c]1[c][c][c][c][c]1;149.0226:[c]1[c][c]c(c([c]1)[C]=O)C(=O)[O];165.0905:[c]1[c][c]c([c][c]1)C(=O)O[C][C][C];167.0334:[c]1[c][c]c(c([c]1)C(=O)[O])C(=O)[O];319.2409:[C]([C])[C][C][C][C][C][C]OC(c1[c][c][c][c]c1[C]O[C][C][C][C])=O;345.2038:[C]([C])[C][C][C][C][C]OC(c1[c][c][c][c]c1C(=O)O[C][C][C][C][C][C])=O;356.2664:[C]([C])[C][C][C][C][C][C]O[C]c1[c][c][c][c]c1[C]O[C][C][C][C][C][C][C][C];357.2695:[C]([C])[C][C][C][C][C][C]O[C]c1[c][c][c][c]c1[C]O[C][C][C][C][C][C][C][C];373.2707:[C]([C])[C][C][C][C][C][C]O[C]c1[c][c][c][c]c1C(=O)O[C][C][C][C][C][C][C][C] 390.277009696 CNP0296419 C24H38O4 67.0565:[C5H4+2H]+H+;79.0534:[C6H4+2H]+H+;149.0226:[C8H4O3]+H+;165.0905:[C10H10O2+2H]+H+;167.0334:[C8H4O4+2H]+H+;319.2409:[C20H29O3+H]+H+;345.2038:[C21H30O4-H]+;356.2664:[C24H38O2-2H]+;357.2695:[C24H38O2-H]+;373.2707:[C24H38O3-H]+ UHFFFAOYSA MQIUGAXCHLFZKX 151.91998732423264 67.0565_36.3;79.0534_38.1;149.0226_208.9;165.0905_40.9;167.0334_38.1;319.2409_48.1;345.2038_47.2;356.2664_263.4;357.2695_38.1;373.2707_40.0 10 44 1076 1076_CNP0296419 0.6562998768943026 0.3226083495050127 InChI=1S/C24H38O4/c1-5-9-11-15-19(7-3)27-23(25)21-17-13-14-18-22(21)24(26)28-20(8-4)16-12-10-6-2/h13-14,17-20H,5-12,15-16H2,1-4H3 1772.0;896.0;720.0;1191.0;796.0;896.0;1686.0;1586.0;920.0;843.0 2 67.0565:[c]([c][c])[c][c];79.0534:[c]1[c][c][c][c][c]1;149.0226:[c]1[c][c]c(c([c]1)[C]=O)C(=O)[O];165.0905:[C]([C])[C]OC(c1[c][c][c][c][c]1)=O;167.0334:[c]1[c][c]c(c([c]1)C(=O)[O])C(=O)[O];319.2409:[C]([C])[C][C][C][C]([C][C])OC(c1[c][c][c][c]c1[C]O[C]([C][C])[C])=O;345.2038:[C]([C])[C]([C][C][C][C])OC(c1[c][c][c][c]c1C(=O)O[C]([C][C])[C][C][C])=O;356.2664:[C]([C])[C][C][C][C]([C][C])O[C]c1[c][c][c][c]c1[C]O[C]([C][C])[C][C][C][C][C];357.2695:[C]([C])[C][C][C][C]([C][C])O[C]c1[c][c][c][c]c1[C]O[C]([C][C])[C][C][C][C][C];373.2707:[C]([C])[C][C][C][C]([C][C])O[C]c1[c][c][c][c]c1C(=O)O[C]([C][C])[C][C][C][C][C] 390.277009696 CNP0316433 C24H38O4 67.0565:[C5H4+2H]+H+;79.0534:[C6H4+2H]+H+;149.0226:[C8H4O3]+H+;165.0905:[C10H10O2+2H]+H+;167.0334:[C8H4O4+2H]+H+;319.2409:[C20H29O3+H]+H+;345.2038:[C21H30O4-H]+;356.2664:[C24H38O2-2H]+;357.2695:[C24H38O2-H]+;373.2707:[C24H38O3-H]+ UHFFFAOYSA JDFWAYHAYKODRR 151.91998732423264 67.0565_36.3;79.0534_38.1;149.0226_208.9;165.0905_40.9;167.0334_38.1;319.2409_48.1;345.2038_47.2;356.2664_263.4;357.2695_38.1;373.2707_40.0 10 44 1076 1076_CNP0316433 0.6547642442016234 0.3226083495050127 InChI=1S/C24H38O4/c1-5-7-9-13-19(3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(4)14-10-8-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3 1772.0;896.0;720.0;1191.0;796.0;896.0;1686.0;1586.0;920.0;843.0 2 67.0565:[c]([c][c])[c][c];79.0534:[c]1[c][c][c][c][c]1;149.0226:[c]1[c][c]c(c([c]1)[C]=O)C(=O)[O];165.0905:[c]1[c][c]c([c][c]1)C(=O)O[C][C][C];167.0334:[c]1[c][c]c(c([c]1)C(=O)[O])C(=O)[O];319.2409:[C]([C])[C][C][C][C]([C])[C]OC(c1[c][c][c][c]c1[C]O[C][C]([C])[C])=O;345.2038:[C]([C])[C][C][C]([C])[C]OC(c1[c][c][c][c]c1C(=O)O[C][C]([C])[C][C][C])=O;356.2664:[C]([C])[C][C][C][C]([C])[C]O[C]c1[c][c][c][c]c1[C]O[C][C]([C])[C][C][C][C][C];357.2695:[C]([C])[C][C][C][C]([C])[C]O[C]c1[c][c][c][c]c1[C]O[C][C]([C])[C][C][C][C][C];373.2707:[C]([C])[C][C][C][C]([C])[C]O[C]c1[c][c][c][c]c1C(=O)O[C][C]([C])[C][C][C][C][C] 390.277009696 CNP0325555 C24H38O4 67.0565:[C5H4+2H]+H+;79.0534:[C6H4+2H]+H+;149.0226:[C8H4O3]+H+;165.0905:[C10H10O2+2H]+H+;167.0334:[C8H4O4+2H]+H+;319.2409:[C20H29O3+H]+H+;345.2038:[C21H30O4-H]+;356.2664:[C24H38O2-2H]+;357.2695:[C24H38O2-H]+;373.2707:[C24H38O3-H]+ UHFFFAOYSA MVKCUGCBIAXIAJ 151.91998732423264 67.0565_36.3;79.0534_38.1;149.0226_208.9;165.0905_40.9;167.0334_38.1;319.2409_48.1;345.2038_47.2;356.2664_263.4;357.2695_38.1;373.2707_40.0 10 44 1076 1076_CNP0325555 0.6547330568145155 0.3200454987847305 InChI=1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3 1772.0;896.0;720.0;1191.0;796.0;1572.0;1686.0;1586.0;920.0;843.0 2 67.0565:[c]([c][c])[c][c];79.0534:[c]1[c][c][c][c][c]1;149.0226:[c]1[c][c]c(c([c]1)[C]=O)C(=O)[O];165.0905:[C]([C])[C]([C])[C]OC([c][c][c][c])=O;167.0334:[c]1[c][c]c(c([c]1)C(=O)[O])C(=O)[O];319.2409:[C]([C])[C][C][C]([C][C])[C]OC(c1[c][c][c][c]c1[C]O[C][C][C][C])=O;345.2038:[C]([C])[C]([C][C][C])[C]OC(c1[c][c][c][c]c1C(=O)O[C][C]([C][C])[C][C])=O;356.2664:[C]([C])[C][C][C]([C][C])[C]O[C]c1[c][c][c][c]c1[C]O[C][C]([C][C])[C][C][C][C];357.2695:[C]([C])[C][C][C]([C][C])[C]O[C]c1[c][c][c][c]c1[C]O[C][C]([C][C])[C][C][C][C];373.2707:[C]([C])[C][C][C]([C][C])[C]O[C]c1[c][c][c][c]c1C(=O)O[C][C]([C][C])[C][C][C][C] 390.277009696 CNP0205036 C24H38O4 67.0565:[C5H4+2H]+H+;79.0534:[C6H4+2H]+H+;149.0226:[C8H4O3]+H+;165.0905:[C10H13O2]+;167.0334:[C8H4O4+2H]+H+;319.2409:[C20H29O3+H]+H+;345.2038:[C21H30O4-H]+;356.2664:[C24H38O2-2H]+;357.2695:[C24H38O2-H]+;373.2707:[C24H38O3-H]+ UHFFFAOYSA BJQHLKABXJIVAM 150.7131114032078 67.0565_36.3;79.0534_38.1;149.0226_208.9;165.0905_40.9;167.0334_38.1;319.2409_48.1;345.2038_47.2;356.2664_263.4;357.2695_38.1;373.2707_40.0 10 44 1076 1076_CNP0205036 0.6520513768568512 0.3200454987847305 InChI=1S/C24H38O4/c1-5-9-11-19(7-3)17-27-23(25)21-13-15-22(16-14-21)24(26)28-18-20(8-4)12-10-6-2/h13-16,19-20H,5-12,17-18H2,1-4H3 1772.0;896.0;720.0;1191.0;796.0;1572.0;1686.0;1586.0;920.0;843.0 2 67.0565:[c]([c])[c][c][c];79.0534:[c]1[c][c][c][c][c]1;149.0226:[c]1[c]c([c][c]c1[C]=O)C(=O)[O];165.0905:[C]([C])[C]([C])[C]OC(c([c])[c][c])=O;167.0334:[c]1[c]c([c][c]c1C(=O)[O])C(=O)[O];319.2409:[C]([C])[C][C][C]([C][C])[C]OC(c1[c][c]c([c][c]1)[C]O[C][C][C][C])=O;345.2038:[C]([C])[C]([C][C][C])[C]OC(c1[c][c]c([c][c]1)C(=O)O[C][C]([C][C])[C][C])=O;356.2664:[C]([C])[C][C][C]([C][C])[C]O[C]c1[c][c]c([c][c]1)[C]O[C][C]([C][C])[C][C][C][C];357.2695:[C]([C])[C][C][C]([C][C])[C]O[C]c1[c][c]c([c][c]1)[C]O[C][C]([C][C])[C][C][C][C];373.2707:[C]([C])[C][C][C]([C][C])[C]O[C]c1[c][c]c([c][c]1)C(=O)O[C][C]([C][C])[C][C][C][C] 390.277009696 CNP0375376 C24H38O4 67.0565:[C5H4+2H]+H+;79.0534:[C6H4+2H]+H+;149.0226:[C8H4O3]+H+;165.0905:[C10H13O2]+;167.0334:[C8H4O4+2H]+H+;319.2409:[C20H29O3+H]+H+;345.2038:[C21H30O4-H]+;356.2664:[C24H38O2-2H]+;357.2695:[C24H38O2-H]+;373.2707:[C24H38O3-H]+ UHFFFAOYSA RWPICVVBGZBXNA 150.7131114032078 67.0565_36.3;79.0534_38.1;149.0226_208.9;165.0905_40.9;167.0334_38.1;319.2409_48.1;345.2038_47.2;356.2664_263.4;357.2695_38.1;373.2707_40.0 10 44 1076 1076_CNP0375376 0.6536048130347374 0.3054773265711762 InChI=1S/C24H38O4/c1-11-20(4,5)27-28-21(6,7)14-15-24(26-19(25)17(2)3)16-18-12-13-23(24,10)22(18,8)9/h18H,2,11-13,16H2,1,3-10H3 708.0;1056.0;494.0;1156.0;708.0;1244.0;1044.0;796.0;1244.0;796.0;843.0;808.0;1297.0;808.0;708.0;1156.0;820.0 2 67.0565:[C]#C[C]([C])[C];83.0501:[C]#CC([C])([C])[O];93.0702:[C]1[C][C][C]([C])[C]1[C];95.0848:[C]1[C][C][C]([C])[C]1[C];107.0855:[C]1[C][C]([C])[C]([C])[C]1[C];109.1019:[C]1[C][C]C([C])([C])[C]1[C];135.1171:[C]1[C][C]2[C][C]C1([C])C2([C])[C];147.1161:[C]1[C][C]2[C][C]([C])C1([C])C2([C])[C];159.1162:[C]1[C][C]2[C][C](C#[C])C1([C])C2([C])[C];161.1347:[C]1[C][C]2[C][C](C#[C])C1([C])C2([C])[C];165.0905:C(#C[C]([C])[C])[C]OC(C(=[C])[C])=O;201.1651:[C]1[C][C]2[C][C](C#C[C]([C])[C])C1([C])C2([C])[C];259.1663:C(#C[C]([C])[C])C1([C][C]C([C])([C])[C]1[C])OC(C(=[C])[C])=O;261.1809:C(#C[C]([C])[C])C1([C][C]C([C])([C])[C]1[C])OC(C(=[C])[C])=O;273.1824:[C]1[C][C]2[C]C(C#C[C]([C])[C])(C1([C])C2([C])[C])OC([C]=[C])=O;345.2038:[C]1[C][C]2[C]C(C#CC([C])([C])OO[C]([C])[C])(C1([C])C2([C])[C])OC([C]=[C])=O;373.2707:[C]([C])C([C])([C])OOC([C])([C])C#CC1([C][C]2[C][C]C1([C])C2([C])[C])O[C]C(=[C])[C] 390.277009696 CNP0219620 C24H38O4 67.0565:[C5H6]+H+;83.0501:[C5H6O]+H+;93.0702:[C7H11-2H]+;95.0848:[C7H11]+;107.0855:[C8H13-2H]+;109.1019:[C8H14-H]+;135.1171:[C10H16-H]+;147.1161:[C11H16-H]+;159.1162:[C12H16-H]+;161.1347:[C12H16]+H+;165.0905:[C10H11O2+H]+H+;201.1651:[C15H22-H]+;259.1663:[C17H23O2]+;261.1809:[C17H23O2+H]+H+;273.1824:[C18H24O2]+H+;345.2038:[C21H30O4-H]+;373.2707:[C24H38O3-H]+ UHFFFAOYSA LSQKTLIPGPORGO 143.8527913234077 67.0565_36.3;83.0501_45.4;93.0702_127.1;95.0848_89.9;107.0855_127.1;109.1019_66.3;135.1171_44.5;147.1161_76.3;159.1162_81.7;161.1347_43.6;165.0905_40.9;201.1651_67.2;259.1663_49.0;261.1809_40.9;273.1824_69.9;345.2038_47.2;373.2707_40.0 17 44 1076 1076_CNP0219620 0.6549505755327053 0.3054773265711762 InChI=1S/C24H38O4/c1-11-21(5,6)27-28-22(7,8)12-13-24(26-20(25)16(2)3)15-18-14-19(24)17(4)23(18,9)10/h17-19H,2,11,14-15H2,1,3-10H3 708.0;1056.0;494.0;1156.0;708.0;1244.0;1044.0;796.0;1244.0;796.0;843.0;808.0;1297.0;808.0;708.0;1156.0;820.0 2 67.0565:[C]#C[C]([C])[C];83.0501:[C]#CC([C])([C])[O];93.0702:[C]1[C][C][C]C1([C])[C];95.0848:[C]1[C][C][C]C1([C])[C];107.0855:[C]1([C][C][C]C1([C])[C])[C];109.1019:[C]1([C])[C][C][C]C1([C])[C];135.1171:[C]1([C])[C]2[C][C]([C][C]2)C1([C])[C];147.1161:[C]1([C])[C]2[C][C]([C][C]2[C])C1([C])[C];159.1162:C(#[C])[C]1[C][C]2[C][C]1[C]([C])C2([C])[C];161.1347:C(#[C])[C]1[C][C]2[C][C]1[C]([C])C2([C])[C];165.0905:C(#C[C]([C])[C])[C]OC(C(=[C])[C])=O;201.1651:C(#C[C]([C])[C])[C]1[C][C]2[C][C]1[C]([C])C2([C])[C];259.1663:C(#C[C]([C])[C])C1([C][C]([C][C]1)[C]([C])[C])OC(C(=[C])[C])=O;261.1809:C(#C[C]([C])[C])C1([C][C]([C][C]1)[C]([C])[C])OC(C(=[C])[C])=O;273.1824:C(#C[C]([C])[C])C1([C][C]2[C][C]1[C]([C])C2([C])[C])OC([C]=[C])=O;345.2038:C(#CC([C])([C])OO[C]([C])[C])C1([C][C]2[C][C]1[C]([C])C2([C])[C])OC([C]=[C])=O;373.2707:[C]([C])C([C])([C])OOC([C])([C])C#CC1([C][C]2[C][C]1[C]([C])C2([C])[C])O[C]C(=[C])[C] 390.277009696 CNP0379732 C24H38O4 67.0565:[C5H6]+H+;83.0501:[C5H6O]+H+;93.0702:[C7H11-2H]+;95.0848:[C7H11]+;107.0855:[C8H13-2H]+;109.1019:[C8H14-H]+;135.1171:[C10H16-H]+;147.1161:[C11H16-H]+;159.1162:[C12H16-H]+;161.1347:[C12H16]+H+;165.0905:[C10H11O2+H]+H+;201.1651:[C15H22-H]+;259.1663:[C17H23O2]+;261.1809:[C17H23O2+H]+H+;273.1824:[C18H24O2]+H+;345.2038:[C21H30O4-H]+;373.2707:[C24H38O3-H]+ UHFFFAOYSA GAFQCQFVIRUOEG 143.8527913234077 67.0565_36.3;83.0501_45.4;93.0702_127.1;95.0848_89.9;107.0855_127.1;109.1019_66.3;135.1171_44.5;147.1161_76.3;159.1162_81.7;161.1347_43.6;165.0905_40.9;201.1651_67.2;259.1663_49.0;261.1809_40.9;273.1824_69.9;345.2038_47.2;373.2707_40.0 17 44 1076 1076_CNP0379732 0.6549505755327053 0.2903316215093868 InChI=1S/C24H38O4/c1-7-8-9-10-18(4)14-23(27)20(6)16-24(28)19(5)15-22(26)12-11-21(25)13-17(2)3/h7,13,18-20H,1,8-12,14-16H2,2-6H3 1091.0;1291.0;348.0;1291.0;1291.0;796.0;1091.0;1686.0;1586.0;843.0;1191.0;1091.0;796.0 2 67.0565:C([C])([C])=[C][C];79.0534:C([C])([C])=[C][C][C];83.0501:C([C])([C])=[C][C]=O;93.0702:[C][C][C][C]=C([C])[C];95.0848:[C](=[C])[C][C][C][C][C];122.105:[C](=[C])[C][C][C][C]([C])[C][C];137.0969:[C]([C][C][C]=C([C])[C])C([C])=O;165.0905:[C]([C]C([C]=[C][C])=O)C([C][C][C])=O;261.1809:[C](=[C])[C][C][C][C]([C])[C]C([C]([C])[C]C([C]([C])[C][C])=O)=O;319.2409:[C]([C][C][C]=C([C])[C])C([C][C]([C])C([C][C]([C])C([C][C]([C])[C])=O)=O)=O;356.2664:[C](=[C])[C][C][C][C]([C])[C]C([C]([C])[C]C([C]([C])[C][C][C][C][C][C]=C([C])[C])=O)=O;357.2695:[C](=[C])[C][C][C][C]([C])[C]C([C]([C])[C]C([C]([C])[C][C][C][C][C][C]=C([C])[C])=O)=O;373.2707:[C](=[C])[C][C][C][C]([C])[C]C([C]([C])[C]C([C]([C])[C]C([C][C][C][C]=C([C])[C])=O)=O)=O 390.277009696 CNP0196520 C24H38O4 67.0565:[C5H7]+;79.0534:[C6H9-2H]+;83.0501:[C5H7O]+;93.0702:[C7H11-2H]+;95.0848:[C7H12-H]+;122.105:[C9H15-H]+;137.0969:[C9H13O]+;165.0905:[C10H14O2-H]+;261.1809:[C17H27O2-2H]+;319.2409:[C20H31O3]+;356.2664:[C24H38O2-2H]+;357.2695:[C24H38O2-H]+;373.2707:[C24H38O3-H]+ UHFFFAOYSA VDQWQEZDNGORHV 136.72050437381694 67.0565_36.3;79.0534_38.1;83.0501_45.4;93.0702_127.1;95.0848_89.9;122.105_42.7;137.0969_36.3;165.0905_40.9;261.1809_40.9;319.2409_48.1;356.2664_263.4;357.2695_38.1;373.2707_40.0 13 44 1076 1076_CNP0196520 0.6414475507753159 0.2903316215093868 InChI=1S/C24H38O4/c1-7-8-9-10-18(4)14-23(27)20(6)16-24(28)19(5)15-22(26)12-11-21(25)13-17(2)3/h7,18-20H,1-2,8-16H2,3-6H3 1091.0;1291.0;348.0;1291.0;1291.0;796.0;1091.0;1686.0;1586.0;843.0;1191.0;1091.0;796.0 2 67.0565:C(=[C])([C])[C][C];79.0534:C(=[C])([C])[C][C][C];83.0501:C(=[C])([C])[C][C]=O;93.0702:[C][C][C][C]C(=[C])[C];95.0848:[C](=[C])[C][C][C][C][C];122.105:[C](=[C])[C][C][C][C]([C])[C][C];137.0969:[C]([C][C][C]C(=[C])[C])C([C])=O;165.0905:[C]([C]C([C][C]=[C])=O)C([C][C][C])=O;261.1809:[C](=[C])[C][C][C][C]([C])[C]C([C]([C])[C]C([C]([C])[C][C])=O)=O;319.2409:[C]([C][C][C]C(=[C])[C])C([C][C]([C])C([C][C]([C])C([C][C]([C])[C])=O)=O)=O;356.2664:[C](=[C])[C][C][C][C]([C])[C]C([C]([C])[C]C([C]([C])[C][C][C][C][C][C]C(=[C])[C])=O)=O;357.2695:[C](=[C])[C][C][C][C]([C])[C]C([C]([C])[C]C([C]([C])[C][C][C][C][C][C]C(=[C])[C])=O)=O;373.2707:[C](=[C])[C][C][C][C]([C])[C]C([C]([C])[C]C([C]([C])[C]C([C][C][C][C]C(=[C])[C])=O)=O)=O 390.277009696 CNP0377167 C24H38O4 67.0565:[C5H7]+;79.0534:[C6H9-2H]+;83.0501:[C5H7O]+;93.0702:[C7H11-2H]+;95.0848:[C7H12-H]+;122.105:[C9H15-H]+;137.0969:[C9H13O]+;165.0905:[C10H14O2-H]+;261.1809:[C17H27O2-2H]+;319.2409:[C20H31O3]+;356.2664:[C24H38O2-2H]+;357.2695:[C24H38O2-H]+;373.2707:[C24H38O3-H]+ UHFFFAOYSA GCTAKRMAOQLLPM 136.72050437381694 67.0565_36.3;79.0534_38.1;83.0501_45.4;93.0702_127.1;95.0848_89.9;122.105_42.7;137.0969_36.3;165.0905_40.9;261.1809_40.9;319.2409_48.1;356.2664_263.4;357.2695_38.1;373.2707_40.0 13 44 1076 1076_CNP0377167 0.640295610084801 0.2842936312220058 InChI=1S/C24H38O4/c1-5-11-19(12-6-2)17-27-23(25)21-15-9-10-16-22(21)24(26)28-18-20(13-7-3)14-8-4/h9-10,15-16,19-20H,5-8,11-14,17-18H2,1-4H3 1772.0;896.0;720.0;796.0;1572.0;1686.0;1586.0;920.0;843.0 2 67.0565:[c]([c][c])[c][c];79.0534:[c]1[c][c][c][c][c]1;149.0226:[c]1[c][c]c(c([c]1)[C]=O)C(=O)[O];165.0905:[C]([C])[C][C][C]OC([c][c][c][c])=O;167.0334:[c]1[c][c]c(c([c]1)C(=O)[O])C(=O)[O];345.2038:[C]([C])[C][C]([C][C][C])[C]OC(c1[c][c][c][c]c1C(=O)O[C][C]([C][C])[C])=O;356.2664:[C]([C])[C][C]([C][C][C])[C]O[C]c1[c][c][c][c]c1[C]O[C][C]([C][C][C])[C][C][C];357.2695:[C]([C])[C][C]([C][C][C])[C]O[C]c1[c][c][c][c]c1[C]O[C][C]([C][C][C])[C][C][C];373.2707:[C]([C])[C][C]([C][C][C])[C]O[C]c1[c][c][c][c]c1C(=O)O[C][C]([C][C][C])[C][C][C] 390.277009696 CNP0244003 C24H38O4 67.0565:[C5H4+2H]+H+;79.0534:[C6H4+2H]+H+;149.0226:[C8H4O3]+H+;165.0905:[C10H13O2]+;167.0334:[C8H4O4+2H]+H+;345.2038:[C21H30O4-H]+;356.2664:[C24H38O2-2H]+;357.2695:[C24H38O2-H]+;373.2707:[C24H38O3-H]+ UHFFFAOYSA KIYUVQCUDDMZRE 133.8771452067954 67.0565_36.3;79.0534_38.1;149.0226_208.9;165.0905_40.9;167.0334_38.1;345.2038_47.2;356.2664_263.4;357.2695_38.1;373.2707_40.0 9 44 1076 1076_CNP0244003 0.6337379849163072 0.2732694726499468 InChI=1S/C24H38O4/c1-17(2)11-13-19(5)15-27-23(25)21-9-7-8-10-22(21)24(26)28-16-20(6)14-12-18(3)4/h7-10,17-20H,11-16H2,1-6H3 1772.0;896.0;720.0;1191.0;896.0;1686.0;1586.0;920.0;843.0 2 67.0565:[c]([c][c])[c][c];79.0534:[c]1[c][c][c][c][c]1;149.0226:[c]1[c][c]c(c([c]1)[C]=O)C(=O)[O];165.0905:[c]1[c][c]c([c][c]1)C(=O)O[C][C][C];167.0334:[c]1[c][c]c(c([c]1)C(=O)[O])C(=O)[O];319.2409:[c]1[c][c]c(c([c]1)C(=O)O[C][C]([C])[C][C][C]([C])[C])[C]O[C][C]([C])[C];356.2664:[c]1[c][c]c(c([c]1)[C]O[C][C]([C])[C][C][C]([C])[C])[C]O[C][C]([C])[C][C][C]([C])[C];357.2695:[c]1[c][c]c(c([c]1)[C]O[C][C]([C])[C][C][C]([C])[C])[C]O[C][C]([C])[C][C][C]([C])[C];373.2707:[c]1[c][c]c(c([c]1)C(=O)O[C][C]([C])[C][C][C]([C])[C])[C]O[C][C]([C])[C][C][C]([C])[C] 390.277009696 CNP0153921 C24H38O4 67.0565:[C5H4+2H]+H+;79.0534:[C6H4+2H]+H+;149.0226:[C8H4O3]+H+;165.0905:[C10H10O2+2H]+H+;167.0334:[C8H4O4+2H]+H+;319.2409:[C20H29O3+H]+H+;356.2664:[C24H38O2-2H]+;357.2695:[C24H38O2-H]+;373.2707:[C24H38O3-H]+ UHFFFAOYSA ZYGMNEYWBPNMPT 128.68574196786122 67.0565_36.3;79.0534_38.1;149.0226_208.9;165.0905_40.9;167.0334_38.1;319.2409_48.1;356.2664_263.4;357.2695_38.1;373.2707_40.0 9 44 1076 1076_CNP0153921 0.6282348881216769 0.2732694726499468 InChI=1S/C24H38O4/c1-19(2)13-7-5-11-17-27-23(25)21-15-9-10-16-22(21)24(26)28-18-12-6-8-14-20(3)4/h9-10,15-16,19-20H,5-8,11-14,17-18H2,1-4H3 1772.0;896.0;720.0;1191.0;896.0;1686.0;1586.0;920.0;843.0 2 67.0565:[c]([c][c])[c][c];79.0534:[c]1[c][c][c][c][c]1;149.0226:[c]1[c][c]c(c([c]1)[C]=O)C(=O)[O];165.0905:[c]1[c][c]c([c][c]1)C(=O)O[C][C][C];167.0334:[c]1[c][c]c(c([c]1)C(=O)[O])C(=O)[O];319.2409:[C][C][C][C]O[C]c1[c][c][c][c]c1C(=O)O[C][C][C][C][C][C]([C])[C];356.2664:[C]([C][C][C]O[C]c1[c][c][c][c]c1[C]O[C][C][C][C][C][C]([C])[C])[C][C]([C])[C];357.2695:[C]([C][C][C]O[C]c1[c][c][c][c]c1[C]O[C][C][C][C][C][C]([C])[C])[C][C]([C])[C];373.2707:[C]([C][C][C]O[C]c1[c][c][c][c]c1C(=O)O[C][C][C][C][C][C]([C])[C])[C][C]([C])[C] 390.277009696 CNP0177991 C24H38O4 67.0565:[C5H4+2H]+H+;79.0534:[C6H4+2H]+H+;149.0226:[C8H4O3]+H+;165.0905:[C10H10O2+2H]+H+;167.0334:[C8H4O4+2H]+H+;319.2409:[C20H29O3+H]+H+;356.2664:[C24H38O2-2H]+;357.2695:[C24H38O2-H]+;373.2707:[C24H38O3-H]+ UHFFFAOYSA IJFPVINAQGWBRJ 128.68574196786122 67.0565_36.3;79.0534_38.1;149.0226_208.9;165.0905_40.9;167.0334_38.1;319.2409_48.1;356.2664_263.4;357.2695_38.1;373.2707_40.0 9 44 1076 1076_CNP0177991 0.6310956754408864 1.0 InChI=1S/C24H36N4O2/c1-27-20(12-13-22(29)25-16-18-8-4-2-5-9-18)17-26-24(30)23-21(27)14-15-28(23)19-10-6-3-7-11-19/h2,4-5,8-9,19-21,23H,3,6-7,10-17H2,1H3,(H,25,29)(H,26,30)/p+1 448.0;305.0;405.0;713.0;1549.0;908.0;1549.0;708.0;808.0;1013.0;2077.0;970.0;1070.0;1466.0;1466.0;1223.0;753.0;908.0;1266.0;405.0;1056.0;1156.0 2 79.053:[c]1[c][c][c][c][c]1;83.0872:[C]1[C][C][C][C][C]1;93.0698:[c]1[c][c][c]c([c]1)[C];105.0686:[c]1[c][c][c]c([c]1)[C][N+];121.1004:[C]([C])[C]([C])N1[C][C][C][C]1;134.1037:[c]1[c][c][c]c([c]1)[C][N+]=[C][C];135.1161:[C]([C])[C]([C][C])N1[C][C][C][C]1;145.0999:[c]1[c][c][c]c([c]1)[C][N+]=[C][C][C];147.116:[c]1[c][c][c]c([c]1)[C][N+]=[C][C][C];159.1161:[c]1[c][c][c]c([c]1)[C][N+]=[C][C][C][C];171.1174:[C]([C][C][C]N=[C][O])C(=[N+][C][c])[O];173.1324:[c]1[c][c][c]c([c]1)[C][N+]=[C][C][C][C][C];177.1295:[C]1[C][C][C][C]([C]1)N2[C][C][C][C]2[C]=[N];185.1321:[C]([C][C]1[C]N=C([C][C]N1[C])[O])[C][O];199.1479:[C]([C][C]1[C]N=C([C][C]([C])N1[C])[O])[C][O];211.1449:[C]([C][C]1[C]N=C([C][C]([C][C])N1[C])[O])[C][O];252.1587:[C]([C][C]1[C]N=C([C]2[C]([C][C][N]2)N1[C])[O])C(=[N+][C])[O];321.2587:[C]1[C][C][C][C]([C]1)N2[C][C][C]3[C]2C(=N[C][C]([C][C][C]=[N+][C])N3[C])[O];322.2603:[C]1[C][C][C][C]([C]1)N2[C][C][C]([C]2[C][O])N([C])[C]([C][C]C(=[N+][C])[O])[C];332.2183:[c]1[c][c][c]c([c]1)[C][N+]=C([C][C][C]2[C]N=C([C]3[C]([C][C][N]3)N2[C])[O])[O];339.268:[c]1[c][c][c]c([c]1)[C][N+]=[C][C][C][C]N([C])[C]2[C][C]N([C]3[C][C][C][C][C]3)[C]2;340.2732:[c]1[c][c][c]c([c]1)[C][N+]=[C][C][C][C]N([C])[C]2[C][C]N([C]3[C][C][C][C][C]3)[C]2 413.29110284409 CNP0134513 C24H37N4O2+ 79.053:[C6H5+H]+H+;83.0872:[C6H11]+;93.0698:[C7H7+H]+H+;105.0686:[C7H8N-H]+;121.1004:[C8H13N-2H]+;134.1037:[C9H9N+2H]+H+;135.1161:[C9H15N-2H]+;145.0999:[C10H11N]+;147.116:[C10H11N+H]+H+;159.1161:[C11H12N]+H+;171.1174:[C8H12N2O2+2H]+H+;173.1324:[C12H14N]+H+;177.1295:[C11H15N2+H]+H+;185.1321:[C9H14N2O2+2H]+H+;199.1479:[C10H16N2O2+2H]+H+;211.1449:[C11H18N2O2]+H+;252.1587:[C12H21N4O2-H]+;321.2587:[C18H30N4O+2H]+H+;322.2603:[C18H32N3O2]+;332.2183:[C18H26N4O2+H]+H+;339.268:[C22H32N3]+H+;340.2732:[C22H32N3+H]+H+ UHFFFAOYSA WDQJXJLCNREZMK 543.996262423299 79.053_214.1;83.0872_190.3;93.0698_271.2;105.0686_413.9;121.1004_432.9;134.1037_218.8;135.1161_233.1;145.0999_432.9;147.116_218.8;159.1161_570.9;171.1174_199.8;173.1324_247.4;177.1295_228.3;185.1321_290.2;199.1479_285.4;211.1449_190.3;252.1587_228.3;321.2587_423.4;322.2603_333.0;332.2183_209.3;339.268_999.0;340.2732_314.0 22 32 1079 1079_CNP0134513 0.99690347517503 0.909607944177389 InChI=1S/C26H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(30)27-22-25(29)23-18-20-24(28)21-19-23/h6-7,9-10,18-21,28H,2-5,8,11-17,22H2,1H3,(H,27,30) 796.0;696.0;796.0;696.0;796.0;696.0;796.0;896.0;796.0;796.0;796.0;1160.0;796.0;1672.0;348.0;448.0;1672.0;1684.0;1584.0 2 79.053:[C]([C])=[C][C][C]=[C];83.0872:[C]([C])[C][C][C]=[C];93.0698:[C]([C])[C]=[C][C][C]=[C];95.0849:[C]([C])[C]=[C][C][C]=[C];107.0847:[C]([C])[C][C]=[C][C][C]=[C];109.1028:[C]([C])[C][C]=[C][C][C]=[C];121.1004:[C]([C])[C][C][C]=[C][C][C]=[C];134.1037:[C]([C])[C][C][C]=[C][C][C]=[C][C];135.1161:[C]([C])[C][C][C]=[C][C][C]=[C][C];171.1174:[C]([C])[C][C][C][C]C(=N[C][C]=O)[O];185.1321:[C]([C])[C][C][C][C][C]C(=N[C][C]=O)[O];199.1479:[C]([C])[C][C][C][C][C][C]C(=N[C][C]=O)[O];211.1449:[C](=[C])[C][C][C][C][C][C][C]C(=N[C][C]=O)[O];252.1587:[C]([C])[C][C][C][C][C]C(=N[C]C([c][c][c][c][O])=O)[O];321.2587:[C]([C])[C][C][C][C]=[C][C][C]=[C][C][C][C][C][C][C][C]C(=N[C][C]=O)[O];322.2603:[C]([C])[C][C][C][C]=[C][C][C]=[C][C][C][C][C][C][C][C]C(=N[C][C]=O)[O];332.2183:[C]([C])=[C][C][C]=[C][C][C][C][C][C][C][C]C(=N[C]C([c][c][c][c][O])=O)[O];339.268:[C]([C])[C][C][C][C]=[C][C][C]=[C][C][C][C][C][C][C][C][C]=N[C]C(c([c])[c])=O;340.2732:[C]([C])[C][C][C][C]=[C][C][C]=[C][C][C][C][C][C][C][C][C]=N[C]C(c([c])[c])=O 413.292994108 CNP0187085 C26H39NO3 79.053:[C6H8-H]+;83.0872:[C6H10]+H+;93.0698:[C7H10-H]+;95.0849:[C7H10]+H+;107.0847:[C8H12-H]+;109.1028:[C8H12]+H+;121.1004:[C9H14-H]+;134.1037:[C10H16-2H]+;135.1161:[C10H16-H]+;171.1174:[C9H15NO2+H]+H+;185.1321:[C10H17NO2+H]+H+;199.1479:[C11H18NO2+2H]+H+;211.1449:[C12H19NO2+H]+H+;252.1587:[C14H20NO3+H]+H+;321.2587:[C20H34NO2]+H+;322.2603:[C20H34NO2+H]+H+;332.2183:[C20H28NO3+H]+H+;339.268:[C23H34NO-H]+;340.2732:[C23H34NO]+ UHFFFAOYSA FHGZNIDQJQMEQT 494.8233219030404 79.053_214.1;83.0872_190.3;93.0698_271.2;95.0849_309.2;107.0847_432.9;109.1028_233.1;121.1004_432.9;134.1037_218.8;135.1161_233.1;171.1174_199.8;185.1321_290.2;199.1479_285.4;211.1449_190.3;252.1587_228.3;321.2587_423.4;322.2603_333.0;332.2183_209.3;339.268_999.0;340.2732_314.0 19 32 1079 1079_CNP0187085 1.0 0.8913302493390057 InChI=1S/C26H39NO3/c1-15-10-20-16(2)6-7-22-25(21(20)11-15)26(22,24(27)14-28)18-5-3-4-17(12-18)23-13-19(29)8-9-30-23/h8-9,14-15,17-25,29H,2-7,10-13,27H2,1H3 1492.0;696.0;1044.0;1056.0;1244.0;796.0;696.0;1244.0;796.0;1492.0;1392.0;796.0;1244.0;1044.0;796.0;696.0;1244.0;1244.0;896.0;1856.0;1044.0;696.0;696.0;908.0;808.0 2 79.053:[C](=[C])[C]([C])[C][C];83.0872:[C]1([C])[C][C][C][C]1;93.0698:[C]1[C][C]([C]=[C])[C][C]1;95.0849:[C]1[C][C][C][C][C]1[C];105.0686:[C]1[C][C](C(=[C])[C])[C][C]1;107.0847:[C]1([C])[C][C]([C]=[C])[C][C]1;109.1028:[C]1([C])[C][C]([C]=[C])[C][C]1;119.0855:[C][C]C(=[C])[C]1[C][C][C][C]1;121.1004:[C]1([C])[C][C](C(=[C])[C])[C][C]1;133.1006:[C]1[C]C(=[C])[C]([C])[C]([C])[C][C]1;134.1037:[C]1[C]C(=[C])[C]([C])[C]([C])[C][C]1;135.1161:[C][C]C(=[C])[C]1[C][C]([C])[C][C]1;145.0999:[C]1[C]C(=[C])[C]2[C][C][C][C]2[C][C]1;147.116:[C]1[C]C(=[C])[C]2[C][C][C][C]2[C][C]1;173.1324:[C]1[C]C(=[C])[C]2[C][C]([C])[C][C]2[C]3[C]1[C]3;175.1482:[C]1[C]C(=[C])[C]2[C][C]([C])[C][C]2[C]3[C]1[C]3;185.1321:[C]1[C]C(=[C])[C]2[C][C]([C])[C][C]2[C]3[C]1[C]3[C];199.1479:[C]1[C]C(=[C])[C]2[C][C]([C])[C][C]2[C]3[C]1[C]3[C][C];201.1624:[C]1[C]C(=[C])[C]2[C][C]([C])[C][C]2[C]3[C]1[C]3[C][N];211.1449:[C]1[C][C][C]([C][C]1[C]([C])O[C])[C][C]([C]=O)[N];215.1788:[C]([C])[C][C]1[C]2[C][C]C(=[C])[C]3[C][C]([C])[C][C]3[C]21;252.1587:[C]1[C][C][C]([C][C]1[C]2[C][C]([C]=[C]O2)[O])[C][C]([C]=O)[N];332.2183:[C]1[C][C][C]([C][C]1[C]2[C][C]([C]=[C]O2)[O])C3([C]([C][C][C]=[C])[C]3)[C]([C]=O)[N];339.268:[C]1[C][C][C]([C][C]1[C]2[C][C][C]=[C]O2)[C]3[C]4[C][C]C(=[C])[C]5[C][C]([C])[C][C]5[C]43;340.2732:[C]1[C][C][C]([C][C]1[C][C])C2([C]3[C][C]C(=[C])[C]4[C][C]([C])[C][C]4[C]32)[C]([C]=O)[N] 413.292994108 CNP0096513 C26H39NO3 79.053:[C6H8-H]+;83.0872:[C6H10]+H+;93.0698:[C7H9]+;95.0849:[C7H11]+;105.0686:[C8H11-2H]+;107.0847:[C8H12-H]+;109.1028:[C8H12]+H+;119.0855:[C9H13-2H]+;121.1004:[C9H14-H]+;133.1006:[C10H14-H]+;134.1037:[C10H14]+;135.1161:[C10H16-H]+;145.0999:[C11H15-2H]+;147.116:[C11H15]+;173.1324:[C13H18-H]+;175.1482:[C13H18]+H+;185.1321:[C14H19-2H]+;199.1479:[C15H21-2H]+;201.1624:[C14H21N-2H]+;211.1449:[C12H18NO2+2H]+H+;215.1788:[C16H23]+;252.1587:[C14H21NO3]+H+;332.2183:[C20H29NO3]+H+;339.268:[C24H32O+2H]+H+;340.2732:[C23H35NO-H]+ UHFFFAOYSA BAUZZPLVKFJRAA 484.8803242252462 79.053_214.1;83.0872_190.3;93.0698_271.2;95.0849_309.2;105.0686_413.9;107.0847_432.9;109.1028_233.1;119.0855_299.7;121.1004_432.9;133.1006_471.0;134.1037_218.8;135.1161_233.1;145.0999_432.9;147.116_218.8;173.1324_247.4;175.1482_323.5;185.1321_290.2;199.1479_285.4;201.1624_199.8;211.1449_190.3;215.1788_252.1;252.1587_228.3;332.2183_209.3;339.268_999.0;340.2732_314.0 25 32 1079 1079_CNP0096513 0.9631114771542955 0.8625311506363726 InChI=1S/C26H39NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-26(29)27-22-23-19-20-24(28)25(21-23)30-2/h4-5,7-8,10-11,19-21,28H,3,6,9,12-18,22H2,1-2H3,(H,27,29) 796.0;612.0;796.0;348.0;796.0;696.0;348.0;796.0;696.0;796.0;448.0;348.0;796.0;796.0;1672.0;448.0;1784.0;1684.0;612.0;1584.0;1324.0 2 79.053:[C]([C])=[C][C][C]=[C];83.0872:[C]([C])[C]=[C][C][C];93.0698:[C]([C])=[C][C][C]=[C][C];95.0849:[C]([C])[C]=[C][C][C]=[C];105.0686:[C](=[C])[C][C]=[C][C][C]=[C];107.0847:[C](=[C])[C][C]=[C][C][C]=[C];109.1028:[C]([C])[C]=[C][C][C]=[C][C];119.0855:[C]([C])=[C][C][C]=[C][C][C]=[C];121.1004:[C]([C])=[C][C][C]=[C][C][C]=[C];133.1006:[C]([C])=[C][C][C]=[C][C][C]=[C][C];134.1037:[C]([C])[C]=[C][C][C]=[C][C][C]=[C];135.1161:[C]([C])[C]=[C][C][C]=[C][C][C]=[C];147.116:[C]([C])=[C][C][C]=[C][C][C]=[C][C][C];175.1482:[C]([C])=[C][C][C]=[C][C][C]=[C][C][C][C][C];211.1449:[C]([C])[C][C][C][C]C(=N[C][c][c][c]O[C])[O];252.1587:[C]([C])[C][C][C]C(=N[C]c1[c][c]c(c([c]1)O[C])[O])[O];321.2587:[C]([C])[C]=[C][C][C]=[C][C][C]=[C][C][C][C][C][C][C][C][C]=N[C]c([c][c])[c];322.2603:[C]([C])[C]=[C][C][C]=[C][C][C]=[C][C][C][C][C][C][C][C][C]=N[C]c([c][c])[c];332.2183:[C]([C])[C]=[C][C][C][C][C][C][C][C]C(=N[C]c1[c][c]c(c([c]1)O[C])[O])[O];339.268:[C]([C])[C]=[C][C][C]=[C][C][C]=[C][C][C][C][C][C][C][C]C(=N[C]c([c])[c][c])[O];340.2732:[C]([C])[C]=[C][C][C]=[C][C][C]=[C][C][C][C][C][C][C][C]C(=N[C]c([c][c])[c])[O] 413.292994108 CNP0159693 C26H39NO3 79.053:[C6H8-H]+;83.0872:[C6H10]+H+;93.0698:[C7H10-H]+;95.0849:[C7H11]+;105.0686:[C8H10-H]+;107.0847:[C8H10]+H+;109.1028:[C8H13]+;119.0855:[C9H12-H]+;121.1004:[C9H12]+H+;133.1006:[C10H14-H]+;134.1037:[C10H15-H]+;135.1161:[C10H15]+;147.116:[C11H16-H]+;175.1482:[C13H20-H]+;211.1449:[C12H19NO2+H]+H+;252.1587:[C14H20NO3+H]+H+;321.2587:[C23H33N-2H]+;322.2603:[C23H33N-H]+;332.2183:[C20H29NO3]+H+;339.268:[C23H33NO]+;340.2732:[C23H35NO-H]+ UHFFFAOYSA OAQVNHWNJRZYDE 469.2137221698542 79.053_214.1;83.0872_190.3;93.0698_271.2;95.0849_309.2;105.0686_413.9;107.0847_432.9;109.1028_233.1;119.0855_299.7;121.1004_432.9;133.1006_471.0;134.1037_218.8;135.1161_233.1;147.116_218.8;175.1482_323.5;211.1449_190.3;252.1587_228.3;321.2587_423.4;322.2603_333.0;332.2183_209.3;339.268_999.0;340.2732_314.0 21 32 1079 1079_CNP0159693 0.9379081677459115 0.8381110841683923 InChI=1S/C26H39NO3/c1-17(2)14-20(5)26(29)21(6)15-19(4)11-9-10-18(3)12-13-23-22(7)24(28)16-25(27-23)30-8/h9,11-12,14-17,21,26,29H,10,13H2,1-8H3,(H,27,28) 796.0;348.0;796.0;696.0;1160.0;796.0;696.0;796.0;696.0;796.0;696.0;696.0;1673.0;972.0;796.0;1673.0;1773.0;1573.0;1072.0;796.0;1773.0;1773.0;908.0;1573.0;448.0;1584.0;1584.0 2 79.053:[C]([C]=[C])C([C])=[C];83.0872:[C]([C])([C])[C]=[C][C];93.0698:[C](=[C])C([C])=[C][C][C];95.0849:[C](=[C])C([C])=[C][C][C];105.0686:[C]([C]=[C][C][C])C([C])=[C];107.0847:[C][C]=[C]C([C])=[C][C][C];109.1028:[C][C]=[C]C([C])=[C][C][C];119.0855:[C]([C]=[C]C([C])=[C])C([C])=[C];121.1004:[C]([C]=[C]C([C])=[C])C([C])=[C];133.1006:[C]([C]=[C]C([C])=[C])C([C])=[C][C];134.1037:[C]([C]=[C]C([C])=[C])C([C])=[C][C];135.1161:[C]([C]=[C]C([C])=[C])C([C])=[C][C];145.0999:[C]([C]=[C]C([C])=[C])C([C])=[C][C][c];147.0795:[C]([C])c1c([C])[c][c]c(n1)O[C];147.116:[C]([C]=[C]C([C])=[C][C][C])C([C])=[C];159.1161:[C]([C]=[C]C([C])=[C])C([C])=[C][C][c][n];171.1174:[C]([C]=[C]C([C])=[C])C([C])=[C][C][c][c][C];173.1324:[C]([C]=[C]C([C])=[C])C([C])=[C][C][c][c][C];175.1482:[C]([C])([C])[C]=C([C])[C][C]([C])[C]=C([C])[C];177.1295:[C]([C]=[C]C([C])=[C][C]([C])[C][O])C([C])=[C];185.1321:[C]([C]=[C]C([C])=[C])C([C])=[C][C]c([c][C])[n];199.1479:[C]([C]=[C]C([C])=[C][C][C])C([C])=[C][C][c][c][C];201.1624:[C][C]=[C]C([C])=[C][C]([C])[C]C([C])=[C][C]([C])[C];215.1788:[C]([C]=[C]C([C])=[C][C][C])C([C])=[C][C]c([c][C])[n];332.2183:[C]([C]=[C]C([C])=[C][C]([C])[C][O])C([C])=[C][C]c1c([C])c([c]c(n1)O[C])[O];339.268:[C]([C]=[C]C([C])=[C][C]([C])[C]C([C])=[C][C]([C])[C])C([C])=[C][C][c]nc([c])O[C];340.2732:[C]([C]=[C]C([C])=[C][C]([C])[C]C([C])=[C][C]([C])[C])C([C])=[C][C][c]nc([c])O[C] 413.292994108 CNP0320618 C26H39NO3 79.053:[C6H8-H]+;83.0872:[C6H11]+;93.0698:[C7H10-H]+;95.0849:[C7H10]+H+;105.0686:[C8H11-2H]+;107.0847:[C8H12-H]+;109.1028:[C8H12]+H+;119.0855:[C9H12-H]+;121.1004:[C9H12]+H+;133.1006:[C10H14-H]+;134.1037:[C10H14]+;135.1161:[C10H14]+H+;145.0999:[C11H14-H]+;147.0795:[C9H9NO]+;147.116:[C11H16-H]+;159.1161:[C11H14N-H]+;171.1174:[C13H17-2H]+;173.1324:[C13H17]+;175.1482:[C13H20-H]+;177.1295:[C12H18O-H]+;185.1321:[C13H17N-2H]+;199.1479:[C15H21-2H]+;201.1624:[C15H23-2H]+;215.1788:[C15H21N]+;332.2183:[C20H28NO3+H]+H+;339.268:[C23H33NO]+;340.2732:[C23H33NO]+H+ UHFFFAOYSA CHFFBNSQZJTFMA 455.9292972831444 79.053_214.1;83.0872_190.3;93.0698_271.2;95.0849_309.2;105.0686_413.9;107.0847_432.9;109.1028_233.1;119.0855_299.7;121.1004_432.9;133.1006_471.0;134.1037_218.8;135.1161_233.1;145.0999_432.9;147.0795_261.6;147.116_218.8;159.1161_570.9;171.1174_199.8;173.1324_247.4;175.1482_323.5;177.1295_228.3;185.1321_290.2;199.1479_285.4;201.1624_199.8;215.1788_252.1;332.2183_209.3;339.268_999.0;340.2732_314.0 27 32 1079 1079_CNP0320618 0.8983040639924073 0.8096089869620522 InChI=1S/C26H39NO3/c1-19-8-11-23-25(2,13-7-14-26(23,3)24(28)29-4)21(19)10-9-20-12-17-30-22(20)18-27-15-5-6-16-27/h12,17,21,23H,1,5-11,13-16,18H2,2-4H3 1244.0;1144.0;1244.0;1044.0;1244.0;1044.0;1044.0;1244.0;1044.0;1244.0;1144.0;1044.0;2120.0;1001.0;1244.0;2020.0;2382.0;796.0;1101.0;2382.0;2020.0;1672.0;1306.0;696.0;696.0 2 79.053:[C][C]C(=[C])[C][C];83.0872:[C][C]C(=[C])[C][C];93.0698:[C]([C])[C]C(=[C])[C][C];95.0849:[C]([C])[C]C(=[C])[C][C];105.0686:[C]1[C]C(=[C])[C][C]([C])[C]1;107.0847:[C]1[C]C(=[C])[C][C]([C])[C]1;109.1028:[C]1[C][C][C]([C])[C][C]1[C];119.0855:[C]1[C]C(=[C])[C]([C])[C]([C])[C]1;121.1004:[C]1[C]C(=[C])[C]([C])[C]([C])[C]1;133.1006:[C]1[C]C(=[C])[C]([C])C([C])([C])[C]1;134.1037:[C]1[C]C(=[C])[C]([C])C([C])([C])[C]1;135.1161:[C]1[C]C(=[C])[C]([C])C([C])([C])[C]1;145.0999:[C]([C][c])[C]1C(=[C])[C][C][C][C]1[C];147.0795:[C]([C]c1[c][c]oc1[C])[C][C]=[C];147.116:[C]1[C]C(=[C])[C]([C])C([C])([C][C])[C]1;159.1161:[C]([C][c][c])[C]1C(=[C])[C][C][C][C]1[C];173.1324:[C]1[C][C]N([C]1)[C][c]c([C][C][C])[c][c];175.1482:[C]1[C]C(=[C])[C]C2([C])[C][C][C][C]([C])[C]12;177.1295:[C]([C]c1[c][c]oc1[C])[C]C(=[C])[C][C];199.1479:[C]1[C][C]N([C]1)[C][c]c([C][C][C][C]=[C])[c][c];201.1624:[C]([C][c][c])[C]1C(=[C])[C][C][C]C1([C])[C][C][C];215.1788:[C]([C][c])[C]1C(=[C])[C][C][C]2C1([C])[C][C][C][C]2[C];332.2183:[C]([C]c1[c][c]oc1[C][N])[C]C2([C])[C][C][C]C([C])([C]2[C][C])C(=O)O[C];339.268:[C]1[C][C]N([C]1)[C]c2c([C][C][C]3C(=[C])[C][C][C]4[C]3[C][C][C][C]4[C])[c][c]o2;340.2732:[C]1[C][C]N([C]1)[C]c2c([C][C][C]3C(=[C])[C][C][C]4[C]3[C][C][C][C]4[C])[c][c]o2 413.292994108 CNP0238468 C26H39NO3 79.053:[C6H9-2H]+;83.0872:[C6H9+H]+H+;93.0698:[C7H11-2H]+;95.0849:[C7H11]+;105.0686:[C8H11-2H]+;107.0847:[C8H11]+;109.1028:[C8H13]+;119.0855:[C9H13-2H]+;121.1004:[C9H13]+;133.1006:[C10H15-2H]+;134.1037:[C10H15-H]+;135.1161:[C10H15]+;145.0999:[C11H15-2H]+;147.0795:[C10H11O]+;147.116:[C11H17-2H]+;159.1161:[C12H16-H]+;173.1324:[C12H17N-2H]+;175.1482:[C13H20-H]+;177.1295:[C12H15O+H]+H+;199.1479:[C14H19N-2H]+;201.1624:[C15H22-H]+;215.1788:[C16H24-H]+;332.2183:[C20H29NO3]+H+;339.268:[C23H33NO]+;340.2732:[C23H33NO]+H+ UHFFFAOYSA UNUUCKOLQOHQFO 440.4242629316698 79.053_214.1;83.0872_190.3;93.0698_271.2;95.0849_309.2;105.0686_413.9;107.0847_432.9;109.1028_233.1;119.0855_299.7;121.1004_432.9;133.1006_471.0;134.1037_218.8;135.1161_233.1;145.0999_432.9;147.0795_261.6;147.116_218.8;159.1161_570.9;173.1324_247.4;175.1482_323.5;177.1295_228.3;199.1479_285.4;201.1624_199.8;215.1788_252.1;332.2183_209.3;339.268_999.0;340.2732_314.0 25 32 1079 1079_CNP0238468 0.895740761332563 0.7927081908260784 InChI=1S/C26H39NO3/c1-16(2)8-7-9-17(3)18-12-13-24(4)14-21-22-19(10-11-20(18)24)23(28)27-26(22,30-6)15-25(21,5)29/h7-10,17-18,20-22,29H,11-15H2,1-6H3,(H,27,28) 1244.0;448.0;796.0;696.0;1244.0;1044.0;348.0;1244.0;796.0;1244.0;1144.0;796.0;1244.0;1244.0;1044.0;1244.0;1657.0;1408.0;1144.0;348.0;1013.0;1113.0 2 79.053:[C](=[C])[C]([C])[C][C];83.0872:[C]([C]=[C])=C([C])[C];93.0698:[C]([C]=[C][C][C])=[C][C];95.0849:[C]([C]=[C][C][C])=[C][C];105.0686:[C]([C]=[C][C]([C])[C])=[C][C];107.0847:[C]([C]=[C][C]([C])[C])=[C][C];109.1028:[C]([C]=[C][C][C])=C([C])[C];119.0855:[C]([C]=[C][C]([C])[C][C])=[C][C];121.1004:[C]([C]=[C][C]([C])[C])=C([C])[C];133.1006:[C](=[C])[C]([C])[C]1[C][C][C]([C])[C]1;134.1037:[C](=[C])[C]([C])[C]1[C][C][C]([C])[C]1;135.1161:[C]([C]=[C][C]([C])[C][C])=C([C])[C];147.116:[C](=[C])[C]([C])[C]1[C][C][C]([C])[C]1[C];173.1324:[C]([C]=[C][C]([C])[C]1[C][C][C]([C])[C]1)=[C][C];175.1482:[C]([C]=[C][C]([C])[C]1[C][C][C]([C])[C]1)=[C][C];201.1624:[C]([C]=[C][C]([C])[C]1[C][C]C([C])([C])[C]1[C])=[C][C];211.1449:[C]([C])[C]([C])[C][C]1[C]C([C]C1([C])[O])([N])O[C];215.1788:[C]([C]=[C][C]([C])[C]1[C][C]C([C])([C])[C]1[C][C])=[C][C];252.1587:C1(=[C])[C]2[C]([C][C]([C])[C])C([C])([C]C2(N=C1[O])O[C])[O];332.2183:[C]1[C]=C2[C]3[C]([C]C4([C])[C][C][C]([C][C])[C]14)C([C])([C]C3(N=C2[O])O[C])[O];339.268:[C]([C]=[C][C]([C])[C]1[C][C]C2([C])[C][C]3[C]([C]=[C][C][C]12)[C][C]C3([C])[O])=C([C])[C];340.2732:[C]([C]=[C][C]([C])[C]1[C][C]C2([C])[C][C]3[C]([C]=[C][C][C]12)[C][C]C3([C])[O])=C([C])[C] 413.292994108 CNP0142548 C26H39NO3 79.053:[C6H9-2H]+;83.0872:[C6H9+H]+H+;93.0698:[C7H10-H]+;95.0849:[C7H10]+H+;105.0686:[C8H11-2H]+;107.0847:[C8H11]+;109.1028:[C8H13]+;119.0855:[C9H13-2H]+;121.1004:[C9H14-H]+;133.1006:[C10H15-2H]+;134.1037:[C10H15-H]+;135.1161:[C10H16-H]+;147.116:[C11H17-2H]+;173.1324:[C13H19-2H]+;175.1482:[C13H19]+;201.1624:[C15H23-2H]+;211.1449:[C12H20NO2]+H+;215.1788:[C16H24-H]+;252.1587:[C14H20NO3+H]+H+;332.2183:[C20H30NO3]+;339.268:[C24H34O]+H+;340.2732:[C24H34O+H]+H+ UHFFFAOYSA VQIAIGUFXCMWQU 431.23029300172186 79.053_214.1;83.0872_190.3;93.0698_271.2;95.0849_309.2;105.0686_413.9;107.0847_432.9;109.1028_233.1;119.0855_299.7;121.1004_432.9;133.1006_471.0;134.1037_218.8;135.1161_233.1;147.116_218.8;173.1324_247.4;175.1482_323.5;201.1624_199.8;211.1449_190.3;215.1788_252.1;252.1587_228.3;332.2183_209.3;339.268_999.0;340.2732_314.0 22 32 1079 1079_CNP0142548 0.9137065165627295 0.7793953504429063 InChI=1S/C26H39NO3/c1-8-14(3)19-17(6)13-18-12-10-11-16(5)20(18)21(19)24(28)22-25(29)23(15(4)9-2)27(7)26(22)30/h8,13,15-16,18-21,23,28H,9-12H2,1-7H3 1244.0;1044.0;1044.0;796.0;796.0;696.0;1244.0;1044.0;1492.0;1392.0;796.0;1244.0;1856.0;1044.0;1244.0;1201.0;1244.0;1044.0;1308.0;796.0;1492.0;896.0;1013.0;1113.0 2 79.053:[C]1[C][C][C][C][C]1;83.0872:[C]([C][C])[C]([C])[C];93.0698:C([C])(=[C])[C]C([C])=[C];95.0849:[C]1[C][C][C][C][C]1[C];107.0847:[C]([C])=C([C])[C]C([C])=[C];109.1028:[C]([C])=C([C])[C]C([C])=[C];119.0855:[C]1[C][C][C]([C]=[C][C])[C][C]1;121.1004:[C]1[C][C][C]([C]=[C][C])[C][C]1;133.1006:[C]([C])=C([C])[C]C([C])=[C][C][C];134.1037:[C]([C])=C([C])[C]C([C])=[C][C][C];135.1161:[C]1[C][C][C]([C]=[C][C])[C][C]1[C];145.0999:[C]([C])=C([C])[C]1C([C])=[C][C][C][C]1;147.0795:[C]([C])=C([C])[C]([C][C])[C]C(=[C])[O];147.116:[C]([C])=C([C])[C]1C([C])=[C][C][C][C]1;159.1161:[C]([C])=C([C])[C]1C([C])=[C][C]([C])[C][C]1;171.1174:[C]([C])[C]([C])[C](C([C]=[C][O])=O)[N][C];173.1324:[C]([C])=C([C])[C]1C([C])=[C][C]([C][C])[C][C]1;175.1482:[C]([C])=C([C])[C]1C([C])=[C][C]([C][C])[C][C]1;177.1295:[C]([C])=C([C])[C]1C([C])=[C][C][C][C]1[C][O];201.1624:[C]1[C][C][C]2[C]=C([C])[C](C([C])=[C])[C][C]2[C]1[C];252.1587:[C]([C])[C]([C])[C]1C(C(=C([C][C][C][C])[O])C(N1[C])=O)=O;332.2183:[C]1[C][C][C]2[C]=C([C])[C][C]([C]2[C]1[C])C(=C3C([C]([C][C])N([C])C3=O)=O)[O];339.268:[C]([C])=C([C])[C]1C([C])=[C][C]2[C][C][C][C]([C])[C]2[C]1[C]=[C]C([C][C]([C])[C][C])=O;340.2732:[C]([C])=C([C])[C]1C([C])=[C][C]2[C][C][C][C]([C])[C]2[C]1[C]=[C]C([C][C]([C])[C][C])=O 413.292994108 CNP0367819 C26H39NO3 79.053:[C6H9-2H]+;83.0872:[C6H11]+;93.0698:[C7H9]+;95.0849:[C7H12-H]+;107.0847:[C8H12-H]+;109.1028:[C8H12]+H+;119.0855:[C9H13-2H]+;121.1004:[C9H13]+;133.1006:[C10H14-H]+;134.1037:[C10H14]+;135.1161:[C10H16-H]+;145.0999:[C11H15-2H]+;147.0795:[C10H13O-2H]+;147.116:[C11H15]+;159.1161:[C12H17-2H]+;171.1174:[C9H14NO2+2H]+H+;173.1324:[C13H19-2H]+;175.1482:[C13H19]+;177.1295:[C12H16O]+H+;201.1624:[C15H22-H]+;252.1587:[C14H20NO3+H]+H+;332.2183:[C20H27NO3+2H]+H+;339.268:[C24H34O]+H+;340.2732:[C24H34O+H]+H+ UHFFFAOYSA MGZPBOOSKMHNIE 423.9881575910383 79.053_214.1;83.0872_190.3;93.0698_271.2;95.0849_309.2;107.0847_432.9;109.1028_233.1;119.0855_299.7;121.1004_432.9;133.1006_471.0;134.1037_218.8;135.1161_233.1;145.0999_432.9;147.0795_261.6;147.116_218.8;159.1161_570.9;171.1174_199.8;173.1324_247.4;175.1482_323.5;177.1295_228.3;201.1624_199.8;252.1587_228.3;332.2183_209.3;339.268_999.0;340.2732_314.0 24 32 1079 1079_CNP0367819 0.8941402889843894 0.7690565593115682 InChI=1S/C26H39NO3/c1-22(2)20-27-26(28)16-14-12-10-8-6-4-3-5-7-9-11-13-15-23-17-18-24-25(19-23)30-21-29-24/h10,12,14,16-19,22H,3-9,11,13,15,20-21H2,1-2H3,(H,27,28) 796.0;696.0;796.0;696.0;1168.0;796.0;696.0;1168.0;796.0;1168.0;708.0;708.0;1068.0;1068.0;808.0;1068.0;1268.0;1068.0;1168.0;1161.0;1268.0;1268.0;1068.0;1068.0;1629.0;2144.0;2044.0 2 79.053:[C]([C])[C]=[C][C]=[C];83.0872:[C]([C])[C][C][C]=[C];93.0698:[C]([C])[C][C]=[C][C]=[C];95.0849:[C]([C])[C][C]=[C][C]=[C];105.0686:[C]([C])c1[c][c][c][c][c]1;107.0847:[C]([C])[C][C][C]=[C][C]=[C];109.1028:[C]([C])[C][C][C]=[C][C]=[C];119.0855:[C]([C])[C]c1[c][c][c][c][c]1;121.1004:[C]([C][C])[C][C][C]=[C][C]=[C];133.1006:[C]([C])[C][C]c1[c][c][c][c][c]1;134.1037:[C](=[C])[C]=[C][C]=N[C][C]([C])[C];135.1161:[C](=[C])[C]=[C][C]=N[C][C]([C])[C];145.0999:[C]([C])[C][C][C]c1[c][c][c][c][c]1;147.0795:[C]([C])[C][C]c1[c][c]c([c][c]1)[O];147.116:[C]([C])=[C][C]=[C][C]=N[C][C]([C])[C];159.1161:[C]([C])[C][C][C][C]c1[c][c][c][c][c]1;171.1174:[C]([C])[C][C][C][C][C]c1[c][c][c][c][c]1;173.1324:[C]([C])[C][C][C][C][C]c1[c][c][c][c][c]1;175.1482:[C]([C])[C][C][C][C][C]c1[c][c][c][c][c]1;177.1295:[C]([C][C][C][C])[C][C][C]=[C][C]=[C][C][O];185.1321:[C][C][C][C][C][C][C][C]c1[c][c][c][c][c]1;199.1479:[C]([C][C][C][C][C][C][C]c1[c][c][c][c][c]1)[C];201.1624:[C]([C][C][C][C][C][C][C]c1[c][c][c][c][c]1)[C];215.1788:[C]([C][C][C][C][C][C][C]c1[c][c][c][c][c]1)[C][C];332.2183:[C]([C][C][C][C][C][C][C][c][c]c1[c]O[C]O1)[C][C][C]=[C][C]=[C]C(=[N])[O];339.268:[C]([C][C][C][C][C][C][C][c][c][c][c])[C][C][C]=[C][C]=[C]C(=N[C][C]([C])[C])[O];340.2732:[C]([C][C][C][C][C][C][C][c][c][c][c])[C][C][C]=[C][C]=[C]C(=N[C][C]([C])[C])[O] 413.292994108 CNP0200260 C26H39NO3 79.053:[C6H8-H]+;83.0872:[C6H10]+H+;93.0698:[C7H10-H]+;95.0849:[C7H10]+H+;105.0686:[C8H7+H]+H+;107.0847:[C8H12-H]+;109.1028:[C8H12]+H+;119.0855:[C9H9+H]+H+;121.1004:[C9H14-H]+;133.1006:[C10H11+H]+H+;134.1037:[C9H12N]+;135.1161:[C9H12N]+H+;145.0999:[C11H13]+;147.0795:[C10H11O]+;147.116:[C10H14N-H]+;159.1161:[C12H15]+;171.1174:[C13H17-2H]+;173.1324:[C13H17]+;175.1482:[C13H17+H]+H+;177.1295:[C12H19O-2H]+;185.1321:[C14H19-2H]+;199.1479:[C15H21-2H]+;201.1624:[C15H21]+;215.1788:[C16H23]+;332.2183:[C20H28NO3+H]+H+;339.268:[C23H35NO-2H]+;340.2732:[C23H35NO-H]+ UHFFFAOYSA GMPNJJVIJHGHTQ 418.36389385761527 79.053_214.1;83.0872_190.3;93.0698_271.2;95.0849_309.2;105.0686_413.9;107.0847_432.9;109.1028_233.1;119.0855_299.7;121.1004_432.9;133.1006_471.0;134.1037_218.8;135.1161_233.1;145.0999_432.9;147.0795_261.6;147.116_218.8;159.1161_570.9;171.1174_199.8;173.1324_247.4;175.1482_323.5;177.1295_228.3;185.1321_290.2;199.1479_285.4;201.1624_199.8;215.1788_252.1;332.2183_209.3;339.268_999.0;340.2732_314.0 27 32 1079 1079_CNP0200260 0.8796464141880247 0.6714924191517324 InChI=1S/C26H39NO3/c1-17(2)12-15-27-22-16-23(28)25(30)21(24(22)29)10-9-18(3)11-14-26(6)13-7-8-19(4)20(26)5/h9,16-17,19,27,30H,5,7-8,10-15H2,1-4,6H3 1244.0;696.0;1244.0;796.0;796.0;696.0;1244.0;796.0;1244.0;896.0;796.0;1856.0;1244.0;1856.0;1856.0;796.0;1408.0;1508.0;696.0;1508.0;1408.0 2 79.053:[C]([C])[C]([C])[C]=[C];83.0872:[C]([C])[C]([C])[C]=[C];93.0698:[C]([C]C([C])=[C])[C][C];95.0849:[C]([C][C])[C]([C])[C]=[C];107.0847:[C]1[C][C][C]([C])C(=[C])[C]1;109.1028:[C]1[C][C][C]([C])C(=[C])[C]1;119.0855:[C]([C]C([C])=[C])[C]([C])[C]=[C];121.1004:[C]1[C][C]C([C])([C])C(=[C])[C]1;133.1006:[C]([C]C([C])=[C])C([C])([C])[C]=[C];134.1037:[C]1[C][C]C([C])([C][C])C(=[C])[C]1;135.1161:[C]1[C][C]C([C])([C][C])C(=[C])[C]1;147.0795:[C]([C]=C([C])[C][C][C][C])[C][C]=O;147.116:[C]([C]C([C])=[C])[C]([C])C(=[C])[C][C];159.1161:[C]([C]=C([C])[C][C]C([C])([C])[C]=[C])[C];173.1324:[C]([C]=C([C])[C][C]C([C])([C][C])[C]=[C])[C];175.1482:[C]1[C][C]C([C])([C][C][C]=[C])C(=[C])[C]1[C];201.1624:[C]1[C][C]C([C])([C][C][C]=[C][C][C])C(=[C])[C]1[C];252.1587:[C]([C]=[C][C])C(C([C][N][C][C][C]([C])[C])=O)=C([C]=O)[O];332.2183:[C]([C]=C([C])[C][C][C]([C])[C])C=1C(C(=[C]C(C1[O])=O)[N][C][C][C]([C])[C])=O;339.268:[C]1[C][C]C([C])([C][C]C([C])=[C][C][C]C(C(=[C])[N][C][C][C][C])=O)C(=[C])[C]1[C];340.2732:[C]1[C][C]C([C])([C][C]C([C])=[C][C][C]C(C(=[C])[N][C][C][C][C])=O)C(=[C])[C]1[C] 413.292994108 CNP0157567 C26H39NO3 79.053:[C6H9-2H]+;83.0872:[C6H10]+H+;93.0698:[C7H11-2H]+;95.0849:[C7H12-H]+;107.0847:[C8H12-H]+;109.1028:[C8H12]+H+;119.0855:[C9H13-2H]+;121.1004:[C9H14-H]+;133.1006:[C10H15-2H]+;134.1037:[C10H16-2H]+;135.1161:[C10H16-H]+;147.0795:[C10H13O-2H]+;147.116:[C11H17-2H]+;159.1161:[C12H17-2H]+;173.1324:[C13H19-2H]+;175.1482:[C13H20-H]+;201.1624:[C15H22-H]+;252.1587:[C14H19NO3+2H]+H+;332.2183:[C20H29NO3]+H+;339.268:[C23H35NO-2H]+;340.2732:[C23H35NO-H]+ UHFFFAOYSA AVRVYKVSLACIEA 365.28936626412167 79.053_214.1;83.0872_190.3;93.0698_271.2;95.0849_309.2;107.0847_432.9;109.1028_233.1;119.0855_299.7;121.1004_432.9;133.1006_471.0;134.1037_218.8;135.1161_233.1;147.0795_261.6;147.116_218.8;159.1161_570.9;173.1324_247.4;175.1482_323.5;201.1624_199.8;252.1587_228.3;332.2183_209.3;339.268_999.0;340.2732_314.0 21 32 1079 1079_CNP0157567 0.8276845135947662 0.6684878243722547 InChI=1S/C26H39NO3/c1-17(2)12-15-27-22-16-23(28)25(30)21(24(22)29)10-9-18(3)11-14-26(6)13-7-8-19(4)20(26)5/h8-9,16-17,20,27,30H,7,10-15H2,1-6H3 1244.0;696.0;1244.0;796.0;796.0;696.0;1856.0;796.0;896.0;796.0;1856.0;796.0;1408.0;1508.0;1856.0;696.0;1508.0;1408.0 2 79.053:[C]([C][C])=[C][C][C];83.0872:[C]([C])=C([C])[C][C];93.0698:[C]([C]C([C])=[C])[C][C];95.0849:[C]([C][C])=C([C])[C][C];107.0847:[C]=1[C][C][C]([C])[C]([C])[C]1;109.1028:[C]=1[C][C][C]([C])[C]([C])[C]1;119.0855:[C]([C]=C([C])[C][C][C][C])[C];121.1004:[C]=1[C][C]C([C])([C])[C]([C])[C]1;134.1037:[C]=1[C][C]C([C])([C][C])[C]([C])[C]1;135.1161:[C]=1[C][C]C([C])([C][C])[C]([C])[C]1;147.0795:[C]([C]=C([C])[C][C][C][C])[C][C]=O;175.1482:[C]=1[C][C]C([C])([C][C][C]=[C])[C]([C])C1[C];201.1624:[C]=1[C][C]C([C])([C][C][C]=[C][C][C])[C]([C])C1[C];252.1587:[C]([C]=[C][C])C(C([C][N][C][C][C]([C])[C])=O)=C([C]=O)[O];321.2587:[C]([C]=C([C])[C][C]C([C])([C])[C][C])C(C([C][N][C][C][C]([C])[C])=O)=[C][O];332.2183:[C]([C]=C([C])[C][C][C]([C])[C])C=1C(C(=[C]C(C1[O])=O)[N][C][C][C]([C])[C])=O;339.268:[C]=1[C][C]C([C])([C][C]C([C])=[C][C][C]C(C(=[C])[N][C][C][C][C])=O)[C]([C])C1[C];340.2732:[C]=1[C][C]C([C])([C][C]C([C])=[C][C][C]C(C(=[C])[N][C][C][C][C])=O)[C]([C])C1[C] 413.292994108 CNP0238395 C26H39NO3 79.053:[C6H9-2H]+;83.0872:[C6H10]+H+;93.0698:[C7H11-2H]+;95.0849:[C7H12-H]+;107.0847:[C8H12-H]+;109.1028:[C8H12]+H+;119.0855:[C9H13-2H]+;121.1004:[C9H14-H]+;134.1037:[C10H16-2H]+;135.1161:[C10H16-H]+;147.0795:[C10H13O-2H]+;175.1482:[C13H20-H]+;201.1624:[C15H22-H]+;252.1587:[C14H19NO3+2H]+H+;321.2587:[C20H32NO2+2H]+H+;332.2183:[C20H29NO3]+H+;339.268:[C23H35NO-2H]+;340.2732:[C23H35NO-H]+ UHFFFAOYSA YBVKKXUZRPNHQO 363.65487793398927 79.053_214.1;83.0872_190.3;93.0698_271.2;95.0849_309.2;107.0847_432.9;109.1028_233.1;119.0855_299.7;121.1004_432.9;134.1037_218.8;135.1161_233.1;147.0795_261.6;175.1482_323.5;201.1624_199.8;252.1587_228.3;321.2587_423.4;332.2183_209.3;339.268_999.0;340.2732_314.0 18 32 1079 1079_CNP0238395 0.825280918392051 0.6437168830086476 InChI=1S/C29H37N2/c1-9-30-24-16-14-20(3)18-22(24)28(5,6)26(30)12-11-13-27-29(7,8)23-19-21(4)15-17-25(23)31(27)10-2/h11-19H,9-10H2,1-8H3/q+1 1365.0;1465.0;1001.0;1101.0;958.0;1877.0;2077.0;1101.0;1201.0;653.0;653.0;753.0;1044.0;958.0;653.0;1222.0;696.0;653.0;448.0;348.0;696.0;448.0;958.0;1529.0 2 79.053:[C]([C])=[C][C]([C])[C];83.0872:[C]([C])=[C][C]([C])[C];93.0698:[C]=[C][C]=[C][C]([C])[C];95.0849:[C]=[C][C]=[C][C]([C])[C];105.0686:[c]1[c]c([C])[c][c]c1[N];107.0847:[c]([C])[c]c([c])[C]([C])[C];109.1028:[c]([C])[c]c([c])[C]([C])[C];119.0855:[c]1[c][c][c]c([c]1)[C]([C])[C];121.1004:[c]1[c]c([C])[c][c]c1[N][C];133.1006:[c]1[c]c([C])[c]c([c]1)[C]([C])[C];134.1037:[C]([C])[N]c1[c][c]c([C])[c][c]1;135.1161:[C]([C])[N]c1[c][c]c([C])[c][c]1;145.0999:[C]([C])[N+](c1[c][c]c([C])[c][c]1)=[C];147.116:[c]1[c]c([C])[c]c(c1[N])[C]([C])[C];159.1161:[c]1[c]c([C])[c]c2c1[N+]=[C]C2([C])[C];171.1174:[C]([C])=[C]C([C])([C])c1[c]c([C])[c][c][c]1;173.1324:[c]1[c]c([C])[c]c2c1[N+]([C])=[C]C2([C])[C];185.1321:[C](=[C])C=1C([C])([C])c2[c]c([C])[c][c]c2[N+]1;199.1479:[C]([C])N1c2[c][c]c([C])[c]c2C([C])([C])C1=[C];201.1624:[C]([C])N1c2[c][c]c([C])[c]c2C([C])([C])C1=[C];211.1449:[C]=[C][C]=C1C([C])([C])c2[c]c([C])[c][c]c2N1[C];215.1788:[C]([C])[N+]=1c2[c][c]c([C])[c]c2C([C])([C])C1[C]=[C];252.1587:[C]([C])N1c2[c][c]c([C])[c]c2C([C])([C])C1=[C][C]=[C][C]=[N+];332.2183:[C]([C])N1c2[c][c]c([C])[c]c2C([C])([C])C1=[C][C]=[C]C=3C([C])([C])[c]c([c])[N+]3 413.29512560409 CNP0033015 C29H37N2+ 79.053:[C6H8-H]+;83.0872:[C6H8+2H]+H+;93.0698:[C7H9]+;95.0849:[C7H9+H]+H+;105.0686:[C7H6N]+H+;107.0847:[C8H10]+H+;109.1028:[C8H10+2H]+H+;119.0855:[C9H9+H]+H+;121.1004:[C8H8N+2H]+H+;133.1006:[C10H12]+H+;134.1037:[C9H11N]+H+;135.1161:[C9H11N+H]+H+;145.0999:[C10H11N]+;147.116:[C10H12N]+H+;159.1161:[C11H12N]+H+;171.1174:[C13H14]+H+;173.1324:[C12H14N]+H+;185.1321:[C13H14N]+H+;199.1479:[C14H18N-H]+;201.1624:[C14H18N]+H+;211.1449:[C15H17N]+;215.1788:[C15H19N+H]+H+;252.1587:[C17H20N2]+;332.2183:[C23H27N2]+H+ UHFFFAOYSA LRSHLPPZGKEMMI 350.1795784154803 79.053_214.1;83.0872_190.3;93.0698_271.2;95.0849_309.2;105.0686_413.9;107.0847_432.9;109.1028_233.1;119.0855_299.7;121.1004_432.9;133.1006_471.0;134.1037_218.8;135.1161_233.1;145.0999_432.9;147.116_218.8;159.1161_570.9;171.1174_199.8;173.1324_247.4;185.1321_290.2;199.1479_285.4;201.1624_199.8;211.1449_190.3;215.1788_252.1;252.1587_228.3;332.2183_209.3 24 32 1079 1079_CNP0033015 0.798572485240675 0.6327485524785731 InChI=1S/C26H39NO3/c1-16(2)11-13-27-20-14-21(28)24(30)19(23(20)29)15-26(6)18(4)10-12-25(5)17(3)8-7-9-22(25)26/h14,16,18,22,27,30H,3,7-13,15H2,1-2,4-6H3 1492.0;1044.0;1044.0;1044.0;1244.0;796.0;696.0;1244.0;796.0;1244.0;1144.0;796.0;1244.0;1856.0;1856.0;796.0;1408.0;1856.0;1044.0;1508.0;1408.0 2 79.053:C(=[C])([C])[C]([C])[C];83.0872:[C]([C])([C])[C]([C])[C];93.0698:[C]1[C][C][C][C]C1=[C];95.0849:[C]([C])C(=[C])[C]([C])[C];105.0686:[C]1[C][C][C][C]([C])C1=[C];107.0847:[C]1[C][C][C][C]([C])C1=[C];109.1028:[C]1[C][C][C][C]([C])C1=[C];119.0855:[C]1[C][C][C][C]([C][C])C1=[C];121.1004:[C]1[C][C][C]C([C])([C])C1=[C];133.1006:[C]1[C][C][C]([C]([C])C1=[C])[C][C];134.1037:[C]1[C][C][C]([C]([C])C1=[C])[C][C];135.1161:[C]1[C][C][C]C([C])([C][C])C1=[C];147.116:[C]1[C][C][C]C([C])([C][C][C])C1=[C];159.1161:[C]1[C][C][C]([C]([C])C1=[C])[C]([C])[C][C];173.1324:[C]1[C][C]([C])C([C])([C][C])[C]C1([C])[C]=[C];175.1482:[C]1[C][C][C]2C([C])([C][C][C][C]2[C])C1=[C];201.1624:[C]1[C][C][C]2C([C])([C][C][C]C2([C])[C][C])C1=[C];211.1449:[C]([C][C]([C])[C])[N][C]C(C([C][C][C])=[C][O])=O;332.2183:[C]([C])[C]C([C])([C]C=1C(C(=[C]C(C1[O])=O)[N][C][C][C]([C])[C])=O)[C]([C])[C];339.268:[C]1[C][C][C]2C([C])([C][C][C]([C])C2([C])[C][C]C(C(=[C])[N][C][C][C][C])=O)C1=[C];340.2732:[C]1[C][C][C]2C([C])([C][C][C]([C])C2([C])[C][C]C(C(=[C])[N][C][C][C][C])=O)C1=[C] 413.292994108 CNP0169672 C26H39NO3 79.053:[C6H8-H]+;83.0872:[C6H11]+;93.0698:[C7H9]+;95.0849:[C7H11]+;105.0686:[C8H11-2H]+;107.0847:[C8H12-H]+;109.1028:[C8H12]+H+;119.0855:[C9H13-2H]+;121.1004:[C9H14-H]+;133.1006:[C10H15-2H]+;134.1037:[C10H15-H]+;135.1161:[C10H16-H]+;147.116:[C11H17-2H]+;159.1161:[C12H17-2H]+;173.1324:[C13H19-2H]+;175.1482:[C13H20-H]+;201.1624:[C15H22-H]+;211.1449:[C12H18NO2+2H]+H+;332.2183:[C20H30NO3]+;339.268:[C23H35NO-2H]+;340.2732:[C23H35NO-H]+ UHFFFAOYSA VNDCVHMWISOLKI 344.2128476020964 79.053_214.1;83.0872_190.3;93.0698_271.2;95.0849_309.2;105.0686_413.9;107.0847_432.9;109.1028_233.1;119.0855_299.7;121.1004_432.9;133.1006_471.0;134.1037_218.8;135.1161_233.1;147.116_218.8;159.1161_570.9;173.1324_247.4;175.1482_323.5;201.1624_199.8;211.1449_190.3;332.2183_209.3;339.268_999.0;340.2732_314.0 21 32 1079 1079_CNP0169672 0.8106698568829315 0.6327485524785731 InChI=1S/C26H39NO3/c1-7-16(2)15-27-20-13-21(28)24(30)19(23(20)29)14-26(6)18(4)11-12-25(5)17(3)9-8-10-22(25)26/h13,16,18,22,27,30H,3,7-12,14-15H2,1-2,4-6H3 1492.0;1044.0;1044.0;1044.0;1244.0;796.0;696.0;1244.0;796.0;1244.0;1144.0;796.0;1244.0;1856.0;1856.0;796.0;1408.0;1856.0;1044.0;1508.0;1408.0 2 79.053:C(=[C])([C])[C]([C])[C];83.0872:[C]([C])([C])[C]([C])[C];93.0698:[C]1[C][C][C][C]C1=[C];95.0849:[C]([C])C(=[C])[C]([C])[C];105.0686:[C]1[C][C][C][C]([C])C1=[C];107.0847:[C]1[C][C][C][C]([C])C1=[C];109.1028:[C]1[C][C][C][C]([C])C1=[C];119.0855:[C]1[C][C][C][C]([C][C])C1=[C];121.1004:[C]1[C][C][C]C([C])([C])C1=[C];133.1006:[C]1[C][C][C]([C]([C])C1=[C])[C][C];134.1037:[C]1[C][C][C]([C]([C])C1=[C])[C][C];135.1161:[C]1[C][C][C]C([C])([C][C])C1=[C];147.116:[C]1[C][C][C]C([C])([C][C][C])C1=[C];159.1161:[C]1[C][C][C]([C]([C])C1=[C])[C]([C])[C][C];173.1324:[C]1[C][C]([C])C([C])([C][C])[C]C1([C])[C]=[C];175.1482:[C]1[C][C][C]2C([C])([C][C][C][C]2[C])C1=[C];201.1624:[C]1[C][C][C]2C([C])([C][C][C]C2([C])[C][C])C1=[C];211.1449:[C]([C])[C]([C])[C][N][C]C(C([C][C][C])=[C][O])=O;332.2183:[C]([C])[C]([C])[C][N]C1=[C]C(C(=C([C]C([C])([C]([C])[C])[C][C][C])C1=O)[O])=O;339.268:[C]1[C][C][C]2C([C])([C][C][C]([C])C2([C])[C][C]C(C(=[C])[N][C][C]([C])[C])=O)C1=[C];340.2732:[C]1[C][C][C]2C([C])([C][C][C]([C])C2([C])[C][C]C(C(=[C])[N][C][C]([C])[C])=O)C1=[C] 413.292994108 CNP0252306 C26H39NO3 79.053:[C6H8-H]+;83.0872:[C6H11]+;93.0698:[C7H9]+;95.0849:[C7H11]+;105.0686:[C8H11-2H]+;107.0847:[C8H12-H]+;109.1028:[C8H12]+H+;119.0855:[C9H13-2H]+;121.1004:[C9H14-H]+;133.1006:[C10H15-2H]+;134.1037:[C10H15-H]+;135.1161:[C10H16-H]+;147.116:[C11H17-2H]+;159.1161:[C12H17-2H]+;173.1324:[C13H19-2H]+;175.1482:[C13H20-H]+;201.1624:[C15H22-H]+;211.1449:[C12H18NO2+2H]+H+;332.2183:[C20H30NO3]+;339.268:[C23H35NO-2H]+;340.2732:[C23H35NO-H]+ UHFFFAOYSA OQBIQYAAYLIDNT 344.2128476020964 79.053_214.1;83.0872_190.3;93.0698_271.2;95.0849_309.2;105.0686_413.9;107.0847_432.9;109.1028_233.1;119.0855_299.7;121.1004_432.9;133.1006_471.0;134.1037_218.8;135.1161_233.1;147.116_218.8;159.1161_570.9;173.1324_247.4;175.1482_323.5;201.1624_199.8;211.1449_190.3;332.2183_209.3;339.268_999.0;340.2732_314.0 21 32 1079 1079_CNP0252306 0.8106698568829315 0.6327485524785731 InChI=1S/C26H39NO3/c1-6-7-8-14-27-20-15-21(28)24(30)19(23(20)29)16-26(5)18(3)12-13-25(4)17(2)10-9-11-22(25)26/h15,18,22,27,30H,2,6-14,16H2,1,3-5H3 1492.0;1044.0;1044.0;1044.0;1244.0;796.0;696.0;1244.0;796.0;1244.0;1144.0;796.0;1244.0;1856.0;1856.0;796.0;1408.0;1856.0;1044.0;1508.0;1408.0 2 79.053:C(=[C])([C])[C]([C])[C];83.0872:[C]([C])([C])[C]([C])[C];93.0698:[C]1[C][C][C][C]C1=[C];95.0849:[C]([C])C(=[C])[C]([C])[C];105.0686:[C]1[C][C][C][C]([C])C1=[C];107.0847:[C]1[C][C][C][C]([C])C1=[C];109.1028:[C]1[C][C][C][C]([C])C1=[C];119.0855:[C]1[C][C][C][C]([C][C])C1=[C];121.1004:[C]1[C][C][C]C([C])([C])C1=[C];133.1006:[C]1[C][C][C]([C]([C])C1=[C])[C][C];134.1037:[C]1[C][C][C]([C]([C])C1=[C])[C][C];135.1161:[C]1[C][C][C]C([C])([C][C])C1=[C];147.116:[C]1[C][C][C]C([C])([C][C][C])C1=[C];159.1161:[C]1[C][C][C]([C]([C])C1=[C])[C]([C])[C][C];173.1324:[C]1[C][C]([C])C([C])([C][C])[C]C1([C])[C]=[C];175.1482:[C]1[C][C][C]2C([C])([C][C][C][C]2[C])C1=[C];201.1624:[C]1[C][C][C]2C([C])([C][C][C]C2([C])[C][C])C1=[C];211.1449:[C]([C])[C][C][C][N][C]C(C([C][C][C])=[C][O])=O;332.2183:[C]([C])[C][C][C][N]C1=[C]C(C(=C([C]C([C])([C]([C])[C])[C][C][C])C1=O)[O])=O;339.268:[C]([C])[C][C][N]C(=[C])C([C][C]C1([C])[C]([C])[C][C]C2([C])C(=[C])[C][C][C][C]21)=O;340.2732:[C]([C])[C][C][N]C(=[C])C([C][C]C1([C])[C]([C])[C][C]C2([C])C(=[C])[C][C][C][C]21)=O 413.292994108 CNP0395867 C26H39NO3 79.053:[C6H8-H]+;83.0872:[C6H11]+;93.0698:[C7H9]+;95.0849:[C7H11]+;105.0686:[C8H11-2H]+;107.0847:[C8H12-H]+;109.1028:[C8H12]+H+;119.0855:[C9H13-2H]+;121.1004:[C9H14-H]+;133.1006:[C10H15-2H]+;134.1037:[C10H15-H]+;135.1161:[C10H16-H]+;147.116:[C11H17-2H]+;159.1161:[C12H17-2H]+;173.1324:[C13H19-2H]+;175.1482:[C13H20-H]+;201.1624:[C15H22-H]+;211.1449:[C12H18NO2+2H]+H+;332.2183:[C20H30NO3]+;339.268:[C23H35NO-2H]+;340.2732:[C23H35NO-H]+ UHFFFAOYSA OQKQUYZSWNBEQL 344.2128476020964 79.053_214.1;83.0872_190.3;93.0698_271.2;95.0849_309.2;105.0686_413.9;107.0847_432.9;109.1028_233.1;119.0855_299.7;121.1004_432.9;133.1006_471.0;134.1037_218.8;135.1161_233.1;147.116_218.8;159.1161_570.9;173.1324_247.4;175.1482_323.5;201.1624_199.8;211.1449_190.3;332.2183_209.3;339.268_999.0;340.2732_314.0 21 32 1079 1079_CNP0395867 0.8106698568829315 0.6134742189744622 InChI=1S/C26H39NO3/c1-16(2)11-13-27-20-14-21(28)24(30)19(23(20)29)15-26(6)18(4)10-12-25(5)17(3)8-7-9-22(25)26/h8,14,16,18,22,27,30H,7,9-13,15H2,1-6H3 1492.0;1044.0;1044.0;1044.0;1244.0;796.0;696.0;1244.0;796.0;1244.0;1144.0;796.0;1244.0;1856.0;796.0;1408.0;1856.0;1044.0;1508.0;1408.0 2 79.053:C([C])(=[C])[C]([C])[C];83.0872:[C]([C])([C])[C]([C])[C];93.0698:[C]=1[C][C][C][C]([C])[C]1;95.0849:[C]([C])=C([C])[C]([C])[C];105.0686:[C]=1[C][C][C]C([C])([C])[C]1;107.0847:[C]=1[C][C][C][C]([C])C1[C];109.1028:[C]=1[C][C][C][C]([C])C1[C];119.0855:[C]=1[C][C][C]C([C])([C][C])[C]1;121.1004:[C]=1[C][C][C]C([C])([C])C1[C];133.1006:[C]=1[C][C][C]([C]([C])C1[C])[C][C];134.1037:[C]=1[C][C][C]([C]([C])C1[C])[C][C];135.1161:[C]=1[C][C][C]C([C])([C][C])C1[C];147.116:[C]=1[C][C][C]C([C])([C][C][C][C])[C]1;159.1161:[C]=1[C][C][C]([C]([C])C1[C])[C]([C])[C][C];175.1482:[C]=1[C][C][C]2C([C])([C][C][C]([C])[C]2[C])[C]1;201.1624:[C]=1[C][C][C]2C([C])([C][C][C]([C])C2([C])[C][C])[C]1;211.1449:[C]([C][C]([C])[C])[N][C]C(C([C][C][C])=[C][O])=O;332.2183:[C]([C])[C]C([C])([C]C=1C(C(=[C]C(C1[O])=O)[N][C][C][C]([C])[C])=O)[C]([C])[C];339.268:[C]=1[C][C][C]2C([C])([C][C][C]([C])C2([C])[C][C]C(C(=[C])[N][C][C][C][C])=O)C1[C];340.2732:[C]=1[C][C][C]2C([C])([C][C][C]([C])C2([C])[C][C]C(C(=[C])[N][C][C][C][C])=O)C1[C] 413.292994108 CNP0116312 C26H39NO3 79.053:[C6H8-H]+;83.0872:[C6H11]+;93.0698:[C7H9]+;95.0849:[C7H11]+;105.0686:[C8H11-2H]+;107.0847:[C8H12-H]+;109.1028:[C8H12]+H+;119.0855:[C9H13-2H]+;121.1004:[C9H14-H]+;133.1006:[C10H15-2H]+;134.1037:[C10H15-H]+;135.1161:[C10H16-H]+;147.116:[C11H17-2H]+;159.1161:[C12H17-2H]+;175.1482:[C13H20-H]+;201.1624:[C15H22-H]+;211.1449:[C12H18NO2+2H]+H+;332.2183:[C20H30NO3]+;339.268:[C23H35NO-2H]+;340.2732:[C23H35NO-H]+ UHFFFAOYSA ACOQUBGHQYPJFN 333.7276822151599 79.053_214.1;83.0872_190.3;93.0698_271.2;95.0849_309.2;105.0686_413.9;107.0847_432.9;109.1028_233.1;119.0855_299.7;121.1004_432.9;133.1006_471.0;134.1037_218.8;135.1161_233.1;147.116_218.8;159.1161_570.9;175.1482_323.5;201.1624_199.8;211.1449_190.3;332.2183_209.3;339.268_999.0;340.2732_314.0 20 32 1079 1079_CNP0116312 0.8008715221626944 0.6134742189744622 InChI=1S/C26H39NO3/c1-7-16(2)15-27-20-13-21(28)24(30)19(23(20)29)14-26(6)18(4)11-12-25(5)17(3)9-8-10-22(25)26/h9,13,16,18,22,27,30H,7-8,10-12,14-15H2,1-6H3 1492.0;1044.0;1044.0;1044.0;1244.0;796.0;696.0;1244.0;796.0;1244.0;1144.0;796.0;1244.0;1856.0;796.0;1408.0;1856.0;1044.0;1508.0;1408.0 2 79.053:C([C])(=[C])[C]([C])[C];83.0872:[C]([C])([C])[C]([C])[C];93.0698:[C]=1[C][C][C][C]([C])[C]1;95.0849:[C]([C])=C([C])[C]([C])[C];105.0686:[C]=1[C][C][C]C([C])([C])[C]1;107.0847:[C]=1[C][C][C][C]([C])C1[C];109.1028:[C]=1[C][C][C][C]([C])C1[C];119.0855:[C]=1[C][C][C]C([C])([C][C])[C]1;121.1004:[C]=1[C][C][C]C([C])([C])C1[C];133.1006:[C]=1[C][C][C]([C]([C])C1[C])[C][C];134.1037:[C]=1[C][C][C]([C]([C])C1[C])[C][C];135.1161:[C]=1[C][C][C]C([C])([C][C])C1[C];147.116:[C]=1[C][C][C]C([C])([C][C][C][C])[C]1;159.1161:[C]=1[C][C][C]([C]([C])C1[C])[C]([C])[C][C];175.1482:[C]=1[C][C][C]2C([C])([C][C][C]([C])[C]2[C])[C]1;201.1624:[C]=1[C][C][C]2C([C])([C][C][C]([C])C2([C])[C][C])[C]1;211.1449:[C]([C])[C]([C])[C][N][C]C(C([C][C][C])=[C][O])=O;332.2183:[C]([C])[C]([C])[C][N]C1=[C]C(C(=C([C]C([C])([C]([C])[C])[C][C][C])C1=O)[O])=O;339.268:[C]=1[C][C][C]2C([C])([C][C][C]([C])C2([C])[C][C]C(C(=[C])[N][C][C]([C])[C])=O)C1[C];340.2732:[C]=1[C][C][C]2C([C])([C][C][C]([C])C2([C])[C][C]C(C(=[C])[N][C][C]([C])[C])=O)C1[C] 413.292994108 CNP0130451 C26H39NO3 79.053:[C6H8-H]+;83.0872:[C6H11]+;93.0698:[C7H9]+;95.0849:[C7H11]+;105.0686:[C8H11-2H]+;107.0847:[C8H12-H]+;109.1028:[C8H12]+H+;119.0855:[C9H13-2H]+;121.1004:[C9H14-H]+;133.1006:[C10H15-2H]+;134.1037:[C10H15-H]+;135.1161:[C10H16-H]+;147.116:[C11H17-2H]+;159.1161:[C12H17-2H]+;175.1482:[C13H20-H]+;201.1624:[C15H22-H]+;211.1449:[C12H18NO2+2H]+H+;332.2183:[C20H30NO3]+;339.268:[C23H35NO-2H]+;340.2732:[C23H35NO-H]+ UHFFFAOYSA JCVDOCLIEFORNI 333.7276822151599 79.053_214.1;83.0872_190.3;93.0698_271.2;95.0849_309.2;105.0686_413.9;107.0847_432.9;109.1028_233.1;119.0855_299.7;121.1004_432.9;133.1006_471.0;134.1037_218.8;135.1161_233.1;147.116_218.8;159.1161_570.9;175.1482_323.5;201.1624_199.8;211.1449_190.3;332.2183_209.3;339.268_999.0;340.2732_314.0 20 32 1079 1079_CNP0130451 0.8008715221626944 0.6134742189744622 InChI=1S/C26H39NO3/c1-6-7-8-14-27-20-15-21(28)24(30)19(23(20)29)16-26(5)18(3)12-13-25(4)17(2)10-9-11-22(25)26/h10,15,18,22,27,30H,6-9,11-14,16H2,1-5H3 1492.0;1044.0;1044.0;1044.0;1244.0;796.0;696.0;1244.0;796.0;1244.0;1144.0;796.0;1244.0;1856.0;796.0;1408.0;1856.0;1044.0;1508.0;1408.0 2 79.053:C([C])(=[C])[C]([C])[C];83.0872:[C]([C])([C])[C]([C])[C];93.0698:[C]=1[C][C][C][C]([C])[C]1;95.0849:[C]([C])=C([C])[C]([C])[C];105.0686:[C]=1[C][C][C]C([C])([C])[C]1;107.0847:[C]=1[C][C][C][C]([C])C1[C];109.1028:[C]=1[C][C][C][C]([C])C1[C];119.0855:[C]=1[C][C][C]C([C])([C][C])[C]1;121.1004:[C]=1[C][C][C]C([C])([C])C1[C];133.1006:[C]=1[C][C][C]([C]([C])C1[C])[C][C];134.1037:[C]=1[C][C][C]([C]([C])C1[C])[C][C];135.1161:[C]=1[C][C][C]C([C])([C][C])C1[C];147.116:[C]=1[C][C][C]C([C])([C][C][C][C])[C]1;159.1161:[C]=1[C][C][C]([C]([C])C1[C])[C]([C])[C][C];175.1482:[C]=1[C][C][C]2C([C])([C][C][C]([C])[C]2[C])[C]1;201.1624:[C]=1[C][C][C]2C([C])([C][C][C]([C])C2([C])[C][C])[C]1;211.1449:[C]([C])[C][C][C][N][C]C(C([C][C][C])=[C][O])=O;332.2183:[C]([C])[C][C][C][N]C1=[C]C(C(=C([C]C([C])([C]([C])[C])[C][C][C])C1=O)[O])=O;339.268:[C]([C])[C][C][N]C(=[C])C([C][C]C1([C])[C]([C])[C][C]C2([C])C([C])=[C][C][C][C]21)=O;340.2732:[C]([C])[C][C][N]C(=[C])C([C][C]C1([C])[C]([C])[C][C]C2([C])C([C])=[C][C][C][C]21)=O 413.292994108 CNP0435375 C26H39NO3 79.053:[C6H8-H]+;83.0872:[C6H11]+;93.0698:[C7H9]+;95.0849:[C7H11]+;105.0686:[C8H11-2H]+;107.0847:[C8H12-H]+;109.1028:[C8H12]+H+;119.0855:[C9H13-2H]+;121.1004:[C9H14-H]+;133.1006:[C10H15-2H]+;134.1037:[C10H15-H]+;135.1161:[C10H16-H]+;147.116:[C11H17-2H]+;159.1161:[C12H17-2H]+;175.1482:[C13H20-H]+;201.1624:[C15H22-H]+;211.1449:[C12H18NO2+2H]+H+;332.2183:[C20H30NO3]+;339.268:[C23H35NO-2H]+;340.2732:[C23H35NO-H]+ UHFFFAOYSA WLAKCIVVVFGUDO 333.7276822151599 79.053_214.1;83.0872_190.3;93.0698_271.2;95.0849_309.2;105.0686_413.9;107.0847_432.9;109.1028_233.1;119.0855_299.7;121.1004_432.9;133.1006_471.0;134.1037_218.8;135.1161_233.1;147.116_218.8;159.1161_570.9;175.1482_323.5;201.1624_199.8;211.1449_190.3;332.2183_209.3;339.268_999.0;340.2732_314.0 20 32 1079 1079_CNP0435375 0.8008715221626944 0.6016249970116639 InChI=1S/C26H39NO3/c1-7-16(2)15-27-21-13-22(28)24(30)18(23(21)29)14-26(6)17(3)10-11-19-20(26)9-8-12-25(19,4)5/h11,13,16-17,20,27,30H,7-10,12,14-15H2,1-6H3 1492.0;796.0;1408.0;1044.0;1244.0;1044.0;960.0;1244.0;796.0;1244.0;1144.0;796.0;1244.0;1856.0;796.0;1408.0;1856.0;1044.0;1508.0;1408.0 2 79.053:[C]([C][C][C])=[C][C];83.0872:[C][C][C][C]([C])[C];93.0698:[C]1[C][C][C]([C])[C][C]1;95.0849:[C]([C])C([C])([C])[C]=[C];105.0686:[C]1[C][C][C]([C])C(=[C])[C]1;107.0847:[C]1[C][C][C]([C])C(=[C])[C]1;109.1028:[C]1[C][C]C([C])([C])[C][C]1;119.0855:[C]=1[C][C]([C])C([C])([C])[C][C]1;121.1004:[C]1[C][C]C([C])([C])C(=[C])[C]1;133.1006:[C]=1[C][C]([C])C([C])([C])[C]([C])[C]1;134.1037:[C]=1[C][C]([C])C([C])([C])[C]([C])[C]1;135.1161:[C]1[C][C]C([C])([C])C(=[C][C])[C]1;147.116:[C]1[C][C]C([C])([C])C(=[C][C][C])[C]1;173.1324:[C]([C][C])[C]1[C]=[C][C][C]([C])C1([C])[C][C];175.1482:[C]1[C][C]C([C])([C])C2=[C][C][C][C]([C])[C]12;201.1624:[C]1[C][C]C([C])([C])C2=[C][C][C]C([C])([C][C])[C]12;211.1449:[C]([C])[C]([C])[C][N][C]C(C([C][C][C])=[C][O])=O;332.2183:[C]([C])[C]([C])[C][N]C1=[C]C(C(=C([C]C([C])([C]([C])[C])[C][C][C])C1=O)[O])=O;339.268:[C]1[C][C]C([C])([C])C2=[C][C][C]([C])C([C])([C][C]C(C(=[C])[N][C][C]([C])[C])=O)[C]12;340.2732:[C]1[C][C]C([C])([C])C2=[C][C][C]([C])C([C])([C][C]C(C(=[C])[N][C][C]([C])[C])=O)[C]12 413.292994108 CNP0143584 C26H39NO3 79.053:[C6H8-H]+;83.0872:[C6H12-H]+;93.0698:[C7H10-H]+;95.0849:[C7H11]+;105.0686:[C8H11-2H]+;107.0847:[C8H11]+;109.1028:[C8H13]+;119.0855:[C9H13-2H]+;121.1004:[C9H14-H]+;133.1006:[C10H15-2H]+;134.1037:[C10H15-H]+;135.1161:[C10H16-H]+;147.116:[C11H17-2H]+;173.1324:[C13H19-2H]+;175.1482:[C13H20-H]+;201.1624:[C15H22-H]+;211.1449:[C12H18NO2+2H]+H+;332.2183:[C20H30NO3]+;339.268:[C23H35NO-2H]+;340.2732:[C23H35NO-H]+ UHFFFAOYSA NAXWCXIIGZMBKS 327.2817497547736 79.053_214.1;83.0872_190.3;93.0698_271.2;95.0849_309.2;105.0686_413.9;107.0847_432.9;109.1028_233.1;119.0855_299.7;121.1004_432.9;133.1006_471.0;134.1037_218.8;135.1161_233.1;147.116_218.8;173.1324_247.4;175.1482_323.5;201.1624_199.8;211.1449_190.3;332.2183_209.3;339.268_999.0;340.2732_314.0 20 32 1079 1079_CNP0143584 0.7951946021640472 0.6016249970116639 InChI=1S/C26H39NO3/c1-16(2)11-13-27-21-14-22(28)24(30)18(23(21)29)15-26(6)17(3)9-10-19-20(26)8-7-12-25(19,4)5/h10,14,16-17,20,27,30H,7-9,11-13,15H2,1-6H3 1492.0;796.0;1408.0;1044.0;1244.0;1044.0;960.0;1244.0;796.0;1244.0;1144.0;796.0;1244.0;1856.0;796.0;1408.0;1856.0;1044.0;1508.0;1408.0 2 79.053:[C]([C][C][C])=[C][C];83.0872:[C][C][C][C]([C])[C];93.0698:[C]1[C][C][C]([C])[C][C]1;95.0849:[C]([C])C([C])([C])[C]=[C];105.0686:[C]1[C][C][C]([C])C(=[C])[C]1;107.0847:[C]1[C][C][C]([C])C(=[C])[C]1;109.1028:[C]1[C][C]C([C])([C])[C][C]1;119.0855:[C]=1[C][C]([C])C([C])([C])[C][C]1;121.1004:[C]1[C][C]C([C])([C])C(=[C])[C]1;133.1006:[C]=1[C][C]([C])C([C])([C])[C]([C])[C]1;134.1037:[C]=1[C][C]([C])C([C])([C])[C]([C])[C]1;135.1161:[C]1[C][C]C([C])([C])C(=[C][C])[C]1;147.116:[C]1[C][C]C([C])([C])C(=[C][C][C])[C]1;173.1324:[C]([C][C])[C]1[C]=[C][C][C]([C])C1([C])[C][C];175.1482:[C]1[C][C]C([C])([C])C2=[C][C][C][C]([C])[C]12;201.1624:[C]1[C][C]C([C])([C])C2=[C][C][C]C([C])([C][C])[C]12;211.1449:[C]([C][C]([C])[C])[N][C]C(C([C][C][C])=[C][O])=O;332.2183:[C]([C])[C]C([C])([C]C=1C(C(=[C]C(C1[O])=O)[N][C][C][C]([C])[C])=O)[C]([C])[C];339.268:[C]1[C][C]C([C])([C])C2=[C][C][C]([C])C([C])([C][C]C(C(=[C])[N][C][C][C][C])=O)[C]12;340.2732:[C]1[C][C]C([C])([C])C2=[C][C][C]([C])C([C])([C][C]C(C(=[C])[N][C][C][C][C])=O)[C]12 413.292994108 CNP0404961 C26H39NO3 79.053:[C6H8-H]+;83.0872:[C6H12-H]+;93.0698:[C7H10-H]+;95.0849:[C7H11]+;105.0686:[C8H11-2H]+;107.0847:[C8H11]+;109.1028:[C8H13]+;119.0855:[C9H13-2H]+;121.1004:[C9H14-H]+;133.1006:[C10H15-2H]+;134.1037:[C10H15-H]+;135.1161:[C10H16-H]+;147.116:[C11H17-2H]+;173.1324:[C13H19-2H]+;175.1482:[C13H20-H]+;201.1624:[C15H22-H]+;211.1449:[C12H18NO2+2H]+H+;332.2183:[C20H30NO3]+;339.268:[C23H35NO-2H]+;340.2732:[C23H35NO-H]+ UHFFFAOYSA PCPNXIVFZOIXJX 327.2817497547736 79.053_214.1;83.0872_190.3;93.0698_271.2;95.0849_309.2;105.0686_413.9;107.0847_432.9;109.1028_233.1;119.0855_299.7;121.1004_432.9;133.1006_471.0;134.1037_218.8;135.1161_233.1;147.116_218.8;173.1324_247.4;175.1482_323.5;201.1624_199.8;211.1449_190.3;332.2183_209.3;339.268_999.0;340.2732_314.0 20 32 1079 1079_CNP0404961 0.7951946021640472 0.545109245007481 InChI=1S/C24H36N4O2/c1-26-11-9-20(10-12-26)27-14-17-13-19(16-27)23-21(7-8-22(29)28(23)15-17)25-24(30)18-5-3-2-4-6-18/h7-8,17-20H,2-6,9-16H2,1H3,(H,25,30)/p+1 348.0;973.0;1073.0;1320.0;1584.0;1549.0;1520.0;1001.0;1320.0;1158.0;448.0;1213.0;1113.0 2 83.0872:[C]1[C][C][C][C][C]1;93.0698:[C]1[C][C][C][C]([C]1)[C];95.0849:[C]1[C][C][C][C]([C]1)[C];121.1004:[C]1[C][C][C][C]([C]1)[C]=[N+][c];134.1037:[C]1[C][C][C][C]([C]1)[C]=[N+][c][c];135.1161:[C]1([C][C][C]N([C]1)[C]([C])[C])[C];145.0999:[C]1[C][C][C][C]([C]1)[C]=[N+][c][c][c];147.0795:[c]1[c][c]c2[C][C][C][C]n2c1=O;147.116:[C]1[C][C][C][C]([C]1)[C]=[N+][c][c][c];177.1295:[C]1[C][C]([C][C][N]1)N2[C][C]([C][C][C]2)[C];332.2183:[c]1[c]c(c2[C]3[C][C]([C]N([C]3)[C]4[C][C]N([C])[C][C]4)[C]n2c1=O)[N+]=[C][O];339.268:[C]1[C][C][C][C]([C]1)[C]=[N+][c]c2[C]3[C][C]([C]N([C]3)[C]4[C][C]N([C])[C][C]4)[C]n2;340.2732:[C]1[C][C][C][C]([C]1)[C]=[N+][c]c2[C]3[C][C]([C]N([C]3)[C]4[C][C]N([C])[C][C]4)[C]n2 413.29110284409 CNP0023242 C24H37N4O2+ 83.0872:[C6H11]+;93.0698:[C7H9]+;95.0849:[C7H9+H]+H+;121.1004:[C8H11N]+;134.1037:[C9H12N]+;135.1161:[C9H15N-2H]+;145.0999:[C10H13N-2H]+;147.0795:[C9H8NO]+H+;147.116:[C10H13N]+;177.1295:[C11H19N2-2H]+;332.2183:[C18H26N4O2+H]+H+;339.268:[C21H33N4-2H]+;340.2732:[C21H33N4-H]+ UHFFFAOYSA JNKHOYRPVPFPQZ 296.53739189645603 83.0872_190.3;93.0698_271.2;95.0849_309.2;121.1004_432.9;134.1037_218.8;135.1161_233.1;145.0999_432.9;147.0795_261.6;147.116_218.8;177.1295_228.3;332.2183_209.3;339.268_999.0;340.2732_314.0 13 32 1079 1079_CNP0023242 0.7485023090090959 0.4869610592625702 InChI=1S/C26H39NO3/c1-7-9-12-30-26(6)15-21(25(29)27-26)24(28)23-20(17(4)8-2)11-10-19-14-16(3)13-18(5)22(19)23/h8,10-11,15-16,18-20,22-23H,7,9,12-14H2,1-6H3,(H,27,29) 1044.0;796.0;796.0;696.0;1244.0;1044.0;796.0;1244.0;1044.0;1044.0;1044.0;796.0;796.0;1656.0;1044.0;1244.0;1244.0;1044.0;1044.0;796.0;1492.0;896.0 2 79.053:[C](=[C])[C]C([C])=[C];83.0872:[C]([C])([C][C][C])[C];93.0698:[C]([C])=C([C])[C][C]=[C];95.0849:[C]([C])=C([C])[C][C]=[C];105.0686:[C]([C])=C([C])[C]([C]=[C])[C];107.0847:[C]([C])=C([C])[C]([C]=[C])[C];109.1028:[C]1([C])[C][C]([C])[C][C][C]1;119.0855:[C]=[C][C]1[C][C][C][C]([C])[C]1;121.1004:[C]=[C][C]1[C][C][C][C]([C])[C]1;133.1006:[C]([C])=C([C])[C]1[C]=[C][C][C][C]1;134.1037:[C]([C])=C([C])[C]1[C]=[C][C][C][C]1;135.1161:[C]=[C][C]1[C][C]([C])[C][C]([C])[C]1;145.0999:[C]([C])[C][C]O[C]([C])N=[C][O];147.0795:[C]([C])=C([C])[C]([C])[C]C([C]=[C])=O;147.116:[C]([C])=C([C])[C]1[C]=[C][C]([C])[C][C]1;159.1161:[C]([C])=C([C])[C]1[C]=[C][C][C]([C][C])[C]1;173.1324:[C]([C])=C([C])[C]1[C]=[C][C][C]([C]([C])[C])[C]1;175.1482:[C]([C])=C([C])[C]1[C]=[C][C][C]([C]([C])[C])[C]1;177.1295:[C]=[C][C]1[C][C]([C])[C][C]([C])[C]1[C][C]=O;201.1624:[C]1=[C][C]2[C][C]([C])[C][C]([C])[C]2[C][C]1C([C])=[C];252.1587:[C]([C])[C][C]OC1([C])[C]=C(C([C][C][C][C])=O)C(=N1)[O];332.2183:[C]1=[C][C]2[C][C]([C])[C][C]([C])[C]2[C]([C]1)C(C3=[C]C([C])(N=C3[O])O[C][C])=O 413.292994108 CNP0079686 C26H39NO3 79.053:[C6H7]+;83.0872:[C6H12-H]+;93.0698:[C7H10-H]+;95.0849:[C7H10]+H+;105.0686:[C8H11-2H]+;107.0847:[C8H11]+;109.1028:[C8H14-H]+;119.0855:[C9H13-2H]+;121.1004:[C9H13]+;133.1006:[C10H13]+;134.1037:[C10H13]+H+;135.1161:[C10H16-H]+;145.0999:[C7H13NO2+H]+H+;147.0795:[C10H11O]+;147.116:[C11H15]+;159.1161:[C12H17-2H]+;173.1324:[C13H19-2H]+;175.1482:[C13H19]+;177.1295:[C12H17O]+;201.1624:[C15H22-H]+;252.1587:[C14H20NO3+H]+H+;332.2183:[C20H27NO3+2H]+H+ UHFFFAOYSA GWCZUVDYXOILJA 264.9049961845288 79.053_214.1;83.0872_190.3;93.0698_271.2;95.0849_309.2;105.0686_413.9;107.0847_432.9;109.1028_233.1;119.0855_299.7;121.1004_432.9;133.1006_471.0;134.1037_218.8;135.1161_233.1;145.0999_432.9;147.0795_261.6;147.116_218.8;159.1161_570.9;173.1324_247.4;175.1482_323.5;177.1295_228.3;201.1624_199.8;252.1587_228.3;332.2183_209.3 22 32 1079 1079_CNP0079686 0.7629412939317556 0.4454630233713849 InChI=1S/C26H39NO3/c1-8-17(5)21-18(6)13-25(7)12-16(4)9-10-20(25)22(21)23(28)19-14-26(30,11-15(2)3)27-24(19)29/h8,13-16,20-22,30H,9-12H2,1-7H3,(H,27,29) 1244.0;1144.0;1044.0;960.0;796.0;696.0;1244.0;1044.0;1244.0;1144.0;1044.0;1244.0;1592.0;1244.0;1244.0;796.0;1160.0;796.0;1592.0;1144.0 2 79.053:[C]([C])=C([C])[C][C];83.0872:[C]([C])=C([C])[C][C];93.0698:C([C])(=[C])[C]C([C])=[C];95.0849:[C]([C])=C([C])[C][C][C];107.0847:[C]([C])=C([C])[C]C([C])=[C];109.1028:[C]([C])=C([C])[C]C([C])=[C];119.0855:[C]([C])=C([C])[C](C([C])=[C])[C];121.1004:[C]([C])=C([C])[C](C([C])=[C])[C];133.1006:[C]1[C][C][C]C([C])([C]=[C][C])[C]1;134.1037:[C]1[C][C][C]C([C])([C]=[C][C])[C]1;135.1161:[C]1[C][C][C]C([C])([C]=[C][C])[C]1;147.0795:[C]([C])=C([C])[C](C([C])=[C])[C][C]=O;147.116:[C]([C])=C([C])[C]C([C])=[C][C]([C])[C];159.1161:[C]([C])=C([C])[C]1C([C])=[C][C]([C])[C][C]1;173.1324:[C]([C])=C([C])[C]1C([C])=[C][C]([C])[C]([C])[C]1;175.1482:[C]1[C][C]([C])[C]C2([C])[C]=C([C])[C][C][C]12;201.1624:[C]1[C][C]([C])[C]C2([C])[C]=C([C])[C]([C][C])[C][C]12;215.1788:[C]1[C][C]([C])[C]C2([C])[C]=C([C])[C](C([C])=[C])[C][C]12;252.1587:[C]([C])([C])[C]C1([C]=C(C([C][C][C]([C])[C])=O)C(=N1)[O])[O];332.2183:[C]1[C][C]([C])[C]C([C])([C]=[C][C])[C]1[C]C(C2=[C]C([C][C][C])(N=C2[O])[O])=O 413.292994108 CNP0233006 C26H39NO3 79.053:[C6H9-2H]+;83.0872:[C6H9+H]+H+;93.0698:[C7H9]+;95.0849:[C7H11]+;107.0847:[C8H12-H]+;109.1028:[C8H12]+H+;119.0855:[C9H13-2H]+;121.1004:[C9H13]+;133.1006:[C10H15-2H]+;134.1037:[C10H15-H]+;135.1161:[C10H15]+;147.0795:[C10H13O-2H]+;147.116:[C11H17-2H]+;159.1161:[C12H17-2H]+;173.1324:[C13H19-2H]+;175.1482:[C13H20-H]+;201.1624:[C15H23-2H]+;215.1788:[C16H24-H]+;252.1587:[C14H19NO3+2H]+H+;332.2183:[C20H28NO3+H]+H+ UHFFFAOYSA DNVVVGHIEYBFCF 242.33021976181607 79.053_214.1;83.0872_190.3;93.0698_271.2;95.0849_309.2;107.0847_432.9;109.1028_233.1;119.0855_299.7;121.1004_432.9;133.1006_471.0;134.1037_218.8;135.1161_233.1;147.0795_261.6;147.116_218.8;159.1161_570.9;173.1324_247.4;175.1482_323.5;201.1624_199.8;215.1788_252.1;252.1587_228.3;332.2183_209.3 20 32 1079 1079_CNP0233006 0.7591638855793509 0.2827733441535487 InChI=1S/C24H36N4O2/c1-26-11-9-20(10-12-26)27-14-17-13-19(16-27)22-8-7-21(24(30)28(22)15-17)25-23(29)18-5-3-2-4-6-18/h7-8,17-20H,2-6,9-16H2,1H3,(H,25,29)/p+1 1570.0;348.0;973.0;1073.0;1713.0;1320.0;1056.0;1056.0;1520.0;1001.0;1320.0;1158.0;448.0 2 79.053:[c]([c])[c][C]([C])[C];83.0872:[C]1[C][C][C][C][C]1;93.0698:[C]1[C][C][C][C]([C]1)[C];95.0849:[C]1[C][C][C][C]([C]1)[C];105.0686:[c]([c])c1[C][C][C][C]n1;121.1004:[C]1[C][C][C][C]([C]1)[C]=[N+][c];134.1037:[C]1[C][C][C][C]([C]1)[C]=[N+][c][c];135.1161:[C]1[C][C][C][C]([C]1)[C]=[N+][c][c];145.0999:[C]1[C][C][C][C]([C]1)[C]=[N+][c][c][c];147.0795:[c]1[c][c]c(n2[C][C][C][C]c12)=O;147.116:[C]1[C][C][C][C]([C]1)[C]=[N+][c][c][c];177.1295:[C]1[C][C]([C][C][N]1)N2[C][C]([C][C][C]2)[C];332.2183:[c]1[c]c(c(n2[C][C]3[C][C]([C]N([C]3)[C]4[C][C]N([C])[C][C]4)c12)=O)[N+]=[C][O] 413.29110284409 CNP0245983 C24H37N4O2+ 79.053:[C6H7]+;83.0872:[C6H11]+;93.0698:[C7H9]+;95.0849:[C7H9+H]+H+;105.0686:[C7H8N-H]+;121.1004:[C8H11N]+;134.1037:[C9H12N]+;135.1161:[C9H12N]+H+;145.0999:[C10H13N-2H]+;147.0795:[C9H8NO]+H+;147.116:[C10H13N]+;177.1295:[C11H19N2-2H]+;332.2183:[C18H26N4O2+H]+H+ UHFFFAOYSA GZAYZOFPEXKEJS 153.82764233246775 79.053_214.1;83.0872_190.3;93.0698_271.2;95.0849_309.2;105.0686_413.9;121.1004_432.9;134.1037_218.8;135.1161_233.1;145.0999_432.9;147.0795_261.6;147.116_218.8;177.1295_228.3;332.2183_209.3 13 32 1079 1079_CNP0245983 0.6163022725363804 1.0 InChI=1S/C26H41NO4/c1-9-11-23(30-8)25(28)27-22(7)15-18(3)14-17(2)12-10-13-19(4)24-20(5)16-21(6)26(29)31-24/h10-12,14-15,19-22,24H,9,13,16H2,1-8H3,(H,27,28) 960.0;796.0;696.0;653.0;796.0;696.0;753.0;653.0;753.0;448.0;1256.0;753.0;1056.0;1256.0;1213.0;1213.0;808.0;1256.0;1268.0;1168.0;360.0;460.0 2 95.0869:[C](=[C][C][C][C])[C][C];105.0692:[C](=[C])C([C])=[C]C([C])=[C];107.086:[C](=[C])C([C])=[C]C([C])=[C];109.1014:[C]([C])=[C]C([C])=[C][C][C];119.0854:[C](=[C][C])C([C])=[C]C([C])=[C];121.1003:[C](=[C][C])C([C])=[C]C([C])=[C];133.1012:[C](=[C])C([C])=[C]C([C])=[C][C][C];135.117:[C](=[C])C([C])=[C]C([C])=[C][C][C];147.1158:[C](=[C][C])C([C])=[C]C([C])=[C][C][C];155.0848:[C]([C])[C]=C(C(=N[C][C])[O])O[C];159.117:[C](=[C][C][C]([C])[C])C([C])=[C]C([C])=[C];175.147:[C](=[C][C][C][C])C([C])=[C]C([C])=[C][C][C];177.1293:[C](=[C][C][C]([C])[C][O])C([C])=[C]C([C])=[C];201.1623:[C](=[C][C][C]([C])[C][C]([C])[C])C([C])=[C]C([C])=[C];215.1806:[C](=[C][C][C]([C])[C][C][C])C([C])=[C]C([C])=[C][C][C];229.1974:[C](=[C][C][C]([C])[C][C]([C])[C])C([C])=[C]C([C])=[C][C][C];243.1751:[C]([C])[C]=C([C]=N[C]([C])[C]=C([C])[C]=C([C])[C]=[C])O[C];321.256:[C](=[C][C][C]([C])[C]([C]([C])[C][C][C])[O])C([C])=[C]C([C])=[C][C]([C])N=[C][O];339.2704:[C]([C])[C]=C([C]=N[C]([C])[C]=C([C])[C]=C([C])[C]=[C][C][C]([C])[C][C]([C])[C])O[C];340.2724:[C]([C])[C]=C([C]=N[C]([C])[C]=C([C])[C]=C([C])[C]=[C][C][C]([C])[C][C]([C])[C])O[C];414.2995:[C]([C])[C]=C([C]=N[C]([C])[C]=C([C])[C]=C([C])[C]=[C][C][C]([C])[C]1[C]([C])[C][C]([C])C(=O)O1)O[C];415.3046:[C]([C])[C]=C([C]=N[C]([C])[C]=C([C])[C]=C([C])[C]=[C][C][C]([C])[C]1[C]([C])[C][C]([C])C(=O)O1)O[C] 431.303558792 CNP0129164 C26H41NO4 95.0869:[C7H11]+;105.0692:[C8H10-H]+;107.086:[C8H10]+H+;109.1014:[C8H12]+H+;119.0854:[C9H12-H]+;121.1003:[C9H12]+H+;133.1012:[C10H14-H]+;135.117:[C10H14]+H+;147.1158:[C11H16-H]+;155.0848:[C8H14NO2-H]+;159.117:[C12H17-2H]+;175.147:[C13H20-H]+;177.1293:[C12H17O]+;201.1623:[C15H23-2H]+;215.1806:[C16H25-2H]+;229.1974:[C17H27-2H]+;243.1751:[C16H22NO-H]+;321.256:[C20H32NO2+2H]+H+;339.2704:[C23H35NO-2H]+;340.2724:[C23H35NO-H]+;414.2995:[C26H39NO3]+H+;415.3046:[C26H39NO3+H]+H+ UHFFFAOYSA KJDLCCSAVYUQIT 519.8105660964565 95.0869_87.2;105.0692_237.9;107.086_125.3;109.1014_253.7;119.0854_123.7;121.1003_79.3;133.1012_222.0;135.117_190.3;147.1158_80.9;155.0848_74.5;159.117_125.3;175.147_106.2;177.1293_65.0;201.1623_158.6;215.1806_92.0;229.1974_69.8;243.1751_82.5;321.256_122.1;339.2704_95.1;340.2724_63.4;414.2995_999.0;415.3046_237.9 22 30 1081 1081_CNP0129164 1.0 0.8930482913860789 InChI=1S/C24H38N4O3/c1-15(2)14-21(25)24(31)28-12-10-19(11-13-28)23(30)26-17(5)22(29)27-20-8-6-18(7-9-20)16(3)4/h6-9,15-17,19,21H,10-14,25H2,1-5H3,(H,26,30)(H,27,29)/p+1 1224.0;653.0;853.0;1324.0;305.0;405.0;1091.0;653.0;1048.0;810.0;1266.0;1366.0;1161.0;613.0;713.0;696.0;360.0;460.0 2 95.0869:[c][c]c([c])[C]([C])[C];105.0692:[c]1[c]c([c][c][c]1)[C][C];107.086:[c]1[c]c([c][c][c]1)[C][C];109.1014:[c][c]c([c][c])[C]([C])[C];119.0854:[c]1[c]c([c][c][c]1)[C]([C])[C];121.1003:[c]1[c]c([c][c][c]1)[C]([C])[C];147.1158:[c]1[c]c([c][c]c1[N][C])[C]([C])[C];155.0848:[C]1[C][C]([C][C]N1[C]=O)C(=[N])[O];175.147:[c]1[c]c([c][c]c1[N][C][C][C])[C]([C])[C];185.1322:[C]1[C][C]([C][C][N]1)C(=N[C]([C])[C]=O)[O];199.148:[C]([C][C][C][O])[N]C([C]([C][C]([C])[C])[N+])=O;201.1623:[C]([C][C][C][O])[N]C([C]([C][C]([C])[C])[N+])=O;215.1806:[C]1[C][C]([C][C]N1C([C]([C][C][C])[N+])=O)[C][O];227.1788:[C]1[C][C]([C][C]N1C([C]([C][C]([C])[C])[N+])=O)[C][O];229.1974:[C]1[C][C]([C][C]N1C([C]([C][C]([C])[C])[N+])=O)[C][O];301.1415:[c]1[c][c][c][c]c1[N]C([C]([C])N=C([C]2[C][C]N([C][C]2)[C]=O)[O])=O;414.2995:[c]1[c]c([c][c]c1[N]C([C]([C])N=[C][C]2[C][C]N([C][C]2)C([C]([C][C]([C])[C])[N+])=O)=O)[C]([C])[C];415.3046:[c]1[c]c([c][c]c1[N]C([C]([C])N=[C][C]2[C][C]N([C][C]2)C([C]([C][C]([C])[C])[N+])=O)=O)[C]([C])[C] 431.30166752809 CNP0207412 C24H39N4O3+ 95.0869:[C7H10]+H+;105.0692:[C8H8]+H+;107.086:[C8H8+2H]+H+;109.1014:[C8H11+H]+H+;119.0854:[C9H11]+;121.1003:[C9H11+H]+H+;147.1158:[C10H12N]+H+;155.0848:[C7H10N2O2]+H+;175.147:[C12H16N]+H+;185.1322:[C9H14N2O2+2H]+H+;199.148:[C10H19N2O2]+;201.1623:[C10H19N2O2+H]+H+;215.1806:[C11H20N2O2+2H]+H+;227.1788:[C12H23N2O2]+;229.1974:[C12H23N2O2+H]+H+;301.1415:[C16H19N3O3]+;414.2995:[C24H37N4O2]+H+;415.3046:[C24H37N4O2+H]+H+ UHFFFAOYSA QCCOGVDURJXZER 464.21593789687086 95.0869_87.2;105.0692_237.9;107.086_125.3;109.1014_253.7;119.0854_123.7;121.1003_79.3;147.1158_80.9;155.0848_74.5;175.147_106.2;185.1322_79.3;199.148_74.5;201.1623_158.6;215.1806_92.0;227.1788_71.4;229.1974_69.8;301.1415_95.1;414.2995_999.0;415.3046_237.9 18 30 1081 1081_CNP0207412 0.9464238489462463 0.8603512809560541 InChI=1S/C26H41NO4/c1-19(9-8-10-20(2)23(28)13-15-26(3,4)30)11-12-21-17-24(29)25(31-7)18-22(21)14-16-27(5)6/h11,13,15,17-18,20,29-30H,8-10,12,14,16H2,1-7H3 796.0;1772.0;1572.0;796.0;1772.0;1572.0;1672.0;1772.0;1529.0;1672.0;796.0;808.0;1729.0;1784.0;1684.0;360.0;460.0 2 95.0869:[C]([C][C])C([C])=[C][C];105.0692:[C]([C])C([C])=[C][C][c][c];107.086:[C]([C])C([C])=[C][C][c][c];109.1014:[C]([C][C][C][C])C([C])=[C];119.0854:[C]([C][C])C([C])=[C][C][c][c];121.1003:[C]([C][C])C([C])=[C][C][c][c];135.117:[C]([C][C][C][C])C([C])=[C][C][c];147.1158:[C]([C][C][C][C])C([C])=[C][C][c][c];155.0848:[C]([C][c][c]c([c][O])O[C])[N][C];175.147:[C]([C]=[C][C])c([c])c([C][C]N([C])[C])[c];177.1293:[C]([C][C][C]([C])C([C]=[C])=O)C([C])=[C][C];243.1751:[C]([C]=C([C])[C])c1[c][c]c([c]c1[C][C]N([C])[C])O[C];321.256:[C]([C][C][C]([C])C([C]=[C]C([C])([C])[O])=O)C([C])=[C][C][c][c][C][C][N][C];339.2704:[C]([C][C][C]([C])C([C]=[C][C]([C])[C])=O)C([C])=[C][C]c([c])c([C][C]N([C])[C])[c];340.2724:[C]([C][C][C]([C])C([C]=[C][C]([C])[C])=O)C([C])=[C][C]c([c])c([C][C]N([C])[C])[c];414.2995:[C]([C][C][C]([C])C([C]=[C]C([C])([C])[O])=O)C([C])=[C][C]c1[c][c]c([c]c1[C][C]N([C])[C])O[C];415.3046:[C]([C][C][C]([C])C([C]=[C]C([C])([C])[O])=O)C([C])=[C][C]c1[c][c]c([c]c1[C][C]N([C])[C])O[C] 431.303558792 CNP0436039 C26H41NO4 95.0869:[C7H12-H]+;105.0692:[C8H11-2H]+;107.086:[C8H11]+;109.1014:[C8H14-H]+;119.0854:[C9H13-2H]+;121.1003:[C9H13]+;135.117:[C10H16-H]+;147.1158:[C11H17-2H]+;155.0848:[C8H12NO2]+H+;175.147:[C12H18N-H]+;177.1293:[C12H18O-H]+;243.1751:[C16H22NO-H]+;321.256:[C20H32NO2+2H]+H+;339.2704:[C23H35NO-2H]+;340.2724:[C23H35NO-H]+;414.2995:[C26H39NO3]+H+;415.3046:[C26H39NO3+H]+H+ UHFFFAOYSA YBVPYQFUOBBQTF 447.2196863955779 95.0869_87.2;105.0692_237.9;107.086_125.3;109.1014_253.7;119.0854_123.7;121.1003_79.3;135.117_190.3;147.1158_80.9;155.0848_74.5;175.147_106.2;177.1293_65.0;243.1751_82.5;321.256_122.1;339.2704_95.1;340.2724_63.4;414.2995_999.0;415.3046_237.9 17 30 1081 1081_CNP0436039 0.9118515208988411 0.8346171278640488 InChI=1S/C26H41NO4/c1-5-6-7-10-13-22-16-18-23(19-17-22)27-21-20-26(30-3,31-4)24(27)14-11-8-9-12-15-25(28)29-2/h8,11,16-19,24H,5-7,9-10,12-15,20-21H2,1-4H3 1001.0;653.0;853.0;1324.0;653.0;853.0;653.0;853.0;753.0;653.0;1017.0;1117.0;610.0;753.0;753.0;1101.0;1101.0;1213.0;1772.0;808.0;708.0;843.0;743.0 2 95.0869:[C]([C]=[C][C][C])[C][C];105.0692:[C]([C])c1[c][c][c][c][c]1;107.086:[C]([C])c1[c][c][c][c][c]1;109.1014:[C]([C])[C][C][C][C][c][c];119.0854:[C]([C])[C]c1[c][c][c][c][c]1;121.1003:[C]([C])[C]c1[c][c][c][c][c]1;133.1012:[C]([C])[C][C]c1[c][c][c][c][c]1;135.117:[C]([C])[C][C]c1[c][c][c][c][c]1;145.1028:[C]([C])[C][C][C]c1[c][c][c][c][c]1;147.1158:[C]([C])[C][C][C]c1[c][c][c][c][c]1;155.0848:[C]([C])[C]1C([C][C][N]1)(O[C])O[C];159.117:[C]([C])[C]1C([C][C][N]1)(O[C])O[C];175.147:[C]([C])[C][C][C][C]c1[c][c]c([c][c]1)[N];185.1322:[C][C]=[C][C][C]1C([C][C][N]1)(O[C])O[C];199.148:[C]([C]=[C][C][C]1C([C][C][N]1)(O[C])O[C])[C];201.1623:[C]([C])[C][C][C][C]c1[c][c]c([c][c]1)[N][C][C];227.1788:[C]([C])[C][C][C][C]c1[c][c]c([c][c]1)[N][C][C][C]=[C];243.1751:[C]([C])[C][C][C][C]c1[c][c]c([c][c]1)[N][C][C][C]O[C];321.256:[C]([C])[C][C][C][C][c][c][c][c]N1[C][C]C([C]1[C][C]=[C][C])(O[C])O[C];339.2704:[C]([C])[C][C][C][C]c1[c][c]c([c][c]1)N2[C][C][C]([C]2[C][C]=[C][C][C][C])O[C];340.2724:[C]([C])[C][C][C][C]c1[c][c]c([c][c]1)N2[C][C][C]([C]2[C][C]=[C][C][C][C])O[C];414.2995:[C]([C])[C][C][C][C]c1[c][c]c([c][c]1)N2[C][C]C([C]2[C][C]=[C][C][C][C][C]O[C])(O[C])O[C];415.3046:[C]([C])[C][C][C][C]c1[c][c]c([c][c]1)N2[C][C]C([C]2[C][C]=[C][C][C][C][C]O[C])(O[C])O[C] 431.303558792 CNP0344655 C26H41NO4 95.0869:[C7H11]+;105.0692:[C8H8]+H+;107.086:[C8H8+2H]+H+;109.1014:[C8H14-H]+;119.0854:[C9H10]+H+;121.1003:[C9H10+2H]+H+;133.1012:[C10H12]+H+;135.117:[C10H12+2H]+H+;145.1028:[C11H14-H]+;147.1158:[C11H14]+H+;155.0848:[C8H14NO2-H]+;159.117:[C8H14NO2+2H]+H+;175.147:[C12H17N]+;185.1322:[C10H17NO2+H]+H+;199.148:[C11H19NO2+H]+H+;201.1623:[C14H20N-H]+;227.1788:[C16H22N-H]+;243.1751:[C16H23NO-2H]+;321.256:[C20H32NO2+2H]+H+;339.2704:[C23H34NO-H]+;340.2724:[C23H34NO]+;414.2995:[C26H41NO3-H]+;415.3046:[C26H41NO3]+ UHFFFAOYSA QUSNQMYRBKVDTM 433.8428017088098 95.0869_87.2;105.0692_237.9;107.086_125.3;109.1014_253.7;119.0854_123.7;121.1003_79.3;133.1012_222.0;135.117_190.3;145.1028_93.6;147.1158_80.9;155.0848_74.5;159.117_125.3;175.147_106.2;185.1322_79.3;199.148_74.5;201.1623_158.6;227.1788_71.4;243.1751_82.5;321.256_122.1;339.2704_95.1;340.2724_63.4;414.2995_999.0;415.3046_237.9 23 30 1081 1081_CNP0344655 0.9003235562066843 0.7825668377303201 InChI=1S/C26H41NO4/c1-20(2)9-8-11-22(19-27-3)10-6-5-7-12-23(28)18-24(29)15-13-21-14-16-25(30)26(17-21)31-4/h13-17,20,22,27,30H,5-12,18-19H2,1-4H3 796.0;853.0;796.0;708.0;796.0;1224.0;360.0;460.0 2 109.1014:[C]([C][C][C][C])[C]([C])[C];131.0509:[C]=[C]c1[c][c][c]c([c]1)O[C];199.148:[C]([C][C][C]C([C][C]=O)=O)[C][C][C][N][C];227.1788:[C]([C][C][C]C([C][C]=O)=O)[C][C]([C][C])[C][N][C];301.1415:[C]([C][C][C]C([C]C([C]=[C]c1[c][c]c(c([c]1)O[C])[O])=O)=O)[C][C];321.256:[C]([C][C][C]C([C]C([C]=[C][c])=O)=O)[C][C]([C][C][C][C]([C])[C])[C][N][C];414.2995:[C]([C][C][C]C([C]C([C]=[C]c1[c][c][c]c([c]1)O[C])=O)=O)[C][C]([C][C][C][C]([C])[C])[C][N][C];415.3046:[C]([C][C][C]C([C]C([C]=[C]c1[c][c][c]c([c]1)O[C])=O)=O)[C][C]([C][C][C][C]([C])[C])[C][N][C] 431.3035587920001 CNP0094989 C26H41NO4 109.1014:[C8H15-2H]+;131.0509:[C9H7O]+;199.148:[C11H19NO2+H]+H+;227.1788:[C13H23NO2+H]+H+;301.1415:[C18H22O4-H]+;321.256:[C20H34NO2]+H+;414.2995:[C26H39NO3]+H+;415.3046:[C26H39NO3+H]+H+ UHFFFAOYSA CRLMJWIVLAYVQR 406.7865109289114 109.1014_253.7;131.0509_63.4;199.148_74.5;227.1788_71.4;301.1415_95.1;321.256_122.1;414.2995_999.0;415.3046_237.9 8 30 1081 1081_CNP0094989 0.8735528576039328 0.7697430325276509 InChI=1S/C26H41NO4/c1-5-6-7-8-10-13-22(30-4)14-11-9-12-15-24(28)27-19-18-21(3)26-23(31-26)17-16-20(2)25(26)29/h9,11,16,22-23H,3,5-8,10,12-15,17-19H2,1-2,4H3,(H,27,28) 753.0;753.0;908.0;753.0;1268.0;1056.0;360.0;653.0;460.0 2 109.1014:[C]([C])[C][C][C][C][C][C];131.0509:[C]1[C]=C([C])C([C]([C]=[C])[C]1)=O;155.0848:[C](=[C][C][C]C(=[N])[O])[C][C]O[C];185.1322:[C](=[C][C][C]C(=[N])[O])[C][C]([C][C])O[C];199.148:[C]([C])[C][C]([C][C]=[C][C][C]C(=[N])[O])O[C];227.1788:[C]([C])[C][C][C][C]([C][C]=[C][C][C]C(=[N])[O])O[C];321.256:[C]([C])[C][C][C][C][C][C]([C][C]=[C][C][C]C(=N[C][C]C(=[C])[C])[O])O[C];414.2995:[C]([C])[C][C][C][C][C][C]([C][C]=[C][C][C][C]=N[C][C]C(=[C])C12[C]([C][C]=C([C])C1=O)O2)O[C];415.3046:[C]([C])[C][C][C][C][C][C]([C][C]=[C][C][C][C]=N[C][C]C(=[C])C12[C]([C][C]=C([C])C1=O)O2)O[C] 431.303558792 CNP0111567 C26H41NO4 109.1014:[C8H15-2H]+;131.0509:[C9H9O-2H]+;155.0848:[C8H13NO2]+;185.1322:[C10H17NO2+H]+H+;199.148:[C11H19NO2+H]+H+;227.1788:[C13H23NO2+H]+H+;321.256:[C20H34NO2]+H+;414.2995:[C26H39NO3]+H+;415.3046:[C26H39NO3+H]+H+ UHFFFAOYSA MNBBBIJBVPWYSD 400.1205614870013 109.1014_253.7;131.0509_63.4;155.0848_74.5;185.1322_79.3;199.148_74.5;227.1788_71.4;321.256_122.1;414.2995_999.0;415.3046_237.9 9 30 1081 1081_CNP0111567 0.9023733799374469 0.727714392650458 InChI=1S/C26H41NO4/c1-25-10-7-19(31-24(29)9-12-27-13-15-30-16-14-27)17-18(25)3-4-20-21-5-6-23(28)26(21,2)11-8-22(20)25/h18-22H,3-17H2,1-2H3 1056.0;1256.0;1056.0;1256.0;1025.0;1539.0;1439.0;1280.0;1256.0;1361.0;360.0;1256.0;796.0;1516.0;1516.0;1539.0;1256.0;1256.0;1244.0;1516.0;820.0;720.0 2 95.0869:[C]1[C][C][C][C][C]1[C];107.086:[C]1[C][C][C][C]([C])[C]1[C];109.1014:[C]1[C][C][C][C]([C])[C]1[C];121.1003:[C][C][C]1[C][C][C][C][C]1[C];131.0509:[C]([C]C(=O)[O])[N][C][C][O];133.1012:[C]1[C][C]2[C][C][C][C]C2([C])[C]1;135.117:[C]1[C][C]2[C][C][C][C]C2([C])[C]1;145.1028:[C]([C]C(=O)[O])N([C][C])[C][C];147.1158:[C]1[C][C]2[C][C][C][C]C2([C])[C][C]1;155.0848:[C]([C]C(=O)O[C]([C])[C])[N][C][C];158.0806:[C]([C]C(=O)[O])N1[C][C]O[C][C]1;175.147:[C]1[C][C]2[C][C][C][C]C2([C])[C]([C][C])[C]1;177.1293:[C]([C])[C]1[C]2[C][C]C(C2([C])[C][C][C]1)=O;185.1322:[C]([C]C(=O)O[C]([C])[C])N([C][C])[C][C];199.148:[C][C][C]([C])OC([C][C]N([C][C])[C][C])=O;201.1623:[C]1[C][C][C]([C])[C]2[C][C]C3([C])[C]([C][C][C]3)[C]12;215.1806:[C]1[C][C]2[C][C][C][C]C2([C])[C]3[C][C][C]([C])[C][C]13;229.1974:[C]1[C][C]2[C][C][C][C]C2([C])[C]3[C][C][C]([C])[C]([C])[C]13;243.1751:[C]1[C][C]([C])[C]([C][C])[C]2[C][C]C3([C])[C]([C][C]C3=O)[C]12;321.256:[C]1[C][C]2[C][C]([C][C]C2([C])[C]([C][C])[C]1)OC([C][C]N([C][C])[C][C])=O;414.2995:[C]1[C][C]2[C][C]([C][C]C2([C])[C]3[C][C]C4([C])[C]([C][C]C4=O)[C]13)OC([C][C]N([C][C])[C][C])=O;415.3046:[C]1[C][C]2[C][C]([C][C]C2([C])[C]3[C][C]C4([C])[C]([C][C]C4=O)[C]13)OC([C][C]N([C][C])[C][C])=O 431.303558792 CNP0386137 C26H41NO4 95.0869:[C7H11]+;107.086:[C8H13-2H]+;109.1014:[C8H13]+;121.1003:[C9H15-2H]+;131.0509:[C5H8NO3]+H+;133.1012:[C10H14-H]+;135.117:[C10H14]+H+;145.1028:[C7H12NO2+2H]+H+;147.1158:[C11H17-2H]+;155.0848:[C8H13NO2]+;158.0806:[C7H12NO3]+;175.147:[C13H21-2H]+;177.1293:[C12H18O-H]+;185.1322:[C10H17NO2+H]+H+;199.148:[C11H19NO2+H]+H+;201.1623:[C15H22-H]+;215.1806:[C16H25-2H]+;229.1974:[C17H27-2H]+;243.1751:[C17H25O-2H]+;321.256:[C20H33NO2+H]+H+;414.2995:[C26H41NO3-H]+;415.3046:[C26H41NO3]+ UHFFFAOYSA KAKVHSSQEBAXOC 378.2736304001736 95.0869_87.2;107.086_125.3;109.1014_253.7;121.1003_79.3;131.0509_63.4;133.1012_222.0;135.117_190.3;145.1028_93.6;147.1158_80.9;155.0848_74.5;158.0806_87.2;175.147_106.2;177.1293_65.0;185.1322_79.3;199.148_74.5;201.1623_158.6;215.1806_92.0;229.1974_69.8;243.1751_82.5;321.256_122.1;414.2995_999.0;415.3046_237.9 22 30 1081 1081_CNP0386137 0.8725388255995203 0.6995683828921945 InChI=1S/C21H41N3O6/c1-2-3-4-9-12-15(25)13-10-7-5-6-8-11-14-16(26)18(27)19(28)17(20(29)30)24-21(22)23/h11,14-19,25-28H,2-10,12-13H2,1H3,(H,29,30)(H4,22,23,24) 796.0;796.0;853.0;853.0;360.0;460.0 2 95.0869:[C]([C][C][C])[C][C]=[C];109.1014:[C]([C][C][C][C])[C][C]=[C];131.0509:[C]([C](C(=O)[O])[N][C]=[N])[O];301.1415:[C]([C][C][C][C][C][O])[C][C]=[C][C]([C]([C]([C](C(=O)[O])[N])[O])[O])[O];414.2995:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C]=[C][C]([C]([C]([C](C(=O)[O])[N]C(=[N])[N])[O])[O])[O];415.3046:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C]=[C][C]([C]([C]([C](C(=O)[O])[N]C(=[N])[N])[O])[O])[O] 431.299536032 CNP0335059 C21H41N3O6 95.0869:[C7H12-H]+;109.1014:[C8H14-H]+;131.0509:[C4H4N2O3+2H]+H+;301.1415:[C14H25NO6-2H]+;414.2995:[C21H39N3O5]+H+;415.3046:[C21H39N3O5+H]+H+ UHFFFAOYSA FFZVMOYYSHXZHW 363.6430371343742 95.0869_87.2;109.1014_253.7;131.0509_63.4;301.1415_95.1;414.2995_999.0;415.3046_237.9 6 30 1081 1081_CNP0335059 0.850954713323649 0.6961408538363318 InChI=1S/C21H41N3O6/c1-3-4-5-10-13-16(25)14-11-8-6-7-9-12-15-17(26)19(27)20(28)18(21(29)30)23-24-22-2/h12,15-20,23,25-28H,3-11,13-14H2,1-2H3,(H,29,30)/q+2 796.0;796.0;711.0;360.0;460.0 2 95.0869:[C]([C][C][C])[C][C]=[C];109.1014:[C]([C][C][C][C])[C][C]=[C];301.1415:[C]([C][C][C][C][C][O])[C][C]=[C][C]([C]([C]([C](C(=O)[O])[N])[O])[O])[O];414.2995:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C]=[C][C]([C]([C]([C](C(=O)[O])[N][N+]#[N+][C])[O])[O])[O];415.3046:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C]=[C][C]([C]([C]([C](C(=O)[O])[N][N+]#[N+][C])[O])[O])[O] 431.29843887218 CNP0033469 C21H41N3O6+2 95.0869:[C7H12-H]+;109.1014:[C8H14-H]+;301.1415:[C14H25NO6-2H]+;414.2995:[C21H39N3O5]+H+;415.3046:[C21H39N3O5+H]+H+ UHFFFAOYSA ZYCRSAVOUQEQDR 361.8613713155342 95.0869_87.2;109.1014_253.7;301.1415_95.1;414.2995_999.0;415.3046_237.9 5 30 1081 1081_CNP0033469 0.8456054257820161 0.6759691084670063 InChI=1S/C26H41NO4/c1-25-10-7-19(28)17-18(25)3-4-20-21-5-6-23(26(21,2)11-8-22(20)25)31-24(29)9-12-27-13-15-30-16-14-27/h18,20-23H,3-17H2,1-2H3 1056.0;1256.0;1056.0;1492.0;1025.0;1256.0;1056.0;1280.0;1256.0;1361.0;360.0;1492.0;796.0;1516.0;1256.0;1256.0;1256.0;1244.0;820.0;720.0 2 95.0869:[C]1[C][C]C([C])([C])[C]1;107.086:[C]1[C][C]C([C])([C][C])[C]1;109.1014:[C]1[C][C]C([C])([C][C])[C]1;121.1003:[C]1[C][C]([C])C([C])([C])[C][C]1;131.0509:[C]([C]C(=O)[O])[N][C][C][O];133.1012:[C]1[C][C]2[C][C][C][C]C2([C])[C]1;135.117:[C]1[C][C]2[C][C][C][C]C2([C])[C]1;145.1028:[C]([C]C(=O)[O])N([C][C])[C][C];147.1158:[C]1[C][C]2[C]([C])[C][C][C]C2([C])[C]1;155.0848:[C]([C])[C]OC([C][C][N][C][C])=O;158.0806:[C]([C]C(=O)[O])N1[C][C]O[C][C]1;175.147:[C]1[C][C]C([C])([C])[C]2[C][C][C]([C])[C][C]12;177.1293:[C]1[C][C]2[C]C([C][C]C2([C])[C]([C])[C]1)=O;185.1322:[C]([C])[C]OC([C][C]N([C][C])[C][C])=O;201.1623:[C]1[C][C][C]([C])[C]2[C][C]C3([C])[C]([C][C][C]3)[C]12;215.1806:[C]1[C][C]C([C])([C])[C]2[C][C]C3([C])[C]([C][C][C]3)[C]12;229.1974:[C]1[C][C]([C])C([C])([C])[C]2[C][C]C3([C])[C]([C][C][C]3)[C]12;243.1751:[C]1[C][C]2[C]C([C][C][C]2[C]3[C][C][C]([C])[C]([C][C])[C]13)=O;414.2995:[C]1[C][C]2[C]C([C][C]C2([C])[C]3[C][C]C4([C])[C]([C][C][C]4OC([C][C]N([C][C])[C][C])=O)[C]13)=O;415.3046:[C]1[C][C]2[C]C([C][C]C2([C])[C]3[C][C]C4([C])[C]([C][C][C]4OC([C][C]N([C][C])[C][C])=O)[C]13)=O 431.303558792 CNP0291495 C26H41NO4 95.0869:[C7H11]+;107.086:[C8H13-2H]+;109.1014:[C8H13]+;121.1003:[C9H14-H]+;131.0509:[C5H8NO3]+H+;133.1012:[C10H15-2H]+;135.117:[C10H15]+;145.1028:[C7H12NO2+2H]+H+;147.1158:[C11H17-2H]+;155.0848:[C8H13NO2]+;158.0806:[C7H12NO3]+;175.147:[C13H20-H]+;177.1293:[C12H18O-H]+;185.1322:[C10H17NO2+H]+H+;201.1623:[C15H23-2H]+;215.1806:[C16H25-2H]+;229.1974:[C17H27-2H]+;243.1751:[C17H25O-2H]+;414.2995:[C26H41NO3-H]+;415.3046:[C26H41NO3]+ UHFFFAOYSA SOVVOZGIBCKCDI 351.37588493595155 95.0869_87.2;107.086_125.3;109.1014_253.7;121.1003_79.3;131.0509_63.4;133.1012_222.0;135.117_190.3;145.1028_93.6;147.1158_80.9;155.0848_74.5;158.0806_87.2;175.147_106.2;177.1293_65.0;185.1322_79.3;201.1623_158.6;215.1806_92.0;229.1974_69.8;243.1751_82.5;414.2995_999.0;415.3046_237.9 20 30 1081 1081_CNP0291495 0.8434947399176179 0.5836853254855532 InChI=1S/C26H41NO4/c1-8-23(28)27(17-21-9-11-22(12-10-21)31-20(4)5)24(29)13-14-26(19(2)3)15-16-30-25(6,7)18-26/h9-12,19-20H,8,13-18H2,1-7H3 1244.0;1201.0;1201.0;1244.0;710.0;1213.0;2144.0;820.0;1672.0;720.0 2 95.0869:[C]([C])([C])C([C])([C])[C];109.1014:[C]([C])C([C])([C])[C]([C])[C];155.0848:[C]([C])C(N([C][c])C([C][C])=O)=O;185.1322:[C]([C])C([N]C([C][C][C][C]([C])[C])=O)=O;199.148:[C]([C])C([N]C([C][C][C]([C])[C]([C])[C])=O)=O;227.1788:[C]([C]C([N])=O)C1([C][C]OC([C])([C])[C]1)[C]([C])[C];243.1751:[C]([C])C([N]C([C][C]C([C][C][O])([C])[C]([C])[C])=O)=O;321.256:[C]([C])C(N([C]c([c])[c])C([C][C]C([C][C])([C][C]([C])[C])[C]([C])[C])=O)=O;414.2995:[C]([C])C(N([C]c1[c][c]c([c][c]1)O[C]([C])[C])C([C][C]C([C][C])([C][C]([C])[C])[C]([C])[C])=O)=O;415.3046:[C]([C])C(N([C]c1[c][c]c([c][c]1)O[C]([C])[C])C([C][C]C([C][C])([C][C]([C])[C])[C]([C])[C])=O)=O 431.303558792 CNP0150451 C26H41NO4 95.0869:[C7H13-2H]+;109.1014:[C8H15-2H]+;155.0848:[C8H11NO2+H]+H+;185.1322:[C10H16NO2+2H]+H+;199.148:[C11H18NO2+2H]+H+;227.1788:[C13H23NO2+H]+H+;243.1751:[C13H22NO3+2H]+H+;321.256:[C20H32NO2+2H]+H+;414.2995:[C26H41NO3-H]+;415.3046:[C26H41NO3]+ UHFFFAOYSA DJQRMWXMCYDMSW 303.40579946283987 95.0869_87.2;109.1014_253.7;155.0848_74.5;185.1322_79.3;199.148_74.5;227.1788_71.4;243.1751_82.5;321.256_122.1;414.2995_999.0;415.3046_237.9 10 30 1081 1081_CNP0150451 0.7799273493090172 1.0 InChI=1S/C24H34O2/c1-16(7-12-22(25)26)19-10-11-20-18-9-8-17-6-4-5-14-23(17,2)21(18)13-15-24(19,20)3/h4,6,9,13,15-17,19-21H,5,7-8,10-12,14H2,1-3H3,(H,25,26) 1044.0;1044.0;1244.0;796.0;696.0;448.0;1244.0;796.0;696.0;960.0;1244.0;1144.0;1044.0;796.0;1492.0;960.0;1044.0;796.0;1144.0;1044.0;1144.0;1044.0;1044.0;448.0;796.0;1103.0;360.0 2 79.053:[C]1[C]=[C][C][C][C]1;81.0702:[C]1[C][C][C]([C])[C]1;91.0536:[C]1[C]=[C][C]([C])[C][C]1;93.07:[C]1[C]=[C][C][C]([C])[C]1;95.0858:[C]1[C]=[C][C][C]([C])[C]1;103.0762:[C]([C][C][C])C(=O)[O];105.0708:[C]1[C][C]C([C])([C]=[C])[C]1;107.0847:[C]1[C]=[C][C]([C])[C]([C])[C]1;109.1024:[C]1[C]=[C][C]([C])[C]([C])[C]1;121.1014:[C]1[C]=[C][C]([C][C])[C]([C])[C]1;129.0698:[C]1[C]=[C][C]2[C][C]=[C][C][C]2[C]1;133.1007:[C]1[C]=[C][C]2[C][C]=[C][C][C]2[C]1;135.1175:[C]1[C][C]([C][C])C([C])([C]=[C])[C]1;145.1004:[C]1[C]=[C][C]2[C][C]=[C][C]C2([C])[C]1;153.0908:[C]([C][C]([C])[C][C]([C])[C])C(=O)[O];159.1186:[C]1[C]=[C][C]2[C][C]=[C][C]([C])C2([C])[C]1;167.1053:[C]1[C][C]([C][C][C]C(=O)[O])[C]([C])[C]1;171.1181:[C]1[C]=[C][C]2[C][C]=[C][C]([C]=[C])C2([C])[C]1;175.1472:[C]1[C][C]([C][C])C2([C])[C]=[C][C]C(=[C])[C]12;187.147:[C]([C])=C1[C]2[C][C][C]([C][C])C2([C])[C]=[C][C]1;189.1647:[C]([C])=C1[C]2[C][C][C]([C][C])C2([C])[C]=[C][C]1;197.1313:[C]1[C]=[C][C]2[C][C]=C3[C][C]([C])[C]=[C][C]3[C]2[C]1;215.1794:[C]([C])=C1[C]2[C][C][C]([C]([C])[C][C])C2([C])[C]=[C][C]1;255.2123:[C]1[C]=[C][C]2[C][C]=C3[C]4[C][C][C]C4([C])[C]=[C][C]3C2([C])[C]1;259.1714:[C]([C])=C1[C]2[C][C][C]([C]([C])[C][C]C(=O)[O])C2([C])[C]=[C][C]1;320.2497:[C]1[C]=[C][C]2[C][C]=C3[C]4[C][C][C]([C]([C])[C][C][C])C4([C])[C]=[C][C]3C2([C])[C]1;337.254:[C]1[C]=[C][C]2[C][C]=C3[C]4[C][C][C]([C]([C])[C][C][C]=O)C4([C])[C]=[C][C]3C2([C])[C]1 354.255880328 CNP0311349 C24H34O2 79.053:[C6H7]+;81.0702:[C6H9]+;91.0536:[C7H9-2H]+;93.07:[C7H10-H]+;95.0858:[C7H10]+H+;103.0762:[C5H9O2+H]+H+;105.0708:[C8H11-2H]+;107.0847:[C8H12-H]+;109.1024:[C8H12]+H+;121.1014:[C9H13]+;129.0698:[C10H11-2H]+;133.1007:[C10H11+H]+H+;135.1175:[C10H15]+;145.1004:[C11H14-H]+;153.0908:[C9H14O2-H]+;159.1186:[C12H15]+;167.1053:[C10H15O2]+;171.1181:[C13H16-H]+;175.1472:[C13H17+H]+H+;187.147:[C14H19]+;189.1647:[C14H19+H]+H+;197.1313:[C15H17]+;215.1794:[C16H22]+H+;255.2123:[C19H25+H]+H+;259.1714:[C17H24O2-H]+;320.2497:[C24H32]+;337.254:[C24H32O]+H+ UHFFFAOYSA HAJOVCDDHUOYQO 701.1238761706849 79.053_258.6;81.0702_393.7;91.0536_587.6;93.07_570.0;95.0858_511.3;103.0762_293.8;105.0708_999.0;107.0847_564.1;109.1024_517.1;121.1014_323.2;129.0698_317.3;133.1007_411.4;135.1175_393.7;145.1004_763.9;153.0908_317.3;159.1186_458.4;167.1053_329.1;171.1181_370.2;175.1472_299.7;187.147_329.1;189.1647_317.3;197.1313_258.6;215.1794_299.7;255.2123_258.6;259.1714_299.7;320.2497_240.9;337.254_505.4 27 35 1086 1086_CNP0311349 0.9347163292673583 0.982933192254775 InChI=1S/C24H34O2/c1-16(7-12-22(25)26)19-10-11-20-18-9-8-17-6-4-5-14-23(17,2)21(18)13-15-24(19,20)3/h4,6,13,15-17,19,21H,5,7-12,14H2,1-3H3,(H,25,26) 1044.0;1144.0;1244.0;796.0;696.0;448.0;1244.0;796.0;696.0;796.0;1244.0;1144.0;1308.0;1044.0;1656.0;1044.0;1308.0;1244.0;1060.0;1044.0;1144.0;1044.0;1044.0;448.0;796.0;1103.0;360.0 2 79.053:[C]1[C]=[C][C][C][C]1;81.0702:[C][C][C]([C])[C][C];91.0536:[C]1[C]=[C][C]([C])[C][C]1;93.07:[C]1[C]=[C][C][C]([C])[C]1;95.0858:[C]1[C]=[C][C][C]([C])[C]1;103.0762:[C]([C][C][C])C(=O)[O];105.0708:[C]1[C]=[C][C]([C][C])[C][C]1;107.0847:[C]1[C]=[C][C]([C])[C]([C])[C]1;109.1024:[C]1[C]=[C][C]([C])[C]([C])[C]1;121.1014:[C]1[C]=[C][C]([C][C])[C]([C])[C]1;129.0698:[C]1[C][C]C2([C])[C]=[C][C][C]=C12;133.1007:[C]1[C][C]C2([C])[C]=[C][C][C]=C12;135.1175:[C]1[C][C]([C][C])C([C])([C]=[C])[C]1;145.1004:[C]1[C][C]C2([C])[C]=[C][C]C([C])=C12;153.0908:[C]([C][C]([C])[C][C]([C])[C])C(=O)[O];159.1186:[C]1[C][C]([C][C])C2([C])[C]=[C][C][C]=C12;167.1053:[C]1[C][C]([C][C][C]C(=O)[O])[C]([C])[C]1;171.1181:[C]1[C][C]([C]([C])[C])C2([C])[C]=[C][C][C]=C12;175.1472:[C]1[C]=[C][C]2[C][C][C][C]([C]=[C])C2([C])[C]1;187.147:[C]([C])C1=C2[C][C][C]([C][C])C2([C])[C]=[C][C]1;189.1647:[C]([C])C1=C2[C][C][C]([C][C])C2([C])[C]=[C][C]1;197.1313:[C]1[C]=[C][C]2[C][C]C3=[C][C]([C])[C]=[C][C]3[C]2[C]1;215.1794:[C]([C])C1=C2[C][C][C]([C]([C])[C][C])C2([C])[C]=[C][C]1;255.2123:[C]1[C]=[C][C]2[C][C]C3=C4[C][C][C]C4([C])[C]=[C][C]3C2([C])[C]1;259.1714:[C]([C])C1=C2[C][C][C]([C]([C])[C][C]C(=O)[O])C2([C])[C]=[C][C]1;320.2497:[C]1[C]=[C][C]2[C][C]C3=C4[C][C][C]([C]([C])[C][C][C])C4([C])[C]=[C][C]3C2([C])[C]1;337.254:[C]1[C]=[C][C]2[C][C]C3=C4[C][C][C]([C]([C])[C][C][C]=O)C4([C])[C]=[C][C]3C2([C])[C]1 354.255880328 CNP0280387 C24H34O2 79.053:[C6H7]+;81.0702:[C6H10-H]+;91.0536:[C7H9-2H]+;93.07:[C7H10-H]+;95.0858:[C7H10]+H+;103.0762:[C5H9O2+H]+H+;105.0708:[C8H11-2H]+;107.0847:[C8H12-H]+;109.1024:[C8H12]+H+;121.1014:[C9H14-H]+;129.0698:[C10H11-2H]+;133.1007:[C10H11+H]+H+;135.1175:[C10H14]+H+;145.1004:[C11H13]+;153.0908:[C9H13O2]+;159.1186:[C12H15]+;167.1053:[C10H14O2]+H+;171.1181:[C13H17-2H]+;175.1472:[C13H17+H]+H+;187.147:[C14H19]+;189.1647:[C14H19+H]+H+;197.1313:[C15H17]+;215.1794:[C16H22]+H+;255.2123:[C19H25+H]+H+;259.1714:[C17H24O2-H]+;320.2497:[C24H32]+;337.254:[C24H32O]+H+ UHFFFAOYSA SDCFNOCWBVAGES 689.1579297704928 79.053_258.6;81.0702_393.7;91.0536_587.6;93.07_570.0;95.0858_511.3;103.0762_293.8;105.0708_999.0;107.0847_564.1;109.1024_517.1;121.1014_323.2;129.0698_317.3;133.1007_411.4;135.1175_393.7;145.1004_763.9;153.0908_317.3;159.1186_458.4;167.1053_329.1;171.1181_370.2;175.1472_299.7;187.147_329.1;189.1647_317.3;197.1313_258.6;215.1794_299.7;255.2123_258.6;259.1714_299.7;320.2497_240.9;337.254_505.4 27 35 1086 1086_CNP0280387 0.9253628412564019 0.8769712592307546 InChI=1S/C24H34O2/c1-15(2)6-5-7-16(3)20-10-8-18-13-22-17(4)12-23(26)24(22)19(14-25)9-11-21(18)20/h5-7,9,12,16,18,20-22,24-25H,8,10-11,13-14H2,1-4H3 1244.0;1203.0;348.0;360.0;1539.0;796.0;696.0;1244.0;1044.0;348.0;796.0;1244.0;796.0;1244.0;1060.0;1244.0;1592.0;796.0;1244.0;796.0;1044.0;1044.0;696.0 2 79.053:[C](=[C])[C]([C])[C][C];81.0702:[C]([C]=[C])=C([C])[C];91.0536:C1([C])=[C][C][C][C]1[C];93.07:[C]([C]=[C][C][C])=[C][C];95.0858:[C]([C]=[C][C][C])=[C][C];105.0708:[C]([C]=[C][C]([C])[C])=[C][C];107.0847:[C]([C]=[C][C]([C])[C])=[C][C];109.1024:[C]([C]=[C][C][C])=C([C])[C];121.1014:[C]([C]=[C][C]([C])[C])=C([C])[C];133.1007:[C](=[C])[C]([C])[C]1[C][C][C][C]1[C];135.1175:[C]([C]=[C][C]([C])[C][C])=C([C])[C];149.0971:[C]1[C][C]([C])[C]([C][C]=[C][C][O])[C]1;153.0908:C1([C])=[C]C([C]([C][C][O])[C]1[C])=O;159.1186:[C]([C]=[C][C]([C])[C]1[C][C][C][C]1)=[C][C];167.1053:[C]1[C]=C([C][O])[C]([C][C][C][C]1)[C]=O;175.1472:[C]([C]=[C][C]([C])[C]1[C][C][C][C]1)=C([C])[C];187.147:[C]([C]=[C][C]([C])[C]1[C][C][C]([C])[C]1[C])=[C][C];189.1647:[C]([C]=[C][C]([C])[C]1[C][C][C][C]1[C])=C([C])[C];215.1794:[C]([C]=[C][C]([C])[C]1[C][C][C][C]1[C][C]=[C])=C([C])[C];255.2123:[C]([C]=[C][C]([C])[C]1[C][C][C]2[C][C][C][C]=[C][C][C]21)=C([C])[C];259.1714:[C]1[C][C]2[C][C]3C([C])=[C]C([C]3C(=[C][C][C]2[C]1[C])[C][O])=O;320.2497:[C]([C]=[C][C]([C])[C]1[C][C][C]2[C][C]3C([C])=[C][C][C]3C(=[C][C][C]21)[C])=C([C])[C];337.254:[C]([C]=[C][C]([C])[C]1[C][C][C]2[C][C]3C([C])=[C]C([C]3C(=[C][C][C]21)[C])=O)=C([C])[C] 354.255880328 CNP0267674 C24H34O2 79.053:[C6H9-2H]+;81.0702:[C6H9]+;91.0536:[C7H8-H]+;93.07:[C7H10-H]+;95.0858:[C7H10]+H+;105.0708:[C8H11-2H]+;107.0847:[C8H11]+;109.1024:[C8H13]+;121.1014:[C9H14-H]+;133.1007:[C10H15-2H]+;135.1175:[C10H16-H]+;149.0971:[C10H15O-2H]+;153.0908:[C9H11O2+H]+H+;159.1186:[C12H17-2H]+;167.1053:[C10H12O2+2H]+H+;175.1472:[C13H20-H]+;187.147:[C14H21-2H]+;189.1647:[C14H22-H]+;215.1794:[C16H22]+H+;255.2123:[C19H27]+;259.1714:[C17H22O2]+H+;320.2497:[C24H33-H]+;337.254:[C24H32O]+H+ UHFFFAOYSA CFKQOOWPLGFWHM 614.8654885621531 79.053_258.6;81.0702_393.7;91.0536_587.6;93.07_570.0;95.0858_511.3;105.0708_999.0;107.0847_564.1;109.1024_517.1;121.1014_323.2;133.1007_411.4;135.1175_393.7;149.0971_587.6;153.0908_317.3;159.1186_458.4;167.1053_329.1;175.1472_299.7;187.147_329.1;189.1647_317.3;215.1794_299.7;255.2123_258.6;259.1714_299.7;320.2497_240.9;337.254_505.4 23 35 1086 1086_CNP0267674 0.8575486227826424 0.8712745611166364 InChI=1S/C24H34O2/c1-2-3-4-5-6-7-8-9-10-17-18-13-14-19-20(24(25)26)12-11-16-15-21(17)23(18)22(16)19/h2-3,11-14,16-23H,4-10,15H2,1H3,(H,25,26) 1103.0;1392.0;796.0;360.0;1492.0;1392.0;796.0;796.0;1244.0;1144.0;1244.0;1044.0;1044.0;796.0;1144.0;1044.0;1144.0;696.0;1044.0;796.0;448.0 2 79.053:[C]1=[C][C][C][C][C]1;81.0702:[C](=[C])[C][C][C][C];91.0536:[C]=[C][C]1[C][C][C][C]1;93.07:[C]=[C][C]1[C][C][C][C]1;95.0858:[C](=[C])[C][C][C][C][C];109.1024:[C](=[C])[C][C][C][C][C][C];129.0698:[C]1=[C][C]2[C][C]3[C][C][C]([C]1)[C]23;133.1007:[C]1=[C][C]2[C][C]3[C][C][C]([C]1)[C]23;135.1175:[C](=[C])[C][C][C][C][C][C][C][C];145.1004:[C]1=[C][C]2[C]([C])[C]3[C][C][C]([C]1)[C]23;159.1186:[C]([C])[C]1[C]2[C]=[C][C][C]3[C][C][C]1[C]23;171.1181:[C]1=[C][C]2[C][C]3[C][C]4[C]=[C][C]([C]1)[C]2[C]43;175.1472:[C]([C])[C][C]1[C]2[C]=[C][C][C]3[C][C][C]1[C]23;187.147:[C]([C])[C][C][C]1[C]2[C]=[C][C][C]3[C][C][C]1[C]23;189.1647:[C]([C])[C][C][C]1[C]2[C]=[C][C][C]3[C][C][C]1[C]23;197.1313:[C]([C])[C]1[C]2[C]=[C][C]3[C][C]=[C][C]4[C][C]1[C]2[C]43;215.1794:[C]([C])[C][C][C][C][C]1[C]2[C]=[C][C][C]3[C][C][C]1[C]23;255.2123:[C]([C])[C][C][C][C][C]1[C]2[C]=[C][C]3[C][C]=[C][C]4[C][C]1[C]2[C]43;259.1714:[C]([C])[C][C]1[C]2[C]=[C][C]3[C]([C]=[C][C]4[C][C]1[C]2[C]43)C(=O)[O];320.2497:[C]([C])=[C][C][C][C][C][C][C][C][C]1[C]2[C]=[C][C]3[C]([C]=[C][C]4[C][C]1[C]2[C]43)[C];337.254:[C]([C])=[C][C][C][C][C][C][C][C][C]1[C]2[C]=[C][C]3[C]([C]=[C][C]4[C][C]1[C]2[C]43)[C]=O 354.255880328 CNP0081364 C24H34O2 79.053:[C6H6]+H+;81.0702:[C6H10-H]+;91.0536:[C7H8-H]+;93.07:[C7H8]+H+;95.0858:[C7H12-H]+;109.1024:[C8H14-H]+;129.0698:[C10H11-2H]+;133.1007:[C10H11+H]+H+;135.1175:[C10H17-2H]+;145.1004:[C11H13]+;159.1186:[C12H15]+;171.1181:[C13H13+H]+H+;175.1472:[C13H17+H]+H+;187.147:[C14H19]+;189.1647:[C14H19+H]+H+;197.1313:[C15H17]+;215.1794:[C16H23]+;255.2123:[C19H25+H]+H+;259.1714:[C17H21O2+H]+H+;320.2497:[C24H32]+;337.254:[C24H32O]+H+ UHFFFAOYSA KFLDXHQJVVNZHY 610.8713974990084 79.053_258.6;81.0702_393.7;91.0536_587.6;93.07_570.0;95.0858_511.3;109.1024_517.1;129.0698_317.3;133.1007_411.4;135.1175_393.7;145.1004_763.9;159.1186_458.4;171.1181_370.2;175.1472_299.7;187.147_329.1;189.1647_317.3;197.1313_258.6;215.1794_299.7;255.2123_258.6;259.1714_299.7;320.2497_240.9;337.254_505.4 21 35 1086 1086_CNP0081364 0.8790511980077755 0.8143166693823081 InChI=1S/C24H34O2/c25-23-18-22(19-24(26)20-23)17-11-8-6-4-2-1-3-5-7-10-14-21-15-12-9-13-16-21/h9,12-13,15-16,18-20,25-26H,1-8,10-11,14,17H2 448.0;820.0;1572.0;360.0;348.0;448.0;1572.0;348.0;448.0;1572.0;448.0;348.0;448.0;808.0;448.0;448.0;348.0;348.0;2648.0 2 79.053:[c]1[c][c][c][c][c]1;81.0702:[C]([C])[C][C][c][c];91.0536:[c]1[c][c][c]c([C])[c]1;93.07:[c]1[c][c][c]c([C])[c]1;95.0858:[C]([C])[C][C][C][c][c];105.0708:[c]1[c][c][c]c([C][C])[c]1;107.0847:[c]1[c][c][c]c([C][C])[c]1;109.1024:[C]([C])[C][C][C][C][c][c];121.1014:[C]([C])[C]c1[c][c][c][c][c]1;133.1007:[C]([C])[C][C]c1[c][c][c][c][c]1;135.1175:[C]([C])[C][C]c1[c][c][c][c][c]1;149.0971:[C]([C])[C][C]c1[c][c][c]c([c]1)[O];153.0908:[C]([C])[C]c1[c]c([c]c([c]1)[O])[O];167.1053:[C]([C])[C][C]c1[c]c([c]c([c]1)[O])[O];175.1472:[C][C][C][C][C][C][C]c1[c][c][c][c][c]1;189.1647:[C]([C][C][C][C][C][C]c1[c][c][c][c][c]1)[C];255.2123:[C]([C][C][C][C][C][C]c([c][c])[c][c])[C][C][C][C][C][c][c];320.2497:[C]([C][C][C][C][C][C]c1[c][c][c][c][c]1)[C][C][C][C][C]c2[c][c][c][c][c]2;337.254:[C]([C][C][C][C][C][C]c1[c][c][c][c][c]1)[C][C][C][C][C]c2[c][c][c]c([c]2)[O] 354.255880328 CNP0247872 C24H34O2 79.053:[C6H5+H]+H+;81.0702:[C6H9]+;91.0536:[C7H7]+;93.07:[C7H7+H]+H+;95.0858:[C7H11]+;105.0708:[C8H9]+;107.0847:[C8H9+H]+H+;109.1024:[C8H13]+;121.1014:[C9H11+H]+H+;133.1007:[C10H13]+;135.1175:[C10H13+H]+H+;149.0971:[C10H11O+H]+H+;153.0908:[C9H11O2+H]+H+;167.1053:[C10H13O2+H]+H+;175.1472:[C13H19]+;189.1647:[C14H21]+;255.2123:[C19H29-2H]+;320.2497:[C24H30+H]+H+;337.254:[C24H32O]+H+ UHFFFAOYSA LBWBDHYIXVJYGM 570.9368596677259 79.053_258.6;81.0702_393.7;91.0536_587.6;93.07_570.0;95.0858_511.3;105.0708_999.0;107.0847_564.1;109.1024_517.1;121.1014_323.2;133.1007_411.4;135.1175_393.7;149.0971_587.6;153.0908_317.3;167.1053_329.1;175.1472_299.7;189.1647_317.3;255.2123_258.6;320.2497_240.9;337.254_505.4 19 35 1086 1086_CNP0247872 0.7531317104709806 0.8143166693823081 InChI=1S/C24H34O2/c25-23-20-14-19-22(24(23)26)18-13-8-6-4-2-1-3-5-7-10-15-21-16-11-9-12-17-21/h9,11-12,14,16-17,19-20,25-26H,1-8,10,13,15,18H2 448.0;820.0;1572.0;360.0;348.0;448.0;1572.0;348.0;448.0;1572.0;448.0;348.0;448.0;808.0;448.0;448.0;348.0;348.0;2648.0 2 79.053:[c]1[c][c][c][c][c]1;81.0702:[C]([C])[C][C][c][c];91.0536:[c]1[c][c][c]c([C])[c]1;93.07:[c]1[c][c][c]c([C])[c]1;95.0858:[C]([C])[C][C][C][c][c];105.0708:[c]1[c][c][c]c([C][C])[c]1;107.0847:[c]1[c][c][c]c([C][C])[c]1;109.1024:[C]([C])[C][C][C][C][c][c];121.1014:[C]([C])[C]c1[c][c][c][c][c]1;133.1007:[C]([C])[C][C]c1[c][c][c][c][c]1;135.1175:[C]([C])[C][C]c1[c][c][c][c][c]1;149.0971:[C]([C])[C][C]c1[c][c][c][c]c1[O];153.0908:[C]([C])[C]c1[c][c][c]c(c1[O])[O];167.1053:[C]([C])[C][C]c1[c][c][c]c(c1[O])[O];175.1472:[C][C][C][C][C][C][C]c1[c][c][c][c][c]1;189.1647:[C]([C][C][C][C][C][C]c1[c][c][c][c][c]1)[C];255.2123:[C]([C][C][C][C][C][C]c([c][c])[c][c])[C][C][C][C][C][c][c];320.2497:[C]([C][C][C][C][C][C]c1[c][c][c][c][c]1)[C][C][C][C][C]c2[c][c][c][c][c]2;337.254:[C]([C][C][C][C][C][C]c1[c][c][c][c][c]1)[C][C][C][C][C]c2[c][c][c][c]c2[O] 354.255880328 CNP0289376 C24H34O2 79.053:[C6H5+H]+H+;81.0702:[C6H9]+;91.0536:[C7H7]+;93.07:[C7H7+H]+H+;95.0858:[C7H11]+;105.0708:[C8H9]+;107.0847:[C8H9+H]+H+;109.1024:[C8H13]+;121.1014:[C9H11+H]+H+;133.1007:[C10H13]+;135.1175:[C10H13+H]+H+;149.0971:[C10H11O+H]+H+;153.0908:[C9H11O2+H]+H+;167.1053:[C10H13O2+H]+H+;175.1472:[C13H19]+;189.1647:[C14H21]+;255.2123:[C19H29-2H]+;320.2497:[C24H30+H]+H+;337.254:[C24H32O]+H+ UHFFFAOYSA JVTJXLKMWGQUTD 570.9368596677259 79.053_258.6;81.0702_393.7;91.0536_587.6;93.07_570.0;95.0858_511.3;105.0708_999.0;107.0847_564.1;109.1024_517.1;121.1014_323.2;133.1007_411.4;135.1175_393.7;149.0971_587.6;153.0908_317.3;167.1053_329.1;175.1472_299.7;189.1647_317.3;255.2123_258.6;320.2497_240.9;337.254_505.4 19 35 1086 1086_CNP0289376 0.7548091049357023 0.8143166693823081 InChI=1S/C24H34O2/c25-23-19-18-22(20-24(23)26)17-11-8-6-4-2-1-3-5-7-10-14-21-15-12-9-13-16-21/h9,12-13,15-16,18-20,25-26H,1-8,10-11,14,17H2 448.0;820.0;1572.0;360.0;348.0;448.0;1572.0;348.0;448.0;1572.0;448.0;348.0;448.0;808.0;448.0;448.0;348.0;348.0;2648.0 2 79.053:[c]1[c][c][c][c][c]1;81.0702:[C]([C])[C][C][c][c];91.0536:[c]1[c][c][c]c([C])[c]1;93.07:[c]1[c][c][c]c([C])[c]1;95.0858:[C]([C])[C][C][C][c][c];105.0708:[c]1[c][c][c]c([C][C])[c]1;107.0847:[c]1[c][c][c]c([C][C])[c]1;109.1024:[C]([C])[C][C][C][C][c][c];121.1014:[C]([C])[C]c1[c][c][c][c][c]1;133.1007:[C]([C])[C][C]c1[c][c][c][c][c]1;135.1175:[C]([C])[C][C]c1[c][c][c][c][c]1;149.0971:[C]([C])[C][C]c1[c][c][c]c([c]1)[O];153.0908:[C]([C])[C]c1[c][c]c(c([c]1)[O])[O];167.1053:[C]([C])[C][C]c1[c][c]c(c([c]1)[O])[O];175.1472:[C][C][C][C][C][C][C]c1[c][c][c][c][c]1;189.1647:[C]([C][C][C][C][C][C]c1[c][c][c][c][c]1)[C];255.2123:[C]([C][C][C][C][C][C]c([c][c])[c][c])[C][C][C][C][C][c][c];320.2497:[C]([C][C][C][C][C][C]c1[c][c][c][c][c]1)[C][C][C][C][C]c2[c][c][c][c][c]2;337.254:[C]([C][C][C][C][C][C]c1[c][c][c][c][c]1)[C][C][C][C][C]c2[c][c][c]c([c]2)[O] 354.255880328 CNP0326836 C24H34O2 79.053:[C6H5+H]+H+;81.0702:[C6H9]+;91.0536:[C7H7]+;93.07:[C7H7+H]+H+;95.0858:[C7H11]+;105.0708:[C8H9]+;107.0847:[C8H9+H]+H+;109.1024:[C8H13]+;121.1014:[C9H11+H]+H+;133.1007:[C10H13]+;135.1175:[C10H13+H]+H+;149.0971:[C10H11O+H]+H+;153.0908:[C9H11O2+H]+H+;167.1053:[C10H13O2+H]+H+;175.1472:[C13H19]+;189.1647:[C14H21]+;255.2123:[C19H29-2H]+;320.2497:[C24H30+H]+H+;337.254:[C24H32O]+H+ UHFFFAOYSA TWQAEQHXLKHMEH 570.9368596677259 79.053_258.6;81.0702_393.7;91.0536_587.6;93.07_570.0;95.0858_511.3;105.0708_999.0;107.0847_564.1;109.1024_517.1;121.1014_323.2;133.1007_411.4;135.1175_393.7;149.0971_587.6;153.0908_317.3;167.1053_329.1;175.1472_299.7;189.1647_317.3;255.2123_258.6;320.2497_240.9;337.254_505.4 19 35 1086 1086_CNP0326836 0.7529396477197549 0.7985796985141554 InChI=1S/C19H34N2O4/c1-13(2)17-9-15(10-18(22)20-6-7-24-4)14(3)8-16(17)11-21-19(23)12-25-5/h8,13,15-17H,6-7,9-12H2,1-5H3,(H,20,22)(H,21,23) 820.0;1244.0;1044.0;360.0;1201.0;1244.0;1044.0;1201.0;696.0;796.0;796.0;1244.0;1144.0;696.0;796.0;796.0;1244.0;1201.0;1173.0 2 79.053:C([C])(=[C])[C]([C])[C];81.0702:C([C])(=[C])[C]([C])[C];95.0858:[C]([C])([C])[C]([C])[C][C];107.0847:[C]([C])([C])[C][C][C]=[C][C];109.1024:[C]([C])([C])[C][C][C]=[C][C];121.1014:[C]([C])([C])[C][C]([C]=[C][C])[C];129.0698:[C]([C]N=C([C][C])[O])O[C];135.1175:[C]([C])([C])[C]1[C][C]C([C])=[C][C]1;145.1004:[C]([C]N=C([C][C][C])[O])O[C];159.1186:[C]([C])[C][C][C]N=C([C]O[C])[O];167.1053:[C]([C]N=C([C][C]([C])[C]=[C])[O])O[C];171.1181:[C]([C])([C])[C][C][C]N=C([C]O[C])[O];187.147:[C]([C])([C])[C]([C])[C][C]N=C([C]O[C])[O];197.1313:C1([C])=[C][C]([C]N=C([C]O[C])[O])[C][C][C]1;215.1794:[C]([C]N=C([C][C][C][C]([C]([C])[C])[C])[O])O[C];255.2123:[C]([C]N=C([C][C]C([C])=[C][C]([C])[C][C]([C])[C])[O])O[C];259.1714:[C]([C]N=[C][C][C]1[C][C]([C]([C])[C])[C]([C]=C1[C])[C][N])O[C];320.2497:[C]([C]N=[C][C][C]1[C][C]([C]([C])[C])[C]([C]=C1[C])[C]N=[C][C]O[C])O[C];337.254:[C]([C]N=[C][C][C]1[C][C]([C]([C])[C])[C]([C]=C1[C])[C]N=C([C]O[C])[O])O[C] 354.251857568 CNP0352644 C19H34N2O4 79.053:[C6H9-2H]+;81.0702:[C6H9]+;95.0858:[C7H13-2H]+;107.0847:[C8H13-2H]+;109.1024:[C8H13]+;121.1014:[C9H15-2H]+;129.0698:[C6H11NO2]+;135.1175:[C10H16-H]+;145.1004:[C7H13NO2+H]+H+;159.1186:[C8H14NO2+2H]+H+;167.1053:[C9H14NO2-H]+;171.1181:[C9H17NO2]+;187.147:[C10H19NO2+H]+H+;197.1313:[C11H17NO2+H]+H+;215.1794:[C12H22NO2+2H]+H+;255.2123:[C15H26NO2+2H]+H+;259.1714:[C16H25N2O-2H]+;320.2497:[C19H30N2O2+H]+H+;337.254:[C19H32N2O3]+H+ UHFFFAOYSA USPFTZJBTZFNOZ 559.9032936534616 79.053_258.6;81.0702_393.7;95.0858_511.3;107.0847_564.1;109.1024_517.1;121.1014_323.2;129.0698_317.3;135.1175_393.7;145.1004_763.9;159.1186_458.4;167.1053_329.1;171.1181_370.2;187.147_329.1;197.1313_258.6;215.1794_299.7;255.2123_258.6;259.1714_299.7;320.2497_240.9;337.254_505.4 19 35 1086 1086_CNP0352644 0.7421371058505755 0.7493569959939617 InChI=1S/C24H34O2/c1-18(2)8-9-20(4)11-10-19(3)7-6-15-24(5)16-14-21-17-22(25)12-13-23(21)26-24/h7-8,11-13,17,25H,6,9-10,14-16H2,1-5H3 1160.0;1180.0;796.0;360.0;1268.0;796.0;696.0;1268.0;796.0;348.0;796.0;1160.0;796.0;1168.0;1672.0;1672.0;796.0;1256.0;1256.0;612.0 2 79.053:[C]([C])=C([C])[C][C];81.0702:[C]([C][C])=C([C])[C];91.0536:[c]1[c][c][c]c([C])[c]1;93.07:[C]([C]C([C])=[C])=[C][C];95.0858:[C]([C]C([C])=[C])=[C][C];105.0708:[c]1[c][c][c]c([C][C])[c]1;107.0847:[C]([C]C([C])=[C])=C([C])[C];109.1024:[C]([C]=C([C])[C])C([C])=[C];121.1014:[C]([C])=C([C])[C][C]=C([C])[C];133.1007:[C]([C])=C([C])[C][C]=C([C])[C][C];135.1175:[C]([C][C])=C([C])[C][C]=C([C])[C];149.0971:[c]1[c]c([c]c([C][C][C][C])[c]1)[O];153.0908:[C]1[C]c([c][c][O])[c]OC1([C])[C];167.1053:[C]([C])C1([C])[C][C]c([c][c][O])[c]O1;175.1472:[C]([C][C])=C([C])[C][C]=C([C])[C][C]=[C][C];189.1647:[C]([C][C][C]([C])[C][C])=C([C])[C][C]=C([C])[C];215.1794:[C]([C][C][C]([C])[C])=C([C])[C][C]=C([C])[C][C]=[C][C];259.1714:[C]([C][C]C1([C])[C][C]c2[c]c([c][c]c2O1)[O])=C([C])[C][C];320.2497:[C]([C][C][C]([C])[C][C]c1[c][c][c][c][c]1)=C([C])[C][C]=C([C])[C][C]=C([C])[C];337.254:[C]([C][C]C1([C])[C][C]c2[c][c][c][c]c2O1)=C([C])[C][C]=C([C])[C][C]=C([C])[C] 354.255880328 CNP0430975 C24H34O2 79.053:[C6H9-2H]+;81.0702:[C6H10-H]+;91.0536:[C7H4+2H]+H+;93.07:[C7H10-H]+;95.0858:[C7H10]+H+;105.0708:[C8H6+2H]+H+;107.0847:[C8H12-H]+;109.1024:[C8H13]+;121.1014:[C9H14-H]+;133.1007:[C10H15-2H]+;135.1175:[C10H16-H]+;149.0971:[C10H11O+H]+H+;153.0908:[C9H11O2+H]+H+;167.1053:[C10H13O2+H]+H+;175.1472:[C13H20-H]+;189.1647:[C14H23-2H]+;215.1794:[C16H25-2H]+;259.1714:[C17H22O2]+H+;320.2497:[C24H33-H]+;337.254:[C24H32O]+H+ UHFFFAOYSA LAFWGERDGWLBSH 525.3920816669067 79.053_258.6;81.0702_393.7;91.0536_587.6;93.07_570.0;95.0858_511.3;105.0708_999.0;107.0847_564.1;109.1024_517.1;121.1014_323.2;133.1007_411.4;135.1175_393.7;149.0971_587.6;153.0908_317.3;167.1053_329.1;175.1472_299.7;189.1647_317.3;215.1794_299.7;259.1714_299.7;320.2497_240.9;337.254_505.4 20 35 1086 1086_CNP0430975 0.7308366562207164 0.7184407064124483 InChI=1S/C24H34O2/c1-22(2)11-5-12-24(4)19-10-13-23(3)18(17(19)7-9-21(22)24)8-6-16(14-25)20(23)15-26/h6-7,14-15,18-21H,5,8-13H2,1-4H3 1686.0;1656.0;1492.0;843.0;1492.0;1392.0;1392.0;1492.0;1244.0;1044.0;1244.0;1492.0;1392.0;1044.0;1492.0;1244.0;1492.0;796.0;1244.0;796.0;1592.0;1244.0;1392.0 2 79.053:[C]([C])[C][C]=[C][C];81.0702:[C]([C])[C]([C])[C][C];91.0536:[C]1[C]=[C][C][C]([C])[C]1;93.07:[C]1[C]=[C][C][C]([C])[C]1;95.0858:[C]([C]=[C])[C][C]([C])[C];105.0708:[C]1[C]=[C][C]([C])[C]([C])[C]1;107.0847:[C]1[C][C][C]([C])[C][C]1[C];109.1024:[C]1[C][C][C]([C])[C][C]1[C];121.1014:[C]1[C][C][C]([C])[C]([C])[C]1[C];133.1007:[C]1[C]=[C][C]C([C])([C][C][C])[C]1;135.1175:[C]1[C]=[C][C]C([C])([C][C][C])[C]1;149.0971:[C]1[C]=[C][C]([C]=O)C([C])([C][C])[C]1;153.0908:[C]([C])[C]([C])[C]([C]=O)C(=[C])[C]=O;159.1186:[C]1[C]=[C][C]C2([C])[C][C][C][C]([C])[C]12;167.1053:[C][C]=C([C]=O)[C]([C]=O)[C]([C])[C][C];175.1472:[C]1[C]=[C][C]C2([C])[C][C][C]C([C])([C])[C]12;187.147:[C]1[C]=[C][C]([C][C])C2([C])[C][C][C][C]([C])[C]12;189.1647:[C]1[C]=[C][C]([C])C2([C])[C][C][C]C([C])([C])[C]12;215.1794:[C]1[C]=C([C])[C]([C][C])C2([C])[C][C][C]C([C])([C])[C]12;255.2123:[C]1[C]=C2[C]C([C])([C][C][C]2C3([C])[C][C][C]C([C])([C])[C]13)[C];259.1714:[C]1[C]=C([C]=O)[C]([C]=O)[C]([C])[C]1[C]=[C][C][C]C([C])([C])[C];320.2497:[C]1[C]=C([C])[C]([C])C2([C])[C][C][C]3C(=[C][C][C]4C([C])([C])[C][C][C]C34[C])[C]12;337.254:[C]1[C]=C([C])[C]([C]=O)C2([C])[C][C][C]3C(=[C][C][C]4C([C])([C])[C][C][C]C34[C])[C]12 354.255880328 CNP0182552 C24H34O2 79.053:[C6H7]+;81.0702:[C6H10-H]+;91.0536:[C7H8-H]+;93.07:[C7H8]+H+;95.0858:[C7H10]+H+;105.0708:[C8H10-H]+;107.0847:[C8H13-2H]+;109.1024:[C8H13]+;121.1014:[C9H15-2H]+;133.1007:[C10H14-H]+;135.1175:[C10H14]+H+;149.0971:[C10H13O]+;153.0908:[C9H11O2+H]+H+;159.1186:[C12H17-2H]+;167.1053:[C10H13O2+H]+H+;175.1472:[C13H20-H]+;187.147:[C14H21-2H]+;189.1647:[C14H22-H]+;215.1794:[C16H25-2H]+;255.2123:[C19H29-2H]+;259.1714:[C17H22O2]+H+;320.2497:[C24H34-2H]+;337.254:[C24H34O-H]+ UHFFFAOYSA ZUQQZYOCHBYEJX 503.7159328787008 79.053_258.6;81.0702_393.7;91.0536_587.6;93.07_570.0;95.0858_511.3;105.0708_999.0;107.0847_564.1;109.1024_517.1;121.1014_323.2;133.1007_411.4;135.1175_393.7;149.0971_587.6;153.0908_317.3;159.1186_458.4;167.1053_329.1;175.1472_299.7;187.147_329.1;189.1647_317.3;215.1794_299.7;255.2123_258.6;259.1714_299.7;320.2497_240.9;337.254_505.4 23 35 1086 1086_CNP0182552 0.7457587966446293 0.7169069009112895 InChI=1S/C24H34O2/c1-22(2)11-5-12-23(3)18-10-13-24(4)17(16(18)7-9-19(22)23)8-6-15-14-26-21(25)20(15)24/h7,17-19H,5-6,8-14H2,1-4H3 1663.0;1492.0;1392.0;820.0;1492.0;1392.0;1392.0;1492.0;1244.0;1044.0;1244.0;1492.0;1392.0;1416.0;1492.0;1244.0;1492.0;796.0;1244.0;796.0;1592.0;1244.0;1392.0 2 79.053:[C]([C])[C][C]=[C][C];81.0702:[C]([C])[C][C]=[C][C];91.0536:[C]1[C]=[C][C][C]([C])[C]1;93.07:[C]1[C]=[C][C][C]([C])[C]1;95.0858:[C]([C]=[C])[C][C]([C])[C];105.0708:[C]1[C]=[C][C]([C])[C]([C])[C]1;107.0847:[C]1[C][C][C]([C])[C][C]1[C];109.1024:[C]1[C][C][C]([C])[C][C]1[C];121.1014:[C]1[C][C][C]([C])[C]([C])[C]1[C];133.1007:[C]1[C]=[C][C]C([C])([C][C][C])[C]1;135.1175:[C]1[C]=[C][C]C([C])([C][C][C])[C]1;149.0971:[C]1[C]C([C])=C([C]=O)C([C])([C])[C]1;153.0908:[C]([C])[C]([C])C1=C([C])[C]OC1=O;159.1186:[C]1[C]=[C][C]C2([C])[C][C][C][C]([C])[C]12;167.1053:[C][C]C=1[C]OC(C1[C]([C])[C][C])=O;175.1472:[C]1[C]=[C][C]C2([C])[C][C][C]C([C])([C])[C]12;187.147:[C]1[C]=[C][C]([C][C])C2([C])[C][C][C][C]([C])[C]12;189.1647:[C]1[C]=[C][C]([C])C2([C])[C][C][C]C([C])([C])[C]12;215.1794:[C]1[C]=C([C])[C]([C][C])C2([C])[C][C][C]C([C])([C])[C]12;255.2123:[C]([C])[C]1C2=[C][C][C]3[C]([C])[C][C][C]C3([C])[C]2[C][C][C]1[C];259.1714:[C]1[C]C=2[C]OC(C2[C]([C])[C]1[C]=[C][C][C]C([C])([C])[C])=O;320.2497:[C]1[C]C([C])=C([C])C2([C])[C][C][C]3C(=[C][C][C]4C([C])([C])[C][C][C]C34[C])[C]12;337.254:[C]1[C]C([C])=C([C]=O)C2([C])[C][C][C]3C(=[C][C][C]4C([C])([C])[C][C][C]C34[C])[C]12 354.255880328 CNP0431564 C24H34O2 79.053:[C6H8-H]+;81.0702:[C6H8]+H+;91.0536:[C7H8-H]+;93.07:[C7H8]+H+;95.0858:[C7H10]+H+;105.0708:[C8H10-H]+;107.0847:[C8H13-2H]+;109.1024:[C8H13]+;121.1014:[C9H15-2H]+;133.1007:[C10H14-H]+;135.1175:[C10H14]+H+;149.0971:[C10H12O]+H+;153.0908:[C9H11O2+H]+H+;159.1186:[C12H17-2H]+;167.1053:[C10H13O2+H]+H+;175.1472:[C13H20-H]+;187.147:[C14H21-2H]+;189.1647:[C14H22-H]+;215.1794:[C16H25-2H]+;255.2123:[C19H29-2H]+;259.1714:[C17H22O2]+H+;320.2497:[C24H34-2H]+;337.254:[C24H34O-H]+ UHFFFAOYSA MMTHWGHPMFCUNV 502.6405452204364 79.053_258.6;81.0702_393.7;91.0536_587.6;93.07_570.0;95.0858_511.3;105.0708_999.0;107.0847_564.1;109.1024_517.1;121.1014_323.2;133.1007_411.4;135.1175_393.7;149.0971_587.6;153.0908_317.3;159.1186_458.4;167.1053_329.1;175.1472_299.7;187.147_329.1;189.1647_317.3;215.1794_299.7;255.2123_258.6;259.1714_299.7;320.2497_240.9;337.254_505.4 23 35 1086 1086_CNP0431564 0.9913838955426155 0.7138286727035041 InChI=1S/C24H34O2/c1-22(2)11-5-12-23(3)18-10-13-24(4)17(16(18)7-9-19(22)23)8-6-15-14-26-21(25)20(15)24/h6-7,17-20H,5,8-14H2,1-4H3 1663.0;1656.0;1492.0;820.0;1492.0;1392.0;1392.0;1492.0;1244.0;1044.0;1244.0;1492.0;1392.0;1416.0;1492.0;1244.0;1492.0;796.0;1244.0;796.0;1592.0;1392.0;1392.0 2 79.053:[C]([C])[C][C]=[C][C];81.0702:[C]([C])[C]([C])[C][C];91.0536:[C]1[C]=[C][C][C]([C])[C]1;93.07:[C]1[C]=[C][C][C]([C])[C]1;95.0858:[C]([C]=[C])[C][C]([C])[C];105.0708:[C]1[C]=[C][C]([C])[C]([C])[C]1;107.0847:[C]1[C][C][C]([C])[C][C]1[C];109.1024:[C]1[C][C][C]([C])[C][C]1[C];121.1014:[C]1[C][C][C]([C])[C]([C])[C]1[C];133.1007:[C]1[C]=[C][C]C([C])([C][C][C])[C]1;135.1175:[C]1[C]=[C][C]C([C])([C][C][C])[C]1;149.0971:[C]1[C]=C([C])[C]([C]=O)C([C])([C])[C]1;153.0908:[C]([C])[C]([C])[C]1C(=[C])[C]OC1=O;159.1186:[C]1[C]=[C][C]C2([C])[C][C][C][C]([C])[C]12;167.1053:[C][C]=C1[C]OC([C]1[C]([C])[C][C])=O;175.1472:[C]1[C]=[C][C]C2([C])[C][C][C]C([C])([C])[C]12;187.147:[C]1[C]=[C][C]([C][C])C2([C])[C][C][C][C]([C])[C]12;189.1647:[C]1[C]=[C][C]([C])C2([C])[C][C][C]C([C])([C])[C]12;215.1794:[C]1[C]=C([C])[C]([C][C])C2([C])[C][C][C]C([C])([C])[C]12;255.2123:[C]1[C]=[C][C]C2([C])[C][C][C]3C(=[C][C][C]C3([C])[C][C][C])[C]12;259.1714:[C]1[C]=C2[C]OC([C]2[C]([C])[C]1[C]=[C][C][C]C([C])([C])[C])=O;320.2497:[C]1[C]=C([C])[C]([C])C2([C])[C][C][C]3C(=[C][C][C]4C([C])([C])[C][C][C]C34[C])[C]12;337.254:[C]1[C]=C([C])[C]([C]=O)C2([C])[C][C][C]3C(=[C][C][C]4C([C])([C])[C][C][C]C34[C])[C]12 354.255880328 CNP0431655 C24H34O2 79.053:[C6H7]+;81.0702:[C6H10-H]+;91.0536:[C7H8-H]+;93.07:[C7H8]+H+;95.0858:[C7H10]+H+;105.0708:[C8H10-H]+;107.0847:[C8H13-2H]+;109.1024:[C8H13]+;121.1014:[C9H15-2H]+;133.1007:[C10H14-H]+;135.1175:[C10H14]+H+;149.0971:[C10H12O]+H+;153.0908:[C9H11O2+H]+H+;159.1186:[C12H17-2H]+;167.1053:[C10H13O2+H]+H+;175.1472:[C13H20-H]+;187.147:[C14H21-2H]+;189.1647:[C14H22-H]+;215.1794:[C16H25-2H]+;255.2123:[C19H26]+H+;259.1714:[C17H22O2]+H+;320.2497:[C24H34-2H]+;337.254:[C24H34O-H]+ UHFFFAOYSA MSEJIVNGRHWOTL 500.482325927656 79.053_258.6;81.0702_393.7;91.0536_587.6;93.07_570.0;95.0858_511.3;105.0708_999.0;107.0847_564.1;109.1024_517.1;121.1014_323.2;133.1007_411.4;135.1175_393.7;149.0971_587.6;153.0908_317.3;159.1186_458.4;167.1053_329.1;175.1472_299.7;187.147_329.1;189.1647_317.3;215.1794_299.7;255.2123_258.6;259.1714_299.7;320.2497_240.9;337.254_505.4 23 35 1086 1086_CNP0431655 1.0 0.6515881173240078 InChI=1S/C24H34O2/c1-7-24(6,16-10-13-19(4)12-8-11-18(2)3)17-22(26)23-20(5)14-9-15-21(23)25/h7,9,11,13-15,25H,1,8,10,12,16-17H2,2-6H3 1160.0;1203.0;796.0;360.0;808.0;1160.0;796.0;796.0;696.0;796.0;796.0;1572.0;1672.0;1672.0;1160.0;796.0;696.0 2 79.053:[C][C][C]C([C])=[C];81.0702:[C]([C])C([C])=[C][C];91.0536:[c]1[c][c][c][c]c1[C];93.07:[C][C][C]C([C])=[C][C];95.0858:[C]([C])C([C])=[C][C][C];107.0847:[C]([C][C]C([C])=[C])=[C][C];109.1024:[C]([C][C]C([C])=[C])=[C][C];121.1014:[C]([C][C]C([C])=[C][C])=[C][C];135.1175:[C](=[C])[C]([C])[C][C][C]=C([C])[C];149.0971:[C](=[C])C([C])([C])[C]C([c][c][C])=O;153.0908:[C](=[C])C([C])([C])[C]C([c][c][O])=O;167.1053:[C](=[C])C([C])([C][C])[C]C([c][c][O])=O;175.1472:[C](=[C])C([C])([C][C][C]=C([C])[C][C][C])[C];189.1647:[C](=[C])[C]([C])[C][C][C]=C([C])[C][C][C]=[C][C];259.1714:[C]([C][C][C]([C])[C]C(c1c([C])[c][c][c]c1[O])=O)=C([C])[C];320.2497:[C](=[C])C([C])([C][C][C]=C([C])[C][C][C]=C([C])[C])[C][C]c1c([C])[c][c][c][c]1;337.254:[C](=[C])C([C])([C][C][C]=C([C])[C][C][C]=C([C])[C])[C]C(c1c([C])[c][c][c][c]1)=O 354.255880328 CNP0202916 C24H34O2 79.053:[C6H9-2H]+;81.0702:[C6H10-H]+;91.0536:[C7H5+H]+H+;93.07:[C7H11-2H]+;95.0858:[C7H12-H]+;107.0847:[C8H12-H]+;109.1024:[C8H12]+H+;121.1014:[C9H14-H]+;135.1175:[C10H16-H]+;149.0971:[C10H13O]+;153.0908:[C9H11O2+H]+H+;167.1053:[C10H13O2+H]+H+;175.1472:[C13H21-2H]+;189.1647:[C14H22-H]+;259.1714:[C17H22O2]+H+;320.2497:[C24H33-H]+;337.254:[C24H32O]+H+ UHFFFAOYSA UFLUYCOKQUZAAI 456.8439864849673 79.053_258.6;81.0702_393.7;91.0536_587.6;93.07_570.0;95.0858_511.3;107.0847_564.1;109.1024_517.1;121.1014_323.2;135.1175_393.7;149.0971_587.6;153.0908_317.3;167.1053_329.1;175.1472_299.7;189.1647_317.3;259.1714_299.7;320.2497_240.9;337.254_505.4 17 35 1086 1086_CNP0202916 0.686108676357729 0.5461656142486632 InChI=1S/C24H34O2/c1-25-23-18-22(19-24(20-23)26-2)17-11-8-6-4-3-5-7-10-14-21-15-12-9-13-16-21/h9,12-13,15-16,18-20H,3-8,10-11,14,17H2,1-2H3 448.0;1572.0;348.0;448.0;1572.0;348.0;448.0;1572.0;448.0;348.0;448.0;808.0;448.0;448.0;348.0;348.0;2548.0;1224.0 2 79.053:[c]1[c][c][c][c][c]1;81.0702:[C]([C])[C][C][c][c];91.0536:[c]1[c][c][c]c([C])[c]1;93.07:[c]1[c][c][c]c([C])[c]1;95.0858:[C]([C])[C][C][C][c][c];105.0708:[c]1[c][c][c]c([C][C])[c]1;107.0847:[c]1[c][c][c]c([C][C])[c]1;109.1024:[C]([C])[C][C][C]c([c])[c];121.1014:[C]([C])[C]c1[c][c][c][c][c]1;133.1007:[C]([C])[C][C]c1[c][c][c][c][c]1;135.1175:[C]([C])[C][C]c1[c][c][c][c][c]1;149.0971:[C]([C])[C]c1[c][c][c]c([c]1)O[C];153.0908:c1([C])[c]c([c]c([c]1)O[C])O[C];167.1053:[C]([C])c1[c]c([c]c([c]1)O[C])O[C];175.1472:[C]([C][C][C][C][C]c1[c][c][c][c][c]1)[C];189.1647:[C]([C][C][C][C][C]c1[c][c][c][c][c]1)[C][C];215.1794:[C]([C][C][C][C][C]c([c][c])[c][c])[C][C][C][C][c];255.2123:[C]([C][C][C][C][C]c1[c][c][c][c][c]1)[C][C][C][C]c([c])[c] 354.255880328 CNP0292619 C24H34O2 79.053:[C6H5+H]+H+;81.0702:[C6H9]+;91.0536:[C7H7]+;93.07:[C7H7+H]+H+;95.0858:[C7H11]+;105.0708:[C8H9]+;107.0847:[C8H9+H]+H+;109.1024:[C8H12]+H+;121.1014:[C9H11+H]+H+;133.1007:[C10H13]+;135.1175:[C10H13+H]+H+;149.0971:[C10H11O+H]+H+;153.0908:[C9H11O2+H]+H+;167.1053:[C10H13O2+H]+H+;175.1472:[C13H19]+;189.1647:[C14H21]+;215.1794:[C16H24-H]+;255.2123:[C19H27]+ UHFFFAOYSA MXOHQDLQNFKWQJ 382.9297524931657 79.053_258.6;81.0702_393.7;91.0536_587.6;93.07_570.0;95.0858_511.3;105.0708_999.0;107.0847_564.1;109.1024_517.1;121.1014_323.2;133.1007_411.4;135.1175_393.7;149.0971_587.6;153.0908_317.3;167.1053_329.1;175.1472_299.7;189.1647_317.3;215.1794_299.7;255.2123_258.6 18 35 1086 1086_CNP0292619 0.6277753598932898 0.37211259665882 InChI=1S/C22H31N3O/c1-16(2)25-14-11-18-19(8-5-10-21(18)25)22(26)23-15-17-7-6-13-24-12-4-3-9-20(17)24/h5,8,10-11,14,16-17,20H,3-4,6-7,9,12-13,15H2,1-2H3,(H,23,26)/p+1 2650.0;1101.0;360.0;1773.0;796.0;796.0 2 79.053:[c]([c])[c][c][c][c];91.0536:[c]1[c][c][c]c([c])[c]1;145.1004:[c]1[c][c]c2c([c][c]n2[C][C])[c]1;153.0908:[C]1[C][C][N][C]([C])[C]1[C][N+]=[C][O];259.1714:[C]([C])[C][C][N+]=C(c1[c][c][c]c2c1[c][c]n2[C]([C])[C])[O];337.254:[C]1[C][C][C]2[C]([C][C][C]N2[C]1)[C][N+]=[C]c3[c][c][c]c4c3[c][c]n4[C]([C])[C] 354.25398906409004 CNP0058711 C22H32N3O+ 79.053:[C6H4+2H]+H+;91.0536:[C7H4+2H]+H+;145.1004:[C10H9N+H]+H+;153.0908:[C8H14N2O-H]+;259.1714:[C16H21N2O+H]+H+;337.254:[C22H30N3]+H+ UHFFFAOYSA GSRDONGTRQHMLT 260.89702614137053 79.053_258.6;91.0536_587.6;145.1004_763.9;153.0908_317.3;259.1714_299.7;337.254_505.4 6 35 1086 1086_CNP0058711 0.5075990176312692 0.3244685321029475 InChI=1S/C24H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-20-24(25)26-23-19-15-17-21-16-13-14-18-22(21)23/h13-19H,2-12,20H2,1H3 1936.0;1572.0;843.0;1324.0;1572.0;2648.0;908.0;1936.0;460.0;1572.0 2 79.053:[c][c][c][c][c][c];91.0536:[c]1[c][c]c([c])[c][c]1;93.07:[c][c][c][c][c][c][c];103.0762:[C]([C])[C][C]C(=O)[O];105.0708:[c]([c][c][c][c][c][c])[c];129.0698:[c]1[c][c]c2[c][c][c][c]c2[c]1;153.0908:[C]([C])[C][C][C][C]C(=O)O[c][c];167.1053:[C]([C])[C][C][C][C][C]C(=O)O[c][c];259.1714:[C]([C])[C][C][C][C][C][C][C][C]C(=O)Oc1[c][c][c][c][c]1;337.254:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C]Oc1[c][c][c]c2[c][c][c][c]c21 354.255880328 CNP0081945 C24H34O2 79.053:[C6H5+H]+H+;91.0536:[C7H5+H]+H+;93.07:[C7H6+2H]+H+;103.0762:[C5H8O2+2H]+H+;105.0708:[C8H7+H]+H+;129.0698:[C10H7+H]+H+;153.0908:[C9H13O2]+;167.1053:[C10H15O2]+;259.1714:[C17H23O2]+;337.254:[C24H34O-H]+ UHFFFAOYSA CUOOHTITSRIUFD 227.4926349234309 79.053_258.6;91.0536_587.6;93.07_570.0;103.0762_293.8;105.0708_999.0;129.0698_317.3;153.0908_317.3;167.1053_329.1;259.1714_299.7;337.254_505.4 10 35 1086 1086_CNP0081945 0.5114040102222862 0.2985606181289393 InChI=1S/C22H31N3O/c1-16(2)25-13-10-17-14-18(8-9-21(17)25)22(26)23-15-19-6-5-12-24-11-4-3-7-20(19)24/h8-10,13-14,16,19-20H,3-7,11-12,15H2,1-2H3,(H,23,26)/p+1 2650.0;1101.0;843.0;1773.0;796.0;796.0 2 79.053:[c][c]c([c])[c][c];91.0536:[c]1[c][c][c]c([c])[c]1;145.1004:[c]1[c][c][c]c2[c][c]n([C][C])c12;153.0908:[C]1[C][C][N][C]([C])[C]1[C][N+][C]=O;259.1714:[C]([C])[C][C][N+]C(c1[c][c]c2c([c][c]n2[C]([C])[C])[c]1)=O;337.254:[C]1[C][C][C]2[C]([C][C][C]N2[C]1)[C][N+][C]c3[c][c]c4c([c][c]n4[C]([C])[C])[c]3 354.25398906409004 CNP0044094 C22H32N3O+ 79.053:[C6H4+2H]+H+;91.0536:[C7H4+2H]+H+;145.1004:[C10H9N+H]+H+;153.0908:[C8H14N2O-H]+;259.1714:[C16H21N2O+H]+H+;337.254:[C22H32N3-H]+ UHFFFAOYSA ONWYPDKTCIPTDT 209.32797785447755 79.053_258.6;91.0536_587.6;145.1004_763.9;153.0908_317.3;259.1714_299.7;337.254_505.4 6 35 1086 1086_CNP0044094 0.4723410861231569 0.0644708684565501 InChI=1S/C24H34O2/c1(3-5-7-15-21-25-23-17-11-9-12-18-23)2-4-6-8-16-22-26-24-19-13-10-14-20-24/h9-14,17-20H,1-8,15-16,21-22H2 348.0;460.0 2 79.053:[c]1[c][c][c][c][c]1;149.0971:[C]([C])[C][C]Oc1[c][c][c][c][c]1 354.255880328 CNP0192676 C24H34O2 79.053:[C6H5+H]+H+;149.0971:[C10H13O]+ UHFFFAOYSA MGDFXJZWAHCAMS 45.20206519234677 79.053_258.6;149.0971_587.6 2 35 1086 1086_CNP0192676 0.36886184769118885 1.0 InChI=1S/C31H42O2/c1-23(13-9-10-14-24(2)17-12-18-26(4)28(6)32)15-11-16-25(3)19-20-30-27(5)21-29(33)22-31(30,7)8/h9-20,29,33H,21-22H2,1-8H3 1044.0;896.0;796.0;696.0;896.0;1160.0;696.0;1244.0;796.0;796.0;696.0;908.0;708.0;1772.0;796.0;696.0;896.0;1160.0;896.0;696.0;348.0;1772.0;1060.0;708.0;1244.0;896.0;796.0;1160.0;908.0;808.0;796.0;696.0;612.0;796.0;908.0;696.0;348.0;708.0;348.0;348.0;808.0;708.0;360.0;448.0;348.0;348.0 2 81.0696:[C]([C])=[C][C]([C])[C];95.0854:[C](=[C])[C]=C([C])[C]=[C];105.069:[C](=[C][C]=[C][C])C([C])=[C];107.0843:[C](=[C][C]=[C][C])C([C])=[C];109.1027:[C](=[C][C]=[C][C])C([C])=[C];117.0707:[C]([C])=C([C])[C]=[C][C]=[C][C];125.0955:[C]=1[C][C]([C]C([C])([C])[C]1)[O];129.0699:[C]=[C][C]=C([C])[C]=[C][C]=[C][C];131.0861:[C](=[C][C]=C([C])[C]=[C])C([C])=[C];133.0639:[C](=[C][C]=C([C])C([C])=O)[C]=[C];134.0706:[C](=[C][C]=C([C])C([C])=O)[C]=[C];145.1:[C](=[C])C1=C([C])[C][C][C]C1([C])[C];147.1157:[C](=[C])C1=C([C])[C][C][C]C1([C])[C];155.0864:[C]([C])=C([C])[C]=[C][C]=C([C])[C]=[C][C];157.1019:[C]=[C][C]=C([C])[C]=[C][C]=C([C])[C]=[C];159.118:[C]=[C][C]=C([C])[C]=[C][C]=C([C])[C]=[C];161.1327:[C]=[C][C]=C([C])[C]=[C][C]=C([C])[C]=[C];169.1013:[C](=[C][C]=C([C])[C]=[C])[C]=C([C])[C]=[C][C];170.1091:[C](=[C][C]=[C][C])[C]=C([C])[C]=[C][C]=[C][C];173.1324:[C](=[C][C]=[C][C])[C]=C([C])[C]=[C][C]=[C][C];175.1101:[C](=[C])[C]=C([C])[C]=[C][C]=C([C])C([C])=O;181.103:[C](=[C][C]=C([C])[C]=[C][C]=C([C])[C]=[C][C])[C];184.1252:[C](=[C][C]=C([C])[C])[C]=C([C])[C]=[C][C]=[C][C];187.1449:[C](=[C]C([C])=[C])C1=C([C])[C][C][C]C1([C])[C];195.1161:[C]=[C][C]=C([C])[C]=[C][C]=C([C])[C]=[C][C]=[C][C];196.1224:[C](=[C][C]=C([C])[C]=[C])[C]=C([C])[C]=[C][C]=[C][C];197.1332:[C](=[C][C]=C([C])[C]=[C])[C]=C([C])[C]=[C][C]=[C][C];209.1333:[C](=[C][C]=C([C])[C]=[C][C]=C([C])[C]=[C])[C]=C([C])[C];211.1483:[C]=[C][C]=C([C])[C]=[C]C1=C([C])[C][C][C]C1([C])[C];212.1518:[C]=[C][C]=C([C])[C]=[C]C1=C([C])[C][C][C]C1([C])[C];223.1467:[C](=[C][C]=C([C])[C]=[C][C]=C([C])[C]=[C])[C]=C([C])[C]=[C];227.1435:[C](=[C][C]=[C][C]=[C])[C]=C([C])[C]=[C][C]=C([C])C([C])=O;229.1582:[C](=[C][C]=C([C])[C])[C]=C([C])[C]=[C][C]=C([C])C([C])=O;237.1625:[C](=[C][C]=C([C])[C]=[C][C]=[C][C])[C]=C([C])[C]=[C][C]=[C][C];251.1807:[C](=[C][C]=C([C])[C]=[C]C1=C([C])[C][C][C]C1([C])[C])C([C])=[C];256.1783:[C](=[C][C]=C([C])[C]=[C]C1=C([C])[C][C]([C]C1([C])[C])[O])[C]=[C];281.191:[C](=[C][C]=C([C])[C]=[C][C]=[C][C])[C]=C([C])[C]=[C][C]=C([C])C([C])=O;319.2416:[C](=[C][C]=C([C])[C]=[C][C]=C([C])[C]=[C]C1=C([C])[C][C][C]C1([C])[C])[C]=[C][C];337.2529:[C](=[C][C]=C([C])[C]=[C][C]=C([C])[C]=[C]C1=C([C])[C][C]([C]C1([C])[C])[O])[C]=[C][C];338.2539:[C](=[C][C]=C([C])[C]=[C][C]=C([C])[C]=[C]C1=C([C])[C][C]([C]C1([C])[C])[O])[C]=[C][C];412.2847:[C](=[C][C]=[C][C]=[C][C]=C([C])[C]=[C]C1=C([C])[C][C][C]C1([C])[C])[C]=C([C])[C]=[C][C]=C([C])C([C])=O;413.287:[C](=[C][C]=[C][C]=[C][C]=C([C])[C]=[C]C1=C([C])[C][C][C]C1([C])[C])[C]=C([C])[C]=[C][C]=C([C])C([C])=O;429.3131:[C](=[C][C]=C([C])[C]=[C][C]=C([C])[C]=[C]C1=C([C])[C][C][C]C1([C])[C])[C]=C([C])[C]=[C][C]=C([C])C([C])=O;430.2953:[C](=[C][C]=[C][C]=[C][C]=C([C])[C]=[C]C1=C([C])[C][C]([C]C1([C])[C])[O])[C]=C([C])[C]=[C][C]=C([C])C([C])=O;431.2981:[C](=[C][C]=[C][C]=[C][C]=C([C])[C]=[C]C1=C([C])[C][C]([C]C1([C])[C])[O])[C]=C([C])[C]=[C][C]=C([C])C([C])=O;432.2974:[C](=[C][C]=[C][C]=[C][C]=C([C])[C]=[C]C1=C([C])[C][C]([C]C1([C])[C])[O])[C]=C([C])[C]=[C][C]=C([C])C([C])=O 446.318480584 CNP0407150 C31H42O2 81.0696:[C6H9]+;95.0854:[C7H8+2H]+H+;105.069:[C8H10-H]+;107.0843:[C8H10]+H+;109.1027:[C8H10+2H]+H+;117.0707:[C9H11-2H]+;125.0955:[C8H12O]+H+;129.0699:[C10H11-2H]+;131.0861:[C10H12-H]+;133.0639:[C9H10O-H]+;134.0706:[C9H10O]+;145.1:[C11H15-2H]+;147.1157:[C11H15]+;155.0864:[C12H13-2H]+;157.1019:[C12H14-H]+;159.118:[C12H14]+H+;161.1327:[C12H14+2H]+H+;169.1013:[C13H15-2H]+;170.1091:[C13H16-2H]+;173.1324:[C13H16]+H+;175.1101:[C12H15O]+;181.103:[C14H15-2H]+;184.1252:[C14H17-H]+;187.1449:[C14H19]+;195.1161:[C15H17-2H]+;196.1224:[C15H18-2H]+;197.1332:[C15H18-H]+;209.1333:[C16H19-2H]+;211.1483:[C16H21-2H]+;212.1518:[C16H21-H]+;223.1467:[C17H20-H]+;227.1435:[C16H18O]+H+;229.1582:[C16H20O]+H+;237.1625:[C18H22-H]+;251.1807:[C19H25-2H]+;256.1783:[C18H24O]+;281.191:[C20H25O]+;319.2416:[C24H31]+;337.2529:[C24H33O]+;338.2539:[C24H33O]+H+;412.2847:[C30H37O-H]+;413.287:[C30H37O]+;429.3131:[C31H40O]+H+;430.2953:[C30H39O2-H]+;431.2981:[C30H39O2]+;432.2974:[C30H39O2]+H+ UHFFFAOYSA PJAPZIZSFGWFOQ 831.6207780952254 81.0696_29.3;95.0854_38.5;105.069_66.4;107.0843_33.5;109.1027_46.4;117.0707_34.3;125.0955_37.1;129.0699_55.7;131.0861_32.8;133.0639_92.8;134.0706_32.8;145.1_47.1;147.1157_32.1;155.0864_54.9;157.1019_32.1;159.118_57.1;161.1327_50.7;169.1013_56.4;170.1091_85.6;173.1324_57.8;175.1101_42.8;181.103_32.8;184.1252_43.5;187.1449_30.7;195.1161_30.7;196.1224_37.8;197.1332_49.2;209.1333_44.2;211.1483_199.8;212.1518_45.7;223.1467_35.0;227.1435_31.4;229.1582_57.1;237.1625_64.2;251.1807_30.0;256.1783_31.4;281.191_78.5;319.2416_135.6;337.2529_121.3;338.2539_29.3;412.2847_199.8;413.287_47.1;429.3131_135.6;430.2953_999.0;431.2981_299.7;432.2974_36.4 46 49 837 837_CNP0407150 0.9853229610914479 0.9158077015736577 InChI=1S/C26H42N2O4/c1-16(24(31)27-15-18-8-7-13-32-18)19-9-11-26(6)12-10-20(17(2)22(26)23(19)30)28-21(29)14-25(3,4)5/h7-8,13,16-17,19-20,22-23,30H,9-12,14-15H2,1-6H3,(H,27,31)(H,28,29) 973.0;1492.0;1201.0;1001.0;1201.0;1044.0;1001.0;1201.0;808.0;708.0;1201.0;1144.0;1044.0;1244.0;2020.0;2120.0;1056.0;796.0;1101.0;796.0;1001.0;1001.0;1101.0;1001.0;1101.0;696.0;696.0;610.0;961.0;1509.0;961.0;1001.0;305.0;808.0;708.0;360.0;448.0;348.0;348.0 2 81.0696:[C][C]C([C])([C])[C];95.0854:[C]([C])[C]([C])[C][C][C];107.0843:[C]1[C][C][C]([C])[C][C]1[C];109.1027:[C]1[C][C][C]([C])[C][C]1[C];117.0707:[C]([C])([C][C][O])C(=[N])[O];125.0955:[C]1[C][C][C]([C]C1([C])[C])[O];129.0699:[C]([C])([C]([C])[C][O])C(=[N])[O];131.0861:[C]([C])([C]([C])[C][O])C(=[N])[O];133.0639:[c]1[c][c]oc1[C]N=[C][C][C];134.0706:[c]1[c][c]oc1[C]N=[C][C][C];145.1:[C][C][C]([C]([C])C(=[N])[O])[C][O];155.0864:[C][C][C]([C]([C])C(=N[C])[O])[C][O];157.1019:[C][C][C]([C]([C])C(=N[C])[O])[C][O];159.118:[C][C][C]([C]([C])C(=N[C])[O])[C][O];169.1013:[C][C][C][C]([C])C(=N[C][c]o[c])[O];170.1091:[C][C][C][C]([C])C(=N[C][c]o[c])[O];175.1101:[c]1[c][c]oc1[C]N=[C][C]([C])[C][C][C];181.103:[c]1[c][c]oc1[C]N=C([C]([C])[C][C])[O];184.1252:[C]1[C][C]([C]([C])C(=[N])[O])[C]([C][C]1[C])[O];195.1161:[c]1[c][c]oc1[C]N=C([C]([C])[C][C][C])[O];196.1224:[C]1[C][C]([C]([C])C(=[N])[O])[C]([C]C1([C])[C])[O];197.1332:[C]1[C][C]([C]([C])C(=[N])[O])[C]([C]C1([C])[C])[O];209.1333:[C]1[C][C]([C]([C])C(=[N])[O])[C]([C]C1([C])[C][C])[O];211.1483:[C]1[C][C]([C]([C])C(=[N])[O])[C]([C]C1([C])[C][C])[O];212.1518:[C]1[C][C]([C]([C])C(=[N])[O])[C]([C]C1([C])[C][C])[O];223.1467:[C]1[C][C][C]([C]2[C]([C])[C]([C][C]C12[C])N=[C][O])[O];237.1625:[C]1[C][C][C]([C]2[C]([C])[C]([C][C]C12[C])N=C([C])[O])[O];251.1807:[C]1[C][C]([C]([C])C(=[N])[O])[C]([C]2[C]([C])[C][C][C]C12[C])[O];281.191:[C]1[C][C]([C]([C])[C][O])[C]([C]2[C]([C])[C]([C][C]C12[C])N=[C][O])[O];319.2416:[C]([C][C][C]([C])[C][O])C1([C])[C][C][C]([C]([C])[C]1)N=C([C]C([C])([C])[C])[O];337.2529:[C]1[C][C]([C][C][O])[C]([C]2[C]([C])[C]([C][C]C12[C])N=C([C]C([C])([C])[C])[O])[O];338.2539:[C]1[C][C]([C]([C])[C]([C]([C][C]([C])C(=[N])[O])[O])[C]1[C])N=C([C]C([C])([C])[C])[O];366.2779:[C]1[C][C]([C]([C])C(=[N])[O])[C]([C]2[C]([C])[C]([C][C]C12[C])N=C([C]C([C])([C])[C])[O])[O];412.2847:[c]1[c][c]oc1[C]N=C([C][C]2[C][C]C3([C])[C][C][C]([C]([C])[C]3[C]2[O])N=[C][C]C([C])([C])[C])[O];413.287:[c]1[c][c]oc1[C]N=C([C][C]2[C][C]C3([C])[C][C][C]([C]([C])[C]3[C]2[O])N=[C][C]C([C])([C])[C])[O];429.3131:[c]1[c][c]oc1[C]N=C([C]([C])[C]2[C][C]C3([C])[C][C][C]([C]([C])[C]3[C]2[O])N=[C][C]C([C])([C])[C])[O];430.2953:[c]1[c][c]oc1[C]N=C([C][C]2[C][C]C3([C])[C][C][C]([C]([C])[C]3[C]2[O])N=C([C]C([C])([C])[C])[O])[O];431.2981:[c]1[c][c]oc1[C]N=C([C][C]2[C][C]C3([C])[C][C][C]([C]([C])[C]3[C]2[O])N=C([C]C([C])([C])[C])[O])[O];432.2974:[c]1[c][c]oc1[C]N=C([C][C]2[C][C]C3([C])[C][C][C]([C]([C])[C]3[C]2[O])N=C([C]C([C])([C])[C])[O])[O] 446.314457824 CNP0197126 C26H42N2O4 81.0696:[C6H9]+;95.0854:[C7H12-H]+;107.0843:[C8H13-2H]+;109.1027:[C8H13]+;117.0707:[C5H8NO2+2H]+H+;125.0955:[C8H13O]+;129.0699:[C6H10NO2]+H+;131.0861:[C6H10NO2+2H]+H+;133.0639:[C8H8NO-H]+;134.0706:[C8H8NO]+;145.1:[C7H12NO2+2H]+H+;155.0864:[C8H14NO2-H]+;157.1019:[C8H14NO2]+H+;159.118:[C8H14NO2+2H]+H+;169.1013:[C9H13NO2+H]+H+;170.1091:[C9H13NO2+2H]+H+;175.1101:[C11H13NO]+;181.103:[C10H13NO2+H]+H+;184.1252:[C10H16NO2+H]+H+;195.1161:[C11H15NO2+H]+H+;196.1224:[C11H18NO2]+;197.1332:[C11H18NO2]+H+;209.1333:[C12H20NO2-H]+;211.1483:[C12H20NO2]+H+;212.1518:[C12H20NO2+H]+H+;223.1467:[C13H21NO2]+;237.1625:[C14H23NO2]+;251.1807:[C15H25NO2]+;281.191:[C16H26NO3]+H+;319.2416:[C20H35NO2-2H]+;337.2529:[C20H34NO3]+H+;338.2539:[C19H33N2O3]+H+;366.2779:[C21H37N2O3]+H+;412.2847:[C25H37N2O3-H]+;413.287:[C25H37N2O3]+;429.3131:[C26H40N2O3]+H+;430.2953:[C25H39N2O4-H]+;431.2981:[C25H39N2O4]+;432.2974:[C25H39N2O4]+H+ UHFFFAOYSA GLMIPOICBAYVRZ 761.604713368285 81.0696_29.3;95.0854_38.5;107.0843_33.5;109.1027_46.4;117.0707_34.3;125.0955_37.1;129.0699_55.7;131.0861_32.8;133.0639_92.8;134.0706_32.8;145.1_47.1;155.0864_54.9;157.1019_32.1;159.118_57.1;169.1013_56.4;170.1091_85.6;175.1101_42.8;181.103_32.8;184.1252_43.5;195.1161_30.7;196.1224_37.8;197.1332_49.2;209.1333_44.2;211.1483_199.8;212.1518_45.7;223.1467_35.0;237.1625_64.2;251.1807_30.0;281.191_78.5;319.2416_135.6;337.2529_121.3;338.2539_29.3;366.2779_37.1;412.2847_199.8;413.287_47.1;429.3131_135.6;430.2953_999.0;431.2981_299.7;432.2974_36.4 39 49 837 837_CNP0197126 1.0 0.7963448326861163 InChI=1S/C31H42O2/c1-24(14-9-10-15-25(2)18-12-19-28(5)30(32)33-8)16-11-17-26(3)21-22-29-27(4)20-13-23-31(29,6)7/h9-12,14-19,21-22H,13,20,23H2,1-8H3 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81.0696:[C]([C][C])C([C])=[C];95.0854:[C](=[C])[C]=C([C])[C]=[C];105.069:[C](=[C][C]=[C][C])C([C])=[C];107.0843:[C](=[C][C]=[C][C])C([C])=[C];109.1027:[C]1[C][C]C([C])([C])[C]=[C]1;117.0707:[C]([C])=C([C])[C]=[C][C]=[C][C];129.0699:[C]=[C][C]=C([C])[C]=[C][C]=[C][C];131.0861:[C](=[C][C]=C([C])[C]=[C])C([C])=[C];133.0639:[C](=[C][C]=C([C])[C]=O)C([C])=[C];134.0706:[C](=[C][C]=C([C])[C]=O)C([C])=[C];145.1:[C]([C])=C([C])[C]=[C][C]=C([C])[C]=[C];147.1157:[C](=[C]C([C])=[C])C(=[C][C])[C]([C])[C];155.0864:[C]([C])=C([C])[C]=[C][C]=C([C])[C]=[C][C];157.1019:[C]=[C][C]=C([C])[C]=[C][C]=C([C])[C]=[C];159.118:[C]=[C][C]=C([C])[C]=[C][C]=C([C])[C]=[C];161.1327:[C]=[C][C]=C([C])[C]=[C][C]=C([C])[C]=[C];169.1013:[C](=[C][C]=C([C])[C]=[C])[C]=C([C])[C]=[C][C];170.1091:[C](=[C][C]=[C][C])[C]=C([C])[C]=[C][C]=[C][C];173.1324:[C](=[C][C]=[C][C])[C]=C([C])[C]=[C][C]=[C][C];175.1101:[C](=[C])[C]=C([C])[C]=[C][C]=C([C])[C]O[C];181.103:[C](=[C][C]=C([C])[C]=[C][C]=C([C])[C]=[C][C])[C];184.1252:[C](=[C][C]=C([C])[C])[C]=C([C])[C]=[C][C]=[C][C];187.1449:[C]([C])=[C][C]=[C]C1=C([C])[C][C][C]C1([C])[C];195.1161:[C]=[C][C]=C([C])[C]=[C][C]=C([C])[C]=[C][C]=[C][C];196.1224:[C](=[C][C]=C([C])[C]=[C])[C]=C([C])[C]=[C][C]=[C][C];197.1332:[C](=[C][C]=C([C])[C]=[C])[C]=C([C])[C]=[C][C]=[C][C];209.1333:[C](=[C][C]=C([C])[C]=[C][C]=C([C])[C]=[C])[C]=C([C])[C];211.1483:[C](=[C][C]=C([C])[C]=[C][C]=C([C])[C]=[C])[C]=C([C])[C];212.1518:[C](=[C][C]=C([C])[C]=[C][C]=C([C])[C]=[C])[C]=C([C])[C];223.1467:[C](=[C][C]=C([C])[C]=[C][C]=C([C])[C]=[C])[C]=C([C])[C]=[C];227.1435:[C](=[C][C]=C([C])[C]=[C])[C]=C([C])[C]=[C][C]=C([C])[C]=O;229.1582:[C](=[C][C]=C([C])[C])[C]=C([C])[C]=[C][C]=C([C])[C]O[C];237.1625:[C](=[C][C]=C([C])[C]=[C][C]=[C][C])[C]=C([C])[C]=[C][C]=[C][C];251.1807:[C](=[C][C]=C([C])[C]=[C][C]=C([C])[C])[C]=C([C])[C]=[C][C]=[C][C];256.1783:[C](=[C][C]=C([C])[C]=[C][C])[C]=C([C])[C]=[C][C]=C([C])[C]O[C];281.191:[C](=[C][C]=C([C])[C]=[C][C]=[C][C])[C]=C([C])[C]=[C][C]=C([C])[C]O[C];319.2416:[C](=[C][C]=[C][C]=[C][C]=C([C])[C]=[C]C1=C([C])[C][C][C]C1([C])[C])[C]=C([C])[C];413.287:[C](=[C][C]=C([C])[C]=[C][C]=C([C])[C]=[C]C1=C([C])[C][C][C]C1([C])[C])[C]=C([C])[C]=[C][C]=C([C])[C]=O;429.3131:[C](=[C][C]=C([C])[C]=[C][C]=C([C])[C]=[C]C1=C([C])[C][C][C]C1([C])[C])[C]=C([C])[C]=[C][C]=C([C])[C]O[C];430.2953:[C](=[C][C]=[C][C]=[C][C]=C([C])[C]=[C]C1=C([C])[C][C][C]C1([C])[C])[C]=C([C])[C]=[C][C]=C([C])C(=O)O[C];431.2981:[C](=[C][C]=[C][C]=[C][C]=C([C])[C]=[C]C1=C([C])[C][C][C]C1([C])[C])[C]=C([C])[C]=[C][C]=C([C])C(=O)O[C];432.2974:[C](=[C][C]=[C][C]=[C][C]=C([C])[C]=[C]C1=C([C])[C][C][C]C1([C])[C])[C]=C([C])[C]=[C][C]=C([C])C(=O)O[C] 446.318480584 CNP0421290 C31H42O2 81.0696:[C6H9]+;95.0854:[C7H8+2H]+H+;105.069:[C8H10-H]+;107.0843:[C8H10]+H+;109.1027:[C8H12]+H+;117.0707:[C9H11-2H]+;129.0699:[C10H11-2H]+;131.0861:[C10H12-H]+;133.0639:[C9H9O]+;134.0706:[C9H9O]+H+;145.1:[C11H13]+;147.1157:[C11H15]+;155.0864:[C12H13-2H]+;157.1019:[C12H14-H]+;159.118:[C12H14]+H+;161.1327:[C12H14+2H]+H+;169.1013:[C13H15-2H]+;170.1091:[C13H16-2H]+;173.1324:[C13H16]+H+;175.1101:[C12H15O]+;181.103:[C14H15-2H]+;184.1252:[C14H17-H]+;187.1449:[C14H19]+;195.1161:[C15H17-2H]+;196.1224:[C15H18-2H]+;197.1332:[C15H18-H]+;209.1333:[C16H19-2H]+;211.1483:[C16H19]+;212.1518:[C16H19]+H+;223.1467:[C17H20-H]+;227.1435:[C16H17O+H]+H+;229.1582:[C16H20O]+H+;237.1625:[C18H22-H]+;251.1807:[C19H23]+;256.1783:[C18H22O+H]+H+;281.191:[C20H25O]+;319.2416:[C24H31]+;413.287:[C30H38O-H]+;429.3131:[C31H42O-H]+;430.2953:[C30H39O2-H]+;431.2981:[C30H39O2]+;432.2974:[C30H39O2]+H+ UHFFFAOYSA WWGLUXSMFKKERG 662.2569093905402 81.0696_29.3;95.0854_38.5;105.069_66.4;107.0843_33.5;109.1027_46.4;117.0707_34.3;129.0699_55.7;131.0861_32.8;133.0639_92.8;134.0706_32.8;145.1_47.1;147.1157_32.1;155.0864_54.9;157.1019_32.1;159.118_57.1;161.1327_50.7;169.1013_56.4;170.1091_85.6;173.1324_57.8;175.1101_42.8;181.103_32.8;184.1252_43.5;187.1449_30.7;195.1161_30.7;196.1224_37.8;197.1332_49.2;209.1333_44.2;211.1483_199.8;212.1518_45.7;223.1467_35.0;227.1435_31.4;229.1582_57.1;237.1625_64.2;251.1807_30.0;256.1783_31.4;281.191_78.5;319.2416_135.6;413.287_47.1;429.3131_135.6;430.2953_999.0;431.2981_299.7;432.2974_36.4 42 49 837 837_CNP0421290 0.8845383987584253 0.7934261805042923 InChI=1S/C31H42O2/c1-25(2)15-11-18-28(5)20-13-22-29(6)21-12-19-26(3)16-9-10-17-27(4)23-14-24-30(7)31(32)33-8/h9-10,12-17,19-24H,11,18H2,1-8H3 696.0;696.0;796.0;696.0;696.0;1160.0;796.0;708.0;708.0;796.0;696.0;796.0;696.0;696.0;1160.0;896.0;696.0;1091.0;896.0;696.0;896.0;796.0;1160.0;796.0;696.0;796.0;808.0;1355.0;796.0;796.0;1455.0;1091.0;696.0;460.0;843.0;448.0;348.0;348.0 2 81.0696:[C]([C]=[C])=C([C])[C];95.0854:[C]([C])C([C])=[C][C]=[C];105.069:[C](=[C][C]=[C][C])C([C])=[C];107.0843:[C](=[C][C]=[C][C])C([C])=[C];109.1027:[C]([C][C]C([C])=[C])=[C][C];117.0707:[C]([C])=C([C])[C]=[C][C]=[C][C];131.0861:[C](=[C][C]=C([C])[C]=[C])C([C])=[C];133.0639:[C](=[C][C]=C([C])[C]=O)C([C])=[C];134.0706:[C](=[C][C]=C([C])[C]=O)C([C])=[C];145.1:[C]=[C][C]=C([C])[C]=[C][C]=C([C])[C];147.1157:[C]=[C][C]=C([C])[C]=[C][C]=C([C])[C];157.1019:[C]=[C][C]=C([C])[C]=[C][C]=C([C])[C]=[C];159.118:[C]=[C][C]=C([C])[C]=[C][C]=C([C])[C]=[C];161.1327:[C]([C])C([C])=[C][C]=[C]C([C])=[C][C]=[C];169.1013:[C]=[C][C]=C([C])[C]=[C][C]=C([C])[C]=[C][C];170.1091:[C](=[C][C]=C([C])[C]=[C][C]=[C][C])C([C])=[C];173.1324:[C](=[C][C]=C([C])[C]=[C][C]=[C][C])C([C])=[C];175.1101:[C](=[C])[C]=C([C])[C]=[C][C]=C([C])[C]O[C];184.1252:[C](=[C][C]=C([C])[C]=[C][C]=C([C])[C])C([C])=[C];187.1449:[C](=[C][C]=C([C])[C]=[C][C]=C([C])[C])C([C])=[C];196.1224:[C]=[C][C]=C([C])[C]=[C][C]=C([C])[C]=[C][C]=[C][C];197.1332:[C]=[C][C]=C([C])[C]=[C][C]=C([C])[C]=[C][C]=[C][C];209.1333:[C](=[C][C]=C([C])[C]=[C][C]=C([C])[C]=[C])[C]=C([C])[C];211.1483:[C]=[C][C]=C([C])[C]=[C][C]=C([C])[C]=[C][C]=C([C])[C];212.1518:[C]=[C][C]=C([C])[C]=[C][C]=C([C])[C]=[C][C]=C([C])[C];223.1467:[C](=[C][C]=C([C])[C]=[C][C]=C([C])[C]=[C])[C]=C([C])[C]=[C];227.1435:[C](=[C][C]=C([C])[C]=[C])[C]=C([C])[C]=[C][C]=C([C])[C]=O;229.1582:[C](=[C][C]=C([C])[C])[C]=C([C])[C]=[C][C]=C([C])[C]O[C];237.1625:[C](=[C][C]=C([C])[C]=[C][C]=C([C])[C]=[C][C]=[C][C])[C]=[C][C];251.1807:[C](=[C][C]=C([C])[C]=[C][C]=C([C])[C]=[C][C]=C([C])[C])[C]=[C][C];256.1783:[C](=[C][C]=C([C])[C]=[C][C])[C]=C([C])[C]=[C][C]=C([C])[C]O[C];281.191:[C](=[C][C]=C([C])[C]=[C][C]=[C][C])[C]=C([C])[C]=[C][C]=C([C])[C]O[C];319.2416:[C](=[C][C]=C([C])[C]=[C][C]=C([C])[C]=[C][C]=C([C])[C])[C]=C([C])[C]=[C][C]=[C][C];413.287:[C](=[C][C]=C([C])[C]=[C][C]=C([C])[C]=[C][C]=C([C])[C][C][C]=C([C])[C])[C]=C([C])[C]=[C][C]=C([C])[C]=O;429.3131:[C](=[C][C]=C([C])[C]=[C][C]=C([C])[C]=[C][C]=C([C])[C][C][C]=C([C])[C])[C]=C([C])[C]=[C][C]=C([C])[C]O[C];430.2953:[C](=[C][C]=C([C])[C]=[C][C]=C([C])[C]=[C][C]=C([C])[C][C][C]=[C][C])[C]=C([C])[C]=[C][C]=C([C])C(=O)O[C];431.2981:[C](=[C][C]=C([C])[C]=[C][C]=C([C])[C]=[C][C]=C([C])[C][C][C]=[C][C])[C]=C([C])[C]=[C][C]=C([C])C(=O)O[C];432.2974:[C](=[C][C]=C([C])[C]=[C][C]=C([C])[C]=[C][C]=C([C])[C][C][C]=[C][C])[C]=C([C])[C]=[C][C]=C([C])C(=O)O[C] 446.318480584 CNP0281297 C31H42O2 81.0696:[C6H8]+H+;95.0854:[C7H10]+H+;105.069:[C8H10-H]+;107.0843:[C8H10]+H+;109.1027:[C8H12]+H+;117.0707:[C9H11-2H]+;131.0861:[C10H12-H]+;133.0639:[C9H9O]+;134.0706:[C9H9O]+H+;145.1:[C11H14-H]+;147.1157:[C11H14]+H+;157.1019:[C12H14-H]+;159.118:[C12H14]+H+;161.1327:[C12H16]+H+;169.1013:[C13H15-2H]+;170.1091:[C13H16-2H]+;173.1324:[C13H16]+H+;175.1101:[C12H15O]+;184.1252:[C14H18-2H]+;187.1449:[C14H18]+H+;196.1224:[C15H18-2H]+;197.1332:[C15H18-H]+;209.1333:[C16H19-2H]+;211.1483:[C16H20-H]+;212.1518:[C16H20]+;223.1467:[C17H20-H]+;227.1435:[C16H17O+H]+H+;229.1582:[C16H20O]+H+;237.1625:[C18H22-H]+;251.1807:[C19H24-H]+;256.1783:[C18H22O+H]+H+;281.191:[C20H25O]+;319.2416:[C24H30]+H+;413.287:[C30H38O-H]+;429.3131:[C31H42O-H]+;430.2953:[C30H39O2-H]+;431.2981:[C30H39O2]+;432.2974:[C30H39O2]+H+ UHFFFAOYSA JJVFBFRZNDECHL 659.8296975921023 81.0696_29.3;95.0854_38.5;105.069_66.4;107.0843_33.5;109.1027_46.4;117.0707_34.3;131.0861_32.8;133.0639_92.8;134.0706_32.8;145.1_47.1;147.1157_32.1;157.1019_32.1;159.118_57.1;161.1327_50.7;169.1013_56.4;170.1091_85.6;173.1324_57.8;175.1101_42.8;184.1252_43.5;187.1449_30.7;196.1224_37.8;197.1332_49.2;209.1333_44.2;211.1483_199.8;212.1518_45.7;223.1467_35.0;227.1435_31.4;229.1582_57.1;237.1625_64.2;251.1807_30.0;256.1783_31.4;281.191_78.5;319.2416_135.6;413.287_47.1;429.3131_135.6;430.2953_999.0;431.2981_299.7;432.2974_36.4 38 49 837 837_CNP0281297 0.8766125476238499 1.0 InChI=1S/C24H42N2O4/c1-15(23(29)25-17-7-5-6-8-17)18-9-12-24(3)13-10-19(16(2)21(24)22(18)28)26-20(27)11-14-30-4/h15-19,21-22,28H,5-14H2,1-4H3,(H,25,29)(H,26,27) 713.0;1101.0;1201.0;696.0;696.0;796.0;1044.0;796.0;696.0;796.0;696.0;696.0;796.0;1592.0;796.0;1056.0;796.0;1044.0;1244.0;348.0;1161.0;665.0;665.0;1244.0;305.0;920.0;820.0;808.0;460.0;448.0;348.0;348.0 2 87.0447:[C]([C][C][O])O[C];100.0758:[C]([C])([C][C])C(=[N])[O];121.1015:[C]1[C][C][C]([C])[C]C1([C])[C];143.0858:[C]([C]C(=N[C][C][C])[O])O[C];157.1003:[C]([C]C(=N[C]([C])[C][C])[O])O[C];159.1166:[C]([C]C(=N[C]([C])[C][C])[O])O[C];169.0996:[C]1[C][C][C]([C]1)N=C([C][C][C][O])[O];170.1069:[C][C][C]([C][C])N=C([C][C]O[C])[O];171.1167:[C][C][C]([C][C])N=C([C][C]O[C])[O];173.1333:[C][C][C]([C][C])N=C([C][C]O[C])[O];183.1159:[C]1[C][C][C]([C]1)N=C([C]([C])[C][C][O])[O];184.1217:[C]1[C][C][C]([C]1)N=C([C]([C])[C][C][O])[O];185.1316:[C]1[C][C][C]([C]1)N=C([C]([C])[C][C][O])[O];193.1218:[C]1[C][C]([C]([C])C(=N[C])[O])[C]([C][C]1[C])[O];199.1471:[C]1[C][C][C]([C]1)N=C([C]([C])[C]([C])[C][O])[O];209.1311:[C]1[C][C]([C]([C])[C]([C][O])[C]1[C])N=C([C][C])[O];210.1397:[C]1[C][C]([C]([C])[C][C]1[C])N=C([C][C]O[C])[O];227.143:[C]1[C][C]([C][C]([C][O])[C]1[C])N=C([C][C]O[C])[O];229.1571:[C]1[C][C]([C][C]([C][O])[C]1[C])N=C([C][C]O[C])[O];283.2059:[C]1[C][C][C]([C]2[C]([C])[C]([C][C]C12[C])N=C([C][C]O[C])[O])[O];317.2268:[C]1[C][C][C]([C]1)N=C([C][C]2[C][C]C3([C])[C][C][C]([C]([C])[C]3[C]2[O])[N])[O];335.236:[C]1[C][C]([C]([C])C(=[N])[O])[C]([C]2[C]([C])[C]([C][C]C12[C])N=[C][C][C]O[C])[O];336.2409:[C]1[C][C]([C]([C])C(=[N])[O])[C]([C]2[C]([C])[C]([C][C]C12[C])N=[C][C][C]O[C])[O];352.2642:[C]1[C][C][C]([C]1)N=C([C]([C])[C][C]([C]2[C]([C])[C]([C][C][C]2[C])N=C([C])[O])[O])[O];353.2461:[C]1[C][C]([C]([C])C(=[N])[O])[C]([C]2[C]([C])[C]([C][C]C12[C])N=C([C][C]O[C])[O])[O];370.2734:[C]1[C][C][C]([C]1)N=C([C]([C])[C]2[C][C]C3([C])[C][C][C]([C]([C])[C]3[C]2[O])N=[C][C][C])[O];371.2762:[C]1[C][C][C]([C]1)N=C([C]([C])[C]2[C][C]C3([C])[C][C][C]([C]([C])[C]3[C]2[O])N=[C][C][C])[O];388.2825:[C]1[C][C][C]([C]1)N=C([C][C]2[C][C]C3([C])[C][C][C]([C]([C])[C]3[C]2[O])N=[C][C][C]O[C])[O];389.2882:[C]1[C][C][C]([C]1)N=C([C]([C])[C]2[C][C]C3([C])[C][C][C]([C]([C])[C]3[C]2[O])N=C([C][C])[O])[O];406.2944:[C]1[C][C][C]([C]1)N=C([C][C]2[C][C]C3([C])[C][C][C]([C]([C])[C]3[C]2[O])N=C([C][C]O[C])[O])[O];407.2991:[C]1[C][C][C]([C]1)N=C([C][C]2[C][C]C3([C])[C][C][C]([C]([C])[C]3[C]2[O])N=C([C][C]O[C])[O])[O];408.3028:[C]1[C][C][C]([C]1)N=C([C][C]2[C][C]C3([C])[C][C][C]([C]([C])[C]3[C]2[O])N=C([C][C]O[C])[O])[O] 422.31445782399993 CNP0222364 C24H42N2O4 87.0447:[C4H8O2-H]+;100.0758:[C5H8NO+H]+H+;121.1015:[C9H15-2H]+;143.0858:[C7H13NO2]+;157.1003:[C8H15NO2]+;159.1166:[C8H15NO2+H]+H+;169.0996:[C9H14NO2]+H+;170.1069:[C9H17NO2-H]+;171.1167:[C9H17NO2]+;173.1333:[C9H17NO2+H]+H+;183.1159:[C10H17NO2]+;184.1217:[C10H17NO2]+H+;185.1316:[C10H17NO2+H]+H+;193.1218:[C11H17NO2-2H]+;199.1471:[C11H19NO2+H]+H+;209.1311:[C12H19NO2]+;210.1397:[C12H21NO2-H]+;227.143:[C12H20NO3]+H+;229.1571:[C12H20NO3+2H]+H+;283.2059:[C16H28NO3]+H+;317.2268:[C19H31N2O2-2H]+;335.236:[C19H31N2O3]+;336.2409:[C19H31N2O3]+H+;352.2642:[C20H33N2O3+2H]+H+;353.2461:[C19H33N2O4]+;370.2734:[C23H36N2O2-2H]+;371.2762:[C23H36N2O2-H]+;388.2825:[C23H37N2O3-H]+;389.2882:[C23H38N2O3-H]+;406.2944:[C23H39N2O4-H]+;407.2991:[C23H39N2O4]+;408.3028:[C23H39N2O4]+H+ UHFFFAOYSA GEQWUBLKSRVCLJ 1149.7914255882538 87.0447_91.7;100.0758_265.0;121.1015_91.7;143.0858_85.6;157.1003_167.2;159.1166_118.2;169.0996_81.6;170.1069_122.3;171.1167_159.0;173.1333_116.2;183.1159_224.3;184.1217_173.3;185.1316_185.5;193.1218_108.1;199.1471_189.6;209.1311_265.0;210.1397_120.3;227.143_136.6;229.1571_97.9;283.2059_101.9;317.2268_152.9;335.236_672.8;336.2409_83.6;352.2642_265.0;353.2461_110.1;370.2734_999.0;371.2762_326.2;388.2825_530.1;389.2882_106.0;406.2944_570.9;407.2991_171.3;408.3028_87.7 32 41 843 843_CNP0222364 0.9959431344983083 0.9700745247990812 InChI=1S/C24H42N2O4/c1-16(23(29)26-13-6-5-7-14-26)18-8-11-24(3)12-9-19(17(2)21(24)22(18)28)25-20(27)10-15-30-4/h16-19,21-22,28H,5-15H2,1-4H3,(H,25,27) 713.0;1101.0;1201.0;696.0;696.0;796.0;1044.0;796.0;696.0;796.0;696.0;696.0;796.0;1201.0;796.0;1056.0;796.0;1044.0;1244.0;348.0;1161.0;970.0;1001.0;1201.0;610.0;920.0;820.0;808.0;460.0;448.0;348.0;348.0 2 87.0447:[C]([C][C][O])O[C];100.0758:[C]([C])[N]C([C][C])=O;121.1015:[C]1[C][C][C]([C])[C]C1([C])[C];143.0858:[C]([C]C(=N[C][C][C])[O])O[C];157.1003:[C]([C]C(=N[C]([C])[C][C])[O])O[C];159.1166:[C]([C]C(=N[C]([C])[C][C])[O])O[C];169.0996:[C]1[C][C][C]N([C]1)C([C][C][C][O])=O;170.1069:[C][C][C]([C][C])N=C([C][C]O[C])[O];171.1167:[C][C][C]([C][C])N=C([C][C]O[C])[O];173.1333:[C][C][C]([C][C])N=C([C][C]O[C])[O];183.1159:[C]1[C][C][C]N([C]1)C([C]([C])[C][C][O])=O;184.1217:[C]1[C][C][C]N([C]1)C([C]([C])[C][C][O])=O;185.1316:[C]1[C][C][C]N([C]1)C([C]([C])[C][C][O])=O;193.1218:[C]1[C][C]([C]([C])[C]=O)[C]([C]C1([C])[C][C])[O];199.1471:[C]1[C][C][C]N([C]1)C([C]([C])[C]([C])[C][O])=O;209.1311:[C]1[C][C]([C]([C])[C]([C][O])[C]1[C])N=C([C][C])[O];210.1397:[C]1[C][C]([C]([C])[C][C]1[C])N=C([C][C]O[C])[O];227.143:[C]1[C][C]([C][C]([C][O])[C]1[C])N=C([C][C]O[C])[O];229.1571:[C]1[C][C]([C][C]([C][O])[C]1[C])N=C([C][C]O[C])[O];283.2059:[C]1[C][C][C]([C]2[C]([C])[C]([C][C]C12[C])N=C([C][C]O[C])[O])[O];317.2268:[C]1[C][C][C]N([C]1)C([C][C]2[C][C]C3([C])[C][C][C]([C]([C])[C]3[C]2[O])[N])=O;335.236:[C]1[C][C]([C]([C])C([N])=O)[C]([C]2[C]([C])[C]([C][C]C12[C])N=[C][C][C]O[C])[O];336.2409:[C]([C])[C][N]C([C]([C])[C]1[C][C]C2([C])[C][C][C]([C]([C])[C]2[C]1[O])N=[C][O])=O;352.2642:[C]([C])[C][N]C([C]([C])[C]1[C][C]C2([C])[C][C][C]([C]([C])[C]2[C]1[O])N=C([C])[O])=O;353.2461:[C]1[C][C]([C]([C])C([N])=O)[C]([C]2[C]([C])[C]([C][C]C12[C])N=C([C][C]O[C])[O])[O];370.2734:[C]1[C][C][C]N([C]1)C([C]([C])[C]2[C][C]C3([C])[C][C][C]([C]([C])[C]3[C]2[O])N=[C][C][C])=O;371.2762:[C]1[C][C][C]N([C]1)C([C]([C])[C]2[C][C]C3([C])[C][C][C]([C]([C])[C]3[C]2[O])N=[C][C][C])=O;388.2825:[C]1[C][C][C]N([C]1)C([C][C]2[C][C]C3([C])[C][C][C]([C]([C])[C]3[C]2[O])N=[C][C][C]O[C])=O;389.2882:[C]1[C][C][C]N([C]1)C([C]([C])[C]2[C][C]C3([C])[C][C][C]([C]([C])[C]3[C]2[O])N=C([C][C])[O])=O;406.2944:[C]1[C][C][C]N([C]1)C([C][C]2[C][C]C3([C])[C][C][C]([C]([C])[C]3[C]2[O])N=C([C][C]O[C])[O])=O;407.2991:[C]1[C][C][C]N([C]1)C([C][C]2[C][C]C3([C])[C][C][C]([C]([C])[C]3[C]2[O])N=C([C][C]O[C])[O])=O;408.3028:[C]1[C][C][C]N([C]1)C([C][C]2[C][C]C3([C])[C][C][C]([C]([C])[C]3[C]2[O])N=C([C][C]O[C])[O])=O 422.31445782399993 CNP0287988 C24H42N2O4 87.0447:[C4H8O2-H]+;100.0758:[C5H8NO+H]+H+;121.1015:[C9H15-2H]+;143.0858:[C7H13NO2]+;157.1003:[C8H15NO2]+;159.1166:[C8H15NO2+H]+H+;169.0996:[C9H14NO2]+H+;170.1069:[C9H17NO2-H]+;171.1167:[C9H17NO2]+;173.1333:[C9H17NO2+H]+H+;183.1159:[C10H17NO2]+;184.1217:[C10H17NO2]+H+;185.1316:[C10H17NO2+H]+H+;193.1218:[C12H19O2-2H]+;199.1471:[C11H19NO2+H]+H+;209.1311:[C12H19NO2]+;210.1397:[C12H21NO2-H]+;227.143:[C12H20NO3]+H+;229.1571:[C12H20NO3+2H]+H+;283.2059:[C16H28NO3]+H+;317.2268:[C19H31N2O2-2H]+;335.236:[C19H30N2O3]+H+;336.2409:[C19H31N2O3]+H+;352.2642:[C20H33N2O3+2H]+H+;353.2461:[C19H32N2O4]+H+;370.2734:[C23H36N2O2-2H]+;371.2762:[C23H36N2O2-H]+;388.2825:[C23H37N2O3-H]+;389.2882:[C23H38N2O3-H]+;406.2944:[C23H39N2O4-H]+;407.2991:[C23H39N2O4]+;408.3028:[C23H39N2O4]+H+ UHFFFAOYSA FJSCLNFECOUEBO 1115.3833707955832 87.0447_91.7;100.0758_265.0;121.1015_91.7;143.0858_85.6;157.1003_167.2;159.1166_118.2;169.0996_81.6;170.1069_122.3;171.1167_159.0;173.1333_116.2;183.1159_224.3;184.1217_173.3;185.1316_185.5;193.1218_108.1;199.1471_189.6;209.1311_265.0;210.1397_120.3;227.143_136.6;229.1571_97.9;283.2059_101.9;317.2268_152.9;335.236_672.8;336.2409_83.6;352.2642_265.0;353.2461_110.1;370.2734_999.0;371.2762_326.2;388.2825_530.1;389.2882_106.0;406.2944_570.9;407.2991_171.3;408.3028_87.7 32 41 843 843_CNP0287988 1.0 0.9413344846360328 InChI=1S/C24H42N2O4/c1-15(23(29)25-17-8-6-5-7-9-17)18-10-12-24(3)13-11-19(26-20(27)14-30-4)16(2)21(24)22(18)28/h15-19,21-22,28H,5-14H2,1-4H3,(H,25,29)(H,26,27) 1101.0;1201.0;696.0;696.0;796.0;1392.0;1392.0;1392.0;1001.0;1101.0;1201.0;1256.0;796.0;1056.0;796.0;696.0;796.0;796.0;853.0;1044.0;1044.0;1244.0;696.0;920.0;820.0;808.0;460.0;448.0;348.0;348.0 2 100.0758:[C]([C])([C][C])C(=[N])[O];121.1015:[C]1[C][C][C]([C])[C]C1([C])[C];143.0858:[C]([C])[C]([C])N=C([C]O[C])[O];157.1003:[C][C][C]([C][C])N=C([C]O[C])[O];159.1166:[C][C][C]([C][C])N=C([C]O[C])[O];169.0996:[C]([C])[C]([C])N=C([C]([C])[C][C][O])[O];170.1069:[C]([C])[C]([C])N=C([C]([C])[C][C][O])[O];171.1167:[C]([C][C]N=C([C]O[C])[O])[C]([C])[C];183.1159:[C]1[C][C]([C]([C])C(=[N])[O])[C]([C][C]1[C])[O];184.1217:[C]1[C][C]([C]([C])C(=[N])[O])[C]([C][C]1[C])[O];185.1316:[C]1[C][C]([C]([C])C(=[N])[O])[C]([C][C]1[C])[O];193.1218:[C]1[C][C]([C]([C])[C]([C][O])[C]1[C])N=C([C])[O];199.1471:[C]1[C][C][C][C]([C]1)N=C([C]([C])[C][C][O])[O];209.1311:[C]1[C][C]([C]([C])[C]([C][O])C1([C])[C])N=C([C])[O];210.1397:[C]1[C][C][C][C]([C]1)N=C([C]([C])[C]([C])[C][O])[O];227.143:[C]1[C][C]([C]([C])[C]([C][O])[C]1[C])N=C([C]O[C])[O];229.1571:[C]1[C][C]([C]([C])[C]([C][O])[C]1[C])N=C([C]O[C])[O];283.2059:[C]1[C][C]([C])[C]([C]2[C]([C])[C]([C][C]C12[C])N=C([C]O[C])[O])[O];317.2268:[C]1[C][C][C][C]([C]1)N=C([C][C]2[C][C]C3([C])[C][C][C][C]([C])[C]3[C]2[O])[O];335.236:[C]([C])[C]N=C([C]([C])[C]1[C][C]C2([C])[C][C][C]([C]([C])[C]2[C]1[O])N=[C][O])[O];336.2409:[C]([C])[C]N=C([C]([C])[C]1[C][C]C2([C])[C][C][C]([C]([C])[C]2[C]1[O])N=[C][O])[O];352.2642:[C]([C])[C]([C])N=C([C]([C])[C]1[C][C]C2([C])[C][C][C]([C]([C])[C]2[C]1[O])N=[C][O])[O];353.2461:[C]1[C][C]([C]([C])C(=N[C])[O])[C]([C]2[C]([C])[C]([C][C]C12[C])N=C([C]O[C])[O])[O];370.2734:[C]1[C][C][C][C]([C]1)N=C([C]([C])[C]2[C][C]C3([C])[C][C][C]([C]([C])[C]3[C]2[O])N=[C][C])[O];371.2762:[C]1[C][C][C][C]([C]1)N=C([C]([C])[C]2[C][C]C3([C])[C][C][C]([C]([C])[C]3[C]2[O])N=[C][C])[O];388.2825:[C]1[C][C][C][C]([C]1)N=C([C][C]2[C][C]C3([C])[C][C][C]([C]([C])[C]3[C]2[O])N=[C][C]O[C])[O];389.2882:[C]1[C][C][C][C]([C]1)N=C([C]([C])[C]2[C][C]C3([C])[C][C][C]([C]([C])[C]3[C]2[O])N=C([C])[O])[O];406.2944:[C]1[C][C][C][C]([C]1)N=C([C][C]2[C][C]C3([C])[C][C][C]([C]([C])[C]3[C]2[O])N=C([C]O[C])[O])[O];407.2991:[C]1[C][C][C][C]([C]1)N=C([C][C]2[C][C]C3([C])[C][C][C]([C]([C])[C]3[C]2[O])N=C([C]O[C])[O])[O];408.3028:[C]1[C][C][C][C]([C]1)N=C([C][C]2[C][C]C3([C])[C][C][C]([C]([C])[C]3[C]2[O])N=C([C]O[C])[O])[O] 422.31445782399993 CNP0069388 C24H42N2O4 100.0758:[C5H8NO+H]+H+;121.1015:[C9H15-2H]+;143.0858:[C7H13NO2]+;157.1003:[C8H15NO2]+;159.1166:[C8H15NO2+H]+H+;169.0996:[C9H15NO2]+;170.1069:[C9H15NO2]+H+;171.1167:[C9H16NO2]+H+;183.1159:[C10H16NO2]+H+;184.1217:[C10H16NO2+H]+H+;185.1316:[C10H16NO2+2H]+H+;193.1218:[C11H17NO2-2H]+;199.1471:[C11H19NO2+H]+H+;209.1311:[C12H19NO2]+;210.1397:[C12H21NO2-H]+;227.143:[C12H21NO3]+;229.1571:[C12H21NO3+H]+H+;283.2059:[C16H27NO3+H]+H+;317.2268:[C20H33NO2-2H]+;335.236:[C19H31N2O3]+;336.2409:[C19H31N2O3]+H+;352.2642:[C20H33N2O3+2H]+H+;353.2461:[C19H32N2O4]+H+;370.2734:[C23H36N2O2-2H]+;371.2762:[C23H36N2O2-H]+;388.2825:[C23H37N2O3-H]+;389.2882:[C23H38N2O3-H]+;406.2944:[C23H39N2O4-H]+;407.2991:[C23H39N2O4]+;408.3028:[C23H39N2O4]+H+ UHFFFAOYSA AVPRHXKBNPWLFP 1082.3383190450484 100.0758_265.0;121.1015_91.7;143.0858_85.6;157.1003_167.2;159.1166_118.2;169.0996_81.6;170.1069_122.3;171.1167_159.0;183.1159_224.3;184.1217_173.3;185.1316_185.5;193.1218_108.1;199.1471_189.6;209.1311_265.0;210.1397_120.3;227.143_136.6;229.1571_97.9;283.2059_101.9;317.2268_152.9;335.236_672.8;336.2409_83.6;352.2642_265.0;353.2461_110.1;370.2734_999.0;371.2762_326.2;388.2825_530.1;389.2882_106.0;406.2944_570.9;407.2991_171.3;408.3028_87.7 30 41 843 843_CNP0069388 0.9693488450697385 0.9058173749989537 InChI=1S/C29H42O2/c1-18-7-8-20-11-15-28(5)21(25(20)19(18)2)9-10-23-26(3)14-13-24(31)27(4,17-30)22(26)12-16-29(23,28)6/h7-9,22-24,30-31H,10-17H2,1-6H3 796.0;1144.0;696.0;1392.0;696.0;1656.0;1920.0;1308.0;1508.0;1044.0;1044.0;960.0;1060.0;796.0;696.0;696.0;696.0;1856.0;1756.0;1244.0;2020.0;1244.0;1672.0;1572.0;1244.0;1492.0;908.0;808.0;808.0;448.0;448.0;348.0;348.0 2 87.0447:[C]([C])([C][O])[C][O];91.0546:[c]1[c][c]c([C])[c][c]1;119.087:[c]1[c]c([C])c([C])[c]c1[C];121.1015:[C]1[C]=[C]C([C])([C])[C]([C])[C]1;133.1016:[c]1[c]c([C])c([C])[c]c1[C][C];143.0858:c([C])([c])c([C])c(c([c])[C])[C]=[C];147.1172:[c]([c]c([C])[c][C])[c][C][C][C][C];157.1003:[c]1[c][c]c([C])c2c1[C][C][C]([C])[C]2;159.1166:[c]1[c][c]c([C])c2c1[C][C][C]([C])[C]2;169.0996:[c]1[c][c]c([C])c2c1[C][C][C]([C])C2=[C];170.1069:[c]1[c][c]c([C])c2c1[C][C][C]([C])C2=[C];171.1167:[c]1[c]c([C])c([C])c2c1[C][C][C]([C])[C]2;173.1333:[c]1[c]c([C])c([C])c2c1[C][C][C]([C])[C]2;183.1159:[c]1[c]c([C])c([C])c2c1[C][C][C]([C])C2=[C];184.1217:[c]1[c]c([C])c([C])c2c1[C][C][C]([C])C2=[C];185.1316:[c]1[c]c([C])c([C])c2c1[C][C][C]([C])C2=[C];199.1471:[c]1[c]c([C])c([C])c2c1[C][C][C]([C])C2=[C][C];209.1311:[c]1[c]c([C])c([C])c2c1[C][C]C([C])([C]2)[C]([C])[C];210.1397:[C]1[C]c([c])c(c([C])c([C])[c])C(=[C])C1([C])[C][C];270.1859:[C]1[C]=[C]C([C])([C])C2([C])[C][C][C]3C([C])([C][C][C]([C]3[C])[O])[C]12;283.2059:[C]1[C]=C2[c][c][C][C]C2([C])C3([C])[C][C][C]([C]([C])[C]13)[C]([C])[C][O];317.2268:[c]1[c][c]c([C])c2c1[C][C]C3([C])C2=[C][C][C]4C([C])([C][C])[C][C][C]C43[C];335.236:[c]([c])c1[C][C]C2([C])C(=[C][C][C]3C4([C])[C][C][C]([C]([C])[C]4[C][C]C32[C])[O])[c]1;336.2409:[c]([c])c1[C][C]C2([C])C(=[C][C][C]3C4([C])[C][C][C]([C]([C])[C]4[C][C]C32[C])[O])[c]1;352.2642:[c]1[c][c]c([C])c2c1[C][C]C3([C])C2=[C][C][C]4[C]([C])[C]([C][C]C43[C])[C]([C])[C][O];353.2461:[c]1[c]c([C])c([C])c2c1[C][C]C([C])(C2=[C])[C]([C])[C][C][C]C([C])([C][O])[C]([C])[O];370.2734:[c]1[c]c([C])c([C])c2c1[C][C]C3([C])C2=[C][C][C]4C5([C])[C][C][C][C]([C])[C]5[C][C]C43[C];371.2762:[c]1[c]c([C])c([C])c2c1[C][C]C3([C])C2=[C][C][C]4C5([C])[C][C][C][C]([C])[C]5[C][C]C43[C];388.2825:[c]1[c][c]c([C])c2c1[C][C]C3([C])C2=[C][C][C]4C5([C])[C][C][C](C([C])([C])[C]5[C][C]C43[C])[O];389.2882:[c]1[c]c([C])c([C])c2c1[C][C]C3([C])C2=[C][C][C]4C5([C])[C][C][C]([C]([C])[C]5[C][C]C43[C])[O];406.2944:[c]1[c][c]c([C])c2c1[C][C]C3([C])C2=[C][C][C]4C5([C])[C][C][C](C([C])([C][O])[C]5[C][C]C43[C])[O];407.2991:[c]1[c][c]c([C])c2c1[C][C]C3([C])C2=[C][C][C]4C5([C])[C][C][C](C([C])([C][O])[C]5[C][C]C43[C])[O];408.3028:[c]1[c][c]c([C])c2c1[C][C]C3([C])C2=[C][C][C]4C5([C])[C][C][C](C([C])([C][O])[C]5[C][C]C43[C])[O] 422.318480584 CNP0314448 C29H42O2 87.0447:[C4H8O2-H]+;91.0546:[C7H5+H]+H+;119.087:[C9H10]+H+;121.1015:[C9H12]+H+;133.1016:[C10H12]+H+;143.0858:[C11H11]+;147.1172:[C11H15]+;157.1003:[C12H12]+H+;159.1166:[C12H12+2H]+H+;169.0996:[C13H13]+;170.1069:[C13H13]+H+;171.1167:[C13H15]+;173.1333:[C13H15+H]+H+;183.1159:[C14H16-H]+;184.1217:[C14H16]+;185.1316:[C14H16]+H+;199.1471:[C15H18]+H+;209.1311:[C16H19-2H]+;210.1397:[C16H19-H]+;270.1859:[C19H28O-2H]+;283.2059:[C20H28O-H]+;317.2268:[C24H31-2H]+;335.236:[C24H32O-H]+;336.2409:[C24H32O]+;352.2642:[C25H33O+2H]+H+;353.2461:[C24H34O2-H]+;370.2734:[C28H36-2H]+;371.2762:[C28H36-H]+;388.2825:[C28H37O-H]+;389.2882:[C28H38O-H]+;406.2944:[C28H39O2-H]+;407.2991:[C28H39O2]+;408.3028:[C28H39O2]+H+ UHFFFAOYSA NOMDWAAODUIOPI 1041.5010509226568 87.0447_91.7;91.0546_83.6;119.087_165.1;121.1015_91.7;133.1016_154.9;143.0858_85.6;147.1172_157.0;157.1003_167.2;159.1166_118.2;169.0996_81.6;170.1069_122.3;171.1167_159.0;173.1333_116.2;183.1159_224.3;184.1217_173.3;185.1316_185.5;199.1471_189.6;209.1311_265.0;210.1397_120.3;270.1859_142.7;283.2059_101.9;317.2268_152.9;335.236_672.8;336.2409_83.6;352.2642_265.0;353.2461_110.1;370.2734_999.0;371.2762_326.2;388.2825_530.1;389.2882_106.0;406.2944_570.9;407.2991_171.3;408.3028_87.7 33 41 843 843_CNP0314448 0.9373510938329037 0.8772205932664388 InChI=1S/C29H42O2/c1-17-8-9-19-12-14-28(6)20(24(19)18(17)2)10-11-23-27(5)16-21(30)25(31)26(3,4)22(27)13-15-29(23,28)7/h8-10,21-23,25,30-31H,11-16H2,1-7H3 1044.0;1144.0;696.0;1392.0;696.0;1656.0;1920.0;1308.0;1508.0;1044.0;1044.0;960.0;1060.0;796.0;696.0;696.0;696.0;1856.0;1756.0;1256.0;1392.0;1044.0;1044.0;796.0;1492.0;1224.0;1156.0;808.0;708.0;448.0;348.0;348.0 2 87.0447:[C]([C][O])([C][C])[O];91.0546:[c]1[c][c]c([C])[c][c]1;119.087:[c]1[c]c([C])c([C])[c]c1[C];121.1015:[C]1[C]=[C]C([C])([C])[C]([C])[C]1;133.1016:[c]1[c]c([C])c([C])[c]c1[C][C];143.0858:c([C])([c])c([C])c(c([c])[C])[C]=[C];147.1172:[c]([c]c([C])[c][C])[c][C][C][C][C];157.1003:[c]1[c][c]c([C])c2c1[C][C][C]([C])[C]2;159.1166:[c]1[c][c]c([C])c2c1[C][C][C]([C])[C]2;169.0996:[c]1[c][c]c([C])c2c1[C][C][C]([C])C2=[C];170.1069:[c]1[c][c]c([C])c2c1[C][C][C]([C])C2=[C];171.1167:[c]1[c]c([C])c([C])c2c1[C][C][C]([C])[C]2;173.1333:[c]1[c]c([C])c([C])c2c1[C][C][C]([C])[C]2;183.1159:[c]1[c]c([C])c([C])c2c1[C][C][C]([C])C2=[C];184.1217:[c]1[c]c([C])c([C])c2c1[C][C][C]([C])C2=[C];185.1316:[c]1[c]c([C])c([C])c2c1[C][C][C]([C])C2=[C];199.1471:[c]1[c]c([C])c([C])c2c1[C][C][C]([C])C2=[C][C];209.1311:[c]1[c]c([C])c([C])c2c1[C][C]C([C])([C]2)[C]([C])[C];210.1397:[C]1[C]c([c])c(c([C])c([C])[c])C(=[C])C1([C])[C][C];270.1859:[C]1[C]=[C][C]([C])C2([C])[C][C][C]3C([C])([C])[C]([C][C]C3([C])[C]12)[O];283.2059:[c]1[c]c([C])c([C])c2c1[C][C][C]([C])C2=[C][C][C][C]([C])[C][C][O];335.236:[c]1[c][c]c([C])c2c1[C][C]C3([C])C2=[C][C][C]4C([C])([C][C][O])[C][C][C]C43[C];336.2409:[c]1[c][c]c([C])c2c1[C][C]C3([C])C2=[C][C][C]4C([C])([C][C][O])[C][C][C]C43[C];352.2642:[c]1[c]c([C])c([C])c2c1[C][C]C3([C])C2=[C][C][C]4C([C])([C][C][O])[C][C][C]C43[C];353.2461:[c]1[c]c([C])c([C])c2c1[C][C]C([C])(C2=[C])[C]([C])[C][C][C]C([C])([C])[C]([C][O])[O];370.2734:[C]1[C]=C2c([c][C])[c][C][C]C2([C])C3([C])[C][C][C]4C([C])([C])[C]([C]([C]C4([C])[C]13)[O])[O];371.2762:[c]1[c]c([C])c([C])c2c1[C][C]C3([C])C2=[C][C][C]4C([C])([C][C])[C]([C][C]C43[C])[C]([C])[C];388.2825:[c]1[c][c]c([C])c2c1[C][C]C3([C])C2=[C][C][C]4C5([C])[C][C][C](C([C])([C])[C]5[C][C]C43[C])[O];389.2882:[c]1[c][c]c([C])c2c1[C][C]C3([C])C2=[C][C][C]4C5([C])[C][C][C](C([C])([C])[C]5[C][C]C43[C])[O];406.2944:[c]1[c][c]c([C])c2c1[C][C]C3([C])C2=[C][C][C]4C5([C])[C][C]([C](C([C])([C])[C]5[C][C]C43[C])[O])[O];407.2991:[c]1[c][c]c([C])c2c1[C][C]C3([C])C2=[C][C][C]4C5([C])[C][C]([C](C([C])([C])[C]5[C][C]C43[C])[O])[O];408.3028:[c]1[c][c]c([C])c2c1[C][C]C3([C])C2=[C][C][C]4C5([C])[C][C]([C](C([C])([C])[C]5[C][C]C43[C])[O])[O] 422.318480584 CNP0130933 C29H42O2 87.0447:[C4H7O2]+;91.0546:[C7H5+H]+H+;119.087:[C9H10]+H+;121.1015:[C9H12]+H+;133.1016:[C10H12]+H+;143.0858:[C11H11]+;147.1172:[C11H15]+;157.1003:[C12H12]+H+;159.1166:[C12H12+2H]+H+;169.0996:[C13H13]+;170.1069:[C13H13]+H+;171.1167:[C13H15]+;173.1333:[C13H15+H]+H+;183.1159:[C14H16-H]+;184.1217:[C14H16]+;185.1316:[C14H16]+H+;199.1471:[C15H18]+H+;209.1311:[C16H19-2H]+;210.1397:[C16H19-H]+;270.1859:[C19H28O-2H]+;283.2059:[C20H26O]+H+;335.236:[C24H31O]+;336.2409:[C24H31O]+H+;352.2642:[C25H34O+H]+H+;353.2461:[C24H34O2-H]+;370.2734:[C25H37O2]+H+;371.2762:[C28H36-H]+;388.2825:[C28H37O-H]+;389.2882:[C28H37O]+;406.2944:[C28H39O2-H]+;407.2991:[C28H39O2]+;408.3028:[C28H39O2]+H+ UHFFFAOYSA WDJDZMKAFALYIS 1008.6207164871925 87.0447_91.7;91.0546_83.6;119.087_165.1;121.1015_91.7;133.1016_154.9;143.0858_85.6;147.1172_157.0;157.1003_167.2;159.1166_118.2;169.0996_81.6;170.1069_122.3;171.1167_159.0;173.1333_116.2;183.1159_224.3;184.1217_173.3;185.1316_185.5;199.1471_189.6;209.1311_265.0;210.1397_120.3;270.1859_142.7;283.2059_101.9;335.236_672.8;336.2409_83.6;352.2642_265.0;353.2461_110.1;370.2734_999.0;371.2762_326.2;388.2825_530.1;389.2882_106.0;406.2944_570.9;407.2991_171.3;408.3028_87.7 32 41 843 843_CNP0130933 0.9241487273468881 0.8165087584474143 InChI=1S/C29H42O2/c1-25(2)17-19-18(16-24(25)31)10-14-28(6)20(19)8-9-22-27(5)13-12-23(30)26(3,4)21(27)11-15-29(22,28)7/h8-9,16,21-23,30H,10-15,17H2,1-7H3 1656.0;1656.0;1156.0;1656.0;1656.0;1656.0;1756.0;1492.0;1392.0;1392.0;1439.0;1492.0;1392.0;1392.0;1439.0;1392.0;1392.0;796.0;696.0;796.0;696.0;696.0;1144.0;1492.0;808.0;708.0;448.0;348.0;348.0 2 91.0546:[C]1[C][C][C]=[C][C]1[C];119.087:[C]1=[C][C]C([C])([C])[C]([C])[C]1;121.1015:[C]1[C][C]C([C])([C])[C][C]1[C];133.1016:[C]1=[C][C]C([C])([C][C])[C]([C])[C]1;147.1172:[C]1=[C][C]C([C])([C])C([C])([C][C])[C]1;157.1003:[C]1=[C]C2=[C][C][C][C]C2([C])[C]([C])[C]1;159.1166:[C]1=[C]C2=[C][C][C][C]C2([C])[C]([C])[C]1;169.0996:[C]1=[C]C2=[C]C([C][C]C2([C])[C]([C])[C]1)=[C];170.1069:[C]1=[C]C2=[C]C([C][C]C2([C])[C]([C])[C]1)=[C];171.1167:[C]1=[C]C2=[C]C([C][C]C2([C])[C]([C])[C]1)=[C];173.1333:[C]1[C]C2=[C][C]C([C])([C])[C]C2=[C][C]1[C];183.1159:[C]1=[C]C2=C([C])C([C][C]C2([C])[C]([C])[C]1)=[C];184.1217:[C]1=[C]C2=C([C])C([C][C]C2([C])[C]([C])[C]1)=[C];185.1316:[C]1=[C]C2=C([C])C([C][C]C2([C])[C]([C])[C]1)=[C];199.1471:[C]=[C]C1=C2[C]C([C])([C])[C][C]=C2[C][C][C]1[C];227.143:[C](=[C]C1=C2[C]C([C])([C])C([C]=C2[C][C][C]1[C])=O)[C];229.1571:[C]1[C]C2=[C]C(C([C])([C])[C]C2=[C]C1([C])[C]([C])[C])=O;270.1859:[C]1=[C]C2=C3[C]C([C])([C])C([C]=C3[C][C]C2([C])C([C])([C])[C]1)=O;283.2059:[C]1=[C]C2=C3[C]C([C])([C])C([C]=C3[C][C]C2([C])C([C])([C][C])[C]1)=O;335.236:[C]1=[C]C2=C3[C]C([C])([C])C([C]=C3[C][C]C2([C])C4([C])[C][C][C]C([C])([C])[C]14)=O;336.2409:[C]1=[C]C2=C3[C]C([C])([C])C([C]=C3[C][C]C2([C])C4([C])[C][C][C]C([C])([C])[C]14)=O;352.2642:[C]1=[C]C2=C([C])C([C][C]C2([C])C3([C])[C][C][C]4C([C])([C])[C]([C][C]C4([C])[C]13)[O])=[C];353.2461:[C]1=[C]C2=[C]C([C][C]C2([C])C3([C])[C][C][C]4[C]([C])[C]([C][C]C4([C])[C]13)[O])=[C][C]=O;370.2734:[C]=[C]C1=C2[C]C([C])([C])C([C]=C2[C][C]C1([C])[C]([C])[C][C][C]C([C])([C])[C]([C])[O])=O;388.2825:[C]1=[C]C2=C3[C][C]([C])C([C]=C3[C][C]C2([C])C4([C])[C][C][C]5C([C])([C])[C][C][C]C5([C])[C]14)=O;389.2882:[C]1=[C]C2=C3[C][C]([C])C([C]=C3[C][C]C2([C])C4([C])[C][C][C]5C([C])([C])[C][C][C]C5([C])[C]14)=O;406.2944:[C]1=[C]C2=C3[C][C]([C])C([C]=C3[C][C]C2([C])C4([C])[C][C][C]5C([C])([C])[C]([C][C]C5([C])[C]14)[O])=O;407.2991:[C]1=[C]C2=C3[C][C]([C])C([C]=C3[C][C]C2([C])C4([C])[C][C][C]5C([C])([C])[C]([C][C]C5([C])[C]14)[O])=O;408.3028:[C]1=[C]C2=C3[C][C]([C])C([C]=C3[C][C]C2([C])C4([C])[C][C][C]5C([C])([C])[C]([C][C]C5([C])[C]14)[O])=O 422.318480584 CNP0404269 C29H42O2 91.0546:[C7H7]+;119.087:[C9H11]+;121.1015:[C9H14-H]+;133.1016:[C10H13]+;147.1172:[C11H15]+;157.1003:[C12H13]+;159.1166:[C12H13+H]+H+;169.0996:[C13H14-H]+;170.1069:[C13H14]+;171.1167:[C13H14]+H+;173.1333:[C13H16]+H+;183.1159:[C14H16-H]+;184.1217:[C14H16]+;185.1316:[C14H16]+H+;199.1471:[C15H18]+H+;227.143:[C16H19O]+;229.1571:[C16H21O]+;270.1859:[C19H24O+H]+H+;283.2059:[C20H26O]+H+;335.236:[C24H32O-H]+;336.2409:[C24H32O]+;352.2642:[C25H36O]+;353.2461:[C24H31O2+H]+H+;370.2734:[C25H36O2+H]+H+;388.2825:[C28H37O-H]+;389.2882:[C28H37O]+;406.2944:[C28H39O2-H]+;407.2991:[C28H39O2]+;408.3028:[C28H39O2]+H+ UHFFFAOYSA YBMMGZNGDURMBM 938.8147693805475 91.0546_83.6;119.087_165.1;121.1015_91.7;133.1016_154.9;147.1172_157.0;157.1003_167.2;159.1166_118.2;169.0996_81.6;170.1069_122.3;171.1167_159.0;173.1333_116.2;183.1159_224.3;184.1217_173.3;185.1316_185.5;199.1471_189.6;227.143_136.6;229.1571_97.9;270.1859_142.7;283.2059_101.9;335.236_672.8;336.2409_83.6;352.2642_265.0;353.2461_110.1;370.2734_999.0;388.2825_530.1;389.2882_106.0;406.2944_570.9;407.2991_171.3;408.3028_87.7 29 41 843 843_CNP0404269 0.9571314037220215 0.7958221653213318 InChI=1S/C24H42N2O4/c1-22(2)17-20(25-18-5-12-29-13-6-18)24(9-8-23(3,28)16-19(22)24)7-4-21(27)26-10-14-30-15-11-26/h18-20,25,28H,4-17H2,1-3H3 710.0;1144.0;305.0;1268.0;808.0;708.0;448.0;348.0;348.0;348.0;1592.0;1392.0;1492.0;1392.0;1492.0;1361.0;1361.0;1392.0;1101.0;765.0;405.0;305.0 2 100.0758:[C]1[C][C]([C][C]O1)[N];143.0858:[C][C]C(N1[C][C]O[C][C]1)=O;157.1003:[C]([C]C(N1[C][C]O[C][C]1)=O)[C];169.0996:[C]([C]C(N1[C][C]O[C][C]1)=O)[C][C];170.1069:[C]([C]C(N1[C][C]O[C][C]1)=O)[C][C];183.1159:[C]([C]C(N1[C][C]O[C][C]1)=O)[C][C][C];184.1217:[C]([C]C(N1[C][C]O[C][C]1)=O)[C][C][C];209.1311:[C]([C]C([N][C][C])=O)[C]1[C][C]C([C])([C][C]1)[O];210.1397:[C]([C]C([N][C][C])=O)[C]1[C][C]C([C])([C][C]1)[O];227.143:[C]([C]C(N1[C][C]O[C][C]1)=O)[C][C][C][C]([C])[O];283.2059:[C]([C]C(N1[C][C]O[C][C]1)=O)C2([C][C]C([C])([C][C]2)[O])[C][N];317.2268:[C]([C][C]=O)C12[C][C][C]([C])[C][C]2C([C])([C])[C][C]1[N][C]3[C][C]O[C][C]3;335.236:[C]([C][C]=O)C12[C][C]C([C])([C][C]2C([C])([C])[C][C]1[N][C]3[C][C]O[C][C]3)[O];336.2409:[C]([C][C]=O)C12[C][C]C([C])([C][C]2C([C])([C])[C][C]1[N][C]3[C][C]O[C][C]3)[O];352.2642:[C]([C]C([N])=O)C12[C][C]C([C])([C][C]2C([C])([C])[C][C]1[N][C]3[C][C]O[C][C]3)[O];353.2461:[C]([C]C(N1[C][C]O[C][C]1)=O)C2([C][C][C]([C][C]2)[O])[C][N][C]3[C][C]O[C][C]3;371.2762:[C]([C]C(N1[C][C]O[C][C]1)=O)C23[C][C][C]([C])[C][C]3C([C])([C])[C][C]2[N][C]([C])[C][C];388.2825:[C]([C]C(N1[C][C]O[C][C]1)=O)C23[C][C][C]([C])[C][C]3[C]([C])[C][C]2[N][C]4[C][C]O[C][C]4;389.2882:[C]([C]C(N1[C][C]O[C][C]1)=O)C23[C][C][C]([C])[C][C]3[C]([C])[C][C]2[N][C]4[C][C]O[C][C]4;406.2944:[C]([C]C(N1[C][C]O[C][C]1)=O)C23[C][C]C([C])([C][C]3[C]([C])[C][C]2[N][C]4[C][C]O[C][C]4)[O];407.2991:[C]([C]C(N1[C][C]O[C][C]1)=O)C23[C][C]C([C])([C][C]3[C]([C])[C][C]2[N][C]4[C][C]O[C][C]4)[O];408.3028:[C]([C]C(N1[C][C]O[C][C]1)=O)C23[C][C]C([C])([C][C]3[C]([C])[C][C]2[N][C]4[C][C]O[C][C]4)[O] 422.314457824 CNP0168254 C24H42N2O4 100.0758:[C5H10NO]+;143.0858:[C7H12NO2]+H+;157.1003:[C8H12NO2+2H]+H+;169.0996:[C9H14NO2]+H+;170.1069:[C9H14NO2+H]+H+;183.1159:[C10H16NO2]+H+;184.1217:[C10H16NO2+H]+H+;209.1311:[C12H19NO2]+;210.1397:[C12H19NO2]+H+;227.143:[C12H20NO3]+H+;283.2059:[C15H25N2O3+H]+H+;317.2268:[C20H32NO2-H]+;335.236:[C20H34NO3-H]+;336.2409:[C20H34NO3]+;352.2642:[C20H34N2O3+H]+H+;353.2461:[C19H31N2O4+H]+H+;371.2762:[C23H37N2O2-2H]+;388.2825:[C23H37N2O3-H]+;389.2882:[C23H37N2O3]+;406.2944:[C23H39N2O4-H]+;407.2991:[C23H39N2O4]+;408.3028:[C23H39N2O4]+H+ UHFFFAOYSA ZSFZSZSHXYQECV 915.029501979545 100.0758_265.0;143.0858_85.6;157.1003_167.2;169.0996_81.6;170.1069_122.3;183.1159_224.3;184.1217_173.3;209.1311_265.0;210.1397_120.3;227.143_136.6;283.2059_101.9;317.2268_152.9;335.236_672.8;336.2409_83.6;352.2642_265.0;353.2461_110.1;371.2762_326.2;388.2825_530.1;389.2882_106.0;406.2944_570.9;407.2991_171.3;408.3028_87.7 22 41 843 843_CNP0168254 0.9288217152851737 0.7420541078103516 InChI=1S/C29H42O2/c1-20(2)13-15-24(16-14-21(3)4)27(23(7)8)29(9,18-17-22(5)6)28(31)25-11-10-12-26(30)19-25/h10-12,14,17,19,24,27,30H,1,7,13,15-16,18H2,2-6,8-9H3 908.0;348.0;1160.0;808.0;708.0;448.0;348.0;348.0;1672.0;1772.0;1572.0;1772.0;1772.0;708.0;708.0 2 193.1218:[C]([C]=C([C])[C])[C]([C])C(c([c])[c][c][O])=O;227.143:[c]([c])c([c])C(C([C])([C][C]=C([C])[C])[C]C(=[C])[C])=O;229.1571:[c]([c])c([c])C(C([C])([C][C]=C([C])[C])[C]C(=[C])[C])=O;270.1859:[C]([C]=C([C])[C])[C][C](C(=[C])[C])C([C])([C][C]=C([C])[C])C([c])=O;283.2059:[C]([C]=C([C])[C])[C][C](C(=[C])[C])C([C])([C][C]=C([C])[C])C([c][c])=O;335.236:[c]1[c][c][c][c]c1C(C([C])([C][C]=C([C])[C])[C](C(=[C])[C])[C][C][C]=C([C])[C])=O;336.2409:[c]1[c][c][c][c]c1C(C([C])([C][C]=C([C])[C])[C](C(=[C])[C])[C][C][C]=C([C])[C])=O;352.2642:[c]1[c][c][c][c]c1C(C([C])([C][C]=C([C])[C])[C](C(=[C])[C])[C]([C])[C][C]=C([C])[C])=O;353.2461:[c]1[c][c]c([c]c1C(C([C])([C][C]=C([C])[C])[C](C(=[C])[C])[C][C][C]=C([C])[C])=O)[O];370.2734:[c]1[c][c]c([c]c1C(C([C])([C][C]=C([C])[C])[C][C]([C][C][C][C])[C][C]=C([C])[C])=O)[O];388.2825:[c]1[c][c][c][c]c1C(C([C])([C][C]=C([C])[C])[C](C(=[C])[C])[C]([C][C][C]=[C])[C][C]=C([C])[C])=O;389.2882:[c]1[c][c][c][c]c1C(C([C])([C][C]=C([C])[C])[C](C(=[C])[C])[C]([C][C][C]=[C])[C][C]=C([C])[C])=O;406.2944:[c]1[c][c]c([c]c1C(C([C])([C][C]=C([C])[C])[C](C(=[C])[C])[C]([C][C][C]=[C])[C][C]=C([C])[C])=O)[O];407.2991:[c]1[c][c]c([c]c1C(C([C])([C][C]=C([C])[C])[C](C(=[C])[C])[C]([C][C][C]=[C])[C][C]=C([C])[C])=O)[O];408.3028:[c]1[c][c]c([c]c1C(C([C])([C][C]=C([C])[C])[C](C(=[C])[C])[C]([C][C][C]=[C])[C][C]=C([C])[C])=O)[O] 422.318480584 CNP0180799 C29H42O2 193.1218:[C12H15O2+H]+H+;227.143:[C16H21O-2H]+;229.1571:[C16H21O]+;270.1859:[C19H28O-2H]+;283.2059:[C20H29O-2H]+;335.236:[C24H31O]+;336.2409:[C24H31O]+H+;352.2642:[C25H33O+2H]+H+;353.2461:[C24H33O2]+;370.2734:[C25H35O2+2H]+H+;388.2825:[C28H37O-H]+;389.2882:[C28H37O]+;406.2944:[C28H39O2-H]+;407.2991:[C28H39O2]+;408.3028:[C28H39O2]+H+ UHFFFAOYSA MTCPKFHUPWTJSP 853.2074504828839 193.1218_108.1;227.143_136.6;229.1571_97.9;270.1859_142.7;283.2059_101.9;335.236_672.8;336.2409_83.6;352.2642_265.0;353.2461_110.1;370.2734_999.0;388.2825_530.1;389.2882_106.0;406.2944_570.9;407.2991_171.3;408.3028_87.7 15 41 843 843_CNP0180799 0.8605408957515321 0.7315935141682094 InChI=1S/C24H42N2O4/c1-17-21-15-13-19(25-17)9-5-3-8-12-24(28)30-22-16-14-20(26-18(22)2)10-6-4-7-11-23(27)29-21/h17-22,25-26H,3-16H2,1-2H3 708.0;1156.0;796.0;796.0;1549.0;696.0;696.0;796.0;1549.0;696.0;696.0;796.0;796.0;1144.0;796.0;720.0;820.0;808.0;1256.0;1156.0;708.0;696.0;1549.0;1268.0;448.0;348.0;348.0 2 87.0447:[C]([C])[C]C(=O)[O];100.0758:[C]1[C][C][N][C][C]1[O];143.0858:[C]1[C][C][N][C]([C])[C]1O[C]=O;157.1003:[C]1[C][C]([C])[N][C]([C])[C]1O[C]=O;159.1166:[C]([C])[C]C(=O)O[C]([C])[C]([C])[N];169.0996:[C]([C])[C]1[C][C][C]([C]([C])[N]1)O[C]=O;170.1069:[C]([C])[C]1[C][C][C]([C]([C])[N]1)O[C]=O;171.1167:[C]([C])[C]1[C][C][C]([C]([C])[N]1)O[C]=O;173.1333:[C]([C])[C]C(=O)O[C]([C][C])[C]([C])[N];183.1159:[C]([C])[C]1[C][C][C]([C]([C])[N]1)OC([C])=O;184.1217:[C]([C])[C]1[C][C][C]([C]([C])[N]1)OC([C])=O;185.1316:[C]([C])[C]1[C][C][C]([C]([C])[N]1)OC([C])=O;199.1471:[C]([C])[C]1[C][C][C]([C]([C])[N]1)OC([C][C])=O;209.1311:[C]([C])[C][C]1[C][C][C]([C][N]1)OC([C][C][C])=O;210.1397:[C]([C])[C]C(=O)O[C]1[C][C][C]([C][C])[N][C]1[C];227.143:[C]([C][C][C]C(=O)[O])[C][C]1[C][C][C]([C]([C])[N]1)[O];229.1571:[C]([C][C][C]C(=O)[O])[C][C]1[C][C][C]([C]([C])[N]1)[O];283.2059:[C]([C][C][C][C]=O)[C][C]1[C][C][C]([C]([C])[N]1)OC([C][C][C])=O;335.236:[C]([C][C][C]C(=O)O[C]1[C][C][C]([C][C])[N][C]1)[C][C]2[C][C][C]([C]([C])[N]2)[O];336.2409:[C]([C][C][C]C(=O)O[C]1[C][C][C]([C][C])[N][C]1)[C][C]2[C][C][C]([C]([C])[N]2)[O];352.2642:[C]([C][C][C]C(=O)O[C]1[C][C][C]([C][C])[N][C]1[C])[C][C]2[C][C][C]([C]([C])[N]2)[O];353.2461:[C]([C][C][C]C(=O)O[C]1[C][C][C][N][C]1[C])[C][C]2[C][C][C]([C]([C])[N]2)O[C]=O;370.2734:[C]([C][C][C]C(=O)O[C]([C][C])[C]([C])[N])[C][C]1[C][C][C]([C]([C])[N]1)OC([C][C])=O;389.2882:[C]([C][C][C]C(=O)O[C]1[C][C][C]([C][C][C][C][C][C]=O)[N][C]1[C])[C][C]2[C][C][C][C][N]2;406.2944:[C]1[C][C][C]C(=O)O[C]2[C][C][C]([C][C][C][C][C]C(=O)O[C]3[C][C][C]([C]1)[N][C]3)[N][C]2[C];407.2991:[C]1[C][C][C]C(=O)O[C]2[C][C][C]([C][C][C][C][C]C(=O)O[C]3[C][C][C]([C]1)[N][C]3)[N][C]2[C];408.3028:[C]1[C][C][C]C(=O)O[C]2[C][C][C]([C][C][C][C][C]C(=O)O[C]3[C][C][C]([C]1)[N][C]3)[N][C]2[C] 422.314457824 CNP0219883 C24H42N2O4 87.0447:[C4H6O2]+H+;100.0758:[C5H8NO+H]+H+;143.0858:[C7H11NO2+H]+H+;157.1003:[C8H13NO2+H]+H+;159.1166:[C8H14NO2+2H]+H+;169.0996:[C9H15NO2]+;170.1069:[C9H15NO2]+H+;171.1167:[C9H15NO2+H]+H+;173.1333:[C9H16NO2+2H]+H+;183.1159:[C10H17NO2]+;184.1217:[C10H17NO2]+H+;185.1316:[C10H17NO2+H]+H+;199.1471:[C11H19NO2+H]+H+;209.1311:[C12H20NO2-H]+;210.1397:[C12H21NO2-H]+;227.143:[C12H21NO3]+;229.1571:[C12H21NO3+H]+H+;283.2059:[C16H27NO3+H]+H+;335.236:[C19H33N2O3-2H]+;336.2409:[C19H33N2O3-H]+;352.2642:[C20H36N2O3]+;353.2461:[C19H32N2O4]+H+;370.2734:[C20H35N2O4+2H]+H+;389.2882:[C23H39N2O3-2H]+;406.2944:[C23H39N2O4-H]+;407.2991:[C23H39N2O4]+;408.3028:[C23H39N2O4]+H+ UHFFFAOYSA XOGWGGHUKKQJPR 841.1799496065859 87.0447_91.7;100.0758_265.0;143.0858_85.6;157.1003_167.2;159.1166_118.2;169.0996_81.6;170.1069_122.3;171.1167_159.0;173.1333_116.2;183.1159_224.3;184.1217_173.3;185.1316_185.5;199.1471_189.6;209.1311_265.0;210.1397_120.3;227.143_136.6;229.1571_97.9;283.2059_101.9;335.236_672.8;336.2409_83.6;352.2642_265.0;353.2461_110.1;370.2734_999.0;389.2882_106.0;406.2944_570.9;407.2991_171.3;408.3028_87.7 27 41 843 843_CNP0219883 0.8876906397252329 0.6498356908015723 InChI=1S/C29H42O2/c1-26(2,3)20-14-18(15-21(24(20)30)27(4,5)6)13-19-16-22(28(7,8)9)25(31)23(17-19)29(10,11)12/h13-17,30H,1-12H3 1291.0;896.0;1784.0;1408.0;808.0;1308.0;708.0;448.0;1920.0;348.0;2384.0;348.0;1784.0;2284.0;2184.0;1784.0;908.0;1072.0;1256.0;1408.0;796.0;1408.0;1244.0;1144.0 2 91.0546:c([c])([c])C([C])([C])[C];119.087:C(=[C])([C])[C]=[C]C([C])([C])[C];121.1015:C(=[C])([C])[C]=[C]C([C])([C])[C];133.1016:c([C]=[C])([c])[c][c]C([C])([C])[C];143.0858:[c]([C]=C([C])[C]=[C]C([C])([C])[C])[c];147.1172:[c]([c]C([C])([C])[C])[c]C([C])([C])[C];157.1003:c([C]=C([C])[C]=[C]C([C])([C])[C])([c])[c];159.1166:c([C]=C([C])[C]=[C]C([C])([C])[C])([c])[c];173.1333:c([c])([c]c([c])C([C])([C])[C])C([C])([C])[C];185.1316:[c]1[c]c([c]c([c]1)C([C])([C])[C])C([C])([C])[C];199.1471:c1([C])[c]c([c]c([c]1)C([C])([C])[C])C([C])([C])[C];210.1397:c1([C]=[C])[c]c([c]c([c]1)C([C])([C])[C])C([C])([C])[C];227.143:c1([C]=[C][C])[c]c(c(c([c]1)C([C])([C])[C])[O])[C]([C])[C];229.1571:c1([C]=[C])[c]c(c(c([c]1)C([C])([C])[C])[O])C([C])([C])[C];270.1859:c1([C]=C([C])[C]=[C]C([C])([C])[C])[c][c]c(c([c]1)C([C])([C])[C])[O];335.236:c1([C]=C([C]=[C]C([C])([C])[C])[C]=[C]C([C])([C])[C])[c][c]c(c([c]1)C([C])([C])[C])[O];336.2409:c1([C]=C([C]=[C]C([C])([C])[C])[C]=[C]C([C])([C])[C])[c][c]c(c([c]1)C([C])([C])[C])[O];352.2642:c1([C]=C2[C]=C([C]C(=[C]2)C([C])([C])[C])C([C])([C])[C])[c][c]c(c([c]1)C([C])([C])[C])[O];353.2461:c1([C]=C2[C]=C(C(C(=[C]2)C([C])([C])[C])=O)C([C])([C])[C])[c]c(c([c][c]1)[O])[C]([C])[C];388.2825:c1([C]=C2[C]=C(C(C(=[C]2)C([C])([C])[C])=O)C([C])([C])[C])[c]c([c]c([c]1)C([C])([C])[C])[C]([C])[C];389.2882:c1([C]=C2[C]=C(C(C(=[C]2)C([C])([C])[C])=O)C([C])([C])[C])[c]c([c]c([c]1)C([C])([C])[C])[C]([C])[C];406.2944:c1([C]=C2[C]=C(C(C(=[C]2)C([C])([C])[C])=O)C([C])([C])[C])[c]c(c(c([c]1)C([C])([C])[C])[O])[C]([C])[C];407.2991:c1([C]=C2[C]=C(C(C(=[C]2)C([C])([C])[C])=O)C([C])([C])[C])[c]c(c(c([c]1)C([C])([C])[C])[O])[C]([C])[C];408.3028:c1([C]=C2[C]=C(C(C(=[C]2)C([C])([C])[C])=O)C([C])([C])[C])[c]c(c(c([c]1)C([C])([C])[C])[O])[C]([C])[C] 422.318480584 CNP0360829 C29H42O2 91.0546:[C7H9-2H]+;119.087:[C9H12-H]+;121.1015:[C9H12]+H+;133.1016:[C10H12]+H+;143.0858:[C11H13-2H]+;147.1172:[C11H17-2H]+;157.1003:[C12H14-H]+;159.1166:[C12H14]+H+;173.1333:[C13H19-2H]+;185.1316:[C14H19-2H]+;199.1471:[C15H20-H]+;210.1397:[C16H20-2H]+;227.143:[C16H20O-H]+;229.1571:[C16H22O-H]+;270.1859:[C19H24O+H]+H+;335.236:[C24H33O-2H]+;336.2409:[C24H33O-H]+;352.2642:[C25H33O+2H]+H+;353.2461:[C24H30O2+2H]+H+;388.2825:[C28H37O-H]+;389.2882:[C28H37O]+;406.2944:[C28H39O2-H]+;407.2991:[C28H39O2]+;408.3028:[C28H39O2]+H+ UHFFFAOYSA HRLDHROCDBYHAU 747.1755053248676 91.0546_83.6;119.087_165.1;121.1015_91.7;133.1016_154.9;143.0858_85.6;147.1172_157.0;157.1003_167.2;159.1166_118.2;173.1333_116.2;185.1316_185.5;199.1471_189.6;210.1397_120.3;227.143_136.6;229.1571_97.9;270.1859_142.7;335.236_672.8;336.2409_83.6;352.2642_265.0;353.2461_110.1;388.2825_530.1;389.2882_106.0;406.2944_570.9;407.2991_171.3;408.3028_87.7 24 41 843 843_CNP0360829 0.8094810974719027 0.6318058810504497 InChI=1S/C29H42O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-22-17-27(31)26-16-21(30)12-14-29(26,6)25(22)13-15-28(23,24)5/h8-9,16-20,23-25H,7,10-15H2,1-6H3 1044.0;896.0;1392.0;1539.0;1291.0;1244.0;448.0;1244.0;348.0;348.0;1044.0;1244.0;1244.0;1044.0;1044.0;1044.0;1044.0;1244.0;1144.0 2 91.0546:[C]1[C][C][C]=[C][C]1[C];121.1015:[C](=[C][C]([C])[C])[C][C]([C])[C];133.1016:[C]=[C][C]([C])[C]1[C][C][C][C]1[C];147.1172:[C]1[C][C]C2([C])[C][C][C]C(=[C])[C]12;173.1333:[C]1[C][C]([C][C])C2([C])[C][C][C]C(=[C])[C]12;199.1471:[C]=[C][C]([C])[C]1[C][C][C]2C(=[C])[C][C][C]C12[C];227.143:[C]1[C][C]C2([C])[C][C][C]3C(=[C]C(C(=[C])[C]3[C])=O)[C]12;229.1571:[C]=[C][C]([C])[C]1[C][C][C]2C(=[C][C]=O)[C][C][C]C12[C];270.1859:[C]1[C][C]([C][C])C2([C])[C][C][C]3C(=[C]C(C(=[C])C3([C])[C])=O)[C]12;283.2059:[C]1[C][C]([C][C])C2([C])[C][C][C]3C(=[C]C(C(=[C])C3([C])[C][C])=O)[C]12;335.236:[C](=[C][C]([C])[C]1[C][C][C]2C3=[C]C(C(=[C])[C]([C])[C]3[C][C]C12[C])=O)[C][C]([C])[C];336.2409:[C](=[C][C]([C])[C]1[C][C][C]2C3=[C]C(C(=[C])[C]([C])[C]3[C][C]C12[C])=O)[C][C]([C])[C];352.2642:[C](=[C][C]([C])[C]1[C][C][C]2C3=[C]C(C(=[C])[C]([C])[C]3[C][C]C12[C])=O)[C]([C])[C]([C])[C];353.2461:[C](=[C][C]([C])[C]1[C][C][C]2C3=[C]C(C4=[C]C([C][C]C4([C])[C]3[C][C]C12[C])=O)=O)[C];370.2734:[C]([C])[C]([C]=[C][C]([C])[C]([C])[C]([C])[C][C][C]C1([C])[C][C]C([C]=C1[C]=O)=O)[C]([C])[C];389.2882:[C](=[C][C]([C])[C]1[C][C][C]2C3=[C]C(C4=[C][C][C][C]C4([C])[C]3[C][C]C12[C])=O)[C]([C])[C]([C])[C];406.2944:[C](=[C][C]([C])[C]1[C][C][C]2C3=[C]C(C4=[C]C([C][C]C4([C])[C]3[C][C]C12[C])=O)=O)[C]([C])[C]([C])[C];407.2991:[C](=[C][C]([C])[C]1[C][C][C]2C3=[C]C(C4=[C]C([C][C]C4([C])[C]3[C][C]C12[C])=O)=O)[C]([C])[C]([C])[C];408.3028:[C](=[C][C]([C])[C]1[C][C][C]2C3=[C]C(C4=[C]C([C][C]C4([C])[C]3[C][C]C12[C])=O)=O)[C]([C])[C]([C])[C] 422.318480584 CNP0209817 C29H42O2 91.0546:[C7H8-H]+;121.1015:[C9H15-2H]+;133.1016:[C10H15-2H]+;147.1172:[C11H15]+;173.1333:[C13H19-2H]+;199.1471:[C15H21-2H]+;227.143:[C16H19O]+;229.1571:[C16H21O]+;270.1859:[C19H25O]+H+;283.2059:[C20H27O]+;335.236:[C24H33O-2H]+;336.2409:[C24H33O-H]+;352.2642:[C25H35O]+H+;353.2461:[C24H30O2+2H]+H+;370.2734:[C25H38O2]+;389.2882:[C28H39O-2H]+;406.2944:[C28H39O2-H]+;407.2991:[C28H39O2]+;408.3028:[C28H39O2]+H+ UHFFFAOYSA KPQRMNLCIZLEFE 726.4449846680392 91.0546_83.6;121.1015_91.7;133.1016_154.9;147.1172_157.0;173.1333_116.2;199.1471_189.6;227.143_136.6;229.1571_97.9;270.1859_142.7;283.2059_101.9;335.236_672.8;336.2409_83.6;352.2642_265.0;353.2461_110.1;370.2734_999.0;389.2882_106.0;406.2944_570.9;407.2991_171.3;408.3028_87.7 19 41 843 843_CNP0209817 0.8355707303256935 0.6284529223973623 InChI=1S/C29H42O2/c1-17(2)18-8-9-19-21-16-29(24(30)31-21)20(23(18)19)10-11-22-26(5)13-12-25(3,4)28(26,7)15-14-27(22,29)6/h18,20-22H,1,8-16H2,2-7H3 1156.0;696.0;796.0;1044.0;1392.0;1268.0;1244.0;448.0;1392.0;348.0;348.0;1392.0;1492.0;1504.0;1392.0;1404.0;1416.0;1516.0;1416.0 2 91.0546:[C]1[C][C]([C]=[C])[C]=[C]1;119.087:C(=[C])([C])[C]([C])C(=[C][C])[C];121.1015:[C]1[C][C]([C])C([C])([C])[C]1[C];133.1016:C(=[C])([C])[C]([C])C(=[C][C])[C][C];147.1172:[C][C][C]C([C]([C])C(=[C])[C])=[C][C];159.1166:[C]1[C][C](C(=[C])[C])C(=[C]1)[C][C][C][C];173.1333:[C]1[C][C](C(=[C])[C])C(=C1[C][C])[C][C][C];193.1218:[C]1[C][C]C2([C][C]OC2=O)C([C])([C][C])[C]1;270.1859:[C]1[C][C](C(=[C])[C])C2=C1[C]([C][C]3[C]2[C][C][C]C3([C])[C][C])[O];283.2059:[C]1[C][C](C(=[C])[C])C2=C1[C][C]C3([C]2[C][C][C]C3([C])[C][C])[C]=O;335.236:[C]1[C][C](C(=[C])[C])C2=C1[C][C]C3([C]2[C][C][C]4[C]([C])[C]([C])[C][C]C43[C])[C]=O;336.2409:[C]1[C][C](C(=[C])[C])C2=C1[C][C]C3([C]2[C][C][C]4[C]([C])[C]([C])[C][C]C43[C])[C]=O;352.2642:[C]1[C][C]C2=C1[C]([C][C]3[C]2[C][C][C]4C5([C])[C][C]C([C])([C])C5([C])[C][C]C43[C])[O];353.2461:[C]1[C][C](C(=[C])[C])C2=C1[C]3[C]C4([C]2[C][C][C]5[C]([C])[C]([C])[C][C]C54[C])C(=O)O3;370.2734:[C]([C])C=1[C]2[C]C3([C]([C][C][C]4C5([C])[C][C]C([C])([C])C5([C])[C][C]C43[C])[C]1)C(=O)O2;389.2882:[C]1[C][C]([C]=[C])C2=C1[C][C]C3([C]2[C][C][C]4C5([C])[C][C]C([C])([C])C5([C])[C][C]C43[C])[C]=O;406.2944:[C]1[C][C]([C]=[C])C2=C1[C]3[C]C4([C]2[C][C][C]5C6([C])[C][C]C([C])([C])C6([C])[C][C]C54[C])C(=O)O3;407.2991:[C]1[C][C]([C]=[C])C2=C1[C]3[C]C4([C]2[C][C][C]5C6([C])[C][C]C([C])([C])C6([C])[C][C]C54[C])C(=O)O3;408.3028:[C]1[C][C]([C]=[C])C2=C1[C]3[C]C4([C]2[C][C][C]5C6([C])[C][C]C([C])([C])C6([C])[C][C]C54[C])C(=O)O3 422.318480584 CNP0255593 C29H42O2 91.0546:[C7H7]+;119.087:[C9H11]+;121.1015:[C9H15-2H]+;133.1016:[C10H13]+;147.1172:[C11H15]+;159.1166:[C12H16-H]+;173.1333:[C13H18-H]+;193.1218:[C12H16O2]+H+;270.1859:[C19H26O]+;283.2059:[C20H26O]+H+;335.236:[C24H32O-H]+;336.2409:[C24H32O]+;352.2642:[C25H37O-H]+;353.2461:[C24H32O2]+H+;370.2734:[C25H36O2+H]+H+;389.2882:[C28H39O-2H]+;406.2944:[C28H39O2-H]+;407.2991:[C28H39O2]+;408.3028:[C28H39O2]+H+ UHFFFAOYSA PUTPRDKAFYOJSP 722.5897815583675 91.0546_83.6;119.087_165.1;121.1015_91.7;133.1016_154.9;147.1172_157.0;159.1166_118.2;173.1333_116.2;193.1218_108.1;270.1859_142.7;283.2059_101.9;335.236_672.8;336.2409_83.6;352.2642_265.0;353.2461_110.1;370.2734_999.0;389.2882_106.0;406.2944_570.9;407.2991_171.3;408.3028_87.7 19 41 843 843_CNP0255593 0.8316540217245997 0.6163155543726143 InChI=1S/C29H42O2/c1-18(2)15-21(30)16-19(3)22-9-11-27(6)25-8-7-23-20(4)24(31)10-12-28(23)17-29(25,28)14-13-26(22,27)5/h10,12,15,19-20,22-23,25H,7-9,11,13-14,16-17H2,1-6H3 1492.0;1392.0;1244.0;1656.0;1392.0;1539.0;1439.0;1639.0;1539.0;1439.0;1639.0;1539.0;1492.0;1492.0;1392.0;696.0;696.0;1508.0;1044.0;696.0;1392.0;1291.0;448.0;348.0;348.0 2 91.0546:[C](=[C])[C]1[C][C]1[C][C];119.087:[C]1[C][C]C2([C]=[C])[C][C]2[C]1;121.1015:[C]1[C][C]([C][C])[C]([C])[C]1[C];133.1016:[C]1[C][C]C2([C])[C]C2([C][C])[C]1;147.1172:[C]1[C][C]C2([C]=[C])[C]C2([C][C])[C]1;157.1003:[C]1[C][C]2[C]([C])[C][C]=[C]C32[C][C]3[C]1;159.1166:[C]1[C][C]2[C]([C])[C][C]=[C]C32[C][C]3[C]1;170.1069:[C]1[C][C]2[C]([C])[C][C]=[C]C32[C]C3([C])[C]1;171.1167:[C]1[C][C]2[C]([C])[C][C]=[C]C32[C]C3([C])[C]1;173.1333:[C]1[C][C]2[C]([C])[C][C]=[C]C32[C]C3([C])[C]1;184.1217:[C]1[C][C]2[C]([C])[C][C]=[C]C32[C]C3([C][C])[C]1;185.1316:[C]1[C][C]2[C]([C])[C][C]=[C]C32[C]C3([C][C])[C]1;199.1471:[C]1[C][C]C2([C]=[C])[C]C32[C][C][C]([C])[C]([C])[C]13;227.143:[C]1=[C]C([C]([C])[C]C12[C]C32[C][C][C]([C])[C]([C])[C]3)=O;229.1571:[C]1=[C]C([C]([C])[C]([C])C12[C]C2([C])[C]([C])[C]([C])[C])=O;270.1859:[C]1[C][C]2[C]([C])C([C]=[C]C32[C]C43[C][C][C]([C])C([C])([C])[C]14)=O;283.2059:[C]1[C][C]2[C]C([C]=[C]C32[C]C43[C][C]C5([C])[C][C][C]C5([C])[C]14)=O;336.2409:[C]1[C][C]C2([C])[C]C32[C][C]C4([C])[C]([C][C]C4([C])[C]13)[C]([C])[C]C([C]=[C][C])=O;352.2642:[C]1[C][C]C2([C]=[C])[C]C32[C][C]C4([C])[C]([C][C]C4([C])[C]13)[C]([C])[C]C([C]=[C][C])=O;353.2461:[C]1[C][C]2[C]([C])C([C]=[C]C32[C]C43[C][C]C5([C])[C]([C][C]C5([C])[C]14)[C][C][C]=O)=O;370.2734:[C]([C][C][C]([C])C([C]=[C])=O)[C]C1([C])[C][C][C]([C]([C])[C]C([C]=C([C])[C])=O)C1([C])[C];389.2882:[C]1[C][C]2[C]([C])C([C]=[C]C32[C]C43[C][C]C5([C])[C]([C][C]C5([C])[C]14)[C]([C])[C][C][C]=[C][C])=O;406.2944:[C]1[C][C]2[C]([C])C([C]=[C]C32[C]C43[C][C]C5([C])[C]([C][C]C5([C])[C]14)[C]([C])[C]C([C]=[C][C])=O)=O;407.2991:[C]1[C][C]2[C]([C])C([C]=[C]C32[C]C43[C][C]C5([C])[C]([C][C]C5([C])[C]14)[C]([C])[C]C([C]=[C][C])=O)=O;408.3028:[C]1[C][C]2[C]([C])C([C]=[C]C32[C]C43[C][C]C5([C])[C]([C][C]C5([C])[C]14)[C]([C])[C]C([C]=[C][C])=O)=O 422.318480584 CNP0427188 C29H42O2 91.0546:[C7H8-H]+;119.087:[C9H10]+H+;121.1015:[C9H15-2H]+;133.1016:[C10H13]+;147.1172:[C11H14]+H+;157.1003:[C12H14-H]+;159.1166:[C12H14]+H+;170.1069:[C13H16-2H]+;171.1167:[C13H16-H]+;173.1333:[C13H16]+H+;184.1217:[C14H18-2H]+;185.1316:[C14H18-H]+;199.1471:[C15H20-H]+;227.143:[C16H20O-H]+;229.1571:[C16H21O]+;270.1859:[C19H26O]+;283.2059:[C20H26O]+H+;336.2409:[C24H34O-2H]+;352.2642:[C25H35O]+H+;353.2461:[C24H32O2]+H+;370.2734:[C25H38O2]+;389.2882:[C28H39O-2H]+;406.2944:[C28H39O2-H]+;407.2991:[C28H39O2]+;408.3028:[C28H39O2]+H+ UHFFFAOYSA ARJDLUBVKZUQAV 708.6343398743031 91.0546_83.6;119.087_165.1;121.1015_91.7;133.1016_154.9;147.1172_157.0;157.1003_167.2;159.1166_118.2;170.1069_122.3;171.1167_159.0;173.1333_116.2;184.1217_173.3;185.1316_185.5;199.1471_189.6;227.143_136.6;229.1571_97.9;270.1859_142.7;283.2059_101.9;336.2409_83.6;352.2642_265.0;353.2461_110.1;370.2734_999.0;389.2882_106.0;406.2944_570.9;407.2991_171.3;408.3028_87.7 25 41 843 843_CNP0427188 0.8671764655010905 1.0 InChI=1S/C19H33N3O3/c23-18(24)13-16-6-10-22(19(25)15-3-1-2-4-15)14-17(16)5-9-21-11-7-20-8-12-21/h15-17,20H,1-14H2,(H,23,24) 1048.0;1001.0;1001.0;1201.0;653.0;753.0;653.0;753.0;1244.0;610.0;610.0;710.0;1506.0;1115.0;915.0;915.0;796.0;1015.0;1113.0;1013.0;1013.0;1113.0;796.0;696.0;696.0;1156.0;1056.0;1115.0;1015.0;753.0;653.0;708.0;708.0;908.0;696.0;753.0;796.0;1201.0;708.0;808.0;908.0;348.0;665.0;348.0;1101.0;1113.0;448.0;1256.0;696.0;970.0;1013.0;360.0;710.0;610.0 2 81.0696:[C]1[C][C][C]([C]1)[C];128.0631:[C]([C][C][C]C(=O)[O])[N][C];129.0699:[C]([C][C][C]C(=O)[O])[N][C];131.0838:[C]([C][C][C]C(=O)[O])[N][C];142.0779:[C]1[C][C]([C]C(=O)[O])[C][C][N]1;143.0851:[C]1[C][C]([C]C(=O)[O])[C][C][N]1;155.0856:[C]1[C][C]([C]C(=O)[O])[C]([C])[C][N]1;157.1013:[C]1[C][C]([C]C(=O)[O])[C]([C])[C][N]1;159.0801:[C]([C][C][C]C(=O)[O])N([C])[C]=O;169.0999:[C][C][C]1[C][N][C][C][C]1[C]C(=O)[O];170.1092:[C][C][C]1[C][N][C][C][C]1[C]C(=O)[O];171.1158:[C][C][C]1[C][N][C][C][C]1[C]C(=O)[O];173.1312:[C]([C][C][C][C]C(=O)[O])[N][C][C][N];181.0989:[C]([C][C]1[C][N][C][C][C]1[C]C(=O)[O])[N];183.1177:[C]([C][C]1[C][N][C][C][C]1[C]C(=O)[O])[N];184.1227:[C]([C][C]1[C][N][C][C][C]1[C]C(=O)[O])[N];185.0934:[C]1[C][C]([C]C(=O)[O])[C]([C])[C]N1[C]=O;185.1326:[C]([C][C]1[C][N][C][C][C]1[C]C(=O)[O])[N];192.0906:[C]1[C][C][C]([C]1)C([N][C][C][C][C][C]=O)=O;193.101:[C]1[C][C][C]([C]1)C([N][C][C][C][C][C]=O)=O;194.1078:[C]1[C][C][C]([C]1)C([N][C][C][C][C][C]=O)=O;195.1185:[C]1[C][C][C]([C]1)C([N][C][C][C][C][C]=O)=O;197.1324:[C]([C][C][C][C]C(=O)[O])N1[C][C][N][C][C]1;198.1391:[C]([C][C][C][C]C(=O)[O])N1[C][C][N][C][C]1;199.1495:[C]([C][C][C][C]C(=O)[O])N1[C][C][N][C][C]1;206.1083:[C]1[C][C][C]([C]1)C(N([C][C][C][C][C]=O)[C])=O;208.125:[C]1[C][C][C]([C]1)C(N([C][C][C][C][C]=O)[C])=O;209.133:[C]([C][C]1[C][N][C][C][C]1[C]C(=O)[O])[N][C][C];210.1402:[C]([C][C]1[C][N][C][C][C]1[C]C(=O)[O])[N][C][C];211.1467:[C]([C][C]([C])[C][C]C(=O)[O])N1[C][C][N][C][C]1;212.1507:[C]([C][C]([C])[C][C]C(=O)[O])N1[C][C][N][C][C]1;220.1255:[C]1[C][C][C]([C]1)C(N2[C][C][C]([C][C]=O)[C][C]2)=O;221.1319:[C]1[C][C][C]([C]1)C(N2[C][C][C]([C][C]=O)[C][C]2)=O;223.1475:[C]1[C][C][C]([C]1)C(N2[C][C][C]([C][C]=O)[C][C]2)=O;225.1264:[C]1[C][C][C]([C]1)C(N([C][C][C][C]C(=O)[O])[C])=O;225.165:[C]([C][C]([C])[C]([C])[C]C(=O)[O])N1[C][C][N][C][C]1;227.1429:[C]1[C][C][C]([C]1)C(N([C][C][C][C]C(=O)[O])[C])=O;228.1483:[C]([C][C]1[C]N([C][C][C]1[C]C(=O)[O])[C]=O)[N][C];235.1478:[C]1[C][C][C]([C]1)C(N2[C][C][C]([C][C]=O)[C]([C])[C]2)=O;236.154:[C]1[C][C][C]([C]1)C(N2[C][C][C]([C][C]=O)[C]([C])[C]2)=O;237.1628:[C]1[C][C][C]([C]1)C(N2[C][C][C]([C][C]=O)[C]([C])[C]2)=O;239.143:[C]1[C][C][C]([C]1)C(N2[C][C][C]([C]C(=O)[O])[C][C]2)=O;249.1657:[C]1[C][C][C]([C]1)C(N2[C][C][C]([C][C]=O)[C]([C][C])[C]2)=O;253.1568:[C]1[C][C][C]([C]1)C(N2[C][C][C]([C]C(=O)[O])[C]([C])[C]2)=O;270.1821:[C]([C][C]([C][N][C]=O)[C]([C])[C]C(=O)[O])N1[C][C][N][C][C]1;275.1818:[C]1[C][C][C]([C]1)C(N2[C][C][C]([C][C]=O)[C]([C][C][N][C])[C]2)=O;284.1994:[C]([C][C]1[C]N([C][C][C]1[C]C(=O)[O])[C]=O)N2[C][C][N][C][C]2;293.2275:[C]1[C][C][C]([C]1)C(N2[C][C][C]([C][C]=O)[C]([C][C]N([C])[C])[C]2)=O;296.2036:[C]([C][C]1[C]N([C][C][C]1[C]C(=O)[O])C([C])=O)N2[C][C][N][C][C]2;317.2276:[C]1[C][C][C]([C]1)C(N2[C][C][C]([C][C]=O)[C]([C][C]N([C][C])[C][C])[C]2)=O;318.2291:[C]1[C][C][C]([C]1)C(N2[C][C][C]([C][C]=O)[C]([C][C]N([C])[C][C][N])[C]2)=O;334.2575:[C]1[C][C][C]([C]1)C(N2[C][C][C]([C][C]=O)[C]([C][C]N3[C][C][N][C][C]3)[C]2)=O;335.2368:[C]1[C][C][C]([C]1)C(N2[C][C][C]([C]C(=O)[O])[C]([C][C]N([C][C])[C][C])[C]2)=O;336.2407:[C]1[C][C][C]([C]1)C(N2[C][C][C]([C]C(=O)[O])[C]([C][C]N([C][C])[C][C])[C]2)=O 351.252191916 CNP0052426 C19H33N3O3 81.0696:[C6H9]+;128.0631:[C6H10NO2]+;129.0699:[C6H10NO2]+H+;131.0838:[C6H10NO2+2H]+H+;142.0779:[C7H11NO2]+H+;143.0851:[C7H11NO2+H]+H+;155.0856:[C8H13NO2]+;157.1013:[C8H13NO2+H]+H+;159.0801:[C7H10NO3+2H]+H+;169.0999:[C9H15NO2]+;170.1092:[C9H15NO2]+H+;171.1158:[C9H15NO2+H]+H+;173.1312:[C8H14N2O2+2H]+H+;181.0989:[C9H15N2O2-2H]+;183.1177:[C9H15N2O2]+;184.1227:[C9H15N2O2]+H+;185.0934:[C9H13NO3+H]+H+;185.1326:[C9H15N2O2+H]+H+;192.0906:[C11H15NO2-H]+;193.101:[C11H15NO2]+;194.1078:[C11H15NO2]+H+;195.1185:[C11H15NO2+H]+H+;197.1324:[C10H18N2O2-H]+;198.1391:[C10H18N2O2]+;199.1495:[C10H18N2O2]+H+;206.1083:[C12H17NO2-H]+;208.125:[C12H17NO2]+H+;209.133:[C11H19N2O2-2H]+;210.1402:[C11H19N2O2-H]+;211.1467:[C11H20N2O2-H]+;212.1507:[C11H20N2O2]+;220.1255:[C13H18NO2]+;221.1319:[C13H18NO2]+H+;223.1475:[C13H18NO2+2H]+H+;225.1264:[C12H19NO3]+;225.165:[C12H22N2O2-H]+;227.1429:[C12H19NO3+H]+H+;228.1483:[C11H17N2O3+2H]+H+;235.1478:[C14H20NO2]+H+;236.154:[C14H20NO2+H]+H+;237.1628:[C14H20NO2+2H]+H+;239.143:[C13H20NO3]+H+;249.1657:[C15H22NO2]+H+;253.1568:[C14H22NO3]+H+;270.1821:[C13H22N3O3+H]+H+;275.1818:[C16H24N2O2-H]+;284.1994:[C14H24N3O3+H]+H+;293.2275:[C17H26N2O2+2H]+H+;296.2036:[C15H25N3O3]+H+;317.2276:[C19H28N2O2]+H+;318.2291:[C18H28N3O2]+;334.2575:[C19H31N3O2]+H+;335.2368:[C19H32N2O3-H]+;336.2407:[C19H32N2O3]+ UHFFFAOYSA DEBMTRRCNAXGIC 1071.0997977497707 81.0696_84.9;128.0631_49.0;129.0699_44.0;131.0838_67.9;142.0779_94.9;143.0851_199.8;155.0856_109.9;157.1013_219.8;159.0801_40.0;169.0999_94.9;170.1092_78.9;171.1158_73.9;173.1312_41.0;181.0989_119.9;183.1177_119.9;184.1227_59.9;185.0934_47.0;185.1326_119.9;192.0906_43.0;193.101_54.9;194.1078_50.9;195.1185_72.9;197.1324_109.9;198.1391_57.9;199.1495_88.9;206.1083_45.0;208.125_43.0;209.133_229.8;210.1402_71.9;211.1467_74.9;212.1507_46.0;220.1255_55.9;221.1319_46.0;223.1475_54.9;225.1264_40.0;225.165_69.9;227.1429_209.8;228.1483_67.9;235.1478_169.8;236.154_57.9;237.1628_50.9;239.143_42.0;249.1657_81.9;253.1568_119.9;270.1821_52.9;275.1818_43.0;284.1994_54.9;293.2275_50.0;296.2036_47.0;317.2276_239.8;318.2291_72.9;334.2575_42.0;335.2368_999.0;336.2407_259.7 54 70 733 733_CNP0052426 0.9422744968275989 0.9464651877794222 InChI=1S/C19H33N3O3/c1-3-18(24)10-5-4-9-17-15-19(25)21-12-8-14-22(16(2)23)13-7-6-11-20-17/h4-5,9-10,17-18,20,24H,3,6-8,11-15H2,1-2H3,(H,21,25) 1201.0;972.0;908.0;708.0;808.0;1013.0;1113.0;1013.0;1113.0;1001.0;1101.0;653.0;653.0;753.0;653.0;796.0;696.0;696.0;1113.0;1101.0;610.0;710.0;696.0;696.0;1158.0;1058.0;753.0;653.0;610.0;653.0;653.0;1158.0;753.0;653.0;653.0;653.0;653.0;1058.0;958.0;610.0;653.0;1001.0;1001.0;710.0;1001.0;1058.0;1013.0;710.0;610.0;970.0;708.0;360.0;710.0;348.0 2 77.0395:[C]([C]=[C][C][C])=[C];81.0696:[C]([C])[C][C]=[C][C];91.0543:[C]([C])[C][C]=[C][C]=[C];93.0701:[C]([C])[C][C]=[C][C]=[C];95.0857:[C]([C])[C][C]=[C][C]=[C];105.0702:[C]([C])[C][C]=[C][C]=[C][C];107.0863:[C]([C])[C][C]=[C][C]=[C][C];119.0854:[C]([C])[C][C]=[C][C]=[C][C][C];121.102:[C]([C])[C][C]=[C][C]=[C][C][C];128.0631:[C]([C][C][N][C]=O)N=[C][O];129.0699:[C]([C][C][N][C]=O)N=[C][O];142.0779:[C]([C][C][N]C([C])=O)N=[C][O];143.0851:[C]([C][C][N]C([C])=O)N=[C][O];155.0856:[C]([C][C][N]C([C])=O)N=C([C])[O];157.1013:[C]([C][C][N]C([C])=O)N=C([C])[O];169.0999:[C]([C][C]N([C][C])C([C])=O)N=[C][O];170.1092:[C]([C][C]N([C][C])C([C])=O)N=[C][O];171.1158:[C]([C][C]N([C][C])C([C])=O)N=[C][O];175.1111:[C]([C])[C][C]=[C][C]=[C][C][C]C(=N[C])[O];179.0849:[C]([C]=[C][C][C]C(=N[C])[O])=[C][C]([C])[O];181.0989:[C]([C])[C]([C]=[C][C]=[C][C][C]C(=[N])[O])[O];183.1177:[C]([C])[C]([C]=[C][C]=[C][C][C]C(=[N])[O])[O];184.1227:[C]([C][C]N([C][C])C([C])=O)N=C([C])[O];185.1326:[C]([C][C]N([C][C])C([C])=O)N=C([C])[O];192.0906:[C]([C]=[C][C][C]C(=N[C][C][C])[O])=[C][C][O];193.101:[C]([C]=[C][C][C]C(=N[C][C][C])[O])=[C][C][O];194.1078:[C]([C])[C]([C]=[C][C]=[C][C][C]C(=N[C])[O])[O];195.1185:[C]([C])[C]([C]=[C][C]=[C][C][C]C(=N[C])[O])[O];197.1324:[C]([C])[C]([C]=[C][C]=[C][C]([C]C(=[N])[O])[N])[O];198.1391:[C]([C][C])[C]N([C][C][C]N=[C][O])C([C])=O;199.1495:[C]([C][C])[C]N([C][C][C]N=[C][O])C([C])=O;206.1083:[C]([C]=[C][C][C]C(=N[C][C][C])[O])=[C][C]([C])[O];208.125:[C]([C])[C]([C]=[C][C]=[C][C][C]C(=N[C][C])[O])[O];209.133:[C]([C])[C]([C]=[C][C]=[C][C][C]C(=N[C][C])[O])[O];210.1402:[C]([C])[C]([C]=[C][C]=[C][C]([C]C(=[N])[O])[N][C])[O];211.1467:[C]([C])[C]([C]=[C][C]=[C][C]([C]C(=[N])[O])[N][C])[O];212.1507:[C]([C][C])[C]N([C][C][C]N=C([C])[O])C([C])=O;220.1255:[C]([C]=[C][C][C]C(=N[C][C][C][N]C([C])=O)[O])=[C];221.1319:[C]([C]=[C][C][C]C(=N[C][C][C][N]C([C])=O)[O])=[C];223.1475:[C]([C])[C]([C]=[C][C]=[C][C][C]C(=N[C][C][C])[O])[O];225.165:[C]([C])[C]([C]=[C][C]=[C][C]([C]C(=[N])[O])[N][C][C])[O];235.1478:[C]([C]=[C][C][C]C(=N[C][C][C]N([C])C([C])=O)[O])=[C];236.154:[C]([C]=[C][C][C]C(=N[C][C][C]N([C])C([C])=O)[O])=[C];237.1628:[C]([C])[C]([C]=[C][C]=[C][C]([C]C(=N[C][C][C])[O])[N])[O];249.1657:[C]([C]=[C][C][C]C(=N[C][C][C]N([C][C])C([C])=O)[O])=[C];253.1568:[C]([C]=[C][C][C]C(=N[C][C][C][N]C([C])=O)[O])=[C][C][O];275.1818:[C]([C])[C][C]=[C][C]=[C][C][C]C(=N[C][C][C]N([C])C([C])=O)[O];293.2275:[C]([C])[C]([C]=[C][C]=[C][C]([C]C(=N[C][C][C])[O])[N][C][C][C][C])[O];296.2036:[C]([C])[C]([C]=[C][C]=[C][C]([C]C(=N[C][C][C][N]C([C])=O)[O])[N])[O];317.2276:[C]([C])[C][C]=[C][C]=[C][C][C]C(=N[C][C][C]N([C][C][C][C])C([C])=O)[O];318.2291:[C]([C]=[C][C]1[C]C(=N[C][C][C]N([C][C][C][C][N]1)C([C])=O)[O])=[C][C][C];334.2575:[C]([C])[C][C]=[C][C]=[C][C]1[C]C(=N[C][C][C]N([C][C][C][C][N]1)C([C])=O)[O];335.2368:[C]([C])[C]([C]=[C][C]=[C][C][C]C(=N[C][C][C]N([C][C][C][C])C([C])=O)[O])[O];336.2407:[C]([C]=[C][C]1[C]C(=N[C][C][C]N([C][C][C][C][N]1)C([C])=O)[O])=[C][C]([C])[O] 351.252191916 CNP0251539 C19H33N3O3 77.0395:[C6H7-2H]+;81.0696:[C6H8]+H+;91.0543:[C7H9-2H]+;93.0701:[C7H9]+;95.0857:[C7H9+H]+H+;105.0702:[C8H9]+;107.0863:[C8H9+H]+H+;119.0854:[C9H11]+;121.102:[C9H11+H]+H+;128.0631:[C5H7N2O2]+H+;129.0699:[C5H7N2O2+H]+H+;142.0779:[C6H10N2O2]+;143.0851:[C6H10N2O2]+H+;155.0856:[C7H12N2O2-H]+;157.1013:[C7H12N2O2]+H+;169.0999:[C8H14N2O2-H]+;170.1092:[C8H14N2O2]+;171.1158:[C8H14N2O2]+H+;175.1111:[C11H14NO-H]+;179.0849:[C10H14NO2-H]+;181.0989:[C10H15NO2]+;183.1177:[C10H15NO2+H]+H+;184.1227:[C9H16N2O2]+;185.1326:[C9H16N2O2]+H+;192.0906:[C11H16NO2-2H]+;193.101:[C11H16NO2-H]+;194.1078:[C11H17NO2-H]+;195.1185:[C11H17NO2]+;197.1324:[C10H16N2O2]+H+;198.1391:[C10H18N2O2]+;199.1495:[C10H18N2O2]+H+;206.1083:[C12H18NO2-2H]+;208.125:[C12H19NO2-H]+;209.133:[C12H19NO2]+;210.1402:[C11H18N2O2]+;211.1467:[C11H18N2O2]+H+;212.1507:[C11H20N2O2]+;220.1255:[C12H17N2O2-H]+;221.1319:[C12H17N2O2]+;223.1475:[C13H21NO2]+;225.165:[C12H20N2O2]+H+;235.1478:[C13H19N2O2]+;236.154:[C13H19N2O2]+H+;237.1628:[C13H22N2O2-H]+;249.1657:[C14H21N2O2]+;253.1568:[C13H19N2O3+H]+H+;275.1818:[C16H23N2O2]+;293.2275:[C17H30N2O2-H]+;296.2036:[C15H25N3O3]+H+;317.2276:[C19H29N2O2]+;318.2291:[C18H28N3O2]+;334.2575:[C19H31N3O2]+H+;335.2368:[C19H32N2O3-H]+;336.2407:[C18H30N3O3]+ UHFFFAOYSA LDTVJKWKPDMJRX 1013.7586712077378 77.0395_44.0;81.0696_84.9;91.0543_57.9;93.0701_97.9;95.0857_109.9;105.0702_129.9;107.0863_76.9;119.0854_149.9;121.102_62.9;128.0631_49.0;129.0699_44.0;142.0779_94.9;143.0851_199.8;155.0856_109.9;157.1013_219.8;169.0999_94.9;170.1092_78.9;171.1158_73.9;175.1111_47.0;179.0849_58.9;181.0989_119.9;183.1177_119.9;184.1227_59.9;185.1326_119.9;192.0906_43.0;193.101_54.9;194.1078_50.9;195.1185_72.9;197.1324_109.9;198.1391_57.9;199.1495_88.9;206.1083_45.0;208.125_43.0;209.133_229.8;210.1402_71.9;211.1467_74.9;212.1507_46.0;220.1255_55.9;221.1319_46.0;223.1475_54.9;225.165_69.9;235.1478_169.8;236.154_57.9;237.1628_50.9;249.1657_81.9;253.1568_119.9;275.1818_43.0;293.2275_50.0;296.2036_47.0;317.2276_239.8;318.2291_72.9;334.2575_42.0;335.2368_999.0;336.2407_259.7 54 70 733 733_CNP0251539 0.887419434182138 0.879734695416251 InChI=1S/C24H33NO/c1-3-4-5-6-7-8-9-10-11-21-14-18-23(19-15-21)25-24(26)22-16-12-20(2)13-17-22/h12-19H,3-11H2,1-2H3,(H,25,26) 448.0;653.0;1324.0;808.0;348.0;708.0;448.0;360.0;448.0;1572.0;348.0;653.0;853.0;653.0;853.0;753.0;653.0;753.0;896.0;1684.0;753.0;696.0;1684.0;1584.0;1224.0;708.0;708.0;808.0;708.0;808.0;908.0;708.0;908.0;348.0;1572.0;1572.0;708.0;808.0;908.0;348.0;796.0;348.0;1572.0;1324.0;908.0 2 77.0395:[c]1[c][c][c][c][c]1;81.0696:[c][c]c([C])[c][c];91.0543:[c]1[c]c([C])[c][c][c]1;93.0701:[c]1[c]c([C])[c][c][c]1;95.0857:[C]([C])[C][C][C][c][c];105.0702:[C]([C])c1[c][c][c][c][c]1;107.0863:[C]([C])c1[c][c][c][c][c]1;119.0854:[C]([C])[C]c1[c][c][c][c][c]1;121.102:[C]([C])[C]c1[c][c][c][c][c]1;131.0838:[C]([C])[C][C]c1[c][c][c][c][c]1;133.102:[C]([C])[C][C]c1[c][c][c][c][c]1;145.1017:[C]([C])[C][C][C]c1[c][c][c][c][c]1;159.0801:[C]([C])[C]c1[c][c]c([c][c]1)N=[C][O];169.0999:[c]1[c]c([C])[c][c]c1[C]=Nc([c])[c][c];173.1312:[C]([C])[C][C][C][C][C]c1[c][c][c][c][c]1;175.1111:[C]([C])[C][C]c1[c][c]c([c][c]1)N=[C][O];179.0849:[c]1[c]c([C])[c][c]c1[C]=Nc([c][c])[c][c];181.0989:[c]1[c]c([C])[c][c]c1[C]=Nc([c][c])[c][c];185.0934:[c]1[c]c([C])[c][c]c1C(=Nc([c])[c][c])[O];192.0906:[c]1[c]c([C])[c][c]c1[C]=Nc2[c][c][c][c][c]2;193.101:[c]1[c]c([C])[c][c]c1[C]=Nc2[c][c][c][c][c]2;194.1078:[c]1[c]c([C])[c][c]c1[C]=Nc2[c][c][c][c][c]2;206.1083:[c]1[c]c([C])[c][c]c1[C]=Nc2[c][c]c([C])[c][c]2;208.125:[c]1[c]c([C])[c][c]c1[C]=Nc2[c][c]c([C])[c][c]2;209.133:[c]1[c]c([C])[c][c]c1[C]=Nc2[c][c]c([C])[c][c]2;221.1319:[C]([C])c1[c][c]c([c][c]1)N=[C]c2[c][c]c([C])[c][c]2;223.1475:[C]([C])c1[c][c]c([c][c]1)N=[C]c2[c][c]c([C])[c][c]2;225.1264:[c]1[c]c([C])[c][c]c1C(=Nc2[c][c]c([C])[c][c]2)[O];227.1429:[C]([C])[C][C][C]c1[c][c]c([c][c]1)N=C(c([c])[c])[O];228.1483:[C]([C])[C][C][C][C]c1[c][c]c([c][c]1)N=C([c][c])[O];235.1478:[C]([C])[C]c1[c][c]c([c][c]1)N=[C]c2[c][c]c([C])[c][c]2;236.154:[C]([C])[C]c1[c][c]c([c][c]1)N=[C]c2[c][c]c([C])[c][c]2;237.1628:[C]([C])[C]c1[c][c]c([c][c]1)N=[C]c2[c][c]c([C])[c][c]2;239.143:[C]([C])c1[c][c]c([c][c]1)N=C(c2[c][c]c([C])[c][c]2)[O];244.17:[C]([C])[C][C][C][C][C][C][C]c1[c][c]c([c][c]1)N=[C][O];253.1568:[C]([C])[C]c1[c][c]c([c][c]1)N=C(c2[c][c]c([C])[c][c]2)[O];270.1821:[C]([C])[C][C][C][C][C][C][C]c1[c][c]c([c][c]1)N=C([c][c])[O];284.1994:[C]([C])[C][C][C][C][C][C][C][C]c1[c][c]c([c][c]1)N=C([c][c])[O];293.2275:[C]([C])[C][C][C][C][C]c1[c][c]c([c][c]1)N=[C]c2[c][c]c([C])[c][c]2;296.2036:[C]([C])[C][C][C][C]c1[c][c]c([c][c]1)N=C(c2[c][c]c([C])[c][c]2)[O];317.2276:[C]([C])[C][C][C][C][C][C][C]c1[c][c]c([c][c]1)N=[C]c2[c][c]c([C])[c][c]2;318.2291:[C]([C])[C][C][C][C][C][C][C]c1[c][c]c([c][c]1)N=[C]c2[c][c]c([C])[c][c]2;334.2575:[C]([C])[C][C][C][C][C][C][C][C]c1[c][c]c([c][c]1)N=[C]c2[c][c]c([C])[c][c]2;335.2368:[C]([C])[C][C][C][C][C][C][C]c1[c][c]c([c][c]1)N=C(c2[c][c]c([C])[c][c]2)[O];336.2407:[C]([C])[C][C][C][C][C][C][C]c1[c][c]c([c][c]1)N=C(c2[c][c]c([C])[c][c]2)[O] 351.256214676 CNP0022616 C24H33NO 77.0395:[C6H4]+H+;81.0696:[C6H7+H]+H+;91.0543:[C7H7]+;93.0701:[C7H7+H]+H+;95.0857:[C7H11]+;105.0702:[C8H8]+H+;107.0863:[C8H8+2H]+H+;119.0854:[C9H10]+H+;121.102:[C9H10+2H]+H+;131.0838:[C10H12-H]+;133.102:[C10H12]+H+;145.1017:[C11H14-H]+;159.0801:[C10H11NO-2H]+;169.0999:[C12H9N+H]+H+;173.1312:[C13H18-H]+;175.1111:[C11H13NO]+;179.0849:[C13H10N-H]+;181.0989:[C13H10N]+H+;185.0934:[C12H11NO]+;192.0906:[C14H10N]+;193.101:[C14H10N]+H+;194.1078:[C14H10N+H]+H+;206.1083:[C15H12N]+;208.125:[C15H12N+H]+H+;209.133:[C15H12N+2H]+H+;221.1319:[C16H14N]+H+;223.1475:[C16H14N+2H]+H+;225.1264:[C15H14NO]+H+;227.1429:[C15H17NO]+;228.1483:[C15H18NO]+;235.1478:[C17H16N]+H+;236.154:[C17H16N+H]+H+;237.1628:[C17H16N+2H]+H+;239.143:[C16H16NO]+H+;244.17:[C16H23NO-H]+;253.1568:[C17H18NO]+H+;270.1821:[C18H24NO]+;284.1994:[C19H27NO-H]+;293.2275:[C21H24N+2H]+H+;296.2036:[C20H24NO+H]+H+;317.2276:[C23H28N-H]+;318.2291:[C23H28N]+;334.2575:[C24H31N]+H+;335.2368:[C23H30NO-H]+;336.2407:[C23H30NO]+ UHFFFAOYSA VIRZVJMPHHZISV 942.2836543338026 77.0395_44.0;81.0696_84.9;91.0543_57.9;93.0701_97.9;95.0857_109.9;105.0702_129.9;107.0863_76.9;119.0854_149.9;121.102_62.9;131.0838_67.9;133.102_42.0;145.1017_41.0;159.0801_40.0;169.0999_94.9;173.1312_41.0;175.1111_47.0;179.0849_58.9;181.0989_119.9;185.0934_47.0;192.0906_43.0;193.101_54.9;194.1078_50.9;206.1083_45.0;208.125_43.0;209.133_229.8;221.1319_46.0;223.1475_54.9;225.1264_40.0;227.1429_209.8;228.1483_67.9;235.1478_169.8;236.154_57.9;237.1628_50.9;239.143_42.0;244.17_83.9;253.1568_119.9;270.1821_52.9;284.1994_54.9;293.2275_50.0;296.2036_47.0;317.2276_239.8;318.2291_72.9;334.2575_42.0;335.2368_999.0;336.2407_259.7 45 70 733 733_CNP0022616 0.8560170009115475 0.8680713466360359 InChI=1S/C19H33N3O3/c1-14(2)20-12-19-18(23)7-6-16(24-19)10-15-11-17(25-21-15)13-22-8-4-3-5-9-22/h11,14,16,18-20,23H,3-10,12-13H2,1-2H3 1213.0;1213.0;1213.0;753.0;653.0;708.0;808.0;753.0;653.0;708.0;896.0;696.0;1903.0;1698.0;896.0;796.0;448.0;348.0;2158.0;1504.0;1404.0;1524.0;1573.0;1213.0;448.0;1604.0;1244.0;1144.0;1044.0;1144.0;1225.0;1225.0;1604.0;708.0;708.0;808.0;1101.0;1201.0;1144.0;808.0;708.0;610.0;1101.0;810.0;1244.0;708.0;708.0;708.0;696.0;665.0;348.0;1506.0;665.0;1592.0;1916.0;653.0;1780.0;708.0;360.0;348.0 2 91.0543:[C]([C][N])([C][O])[O];105.0702:[C]([C])([C]([C][N])[O])[O];119.0854:[C]([C])[C]([C]([C][N])[O])[O];128.0631:[C]1[C][C]O[C]([C][N])[C]1[O];129.0699:[C]1[C][C]O[C]([C][N])[C]1[O];131.0838:[C]([C])([C])[N][C][C]([C][O])[O];133.102:[C]([C])([C])[N][C][C]([C][O])[O];142.0779:[C]1[C][C]([C])O[C]([C][N])[C]1[O];143.0851:[C]1[C][C]([C])O[C]([C][N])[C]1[O];145.1017:[C]([C])([C])[N][C][C]([C]([C])[O])[O];155.0856:[C]1[C][C]O[C]([C][N][C][C])[C]1[O];157.1013:[C]1[C][C]O[C]([C][N][C][C])[C]1[O];159.0801:[C]1[C][C]([C][c]no)O[C][C]1[O];163.1123:[C]1[C][C][C]N([C]1)[C][c][c]c([C])[n];169.0999:[C]1[C][C]([C])O[C]([C][N][C][C])[C]1[O];170.1092:[C]1[C][C]([C])O[C]([C][N][C][C])[C]1[O];171.1158:[C]1[C][C]O[C]([C][N][C]([C])[C])[C]1[O];173.1312:[C]1[C][C]O[C]([C][N][C]([C])[C])[C]1[O];175.1111:[C]1[C][C][C]N([C]1)[C][c][c]c([C][C])[n];179.0849:[C]([C])N([C])[C]c1[c]c([C][C][O])no1;181.0989:[C]([C])N([C])[C]c1[c]c([C][C][O])no1;183.1177:[C]1[C][C]([C]c([c])[n])O[C]([C][N])[C]1[O];184.1227:[C]1[C][C]([C][c])O[C]([C][N][C][C])[C]1[O];185.0934:[C]([C][C]([C]c1[c]c([C])on1)[O])[C][O];185.1326:[C]1[C][C]([C])O[C]([C][N][C]([C])[C])[C]1[O];192.0906:[C]([C])N([C][C])[C]c1[c]c([C][C][O])no1;193.101:[C]([C])([C])[N][C][C]O[C][C]c1[c][c]on1;194.1078:[C]([C])([C])[N][C][C]O[C][C]c1[c][c]on1;195.1185:[C]([C])([C])[N][C][C]O[C][C]c1[c][c]on1;197.1324:[C]([C])([C])[N][C][C]O[C][C]c1[c][c]on1;198.1391:[C]1[C][C]([C][c])O[C]([C][N][C]([C])[C])[C]1[O];199.1495:[C]1[C][C]([C][c])O[C]([C][N][C]([C])[C])[C]1[O];206.1083:[C]([C])N([C][C])[C]c1[c]c([C][C]([C])[O])no1;208.125:[C]1[C][C][C]N([C]1)[C]c2[c]c([C][C][O])no2;209.133:[C]1[C][C][C]N([C]1)[C]c2[c]c([C][C][O])no2;210.1402:[C]1[C][C][C]N([C]1)[C]c2[c]c([C][C][O])no2;211.1467:[C]([C])([C])[N][C][C]O[C][C]c1[c]c([C])on1;212.1507:[C]([C])([C])[N][C][C]O[C][C]c1[c]c([C])on1;220.1255:[C]1[C][C][C]N([C]1)[C]c2[c]c([C][C]O[C])no2;221.1319:[C]1[C][C][C]N([C]1)[C]c2[c]c([C][C]([C])[O])no2;223.1475:[C]1[C][C][C]N([C]1)[C]c2[c]c([C][C]([C])[O])no2;225.1264:[C]1[C][C]([C]c2[c]c([C])on2)O[C]([C][N])[C]1[O];225.165:[C]([C])([C])[N][C][C]O[C]([C])[C]c1[c]c([C])on1;227.1429:[C]1[C][C]([C]c2[c]c([C])on2)O[C]([C][N])[C]1[O];228.1483:[C]([C])([C])[N][C][C]([C][O])O[C][C]c1[c][c]on1;235.1478:[C]1[C][C]([C]c2[c][c]on2)O[C]([C][N][C]([C])[C])[C]1;236.154:[C]1[C][C][C]N([C]1)[C]c2[c]c([C][C]([C][C])[O])no2;237.1628:[C]1[C][C][C]N([C]1)[C]c2[c]c([C][C]([C][C])[O])no2;239.143:[C]1[C][C]([C]c2[c][c]on2)O[C]([C][N][C][C])[C]1[O];249.1657:[C]1[C][C]([C]c2[c]c([C])on2)O[C]([C][N][C]([C])[C])[C]1;253.1568:[C]1[C][C]([C]c2[c][c]on2)O[C]([C][N][C]([C])[C])[C]1[O];270.1821:[C]([C])([C])[N][C][C]([C]([C])[O])O[C][C]c1[c]c([C][N])on1;275.1818:[C]1[C][C][C]N([C]1)[C]c2[c]c([C][C]3[C][C][C][C]([C])O3)no2;284.1994:[C]([C])([C])[N][C][C]([C][O])O[C][C]c1[c]c([C]N([C])[C])on1;293.2275:[C]1[C][C][C]N([C]1)[C]c([c][c][C][C]([C])O[C][C][N][C]([C])[C])o;296.2036:[C]1[C][C]([C]c2[c]c([C][N][C])on2)O[C]([C][N][C]([C])[C])[C]1[O];317.2276:[C]1[C][C][C]N([C]1)[C]c([c][c][C][C]2[C][C][C][C]([C][N][C]([C])[C])O2)o;318.2291:[C]1[C][C][C]N([C]1)[C]c2[c]c([C][C]3[C][C][C][C]([C][N][C][C])O3)no2;334.2575:[C]1[C][C][C]N([C]1)[C]c2[c]c([C][C]3[C][C][C][C]([C][N][C]([C])[C])O3)no2;336.2407:[C]1[C][C][C]N([C]1)[C]c2[c]c([C][C]3[C][C][C]([C]([C][N][C][C])O3)[O])no2 351.252191916 CNP0261682 C19H33N3O3 91.0543:[C3H6NO2+2H]+H+;105.0702:[C4H8NO2+2H]+H+;119.0854:[C5H10NO2+2H]+H+;128.0631:[C6H11NO2-H]+;129.0699:[C6H11NO2]+;131.0838:[C6H13NO2]+;133.102:[C6H13NO2+H]+H+;142.0779:[C7H13NO2-H]+;143.0851:[C7H13NO2]+;145.1017:[C7H15NO2]+;155.0856:[C8H15NO2-2H]+;157.1013:[C8H15NO2]+;159.0801:[C7H10NO3+2H]+H+;163.1123:[C10H15N2]+;169.0999:[C9H17NO2-2H]+;170.1092:[C9H17NO2-H]+;171.1158:[C9H18NO2-H]+;173.1312:[C9H18NO2]+H+;175.1111:[C11H16N2-H]+;179.0849:[C9H12N2O2-H]+;181.0989:[C9H12N2O2]+H+;183.1177:[C9H14N2O2]+H+;184.1227:[C10H17NO2]+H+;185.0934:[C9H12NO3+2H]+H+;185.1326:[C10H20NO2-H]+;192.0906:[C10H14N2O2-2H]+;193.101:[C10H15N2O2-2H]+;194.1078:[C10H15N2O2-H]+;195.1185:[C10H15N2O2]+;197.1324:[C10H15N2O2+H]+H+;198.1391:[C11H20NO2]+;199.1495:[C11H20NO2]+H+;206.1083:[C11H16N2O2-2H]+;208.125:[C11H16N2O2]+;209.133:[C11H16N2O2]+H+;210.1402:[C11H16N2O2+H]+H+;211.1467:[C11H17N2O2+H]+H+;212.1507:[C11H17N2O2+2H]+H+;220.1255:[C12H17N2O2-H]+;221.1319:[C12H18N2O2-H]+;223.1475:[C12H18N2O2]+H+;225.1264:[C11H16N2O3]+H+;225.165:[C12H19N2O2+H]+H+;227.1429:[C11H16N2O3+2H]+H+;228.1483:[C11H17N2O3+2H]+H+;235.1478:[C13H19N2O2]+;236.154:[C13H20N2O2]+;237.1628:[C13H20N2O2]+H+;239.143:[C12H18N2O3]+H+;249.1657:[C14H21N2O2]+;253.1568:[C13H21N2O3]+;270.1821:[C13H21N3O3+2H]+H+;275.1818:[C16H23N2O2]+;284.1994:[C14H23N3O3+2H]+H+;293.2275:[C17H29N2O2]+;296.2036:[C15H25N3O3]+H+;317.2276:[C19H31N2O2-2H]+;318.2291:[C18H28N3O2]+;334.2575:[C19H31N3O2]+H+;336.2407:[C18H30N3O3]+ UHFFFAOYSA ONQRAODOWPZCMU 929.7910438142292 91.0543_57.9;105.0702_129.9;119.0854_149.9;128.0631_49.0;129.0699_44.0;131.0838_67.9;133.102_42.0;142.0779_94.9;143.0851_199.8;145.1017_41.0;155.0856_109.9;157.1013_219.8;159.0801_40.0;163.1123_59.9;169.0999_94.9;170.1092_78.9;171.1158_73.9;173.1312_41.0;175.1111_47.0;179.0849_58.9;181.0989_119.9;183.1177_119.9;184.1227_59.9;185.0934_47.0;185.1326_119.9;192.0906_43.0;193.101_54.9;194.1078_50.9;195.1185_72.9;197.1324_109.9;198.1391_57.9;199.1495_88.9;206.1083_45.0;208.125_43.0;209.133_229.8;210.1402_71.9;211.1467_74.9;212.1507_46.0;220.1255_55.9;221.1319_46.0;223.1475_54.9;225.1264_40.0;225.165_69.9;227.1429_209.8;228.1483_67.9;235.1478_169.8;236.154_57.9;237.1628_50.9;239.143_42.0;249.1657_81.9;253.1568_119.9;270.1821_52.9;275.1818_43.0;284.1994_54.9;293.2275_50.0;296.2036_47.0;317.2276_239.8;318.2291_72.9;334.2575_42.0;336.2407_259.7 60 70 733 733_CNP0261682 0.8504629808482904 0.8386787887449586 InChI=1S/C19H32N3O3/c1-19(2,3)18-17(23)15(13-21-4-8-24-9-5-21)12-16(20-18)14-22-6-10-25-11-7-22/h12,20,23H,4-11,13-14H2,1-3H3/p+1 348.0;1213.0;1113.0;970.0;808.0;360.0;710.0;448.0;1725.0;1825.0;1224.0;1324.0;960.0;1144.0;1044.0;1044.0;1244.0;1422.0;1101.0;1001.0;1101.0;1201.0;896.0;796.0;696.0;796.0;896.0;1322.0;1201.0;753.0;653.0;653.0;753.0;853.0;1782.0;653.0;753.0;896.0;796.0;696.0;1582.0;853.0;1213.0;917.0;1275.0 2 77.0395:[C](=[C])C([C])([C])[C];81.0696:[C](=[C])C([C])([C])[C];128.0631:[C]([C][N][C]C(=[C])[C][O])[O];129.0699:[C]([C][N][C]C(=[C])[C][O])[O];142.0779:[C]1[C]N([C][C]O1)[C][C][C][O];143.0851:[C]1[C]N([C][C]O1)[C][C][C][O];155.0856:[C]1[C]N([C][C]O1)[C]C(=[C])[C][O];169.0999:[C]1[C]N([C][C]O1)[C][C][N+][C]=[C][O];170.1092:[C]1[C]N([C][C]O1)[C][C][N+][C]=[C][O];171.1158:[C]1[C]N([C][C]O1)[C][C][N+][C]=[C][O];173.1312:[C]1[C]N([C][C]O1)[C][C][N+][C]=[C][O];179.0849:[C]1[C]N([C][C]O1)[C][C][C]=C([C])[C][O];181.0989:[C]1[C]N([C][C]O1)[C]C(=[C])C(=[C][N+])[O];183.1177:[C]1[C]N([C][C]O1)[C]C(=[C])C(=[C][N+])[O];184.1227:[C]1[C]N([C][C]O1)[C]C(=[C])C(=[C][N+])[O];185.1326:[C]1[C]N([C][C]O1)[C]C(=[C])C(=[C][N+])[O];193.101:[C]1[C]N([C][C]O1)[C][C]2[C]=[C]C(=[C][N+]2)[O];194.1078:[C]1[C]N([C][C]O1)[C][C]2[C]=[C]C(=[C][N+]2)[O];195.1185:[C]1[C]N([C][C]O1)[C][C]2[C]=[C]C(=[C][N+]2)[O];197.1324:[C]1[C]N([C][C]O1)[C][C]2[C]=[C]C(=[C][N+]2)[O];198.1391:[C]1[C]N([C][C]O1)[C][C]2[C]=[C]C(=[C][N+]2)[O];199.1495:[C]1[C]N([C][C]O1)[C][C]([C]=C([C])[C][O])[N+];206.1083:[C]1[C]N([C][C]O1)[C]C(=[C])C(=[C][C]([C])[C])[O];208.125:[C]1[C]N([C][C]O1)[C][C]2[C]=C([C])C(=[C][N+]2)[O];209.133:[C]1[C]N([C][C]O1)[C][C]2[C]=C([C])C(=[C][N+]2)[O];210.1402:[C]1[C]N([C][C]O1)[C][C]2[C]=C([C])C(=[C][N+]2)[O];211.1467:[C]1[C]N([C][C]O1)[C][C]2[C]=C([C])C(=[C][N+]2)[O];212.1507:[C]1[C]N([C][C]O1)[C][C]2[C]=C([C])C(=[C][N+]2)[O];221.1319:[C][C][N][C]C(=[C][C][C]N1[C][C]O[C][C]1)[C][O];223.1475:[C]1[C]N([C][C]O1)[C]C(=[C])C(=[C]C([C])([C])[C])[O];225.165:[C]1[C]N([C][C]O1)[C]C(=[C])C(=[C]C([C])([C])[C])[O];235.1478:[C]1[C]N([C][C]O1)[C][C]2[C]=[C]C(=C([C]([C])[C])[N+]2)[O];236.154:[C]1[C]N([C][C]O1)[C][C]2[C]=[C]C(=C([C]([C])[C])[N+]2)[O];237.1628:[C]1[C]N([C][C]O1)[C][C]2[C]=[C]C(=C([C]([C])[C])[N+]2)[O];239.143:[C]([C][N][C]C(=[C][C][C]N1[C][C]O[C][C]1)[C][O])[O];249.1657:[C]1[C]N([C][C]O1)[C][C]2[C]=C([C])C(=C([C]([C])[C])[N+]2)[O];270.1821:[C]([C][N][C]C1=[C][C]([C]N2[C][C]O[C][C]2)[N+][C]=C1[O])[O];284.1994:[C]1[C]N([C][C]O1)[C]C(=[C][C]([C]N2[C][C]O[C][C]2)[N+])[C][O];293.2275:[C][C][N][C]C(=[C][C][C]N1[C][C]O[C][C]1)C(=[C]C([C])([C])[C])[O];296.2036:[C]1[C]N([C][C]O1)[C]C2=[C][C]([C]N3[C][C]O[C][C]3)[N+][C]=C2[O];317.2276:[C]1[C]N([C][C]O1)[C]C(=[C][C][C]N2[C][C]O[C][C]2)[C]=[C]C([C])([C])[C];318.2291:[C]1[C]N([C][C]O1)[C]C2=[C][C]([C]N3[C][C]O[C][C]3)[N+]C(=[C]2)[C]([C])[C];334.2575:[C]1[C]N([C][C]O1)[C]C2=[C][C]([C]N3[C][C]O[C][C]3)[N+]C(=[C]2)C([C])([C])[C];335.2368:[C]1[C]N([C][C]O1)[C]C(=[C][C][C]N2[C][C]O[C][C]2)C(=[C]C([C])([C])[C])[O];336.2407:[C]1[C]N([C][C]O1)[C]C2=[C][C]([C]N3[C][C]O[C][C]3)[N+]C(=C2[O])[C]([C])[C] 351.25164333609 CNP0055393 C19H33N3O3+ 77.0395:[C6H7-2H]+;81.0696:[C6H7+H]+H+;128.0631:[C6H8NO2+H]+H+;129.0699:[C6H8NO2+2H]+H+;142.0779:[C7H11NO2]+H+;143.0851:[C7H11NO2+H]+H+;155.0856:[C8H12NO2]+H+;169.0999:[C8H14N2O2-H]+;170.1092:[C8H14N2O2]+;171.1158:[C8H14N2O2]+H+;173.1312:[C8H14N2O2+2H]+H+;179.0849:[C10H15NO2-2H]+;181.0989:[C9H14N2O2-H]+;183.1177:[C9H14N2O2]+H+;184.1227:[C9H14N2O2+H]+H+;185.1326:[C9H14N2O2+2H]+H+;193.101:[C10H15N2O2-2H]+;194.1078:[C10H15N2O2-H]+;195.1185:[C10H15N2O2]+;197.1324:[C10H15N2O2+H]+H+;198.1391:[C10H15N2O2+2H]+H+;199.1495:[C10H17N2O2+H]+H+;206.1083:[C12H18NO2-2H]+;208.125:[C11H17N2O2-H]+;209.133:[C11H17N2O2]+;210.1402:[C11H17N2O2]+H+;211.1467:[C11H17N2O2+H]+H+;212.1507:[C11H17N2O2+2H]+H+;221.1319:[C12H19N2O2-2H]+;223.1475:[C13H21NO2]+;225.165:[C13H21NO2+H]+H+;235.1478:[C13H21N2O2-2H]+;236.154:[C13H21N2O2-H]+;237.1628:[C13H21N2O2]+;239.143:[C12H19N2O3]+;249.1657:[C14H23N2O2-2H]+;270.1821:[C13H21N3O3+2H]+H+;284.1994:[C14H25N3O3]+H+;293.2275:[C17H28N2O2]+H+;296.2036:[C15H25N3O3]+H+;317.2276:[C19H29N2O2]+;318.2291:[C18H29N3O2-H]+;334.2575:[C19H32N3O2]+;335.2368:[C19H32N2O3-H]+;336.2407:[C18H31N3O3-H]+ UHFFFAOYSA FCXUBUMTYWJECS 898.3086810017478 77.0395_44.0;81.0696_84.9;128.0631_49.0;129.0699_44.0;142.0779_94.9;143.0851_199.8;155.0856_109.9;169.0999_94.9;170.1092_78.9;171.1158_73.9;173.1312_41.0;179.0849_58.9;181.0989_119.9;183.1177_119.9;184.1227_59.9;185.1326_119.9;193.101_54.9;194.1078_50.9;195.1185_72.9;197.1324_109.9;198.1391_57.9;199.1495_88.9;206.1083_45.0;208.125_43.0;209.133_229.8;210.1402_71.9;211.1467_74.9;212.1507_46.0;221.1319_46.0;223.1475_54.9;225.165_69.9;235.1478_169.8;236.154_57.9;237.1628_50.9;239.143_42.0;249.1657_81.9;270.1821_52.9;284.1994_54.9;293.2275_50.0;296.2036_47.0;317.2276_239.8;318.2291_72.9;334.2575_42.0;335.2368_999.0;336.2407_259.7 45 70 733 733_CNP0055393 0.8345649211782342 0.8375557777089079 InChI=1S/C19H33N3O3/c1-13(2)4-7-20-17-11-18(24)16(12-23)15(17)10-14-5-8-21-19(22-14)6-9-25-3/h5,8,13,15-18,20,23-24H,4,6-7,9-12H2,1-3H3 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351.252191916 CNP0011493 C19H33N3O3 119.0854:[C5H10NO2+2H]+H+;128.0631:[C6H11NO2-H]+;129.0699:[C6H11NO2]+;131.0838:[C6H11NO2+H]+H+;133.102:[C6H12NO2+2H]+H+;142.0779:[C7H13NO2-H]+;143.0851:[C7H13NO2]+;145.1017:[C7H13NO2+H]+H+;155.0856:[C8H15NO2-2H]+;157.1013:[C8H15NO2]+;169.0999:[C9H17NO2-2H]+;170.1092:[C9H17NO2-H]+;171.1158:[C9H17NO2]+;173.1312:[C9H17NO2+H]+H+;179.0849:[C9H11N2O2]+;181.0989:[C9H11N2O2+H]+H+;183.1177:[C10H19NO2-2H]+;184.1227:[C10H19NO2-H]+;185.1326:[C10H19NO2]+;192.0906:[C10H13N2O2-H]+;193.101:[C10H13N2O2]+;194.1078:[C10H13N2O2]+H+;195.1185:[C10H13N2O2+H]+H+;197.1324:[C11H21NO2-2H]+;198.1391:[C11H21NO2-H]+;199.1495:[C11H22NO2-H]+;206.1083:[C11H14N2O2]+;208.125:[C11H16N2O2]+;209.133:[C11H16N2O2]+H+;210.1402:[C11H16N2O2+H]+H+;211.1467:[C12H21NO2]+;212.1507:[C11H18N2O2+H]+H+;220.1255:[C12H16N2O2]+;221.1319:[C12H16N2O2]+H+;223.1475:[C12H16N2O2+2H]+H+;225.1264:[C11H15N2O3+H]+H+;225.165:[C13H24NO2-H]+;227.1429:[C12H19NO3+H]+H+;228.1483:[C12H19NO3+2H]+H+;235.1478:[C13H18N2O2]+H+;236.154:[C13H18N2O2+H]+H+;237.1628:[C13H18N2O2+2H]+H+;239.143:[C12H18N2O3]+H+;244.17:[C15H23N3-H]+;249.1657:[C14H18N2O2+2H]+H+;253.1568:[C13H20N2O3]+H+;270.1821:[C13H22N3O3+H]+H+;284.1994:[C14H24N3O3+H]+H+;293.2275:[C17H28N2O2]+H+;296.2036:[C15H24N3O3+H]+H+;317.2276:[C19H31N2O2-2H]+;318.2291:[C18H29N3O2-H]+;334.2575:[C19H31N3O2]+H+;336.2407:[C18H30N3O3]+ 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351.252191916 CNP0348928 C19H33N3O3 119.0854:[C5H10NO2+2H]+H+;128.0631:[C6H11NO2-H]+;129.0699:[C6H11NO2]+;131.0838:[C6H11NO2+H]+H+;133.102:[C6H12NO2+2H]+H+;142.0779:[C7H13NO2-H]+;143.0851:[C7H13NO2]+;145.1017:[C7H13NO2+H]+H+;155.0856:[C8H15NO2-2H]+;157.1013:[C8H15NO2]+;169.0999:[C9H14NO2]+H+;170.1092:[C9H18NO2-2H]+;171.1158:[C9H18NO2-H]+;173.1312:[C9H18NO2]+H+;179.0849:[C9H11N2O2]+;181.0989:[C9H11N2O2+H]+H+;183.1177:[C10H19NO2-2H]+;184.1227:[C10H19NO2-H]+;185.1326:[C10H19NO2]+;192.0906:[C10H13N2O2-H]+;193.101:[C10H13N2O2]+;194.1078:[C10H13N2O2]+H+;195.1185:[C10H13N2O2+H]+H+;197.1324:[C11H21NO2-2H]+;198.1391:[C11H21NO2-H]+;199.1495:[C11H22NO2-H]+;206.1083:[C11H14N2O2]+;208.125:[C11H16N2O2]+;209.133:[C11H16N2O2]+H+;210.1402:[C11H16N2O2+H]+H+;211.1467:[C12H21NO2]+;212.1507:[C10H15N3O2+2H]+H+;220.1255:[C12H16N2O2]+;221.1319:[C12H16N2O2]+H+;223.1475:[C12H16N2O2+2H]+H+;225.1264:[C11H15N2O3+H]+H+;225.165:[C13H24NO2-H]+;227.1429:[C12H19NO3+H]+H+;228.1483:[C12H19NO3+2H]+H+;235.1478:[C13H18N2O2]+H+;236.154:[C13H18N2O2+H]+H+;237.1628:[C13H18N2O2+2H]+H+;239.143:[C12H18N2O3]+H+;244.17:[C15H23N3-H]+;249.1657:[C14H18N2O2+2H]+H+;253.1568:[C13H20N2O3]+H+;270.1821:[C13H22N3O3+H]+H+;284.1994:[C14H23N3O3+2H]+H+;293.2275:[C17H28N2O2]+H+;296.2036:[C15H24N3O3+H]+H+;317.2276:[C19H31N2O2-2H]+;318.2291:[C18H29N3O2-H]+;334.2575:[C19H31N3O2]+H+;336.2407:[C18H30N3O3]+ UHFFFAOYSA SEYFMKQSKLEHEZ 889.084473213976 119.0854_149.9;128.0631_49.0;129.0699_44.0;131.0838_67.9;133.102_42.0;142.0779_94.9;143.0851_199.8;145.1017_41.0;155.0856_109.9;157.1013_219.8;169.0999_94.9;170.1092_78.9;171.1158_73.9;173.1312_41.0;179.0849_58.9;181.0989_119.9;183.1177_119.9;184.1227_59.9;185.1326_119.9;192.0906_43.0;193.101_54.9;194.1078_50.9;195.1185_72.9;197.1324_109.9;198.1391_57.9;199.1495_88.9;206.1083_45.0;208.125_43.0;209.133_229.8;210.1402_71.9;211.1467_74.9;212.1507_46.0;220.1255_55.9;221.1319_46.0;223.1475_54.9;225.1264_40.0;225.165_69.9;227.1429_209.8;228.1483_67.9;235.1478_169.8;236.154_57.9;237.1628_50.9;239.143_42.0;244.17_83.9;249.1657_81.9;253.1568_119.9;270.1821_52.9;284.1994_54.9;293.2275_50.0;296.2036_47.0;317.2276_239.8;318.2291_72.9;334.2575_42.0;336.2407_259.7 54 70 733 733_CNP0348928 0.8348707852984226 0.7933388441684852 InChI=1S/C19H33N3O3/c1-22-13-17(20-12-14-5-6-14)4-2-3-15(11-18(22)23)19(24)21-16-7-9-25-10-8-16/h14-17,20H,2-13H2,1H3,(H,21,24) 305.0;665.0;360.0;305.0;348.0;348.0;696.0;796.0;696.0;796.0;696.0;696.0;796.0;1013.0;1018.0;696.0;696.0;753.0;796.0;1013.0;1013.0;810.0;710.0;610.0;696.0;796.0;1013.0;1013.0;1001.0;958.0;958.0;610.0;1213.0;1113.0;958.0;653.0;958.0;653.0;753.0;1113.0;1013.0;915.0;753.0;1156.0;753.0;796.0;810.0;753.0 2 128.0631:[C]1[C][C]([C][C]O1)N=[C][O];129.0699:[C]1[C][C]([C][C]O1)N=[C][O];142.0779:[C]1[C][C]([C][C]O1)N=C([C])[O];143.0851:[C]1[C][C]([C][C]O1)N=C([C])[O];155.0856:[C]1[C][C]([C][C]O1)N=C([C][C])[O];157.1013:[C]1[C][C]([C][C]O1)N=C([C][C])[O];169.0999:[C]1[C][C]([C][C]O1)N=C([C]([C])[C])[O];170.1092:[C]1[C][C]([C][C]O1)N=C([C]([C])[C])[O];171.1158:[C]1[C][C]([C][C]O1)N=C([C]([C])[C])[O];179.0849:[C]1[C][C]([C][C]O1)N=[C][C]([C])[C][C]=O;181.0989:[C]1[C][C][C][C]N([C])C([C][C]1[C][O])=O;183.1177:[C]([C])[C]([C])C(=N[C]1[C][C]O[C][C]1)[O];184.1227:[C]([C])[C]([C])C(=N[C]1[C][C]O[C][C]1)[O];185.0934:[C]1[C][C]([C][C]O1)N=C([C][C][C]=O)[O];185.1326:[C]([C])[C]([C])C(=N[C]1[C][C]O[C][C]1)[O];192.0906:[C]([C])[C]([C][C]=O)[C]=N[C]1[C][C]O[C][C]1;193.101:[C]([C])[C]([C][C]=O)[C]=N[C]1[C][C]O[C][C]1;194.1078:[C]1[C][C][C][C]N([C])C([C][C]1C(=[N])[O])=O;195.1185:[C]1[C][C][C][C]N([C])C([C][C]1C(=[N])[O])=O;197.1324:[C]1[C][C][C][C]N([C])C([C][C]1C(=[N])[O])=O;198.1391:[C]([C][C])[C]([C])C(=N[C]1[C][C]O[C][C]1)[O];199.1495:[C]([C][C])[C]([C])C(=N[C]1[C][C]O[C][C]1)[O];206.1083:[C]([C][C])[C]([C][C]=O)[C]=N[C]1[C][C]O[C][C]1;208.125:[C]1[C][C]([C][C]O1)N=[C][C]([C])[C]C([N][C])=O;209.133:[C]1[C][C][C][C]N([C])C([C][C]1C(=N[C])[O])=O;210.1402:[C]([C][C][C][C])[C]C(=N[C]1[C][C]O[C][C]1)[O];211.1467:[C]([C][C][C][C])[C]C(=N[C]1[C][C]O[C][C]1)[O];212.1507:[C]1[C][C][C]([C]N([C])C([C][C]1C(=[N])[O])=O)[N];220.1255:[C]([C])[C]([C]C([N][C])=O)[C]=N[C]1[C][C]O[C][C]1;221.1319:[C]([C])[C]([C]C([N][C])=O)[C]=N[C]1[C][C]O[C][C]1;223.1475:[C]([C][C][C][N][C][C]1[C][C]1)[C]([C][C]=O)C(=[N])[O];225.1264:[C]([C][C])[C]([C][C]=O)C(=N[C]1[C][C]O[C][C]1)[O];225.165:[C]([C][C][C]([C])[N])[C]C(=N[C]1[C][C]O[C][C]1)[O];227.1429:[C]1[C][C]([C][C]O1)N=C([C]([C])[C]C([N][C])=O)[O];228.1483:[C]1[C][C]([C][C]O1)N=C([C]([C])[C]C([N][C])=O)[O];235.1478:[C]([C][C])[C]([C]C([N][C])=O)[C]=N[C]1[C][C]O[C][C]1;236.154:[C]([C][C])[C]([C]C([N][C])=O)[C]=N[C]1[C][C]O[C][C]1;237.1628:[C]([C][C][C]([C])[N][C][C]1[C][C]1)[C]([C][C]=O)C(=[N])[O];239.143:[C]([C])[C]([C]C([N][C])=O)C(=N[C]1[C][C]O[C][C]1)[O];249.1657:[C]([C][C])[C]([C]C(N([C])[C])=O)[C]=N[C]1[C][C]O[C][C]1;253.1568:[C]([C][C])[C]([C]C([N][C])=O)C(=N[C]1[C][C]O[C][C]1)[O];270.1821:[C]([C][C])[C]([C]C(N([C])[C])=O)C(=N[C]1[C][C]O[C][C]1)[O];284.1994:[C]1[C][C][C]([C][N]C([C][C]1C(=N[C]2[C][C]O[C][C]2)[O])=O)[N];293.2275:[C]([C][C][C]([C])[N][C][C]1[C][C]1)[C]([C])C(=N[C]2[C][C]O[C][C]2)[O];296.2036:[C]1[C][C][C]([C]N([C])C([C][C]1C(=N[C]2[C][C]O[C][C]2)[O])=O)[N];318.2291:[C]1[C][C][C]([C][N]C([C][C]1[C]=N[C]2[C][C]O[C][C]2)=O)[N][C][C]3[C][C]3;334.2575:[C]1[C][C][C]([C]N([C])C([C][C]1[C]=N[C]2[C][C]O[C][C]2)=O)[N][C][C]3[C][C]3;336.2407:[C]1[C][C][C]([C][N]C([C][C]1C(=N[C]2[C][C]O[C][C]2)[O])=O)[N][C][C]3[C][C]3 351.252191916 CNP0306410 C19H33N3O3 128.0631:[C6H10NO2]+;129.0699:[C6H10NO2]+H+;142.0779:[C7H11NO2]+H+;143.0851:[C7H11NO2+H]+H+;155.0856:[C8H13NO2]+;157.1013:[C8H13NO2+H]+H+;169.0999:[C9H15NO2]+;170.1092:[C9H15NO2]+H+;171.1158:[C9H15NO2+H]+H+;179.0849:[C10H12NO2]+H+;181.0989:[C10H16NO2-H]+;183.1177:[C10H17NO2]+;184.1227:[C10H17NO2]+H+;185.0934:[C9H13NO3+H]+H+;185.1326:[C10H17NO2+H]+H+;192.0906:[C11H14NO2]+;193.101:[C11H14NO2]+H+;194.1078:[C10H16N2O2-2H]+;195.1185:[C10H16N2O2-H]+;197.1324:[C10H16N2O2]+H+;198.1391:[C11H19NO2]+H+;199.1495:[C11H19NO2+H]+H+;206.1083:[C12H16NO2]+;208.125:[C11H16N2O2]+;209.133:[C11H17N2O2]+;210.1402:[C12H20NO2]+;211.1467:[C12H20NO2]+H+;212.1507:[C10H17N3O2]+H+;220.1255:[C12H18N2O2-2H]+;221.1319:[C12H18N2O2-H]+;223.1475:[C12H19N2O2]+;225.1264:[C12H19NO3]+;225.165:[C12H21N2O2]+;227.1429:[C11H18N2O3]+H+;228.1483:[C11H18N2O3+H]+H+;235.1478:[C13H20N2O2-H]+;236.154:[C13H20N2O2]+;237.1628:[C13H21N2O2]+;239.143:[C12H20N2O3-H]+;249.1657:[C14H22N2O2-H]+;253.1568:[C13H22N2O3-H]+;270.1821:[C14H24N2O3+H]+H+;284.1994:[C14H23N3O3+2H]+H+;293.2275:[C17H30N2O2-H]+;296.2036:[C15H26N3O3]+;318.2291:[C18H28N3O2]+;334.2575:[C19H31N3O2]+H+;336.2407:[C18H30N3O3]+ UHFFFAOYSA XBPRULVFQMYZTG 849.7450755359014 128.0631_49.0;129.0699_44.0;142.0779_94.9;143.0851_199.8;155.0856_109.9;157.1013_219.8;169.0999_94.9;170.1092_78.9;171.1158_73.9;179.0849_58.9;181.0989_119.9;183.1177_119.9;184.1227_59.9;185.0934_47.0;185.1326_119.9;192.0906_43.0;193.101_54.9;194.1078_50.9;195.1185_72.9;197.1324_109.9;198.1391_57.9;199.1495_88.9;206.1083_45.0;208.125_43.0;209.133_229.8;210.1402_71.9;211.1467_74.9;212.1507_46.0;220.1255_55.9;221.1319_46.0;223.1475_54.9;225.1264_40.0;225.165_69.9;227.1429_209.8;228.1483_67.9;235.1478_169.8;236.154_57.9;237.1628_50.9;239.143_42.0;249.1657_81.9;253.1568_119.9;270.1821_52.9;284.1994_54.9;293.2275_50.0;296.2036_47.0;318.2291_72.9;334.2575_42.0;336.2407_259.7 48 70 733 733_CNP0306410 0.8365956915892282 0.7780040870997679 InChI=1S/C19H33N3O3/c1-25-12-11-21-9-8-16-14-22(10-7-15(16)13-18(21)23)19(24)20-17-5-3-2-4-6-17/h15-17H,2-14H2,1H3,(H,20,24) 1406.0;1363.0;796.0;696.0;796.0;796.0;696.0;796.0;1056.0;1256.0;1156.0;696.0;696.0;796.0;1158.0;958.0;653.0;653.0;753.0;1115.0;1015.0;915.0;653.0;653.0;753.0;1506.0;865.0;765.0;665.0;610.0;765.0;1173.0;1073.0;973.0;1366.0;305.0;1266.0;1366.0;1073.0;973.0;973.0;973.0;1213.0;753.0;713.0;405.0;1549.0;696.0;460.0;360.0;360.0 2 81.0696:[C][C][C][C]([C])[C];95.0857:[C][C][C]([C])[C][C][C];128.0631:[C]([C]N([C])C([C])=O)O[C];129.0699:[C]([C]N([C])C([C])=O)O[C];131.0838:[C]([C]N([C])C([C])=O)O[C];142.0779:[C]([C])N([C][C]O[C])C([C])=O;143.0851:[C]([C])N([C][C]O[C])C([C])=O;145.1017:[C]([C])N([C][C]O[C])C([C])=O;155.0856:[C]1[C][C][C][C]C(N1[C][C][O])=O;157.1013:[C]1[C][C][C][C]C(N1[C][C][O])=O;163.1123:[C]1[C][C][C][C]([C]1)N=[C]N([C][C])[C];169.0999:[C]1[C][C][C][C]C(N1[C][C]O[C])=O;170.1092:[C]1[C][C][C][C]C(N1[C][C]O[C])=O;171.1158:[C]1[C][C][C][C]C(N1[C][C]O[C])=O;179.0849:[C]1[C][C]([C][C]=O)[C]([C])[C]N1C(=[N])[O];181.0989:[C]1[C][C]([C][C]=O)[C]([C])[C]N1C(=[N])[O];183.1177:[C]1[C][C]([C])[C][C]C(N1[C][C]O[C])=O;184.1227:[C]1[C][C]([C])[C][C]C(N1[C][C]O[C])=O;185.1326:[C]1[C][C]([C])[C][C]C(N1[C][C]O[C])=O;193.101:[C][C][C]1[C]N([C][C][C]1[C][C]=O)C(=[N])[O];194.1078:[C][C][C]1[C]N([C][C][C]1[C][C]=O)C(=[N])[O];195.1185:[C][C][C]1[C]N([C][C][C]1[C][C]=O)C(=[N])[O];197.1324:[C]1[C][C]([C])[C]([C])[C]C(N1[C][C]O[C])=O;198.1391:[C]1[C][C]([C])[C]([C])[C]C(N1[C][C]O[C])=O;199.1495:[C]1[C][C]([C])[C]([C])[C]C(N1[C][C]O[C])=O;206.1083:[C][C][C]1[C]N([C][C][C]1[C][C]=O)C(=N[C])[O];208.125:[C]1[C][C]2[C][N][C][C][C]2[C]C(N1[C][C][O])=O;209.133:[C]1[C][C]2[C][N][C][C][C]2[C]C(N1[C][C][O])=O;210.1402:[C]1[C][C]2[C][N][C][C][C]2[C]C(N1[C][C][O])=O;211.1467:[C]1[C][C]([C])[C]([C][C])[C]C(N1[C][C]O[C])=O;212.1507:[C]1[C][C]2[C][N][C][C][C]2[C]C(N1[C][C][O])=O;220.1255:[C]1[C][C]2[C]N([C][C][C]2[C]C(N1[C][C])=O)[C][O];221.1319:[C]1[C][C]2[C]N([C][C][C]2[C]C(N1[C][C])=O)[C][O];223.1475:[C]1[C][C]2[C]N([C][C][C]2[C]C(N1[C][C])=O)[C][O];225.1264:[C]1[C][C]([C][N][C][O])[C][C]C(N1[C][C]O[C])=O;225.165:[C]1[C][C]2[C][N][C][C][C]2[C]C(N1[C][C]O[C])=O;227.1429:[C]1[C][C]([C][N][C][O])[C][C]C(N1[C][C]O[C])=O;228.1483:[C]1[C][C]([C][N][C][O])[C][C]C(N1[C][C]O[C])=O;235.1478:[C]1[C][C]2[C]N([C][C][C]2[C]C(N1[C][C]O[C])=O)[C];236.154:[C]1[C][C]2[C]N([C][C][C]2[C]C(N1[C][C]O[C])=O)[C];237.1628:[C]1[C][C]2[C]N([C][C][C]2[C]C(N1[C][C]O[C])=O)[C];239.143:[C]1[C][C]2[C]N([C][C][C]2[C]C(N1[C][C][O])=O)[C][O];244.17:[C]1[C][C][C][C]([C]1)N=[C]N2[C][C][C]([C][C]=O)[C]([C])[C]2;249.1657:[C]1[C][C][C][C]([C]1)N=C(N2[C][C][C]([C][C]=O)[C][C]2)[O];253.1568:[C]1[C][C]2[C]N([C][C][C]2[C]C(N1[C][C]O[C])=O)[C][O];270.1821:[C]1[C][C]2[C]N([C][C][C]2[C]C(N1[C][C]O[C])=O)C(=[N])[O];284.1994:[C]1[C][C]([C][N]C(=N[C]([C])[C])[O])[C][C]C(N1[C][C]O[C])=O;296.2036:[C]1[C][C]2[C]N([C][C][C]2[C]C(N1[C][C]O[C])=O)C(=N[C][C])[O];318.2291:[C]1[C][C][C][C]([C]1)N=C(N2[C][C][C]3[C]C(N([C][C][C]3[C]2)[C][C])=O)[O];334.2575:[C]1[C][C][C][C]([C]1)N=[C]N2[C][C][C]3[C]C(N([C][C][C]3[C]2)[C][C]O[C])=O;336.2407:[C]1[C][C][C][C]([C]1)N=C(N2[C][C][C]3[C]C(N([C][C][C]3[C]2)[C][C][O])=O)[O] 351.252191916 CNP0158327 C19H33N3O3 81.0696:[C6H10-H]+;95.0857:[C7H12-H]+;128.0631:[C6H11NO2-H]+;129.0699:[C6H11NO2]+;131.0838:[C6H11NO2+H]+H+;142.0779:[C7H13NO2-H]+;143.0851:[C7H13NO2]+;145.1017:[C7H13NO2+H]+H+;155.0856:[C8H12NO2]+H+;157.1013:[C8H12NO2+2H]+H+;163.1123:[C10H16N2-H]+;169.0999:[C9H15NO2]+;170.1092:[C9H15NO2]+H+;171.1158:[C9H15NO2+H]+H+;179.0849:[C9H13N2O2-2H]+;181.0989:[C9H13N2O2]+;183.1177:[C10H17NO2]+;184.1227:[C10H17NO2]+H+;185.1326:[C10H17NO2+H]+H+;193.101:[C10H15N2O2-2H]+;194.1078:[C10H15N2O2-H]+;195.1185:[C10H15N2O2]+;197.1324:[C11H19NO2]+;198.1391:[C11H19NO2]+H+;199.1495:[C11H19NO2+H]+H+;206.1083:[C11H16N2O2-2H]+;208.125:[C11H18N2O2-2H]+;209.133:[C11H18N2O2-H]+;210.1402:[C11H18N2O2]+;211.1467:[C12H21NO2]+;212.1507:[C11H18N2O2+H]+H+;220.1255:[C12H18N2O2-2H]+;221.1319:[C12H18N2O2-H]+;223.1475:[C12H18N2O2]+H+;225.1264:[C11H18N2O3-H]+;225.165:[C12H21N2O2]+;227.1429:[C11H18N2O3]+H+;228.1483:[C11H18N2O3+H]+H+;235.1478:[C13H20N2O2-H]+;236.154:[C13H20N2O2]+;237.1628:[C13H20N2O2]+H+;239.143:[C12H19N2O3]+;244.17:[C15H22N2O-2H]+;249.1657:[C14H22N2O2-H]+;253.1568:[C13H22N2O3-H]+;270.1821:[C13H22N3O3+H]+H+;284.1994:[C14H23N3O3+2H]+H+;296.2036:[C15H25N3O3]+H+;318.2291:[C18H29N3O2-H]+;334.2575:[C19H31N3O2]+H+;336.2407:[C18H30N3O3]+ UHFFFAOYSA HUXARUHYHXYGNS 833.3200203410563 81.0696_84.9;95.0857_109.9;128.0631_49.0;129.0699_44.0;131.0838_67.9;142.0779_94.9;143.0851_199.8;145.1017_41.0;155.0856_109.9;157.1013_219.8;163.1123_59.9;169.0999_94.9;170.1092_78.9;171.1158_73.9;179.0849_58.9;181.0989_119.9;183.1177_119.9;184.1227_59.9;185.1326_119.9;193.101_54.9;194.1078_50.9;195.1185_72.9;197.1324_109.9;198.1391_57.9;199.1495_88.9;206.1083_45.0;208.125_43.0;209.133_229.8;210.1402_71.9;211.1467_74.9;212.1507_46.0;220.1255_55.9;221.1319_46.0;223.1475_54.9;225.1264_40.0;225.165_69.9;227.1429_209.8;228.1483_67.9;235.1478_169.8;236.154_57.9;237.1628_50.9;239.143_42.0;244.17_83.9;249.1657_81.9;253.1568_119.9;270.1821_52.9;284.1994_54.9;296.2036_47.0;318.2291_72.9;334.2575_42.0;336.2407_259.7 51 70 733 733_CNP0158327 0.8186418503586786 0.7699049325343237 InChI=1S/C19H33N3O3/c1-3-18(24)17-9-6-8-16-14-19(25)20-10-4-5-11-21(15(2)23)12-7-13-22(16)17/h6,8,16-18,24H,3-5,7,9-14H2,1-2H3,(H,20,25) 1277.0;1213.0;1013.0;1113.0;1001.0;1101.0;1814.0;753.0;653.0;753.0;653.0;653.0;1506.0;1521.0;1158.0;958.0;796.0;696.0;696.0;1201.0;1101.0;710.0;610.0;653.0;653.0;1058.0;753.0;653.0;653.0;653.0;1466.0;1158.0;753.0;653.0;1158.0;1058.0;710.0;1814.0;1814.0;1201.0;1266.0;1306.0;1421.0;1144.0;710.0;610.0;1378.0;708.0;360.0;348.0 2 81.0696:[C]([C])[C][C][C][C];91.0543:[C]([C])[C][C][C][C]=[C];93.0701:[C]([C])[C][C][C][C]=[C];95.0857:[C]([C])[C][C][C][C]=[C];142.0779:[C]([C][C]N=[C][O])[C][N][C]=O;143.0851:[C]([C][C]N=[C][O])[C][N][C]=O;145.1017:[C]([C])[C]([C][N][C][C][C][O])[O];155.0856:[C]([C][C]N=[C][O])[C][N]C([C])=O;157.1013:[C]([C][C]N=[C][O])[C][N]C([C])=O;169.0999:[C]([C][C]N=C([C])[O])[C][N]C([C])=O;170.1092:[C]([C][C]N=C([C])[O])[C][N]C([C])=O;171.1158:[C]([C][C]N=C([C])[O])[C][N]C([C])=O;173.1312:[C]([C])[C]([C]([C])[N][C][C]C(=[N])[O])[O];175.1111:[C]([C])[C][C]1[C][C]=[C][C]([C][C][O])N1[C];179.0849:[C]1=[C][C][C]([C]([C])[O])[N][C]1[C]C(=[N])[O];181.0989:[C]1=[C][C][C]([C]([C])[O])[N][C]1[C]C(=[N])[O];183.1177:[C]([C][C]N=C([C])[O])[C]N([C])C([C])=O;184.1227:[C]([C][C]N=C([C])[O])[C]N([C])C([C])=O;185.1326:[C]([C][C]N=C([C])[O])[C]N([C])C([C])=O;193.101:[C]1=[C][C][C]([C]([C])[O])[N][C]1[C]C(=N[C])[O];194.1078:[C]1=[C][C][C]([C]([C])[O])[N][C]1[C]C(=N[C])[O];195.1185:[C]([C])[C]([C]1[C][C]=[C][C]([C]C(=[N])[O])[N]1)[O];197.1324:[C]([C])[C]([C]1[C][C]=[C][C]([C]C(=[N])[O])[N]1)[O];198.1391:[C]([C][C]N=[C][O])[C]N([C][C][C])C([C])=O;199.1495:[C]([C][C]N=[C][O])[C]N([C][C][C])C([C])=O;208.125:[C]1=[C][C][C]([C][O])N([C][C][C])[C]1[C]C(=[N])[O];209.133:[C]([C])[C]([C]1[C][C]=[C][C]([C]C(=N[C])[O])[N]1)[O];210.1402:[C]([C])[C]([C]1[C][C]=[C][C]([C]C(=N[C])[O])[N]1)[O];211.1467:[C]([C])[C]([C]1[C][C]=[C][C]([C]C(=N[C])[O])[N]1)[O];212.1507:[C]([C][C]N=C([C])[O])[C]N([C][C][C])C([C])=O;220.1255:[C]1=[C][C][C]N([C][C][C][N]C([C])=O)[C]1[C][C][O];221.1319:[C]1=[C][C][C]([C]([C])[O])N([C][C][C])[C]1[C]C(=[N])[O];223.1475:[C]([C])[C]([C]1[C][C]=[C][C]([C]C(=N[C][C])[O])[N]1)[O];225.165:[C]([C])[C]([C]1[C][C]=[C][C]([C]C(=N[C][C])[O])[N]1)[O];235.1478:[C]([C][C]N=C([C][C]1[C]=[C][C][C]([C]([C])[O])[N]1)[O])[C];236.154:[C]([C][C]N=C([C][C]1[C]=[C][C][C]([C]([C])[O])[N]1)[O])[C];237.1628:[C]([C])[C]([C]1[C][C]=[C][C]([C]C(=[N])[O])N1[C][C][C])[O];239.143:[C]([C])[C]([C]N([C][C][C][N]C([C])=O)[C][C][C][O])[O];244.17:[C]([C])[C]([C]N([C][C][C][N]C([C])=O)[C][C][C][O])[O];249.1657:[C]1=[C][C][C]([C]([C])[O])N([C][C][C])[C]1[C]C(=N[C][C])[O];253.1568:[C]1=[C][C][C]([C][O])N([C][C][C][N]C([C])=O)[C]1[C][C][O];270.1821:[C]([C])[C]([C]([C])N([C][C][C][N]C([C])=O)[C][C]C(=[N])[O])[O];275.1818:[C]([C])[C][C]1[C][C]=[C][C]([C][C][O])N1[C][C][C]N([C])C([C])=O;284.1994:[C]1[C][C]N=C([C][C]N([C][C][C]N([C]1)C([C])=O)[C][C][O])[O];293.2275:[C]([C])[C]([C]1[C][C]=[C][C]([C]C(=N[C][C][C][C])[O])N1[C][C][C])[O];296.2036:[C]([C])[C]([C]1[C][C]=[C][C]([C]C(=[N])[O])N1[C][C][C][N]C([C])=O)[O];317.2276:[C]([C])[C][C]1[C][C]=[C][C]([C][C][O])N1[C][C][C]N([C][C][C][C])C([C])=O;318.2291:[C]1[C][C]N=C([C][C]2[C]=[C][C][C]([C][C])N2[C][C][C]N([C]1)C([C])=O)[O];334.2575:[C]([C])[C][C]1[C][C]=[C][C]2[C]C(=N[C][C][C][C]N([C][C][C]N21)C([C])=O)[O];336.2407:[C]1[C][C]N=C([C][C]2[C]=[C][C][C]([C]([C])[O])N2[C][C][C]N([C]1)C([C])=O)[O] 351.252191916 CNP0080267 C19H33N3O3 81.0696:[C6H9]+;91.0543:[C7H9-2H]+;93.0701:[C7H9]+;95.0857:[C7H9+H]+H+;142.0779:[C6H9N2O2]+H+;143.0851:[C6H9N2O2+H]+H+;145.1017:[C7H12NO2+2H]+H+;155.0856:[C7H12N2O2-H]+;157.1013:[C7H12N2O2]+H+;169.0999:[C8H14N2O2-H]+;170.1092:[C8H14N2O2]+;171.1158:[C8H14N2O2]+H+;173.1312:[C8H14N2O2+2H]+H+;175.1111:[C11H15NO-2H]+;179.0849:[C9H13N2O2-2H]+;181.0989:[C9H13N2O2]+;183.1177:[C9H16N2O2-H]+;184.1227:[C9H16N2O2]+;185.1326:[C9H16N2O2]+H+;193.101:[C10H15N2O2-2H]+;194.1078:[C10H15N2O2-H]+;195.1185:[C10H16N2O2-H]+;197.1324:[C10H16N2O2]+H+;198.1391:[C10H18N2O2]+;199.1495:[C10H18N2O2]+H+;208.125:[C11H17N2O2-H]+;209.133:[C11H18N2O2-H]+;210.1402:[C11H18N2O2]+;211.1467:[C11H18N2O2]+H+;212.1507:[C11H20N2O2]+;220.1255:[C12H18N2O2-2H]+;221.1319:[C12H19N2O2-2H]+;223.1475:[C12H20N2O2-H]+;225.165:[C12H20N2O2]+H+;235.1478:[C13H21N2O2-2H]+;236.154:[C13H21N2O2-H]+;237.1628:[C13H22N2O2-H]+;239.143:[C12H21N2O3-2H]+;244.17:[C12H21N2O3+2H]+H+;249.1657:[C14H23N2O2-2H]+;253.1568:[C13H20N2O3]+H+;270.1821:[C13H23N3O3]+H+;275.1818:[C16H24N2O2-H]+;284.1994:[C14H24N3O3+H]+H+;293.2275:[C17H30N2O2-H]+;296.2036:[C15H25N3O3]+H+;317.2276:[C19H30N2O2-H]+;318.2291:[C18H28N3O2]+;334.2575:[C19H31N3O2]+H+;336.2407:[C18H30N3O3]+ UHFFFAOYSA UZWUTVIUCRMZKJ 824.645017524065 81.0696_84.9;91.0543_57.9;93.0701_97.9;95.0857_109.9;142.0779_94.9;143.0851_199.8;145.1017_41.0;155.0856_109.9;157.1013_219.8;169.0999_94.9;170.1092_78.9;171.1158_73.9;173.1312_41.0;175.1111_47.0;179.0849_58.9;181.0989_119.9;183.1177_119.9;184.1227_59.9;185.1326_119.9;193.101_54.9;194.1078_50.9;195.1185_72.9;197.1324_109.9;198.1391_57.9;199.1495_88.9;208.125_43.0;209.133_229.8;210.1402_71.9;211.1467_74.9;212.1507_46.0;220.1255_55.9;221.1319_46.0;223.1475_54.9;225.165_69.9;235.1478_169.8;236.154_57.9;237.1628_50.9;239.143_42.0;244.17_83.9;249.1657_81.9;253.1568_119.9;270.1821_52.9;275.1818_43.0;284.1994_54.9;293.2275_50.0;296.2036_47.0;317.2276_239.8;318.2291_72.9;334.2575_42.0;336.2407_259.7 50 70 733 733_CNP0080267 0.8103008998978907 0.7686547996241894 InChI=1S/C24H33NO/c1-4-23(3)19-24(15-17-26-23,22-12-10-20(2)11-13-22)14-16-25-18-21-8-6-5-7-9-21/h5-13,25H,4,14-19H2,1-3H3 348.0;708.0;1324.0;305.0;1268.0;405.0;820.0;448.0;348.0;1144.0;1144.0;1201.0;1001.0;1101.0;1201.0;1001.0;1201.0;1256.0;1156.0;2120.0;1213.0;1013.0;1013.0;1920.0;1256.0;1920.0;1920.0;1213.0;2120.0;2020.0;1920.0;1920.0;1920.0;1144.0;1044.0;2032.0;853.0;1144.0;796.0;696.0;2132.0;405.0;2032.0;1572.0;1324.0;1056.0 2 77.0395:[c]1[c][c][c][c][c]1;81.0696:[c][c]c([C])[c][c];91.0543:[c]1[c][c][c]c([c]1)[C];93.0701:[c]1[c][c][c]c([c]1)[C];105.0702:[c]1[c]c([C])[c][c]c1[C];119.0854:[c]1[c]c([C])[c][c]c1[C][C];129.0699:[c]1[c]c([C])[c][c]c1[C][C][C];131.0838:[c]1[c]c([C])[c][c]c1[C][C][C];133.102:[c]1[c]c([C])[c][c]c1[C][C][C];143.0851:[c]1[c]c([C])[c][c]c1[C]([C][C])[C];145.1017:[c]1[c]c([C])[c][c]c1[C]([C][C])[C];157.1013:[c]1[c]c([C])[c][c]c1C([C][C])([C])[C];159.0801:[c]1[c]c([C])[c][c]c1[C]([C])[C][C][O];163.1123:[c]1[c]c([C])[c][c]c1[C]([C])[C][C][O];169.0999:[c]1[c][c][c]c([c]1)[C][N][C][C][C][c][c];171.1158:[c]1[c]c([C])[c][c]c1C([C][C])([C][C])[C];173.1312:[c]1[c]c([C])[c][c]c1C([C][C])([C][C])[C];175.1111:[c]1[c]c([C])[c][c]c1[C]([C][C])[C][C][O];184.1227:[c]1[c][c][c]c([c]1)[C][N][C][C][C]c([c])[c];185.1326:[C]([C])[C]([C])[C][C]([C])c1[c][c]c([C])[c][c]1;197.1324:[c]1[c][c][c]c([c]1)[C][N][C][C][C]c([c])[c][c];198.1391:[c]([c])[c][C][N][C][C][C]c1[c][c]c([C])[c][c]1;199.1495:[C]([C])[C]([C])[C][C]([C][C])c1[c][c]c([C])[c][c]1;208.125:[c]1[c][c][c]c([c]1)[C][N][C][C][C]c([c][c])[c][c];209.133:[c]1[c][c][c]c([c]1)[C][N][C][C][C]c([c][c])[c][c];210.1402:[c]1[c][c][c]c([c]1)[C][N][C][C][C]c([c][c])[c][c];211.1467:[c]([c])c([c])[C][N][C][C][C]c1[c][c]c([C])[c][c]1;212.1507:[c]([c])c([c])[C][N][C][C][C]c1[c][c]c([C])[c][c]1;221.1319:[c]1[c][c][c]c([c]1)[C][N][C][C][C]c2[c][c][c][c][c]2;223.1475:[c]1[c][c][c]c([c]1)[C][N][C][C][C]c2[c][c][c][c][c]2;227.1429:[c]1[c][c][c]c([c]1)[C][N][C][C][C]([C][C][O])c([c])[c];228.1483:[c]1[c]c([C])[c][c]c1C2([C][C])[C][C]OC([C])([C])[C]2;235.1478:[c]1[c][c][c]c([c]1)[C][N][C][C][C]([C])c2[c][c][c][c][c]2;236.154:[c]1[c][c][c]c([c]1)[C][N][C][C][C]c2[c][c]c([C])[c][c]2;237.1628:[c]1[c][c][c]c([c]1)[C][N][C][C][C]c2[c][c]c([C])[c][c]2;239.143:[c]1[c][c][c]c([c]1)[C][N][C][C][C]([C][C][O])c([c])[c][c];244.17:[C]([C])C1([C])[C]C([C][C])([C][C]O1)c2[c][c]c([C])[c][c]2;253.1568:[c]1[c][c][c]c([c]1)[C][N][C][C][C]([C][C][O])c([c][c])[c][c];270.1821:[c]1[c][c][c]c([c]1)[C][N][C][C]C2([C][C]OC([C])([C])[C]2)[c][c];284.1994:[C]([C])C1([C])[C]C([C][C][N][C]c2[c][c][c][c][c]2)([C][C]O1)[c][c];293.2275:[c]1[c][c][c]c([c]1)[C][N][C][C][C]([C][C]([C])[C])c2[c][c]c([C])[c][c]2;296.2036:[c]1[c][c][c]c([c]1)[C][N][C][C]C([C][C][O])([C])c2[c][c]c([C])[c][c]2;318.2291:[c]1[c][c][c]c([c]1)[C][N][C][C]C([C][C])([C][C]([C])[C])c2[c][c]c([C])[c][c]2;334.2575:[C]([C])[C]([C])[C]C([C][C][N][C]c1[c][c][c][c][c]1)([C][C])c2[c][c]c([C])[c][c]2;335.2368:[c]1[c][c][c]c([c]1)[C][N][C][C]C2([C][C]OC([C])([C])[C]2)c3[c][c]c([C])[c][c]3;336.2407:[c]1[c][c][c]c([c]1)[C][N][C][C]C2([C][C]OC([C])([C])[C]2)c3[c][c]c([C])[c][c]3 351.256214676 CNP0338901 C24H33NO 77.0395:[C6H5]+;81.0696:[C6H7+H]+H+;91.0543:[C7H7]+;93.0701:[C7H7+H]+H+;105.0702:[C8H7+H]+H+;119.0854:[C9H9+H]+H+;129.0699:[C10H11-2H]+;131.0838:[C10H11]+;133.102:[C10H11+H]+H+;143.0851:[C11H13-2H]+;145.1017:[C11H13]+;157.1013:[C12H15-2H]+;159.0801:[C11H13O-2H]+;163.1123:[C11H13O+H]+H+;169.0999:[C12H13N-2H]+;171.1158:[C13H17-2H]+;173.1312:[C13H17]+;175.1111:[C12H15O]+;184.1227:[C13H14N]+;185.1326:[C14H19-2H]+;197.1324:[C14H15N]+;198.1391:[C14H16N]+;199.1495:[C15H21-2H]+;208.125:[C15H16N-2H]+;209.133:[C15H16N-H]+;210.1402:[C15H16N]+;211.1467:[C15H17N]+;212.1507:[C15H17N]+H+;221.1319:[C16H16N-H]+;223.1475:[C16H16N]+H+;227.1429:[C15H18NO-H]+;228.1483:[C16H22O-2H]+;235.1478:[C17H18N-H]+;236.154:[C17H19N-H]+;237.1628:[C17H19N]+;239.143:[C16H19NO-2H]+;244.17:[C17H25O-H]+;253.1568:[C17H20NO-H]+;270.1821:[C18H24NO]+;284.1994:[C19H27NO-H]+;293.2275:[C21H26N]+H+;296.2036:[C20H25NO]+H+;318.2291:[C23H30N-2H]+;334.2575:[C24H33N-H]+;335.2368:[C23H30NO-H]+;336.2407:[C23H30NO]+ UHFFFAOYSA ZIRNGNXKDWRMQW 823.3060004168598 77.0395_44.0;81.0696_84.9;91.0543_57.9;93.0701_97.9;105.0702_129.9;119.0854_149.9;129.0699_44.0;131.0838_67.9;133.102_42.0;143.0851_199.8;145.1017_41.0;157.1013_219.8;159.0801_40.0;163.1123_59.9;169.0999_94.9;171.1158_73.9;173.1312_41.0;175.1111_47.0;184.1227_59.9;185.1326_119.9;197.1324_109.9;198.1391_57.9;199.1495_88.9;208.125_43.0;209.133_229.8;210.1402_71.9;211.1467_74.9;212.1507_46.0;221.1319_46.0;223.1475_54.9;227.1429_209.8;228.1483_67.9;235.1478_169.8;236.154_57.9;237.1628_50.9;239.143_42.0;244.17_83.9;253.1568_119.9;270.1821_52.9;284.1994_54.9;293.2275_50.0;296.2036_47.0;318.2291_72.9;334.2575_42.0;335.2368_999.0;336.2407_259.7 46 70 733 733_CNP0338901 0.8125032340451495 0.7645647287009882 InChI=1S/C24H33NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-21-20-24(26)22-18-15-16-19-23(22)25-21/h6-7,9-10,15-16,18-20H,2-5,8,11-14,17H2,1H3,(H,25,26) 448.0;653.0;696.0;1291.0;1596.0;843.0;796.0;448.0;696.0;348.0;796.0;1201.0;796.0;1044.0;1201.0;348.0;1001.0;1191.0;1091.0;1044.0;1365.0;1091.0;448.0;1091.0;1191.0;1091.0;1555.0;1244.0;1144.0;1044.0;1191.0;958.0;612.0;612.0;1291.0;1191.0;448.0;1101.0;448.0;1508.0;1508.0;1091.0 2 77.0395:[c]1[c][c][c][c][c]1;81.0696:[C]([C])=[C][C][C]=[C];91.0543:[c]1[c][c]c([c][c]1)[c];93.0701:[C]([C])[C]=[C][C][C]=[C];95.0857:[C]([C])[C]=[C][C][C]=[C];107.0863:[C]([C])[C][C]=[C][C][C]=[C];119.0854:[C](=[C])[C][C][C][C][C][c][c];121.102:[C]([C])[C][C][C]=[C][C][C]=[C];131.0838:[c]1[c][c][c]c([c]1)nc([C])[c];133.102:[C]([C])=[C][C][C][C][C][C][c][c];159.0801:[c]1[c][c]c2c([c]1)nc([C])[c]c2=O;163.1123:[C]([C])=[C][C][C][C][C][C][c][c]c=O;169.0999:[C]([C])[C]c1[c][c]c2[c][c][c][c]c2n1;171.1158:[C]([C])[C]c1[c][c]c2[c][c][c][c]c2n1;173.1312:[C]([C])[C][C]c([c])nc1[c][c][c][c][c]1;175.1111:[C]([C])[C]=[C][C][C][C][C][C][c][c]c=O;184.1227:[C]([C])[C][C]c1[c][c]c2[c][c][c][c]c2n1;185.0934:[C]([C])[C]c1[c]c(c2[c][c][c][c]c2n1)=O;185.1326:[C]([C])[C][C]c1[c][c]c2[c][c][c][c]c2n1;197.1324:[C]([C])[C][C][C]c1[c][c]c2[c][c][c][c]c2n1;198.1391:[C]([C])[C][C][C]c1[c][c]c2[c][c][c][c]c2n1;209.133:[C]([C])[C][C][C][C]c1[c][c]c2[c][c][c][c]c2n1;210.1402:[C](=[C])[C][C][C][C][C]c([c])nc1[c][c][c][c][c]1;211.1467:[C](=[C])[C][C][C][C][C]c([c])nc1[c][c][c][c][c]1;212.1507:[C](=[C])[C][C][C][C][C]c([c])nc1[c][c][c][c][c]1;223.1475:[C](=[C])[C][C][C][C][C]c1[c][c]c2[c][c][c][c]c2n1;225.1264:[C](=[C])[C][C][C][C][C][c][c]c(c1[c][c][c][c][c]1)=O;227.1429:[C]([C])[C][C][C][C]c1[c]c(c2[c][c][c][c]c2n1)=O;228.1483:[C]([C])[C][C][C][C]c1[c]c(c2[c][c][c][c]c2n1)=O;236.154:[C]([C])=[C][C][C][C][C][C]c1[c][c]c2[c][c][c][c]c2n1;237.1628:[C]([C])=[C][C][C][C][C][C]c1[c][c]c2[c][c][c][c]c2n1;239.143:[C](=[C])[C][C][C][C][C]c1[c]c(c2[c][c][c][c]c2n1)=O;244.17:[C]([C])[C][C][C]=[C][C][C]=[C][C][C][C][C][C][c][c]c=O;253.1568:[C]([C])=[C][C][C][C][C][C]c1[c]c(c2[c][c][c][c]c2n1)=O;270.1821:[C](=[C])[C][C]=[C][C][C][C][C][C][c]nc1[c][c][c][c]c1c=O;284.1994:[C]([C])=[C][C][C]=[C][C][C][C][C][C][c]nc1[c][c][c][c]c1c=O;293.2275:[C]([C])[C]=[C][C][C]=[C][C][C][C][C][C]c1[c][c]c2[c][c][c][c]c2n1;296.2036:[C]([C])=[C][C][C]=[C][C][C][C][C][C]c1[c]c(c2[c][c][c][c]c2n1)=O;318.2291:[C]([C])[C][C][C]=[C][C][C]=[C][C][C][C][C][C]c1[c][c]c2[c][c][c][c]c2n1;334.2575:[C]([C])[C][C][C][C]=[C][C][C]=[C][C][C][C][C][C]c1[c][c]c2[c][c][c][c]c2n1;335.2368:[C]([C])[C][C][C]=[C][C][C]=[C][C][C][C][C][C]c1[c]c(c2[c][c][c][c]c2n1)=O;336.2407:[C]([C])[C][C][C]=[C][C][C]=[C][C][C][C][C][C]c1[c]c(c2[c][c][c][c]c2n1)=O 351.256214676 CNP0268038 C24H33NO 77.0395:[C6H4]+H+;81.0696:[C6H8]+H+;91.0543:[C7H4+2H]+H+;93.0701:[C7H10-H]+;95.0857:[C7H10]+H+;107.0863:[C8H12-H]+;119.0854:[C9H13-2H]+;121.102:[C9H14-H]+;131.0838:[C9H8N]+H+;133.102:[C10H15-2H]+;159.0801:[C10H8NO]+H+;163.1123:[C11H15O]+;169.0999:[C12H12N-H]+;171.1158:[C12H12N]+H+;173.1312:[C12H14N]+H+;175.1111:[C12H16O-H]+;184.1227:[C13H14N]+;185.0934:[C12H12NO-H]+;185.1326:[C13H14N]+H+;197.1324:[C14H16N-H]+;198.1391:[C14H16N]+;209.133:[C15H17N-2H]+;210.1402:[C15H18N-2H]+;211.1467:[C15H18N-H]+;212.1507:[C15H18N]+;223.1475:[C16H18N-H]+;225.1264:[C16H17O]+;227.1429:[C15H17NO]+;228.1483:[C15H17NO]+H+;236.154:[C17H20N-2H]+;237.1628:[C17H20N-H]+;239.143:[C16H18NO-H]+;244.17:[C17H25O-H]+;253.1568:[C17H20NO-H]+;270.1821:[C18H21NO+2H]+H+;284.1994:[C19H23NO+2H]+H+;293.2275:[C21H26N]+H+;296.2036:[C20H24NO+H]+H+;318.2291:[C23H30N-2H]+;334.2575:[C24H33N-H]+;335.2368:[C23H30NO-H]+;336.2407:[C23H30NO]+ UHFFFAOYSA YUVGUUFSLOQITK 818.9251262782368 77.0395_44.0;81.0696_84.9;91.0543_57.9;93.0701_97.9;95.0857_109.9;107.0863_76.9;119.0854_149.9;121.102_62.9;131.0838_67.9;133.102_42.0;159.0801_40.0;163.1123_59.9;169.0999_94.9;171.1158_73.9;173.1312_41.0;175.1111_47.0;184.1227_59.9;185.0934_47.0;185.1326_119.9;197.1324_109.9;198.1391_57.9;209.133_229.8;210.1402_71.9;211.1467_74.9;212.1507_46.0;223.1475_54.9;225.1264_40.0;227.1429_209.8;228.1483_67.9;236.154_57.9;237.1628_50.9;239.143_42.0;244.17_83.9;253.1568_119.9;270.1821_52.9;284.1994_54.9;293.2275_50.0;296.2036_47.0;318.2291_72.9;334.2575_42.0;335.2368_999.0;336.2407_259.7 42 70 733 733_CNP0268038 0.8016164187413604 0.720170673526777 InChI=1S/C24H33NO/c1-3-5-6-7-8-9-10-19-26-24-17-13-22(14-18-24)20-25-23-15-11-21(4-2)12-16-23/h11-18,20H,3-10,19H2,1-2H3 448.0;653.0;1224.0;653.0;853.0;448.0;1324.0;348.0;305.0;405.0;448.0;853.0;696.0;1324.0;1224.0;2648.0;653.0;708.0;808.0;1224.0;1572.0;1324.0;808.0;708.0;708.0;1224.0;1324.0;360.0;360.0;460.0;360.0;1572.0;1572.0;348.0;1572.0;348.0;1324.0;1224.0 2 77.0395:[c]1[c][c][c][c][c]1;81.0696:[C]([C])c([c])[c][c];91.0543:[c]1[c]c([C])[c][c][c]1;93.0701:[c]1[c]c([C])[c][c][c]1;95.0857:[C]([C])c([c][c])[c][c];105.0702:[C]([C])c1[c][c][c][c][c]1;107.0863:[C]([C])c1[c][c][c][c][c]1;131.0838:[C]([C])c1[c][c]c([c][c]1)N=[C];159.0801:[C]([C])[C]Oc1[c][c]c([c][c]1)[C]=[N];163.1123:[C]([C])[C][C][C]Oc1[c][c][c][c][c]1;169.0999:[C]([C])c1[c][c]c([c][c]1)N=[C]c([c])[c];171.1158:[C]([C])c1[c][c]c([c][c]1)N=[C]c([c])[c];173.1312:[C]([C])[c][c][c][c]N=[C]c([c][c])[c][c];175.1111:[C]([C])[C][C]Oc1[c][c]c([c][c]1)[C]=[N];179.0849:[c]1[c][c][c][c]c1N=[C]c2[c][c][c][c][c]2;181.0989:[c]1[c][c][c][c]c1N=[C]c2[c][c][c][c][c]2;184.1227:[C]([C])c1[c][c]c([c][c]1)N=[C]c([c])[c][c];185.0934:[c]1[c]c([c][c]c1O[C][C])[C]=Nc([c])[c];185.1326:[C]([C])c1[c][c]c([c][c]1)N=[C]c([c])[c][c];192.0906:[c]1[c]c([C])[c][c]c1N=[C]c2[c][c][c][c][c]2;193.101:[c]1[c]c([C])[c][c]c1N=[C]c2[c][c][c][c][c]2;194.1078:[c]1[c]c([C])[c][c]c1N=[C]c2[c][c][c][c][c]2;197.1324:[C]([C])c1[c][c]c([c][c]1)N=[C]c([c][c])[c][c];198.1391:[C]([C])c1[c][c]c([c][c]1)N=[C]c([c][c])[c][c];208.125:[C]([C])c1[c][c]c([c][c]1)N=[C]c2[c][c][c][c][c]2;209.133:[C]([C])c1[c][c]c([c][c]1)N=[C]c2[c][c][c][c][c]2;210.1402:[C]([C])c1[c][c]c([c][c]1)N=[C]c2[c][c][c][c][c]2;225.1264:[C]([C])c1[c][c]c([c][c]1)N=[C]c2[c][c]c([c][c]2)[O];227.1429:[C]([C])[C][C][C]Oc1[c][c]c([c][c]1)[C]=Nc([c])[c];228.1483:[C]([C])[C][C][C][C]Oc1[c][c]c([c][c]1)[C]=N[c][c];239.143:[C]([C])c1[c][c]c([c][c]1)N=[C]c2[c][c]c([c][c]2)O[C];244.17:[C]([C])[C][C][C][C][C][C]Oc1[c][c]c([c][c]1)[C]=N[c];253.1568:[C]([C])c1[c][c]c([c][c]1)N=[C]c2[c][c]c([c][c]2)O[C][C];270.1821:[C]([C])[C][C][C][C][C][C][C]Oc1[c][c]c([c][c]1)[C]=N[c][c];284.1994:[C]([C])[C][C][C][C][C][C][C]Oc1[c][c]c([c][c]1)[C]=Nc([c])[c];296.2036:[C]([C])c1[c][c]c([c][c]1)N=[C]c2[c][c]c([c][c]2)O[C][C][C][C][C];335.2368:[C]([C])c1[c][c]c([c][c]1)N=[C]c2[c][c]c([c][c]2)O[C][C][C][C][C][C][C][C];336.2407:[C]([C])c1[c][c]c([c][c]1)N=[C]c2[c][c]c([c][c]2)O[C][C][C][C][C][C][C][C] 351.256214676 CNP0022311 C24H33NO 77.0395:[C6H4]+H+;81.0696:[C6H8]+H+;91.0543:[C7H6]+H+;93.0701:[C7H6+2H]+H+;95.0857:[C7H9+H]+H+;105.0702:[C8H9]+;107.0863:[C8H9+H]+H+;131.0838:[C9H10N-H]+;159.0801:[C10H11NO-2H]+;163.1123:[C11H14O]+H+;169.0999:[C12H12N-H]+;171.1158:[C12H12N]+H+;173.1312:[C12H12N+2H]+H+;175.1111:[C11H13NO]+;179.0849:[C13H9N]+;181.0989:[C13H9N+H]+H+;184.1227:[C13H13N]+H+;185.0934:[C12H11NO]+;185.1326:[C13H13N+H]+H+;192.0906:[C14H11N-H]+;193.101:[C14H11N]+;194.1078:[C14H11N]+H+;197.1324:[C14H14N]+H+;198.1391:[C14H14N+H]+H+;208.125:[C15H14N]+;209.133:[C15H14N]+H+;210.1402:[C15H14N+H]+H+;225.1264:[C15H14NO]+H+;227.1429:[C15H17NO]+;228.1483:[C15H18NO]+;239.143:[C16H16NO]+H+;244.17:[C16H21NO]+H+;253.1568:[C17H18NO]+H+;270.1821:[C18H25NO-H]+;284.1994:[C19H26NO]+;296.2036:[C20H24NO+H]+H+;335.2368:[C23H30NO-H]+;336.2407:[C23H30NO]+ UHFFFAOYSA JSULNRYOPRWGFZ 771.374662759847 77.0395_44.0;81.0696_84.9;91.0543_57.9;93.0701_97.9;95.0857_109.9;105.0702_129.9;107.0863_76.9;131.0838_67.9;159.0801_40.0;163.1123_59.9;169.0999_94.9;171.1158_73.9;173.1312_41.0;175.1111_47.0;179.0849_58.9;181.0989_119.9;184.1227_59.9;185.0934_47.0;185.1326_119.9;192.0906_43.0;193.101_54.9;194.1078_50.9;197.1324_109.9;198.1391_57.9;208.125_43.0;209.133_229.8;210.1402_71.9;225.1264_40.0;227.1429_209.8;228.1483_67.9;239.143_42.0;244.17_83.9;253.1568_119.9;270.1821_52.9;284.1994_54.9;296.2036_47.0;335.2368_999.0;336.2407_259.7 38 70 733 733_CNP0022311 0.7888553863692335 0.7129762162015085 InChI=1S/C19H33N3O3/c1-2-15-14-22(19(24)16-3-4-16)7-5-17(15)13-18(23)20-6-8-21-9-11-25-12-10-21/h15-17H,2-14H2,1H3,(H,20,23) 653.0;1201.0;708.0;360.0;1158.0;348.0;1113.0;1013.0;1113.0;1101.0;1001.0;1101.0;1201.0;348.0;1366.0;448.0;348.0;448.0;1158.0;958.0;796.0;696.0;696.0;1161.0;1061.0;853.0;753.0;653.0;696.0;696.0;853.0;653.0;653.0;696.0;696.0;653.0;853.0;753.0;613.0;653.0;753.0;405.0;305.0;753.0;1144.0;896.0 2 81.0696:[C]([C])[C]([C])[C][C];95.0857:[C]([C])[C]([C])[C][C][C];128.0631:[C]([C]N=[C][O])[N][C][C][O];129.0699:[C]([C]N=[C][O])[N][C][C][O];131.0838:[C]([C]N=[C][O])[N][C][C][O];142.0779:[C]([C]N=[C][O])[N][C][C]O[C];143.0851:[C]([C]N=[C][O])[N][C][C]O[C];145.1017:[C]([C]N=[C][O])[N][C][C]O[C];155.0856:[C]([C]N=C([C])[O])[N][C][C]O[C];157.1013:[C]([C]N=[C][O])N1[C][C]O[C][C]1;169.0999:[C]1[C][C]1C([N][C][C][C][C][C][O])=O;170.1092:[C]([C]N=C([C])[O])N1[C][C]O[C][C]1;171.1158:[C]([C]N=C([C])[O])N1[C][C]O[C][C]1;173.1312:[C]([C]N=C([C])[O])N1[C][C]O[C][C]1;179.0849:[C]1[C][C]1C([N][C][C][C][C]C(=[N])[O])=O;181.0989:[C]1[C][C]1C([N][C][C][C][C]C(=[N])[O])=O;183.1177:[C]([C]N=C([C][C])[O])N1[C][C]O[C][C]1;184.1227:[C]([C]N=C([C][C])[O])N1[C][C]O[C][C]1;185.1326:[C]([C]N=C([C][C])[O])N1[C][C]O[C][C]1;192.0906:[C]1[C][C]1C(N2[C][C][C]([C][C][O])[C][C]2)=O;193.101:[C]1[C][C]1C(N2[C][C][C]([C][C][O])[C][C]2)=O;194.1078:[C]([C])[C]1[C]N([C][C][C]1[C]C(=[N])[O])[C]=O;195.1185:[C]([C])[C]1[C]N([C][C][C]1[C]C(=[N])[O])[C]=O;197.1324:[C]([C])[C]1[C]N([C][C][C]1[C]C(=[N])[O])[C]=O;198.1391:[C]([C]N=C([C][C][C])[O])N1[C][C]O[C][C]1;199.1495:[C]([C]N=C([C][C][C])[O])N1[C][C]O[C][C]1;206.1083:[C]1[C][C]1C(N2[C][C][C]([C]C(=[N])[O])[C][C]2)=O;208.125:[C]1[C][C]1C(N2[C][C][C]([C]C(=[N])[O])[C][C]2)=O;209.133:[C]1[C][C]1C(N2[C][C][C]([C]C(=[N])[O])[C][C]2)=O;210.1402:[C]([C])[C]1[C]N([C][C][C]1[C]C(=N[C])[O])[C]=O;211.1467:[C]([C])[C]1[C]N([C][C][C]1[C]C(=N[C])[O])[C]=O;212.1507:[C][C][C][C]C(=N[C][C]N1[C][C]O[C][C]1)[O];220.1255:[C]1[C][C]1C(N2[C][C][C]([C]C(=[N])[O])[C]([C])[C]2)=O;221.1319:[C]1[C][C]1C(N2[C][C][C]([C]C(=[N])[O])[C]([C])[C]2)=O;223.1475:[C]([C])[C]1[C]N([C][C][C]1[C][C][O])C([C]2[C][C]2)=O;225.165:[C]([C])[C]1[C]N([C][C][C]1[C]C(=N[C][C])[O])[C]=O;235.1478:[C]1[C][C]1C(N2[C][C][C]([C]C(=N[C][C])[O])[C][C]2)=O;236.154:[C]([C])[C]1[C]N([C][C][C]1[C]C(=[N])[O])C([C]2[C][C]2)=O;237.1628:[C]([C])[C]1[C]N([C][C][C]1[C]C(=[N])[O])C([C]2[C][C]2)=O;249.1657:[C]1[C][C]1C(N2[C][C][C]([C]C(=N[C][C])[O])[C]([C])[C]2)=O;270.1821:[C]([C][C][C]C(=N[C][C]N1[C][C]O[C][C]1)[O])N([C])[C]=O;284.1994:[C]1[C][C]([C]C(=N[C][C]N2[C][C]O[C][C]2)[O])[C][C]N1[C]=O;296.2036:[C]1[C][C]1C([N][C][C][C][C]C(=N[C][C]N2[C][C]O[C][C]2)[O])=O;318.2291:[C]1[C][C]1C(N2[C][C][C]([C][C]=N[C][C]N3[C][C]O[C][C]3)[C]([C])[C]2)=O;334.2575:[C]([C])[C]1[C]N([C][C][C]1[C][C]=N[C][C]N2[C][C]O[C][C]2)C([C]3[C][C]3)=O;336.2407:[C]1[C][C]1C(N2[C][C][C]([C]C(=N[C][C]N3[C][C]O[C][C]3)[O])[C]([C])[C]2)=O 351.252191916 CNP0023636 C19H33N3O3 81.0696:[C6H11-2H]+;95.0857:[C7H13-2H]+;128.0631:[C5H9N2O2-H]+;129.0699:[C5H9N2O2]+;131.0838:[C5H9N2O2+H]+H+;142.0779:[C6H11N2O2-H]+;143.0851:[C6H11N2O2]+;145.1017:[C6H11N2O2+H]+H+;155.0856:[C7H13N2O2-2H]+;157.1013:[C7H13N2O2]+;169.0999:[C9H13NO2+H]+H+;170.1092:[C8H15N2O2-H]+;171.1158:[C8H15N2O2]+;173.1312:[C8H15N2O2+H]+H+;179.0849:[C9H13N2O2-2H]+;181.0989:[C9H13N2O2]+;183.1177:[C9H16N2O2-H]+;184.1227:[C9H16N2O2]+;185.1326:[C9H16N2O2]+H+;192.0906:[C11H16NO2-2H]+;193.101:[C11H16NO2-H]+;194.1078:[C10H16N2O2-2H]+;195.1185:[C10H16N2O2-H]+;197.1324:[C10H16N2O2]+H+;198.1391:[C10H18N2O2]+;199.1495:[C10H18N2O2]+H+;206.1083:[C11H16N2O2-2H]+;208.125:[C11H16N2O2]+;209.133:[C11H16N2O2]+H+;210.1402:[C11H18N2O2]+;211.1467:[C11H18N2O2]+H+;212.1507:[C11H20N2O2]+;220.1255:[C12H18N2O2-2H]+;221.1319:[C12H18N2O2-H]+;223.1475:[C13H21NO2]+;225.165:[C12H20N2O2]+H+;235.1478:[C13H20N2O2-H]+;236.154:[C13H21N2O2-H]+;237.1628:[C13H21N2O2]+;249.1657:[C14H22N2O2-H]+;270.1821:[C13H22N3O3+H]+H+;284.1994:[C14H23N3O3+2H]+H+;296.2036:[C15H25N3O3]+H+;318.2291:[C18H28N3O2]+;334.2575:[C19H31N3O2]+H+;336.2407:[C18H30N3O3]+ UHFFFAOYSA ZPNADGFGOKCXRK 763.6686809738326 81.0696_84.9;95.0857_109.9;128.0631_49.0;129.0699_44.0;131.0838_67.9;142.0779_94.9;143.0851_199.8;145.1017_41.0;155.0856_109.9;157.1013_219.8;169.0999_94.9;170.1092_78.9;171.1158_73.9;173.1312_41.0;179.0849_58.9;181.0989_119.9;183.1177_119.9;184.1227_59.9;185.1326_119.9;192.0906_43.0;193.101_54.9;194.1078_50.9;195.1185_72.9;197.1324_109.9;198.1391_57.9;199.1495_88.9;206.1083_45.0;208.125_43.0;209.133_229.8;210.1402_71.9;211.1467_74.9;212.1507_46.0;220.1255_55.9;221.1319_46.0;223.1475_54.9;225.165_69.9;235.1478_169.8;236.154_57.9;237.1628_50.9;249.1657_81.9;270.1821_52.9;284.1994_54.9;296.2036_47.0;318.2291_72.9;334.2575_42.0;336.2407_259.7 46 70 733 733_CNP0023636 0.7916092261975743 0.7058115008917455 InChI=1S/C24H33NO/c1-19(20-10-6-4-7-11-20)25-16-14-23(21-12-8-5-9-13-21)22-15-17-26-24(2,3)18-22/h4-13,19,22-23,25H,14-18H2,1-3H3 348.0;708.0;1256.0;653.0;1268.0;820.0;853.0;448.0;1268.0;348.0;305.0;405.0;653.0;853.0;1201.0;853.0;1101.0;1201.0;1001.0;1201.0;1256.0;1156.0;1213.0;1013.0;1013.0;1772.0;1213.0;1772.0;1672.0;1213.0;1772.0;1672.0;1572.0;896.0;696.0;2132.0;1144.0;1044.0;448.0;1256.0;1672.0;1572.0;708.0 2 77.0395:[c]1[c][c][c][c][c]1;81.0696:[C]([C])[C][C]([C])[C];91.0543:[c]1[c][c][c]c([c]1)[C];93.0701:[c]1[c][c][c]c([c]1)[C];95.0857:[C][C][C][C][C]([C])[C];105.0702:[c]1[c][c][c]c([c]1)[C][C];107.0863:[c]1[c][c][c]c([c]1)[C][C];119.0854:[c]1[c][c][c]c([c]1)[C][C][C];121.102:[c]1[c][c][c]c([c]1)[C][C][C];129.0699:[c]1[c][c][c]c([c]1)[C]([C][C])[C];131.0838:[c]1[c][c][c]c([c]1)[C][C][C][N];133.102:[c]1[c][c][c]c([c]1)[C]([C][C])[C];143.0851:[c]1[c][c][c]c([c]1)[C]([C][C])[C][C];145.1017:[c]1[c][c][c]c([c]1)[C]([C][C])[C][C];157.1013:[c]1[c][c][c]c([c]1)[C]([C][C])[C]([C])[C];159.0801:[c]1[c][c][c]c([c]1)[C]([C])[C][C][C][O];163.1123:[c]1[c][c][c]c([c]1)[C]([C])[C][C][C][O];171.1158:[c]1[c][c][c]c([c]1)[C]([C][C])[C]([C][C])[C];173.1312:[c]1[c][c][c]c([c]1)[C]([C][C])[C]([C][C])[C];175.1111:[c]1[c][c][c]c([c]1)[C]([C][C])[C][C][C][O];184.1227:[c]1[c][c][c]c([c]1)[C][C][C][N][C]([C])[c][c];185.1326:[c]1[c][c][c]c([c]1)[C]([C][C])[C][C][C]([C])[C];197.1324:[c]1[c][c][c]c([c]1)[C][C][C][N][C]([C])[c][c][c];198.1391:[c]1[c][c][c]c([c]1)[C][C][C][N][C]([C])[c][c][c];199.1495:[c]1[c][c][c]c([c]1)[C]([C][C])[C]([C])[C][C]([C])[C];210.1402:[c]1[c][c][c]c([c]1)[C][C][C][N][C]([C])c([c][c])[c];211.1467:[c]1[c][c][c]c([c]1)[C][C][C][N][C]([C])c([c][c])[c];212.1507:[c]1[c][c][c]c([c]1)[C][C][C][N][C]([C])c([c][c])[c];221.1319:[c]1[c][c][c]c([c]1)[C][N][C][C][C]c2[c][c][c][c][c]2;223.1475:[c]1[c][c][c]c([c]1)[C][N][C][C][C]c2[c][c][c][c][c]2;228.1483:[c]1[c][c][c]c([c]1)[C]([C][C][N][C]([C])[c])[C][C][C][O];235.1478:[c]1[c][c][c]c([c]1)[C][N][C][C][C](c2[c][c][c][c][c]2)[C];236.154:[c]1[c][c][c]c([c]1)[C][N][C][C][C](c2[c][c][c][c][c]2)[C];237.1628:[c]1[c][c][c]c([c]1)[C]([C])[N][C][C][C]c2[c][c][c][c][c]2;244.17:[c]1[c][c][c]c([c]1)[C]([C][C][N][C][C])[C][C]C([C])([C])[O];270.1821:[c]1[c][c][c]c([c]1)[C]([C][C][N][C][c])[C]2[C][C]OC([C])([C])[C]2;284.1994:[c]1[c][c][c]c([c]1)[C]([C][C][N][C][c][c])[C]2[C][C]OC([C])([C])[C]2;293.2275:[c]1[c][c][c]c([c]1)[C]([C])[N][C][C][C](c2[c][c][c][c][c]2)[C]([C][C])[C];296.2036:[c]1[c][c][c]c([c]1)[C]([C])[N][C][C][C](c2[c][c][c][c][c]2)[C][C][C][O];318.2291:[c]1[c][c][c]c([c]1)[C][N][C][C][C](c2[c][c][c][c][c]2)[C]([C][C])[C][C]([C])[C];334.2575:[c]1[c][c][c]c([c]1)[C]([C])[N][C][C][C](c2[c][c][c][c][c]2)[C]([C][C])[C][C]([C])[C];335.2368:[c]1[c][c][c]c([c]1)[C][N][C][C][C](c2[c][c][c][c][c]2)[C]3[C][C]OC([C])([C])[C]3;336.2407:[c]1[c][c][c]c([c]1)[C][N][C][C][C](c2[c][c][c][c][c]2)[C]3[C][C]OC([C])([C])[C]3 351.256214676 CNP0120771 C24H33NO 77.0395:[C6H5]+;81.0696:[C6H11-2H]+;91.0543:[C7H6]+H+;93.0701:[C7H6+2H]+H+;95.0857:[C7H13-2H]+;105.0702:[C8H9]+;107.0863:[C8H9+H]+H+;119.0854:[C9H10]+H+;121.102:[C9H10+2H]+H+;129.0699:[C10H11-2H]+;131.0838:[C9H11N-2H]+;133.102:[C10H11+H]+H+;143.0851:[C11H13-2H]+;145.1017:[C11H13]+;157.1013:[C12H15-2H]+;159.0801:[C11H13O-2H]+;163.1123:[C11H13O+H]+H+;171.1158:[C13H17-2H]+;173.1312:[C13H17]+;175.1111:[C12H15O]+;184.1227:[C13H16N-2H]+;185.1326:[C14H19-2H]+;197.1324:[C14H17N-2H]+;198.1391:[C14H17N-H]+;199.1495:[C15H21-2H]+;210.1402:[C15H18N-2H]+;211.1467:[C15H18N-H]+;212.1507:[C15H18N]+;221.1319:[C16H17N-2H]+;223.1475:[C16H17N]+;228.1483:[C15H20NO-2H]+;235.1478:[C17H18N-H]+;236.154:[C17H18N]+;237.1628:[C17H20N-H]+;244.17:[C16H24NO-2H]+;270.1821:[C18H25NO-H]+;284.1994:[C19H26NO]+;293.2275:[C21H27N]+;296.2036:[C20H25NO]+H+;318.2291:[C23H30N-2H]+;334.2575:[C24H33N-H]+;335.2368:[C23H30NO-H]+;336.2407:[C23H30NO]+ UHFFFAOYSA GUYRJBUAYYRZRL 755.9945558546107 77.0395_44.0;81.0696_84.9;91.0543_57.9;93.0701_97.9;95.0857_109.9;105.0702_129.9;107.0863_76.9;119.0854_149.9;121.102_62.9;129.0699_44.0;131.0838_67.9;133.102_42.0;143.0851_199.8;145.1017_41.0;157.1013_219.8;159.0801_40.0;163.1123_59.9;171.1158_73.9;173.1312_41.0;175.1111_47.0;184.1227_59.9;185.1326_119.9;197.1324_109.9;198.1391_57.9;199.1495_88.9;210.1402_71.9;211.1467_74.9;212.1507_46.0;221.1319_46.0;223.1475_54.9;228.1483_67.9;235.1478_169.8;236.154_57.9;237.1628_50.9;244.17_83.9;270.1821_52.9;284.1994_54.9;293.2275_50.0;296.2036_47.0;318.2291_72.9;334.2575_42.0;335.2368_999.0;336.2407_259.7 43 70 733 733_CNP0120771 0.782930789121381 0.6790867891380739 InChI=1S/C19H33N3O3/c1-14(23)20-7-10-21-8-6-16-13-22(18(25)12-19(2,3)4)9-5-15(16)11-17(21)24/h15-16H,5-13H2,1-4H3,(H,20,23) 448.0;1248.0;708.0;360.0;1363.0;348.0;653.0;653.0;653.0;653.0;796.0;696.0;796.0;696.0;696.0;1058.0;958.0;958.0;958.0;1058.0;853.0;753.0;653.0;653.0;696.0;796.0;1101.0;853.0;653.0;653.0;653.0;653.0;753.0;853.0;753.0;653.0;653.0;753.0;653.0;653.0;753.0;305.0 2 81.0696:[C][C]C([C])([C])[C];95.0857:[C][C][C]([C])[C][C][C];128.0631:[C]([C]N=C([C])[O])[N][C]=O;129.0699:[C]([C]N=C([C])[O])[N][C]=O;142.0779:[C]([C]N=C([C])[O])[N]C([C])=O;143.0851:[C]([C]N=C([C])[O])[N]C([C])=O;155.0856:[C]([C]N=C([C])[O])N([C])C([C])=O;157.1013:[C]([C]N=C([C])[O])N([C])C([C])=O;169.0999:[C]([C])N([C][C]N=C([C])[O])C([C])=O;170.1092:[C]([C])N([C][C]N=C([C])[O])C([C])=O;171.1158:[C]([C])N([C][C]N=C([C])[O])C([C])=O;179.0849:[C][C][C]1[C]N([C][C][C]1[C][C]=O)[C]=O;181.0989:[C][C][C]1[C]N([C][C][C]1[C][C]=O)[C]=O;183.1177:[C][C][C][C]C([N][C][C]N=C([C])[O])=O;184.1227:[C][C][C][C]C([N][C][C]N=C([C])[O])=O;185.1326:[C][C][C][C]C([N][C][C]N=C([C])[O])=O;192.0906:[C]1[C][C]2[C]N([C][C][C]2[C]C([N]1)=O)[C]=O;193.101:[C]1[C][C]2[C]N([C][C][C]2[C]C([N]1)=O)[C]=O;194.1078:[C]1[C][C]2[C]N([C][C][C]2[C]C([N]1)=O)[C]=O;195.1185:[C]1[C][C]2[C]N([C][C][C]2[C]C([N]1)=O)[C]=O;197.1324:[C]1[C][C][C][C]C(N1[C][C]N=C([C])[O])=O;198.1391:[C]1[C][C][C][C]C(N1[C][C]N=C([C])[O])=O;199.1495:[C]([C][C][C])N([C][C]N=C([C])[O])C([C])=O;206.1083:[C]1[C][C]2[C]N([C][C][C]2[C]C([N]1)=O)C([C])=O;208.125:[C]1[C][C]2[C]N([C][C][C]2[C]C([N]1)=O)C([C])=O;209.133:[C]1[C][C]2[C]N([C][C][C]2[C]C([N]1)=O)C([C])=O;210.1402:[C]1[C][C]([C])[C][C]C(N1[C][C]N=C([C])[O])=O;211.1467:[C]1[C][C]([C])[C][C]C(N1[C][C]N=C([C])[O])=O;212.1507:[C]1[C][C]([C])[C][C]C(N1[C][C]N=C([C])[O])=O;220.1255:[C]1[C][C]2[C]N([C][C][C]2[C]C(N1[C][C])=O)[C]=O;221.1319:[C]1[C][C]2[C]N([C][C][C]2[C]C(N1[C][C])=O)[C]=O;223.1475:[C]1[C][C]([C][C]=O)[C][C]N1C([C]C([C])([C])[C])=O;225.165:[C]1[C][C]([C])[C]([C])[C]C(N1[C][C]N=C([C])[O])=O;235.1478:[C]1[C][C]2[C]N([C][C][C]2[C]C(N1[C][C])=O)C([C])=O;236.154:[C]1[C][C]2[C]N([C][C][C]2[C]C(N1[C][C])=O)C([C])=O;237.1628:[C]1[C][C]([C][C]=O)[C]([C])[C]N1C([C]C([C])([C])[C])=O;249.1657:[C]1[C][C]2[C]N([C][C][C]2[C]C([N]1)=O)C([C][C]([C])[C])=O;293.2275:[C]1[C][C]2[C]N([C][C][C]2[C]C(N1[C][C])=O)C([C]C([C])([C])[C])=O;296.2036:[C]1[C][C]2[C]N([C][C][C]2[C]C(N1[C][C]N=C([C])[O])=O)C([C])=O;318.2291:[C]1[C][C]2[C]N([C][C][C]2[C]C(N1[C][C]N=[C])=O)C([C]C([C])([C])[C])=O;334.2575:[C]1[C][C]2[C]N([C][C][C]2[C]C(N1[C][C]N=[C][C])=O)C([C]C([C])([C])[C])=O;336.2407:[C]1[C][C]2[C]N([C][C][C]2[C]C(N1[C][C]N=[C][O])=O)C([C]C([C])([C])[C])=O 351.252191916 CNP0028923 C19H33N3O3 81.0696:[C6H11-2H]+;95.0857:[C7H12-H]+;128.0631:[C5H8N2O2]+;129.0699:[C5H8N2O2]+H+;142.0779:[C6H10N2O2]+;143.0851:[C6H10N2O2]+H+;155.0856:[C7H12N2O2-H]+;157.1013:[C7H12N2O2]+H+;169.0999:[C8H14N2O2-H]+;170.1092:[C8H14N2O2]+;171.1158:[C8H14N2O2]+H+;179.0849:[C10H14NO2-H]+;181.0989:[C10H14NO2]+H+;183.1177:[C9H15N2O2]+;184.1227:[C9H15N2O2]+H+;185.1326:[C9H15N2O2+H]+H+;192.0906:[C10H14N2O2-2H]+;193.101:[C10H14N2O2-H]+;194.1078:[C10H14N2O2]+;195.1185:[C10H14N2O2]+H+;197.1324:[C10H16N2O2]+H+;198.1391:[C10H16N2O2+H]+H+;199.1495:[C10H17N2O2+H]+H+;206.1083:[C11H16N2O2-2H]+;208.125:[C11H16N2O2]+;209.133:[C11H16N2O2]+H+;210.1402:[C11H18N2O2]+;211.1467:[C11H18N2O2]+H+;212.1507:[C11H18N2O2+H]+H+;220.1255:[C12H18N2O2-2H]+;221.1319:[C12H18N2O2-H]+;223.1475:[C13H21NO2]+;225.165:[C12H20N2O2]+H+;235.1478:[C13H20N2O2-H]+;236.154:[C13H20N2O2]+;237.1628:[C14H23NO2]+;249.1657:[C14H22N2O2-H]+;293.2275:[C17H29N2O2]+;296.2036:[C15H24N3O3+H]+H+;318.2291:[C18H28N3O2]+;334.2575:[C19H31N3O2]+H+;336.2407:[C18H30N3O3]+ UHFFFAOYSA UMSBNFFBQNURGL 727.369722500332 81.0696_84.9;95.0857_109.9;128.0631_49.0;129.0699_44.0;142.0779_94.9;143.0851_199.8;155.0856_109.9;157.1013_219.8;169.0999_94.9;170.1092_78.9;171.1158_73.9;179.0849_58.9;181.0989_119.9;183.1177_119.9;184.1227_59.9;185.1326_119.9;192.0906_43.0;193.101_54.9;194.1078_50.9;195.1185_72.9;197.1324_109.9;198.1391_57.9;199.1495_88.9;206.1083_45.0;208.125_43.0;209.133_229.8;210.1402_71.9;211.1467_74.9;212.1507_46.0;220.1255_55.9;221.1319_46.0;223.1475_54.9;225.165_69.9;235.1478_169.8;236.154_57.9;237.1628_50.9;249.1657_81.9;293.2275_50.0;296.2036_47.0;318.2291_72.9;334.2575_42.0;336.2407_259.7 42 70 733 733_CNP0028923 0.7754636453306161 0.6780773018630667 InChI=1S/C24H33NO/c1-20(22-12-8-5-9-13-22)25-16-14-24(15-17-26-23(2,3)19-24)18-21-10-6-4-7-11-21/h4-13,20,25H,14-19H2,1-3H3 348.0;708.0;1629.0;348.0;1268.0;448.0;820.0;448.0;1729.0;348.0;305.0;405.0;1144.0;1201.0;896.0;1101.0;1201.0;1001.0;1201.0;1256.0;1156.0;1213.0;1013.0;1013.0;2120.0;1213.0;2120.0;2020.0;1213.0;2120.0;2020.0;1920.0;2120.0;2132.0;1144.0;1044.0;1044.0;796.0;1672.0;1572.0;708.0 2 77.0395:[c]1[c][c][c][c][c]1;81.0696:[c]([c])c([c])[C][C];91.0543:[c]1[c][c][c]c([c]1)[C];93.0701:[c]1[c][c][c]c([c]1)[C];95.0857:[c]([c])c([c][c])[C][C];105.0702:[c]1[c][c][c]c([c]1)[C][C];107.0863:[c]1[c][c][c]c([c]1)[C][C];119.0854:[c]1[c][c][c]c([c]1)[C][C][C];129.0699:[c]1[c][c][c]c([c]1)[C][C][C][C];131.0838:[c]1[c][c][c]c([c]1)[C][N][C][C];133.102:[c]1[c][c][c]c([c]1)[C][C][C][C];143.0851:[c]1[c][c][c]c([c]1)[C][C]([C][C])[C];145.1017:[c]1[c][c][c]c([c]1)[C][C]([C][C])[C];157.1013:[c]1[c][c][c]c([c]1)[C]C([C][C])([C])[C];159.0801:[c]1[c][c][c]c([c]1)[C][C]([C])[C][C][O];163.1123:[c]1[c][c][c]c([c]1)[C][C]([C])[C][C][O];171.1158:[c]1[c][c][c]c([c]1)[C]C([C][C])([C][C])[C];173.1312:[c]1[c][c][c]c([c]1)[C]C([C][C])([C][C])[C];175.1111:[c]1[c][c][c]c([c]1)[C][C]([C][C])[C][C][O];184.1227:[c]1[c][c][c]c([c]1)[C]([C])[N][C][C][C][C][c];185.1326:[c]1[c][c][c]c([c]1)[C][C]([C][C])[C][C]([C])[C];197.1324:[c]1[c][c][c]c([c]1)[C]([C])[N][C][C][C][C][c][c];198.1391:[c]1[c][c][c]c([c]1)[C]([C])[N][C][C][C][C][c][c];199.1495:[c]1[c][c][c]c([c]1)[C]C([C][C])([C])[C][C]([C])[C];210.1402:[c]1[c][c][c]c([c]1)[C]([C])[N][C][C][C][C][c][c][c];211.1467:[c]1[c][c][c]c([c]1)[C]([C])[N][C][C][C][C][c][c][c];212.1507:[c]1[c][c][c]c([c]1)[C]([C])[N][C][C][C][C][c][c][c];223.1475:[c]1[c][c][c]c([c]1)[C]([C])[N][C][C][C][C]c([c][c])[c];228.1483:[c]1[c][c][c]c([c]1)[C]([C])[N][C][C][C]([C][C][O])[C][c];235.1478:[c]1[c][c][c]c([c]1)[C][C][C][C][N][C]c2[c][c][c][c][c]2;236.154:[c]1[c][c][c]c([c]1)[C][C][C][C][N][C]c2[c][c][c][c][c]2;237.1628:[c]1[c][c][c]c([c]1)[C][C][C][C][N][C]c2[c][c][c][c][c]2;244.17:[c]1[c][c][c]c([c]1)[C][N][C][C][C]2[C][C]OC([C])([C])[C]2;270.1821:[c]1[c][c][c]c([c]1)[C][N][C][C]C2([C][C]OC([C])([C])[C]2)[C][c];284.1994:[c]1[c][c][c]c([c]1)[C][N][C][C]C2([C][C]OC([C])([C])[C]2)[C][c][c];293.2275:[c]1[c][c][c]c([c]1)[C]C([C][C][N][C]([C])c2[c][c][c][c][c]2)([C][C])[C];296.2036:[c]1[c][c][c]c([c]1)[C][C]([C][C][N][C]([C])c2[c][c][c][c][c]2)[C][C][O];318.2291:[c]1[c][c][c]c([c]1)[C]C([C][C][N][C]c2[c][c][c][c][c]2)([C][C])[C][C]([C])[C];334.2575:[c]1[c][c][c]c([c]1)[C]C([C][C][N][C]([C])c2[c][c][c][c][c]2)([C][C])[C][C]([C])[C];335.2368:[c]1[c][c][c]c([c]1)[C]C2([C][C][N][C]c3[c][c][c][c][c]3)[C][C]OC([C])([C])[C]2;336.2407:[c]1[c][c][c]c([c]1)[C]C2([C][C][N][C]c3[c][c][c][c][c]3)[C][C]OC([C])([C])[C]2 351.256214676 CNP0362961 C24H33NO 77.0395:[C6H5]+;81.0696:[C6H7+H]+H+;91.0543:[C7H7]+;93.0701:[C7H7+H]+H+;95.0857:[C7H8+2H]+H+;105.0702:[C8H9]+;107.0863:[C8H9+H]+H+;119.0854:[C9H9+H]+H+;129.0699:[C10H11-2H]+;131.0838:[C9H11N-2H]+;133.102:[C10H11+H]+H+;143.0851:[C11H13-2H]+;145.1017:[C11H13]+;157.1013:[C12H15-2H]+;159.0801:[C11H13O-2H]+;163.1123:[C11H13O+H]+H+;171.1158:[C13H17-2H]+;173.1312:[C13H17]+;175.1111:[C12H15O]+;184.1227:[C13H16N-2H]+;185.1326:[C14H19-2H]+;197.1324:[C14H17N-2H]+;198.1391:[C14H17N-H]+;199.1495:[C15H21-2H]+;210.1402:[C15H18N-2H]+;211.1467:[C15H18N-H]+;212.1507:[C15H18N]+;223.1475:[C16H19N-2H]+;228.1483:[C15H20NO-2H]+;235.1478:[C17H18N-H]+;236.154:[C17H18N]+;237.1628:[C17H18N]+H+;244.17:[C16H23NO-H]+;270.1821:[C18H25NO-H]+;284.1994:[C19H26NO]+;293.2275:[C21H27N]+;296.2036:[C20H25NO]+H+;318.2291:[C23H30N-2H]+;334.2575:[C24H33N-H]+;335.2368:[C23H30NO-H]+;336.2407:[C23H30NO]+ UHFFFAOYSA SFBCUWBQBAYOEK 726.288460884241 77.0395_44.0;81.0696_84.9;91.0543_57.9;93.0701_97.9;95.0857_109.9;105.0702_129.9;107.0863_76.9;119.0854_149.9;129.0699_44.0;131.0838_67.9;133.102_42.0;143.0851_199.8;145.1017_41.0;157.1013_219.8;159.0801_40.0;163.1123_59.9;171.1158_73.9;173.1312_41.0;175.1111_47.0;184.1227_59.9;185.1326_119.9;197.1324_109.9;198.1391_57.9;199.1495_88.9;210.1402_71.9;211.1467_74.9;212.1507_46.0;223.1475_54.9;228.1483_67.9;235.1478_169.8;236.154_57.9;237.1628_50.9;244.17_83.9;270.1821_52.9;284.1994_54.9;293.2275_50.0;296.2036_47.0;318.2291_72.9;334.2575_42.0;335.2368_999.0;336.2407_259.7 41 70 733 733_CNP0362961 0.7692149893011482 0.5637721457241522 InChI=1S/C19H33N3O3/c1-15(2)18(23)21-10-17-11-25-8-5-22(17)19(14-21)12-20(13-19)9-16-3-6-24-7-4-16/h15-17H,3-14H2,1-2H3 1101.0;1225.0;1268.0;820.0;348.0;958.0;1058.0;1001.0;1101.0;958.0;958.0;1058.0;1201.0;1001.0;710.0;610.0;610.0;1158.0;1058.0;958.0;753.0;653.0;653.0;1058.0;796.0;696.0;696.0;796.0;1158.0;753.0;653.0;1158.0;1058.0;710.0;1201.0;1318.0 2 81.0696:[C][C][C]([C][C])[C];142.0779:[C]1[C][N][C]([C][N][C]=O)[C]O1;143.0851:[C]1[C][N][C]([C][N][C]=O)[C]O1;155.0856:[C]1[C][N][C]([C]N([C])[C]=O)[C]O1;157.1013:[C]1[C][N][C]([C]N([C])[C]=O)[C]O1;169.0999:[C]1[C][N][C]([C][N]C([C][C])=O)[C]O1;170.1092:[C]1[C][N][C]([C][N]C([C][C])=O)[C]O1;171.1158:[C]1[C][N][C]([C][N]C([C][C])=O)[C]O1;179.0849:[C]1[C]N2[C]([C]N([C][C]2[C])[C]=O)[C]O1;181.0989:[C]1[C]N2[C]([C]N([C][C]2[C])[C]=O)[C]O1;183.1177:[C]1[C][N][C]([C][N]C([C]([C])[C])=O)[C]O1;184.1227:[C]1[C][N][C]([C][N]C([C]([C])[C])=O)[C]O1;185.1326:[C]1[C][N][C]([C][N]C([C]([C])[C])=O)[C]O1;193.101:[C]1[C]N2[C]([C]N([C]C2([C])[C])[C]=O)[C]O1;194.1078:[C]1[C]N2[C]([C]N([C]C2([C])[C])[C]=O)[C]O1;195.1185:[C]1[C]N2[C]([C]N([C]C2([C])[C])[C]=O)[C]O1;197.1324:[C]1[C][N][C]([C]N([C])C([C]([C])[C])=O)[C]O1;198.1391:[C]1[C][N][C]([C]N([C])C([C]([C])[C])=O)[C]O1;199.1495:[C]1[C][N][C]([C]N([C])C([C]([C])[C])=O)[C]O1;208.125:[C]1[C][C]([C][C]O1)[C]N2[C][C]([C]2)[C][N][C]=O;209.133:[C]1[C]N2[C]([C]N([C][C]2)C([C]([C])[C])=O)[C]O1;210.1402:[C]1[C]N2[C]([C]N([C][C]2)C([C]([C])[C])=O)[C]O1;211.1467:[C]1[C]N2[C]([C]N([C][C]2)C([C]([C])[C])=O)[C]O1;212.1507:[C]1[C]N2[C]([C]N([C][C]2)C([C]([C])[C])=O)[C]O1;221.1319:[C]1[C]N2[C]([C]N([C]C2([C])[C])C([C][C])=O)[C]O1;223.1475:[C]1[C]N2[C]([C]N([C][C]2[C])C([C]([C])[C])=O)[C]O1;225.165:[C]1[C]N2[C]([C]N([C][C]2[C])C([C]([C])[C])=O)[C]O1;235.1478:[C]1[C][C]([C][C]O1)[C]N2[C][C]([C]2)[C][N]C([C][C])=O;236.154:[C]1[C][C]([C][C]O1)[C]N2[C][C]([C]2)[C][N]C([C][C])=O;237.1628:[C]1[C]N2[C]([C]N([C]C2([C])[C])C([C]([C])[C])=O)[C]O1;249.1657:[C]1[C][C]([C][C]O1)[C]N2[C][C]([C]2)[C]N([C])C([C][C])=O;293.2275:[C]([C][C]([C])[C]N1[C][C]([C]1)[C]N([C][C][C])C([C]([C])[C])=O)O[C];296.2036:[C]1[C][C]([C][C]O1)[C][N][C][C]2[C]N([C][C]3[C]O[C][C]N32)[C]=O;318.2291:[C][C][C]([C][C])[C]N1[C]C2([C]1)[C]N([C][C]3[C]O[C][C]N32)C([C][C])=O;334.2575:[C][C][C]([C][C])[C]N1[C]C2([C]1)[C]N([C][C]3[C]O[C][C]N32)C([C]([C])[C])=O;336.2407:[C]1[C][C]([C][C]O1)[C]N2[C]C3([C]2)[C]N([C][C]4[C]O[C][C]N43)C([C][C])=O 351.252191916 CNP0148509 C19H33N3O3 81.0696:[C6H11-2H]+;142.0779:[C6H9N2O2]+H+;143.0851:[C6H9N2O2+H]+H+;155.0856:[C7H11N2O2]+;157.1013:[C7H11N2O2+H]+H+;169.0999:[C8H13N2O2]+;170.1092:[C8H13N2O2]+H+;171.1158:[C8H13N2O2+H]+H+;179.0849:[C9H13N2O2-2H]+;181.0989:[C9H13N2O2]+;183.1177:[C9H16N2O2-H]+;184.1227:[C9H16N2O2]+;185.1326:[C9H16N2O2]+H+;193.101:[C10H15N2O2-2H]+;194.1078:[C10H15N2O2-H]+;195.1185:[C10H15N2O2]+;197.1324:[C10H18N2O2-H]+;198.1391:[C10H18N2O2]+;199.1495:[C10H18N2O2]+H+;208.125:[C11H17N2O2-H]+;209.133:[C11H18N2O2-H]+;210.1402:[C11H18N2O2]+;211.1467:[C11H18N2O2]+H+;212.1507:[C11H18N2O2+H]+H+;221.1319:[C12H19N2O2-2H]+;223.1475:[C12H20N2O2-H]+;225.165:[C12H20N2O2]+H+;235.1478:[C13H21N2O2-2H]+;236.154:[C13H21N2O2-H]+;237.1628:[C13H22N2O2-H]+;249.1657:[C14H23N2O2-2H]+;293.2275:[C17H29N2O2]+;296.2036:[C15H24N3O3+H]+H+;318.2291:[C18H30N3O2-2H]+;334.2575:[C19H33N3O2-H]+;336.2407:[C18H30N3O3]+ UHFFFAOYSA KROYBHJIKHXSSI 603.8562312620937 81.0696_84.9;142.0779_94.9;143.0851_199.8;155.0856_109.9;157.1013_219.8;169.0999_94.9;170.1092_78.9;171.1158_73.9;179.0849_58.9;181.0989_119.9;183.1177_119.9;184.1227_59.9;185.1326_119.9;193.101_54.9;194.1078_50.9;195.1185_72.9;197.1324_109.9;198.1391_57.9;199.1495_88.9;208.125_43.0;209.133_229.8;210.1402_71.9;211.1467_74.9;212.1507_46.0;221.1319_46.0;223.1475_54.9;225.165_69.9;235.1478_169.8;236.154_57.9;237.1628_50.9;249.1657_81.9;293.2275_50.0;296.2036_47.0;318.2291_72.9;334.2575_42.0;336.2407_259.7 36 70 733 733_CNP0148509 0.7185791234754355 0.2915060892184222 InChI=1S/C21H36O4/c1-15(13-18(23)24)7-8-17-20(4)11-6-10-19(2,3)16(20)9-12-21(17,5)25-14-22/h14-17H,6-13H2,1-5H3,(H,23,24)/p-1 696.0;1244.0;908.0;460.0;1492.0;348.0;1244.0;1244.0;1056.0;696.0;1256.0;1044.0;1144.0;1044.0;1144.0 2 81.0696:[C]([C][C]([C])[C])[C];95.0857:[C]([C])[C]([C])[C][C][C];107.0863:[C]1[C][C][C]([C])[C][C]1[C];121.102:[C]1[C][C][C]([C])[C]([C])[C]1[C];185.0934:[C]([C][C][C]C(=O)[O-])[C][C]([C])O[C]=O;212.1507:[C]([C][C]([C])[C][C]=O)[C]C([C])([C][C])O[C]=O;228.1483:[C]([C][C]([C])[C]C(=O)[O-])[C]C([C])([C][C])O[C]=O;236.154:[C]([C][C]([C])[C]C(=O)[O-])[C]1[C]([C])[C][C][C]C1([C])[O];253.1568:[C]([C][C][C]C(=O)[O-])[C]1[C]([C])[C][C][C]C1([C])O[C]=O;270.1821:[C]([C][C]([C])[C]C(=O)[O-])[C]([C]([C])[C][C])C([C])([C])O[C]=O;284.1994:[C]([C][C]([C])[C]C(=O)[O-])[C]([C]([C])[C][C])C([C])([C][C])O[C]=O;296.2036:[C]([C][C]([C])[C]C(=O)[O-])[C]1C([C])([C][C])[C][C][C]C1([C])O[C]=O;318.2291:[C]([C][C][C][C]=O)[C]1C2([C])[C][C][C]C([C])([C])[C]2[C][C]C1([C])O[C]=O;334.2575:[C]([C][C]([C])[C][C]=O)[C]1C2([C])[C][C][C]C([C])([C])[C]2[C][C]C1([C])O[C]=O;336.2407:[C]([C][C][C]C(=O)[O-])[C]1C2([C])[C][C][C]C([C])([C])[C]2[C][C]C1([C])O[C]=O 351.25408317991 CNP0041037 C21H35O4- 81.0696:[C6H11-2H]+;95.0857:[C7H12-H]+;107.0863:[C8H13-2H]+;121.102:[C9H15-2H]+;185.0934:[C9H12O4]+H+;212.1507:[C12H19O3]+H+;228.1483:[C12H19O4]+H+;236.154:[C14H22O3-2H]+;253.1568:[C14H20O4]+H+;270.1821:[C15H24O4+H]+H+;284.1994:[C16H26O4+H]+H+;296.2036:[C17H27O4]+H+;318.2291:[C20H32O3-2H]+;334.2575:[C21H35O3-H]+;336.2407:[C20H32O4]+ UHFFFAOYSA RJTQRENDRIOHRF 312.2321132046786 81.0696_84.9;95.0857_109.9;107.0863_76.9;121.102_62.9;185.0934_47.0;212.1507_46.0;228.1483_67.9;236.154_57.9;253.1568_119.9;270.1821_52.9;284.1994_54.9;296.2036_47.0;318.2291_72.9;334.2575_42.0;336.2407_259.7 15 70 733 733_CNP0041037 1.0 1.0 InChI=1S/C19H35N3O4/c1-11(2)9-15(19(25)26)22-17(23)14-7-5-13(6-8-14)10-21-18(24)16(20)12(3)4/h11-16H,5-10,20H2,1-4H3,(H,21,24)(H,22,23)(H,25,26) 360.0;305.0;348.0;796.0;348.0;918.0;753.0;610.0;908.0;961.0;1161.0;918.0;713.0;613.0;613.0;713.0;808.0;810.0;908.0;1191.0;1291.0;1156.0;1256.0;1539.0;348.0;1056.0;961.0;961.0;1061.0;696.0;1161.0;796.0;1256.0;753.0;653.0;653.0;753.0;696.0;853.0;1639.0;796.0;1256.0;1156.0;1056.0;1056.0;961.0;961.0;1061.0;1161.0;1256.0;1156.0;1056.0;1156.0;653.0;696.0;1309.0;796.0;908.0;808.0;708.0;696.0;908.0;696.0;1161.0;865.0;765.0;810.0;665.0;610.0;348.0;896.0;796.0;696.0;796.0;405.0;896.0;305.0;305.0;713.0;713.0;708.0;908.0;1244.0;808.0;653.0;808.0;665.0;708.0;708.0 2 81.0692:[C]1[C][C][C][C][C]1;85.0638:[C]([C])([C])[C][C][O];95.0857:[C]1[C][C]([C][C][C]1)[C];100.0759:[C]([C])([C])[C]C(=[N])[O];109.0654:[C]([C])([C])[C]([C]=N[C])[N];111.0799:[C]1[C][C][C][C][C]1[C][O];117.0684:[C]([C])[C][C](C(=O)[O])[N];125.0976:[C]1[C][C]([C][C][C]1[C][O])[C];128.0615:[C]([C])([C])[C][C](C(=O)[O])[N];129.0703:[C]([C])([C])[C][C](C(=O)[O])[N];130.0763:[C]([C])([C])[C][C](C(=O)[O])[N];131.0851:[C]([C])([C])[C][C](C(=O)[O])[N];142.0776:[C]([C])([C])[C][C](C(=O)[O])N=[C];142.1222:[C]1[C][C]([C][C][C]1C(=[N])[O])[C];143.0848:[C]([C])([C])[C][C](C(=O)[O])N=[C];144.0921:[C]([C])([C])[C][C]([C][O])N=[C][O];145.1005:[C]([C])([C])[C][C]([C][O])N=[C][O];155.0855:[C]([C])([C])[C][C](C(=O)[O])N=[C][C];156.0928:[C]([C])([C])[C][C](C(=O)[O])N=[C][C];157.1008:[C]([C])([C])[C][C]([C][O])N=C([C])[O];159.0782:[C]([C])([C])[C][C](C(=O)[O])N=[C][O];167.0856:[C]([C])([C])[C][C](C(=O)[O])N=[C][C][C];168.0948:[C]1[C][C]([C][C][C]1[C][O])[C]N=[C][O];169.1012:[C]1[C][C]([C][C][C]1[C][O])[C]N=[C][O];170.1082:[C]1[C][C]([C][C][C]1[C][O])[C]N=[C][O];171.0832:[C]([C])([C])[C][C](C(=O)[O])N=C([C])[O];171.1164:[C]1[C][C]([C][C][C]1[C][O])[C]N=[C][O];173.0959:[C]([C])([C])[C][C](C(=O)[O])N=C([C])[O];179.0829:[C]([C])([C])[C][C](C(=O)[O])N=[C][C]([C])[C];181.0994:[C]1[C][C]([C][C][C]1C(=[N])[O])[C]N=[C][O];182.1086:[C]1[C][C]([C][C][C]1C(=[N])[O])[C]N=[C][O];183.1172:[C]1[C][C]([C][C][C]1C(=[N])[O])[C]N=[C][O];184.1202:[C]1[C][C]([C][C][C]1C(=[N])[O])[C]N=[C][O];185.0934:[C]([C])([C])[C][C](C(=O)[O])N=C([C][C])[O];185.1318:[C]1[C][C]([C][C][C]1C(=[N])[O])[C]N=[C][O];186.1375:[C]([C])([C])[C][C]([C][O])N=C([C]([C])[C])[O];187.1101:[C]([C])([C])[C][C](C(=O)[O])N=C([C][C])[O];193.1001:[C]([C])[C]([C])[C]=N[C]([C][C]([C])[C])C(=O)[O];194.1091:[C]([C])[C]([C])[C]=N[C]([C][C]([C])[C])C(=O)[O];195.1167:[C]([C])[C]([C])[C]=N[C]([C][C]([C])[C])C(=O)[O];196.1227:[C]([C])[C]([C])[C]=N[C]([C][C]([C])[C])C(=O)[O];197.1317:[C]1[C][C]([C][C][C]1[C][O])[C]N=C([C][N])[O];198.1376:[C]1[C][C]([C][C][C]1[C][O])[C]N=C([C][N])[O];199.1469:[C]1[C][C]([C][C][C]1[C][O])[C]N=C([C][N])[O];200.1524:[C]1[C][C]([C][C][C]1[C][O])[C]N=C([C][N])[O];207.1156:[C]([C])[C]([C][C])[C]=N[C]([C][C]([C])[C])C(=O)[O];208.1228:[C]([C])[C]([C][C])[C]=N[C]([C][C]([C])[C])C(=O)[O];209.1327:[C]([C])[C]([C][C])[C]=N[C]([C][C]([C])[C])C(=O)[O];211.1479:[C]([C])[C]([C][C])[C]=N[C]([C][C]([C])[C])C(=O)[O];212.1514:[C]1[C][C]([C][C][C]1C(=[N])[O])[C]N=C([C][N])[O];213.1238:[C]([C])[C]([C])C(=N[C]([C][C]([C])[C])C(=O)[O])[O];213.1644:[C]([C][C][C]N=C([C]([C]([C])[C])[N])[O])[C][C][O];215.1425:[C]([C])[C]([C])C(=N[C]([C][C]([C])[C])C(=O)[O])[O];220.1243:[C]1[C][C][C][C][C]1[C]=N[C]([C][C]([C])[C])C(=O)[O];221.1326:[C]1[C][C][C][C][C]1[C]=N[C]([C][C]([C])[C])C(=O)[O];223.1485:[C]1[C][C][C][C][C]1[C]=N[C]([C][C]([C])[C])C(=O)[O];225.1253:[C]1[C][C][C][C][C]1C(=N[C]([C][C][C])C(=O)[O])[O];225.1636:[C]1[C][C][C][C][C]1[C]=N[C]([C][C]([C])[C])C(=O)[O];227.1432:[C]([C])[C]([C][C])C(=N[C]([C][C]([C])[C])C(=O)[O])[O];228.1458:[C]1[C][C]([C][C][C]1C(=N[C]([C])C(=O)[O])[O])[C][N];234.1403:[C]1[C][C]([C][C][C]1[C]=N[C]([C][C]([C])[C])C(=O)[O])[C];235.1466:[C]1[C][C]([C][C][C]1[C]=N[C]([C][C]([C])[C])C(=O)[O])[C];236.1498:[C]1[C][C]([C][C][C]1C(=[N])[O])[C]N=C([C][C]([C])[C])[O];237.1624:[C]1[C][C]([C][C][C]1[C]=N[C]([C][C]([C])[C])C(=O)[O])[C];239.1791:[C]1[C][C]([C][C][C]1C(=[N])[O])[C]N=C([C][C]([C])[C])[O];241.1585:[C]1[C][C][C][C][C]1C(=N[C]([C][C]([C])[C])C(=O)[O])[O];243.1355:[C]1[C][C]([C][C][C]1C(=N[C]C(=O)[O])[O])[C]N=[C][O];249.1642:[C]1[C][C]([C][C][C]1C(=N[C][C][C]([C])[C])[O])[C]N=[C][O];251.179:[C]1[C][C]([C][C][C]1C(=N[C][C][C]([C])[C])[O])[C]N=[C][O];252.1849:[C]1[C][C]([C][C][C]1C(=N[C][C][C]([C])[C])[O])[C]N=[C][O];253.1578:[C]1[C][C]([C][C][C]1C(=N[C]([C][C]([C])[C])C(=O)[O])[O])[C];253.1944:[C]1[C][C]([C][C][C]1C(=N[C][C][C]([C])[C])[O])[C]N=[C][O];254.1617:[C]1[C][C]([C][C][C]1C(=N[C]([C][C]([C])[C])C(=O)[O])[O])[C];255.1741:[C]1[C][C]([C][C][C]1C(=N[C]([C][C]([C])[C])C(=O)[O])[O])[C];267.1739:[C]1[C][C]([C][C][C]1C(=N[C]([C][C]([C])[C])C(=O)[O])[O])[C][N];270.1844:[C]1[C][C]([C][C][C]1C(=N[C]([C][C]([C])[C])C(=O)[O])[O])[C][N];279.1726:[C]1[C][C]([C][C][C]1[C]=N[C]([C][C]([C])[C])C(=O)[O])[C]N=[C][O];281.1879:[C]1[C][C]([C][C][C]1[C]=N[C]([C][C]([C])[C])C(=O)[O])[C]N=[C][O];293.2231:[C]([C][C][C]N=C([C]([C]([C])[C])[N])[O])[C]C(=N[C][C][C]([C])[C])[O];296.201:[C]1[C][C]([C][C][C]1[C]=N[C]C(=O)[O])[C]N=C([C]([C]([C])[C])[N])[O];307.2415:[C]1[C][C]([C][C][C]1C(=N[C][C][C]([C])[C])[O])[C]N=C([C][C]([C])[C])[O];310.2184:[C]1[C][C]([C][C][C]1[C]=N[C]([C])C(=O)[O])[C]N=C([C]([C]([C])[C])[N])[O];335.2365:[C]1[C][C]([C][C][C]1[C]=N[C]([C][C]([C])[C])C(=O)[O])[C]N=C([C][C]([C])[C])[O];336.24:[C]1[C][C]([C][C][C]1[C]=N[C]([C][C][C])C(=O)[O])[C]N=C([C]([C]([C])[C])[N])[O];337.241:[C]1[C][C]([C][C][C]1[C]=N[C]([C][C][C])C(=O)[O])[C]N=C([C]([C]([C])[C])[N])[O];352.2633:[C]1[C][C]([C][C][C]1[C]=N[C]([C][C]([C])[C])C(=O)[O])[C]N=C([C]([C]([C])[C])[N])[O];353.2476:[C]1[C][C]([C][C][C]1C(=N[C]([C][C]([C])[C])C(=O)[O])[O])[C]N=C([C][C]([C])[C])[O];354.2506:[C]1[C][C]([C][C][C]1C(=N[C]([C][C][C])C(=O)[O])[O])[C]N=C([C]([C]([C])[C])[N])[O];355.2528:[C]1[C][C]([C][C][C]1C(=N[C]([C][C][C])C(=O)[O])[O])[C]N=C([C]([C]([C])[C])[N])[O] 369.2627566000001 CNP0316154 C19H35N3O4 81.0692:[C6H10-H]+;85.0638:[C5H9O]+;95.0857:[C7H12-H]+;100.0759:[C5H9NO]+H+;109.0654:[C6H11N2-2H]+;111.0799:[C7H11O]+;117.0684:[C5H8NO2+2H]+H+;125.0976:[C8H13O]+;128.0615:[C6H11NO2-H]+;129.0703:[C6H11NO2]+;130.0763:[C6H11NO2]+H+;131.0851:[C6H11NO2+H]+H+;142.0776:[C7H10NO2+H]+H+;142.1222:[C8H13NO+2H]+H+;143.0848:[C7H10NO2+2H]+H+;144.0921:[C7H12NO2+H]+H+;145.1005:[C7H12NO2+2H]+H+;155.0855:[C8H11NO2+H]+H+;156.0928:[C8H11NO2+2H]+H+;157.1008:[C8H13NO2+H]+H+;159.0782:[C7H12NO3]+H+;167.0856:[C9H13NO2]+;168.0948:[C9H14NO2]+;169.1012:[C9H14NO2]+H+;170.1082:[C9H14NO2+H]+H+;171.0832:[C8H13NO3]+;171.1164:[C9H14NO2+2H]+H+;173.0959:[C8H13NO3+H]+H+;179.0829:[C10H15NO2-2H]+;181.0994:[C9H14N2O2-H]+;182.1086:[C9H14N2O2]+;183.1172:[C9H14N2O2]+H+;184.1202:[C9H14N2O2+H]+H+;185.0934:[C9H15NO3]+;185.1318:[C9H14N2O2+2H]+H+;186.1375:[C10H17NO2+2H]+H+;187.1101:[C9H15NO3+H]+H+;193.1001:[C11H17NO2-2H]+;194.1091:[C11H17NO2-H]+;195.1167:[C11H17NO2]+;196.1227:[C11H17NO2]+H+;197.1317:[C10H17N2O2]+;198.1376:[C10H17N2O2]+H+;199.1469:[C10H17N2O2+H]+H+;200.1524:[C10H17N2O2+2H]+H+;207.1156:[C12H19NO2-2H]+;208.1228:[C12H19NO2-H]+;209.1327:[C12H19NO2]+;211.1479:[C12H19NO2+H]+H+;212.1514:[C10H17N3O2]+H+;213.1238:[C11H19NO3]+;213.1644:[C11H20N2O2]+H+;215.1425:[C11H19NO3+H]+H+;220.1243:[C13H20NO2-2H]+;221.1326:[C13H20NO2-H]+;223.1485:[C13H20NO2]+H+;225.1253:[C12H19NO3]+;225.1636:[C13H20NO2+2H]+H+;227.1432:[C12H21NO3]+;228.1458:[C11H17N2O3+2H]+H+;234.1403:[C14H22NO2-2H]+;235.1466:[C14H22NO2-H]+;236.1498:[C13H22N2O2-2H]+;237.1624:[C14H22NO2]+H+;239.1791:[C13H22N2O2]+H+;241.1585:[C13H22NO3]+H+;243.1355:[C11H16N2O4+2H]+H+;249.1642:[C14H22N2O2-H]+;251.179:[C14H22N2O2]+H+;252.1849:[C14H22N2O2+H]+H+;253.1578:[C14H24NO3-H]+;253.1944:[C14H22N2O2+2H]+H+;254.1617:[C14H24NO3]+;255.1741:[C14H24NO3]+H+;267.1739:[C14H24N2O3-H]+;270.1844:[C14H24N2O3+H]+H+;279.1726:[C15H22N2O3]+H+;281.1879:[C15H22N2O3+2H]+H+;293.2231:[C16H29N3O2-2H]+;296.201:[C15H24N3O3+H]+H+;307.2415:[C18H30N2O2]+H+;310.2184:[C16H26N3O3+H]+H+;335.2365:[C19H30N2O3]+H+;336.24:[C18H30N3O3]+;337.241:[C18H30N3O3]+H+;352.2633:[C19H33N3O3]+H+;353.2476:[C19H32N2O4]+H+;354.2506:[C18H32N3O4]+;355.2528:[C18H32N3O4]+H+ UHFFFAOYSA SSBAWYYRBSCSAF 1565.0082955608025 81.0692_60.8;85.0638_23.0;95.0857_186.8;100.0759_225.9;109.0654_65.2;111.0799_20.8;117.0684_24.8;125.0976_25.2;128.0615_26.1;129.0703_47.8;130.0763_26.5;131.0851_152.0;142.0776_60.8;142.1222_20.8;143.0848_139.0;144.0921_19.1;145.1005_195.5;155.0855_152.0;156.0928_41.3;157.1008_265.0;159.0782_29.1;167.0856_42.1;168.0948_39.1;169.1012_134.6;170.1082_56.5;171.0832_17.8;171.1164_112.9;173.0959_37.8;179.0829_27.8;181.0994_40.0;182.1086_56.5;183.1172_199.8;184.1202_39.5;185.0934_30.0;185.1318_91.2;186.1375_29.5;187.1101_69.5;193.1001_29.5;194.1091_52.1;195.1167_99.9;196.1227_42.1;197.1317_156.4;198.1376_42.6;199.1469_104.2;200.1524_40.8;207.1156_47.8;208.1228_25.6;209.1327_147.7;211.1479_104.2;212.1514_33.4;213.1238_23.9;213.1644_26.1;215.1425_23.9;220.1243_20.8;221.1326_65.2;223.1485_73.8;225.1253_56.5;225.1636_47.8;227.1432_273.6;228.1458_26.1;234.1403_17.4;235.1466_43.4;236.1498_28.7;237.1624_78.2;239.1791_47.8;241.1585_36.9;243.1355_37.8;249.1642_40.0;251.179_47.8;252.1849_23.9;253.1578_130.3;253.1944_20.0;254.1617_23.9;255.1741_23.9;267.1739_23.9;270.1844_65.2;279.1726_34.3;281.1879_31.7;293.2231_52.1;296.201_18.7;307.2415_47.8;310.2184_25.2;335.2365_999.0;336.24_265.0;337.241_26.1;352.2633_608.1;353.2476_651.5;354.2506_139.0;355.2528_38.2 89 132 734 734_CNP0316154 1.0 0.9981830795738362 InChI=1S/C19H35N3O4/c1-5-12(4)16(19(25)26)22-17(23)14-8-6-13(7-9-14)10-21-18(24)15(20)11(2)3/h11-16H,5-10,20H2,1-4H3,(H,21,24)(H,22,23)(H,25,26) 360.0;305.0;348.0;796.0;348.0;918.0;753.0;610.0;908.0;961.0;1161.0;918.0;713.0;613.0;613.0;713.0;808.0;810.0;908.0;1191.0;1291.0;1156.0;1256.0;1539.0;348.0;1056.0;961.0;961.0;1061.0;696.0;1161.0;796.0;1256.0;753.0;653.0;653.0;753.0;696.0;853.0;1639.0;796.0;1256.0;1156.0;1056.0;1056.0;961.0;961.0;1061.0;1161.0;1256.0;1156.0;1056.0;1156.0;653.0;696.0;1309.0;796.0;908.0;808.0;708.0;653.0;908.0;696.0;865.0;765.0;810.0;665.0;610.0;348.0;896.0;796.0;696.0;796.0;405.0;896.0;305.0;305.0;713.0;713.0;708.0;908.0;796.0;808.0;653.0;808.0;665.0;708.0;708.0 2 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81.0692_60.8;85.0638_23.0;95.0857_186.8;100.0759_225.9;109.0654_65.2;111.0799_20.8;117.0684_24.8;125.0976_25.2;128.0615_26.1;129.0703_47.8;130.0763_26.5;131.0851_152.0;142.0776_60.8;142.1222_20.8;143.0848_139.0;144.0921_19.1;145.1005_195.5;155.0855_152.0;156.0928_41.3;157.1008_265.0;159.0782_29.1;167.0856_42.1;168.0948_39.1;169.1012_134.6;170.1082_56.5;171.0832_17.8;171.1164_112.9;173.0959_37.8;179.0829_27.8;181.0994_40.0;182.1086_56.5;183.1172_199.8;184.1202_39.5;185.0934_30.0;185.1318_91.2;186.1375_29.5;187.1101_69.5;193.1001_29.5;194.1091_52.1;195.1167_99.9;196.1227_42.1;197.1317_156.4;198.1376_42.6;199.1469_104.2;200.1524_40.8;207.1156_47.8;208.1228_25.6;209.1327_147.7;211.1479_104.2;212.1514_33.4;213.1238_23.9;213.1644_26.1;215.1425_23.9;220.1243_20.8;221.1326_65.2;223.1485_73.8;225.1253_56.5;225.1636_47.8;227.1432_273.6;234.1403_17.4;235.1466_43.4;236.1498_28.7;237.1624_78.2;239.1791_47.8;241.1585_36.9;243.1355_37.8;249.1642_40.0;251.179_47.8;252.1849_23.9;253.1578_130.3;253.1944_20.0;254.1617_23.9;255.1741_23.9;267.1739_23.9;270.1844_65.2;279.1726_34.3;281.1879_31.7;293.2231_52.1;296.201_18.7;307.2415_47.8;310.2184_25.2;335.2365_999.0;336.24_265.0;337.241_26.1;352.2633_608.1;353.2476_651.5;354.2506_139.0;355.2528_38.2 88 132 734 734_CNP0286723 0.9991127604267949 0.966608921256756 InChI=1S/C19H35N3O4/c1-5-12(4)15(20)18(24)21-10-13-6-8-14(9-7-13)17(23)22-16(11(2)3)19(25)26/h11-16H,5-10,20H2,1-4H3,(H,21,24)(H,22,23)(H,25,26) 360.0;305.0;348.0;796.0;348.0;765.0;753.0;796.0;865.0;961.0;713.0;708.0;808.0;908.0;1191.0;1291.0;1256.0;810.0;1539.0;1639.0;1156.0;1256.0;1539.0;796.0;1056.0;961.0;961.0;1061.0;696.0;1161.0;796.0;1256.0;753.0;653.0;653.0;753.0;696.0;853.0;1639.0;796.0;1256.0;1156.0;1056.0;1056.0;961.0;961.0;1061.0;1161.0;808.0;708.0;708.0;908.0;653.0;696.0;1291.0;796.0;865.0;765.0;665.0;448.0;865.0;348.0;1409.0;896.0;796.0;696.0;696.0;896.0;305.0;896.0;710.0;610.0;713.0;610.0;613.0;613.0;908.0;1291.0;796.0;808.0;653.0;808.0;665.0;708.0;708.0 2 81.0692:[C]1[C][C][C][C][C]1;85.0638:[C]([C])([C])[C][C]=O;95.0857:[C]1[C][C]([C][C][C]1)[C];100.0759:[C]([C])([C])[C]N=[C][O];109.0654:[C]([C])[C]([C])[C]([C]=[N])[N];111.0799:[C]1[C][C][C][C][C]1[C][O];117.0684:[C]([C])([C])[C](C(=O)[O])[N];125.0976:[C]([C])[C]([C])[C]([C]=N[C])[N];128.0615:[C]([C])([C])[C](C(=O)[O])N=[C];129.0703:[C]([C])([C])[C](C(=O)[O])N=[C];130.0763:[C]([C])([C])[C]([C][O])N=[C][O];131.0851:[C]([C])([C])[C]([C][O])N=[C][O];142.0776:[C]([C])([C])[C](C(=O)[O])N=[C][C];142.1222:[C]1[C][C]([C][C][C]1C(=[N])[O])[C];143.0848:[C]([C])([C])[C]([C][O])N=C([C])[O];144.0921:[C]([C])([C])[C]([C][O])N=C([C])[O];155.0855:[C]([C])([C])[C](C(=O)[O])N=[C][C][C];156.0928:[C]([C])([C])[C](C(=O)[O])N=[C][C][C];157.1008:[C]([C])([C])[C]([C][O])N=C([C][C])[O];159.0782:[C]([C])([C])[C](C(=O)[O])N=C([C])[O];167.0856:[C]([C])([C])[C](C(=O)[O])N=[C][C]([C])[C];168.0948:[C]1[C][C]([C][C][C]1[C][O])[C]N=[C][O];169.1012:[C]1[C][C]([C][C][C]1[C][O])[C]N=[C][O];170.1082:[C]1[C][C]([C][C][C]1[C][O])[C]N=[C][O];171.0832:[C]([C])([C])[C](C(=O)[O])N=C([C][C])[O];171.1164:[C]1[C][C]([C][C][C]1[C][O])[C]N=[C][O];173.0959:[C]([C])([C])[C](C(=O)[O])N=C([C][C])[O];179.0829:[C]([C])[C]([C])[C]=N[C]([C]([C])[C])C(=O)[O];181.0994:[C]1[C][C]([C][C][C]1C(=[N])[O])[C]N=[C][O];182.1086:[C]1[C][C]([C][C][C]1C(=[N])[O])[C]N=[C][O];183.1172:[C]1[C][C]([C][C][C]1C(=[N])[O])[C]N=[C][O];184.1202:[C]1[C][C]([C][C][C]1C(=[N])[O])[C]N=[C][O];185.0934:[C]([C])([C])[C](C(=O)[O])N=C([C]([C])[C])[O];185.1318:[C]1[C][C]([C][C][C]1C(=[N])[O])[C]N=[C][O];186.1375:[C]([C])[C]([C])C(=N[C]([C]([C])[C])[C][O])[O];187.1101:[C]([C])([C])[C](C(=O)[O])N=C([C]([C])[C])[O];193.1001:[C]([C])[C]([C][C])[C]=N[C]([C]([C])[C])C(=O)[O];194.1091:[C]([C])[C]([C][C])[C]=N[C]([C]([C])[C])C(=O)[O];195.1167:[C]([C])[C]([C][C])[C]=N[C]([C]([C])[C])C(=O)[O];196.1227:[C]([C])[C]([C][C])[C]=N[C]([C]([C])[C])C(=O)[O];197.1317:[C]1[C][C]([C][C][C]1[C][O])[C]N=C([C][N])[O];198.1376:[C]1[C][C]([C][C][C]1[C][O])[C]N=C([C][N])[O];199.1469:[C]1[C][C]([C][C][C]1[C][O])[C]N=C([C][N])[O];200.1524:[C]1[C][C]([C][C][C]1[C][O])[C]N=C([C][N])[O];207.1156:[C]1[C][C][C][C][C]1[C]=N[C]([C]([C])[C])C(=O)[O];208.1228:[C]1[C][C][C][C][C]1[C]=N[C]([C]([C])[C])C(=O)[O];209.1327:[C]1[C][C][C][C][C]1[C]=N[C]([C]([C])[C])C(=O)[O];211.1479:[C]1[C][C][C][C][C]1[C]=N[C]([C]([C])[C])C(=O)[O];212.1514:[C]1[C][C]([C][C][C]1C(=[N])[O])[C]N=C([C][N])[O];213.1238:[C]([C])[C]([C][C])C(=N[C]([C]([C])[C])C(=O)[O])[O];213.1644:[C]1[C][C][C][C][C]1C(=N[C]([C]([C])[C])[C][O])[O];215.1425:[C]([C])[C]([C][C])C(=N[C]([C]([C])[C])C(=O)[O])[O];220.1243:[C]1[C][C]([C][C][C]1[C]=N[C]([C]([C])[C])C(=O)[O])[C];221.1326:[C]1[C][C]([C][C][C]1[C]=N[C]([C]([C])[C])C(=O)[O])[C];223.1485:[C]1[C][C]([C][C][C]1[C]=N[C]([C]([C])[C])C(=O)[O])[C];225.1253:[C]1[C][C][C][C][C]1C(=N[C]([C]([C])[C])C(=O)[O])[O];225.1636:[C]1[C][C]([C][C][C]1[C]=N[C]([C]([C])[C])C(=O)[O])[C];227.1432:[C]1[C][C][C][C][C]1C(=N[C]([C]([C])[C])C(=O)[O])[O];228.1458:[C]([C][C][C][N])[C]C(=N[C]([C]([C])[C])C(=O)[O])[O];234.1403:[C]1[C][C]([C][C][C]1C(=N[C][C]([C])[C])[O])[C]N=[C][O];235.1466:[C]1[C][C]([C][C][C]1C(=N[C][C]([C])[C])[O])[C]N=[C][O];236.1498:[C]1[C][C]([C][C][C]1C(=N[C][C]([C])[C])[O])[C]N=[C][O];237.1624:[C]1[C][C]([C][C][C]1C(=N[C][C]([C])[C])[O])[C]N=[C][O];239.1791:[C]1[C][C]([C][C][C]1C(=N[C][C]([C])[C])[O])[C]N=[C][O];241.1585:[C]1[C][C]([C][C][C]1C(=N[C]([C]([C])[C])C(=O)[O])[O])[C];243.1355:[C]1[C][C]([C][C][C]1C(=N[C]C(=O)[O])[O])[C]N=[C][O];251.179:[C]([C])[C]([C])[C]C(=N[C][C]1[C][C][C]([C][C]1)C(=[N])[O])[O];252.1849:[C]([C])[C]([C])[C]C(=N[C][C]1[C][C][C]([C][C]1)C(=[N])[O])[O];253.1578:[C]1[C][C]([C][C][C]1C(=N[C]([C]([C])[C])C(=O)[O])[O])[C][N];253.1944:[C]([C])[C]([C])[C]C(=N[C][C]1[C][C][C]([C][C]1)C(=[N])[O])[O];254.1617:[C]1[C][C]([C][C][C]1C(=N[C]([C]([C])[C])C(=O)[O])[O])[C][N];255.1741:[C]1[C][C]([C][C][C]1C(=N[C]([C]([C])[C])C(=O)[O])[O])[C][N];267.1739:[C]1[C][C]([C][C][C]1[C]=N[C]([C]([C])[C])C(=O)[O])[C]N=[C][O];270.1844:[C]1[C][C]([C][C][C]1C(=N[C]([C]([C])[C])[C][O])[O])[C]N=[C][O];293.2231:[C]1[C][C]([C][C][C]1C(=N[C][C]([C])[C])[O])[C]N=C([C]([C][C])[N])[O];296.201:[C]1[C][C]([C][C][C]1[C]=N[C]([C]([C])[C])C(=O)[O])[C]N=C([C][N])[O];307.2415:[C]([C])[C]([C])[C]C(=N[C][C]1[C][C][C]([C][C]1)C(=N[C][C]([C])[C])[O])[O];310.2184:[C]([C])[C]([C])[C](C(=N[C][C]1[C][C][C]([C][C]1)[C]=N[C]C(=O)[O])[O])[N];335.2365:[C]([C])[C]([C])[C]C(=N[C][C]1[C][C][C]([C][C]1)[C]=N[C]([C]([C])[C])C(=O)[O])[O];336.24:[C]1[C][C]([C][C][C]1[C]=N[C]([C]([C])[C])C(=O)[O])[C]N=C([C]([C]([C])[C])[N])[O];337.241:[C]1[C][C]([C][C][C]1[C]=N[C]([C]([C])[C])C(=O)[O])[C]N=C([C]([C]([C])[C])[N])[O];352.2633:[C]([C])[C]([C])[C](C(=N[C][C]1[C][C][C]([C][C]1)[C]=N[C]([C]([C])[C])C(=O)[O])[O])[N];353.2476:[C]([C])[C]([C])[C]C(=N[C][C]1[C][C][C]([C][C]1)C(=N[C]([C]([C])[C])C(=O)[O])[O])[O];354.2506:[C]1[C][C]([C][C][C]1C(=N[C]([C]([C])[C])C(=O)[O])[O])[C]N=C([C]([C]([C])[C])[N])[O];355.2528:[C]1[C][C]([C][C][C]1C(=N[C]([C]([C])[C])C(=O)[O])[O])[C]N=C([C]([C]([C])[C])[N])[O] 369.2627566000001 CNP0337324 C19H35N3O4 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UHFFFAOYSA ZVDLSJPOZVWMBQ 1512.7509803299015 81.0692_60.8;85.0638_23.0;95.0857_186.8;100.0759_225.9;109.0654_65.2;111.0799_20.8;117.0684_24.8;125.0976_25.2;128.0615_26.1;129.0703_47.8;130.0763_26.5;131.0851_152.0;142.0776_60.8;142.1222_20.8;143.0848_139.0;144.0921_19.1;155.0855_152.0;156.0928_41.3;157.1008_265.0;159.0782_29.1;167.0856_42.1;168.0948_39.1;169.1012_134.6;170.1082_56.5;171.0832_17.8;171.1164_112.9;173.0959_37.8;179.0829_27.8;181.0994_40.0;182.1086_56.5;183.1172_199.8;184.1202_39.5;185.0934_30.0;185.1318_91.2;186.1375_29.5;187.1101_69.5;193.1001_29.5;194.1091_52.1;195.1167_99.9;196.1227_42.1;197.1317_156.4;198.1376_42.6;199.1469_104.2;200.1524_40.8;207.1156_47.8;208.1228_25.6;209.1327_147.7;211.1479_104.2;212.1514_33.4;213.1238_23.9;213.1644_26.1;215.1425_23.9;220.1243_20.8;221.1326_65.2;223.1485_73.8;225.1253_56.5;225.1636_47.8;227.1432_273.6;228.1458_26.1;234.1403_17.4;235.1466_43.4;236.1498_28.7;237.1624_78.2;239.1791_47.8;241.1585_36.9;243.1355_37.8;251.179_47.8;252.1849_23.9;253.1578_130.3;253.1944_20.0;254.1617_23.9;255.1741_23.9;267.1739_23.9;270.1844_65.2;293.2231_52.1;296.201_18.7;307.2415_47.8;310.2184_25.2;335.2365_999.0;336.24_265.0;337.241_26.1;352.2633_608.1;353.2476_651.5;354.2506_139.0;355.2528_38.2 85 132 734 734_CNP0337324 0.978316727971641 0.9645336123042844 InChI=1S/C19H35N3O4/c1-11(2)9-15(20)18(24)21-10-13-5-7-14(8-6-13)17(23)22-16(12(3)4)19(25)26/h11-16H,5-10,20H2,1-4H3,(H,21,24)(H,22,23)(H,25,26) 360.0;305.0;348.0;796.0;348.0;765.0;753.0;796.0;865.0;961.0;713.0;708.0;808.0;908.0;1191.0;1291.0;1256.0;810.0;1539.0;1639.0;1156.0;1256.0;1539.0;796.0;1056.0;961.0;961.0;1061.0;696.0;1161.0;796.0;1256.0;753.0;653.0;653.0;753.0;696.0;853.0;1639.0;796.0;1256.0;1156.0;1056.0;1056.0;961.0;961.0;1061.0;1161.0;808.0;708.0;708.0;908.0;653.0;696.0;1061.0;796.0;865.0;765.0;665.0;448.0;865.0;348.0;1409.0;896.0;796.0;696.0;696.0;896.0;305.0;896.0;710.0;610.0;713.0;610.0;613.0;613.0;908.0;1291.0;1244.0;808.0;653.0;808.0;665.0;708.0;708.0 2 81.0692:[C]1[C][C][C][C][C]1;85.0638:[C]([C])([C])[C][C]=O;95.0857:[C]1[C][C]([C][C][C]1)[C];100.0759:[C]([C])([C])[C]N=[C][O];109.0654:[C]([C])([C])[C][C]([C]=[N])[N];111.0799:[C]1[C][C][C][C][C]1[C][O];117.0684:[C]([C])([C])[C](C(=O)[O])[N];125.0976:[C]([C])([C])[C][C]([C]=N[C])[N];128.0615:[C]([C])([C])[C](C(=O)[O])N=[C];129.0703:[C]([C])([C])[C](C(=O)[O])N=[C];130.0763:[C]([C])([C])[C]([C][O])N=[C][O];131.0851:[C]([C])([C])[C]([C][O])N=[C][O];142.0776:[C]([C])([C])[C](C(=O)[O])N=[C][C];142.1222:[C]1[C][C]([C][C][C]1C(=[N])[O])[C];143.0848:[C]([C])([C])[C]([C][O])N=C([C])[O];144.0921:[C]([C])([C])[C]([C][O])N=C([C])[O];155.0855:[C]([C])([C])[C](C(=O)[O])N=[C][C][C];156.0928:[C]([C])([C])[C](C(=O)[O])N=[C][C][C];157.1008:[C]([C])([C])[C]([C][O])N=C([C][C])[O];159.0782:[C]([C])([C])[C](C(=O)[O])N=C([C])[O];167.0856:[C]([C])([C])[C](C(=O)[O])N=[C][C]([C])[C];168.0948:[C]1[C][C]([C][C][C]1[C][O])[C]N=[C][O];169.1012:[C]1[C][C]([C][C][C]1[C][O])[C]N=[C][O];170.1082:[C]1[C][C]([C][C][C]1[C][O])[C]N=[C][O];171.0832:[C]([C])([C])[C](C(=O)[O])N=C([C][C])[O];171.1164:[C]1[C][C]([C][C][C]1[C][O])[C]N=[C][O];173.0959:[C]([C])([C])[C](C(=O)[O])N=C([C][C])[O];179.0829:[C]([C])[C]([C])[C]=N[C]([C]([C])[C])C(=O)[O];181.0994:[C]1[C][C]([C][C][C]1C(=[N])[O])[C]N=[C][O];182.1086:[C]1[C][C]([C][C][C]1C(=[N])[O])[C]N=[C][O];183.1172:[C]1[C][C]([C][C][C]1C(=[N])[O])[C]N=[C][O];184.1202:[C]1[C][C]([C][C][C]1C(=[N])[O])[C]N=[C][O];185.0934:[C]([C])([C])[C](C(=O)[O])N=C([C]([C])[C])[O];185.1318:[C]1[C][C]([C][C][C]1C(=[N])[O])[C]N=[C][O];186.1375:[C]([C])[C]([C])C(=N[C]([C]([C])[C])[C][O])[O];187.1101:[C]([C])([C])[C](C(=O)[O])N=C([C]([C])[C])[O];193.1001:[C]([C])[C]([C][C])[C]=N[C]([C]([C])[C])C(=O)[O];194.1091:[C]([C])[C]([C][C])[C]=N[C]([C]([C])[C])C(=O)[O];195.1167:[C]([C])[C]([C][C])[C]=N[C]([C]([C])[C])C(=O)[O];196.1227:[C]([C])[C]([C][C])[C]=N[C]([C]([C])[C])C(=O)[O];197.1317:[C]1[C][C]([C][C][C]1[C][O])[C]N=C([C][N])[O];198.1376:[C]1[C][C]([C][C][C]1[C][O])[C]N=C([C][N])[O];199.1469:[C]1[C][C]([C][C][C]1[C][O])[C]N=C([C][N])[O];200.1524:[C]1[C][C]([C][C][C]1[C][O])[C]N=C([C][N])[O];207.1156:[C]1[C][C][C][C][C]1[C]=N[C]([C]([C])[C])C(=O)[O];208.1228:[C]1[C][C][C][C][C]1[C]=N[C]([C]([C])[C])C(=O)[O];209.1327:[C]1[C][C][C][C][C]1[C]=N[C]([C]([C])[C])C(=O)[O];211.1479:[C]1[C][C][C][C][C]1[C]=N[C]([C]([C])[C])C(=O)[O];212.1514:[C]1[C][C]([C][C][C]1C(=[N])[O])[C]N=C([C][N])[O];213.1238:[C]([C])[C]([C][C])C(=N[C]([C]([C])[C])C(=O)[O])[O];213.1644:[C]1[C][C]([C][C][C]1[C][O])[C]N=C([C]([C])[N])[O];215.1425:[C]([C])[C]([C][C])C(=N[C]([C]([C])[C])C(=O)[O])[O];220.1243:[C]1[C][C]([C][C][C]1[C]=N[C]([C]([C])[C])C(=O)[O])[C];221.1326:[C]1[C][C]([C][C][C]1[C]=N[C]([C]([C])[C])C(=O)[O])[C];223.1485:[C]1[C][C]([C][C][C]1[C]=N[C]([C]([C])[C])C(=O)[O])[C];225.1253:[C]1[C][C][C][C][C]1C(=N[C]([C]([C])[C])C(=O)[O])[O];225.1636:[C]1[C][C]([C][C][C]1[C]=N[C]([C]([C])[C])C(=O)[O])[C];227.1432:[C]1[C][C][C][C][C]1C(=N[C]([C]([C])[C])C(=O)[O])[O];228.1458:[C]([C][C][C][N])[C]C(=N[C]([C]([C])[C])C(=O)[O])[O];234.1403:[C]1[C][C]([C][C][C]1C(=N[C][C]([C])[C])[O])[C]N=[C][O];235.1466:[C]1[C][C]([C][C][C]1C(=N[C][C]([C])[C])[O])[C]N=[C][O];236.1498:[C]1[C][C]([C][C][C]1C(=N[C][C]([C])[C])[O])[C]N=[C][O];237.1624:[C]1[C][C]([C][C][C]1C(=N[C][C]([C])[C])[O])[C]N=[C][O];239.1791:[C]1[C][C]([C][C][C]1C(=N[C][C]([C])[C])[O])[C]N=[C][O];241.1585:[C]1[C][C]([C][C][C]1C(=N[C]([C]([C])[C])C(=O)[O])[O])[C];243.1355:[C]1[C][C]([C][C][C]1C(=N[C]C(=O)[O])[O])[C]N=[C][O];251.179:[C]1[C][C]([C][C][C]1C(=[N])[O])[C]N=C([C][C][C]([C])[C])[O];252.1849:[C]1[C][C]([C][C][C]1C(=[N])[O])[C]N=C([C][C][C]([C])[C])[O];253.1578:[C]1[C][C]([C][C][C]1C(=N[C]([C]([C])[C])C(=O)[O])[O])[C][N];253.1944:[C]1[C][C]([C][C][C]1C(=[N])[O])[C]N=C([C][C][C]([C])[C])[O];254.1617:[C]1[C][C]([C][C][C]1C(=N[C]([C]([C])[C])C(=O)[O])[O])[C][N];255.1741:[C]1[C][C]([C][C][C]1C(=N[C]([C]([C])[C])C(=O)[O])[O])[C][N];267.1739:[C]1[C][C]([C][C][C]1[C]=N[C]([C]([C])[C])C(=O)[O])[C]N=[C][O];270.1844:[C]1[C][C]([C][C][C]1C(=N[C]([C]([C])[C])[C][O])[O])[C]N=[C][O];293.2231:[C]([C][C][C]N=C([C]([C][C]([C])[C])[N])[O])[C]C(=N[C][C]([C])[C])[O];296.201:[C]1[C][C]([C][C][C]1[C]=N[C]([C]([C])[C])C(=O)[O])[C]N=C([C][N])[O];307.2415:[C]1[C][C]([C][C][C]1C(=N[C][C]([C])[C])[O])[C]N=C([C][C][C]([C])[C])[O];310.2184:[C]1[C][C]([C][C][C]1[C]=N[C]([C]([C])[C])C(=O)[O])[C]N=C([C]([C])[N])[O];335.2365:[C]1[C][C]([C][C][C]1[C]=N[C]([C]([C])[C])C(=O)[O])[C]N=C([C][C][C]([C])[C])[O];336.24:[C]1[C][C]([C][C][C]1[C]=N[C]([C]([C])[C])C(=O)[O])[C]N=C([C]([C][C][C])[N])[O];337.241:[C]1[C][C]([C][C][C]1[C]=N[C]([C]([C])[C])C(=O)[O])[C]N=C([C]([C][C][C])[N])[O];352.2633:[C]1[C][C]([C][C][C]1[C]=N[C]([C]([C])[C])C(=O)[O])[C]N=C([C]([C][C]([C])[C])[N])[O];353.2476:[C]1[C][C]([C][C][C]1C(=N[C]([C]([C])[C])C(=O)[O])[O])[C]N=C([C][C][C]([C])[C])[O];354.2506:[C]1[C][C]([C][C][C]1C(=N[C]([C]([C])[C])C(=O)[O])[O])[C]N=C([C]([C][C][C])[N])[O];355.2528:[C]1[C][C]([C][C][C]1C(=N[C]([C]([C])[C])C(=O)[O])[O])[C]N=C([C]([C][C][C])[N])[O] 369.2627566000001 CNP0339233 C19H35N3O4 81.0692:[C6H10-H]+;85.0638:[C5H7O+H]+H+;95.0857:[C7H12-H]+;100.0759:[C5H8NO+H]+H+;109.0654:[C6H11N2-2H]+;111.0799:[C7H11O]+;117.0684:[C5H9NO2+H]+H+;125.0976:[C7H13N2]+;128.0615:[C6H8NO2+H]+H+;129.0703:[C6H8NO2+2H]+H+;130.0763:[C6H10NO2+H]+H+;131.0851:[C6H10NO2+2H]+H+;142.0776:[C7H9NO2+2H]+H+;142.1222:[C8H13NO+2H]+H+;143.0848:[C7H11NO2+H]+H+;144.0921:[C7H11NO2+2H]+H+;155.0855:[C8H11NO2+H]+H+;156.0928:[C8H11NO2+2H]+H+;157.1008:[C8H13NO2+H]+H+;159.0782:[C7H11NO3+H]+H+;167.0856:[C9H13NO2]+;168.0948:[C9H14NO2]+;169.1012:[C9H14NO2]+H+;170.1082:[C9H14NO2+H]+H+;171.0832:[C8H13NO3]+;171.1164:[C9H14NO2+2H]+H+;173.0959:[C8H13NO3+H]+H+;179.0829:[C10H15NO2-2H]+;181.0994:[C9H14N2O2-H]+;182.1086:[C9H14N2O2]+;183.1172:[C9H14N2O2]+H+;184.1202:[C9H14N2O2+H]+H+;185.0934:[C9H15NO3]+;185.1318:[C9H14N2O2+2H]+H+;186.1375:[C10H17NO2+2H]+H+;187.1101:[C9H15NO3+H]+H+;193.1001:[C11H17NO2-2H]+;194.1091:[C11H17NO2-H]+;195.1167:[C11H17NO2]+;196.1227:[C11H17NO2]+H+;197.1317:[C10H17N2O2]+;198.1376:[C10H17N2O2]+H+;199.1469:[C10H17N2O2+H]+H+;200.1524:[C10H17N2O2+2H]+H+;207.1156:[C12H18NO2-H]+;208.1228:[C12H18NO2]+;209.1327:[C12H18NO2]+H+;211.1479:[C12H18NO2+2H]+H+;212.1514:[C10H17N3O2]+H+;213.1238:[C11H19NO3]+;213.1644:[C11H19N2O2+H]+H+;215.1425:[C11H19NO3+H]+H+;220.1243:[C13H20NO2-2H]+;221.1326:[C13H20NO2-H]+;223.1485:[C13H20NO2]+H+;225.1253:[C12H20NO3-H]+;225.1636:[C13H20NO2+2H]+H+;227.1432:[C12H20NO3]+H+;228.1458:[C11H18N2O3+H]+H+;234.1403:[C13H20N2O2-2H]+;235.1466:[C13H20N2O2-H]+;236.1498:[C13H20N2O2]+;237.1624:[C13H20N2O2]+H+;239.1791:[C13H20N2O2+2H]+H+;241.1585:[C13H22NO3]+H+;243.1355:[C11H16N2O4+2H]+H+;251.179:[C14H24N2O2-H]+;252.1849:[C14H24N2O2]+;253.1578:[C13H22N2O3-H]+;253.1944:[C14H24N2O2]+H+;254.1617:[C13H22N2O3]+;255.1741:[C13H22N2O3]+H+;267.1739:[C14H20N2O3+2H]+H+;270.1844:[C14H23N2O3+2H]+H+;293.2231:[C16H29N3O2-2H]+;296.201:[C15H24N3O3+H]+H+;307.2415:[C18H30N2O2]+H+;310.2184:[C16H26N3O3+H]+H+;335.2365:[C19H30N2O3]+H+;336.24:[C18H30N3O3]+;337.241:[C18H30N3O3]+H+;352.2633:[C19H33N3O3]+H+;353.2476:[C19H32N2O4]+H+;354.2506:[C18H32N3O4]+;355.2528:[C18H32N3O4]+H+ UHFFFAOYSA HISLPUFPHKNBQQ 1509.5031046034317 81.0692_60.8;85.0638_23.0;95.0857_186.8;100.0759_225.9;109.0654_65.2;111.0799_20.8;117.0684_24.8;125.0976_25.2;128.0615_26.1;129.0703_47.8;130.0763_26.5;131.0851_152.0;142.0776_60.8;142.1222_20.8;143.0848_139.0;144.0921_19.1;155.0855_152.0;156.0928_41.3;157.1008_265.0;159.0782_29.1;167.0856_42.1;168.0948_39.1;169.1012_134.6;170.1082_56.5;171.0832_17.8;171.1164_112.9;173.0959_37.8;179.0829_27.8;181.0994_40.0;182.1086_56.5;183.1172_199.8;184.1202_39.5;185.0934_30.0;185.1318_91.2;186.1375_29.5;187.1101_69.5;193.1001_29.5;194.1091_52.1;195.1167_99.9;196.1227_42.1;197.1317_156.4;198.1376_42.6;199.1469_104.2;200.1524_40.8;207.1156_47.8;208.1228_25.6;209.1327_147.7;211.1479_104.2;212.1514_33.4;213.1238_23.9;213.1644_26.1;215.1425_23.9;220.1243_20.8;221.1326_65.2;223.1485_73.8;225.1253_56.5;225.1636_47.8;227.1432_273.6;228.1458_26.1;234.1403_17.4;235.1466_43.4;236.1498_28.7;237.1624_78.2;239.1791_47.8;241.1585_36.9;243.1355_37.8;251.179_47.8;252.1849_23.9;253.1578_130.3;253.1944_20.0;254.1617_23.9;255.1741_23.9;267.1739_23.9;270.1844_65.2;293.2231_52.1;296.201_18.7;307.2415_47.8;310.2184_25.2;335.2365_999.0;336.24_265.0;337.241_26.1;352.2633_608.1;353.2476_651.5;354.2506_139.0;355.2528_38.2 85 132 734 734_CNP0339233 0.9773033119723794 0.8987484065722684 InChI=1S/C24H35NO2/c1-15(2)12-20-22-18(5)17(4)14-19-13-16(3)10-8-6-7-9-11-21(26)24(19,22)23(27)25-20/h9,11,13-15,18-20,22H,6-8,10,12H2,1-5H3,(H,25,27) 360.0;448.0;1244.0;348.0;796.0;348.0;1592.0;1392.0;796.0;1144.0;1244.0;1144.0;1044.0;796.0;960.0;696.0;1592.0;1408.0;796.0;696.0;1508.0;1244.0;1492.0;1044.0;1392.0;1492.0;796.0;1392.0;1492.0;1492.0;1144.0;1044.0;1392.0;1492.0;1592.0;1856.0;1492.0;1144.0;1392.0;1492.0;1856.0;1856.0;1492.0;1813.0;1308.0;1492.0;1244.0;1392.0;1492.0;1756.0;1856.0;1256.0;1156.0;1244.0;1392.0;1492.0;1520.0;1492.0;1144.0;1044.0;1392.0;1392.0;1492.0;1256.0;1156.0;1044.0;1044.0;1492.0;1256.0;1044.0;1144.0;1044.0;796.0;1592.0;1256.0;1256.0;1156.0;796.0;960.0;1392.0;1201.0;1001.0;1392.0;1213.0;1013.0;1592.0;808.0;808.0;808.0;908.0;796.0;1592.0;753.0;808.0;708.0;708.0 2 79.0544:[C][C][C][C][C]=[C];81.0692:[C]([C])[C]C([C])=[C];91.0541:[C]([C])=[C][C][C]=[C][C];93.0702:[C]([C])=[C][C][C]=[C][C];95.0857:[C][C][C][C]C([C])=[C];100.0759:[C]([C])[C][C]N=[C][O];105.0703:[C]([C][C][C][C]=[C])[C]=[C];106.0729:[C]([C][C][C][C]=[C])[C]=[C];107.0856:[C]([C][C][C][C]=[C])[C]=[C];109.0654:[C]([C][C][C])[C]=[C][C]=O;109.1011:[C]([C][C][C]C([C])=[C])[C];111.0799:[C]([C][C][C])[C]=[C][C]=O;119.0853:[C]([C])C([C])=[C][C][C]=[C][C];121.0658:[C]([C][C][C][C])[C]=[C][C]=O;121.1017:[C]([C][C][C]C([C])=[C])[C]=[C];122.1037:[C]([C][C][C]C([C])=[C])[C]=[C];125.0976:[C]([C][C][C][C])[C]=[C][C]=O;133.0647:[C]([C][C][C][C]=[C])[C]=[C][C]=O;133.1013:[C]([C])=[C][C][C]=C([C])[C]([C])[C];135.0794:[C]([C][C][C][C]=[C])[C]=[C][C]=O;135.1171:[C]([C])[C]C([C])=[C][C][C]=[C][C];147.1158:C([C])([C])=[C][C][C]=C([C])[C]([C])[C];149.0979:[C]([C][C][C]C([C])=[C])[C]=[C][C]=O;149.1324:[C]([C])C([C])=[C][C][C]=C([C])[C][C];155.0855:[C]([C])([C])[C][C]N=C([C][C]=O)[O];159.0782:[C](=[C])C([C]1[C][C]=C([C])[C]([C])[C]1)=O;161.0936:C1([C])=[C][C][C]2[C]([C]1[C])[C]N=C2[O];163.1106:C1([C])=[C][C][C]2[C]([C]1[C])[C]N=C2[O];167.0856:[C]([C])([C])[C][C]1[C][C]([C]=O)C(=N1)[O];168.0948:[C]([C])([C])[C][C]1[C][C]([C]=O)C(=N1)[O];169.1012:[C]([C])([C])[C][C]1[C][C]([C]=O)C(=N1)[O];171.0832:[C](=[C])C([C]1[C]([C])[C]=C([C])[C]([C])[C]1)=O;173.0959:[C]([C])=[C]C([C]1[C][C]=C([C])[C]([C])[C]1)=O;175.1111:C1([C])=[C][C][C]2[C]([C]1[C])[C]([C])N=C2[O];179.0829:[C](=[C])C([C]C(=N[C][C][C]([C])[C])[O])=O;181.0994:[C](=[C])C([C]C(=N[C][C][C]([C])[C])[O])=O;182.1086:[C]([C])([C])[C][C]1[C][C](C([C])=O)C(=N1)[O];185.0934:[C]([C])=[C]C([C]1[C]([C])[C]=C([C])[C]([C])[C]1)=O;187.1101:[C]([C])[C]=[C]C([C]1[C][C]=C([C])[C]([C])[C]1)=O;187.1479:[C]([C])([C])[C][C][C]1[C]([C])C([C])=[C][C]([C])[C]1;189.1276:C1([C])=[C][C]([C])[C]2[C]([C]1[C])[C]([C])N=C2[O];189.1625:[C][C][C][C]C([C])=[C][C][C]=C([C])[C]([C])[C];193.1001:C1([C])=[C][C]C2([C]=O)[C]([C]1[C])[C]N=C2[O];194.1091:[C]([C])=[C]C([C]C(=N[C][C][C]([C])[C])[O])=O;195.1167:[C]([C])=[C]C([C]C(=N[C][C][C]([C])[C])[O])=O;196.1227:[C]([C])([C])[C][C]1[C]([C][C])[C]([C]=O)C(=N1)[O];197.1317:[C]([C])([C])[C][C]1[C]([C][C])[C]([C]=O)C(=N1)[O];199.1469:[C]([C])([C])[C][C]1[C]2[C]([C])C([C])=[C][C][C]2[C]=N1;200.1524:[C]([C])([C])[C][C]1[C]2[C]([C])C([C])=[C][C][C]2[C]=N1;207.1156:C1([C])=[C][C]C2([C]=O)[C]([C]1[C])[C]([C])N=C2[O];208.1228:[C]([C])[C]=[C]C([C]C(=N[C][C][C]([C])[C])[O])=O;209.1327:[C]([C])[C]=[C]C([C]C(=N[C][C][C]([C])[C])[O])=O;212.1514:[C]([C])([C])[C][C]1[C]2[C]([C])C([C])=[C][C]([C])[C]2[C]=N1;213.1238:[C]([C])=[C]C([C]1[C]([C]=[C][C])[C]=C([C])[C]([C])[C]1)=O;215.1425:[C]([C])=[C][C]1[C]=C([C])[C]([C])[C]2[C]([C])N=C([C]12)[O];217.1589:[C]([C])=[C][C]1[C]=C([C])[C]([C])[C]2[C]([C])N=C([C]12)[O];220.1243:[C](=[C])C([C]1[C]([C][C])[C]([C][C]([C])[C])N=C1[O])=O;221.1326:[C](=[C])C([C]1[C]([C][C])[C]([C][C]([C])[C])N=C1[O])=O;223.1485:[C]([C][C])[C]=[C]C([C]C(=N[C][C][C]([C])[C])[O])=O;227.1432:[C]([C])([C])[C][C]1[C]2[C]([C])C([C])=[C][C]C2([C]=O)[C]=N1;228.1458:[C]([C])([C])[C][C]1[C]2[C]([C])C([C])=[C][C]C2([C]=O)[C]=N1;234.1403:[C]([C])([C])[C][C]1[C]([C]([C])C([C])=[C])[C]([C]=O)C(=N1)[O];235.1466:[C]([C])([C])[C][C]1[C]([C]([C])C([C])=[C])[C]([C]=O)C(=N1)[O];237.1624:[C]([C][C][C])[C]=[C]C([C]C(=N[C][C][C]([C])[C])[O])=O;239.1791:[C]([C])([C])[C][C]1[C]2[C]([C])C([C])=[C][C]([C]=[C][C])[C]2[C]=N1;241.1585:[C]1[C][C][C][C]=[C][C]2[C]=C([C])[C]([C])[C][C]2C([C]=[C]1)=O;243.1355:[C]([C])=[C][C]1[C]=C([C])[C]([C])[C]2[C]([C])N=C(C12[C]=O)[O];244.1673:[C]([C])[C][C]1[C]2[C]([C])C([C])=[C][C]([C]=[C][C])[C]2C(=N1)[O];249.1642:[C]([C])([C])[C][C]1[C]2[C]([C])C([C])=[C][C]C2([C]=O)C(=N1)[O];251.179:[C]([C])[C]=[C]C([C]1[C]([C][C])[C]([C][C]([C])[C])N=C1[O])=O;253.1578:[C](=[C])C(C12[C][C]=C([C])[C]([C])[C]2[C]([C][C]([C])[C])N=[C]1)=O;253.1944:[C]([C])([C])[C][C]1[C]2[C]([C])C([C])=[C][C]([C]=C([C])[C])[C]2[C]=N1;254.1617:[C](=[C])C(C12[C][C]=C([C])[C]([C])[C]2[C]([C][C]([C])[C])N=[C]1)=O;255.1741:[C]1[C][C][C]C([C])=[C][C]2[C]=C([C])[C]([C])[C][C]2C([C]=[C]1)=O;261.1609:[C]([C])([C])[C][C]1[C]2[C]([C])C([C])=[C][C]C2(C([C])=O)C(=N1)[O];263.1788:[C]([C][C])[C]=[C]C([C]1[C]([C][C])[C]([C][C]([C])[C])N=C1[O])=O;267.1739:[C]1[C][C][C]C([C])=[C][C]2[C]=C([C])[C]([C])[C]([C])[C]2C([C]=[C]1)=O;270.1844:[C]1[C][C][C]C([C])=[C][C]2[C]=C([C])[C]([C])[C]([C])[C]2C([C]=[C]1)=O;276.1823:[C]([C][C][C]C([C])=[C])[C]=[C]C([C]C(=N[C][C][C]([C])[C])[O])=O;279.1726:[C]1[C][C][C]C([C])=[C][C]2[C]=C([C])[C]([C])[C]C2(C([C]=[C]1)=O)[C]=[N];281.1879:[C]1[C][C][C]C([C])=[C][C]2[C]=C([C])[C]([C])[C]C2(C([C]=[C]1)=O)[C]=[N];291.2127:[C]([C])[C]=[C]C([C]1[C]([C]([C])C([C])=[C])[C]([C][C]([C])[C])N=C1[O])=O;293.1897:[C]1[C][C][C]C([C])=[C][C]2[C]=C([C])[C]([C])[C]3[C]N=[C]C23C([C]=[C]1)=O;296.201:[C]1[C][C][C]C([C])=[C][C]2[C]=C([C])[C]([C])[C]3[C]N=[C]C23C([C]=[C]1)=O;310.2184:[C]1[C][C][C]C([C])=[C][C]2[C]=C([C])[C]([C])[C]3[C]([C])N=[C]C23C([C]=[C]1)=O;311.236:[C]1[C][C][C]C([C])=[C][C]2[C]=C([C])[C]([C])[C]3[C]([C])N=[C]C23C([C]=[C]1)=O;317.2272:[C]([C])C([C])=[C][C]1[C]=C([C])[C]([C])[C]2[C]([C][C]([C])[C])N=C(C12[C]=O)[O];318.229:[C]([C])=[C]C(C1([C][C]=C([C])[C][C])[C]([C][C])[C]([C][C]([C])[C])N=C1[O])=O;325.2513:[C]1[C][C][C]C([C])=[C][C]2[C]=C([C])[C]([C])[C]([C][C][C]([C])[C])[C]2C([C]=[C]1)=O;335.2365:[C]1[C][C][C]C([C])=[C][C]2[C]=C([C])[C]([C])[C]3[C]([C][C][C])N=[C]C23C([C]=[C]1)=O;336.24:[C]1[C][C][C]C([C])=[C][C]2[C]=C([C])[C]([C])[C]3[C]([C][C][C])N=[C]C23C([C]=[C]1)=O;337.241:[C]1[C][C][C]C([C])=[C][C]2[C]=C([C])[C]([C])[C]3[C]([C][C][C])N=[C]C23C([C]=[C]1)=O;352.2633:[C]1[C][C][C]C([C])=[C][C]2[C]=C([C])[C]([C])[C]3[C]([C][C]([C])[C])N=[C]C23C([C]=[C]1)=O;353.2476:[C]1[C][C][C]C([C])=[C][C]2[C]=C([C])[C]([C])[C]3[C]([C][C][C])N=C(C23C([C]=[C]1)=O)[O];354.2506:[C]1[C][C][C]C([C])=[C][C]2[C]=C([C])[C]([C])[C]3[C]([C][C][C])N=C(C23C([C]=[C]1)=O)[O];355.2528:[C]1[C][C][C]C([C])=[C][C]2[C]=C([C])[C]([C])[C]3[C]([C][C][C])N=C(C23C([C]=[C]1)=O)[O] 369.26677936 CNP0191511 C24H35NO2 79.0544:[C6H9-2H]+;81.0692:[C6H10-H]+;91.0541:[C7H9-2H]+;93.0702:[C7H9]+;95.0857:[C7H12-H]+;100.0759:[C5H8NO+H]+H+;105.0703:[C8H11-2H]+;106.0729:[C8H11-H]+;107.0856:[C8H11]+;109.0654:[C7H10O-H]+;109.1011:[C8H13]+;111.0799:[C7H10O]+H+;119.0853:[C9H13-2H]+;121.0658:[C8H10O-H]+;121.1017:[C9H14-H]+;122.1037:[C9H14]+;125.0976:[C8H10O+2H]+H+;133.0647:[C9H11O-2H]+;133.1013:[C10H14-H]+;135.0794:[C9H11O]+;135.1171:[C10H15]+;147.1158:[C11H16-H]+;149.0979:[C10H14O-H]+;149.1324:[C11H17]+;155.0855:[C8H11NO2+H]+H+;159.0782:[C11H12O-H]+;161.0936:[C10H12NO-H]+;163.1106:[C10H12NO]+H+;167.0856:[C9H12NO2]+H+;168.0948:[C9H12NO2+H]+H+;169.1012:[C9H12NO2+2H]+H+;171.0832:[C12H13O-2H]+;173.0959:[C12H14O-H]+;175.1111:[C11H14NO-H]+;179.0829:[C10H13NO2]+;181.0994:[C10H13NO2+H]+H+;182.1086:[C10H13NO2+2H]+H+;185.0934:[C13H15O-2H]+;187.1101:[C13H16O-H]+;187.1479:[C14H21-2H]+;189.1276:[C12H15NO]+;189.1625:[C14H22-H]+;193.1001:[C11H12NO2+2H]+H+;194.1091:[C11H15NO2]+H+;195.1167:[C11H15NO2+H]+H+;196.1227:[C11H16NO2+H]+H+;197.1317:[C11H16NO2+2H]+H+;199.1469:[C14H19N-2H]+;200.1524:[C14H19N-H]+;207.1156:[C12H14NO2+2H]+H+;208.1228:[C12H17NO2]+H+;209.1327:[C12H17NO2+H]+H+;212.1514:[C15H20N-2H]+;213.1238:[C15H18O-H]+;215.1425:[C14H18NO-H]+;217.1589:[C14H18NO]+H+;220.1243:[C13H18NO2]+;221.1326:[C13H18NO2]+H+;223.1485:[C13H19NO2+H]+H+;227.1432:[C15H19NO-2H]+;228.1458:[C15H19NO-H]+;234.1403:[C14H20NO2]+;235.1466:[C14H20NO2]+H+;237.1624:[C14H21NO2+H]+H+;239.1791:[C17H23N-2H]+;241.1585:[C17H21O]+;243.1355:[C15H18NO2-H]+;244.1673:[C16H22NO]+;249.1642:[C15H21NO2+H]+H+;251.179:[C15H22NO2+2H]+H+;253.1578:[C17H21NO-2H]+;253.1944:[C18H25N-2H]+;254.1617:[C17H21NO-H]+;255.1741:[C18H24O-H]+;261.1609:[C16H22NO2]+H+;263.1788:[C16H24NO2]+H+;267.1739:[C19H25O-2H]+;270.1844:[C19H25O]+H+;276.1823:[C17H25NO2]+H+;279.1726:[C19H23NO-2H]+;281.1879:[C19H23NO]+;291.2127:[C18H26NO2+2H]+H+;293.1897:[C20H24NO-H]+;296.201:[C20H24NO+H]+H+;310.2184:[C21H26NO+H]+H+;311.236:[C21H26NO+2H]+H+;317.2272:[C20H29NO2+H]+H+;318.229:[C20H29NO2+2H]+H+;325.2513:[C23H34O-H]+;335.2365:[C23H30NO-H]+;336.24:[C23H30NO]+;337.241:[C23H30NO]+H+;352.2633:[C24H33NO]+H+;353.2476:[C23H32NO2-H]+;354.2506:[C23H32NO2]+;355.2528:[C23H32NO2]+H+ UHFFFAOYSA ZRIHKTRPGQFSOY 1406.548711907653 79.0544_42.1;81.0692_60.8;91.0541_121.6;93.0702_78.2;95.0857_186.8;100.0759_225.9;105.0703_147.7;106.0729_31.3;107.0856_112.9;109.0654_65.2;109.1011_82.5;111.0799_20.8;119.0853_99.9;121.0658_38.2;121.1017_38.7;122.1037_24.3;125.0976_25.2;133.0647_18.2;133.1013_69.5;135.0794_35.2;135.1171_40.4;147.1158_36.9;149.0979_20.4;149.1324_21.3;155.0855_152.0;159.0782_29.1;161.0936_25.2;163.1106_42.1;167.0856_42.1;168.0948_39.1;169.1012_134.6;171.0832_17.8;173.0959_37.8;175.1111_31.7;179.0829_27.8;181.0994_40.0;182.1086_56.5;185.0934_30.0;187.1101_69.5;187.1479_24.3;189.1276_41.7;189.1625_22.2;193.1001_29.5;194.1091_52.1;195.1167_99.9;196.1227_42.1;197.1317_156.4;199.1469_104.2;200.1524_40.8;207.1156_47.8;208.1228_25.6;209.1327_147.7;212.1514_33.4;213.1238_23.9;215.1425_23.9;217.1589_18.7;220.1243_20.8;221.1326_65.2;223.1485_73.8;227.1432_273.6;228.1458_26.1;234.1403_17.4;235.1466_43.4;237.1624_78.2;239.1791_47.8;241.1585_36.9;243.1355_37.8;244.1673_56.5;249.1642_40.0;251.179_47.8;253.1578_130.3;253.1944_20.0;254.1617_23.9;255.1741_23.9;261.1609_32.6;263.1788_21.3;267.1739_23.9;270.1844_65.2;276.1823_22.2;279.1726_34.3;281.1879_31.7;291.2127_33.4;293.1897_28.7;296.201_18.7;310.2184_25.2;311.236_19.5;317.2272_212.8;318.229_52.1;325.2513_32.1;335.2365_999.0;336.24_265.0;337.241_26.1;352.2633_608.1;353.2476_651.5;354.2506_139.0;355.2528_38.2 96 132 734 734_CNP0191511 0.933705138461777 0.8525377131950761 InChI=1S/C24H35NO2/c1-22(2)11-5-12-24(4)19(22)10-13-23(3)18-14-17(7-9-21(26)27)25-15-16(18)6-8-20(23)24/h14-15,19-20H,5-13H2,1-4H3,(H,26,27) 360.0;448.0;2020.0;348.0;1492.0;348.0;2168.0;2020.0;1920.0;1492.0;1920.0;1144.0;1244.0;1044.0;1044.0;2020.0;1244.0;1144.0;1144.0;2120.0;1920.0;1539.0;1244.0;1144.0;1044.0;1044.0;1244.0;1244.0;1144.0;1044.0;1056.0;2020.0;1144.0;1156.0;1539.0;2020.0;1244.0;1144.0;1044.0;1920.0;796.0;2021.0;1144.0;1044.0;1044.0;1044.0;1244.0;1920.0;2020.0;1244.0;1144.0;1044.0;1044.0;1592.0;1144.0;1044.0;1056.0;2120.0;1156.0;1539.0;1492.0;1256.0;1144.0;1056.0;1056.0;1492.0;2120.0;1144.0;1492.0;1244.0;1144.0;1044.0;1492.0;1056.0;1256.0;1256.0;1056.0;2020.0;1256.0;896.0;1056.0;896.0;1056.0;1156.0;1492.0;1920.0;1156.0;808.0;708.0;708.0 2 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369.26677936 CNP0250502 C24H35NO2 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79.0544_42.1;81.0692_60.8;85.0638_23.0;91.0541_121.6;93.0702_78.2;95.0857_186.8;105.0703_147.7;106.0729_31.3;107.0856_112.9;109.1011_82.5;117.0684_24.8;119.0853_99.9;121.1017_38.7;122.1037_24.3;130.0763_26.5;131.0851_152.0;133.1013_69.5;135.0794_35.2;135.1171_40.4;143.0848_139.0;144.0921_19.1;145.1005_195.5;147.1158_36.9;156.0928_41.3;157.1008_265.0;158.1051_42.1;159.0782_29.1;159.117_95.6;160.119_25.6;161.0936_25.2;163.1106_42.1;167.0856_42.1;170.1082_56.5;171.1164_112.9;172.1193_26.9;173.1329_56.5;179.0829_27.8;181.0994_40.0;184.1202_39.5;185.1318_91.2;186.1375_29.5;187.1479_24.3;189.1625_22.2;193.1001_29.5;194.1091_52.1;197.1317_156.4;198.1376_42.6;199.1469_104.2;200.1524_40.8;207.1156_47.8;211.1479_104.2;212.1514_33.4;213.1238_23.9;213.1644_26.1;215.1425_23.9;217.1589_18.7;220.1243_20.8;225.1253_56.5;225.1636_47.8;227.1432_273.6;228.1458_26.1;234.1403_17.4;235.1466_43.4;239.1791_47.8;243.1355_37.8;251.179_47.8;252.1849_23.9;253.1944_20.0;261.1609_32.6;267.1739_23.9;270.1844_65.2;279.1726_34.3;281.1879_31.7;291.2127_33.4;293.1897_28.7;293.2231_52.1;296.201_18.7;307.2415_47.8;310.2184_25.2;311.236_19.5;317.2272_212.8;318.229_52.1;325.2513_32.1;335.2365_999.0;336.24_265.0;337.241_26.1;352.2633_608.1;353.2476_651.5;354.2506_139.0;355.2528_38.2 90 132 734 734_CNP0250502 0.8836135438401419 0.7807299141996201 InChI=1S/C24H35NO2/c1-8-23(26)25(21-13-10-14-22(17-21)27-7)18-24(5,6)16-15-20(4)12-9-11-19(2)3/h10-11,13-14,16-17H,8-9,12,18H2,1-7H3 843.0;765.0;448.0;796.0;348.0;696.0;348.0;1160.0;796.0;696.0;1772.0;1160.0;853.0;753.0;405.0;653.0;796.0;696.0;612.0;1160.0;653.0;348.0;1729.0;1017.0;1117.0;917.0;1672.0;1772.0;808.0;896.0;708.0;908.0;1572.0;1672.0;1772.0;853.0;305.0;1672.0;1772.0;1017.0;348.0;448.0;1572.0;1572.0;1672.0;1772.0;796.0;896.0;1572.0;1772.0;1172.0;972.0;1072.0;696.0;796.0;1672.0;1172.0;853.0;753.0;348.0;348.0;2036.0;853.0;1060.0;653.0;712.0;808.0;708.0;708.0;712.0;1672.0;808.0;808.0;1572.0;808.0;1772.0;1172.0;753.0;808.0;405.0;1672.0;1772.0;908.0;460.0;360.0 2 77.0386:[c]1[c][c][c][c][c]1;79.0544:[C]([C])C([C])=C=[C];81.0692:[C]([C])C([C])=C=[C];91.0541:[C][C][C]C([C])=C=[C];93.0702:[C](=C=[C][C])[C]([C])[C];95.0857:[C](=C=[C][C])[C]([C])[C];100.0759:[C]([C])C(N([C])[c])=O;105.0703:[C]([C][C]C([C])=[C])=[C][C];106.0729:[C](=C=[C][C])C([C])([C])[C];107.0856:[C](=C=[C][C])C([C])([C])[C];109.0654:[c]1[c][c]c([c][c]1)O[C];109.1011:[C](=C=[C][C])C([C])([C])[C];119.0853:[C]([C][C]C([C])=C=[C])=[C][C];121.1017:[C]([C][C]C([C])=C=[C])=[C][C];122.1037:[C]([C][C]C([C])=[C])=C([C])[C];133.1013:[C][C][C]C([C])=C=[C][C]([C])[C];135.0794:[c]1[c][c]c([c]c1[N][C])O[C];135.1171:[C]([C][C]C([C])=C=[C])=C([C])[C];142.0776:[C]([C])C([N][c][c][c]O[C])=O;142.1222:[C]([C])C([N][C]C([C])([C])[C])=O;147.1158:[C][C][C]C([C])=C=[C]C([C])([C])[C];149.1324:[C][C][C]C([C])=C=[C]C([C])([C])[C];155.0855:[C]([C])C(N([C])[c][c][c]O[C])=O;156.0928:[C]([C])C(N([C])[c][c][c]O[C])=O;159.0782:[C]([C])C(N([C])c1[c][c][c][c][c]1)=O;160.119:[C]([C][C]C([C])=C=[C][C]([C])[C])=[C][C];161.0936:[C]([C])C(N([C])c1[c][c][c][c][c]1)=O;163.1106:[C]([C])C(N([C])c1[c][c][c][c][c]1)=O;167.0856:[C]([C])C(N([C])c([c])[c][c]O[C])=O;168.0948:[C]([C])C(N([C])c([c])[c][c]O[C])=O;169.1012:[C]([C])C(N([C])c([c])[c][c]O[C])=O;175.1111:[c]1[c][c]c([c]c1[N][C][C]([C])[C])O[C];179.0829:[C]([C])C([N]c1[c][c][c]c([c]1)O[C])=O;181.0994:[C]([C])C(N([C])c([c])[c]c([c])O[C])=O;182.1086:[C]([C])C(N([C])c([c])[c]c([c])O[C])=O;189.1276:[c]1[c][c]c([c]c1[N][C]C([C])([C])[C])O[C];193.1001:[C]([C])C(N([C])c1[c][c][c]c([c]1)O[C])=O;194.1091:[C]([C])C(N([C])c1[c][c][c]c([c]1)O[C])=O;195.1167:[C]([C])C(N([C][C]([C])[C])[c][c][c]O[C])=O;196.1227:[C]([C])C(N([C][C]([C])[C])[c][c][c]O[C])=O;197.1317:[C]([C])C(N([C][C]([C])[C])[c][c][c]O[C])=O;198.1376:[C]([C])C(N([C][C]([C])[C])[c][c][c]O[C])=O;207.1156:[c]1[c][c]c([c]c1N([C][C]([C])[C])[C]=O)O[C];208.1228:[c]1[c][c]c([c]c1N([C][C]([C])[C])[C]=O)O[C];209.1327:[C]([C])C(N([C][C]([C])[C])c([c])[c][c]O[C])=O;211.1479:[C]([C])C(N([C][C]([C])[C])c([c])[c][c]O[C])=O;213.1238:[C]([C])C(N([C]C([C])([C])[C])c1[c][c][c][c][c]1)=O;215.1425:[C]([C])C(N([C]C([C])([C])[C])c1[c][c][c][c][c]1)=O;217.1589:[C]([C])C(N([C]C([C])([C])[C])c1[c][c][c][c][c]1)=O;220.1243:[c]1[c][c]c([c]c1N([C][C]([C])[C])C([C])=O)O[C];221.1326:[c]1[c][c]c([c]c1N([C][C]([C])[C])C([C])=O)O[C];223.1485:[C]([C])C(N([C][C]([C])[C])c([c])[c]c([c])O[C])=O;225.1253:[C]([C])C(N([C]C([C])([C])[C]=[C])c1[c][c][c][c][c]1)=O;227.1432:[c]1[c][c]c([c]c1[N][C]C([C])([C])[C]=C=[C][C])O[C];228.1458:[c]1[c][c]c([c]c1[N][C]C([C])([C])[C]=C=[C][C])O[C];234.1403:[C]([C])C(N([C][C]([C])[C])c1[c][c][c]c([c]1)O[C])=O;235.1466:[C]([C])C(N([C][C]([C])[C])c1[c][c][c]c([c]1)O[C])=O;237.1624:[C]([C])C(N([C]C([C])([C])[C])[c][c][c][c][c]O[C])=O;241.1585:[c]1[c][c]c([c]c1[N][C]C([C])([C])[C]=C=C([C])[C])O[C];243.1355:[c]1[c][c]c([c]c1N([C]C([C])([C])[C]=[C])C([C])=O)O[C];244.1673:[c]1[c][c]c([c]c1[N][C]C([C])([C])[C]=C=C([C])[C])O[C];249.1642:[C]([C])C(N([C]C([C])([C])[C])c1[c][c][c]c([c]1)O[C])=O;253.1578:[C]([C])C(N([C]C([C])([C])[C]=C=[C][C])c1[c][c][c][c][c]1)=O;254.1617:[C]([C])C(N([C]C([C])([C])[C]=C=[C][C])c1[c][c][c][c][c]1)=O;255.1741:[C]([C])C(N([C]C([C])([C])[C]=C=[C][C])c1[c][c][c][c][c]1)=O;261.1609:[C]([C])C(N([C]C([C])([C])[C]=[C])c1[c][c][c]c([c]1)O[C])=O;263.1788:[C]([C])C(N([C]C([C])([C])[C]=C=C([C])[C])[c][c][c]O[C])=O;267.1739:[C]([C])C(N([C]C([C])([C])[C]=C=C([C])[C])c1[c][c][c][c][c]1)=O;270.1844:[C]([C])C(N([C]C([C])([C])[C]=C=C([C])[C])c1[c][c][c][c][c]1)=O;276.1823:[C]([C])C(N([C]C([C])([C])[C]=C=C([C])[C][C])[c][c][c]O[C])=O;281.1879:[C]([C])C(N([C]C([C])([C])[C]=C=C([C])[C][C])c1[c][c][c][c][c]1)=O;291.2127:[C]([C])C(N([C]C([C])([C])[C]=C=C([C])[C][C])c([c])[c][c]O[C])=O;293.1897:[C]([C])C(N([C]C([C])([C])[C]=C=C([C])[C][C][C])c1[c][c][c][c][c]1)=O;296.201:[C]([C][C]C([C])=C=[C]C([C])([C])[C][N]c1[c][c][c]c([c]1)O[C])=[C][C];310.2184:[C]([C][C]C([C])=C=[C]C([C])([C])[C]N(c1[c][c][c][c][c]1)[C]=O)=C([C])[C];311.236:[C]([C][C]C([C])=C=[C]C([C])([C])[C][N]c1[c][c][c]c([c]1)O[C])=C([C])[C];317.2272:[C]([C][C]C([C])=C=[C]C([C])([C])[C]N([c][c][c]O[C])C([C])=O)=C([C])[C];318.229:[C]([C][C]C([C])=C=[C]C([C])([C])[C]N([c][c][c]O[C])C([C])=O)=C([C])[C];325.2513:[C]([C][C]C([C])=C=[C]C([C])([C])[C]N(c1[c][c][c][c][c]1)C([C])=O)=C([C])[C];336.24:[C]([C])C(N([C]C([C])([C])[C]=C=C([C])[C][C][C]=C([C])[C])c1[c][c][c][c][c]1)=O;337.241:[C]([C])C(N([C]C([C])([C])[C]=C=C([C])[C][C][C]=C([C])[C])c1[c][c][c][c][c]1)=O;352.2633:[C]([C])[C]N([C]C([C])([C])[C]=C=C([C])[C][C][C]=C([C])[C])c1[c][c][c]c([c]1)O[C];353.2476:[C]([C][C]C([C])=C=[C]C([C])([C])[C]N(c1[c][c][c]c([c]1)O[C])C([C])=O)=C([C])[C];354.2506:[C]([C][C]C([C])=C=[C]C([C])([C])[C]N(c1[c][c][c]c([c]1)O[C])C([C])=O)=C([C])[C];355.2528:[C]([C][C]C([C])=C=[C]C([C])([C])[C]N(c1[c][c][c]c([c]1)O[C])C([C])=O)=C([C])[C] 369.26677936 CNP0236554 C24H35NO2 77.0386:[C6H3+H]+H+;79.0544:[C6H8-H]+;81.0692:[C6H8]+H+;91.0541:[C7H9-2H]+;93.0702:[C7H10-H]+;95.0857:[C7H10]+H+;100.0759:[C5H7NO+2H]+H+;105.0703:[C8H11-2H]+;106.0729:[C8H12-2H]+;107.0856:[C8H12-H]+;109.0654:[C7H7O+H]+H+;109.1011:[C8H12]+H+;119.0853:[C9H12-H]+;121.1017:[C9H12]+H+;122.1037:[C9H14]+;133.1013:[C10H15-2H]+;135.0794:[C8H9NO]+;135.1171:[C10H15]+;142.0776:[C7H9NO2+2H]+H+;142.1222:[C8H14NO+H]+H+;147.1158:[C11H17-2H]+;149.1324:[C11H17]+;155.0855:[C8H11NO2+H]+H+;156.0928:[C8H11NO2+2H]+H+;159.0782:[C10H10NO-H]+;160.119:[C12H18-2H]+;161.0936:[C10H10NO]+H+;163.1106:[C10H10NO+2H]+H+;167.0856:[C9H12NO2]+H+;168.0948:[C9H12NO2+H]+H+;169.1012:[C9H12NO2+2H]+H+;175.1111:[C11H15NO-2H]+;179.0829:[C10H12NO2]+H+;181.0994:[C10H13NO2+H]+H+;182.1086:[C10H13NO2+2H]+H+;189.1276:[C12H16NO-H]+;193.1001:[C11H14NO2]+H+;194.1091:[C11H14NO2+H]+H+;195.1167:[C11H17NO2]+;196.1227:[C11H17NO2]+H+;197.1317:[C11H17NO2+H]+H+;198.1376:[C11H17NO2+2H]+H+;207.1156:[C12H15NO2+H]+H+;208.1228:[C12H15NO2+2H]+H+;209.1327:[C12H18NO2]+H+;211.1479:[C12H18NO2+2H]+H+;213.1238:[C14H17NO-2H]+;215.1425:[C14H17NO]+;217.1589:[C14H17NO+H]+H+;220.1243:[C13H17NO2]+H+;221.1326:[C13H17NO2+H]+H+;223.1485:[C13H19NO2+H]+H+;225.1253:[C15H17NO-2H]+;227.1432:[C15H19NO-2H]+;228.1458:[C15H19NO-H]+;234.1403:[C14H20NO2]+;235.1466:[C14H20NO2]+H+;237.1624:[C14H20NO2+2H]+H+;241.1585:[C16H21NO-2H]+;243.1355:[C15H18NO2-H]+;244.1673:[C16H21NO]+H+;249.1642:[C15H21NO2+H]+H+;253.1578:[C17H20NO-H]+;254.1617:[C17H20NO]+;255.1741:[C17H20NO]+H+;261.1609:[C16H21NO2+H]+H+;263.1788:[C16H23NO2+H]+H+;267.1739:[C18H22NO-H]+;270.1844:[C18H22NO+H]+H+;276.1823:[C17H25NO2]+H+;281.1879:[C19H24NO-H]+;291.2127:[C18H26NO2+2H]+H+;293.1897:[C20H25NO-2H]+;296.201:[C20H27NO-H]+;310.2184:[C21H26NO+H]+H+;311.236:[C21H30NO-H]+;317.2272:[C20H29NO2+H]+H+;318.229:[C20H29NO2+2H]+H+;325.2513:[C22H28NO+2H]+H+;336.24:[C23H31NO-H]+;337.241:[C23H31NO]+;352.2633:[C24H35NO-H]+;353.2476:[C23H32NO2-H]+;354.2506:[C23H32NO2]+;355.2528:[C23H32NO2]+H+ UHFFFAOYSA NUZNWKXAQKKACO 1221.848792314879 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77.0386:[c]1[c][c][c][c][c]1;91.0541:[c]1[c][c]c([c][c]1)[c];106.0729:[c]1[c][c]c(c([c]1)[n+])[c];109.0654:[C]1[C]c([c])c([n+])N1[C];121.0658:[C]1[C]c([c][N])c([n+])N1[C];125.0976:[C]1[C]c([c][N])c([n+])N1[C];130.0763:[c]1[c][c]c2c([c]1)[n+][c][c][c]2;133.0647:[C]1[C]c2[c][c][c][n+]c2N1[C];142.1222:[C]([C])[C][C]N([C][C])[C][C][O];143.0848:[c]1[c][c]c2c([c]1)[n+][c]c([C])[c]2;144.0921:[c]1[c][c]c2c([c]1)[n+][c]c([C])[c]2;145.1005:[c]1[c][c][c]c([c]1)[n+][c][c][C][C];149.0979:[C]1[C]c2c([c][c][n+]c2N1[C])[N];156.0928:[c]1[c][c]c2c([c]1)[n+][c]c([C][C])[c]2;157.1008:[c]1[c][c]c2c([c]1)[n+][c]c([C][C])[c]2;158.1051:[c]1[c][c]c2c([c]1)[n+][c]c([C][C])[c]2;159.0782:[C]1[C]c2c(c([c])[c][n+]c2N1[C])[N];161.0936:[C]1[C]c2c(c([c])[c][n+]c2N1[C])[N];170.1082:[c]1[c][c]c([c][c]1)[c]c2[C][C]N([C])[c]2;171.0832:[c]1[c][c]c2c([c]1)[n+]c3c([C][C][N]3)[c]2;171.1164:[c]1[c][c]c([c][c]1)[c]c2[C][C]N([C])[c]2;172.1193:[c]1[c][c]c([c][c]1)[c]c2[C][C]N([C])[c]2;173.0959:[c]1[c][c]c2c([c]1)[n+]c(c([C])[c]2)[N][C];175.1111:[c]([c])c1[c]c(c2[C][C]N([C])c2[n+]1)[N];185.0934:[c]1[c][c]c2c([c]1)[n+]c3c([C][C][N]3)c2[N];187.1101:[c]1[c][c]c2c([c]1)[n+]c(c([C])c2[N])[N][C];225.1253:[c]1[c][c]c2c([c]1)[n+]c3c([C][C]N3[C])c2N=[C][C];234.1403:[C]([C])[C][C][N][C]C(=N[c]c1[C][C]N([C])c1[n+])[O];235.1466:[C]([C])[C][C][N][C]C(=N[c]c1[C][C]N([C])c1[n+])[O];236.1498:[C]([C])[C][C][N][C]C(=N[c]c1[C][C]N([C])c1[n+])[O];237.1624:[C]([C])[C][C][N][C]C(=N[c]c1[C][C]N([C])c1[n+])[O];239.1791:[C]([C])[C][C][N][C]C(=N[c]c1[C][C]N([C])c1[n+])[O];243.1355:[c]1[c][c]c2c([c]1)[n+]c3c([C][C]N3[C])c2N=C([C])[O];244.1673:[C]([C])[C][C]N([C][C])[C]C(=N[c]c1[c][c][c][c][c]1)[O];249.1642:[C]([C])[C][C]N([C])[C]C(=N[c]c1[C][C]N([C])c1[n+])[O];251.179:[C]([C])[C][C]N([C])[C]C(=N[c]c1[C][C]N([C])c1[n+])[O];252.1849:[C]([C])[C][C]N([C])[C]C(=N[c]c1[C][C]N([C])c1[n+])[O];253.1578:[C]([C])[C][C]N([C][C][C][C])[C][C]=N[c]c1[c][c][c][c][c]1;253.1944:[C]([C])[C][C]N([C])[C]C(=N[c]c1[C][C]N([C])c1[n+])[O];255.1741:[C]([C])[C][C]N([C][C][C][C])[C][C]=N[c]c1[c][c][c][c][c]1;261.1609:[C]([C])[C][C][N][C]C(=Nc1[c][c][n+]c2c1[C][C]N2[C])[O];263.1788:[C]([C])[C][C]N([C][C])[C]C(=N[c]c1[C][C]N([C])c1[n+])[O];270.1844:[C]([C])[C][C]N([C][C][C][C])[C][C]=N[c]c1[c][c][c][c]c1[n+];276.1823:[C]([C])[C][C]N([C])[C]C(=Nc1[c][c][n+]c2c1[C][C]N2[C])[O];291.2127:[C]([C])[C][C]N([C][C])[C]C(=Nc1[c][c][n+]c2c1[C][C]N2[C])[O];293.1897:[C]([C])[C][C][N][C][C]=Nc1c2[c][c][c][c]c2[n+]c3c1[C][C]N3[C];293.2231:[C]([C])[C][C]N([C][C][C][C])[C]C(=N[c]c1[C][C]N([C])c1[n+])[O];296.201:[C]([C])[C][C][N][C][C]=Nc1c2[c][c][c][c]c2[n+]c3c1[C][C]N3[C];307.2415:[C]([C])[C][C]N([C][C][C][C])[C]C(=N[c]c1[C][C]N([C])c1[n+][c])[O];310.2184:[C]([C])[C][C]N([C])[C][C]=Nc1c2[c][c][c][c]c2[n+]c3c1[C][C]N3[C];311.236:[C]([C])[C][C]N([C])[C][C]=Nc1c2[c][c][c][c]c2[n+]c3c1[C][C]N3[C];317.2272:[C]([C])[C][C]N([C][C][C][C])[C]C(=Nc1[c][c][n+]c2c1[C][C]N2[C])[O];318.229:[C]([C])[C][C]N([C][C][C][C])[C]C(=Nc1[c][c][n+]c2c1[C][C]N2[C])[O];325.2513:[C]([C])[C][C]N([C][C])[C][C]=Nc1c2[c][c][c][c]c2[n+]c3c1[C][C]N3[C];335.2365:[C]([C])[C][C]N([C][C][C][C])[C][C]=Nc1c2[c][c][c][c]c2[n+]c3c1[C][C][N]3;336.24:[C]([C])[C][C]N([C][C][C][C])[C][C]=Nc1c2[c][c][c][c]c2[n+]c3c1[C][C][N]3;337.241:[C]([C])[C][C]N([C][C][C][C])[C][C]=Nc1c2[c][c][c][c]c2[n+]c3c1[C][C][N]3;352.2633:[C]([C])[C][C]N([C][C][C][C])[C][C]=Nc1c2[c][c][c][c]c2[n+]c3c1[C][C]N3[C];353.2476:[C]([C])[C][C]N([C][C][C][C])[C]C(=Nc1c2[c][c][c][c]c2[n+]c3c1[C][C][N]3)[O];354.2506:[C]([C])[C][C]N([C][C][C][C])[C]C(=Nc1c2[c][c][c][c]c2[n+]c3c1[C][C][N]3)[O];355.2528:[C]([C])[C][C]N([C][C][C][C])[C]C(=Nc1c2[c][c][c][c]c2[n+]c3c1[C][C][N]3)[O] 369.26488809609 CNP0025155 C22H33N4O+ 77.0386:[C6H4]+H+;91.0541:[C7H4+2H]+H+;106.0729:[C7H5N+2H]+H+;109.0654:[C6H8N2]+H+;121.0658:[C6H8N3-H]+;125.0976:[C6H8N3+2H]+H+;130.0763:[C9H5N+2H]+H+;133.0647:[C8H8N2]+H+;142.1222:[C8H16NO]+;143.0848:[C10H7N+H]+H+;144.0921:[C10H7N+2H]+H+;145.1005:[C10H9N+H]+H+;149.0979:[C8H8N3+2H]+H+;156.0928:[C11H9N]+H+;157.1008:[C11H9N+H]+H+;158.1051:[C11H9N+2H]+H+;159.0782:[C9H9N3]+;161.0936:[C9H9N3+H]+H+;170.1082:[C12H11N]+H+;171.0832:[C11H9N2+H]+H+;171.1164:[C12H11N+H]+H+;172.1193:[C12H11N+2H]+H+;173.0959:[C11H10N2+2H]+H+;175.1111:[C10H10N3+2H]+H+;185.0934:[C11H9N3+H]+H+;187.1101:[C11H10N3+2H]+H+;225.1253:[C14H13N3+H]+H+;234.1403:[C12H20N4O-2H]+;235.1466:[C12H20N4O-H]+;236.1498:[C12H20N4O]+;237.1624:[C12H20N4O]+H+;239.1791:[C12H20N4O+2H]+H+;243.1355:[C14H15N3O+H]+H+;244.1673:[C15H20N2O]+;249.1642:[C13H22N4O-H]+;251.179:[C13H22N4O]+H+;252.1849:[C13H22N4O+H]+H+;253.1578:[C17H23N2-2H]+;253.1944:[C13H22N4O+2H]+H+;255.1741:[C17H23N2]+;261.1609:[C14H20N4O]+H+;263.1788:[C14H24N4O-H]+;270.1844:[C17H24N3]+;276.1823:[C15H22N4O+H]+H+;291.2127:[C16H24N4O+2H]+H+;293.1897:[C18H22N4-H]+;293.2231:[C16H29N4O]+;296.201:[C18H22N4+H]+H+;307.2415:[C17H29N4O+H]+H+;310.2184:[C19H24N4+H]+H+;311.236:[C19H24N4+2H]+H+;317.2272:[C18H29N4O]+;318.229:[C18H29N4O]+H+;325.2513:[C20H26N4+2H]+H+;335.2365:[C21H28N4-H]+;336.24:[C21H28N4]+;337.241:[C21H28N4]+H+;352.2633:[C22H31N4]+H+;353.2476:[C21H30N4O-H]+;354.2506:[C21H30N4O]+;355.2528:[C21H30N4O]+H+ UHFFFAOYSA OPQOYUFUFWQEFT 1175.2103518893273 77.0386_26.9;91.0541_121.6;106.0729_31.3;109.0654_65.2;121.0658_38.2;125.0976_25.2;130.0763_26.5;133.0647_18.2;142.1222_20.8;143.0848_139.0;144.0921_19.1;145.1005_195.5;149.0979_20.4;156.0928_41.3;157.1008_265.0;158.1051_42.1;159.0782_29.1;161.0936_25.2;170.1082_56.5;171.0832_17.8;171.1164_112.9;172.1193_26.9;173.0959_37.8;175.1111_31.7;185.0934_30.0;187.1101_69.5;225.1253_56.5;234.1403_17.4;235.1466_43.4;236.1498_28.7;237.1624_78.2;239.1791_47.8;243.1355_37.8;244.1673_56.5;249.1642_40.0;251.179_47.8;252.1849_23.9;253.1578_130.3;253.1944_20.0;255.1741_23.9;261.1609_32.6;263.1788_21.3;270.1844_65.2;276.1823_22.2;291.2127_33.4;293.1897_28.7;293.2231_52.1;296.201_18.7;307.2415_47.8;310.2184_25.2;311.236_19.5;317.2272_212.8;318.229_52.1;325.2513_32.1;335.2365_999.0;336.24_265.0;337.241_26.1;352.2633_608.1;353.2476_651.5;354.2506_139.0;355.2528_38.2 61 132 734 734_CNP0025155 0.8239319127060035 0.6716779973266478 InChI=1S/C24H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-25-23(26)20-21-24(25)27/h6-7,9-10,12-13,15-16,20-21H,2-5,8,11,14,17-19,22H2,1H3 843.0;448.0;796.0;348.0;696.0;348.0;1160.0;796.0;696.0;1101.0;796.0;696.0;696.0;696.0;796.0;696.0;653.0;1144.0;1244.0;1160.0;796.0;1191.0;696.0;1508.0;896.0;796.0;696.0;696.0;1244.0;896.0;796.0;696.0;1191.0;1091.0;712.0;1144.0;1244.0;896.0;796.0;1191.0;348.0;1408.0;1508.0;896.0;1555.0;796.0;1101.0;696.0;348.0;448.0;1244.0;853.0;712.0;1144.0;1244.0;1191.0;1091.0;448.0;1408.0;1555.0;1201.0;448.0;1244.0;1191.0;1508.0;1001.0;1244.0;1291.0;1191.0;1408.0;1555.0;1001.0;1191.0;1091.0;1091.0;1091.0;1244.0;1091.0;1291.0;1191.0 2 79.0544:[C]([C])=[C][C][C]=[C];81.0692:[C]([C])=[C][C][C]=[C];91.0541:[C](=[C])[C][C]=[C][C][C];93.0702:[C]([C])[C]=[C][C][C]=[C];95.0857:[C]([C])[C]=[C][C][C]=[C];100.0759:[C]([C])[C][C][N][C]=O;105.0703:[C](=[C])[C][C]=[C][C][C]=[C];106.0729:[C](=[C])[C][C]=[C][C][C]=[C];107.0856:[C](=[C])[C][C]=[C][C][C]=[C];109.1011:[C]([C])[C][C]=[C][C][C]=[C];119.0853:[C]([C])=[C][C][C]=[C][C][C]=[C];121.1017:[C]([C])=[C][C][C]=[C][C][C]=[C];122.1037:[C](=[C])[C][C]=[C][C][C][C][C];128.0615:[C]([C])[C][C]N([C]=O)[C]=O;129.0703:[C]([C])[C][C]N([C]=O)[C]=O;131.0851:[C](=[C])[C][C]=[C][C][C]=[C][C][C];133.1013:[C]([C])[C]=[C][C][C]=[C][C][C]=[C];135.0794:[C]([C])[C][C]N1[C][C]=[C]C1=O;135.1171:[C]([C])[C]=[C][C][C]=[C][C][C]=[C];142.0776:[C]([C])[C][C][C]N([C]=O)[C]=O;144.0921:[C](=[C])[C][C]=[C][C][C]=[C][C][C]=[C];145.1005:[C](=[C])[C][C]=[C][C][C]=[C][C][C]=[C];147.1158:[C](=[C])[C][C]=[C][C][C]=[C][C][C]=[C];149.1324:[C]([C])[C][C]=[C][C][C]=[C][C][C]=[C];155.0855:[C](=[C])[C][C][C][C]N([C]=O)[C]=O;158.1051:[C]([C])=[C][C][C]=[C][C][C]=[C][C][C]=[C];159.117:[C]([C])=[C][C][C]=[C][C][C]=[C][C][C]=[C];160.119:[C]([C])=[C][C][C]=[C][C][C]=[C][C][C]=[C];161.0936:[C](=[C])[C][C][C][C]N1[C][C]=[C]C1=O;163.1106:[C](=[C])[C][C][C][C]N1[C][C]=[C]C1=O;167.0856:[C]([C])[C][C][C]N1C([C]=[C]C1=O)=O;168.0948:[C]([C])=[C][C][C][C][C]N([C]=O)[C]=O;169.1012:[C]([C])=[C][C][C][C][C]N([C]=O)[C]=O;172.1193:[C]([C])[C]=[C][C][C]=[C][C][C]=[C][C][C]=[C];173.1329:[C]([C])[C]=[C][C][C]=[C][C][C]=[C][C][C]=[C];175.1111:[C]([C])=[C][C][C][C][C]N1[C][C]=[C]C1=O;179.0829:[C](=[C])[C][C][C][C]N1C([C]=[C]C1=O)=O;181.0994:[C]([C])[C]=[C][C][C][C][C]N([C]=O)[C]=O;182.1086:[C]([C])[C]=[C][C][C][C][C]N([C]=O)[C]=O;186.1375:[C]([C])[C][C]=[C][C][C]=[C][C][C]=[C][C][C]=[C];187.1101:[C]([C])[C]=[C][C][C][C][C]N1[C][C]=[C]C1=O;187.1479:[C]([C])[C][C]=[C][C][C]=[C][C][C]=[C][C][C]=[C];189.1276:[C](=[C])[C][C]=[C][C][C][C][C][N]C([C]=[C])=O;189.1625:[C]([C])[C][C]=[C][C][C]=[C][C][C]=[C][C][C]=[C];193.1001:[C]([C])=[C][C][C][C][C]N1C([C]=[C]C1=O)=O;194.1091:[C]([C])=[C][C][C][C][C]N1C([C]=[C]C1=O)=O;195.1167:[C](=[C])[C][C]=[C][C][C][C][C]N([C]=O)[C]=O;200.1524:[C](=[C])[C][C]=[C][C][C]=[C][C][C]=[C][C][C][C][C];207.1156:[C]([C])[C]=[C][C][C][C][C]N1C([C]=[C]C1=O)=O;208.1228:[C]([C])=[C][C][C]=[C][C][C][C][C]N([C]=O)[C]=O;209.1327:[C]([C])=[C][C][C]=[C][C][C][C][C]N([C]=O)[C]=O;215.1425:[C]([C])=[C][C][C]=[C][C][C][C][C]N1[C][C]=[C]C1=O;217.1589:[C]([C])=[C][C][C]=[C][C][C][C][C]N1[C][C]=[C]C1=O;220.1243:[C](=[C])[C][C]=[C][C][C][C][C]N1C([C]=[C]C1=O)=O;221.1326:[C]([C])[C]=[C][C][C]=[C][C][C][C][C]N([C]=O)[C]=O;227.1432:[C]([C])[C]=[C][C][C]=[C][C][C][C][C]N1[C][C]=[C]C1=O;228.1458:[C](=[C])[C][C]=[C][C][C]=[C][C][C][C][C][N]C([C]=[C])=O;234.1403:[C]([C])=[C][C][C]=[C][C][C][C][C]N1C([C]=[C]C1=O)=O;235.1466:[C](=[C])[C][C]=[C][C][C]=[C][C][C][C][C]N([C]=O)[C]=O;241.1585:[C](=[C])[C][C]=[C][C][C]=[C][C][C][C][C]N1[C][C]=[C]C1=O;243.1355:[C](=[C])[C][C]=[C][C][C]=[C][C][C][C][C]N([C]=O)C([C])=O;244.1673:[C](=[C])[C][C]=[C][C][C]=[C][C][C]=[C][C][C][C][C][N][C]=O;249.1642:[C]([C])=[C][C][C]=[C][C][C]=[C][C][C][C][C]N([C]=O)[C]=O;254.1617:[C]([C])=[C][C][C]=[C][C][C]=[C][C][C][C][C]N1[C][C]=[C]C1=O;255.1741:[C]([C])=[C][C][C]=[C][C][C]=[C][C][C][C][C]N1[C][C]=[C]C1=O;261.1609:[C]([C])[C]=[C][C][C]=[C][C][C]=[C][C][C][C][C]N([C]=O)[C]=O;267.1739:[C]([C])[C]=[C][C][C]=[C][C][C]=[C][C][C][C][C]N1[C][C]=[C]C1=O;270.1844:[C](=[C])[C][C]=[C][C][C]=[C][C][C]=[C][C][C][C][C][N]C([C]=[C])=O;281.1879:[C](=[C])[C][C]=[C][C][C]=[C][C][C]=[C][C][C][C][C]N1[C][C]=[C]C1=O;296.201:[C]([C])=[C][C][C]=[C][C][C]=[C][C][C]=[C][C][C][C][C]N1[C][C]=[C]C1=O;310.2184:[C]([C])[C]=[C][C][C]=[C][C][C]=[C][C][C]=[C][C][C][C][C]N1[C][C]=[C]C1=O;311.236:[C]([C])[C]=[C][C][C]=[C][C][C]=[C][C][C]=[C][C][C][C][C]N1[C][C]=[C]C1=O;317.2272:[C]([C])[C][C]=[C][C][C]=[C][C][C]=[C][C][C]=[C][C][C][C][C]N([C]=O)[C]=O;325.2513:[C]([C])[C][C]=[C][C][C]=[C][C][C]=[C][C][C]=[C][C][C][C][C]N1[C][C]=[C]C1=O;336.24:[C]([C])[C][C][C]=[C][C][C]=[C][C][C]=[C][C][C]=[C][C][C][C][C]N1[C][C]=[C]C1=O;337.241:[C]([C])[C][C][C]=[C][C][C]=[C][C][C]=[C][C][C]=[C][C][C][C][C]N1[C][C]=[C]C1=O;352.2633:[C]([C])[C][C][C][C]=[C][C][C]=[C][C][C]=[C][C][C]=[C][C][C][C][C]N1[C][C]=[C]C1=O;353.2476:[C]([C])[C][C][C]=[C][C][C]=[C][C][C]=[C][C][C]=[C][C][C][C][C]N1C([C]=[C]C1=O)=O;354.2506:[C]([C])[C][C][C]=[C][C][C]=[C][C][C]=[C][C][C]=[C][C][C][C][C]N1C([C]=[C]C1=O)=O;355.2528:[C]([C])[C][C][C]=[C][C][C]=[C][C][C]=[C][C][C]=[C][C][C][C][C]N1C([C]=[C]C1=O)=O 369.26677936 CNP0347548 C24H35NO2 79.0544:[C6H8-H]+;81.0692:[C6H8]+H+;91.0541:[C7H9-2H]+;93.0702:[C7H10-H]+;95.0857:[C7H10]+H+;100.0759:[C5H8NO+H]+H+;105.0703:[C8H10-H]+;106.0729:[C8H10]+;107.0856:[C8H10]+H+;109.1011:[C8H12]+H+;119.0853:[C9H12-H]+;121.1017:[C9H12]+H+;122.1037:[C9H14]+;128.0615:[C6H8NO2+H]+H+;129.0703:[C6H8NO2+2H]+H+;131.0851:[C10H13-2H]+;133.1013:[C10H14-H]+;135.0794:[C8H10NO-H]+;135.1171:[C10H14]+H+;142.0776:[C7H9NO2+2H]+H+;144.0921:[C11H14-2H]+;145.1005:[C11H14-H]+;147.1158:[C11H14]+H+;149.1324:[C11H16]+H+;155.0855:[C8H10NO2+2H]+H+;158.1051:[C12H16-2H]+;159.117:[C12H16-H]+;160.119:[C12H16]+;161.0936:[C10H12NO-H]+;163.1106:[C10H12NO]+H+;167.0856:[C9H11NO2+H]+H+;168.0948:[C9H12NO2+H]+H+;169.1012:[C9H12NO2+2H]+H+;172.1193:[C13H18-2H]+;173.1329:[C13H18-H]+;175.1111:[C11H14NO-H]+;179.0829:[C10H12NO2]+H+;181.0994:[C10H13NO2+H]+H+;182.1086:[C10H13NO2+2H]+H+;186.1375:[C14H20-2H]+;187.1101:[C12H15NO-2H]+;187.1479:[C14H20-H]+;189.1276:[C12H16NO-H]+;189.1625:[C14H20]+H+;193.1001:[C11H14NO2]+H+;194.1091:[C11H14NO2+H]+H+;195.1167:[C11H14NO2+2H]+H+;200.1524:[C15H22-2H]+;207.1156:[C12H15NO2+H]+H+;208.1228:[C12H16NO2+H]+H+;209.1327:[C12H16NO2+2H]+H+;215.1425:[C14H18NO-H]+;217.1589:[C14H18NO]+H+;220.1243:[C13H16NO2+H]+H+;221.1326:[C13H17NO2+H]+H+;227.1432:[C15H19NO-2H]+;228.1458:[C15H20NO-2H]+;234.1403:[C14H18NO2+H]+H+;235.1466:[C14H18NO2+2H]+H+;241.1585:[C16H20NO-H]+;243.1355:[C15H19NO2-2H]+;244.1673:[C16H22NO]+;249.1642:[C15H20NO2+2H]+H+;254.1617:[C17H22NO-2H]+;255.1741:[C17H22NO-H]+;261.1609:[C16H21NO2+H]+H+;267.1739:[C18H23NO-2H]+;270.1844:[C18H24NO]+;281.1879:[C19H24NO-H]+;296.201:[C20H26NO]+;310.2184:[C21H28NO]+;311.236:[C21H28NO]+H+;317.2272:[C20H28NO2+2H]+H+;325.2513:[C22H30NO]+H+;336.24:[C23H32NO-2H]+;337.241:[C23H32NO-H]+;352.2633:[C24H35NO-H]+;353.2476:[C23H32NO2-H]+;354.2506:[C23H32NO2]+;355.2528:[C23H32NO2]+H+ UHFFFAOYSA GZNZRHSGGQUYAP 1051.1816377618702 79.0544_42.1;81.0692_60.8;91.0541_121.6;93.0702_78.2;95.0857_186.8;100.0759_225.9;105.0703_147.7;106.0729_31.3;107.0856_112.9;109.1011_82.5;119.0853_99.9;121.1017_38.7;122.1037_24.3;128.0615_26.1;129.0703_47.8;131.0851_152.0;133.1013_69.5;135.0794_35.2;135.1171_40.4;142.0776_60.8;144.0921_19.1;145.1005_195.5;147.1158_36.9;149.1324_21.3;155.0855_152.0;158.1051_42.1;159.117_95.6;160.119_25.6;161.0936_25.2;163.1106_42.1;167.0856_42.1;168.0948_39.1;169.1012_134.6;172.1193_26.9;173.1329_56.5;175.1111_31.7;179.0829_27.8;181.0994_40.0;182.1086_56.5;186.1375_29.5;187.1101_69.5;187.1479_24.3;189.1276_41.7;189.1625_22.2;193.1001_29.5;194.1091_52.1;195.1167_99.9;200.1524_40.8;207.1156_47.8;208.1228_25.6;209.1327_147.7;215.1425_23.9;217.1589_18.7;220.1243_20.8;221.1326_65.2;227.1432_273.6;228.1458_26.1;234.1403_17.4;235.1466_43.4;241.1585_36.9;243.1355_37.8;244.1673_56.5;249.1642_40.0;254.1617_23.9;255.1741_23.9;261.1609_32.6;267.1739_23.9;270.1844_65.2;281.1879_31.7;296.201_18.7;310.2184_25.2;311.236_19.5;317.2272_212.8;325.2513_32.1;336.24_265.0;337.241_26.1;352.2633_608.1;353.2476_651.5;354.2506_139.0;355.2528_38.2 80 132 734 734_CNP0347548 0.7983312021173102 0.6325153284468743 InChI=1S/C24H35NO2/c1-4-27-22(26)18(15-25)20-11-10-19-17-9-8-16-7-5-6-13-23(16,2)21(17)12-14-24(19,20)3/h16-17,19,21H,4-14H2,1-3H3 843.0;448.0;1244.0;348.0;1044.0;348.0;1244.0;796.0;1508.0;1244.0;796.0;1144.0;1492.0;1392.0;1244.0;1244.0;1439.0;1044.0;1244.0;1144.0;1044.0;796.0;1156.0;1508.0;1056.0;1256.0;1244.0;1144.0;1044.0;1156.0;1056.0;1244.0;1244.0;1144.0;1044.0;1639.0;1044.0;1439.0;1244.0;796.0;1492.0;1244.0;1144.0;1044.0;796.0;1492.0;1156.0;1056.0;1256.0;696.0;796.0;1156.0;1056.0;1492.0;1144.0;1639.0;1144.0;1439.0;1244.0;1144.0;1639.0;796.0;1156.0;1156.0;1156.0;908.0;1203.0;708.0;808.0;1492.0;360.0;1291.0;1191.0 2 79.0544:[C]1[C][C][C][C][C]1;81.0692:[C]1[C][C][C][C][C]1;93.0702:[C]1[C][C][C]([C])[C][C]1;95.0857:[C]1[C][C][C][C]([C])[C]1;106.0729:[C]1[C][C]C([C])([C][C])[C]1;107.0856:[C]1[C][C][C]([C][C])[C][C]1;109.1011:[C]1[C][C][C]([C])[C]([C])[C]1;117.0684:[C]1[C][C][C]([C])C1=[C]C#N;121.1017:[C]1[C][C]C([C])([C][C])[C][C]1;122.1037:[C]1[C][C]C([C])([C][C])[C][C]1;130.0763:[C]1[C][C]C([C])([C])C1=[C]C#N;133.1013:[C]1[C][C][C]2[C][C][C][C][C]2[C]1;135.0794:[C]([C])O[C]C(C#N)=[C][C][C];135.1171:[C]1[C][C][C]2[C][C][C][C][C]2[C]1;144.0921:[C]1[C][C]C([C])([C][C])C1=[C]C#N;145.1005:[C]1[C][C]C([C])([C][C])C1=[C]C#N;147.1158:[C]1[C][C]C([C])([C][C])C1=[C]C#N;149.1324:[C]1[C][C][C]2[C][C][C][C]C2([C])[C]1;159.0782:[C]1[C][C]C([C])([C])C1=C(C#N)[C]=O;160.119:[C]([C])[C]1[C]2[C][C][C]C2([C])[C][C][C]1;161.0936:[C]1[C][C]C([C])([C])C1=C(C#N)[C]=O;163.1106:[C]1[C][C]C([C])([C])C1=C(C#N)[C]=O;170.1082:[C]1[C][C]2[C][C][C][C]C2([C])C1=[C]C#N;171.1164:[C]1[C][C]2[C][C][C][C]C2([C])C1=[C]C#N;172.1193:[C]1[C][C]2[C][C][C][C]C2([C])C1=[C]C#N;173.0959:[C]1[C][C]C([C])([C][C])C1=C(C#N)[C]=O;175.1111:[C]1[C][C]C([C])([C][C])C1=C(C#N)[C]=O;179.0829:[C]1[C][C][C]([C])C1=C(C#N)C(=O)O[C];184.1202:[C]1[C][C]2[C]([C])[C][C][C]C2([C])C1=[C]C#N;185.1318:[C]1[C][C]2[C]([C])[C][C][C]C2([C])C1=[C]C#N;186.1375:[C]1[C][C]2[C]([C])[C][C][C]C2([C])C1=[C]C#N;187.1101:[C]([C])O[C]C(C#N)=C1[C][C][C]C1([C])[C];187.1479:[C]1[C][C]2[C]([C])[C][C][C]C2([C])C1=[C]C#N;189.1276:[C]([C])O[C]C(C#N)=C1[C][C][C]C1([C])[C];189.1625:[C]1[C][C]2[C]([C])[C][C][C]C2([C])C1=[C]C#N;193.1001:[C]([C])OC(C(C#N)=C1[C][C][C][C]1[C])=O;194.1091:[C]([C])OC(C(C#N)=C([C])[C]([C])[C][C])=O;198.1376:[C]([C])[C]1[C]2[C][C]C(=[C]C#N)C2([C])[C][C][C]1;199.1469:[C]([C])[C]1[C]2[C][C]C(=[C]C#N)C2([C])[C][C][C]1;200.1524:[C]([C])[C]1[C]2[C][C]C(=[C]C#N)C2([C])[C][C][C]1;207.1156:[C]([C])OC(C(C#N)=C1[C][C][C]C1([C])[C])=O;208.1228:[C]([C])OC(C(C#N)=C([C][C])[C]([C])[C][C])=O;213.1238:[C]1[C][C]2[C]([C])[C][C][C]C2([C])C1=C(C#N)[C]=O;215.1425:[C]1[C][C]2[C]([C])[C][C][C]C2([C])C1=C(C#N)[C]=O;217.1589:[C]1[C][C]2[C]([C])[C][C][C]C2([C])C1=C(C#N)[C]=O;220.1243:[C]([C])OC(C(C#N)=C1[C][C][C]C1([C])[C][C])=O;221.1326:[C]([C])OC(C(C#N)=C1[C][C][C]C1([C])[C][C])=O;227.1432:[C]([C])[C]1[C]2[C][C]C(=C(C#N)[C]=O)C2([C])[C][C][C]1;228.1458:[C]([C])[C]1[C]2[C][C]C(=C(C#N)[C]=O)C2([C])[C][C][C]1;234.1403:[C]([C])OC(C(C#N)=C1[C][C][C]([C][C])C1([C])[C])=O;239.1791:[C]1[C][C][C]([C])[C]2[C][C]C3([C])[C]([C][C]C3=[C]C#N)[C]12;241.1585:[C]([C])O[C]C(C#N)=C1[C][C][C]2[C]([C])[C][C][C]C21[C];243.1355:[C]1[C][C]2[C]([C])[C][C][C]C2([C])C1=C(C#N)C(=O)O[C];244.1673:[C]([C])O[C]C(C#N)=C1[C][C][C]2[C]([C])[C][C][C]C21[C];252.1849:[C]1[C][C]([C])[C]([C])[C]2[C][C]C3([C])[C]([C][C]C3=[C]C#N)[C]12;253.1944:[C]1[C][C]([C])[C]([C])[C]2[C][C]C3([C])[C]([C][C]C3=[C]C#N)[C]12;255.1741:[C]([C])O[C]C(C#N)=C1[C][C][C]2[C]([C][C])[C][C][C]C21[C];261.1609:[C]([C])OC(C(C#N)=C1[C][C][C]2[C]([C])[C][C][C]C21[C])=O;267.1739:[C]1[C][C][C]([C])[C]2[C][C]C3([C])[C]([C][C]C3=C(C#N)[C]=O)[C]12;270.1844:[C]1[C][C][C]([C])[C]2[C][C]C3([C])[C]([C][C]C3=C(C#N)[C]=O)[C]12;281.1879:[C]1[C][C]([C])[C]([C])[C]2[C][C]C3([C])[C]([C][C]C3=C(C#N)[C]=O)[C]12;296.201:[C]1[C][C][C]2[C][C][C]3[C]4[C][C]C(=[C][C]=O)C4([C])[C][C][C]3C2([C])[C]1;307.2415:[C]1[C][C][C]2[C][C][C]3[C]4[C][C]C(=C(C#N)[C])C4([C])[C][C][C]3C2([C])[C]1;310.2184:[C]1[C][C][C]2[C][C][C]3[C]4[C][C]C(=C(C#N)[C]=O)C4([C])[C][C][C]3[C]2[C]1;311.236:[C]1[C][C][C]2[C][C][C]3[C]4[C][C]C(=C(C#N)[C]=O)C4([C])[C][C][C]3[C]2[C]1;317.2272:[C]([C])OC(C(C#N)=C([C])[C]([C])[C][C][C]C1([C])[C][C][C][C][C]1[C])=O;325.2513:[C]1[C][C][C]2[C][C][C]3[C]4[C][C]C(=C(C#N)[C]=O)C4([C])[C][C][C]3C2([C])[C]1;336.24:[C]1[C][C][C]2[C][C][C]3[C]4[C][C]C(=C(C#N)[C]O[C])C4([C])[C][C][C]3C2([C])[C]1;337.241:[C]1[C][C][C]2[C][C][C]3[C]4[C][C]C(=C(C#N)[C]O[C])C4([C])[C][C][C]3C2([C])[C]1;352.2633:[C]([C])O[C]C(C#N)=C1[C][C][C]2[C]3[C][C][C]4[C][C][C][C]C4([C])[C]3[C][C]C21[C];353.2476:[C]1[C][C][C]2[C][C][C]3[C]4[C][C]C(=C(C#N)C(=O)O[C])C4([C])[C][C][C]3C2([C])[C]1;354.2506:[C]1[C][C][C]2[C][C][C]3[C]4[C][C]C(=C(C#N)C(=O)O[C])C4([C])[C][C][C]3C2([C])[C]1;355.2528:[C]1[C][C][C]2[C][C][C]3[C]4[C][C]C(=C(C#N)C(=O)O[C])C4([C])[C][C][C]3C2([C])[C]1 369.26677936 CNP0360189 C24H35NO2 79.0544:[C6H9-2H]+;81.0692:[C6H9]+;93.0702:[C7H11-2H]+;95.0857:[C7H12-H]+;106.0729:[C8H12-2H]+;107.0856:[C8H13-2H]+;109.1011:[C8H14-H]+;117.0684:[C8H8N-H]+;121.1017:[C9H14-H]+;122.1037:[C9H14]+;130.0763:[C9H10N-2H]+;133.1013:[C10H15-2H]+;135.0794:[C8H9NO]+;135.1171:[C10H15]+;144.0921:[C10H12N-2H]+;145.1005:[C10H12N-H]+;147.1158:[C10H12N]+H+;149.1324:[C11H18-H]+;159.0782:[C10H10NO-H]+;160.119:[C12H18-2H]+;161.0936:[C10H10NO]+H+;163.1106:[C10H10NO+2H]+H+;170.1082:[C12H14N-2H]+;171.1164:[C12H14N-H]+;172.1193:[C12H14N]+;173.0959:[C11H12NO-H]+;175.1111:[C11H12NO]+H+;179.0829:[C10H10NO2+2H]+H+;184.1202:[C13H16N-2H]+;185.1318:[C13H16N-H]+;186.1375:[C13H16N]+;187.1101:[C12H15NO-2H]+;187.1479:[C13H16N]+H+;189.1276:[C12H15NO]+;189.1625:[C13H16N+2H]+H+;193.1001:[C11H13NO2+H]+H+;194.1091:[C11H14NO2+H]+H+;198.1376:[C14H18N-2H]+;199.1469:[C14H18N-H]+;200.1524:[C14H18N]+;207.1156:[C12H15NO2+H]+H+;208.1228:[C12H16NO2+H]+H+;213.1238:[C14H16NO-H]+;215.1425:[C14H16NO]+H+;217.1589:[C14H16NO+2H]+H+;220.1243:[C13H17NO2]+H+;221.1326:[C13H17NO2+H]+H+;227.1432:[C15H18NO-H]+;228.1458:[C15H18NO]+;234.1403:[C14H18NO2+H]+H+;239.1791:[C17H22N-H]+;241.1585:[C16H21NO-2H]+;243.1355:[C15H18NO2-H]+;244.1673:[C16H21NO]+H+;252.1849:[C18H24N-2H]+;253.1944:[C18H24N-H]+;255.1741:[C17H23NO-2H]+;261.1609:[C16H21NO2+H]+H+;267.1739:[C18H22NO-H]+;270.1844:[C18H22NO+H]+H+;281.1879:[C19H24NO-H]+;296.201:[C21H30O-2H]+;307.2415:[C22H30N-H]+;310.2184:[C21H27NO]+H+;311.236:[C21H27NO+H]+H+;317.2272:[C20H29NO2+H]+H+;325.2513:[C22H30NO]+H+;336.24:[C23H32NO-2H]+;337.241:[C23H32NO-H]+;352.2633:[C24H35NO-H]+;353.2476:[C23H32NO2-H]+;354.2506:[C23H32NO2]+;355.2528:[C23H32NO2]+H+ UHFFFAOYSA YDVVOXNUMWFYCY 989.8917360887236 79.0544_42.1;81.0692_60.8;93.0702_78.2;95.0857_186.8;106.0729_31.3;107.0856_112.9;109.1011_82.5;117.0684_24.8;121.1017_38.7;122.1037_24.3;130.0763_26.5;133.1013_69.5;135.0794_35.2;135.1171_40.4;144.0921_19.1;145.1005_195.5;147.1158_36.9;149.1324_21.3;159.0782_29.1;160.119_25.6;161.0936_25.2;163.1106_42.1;170.1082_56.5;171.1164_112.9;172.1193_26.9;173.0959_37.8;175.1111_31.7;179.0829_27.8;184.1202_39.5;185.1318_91.2;186.1375_29.5;187.1101_69.5;187.1479_24.3;189.1276_41.7;189.1625_22.2;193.1001_29.5;194.1091_52.1;198.1376_42.6;199.1469_104.2;200.1524_40.8;207.1156_47.8;208.1228_25.6;213.1238_23.9;215.1425_23.9;217.1589_18.7;220.1243_20.8;221.1326_65.2;227.1432_273.6;228.1458_26.1;234.1403_17.4;239.1791_47.8;241.1585_36.9;243.1355_37.8;244.1673_56.5;252.1849_23.9;253.1944_20.0;255.1741_23.9;261.1609_32.6;267.1739_23.9;270.1844_65.2;281.1879_31.7;296.201_18.7;307.2415_47.8;310.2184_25.2;311.236_19.5;317.2272_212.8;325.2513_32.1;336.24_265.0;337.241_26.1;352.2633_608.1;353.2476_651.5;354.2506_139.0;355.2528_38.2 73 132 734 734_CNP0360189 0.8221429660403164 0.5815658916887885 InChI=1S/C24H35NO2/c1-20(2)9-5-10-21(3)11-6-12-22(4)13-7-14-23(18-26)15-8-16-24(17-25)19-27/h8-9,11,13,15-19H,5-7,10,12,14,25H2,1-4H3 843.0;305.0;1160.0;348.0;796.0;348.0;896.0;1160.0;796.0;896.0;796.0;696.0;696.0;896.0;796.0;796.0;448.0;896.0;1160.0;696.0;796.0;1160.0;696.0;796.0;796.0;696.0;1555.0;796.0;348.0;896.0;696.0;796.0;712.0;796.0;696.0;448.0;896.0;448.0;1555.0;917.0;1355.0;896.0;712.0;796.0;1160.0;960.0;960.0;696.0;1248.0;1148.0;1048.0 2 79.0544:[C][C][C]C([C])=[C];81.0692:[C]([C])C([C])=[C][C];85.0638:[C]([C])C(=[C])[C]=O;93.0702:[C][C][C]C([C])=[C][C];95.0857:[C]([C])C([C])=[C][C][C];106.0729:[C]([C][C]C([C])=[C])=[C][C];107.0856:[C]([C][C]C([C])=[C])=[C][C];109.0654:[C]([C])C(=[C][C]=[C])[C]=O;109.1011:[C]([C][C]C([C])=[C])=[C][C];111.0799:[C]([C])C(=[C][C]=[C])[C]=O;121.0658:[C]([C][C]C(=[C])[C]=O)=[C][C];121.1017:[C]([C][C]C([C])=[C])=C([C])[C];122.1037:[C]([C][C]C([C])=[C])=C([C])[C];125.0976:[C]([C][C]C(=[C])[C]=O)=[C][C];133.0647:[C]([C][C]C(=[C][C])[C]=O)=[C][C];135.0794:[C]([C]=[C]C(=[C][N])[C]=O)=[C][C];135.1171:[C]([C])C([C])=[C][C][C]C([C])=[C];147.1158:[C][C][C]C([C])=[C][C][C]C([C])=[C];149.0979:[C]([C][C]C(=[C][C]=[C])[C]=O)=[C][C];149.1324:[C]([C])C([C])=[C][C][C]C([C])=[C][C];161.0936:[C]([C][C]C(=[C][C]=[C])[C]=O)=C([C])[C];163.1106:[C]([C][C]C(=[C][C]=[C])[C]=O)=C([C])[C];173.0959:[C][C][C]C(=[C][C]=[C]C(=[C][N])[C]=O)[C];175.1111:[C]([C])C([C])=[C][C][C]C(=[C][C]=[C])[C]=O;179.0829:[C]([C])C(=[C][C]=[C]C(=[C][N])[C]=O)[C]=O;187.1101:[C]([C][C][C]=[C][C]=[C]C(=[C][N])[C]=O)=[C][C];189.1276:[C]([C][C][C]=[C][C]=[C]C(=[C][N])[C]=O)=[C][C];189.1625:[C]([C][C]C([C])=[C][C][C]C([C])=[C][C])=[C][C];193.1001:[C][C][C]C(=[C][C]=[C]C(=[C][N])[C]=O)[C]=O;215.1425:[C]([C][C]C([C])=[C][C][C]C(=[C][C]=[C])[C]=O)=[C][C];217.1589:[C]([C])C([C])=[C][C][C][C]=[C][C]=[C]C(=[C][N])[C]=O;220.1243:[C]([C][C]C(=[C][C]=[C]C(=[C][N])[C]=O)[C]=O)=[C][C];228.1458:[C]([C][C]C([C])=[C][C][C]C(=[C][C]=[C])[C]=O)=C([C])[C];234.1403:[C]([C][C]C(=[C][C]=[C]C(=[C][N])[C]=O)[C]=O)=C([C])[C];241.1585:[C][C][C]C([C])=[C][C][C]C(=[C][C]=[C]C(=[C][N])[C]=O)[C];243.1355:[C][C][C]C([C])=[C][C][C]C(=[C][C]=[C]C(=[C])[C]=O)[C]=O;244.1673:[C][C][C]C([C])=[C][C][C]C(=[C][C]=[C]C(=[C][N])[C]=O)[C];255.1741:[C]([C][C]C([C])=[C][C][C][C]=[C][C]=[C]C(=[C][N])[C]=O)=[C][C];261.1609:[C][C][C]C([C])=[C][C][C]C(=[C][C]=[C]C(=[C][N])[C]=O)[C]=O;270.1844:[C]([C][C]C([C])=[C][C][C][C]=[C][C]=[C]C(=[C][N])[C]=O)=C([C])[C];296.201:[C][C][C]C([C])=[C][C][C]C([C])=[C][C][C][C]=[C][C]=[C]C(=[C][N])[C]=O;310.2184:[C]([C][C]C([C])=[C][C][C]C([C])=[C][C][C][C]=[C][C]=[C][C][C]=O)=C([C])[C];311.236:[C]([C][C]C([C])=[C][C][C]C([C])=[C][C][C][C]=[C][C]=[C][C][C]=O)=C([C])[C];325.2513:[C]([C][C]C([C])=[C][C][C]C([C])=[C][C][C][C]=[C][C]=[C]C(=[C][N])[C]=O)=[C][C];335.2365:[C]([C][C]C([C])=[C][C][C]C([C])=[C][C][C]C(=[C][C]=[C]C(=[C])[C]=O)[C])=C([C])[C];336.24:[C]([C][C]C([C])=[C][C][C]C([C])=[C][C][C]C(=[C][C]=[C]C(=[C])[C]=O)[C])=C([C])[C];337.241:[C]([C][C]C([C])=[C][C][C]C([C])=[C][C][C]C(=[C][C]=[C]C(=[C])[C]=O)[C])=C([C])[C];352.2633:[C]([C][C]C([C])=[C][C][C]C([C])=[C][C][C]C(=[C][C]=[C]C(=[C][N])[C]=O)[C])=C([C])[C];353.2476:[C]([C][C]C([C])=[C][C][C]C([C])=[C][C][C]C(=[C][C]=[C]C(=[C])[C]=O)[C]=O)=C([C])[C];354.2506:[C]([C][C]C([C])=[C][C][C]C([C])=[C][C][C]C(=[C][C]=[C]C(=[C][N])[C]=O)[C]=O)=[C][C];355.2528:[C]([C][C]C([C])=[C][C][C]C([C])=[C][C][C]C(=[C][C]=[C]C(=[C][N])[C]=O)[C]=O)=[C][C] 369.26677936 CNP0436109 C24H35NO2 79.0544:[C6H9-2H]+;81.0692:[C6H10-H]+;85.0638:[C5H6O+2H]+H+;93.0702:[C7H11-2H]+;95.0857:[C7H12-H]+;106.0729:[C8H12-2H]+;107.0856:[C8H12-H]+;109.0654:[C7H8O]+H+;109.1011:[C8H12]+H+;111.0799:[C7H8O+2H]+H+;121.0658:[C8H10O-H]+;121.1017:[C9H14-H]+;122.1037:[C9H15-H]+;125.0976:[C8H10O+2H]+H+;133.0647:[C9H11O-2H]+;135.0794:[C8H9NO]+;135.1171:[C10H16-H]+;147.1158:[C11H17-2H]+;149.0979:[C10H12O]+H+;149.1324:[C11H18-H]+;161.0936:[C11H14O-H]+;163.1106:[C11H14O]+H+;173.0959:[C11H13NO-2H]+;175.1111:[C12H16O-H]+;179.0829:[C10H12NO2]+H+;187.1101:[C12H15NO-2H]+;189.1276:[C12H15NO]+;189.1625:[C14H22-H]+;193.1001:[C11H13NO2+H]+H+;215.1425:[C15H20O-H]+;217.1589:[C14H19NO]+;220.1243:[C13H16NO2+H]+H+;228.1458:[C16H22O-2H]+;234.1403:[C14H18NO2+H]+H+;241.1585:[C16H21NO-2H]+;243.1355:[C16H18O2]+H+;244.1673:[C16H21NO]+H+;255.1741:[C17H23NO-2H]+;261.1609:[C16H21NO2+H]+H+;270.1844:[C18H25NO-H]+;296.201:[C20H28NO-2H]+;310.2184:[C22H30O]+;311.236:[C22H30O]+H+;325.2513:[C22H31NO]+;335.2365:[C24H33O-2H]+;336.24:[C24H33O-H]+;337.241:[C24H33O]+;352.2633:[C24H35NO-H]+;353.2476:[C24H32O2]+H+;354.2506:[C23H32NO2]+;355.2528:[C23H32NO2]+H+ UHFFFAOYSA YHDLEUFOAPRFHA 910.155444908169 79.0544_42.1;81.0692_60.8;85.0638_23.0;93.0702_78.2;95.0857_186.8;106.0729_31.3;107.0856_112.9;109.0654_65.2;109.1011_82.5;111.0799_20.8;121.0658_38.2;121.1017_38.7;122.1037_24.3;125.0976_25.2;133.0647_18.2;135.0794_35.2;135.1171_40.4;147.1158_36.9;149.0979_20.4;149.1324_21.3;161.0936_25.2;163.1106_42.1;173.0959_37.8;175.1111_31.7;179.0829_27.8;187.1101_69.5;189.1276_41.7;189.1625_22.2;193.1001_29.5;215.1425_23.9;217.1589_18.7;220.1243_20.8;228.1458_26.1;234.1403_17.4;241.1585_36.9;243.1355_37.8;244.1673_56.5;255.1741_23.9;261.1609_32.6;270.1844_65.2;296.201_18.7;310.2184_25.2;311.236_19.5;325.2513_32.1;335.2365_999.0;336.24_265.0;337.241_26.1;352.2633_608.1;353.2476_651.5;354.2506_139.0;355.2528_38.2 51 132 734 734_CNP0436109 0.7609365317537868 0.5756472348805795 InChI=1S/C24H35NO2/c1-18(2)8-5-9-19(3)10-6-11-20(4)12-7-13-21-14-15-23-22(17-26)16-25-24(21)27-23/h8,10,12,14,16-17,23-25H,5-7,9,11,13,15H2,1-4H3 820.0;448.0;1160.0;348.0;796.0;348.0;1244.0;1044.0;796.0;1244.0;896.0;796.0;1001.0;696.0;1101.0;1244.0;1365.0;796.0;448.0;1465.0;1825.0;1244.0;696.0;796.0;1160.0;1001.0;796.0;1244.0;1144.0;1060.0;960.0;1244.0;1465.0;1532.0;1244.0;1201.0;348.0;1729.0;896.0;1244.0;696.0;796.0;712.0;1508.0;1508.0;1244.0;1465.0;896.0;696.0;448.0;1244.0;1160.0;448.0;1244.0;1532.0;1060.0;1201.0;1729.0;896.0;712.0;796.0;1465.0;1160.0;1432.0;1332.0;1729.0;696.0;1268.0;1113.0 2 79.0544:[C][C][C]C([C])=[C];81.0692:[C]([C])C([C])=[C][C];91.0541:[C]([C][C][C]=[C])=[C][C];93.0702:[C]([C][C][C]=[C])=[C][C];95.0857:[C]([C])C([C])=[C][C][C];105.0703:[C]([C][C][C]=[C])=C([C])[C];106.0729:[C]([C][C]C([C])=[C])=[C][C];107.0856:[C]([C][C]C([C])=[C])=[C][C];109.0654:[C]([C])C1=[C][C][C]O[C]1;109.1011:[C]([C][C]C([C])=[C])=[C][C];111.0799:[C]([C])C1=[C][C][C]O[C]1;119.0853:[C]([C])C([C])=[C][C][C][C]=[C];121.0658:[C][C][C]C1=[C][C][C]O[C]1;121.1017:[C]([C][C]C([C])=[C])=C([C])[C];122.1037:[C]([C][C]C([C])=[C])=C([C])[C];125.0976:[C][C][C]C1=[C][C][C]O[C]1;128.0615:[C]([C])[C](C(=[C][N])[C]=O)[O];133.1013:[C]([C])C([C])=[C][C][C][C]=[C][C];135.0794:[C]1[C]=C([C])[C]2[N][C]=[C][C]1O2;135.1171:[C]([C])C([C])=[C][C][C]C([C])=[C];147.1158:[C][C][C]C([C])=[C][C][C]C([C])=[C];149.0979:[C]([C][C]C1=[C][C][C]O[C]1)=[C][C];149.1324:[C]([C])C([C])=[C][C][C]C([C])=[C][C];159.117:[C]([C][C]C([C])=[C][C][C][C]=[C])=[C][C];160.119:[C]([C][C]C([C])=[C][C][C][C]=[C])=[C][C];161.0936:[C][C][C]C1=[C][C][C]2[C]=[C][N][C]1O2;163.1106:[C][C][C]C1=[C][C][C]2[C]=[C][N][C]1O2;167.0856:[C]([C])C(=[C])[C]1[N][C]=C([C]=O)[C]O1;168.0948:[C]([C])C1=[C][C][C]([C][C]=O)O[C]1[N];173.0959:[C][C][C]C1=[C][C][C]C(=[C][N][C]1)[C]=O;173.1329:[C]([C][C]C([C])=[C][C][C][C]=[C])=C([C])[C];175.1111:[C]([C])C([C])=[C][C][C]C1=[C][C][C]O[C]1;179.0829:[C]([C])C1=[C][C][C]2C(=[C][N][C]1O2)[C]=O;181.0994:[C][C][C]C1=[C][C][C]([C][C]=O)O[C]1[N];187.1101:[C]([C][C]C1=[C][C][C]2[C]=[C][N][C]1O2)=[C][C];187.1479:[C]([C])C([C])=[C][C][C]C([C])=[C][C][C][C]=[C];189.1276:[C]([C][C]C1=[C][C][C]2[C]=[C][N][C]1O2)=[C][C];189.1625:[C]([C][C]C([C])=[C][C][C]C([C])=[C][C])=[C][C];193.1001:[C][C][C]C1=[C][C][C]2C(=[C][N][C]1O2)[C]=O;194.1091:[C]([C][C][C][C]1[N][C]=C([C]=O)[C]O1)=[C][C];200.1524:[C][C][C]C([C])=[C][C][C]C([C])=[C][C][C][C]=[C];207.1156:[C]([C][C]C(=[C])[C]1[N][C]=C([C]=O)[C]O1)=[C][C];208.1228:[C]([C][C]C1=[C][C][C]([C][C]=O)O[C]1[N])=[C][C];215.1425:[C]([C])C([C])=[C][C][C]C1=[C][C][C]2[C]=[C][N][C]1O2;217.1589:[C]([C])C([C])=[C][C][C]C1=[C][C][C]2[C]=[C][N][C]1O2;220.1243:[C]([C][C]C1=[C][C][C]2C(=[C][N][C]1O2)[C]=O)=[C][C];221.1326:[C]([C][C]C(=[C])[C]1[N][C]=C([C]=O)[C]O1)=C([C])[C];228.1458:[C][C][C]C([C])=[C][C][C]C1=[C][C][C]2[C]=[C][N][C]1O2;234.1403:[C]([C][C]C1=[C][C][C]2C(=[C][N][C]1O2)[C]=O)=C([C])[C];235.1466:[C]([C])C([C])=[C][C][C]C(=[C])[C]1[N][C]=C([C]=O)[C]O1;241.1585:[C][C][C]C([C])=[C][C][C]C1=[C][C][C]C(=[C][N][C]1)[C]=O;243.1355:[C][C][C][C]=[C][C][C]C1=[C][C][C]2C(=[C][N][C]1O2)[C]=O;244.1673:[C]([C][C]C([C])=[C][C][C]C1=[C][C][C]O[C]1[N])=C([C])[C];249.1642:[C][C][C]C([C])=[C][C][C]C1=[C][C][C]([C][C]=O)O[C]1[N];255.1741:[C]([C][C]C([C])=[C][C][C]C1=[C][C][C]2[C]=[C][N][C]1O2)=[C][C];261.1609:[C][C][C]C([C])=[C][C][C]C1=[C][C][C]2C(=[C][N][C]1O2)[C]=O;270.1844:[C]([C][C]C([C])=[C][C][C]C1=[C][C][C]2[C]=[C][N][C]1O2)=C([C])[C];276.1823:[C]([C][C]C([C])=[C][C][C]C1=[C][C][C]([C][C]=O)O[C]1[N])=[C][C];296.201:[C][C][C]C([C])=[C][C][C]C([C])=[C][C][C]C1=[C][C][C]2[C]=[C][N][C]1O2;310.2184:[C][C][C]C([C])=[C][C][C]C([C])=[C][C][C]C1=[C][C][C]C(=[C][N][C]1)[C]=O;311.236:[C][C][C]C([C])=[C][C][C]C([C])=[C][C][C]C1=[C][C][C]C(=[C][N][C]1)[C]=O;317.2272:[C][C][C]C([C])=[C][C][C]C([C])=[C][C][C]C1=[C][C][C]([C][C]=O)O[C]1[N];325.2513:[C]([C][C]C([C])=[C][C][C]C([C])=[C][C][C]C1=[C][C][C]2[C]=[C][N][C]1O2)=[C][C];336.24:[C]([C][C]C([C])=[C][C][C]C([C])=[C][C][C]C1=[C][C][C]C(=[C][N][C]1)[C]=O)=[C][C];337.241:[C]([C][C]C([C])=[C][C][C]C([C])=[C][C][C][C]=[C][C][C]C(=[C][N])[C]=O)=C([C])[C];352.2633:[C]([C][C]C([C])=[C][C][C]C([C])=[C][C][C]C1=[C][C][C]C(=[C][N][C]1)[C]=O)=C([C])[C];353.2476:[C]([C][C]C([C])=[C][C][C]C([C])=[C][C][C]C1=[C][C][C]2C(=[C][N][C]1O2)[C]=O)=[C][C];354.2506:[C]([C][C]C([C])=[C][C][C]C([C])=[C][C][C]C1=[C][C][C]2C(=[C][N][C]1O2)[C]=O)=[C][C];355.2528:[C]([C][C]C([C])=[C][C][C]C([C])=[C][C][C]C1=[C][C][C]2C(=[C][N][C]1O2)[C]=O)=[C][C] 369.26677936 CNP0431792 C24H35NO2 79.0544:[C6H9-2H]+;81.0692:[C6H10-H]+;91.0541:[C7H9-2H]+;93.0702:[C7H9]+;95.0857:[C7H12-H]+;105.0703:[C8H11-2H]+;106.0729:[C8H12-2H]+;107.0856:[C8H12-H]+;109.0654:[C7H9O]+;109.1011:[C8H12]+H+;111.0799:[C7H9O+H]+H+;119.0853:[C9H13-2H]+;121.0658:[C8H10O-H]+;121.1017:[C9H14-H]+;122.1037:[C9H15-H]+;125.0976:[C8H10O+2H]+H+;128.0615:[C6H7NO2+2H]+H+;133.1013:[C10H15-2H]+;135.0794:[C8H9NO]+;135.1171:[C10H16-H]+;147.1158:[C11H17-2H]+;149.0979:[C10H13O]+;149.1324:[C11H18-H]+;159.117:[C12H17-2H]+;160.119:[C12H17-H]+;161.0936:[C10H12NO-H]+;163.1106:[C10H12NO]+H+;167.0856:[C9H10NO2+2H]+H+;168.0948:[C9H11NO2+2H]+H+;173.0959:[C11H13NO-2H]+;173.1329:[C13H19-2H]+;175.1111:[C12H17O-2H]+;179.0829:[C10H12NO2]+H+;181.0994:[C10H12NO2+2H]+H+;187.1101:[C12H15NO-2H]+;187.1479:[C14H21-2H]+;189.1276:[C12H15NO]+;189.1625:[C14H22-H]+;193.1001:[C11H13NO2+H]+H+;194.1091:[C11H13NO2+2H]+H+;200.1524:[C15H22-2H]+;207.1156:[C12H14NO2+2H]+H+;208.1228:[C12H15NO2+2H]+H+;215.1425:[C14H19NO-2H]+;217.1589:[C14H19NO]+;220.1243:[C13H16NO2+H]+H+;221.1326:[C13H16NO2+2H]+H+;228.1458:[C15H20NO-2H]+;234.1403:[C14H18NO2+H]+H+;235.1466:[C14H18NO2+2H]+H+;241.1585:[C16H21NO-2H]+;243.1355:[C15H18NO2-H]+;244.1673:[C16H24NO-2H]+;249.1642:[C15H20NO2+2H]+H+;255.1741:[C17H23NO-2H]+;261.1609:[C16H21NO2+H]+H+;270.1844:[C18H25NO-H]+;276.1823:[C17H23NO2+2H]+H+;296.201:[C20H28NO-2H]+;310.2184:[C21H29NO-H]+;311.236:[C21H29NO]+;317.2272:[C20H28NO2+2H]+H+;325.2513:[C22H31NO]+;336.24:[C23H32NO-2H]+;337.241:[C23H32NO-H]+;352.2633:[C24H35NO-H]+;353.2476:[C23H32NO2-H]+;354.2506:[C23H32NO2]+;355.2528:[C23H32NO2]+H+ UHFFFAOYSA NBDXDCAGBMWVRR 900.8926979047444 79.0544_42.1;81.0692_60.8;91.0541_121.6;93.0702_78.2;95.0857_186.8;105.0703_147.7;106.0729_31.3;107.0856_112.9;109.0654_65.2;109.1011_82.5;111.0799_20.8;119.0853_99.9;121.0658_38.2;121.1017_38.7;122.1037_24.3;125.0976_25.2;128.0615_26.1;133.1013_69.5;135.0794_35.2;135.1171_40.4;147.1158_36.9;149.0979_20.4;149.1324_21.3;159.117_95.6;160.119_25.6;161.0936_25.2;163.1106_42.1;167.0856_42.1;168.0948_39.1;173.0959_37.8;173.1329_56.5;175.1111_31.7;179.0829_27.8;181.0994_40.0;187.1101_69.5;187.1479_24.3;189.1276_41.7;189.1625_22.2;193.1001_29.5;194.1091_52.1;200.1524_40.8;207.1156_47.8;208.1228_25.6;215.1425_23.9;217.1589_18.7;220.1243_20.8;221.1326_65.2;228.1458_26.1;234.1403_17.4;235.1466_43.4;241.1585_36.9;243.1355_37.8;244.1673_56.5;249.1642_40.0;255.1741_23.9;261.1609_32.6;270.1844_65.2;276.1823_22.2;296.201_18.7;310.2184_25.2;311.236_19.5;317.2272_212.8;325.2513_32.1;336.24_265.0;337.241_26.1;352.2633_608.1;353.2476_651.5;354.2506_139.0;355.2528_38.2 69 132 734 734_CNP0431792 0.7537804416959392 0.5749690112736942 InChI=1S/C24H35NO2/c26-23-21(14-7-10-18-25-19-11-3-1-4-12-19)24(16-8-2-9-17-24)20-13-5-6-15-22(20)27-23/h1,3-4,11-12,20-22,25H,2,5-10,13-18H2 305.0;820.0;405.0;796.0;796.0;696.0;1156.0;1244.0;1044.0;348.0;1244.0;1504.0;1044.0;1404.0;1256.0;1244.0;448.0;1156.0;1013.0;1013.0;1113.0;1213.0;1256.0;1244.0;2032.0;2132.0;448.0;1256.0;1201.0;2032.0;2132.0;796.0;2132.0;1256.0;1932.0;2032.0;2132.0;1651.0;1551.0;2032.0;1932.0;2032.0;2132.0;1651.0;708.0;1256.0;1932.0;2032.0;2132.0;1592.0;1492.0;808.0;1201.0;1101.0;1001.0;1101.0;1604.0;1201.0;1404.0;1268.0;1201.0;1101.0;1001.0;1201.0;1604.0;1504.0;1201.0;1101.0;1001.0;1201.0;1604.0;1392.0;1404.0;1101.0;1001.0;1101.0;1201.0;1604.0;1492.0;1101.0;808.0;1201.0;1616.0;405.0;305.0;1516.0;1516.0;1416.0;1224.0;1224.0;1416.0;1616.0 2 77.0386:[c]1[c][c][c][c][c]1;79.0544:[c]1[c][c][c][c][c]1;81.0692:[C]1[C][C][C][C][C]1;85.0638:[C][C][C][C][C]=O;93.0702:[C]1[C][C][C][C]([C]1)[C];95.0857:[C]1[C][C][C][C]([C]1)[C];106.0729:[c]1[c][c][c]c([c]1)[N][C];107.0856:[C]1[C][C][C][C]([C]1)[C][C];109.0654:[C]1[C][C][C]([C]([C]1)[O])[C];109.1011:[C]1[C][C][C][C]([C]1)[C][C];111.0799:[C]1[C][C][C]([C]([C]1)[O])[C];121.0658:[C]1[C][C][C][C]([C]1)[C][C]=O;121.1017:[C]1[C][C][C][C]([C]1)[C][C][C];122.1037:[c]1[c][c][c]c([c]1)[N][C][C];125.0976:[C]1[C][C][C][C]([C]1)[C][C]=O;128.0615:[C]([C][C][C]C(=O)[O])[C][N];129.0703:[C]([C][C][C]C(=O)[O])[C][N];130.0763:[C]([C][C][C]C(=O)[O])[C][N];131.0851:[C]([C][C][C]C(=O)[O])[C][N];135.0794:[C]1[C][C][C][C]([C]1)[C]([C])[C]=O;135.1171:[C]1[C][C][C][C]([C]1)[C][C][C][C];142.0776:[C]([C][C][C]C(=O)[O])[C][N][c];143.0848:[C]([C][C][C]C(=O)[O])[C][N][c];147.1158:[c]1[c][c][c]c([c]1)[N][C][C][C][C];149.0979:[C]1[C][C][C][C]([C]1)[C]([C][C])[C]=O;149.1324:[C]1[C][C][C][C]([C]1)[C][C][C][C][C];155.0855:[C]([C][C][C]C(=O)[O])[C][N][c][c];156.0928:[C]([C][C][C]C(=O)[O])[C][N][c][c];160.119:[c]1[c][c][c]c([c]1)[N][C][C][C][C][C];161.0936:[C]([C][C][C][C]=O)[C][N]c([c][c])[c];163.1106:[C]1[C][C][C][C]([C]1)[C]([C][C][C])[C]=O;167.0856:[C]([C][C][C]C(=O)[O])[C][N][c][c][c];168.0948:[C]([C][C][C]C(=O)[O])[C][N][c][c][c];169.1012:[C]([C][C][C]C(=O)[O])[C][N][c][c][c];171.1164:[c]1[c][c][c]c([c]1)[N][C][C][C][C][C][C];172.1193:[c]1[c][c][c]c([c]1)[N][C][C][C][C][C][C];175.1111:[C]([C][C][C][C]=O)[C][N]c([c][c])[c][c];179.0829:[C]([C][C][C]C(=O)[O])[C][N]c([c][c])[c];181.0994:[C]([C][C][C]C(=O)[O])[C][N]c([c][c])[c];182.1086:[C]([C][C][C]C(=O)[O])[C][N]c([c][c])[c];187.1101:[c]1[c][c][c]c([c]1)[N][C][C][C][C][C][C][O];189.1276:[c]1[c][c][c]c([c]1)[N][C][C][C][C][C][C]=O;189.1625:[C]1[C][C][C]([C][C]1)C2([C][C][C][C][C]2)[C][C];193.1001:[C]([C][C][C]C(=O)[O])[C][N]c([c][c])[c][c];194.1091:[C]([C][C][C]C(=O)[O])[C][N]c([c][c])[c][c];195.1167:[C]([C][C][C]C(=O)[O])[C][N]c([c][c])[c][c];199.1469:[c]1[c][c][c]c([c]1)[N][C][C][C][C][C][C]([C])[C];200.1524:[c]1[c][c][c]c([c]1)[N][C][C][C][C][C][C]([C])[C];207.1156:[c]1[c][c][c]c([c]1)[N][C][C][C][C][C]C(=O)[O];208.1228:[C]1[C][C][C][C]([C]1)OC([C][C][C][C][C][N])=O;209.1327:[C]1[C][C][C][C]([C]1)OC([C][C][C][C][C][N])=O;211.1479:[C]1[C][C][C][C]([C]1)OC([C][C][C][C][C][N])=O;212.1514:[C]1[C][C][C][C]([C]1)OC([C][C][C][C][C][N])=O;213.1238:[c]1[c][c][c]c([c]1)[N][C][C][C][C][C]([C]=O)[C][C];213.1644:[C]1[C][C][C][C]([C]1)OC([C][C][C][C][C][N])=O;215.1425:[c]1[c][c][c]c([c]1)[N][C][C][C][C][C]([C]=O)[C][C];217.1589:[C]1[C][C][C]([C][C]1)C2([C][C][C][C][C]2)[C]([C])[C]=O;220.1243:[C]1[C][C][C]2[C]([C]1)OC([C]([C][C][C][C][N])[C]2)=O;221.1326:[C]1[C][C][C]2[C]([C]1)OC([C]([C][C][C][C][N])[C]2)=O;223.1485:[C]1[C][C][C]2[C]([C]1)OC([C]([C][C][C][C][N])[C]2)=O;225.1636:[C]1[C][C][C]2[C]([C]1)OC([C]([C][C][C][C][N])[C]2)=O;227.1432:[c]1[c][c][c]c([c]1)[N][C][C][C][C][C]([C]=O)[C][C][C];228.1458:[c]1[c][c][c]c([c]1)[N][C][C][C][C][C]([C]=O)[C][C][C];234.1403:[C]1[C][C][C]2[C]([C]1)OC([C]([C][C][C][C][N])[C]2[C])=O;235.1466:[C]1[C][C][C]2[C]([C]1)OC([C]([C][C][C][C][N])[C]2[C])=O;237.1624:[C]1[C][C][C]2[C]([C]1)OC([C]([C][C][C][C][N])[C]2[C])=O;239.1791:[C]1[C][C][C]2[C]([C]1)OC([C]([C][C][C][C][N])[C]2[C])=O;241.1585:[c]1[c][c][c]c([c]1)[N][C][C][C][C][C]([C]=O)[C]([C][C])[C];243.1355:[c]1[c][c][c]c([c]1)[N][C][C][C][C][C]2C(=O)O[C][C][C]2;244.1673:[c]1[c][c][c]c([c]1)[N][C][C][C][C][C]([C]=O)[C]([C][C])[C];249.1642:[C]1[C][C][C]2[C]([C]1)OC([C]([C][C][C][C][N])[C]2[C][C])=O;251.179:[C]1[C][C][C]2[C]([C]1)OC([C]([C][C][C][C][N])[C]2[C][C])=O;252.1849:[C]1[C][C][C]2[C]([C]1)OC([C]([C][C][C][C][N])[C]2[C][C])=O;253.1944:[C]1[C][C][C]2[C]([C]1)OC([C]([C][C][C][C][N])[C]2[C][C])=O;255.1741:[c]1[c][c][c]c([c]1)[N][C][C][C][C][C]([C]=O)[C]([C][C])[C][C];261.1609:[c]1[c][c][c]c([c]1)[N][C][C][C][C][C]C(=O)O[C]([C][C])[C];263.1788:[C]1[C][C][C]C2([C]1)[C][C]([C][C])OC([C]2[C][C][C][C][N])=O;270.1844:[c]1[c][c][c]c([c]1)[N][C][C][C][C][C]([C]=O)[C]2[C][C][C][C][C]2;276.1823:[C]1[C][C][C]C2([C]1)[C]([C])[C]([C][C])OC([C]2[C][C][C][C][N])=O;281.1879:[c]1[c][c][c]c([c]1)[N][C][C][C][C][C]([C]=O)[C][C]2[C][C][C][C][C]2;291.2127:[C]1[C][C][C]2[C]([C]1)OC([C]([C][C][C][C][N])C32[C][C][C][C][C]3)=O;293.2231:[C]1[C][C][C]2[C]([C]1)OC([C]([C][C][C][C][N])C32[C][C][C][C][C]3)=O;296.201:[c]1[c][c][c]c([c]1)[N][C][C][C][C][C]([C]=O)[C]([C])[C]2[C][C][C][C][C]2;310.2184:[c]1[c][c][c]c([c]1)[N][C][C][C][C][C]([C]=O)[C]([C][C])[C]2[C][C][C][C][C]2;311.236:[c]1[c][c][c]c([c]1)[N][C][C][C][C][C]([C]=O)[C]([C][C])[C]2[C][C][C][C][C]2;317.2272:[C]1[C][C][C]2[C]([C]1)OC([C]([C][C][C][C][N][c][c])C32[C][C][C][C][C]3)=O;318.229:[C]1[C][C][C]2[C]([C]1)OC([C]([C][C][C][C][N][c][c])C32[C][C][C][C][C]3)=O;325.2513:[c]1[c][c][c]c([c]1)[N][C][C][C][C][C]([C]=O)C2([C][C][C][C][C]2)[C][C][C][C];337.241:[c]1[c][c][c]c([c]1)[N][C][C][C][C][C]([C]=O)C2([C][C][C][C][C]2)[C]([C])[C][C][C];352.2633:[c]1[c][c][c]c([c]1)[N][C][C][C][C][C]([C]=O)C2([C][C][C][C][C]2)[C]3[C][C][C][C][C]3;354.2506:[c]1[c][c][c]c([c]1)[N][C][C][C][C][C]2C(=O)O[C]([C][C])[C]([C])C32[C][C][C][C][C]3;355.2528:[c]1[c][c][c]c([c]1)[N][C][C][C][C][C]2C(=O)O[C]([C][C])[C]([C])C32[C][C][C][C][C]3 369.26677936 CNP0389942 C24H35NO2 77.0386:[C6H5]+;79.0544:[C6H5+H]+H+;81.0692:[C6H10-H]+;85.0638:[C5H7O+H]+H+;93.0702:[C7H11-2H]+;95.0857:[C7H11]+;106.0729:[C7H8N]+;107.0856:[C8H13-2H]+;109.0654:[C7H10O-H]+;109.1011:[C8H13]+;111.0799:[C7H10O]+H+;121.0658:[C8H11O-2H]+;121.1017:[C9H15-2H]+;122.1037:[C8H10N+H]+H+;125.0976:[C8H11O+H]+H+;128.0615:[C6H10NO2]+;129.0703:[C6H10NO2]+H+;130.0763:[C6H10NO2+H]+H+;131.0851:[C6H10NO2+2H]+H+;135.0794:[C9H13O-2H]+;135.1171:[C10H17-2H]+;142.0776:[C7H10NO2+H]+H+;143.0848:[C7H10NO2+2H]+H+;147.1158:[C10H14N-H]+;149.0979:[C10H15O-2H]+;149.1324:[C11H19-2H]+;155.0855:[C8H11NO2+H]+H+;156.0928:[C8H11NO2+2H]+H+;160.119:[C11H15N-H]+;161.0936:[C10H13NO-2H]+;163.1106:[C11H17O-2H]+;167.0856:[C9H12NO2]+H+;168.0948:[C9H12NO2+H]+H+;169.1012:[C9H12NO2+2H]+H+;171.1164:[C12H15N-2H]+;172.1193:[C12H15N-H]+;175.1111:[C11H14NO-H]+;179.0829:[C10H13NO2]+;181.0994:[C10H13NO2+H]+H+;182.1086:[C10H13NO2+2H]+H+;187.1101:[C12H15NO-2H]+;189.1276:[C12H15NO]+;189.1625:[C14H23-2H]+;193.1001:[C11H14NO2]+H+;194.1091:[C11H14NO2+H]+H+;195.1167:[C11H14NO2+2H]+H+;199.1469:[C14H19N-2H]+;200.1524:[C14H19N-H]+;207.1156:[C12H15NO2+H]+H+;208.1228:[C12H20NO2-2H]+;209.1327:[C12H20NO2-H]+;211.1479:[C12H20NO2]+H+;212.1514:[C12H20NO2+H]+H+;213.1238:[C14H17NO-2H]+;213.1644:[C12H20NO2+2H]+H+;215.1425:[C14H17NO]+;217.1589:[C15H23O-2H]+;220.1243:[C13H20NO2-2H]+;221.1326:[C13H20NO2-H]+;223.1485:[C13H20NO2]+H+;225.1636:[C13H20NO2+2H]+H+;227.1432:[C15H19NO-2H]+;228.1458:[C15H19NO-H]+;234.1403:[C14H22NO2-2H]+;235.1466:[C14H22NO2-H]+;237.1624:[C14H22NO2]+H+;239.1791:[C14H22NO2+2H]+H+;241.1585:[C16H21NO-2H]+;243.1355:[C15H17NO2]+;244.1673:[C16H21NO]+H+;249.1642:[C15H24NO2-H]+;251.179:[C15H24NO2]+H+;252.1849:[C15H24NO2+H]+H+;253.1944:[C15H24NO2+2H]+H+;255.1741:[C17H23NO-2H]+;261.1609:[C16H21NO2+H]+H+;263.1788:[C16H26NO2-H]+;270.1844:[C18H25NO-H]+;276.1823:[C17H28NO2-2H]+;281.1879:[C19H25NO-2H]+;291.2127:[C18H30NO2-H]+;293.2231:[C18H30NO2]+H+;296.201:[C20H27NO-H]+;310.2184:[C21H29NO-H]+;311.236:[C21H29NO]+;317.2272:[C20H31NO2]+;318.229:[C20H31NO2]+H+;325.2513:[C22H31NO]+;337.241:[C23H33NO-2H]+;352.2633:[C24H35NO-H]+;354.2506:[C23H33NO2-H]+;355.2528:[C23H33NO2]+ UHFFFAOYSA OZRXHOCLDHJQJT 899.8312723337237 77.0386_26.9;79.0544_42.1;81.0692_60.8;85.0638_23.0;93.0702_78.2;95.0857_186.8;106.0729_31.3;107.0856_112.9;109.0654_65.2;109.1011_82.5;111.0799_20.8;121.0658_38.2;121.1017_38.7;122.1037_24.3;125.0976_25.2;128.0615_26.1;129.0703_47.8;130.0763_26.5;131.0851_152.0;135.0794_35.2;135.1171_40.4;142.0776_60.8;143.0848_139.0;147.1158_36.9;149.0979_20.4;149.1324_21.3;155.0855_152.0;156.0928_41.3;160.119_25.6;161.0936_25.2;163.1106_42.1;167.0856_42.1;168.0948_39.1;169.1012_134.6;171.1164_112.9;172.1193_26.9;175.1111_31.7;179.0829_27.8;181.0994_40.0;182.1086_56.5;187.1101_69.5;189.1276_41.7;189.1625_22.2;193.1001_29.5;194.1091_52.1;195.1167_99.9;199.1469_104.2;200.1524_40.8;207.1156_47.8;208.1228_25.6;209.1327_147.7;211.1479_104.2;212.1514_33.4;213.1238_23.9;213.1644_26.1;215.1425_23.9;217.1589_18.7;220.1243_20.8;221.1326_65.2;223.1485_73.8;225.1636_47.8;227.1432_273.6;228.1458_26.1;234.1403_17.4;235.1466_43.4;237.1624_78.2;239.1791_47.8;241.1585_36.9;243.1355_37.8;244.1673_56.5;249.1642_40.0;251.179_47.8;252.1849_23.9;253.1944_20.0;255.1741_23.9;261.1609_32.6;263.1788_21.3;270.1844_65.2;276.1823_22.2;281.1879_31.7;291.2127_33.4;293.2231_52.1;296.201_18.7;310.2184_25.2;311.236_19.5;317.2272_212.8;318.229_52.1;325.2513_32.1;337.241_26.1;352.2633_608.1;354.2506_139.0;355.2528_38.2 92 132 734 734_CNP0389942 0.8048505968926835 0.545502497802365 InChI=1S/C21H38O5/c1-2-3-7-13-19(23)14-10-12-18(16-20(24)17-22)11-8-5-4-6-9-15-21(25)26/h10,12,14,19-20,22-24H,2-9,11,13,15-17H2,1H3,(H,25,26)/p-1 360.0;348.0;808.0;348.0;696.0;1072.0;696.0;796.0;908.0;1160.0;708.0;796.0;696.0;1072.0;972.0;808.0;712.0;696.0;448.0;696.0;796.0;712.0;448.0;796.0;696.0;796.0;448.0;708.0;708.0;708.0;808.0;696.0;708.0;808.0;448.0;796.0;348.0 2 81.0692:[C]([C])[C][C][C][C];85.0638:[C]([C])[C]([C]=[C])[O];95.0857:[C]([C])[C][C][C][C][C];107.0856:[C]([C])[C][C][C][C][C]=[C];109.0654:[C]([C])[C][C]([C]=[C][C])[O];109.1011:[C]([C])[C][C][C][C][C]=[C];111.0799:[C]([C])[C][C][C]([C]=[C])[O];121.1017:[C]([C])[C][C][C][C][C]=[C][C];122.1037:[C]([C])[C][C][C][C][C]=[C][C];125.0976:[C]([C][C][C][C][C]=O)[C][C];158.1051:[C]([C]=[C][C][O])=[C][C][C]([C][O])[O];172.1193:[C]([C]=[C][C][O])=C([C])[C][C]([C][O])[O];184.1202:[C]([C]=[C][C]([C][C])[O])=[C][C][C]([C][O])[O];186.1375:[C]([C]=[C][C]([C][C])[O])=[C][C][C]([C][O])[O];198.1376:[C]([C])[C][C]([C]=[C][C]=[C][C][C]([C][O])[O])[O];200.1524:[C]([C])[C][C]([C]=[C][C]=[C][C][C]([C][O])[O])[O];212.1514:[C]([C])[C][C][C]([C]=[C][C]=[C][C][C]([C][O])[O])[O];228.1458:[C]([C][C][C][C]C(=O)[O-])[C][C][C][C][C]([C][O])[O];236.1498:[C]([C][C][C][C]C(=O)[O-])[C][C]C(=[C][C]=[C])[C][C][O];244.1673:[C]([C][C][C][C]C(=O)[O-])[C][C]C(=[C])[C][C]([C][O])[O];252.1849:[C]([C][C][C][C]C(=O)[O-])[C][C][C]=[C][C]=[C][C]([C][C])[O];254.1617:[C]([C][C][C][C]C(=O)[O-])[C][C]C(=[C][C])[C][C]([C][O])[O];270.1844:[C]([C][C][C][C]C(=O)[O-])[C][C]C(=[C][C]=[C])[C][C]([C][O])[O];279.1726:[C]([C][C][C][C]C(=O)[O-])[C][C]C(=[C][C]=[C][C]([C])[O])[C][C][O];281.1879:[C]([C][C][C][C]C(=O)[O-])[C][C]C(=[C][C]=[C][C]([C])[O])[C][C][O];293.2231:[C]([C])[C][C][C][C]([C]=[C][C]=[C][C][C][C][C][C][C][C]C(=O)[O-])[O];296.201:[C]([C][C][C][C][C]=O)[C][C]C(=[C][C]=[C][C]([C])[O])[C][C]([C][O])[O];310.2184:[C]([C][C][C][C][C]=O)[C][C]C(=[C][C]=[C][C]([C][C])[O])[C][C]([C][O])[O];311.236:[C]([C][C][C][C][C]=O)[C][C]C(=[C][C]=[C][C]([C][C])[O])[C][C]([C][O])[O];318.229:[C]([C])[C][C][C][C][C]=[C][C]=C([C][C][C][C][C][C][C]C(=O)[O-])[C][C][O];325.2513:[C]([C][C][C][C][C]=O)[C][C]C(=[C][C]=[C][C]([C][C][C])[O])[C][C]([C][O])[O];335.2365:[C]([C])[C][C][C]([C]=[C][C]=C([C][C][C][C][C][C][C]C(=O)[O-])[C][C]([C])[O])[O];336.24:[C]([C])[C][C][C][C]([C]=[C][C]=C([C][C][C][C][C][C][C]C(=O)[O-])[C][C][O])[O];337.241:[C]([C])[C][C][C][C]([C]=[C][C]=C([C][C][C][C][C][C][C]C(=O)[O-])[C][C][O])[O];352.2633:[C]([C])[C][C][C][C]([C]=[C][C]=C([C][C][C][C][C][C][C]C(=O)[O-])[C][C]([C])[O])[O];354.2506:[C]([C])[C][C][C]([C]=[C][C]=C([C][C][C][C][C][C][C]C(=O)[O-])[C][C]([C][O])[O])[O];355.2528:[C]([C])[C][C][C]([C]=[C][C]=C([C][C][C][C][C][C][C]C(=O)[O-])[C][C]([C][O])[O])[O] 369.26464786391 CNP0049259 C21H37O5- 81.0692:[C6H10-H]+;85.0638:[C5H8O]+H+;95.0857:[C7H12-H]+;107.0856:[C8H13-2H]+;109.0654:[C7H11O-2H]+;109.1011:[C8H13]+;111.0799:[C7H12O-H]+;121.1017:[C9H14-H]+;122.1037:[C9H14]+;125.0976:[C8H14O-H]+;158.1051:[C8H12O3+H]+H+;172.1193:[C9H14O3+H]+H+;184.1202:[C10H16O3]+;186.1375:[C10H16O3+H]+H+;198.1376:[C11H18O3]+;200.1524:[C11H18O3+H]+H+;212.1514:[C12H20O3]+;228.1458:[C12H21O4-H]+;236.1498:[C14H19O3]+H+;244.1673:[C13H22O4+H]+H+;252.1849:[C15H23O3]+H+;254.1617:[C14H23O4-H]+;270.1844:[C15H24O4+H]+H+;279.1726:[C16H24O4-H]+;281.1879:[C16H24O4]+H+;293.2231:[C18H30O3-H]+;296.201:[C17H28O4]+;310.2184:[C18H30O4]+;311.236:[C18H30O4]+H+;318.229:[C20H31O3-H]+;325.2513:[C19H32O4]+H+;335.2365:[C20H32O4-H]+;336.24:[C20H33O4-H]+;337.241:[C20H33O4]+;352.2633:[C21H35O4]+H+;354.2506:[C20H34O5]+;355.2528:[C20H34O5]+H+ UHFFFAOYSA VEDXQLNICSIAQV 853.7159343098397 81.0692_60.8;85.0638_23.0;95.0857_186.8;107.0856_112.9;109.0654_65.2;109.1011_82.5;111.0799_20.8;121.1017_38.7;122.1037_24.3;125.0976_25.2;158.1051_42.1;172.1193_26.9;184.1202_39.5;186.1375_29.5;198.1376_42.6;200.1524_40.8;212.1514_33.4;228.1458_26.1;236.1498_28.7;244.1673_56.5;252.1849_23.9;254.1617_23.9;270.1844_65.2;279.1726_34.3;281.1879_31.7;293.2231_52.1;296.201_18.7;310.2184_25.2;311.236_19.5;318.229_52.1;325.2513_32.1;335.2365_999.0;336.24_265.0;337.241_26.1;352.2633_608.1;354.2506_139.0;355.2528_38.2 37 132 734 734_CNP0049259 0.8672581614324075 0.5003348131682926 InChI=1S/C22H32N4O/c1-15(2)21-10-19(11-22-25-24-17(4)27-22)16(3)9-20(21)14-26(5)13-18-7-6-8-23-12-18/h6-9,12,15,19-21H,10-11,13-14H2,1-5H3/p+1 1586.0;1631.0;405.0;1244.0;305.0;1044.0;305.0;2122.0;2252.0;2052.0;1201.0;1631.0;1244.0;710.0;1044.0;2152.0;405.0;1201.0;1101.0;1672.0;1101.0;1818.0;796.0;2048.0;2386.0;2020.0;696.0;753.0;1904.0;960.0;2122.0;1101.0;1001.0;696.0;1557.0;1144.0;1044.0;896.0;896.0;2120.0;1948.0;1904.0;2048.0;853.0;1700.0;1500.0;2120.0;1861.0;1557.0;1761.0;1252.0;1201.0;1730.0;1456.0;1991.0;1891.0 2 77.0386:[c]([c][c])c([c])[C];79.0544:C([C])(=[C])[C]([C])[C];81.0692:C([C])(=[C])[C]([C])[C];85.0638:[c]([C])o[c][C][C];91.0541:C([C])(=[C])[C]([C])[C][c];93.0702:C([C])(=[C])[C]([C])[C][c];95.0857:[C]([C])([C])[C]([C])[C][C];106.0729:[c]([c][c])c([c])[C][N][C];107.0856:[C]([C])([C])[C][C][C]=[C][C];109.0654:[c]1[c][c][n+][c]c1[C][N];109.1011:[C]([C])([C])[C][C][C]=[C][C];111.0799:C([C])(=[C])[C]([C])[C][c]o;121.0658:[c]1[c][c][n+][c]c1[C][N][C];121.1017:[C]([C])([C])[C][C]([C]=[C][C])[C];122.1037:[C]([C])([C])[C][C]([C]=[C][C])[C];125.0976:c([c])([c][n+][c])[C]N([C])[C];133.0647:[c]1[c][c][n+][c]c1[C][N][C][C];135.0794:C([C])(=[C])[C][C]c([n])o[c][C];135.1171:[C]([C])([C])[C]1[C][C]C([C])=[C][C]1;142.1222:[C]([C])([C])[C][C][C][C]c([n])o;145.1005:[c]([c][c])c([c])[C]N([C])[C][C][C];147.1158:[c]([c])[c][C]N([C])[C][C][C]=[C][C];149.0979:[c]1[c][c][n+][c]c1[C]N([C])[C][C];149.1324:[C]([C])([C])[C]1[C][C]C([C])=[C][C]1[C];160.119:[C]([C])([C])[C]1[C][C]([C][c])C([C])=[C][C]1;163.1106:[c]1[c][c][n+][c]c1[C]N([C])[C][C][C];172.1193:[c]([c][c])c([c])[C]N([C])[C][C][C]=[C][C];173.0959:[c]1[c][c][n+][c]c1[C][N][C][C][C]=[C][C];175.1111:[c]1[c][c][n+][c]c1[C][N][C][C][C]=[C][C];189.1276:[c]1[c][c][n+][c]c1[C]N([C])[C][C][C]=[C][C];189.1625:[C]([C])([C])[C]1[C][C]([C][c][n])C([C])=[C][C]1[C];215.1425:[c]1[c][c][n+][c]c1[C]N([C])[C][C][C]=C([C])[C][C];217.1589:[c]1[c][c][n+][c]c1[C]N([C])[C][C][C]=C([C])[C][C];227.1432:[c]1[c][c][n+][c]c1[C]N([C])[C][C]2[C]=C([C])[C][C][C]2;241.1585:[c]1[c][c][n+][c]c1[C]N([C])[C][C]2[C]=C([C])[C]([C][C]2)[C];243.1355:C([C])(=[C][C][C]N([C])[C][c][c])[C][C]c1nnc([C])o1;244.1673:[c]1[c][c][n+][c]c1[C]N([C])[C][C][C]=C([C])[C][C][c][n];253.1578:[c]1[c][c][n+][c]c1[C]N([C])[C][C]2[C]=C([C])[C]([C][C]2)[C][c];254.1617:[c]1[c][c][n+][c]c1[C]N([C])[C][C][C]=C([C])[C]([C])[C][c][n];255.1741:[c]1[c][c][n+][c]c1[C][N][C][C]2[C]=C([C])[C][C][C]2[C]([C])[C];267.1739:[c]1[c][c][n+][c]c1[C]N([C])[C][C]2[C]=C([C])[C]([C][C]2)[C][c][n];270.1844:[c]1[c][c][n+][c]c1[C]N([C])[C][C]2[C]=C([C])[C]([C][C]2)[C][c][n];276.1823:C([C])(=[C][C][C]N([C])[C][c][c][n+][c])[C][C]c1nnc([C])o1;281.1879:[c]1[c][c][n+][c]c1[C][N][C][C]2[C]=C([C])[C]([C][C]2[C]([C])[C])[C][c];296.201:[c]1[c][c][n+][c]c1[C][N][C][C]2[C]=C([C])[C]([C][C]2[C]([C])[C])[C][c][n];310.2184:[c]1[c][c][n+][c]c1[C][N][C][C]2[C]=C([C])[C]([C][C]2[C]([C])[C])[C][c]n[n];311.236:[c]1[c][c][n+][c]c1[C]N([C])[C][C]2[C]=C([C])[C]([C][C]2[C]([C])[C])[C][c][n];317.2272:[c]1[c][c][n+][c]c1[C][N][C][C][C]([C][C][C]c2nnc([C])o2)[C]([C])[C];318.229:[C]([C])([C])[C]1[C][C]([C]c2nnc([C])o2)C([C])=[C][C]1[C][N][C][c][c][n+];325.2513:[c]1[c][c][n+][c]c1[C]N([C])[C][C]2[C]=C([C])[C]([C][C]2[C]([C])[C])[C][c]n[n];336.24:[c]1[c][c][n+][c]c1[C][N][C][C]2[C]=C([C])[C]([C][C]2[C]([C])[C])[C][c]nn[c][C];337.241:[c]1[c][c][n+][c]c1[C][N][C][C]2[C]=C([C])[C]([C][C]2[C]([C])[C])[C][c]nn[c][C];352.2633:[c]1[c][c][n+][c]c1[C]N([C])[C][C]2[C]=C([C])[C]([C][C]2[C]([C])[C])[C][c]nn[c][C];353.2476:[c]1[c][c][n+][c]c1[C][N][C][C]2[C]=C([C])[C]([C][C]2[C]([C])[C])[C]c3nnc([C])o3;354.2506:[c]1[c][c][n+][c]c1[C][N][C][C]2[C]=C([C])[C]([C][C]2[C]([C])[C])[C]c3nnc([C])o3;355.2528:[c]1[c][c][n+][c]c1[C][N][C][C]2[C]=C([C])[C]([C][C]2[C]([C])[C])[C]c3nnc([C])o3 369.26488809609 CNP0030295 C22H33N4O+ 77.0386:[C6H6-H]+;79.0544:[C6H9-2H]+;81.0692:[C6H9]+;85.0638:[C5H6O+2H]+H+;91.0541:[C7H9-2H]+;93.0702:[C7H9]+;95.0857:[C7H13-2H]+;106.0729:[C7H9N-H]+;107.0856:[C8H13-2H]+;109.0654:[C6H7N2+H]+H+;109.1011:[C8H13]+;111.0799:[C7H9O+H]+H+;121.0658:[C7H10N2-H]+;121.1017:[C9H15-2H]+;122.1037:[C9H15-H]+;125.0976:[C7H11N2+H]+H+;133.0647:[C8H10N2-H]+;135.0794:[C8H10NO-H]+;135.1171:[C10H16-H]+;142.1222:[C8H13NO+2H]+H+;145.1005:[C10H13N-2H]+;147.1158:[C10H14N-H]+;149.0979:[C9H13N2]+;149.1324:[C11H18-H]+;160.119:[C12H18-2H]+;163.1106:[C10H14N2]+H+;172.1193:[C12H16N-2H]+;173.0959:[C11H14N2-H]+;175.1111:[C11H14N2]+H+;189.1276:[C12H17N2]+;189.1625:[C13H20N-H]+;215.1425:[C14H20N2-H]+;217.1589:[C14H20N2]+H+;227.1432:[C15H21N2-2H]+;241.1585:[C16H23N2-2H]+;243.1355:[C14H19N3O-2H]+;244.1673:[C15H20N3+H]+H+;253.1578:[C17H23N2-2H]+;254.1617:[C16H22N3-2H]+;255.1741:[C17H25N2-2H]+;267.1739:[C17H23N3-2H]+;270.1844:[C17H23N3]+H+;276.1823:[C15H21N4O+2H]+H+;281.1879:[C19H27N2-2H]+;296.201:[C19H27N3-H]+;310.2184:[C19H27N4-H]+;311.236:[C20H30N3-H]+;317.2272:[C18H26N4O+2H]+H+;318.229:[C18H27N4O+2H]+H+;325.2513:[C20H30N4-H]+;336.24:[C21H30N4-2H]+;337.241:[C21H30N4-H]+;352.2633:[C22H33N4-H]+;353.2476:[C21H30N4O-H]+;354.2506:[C21H30N4O]+;355.2528:[C21H30N4O]+H+ UHFFFAOYSA UXHLQCSYSLXQGJ 783.0281331662421 77.0386_26.9;79.0544_42.1;81.0692_60.8;85.0638_23.0;91.0541_121.6;93.0702_78.2;95.0857_186.8;106.0729_31.3;107.0856_112.9;109.0654_65.2;109.1011_82.5;111.0799_20.8;121.0658_38.2;121.1017_38.7;122.1037_24.3;125.0976_25.2;133.0647_18.2;135.0794_35.2;135.1171_40.4;142.1222_20.8;145.1005_195.5;147.1158_36.9;149.0979_20.4;149.1324_21.3;160.119_25.6;163.1106_42.1;172.1193_26.9;173.0959_37.8;175.1111_31.7;189.1276_41.7;189.1625_22.2;215.1425_23.9;217.1589_18.7;227.1432_273.6;241.1585_36.9;243.1355_37.8;244.1673_56.5;253.1578_130.3;254.1617_23.9;255.1741_23.9;267.1739_23.9;270.1844_65.2;276.1823_22.2;281.1879_31.7;296.201_18.7;310.2184_25.2;311.236_19.5;317.2272_212.8;318.229_52.1;325.2513_32.1;336.24_265.0;337.241_26.1;352.2633_608.1;353.2476_651.5;354.2506_139.0;355.2528_38.2 56 132 734 734_CNP0030295 0.7046528489330416 1.0 InChI=1S/C26H41NO5/c1-14(2)7-20-24-17(5)16(4)10-19-9-15(3)8-18(13-28)11-21(29)22(32-6)12-23(30)26(19,24)25(31)27-20/h9-10,14,17-22,24,28-29H,7-8,11-13H2,1-6H3,(H,27,31) 1056.0;1044.0;1592.0;1392.0;1492.0;1392.0;1492.0;1756.0;1056.0;1156.0;1856.0;1420.0;1756.0;696.0;1256.0;1420.0;1549.0;796.0;1856.0;1449.0;1056.0;1056.0;720.0;360.0;460.0 2 95.0867:C([C])([C][C]([C])[C])=[C];107.0862:C([C])([C])=[C][C][C]=[C][C];119.0849:[C]([C])=[C][C][C]=C([C])[C][C];121.101:[C]([C])=[C][C][C]=C([C])[C][C];147.1143:C([C])([C])=[C][C][C]=C([C])[C]([C])[C];149.1341:C([C])([C])=[C][C][C]=C([C])[C]([C])[C];169.101:[C]([C])([C])[C][C]N=C([C]C([C])=O)[O];196.1235:[C]([C])([C])[C][C]1[C]([C][C])[C]([C]=O)C(=N1)[O];201.1627:[C]([C])([C])[C][C]1[C]2[C]([C])C([C])=[C][C][C]2[C]=N1;209.1302:C([C])([C][C]([C][C]([C]([C][C]=O)O[C])[O])[C])=[C];211.1492:[C]([C])([C])[C][C]1[C]([C][C])[C](C([C])=O)C(=N1)[O];213.1634:[C]([C])([C])[C][C]1[C]2[C]([C])C([C])=[C][C]([C])[C]2[C]=N1;223.1478:[C]([C])([C])[C][C]1[C]([C]([C])[C][C])[C]([C]=O)C(=N1)[O];229.1561:C([C])([C][C]([C][C]([C]([C][C]=O)O[C])[O])[C][O])=[C];239.178:[C]([C])([C])[C][C]1[C]2[C]([C])C([C])=[C][C]([C]=[C][C])[C]2[C]=N1;255.175:[C]([C])([C])[C][C]1[C]2[C]([C])C([C])=[C][C]([C])C2(C([C])=O)[C]=N1;309.2554:[C]([C])([C])[C][C][C]1[C]([C])C([C])=[C][C][C]1C([C][C]([C]([C])[O])O[C])=O;319.2426:[C]([C])([C])[C][C]1[C]2[C]([C])C([C])=[C][C]([C]=C([C])[C][C][C][O])[C]2C(=N1)[O];337.253:[C]([C])([C])[C][C]1[C]([C][C])[C]([C]([C]=C([C])[C][C]([C][C][O])[C][O])[C])C(=N1)[O];338.2556:[C]([C])([C])[C][C][C][C]1[C][C]=C([C])[C][C]([C][C]([C]([C]C1=O)O[C])[O])[C][O];355.2634:[C]([C])([C])[C][C]1[C]2[C]([C])C([C])=[C][C]([C]=C([C])[C][C]([C])[C])C2(C([C])=O)C(=N1)[O];356.2701:[C]([C])([C])[C][C]1[C]2[C]([C])C([C])=[C][C]([C]=C([C])[C][C]([C])[C])C2(C([C])=O)C(=N1)[O];412.2832:[C]([C])([C])[C][C]1[C]2[C]([C])C([C])=[C][C]3[C]=C([C])[C][C]([C][C][C]([C]C(C32C(=N1)[O])=O)O[C])[C];430.296:[C]([C])([C])[C][C]1[C]2[C]([C])C([C])=[C][C]3[C]=C([C])[C][C]([C][C]([C]([C]C(C32C(=N1)[O])=O)O[C])[O])[C];431.299:[C]([C])([C])[C][C]1[C]2[C]([C])C([C])=[C][C]3[C]=C([C])[C][C]([C][C]([C]([C]C(C32C(=N1)[O])=O)O[C])[O])[C] 447.298473412 CNP0430103 C26H41NO5 95.0867:[C7H10]+H+;107.0862:[C8H11]+;119.0849:[C9H13-2H]+;121.101:[C9H13]+;147.1143:[C11H16-H]+;149.1341:[C11H16]+H+;169.101:[C9H13NO2+H]+H+;196.1235:[C11H16NO2+H]+H+;201.1627:[C14H19N]+;209.1302:[C12H18O3-H]+;211.1492:[C12H18NO2+2H]+H+;213.1634:[C15H20N-H]+;223.1478:[C13H19NO2+H]+H+;229.1561:[C12H20O4]+H+;239.178:[C17H23N-2H]+;255.175:[C17H22NO-H]+;309.2554:[C19H30O3+2H]+H+;319.2426:[C20H31NO2+H]+H+;337.253:[C20H32NO3+2H]+H+;338.2556:[C20H32O4+H]+H+;355.2634:[C23H33NO2]+;356.2701:[C23H33NO2]+H+;412.2832:[C26H37NO3]+H+;430.296:[C26H39NO4]+H+;431.299:[C26H39NO4+H]+H+ UHFFFAOYSA IVHIYFAYONFDBJ 762.4299914217178 95.0867_164.5;107.0862_141.0;119.0849_145.0;121.101_94.0;147.1143_80.3;149.1341_86.2;169.101_121.4;196.1235_137.1;201.1627_154.7;209.1302_97.9;211.1492_195.9;213.1634_97.9;223.1478_78.4;229.1561_96.0;239.178_115.6;255.175_88.1;309.2554_92.1;319.2426_152.8;337.253_528.9;338.2556_172.4;355.2634_391.8;356.2701_143.0;412.2832_195.9;430.296_999.0;431.299_411.4 25 39 866 866_CNP0430103 0.5680172294261444 0.9379038363759606 InChI=1S/C26H41NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-20,24,28H,4-14H2,1-3H3,(H,27,30)(H,31,32) 1492.0;1044.0;973.0;1156.0;973.0;720.0;360.0;1244.0;460.0;708.0;908.0;1291.0;1244.0;1244.0;1156.0;1256.0;1539.0;1156.0;1156.0;1539.0;796.0;796.0;1201.0 2 95.0867:[C]1[C][C]C([C])([C])[C]1;107.0862:[C]1[C][C][C][C]([C])[C]1[C];121.101:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;141.0686:[C]([C][C][C])[C]=N[C]C(=O)[O];143.0852:[C]([C][C][C])[C]=N[C]C(=O)[O];145.1006:[C]([C][C][C])C(=N[C][C][O])[O];149.1341:[C]1[C][C]([C]([C])[C])C([C])([C][C])[C]1;161.1319:[C]1[C][C]([C][C])C2([C])[C][C][C][C][C]12;169.101:[C]([C][C]([C])[C][C])[C]=N[C]C(=O)[O];170.1065:[C]([C][C]([C])[C][C])[C]=N[C]C(=O)[O];185.1328:[C][C][C][C]([C])[C][C]C(=N[C][C][O])[O];223.1478:[C]1[C][C]([C]([C])[C][C][C]=N[C]C(=O)[O])[C]([C])[C]1;229.1561:[C]1[C][C][C][C]2[C]C([C]3[C][C]([C])[C][C][C]3C12[C])=O;239.178:[C]1[C][C]([C]([C])[C][C]C(=N[C][C][O])[O])C([C])([C])[C]1;255.175:[C]1[C][C]([C]([C])[C][C]C(=N[C]C(=O)[O])[O])C([C])([C])[C]1;269.1921:[C]1[C][C]([C]([C])[C][C]C(=N[C]C(=O)[O])[O])C([C])([C][C])[C]1;319.2426:[C]1[C][C]([C]([C])[C][C]C(=[N])[O])C2([C])[C][C][C]3[C]([C]12)C([C][C][C]3[C])=O;337.253:[C]1[C][C]([C]([C])[C][C]C(=N[C]C(=O)[O])[O])C([C])([C][C][C][C]([C])[C][C])[C]1;355.2634:[C]1[C][C]([C]([C])[C][C][C][O])C2([C])[C][C][C]3[C]([C]12)C([C][C]4[C][C][C][C]C43[C])=O;356.2701:[C]1[C][C]([C]([C])[C][C][C][O])C2([C])[C][C][C]3[C]([C]12)C([C][C]4[C][C][C][C]C43[C])=O;412.2832:[C]1[C][C]([C]([C])[C][C][C]=N[C]C(=O)[O])C2([C])[C][C][C]3[C]([C]12)C([C][C]4[C][C][C][C]C43[C])=O;430.296:[C]1[C][C]([C]([C])[C][C]C(=N[C]C(=O)[O])[O])C2([C])[C][C][C]3[C]([C]12)C([C][C]4[C][C][C][C]C43[C])=O;431.299:[C]1[C][C]([C]([C])[C][C]C(=N[C]C(=O)[O])[O])C2([C])[C][C][C]3[C]([C]12)C([C][C]4[C][C][C][C]C43[C])=O 447.298473412 CNP0154397 C26H41NO5 95.0867:[C7H11]+;107.0862:[C8H12-H]+;121.101:[C9H15-2H]+;141.0686:[C7H10NO2]+H+;143.0852:[C7H10NO2+2H]+H+;145.1006:[C7H12NO2+2H]+H+;149.1341:[C11H19-2H]+;161.1319:[C12H19-2H]+;169.101:[C9H13NO2+H]+H+;170.1065:[C9H13NO2+2H]+H+;185.1328:[C10H17NO2+H]+H+;223.1478:[C13H19NO2+H]+H+;229.1561:[C16H22O-H]+;239.178:[C14H23NO2+H]+H+;255.175:[C14H23NO3+H]+H+;269.1921:[C15H25NO3+H]+H+;319.2426:[C20H30NO2+2H]+H+;337.253:[C20H33NO3+H]+H+;355.2634:[C24H35O2]+;356.2701:[C24H35O2]+H+;412.2832:[C26H37NO3]+H+;430.296:[C26H39NO4]+H+;431.299:[C26H39NO4+H]+H+ UHFFFAOYSA MOZIKWXTNVWDAB 715.0860139225199 95.0867_164.5;107.0862_141.0;121.101_94.0;141.0686_84.2;143.0852_86.2;145.1006_99.9;149.1341_86.2;161.1319_123.4;169.101_121.4;170.1065_92.1;185.1328_88.1;223.1478_78.4;229.1561_96.0;239.178_115.6;255.175_88.1;269.1921_78.4;319.2426_152.8;337.253_528.9;355.2634_391.8;356.2701_143.0;412.2832_195.9;430.296_999.0;431.299_411.4 23 39 866 866_CNP0154397 1.0 0.6973207625617095 InChI=1S/C26H41NO5/c1-4-6-7-8-9-10-13-16-22-23(31-22)17-14-11-12-15-20(28)18-24(29)27-21-19-26(3,5-2)32-25(21)30/h11-12,14-15,19-20,22-23,28H,4-10,13,16-18H2,1-3H3,(H,27,29) 1256.0;720.0;360.0;460.0;1117.0;713.0;1256.0;1056.0;1156.0;1156.0;961.0;1256.0;613.0;1520.0 2 95.0867:[C]([C])[C][C][C][C][C];129.0694:[C]([C])=[C][C]([C]C(=[N])[O])[O];141.0686:[C]([C])C1([C])[C]=C(C(=O)O1)[N];143.0852:[C]([C])C([C])([C]=[C]N=[C][O])[O];169.101:[C]([C])[C]([C])[C]=[C]N=C([C][C][O])[O];170.1065:[C]([C])[C]([C])[C]=[C]N=C([C][C][O])[O];196.1235:[C]([C])[C]([C])[C]=[C]N=C([C][C]([C]=[C])[O])[O];209.1302:[C]([C]=[C][C][C]1[C]([C][C])O1)=[C][C]([C][C][O])[O];223.1478:[C]([C])[C]([C])[C]=[C]N=C([C][C]([C]=[C][C]=[C])[O])[O];309.2554:[C]([C])[C][C][C][C][C][C][C][C]1[C]([C][C]=[C][C]=[C][C]([C][C][O])[O])O1;319.2426:[C]([C])[C][C][C][C][C][C][C][C]1[C]([C][C]=[C][C]=[C][C][C]C(=N[C])[O])O1;412.2832:[C]([C])[C][C][C][C][C][C][C][C]1[C]([C][C]=[C][C]=[C][C][C][C]=NC2=[C]C([C])([C][C])OC2=O)O1;430.296:[C]([C])[C][C][C][C][C][C][C][C]1[C]([C][C]=[C][C]=[C][C][C]C(=NC2=[C]C([C])([C][C])OC2=O)[O])O1;431.299:[C]([C])[C][C][C][C][C][C][C][C]1[C]([C][C]=[C][C]=[C][C][C]C(=NC2=[C]C([C])([C][C])OC2=O)[O])O1 447.298473412 CNP0396608 C26H41NO5 95.0867:[C7H13-2H]+;129.0694:[C6H8NO2+2H]+H+;141.0686:[C7H9NO2+H]+H+;143.0852:[C7H10NO2+2H]+H+;169.101:[C9H14NO2]+H+;170.1065:[C9H14NO2+H]+H+;196.1235:[C11H16NO2+H]+H+;209.1302:[C12H17O3]+;223.1478:[C13H18NO2+2H]+H+;309.2554:[C19H32O3]+H+;319.2426:[C20H30NO2+2H]+H+;412.2832:[C26H37NO3]+H+;430.296:[C26H39NO4]+H+;431.299:[C26H39NO4+H]+H+ UHFFFAOYSA KCCAZFOVTBAVFU 531.6582630181099 95.0867_164.5;129.0694_80.3;141.0686_84.2;143.0852_86.2;169.101_121.4;170.1065_92.1;196.1235_137.1;209.1302_97.9;223.1478_78.4;309.2554_92.1;319.2426_152.8;412.2832_195.9;430.296_999.0;431.299_411.4 14 39 866 866_CNP0396608 0.4800379501307642 0.6827049593027615 InChI=1S/C27H35N5O/c1-3-19(4-2)25-15-26(31-27(30-25)20-7-10-28-11-8-20)24-18-32-12-9-21(24)14-22(32)16-29-17-23-6-5-13-33-23/h5-8,10-11,13,15,19,21-22,24,29H,3-4,9,12,14,16-18H2,1-2H3/p+2 348.0;2452.0;448.0;1325.0;796.0;896.0;1674.0;2122.0;1586.0;1922.0;1486.0;2649.0;1630.0;2449.0;448.0;653.0;853.0 2 76.0397:[c][c]c([c][c])-[c];95.0867:[C]([C])[C]([C][C])[c][c];107.0862:[C]([C])[C]([C][C])[c][c][c];119.0849:[C]([C])[C]([C][C])[c][c][c][C];121.101:[C]([C])[C]([C][C])[c][c][c][C];145.1006:[C]([C])[C]([C][C])[c]n[c]-c([c])[c];147.1143:[C]1[C][C]2[C][C]([C])N1[C][C]2[c][c];161.1319:[C]([C])[C]([C][C])c([c])n[c]-c([c])[c];229.1561:[C]([C])[C]([C][C])c1[c][c]nc(-c2[c][c][n+][c][c]2)n1;255.175:[C]([C])[C]([C][C])c1[c]c([C][C])nc(-c2[c][c][n+][c][c]2)n1;269.1921:[C]([C])[C]([C][C])c1[c]c([C]2[C]N3[C][C][C]2[C][C]3[C])n[c]n1;337.253:[C]([C])[C]([C][C])c1[c]c([C]2[C]N3[C][C][C]2[C][C]3)nc(-c4[c][c][n+][c][c]4)n1;338.2556:[C]([C])[C]([C][C])c1[c]c([C]2[C]N3[C][C][C]2[C][C]3)nc(-c4[c][c][n+][c][c]4)n1;355.2634:[C]([C])[C]([C])c1[c]c([C]2[C]N3[C][C][C]2[C][C]3[C][N+][C]c4[c][c][c]o4)n[c]n1;356.2701:[C]([C])[C]([C])c1[c]c([C]2[C]N3[C][C][C]2[C][C]3[C][N+][C]c4[c][c][c]o4)n[c]n1;430.296:[C]([C])[C]([C][C])c1[c]c([C]2[C]N3[C][C][C]2[C][C]3[C][N+][C][c][c][c][c])nc(-c4[c][c][n+][c][c]4)n1;431.299:[C]([C])[C]([C][C])c1[c]c([C]2[C]N3[C][C][C]2[C][C]3[C][N+][C][c][c][c][c])nc(-c4[c][c][n+][c][c]4)n1 447.29871364418 CNP0048308 C27H37N5O+2 76.0397:[C6H4]+;95.0867:[C7H12-H]+;107.0862:[C8H12-H]+;119.0849:[C9H13-2H]+;121.101:[C9H13]+;145.1006:[C10H13N-2H]+;147.1143:[C10H14N-H]+;161.1319:[C11H14N]+H+;229.1561:[C14H17N3+H]+H+;255.175:[C16H20N3]+H+;269.1921:[C17H25N3-2H]+;337.253:[C21H28N4]+H+;338.2556:[C21H28N4+H]+H+;355.2634:[C21H29N4O+H]+H+;356.2701:[C21H29N4O+2H]+H+;430.296:[C27H37N5-H]+;431.299:[C27H37N5]+ UHFFFAOYSA MAGGUFQJITXTJX 520.5147362647687 76.0397_115.6;95.0867_164.5;107.0862_141.0;119.0849_145.0;121.101_94.0;145.1006_99.9;147.1143_80.3;161.1319_123.4;229.1561_96.0;255.175_88.1;269.1921_78.4;337.253_528.9;338.2556_172.4;355.2634_391.8;356.2701_143.0;430.296_999.0;431.299_411.4 17 39 866 866_CNP0048308 0.4547533081043433 0.5886527575181028 InChI=1S/C26H41NO5/c1-7-27-13-24(3)9-8-20(30-5)26-16-10-15-18(29-4)12-25(31-6,17(23(26)27)11-19(24)26)21(16)22(15)32-14(2)28/h15-23H,7-13H2,1-6H3 1492.0;1449.0;920.0;820.0;843.0;1539.0;743.0;1256.0 2 95.0867:[C]([C])C([C])([C])[C][C];209.1302:[C]([C])O[C]1[C]2[C][C][C]1[C]([C][C]2O[C])O[C];319.2426:[C]([C])N1[C][C]([C])[C]2[C][C]3[C]1[C]2[C]4[C][C]5[C]([C]C3([C]4[C]5)O[C])O[C];337.253:[C]([C])N1[C]C2([C])[C][C][C]([C]3[C]2[C][C]([C]31)[C]([C][C]([C])O[C])O[C])O[C];355.2634:[C]([C])N1[C]C2([C])[C][C][C](C34[C]5[C][C]6[C][C]C([C]([C][C]23)[C]41)([C]5[C]6)O[C])O[C];356.2701:[C]([C])N1[C]C2([C])[C][C][C](C34[C]5[C][C]6[C][C]C([C]([C][C]23)[C]41)([C]5[C]6)O[C])O[C];430.296:[C]([C])N1[C]C2([C])[C][C][C](C34[C]5[C][C]6[C]([C]C([C]([C][C]23)[C]41)([C]5[C]6O[C][C])O[C])O[C])O[C];431.299:[C]([C])N1[C]C2([C])[C][C][C](C34[C]5[C][C]6[C]([C]C([C]([C][C]23)[C]41)([C]5[C]6O[C][C])O[C])O[C])O[C] 447.298473412 CNP0228129 C26H41NO5 95.0867:[C7H12-H]+;209.1302:[C12H18O3-H]+;319.2426:[C20H30NO2+2H]+H+;337.253:[C20H33NO3+H]+H+;355.2634:[C23H35NO2-2H]+;356.2701:[C23H35NO2-H]+;430.296:[C26H41NO4-H]+;431.299:[C26H41NO4]+ UHFFFAOYSA GRAZPJAHYZSUQO 448.8065168648976 95.0867_164.5;209.1302_97.9;319.2426_152.8;337.253_528.9;355.2634_391.8;356.2701_143.0;430.296_999.0;431.299_411.4 8 39 866 866_CNP0228129 0.4435439614523086 1.0 InChI=1S/C24H41NO4/c1-5-14-23-18(2)19(3)24(29-23)16-13-11-9-7-6-8-10-12-15-22(28)21(17-26)25-20(4)27/h21,26H,5-17H2,1-4H3,(H,25,27) 1803.0;1455.0;796.0;696.0;1803.0;1703.0;1703.0;896.0;796.0;1903.0;1803.0;1455.0;1355.0;1061.0;1161.0;2034.0;1803.0;1703.0;896.0;1161.0;2034.0;1903.0;796.0;1803.0;348.0;696.0;896.0;1161.0;2034.0;1903.0;1803.0;696.0;896.0;1061.0;1161.0;2034.0;1903.0;1803.0;348.0;696.0;796.0;896.0;1061.0;348.0;1161.0;2034.0;1803.0;696.0;796.0;448.0;896.0;1061.0;348.0;1161.0;2034.0;696.0;896.0;348.0;1161.0;2034.0;796.0;696.0;696.0;896.0;348.0;1161.0;696.0;448.0;896.0;348.0;1161.0;896.0;696.0;796.0;908.0;1191.0;1291.0;2034.0;1455.0;1729.0;1703.0;2168.0;1529.0;853.0;1715.0;653.0;896.0;665.0;1161.0;1455.0;1324.0;720.0;820.0;920.0;360.0;460.0 2 79.0536:c([C])([c][C])[c][C];81.0692:[C]([C])[C][c][c][C];83.0857:[C]([C])[C][C][C][C];88.0394:[C]([C][O])N=[C][O];93.0695:[C]([C])[c]c([C])[c][C];94.0739:[C]([C])[c]c([C])[c][C];95.0855:[C]([C])[c]c([C])[c][C];96.091:[C]([C][C])[C][C][C][C];97.1018:[C]([C][C])[C][C][C][C];106.0723:[C]([C])[C][c]c([C])[c][C];107.0857:[C]([C])[C][c]c([C])[c][C];108.0902:[C]([C])[C][c]c([C])[c][C];109.1016:[C]([C])[C][c]c([C])[c][C];116.0712:[C]([C])C([C]([C][O])[N])=O;117.0702:[C]([C])C([C]([C][O])[N])=O;119.0852:[C]([C])[C][c]c([C])c([C])[c];121.1013:[C]([C])[C][C][c]c([C])[c][C];123.1167:[C]([C])[C][C][C][C][c][c][C];129.0686:[C]([C])C([C]N=C([C])[O])=O;131.0853:[C]([C])[C]C([C]([C][O])[N])=O;133.1011:[C]([C])[C][c]c([C])c([C])[c][C];134.1048:[C]([C])[C][C][C][c]c([C])[c][C];135.0813:[C]([C])c1c([C])c([C])c([C])o1;135.117:[C]([C])[C][C][C][c]c([C])[c][C];138.0927:[C]([C])[C]c1c([C])c([C])[c]o1;140.1075:[C]([C][C][C][C][C][C]=O)[C][C];143.0855:[C]([C])[C]C([C]N=C([C])[O])=O;145.1009:[C]([C])[C][C]C([C]([C][O])[N])=O;147.1167:[C]([C])[C][c]c([C])c([C])[c][C][C];148.1195:[C]([C])[C][C][C][C][c]c([C])[c][C];149.132:[C]([C])[C][C][C][C][c]c([C])[c][C];155.0876:[C]([C])[C][C]C([C]N=C([C])[O])=O;157.1012:[C]([C])[C][C]C([C]N=C([C])[O])=O;158.1064:[C]([C])[C][C][C]C([C]([C][O])[N])=O;159.117:[C]([C])[C][C][C]C([C]([C][O])[N])=O;161.1328:[C]([C])[C][c]c([C])c([C])[c][C][C][C];162.1365:[C]([C][C])[C][C][C][C][c]c([C])[c][C];163.1471:[C]([C][C])[C][C][C][C][c]c([C])[c][C];166.1231:[C]([C])[C]c1c([C])c([C])c([C][C])o1;169.1019:[C]([C])[C][C][C]C([C]N=C([C])[O])=O;170.1074:[C]([C])[C][C][C]C([C]N=C([C])[O])=O;171.117:[C]([C])[C][C][C]C([C]N=C([C])[O])=O;172.121:[C][C][C][C][C][C]C([C]([C][O])[N])=O;173.0977:[C]([C])[C]C([C]([C][O])N=C([C])[O])=O;173.1329:[C][C][C][C][C][C]C([C]([C][O])[N])=O;175.1487:[C]([C])[C][c]c([C])c([C])[c][C][C][C][C];177.1651:[C]([C][C][C])[C][C][C][C][c]c([C])[c][C];183.1162:[C][C][C][C][C][C]C([C]N=C([C])[O])=O;184.1237:[C][C][C][C][C][C]C([C]N=C([C])[O])=O;185.0983:[C]([C])[C][C]C([C]([C][O])N=C([C])[O])=O;185.1321:[C][C][C][C][C][C]C([C]N=C([C])[O])=O;186.1376:[C]([C][C][C][C][C]C([C]([C][O])[N])=O)[C];187.1133:[C]([C])[C][C]C([C]([C][O])N=C([C])[O])=O;187.1479:[C]([C][C][C][C][C]C([C]([C][O])[N])=O)[C];189.1634:[C]([C])[C][c]c([C])c([C])[c][C][C][C][C][C];197.1322:[C]([C][C][C][C][C]C([C]N=C([C])[O])=O)[C];199.149:[C]([C][C][C][C][C]C([C]N=C([C])[O])=O)[C];201.1279:[C]([C])[C][C][C]C([C]([C][O])N=C([C])[O])=O;201.1604:[C]([C][C][C][C][C]C([C]([C][O])[N])=O)[C][C];203.1791:[C]([C])[C][c]c([C])c([C])[c][C][C][C][C][C][C];209.1338:[C]([C][C][C][C][C]C([C]N=C([C])[O])=O)[C][C];210.136:[C]([C][C][C][C][C]C([C]N=C([C])[O])=O)[C][C];211.1481:[C]([C][C][C][C][C]C([C]N=C([C])[O])=O)[C][C];213.1645:[C]([C][C][C][C][C]C([C]N=C([C])[O])=O)[C][C];215.1435:[C][C][C][C][C][C]C([C]([C][O])N=C([C])[O])=O;215.1784:[C]([C][C][C][C][C]C([C]([C][O])[N])=O)[C][C][C];225.1648:[C]([C][C][C][C][C]C([C]N=C([C])[O])=O)[C][C][C];227.144:[C]([C][C][C][C][C]C([C]([C][O])N=C([C])[O])=O)[C];227.1786:[C]([C][C][C][C][C]C([C]N=C([C])[O])=O)[C][C][C];229.1575:[C]([C][C][C][C][C]C([C]([C][O])N=C([C])[O])=O)[C];229.194:[C]([C][C][C][C][C]C([C]([C][O])[N])=O)[C][C][C][C];232.1694:[C]([C][C][C])[C][C][C][C]c1c([C])c([C])c([C][C])o1;239.1808:[C]([C][C][C][C][C]C([C]N=C([C])[O])=O)[C][C][C][C];241.1975:[C]([C][C][C][C][C]C([C]N=C([C])[O])=O)[C][C][C][C];255.2106:[C]([C][C][C][C][C]C([C]([C])N=C([C])[O])=O)[C][C][C][C];256.2152:[C]([C][C][C][C][C][C][C]([C][O])N=C([C])[O])[C][C][C][C];257.2259:[C]([C][C][C][C][C][C][C]([C][O])N=C([C])[O])[C][C][C][C];259.2331:[C]([C])[C][c]c([C])c([C])[c][C][C][C][C][C][C][C][C][C][C];281.1883:[C]([C][C][C][C][C]C([C]([C][O])N=C([C])[O])=O)[C][C][C][C][c];293.2248:[C]([C])[C][c]o[c][C][C][C][C][C][C][C][C][C][C]C([C][C][O])=O;295.2071:[C]([C][C][C][C][C]C([C]([C][O])N=C([C])[O])=O)[C][C][C][C][c][c];295.243:[C]([C][C][C][C][C]C([C]([C][O])[N])=O)[C][C][C][C][c]c([C])[c][C];296.2457:[C]([C])[C][c]o[c][C][C][C][C][C][C][C][C][C][C]C([C][C][O])=O;309.2556:[C]([C][C][C][C][C]C([C][C][O])=O)[C][C][C][C]c1c([C])c([C])[c]o1;319.243:[C]([C][C][C][C][C]C([C]([C])N=C([C])[O])=O)[C][C][C][C][c]c([C])[c][C];320.2442:[C]([C][C][C][C][C]C([C][C][O])=O)[C][C][C][C]c1c([C])c([C])c([C])o1;331.1995:[C]([C][C][C][C][C]C([C]N=C([C])[O])=O)[C][C][C][C]c1c([C])c([C])[c]o1;331.2654:[C]([C])[C]c1c([C])c([C])c([C][C][C][C][C][C][C][C][C][C]C([C][C])=O)o1;337.253:[C]([C][C][C][C][C]C([C]([C][O])[N])=O)[C][C][C][C]c1c([C])c([C])c([C])o1;338.2553:[C]([C][C][C][C][C]C([C]([C][O])N=C([C])[O])=O)[C][C][C][C][c]c([C])[c][C];355.2803:[C]([C])[C][c]o[c][C][C][C][C][C][C][C][C][C][C]C([C]([C][O])N=C([C])[O])=O;372.2901:[C]([C])[C]c1c([C])c([C])c([C][C][C][C][C][C][C][C][C][C]C([C]([C])N=[C][C])=O)o1;373.2928:[C]([C])[C]c1c([C])c([C])c([C][C][C][C][C][C][C][C][C][C]C([C]([C])N=[C][C])=O)o1;374.2967:[C]([C])[C]c1c([C])c([C])c([C][C][C][C][C][C][C][C][C][C]C([C]([C])N=[C][C])=O)o1;390.2995:[C]([C])[C]c1c([C])c([C])c([C][C][C][C][C][C][C][C][C][C]C([C]([C])N=C([C])[O])=O)o1;391.3044:[C]([C])[C]c1c([C])c([C])c([C][C][C][C][C][C][C][C][C][C]C([C]([C])N=C([C])[O])=O)o1 407.303558792 CNP0315214 C24H41NO4 79.0536:[C6H8-H]+;81.0692:[C6H10-H]+;83.0857:[C6H12-H]+;88.0394:[C3H5NO2]+H+;93.0695:[C7H10-H]+;94.0739:[C7H10]+;95.0855:[C7H10]+H+;96.091:[C7H14-2H]+;97.1018:[C7H14-H]+;106.0723:[C8H12-2H]+;107.0857:[C8H12-H]+;108.0902:[C8H13-H]+;109.1016:[C8H13]+;116.0712:[C5H8NO2+H]+H+;117.0702:[C5H8NO2+2H]+H+;119.0852:[C9H13-2H]+;121.1013:[C9H14-H]+;123.1167:[C9H15]+;129.0686:[C6H8NO2+2H]+H+;131.0853:[C6H10NO2+2H]+H+;133.1011:[C10H15-2H]+;134.1048:[C10H16-2H]+;135.0813:[C9H12O-H]+;135.117:[C10H16-H]+;138.0927:[C9H13O]+H+;140.1075:[C9H16O]+;143.0855:[C7H10NO2+2H]+H+;145.1009:[C7H12NO2+2H]+H+;147.1167:[C11H17-2H]+;148.1195:[C11H18-2H]+;149.132:[C11H18-H]+;155.0876:[C8H12NO2]+H+;157.1012:[C8H12NO2+2H]+H+;158.1064:[C8H14NO2+H]+H+;159.117:[C8H14NO2+2H]+H+;161.1328:[C12H19-2H]+;162.1365:[C12H20-2H]+;163.1471:[C12H20-H]+;166.1231:[C11H17O]+H+;169.1019:[C9H14NO2]+H+;170.1074:[C9H14NO2+H]+H+;171.117:[C9H14NO2+2H]+H+;172.121:[C9H16NO2+H]+H+;173.0977:[C8H14NO3]+H+;173.1329:[C9H16NO2+2H]+H+;175.1487:[C13H21-2H]+;177.1651:[C13H22-H]+;183.1162:[C10H16NO2]+H+;184.1237:[C10H16NO2+H]+H+;185.0983:[C9H16NO3-H]+;185.1321:[C10H16NO2+2H]+H+;186.1376:[C10H18NO2+H]+H+;187.1133:[C9H16NO3]+H+;187.1479:[C10H18NO2+2H]+H+;189.1634:[C14H23-2H]+;197.1322:[C11H18NO2]+H+;199.149:[C11H18NO2+2H]+H+;201.1279:[C10H18NO3]+H+;201.1604:[C11H20NO2+2H]+H+;203.1791:[C15H25-2H]+;209.1338:[C12H20NO2-H]+;210.136:[C12H20NO2]+;211.1481:[C12H20NO2]+H+;213.1645:[C12H20NO2+2H]+H+;215.1435:[C11H20NO3]+H+;215.1784:[C12H22NO2+2H]+H+;225.1648:[C13H22NO2]+H+;227.144:[C12H22NO3-H]+;227.1786:[C13H22NO2+2H]+H+;229.1575:[C12H22NO3]+H+;229.194:[C13H24NO2+2H]+H+;232.1694:[C16H26O-2H]+;239.1808:[C14H25NO2]+;241.1975:[C14H25NO2+H]+H+;255.2106:[C15H26NO2+2H]+H+;256.2152:[C15H28NO2+H]+H+;257.2259:[C15H28NO2+2H]+H+;259.2331:[C19H33-2H]+;281.1883:[C16H28NO3-H]+;293.2248:[C18H31O3-2H]+;295.2071:[C17H28NO3]+H+;295.243:[C18H30NO2+2H]+H+;296.2457:[C18H31O3]+H+;309.2556:[C19H30O3+2H]+H+;319.243:[C20H32NO2]+H+;320.2442:[C20H32O3]+;331.1995:[C20H31NO3-2H]+;331.2654:[C22H35O2]+;337.253:[C20H32NO3+2H]+H+;338.2553:[C20H34NO3+H]+H+;355.2803:[C20H35NO4+H]+H+;372.2901:[C24H37NO2]+H+;373.2928:[C24H37NO2+H]+H+;374.2967:[C24H37NO2+2H]+H+;390.2995:[C24H39NO3]+H+;391.3044:[C24H39NO3+H]+H+ UHFFFAOYSA YPJUZEMVAYYXAV 936.3124521942268 79.0536_16.3;81.0692_40.0;83.0857_20.6;88.0394_231.2;93.0695_111.3;94.0739_17.4;95.0855_119.9;96.091_11.7;97.1018_12.3;106.0723_24.8;107.0857_145.6;108.0902_22.0;109.1016_62.8;116.0712_17.4;117.0702_28.5;119.0852_79.9;121.1013_85.6;123.1167_48.5;129.0686_17.7;131.0853_51.4;133.1011_151.3;134.1048_13.7;135.0813_12.6;135.117_71.4;138.0927_25.1;140.1075_31.4;143.0855_62.8;145.1009_142.7;147.1167_142.7;148.1195_20.3;149.132_31.4;155.0876_12.8;157.1012_97.0;158.1064_18.3;159.117_171.3;161.1328_139.9;162.1365_28.3;163.1471_19.7;166.1231_12.6;169.1019_21.7;170.1074_23.7;171.117_82.8;172.121_19.1;173.0977_11.4;173.1329_97.0;175.1487_31.4;177.1651_12.3;183.1162_34.3;184.1237_11.4;185.0983_16.3;185.1321_54.2;186.1376_28.0;187.1133_16.3;187.1479_77.1;189.1634_23.4;197.1322_40.0;199.149_54.2;201.1279_17.1;201.1604_20.3;203.1791_11.4;209.1338_23.1;210.136_12.3;211.1481_25.4;213.1645_82.8;215.1435_12.0;215.1784_31.4;225.1648_14.3;227.144_57.1;227.1786_65.6;229.1575_12.0;229.194_12.3;232.1694_13.4;239.1808_14.6;241.1975_21.1;255.2106_399.6;256.2152_74.2;257.2259_999.0;259.2331_21.4;281.1883_18.3;293.2248_11.7;295.2071_16.6;295.243_71.4;296.2457_12.0;309.2556_21.7;319.243_54.2;320.2442_18.3;331.1995_12.0;331.2654_24.8;337.253_225.5;338.2553_68.5;355.2803_159.8;372.2901_513.8;373.2928_162.7;374.2967_19.4;390.2995_216.9;391.3044_51.4 96 126 991 991_CNP0315214 1.0 0.8685046667359427 InChI=1S/C24H41NO4/c1-5-6-9-19(3)22-12-7-10-20(28-4)15-13-18(2)14-16-23(26)25-17-8-11-21(25)24(27)29-22/h14,16,18-22H,5-13,15,17H2,1-4H3 1496.0;796.0;696.0;1518.0;1156.0;1056.0;1056.0;1056.0;808.0;1608.0;1256.0;1156.0;1056.0;1056.0;1156.0;1056.0;1201.0;1256.0;1113.0;1156.0;1001.0;696.0;1201.0;1539.0;1439.0;696.0;1001.0;1201.0;1539.0;1439.0;696.0;1001.0;1101.0;1201.0;1044.0;1244.0;1651.0;1001.0;1101.0;1244.0;1201.0;1044.0;1001.0;1201.0;1144.0;1244.0;808.0;753.0;653.0;753.0;1201.0;653.0;1001.0;753.0;1201.0;1156.0;653.0;753.0;753.0;696.0;796.0;696.0;796.0;1013.0;796.0;1213.0;1013.0;765.0;753.0;1113.0;1013.0;808.0;1639.0;796.0;653.0;653.0;1506.0;796.0;1663.0;1563.0;820.0;720.0 2 79.0536:[C](=[C][C]([C])[C])[C];81.0692:[C][C][C]([C])[C]=[C];83.0857:[C][C][C]([C])[C]=[C];88.0394:[C]([C])(C(=O)[O])[N];93.0695:[C]([C][C]([C])[C]=[C])[C];94.0739:[C]([C][C]([C])[C]=[C])[C];95.0855:[C]([C][C]([C])[C]=[C])[C];96.091:[C]([C])[C][C][C][C][C];97.1018:[C]([C])[C][C][C]([C])[C];100.0764:[C]1[C][C][N][C]1[C][O];106.0723:[C]([C][C]([C])[C]=[C])[C][C];107.0857:[C]([C][C]([C])[C]=[C])[C][C];108.0902:[C]([C][C]([C])[C]=[C])[C][C];109.1016:[C]([C][C]([C])[C]=[C])[C][C];121.1013:[C]([C])[C][C][C][C]([C])[C]=[C];123.1167:[C]([C])[C][C][C][C]([C])[C]=[C];129.0686:[C]1[C][C][N][C]1C(=O)O[C];134.1048:[C]([C][C])[C][C][C][C]([C])[C]=[C];135.0813:[C]([C][C]([C])[C]=[C][C]=O)[C][C];135.117:[C]([C][C])[C][C][C][C]([C])[C]=[C];138.0927:[C](=[C][C]([C])[C])C([N][C][C])=O;140.1075:[C]([C][C]([C])[C]=[C])[C]([C])O[C];143.0855:[C]1[C][C][N][C]1C(=O)O[C][C];148.1195:[C]1[C][C]N([C]1)[C][C]=[C][C]([C])[C];149.132:[C]1[C][C]N([C]1)[C][C]=[C][C]([C])[C];152.1071:[C]1[C][C]N([C]1)C([C]=[C][C][C])=O;155.0876:[C]1[C][C][N][C]1C(=O)O[C][C][C];157.1012:[C]1[C][C][N][C]1C(=O)O[C][C][C];162.1365:[C]1[C][C]N([C]1)[C][C]=[C][C]([C])[C][C];163.1471:[C]1[C][C]N([C]1)[C][C]=[C][C]([C])[C][C];166.1231:[C]1[C][C]N([C]1)C([C]=[C][C]([C])[C])=O;169.1019:[C]1[C][C][N][C]1C(=O)O[C][C]([C])[C];170.1074:[C]1[C][C][N][C]1C(=O)O[C][C]([C])[C];171.117:[C]1[C][C][N][C]1C(=O)O[C][C]([C])[C];172.121:[C]([C][C][C]([C][C])O[C]=O)[C]O[C];174.1361:[C]([C][C][C]([C][C])O[C]=O)[C]O[C];175.1107:[C]1[C][C]N([C]1[C]=O)[C][C]=[C][C]([C])[C];183.1162:[C]([C])[C]([C])[C]OC([C]1[C][C][C][N]1)=O;184.1237:[C]([C])[C]([C])[C]OC([C]1[C][C][C][N]1)=O;185.0983:[C]1[C][C]N([C]1C(=O)O[C][C][C])[C]=O;185.1321:[C]([C])[C]([C])[C]OC([C]1[C][C][C][N]1)=O;186.1376:[C]([C][C][C]([C]([C])[C])O[C]=O)[C]O[C];197.1322:[C]([C])[C][C]([C])[C]OC([C]1[C][C][C][N]1)=O;199.149:[C]([C])[C][C]([C])[C]OC([C]1[C][C][C][N]1)=O;201.1604:[C]([C])[C]([C])[C]([C][C][C][C]O[C])O[C]=O;202.1644:[C]([C])[C]([C])[C]([C][C][C][C]O[C])O[C]=O;209.1338:[C]1[C][C]N([C]1[C]=O)C([C]=[C][C]([C])[C][C])=O;210.136:[C]([C])[C][C][C]([C])[C]OC([C]1[C][C][C][N]1)=O;211.1481:[C]([C])[C][C][C]([C])[C]OC([C]1[C][C][C][N]1)=O;213.1645:[C]([C])[C][C][C]([C])[C]OC([C]1[C][C][C][N]1)=O;215.1435:[C]([C][C][C]OC([C]1[C][C][C][N]1)=O)[C]O[C];225.1648:[C]([C])[C][C][C]([C])[C]([C])OC([C]1[C][C][C][N]1)=O;227.144:[C]([C][C][C]OC([C]1[C][C][C][N]1)=O)[C]([C])O[C];227.1786:[C]([C])[C][C][C]([C])[C]([C])OC([C]1[C][C][C][N]1)=O;229.1575:[C]([C][C][C]OC([C]1[C][C][C][N]1)=O)[C]([C])O[C];232.1694:[C]([C][C])[C][C][C][C]([C])[C]=[C]C(N1[C][C][C][C]1)=O;239.1808:[C]([C])[C][C][C]([C])[C]([C][C])OC([C]1[C][C][C][N]1)=O;241.1975:[C]([C])[C][C][C]([C])[C]([C][C])OC([C]1[C][C][C][N]1)=O;255.2106:[C]([C])[C][C][C]([C])[C]([C][C][C])OC([C]1[C][C][C][N]1)=O;256.2152:[C]([C])[C][C][C]([C])[C]([C][C][C][C]([C][C])O[C])O[C]=O;258.2297:[C]([C])[C][C][C]([C])[C]([C][C][C][C]([C][C])O[C])O[C]=O;281.1883:[C]([C])[C][C][C]([C])[C]([C][C][C])OC([C]1[C][C][C]N1[C]=O)=O;286.2628:[C]([C])[C][C][C]([C])[C]([C][C][C][C]([C][C][C][C])O[C])O[C]=O;293.2248:[C]([C])[C][C][C]([C])[C]([C][C][C][C][C][C])OC([C]1[C][C][C][N]1)=O;295.2071:[C]([C])[C][C][C]([C])[C]([C][C])OC([C]1[C][C][C]N1C([C]=[C])=O)=O;295.243:[C]([C])[C][C][C]([C])[C]([C][C][C][C][C][C])OC([C]1[C][C][C][N]1)=O;296.2457:[C]([C])[C][C]([C])[C]([C][C][C][C]([C][C][C]([C])[C]=[C][C]=O)O[C])[O];309.2556:[C]([C])[C][C][C]([C])[C]([C][C][C][C]([C][C][C]([C])[C]=[C][C]=O)O[C])[O];313.2521:[C]([C])[C][C][C]([C])[C]([C][C][C][C]([C])O[C])OC([C]1[C][C][C][N]1)=O;319.243:[C]([C])[C][C][C]([C])[C]([C][C][C][C][C][C][C][C])OC([C]1[C][C][C][N]1)=O;320.2442:[C]([C])[C][C][C]([C])[C]([C][C][C][C][C][C][C][C])OC([C]1[C][C][C][N]1)=O;331.1995:[C]1[C][C][C]([C]([C])[C])OC([C]2[C][C][C]N2C([C]=[C][C]([C])[C][C][C]1)=O)=O;331.2654:[C]([C])[C][C][C]([C])[C]([C][C])OC([C]1[C][C][C]N1[C][C]=[C][C]([C])[C][C])=O;337.253:[C]([C])[C][C][C]([C])[C]([C][C])OC([C]1[C][C][C]N1C([C]=[C][C]([C])[C])=O)=O;338.2553:[C]([C])[C][C][C]([C])[C]([C][C][C][C]([C][C][C]([C])[C]=[C][C]=O)O[C])O[C]=O;339.2587:[C]([C])[C][C][C]([C])[C]([C][C][C][C]([C][C][C]([C])[C]=[C][C]=O)O[C])O[C]=O;354.2792:[C]([C])[C][C][C]([C])[C]([C][C][C][C]([C][C][C]([C])[C]=[C][C]=O)O[C])OC([C])=O;355.2803:[C]([C])[C][C][C]([C])[C]([C][C][C][C]([C][C])O[C])OC([C]1[C][C][C]N1[C]=O)=O;373.2928:[C]([C])[C][C][C]([C])[C][C][C][C][C]([C][C][C]([C])[C]=[C][C]N1[C][C][C][C]1[C]=O)O[C];374.2967:[C]([C])[C][C][C]([C])[C][C][C][C][C]([C][C][C]([C])[C]=[C][C]N1[C][C][C][C]1[C]=O)O[C];390.2995:[C]([C])[C][C][C]([C])[C][C][C][C][C]([C][C][C]([C])[C]=[C]C(N1[C][C][C][C]1[C]=O)=O)O[C];391.3044:[C]([C])[C][C][C]([C])[C][C][C][C][C]([C][C][C]([C])[C]=[C]C(N1[C][C][C][C]1[C]=O)=O)O[C] 407.3035587920001 CNP0072654 C24H41NO4 79.0536:[C6H8-H]+;81.0692:[C6H10-H]+;83.0857:[C6H10]+H+;88.0394:[C3H3NO2+2H]+H+;93.0695:[C7H10-H]+;94.0739:[C7H10]+;95.0855:[C7H10]+H+;96.091:[C7H12]+;97.1018:[C7H14-H]+;100.0764:[C5H7NO+2H]+H+;106.0723:[C8H12-2H]+;107.0857:[C8H12-H]+;108.0902:[C8H12]+;109.1016:[C8H12]+H+;121.1013:[C9H14-H]+;123.1167:[C9H14]+H+;129.0686:[C6H8NO2+2H]+H+;134.1048:[C10H16-2H]+;135.0813:[C9H12O-H]+;135.117:[C10H16-H]+;138.0927:[C8H12NO]+;140.1075:[C9H16O]+;143.0855:[C7H10NO2+2H]+H+;148.1195:[C10H15N-H]+;149.132:[C10H15N]+;152.1071:[C9H13NO]+H+;155.0876:[C8H12NO2]+H+;157.1012:[C8H12NO2+2H]+H+;162.1365:[C11H17N-H]+;163.1471:[C11H17N]+;166.1231:[C10H15NO]+H+;169.1019:[C9H14NO2]+H+;170.1074:[C9H14NO2+H]+H+;171.117:[C9H14NO2+2H]+H+;172.121:[C9H15O3]+H+;174.1361:[C9H15O3+2H]+H+;175.1107:[C11H15NO-2H]+;183.1162:[C10H16NO2]+H+;184.1237:[C10H16NO2+H]+H+;185.0983:[C9H12NO3+2H]+H+;185.1321:[C10H16NO2+2H]+H+;186.1376:[C10H17O3]+H+;197.1322:[C11H18NO2]+H+;199.149:[C11H18NO2+2H]+H+;201.1604:[C11H19O3+H]+H+;202.1644:[C11H19O3+2H]+H+;209.1338:[C12H17NO2+H]+H+;210.136:[C12H21NO2-H]+;211.1481:[C12H21NO2]+;213.1645:[C12H21NO2+H]+H+;215.1435:[C11H18NO3+2H]+H+;225.1648:[C13H23NO2]+;227.144:[C12H20NO3]+H+;227.1786:[C13H23NO2+H]+H+;229.1575:[C12H20NO3+2H]+H+;232.1694:[C15H23NO-H]+;239.1808:[C14H25NO2]+;241.1975:[C14H25NO2+H]+H+;255.2106:[C15H27NO2+H]+H+;256.2152:[C15H28O3]+;258.2297:[C15H28O3+H]+H+;281.1883:[C16H27NO3]+;286.2628:[C17H32O3+H]+H+;293.2248:[C18H30NO2]+H+;295.2071:[C17H27NO3+H]+H+;295.243:[C18H30NO2+2H]+H+;296.2457:[C18H31O3]+H+;309.2556:[C19H34O3-H]+;313.2521:[C18H33NO3+H]+H+;319.243:[C20H34NO2-H]+;320.2442:[C20H34NO2]+;331.1995:[C20H30NO3-H]+;331.2654:[C21H35NO2-2H]+;337.253:[C20H33NO3+H]+H+;338.2553:[C20H34O4]+;339.2587:[C20H34O4]+H+;354.2792:[C21H35O4+2H]+H+;355.2803:[C20H35NO4+H]+H+;373.2928:[C24H41NO2-2H]+;374.2967:[C24H41NO2-H]+;390.2995:[C24H41NO3-H]+;391.3044:[C24H41NO3]+ UHFFFAOYSA BWNYFNVEJYUZSV 813.1917342536601 79.0536_16.3;81.0692_40.0;83.0857_20.6;88.0394_231.2;93.0695_111.3;94.0739_17.4;95.0855_119.9;96.091_11.7;97.1018_12.3;100.0764_37.1;106.0723_24.8;107.0857_145.6;108.0902_22.0;109.1016_62.8;121.1013_85.6;123.1167_48.5;129.0686_17.7;134.1048_13.7;135.0813_12.6;135.117_71.4;138.0927_25.1;140.1075_31.4;143.0855_62.8;148.1195_20.3;149.132_31.4;152.1071_16.0;155.0876_12.8;157.1012_97.0;162.1365_28.3;163.1471_19.7;166.1231_12.6;169.1019_21.7;170.1074_23.7;171.117_82.8;172.121_19.1;174.1361_20.8;175.1107_25.4;183.1162_34.3;184.1237_11.4;185.0983_16.3;185.1321_54.2;186.1376_28.0;197.1322_40.0;199.149_54.2;201.1604_20.3;202.1644_21.7;209.1338_23.1;210.136_12.3;211.1481_25.4;213.1645_82.8;215.1435_12.0;225.1648_14.3;227.144_57.1;227.1786_65.6;229.1575_12.0;232.1694_13.4;239.1808_14.6;241.1975_21.1;255.2106_399.6;256.2152_74.2;258.2297_202.7;281.1883_18.3;286.2628_21.4;293.2248_11.7;295.2071_16.6;295.243_71.4;296.2457_12.0;309.2556_21.7;313.2521_51.4;319.243_54.2;320.2442_18.3;331.1995_12.0;331.2654_24.8;337.253_225.5;338.2553_68.5;339.2587_17.7;354.2792_770.7;355.2803_159.8;373.2928_162.7;374.2967_19.4;390.2995_216.9;391.3044_51.4 82 126 991 991_CNP0072654 0.9403646807666733 0.8231420809182627 InChI=1S/C22H38N4O3/c1-24-17(7-8-20(28)25-12-9-18(27)10-13-25)15-23-22(29)21-19(24)11-14-26(21)16-5-3-2-4-6-16/h16-19,21,27H,2-15H2,1H3,(H,23,29)/p+1 305.0;1449.0;710.0;610.0;305.0;1449.0;1101.0;1201.0;348.0;1201.0;708.0;808.0;348.0;1201.0;1013.0;448.0;348.0;448.0;1158.0;1378.0;1478.0;970.0;653.0;653.0;753.0;1506.0;1070.0;610.0;610.0;710.0;1158.0;1814.0;753.0;653.0;1506.0;1013.0;915.0;1549.0;710.0;610.0;1449.0;1349.0;653.0;1449.0;653.0;753.0;808.0;1349.0;1449.0;808.0;1406.0;1757.0;1001.0;1223.0;1001.0;1423.0;1158.0;405.0;1113.0;1213.0;1256.0;1056.0;753.0;1306.0;1406.0;720.0;820.0;920.0;360.0;460.0 2 83.0857:[C]1[C][C][C][C][C]1;94.0739:[C]1[C][C][C]N1[C][C];96.091:[C]1[C][C][C][C]([C]1)[N];98.097:[C]1[C][C][C][C]([C]1)[N];100.0764:[C]1[C][C]([C][C][N]1)[O];108.0902:[C]([C])[C]N1[C][C][C][C]1;116.0712:[C]([C][C][O])[N]C([C])=O;117.0702:[C]([C][C][O])[N]C([C])=O;129.0686:[C]1[C][C]([C][C]N1[C]=O)[O];131.0853:[C]([C][C]([C])[O])[N]C([C])=O;138.0927:[C]([C])C(N1[C][C][C][C][C]1)=O;140.1075:[C]([C])C(N1[C][C][C][C][C]1)=O;143.0855:[C]1[C][C]([C][C]N1C([C])=O)[O];145.1009:[C]([C])C([N][C][C][C]([C])[O])=O;152.1071:[C]([C][C])C(N1[C][C][C][C][C]1)=O;155.0876:[C]([C])C(N1[C][C][C]([C][C]1)[O])=O;157.1012:[C]([C])C(N1[C][C][C]([C][C]1)[O])=O;158.1064:[C]([C])C(N1[C][C][C]([C][C]1)[O])=O;159.117:[C]([C][C]([C][N+]=[C][O])[N][C])[C]=O;162.1365:[C]1[C][C][C][C]([C]1)N2[C][C][C][C]2[C];163.1471:[C]1[C][C][C][C]([C]1)N2[C][C][C][C]2[C];166.1231:[C]([C][C][C])C(N1[C][C][C][C][C]1)=O;169.1019:[C]([C][C])C(N1[C][C][C]([C][C]1)[O])=O;170.1074:[C]([C][C])C(N1[C][C][C]([C][C]1)[O])=O;171.117:[C]([C][C])C(N1[C][C][C]([C][C]1)[O])=O;172.121:[C]([C][C][C])C(N([C])[C][C][C][O])=O;175.1107:[C]1[C][C][C][C]([C]1)N2[C][C][C][C]2[C]=[N+];183.1162:[C]([C][C][C])C(N1[C][C][C]([C][C]1)[O])=O;184.1237:[C]([C][C][C])C(N1[C][C][C]([C][C]1)[O])=O;185.1321:[C]([C][C][C])C(N1[C][C][C]([C][C]1)[O])=O;186.1376:[C]([C][C][N])C(N1[C][C][C]([C][C]1)[O])=O;187.1479:[C]([C][C][C][N+])C(N([C])[C][C][C][O])=O;197.1322:[C]([C][C][N][C])C(N1[C][C][C]([C][C]1)[O])=O;199.149:[C]([C][C][N][C])C(N1[C][C][C]([C][C]1)[O])=O;201.1604:[C]([C][C]([C])[N][C])C(N([C])[C][C][C][O])=O;209.1338:[C]([C][C][C][N+]=[C][O])C(N1[C][C][C][C][C]1)=O;210.136:[C]([C][C]1[C][N+]=C([C][C]([C][C])N1[C])[O])[C]=O;211.0947:[C]([C][C][C][N+]=[C][O])C(N([C])[C][C][C][O])=O;211.1481:[C]([C][C]([C])[N][C])C(N1[C][C][C]([C][C]1)[O])=O;213.1645:[C]([C][C]([C])[N][C])C(N1[C][C][C]([C][C]1)[O])=O;215.1435:[C]([C][C][C][N+]=[C][O])C(N([C])[C][C][C][O])=O;225.1648:[C]([C][C]([C])N([C])[C])C(N1[C][C][C]([C][C]1)[O])=O;227.144:[C]([C][C][C][N+]=[C][O])C(N1[C][C][C]([C][C]1)[O])=O;227.1786:[C]([C][C]([C])N([C])[C])C(N1[C][C][C]([C][C]1)[O])=O;228.1445:[C]([C][C][C][N+]=[C][O])C(N1[C][C][C]([C][C]1)[O])=O;229.1575:[C]([C][C][C][N+]=[C][O])C(N1[C][C][C]([C][C]1)[O])=O;232.1694:[C]1[C][C][C][C]([C]1)N2[C][C][C]3[C]2[C]=[N+][C][C]N3[C];239.1808:[C]([C][C]([C])N([C])[C][C])C(N1[C][C][C]([C][C]1)[O])=O;241.1975:[C]([C][C]([C])N([C])[C][C])C(N1[C][C][C]([C][C]1)[O])=O;246.1836:[C]1[C][C][C][C]([C]1)N2[C][C][C]3[C]2[C]=[N+][C][C]([C])N3[C];255.2106:[C]([C][C]([C])N([C])[C][C][C])C(N1[C][C][C]([C][C]1)[O])=O;256.2152:[C]([C][C]([C][N+])N([C])[C][C])C(N1[C][C][C]([C][C]1)[O])=O;281.1883:[C]([C][C]1[C][N+]=C([C]2[C]([C][C][N]2)N1[C])[O])C(N([C])[C][C])=O;293.2248:[C]1[C][C][C][C]([C]1)N2[C][C][C]([C]2[C][O])N([C])[C]([C][C][C]=O)[C];295.2071:[C]([C][C]1[C][N+]=C([C]2[C]([C][C][N]2)N1[C])[O])C(N([C][C])[C][C])=O;295.243:[C]1[C][C][C][C]([C]1)N2[C][C][C]([C]2[C][O])N([C])[C]([C][C][C]=O)[C];296.2457:[C]1[C][C][C][C]([C]1)[N][C]2[C]([C])N([C])[C]([C][C][C]=O)[C][N+]=C2[O];309.2556:[C]1[C][C][C][C]([C]1)N2[C][C][C]3[C]2C(=[N+][C][C]([C][C][C]=O)N3[C])[O];319.243:[C]1[C][C][C][C]([C]1)N2[C][C][C]3[C]2[C]=[N+][C][C]([C][C]C([N][C])=O)N3[C];320.2442:[C]1[C][C][C][C]([C]1)N2[C][C][C]3[C]2[C]=[N+][C][C]([C][C]C([N][C])=O)N3[C];331.1995:[C]([C][C]1[C][N+]=C([C]2[C]([C][C]N2[C][C])N1[C])[O])C(N3[C][C][C][C][C]3)=O;331.2654:[C]1[C][C][C][C]([C]1)N2[C][C][C]([C]2)N([C])[C][C][C]C(N3[C][C][C][C][C]3)=O;337.253:[C]1[C][C][C][C]([C]1)N2[C][C][C]3[C]2C(=[N+][C][C]([C][C]C([N][C])=O)N3[C])[O];338.2553:[C]([C])[C][C]([C][C])[N][C]C(=[N+][C][C][C][C]C(N1[C][C][C]([C][C]1)[O])=O)[O];339.2587:[C]([C])[C][C]([C][C])[N][C]C(=[N+][C][C][C][C]C(N1[C][C][C]([C][C]1)[O])=O)[O];372.2901:[C]1[C][C][C][C]([C]1)N2[C][C][C]3[C]2[C]=[N+][C][C]([C][C]C(N4[C][C][C][C][C]4)=O)N3[C];373.2928:[C]1[C][C][C][C]([C]1)N2[C][C][C]3[C]2[C]=[N+][C][C]([C][C]C(N4[C][C][C][C][C]4)=O)N3[C];374.2967:[C]1[C][C][C][C]([C]1)N2[C][C][C]3[C]2[C]=[N+][C][C]([C][C]C(N4[C][C][C][C][C]4)=O)N3[C];390.2995:[C]1[C][C][C][C]([C]1)N2[C][C][C]3[C]2C(=[N+][C][C]([C][C]C(N4[C][C][C][C][C]4)=O)N3[C])[O];391.3044:[C]1[C][C][C][C]([C]1)N2[C][C][C]3[C]2C(=[N+][C][C]([C][C]C(N4[C][C][C][C][C]4)=O)N3[C])[O] 407.3016675280901 CNP0087609 C22H39N4O3+ 83.0857:[C6H11]+;94.0739:[C6H9N-H]+;96.091:[C6H11N-H]+;98.097:[C6H11N]+H+;100.0764:[C5H10NO]+;108.0902:[C7H11N-H]+;116.0712:[C5H8NO2+H]+H+;117.0702:[C5H8NO2+2H]+H+;129.0686:[C6H10NO2]+H+;131.0853:[C6H10NO2+2H]+H+;138.0927:[C8H12NO]+;140.1075:[C8H12NO+H]+H+;143.0855:[C7H12NO2]+H+;145.1009:[C7H12NO2+2H]+H+;152.1071:[C9H13NO]+H+;155.0876:[C8H14NO2-H]+;157.1012:[C8H14NO2]+H+;158.1064:[C8H14NO2+H]+H+;159.117:[C7H12N2O2+2H]+H+;162.1365:[C11H14N+H]+H+;163.1471:[C11H14N+2H]+H+;166.1231:[C10H15NO]+H+;169.1019:[C9H15NO2]+;170.1074:[C9H15NO2]+H+;171.117:[C9H15NO2+H]+H+;172.121:[C9H15NO2+2H]+H+;175.1107:[C11H16N2-H]+;183.1162:[C10H17NO2]+;184.1237:[C10H17NO2]+H+;185.1321:[C10H17NO2+H]+H+;186.1376:[C9H15N2O2+2H]+H+;187.1479:[C9H16N2O2+2H]+H+;197.1322:[C10H18N2O2-H]+;199.149:[C10H18N2O2]+H+;201.1604:[C10H18N2O2+2H]+H+;209.1338:[C11H17N2O2]+;210.136:[C11H18N2O2]+;211.0947:[C10H17N2O3-2H]+;211.1481:[C11H20N2O2-H]+;213.1645:[C11H20N2O2]+H+;215.1435:[C10H17N2O3+H]+H+;225.1648:[C12H21N2O2]+;227.144:[C11H19N2O3]+;227.1786:[C12H21N2O2+H]+H+;228.1445:[C11H19N2O3]+H+;229.1575:[C11H19N2O3+H]+H+;232.1694:[C14H23N3-H]+;239.1808:[C13H23N2O2]+;241.1975:[C13H23N2O2+H]+H+;246.1836:[C15H25N3-H]+;255.2106:[C14H25N2O2+H]+H+;256.2152:[C13H24N3O2+H]+H+;281.1883:[C14H24N4O2]+H+;293.2248:[C17H28N2O2]+H+;295.2071:[C15H26N4O2]+H+;295.243:[C17H28N2O2+2H]+H+;296.2457:[C16H27N3O2+2H]+H+;309.2556:[C17H29N3O2+H]+H+;319.243:[C18H29N4O+H]+H+;320.2442:[C18H29N4O+2H]+H+;331.1995:[C18H29N4O2-2H]+;331.2654:[C20H33N3O]+;337.253:[C18H31N4O2+H]+H+;338.2553:[C18H31N3O3]+H+;339.2587:[C18H31N3O3+H]+H+;372.2901:[C22H35N4O]+H+;373.2928:[C22H35N4O+H]+H+;374.2967:[C22H35N4O+2H]+H+;390.2995:[C22H37N4O2]+H+;391.3044:[C22H37N4O2+H]+H+ UHFFFAOYSA DNJVLSHACAMOBK 770.7181802888371 83.0857_20.6;94.0739_17.4;96.091_11.7;98.097_15.4;100.0764_37.1;108.0902_22.0;116.0712_17.4;117.0702_28.5;129.0686_17.7;131.0853_51.4;138.0927_25.1;140.1075_31.4;143.0855_62.8;145.1009_142.7;152.1071_16.0;155.0876_12.8;157.1012_97.0;158.1064_18.3;159.117_171.3;162.1365_28.3;163.1471_19.7;166.1231_12.6;169.1019_21.7;170.1074_23.7;171.117_82.8;172.121_19.1;175.1107_25.4;183.1162_34.3;184.1237_11.4;185.1321_54.2;186.1376_28.0;187.1479_77.1;197.1322_40.0;199.149_54.2;201.1604_20.3;209.1338_23.1;210.136_12.3;211.0947_16.0;211.1481_25.4;213.1645_82.8;215.1435_12.0;225.1648_14.3;227.144_57.1;227.1786_65.6;228.1445_12.0;229.1575_12.0;232.1694_13.4;239.1808_14.6;241.1975_21.1;246.1836_16.3;255.2106_399.6;256.2152_74.2;281.1883_18.3;293.2248_11.7;295.2071_16.6;295.243_71.4;296.2457_12.0;309.2556_21.7;319.243_54.2;320.2442_18.3;331.1995_12.0;331.2654_24.8;337.253_225.5;338.2553_68.5;339.2587_17.7;372.2901_513.8;373.2928_162.7;374.2967_19.4;390.2995_216.9;391.3044_51.4 70 126 991 991_CNP0087609 0.9083674811696075 0.6593385104687989 InChI=1S/C24H41NO4/c25-16-15-20-13-14-22(18-20)23(19-27)11-8-6-4-2-1-3-5-7-10-21(24(28)29)12-9-17-26/h5,7,18-19,21-23,26H,1-4,6,8-17,25H2,(H,28,29) 796.0;696.0;696.0;448.0;853.0;653.0;653.0;753.0;696.0;696.0;696.0;896.0;796.0;696.0;796.0;1244.0;348.0;1291.0;653.0;1291.0;796.0;896.0;696.0;653.0;853.0;1291.0;1044.0;896.0;348.0;1044.0;1044.0;1291.0;696.0;896.0;696.0;348.0;696.0;1244.0;348.0;696.0;696.0;853.0;720.0;820.0;765.0;348.0;360.0;460.0 2 79.0536:[C]1[C]C([C])=[C][C]1;81.0692:[C]1[C]C([C])=[C][C]1;83.0857:[C][C][C][C]=[C][C];91.0535:[C]1[C]C([C][C])=[C][C]1;93.0695:[C]1[C]C([C][C])=[C][C]1;94.0739:[C]1[C]C([C][C])=[C][C]1;95.0855:[C]1[C]C([C][C])=[C][C]1;96.091:[C]([C][C][C]=[C][C])[C];97.1018:[C]([C][C][C]=[C][C])[C];98.097:[C][C]C([C][C][N])=[C];108.0902:[C]([C][C][C]=[C][C])[C][C];109.1016:[C]([C][C][C]=[C][C])[C][C];123.1167:[C]([C][C][C]=[C])[C][C][C][C];134.1048:[C]1[C]C([C][C][N])=[C][C]1[C][C];135.0813:[C]1[C]C([C][C])=[C][C]1[C][C]=O;138.0927:[C]([C])[C]=[C][C][C][C][C][C][O];140.1075:[C]([C])[C]=[C][C][C][C][C][C][O];147.0827:[C]1[C]C([C][C])=[C][C]1[C]([C])[C]=O;148.1195:[C]1[C]C([C][C][N])=[C][C]1[C]([C])[C];149.132:[C]([C])[C][C]1[C][C]C([C][C][N])=[C]1;152.1071:[C]1[C]C([C][C][N])=[C][C]1[C][C]=O;162.1365:[C]([C])[C]([C])[C]1[C][C]C([C][C][N])=[C]1;163.1471:[C]([C])[C][C][C]1[C][C]C([C][C][N])=[C]1;166.1231:[C]1[C]C([C][C][N])=[C][C]1[C]([C])[C]=O;172.121:[C]([C])=[C][C][C]([C][C][C][O])C(=O)[O];175.1107:[C]([C])[C][C]([C]=O)[C]1[C][C]C([C][C])=[C]1;186.1376:[C]([C])[C]=[C][C][C]([C][C][C][O])C(=O)[O];201.1604:[C][C][C][C]=[C][C][C]([C][C][C][O])C(=O)[O];232.1694:[C]([C][C][C]=[C])[C][C][C][C][C]([C]=O)[C]1[C][C][C]=[C]1;246.1836:[C]([C][C][C]=[C])[C][C][C][C][C]([C]=O)[C][C]=[C][C][C][N];256.2152:[C]([C][C][C]=[C][C][C]([C][C][C][O])C(=O)[O])[C][C][C][C];258.2297:[C]([C][C][C]=[C])[C][C][C][C][C]([C])[C]1[C][C]C([C][C][N])=[C]1;259.2331:[C]([C][C][C]=[C][C])[C][C][C][C][C][C]1[C][C]C([C][C][N])=[C]1;273.221:[C]([C][C][C]=[C][C])[C][C][C][C][C]([C]=O)[C]1[C][C]C([C][C])=[C]1;293.2248:[C]([C][C][C]=[C][C][C]([C])C(=O)[O])[C][C][C][C][C]([C]=O)[C][C][C];296.2457:[C]([C][C][C]=[C][C][C]([C][C][C][O])C(=O)[O])[C][C][C][C][C][C][C];309.2556:[C]([C][C][C]=[C][C][C]([C][C][C][O])C(=O)[O])[C][C][C][C][C][C][C][C];319.243:[C]([C][C][C]=[C][C][C]C(=O)[O])[C][C][C][C][C][C]1[C][C]C([C][C][N])=[C]1;320.2442:[C]([C][C][C]=[C][C][C]C(=O)[O])[C][C][C][C][C][C]1[C][C]C([C][C][N])=[C]1;331.2654:[C]([C][C][C]=[C][C][C][C][C][C][O])[C][C][C][C][C]([C]=O)[C]1[C][C]C([C])=[C]1;337.253:[C]([C][C][C]=[C][C][C]([C])C(=O)[O])[C][C][C][C][C]([C]=O)[C][C]=[C][C][C][N];338.2553:[C]([C][C][C]=[C][C][C]([C][C][C][O])C(=O)[O])[C][C][C][C][C]([C]=O)[C][C][C];339.2587:[C]([C][C][C]=[C][C][C]([C][C][C][O])C(=O)[O])[C][C][C][C][C]([C]=O)[C][C][C];372.2901:[C]([C][C][C]=[C][C][C]([C][C][C])[C]=O)[C][C][C][C][C]([C]=O)[C]1[C][C]C([C][C][N])=[C]1;373.2928:[C]([C][C][C]=[C][C][C]([C][C][C])[C]=O)[C][C][C][C][C]([C]=O)[C]1[C][C]C([C][C][N])=[C]1;374.2967:[C]([C][C][C]=[C][C][C]([C][C][C])C(=O)[O])[C][C][C][C][C]([C]=O)[C]1[C][C]C([C][C])=[C]1;390.2995:[C]([C][C][C]=[C][C][C]([C][C][C])C(=O)[O])[C][C][C][C][C]([C]=O)[C]1[C][C]C([C][C][N])=[C]1;391.3044:[C]([C][C][C]=[C][C][C]([C][C][C])C(=O)[O])[C][C][C][C][C]([C]=O)[C]1[C][C]C([C][C][N])=[C]1 407.3035587920001 CNP0387801 C24H41NO4 79.0536:[C6H8-H]+;81.0692:[C6H8]+H+;83.0857:[C6H10]+H+;91.0535:[C7H9-2H]+;93.0695:[C7H9]+;94.0739:[C7H9]+H+;95.0855:[C7H9+H]+H+;96.091:[C7H12]+;97.1018:[C7H12]+H+;98.097:[C6H11N]+H+;108.0902:[C8H14-2H]+;109.1016:[C8H14-H]+;123.1167:[C9H16-H]+;134.1048:[C9H14N-2H]+;135.0813:[C9H11O]+;138.0927:[C9H15O-H]+;140.1075:[C9H15O]+H+;147.0827:[C10H13O-2H]+;148.1195:[C10H16N-2H]+;149.132:[C10H17N-2H]+;152.1071:[C9H14NO]+;162.1365:[C11H18N-2H]+;163.1471:[C11H19N-2H]+;166.1231:[C10H16NO]+;172.121:[C9H15O3]+H+;175.1107:[C12H17O-2H]+;186.1376:[C10H17O3]+H+;201.1604:[C11H19O3+H]+H+;232.1694:[C16H24O]+;246.1836:[C16H26NO-2H]+;256.2152:[C15H27O3]+H+;258.2297:[C18H30N-2H]+;259.2331:[C18H31N-2H]+;273.221:[C19H29O]+;293.2248:[C18H29O3]+;296.2457:[C18H31O3]+H+;309.2556:[C19H33O3]+;319.243:[C20H33NO2]+;320.2442:[C20H33NO2]+H+;331.2654:[C22H34O2]+H+;337.253:[C20H32NO3+2H]+H+;338.2553:[C20H34O4]+;339.2587:[C20H34O4]+H+;372.2901:[C24H37NO2]+H+;373.2928:[C24H37NO2+H]+H+;374.2967:[C24H36O3+H]+H+;390.2995:[C24H39NO3]+H+;391.3044:[C24H39NO3+H]+H+ UHFFFAOYSA KDYZCXJAKKEXLH 617.3468575631299 79.0536_16.3;81.0692_40.0;83.0857_20.6;91.0535_45.7;93.0695_111.3;94.0739_17.4;95.0855_119.9;96.091_11.7;97.1018_12.3;98.097_15.4;108.0902_22.0;109.1016_62.8;123.1167_48.5;134.1048_13.7;135.0813_12.6;138.0927_25.1;140.1075_31.4;147.0827_13.7;148.1195_20.3;149.132_31.4;152.1071_16.0;162.1365_28.3;163.1471_19.7;166.1231_12.6;172.121_19.1;175.1107_25.4;186.1376_28.0;201.1604_20.3;232.1694_13.4;246.1836_16.3;256.2152_74.2;258.2297_202.7;259.2331_21.4;273.221_59.9;293.2248_11.7;296.2457_12.0;309.2556_21.7;319.243_54.2;320.2442_18.3;331.2654_24.8;337.253_225.5;338.2553_68.5;339.2587_17.7;372.2901_513.8;373.2928_162.7;374.2967_19.4;390.2995_216.9;391.3044_51.4 48 126 991 991_CNP0387801 0.9115086602781007 0.6050208071360921 InChI=1S/C24H41NO4/c1-10-11-21(26-6)15-22(27-7)16-23(28-8)17-24(29-9)19(3)14-18(2)12-13-20(4)25-5/h10,12,14,20-24H,1,11,13,15-17H2,2-4,6-9H3 796.0;696.0;653.0;348.0;348.0;796.0;696.0;696.0;796.0;896.0;1338.0;960.0;348.0;696.0;1238.0;753.0;1438.0;653.0;808.0;1438.0;796.0;696.0;696.0;696.0;796.0;348.0;908.0;348.0;796.0;653.0;808.0;908.0;1438.0;796.0;808.0;908.0;653.0;908.0;448.0;896.0;348.0;696.0;348.0;896.0;448.0;1338.0;708.0 2 79.0536:C([C])(=[C])[C]=[C][C];81.0692:C([C])(=[C])[C]=[C][C];83.0857:[C]([C]=[C][C])[C][C];93.0695:[C][C]=C([C])[C]=[C][C];94.0739:[C]([C]=[C])[C]([C])[N+]#[C-];95.0855:[C][C]=C([C])[C]=[C][C];96.091:[C][C]=C([C])[C]=[C][C];97.1018:[C][C]=C([C])[C]=[C][C];98.097:[C]([C]=[C][C])[C]([C])[N+];106.0723:[C]([C]=[C][C])[C]([C])[N+]#[C-];108.0902:[C]([C]=[C][C])[C]([C])[N+]#[C-];121.1013:[C]([C]=C([C])[C]=[C][C])[C][C];123.1167:[C]([C]=C([C])[C]=[C][C])[C][C];134.1048:[C]([C]=[C][C]=[C][C])[C]([C])[N+]#[C-];138.0927:C([C])(=[C])[C]=C([C])[C]([C])O[C];140.1075:C([C])(=[C])[C]=C([C])[C]([C])O[C];148.1195:[C]([C]=C([C])[C]=[C][C])[C]([C])[N+]#[C-];149.132:[C]([C]=C([C])[C]=[C][C])[C]([C])[N+]#[C-];158.1064:[C]([C]=C([C])[C]=C([C])[C])[C]([C])[N+]#[C-];162.1365:[C]([C][C]([C][C]O[C])O[C])O[C];163.1471:[C]([C]=C([C])[C]=C([C])[C])[C]([C])[N+]#[C-];166.1231:[C]([C]=C([C])[C]=C([C])[C]O[C])[C][C];172.121:[C]([C])([C][C]([C][C]O[C])O[C])O[C];174.1361:[C]([C])([C][C]([C][C]O[C])O[C])O[C];175.1107:[C]([C]=[C][C]=C([C])[C]O[C])[C]([C])[N+]#[C-];186.1376:[C](=[C])[C][C]([C][C]([C][C]O[C])O[C])[O];201.1604:[C](=[C])[C][C]([C][C]([C][C]O[C])O[C])O[C];202.1644:[C](=[C])[C][C]([C][C]([C][C]O[C])O[C])O[C];232.1694:[C]([C])([C][C]([C][C]([C][C]O[C])O[C])O[C])O[C];239.1808:[C]([C]=C([C])[C]=C([C])[C]([C][C]O[C])O[C])[C]([C])[N+];241.1975:[C]([C]=C([C])[C]=C([C])[C]([C][C]O[C])O[C])[C]([C])[N+];246.1836:[C](=[C])[C][C]([C][C]([C][C]([C][C]O[C])O[C])O[C])[O];255.2106:[C]([C]=C([C])[C]=C([C])[C]([C][C]([C])O[C])O[C])[C]([C])[N+];256.2152:C([C])(=[C])[C]=C([C])[C]([C][C]([C][C]([C])O[C])O[C])O[C];272.1983:C([C])(=[C])[C]([C][C]([C][C]([C][C]([C])O[C])O[C])O[C])O[C];293.2248:[C]([C]=C([C])[C]=C([C])[C]([C][C]([C][C][C])O[C])O[C])[C]([C])[N+]#[C-];295.2071:[C]([C]=[C][C]=C([C])[C]([C][C]([C][C]O[C])O[C])O[C])[C]([C])[N+]#[C-];296.2457:[C]([C]=C([C])[C]=C([C])[C]([C][C]([C][C]([C])O[C])O[C])O[C])[C][C];309.2556:[C](=[C])[C][C][C][C]([C][C]([C][C](C([C])=[C]C([C])=[C])O[C])O[C])O[C];313.2521:[C]([C]=C([C])[C]=C([C])[C]([C][C]([C][C]([C])O[C])O[C])O[C])[C]([C])[N+];320.2442:[C](=[C])[C][C][C][C]([C][C]([C][C](C([C])=[C]C([C])=[C][C])O[C])O[C])O[C];337.253:[C]([C]=C([C])[C]=C([C])[C]([C][C]([C][C]([C][C])O[C])O[C])O[C])[C]([C])[N+]#[C-];338.2553:[C](=[C])[C][C]([C][C]([C][C]([C][C](C([C])=[C]C([C])=[C])O[C])O[C])O[C])O[C];339.2587:[C](=[C])[C][C]([C][C]([C][C]([C][C](C([C])=[C]C([C])=[C])O[C])O[C])O[C])O[C];354.2792:[C](=[C])[C][C]([C][C]([C][C]([C][C](C([C])=[C]C([C])=[C][C])O[C])O[C])O[C])O[C];355.2803:[C](=[C])[C][C]([C][C]([C][C]([C][C](C([C])=[C]C([C])=[C][C])O[C])O[C])O[C])O[C];356.2759:[C]([C]=C([C])[C]=C([C])[C]([C][C]([C][C]([C][C]O[C])O[C])O[C])O[C])[C]([C])[N+] 407.303558792 CNP0338405 C24H41NO4 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UHFFFAOYSA HLKNQLQCOZENND 566.4885155581246 79.0536_16.3;81.0692_40.0;83.0857_20.6;93.0695_111.3;94.0739_17.4;95.0855_119.9;96.091_11.7;97.1018_12.3;98.097_15.4;106.0723_24.8;108.0902_22.0;121.1013_85.6;123.1167_48.5;134.1048_13.7;138.0927_25.1;140.1075_31.4;148.1195_20.3;149.132_31.4;158.1064_18.3;162.1365_28.3;163.1471_19.7;166.1231_12.6;172.121_19.1;174.1361_20.8;175.1107_25.4;186.1376_28.0;201.1604_20.3;202.1644_21.7;232.1694_13.4;239.1808_14.6;241.1975_21.1;246.1836_16.3;255.2106_399.6;256.2152_74.2;272.1983_16.3;293.2248_11.7;295.2071_16.6;296.2457_12.0;309.2556_21.7;313.2521_51.4;320.2442_18.3;337.253_225.5;338.2553_68.5;339.2587_17.7;354.2792_770.7;355.2803_159.8;356.2759_14.0 47 126 991 991_CNP0338405 0.8290848007683012 0.5763559008291439 InChI=1S/C25H37N5/c1-17-7-6-8-19-24(17,4)10-9-18(2)25(19,5)12-11-23(3)13-14-30-16-28-21-20(30)22(29-23)27-15-26-21/h15-16,18-19H,1,6-14H2,2-5H3,(H,26,27,29) 1492.0;1158.0;958.0;1244.0;1044.0;1044.0;1044.0;1044.0;1044.0;958.0;1244.0;1144.0;796.0;696.0;696.0;1244.0;796.0;696.0;1244.0;1144.0;796.0;1574.0;1244.0;1144.0;1044.0;1244.0;1144.0;796.0;1774.0;896.0;1574.0;796.0;696.0;796.0;2022.0;896.0;796.0;1306.0;1306.0;1201.0;2022.0;2022.0;1158.0;1058.0;753.0;696.0;1506.0;2186.0;2021.0;1921.0;1922.0;1306.0;1306.0;1306.0;696.0;796.0;1492.0 2 79.0536:C(=[C])([C])[C]([C])[C];81.0692:[C][C][C]([C])[C][C];83.0857:[C][C][C]([C])[C][C];91.0535:[C]1[C][C][C][C]C1=[C];93.0695:[C]1[C][C][C][C]C1=[C];94.0739:[C]1[C][C][C][C]C1=[C];95.0855:[C]([C])C(=[C])[C]([C])[C];96.091:[C]([C])C(=[C])[C]([C])[C];97.1018:[C][C][C]([C])[C]([C])[C];98.097:[C][C]C([C])([C][C])[N];105.0699:[C]1[C][C][C][C]([C])C1=[C];106.0723:[C]1[C][C][C][C]([C])C1=[C];107.0857:[C]1[C][C][C][C]([C])C1=[C];108.0902:[C]1[C][C][C][C]([C])C1=[C];109.1016:[C]1[C][C][C][C]([C])C1=[C];119.0852:[C]1[C][C][C][C]([C][C])C1=[C];121.1013:[C]1[C][C][C]C([C])([C])C1=[C];123.1167:[C]1[C][C][C]C([C])([C])C1=[C];133.1011:[C]1[C][C][C]([C]([C])C1=[C])[C][C];134.1048:[C]1[C][C][C]([C]([C])C1=[C])[C][C];135.117:[C]1[C][C][C]C([C])([C][C])C1=[C];147.0827:[C]1[C][C]([C])[N][c]c2[c]n[c]n12;147.1167:[C]1[C][C][C]([C]([C])C1=[C])[C]([C])[C];148.1195:[C]1[C][C][C]([C]([C])C1=[C])[C]([C])[C];149.132:[C]1[C][C][C]([C]([C])C1=[C])[C]([C])[C];161.1328:[C]1[C][C]([C])C([C])([C])[C]C1([C])[C]=[C];162.1365:[C]1[C][C]([C])C([C])([C])[C]C1([C])[C]=[C];163.1471:[C]1[C][C][C]C([C])([C][C][C][C])C1=[C];173.0977:[C][C]C1([C])[C][C]n2[c]n[c]c2[c][N]1;174.1361:[C]1[C][C][C]2C([C])([C][C][C][C]2[C])C1=[C];175.1107:[C][C]C1([C])[C][C]n2[c]n[c]c2[c][N]1;175.1487:[C]1[C][C][C]2C([C])([C][C][C][C]2[C])C1=[C];177.1651:[C]1[C][C][C]2C([C])([C][C][C][C]2[C])C1=[C];189.1634:[C]1[C][C][C]2C([C])([C][C][C]C2([C])[C])C1=[C];201.1279:[C]([C]C1([C])[C][C]n2[c]n[c]c2[c][N]1)[C][C];202.1644:[C]1[C][C][C]2C([C])([C][C][C]C2([C])[C][C])C1=[C];203.1791:[C]1[C][C][C]2C([C])([C][C][C]C2([C])[C][C])C1=[C];228.1445:[C]([C][C]([C])[C][C]n1[c]nc2c1[c]n[c]n2)[C][C];229.1575:[C]([C][C]([C])[C][C]n1[c]nc2c1[c]n[c]n2)[C][C];229.194:[C]1[C][C][C]2C([C])([C][C][C]C2([C])[C][C][C][C])C1=[C];232.1694:[C]([C]C1([C])[C][C]n2[c]n[c]c2[c][N]1)[C]([C])[C][C];246.1836:[C]([C]C1([C])[C][C]n2[c]n[c]c2[c][N]1)[C]([C])[C]([C])[C];257.2259:[C]1[C][C][C]2C([C])([C][C][C]C2([C])[C][C][C]([C])[C][C])C1=[C];258.2297:[C]1[C][C][C]2C([C])([C][C][C]C2([C])[C][C][C]([C])[C][C])C1=[C];259.2331:[C]1[C][C][C]2C([C])([C][C][C]([C])C2([C])[C][C][C]([C])[C])C1=[C];272.1983:[C]([C]C1([C])[C][C]n2[c]nc3c2c(n[c]n3)[N]1)[C]([C])[C][C];273.221:[C]([C][C]([C])[C][C]n1[c]nc2c1[c]n[c]n2)[C]([C])[C]([C])[C];285.2576:[C]1[C][C][C]2C([C])([C][C][C]([C])C2([C])[C][C][C]([C])[N][c][c])C1=[C];286.2628:[C]([C])[C]1C([C])([C][C][C]([C])C1([C])[C][C]C([C])([C])[N][c])C(=[C])[C];287.2646:[C]([C])[C]1C([C])([C][C][C]([C])C1([C])[C][C]C([C])([C])[N][c])C(=[C])[C];313.2521:[C]1[C][C]([C])C([C])([C][C]C2([C])[C][C]n3[c]n[c]c3[c][N]2)[C]([C])[C]1[C];337.253:[C]1[C][C][C]([C]([C])C1=[C])[C]([C])[C][C][C]([C])[C][C]n2[c]nc3c2[c]n[c]n3;338.2553:[C]1[C][C]([C])C([C])([C][C][C]([C])[C][C]n2[c]nc3c2[c]n[c]n3)[C]([C])[C]1[C];339.2587:[C]1[C][C]([C])C([C])([C][C][C]([C])[C][C]n2[c]nc3c2[c]n[c]n3)[C]([C])[C]1[C];354.2792:[C]1[C][C]([C])C([C])([C][C]C2([C])[C][C]n3[c]nc4c3c(n[c]n4)[N]2)[C]([C])[C]1[C];355.2803:[C]1[C][C]([C])C([C])([C][C]C2([C])[C][C]n3[c]nc4c3c(n[c]n4)[N]2)[C]([C])[C]1[C];356.2759:[C][C][C][C]C([C])([C][C]C([C])([C])[N]c1c2c(n[c]n1)n[c]n2[C])[C]([C])[C][C] 407.304896184 CNP0134615 C25H37N5 79.0536:[C6H8-H]+;81.0692:[C6H11-2H]+;83.0857:[C6H11]+;91.0535:[C7H9-2H]+;93.0695:[C7H9]+;94.0739:[C7H9]+H+;95.0855:[C7H11]+;96.091:[C7H11]+H+;97.1018:[C7H13]+;98.097:[C6H12N]+;105.0699:[C8H11-2H]+;106.0723:[C8H11-H]+;107.0857:[C8H12-H]+;108.0902:[C8H12]+;109.1016:[C8H12]+H+;119.0852:[C9H13-2H]+;121.1013:[C9H14-H]+;123.1167:[C9H14]+H+;133.1011:[C10H15-2H]+;134.1048:[C10H15-H]+;135.117:[C10H16-H]+;147.0827:[C8H9N3]+;147.1167:[C11H17-2H]+;148.1195:[C11H17-H]+;149.132:[C11H17]+;161.1328:[C12H19-2H]+;162.1365:[C12H19-H]+;163.1471:[C12H20-H]+;173.0977:[C10H13N3-2H]+;174.1361:[C13H20-2H]+;175.1107:[C10H13N3]+;175.1487:[C13H20-H]+;177.1651:[C13H20]+H+;189.1634:[C14H22-H]+;201.1279:[C12H16N3-H]+;202.1644:[C15H24-2H]+;203.1791:[C15H24-H]+;228.1445:[C13H16N4]+;229.1575:[C13H16N4]+H+;229.194:[C17H27-2H]+;232.1694:[C14H20N3+H]+H+;246.1836:[C15H22N3+H]+H+;257.2259:[C19H31-2H]+;258.2297:[C19H31-H]+;259.2331:[C19H32-H]+;272.1983:[C15H21N5]+H+;273.221:[C16H22N4+2H]+H+;285.2576:[C20H31N]+;286.2628:[C20H33N-H]+;287.2646:[C20H33N]+;313.2521:[C20H30N3]+H+;337.253:[C21H28N4]+H+;338.2553:[C21H30N4]+;339.2587:[C21H30N4]+H+;354.2792:[C21H31N5]+H+;355.2803:[C21H31N5+H]+H+;356.2759:[C21H32N5+H]+H+ UHFFFAOYSA MHNDHDDEWMNMJM 539.6492068419483 79.0536_16.3;81.0692_40.0;83.0857_20.6;91.0535_45.7;93.0695_111.3;94.0739_17.4;95.0855_119.9;96.091_11.7;97.1018_12.3;98.097_15.4;105.0699_131.3;106.0723_24.8;107.0857_145.6;108.0902_22.0;109.1016_62.8;119.0852_79.9;121.1013_85.6;123.1167_48.5;133.1011_151.3;134.1048_13.7;135.117_71.4;147.0827_13.7;147.1167_142.7;148.1195_20.3;149.132_31.4;161.1328_139.9;162.1365_28.3;163.1471_19.7;173.0977_11.4;174.1361_20.8;175.1107_25.4;175.1487_31.4;177.1651_12.3;189.1634_23.4;201.1279_17.1;202.1644_21.7;203.1791_11.4;228.1445_12.0;229.1575_12.0;229.194_12.3;232.1694_13.4;246.1836_16.3;257.2259_999.0;258.2297_202.7;259.2331_21.4;272.1983_16.3;273.221_59.9;285.2576_134.2;286.2628_21.4;287.2646_14.8;313.2521_51.4;337.253_225.5;338.2553_68.5;339.2587_17.7;354.2792_770.7;355.2803_159.8;356.2759_14.0 57 126 991 991_CNP0134615 0.8066685736439647 0.5261664320873882 InChI=1S/C25H37N5/c1-17-7-9-25-14-22(25,2)8-5-6-18(25)24(17,4)11-10-23(3)12-13-30-16-28-20-19(30)21(29-23)27-15-26-20/h15-18H,5-14H2,1-4H3,(H,26,27,29) 1492.0;1158.0;958.0;1244.0;1044.0;1044.0;1044.0;1044.0;1044.0;958.0;1244.0;1144.0;796.0;696.0;696.0;1244.0;796.0;696.0;1244.0;1144.0;796.0;1574.0;1244.0;1144.0;1044.0;1244.0;1144.0;796.0;1774.0;896.0;1574.0;796.0;696.0;796.0;2022.0;896.0;796.0;1306.0;1306.0;1201.0;2022.0;2022.0;1158.0;1058.0;753.0;696.0;1506.0;2186.0;2021.0;1921.0;2021.0;1306.0;1406.0;1506.0;1392.0;1392.0;1492.0 2 79.0536:[C]([C])[C]1[C][C]1[C];81.0692:[C][C][C]([C])[C][C];83.0857:[C][C][C]([C])[C][C];91.0535:[C]1[C][C][C]2[C][C]2[C]1;93.0695:[C]1[C][C][C]2[C][C]2[C]1;94.0739:[C]1[C][C][C]2[C][C]2[C]1;95.0855:[C]([C])C1([C])[C][C]1[C];96.091:[C]([C])C1([C])[C][C]1[C];97.1018:[C][C][C]([C])[C]([C])[C];98.097:[C][C]C([C])([C][C])[N];105.0699:[C]1[C][C][C]2[C]C2([C])[C]1;106.0723:[C]1[C][C][C]2[C]C2([C])[C]1;107.0857:[C]1[C][C]C2([C])[C][C]2[C]1;108.0902:[C]1[C][C]C2([C])[C][C]2[C]1;109.1016:[C]1[C][C]C2([C])[C][C]2[C]1;119.0852:[C]1[C][C][C]2[C]C2([C][C])[C]1;121.1013:[C]1[C][C]C2([C])[C]C2([C])[C]1;123.1167:[C]1[C][C]C2([C])[C]C2([C])[C]1;133.1011:[C]1[C][C]C2([C])[C][C]2[C]1[C][C];134.1048:[C]1[C][C]C2([C])[C][C]2[C]1[C][C];135.117:[C]1[C][C]C2([C])[C]C2([C][C])[C]1;147.0827:[C]1[C][C]([C])[N][c]c2[c]n[c]n12;147.1167:[C]1[C][C]C2([C])[C][C]2[C]1[C]([C])[C];148.1195:[C]1[C][C]C2([C])[C][C]2[C]1[C]([C])[C];149.132:[C]1[C][C]C2([C])[C][C]2[C]1[C]([C])[C];161.1328:[C]1[C][C]([C])C([C])([C])[C]C12[C][C]2[C];162.1365:[C]1[C][C]([C])C([C])([C])[C]C12[C][C]2[C];163.1471:[C]1[C][C]C2([C])[C]C2([C][C][C][C])[C]1;173.0977:[C][C]C1([C])[C][C]n2[c]n[c]c2[c][N]1;174.1361:[C]1[C][C]C2([C])[C]C32[C][C][C][C]([C])[C]13;175.1107:[C][C]C1([C])[C][C]n2[c]n[c]c2[c][N]1;175.1487:[C]1[C][C]C2([C])[C]C32[C][C][C][C]([C])[C]13;177.1651:[C]1[C][C]C2([C])[C]C32[C][C][C][C]([C])[C]13;189.1634:[C]1[C][C]C2([C])[C]C32[C][C][C]C([C])([C])[C]13;201.1279:[C]([C]C1([C])[C][C]n2[c]n[c]c2[c][N]1)[C][C];202.1644:[C]1[C][C]C2([C])[C]C32[C][C][C]C([C])([C][C])[C]13;203.1791:[C]1[C][C]C2([C])[C]C32[C][C][C]C([C])([C][C])[C]13;228.1445:[C]([C][C]([C])[C][C]n1[c]nc2c1[c]n[c]n2)[C][C];229.1575:[C]([C][C]([C])[C][C]n1[c]nc2c1[c]n[c]n2)[C][C];229.194:[C]1[C][C]C2([C])[C]C32[C][C][C]C([C])([C][C][C][C])[C]13;232.1694:[C]([C]C1([C])[C][C]n2[c]n[c]c2[c][N]1)[C]([C])[C][C];246.1836:[C]([C]C1([C])[C][C]n2[c]n[c]c2[c][N]1)[C]([C])[C]([C])[C];257.2259:[C]1[C][C]C2([C])[C]C32[C][C][C]C([C])([C][C][C]([C])[C][C])[C]13;258.2297:[C]1[C][C]C2([C])[C]C32[C][C][C]C([C])([C][C][C]([C])[C][C])[C]13;259.2331:[C]1[C][C]C2([C])[C]C32[C][C][C]([C])C([C])([C][C][C]([C])[C])[C]13;272.1983:[C]([C]C1([C])[C][C]n2[c]nc3c2c(n[c]n3)[N]1)[C]([C])[C][C];273.221:[C]([C][C]([C])[C][C]n1[c]nc2c1[c]n[c]n2)[C]([C])[C]([C])[C];285.2576:[C]1[C][C]C2([C])[C]C32[C][C][C]([C])C([C])([C][C][C]([C])[N][c][c])[C]13;286.2628:[C]([C])C1([C])[C]C21[C][C][C]([C])C([C])([C][C]C([C])([C])[N][c])[C]2[C];287.2646:[C]([C])C1([C])[C]C21[C][C][C]([C])C([C])([C][C]C([C])([C])[N][c])[C]2[C];313.2521:[C]([C])C1([C])[C]C21[C][C][C]([C])C([C])([C][C]C([C])([C])[N][c]n[c])[C]2[C];337.253:[C]1[C][C]C2([C])[C][C]2[C]1[C]([C])[C][C][C]([C])[C][C]n3[c]nc4c3[c]n[c]n4;338.2553:[C]1[C][C]C2([C])[C][C]2[C]1[C]([C])[C][C][C]([C])[C][C]n3[c]nc4c3[c]n[c]n4;339.2587:[C]1[C][C]C2([C])[C][C]2[C]1[C]([C])[C][C][C]([C])[C][C]n3[c]nc4c3[c]n[c]n4;354.2792:[C]([C][C])[C]C([C])([C][C]C([C])([C])[N]c1c2c(n[c]n1)n[c]n2[C])[C]([C])[C][C];355.2803:[C]([C][C])[C]C([C])([C][C]C([C])([C])[N]c1c2c(n[c]n1)n[c]n2[C])[C]([C])[C][C];356.2759:[C]([C][C])[C]C([C])([C][C]C([C])([C])[N]c1c2c(n[c]n1)n[c]n2[C])[C]([C])[C][C] 407.304896184 CNP0134616 C25H37N5 79.0536:[C6H8-H]+;81.0692:[C6H11-2H]+;83.0857:[C6H11]+;91.0535:[C7H9-2H]+;93.0695:[C7H9]+;94.0739:[C7H9]+H+;95.0855:[C7H11]+;96.091:[C7H11]+H+;97.1018:[C7H13]+;98.097:[C6H12N]+;105.0699:[C8H11-2H]+;106.0723:[C8H11-H]+;107.0857:[C8H12-H]+;108.0902:[C8H12]+;109.1016:[C8H12]+H+;119.0852:[C9H13-2H]+;121.1013:[C9H14-H]+;123.1167:[C9H14]+H+;133.1011:[C10H15-2H]+;134.1048:[C10H15-H]+;135.117:[C10H16-H]+;147.0827:[C8H9N3]+;147.1167:[C11H17-2H]+;148.1195:[C11H17-H]+;149.132:[C11H17]+;161.1328:[C12H19-2H]+;162.1365:[C12H19-H]+;163.1471:[C12H20-H]+;173.0977:[C10H13N3-2H]+;174.1361:[C13H20-2H]+;175.1107:[C10H13N3]+;175.1487:[C13H20-H]+;177.1651:[C13H20]+H+;189.1634:[C14H22-H]+;201.1279:[C12H16N3-H]+;202.1644:[C15H24-2H]+;203.1791:[C15H24-H]+;228.1445:[C13H16N4]+;229.1575:[C13H16N4]+H+;229.194:[C17H27-2H]+;232.1694:[C14H20N3+H]+H+;246.1836:[C15H22N3+H]+H+;257.2259:[C19H31-2H]+;258.2297:[C19H31-H]+;259.2331:[C19H32-H]+;272.1983:[C15H21N5]+H+;273.221:[C16H22N4+2H]+H+;285.2576:[C20H31N]+;286.2628:[C20H33N-H]+;287.2646:[C20H33N]+;313.2521:[C21H34N2-H]+;337.253:[C21H28N4]+H+;338.2553:[C21H28N4+H]+H+;339.2587:[C21H28N4+2H]+H+;354.2792:[C21H32N5]+;355.2803:[C21H32N5]+H+;356.2759:[C21H32N5+H]+H+ UHFFFAOYSA OYPNTPXIXGAEFG 492.6561822900295 79.0536_16.3;81.0692_40.0;83.0857_20.6;91.0535_45.7;93.0695_111.3;94.0739_17.4;95.0855_119.9;96.091_11.7;97.1018_12.3;98.097_15.4;105.0699_131.3;106.0723_24.8;107.0857_145.6;108.0902_22.0;109.1016_62.8;119.0852_79.9;121.1013_85.6;123.1167_48.5;133.1011_151.3;134.1048_13.7;135.117_71.4;147.0827_13.7;147.1167_142.7;148.1195_20.3;149.132_31.4;161.1328_139.9;162.1365_28.3;163.1471_19.7;173.0977_11.4;174.1361_20.8;175.1107_25.4;175.1487_31.4;177.1651_12.3;189.1634_23.4;201.1279_17.1;202.1644_21.7;203.1791_11.4;228.1445_12.0;229.1575_12.0;229.194_12.3;232.1694_13.4;246.1836_16.3;257.2259_999.0;258.2297_202.7;259.2331_21.4;272.1983_16.3;273.221_59.9;285.2576_134.2;286.2628_21.4;287.2646_14.8;313.2521_51.4;337.253_225.5;338.2553_68.5;339.2587_17.7;354.2792_770.7;355.2803_159.8;356.2759_14.0 57 126 991 991_CNP0134616 0.7830108200130043 0.4835421579791494 InChI=1S/C24H41NO4/c1-10-11-21(26-6)15-22(27-7)16-23(28-8)17-24(29-9)19(3)14-18(2)12-13-20(4)25-5/h10,13-14,21-24H,1,3,5,11-12,15-17H2,2,4,6-9H3 796.0;696.0;896.0;348.0;348.0;1160.0;753.0;653.0;653.0;753.0;853.0;1425.0;796.0;696.0;696.0;753.0;1160.0;653.0;853.0;796.0;796.0;696.0;1160.0;696.0;808.0;796.0;1172.0;348.0;708.0;348.0;796.0;753.0;808.0;908.0;796.0;972.0;908.0;753.0;908.0;448.0;896.0;348.0;696.0;712.0;896.0;853.0;696.0 2 79.0536:C([C])([C])=[C][C]=[C];81.0692:C([C])([C])=[C][C]=[C];83.0857:C([C])([C])=[C][C]=[C];91.0535:[C][C]C([C])=[C][C]=[C];93.0695:[C]([C]C([C])=[C])=[C][C];94.0739:[C]([C]C([C])=[C])=[C][C];95.0855:[C]([C]C([C])=[C])=[C][C];96.091:[C]([C]C([C])=[C])=[C][C];97.1018:[C]([C]C([C])=[C])=[C][C];98.097:[C]([C][C][C])=C([C])[N];106.0723:[C]([C][C]=[C])=C([C])N=[C];108.0902:[C]([C][C]=[C])=C([C])N=[C];119.0852:[C]([C]C([C])=[C][C]=[C])=[C][C];121.1013:[C]([C]C([C])=[C][C]=[C])=[C][C];123.1167:[C]([C]C([C])=[C][C]=[C])=[C][C];134.1048:[C]([C][C]=[C][C]=[C])=C([C])N=[C];135.0813:[C][C]C([C])=[C]C(=[C])[C]O[C];138.0927:C([C])([C])=[C]C(=[C])[C]([C])O[C];140.1075:C([C])([C])=[C]C(=[C])[C]([C])O[C];148.1195:[C]([C]C([C])=[C][C]=[C])=C([C])N=[C];149.132:[C]([C]C([C])=[C][C]=[C])=C([C])N=[C];158.1064:[C]([C]C([C])=[C]C(=[C])[C])=C([C])N=[C];162.1365:[C]([C][C]([C][C]O[C])O[C])O[C];163.1471:[C]([C]C([C])=[C]C(=[C])[C])=C([C])N=[C];166.1231:[C]([C]C([C])=[C]C(=[C])[C]O[C])=[C][C];172.121:[C]([C])([C][C]([C][C]O[C])O[C])O[C];174.1361:[C]([C])([C][C]([C][C]O[C])O[C])O[C];175.1107:[C]([C][C]=[C]C(=[C])[C]O[C])=C([C])N=[C];186.1376:[C](=[C])[C]([C][C]([C][C]O[C])O[C])O[C];201.1604:[C](=[C])[C][C]([C][C]([C][C]O[C])O[C])O[C];202.1644:[C](=[C])[C][C]([C][C]([C][C]O[C])O[C])O[C];232.1694:[C]([C])([C][C]([C][C]([C][C]O[C])O[C])O[C])O[C];239.1808:[C]([C]C([C])=[C][C][C]([C][C]O[C])O[C])=C([C])N=[C];246.1836:[C](=[C])[C]([C][C]([C][C]([C][C]O[C])O[C])O[C])O[C];256.2152:C([C])([C])=[C]C(=[C])[C]([C][C]([C][C]([C])O[C])O[C])O[C];272.1983:[C](=[C])[C][C]([C][C]([C][C]([C][C]([C]=[C])O[C])O[C])O[C])[O];281.1883:[C](=[C])[C][C]([C][C]([C][C]([C][C](C(=[C])[C])O[C])O[C])O[C])[O];293.2248:[C](=[C])[C][C][C][C]([C][C]([C][C](C(=[C])[C]=[C][C])O[C])O[C])O[C];295.2071:[C]([C][C]=[C]C(=[C])[C]([C][C]([C][C]O[C])O[C])O[C])=C([C])N=[C];296.2457:[C]([C]C([C])=[C]C(=[C])[C]([C][C]([C][C]([C])O[C])O[C])O[C])=[C][C];309.2556:[C](=[C])[C][C][C][C]([C][C]([C][C](C(=[C])[C]=C([C])[C])O[C])O[C])O[C];320.2442:[C](=[C])[C][C][C][C]([C][C]([C][C](C(=[C])[C]=C([C])[C][C])O[C])O[C])O[C];337.253:[C]([C]C([C])=[C]C(=[C])[C]([C][C]([C][C]([C][C])O[C])O[C])O[C])=C([C])N=[C];338.2553:[C](=[C])[C][C]([C][C]([C][C]([C][C](C(=[C])[C]=C([C])[C])O[C])O[C])O[C])O[C];339.2587:[C](=[C])[C][C]([C][C]([C][C]([C][C](C(=[C])[C]=C([C])[C])O[C])O[C])O[C])O[C];354.2792:[C](=[C])[C][C]([C][C]([C][C]([C][C](C(=[C])[C]=C([C])[C][C])O[C])O[C])O[C])O[C];355.2803:[C]([C]C([C])=[C]C(=[C])[C]([C][C]([C][C]([C][C]([C])O[C])O[C])O[C])O[C])=[C][C] 407.303558792 CNP0236684 C24H41NO4 79.0536:[C6H8-H]+;81.0692:[C6H8]+H+;83.0857:[C6H8+2H]+H+;91.0535:[C7H9-2H]+;93.0695:[C7H10-H]+;94.0739:[C7H10]+;95.0855:[C7H10]+H+;96.091:[C7H10+H]+H+;97.1018:[C7H10+2H]+H+;98.097:[C6H9N+2H]+H+;106.0723:[C7H9N-H]+;108.0902:[C7H9N]+H+;119.0852:[C9H12-H]+;121.1013:[C9H12]+H+;123.1167:[C9H12+2H]+H+;134.1048:[C9H11N]+H+;135.0813:[C9H13O-2H]+;138.0927:[C9H14O]+;140.1075:[C9H14O+H]+H+;148.1195:[C10H14N]+;149.132:[C10H14N]+H+;158.1064:[C11H14N-2H]+;162.1365:[C8H16O3+H]+H+;163.1471:[C11H14N+2H]+H+;166.1231:[C11H16O+H]+H+;172.121:[C9H18O3-2H]+;174.1361:[C9H18O3]+;175.1107:[C11H15NO-2H]+;186.1376:[C10H18O3]+;201.1604:[C11H21O3]+;202.1644:[C11H21O3]+H+;232.1694:[C12H24O4]+;239.1808:[C14H22NO2+2H]+H+;246.1836:[C13H24O4+H]+H+;256.2152:[C15H26O3+H]+H+;272.1983:[C15H26O4+H]+H+;281.1883:[C16H27O4-2H]+;293.2248:[C18H29O3]+;295.2071:[C17H27NO3+H]+H+;296.2457:[C18H30O3+H]+H+;309.2556:[C19H31O3+H]+H+;320.2442:[C20H32O3]+;337.253:[C20H32NO3+2H]+H+;338.2553:[C20H35O4-H]+;339.2587:[C20H35O4]+;354.2792:[C21H36O4+H]+H+;355.2803:[C21H36O4+2H]+H+ UHFFFAOYSA BNWWMIVGZDLKTC 452.7465436767456 79.0536_16.3;81.0692_40.0;83.0857_20.6;91.0535_45.7;93.0695_111.3;94.0739_17.4;95.0855_119.9;96.091_11.7;97.1018_12.3;98.097_15.4;106.0723_24.8;108.0902_22.0;119.0852_79.9;121.1013_85.6;123.1167_48.5;134.1048_13.7;135.0813_12.6;138.0927_25.1;140.1075_31.4;148.1195_20.3;149.132_31.4;158.1064_18.3;162.1365_28.3;163.1471_19.7;166.1231_12.6;172.121_19.1;174.1361_20.8;175.1107_25.4;186.1376_28.0;201.1604_20.3;202.1644_21.7;232.1694_13.4;239.1808_14.6;246.1836_16.3;256.2152_74.2;272.1983_16.3;281.1883_18.3;293.2248_11.7;295.2071_16.6;296.2457_12.0;309.2556_21.7;320.2442_18.3;337.253_225.5;338.2553_68.5;339.2587_17.7;354.2792_770.7;355.2803_159.8 47 126 991 991_CNP0236684 0.7700339794923914 0.4739203292690949 InChI=1S/C24H41NO4/c1-10-11-21(26-6)15-22(27-7)16-23(28-8)17-24(29-9)19(3)14-18(2)12-13-20(4)25-5/h10,12-14,21-24H,1,5,11,15-17H2,2-4,6-9H3 753.0;653.0;853.0;348.0;348.0;1117.0;917.0;696.0;1017.0;896.0;960.0;348.0;696.0;753.0;1161.0;653.0;853.0;808.0;796.0;696.0;1160.0;696.0;696.0;796.0;348.0;753.0;348.0;796.0;753.0;808.0;908.0;796.0;972.0;908.0;753.0;908.0;448.0;896.0;348.0;696.0;712.0;896.0;853.0;708.0 2 79.0536:[C]([C]=[C][C])=[C][C];81.0692:[C]([C]=[C][C])=[C][C];83.0857:[C]([C]=[C][C])=[C][C];91.0535:[C]([C]=C([C])[C])=[C][C];93.0695:[C]([C]=C([C])[C])=[C][C];94.0739:[C]([C]=[C])=C([C])N=[C];95.0855:[C]([C]=C([C])[C])=[C][C];96.091:[C]([C]=[C])=C([C])N=[C];106.0723:[C]([C]=[C][C])=C([C])N=[C];108.0902:[C]([C]=[C][C])=C([C])N=[C];119.0852:[C]([C]=C([C])[C]=[C][C])=[C][C];121.1013:[C]([C]=C([C])[C]=[C][C])=[C][C];123.1167:[C]([C]=C([C])[C]=[C][C])=[C][C];134.1048:[C]([C]=[C][C]=[C][C])=C([C])N=[C];135.0813:[C][C]=C([C])[C]=C([C])[C]O[C];138.0927:C([C])(=[C])[C]=C([C])[C]([C])O[C];140.1075:C([C])(=[C])[C]=C([C])[C]([C])O[C];148.1195:[C]([C]=C([C])[C]=[C][C])=C([C])N=[C];149.132:[C]([C]=C([C])[C]=[C][C])=C([C])N=[C];158.1064:[C]([C]=C([C])[C]=C([C])[C])=C([C])N=[C];162.1365:[C]([C][C]([C][C]O[C])O[C])O[C];163.1471:[C]([C]=C([C])[C]=C([C])[C])=C([C])N=[C];166.1231:[C]([C]=C([C])[C]=C([C])[C]O[C])=[C][C];172.121:[C]([C])([C][C]([C][C]O[C])O[C])O[C];174.1361:[C]([C])([C][C]([C][C]O[C])O[C])O[C];175.1107:[C]([C]=[C][C]=C([C])[C]O[C])=C([C])N=[C];186.1376:[C](=[C])[C][C]([C][C]([C][C]O[C])O[C])[O];201.1604:[C](=[C])[C][C]([C][C]([C][C]O[C])O[C])O[C];202.1644:[C](=[C])[C][C]([C][C]([C][C]O[C])O[C])O[C];232.1694:[C]([C])([C][C]([C][C]([C][C]O[C])O[C])O[C])O[C];239.1808:[C]([C]=C([C])[C]=C([C])[C]([C][C]O[C])O[C])=C([C])[N];246.1836:[C](=[C])[C][C]([C][C]([C][C]([C][C]O[C])O[C])O[C])[O];256.2152:C([C])(=[C])[C]=C([C])[C]([C][C]([C][C]([C])O[C])O[C])O[C];272.1983:C([C])(=[C])[C]([C][C]([C][C]([C][C]([C])O[C])O[C])O[C])O[C];293.2248:[C]([C]=C([C])[C]=C([C])[C]([C][C]([C][C]([C])O[C])O[C])O[C])=[C][C];295.2071:[C]([C]=[C][C]=C([C])[C]([C][C]([C][C]O[C])O[C])O[C])=C([C])N=[C];296.2457:[C]([C]=C([C])[C]=C([C])[C]([C][C]([C][C]([C])O[C])O[C])O[C])=[C][C];309.2556:[C](=[C])[C][C][C][C]([C][C]([C][C](C([C])=[C]C([C])=[C])O[C])O[C])O[C];320.2442:[C](=[C])[C][C][C][C]([C][C]([C][C](C([C])=[C]C([C])=[C][C])O[C])O[C])O[C];337.253:[C]([C]=C([C])[C]=C([C])[C]([C][C]([C][C]([C][C])O[C])O[C])O[C])=C([C])N=[C];338.2553:[C](=[C])[C][C]([C][C]([C][C]([C][C](C([C])=[C]C([C])=[C])O[C])O[C])O[C])O[C];339.2587:[C](=[C])[C][C]([C][C]([C][C]([C][C](C([C])=[C]C([C])=[C])O[C])O[C])O[C])O[C];354.2792:[C](=[C])[C][C]([C][C]([C][C]([C][C](C([C])=[C]C([C])=[C][C])O[C])O[C])O[C])O[C];355.2803:[C]([C]=C([C])[C]=C([C])[C]([C][C]([C][C]([C][C]([C])O[C])O[C])O[C])O[C])=[C][C] 407.303558792 CNP0259882 C24H41NO4 79.0536:[C6H8-H]+;81.0692:[C6H8]+H+;83.0857:[C6H8+2H]+H+;91.0535:[C7H9-2H]+;93.0695:[C7H9]+;94.0739:[C6H7N]+H+;95.0855:[C7H9+H]+H+;96.091:[C6H7N+2H]+H+;106.0723:[C7H8N]+;108.0902:[C7H10N]+;119.0852:[C9H12-H]+;121.1013:[C9H12]+H+;123.1167:[C9H12+2H]+H+;134.1048:[C9H11N]+H+;135.0813:[C9H13O-2H]+;138.0927:[C9H14O]+;140.1075:[C9H14O+H]+H+;148.1195:[C10H14N]+;149.132:[C10H14N]+H+;158.1064:[C11H14N-2H]+;162.1365:[C8H16O3+H]+H+;163.1471:[C11H14N+2H]+H+;166.1231:[C11H16O+H]+H+;172.121:[C9H18O3-2H]+;174.1361:[C9H18O3]+;175.1107:[C11H15NO-2H]+;186.1376:[C10H18O3]+;201.1604:[C11H21O3]+;202.1644:[C11H21O3]+H+;232.1694:[C12H24O4]+;239.1808:[C14H22NO2+2H]+H+;246.1836:[C13H24O4+H]+H+;256.2152:[C15H26O3+H]+H+;272.1983:[C15H28O4]+;293.2248:[C18H30O3-H]+;295.2071:[C17H27NO3+H]+H+;296.2457:[C18H30O3+H]+H+;309.2556:[C19H31O3+H]+H+;320.2442:[C20H32O3]+;337.253:[C20H32NO3+2H]+H+;338.2553:[C20H35O4-H]+;339.2587:[C20H35O4]+;354.2792:[C21H36O4+H]+H+;355.2803:[C21H36O4+2H]+H+ UHFFFAOYSA TWZMSGCRVQUAAE 443.7375056426416 79.0536_16.3;81.0692_40.0;83.0857_20.6;91.0535_45.7;93.0695_111.3;94.0739_17.4;95.0855_119.9;96.091_11.7;106.0723_24.8;108.0902_22.0;119.0852_79.9;121.1013_85.6;123.1167_48.5;134.1048_13.7;135.0813_12.6;138.0927_25.1;140.1075_31.4;148.1195_20.3;149.132_31.4;158.1064_18.3;162.1365_28.3;163.1471_19.7;166.1231_12.6;172.121_19.1;174.1361_20.8;175.1107_25.4;186.1376_28.0;201.1604_20.3;202.1644_21.7;232.1694_13.4;239.1808_14.6;246.1836_16.3;256.2152_74.2;272.1983_16.3;293.2248_11.7;295.2071_16.6;296.2457_12.0;309.2556_21.7;320.2442_18.3;337.253_225.5;338.2553_68.5;339.2587_17.7;354.2792_770.7;355.2803_159.8 44 126 991 991_CNP0259882 0.7659709061395976 1.0 InChI=1S/C19H32N2O4/c1-5-7-14(2)8-6-9-15(3)12-18(24)19(25)20-11-10-17(23)13-21-16(4)22/h6-8,12,17-18,23-24H,5,9-11,13H2,1-4H3,(H,20,25)(H,21,22) 696.0;696.0;348.0;1160.0;696.0;896.0;653.0;696.0;696.0;713.0;613.0;696.0;796.0;796.0;696.0;696.0;796.0;896.0;1160.0;696.0;796.0;896.0;653.0;753.0;853.0;1160.0;753.0;1160.0;796.0;305.0;753.0;448.0;448.0;796.0;612.0;712.0;448.0;1060.0;612.0;720.0;360.0;460.0 2 81.0708:[C]([C])=C([C])[C]=[C];85.0654:C([C])([C])=[C][C][O];95.0854:[C]([C])[C]=C([C])[C]=[C];105.069:[C](=[C][C][C][C])C([C])=[C];121.1013:[C](=[C][C]C([C])=[C])C([C])=[C];123.1162:[C](=[C][C]C([C])=[C])C([C])=[C];128.062:C([C])([C])=[C][C](C(=[N])[O])[O];141.0706:C([C])([C])=[C][C](C(=N[C])[O])[O];142.0777:C([C])([C])=[C][C](C(=N[C])[O])[O];143.0853:[C]([C][C]([C]N=C([C])[O])[O])[N];145.1015:[C]([C][C]([C]N=C([C])[O])[O])[N];155.0851:[C]([C])N=C([C]([C]=C([C])[C])[O])[O];157.1018:[C]([C])N=C([C]([C]=C([C])[C])[O])[O];163.1094:[C]([C])=C([C])[C]=[C][C]C([C])=[C][C][O];167.0862:[C]=[C][C]C([C])=[C][C](C(=N[C])[O])[O];168.091:[C]=[C][C]C([C])=[C][C](C(=N[C])[O])[O];169.1019:[C]=[C][C]C([C])=[C][C](C(=N[C])[O])[O];170.1071:[C]=[C][C]C([C])=[C][C](C(=N[C])[O])[O];171.1142:[C]([C])C([C])=[C][C](C(=N[C][C])[O])[O];181.1033:[C]=[C][C]C([C])=[C][C](C(=N[C][C])[O])[O];183.1161:[C]=[C][C]C([C])=[C][C](C(=N[C][C])[O])[O];184.1236:[C]=[C][C]C([C])=[C][C](C(=N[C][C])[O])[O];194.111:[C](=[C][C]C([C])=[C][C](C(=[N])[O])[O])C([C])=[C];195.1188:[C](=[C][C]C([C])=[C][C](C(=[N])[O])[O])C([C])=[C];196.1258:[C](=[C][C]C([C])=[C][C](C(=[N])[O])[O])C([C])=[C];197.134:[C](=[C][C]C([C])=[C][C](C(=N[C])[O])[O])[C][C];209.132:[C]([C])=C([C])[C]=[C][C]C([C])=[C][C](C(=[N])[O])[O];211.1482:[C](=[C][C]C([C])=[C][C](C(=N[C][C])[O])[O])[C][C];220.1236:[C]([C])=C([C])[C]=[C][C]C([C])=[C][C](C(=N[C])[O])[O];223.1464:[C]([C])[C]=C([C])[C]=[C][C]C([C])=[C][C](C(=[N])[O])[O];227.141:[C]=[C][C]C([C])=[C][C](C(=N[C][C][C]([C])[O])[O])[O];235.147:[C]([C])[C]=C([C])[C]=[C][C]C([C])=[C][C](C(=N[C])[O])[O];245.1544:[C]([C][C]([C]N=C([C])[O])[O])N=C([C]([C]=[C][C])[O])[O];253.1577:[C](=[C][C]C([C])=[C][C](C(=N[C][C][C][O])[O])[O])C([C])=[C];271.17:[C]([C])C([C])=[C][C](C(=N[C][C][C]([C]N=C([C])[O])[O])[O])[O];272.1735:[C]([C])C([C])=[C][C](C(=N[C][C][C]([C]N=C([C])[O])[O])[O])[O];285.1862:[C]=[C][C]C([C])=[C][C](C(=N[C][C][C]([C]N=C([C])[O])[O])[O])[O];297.1849:[C](=[C][C]C([C])=[C][C](C(=N[C][C][C]([C]N=C([C])[O])[O])[O])[O])[C];311.1977:[C](=[C][C]C([C])=[C][C](C(=N[C][C][C]([C]N=C([C])[O])[O])[O])[O])[C][C];317.2249:[C]([C])[C]=C([C])[C]=[C][C]C([C])=[C][C](C(=N[C][C][C][C]N=[C][C])[O])[O];335.237:[C]([C])[C]=C([C])[C]=[C][C]C([C])=[C][C](C(=N[C][C][C]([C]N=[C][C])[O])[O])[O];336.2404:[C]([C])[C]=C([C])[C]=[C][C]C([C])=[C][C](C(=N[C][C][C]([C]N=[C][C])[O])[O])[O] 352.236207504 CNP0210325 C19H32N2O4 81.0708:[C6H8]+H+;85.0654:[C5H8O]+H+;95.0854:[C7H11]+;105.069:[C8H11-2H]+;121.1013:[C9H12]+H+;123.1162:[C9H12+2H]+H+;128.062:[C6H9NO2]+H+;141.0706:[C7H11NO2]+;142.0777:[C7H11NO2]+H+;143.0853:[C6H12N2O2-H]+;145.1015:[C6H12N2O2]+H+;155.0851:[C8H13NO2]+;157.1018:[C8H13NO2+H]+H+;163.1094:[C11H16O-H]+;167.0862:[C9H13NO2]+;168.091:[C9H13NO2]+H+;169.1019:[C9H13NO2+H]+H+;170.1071:[C9H13NO2+2H]+H+;171.1142:[C9H14NO2+2H]+H+;181.1033:[C10H15NO2]+;183.1161:[C10H15NO2+H]+H+;184.1236:[C10H15NO2+2H]+H+;194.111:[C11H15NO2]+H+;195.1188:[C11H15NO2+H]+H+;196.1258:[C11H15NO2+2H]+H+;197.134:[C11H16NO2+2H]+H+;209.132:[C12H17NO2+H]+H+;211.1482:[C12H18NO2+2H]+H+;220.1236:[C13H19NO2-H]+;223.1464:[C13H20NO2]+H+;227.141:[C12H19NO3+H]+H+;235.147:[C14H22NO2-H]+;245.1544:[C11H19N2O4+H]+H+;253.1577:[C14H21NO3+H]+H+;271.17:[C13H22N2O4]+H+;272.1735:[C13H22N2O4+H]+H+;285.1862:[C14H23N2O4+H]+H+;297.1849:[C15H23N2O4+H]+H+;311.1977:[C16H26N2O4]+H+;317.2249:[C19H28N2O2]+H+;335.237:[C19H30N2O3]+H+;336.2404:[C19H30N2O3+H]+H+ UHFFFAOYSA LNMQCLOBYXKUCL 1122.6407958533648 81.0708_75.8;85.0654_72.3;95.0854_160.2;105.069_124.0;121.1013_89.6;123.1162_86.1;128.062_151.6;141.0706_105.1;142.0777_89.6;143.0853_310.0;145.1015_172.2;155.0851_189.5;157.1018_310.0;163.1094_124.0;167.0862_106.8;168.091_74.1;169.1019_275.6;170.1071_206.7;171.1142_129.2;181.1033_129.2;183.1161_275.6;184.1236_68.9;194.111_86.1;195.1188_136.1;196.1258_206.7;197.134_94.7;209.132_189.5;211.1482_105.1;220.1236_72.3;223.1464_91.3;227.141_110.2;235.147_124.0;245.1544_585.6;253.1577_275.6;271.17_999.0;272.1735_134.3;285.1862_161.9;297.1849_86.1;311.1977_105.1;317.2249_163.6;335.237_344.5;336.2404_122.3 42 49 869 869_CNP0210325 1.0 0.8891585177116417 InChI=1S/C19H32N2O4/c1-18(2,3)25-17(23)21-11-6-8-15(21)16(22)20-12-10-19(24)9-5-4-7-14(19)13-20/h14-15,24H,4-13H2,1-3H3 1056.0;1015.0;1013.0;1070.0;970.0;753.0;1044.0;753.0;653.0;753.0;696.0;653.0;808.0;1013.0;1001.0;448.0;348.0;348.0;448.0;348.0;448.0;753.0;653.0;653.0;753.0;1553.0;653.0;753.0;653.0;753.0;653.0;1158.0;796.0;1449.0;1549.0;1449.0;460.0;653.0;1203.0;360.0;460.0 2 81.0708:[C]1[C][C][C][C][C]1;85.0654:[C]([C][C])[C][C]=O;95.0854:[C]1[C][C][C]([C])[C][C]1;121.1013:[C]1[C][C][C]([C])[C]([C]1)[C][C];123.1162:[C]1[C][C][C]([C])[C]([C]1)[C][C];128.062:C([C])([C])([C])OC([N][C])=O;141.0706:[C]1[C][C]([C]([C])[C]N1[C]=O)[O];142.0777:[C]([C])[N]C(=O)OC([C])([C])[C];143.0853:[C]([C])[N]C(=O)OC([C])([C])[C];145.1015:[C]([C])[N]C(=O)OC([C])([C])[C];155.0851:[C]1[C][C]N([C]1)C(=O)O[C]([C])[C];157.1018:[C][C][C][N]C(=O)OC([C])([C])[C];163.1094:[C]1[C][C][C]2[C]N([C][C][C]2[C]1)[C]=O;167.0862:[C]1[C][C]N([C]1C([N][C][C])=O)[C]=O;168.091:[C]1[C][C][C]([C][N][C]=O)C([C]1)([C])[O];169.1019:[C]1[C][C]N([C]1)C(=O)OC([C])([C])[C];170.1071:[C]1[C][C]N([C]1)C(=O)OC([C])([C])[C];171.1142:[C]1[C][C]N([C]1)C(=O)OC([C])([C])[C];181.1033:[C]1[C][C][C]2[C]N([C][C]C2([C]1)[O])[C]=O;183.1161:[C]1[C][C][C]2[C]N([C][C]C2([C]1)[O])[C]=O;184.1236:[C]1[C][C][C]2[C]N([C][C]C2([C]1)[O])[C]=O;194.111:[C]1[C][C][C]2[C]N([C][C]C2([C]1)[O])C([C])=O;195.1188:[C]1[C][C][C]2[C]N([C][C]C2([C]1)[O])C([C])=O;196.1258:[C]1[C][C][C]2[C]N([C][C]C2([C]1)[O])C([C])=O;197.134:[C]1[C][C][C]2[C]N([C][C]C2([C]1)[O])C([C])=O;199.1478:[C]1[C][C]N([C]1[C][N])C(=O)OC([C])([C])[C];209.132:[C]1[C][C][C]2[C]N([C][C]C2([C]1)[O])C([C][C])=O;211.1482:[C]1[C][C][C]2[C]N([C][C]C2([C]1)[O])C([C][C])=O;223.1464:[C]1[C][C][C]2[C]N([C][C]C2([C]1)[O])C([C][C][C])=O;225.1634:[C]1[C][C][C]2[C]N([C][C]C2([C]1)[O])C([C][C][C])=O;227.141:[C]1[C][C]N([C]1C([N][C])=O)C(=O)OC([C])([C])[C];235.147:[C]1[C][C][C]2[C]N([C][C]C2([C]1)[O])C([C]([C][C])[N])=O;253.1577:[C]1[C][C]N([C]1C(N([C][C])[C])=O)C(=O)OC([C])([C])[C];271.17:[C]1[C][C]N([C]1C([N][C][C][C][O])=O)C(=O)OC([C])([C])[C];272.1735:[C]1[C][C]N([C]1C([N][C][C][C][O])=O)C(=O)OC([C])([C])[C];285.1862:[C]1[C][C]N([C]1C([N][C][C][C]([C])[O])=O)C(=O)OC([C])([C])[C];297.1849:[C]1[C][C][C]2[C]N([C][C]C2([C]1)[O])C([C]3[C][C][C]N3C(=O)[O])=O;311.1977:[C]1[C][C][C]2[C]N([C][C]C2([C]1)[O])C([C][N]C(=O)OC([C])([C])[C])=O;317.2249:[C]1[C][C][C]2[C]N([C][C][C]2[C]1)[C][C]3[C][C][C]N3C(=O)OC([C])([C])[C];335.237:[C]1[C][C][C]2[C]N([C][C][C]2[C]1)C([C]3[C][C][C]N3C(=O)OC([C])([C])[C])=O;336.2404:[C]1[C][C][C]2[C]N([C][C][C]2[C]1)C([C]3[C][C][C]N3C(=O)OC([C])([C])[C])=O 352.236207504 CNP0381212 C19H32N2O4 81.0708:[C6H8]+H+;85.0654:[C5H7O+H]+H+;95.0854:[C7H10]+H+;121.1013:[C9H14-H]+;123.1162:[C9H14]+H+;128.062:[C6H11NO2-H]+;141.0706:[C7H10NO2]+H+;142.0777:[C7H13NO2-H]+;143.0853:[C7H13NO2]+;145.1015:[C7H13NO2+H]+H+;155.0851:[C8H13NO2]+;157.1018:[C8H15NO2]+;163.1094:[C10H14NO-H]+;167.0862:[C8H11N2O2]+;168.091:[C9H14NO2]+;169.1019:[C9H16NO2-H]+;170.1071:[C9H16NO2]+;171.1142:[C9H16NO2]+H+;181.1033:[C10H16NO2-H]+;183.1161:[C10H16NO2]+H+;184.1236:[C10H16NO2+H]+H+;194.111:[C11H17NO2-H]+;195.1188:[C11H17NO2]+;196.1258:[C11H17NO2]+H+;197.134:[C11H17NO2+H]+H+;199.1478:[C10H16N2O2+2H]+H+;209.132:[C12H19NO2]+;211.1482:[C12H19NO2+H]+H+;223.1464:[C13H21NO2]+;225.1634:[C13H21NO2+H]+H+;227.141:[C11H18N2O3]+H+;235.147:[C13H21N2O2-2H]+;253.1577:[C13H22N2O3-H]+;271.17:[C13H21N2O4+H]+H+;272.1735:[C13H21N2O4+2H]+H+;285.1862:[C14H23N2O4+H]+H+;297.1849:[C15H23N2O4+H]+H+;311.1977:[C16H26N2O4]+H+;317.2249:[C19H30N2O2-H]+;335.237:[C19H30N2O3]+H+;336.2404:[C19H30N2O3+H]+H+ UHFFFAOYSA MRERUUXNOAWNLS 998.2056259635956 81.0708_75.8;85.0654_72.3;95.0854_160.2;121.1013_89.6;123.1162_86.1;128.062_151.6;141.0706_105.1;142.0777_89.6;143.0853_310.0;145.1015_172.2;155.0851_189.5;157.1018_310.0;163.1094_124.0;167.0862_106.8;168.091_74.1;169.1019_275.6;170.1071_206.7;171.1142_129.2;181.1033_129.2;183.1161_275.6;184.1236_68.9;194.111_86.1;195.1188_136.1;196.1258_206.7;197.134_94.7;199.1478_77.5;209.132_189.5;211.1482_105.1;223.1464_91.3;225.1634_94.7;227.141_110.2;235.147_124.0;253.1577_275.6;271.17_999.0;272.1735_134.3;285.1862_161.9;297.1849_86.1;311.1977_105.1;317.2249_163.6;335.237_344.5;336.2404_122.3 41 49 869 869_CNP0381212 0.9538954218317645 0.8480987480839796 InChI=1S/C19H32N2O4/c22-9-3-4-12-10-15-13-5-1-7-20-8-2-6-14(17(13)20)18(19(24)25)21(15)16(23)11-12/h12-15,17-19,22,24-25H,1-11H2 1156.0;796.0;1306.0;1349.0;1306.0;1306.0;1406.0;653.0;753.0;1144.0;1044.0;1044.0;1144.0;1244.0;1306.0;1349.0;1306.0;1406.0;1306.0;753.0;653.0;753.0;1306.0;1306.0;753.0;653.0;1349.0;1056.0;796.0;696.0;1306.0;1406.0;908.0;1001.0;653.0;720.0;360.0;460.0 2 81.0708:[C]([C][C])[C]([C])[C];85.0654:[C]([C][C][O])[C][C];128.062:[C]([C][C][O])[C][C]C([N])=O;141.0706:[C]([C][C][O])[C][C]C([N][C])=O;142.0777:[C]([C][C][O])[C]([C])[C]C([N])=O;143.0853:[C]([C][C][O])[C]([C])[C]C([N])=O;145.1015:[C]([C][C][N][C])[C][C][C]([O])[O];155.0851:[C]([C][C][O])[C]1[C][C][N]C([C]1)=O;157.1018:[C]([C][C][O])[C]1[C][C][N]C([C]1)=O;167.0862:[C]([C][C][O])[C]1[C][C]N(C([C]1)=O)[C];168.091:[C]([C][C][O])[C]1[C][C]N(C([C]1)=O)[C];169.1019:[C]([C][C][O])[C]1[C][C]N(C([C]1)=O)[C];170.1071:[C]([C][C][O])[C]1[C][C]N(C([C]1)=O)[C];171.1142:[C]([C][C][O])[C]1[C][C]N(C([C]1)=O)[C];181.1033:[C]([C][C][O])[C]1[C][C]([C][C])[N]C([C]1)=O;183.1161:[C]([C][C][O])[C]1[C][C]([C][C])[N]C([C]1)=O;184.1236:[C]1[C][C]N([C][C])[C][C]1[C]([C]([O])[O])[N];194.111:[C]([C][C][O])[C]1[C][C]([C]([C])[C])[N]C([C]1)=O;195.1188:[C]([C][C][O])[C]1[C][C]([C]([C])[C])[N]C([C]1)=O;196.1258:[C]1[C][C]N2[C][C][C][C]([C]2[C]1)[C][C]([O])[O];197.134:[C]1[C][C]N2[C][C][C][C]([C]2[C]1)[C][C]([O])[O];199.1478:[C]1[C][C]N2[C][C][C][C]([C]2[C]1)[C][C]([O])[O];209.132:[C]([C][C][O])[C]1[C][C]([C]([C][C])[C])[N]C([C]1)=O;211.1482:[C]1[C][C]N([C][C])[C]([C]([C])[C])[C]1[C][C]([O])[O];223.1464:[C]1[C][C]N2[C][C][C][C]3[C]2[C]1[C][N][C]3[C]([O])[O];225.1634:[C]1[C][C]N2[C][C][C][C]3[C]2[C]1[C][N][C]3[C]([O])[O];227.141:[C]1[C][C]N([C][C])[C][C]1[C]([C]([O])[O])[N]C([C])=O;235.147:[C]1[C][C]N2[C][C][C][C]3[C]2[C]1[C]N([C]=O)[C]3[C][O];245.1544:[C]1[C][C]N2[C][C][C][C]3[C]2[C]1[C]4[C][C][C]C(N4[C]3)=O;253.1577:[C]1[C][C]N2[C][C][C][C]3[C]2[C]1[C]N([C]=O)[C]3[C]([O])[O];271.17:[C]([C][C][O])[C][C]C([N][C]([C]1[C][C][C][N][C]1)[C]([O])[O])=O;272.1735:[C]([C][C][O])[C][C]C([N][C]([C]1[C][C][C][N][C]1)[C]([O])[O])=O;285.1862:[C]([C][C])[C]1[C][C]2[C]3[C][C][C]N4[C][C][C][C]([C]34)[C]N2C([C]1)=O;297.1849:[C]([C][C][O])[C]1[C][C]2[C]([C][C])[C][C]([C])[C]([C]([O])[O])N2C([C]1)=O;311.1977:[C]([C][C][O])[C]1[C][C]2[C][C]3[C]([C][C][C][N]3)[C]([C]([O])[O])N2C([C]1)=O;317.2249:[C]([C][C])[C]1[C][C]2[C]3[C][C][C]N4[C][C][C][C]([C]34)[C]([C][O])N2C([C]1)=O;335.237:[C]([C][C])[C]1[C][C]2[C]3[C][C][C]N4[C][C][C][C]([C]34)[C]([C]([O])[O])N2C([C]1)=O;336.2404:[C]([C][C])[C]1[C][C]2[C]3[C][C][C]N4[C][C][C][C]([C]34)[C]([C]([O])[O])N2C([C]1)=O 352.23620750399994 CNP0291235 C19H32N2O4 81.0708:[C6H10-H]+;85.0654:[C5H10O-H]+;128.062:[C6H10NO2]+;141.0706:[C7H11NO2]+;142.0777:[C7H12NO2]+;143.0853:[C7H12NO2]+H+;145.1015:[C7H13NO2+H]+H+;155.0851:[C8H13NO2]+;157.1018:[C8H13NO2+H]+H+;167.0862:[C9H14NO2-H]+;168.091:[C9H14NO2]+;169.1019:[C9H14NO2]+H+;170.1071:[C9H14NO2+H]+H+;171.1142:[C9H14NO2+2H]+H+;181.1033:[C10H15NO2]+;183.1161:[C10H16NO2]+H+;184.1236:[C9H16N2O2]+;194.111:[C11H17NO2-H]+;195.1188:[C11H17NO2]+;196.1258:[C11H19NO2-H]+;197.134:[C11H19NO2]+;199.1478:[C11H19NO2+H]+H+;209.132:[C12H19NO2]+;211.1482:[C12H20NO2]+H+;223.1464:[C12H20N2O2-H]+;225.1634:[C12H20N2O2]+H+;227.141:[C11H18N2O3]+H+;235.147:[C13H18N2O2]+H+;245.1544:[C15H22N2O-H]+;253.1577:[C13H20N2O3]+H+;271.17:[C13H22N2O4]+H+;272.1735:[C13H22N2O4+H]+H+;285.1862:[C18H27N2O-2H]+;297.1849:[C16H26NO4]+H+;311.1977:[C16H26N2O4]+H+;317.2249:[C19H28N2O2]+H+;335.237:[C19H30N2O3]+H+;336.2404:[C19H30N2O3+H]+H+ UHFFFAOYSA MJPMVDBGPHPOQH 952.1102535112412 81.0708_75.8;85.0654_72.3;128.062_151.6;141.0706_105.1;142.0777_89.6;143.0853_310.0;145.1015_172.2;155.0851_189.5;157.1018_310.0;167.0862_106.8;168.091_74.1;169.1019_275.6;170.1071_206.7;171.1142_129.2;181.1033_129.2;183.1161_275.6;184.1236_68.9;194.111_86.1;195.1188_136.1;196.1258_206.7;197.134_94.7;199.1478_77.5;209.132_189.5;211.1482_105.1;223.1464_91.3;225.1634_94.7;227.141_110.2;235.147_124.0;245.1544_585.6;253.1577_275.6;271.17_999.0;272.1735_134.3;285.1862_161.9;297.1849_86.1;311.1977_105.1;317.2249_163.6;335.237_344.5;336.2404_122.3 38 49 869 869_CNP0291235 0.9348683322578657 0.6547562177109671 InChI=1S/C19H32N2O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15(22)16-17(23)20-19(25)21(2)18(16)24/h24H,3-14H2,1-2H3,(H,20,23,25) 696.0;1101.0;1001.0;1101.0;1201.0;1465.0;1001.0;1201.0;1101.0;1001.0;1001.0;1101.0;1201.0;1101.0;1001.0;1101.0;1201.0;1101.0;1001.0;1001.0;1201.0;1101.0;1001.0;1101.0;1001.0;1058.0;1465.0;958.0;448.0;448.0;720.0;360.0;460.0 2 85.0654:[C]([C])[C][C][C]=O;128.062:[C]([C])C([c]c(n[C])[O])=O;141.0706:[C]([C])[C]C([c]c(n[C])[O])=O;142.0777:[C]([C])[C]C([c]c(n[C])[O])=O;143.0853:[C]([C])[C]C([c]c(n[C])[O])=O;151.0273:[C]([C])[C]C([c]c(nc=O)[O])=O;155.0851:[C]([C])[C][C]C([c]c(n[C])[O])=O;157.1018:[C]([C])[C][C]C([c]c(n[C])[O])=O;167.0862:[C]([C])[C][C][C]C([c]c(n[C])[O])=O;168.091:[C]([C])[C][C][C]C([c]c(n[C])[O])=O;169.1019:[C]([C])[C][C][C]C([c]c(n[C])[O])=O;170.1071:[C]([C])[C][C][C]C([c]c(n[C])[O])=O;171.1142:[C]([C])[C][C][C]C([c]c(n[C])[O])=O;181.1033:[C]([C])[C][C][C][C]C([c]c(n[C])[O])=O;183.1161:[C]([C])[C][C][C][C]C([c]c(n[C])[O])=O;184.1236:[C]([C])[C][C][C][C]C([c]c(n[C])[O])=O;194.111:[C]([C])[C][C][C][C][C]C([c]c(n[C])[O])=O;195.1188:[C]([C])[C][C][C][C][C]C([c]c(n[C])[O])=O;196.1258:[C]([C])[C][C][C][C][C]C([c]c(n[C])[O])=O;197.134:[C]([C])[C][C][C][C][C]C([c]c(n[C])[O])=O;199.1478:[C]([C])[C][C][C][C][C]C([c]c(n[C])[O])=O;209.132:[C]([C])[C][C][C][C][C][C]C([c]c(n[C])[O])=O;211.1482:[C]([C])[C][C][C][C][C][C]C([c]c(n[C])[O])=O;223.1464:[C]([C])[C][C][C][C][C][C][C]C([c]c(n[C])[O])=O;225.1634:[C]([C])[C][C][C][C][C][C][C]C([c]c(n[C])[O])=O;227.141:[C]([C])[C][C][C][C]C(c(c([n])[O])c(n[C])[O])=O;235.147:[C]([C])[C][C][C][C][C][C][C][C][C]C([c]c([n])[O])=O;253.1577:[C]([C])[C][C][C][C][C][C][C][C]C(c(c([n])[O])[c][O])=O;297.1849:[C]([C])[C][C][C][C][C][C][C]C(c1c(nc(n([C])c1[O])=O)[O])=O;311.1977:[C]([C])[C][C][C][C][C][C][C][C]C(c1c(nc(n([C])c1[O])=O)[O])=O;317.2249:[C]([C])[C][C][C][C][C][C][C][C][C][C][C]C(c1[c]nc(n([C])[c]1)=O)=O;335.237:[C]([C])[C][C][C][C][C][C][C][C][C][C][C]C(c1[c]nc(n([C])c1[O])=O)=O;336.2404:[C]([C])[C][C][C][C][C][C][C][C][C][C][C]C(c1[c]nc(n([C])c1[O])=O)=O 352.236207504 CNP0236169 C19H32N2O4 85.0654:[C5H8O]+H+;128.062:[C6H8NO2+H]+H+;141.0706:[C7H10NO2]+H+;142.0777:[C7H10NO2+H]+H+;143.0853:[C7H10NO2+2H]+H+;151.0273:[C7H7NO3-2H]+;155.0851:[C8H12NO2]+H+;157.1018:[C8H12NO2+2H]+H+;167.0862:[C9H14NO2-H]+;168.091:[C9H14NO2]+;169.1019:[C9H14NO2]+H+;170.1071:[C9H14NO2+H]+H+;171.1142:[C9H14NO2+2H]+H+;181.1033:[C10H16NO2-H]+;183.1161:[C10H16NO2]+H+;184.1236:[C10H16NO2+H]+H+;194.111:[C11H18NO2-2H]+;195.1188:[C11H18NO2-H]+;196.1258:[C11H18NO2]+;197.134:[C11H18NO2]+H+;199.1478:[C11H18NO2+2H]+H+;209.132:[C12H20NO2-H]+;211.1482:[C12H20NO2]+H+;223.1464:[C13H22NO2-H]+;225.1634:[C13H22NO2]+H+;227.141:[C11H17N2O3+H]+H+;235.147:[C14H23NO2-2H]+;253.1577:[C14H22NO3]+H+;297.1849:[C15H23N2O4+H]+H+;311.1977:[C16H25N2O4+H]+H+;317.2249:[C19H28N2O2]+H+;335.237:[C19H30N2O3]+H+;336.2404:[C19H30N2O3+H]+H+ UHFFFAOYSA BMEXQCJUKXZUGX 735.0560413409792 85.0654_72.3;128.062_151.6;141.0706_105.1;142.0777_89.6;143.0853_310.0;151.0273_87.8;155.0851_189.5;157.1018_310.0;167.0862_106.8;168.091_74.1;169.1019_275.6;170.1071_206.7;171.1142_129.2;181.1033_129.2;183.1161_275.6;184.1236_68.9;194.111_86.1;195.1188_136.1;196.1258_206.7;197.134_94.7;199.1478_77.5;209.132_189.5;211.1482_105.1;223.1464_91.3;225.1634_94.7;227.141_110.2;235.147_124.0;253.1577_275.6;297.1849_86.1;311.1977_105.1;317.2249_163.6;335.237_344.5;336.2404_122.3 33 49 869 869_CNP0236169 0.8025094655605017 0.5435977519170019 InChI=1S/C24H32O2/c1-23-13-11-17(25)15-16(23)7-8-19-20-9-10-22(26-18-5-3-4-6-18)24(20,2)14-12-21(19)23/h5,11,13,15,19-22H,3-4,6-10,12,14H2,1-2H3 1056.0;460.0;1439.0;1056.0;1439.0;1639.0;1639.0;1539.0;1439.0;1539.0;796.0;1639.0;1539.0;1492.0;1539.0;1539.0;796.0;808.0;708.0;808.0;360.0;960.0;696.0;843.0;743.0 2 81.0708:[C]1[C][C][C]([C])[C]1;85.0654:[C]1[C][C]=C([C]1)[O];91.0536:[C]1=[C][C][C]=[C][C]1[C];95.0854:[C]1[C][C]C([C])([C])[C]1;105.069:[C]1=[C][C][C]=C([C])[C]1[C];121.1013:[C][C]C1=[C][C][C]=[C][C]1[C];142.0777:[C]1[C]C2=[C][C][C]=[C]C2([C])[C][C]1;143.0853:[C]1[C]C2=[C][C][C]=[C]C2([C])[C][C]1;145.1015:[C]1[C]C2=[C][C][C]=[C]C2([C])[C][C]1;157.1018:[C]1[C]C2=[C][C][C]=[C]C2([C])[C]([C])[C]1;163.1094:[C]1[C][C]=C([C]1)O[C]2[C][C][C][C]2[C];170.1071:[C]1[C]C2=[C][C][C]=[C]C2([C])[C]([C][C])[C]1;171.1142:[C]1[C]C2=[C][C][C]=[C]C2([C])[C]([C][C])[C]1;199.1478:[C]1[C]C(=[C])C([C])([C]=[C])[C]2[C][C][C]([C])[C][C]12;211.1482:[C]1[C]C2=[C][C][C]=[C]C2([C])[C]3[C][C][C]([C])[C][C]13;225.1634:[C]1[C]C2=[C][C][C]=[C]C2([C])[C]3[C][C][C]([C])[C]([C])[C]13;227.141:[C]1[C]C2=[C]C([C]=[C]C2([C])[C]3[C][C][C]([C])[C][C]13)=O;253.1577:[C]1[C]C2=[C]C([C]=[C][C]2[C]3[C][C]C4([C])[C]([C][C][C]4)[C]13)=O;271.17:[C]1[C]C2=[C]C([C]=[C][C]2[C]3[C][C]C4([C])[C]([C][C][C]4[O])[C]13)=O;272.1735:[C]1[C]C2=[C]C([C]=[C][C]2[C]3[C][C]C4([C])[C]([C][C][C]4[O])[C]13)=O;285.1862:[C]1[C]C2=[C]C([C]=[C]C2([C])[C]3[C][C]C4([C])[C]([C][C][C]4[O])[C]13)=O;297.1849:[C]1[C]C2=[C]C([C]=[C]C2([C])[C]3[C][C]C4([C])[C]([C][C][C]4O[C])[C]13)=O;311.1977:[C]1[C]C2=[C]C([C]=[C]C2([C])[C]3[C][C]C4([C])[C]([C][C][C]4O[C]=[C])[C]13)=O;335.237:[C]1[C][C]=C([C]1)O[C]2[C][C][C]3[C]4[C][C]C5=[C][C][C]=[C]C5([C])[C]4[C][C]C32[C];336.2404:[C]1[C][C]=C([C]1)O[C]2[C][C][C]3[C]4[C][C]C5=[C][C][C]=[C]C5([C])[C]4[C][C]C32[C] 352.240230264 CNP0181548 C24H32O2 81.0708:[C6H9]+;85.0654:[C5H7O+H]+H+;91.0536:[C7H6]+H+;95.0854:[C7H11]+;105.069:[C8H8]+H+;121.1013:[C9H10+2H]+H+;142.0777:[C11H12-2H]+;143.0853:[C11H12-H]+;145.1015:[C11H12]+H+;157.1018:[C12H14-H]+;163.1094:[C11H16O-H]+;170.1071:[C13H16-2H]+;171.1142:[C13H16-H]+;199.1478:[C15H20-H]+;211.1482:[C16H20-H]+;225.1634:[C17H22-H]+;227.141:[C16H20O-H]+;253.1577:[C18H22O-H]+;271.17:[C18H22O2]+H+;272.1735:[C18H22O2+H]+H+;285.1862:[C19H25O2]+;297.1849:[C20H25O2]+;311.1977:[C21H26O2]+H+;335.237:[C24H32O-H]+;336.2404:[C24H32O]+ UHFFFAOYSA IUVKMZGDUIUOCP 610.2650128362029 81.0708_75.8;85.0654_72.3;91.0536_87.8;95.0854_160.2;105.069_124.0;121.1013_89.6;142.0777_89.6;143.0853_310.0;145.1015_172.2;157.1018_310.0;163.1094_124.0;170.1071_206.7;171.1142_129.2;199.1478_77.5;211.1482_105.1;225.1634_94.7;227.141_110.2;253.1577_275.6;271.17_999.0;272.1735_134.3;285.1862_161.9;297.1849_86.1;311.1977_105.1;335.237_344.5;336.2404_122.3 25 49 869 869_CNP0181548 0.8426795212875734 0.5080345688224109 InChI=1S/C24H32O2/c1-18(2)22-15-13-19(3)9-8-10-20(4)17-23(22)26-24(25)16-14-21-11-6-5-7-12-21/h5-7,9,11-12,14,16-18,22-23H,8,10,13,15H2,1-4H3 796.0;1056.0;612.0;1539.0;796.0;448.0;696.0;796.0;696.0;1439.0;696.0;796.0;696.0;696.0;448.0;843.0;743.0;1256.0 2 81.0708:[C]([C])=C([C])[C][C];85.0654:[C]([C])([C])[C][C][O];91.0536:[c]1[c][c][c]c([c]1)[C];95.0854:[C]([C][C])=C([C])[C][C];105.069:[c]1[c][c][c]c([c]1)[C]=[C];121.1013:[C]([C][C]C([C])=[C])=C([C])[C];123.1162:[C]([C][C]C([C])=[C])=C([C])[C];163.1094:[C]([C][C]C([C])=[C][C][O])=C([C])[C][C];227.141:[c]1[c][c][c]c([c]1)[C]=[C][C]O[C][C]([C][C])[C]([C])[C];245.1544:[c]1[c][c][c]c([c]1)[C]=[C]C(=O)O[C][C]([C][C])[C]([C])[C];253.1577:[c]1[c][c][c]c([c]1)[C]=[C][C]O[C][C]=C([C])[C][C][C]=[C][C];271.17:[c]1[c][c][c]c([c]1)[C]=[C]C(=O)O[C]([C]=C([C])[C])[C][C]([C])[C];272.1735:[c]1[c][c][c]c([c]1)[C]=[C]C(=O)O[C]([C]=C([C])[C])[C][C]([C])[C];285.1862:[c]1[c][c][c]c([c]1)[C]=[C]C(=O)O[C]([C]=C([C])[C][C])[C][C]([C])[C];297.1849:[c]1[c][c][c]c([c]1)[C]=[C]C(=O)O[C][C]=C([C])[C][C][C]=C([C])[C][C];311.1977:[c]1[c][c][c]c([c]1)[C]=[C]C(=O)O[C]2[C]=C([C])[C][C][C]=C([C])[C][C][C]2;335.237:[c]1[c][c][c]c([c]1)[C]=[C][C]O[C]2[C]=C([C])[C][C][C]=C([C])[C][C][C]2[C]([C])[C];336.2404:[c]1[c][c][c]c([c]1)[C]=[C][C]O[C]2[C]=C([C])[C][C][C]=C([C])[C][C][C]2[C]([C])[C] 352.240230264 CNP0329653 C24H32O2 81.0708:[C6H10-H]+;85.0654:[C5H9O]+;91.0536:[C7H6]+H+;95.0854:[C7H12-H]+;105.069:[C8H7+H]+H+;121.1013:[C9H14-H]+;123.1162:[C9H14]+H+;163.1094:[C11H17O-2H]+;227.141:[C16H20O-H]+;245.1544:[C16H20O2]+H+;253.1577:[C18H20O]+H+;271.17:[C18H22O2]+H+;272.1735:[C18H22O2+H]+H+;285.1862:[C19H24O2]+H+;297.1849:[C20H24O2]+H+;311.1977:[C21H25O2+H]+H+;335.237:[C24H32O-H]+;336.2404:[C24H32O]+ UHFFFAOYSA WFXRZGNFMQPULF 570.3403326638124 81.0708_75.8;85.0654_72.3;91.0536_87.8;95.0854_160.2;105.069_124.0;121.1013_89.6;123.1162_86.1;163.1094_124.0;227.141_110.2;245.1544_585.6;253.1577_275.6;271.17_999.0;272.1735_134.3;285.1862_161.9;297.1849_86.1;311.1977_105.1;335.237_344.5;336.2404_122.3 18 49 869 869_CNP0329653 0.7977557081702473 0.503975955775782 InChI=1S/C24H32O2/c1-17-20-15-16-24(22(20)26-3,23(17,2)19-11-7-8-12-19)21(25)14-13-18-9-5-4-6-10-18/h4-6,9-10,19-20,22H,1,7-8,11-16H2,2-3H3 1044.0;1656.0;348.0;908.0;796.0;348.0;796.0;796.0;696.0;808.0;896.0;1160.0;448.0;696.0;696.0;843.0;743.0;1044.0 2 81.0708:[C]1[C][C][C]([C]1)[C];85.0654:[C][C][C][C]O[C];91.0536:[c]1[c][c][c]c([c]1)[C];95.0854:[C]1[C][C][C]([C]1)[C][C];105.069:[c]1[c][c][c]c([c]1)[C][C];121.1013:[C]1[C][C][C]([C]1)[C]([C])[C]=[C];123.1162:[C]1[C][C][C]([C]1)[C]([C])[C]=[C];163.1094:[C]1[C][C]2C(=[C])C([C])([C])[C]1[C]2O[C];227.141:[C]1[C][C][C]([C]1)C2([C])C(=[C])[C]3[C][C]C2(C([C])=O)[C]3;245.1544:[C]1[C][C][C]([C]1)[C]2C(=[C])[C]3[C][C]C2(C([C])=O)[C]3O[C];253.1577:[c]1[c][c][c]c([c]1)[C][C]C(C23[C][C][C](C(=[C])[C]2[C])[C]3)=O;271.17:[c]1[c][c][c]c([c]1)[C][C]C(C23[C][C][C](C(=[C])[C]2)[C]3O[C])=O;272.1735:[c]1[c][c][c]c([c]1)[C][C]C(C23[C][C][C]([C][C]2[C])[C]3O[C])=O;285.1862:[c]1[c][c][c]c([c]1)[C][C]C(C23[C][C][C](C(=[C])[C]2[C])[C]3O[C])=O;297.1849:[c]1[c][c][c]c([c]1)[C][C]C(C23[C][C][C](C(=[C])C2([C])[C])[C]3O[C])=O;311.1977:[c]1[c][c][c]c([c]1)[C][C]C(C23[C][C][C](C(=[C])C2([C])[C][C])[C]3O[C])=O;335.237:[c]1[c][c][c]c([c]1)[C][C][C]C23[C][C][C](C(=[C])C2([C])[C]4[C][C][C][C]4)[C]3O[C];336.2404:[c]1[c][c][c]c([c]1)[C][C][C]C23[C][C][C](C(=[C])C2([C])[C]4[C][C][C][C]4)[C]3O[C] 352.240230264 CNP0149448 C24H32O2 81.0708:[C6H9]+;85.0654:[C5H9O]+;91.0536:[C7H7]+;95.0854:[C7H12-H]+;105.069:[C8H9]+;121.1013:[C9H14-H]+;123.1162:[C9H14]+H+;163.1094:[C11H15O]+;227.141:[C16H21O-2H]+;245.1544:[C16H22O2-H]+;253.1577:[C18H19O+H]+H+;271.17:[C18H20O2+2H]+H+;272.1735:[C18H21O2+2H]+H+;285.1862:[C19H23O2+H]+H+;297.1849:[C20H24O2]+H+;311.1977:[C21H26O2]+H+;335.237:[C24H32O-H]+;336.2404:[C24H32O]+ UHFFFAOYSA XELMFKCJQTWXBI 565.7839680830841 81.0708_75.8;85.0654_72.3;91.0536_87.8;95.0854_160.2;105.069_124.0;121.1013_89.6;123.1162_86.1;163.1094_124.0;227.141_110.2;245.1544_585.6;253.1577_275.6;271.17_999.0;272.1735_134.3;285.1862_161.9;297.1849_86.1;311.1977_105.1;335.237_344.5;336.2404_122.3 18 49 869 869_CNP0149448 0.7747589279716044 0.4796439019827951 InChI=1S/C24H32O2/c1-17(2)20-14-16-24(4)15-8-9-18(3)22(24)23(20)26-21(25)13-12-19-10-6-5-7-11-19/h5-7,9-13,17,20,22-23H,8,14-16H2,1-4H3 1256.0;1056.0;612.0;1539.0;1144.0;448.0;796.0;696.0;696.0;1439.0;1144.0;1244.0;696.0;696.0;448.0;843.0;743.0;1256.0 2 81.0708:[C]([C])([C])[C]([C])[C];85.0654:[C]([C])([C])[C][C][O];91.0536:[c]1[c][c][c]c([c]1)[C];95.0854:[C]=1[C][C][C]([C])[C][C]1;105.069:[c]1[c][c][c]c([c]1)[C]=[C];121.1013:[C]=1[C][C]C([C])([C])[C]C1[C];123.1162:[C]=1[C][C]C([C])([C])[C]C1[C];163.1094:[C]=1[C][C]C([C])([C][C])[C](C1[C])[C][O];227.141:[c]1[c][c][c]c([c]1)[C]=[C][C]O[C][C]([C][C])[C]([C])[C];245.1544:[c]1[c][c][c]c([c]1)[C]=[C]C(=O)O[C][C]([C][C])[C]([C])[C];253.1577:[c]1[c][c][c]c([c]1)[C]=[C][C]O[C][C]2C([C])=[C][C][C][C]2[C];271.17:[c]1[c][c][c]c([c]1)[C]=[C]C(=O)O[C]2[C]([C][C][C]([C])[C]2)[C][C];272.1735:[c]1[c][c][c]c([c]1)[C]=[C]C(=O)O[C]2[C]([C][C][C]([C])[C]2)[C][C];285.1862:[c]1[c][c][c]c([c]1)[C]=[C]C(=O)O[C]2[C]([C][C][C]([C])[C]2)[C]([C])[C];297.1849:[c]1[c][c][c]c([c]1)[C]=[C]C(=O)O[C][C]2C([C])=[C][C][C]C2([C])[C][C];311.1977:[c]1[c][c][c]c([c]1)[C]=[C]C(=O)O[C]2[C][C][C]C3([C])[C][C][C]=C([C])[C]23;335.237:[c]1[c][c][c]c([c]1)[C]=[C][C]O[C]2[C]([C][C]C3([C])[C][C][C]=C([C])[C]23)[C]([C])[C];336.2404:[c]1[c][c][c]c([c]1)[C]=[C][C]O[C]2[C]([C][C]C3([C])[C][C][C]=C([C])[C]23)[C]([C])[C] 352.240230264 CNP0114392 C24H32O2 81.0708:[C6H11-2H]+;85.0654:[C5H9O]+;91.0536:[C7H6]+H+;95.0854:[C7H9+H]+H+;105.069:[C8H7+H]+H+;121.1013:[C9H14-H]+;123.1162:[C9H14]+H+;163.1094:[C11H17O-2H]+;227.141:[C16H20O-H]+;245.1544:[C16H20O2]+H+;253.1577:[C18H20O]+H+;271.17:[C18H21O2+H]+H+;272.1735:[C18H21O2+2H]+H+;285.1862:[C19H24O2]+H+;297.1849:[C20H24O2]+H+;311.1977:[C21H25O2+H]+H+;335.237:[C24H32O-H]+;336.2404:[C24H32O]+ UHFFFAOYSA HWWJRNPFZYGYNM 538.4678118481784 81.0708_75.8;85.0654_72.3;91.0536_87.8;95.0854_160.2;105.069_124.0;121.1013_89.6;123.1162_86.1;163.1094_124.0;227.141_110.2;245.1544_585.6;253.1577_275.6;271.17_999.0;272.1735_134.3;285.1862_161.9;297.1849_86.1;311.1977_105.1;335.237_344.5;336.2404_122.3 18 49 869 869_CNP0114392 0.7963083899762837 0.4404589681179497 InChI=1S/C22H29N3O/c1-5-22-13-23-11-21(4,20(22)26)12-24(14-22)19(23)18-15(3)25(6-2)17-10-8-7-9-16(17)18/h7-10,19H,5-6,11-14H2,1-4H3/p+1 1670.0;1773.0;1306.0;1730.0;1363.0;1363.0;1836.0;1529.0;1363.0;853.0;853.0;1058.0;843.0;743.0;710.0;610.0 2 85.0654:C([C])([C])([C])[C]=O;91.0536:[c]1[c][c]c([c][c]1)[c];128.062:[c]1[c][c]c([c][c]1)c([c][C])[C];155.0851:[c]1[c][c]c2c([c]1)n([C])c([C])c2[C];170.1071:[C]([C])n1c([C])c(c2[c][c][c][c]c21)[C];171.1142:[C]([C])n1c([C])c(c2[c][c][c][c]c21)[C];227.141:[C]([C])n1c([C])c(c2[c][c][c][c]c21)[C][N][C][C][C];245.1544:[C]([C])C12[C][N+]3[C]C([C])([C]N([C]1)[C]3[c]c([C])[n])C2=O;253.1577:[C]([C])[C]([C])[C][N][C]c1c([C])n([C][C])c2[c][c][c][c]c21;271.17:[C]([C])n1c([C])c(c2[c][c][c][c]c21)[C][N+][C]C([C])([C])[C]=O;272.1735:[C]([C])C12[C][N+]3[C]C([C])([C]N([C]1)[C]3c4c([C])n[c][c]4)C2=O;285.1862:[C]([C])C([C][N+][C]c1c([C])n([C][C])c2[c][c][c][c]c21)([C])[C]=O;297.1849:[c]1[c][c]c2c([c]1)nc([C])c2[C]3[N+]4[C]C5([C])[C]N3[C][C]([C]4)C5=O;311.1977:[c]1[c][c]c2c([c]1)nc([C])c2[C]3[N+]4[C]C5([C])[C]N3[C]C([C])([C]4)C5=O;335.237:[C]([C])C12[C][N+]3[C]C([C])([C]N([C]1)[C]3c4c([C])n([C][C])c5[c][c][c][c]c54)[C]2;336.2404:[C]([C])C12[C][N+]3[C]C([C])([C]N([C]1)[C]3c4c([C])n([C][C])c5[c][c][c][c]c54)[C]2 352.23833900009004 CNP0023937 C22H30N3O+ 85.0654:[C5H7O+H]+H+;91.0536:[C7H4+2H]+H+;128.062:[C10H8]+;155.0851:[C11H10N-H]+;170.1071:[C12H13N-H]+;171.1142:[C12H13N]+;227.141:[C15H18N2]+H+;245.1544:[C14H21N3O-2H]+;253.1577:[C17H22N2-H]+;271.17:[C17H21N2O+H]+H+;272.1735:[C16H21N3O]+H+;285.1862:[C18H23N2O+H]+H+;297.1849:[C18H20N3O+2H]+H+;311.1977:[C19H22N3O+2H]+H+;335.237:[C22H30N3-H]+;336.2404:[C22H30N3]+ UHFFFAOYSA QWMMTCFIMJBDET 494.47720650868695 85.0654_72.3;91.0536_87.8;128.062_151.6;155.0851_189.5;170.1071_206.7;171.1142_129.2;227.141_110.2;245.1544_585.6;253.1577_275.6;271.17_999.0;272.1735_134.3;285.1862_161.9;297.1849_86.1;311.1977_105.1;335.237_344.5;336.2404_122.3 16 49 869 869_CNP0023937 0.6837081223408531 0.3978325588626051 InChI=1S/C22H29N3O/c1-5-10-22-13-24-11-21(3,20(22)26)12-25(14-22)19(24)18-15(2)23(4)17-9-7-6-8-16(17)18/h6-9,19H,5,10-14H2,1-4H3/p+1 743.0;1670.0;1465.0;1263.0;753.0;1406.0;1220.0;1572.0;1363.0;853.0;448.0;843.0 2 85.0654:C([C])([C])([C])[C]=O;91.0536:[c]1[c][c]c([c][c]1)[C];128.062:[c]1[c][c]c([c][c]1)C(=[C][C])[C];227.141:[c]1[c][c]c2c([c]1)[N+]([C])C([C])=C2[C][N][C][C]([C])[C];245.1544:[C]([C])[C]C12[C]N3[C]C([C])([C]N([C]1)[C]3[C]=[C][C])C2=O;271.17:[C]([C])[C][C]([C][N][C]C1=C([C])[N+]([C])c2[c][c][c][c]c21)[C]=O;272.1735:C1([C])=C([c][c][N+]1[C])[C]2N3[C]C4([C])[C]N2[C]C([C])([C]3)C4=O;285.1862:[C]([C])[C]C([C][N][C]C1=C([C])[N+]([C])c2[c][c][c][c]c21)([C])[C]=O;297.1849:[c]1[c][c]c2c([c]1)[N+]C([C])=C2[C]3N4[C]C5([C])[C]N3[C][C]([C]4)C5=O;311.1977:[c]1[c][c]c2c([c]1)[N+]([C])C([C])=C2[C]3N4[C]C5([C])[C]N3[C][C]([C]4)C5=O;335.237:[C]([C])[C]C12[C]N3[C]C([C])([C]N([C]1)[C]3C4=C([C])[N+]([C])c5[c][c][c][c]c54)[C]2;336.2404:[C]([C])[C]C12[C]N3[C]C([C])([C]N([C]1)[C]3C4=C([C])[N+]([C])c5[c][c][c][c]c54)[C]2 352.23833900009004 CNP0292105 C22H30N3O+ 85.0654:[C5H7O+H]+H+;91.0536:[C7H4+2H]+H+;128.062:[C10H8]+;227.141:[C15H19N2]+;245.1544:[C15H22N2O-H]+;271.17:[C17H21N2O+H]+H+;272.1735:[C16H21N3O]+H+;285.1862:[C18H23N2O+H]+H+;297.1849:[C18H20N3O+2H]+H+;311.1977:[C19H23N3O+H]+H+;335.237:[C22H30N3-H]+;336.2404:[C22H30N3]+ UHFFFAOYSA QQWUHXXOTKQMEL 446.6230604978956 85.0654_72.3;91.0536_87.8;128.062_151.6;227.141_110.2;245.1544_585.6;271.17_999.0;272.1735_134.3;285.1862_161.9;297.1849_86.1;311.1977_105.1;335.237_344.5;336.2404_122.3 12 49 869 869_CNP0292105 0.6615218351836172 0.3863249334992749 InChI=1S/C22H29N3O/c1-5-21-11-24-13-22(6-2,20(21)26)14-25(12-21)19(24)18-15(3)23(4)17-10-8-7-9-16(17)18/h7-10,19H,5-6,11-14H2,1-4H3/p+1 743.0;1713.0;1465.0;1306.0;753.0;1363.0;1220.0;1572.0;1406.0;896.0;853.0;843.0 2 85.0654:[C]([C])[C]([C])[C]=O;91.0536:[c]1[c][c]c([c][c]1)[C];128.062:[c]1[c][c]c([c][c]1)C(=[C][C])[C];227.141:[C]([C])[C][C][N][C]C1=C([C])[N+]([C])c2[c][c][c][c]c21;245.1544:[C]([C])C12[C]N3[C]C([C][C])([C]N([C]1)[C]3[C]=[C][C])C2=O;271.17:[C]([C])C([C][N][C]C1=C([C])[N+]([C])c2[c][c][c][c]c21)([C])[C]=O;272.1735:[C]([C])C12[C]N3[C][C]([C]N([C]1)[C]3C4=C([C])[N+]([C])[c][c]4)C2=O;285.1862:[C]([C])C([C]N([C])[C]C1=C([C])[N+]([C])c2[c][c][c][c]c21)([C])[C]=O;297.1849:[c]1[c][c]c2c([c]1)[N+]([C])C([C])=C2[C]3N4[C][C]5[C]N3[C][C]([C]4)C5=O;311.1977:[C]([C])C12[C]N3[C][C]([C]N([C]1)[C]3C4=C([C])[N+]c5[c][c][c][c]c54)C2=O;335.237:[C]([C])C12[C]N3[C]C([C][C])([C]N([C]1)[C]3C4=C([C])[N+]([C])c5[c][c][c][c]c54)[C]2;336.2404:[C]([C])C12[C]N3[C]C([C][C])([C]N([C]1)[C]3C4=C([C])[N+]([C])c5[c][c][c][c]c54)[C]2 352.23833900009 CNP0035009 C22H30N3O+ 85.0654:[C5H7O+H]+H+;91.0536:[C7H4+2H]+H+;128.062:[C10H8]+;227.141:[C15H19N2]+;245.1544:[C15H22N2O-H]+;271.17:[C17H21N2O+H]+H+;272.1735:[C16H21N3O]+H+;285.1862:[C18H23N2O+H]+H+;297.1849:[C18H20N3O+2H]+H+;311.1977:[C19H22N3O+2H]+H+;335.237:[C22H30N3-H]+;336.2404:[C22H30N3]+ UHFFFAOYSA QBEDYTZXZIHXCV 433.70413080162416 85.0654_72.3;91.0536_87.8;128.062_151.6;227.141_110.2;245.1544_585.6;271.17_999.0;272.1735_134.3;285.1862_161.9;297.1849_86.1;311.1977_105.1;335.237_344.5;336.2404_122.3 12 49 869 869_CNP0035009 0.6549884991430672 0.369584296777241 InChI=1S/C22H29N3O/c1-4-21-12-24-14-22(5-2,20(21)26)15-25(13-21)19(24)17-11-23(6-3)18-10-8-7-9-16(17)18/h7-11,19H,4-6,12-15H2,1-3H3/p+1 743.0;1713.0;1465.0;1306.0;1158.0;1363.0;1529.0;1406.0;853.0;853.0;843.0 2 85.0654:[C]([C])[C]([C])[C]=O;91.0536:[c]1[c][c]c([C])[c][c]1;227.141:[C]([C])[C][C][N][C]C1=[C][N+]([C][C])c2[c][c][c][c]c12;245.1544:[C]([C])C12[C]N3[C]C([C][C])([C]N([C]1)[C]3[C]=[C][N+])C2=O;271.17:[C]([C])C([C][N][C]C1=[C][N+]([C][C])c2[c][c][c][c]c12)([C])[C]=O;272.1735:[C]([C])C12[C]N3[C]C([C][C])([C]N([C]1)[C]3C4=[C][N+][c][c]4)C2=O;285.1862:[C]([C])C([C]N([C])[C]C1=[C][N+]([C][C])c2[c][c][c][c]c12)([C])[C]=O;297.1849:[C]([C])C12[C]N3[C][C]([C]N([C]1)[C]3C4=[C][N+]c5[c][c][c][c]c45)C2=O;311.1977:[C]([C])C12[C]N3[C]C([C])([C]N([C]1)[C]3C4=[C][N+]c5[c][c][c][c]c45)C2=O;335.237:[C]([C])C12[C]N3[C]C([C][C])([C]N([C]1)[C]3C4=[C][N+]([C][C])c5[c][c][c][c]c45)[C]2;336.2404:[C]([C])C12[C]N3[C]C([C][C])([C]N([C]1)[C]3C4=[C][N+]([C][C])c5[c][c][c][c]c45)[C]2 352.23833900009 CNP0217966 C22H30N3O+ 85.0654:[C5H7O+H]+H+;91.0536:[C7H4+2H]+H+;227.141:[C15H19N2]+;245.1544:[C14H21N3O-2H]+;271.17:[C17H21N2O+H]+H+;272.1735:[C16H21N3O]+H+;285.1862:[C18H23N2O+H]+H+;297.1849:[C18H20N3O+2H]+H+;311.1977:[C19H22N3O+2H]+H+;335.237:[C22H30N3-H]+;336.2404:[C22H30N3]+ UHFFFAOYSA BIXZCGDSKGXFLQ 414.91040906890805 85.0654_72.3;91.0536_87.8;227.141_110.2;245.1544_585.6;271.17_999.0;272.1735_134.3;285.1862_161.9;297.1849_86.1;311.1977_105.1;335.237_344.5;336.2404_122.3 11 49 869 869_CNP0217966 0.6453820000312659 0.3463408453057654 InChI=1S/C24H32O2/c25-23-18-22(19-24(26)20-23)17-11-8-6-4-2-1-3-5-7-10-14-21-15-12-9-13-16-21/h3,5,9,12-13,15-16,18-20,25-26H,1-2,4,6-8,10-11,14,17H2 796.0;1772.0;348.0;908.0;796.0;348.0;448.0;796.0;2648.0;2648.0;348.0;2648.0;720.0;360.0;460.0;808.0 2 81.0708:[C]([C])=[C][C][C][C];85.0654:[C]([C])[c][c][c][O];91.0536:[c]1[c][c][c]c([C])[c]1;95.0854:[C][C][C]=[C][C][C][C];105.069:[c]1[c][c][c]c([C][C])[c]1;121.1013:[C]([C])[C]c1[c][c][c][c][c]1;123.1162:[C]([C][C]=[C])[C][C][C][C][C];145.1015:[C](=[C])[C][C][C]c1[c][c][c][c][c]1;163.1094:[C]([C])[C][C][C]c1[c][c][c]c([c]1)[O];227.141:[C]([C][C]=[C][C])[C][C][C][C][C]c1[c][c][c]c([c]1)[O];272.1735:[C]([C][C]=[C][C][C][C][c])[C][C][C][C][C][c][c]c([c][c][O])[O];285.1862:[C]([C][C]=[C][C][C][C][c][c])[C][C][C][C][C][c][c]c([c][c][O])[O];311.1977:[C]([C][C]=[C][C][C][C]c([c][c])[c])[C][C][C][C][C][c][c]c([c][c][O])[O];317.2249:[C]([C][C]=[C][C][C][C]c1[c][c][c][c][c]1)[C][C][C][C][C]c2[c][c][c][c][c]2;335.237:[C]([C][C]=[C][C][C][C]c1[c][c][c][c][c]1)[C][C][C][C][C]c2[c][c][c]c([c]2)[O];336.2404:[C]([C][C]=[C][C][C][C]c1[c][c][c][c][c]1)[C][C][C][C][C]c2[c][c][c]c([c]2)[O] 352.240230264 CNP0316257 C24H32O2 81.0708:[C6H10-H]+;85.0654:[C5H6O+2H]+H+;91.0536:[C7H7]+;95.0854:[C7H12-H]+;105.069:[C8H9]+;121.1013:[C9H11+H]+H+;123.1162:[C9H16-H]+;145.1015:[C11H13]+;163.1094:[C11H13O+H]+H+;227.141:[C16H21O-2H]+;272.1735:[C18H26O2-2H]+;285.1862:[C19H27O2-2H]+;311.1977:[C21H29O2-2H]+;317.2249:[C24H28]+H+;335.237:[C24H30O]+H+;336.2404:[C24H30O+H]+H+ UHFFFAOYSA KPPSMCABJGUZGW 388.8163622105916 81.0708_75.8;85.0654_72.3;91.0536_87.8;95.0854_160.2;105.069_124.0;121.1013_89.6;123.1162_86.1;145.1015_172.2;163.1094_124.0;227.141_110.2;272.1735_134.3;285.1862_161.9;311.1977_105.1;317.2249_163.6;335.237_344.5;336.2404_122.3 16 49 869 869_CNP0316257 0.6608250046897034 0.3262775315869236 InChI=1S/C20H28N6/c1-24(17-11-5-2-6-12-17)18-21-19(25-13-7-3-8-14-25)23-20(22-18)26-15-9-4-10-16-26/h2,5-6,11-12H,3-4,7-10,13-16H2,1H3 610.0;2122.0;1326.0;405.0;1631.0;1463.0;1529.0;1529.0;653.0;653.0 2 85.0654:[C]([C])N([C])[c][n];163.1094:[C]1[C][C][C]N([C]1)c2n[c]n[c]n2;227.141:[c]1[c][c][c]c([c]1)N([C])[c]n[c]N2[C][C][C][C][C]2;245.1544:[C]1[C][C][C]N([C]1)c2n[c]nc(n2)N3[C][C][C][C][C]3;253.1577:[c]1[c][c][c]c([c]1)N([C])[c]nc(n[c])N2[C][C][C][C][C]2;271.17:[c]1[c][c][c]c([c]1)N([C])c2nc(nc(n2)[N])[N][C][C][C][C];272.1735:[C]1[C][C][C]N([C]1)c2nc(nc(n2)N3[C][C][C][C][C]3)[N][c];285.1862:[C]1[C][C][C]N([C]1)c2nc(nc(n2)N3[C][C][C][C][C]3)[N][c][c];297.1849:[c]1[c][c][c]c([c]1)N([C])c2nc(nc(n2)N3[C][C][C][C][C]3)[N][C];311.1977:[c]1[c][c][c]c([c]1)N([C])c2nc(nc(n2)N3[C][C][C][C][C]3)[N][C][C] 352.237544896 CNP0262099 C20H28N6 85.0654:[C4H6N2+2H]+H+;163.1094:[C8H10N4]+H+;227.141:[C14H18N3-H]+;245.1544:[C13H20N5-H]+;253.1577:[C15H18N4-H]+;271.17:[C14H16N6+2H]+H+;272.1735:[C14H20N6]+;285.1862:[C15H21N6]+;297.1849:[C16H20N6]+H+;311.1977:[C17H22N6]+H+ UHFFFAOYSA OHALAMXNXDHVRO 366.29246772981526 85.0654_72.3;163.1094_124.0;227.141_110.2;245.1544_585.6;253.1577_275.6;271.17_999.0;272.1735_134.3;285.1862_161.9;297.1849_86.1;311.1977_105.1 10 49 869 869_CNP0262099 0.6159481964646937 0.3159491603007364 InChI=1S/C24H32O2/c25-23(19-22-16-12-18-24(26)20-22)17-11-6-4-2-1-3-5-8-13-21-14-9-7-10-15-21/h7,9-10,12,14-16,18,20,26H,1-6,8,11,13,17,19H2 1572.0;696.0;348.0;908.0;1572.0;348.0;448.0;1572.0;2648.0;2648.0;2648.0;1203.0;360.0;460.0;1191.0 2 81.0708:[C]([C])[C][C][c][c];85.0654:[C]([C])[C][C][C]=O;91.0536:[c]1[c][c][c]c([C])[c]1;95.0854:[C]([C])[C][C][C][c][c];105.069:[c]1[c][c][c]c([C][C])[c]1;121.1013:[C]([C])[C]c1[c][c][c][c][c]1;123.1162:[C][C][C][C][C][C][c][c][c];163.1094:[C]([C])[C][C][C]c1[c][c][c]c([c]1)[O];227.141:[C]([C][C][C])[C][C][C][C]C([C]c1[c][c][c][c][c]1)=O;272.1735:[C]([C][C][C][C][C][c][c][c])[C][C][C][C]C([C][c][c][c][O])=O;285.1862:[C]([C][C][C][C][C]c([c][c])[c])[C][C][C][C]C([C][c][c][c][O])=O;311.1977:[C]([C][C][C][C][C]c([c][c])[c][c])[C][C][C][C]C([C]c([c])[c][c][O])=O;317.2249:[C]([C][C][C][C][C]c1[c][c][c][c][c]1)[C][C][C][C][C][C]c2[c][c][c][c][c]2;335.237:[C]([C][C][C][C][C]c1[c][c][c][c][c]1)[C][C][C][C]C([C]c2[c][c][c][c][c]2)=O;336.2404:[C]([C][C][C][C][C]c1[c][c][c][c][c]1)[C][C][C][C]C([C]c2[c][c][c][c][c]2)=O 352.240230264 CNP0186587 C24H32O2 81.0708:[C6H9]+;85.0654:[C5H8O]+H+;91.0536:[C7H7]+;95.0854:[C7H11]+;105.069:[C8H9]+;121.1013:[C9H11+H]+H+;123.1162:[C9H14]+H+;163.1094:[C11H13O+H]+H+;227.141:[C16H21O-2H]+;272.1735:[C18H26O2-2H]+;285.1862:[C19H27O2-2H]+;311.1977:[C21H29O2-2H]+;317.2249:[C24H30-H]+;335.237:[C24H30O]+H+;336.2404:[C24H30O+H]+H+ UHFFFAOYSA LCYNZRULCCYCOQ 354.69741676922104 81.0708_75.8;85.0654_72.3;91.0536_87.8;95.0854_160.2;105.069_124.0;121.1013_89.6;123.1162_86.1;163.1094_124.0;227.141_110.2;272.1735_134.3;285.1862_161.9;311.1977_105.1;317.2249_163.6;335.237_344.5;336.2404_122.3 15 49 869 869_CNP0186587 0.6355626362780005 0.30415843094095 InChI=1S/C20H28N6/c1-15-11-17(3)25(21-15)13-24(14-26-18(4)12-16(2)22-26)20-9-7-19(8-10-20)23(5)6/h7-12H,13-14H2,1-6H3 1327.0;1729.0;710.0;1224.0;1426.0;1022.0;1022.0;1226.0;1121.0;1021.0 2 85.0654:[c]([C])nn[c][C];163.1094:[c]1[c]c([c][c]c1[N][C][n])N([C])[C];227.141:[c]1[c]c([c][c]c1[N][C]n2c([C])[c]c([C])n2)[N][C];245.1544:c1([C])[c]c([C])n([C]N([C]n2c([C])[c]c([C])n2)[c])n1;253.1577:[c]1[c][c][c][c]c1N([C]n[c][C])[C]n2c([C])[c]c([C])n2;271.17:[c]1[c]c([c][c]c1N([C][n])[C]n2c([C])[c]c([C])n2)N([C])[C];272.1735:[c]1[c]c([c][c]c1N([C][n])[C]n2c([C])[c]c([C])n2)N([C])[C];285.1862:[c]1[c]c([c][c]c1N([C]n[n])[C]n2c([C])[c]c([C])n2)N([C])[C];297.1849:[c]1[c]c([c][c]c1N([C]n[c][C])[C]n2c([C])[c]c([C])n2)N([C])[C];311.1977:[c]1[c]c([c][c]c1N([C]nc([C])[c])[C]n2c([C])[c]c([C])n2)N([C])[C] 352.237544896 CNP0068500 C20H28N6 85.0654:[C4H6N2+2H]+H+;163.1094:[C9H12N3]+H+;227.141:[C13H16N4-H]+;245.1544:[C13H18N5]+H+;253.1577:[C15H18N4-H]+;271.17:[C15H21N5]+;272.1735:[C15H21N5]+H+;285.1862:[C15H21N6]+;297.1849:[C17H24N5-H]+;311.1977:[C18H25N5]+ UHFFFAOYSA WJZCZEHZTKBUBM 341.4606629770588 85.0654_72.3;163.1094_124.0;227.141_110.2;245.1544_585.6;253.1577_275.6;271.17_999.0;272.1735_134.3;285.1862_161.9;297.1849_86.1;311.1977_105.1 10 49 869 869_CNP0068500 0.5991800659182361 1.0 InChI=1S/C24H36O4/c1-6-16(2)19(25)27-20-21(3)12-8-18-22(4)10-7-11-23(5,28-26)17(22)9-13-24(18,20)15-14-21/h6,14-15,17-18,20,26H,7-13H2,1-5H3 1392.0;360.0;460.0;696.0;1492.0;1539.0;1392.0;1392.0;1256.0;1056.0;1256.0;1056.0;1156.0;942.0;842.0;1256.0;1156.0;1056.0;1056.0;1156.0;1256.0;1156.0;1256.0;1056.0;1056.0;1256.0;1156.0;1256.0;1056.0;1156.0;1144.0;1392.0;1256.0;1256.0;1056.0;1256.0;1256.0;1256.0;1244.0;796.0;696.0;1244.0;1044.0;706.0;1144.0;1244.0;1244.0;1144.0;594.0;694.0;448.0;1392.0;1303.0;1203.0;989.0;460.0;360.0;360.0;146.0;246.0 2 81.0703:[C]([C])[C]([C])[C]=[C];83.0481:[C]([C])=C([C])[C]=O;85.065:[C]([C])=C([C])[C]=O;89.0595:[C]([C])[C]([C])O[O];93.0701:[C]([C][C])[C]([C])[C]=[C];95.0496:[C]([C])=C([C])[C]O[C];95.0855:[C]([C][C])[C]([C])[C]=[C];96.0881:[C]([C])[C]([C])[C][C][C];107.085:[C]1[C][C][C]([C])[C][C]1[C];109.1012:[C]1[C][C][C]([C])[C][C]1[C];117.0691:[C]1[C][C][C]2[C]=[C]C1([C])[C]2;119.0854:[C]1[C][C][C]2[C]=[C]C1([C])[C]2;121.101:[C]1[C][C][C]2[C]=[C]C1([C])[C]2;123.0805:[C]1[C][C]C([C])([C][C]1[C])[O];125.0959:[C]1[C][C]C([C])([C][C]1[C])[O];131.0858:[C]1[C][C]C2([C])[C]=[C]C1([C])[C]2;132.09:[C]1[C][C]C2([C])[C]=[C]C1([C])[C]2;133.1015:[C]1[C][C]C2([C])[C]=[C]C1([C])[C]2;135.0804:[C]1[C][C][C]2[C]=[C]C1([C])[C]2[O];135.1178:[C]1[C][C]C2([C])[C]=[C]C1([C])[C]2;145.1012:[C]1[C][C]C2([C][C])[C]=[C]C1([C])[C]2;146.1032:[C]1[C][C]C2([C][C])[C]=[C]C1([C])[C]2;147.0794:[C]1[C][C]C2([C])[C]=[C]C1([C])[C]2[O];147.1172:[C]1[C][C]C2([C][C])[C]=[C]C1([C])[C]2;149.0953:[C]1[C][C]C2([C])[C]=[C]C1([C])[C]2[O];161.0945:[C]1[C][C]C2([C][C])[C]=[C]C1([C])[C]2[O];165.1261:[C]1[C][C]C2([C][C])[C]=[C]C1([C])[C]2[O];185.1314:[C]1[C][C]2[C]([C])[C][C][C]C32[C]=[C]C1([C])[C]3;187.1476:[C]1[C][C]2[C]([C])[C][C][C]C32[C]=[C]C1([C])[C]3;189.1648:[C]1[C][C]2[C]([C])[C][C][C]C32[C]=[C]C1([C])[C]3;193.1222:[C]1[C][C]C2([C][C])[C]=[C]C1([C])[C]2O[C]=O;195.1384:[C]([C])C([C])([C]1[C][C][C][C]C1([C])[C])O[O];199.1472:[C]1[C][C]2C([C])([C])[C][C][C]C32[C]=[C]C1([C])[C]3;201.1263:[C]1[C][C]2[C]([C])[C][C][C]C32[C]=[C]C1([C])[C]3[O];203.1431:[C]1[C][C]2[C]([C])[C][C][C]C32[C]=[C]C1([C])[C]3[O];213.1642:[C]([C])C1([C])[C][C][C]C23[C]=[C]C([C])([C][C][C]12)[C]3;215.1438:[C]1[C][C]2C([C])([C])[C][C][C]C32[C]=[C]C1([C])[C]3[O];229.1612:[C]([C])C1([C])[C][C][C]C23[C]=[C]C([C])([C][C][C]12)[C]3[O];243.1374:[C]1[C][C]2C([C])([C])[C][C][C]C32[C]=[C]C1([C])[C]3O[C]=O;245.1548:[C]([C])=C([C])C(=O)O[C]1C2([C])[C][C][C]C1([C][C])[C]=[C]2;246.1567:[C]([C])=C([C])C(=O)O[C]1C2([C])[C][C][C]C1([C][C])[C]=[C]2;257.1534:[C]([C])C1([C])[C][C][C]C23[C]=[C]C([C])([C][C][C]12)[C]3O[C]=O;271.1695:[C]1[C][C]2[C]([C])[C][C][C]C32[C]=[C]C1([C])[C]3OC(C([C])=[C])=O;285.185:[C]1[C][C]C([C])([C]2[C][C]C34[C]=[C]C([C])([C][C][C]3C12[C])[C]4[O])[O];293.1862:[C]1[C][C]2[C]([C])[C]([C][C]C32[C]=[C]C1([C])[C]3O[C]=O)[C]([C])O[O];297.1854:[C]([C])C1([C])[C][C][C]C23[C]=[C]C([C])([C][C][C]12)[C]3OC(C([C])=[C])=O;311.1992:[C]([C][C])C1([C])[C][C][C]C23[C]=[C]C([C])([C][C][C]12)[C]3OC(C([C])=[C])=O;312.2042:[C]([C][C])C1([C])[C][C][C]C23[C]=[C]C([C])([C][C][C]12)[C]3OC(C([C])=[C])=O;317.2258:[C]1[C][C]C([C])([C]2[C][C]C34[C]=[C]C([C])([C][C][C]3C12[C])[C]4O[C]=O)[O];318.2306:[C]1[C][C]C([C])([C]2[C][C]C34[C]=[C]C([C])([C][C][C]3C12[C])[C]4O[C]=O)[O];335.236:[C]1[C][C]C([C])([C]2[C][C]C34[C]=[C]C([C])([C][C][C]3C12[C])[C]4O[C]=O)O[O];336.2381:[C]([C])=C([C])C(=O)O[C][C]1[C][C][C](C([C])([C])[C]1[C][C])C([C])([C][C])O[O];337.2538:[C]([C])=C([C])[C]O[C]1C2([C])[C][C][C]3C4([C])[C][C][C][C]([C])[C]4[C][C]C31[C]=[C]2;338.258:[C]([C])=C([C])[C]O[C]1C2([C])[C][C][C]3C4([C])[C][C][C][C]([C])[C]4[C][C]C31[C]=[C]2;353.2472:[C]([C])=C([C])[C]O[C]1C2([C])[C][C][C]3C4([C])[C][C][C]C([C])([C]4[C][C]C31[C]=[C]2)[O];354.2513:[C]([C])=C([C])C(=O)O[C]1C2([C])[C][C][C]3C4([C])[C][C][C][C]([C])[C]4[C][C]C31[C]=[C]2;355.2617:[C]([C])=C([C])C(=O)O[C]1C2([C])[C][C][C]3C4([C])[C][C][C][C]([C])[C]4[C][C]C31[C]=[C]2;356.2691:[C]([C])=C([C])C(=O)O[C]1C2([C])[C][C][C]3C4([C])[C][C][C][C]([C])[C]4[C][C]C31[C]=[C]2;371.2577:[C]([C])=C([C])C(=O)O[C]1C2([C])[C][C][C]3C4([C])[C][C][C]C([C])([C]4[C][C]C31[C]=[C]2)[O];372.2629:[C]([C])=C([C])C(=O)O[C]1C2([C])[C][C][C]3C4([C])[C][C][C]C([C])([C]4[C][C]C31[C]=[C]2)[O] 388.261359632 CNP0172000 C24H36O4 81.0703:[C6H9]+;83.0481:[C5H7O]+;85.065:[C5H7O+H]+H+;89.0595:[C4H8O2]+H+;93.0701:[C7H10-H]+;95.0496:[C6H8O-H]+;95.0855:[C7H10]+H+;96.0881:[C7H12]+;107.085:[C8H13-2H]+;109.1012:[C8H13]+;117.0691:[C9H11-2H]+;119.0854:[C9H11]+;121.101:[C9H11+H]+H+;123.0805:[C8H12O-H]+;125.0959:[C8H12O]+H+;131.0858:[C10H13-2H]+;132.09:[C10H13-H]+;133.1015:[C10H13]+;135.0804:[C9H11O]+;135.1178:[C10H13+H]+H+;145.1012:[C11H15-2H]+;146.1032:[C11H15-H]+;147.0794:[C10H13O-2H]+;147.1172:[C11H15]+;149.0953:[C10H13O]+;161.0945:[C11H15O-2H]+;165.1261:[C11H15O+H]+H+;185.1314:[C14H19-2H]+;187.1476:[C14H19]+;189.1648:[C14H19+H]+H+;193.1222:[C12H15O2+H]+H+;195.1384:[C12H19O2]+;199.1472:[C15H21-2H]+;201.1263:[C14H19O-2H]+;203.1431:[C14H19O]+;213.1642:[C16H23-2H]+;215.1438:[C15H21O-2H]+;229.1612:[C16H23O-2H]+;243.1374:[C16H21O2-2H]+;245.1548:[C16H22O2-H]+;246.1567:[C16H22O2]+;257.1534:[C17H23O2-2H]+;271.1695:[C18H23O2]+;285.185:[C19H27O2-2H]+;293.1862:[C17H23O4+H]+H+;297.1854:[C20H27O2-2H]+;311.1992:[C21H29O2-2H]+;312.2042:[C21H29O2-H]+;317.2258:[C20H27O3+H]+H+;318.2306:[C20H27O3+2H]+H+;335.236:[C20H29O4+H]+H+;336.2381:[C20H31O4]+H+;337.2538:[C24H35O-2H]+;338.258:[C24H35O-H]+;353.2472:[C24H34O2-H]+;354.2513:[C24H35O2-H]+;355.2617:[C24H35O2]+;356.2691:[C24H35O2]+H+;371.2577:[C24H34O3]+H+;372.2629:[C24H34O3+H]+H+ UHFFFAOYSA GXCUIVKBCLAWCS 1181.8633020742157 81.0703_105.5;83.0481_26.1;85.065_34.4;89.0595_28.9;93.0701_88.8;95.0496_27.8;95.0855_188.7;96.0881_45.5;107.085_43.3;109.1012_83.3;117.0691_26.6;119.0854_105.5;121.101_32.7;123.0805_46.6;125.0959_47.7;131.0858_138.8;132.09_32.2;133.1015_88.8;135.0804_25.5;135.1178_61.1;145.1012_116.6;146.1032_22.2;147.0794_72.2;147.1172_111.0;149.0953_48.3;161.0945_26.6;165.1261_22.8;185.1314_53.3;187.1476_25.5;189.1648_24.4;193.1222_122.1;195.1384_24.4;199.1472_47.2;201.1263_38.3;203.1431_27.8;213.1642_30.0;215.1438_23.9;229.1612_28.9;243.1374_36.6;245.1548_188.7;246.1567_61.1;257.1534_25.0;271.1695_166.5;285.185_28.3;293.1862_40.5;297.1854_54.9;311.1992_55.5;312.2042_23.3;317.2258_105.5;318.2306_31.1;335.236_505.1;336.2381_127.7;337.2538_210.9;338.258_22.8;353.2472_999.0;354.2513_210.9;355.2617_172.1;356.2691_53.3;371.2577_444.0;372.2629_66.6 60 105 873 873_CNP0172000 0.9718569382754672 0.8124862227377186 InChI=1S/C24H36O4/c1-6-7-8-12-19(4)24-22(26)15-14-18(3)21(25)13-10-9-11-17(2)20(5)16-23(27)28-24/h8,10,12-15,18-20,22,24,26H,2,6-7,9,11,16H2,1,3-5H3 696.0;696.0;696.0;1156.0;1244.0;1044.0;796.0;796.0;448.0;1244.0;796.0;696.0;696.0;1539.0;796.0;796.0;696.0;708.0;1903.0;1244.0;1532.0;796.0;1332.0;1244.0;1539.0;1268.0;1044.0;1168.0;796.0;1044.0;1903.0;1244.0;796.0;1539.0;696.0;1539.0;1268.0;1044.0;1168.0;796.0;1539.0;1439.0;696.0;796.0;1056.0;796.0;696.0;1056.0;1168.0;1068.0;1168.0;1068.0;1256.0;1256.0;1256.0;448.0;1256.0;808.0;708.0;1168.0;696.0;796.0;1203.0;1103.0;1080.0;1080.0;360.0;460.0 2 81.0703:[C]([C][C][C]=[C])=[C];83.0481:[C](=[C])C([C][C])=O;85.065:[C](=[C][C][C])[C][O];89.0595:[C]([C])[C]([C][O])[O];91.0537:[C]([C][C]C(=[C])[C])=[C];93.0701:[C]([C][C]C(=[C])[C])=[C];95.0496:[C]([C])=[C]C([C][C])=O;95.0855:[C]([C])C(=[C])[C]([C])[C];96.0881:[C]([C])[C][C]=[C][C][C];105.0695:[C]([C][C]C(=[C])[C][C])=[C];107.085:[C]([C][C]C(=[C])[C][C])=[C];109.0653:[C](=[C])C([C]([C])[C]=[C])=O;109.1012:[C]([C][C]C(=[C])[C][C])=[C];119.0854:[C]([C][C])=[C][C][C]([C])[C]=[C];121.0637:[C]([C])=[C]C([C]([C])[C]=[C])=O;121.101:[C]([C][C]C(=[C])[C]([C])[C])=[C];123.0805:[C]([C])=[C]C([C]([C])[C]=[C])=O;125.0959:[C]([C])C(=[C])[C]([C])[C][C]=O;131.0858:[C]([C][C][C]=[C])=[C][C][C]([C])[C];132.09:[C]([C])[C]([C][O])OC([C])=O;133.1015:[C]([C])[C][C]=[C][C]([C])[C][C][C];135.0804:[C]([C][C])=[C]C([C]([C])[C]=[C])=O;135.1178:[C]([C])[C][C]=[C][C]([C])[C][C][C];145.0657:[C]([C][C][C]=[C])=[C]C([C][C]=[C])=O;145.1012:[C]([C][C][C]=[C])=[C][C][C]([C])[C]=[C];146.1032:[C]([C])[C][C]=[C][C]([C])[C][C][C]=[C];147.0794:[C]([C][C][C]=[C])=[C]C([C][C]=[C])=O;147.1172:[C]([C])[C][C]=[C][C]([C])[C][C][C]=[C];149.0953:[C]([C][C]C(=[C])[C]([C])[C])=[C][C]=O;158.104:[C]([C])[C]([C][O])OC([C][C][C])=O;159.1157:[C]([C][C]C(=[C])[C][C])=[C][C][C]([C])[C];160.1204:[C]([C])[C]([C][O])OC([C][C][C])=O;161.0945:[C]([C][C][C]=[C])=[C]C([C]([C])[C]=[C])=O;161.1328:[C]([C][C]C(=[C])[C]([C])[C])=[C][C][C][C];165.1261:[C]([C][C]C(=[C])[C][C])=[C]C([C][C])=O;173.1319:[C]([C][C]C(=[C])[C][C])=[C][C][C]([C])[C]=[C];174.1337:[C]([C])[C][C]=[C][C]([C])[C][C][C]=[C][C][C];175.1124:[C]([C][C]C(=[C])[C][C])=[C]C([C][C]=[C])=O;175.1507:[C]([C])[C][C]=[C][C]([C])[C][C][C]=[C][C][C];177.1283:[C]([C][C]C(=[C])[C]([C])[C])=[C]C([C][C])=O;187.1476:[C]([C][C]C(=[C])[C]([C])[C])=[C][C][C]([C])[C]=[C];189.1648:[C]([C][C]C(=[C])[C]([C])[C])=[C][C][C]([C])[C]=[C];193.1222:[C]([C][C][C]=[C])=[C]C([C]([C])[C]=[C][C][O])=O;195.1384:[C]([C])[C][C]=[C][C]([C])[C]OC([C][C][C])=O;201.1263:[C]([C][C]C(=[C])[C][C])=[C]C([C]([C])[C]=[C][C])=O;203.1431:[C]([C][C]C(=[C])[C]([C])[C])=[C]C([C]([C])[C]=[C])=O;211.1456:[C]([C])[C][C]=[C][C]([C])[C]([C]([C]=[C])[O])O[C]=O;215.1438:[C]([C][C]C(=[C])[C]([C])[C])=[C]C([C]([C])[C]=[C][C])=O;229.1612:[C]([C])[C][C]=[C][C]([C])[C][C][C]=[C][C]([C])C([C]=[C])=O;243.1374:[C]([C][C]C(=[C])[C]([C])[C][C]=O)=[C]C([C]([C])[C]=[C][C])=O;245.1548:[C]([C])[C][C]=[C][C]([C])[C]([C][C]=[C][C]([C])C([C]=[C])=O)[O];246.1567:[C]([C])[C][C]=[C][C]([C])[C]([C][C]=[C][C]([C])C([C]=[C])=O)[O];257.1534:[C]([C][C][C]=[C])=[C]C([C]([C])[C]=[C][C]([C][C]([C])[C]=[C])[O])=O;271.1695:[C]([C])=[C][C]([C])[C][C]([C]=[C][C]([C])C([C]=[C][C][C][C]=[C])=O)[O];285.185:[C]([C])[C]=[C][C]([C])[C][C]([C]=[C][C]([C])C([C]=[C][C][C][C]=[C])=O)[O];293.1862:[C]=1[C][C]C(=[C])[C]([C])[C]C(=O)O[C][C]([C]=[C][C]([C])C([C]1)=O)[O];312.2042:[C]([C])[C][C]=[C][C]([C])[C]([C][C]=[C])OC([C][C]([C])C(=[C])[C][C][C]=[C])=O;317.2258:[C]([C])[C][C]=[C][C]([C])[C]([C]([C]=[C][C]([C])C([C]=[C][C][C][C]=[C])=O)[O])[O];318.2306:[C]([C])[C][C]=[C][C]([C])[C]([C]([C]=[C][C]([C])C([C]=[C][C][C][C]=[C])=O)[O])[O];325.254:[C]([C])[C][C]=[C][C]([C])[C][C][C]=[C][C]([C])C([C]=[C][C][C]C(=[C])[C]([C])[C])=O;335.236:[C]([C])[C][C]=[C][C]([C])[C]([C]([C]=[C][C]([C])C([C]=[C])=O)[O])OC([C][C][C])=O;336.2381:[C]([C])[C][C]=[C][C]([C])[C]([C]([C]=[C][C]([C])C([C]=[C])=O)[O])OC([C][C][C])=O;353.2472:[C]([C])[C][C]=[C][C]([C])[C]1[C][C]=[C][C]([C])[C][C]=[C][C][C]C(=[C])[C]([C])[C]C(=O)O1;354.2513:[C]([C])[C][C]=[C][C]([C])[C]1[C][C]=[C][C]([C])[C][C]=[C][C][C]C(=[C])[C]([C])[C]C(=O)O1;355.2617:[C]([C])[C][C]=[C][C]([C])[C][C][C]=[C][C]([C])C([C]=[C][C][C]C(=[C])[C]([C])[C][C]=O)=O;356.2691:[C]([C])[C][C]=[C][C]([C])[C][C][C]=[C][C]([C])C([C]=[C][C][C]C(=[C])[C]([C])[C][C]=O)=O;371.2577:[C]([C])[C][C]=[C][C]([C])[C]1[C][C]=[C][C]([C])C([C]=[C][C][C]C(=[C])[C]([C])[C]C(=O)O1)=O;372.2629:[C]([C])[C][C]=[C][C]([C])[C]1[C][C]=[C][C]([C])C([C]=[C][C][C]C(=[C])[C]([C])[C]C(=O)O1)=O 388.261359632 CNP0287370 C24H36O4 81.0703:[C6H8]+H+;83.0481:[C5H6O]+H+;85.065:[C5H8O]+H+;89.0595:[C4H7O2+H]+H+;91.0537:[C7H9-2H]+;93.0701:[C7H9]+;95.0496:[C6H8O-H]+;95.0855:[C7H12-H]+;96.0881:[C7H13-H]+;105.0695:[C8H11-2H]+;107.085:[C8H12-H]+;109.0653:[C7H8O]+H+;109.1012:[C8H12]+H+;119.0854:[C9H12-H]+;121.0637:[C8H10O-H]+;121.101:[C9H14-H]+;123.0805:[C8H10O]+H+;125.0959:[C8H12O]+H+;131.0858:[C10H13-2H]+;132.09:[C6H9O3+2H]+H+;133.1015:[C10H15-2H]+;135.0804:[C9H12O-H]+;135.1178:[C10H15]+;145.0657:[C10H11O-2H]+;145.1012:[C11H14-H]+;146.1032:[C11H16-2H]+;147.0794:[C10H11O]+;147.1172:[C11H16-H]+;149.0953:[C10H14O-H]+;158.104:[C8H13O3]+H+;159.1157:[C12H17-2H]+;160.1204:[C8H13O3+2H]+H+;161.0945:[C11H14O-H]+;161.1328:[C12H18-H]+;165.1261:[C11H16O]+H+;173.1319:[C13H18-H]+;174.1337:[C13H20-2H]+;175.1124:[C12H15O]+;175.1507:[C13H20-H]+;177.1283:[C12H18O-H]+;187.1476:[C14H20-H]+;189.1648:[C14H20]+H+;193.1222:[C12H16O2]+H+;195.1384:[C12H20O2-H]+;201.1263:[C14H17O]+;203.1431:[C14H20O-H]+;211.1456:[C12H18O3]+H+;215.1438:[C15H19O]+;229.1612:[C16H22O-H]+;243.1374:[C16H19O2]+;245.1548:[C16H22O2-H]+;246.1567:[C16H22O2]+;257.1534:[C17H23O2-2H]+;271.1695:[C18H25O2-2H]+;285.185:[C19H27O2-2H]+;293.1862:[C17H23O4+H]+H+;312.2042:[C21H30O2-2H]+;317.2258:[C20H30O3-H]+;318.2306:[C20H30O3]+;325.254:[C23H34O-H]+;335.236:[C20H30O4]+H+;336.2381:[C20H30O4+H]+H+;353.2472:[C24H34O2-H]+;354.2513:[C24H34O2]+;355.2617:[C24H35O2]+;356.2691:[C24H35O2]+H+;371.2577:[C24H34O3]+H+;372.2629:[C24H34O3+H]+H+ UHFFFAOYSA QMKURYHUAZUOJP 960.2476500946068 81.0703_105.5;83.0481_26.1;85.065_34.4;89.0595_28.9;91.0537_61.1;93.0701_88.8;95.0496_27.8;95.0855_188.7;96.0881_45.5;105.0695_116.6;107.085_43.3;109.0653_34.4;109.1012_83.3;119.0854_105.5;121.0637_27.8;121.101_32.7;123.0805_46.6;125.0959_47.7;131.0858_138.8;132.09_32.2;133.1015_88.8;135.0804_25.5;135.1178_61.1;145.0657_27.2;145.1012_116.6;146.1032_22.2;147.0794_72.2;147.1172_111.0;149.0953_48.3;158.104_22.8;159.1157_88.8;160.1204_22.8;161.0945_26.6;161.1328_44.4;165.1261_22.8;173.1319_52.2;174.1337_25.5;175.1124_53.3;175.1507_27.2;177.1283_36.6;187.1476_25.5;189.1648_24.4;193.1222_122.1;195.1384_24.4;201.1263_38.3;203.1431_27.8;211.1456_46.6;215.1438_23.9;229.1612_28.9;243.1374_36.6;245.1548_188.7;246.1567_61.1;257.1534_25.0;271.1695_166.5;285.185_28.3;293.1862_40.5;312.2042_23.3;317.2258_105.5;318.2306_31.1;325.254_30.0;335.236_505.1;336.2381_127.7;353.2472_999.0;354.2513_210.9;355.2617_172.1;356.2691_53.3;371.2577_444.0;372.2629_66.6 68 105 873 873_CNP0287370 0.8864002906583769 0.8038342970651865 InChI=1S/C24H36O4/c1-8-14(2)21-17(11-9-10-15(3)16(4)25)18-12-20(27-7)23(5,26)13-19(18)22-24(21,6)28-22/h8-11,17-22,26H,12-13H2,1-7H3 1044.0;348.0;448.0;696.0;1291.0;1091.0;696.0;1191.0;1291.0;1244.0;1044.0;348.0;1144.0;1408.0;796.0;1308.0;696.0;696.0;1044.0;1244.0;1144.0;1492.0;1044.0;1044.0;1404.0;1504.0;1244.0;1144.0;1539.0;1439.0;1044.0;1439.0;1044.0;1044.0;1044.0;1244.0;1044.0;1044.0;1244.0;1244.0;1044.0;1244.0;1244.0;796.0;696.0;1044.0;796.0;796.0;1404.0;1156.0;908.0;808.0;712.0;612.0;448.0;1203.0;1103.0;1080.0;1080.0;360.0;460.0 2 81.0703:[C]([C])=C([C])[C][C];83.0481:C([C])(=[C])C([C])=O;85.065:C([C])(=[C])C([C])=O;89.0595:[C]([C])([C]O[C])[O];91.0537:[C]([C]=[C])=C([C])[C][C];93.0701:[C]([C]=[C])=C([C])[C][C];95.0496:[C]([C]=[C])=[C]C([C])=O;95.0855:[C]([C]=[C])=C([C])[C][C];96.0881:[C]([C]=[C])=C([C])[C][C];105.0695:[C]([C])=C([C])[C][C][C]=[C];107.085:[C]([C])=C([C])[C][C][C]=[C];109.0653:[C]([C]=[C])=C([C])C([C])=O;109.1012:[C]([C])=C([C])[C][C][C]=[C];119.0854:[C]([C])=C([C])[C][C][C]=[C][C];121.0637:[C]([C]=[C][C])=C([C])C([C])=O;121.101:[C]([C])=C([C])[C][C][C]=[C][C];123.0805:[C]([C]=[C][C])=C([C])C([C])=O;125.0959:[C]([C])=C([C])[C]C1([C])[C]O1;135.0804:[C]([C]=[C][C][C])=C([C])C([C])=O;145.1012:[C]([C])=C([C])[C][C][C]=[C][C]=[C][C];146.1032:[C]([C])=C([C])[C][C][C]=[C][C]=[C][C];147.0794:[C]([C]=[C][C][C][C])=C([C])C([C])=O;147.1172:[C]([C])=C([C])[C][C][C]=[C][C]=[C][C];149.0953:[C]([C]=[C][C][C][C])=C([C])C([C])=O;158.104:[C]([C]C([C])([C]([C])O[C])[O])[C][O];160.1204:[C]([C]C([C])([C]([C])O[C])[O])[C][O];161.0945:[C]([C])=C([C])[C]([C][C]=[C])C1([C])[C]O1;165.1261:[C]([C])=C([C])[C]([C][C]=[C])C1([C])[C]O1;173.1319:[C]([C])=C([C])[C][C][C]=[C][C]=C([C])[C][C];174.1337:[C]([C])=C([C])[C][C][C]=[C][C]=C([C])[C][C];175.1124:[C]([C]=[C][C][C]C([C])=[C])=C([C])C([C])=O;175.1507:[C]([C])=C([C])[C][C][C]=[C][C]=C([C])[C][C];177.1283:[C]([C])=C([C])[C]1[C][C][C]([C])[C]2C1([C])O2;193.1222:[C]([C]=[C][C][C][C][C]O[C])=C([C])C([C])=O;195.1384:[C]([C])=C([C])[C]C1([C])[C]([C][C][C]([C])[O])O1;201.1263:[C]([C])=C([C])[C]1[C]([C]=[C])[C][C]([C])[C]2C1([C])O2;203.1431:[C]([C])=C([C])[C]1[C]([C]=[C])[C][C]([C])[C]2C1([C])O2;211.1456:[C]1([C][C](C([C])([C][C]1[C]2[C]([C])O2)[O])O[C])[C];215.1438:[C]([C])=C([C])[C]1[C]([C]=[C])[C]([C])[C]([C])[C]2C1([C])O2;227.1425:[C]([C])=C([C])[C]1[C]([C]=[C][C]=[C][C])[C][C][C]2C1([C])O2;229.1612:[C]([C])=C([C])[C]1[C]([C]=[C][C]=[C][C])[C][C][C]2C1([C])O2;241.1589:[C]([C])=C([C])[C]1[C]([C]=[C][C]=[C][C])[C][C]([C])[C]2C1([C])O2;243.1374:[C]([C]=[C][C]1[C]([C])[C]([C])[C]2C([C])([C]1)O2)=C([C])C([C])=O;245.1548:[C]([C])=C([C])[C]([C][C]=[C][C]=C([C])C([C])=O)C1([C])[C]O1;246.1567:[C]([C])=C([C])[C]([C][C]=[C][C]=C([C])C([C])=O)C1([C])[C]O1;257.1534:[C]([C]=[C][C]1[C][C][C]2C([C])([C]1C([C])=[C])O2)=C([C])C([C])=O;271.1695:[C]([C])=C([C])[C]1[C]([C]=[C][C]=C([C])C([C])=O)[C][C][C]2C1([C])O2;285.185:[C]([C])=C([C])[C]1[C]([C]=[C][C]=C([C])C([C])=O)[C][C]([C])[C]2C1([C])O2;293.1862:[C]([C]=[C][C][C][C]([C]C([C])([C]([C])O[C])[O])[C][O])=C([C])C([C])=O;297.1854:[C]([C])=C([C])[C]1[C]([C]=[C][C]=C([C])C([C])=O)[C]([C][C])[C][C]2C1([C])O2;311.1992:[C]([C])=C([C])[C]1[C]([C]=[C][C]=[C][C])[C]2[C][C]C([C])([C][C]2[C]3C1([C])O3)[O];312.2042:[C]([C])=C([C])[C]1[C]([C]=[C][C]=[C][C])[C]2[C][C]C([C])([C][C]2[C]3C1([C])O3)[O];317.2258:[C]([C])=C([C])[C]1[C]([C]=[C][C])[C]2[C][C](C([C])([C][C]2[C]3C1([C])O3)[O])O[C];318.2306:[C]([C])=C([C])[C]1[C]([C]=[C][C])[C]2[C][C](C([C])([C][C]2[C]3C1([C])O3)[O])O[C];335.236:[C]([C]=[C][C]1[C]2[C][C](C([C])([C][C]2[C]3C([C])([C]1)O3)[O])O[C])=C([C])C([C])=O;353.2472:[C]([C])=C([C])[C]1[C]([C]=[C][C]=C([C])[C][C])[C]2[C][C]([C]([C])[C][C]2[C]3C1([C])O3)O[C];354.2513:[C]([C])=C([C])[C]1[C]([C]=[C][C]=C([C])[C][C])[C]2[C][C]([C]([C])[C][C]2[C]3C1([C])O3)O[C];355.2617:[C]([C])=C([C])[C]1[C]([C]=[C][C]=C([C])C([C])=O)[C]2[C][C]([C]([C])[C][C]2[C][C]1[C])O[C];356.2691:[C]([C])=C([C])[C]1[C]([C]=[C][C]=C([C])C([C])=O)[C]2[C][C]([C]([C])[C][C]2[C][C]1[C])O[C];371.2577:[C]([C])=C([C])[C]1[C]([C]=[C][C]=C([C])C([C])=O)[C]2[C][C]([C]([C])[C][C]2[C]3C1([C])O3)O[C];372.2629:[C]([C])=C([C])[C]1[C]([C]=[C][C]=C([C])C([C])=O)[C]2[C][C]([C]([C])[C][C]2[C]3C1([C])O3)O[C] 388.261359632 CNP0354661 C24H36O4 81.0703:[C6H9]+;83.0481:[C5H7O]+;85.065:[C5H7O+H]+H+;89.0595:[C4H8O2]+H+;91.0537:[C7H9-2H]+;93.0701:[C7H9]+;95.0496:[C6H6O]+H+;95.0855:[C7H9+H]+H+;96.0881:[C7H9+2H]+H+;105.0695:[C8H11-2H]+;107.085:[C8H11]+;109.0653:[C7H9O]+;109.1012:[C8H11+H]+H+;119.0854:[C9H12-H]+;121.0637:[C8H10O-H]+;121.101:[C9H12]+H+;123.0805:[C8H10O]+H+;125.0959:[C8H12O]+H+;135.0804:[C9H11O]+;145.1012:[C11H15-2H]+;146.1032:[C11H15-H]+;147.0794:[C10H12O-H]+;147.1172:[C11H15]+;149.0953:[C10H13O]+;158.104:[C8H14O3]+;160.1204:[C8H14O3+H]+H+;161.0945:[C11H15O-2H]+;165.1261:[C11H15O+H]+H+;173.1319:[C13H18-H]+;174.1337:[C13H18]+;175.1124:[C12H15O]+;175.1507:[C13H18]+H+;177.1283:[C12H17O]+;193.1222:[C12H17O2]+;195.1384:[C12H19O2]+;201.1263:[C14H19O-2H]+;203.1431:[C14H19O]+;211.1456:[C12H19O3]+;215.1438:[C15H21O-2H]+;227.1425:[C16H21O-2H]+;229.1612:[C16H21O]+;241.1589:[C17H23O-2H]+;243.1374:[C16H21O2-2H]+;245.1548:[C16H22O2-H]+;246.1567:[C16H22O2]+;257.1534:[C17H21O2]+;271.1695:[C18H24O2-H]+;285.185:[C19H26O2-H]+;293.1862:[C17H25O4]+;297.1854:[C20H26O2-H]+;311.1992:[C21H29O2-2H]+;312.2042:[C21H29O2-H]+;317.2258:[C20H30O3-H]+;318.2306:[C20H30O3]+;335.236:[C20H29O4+H]+H+;353.2472:[C24H34O2-H]+;354.2513:[C24H34O2]+;355.2617:[C24H35O2]+;356.2691:[C24H35O2]+H+;371.2577:[C24H34O3]+H+;372.2629:[C24H34O3+H]+H+ UHFFFAOYSA GODAEQZGMJZPEP 950.0222566499672 81.0703_105.5;83.0481_26.1;85.065_34.4;89.0595_28.9;91.0537_61.1;93.0701_88.8;95.0496_27.8;95.0855_188.7;96.0881_45.5;105.0695_116.6;107.085_43.3;109.0653_34.4;109.1012_83.3;119.0854_105.5;121.0637_27.8;121.101_32.7;123.0805_46.6;125.0959_47.7;135.0804_25.5;145.1012_116.6;146.1032_22.2;147.0794_72.2;147.1172_111.0;149.0953_48.3;158.104_22.8;160.1204_22.8;161.0945_26.6;165.1261_22.8;173.1319_52.2;174.1337_25.5;175.1124_53.3;175.1507_27.2;177.1283_36.6;193.1222_122.1;195.1384_24.4;201.1263_38.3;203.1431_27.8;211.1456_46.6;215.1438_23.9;227.1425_54.9;229.1612_28.9;241.1589_55.5;243.1374_36.6;245.1548_188.7;246.1567_61.1;257.1534_25.0;271.1695_166.5;285.185_28.3;293.1862_40.5;297.1854_54.9;311.1992_55.5;312.2042_23.3;317.2258_105.5;318.2306_31.1;335.236_505.1;353.2472_999.0;354.2513_210.9;355.2617_172.1;356.2691_53.3;371.2577_444.0;372.2629_66.6 61 105 873 873_CNP0354661 0.8838813755352276 0.8017884699569621 InChI=1S/C24H36O4/c1-13(25)20-16(26)11-22(4)17-9-7-14-15(8-10-18(27)21(14,2)3)24(17,6)19(28)12-23(20,22)5/h7,15-18,20,26-27H,8-12H2,1-6H3 1156.0;1056.0;796.0;1492.0;1392.0;1492.0;1392.0;1492.0;1492.0;1320.0;1244.0;1420.0;1156.0;1244.0;1056.0;1044.0;960.0;1256.0;1156.0;1156.0;1056.0;1592.0;1492.0;1492.0;1156.0;1592.0;1492.0;1492.0;1392.0;1156.0;1056.0;1244.0;1056.0;1044.0;1044.0;1144.0;1156.0;1056.0;1492.0;1156.0;1492.0;1244.0;1044.0;1044.0;1244.0;1056.0;1056.0;1492.0;1156.0;1056.0;1056.0;696.0;796.0;1308.0;1392.0;1492.0;720.0;820.0;920.0;1103.0;360.0;460.0 2 81.0703:[C]([C])[C][C]([C])[C];83.0481:C([C])([C][C][C])=O;85.065:[C]([C])([C]([C])[C])[O];91.0537:[C]1[C]=[C][C][C]([C])[C]1;93.0701:[C]1[C]=[C][C][C]([C])[C]1;95.0496:[C]([C])[C]([C])C([C])=O;95.0855:[C]([C]=[C][C]([C])[C])[C];96.0881:[C]([C]=[C][C]([C])[C])[C];105.0695:[C]1[C]=[C][C]([C])[C]([C])[C]1;107.085:[C]1[C][C][C]C([C])([C])[C]1;109.0653:[C]1([C][C]([C])[C]([C])[C]1)[O];109.1012:[C]1[C][C][C]C([C])([C])[C]1;119.0854:[C]1[C][C]C(=[C])C([C])([C])[C]1;121.0637:[C]1[C][C]C(=[C])[C]([C])[C]1[O];121.101:[C]1[C][C]C(=[C])C([C])([C])[C]1;123.0805:[C]1[C][C]C(=[C])[C]([C])[C]1[O];125.0959:[C]1[C][C][C]C([C])([C])[C]1[O];132.09:[C][C]=C1[C][C][C][C]C1([C])[C];133.1015:[C][C]=C1[C][C][C][C]C1([C])[C];135.0804:C([C])([C]1[C][C][C]([C])[C]1[C])=O;135.1178:[C][C]=C1[C][C][C][C]C1([C])[C];146.1032:[C]1[C]=C([C]([C])[C]([C])[C]1)[C]([C])[C];147.0794:[C]1[C]=[C][C]([C])C([C])([C]1)C([C])=O;147.1172:[C]1[C]=C([C]([C])[C]([C])[C]1)[C]([C])[C];149.0953:C([C])([C]1[C][C][C]([C])C1([C])[C])=O;160.1204:[C]1[C]=C([C]([C][C])[C]([C])[C]1)[C]([C])[C];161.0945:[C]1[C]=[C][C]([C][C])C([C])([C]1)C([C])=O;161.1328:[C]1[C]=C([C]([C][C])[C]([C])[C]1)[C]([C])[C];165.1261:C(=[C])([C]([C])[C][C])C([C])([C])[C]([C])[O];173.1319:[C]1[C]=C2[C]([C][C][C]C2([C])[C])[C]([C])[C]1;174.1337:[C]1[C]=C2[C]([C][C][C]C2([C])[C])[C]([C])[C]1;175.1124:[C]1[C]=C2[C]([C][C][C]([C]2[C])[O])[C]([C])[C]1;175.1507:[C]1[C]=C2[C]([C][C][C]C2([C])[C])[C]([C])[C]1;177.1283:[C]1[C]=C2[C]([C][C][C]([C]2[C])[O])[C]([C])[C]1;193.1222:[C]1([C]C2([C])[C][C]([C])C([C]C2([C])[C]1)=O)[O];195.1384:[C]1([C]C2([C])[C][C]([C])C([C]C2([C])[C]1)=O)[O];201.1263:[C]1[C]=C2[C]([C][C][C]C2([C])[C])C([C])([C]1)[C]=O;203.1431:[C]1[C]=C2[C]([C][C][C]C2([C])[C])C([C])([C]1)[C]=O;211.1456:C([C])([C]1[C]([C]C([C])([C])C1([C])[C][C]=O)[O])=O;215.1438:[C]1[C]=C2[C]([C][C][C]C2([C])[C])C([C])([C]1)C([C])=O;229.1612:[C]1[C]=C([C]C2([C])[C]1[C]([C])[C]([C])[C]C2=O)[C]([C])[C];243.1374:[C]1[C]=[C][C]C2([C])[C]1C3([C])[C][C]([C]C3([C])[C]C2=O)[O];245.1548:[C]1[C]=[C][C]C2([C])[C]1C3([C])[C][C]([C]C3([C])[C]C2=O)[O];246.1567:[C]1[C]=[C][C]C2([C])[C]1C3([C])[C][C]([C]C3([C])[C]C2=O)[O];257.1534:[C]1[C]=[C][C]([C])C2([C])[C]1C3([C])[C][C]([C]C3([C])[C]C2=O)[O];271.1695:[C]1[C]=[C][C]C2([C])[C]1C3([C])[C][C][C](C([C])=O)C3([C])[C]C2=O;285.185:[C]1[C]=[C][C]([C])C2([C])[C]1C3([C])[C][C][C](C([C])=O)C3([C])[C]C2=O;293.1862:[C]([C][C][C]([C])C([C]C1([C])[C](C([C])=O)[C]([C][C]1[C])[O])=O)[C][O];297.1854:[C]1[C]=[C][C]([C][C])C2([C])[C]1C3([C])[C][C][C](C([C])=O)C3([C])[C]C2=O;311.1992:[C]1[C]=C([C]C2([C])[C]1C3([C])[C][C][C](C([C])=O)C3([C])[C]C2=O)[C]([C])[C];312.2042:[C]1[C]=C([C]C2([C])[C]1C3([C])[C][C][C](C([C])=O)C3([C])[C]C2=O)[C]([C])[C];317.2258:[C]1[C]=[C][C]([C][C])C2([C])[C]1C3([C])[C][C]([C](C([C])=O)C3([C])[C]C2=O)[O];318.2306:[C]1[C]=[C][C]([C][C])C2([C])[C]1C3([C])[C][C]([C](C([C])=O)C3([C])[C]C2=O)[O];335.236:[C]([C])[C]1C2([C])[C][C]([C](C([C])=O)C2([C])[C]C(C1([C])[C][C][C][C][O])=O)[O];336.2381:[C]([C][C][C]([C])C([C]C1([C])[C](C([C])=O)[C]([C][C]1[C])[O])=O)[C]([C]([C])[C])[O];338.258:[C]([C][C][C]([C])C([C]C1([C])[C](C([C])=O)[C]([C][C]1[C])[O])=O)[C]([C]([C])[C])[O];353.2472:[C]1[C]=C2[C]([C][C][C]C2([C])[C])C3([C])[C]1C4([C])[C][C][C](C([C])=O)C4([C])[C]C3=O;354.2513:[C]1[C]=C2[C]([C][C][C]C2([C])[C])C3([C])[C]1C4([C])[C][C][C](C([C])=O)C4([C])[C]C3=O;355.2617:[C]1[C]=C2[C]([C][C][C]C2([C])[C])C3([C])[C]1C4([C])[C][C][C](C([C])=O)C4([C])[C]C3=O;356.2691:[C]1[C]=C2[C]([C][C][C](C2([C])[C])[O])C3([C])[C]1C4([C])[C][C][C](C([C])=O)C4([C])[C][C]3;371.2577:[C]1[C]=C2[C]([C][C][C](C2([C])[C])[O])C3([C])[C]1C4([C])[C][C][C](C([C])=O)C4([C])[C]C3=O;372.2629:[C]1[C]=C2[C]([C][C][C](C2([C])[C])[O])C3([C])[C]1C4([C])[C][C][C](C([C])=O)C4([C])[C]C3=O 388.261359632 CNP0130505 C24H36O4 81.0703:[C6H10-H]+;83.0481:[C5H6O]+H+;85.065:[C5H10O-H]+;91.0537:[C7H8-H]+;93.0701:[C7H8]+H+;95.0496:[C6H8O-H]+;95.0855:[C7H10]+H+;96.0881:[C7H10+H]+H+;105.0695:[C8H10-H]+;107.085:[C8H11]+;109.0653:[C7H11O-2H]+;109.1012:[C8H11+H]+H+;119.0854:[C9H12-H]+;121.0637:[C8H11O-2H]+;121.101:[C9H12]+H+;123.0805:[C8H11O]+;125.0959:[C8H13O]+;132.09:[C10H14-2H]+;133.1015:[C10H14-H]+;135.0804:[C9H12O-H]+;135.1178:[C10H14]+H+;146.1032:[C11H16-2H]+;147.0794:[C10H12O-H]+;147.1172:[C11H16-H]+;149.0953:[C10H14O-H]+;160.1204:[C12H18-2H]+;161.0945:[C11H14O-H]+;161.1328:[C12H18-H]+;165.1261:[C11H17O]+;173.1319:[C13H18-H]+;174.1337:[C13H18]+;175.1124:[C12H17O-2H]+;175.1507:[C13H18]+H+;177.1283:[C12H17O]+;193.1222:[C12H17O2]+;195.1384:[C12H17O2+H]+H+;201.1263:[C14H18O-H]+;203.1431:[C14H18O]+H+;211.1456:[C12H17O3+H]+H+;215.1438:[C15H20O-H]+;229.1612:[C16H22O-H]+;243.1374:[C16H21O2-2H]+;245.1548:[C16H21O2]+;246.1567:[C16H21O2]+H+;257.1534:[C17H23O2-2H]+;271.1695:[C18H22O2]+H+;285.185:[C19H24O2]+H+;293.1862:[C17H26O4-H]+;297.1854:[C20H26O2-H]+;311.1992:[C21H27O2]+;312.2042:[C21H27O2]+H+;317.2258:[C20H28O3]+H+;318.2306:[C20H28O3+H]+H+;335.236:[C20H30O4]+H+;336.2381:[C20H32O4]+;338.258:[C20H32O4+H]+H+;353.2472:[C24H32O2]+H+;354.2513:[C24H32O2+H]+H+;355.2617:[C24H32O2+2H]+H+;356.2691:[C24H35O2]+H+;371.2577:[C24H34O3]+H+;372.2629:[C24H34O3+H]+H+ UHFFFAOYSA CMYCRANAYNKFHR 947.6043686683682 81.0703_105.5;83.0481_26.1;85.065_34.4;91.0537_61.1;93.0701_88.8;95.0496_27.8;95.0855_188.7;96.0881_45.5;105.0695_116.6;107.085_43.3;109.0653_34.4;109.1012_83.3;119.0854_105.5;121.0637_27.8;121.101_32.7;123.0805_46.6;125.0959_47.7;132.09_32.2;133.1015_88.8;135.0804_25.5;135.1178_61.1;146.1032_22.2;147.0794_72.2;147.1172_111.0;149.0953_48.3;160.1204_22.8;161.0945_26.6;161.1328_44.4;165.1261_22.8;173.1319_52.2;174.1337_25.5;175.1124_53.3;175.1507_27.2;177.1283_36.6;193.1222_122.1;195.1384_24.4;201.1263_38.3;203.1431_27.8;211.1456_46.6;215.1438_23.9;229.1612_28.9;243.1374_36.6;245.1548_188.7;246.1567_61.1;257.1534_25.0;271.1695_166.5;285.185_28.3;293.1862_40.5;297.1854_54.9;311.1992_55.5;312.2042_23.3;317.2258_105.5;318.2306_31.1;335.236_505.1;336.2381_127.7;338.258_22.8;353.2472_999.0;354.2513_210.9;355.2617_172.1;356.2691_53.3;371.2577_444.0;372.2629_66.6 62 105 873 873_CNP0130505 0.9828437394658859 0.793631723601331 InChI=1S/C24H36O4/c1-22(14-25)8-4-9-24(3)19(22)7-10-23(2)17-13-18(26)16(12-21(27)28)11-15(17)5-6-20(23)24/h11,15,17,19-20,25H,4-10,12-14H2,1-3H3,(H,27,28) 1156.0;1244.0;796.0;1492.0;1144.0;1392.0;1392.0;1856.0;1144.0;1144.0;1044.0;1856.0;1044.0;1144.0;1144.0;1044.0;1856.0;1044.0;1156.0;1856.0;1856.0;1656.0;1592.0;1044.0;1492.0;1392.0;1856.0;1244.0;1044.0;1144.0;1144.0;1856.0;1144.0;1392.0;1592.0;1144.0;1044.0;1856.0;1244.0;1044.0;1244.0;1492.0;1392.0;1056.0;1056.0;1392.0;1156.0;1156.0;896.0;696.0;796.0;708.0;1392.0;1492.0;720.0;820.0;920.0;1103.0;360.0;460.0 2 81.0703:[C]([C][C])[C]([C])[C];83.0481:[C]([C][C])[C][C][O];85.065:[C]([C])[C]([C])[C][O];93.0701:[C]1[C][C][C][C]([C])[C]1;95.0496:[C]1[C]=[C]C([C][C]1)=O;95.0855:[C]1[C][C][C][C]([C])[C]1;96.0881:[C][C][C][C]([C])[C][C];105.0695:[C]1[C][C]([C])[C][C]([C])[C]1;107.085:[C]1[C][C][C]([C])[C][C]1[C];109.0653:[C]1([C])[C]=[C]C([C][C]1)=O;109.1012:[C]1[C][C][C]([C])[C][C]1[C];119.0854:[C]1[C][C]([C])[C]([C])[C]([C])[C]1;121.0637:[C][C][C]1[C]=[C]C([C][C]1)=O;121.101:[C]1[C][C][C]([C])[C]([C])[C]1[C];123.0805:[C][C][C]1[C]=[C]C([C][C]1)=O;125.0959:[C]1[C][C][C]([C])[C][C]1[C][O];133.1015:[C]1[C][C]([C])[C]C([C])([C][C])[C]1;135.0804:[C][C][C]1[C]=C([C])C([C][C]1)=O;135.1178:[C]1[C][C][C]([C])[C]([C])C1([C])[C];147.0794:[C]1[C][C]([C])[C]([C][C]=O)[C]([C])[C]1;147.1172:[C]1[C][C]([C])[C]([C])C([C])([C][C])[C]1;149.0953:[C]1[C][C]([C])[C]([C][C]=O)[C]([C])[C]1;160.1204:[C]1[C][C][C]C2([C])[C][C][C][C]([C])[C]12;161.0945:[C]1[C][C]2[C]=[C]C([C][C]2[C]([C])[C]1)=O;161.1328:[C]1[C][C][C]C2([C])[C][C][C][C]([C])[C]12;165.1261:[C]1[C][C][C]([C][C]=O)C([C])([C][C])[C]1;173.1319:[C]1[C][C]([C])[C]C2([C])[C][C][C][C]([C])[C]12;174.1337:[C]1[C][C]C2([C])[C]([C][C][C]([C])[C]2)[C]1[C];175.1124:[C]1[C][C]2[C]=C([C])C([C][C]2[C]([C])[C]1)=O;175.1507:[C]1[C][C]C2([C])[C]([C][C][C]([C])[C]2)[C]1[C];177.1283:[C]1[C][C]2[C]=C([C])C([C][C]2[C]([C])[C]1)=O;187.1476:[C]1[C][C]([C])[C]([C])C2([C])[C][C][C][C]([C])[C]12;189.1648:[C]1[C][C]C2([C])[C]([C][C][C]([C])[C]2[C])[C]1[C];193.1222:[C]1[C][C]([C]=[C][C]C(=O)[O])[C]([C])[C]([C])[C]1;195.1384:[C]1[C][C]([C]=[C][C]C(=O)[O])[C]([C])[C]([C])[C]1;201.1263:[C]1[C][C]2[C]=C([C])C([C][C]2C([C])([C][C])[C]1)=O;203.1431:[C]1[C][C]2[C]=C([C])C([C][C]2C([C])([C][C])[C]1)=O;215.1438:[C]1[C][C]([C])[C]([C][C]=O)C2([C])[C][C][C][C]([C])[C]12;227.1425:[C]1[C][C]2[C]=[C]C([C][C]2C3([C])[C][C][C][C]([C])[C]13)=O;229.1612:[C]1[C][C]2[C]=[C]C([C][C]2C3([C])[C][C][C][C]([C])[C]13)=O;241.1589:[C]1[C][C]2[C]=C([C])C([C][C]2C3([C])[C][C][C][C]([C])[C]13)=O;245.1548:[C]1[C][C]([C]=[C][C]C(=O)[O])[C]C2([C])[C][C][C][C]([C])[C]12;246.1567:[C]1[C][C]([C]=[C][C]C(=O)[O])[C]C2([C])[C][C][C][C]([C])[C]12;271.1695:[C]1[C][C]2[C]=C([C][C]=O)C([C][C]2C3([C])[C][C][C][C]([C])[C]13)=O;285.185:[C]1[C][C]2[C]=C([C][C]=O)C([C][C]2C3([C])[C][C][C]C([C])([C])[C]13)=O;293.1862:[C]([C][C][C]([C])[C][O])[C]([C])[C]1[C]C(C(=[C][C]1[C])[C]C(=O)[O])=O;297.1854:[C]1[C][C]2[C]=C([C][C]=O)C([C][C]2C3([C])[C][C][C]C([C])([C][C])[C]13)=O;311.1992:[C]1[C][C]2[C]=C([C][C]=O)C([C][C]2C3([C])[C][C][C]C([C])([C][C][C])[C]13)=O;312.2042:[C]1[C][C]2[C]=[C]C([C][C]2C3([C])[C][C][C]4[C]([C][C][C]C4([C])[C]13)[C][O])=O;317.2258:[C]1[C][C]2[C]=C([C]C(=O)[O])C([C][C]2C3([C])[C][C][C]C([C])([C][C])[C]13)=O;318.2306:[C]1[C][C]2[C]=C([C]C(=O)[O])C([C][C]2C3([C])[C][C][C]C([C])([C][C])[C]13)=O;325.254:[C]1[C][C]2[C]=C([C])C([C][C]2C3([C])[C][C][C]4C([C])([C][C][C]C4([C])[C]13)[C])=O;335.236:[C]([C][C])C([C])([C][O])[C][C][C][C]([C])[C]1[C]C(C(=[C][C]1[C])[C]C(=O)[O])=O;336.2381:[C]([C][C])C([C])([C][O])[C][C][C][C]([C])[C]1[C]C(C(=[C][C]1[C])[C]C(=O)[O])=O;353.2472:[C]1[C][C]2[C]=C([C][C]=O)C([C][C]2C3([C])[C][C][C]4C([C])([C][C][C]C4([C])[C]13)[C])=O;354.2513:[C]1[C][C]2[C]=C([C][C]=O)C([C][C]2C3([C])[C][C][C]4C([C])([C][C][C]C4([C])[C]13)[C])=O;355.2617:[C]1[C][C]2[C]=C([C][C]=O)C([C][C]2C3([C])[C][C][C]4C([C])([C][C][C]C4([C])[C]13)[C])=O;356.2691:[C]1[C][C]2[C]=C([C]C(=O)[O])[C][C][C]2C3([C])[C][C][C]4C([C])([C][C][C]C4([C])[C]13)[C];371.2577:[C]1[C][C]2[C]=C([C]C(=O)[O])C([C][C]2C3([C])[C][C][C]4C([C])([C][C][C]C4([C])[C]13)[C])=O;372.2629:[C]1[C][C]2[C]=C([C]C(=O)[O])C([C][C]2C3([C])[C][C][C]4C([C])([C][C][C]C4([C])[C]13)[C])=O 388.261359632 CNP0320908 C24H36O4 81.0703:[C6H10-H]+;83.0481:[C5H9O-2H]+;85.065:[C5H10O-H]+;93.0701:[C7H10-H]+;95.0496:[C6H5O+H]+H+;95.0855:[C7H10]+H+;96.0881:[C7H12]+;105.0695:[C8H11-2H]+;107.085:[C8H12-H]+;109.0653:[C7H7O+H]+H+;109.1012:[C8H12]+H+;119.0854:[C9H13-2H]+;121.0637:[C8H9O]+;121.101:[C9H14-H]+;123.0805:[C8H9O+H]+H+;125.0959:[C8H13O]+;133.1015:[C10H15-2H]+;135.0804:[C9H10O]+H+;135.1178:[C10H16-H]+;147.0794:[C10H13O-2H]+;147.1172:[C11H17-2H]+;149.0953:[C10H13O]+;160.1204:[C12H18-2H]+;161.0945:[C11H13O]+;161.1328:[C12H18-H]+;165.1261:[C11H16O]+H+;173.1319:[C13H19-2H]+;174.1337:[C13H20-2H]+;175.1124:[C12H15O]+;175.1507:[C13H20-H]+;177.1283:[C12H15O+H]+H+;187.1476:[C14H21-2H]+;189.1648:[C14H22-H]+;193.1222:[C12H16O2]+H+;195.1384:[C12H16O2+2H]+H+;201.1263:[C14H18O-H]+;203.1431:[C14H18O]+H+;215.1438:[C15H21O-2H]+;227.1425:[C16H21O-2H]+;229.1612:[C16H21O]+;241.1589:[C17H23O-2H]+;245.1548:[C16H22O2-H]+;246.1567:[C16H22O2]+;271.1695:[C18H22O2]+H+;285.185:[C19H24O2]+H+;293.1862:[C17H24O4]+H+;297.1854:[C20H26O2-H]+;311.1992:[C21H28O2-H]+;312.2042:[C21H30O2-2H]+;317.2258:[C20H28O3]+H+;318.2306:[C20H28O3+H]+H+;325.254:[C23H32O]+H+;335.236:[C20H30O4]+H+;336.2381:[C20H30O4+H]+H+;353.2472:[C24H32O2]+H+;354.2513:[C24H32O2+H]+H+;355.2617:[C24H32O2+2H]+H+;356.2691:[C24H35O2]+H+;371.2577:[C24H34O3]+H+;372.2629:[C24H34O3+H]+H+ UHFFFAOYSA CHJONXUANHYMAN 937.9642094863204 81.0703_105.5;83.0481_26.1;85.065_34.4;93.0701_88.8;95.0496_27.8;95.0855_188.7;96.0881_45.5;105.0695_116.6;107.085_43.3;109.0653_34.4;109.1012_83.3;119.0854_105.5;121.0637_27.8;121.101_32.7;123.0805_46.6;125.0959_47.7;133.1015_88.8;135.0804_25.5;135.1178_61.1;147.0794_72.2;147.1172_111.0;149.0953_48.3;160.1204_22.8;161.0945_26.6;161.1328_44.4;165.1261_22.8;173.1319_52.2;174.1337_25.5;175.1124_53.3;175.1507_27.2;177.1283_36.6;187.1476_25.5;189.1648_24.4;193.1222_122.1;195.1384_24.4;201.1263_38.3;203.1431_27.8;215.1438_23.9;227.1425_54.9;229.1612_28.9;241.1589_55.5;245.1548_188.7;246.1567_61.1;271.1695_166.5;285.185_28.3;293.1862_40.5;297.1854_54.9;311.1992_55.5;312.2042_23.3;317.2258_105.5;318.2306_31.1;325.254_30.0;335.236_505.1;336.2381_127.7;353.2472_999.0;354.2513_210.9;355.2617_172.1;356.2691_53.3;371.2577_444.0;372.2629_66.6 60 105 873 873_CNP0320908 0.9569360398109827 0.7879328483587245 InChI=1S/C24H36O4/c1-14(2)20(25)28-17-13-24-10-7-18-22(4,8-6-9-23(18,5)21(26)27)19(24)11-16(17)15(3)12-24/h14,16-19H,3,6-13H2,1-2,4-5H3,(H,26,27) 1392.0;1056.0;1256.0;460.0;1492.0;1156.0;1392.0;1392.0;1492.0;1144.0;1044.0;1256.0;1056.0;1144.0;1256.0;1156.0;1056.0;1056.0;1144.0;1256.0;1156.0;1256.0;1056.0;1056.0;1256.0;1056.0;1492.0;1392.0;1392.0;1256.0;1056.0;1156.0;1144.0;1392.0;1256.0;1256.0;1056.0;1256.0;1256.0;1256.0;1244.0;1044.0;1044.0;1244.0;1244.0;808.0;1392.0;896.0;1244.0;360.0;360.0;1291.0;1144.0;1244.0;1492.0;1203.0;1103.0;1103.0;1203.0;360.0;460.0 2 81.0703:[C](=[C])[C][C]([C])[C];83.0481:[C]([C])[C]([C])[C]=O;85.065:[C]([C])[C]([C])[C]=O;89.0595:[C]([C])([C])C(=O)[O];93.0701:[C]([C])[C]([C][C]=[C])[C];95.0496:[C][C][C][C]([C])[C]=O;95.0855:[C]([C])[C]([C][C]=[C])[C];96.0881:[C]([C][C])[C]([C])[C][C];105.0695:C1(=[C])[C][C]([C])[C][C][C]1;107.085:[C]1[C][C][C]([C])[C][C]1[C];109.1012:[C]1[C][C][C]([C])[C][C]1[C];117.0691:C1(=[C])[C][C]2[C][C][C]1[C][C]2;119.0854:C1(=[C])[C][C]2[C][C][C]1[C][C]2;121.101:[C]1[C][C][C]([C])[C]([C])[C]1[C];131.0858:C1(=[C])[C]C2([C])[C][C][C]1[C][C]2;132.09:C1(=[C])[C]C2([C])[C][C][C]1[C][C]2;133.1015:C1(=[C])[C]C2([C])[C][C][C]1[C][C]2;135.0804:C1(=[C])[C][C]2[C][C]([C]1[C][C]2)[O];135.1178:[C]1[C][C][C]([C])[C]([C][C])[C]1[C];145.1012:[C]([C])C12[C]C(=[C])[C]([C][C]1)[C][C]2;146.1032:[C]([C])C12[C]C(=[C])[C]([C][C]1)[C][C]2;147.0794:C1(=[C])[C]C2([C])[C][C]([C]1[C][C]2)[O];147.1172:[C]([C])C12[C]C(=[C])[C]([C][C]1)[C][C]2;149.0953:C1(=[C])[C]C2([C])[C][C]([C]1[C][C]2)[O];161.0945:[C]([C])C12[C]C(=[C])[C]([C][C]1)[C]([C]2)[O];165.1261:[C]1[C][C]C([C])([C]([C][C])[C]1[C])[C]=O;173.1319:[C]1[C][C][C]([C])[C]2[C][C]C(=[C])[C]C12[C];174.1337:[C]1[C][C][C]([C])[C]2[C][C]C(=[C])[C]C12[C];175.1507:[C]1[C][C][C]([C])[C]2[C][C]C(=[C])[C]C12[C];185.1314:[C]1[C][C][C]([C])[C]2[C][C]3C(=[C])[C]C12[C][C]3;187.1476:[C]1[C][C][C]([C])[C]2[C][C]3C(=[C])[C]C12[C][C]3;189.1648:[C]1[C][C][C]([C])[C]2[C][C]3C(=[C])[C]C12[C][C]3;193.1222:[C]([C])C(=O)O[C]1[C][C]2[C]C(=[C])[C]1[C][C]2;195.1384:[C]([C])C([C])([C]([C])C([C])([C])[C][C])C(=O)[O];199.1472:[C]1[C][C]C([C])([C])[C]2[C][C]3C(=[C])[C]C12[C][C]3;201.1263:[C]1[C][C][C]([C])[C]2[C][C]3C(=[C])[C]C12[C][C]3[O];203.1431:[C]1[C][C][C]([C])[C]2[C][C]3C(=[C])[C]C12[C][C]3[O];213.1642:[C]([C])C1([C])[C][C][C]C23[C]C(=[C])[C]([C][C]12)[C][C]3;215.1438:[C]1[C][C]C([C])([C])[C]2[C][C]3C(=[C])[C]C12[C][C]3[O];229.1612:[C]([C])C1([C])[C][C][C]C23[C]C(=[C])[C]([C][C]12)[C]([C]3)[O];243.1374:[C]1[C][C]C([C])([C])[C]2[C][C]3C(=[C])[C]C12[C][C]3O[C]=O;245.1548:[C]1[C][C]C([C])([C])[C]2[C][C]3C(=[C])[C]C12[C][C]3O[C]=O;246.1567:[C]1[C][C]C([C])([C])[C]2[C][C]3C(=[C])[C]C12[C][C]3O[C]=O;257.1534:[C]1[C][C][C]([C])[C]2[C][C]3C(=[C])[C]C12[C][C]3OC([C][C])=O;271.1695:[C]([C][C])C1([C])[C][C][C]C23[C]C(=[C])[C]([C][C]12)[C]([C]3)O[C]=O;285.185:[C]1[C][C]C([C])([C]2[C][C]C34[C]C(=[C])[C]([C][C]3[C]12)[C][C]4)C(=O)[O];293.1862:[C]([C][C][C]([C])C(=O)[O])[C]1[C]C(=[C])[C][C]([C]1)OC([C]([C])[C])=O;297.1854:[C]1[C][C][C]([C])[C]2[C][C]C34[C]C(=[C])[C]([C][C]3C12[C])[C]([C]4)O[C]=O;312.2042:[C]1[C][C](C([C])([C])[C]2[C][C]3C(=[C])[C]C12[C][C]3OC([C]([C])[C])=O)[C][C];317.2258:[C]1[C][C]C([C])([C]2[C][C]C34[C]C(=[C])[C]([C][C]3C12[C])[C]([C]4)[O])C(=O)[O];318.2306:[C]1[C][C]C([C])([C]2[C][C]C34[C]C(=[C])[C]([C][C]3C12[C])[C]([C]4)[O])C(=O)[O];325.254:[C]1[C][C][C]([C])[C]2[C][C]C34[C]C(=[C])[C]([C][C]3C12[C])[C]([C]4)O[C][C]([C])[C];335.236:[C]1[C][C]C([C])([C]2[C][C][C]3[C][C]([C][C][C]3C12[C])OC([C][C])=O)C(=O)[O];336.2381:[C]1[C][C]C([C])([C]2[C][C][C]3[C][C]([C][C][C]3C12[C])OC([C][C])=O)C(=O)[O];338.258:[C]1[C][C]C([C])([C]([C][C])C1([C])[C][C][C][C]([C])OC([C]([C])[C])=O)C(=O)[O];353.2472:[C]1[C][C]C([C])([C]2[C][C]C34[C]C(=[C])[C]([C][C]3C12[C])[C]([C]4)O[C][C]([C])[C])[C]=O;354.2513:[C]1[C][C]C([C])([C]2[C][C]C34[C]C(=[C])[C]([C][C]3C12[C])[C]([C]4)O[C][C]([C])[C])[C]=O;355.2617:[C]1[C][C]C([C])([C]2[C][C]C34[C]C(=[C])[C]([C][C]3C12[C])[C]([C]4)O[C][C]([C])[C])[C]=O;356.2691:[C]1[C][C]C([C])([C]2[C][C]C34[C]C(=[C])[C]([C][C]3C12[C])[C]([C]4)O[C][C]([C])[C])[C]=O;371.2577:[C]1[C][C]C([C])([C]2[C][C]C34[C]C(=[C])[C]([C][C]3C12[C])[C]([C]4)OC([C]([C])[C])=O)[C]=O;372.2629:[C]1[C][C]C([C])([C]2[C][C]C34[C]C(=[C])[C]([C][C]3C12[C])[C]([C]4)OC([C]([C])[C])=O)[C]=O 388.261359632 CNP0227085 C24H36O4 81.0703:[C6H8]+H+;83.0481:[C5H6O]+H+;85.065:[C5H6O+2H]+H+;89.0595:[C4H7O2+H]+H+;93.0701:[C7H10-H]+;95.0496:[C6H8O-H]+;95.0855:[C7H10]+H+;96.0881:[C7H12]+;105.0695:[C8H10-H]+;107.085:[C8H12-H]+;109.1012:[C8H12]+H+;117.0691:[C9H11-2H]+;119.0854:[C9H11]+;121.101:[C9H14-H]+;131.0858:[C10H13-2H]+;132.09:[C10H13-H]+;133.1015:[C10H13]+;135.0804:[C9H11O]+;135.1178:[C10H16-H]+;145.1012:[C11H15-2H]+;146.1032:[C11H15-H]+;147.0794:[C10H13O-2H]+;147.1172:[C11H15]+;149.0953:[C10H13O]+;161.0945:[C11H15O-2H]+;165.1261:[C11H16O]+H+;173.1319:[C13H18-H]+;174.1337:[C13H18]+;175.1507:[C13H18]+H+;185.1314:[C14H19-2H]+;187.1476:[C14H19]+;189.1648:[C14H19+H]+H+;193.1222:[C12H15O2+H]+H+;195.1384:[C12H19O2]+;199.1472:[C15H21-2H]+;201.1263:[C14H19O-2H]+;203.1431:[C14H19O]+;213.1642:[C16H23-2H]+;215.1438:[C15H21O-2H]+;229.1612:[C16H23O-2H]+;243.1374:[C16H21O2-2H]+;245.1548:[C16H21O2]+;246.1567:[C16H21O2]+H+;257.1534:[C17H23O2-2H]+;271.1695:[C18H25O2-2H]+;285.185:[C19H26O2-H]+;293.1862:[C17H24O4]+H+;297.1854:[C20H27O2-2H]+;312.2042:[C21H30O2-2H]+;317.2258:[C20H29O3]+;318.2306:[C20H29O3]+H+;325.254:[C23H35O-2H]+;335.236:[C20H29O4+H]+H+;336.2381:[C20H29O4+2H]+H+;338.258:[C20H32O4+H]+H+;353.2472:[C24H34O2-H]+;354.2513:[C24H34O2]+;355.2617:[C24H34O2]+H+;356.2691:[C24H34O2+H]+H+;371.2577:[C24H34O3]+H+;372.2629:[C24H34O3+H]+H+ UHFFFAOYSA HCTNHHCUTSJYMD 931.2289179739844 81.0703_105.5;83.0481_26.1;85.065_34.4;89.0595_28.9;93.0701_88.8;95.0496_27.8;95.0855_188.7;96.0881_45.5;105.0695_116.6;107.085_43.3;109.1012_83.3;117.0691_26.6;119.0854_105.5;121.101_32.7;131.0858_138.8;132.09_32.2;133.1015_88.8;135.0804_25.5;135.1178_61.1;145.1012_116.6;146.1032_22.2;147.0794_72.2;147.1172_111.0;149.0953_48.3;161.0945_26.6;165.1261_22.8;173.1319_52.2;174.1337_25.5;175.1507_27.2;185.1314_53.3;187.1476_25.5;189.1648_24.4;193.1222_122.1;195.1384_24.4;199.1472_47.2;201.1263_38.3;203.1431_27.8;213.1642_30.0;215.1438_23.9;229.1612_28.9;243.1374_36.6;245.1548_188.7;246.1567_61.1;257.1534_25.0;271.1695_166.5;285.185_28.3;293.1862_40.5;297.1854_54.9;312.2042_23.3;317.2258_105.5;318.2306_31.1;325.254_30.0;335.236_505.1;336.2381_127.7;338.258_22.8;353.2472_999.0;354.2513_210.9;355.2617_172.1;356.2691_53.3;371.2577_444.0;372.2629_66.6 61 105 873 873_CNP0227085 0.9565663013104116 0.7813342141911066 InChI=1S/C22H33N3O3/c26-20-9-8-19(28-21(20)22(27)25-11-4-5-12-25)10-13-23-14-16-24(17-15-23)18-6-2-1-3-7-18/h1-3,6-7,19-21,26H,4-5,8-17H2/p+1 1213.0;610.0;1156.0;1729.0;1451.0;1629.0;1268.0;1529.0;1113.0;808.0;1604.0;753.0;915.0;708.0;808.0;1158.0;1058.0;710.0;958.0;808.0;710.0;1101.0;1604.0;1268.0;1068.0;708.0;808.0;1058.0;448.0;348.0;708.0;908.0;1001.0;1101.0;808.0;708.0;1932.0;908.0;958.0;1015.0;708.0;665.0;853.0;653.0;1058.0;970.0;405.0;1070.0;305.0;1015.0;1213.0;1013.0;610.0;1144.0;1506.0;1168.0;808.0;708.0;1115.0;1639.0;1406.0;1224.0;1324.0;1280.0;1180.0;1080.0;1080.0;360.0;460.0 2 83.0481:[C][C][C]([C][C])[O];85.065:[C]1[C][N+][C][C][N]1;89.0595:[C]([C][C][O])[C][O];95.0496:[C]1[C][N+][C][C]N1[c];96.0881:[C]1[C][C]N([C]1)[C][C];109.0653:[C]1[C][N+][C][C]N1[c][c];121.0637:[C]1[C][C]N([C]1)C([C][C])=O;123.0805:[c]([c])[c]N1[C][C][N+][C][C]1;125.0959:[C]([C][C])[N+]1[C][C][N][C][C]1;129.0695:[C]1[C][C]N([C]1)C([C][O])=O;130.0765:[C]([C])N([C])C([C][C][O])=O;132.09:[c]1[c][c][c]c([c]1)N([C])[C][C];135.0804:[c]1[c][c][c]c([c]1)[N][C][C][N+];142.0772:[C]1[C][C]N([C]1)C([C][C][O])=O;143.0848:[C]1[C][C]N([C]1)C([C][C][O])=O;145.0657:[C]1[C][C]O[C]([C]1[O])C([N])=O;145.1012:[C]1[C][C]([C][C][N+])O[C][C]1[O];146.1032:[c]1[c][c][c]c([c]1)N([C][C])[C][C];149.0953:[c]1[c][c][c]c([c]1)[N][C][C][N+][C];157.1019:[C]1[C][C]N([C]1)C([C][C]([C])[O])=O;158.104:[C]1[C][C]([C][C])O[C]([C]1[O])[C]=O;159.1157:[C]1[C][C]([C][C][N+][C])O[C][C]1[O];161.1328:[C]([C][C]([C][C][N+]([C])[C])[O])[C][O];165.0708:[C]1[C][C]N([C]1)C([C]([C][C][C])[O])=O;167.0851:[C]1[C][C]N([C]1)C([C]([C][C][C])[O])=O;169.101:[C]1[C][C]N([C]1)C([C][C]([C][C])[O])=O;171.1157:[C]1[C][C]N([C]1)C([C][C]([C][C])[O])=O;173.1319:[C]1[C][C]([C][C][N+][C][C])O[C][C]1[O];175.1124:[c]1[c][c][c]c([c]1)N2[C][C][N+]([C])[C][C]2;177.1283:[c]1[c][c][c]c([c]1)N2[C][C][N+]([C])[C][C]2;181.1013:[C]1[C][C]N([C]1)C([C]2[C][C][C][C]O2)=O;183.1167:[C]1[C][C]N([C]1)C([C]2[C][C][C][C]O2)=O;185.1314:[C]1[C][C]([C][C][N+]([C])[C][C])O[C][C]1[O];187.1476:[C]1[C][C]([C][C][N+]([C])[C][C])O[C][C]1[O];193.1222:[C]1[C][C]N([C]1)C([C]2[C][C][C][C]([C])O2)=O;195.1169:[C]1[C][C]N([C]1)C([C]2[C][C][C][C]([C])O2)=O;195.1384:[C]([C][C]([C])[O])[N+]1[C][C]N([C][C]1)c([c])[c];197.1331:[C]1[C][C]N([C]1)C([C]2[C][C][C][C]([C])O2)=O;199.1472:[C]1[C][C]([C][C][N+]([C][C])[C][C])O[C][C]1[O];201.1263:[C]1[C][C]([C][C][N+][C][C])O[C]([C]1[O])[C]=O;203.1431:[c]1[c][c][c]c([c]1)N2[C][C][N+]([C][C][C])[C][C]2;209.1323:[C]1[C][C]N([C]1)C([C]2[C][C][C][C]([C][C])O2)=O;211.1456:[C]1[C][C]([C][C][N+]2[C][C][N][C][C]2)O[C][C]1[O];213.1642:[C]1[C][C]([C][C][N+]2[C][C][N][C][C]2)O[C][C]1[O];215.1438:[C]1[C][C]([C][C][N+]([C])[C][C])O[C]([C]1[O])[C]=O;223.1485:[C]1[C][C]N([C]1)C([C]2[C][C][C][C]([C][C][N+])O2)=O;225.1286:[C]1[C][C]N([C]1)C([C]2[C]([C][C][C]([C][C])O2)[O])=O;225.1641:[C]1[C][C]N([C]1)C([C]2[C][C][C][C]([C][C][N+])O2)=O;227.1425:[C]1[C][C]N([C]1)C([C]2[C]([C][C][C]([C][C])O2)[O])=O;229.1612:[C]1[C][C]([C][C][N+]([C][C])[C][C])O[C]([C]1[O])[C]=O;235.1466:[C]1[C][C]N([C]1)C([C]2[C][C][C][C]([C][C][N+][C])O2)=O;237.1647:[C]1[C][C]N([C]1)C([C]2[C][C][C][C]([C][C][N+][C])O2)=O;241.1589:[C]1[C][C]N([C]1)C([C]2[C]([C][C][C]([C][C][N+])O2)[O])=O;245.1548:[c]1[c][c][c]c([c]1)N2[C][C][N+]([C][C][C]([C])O[C])[C][C]2;253.1588:[C]1[C][C]([C][C][N+][C][C])O[C]([C]1[O])C(N([C])[C][C])=O;257.1534:[c]1[c][c][c]c([c]1)N2[C][C][N+]([C][C][C]([C][C][C])[O])[C][C]2;271.1695:[c]1[c][c][c]c([c]1)N2[C][C][N+]([C][C][C]3[C][C][C][C]O3)[C][C]2;277.1959:[c]1[c][c][c]c([c]1)N2[C][C][N+]([C][C][C]([C][C][C][O])[O])[C][C]2;293.1862:[c]1[c][c][c]c([c]1)[N][C][C][N+][C][C][C]2[C][C][C]([C]([C]=O)O2)[O];312.2042:[c]1[c][c][c]c([c]1)N2[C][C][N+]([C][C][C]O[C][C]N3[C][C][C][C]3)[C][C]2;318.2306:[c]1[c][c][c]c([c]1)[N][C][C][N+][C][C][C]([C])O[C]C(N2[C][C][C][C]2)=O;336.2381:[C]1[C][C]N([C]1)C([C]2[C]([C][C][C]([C][C][N+]3[C][C]N([C][C]3)[c][c])O2)[O])=O;338.258:[C]1[C][C]N([C]1)C([C]2[C]([C][C][C]([C][C][N+]3[C][C]N([C][C]3)[c][c])O2)[O])=O;353.2472:[c]1[c][c][c]c([c]1)N2[C][C][N+]([C][C][C][C][C][C][C]C(N3[C][C][C][C]3)=O)[C][C]2;354.2513:[c]1[c][c][c]c([c]1)N2[C][C][N+]([C][C][C][C][C][C][C]C(N3[C][C][C][C]3)=O)[C][C]2;355.2617:[c]1[c][c][c]c([c]1)N2[C][C][N+]([C][C][C][C][C][C][C]C(N3[C][C][C][C]3)=O)[C][C]2;356.2691:[c]1[c][c][c]c([c]1)N2[C][C][N+]([C][C][C][C][C][C][C]C(N3[C][C][C][C]3)=O)[C][C]2;371.2577:[c]1[c][c][c]c([c]1)N2[C][C][N+]([C][C][C]3[C][C][C][C](C(N4[C][C][C][C]4)=O)O3)[C][C]2;372.2629:[c]1[c][c][c]c([c]1)N2[C][C][N+]([C][C][C]3[C][C][C][C](C(N4[C][C][C][C]4)=O)O3)[C][C]2 388.25946836809 CNP0345313 C22H34N3O3+ 83.0481:[C5H9O-2H]+;85.065:[C4H9N2]+;89.0595:[C4H7O2+H]+H+;95.0496:[C5H9N2-2H]+;96.0881:[C6H9N]+H+;109.0653:[C6H10N2-H]+;121.0637:[C7H9NO-2H]+;123.0805:[C7H11N2]+;125.0959:[C7H14N2-H]+;129.0695:[C6H9NO2+H]+H+;130.0765:[C6H9NO2+2H]+H+;132.09:[C9H11N-H]+;135.0804:[C8H10N2]+H+;142.0772:[C7H11NO2]+H+;143.0848:[C7H11NO2+H]+H+;145.0657:[C6H8NO3+2H]+H+;145.1012:[C7H13NO2+H]+H+;146.1032:[C10H13N-H]+;149.0953:[C9H12N2]+H+;157.1019:[C8H13NO2+H]+H+;158.104:[C8H12O3+H]+H+;159.1157:[C8H15NO2+H]+H+;161.1328:[C8H16NO2+2H]+H+;165.0708:[C9H13NO2-2H]+;167.0851:[C9H13NO2]+;169.101:[C9H15NO2]+;171.1157:[C9H15NO2+H]+H+;173.1319:[C9H17NO2+H]+H+;175.1124:[C11H16N2-H]+;177.1283:[C11H16N2]+H+;181.1013:[C10H14NO2]+H+;183.1167:[C10H14NO2+2H]+H+;185.1314:[C10H19NO2]+;187.1476:[C10H19NO2+H]+H+;193.1222:[C11H16NO2-H]+;195.1169:[C11H16NO2]+H+;195.1384:[C11H18N2O]+H+;197.1331:[C11H16NO2+2H]+H+;199.1472:[C11H21NO2]+;201.1263:[C10H17NO3+H]+H+;203.1431:[C13H19N2]+;209.1323:[C12H18NO2]+H+;211.1456:[C11H21N2O2-2H]+;213.1642:[C11H21N2O2]+;215.1438:[C11H19NO3+H]+H+;223.1485:[C12H19N2O2]+;225.1286:[C12H20NO3-H]+;225.1641:[C12H19N2O2+H]+H+;227.1425:[C12H20NO3]+H+;229.1612:[C12H21NO3+H]+H+;235.1466:[C13H21N2O2-2H]+;237.1647:[C13H21N2O2]+;241.1589:[C12H21N2O3]+;245.1548:[C15H22N2O-H]+;253.1588:[C13H23N2O3-2H]+;257.1534:[C16H22N2O-H]+;271.1695:[C17H24N2O-H]+;277.1959:[C16H25N2O2]+;293.1862:[C16H22N2O3+2H]+H+;312.2042:[C19H28N3O-2H]+;318.2306:[C18H26N3O2+H]+H+;336.2381:[C18H30N3O3]+;338.258:[C18H30N3O3+H]+H+;353.2472:[C22H33N3O-2H]+;354.2513:[C22H33N3O-H]+;355.2617:[C22H33N3O]+;356.2691:[C22H33N3O]+H+;371.2577:[C22H32N3O2]+H+;372.2629:[C22H32N3O2+H]+H+ UHFFFAOYSA CUCDHIXIJLISOE 923.4302344074636 83.0481_26.1;85.065_34.4;89.0595_28.9;95.0496_27.8;96.0881_45.5;109.0653_34.4;121.0637_27.8;123.0805_46.6;125.0959_47.7;129.0695_31.1;130.0765_22.8;132.09_32.2;135.0804_25.5;142.0772_28.9;143.0848_105.5;145.0657_27.2;145.1012_116.6;146.1032_22.2;149.0953_48.3;157.1019_94.4;158.104_22.8;159.1157_88.8;161.1328_44.4;165.0708_31.6;167.0851_24.4;169.101_127.7;171.1157_26.6;173.1319_52.2;175.1124_53.3;177.1283_36.6;181.1013_22.8;183.1167_31.6;185.1314_53.3;187.1476_25.5;193.1222_122.1;195.1169_27.2;195.1384_24.4;197.1331_94.4;199.1472_47.2;201.1263_38.3;203.1431_27.8;209.1323_61.1;211.1456_46.6;213.1642_30.0;215.1438_23.9;223.1485_32.7;225.1286_24.4;225.1641_50.5;227.1425_54.9;229.1612_28.9;235.1466_41.1;237.1647_61.1;241.1589_55.5;245.1548_188.7;253.1588_77.7;257.1534_25.0;271.1695_166.5;277.1959_24.4;293.1862_40.5;312.2042_23.3;318.2306_31.1;336.2381_127.7;338.258_22.8;353.2472_999.0;354.2513_210.9;355.2617_172.1;356.2691_53.3;371.2577_444.0;372.2629_66.6 69 105 873 873_CNP0345313 0.846689862042754 0.7776863013234049 InChI=1S/C24H36O4/c1-3-4-5-6-15-28-24-16-19(10-14-22(24)26)9-13-21(25)17-23(27)20-11-7-18(2)8-12-20/h7,10-11,14,16,18,20,23,26-27H,3-6,8-9,12-13,15,17H2,1-2H3 696.0;708.0;1044.0;808.0;896.0;1584.0;908.0;348.0;1684.0;348.0;1584.0;908.0;708.0;796.0;908.0;708.0;808.0;708.0;908.0;708.0;1584.0;708.0;720.0;796.0;348.0;348.0;1056.0;1156.0;1784.0;696.0;796.0;908.0;720.0;820.0;708.0;920.0;1203.0;360.0;460.0;908.0;808.0;708.0;708.0;348.0;348.0;908.0 2 81.0703:[C]1=[C][C][C][C][C]1;83.0481:[C](=[C])[C]([C])[C][O];85.065:[C]([C])[C][C][C][O];89.0595:C([C])([C][C][O])=O;95.0496:[c]1[c][c][c][c]c1[O];95.0855:[C]1=[C][C]([C])[C][C][C]1;96.0881:[C]1=[C][C]([C])[C][C][C]1;105.0695:[C]1=[C][C]([C])[C][C][C]1[C];107.085:[C]1=[C][C]([C])[C][C][C]1[C];109.0653:[C]1=[C][C][C][C][C]1[C][O];109.1012:[C]1=[C][C]([C])[C][C][C]1[C];119.0854:[C]1=[C][C]([C])[C][C][C]1[C][C];121.0637:[C][C]c1[c][c]c([c][c]1)[O];121.101:[C]1=[C][C]([C])[C][C][C]1[C][C];123.0805:[C]1=[C][C][C][C][C]1[C]([C])[O];125.0959:[C]1=[C][C]([C])[C][C][C]1[C][O];135.0804:[C]([C])[C][C][C][C]O[c][c][c];147.0794:[C]1=[C][C]([C])[C][C][C]1[C][C][C]=O;149.0953:[C]1=[C][C]([C])[C][C][C]1[C][C][C]=O;161.0945:[C]1=[C][C]([C])[C][C][C]1[C][C]C([C])=O;165.1261:[C]1=[C][C]([C])[C][C][C]1[C][C]C([C])=O;175.1124:[C]([C])[C][C][C][C]Oc1[c][c][c][c][c]1;177.1283:[C]1=[C][C]([C])[C][C][C]1[C][C]C([C][C])=O;193.1222:[C]([C])[C][C][C][C]Oc1[c][c][c][c]c1[O];195.1384:[C]1=[C][C]([C])[C][C][C]1[C]([C]C([C][C])=O)[O];201.1263:[C]([C])[C][C][C][C]Oc1[c]c([C][C])[c][c][c]1;203.1431:[C]([C])[C][C][C][C]Oc1[c]c([C][C])[c][c][c]1;215.1438:[C]1=[C][C]([C])[C][C][C]1[C][C]C([C][C]c([c])[c])=O;227.1425:[C]1=[C][C]([C])[C][C][C]1[C][C]C([C][C]c([c][c])[c])=O;229.1612:[C]1=[C][C]([C])[C][C][C]1[C][C]C([C][C]c([c][c])[c])=O;243.1374:[C]([C])[C][C][C][C]Oc1[c]c([C][C]C([C])=O)[c][c][c]1;245.1548:[C]([C])[C][C][C][C]Oc1[c]c([C][C]C([C])=O)[c][c][c]1;246.1567:[C]([C])[C][C][C][C]Oc1[c]c([C][C]C([C])=O)[c][c][c]1;257.1534:[C]1=[C][C]([C])[C][C][C]1[C]([C]C([C][C]c([c][c][c])[c])=O)[O];271.1695:[C]1=[C][C]([C])[C][C][C]1[C]([C]C([C][C]c2[c][c][c][c][c]2)=O)[O];293.1862:[C]([C])[C][C][C][C]Oc1[c]c([C][C]C([C][C][O])=O)[c][c]c1[O];317.2258:[C]([C])[C][C][C][C]Oc1[c]c([C][C]C([C][C]([C][C][C])[O])=O)[c][c][c]1;318.2306:[C]([C])[C][C][C][C]Oc1[c]c([C][C]C([C][C]([C][C][C])[O])=O)[c][c][c]1;335.236:[C]([C])[C][C][C][C]Oc1[c]c([C][C]C([C][C]([C][C][C])[O])=O)[c][c]c1[O];336.2381:[C]([C])[C][C][C][C]Oc1[c]c([C][C]C([C][C]([C][C][C])[O])=O)[c][c]c1[O];353.2472:[C]([C])[C][C][C][C]Oc1[c]c([C][C]C([C][C][C]2[C]=[C][C]([C])[C][C]2)=O)[c][c][c]1;354.2513:[C]([C])[C][C][C][C]Oc1[c]c([C][C]C([C][C][C]2[C]=[C][C]([C])[C][C]2)=O)[c][c][c]1;355.2617:[C]([C])[C][C][C][C]Oc1[c]c([C][C]C([C][C][C]2[C]=[C][C]([C])[C][C]2)=O)[c][c][c]1;356.2691:[C]([C])[C][C][C][C]Oc1[c]c([C][C][C][C][C]([C]2[C]=[C][C]([C])[C][C]2)[O])[c][c][c]1;371.2577:[C]([C])[C][C][C][C]Oc1[c]c([C][C]C([C][C]([C]2[C]=[C][C]([C])[C][C]2)[O])=O)[c][c][c]1;372.2629:[C]([C])[C][C][C][C]Oc1[c]c([C][C]C([C][C]([C]2[C]=[C][C]([C])[C][C]2)[O])=O)[c][c][c]1 388.261359632 CNP0166893 C24H36O4 81.0703:[C6H8]+H+;83.0481:[C5H7O]+;85.065:[C5H10O-H]+;89.0595:[C4H6O2+2H]+H+;95.0496:[C6H4O+2H]+H+;95.0855:[C7H11]+;96.0881:[C7H11]+H+;105.0695:[C8H11-2H]+;107.085:[C8H11]+;109.0653:[C7H10O-H]+;109.1012:[C8H11+H]+H+;119.0854:[C9H13-2H]+;121.0637:[C8H8O]+H+;121.101:[C9H13]+;123.0805:[C8H12O-H]+;125.0959:[C8H13O]+;135.0804:[C9H13O-2H]+;147.0794:[C10H13O-2H]+;149.0953:[C10H13O]+;161.0945:[C11H15O-2H]+;165.1261:[C11H15O+H]+H+;175.1124:[C12H15O]+;177.1283:[C12H17O]+;193.1222:[C12H17O2]+;195.1384:[C12H19O2]+;201.1263:[C14H19O-2H]+;203.1431:[C14H19O]+;215.1438:[C15H19O]+;227.1425:[C16H20O-H]+;229.1612:[C16H20O]+H+;243.1374:[C16H21O2-2H]+;245.1548:[C16H21O2]+;246.1567:[C16H21O2]+H+;257.1534:[C17H21O2]+;271.1695:[C18H22O2]+H+;293.1862:[C17H25O4]+;317.2258:[C20H28O3]+H+;318.2306:[C20H28O3+H]+H+;335.236:[C20H30O4]+H+;336.2381:[C20H30O4+H]+H+;353.2472:[C24H32O2]+H+;354.2513:[C24H32O2+H]+H+;355.2617:[C24H32O2+2H]+H+;356.2691:[C24H34O2+H]+H+;371.2577:[C24H34O3]+H+;372.2629:[C24H34O3+H]+H+ UHFFFAOYSA WEZKDYKXEGXVIS 919.1189000599628 81.0703_105.5;83.0481_26.1;85.065_34.4;89.0595_28.9;95.0496_27.8;95.0855_188.7;96.0881_45.5;105.0695_116.6;107.085_43.3;109.0653_34.4;109.1012_83.3;119.0854_105.5;121.0637_27.8;121.101_32.7;123.0805_46.6;125.0959_47.7;135.0804_25.5;147.0794_72.2;149.0953_48.3;161.0945_26.6;165.1261_22.8;175.1124_53.3;177.1283_36.6;193.1222_122.1;195.1384_24.4;201.1263_38.3;203.1431_27.8;215.1438_23.9;227.1425_54.9;229.1612_28.9;243.1374_36.6;245.1548_188.7;246.1567_61.1;257.1534_25.0;271.1695_166.5;293.1862_40.5;317.2258_105.5;318.2306_31.1;335.236_505.1;336.2381_127.7;353.2472_999.0;354.2513_210.9;355.2617_172.1;356.2691_53.3;371.2577_444.0;372.2629_66.6 46 105 873 873_CNP0166893 0.8433729031240267 0.7749116445096991 InChI=1S/C24H36O4/c1-16(2)17-6-8-19-18(14-17)7-9-20-23(3,12-5-13-24(19,20)4)15-28-22(27)11-10-21(25)26/h7,14,16,19-20H,5-6,8-13,15H2,1-4H3,(H,25,26) 796.0;1256.0;1056.0;896.0;1044.0;1144.0;796.0;696.0;1044.0;1044.0;1044.0;1244.0;1044.0;960.0;1244.0;1144.0;796.0;696.0;1244.0;1044.0;1044.0;796.0;1244.0;1144.0;1044.0;1044.0;1044.0;1420.0;1244.0;1044.0;1044.0;1044.0;1244.0;796.0;696.0;1144.0;1044.0;1244.0;1256.0;796.0;1144.0;1044.0;1508.0;796.0;796.0;696.0;896.0;896.0;1420.0;1520.0;1291.0;1060.0;1392.0;1492.0;1203.0;1103.0;1103.0;1103.0;360.0;460.0 2 81.0703:[C]([C])([C])C([C])=[C];83.0481:[C]([C])[C]([C])[C][O];85.065:[C]([C])[C]([C])[C][O];89.0595:[C]([C])C(=O)O[C];91.0537:[C]1[C][C]=[C]C(=[C])[C]1;93.0701:[C]1[C][C]=[C]C(=[C])[C]1;95.0855:[C][C]C(=[C])[C]([C])[C];96.0881:[C][C]C(=[C])[C]([C])[C];105.0695:[C]1[C][C]=[C]C(=[C][C])[C]1;107.085:[C]([C])([C])C([C])=[C][C]=[C];109.1012:[C]1[C][C][C]([C])[C][C]1[C];117.0691:[C]1[C]C(=[C]C(=[C])[C]1)[C][C];119.0854:[C]1[C]C(=[C]C(=[C])[C]1)[C][C];121.101:[C]1[C]C(=[C][C][C]1)[C]([C])[C];131.0858:[C]1[C]C(=[C]C(=[C][C])[C]1)[C][C];132.09:[C]1[C]C(=[C]C(=[C][C])[C]1)[C][C];133.1015:[C]1[C]C(=[C]C(=[C])[C]1)[C]([C])[C];135.1178:[C]1[C]C(=[C]C(=[C])[C]1)[C]([C])[C];143.0848:[C]1[C][C]=[C]C2=[C][C][C][C]([C])[C]12;145.1012:[C]1[C][C]=[C]C2=[C][C][C][C]([C])[C]12;146.1032:[C]1[C][C]=[C]C2=[C][C][C][C]([C])[C]12;147.1172:[C]1[C]C(=[C]C(=[C][C])[C]1)[C]([C])[C];157.1019:[C]1[C][C]=[C]C2=[C][C][C]C([C])([C])[C]12;158.104:[C]1[C][C]=[C]C2=[C][C][C]C([C])([C])[C]12;159.1157:[C]1[C][C]=[C]C2=[C][C][C]C([C])([C])[C]12;160.1204:[C]1[C][C]=[C]C2=[C][C][C]C([C])([C])[C]12;161.1328:[C]1[C]=[C][C]C2([C])[C][C][C][C]([C])[C]12;165.1261:[C]([C])[C]1C([C])([C][C][C][C]1[C])[C][O];171.1157:[C]1[C]C(=[C]C2=[C][C][C][C]([C])[C]12)[C][C];173.1319:[C]1[C]C(=[C]C2=[C][C][C][C]([C])[C]12)[C][C];174.1337:[C]1[C]C(=[C]C2=[C][C][C][C]([C])[C]12)[C][C];175.1507:[C]1[C]=[C][C]([C])C2([C])[C][C][C][C]([C])[C]12;185.1314:[C]1[C][C]=[C]C2=[C][C][C]C([C])([C][C][C])[C]12;187.1476:[C]1[C]C(=[C]C2=[C][C][C][C]([C])[C]12)[C]([C])[C];189.1648:[C]1[C]C(=[C]C2=[C][C][C][C]([C])[C]12)[C]([C])[C];193.1222:[C]([C])C(=O)O[C]C1([C])[C][C][C][C]([C])[C]1;195.1384:[C]1[C][C][C]([C])[C]([C])C1([C])[C]OC([C])=O;199.1472:[C]1[C]C(=[C]C2=[C][C][C]C([C])([C][C])[C]12)[C][C];203.1431:[C]1[C]=[C][C]([C])C2([C])[C][C][C]C([C])([C][O])[C]12;213.1642:[C]1[C][C]=[C]C2=[C][C][C]3[C]([C])[C][C][C]C3([C])[C]12;245.1548:[C]1[C]=[C][C]C2([C])[C][C][C]C([C])([C]OC([C][C])=O)[C]12;246.1567:[C]1[C]=[C][C]C2([C])[C][C][C]C([C])([C]OC([C][C])=O)[C]12;257.1534:[C]1[C]=C([C])[C]C2([C])[C][C][C]C([C])([C]OC([C][C])=O)[C]12;271.1695:[C]1[C][C]=[C]C2=[C][C][C]3C([C])([C][C][C]C3([C])[C]12)[C]O[C]=O;285.185:[C]1[C][C]=[C]C2=[C][C][C]3C([C])([C][C][C]C3([C])[C]12)[C]OC([C])=O;293.1862:[C]1[C]=[C][C]C2([C])[C][C][C]C([C])([C]OC([C][C]C(=O)[O])=O)[C]12;297.1854:[C]1[C][C]=[C]C2=[C][C][C]3C([C])([C][C][C]C3([C])[C]12)[C]OC([C][C])=O;312.2042:[C]1[C]C(=[C]C2=[C][C][C]3C([C])([C][C][C]C3([C])[C]12)[C]OC([C])=O)[C][C];317.2258:[C]([C])[C]1C(=[C][C][C]2C([C])([C][C][C]C12[C])[C]OC([C][C][C]=O)=O)[C];318.2306:[C]([C])[C]1C(=[C][C][C]2C([C])([C][C][C]C12[C])[C]OC([C][C][C]=O)=O)[C];325.254:[C]1[C]C(=[C]C2=[C][C][C]3C([C])([C][C][C]C3([C])[C]12)[C]O[C][C][C])[C]([C])[C];335.236:[C]([C])[C]1C(=[C][C][C]2C([C])([C][C][C]C12[C])[C]OC([C][C]C(=O)[O])=O)[C];336.2381:[C]([C]C(=[C])[C]([C])[C])[C][C]([C])[C][C][C][C]([C])[C]OC([C][C]C(=O)[O])=O;338.258:[C]([C]C(=[C])[C]([C])[C])[C][C]([C])[C][C][C][C]([C])[C]OC([C][C]C(=O)[O])=O;353.2472:[C]1[C]C(=[C]C2=[C][C][C]3C([C])([C][C][C]C3([C])[C]12)[C]OC([C][C][C])=O)[C]([C])[C];354.2513:[C]1[C]C(=[C]C2=[C][C][C]3C([C])([C][C][C]C3([C])[C]12)[C]OC([C][C][C])=O)[C]([C])[C];355.2617:[C]1[C]C(=[C]C2=[C][C][C]3C([C])([C][C][C]C3([C])[C]12)[C]OC([C][C][C])=O)[C]([C])[C];356.2691:[C]1[C]C(=[C]C2=[C][C][C]3C([C])([C][C][C]C3([C])[C]12)[C]O[C][C][C][C]=O)[C]([C])[C];371.2577:[C]1[C]C(=[C]C2=[C][C][C]3C([C])([C][C][C]C3([C])[C]12)[C]OC([C][C][C]=O)=O)[C]([C])[C];372.2629:[C]1[C]C(=[C]C2=[C][C][C]3C([C])([C][C][C]C3([C])[C]12)[C]OC([C][C][C]=O)=O)[C]([C])[C] 388.261359632 CNP0357708 C24H36O4 81.0703:[C6H10-H]+;83.0481:[C5H9O-2H]+;85.065:[C5H9O]+;89.0595:[C4H6O2+2H]+H+;91.0537:[C7H7]+;93.0701:[C7H7+H]+H+;95.0855:[C7H12-H]+;96.0881:[C7H12]+;105.0695:[C8H9]+;107.085:[C8H11]+;109.1012:[C8H13]+;117.0691:[C9H11-2H]+;119.0854:[C9H11]+;121.101:[C9H13]+;131.0858:[C10H13-2H]+;132.09:[C10H13-H]+;133.1015:[C10H14-H]+;135.1178:[C10H14]+H+;143.0848:[C11H13-2H]+;145.1012:[C11H13]+;146.1032:[C11H13]+H+;147.1172:[C11H16-H]+;157.1019:[C12H15-2H]+;158.104:[C12H15-H]+;159.1157:[C12H15]+;160.1204:[C12H15]+H+;161.1328:[C12H17]+;165.1261:[C11H18O-H]+;171.1157:[C13H17-2H]+;173.1319:[C13H17]+;174.1337:[C13H17]+H+;175.1507:[C13H19]+;185.1314:[C14H19-2H]+;187.1476:[C14H20-H]+;189.1648:[C14H20]+H+;193.1222:[C12H18O2-H]+;195.1384:[C12H19O2]+;199.1472:[C15H21-2H]+;203.1431:[C14H21O-2H]+;213.1642:[C16H22-H]+;245.1548:[C16H22O2-H]+;246.1567:[C16H22O2]+;257.1534:[C17H23O2-2H]+;271.1695:[C18H24O2-H]+;285.185:[C19H26O2-H]+;293.1862:[C17H24O4]+H+;297.1854:[C20H27O2-2H]+;312.2042:[C21H30O2-2H]+;317.2258:[C20H27O3+H]+H+;318.2306:[C20H27O3+2H]+H+;325.254:[C23H35O-2H]+;335.236:[C20H29O4+H]+H+;336.2381:[C20H32O4]+;338.258:[C20H32O4+H]+H+;353.2472:[C24H34O2-H]+;354.2513:[C24H34O2]+;355.2617:[C24H34O2]+H+;356.2691:[C24H35O2]+H+;371.2577:[C24H34O3]+H+;372.2629:[C24H34O3+H]+H+ UHFFFAOYSA RIFYLCBUWKHEER 915.8396349959936 81.0703_105.5;83.0481_26.1;85.065_34.4;89.0595_28.9;91.0537_61.1;93.0701_88.8;95.0855_188.7;96.0881_45.5;105.0695_116.6;107.085_43.3;109.1012_83.3;117.0691_26.6;119.0854_105.5;121.101_32.7;131.0858_138.8;132.09_32.2;133.1015_88.8;135.1178_61.1;143.0848_105.5;145.1012_116.6;146.1032_22.2;147.1172_111.0;157.1019_94.4;158.104_22.8;159.1157_88.8;160.1204_22.8;161.1328_44.4;165.1261_22.8;171.1157_26.6;173.1319_52.2;174.1337_25.5;175.1507_27.2;185.1314_53.3;187.1476_25.5;189.1648_24.4;193.1222_122.1;195.1384_24.4;199.1472_47.2;203.1431_27.8;213.1642_30.0;245.1548_188.7;246.1567_61.1;257.1534_25.0;271.1695_166.5;285.185_28.3;293.1862_40.5;297.1854_54.9;312.2042_23.3;317.2258_105.5;318.2306_31.1;325.254_30.0;335.236_505.1;336.2381_127.7;338.258_22.8;353.2472_999.0;354.2513_210.9;355.2617_172.1;356.2691_53.3;371.2577_444.0;372.2629_66.6 60 105 873 873_CNP0357708 0.875683316074302 0.773032259729861 InChI=1S/C24H36O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h12,14,17-20,22,26H,4-11,13H2,1-3H3,(H,27,28) 1044.0;708.0;808.0;896.0;1539.0;1244.0;1144.0;1044.0;1044.0;1539.0;1244.0;696.0;1044.0;796.0;1244.0;696.0;1056.0;1244.0;1156.0;1044.0;1392.0;1056.0;1244.0;1044.0;1056.0;1244.0;1156.0;1244.0;696.0;796.0;1492.0;1492.0;1256.0;1156.0;1056.0;1156.0;1244.0;796.0;696.0;1244.0;796.0;1244.0;1392.0;896.0;1044.0;1044.0;708.0;1392.0;1492.0;720.0;820.0;920.0;1103.0;360.0;460.0 2 81.0703:[C]1[C][C][C]([C])[C]1;83.0481:[C]([C][C][C])[C]=O;85.065:[C]([C][C][C])[C]=O;89.0595:[C]([C][C])C(=O)[O];91.0537:[C]1[C][C][C]=[C][C]1[C];93.0701:[C]1[C][C]C([C])([C])[C]1;95.0496:[C]1[C]C([C]=[C][C]1)=O;95.0855:[C]1[C][C]C([C])([C])[C]1;96.0881:[C]1[C][C]C([C])([C])[C]1;105.0695:[C]1[C][C][C]=C([C])[C]1[C];107.085:[C]1[C][C]([C][C])[C]([C])[C]1;109.0653:[C]1[C]C([C]=[C][C]1[C])=O;109.1012:[C]1[C][C]([C][C])[C]([C])[C]1;121.0637:[C]1[C]C([C]=C([C])[C]1[C])=O;121.101:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;123.0805:[C]1[C]C([C]=C([C])[C]1[C])=O;125.0959:[C][C][C][C]([C])[C][C][C]=O;133.1015:[C]1[C][C]C2([C])[C][C][C][C][C]12;135.0804:[C]1[C]C([C]=C([C][C])[C]1[C])=O;135.1178:[C]1[C][C]C2([C])[C][C][C][C][C]12;149.0953:[C]1[C]C([C]=C([C])C1([C])[C][C])=O;161.0945:[C]1[C]C([C]=C2[C][C][C][C]C12[C])=O;161.1328:[C]1[C][C]([C][C])C2([C])[C][C][C][C][C]12;165.1261:[C]1[C][C]C2([C])[C][C][C][C]([C]12)[C][O];175.1124:[C]1[C]C([C]=C2[C][C][C][C]([C])C12[C])=O;175.1507:[C]1[C][C]([C]([C])[C])C2([C])[C][C][C][C][C]12;177.1283:[C]1[C][C]([C]([C])[C][C][C]=O)C([C])([C])[C]1;189.1648:[C]1[C][C]([C]([C])[C][C])C2([C])[C][C][C][C][C]12;193.1222:[C]1[C]C([C]=C2[C][C]([C][C]([C])C12[C])[O])=O;195.1384:[C]1[C][C]([C]([C])[C][C]C(=O)[O])C([C])([C])[C]1;203.1431:[C]1[C][C]2[C]([C][C]1[C])[C]([C]C(=[C])C2([C])[C])[O];211.1456:[C]([C][C][C]([C])[C][C]C(=O)[O])[C][C][C]([C])[O];215.1438:[C]1[C][C]([C]([C])[C][C][C]=O)C2([C])[C][C][C][C][C]12;227.1425:[C]1[C]C([C]=C2[C][C][C]3[C][C]([C])[C][C][C]3C12[C])=O;229.1612:[C]1[C]C([C]=C2[C][C][C]3[C][C]([C])[C][C][C]3C12[C])=O;241.1589:[C]1[C]C([C]=C2[C][C][C]3[C]([C])[C]([C])[C][C][C]3C12[C])=O;243.1374:[C]1[C]C([C]=C2[C][C]([C]3[C]([C])[C]([C])[C][C][C]3[C]12)[O])=O;245.1548:[C]1[C]C([C]=C2[C][C]([C]3[C][C]([C])[C][C][C]3C12[C])[O])=O;246.1567:[C]1[C]C([C]=C2[C][C]([C]3[C][C]([C])[C][C][C]3C12[C])[O])=O;257.1534:[C]1[C][C][C]([C])[C]1[C]2[C]C3([C])[C][C]C([C]=C3[C][C]2[O])=O;271.1695:[C]1[C][C]C2([C])[C][C][C]3[C]([C]12)[C]([C]C4=[C]C([C][C][C]43)=O)[O];285.185:[C]1[C][C]([C][C])C2([C])[C][C][C]3[C]([C]12)[C]([C]C(=[C][C]=O)[C]3[C])[O];293.1862:[C]1[C][C]([C]([C])[C][C]C(=O)[O])[C]([C])[C]1[C][C]([C][C]=[C][C]=O)[O];312.2042:[C]1[C][C]([C][C])C2([C])[C][C][C]3[C]([C]12)[C]([C]C4=[C]C([C][C]C43[C])=O)[O];317.2258:[C]1[C][C]([C][C][C]C(=O)[O])C2([C])[C][C][C]3[C]([C]12)[C]([C]C(=[C])[C]3[C])[O];318.2306:[C]1[C][C]([C][C][C]C(=O)[O])C2([C])[C][C][C]3[C]([C]12)[C]([C]C(=[C])[C]3[C])[O];325.254:[C]1[C][C]([C]([C])[C][C])C2([C])[C][C][C]3[C]([C]12)[C][C]C4=[C]C([C][C]C43[C])=O;335.236:[C]1[C][C]([C]([C])[C][C]C(=O)[O])C([C])([C][C])[C]1[C][C]([C][C]=[C]C([C])=O)[O];336.2381:[C]1[C][C]([C]([C])[C][C]C(=O)[O])C([C])([C][C])[C]1[C][C]([C][C]=[C]C([C])=O)[O];353.2472:[C]1[C][C]([C]([C])[C][C][C]=O)C2([C])[C][C][C]3[C]([C]12)[C][C]C4=[C]C([C][C]C43[C])=O;354.2513:[C]1[C][C]([C]([C])[C][C][C]=O)C2([C])[C][C][C]3[C]([C]12)[C][C]C4=[C]C([C][C]C43[C])=O;355.2617:[C]1[C][C]([C]([C])[C][C][C]=O)C2([C])[C][C][C]3[C]([C]12)[C][C]C4=[C]C([C][C]C43[C])=O;356.2691:[C]1[C][C]([C]([C])[C][C][C][O])C2([C])[C][C][C]3[C]([C]12)[C][C]C4=[C]C([C][C]C43[C])=O;371.2577:[C]1[C][C]([C]([C])[C][C]C(=O)[O])C2([C])[C][C][C]3[C]([C]12)[C][C]C4=[C]C([C][C]C43[C])=O;372.2629:[C]1[C][C]([C]([C])[C][C]C(=O)[O])C2([C])[C][C][C]3[C]([C]12)[C][C]C4=[C]C([C][C]C43[C])=O 388.261359632 CNP0248566 C24H36O4 81.0703:[C6H9]+;83.0481:[C5H7O]+;85.065:[C5H7O+H]+H+;89.0595:[C4H6O2+2H]+H+;91.0537:[C7H8-H]+;93.0701:[C7H11-2H]+;95.0496:[C6H5O+H]+H+;95.0855:[C7H11]+;96.0881:[C7H11]+H+;105.0695:[C8H10-H]+;107.085:[C8H13-2H]+;109.0653:[C7H8O]+H+;109.1012:[C8H13]+;121.0637:[C8H10O-H]+;121.101:[C9H15-2H]+;123.0805:[C8H10O]+H+;125.0959:[C8H12O]+H+;133.1015:[C10H15-2H]+;135.0804:[C9H9O+H]+H+;135.1178:[C10H15]+;149.0953:[C10H13O]+;161.0945:[C11H12O]+H+;161.1328:[C12H19-2H]+;165.1261:[C11H17O]+;175.1124:[C12H14O]+H+;175.1507:[C13H21-2H]+;177.1283:[C12H18O-H]+;189.1648:[C14H23-2H]+;193.1222:[C12H16O2]+H+;195.1384:[C12H20O2-H]+;203.1431:[C14H20O-H]+;211.1456:[C12H20O3-H]+;215.1438:[C15H21O-2H]+;227.1425:[C16H20O-H]+;229.1612:[C16H20O]+H+;241.1589:[C17H22O-H]+;243.1374:[C16H21O2-2H]+;245.1548:[C16H22O2-H]+;246.1567:[C16H22O2]+;257.1534:[C17H23O2-2H]+;271.1695:[C18H24O2-H]+;285.185:[C19H27O2-2H]+;293.1862:[C17H24O4]+H+;312.2042:[C21H30O2-2H]+;317.2258:[C20H29O3]+;318.2306:[C20H29O3]+H+;325.254:[C23H32O]+H+;335.236:[C20H30O4]+H+;336.2381:[C20H30O4+H]+H+;353.2472:[C24H32O2]+H+;354.2513:[C24H32O2+H]+H+;355.2617:[C24H32O2+2H]+H+;356.2691:[C24H35O2]+H+;371.2577:[C24H34O3]+H+;372.2629:[C24H34O3+H]+H+ UHFFFAOYSA CFLVYJJIZHNITM 913.6184590942264 81.0703_105.5;83.0481_26.1;85.065_34.4;89.0595_28.9;91.0537_61.1;93.0701_88.8;95.0496_27.8;95.0855_188.7;96.0881_45.5;105.0695_116.6;107.085_43.3;109.0653_34.4;109.1012_83.3;121.0637_27.8;121.101_32.7;123.0805_46.6;125.0959_47.7;133.1015_88.8;135.0804_25.5;135.1178_61.1;149.0953_48.3;161.0945_26.6;161.1328_44.4;165.1261_22.8;175.1124_53.3;175.1507_27.2;177.1283_36.6;189.1648_24.4;193.1222_122.1;195.1384_24.4;203.1431_27.8;211.1456_46.6;215.1438_23.9;227.1425_54.9;229.1612_28.9;241.1589_55.5;243.1374_36.6;245.1548_188.7;246.1567_61.1;257.1534_25.0;271.1695_166.5;285.185_28.3;293.1862_40.5;312.2042_23.3;317.2258_105.5;318.2306_31.1;325.254_30.0;335.236_505.1;336.2381_127.7;353.2472_999.0;354.2513_210.9;355.2617_172.1;356.2691_53.3;371.2577_444.0;372.2629_66.6 55 105 873 873_CNP0248566 0.9779926728974185 0.7681478304682097 InChI=1S/C24H36O4/c1-15(2)20(25)28-14-24(21(26)27)10-5-9-22(4)18-7-6-17-13-23(18,12-16(17)3)11-8-19(22)24/h15,17-19H,3,5-14H2,1-2,4H3,(H,26,27) 1392.0;1291.0;1091.0;460.0;1492.0;1392.0;1392.0;1392.0;1408.0;1308.0;1392.0;796.0;696.0;1256.0;796.0;696.0;1492.0;796.0;1539.0;1492.0;1392.0;1392.0;1244.0;1044.0;1044.0;1144.0;1244.0;796.0;696.0;1144.0;1044.0;1244.0;1244.0;1244.0;1044.0;1044.0;1244.0;796.0;808.0;1392.0;896.0;1244.0;360.0;360.0;1291.0;1144.0;1244.0;1492.0;1203.0;1103.0;1103.0;1203.0;360.0;460.0 2 81.0703:C(=[C])([C])[C]([C])[C];83.0481:[C]([C])([C])[C]O[C];85.065:[C]([C])([C])[C]O[C];89.0595:[C]([C])([C])C(=O)[O];91.0537:C1(=[C])[C][C]([C][C]1)[C];93.0701:C1(=[C])[C][C][C][C]1[C];95.0855:[C][C][C]([C])C(=[C])[C];96.0881:[C]([C][C])[C]([C])[C][C];105.0695:[C]1[C][C]2[C][C]([C][C]2)[C]1;107.085:[C]1[C][C]2[C][C]([C][C]2)[C]1;109.1012:[C]([C][C]([C])C(=[C])[C])[C];119.0854:[C]1[C][C]2[C][C]([C]C2=[C])[C]1;121.101:[C]1[C][C]2[C][C]([C]C2=[C])[C]1;132.09:[C][C][C][C]([C][O])C(=O)[O];133.1015:[C]1[C][C]2[C]C([C])([C]C2=[C])[C]1;135.1178:[C]1[C][C]2[C]C([C])([C]C2=[C])[C]1;146.1032:C1(=[C])[C][C]([C][C]1[C])[C]([C])[C][C];147.1172:[C]1[C][C]2[C]C([C][C])([C]C2=[C])[C]1;158.104:[C]([C])([C])[C]O[C][C]([C])C(=O)[O];159.1157:[C]1[C][C][C]([C])[C]C12[C]C(=[C])[C][C]2;160.1204:[C]1[C][C][C]([C])[C]C12[C]C(=[C])[C][C]2;161.1328:C1(=[C])[C][C]([C][C]1[C])[C]([C])[C]([C])[C];171.1157:[C]1[C][C]2[C]C3([C][C][C][C][C]13)[C]C2=[C];173.1319:[C]1[C][C]2[C]C3([C][C][C][C][C]13)[C]C2=[C];174.1337:[C]1[C][C]2[C]C3([C][C][C][C][C]13)[C]C2=[C];175.1507:[C]1[C][C]2[C]C3([C][C][C][C][C]13)[C]C2=[C];185.1314:[C]1[C][C]2[C]C3([C][C][C][C]([C])[C]13)[C]C2=[C];187.1476:[C]1[C][C]2[C]C3([C][C][C][C]([C])[C]13)[C]C2=[C];189.1648:[C]1[C][C]2[C]C3([C][C][C][C]([C])[C]13)[C]C2=[C];193.1222:[C]1[C][C][C]([C]OC([C]([C])[C])=O)[C][C]1[C];195.1384:[C]1[C][C][C]([C]OC([C]([C])[C])=O)[C][C]1[C];199.1472:[C]1[C][C]2[C]C3([C][C][C][C]([C][C])[C]13)[C]C2=[C];213.1642:[C]1[C][C]2[C]C3([C][C][C][C]([C][C][C])[C]13)[C]C2=[C];243.1374:[C]1[C][C]2[C]C3([C][C][C]([C]([C])[C]13)[C]C(=O)[O])[C]C2=[C];245.1548:[C]1[C][C]2[C]C3([C][C][C]([C]([C])[C]13)[C]C(=O)[O])[C]C2=[C];246.1567:[C]1[C][C]2[C]C3([C][C][C]([C]([C])[C]13)[C]C(=O)[O])[C]C2=[C];257.1534:[C]1[C][C]2[C]C3([C][C][C](C([C])([C])[C]13)[C]C(=O)[O])[C]C2=[C];271.1695:[C]1[C][C]2[C]C3([C][C][C]4[C]([C][C][C][C]4C(=O)[O])[C]13)[C]C2=[C];285.185:[C]1[C][C]2[C]C3([C][C][C]4[C]([C][C][C]C4([C])C(=O)[O])[C]13)[C]C2=[C];293.1862:[C]1[C][C]C([C]OC([C]([C])[C])=O)([C]2[C][C][C][C]C12[C])C(=O)[O];297.1854:[C]1[C][C]2[C]C3([C][C][C]4C([C])([C][C][C][C]4[C]O[C]=O)[C]13)[C]C2=[C];312.2042:[C]1[C][C]2[C]C3([C][C][C](C([C])([C])[C]13)[C][C]OC([C]([C])[C])=O)[C]C2=[C];317.2258:[C]1[C][C]2[C]C3([C][C][C]4C([C])([C][C][C]C4([C][O])C(=O)[O])[C]13)[C]C2=[C];318.2306:[C]1[C][C]2[C]C3([C][C][C]4C([C])([C][C][C]C4([C][O])C(=O)[O])[C]13)[C]C2=[C];325.254:[C]1[C][C]2[C]C3([C][C][C]4C([C])([C][C][C][C]4[C]O[C][C]([C])[C])[C]13)[C]C2=[C];335.236:[C]1[C][C][C][C]2[C][C][C]3C([C])([C][C][C]C3([C]OC([C][C])=O)C(=O)[O])[C]12;336.2381:[C]1[C][C][C][C]2[C][C][C]3C([C])([C][C][C]C3([C]OC([C][C])=O)C(=O)[O])[C]12;338.258:[C]([C][C][C])[C]C1([C])[C][C][C]C([C]OC([C]([C])[C])=O)([C]1[C][C])C(=O)[O];353.2472:[C]1[C][C]2[C]C3([C][C][C]4C([C])([C][C][C]C4([C]O[C][C]([C])[C])[C]=O)[C]13)[C]C2=[C];354.2513:[C]1[C][C]2[C]C3([C][C][C]4C([C])([C][C][C]C4([C]O[C][C]([C])[C])[C]=O)[C]13)[C]C2=[C];355.2617:[C]1[C][C]2[C]C3([C][C][C]4C([C])([C][C][C]C4([C]O[C][C]([C])[C])[C]=O)[C]13)[C]C2=[C];356.2691:[C]1[C][C]2[C]C3([C][C][C]4C([C])([C][C][C]C4([C]O[C][C]([C])[C])[C]=O)[C]13)[C]C2=[C];371.2577:[C]1[C][C]2[C]C3([C][C][C]4C([C])([C][C][C]C4([C]OC([C]([C])[C])=O)[C]=O)[C]13)[C]C2=[C];372.2629:[C]1[C][C]2[C]C3([C][C][C]4C([C])([C][C][C]C4([C]OC([C]([C])[C])=O)[C]=O)[C]13)[C]C2=[C] 388.261359632 CNP0238246 C24H36O4 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388.261359632 CNP0345957 C24H36O4 81.0703:[C6H8]+H+;83.0481:[C5H7O]+;85.065:[C5H7O+H]+H+;89.0595:[C4H7O2+H]+H+;91.0537:[C7H9-2H]+;93.0701:[C7H9]+;95.0496:[C6H8O-H]+;95.0855:[C7H10]+H+;96.0881:[C7H12]+;105.0695:[C8H10-H]+;107.085:[C8H10]+H+;109.0653:[C7H9O]+;109.1012:[C8H10+2H]+H+;119.0854:[C9H12-H]+;121.0637:[C8H11O-2H]+;121.101:[C9H12]+H+;123.0805:[C8H12O-H]+;125.0959:[C8H12O]+H+;132.09:[C10H14-2H]+;133.1015:[C10H14-H]+;135.0804:[C9H12O-H]+;135.1178:[C10H14]+H+;145.1012:[C11H14-H]+;146.1032:[C11H14]+;147.0794:[C10H13O-2H]+;147.1172:[C11H14]+H+;149.0953:[C10H13O]+;158.104:[C8H12O3+H]+H+;159.1157:[C12H16-H]+;160.1204:[C12H16]+;161.0945:[C11H15O-2H]+;161.1328:[C12H16]+H+;165.1261:[C11H16O]+H+;173.1319:[C13H18-H]+;174.1337:[C13H18]+;175.1124:[C12H17O-2H]+;175.1507:[C13H18]+H+;177.1283:[C12H18O-H]+;187.1476:[C14H20-H]+;189.1648:[C14H20]+H+;193.1222:[C12H16O2]+H+;195.1384:[C12H18O2]+H+;201.1263:[C14H19O-2H]+;203.1431:[C14H20O-H]+;211.1456:[C12H18O3]+H+;213.1642:[C16H22-H]+;215.1438:[C15H21O-2H]+;229.1612:[C16H23O-2H]+;241.1589:[C17H22O-H]+;246.1567:[C16H24O2-2H]+;257.1534:[C17H22O2-H]+;271.1695:[C18H25O2-2H]+;285.185:[C19H27O2-2H]+;293.1862:[C17H24O4]+H+;297.1854:[C20H27O2-2H]+;311.1992:[C21H29O2-2H]+;312.2042:[C21H29O2-H]+;317.2258:[C20H28O3]+H+;318.2306:[C20H28O3+H]+H+;335.236:[C20H30O4]+H+;336.2381:[C20H31O4]+H+;338.258:[C20H32O4+H]+H+;353.2472:[C24H34O2-H]+;354.2513:[C24H34O2]+;355.2617:[C24H35O2]+;356.2691:[C24H35O2]+H+;371.2577:[C24H34O3]+H+;372.2629:[C24H34O3+H]+H+ UHFFFAOYSA XEFQRGKUCOMYSC 906.502459536634 81.0703_105.5;83.0481_26.1;85.065_34.4;89.0595_28.9;91.0537_61.1;93.0701_88.8;95.0496_27.8;95.0855_188.7;96.0881_45.5;105.0695_116.6;107.085_43.3;109.0653_34.4;109.1012_83.3;119.0854_105.5;121.0637_27.8;121.101_32.7;123.0805_46.6;125.0959_47.7;132.09_32.2;133.1015_88.8;135.0804_25.5;135.1178_61.1;145.1012_116.6;146.1032_22.2;147.0794_72.2;147.1172_111.0;149.0953_48.3;158.104_22.8;159.1157_88.8;160.1204_22.8;161.0945_26.6;161.1328_44.4;165.1261_22.8;173.1319_52.2;174.1337_25.5;175.1124_53.3;175.1507_27.2;177.1283_36.6;187.1476_25.5;189.1648_24.4;193.1222_122.1;195.1384_24.4;201.1263_38.3;203.1431_27.8;211.1456_46.6;213.1642_30.0;215.1438_23.9;229.1612_28.9;241.1589_55.5;246.1567_61.1;257.1534_25.0;271.1695_166.5;285.185_28.3;293.1862_40.5;297.1854_54.9;311.1992_55.5;312.2042_23.3;317.2258_105.5;318.2306_31.1;335.236_505.1;336.2381_127.7;338.258_22.8;353.2472_999.0;354.2513_210.9;355.2617_172.1;356.2691_53.3;371.2577_444.0;372.2629_66.6 68 105 873 873_CNP0345957 0.8731079475206797 0.7623049084231236 InChI=1S/C22H33N3O3/c1-28-10-9-21(26)23-19-7-8-20-18-11-17(14-25(20)22(19)27)13-24(15-18)12-16-5-3-2-4-6-16/h7-8,16-18H,2-6,9-15H2,1H3,(H,23,26)/p+1 1201.0;613.0;865.0;405.0;405.0;1060.0;1520.0;1222.0;1422.0;696.0;796.0;958.0;960.0;1060.0;1017.0;1001.0;1101.0;1001.0;958.0;1044.0;1770.0;1244.0;1613.0;1613.0;1306.0;1449.0;1406.0;1306.0;1306.0;1813.0;1449.0;1813.0;1449.0;1306.0;1406.0;1813.0;1158.0;1001.0;1101.0;1409.0;1934.0;1001.0;958.0;305.0;405.0;708.0;708.0;1201.0;1349.0;1363.0;1306.0;1406.0;1303.0;1203.0;1103.0;1103.0;360.0;460.0 2 81.0703:[C]([C])[C]([C][C])[C];89.0595:[C]([C][C][O])O[C];91.0537:[C]([C]C(=[N+])[O])[O];96.0881:[C]1[C][C][C][C]([C]1)[C];105.0695:[C]([C]C(=[N+])[O])O[C];117.0691:[C]([C]C(=[N+][c])[O])O[C];121.0637:[c][c][c][N+]=[C][C][C]O[C];123.0805:[C]12[C][C]([C][N][C]1)[c]n[C]2;125.0959:[C]12[C][C]([C][N][C]1)[c]n[C]2;129.0695:[C]([C]C(=[N+][c][c])[O])O[C];130.0765:[C]([C]C(=[N+][c][c])[O])O[C];135.0804:[C]12[C][C]([C][N][C]1)c([c])n[C]2;142.0772:[c][c][c][N+]=C([C][C]O[C])[O];143.0848:[c][c][c][N+]=C([C][C]O[C])[O];145.0657:[C]([C]C(=[N+][c]c=O)[O])O[C];147.0794:[c]1[c][c]c(n2[C][C][C][C]c12)=O;149.0228:[c]1[c]c(c(n[c]1)=O)[N+]=C([C])[O];149.0953:[C]12[C][C]([C]N([C])[C]1)c([c])n[C]2;161.0945:[c]1[c][c]c(n2[C][C][C][C]([C])c12)=O;165.0708:[c]1[c]c(c(n([C])[c]1)=O)[N+]=C([C])[O];165.1261:[c]([c])c1[C]([C][C]([C])[C]n1c=O)[C];167.0851:[c]1[c]c(c(n([C])[c]1)=O)[N+]=C([C])[O];175.1124:[c]([c])c1[C]2[C][C]([C]N([C][C])[C]2)[C]n1;177.1283:[C]([C])[C][C]N1[C][C]2[C][C]([C]1)[c]n[C]2;181.1013:[c]([c][c][N+]=C([C][C]O[C])[O])[c][C][C];183.1167:[c]([c][c][N+]=C([C][C]O[C])[O])[c]n[C];193.1222:[C]1[C][C][C][C]([C]1)[C][N][C][C][C]nc=O;195.1169:[c]([c][c][N+]=C([C][C]O[C])[O])[c][C]([C])[C];195.1384:[C]1[C][C][C][C]([C]1)[C][N][C][C][C]nc=O;201.1263:[C]([C])[C][C]N1[C][C]2[C][C]([C]1)c([c][c])n[C]2;203.1431:[C]([C])[C]([C])[C]N1[C][C]2[C][C]([C]1)c([c])n[C]2;215.1438:[C]([C])[C]([C])[C]N1[C][C]2[C][C]([C]1)c([c][c])n[C]2;223.1485:[c]([c][c][N+]=C([C][C]O[C])[O])c1[C][C][C][C]n1;225.1286:[C]([C]C(=[N+]c([c])c(n[C][C]([C])[C])=O)[O])O[C];227.1425:[C]([C]C(=[N+]c([c])c(n[C][C]([C])[C])=O)[O])O[C];229.1612:[C]([C])[C]([C][C])[C]N1[C][C]2[C][C]([C]1)c([c][c])n[C]2;235.1466:[c]1[c]c(c(n2[C][C]([C][C]([C])c12)[C])=O)[N+]=C([C])[O];243.1374:[C]([C])[C][C]N1[C][C]2[C][C]([C]1)c3[c][c][c]c(n3[C]2)=O;245.1548:[C]([C])[C][C]N1[C][C]2[C][C]([C]1)c3[c][c][c]c(n3[C]2)=O;246.1567:[c]1[c]c(c(n2[C][C]3[C][C]([C]N([C][C][C])[C]3)c12)=O)[N+];253.1588:[C]([C]C(=[N+][c]c(n1[C][C]([C][C]([C])[c]1)[C])=O)[O])O[C];257.1534:[C]([C])[C]([C])[C]N1[C][C]2[C][C]([C]1)c3[c][c][c]c(n3[C]2)=O;271.1695:[C]1[C][C][C][C]([C]1)[C][N][C][C]2[C][C][C]n3c2[c][c][c]c3=O;285.185:[C]1[C][C][C][C]([C]1)[C]N2[C][C]3[C][C]([C]2)c4[c][c][c]c(n4[C]3)=O;293.1862:[c]1[c]c(c(n2[C][C]3[C][C]([C][N][C]3)c12)=O)[N+]=C([C][C]O[C])[O];311.1992:[C]1[C][C][C][C]([C]1)[C]N2[C][C]3[C][C]([C]2)c4[c][c]c(c(n4[C]3)=O)[N+]=[C];312.2042:[C]1[C][C][C][C]([C]1)[C]N2[C][C]3[C][C]([C]2)c4[c][c]c(c(n4[C]3)=O)[N+]=[C];318.2306:[C]1[C][C][C][C]([C]1)[C][N][C][C]2[C][C][C]n3c2[c][c]c(c3=O)[N+]=[C][O];319.2428:[C]1[C][C][C][C]([C]1)[C]N([C])[C][C]([C])[c][c][c][c][N+]=C([C][C]O[C])[O];335.236:[C]1[C][C][C][C]([C]1)[C][N][C][C]([C])[c][c][c]c(c=O)[N+]=C([C][C]O[C])[O];336.2381:[C]1[C][C][C][C]([C]1)[C][N][C][C]([C])[C]nc(c([c])[N+]=C([C][C]O[C])[O])=O;338.258:[C]1[C][C][C][C]([C]1)[C][N][C][C]([C])[C]nc(c([c])[N+]=C([C][C]O[C])[O])=O;353.2472:[C]1[C][C][C][C]([C]1)[C]N2[C][C]3[C][C]([C]2)c4[c][c]c([c]n4[C]3)[N+]=[C][C][C]O[C];354.2513:[C]1[C][C][C][C]([C]1)[C]N2[C][C]3[C][C]([C]2)c4[c][c]c([c]n4[C]3)[N+]=[C][C][C]O[C];355.2617:[C]1[C][C][C][C]([C]1)[C]N2[C][C]3[C][C]([C]2)c4[c][c]c([c]n4[C]3)[N+]=[C][C][C]O[C];356.2691:[C]1[C][C][C][C]([C]1)[C]N2[C][C]3[C][C]([C]2)c4[c][c]c([c]n4[C]3)[N+]=[C][C][C]O[C];371.2577:[C]1[C][C][C][C]([C]1)[C]N2[C][C]3[C][C]([C]2)c4[c][c]c(c(n4[C]3)=O)[N+]=[C][C][C]O[C];372.2629:[C]1[C][C][C][C]([C]1)[C]N2[C][C]3[C][C]([C]2)c4[c][c]c(c(n4[C]3)=O)[N+]=[C][C][C]O[C] 388.25946836809 CNP0036894 C22H34N3O3+ 81.0703:[C6H11-2H]+;89.0595:[C4H8O2]+H+;91.0537:[C3H6NO2+2H]+H+;96.0881:[C7H13-H]+;105.0695:[C4H9NO2+H]+H+;117.0691:[C5H9NO2+H]+H+;121.0637:[C7H9NO-2H]+;123.0805:[C7H10N2]+H+;125.0959:[C7H10N2+2H]+H+;129.0695:[C6H10NO2]+H+;130.0765:[C6H10NO2+H]+H+;135.0804:[C8H11N2]+;142.0772:[C7H11NO2]+H+;143.0848:[C7H11NO2+H]+H+;145.0657:[C6H9NO3+H]+H+;147.0794:[C9H8NO]+H+;149.0228:[C7H6N2O2-H]+;149.0953:[C9H13N2]+;161.0945:[C10H10NO]+H+;165.0708:[C8H8N2O2]+H+;165.1261:[C10H12NO+2H]+H+;167.0851:[C8H8N2O2+2H]+H+;175.1124:[C11H15N2]+;177.1283:[C11H17N2]+;181.1013:[C10H14NO2]+H+;183.1167:[C9H13N2O2+H]+H+;193.1222:[C11H18N2O-H]+;195.1169:[C11H16NO2]+H+;195.1384:[C11H18N2O]+H+;201.1263:[C13H19N2-2H]+;203.1431:[C13H20N2-H]+;215.1438:[C14H21N2-2H]+;223.1485:[C12H17N2O2+H]+H+;225.1286:[C11H17N2O3]+;227.1425:[C11H17N2O3+H]+H+;229.1612:[C15H23N2-2H]+;235.1466:[C13H16N2O2+2H]+H+;243.1374:[C15H19N2O]+;245.1548:[C15H19N2O+H]+H+;246.1567:[C14H18N3O+H]+H+;253.1588:[C13H19N2O3+H]+H+;257.1534:[C16H21N2O]+;271.1695:[C17H23N2O]+;285.185:[C18H25N2O]+;293.1862:[C15H21N3O3+H]+H+;311.1992:[C19H25N3O]+;312.2042:[C19H25N3O]+H+;318.2306:[C18H25N3O2+2H]+H+;319.2428:[C19H31N2O2]+;335.236:[C19H29N2O3+H]+H+;336.2381:[C18H30N3O3]+;338.258:[C18H30N3O3+H]+H+;353.2472:[C22H33N3O-2H]+;354.2513:[C22H33N3O-H]+;355.2617:[C22H33N3O]+;356.2691:[C22H33N3O]+H+;371.2577:[C22H32N3O2]+H+;372.2629:[C22H32N3O2+H]+H+ UHFFFAOYSA OANVLSSMPHJTBG 900.9401962563354 81.0703_105.5;89.0595_28.9;91.0537_61.1;96.0881_45.5;105.0695_116.6;117.0691_26.6;121.0637_27.8;123.0805_46.6;125.0959_47.7;129.0695_31.1;130.0765_22.8;135.0804_25.5;142.0772_28.9;143.0848_105.5;145.0657_27.2;147.0794_72.2;149.0228_99.9;149.0953_48.3;161.0945_26.6;165.0708_31.6;165.1261_22.8;167.0851_24.4;175.1124_53.3;177.1283_36.6;181.1013_22.8;183.1167_31.6;193.1222_122.1;195.1169_27.2;195.1384_24.4;201.1263_38.3;203.1431_27.8;215.1438_23.9;223.1485_32.7;225.1286_24.4;227.1425_54.9;229.1612_28.9;235.1466_41.1;243.1374_36.6;245.1548_188.7;246.1567_61.1;253.1588_77.7;257.1534_25.0;271.1695_166.5;285.185_28.3;293.1862_40.5;311.1992_55.5;312.2042_23.3;318.2306_31.1;319.2428_45.0;335.236_505.1;336.2381_127.7;338.258_22.8;353.2472_999.0;354.2513_210.9;355.2617_172.1;356.2691_53.3;371.2577_444.0;372.2629_66.6 58 105 873 873_CNP0036894 0.823272344051897 0.7599488282842273 InChI=1S/C24H36O4/c1-19-22(26)24(2,28-23(19)27)18-12-10-8-6-4-3-5-7-9-11-13-20-14-16-21(25)17-15-20/h14-17,25-26H,3-13,18H2,1-2H3 1256.0;1056.0;1056.0;1520.0;808.0;1572.0;448.0;1256.0;896.0;808.0;1572.0;448.0;1256.0;708.0;808.0;348.0;1572.0;448.0;1056.0;908.0;808.0;708.0;708.0;808.0;348.0;1572.0;908.0;708.0;708.0;808.0;348.0;908.0;808.0;708.0;708.0;808.0;448.0;908.0;708.0;708.0;808.0;348.0;908.0;708.0;808.0;708.0;808.0;908.0;348.0;908.0;1256.0;1156.0;1044.0;1044.0;1168.0;2184.0;2184.0;2384.0;720.0;820.0;920.0;1080.0;360.0;460.0 2 81.0703:[C]([C])[C][C][C][C];83.0481:[C]([C])=C([C][C])[O];85.065:[C]([C])[C][C]([C])[O];89.0595:C([C])([C])([C][O])[O];91.0537:[c]1[c]c([C])[c][c][c]1;93.0701:[C]([C])[C]c([c])[c][c];95.0496:[c]1[c][c][c][c]c1[O];95.0855:[C]([C])[C][C][C][C][C];96.0881:[C]([C])[C][C][C][C][C];105.0695:[C]([C])c1[c][c][c][c][c]1;107.085:[C]([C])[C][C]c([c])[c][c];109.0653:[c]1[c]c([C])[c][c]c1[O];109.1012:[C]([C])[C][C][C][C][C][C];117.0691:[C]([C])[C]c1[c][c][c][c][c]1;119.0854:[C]([C])[C]c1[c][c][c][c][c]1;121.0637:[C]([C])c1[c][c]c([c][c]1)[O];121.101:[C]([C])[C][C][C]c([c])[c][c];123.0805:[C]([C])c1[c][c]c([c][c]1)[O];125.0959:[C]([C])[C][C]([C])C(=[C][C])[O];129.0695:[C]([C])[C][C]c1[c][c][c][c][c]1;130.0765:[C]([C])[C][C]c1[c][c][c][c][c]1;131.0858:[C]([C])[C][C]c1[c][c][c][c][c]1;132.09:[C]([C])[C][C]c1[c][c][c][c][c]1;133.1015:[C]([C])[C][C]c1[c][c][c][c][c]1;135.0804:[C]([C])[C]c1[c][c]c([c][c]1)[O];135.1178:[C]([C])[C][C][C][C]c([c])[c][c];143.0848:[C]([C])[C][C][C]c1[c][c][c][c][c]1;145.1012:[C]([C])[C][C][C]c1[c][c][c][c][c]1;146.1032:[C]([C])[C][C][C]c1[c][c][c][c][c]1;147.1172:[C]([C])[C][C][C]c1[c][c][c][c][c]1;149.0953:[C]([C])[C][C]c1[c][c]c([c][c]1)[O];157.1019:[C]([C])[C][C][C][C]c1[c][c][c][c][c]1;158.104:[C]([C])[C][C][C][C]c1[c][c][c][c][c]1;159.1157:[C]([C])[C][C][C][C]c1[c][c][c][c][c]1;160.1204:[C]([C])[C][C][C][C]c1[c][c][c][c][c]1;161.1328:[C]([C])[C][C][C][C]c1[c][c][c][c][c]1;165.1261:[C]([C])[C][C][C]c1[c][c]c([c][c]1)[O];171.1157:[C][C][C][C][C][C][C]c1[c][c][c][c][c]1;173.1319:[C][C][C][C][C][C][C]c1[c][c][c][c][c]1;174.1337:[C][C][C][C][C][C][C]c1[c][c][c][c][c]1;175.1507:[C][C][C][C][C][C][C]c1[c][c][c][c][c]1;177.1283:[C]([C])[C][C][C][C]c1[c][c]c([c][c]1)[O];185.1314:[C]([C][C][C][C][C][C]c1[c][c][c][c][c]1)[C];187.1476:[C]([C][C][C][C][C][C]c1[c][c][c][c][c]1)[C];189.1648:[C]([C][C][C][C][C][C]c1[c][c][c][c][c]1)[C];193.1222:[C]([C])[C][C][C][C]C1([C])[C]=C([C])C(=O)O1;195.1384:[C]([C])[C][C][C][C]C1([C])[C]=C([C])C(=O)O1;199.1472:[C]([C][C][C][C][C][C]c1[c][c][c][c][c]1)[C][C];211.1456:[C]([C])[C][C][C][C]C1([C])C(=C([C])C(=O)O1)[O];213.1642:[C]([C][C][C][C][C][C]c1[c][c][c][c][c]1)[C][C][C];311.1992:[C]([C][C][C][C][C][C]c1[c][c][c][c][c]1)[C][C][C][C][C][C]([C])O[C]=O;312.2042:[C]([C][C][C][C][C][C]c1[c][c][c][c][c]1)[C][C][C][C][C][C]([C])O[C]=O;317.2258:[C]([C][C][C][C][C][C]c1[c][c]c([c][c]1)[O])[C][C][C][C][C][C]O[C]=O;318.2306:[C]([C][C][C][C][C][C]c1[c][c]c([c][c]1)[O])[C][C][C][C][C][C]O[C]=O;325.254:[C]([C][C][C][C][C][C]c1[c][c][c][c][c]1)[C][C][C][C][C][C]([C])C(=[C][C])[O];335.236:[C]([C][C][C][C][C][C][c][c][c][c][O])[C][C][C][C][C]C([C])([C][O])O[C]=O;336.2381:[C]([C][C][C][C][C][C][c][c][c][c][O])[C][C][C][C][C]C([C])([C][O])O[C]=O;338.258:[C]([C][C][C][C][C][C][c][c][c][c][O])[C][C][C][C][C]C([C])([C][O])O[C]=O;353.2472:[C]([C][C][C][C][C][C]c1[c][c][c][c][c]1)[C][C][C][C][C]C2([C])[C]=C([C])C(=O)O2;354.2513:[C]([C][C][C][C][C][C]c1[c][c][c][c][c]1)[C][C][C][C][C]C2([C])[C]=C([C])C(=O)O2;355.2617:[C]([C][C][C][C][C][C]c1[c][c][c][c][c]1)[C][C][C][C][C]C2([C])[C]=C([C])C(=O)O2;356.2691:[C]([C][C][C][C][C][C]c1[c][c][c][c][c]1)[C][C][C][C][C][C]([C])C(=C([C])[C]=O)[O];371.2577:[C]([C][C][C][C][C][C]c1[c][c][c][c][c]1)[C][C][C][C][C]C2([C])C(=C([C])C(=O)O2)[O];372.2629:[C]([C][C][C][C][C][C]c1[c][c][c][c][c]1)[C][C][C][C][C]C2([C])C(=C([C])C(=O)O2)[O] 388.261359632 CNP0435081 C24H36O4 81.0703:[C6H11-2H]+;83.0481:[C5H7O]+;85.065:[C5H9O]+;89.0595:[C4H6O2+2H]+H+;91.0537:[C7H5+H]+H+;93.0701:[C7H9]+;95.0496:[C6H5O+H]+H+;95.0855:[C7H13-2H]+;96.0881:[C7H14-2H]+;105.0695:[C8H7+H]+H+;107.085:[C8H11]+;109.0653:[C7H7O+H]+H+;109.1012:[C8H15-2H]+;117.0691:[C9H9]+;119.0854:[C9H9+H]+H+;121.0637:[C8H9O]+;121.101:[C9H13]+;123.0805:[C8H9O+H]+H+;125.0959:[C8H13O]+;129.0695:[C10H11-2H]+;130.0765:[C10H11-H]+;131.0858:[C10H11]+;132.09:[C10H11]+H+;133.1015:[C10H11+H]+H+;135.0804:[C9H11O]+;135.1178:[C10H15]+;143.0848:[C11H13-2H]+;145.1012:[C11H13]+;146.1032:[C11H13]+H+;147.1172:[C11H13+H]+H+;149.0953:[C10H13O]+;157.1019:[C12H15-2H]+;158.104:[C12H15-H]+;159.1157:[C12H15]+;160.1204:[C12H15]+H+;161.1328:[C12H15+H]+H+;165.1261:[C11H15O+H]+H+;171.1157:[C13H17-2H]+;173.1319:[C13H17]+;174.1337:[C13H17]+H+;175.1507:[C13H17+H]+H+;177.1283:[C12H17O]+;185.1314:[C14H19-2H]+;187.1476:[C14H19]+;189.1648:[C14H19+H]+H+;193.1222:[C12H17O2]+;195.1384:[C12H17O2+H]+H+;199.1472:[C15H21-2H]+;211.1456:[C12H19O3]+;213.1642:[C16H23-2H]+;311.1992:[C21H29O2-2H]+;312.2042:[C21H29O2-H]+;317.2258:[C20H29O3]+;318.2306:[C20H29O3]+H+;325.254:[C23H34O-H]+;335.236:[C20H31O4]+;336.2381:[C20H31O4]+H+;338.258:[C20H31O4+2H]+H+;353.2472:[C24H32O2]+H+;354.2513:[C24H32O2+H]+H+;355.2617:[C24H32O2+2H]+H+;356.2691:[C24H35O2]+H+;371.2577:[C24H34O3]+H+;372.2629:[C24H34O3+H]+H+ UHFFFAOYSA VSEIDKRSJSYZRQ 898.155631603428 81.0703_105.5;83.0481_26.1;85.065_34.4;89.0595_28.9;91.0537_61.1;93.0701_88.8;95.0496_27.8;95.0855_188.7;96.0881_45.5;105.0695_116.6;107.085_43.3;109.0653_34.4;109.1012_83.3;117.0691_26.6;119.0854_105.5;121.0637_27.8;121.101_32.7;123.0805_46.6;125.0959_47.7;129.0695_31.1;130.0765_22.8;131.0858_138.8;132.09_32.2;133.1015_88.8;135.0804_25.5;135.1178_61.1;143.0848_105.5;145.1012_116.6;146.1032_22.2;147.1172_111.0;149.0953_48.3;157.1019_94.4;158.104_22.8;159.1157_88.8;160.1204_22.8;161.1328_44.4;165.1261_22.8;171.1157_26.6;173.1319_52.2;174.1337_25.5;175.1507_27.2;177.1283_36.6;185.1314_53.3;187.1476_25.5;189.1648_24.4;193.1222_122.1;195.1384_24.4;199.1472_47.2;211.1456_46.6;213.1642_30.0;311.1992_55.5;312.2042_23.3;317.2258_105.5;318.2306_31.1;325.254_30.0;335.236_505.1;336.2381_127.7;338.258_22.8;353.2472_999.0;354.2513_210.9;355.2617_172.1;356.2691_53.3;371.2577_444.0;372.2629_66.6 64 105 873 873_CNP0435081 0.8385908280742759 0.759640323155679 InChI=1S/C24H36O4/c1-14(2)20(25)28-19-15(3)16-7-8-18-22(4)10-6-11-23(5,21(26)27)17(22)9-12-24(18,19)13-16/h14,16-19H,3,6-13H2,1-2,4-5H3,(H,26,27) 1392.0;1056.0;1256.0;460.0;1492.0;1156.0;1392.0;1392.0;1144.0;1539.0;1044.0;1256.0;1056.0;1144.0;1256.0;1156.0;1056.0;1056.0;1144.0;1256.0;1156.0;1256.0;1056.0;1056.0;1256.0;1056.0;1256.0;1056.0;1156.0;1144.0;1392.0;1256.0;1256.0;1056.0;1256.0;1256.0;1256.0;1244.0;1044.0;1044.0;1244.0;1244.0;808.0;1392.0;896.0;1244.0;360.0;360.0;1291.0;1392.0;1392.0;1203.0;1103.0;1103.0;1203.0;360.0;460.0 2 81.0703:[C][C][C]([C])[C]=[C];83.0481:[C]([C])[C]([C])[C]=O;85.065:[C]([C])[C]([C])[C]=O;89.0595:[C]([C])([C])C(=O)[O];93.0701:[C]([C][C]([C])[C]=[C])[C];95.0496:[C][C][C][C]([C])[C]=O;95.0855:[C]([C][C]([C])[C]=[C])[C];96.0881:[C]([C][C])[C]([C])[C][C];107.085:[C]1[C][C][C]([C])[C][C]1[C];109.0653:[C]([C])([C])[C]O[C][C]=[C];109.1012:[C]1[C][C][C]([C])[C][C]1[C];117.0691:[C]1[C][C]2[C][C]([C]1)[C]C2=[C];119.0854:[C]1[C][C]2[C][C]([C]1)[C]C2=[C];121.101:[C]1[C][C][C]([C])[C]([C])[C]1[C];131.0858:[C]1[C][C]2[C]C([C])([C]1)[C]C2=[C];132.09:[C]1[C][C]2[C]C([C])([C]1)[C]C2=[C];133.1015:[C]1[C][C]2[C]C([C])([C]1)[C]C2=[C];135.0804:[C]1[C][C]2[C][C]([C]1)[C](C2=[C])[O];135.1178:[C]1[C][C][C]([C])[C]([C][C])[C]1[C];145.1012:[C]1[C][C]2[C]C([C][C])([C]1)[C]C2=[C];146.1032:[C]1[C][C]2[C]C([C][C])([C]1)[C]C2=[C];147.0794:[C]1[C][C]2[C]C([C])([C]1)[C](C2=[C])[O];147.1172:[C]1[C][C]2[C]C([C][C])([C]1)[C]C2=[C];149.0953:[C]1[C][C]2[C]C([C])([C]1)[C](C2=[C])[O];161.0945:[C]1[C][C]2[C]C([C][C])([C]1)[C](C2=[C])[O];165.1261:[C]1[C][C]C([C])([C]([C][C])[C]1[C])[C]=O;185.1314:[C]1[C][C]2[C]C3([C][C][C][C]([C])[C]13)[C]C2=[C];187.1476:[C]1[C][C]2[C]C3([C][C][C][C]([C])[C]13)[C]C2=[C];189.1648:[C]1[C][C]2[C]C3([C][C][C][C]([C])[C]13)[C]C2=[C];193.1222:[C]1[C][C]2[C][C]([C]1)[C](C2=[C])OC([C][C])=O;195.1384:[C]([C])C([C])([C]([C])C([C])([C])[C][C])C(=O)[O];199.1472:[C]1[C][C]2[C]C3([C][C][C]C([C])([C])[C]13)[C]C2=[C];201.1263:[C]1[C][C]2[C]C3([C][C][C][C]([C])[C]13)[C](C2=[C])[O];203.1431:[C]1[C][C]2[C]C3([C][C][C][C]([C])[C]13)[C](C2=[C])[O];213.1642:[C]1[C][C]2[C]C3([C][C][C]C([C])([C][C])[C]13)[C]C2=[C];215.1438:[C]1[C][C]2[C]C3([C][C][C]C([C])([C])[C]13)[C](C2=[C])[O];229.1612:[C]1[C][C]2[C]C3([C][C][C]C([C])([C][C])[C]13)[C](C2=[C])[O];243.1374:[C]1[C][C]2[C]C3([C][C][C]C([C])([C])[C]13)[C](C2=[C])O[C]=O;245.1548:[C]1[C][C]2[C]C3([C][C][C]C([C])([C])[C]13)[C](C2=[C])O[C]=O;246.1567:[C]1[C][C]2[C]C3([C][C][C]C([C])([C])[C]13)[C](C2=[C])O[C]=O;257.1534:[C]1[C][C]2[C]C3([C][C][C][C]([C])[C]13)[C](C2=[C])OC([C][C])=O;271.1695:[C]1[C][C]2[C]C3([C][C][C]C([C])([C][C][C])[C]13)[C](C2=[C])O[C]=O;285.185:[C]1[C][C]2[C]C3([C][C][C]4[C]([C][C][C]C4([C])C(=O)[O])[C]13)[C]C2=[C];293.1862:[C]([C][C][C]([C])C(=O)[O])[C]1[C][C]([C])C(=[C])[C]1OC([C]([C])[C])=O;297.1854:[C]1[C][C]2[C]C3([C][C][C]4C([C])([C][C][C][C]4[C])[C]13)[C](C2=[C])O[C]=O;312.2042:[C]1[C][C]2[C]C3([C][C][C](C([C])([C])[C]13)[C][C])[C](C2=[C])OC([C]([C])[C])=O;317.2258:[C]1[C][C]2[C]C3([C][C][C]4C([C])([C][C][C]C4([C])C(=O)[O])[C]13)[C](C2=[C])[O];318.2306:[C]1[C][C]2[C]C3([C][C][C]4C([C])([C][C][C]C4([C])C(=O)[O])[C]13)[C](C2=[C])[O];325.254:[C]1[C][C]2[C]C3([C][C][C]4C([C])([C][C][C][C]4[C])[C]13)[C](C2=[C])O[C][C]([C])[C];335.236:[C]([C])C([C])([C]1[C][C]C([C])([C]([C])C1([C])[C])[C]OC([C]([C])[C])=O)C(=O)[O];336.2381:[C]([C])C([C])([C]1[C][C]C([C])([C]([C])C1([C])[C])[C]OC([C]([C])[C])=O)C(=O)[O];353.2472:[C]1[C][C]2[C]C3([C][C][C]4C([C])([C][C][C]C4([C])[C]=O)[C]13)[C](C2=[C])O[C][C]([C])[C];354.2513:[C]1[C][C]2[C]C3([C][C][C]4C([C])([C][C][C]C4([C])[C]=O)[C]13)[C](C2=[C])O[C][C]([C])[C];355.2617:[C]1[C][C]2[C]C3([C][C][C]4C([C])([C][C][C]C4([C])[C]=O)[C]13)[C](C2=[C])O[C][C]([C])[C];356.2691:[C]1[C][C]2[C]C3([C][C][C]4C([C])([C][C][C]C4([C])[C]=O)[C]13)[C](C2=[C])O[C][C]([C])[C];371.2577:[C]1[C][C]2[C]C3([C][C][C]4C([C])([C][C][C]C4([C])[C]=O)[C]13)[C](C2=[C])OC([C]([C])[C])=O;372.2629:[C]1[C][C]2[C]C3([C][C][C]4C([C])([C][C][C]C4([C])[C]=O)[C]13)[C](C2=[C])OC([C]([C])[C])=O 388.261359632 CNP0212431 C24H36O4 81.0703:[C6H9]+;83.0481:[C5H6O]+H+;85.065:[C5H6O+2H]+H+;89.0595:[C4H7O2+H]+H+;93.0701:[C7H10-H]+;95.0496:[C6H8O-H]+;95.0855:[C7H10]+H+;96.0881:[C7H12]+;107.085:[C8H12-H]+;109.0653:[C7H10O-H]+;109.1012:[C8H12]+H+;117.0691:[C9H11-2H]+;119.0854:[C9H11]+;121.101:[C9H14-H]+;131.0858:[C10H13-2H]+;132.09:[C10H13-H]+;133.1015:[C10H13]+;135.0804:[C9H11O]+;135.1178:[C10H16-H]+;145.1012:[C11H15-2H]+;146.1032:[C11H15-H]+;147.0794:[C10H13O-2H]+;147.1172:[C11H15]+;149.0953:[C10H13O]+;161.0945:[C11H15O-2H]+;165.1261:[C11H16O]+H+;185.1314:[C14H19-2H]+;187.1476:[C14H19]+;189.1648:[C14H19+H]+H+;193.1222:[C12H15O2+H]+H+;195.1384:[C12H19O2]+;199.1472:[C15H21-2H]+;201.1263:[C14H19O-2H]+;203.1431:[C14H19O]+;213.1642:[C16H23-2H]+;215.1438:[C15H21O-2H]+;229.1612:[C16H23O-2H]+;243.1374:[C16H21O2-2H]+;245.1548:[C16H21O2]+;246.1567:[C16H21O2]+H+;257.1534:[C17H23O2-2H]+;271.1695:[C18H25O2-2H]+;285.185:[C19H26O2-H]+;293.1862:[C17H24O4]+H+;297.1854:[C20H27O2-2H]+;312.2042:[C21H30O2-2H]+;317.2258:[C20H29O3]+;318.2306:[C20H29O3]+H+;325.254:[C23H35O-2H]+;335.236:[C20H31O4]+;336.2381:[C20H31O4]+H+;353.2472:[C24H34O2-H]+;354.2513:[C24H34O2]+;355.2617:[C24H34O2]+H+;356.2691:[C24H34O2+H]+H+;371.2577:[C24H34O3]+H+;372.2629:[C24H34O3+H]+H+ UHFFFAOYSA JJASVJBUFWUBBR 897.7910207134951 81.0703_105.5;83.0481_26.1;85.065_34.4;89.0595_28.9;93.0701_88.8;95.0496_27.8;95.0855_188.7;96.0881_45.5;107.085_43.3;109.0653_34.4;109.1012_83.3;117.0691_26.6;119.0854_105.5;121.101_32.7;131.0858_138.8;132.09_32.2;133.1015_88.8;135.0804_25.5;135.1178_61.1;145.1012_116.6;146.1032_22.2;147.0794_72.2;147.1172_111.0;149.0953_48.3;161.0945_26.6;165.1261_22.8;185.1314_53.3;187.1476_25.5;189.1648_24.4;193.1222_122.1;195.1384_24.4;199.1472_47.2;201.1263_38.3;203.1431_27.8;213.1642_30.0;215.1438_23.9;229.1612_28.9;243.1374_36.6;245.1548_188.7;246.1567_61.1;257.1534_25.0;271.1695_166.5;285.185_28.3;293.1862_40.5;297.1854_54.9;312.2042_23.3;317.2258_105.5;318.2306_31.1;325.254_30.0;335.236_505.1;336.2381_127.7;353.2472_999.0;354.2513_210.9;355.2617_172.1;356.2691_53.3;371.2577_444.0;372.2629_66.6 57 105 873 873_CNP0212431 0.9498663147774483 0.7576353550142487 InChI=1S/C24H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-18-21(25)19-22(26)23(20)24(27)28/h6-7,9-10,18-19,25-26H,2-5,8,11-17H2,1H3,(H,27,28) 696.0;1572.0;1772.0;796.0;1572.0;696.0;448.0;796.0;1572.0;696.0;1772.0;796.0;1572.0;1572.0;1772.0;796.0;1772.0;708.0;1772.0;1772.0;1572.0;1772.0;1672.0;1672.0;1772.0;1572.0;796.0;1572.0;1772.0;1672.0;1772.0;896.0;696.0;696.0;1060.0;696.0;696.0;448.0;896.0;896.0;796.0;1191.0;1291.0;708.0;1772.0;720.0;820.0;920.0;1103.0;360.0;460.0 2 81.0703:[C]([C])=[C][C][C]=[C];83.0481:[C]([C])[c][c][c][O];85.065:[C]([C])[c][c][c][O];93.0701:[C]([C])[C]=[C][C][C]=[C];95.0496:[C]([C])[c][c]c([c])[O];95.0855:[C]([C])[C]=[C][C][C]=[C];96.0881:[C]([C])[C][C][C][C]=[C];107.085:[C]([C])[C][C]=[C][C][C]=[C];109.0653:[C]([C])[C][c][c]c([c])[O];109.1012:[C]([C])[C][C]=[C][C][C]=[C];121.0637:[C]([C])[C][C][c][c]c([c])[O];121.101:[C]([C])[C][C][C]=[C][C][C]=[C];123.0805:[C]([C])[C][C][c][c]c([c])[O];125.0959:[C]([C])[C][C][C][c][c][c][O];135.0804:[C]([C])[C][C][C][c][c]c([c])[O];135.1178:[C]([C])[C][C][C]=[C][C][C]=[C][C];147.1172:[C](=[C])[C][C][C][C][C][C][C][c][c];149.0228:c1([C])[c][c][c]c(c1C(=O)[O])[O];149.0953:[C]([C])[C][C][C][C][c][c]c([c])[O];161.1328:[C]([C])=[C][C][C][C][C][C][C][C][c][c];165.1261:[C]([C])[C][C][C][C][C][c][c]c([c])[O];174.1337:[C](=[C])[C][C]=[C][C][C][C][C][C][C][C][c];175.1507:[C](=[C])[C][C]=[C][C][C][C][C][C][C][C][c];177.1283:[C](=[C])[C][C][C][C][C][C][C][c][c][c][O];187.1476:[C](=[C])[C][C]=[C][C][C][C][C][C][C][C][c][c];189.1648:[C](=[C])[C][C]=[C][C][C][C][C][C][C][C][c][c];193.1222:[C]([C])[C][C][C][C]c1[c]c([c]c([c]1)[O])[O];195.1384:[C]([C])[C][C][C][C][C][c][c]c([c][c][O])[O];203.1431:[C]([C])=[C][C][C][C][C][C][C][C][c][c]c([c])[O];211.1456:[C]([C])[C][C][C][C][C][c]c(c([c])[O])C(=O)[O];229.1612:[C](=[C])[C][C]=[C][C][C][C][C][C][C][C][c][c]c([c])[O];243.1374:[C]([C])=[C][C][C][C][C][C][C][C]c1[c]c([c]c([c]1)[O])[O];245.1548:[C]([C])=[C][C][C][C][C][C][C][C]c1[c]c([c]c([c]1)[O])[O];246.1567:[C]([C])=[C][C][C][C][C][C][C][C]c1[c]c([c]c([c]1)[O])[O];257.1534:[C]([C])[C]=[C][C][C][C][C][C][C][C]c1[c]c([c]c([c]1)[O])[O];271.1695:[C](=[C])[C][C]=[C][C][C][C][C][C][C][C]c1[c]c([c]c([c]1)[O])[O];285.185:[C]([C])=[C][C][C]=[C][C][C][C][C][C][C][C]c1[c]c([c]c([c]1)[O])[O];293.1862:[C]([C])=[C][C][C][C][C][C][C][C]c1[c]c([c]c(c1C(=O)[O])[O])[O];297.1854:[C]([C])[C]=[C][C][C]=[C][C][C][C][C][C][C][C]c1[c]c([c]c([c]1)[O])[O];311.1992:[C]([C])[C][C]=[C][C][C]=[C][C][C][C][C][C][C][C]c1[c]c([c]c([c]1)[O])[O];312.2042:[C]([C])[C][C]=[C][C][C]=[C][C][C][C][C][C][C][C]c1[c]c([c]c([c]1)[O])[O];317.2258:[C]([C])=[C][C][C]=[C][C][C][C][C][C][C][C]c1[c]c([c]c(c1[C][O])[O])[O];318.2306:[C]([C])=[C][C][C]=[C][C][C][C][C][C][C][C]c1[c]c([c]c(c1[C][O])[O])[O];325.254:[C]([C])[C][C][C][C]=[C][C][C]=[C][C][C][C][C][C][C][C]c1[c][c][c]c([c]1)[O];335.236:[C]([C])[C]=[C][C][C]=[C][C][C][C][C][C][C][C][c]c(c([c][c][O])[O])C(=O)[O];353.2472:[C]([C])[C][C][C][C]=[C][C][C]=[C][C][C][C][C][C][C][C]c1[c][c][c][c]c1C(=O)[O];354.2513:[C]([C])[C][C][C][C]=[C][C][C]=[C][C][C][C][C][C][C][C]c1[c][c][c][c]c1C(=O)[O];355.2617:[C]([C])[C][C][C][C]=[C][C][C]=[C][C][C][C][C][C][C][C]c1[c][c][c][c]c1C(=O)[O];356.2691:[C]([C])[C][C][C][C]=[C][C][C]=[C][C][C][C][C][C][C][C]c1[c][c][c]c(c1[C][O])[O];371.2577:[C]([C])[C][C][C][C]=[C][C][C]=[C][C][C][C][C][C][C][C]c1[c][c][c]c(c1C(=O)[O])[O];372.2629:[C]([C])[C][C][C][C]=[C][C][C]=[C][C][C][C][C][C][C][C]c1[c][c][c]c(c1C(=O)[O])[O] 388.261359632 CNP0238421 C24H36O4 81.0703:[C6H8]+H+;83.0481:[C5H6O]+H+;85.065:[C5H6O+2H]+H+;93.0701:[C7H10-H]+;95.0496:[C6H7O]+;95.0855:[C7H10]+H+;96.0881:[C7H13-H]+;107.085:[C8H12-H]+;109.0653:[C7H9O]+;109.1012:[C8H12]+H+;121.0637:[C8H11O-2H]+;121.101:[C9H14-H]+;123.0805:[C8H11O]+;125.0959:[C8H12O]+H+;135.0804:[C9H13O-2H]+;135.1178:[C10H16-H]+;147.1172:[C11H17-2H]+;149.0228:[C8H5O3]+;149.0953:[C10H15O-2H]+;161.1328:[C12H19-2H]+;165.1261:[C11H17O]+;174.1337:[C13H20-2H]+;175.1507:[C13H20-H]+;177.1283:[C12H18O-H]+;187.1476:[C14H21-2H]+;189.1648:[C14H21]+;193.1222:[C12H15O2+H]+H+;195.1384:[C12H18O2]+H+;203.1431:[C14H21O-2H]+;211.1456:[C12H17O3+H]+H+;229.1612:[C16H23O-2H]+;243.1374:[C16H21O2-2H]+;245.1548:[C16H21O2]+;246.1567:[C16H21O2]+H+;257.1534:[C17H22O2-H]+;271.1695:[C18H23O2]+;285.185:[C19H25O2]+;293.1862:[C17H23O4+H]+H+;297.1854:[C20H27O2-2H]+;311.1992:[C21H29O2-2H]+;312.2042:[C21H29O2-H]+;317.2258:[C20H27O3+H]+H+;318.2306:[C20H27O3+2H]+H+;325.254:[C23H32O]+H+;335.236:[C20H28O4+2H]+H+;353.2472:[C24H32O2]+H+;354.2513:[C24H32O2+H]+H+;355.2617:[C24H32O2+2H]+H+;356.2691:[C24H35O2]+H+;371.2577:[C24H34O3]+H+;372.2629:[C24H34O3+H]+H+ UHFFFAOYSA UTSVDFSWOSZXBB 895.4214224453107 81.0703_105.5;83.0481_26.1;85.065_34.4;93.0701_88.8;95.0496_27.8;95.0855_188.7;96.0881_45.5;107.085_43.3;109.0653_34.4;109.1012_83.3;121.0637_27.8;121.101_32.7;123.0805_46.6;125.0959_47.7;135.0804_25.5;135.1178_61.1;147.1172_111.0;149.0228_99.9;149.0953_48.3;161.1328_44.4;165.1261_22.8;174.1337_25.5;175.1507_27.2;177.1283_36.6;187.1476_25.5;189.1648_24.4;193.1222_122.1;195.1384_24.4;203.1431_27.8;211.1456_46.6;229.1612_28.9;243.1374_36.6;245.1548_188.7;246.1567_61.1;257.1534_25.0;271.1695_166.5;285.185_28.3;293.1862_40.5;297.1854_54.9;311.1992_55.5;312.2042_23.3;317.2258_105.5;318.2306_31.1;325.254_30.0;335.236_505.1;353.2472_999.0;354.2513_210.9;355.2617_172.1;356.2691_53.3;371.2577_444.0;372.2629_66.6 51 105 873 873_CNP0238421 0.825200176414517 0.7553486553972436 InChI=1S/C24H36O4/c1-14(12-21(26)22(27)28)18-6-7-19-17-5-4-15-13-16(25)8-10-23(15,2)20(17)9-11-24(18,19)3/h13-14,17-21,26H,4-12H2,1-3H3,(H,27,28) 1044.0;1144.0;1044.0;1539.0;1244.0;1144.0;1044.0;1044.0;1539.0;1244.0;696.0;1044.0;1492.0;796.0;1244.0;696.0;1392.0;796.0;1244.0;796.0;1044.0;1244.0;1539.0;796.0;1044.0;1244.0;1144.0;696.0;1539.0;796.0;796.0;1244.0;1144.0;1539.0;1439.0;796.0;1244.0;696.0;1492.0;1244.0;1156.0;1056.0;1492.0;1392.0;796.0;1244.0;1044.0;1244.0;796.0;1244.0;1256.0;1392.0;1244.0;1044.0;1044.0;708.0;1392.0;1392.0;720.0;820.0;920.0;1103.0;360.0;460.0 2 81.0703:[C]1[C][C][C]([C])[C]1;83.0481:[C]([C])([C][C][O])[C];85.065:[C]([C])([C][C][O])[C];91.0537:[C]1[C][C][C]=[C][C]1[C];93.0701:[C]1[C][C]C([C])([C])[C]1;95.0496:[C]1[C]C([C]=[C][C]1)=O;95.0855:[C]1[C][C]C([C])([C])[C]1;96.0881:[C]1[C][C]C([C])([C])[C]1;105.0695:[C]1[C][C][C]=C([C])[C]1[C];107.085:[C]1[C][C]([C][C])[C]([C])[C]1;109.0653:[C]1[C]C([C]=[C][C]1[C])=O;109.1012:[C]1[C][C]([C][C])[C]([C])[C]1;119.0854:[C]1[C]C(=[C])C([C])([C])[C][C]1;121.0637:[C]1[C]C([C]=C([C])[C]1[C])=O;121.101:[C]1[C][C]([C][C])C([C])([C])[C]1;123.0805:[C]1[C]C([C]=C([C])[C]1[C])=O;125.0959:[C]([C][C]=O)[C]([C])[C][C][C];132.09:[C]([C])([C][C](C(=O)[O])[O])[C];133.1015:[C]1[C][C]C2([C])[C][C][C][C][C]12;135.0804:[C][C]C1=[C]C([C][C][C]1[C])=O;135.1178:[C]1[C][C]C2([C])[C][C][C][C][C]12;145.0657:[C]1[C]C2=[C]C([C][C][C]2[C][C]1)=O;145.1012:[C]1[C]C2=[C][C][C][C]C2([C])[C][C]1;146.1032:[C]([C])([C][C](C(=O)[O])[O])[C][C];147.0794:[C]1[C]C2=[C]C([C][C][C]2[C][C]1)=O;147.1172:[C]1[C][C]C2([C])[C][C][C][C]([C])[C]12;149.0953:[C]1[C]C2=[C]C([C][C][C]2[C][C]1)=O;158.104:[C][C][C][C]([C])[C][C](C(=O)[O])[O];159.1157:[C]1[C]C2=[C][C][C][C]C2([C])[C]([C])[C]1;160.1204:[C][C][C][C]([C])[C][C](C(=O)[O])[O];161.0945:[C]1[C]C2=[C]C([C][C]C2([C])[C][C]1)=O;161.1328:[C]1[C][C]([C][C])C2([C])[C][C][C][C][C]12;165.1261:[C]1[C][C]([C]([C])[C][C][O])C([C])([C])[C]1;173.1319:[C]1[C]C2=[C][C][C][C]C2([C])[C]([C][C])[C]1;174.1337:[C]1[C]C2=[C][C][C][C]C2([C])[C]([C][C])[C]1;175.1124:[C]1[C]C2=[C]C([C][C]C2([C])[C]([C])[C]1)=O;175.1507:[C]1[C][C]([C][C])C2([C])[C][C][C][C]([C])[C]12;177.1283:[C]1[C]C2=[C]C([C][C]C2([C])[C]([C])[C]1)=O;187.1476:[C]1[C]C(=[C])C([C])([C])[C]2[C][C][C]([C])[C][C]12;189.1648:[C]([C])[C]1[C]2[C][C][C]([C][C])C2([C])[C][C][C]1;193.1222:[C]1[C][C]([C]([C])[C][C]C(=O)[O])C([C])([C])[C]1;195.1384:[C]1[C][C]([C]([C])[C][C]C(=O)[O])C([C])([C])[C]1;201.1263:[C]1[C]C([C]=[C]C1([C])[C]2[C][C][C]([C])[C][C]2)=O;203.1431:[C]1[C]C([C]=C([C])C1([C])[C]([C])[C]([C])[C][C])=O;211.1456:[C]1[C][C]([C]([C])[C][C](C(=O)[O])[O])C([C])([C])[C]1;213.1642:[C]1[C]C(=[C])[C]([C])[C]2[C][C]C3([C])[C][C][C][C]3[C]12;215.1438:[C]1[C]C2=[C]C([C][C][C]2[C]3[C][C][C]([C])[C][C]13)=O;227.1425:[C]1[C]C2=[C]C([C][C][C]2[C]3[C][C][C]([C])[C]([C])[C]13)=O;229.1612:[C]1[C]C2=[C]C([C][C]C2([C])[C]3[C][C][C]([C])[C][C]13)=O;241.1589:[C]1[C]C2=[C]C([C][C]C2([C])[C][C]1[C]3[C][C][C][C]3[C])=O;246.1567:[C]1[C][C]([C]([C])[C][C]C(=O)[O])C2([C])[C][C][C][C]([C])[C]12;293.1862:[C]([C][C]=[C][C]=O)[C][C]1[C][C][C]([C]([C])[C][C](C(=O)[O])[O])[C]1[C];312.2042:[C]1[C][C]([C]([C])[C][C][O])C2([C])[C][C][C]([C][C]12)C3([C])[C][C]C([C]=[C]3)=O;317.2258:[C]1[C]C(=[C])[C]([C])[C]2[C][C]C3([C])[C]([C][C][C]3[C]12)[C][C][C](C(=O)[O])[O];318.2306:[C]1[C]C(=[C])[C]([C])[C]2[C][C]C3([C])[C]([C][C][C]3[C]12)[C][C][C](C(=O)[O])[O];325.254:[C]1[C]C2=[C]C([C][C]C2([C])[C]3[C][C]C4([C])[C]([C][C][C]4[C]13)[C]([C])[C][C])=O;335.236:[C]1[C]C([C]=C([C])C1([C])[C][C][C][C]([C])[C]([C])[C]([C])[C][C](C(=O)[O])[O])=O;336.2381:[C]([C][C]=O)[C]([C])[C]1[C][C]C([C])([C]([C])[C]([C])[C][C](C(=O)[O])[O])[C]([C])[C]1;353.2472:[C]1[C]C2=[C]C([C][C]C2([C])[C]3[C][C]C4([C])[C]([C][C][C]4[C]13)[C]([C])[C][C][C]=O)=O;354.2513:[C]1[C]C2=[C]C([C][C]C2([C])[C]3[C][C]C4([C])[C]([C][C][C]4[C]13)[C]([C])[C][C][C]=O)=O;355.2617:[C]1[C]C2=[C]C([C][C]C2([C])[C]3[C][C]C4([C])[C]([C][C][C]4[C]13)[C]([C])[C][C][C]=O)=O;356.2691:[C]1[C]C2=[C]C([C][C]C2([C])[C]3[C][C]C4([C])[C]([C][C][C]4[C]13)[C]([C])[C][C][C][O])=O;371.2577:[C]1[C]C2=[C]C([C][C]C2([C])[C]3[C][C]C4([C])[C]([C][C][C]4[C]13)[C]([C])[C][C]C(=O)[O])=O;372.2629:[C]1[C]C2=[C]C([C][C]C2([C])[C]3[C][C]C4([C])[C]([C][C][C]4[C]13)[C]([C])[C][C]C(=O)[O])=O 388.261359632 CNP0318229 C24H36O4 81.0703:[C6H9]+;83.0481:[C5H8O-H]+;85.065:[C5H8O]+H+;91.0537:[C7H8-H]+;93.0701:[C7H11-2H]+;95.0496:[C6H5O+H]+H+;95.0855:[C7H11]+;96.0881:[C7H11]+H+;105.0695:[C8H10-H]+;107.085:[C8H13-2H]+;109.0653:[C7H8O]+H+;109.1012:[C8H13]+;119.0854:[C9H12-H]+;121.0637:[C8H10O-H]+;121.101:[C9H15-2H]+;123.0805:[C8H10O]+H+;125.0959:[C8H12O]+H+;132.09:[C6H10O3+H]+H+;133.1015:[C10H15-2H]+;135.0804:[C9H12O-H]+;135.1178:[C10H15]+;145.0657:[C10H11O-2H]+;145.1012:[C11H14-H]+;146.1032:[C7H12O3+H]+H+;147.0794:[C10H11O]+;147.1172:[C11H17-2H]+;149.0953:[C10H11O+H]+H+;158.104:[C8H14O3]+;159.1157:[C12H16-H]+;160.1204:[C8H14O3+H]+H+;161.0945:[C11H14O-H]+;161.1328:[C12H19-2H]+;165.1261:[C11H18O-H]+;173.1319:[C13H18-H]+;174.1337:[C13H18]+;175.1124:[C12H16O-H]+;175.1507:[C13H21-2H]+;177.1283:[C12H16O]+H+;187.1476:[C14H20-H]+;189.1648:[C14H23-2H]+;193.1222:[C12H18O2-H]+;195.1384:[C12H18O2]+H+;201.1263:[C14H18O-H]+;203.1431:[C14H19O]+;211.1456:[C12H20O3-H]+;213.1642:[C16H23-2H]+;215.1438:[C15H19O]+;227.1425:[C16H21O-2H]+;229.1612:[C16H22O-H]+;241.1589:[C17H23O-2H]+;246.1567:[C16H24O2-2H]+;293.1862:[C17H24O4]+H+;312.2042:[C21H30O2-2H]+;317.2258:[C20H29O3]+;318.2306:[C20H29O3]+H+;325.254:[C23H32O]+H+;335.236:[C20H30O4]+H+;336.2381:[C20H31O4]+H+;353.2472:[C24H32O2]+H+;354.2513:[C24H32O2+H]+H+;355.2617:[C24H32O2+2H]+H+;356.2691:[C24H35O2]+H+;371.2577:[C24H34O3]+H+;372.2629:[C24H34O3+H]+H+ UHFFFAOYSA NGHKGDRRNJXTRN 892.7188560851051 81.0703_105.5;83.0481_26.1;85.065_34.4;91.0537_61.1;93.0701_88.8;95.0496_27.8;95.0855_188.7;96.0881_45.5;105.0695_116.6;107.085_43.3;109.0653_34.4;109.1012_83.3;119.0854_105.5;121.0637_27.8;121.101_32.7;123.0805_46.6;125.0959_47.7;132.09_32.2;133.1015_88.8;135.0804_25.5;135.1178_61.1;145.0657_27.2;145.1012_116.6;146.1032_22.2;147.0794_72.2;147.1172_111.0;149.0953_48.3;158.104_22.8;159.1157_88.8;160.1204_22.8;161.0945_26.6;161.1328_44.4;165.1261_22.8;173.1319_52.2;174.1337_25.5;175.1124_53.3;175.1507_27.2;177.1283_36.6;187.1476_25.5;189.1648_24.4;193.1222_122.1;195.1384_24.4;201.1263_38.3;203.1431_27.8;211.1456_46.6;213.1642_30.0;215.1438_23.9;227.1425_54.9;229.1612_28.9;241.1589_55.5;246.1567_61.1;293.1862_40.5;312.2042_23.3;317.2258_105.5;318.2306_31.1;325.254_30.0;335.236_505.1;336.2381_127.7;353.2472_999.0;354.2513_210.9;355.2617_172.1;356.2691_53.3;371.2577_444.0;372.2629_66.6 64 105 873 873_CNP0318229 0.9990818459059556 0.7531872962529206 InChI=1S/C24H36O4/c1-5-22(2)14-11-18-17(15-22)7-8-19-23(3,12-6-13-24(18,19)4)16-28-21(27)10-9-20(25)26/h5,7,18-19H,1,6,8-16H2,2-4H3,(H,25,26) 796.0;1256.0;1056.0;896.0;1492.0;1392.0;796.0;696.0;1244.0;1044.0;1044.0;1244.0;1044.0;960.0;1244.0;1144.0;796.0;696.0;1592.0;796.0;1539.0;1244.0;1144.0;1044.0;1420.0;1244.0;1044.0;1044.0;1044.0;1244.0;796.0;696.0;1144.0;1044.0;1244.0;1256.0;1244.0;1144.0;1044.0;1244.0;1244.0;696.0;896.0;1056.0;1156.0;1291.0;696.0;796.0;1492.0;1203.0;1103.0;1103.0;1103.0;360.0;460.0 2 81.0703:[C](=[C])C([C])([C])[C];83.0481:[C]([C])[C]([C])[C][O];85.065:[C]([C])[C]([C])[C][O];89.0595:[C]([C])C(=O)O[C];91.0537:[C]1[C]=[C][C][C]([C])[C]1;93.0701:[C](=[C])[C]([C])[C][C]=[C];95.0855:[C](=[C])C([C])([C][C])[C];96.0881:[C](=[C])C([C])([C][C])[C];105.0695:[C]1[C][C]C(=[C])[C][C]1[C];107.085:[C]1[C][C]C(=[C])[C][C]1[C];109.1012:[C]1[C][C][C]([C])[C][C]1[C];117.0691:[C](=[C])[C]1[C][C][C]C(=[C])[C]1;119.0854:[C](=[C])[C]1[C][C][C]C(=[C])[C]1;121.101:[C](=[C])C1([C])[C][C][C][C][C]1;131.0858:[C](=[C])[C]1[C][C][C]C(=[C][C])[C]1;132.09:[C](=[C])[C]1[C][C][C]C(=[C][C])[C]1;133.1015:[C](=[C])C1([C])[C][C][C]C(=[C])[C]1;135.1178:[C](=[C])C1([C])[C][C][C]C(=[C])[C]1;146.1032:[C]1[C]=[C][C]([C])C([C])([C][C][C])[C]1;147.1172:[C](=[C])C1([C])[C][C][C]C(=[C][C])[C]1;158.104:[C]([C][C][O])C(=O)O[C][C]([C])[C];159.1157:[C]1[C]=C2[C][C]([C])[C][C][C]2[C]([C])[C]1;160.1204:[C]1[C]=C2[C][C]([C])[C][C][C]2[C]([C])[C]1;161.1328:[C]1[C]=C2[C][C]([C])[C][C][C]2[C]([C])[C]1;165.1261:[C]([C])[C]1C([C])([C][C][C][C]1[C])[C][O];171.1157:[C](=[C])[C]1[C][C][C]2C(=[C][C][C][C]2[C])[C]1;173.1319:[C](=[C])[C]1[C][C][C]2C(=[C][C][C][C]2[C])[C]1;174.1337:[C](=[C])[C]1[C][C][C]2C(=[C][C][C][C]2[C])[C]1;175.1507:[C](=[C])C1([C])[C][C][C](C(=[C])[C]1)[C]([C])[C];185.1314:[C](=[C])[C]1[C][C][C]2C(=[C][C][C]C2([C])[C])[C]1;187.1476:[C](=[C])C1([C])[C][C][C]2C(=[C][C][C][C]2[C])[C]1;189.1648:[C](=[C])C1([C])[C][C][C]2C(=[C][C][C][C]2[C])[C]1;193.1222:[C]([C])C(=O)O[C]C1([C])[C][C][C][C]([C])[C]1;195.1384:[C]1[C][C][C]([C])[C]([C])C1([C])[C]OC([C])=O;199.1472:[C](=[C])[C]1[C][C][C]2C(=[C][C][C]C2([C])[C][C])[C]1;203.1431:[C]1[C]=[C][C]([C])C2([C])[C][C][C]C([C])([C][O])[C]12;213.1642:[C](=[C])[C]1[C][C][C]2C(=[C][C][C]C2([C])[C][C][C])[C]1;245.1548:[C]1[C]=[C][C]C2([C])[C][C][C]C([C])([C]OC([C][C])=O)[C]12;246.1567:[C]1[C]=[C][C]C2([C])[C][C][C]C([C])([C]OC([C][C])=O)[C]12;271.1695:[C](=[C])C1([C])[C][C][C]2C(=[C][C][C]([C]([C])[C]O[C]=O)[C]2[C])[C]1;285.185:[C](=[C])C1([C])[C][C][C]2C(=[C][C][C]([C]([C])[C]OC([C])=O)[C]2[C])[C]1;293.1862:[C]1[C]=[C][C]C2([C])[C][C][C]C([C])([C]OC([C][C]C(=O)[O])=O)[C]12;312.2042:[C](=[C])[C]1[C][C][C]2C(=[C][C][C]3C([C])([C][C][C]C23[C])[C]OC([C])=O)[C]1;317.2258:[C]1[C]=C([C])[C]([C][C])C2([C])[C][C][C]C([C])([C]OC([C][C][C]=O)=O)[C]12;318.2306:[C]1[C]=C([C])[C]([C][C])C2([C])[C][C][C]C([C])([C]OC([C][C][C]=O)=O)[C]12;325.254:[C](=[C])C1([C])[C][C][C]2C(=[C][C][C]3C([C])([C][C][C]C23[C])[C]O[C][C][C])[C]1;335.236:[C]1[C]=C([C])[C]([C][C])C2([C])[C][C][C]C([C])([C]OC([C][C]C(=O)[O])=O)[C]12;336.2381:[C]1[C]=C([C])[C]([C][C])C2([C])[C][C][C]C([C])([C]OC([C][C]C(=O)[O])=O)[C]12;338.258:[C](=[C])C([C])([C][C][C][C]([C])[C][C][C][C]([C])[C]OC([C][C]C(=O)[O])=O)[C];353.2472:[C](=[C])C1([C])[C][C][C]2C(=[C][C][C]3C([C])([C][C][C]C23[C])[C]OC([C][C][C])=O)[C]1;354.2513:[C](=[C])C1([C])[C][C][C]2C(=[C][C][C]3C([C])([C][C][C]C23[C])[C]OC([C][C][C])=O)[C]1;355.2617:[C](=[C])C1([C])[C][C][C]2C(=[C][C][C]3C([C])([C][C][C]C23[C])[C]OC([C][C][C])=O)[C]1;356.2691:[C](=[C])C1([C])[C][C][C]2C(=[C][C][C]3C([C])([C][C][C]C23[C])[C]O[C][C][C][C]=O)[C]1;371.2577:[C](=[C])C1([C])[C][C][C]2C(=[C][C][C]3C([C])([C][C][C]C23[C])[C]OC([C][C][C]=O)=O)[C]1;372.2629:[C](=[C])C1([C])[C][C][C]2C(=[C][C][C]3C([C])([C][C][C]C23[C])[C]OC([C][C][C]=O)=O)[C]1 388.261359632 CNP0236354 C24H36O4 81.0703:[C6H10-H]+;83.0481:[C5H9O-2H]+;85.065:[C5H9O]+;89.0595:[C4H6O2+2H]+H+;91.0537:[C7H8-H]+;93.0701:[C7H9]+;95.0855:[C7H12-H]+;96.0881:[C7H12]+;105.0695:[C8H11-2H]+;107.085:[C8H11]+;109.1012:[C8H13]+;117.0691:[C9H11-2H]+;119.0854:[C9H11]+;121.101:[C9H13]+;131.0858:[C10H13-2H]+;132.09:[C10H13-H]+;133.1015:[C10H14-H]+;135.1178:[C10H14]+H+;146.1032:[C11H16-2H]+;147.1172:[C11H16-H]+;158.104:[C8H12O3+H]+H+;159.1157:[C12H17-2H]+;160.1204:[C12H17-H]+;161.1328:[C12H17]+;165.1261:[C11H18O-H]+;171.1157:[C13H17-2H]+;173.1319:[C13H17]+;174.1337:[C13H17]+H+;175.1507:[C13H19]+;185.1314:[C14H19-2H]+;187.1476:[C14H20-H]+;189.1648:[C14H20]+H+;193.1222:[C12H18O2-H]+;195.1384:[C12H19O2]+;199.1472:[C15H21-2H]+;203.1431:[C14H21O-2H]+;213.1642:[C16H23-2H]+;245.1548:[C16H22O2-H]+;246.1567:[C16H22O2]+;271.1695:[C18H25O2-2H]+;285.185:[C19H27O2-2H]+;293.1862:[C17H24O4]+H+;312.2042:[C21H30O2-2H]+;317.2258:[C20H28O3]+H+;318.2306:[C20H28O3+H]+H+;325.254:[C23H35O-2H]+;335.236:[C20H30O4]+H+;336.2381:[C20H30O4+H]+H+;338.258:[C20H32O4+H]+H+;353.2472:[C24H34O2-H]+;354.2513:[C24H34O2]+;355.2617:[C24H34O2]+H+;356.2691:[C24H35O2]+H+;371.2577:[C24H34O3]+H+;372.2629:[C24H34O3+H]+H+ UHFFFAOYSA PIZWFWRAQHQQQV 890.1644250298273 81.0703_105.5;83.0481_26.1;85.065_34.4;89.0595_28.9;91.0537_61.1;93.0701_88.8;95.0855_188.7;96.0881_45.5;105.0695_116.6;107.085_43.3;109.1012_83.3;117.0691_26.6;119.0854_105.5;121.101_32.7;131.0858_138.8;132.09_32.2;133.1015_88.8;135.1178_61.1;146.1032_22.2;147.1172_111.0;158.104_22.8;159.1157_88.8;160.1204_22.8;161.1328_44.4;165.1261_22.8;171.1157_26.6;173.1319_52.2;174.1337_25.5;175.1507_27.2;185.1314_53.3;187.1476_25.5;189.1648_24.4;193.1222_122.1;195.1384_24.4;199.1472_47.2;203.1431_27.8;213.1642_30.0;245.1548_188.7;246.1567_61.1;271.1695_166.5;285.185_28.3;293.1862_40.5;312.2042_23.3;317.2258_105.5;318.2306_31.1;325.254_30.0;335.236_505.1;336.2381_127.7;338.258_22.8;353.2472_999.0;354.2513_210.9;355.2617_172.1;356.2691_53.3;371.2577_444.0;372.2629_66.6 55 105 873 873_CNP0236354 0.869727005599253 0.7312347168985314 InChI=1S/C24H36O4/c1-14(19(25)26)15-8-10-24(5)17-6-7-18-21(2,12-13-22(18,3)20(27)28)16(17)9-11-23(15,24)4/h14-15,18H,6-13H2,1-5H3,(H,25,26)(H,27,28) 1392.0;1056.0;1256.0;1144.0;1156.0;1044.0;1044.0;1492.0;1144.0;1044.0;1492.0;1156.0;1144.0;1056.0;1256.0;1592.0;1492.0;1156.0;1144.0;1144.0;1044.0;1044.0;1156.0;1244.0;1144.0;1044.0;1044.0;1056.0;1144.0;1044.0;1056.0;1044.0;1156.0;1144.0;1044.0;696.0;796.0;1156.0;1056.0;1244.0;1156.0;1156.0;1492.0;1392.0;1244.0;1244.0;1244.0;1656.0;1244.0;708.0;1492.0;1656.0;720.0;820.0;920.0;1103.0;360.0;460.0 2 81.0703:[C][C][C]=[C][C][C];83.0481:[C]([C])([C][C])[C]=O;85.065:[C]([C])([C][C])[C]=O;93.0701:[C]1[C][C]([C])[C][C]1[C];95.0496:[C][C][C][C]([C])[C]=O;95.0855:[C]1[C][C][C]([C])[C]1[C];96.0881:[C]1[C][C][C]([C])[C]1[C];105.0695:[C]1[C][C]=[C][C]([C])[C]1[C];107.085:[C]1[C][C]([C])[C]([C])[C]1[C];109.1012:[C]1[C][C]([C])[C]([C])[C]1[C];119.0854:[C]1[C][C]=C([C])[C]([C])[C]1[C];121.0637:[C]1[C][C]([C])[C]C1([C])[C]=O;121.101:[C]([C])[C]1[C]([C])[C][C][C]1[C];123.0805:[C]1[C][C]([C])[C]C1([C])[C]=O;125.0959:[C]1[C][C]([C])[C]C1([C])[C]=O;132.09:[C]1[C][C]=C([C][C])C([C])([C])[C]1;133.1015:[C]1[C][C]=C([C][C])C([C])([C])[C]1;135.0804:[C]1[C][C]([C])[C]([C])C1([C])[C]=O;135.1178:[C]1[C][C]([C][C])C([C])([C])[C]1[C];145.1012:[C]1[C][C]=[C]C2([C])[C][C][C]([C])[C]12;146.1032:[C]1[C][C]=[C]C2([C])[C][C][C]([C])[C]12;147.1172:[C]1[C][C]C2([C])[C][C][C]=[C]C12[C];149.0953:[C]([C])[C]1[C]([C])[C][C]C1([C])[C]=O;158.104:[C]1[C][C]=C([C])C2([C])[C][C][C]([C])[C]12;159.1157:[C]1[C][C]=C([C])C2([C])[C][C][C]([C])[C]12;160.1204:[C]1[C][C]=C([C])C2([C])[C][C][C]([C])[C]12;161.1328:[C]1[C][C]C2([C])[C][C][C]=C([C])C12[C];165.1261:[C]1[C][C]([C]([C])[C]=O)C([C])([C])[C]1[C];173.1319:[C]1[C][C]([C][C])C2([C])[C][C][C]=[C]C12[C];174.1337:[C]1[C][C]([C][C])C2([C])[C][C][C]=[C]C12[C];175.1124:[C]1[C][C]=[C]C2([C])[C][C]C([C])([C]12)[C]=O;175.1507:[C][C]C1=[C][C][C]C2([C])[C][C][C]C12[C];177.1283:[C]1[C][C]([C]([C])[C]=O)C([C])([C][C])[C]1[C];187.1476:[C]1[C][C]([C][C])C2([C])[C][C][C]=C([C])C12[C];189.1648:[C]1[C][C]([C][C])C2([C])[C][C][C]=C([C])C12[C];193.1222:[C]1[C][C]=[C]C2([C])[C][C]C([C])([C]12)C(=O)[O];195.1384:[C]1[C][C]([C]([C])C(=O)[O])C([C])([C][C])[C]1[C];201.1263:[C]1[C][C]([C]([C])[C]=O)C2([C])[C][C][C]=[C]C12[C];203.1431:[C]1[C][C]([C]([C])[C]=O)C2([C])[C][C][C]=[C]C12[C];213.1642:[C]1[C]C2=C([C][C]C3([C])[C][C][C]C23[C])[C]([C])[C]1;215.1438:[C]1[C][C]([C]([C])[C]=O)C2([C])[C][C][C]=C([C])C12[C];229.1612:[C][C]C1=[C][C][C]C2([C])[C]([C][C]C12[C])[C]([C])[C]=O;245.1548:[C]1[C]C(=[C]C2([C])[C][C]C([C])([C]12)C(=O)[O])[C]([C])[C][C];246.1567:[C]1[C]C(=[C]C2([C])[C][C]C([C])([C]12)C(=O)[O])[C]([C])[C][C];257.1534:[C]1[C]C2=C([C][C][C]([C])[C]2[C])[C]3[C][C]C([C])([C]13)C(=O)[O];271.1695:[C]1[C]C2=C([C][C]C3([C])[C]([C][C]C23[C])[C]C(=O)[O])[C]([C])[C]1;285.185:[C]1[C]C(=[C]C2([C])[C][C]C([C])([C]12)C(=O)[O])C3([C])[C][C][C][C]3[C];293.1862:[C]([C][C]C1([C])[C][C]C([C])([C]1)C(=O)[O])[C]([C])[C][C]([C])C(=O)[O];312.2042:[C]1[C]C2=C([C][C]C([C])([C][C][C])[C]2[C])C3([C])[C][C]C([C])([C]13)C(=O)[O];325.254:[C]1[C]C2=C([C][C]C3([C])[C]([C][C]C23[C])[C][C])C4([C])[C][C]C([C])([C]14)[C]=O;335.236:[C]([C]C(=[C][C])C1([C])[C][C]C([C])([C]1[C])C(=O)[O])[C]([C])[C][C]([C])C(=O)[O];336.2381:[C][C][C]([C]([C])C(=O)[O])[C]([C])[C][C][C]C1([C])[C][C]C([C])([C]1[C])C(=O)[O];353.2472:[C]1[C]C2=C([C][C]C3([C])[C]([C][C]C23[C])[C]([C])[C]=O)C4([C])[C][C]C([C])([C]14)[C]=O;354.2513:[C]1[C]C2=C([C][C]C3([C])[C]([C][C]C23[C])[C]([C])[C]=O)C4([C])[C][C]C([C])([C]14)[C]=O;355.2617:[C]1[C]C2=C([C][C]C3([C])[C]([C][C]C23[C])[C]([C])[C]=O)C4([C])[C][C]C([C])([C]14)[C]=O;356.2691:[C]1[C]C2=C([C][C]C3([C])[C]([C][C]C23[C])[C]([C])[C]=O)C4([C])[C][C]C([C])([C]14)[C][O];371.2577:[C]1[C]C2=C([C][C]C3([C])[C]([C][C]C23[C])[C]([C])[C]=O)C4([C])[C][C]C([C])([C]14)C(=O)[O];372.2629:[C]1[C]C2=C([C][C]C3([C])[C]([C][C]C23[C])[C]([C])[C]=O)C4([C])[C][C]C([C])([C]14)C(=O)[O] 388.261359632 CNP0288073 C24H36O4 81.0703:[C6H8]+H+;83.0481:[C5H6O]+H+;85.065:[C5H6O+2H]+H+;93.0701:[C7H10-H]+;95.0496:[C6H8O-H]+;95.0855:[C7H11]+;96.0881:[C7H11]+H+;105.0695:[C8H10-H]+;107.085:[C8H12-H]+;109.1012:[C8H12]+H+;119.0854:[C9H12-H]+;121.0637:[C8H10O-H]+;121.101:[C9H14-H]+;123.0805:[C8H10O]+H+;125.0959:[C8H10O+2H]+H+;132.09:[C10H14-2H]+;133.1015:[C10H14-H]+;135.0804:[C9H12O-H]+;135.1178:[C10H16-H]+;145.1012:[C11H14-H]+;146.1032:[C11H14]+;147.1172:[C11H15]+;149.0953:[C10H14O-H]+;158.104:[C12H16-2H]+;159.1157:[C12H16-H]+;160.1204:[C12H16]+;161.1328:[C12H17]+;165.1261:[C11H16O]+H+;173.1319:[C13H18-H]+;174.1337:[C13H18]+;175.1124:[C12H14O]+H+;175.1507:[C13H19]+;177.1283:[C12H18O-H]+;187.1476:[C14H20-H]+;189.1648:[C14H20]+H+;193.1222:[C12H16O2]+H+;195.1384:[C12H20O2-H]+;201.1263:[C14H18O-H]+;203.1431:[C14H18O]+H+;213.1642:[C16H23-2H]+;215.1438:[C15H20O-H]+;229.1612:[C16H22O-H]+;245.1548:[C16H22O2-H]+;246.1567:[C16H22O2]+;257.1534:[C17H23O2-2H]+;271.1695:[C18H25O2-2H]+;285.185:[C19H27O2-2H]+;293.1862:[C17H25O4]+;312.2042:[C21H30O2-2H]+;325.254:[C23H32O]+H+;335.236:[C20H29O4+H]+H+;336.2381:[C20H31O4]+H+;353.2472:[C24H32O2]+H+;354.2513:[C24H32O2+H]+H+;355.2617:[C24H32O2+2H]+H+;356.2691:[C24H35O2]+H+;371.2577:[C24H34O3]+H+;372.2629:[C24H34O3+H]+H+ UHFFFAOYSA IHPQSEQTJKDJKV 864.2194771050025 81.0703_105.5;83.0481_26.1;85.065_34.4;93.0701_88.8;95.0496_27.8;95.0855_188.7;96.0881_45.5;105.0695_116.6;107.085_43.3;109.1012_83.3;119.0854_105.5;121.0637_27.8;121.101_32.7;123.0805_46.6;125.0959_47.7;132.09_32.2;133.1015_88.8;135.0804_25.5;135.1178_61.1;145.1012_116.6;146.1032_22.2;147.1172_111.0;149.0953_48.3;158.104_22.8;159.1157_88.8;160.1204_22.8;161.1328_44.4;165.1261_22.8;173.1319_52.2;174.1337_25.5;175.1124_53.3;175.1507_27.2;177.1283_36.6;187.1476_25.5;189.1648_24.4;193.1222_122.1;195.1384_24.4;201.1263_38.3;203.1431_27.8;213.1642_30.0;215.1438_23.9;229.1612_28.9;245.1548_188.7;246.1567_61.1;257.1534_25.0;271.1695_166.5;285.185_28.3;293.1862_40.5;312.2042_23.3;325.254_30.0;335.236_505.1;336.2381_127.7;353.2472_999.0;354.2513_210.9;355.2617_172.1;356.2691_53.3;371.2577_444.0;372.2629_66.6 58 105 873 873_CNP0288073 1.0 0.7265063739406414 InChI=1S/C24H36O4/c1-18(2)8-6-9-19(3)10-7-11-20(4)14-15-24(17-23(27)28-5)16-21(25)12-13-22(24)26/h8,10,12-14,21,25H,6-7,9,11,15-17H2,1-5H3 796.0;1256.0;1044.0;1639.0;1160.0;796.0;696.0;796.0;696.0;796.0;696.0;796.0;1160.0;1156.0;896.0;1256.0;1156.0;896.0;1244.0;796.0;696.0;796.0;448.0;1772.0;1244.0;1303.0;1160.0;1203.0;908.0;1103.0;1103.0;360.0;1244.0;460.0;1160.0;896.0;796.0;796.0;696.0;896.0 2 81.0703:[C]([C])C([C])=[C][C];83.0481:[C](=[C][C][C])[C]=O;85.065:[C](=[C][C]([C])[O])[C];93.0701:[C][C][C]C([C])=[C][C];95.0855:[C]([C])C([C])=[C][C][C];96.0881:[C]([C])C([C])=[C][C][C];107.085:[C]([C][C]C([C])=[C])=[C][C];109.1012:[C]([C][C]C([C])=[C])=[C][C];121.101:[C]([C][C]C([C])=[C])=C([C])[C];132.09:[C]([C][C][C]C(=O)O[C])[O];135.1178:[C]([C])C([C])=[C][C][C]C([C])=[C];146.1032:[C]([C][C]([C])[C]C(=O)O[C])[O];147.1172:[C][C][C]C([C])=[C][C][C]C([C])=[C];149.0228:[C]1=[C][C]([C][C]([C][C]=O)C1=O)[O];158.104:[C]=[C][C]([C][C][C]C(=O)O[C])[O];161.1328:[C]([C][C]C([C])=[C][C][C][C][C])=[C][C];174.1337:[C]([C][C]C([C])=[C][C][C]C([C])=[C])=[C][C];175.1507:[C]([C][C]C([C])=[C][C][C]C([C])=[C])=[C][C];189.1648:[C]([C][C]C([C])=[C][C][C]C([C])=[C][C])=[C][C];193.1222:[C]([C])C([C])=[C][C][C]1[C][C]([C]=[C]C1=O)[O];195.1384:[C]([C])C([C])=[C][C][C]1[C][C]([C]=[C]C1=O)[O];211.1456:[C]([C])C([C])=[C][C][C]([C][C][O])[C]C(=O)O[C];245.1548:[C]([C][C]C([C])=[C][C][C]1[C][C]([C]=[C]C1=O)[O])=C([C])[C];246.1567:[C]([C][C]C([C])=[C][C][C]1[C][C]([C]=[C]C1=O)[O])=C([C])[C];271.1695:[C][C][C]C([C])=[C][C][C]C([C])=[C][C][C]1[C][C]([C]=[C]C1=O)[O];285.185:[C]([C][C]C([C])=[C][C][C]C([C])=[C][C][C]([C][C]=O)[C]=O)=C([C])[C];293.1862:[C]([C][C]C([C])=[C][C]C1([C][C]([C]=[C]C1=O)[O])[C]C(=O)O[C])=[C];297.1854:[C]([C][C]C([C])=[C][C][C]C([C])=[C][C]C([C])([C][C]=O)[C]=O)=C([C])[C];311.1992:[C]([C][C]C([C])=[C][C][C]C([C])=[C][C][C]([C][C]=O)C([C]=[C])=O)=C([C])[C];312.2042:[C]([C][C]C([C])=[C][C][C]C([C])=[C][C]C1([C][C]([C]=[C]C1=O)[O])[C])=[C][C];317.2258:[C]([C][C]C([C])=[C][C][C]C([C])=[C][C][C]([C]C(=O)O[C])[C]=O)=C([C])[C];318.2306:[C]([C][C]C([C])=[C][C][C]C([C])=[C][C][C]([C]C(=O)O[C])[C]=O)=C([C])[C];335.236:[C]([C])C([C])=[C][C][C]C([C])=[C][C]C1([C][C]([C]=[C]C1=O)[O])[C]C(=O)O[C];336.2381:[C][C][C]C([C])=[C][C][C]C([C])=[C][C]C([C][C][O])([C]C(=O)O[C])C([C])=O;353.2472:[C]([C][C]C([C])=[C][C][C]C([C])=[C][C]C1([C][C][C]=[C][C]1)[C]C(=O)O[C])=C([C])[C];354.2513:[C]([C][C]C([C])=[C][C][C]C([C])=[C][C]C1([C][C][C]=[C][C]1)[C]C(=O)O[C])=C([C])[C];355.2617:[C]([C][C]C([C])=[C][C][C]C([C])=[C][C]C1([C][C][C]=[C][C]1)[C]C(=O)O[C])=C([C])[C];356.2691:[C]([C][C]C([C])=[C][C][C]C([C])=[C][C]C1([C][C][C]=[C][C]1)[C]C(=O)O[C])=C([C])[C];371.2577:[C]([C][C]C([C])=[C][C][C]C([C])=[C][C]C1([C][C][C]=[C]C1=O)[C]C(=O)O[C])=C([C])[C];372.2629:[C]([C][C]C([C])=[C][C][C]C([C])=[C][C]C1([C][C][C]=[C]C1=O)[C]C(=O)O[C])=C([C])[C] 388.261359632 CNP0338071 C24H36O4 81.0703:[C6H10-H]+;83.0481:[C5H4O+2H]+H+;85.065:[C5H6O+2H]+H+;93.0701:[C7H11-2H]+;95.0855:[C7H12-H]+;96.0881:[C7H12]+;107.085:[C8H12-H]+;109.1012:[C8H12]+H+;121.101:[C9H14-H]+;132.09:[C6H9O3+2H]+H+;135.1178:[C10H16-H]+;146.1032:[C7H11O3+2H]+H+;147.1172:[C11H17-2H]+;149.0228:[C8H7O3-2H]+;158.104:[C8H11O3+2H]+H+;161.1328:[C12H19-2H]+;174.1337:[C13H20-2H]+;175.1507:[C13H20-H]+;189.1648:[C14H22-H]+;193.1222:[C12H16O2]+H+;195.1384:[C12H16O2+2H]+H+;211.1456:[C12H19O3]+;245.1548:[C16H22O2-H]+;246.1567:[C16H22O2]+;271.1695:[C18H25O2-2H]+;285.185:[C19H26O2-H]+;293.1862:[C17H22O4+2H]+H+;297.1854:[C20H27O2-2H]+;311.1992:[C21H28O2-H]+;312.2042:[C21H30O2-2H]+;317.2258:[C20H30O3-H]+;318.2306:[C20H30O3]+;335.236:[C20H29O4+H]+H+;336.2381:[C20H29O4+2H]+H+;353.2472:[C24H35O2-2H]+;354.2513:[C24H35O2-H]+;355.2617:[C24H35O2]+;356.2691:[C24H35O2]+H+;371.2577:[C24H34O3]+H+;372.2629:[C24H34O3+H]+H+ UHFFFAOYSA VSZJVKPJGPRJFZ 858.6312220834513 81.0703_105.5;83.0481_26.1;85.065_34.4;93.0701_88.8;95.0855_188.7;96.0881_45.5;107.085_43.3;109.1012_83.3;121.101_32.7;132.09_32.2;135.1178_61.1;146.1032_22.2;147.1172_111.0;149.0228_99.9;158.104_22.8;161.1328_44.4;174.1337_25.5;175.1507_27.2;189.1648_24.4;193.1222_122.1;195.1384_24.4;211.1456_46.6;245.1548_188.7;246.1567_61.1;271.1695_166.5;285.185_28.3;293.1862_40.5;297.1854_54.9;311.1992_55.5;312.2042_23.3;317.2258_105.5;318.2306_31.1;335.236_505.1;336.2381_127.7;353.2472_999.0;354.2513_210.9;355.2617_172.1;356.2691_53.3;371.2577_444.0;372.2629_66.6 40 105 873 873_CNP0338071 0.8464436408459405 0.72504093666185 InChI=1S/C24H36O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-20-23(25)21(27-3)19-22(24(20)26)28-5-2/h4,7-8,10-11,19,25-26H,1,5-6,9,12-18H2,2-3H3 348.0;1772.0;1572.0;908.0;1672.0;1160.0;712.0;1772.0;612.0;696.0;1160.0;348.0;1772.0;448.0;1772.0;1160.0;348.0;1772.0;1572.0;1684.0;696.0;1784.0;820.0;720.0;708.0;1160.0;808.0;348.0;612.0;712.0;720.0;1160.0;820.0;908.0;920.0;360.0;1772.0;460.0;1160.0;1572.0;1772.0;1160.0;1772.0;1160.0;1672.0;1572.0 2 81.0703:[C](=[C])[C][C]=[C][C];83.0481:[C]([C])[C][c][c][O];85.065:[C]([C])[C][c][c][O];91.0537:[C]([C])[C]=[C][C][C]=[C];93.0701:[C](=[C])[C][C]=[C][C][C];95.0496:[C]([C])[C][C][c][c][O];95.0855:[C](=[C])[C][C]=[C][C][C];96.0881:[C]([C])=[C][C][C][C][C];105.0695:[C]([C])[C]=[C][C][C]=[C][C];107.085:[C](=[C])[C][C]=[C][C][C]=[C];109.0653:[C]([C])[C][C][C][c][c][O];109.1012:[C](=[C])[C][C]=[C][C][C]=[C];119.0854:[C]([C])[C]=[C][C][C]=[C][C][C];121.101:[C](=[C])[C][C]=[C][C][C]=[C][C];123.0805:[C]([C])[C][C][C][C][c][c][O];125.0959:[C]([C])[C][C][C][C][c][c][O];133.1015:[C]([C])[C]=[C][C][C]=[C][C][C][C];135.1178:[C](=[C])[C][C]=[C][C][C]=[C][C][C];147.1172:[C]([C])[C]=[C][C][C]=[C][C][C][C][C];149.0228:[C]([C])Oc1[c][c]c([c]c1[O])[O];158.104:[C]([C])[C]c(c([c]O[C])[O])[c][O];161.1328:[C]([C])[C]=[C][C][C]=[C][C][C][C][C][C];165.1261:[C](=[C])[C][C][C][C][C][C][C][c][c][O];174.1337:[C](=[C])[C][C]=[C][C][C][C][C][C][C][C][c];175.1507:[C]([C])[C]=[C][C][C]=[C][C][C][C][C][C][C];177.1283:[C]([C])=[C][C][C][C][C][C][C][C][c][c][O];189.1648:[C]([C])[C]=[C][C][C]=[C][C][C][C][C][C][C][C];193.1222:[C](=[C])[C][C][C][C][C][C][C]c([c][O])[c][O];195.1384:[C](=[C])[C][C][C][C][C][C][C]c([c][O])[c][O];203.1431:[C](=[C])[C][C]=[C][C][C][C][C][C][C][C][c][c][O];211.1456:[C]([C])[C][C][C]c1c(c([c][c]c1[O])O[C])[O];246.1567:[C]([C])=[C][C][C]=[C][C][C][C][C][C][C][C]c([c][O])[c][O];285.185:[C](=[C])[C][C]=[C][C][C]=[C][C][C][C][C][C][C][C]c(c([c])[O])[c][O];293.1862:[C](=[C])[C][C][C][C][C][C][C]c1c(c([c]c(c1[O])O[C])O[C])[O];297.1854:[C](=[C])[C][C]=[C][C][C]=[C][C][C][C][C][C][C][C]c(c([c][c])[O])[c][O];311.1992:[C](=[C])[C][C]=[C][C][C]=[C][C][C][C][C][C][C][C]c1c([c][c][c]c1[O])[O];312.2042:[C](=[C])[C][C]=[C][C][C]=[C][C][C][C][C][C][C][C]c1c([c][c][c]c1[O])[O];317.2258:[C]([C])=[C][C][C]=[C][C][C][C][C][C][C][C]c1c(c([c][c]c1[O])O[C])[O];318.2306:[C]([C])=[C][C][C]=[C][C][C][C][C][C][C][C]c1c(c([c][c]c1[O])O[C])[O];335.236:[C]([C])Oc1[c]c(c(c([C][C][C][C][C][C][C][C]=[C][C][C])c1[O])[O])O[C];336.2381:[C]([C])Oc1[c]c(c(c([C][C][C][C][C][C][C][C]=[C][C][C])c1[O])[O])O[C];353.2472:[C](=[C])[C][C]=[C][C][C]=[C][C][C][C][C][C][C][C]c1[c]c([c]c([c]1)O[C][C])O[C];354.2513:[C](=[C])[C][C]=[C][C][C]=[C][C][C][C][C][C][C][C]c1[c]c([c]c([c]1)O[C][C])O[C];355.2617:[C](=[C])[C][C]=[C][C][C]=[C][C][C][C][C][C][C][C]c1[c]c([c]c([c]1)O[C][C])O[C];371.2577:[C](=[C])[C][C]=[C][C][C]=[C][C][C][C][C][C][C][C]c1[c]c([c]c(c1[O])O[C][C])O[C];372.2629:[C](=[C])[C][C]=[C][C][C]=[C][C][C][C][C][C][C][C]c1[c]c([c]c(c1[O])O[C][C])O[C] 388.261359632 CNP0113947 C24H36O4 81.0703:[C6H9]+;83.0481:[C5H7O]+;85.065:[C5H7O+H]+H+;91.0537:[C7H9-2H]+;93.0701:[C7H10-H]+;95.0496:[C6H9O-2H]+;95.0855:[C7H10]+H+;96.0881:[C7H12]+;105.0695:[C8H11-2H]+;107.085:[C8H11]+;109.0653:[C7H11O-2H]+;109.1012:[C8H11+H]+H+;119.0854:[C9H13-2H]+;121.101:[C9H13]+;123.0805:[C8H13O-2H]+;125.0959:[C8H13O]+;133.1015:[C10H15-2H]+;135.1178:[C10H15]+;147.1172:[C11H17-2H]+;149.0228:[C8H7O3-2H]+;158.104:[C8H11O3+2H]+H+;161.1328:[C12H19-2H]+;165.1261:[C11H17O]+;174.1337:[C13H20-2H]+;175.1507:[C13H21-2H]+;177.1283:[C12H19O-2H]+;189.1648:[C14H23-2H]+;193.1222:[C12H18O2-H]+;195.1384:[C12H18O2]+H+;203.1431:[C14H21O-2H]+;211.1456:[C12H16O3+2H]+H+;246.1567:[C16H24O2-2H]+;285.185:[C19H26O2-H]+;293.1862:[C17H24O4]+H+;297.1854:[C20H27O2-2H]+;311.1992:[C21H28O2-H]+;312.2042:[C21H28O2]+;317.2258:[C20H28O3]+H+;318.2306:[C20H28O3+H]+H+;335.236:[C20H30O4]+H+;336.2381:[C20H30O4+H]+H+;353.2472:[C24H32O2]+H+;354.2513:[C24H32O2+H]+H+;355.2617:[C24H32O2+2H]+H+;371.2577:[C24H34O3]+H+;372.2629:[C24H34O3+H]+H+ UHFFFAOYSA SUAPARZKDSPGMY 856.8992755421563 81.0703_105.5;83.0481_26.1;85.065_34.4;91.0537_61.1;93.0701_88.8;95.0496_27.8;95.0855_188.7;96.0881_45.5;105.0695_116.6;107.085_43.3;109.0653_34.4;109.1012_83.3;119.0854_105.5;121.101_32.7;123.0805_46.6;125.0959_47.7;133.1015_88.8;135.1178_61.1;147.1172_111.0;149.0228_99.9;158.104_22.8;161.1328_44.4;165.1261_22.8;174.1337_25.5;175.1507_27.2;177.1283_36.6;189.1648_24.4;193.1222_122.1;195.1384_24.4;203.1431_27.8;211.1456_46.6;246.1567_61.1;285.185_28.3;293.1862_40.5;297.1854_54.9;311.1992_55.5;312.2042_23.3;317.2258_105.5;318.2306_31.1;335.236_505.1;336.2381_127.7;353.2472_999.0;354.2513_210.9;355.2617_172.1;371.2577_444.0;372.2629_66.6 46 105 873 873_CNP0113947 0.8089682889047418 0.7212571638657694 InChI=1S/C24H36O4/c1-14-10-20-19(5-4-16-12-17(25)6-8-22(16,20)2)24(27)9-7-18(23(14,24)3)15-11-21(26)28-13-15/h11,14,16-20,25,27H,4-10,12-13H2,1-3H3 1492.0;1856.0;1492.0;1592.0;1044.0;1156.0;1244.0;1056.0;1156.0;1156.0;1244.0;1156.0;1056.0;1056.0;1156.0;1492.0;1156.0;1156.0;1244.0;796.0;1392.0;1156.0;1056.0;1056.0;696.0;796.0;1492.0;1168.0;1392.0;1492.0;1256.0;720.0;820.0;1156.0;920.0;1244.0;1080.0;360.0;460.0;1256.0;1156.0;796.0;1856.0;1244.0;1156.0;1256.0;1392.0 2 81.0703:[C]([C])[C][C][C][C];83.0481:[C]([C])[C]([C][C])[O];85.065:[C]([C])[C][C]([C])[O];93.0701:[C]1[C][C][C][C][C]1[C];95.0496:[C]1[C][C][C]([C])[C]1[O];95.0855:[C]1[C][C][C][C][C]1[C];96.0881:[C]1[C][C][C][C][C]1[C];107.085:[C]1[C][C][C][C]([C])[C]1[C];109.0653:[C]1[C][C]([C][C]([C])[C]1)[O];109.1012:[C]1[C][C][C][C]([C])[C]1[C];121.0637:[C]1[C][C]([C]=[C])[C]([C])[C]1[O];121.101:[C][C][C]1[C][C][C][C][C]1[C];123.0805:[C]1[C][C]C([C])([C][C])[C]1[O];125.0959:[C]1[C][C]([C][C]([C])[C]1[C])[O];135.1178:[C]1[C][C][C]([C])[C]([C][C][C])[C]1;146.1032:[C]1[C][C]2[C][C][C][C]C2([C])[C][C]1;147.1172:[C]1[C][C]2[C][C][C][C]C2([C])[C][C]1;149.0953:[C]1[C][C]2[C][C]([C][C][C]2[C][C]1)[O];160.1204:[C]1[C][C]2[C][C][C][C]C2([C])[C]([C])[C]1;161.1328:[C]1[C][C]2[C][C][C][C]C2([C])[C]([C])[C]1;165.1261:[C]1[C][C]2[C][C]([C][C]C2([C])[C][C]1)[O];175.1124:[C]1[C][C]([C])C2([C])[C]([C])[C][C][C]C12[O];177.1283:[C]1[C][C]C2([C])[C]([C])[C][C][C]([C])C12[O];189.1648:[C]1[C][C]2[C][C][C][C]C2([C])[C]([C][C][C])[C]1;193.1222:[C]1[C][C](C2=[C]C(=O)O[C]2)C([C])([C][C])[C]1;195.1384:[C]1[C][C]([C][C]([C])C1([C])[C][C]([C])[C][O])[O];203.1431:[C]([C])[C]1[C][C][C]([C])C2([C])[C]([C][C]C12[O])[C];211.1456:[C]([C])([C])C([C])([C]C1=[C]C(=O)O[C]1)[C]([C])[O];243.1374:[C]1[C][C](C2=[C]C(=O)O[C]2)C3([C])[C]([C])[C][C][C]([C])[C]13;245.1548:[C]1[C][C](C2=[C]C(=O)O[C]2)C3([C])[C]([C])[C][C][C]([C])[C]13;246.1567:[C]1[C][C](C2=[C]C(=O)O[C]2)C3([C])[C]([C])[C][C][C]([C])[C]13;257.1534:[C]([C])[C]1[C][C][C]([C])C2([C])[C]([C][C][C]12)C3=[C]C(=O)O[C]3;293.1862:[C]([C][C][C][C]([C])[O])[C]C1([C][C][C](C2=[C]C(=O)O[C]2)[C]1[C])[O];297.1854:[C]1[C][C][C]([C])[C]2[C][C]([C])C3([C])[C]([C][C][C]3[C]12)C4=[C]C(=O)O[C]4;311.1992:[C]1[C][C]([C])[C]([C])[C]2[C][C]([C])C3([C])[C]([C][C][C]3[C]12)C4=[C]C(=O)O[C]4;312.2042:[C]1[C][C]C([C])([C])[C]2[C][C]([C])C3([C])[C]([C][C][C]3[C]12)C4=[C]C(=O)O[C]4;317.2258:[C]1[C][C][C]([C])[C]2[C][C]([C])C3([C])[C]([C][C]C3([C]12)[O])C4=[C]C(=O)O[C]4;318.2306:[C]1[C][C][C]([C])[C]2[C][C]([C])C3([C])[C]([C][C]C3([C]12)[O])C4=[C]C(=O)O[C]4;325.254:[C]1[C][C]2[C][C][C][C]C2([C])[C]3[C][C]([C])C4([C])[C]([C][C]C4([C]13)[O])C(=[C])[C];335.236:[C]([C][C][C][C]([C])[O])[C]C1([C][C][C](C2=[C]C(=O)O[C]2)C1([C])[C]([C])[C])[O];336.2381:[C]([C][C][C][C]([C])[O])[C]C1([C][C][C](C2=[C]C(=O)O[C]2)C1([C])[C]([C])[C])[O];353.2472:[C]1[C][C]2[C][C][C][C]C2([C])[C]3[C][C]([C])C4([C])[C]([C][C][C]4[C]13)C5=[C]C(=O)O[C]5;354.2513:[C]1[C][C]2[C][C][C][C]C2([C])[C]3[C][C]([C])C4([C])[C]([C][C][C]4[C]13)C5=[C]C(=O)O[C]5;355.2617:[C]1[C][C]2[C][C][C][C]C2([C])[C]3[C][C]([C])C4([C])[C]([C][C][C]4[C]13)C5=[C]C(=O)O[C]5;356.2691:[C]1[C][C]2[C][C][C][C]C2([C])[C]3[C][C]([C])C4([C])[C]([C][C]C4([C]13)[O])C(=[C][C]=O)[C];371.2577:[C]1[C][C]2[C][C][C][C]C2([C])[C]3[C][C]([C])C4([C])[C]([C][C]C4([C]13)[O])C5=[C]C(=O)O[C]5;372.2629:[C]1[C][C]2[C][C][C][C]C2([C])[C]3[C][C]([C])C4([C])[C]([C][C]C4([C]13)[O])C5=[C]C(=O)O[C]5 388.261359632 CNP0091100 C24H36O4 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1392.0;1056.0;1256.0;1420.0;1156.0;1320.0;1392.0;1256.0;1056.0;1244.0;1156.0;1256.0;1256.0;1056.0;1056.0;1044.0;1592.0;1492.0;1156.0;1392.0;1256.0;1156.0;1056.0;1156.0;1256.0;1156.0;1256.0;1056.0;1044.0;1256.0;1156.0;1256.0;1056.0;1056.0;1492.0;1392.0;1044.0;1144.0;1156.0;1256.0;1520.0;1244.0;1492.0;1392.0;1244.0;1244.0;1244.0;1392.0;908.0;1044.0;1044.0;1392.0;1392.0;1492.0;1203.0;1103.0;1103.0;1203.0;360.0;460.0 2 81.0703:[C][C]=[C][C]([C])[C];83.0481:[C]([C])[C]C([C])=O;85.065:[C]([C])[C]C([C])=O;93.0701:[C]1[C][C][C][C][C]1[C];95.0496:[C]([C])([C])[C]C([C])=O;95.0855:[C]1[C][C][C][C][C]1[C];96.0881:[C]([C])[C][C][C]([C])[C];105.0695:[C]1[C][C][C]C(=[C])[C]1[C];107.085:[C]1[C][C][C]C(=[C])[C]1[C];109.0653:[C]1([C])[C][C][C]([C])[C]1[O];109.1012:[C]1[C][C][C]C(=[C])[C]1[C];119.0854:[C][C]=C1[C][C][C][C][C]1[C];121.0637:[C]1[C][C]([C]C(=[C])[C]1[C])[O];121.101:[C][C]=C1[C][C][C][C][C]1[C];123.0805:[C]1[C][C]([C]C(=[C])[C]1[C])[O];125.0959:[C]1([C])[C][C]C([C])([C])[C]1[O];132.09:[C]1[C]=[C]C([C])([C])[C]([C][C])[C]1;133.1015:[C]1[C]=[C]C([C])([C])[C]([C][C])[C]1;135.0804:[C]1([C])[C][C][C]([C])[C]1C([C])=O;135.1178:[C]1[C]=[C]C([C])([C])[C]([C][C])[C]1;145.1012:[C]1[C]=C2[C][C][C][C]C2([C])[C][C]1;146.1032:[C]1[C]=C2[C][C][C][C]C2([C])[C][C]1;147.1172:[C]1[C]=C2[C][C][C][C]C2([C])[C][C]1;149.0953:[C]1([C])[C][C]C([C])([C])[C]1C([C])=O;159.1157:[C]1[C]=C2[C][C][C][C]C2([C])[C]([C])[C]1;160.1204:[C]1[C]=C2[C][C][C][C]C2([C])[C]([C])[C]1;161.0945:[C]1[C]=C2[C][C]([C][C]C2([C])[C][C]1)[O];161.1328:[C]1[C]=C2[C][C][C][C]C2([C])[C]([C])[C]1;165.1261:[C]1[C][C][C][C]2[C][C]([C])[C](C12[C])[O];173.1319:[C]1[C]=C2[C][C][C][C]C2([C])[C]([C][C])[C]1;174.1337:[C]1[C]=C2[C][C][C][C]C2([C])[C]([C][C])[C]1;175.1124:[C]1[C]=C2[C][C]([C][C]C2([C])[C]([C])[C]1)[O];175.1507:[C]1[C]=C2[C][C][C][C]C2([C])[C]([C][C])[C]1;177.1283:[C]1[C]=C2[C][C]([C][C]C2([C])[C]([C])[C]1)[O];187.1476:[C]1[C]=C([C])C([C])([C])[C]2[C][C][C]([C])[C][C]12;189.1648:[C]1[C]=C([C])C([C])([C])[C]2[C][C][C]([C])[C][C]12;193.1222:[C]1[C][C][C][C]2[C][C]C(C([C])=O)(C12[C])[O];195.1384:[C]1[C][C][C][C]2[C][C]C(C([C])=O)(C12[C])[O];203.1431:[C]1[C][C][C]([C])[C]2[C][C]([C])[C](C([C])=O)C12[C];213.1642:[C]1[C]=C2[C][C][C][C]C2([C])[C]3[C][C][C]([C])[C][C]13;215.1438:[C]([C])[C]1[C][C][C]C2([C])[C]1[C][C]([C])[C]2C([C])=O;229.1612:[C]1[C]=[C][C]([C])[C]2[C][C]C3([C])[C]([C][C]([C])[C]3[O])[C]12;245.1548:[C]1[C]=[C]C([C])([C])[C]2[C][C]C([C])([C][C]12)[C](C([C])=O)[O];246.1567:[C]1[C]=[C]C([C])([C])[C]2[C][C]C([C])([C][C]12)[C](C([C])=O)[O];257.1534:[C]1[C]=[C][C]([C])[C]2[C][C]C3([C])[C]([C][C]C3(C([C])=O)[O])[C]12;271.1695:[C]1[C]=C([C])[C]([C])[C]2[C][C]C3([C])[C]([C][C]C3(C([C])=O)[O])[C]12;285.185:[C]1[C]=[C]C([C])([C][C])[C]2[C][C]C3([C])[C]([C][C]C3(C([C])=O)[O])[C]12;293.1862:[C]([C]=[C][C][C]OC([C])=O)[C][C]1[C][C]([C])C(C([C])=O)([C]1[C])[O];312.2042:[C]1[C]=C2[C][C][C][C]C2([C])[C]3[C][C]C4([C])[C]([C][C]C4(C([C])=O)[O])[C]13;317.2258:[C]1[C]=C2[C][C]([C][C]C2([C])[C]3[C][C]C([C])([C]([C])[C]13)[C][O])OC([C])=O;318.2306:[C]1[C]=C2[C][C]([C][C]C2([C])[C]3[C][C]C([C])([C]([C])[C]13)[C][O])OC([C])=O;335.236:[C]1[C][C]([C]C(=[C])C1([C])[C][C][C][C]([C])C([C][C])(C([C])=O)[O])OC([C])=O;336.2381:[C]([C][C]OC([C])=O)[C]([C])[C]([C])[C][C]1[C][C]([C])C(C([C])=O)(C1([C])[C])[O];338.258:[C]([C][C]([C])OC([C])=O)[C]([C])[C][C][C]C1([C])[C][C][C]([C])C1(C([C])=O)[O];353.2472:[C]1[C]=C2[C][C]([C][C]C2([C])[C]3[C][C]C4([C])[C]([C][C]([C])[C]4[C][C])[C]13)OC([C])=O;354.2513:[C]1[C]=C2[C][C]([C][C]C2([C])[C]3[C][C]C4([C])[C]([C][C]([C])[C]4[C][C])[C]13)OC([C])=O;355.2617:[C]1[C]=C2[C][C]([C][C]C2([C])[C]3[C][C]C4([C])[C]([C][C]([C])[C]4[C][C])[C]13)OC([C])=O;356.2691:[C]1[C]=C2[C][C]([C][C]C2([C])[C]3[C][C]C4([C])[C]([C][C]([C])[C]4[C][C])[C]13)OC([C])=O;371.2577:[C]1[C]=C2[C][C]([C][C]C2([C])[C]3[C][C]C4([C])[C]([C][C]([C])[C]4C([C])=O)[C]13)OC([C])=O;372.2629:[C]1[C]=C2[C][C]([C][C]C2([C])[C]3[C][C]C4([C])[C]([C][C]([C])[C]4C([C])=O)[C]13)OC([C])=O 388.261359632 CNP0322597 C24H36O4 81.0703:[C6H8]+H+;83.0481:[C5H6O]+H+;85.065:[C5H6O+2H]+H+;93.0701:[C7H10-H]+;95.0496:[C6H8O-H]+;95.0855:[C7H10]+H+;96.0881:[C7H12]+;105.0695:[C8H11-2H]+;107.085:[C8H11]+;109.0653:[C7H11O-2H]+;109.1012:[C8H11+H]+H+;119.0854:[C9H13-2H]+;121.0637:[C8H11O-2H]+;121.101:[C9H13]+;123.0805:[C8H11O]+;125.0959:[C8H13O]+;132.09:[C10H14-2H]+;133.1015:[C10H14-H]+;135.0804:[C9H12O-H]+;135.1178:[C10H14]+H+;145.1012:[C11H15-2H]+;146.1032:[C11H15-H]+;147.1172:[C11H15]+;149.0953:[C10H14O-H]+;159.1157:[C12H17-2H]+;160.1204:[C12H17-H]+;161.0945:[C11H15O-2H]+;161.1328:[C12H17]+;165.1261:[C11H17O]+;173.1319:[C13H19-2H]+;174.1337:[C13H19-H]+;175.1124:[C12H17O-2H]+;175.1507:[C13H19]+;177.1283:[C12H17O]+;187.1476:[C14H20-H]+;189.1648:[C14H20]+H+;193.1222:[C12H17O2]+;195.1384:[C12H17O2+H]+H+;203.1431:[C14H20O-H]+;213.1642:[C16H23-2H]+;215.1438:[C15H21O-2H]+;229.1612:[C16H23O-2H]+;245.1548:[C16H22O2-H]+;246.1567:[C16H22O2]+;257.1534:[C17H23O2-2H]+;271.1695:[C18H25O2-2H]+;285.185:[C19H27O2-2H]+;293.1862:[C17H24O4]+H+;312.2042:[C21H30O2-2H]+;317.2258:[C20H29O3]+;318.2306:[C20H29O3]+H+;335.236:[C20H30O4]+H+;336.2381:[C20H31O4]+H+;338.258:[C20H32O4+H]+H+;353.2472:[C24H34O2-H]+;354.2513:[C24H34O2]+;355.2617:[C24H34O2]+H+;356.2691:[C24H34O2+H]+H+;371.2577:[C24H34O3]+H+;372.2629:[C24H34O3+H]+H+ UHFFFAOYSA PBWPIBBLWBUSGM 849.7590518216011 81.0703_105.5;83.0481_26.1;85.065_34.4;93.0701_88.8;95.0496_27.8;95.0855_188.7;96.0881_45.5;105.0695_116.6;107.085_43.3;109.0653_34.4;109.1012_83.3;119.0854_105.5;121.0637_27.8;121.101_32.7;123.0805_46.6;125.0959_47.7;132.09_32.2;133.1015_88.8;135.0804_25.5;135.1178_61.1;145.1012_116.6;146.1032_22.2;147.1172_111.0;149.0953_48.3;159.1157_88.8;160.1204_22.8;161.0945_26.6;161.1328_44.4;165.1261_22.8;173.1319_52.2;174.1337_25.5;175.1124_53.3;175.1507_27.2;177.1283_36.6;187.1476_25.5;189.1648_24.4;193.1222_122.1;195.1384_24.4;203.1431_27.8;213.1642_30.0;215.1438_23.9;229.1612_28.9;245.1548_188.7;246.1567_61.1;257.1534_25.0;271.1695_166.5;285.185_28.3;293.1862_40.5;312.2042_23.3;317.2258_105.5;318.2306_31.1;335.236_505.1;336.2381_127.7;338.258_22.8;353.2472_999.0;354.2513_210.9;355.2617_172.1;356.2691_53.3;371.2577_444.0;372.2629_66.6 60 105 873 873_CNP0322597 0.8807136861209339 0.7134656162339368 InChI=1S/C24H36O4/c1-13(2)16-7-8-22(5)9-10-23(6)18(20(16)22)11-19-17(12-24(23,25)28-19)21-26-14(3)15(4)27-21/h12-15,18-19,21,25H,7-11H2,1-6H3 1144.0;1268.0;1068.0;720.0;1244.0;1044.0;1880.0;1144.0;1244.0;1244.0;1044.0;1516.0;1144.0;1244.0;796.0;1244.0;796.0;1244.0;1144.0;1044.0;1768.0;1244.0;1144.0;1044.0;1244.0;1144.0;1044.0;1504.0;1244.0;796.0;1920.0;2120.0;1404.0;796.0;696.0;796.0;1068.0;796.0;1068.0;1392.0;1280.0;720.0;820.0;1060.0;1592.0;1280.0;1180.0;1080.0;1080.0;360.0;460.0 2 81.0703:[C]1[C][C]=[C][C]1[C];83.0481:[C]([C])[C]([C])O[C];85.065:[C]([C])[C]([C])O[C];89.0595:[C]([C])([C]([C])[O])[O];91.0537:[C]1[C][C]=[C]C1([C])[C];93.0701:[C]1[C][C]=[C]C1([C])[C];95.0496:[C]([C])[C]([C])O[C][C];95.0855:[C]1[C][C]=[C]C1([C])[C];96.0881:[C]1[C][C]=[C]C1([C])[C];105.0695:[C]1[C]C([C][C])=[C][C]1[C];107.085:[C]1[C]C([C][C])=[C][C]1[C];109.0653:[C]([C])[C]([C])O[C][C]=[C];109.1012:[C]1[C]C([C][C])=[C][C]1[C];119.0854:[C]1[C]C([C][C])=[C]C1([C])[C];121.101:[C]1[C]C([C]([C])[C])=[C][C]1[C];133.1015:[C]1[C]C([C][C])=[C]C1([C])[C][C];135.1178:[C]1[C]C([C]([C])[C])=[C]C1([C])[C];145.1012:[C]1[C][C]=C2[C][C]([C])[C][C]C12[C];146.1032:[C]1[C][C]=C2[C][C]([C])[C][C]C12[C];147.1172:[C]1[C][C]=C2[C][C]([C])[C][C]C12[C];158.104:[C]1([C])[C]([C])O[C]([C][C]([C])[O])O1;159.1157:[C]1[C][C]=C2[C]([C])[C]([C])[C][C]C12[C];160.1204:[C]1[C][C]=C2[C]([C])[C]([C])[C][C]C12[C];161.1328:[C]1[C][C]=C2[C]([C])[C]([C])[C][C]C12[C];173.1319:[C]1[C]C([C][C])=C2[C][C]([C])[C][C]C12[C];174.1337:[C]1[C]C([C][C])=C2[C][C]([C])[C][C]C12[C];175.1507:[C]1[C]C([C][C])=C2[C][C]([C])[C][C]C12[C];177.1283:[C]1[C]C([C]([C])[C])=C([C][C][C][O])[C]1[C];187.1476:[C]1[C]C([C][C])=C2[C]([C])[C]([C])[C][C]C12[C];189.1648:[C]1[C]C([C]([C])[C])=C2[C][C]([C])[C][C]C12[C];193.1222:[C]1[C][C]([C])[C][C]2[C][C]OC([C])(C12[C])[O];195.1384:[C]1[C][C]([C])[C][C]2[C][C]OC([C])(C12[C])[O];211.1456:[C]([C])[C]([C])[C]([C]=[C][C]1O[C]([C])[C]([C])O1)[O];243.1374:[C]1[C][C]=C2[C]3[C][C]4[C]=[C]C(C3([C])[C][C]C12[C])([O])O4;245.1548:[C]1[C][C]=C2[C]3[C][C]4[C]=[C]C(C3([C])[C][C]C12[C])([O])O4;246.1567:[C]1[C][C]=C2[C]3[C][C]4[C]=[C]C(C3([C])[C][C]C12[C])([O])O4;257.1534:[C]1[C][C]=C2[C]3[C][C]4C(=[C]C(C3([C])[C][C]C12[C])([O])O4)[C];271.1695:[C]1[C]C([C][C])=C2[C]3[C][C]4[C]=[C]C(C3([C])[C][C]C12[C])([O])O4;285.185:[C]1[C]C([C][C])=C2[C]3[C][C]4C(=[C]C(C3([C])[C][C]C12[C])([O])O4)[C];293.1862:[C]([C])([C])C([C])=[C][C][C][C]1C(=[C][C]([O])O1)[C]2O[C]([C])[C]([C])O2;297.1854:[C]1[C]C([C]([C])[C])=C2[C]3[C][C]4C(=[C][C](C3([C])[C][C]C12[C])O4)[C][O];317.2258:[C]1[C]C([C]([C])[C])=C2[C]3[C][C]4C(=[C]C(C3([C])[C][C]C12[C])([O])O4)[C][O];318.2306:[C]1[C]C([C]([C])[C])=C2[C]3[C][C]4C(=[C]C(C3([C])[C][C]C12[C])([O])O4)[C][O];335.236:[C]([C])C1([C])[C][C]C2([C])[C]([C][C]3C(=[C]C2([O])O3)[C]4O[C]([C])[C]([C])O4)[C]1;336.2381:[C]([C])C1([C])[C]([C][C]2C(=[C]C1([O])O2)[C]3O[C]([C])[C]([C])O3)[C]=[C][C]([C])[C];353.2472:[C]1[C]C([C]([C])[C])=C2[C]3[C][C]4C(=[C][C](C3([C])[C][C]C12[C])O4)[C]O[C]([C])[C][C];354.2513:[C]1[C]C([C]([C])[C])=C2[C]3[C][C]4C(=[C][C](C3([C])[C][C]C12[C])O4)[C]O[C]([C])[C][C];355.2617:[C]1[C]C([C]([C])[C])=C2[C]3[C][C]4C(=[C][C](C3([C])[C][C]C12[C])O4)[C]O[C]([C])[C][C];356.2691:[C]1[C]C([C]([C])[C])=C2[C]3[C][C]4C(=[C][C](C3([C])[C][C]C12[C])O4)[C]O[C]([C])[C][C];371.2577:[C]1[C]C([C]([C])[C])=C2[C]3[C][C]4C(=[C][C](C3([C])[C][C]C12[C])O4)[C]5O[C]([C])[C]([C])O5;372.2629:[C]1[C]C([C]([C])[C])=C2[C]3[C][C]4C(=[C][C](C3([C])[C][C]C12[C])O4)[C]5O[C]([C])[C]([C])O5 388.261359632 CNP0071504 C24H36O4 81.0703:[C6H7+H]+H+;83.0481:[C5H9O-2H]+;85.065:[C5H9O]+;89.0595:[C4H8O2]+H+;91.0537:[C7H9-2H]+;93.0701:[C7H9]+;95.0496:[C6H9O-2H]+;95.0855:[C7H9+H]+H+;96.0881:[C7H9+2H]+H+;105.0695:[C8H11-2H]+;107.085:[C8H11]+;109.0653:[C7H10O-H]+;109.1012:[C8H11+H]+H+;119.0854:[C9H13-2H]+;121.101:[C9H14-H]+;133.1015:[C10H15-2H]+;135.1178:[C10H16-H]+;145.1012:[C11H15-2H]+;146.1032:[C11H15-H]+;147.1172:[C11H15]+;158.104:[C8H12O3+H]+H+;159.1157:[C12H17-2H]+;160.1204:[C12H17-H]+;161.1328:[C12H17]+;173.1319:[C13H19-2H]+;174.1337:[C13H19-H]+;175.1507:[C13H19]+;177.1283:[C12H18O-H]+;187.1476:[C14H21-2H]+;189.1648:[C14H22-H]+;193.1222:[C12H16O2]+H+;195.1384:[C12H16O2+2H]+H+;211.1456:[C12H18O3]+H+;243.1374:[C16H20O2-H]+;245.1548:[C16H20O2]+H+;246.1567:[C16H20O2+H]+H+;257.1534:[C17H21O2]+;271.1695:[C18H24O2-H]+;285.185:[C19H25O2]+;293.1862:[C17H24O4]+H+;297.1854:[C20H27O2-2H]+;317.2258:[C20H28O3]+H+;318.2306:[C20H28O3+H]+H+;335.236:[C20H29O4+H]+H+;336.2381:[C20H29O4+2H]+H+;353.2472:[C24H35O2-2H]+;354.2513:[C24H35O2-H]+;355.2617:[C24H35O2]+;356.2691:[C24H35O2]+H+;371.2577:[C24H34O3]+H+;372.2629:[C24H34O3+H]+H+ UHFFFAOYSA MOXLDRPILCQQSB 843.2188291186557 81.0703_105.5;83.0481_26.1;85.065_34.4;89.0595_28.9;91.0537_61.1;93.0701_88.8;95.0496_27.8;95.0855_188.7;96.0881_45.5;105.0695_116.6;107.085_43.3;109.0653_34.4;109.1012_83.3;119.0854_105.5;121.101_32.7;133.1015_88.8;135.1178_61.1;145.1012_116.6;146.1032_22.2;147.1172_111.0;158.104_22.8;159.1157_88.8;160.1204_22.8;161.1328_44.4;173.1319_52.2;174.1337_25.5;175.1507_27.2;177.1283_36.6;187.1476_25.5;189.1648_24.4;193.1222_122.1;195.1384_24.4;211.1456_46.6;243.1374_36.6;245.1548_188.7;246.1567_61.1;257.1534_25.0;271.1695_166.5;285.185_28.3;293.1862_40.5;297.1854_54.9;317.2258_105.5;318.2306_31.1;335.236_505.1;336.2381_127.7;353.2472_999.0;354.2513_210.9;355.2617_172.1;356.2691_53.3;371.2577_444.0;372.2629_66.6 51 105 873 873_CNP0071504 0.8187137768375644 0.7099049186695953 InChI=1S/C24H36O4/c1-22(2)17-8-6-14-15-7-5-13-12-28-21(27)20(13)24(15,4)19(26)11-16(14)23(17,3)10-9-18(22)25/h5,14-17,19-21,26-27H,6-12H2,1-4H3 1492.0;796.0;696.0;1492.0;1056.0;1392.0;1392.0;1492.0;1492.0;1392.0;1244.0;1492.0;1044.0;1144.0;1492.0;1156.0;1492.0;1492.0;1244.0;1756.0;796.0;1639.0;1244.0;1539.0;1044.0;1539.0;1392.0;1392.0;1592.0;1492.0;1256.0;1492.0;1156.0;1156.0;1392.0;1244.0;1144.0;796.0;696.0;1068.0;1392.0;1392.0;1492.0;720.0;820.0;920.0;1080.0;360.0;460.0 2 81.0703:[C]([C])[C]([C])[C][C];83.0481:C([C])([C]([C])[C])=O;85.065:C([C])([C]([C])[C])=O;93.0701:[C]1[C][C][C][C]([C])[C]1;95.0496:[C][C]=C1[C]O[C][C]1;95.0855:[C]1[C][C][C][C]([C])[C]1;96.0881:[C]([C][C])[C][C]([C])[C];107.085:[C]1[C][C][C]([C])[C]([C])[C]1;109.0653:[C]([C][C]=O)[C]([C])[C][C];109.1012:[C]1[C][C][C]([C])[C]([C])[C]1;121.0637:[C]1[C]C([C]([C])[C][C]1[C])=O;121.101:[C]1[C][C][C]C([C])([C][C])[C]1;123.0805:[C]1[C]C([C]([C])[C][C]1[C])=O;125.0959:[C]1[C]C([C]([C])[C][C]1[C])=O;132.09:[C]([C][C]([C])[C][O])([O])O[C];135.0804:[C]1[C]=C2[C]O[C][C]2[C]([C])[C]1;135.1178:[C]1[C][C][C][C]([C])[C]1[C]([C])[C];146.1032:[C]([C])([C]([C])[C][C]([O])O[C])[O];149.0953:[C]([C])[C]1[C]([C])C([C][C][C]1[C])=O;158.104:[C]1[C]O[C]([C]1[C]([C])[C]([C])[O])[O];165.1261:[C]([C])[C]1C([C])([C])C([C][C][C]1[C])=O;174.1337:[C]1[C][C][C]C2([C])[C][C][C]C([C])([C])[C]12;175.1124:[C]1[C][C][C]C2([C])[C][C]C([C]([C])[C]12)=O;175.1507:[C]1[C][C][C]C2([C])[C][C][C]C([C])([C])[C]12;177.1283:[C]1[C][C][C]C2([C])[C][C]C([C]([C])[C]12)=O;189.1648:[C]1[C][C][C]([C])C2([C])[C][C][C]C([C])([C])[C]12;193.1222:[C][C][C][C]([C])[C]([C])[C]1C(=[C])[C]O[C]1[O];195.1384:[C]1[C]C(C([C])([C])[C]C1([C])[C][C][C][O])=O;203.1431:[C]1[C][C]([C])[C]C2([C])[C][C]C(C([C])([C])[C]12)=O;211.1456:C1(=[C])[C]O[C]([C]1C([C])([C]([C])[C][C])[C][O])[O];215.1438:[C]1[C][C][C]([C][C])C2([C])[C][C]C(C([C])([C])[C]12)=O;229.1612:[C]1[C]=[C][C]C2([C])[C]1[C]3[C][C][C][C]([C])[C]3[C][C]2[O];271.1695:[C]1[C]=C2[C]O[C]([C]2C3([C])[C]1[C]4[C][C][C][C]([C])[C]4[C][C]3)[O];285.185:[C]1[C]=C2[C]O[C]([C]2C3([C])[C]1[C]4[C][C][C]C([C])([C])[C]4[C][C]3)[O];293.1862:[C]1[C]=C2[C]O[C]([C]2C([C])([C]1)[C]([C][C][C]([C])[C][C][C]=O)[O])[O];311.1992:[C]1[C]=[C][C]C2([C])[C]1[C]3[C][C][C]4[C]([C])C([C][C]C4([C])[C]3[C][C]2[O])=O;312.2042:[C]1[C]=[C][C]C2([C])[C]1[C]3[C][C][C]4[C]([C])C([C][C]C4([C])[C]3[C][C]2[O])=O;317.2258:[C]1[C]=C2[C]O[C]([C]2C3([C])[C]1[C]4[C][C][C]C([C])([C][C])[C]4[C][C]3[O])[O];318.2306:[C]1[C]=C2[C]O[C]([C]2C3([C])[C]1[C]4[C][C][C]C([C])([C][C])[C]4[C][C]3[O])[O];325.254:[C]1[C]=C([C])[C]C2([C])[C]1[C]3[C][C][C]4C([C])([C])C([C][C]C4([C])[C]3[C][C]2)=O;335.236:[C]1[C]C(C([C])([C])[C]([C])C1([C])[C][C][C]([C]([C])[C]2C(=[C])[C]O[C]2[O])[O])=O;336.2381:[C]1[C][C][C]([C][C]([C]([C])[C][C]([O])O[C])[O])C2([C])[C][C]C(C([C])([C])[C]12)=O;338.258:[C]1[C][C][C]([C][C]([C]([C])[C][C]([O])O[C])[O])C2([C])[C][C]C(C([C])([C])[C]12)=O;353.2472:[C]1[C]=C2[C]O[C][C]2C3([C])[C]1[C]4[C][C][C]5C([C])([C])C([C][C]C5([C])[C]4[C][C]3)=O;354.2513:[C]1[C]=C2[C]O[C][C]2C3([C])[C]1[C]4[C][C][C]5C([C])([C])C([C][C]C5([C])[C]4[C][C]3)=O;355.2617:[C]1[C]=C2[C]O[C][C]2C3([C])[C]1[C]4[C][C][C]5C([C])([C])C([C][C]C5([C])[C]4[C][C]3)=O;356.2691:[C]1[C]=C([C])[C]([C][O])C2([C])[C]1[C]3[C][C][C]4C([C])([C])C([C][C]C4([C])[C]3[C][C]2)=O;371.2577:[C]1[C]=C2[C]O[C]([C]2C3([C])[C]1[C]4[C][C][C]5C([C])([C])C([C][C]C5([C])[C]4[C][C]3)=O)[O];372.2629:[C]1[C]=C2[C]O[C]([C]2C3([C])[C]1[C]4[C][C][C]5C([C])([C])C([C][C]C5([C])[C]4[C][C]3)=O)[O] 388.261359632 CNP0018151 C24H36O4 81.0703:[C6H10-H]+;83.0481:[C5H8O-H]+;85.065:[C5H8O]+H+;93.0701:[C7H10-H]+;95.0496:[C6H6O]+H+;95.0855:[C7H10]+H+;96.0881:[C7H12]+;107.085:[C8H12-H]+;109.0653:[C7H10O-H]+;109.1012:[C8H12]+H+;121.0637:[C8H11O-2H]+;121.101:[C9H14-H]+;123.0805:[C8H11O]+;125.0959:[C8H11O+H]+H+;132.09:[C6H10O3+H]+H+;135.0804:[C9H9O+H]+H+;135.1178:[C10H16-H]+;146.1032:[C7H12O3+H]+H+;149.0953:[C10H15O-2H]+;158.104:[C8H12O3+H]+H+;165.1261:[C11H18O-H]+;174.1337:[C13H20-2H]+;175.1124:[C12H17O-2H]+;175.1507:[C13H20-H]+;177.1283:[C12H17O]+;189.1648:[C14H22-H]+;193.1222:[C12H17O2]+;195.1384:[C12H19O2]+;203.1431:[C14H21O-2H]+;211.1456:[C12H17O3+H]+H+;215.1438:[C15H21O-2H]+;229.1612:[C16H22O-H]+;271.1695:[C18H24O2-H]+;285.185:[C19H26O2-H]+;293.1862:[C17H24O4]+H+;311.1992:[C21H29O2-2H]+;312.2042:[C21H29O2-H]+;317.2258:[C20H30O3-H]+;318.2306:[C20H30O3]+;325.254:[C23H32O]+H+;335.236:[C20H30O4]+H+;336.2381:[C20H32O4]+;338.258:[C20H32O4+H]+H+;353.2472:[C24H32O2]+H+;354.2513:[C24H32O2+H]+H+;355.2617:[C24H32O2+2H]+H+;356.2691:[C24H35O2]+H+;371.2577:[C24H34O3]+H+;372.2629:[C24H34O3+H]+H+ UHFFFAOYSA DRAYMSMYRZWEJR 839.0105713375754 81.0703_105.5;83.0481_26.1;85.065_34.4;93.0701_88.8;95.0496_27.8;95.0855_188.7;96.0881_45.5;107.085_43.3;109.0653_34.4;109.1012_83.3;121.0637_27.8;121.101_32.7;123.0805_46.6;125.0959_47.7;132.09_32.2;135.0804_25.5;135.1178_61.1;146.1032_22.2;149.0953_48.3;158.104_22.8;165.1261_22.8;174.1337_25.5;175.1124_53.3;175.1507_27.2;177.1283_36.6;189.1648_24.4;193.1222_122.1;195.1384_24.4;203.1431_27.8;211.1456_46.6;215.1438_23.9;229.1612_28.9;271.1695_166.5;285.185_28.3;293.1862_40.5;311.1992_55.5;312.2042_23.3;317.2258_105.5;318.2306_31.1;325.254_30.0;335.236_505.1;336.2381_127.7;338.258_22.8;353.2472_999.0;354.2513_210.9;355.2617_172.1;356.2691_53.3;371.2577_444.0;372.2629_66.6 49 105 873 873_CNP0018151 0.8532875296291497 0.7049008102094453 InChI=1S/C24H36O4/c1-9-15(2)11-19(6)23(26)20(7)13-17(4)10-16(3)12-18(5)21-14-22(25)24(8,27)28-21/h10,12-15,17,19,27H,9,11H2,1-8H3 696.0;960.0;1060.0;1420.0;1320.0;796.0;1224.0;1324.0;1056.0;796.0;796.0;696.0;1160.0;1056.0;960.0;796.0;696.0;1256.0;1156.0;1056.0;796.0;1156.0;1420.0;896.0;1160.0;796.0;960.0;1520.0;1420.0;1320.0;1056.0;1320.0;696.0;1256.0;1056.0;1056.0;796.0;1156.0;696.0;1044.0;1144.0;1056.0;796.0;1508.0;1420.0;1256.0;1056.0;1256.0;708.0;808.0;908.0;1056.0;1056.0;1256.0;1256.0;1256.0;1156.0;1156.0;1256.0;1203.0;1103.0;1080.0;1080.0;360.0;460.0 2 81.0703:C([C])(=[C])[C]=[C][C];83.0481:[C]([C])C([C][C])=O;85.065:[C]([C])C([C][C])=O;91.0537:[C]([C])[C]=C([C])[C]=[C];93.0701:[C]([C])[C]=C([C])[C]=[C];95.0496:[C]([C])[C]=C([C])[C]=O;95.0855:C([C])(=[C][C]([C])[C])[C];96.0881:C([C])(=[C][C]([C])[C])[C];105.0695:C([C])(=[C])[C]=C([C])[C]=[C];107.085:[C]([C])=[C][C]([C])[C]=[C][C];109.0653:[C]([C])([C])C(C([C])=[C])=O;109.1012:[C]([C])=[C][C]([C])[C]=[C][C];119.0854:C([C])(=[C][C]([C])[C]=[C][C])[C];121.0637:C([C])(=[C])[C]=C([C])C(=[C])[O];121.101:C([C])(=[C][C]([C])[C]=[C][C])[C];123.0805:[C]([C])[C]=C([C])C([C][C])=O;125.0959:[C]([C])[C]=C([C])C([C][C])=O;131.0858:C([C])(=[C][C][C])[C]=C([C])[C]=[C];132.09:C([C])(=[C][C][C])[C]=C([C])[C]=[C];133.1015:C([C])(=[C][C][C])[C]=C([C])[C]=[C];135.0804:[C]([C])=[C][C]([C])[C]=C([C])[C]=O;135.1178:C([C])(=[C][C][C])[C]=C([C])[C]=[C];145.1012:C([C])(=[C][C]([C])[C])[C]=C([C])[C]=[C];146.1032:C([C])(=[C][C]([C])[C]=[C][C])[C]=[C][C];147.0794:C([C])(=[C][C]([C])[C]=C([C])[C]=O)[C];147.1172:C([C])(=[C][C]([C])[C]=[C][C])[C]=[C][C];149.0953:C([C])(=[C][C]([C])[C]=C([C])[C]=O)[C];158.104:C([C])(=[C][C]([C])[C]=[C][C])[C]=C([C])[C];159.1157:C([C])(=[C][C]([C])[C]=[C][C])[C]=C([C])[C];160.1204:C([C])(=[C][C]([C])[C]=[C][C])[C]=C([C])[C];161.0945:C([C])(=[C][C][C])[C]=C([C])[C]=[C][C]=O;161.1328:C([C])(=[C][C]([C])[C]=[C][C])[C]=C([C])[C];165.1261:[C]([C])=[C][C]([C])[C]=C([C])C([C][C])=O;171.1157:C([C])(=[C][C]([C])[C]=[C][C])[C]=C([C])[C]=[C];173.1319:C([C])(=[C][C]([C])[C]=[C][C])[C]=C([C])[C]=[C];174.1337:C([C])(=[C][C]([C])[C]=[C][C])[C]=C([C])[C]=[C];175.1124:C([C])(=[C][C]([C])[C]=C([C])[C]=O)[C]=[C][C];175.1507:C([C])(=[C][C]([C])[C]=[C][C])[C]=C([C])[C]=[C];177.1283:C([C])(=[C][C]([C])[C]=C([C])[C]=O)[C]=[C][C];193.1222:C([C])(=[C][C][C])[C]=C([C])C(=[C])O[C]([C])[O];195.1384:C([C])(=[C][C][C])[C]=C([C])C(=[C])O[C]([C])[O];201.1263:C([C])(=[C][C]([C])[C]=[C][C])[C]=C([C])[C]=[C][C]=O;203.1431:C([C])(=[C][C]([C])[C]=C([C])C([C][C])=O)[C]=[C][C];211.1456:C([C])(=[C][C][C])[C]=C([C])[C]OC([C])([C]=O)[O];215.1438:C([C])(=[C][C]([C])[C]=C([C])C([C][C])=O)[C]=C([C])[C];227.1425:C([C])(=[C][C]([C])[C]=C([C])C([C][C])=O)[C]=C([C])[C]=[C];229.1612:C([C])(=[C][C]([C])[C]=C([C])C([C][C])=O)[C]=C([C])[C]=[C];241.1589:C([C])(=[C][C]([C])[C]=C([C])C([C]([C])[C])=O)[C]=C([C])[C]=[C];243.1374:C([C])(=[C][C]([C])[C]=[C][C])[C]=C([C])C1=[C]C([C]([C])O1)=O;245.1548:C([C])(=[C][C]([C])[C]=[C][C])[C]=C([C])C1=[C]C([C]([C])O1)=O;246.1567:C([C])(=[C][C]([C])[C]=[C][C])[C]=C([C])C1=[C]C([C]([C])O1)=O;257.1534:C([C])(=[C][C]([C])[C]=C([C])C([C][C])=O)[C]=C([C])[C]=[C][C]=O;271.1695:C([C])(=[C][C]([C])[C]=C([C])C([C]([C])[C])=O)[C]=C([C])[C]=[C][C]=O;285.185:[C]([C])[C][C]([C])C(C([C])=[C][C]([C])[C]=C([C])[C]=C([C])C(=[C])[O])=O;297.1854:[C]([C])[C][C]([C])C(C([C])=[C][C]([C])[C]=C([C])[C]=C([C])[C]=[C][C]=O)=O;311.1992:[C]([C])([C])[C][C]([C])C(C([C])=[C][C]([C])[C]=C([C])[C]=C([C])[C]=[C][C]=O)=O;312.2042:[C]([C])([C])[C][C]([C])C(C([C])=[C][C]([C])[C]=C([C])[C]=C([C])[C]=[C][C]=O)=O;317.2258:[C]([C])[C][C]([C])C(C([C])=[C][C]([C])[C]=C([C])[C]=C([C])C(=[C][C]=O)[O])=O;318.2306:[C]([C])[C][C]([C])C(C([C])=[C][C]([C])[C]=C([C])[C]=C([C])C(=[C][C]=O)[O])=O;353.2472:[C]([C])[C]([C])[C][C]([C])C(C([C])=[C][C]([C])[C]=C([C])[C]=C([C])C1=[C][C][C]([C])O1)=O;354.2513:[C]([C])[C]([C])[C][C]([C])C(C([C])=[C][C]([C])[C]=C([C])[C]=C([C])C1=[C][C][C]([C])O1)=O;355.2617:[C]([C])[C]([C])[C][C]([C])C(C([C])=[C][C]([C])[C]=C([C])[C]=C([C])[C]=[C]C([C][C])=O)=O;356.2691:[C]([C])[C]([C])[C][C]([C])C(C([C])=[C][C]([C])[C]=C([C])[C]=C([C])[C]=[C]C([C][C])=O)=O;371.2577:[C]([C])[C]([C])[C][C]([C])C(C([C])=[C][C]([C])[C]=C([C])[C]=C([C])C1=[C]C([C]([C])O1)=O)=O;372.2629:[C]([C])[C]([C])[C][C]([C])C(C([C])=[C][C]([C])[C]=C([C])[C]=C([C])C1=[C]C([C]([C])O1)=O)=O 388.261359632 CNP0434134 C24H36O4 81.0703:[C6H8]+H+;83.0481:[C5H7O]+;85.065:[C5H7O+H]+H+;91.0537:[C7H8-H]+;93.0701:[C7H8]+H+;95.0496:[C6H8O-H]+;95.0855:[C7H10]+H+;96.0881:[C7H10+H]+H+;105.0695:[C8H9]+;107.085:[C8H12-H]+;109.0653:[C7H10O-H]+;109.1012:[C8H12]+H+;119.0854:[C9H13-2H]+;121.0637:[C8H9O]+;121.101:[C9H13]+;123.0805:[C8H12O-H]+;125.0959:[C8H12O]+H+;131.0858:[C10H13-2H]+;132.09:[C10H13-H]+;133.1015:[C10H13]+;135.0804:[C9H12O-H]+;135.1178:[C10H13+H]+H+;145.1012:[C11H14-H]+;146.1032:[C11H16-2H]+;147.0794:[C10H13O-2H]+;147.1172:[C11H16-H]+;149.0953:[C10H13O]+;158.104:[C12H16-2H]+;159.1157:[C12H16-H]+;160.1204:[C12H16]+;161.0945:[C11H13O]+;161.1328:[C12H16]+H+;165.1261:[C11H16O]+H+;171.1157:[C13H17-2H]+;173.1319:[C13H17]+;174.1337:[C13H17]+H+;175.1124:[C12H16O-H]+;175.1507:[C13H17+H]+H+;177.1283:[C12H16O]+H+;193.1222:[C12H17O2]+;195.1384:[C12H17O2+H]+H+;201.1263:[C14H17O]+;203.1431:[C14H20O-H]+;211.1456:[C12H16O3+2H]+H+;215.1438:[C15H20O-H]+;227.1425:[C16H21O-2H]+;229.1612:[C16H21O]+;241.1589:[C17H23O-2H]+;243.1374:[C16H19O2]+;245.1548:[C16H19O2+H]+H+;246.1567:[C16H19O2+2H]+H+;257.1534:[C17H21O2]+;271.1695:[C18H23O2]+;285.185:[C19H27O2-2H]+;297.1854:[C20H27O2-2H]+;311.1992:[C21H29O2-2H]+;312.2042:[C21H29O2-H]+;317.2258:[C20H27O3+H]+H+;318.2306:[C20H27O3+2H]+H+;353.2472:[C24H34O2-H]+;354.2513:[C24H34O2]+;355.2617:[C24H35O2]+;356.2691:[C24H35O2]+H+;371.2577:[C24H34O3]+H+;372.2629:[C24H34O3+H]+H+ UHFFFAOYSA SQFWAARIQWJLTA 833.096399188925 81.0703_105.5;83.0481_26.1;85.065_34.4;91.0537_61.1;93.0701_88.8;95.0496_27.8;95.0855_188.7;96.0881_45.5;105.0695_116.6;107.085_43.3;109.0653_34.4;109.1012_83.3;119.0854_105.5;121.0637_27.8;121.101_32.7;123.0805_46.6;125.0959_47.7;131.0858_138.8;132.09_32.2;133.1015_88.8;135.0804_25.5;135.1178_61.1;145.1012_116.6;146.1032_22.2;147.0794_72.2;147.1172_111.0;149.0953_48.3;158.104_22.8;159.1157_88.8;160.1204_22.8;161.0945_26.6;161.1328_44.4;165.1261_22.8;171.1157_26.6;173.1319_52.2;174.1337_25.5;175.1124_53.3;175.1507_27.2;177.1283_36.6;193.1222_122.1;195.1384_24.4;201.1263_38.3;203.1431_27.8;211.1456_46.6;215.1438_23.9;227.1425_54.9;229.1612_28.9;241.1589_55.5;243.1374_36.6;245.1548_188.7;246.1567_61.1;257.1534_25.0;271.1695_166.5;285.185_28.3;297.1854_54.9;311.1992_55.5;312.2042_23.3;317.2258_105.5;318.2306_31.1;353.2472_999.0;354.2513_210.9;355.2617_172.1;356.2691_53.3;371.2577_444.0;372.2629_66.6 65 105 873 873_CNP0434134 0.8105459489708042 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0.802332001387611 0.6841729608074584 InChI=1S/C24H36O4/c1-15(25)28-14-22(3)17-10-13-23(4)18(21(17,2)12-11-19(22)26)8-6-16-7-9-20(27)24(16,23)5/h7,9,16-18,20,27H,6,8,10-14H2,1-5H3 1256.0;1044.0;1144.0;1156.0;1056.0;796.0;1256.0;1392.0;1156.0;1056.0;796.0;1256.0;1244.0;796.0;696.0;1244.0;1156.0;1056.0;1244.0;1056.0;1044.0;796.0;1156.0;1056.0;1244.0;1056.0;696.0;1156.0;1056.0;1244.0;1056.0;796.0;1539.0;1439.0;1244.0;696.0;1156.0;1244.0;1244.0;1492.0;1244.0;1244.0;1392.0;908.0;1044.0;1044.0;1392.0;1392.0;1203.0;1103.0;1103.0;1203.0;360.0;460.0 2 81.0703:[C]1=[C][C][C]([C])[C]1;83.0481:[C][C]C([C][C])=O;85.065:[C][C]C([C][C])=O;91.0537:[C]1=[C][C]([C])[C]([C])[C]1;93.0701:[C]1=[C][C]([C])[C]([C])[C]1;95.0496:[C]1=[C][C][C]([C])[C]1[O];95.0855:[C]1=[C][C]([C])[C]([C])[C]1;96.0881:[C]([C])[C][C]([C])[C][C];105.0695:[C][C][C]1[C]=[C][C][C]1[C];107.085:[C][C][C]1[C]=[C][C][C]1[C];109.0653:[C]1=[C][C]([C])[C]([C])[C]1[O];109.1012:[C][C][C]1[C]=[C][C][C]1[C];121.0637:[C]1[C]C([C]([C])[C][C]1[C])=O;123.0805:[C][C][C]1[C]=[C][C]([C]1[C])[O];125.0959:[C][C][C]1[C]=[C][C]([C]1[C])[O];135.0804:[C]1[C]C([C]([C])[C]([C])[C]1[C])=O;145.1012:[C]1[C][C]2[C]=[C][C]C2([C])[C]([C])[C]1;146.1032:[C]1[C][C]2[C]=[C][C]C2([C])[C]([C])[C]1;147.0794:[C]1[C][C]2[C]=[C][C](C2([C])[C][C]1)[O];147.1172:[C]1[C][C]2[C]=[C][C]C2([C])[C]([C])[C]1;149.0953:[C]1[C][C]2[C]=[C][C](C2([C])[C][C]1)[O];158.104:[C][C]C([C]([C])[C]OC([C])=O)=O;159.1157:[C]1[C][C]2[C]=[C][C]C2([C])C([C])([C])[C]1;160.1204:[C]1[C][C]2[C]=[C][C]C2([C])C([C])([C])[C]1;161.0945:[C]1[C][C]2[C]=[C][C](C2([C])[C]([C])[C]1)[O];161.1328:[C]1[C][C]2[C]=[C][C]C2([C])C([C])([C])[C]1;165.1261:[C]1[C][C]2[C]=[C][C](C2([C])[C]([C])[C]1)[O];173.1319:[C]1[C][C]2[C]=[C][C]C2([C])C([C])([C][C])[C]1;174.1337:[C]1[C][C]2[C]=[C][C]C2([C])C([C])([C][C])[C]1;175.1124:[C]1[C][C]2[C]=[C][C](C2([C])[C]([C][C])[C]1)[O];175.1507:[C]1[C][C]2[C]=[C][C]C2([C])C([C])([C][C])[C]1;177.1283:[C]1[C][C]2[C]=[C][C](C2([C])C([C])([C])[C]1)[O];193.1222:[C]1[C]C(C([C])([C]O[C][C])[C]([C])[C]1[C])=O;195.1384:[C]1[C]C(C([C])([C]O[C][C])[C]([C])[C]1[C])=O;203.1431:[C]1[C]C([C]([C])[C]2[C][C][C]([C])[C]([C])C12[C])=O;211.1456:[C]1[C]C(C([C])([C]OC([C])=O)[C]([C])[C]1[C])=O;213.1642:[C]1[C][C]2[C]=[C][C]C2([C])C3([C])[C][C][C][C]([C])[C]13;215.1438:[C]1[C][C]2[C]=[C][C](C2([C])C3([C])[C][C][C][C][C]13)[O];229.1612:[C]1[C][C]2[C]=[C][C](C2([C])C3([C])[C][C][C][C]([C])[C]13)[O];246.1567:[C]1=[C][C]([C])C([C])([C]1[O])[C]([C])[C]([C])[C]([C])[C][C][C]=O;271.1695:[C]1[C][C]2[C]=[C][C](C2([C])C3([C])[C][C][C][C]([C][C][C]=O)[C]13)[O];285.185:[C]1=[C][C]C([C])([C]1[O])C2([C])[C][C][C]3C([C])([C][C]C([C]3[C])=O)[C]2;293.1862:[C]1=[C][C]C([C])([C]1[O])[C]([C])[C][C][C]C([C])([C]OC([C])=O)[C]=O;312.2042:[C]1[C][C]2[C]=[C][C](C2([C])C3([C])[C][C][C]4[C]([C][C]C(C4([C])[C])=O)[C]13)[O];317.2258:[C]1[C][C][C]([C])C2([C])[C][C][C]3C([C])([C][C]C(C3([C])[C]O[C]=O)=O)[C]12;318.2306:[C]1[C][C][C]([C])C2([C])[C][C][C]3C([C])([C][C]C(C3([C])[C]O[C]=O)=O)[C]12;335.236:[C]1[C][C](C([C])([C])[C]([C])C1([C])[C]([C])[C][O])C([C])([C]OC([C])=O)C([C])=O;336.2381:[C]1[C][C](C([C])([C])[C]([C])C1([C])[C]([C])[C][O])C([C])([C]OC([C])=O)C([C])=O;353.2472:[C]1[C][C]2[C]=[C][C]C2([C])C3([C])[C][C][C]4C([C])([C][C]C(C4([C])[C]O[C][C])=O)[C]13;354.2513:[C]1[C][C]2[C]=[C][C]C2([C])C3([C])[C][C][C]4C([C])([C][C]C(C4([C])[C]O[C][C])=O)[C]13;355.2617:[C]1[C][C]2[C]=[C][C]C2([C])C3([C])[C][C][C]4C([C])([C][C]C(C4([C])[C]O[C][C])=O)[C]13;356.2691:[C]1[C][C]2[C]=[C][C]C2([C])C3([C])[C][C][C]4C([C])([C][C]C(C4([C])[C]O[C][C])=O)[C]13;371.2577:[C]1[C][C]2[C]=[C][C]C2([C])C3([C])[C][C][C]4C([C])([C][C]C(C4([C])[C]OC([C])=O)=O)[C]13;372.2629:[C]1[C][C]2[C]=[C][C]C2([C])C3([C])[C][C][C]4C([C])([C][C]C(C4([C])[C]OC([C])=O)=O)[C]13 388.261359632 CNP0227567 C24H36O4 81.0703:[C6H6+2H]+H+;83.0481:[C5H7O]+;85.065:[C5H7O+H]+H+;91.0537:[C7H8-H]+;93.0701:[C7H8]+H+;95.0496:[C6H8O-H]+;95.0855:[C7H8+2H]+H+;96.0881:[C7H12]+;105.0695:[C8H10-H]+;107.085:[C8H10]+H+;109.0653:[C7H10O-H]+;109.1012:[C8H10+2H]+H+;121.0637:[C8H11O-2H]+;123.0805:[C8H12O-H]+;125.0959:[C8H12O]+H+;135.0804:[C9H13O-2H]+;145.1012:[C11H14-H]+;146.1032:[C11H14]+;147.0794:[C10H13O-2H]+;147.1172:[C11H14]+H+;149.0953:[C10H13O]+;158.104:[C8H12O3+H]+H+;159.1157:[C12H16-H]+;160.1204:[C12H16]+;161.0945:[C11H15O-2H]+;161.1328:[C12H16]+H+;165.1261:[C11H16O]+H+;173.1319:[C13H18-H]+;174.1337:[C13H18]+;175.1124:[C12H17O-2H]+;175.1507:[C13H18]+H+;177.1283:[C12H18O-H]+;193.1222:[C12H18O2-H]+;195.1384:[C12H18O2]+H+;203.1431:[C14H21O-2H]+;211.1456:[C12H18O3]+H+;213.1642:[C16H22-H]+;215.1438:[C15H21O-2H]+;229.1612:[C16H23O-2H]+;246.1567:[C16H23O2-H]+;271.1695:[C18H25O2-2H]+;285.185:[C19H27O2-2H]+;293.1862:[C17H24O4]+H+;312.2042:[C21H30O2-2H]+;317.2258:[C20H29O3]+;318.2306:[C20H29O3]+H+;335.236:[C20H31O4]+;336.2381:[C20H31O4]+H+;353.2472:[C24H34O2-H]+;354.2513:[C24H34O2]+;355.2617:[C24H34O2]+H+;356.2691:[C24H34O2+H]+H+;371.2577:[C24H34O3]+H+;372.2629:[C24H34O3+H]+H+ UHFFFAOYSA DLHMIGHUNOKCMU 808.5989146497957 81.0703_105.5;83.0481_26.1;85.065_34.4;91.0537_61.1;93.0701_88.8;95.0496_27.8;95.0855_188.7;96.0881_45.5;105.0695_116.6;107.085_43.3;109.0653_34.4;109.1012_83.3;121.0637_27.8;123.0805_46.6;125.0959_47.7;135.0804_25.5;145.1012_116.6;146.1032_22.2;147.0794_72.2;147.1172_111.0;149.0953_48.3;158.104_22.8;159.1157_88.8;160.1204_22.8;161.0945_26.6;161.1328_44.4;165.1261_22.8;173.1319_52.2;174.1337_25.5;175.1124_53.3;175.1507_27.2;177.1283_36.6;193.1222_122.1;195.1384_24.4;203.1431_27.8;211.1456_46.6;213.1642_30.0;215.1438_23.9;229.1612_28.9;246.1567_61.1;271.1695_166.5;285.185_28.3;293.1862_40.5;312.2042_23.3;317.2258_105.5;318.2306_31.1;335.236_505.1;336.2381_127.7;353.2472_999.0;354.2513_210.9;355.2617_172.1;356.2691_53.3;371.2577_444.0;372.2629_66.6 54 105 873 873_CNP0227567 0.8751302295149074 0.6538594265443273 InChI=1S/C24H36O4/c1-15(12-13-27-18(4)25)8-9-20-17(3)16(2)14-22-21(20)10-11-23(24(22,6)7)28-19(5)26/h14-15,23H,8-13H2,1-7H3 1256.0;1256.0;808.0;448.0;1772.0;1572.0;1572.0;1572.0;1144.0;1572.0;1572.0;1044.0;1144.0;1784.0;1584.0;1584.0;1291.0;1244.0;1144.0;1044.0;1044.0;1144.0;1684.0;1572.0;1244.0;1044.0;1044.0;1144.0;2067.0;1244.0;1144.0;1044.0;1044.0;1784.0;1144.0;1684.0;1244.0;1044.0;1044.0;1144.0;1784.0;808.0;708.0;908.0;1572.0;1572.0;808.0;808.0;708.0;808.0;808.0;1291.0;808.0;1291.0;796.0;348.0;348.0;796.0;1244.0;796.0;1920.0;908.0;1056.0;1056.0;1224.0;1324.0;2284.0;1686.0;1586.0;1486.0;843.0;743.0 2 81.0703:[C]([C])[C][C]([C])[C];83.0481:[C]([C])([C]([C])[C])[O];85.065:[C]([C][C]([C])[C])[O];89.0595:[C]([C])OC([C])=O;91.0537:c([C])([c])c([C])[c][C];93.0701:c([C])([c])c([C])[c][C];95.0855:[C]([C])[c]c([C])[c][C];96.0881:[C]([C][C][C])[c][c][C];105.0695:c1([C])[c][c][c][c]c1[C];107.085:[C]([C])[c]c([C])c([C])[c];109.1012:[C]([C][C]([C])[C])[c][c][C];117.0691:c1([C])[c][c][c]c([C])c1[C];119.0854:c1([C])[c][c][c]c([C])c1[C];121.0637:[C]1[C][c][c]C([C])([C])[C]1[O];121.101:[C]1[C][c]c([c])C([C])([C])[C]1;123.0805:[C]1[C][c][c]C([C])([C])[C]1[O];125.0959:[C][C][C]([C])[C][C]O[C][C];129.0695:c1([C])[c][c]c([C])c([C])c1[C];130.0765:c1([C])[c][c]c([C])c([C])c1[C];131.0858:c1([C])[c][c]c([C])c([C])c1[C];132.09:c1([C])[c][c]c([C])c([C])c1[C];133.1015:c1([C])[c][c]c([C])c([C])c1[C];135.0804:[C]1[C][c]c([c])C([C])([C])[C]1[O];135.1178:[C]([C][C][C])[c]c([C])c([C])[c];143.0848:[C][C]c1c([C])c([C])c([C])[c][c]1;145.1012:[C][C]c1c([C])c([C])c([C])[c][c]1;146.1032:[C][C]c1c([C])c([C])c([C])[c][c]1;147.1172:[C][C]c1c([C])c([C])c([C])[c][c]1;149.0953:[C]1[C][c][c]C([C])([C])[C]1O[C][C];157.1019:c1([C])[c]c([c]c([C])c1[C])[C]([C])[C];158.104:c1([C])[c]c([c]c([C])c1[C])[C]([C])[C];159.1157:c1([C])[c]c([c]c([C])c1[C])[C]([C])[C];160.1204:c1([C])[c]c([c]c([C])c1[C])[C]([C])[C];161.0945:[C]1[C][c]c([c][c][C])C([C])([C])[C]1[O];161.1328:c1([C])[c]c([c]c([C])c1[C])[C]([C])[C];165.1261:[C]([C][C]([C])[C][C][O])[c]c([C])[c][C];171.1157:c1([C])[c]c(c([C])c([C])c1[C])[C]([C])[C];173.1319:c1([C])[c]c(c([C])c([C])c1[C])[C]([C])[C];174.1337:c1([C])[c]c(c([C])c([C])c1[C])[C]([C])[C];175.1507:c1([C])[c]c(c([C])c([C])c1[C])[C]([C])[C];177.1283:[C]([C][C]([C])[C][C][O])[c]c([C])c([C])[c];185.1314:[C]1[C]c2[c]c([C])c([C])[c]c2C([C])([C])[C]1;187.1476:[C]1[C]c2[c]c([C])c([C])[c]c2C([C])([C])[C]1;189.1648:[C]1[C]c2[c]c([C])c([C])[c]c2C([C])([C])[C]1;193.1222:[C]1[C]c([c][C])[c]C([C])([C])[C]1OC([C])=O;195.1384:[C]([C][C][C][C]OC([C])=O)[c]c([C])[c][C];199.1472:[C]1[C]c2c([C])c([C])c([C])[c]c2C([C])([C])[C]1;201.1263:[C]1[C]c2[c]c([C])c([C])[c]c2C([C])([C])[C]1[O];203.1431:[C]1[C]c2[c]c([C])c([C])[c]c2C([C])([C])[C]1[O];213.1642:[C]([C])c1c([C])c([C])[c]c2c1[C][C][C]C2([C])[C];215.1438:[C]1[C]c2c([C])c([C])c([C])[c]c2C([C])([C])[C]1[O];227.1425:[C]1[C]c2[c]c([C])c([C])[c]c2C([C])([C])[C]1O[C][C];229.1612:[C]([C])c1c([C])c([C])[c]c2c1[C][C][C](C2([C])[C])[O];241.1589:[C]1[C]c2c([C])c([C])c([C])[c]c2C([C])([C])[C]1O[C][C];243.1374:[C]1[C]c2c([C])c([C])[c][c]c2C([C])([C])[C]1OC([C])=O;245.1548:[C]1[C]c2[c]c([C])c([C])[c]c2C([C])([C])[C]1OC([C])=O;246.1567:[C]1[C]c2[c]c([C])c([C])[c]c2C([C])([C])[C]1OC([C])=O;257.1534:[C]([C])c1c([C])[c][c]c2c1[C][C][C](C2([C])[C])OC([C])=O;271.1695:[C]([C][C]([C])[C])c1c([C])c([C])[c][c]c1[C][C][C]OC([C])=O;285.185:[C]([C][C])c1c([C])c([C])[c]c2c1[C][C][C](C2([C])[C])OC([C])=O;293.1862:[C]([C][C]([C])[C][C]OC([C])=O)[c]c([C][C][C]OC([C])=O)[c][c];312.2042:[C]([C][C][C][C])c1c([C])c([C])[c]c2c1[C][C][C](C2([C])[C])OC([C])=O;317.2258:[C]([C][C]([C])[C][C][O])c1c([C])c([C])[c]c([c]1)C([C])([C])[C]OC([C])=O;318.2306:[C]([C][C]([C])[C][C][O])c1c([C])c([C])[c]c([c]1)C([C])([C])[C]OC([C])=O;335.236:[C]([C][C]([C])[C][C]OC([C])=O)[c]c1[C][C][C](C([C])([C])c1[c])OC([C])=O;336.2381:[C]([C][C]([C])[C][C]OC([C])=O)[c]c1[C][C][C](C([C])([C])c1[c])OC([C])=O;338.258:[C]([C][C]([C])[C][C]OC([C])=O)c([c][C])[c][C][C][C]([C]([C])[C])OC([C])=O;354.2513:[C]([C][C]([C])[C][C]O[C][C])c1c([C])c([C])[c]c2c1[C][C][C](C2([C])[C])O[C][C];355.2617:[C]([C][C]([C])[C][C]O[C][C])c1c([C])c([C])[c]c2c1[C][C][C](C2([C])[C])O[C][C];356.2691:[C]([C][C]([C])[C][C]O[C][C])c1c([C])c([C])[c]c2c1[C][C][C](C2([C])[C])O[C][C];371.2577:[C]([C][C]([C])[C][C]O[C][C])c1c([C])c([C])[c]c2c1[C][C][C](C2([C])[C])OC([C])=O;372.2629:[C]([C][C]([C])[C][C]O[C][C])c1c([C])c([C])[c]c2c1[C][C][C](C2([C])[C])OC([C])=O 388.261359632 CNP0324636 C24H36O4 81.0703:[C6H11-2H]+;83.0481:[C5H9O-2H]+;85.065:[C5H10O-H]+;89.0595:[C4H7O2+H]+H+;91.0537:[C7H9-2H]+;93.0701:[C7H9]+;95.0855:[C7H10]+H+;96.0881:[C7H11]+H+;105.0695:[C8H7+H]+H+;107.085:[C8H11]+;109.1012:[C8H13]+;117.0691:[C9H9]+;119.0854:[C9H9+H]+H+;121.0637:[C8H11O-2H]+;121.101:[C9H12]+H+;123.0805:[C8H11O]+;125.0959:[C8H15O-2H]+;129.0695:[C10H11-2H]+;130.0765:[C10H11-H]+;131.0858:[C10H11]+;132.09:[C10H11]+H+;133.1015:[C10H11+H]+H+;135.0804:[C9H12O-H]+;135.1178:[C10H15]+;143.0848:[C11H13-2H]+;145.1012:[C11H13]+;146.1032:[C11H13]+H+;147.1172:[C11H13+H]+H+;149.0953:[C10H14O-H]+;157.1019:[C12H15-2H]+;158.104:[C12H15-H]+;159.1157:[C12H15]+;160.1204:[C12H15]+H+;161.0945:[C11H15O-2H]+;161.1328:[C12H15+H]+H+;165.1261:[C11H18O-H]+;171.1157:[C13H17-2H]+;173.1319:[C13H17]+;174.1337:[C13H17]+H+;175.1507:[C13H17+H]+H+;177.1283:[C12H19O-2H]+;185.1314:[C14H18-H]+;187.1476:[C14H18]+H+;189.1648:[C14H18+2H]+H+;193.1222:[C12H16O2]+H+;195.1384:[C12H18O2]+H+;199.1472:[C15H20-H]+;201.1263:[C14H18O-H]+;203.1431:[C14H18O]+H+;213.1642:[C16H22-H]+;215.1438:[C15H20O-H]+;227.1425:[C16H21O-2H]+;229.1612:[C16H22O-H]+;241.1589:[C17H23O-2H]+;243.1374:[C16H20O2-H]+;245.1548:[C16H21O2]+;246.1567:[C16H21O2]+H+;257.1534:[C17H22O2-H]+;271.1695:[C18H25O2-2H]+;285.185:[C19H26O2-H]+;293.1862:[C17H24O4]+H+;312.2042:[C21H30O2-2H]+;317.2258:[C20H29O3]+;318.2306:[C20H29O3]+H+;335.236:[C20H30O4]+H+;336.2381:[C20H30O4+H]+H+;338.258:[C20H32O4+H]+H+;354.2513:[C24H36O2-2H]+;355.2617:[C24H36O2-H]+;356.2691:[C24H36O2]+;371.2577:[C24H36O3-H]+;372.2629:[C24H36O3]+ UHFFFAOYSA WFMVHLLHFZKMPG 772.7724609480317 81.0703_105.5;83.0481_26.1;85.065_34.4;89.0595_28.9;91.0537_61.1;93.0701_88.8;95.0855_188.7;96.0881_45.5;105.0695_116.6;107.085_43.3;109.1012_83.3;117.0691_26.6;119.0854_105.5;121.0637_27.8;121.101_32.7;123.0805_46.6;125.0959_47.7;129.0695_31.1;130.0765_22.8;131.0858_138.8;132.09_32.2;133.1015_88.8;135.0804_25.5;135.1178_61.1;143.0848_105.5;145.1012_116.6;146.1032_22.2;147.1172_111.0;149.0953_48.3;157.1019_94.4;158.104_22.8;159.1157_88.8;160.1204_22.8;161.0945_26.6;161.1328_44.4;165.1261_22.8;171.1157_26.6;173.1319_52.2;174.1337_25.5;175.1507_27.2;177.1283_36.6;185.1314_53.3;187.1476_25.5;189.1648_24.4;193.1222_122.1;195.1384_24.4;199.1472_47.2;201.1263_38.3;203.1431_27.8;213.1642_30.0;215.1438_23.9;227.1425_54.9;229.1612_28.9;241.1589_55.5;243.1374_36.6;245.1548_188.7;246.1567_61.1;257.1534_25.0;271.1695_166.5;285.185_28.3;293.1862_40.5;312.2042_23.3;317.2258_105.5;318.2306_31.1;335.236_505.1;336.2381_127.7;338.258_22.8;354.2513_210.9;355.2617_172.1;356.2691_53.3;371.2577_444.0;372.2629_66.6 72 105 873 873_CNP0324636 0.777129005276698 0.6513848160240089 InChI=1S/C24H36O4/c1-18(10-6-12-20(3)16-23(26)24(27)21(4)25)8-5-9-19(2)11-7-13-22-14-15-28-17-22/h5,8-9,12,14-15,17-18,23-24,26-27H,6-7,10-11,13,16H2,1-4H3 696.0;448.0;696.0;1191.0;2034.0;796.0;348.0;696.0;696.0;1772.0;796.0;348.0;696.0;1672.0;960.0;796.0;1060.0;1803.0;1772.0;1160.0;1160.0;696.0;796.0;1160.0;1803.0;712.0;960.0;1160.0;348.0;2034.0;348.0;1772.0;896.0;696.0;796.0;796.0;1772.0;896.0;348.0;796.0;448.0;2034.0;1772.0;796.0;908.0;708.0;2034.0;796.0;348.0;960.0;2034.0;796.0;1160.0;960.0;1672.0;1572.0;720.0;820.0;920.0;1203.0;360.0;460.0 2 81.0703:[C]=[C][C]=C([C])[C];83.0481:[c]1[c]c([C])[c]o1;85.065:C([C])(=[C])[C][C][O];89.0595:[C]([C])[C]([C][O])[O];91.0537:[C][C][C]c([c][c])[c];93.0701:[C]=[C][C]=C([C])[C][C];95.0496:[C]([C])c1[c][c]o[c]1;95.0855:[C]=[C][C]=C([C])[C][C];96.0881:[C]([C][C]=[C][C])[C][C];105.0695:[C]([C][C][c][c])C([C])=[C];107.085:[C](=[C][C]=[C][C])[C]([C])[C];109.0653:[C][C][C]c1[c][c]o[c]1;109.1012:[C](=[C][C]=[C][C])[C]([C])[C];119.0854:[C]=[C][C]=C([C])[C][C][C][c];121.0637:[C]([C][C]c1[c][c]o[c]1)[C];121.101:[C](=[C])[C]([C])[C][C][C]=[C][C];123.0805:[C]([C][C]c1[c][c]o[c]1)[C];125.0959:[C]([C][C][c][c]o)C([C])=[C];131.0858:[C]=[C][C]=C([C])[C][C][C][c][c];132.09:[C][C][C]([C](C([C])=O)[O])[O];133.1015:[C](=[C][C])[C]([C])[C][C][C]=[C][C];135.0804:[C]([C][C]c1[c][c]o[c]1)[C]=[C];135.1178:[C](=[C])[C]([C])[C][C][C]=C([C])[C];145.0657:[C]([C])=[C][C][C][C]c1[c][c]o[c]1;145.1012:[C]=[C][C]=C([C])[C][C][C][c][c][c];146.1032:[C]([C])[C][C]([C](C([C])=O)[O])[O];147.0794:[C]([C])=[C][C][C][C]c1[c][c]o[c]1;147.1172:[C](=[C][C]=C([C])[C])[C]([C])[C][C][C];149.0953:[C]([C][C]c1[c][c]o[c]1)C([C])=[C];157.1019:[C]=[C][C]=C([C])[C][C][C]c([c][c])[c];158.104:C([C])(=[C])[C][C]([C](C([C])=O)[O])[O];159.1157:[C](=[C][C]=C([C])[C][C][C][c][c])[C][C];160.1204:[C](=[C][C]=[C][C])[C]([C])[C][C][C]=[C][C];161.0945:[C]=[C][C]=[C][C][C][C]c1[c][c]o[c]1;161.1328:[C](=[C][C]=[C][C])[C]([C])[C][C][C]=[C][C];165.1261:[C](=[C])[C]([C])[C][C][C]=C([C])[C][C][O];173.1319:[C](=[C][C]=C([C])[C][C][C][c][c])[C]([C])[C];174.1337:[C](=[C][C]=C([C])[C])[C]([C])[C][C][C]=[C][C];175.1124:[C]=[C][C]=C([C])[C][C][C]c1[c][c]o[c]1;175.1507:[C](=[C][C]=C([C])[C])[C]([C])[C][C][C]=[C][C];177.1283:[C]=[C][C]=C([C])[C][C][C]c1[c][c]o[c]1;185.1314:[C](=[C][C]=C([C])[C][C][C]c([c][c])[c])[C][C];187.1476:[C](=[C][C]=C([C])[C][C][C][c][c])[C]([C])[C][C];189.1648:[C](=[C][C]=C([C])[C])[C]([C])[C][C][C]=C([C])[C];193.1222:[C]([C][C]=C([C])[C][C][C](C([C])=O)[O])[C][C];195.1384:[C]([C][C]=C([C])[C][C][C](C([C])=O)[O])[C][C];199.1472:[C](=[C][C]=C([C])[C][C][C]c([c][c])[c])[C]([C])[C];201.1263:[C](=[C][C]=C([C])[C][C][C]c1[c][c]o[c]1)[C][C];203.1431:[C](=[C][C]=C([C])[C][C][C]c1[c][c]o[c]1)[C][C];211.1456:[C]([C][C]=C([C])[C][C]([C](C([C])=O)[O])[O])[C][C];213.1642:[C](=[C][C]=C([C])[C][C][C]c([c][c])[c])[C]([C])[C][C];215.1438:[C](=[C][C]=C([C])[C][C][C]c1[c][c]o[c]1)[C][C][C];227.1425:[C](=[C][C]=C([C])[C][C][C]c1[c][c]o[c]1)[C][C][C][C];229.1612:[C](=[C][C]=C([C])[C][C][C]c1[c][c]o[c]1)[C][C][C][C];317.2258:[C](=[C][C]=C([C])[C][C][C][c])[C][C][C][C]=C([C])[C][C]([C](C([C])=O)[O])[O];318.2306:[C](=[C][C]=C([C])[C][C][C][c])[C][C][C][C]=C([C])[C][C]([C](C([C])=O)[O])[O];353.2472:[C](=[C][C]=C([C])[C][C][C]c1[c][c]o[c]1)[C]([C])[C][C][C]=C([C])[C][C][C]C([C])=O;354.2513:[C](=[C][C]=C([C])[C][C][C]c1[c][c]o[c]1)[C]([C])[C][C][C]=C([C])[C][C][C]C([C])=O;355.2617:[C](=[C][C]=C([C])[C][C][C]c1[c][c]o[c]1)[C]([C])[C][C][C]=C([C])[C][C][C]C([C])=O;356.2691:[C](=[C][C]=C([C])[C][C][C]c1[c][c]o[c]1)[C]([C])[C][C][C]=C([C])[C][C][C]([C][C])[O];371.2577:[C](=[C][C]=C([C])[C][C][C]c1[c][c]o[c]1)[C]([C])[C][C][C]=C([C])[C][C][C](C([C])=O)[O];372.2629:[C](=[C][C]=C([C])[C][C][C]c1[c][c]o[c]1)[C]([C])[C][C][C]=C([C])[C][C][C](C([C])=O)[O] 388.261359632 CNP0126158 C24H36O4 81.0703:[C6H8]+H+;83.0481:[C5H5O+H]+H+;85.065:[C5H8O]+H+;89.0595:[C4H7O2+H]+H+;91.0537:[C7H9-2H]+;93.0701:[C7H10-H]+;95.0496:[C6H7O]+;95.0855:[C7H10]+H+;96.0881:[C7H12]+;105.0695:[C8H11-2H]+;107.085:[C8H12-H]+;109.0653:[C7H9O]+;109.1012:[C8H12]+H+;119.0854:[C9H12-H]+;121.0637:[C8H9O]+;121.101:[C9H14-H]+;123.0805:[C8H9O+H]+H+;125.0959:[C8H11O+H]+H+;131.0858:[C10H13-2H]+;132.09:[C6H9O3+2H]+H+;133.1015:[C10H15-2H]+;135.0804:[C9H10O]+H+;135.1178:[C10H16-H]+;145.0657:[C10H11O-2H]+;145.1012:[C11H14-H]+;146.1032:[C7H12O3+H]+H+;147.0794:[C10H11O]+;147.1172:[C11H17-2H]+;149.0953:[C10H13O]+;157.1019:[C12H15-2H]+;158.104:[C8H13O3]+H+;159.1157:[C12H17-2H]+;160.1204:[C12H18-2H]+;161.0945:[C11H12O]+H+;161.1328:[C12H18-H]+;165.1261:[C11H18O-H]+;173.1319:[C13H19-2H]+;174.1337:[C13H20-2H]+;175.1124:[C12H15O]+;175.1507:[C13H20-H]+;177.1283:[C12H15O+H]+H+;185.1314:[C14H19-2H]+;187.1476:[C14H21-2H]+;189.1648:[C14H22-H]+;193.1222:[C12H19O2-2H]+;195.1384:[C12H19O2]+;199.1472:[C15H21-2H]+;201.1263:[C14H18O-H]+;203.1431:[C14H19O]+;211.1456:[C12H19O3]+;213.1642:[C16H23-2H]+;215.1438:[C15H20O-H]+;227.1425:[C16H21O-2H]+;229.1612:[C16H21O]+;317.2258:[C20H30O3-H]+;318.2306:[C20H30O3]+;353.2472:[C24H32O2]+H+;354.2513:[C24H32O2+H]+H+;355.2617:[C24H32O2+2H]+H+;356.2691:[C24H34O2+H]+H+;371.2577:[C24H34O3]+H+;372.2629:[C24H34O3+H]+H+ UHFFFAOYSA UATFEYZIZGAPCD 769.8478095871405 81.0703_105.5;83.0481_26.1;85.065_34.4;89.0595_28.9;91.0537_61.1;93.0701_88.8;95.0496_27.8;95.0855_188.7;96.0881_45.5;105.0695_116.6;107.085_43.3;109.0653_34.4;109.1012_83.3;119.0854_105.5;121.0637_27.8;121.101_32.7;123.0805_46.6;125.0959_47.7;131.0858_138.8;132.09_32.2;133.1015_88.8;135.0804_25.5;135.1178_61.1;145.0657_27.2;145.1012_116.6;146.1032_22.2;147.0794_72.2;147.1172_111.0;149.0953_48.3;157.1019_94.4;158.104_22.8;159.1157_88.8;160.1204_22.8;161.0945_26.6;161.1328_44.4;165.1261_22.8;173.1319_52.2;174.1337_25.5;175.1124_53.3;175.1507_27.2;177.1283_36.6;185.1314_53.3;187.1476_25.5;189.1648_24.4;193.1222_122.1;195.1384_24.4;199.1472_47.2;201.1263_38.3;203.1431_27.8;211.1456_46.6;213.1642_30.0;215.1438_23.9;227.1425_54.9;229.1612_28.9;317.2258_105.5;318.2306_31.1;353.2472_999.0;354.2513_210.9;355.2617_172.1;356.2691_53.3;371.2577_444.0;372.2629_66.6 62 105 873 873_CNP0126158 0.7877356275336754 0.6510708492223527 InChI=1S/C24H36O4/c1-21-11-7-18-23(3)10-4-9-22(2,16-28-20(27)6-5-19(25)26)17(23)8-12-24(18,15-21)14-13-21/h13-14,17-18H,4-12,15-16H2,1-3H3,(H,25,26) 1256.0;1256.0;1056.0;896.0;1492.0;1392.0;1392.0;1392.0;1044.0;1144.0;1044.0;1244.0;796.0;696.0;1244.0;1144.0;796.0;696.0;1592.0;1492.0;796.0;1539.0;1492.0;1392.0;1392.0;1256.0;1244.0;1044.0;1044.0;1144.0;1244.0;796.0;696.0;1144.0;1044.0;1244.0;1244.0;1244.0;1244.0;1392.0;896.0;1291.0;1392.0;1392.0;1492.0;1203.0;1103.0;1103.0;1103.0;360.0;460.0 2 81.0703:[C]([C][C])[C]([C])[C];83.0481:[C]([C])[C]([C])[C][O];85.065:[C]([C])[C]([C])[C][O];89.0595:[C]([C])C(=O)O[C];91.0537:[C]1=[C][C]([C])[C][C]1[C];93.0701:[C]1=[C]C([C])([C])[C][C]1;95.0855:[C]([C])C([C])([C]=[C])[C];96.0881:[C]([C])C([C])([C]=[C])[C];105.0695:[C]1[C][C][C]2[C]=[C][C]1[C]2;107.085:[C]1[C][C][C]2[C]=[C][C]1[C]2;109.1012:[C]1[C][C][C]([C])[C][C]1[C];117.0691:[C]1[C][C]C2([C])[C]=[C][C]1[C]2;119.0854:[C]1[C][C][C]2[C]=[C]C1([C])[C]2;121.101:[C]1[C][C][C]2[C]=[C]C1([C])[C]2;131.0858:[C]1[C][C]C2([C][C])[C]=[C][C]1[C]2;132.09:[C]1[C][C]C2([C][C])[C]=[C][C]1[C]2;133.1015:[C]1[C][C]C2([C])[C]=[C]C1([C])[C]2;135.1178:[C]1[C][C]C2([C])[C]=[C]C1([C])[C]2;145.1012:[C]1[C][C]([C][C])[C]2[C]=[C]C1([C])[C]2;146.1032:[C]1[C][C]([C][C])[C]2[C]=[C]C1([C])[C]2;147.1172:[C]1[C][C]C2([C][C])[C]=[C]C1([C])[C]2;158.104:[C]([C][C][O])C(=O)O[C][C]([C])[C];159.1157:[C]1[C][C][C]([C])[C]C12[C]=[C][C]([C])[C]2;160.1204:[C]1[C][C][C]([C])[C]C12[C]=[C][C]([C])[C]2;161.1328:[C]1[C][C]([C]([C])[C])[C]2[C]=[C]C1([C])[C]2;165.1261:[C]1[C][C][C]([C])[C]([C][C])C1([C])[C][O];171.1157:[C]1[C][C]2[C]([C])[C][C][C]C32[C]=[C][C]1[C]3;173.1319:[C]1[C][C]2[C]([C])[C][C][C]C32[C]=[C][C]1[C]3;174.1337:[C]1[C][C]2[C]([C])[C][C][C]C32[C]=[C][C]1[C]3;175.1507:[C]1[C][C]2[C]([C])[C][C][C]C32[C]=[C][C]1[C]3;185.1314:[C]1[C][C]2C([C])([C])[C][C][C]C32[C]=[C][C]1[C]3;187.1476:[C]1[C][C]2[C]([C])[C][C][C]C32[C]=[C]C1([C])[C]3;189.1648:[C]1[C][C]2[C]([C])[C][C][C]C32[C]=[C]C1([C])[C]3;193.1222:[C]([C])C(=O)O[C]C1([C])[C][C][C][C]([C])[C]1;195.1384:[C]1[C][C][C]([C])[C]([C])C1([C])[C]OC([C])=O;199.1472:[C]([C])C1([C])[C][C][C]C23[C]=[C][C]([C][C][C]12)[C]3;213.1642:[C][C][C]C1([C])[C][C][C]C23[C]=[C][C]([C][C][C]12)[C]3;271.1695:[C]1[C][C]2[C]([C])[C]([C][C]C32[C]=[C]C1([C])[C]3)[C]([C])[C]O[C]=O;285.185:[C]1[C][C]2[C]([C])[C]([C][C]C32[C]=[C]C1([C])[C]3)[C]([C])[C]OC([C])=O;293.1862:[C]([C]C(=O)[O])C(=O)O[C]C([C])([C])[C]1[C][C][C][C]C1([C])[C][C];312.2042:[C]1[C][C]C2([C])[C]([C][C]C34[C]=[C][C]([C][C][C]23)[C]4)C1([C])[C]OC([C])=O;325.254:[C]([C])[C]O[C]C1([C])[C][C][C]C2([C])[C]1[C][C]C34[C]=[C]C([C])([C][C][C]23)[C]4;335.236:[C]([C]C(=O)[O])C(=O)O[C]C([C])([C])[C]1[C][C][C]([C])[C]([C][C])C1([C])[C][C];336.2381:[C]([C]C(=O)[O])C(=O)O[C]C([C])([C])[C]1[C][C][C]([C])[C]([C][C])C1([C])[C][C];338.258:[C]([C]C(=O)[O])C(=O)O[C]C1([C])[C][C][C]C([C])([C]1[C])[C][C][C][C]([C])[C];353.2472:[C]([C][C])C(=O)O[C]C1([C])[C][C][C]C2([C])[C]1[C][C]C34[C]=[C]C([C])([C][C][C]23)[C]4;354.2513:[C]([C][C])C(=O)O[C]C1([C])[C][C][C]C2([C])[C]1[C][C]C34[C]=[C]C([C])([C][C][C]23)[C]4;355.2617:[C]([C][C])C(=O)O[C]C1([C])[C][C][C]C2([C])[C]1[C][C]C34[C]=[C]C([C])([C][C][C]23)[C]4;356.2691:[C]([C][C]=O)[C]O[C]C1([C])[C][C][C]C2([C])[C]1[C][C]C34[C]=[C]C([C])([C][C][C]23)[C]4;371.2577:[C]([C][C]=O)C(=O)O[C]C1([C])[C][C][C]C2([C])[C]1[C][C]C34[C]=[C]C([C])([C][C][C]23)[C]4;372.2629:[C]([C][C]=O)C(=O)O[C]C1([C])[C][C][C]C2([C])[C]1[C][C]C34[C]=[C]C([C])([C][C][C]23)[C]4 388.261359632 CNP0353512 C24H36O4 81.0703:[C6H11-2H]+;83.0481:[C5H9O-2H]+;85.065:[C5H9O]+;89.0595:[C4H6O2+2H]+H+;91.0537:[C7H8-H]+;93.0701:[C7H9]+;95.0855:[C7H11]+;96.0881:[C7H11]+H+;105.0695:[C8H9]+;107.085:[C8H9+H]+H+;109.1012:[C8H13]+;117.0691:[C9H11-2H]+;119.0854:[C9H12-H]+;121.101:[C9H12]+H+;131.0858:[C10H13-2H]+;132.09:[C10H13-H]+;133.1015:[C10H14-H]+;135.1178:[C10H14]+H+;145.1012:[C11H15-2H]+;146.1032:[C11H15-H]+;147.1172:[C11H16-H]+;158.104:[C8H12O3+H]+H+;159.1157:[C12H16-H]+;160.1204:[C12H16]+;161.1328:[C12H17]+;165.1261:[C11H19O-2H]+;171.1157:[C13H17-2H]+;173.1319:[C13H17]+;174.1337:[C13H17]+H+;175.1507:[C13H17+H]+H+;185.1314:[C14H19-2H]+;187.1476:[C14H20-H]+;189.1648:[C14H20]+H+;193.1222:[C12H18O2-H]+;195.1384:[C12H19O2]+;199.1472:[C15H21-2H]+;213.1642:[C16H23-2H]+;271.1695:[C18H25O2-2H]+;285.185:[C19H27O2-2H]+;293.1862:[C17H25O4]+;312.2042:[C21H30O2-2H]+;325.254:[C23H35O-2H]+;335.236:[C20H31O4]+;336.2381:[C20H31O4]+H+;338.258:[C20H32O4+H]+H+;353.2472:[C24H34O2-H]+;354.2513:[C24H34O2]+;355.2617:[C24H34O2]+H+;356.2691:[C24H35O2]+H+;371.2577:[C24H34O3]+H+;372.2629:[C24H34O3+H]+H+ UHFFFAOYSA ARXNJMYASVTMEU 769.4767437461935 81.0703_105.5;83.0481_26.1;85.065_34.4;89.0595_28.9;91.0537_61.1;93.0701_88.8;95.0855_188.7;96.0881_45.5;105.0695_116.6;107.085_43.3;109.1012_83.3;117.0691_26.6;119.0854_105.5;121.101_32.7;131.0858_138.8;132.09_32.2;133.1015_88.8;135.1178_61.1;145.1012_116.6;146.1032_22.2;147.1172_111.0;158.104_22.8;159.1157_88.8;160.1204_22.8;161.1328_44.4;165.1261_22.8;171.1157_26.6;173.1319_52.2;174.1337_25.5;175.1507_27.2;185.1314_53.3;187.1476_25.5;189.1648_24.4;193.1222_122.1;195.1384_24.4;199.1472_47.2;213.1642_30.0;271.1695_166.5;285.185_28.3;293.1862_40.5;312.2042_23.3;325.254_30.0;335.236_505.1;336.2381_127.7;338.258_22.8;353.2472_999.0;354.2513_210.9;355.2617_172.1;356.2691_53.3;371.2577_444.0;372.2629_66.6 51 105 873 873_CNP0353512 0.8383060823672738 0.6422446107909565 InChI=1S/C24H36O4/c1-14(25)28-16-13-18-22(4)11-10-19(26)21(2,3)17(22)9-12-23(18,5)24(6)15(16)7-8-20(24)27/h7-8,15-18,20,27H,9-13H2,1-6H3 1256.0;1244.0;796.0;1592.0;696.0;796.0;1492.0;1392.0;1256.0;1056.0;1256.0;1492.0;1156.0;1244.0;1539.0;1156.0;1044.0;1144.0;1156.0;908.0;796.0;696.0;1244.0;1539.0;1392.0;1492.0;1203.0;1103.0;1244.0;1103.0;1203.0;360.0;1856.0;460.0;1256.0;796.0;1256.0;1056.0;1539.0;1056.0;1156.0 2 81.0703:[C]1=[C][C][C]([C])[C]1;83.0481:C([C])([C]([C])[C])=O;85.065:C([C])([C]([C])[C])=O;95.0496:[C]1=[C][C][C]([C])[C]1[O];95.0855:[C]([C])[C]([C])[C][C][C];96.0881:[C]([C])[C]([C])[C][C][C];109.0653:[C]1=[C][C]([C])[C]([C])[C]1[O];109.1012:[C][C][C]([C]([C])[C])[C][C];121.0637:[C]1[C]C([C]([C])[C][C]1[C])=O;121.101:[C]1[C][C]C([C])([C])[C][C]1[C];123.0805:[C]1[C]C([C]([C])[C][C]1[C])=O;125.0959:[C]1[C]C([C]([C])[C][C]1[C])=O;135.0804:[C]1[C]C([C]([C])[C]([C])[C]1[C])=O;135.1178:[C]1[C][C]C([C])([C])[C]([C])[C]1[C];149.0953:[C]1[C]C([C]([C])[C]([C][C])[C]1[C])=O;158.104:C([C])(=O)O[C][C][C]([C])[C]([C])[O];161.0945:[C]1=[C][C]2[C][C][C][C]([C])C2([C])[C]1[O];165.1261:[C]1[C]C(C([C])([C])[C]([C][C])[C]1[C])=O;175.1124:[C]1=[C][C]2[C][C][C]C([C])([C])C2([C])[C]1[O];177.1283:[C]1=[C][C]2[C][C][C]C([C])([C])C2([C])[C]1[O];189.1648:[C]1[C][C]C([C])([C])[C]2[C][C][C]([C])[C]C12[C];193.1222:[C]1=[C][C]2[C]([C][C]C([C])([C])C2([C])[C]1[O])[O];195.1384:[C]1=[C][C]2[C]([C][C]C([C])([C])C2([C])[C]1[O])[O];203.1431:[C]1[C]C([C]([C])[C]2[C][C][C]([C])[C]([C])C12[C])=O;211.1456:[C]1=[C][C]([C]OC([C])=O)C([C])([C]1[O])[C]([C])[C];229.1612:[C]1=[C][C]2[C][C][C]3[C]([C])[C][C][C]C3([C])C2([C])[C]1[O];245.1548:[C]1=[C][C]2[C]([C][C]3[C]([C])[C][C][C]C3([C])C2([C])[C]1[O])[O];246.1567:[C]1=[C][C]2[C]([C][C]3[C]([C])[C][C][C]C3([C])C2([C])[C]1[O])[O];271.1695:[C]1=[C][C]2[C]([C][C]3[C]([C])[C][C][C]C3([C])C2([C])[C]1)OC([C])=O;285.185:[C]1=[C][C]2[C]([C][C]3C([C])([C])[C][C][C]C3([C])C2([C])[C]1)OC([C])=O;312.2042:[C]1=[C][C]2[C][C][C]3C4([C])[C][C]C([C]([C])[C]4[C][C]C3([C])C2([C])[C]1[O])=O;317.2258:[C]1=[C][C]2[C]([C][C]3C([C])([C][C])[C][C][C]C3([C])C2([C])[C]1[O])OC([C])=O;318.2306:[C]1=[C][C]2[C]([C][C]3C([C])([C][C])[C][C][C]C3([C])C2([C])[C]1[O])OC([C])=O;335.236:[C]1=[C][C]([C]([C])OC([C])=O)C([C])([C]1[O])[C]([C])[C][C][C]C([C])([C])C([C])=O;336.2381:[C]1=[C][C]([C]([C])OC([C])=O)C([C])([C]1[O])[C]([C])[C][C][C]C([C])([C])C([C])=O;353.2472:[C]1=[C][C]2[C]([C][C]3C4([C])[C][C]C(C([C])([C])[C]4[C][C]C3([C])C2([C])[C]1)=O)O[C][C];354.2513:[C]1=[C][C]2[C]([C][C]3C4([C])[C][C]C(C([C])([C])[C]4[C][C]C3([C])C2([C])[C]1)=O)O[C][C];355.2617:[C]1=[C][C]2[C]([C][C]3C4([C])[C][C]C(C([C])([C])[C]4[C][C]C3([C])C2([C])[C]1)=O)O[C][C];356.2691:[C]1=[C][C]2[C]([C][C]3C4([C])[C][C]C(C([C])([C])[C]4[C][C]C3([C])C2([C])[C]1)=O)O[C][C];371.2577:[C]1=[C][C]2[C]([C][C]3C4([C])[C][C]C(C([C])([C])[C]4[C][C]C3([C])C2([C])[C]1)=O)OC([C])=O;372.2629:[C]1=[C][C]2[C]([C][C]3C4([C])[C][C]C(C([C])([C])[C]4[C][C]C3([C])C2([C])[C]1)=O)OC([C])=O 388.261359632 CNP0120232 C24H36O4 81.0703:[C6H6+2H]+H+;83.0481:[C5H8O-H]+;85.065:[C5H8O]+H+;95.0496:[C6H8O-H]+;95.0855:[C7H12-H]+;96.0881:[C7H12]+;109.0653:[C7H9O]+;109.1012:[C8H14-H]+;121.0637:[C8H11O-2H]+;121.101:[C9H14-H]+;123.0805:[C8H11O]+;125.0959:[C8H11O+H]+H+;135.0804:[C9H13O-2H]+;135.1178:[C10H16-H]+;149.0953:[C10H15O-2H]+;158.104:[C8H11O3+2H]+H+;161.0945:[C11H15O-2H]+;165.1261:[C11H18O-H]+;175.1124:[C12H17O-2H]+;177.1283:[C12H17O]+;189.1648:[C14H22-H]+;193.1222:[C12H17O2]+;195.1384:[C12H17O2+H]+H+;203.1431:[C14H21O-2H]+;211.1456:[C12H16O3+2H]+H+;229.1612:[C16H23O-2H]+;245.1548:[C16H23O2-2H]+;246.1567:[C16H23O2-H]+;271.1695:[C18H24O2-H]+;285.185:[C19H26O2-H]+;312.2042:[C21H30O2-2H]+;317.2258:[C20H30O3-H]+;318.2306:[C20H30O3]+;335.236:[C20H30O4]+H+;336.2381:[C20H30O4+H]+H+;353.2472:[C24H34O2-H]+;354.2513:[C24H34O2]+;355.2617:[C24H34O2]+H+;356.2691:[C24H34O2+H]+H+;371.2577:[C24H34O3]+H+;372.2629:[C24H34O3+H]+H+ UHFFFAOYSA RCMYBWOAYFVOPI 759.0453364487693 81.0703_105.5;83.0481_26.1;85.065_34.4;95.0496_27.8;95.0855_188.7;96.0881_45.5;109.0653_34.4;109.1012_83.3;121.0637_27.8;121.101_32.7;123.0805_46.6;125.0959_47.7;135.0804_25.5;135.1178_61.1;149.0953_48.3;158.104_22.8;161.0945_26.6;165.1261_22.8;175.1124_53.3;177.1283_36.6;189.1648_24.4;193.1222_122.1;195.1384_24.4;203.1431_27.8;211.1456_46.6;229.1612_28.9;245.1548_188.7;246.1567_61.1;271.1695_166.5;285.185_28.3;312.2042_23.3;317.2258_105.5;318.2306_31.1;335.236_505.1;336.2381_127.7;353.2472_999.0;354.2513_210.9;355.2617_172.1;356.2691_53.3;371.2577_444.0;372.2629_66.6 41 105 873 873_CNP0120232 0.8353927578086698 0.6234226594718913 InChI=1S/C20H32N6O2/c1-28-15-19(27)23-12-18-11-16-3-6-26(18)14-17(16)13-24-7-9-25(10-8-24)20-21-4-2-5-22-20/h2,4-5,16-18H,3,6-15H2,1H3,(H,23,27) 1836.0;610.0;710.0;958.0;753.0;753.0;610.0;710.0;958.0;653.0;653.0;753.0;653.0;1613.0;1570.0;1670.0;1731.0;610.0;1613.0;1613.0;1713.0;1201.0;1223.0;1213.0;1013.0;1113.0;1549.0;2022.0;1115.0;1201.0;753.0;653.0;1592.0;665.0;808.0;765.0;708.0;696.0;765.0;348.0;448.0;305.0;1549.0;1349.0;1058.0;1015.0;665.0;448.0;765.0;1573.0;1158.0;1686.0;1226.0;1226.0;1326.0;360.0;460.0 2 83.0481:[C]([C])[N]c([n])[n];85.065:[C]1[C][N][C][C][N]1;95.0496:[c]1[c][c]nc(n1)[N];96.0881:[C]1[C][C][C]([C])[C][N]1;109.0653:[c]1[c][c]nc(n1)[N][C];117.0691:[C][C]N=C([C]O[C])[O];121.0637:[c]1[c][c]nc(n1)[N][C][C];123.0805:[c]1[c][c]nc(n1)[N][C][C];125.0959:[C]1[C]N([C][C][N]1)[C][C][C];129.0695:[C]([C])[C]N=C([C]O[C])[O];130.0765:[C]([C])[C]N=C([C]O[C])[O];131.0858:[C]([C])[C]N=C([C]O[C])[O];135.0804:[c]1[c][c]nc(n1)N([C])[C][C];142.0772:[C][C][C][C]N=C([C]O[C])[O];143.0848:[C]([C])([C]N=C([C]O[C])[O])[N];145.1012:[C]([C])([C]N=C([C]O[C])[O])[N];147.0794:[c][c][c]n[c]N1[C][C][N][C][C]1;149.0953:[c]1[c][c]nc(n1)N([C][C])[C][C];157.1019:[C]([C])([C]N=C([C]O[C])[O])[N][C];158.104:[C]([C])([C]N=C([C]O[C])[O])[N][C];159.1157:[C]([C])([C]N=C([C]O[C])[O])[N][C];161.0945:[c]1[c][c]nc(n1)N([C])[C][C][N][C];165.1261:[C]1[C][C]2[C][C]([C][N])N1[C][C]2[C][N];167.0851:[C]1[C][C][C][C]([C]N=C([C][O])[O])[N]1;169.101:[C]1[C][C][C][C]([C]N=C([C][O])[O])[N]1;171.1157:[C]1[C][C][C][C]([C]N=C([C][O])[O])[N]1;173.1319:[C][C][C]([C]N=C([C]O[C])[O])[N][C];175.1124:[c][c][c]n[c]N1[C][C]N([C][C]1)[C][C];177.1283:[C]1[C][C]2[C][C]([C])N1[C][C]2[C][N][C][C];181.1013:[C]1[C][C]([C]N=C([C]O[C])[O])[N][C][C]1;183.1167:[C]1[C][C][C][C]([C]N=C([C]O[C])[O])[N]1;185.1314:[C]1[C][C][C][C]([C]N=C([C]O[C])[O])[N]1;187.1476:[C][C][C]([C]N=C([C]O[C])[O])N([C])[C];193.1222:[C]1[C][C]2[C][C]([C]N=C([C])[O])N1[C][C]2[C];195.1169:[C]1[C][C]2[C][C]([C]N=C([C][O])[O])N1[C][C]2;195.1384:[C]1[C][C]2[C][C]([C]N=C([C])[O])N1[C][C]2[C];197.1331:[C]1[C][C]2[C][C]([C]N=C([C][O])[O])N1[C][C]2;199.1472:[C]1[C][C][C][C]([C]N=C([C]O[C])[O])N1[C];209.1323:[C]1[C][C]2[C][C]([C]N=C([C][O])[O])N1[C][C]2[C];211.1456:[C]1[C][C]2[C][C]([C]N=C([C]O[C])[O])N1[C][C]2;213.1642:[C]1[C][C]2[C][C]([C]N=C([C]O[C])[O])N1[C][C]2;225.1641:[C]1[C][C]2[C][C]([C]N=C([C]O[C])[O])N1[C][C]2[C];243.1374:[c]1[c][c]nc(n1)N2[C][C]N([C][C]2)[C][C]([C][N][C])[C];245.1548:[c]1[c][c]nc(n1)N2[C][C]N([C][C]2)[C][C]([C][N][C])[C];257.1534:[c]1[c][c]nc(n1)[N][C][C][N][C][C]2[C]N3[C][C][C]2[C][C]3;271.1695:[c]1[c][c]nc(n1)[N][C][C][N][C][C]2[C]N3[C][C][C]2[C][C]3[C];277.1959:[C]1[C][C]2[C][C]([C]N=C([C])[O])N1[C][C]2[C]N3[C][C][N][C][C]3;285.185:[c]1[c][c]nc(n1)N2[C][C]N([C][C]2)[C][C]3[C]N4[C][C][C]3[C][C]4;293.1862:[C]1[C][C]2[C][C]([C]N=C([C][O])[O])N1[C][C]2[C]N3[C][C][N][C][C]3;317.2258:[c]([c])n[c]N1[C][C]N([C][C]1)[C][C]2[C]N3[C][C][C]2[C][C]3[C]N=[C][O];318.2306:[c]1[c][c]nc(n1)[N][C][C][N][C][C]2[C]N3[C][C][C]2[C][C]3[C]N=[C][O];319.2428:[C]1[C][C]2[C][C]([C]N=[C][C]O[C])N1[C][C]2[C]N3[C][C]N([C][C]3)[c][n];335.236:[C]1[C][C]2[C][C]([C]N=C([C]O[C])[O])N1[C][C]2[C]N3[C][C]N([C][C]3)[c][n];336.2381:[C]1[C][C]2[C][C]([C]N=C([C]O[C])[O])N1[C][C]2[C]N3[C][C]N([C][C]3)[c][n];337.2538:[C]1[C][C]2[C][C]([C]N=C([C]O[C])[O])N1[C][C]2[C]N3[C][C]N([C][C]3)[c][n];371.2577:[c]1[c][c]nc(n1)N2[C][C]N([C][C]2)[C][C]3[C]N4[C][C][C]3[C][C]4[C]N=[C][C]O[C];372.2629:[c]1[c][c]nc(n1)N2[C][C]N([C][C]2)[C][C]3[C]N4[C][C][C]3[C][C]4[C]N=[C][C]O[C] 388.258674264 CNP0004191 C20H32N6O2 83.0481:[C3H4N3]+H+;85.065:[C4H8N2]+H+;95.0496:[C4H3N3+H]+H+;96.0881:[C6H10N]+;109.0653:[C5H5N3+H]+H+;117.0691:[C5H9NO2+H]+H+;121.0637:[C6H7N3]+;123.0805:[C6H7N3+H]+H+;125.0959:[C7H13N2]+;129.0695:[C6H11NO2]+;130.0765:[C6H11NO2]+H+;131.0858:[C6H11NO2+H]+H+;135.0804:[C7H9N3]+;142.0772:[C7H12NO2]+;143.0848:[C6H11N2O2]+;145.1012:[C6H11N2O2+H]+H+;147.0794:[C8H11N3-2H]+;149.0953:[C8H11N3]+;157.1019:[C7H13N2O2]+;158.104:[C7H13N2O2]+H+;159.1157:[C7H13N2O2+H]+H+;161.0945:[C8H11N4-2H]+;165.1261:[C9H15N3]+;167.0851:[C8H13N2O2-2H]+;169.101:[C8H13N2O2]+;171.1157:[C8H13N2O2+H]+H+;173.1319:[C8H14N2O2+2H]+H+;175.1124:[C10H14N3-H]+;177.1283:[C11H19N2-2H]+;181.1013:[C9H15N2O2-2H]+;183.1167:[C9H16N2O2-H]+;185.1314:[C9H16N2O2]+H+;187.1476:[C9H16N2O2+2H]+H+;193.1222:[C11H17N2O]+;195.1169:[C10H16N2O2-H]+;195.1384:[C11H17N2O+H]+H+;197.1331:[C10H16N2O2]+H+;199.1472:[C10H18N2O2]+H+;209.1323:[C11H18N2O2-H]+;211.1456:[C11H19N2O2]+;213.1642:[C11H19N2O2+H]+H+;225.1641:[C12H21N2O2]+;243.1374:[C13H19N5-2H]+;245.1548:[C13H19N5]+;257.1534:[C14H20N5-H]+;271.1695:[C15H22N5-H]+;277.1959:[C15H25N4O]+;285.185:[C16H24N5-H]+;293.1862:[C15H26N4O2-H]+;317.2258:[C17H26N5O]+H+;318.2306:[C16H23N6O+2H]+H+;319.2428:[C17H27N5O+H]+H+;335.236:[C17H29N5O2]+;336.2381:[C17H29N5O2]+H+;337.2538:[C17H29N5O2+H]+H+;371.2577:[C20H30N6O]+H+;372.2629:[C20H30N6O+H]+H+ UHFFFAOYSA UQYGRQNVOUCIOR 736.8003629113388 83.0481_26.1;85.065_34.4;95.0496_27.8;96.0881_45.5;109.0653_34.4;117.0691_26.6;121.0637_27.8;123.0805_46.6;125.0959_47.7;129.0695_31.1;130.0765_22.8;131.0858_138.8;135.0804_25.5;142.0772_28.9;143.0848_105.5;145.1012_116.6;147.0794_72.2;149.0953_48.3;157.1019_94.4;158.104_22.8;159.1157_88.8;161.0945_26.6;165.1261_22.8;167.0851_24.4;169.101_127.7;171.1157_26.6;173.1319_52.2;175.1124_53.3;177.1283_36.6;181.1013_22.8;183.1167_31.6;185.1314_53.3;187.1476_25.5;193.1222_122.1;195.1169_27.2;195.1384_24.4;197.1331_94.4;199.1472_47.2;209.1323_61.1;211.1456_46.6;213.1642_30.0;225.1641_50.5;243.1374_36.6;245.1548_188.7;257.1534_25.0;271.1695_166.5;277.1959_24.4;285.185_28.3;293.1862_40.5;317.2258_105.5;318.2306_31.1;319.2428_45.0;335.236_505.1;336.2381_127.7;337.2538_210.9;371.2577_444.0;372.2629_66.6 57 105 873 873_CNP0004191 0.7621194450890675 0.6101627708465599 InChI=1S/C24H36O4/c1-6-7-15-27-23(26)19(4)20-12-10-17(2)9-8-14-24(5)22(28-24)13-11-18(3)16-21(20)25/h9,16,22H,6-8,10-15H2,1-5H3 796.0;696.0;696.0;896.0;1408.0;796.0;796.0;696.0;1244.0;1044.0;1044.0;1144.0;1244.0;1044.0;1044.0;796.0;696.0;1244.0;1044.0;1044.0;1244.0;1880.0;1256.0;1044.0;1244.0;1880.0;796.0;1616.0;1044.0;1516.0;1044.0;1516.0;960.0;960.0;1244.0;1044.0;1060.0;1244.0;1244.0;1160.0;960.0;960.0;1244.0;796.0;1256.0;696.0;1280.0;460.0;696.0;696.0;796.0;1663.0;1563.0;1463.0;820.0;720.0 2 81.0703:[C]([C][C])=C([C])[C];83.0481:C([C])([C])=[C][C]=O;85.065:[C]([C])C1([C])[C]O1;89.0595:[C]([C])[C]O[C]=O;93.0701:[C]([C])=C([C])[C][C][C];95.0496:[C][C]C([C])=[C][C]=O;95.0855:[C]([C][C])=C([C])[C][C];96.0881:[C]([C][C])=C([C])[C][C];105.0695:[C]([C]C([C])=[C])[C]=[C][C];107.085:[C]([C]C([C])=[C])[C]=[C][C];109.0653:[C]([C][C]C1([C])[C]O1)=[C];109.1012:[C]([C]C([C])=[C])[C]=[C][C];119.0854:[C]([C])=C([C])[C][C][C]=[C][C];121.0637:[C]([C])=[C]C(C([C])=[C][C])=O;121.101:[C]([C])=C([C])[C][C][C]=[C][C];123.0805:[C]([C][C]C1([C])[C]O1)=[C][C];125.0959:[C]([C][C]C1([C])[C]O1)=[C][C];133.1015:[C]([C][C])=C([C])[C][C][C]=[C][C];135.0804:[C]([C]C([C])=[C])C(=[C][C])[C]=O;135.1178:[C]([C][C])=C([C])[C][C][C]=[C][C];147.0794:[C][C]C([C])=[C]C(C([C])=[C][C])=O;147.1172:[C][C][C][C]([C])[C][C][C]C([C])=[C];149.0228:[C]([C])=[C]C([C]=C([C])C(=O)[O])=O;149.0953:[C][C]C([C])=[C]C(C([C])=[C][C])=O;161.0945:[C]([C])C(=[C][C])C([C]=C([C])[C][C])=O;161.1328:[C]([C][C][C]([C])[C][C][C][C][C])=[C][C];165.1261:[C]([C][C]C1([C])[C]([C][C])O1)=C([C])[C];174.1337:[C]([C][C][C]([C])[C][C][C]C([C])=[C])=[C][C];175.1124:[C]([C]C([C])=[C])C(=[C][C])C([C]=[C][C])=O;175.1507:[C]([C][C][C]([C])[C][C][C]C([C])=[C])=[C][C];177.1283:[C]([C][C]C1([C])[C]([C][C]C([C])=[C])O1)=[C];189.1648:[C]([C][C][C]([C])[C][C][C]C([C])=[C])=C([C])[C];193.1222:[C][C][C]C1([C])[C]([C][C]C([C])=[C][C]=O)O1;195.1384:[C]([C])[C][C]OC(C([C])=[C][C][C][C][C])=O;201.1263:[C]([C]C([C])=[C])C(=[C][C])C([C]=C([C])[C][C])=O;203.1431:[C]([C]C([C])=[C])C(=[C][C])C([C]=C([C])[C][C])=O;211.1456:[C]([C])[C][C]OC(C([C])=C([C][C])C([C])=O)=O;215.1438:[C]([C][C])=C([C])[C][C]C(=[C][C])C([C]=C([C])[C])=O;229.1612:[C]([C][C])=C([C])[C][C]C(=[C][C])C([C]=C([C])[C][C])=O;243.1374:[C]=1[C][C]C2([C])[C]([C][C]C([C])=[C]C([C][C][C][C]1)=O)O2;245.1548:[C]=1[C][C]C2([C])[C]([C][C]C([C])=[C]C([C][C][C][C]1)=O)O2;246.1567:[C]=1[C][C]C2([C])[C]([C][C]C([C])=[C]C([C][C][C][C]1)=O)O2;257.1534:[C]([C]C([C])=[C])C(=[C][C])C([C]=C([C])[C][C][C]1[C]([C])O1)=O;271.1695:[C]=1[C][C]C2([C])[C]([C][C]C([C])=[C]C(C([C][C][C]1)=[C][C])=O)O2;285.185:[C]([C][C]C1([C])[C]([C][C]C([C])=[C])O1)=C([C])[C][C][C]=C([C])[C]=O;293.1862:[C]([C])[C][C]OC(C([C])=[C]C([C]=C([C])[C][C][C]1[C]([C])O1)=O)=O;297.1854:[C]=1[C][C][C]([C])[C][C][C]C([C])=[C]C(C([C][C]C1[C])=C([C])[C]=O)=O;317.2258:[C]=1[C][C]C2([C])[C]([C][C]C([C])=[C]C(C([C][C]C1[C])=C([C])[C]=O)=O)O2;318.2306:[C]([C])[C][C]OC(C([C])=C([C][C]C([C])=[C][C][C])C([C]=C([C])[C])=O)=O;335.236:[C]([C])[C][C]OC(C([C])=C([C])C([C]=C([C])[C][C][C]1C([C])([C][C])O1)=O)=O;336.2381:[C]([C])[C][C]OC(C([C])=C([C])C([C]=C([C])[C][C][C]1C([C])([C][C])O1)=O)=O;354.2513:[C]([C])[C][C]OC(C([C])=C1[C][C]C([C])=[C][C][C][C]([C])[C][C][C]C([C])=[C][C]1)=O;355.2617:[C]([C])[C][C]OC(C([C])=C1[C][C]C([C])=[C][C][C][C]([C])[C][C][C]C([C])=[C][C]1)=O;356.2691:[C]([C])[C][C]OC(C([C])=C1[C][C]C([C])=[C][C][C][C]([C])[C][C][C]C([C])=[C][C]1)=O;371.2577:[C]([C])[C][C]OC(C([C])=C1[C][C]C([C])=[C][C][C][C]([C])[C][C][C]C([C])=[C]C1=O)=O;372.2629:[C]([C])[C][C]OC(C([C])=C1[C][C]C([C])=[C][C][C][C]([C])[C][C][C]C([C])=[C]C1=O)=O 388.261359632 CNP0269230 C24H36O4 81.0703:[C6H10-H]+;83.0481:[C5H6O]+H+;85.065:[C5H8O]+H+;89.0595:[C4H6O2+2H]+H+;93.0701:[C7H10-H]+;95.0496:[C6H8O-H]+;95.0855:[C7H12-H]+;96.0881:[C7H12]+;105.0695:[C8H11-2H]+;107.085:[C8H11]+;109.0653:[C7H9O]+;109.1012:[C8H11+H]+H+;119.0854:[C9H13-2H]+;121.0637:[C8H9O]+;121.101:[C9H13]+;123.0805:[C8H12O-H]+;125.0959:[C8H12O]+H+;133.1015:[C10H15-2H]+;135.0804:[C9H11O]+;135.1178:[C10H15]+;147.0794:[C10H13O-2H]+;147.1172:[C11H17-2H]+;149.0228:[C8H7O3-2H]+;149.0953:[C10H13O]+;161.0945:[C11H15O-2H]+;161.1328:[C12H19-2H]+;165.1261:[C11H18O-H]+;174.1337:[C13H20-2H]+;175.1124:[C12H15O]+;175.1507:[C13H20-H]+;177.1283:[C12H17O]+;189.1648:[C14H22-H]+;193.1222:[C12H17O2]+;195.1384:[C12H19O2]+;201.1263:[C14H19O-2H]+;203.1431:[C14H19O]+;211.1456:[C12H17O3+H]+H+;215.1438:[C15H21O-2H]+;229.1612:[C16H23O-2H]+;243.1374:[C16H21O2-2H]+;245.1548:[C16H21O2]+;246.1567:[C16H21O2]+H+;257.1534:[C17H23O2-2H]+;271.1695:[C18H24O2-H]+;285.185:[C19H27O2-2H]+;293.1862:[C17H24O4]+H+;297.1854:[C20H27O2-2H]+;317.2258:[C20H27O3+H]+H+;318.2306:[C20H30O3]+;335.236:[C20H30O4]+H+;336.2381:[C20H30O4+H]+H+;354.2513:[C24H36O2-2H]+;355.2617:[C24H36O2-H]+;356.2691:[C24H36O2]+;371.2577:[C24H36O3-H]+;372.2629:[C24H36O3]+ UHFFFAOYSA FNCMDYBFTFMYRR 721.1289871554683 81.0703_105.5;83.0481_26.1;85.065_34.4;89.0595_28.9;93.0701_88.8;95.0496_27.8;95.0855_188.7;96.0881_45.5;105.0695_116.6;107.085_43.3;109.0653_34.4;109.1012_83.3;119.0854_105.5;121.0637_27.8;121.101_32.7;123.0805_46.6;125.0959_47.7;133.1015_88.8;135.0804_25.5;135.1178_61.1;147.0794_72.2;147.1172_111.0;149.0228_99.9;149.0953_48.3;161.0945_26.6;161.1328_44.4;165.1261_22.8;174.1337_25.5;175.1124_53.3;175.1507_27.2;177.1283_36.6;189.1648_24.4;193.1222_122.1;195.1384_24.4;201.1263_38.3;203.1431_27.8;211.1456_46.6;215.1438_23.9;229.1612_28.9;243.1374_36.6;245.1548_188.7;246.1567_61.1;257.1534_25.0;271.1695_166.5;285.185_28.3;293.1862_40.5;297.1854_54.9;317.2258_105.5;318.2306_31.1;335.236_505.1;336.2381_127.7;354.2513_210.9;355.2617_172.1;356.2691_53.3;371.2577_444.0;372.2629_66.6 56 105 873 873_CNP0269230 0.7841530533678628 0.6080514641548401 InChI=1S/C24H36O4/c1-19(9-6-10-20(2)12-8-14-22(4)17-25)11-7-13-21(3)15-16-28-24(27)23(5)18-26/h10-11,14-15,17-18,26H,6-9,12-13,16H2,1-5H3 796.0;796.0;348.0;896.0;448.0;1160.0;796.0;696.0;796.0;960.0;696.0;1072.0;896.0;1291.0;796.0;796.0;908.0;696.0;612.0;908.0;1172.0;1291.0;696.0;448.0;796.0;796.0;1203.0;1160.0;1103.0;796.0;1103.0;1103.0;360.0;460.0;1160.0;348.0;896.0;1160.0;796.0;960.0;1291.0;796.0;796.0;696.0 2 81.0703:[C]([C][C])=C([C])[C];83.0481:[C]([C])=C([C])[C]=O;85.065:[C]([C])=C([C])[C]=O;93.0701:[C]([C])=C([C])[C][C][C];95.0855:[C]([C])C([C])=[C][C][C];96.0881:[C]([C])C([C])=[C][C][C];107.085:[C]([C][C]=[C][C])C([C])=[C];109.0653:[C]([C][C]=C([C])[C]=O)[C];109.1012:[C]([C][C]=[C][C])C([C])=[C];119.0854:[C]([C][C]=C([C])[C])C([C])=[C];121.0637:[C]([C][C]=C([C])[C]=O)[C]=[C];121.101:[C]([C][C]C([C])=[C])=C([C])[C];123.0805:[C]([C][C]=C([C])[C]=O)[C]=[C];125.0959:[C]([C][C]=C([C])[C]=O)[C][C];133.1015:[C]([C])=C([C])[C][C][C]=C([C])[C];135.0804:[C]([C])=[C][C][C][C]=C([C])[C]=O;135.1178:[C]([C])C([C])=[C][C][C]C([C])=[C];147.1172:[C]([C][C]=C([C])[C][C][C])C([C])=[C];149.0953:[C][C][C]=[C][C][C][C]=C([C])[C]=O;161.1328:[C]([C][C]=C([C])[C][C][C])C([C])=[C][C];165.1261:[C][C][C]=C([C])[C][C][C]=C([C])[C]=O;174.1337:[C]([C][C]=C([C])[C][C][C]=[C][C])C([C])=[C];175.1124:[C]([C][C]=C([C])[C][C][C]=C([C])[C]=O)[C];175.1507:[C]([C][C]=C([C])[C][C][C]=[C][C])C([C])=[C];177.1283:[C]([C][C]=C([C])[C][C][C]=C([C])[C]=O)[C];187.1476:[C]([C][C]=C([C])[C][C][C]=C([C])[C])C([C])=[C];189.1648:[C]([C][C]=C([C])[C])C([C])=[C][C][C]C([C])=[C];193.1222:[C]([C])C([C])=[C][C][C]C([C])=[C][C]O[C]=O;195.1384:[C]([C])C([C])=[C][C][C]C([C])=[C][C]O[C]=O;203.1431:[C]([C][C]=C([C])[C][C][C]=C([C])[C]=O)[C]=[C][C];211.1456:[C]([C][C]C([C])=[C][C]OC(C([C])=[C][O])=O)=[C];245.1548:[C]([C][C])C([C])=[C][C][C]C([C])=[C][C]OC(C([C])=[C])=O;246.1567:[C]([C][C]=C([C])[C])C([C])=[C][C][C]C([C])=[C][C]O[C]=O;271.1695:[C]([C][C]=[C][C])C([C])=[C][C][C]C([C])=[C][C]OC(C([C])=[C])=O;285.185:[C]([C][C]=C([C])[C])C([C])=[C][C][C]C([C])=[C][C]OC(C([C])=[C])=O;312.2042:[C]([C][C]=C([C])[C][C][C])C([C])=[C][C][C]C([C])=[C][C]OC(C([C])=[C])=O;317.2258:[C]([C][C]=C([C])[C][C][C]=C([C])[C]=O)[C]=[C][C][C]C([C])=[C][C]O[C]=O;318.2306:[C]([C][C]=C([C])[C][C])C([C])=[C][C][C]C([C])=[C][C]OC(C([C])=[C][O])=O;353.2472:[C]([C][C]=C([C])[C][C][C]=C([C])[C])C([C])=[C][C][C]C([C])=[C][C]OC(C([C])=[C])=O;354.2513:[C]([C][C]=C([C])[C][C][C]=C([C])[C])C([C])=[C][C][C]C([C])=[C][C]OC(C([C])=[C])=O;355.2617:[C]([C][C]=C([C])[C][C][C]=C([C])[C])C([C])=[C][C][C]C([C])=[C][C]OC(C([C])=[C])=O;356.2691:[C]([C][C]=C([C])[C][C][C]=C([C])[C]=O)C([C])=[C][C][C]C([C])=[C][C]O[C]C([C])=[C];371.2577:[C]([C][C]=C([C])[C][C][C]=C([C])[C]=O)C([C])=[C][C][C]C([C])=[C][C]OC(C([C])=[C])=O;372.2629:[C]([C][C]=C([C])[C][C][C]=C([C])[C]=O)C([C])=[C][C][C]C([C])=[C][C]OC(C([C])=[C])=O 388.261359632 CNP0226457 C24H36O4 81.0703:[C6H10-H]+;83.0481:[C5H7O]+;85.065:[C5H7O+H]+H+;93.0701:[C7H11-2H]+;95.0855:[C7H12-H]+;96.0881:[C7H12]+;107.085:[C8H12-H]+;109.0653:[C7H9O]+;109.1012:[C8H12]+H+;119.0854:[C9H13-2H]+;121.0637:[C8H10O-H]+;121.101:[C9H14-H]+;123.0805:[C8H10O]+H+;125.0959:[C8H12O]+H+;133.1015:[C10H15-2H]+;135.0804:[C9H12O-H]+;135.1178:[C10H16-H]+;147.1172:[C11H17-2H]+;149.0953:[C10H14O-H]+;161.1328:[C12H19-2H]+;165.1261:[C11H17O]+;174.1337:[C13H20-2H]+;175.1124:[C12H17O-2H]+;175.1507:[C13H20-H]+;177.1283:[C12H17O]+;187.1476:[C14H21-2H]+;189.1648:[C14H22-H]+;193.1222:[C12H18O2-H]+;195.1384:[C12H18O2]+H+;203.1431:[C14H20O-H]+;211.1456:[C12H16O3+2H]+H+;245.1548:[C16H22O2-H]+;246.1567:[C16H24O2-2H]+;271.1695:[C18H25O2-2H]+;285.185:[C19H27O2-2H]+;312.2042:[C21H30O2-2H]+;317.2258:[C20H28O3]+H+;318.2306:[C20H31O3-H]+;353.2472:[C24H34O2-H]+;354.2513:[C24H34O2]+;355.2617:[C24H34O2]+H+;356.2691:[C24H35O2]+H+;371.2577:[C24H34O3]+H+;372.2629:[C24H34O3+H]+H+ UHFFFAOYSA JYQVRBSGMTVCKG 718.6337112571009 81.0703_105.5;83.0481_26.1;85.065_34.4;93.0701_88.8;95.0855_188.7;96.0881_45.5;107.085_43.3;109.0653_34.4;109.1012_83.3;119.0854_105.5;121.0637_27.8;121.101_32.7;123.0805_46.6;125.0959_47.7;133.1015_88.8;135.0804_25.5;135.1178_61.1;147.1172_111.0;149.0953_48.3;161.1328_44.4;165.1261_22.8;174.1337_25.5;175.1124_53.3;175.1507_27.2;177.1283_36.6;187.1476_25.5;189.1648_24.4;193.1222_122.1;195.1384_24.4;203.1431_27.8;211.1456_46.6;245.1548_188.7;246.1567_61.1;271.1695_166.5;285.185_28.3;312.2042_23.3;317.2258_105.5;318.2306_31.1;353.2472_999.0;354.2513_210.9;355.2617_172.1;356.2691_53.3;371.2577_444.0;372.2629_66.6 44 105 873 873_CNP0226457 0.7660880731719354 0.6080354214247876 InChI=1S/C24H36O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-19-16-20(25)21-23(27)17(2)22(26)18(3)24(21)28-19/h16,26-27H,4-15H2,1-3H3 1056.0;1056.0;1156.0;1256.0;1056.0;1056.0;896.0;1256.0;1056.0;1672.0;1056.0;1572.0;1256.0;1256.0;1056.0;1056.0;1784.0;1508.0;1784.0;1044.0;1044.0;1256.0;1256.0;1508.0;720.0;820.0;1056.0;1256.0;920.0;1080.0;360.0;460.0;1056.0;1256.0;1256.0;1056.0 2 81.0703:[C]([C])[C][C][c][c];83.0481:[C]([C])[C]c([c])o;85.065:[C]([C])[C]c([c])o;93.0701:[C]([C])[C][C][C][c][c];95.0496:[C]([C])[C][c][c]c=O;95.0855:[C]([C])[C][C][C][c][c];96.0881:[C]([C])[C][C][C][C][C];107.085:[C]([C])[C][C][C][C][c][c];109.0653:[C]([C])[C][C][c][c]c=O;109.1012:[C]([C])[C][C][C][C][c][c];121.0637:[C]([C])[C][C][C][c][c]c=O;121.101:[C]([C])[C][C][C][C][C][c][c];123.0805:[C]([C])[C][C][C][c][c]c=O;125.0959:[C]([C])[C][C][C][C]c([c])o;135.0804:[C]([C])[C][C][C][C][c][c]c=O;135.1178:[C]([C])[C][C][C][C][C][C][c][c];149.0228:c1([C])c([c]c(c(c=O)[c]1)[O])[O];149.0953:[C]([C])[C][C][C][C][C][c][c]c=O;165.1261:[C]([C])[C][C][C][C][C][C][c][c]c=O;177.1283:[C]([C])[C][C][C][C][C][C][C][c][c]c=O;193.1222:[C]([C])[C][C][C][C][C][C][C]c([c]c=O)o;195.1384:[C]([C])[C][C][C][C][C][C][C]c([c]c=O)o;245.1548:[C]([C])[C][C][C][C][C][C][C]c1[c]c([c]c([c][C])o1)=O;246.1567:[C]([C])[C][C][C][C][C][C][C]c1[c]c([c]c([c][C])o1)=O;285.185:[C]([C])[C][C][C][C][C][C][C][C][C][C][C]c1[c]c(c([c])[c]o1)=O;293.1862:[C]([C])[C][C][C][C][C][c]oc1c([C])c(c([C])c(c1c=O)[O])[O];312.2042:[C]([C])[C][C][C][C][C][C][C][C][C][C][C]c1[c]c([c]c(c([C])[c])o1)=O;317.2258:[C]([C])[C][C][C][C][C][C][C][C]c([c])oc1c([C])c(c([C])c([c]1)[O])[O];318.2306:[C]([C])[C][C][C][C][C][C][C][C]c([c])oc1c([C])c(c([C])c([c]1)[O])[O];335.236:[C]([C])[C][C][C][C][C][C][C][C][c]oc1c([C])c(c([C])c(c1c=O)[O])[O];353.2472:[C]([C])[C][C][C][C][C][C][C][C][C][C][C]c1[c]c(c2[c]c([C])[c]c([C])c2o1)=O;354.2513:[C]([C])[C][C][C][C][C][C][C][C][C][C][C]c1[c]c(c2[c]c([C])[c]c([C])c2o1)=O;355.2617:[C]([C])[C][C][C][C][C][C][C][C][C][C][C]c1[c]c(c2[c]c([C])[c]c([C])c2o1)=O;356.2691:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][c][c]c(c1c(c([C])[c]c([C])[c]1)[O])=O;371.2577:[C]([C])[C][C][C][C][C][C][C][C][C][C][C]c1[c]c(c2c(c([C])[c]c([C])c2o1)[O])=O;372.2629:[C]([C])[C][C][C][C][C][C][C][C][C][C][C]c1[c]c(c2c(c([C])[c]c([C])c2o1)[O])=O 388.261359632 CNP0267081 C24H36O4 81.0703:[C6H9]+;83.0481:[C5H7O]+;85.065:[C5H7O+H]+H+;93.0701:[C7H11-2H]+;95.0496:[C6H7O]+;95.0855:[C7H11]+;96.0881:[C7H14-2H]+;107.085:[C8H13-2H]+;109.0653:[C7H9O]+;109.1012:[C8H13]+;121.0637:[C8H11O-2H]+;121.101:[C9H15-2H]+;123.0805:[C8H11O]+;125.0959:[C8H13O]+;135.0804:[C9H13O-2H]+;135.1178:[C10H17-2H]+;149.0228:[C8H5O3]+;149.0953:[C10H15O-2H]+;165.1261:[C11H17O]+;177.1283:[C12H19O-2H]+;193.1222:[C12H19O2-2H]+;195.1384:[C12H19O2]+;245.1548:[C16H22O2-H]+;246.1567:[C16H22O2]+;285.185:[C19H27O2-2H]+;293.1862:[C17H22O4+2H]+H+;312.2042:[C21H30O2-2H]+;317.2258:[C20H29O3]+;318.2306:[C20H29O3]+H+;335.236:[C20H28O4+2H]+H+;353.2472:[C24H32O2]+H+;354.2513:[C24H32O2+H]+H+;355.2617:[C24H32O2+2H]+H+;356.2691:[C24H35O2]+H+;371.2577:[C24H34O3]+H+;372.2629:[C24H34O3+H]+H+ UHFFFAOYSA GNUNOKSCGSDTIV 718.6147509431868 81.0703_105.5;83.0481_26.1;85.065_34.4;93.0701_88.8;95.0496_27.8;95.0855_188.7;96.0881_45.5;107.085_43.3;109.0653_34.4;109.1012_83.3;121.0637_27.8;121.101_32.7;123.0805_46.6;125.0959_47.7;135.0804_25.5;135.1178_61.1;149.0228_99.9;149.0953_48.3;165.1261_22.8;177.1283_36.6;193.1222_122.1;195.1384_24.4;245.1548_188.7;246.1567_61.1;285.185_28.3;293.1862_40.5;312.2042_23.3;317.2258_105.5;318.2306_31.1;335.236_505.1;353.2472_999.0;354.2513_210.9;355.2617_172.1;356.2691_53.3;371.2577_444.0;372.2629_66.6 36 105 873 873_CNP0267081 0.7514734929477553 0.6033514334056703 InChI=1S/C24H36O4/c1-7-18-9-10-20-19(15(18)2)13-21(28-17(4)26)22-23(5,14-27-16(3)25)11-8-12-24(20,22)6/h7,19-22H,1,8-14H2,2-6H3 696.0;1256.0;1056.0;1244.0;796.0;696.0;796.0;1044.0;1044.0;1044.0;1244.0;796.0;696.0;1539.0;796.0;696.0;1256.0;1156.0;1056.0;1592.0;1492.0;1392.0;1256.0;1392.0;1156.0;1492.0;1392.0;1392.0;1256.0;1056.0;1156.0;1144.0;1044.0;1256.0;1256.0;1056.0;1056.0;1256.0;1256.0;1256.0;1244.0;796.0;696.0;1244.0;1244.0;1244.0;796.0;908.0;808.0;708.0;960.0;960.0;1856.0;1686.0;1586.0;1486.0;843.0;743.0 2 81.0703:[C](=[C])C([C])=[C][C];83.0481:[C]([C])[C]([C])[C][O];85.065:[C]([C])[C]([C])[C][O];91.0537:[C]1[C][C]=C([C])[C][C]1;93.0701:[C](=[C])C([C][C])=[C][C];95.0855:[C](=[C])C([C][C])=[C][C];96.0881:[C](=[C])C([C][C])=[C][C];105.0695:[C](=[C])C=1[C][C][C][C][C]1;107.085:[C]1[C][C]=C([C])[C]([C])[C]1;109.1012:[C]1[C][C][C]([C])[C][C]1[C];117.0691:[C](=[C])C=1[C][C][C][C]([C])[C]1;119.0854:[C](=[C])C=1[C][C][C][C]C1[C];121.101:[C](=[C])C=1[C][C][C][C]C1[C];125.0959:[C]([C][C])[C]([C])[C]O[C][C];133.1015:[C](=[C])C=1[C][C][C][C]([C])C1[C];135.1178:[C](=[C])C=1[C][C][C][C]([C])C1[C];145.1012:[C](=[C])C=1[C][C][C][C]([C][C])C1[C];146.1032:[C](=[C])C=1[C][C][C][C]([C][C])C1[C];147.1172:[C](=[C])C=1[C][C][C][C]([C][C])C1[C];158.104:[C](=[C])C=1[C][C][C]([C]C1[C])[C]([C])[C];159.1157:[C](=[C])C=1[C][C][C]([C]C1[C])[C]([C])[C];160.1204:[C](=[C])C=1[C][C][C]([C]C1[C])[C]([C])[C];161.0945:[C](=[C])C=1[C][C][C][C]([C][C][O])C1[C];161.1328:[C](=[C])C([C])=C([C])[C][C]([C])[C]([C])[C];165.1261:[C](=[C])C=1[C][C][C][C]([C][C][O])C1[C];173.1319:[C](=[C])C=1[C][C][C]([C]([C])C1[C])[C]([C])[C];174.1337:[C](=[C])C=1[C][C][C]([C]([C])C1[C])[C]([C])[C];175.1507:[C](=[C])C([C])=C([C])[C][C]([C])[C]([C])[C][C];185.1314:[C](=[C])C=1[C][C][C]2[C]([C][C][C][C]2[C])C1[C];187.1476:[C](=[C])C=1[C][C][C]2[C]([C][C][C][C]2[C])C1[C];189.1648:[C](=[C])C=1[C][C][C]2[C]([C][C][C][C]2[C])C1[C];193.1222:[C](=[C])C=1[C][C][C][C]([C][C]OC([C])=O)[C]1;195.1384:[C]1[C][C][C]([C])[C]([C]([C])OC([C])=O)[C]1[C];199.1472:[C](=[C])C=1[C][C][C]2[C]([C][C][C]C2([C])[C])C1[C];201.1263:[C](=[C])C=1[C][C][C]2[C]([C][C]([C][C]2[C])[O])C1[C];203.1431:[C](=[C])C=1[C][C][C]2[C]([C][C]([C][C]2[C])[O])C1[C];211.1456:[C]1[C][C][C]([C])[C]([C]OC([C])=O)C1([C])[C][O];213.1642:[C](=[C])C=1[C][C][C]2[C]([C][C][C]C2([C])[C][C])C1[C];215.1438:[C](=[C])C=1[C][C][C]2[C]([C][C]([C]C2([C])[C])[O])C1[C];229.1612:[C](=[C])C=1[C][C][C]2[C]([C][C]([C]C2([C])[C][C])[O])C1[C];243.1374:[C](=[C])C=1[C][C][C]2[C]([C][C]([C]C2([C])[C])OC([C])=O)[C]1;245.1548:[C](=[C])C=1[C][C][C]2[C]([C][C]([C][C]2[C])OC([C])=O)C1[C];246.1567:[C](=[C])C=1[C][C][C]2[C]([C][C]([C][C]2[C])OC([C])=O)C1[C];257.1534:[C](=[C])C=1[C][C][C]2[C]([C][C]([C]C2([C])[C][C])OC([C])=O)[C]1;271.1695:[C](=[C])C=1[C][C][C]2[C]([C][C]([C]C2([C])[C][C][C])OC([C])=O)[C]1;285.185:[C](=[C])C=1[C][C][C]([C][C]1)C2([C])[C][C][C]C([C])([C]OC([C])=O)[C]2;293.1862:[C]1[C][C]C2([C])[C][C][C][C]([C]2C1([C])[C]OC([C])=O)OC([C])=O;312.2042:[C](=[C])C=1[C][C][C]2[C]([C][C]([C]3C([C])([C][C][C]C23[C])[C])OC([C])=O)[C]1;317.2258:[C]1[C][C]=C([C])[C]2[C][C]([C]3C([C])([C][C][C]C3([C])[C]12)[C][O])OC([C])=O;318.2306:[C]1[C][C]=C([C])[C]2[C][C]([C]3C([C])([C][C][C]C3([C])[C]12)[C][O])OC([C])=O;335.236:[C]1[C][C]C2([C])[C]([C])[C]([C][C]([C]2C1([C])[C]OC([C])=O)OC([C])=O)[C][C];336.2381:[C]1[C][C]C2([C])[C]([C])[C]([C][C]([C]2C1([C])[C]OC([C])=O)OC([C])=O)[C][C];338.258:[C]([C])[C]1[C]([C][C]([C](C([C])([C])[C]OC([C])=O)C1([C])[C])OC([C])=O)[C][C];354.2513:[C](=[C])C=1[C][C][C]2[C]([C][C]([C]3C([C])([C][C][C]C23[C])[C]O[C][C])O[C][C])C1[C];355.2617:[C](=[C])C=1[C][C][C]2[C]([C][C]([C]3C([C])([C][C][C]C23[C])[C]O[C][C])O[C][C])C1[C];356.2691:[C](=[C])C=1[C][C][C]2[C]([C][C]([C]3C([C])([C][C][C]C23[C])[C]O[C][C])O[C][C])C1[C];371.2577:[C](=[C])C=1[C][C][C]2[C]([C][C]([C]3C([C])([C][C][C]C23[C])[C]O[C][C])OC([C])=O)C1[C];372.2629:[C](=[C])C=1[C][C][C]2[C]([C][C]([C]3C([C])([C][C][C]C23[C])[C]O[C][C])OC([C])=O)C1[C] 388.261359632 CNP0331531 C24H36O4 81.0703:[C6H8]+H+;83.0481:[C5H9O-2H]+;85.065:[C5H9O]+;91.0537:[C7H9-2H]+;93.0701:[C7H10-H]+;95.0855:[C7H10]+H+;96.0881:[C7H10+H]+H+;105.0695:[C8H9]+;107.085:[C8H11]+;109.1012:[C8H13]+;117.0691:[C9H11-2H]+;119.0854:[C9H12-H]+;121.101:[C9H12]+H+;125.0959:[C8H14O-H]+;133.1015:[C10H14-H]+;135.1178:[C10H14]+H+;145.1012:[C11H15-2H]+;146.1032:[C11H15-H]+;147.1172:[C11H15]+;158.104:[C12H16-2H]+;159.1157:[C12H16-H]+;160.1204:[C12H16]+;161.0945:[C11H15O-2H]+;161.1328:[C12H17]+;165.1261:[C11H15O+H]+H+;173.1319:[C13H18-H]+;174.1337:[C13H18]+;175.1507:[C13H19]+;185.1314:[C14H19-2H]+;187.1476:[C14H19]+;189.1648:[C14H19+H]+H+;193.1222:[C12H15O2+H]+H+;195.1384:[C12H19O2]+;199.1472:[C15H21-2H]+;201.1263:[C14H19O-2H]+;203.1431:[C14H19O]+;211.1456:[C12H19O3]+;213.1642:[C16H23-2H]+;215.1438:[C15H21O-2H]+;229.1612:[C16H23O-2H]+;243.1374:[C16H21O2-2H]+;245.1548:[C16H22O2-H]+;246.1567:[C16H22O2]+;257.1534:[C17H23O2-2H]+;271.1695:[C18H25O2-2H]+;285.185:[C19H27O2-2H]+;293.1862:[C17H26O4-H]+;312.2042:[C21H30O2-2H]+;317.2258:[C20H30O3-H]+;318.2306:[C20H30O3]+;335.236:[C20H31O4]+;336.2381:[C20H31O4]+H+;338.258:[C20H31O4+2H]+H+;354.2513:[C24H36O2-2H]+;355.2617:[C24H36O2-H]+;356.2691:[C24H36O2]+;371.2577:[C24H36O3-H]+;372.2629:[C24H36O3]+ UHFFFAOYSA SNAWFDHPTJMVKB 713.0789173960368 81.0703_105.5;83.0481_26.1;85.065_34.4;91.0537_61.1;93.0701_88.8;95.0855_188.7;96.0881_45.5;105.0695_116.6;107.085_43.3;109.1012_83.3;117.0691_26.6;119.0854_105.5;121.101_32.7;125.0959_47.7;133.1015_88.8;135.1178_61.1;145.1012_116.6;146.1032_22.2;147.1172_111.0;158.104_22.8;159.1157_88.8;160.1204_22.8;161.0945_26.6;161.1328_44.4;165.1261_22.8;173.1319_52.2;174.1337_25.5;175.1507_27.2;185.1314_53.3;187.1476_25.5;189.1648_24.4;193.1222_122.1;195.1384_24.4;199.1472_47.2;201.1263_38.3;203.1431_27.8;211.1456_46.6;213.1642_30.0;215.1438_23.9;229.1612_28.9;243.1374_36.6;245.1548_188.7;246.1567_61.1;257.1534_25.0;271.1695_166.5;285.185_28.3;293.1862_40.5;312.2042_23.3;317.2258_105.5;318.2306_31.1;335.236_505.1;336.2381_127.7;338.258_22.8;354.2513_210.9;355.2617_172.1;356.2691_53.3;371.2577_444.0;372.2629_66.6 58 105 873 873_CNP0331531 0.7940991470280894 0.6007221237921336 InChI=1S/C24H36O4/c1-7-8-20(26)28-24(6)12-11-18(25)16(5)13-19-21-15(4)9-10-17(14(2)3)22(21)23(24)27-19/h14,17,19,21-23H,4-5,7-13H2,1-3,6H3 1404.0;696.0;1156.0;460.0;1244.0;1044.0;796.0;1044.0;1044.0;1504.0;1404.0;1056.0;796.0;1244.0;1256.0;1044.0;1056.0;1156.0;1044.0;796.0;1244.0;1044.0;1244.0;1616.0;1244.0;1516.0;1144.0;1616.0;1044.0;1504.0;796.0;1404.0;1156.0;1439.0;1244.0;1044.0;696.0;1516.0;1244.0;796.0;696.0;808.0;1256.0;808.0;1144.0;360.0;360.0;696.0;796.0;1504.0;1663.0;1563.0;1463.0;820.0;720.0 2 81.0703:C(=[C])([C])[C][C][C];83.0481:C(=[C])([C])C([C])=O;85.065:[C]([C][C]=O)[C][C];89.0595:[C]([C])[C]C(=O)[O];91.0537:[C]1[C]C(=[C])[C][C][C]1;93.0701:[C]1[C]C(=[C])[C][C][C]1;95.0496:[C][C]C(C(=[C])[C])=O;95.0855:[C]([C][C]=[C])[C][C][C];96.0881:[C]([C][C]=[C])[C][C][C];105.0695:C(=[C])([C])[C][C][C][C]=[C];107.085:C(=[C])([C])[C][C][C][C]=[C];109.0653:[C]([C]C([C]=[C])=O)[C][C];109.1012:[C]([C][C]=[C])[C][C]([C])[C];119.0854:[C]1[C]C(=[C])[C][C][C]1[C][C];121.0637:[C]([C]C(C(=[C])[C])=O)[C][C];121.101:[C]1[C]C(=[C])[C][C][C]1[C][C];123.0805:[C]([C]C(C(=[C])[C])=O)[C][C];125.0959:[C]([C]C(C(=[C])[C])=O)[C][C];135.0804:[C]1[C]C(=[C])[C]2[C]O[C][C]2[C]1;135.1178:[C]1[C]C(=[C])[C][C][C]1[C]([C])[C];147.0794:[C]1[C]C(=[C])[C]2[C]([C])O[C][C]2[C]1;149.0953:[C]1[C]C(=[C])[C]2[C]([C])O[C][C]2[C]1;158.104:[C]([C])C(=O)O[C]([C])[C][C][C]=O;160.1204:[C]1[C]C(=[C])[C]([C])[C]([C]1[C]([C])[C])[C];161.0945:[C]1[C]C(=[C])[C]2[C]O[C][C]2[C]1[C][C];161.1328:[C]1[C]C(=[C])[C]([C])[C]([C]1[C]([C])[C])[C];165.1261:[C]1[C]C(=[C])[C]2[C]O[C][C]2[C]1[C][C];174.1337:[C]1[C]C(=[C])[C]([C][C])[C]([C]1[C]([C])[C])[C];175.1124:[C]1[C]C(=[C])[C]2[C]([C][C]=[C])O[C][C]2[C]1;175.1507:[C]([C]C(=[C])[C][C][C][C]=[C])[C][C]([C])[C];177.1283:[C]1[C]C(=[C])[C]2[C]O[C][C]2[C]1[C]([C])[C];189.1648:[C]([C])([C])[C]([C])[C][C](C(=[C])[C])[C][C][C]=[C];193.1222:[C]1[C]C(C(=[C])[C][C]2[C][C][C]([C]1[C])O2)=O;195.1384:[C]([C])[C]C(=O)O[C]([C])[C][C][C]C(=[C])[C];201.1263:[C]1[C]C(=[C])[C]2[C]([C][C]=[C])O[C][C]2[C]1[C][C];203.1431:[C]1[C]C(=[C])[C]2[C]([C][C]=[C])O[C][C]2[C]1[C][C];211.1456:[C]([C])[C]C(=O)O[C]([C])[C][C]C(C(=[C])[C])=O;229.1612:[C]1[C]C(=[C])[C]([C][C]C(=[C])[C]=O)[C]([C]1[C]([C])[C])[C];243.1374:[C]1[C]C(=[C])[C]2[C]([C]C(=[C])C([C])=O)O[C][C]2[C]1[C][C];245.1548:[C]1[C]C(=[C])[C]2[C]([C]C(=[C])[C]=O)O[C][C]2[C]1[C]([C])[C];246.1567:[C]1[C]C(=[C])[C]2[C]([C]C(=[C])[C]=O)O[C][C]2[C]1[C]([C])[C];257.1534:[C]1[C]C(=[C])[C]2[C]3[C]C(=[C])C([C][C][C]([C])[C]([C]2[C]1)O3)=O;271.1695:[C]1[C]C(C(=[C])[C][C]2[C]([C]=[C])[C]([C][C]([C])[C])[C]([C]1[C])O2)=O;285.185:[C]1[C]C(=[C])[C]2[C]3[C]C(=[C])C([C][C][C]([C])[C]([C]2[C]1[C][C])O3)=O;293.1862:[C]([C])[C]C(=O)OC1([C])[C][C]C(C(=[C])[C][C]2[C][C]([C])[C]1O2)=O;317.2258:[C]1[C]C(=[C])[C]2[C]3[C]C(=[C])C([C][C]C([C])([C]([C]2[C]1[C]([C])[C])O3)[O])=O;318.2306:[C]1[C]C(=[C])[C]2[C]3[C]C(=[C])C([C][C]C([C])([C]([C]2[C]1[C]([C])[C])O3)[O])=O;335.236:[C]([C])[C]C(=O)OC1([C])[C][C]C(C(=[C])[C][C]2[C][C]([C][C]([C])[C])[C]1O2)=O;336.2381:[C]([C])[C]C(=O)OC1([C])[C][C]C(C(=[C])[C][C]2[C][C]([C][C]([C])[C])[C]1O2)=O;338.258:[C]([C])[C]C(=O)OC([C])([C][C]C(C(=[C])[C])=O)[C]([C][C]([C][C])[C]([C])[C])[O];354.2513:[C]([C])[C]C(=O)OC1([C])[C][C][C]C(=[C])[C][C][C]2C(=[C])[C][C][C]([C]([C])[C])[C]2[C]1;355.2617:[C]([C])[C]C(=O)OC1([C])[C][C][C]C(=[C])[C][C][C]2C(=[C])[C][C][C]([C]([C])[C])[C]2[C]1;356.2691:[C]([C])[C]C(=O)OC1([C])[C][C][C]C(=[C])[C][C][C]2C(=[C])[C][C][C]([C]([C])[C])[C]2[C]1;371.2577:[C]([C])[C]C(=O)OC1([C])[C][C]C(C(=[C])[C][C][C]2C(=[C])[C][C][C]([C]([C])[C])[C]2[C]1)=O;372.2629:[C]([C])[C]C(=O)OC1([C])[C][C]C(C(=[C])[C][C][C]2C(=[C])[C][C][C]([C]([C])[C])[C]2[C]1)=O 388.261359632 CNP0151925 C24H36O4 81.0703:[C6H8]+H+;83.0481:[C5H6O]+H+;85.065:[C5H7O+H]+H+;89.0595:[C4H7O2+H]+H+;91.0537:[C7H9-2H]+;93.0701:[C7H9]+;95.0496:[C6H8O-H]+;95.0855:[C7H11]+;96.0881:[C7H11]+H+;105.0695:[C8H10-H]+;107.085:[C8H10]+H+;109.0653:[C7H9O]+;109.1012:[C8H14-H]+;119.0854:[C9H13-2H]+;121.0637:[C8H11O-2H]+;121.101:[C9H13]+;123.0805:[C8H11O]+;125.0959:[C8H11O+H]+H+;135.0804:[C9H11O]+;135.1178:[C10H16-H]+;147.0794:[C10H13O-2H]+;149.0953:[C10H13O]+;158.104:[C8H11O3+2H]+H+;160.1204:[C12H18-2H]+;161.0945:[C11H15O-2H]+;161.1328:[C12H18-H]+;165.1261:[C11H15O+H]+H+;174.1337:[C13H20-2H]+;175.1124:[C12H15O]+;175.1507:[C13H20-H]+;177.1283:[C12H18O-H]+;189.1648:[C14H21]+;193.1222:[C12H15O2+H]+H+;195.1384:[C12H18O2]+H+;201.1263:[C14H19O-2H]+;203.1431:[C14H19O]+;211.1456:[C12H18O3]+H+;229.1612:[C16H22O-H]+;243.1374:[C16H21O2-2H]+;245.1548:[C16H22O2-H]+;246.1567:[C16H22O2]+;257.1534:[C17H22O2-H]+;271.1695:[C18H25O2-2H]+;285.185:[C19H26O2-H]+;293.1862:[C17H23O4+H]+H+;317.2258:[C20H29O3]+;318.2306:[C20H29O3]+H+;335.236:[C20H30O4]+H+;336.2381:[C20H30O4+H]+H+;338.258:[C20H32O4+H]+H+;354.2513:[C24H36O2-2H]+;355.2617:[C24H36O2-H]+;356.2691:[C24H36O2]+;371.2577:[C24H36O3-H]+;372.2629:[C24H36O3]+ UHFFFAOYSA AJPPBQVHBKKGAA 709.9714328540068 81.0703_105.5;83.0481_26.1;85.065_34.4;89.0595_28.9;91.0537_61.1;93.0701_88.8;95.0496_27.8;95.0855_188.7;96.0881_45.5;105.0695_116.6;107.085_43.3;109.0653_34.4;109.1012_83.3;119.0854_105.5;121.0637_27.8;121.101_32.7;123.0805_46.6;125.0959_47.7;135.0804_25.5;135.1178_61.1;147.0794_72.2;149.0953_48.3;158.104_22.8;160.1204_22.8;161.0945_26.6;161.1328_44.4;165.1261_22.8;174.1337_25.5;175.1124_53.3;175.1507_27.2;177.1283_36.6;189.1648_24.4;193.1222_122.1;195.1384_24.4;201.1263_38.3;203.1431_27.8;211.1456_46.6;229.1612_28.9;243.1374_36.6;245.1548_188.7;246.1567_61.1;257.1534_25.0;271.1695_166.5;285.185_28.3;293.1862_40.5;317.2258_105.5;318.2306_31.1;335.236_505.1;336.2381_127.7;338.258_22.8;354.2513_210.9;355.2617_172.1;356.2691_53.3;371.2577_444.0;372.2629_66.6 55 105 873 873_CNP0151925 0.7947822323268581 0.5993368836364551 InChI=1S/C24H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(26)24-22(27)18-20(25)19-23(24)28/h5-6,8-9,18-19,25,27-28H,2-4,7,10-17H2,1H3 696.0;2036.0;796.0;1572.0;696.0;796.0;1672.0;696.0;448.0;796.0;1672.0;696.0;1772.0;1672.0;796.0;1672.0;796.0;448.0;1191.0;1291.0;796.0;1772.0;720.0;820.0;708.0;920.0;1103.0;360.0;460.0;796.0;1672.0;1672.0;1572.0 2 81.0703:[C]([C])=[C][C][C]=[C];83.0481:[C]([C])[C][C][C]=O;85.065:[C]([C])[C][C][C]=O;93.0701:[C]([C])[C]=[C][C][C]=[C];95.0496:[C]([C])[C][C]C([c])=O;95.0855:[C]([C])[C]=[C][C][C]=[C];96.0881:[C]([C])[C][C][C]=[C][C];107.085:[C]([C])[C][C]=[C][C][C]=[C];109.0653:[C]([C])[C][C][C]C([c])=O;109.1012:[C]([C])[C][C]=[C][C][C]=[C];121.101:[C]([C])[C][C]=[C][C][C]=[C][C];123.0805:[C]([C])[C][C][C][C]C([c])=O;125.0959:[C]([C])[C][C][C][C][C][C]=O;135.1178:[C]([C])[C][C]=[C][C][C]=[C][C][C];149.0228:[c]1[c]c(c(C([C])=O)c([c]1)[O])[O];165.1261:[C](=[C])[C][C][C][C][C][C][C][C][C]=O;177.1283:[C](=[C])[C][C][C][C][C][C][C][C]C([c])=O;193.1222:[C]([C])[C][C][C][C][C][C]C([c]c([c])[O])=O;195.1384:[C]([C])[C][C][C][C][C][C]C([c]c([c])[O])=O;203.1431:[C]([C])[C]=[C][C][C][C][C][C][C][C][C]C([c])=O;211.1456:[C]([C])[C][C][C][C][C][C]C(c([c][O])[c][O])=O;245.1548:[C](=[C])[C][C]=[C][C][C][C][C][C][C][C][C]C([c][c][O])=O;246.1567:[C](=[C])[C][C]=[C][C][C][C][C][C][C][C][C]C([c][c][O])=O;293.1862:[C](=[C])[C][C][C][C][C][C][C][C]C(c1c([c]c([c]c1[O])[O])[O])=O;317.2258:[C](=[C])[C][C]=[C][C][C][C][C][C][C][C][C][C]c1c([c]c([c]c1[O])[O])[O];318.2306:[C](=[C])[C][C]=[C][C][C][C][C][C][C][C][C][C]c1c([c]c([c]c1[O])[O])[O];335.236:[C]([C])=[C][C][C]=[C][C][C][C][C][C][C][C][C]C(c([c][O])c([c][c][O])[O])=O;353.2472:[C]([C])[C][C][C]=[C][C][C]=[C][C][C][C][C][C][C][C][C]C(c1[c][c][c][c]c1[O])=O;354.2513:[C]([C])[C][C][C]=[C][C][C]=[C][C][C][C][C][C][C][C][C]C(c1[c][c][c][c]c1[O])=O;355.2617:[C]([C])[C][C][C]=[C][C][C]=[C][C][C][C][C][C][C][C][C]C(c1[c][c][c][c]c1[O])=O;356.2691:[C]([C])[C][C][C]=[C][C][C]=[C][C][C][C][C][C][C][C][C][C]c1c([c][c][c]c1[O])[O];371.2577:[C]([C])[C][C][C]=[C][C][C]=[C][C][C][C][C][C][C][C][C]C(c1c([c][c][c]c1[O])[O])=O;372.2629:[C]([C])[C][C][C]=[C][C][C]=[C][C][C][C][C][C][C][C][C]C(c1c([c][c][c]c1[O])[O])=O 388.261359632 CNP0174377 C24H36O4 81.0703:[C6H8]+H+;83.0481:[C5H8O-H]+;85.065:[C5H8O]+H+;93.0701:[C7H10-H]+;95.0496:[C6H8O-H]+;95.0855:[C7H10]+H+;96.0881:[C7H13-H]+;107.085:[C8H12-H]+;109.0653:[C7H10O-H]+;109.1012:[C8H12]+H+;121.101:[C9H14-H]+;123.0805:[C8H12O-H]+;125.0959:[C8H14O-H]+;135.1178:[C10H16-H]+;149.0228:[C8H5O3]+;165.1261:[C11H18O-H]+;177.1283:[C12H18O-H]+;193.1222:[C12H18O2-H]+;195.1384:[C12H18O2]+H+;203.1431:[C14H21O-2H]+;211.1456:[C12H18O3]+H+;245.1548:[C16H23O2-2H]+;246.1567:[C16H23O2-H]+;293.1862:[C17H23O4+H]+H+;317.2258:[C20H27O3+H]+H+;318.2306:[C20H27O3+2H]+H+;335.236:[C20H28O4+2H]+H+;353.2472:[C24H32O2]+H+;354.2513:[C24H32O2+H]+H+;355.2617:[C24H32O2+2H]+H+;356.2691:[C24H35O2]+H+;371.2577:[C24H34O3]+H+;372.2629:[C24H34O3+H]+H+ UHFFFAOYSA WTTZGRGDGPSTHU 708.3342683494508 81.0703_105.5;83.0481_26.1;85.065_34.4;93.0701_88.8;95.0496_27.8;95.0855_188.7;96.0881_45.5;107.085_43.3;109.0653_34.4;109.1012_83.3;121.101_32.7;123.0805_46.6;125.0959_47.7;135.1178_61.1;149.0228_99.9;165.1261_22.8;177.1283_36.6;193.1222_122.1;195.1384_24.4;203.1431_27.8;211.1456_46.6;245.1548_188.7;246.1567_61.1;293.1862_40.5;317.2258_105.5;318.2306_31.1;335.236_505.1;353.2472_999.0;354.2513_210.9;355.2617_172.1;356.2691_53.3;371.2577_444.0;372.2629_66.6 33 105 873 873_CNP0174377 0.7580199625326745 0.5972848959096099 InChI=1S/C24H36O4/c1-15(2)20-13-11-16(3)9-8-10-17(4)12-14-21-24(7,28-21)22(18(5)25)23(20)27-19(6)26/h10-11,13,15,21-23H,8-9,12,14H2,1-7H3 796.0;796.0;696.0;1244.0;1044.0;1244.0;796.0;696.0;1244.0;796.0;1044.0;696.0;1244.0;1244.0;796.0;796.0;696.0;1244.0;1144.0;1044.0;1244.0;796.0;1244.0;1144.0;1044.0;1244.0;1244.0;1244.0;1144.0;1044.0;1044.0;1244.0;1144.0;1244.0;796.0;1044.0;1244.0;796.0;796.0;696.0;1244.0;1060.0;1244.0;1244.0;1144.0;1244.0;808.0;696.0;908.0;796.0;696.0;696.0;796.0;1663.0;1563.0;1463.0;820.0;720.0 2 81.0703:[C]([C])=C([C])[C][C];83.0481:[C]([C])[C]1[C]([C])O1;85.065:[C]([C])[C]1[C]([C])O1;91.0537:[C]([C]=[C][C])=[C][C][C];93.0701:[C]([C]=[C][C])=[C][C][C];95.0496:[C]([C])[C]1C([C])([C])O1;95.0855:[C][C][C]=C([C])[C][C];96.0881:[C][C][C]=C([C])[C][C];105.0695:[C]([C]=C([C])[C])=[C][C][C];107.085:[C]([C][C]=[C][C])C([C])=[C];109.0653:[C]([C][C]=[C])[C]1[C]([C])O1;109.1012:[C]([C][C]=[C][C])C([C])=[C];119.0854:[C]([C])C([C])=[C][C]=[C][C][C];121.0637:[C]([C])=[C][C][C][C]1[C]([C])O1;121.101:[C]([C]=C([C])[C])=[C][C]([C])[C];123.0805:[C]([C]C([C])=[C])[C]1[C]([C])O1;125.0959:[C]([C]C([C])=[C])[C]1[C]([C])O1;131.0858:[C]([C][C]=[C][C])C([C])=[C][C]=[C];132.09:[C]([C][C]=[C][C])C([C])=[C][C]=[C];133.1015:[C]([C][C]=[C][C])C([C])=[C][C]=[C];135.0804:[C]([C]C([C])=[C])[C]1C([C])([C])O1;135.1178:[C]([C])C([C])=[C][C]=[C][C]([C])[C];145.1012:[C]([C][C]=C([C])[C])C([C])=[C][C]=[C];146.1032:[C]([C][C]=C([C])[C])C([C])=[C][C]=[C];147.1172:[C]([C][C]=C([C])[C])C([C])=[C][C]=[C];149.0953:[C]([C])=C([C])[C][C][C]1C([C])([C])O1;158.104:C([C])(=O)O[C][C]C1([C])[C]([C])O1;159.1157:[C]([C][C]=[C][C])C([C])=[C][C]=[C][C][C];160.1204:[C]([C][C]=[C][C])C([C])=[C][C]=[C][C][C];161.1328:[C]([C][C]=[C][C])C([C])=[C][C]=[C][C][C];165.1261:[C][C][C]=C([C])[C][C][C]1C([C])([C])O1;173.1319:[C]([C][C]=C([C])[C])C([C])=[C][C]=[C][C][C];174.1337:[C]([C][C]=C([C])[C])C([C])=[C][C]=[C][C][C];175.1124:[C]([C][C]=C([C])[C][C][C]1[C]([C])O1)[C]=[C];175.1507:[C]([C][C]=[C][C])C([C])=[C][C]=[C][C]([C])[C];177.1283:[C]([C][C]=C([C])[C][C][C]1[C]([C])O1)[C]=[C];187.1476:[C]([C][C]=C([C])[C][C])C([C])=[C][C]=[C][C][C];189.1648:[C]([C][C]=C([C])[C])C([C])=[C][C]=[C][C]([C])[C];193.1222:[C]([C]=C([C])[C])=C([C]([C])[C])[C]OC([C])=O;195.1384:[C]([C]=C([C])[C])=C([C]([C])[C])[C]OC([C])=O;203.1431:[C]([C][C]=C([C])[C][C][C]1C([C])([C])O1)C([C])=[C];211.1456:[C]([C])=C([C]([C])[C])[C]([C]C([C])=O)OC([C])=O;215.1438:[C]([C][C]=C([C])[C][C][C]1[C]([C])O1)C([C])=[C][C]=[C];245.1548:[C]([C][C]=C([C])[C])C([C])=[C][C]=C([C][C])[C]OC([C])=O;246.1567:[C]([C][C]=C([C])[C])C([C])=[C][C]=C([C][C])[C]OC([C])=O;271.1695:[C]([C][C]=C([C])[C][C][C]1C([C])([C]C([C])=O)O1)C([C])=[C][C]=[C];285.185:[C]1[C][C]=C([C])[C][C][C]2C([C])([C](C([C])=O)[C][C]=[C][C]=C1[C])O2;293.1862:[C]([C]=[C][C])=C([C]([C])[C])[C]([C](C([C])=O)C1([C])[C]O1)OC([C])=O;312.2042:[C]1[C][C]=C([C])[C][C][C]2C([C])([C](C([C])=O)[C]C(=[C][C]=C1[C])[C][C])O2;317.2258:[C]([C][C]=C([C])[C])C([C])=[C][C]=C([C]([C])[C])[C]([C]C([C])=O)OC([C])=O;318.2306:[C]([C][C]=C([C])[C])C([C])=[C][C]=C([C]([C])[C])[C]([C]C([C])=O)OC([C])=O;335.236:[C]([C])=C([C])[C][C][C]1C([C])([C](C([C])=O)[C](C(=[C])[C]([C])[C])OC([C])=O)O1;336.2381:[C]([C])=C([C])[C][C][C]1C([C])([C](C([C])=O)[C](C(=[C])[C]([C])[C])OC([C])=O)O1;354.2513:[C]1[C][C]=C([C])[C][C][C][C]([C])[C]([C][C])[C](C(=[C][C]=C1[C])[C]([C])[C])OC([C])=O;355.2617:[C]1[C][C]=C([C])[C][C][C][C]([C])[C]([C][C])[C](C(=[C][C]=C1[C])[C]([C])[C])OC([C])=O;356.2691:[C]1[C][C]=C([C])[C][C][C][C]([C])[C]([C][C])[C](C(=[C][C]=C1[C])[C]([C])[C])OC([C])=O;371.2577:[C]1[C][C]=C([C])[C][C][C][C]([C])[C](C([C])=O)[C](C(=[C][C]=C1[C])[C]([C])[C])OC([C])=O;372.2629:[C]1[C][C]=C([C])[C][C][C][C]([C])[C](C([C])=O)[C](C(=[C][C]=C1[C])[C]([C])[C])OC([C])=O 388.261359632 CNP0157680 C24H36O4 81.0703:[C6H10-H]+;83.0481:[C5H8O-H]+;85.065:[C5H8O]+H+;91.0537:[C7H9-2H]+;93.0701:[C7H9]+;95.0496:[C6H9O-2H]+;95.0855:[C7H12-H]+;96.0881:[C7H12]+;105.0695:[C8H11-2H]+;107.085:[C8H12-H]+;109.0653:[C7H9O]+;109.1012:[C8H12]+H+;119.0854:[C9H13-2H]+;121.0637:[C8H11O-2H]+;121.101:[C9H14-H]+;123.0805:[C8H12O-H]+;125.0959:[C8H12O]+H+;131.0858:[C10H13-2H]+;132.09:[C10H13-H]+;133.1015:[C10H13]+;135.0804:[C9H13O-2H]+;135.1178:[C10H16-H]+;145.1012:[C11H15-2H]+;146.1032:[C11H15-H]+;147.1172:[C11H15]+;149.0953:[C10H15O-2H]+;158.104:[C8H11O3+2H]+H+;159.1157:[C12H17-2H]+;160.1204:[C12H17-H]+;161.1328:[C12H17]+;165.1261:[C11H17O]+;173.1319:[C13H19-2H]+;174.1337:[C13H19-H]+;175.1124:[C12H17O-2H]+;175.1507:[C13H20-H]+;177.1283:[C12H17O]+;187.1476:[C14H21-2H]+;189.1648:[C14H22-H]+;193.1222:[C12H18O2-H]+;195.1384:[C12H18O2]+H+;203.1431:[C14H21O-2H]+;211.1456:[C12H17O3+H]+H+;215.1438:[C15H21O-2H]+;245.1548:[C16H23O2-2H]+;246.1567:[C16H23O2-H]+;271.1695:[C18H25O2-2H]+;285.185:[C19H26O2-H]+;293.1862:[C17H24O4]+H+;312.2042:[C21H30O2-2H]+;317.2258:[C20H30O3-H]+;318.2306:[C20H30O3]+;335.236:[C20H30O4]+H+;336.2381:[C20H30O4+H]+H+;354.2513:[C24H36O2-2H]+;355.2617:[C24H36O2-H]+;356.2691:[C24H36O2]+;371.2577:[C24H36O3-H]+;372.2629:[C24H36O3]+ UHFFFAOYSA CLNOLKVURQCKGV 705.9090993587857 81.0703_105.5;83.0481_26.1;85.065_34.4;91.0537_61.1;93.0701_88.8;95.0496_27.8;95.0855_188.7;96.0881_45.5;105.0695_116.6;107.085_43.3;109.0653_34.4;109.1012_83.3;119.0854_105.5;121.0637_27.8;121.101_32.7;123.0805_46.6;125.0959_47.7;131.0858_138.8;132.09_32.2;133.1015_88.8;135.0804_25.5;135.1178_61.1;145.1012_116.6;146.1032_22.2;147.1172_111.0;149.0953_48.3;158.104_22.8;159.1157_88.8;160.1204_22.8;161.1328_44.4;165.1261_22.8;173.1319_52.2;174.1337_25.5;175.1124_53.3;175.1507_27.2;177.1283_36.6;187.1476_25.5;189.1648_24.4;193.1222_122.1;195.1384_24.4;203.1431_27.8;211.1456_46.6;215.1438_23.9;245.1548_188.7;246.1567_61.1;271.1695_166.5;285.185_28.3;293.1862_40.5;312.2042_23.3;317.2258_105.5;318.2306_31.1;335.236_505.1;336.2381_127.7;354.2513_210.9;355.2617_172.1;356.2691_53.3;371.2577_444.0;372.2629_66.6 58 105 873 873_CNP0157680 0.7782830757710494 0.5937530026684096 InChI=1S/C24H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20-18-22(27)24-21(26)16-19(25)17-23(24)28-20/h16-18,25-26H,2-15H2,1H3 1056.0;1056.0;1156.0;1256.0;1056.0;1056.0;896.0;1256.0;1056.0;1672.0;1056.0;1572.0;1256.0;1256.0;1056.0;1056.0;1508.0;1044.0;1044.0;1256.0;1256.0;1508.0;720.0;820.0;972.0;1256.0;920.0;1080.0;360.0;460.0;1056.0;1256.0;1256.0;1056.0 2 81.0703:[C]([C])[C][C][c][c];83.0481:[C]([C])[C]c([c])o;85.065:[C]([C])[C]c([c])o;93.0701:[C]([C])[C][C][C][c][c];95.0496:[C]([C])[C][c][c]c=O;95.0855:[C]([C])[C][C][C][c][c];96.0881:[C]([C])[C][C][C][C][C];107.085:[C]([C])[C][C][C][C][c][c];109.0653:[C]([C])[C][C][c][c]c=O;109.1012:[C]([C])[C][C][C][C][c][c];121.0637:[C]([C])[C][C][C][c][c]c=O;121.101:[C]([C])[C][C][C][C][C][c][c];123.0805:[C]([C])[C][C][C][c][c]c=O;125.0959:[C]([C])[C][C][C][C]c([c])o;135.0804:[C]([C])[C][C][C][C][c][c]c=O;135.1178:[C]([C])[C][C][C][C][C][C][c][c];149.0228:c1([c]c(c(c([c])=O)[c][c]1)[O])[O];149.0953:[C]([C])[C][C][C][C][C][c][c]c=O;165.1261:[C]([C])[C][C][C][C][C][C][c][c]c=O;177.1283:[C]([C])[C][C][C][C][C][C][C][c][c]c=O;193.1222:[C]([C])[C][C][C][C][C][C][C]c([c]c=O)o;195.1384:[C]([C])[C][C][C][C][C][C][C]c([c]c=O)o;245.1548:[C]([C])[C][C][C][C][C][C][C][C]c1[c]c([c]c([c])o1)=O;246.1567:[C]([C])[C][C][C][C][C][C][C][C]c1[c]c([c]c([c])o1)=O;293.1862:[C]([C])[C][C][C][C][C][C][C][c]oc1[c]c([c]c(c1c=O)[O])[O];317.2258:[C]([C])[C][C][C][C][C][C][C][C][C][C]c([c])oc1[c]c([c]c([c]1)[O])[O];318.2306:[C]([C])[C][C][C][C][C][C][C][C][C][C]c([c])oc1[c]c([c]c([c]1)[O])[O];335.236:[C]([C])[C][C][C][C][C][C][C][C][C][C][c]oc1[c]c([c]c(c1c=O)[O])[O];353.2472:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C]c1[c]c(c2[c][c][c][c]c2o1)=O;354.2513:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C]c1[c]c(c2[c][c][c][c]c2o1)=O;355.2617:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C]c1[c]c(c2[c][c][c][c]c2o1)=O;356.2691:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][c][c]c(c1c([c][c][c][c]1)[O])=O;371.2577:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C]c1[c]c(c2c([c][c][c]c2o1)[O])=O;372.2629:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C]c1[c]c(c2c([c][c][c]c2o1)[O])=O 388.261359632 CNP0299330 C24H36O4 81.0703:[C6H9]+;83.0481:[C5H7O]+;85.065:[C5H7O+H]+H+;93.0701:[C7H11-2H]+;95.0496:[C6H7O]+;95.0855:[C7H11]+;96.0881:[C7H14-2H]+;107.085:[C8H13-2H]+;109.0653:[C7H9O]+;109.1012:[C8H13]+;121.0637:[C8H11O-2H]+;121.101:[C9H15-2H]+;123.0805:[C8H11O]+;125.0959:[C8H13O]+;135.0804:[C9H13O-2H]+;135.1178:[C10H17-2H]+;149.0228:[C8H5O3]+;149.0953:[C10H15O-2H]+;165.1261:[C11H17O]+;177.1283:[C12H19O-2H]+;193.1222:[C12H19O2-2H]+;195.1384:[C12H19O2]+;245.1548:[C16H22O2-H]+;246.1567:[C16H22O2]+;293.1862:[C17H22O4+2H]+H+;317.2258:[C20H29O3]+;318.2306:[C20H29O3]+H+;335.236:[C20H28O4+2H]+H+;353.2472:[C24H32O2]+H+;354.2513:[C24H32O2+H]+H+;355.2617:[C24H32O2+2H]+H+;356.2691:[C24H35O2]+H+;371.2577:[C24H34O3]+H+;372.2629:[C24H34O3+H]+H+ UHFFFAOYSA ASOPTATVXGFPQP 701.7348843501671 81.0703_105.5;83.0481_26.1;85.065_34.4;93.0701_88.8;95.0496_27.8;95.0855_188.7;96.0881_45.5;107.085_43.3;109.0653_34.4;109.1012_83.3;121.0637_27.8;121.101_32.7;123.0805_46.6;125.0959_47.7;135.0804_25.5;135.1178_61.1;149.0228_99.9;149.0953_48.3;165.1261_22.8;177.1283_36.6;193.1222_122.1;195.1384_24.4;245.1548_188.7;246.1567_61.1;293.1862_40.5;317.2258_105.5;318.2306_31.1;335.236_505.1;353.2472_999.0;354.2513_210.9;355.2617_172.1;356.2691_53.3;371.2577_444.0;372.2629_66.6 34 105 873 873_CNP0299330 0.7445567690317615 0.5896001848900768 InChI=1S/C24H36O4/c1-17(2)23-14-13-22(16-27-20(5)25)12-8-10-18(3)9-7-11-19(4)15-24(23)28-21(6)26/h10-11,13-14,17,24H,7-9,12,15-16H2,1-6H3 796.0;1056.0;1156.0;1244.0;1044.0;1256.0;796.0;696.0;1244.0;796.0;1256.0;696.0;1244.0;1256.0;796.0;1056.0;1156.0;1508.0;1244.0;1256.0;796.0;1772.0;1508.0;1256.0;1256.0;1244.0;1144.0;1903.0;1044.0;1056.0;1244.0;1144.0;1784.0;1044.0;1256.0;1244.0;1044.0;796.0;696.0;1256.0;1156.0;1903.0;1244.0;1060.0;1244.0;796.0;808.0;696.0;908.0;1056.0;1056.0;696.0;796.0;1686.0;1586.0;1486.0;843.0;743.0 2 81.0703:[C]([C][C])=C([C])[C];83.0481:[C]([C])C(=[C])[C][O];85.065:[C]([C])C(=[C])[C][O];91.0537:[C]([C][C]=[C][C])[C]=[C];93.0701:[C]([C][C]=[C][C])[C]=[C];95.0496:[C]([C])=C([C])[C][C][O];95.0855:[C]([C])C([C])=[C][C][C];96.0881:[C]([C])C([C])=[C][C][C];105.0695:[C]([C][C][C]=[C])=C([C])[C];107.085:[C]([C][C]=[C][C])C([C])=[C];109.0653:[C]([C])([C])C(=[C])[C]([C])[O];109.1012:[C]([C][C]=[C][C])C([C])=[C];119.0854:[C]([C][C]=[C][C])[C]=[C][C][C];121.0637:[C]([C][C]C(=[C])[C][O])=[C][C];121.101:[C]([C][C]=C([C])[C])C([C])=[C];123.0805:[C]([C][C]C(=[C])[C][O])=[C][C];125.0959:[C]([C][C]C(=[C])[C][O])=[C][C];132.09:[C]([C])C([C])=[C][C][C][C]=[C][C];133.1015:[C]([C][C]=C([C])[C])[C]=[C][C][C];135.0804:[C]([C][C]C(=[C])[C][O])=C([C])[C];135.1178:[C]([C][C]=C([C])[C])C([C])=[C][C];145.1012:[C]([C][C])C([C])=[C][C][C][C]=[C][C];146.1032:[C]([C][C]=[C][C])C([C])=[C][C][C][C];147.1172:[C]([C])=C([C])[C][C]C(=[C])[C]([C])[C];149.0953:[C]([C][C]=C([C])[C][C][O])C([C])=[C];159.1157:[C]([C][C]=[C][C])C([C])=[C][C][C][C]=[C];160.1204:[C]([C][C]=[C][C])C([C])=[C][C][C][C]=[C];161.0945:[C]([C][C]C(=[C][C])[C]O[C][C])=[C][C];161.1328:[C]([C][C]=[C][C])C([C])=[C][C][C][C]=[C];165.1261:[C]([C])=C([C])[C][C](C(=[C])[C]([C])[C])[O];173.1319:[C]([C][C][C]=[C][C]=[C][C]([C])[C])=C([C])[C];174.1337:[C]([C][C][C]=[C][C]=[C][C]([C])[C])=C([C])[C];175.1124:[C]([C][C])C([C])=[C][C][C]C(=[C][C])[C][O];175.1507:[C]([C][C][C]=[C][C]=[C][C]([C])[C])=C([C])[C];177.1283:[C][C][C]=C([C])[C][C](C(=[C])[C]([C])[C])[O];187.1476:[C]([C])C([C])=[C][C][C][C]=[C][C]=[C][C]([C])[C];189.1648:[C]([C])C([C])=[C][C][C][C]=[C][C]=[C][C]([C])[C];193.1222:[C]([C][C]=C([C])[C][C]OC([C])=O)C([C])=[C];195.1384:[C]([C][C]=C([C])[C][C]OC([C])=O)C([C])=[C];203.1431:[C]([C][C]C(=[C][C]=[C][C]([C])[C])[C][O])=C([C])[C];211.1456:[C]([C]=C([C])[C][O])=C([C]([C])[C])[C]OC([C])=O;229.1612:[C]([C][C]=[C][C])C([C])=[C][C][C]C(=[C][C])[C]O[C][C];245.1548:[C]([C])=C([C])[C][C](C(=[C][C]=[C][C])[C]([C])[C])OC([C])=O;246.1567:[C]([C][C]=[C][C])C([C])=[C][C][C]C(=[C][C])[C]OC([C])=O;257.1534:[C]([C][C]=[C][C])C([C])=[C][C][C]C(=[C][C]=[C])[C]OC([C])=O;271.1695:[C]1[C][C]=C([C])[C][C]([C]=[C][C]=[C][C][C][C]=C1[C])OC([C])=O;285.185:[C]1[C][C]=C([C])[C][C]([C]=[C][C]=C([C][C][C]=C1[C])[C])OC([C])=O;293.1862:[C]([C]=[C][C]OC([C])=O)=C([C]([C])[C])[C]([C]C([C])=[C])OC([C])=O;312.2042:[C]1[C][C]=C([C])[C][C](C(=[C][C]=C([C][C][C]=C1[C])[C])[C][C])OC([C])=O;317.2258:[C]([C][C]=C([C])[C][C](C(=[C][C]=[C][C][O])[C]([C])[C])OC([C])=O)C([C])=[C];318.2306:[C]([C][C]=C([C])[C][C](C(=[C][C]=[C][C][O])[C]([C])[C])OC([C])=O)C([C])=[C];335.236:[C]([C])=C([C])[C][C](C(=[C][C]=C([C][C])[C]OC([C])=O)[C]([C])[C])OC([C])=O;336.2381:[C]([C])=C([C])[C][C](C(=[C][C]=C([C][C])[C]OC([C])=O)[C]([C])[C])OC([C])=O;354.2513:[C]1[C][C]=C([C])[C][C](C(=[C][C]=C([C][C][C]=C1[C])[C]O[C][C])[C]([C])[C])O[C][C];355.2617:[C]1[C][C]=C([C])[C][C](C(=[C][C]=C([C][C][C]=C1[C])[C]O[C][C])[C]([C])[C])O[C][C];356.2691:[C]1[C][C]=C([C])[C][C](C(=[C][C]=C([C][C][C]=C1[C])[C]O[C][C])[C]([C])[C])O[C][C];371.2577:[C]1[C][C]=C([C])[C][C](C(=[C][C]=C([C][C][C]=C1[C])[C]O[C][C])[C]([C])[C])OC([C])=O;372.2629:[C]1[C][C]=C([C])[C][C](C(=[C][C]=C([C][C][C]=C1[C])[C]O[C][C])[C]([C])[C])OC([C])=O 388.261359632 CNP0226058 C24H36O4 81.0703:[C6H10-H]+;83.0481:[C5H7O]+;85.065:[C5H7O+H]+H+;91.0537:[C7H9-2H]+;93.0701:[C7H9]+;95.0496:[C6H9O-2H]+;95.0855:[C7H12-H]+;96.0881:[C7H12]+;105.0695:[C8H11-2H]+;107.085:[C8H12-H]+;109.0653:[C7H11O-2H]+;109.1012:[C8H12]+H+;119.0854:[C9H13-2H]+;121.0637:[C8H11O-2H]+;121.101:[C9H14-H]+;123.0805:[C8H11O]+;125.0959:[C8H11O+H]+H+;132.09:[C10H14-2H]+;133.1015:[C10H15-2H]+;135.0804:[C9H13O-2H]+;135.1178:[C10H16-H]+;145.1012:[C11H15-2H]+;146.1032:[C11H16-2H]+;147.1172:[C11H17-2H]+;149.0953:[C10H15O-2H]+;159.1157:[C12H17-2H]+;160.1204:[C12H17-H]+;161.0945:[C11H15O-2H]+;161.1328:[C12H17]+;165.1261:[C11H17O]+;173.1319:[C13H19-2H]+;174.1337:[C13H19-H]+;175.1124:[C12H17O-2H]+;175.1507:[C13H19]+;177.1283:[C12H19O-2H]+;187.1476:[C14H21-2H]+;189.1648:[C14H21]+;193.1222:[C12H18O2-H]+;195.1384:[C12H18O2]+H+;203.1431:[C14H21O-2H]+;211.1456:[C12H17O3+H]+H+;229.1612:[C16H23O-2H]+;245.1548:[C16H23O2-2H]+;246.1567:[C16H23O2-H]+;257.1534:[C17H23O2-2H]+;271.1695:[C18H24O2-H]+;285.185:[C19H26O2-H]+;293.1862:[C17H24O4]+H+;312.2042:[C21H30O2-2H]+;317.2258:[C20H29O3]+;318.2306:[C20H29O3]+H+;335.236:[C20H30O4]+H+;336.2381:[C20H30O4+H]+H+;354.2513:[C24H36O2-2H]+;355.2617:[C24H36O2-H]+;356.2691:[C24H36O2]+;371.2577:[C24H36O3-H]+;372.2629:[C24H36O3]+ UHFFFAOYSA NNSUTKYOCUOXJH 696.8268214177542 81.0703_105.5;83.0481_26.1;85.065_34.4;91.0537_61.1;93.0701_88.8;95.0496_27.8;95.0855_188.7;96.0881_45.5;105.0695_116.6;107.085_43.3;109.0653_34.4;109.1012_83.3;119.0854_105.5;121.0637_27.8;121.101_32.7;123.0805_46.6;125.0959_47.7;132.09_32.2;133.1015_88.8;135.0804_25.5;135.1178_61.1;145.1012_116.6;146.1032_22.2;147.1172_111.0;149.0953_48.3;159.1157_88.8;160.1204_22.8;161.0945_26.6;161.1328_44.4;165.1261_22.8;173.1319_52.2;174.1337_25.5;175.1124_53.3;175.1507_27.2;177.1283_36.6;187.1476_25.5;189.1648_24.4;193.1222_122.1;195.1384_24.4;203.1431_27.8;211.1456_46.6;229.1612_28.9;245.1548_188.7;246.1567_61.1;257.1534_25.0;271.1695_166.5;285.185_28.3;293.1862_40.5;312.2042_23.3;317.2258_105.5;318.2306_31.1;335.236_505.1;336.2381_127.7;354.2513_210.9;355.2617_172.1;356.2691_53.3;371.2577_444.0;372.2629_66.6 58 105 873 873_CNP0226058 0.7661072718408941 0.589453025577268 InChI=1S/C24H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20-18-22(27)24-21(26)16-19(25)17-23(24)28-20/h15-17,25-26H,2-14,18H2,1H3 1056.0;1056.0;1156.0;1256.0;1056.0;1056.0;896.0;1256.0;1056.0;1672.0;1056.0;1572.0;1256.0;1256.0;1056.0;1056.0;1772.0;1044.0;1044.0;1256.0;1256.0;1772.0;720.0;820.0;808.0;1256.0;920.0;1080.0;360.0;460.0;1056.0;1256.0;1256.0;1056.0 2 81.0703:[C]([C])[C][C][C]=[C];83.0481:[C]([C])[C][C]=[C][O];85.065:[C]([C])[C][C]=[C][O];93.0701:[C]([C])[C][C][C][C]=[C];95.0496:[C]([C])[C]=[C][C][C]=O;95.0855:[C]([C])[C][C][C][C]=[C];96.0881:[C]([C])[C][C][C][C][C];107.085:[C]([C])[C][C][C][C][C]=[C];109.0653:[C]([C])[C][C]=[C][C][C]=O;109.1012:[C]([C])[C][C][C][C][C]=[C];121.0637:[C]([C])[C][C][C]=[C][C][C]=O;121.101:[C]([C])[C][C][C][C][C][C]=[C];123.0805:[C]([C])[C][C][C]=[C][C][C]=O;125.0959:[C]([C])[C][C][C][C][C]=[C][O];135.0804:[C]([C])[C][C][C][C]=[C][C][C]=O;135.1178:[C]([C])[C][C][C][C][C][C][C]=[C];149.0228:c1([c]c(c(C([C])=O)[c][c]1)[O])[O];149.0953:[C]([C])[C][C][C][C][C]=[C][C][C]=O;165.1261:[C]([C])[C][C][C][C][C][C]=[C][C][C]=O;177.1283:[C]([C])[C][C][C][C][C][C][C]=[C][C][C]=O;193.1222:[C]([C])[C][C][C][C][C][C][C]=C([C][C]=O)[O];195.1384:[C]([C])[C][C][C][C][C][C][C]=C([C][C]=O)[O];245.1548:[C]([C])[C][C][C][C][C][C][C][C]=C1[C]C([c]c([c])O1)=O;246.1567:[C]([C])[C][C][C][C][C][C][C][C]=C1[C]C([c]c([c])O1)=O;293.1862:[C]([C])[C][C][C][C][C][C][C]=C1[C]C(c([c][O])c([c][c][O])O1)=O;317.2258:[C]([C])[C][C][C][C][C][C][C][C][C][C][C]=[C]Oc1[c]c([c]c([c]1)[O])[O];318.2306:[C]([C])[C][C][C][C][C][C][C][C][C][C][C]=[C]Oc1[c]c([c]c([c]1)[O])[O];335.236:[C]([C])[C][C][C][C][C][C][C][C][C][C]=C1[C]C(c([c][O])c([c][c][O])O1)=O;353.2472:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C]=C1[C]C(c2[c][c][c][c]c2O1)=O;354.2513:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C]=C1[C]C(c2[c][c][c][c]c2O1)=O;355.2617:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C]=C1[C]C(c2[c][c][c][c]c2O1)=O;356.2691:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C]=[C][C]C(c1c([c][c][c][c]1)[O])=O;371.2577:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C]=C1[C]C(c2c([c][c][c]c2O1)[O])=O;372.2629:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C]=C1[C]C(c2c([c][c][c]c2O1)[O])=O 388.261359632 CNP0200058 C24H36O4 81.0703:[C6H9]+;83.0481:[C5H7O]+;85.065:[C5H7O+H]+H+;93.0701:[C7H11-2H]+;95.0496:[C6H7O]+;95.0855:[C7H11]+;96.0881:[C7H14-2H]+;107.085:[C8H13-2H]+;109.0653:[C7H9O]+;109.1012:[C8H13]+;121.0637:[C8H11O-2H]+;121.101:[C9H15-2H]+;123.0805:[C8H11O]+;125.0959:[C8H13O]+;135.0804:[C9H13O-2H]+;135.1178:[C10H17-2H]+;149.0228:[C8H6O3-H]+;149.0953:[C10H15O-2H]+;165.1261:[C11H17O]+;177.1283:[C12H19O-2H]+;193.1222:[C12H19O2-2H]+;195.1384:[C12H19O2]+;245.1548:[C16H22O2-H]+;246.1567:[C16H22O2]+;293.1862:[C17H22O4+2H]+H+;317.2258:[C20H29O3]+;318.2306:[C20H29O3]+H+;335.236:[C20H28O4+2H]+H+;353.2472:[C24H32O2]+H+;354.2513:[C24H32O2+H]+H+;355.2617:[C24H32O2+2H]+H+;356.2691:[C24H35O2]+H+;371.2577:[C24H34O3]+H+;372.2629:[C24H34O3+H]+H+ UHFFFAOYSA IQTHAFCOBIWDSO 696.652899226387 81.0703_105.5;83.0481_26.1;85.065_34.4;93.0701_88.8;95.0496_27.8;95.0855_188.7;96.0881_45.5;107.085_43.3;109.0653_34.4;109.1012_83.3;121.0637_27.8;121.101_32.7;123.0805_46.6;125.0959_47.7;135.0804_25.5;135.1178_61.1;149.0228_99.9;149.0953_48.3;165.1261_22.8;177.1283_36.6;193.1222_122.1;195.1384_24.4;245.1548_188.7;246.1567_61.1;293.1862_40.5;317.2258_105.5;318.2306_31.1;335.236_505.1;353.2472_999.0;354.2513_210.9;355.2617_172.1;356.2691_53.3;371.2577_444.0;372.2629_66.6 34 105 873 873_CNP0200058 0.7452281700189713 0.5882327334281945 InChI=1S/C24H36O4/c1-15-12-24-13-18(15)7-8-19(24)23(5)10-6-9-22(4,14-27-16(2)25)20(23)11-21(24)28-17(3)26/h12,18-21H,6-11,13-14H2,1-5H3 1256.0;1256.0;1056.0;1492.0;1392.0;1392.0;1392.0;1044.0;1144.0;1044.0;796.0;696.0;1539.0;1256.0;1156.0;1056.0;1156.0;1256.0;1156.0;1256.0;1056.0;1056.0;1492.0;1256.0;1392.0;1156.0;1492.0;1539.0;1392.0;1439.0;1256.0;1056.0;1156.0;696.0;796.0;1256.0;1256.0;1056.0;1256.0;1256.0;1256.0;1244.0;796.0;696.0;1244.0;1244.0;1244.0;1392.0;908.0;1056.0;1056.0;1144.0;1244.0;1492.0;1686.0;1586.0;1486.0;843.0;743.0 2 81.0703:[C]([C][C])[C]([C])[C];83.0481:[C]([C])[C]([C])[C][O];85.065:[C]([C])[C]([C])[C][O];91.0537:C1([C])=[C][C]([C][C]1)[C];93.0701:C1([C])=[C][C][C][C]1[C];95.0855:[C][C][C]([C])C([C])=[C];96.0881:[C][C][C][C]([C])[C][C];105.0695:[C]1[C][C]2[C][C]([C]=[C]2)[C]1;107.085:[C]1[C][C]2[C][C]([C]=[C]2)[C]1;109.1012:[C]1[C][C][C]([C])[C][C]1[C];119.0854:[C]1[C][C]2[C][C]([C]=C2[C])[C]1;121.101:[C]1[C][C]2[C][C]([C]=C2[C])[C]1;125.0959:[C]([C][C])[C]([C])[C]O[C][C];131.0858:[C]1[C][C]2[C]C([C]=C2[C])([C]1)[C];132.09:[C]1[C][C]2[C]C([C]=C2[C])([C]1)[C];133.1015:[C]1[C][C]2[C]C([C]=C2[C])([C]1)[C];135.1178:[C]1[C][C]2[C]C([C]=C2[C])([C]1)[C];145.1012:[C]1[C][C]2[C]C([C]=C2[C])([C]1)[C][C];146.1032:[C]1[C][C]2[C]C([C]=C2[C])([C]1)[C][C];147.0794:[C]1[C][C]2[C]C([C]=C2[C])([C]1)[C][O];147.1172:[C]1[C][C]2[C]C([C]=C2[C])([C]1)[C][C];149.0953:[C]1[C][C]2[C]C([C]=C2[C])([C]1)[C][O];160.1204:C1([C])=[C][C]([C][C]1[C])[C]([C])[C]([C])[C];161.0945:[C]1[C][C]2[C]C([C]=C2[C])([C]1)[C]([C])[O];161.1328:C1([C])=[C][C]([C][C]1[C])[C]([C])[C]([C])[C];165.1261:[C]1[C][C]2[C]C([C]=C2[C])([C]1)[C]([C])[O];174.1337:[C]([C])[C]([C])[C]([C])[C]1[C]=C([C])[C]([C])[C]1;175.1124:[C]1[C][C]2[C]C([C]=C2[C])([C]1)[C]O[C][C];175.1507:[C]([C])[C]([C])[C]([C])[C]1[C]=C([C])[C]([C])[C]1;177.1283:[C]1[C][C]2[C]C([C]=C2[C])([C]1)[C]O[C][C];185.1314:[C]1[C][C]2[C]C3([C]=C2[C])[C]1[C]([C])[C][C][C]3;187.1476:[C]1[C][C]2[C]C3([C]=C2[C])[C]1[C]([C])[C][C][C]3;189.1648:[C]1[C][C]2[C]C3([C]=C2[C])[C]1[C]([C])[C][C][C]3;193.1222:[C]1[C][C]2[C]C([C]=C2[C])([C]1)[C]OC([C])=O;195.1384:[C]1[C][C][C]([C])[C]([C])C1([C])[C]OC([C])=O;199.1472:[C]1[C][C]2[C]C3([C]=C2[C])[C]1C([C])([C])[C][C][C]3;201.1263:[C]1[C][C]2[C]C3([C]=C2[C])[C]1[C]([C])[C][C][C]3[O];203.1431:[C]1[C][C]2[C]C3([C]=C2[C])[C]1[C]([C])[C][C][C]3[O];213.1642:[C]1[C][C]2[C]C3([C]=C2[C])[C]1C([C])([C][C])[C][C][C]3;215.1438:[C]1[C][C]2[C]C3([C]=C2[C])[C]1C([C])([C])[C][C][C]3[O];229.1612:[C]1[C][C]2[C]C3([C]=C2[C])[C]1C([C])([C][C])[C][C][C]3[O];243.1374:[C]1[C][C]2[C]C3([C]=[C]2)[C]1C([C])([C])[C][C][C]3OC([C])=O;245.1548:[C]1[C][C]2[C]C3([C]=C2[C])[C]1[C]([C])[C][C][C]3OC([C])=O;246.1567:[C]1[C][C]2[C]C3([C]=C2[C])[C]1[C]([C])[C][C][C]3OC([C])=O;257.1534:[C]1[C][C]2[C]C3([C]=[C]2)[C]1C([C])([C][C])[C][C][C]3OC([C])=O;271.1695:[C]1[C][C]2[C]C3([C]=[C]2)[C]1C([C])([C][C][C])[C][C][C]3OC([C])=O;285.185:[C]1[C][C]2[C][C]([C]=[C]2)[C]1C3([C])[C][C][C]C([C])([C]OC([C])=O)[C]3;293.1862:[C]1[C][C]C2([C])[C][C][C]([C][C]2C1([C])[C]OC([C])=O)OC([C])=O;312.2042:[C]1[C][C]2[C]C3([C]=[C]2)[C]1C4([C])[C][C][C]C([C])([C])[C]4[C][C]3OC([C])=O;317.2258:[C]1[C][C]2[C]C3([C]=C2[C])[C]1[C]([C])[C]([C][C]3OC([C])=O)C([C])([C])[C][O];318.2306:[C]1[C][C]2[C]C3([C]=C2[C])[C]1[C]([C])[C]([C][C]3OC([C])=O)C([C])([C])[C][O];335.236:[C]1[C][C][C][C]2[C]1C3([C])[C][C][C]C([C])([C]O[C]=O)[C]3[C][C]2OC([C])=O;336.2381:[C]1[C][C][C][C]2[C]1C3([C])[C][C][C]C([C])([C]O[C]=O)[C]3[C][C]2OC([C])=O;338.258:[C]([C][C][C])[C]C1([C])[C][C][C]C([C])([C]OC([C])=O)[C]1[C][C]OC([C])=O;354.2513:[C]1[C][C]2[C]C3([C]=C2[C])[C]1C4([C])[C][C][C]C([C])([C]O[C][C])[C]4[C][C]3O[C][C];355.2617:[C]1[C][C]2[C]C3([C]=C2[C])[C]1C4([C])[C][C][C]C([C])([C]O[C][C])[C]4[C][C]3O[C][C];356.2691:[C]1[C][C]2[C]C3([C]=C2[C])[C]1C4([C])[C][C][C]C([C])([C]O[C][C])[C]4[C][C]3O[C][C];371.2577:[C]1[C][C]2[C]C3([C]=C2[C])[C]1C4([C])[C][C][C]C([C])([C]O[C][C])[C]4[C][C]3OC([C])=O;372.2629:[C]1[C][C]2[C]C3([C]=C2[C])[C]1C4([C])[C][C][C]C([C])([C]O[C][C])[C]4[C][C]3OC([C])=O 388.261359632 CNP0370008 C24H36O4 81.0703:[C6H11-2H]+;83.0481:[C5H9O-2H]+;85.065:[C5H9O]+;91.0537:[C7H8-H]+;93.0701:[C7H9]+;95.0855:[C7H11]+;96.0881:[C7H12]+;105.0695:[C8H9]+;107.085:[C8H9+H]+H+;109.1012:[C8H13]+;119.0854:[C9H12-H]+;121.101:[C9H12]+H+;125.0959:[C8H14O-H]+;131.0858:[C10H13-2H]+;132.09:[C10H13-H]+;133.1015:[C10H13]+;135.1178:[C10H13+H]+H+;145.1012:[C11H15-2H]+;146.1032:[C11H15-H]+;147.0794:[C10H13O-2H]+;147.1172:[C11H15]+;149.0953:[C10H13O]+;160.1204:[C12H17-H]+;161.0945:[C11H15O-2H]+;161.1328:[C12H17]+;165.1261:[C11H15O+H]+H+;174.1337:[C13H19-H]+;175.1124:[C12H16O-H]+;175.1507:[C13H19]+;177.1283:[C12H16O]+H+;185.1314:[C14H19-2H]+;187.1476:[C14H19]+;189.1648:[C14H19+H]+H+;193.1222:[C12H16O2]+H+;195.1384:[C12H20O2-H]+;199.1472:[C15H21-2H]+;201.1263:[C14H19O-2H]+;203.1431:[C14H19O]+;213.1642:[C16H23-2H]+;215.1438:[C15H21O-2H]+;229.1612:[C16H23O-2H]+;243.1374:[C16H21O2-2H]+;245.1548:[C16H22O2-H]+;246.1567:[C16H22O2]+;257.1534:[C17H23O2-2H]+;271.1695:[C18H25O2-2H]+;285.185:[C19H27O2-2H]+;293.1862:[C17H25O4]+;312.2042:[C21H30O2-2H]+;317.2258:[C20H29O3]+;318.2306:[C20H29O3]+H+;335.236:[C20H29O4+H]+H+;336.2381:[C20H29O4+2H]+H+;338.258:[C20H32O4+H]+H+;354.2513:[C24H36O2-2H]+;355.2617:[C24H36O2-H]+;356.2691:[C24H36O2]+;371.2577:[C24H36O3-H]+;372.2629:[C24H36O3]+ UHFFFAOYSA ZTPYNKGHBHVXFP 695.2106807175878 81.0703_105.5;83.0481_26.1;85.065_34.4;91.0537_61.1;93.0701_88.8;95.0855_188.7;96.0881_45.5;105.0695_116.6;107.085_43.3;109.1012_83.3;119.0854_105.5;121.101_32.7;125.0959_47.7;131.0858_138.8;132.09_32.2;133.1015_88.8;135.1178_61.1;145.1012_116.6;146.1032_22.2;147.0794_72.2;147.1172_111.0;149.0953_48.3;160.1204_22.8;161.0945_26.6;161.1328_44.4;165.1261_22.8;174.1337_25.5;175.1124_53.3;175.1507_27.2;177.1283_36.6;185.1314_53.3;187.1476_25.5;189.1648_24.4;193.1222_122.1;195.1384_24.4;199.1472_47.2;201.1263_38.3;203.1431_27.8;213.1642_30.0;215.1438_23.9;229.1612_28.9;243.1374_36.6;245.1548_188.7;246.1567_61.1;257.1534_25.0;271.1695_166.5;285.185_28.3;293.1862_40.5;312.2042_23.3;317.2258_105.5;318.2306_31.1;335.236_505.1;336.2381_127.7;338.258_22.8;354.2513_210.9;355.2617_172.1;356.2691_53.3;371.2577_444.0;372.2629_66.6 59 105 873 873_CNP0370008 0.7920335371302538 0.5877236338838708 InChI=1S/C24H36O4/c1-15-12-24-13-18(15)7-8-19(24)23(5)10-6-9-22(4,14-27-16(2)25)20(23)11-21(24)28-17(3)26/h18-21H,1,6-14H2,2-5H3 1256.0;1256.0;1056.0;1492.0;1392.0;1392.0;1392.0;1408.0;1244.0;1044.0;796.0;696.0;1539.0;1256.0;1156.0;1056.0;1156.0;1256.0;1156.0;1256.0;1056.0;1056.0;1492.0;1256.0;1392.0;1156.0;1492.0;1539.0;1392.0;1439.0;1256.0;1056.0;1156.0;696.0;796.0;1256.0;1256.0;1056.0;1256.0;1256.0;1256.0;1244.0;796.0;696.0;1244.0;1244.0;1244.0;1392.0;908.0;1056.0;1056.0;1144.0;1244.0;1492.0;1686.0;1586.0;1486.0;843.0;743.0 2 81.0703:[C]([C][C])[C]([C])[C];83.0481:[C]([C])[C]([C])[C][O];85.065:[C]([C])[C]([C])[C][O];91.0537:C1(=[C])[C][C]([C][C]1)[C];93.0701:C1(=[C])[C][C][C][C]1[C];95.0855:[C][C][C]([C])C(=[C])[C];96.0881:[C][C][C][C]([C])[C][C];105.0695:[C]1[C][C]2[C][C]([C][C]2)[C]1;107.085:[C]1[C][C][C]([C])[C][C]1[C];109.1012:[C]1[C][C][C]([C])[C][C]1[C];119.0854:[C]1[C][C]2[C][C]([C]C2=[C])[C]1;121.101:[C]1[C][C]2[C][C]([C]C2=[C])[C]1;125.0959:[C]([C][C])[C]([C])[C]O[C][C];131.0858:[C]1[C][C]2[C]C([C]C2=[C])([C]1)[C];132.09:[C]1[C][C]2[C]C([C]C2=[C])([C]1)[C];133.1015:[C]1[C][C]2[C]C([C]C2=[C])([C]1)[C];135.1178:[C]1[C][C]2[C]C([C]C2=[C])([C]1)[C];145.1012:[C]1[C][C]2[C]C([C]C2=[C])([C]1)[C][C];146.1032:[C]1[C][C]2[C]C([C]C2=[C])([C]1)[C][C];147.0794:[C]1[C][C]2[C]C([C]C2=[C])([C]1)[C][O];147.1172:[C]1[C][C]2[C]C([C]C2=[C])([C]1)[C][C];149.0953:[C]1[C][C]2[C]C([C]C2=[C])([C]1)[C][O];160.1204:C1(=[C])[C][C]([C][C]1[C])[C]([C])[C]([C])[C];161.0945:[C]1[C][C]2[C]C([C]C2=[C])([C]1)[C]([C])[O];161.1328:C1(=[C])[C][C]([C][C]1[C])[C]([C])[C]([C])[C];165.1261:[C]1[C][C]2[C]C([C]C2=[C])([C]1)[C]([C])[O];174.1337:[C]([C])[C]([C])[C]([C])[C]1[C]C(=[C])[C]([C])[C]1;175.1124:[C]1[C][C]2[C]C([C]C2=[C])([C]1)[C]O[C][C];175.1507:[C]([C])[C]([C])[C]([C])[C]1[C]C(=[C])[C]([C])[C]1;177.1283:[C]1[C][C]2[C]C([C]C2=[C])([C]1)[C]O[C][C];185.1314:[C]1[C][C]2[C]C3([C]C2=[C])[C]1[C]([C])[C][C][C]3;187.1476:[C]1[C][C]2[C]C3([C]C2=[C])[C]1[C]([C])[C][C][C]3;189.1648:[C]1[C][C]2[C]C3([C]C2=[C])[C]1[C]([C])[C][C][C]3;193.1222:[C]1[C][C]2[C]C([C]C2=[C])([C]1)[C]OC([C])=O;195.1384:[C]1[C][C][C]([C])[C]([C])C1([C])[C]OC([C])=O;199.1472:[C]1[C][C]2[C]C3([C]C2=[C])[C]1C([C])([C])[C][C][C]3;201.1263:[C]1[C][C]2[C]C3([C]C2=[C])[C]1[C]([C])[C][C][C]3[O];203.1431:[C]1[C][C]2[C]C3([C]C2=[C])[C]1[C]([C])[C][C][C]3[O];213.1642:[C]1[C][C]2[C]C3([C]C2=[C])[C]1C([C])([C][C])[C][C][C]3;215.1438:[C]1[C][C]2[C]C3([C]C2=[C])[C]1C([C])([C])[C][C][C]3[O];229.1612:[C]1[C][C]2[C]C3([C]C2=[C])[C]1C([C])([C][C])[C][C][C]3[O];243.1374:[C]1[C][C]2[C]C3([C]C2=[C])[C]1C([C])([C])[C][C][C]3O[C]=O;245.1548:[C]1[C][C]2[C]C3([C]C2=[C])[C]1[C]([C])[C][C][C]3OC([C])=O;246.1567:[C]1[C][C]2[C]C3([C]C2=[C])[C]1[C]([C])[C][C][C]3OC([C])=O;257.1534:[C]1[C][C]2[C]C3([C]C2=[C])[C]1C([C])([C][C])[C][C][C]3O[C]=O;271.1695:[C]1[C][C]2[C]C3([C]C2=[C])[C]1C([C])([C][C][C])[C][C][C]3O[C]=O;285.185:[C]1[C][C]2[C][C]([C]C2=[C])[C]1C3([C])[C][C][C]C([C])([C]O[C]=O)[C]3;293.1862:[C]1[C][C]C2([C])[C][C][C]([C][C]2C1([C])[C]OC([C])=O)OC([C])=O;312.2042:[C]1[C][C]2[C]C3([C]C2=[C])[C]1C4([C])[C][C][C]C([C])([C]O[C]=O)[C]4[C][C]3;317.2258:[C]1[C][C]2[C]C3([C]C2=[C])[C]1[C]([C])[C]([C][C]3OC([C])=O)C([C])([C])[C][O];318.2306:[C]1[C][C]2[C]C3([C]C2=[C])[C]1[C]([C])[C]([C][C]3OC([C])=O)C([C])([C])[C][O];335.236:[C]1[C][C][C][C]2[C]1C3([C])[C][C][C]C([C])([C]O[C]=O)[C]3[C][C]2OC([C])=O;336.2381:[C]1[C][C][C][C]2[C]1C3([C])[C][C][C]C([C])([C]O[C]=O)[C]3[C][C]2OC([C])=O;338.258:[C]([C][C][C])[C]C1([C])[C][C][C]C([C])([C]OC([C])=O)[C]1[C][C]OC([C])=O;354.2513:[C]1[C][C]2[C]C3([C]C2=[C])[C]1C4([C])[C][C][C]C([C])([C]O[C][C])[C]4[C][C]3O[C][C];355.2617:[C]1[C][C]2[C]C3([C]C2=[C])[C]1C4([C])[C][C][C]C([C])([C]O[C][C])[C]4[C][C]3O[C][C];356.2691:[C]1[C][C]2[C]C3([C]C2=[C])[C]1C4([C])[C][C][C]C([C])([C]O[C][C])[C]4[C][C]3O[C][C];371.2577:[C]1[C][C]2[C]C3([C]C2=[C])[C]1C4([C])[C][C][C]C([C])([C]O[C][C])[C]4[C][C]3OC([C])=O;372.2629:[C]1[C][C]2[C]C3([C]C2=[C])[C]1C4([C])[C][C][C]C([C])([C]O[C][C])[C]4[C][C]3OC([C])=O 388.261359632 CNP0321031 C24H36O4 81.0703:[C6H11-2H]+;83.0481:[C5H9O-2H]+;85.065:[C5H9O]+;91.0537:[C7H8-H]+;93.0701:[C7H9]+;95.0855:[C7H11]+;96.0881:[C7H12]+;105.0695:[C8H10-H]+;107.085:[C8H13-2H]+;109.1012:[C8H13]+;119.0854:[C9H12-H]+;121.101:[C9H12]+H+;125.0959:[C8H14O-H]+;131.0858:[C10H13-2H]+;132.09:[C10H13-H]+;133.1015:[C10H13]+;135.1178:[C10H13+H]+H+;145.1012:[C11H15-2H]+;146.1032:[C11H15-H]+;147.0794:[C10H13O-2H]+;147.1172:[C11H15]+;149.0953:[C10H13O]+;160.1204:[C12H17-H]+;161.0945:[C11H15O-2H]+;161.1328:[C12H17]+;165.1261:[C11H15O+H]+H+;174.1337:[C13H19-H]+;175.1124:[C12H16O-H]+;175.1507:[C13H19]+;177.1283:[C12H16O]+H+;185.1314:[C14H19-2H]+;187.1476:[C14H19]+;189.1648:[C14H19+H]+H+;193.1222:[C12H16O2]+H+;195.1384:[C12H20O2-H]+;199.1472:[C15H21-2H]+;201.1263:[C14H19O-2H]+;203.1431:[C14H19O]+;213.1642:[C16H23-2H]+;215.1438:[C15H21O-2H]+;229.1612:[C16H23O-2H]+;243.1374:[C16H21O2-2H]+;245.1548:[C16H22O2-H]+;246.1567:[C16H22O2]+;257.1534:[C17H23O2-2H]+;271.1695:[C18H25O2-2H]+;285.185:[C19H27O2-2H]+;293.1862:[C17H25O4]+;312.2042:[C21H30O2-2H]+;317.2258:[C20H29O3]+;318.2306:[C20H29O3]+H+;335.236:[C20H29O4+H]+H+;336.2381:[C20H29O4+2H]+H+;338.258:[C20H32O4+H]+H+;354.2513:[C24H36O2-2H]+;355.2617:[C24H36O2-H]+;356.2691:[C24H36O2]+;371.2577:[C24H36O3-H]+;372.2629:[C24H36O3]+ UHFFFAOYSA IEJJYGDZILCAPQ 694.608994649049 81.0703_105.5;83.0481_26.1;85.065_34.4;91.0537_61.1;93.0701_88.8;95.0855_188.7;96.0881_45.5;105.0695_116.6;107.085_43.3;109.1012_83.3;119.0854_105.5;121.101_32.7;125.0959_47.7;131.0858_138.8;132.09_32.2;133.1015_88.8;135.1178_61.1;145.1012_116.6;146.1032_22.2;147.0794_72.2;147.1172_111.0;149.0953_48.3;160.1204_22.8;161.0945_26.6;161.1328_44.4;165.1261_22.8;174.1337_25.5;175.1124_53.3;175.1507_27.2;177.1283_36.6;185.1314_53.3;187.1476_25.5;189.1648_24.4;193.1222_122.1;195.1384_24.4;199.1472_47.2;201.1263_38.3;203.1431_27.8;213.1642_30.0;215.1438_23.9;229.1612_28.9;243.1374_36.6;245.1548_188.7;246.1567_61.1;257.1534_25.0;271.1695_166.5;285.185_28.3;293.1862_40.5;312.2042_23.3;317.2258_105.5;318.2306_31.1;335.236_505.1;336.2381_127.7;338.258_22.8;354.2513_210.9;355.2617_172.1;356.2691_53.3;371.2577_444.0;372.2629_66.6 59 105 873 873_CNP0321031 0.8343838334484528 0.5867346648897045 InChI=1S/C24H36O4/c1-16(2)22-13-11-17(3)12-14-23(27-20(6)25)19(5)10-8-9-18(4)15-24(22)28-21(7)26/h9,11,13,16,23-24H,5,8,10,12,14-15H2,1-4,6-7H3 796.0;1056.0;1156.0;1244.0;796.0;1256.0;696.0;796.0;1244.0;796.0;1256.0;696.0;1244.0;1256.0;796.0;1056.0;1156.0;1520.0;1256.0;1256.0;796.0;1520.0;1256.0;1256.0;1784.0;1520.0;1903.0;1256.0;1056.0;1256.0;1156.0;1784.0;1056.0;1256.0;1256.0;1056.0;796.0;696.0;1256.0;1156.0;1903.0;1244.0;1044.0;1044.0;1244.0;1244.0;808.0;796.0;908.0;1056.0;1056.0;696.0;796.0;1686.0;1586.0;1486.0;843.0;743.0 2 81.0703:[C]([C][C])=C([C])[C];83.0481:[C]([C])C(=[C])[C][O];85.065:[C]([C])C(=[C])[C][O];91.0537:[C]([C]=[C][C])=[C][C][C];93.0701:[C]([C][C][C]=[C])=[C][C];95.0496:[C]([C])C(=[C])[C]([C])[O];95.0855:[C]([C][C][C]=[C])=[C][C];96.0881:[C]([C][C][C]=[C])=[C][C];105.0695:[C]([C]=C([C])[C])=[C][C][C];107.085:[C]([C]=[C][C])=[C][C]([C])[C];109.0653:[C]([C])C(=[C])[C]([C][C])[O];109.1012:[C]([C]=[C][C])=[C][C]([C])[C];119.0854:[C]([C]=C([C])[C][C])=[C][C][C];121.0637:[C]([C]C([C])=[C])[C]([C]=[C])[O];121.101:[C]([C]=C([C])[C])=[C][C]([C])[C];123.0805:[C]([C]C([C])=[C])[C]([C]=[C])[O];125.0959:[C]([C]C([C])=[C])[C]([C]=[C])[O];132.09:[C][C]=C([C])[C][C][C]C(=[C])[C];133.1015:[C]([C])([C])C(=[C])[C][C]C([C])=[C];135.0804:[C]([C]C([C])=[C])[C](C(=[C])[C])[O];135.1178:[C]([C]=C([C])[C][C])=[C][C]([C])[C];146.1032:[C]([C])=C([C]([C])[C])[C][C]C([C])=[C];147.1172:[C]([C])=C([C])[C][C]C(=[C])[C]([C])[C];149.0953:[C]([C])([C])C(=[C])[C]([C]C([C])=[C])[O];159.1157:[C][C][C]C(=[C])[C][C][C]C([C])=[C][C];160.1204:[C]([C])=C([C])[C][C]C(=[C][C])[C]([C])[C];161.0945:[C][C]=C([C])[C][C][C]([C]=[C])O[C][C];161.1328:[C]([C][C])=C([C])[C][C]C(=[C])[C]([C])[C];165.1261:[C]([C])=C([C])[C][C](C(=[C])[C]([C])[C])[O];173.1319:[C]([C]=[C][C])=C([C]([C])[C])[C][C]C([C])=[C];174.1337:[C]([C]=[C][C])=C([C]([C])[C])[C][C]C([C])=[C];175.1124:[C][C][C]C(=[C])[C]([C][C]C([C])=[C][C])[O];175.1507:[C]([C]=[C][C])=C([C]([C])[C])[C][C]C([C])=[C];177.1283:[C]([C][C])=C([C])[C][C](C(=[C])[C]([C])[C])[O];187.1476:[C]([C]=C([C])[C])=C([C]([C])[C])[C][C]C([C])=[C];189.1648:[C]([C]=C([C])[C])=C([C]([C])[C])[C][C]C([C])=[C];193.1222:[C]([C])([C])C(=[C])[C]([C]C([C])=[C])OC([C])=O;195.1384:[C]([C])([C])C(=[C])[C]([C]C([C])=[C])OC([C])=O;203.1431:[C]([C]=C([C])[C])=C([C]([C])[C])[C]([C]C([C])=[C])[O];211.1456:[C]([C][C]C(=[C])[C][O])=C([C])[C][C]OC([C])=O;229.1612:[C]([C][C]C(=[C])[C]([C][C]C([C])=[C][C])O[C][C])=[C][C];243.1374:[C]([C][C][C]=[C])=C([C])[C][C]([C]=[C][C]=[C][C])OC([C])=O;245.1548:[C]([C][C][C]=[C])=C([C])[C][C]([C]=[C][C]=[C][C])OC([C])=O;246.1567:[C]([C][C][C]=[C])=C([C])[C][C]([C]=[C][C]=[C][C])OC([C])=O;257.1534:[C]([C][C][C]=[C])=C([C])[C][C]([C]=[C][C]=C([C])[C])OC([C])=O;271.1695:[C]([C][C][C]=[C])=C([C])[C][C](C(=[C][C]=[C][C])[C][C])OC([C])=O;285.185:[C]=1[C][C]C(=[C])[C][C][C]C([C])=[C][C]=[C][C]([C]C1[C])OC([C])=O;293.1862:[C]([C]=C([C])[C][C][C]OC([C])=O)=C([C]([C])[C])[C]([C])OC([C])=O;312.2042:[C]=1[C][C]C(=[C])[C][C][C]C([C])=[C][C]=C([C][C])[C]([C]C1[C])OC([C])=O;317.2258:[C]([C]=C([C])[C][C][C]([C]=[C])[O])=C([C]([C])[C])[C]([C]C([C])=[C])OC([C])=O;318.2306:[C]([C]=C([C])[C][C][C]([C]=[C])[O])=C([C]([C])[C])[C]([C]C([C])=[C])OC([C])=O;335.236:[C]([C]=C([C])[C][C][C]OC([C])=O)=C([C]([C])[C])[C]([C]C([C])=[C])OC([C])=O;336.2381:[C]([C]=C([C])[C][C][C]OC([C])=O)=C([C]([C])[C])[C]([C]C([C])=[C])OC([C])=O;354.2513:[C]=1[C][C]C(=[C])[C]([C][C]C([C])=[C][C]=C([C]([C])[C])[C]([C]C1[C])O[C][C])O[C][C];355.2617:[C]=1[C][C]C(=[C])[C]([C][C]C([C])=[C][C]=C([C]([C])[C])[C]([C]C1[C])O[C][C])O[C][C];356.2691:[C]=1[C][C]C(=[C])[C]([C][C]C([C])=[C][C]=C([C]([C])[C])[C]([C]C1[C])O[C][C])O[C][C];371.2577:[C]=1[C][C]C(=[C])[C]([C][C]C([C])=[C][C]=C([C]([C])[C])[C]([C]C1[C])OC([C])=O)O[C][C];372.2629:[C]=1[C][C]C(=[C])[C]([C][C]C([C])=[C][C]=C([C]([C])[C])[C]([C]C1[C])OC([C])=O)O[C][C] 388.261359632 CNP0116140 C24H36O4 81.0703:[C6H10-H]+;83.0481:[C5H7O]+;85.065:[C5H7O+H]+H+;91.0537:[C7H9-2H]+;93.0701:[C7H10-H]+;95.0496:[C6H9O-2H]+;95.0855:[C7H10]+H+;96.0881:[C7H10+H]+H+;105.0695:[C8H11-2H]+;107.085:[C8H12-H]+;109.0653:[C7H11O-2H]+;109.1012:[C8H12]+H+;119.0854:[C9H13-2H]+;121.0637:[C8H11O-2H]+;121.101:[C9H14-H]+;123.0805:[C8H11O]+;125.0959:[C8H11O+H]+H+;132.09:[C10H14-2H]+;133.1015:[C10H15-2H]+;135.0804:[C9H13O-2H]+;135.1178:[C10H16-H]+;146.1032:[C11H16-2H]+;147.1172:[C11H17-2H]+;149.0953:[C10H15O-2H]+;159.1157:[C12H17-2H]+;160.1204:[C12H18-2H]+;161.0945:[C11H15O-2H]+;161.1328:[C12H19-2H]+;165.1261:[C11H17O]+;173.1319:[C13H19-2H]+;174.1337:[C13H19-H]+;175.1124:[C12H17O-2H]+;175.1507:[C13H19]+;177.1283:[C12H19O-2H]+;187.1476:[C14H21-2H]+;189.1648:[C14H21]+;193.1222:[C12H18O2-H]+;195.1384:[C12H18O2]+H+;203.1431:[C14H21O-2H]+;211.1456:[C12H17O3+H]+H+;229.1612:[C16H23O-2H]+;243.1374:[C16H21O2-2H]+;245.1548:[C16H21O2]+;246.1567:[C16H21O2]+H+;257.1534:[C17H23O2-2H]+;271.1695:[C18H25O2-2H]+;285.185:[C19H26O2-H]+;293.1862:[C17H26O4-H]+;312.2042:[C21H30O2-2H]+;317.2258:[C20H29O3]+;318.2306:[C20H29O3]+H+;335.236:[C20H30O4]+H+;336.2381:[C20H30O4+H]+H+;354.2513:[C24H36O2-2H]+;355.2617:[C24H36O2-H]+;356.2691:[C24H36O2]+;371.2577:[C24H36O3-H]+;372.2629:[C24H36O3]+ UHFFFAOYSA YNZHDHOLDNJBTI 693.4401684879545 81.0703_105.5;83.0481_26.1;85.065_34.4;91.0537_61.1;93.0701_88.8;95.0496_27.8;95.0855_188.7;96.0881_45.5;105.0695_116.6;107.085_43.3;109.0653_34.4;109.1012_83.3;119.0854_105.5;121.0637_27.8;121.101_32.7;123.0805_46.6;125.0959_47.7;132.09_32.2;133.1015_88.8;135.0804_25.5;135.1178_61.1;146.1032_22.2;147.1172_111.0;149.0953_48.3;159.1157_88.8;160.1204_22.8;161.0945_26.6;161.1328_44.4;165.1261_22.8;173.1319_52.2;174.1337_25.5;175.1124_53.3;175.1507_27.2;177.1283_36.6;187.1476_25.5;189.1648_24.4;193.1222_122.1;195.1384_24.4;203.1431_27.8;211.1456_46.6;229.1612_28.9;243.1374_36.6;245.1548_188.7;246.1567_61.1;257.1534_25.0;271.1695_166.5;285.185_28.3;293.1862_40.5;312.2042_23.3;317.2258_105.5;318.2306_31.1;335.236_505.1;336.2381_127.7;354.2513_210.9;355.2617_172.1;356.2691_53.3;371.2577_444.0;372.2629_66.6 58 105 873 873_CNP0116140 0.7670147300447584 0.5861599270294058 InChI=1S/C24H36O4/c1-16(25)27-15-22(4)8-6-9-23(5)18-7-10-21(3)11-12-24(18,14-21)20(13-19(22)23)28-17(2)26/h11-12,18-20H,6-10,13-15H2,1-5H3 1256.0;1256.0;1056.0;1492.0;1392.0;1392.0;1392.0;1044.0;1144.0;1044.0;796.0;696.0;1539.0;1256.0;1156.0;1056.0;1156.0;1256.0;1156.0;1256.0;1056.0;1056.0;1592.0;1492.0;1256.0;1392.0;1156.0;1492.0;1539.0;1392.0;1439.0;1256.0;1056.0;1156.0;696.0;796.0;1256.0;1256.0;1056.0;1256.0;1256.0;1256.0;1244.0;796.0;696.0;1244.0;1244.0;1244.0;1392.0;908.0;1056.0;1056.0;1392.0;1392.0;1492.0;1686.0;1586.0;1486.0;843.0;743.0 2 81.0703:[C]([C][C])[C]([C])[C];83.0481:[C]([C])[C]([C])[C][O];85.065:[C]([C])[C]([C])[C][O];91.0537:[C]1=[C][C]([C])[C][C]1[C];93.0701:[C]1=[C]C([C])([C])[C][C]1;95.0855:[C]([C])C([C])([C]=[C])[C];96.0881:[C]([C])C([C])([C]=[C])[C];105.0695:[C]1[C][C][C]2[C]=[C][C]1[C]2;107.085:[C]1[C][C][C]2[C]=[C][C]1[C]2;109.1012:[C]1[C][C][C]([C])[C][C]1[C];119.0854:[C]1[C][C][C]2[C]=[C]C1([C])[C]2;121.101:[C]1[C][C][C]2[C]=[C]C1([C])[C]2;125.0959:[C]([C][C])[C]([C])[C]O[C][C];131.0858:[C]1[C][C]C2([C]=[C]C1([C])[C]2)[C];132.09:[C]1[C][C]C2([C]=[C]C1([C])[C]2)[C];133.1015:[C]1[C][C]C2([C]=[C]C1([C])[C]2)[C];135.1178:[C]1[C][C]C2([C]=[C]C1([C])[C]2)[C];145.1012:[C]1[C][C]C2([C]=[C]C1([C])[C]2)[C][C];146.1032:[C]1[C][C]C2([C]=[C]C1([C])[C]2)[C][C];147.0794:[C]1[C][C]C2([C]=[C]C1([C])[C]2)[C][O];147.1172:[C]1[C][C]C2([C]=[C]C1([C])[C]2)[C][C];149.0953:[C]1[C][C]C2([C]=[C]C1([C])[C]2)[C][O];159.1157:[C]1[C][C]([C]([C])[C])[C]2[C]=[C]C1([C])[C]2;160.1204:[C]1[C][C]([C]([C])[C])[C]2[C]=[C]C1([C])[C]2;161.0945:[C]1[C][C]C2([C]=[C]C1([C])[C]2)[C]([C])[O];161.1328:[C]1[C][C]([C]([C])[C])[C]2[C]=[C]C1([C])[C]2;165.1261:[C]1[C][C]C2([C]=[C]C1([C])[C]2)[C]([C])[O];174.1337:[C]([C])[C]([C])[C]([C])[C]1[C]=[C]C([C])([C])[C]1;175.1124:[C]1[C][C]C2([C]=[C]C1([C])[C]2)[C]O[C][C];175.1507:[C]([C])[C]([C])[C]([C])[C]1[C]=[C]C([C])([C])[C]1;177.1283:[C]1[C][C]C2([C]=[C]C1([C])[C]2)[C]O[C][C];185.1314:[C]1[C][C]2[C]([C])[C][C][C]C32[C]=[C]C1([C])[C]3;187.1476:[C]1[C][C]2[C]([C])[C][C][C]C32[C]=[C]C1([C])[C]3;189.1648:[C]1[C][C]2[C]([C])[C][C][C]C32[C]=[C]C1([C])[C]3;193.1222:[C]1[C][C]C2([C]=[C]C1([C])[C]2)[C]OC([C])=O;195.1384:[C]1[C][C][C]([C])[C]([C])C1([C])[C]OC([C])=O;199.1472:[C]1[C][C]2C([C])([C])[C][C][C]C32[C]=[C]C1([C])[C]3;201.1263:[C]1[C][C]2[C]([C])[C][C][C](C32[C]=[C]C1([C])[C]3)[O];203.1431:[C]1[C][C]2[C]([C])[C][C][C](C32[C]=[C]C1([C])[C]3)[O];213.1642:[C]([C])C1([C])[C]2[C][C]C3([C])[C]=[C]C2([C]3)[C][C][C]1;215.1438:[C]1[C][C]2C([C])([C])[C][C][C](C32[C]=[C]C1([C])[C]3)[O];229.1612:[C]([C])C1([C])[C]2[C][C]C3([C])[C]=[C]C2([C]3)[C]([C][C]1)[O];243.1374:[C]1[C][C]2C([C])([C])[C][C][C](C32[C]=[C]C1([C])[C]3)O[C]=O;245.1548:[C]1[C][C]2[C]([C])[C][C][C](C32[C]=[C]C1([C])[C]3)OC([C])=O;246.1567:[C]1[C][C]2[C]([C])[C][C][C](C32[C]=[C]C1([C])[C]3)OC([C])=O;257.1534:[C]([C])C1([C])[C]2[C][C]C3([C])[C]=[C]C2([C]3)[C]([C][C]1)O[C]=O;271.1695:[C][C][C]C1([C])[C]2[C][C]C3([C])[C]=[C]C2([C]3)[C]([C][C]1)O[C]=O;285.185:[C]1[C][C]C([C])([C]2[C][C]C3([C])[C]=[C][C]2[C]3)[C]C1([C])[C]O[C]=O;293.1862:[C]([C])C1([C])[C][C][C]([C][C]1C([C])([C])[C]OC([C])=O)OC([C])=O;312.2042:[C]1[C][C]C2([C])[C]3[C][C]C4([C])[C]=[C]C3([C]4)[C][C][C]2C1([C])[C]O[C]=O;317.2258:[C]1[C][C]2[C]([C])[C]([C][C](C32[C]=[C]C1([C])[C]3)OC([C])=O)C([C])([C])[C][O];318.2306:[C]1[C][C]2[C]([C])[C]([C][C](C32[C]=[C]C1([C])[C]3)OC([C])=O)C([C])([C])[C][O];335.236:[C]([C])C1([C])[C]([C][C])[C]([C])[C]([C][C]1C([C])([C])[C]OC([C])=O)OC([C])=O;336.2381:[C]([C])C1([C])[C]([C][C])[C]([C])[C]([C][C]1C([C])([C])[C]OC([C])=O)OC([C])=O;338.258:[C]1[C][C]C([C])([C][C][C][C][C])[C]([C][C]OC([C])=O)C1([C])[C]OC([C])=O;354.2513:[C]1[C][C]C2([C])[C]3[C][C]C4([C])[C]=[C]C3([C]4)[C]([C][C]2C1([C])[C]O[C][C])O[C][C];355.2617:[C]1[C][C]C2([C])[C]3[C][C]C4([C])[C]=[C]C3([C]4)[C]([C][C]2C1([C])[C]O[C][C])O[C][C];356.2691:[C]1[C][C]C2([C])[C]3[C][C]C4([C])[C]=[C]C3([C]4)[C]([C][C]2C1([C])[C]O[C][C])O[C][C];371.2577:[C]1[C][C]C2([C])[C]3[C][C]C4([C])[C]=[C]C3([C]4)[C]([C][C]2C1([C])[C]O[C][C])OC([C])=O;372.2629:[C]1[C][C]C2([C])[C]3[C][C]C4([C])[C]=[C]C3([C]4)[C]([C][C]2C1([C])[C]O[C][C])OC([C])=O 388.261359632 CNP0322330 C24H36O4 81.0703:[C6H11-2H]+;83.0481:[C5H9O-2H]+;85.065:[C5H9O]+;91.0537:[C7H8-H]+;93.0701:[C7H9]+;95.0855:[C7H11]+;96.0881:[C7H11]+H+;105.0695:[C8H9]+;107.085:[C8H9+H]+H+;109.1012:[C8H13]+;119.0854:[C9H12-H]+;121.101:[C9H12]+H+;125.0959:[C8H14O-H]+;131.0858:[C10H13-2H]+;132.09:[C10H13-H]+;133.1015:[C10H13]+;135.1178:[C10H13+H]+H+;145.1012:[C11H15-2H]+;146.1032:[C11H15-H]+;147.0794:[C10H13O-2H]+;147.1172:[C11H15]+;149.0953:[C10H13O]+;159.1157:[C12H17-2H]+;160.1204:[C12H17-H]+;161.0945:[C11H15O-2H]+;161.1328:[C12H17]+;165.1261:[C11H15O+H]+H+;174.1337:[C13H19-H]+;175.1124:[C12H16O-H]+;175.1507:[C13H19]+;177.1283:[C12H16O]+H+;185.1314:[C14H19-2H]+;187.1476:[C14H19]+;189.1648:[C14H19+H]+H+;193.1222:[C12H16O2]+H+;195.1384:[C12H20O2-H]+;199.1472:[C15H21-2H]+;201.1263:[C14H19O-2H]+;203.1431:[C14H19O]+;213.1642:[C16H23-2H]+;215.1438:[C15H21O-2H]+;229.1612:[C16H23O-2H]+;243.1374:[C16H21O2-2H]+;245.1548:[C16H22O2-H]+;246.1567:[C16H22O2]+;257.1534:[C17H23O2-2H]+;271.1695:[C18H25O2-2H]+;285.185:[C19H27O2-2H]+;293.1862:[C17H25O4]+;312.2042:[C21H30O2-2H]+;317.2258:[C20H29O3]+;318.2306:[C20H29O3]+H+;335.236:[C20H31O4]+;336.2381:[C20H31O4]+H+;338.258:[C20H32O4+H]+H+;354.2513:[C24H36O2-2H]+;355.2617:[C24H36O2-H]+;356.2691:[C24H36O2]+;371.2577:[C24H36O3-H]+;372.2629:[C24H36O3]+ UHFFFAOYSA MHHMKHWAIDJFGO 692.7609069025548 81.0703_105.5;83.0481_26.1;85.065_34.4;91.0537_61.1;93.0701_88.8;95.0855_188.7;96.0881_45.5;105.0695_116.6;107.085_43.3;109.1012_83.3;119.0854_105.5;121.101_32.7;125.0959_47.7;131.0858_138.8;132.09_32.2;133.1015_88.8;135.1178_61.1;145.1012_116.6;146.1032_22.2;147.0794_72.2;147.1172_111.0;149.0953_48.3;159.1157_88.8;160.1204_22.8;161.0945_26.6;161.1328_44.4;165.1261_22.8;174.1337_25.5;175.1124_53.3;175.1507_27.2;177.1283_36.6;185.1314_53.3;187.1476_25.5;189.1648_24.4;193.1222_122.1;195.1384_24.4;199.1472_47.2;201.1263_38.3;203.1431_27.8;213.1642_30.0;215.1438_23.9;229.1612_28.9;243.1374_36.6;245.1548_188.7;246.1567_61.1;257.1534_25.0;271.1695_166.5;285.185_28.3;293.1862_40.5;312.2042_23.3;317.2258_105.5;318.2306_31.1;335.236_505.1;336.2381_127.7;338.258_22.8;354.2513_210.9;355.2617_172.1;356.2691_53.3;371.2577_444.0;372.2629_66.6 60 105 873 873_CNP0322330 0.7910638763921828 0.5851462615818862 InChI=1S/C24H36O4/c1-6-24(16-28-21(26)14-20(25)27-5)13-10-18-17(15-24)8-9-19-22(2,3)11-7-12-23(18,19)4/h6,8,18-19H,1,7,9-16H2,2-5H3 1044.0;1056.0;1156.0;1492.0;1256.0;1256.0;1056.0;1056.0;1408.0;1244.0;1256.0;1044.0;1244.0;1044.0;1144.0;1244.0;1144.0;1044.0;1420.0;1144.0;1256.0;1156.0;1256.0;1056.0;1056.0;1244.0;1144.0;1256.0;1044.0;1156.0;1244.0;1044.0;1044.0;796.0;1244.0;1044.0;796.0;1144.0;1244.0;1256.0;1056.0;1244.0;1256.0;1256.0;1244.0;1044.0;1044.0;1244.0;1244.0;1244.0;1144.0;896.0;1256.0;1539.0;1144.0;1244.0;1492.0;1686.0;1586.0;1486.0;843.0;743.0 2 81.0703:[C](=[C])[C]([C][C])[C];83.0481:[C](=[C])[C]([C])[C][O];85.065:[C](=[C])[C]([C])[C][O];91.0537:[C]1[C]=[C][C][C]([C])[C]1;93.0701:[C](=[C])C([C][C])([C])[C];95.0496:[C](=[C])C([C])([C])[C][O];95.0855:[C](=[C])C([C][C])([C])[C];96.0881:[C](=[C])C([C][C])([C])[C];105.0695:[C](=[C])[C]1[C][C][C][C][C]1;107.085:[C]1[C][C][C]([C])[C][C]1[C];109.0653:[C](=[C])C([C][C])([C])[C][O];109.1012:[C]1[C][C][C]([C])[C][C]1[C];117.0691:[C](=[C])[C]1[C][C][C]C(=[C])[C]1;119.0854:[C](=[C])[C]1[C][C][C]C(=[C])[C]1;121.101:[C](=[C])[C]1[C][C][C]C(=[C])[C]1;131.0858:[C](=[C])[C]1[C][C][C]C(=[C][C])[C]1;132.09:[C](=[C])[C]1[C][C][C]C(=[C][C])[C]1;133.1015:[C](=[C])[C]1[C][C][C]C(=[C][C])[C]1;135.0804:[C](=[C])C1([C][C][C][C][C]1)[C][O];135.1178:[C](=[C])[C]1[C][C][C]C(=[C][C])[C]1;145.1012:[C](=[C])C1([C][C][C]C(=[C][C])[C]1)[C];146.1032:[C](=[C])C1([C][C][C]C(=[C][C])[C]1)[C];147.0794:[C](=[C])C1([C][C][C]C(=[C])[C]1)[C][O];147.1172:[C](=[C])C1([C][C][C]C(=[C][C])[C]1)[C];149.0953:[C](=[C])C1([C][C][C]C(=[C])[C]1)[C][O];159.1157:[C]1[C]=[C][C]C2([C])[C][C][C][C]([C])[C]12;160.1204:[C]1[C]=[C][C]C2([C])[C][C][C][C]([C])[C]12;161.0945:[C](=[C])C1([C][C][C]C(=[C][C])[C]1)[C][O];161.1328:[C]1[C]=[C][C]C2([C])[C][C][C][C]([C])[C]12;165.1261:[C](=[C])C1([C][C][C]C(=[C][C])[C]1)[C][O];171.1157:[C](=[C])[C]1[C][C][C]2C(=[C][C][C][C]2[C])[C]1;173.1319:[C](=[C])[C]1[C][C][C]2C(=[C][C][C][C]2[C])[C]1;174.1337:[C](=[C])[C]1[C][C][C]2C(=[C][C][C][C]2[C])[C]1;175.1507:[C]1[C]=[C][C]C2([C])[C][C][C]C([C])([C])[C]12;185.1314:[C](=[C])[C]1[C][C][C]2C(=[C][C][C]C2([C])[C])[C]1;187.1476:[C](=[C])[C]1[C][C][C]2C(=[C][C][C]C2([C])[C])[C]1;189.1648:[C]1[C]=[C][C]([C])C2([C])[C][C][C]C([C])([C])[C]12;193.1222:[C](=[C])C1([C][C][C]C(=[C])[C]1)[C]OC([C])=O;199.1472:[C](=[C])[C]1[C][C][C]2C(=[C][C][C]C2([C])[C][C])[C]1;201.1263:[C](=[C])C1([C][C][C]2C(=[C][C][C][C]2[C])[C]1)[C][O];203.1431:[C](=[C])C1([C][C][C]2C(=[C][C][C][C]2[C])[C]1)[C][O];213.1642:[C](=[C])[C]1[C][C][C]2C(=[C][C][C]C2([C])[C][C][C])[C]1;215.1438:[C](=[C])C1([C][C][C]2C(=[C][C][C]C2([C])[C])[C]1)[C][O];229.1612:[C](=[C])C1([C][C][C]2C(=[C][C][C]C2([C])[C][C])[C]1)[C][O];243.1374:[C](=[C])C1([C][C][C]2C(=[C][C][C][C]2[C])[C]1)[C]OC([C])=O;245.1548:[C](=[C])C1([C][C][C]2C(=[C][C][C][C]2[C])[C]1)[C]OC([C])=O;246.1567:[C](=[C])C1([C][C][C]2C(=[C][C][C][C]2[C])[C]1)[C]OC([C])=O;257.1534:[C](=[C])C1([C][C][C]2C(=[C][C][C]C2([C])[C][C])[C]1)[C]O[C]=O;271.1695:[C](=[C])C1([C][C][C]2C(=[C][C][C]C2([C])[C][C][C])[C]1)[C]O[C]=O;285.185:[C](=[C])C1([C][C][C]2C(=[C][C][C]C2([C])[C][C][C])[C]1)[C]OC([C])=O;293.1862:[C](=[C])C1([C][C][C](C(=[C])[C]1)[C]([C])[C])[C]OC([C]C(=O)O[C])=O;312.2042:[C](=[C])C1([C][C][C]2C(=[C][C][C]3[C]([C])[C][C][C]C23[C])[C]1)[C]OC([C])=O;317.2258:[C](=[C])C1([C][C][C]2C(=[C][C][C]C2([C])[C][C][C])[C]1)[C]OC([C][C]=O)=O;318.2306:[C](=[C])C1([C][C][C]2C(=[C][C][C]C2([C])[C][C])[C]1)[C]OC([C][C]O[C])=O;335.236:[C]1[C]=C2[C][C]([C][C][C]2[C]([C])[C]1C([C])([C])[C])[C]OC([C]C(=O)O[C])=O;336.2381:[C]1[C]=C2[C][C]([C][C][C]2[C]([C])[C]1C([C])([C])[C])[C]OC([C]C(=O)O[C])=O;338.258:[C](=[C])C([C][C][C][C]([C])[C][C][C][C]([C])[C])([C])[C]OC([C]C(=O)O[C])=O;354.2513:[C](=[C])C1([C][C][C]2C(=[C][C][C]3C([C])([C])[C][C][C]C23[C])[C]1)[C]O[C][C][C]O[C];355.2617:[C](=[C])C1([C][C][C]2C(=[C][C][C]3C([C])([C])[C][C][C]C23[C])[C]1)[C]O[C][C][C]O[C];356.2691:[C](=[C])C1([C][C][C]2C(=[C][C][C]3C([C])([C])[C][C][C]C23[C])[C]1)[C]O[C][C][C]O[C];371.2577:[C](=[C])C1([C][C][C]2C(=[C][C][C]3C([C])([C])[C][C][C]C23[C])[C]1)[C]OC([C][C]O[C])=O;372.2629:[C](=[C])C1([C][C][C]2C(=[C][C][C]3C([C])([C])[C][C][C]C23[C])[C]1)[C]OC([C][C]O[C])=O 388.261359632 CNP0318728 C24H36O4 81.0703:[C6H9]+;83.0481:[C5H7O]+;85.065:[C5H7O+H]+H+;91.0537:[C7H8-H]+;93.0701:[C7H11-2H]+;95.0496:[C6H9O-2H]+;95.0855:[C7H11]+;96.0881:[C7H11]+H+;105.0695:[C8H10-H]+;107.085:[C8H13-2H]+;109.0653:[C7H11O-2H]+;109.1012:[C8H13]+;117.0691:[C9H11-2H]+;119.0854:[C9H11]+;121.101:[C9H11+H]+H+;131.0858:[C10H13-2H]+;132.09:[C10H13-H]+;133.1015:[C10H13]+;135.0804:[C9H12O-H]+;135.1178:[C10H13+H]+H+;145.1012:[C11H15-2H]+;146.1032:[C11H15-H]+;147.0794:[C10H13O-2H]+;147.1172:[C11H15]+;149.0953:[C10H13O]+;159.1157:[C12H17-2H]+;160.1204:[C12H17-H]+;161.0945:[C11H15O-2H]+;161.1328:[C12H17]+;165.1261:[C11H15O+H]+H+;171.1157:[C13H17-2H]+;173.1319:[C13H17]+;174.1337:[C13H17]+H+;175.1507:[C13H20-H]+;185.1314:[C14H19-2H]+;187.1476:[C14H19]+;189.1648:[C14H22-H]+;193.1222:[C12H15O2+H]+H+;199.1472:[C15H21-2H]+;201.1263:[C14H19O-2H]+;203.1431:[C14H19O]+;213.1642:[C16H23-2H]+;215.1438:[C15H21O-2H]+;229.1612:[C16H23O-2H]+;243.1374:[C16H21O2-2H]+;245.1548:[C16H21O2]+;246.1567:[C16H21O2]+H+;257.1534:[C17H23O2-2H]+;271.1695:[C18H25O2-2H]+;285.185:[C19H27O2-2H]+;293.1862:[C17H23O4+H]+H+;312.2042:[C21H30O2-2H]+;317.2258:[C20H26O3+2H]+H+;318.2306:[C20H28O3+H]+H+;335.236:[C20H29O4+H]+H+;336.2381:[C20H29O4+2H]+H+;338.258:[C20H32O4+H]+H+;354.2513:[C24H36O2-2H]+;355.2617:[C24H36O2-H]+;356.2691:[C24H36O2]+;371.2577:[C24H36O3-H]+;372.2629:[C24H36O3]+ UHFFFAOYSA GVXYDGQFIDSCSA 691.5628929095508 81.0703_105.5;83.0481_26.1;85.065_34.4;91.0537_61.1;93.0701_88.8;95.0496_27.8;95.0855_188.7;96.0881_45.5;105.0695_116.6;107.085_43.3;109.0653_34.4;109.1012_83.3;117.0691_26.6;119.0854_105.5;121.101_32.7;131.0858_138.8;132.09_32.2;133.1015_88.8;135.0804_25.5;135.1178_61.1;145.1012_116.6;146.1032_22.2;147.0794_72.2;147.1172_111.0;149.0953_48.3;159.1157_88.8;160.1204_22.8;161.0945_26.6;161.1328_44.4;165.1261_22.8;171.1157_26.6;173.1319_52.2;174.1337_25.5;175.1507_27.2;185.1314_53.3;187.1476_25.5;189.1648_24.4;193.1222_122.1;199.1472_47.2;201.1263_38.3;203.1431_27.8;213.1642_30.0;215.1438_23.9;229.1612_28.9;243.1374_36.6;245.1548_188.7;246.1567_61.1;257.1534_25.0;271.1695_166.5;285.185_28.3;293.1862_40.5;312.2042_23.3;317.2258_105.5;318.2306_31.1;335.236_505.1;336.2381_127.7;338.258_22.8;354.2513_210.9;355.2617_172.1;356.2691_53.3;371.2577_444.0;372.2629_66.6 62 105 873 873_CNP0318728 0.7764705641262675 0.5844082995739176 InChI=1S/C24H36O4/c1-7-22(4)11-10-20-18(12-22)8-9-21-23(5,15-27-16(2)25)13-19(28-17(3)26)14-24(20,21)6/h7-8,19-21H,1,9-15H2,2-6H3 796.0;1539.0;1439.0;1492.0;1392.0;796.0;696.0;1244.0;1044.0;1144.0;1244.0;1044.0;960.0;1244.0;1144.0;796.0;696.0;1256.0;796.0;1056.0;1244.0;1144.0;1044.0;1244.0;1044.0;1044.0;1044.0;1244.0;796.0;696.0;1256.0;1056.0;1056.0;1244.0;1256.0;1244.0;1144.0;1244.0;1244.0;1244.0;696.0;908.0;808.0;708.0;696.0;796.0;1492.0;1686.0;1586.0;1486.0;843.0;743.0 2 81.0703:[C](=[C])C([C])([C])[C];83.0481:[C]([C])O[C][C][C];85.065:[C]([C])O[C][C][C];91.0537:[C]1[C]=[C][C][C]([C])[C]1;93.0701:[C](=[C])[C]([C])[C][C]=[C];95.0855:[C](=[C])C([C])([C][C])[C];96.0881:[C](=[C])C([C])([C][C])[C];105.0695:[C]1[C][C]C(=[C])[C][C]1[C];107.085:[C](=[C])C([C])([C])[C][C]=[C];109.1012:[C](=[C])C([C])([C])[C][C]=[C];117.0691:[C](=[C])[C]1[C][C][C]C(=[C])[C]1;119.0854:[C](=[C])[C]1[C][C][C]C(=[C])[C]1;121.101:[C](=[C])C1([C])[C][C][C][C][C]1;131.0858:[C](=[C])[C]1[C][C][C]C(=[C][C])[C]1;132.09:[C](=[C])[C]1[C][C][C]C(=[C][C])[C]1;133.1015:[C](=[C])C1([C])[C][C][C]C(=[C])[C]1;135.1178:[C](=[C])C1([C])[C][C][C]C(=[C])[C]1;146.1032:C([C])(=O)O[C][C][C]([C])[C][O];147.1172:[C](=[C])C1([C])[C][C][C]C(=[C][C])[C]1;158.104:C([C])(=O)O[C]([C][C]([C])[C][O])[C];159.1157:[C]1[C]=C2[C][C]([C])[C][C][C]2[C]([C])[C]1;160.1204:[C]1[C]=C2[C][C]([C])[C][C][C]2[C]([C])[C]1;161.1328:[C]1[C]=C2[C][C]([C])[C][C][C]2[C]([C])[C]1;171.1157:[C](=[C])[C]1[C][C][C]2C(=[C][C][C][C]2[C])[C]1;173.1319:[C](=[C])[C]1[C][C][C]2C(=[C][C][C][C]2[C])[C]1;174.1337:[C](=[C])[C]1[C][C][C]2C(=[C][C][C][C]2[C])[C]1;175.1507:[C]1[C]=C2[C][C]([C])[C][C][C]2C([C])([C])[C]1;185.1314:[C](=[C])[C]1[C][C][C]2C(=[C][C][C]C2([C])[C])[C]1;187.1476:[C](=[C])C1([C])[C][C][C]2C(=[C][C][C][C]2[C])[C]1;189.1648:[C](=[C])C1([C])[C][C][C]2C(=[C][C][C][C]2[C])[C]1;193.1222:C([C])(=O)O[C]1[C]C([C])([C])[C]([C])[C]([C])[C]1;195.1384:C([C])(=O)O[C]1[C]C([C])([C])[C]([C])[C]([C])[C]1;211.1456:C([C])(=O)O[C]1[C]C([C])([C][O])[C]([C])[C]([C])[C]1;213.1642:[C](=[C])C1([C])[C][C][C]2C(=[C][C][C]([C][C])[C]2[C])[C]1;229.1612:[C](=[C])C1([C])[C][C][C]2C(=[C][C][C]C2([C])[C][C][O])[C]1;245.1548:[C]1[C]=C([C])[C]([C])C2([C])[C][C]([C][C]([C])[C]12)OC([C])=O;246.1567:[C]1[C]=C([C])[C]([C])C2([C])[C][C]([C][C]([C])[C]12)OC([C])=O;257.1534:[C](=[C])C1([C])[C][C][C]2C(=[C][C][C]C2([C])[C][C]O[C]=O)[C]1;271.1695:[C](=[C])C1([C])[C][C][C]2C(=[C][C][C]([C]([C])[C]O[C]=O)[C]2[C])[C]1;285.185:[C](=[C])C1([C])[C][C][C]2C(=[C][C][C](C([C])([C])[C]O[C]=O)[C]2[C])[C]1;293.1862:[C]1[C]=[C][C]C2([C])[C][C]([C]C([C])([C]OC([C])=O)[C]12)OC([C])=O;312.2042:[C](=[C])C1([C])[C][C][C]2C(=[C][C][C]3C([C])([C][C][C]C23[C])[C]O[C]=O)[C]1;317.2258:[C]1[C]=C2[C][C]([C])[C][C][C]2C3([C])[C][C]([C]C([C])([C][O])[C]13)OC([C])=O;318.2306:[C]1[C]=C2[C][C]([C])[C][C][C]2C3([C])[C][C]([C]C([C])([C][O])[C]13)OC([C])=O;335.236:[C]1[C]=C([C])[C]([C][C])C2([C])[C][C]([C]C([C])([C]OC([C])=O)[C]12)OC([C])=O;336.2381:[C]1[C]=C([C])[C]([C][C])C2([C])[C][C]([C]C([C])([C]OC([C])=O)[C]12)OC([C])=O;338.258:[C](=[C])C([C])([C][C][C][C]([C])[C][C]([C][C]([C])[C]OC([C])=O)OC([C])=O)[C];354.2513:[C](=[C])C1([C])[C][C][C]2C(=[C][C][C]3C([C])([C][C]([C]C23[C])O[C][C])[C]O[C][C])[C]1;355.2617:[C](=[C])C1([C])[C][C][C]2C(=[C][C][C]3C([C])([C][C]([C]C23[C])O[C][C])[C]O[C][C])[C]1;356.2691:[C](=[C])C1([C])[C][C][C]2C(=[C][C][C]3C([C])([C][C]([C]C23[C])O[C][C])[C]O[C][C])[C]1;371.2577:[C](=[C])C1([C])[C][C][C]2C(=[C][C][C]3C([C])([C][C]([C]C23[C])OC([C])=O)[C]O[C][C])[C]1;372.2629:[C](=[C])C1([C])[C][C][C]2C(=[C][C][C]3C([C])([C][C]([C]C23[C])OC([C])=O)[C]O[C][C])[C]1 388.261359632 CNP0153806 C24H36O4 81.0703:[C6H10-H]+;83.0481:[C5H8O-H]+;85.065:[C5H8O]+H+;91.0537:[C7H8-H]+;93.0701:[C7H9]+;95.0855:[C7H12-H]+;96.0881:[C7H12]+;105.0695:[C8H11-2H]+;107.085:[C8H11]+;109.1012:[C8H11+H]+H+;117.0691:[C9H11-2H]+;119.0854:[C9H11]+;121.101:[C9H13]+;131.0858:[C10H13-2H]+;132.09:[C10H13-H]+;133.1015:[C10H14-H]+;135.1178:[C10H14]+H+;146.1032:[C7H11O3+2H]+H+;147.1172:[C11H16-H]+;158.104:[C8H13O3]+H+;159.1157:[C12H17-2H]+;160.1204:[C12H17-H]+;161.1328:[C12H17]+;171.1157:[C13H17-2H]+;173.1319:[C13H17]+;174.1337:[C13H17]+H+;175.1507:[C13H19]+;185.1314:[C14H19-2H]+;187.1476:[C14H20-H]+;189.1648:[C14H20]+H+;193.1222:[C12H19O2-2H]+;195.1384:[C12H19O2]+;211.1456:[C12H19O3]+;213.1642:[C16H23-2H]+;229.1612:[C16H23O-2H]+;245.1548:[C16H23O2-2H]+;246.1567:[C16H23O2-H]+;257.1534:[C17H23O2-2H]+;271.1695:[C18H25O2-2H]+;285.185:[C19H27O2-2H]+;293.1862:[C17H24O4]+H+;312.2042:[C21H30O2-2H]+;317.2258:[C20H30O3-H]+;318.2306:[C20H30O3]+;335.236:[C20H30O4]+H+;336.2381:[C20H30O4+H]+H+;338.258:[C20H32O4+H]+H+;354.2513:[C24H36O2-2H]+;355.2617:[C24H36O2-H]+;356.2691:[C24H36O2]+;371.2577:[C24H36O3-H]+;372.2629:[C24H36O3]+ UHFFFAOYSA HMGJOLQXFZEVLS 690.6907226940077 81.0703_105.5;83.0481_26.1;85.065_34.4;91.0537_61.1;93.0701_88.8;95.0855_188.7;96.0881_45.5;105.0695_116.6;107.085_43.3;109.1012_83.3;117.0691_26.6;119.0854_105.5;121.101_32.7;131.0858_138.8;132.09_32.2;133.1015_88.8;135.1178_61.1;146.1032_22.2;147.1172_111.0;158.104_22.8;159.1157_88.8;160.1204_22.8;161.1328_44.4;171.1157_26.6;173.1319_52.2;174.1337_25.5;175.1507_27.2;185.1314_53.3;187.1476_25.5;189.1648_24.4;193.1222_122.1;195.1384_24.4;211.1456_46.6;213.1642_30.0;229.1612_28.9;245.1548_188.7;246.1567_61.1;257.1534_25.0;271.1695_166.5;285.185_28.3;293.1862_40.5;312.2042_23.3;317.2258_105.5;318.2306_31.1;335.236_505.1;336.2381_127.7;338.258_22.8;354.2513_210.9;355.2617_172.1;356.2691_53.3;371.2577_444.0;372.2629_66.6 52 105 873 873_CNP0153806 0.7891357178275799 0.5794272656066304 InChI=1S/C24H36O4/c1-6-22(2)13-10-18-17(15-22)8-9-19-23(3,11-7-12-24(18,19)4)16-28-21(26)14-20(25)27-5/h6,10,17,19H,1,7-9,11-16H2,2-5H3 796.0;1256.0;1056.0;1244.0;1044.0;960.0;960.0;1044.0;1044.0;1044.0;1244.0;796.0;696.0;1244.0;1144.0;796.0;696.0;1592.0;1492.0;796.0;1539.0;1244.0;1144.0;1044.0;1256.0;1244.0;1044.0;1044.0;1044.0;1244.0;796.0;696.0;1244.0;1044.0;1244.0;1256.0;1256.0;1244.0;1244.0;1144.0;1244.0;1244.0;960.0;896.0;1256.0;1439.0;696.0;796.0;1492.0;1686.0;1586.0;1486.0;843.0;743.0 2 81.0703:[C](=[C])C([C])([C])[C];83.0481:[C]([C])[C]([C])[C][O];85.065:[C]([C])[C]([C])[C][O];91.0537:[C]1[C]=[C][C][C][C]1[C];93.0701:[C]1[C]=[C][C][C][C]1[C];95.0855:[C](=[C])C([C])([C][C])[C];96.0881:[C](=[C])C([C])([C][C])[C];105.0695:[C](=[C])[C]1[C][C]=[C][C][C]1;107.085:[C]1[C]=[C][C]([C])[C][C]1[C];109.1012:[C]1[C][C][C]([C])[C][C]1[C];117.0691:[C](=[C])[C]1[C][C]=[C][C]([C])[C]1;119.0854:[C](=[C])C1([C])[C][C]=[C][C][C]1;121.101:[C](=[C])C1([C])[C][C]=[C][C][C]1;131.0858:[C](=[C])[C]1[C][C]=[C][C]([C][C])[C]1;132.09:[C](=[C])[C]1[C][C]=[C][C]([C][C])[C]1;133.1015:[C](=[C])C1([C])[C][C]=[C][C]([C])[C]1;135.1178:[C](=[C])C1([C])[C][C]=[C][C]([C])[C]1;145.1012:[C](=[C])C1([C])[C][C]=C([C][C]1)[C][C];146.1032:[C](=[C])C1([C])[C][C]=C([C][C]1)[C][C];147.1172:[C](=[C])C1([C])[C][C]=[C][C]([C][C])[C]1;158.104:[C]([C]C(=O)O[C][C]([C])[C])O[C];159.1157:[C]1[C][C]2[C][C]([C])[C][C]=C2[C]([C])[C]1;160.1204:[C]1[C][C]2[C][C]([C])[C][C]=C2[C]([C])[C]1;161.1328:[C]1[C][C]2[C][C]([C])[C][C]=C2[C]([C])[C]1;165.1261:[C]([C])[C]1C([C])([C][C][C][C]1[C])[C][O];171.1157:[C](=[C])[C]1[C][C]=C2[C]([C][C][C][C]2[C])[C]1;173.1319:[C](=[C])[C]1[C][C]=C2[C]([C][C][C][C]2[C])[C]1;174.1337:[C](=[C])[C]1[C][C]=C2[C]([C][C][C][C]2[C])[C]1;175.1507:[C](=[C])C1([C])[C][C]=C([C]([C])[C]1)[C]([C])[C];185.1314:[C](=[C])[C]1[C][C]=C2[C]([C][C][C]C2([C])[C])[C]1;187.1476:[C](=[C])C1([C])[C][C]=C2[C]([C][C][C][C]2[C])[C]1;189.1648:[C](=[C])C1([C])[C][C]=C2[C]([C][C][C][C]2[C])[C]1;193.1222:[C]1[C][C][C]([C])[C]([C])C1([C])[C]OC([C])=O;195.1384:[C]1[C][C][C]([C])[C]([C])C1([C])[C]OC([C])=O;199.1472:[C](=[C])[C]1[C][C]=C2[C]([C][C][C]C2([C])[C][C])[C]1;203.1431:[C]1[C][C]C(=[C])C2([C])[C][C][C]C([C])([C][O])[C]12;211.1456:[C]1[C][C][C]([C])[C]C1([C])[C]OC([C][C]=O)=O;213.1642:[C](=[C])[C]1[C][C]=C2[C]([C][C][C]C2([C])[C][C][C])[C]1;245.1548:[C]1[C][C]C(=[C])C2([C])[C][C][C]C([C])([C]OC([C])=O)[C]12;246.1567:[C]1[C][C]C(=[C])C2([C])[C][C][C]C([C])([C]OC([C])=O)[C]12;271.1695:[C](=[C])C1([C])[C][C]=C2[C]([C][C][C]([C]([C])[C]O[C]=O)[C]2[C])[C]1;285.185:[C](=[C])C1([C])[C][C]=C2[C]([C][C][C]([C]([C])[C]OC([C])=O)[C]2[C])[C]1;293.1862:[C]1[C][C][C]C2([C])[C][C][C]C([C])([C]OC([C]C(=O)O[C])=O)[C]12;312.2042:[C](=[C])[C]1[C][C]=C2[C]([C][C][C]3C([C])([C][C][C]C23[C])[C]OC([C])=O)[C]1;317.2258:[C](=[C])C1([C])[C][C]=C2[C]([C][C][C]([C]([C])[C]OC([C][C]=O)=O)[C]2[C])[C]1;318.2306:[C]1[C][C]([C])C(=[C][C])C2([C])[C][C][C]C([C])([C]OC([C][C]O[C])=O)[C]12;335.236:[C]1[C][C]([C])C(=[C][C])C2([C])[C][C][C]C([C])([C]OC([C]C(=O)O[C])=O)[C]12;336.2381:[C]1[C][C]([C])C(=[C][C])C2([C])[C][C][C]C([C])([C]OC([C]C(=O)O[C])=O)[C]12;338.258:[C](=[C])C([C])([C])[C][C][C][C][C]C([C])([C][C][C])[C]OC([C]C(=O)O[C])=O;354.2513:[C](=[C])C1([C])[C][C]=C2[C]([C][C][C]3C([C])([C][C][C]C23[C])[C]O[C][C][C]O[C])[C]1;355.2617:[C](=[C])C1([C])[C][C]=C2[C]([C][C][C]3C([C])([C][C][C]C23[C])[C]O[C][C][C]O[C])[C]1;356.2691:[C](=[C])C1([C])[C][C]=C2[C]([C][C][C]3C([C])([C][C][C]C23[C])[C]O[C][C][C]O[C])[C]1;371.2577:[C](=[C])C1([C])[C][C]=C2[C]([C][C][C]3C([C])([C][C][C]C23[C])[C]OC([C][C]O[C])=O)[C]1;372.2629:[C](=[C])C1([C])[C][C]=C2[C]([C][C][C]3C([C])([C][C][C]C23[C])[C]OC([C][C]O[C])=O)[C]1 388.261359632 CNP0226815 C24H36O4 81.0703:[C6H10-H]+;83.0481:[C5H9O-2H]+;85.065:[C5H9O]+;91.0537:[C7H9-2H]+;93.0701:[C7H9]+;95.0855:[C7H11]+;96.0881:[C7H11]+H+;105.0695:[C8H9]+;107.085:[C8H11]+;109.1012:[C8H13]+;117.0691:[C9H11-2H]+;119.0854:[C9H12-H]+;121.101:[C9H12]+H+;131.0858:[C10H13-2H]+;132.09:[C10H13-H]+;133.1015:[C10H14-H]+;135.1178:[C10H14]+H+;145.1012:[C11H15-2H]+;146.1032:[C11H15-H]+;147.1172:[C11H16-H]+;158.104:[C8H12O3+H]+H+;159.1157:[C12H17-2H]+;160.1204:[C12H17-H]+;161.1328:[C12H17]+;165.1261:[C11H19O-2H]+;171.1157:[C13H17-2H]+;173.1319:[C13H17]+;174.1337:[C13H17]+H+;175.1507:[C13H19]+;185.1314:[C14H19-2H]+;187.1476:[C14H20-H]+;189.1648:[C14H20]+H+;193.1222:[C12H19O2-2H]+;195.1384:[C12H19O2]+;199.1472:[C15H21-2H]+;203.1431:[C14H21O-2H]+;211.1456:[C12H16O3+2H]+H+;213.1642:[C16H23-2H]+;245.1548:[C16H23O2-2H]+;246.1567:[C16H23O2-H]+;271.1695:[C18H25O2-2H]+;285.185:[C19H27O2-2H]+;293.1862:[C17H25O4]+;312.2042:[C21H30O2-2H]+;317.2258:[C20H26O3+2H]+H+;318.2306:[C20H30O3]+;335.236:[C20H30O4]+H+;336.2381:[C20H30O4+H]+H+;338.258:[C20H32O4+H]+H+;354.2513:[C24H36O2-2H]+;355.2617:[C24H36O2-H]+;356.2691:[C24H36O2]+;371.2577:[C24H36O3-H]+;372.2629:[C24H36O3]+ UHFFFAOYSA FBCQVMJGJQYLIM 684.8038214416858 81.0703_105.5;83.0481_26.1;85.065_34.4;91.0537_61.1;93.0701_88.8;95.0855_188.7;96.0881_45.5;105.0695_116.6;107.085_43.3;109.1012_83.3;117.0691_26.6;119.0854_105.5;121.101_32.7;131.0858_138.8;132.09_32.2;133.1015_88.8;135.1178_61.1;145.1012_116.6;146.1032_22.2;147.1172_111.0;158.104_22.8;159.1157_88.8;160.1204_22.8;161.1328_44.4;165.1261_22.8;171.1157_26.6;173.1319_52.2;174.1337_25.5;175.1507_27.2;185.1314_53.3;187.1476_25.5;189.1648_24.4;193.1222_122.1;195.1384_24.4;199.1472_47.2;203.1431_27.8;211.1456_46.6;213.1642_30.0;245.1548_188.7;246.1567_61.1;271.1695_166.5;285.185_28.3;293.1862_40.5;312.2042_23.3;317.2258_105.5;318.2306_31.1;335.236_505.1;336.2381_127.7;338.258_22.8;354.2513_210.9;355.2617_172.1;356.2691_53.3;371.2577_444.0;372.2629_66.6 54 105 873 873_CNP0226815 0.7790812931707193 0.5754152229506895 InChI=1S/C24H36O4/c1-14(25)27-13-21(3)7-6-8-22(4)18(21)10-20(28-15(2)26)24-11-17-16(9-19(22)24)23(17,5)12-24/h16-20H,6-13H2,1-5H3 1256.0;1256.0;1056.0;1392.0;1392.0;1392.0;1044.0;1144.0;1044.0;796.0;696.0;1539.0;1256.0;1156.0;1056.0;1156.0;1256.0;1156.0;1256.0;1056.0;1056.0;1592.0;1492.0;1256.0;1392.0;1156.0;1492.0;1539.0;1392.0;1439.0;1256.0;1056.0;1156.0;696.0;796.0;1256.0;1256.0;1056.0;1256.0;1256.0;1256.0;1244.0;796.0;696.0;1244.0;1244.0;1244.0;1392.0;908.0;1056.0;1056.0;1392.0;1392.0;1686.0;1586.0;1486.0;843.0;743.0 2 81.0703:[C]([C][C])[C]([C])[C];83.0481:[C]([C])[C]([C])[C][O];85.065:[C]([C])[C]([C])[C][O];93.0701:[C]12[C][C][C]C2([C])[C]1;95.0855:[C]1([C])[C]([C])C1([C])[C];96.0881:[C]1([C])[C]([C])C1([C])[C];105.0695:[C]12[C][C][C]3[C][C]1[C]2[C]3;107.085:[C]12[C][C][C]3[C][C]1[C]2[C]3;109.1012:[C]1[C][C][C]([C])[C][C]1[C];119.0854:[C]12[C][C][C]3[C][C]1C2([C])[C]3;121.101:[C]12[C][C][C]3[C][C]1C2([C])[C]3;125.0959:[C]([C][C])[C]([C])[C]O[C][C];131.0858:[C]12[C][C]C3([C][C]1C2([C])[C]3)[C];132.09:[C]12[C][C]C3([C][C]1C2([C])[C]3)[C];133.1015:[C]12[C][C]C3([C][C]1C2([C])[C]3)[C];135.1178:[C]12[C][C]C3([C][C]1C2([C])[C]3)[C];145.1012:[C]12[C][C]C3([C][C]1C2([C])[C]3)[C][C];146.1032:[C]12[C][C]C3([C][C]1C2([C])[C]3)[C][C];147.0794:[C]12[C][C]C3([C][C]1C2([C])[C]3)[C][O];147.1172:[C]12[C][C]C3([C][C]1C2([C])[C]3)[C][C];149.0953:[C]12[C][C]C3([C][C]1C2([C])[C]3)[C][O];159.1157:[C]12[C][C]([C]([C])[C])[C]3[C][C]1C2([C])[C]3;160.1204:[C]12[C][C]([C]([C])[C])[C]3[C][C]1C2([C])[C]3;161.0945:[C]12[C][C]C3([C][C]1C2([C])[C]3)[C]([C])[O];161.1328:[C]12[C][C]([C]([C])[C])[C]3[C][C]1C2([C])[C]3;165.1261:[C]12[C][C]C3([C][C]1C2([C])[C]3)[C]([C])[O];174.1337:[C]([C])[C]([C])[C]([C])[C]1[C][C]2[C]C2([C])[C]1;175.1124:[C]([C])O[C]C12[C][C]3[C]([C][C]1)C3([C])[C]2;175.1507:[C]([C])[C]([C])[C]([C])[C]1[C][C]2[C]C2([C])[C]1;177.1283:[C]([C])O[C]C12[C][C]3[C]([C][C]1)C3([C])[C]2;185.1314:[C]12[C][C]3[C]([C])[C][C][C]C43[C][C]1C2([C])[C]4;187.1476:[C]12[C][C]3[C]([C])[C][C][C]C43[C][C]1C2([C])[C]4;189.1648:[C]12[C][C]3[C]([C])[C][C][C]C43[C][C]1C2([C])[C]4;193.1222:C([C])(=O)O[C]C12[C][C]3[C]([C][C]1)C3([C])[C]2;195.1384:[C]1[C][C][C]([C])[C]([C])C1([C])[C]OC([C])=O;199.1472:[C]12[C][C]3C([C])([C])[C][C][C]C43[C][C]1C2([C])[C]4;201.1263:[C]12[C][C]3[C]([C])[C][C][C](C43[C][C]1C2([C])[C]4)[O];203.1431:[C]12[C][C]3[C]([C])[C][C][C](C43[C][C]1C2([C])[C]4)[O];213.1642:[C]([C])C1([C])[C][C][C]C23[C][C]4[C]([C][C]12)C4([C])[C]3;215.1438:[C]12[C][C]3C([C])([C])[C][C][C](C43[C][C]1C2([C])[C]4)[O];229.1612:[C]([C])C1([C])[C][C][C](C23[C][C]4[C]([C][C]12)C4([C])[C]3)[O];243.1374:[C]12[C][C]3C([C])([C])[C][C][C](C43[C][C]1C2([C])[C]4)O[C]=O;245.1548:C([C])(=O)O[C]1[C][C][C]([C])[C]2[C][C]3[C]4[C]C21[C]C34[C];246.1567:C([C])(=O)O[C]1[C][C][C]([C])[C]2[C][C]3[C]4[C]C21[C]C34[C];257.1534:[C]([C])C1([C])[C][C][C](C23[C][C]4[C]([C][C]12)C4([C])[C]3)O[C]=O;271.1695:[C][C][C]C1([C])[C][C][C](C23[C][C]4[C]([C][C]12)C4([C])[C]3)O[C]=O;285.185:[C]1[C][C]C([C])([C]C1([C])[C]O[C]=O)[C]2[C][C]3[C]4[C][C]2[C]C34[C];293.1862:[C]([C])C1([C])[C]([C][C]([C][C]1)OC([C])=O)C([C])([C])[C]OC([C])=O;312.2042:[C]1[C][C]C2([C])[C]([C][C]C34[C][C]5[C]([C][C]23)C5([C])[C]4)C1([C])[C]O[C]=O;317.2258:C([C])(=O)O[C]1[C][C](C([C])([C])[C][O])[C]([C])[C]2[C][C]3[C]4[C]C21[C]C34[C];318.2306:C([C])(=O)O[C]1[C][C](C([C])([C])[C][O])[C]([C])[C]2[C][C]3[C]4[C]C21[C]C34[C];335.236:[C]([C])C1([C])[C]([C][C](C([C])([C])[C]1[C])OC([C])=O)C([C])([C])[C]OC([C])=O;336.2381:[C]([C])C1([C])[C]([C][C](C([C])([C])[C]1[C])OC([C])=O)C([C])([C])[C]OC([C])=O;354.2513:[C]1[C][C]C2([C])[C]([C][C](C34[C][C]5[C]([C][C]23)C5([C])[C]4)O[C][C])C1([C])[C]O[C][C];355.2617:[C]1[C][C]C2([C])[C]([C][C](C34[C][C]5[C]([C][C]23)C5([C])[C]4)O[C][C])C1([C])[C]O[C][C];356.2691:[C]1[C][C]C2([C])[C]([C][C](C34[C][C]5[C]([C][C]23)C5([C])[C]4)O[C][C])C1([C])[C]O[C][C];371.2577:[C]1[C][C]C2([C])[C]([C][C](C34[C][C]5[C]([C][C]23)C5([C])[C]4)OC([C])=O)C1([C])[C]O[C][C];372.2629:[C]1[C][C]C2([C])[C]([C][C](C34[C][C]5[C]([C][C]23)C5([C])[C]4)OC([C])=O)C1([C])[C]O[C][C] 388.261359632 CNP0242036 C24H36O4 81.0703:[C6H11-2H]+;83.0481:[C5H9O-2H]+;85.065:[C5H9O]+;93.0701:[C7H9]+;95.0855:[C7H11]+;96.0881:[C7H11]+H+;105.0695:[C8H9]+;107.085:[C8H9+H]+H+;109.1012:[C8H13]+;119.0854:[C9H12-H]+;121.101:[C9H12]+H+;125.0959:[C8H14O-H]+;131.0858:[C10H13-2H]+;132.09:[C10H13-H]+;133.1015:[C10H13]+;135.1178:[C10H13+H]+H+;145.1012:[C11H15-2H]+;146.1032:[C11H15-H]+;147.0794:[C10H13O-2H]+;147.1172:[C11H15]+;149.0953:[C10H13O]+;159.1157:[C12H17-2H]+;160.1204:[C12H17-H]+;161.0945:[C11H15O-2H]+;161.1328:[C12H17]+;165.1261:[C11H15O+H]+H+;174.1337:[C13H19-H]+;175.1124:[C12H16O-H]+;175.1507:[C13H19]+;177.1283:[C12H16O]+H+;185.1314:[C14H19-2H]+;187.1476:[C14H19]+;189.1648:[C14H19+H]+H+;193.1222:[C12H16O2]+H+;195.1384:[C12H20O2-H]+;199.1472:[C15H21-2H]+;201.1263:[C14H19O-2H]+;203.1431:[C14H19O]+;213.1642:[C16H23-2H]+;215.1438:[C15H21O-2H]+;229.1612:[C16H23O-2H]+;243.1374:[C16H21O2-2H]+;245.1548:[C16H22O2-H]+;246.1567:[C16H22O2]+;257.1534:[C17H23O2-2H]+;271.1695:[C18H25O2-2H]+;285.185:[C19H27O2-2H]+;293.1862:[C17H25O4]+;312.2042:[C21H30O2-2H]+;317.2258:[C20H29O3]+;318.2306:[C20H29O3]+H+;335.236:[C20H31O4]+;336.2381:[C20H31O4]+H+;354.2513:[C24H36O2-2H]+;355.2617:[C24H36O2-H]+;356.2691:[C24H36O2]+;371.2577:[C24H36O3-H]+;372.2629:[C24H36O3]+ UHFFFAOYSA WCIQIRIYCAYORN 680.0621354602729 81.0703_105.5;83.0481_26.1;85.065_34.4;93.0701_88.8;95.0855_188.7;96.0881_45.5;105.0695_116.6;107.085_43.3;109.1012_83.3;119.0854_105.5;121.101_32.7;125.0959_47.7;131.0858_138.8;132.09_32.2;133.1015_88.8;135.1178_61.1;145.1012_116.6;146.1032_22.2;147.0794_72.2;147.1172_111.0;149.0953_48.3;159.1157_88.8;160.1204_22.8;161.0945_26.6;161.1328_44.4;165.1261_22.8;174.1337_25.5;175.1124_53.3;175.1507_27.2;177.1283_36.6;185.1314_53.3;187.1476_25.5;189.1648_24.4;193.1222_122.1;195.1384_24.4;199.1472_47.2;201.1263_38.3;203.1431_27.8;213.1642_30.0;215.1438_23.9;229.1612_28.9;243.1374_36.6;245.1548_188.7;246.1567_61.1;257.1534_25.0;271.1695_166.5;285.185_28.3;293.1862_40.5;312.2042_23.3;317.2258_105.5;318.2306_31.1;335.236_505.1;336.2381_127.7;354.2513_210.9;355.2617_172.1;356.2691_53.3;371.2577_444.0;372.2629_66.6 58 105 873 873_CNP0242036 0.9078844563195414 0.5741655602410358 InChI=1S/C24H36O4/c1-7-17(2)9-11-21-18(3)10-12-22-23(21,6)13-8-14-24(22,15-27-19(4)25)16-28-20(5)26/h7,9,21-22H,1,3,8,10-16H2,2,4-6H3 348.0;1244.0;796.0;696.0;796.0;1044.0;1044.0;1144.0;1244.0;796.0;696.0;1244.0;1144.0;796.0;696.0;1592.0;1256.0;796.0;1056.0;1244.0;1144.0;1044.0;1244.0;1044.0;1044.0;1044.0;1244.0;796.0;696.0;1244.0;1044.0;1244.0;1056.0;1244.0;896.0;1244.0;1244.0;696.0;908.0;808.0;708.0;612.0;712.0;1244.0;1686.0;1586.0;1486.0;843.0;743.0 2 81.0703:[C](=[C])C([C])=[C][C];91.0537:[C]([C]=[C][C])[C][C]=[C];93.0701:[C](=[C])C([C])=[C][C][C];95.0855:[C](=[C])C([C])=[C][C][C];96.0881:[C](=[C])C([C])=[C][C][C];105.0695:[C](=[C])[C]=[C][C][C][C]=[C];107.085:[C]1[C]C(=[C])[C][C]([C])[C]1;109.1012:[C]1[C]C(=[C])[C][C]([C])[C]1;117.0691:[C](=[C])[C]=[C][C][C]C(=[C])[C];119.0854:[C](=[C])C([C])=[C][C][C][C]=[C];121.101:[C](=[C])C([C])=[C][C][C][C]=[C];131.0858:[C](=[C])[C]=[C][C][C]C(=[C])[C][C];132.09:[C](=[C])[C]=[C][C][C]C(=[C])[C][C];133.1015:[C](=[C])C([C])=[C][C][C]C(=[C])[C];135.1178:[C](=[C])C([C])=[C][C][C]C(=[C])[C];145.1012:[C](=[C])C([C])=[C][C][C]([C]=[C])[C][C];146.1032:[C]([C])[C]([C][O])[C]OC([C])=O;147.1172:[C](=[C])C([C])=[C][C][C]C(=[C])[C][C];158.104:[C][C][C][C]([C][O])[C]OC([C])=O;159.1157:[C]([C]=[C][C])[C]1C(=[C])[C][C][C][C]1[C];160.1204:[C]([C]=[C][C])[C]1C(=[C])[C][C][C][C]1[C];161.1328:[C]([C]=[C][C])[C]1C(=[C])[C][C][C][C]1[C];171.1157:[C](=[C])[C]=[C][C][C]1C(=[C])[C][C][C][C]1[C];173.1319:[C](=[C])[C]=[C][C][C]1C(=[C])[C][C][C][C]1[C];174.1337:[C](=[C])[C]=[C][C][C]1C(=[C])[C][C][C][C]1[C];175.1507:[C](=[C])C([C])=[C][C][C](C(=[C])[C])[C]([C])[C];185.1314:[C](=[C])[C]=[C][C][C]1C(=[C])[C][C][C]C1([C])[C];187.1476:[C](=[C])C([C])=[C][C][C]1C(=[C])[C][C][C][C]1[C];189.1648:[C](=[C])C([C])=[C][C][C]1C(=[C])[C][C][C][C]1[C];193.1222:[C]([C])[C]1[C]([C])[C][C][C][C]1[C]OC([C])=O;195.1384:[C]([C])[C]1[C]([C])[C][C][C][C]1[C]OC([C])=O;199.1472:[C](=[C])[C]=[C][C][C]1C(=[C])[C][C][C]C1([C])[C][C];211.1456:[C]1[C][C]C([C][O])([C]OC([C])=O)[C]([C])[C]1[C];213.1642:[C](=[C])[C]=[C][C][C]1C(=[C])[C][C][C]C1([C])[C][C][C];246.1567:[C]1[C]C(=[C])[C]([C])C2([C])[C][C][C][C]([C]OC([C])=O)[C]12;271.1695:[C](=[C])C([C])=[C][C][C]1C(=[C])[C][C][C]([C]1[C])[C][C]OC([C])=O;285.185:[C](=[C])C([C])=[C][C][C]1C(=[C])[C][C][C](C1([C])[C])[C][C]OC([C])=O;293.1862:[C]1[C]C(=[C])[C]C2([C])[C][C][C]C([C]O[C]=O)([C]OC([C])=O)[C]12;312.2042:[C](=[C])[C]=[C][C][C]1C(=[C])[C][C][C]2C1([C])[C][C][C]C2([C])[C]OC([C])=O;317.2258:[C]([C]=[C][C])[C]1C(=[C])[C][C][C]2C1([C])[C][C][C]C2([C][O])[C]OC([C])=O;318.2306:[C]([C]=[C][C])[C]1C(=[C])[C][C][C]2C1([C])[C][C][C]C2([C][O])[C]OC([C])=O;335.236:[C]([C])[C]1C(=[C])[C][C][C]2C1([C])[C][C][C]C2([C]OC([C])=O)[C]OC([C])=O;336.2381:[C]([C])[C]1C(=[C])[C][C][C]2C1([C])[C][C][C]C2([C]OC([C])=O)[C]OC([C])=O;338.258:[C]([C]=[C][C])[C]C1([C])[C][C][C]C([C]OC([C])=O)([C]OC([C])=O)[C]1[C][C];354.2513:[C](=[C])C([C])=[C][C][C]1C(=[C])[C][C][C]2C1([C])[C][C][C]C2([C]O[C][C])[C]O[C][C];355.2617:[C](=[C])C([C])=[C][C][C]1C(=[C])[C][C][C]2C1([C])[C][C][C]C2([C]O[C][C])[C]O[C][C];356.2691:[C](=[C])C([C])=[C][C][C]1C(=[C])[C][C][C]2C1([C])[C][C][C]C2([C]O[C][C])[C]O[C][C];371.2577:[C](=[C])C([C])=[C][C][C]1C(=[C])[C][C][C]2C1([C])[C][C][C]C2([C]O[C][C])[C]OC([C])=O;372.2629:[C](=[C])C([C])=[C][C][C]1C(=[C])[C][C][C]2C1([C])[C][C][C]C2([C]O[C][C])[C]OC([C])=O 388.261359632 CNP0129553 C24H36O4 81.0703:[C6H9]+;91.0537:[C7H9-2H]+;93.0701:[C7H10-H]+;95.0855:[C7H10]+H+;96.0881:[C7H10+H]+H+;105.0695:[C8H9]+;107.085:[C8H11]+;109.1012:[C8H11+H]+H+;117.0691:[C9H11-2H]+;119.0854:[C9H12-H]+;121.101:[C9H12]+H+;131.0858:[C10H13-2H]+;132.09:[C10H13-H]+;133.1015:[C10H14-H]+;135.1178:[C10H14]+H+;145.1012:[C11H15-2H]+;146.1032:[C7H11O3+2H]+H+;147.1172:[C11H16-H]+;158.104:[C8H13O3]+H+;159.1157:[C12H17-2H]+;160.1204:[C12H17-H]+;161.1328:[C12H17]+;171.1157:[C13H17-2H]+;173.1319:[C13H17]+;174.1337:[C13H17]+H+;175.1507:[C13H19]+;185.1314:[C14H19-2H]+;187.1476:[C14H20-H]+;189.1648:[C14H20]+H+;193.1222:[C12H19O2-2H]+;195.1384:[C12H19O2]+;199.1472:[C15H21-2H]+;211.1456:[C12H19O3]+;213.1642:[C16H23-2H]+;246.1567:[C16H24O2-2H]+;271.1695:[C18H25O2-2H]+;285.185:[C19H27O2-2H]+;293.1862:[C17H24O4]+H+;312.2042:[C21H30O2-2H]+;317.2258:[C20H30O3-H]+;318.2306:[C20H30O3]+;335.236:[C20H30O4]+H+;336.2381:[C20H30O4+H]+H+;338.258:[C20H31O4+2H]+H+;354.2513:[C24H36O2-2H]+;355.2617:[C24H36O2-H]+;356.2691:[C24H36O2]+;371.2577:[C24H36O3-H]+;372.2629:[C24H36O3]+ UHFFFAOYSA NNZADRCNRUCYEK 678.5852049637626 81.0703_105.5;91.0537_61.1;93.0701_88.8;95.0855_188.7;96.0881_45.5;105.0695_116.6;107.085_43.3;109.1012_83.3;117.0691_26.6;119.0854_105.5;121.101_32.7;131.0858_138.8;132.09_32.2;133.1015_88.8;135.1178_61.1;145.1012_116.6;146.1032_22.2;147.1172_111.0;158.104_22.8;159.1157_88.8;160.1204_22.8;161.1328_44.4;171.1157_26.6;173.1319_52.2;174.1337_25.5;175.1507_27.2;185.1314_53.3;187.1476_25.5;189.1648_24.4;193.1222_122.1;195.1384_24.4;199.1472_47.2;211.1456_46.6;213.1642_30.0;246.1567_61.1;271.1695_166.5;285.185_28.3;293.1862_40.5;312.2042_23.3;317.2258_105.5;318.2306_31.1;335.236_505.1;336.2381_127.7;338.258_22.8;354.2513_210.9;355.2617_172.1;356.2691_53.3;371.2577_444.0;372.2629_66.6 49 105 873 873_CNP0129553 0.7771965145318915 0.5727991559102107 InChI=1S/C24H36O4/c1-6-22(2)13-10-18-17(15-22)8-9-19-23(3,11-7-12-24(18,19)4)16-28-21(26)14-20(25)27-5/h6,19H,1,7-16H2,2-5H3 796.0;1256.0;1056.0;1244.0;1044.0;796.0;696.0;1044.0;1044.0;1044.0;1244.0;796.0;696.0;1244.0;1144.0;796.0;696.0;1592.0;1492.0;796.0;1539.0;1244.0;1144.0;1044.0;1256.0;1244.0;1044.0;1044.0;1044.0;1244.0;796.0;696.0;1244.0;1044.0;1244.0;1256.0;1256.0;1244.0;1244.0;1144.0;1244.0;1244.0;696.0;896.0;1256.0;1439.0;696.0;796.0;1686.0;1586.0;1486.0;843.0;743.0 2 81.0703:[C](=[C])C([C])([C])[C];83.0481:[C]([C])[C]([C])[C][O];85.065:[C]([C])[C]([C])[C][O];91.0537:[C]1[C][C]=[C][C][C]1[C];93.0701:[C]1[C][C]=[C][C][C]1[C];95.0855:[C](=[C])C([C])([C][C])[C];96.0881:[C](=[C])C([C])([C][C])[C];105.0695:[C](=[C])[C]1[C][C][C]=[C][C]1;107.085:[C]1[C][C]=C([C])[C][C]1[C];109.1012:[C]1[C][C][C]([C])[C][C]1[C];117.0691:[C](=[C])[C]1[C][C][C]=C([C])[C]1;119.0854:[C](=[C])C1([C])[C][C][C]=[C][C]1;121.101:[C](=[C])C1([C])[C][C][C]=[C][C]1;131.0858:[C](=[C])[C]1[C][C][C]=C([C][C])[C]1;132.09:[C](=[C])[C]1[C][C][C]=C([C][C])[C]1;133.1015:[C](=[C])C1([C])[C][C][C]=C([C])[C]1;135.1178:[C](=[C])C1([C])[C][C][C]=C([C])[C]1;145.1012:[C](=[C])C1([C])[C][C]C(=[C][C]1)[C][C];146.1032:[C](=[C])C1([C])[C][C]C(=[C][C]1)[C][C];147.1172:[C](=[C])C1([C])[C][C][C]=C([C][C])[C]1;158.104:[C]([C]C(=O)O[C][C]([C])[C])O[C];159.1157:[C]1[C]C=2[C][C]([C])[C][C]C2[C]([C])[C]1;160.1204:[C]1[C]C=2[C][C]([C])[C][C]C2[C]([C])[C]1;161.1328:[C]1[C]C=2[C][C]([C])[C][C]C2[C]([C])[C]1;165.1261:[C]([C])[C]1C([C])([C][C][C][C]1[C])[C][O];171.1157:[C](=[C])[C]1[C][C]C2=C([C][C][C][C]2[C])[C]1;173.1319:[C](=[C])[C]1[C][C]C2=C([C][C][C][C]2[C])[C]1;174.1337:[C](=[C])[C]1[C][C]C2=C([C][C][C][C]2[C])[C]1;175.1507:[C](=[C])C1([C])[C][C]C(=C([C])[C]1)[C]([C])[C];185.1314:[C](=[C])[C]1[C][C]C2=C([C][C][C]C2([C])[C])[C]1;187.1476:[C](=[C])C1([C])[C][C]C2=C([C][C][C][C]2[C])[C]1;189.1648:[C](=[C])C1([C])[C][C]C2=C([C][C][C][C]2[C])[C]1;193.1222:[C]1[C][C][C]([C])[C]([C])C1([C])[C]OC([C])=O;195.1384:[C]1[C][C][C]([C])[C]([C])C1([C])[C]OC([C])=O;199.1472:[C](=[C])[C]1[C][C]C2=C([C][C][C]C2([C])[C][C])[C]1;203.1431:[C]1[C][C]=C([C])C2([C])[C][C][C]C([C])([C][O])[C]12;211.1456:[C]1[C][C][C]([C])[C]C1([C])[C]OC([C][C]=O)=O;213.1642:[C](=[C])[C]1[C][C]C2=C([C][C][C]C2([C])[C][C][C])[C]1;245.1548:[C]1[C][C]=C([C])C2([C])[C][C][C]C([C])([C]OC([C])=O)[C]12;246.1567:[C]1[C][C]=C([C])C2([C])[C][C][C]C([C])([C]OC([C])=O)[C]12;271.1695:[C](=[C])C1([C])[C][C]C2=C([C][C][C]([C]([C])[C]O[C]=O)[C]2[C])[C]1;285.185:[C](=[C])C1([C])[C][C]C2=C([C][C][C]([C]([C])[C]OC([C])=O)[C]2[C])[C]1;293.1862:[C]1[C][C]=[C]C2([C])[C][C][C]C([C])([C]OC([C]C(=O)O[C])=O)[C]12;312.2042:[C](=[C])[C]1[C][C]C2=C([C][C][C]3C([C])([C][C][C]C23[C])[C]OC([C])=O)[C]1;317.2258:[C](=[C])C1([C])[C][C]C2=C([C][C][C]([C]([C])[C]OC([C][C]=O)=O)[C]2[C])[C]1;318.2306:[C]1[C]C([C])=C([C][C])C2([C])[C][C][C]C([C])([C]OC([C][C]O[C])=O)[C]12;335.236:[C]1[C]C([C])=C([C][C])C2([C])[C][C][C]C([C])([C]OC([C]C(=O)O[C])=O)[C]12;336.2381:[C]1[C]C([C])=C([C][C])C2([C])[C][C][C]C([C])([C]OC([C]C(=O)O[C])=O)[C]12;354.2513:[C](=[C])C1([C])[C][C]C2=C([C][C][C]3C([C])([C][C][C]C23[C])[C]O[C][C][C]O[C])[C]1;355.2617:[C](=[C])C1([C])[C][C]C2=C([C][C][C]3C([C])([C][C][C]C23[C])[C]O[C][C][C]O[C])[C]1;356.2691:[C](=[C])C1([C])[C][C]C2=C([C][C][C]3C([C])([C][C][C]C23[C])[C]O[C][C][C]O[C])[C]1;371.2577:[C](=[C])C1([C])[C][C]C2=C([C][C][C]3C([C])([C][C][C]C23[C])[C]OC([C][C]O[C])=O)[C]1;372.2629:[C](=[C])C1([C])[C][C]C2=C([C][C][C]3C([C])([C][C][C]C23[C])[C]OC([C][C]O[C])=O)[C]1 388.261359632 CNP0281108 C24H36O4 81.0703:[C6H10-H]+;83.0481:[C5H9O-2H]+;85.065:[C5H9O]+;91.0537:[C7H9-2H]+;93.0701:[C7H9]+;95.0855:[C7H12-H]+;96.0881:[C7H12]+;105.0695:[C8H9]+;107.085:[C8H11]+;109.1012:[C8H13]+;117.0691:[C9H11-2H]+;119.0854:[C9H12-H]+;121.101:[C9H12]+H+;131.0858:[C10H13-2H]+;132.09:[C10H13-H]+;133.1015:[C10H14-H]+;135.1178:[C10H14]+H+;145.1012:[C11H15-2H]+;146.1032:[C11H15-H]+;147.1172:[C11H16-H]+;158.104:[C8H12O3+H]+H+;159.1157:[C12H17-2H]+;160.1204:[C12H17-H]+;161.1328:[C12H17]+;165.1261:[C11H19O-2H]+;171.1157:[C13H17-2H]+;173.1319:[C13H17]+;174.1337:[C13H17]+H+;175.1507:[C13H19]+;185.1314:[C14H19-2H]+;187.1476:[C14H20-H]+;189.1648:[C14H20]+H+;193.1222:[C12H19O2-2H]+;195.1384:[C12H19O2]+;199.1472:[C15H21-2H]+;203.1431:[C14H21O-2H]+;211.1456:[C12H16O3+2H]+H+;213.1642:[C16H23-2H]+;245.1548:[C16H23O2-2H]+;246.1567:[C16H23O2-H]+;271.1695:[C18H25O2-2H]+;285.185:[C19H27O2-2H]+;293.1862:[C17H24O4]+H+;312.2042:[C21H30O2-2H]+;317.2258:[C20H26O3+2H]+H+;318.2306:[C20H30O3]+;335.236:[C20H30O4]+H+;336.2381:[C20H30O4+H]+H+;354.2513:[C24H36O2-2H]+;355.2617:[C24H36O2-H]+;356.2691:[C24H36O2]+;371.2577:[C24H36O3-H]+;372.2629:[C24H36O3]+ UHFFFAOYSA ALDRNKFKKDHRPU 676.9703018293651 81.0703_105.5;83.0481_26.1;85.065_34.4;91.0537_61.1;93.0701_88.8;95.0855_188.7;96.0881_45.5;105.0695_116.6;107.085_43.3;109.1012_83.3;117.0691_26.6;119.0854_105.5;121.101_32.7;131.0858_138.8;132.09_32.2;133.1015_88.8;135.1178_61.1;145.1012_116.6;146.1032_22.2;147.1172_111.0;158.104_22.8;159.1157_88.8;160.1204_22.8;161.1328_44.4;165.1261_22.8;171.1157_26.6;173.1319_52.2;174.1337_25.5;175.1507_27.2;185.1314_53.3;187.1476_25.5;189.1648_24.4;193.1222_122.1;195.1384_24.4;199.1472_47.2;203.1431_27.8;211.1456_46.6;213.1642_30.0;245.1548_188.7;246.1567_61.1;271.1695_166.5;285.185_28.3;293.1862_40.5;312.2042_23.3;317.2258_105.5;318.2306_31.1;335.236_505.1;336.2381_127.7;354.2513_210.9;355.2617_172.1;356.2691_53.3;371.2577_444.0;372.2629_66.6 53 105 873 873_CNP0281108 0.7766871419121115 0.5724984011096168 InChI=1S/C24H36O4/c1-13(2)10-18(27-16(5)25)11-15(4)19-12-21(28-17(6)26)24(7)20-9-8-14(3)22(20)23(19)24/h10,14,18-23H,4,8-9,11-12H2,1-3,5-7H3 796.0;808.0;708.0;896.0;1492.0;1392.0;1392.0;1244.0;808.0;1291.0;708.0;1256.0;796.0;808.0;708.0;1244.0;1256.0;1044.0;1244.0;1256.0;1244.0;908.0;808.0;1056.0;1244.0;1144.0;1044.0;808.0;808.0;708.0;796.0;696.0;808.0;1291.0;796.0;448.0;1256.0;1172.0;1144.0;908.0;1056.0;1056.0;448.0;1492.0;1686.0;1586.0;1486.0;843.0;743.0 2 81.0703:[C]1[C][C]([C])[C][C]1;83.0481:C([C])([C])=[C][C][O];85.065:C([C])([C])=[C][C][O];89.0595:C([C])(=O)O[C][C];93.0701:[C]([C])[C]1[C][C]([C])[C]1;95.0855:[C]([C])([C])[C]([C][C])[C];96.0881:[C]([C])([C])[C]([C][C])[C];105.0695:[C]1[C][C][C]2[C]1[C]([C])[C]2;107.085:C([C])([C])=[C][C][C][C]=[C];109.0653:C([C])([C])=[C][C]O[C][C];109.1012:C([C])([C])=[C][C][C][C]=[C];119.0854:C([C])([C])=[C][C][C]C(=[C])[C];121.101:[C]1[C][C]([C])[C]2[C]1[C]([C])[C]2;123.0805:C([C])([C])=[C][C]([C][C]=[C])[O];125.0959:C([C])([C])=[C][C]([C][C]=[C])[O];133.1015:[C]1[C][C]([C])[C]2[C]1[C]([C])[C]2[C];135.0804:C([C])([C])=[C][C]([C]C(=[C])[C])[O];135.1178:[C]1[C][C]([C])[C]2[C]1[C]([C])[C]2[C];147.1172:[C]1[C][C]([C])[C]2[C]1[C]([C])[C]2[C][C];149.0953:[C]1[C][C]([C])[C]2[C]1C([C])([C][O])[C]2;159.1157:[C]1[C][C]([C])[C]2[C]1[C]([C])[C]2[C][C]=[C];160.1204:[C]1[C][C]([C])[C]2[C]1C3([C])[C][C][C][C]23;161.1328:[C]1[C][C]([C])[C]2[C]1C3([C])[C][C][C][C]23;165.1261:[C]1[C][C]([C])[C]2[C]1C([C])([C]([C])[O])[C]2;173.1319:[C]1[C][C]([C])[C]2[C]1[C]([C])[C]2[C]([C])[C]=[C];174.1337:[C]1[C][C]([C])[C]2[C]1[C]([C])[C]2[C]([C])[C]=[C];175.1507:[C]1[C][C]([C])[C]2[C]1[C]([C])[C]2[C]([C])[C]=[C];177.1283:[C]1[C][C]([C])[C]2[C]1C3([C])[C]([C][C][C]23)[O];187.1476:[C]1[C][C]([C])[C]2[C]1C3([C])[C][C][C]([C]=[C])[C]23;189.1648:[C]1[C][C]([C])[C]2[C]1C3([C])[C][C][C]([C]=[C])[C]23;193.1222:[C]1[C][C]([C])[C]2[C]1C([C])([C]OC([C])=O)[C]2;195.1384:[C]1[C][C]([C])[C]2[C]1C([C])([C]OC([C])=O)[C]2;203.1431:[C]1[C][C]([C])[C]2[C]1C3([C])[C]([C][C]([C]=[C])[C]23)[O];229.1612:[C]1[C][C]([C])[C]2[C]1C3([C])[C]([C][C]([C]=[C])[C]23)O[C][C];245.1548:[C]1[C][C][C]2[C]1C3([C])[C]([C][C](C(=[C])[C])[C]23)OC([C])=O;246.1567:[C]1[C][C]([C])[C]2[C]1C3([C])[C]([C][C]([C]=[C])[C]23)OC([C])=O;271.1695:C([C])([C])=[C][C][C]C(=[C])[C]1[C][C](C2([C])[C][C][C]12)OC([C])=O;285.185:[C]1[C][C]([C])[C]2[C]1C3([C])[C]([C][C](C(=[C])[C][C][C])[C]23)OC([C])=O;293.1862:[C]([C])=[C][C]([C]C(=[C])[C]1[C][C]([C]([C])[C]1)OC([C])=O)OC([C])=O;312.2042:[C]1[C][C]([C])[C]2[C]1C3([C])[C]([C][C](C(=[C])[C][C][C]=[C][C])[C]23)OC([C])=O;317.2258:C([C])([C])=[C][C]([C]C(=[C])[C]1[C][C](C2([C])[C][C]([C][C])[C]12)OC([C])=O)[O];318.2306:C([C])([C])=[C][C]([C]C(=[C])[C]1[C][C](C2([C])[C][C]([C][C])[C]12)OC([C])=O)[O];335.236:[C]1[C][C]([C])[C]2[C]1C3([C])[C]([C][C](C(=[C])[C][C]OC([C])=O)[C]23)OC([C])=O;336.2381:C([C])([C])=[C][C]([C]C(=[C])[C]([C][C]OC([C])=O)[C][C][C]([C])[C])OC([C])=O;354.2513:[C]1[C][C]([C])[C]2[C]1C3([C])[C]([C][C](C(=[C])[C][C]([C]=C([C])[C])O[C][C])[C]23)O[C][C];355.2617:[C]1[C][C]([C])[C]2[C]1C3([C])[C]([C][C](C(=[C])[C][C]([C]=C([C])[C])O[C][C])[C]23)O[C][C];356.2691:[C]1[C][C]([C])[C]2[C]1C3([C])[C]([C][C](C(=[C])[C][C]([C]=C([C])[C])O[C][C])[C]23)O[C][C];371.2577:[C]1[C][C]([C])[C]2[C]1C3([C])[C]([C][C](C(=[C])[C][C]([C]=C([C])[C])O[C][C])[C]23)OC([C])=O;372.2629:[C]1[C][C]([C])[C]2[C]1C3([C])[C]([C][C](C(=[C])[C][C]([C]=C([C])[C])O[C][C])[C]23)OC([C])=O 388.261359632 CNP0413501 C24H36O4 81.0703:[C6H10-H]+;83.0481:[C5H8O-H]+;85.065:[C5H8O]+H+;89.0595:[C4H6O2+2H]+H+;93.0701:[C7H10-H]+;95.0855:[C7H11]+;96.0881:[C7H11]+H+;105.0695:[C8H11-2H]+;107.085:[C8H12-H]+;109.0653:[C7H11O-2H]+;109.1012:[C8H12]+H+;119.0854:[C9H13-2H]+;121.101:[C9H14-H]+;123.0805:[C8H12O-H]+;125.0959:[C8H12O]+H+;133.1015:[C10H15-2H]+;135.0804:[C9H13O-2H]+;135.1178:[C10H15]+;147.1172:[C11H17-2H]+;149.0953:[C10H15O-2H]+;159.1157:[C12H17-2H]+;160.1204:[C12H18-2H]+;161.1328:[C12H18-H]+;165.1261:[C11H17O]+;173.1319:[C13H19-2H]+;174.1337:[C13H19-H]+;175.1507:[C13H19]+;177.1283:[C12H18O-H]+;187.1476:[C14H20-H]+;189.1648:[C14H20]+H+;193.1222:[C12H18O2-H]+;195.1384:[C12H18O2]+H+;203.1431:[C14H20O-H]+;229.1612:[C16H23O-2H]+;245.1548:[C16H22O2-H]+;246.1567:[C16H23O2-H]+;271.1695:[C18H25O2-2H]+;285.185:[C19H27O2-2H]+;293.1862:[C17H23O4+H]+H+;312.2042:[C21H30O2-2H]+;317.2258:[C20H29O3]+;318.2306:[C20H29O3]+H+;335.236:[C20H29O4+H]+H+;336.2381:[C20H30O4+H]+H+;354.2513:[C24H36O2-2H]+;355.2617:[C24H36O2-H]+;356.2691:[C24H36O2]+;371.2577:[C24H36O3-H]+;372.2629:[C24H36O3]+ UHFFFAOYSA XJSUFPRPSVYSPS 676.6148507676205 81.0703_105.5;83.0481_26.1;85.065_34.4;89.0595_28.9;93.0701_88.8;95.0855_188.7;96.0881_45.5;105.0695_116.6;107.085_43.3;109.0653_34.4;109.1012_83.3;119.0854_105.5;121.101_32.7;123.0805_46.6;125.0959_47.7;133.1015_88.8;135.0804_25.5;135.1178_61.1;147.1172_111.0;149.0953_48.3;159.1157_88.8;160.1204_22.8;161.1328_44.4;165.1261_22.8;173.1319_52.2;174.1337_25.5;175.1507_27.2;177.1283_36.6;187.1476_25.5;189.1648_24.4;193.1222_122.1;195.1384_24.4;203.1431_27.8;229.1612_28.9;245.1548_188.7;246.1567_61.1;271.1695_166.5;285.185_28.3;293.1862_40.5;312.2042_23.3;317.2258_105.5;318.2306_31.1;335.236_505.1;336.2381_127.7;354.2513_210.9;355.2617_172.1;356.2691_53.3;371.2577_444.0;372.2629_66.6 49 105 873 873_CNP0413501 0.7757428732391529 0.5698879491534731 InChI=1S/C24H36O4/c1-5-16(3)24(26)28-21-14-15(2)13-18-10-9-17(4)20(23(18)21)12-11-19-7-6-8-22(25)27-19/h6,8-10,15-21,23H,5,7,11-14H2,1-4H3 1044.0;1056.0;360.0;908.0;1244.0;1044.0;1068.0;1044.0;1044.0;1244.0;1044.0;1068.0;1144.0;1244.0;1516.0;1044.0;1416.0;1320.0;1244.0;1256.0;1044.0;1244.0;1516.0;908.0;1880.0;808.0;1056.0;908.0;1516.0;808.0;808.0;808.0;696.0;796.0;1516.0;1416.0;1516.0;1244.0;1044.0;896.0;1244.0;808.0;1256.0;1144.0;1168.0;1156.0;696.0;796.0;1856.0;1663.0;1563.0;1463.0;820.0;720.0 2 81.0703:[C]=[C][C]([C])[C][C];83.0481:[C]([C]=[C])[C]([C])[O];85.065:[C]([C])[C]([C])[C]=O;89.0595:[C]([C])([C])C(=O)[O];91.0537:[C]1=[C][C]([C])[C][C][C]1;93.0701:[C]1=[C][C]([C])[C][C][C]1;95.0496:[C]([C]=[C][C]=O)[C][C];95.0855:[C]=[C][C]([C])[C][C][C];96.0881:[C]=[C][C]([C])[C][C][C];105.0695:[C]1=[C][C]([C])[C]([C])[C][C]1;107.085:[C]1=[C][C]([C])[C]([C])[C][C]1;109.0653:[C]([C]=[C][C]=O)[C][C][C];109.1012:[C]1=[C][C]([C])[C]([C])[C][C]1;119.0854:[C]1=[C][C]([C])[C]([C])[C][C]1[C];121.0637:[C]([C]=[C][C]=O)[C][C][C][C];121.101:[C]1=[C][C]([C])[C]([C])[C][C]1[C];123.0805:[C]([C]=[C][C]=O)[C][C][C][C];125.0959:[C]1([C])[C][C]([C])[C][C]([C]1)[O];133.1015:[C]1=[C][C]([C])[C]([C][C])[C][C]1[C];135.0804:[C](=[C])[C]1[C][C]([C])[C][C]([C]1)[O];135.1178:[C]1=[C][C]([C])[C]([C][C])[C][C]1[C];147.1172:[C]1=[C][C]([C])[C]([C])[C][C]1[C][C][C];149.0953:[C]([C]=[C][C]=O)[C][C][C][C][C][C];160.1204:[C]1=[C][C]([C])[C][C]2[C]1[C][C]([C])[C][C]2;161.0945:[C]([C]=[C][C]=O)[C][C][C][C][C]([C])[C];161.1328:[C]1=[C][C]([C])[C][C]2[C]1[C][C]([C])[C][C]2;165.1261:[C](=[C][C][C])[C]1[C][C]([C])[C][C]([C]1)[O];174.1337:[C]1=[C][C]([C])[C]([C])[C]2[C]1[C][C]([C])[C][C]2;175.1124:[C]([C]=[C][C]=O)[C][C][C][C][C]([C])[C]=[C];175.1507:[C]1=[C][C]([C])[C]([C])[C]2[C]1[C][C]([C])[C][C]2;177.1283:[C]1=[C][C]([C])[C][C]2[C]1[C][C]([C])[C][C]2[O];189.1648:[C]1=[C][C]([C])[C]([C][C])[C]2[C]1[C][C]([C])[C][C]2;193.1222:[C]1[C]=[C]C(=O)O[C]1[C][C][C][C]([C])[C]=[C];195.1384:[C]([C])[C]([C])C(=O)O[C]1[C][C]([C])[C][C][C]1;201.1263:[C]([C]=[C][C]=O)[C][C][C][C]1[C]([C])[C]=[C][C][C]1;203.1431:[C]([C]=[C][C]=O)[C][C][C][C]1[C]([C])[C]=[C][C][C]1;215.1438:[C]([C]=[C][C]=O)[C][C][C][C]1[C]([C])[C]=[C][C]([C])[C]1;243.1374:[C]1[C]=[C]C(=O)O[C]1[C][C][C]2[C]([C])[C]=[C][C]([C][C])[C]2;245.1548:[C]1[C]=[C]C(=O)O[C]1[C][C][C]2[C]([C])[C]=[C][C]([C][C])[C]2;246.1567:[C]1=[C][C]([C])[C][C]2[C]1[C][C]([C])[C][C]2OC([C]([C])[C])=O;257.1534:[C]1[C]=[C]C(=O)O[C]1[C][C][C]2[C]([C])[C]=[C][C]([C][C][C])[C]2;271.1695:[C]1[C]=[C]C(=O)O[C]1[C][C][C]2[C]([C])[C]=[C][C]3[C][C][C][C][C]32;285.185:[C]([C]=[C])[C][C][C][C]1[C]([C])[C]=[C][C]2[C][C]([C])[C][C]([C]21)O[C]=O;293.1862:[C]1=[C][C]([C])[C]([C][C][C]O[C]=O)[C]2[C]1[C][C]([C])[C][C]2O[C]=O;317.2258:[C]([C]=[C][C]=O)[C][C][C][C]1[C]([C])[C]=[C][C]2[C][C]([C])[C][C]([C]21)O[C]=O;318.2306:[C]1=[C][C]([C])[C]([C][C][C]([C])[O])[C]2[C]1[C][C]([C])[C][C]2OC([C]([C])[C])=O;335.236:[C]([C])[C]([C])C(=O)O[C]1[C][C]([C])[C][C][C]1[C][C][C][C]2[C][C]=[C]C(=O)O2;336.2381:[C]([C])[C]([C])C(=O)O[C]1[C][C]([C])[C][C][C]1[C][C][C][C]2[C][C]=[C]C(=O)O2;338.258:[C]([C])[C]([C])C(=O)O[C]1[C][C]([C])[C][C]([C])[C]1[C]([C][C][C]O[C]=O)[C][C];354.2513:[C]([C])[C]([C])C(=O)O[C]1[C][C]([C])[C][C]2[C]=[C][C]([C])[C]([C][C][C][C][C]=[C][C])[C]21;355.2617:[C]([C])[C]([C])C(=O)O[C]1[C][C]([C])[C][C]2[C]=[C][C]([C])[C]([C][C][C][C][C]=[C][C])[C]21;356.2691:[C]([C])[C]([C])C(=O)O[C]1[C][C]([C])[C][C]2[C]=[C][C]([C])[C]([C][C][C][C][C]=[C][C])[C]21;371.2577:[C]([C])[C]([C])C(=O)O[C]1[C][C]([C])[C][C]2[C]=[C][C]([C])[C]([C][C][C][C][C]=[C][C]=O)[C]21;372.2629:[C]([C])[C]([C])C(=O)O[C]1[C][C]([C])[C][C]2[C]=[C][C]([C])[C]([C][C][C][C][C]=[C][C]=O)[C]21 388.261359632 CNP0148661 C24H36O4 81.0703:[C6H9]+;83.0481:[C5H7O]+;85.065:[C5H9O]+;89.0595:[C4H6O2+2H]+H+;91.0537:[C7H9-2H]+;93.0701:[C7H9]+;95.0496:[C6H7O]+;95.0855:[C7H11]+;96.0881:[C7H11]+H+;105.0695:[C8H11-2H]+;107.085:[C8H11]+;109.0653:[C7H9O]+;109.1012:[C8H11+H]+H+;119.0854:[C9H13-2H]+;121.0637:[C8H10O-H]+;121.101:[C9H13]+;123.0805:[C8H10O]+H+;125.0959:[C8H12O]+H+;133.1015:[C10H15-2H]+;135.0804:[C9H13O-2H]+;135.1178:[C10H15]+;147.1172:[C11H17-2H]+;149.0953:[C10H14O-H]+;160.1204:[C12H18-2H]+;161.0945:[C11H15O-2H]+;161.1328:[C12H18-H]+;165.1261:[C11H17O]+;174.1337:[C13H20-2H]+;175.1124:[C12H16O-H]+;175.1507:[C13H20-H]+;177.1283:[C12H18O-H]+;189.1648:[C14H22-H]+;193.1222:[C12H16O2]+H+;195.1384:[C12H20O2-H]+;201.1263:[C14H18O-H]+;203.1431:[C14H18O]+H+;215.1438:[C15H20O-H]+;243.1374:[C16H21O2-2H]+;245.1548:[C16H21O2]+;246.1567:[C16H24O2-2H]+;257.1534:[C17H23O2-2H]+;271.1695:[C18H24O2-H]+;285.185:[C19H27O2-2H]+;293.1862:[C17H23O4+H]+H+;317.2258:[C20H27O3+H]+H+;318.2306:[C20H31O3-H]+;335.236:[C20H30O4]+H+;336.2381:[C20H30O4+H]+H+;338.258:[C20H31O4+2H]+H+;354.2513:[C24H36O2-2H]+;355.2617:[C24H36O2-H]+;356.2691:[C24H36O2]+;371.2577:[C24H36O3-H]+;372.2629:[C24H36O3]+ UHFFFAOYSA VAIKQMPTJSLADN 673.5296533988264 81.0703_105.5;83.0481_26.1;85.065_34.4;89.0595_28.9;91.0537_61.1;93.0701_88.8;95.0496_27.8;95.0855_188.7;96.0881_45.5;105.0695_116.6;107.085_43.3;109.0653_34.4;109.1012_83.3;119.0854_105.5;121.0637_27.8;121.101_32.7;123.0805_46.6;125.0959_47.7;133.1015_88.8;135.0804_25.5;135.1178_61.1;147.1172_111.0;149.0953_48.3;160.1204_22.8;161.0945_26.6;161.1328_44.4;165.1261_22.8;174.1337_25.5;175.1124_53.3;175.1507_27.2;177.1283_36.6;189.1648_24.4;193.1222_122.1;195.1384_24.4;201.1263_38.3;203.1431_27.8;215.1438_23.9;243.1374_36.6;245.1548_188.7;246.1567_61.1;257.1534_25.0;271.1695_166.5;285.185_28.3;293.1862_40.5;317.2258_105.5;318.2306_31.1;335.236_505.1;336.2381_127.7;338.258_22.8;354.2513_210.9;355.2617_172.1;356.2691_53.3;371.2577_444.0;372.2629_66.6 54 105 873 873_CNP0148661 0.7769082322042659 0.5675980861599788 InChI=1S/C24H36O4/c1-15-11-17-18(28-21(26)13-20(25)27-5)12-19-22(2,3)8-6-9-23(19,4)24(17)10-7-16(15)14-24/h16-19H,1,6-14H2,2-5H3 1392.0;1392.0;1392.0;1392.0;1408.0;1244.0;1044.0;796.0;696.0;1256.0;1156.0;1056.0;1156.0;1256.0;1156.0;1256.0;1056.0;1056.0;1592.0;1492.0;1392.0;1256.0;1392.0;1156.0;1492.0;1392.0;1392.0;1256.0;1056.0;1156.0;1144.0;1044.0;1256.0;1256.0;1056.0;1256.0;1256.0;1256.0;1244.0;1044.0;1044.0;1244.0;1244.0;1244.0;1392.0;896.0;1056.0;1156.0;1144.0;1244.0;1686.0;1586.0;1486.0;843.0;743.0 2 81.0703:C(=[C])([C])[C]([C])[C];93.0701:[C]1[C][C]([C][C]1)[C]=[C];95.0855:[C][C][C]([C])C(=[C])[C];96.0881:[C][C][C]([C])C(=[C])[C];105.0695:[C]1[C][C]2[C][C]1[C][C][C]2;107.085:[C]1[C][C][C]([C])[C][C]1[C];109.1012:[C]1[C][C][C]([C])[C][C]1[C];119.0854:[C]1[C][C]2[C][C]1[C][C]C2=[C];121.101:[C]1[C][C]2[C][C]1[C][C]C2=[C];131.0858:[C]1[C][C]2[C][C]1[C]([C]C2=[C])[C];132.09:[C]1[C][C]2[C][C]1[C]([C]C2=[C])[C];133.1015:[C]1[C][C]2[C][C]1[C]([C]C2=[C])[C];135.1178:[C]1[C][C]2[C][C]1[C]([C]C2=[C])[C];145.1012:[C]1[C][C]2[C][C]1[C]([C]C2=[C])[C][C];146.1032:[C]1[C][C]2[C][C]1[C]([C]C2=[C])[C][C];147.0794:[C]1[C][C]2[C][C]1[C]([C]C2=[C])[C][O];147.1172:[C]1[C][C]2[C][C]1[C]([C]C2=[C])[C][C];149.0953:[C]1[C][C]2[C][C]1[C]([C]C2=[C])[C][O];158.104:[C]1[C][C]2[C]C1([C][C]C2=[C])[C]([C])[C];159.1157:[C]1[C][C]2[C]C1([C][C]C2=[C])[C]([C])[C];160.1204:[C]1[C][C]2[C]C1([C][C]C2=[C])[C]([C])[C];161.0945:[C]1[C][C]2[C][C]1[C]([C]C2=[C])[C]([C])[O];161.1328:[C]1[C][C]2[C]C1([C][C]C2=[C])[C]([C])[C];165.1261:[C]1[C][C]2[C][C]1[C]([C]C2=[C])[C]([C])[O];173.1319:[C]1[C][C]2[C]C1([C][C]C2=[C])[C]([C])[C][C];174.1337:[C]1[C][C]2[C]C1([C][C]C2=[C])[C]([C])[C][C];175.1507:[C]([C])[C]([C])C1([C])[C][C]([C])C(=[C])[C][C]1;185.1314:[C]1[C][C]2[C]C13[C]([C]C2=[C])[C][C][C][C]3[C];187.1476:[C]1[C][C]2[C]C13[C]([C]C2=[C])[C][C][C][C]3[C];189.1648:[C]1[C][C]2[C]C13[C]([C]C2=[C])[C][C][C][C]3[C];193.1222:[C]1[C][C]2[C][C]1[C]([C]C2=[C])[C]OC([C])=O;195.1384:[C]1[C][C][C]([C])[C]([C][C]O[C]=O)C1([C])[C];199.1472:[C]1[C][C]2[C]C13[C]([C]C2=[C])[C][C][C]C3([C])[C];201.1263:[C]1[C][C]2[C]C13[C]([C]C2=[C])[C]([C][C][C]3[C])[O];203.1431:[C]1[C][C]2[C]C13[C]([C]C2=[C])[C]([C][C][C]3[C])[O];213.1642:[C]([C])C1([C])[C][C][C][C]2[C]C(=[C])[C]3[C][C]C21[C]3;215.1438:[C]1[C][C]2[C]C13[C]([C]C2=[C])[C]([C][C]C3([C])[C])[O];229.1612:[C]([C])C1([C])[C][C][C]([C]2[C]C(=[C])[C]3[C][C]C21[C]3)[O];243.1374:[C]1[C][C]2[C]C13[C]([C]C2=[C])[C]([C][C][C]3[C])OC([C])=O;245.1548:[C]1[C][C]2[C]C13[C]([C]C2=[C])[C]([C][C][C]3[C])OC([C])=O;246.1567:[C]1[C][C]2[C]C13[C]([C]C2=[C])[C]([C][C][C]3[C])OC([C])=O;257.1534:[C]([C])C1([C])[C][C][C]([C]2[C]C(=[C])[C]3[C][C]C21[C]3)O[C]=O;271.1695:[C][C][C]C1([C])[C][C][C]([C]2[C]C(=[C])[C]3[C][C]C21[C]3)O[C]=O;285.185:[C][C][C]C1([C])[C][C][C]([C]2[C]C(=[C])[C]3[C][C]C21[C]3)OC([C])=O;293.1862:[C]([C])C1([C])[C]([C][C]([C][C]1)OC([C]C(=O)O[C])=O)C([C])([C])[C];312.2042:[C]1[C][C]C2([C])[C]([C][C]([C]3[C]C(=[C])[C]4[C][C]C32[C]4)OC([C])=O)[C]1[C];317.2258:[C]1[C][C]C2([C])[C]([C][C]([C]C32[C][C][C][C]3)OC([C][C]=O)=O)C1([C])[C];318.2306:[C]1[C][C]C2([C])[C]([C][C]([C]C32[C][C][C][C]3)OC([C][C]=O)=O)C1([C])[C];335.236:[C]1[C][C]C2([C])[C]([C][C]([C]C32[C][C][C][C]3)OC([C]C(=O)O[C])=O)[C]1[C];336.2381:[C]1[C][C]C2([C])[C]([C][C]([C]C32[C][C][C][C]3)OC([C]C(=O)O[C])=O)[C]1[C];354.2513:[C]1[C][C]C2([C])[C]([C][C]([C]3[C]C(=[C])[C]4[C][C]C32[C]4)O[C][C][C]O[C])C1([C])[C];355.2617:[C]1[C][C]C2([C])[C]([C][C]([C]3[C]C(=[C])[C]4[C][C]C32[C]4)O[C][C][C]O[C])C1([C])[C];356.2691:[C]1[C][C]C2([C])[C]([C][C]([C]3[C]C(=[C])[C]4[C][C]C32[C]4)O[C][C][C]O[C])C1([C])[C];371.2577:[C]1[C][C]C2([C])[C]([C][C]([C]3[C]C(=[C])[C]4[C][C]C32[C]4)OC([C][C]O[C])=O)C1([C])[C];372.2629:[C]1[C][C]C2([C])[C]([C][C]([C]3[C]C(=[C])[C]4[C][C]C32[C]4)OC([C][C]O[C])=O)C1([C])[C] 388.261359632 CNP0354416 C24H36O4 81.0703:[C6H9]+;93.0701:[C7H9]+;95.0855:[C7H11]+;96.0881:[C7H11]+H+;105.0695:[C8H10-H]+;107.085:[C8H13-2H]+;109.1012:[C8H13]+;119.0854:[C9H12-H]+;121.101:[C9H12]+H+;131.0858:[C10H13-2H]+;132.09:[C10H13-H]+;133.1015:[C10H13]+;135.1178:[C10H13+H]+H+;145.1012:[C11H15-2H]+;146.1032:[C11H15-H]+;147.0794:[C10H13O-2H]+;147.1172:[C11H15]+;149.0953:[C10H13O]+;158.104:[C12H16-2H]+;159.1157:[C12H16-H]+;160.1204:[C12H16]+;161.0945:[C11H15O-2H]+;161.1328:[C12H17]+;165.1261:[C11H15O+H]+H+;173.1319:[C13H18-H]+;174.1337:[C13H18]+;175.1507:[C13H19]+;185.1314:[C14H19-2H]+;187.1476:[C14H19]+;189.1648:[C14H19+H]+H+;193.1222:[C12H15O2+H]+H+;195.1384:[C12H19O2]+;199.1472:[C15H21-2H]+;201.1263:[C14H19O-2H]+;203.1431:[C14H19O]+;213.1642:[C16H23-2H]+;215.1438:[C15H21O-2H]+;229.1612:[C16H23O-2H]+;243.1374:[C16H21O2-2H]+;245.1548:[C16H21O2]+;246.1567:[C16H21O2]+H+;257.1534:[C17H23O2-2H]+;271.1695:[C18H25O2-2H]+;285.185:[C19H27O2-2H]+;293.1862:[C17H25O4]+;312.2042:[C21H30O2-2H]+;317.2258:[C20H28O3]+H+;318.2306:[C20H28O3+H]+H+;335.236:[C20H29O4+H]+H+;336.2381:[C20H29O4+2H]+H+;354.2513:[C24H36O2-2H]+;355.2617:[C24H36O2-H]+;356.2691:[C24H36O2]+;371.2577:[C24H36O3-H]+;372.2629:[C24H36O3]+ UHFFFAOYSA SKPFMEIKMTZMSG 670.8233483600377 81.0703_105.5;93.0701_88.8;95.0855_188.7;96.0881_45.5;105.0695_116.6;107.085_43.3;109.1012_83.3;119.0854_105.5;121.101_32.7;131.0858_138.8;132.09_32.2;133.1015_88.8;135.1178_61.1;145.1012_116.6;146.1032_22.2;147.0794_72.2;147.1172_111.0;149.0953_48.3;158.104_22.8;159.1157_88.8;160.1204_22.8;161.0945_26.6;161.1328_44.4;165.1261_22.8;173.1319_52.2;174.1337_25.5;175.1507_27.2;185.1314_53.3;187.1476_25.5;189.1648_24.4;193.1222_122.1;195.1384_24.4;199.1472_47.2;201.1263_38.3;203.1431_27.8;213.1642_30.0;215.1438_23.9;229.1612_28.9;243.1374_36.6;245.1548_188.7;246.1567_61.1;257.1534_25.0;271.1695_166.5;285.185_28.3;293.1862_40.5;312.2042_23.3;317.2258_105.5;318.2306_31.1;335.236_505.1;336.2381_127.7;354.2513_210.9;355.2617_172.1;356.2691_53.3;371.2577_444.0;372.2629_66.6 55 105 873 873_CNP0354416 0.7928941603406083 0.5637375949083624 InChI=1S/C24H36O4/c1-17-8-7-9-22-23(17,5)13-10-18(2)24(22,6)14-11-21(16-28-20(4)26)12-15-27-19(3)25/h7-8,12,18,22H,1,9-11,13-16H2,2-6H3 1144.0;1056.0;1044.0;1044.0;1144.0;1144.0;796.0;696.0;1144.0;1408.0;1308.0;1244.0;796.0;1244.0;696.0;1244.0;1160.0;1392.0;1244.0;908.0;1144.0;796.0;1056.0;1056.0;696.0;796.0;696.0;1244.0;796.0;1144.0;1044.0;1686.0;1586.0;1486.0;843.0;808.0;743.0;1244.0;1144.0;796.0;796.0;696.0;696.0;796.0;348.0;1244.0;1044.0 2 81.0703:[C](=[C][C][C])[C]=[C];91.0537:[C]1=[C][C][C][C]C1=[C];93.0701:[C](=[C])C(=[C])[C]([C])[C];95.0855:[C](=[C])C(=[C])[C]([C])[C];96.0881:[C][C][C]([C])[C]([C])[C];105.0695:[C]1=[C][C][C][C]([C])C1=[C];107.085:[C]1=[C][C][C][C]([C])C1=[C];109.1012:[C](=[C])C(=[C])[C]([C])[C][C];117.0691:[C]1=[C][C][C][C]([C][C])C1=[C];119.0854:[C]1=[C][C][C]C([C])([C])C1=[C];121.101:[C]1=[C][C][C]C([C])([C])C1=[C];131.0858:[C]1=[C][C][C]([C]([C])C1=[C])[C][C];132.09:[C]1=[C][C][C]([C]([C])C1=[C])[C][C];133.1015:[C]1=[C][C][C]C([C])([C][C])C1=[C];135.1178:[C]1=[C][C][C]C([C])([C][C])C1=[C];145.1012:[C]1=[C][C][C]([C]([C])C1=[C])[C]([C])[C];146.1032:[C]1=[C][C][C]([C]([C])C1=[C])[C]([C])[C];147.1172:[C]1=[C][C][C]([C]([C])C1=[C])[C]([C])[C];158.104:[C][C]C(=[C][C][O])[C]OC([C])=O;159.1157:[C]1=[C][C][C]([C]([C])C1=[C])[C]([C])[C][C];160.1204:[C]1=[C][C][C]([C]([C])C1=[C])[C]([C])[C][C];161.1328:[C]1=[C][C][C]C([C])([C][C][C][C])C1=[C];173.1319:[C]1=[C][C][C]2C([C])([C][C][C][C]2[C])C1=[C];174.1337:[C]1=[C][C][C]2C([C])([C][C][C][C]2[C])C1=[C];175.1507:[C]1=[C][C][C]2C([C])([C][C][C][C]2[C])C1=[C];187.1476:[C]1=[C][C][C]2C([C])([C][C][C]C2([C])[C])C1=[C];189.1648:[C]1=[C][C][C]2C([C])([C][C][C]([C])[C]2[C])C1=[C];193.1222:[C]([C]C(=[C])[C]OC([C])=O)[C]([C])[C]([C])[C];195.1384:[C]([C]C(=[C])[C]OC([C])=O)[C]([C])[C]([C])[C];211.1456:[C]([C]C(=[C][C][O])[C]OC([C])=O)[C]([C])[C][C];245.1548:[C]1=[C][C][C]([C]([C])C1=[C])[C]([C])[C][C][C][C]OC([C])=O;246.1567:[C]1=[C][C][C]([C]([C])C1=[C])[C]([C])[C][C][C][C]OC([C])=O;257.1534:[C]1=[C][C][C]([C]([C])C1=[C])[C]([C])[C][C]C(=[C])[C]OC([C])=O;271.1695:[C]1=[C][C][C](C([C])([C])C1=[C])[C]([C])[C][C]C(=[C])[C]OC([C])=O;285.185:[C]1=[C][C][C]2C([C])([C][C][C]C2([C])[C][C][C][C]OC([C])=O)C1=[C];293.1862:[C]([C]C(=[C][C]OC([C])=O)[C]OC([C])=O)[C]([C])[C][C]([C])[C]=[C];312.2042:[C]1=[C][C][C]2C([C])([C][C][C]C2([C])[C][C]C(=[C][C])[C]OC([C])=O)C1=[C];317.2258:[C]1=[C][C][C]([C]([C])C1=[C])C([C])([C][C]C(=[C][C][O])[C]OC([C])=O)[C][C];318.2306:[C]1=[C][C][C]([C]([C])C1=[C])C([C])([C][C]C(=[C][C][O])[C]OC([C])=O)[C][C];335.236:[C]1[C][C]([C])C([C])([C][C]C(=[C][C]OC([C])=O)[C]OC([C])=O)[C]([C])[C]1[C];336.2381:[C]1[C][C]([C])C([C])([C][C]C(=[C][C]OC([C])=O)[C]OC([C])=O)[C]([C])[C]1[C];338.258:[C]1[C][C]([C])C([C])([C][C]C(=[C][C]OC([C])=O)[C]OC([C])=O)[C]([C])[C]1[C];354.2513:[C]1=[C][C][C]2C([C])([C][C][C]([C])C2([C])[C][C]C(=[C][C]O[C][C])[C]O[C][C])C1=[C];355.2617:[C]1=[C][C][C]2C([C])([C][C][C]([C])C2([C])[C][C]C(=[C][C]O[C][C])[C]O[C][C])C1=[C];356.2691:[C]1=[C][C][C]2C([C])([C][C][C]([C])C2([C])[C][C]C(=[C][C]O[C][C])[C]O[C][C])C1=[C];371.2577:[C]1=[C][C][C]2C([C])([C][C][C]([C])C2([C])[C][C]C(=[C][C]O[C][C])[C]OC([C])=O)C1=[C];372.2629:[C]1=[C][C][C]2C([C])([C][C][C]([C])C2([C])[C][C]C(=[C][C]O[C][C])[C]OC([C])=O)C1=[C] 388.261359632 CNP0175427 C24H36O4 81.0703:[C6H7+H]+H+;91.0537:[C7H7]+;93.0701:[C7H9]+;95.0855:[C7H9+H]+H+;96.0881:[C7H13-H]+;105.0695:[C8H10-H]+;107.085:[C8H10]+H+;109.1012:[C8H11+H]+H+;117.0691:[C9H11-2H]+;119.0854:[C9H12-H]+;121.101:[C9H12]+H+;131.0858:[C10H13-2H]+;132.09:[C10H13-H]+;133.1015:[C10H14-H]+;135.1178:[C10H14]+H+;145.1012:[C11H15-2H]+;146.1032:[C11H15-H]+;147.1172:[C11H15]+;158.104:[C8H12O3+H]+H+;159.1157:[C12H17-2H]+;160.1204:[C12H17-H]+;161.1328:[C12H18-H]+;173.1319:[C13H18-H]+;174.1337:[C13H18]+;175.1507:[C13H18]+H+;187.1476:[C14H20-H]+;189.1648:[C14H21]+;193.1222:[C12H19O2-2H]+;195.1384:[C12H19O2]+;211.1456:[C12H19O3]+;245.1548:[C16H22O2-H]+;246.1567:[C16H22O2]+;257.1534:[C17H23O2-2H]+;271.1695:[C18H25O2-2H]+;285.185:[C19H27O2-2H]+;293.1862:[C17H24O4]+H+;312.2042:[C21H30O2-2H]+;317.2258:[C20H29O3]+;318.2306:[C20H29O3]+H+;335.236:[C20H32O4-H]+;336.2381:[C20H32O4]+;338.258:[C20H32O4+H]+H+;354.2513:[C24H36O2-2H]+;355.2617:[C24H36O2-H]+;356.2691:[C24H36O2]+;371.2577:[C24H36O3-H]+;372.2629:[C24H36O3]+ UHFFFAOYSA UOSHFIFNOGCKFM 666.2607754217737 81.0703_105.5;91.0537_61.1;93.0701_88.8;95.0855_188.7;96.0881_45.5;105.0695_116.6;107.085_43.3;109.1012_83.3;117.0691_26.6;119.0854_105.5;121.101_32.7;131.0858_138.8;132.09_32.2;133.1015_88.8;135.1178_61.1;145.1012_116.6;146.1032_22.2;147.1172_111.0;158.104_22.8;159.1157_88.8;160.1204_22.8;161.1328_44.4;173.1319_52.2;174.1337_25.5;175.1507_27.2;187.1476_25.5;189.1648_24.4;193.1222_122.1;195.1384_24.4;211.1456_46.6;245.1548_188.7;246.1567_61.1;257.1534_25.0;271.1695_166.5;285.185_28.3;293.1862_40.5;312.2042_23.3;317.2258_105.5;318.2306_31.1;335.236_505.1;336.2381_127.7;338.258_22.8;354.2513_210.9;355.2617_172.1;356.2691_53.3;371.2577_444.0;372.2629_66.6 47 105 873 873_CNP0175427 0.7658474887638268 0.5623481855427875 InChI=1S/C24H36O4/c1-4-22(25)27-16-7-9-17-15(14-16)6-8-19-18(17)12-13-24(3)20(19)10-11-21(24)28-23(26)5-2/h14,16-21H,4-13H2,1-3H3 1056.0;1539.0;1439.0;1256.0;1056.0;1056.0;1056.0;1056.0;1256.0;1056.0;1056.0;1056.0;1492.0;1256.0;1392.0;1056.0;1056.0;1256.0;1156.0;1056.0;1539.0;1056.0;1256.0;1156.0;1256.0;1056.0;1056.0;1592.0;1256.0;1156.0;1256.0;1056.0;1056.0;1492.0;1392.0;1256.0;1392.0;1056.0;1420.0;1320.0;1044.0;1144.0;1256.0;1420.0;1256.0;1256.0;1256.0;1244.0;1044.0;1044.0;1244.0;1244.0;808.0;708.0;808.0;1392.0;1392.0;1686.0;1586.0;1486.0;843.0;743.0 2 81.0703:[C]1[C][C][C]([C])[C]1;83.0481:[C]([C])[C]O[C][C];85.065:[C]([C])[C]O[C][C];91.0537:[C]1[C][C][C]=C([C])[C]1;93.0701:[C]1[C][C][C]=C([C])[C]1;95.0496:[C]1[C][C]([C]=[C][C]1)[O];95.0855:[C]1[C][C]C([C])([C])[C]1;96.0881:[C]1[C][C]C([C])([C])[C]1;105.0695:[C][C]C1=[C][C][C][C][C]1;107.085:[C][C]C1=[C][C][C][C][C]1;109.0653:[C]1[C][C]([C]=C([C])[C]1)[O];109.1012:[C]1[C][C]C([C])([C][C])[C]1;119.0854:[C]1[C]C(=[C])[C]([C][C])[C][C]1;121.0637:[C][C]C1=[C][C]([C][C][C]1)[O];121.101:[C]1[C]C(=[C])[C]([C][C])[C][C]1;123.0805:[C][C]C1=[C][C]([C][C][C]1)[O];125.0959:[C]1[C][C]C([C])([C][C])[C]1[O];131.0858:[C]1[C]C2=[C][C][C][C][C]2[C][C]1;132.09:[C]1[C]C2=[C][C][C][C][C]2[C][C]1;133.1015:[C]1[C]C2=[C][C][C][C][C]2[C][C]1;135.0804:[C]([C])[C]O[C]1[C][C][C][C]=[C]1;135.1178:[C]1[C][C]2[C][C][C][C]C2([C])[C]1;145.1012:[C]1[C]C2=[C][C][C][C][C]2[C]([C])[C]1;146.1032:[C]1[C]C2=[C][C][C][C][C]2[C]([C])[C]1;147.0794:[C]1[C]C2=[C][C]([C][C][C]2[C][C]1)[O];147.1172:[C]1[C]C2=[C][C][C][C][C]2[C]([C])[C]1;149.0953:[C]1[C]C2=[C][C]([C][C][C]2[C][C]1)[O];158.104:[C]1[C]C(=[C])[C][C]2[C][C][C]([C])[C][C]12;159.1157:[C]1[C]C2=[C][C][C][C][C]2[C]([C][C])[C]1;160.1204:[C]1[C]C2=[C][C][C][C][C]2[C]([C][C])[C]1;161.0945:[C]1[C]C2=[C][C]([C][C][C]2[C]([C])[C]1)[O];161.1328:[C]1[C]C2=[C][C][C][C][C]2[C]([C][C])[C]1;165.1261:[C]1[C][C]2[C]([C])[C][C][C]C2([C])[C]1[O];173.1319:[C]1[C]C(=[C])[C]([C])[C]2[C][C][C]([C])[C][C]12;174.1337:[C]1[C]C(=[C])[C]([C])[C]2[C][C][C]([C])[C][C]12;175.1124:[C]1[C]C2=[C][C]([C][C][C]2[C]([C][C])[C]1)[O];175.1507:[C]1[C]C(=[C])[C]([C])[C]2[C][C][C]([C])[C][C]12;177.1283:[C]1[C]C2=[C][C]([C][C][C]2[C]([C][C])[C]1)[O];187.1476:[C]1[C][C][C][C]2[C][C]C3([C])[C]([C][C][C]3)[C]12;189.1648:[C]1[C][C][C][C]2[C][C]C3([C])[C]([C][C][C]3)[C]12;193.1222:[C]1[C][C]2[C][C][C][C]C2([C])[C]1OC([C])=O;195.1384:[C]1[C][C]2[C][C][C][C]C2([C])[C]1OC([C])=O;199.1472:[C]1[C]C(=[C])[C][C]2[C][C]C3([C])[C]([C][C][C]3)[C]12;203.1431:[C]1[C][C][C][C]2[C][C]C3([C])[C]([C][C][C]3[O])[C]12;213.1642:[C]1[C]C(=[C])[C]([C])[C]2[C][C]C3([C])[C]([C][C][C]3)[C]12;215.1438:[C]1[C]C(=[C])[C][C]2[C][C]C3([C])[C]([C][C][C]3[O])[C]12;229.1612:[C]1[C]C(=[C])[C]([C])[C]2[C][C]C3([C])[C]([C][C][C]3[O])[C]12;243.1374:[C]1[C]C(=[C])[C][C]2[C][C]C3([C])[C]([C][C][C]3O[C]=O)[C]12;245.1548:[C]1[C]C(=[C])[C][C]2[C][C]C3([C])[C]([C][C][C]3O[C]=O)[C]12;246.1567:[C]1[C]C(=[C])[C][C]2[C][C]C3([C])[C]([C][C][C]3O[C]=O)[C]12;257.1534:[C]1[C]C2=[C][C]([C][C][C]2[C]3[C][C][C]([C])[C][C]13)OC([C])=O;271.1695:[C]1[C]C2=[C][C]([C][C][C]2[C]3[C][C][C]([C])[C]([C])[C]13)OC([C])=O;285.185:[C]1[C]C2=[C][C]([C][C][C]2[C]3[C][C]C4([C])[C]([C][C][C]4)[C]13)O[C]=O;317.2258:[C]1[C]C2=[C][C]([C][C][C]2[C]3[C][C]C4([C])[C]([C][C][C]4[O])[C]13)OC([C])=O;318.2306:[C]1[C]C2=[C][C]([C][C][C]2[C]3[C][C]C4([C])[C]([C][C][C]4[O])[C]13)OC([C])=O;335.236:[C]([C])C(=O)O[C]1[C][C][C](C([C])=[C]1)[C][C][C][C]([C])[C]([C])OC([C][C])=O;336.2381:[C]([C])C(=O)O[C][C][C][C][C]1[C][C]C([C])([C]([C])[C]1)[C]([C])OC([C][C])=O;354.2513:[C]([C])[C]O[C]1[C][C][C]2C([C][C][C]3[C]2[C][C]C4([C])[C]3[C][C][C]4O[C][C][C])=[C]1;355.2617:[C]([C])[C]O[C]1[C][C][C]2C([C][C][C]3[C]2[C][C]C4([C])[C]3[C][C][C]4O[C][C][C])=[C]1;356.2691:[C]([C])[C]O[C]1[C][C][C]2C([C][C][C]3[C]2[C][C]C4([C])[C]3[C][C][C]4O[C][C][C])=[C]1;371.2577:[C]([C])[C]O[C]1[C][C][C]2C([C][C][C]3[C]2[C][C]C4([C])[C]3[C][C][C]4OC([C][C])=O)=[C]1;372.2629:[C]([C])[C]O[C]1[C][C][C]2C([C][C][C]3[C]2[C][C]C4([C])[C]3[C][C][C]4OC([C][C])=O)=[C]1 388.261359632 CNP0074627 C24H36O4 81.0703:[C6H9]+;83.0481:[C5H8O-H]+;85.065:[C5H8O]+H+;91.0537:[C7H9-2H]+;93.0701:[C7H9]+;95.0496:[C6H7O]+;95.0855:[C7H11]+;96.0881:[C7H11]+H+;105.0695:[C8H11-2H]+;107.085:[C8H11]+;109.0653:[C7H9O]+;109.1012:[C8H13]+;119.0854:[C9H12-H]+;121.0637:[C8H11O-2H]+;121.101:[C9H12]+H+;123.0805:[C8H11O]+;125.0959:[C8H13O]+;131.0858:[C10H13-2H]+;132.09:[C10H13-H]+;133.1015:[C10H13]+;135.0804:[C9H12O-H]+;135.1178:[C10H15]+;145.1012:[C11H15-2H]+;146.1032:[C11H15-H]+;147.0794:[C10H13O-2H]+;147.1172:[C11H15]+;149.0953:[C10H13O]+;158.104:[C12H16-2H]+;159.1157:[C12H17-2H]+;160.1204:[C12H17-H]+;161.0945:[C11H15O-2H]+;161.1328:[C12H17]+;165.1261:[C11H17O]+;173.1319:[C13H18-H]+;174.1337:[C13H18]+;175.1124:[C12H17O-2H]+;175.1507:[C13H18]+H+;177.1283:[C12H17O]+;187.1476:[C14H20-H]+;189.1648:[C14H20]+H+;193.1222:[C12H17O2]+;195.1384:[C12H17O2+H]+H+;199.1472:[C15H21-2H]+;203.1431:[C14H20O-H]+;213.1642:[C16H23-2H]+;215.1438:[C15H21O-2H]+;229.1612:[C16H23O-2H]+;243.1374:[C16H21O2-2H]+;245.1548:[C16H21O2]+;246.1567:[C16H21O2]+H+;257.1534:[C17H23O2-2H]+;271.1695:[C18H25O2-2H]+;285.185:[C19H26O2-H]+;317.2258:[C20H28O3]+H+;318.2306:[C20H28O3+H]+H+;335.236:[C20H30O4]+H+;336.2381:[C20H31O4]+H+;354.2513:[C24H36O2-2H]+;355.2617:[C24H36O2-H]+;356.2691:[C24H36O2]+;371.2577:[C24H36O3-H]+;372.2629:[C24H36O3]+ UHFFFAOYSA JFAXVZXNIGIDDA 664.6186834810426 81.0703_105.5;83.0481_26.1;85.065_34.4;91.0537_61.1;93.0701_88.8;95.0496_27.8;95.0855_188.7;96.0881_45.5;105.0695_116.6;107.085_43.3;109.0653_34.4;109.1012_83.3;119.0854_105.5;121.0637_27.8;121.101_32.7;123.0805_46.6;125.0959_47.7;131.0858_138.8;132.09_32.2;133.1015_88.8;135.0804_25.5;135.1178_61.1;145.1012_116.6;146.1032_22.2;147.0794_72.2;147.1172_111.0;149.0953_48.3;158.104_22.8;159.1157_88.8;160.1204_22.8;161.0945_26.6;161.1328_44.4;165.1261_22.8;173.1319_52.2;174.1337_25.5;175.1124_53.3;175.1507_27.2;177.1283_36.6;187.1476_25.5;189.1648_24.4;193.1222_122.1;195.1384_24.4;199.1472_47.2;203.1431_27.8;213.1642_30.0;215.1438_23.9;229.1612_28.9;243.1374_36.6;245.1548_188.7;246.1567_61.1;257.1534_25.0;271.1695_166.5;285.185_28.3;317.2258_105.5;318.2306_31.1;335.236_505.1;336.2381_127.7;354.2513_210.9;355.2617_172.1;356.2691_53.3;371.2577_444.0;372.2629_66.6 62 105 873 873_CNP0074627 0.7768040058270161 0.5580413050229841 InChI=1S/C24H36O4/c1-8-16(2)10-11-20-19(15-27-17(3)25)14-21(28-18(4)26)22-23(5,6)12-9-13-24(20,22)7/h8,10,14,20-22H,1,9,11-13,15H2,2-7H3 348.0;1439.0;1639.0;796.0;696.0;796.0;1408.0;1244.0;1244.0;1044.0;1044.0;896.0;1244.0;1044.0;1244.0;1144.0;1244.0;1244.0;696.0;1256.0;908.0;1156.0;808.0;1056.0;708.0;1420.0;1156.0;612.0;712.0;1256.0;1686.0;1586.0;1056.0;1486.0;843.0;743.0;1903.0;1856.0;1420.0;1592.0;1539.0;1492.0;1439.0;1244.0;696.0;796.0 2 81.0703:[C](=[C])C([C])=[C][C];83.0481:[C]([C])O[C][C]=[C];85.065:[C]([C])O[C][C]=[C];93.0701:[C](=[C])C([C])=[C][C][C];95.0855:[C](=[C])C([C])=[C][C][C];96.0881:[C](=[C])C([C])=[C][C][C];105.0695:[C](=[C])C([C])=[C][C][C][C];107.085:[C]1[C][C][C]([C])[C][C]1[C];109.1012:[C]1[C][C][C]([C])[C][C]1[C];117.0691:[C](=[C])C([C])=[C][C][C][C]=[C];119.0854:[C](=[C])C([C])=[C][C][C][C]=[C];121.101:[C](=[C])C([C])=[C][C][C][C]=[C];131.0858:[C](=[C])C([C])=[C][C][C]C(=[C])[C];132.09:[C](=[C])C([C])=[C][C][C]C(=[C])[C];133.1015:[C](=[C])C([C])=[C][C][C]C(=[C])[C];135.0804:[C](=[C])C([C])=[C][C][C][C][C][O];135.1178:[C](=[C])C([C])=[C][C][C]C(=[C])[C];147.0794:[C](=[C])C([C])=[C][C][C]C(=[C])[C][O];149.0953:[C](=[C])C([C])=[C][C][C]C(=[C])[C][O];161.0945:[C](=[C])C([C])=[C][C][C][C][C]O[C][C];161.1328:[C](=[C])C([C])=[C][C][C][C]([C])[C][C][C];165.1261:[C]1[C][C][C]([C])[C]([C]([C])[O])C1([C])[C];174.1337:[C](=[C])C([C])=[C][C][C]C([C])([C][C][C])[C];175.1124:[C](=[C])C([C])=[C][C][C]C(=[C])[C]O[C][C];175.1507:[C](=[C])C([C])=[C][C][C]C([C])([C][C][C])[C];177.1283:[C](=[C])C([C])=[C][C][C]C(=[C])[C]O[C][C];189.1648:[C]([C]=[C][C])[C]C1([C])[C][C][C]C([C])([C])[C]1;193.1222:[C](=[C])C([C])=[C][C][C]C(=[C])[C]OC([C])=O;195.1384:[C]1[C][C][C]([C])[C]([C]OC([C])=O)C1([C])[C];243.1374:[C](=[C])C([C])=[C][C][C]1[C]=[C][C]([C]C1([C])[C])OC([C])=O;245.1548:[C](=[C])C([C])=[C][C][C]1[C]=[C][C]([C]C1([C])[C])OC([C])=O;246.1567:[C]1[C][C]C2([C])[C]([C])[C]=[C][C]([C]2C1([C])[C])OC([C])=O;257.1534:[C](=[C])C([C])=[C][C][C]1[C]=[C][C]([C]C1([C])[C][C])OC([C])=O;271.1695:[C](=[C])C([C])=[C][C][C]1[C]=[C][C]([C]C1([C])[C][C][C])OC([C])=O;285.185:[C](=[C])C([C])=[C][C][C]1[C]=[C][C]([C](C([C])([C])[C])[C]1[C])OC([C])=O;293.1862:[C]1[C][C]C2([C])[C]C(=[C][C]([C]2C1([C])[C])OC([C])=O)[C]O[C]=O;312.2042:[C](=[C])[C]=[C][C][C]1C(=[C][C]([C]2C([C])([C])[C][C][C]C12[C])OC([C])=O)[C];317.2258:[C]([C]=[C][C])[C]1C(=[C][C]([C]2C([C])([C])[C][C][C]C12[C])OC([C])=O)[C][O];318.2306:[C]([C]=[C][C])[C]1C(=[C][C]([C]2C([C])([C])[C][C][C]C12[C])OC([C])=O)[C][O];335.236:[C]([C])[C]1C(=[C][C]([C]2C([C])([C])[C][C][C]C12[C])OC([C])=O)[C]OC([C])=O;336.2381:[C]([C])[C]1C(=[C][C]([C]2C([C])([C])[C][C][C]C12[C])OC([C])=O)[C]OC([C])=O;354.2513:[C](=[C])C([C])=[C][C][C]1C(=[C][C]([C]2C([C])([C])[C][C][C]C12[C])O[C][C])[C]O[C][C];355.2617:[C](=[C])C([C])=[C][C][C]1C(=[C][C]([C]2C([C])([C])[C][C][C]C12[C])O[C][C])[C]O[C][C];356.2691:[C](=[C])C([C])=[C][C][C]1C(=[C][C]([C]2C([C])([C])[C][C][C]C12[C])O[C][C])[C]O[C][C];371.2577:[C](=[C])C([C])=[C][C][C]1C(=[C][C]([C]2C([C])([C])[C][C][C]C12[C])OC([C])=O)[C]O[C][C];372.2629:[C](=[C])C([C])=[C][C][C]1C(=[C][C]([C]2C([C])([C])[C][C][C]C12[C])OC([C])=O)[C]O[C][C] 388.261359632 CNP0292756 C24H36O4 81.0703:[C6H9]+;83.0481:[C5H6O]+H+;85.065:[C5H6O+2H]+H+;93.0701:[C7H10-H]+;95.0855:[C7H10]+H+;96.0881:[C7H10+H]+H+;105.0695:[C8H10-H]+;107.085:[C8H13-2H]+;109.1012:[C8H13]+;117.0691:[C9H11-2H]+;119.0854:[C9H11]+;121.101:[C9H11+H]+H+;131.0858:[C10H13-2H]+;132.09:[C10H13-H]+;133.1015:[C10H13]+;135.0804:[C9H12O-H]+;135.1178:[C10H13+H]+H+;147.0794:[C10H13O-2H]+;149.0953:[C10H13O]+;161.0945:[C11H15O-2H]+;161.1328:[C12H19-2H]+;165.1261:[C11H18O-H]+;174.1337:[C13H20-2H]+;175.1124:[C12H16O-H]+;175.1507:[C13H20-H]+;177.1283:[C12H16O]+H+;189.1648:[C14H23-2H]+;193.1222:[C12H16O2]+H+;195.1384:[C12H20O2-H]+;243.1374:[C16H21O2-2H]+;245.1548:[C16H21O2]+;246.1567:[C16H24O2-2H]+;257.1534:[C17H23O2-2H]+;271.1695:[C18H25O2-2H]+;285.185:[C19H27O2-2H]+;293.1862:[C17H24O4]+H+;312.2042:[C21H30O2-2H]+;317.2258:[C20H30O3-H]+;318.2306:[C20H30O3]+;335.236:[C20H30O4]+H+;336.2381:[C20H30O4+H]+H+;354.2513:[C24H36O2-2H]+;355.2617:[C24H36O2-H]+;356.2691:[C24H36O2]+;371.2577:[C24H36O3-H]+;372.2629:[C24H36O3]+ UHFFFAOYSA AKOPYGIOXXPOGF 659.5285394482686 81.0703_105.5;83.0481_26.1;85.065_34.4;93.0701_88.8;95.0855_188.7;96.0881_45.5;105.0695_116.6;107.085_43.3;109.1012_83.3;117.0691_26.6;119.0854_105.5;121.101_32.7;131.0858_138.8;132.09_32.2;133.1015_88.8;135.0804_25.5;135.1178_61.1;147.0794_72.2;149.0953_48.3;161.0945_26.6;161.1328_44.4;165.1261_22.8;174.1337_25.5;175.1124_53.3;175.1507_27.2;177.1283_36.6;189.1648_24.4;193.1222_122.1;195.1384_24.4;243.1374_36.6;245.1548_188.7;246.1567_61.1;257.1534_25.0;271.1695_166.5;285.185_28.3;293.1862_40.5;312.2042_23.3;317.2258_105.5;318.2306_31.1;335.236_505.1;336.2381_127.7;354.2513_210.9;355.2617_172.1;356.2691_53.3;371.2577_444.0;372.2629_66.6 46 105 873 873_CNP0292756 0.7606955909222104 0.5569999553146784 InChI=1S/C24H36O4/c1-19(2)11-9-7-5-4-6-8-10-12-21(25)18-22(26)15-13-20-14-16-23(27)24(17-20)28-3/h13-17,19,27H,4-12,18H2,1-3H3 796.0;696.0;1572.0;896.0;1772.0;1672.0;1572.0;1572.0;1772.0;1172.0;1772.0;1772.0;796.0;1672.0;1784.0;1191.0;1291.0;1772.0;1203.0;1103.0;1772.0;1103.0;1203.0;360.0;460.0;796.0;696.0 2 83.0481:[C]([C])[C][C][C]=O;85.065:[C]([C])[C][C][C]=O;95.0496:[c][c][c][c][c]O[C];96.0881:[C]([C])[C][C][C][C][C];109.0653:[C]=[C]c([c])[c][c]O[C];121.0637:[c]1[c]c([C])[c]c([c]1)O[C];123.0805:[C]=[C]c([c][c])[c][c]O[C];125.0959:[C][C][C][C][C][C]C([C])=O;149.0228:[C](=[C][c][c]c([c][O])O[C])[C]=O;193.1222:[C]([C][C][C][C][C]C([C]C([C]=[C])=O)=O)[C];195.1384:[C]([C][C][C][C][C]C([C]C([C]=[C])=O)=O)[C];243.1374:[C]([C][C][C][C][C]C([C]C([C]=[C]c([c][c])[c])=O)=O)[C];245.1548:[C]([C][C][C][C][C]C([C]C([C]=[C]c([c][c])[c])=O)=O)[C];246.1567:[C]([C][C][C][C][C]C([C]C([C]=[C]c([c][c])[c])=O)=O)[C];257.1534:[C]([C][C][C][C][C]C([C]C([C]=[C]c([c][c])[c])=O)=O)[C][C];271.1695:[C]([C][C][C][C][C]C([C]C([C]=[C]c([c][c])[c])=O)=O)[C][C][C];293.1862:[C]([C][C][C][C][C]C([C]C([C]=[C][c][c]c([c][O])O[C])=O)=O)[C];312.2042:[C]([C][C][C][C][C]C([C]C([C]=[C]c([c])[c][c])=O)=O)[C][C][C][C]([C])[C];317.2258:[C]([C][C][C][C][C][C][C]C([C]=[C]c1[c][c]c(c([c]1)O[C])[O])=O)[C][C];318.2306:[C]([C][C][C][C][C][C][C]C([C]=[C]c1[c][c]c(c([c]1)O[C])[O])=O)[C][C];335.236:[C]([C][C][C][C][C]C([C]C([C]=[C][c][c][c]c([c]O[C])[O])=O)=O)[C][C][C];353.2472:[C]([C][C][C][C][C][C][C]C([C]=[C]c1[c][c][c]c([c]1)O[C])=O)[C][C][C][C]([C])[C];354.2513:[C]([C][C][C][C][C][C][C]C([C]=[C]c1[c][c][c]c([c]1)O[C])=O)[C][C][C][C]([C])[C];355.2617:[C]([C][C][C][C][C][C][C]C([C]=[C]c1[c][c][c]c([c]1)O[C])=O)[C][C][C][C]([C])[C];356.2691:[C]([C][C][C][C][C][C][C]C([C]=[C]c1[c][c][c]c([c]1)O[C])=O)[C][C][C][C]([C])[C];371.2577:[C]([C][C][C][C][C]C([C]C([C]=[C]c1[c][c][c]c([c]1)O[C])=O)=O)[C][C][C][C]([C])[C];372.2629:[C]([C][C][C][C][C]C([C]C([C]=[C]c1[c][c][c]c([c]1)O[C])=O)=O)[C][C][C][C]([C])[C] 388.261359632 CNP0090943 C24H36O4 83.0481:[C5H8O-H]+;85.065:[C5H8O]+H+;95.0496:[C6H6O]+H+;96.0881:[C7H14-2H]+;109.0653:[C7H7O+H]+H+;121.0637:[C8H6O+2H]+H+;123.0805:[C8H8O+2H]+H+;125.0959:[C8H14O-H]+;149.0228:[C8H7O3-2H]+;193.1222:[C12H18O2-H]+;195.1384:[C12H18O2]+H+;243.1374:[C16H21O2-2H]+;245.1548:[C16H21O2]+;246.1567:[C16H21O2]+H+;257.1534:[C17H23O2-2H]+;271.1695:[C18H25O2-2H]+;293.1862:[C17H23O4+H]+H+;312.2042:[C21H30O2-2H]+;317.2258:[C20H27O3+H]+H+;318.2306:[C20H27O3+2H]+H+;335.236:[C20H28O4+2H]+H+;353.2472:[C24H34O2-H]+;354.2513:[C24H34O2]+;355.2617:[C24H34O2]+H+;356.2691:[C24H34O2+H]+H+;371.2577:[C24H34O3]+H+;372.2629:[C24H34O3+H]+H+ UHFFFAOYSA UXCSFMQAMIGSLO 658.2978064433963 83.0481_26.1;85.065_34.4;95.0496_27.8;96.0881_45.5;109.0653_34.4;121.0637_27.8;123.0805_46.6;125.0959_47.7;149.0228_99.9;193.1222_122.1;195.1384_24.4;243.1374_36.6;245.1548_188.7;246.1567_61.1;257.1534_25.0;271.1695_166.5;293.1862_40.5;312.2042_23.3;317.2258_105.5;318.2306_31.1;335.236_505.1;353.2472_999.0;354.2513_210.9;355.2617_172.1;356.2691_53.3;371.2577_444.0;372.2629_66.6 27 105 873 873_CNP0090943 0.7371353944833605 0.5269843169280942 InChI=1S/C24H36O4/c1-14(2)9-8-10-15(3)19-13-20(27-17(5)25)23(7)22(19)21-16(4)11-12-24(21,23)28-18(6)26/h9-10,16,19-22H,8,11-13H2,1-7H3 712.0;1256.0;1156.0;796.0;1256.0;696.0;796.0;1244.0;1044.0;348.0;1172.0;1072.0;1244.0;796.0;1256.0;1539.0;1172.0;1439.0;1060.0;908.0;1056.0;1056.0;1256.0;796.0;448.0;1492.0;1686.0;1256.0;1586.0;1486.0;843.0;743.0;1492.0;1056.0;1492.0;1256.0;1056.0;1044.0;1144.0 2 81.0703:[C]([C][C])=C([C])[C];93.0701:[C]([C][C]=[C][C])=[C][C];95.0496:[C]1[C][C]([C])[C][C]1[O];95.0855:[C]([C][C]=[C][C])=[C][C];96.0881:[C]([C][C]=[C][C])=[C][C];105.0695:[C]([C][C]=C([C])[C])=[C][C];107.085:[C]([C][C]=C([C])[C])=[C][C];109.1012:[C]([C][C]=[C][C])=C([C])[C];119.0854:[C]([C][C]=C([C])[C][C])=[C][C];121.101:[C]([C][C]=C([C])[C])=C([C])[C];123.0805:[C]1[C][C]([C])[C][C]1O[C][C];125.0959:[C]1[C][C]([C])[C][C]1O[C][C];135.0804:[C]1[C][C]([C])[C]2[C][C]([C])C12[O];135.1178:[C]([C][C]=C([C])[C][C])=C([C])[C];147.1172:[C]([C][C]=C([C])[C][C][C])=C([C])[C];161.1328:[C]([C][C]=C([C])[C]([C])[C][C])=C([C])[C];165.1261:[C]([C][C]=C([C])[C][C][C][O])=C([C])[C];175.1507:[C]([C][C]=C([C])[C][C][C][C][C])=C([C])[C];187.1476:[C]([C][C]=C([C])[C]1[C][C][C]([C])[C]1)=C([C])[C];189.1648:[C]([C][C]=C([C])[C]1[C][C][C]([C])[C]1)=C([C])[C];193.1222:[C]([C])=C([C])[C]1[C][C]([C]([C])[C]1)OC([C])=O;195.1384:[C]([C])=C([C])[C]1[C][C]([C]([C])[C]1)OC([C])=O;203.1431:[C]([C][C]=C([C])[C]1[C][C]([C]([C])[C]1)[O])=C([C])[C];211.1456:[C]1[C][C]([C])[C]2[C]C([C])([C][O])C12OC([C])=O;245.1548:[C]1[C][C]([C])[C]2[C]3[C]([C][C]C3([C])C12OC([C])=O)[C][C];246.1567:[C]1[C][C]([C])[C]2[C]3[C]([C][C]C3([C])C12OC([C])=O)[C][C];271.1695:[C]([C][C]=C([C])[C]1[C][C]C2([C])[C]1[C][C]2OC([C])=O)=C([C])[C];285.185:[C][C][C]=C([C])[C]1[C][C]C2([C])[C]1[C]3[C]([C])[C][C]C32OC([C])=O;293.1862:[C]1[C][C]([C])[C]2[C]3[C]([C][C](C3([C])C12OC([C])=O)OC([C])=O)[C];312.2042:[C]([C][C]=C([C])[C]1[C][C]C2([C])[C]1[C]3[C]([C])[C][C]C32OC([C])=O)=[C][C];317.2258:[C]([C][C]=C([C])[C]1[C][C](C2([C])[C]1[C]C2([C][C])OC([C])=O)[O])=C([C])[C];318.2306:[C]([C][C]=C([C])[C]1[C][C](C2([C])[C]1[C]C2([C][C])OC([C])=O)[O])=C([C])[C];335.236:[C]([C])=C([C])[C]1[C][C](C2([C])[C]1[C]3[C]([C])[C][C]C32OC([C])=O)OC([C])=O;336.2381:[C]([C][C]=C([C])[C][C][C]([C]([C])[C]([C][C])OC([C])=O)OC([C])=O)=C([C])[C];354.2513:[C]([C][C]=C([C])[C]1[C][C](C2([C])[C]1[C]3[C]([C])[C][C]C32O[C][C])O[C][C])=C([C])[C];355.2617:[C]([C][C]=C([C])[C]1[C][C](C2([C])[C]1[C]3[C]([C])[C][C]C32O[C][C])O[C][C])=C([C])[C];356.2691:[C]([C][C]=C([C])[C]1[C][C](C2([C])[C]1[C]3[C]([C])[C][C]C32O[C][C])O[C][C])=C([C])[C];371.2577:[C]([C][C]=C([C])[C]1[C][C](C2([C])[C]1[C]3[C]([C])[C][C]C32OC([C])=O)O[C][C])=C([C])[C];372.2629:[C]([C][C]=C([C])[C]1[C][C](C2([C])[C]1[C]3[C]([C])[C][C]C32OC([C])=O)O[C][C])=C([C])[C] 388.261359632 CNP0235833 C24H36O4 81.0703:[C6H10-H]+;93.0701:[C7H10-H]+;95.0496:[C6H9O-2H]+;95.0855:[C7H10]+H+;96.0881:[C7H10+H]+H+;105.0695:[C8H11-2H]+;107.085:[C8H11]+;109.1012:[C8H13]+;119.0854:[C9H13-2H]+;121.101:[C9H14-H]+;123.0805:[C8H12O-H]+;125.0959:[C8H12O]+H+;135.0804:[C9H13O-2H]+;135.1178:[C10H16-H]+;147.1172:[C11H17-2H]+;161.1328:[C12H18-H]+;165.1261:[C11H17O]+;175.1507:[C13H20-H]+;187.1476:[C14H21-2H]+;189.1648:[C14H21]+;193.1222:[C12H17O2]+;195.1384:[C12H17O2+H]+H+;203.1431:[C14H21O-2H]+;211.1456:[C12H17O3+H]+H+;245.1548:[C16H23O2-2H]+;246.1567:[C16H23O2-H]+;271.1695:[C18H25O2-2H]+;285.185:[C19H27O2-2H]+;293.1862:[C17H23O4+H]+H+;312.2042:[C21H30O2-2H]+;317.2258:[C20H29O3]+;318.2306:[C20H29O3]+H+;335.236:[C20H29O4+H]+H+;336.2381:[C20H30O4+H]+H+;354.2513:[C24H36O2-2H]+;355.2617:[C24H36O2-H]+;356.2691:[C24H36O2]+;371.2577:[C24H36O3-H]+;372.2629:[C24H36O3]+ UHFFFAOYSA ULLROVGWICSZTK 622.8234249459624 81.0703_105.5;93.0701_88.8;95.0496_27.8;95.0855_188.7;96.0881_45.5;105.0695_116.6;107.085_43.3;109.1012_83.3;119.0854_105.5;121.101_32.7;123.0805_46.6;125.0959_47.7;135.0804_25.5;135.1178_61.1;147.1172_111.0;161.1328_44.4;165.1261_22.8;175.1507_27.2;187.1476_25.5;189.1648_24.4;193.1222_122.1;195.1384_24.4;203.1431_27.8;211.1456_46.6;245.1548_188.7;246.1567_61.1;271.1695_166.5;285.185_28.3;293.1862_40.5;312.2042_23.3;317.2258_105.5;318.2306_31.1;335.236_505.1;336.2381_127.7;354.2513_210.9;355.2617_172.1;356.2691_53.3;371.2577_444.0;372.2629_66.6 39 105 873 873_CNP0235833 0.7546105375240542 0.5191111572729754 InChI=1S/C24H36O4/c1-17(2)8-6-9-18(3)10-7-11-19(4)12-13-24-16-20(25)14-22(24)28-23(26)15-21(24)27-5/h8,10,12,21-22H,6-7,9,11,13-16H2,1-5H3 796.0;1056.0;1156.0;1144.0;1256.0;1651.0;1160.0;1056.0;796.0;696.0;1256.0;796.0;1320.0;696.0;1256.0;1156.0;796.0;1256.0;896.0;1592.0;1256.0;1044.0;1044.0;1056.0;796.0;448.0;1256.0;1160.0;1663.0;908.0;1056.0;1563.0;1463.0;820.0;1244.0;720.0;1256.0;1160.0;1156.0;896.0;1420.0;796.0;1320.0;796.0;1056.0;1156.0;1256.0 2 81.0703:[C]([C])C([C])=[C][C];83.0481:C1([C][C][C][C]1)=O;89.0595:[C]([C][C][O])O[C];93.0701:[C][C][C]C([C])=[C][C];95.0496:C1([C][C][C]([C])[C]1)=O;95.0855:[C]([C])C([C])=[C][C][C];96.0881:[C]([C])C([C])=[C][C][C];107.085:[C]([C][C]C([C])=[C])=[C][C];109.0653:[C]([C])[C]1[C]C([C][C]1)=O;109.1012:[C]([C][C]C([C])=[C])=[C][C];121.101:[C]([C][C]C([C])=[C])=C([C])[C];132.09:[C]([C]C(=O)O[C][C])O[C];135.0804:[C]([C]=[C][C])[C]1[C]C([C][C]1)=O;135.1178:[C]([C])C([C])=[C][C][C]C([C])=[C];147.0794:[C]([C]=C([C])[C])[C]1[C]C([C][C]1)=O;147.1172:[C][C][C]C([C])=[C][C][C]C([C])=[C];149.0228:C1([C][C]2[C]([C]1)[C][C]C(=O)O2)=O;149.0953:[C]([C]=C([C])[C])[C]1[C]C([C][C]1)=O;158.104:[C]1([C]C(=O)O[C]([C])[C]1[C])O[C];161.0945:[C]([C])C([C])=[C][C][C]1[C]C([C][C]1)=O;161.1328:[C]([C][C]C([C])=[C][C][C][C][C])=[C][C];165.1261:[C]([C])C([C])=[C][C][C]1[C]C([C][C]1)=O;174.1337:[C]([C][C]C([C])=[C][C][C]C([C])=[C])=[C][C];175.1124:[C][C][C]C([C])=[C][C][C]1[C]C([C][C]1)=O;175.1507:[C]([C][C]C([C])=[C][C][C]C([C])=[C])=[C][C];177.1283:[C][C][C]C([C])=[C][C][C]1[C]C([C][C]1)=O;189.1648:[C]([C][C]C([C])=[C][C][C]C([C])=[C][C])=[C][C];193.1222:[C]([C]=C([C])[C])C1([C]C([C][C]1)=O)[C]O[C];195.1384:[C]([C]=C([C])[C])C1([C]C([C][C]1)=O)[C]O[C];201.1263:[C]([C][C]C([C])=[C][C][C]1[C]C([C][C]1)=O)=[C][C];203.1431:[C]([C][C]C([C])=[C][C][C]1[C]C([C][C]1)=O)=[C][C];211.1456:[C]([C])C([C])=[C][C][C]1[C]([C]C(=O)O[C]1)O[C];215.1438:[C]([C][C]C([C])=[C][C][C]1[C]C([C][C]1)=O)=C([C])[C];229.1612:[C]([C])C([C])=[C][C][C]C([C])=[C][C][C]1[C]C([C][C]1)=O;245.1548:[C]([C])C([C])=[C][C][C]C([C])=[C][C][C]1[C]C([C][C]1[O])=O;246.1567:[C]([C])C([C])=[C][C][C]C([C])=[C][C][C]1[C]C([C][C]1[O])=O;285.185:[C]([C][C]C([C])=[C][C][C]C([C])=[C][C][C]1[C]C([C][C]1[O])=O)=[C][C];293.1862:[C]([C][C]C([C])=[C][C]C12[C]C([C][C]1OC([C][C]2O[C])=O)=O)=[C];312.2042:[C]([C][C]C([C])=[C][C][C]C([C])=[C][C][C]1[C][C]C(=O)O[C]1[C])=C([C])[C];317.2258:[C]([C][C]C([C])=[C][C][C]C([C])=[C][C][C]1[C]([C]C(=O)O[C]1)O[C])=[C][C];318.2306:[C]([C][C]C([C])=[C][C][C]C([C])=[C][C][C]1[C]([C]C(=O)O[C]1)O[C])=[C][C];335.236:[C]([C])C([C])=[C][C][C]C([C])=[C][C]C12[C]C([C][C]1OC([C][C]2O[C])=O)=O;354.2513:[C]([C][C]C([C])=[C][C][C]C([C])=[C][C]C1([C][C][C][C]1)[C]([C][C]=O)O[C])=C([C])[C];355.2617:[C]([C][C]C([C])=[C][C][C]C([C])=[C][C]C1([C][C][C][C]1)[C]([C][C]=O)O[C])=C([C])[C];356.2691:[C]([C][C]C([C])=[C][C][C]C([C])=[C][C]C1([C][C][C][C]1)[C]([C][C]=O)O[C])=C([C])[C];371.2577:[C]([C][C]C([C])=[C][C][C]C([C])=[C][C]C1([C]C([C][C]1)=O)[C]([C][C]=O)O[C])=C([C])[C];372.2629:[C]([C][C]C([C])=[C][C][C]C([C])=[C][C]C1([C]C([C][C]1)=O)[C]([C][C]=O)O[C])=C([C])[C] 388.261359632 CNP0285785 C24H36O4 81.0703:[C6H10-H]+;83.0481:[C5H5O+H]+H+;89.0595:[C4H6O2+2H]+H+;93.0701:[C7H11-2H]+;95.0496:[C6H7O]+;95.0855:[C7H12-H]+;96.0881:[C7H12]+;107.085:[C8H12-H]+;109.0653:[C7H8O]+H+;109.1012:[C8H12]+H+;121.101:[C9H14-H]+;132.09:[C6H9O3+2H]+H+;135.0804:[C9H11O]+;135.1178:[C10H16-H]+;147.0794:[C10H13O-2H]+;147.1172:[C11H17-2H]+;149.0228:[C8H7O3-2H]+;149.0953:[C10H13O]+;158.104:[C8H11O3+2H]+H+;161.0945:[C11H15O-2H]+;161.1328:[C12H19-2H]+;165.1261:[C11H15O+H]+H+;174.1337:[C13H20-2H]+;175.1124:[C12H16O-H]+;175.1507:[C13H20-H]+;177.1283:[C12H16O]+H+;189.1648:[C14H22-H]+;193.1222:[C12H17O2]+;195.1384:[C12H17O2+H]+H+;201.1263:[C14H19O-2H]+;203.1431:[C14H19O]+;211.1456:[C12H17O3+H]+H+;215.1438:[C15H21O-2H]+;229.1612:[C16H23O-2H]+;245.1548:[C16H23O2-2H]+;246.1567:[C16H23O2-H]+;285.185:[C19H27O2-2H]+;293.1862:[C17H22O4+2H]+H+;312.2042:[C21H30O2-2H]+;317.2258:[C20H29O3]+;318.2306:[C20H29O3]+H+;335.236:[C20H29O4+H]+H+;354.2513:[C24H36O2-2H]+;355.2617:[C24H36O2-H]+;356.2691:[C24H36O2]+;371.2577:[C24H36O3-H]+;372.2629:[C24H36O3]+ UHFFFAOYSA OZCWUZPIDKADGT 613.5184264782062 81.0703_105.5;83.0481_26.1;89.0595_28.9;93.0701_88.8;95.0496_27.8;95.0855_188.7;96.0881_45.5;107.085_43.3;109.0653_34.4;109.1012_83.3;121.101_32.7;132.09_32.2;135.0804_25.5;135.1178_61.1;147.0794_72.2;147.1172_111.0;149.0228_99.9;149.0953_48.3;158.104_22.8;161.0945_26.6;161.1328_44.4;165.1261_22.8;174.1337_25.5;175.1124_53.3;175.1507_27.2;177.1283_36.6;189.1648_24.4;193.1222_122.1;195.1384_24.4;201.1263_38.3;203.1431_27.8;211.1456_46.6;215.1438_23.9;229.1612_28.9;245.1548_188.7;246.1567_61.1;285.185_28.3;293.1862_40.5;312.2042_23.3;317.2258_105.5;318.2306_31.1;335.236_505.1;354.2513_210.9;355.2617_172.1;356.2691_53.3;371.2577_444.0;372.2629_66.6 47 105 873 873_CNP0285785 0.7558503851672914 0.5102113320721041 InChI=1S/C24H36O4/c1-18(12-13-23-19(2)10-8-15-24(23,5)6)9-7-11-22(17-28-21(4)26)14-16-27-20(3)25/h9-10,14,16-17,23H,7-8,11-13,15H2,1-6H3 796.0;908.0;1244.0;796.0;696.0;796.0;696.0;1244.0;1144.0;1244.0;1256.0;796.0;1256.0;1256.0;1508.0;908.0;1244.0;1056.0;1056.0;796.0;696.0;796.0;1244.0;1686.0;1586.0;1486.0;843.0;743.0;1160.0;896.0;796.0;796.0;708.0;908.0 2 81.0703:[C]([C])=C([C])[C][C];93.0701:[C]([C])=C([C])[C][C][C];95.0855:[C]([C][C])=C([C])[C][C];96.0881:[C]([C][C])=C([C])[C][C];107.085:[C]=1[C][C]C([C])([C])[C][C]1;109.1012:[C]=1[C][C]C([C])([C])[C][C]1;119.0854:[C]([C]C([C])=[C])[C]C([C])=[C];121.101:[C]=1[C][C]C([C])([C])[C]([C])[C]1;133.1015:[C]([C])=C([C])[C][C][C]C([C])=[C];135.1178:[C]=1[C][C]C([C])([C])[C]([C][C])[C]1;147.1172:[C]([C][C])=C([C])[C][C][C]C([C])=[C];161.1328:[C]=1[C][C]C([C])([C])[C]([C][C][C])C1[C];174.1337:[C]=1[C][C]C([C])([C])[C]([C][C][C]=[C])C1[C];175.1507:[C]=1[C][C]C([C])([C])[C]([C][C][C]=[C])C1[C];189.1648:[C]([C])=[C][C][C][C]1C([C])=[C][C][C]C1([C])[C];193.1222:[C]([C][C]C([C]=[C])=[C]OC([C])=O)=C([C])[C];195.1384:[C]([C][C]C([C]=[C])=[C]OC([C])=O)=C([C])[C];211.1456:[C]([C][C]C([C]=[C][O])=[C]OC([C])=O)=C([C])[C];245.1548:[C]([C][C][C]=[C]OC([C])=O)=C([C])[C][C][C]C([C])=[C][C];246.1567:[C]([C][C][C]=[C]OC([C])=O)=C([C])[C][C][C]C([C])=[C][C];257.1534:[C]([C][C]C([C]=[C])=[C]OC([C])=O)=C([C])[C][C][C]C([C])=[C];271.1695:[C]([C][C]C([C]=[C])=[C]OC([C])=O)=C([C])[C][C][C]C([C])=[C][C];285.185:[C]([C][C]C([C]=[C])=[C]OC([C])=O)=C([C])[C][C][C]C([C])=[C][C][C];293.1862:[C]([C][C]C([C]=[C]OC([C])=O)=[C]OC([C])=O)=[C][C][C][C][C][C];312.2042:[C]([C][C]C([C]=[C])=[C]OC([C])=O)=[C][C][C][C]1C([C])=[C][C][C]C1([C])[C];317.2258:[C]([C][C]C([C]=[C][O])=[C]OC([C])=O)=C([C])[C][C][C](C([C])=[C])[C]([C])[C];318.2306:[C]([C][C]C([C]=[C][O])=[C]OC([C])=O)=C([C])[C][C][C](C([C])=[C])[C]([C])[C];335.236:[C]([C][C]C([C]=[C]OC([C])=O)=[C]OC([C])=O)=C([C])[C][C][C]C([C])([C])[C];336.2381:[C]([C][C]C([C]=[C]OC([C])=O)=[C]OC([C])=O)=C([C])[C][C][C]C([C])([C])[C];354.2513:[C]([C][C]C([C]=[C]O[C][C])=[C]O[C][C])=C([C])[C][C][C]1C([C])=[C][C][C]C1([C])[C];355.2617:[C]([C][C]C([C]=[C]O[C][C])=[C]O[C][C])=C([C])[C][C][C]1C([C])=[C][C][C]C1([C])[C];356.2691:[C]([C][C]C([C]=[C]O[C][C])=[C]O[C][C])=C([C])[C][C][C]1C([C])=[C][C][C]C1([C])[C];371.2577:[C]([C][C]C([C]=[C]O[C][C])=[C]OC([C])=O)=C([C])[C][C][C]1C([C])=[C][C][C]C1([C])[C];372.2629:[C]([C][C]C([C]=[C]O[C][C])=[C]OC([C])=O)=C([C])[C][C][C]1C([C])=[C][C][C]C1([C])[C] 388.261359632 CNP0326013 C24H36O4 81.0703:[C6H10-H]+;93.0701:[C7H11-2H]+;95.0855:[C7H12-H]+;96.0881:[C7H12]+;107.085:[C8H12-H]+;109.1012:[C8H12]+H+;119.0854:[C9H13-2H]+;121.101:[C9H14-H]+;133.1015:[C10H15-2H]+;135.1178:[C10H16-H]+;147.1172:[C11H17-2H]+;161.1328:[C12H19-2H]+;174.1337:[C13H20-2H]+;175.1507:[C13H20-H]+;189.1648:[C14H22-H]+;193.1222:[C12H16O2]+H+;195.1384:[C12H16O2+2H]+H+;211.1456:[C12H16O3+2H]+H+;245.1548:[C16H23O2-2H]+;246.1567:[C16H23O2-H]+;257.1534:[C17H23O2-2H]+;271.1695:[C18H25O2-2H]+;285.185:[C19H27O2-2H]+;293.1862:[C17H22O4+2H]+H+;312.2042:[C21H30O2-2H]+;317.2258:[C20H29O3]+;318.2306:[C20H29O3]+H+;335.236:[C20H30O4]+H+;336.2381:[C20H30O4+H]+H+;354.2513:[C24H36O2-2H]+;355.2617:[C24H36O2-H]+;356.2691:[C24H36O2]+;371.2577:[C24H36O3-H]+;372.2629:[C24H36O3]+ UHFFFAOYSA VKMAFEOAGIZJDG 603.0000496784212 81.0703_105.5;93.0701_88.8;95.0855_188.7;96.0881_45.5;107.085_43.3;109.1012_83.3;119.0854_105.5;121.101_32.7;133.1015_88.8;135.1178_61.1;147.1172_111.0;161.1328_44.4;174.1337_25.5;175.1507_27.2;189.1648_24.4;193.1222_122.1;195.1384_24.4;211.1456_46.6;245.1548_188.7;246.1567_61.1;257.1534_25.0;271.1695_166.5;285.185_28.3;293.1862_40.5;312.2042_23.3;317.2258_105.5;318.2306_31.1;335.236_505.1;336.2381_127.7;354.2513_210.9;355.2617_172.1;356.2691_53.3;371.2577_444.0;372.2629_66.6 34 105 873 873_CNP0326013 0.721317930937297 0.5099381319950911 InChI=1S/C24H36O4/c1-17-8-11-22-23(4,5)13-7-14-24(22,6)21(17)10-9-20(16-28-19(3)26)12-15-27-18(2)25/h8,12,15-16,21-22H,7,9-11,13-14H2,1-6H3 1044.0;1244.0;1044.0;1044.0;1244.0;1044.0;1256.0;1044.0;1056.0;1056.0;1244.0;1256.0;1044.0;1256.0;1256.0;1144.0;908.0;1244.0;1056.0;1056.0;1044.0;696.0;796.0;1244.0;1686.0;1586.0;1486.0;843.0;743.0;1244.0;896.0;796.0;796.0;1156.0;1508.0 2 81.0703:[C][C]=C([C])[C][C];93.0701:[C]([C])[C]C([C])=[C][C];95.0855:[C]([C])[C]C([C])=[C][C];96.0881:[C]([C])[C]C([C])=[C][C];105.0695:[C]1[C]=C([C])[C][C]([C])[C]1;107.085:[C]1[C]=C([C])[C][C]([C])[C]1;109.1012:[C]([C]=[C][C])[C][C]([C])[C];119.0854:[C]1[C]=C([C])[C]([C])[C]([C])[C]1;121.101:[C]1[C]=C([C])[C]([C])[C]([C])[C]1;133.1015:[C]1[C]=C([C])[C]([C])C([C])([C])[C]1;135.1178:[C]1[C]=C([C])[C]([C])C([C])([C])[C]1;147.1172:[C]1[C]=C([C])[C]([C])C([C])([C][C])[C]1;161.1328:[C]1[C]=C([C])[C]([C])C([C])([C][C][C])[C]1;174.1337:[C]1[C]=[C][C]C2([C])[C][C][C]C([C])([C])[C]12;175.1507:[C]1[C]=[C][C]C2([C])[C][C][C]C([C])([C])[C]12;189.1648:[C]1[C]=[C][C]([C])C2([C])[C][C][C]C([C])([C])[C]12;193.1222:[C]([C]C([C]=[C])=[C]OC([C])=O)[C]C([C])=[C];195.1384:[C]([C]C([C])=[C]OC([C])=O)[C]C([C])=[C][C];243.1374:[C]([C]C([C]=[C])=[C]OC([C])=O)[C]1C([C])=[C][C][C][C]1[C];245.1548:[C]([C]C([C]=[C])=[C]OC([C])=O)[C]1C([C])=[C][C][C][C]1[C];246.1567:[C]([C]C([C]=[C])=[C]OC([C])=O)[C]1C([C])=[C][C][C][C]1[C];257.1534:[C]([C]C([C]=[C])=[C]OC([C])=O)[C]1C([C])=[C][C][C]C1([C])[C];271.1695:[C]([C]C([C]=[C])=[C]OC([C])=O)[C]1C([C])=[C][C][C]C1([C])[C][C];285.185:[C]([C]C([C]=[C])=[C]OC([C])=O)[C]1C([C])=[C][C][C]C1([C])[C][C][C];293.1862:[C]([C]C([C]=[C]OC([C])=O)=[C]OC([C])=O)[C](C([C])=[C])[C]([C])[C];312.2042:[C]([C]C([C]=[C])=[C]OC([C])=O)[C]1[C]=[C][C][C]2C([C])([C])[C][C][C]C12[C];317.2258:[C]([C]C([C]=[C][O])=[C]OC([C])=O)[C]1C([C])=[C][C][C](C([C])([C])[C])[C]1[C];318.2306:[C]([C]C([C]=[C][O])=[C]OC([C])=O)[C]1C([C])=[C][C][C](C([C])([C])[C])[C]1[C];335.236:[C]([C]C([C]=[C]OC([C])=O)=[C]OC([C])=O)[C]C1([C])[C][C][C]C([C])([C])[C]1;336.2381:[C]([C]C([C]=[C]OC([C])=O)=[C]OC([C])=O)[C]C1([C])[C][C][C]C([C])([C])[C]1;354.2513:[C]([C]C([C]=[C]O[C][C])=[C]O[C][C])[C]1C([C])=[C][C][C]2C([C])([C])[C][C][C]C12[C];355.2617:[C]([C]C([C]=[C]O[C][C])=[C]O[C][C])[C]1C([C])=[C][C][C]2C([C])([C])[C][C][C]C12[C];356.2691:[C]([C]C([C]=[C]O[C][C])=[C]O[C][C])[C]1C([C])=[C][C][C]2C([C])([C])[C][C][C]C12[C];371.2577:[C]([C]C([C]=[C]O[C][C])=[C]OC([C])=O)[C]1C([C])=[C][C][C]2C([C])([C])[C][C][C]C12[C];372.2629:[C]([C]C([C]=[C]O[C][C])=[C]OC([C])=O)[C]1C([C])=[C][C][C]2C([C])([C])[C][C][C]C12[C] 388.261359632 CNP0200491 C24H36O4 81.0703:[C6H9]+;93.0701:[C7H11-2H]+;95.0855:[C7H11]+;96.0881:[C7H11]+H+;105.0695:[C8H11-2H]+;107.085:[C8H11]+;109.1012:[C8H13]+;119.0854:[C9H13-2H]+;121.101:[C9H13]+;133.1015:[C10H15-2H]+;135.1178:[C10H15]+;147.1172:[C11H17-2H]+;161.1328:[C12H19-2H]+;174.1337:[C13H20-2H]+;175.1507:[C13H20-H]+;189.1648:[C14H22-H]+;193.1222:[C12H15O2+H]+H+;195.1384:[C12H16O2+2H]+H+;243.1374:[C16H21O2-2H]+;245.1548:[C16H21O2]+;246.1567:[C16H21O2]+H+;257.1534:[C17H23O2-2H]+;271.1695:[C18H25O2-2H]+;285.185:[C19H27O2-2H]+;293.1862:[C17H23O4+H]+H+;312.2042:[C21H30O2-2H]+;317.2258:[C20H29O3]+;318.2306:[C20H29O3]+H+;335.236:[C20H30O4]+H+;336.2381:[C20H30O4+H]+H+;354.2513:[C24H36O2-2H]+;355.2617:[C24H36O2-H]+;356.2691:[C24H36O2]+;371.2577:[C24H36O3-H]+;372.2629:[C24H36O3]+ UHFFFAOYSA BWZDTWFYMRBECR 602.6771645332756 81.0703_105.5;93.0701_88.8;95.0855_188.7;96.0881_45.5;105.0695_116.6;107.085_43.3;109.1012_83.3;119.0854_105.5;121.101_32.7;133.1015_88.8;135.1178_61.1;147.1172_111.0;161.1328_44.4;174.1337_25.5;175.1507_27.2;189.1648_24.4;193.1222_122.1;195.1384_24.4;243.1374_36.6;245.1548_188.7;246.1567_61.1;257.1534_25.0;271.1695_166.5;285.185_28.3;293.1862_40.5;312.2042_23.3;317.2258_105.5;318.2306_31.1;335.236_505.1;336.2381_127.7;354.2513_210.9;355.2617_172.1;356.2691_53.3;371.2577_444.0;372.2629_66.6 35 105 873 873_CNP0200491 0.7250218120701946 0.5091684260614242 InChI=1S/C24H36O4/c1-17(25)27-15-24(16-28-18(2)26)9-5-8-22(4)19-6-10-21(3)12-13-23(19,14-21)11-7-20(22)24/h12-13,19-20H,5-11,14-16H2,1-4H3 1392.0;1056.0;1244.0;1492.0;1392.0;1392.0;1392.0;1044.0;1144.0;1392.0;1244.0;796.0;696.0;1244.0;1244.0;1392.0;1244.0;908.0;1144.0;796.0;1056.0;1056.0;696.0;1392.0;1392.0;1592.0;1256.0;1492.0;796.0;1686.0;1586.0;1486.0;843.0;1056.0;743.0;1492.0;1256.0;1392.0;1244.0;1044.0;1044.0;1144.0;1244.0;796.0;696.0;1244.0;1044.0;1244.0 2 81.0703:[C]=[C]C([C])([C])[C];91.0537:[C]1=[C][C]([C])[C][C]1[C];93.0701:[C]1=[C]C([C])([C])[C][C]1;95.0855:[C]([C])C([C])([C]=[C])[C];96.0881:[C]([C])C([C])([C]=[C])[C];105.0695:[C]1[C][C][C]2[C]=[C][C]1[C]2;107.085:[C]1[C][C][C]2[C]=[C][C]1[C]2;109.1012:[C]([C][C])C([C])([C]=[C])[C];117.0691:[C]1[C][C]C2([C])[C]=[C][C]1[C]2;119.0854:[C]1[C][C][C]2[C]=[C]C1([C])[C]2;121.101:[C]1[C][C][C]2[C]=[C]C1([C])[C]2;131.0858:[C]1[C][C]C2([C][C])[C]=[C][C]1[C]2;132.09:[C]1[C][C]C2([C][C])[C]=[C][C]1[C]2;133.1015:[C]1[C][C]C2([C])[C]=[C]C1([C])[C]2;135.1178:[C]1[C][C]C2([C])[C]=[C]C1([C])[C]2;145.1012:[C]1[C][C]([C][C])[C]2[C]=[C]C1([C])[C]2;146.1032:[C]([C])[C]([C][O])[C]OC([C])=O;147.1172:[C]1[C][C]C2([C][C])[C]=[C]C1([C])[C]2;158.104:[C][C][C][C]([C][O])[C]OC([C])=O;159.1157:[C]1[C][C][C]([C])[C]C12[C]=[C][C]([C])[C]2;160.1204:[C][C][C][C]([C][O])[C]OC([C])=O;161.1328:[C]1[C][C]([C]([C])[C])[C]2[C]=[C]C1([C])[C]2;171.1157:[C]1[C][C]2[C]([C])[C][C][C]C32[C]=[C][C]1[C]3;173.1319:[C]1[C][C]2[C]([C])[C][C][C]C32[C]=[C][C]1[C]3;174.1337:[C]1[C][C]2[C]([C])[C][C][C]C32[C]=[C][C]1[C]3;175.1507:[C]1[C][C]2[C]([C])[C][C][C]C32[C]=[C][C]1[C]3;185.1314:[C]1[C][C]2C([C])([C])[C][C][C]C32[C]=[C][C]1[C]3;187.1476:[C]1[C][C]2[C]([C])[C][C][C]C32[C]=[C]C1([C])[C]3;189.1648:[C]1[C][C]2[C]([C])[C][C][C]C32[C]=[C]C1([C])[C]3;193.1222:[C]1[C][C][C]([C]OC([C])=O)[C]([C][C])[C]1[C];195.1384:[C]1[C][C][C]([C]OC([C])=O)[C]([C][C])[C]1[C];199.1472:[C]([C])C1([C])[C]2[C][C][C]3[C]=[C]C2([C][C][C]1)[C]3;211.1456:[C]1[C][C]C([C][O])([C]OC([C])=O)[C]([C])[C]1[C];213.1642:[C]([C][C])C1([C])[C]2[C][C][C]3[C]=[C]C2([C][C][C]1)[C]3;271.1695:[C]1[C][C]2[C]([C])[C]([C][C]C32[C]=[C]C1([C])[C]3)[C][C]OC([C])=O;285.185:[C]1[C][C]2C([C])([C])[C]([C][C]C32[C]=[C]C1([C])[C]3)[C][C]OC([C])=O;293.1862:[C]([C])C([C]OC([C])=O)([C]OC([C])=O)[C]1[C][C][C][C]C1([C])[C];312.2042:[C]1[C][C]C([C]O[C]=O)([C])[C]2[C][C]C34[C]=[C]C([C])([C][C][C]3C12[C])[C]4;317.2258:[C]1[C][C]2C([C])([C])[C]([C][C]C32[C]=[C]C1([C])[C]3)[C]([C][O])[C]OC([C])=O;318.2306:[C]1[C][C]2C([C])([C])[C]([C][C]C32[C]=[C]C1([C])[C]3)[C]([C][O])[C]OC([C])=O;335.236:[C]([C])C([C]OC([C])=O)([C]OC([C])=O)[C][C][C][C]1[C]=[C]C([C])([C][C])[C]1;336.2381:[C]([C])C([C]OC([C])=O)([C]OC([C])=O)[C]1[C][C][C]([C])[C]([C][C])C1([C])[C];338.258:[C]1[C][C]C([C]OC([C])=O)([C]OC([C])=O)[C]([C])C1([C])[C][C][C][C]([C])[C];354.2513:[C]1[C][C]C([C]O[C][C])([C]O[C][C])[C]2[C][C]C34[C]=[C]C([C])([C][C][C]3C12[C])[C]4;355.2617:[C]1[C][C]C([C]O[C][C])([C]O[C][C])[C]2[C][C]C34[C]=[C]C([C])([C][C][C]3C12[C])[C]4;356.2691:[C]1[C][C]C([C]O[C][C])([C]O[C][C])[C]2[C][C]C34[C]=[C]C([C])([C][C][C]3C12[C])[C]4;371.2577:[C]1[C][C]C([C]O[C][C])([C]OC([C])=O)[C]2[C][C]C34[C]=[C]C([C])([C][C][C]3C12[C])[C]4;372.2629:[C]1[C][C]C([C]O[C][C])([C]OC([C])=O)[C]2[C][C]C34[C]=[C]C([C])([C][C][C]3C12[C])[C]4 388.261359632 CNP0158796 C24H36O4 81.0703:[C6H9]+;91.0537:[C7H8-H]+;93.0701:[C7H9]+;95.0855:[C7H11]+;96.0881:[C7H11]+H+;105.0695:[C8H9]+;107.085:[C8H9+H]+H+;109.1012:[C8H12]+H+;117.0691:[C9H11-2H]+;119.0854:[C9H12-H]+;121.101:[C9H12]+H+;131.0858:[C10H13-2H]+;132.09:[C10H13-H]+;133.1015:[C10H14-H]+;135.1178:[C10H14]+H+;145.1012:[C11H15-2H]+;146.1032:[C7H11O3+2H]+H+;147.1172:[C11H16-H]+;158.104:[C8H13O3]+H+;159.1157:[C12H16-H]+;160.1204:[C8H13O3+2H]+H+;161.1328:[C12H17]+;171.1157:[C13H17-2H]+;173.1319:[C13H17]+;174.1337:[C13H17]+H+;175.1507:[C13H17+H]+H+;185.1314:[C14H19-2H]+;187.1476:[C14H20-H]+;189.1648:[C14H20]+H+;193.1222:[C12H19O2-2H]+;195.1384:[C12H19O2]+;199.1472:[C15H21-2H]+;211.1456:[C12H19O3]+;213.1642:[C16H23-2H]+;271.1695:[C18H25O2-2H]+;285.185:[C19H27O2-2H]+;293.1862:[C17H25O4]+;312.2042:[C21H30O2-2H]+;317.2258:[C20H29O3]+;318.2306:[C20H29O3]+H+;335.236:[C20H30O4]+H+;336.2381:[C20H31O4]+H+;338.258:[C20H32O4+H]+H+;354.2513:[C24H36O2-2H]+;355.2617:[C24H36O2-H]+;356.2691:[C24H36O2]+;371.2577:[C24H36O3-H]+;372.2629:[C24H36O3]+ UHFFFAOYSA ZVSBSKKKHHVDDC 601.7674773368859 81.0703_105.5;91.0537_61.1;93.0701_88.8;95.0855_188.7;96.0881_45.5;105.0695_116.6;107.085_43.3;109.1012_83.3;117.0691_26.6;119.0854_105.5;121.101_32.7;131.0858_138.8;132.09_32.2;133.1015_88.8;135.1178_61.1;145.1012_116.6;146.1032_22.2;147.1172_111.0;158.104_22.8;159.1157_88.8;160.1204_22.8;161.1328_44.4;171.1157_26.6;173.1319_52.2;174.1337_25.5;175.1507_27.2;185.1314_53.3;187.1476_25.5;189.1648_24.4;193.1222_122.1;195.1384_24.4;199.1472_47.2;211.1456_46.6;213.1642_30.0;271.1695_166.5;285.185_28.3;293.1862_40.5;312.2042_23.3;317.2258_105.5;318.2306_31.1;335.236_505.1;336.2381_127.7;338.258_22.8;354.2513_210.9;355.2617_172.1;356.2691_53.3;371.2577_444.0;372.2629_66.6 48 105 873 873_CNP0158796 0.7541020806844393 0.5065067724575605 InChI=1S/C24H36O4/c1-17(2)8-6-9-18(3)10-7-11-19(4)12-13-24-16-23(26)28-22(24)15-20(25)14-21(24)27-5/h8,10,12,21-22H,6-7,9,11,13-16H2,1-5H3 796.0;1539.0;1144.0;1439.0;1160.0;796.0;696.0;796.0;696.0;1244.0;1144.0;796.0;1244.0;1244.0;896.0;1268.0;1168.0;1044.0;1044.0;796.0;448.0;1160.0;1663.0;908.0;1563.0;1463.0;820.0;1244.0;720.0;1160.0;896.0;796.0;796.0;1056.0;1156.0 2 81.0703:[C]([C])C([C])=[C][C];83.0481:[C]([C][C]O[C])[C];85.065:[C]([C][C]O[C])[C];93.0701:[C][C][C]C([C])=[C][C];95.0855:[C]([C])C([C])=[C][C][C];96.0881:[C]([C])C([C])=[C][C][C];107.085:[C]([C][C]C([C])=[C])=[C][C];109.1012:[C]([C][C]C([C])=[C])=[C][C];121.101:[C]([C][C]C([C])=[C])=C([C])[C];135.1178:[C]([C])C([C])=[C][C][C]C([C])=[C];147.1172:[C][C][C]C([C])=[C][C][C]C([C])=[C];149.0228:C1([C][C][C]2[C]C(=O)O[C]2[C]1)=O;158.104:[C]([C])(C1([C])[C]C(=O)O[C]1)O[C];161.1328:[C]([C][C]C([C])=[C][C][C][C][C])=[C][C];174.1337:[C]([C][C]C([C])=[C][C][C]C([C])=[C])=[C][C];175.1507:[C]([C][C]C([C])=[C][C][C]C([C])=[C])=[C][C];189.1648:[C]([C][C]C([C])=[C][C][C]C([C])=[C][C])=[C][C];193.1222:[C]([C]=C([C])[C])[C]1[C]([C]C([C][C]1)=O)O[C];195.1384:[C]([C]=C([C])[C])[C]1[C]([C]C([C][C]1)=O)O[C];211.1456:[C]([C])C([C])=[C][C]C1([C]C(=O)O[C]1)[C]O[C];245.1548:[C]([C])C([C])=[C][C][C]C([C])=[C][C][C]1[C]C(=O)O[C]1[C];246.1567:[C]([C])C([C])=[C][C][C]C([C])=[C][C][C]1[C]C(=O)O[C]1[C];271.1695:[C]([C][C]C([C])=[C][C][C]C([C])=[C][C][C]1[C]C(=O)O[C]1)=[C][C];285.185:[C]([C][C]C([C])=[C][C][C]C([C])=[C][C][C]1[C]C(=O)O[C]1[C])=[C][C];293.1862:[C]([C][C]C([C])=[C][C]C12[C]C(=O)O[C]2[C]C([C][C]1O[C])=O)=[C];311.1992:[C]([C][C]C([C])=[C][C][C]C([C])=[C][C][C]1[C][C]C([C][C]1[O])=O)=C([C])[C];312.2042:[C]([C][C]C([C])=[C][C][C]C([C])=[C][C][C]1[C][C]C([C][C]1[O])=O)=C([C])[C];317.2258:[C]([C][C]C([C])=[C][C][C]C([C])=[C][C]C1([C]C(=O)O[C]1)[C]O[C])=[C][C];318.2306:[C]([C][C]C([C])=[C][C][C]C([C])=[C][C]C1([C]C(=O)O[C]1)[C]O[C])=[C][C];335.236:[C]([C])C([C])=[C][C][C]C([C])=[C][C]C12[C]C(=O)O[C]2[C]C([C][C]1O[C])=O;354.2513:[C]([C][C]C([C])=[C][C][C]C([C])=[C][C]C1([C][C]=O)[C]([C][C][C][C]1)O[C])=C([C])[C];355.2617:[C]([C][C]C([C])=[C][C][C]C([C])=[C][C]C1([C][C]=O)[C]([C][C][C][C]1)O[C])=C([C])[C];356.2691:[C]([C][C]C([C])=[C][C][C]C([C])=[C][C]C1([C][C]=O)[C]([C][C][C][C]1)O[C])=C([C])[C];371.2577:[C]([C][C]C([C])=[C][C][C]C([C])=[C][C]C1([C][C]=O)[C]([C]C([C][C]1)=O)O[C])=C([C])[C];372.2629:[C]([C][C]C([C])=[C][C][C]C([C])=[C][C]C1([C][C]=O)[C]([C]C([C][C]1)=O)O[C])=C([C])[C] 388.261359632 CNP0329435 C24H36O4 81.0703:[C6H10-H]+;83.0481:[C5H8O-H]+;85.065:[C5H8O]+H+;93.0701:[C7H11-2H]+;95.0855:[C7H12-H]+;96.0881:[C7H12]+;107.085:[C8H12-H]+;109.1012:[C8H12]+H+;121.101:[C9H14-H]+;135.1178:[C10H16-H]+;147.1172:[C11H17-2H]+;149.0228:[C8H7O3-2H]+;158.104:[C8H11O3+2H]+H+;161.1328:[C12H19-2H]+;174.1337:[C13H20-2H]+;175.1507:[C13H20-H]+;189.1648:[C14H22-H]+;193.1222:[C12H17O2]+;195.1384:[C12H17O2+H]+H+;211.1456:[C12H17O3+H]+H+;245.1548:[C16H23O2-2H]+;246.1567:[C16H23O2-H]+;271.1695:[C18H25O2-2H]+;285.185:[C19H27O2-2H]+;293.1862:[C17H22O4+2H]+H+;311.1992:[C21H29O2-2H]+;312.2042:[C21H29O2-H]+;317.2258:[C20H29O3]+;318.2306:[C20H29O3]+H+;335.236:[C20H29O4+H]+H+;354.2513:[C24H36O2-2H]+;355.2617:[C24H36O2-H]+;356.2691:[C24H36O2]+;371.2577:[C24H36O3-H]+;372.2629:[C24H36O3]+ UHFFFAOYSA BVBATFXPGBGFOQ 598.6217666196458 81.0703_105.5;83.0481_26.1;85.065_34.4;93.0701_88.8;95.0855_188.7;96.0881_45.5;107.085_43.3;109.1012_83.3;121.101_32.7;135.1178_61.1;147.1172_111.0;149.0228_99.9;158.104_22.8;161.1328_44.4;174.1337_25.5;175.1507_27.2;189.1648_24.4;193.1222_122.1;195.1384_24.4;211.1456_46.6;245.1548_188.7;246.1567_61.1;271.1695_166.5;285.185_28.3;293.1862_40.5;311.1992_55.5;312.2042_23.3;317.2258_105.5;318.2306_31.1;335.236_505.1;354.2513_210.9;355.2617_172.1;356.2691_53.3;371.2577_444.0;372.2629_66.6 35 105 873 873_CNP0329435 0.7530606947153384 0.5039498481779252 InChI=1S/C24H36O4/c1-16-12-23-11-8-21-22(4,20(23)7-6-19(16)13-23)9-5-10-24(21,14-27-17(2)25)15-28-18(3)26/h19-21H,1,5-15H2,2-4H3 1392.0;1056.0;1244.0;1492.0;1392.0;1392.0;1392.0;1408.0;1308.0;1392.0;796.0;696.0;1244.0;1244.0;1392.0;1256.0;908.0;796.0;1056.0;1056.0;696.0;1144.0;1244.0;1256.0;1492.0;796.0;1686.0;1586.0;1486.0;843.0;1056.0;743.0;1492.0;1256.0;1392.0;1244.0;1044.0;1044.0;1144.0;1244.0;796.0;696.0;1244.0;1044.0;1244.0 2 81.0703:C(=[C])([C])[C]([C])[C];91.0537:C1(=[C])[C][C]([C][C]1)[C];93.0701:C1(=[C])[C][C][C][C]1[C];95.0855:[C][C][C]([C])C(=[C])[C];96.0881:[C]([C][C])[C]([C])[C][C];105.0695:[C]1[C][C]2[C][C]([C][C]2)[C]1;107.085:[C]1[C][C]2[C][C]([C][C]2)[C]1;109.1012:[C]([C][C]([C])C(=[C])[C])[C];119.0854:[C]1[C][C]2[C][C]([C]C2=[C])[C]1;121.101:[C]1[C][C]2[C][C]([C]C2=[C])[C]1;132.09:C([C])(=O)O[C][C]([C])[C][O];133.1015:[C]1[C][C]2[C]C([C])([C]C2=[C])[C]1;135.1178:[C]1[C][C]2[C]C([C])([C]C2=[C])[C]1;146.1032:[C]([C])[C]([C][O])[C]OC([C])=O;147.1172:[C]1[C][C]2[C]C([C][C])([C]C2=[C])[C]1;158.104:[C][C][C][C]([C][O])[C]OC([C])=O;159.1157:[C]1[C][C][C]([C])[C]C12[C]C(=[C])[C][C]2;160.1204:[C][C][C][C]([C][O])[C]OC([C])=O;161.1328:C1(=[C])[C][C]([C][C]1[C])[C]([C])[C]([C])[C];171.1157:[C]1[C][C]2[C]C3([C][C][C][C][C]13)[C]C2=[C];173.1319:[C]1[C][C]2[C]C3([C][C][C][C][C]13)[C]C2=[C];174.1337:[C]1[C][C]2[C]C3([C][C][C][C][C]13)[C]C2=[C];175.1507:[C]1[C][C]2[C]C3([C][C][C][C][C]13)[C]C2=[C];185.1314:[C]1[C][C]2[C]C3([C][C][C][C]([C])[C]13)[C]C2=[C];187.1476:[C]1[C][C]2[C]C3([C][C][C][C]([C])[C]13)[C]C2=[C];189.1648:[C]1[C][C]2[C]C3([C][C][C][C]([C])[C]13)[C]C2=[C];193.1222:[C]1[C][C][C]([C]OC([C])=O)[C]([C][C])[C]1[C];195.1384:[C]1[C][C][C]([C]OC([C])=O)[C]([C][C])[C]1[C];199.1472:[C]1[C][C]2[C]C3([C][C][C][C]([C][C])[C]13)[C]C2=[C];211.1456:[C]1[C][C]C([C][O])([C]OC([C])=O)[C]([C])[C]1[C];213.1642:[C]1[C][C]2[C]C3([C][C][C][C]([C][C][C])[C]13)[C]C2=[C];271.1695:[C]1[C][C]2[C]C3([C][C][C]([C]([C])[C]13)[C][C]OC([C])=O)[C]C2=[C];285.185:[C]1[C][C]2[C]C3([C][C][C](C([C])([C])[C]13)[C][C]OC([C])=O)[C]C2=[C];293.1862:[C]1[C][C]C([C]OC([C])=O)([C]OC([C])=O)[C]2[C][C][C][C]C12[C];312.2042:[C]1[C][C]2[C]C3([C][C][C]4C([C])([C][C][C]C4([C]O[C]=O)[C])[C]13)[C]C2=[C];317.2258:[C]1[C][C]2[C]C3([C][C][C](C([C])([C])[C]13)[C]([C][O])[C]OC([C])=O)[C]C2=[C];318.2306:[C]1[C][C]2[C]C3([C][C][C](C([C])([C])[C]13)[C]([C][O])[C]OC([C])=O)[C]C2=[C];335.236:[C]1[C][C][C][C]2[C][C][C]3C([C])([C][C][C]C3([C]O[C]=O)[C]OC([C])=O)[C]12;336.2381:[C]1[C][C][C][C]2[C][C][C]3C([C])([C][C][C]C3([C]O[C]=O)[C]OC([C])=O)[C]12;338.258:[C]([C][C][C])[C]C1([C])[C][C][C]C([C]OC([C])=O)([C]OC([C])=O)[C]1[C][C];354.2513:[C]1[C][C]2[C]C3([C][C][C]4C([C])([C][C][C]C4([C]O[C][C])[C]O[C][C])[C]13)[C]C2=[C];355.2617:[C]1[C][C]2[C]C3([C][C][C]4C([C])([C][C][C]C4([C]O[C][C])[C]O[C][C])[C]13)[C]C2=[C];356.2691:[C]1[C][C]2[C]C3([C][C][C]4C([C])([C][C][C]C4([C]O[C][C])[C]O[C][C])[C]13)[C]C2=[C];371.2577:[C]1[C][C]2[C]C3([C][C][C]4C([C])([C][C][C]C4([C]O[C][C])[C]OC([C])=O)[C]13)[C]C2=[C];372.2629:[C]1[C][C]2[C]C3([C][C][C]4C([C])([C][C][C]C4([C]O[C][C])[C]OC([C])=O)[C]13)[C]C2=[C] 388.261359632 CNP0295996 C24H36O4 81.0703:[C6H9]+;91.0537:[C7H8-H]+;93.0701:[C7H9]+;95.0855:[C7H11]+;96.0881:[C7H12]+;105.0695:[C8H10-H]+;107.085:[C8H10]+H+;109.1012:[C8H12]+H+;119.0854:[C9H12-H]+;121.101:[C9H12]+H+;132.09:[C6H9O3+2H]+H+;133.1015:[C10H14-H]+;135.1178:[C10H14]+H+;146.1032:[C7H11O3+2H]+H+;147.1172:[C11H16-H]+;158.104:[C8H13O3]+H+;159.1157:[C12H16-H]+;160.1204:[C8H13O3+2H]+H+;161.1328:[C12H17]+;171.1157:[C13H17-2H]+;173.1319:[C13H17]+;174.1337:[C13H17]+H+;175.1507:[C13H17+H]+H+;185.1314:[C14H19-2H]+;187.1476:[C14H20-H]+;189.1648:[C14H20]+H+;193.1222:[C12H19O2-2H]+;195.1384:[C12H19O2]+;199.1472:[C15H21-2H]+;211.1456:[C12H19O3]+;213.1642:[C16H23-2H]+;271.1695:[C18H25O2-2H]+;285.185:[C19H27O2-2H]+;293.1862:[C17H25O4]+;312.2042:[C21H30O2-2H]+;317.2258:[C20H29O3]+;318.2306:[C20H29O3]+H+;335.236:[C20H29O4+H]+H+;336.2381:[C20H29O4+2H]+H+;338.258:[C20H32O4+H]+H+;354.2513:[C24H36O2-2H]+;355.2617:[C24H36O2-H]+;356.2691:[C24H36O2]+;371.2577:[C24H36O3-H]+;372.2629:[C24H36O3]+ UHFFFAOYSA LJCYZJMRTBBISC 595.5998316473623 81.0703_105.5;91.0537_61.1;93.0701_88.8;95.0855_188.7;96.0881_45.5;105.0695_116.6;107.085_43.3;109.1012_83.3;119.0854_105.5;121.101_32.7;132.09_32.2;133.1015_88.8;135.1178_61.1;146.1032_22.2;147.1172_111.0;158.104_22.8;159.1157_88.8;160.1204_22.8;161.1328_44.4;171.1157_26.6;173.1319_52.2;174.1337_25.5;175.1507_27.2;185.1314_53.3;187.1476_25.5;189.1648_24.4;193.1222_122.1;195.1384_24.4;199.1472_47.2;211.1456_46.6;213.1642_30.0;271.1695_166.5;285.185_28.3;293.1862_40.5;312.2042_23.3;317.2258_105.5;318.2306_31.1;335.236_505.1;336.2381_127.7;338.258_22.8;354.2513_210.9;355.2617_172.1;356.2691_53.3;371.2577_444.0;372.2629_66.6 45 105 873 873_CNP0295996 0.7746663633098779 0.4994534957297352 InChI=1S/C24H36O4/c1-21-10-6-18-23(3)9-5-8-22(2,16-28-20(26)14-19(25)27-4)17(23)7-11-24(18,15-21)13-12-21/h12-13,17-18H,5-11,14-16H2,1-4H3 1256.0;1256.0;1056.0;1492.0;1392.0;1392.0;1392.0;1044.0;1144.0;1044.0;1244.0;796.0;696.0;1244.0;1144.0;796.0;696.0;1592.0;1492.0;796.0;1539.0;1492.0;1392.0;1392.0;1256.0;1244.0;1044.0;1044.0;1144.0;1244.0;796.0;696.0;1244.0;1044.0;1244.0;1256.0;1244.0;1244.0;1244.0;1392.0;896.0;1256.0;1392.0;1392.0;1492.0;1686.0;1586.0;1486.0;843.0;743.0 2 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388.261359632 CNP0159665 C24H36O4 81.0703:[C6H11-2H]+;83.0481:[C5H9O-2H]+;85.065:[C5H9O]+;91.0537:[C7H8-H]+;93.0701:[C7H9]+;95.0855:[C7H11]+;96.0881:[C7H11]+H+;105.0695:[C8H9]+;107.085:[C8H9+H]+H+;109.1012:[C8H13]+;117.0691:[C9H11-2H]+;119.0854:[C9H12-H]+;121.101:[C9H12]+H+;131.0858:[C10H13-2H]+;132.09:[C10H13-H]+;133.1015:[C10H14-H]+;135.1178:[C10H14]+H+;145.1012:[C11H15-2H]+;146.1032:[C11H15-H]+;147.1172:[C11H16-H]+;158.104:[C8H12O3+H]+H+;159.1157:[C12H16-H]+;160.1204:[C12H16]+;161.1328:[C12H17]+;165.1261:[C11H19O-2H]+;171.1157:[C13H17-2H]+;173.1319:[C13H17]+;174.1337:[C13H17]+H+;175.1507:[C13H17+H]+H+;185.1314:[C14H19-2H]+;187.1476:[C14H20-H]+;189.1648:[C14H20]+H+;193.1222:[C12H19O2-2H]+;195.1384:[C12H19O2]+;199.1472:[C15H21-2H]+;211.1456:[C12H16O3+2H]+H+;213.1642:[C16H23-2H]+;271.1695:[C18H25O2-2H]+;285.185:[C19H27O2-2H]+;293.1862:[C17H25O4]+;312.2042:[C21H30O2-2H]+;317.2258:[C20H26O3+2H]+H+;335.236:[C20H31O4]+;336.2381:[C20H31O4]+H+;338.258:[C20H32O4+H]+H+;354.2513:[C24H36O2-2H]+;355.2617:[C24H36O2-H]+;356.2691:[C24H36O2]+;371.2577:[C24H36O3-H]+;372.2629:[C24H36O3]+ UHFFFAOYSA DQCRZJQGGSLGJE 590.285757695655 81.0703_105.5;83.0481_26.1;85.065_34.4;91.0537_61.1;93.0701_88.8;95.0855_188.7;96.0881_45.5;105.0695_116.6;107.085_43.3;109.1012_83.3;117.0691_26.6;119.0854_105.5;121.101_32.7;131.0858_138.8;132.09_32.2;133.1015_88.8;135.1178_61.1;145.1012_116.6;146.1032_22.2;147.1172_111.0;158.104_22.8;159.1157_88.8;160.1204_22.8;161.1328_44.4;165.1261_22.8;171.1157_26.6;173.1319_52.2;174.1337_25.5;175.1507_27.2;185.1314_53.3;187.1476_25.5;189.1648_24.4;193.1222_122.1;195.1384_24.4;199.1472_47.2;211.1456_46.6;213.1642_30.0;271.1695_166.5;285.185_28.3;293.1862_40.5;312.2042_23.3;317.2258_105.5;335.236_505.1;336.2381_127.7;338.258_22.8;354.2513_210.9;355.2617_172.1;356.2691_53.3;371.2577_444.0;372.2629_66.6 50 105 873 873_CNP0159665 0.751350586236169 0.4766499981428267 InChI=1S/C24H38O4/c1-5-9-11-17(7-3)15-19-13-14-20(23(25)26)22(24(27)28)21(19)16-18(8-4)12-10-6-2/h13-14,17-18H,5-12,15-16H2,1-4H3,(H,25,26)(H,27,28)/p-2 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81.0703:[C]([C])[C][C][c][c];93.0701:[C]([C])[C][C][c][c][c];95.0855:[C]([C])[C]([C])[C][c][c];96.0881:[C]([C])[C]([C][C][C])[C];107.085:[C]([C])[C]([C])[C][c][c][c];109.1012:[C]([C])[C]([C][C])[C][c][c];121.101:[C]([C])[C]([C][C])[C][c][c][c];135.1178:[C]([C])[C]([C][C][C])[C][c][c][c];161.1328:[C]([C])[C][C][C]([C][C])[C][c][c][c][c];165.1261:[C]([C])[C][C][C]([C][C])[C][c][c][C]=O;175.1507:[C]([C])[C][C][C]([C][C])[C][c]c([c][c])[C];193.1222:[C]([C])[C]([C][C][C])[C][c][c][c][c]C(=O)[O-];195.1384:[C]([C])[C][C][C]([C][C])[C]c([c])[c]C(=O)[O-];243.1374:[C]([C])[C][C][C]([C][C])[C]c1c([c][c][c]c1C(=O)[O-])[C];245.1548:[C]([C])[C][C][C]([C][C])[C]c1c([c][c][c]c1C(=O)[O-])[C];246.1567:[C]([C])[C][C][C]([C][C])[C]c1c([c][c][c]c1C(=O)[O-])[C];285.185:[C]([C])[C][C][C]([C][C])[C]c1c([c][c][c]c1C(=O)[O-])[C][C][C][C];317.2258:[C]([C])[C][C][C]([C][C])[C]c1c([c][c]c(c1C(=O)[O-])[C]=O)[C][C][C][C];318.2306:[C]([C])[C][C][C]([C][C])[C]c1c([c][c]c(c1C(=O)[O-])[C]=O)[C][C][C][C];335.236:[C]([C])[C][C][C]([C][C])[C]c([c][C][C]([C][C])[C][C])c([c]C(=O)[O-])C(=O)[O-];336.2381:[C]([C])[C][C][C]([C][C])[C]c([c][C][C]([C][C])[C][C])c([c]C(=O)[O-])C(=O)[O-];354.2513:[C]([C])[C][C][C]([C][C])[C]c1[c][c]c(c(c1[C][C]([C][C])[C][C][C][C])[C]=O)[C]=O;355.2617:[C]([C])[C][C][C]([C][C])[C]c1[c][c]c(c(c1[C][C]([C][C])[C][C][C][C])[C]=O)[C]=O;356.2691:[C]([C])[C][C][C]([C][C])[C]c1[c][c]c(c(c1[C][C]([C][C])[C][C][C][C])[C]=O)[C]=O;371.2577:[C]([C])[C][C][C]([C][C])[C]c1[c][c]c(c(c1[C][C]([C][C])[C][C][C][C])C(=O)[O-])[C]=O;372.2629:[C]([C])[C][C][C]([C][C])[C]c1[c][c]c(c(c1[C][C]([C][C])[C][C][C][C])C(=O)[O-])[C]=O 388.26245679182 CNP0090066 C24H36O4-2 81.0703:[C6H9]+;93.0701:[C7H10-H]+;95.0855:[C7H11]+;96.0881:[C7H14-2H]+;107.085:[C8H12-H]+;109.1012:[C8H13]+;121.101:[C9H14-H]+;135.1178:[C10H16-H]+;161.1328:[C12H19-2H]+;165.1261:[C11H17O]+;175.1507:[C13H21-2H]+;193.1222:[C12H16O2]+H+;195.1384:[C12H17O2+H]+H+;243.1374:[C16H21O2-2H]+;245.1548:[C16H21O2]+;246.1567:[C16H21O2]+H+;285.185:[C19H27O2-2H]+;317.2258:[C20H27O3+H]+H+;318.2306:[C20H27O3+2H]+H+;335.236:[C20H29O4+H]+H+;336.2381:[C20H29O4+2H]+H+;354.2513:[C24H36O2-2H]+;355.2617:[C24H36O2-H]+;356.2691:[C24H36O2]+;371.2577:[C24H36O3-H]+;372.2629:[C24H36O3]+ UHFFFAOYSA XZYRJVLKSRQAGD 563.3351407387499 81.0703_105.5;93.0701_88.8;95.0855_188.7;96.0881_45.5;107.085_43.3;109.1012_83.3;121.101_32.7;135.1178_61.1;161.1328_44.4;165.1261_22.8;175.1507_27.2;193.1222_122.1;195.1384_24.4;243.1374_36.6;245.1548_188.7;246.1567_61.1;285.185_28.3;317.2258_105.5;318.2306_31.1;335.236_505.1;336.2381_127.7;354.2513_210.9;355.2617_172.1;356.2691_53.3;371.2577_444.0;372.2629_66.6 26 105 873 873_CNP0090066 0.6925633543751079 0.4728654094093363 InChI=1S/C24H36O4/c1-5-7-19(25)27-13-15-8-9-18(24(4)11-6-10-23(2,3)14-24)16-12-17-21(20(15)16)28-22(17)26/h15,17,20-21H,5-14H2,1-4H3 1244.0;1504.0;1291.0;1768.0;1091.0;460.0;1856.0;1780.0;1244.0;1144.0;1516.0;1856.0;1244.0;796.0;796.0;696.0;1244.0;796.0;1408.0;808.0;1539.0;1592.0;360.0;360.0;1408.0;1592.0;1663.0;1563.0;1463.0;820.0;1504.0;720.0;1492.0;1492.0;1044.0;1144.0 2 81.0703:[C]([C][C])[C]([C])[C];83.0481:[C]([C])[C][C]O[C];85.065:[C]([C])[C][C]O[C];89.0595:[C]([C])[C]C(=O)[O];93.0701:[C][C][C][C]([C])[C][C];95.0496:[C]1[C][C]([C][C]1)[C]=O;95.0855:C([C])([C])([C])[C][C][C];96.0881:C([C])([C])([C])[C][C][C];107.085:[C][C][C]C([C])([C])[C][C];109.1012:[C]1[C][C][C]([C])[C][C]1[C];121.101:[C]1[C][C]C([C])([C][C]1[C])[C];125.0959:[C]([C])[C][C]O[C][C][C][C];135.1178:[C]1[C][C]C([C])([C][C]1[C])[C][C];158.104:[C]([C])[C]C(=O)O[C][C][C][C][O];175.1507:[C]1[C][C]C([C])([C]C1([C])[C])[C]=[C][C][C];189.1648:[C]1[C][C]C([C])([C]C1([C])[C])C([C])=[C][C][C];193.1222:[C]([C])[C]C(=O)O[C][C]1[C][C][C]=C([C])[C]1;195.1384:[C]([C])[C]C(=O)O[C][C]1[C][C][C]=C([C])[C]1;203.1431:[C]1[C][C]C([C])([C]C1([C])[C])[C]=[C][C][C][C]=O;211.1456:[C]([C])[C]C(=O)O[C][C]([C])[C]1[C][C][C][C]1[O];229.1612:[C]1[C][C]C([C])([C]C1([C])[C])[C]=C2[C][C]([C][C]2)[C]=O;243.1374:[C]1[C][C][C]2C([C][C]3[C]2OC3=O)=C1C([C])([C][C][C])[C];245.1548:[C]1[C][C]C([C])([C]C1([C])[C])[C]=C2[C][C]3[C]([C]2)OC3=O;246.1567:[C]1[C][C]C([C])([C]C1([C])[C])[C]=C2[C][C]3[C]([C]2)OC3=O;257.1534:[C]1[C][C][C]2C([C][C]3[C]2OC3=O)=C1[C]([C])[C]C([C])([C])[C];271.1695:[C]1[C][C][C]2C([C][C]3[C]2OC3=O)=C1C4([C])[C][C][C][C]([C])[C]4;285.185:[C]1[C][C]([C])[C]2C([C][C]3[C]2OC3=O)=C1C4([C])[C][C][C][C]([C])[C]4;293.1862:[C]([C])[C]C(=O)O[C][C][C]1C([C][C]2[C]1OC2=O)=C([C])[C]([C])[C];317.2258:[C]1[C][C]([C][O])[C]2C([C][C]3[C]2OC3=O)=C1C4([C])[C][C][C]C([C])([C])[C]4;318.2306:[C]1[C][C]([C][O])[C]2C([C][C]3[C]2OC3=O)=C1C4([C])[C][C][C]C([C])([C])[C]4;335.236:[C]([C])[C]C(=O)O[C][C][C]1C([C][C]2[C]1OC2=O)=C([C])C([C])([C][C][C])[C];354.2513:[C]([C])[C][C]O[C][C]1[C][C]C(=C2[C][C]([C][C]12)[C]=O)C3([C])[C][C][C]C([C])([C])[C]3;355.2617:[C]([C])[C][C]O[C][C]1[C][C]C(=C2[C][C]([C][C]12)[C]=O)C3([C])[C][C][C]C([C])([C])[C]3;356.2691:[C]([C])[C][C]O[C][C]1[C][C]C(=C2[C][C]([C][C]12)[C]=O)C3([C])[C][C][C]C([C])([C])[C]3;371.2577:[C]([C])[C]C(=O)O[C][C]1[C][C]C(=C2[C][C]([C][C]12)[C]=O)C3([C])[C][C][C]C([C])([C])[C]3;372.2629:[C]([C])[C]C(=O)O[C][C]1[C][C]C(=C2[C][C]([C][C]12)[C]=O)C3([C])[C][C][C]C([C])([C])[C]3 388.261359632 CNP0144861 C24H36O4 81.0703:[C6H11-2H]+;83.0481:[C5H9O-2H]+;85.065:[C5H9O]+;89.0595:[C4H7O2+H]+H+;93.0701:[C7H11-2H]+;95.0496:[C6H5O+H]+H+;95.0855:[C7H13-2H]+;96.0881:[C7H13-H]+;107.085:[C8H13-2H]+;109.1012:[C8H14-H]+;121.101:[C9H14-H]+;125.0959:[C8H14O-H]+;135.1178:[C10H16-H]+;158.104:[C8H12O3+H]+H+;175.1507:[C13H20-H]+;189.1648:[C14H22-H]+;193.1222:[C12H17O2]+;195.1384:[C12H17O2+H]+H+;203.1431:[C14H20O-H]+;211.1456:[C12H17O3+H]+H+;229.1612:[C16H22O-H]+;243.1374:[C16H21O2-2H]+;245.1548:[C16H22O2-H]+;246.1567:[C16H22O2]+;257.1534:[C17H23O2-2H]+;271.1695:[C18H24O2-H]+;285.185:[C19H26O2-H]+;293.1862:[C17H22O4+2H]+H+;317.2258:[C20H29O3]+;318.2306:[C20H29O3]+H+;335.236:[C20H28O4+2H]+H+;354.2513:[C24H36O2-2H]+;355.2617:[C24H36O2-H]+;356.2691:[C24H36O2]+;371.2577:[C24H36O3-H]+;372.2629:[C24H36O3]+ UHFFFAOYSA YPAWZAVNLSHCSY 558.8622742011942 81.0703_105.5;83.0481_26.1;85.065_34.4;89.0595_28.9;93.0701_88.8;95.0496_27.8;95.0855_188.7;96.0881_45.5;107.085_43.3;109.1012_83.3;121.101_32.7;125.0959_47.7;135.1178_61.1;158.104_22.8;175.1507_27.2;189.1648_24.4;193.1222_122.1;195.1384_24.4;203.1431_27.8;211.1456_46.6;229.1612_28.9;243.1374_36.6;245.1548_188.7;246.1567_61.1;257.1534_25.0;271.1695_166.5;285.185_28.3;293.1862_40.5;317.2258_105.5;318.2306_31.1;335.236_505.1;354.2513_210.9;355.2617_172.1;356.2691_53.3;371.2577_444.0;372.2629_66.6 36 105 873 873_CNP0144861 0.7366363552805951 0.4688999886514606 InChI=1S/C24H36O4/c1-19(2)10-7-11-20(3)12-8-13-21(4)14-9-15-24(18-28-23(6)26)16-17-27-22(5)25/h10,12,14,16-18H,7-9,11,13,15H2,1-6H3 796.0;908.0;1160.0;796.0;696.0;796.0;696.0;808.0;708.0;796.0;1172.0;896.0;908.0;1091.0;1091.0;796.0;448.0;1160.0;1686.0;1586.0;1486.0;843.0;743.0;1160.0;896.0;796.0;796.0;708.0;908.0 2 81.0703:[C]([C])C([C])=[C][C];93.0701:[C][C][C]C([C])=[C][C];95.0855:[C]([C])C([C])=[C][C][C];96.0881:[C]([C])C([C])=[C][C][C];107.085:[C]([C][C]C([C])=[C])=[C][C];109.1012:[C]([C][C]C([C])=[C])=[C][C];121.101:[C]([C][C]C([C])=[C])=C([C])[C];135.1178:[C]([C])C([C])=[C][C][C]C([C])=[C];147.1172:[C][C][C]C([C])=[C][C][C]C([C])=[C];161.1328:[C][C][C]C([C])=[C][C][C]C([C])=[C][C];174.1337:[C]([C][C]C([C])=[C][C][C]C([C])=[C])=[C][C];175.1507:[C]([C][C]C([C])=[C][C][C]C([C])=[C])=[C][C];189.1648:[C]([C][C]C([C])=[C][C][C]C([C])=[C][C])=[C][C];193.1222:[C]([C][C]C([C]=[C])=[C]OC([C])=O)=C([C])[C];195.1384:[C]([C][C]C([C]=[C])=[C]OC([C])=O)=C([C])[C];211.1456:[C]([C][C]C([C]=[C][O])=[C]OC([C])=O)=C([C])[C];245.1548:[C]([C][C]C([C])=[C][C][C]C([C]=[C])=[C]OC([C])=O)=[C][C];246.1567:[C]([C][C]C([C])=[C][C][C]C([C]=[C])=[C]OC([C])=O)=[C][C];285.185:[C][C][C]C([C])=[C][C][C]C([C])=[C][C][C]C([C]=[C])=[C]OC([C])=O;293.1862:[C]([C][C]C([C])=[C][C][C]C([C]=[C]OC([C])=O)=[C]OC([C])=O)=[C];312.2042:[C]([C][C]C([C])=[C][C][C]C([C])=[C][C][C]C([C]=[C])=[C]OC([C])=O)=[C][C];317.2258:[C]([C])C([C])=[C][C][C]C([C])=[C][C][C]C([C]=[C]O[C][C])=[C]OC([C])=O;318.2306:[C]([C])C([C])=[C][C][C]C([C])=[C][C][C]C([C]=[C]O[C][C])=[C]OC([C])=O;335.236:[C]([C])C([C])=[C][C][C]C([C])=[C][C][C]C([C]=[C]OC([C])=O)=[C]OC([C])=O;354.2513:[C]([C][C]C([C])=[C][C][C]C([C])=[C][C][C]C([C]=[C]O[C][C])=[C]O[C][C])=C([C])[C];355.2617:[C]([C][C]C([C])=[C][C][C]C([C])=[C][C][C]C([C]=[C]O[C][C])=[C]O[C][C])=C([C])[C];356.2691:[C]([C][C]C([C])=[C][C][C]C([C])=[C][C][C]C([C]=[C]O[C][C])=[C]O[C][C])=C([C])[C];371.2577:[C]([C][C]C([C])=[C][C][C]C([C])=[C][C][C]C([C]=[C]O[C][C])=[C]OC([C])=O)=C([C])[C];372.2629:[C]([C][C]C([C])=[C][C][C]C([C])=[C][C][C]C([C]=[C]O[C][C])=[C]OC([C])=O)=C([C])[C] 388.261359632 CNP0232355 C24H36O4 81.0703:[C6H10-H]+;93.0701:[C7H11-2H]+;95.0855:[C7H12-H]+;96.0881:[C7H12]+;107.085:[C8H12-H]+;109.1012:[C8H12]+H+;121.101:[C9H14-H]+;135.1178:[C10H16-H]+;147.1172:[C11H17-2H]+;161.1328:[C12H19-2H]+;174.1337:[C13H20-2H]+;175.1507:[C13H20-H]+;189.1648:[C14H22-H]+;193.1222:[C12H16O2]+H+;195.1384:[C12H16O2+2H]+H+;211.1456:[C12H16O3+2H]+H+;245.1548:[C16H22O2-H]+;246.1567:[C16H22O2]+;285.185:[C19H27O2-2H]+;293.1862:[C17H22O4+2H]+H+;312.2042:[C21H30O2-2H]+;317.2258:[C20H29O3]+;318.2306:[C20H29O3]+H+;335.236:[C20H29O4+H]+H+;354.2513:[C24H36O2-2H]+;355.2617:[C24H36O2-H]+;356.2691:[C24H36O2]+;371.2577:[C24H36O3-H]+;372.2629:[C24H36O3]+ UHFFFAOYSA JPYKBSDTHJGBJW 554.1756889301774 81.0703_105.5;93.0701_88.8;95.0855_188.7;96.0881_45.5;107.085_43.3;109.1012_83.3;121.101_32.7;135.1178_61.1;147.1172_111.0;161.1328_44.4;174.1337_25.5;175.1507_27.2;189.1648_24.4;193.1222_122.1;195.1384_24.4;211.1456_46.6;245.1548_188.7;246.1567_61.1;285.185_28.3;293.1862_40.5;312.2042_23.3;317.2258_105.5;318.2306_31.1;335.236_505.1;354.2513_210.9;355.2617_172.1;356.2691_53.3;371.2577_444.0;372.2629_66.6 29 105 873 873_CNP0232355 0.6965023805364123 0.4676262156901639 InChI=1S/C24H36O4/c1-23(19-24(2)21(27-28-23)18-22(25)26-24)17-13-8-6-4-3-5-7-10-14-20-15-11-9-12-16-20/h9,11-12,15-16,21H,3-8,10,13-14,17-19H2,1-2H3 1256.0;1042.0;854.0;842.0;1156.0;348.0;448.0;1551.0;1256.0;896.0;348.0;448.0;1256.0;348.0;448.0;1042.0;448.0;348.0;1930.0;448.0;1324.0;1224.0;448.0;1324.0;348.0;1426.0;820.0;720.0;606.0;1054.0;506.0;448.0;348.0;448.0;348.0;348.0;1268.0;1068.0 2 81.0703:[C]([C])[C][C][C][C];83.0481:[C]([C])[C][C]([C])[O];85.065:[C]([C])[C][C]([C])[O];89.0595:[C]([C])[C]([C])O[O];91.0537:[c]1[c][c][c]c([C])[c]1;93.0701:[c]1[c][c][c]c([C])[c]1;95.0496:[C]1[C][C]OC1([C])[C];95.0855:[C]([C])[C][C][C][C][C];96.0881:[C]([C][C])[C][C][C][C];105.0695:[c]1[c][c][c]c([C][C])[c]1;107.085:[c]1[c][c][c]c([C][C])[c]1;109.1012:[C]([C])[C][C][C][C]([C])[C];119.0854:[C]([C])[C]c1[c][c][c][c][c]1;121.101:[C]([C])[C]c1[c][c][c][c][c]1;125.0959:[C]([C])[C][C][C]C([C])([C])[O];132.09:[C]([C])[C][C]c1[c][c][c][c][c]1;133.1015:[C]([C])[C][C]c1[c][c][c][c][c]1;135.1178:[C]([C])[C][C]c1[c][c][c][c][c]1;146.1032:[C]([C])[C][C][C]c1[c][c][c][c][c]1;147.1172:[C]([C])[C][C][C]c1[c][c][c][c][c]1;158.104:[C]1[C]C(=O)OC1([C])[C][C]([C])[O];160.1204:[C][C][C][C][C][C]c1[c][c][c][c][c]1;161.1328:[C][C][C][C][C][C]c1[c][c][c][c][c]1;174.1337:[C]([C][C][C][C][C]c1[c][c][c][c][c]1)[C];175.1507:[C]([C][C][C][C][C]c1[c][c][c][c][c]1)[C];189.1648:[C]([C][C][C][C][C]c1[c][c][c][c][c]1)[C][C];193.1222:[C]([C])[C][C][C]([C])[C]C1([C])[C][C]C(=O)O1;195.1384:[C]([C])[C][C][C]([C])[C]C1([C])[C][C]C(=O)O1;211.1456:[C]([C])[C][C]C([C])([C]C1([C])[C][C]C(=O)O1)[O];318.2306:[C]([C][C][C][C][C][c][c])[C][C][C][C]C([C])([C]C1([C])[C][C]C(=O)O1)[O];335.236:[C]([C][C][C][C][C][c][c])[C][C][C][C]C1([C])[C]C2([C])[C]([C]C(=O)O2)OO1;336.2381:[C]([C][C][C][C][C][c][c])[C][C][C][C]C1([C])[C]C2([C])[C]([C]C(=O)O2)OO1;338.258:[C]([C][C][C][C][C][c][c])[C][C][C][C]C1([C])[C]C2([C])[C]([C]C(=O)O2)OO1;354.2513:[C]([C][C][C][C][C]c1[c][c][c][c][c]1)[C][C][C][C]C([C])([C][C]([C])[C][C][C]=O)[O];355.2617:[C]([C][C][C][C][C]c1[c][c][c][c][c]1)[C][C][C][C][C]([C])[C]C2([C])[C][C]C(=O)O2;356.2691:[C]([C][C][C][C][C]c1[c][c][c][c][c]1)[C][C][C][C][C]([C])[C]C2([C])[C][C]C(=O)O2;371.2577:[C]([C][C][C][C][C]c1[c][c][c][c][c]1)[C][C][C][C]C([C])([C]C2([C])[C][C]C(=O)O2)[O];372.2629:[C]([C][C][C][C][C]c1[c][c][c][c][c]1)[C][C][C][C]C([C])([C]C2([C])[C][C]C(=O)O2)[O] 388.261359632 CNP0407146 C24H36O4 81.0703:[C6H11-2H]+;83.0481:[C5H9O-2H]+;85.065:[C5H9O]+;89.0595:[C4H7O2+H]+H+;91.0537:[C7H7]+;93.0701:[C7H7+H]+H+;95.0496:[C6H8O-H]+;95.0855:[C7H13-2H]+;96.0881:[C7H14-2H]+;105.0695:[C8H9]+;107.085:[C8H9+H]+H+;109.1012:[C8H15-2H]+;119.0854:[C9H11]+;121.101:[C9H11+H]+H+;125.0959:[C8H15O-2H]+;132.09:[C10H13-H]+;133.1015:[C10H13]+;135.1178:[C10H13+H]+H+;146.1032:[C11H15-H]+;147.1172:[C11H15]+;158.104:[C8H11O3+2H]+H+;160.1204:[C12H17-H]+;161.1328:[C12H17]+;174.1337:[C13H19-H]+;175.1507:[C13H19]+;189.1648:[C14H21]+;193.1222:[C12H19O2-2H]+;195.1384:[C12H19O2]+;211.1456:[C12H19O3]+;318.2306:[C20H32O3-2H]+;335.236:[C20H32O4-H]+;336.2381:[C20H32O4]+;338.258:[C20H32O4+H]+H+;354.2513:[C24H36O2-2H]+;355.2617:[C24H36O2-H]+;356.2691:[C24H36O2]+;371.2577:[C24H36O3-H]+;372.2629:[C24H36O3]+ UHFFFAOYSA LBCVLXZWFGNXOB 552.6702634120466 81.0703_105.5;83.0481_26.1;85.065_34.4;89.0595_28.9;91.0537_61.1;93.0701_88.8;95.0496_27.8;95.0855_188.7;96.0881_45.5;105.0695_116.6;107.085_43.3;109.1012_83.3;119.0854_105.5;121.101_32.7;125.0959_47.7;132.09_32.2;133.1015_88.8;135.1178_61.1;146.1032_22.2;147.1172_111.0;158.104_22.8;160.1204_22.8;161.1328_44.4;174.1337_25.5;175.1507_27.2;189.1648_24.4;193.1222_122.1;195.1384_24.4;211.1456_46.6;318.2306_31.1;335.236_505.1;336.2381_127.7;338.258_22.8;354.2513_210.9;355.2617_172.1;356.2691_53.3;371.2577_444.0;372.2629_66.6 38 105 873 873_CNP0407146 0.7040521192726329 0.4549594990890551 InChI=1S/C24H36O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-22-17-23(27-20(3)25)19(2)24(18-22)28-21(4)26/h8-9,17-18H,5-7,10-16H2,1-4H3 796.0;1967.0;2167.0;1672.0;1967.0;796.0;448.0;1672.0;796.0;808.0;708.0;1172.0;808.0;1672.0;808.0;448.0;908.0;708.0;808.0;1672.0;1772.0;1772.0;1686.0;1586.0;1486.0;843.0;743.0;1772.0;1672.0;1772.0;1672.0;1672.0;908.0;1572.0 2 81.0703:[C]([C])[C][C]=[C][C];83.0481:[c]([C])[c]O[C][C];85.065:[c]([C])[c]O[C][C];93.0701:[C]([C])[C][C]c([c])[c];95.0496:[c]([C])c([c])O[C][C];95.0855:[C]([C])[C][C]=[C][C][C];96.0881:[C]([C])[C][C][C]=[C][C];107.085:[C]([C])[C][C][C]c([c])[c];109.1012:[C]([C])[C][C]=[C][C][C][C];121.101:[C]([C])[C][C][C][C]c([c])[c];135.1178:[C](=[C])[C][C][C][C][C][C][C][c];147.1172:[C](=[C])[C][C][C][C][C][C][C][c][c];160.1204:[C](=[C])[C][C][C][C][C][C][C]c([c])[c];161.1328:[C](=[C])[C][C][C][C][C][C][C]c([c])[c];174.1337:[C]([C])=[C][C][C][C][C][C][C][C]c([c])[c];175.1507:[C]([C])=[C][C][C][C][C][C][C][C]c([c])[c];189.1648:[C]([C])[C]=[C][C][C][C][C][C][C][C]c([c])[c];193.1222:[C]([C])[C]c1[c][c]c([C])c([c]1)OC([C])=O;195.1384:[C]([C])[C][C][C][C][C][c][c][c]OC([C])=O;245.1548:[C]([C])[C][C][C][C][C]c1[c][c]c([C])c([c]1)OC([C])=O;246.1567:[C]([C])[C][C][C][C][C]c1[c][c]c([C])c([c]1)OC([C])=O;257.1534:[C]([C])[C][C][C][C][C][C]c1[c][c]c([C])c([c]1)OC([C])=O;271.1695:[C](=[C])[C][C][C][C][C][C][C]c1[c][c]c([C])c([c]1)OC([C])=O;285.185:[C]([C])=[C][C][C][C][C][C][C][C]c1[c][c]c([C])c([c]1)OC([C])=O;293.1862:[C]([C])[C][C][C][C]c1[c]c(c([C])c([c]1)OC([C])=O)OC([C])=O;312.2042:[C]([C])[C][C]=[C][C][C][C][C][C][C][C]c1[c][c]c([C])c([c]1)OC([C])=O;317.2258:[C]([C])[C]=[C][C][C][C][C][C][C][C]c1[c]c(c([C])c([c]1)OC([C])=O)[O];318.2306:[C]([C])[C]=[C][C][C][C][C][C][C][C]c1[c]c(c([C])c([c]1)OC([C])=O)[O];335.236:[C]([C])[C]=[C][C][C][C][C][C][C][C]c([c][c]OC([C])=O)[c][c]OC([C])=O;354.2513:[C]([C])[C][C][C]=[C][C][C][C][C][C][C][C]c1[c]c(c([C])c([c]1)O[C][C])O[C][C];355.2617:[C]([C])[C][C][C]=[C][C][C][C][C][C][C][C]c1[c]c(c([C])c([c]1)O[C][C])O[C][C];356.2691:[C]([C])[C][C][C]=[C][C][C][C][C][C][C][C]c1[c]c(c([C])c([c]1)O[C][C])O[C][C];371.2577:[C]([C])[C][C][C]=[C][C][C][C][C][C][C][C]c1[c]c(c([C])c([c]1)OC([C])=O)O[C][C];372.2629:[C]([C])[C][C][C]=[C][C][C][C][C][C][C][C]c1[c]c(c([C])c([c]1)OC([C])=O)O[C][C] 388.261359632 CNP0333331 C24H36O4 81.0703:[C6H10-H]+;83.0481:[C5H6O]+H+;85.065:[C5H6O+2H]+H+;93.0701:[C7H10-H]+;95.0496:[C6H7O]+;95.0855:[C7H12-H]+;96.0881:[C7H13-H]+;107.085:[C8H12-H]+;109.1012:[C8H14-H]+;121.101:[C9H14-H]+;135.1178:[C10H16-H]+;147.1172:[C11H17-2H]+;160.1204:[C12H18-2H]+;161.1328:[C12H18-H]+;174.1337:[C13H20-2H]+;175.1507:[C13H20-H]+;189.1648:[C14H22-H]+;193.1222:[C12H14O2+2H]+H+;195.1384:[C12H18O2]+H+;245.1548:[C16H22O2-H]+;246.1567:[C16H22O2]+;257.1534:[C17H23O2-2H]+;271.1695:[C18H24O2-H]+;285.185:[C19H26O2-H]+;293.1862:[C17H23O4+H]+H+;312.2042:[C21H30O2-2H]+;317.2258:[C20H28O3]+H+;318.2306:[C20H28O3+H]+H+;335.236:[C20H28O4+2H]+H+;354.2513:[C24H36O2-2H]+;355.2617:[C24H36O2-H]+;356.2691:[C24H36O2]+;371.2577:[C24H36O3-H]+;372.2629:[C24H36O3]+ UHFFFAOYSA CLDIOMUILNXCHH 537.6999359034218 81.0703_105.5;83.0481_26.1;85.065_34.4;93.0701_88.8;95.0496_27.8;95.0855_188.7;96.0881_45.5;107.085_43.3;109.1012_83.3;121.101_32.7;135.1178_61.1;147.1172_111.0;160.1204_22.8;161.1328_44.4;174.1337_25.5;175.1507_27.2;189.1648_24.4;193.1222_122.1;195.1384_24.4;245.1548_188.7;246.1567_61.1;257.1534_25.0;271.1695_166.5;285.185_28.3;293.1862_40.5;312.2042_23.3;317.2258_105.5;318.2306_31.1;335.236_505.1;354.2513_210.9;355.2617_172.1;356.2691_53.3;371.2577_444.0;372.2629_66.6 34 105 873 873_CNP0333331 0.6851463470159772 0.4168420410199907 InChI=1S/C24H36O4/c1-19-17-21(23(25)27-19)15-13-11-9-7-5-3-4-6-8-10-12-14-16-22-18-20(2)28-24(22)26/h3-4,17-20H,5-16H2,1-2H3 796.0;1256.0;1056.0;1156.0;1244.0;1056.0;796.0;696.0;1244.0;1056.0;796.0;896.0;1256.0;1256.0;1056.0;1056.0;1244.0;1320.0;1256.0;1420.0;1044.0;1520.0;2032.0;1244.0;1640.0;1268.0;1540.0;1440.0;820.0;720.0;1256.0;1244.0;1068.0;1256.0;1244.0;1056.0;1244.0;696.0;612.0 2 81.0703:[C](=[C])[C][C][C][C];83.0481:[C]([C])([C]=[C][C])[O];85.065:[C]([C])([C]=[C][C])[O];93.0701:[C]([C])[C][C][C][C]=[C];95.0496:[C]([C])[C]C(=[C])[C]=O;95.0855:[C](=[C])[C][C][C][C][C];96.0881:[C](=[C])[C][C][C][C][C];107.085:[C]([C])[C][C][C][C][C]=[C];109.0653:[C]([C])[C][C]C(=[C])[C]=O;109.1012:[C](=[C])[C][C][C][C][C][C];121.0637:[C]([C])[C][C][C]C(=[C])[C]=O;121.101:[C]([C])[C][C][C][C]=[C][C][C];123.0805:[C]([C])[C][C][C]C(=[C])[C]=O;125.0959:[C]([C])[C][C][C]=[C][C]([C])[O];133.1015:[C](=[C])[C][C][C][C][C][C][C]=[C];135.0804:[C]([C])[C][C][C][C]C(=[C])[C]=O;135.1178:[C](=[C])[C][C][C][C][C][C][C]=[C];147.1172:[C](=[C][C])[C][C][C][C][C][C][C]=[C];149.0953:[C]([C])[C][C][C]C(=[C][C][C])[C]=O;161.0945:[C](=[C])[C][C][C][C][C][C]C(=[C])[C]=O;161.1328:[C](=[C][C][C])[C][C][C][C][C][C][C]=[C];165.1261:[C]([C])[C][C][C][C]C(=[C][C][C])[C]=O;175.1124:[C](=[C][C])[C][C][C][C][C][C]C(=[C])[C]=O;175.1507:[C](=[C][C][C][C])[C][C][C][C][C][C][C]=[C];177.1283:[C](=[C][C])[C][C][C][C][C][C]C(=[C])[C]=O;189.1648:[C](=[C][C][C][C][C])[C][C][C][C][C][C][C]=[C];193.1222:[C](=[C])[C][C][C][C][C][C]C1=[C][C]OC1=O;195.1384:[C]([C])[C][C][C][C][C]C1=[C][C]([C])OC1=O;203.1431:[C](=[C][C][C][C])[C][C][C][C][C][C]C(=[C])[C]=O;246.1567:[C](=[C][C][C][C][C])[C][C][C][C][C][C]C1=[C][C]OC1=O;317.2258:[C](=[C][C][C][C][C][C][C]C1=[C][C]OC1=O)[C][C][C][C][C][C][C][C]=O;318.2306:[C](=[C][C][C][C][C][C][C]C1=[C][C]OC1=O)[C][C][C][C][C][C][C][C]=O;335.236:[C](=[C][C][C][C][C][C][C]C1=[C][C]OC1=O)[C][C][C][C][C][C][C]C(=O)[O];336.2381:[C](=[C][C][C][C][C][C][C][C]C(=O)O[C][C])[C][C][C][C][C][C][C]C(=O)[O];354.2513:[C](=[C][C][C][C][C][C][C]C(=[C][C][C])[C]=O)[C][C][C][C][C][C]C(=[C][C][C])[C]=O;355.2617:[C](=[C][C][C][C][C][C][C]C(=[C][C][C])[C]=O)[C][C][C][C][C][C]C(=[C][C][C])[C]=O;356.2691:[C](=[C][C][C][C][C][C][C]C(=[C][C][C])[C]=O)[C][C][C][C][C][C]C(=[C][C][C])[C]=O;371.2577:[C](=[C][C][C][C][C][C][C]C(=[C][C][C])[C]=O)[C][C][C][C][C][C]C1=[C][C]([C])OC1=O;372.2629:[C](=[C][C][C][C][C][C][C]C(=[C][C][C])[C]=O)[C][C][C][C][C][C]C1=[C][C]([C])OC1=O 388.261359632 CNP0196971 C24H36O4 81.0703:[C6H10-H]+;83.0481:[C5H7O]+;85.065:[C5H7O+H]+H+;93.0701:[C7H11-2H]+;95.0496:[C6H7O]+;95.0855:[C7H12-H]+;96.0881:[C7H12]+;107.085:[C8H13-2H]+;109.0653:[C7H9O]+;109.1012:[C8H14-H]+;121.0637:[C8H11O-2H]+;121.101:[C9H15-2H]+;123.0805:[C8H11O]+;125.0959:[C8H13O]+;133.1015:[C10H15-2H]+;135.0804:[C9H13O-2H]+;135.1178:[C10H15]+;147.1172:[C11H17-2H]+;149.0953:[C10H15O-2H]+;161.0945:[C11H15O-2H]+;161.1328:[C12H19-2H]+;165.1261:[C11H17O]+;175.1124:[C12H17O-2H]+;175.1507:[C13H21-2H]+;177.1283:[C12H17O]+;189.1648:[C14H23-2H]+;193.1222:[C12H16O2]+H+;195.1384:[C12H18O2]+H+;203.1431:[C14H21O-2H]+;246.1567:[C16H24O2-2H]+;317.2258:[C20H28O3]+H+;318.2306:[C20H28O3+H]+H+;335.236:[C20H28O4+2H]+H+;336.2381:[C20H30O4+H]+H+;354.2513:[C24H36O2-2H]+;355.2617:[C24H36O2-H]+;356.2691:[C24H36O2]+;371.2577:[C24H36O3-H]+;372.2629:[C24H36O3]+ UHFFFAOYSA GYFZMLJVIIRXPP 492.6503110432418 81.0703_105.5;83.0481_26.1;85.065_34.4;93.0701_88.8;95.0496_27.8;95.0855_188.7;96.0881_45.5;107.085_43.3;109.0653_34.4;109.1012_83.3;121.0637_27.8;121.101_32.7;123.0805_46.6;125.0959_47.7;133.1015_88.8;135.0804_25.5;135.1178_61.1;147.1172_111.0;149.0953_48.3;161.0945_26.6;161.1328_44.4;165.1261_22.8;175.1124_53.3;175.1507_27.2;177.1283_36.6;189.1648_24.4;193.1222_122.1;195.1384_24.4;203.1431_27.8;246.1567_61.1;317.2258_105.5;318.2306_31.1;335.236_505.1;336.2381_127.7;354.2513_210.9;355.2617_172.1;356.2691_53.3;371.2577_444.0;372.2629_66.6 39 105 873 873_CNP0196971 0.7297684537966654 0.3925428922306587 InChI=1S/C24H36O4/c1-9-17(6)19(25)24-20(26)23(21(27)28-24,13-12-16(4)5)14-18(22(24,7)8)11-10-15(2)3/h10,12,17-18H,9,11,13-14H2,1-8H3 796.0;1663.0;348.0;1563.0;1463.0;820.0;1592.0;720.0;1604.0;796.0;696.0;1244.0;1392.0;1044.0;1604.0;1592.0;1244.0;1392.0;1256.0;1492.0;696.0;1068.0;1068.0;448.0 2 81.0703:[C]([C]=C([C])[C])[C];85.065:[C]([C])[C]([C])[C]=O;93.0701:[C]([C]=C([C])[C])[C][C];95.0496:[C]([C])[C]([C])C([C])=O;95.0855:[C]([C]=C([C])[C])[C][C];96.0881:[C]([C]=C([C])[C])[C][C];107.085:[C]([C]=[C][C])[C][C]([C])[C];109.0653:[C]([C]=C([C])[C])[C][C]=O;109.1012:[C]([C]=[C][C])[C][C]([C])[C];121.0637:[C]([C]=C([C])[C])[C]([C])[C]=O;121.101:[C]([C]=[C][C])[C]([C])[C]([C])[C];123.0805:[C]([C]=C([C])[C])[C]([C])[C]=O;125.0959:[C]([C]=C([C])[C])[C]([C])[C]=O;246.1567:[C]([C])[C]([C])C([C](C([C][C][C]=C([C])[C])=O)[C]([C])[C])=O;285.185:[C]([C]=C([C])[C])[C]1[C][C]([C][C]=C([C])[C])C([C]([C]=O)C1([C])[C])=O;293.1862:[C]([C])[C]([C])C(C1(C([C]([C][C]=C([C])[C])C(=O)O1)=O)[C]([C])[C])=O;317.2258:[C]([C])[C]([C])C([C]1C(C([C][C]=C([C])[C])([C][C]([C])C1([C])[C])[C]=O)=O)=O;318.2306:[C]([C])[C]([C])C([C]1C(C([C][C]=C([C])[C])([C][C]([C])C1([C])[C])[C]=O)=O)=O;335.236:[C]([C])[C]([C])C(C12C(C([C][C]=C([C])[C])([C][C]([C])C1([C])[C])C(=O)O2)=O)=O;354.2513:[C]([C])[C]([C])[C][C]1C(C([C][C]=C([C])[C])([C][C]([C][C]=C([C])[C])C1([C])[C])[C]=O)=O;355.2617:[C]([C])[C]([C])[C][C]1C(C([C][C]=C([C])[C])([C][C]([C][C]=C([C])[C])C1([C])[C])[C]=O)=O;356.2691:[C]([C])[C]([C])[C][C]1C(C([C][C]=C([C])[C])([C][C]([C][C]=C([C])[C])C1([C])[C])[C]=O)=O;371.2577:[C]([C])[C]([C])C([C]1C(C([C][C]=C([C])[C])([C][C]([C][C]=C([C])[C])C1([C])[C])[C]=O)=O)=O;372.2629:[C]([C])[C]([C])C([C]1C(C([C][C]=C([C])[C])([C][C]([C][C]=C([C])[C])C1([C])[C])[C]=O)=O)=O 388.261359632 CNP0306710 C24H36O4 81.0703:[C6H10-H]+;85.065:[C5H9O]+;93.0701:[C7H11-2H]+;95.0496:[C6H9O-2H]+;95.0855:[C7H12-H]+;96.0881:[C7H12]+;107.085:[C8H13-2H]+;109.0653:[C7H9O]+;109.1012:[C8H13]+;121.0637:[C8H11O-2H]+;121.101:[C9H15-2H]+;123.0805:[C8H11O]+;125.0959:[C8H11O+H]+H+;246.1567:[C16H24O2-2H]+;285.185:[C19H27O2-2H]+;293.1862:[C17H24O4]+H+;317.2258:[C20H29O3]+;318.2306:[C20H29O3]+H+;335.236:[C20H29O4+H]+H+;354.2513:[C24H36O2-2H]+;355.2617:[C24H36O2-H]+;356.2691:[C24H36O2]+;371.2577:[C24H36O3-H]+;372.2629:[C24H36O3]+ UHFFFAOYSA DGBLLZGEXKZWNO 463.9320388174892 81.0703_105.5;85.065_34.4;93.0701_88.8;95.0496_27.8;95.0855_188.7;96.0881_45.5;107.085_43.3;109.0653_34.4;109.1012_83.3;121.0637_27.8;121.101_32.7;123.0805_46.6;125.0959_47.7;246.1567_61.1;285.185_28.3;293.1862_40.5;317.2258_105.5;318.2306_31.1;335.236_505.1;354.2513_210.9;355.2617_172.1;356.2691_53.3;371.2577_444.0;372.2629_66.6 24 105 873 873_CNP0306710 0.709709358892068 1.0 InChI=1S/C36H56N4O4/c1-24-32(41)15-14-29(39-24)13-12-26-8-3-6-25-7-4-11-31-27(18-26)9-5-10-28(31)19-30-20-35(2,21-33(37)40-30)38-23-36(44,17-16-25)22-34(42)43/h5,9-10,24-26,29-30,32-33,38-41,44H,3,6-8,12-23,37H2,1-2H3,(H,42,43) 753.0;696.0;1392.0;1449.0;1592.0;1044.0;1144.0;1001.0;1101.0;1244.0;1001.0;696.0;1101.0;1349.0;1144.0;1256.0;1156.0;1244.0;1001.0;796.0;696.0;1044.0;1144.0;1349.0;1201.0;796.0;696.0;696.0;1044.0 2 85.0652:[C]([C])[C]([C][C])[O];100.0762:[C]1[C][C][N][C][C]1[O];175.112:[c]1[c][c]c([C][C][N][C]([C])[N])[c]c1[C];185.1309:[C]C#Cc1c([c][c][c]c1[C][C]([C])[N])[C];199.1487:[C](C#Cc1c([c][c][c]c1[C])[C])[C]([C])[C][C];209.1333:[C]1[C][C][C]([C])[C]c2[c][c][c][c]c2C#C[C][C]1;225.165:[C]1[C][C][C]([C])[C]c2[c][c][c][c]c2C#C[C][C]1[C];227.1425:[C]1[C]C([C])([C][C][N]1)[N][C]C([C])([C]C(=O)[O])[O];228.1477:[C]1[C]C([C])([C][C][N]1)[N][C]C([C])([C]C(=O)[O])[O];235.1482:[C]1[C][C][C]([C])[C]c2[c][c][c]c([C])c2C#C[C][C]1[C];241.1597:[C]1([C])[C]C([C])([C][C][N]1)[N][C]C([C])([C]C(=O)[O])[O];244.1706:[C]1[C]C([C])([C][C]([N])[N]1)[N][C]C([C])([C]C(=O)[O])[O];253.1581:[C]([C])C([C]C(=O)[O])([C][N]C1([C])[C][C]([C])[N][C][C]1)[O];267.1725:[C](C#[C])[C][C][C]C([C]C(=O)[O])([C][N][C]([C])[C][C][N])[O];281.1884:[c]1[c][c][c]c(C#[C])c1[C][C]([C])[C][C][C]2[C][C][C]([C]([C])[N]2)[O];317.2267:[C]1[C][C][C]([C][C][C]2[C][C][C][C]([C])[N]2)[C]c3[c][c][c][c]c3C#C[C][C]1;318.2287:[C]1[C][C][C]([C][C][C]2[C][C][C][C]([C])[N]2)[C]c3[c][c][c][c]c3C#C[C][C]1;325.2541:[C]1[C][C][C]([C][C][C]2[C][C][C]([C][N]2)[O])[C]c3[c][c][c][c]c3C#C[C][C]1;335.2364:[C]1[C][C][C]([C])[C]c2[c][c][c]c([C][C]3[C][C]([C])[C][C]([N])[N]3)c2C#C[C][C]1;336.2404:[C]1[C][C][C]([C][C][C]2[C][C][C]([C]([C])[N]2)[O])[C]c3[c][c][c][c]c3C#C[C][C]1;352.2631:[C]1[C][C][C]([C][C][C]2[C][C][C]([C]([C])[N]2)[O])[C]c3[c][c][c][c]c3C#C[C][C]1[C];353.2497:[C]1C#Cc2[c][c][c][c]c2[C][C]3[C]C([C])([C][C]([N])[N]3)[N][C][C]([C][C][C]1[C])[O];354.2513:[C]1C#Cc2[c][c][c][c]c2[C][C]3[C]C([C])([C][C]([N])[N]3)[N][C][C]([C][C][C]1[C])[O];370.2744:[c]1[c][c]c([C][C]2[C][C]([C])[C][C]([N])[N]2)[c]c1[C][C][C][C][C]3[C][C][C]([C]([C])[N]3)[O];390.2942:[C]1[C][C][C]([C][C])[C]c2[c][c][c]c([C][C]3[C]C([C])([C][C]([N])[N]3)[N])c2C#C[C][C]1[C][C];406.2951:[C]1[C][C][C][C]c2[c][c][c]c3[C][C]4[C]C([C])([C][C]([N])[N]4)[N][C][C]([C][C][C]1[C]C#Cc23)[O];407.2993:[C]1[C][C][C][C]c2[c][c][c]c3[C][C]4[C]C([C])([C][C]([N])[N]4)[N][C][C]([C][C][C]1[C]C#Cc23)[O];408.3018:[C]1[C][C][C][C]c2[c][c][c]c3[C][C]4[C]C([C])([C][C]([N])[N]4)[N][C][C]([C][C][C]1[C]C#Cc23)[O];428.2769:[C]1[C][C][C][C]c2[c][c][c]c([C][C]3[C]C([C])([C][C]([N])[N]3)[N][C]C([C][C][C]1)([C]C(=O)[O])[O])[c]2 608.430156272 CNP0006979 C36H56N4O4 85.0652:[C5H10O-H]+;100.0762:[C5H9NO]+H+;175.112:[C11H14N2]+H+;185.1309:[C13H13N+H]+H+;199.1487:[C15H16+2H]+H+;209.1333:[C16H17]+;225.165:[C17H19+H]+H+;227.1425:[C11H18N2O3]+H+;228.1477:[C11H18N2O3+H]+H+;235.1482:[C18H21-2H]+;241.1597:[C12H20N2O3]+H+;244.1706:[C11H21N3O3]+H+;253.1581:[C13H22N2O3-H]+;267.1725:[C14H22N2O3]+H+;281.1884:[C19H24NO-H]+;317.2267:[C23H29N-2H]+;318.2287:[C23H29N-H]+;325.2541:[C22H28NO+2H]+H+;335.2364:[C23H31N2]+;336.2404:[C23H31NO-H]+;352.2631:[C24H33NO]+H+;353.2497:[C22H30N3O]+H+;354.2513:[C22H30N3O+H]+H+;370.2744:[C23H36N3O]+;390.2942:[C26H38N3-2H]+;406.2951:[C26H37N3O-H]+;407.2993:[C26H37N3O]+;408.3018:[C26H37N3O]+H+;428.2769:[C25H38N3O3]+ UHFFFAOYSA MBQUDSOKTNSZGX 418.3991855517792 85.0652_54.6;100.0762_93.7;175.112_43.3;185.1309_123.6;199.1487_57.7;209.1333_113.3;225.165_41.2;227.1425_257.5;228.1477_62.8;235.1482_71.1;241.1597_58.7;244.1706_54.6;253.1581_78.3;267.1725_49.4;281.1884_46.3;317.2267_175.1;318.2287_55.6;325.2541_46.3;335.2364_576.7;336.2404_154.5;352.2631_309.0;353.2497_206.0;354.2513_123.6;370.2744_267.8;390.2942_41.2;406.2951_999.0;407.2993_195.7;408.3018_46.3;428.2769_61.8 29 35 744 744_CNP0006979 1.0 0.764523758910286 InChI=1S/C35H60O8/c1-8-22(17(2)3)25(37)15-18(4)26-32(43-33-31(41)30(40)28(38)19(5)42-33)29(39)27-23-10-9-20-16-21(36)11-13-34(20,6)24(23)12-14-35(26,27)7/h9,17-19,21-33,36-41H,8,10-16H2,1-7H3 1256.0;796.0;1044.0;1156.0;1244.0;1256.0;1056.0;1392.0;1056.0;1156.0;1256.0;1592.0;1604.0;1392.0;1144.0;1492.0;1244.0 2 85.0652:[C]([C])[C][C]([C])[O];159.1172:[C]1[C]=C2[C][C][C][C]C2([C])[C]([C])[C]1;175.112:[C]1[C]=C2[C][C]([C][C][C]2[C]([C][C])[C]1)[O];241.1597:[C]1[C]=C2[C][C][C][C]C2([C])[C]3[C][C][C]([C])[C]([C]13)[C][O];244.1706:[C]1[C]=C2[C][C][C][C]C2([C])[C]3[C][C][C]([C])[C]([C]13)[C][O];317.2267:[C]([C])[C]([C]([C])[C])[C]([C][C]([C])[C][C]O[C]([C]([C][O])[O])O[C][C])[O];318.2287:[C]1[C]=C2[C][C]([C][C]C2([C])[C]3[C][C]C4([C])[C][C]([C]([C]4[C]13)[O])O[C])[O];335.2364:[C]1[C]=C2[C][C]([C][C]C2([C])[C]3[C][C]C4([C])[C][C]([C]([C]4[C]13)[O])O[C][O])[O];336.2404:[C]1[C]=C2[C][C]([C][C]C2([C])[C]3[C][C]C4([C])[C][C]([C]([C]4[C]13)[O])O[C][O])[O];352.2631:[C]([C])[C]([C]([C])[C])[C]([C][C]([C])[C]1[C]([C]([C]C1([C])[C][C])[O])O[C]O[C][C])[O];354.2513:[C]([C])[C]([C]([C])[C])[C]([C][C]([C])[C]1[C]([C]([C]C1([C])[C])[O])O[C][C]([C][O])[O])[O];370.2744:[C]([C])[C]([C]([C])[C])[C]([C][C]([C])[C]1[C]([C]([C]C1([C])[C])[O])O[C]([C][O])O[C][C])[O];388.2848:[C]([C])[C][C]([C][C]([C])[C]C1([C])[C][C][C]2[C]([C][C]=C3[C][C]([C][C]C32[C])[O])[C]1[C][O])[O];389.288:[C]([C])[C]([C]([C])[C])[C]([C][C]([C])[C]([C]O[C]1[C]([C]([C]([C]([C])O1)[O])[O])[O])[C]([C])[C])[O];406.2951:[C]1[C]=C2[C][C]([C][C]C2([C])[C]3[C][C]C4([C])[C]([C]([C])[C])[C]([C]([C]4[C]13)[O])O[C]O[C][C])[O];408.3018:[C]1[C]=C2[C][C]([C][C]C2([C])[C]3[C][C]C4([C])[C]([C][C])[C]([C]([C]4[C]13)[O])O[C][C]([C][O])[O])[O];428.2769:[C]([C])[C][C]([C][C]([C])[C]1[C]([C]([C]2[C][C][C][C]C12[C])[O])O[C]3[C]([C]([C]([C]([C])O3)[O])[O])[O])[O] 608.4288188799999 CNP0411103 C35H60O8 85.0652:[C5H10O-H]+;159.1172:[C12H16-H]+;175.112:[C12H17O-2H]+;241.1597:[C17H23O-2H]+;244.1706:[C17H23O]+H+;317.2267:[C17H32O5]+H+;318.2287:[C20H29O3]+H+;335.2364:[C20H29O4+H]+H+;336.2404:[C20H29O4+2H]+H+;352.2631:[C21H38O4-2H]+;354.2513:[C20H36O5-2H]+;370.2744:[C21H38O5]+;388.2848:[C25H41O3-H]+;389.288:[C21H39O6+H]+H+;406.2951:[C25H39O4+2H]+H+;408.3018:[C24H37O5+2H]+H+;428.2769:[C23H39O7]+H+ UHFFFAOYSA HSDROPOCIAILAG 319.87611806304847 85.0652_54.6;159.1172_63.9;175.112_43.3;241.1597_58.7;244.1706_54.6;317.2267_175.1;318.2287_55.6;335.2364_576.7;336.2404_154.5;352.2631_309.0;354.2513_123.6;370.2744_267.8;388.2848_607.6;389.288_226.6;406.2951_999.0;408.3018_46.3;428.2769_61.8 17 35 744 744_CNP0411103 0.9066778387895476 0.7478147463939623 InChI=1S/C35H60O8/c1-11-21(2)18-34(9)19-26(7)32(40)35(10,43-34)20-25(6)31(39)24(5)14-16-29(37)22(3)12-15-28(36)23(4)13-17-30(38)27(8)33(41)42/h12-17,20-24,26-32,36-40H,11,18-19H2,1-10H3,(H,41,42) 696.0;696.0;796.0;972.0;796.0;1156.0;1056.0;896.0;696.0;1056.0;1256.0;1172.0;696.0 2 85.0652:[C](=[C])[C]([C][C])[O];228.1477:[C](=[C][C])[C]([C]([C])[C]=[C][C]([C]([C])C(=O)[O])[O])[O];267.1725:[C](=[C][C]([C])[C]([C])[O])[C][C]([C])[C]=[C][C]([C]([C])C(=O)[O])[O];281.1884:[C](=[C][C]([C])[C]([C]=[C][C]([C])[C][O])[O])[C]([C]([C])[C]=[C][C][O])[O];318.2287:[C](=[C][C]([C])[C]([C]=[C][C]([C])[C](C([C])=[C][C][C])[O])[O])[C]([C]([C])[C]=[C])[O];335.2364:[C](=[C][C]([C])[C]([C]=[C][C]([C])[C](C([C])=[C][C]([C])[O])[O])[O])[C]([C]([C])[C]=[C])[O];336.2404:[C](=[C][C]([C])[C](C([C])=[C]C1([C])[C]([C]([C])[C]C([C])([C][C][C])O1)[O])[O])[C][O];352.2631:[C](=[C][C]([C])[C](C([C])=[C]C1([C])[C]([C]([C])[C]C([C])([C][C]([C])[C])O1)[O])[O])[C][O];354.2513:[C](=[C][C]([C])[C]([C]=[C][C]([C])[C](C([C])=[C]C([C])([C]([C]([C])[C])[O])[O])[O])[O])[C][O];370.2744:[C](=[C][C]([C])[C]([C]=[C][C]([C])[C](C([C])=[C]C([C])([C]([C][C])[O])[O])[O])[O])[C]([C][C])[O];388.2848:[C]([C])[C]([C])[C]C1([C])[C][C]([C])[C](C([C])([C]=C([C])[C]([C]([C])[C]=[C][C][C]([C])[C])[O])O1)[O];406.2951:[C]=[C][C]([C])[C]([C]=[C][C]([C])[C](C([C])=[C]C1([C])[C]([C]([C])[C]C([C])([C][C]([C])[C])O1)[O])[O])[O];408.3018:[C](=[C][C]([C])[C]([C]=[C][C]([C])[C](C([C])=[C]C1([C])[C]([C]([C])[C][C]([C])O1)[O])[O])[O])[C]([C][C])[O] 608.42881888 CNP0356101 C35H60O8 85.0652:[C5H8O]+H+;228.1477:[C12H18O4+H]+H+;267.1725:[C15H22O4]+H+;281.1884:[C16H26O4-H]+;318.2287:[C20H31O3-H]+;335.2364:[C20H31O4]+;336.2404:[C20H34O4-2H]+;352.2631:[C21H36O4]+;354.2513:[C20H33O5]+H+;370.2744:[C21H35O5+2H]+H+;388.2848:[C25H42O3-2H]+;406.2951:[C25H42O4]+;408.3018:[C24H40O5]+ UHFFFAOYSA SDGAVESVAMQGSA 312.88508083484413 85.0652_54.6;228.1477_62.8;267.1725_49.4;281.1884_46.3;318.2287_55.6;335.2364_576.7;336.2404_154.5;352.2631_309.0;354.2513_123.6;370.2744_267.8;388.2848_607.6;406.2951_999.0;408.3018_46.3 13 35 744 744_CNP0356101 0.9073159397045047 0.5820869973582908 InChI=1S/C35H60O8/c1-9-10-11-12-13-14-15-16-17-29(38)41-28-19-21-35(8,43-25(5)37)32-30-26(23(2)3)18-20-34(7,42-24(4)36)31(30)27(40-32)22-33(28,6)39/h23,26-28,30-32,39H,9-22H2,1-8H3 708.0;820.0;1256.0;1044.0;1244.0;1244.0;1044.0;1256.0;1156.0;1056.0;796.0;696.0;1592.0 2 85.0652:[C]([C])[C][C][C]=O;228.1477:[C]([C])[C][C]C(=O)O[C][C][C][C]([C])OC([C])=O;244.1706:[C]([C])[C][C][C]C(=O)O[C][C][C][C]([C])OC([C])=O;267.1725:[C]([C])[C][C][C][C][C]C(=O)O[C][C][C][C]([C])OC([C])=O;281.1884:[C]1[C][C]([C][C])[C]2[C]([C]([C][C]([C])[O])O[C]2)C1([C])OC([C])=O;335.2364:[C]1[C][C]([C]([C])[C])[C]2[C]([C]([C][C]([C])[O])O[C]2C([C])([C])OC([C])=O)[C]1[C];336.2404:[C]1[C][C]([C]([C])[C])[C]2[C]([C]([C][C]([C])[O])O[C]2C([C])([C])OC([C])=O)[C]1[C];352.2631:[C]([C])[C][C][C][C][C][C][C][C]C(=O)O[C]([C][C][C]([C])OC([C])=O)[C]([C])[C];354.2513:[C]1[C][C]([C]([C])[C])[C]2[C]([C]([C])O[C]2C([C])([C])OC([C])=O)C1([C])OC([C])=O;370.2744:[C]([C])[C][C][C][C][C][C][C][C]C(=O)O[C]([C][C][C]([C])OC([C])=O)C([C])([C])[O];406.2951:[C]([C])[C][C][C][C][C][C][C][C]C(=O)O[C]([C][C])C([C])([C][C]1[C][C]([C][C]([C])[C])[C]O1)[O];408.3018:[C]1[C][C]([C]([C])[C])[C]2[C]([C]3[C][C]([C])[C][C][C]C([C])([C]2O3)OC([C])=O)C1([C])OC([C])=O;428.2769:[C]1[C][C](C([C])([C][C]2[C]([C]([C][C]([C])[C])[C](C1([C])OC([C])=O)O2)C([C])([C])OC([C])=O)[O])[O] 608.4288188799999 CNP0430039 C35H60O8 85.0652:[C5H8O]+H+;228.1477:[C12H19O4]+H+;244.1706:[C13H21O4+2H]+H+;267.1725:[C15H25O4-2H]+;281.1884:[C16H25O4]+;335.2364:[C20H33O4-2H]+;336.2404:[C20H33O4-H]+;352.2631:[C21H36O4]+;354.2513:[C20H32O5+H]+H+;370.2744:[C21H38O5]+;406.2951:[C25H44O4-2H]+;408.3018:[C24H38O5+H]+H+;428.2769:[C23H37O7+2H]+H+ UHFFFAOYSA IQYRLKOEGSRREP 243.54472561498957 85.0652_54.6;228.1477_62.8;244.1706_54.6;267.1725_49.4;281.1884_46.3;335.2364_576.7;336.2404_154.5;352.2631_309.0;354.2513_123.6;370.2744_267.8;406.2951_999.0;408.3018_46.3;428.2769_61.8 13 35 744 744_CNP0430039 0.8517802537809491 0.4739266856911767 InChI=1S/C35H60O8/c1-19(2)9-8-14-35(7,43-31-30(41)29(40)28(39)25(18-36)42-31)22-13-16-34(6)27(22)24(37)17-23-20-10-11-26(38)32(3,4)21(20)12-15-33(23,34)5/h9,20-31,36-41H,8,10-18H2,1-7H3 796.0;1392.0;1044.0;1616.0;1256.0;1144.0;908.0;1492.0;1056.0;1168.0 2 85.0652:[C]([C])([C]([C])[C])[O];228.1477:[C]([C][C][C]([C])O[C]([C][O])O[C][C][O])=C([C])[C];244.1706:[C]([C][C]C([C])([C])O[C]([C][O])O[C][C][O])=C([C])[C];275.1804:[C]([C][C][C]([C])O[C][C]([C]([C]([C][C][O])[O])[O])[O])=C([C])[C];317.2267:[C]([C][C]C([C])([C][C][C])O[C][C]([C]([C]([C][C][O])[O])[O])[O])=C([C])[C];354.2513:[C]([C][C]C([C])([C]1[C][C][C]([C])[C]1)O[C]2[C]([C]([C]([C]([C])O2)[O])[O])[O])=C([C])[C];388.2848:[C]1[C][C]2[C]([C][C]C3([C])[C]2[C][C]([C]4[C]([C][C]C43[C])C([C])([C][C])[O])[O])C([C])([C])[C]1[O];406.2951:[C]1[C][C]2[C]([C][C]C3([C])[C]2[C][C]([C]4[C]([C][C]C43[C])C([C])([C])O[C][O])[O])C([C])([C])[C]1[O];408.3018:[C]([C][C]C([C])([C]1[C][C]C2([C])[C]1[C]([C][C]C2([C])[C])[O])O[C]([C][O])O[C][C][O])=C([C])[C];428.2769:[C]([C])C([C])([C]1[C][C]C2([C])[C]1[C]([C][C]C2([C])[C][C])[O])O[C]3[C]([C]([C]([C]([C][O])O3)[O])[O])[O] 608.4288188799999 CNP0416484 C35H60O8 85.0652:[C5H10O-H]+;228.1477:[C12H21O4-H]+;244.1706:[C13H22O4+H]+H+;275.1804:[C14H25O5+H]+H+;317.2267:[C17H30O5+2H]+H+;354.2513:[C20H31O5+2H]+H+;388.2848:[C25H42O3-2H]+;406.2951:[C25H41O4]+H+;408.3018:[C24H40O5]+;428.2769:[C23H39O7]+H+ UHFFFAOYSA HJEHQHFMJJQKNG 198.2905393044424 85.0652_54.6;228.1477_62.8;244.1706_54.6;275.1804_43.3;317.2267_175.1;354.2513_123.6;388.2848_607.6;406.2951_999.0;408.3018_46.3;428.2769_61.8 10 35 744 744_CNP0416484 0.7938816878394249 0.4629783399014576 InChI=1S/C35H60O8/c1-7-21(19(2)3)9-8-20(4)24-10-11-25-23-16-28(37)35(41)17-22(12-15-34(35,6)26(23)13-14-33(24,25)5)42-32-31(40)30(39)29(38)27(18-36)43-32/h20-32,36-41H,2,7-18H2,1,3-6H3 1044.0;1392.0;1244.0;1156.0;1056.0;1056.0;1256.0;1504.0;1056.0 2 85.0652:[C]([C][C][O])[C][C];228.1477:[C]1[C][C]([C]C2([C]([C][C][C]C12[C])[O])[O])O[C][O];318.2287:[C]1[C][C]C2([C])[C][C][C]3[C]([C][C](C4([C][C]([C][C]C34[C])O[C])[O])[O])[C]12;335.2364:[C]1[C][C]C2([C])[C][C][C]3[C]([C][C](C4([C][C]([C][C]C34[C])O[C][O])[O])[O])[C]12;336.2404:[C]1[C][C]C2([C])[C][C][C]3[C]([C][C](C4([C][C]([C][C]C34[C])O[C][O])[O])[O])[C]12;352.2631:[C]1[C][C]C2([C])[C][C][C]3[C]([C][C](C4([C][C]([C][C]C34[C])O[C][C][O])[O])[O])[C]12;406.2951:[C][C][C]([C])[C]1[C][C][C]2[C]3[C][C](C4([C][C]([C][C]C4([C])[C]3[C][C]C12[C])O[C][C][O])[O])[O];408.3018:[C]1[C][C]([C][C])C2([C])[C][C][C]3[C]([C][C](C4([C][C]([C][C]C34[C])O[C]O[C][C][O])[O])[O])[C]12;428.2769:[C]1[C][C]C2([C])[C][C][C]([C][C]12)C3([C])[C][C][C]([C][C]3[O])O[C]4[C]([C]([C]([C]([C][O])O4)[O])[O])[O] 608.4288188799999 CNP0335425 C35H60O8 85.0652:[C5H8O]+H+;228.1477:[C12H18O4+H]+H+;318.2287:[C20H31O3-H]+;335.2364:[C20H31O4]+;336.2404:[C20H31O4]+H+;352.2631:[C21H33O4+2H]+H+;406.2951:[C25H41O4]+H+;408.3018:[C24H39O5]+H+;428.2769:[C23H37O7+2H]+H+ UHFFFAOYSA KGPNCKMSLZSPIN 193.70976034288464 85.0652_54.6;228.1477_62.8;318.2287_55.6;335.2364_576.7;336.2404_154.5;352.2631_309.0;406.2951_999.0;408.3018_46.3;428.2769_61.8 9 35 744 744_CNP0335425 0.7858819138062225 1.0 InChI=1S/C53H78O6/c1-10-11-12-13-14-15-16-17-18-19-20-21-24-27-34-58-47-36-43(4)48(50(5,6)40-47)31-30-41(2)28-25-22-23-26-29-42(3)35-46-37-44(49(55)59-46)32-33-53(57)51(7,8)38-45(54)39-52(53,9)56/h22-23,25-29,32-35,37,45,47,54,56-57H,10-21,24,36,38-40H2,1-9H3 1060.0;896.0;808.0;796.0;808.0;696.0;896.0;708.0;960.0;1044.0;972.0;960.0;1156.0;808.0;696.0;1320.0;1044.0;972.0;1072.0;1044.0;908.0;808.0;708.0;1172.0;972.0;796.0;696.0;796.0;1244.0;908.0;972.0;708.0;796.0;696.0;696.0;696.0;1172.0;972.0;796.0;696.0;696.0;696.0;796.0;696.0;696.0;796.0;708.0;696.0;972.0;796.0;696.0;696.0;1156.0;1256.0;1532.0;696.0;696.0;696.0;696.0;696.0;696.0;908.0;1056.0;896.0;796.0;696.0;1256.0 2 107.0853:[C]([C]=[C])=[C][C]=C([C])[C];119.0856:[C]([C]=[C][C]=C([C])C#[C])=[C];121.1018:C=1([C])[C][C][C]C([C])([C])[C]1;131.0865:[C]([C]=[C][C]=[C][C])=[C][C]=[C][C];145.1022:C(#[C])C1=C([C])[C][C][C]C1([C])[C];157.1006:[C]([C]=[C][C]=C([C])C#[C])=[C][C]=[C][C];159.1161:[C]([C]=[C][C]=C([C])C#[C])=[C][C]=[C][C];163.1105:C(#[C])C1=C([C])[C][C]([C]C1([C])[C])[O];169.1015:[C]([C]=[C][C]=C([C])C#[C])=[C][C]=C([C])[C];171.1171:[C](=[C])[C]=C([C])C#CC(=[C][C])[C]([C])[C];173.1314:C(#C[C][C])C1=C([C])[C][C][C]C1([C])[C];175.1124:C(#[C])C1=C([C])[C][C]([C]C1([C])[C])O[C];183.1158:[C]([C]=[C][C]=C([C])C#[C])=[C][C]=C([C])[C]=[C];185.1331:C(#CC([C])=[C])C1=C([C])[C][C][C]C1([C])[C];192.1394:[C]([C])[C]=[C]O[C]1[C]C([C])=[C]C([C])([C])[C]1;193.1196:[C](=[C][C])C1(C([C])([C])[C][C][C]C1([C])[O])[O];197.1304:[C]([C]=[C][C]=C([C])C#CC(=[C][C])[C]([C])[C])=[C];199.147:[C]([C])=C([C])C#CC1=C([C])[C][C][C]C1([C])[C];201.163:[C]([C])=C([C])C#CC1=C([C])[C][C][C]C1([C])[C];209.1315:[C]([C]=[C][C]=C([C])C#C[C]=C([C])[C])=[C][C]=[C][C];210.1368:[C](=[C])[C]=C([C])C#CC1=C([C])[C][C][C]C1([C])[C];211.1485:[C](=[C])[C]=C([C])C#CC1=C([C])[C][C][C]C1([C])[C];213.1632:[C](=[C])[C]=C([C])C#CC1=C([C])[C][C][C]C1([C])[C];223.148:[C][C]=[C][C]=C([C])C#CC1=C([C])[C][C][C]C1([C])[C];225.1621:[C][C]=[C][C]=C([C])C#CC1=C([C])[C][C][C]C1([C])[C];227.1427:C(#CC([C])=[C])C1=C([C])[C][C]([C]C1([C])[C])O[C]=[C];228.1461:C(#CC([C])=[C])C1=C([C])[C][C]([C]C1([C])[C])O[C]=[C];232.1707:[C]([C])[C][C]=[C]O[C]1[C]C([C])=C(C#[C])C([C])([C])[C]1;235.1483:[C]([C]=[C][C]=C([C])C#CC(=[C][C])[C]([C])[C])=[C][C]=[C][C];236.1508:[C]([C]=[C][C]=C([C])C#CC1=C([C])[C][C][C]C1([C])[C])=[C];239.14:[C](=[C][C][C]=O)C1(C([C])([C])[C][C]([C]C1([C])[O])[O])[O];239.1786:[C]([C]=[C][C]=C([C])C#CC1=C([C])[C][C][C]C1([C])[C])=[C];241.1568:[C]([C])=[C]O[C]1[C]C([C])=C(C#CC([C])=[C])C([C])([C])[C]1;242.1542:[C]([C])=[C]O[C]1[C]C([C])=C(C#CC([C])=[C])C([C])([C])[C]1;243.1692:[C]([C])=[C]O[C]1[C]C([C])=C(C#CC([C])=[C])C([C])([C])[C]1;244.1693:[C]([C])[C][C][C]=[C]O[C]1[C]C([C])=C(C#[C])C([C])([C])[C]1;249.1634:[C]([C]=[C][C]=C([C])C#CC1=C([C])[C][C][C]C1([C])[C])=[C][C];251.1783:[C]([C]=[C][C]=C([C])C#CC1=C([C])[C][C][C]C1([C])[C])=[C][C];253.1585:[C](=[C])[C]=C([C])C#CC1=C([C])[C][C]([C]C1([C])[C])O[C]=[C];254.1613:[C](=[C])[C]=C([C])C#CC1=C([C])[C][C]([C]C1([C])[C])O[C]=[C];255.1706:[C](=[C])[C]=C([C])C#CC1=C([C])[C][C]([C]C1([C])[C])O[C]=[C];258.1842:[C]([C])[C][C][C][C]=[C]O[C]1[C]C([C])=C(C#[C])C([C])([C])[C]1;267.1715:[C](=[C])[C]=C([C])C#CC1=C([C])[C][C]([C]C1([C])[C])O[C]=[C][C];269.1864:[C](=[C])[C]=C([C])C#CC1=C([C])[C][C]([C]C1([C])[C])O[C]=[C][C];270.1849:[C]([C])[C][C]=[C]O[C]1[C]C([C])=C(C#CC([C])=[C])C([C])([C])[C]1;279.1738:[C]([C]=[C][C]=C([C])C#CC1=C([C])[C][C]([C]C1([C])[C])O[C]=[C])=[C];279.2131:[C]([C]=[C][C]=C([C])C#CC1=C([C])[C][C][C]C1([C])[C])=[C][C]=[C][C];284.1994:[C]([C])[C][C][C]=[C]O[C]1[C]C([C])=C(C#CC([C])=[C])C([C])([C])[C]1;291.2102:[C]([C]=[C][C]=C([C])C#CC1=C([C])[C][C][C]C1([C])[C])=[C][C]=C([C])[C];293.1901:[C]([C]=[C][C]=C([C])C#CC1=C([C])[C][C]([C]C1([C])[C])O[C]=[C][C])=[C];296.2015:[C]([C])[C][C]=[C]O[C]1[C]C([C])=C(C#CC([C])=[C][C]=[C])C([C])([C])[C]1;310.2162:[C]([C])[C][C][C]=[C]O[C]1[C]C([C])=C(C#CC([C])=[C][C]=[C])C([C])([C])[C]1;317.2257:[C](=[C])[C]=C([C])[C]=[C][C]=[C][C]=[C]C1(C([C])([C])[C][C]([C]C1([C])[O])[O])[O];318.2296:[C](=[C])[C]=C([C])[C]=[C][C]=[C][C]=[C]C1(C([C])([C])[C][C]([C]C1([C])[O])[O])[O];319.233:[C]([C]=[C][C]=C([C])C#CC1=C([C])[C][C][C]C1([C])[C])=[C][C]=C([C])[C]=[C][C];325.2525:[C]([C])[C][C][C][C]=[C]O[C]1[C]C([C])=C(C#CC([C])=[C][C]=[C])C([C])([C])[C]1;335.2365:[C]([C]=[C][C]=C([C])C#CC1=C([C])[C][C]([C]C1([C])[C])O[C]=[C][C])=[C][C]=[C][C];336.2396:[C]([C])[C][C][C]=[C]O[C]1[C]C([C])=C(C#CC([C])=[C][C]=[C][C]=[C])C([C])([C])[C]1;337.2432:[C]([C])[C][C][C]=[C]O[C]1[C]C([C])=C(C#CC([C])=[C][C]=[C][C]=[C])C([C])([C])[C]1;338.2459:[C]([C])[C][C][C][C][C]=[C]O[C]1[C]C([C])=C(C#CC([C])=[C][C]=[C])C([C])([C])[C]1;352.2631:[C]([C])[C][C][C][C][C][C]=[C]O[C]1[C]C([C])=C(C#CC([C])=[C][C]=[C])C([C])([C])[C]1;370.2168:[C]([C]=[C])=[C][C]=C([C])[C]=C1[C]=C([C]=[C]C2(C([C])([C])[C][C][C]C2([C])[O])[O])C(=O)O1;373.2659:[C]([C]=[C][C]=C([C])C#CC1=C([C])[C][C]([C]C1([C])[C])O[C]=[C][C][C])=[C][C]=C([C])[C]=[C];388.284:[C]([C])[C][C][C][C]=[C]O[C]1[C]C([C])=C(C#CC([C])=[C][C]=[C][C]=[C][C]=[C][C])C([C])([C])[C]1;389.2876:[C]([C])[C][C][C][C]=[C]O[C]1[C]C([C])=C(C#CC([C])=[C][C]=[C][C]=[C][C]=[C][C])C([C])([C])[C]1;390.2916:[C]([C])[C][C][C][C]=[C]O[C]1[C]C([C])=C(C#CC([C])=[C][C]=[C][C]=[C][C]=[C][C])C([C])([C])[C]1;406.2945:[C]([C])[C][C]=[C]O[C]1[C]C([C])=C(C#CC([C])=[C][C]=[C][C]=[C][C]=C([C])[C]=[C][O])C([C])([C])[C]1 810.579840216 CNP0433831 C53H78O6 107.0853:[C8H9+H]+H+;119.0856:[C9H8+2H]+H+;121.1018:[C9H14-H]+;131.0865:[C10H12-H]+;145.1022:[C11H14-H]+;157.1006:[C12H12]+H+;159.1161:[C12H12+2H]+H+;163.1105:[C11H14O]+H+;169.1015:[C13H13]+;171.1171:[C13H15]+;173.1314:[C13H17]+;175.1124:[C12H15O]+;183.1158:[C14H13+H]+H+;185.1331:[C14H18-H]+;192.1394:[C13H20O]+;193.1196:[C12H17O2]+;197.1304:[C15H17]+;199.147:[C15H19]+;201.163:[C15H19+H]+H+;209.1315:[C16H17]+;210.1368:[C16H20-2H]+;211.1485:[C16H20-H]+;213.1632:[C16H20]+H+;223.148:[C17H21-2H]+;225.1621:[C17H21]+;227.1427:[C16H20O-H]+;228.1461:[C16H20O]+;232.1707:[C16H22O+H]+H+;235.1483:[C18H21-2H]+;236.1508:[C18H22-2H]+;239.14:[C13H19O4]+;239.1786:[C18H22]+H+;241.1568:[C17H22O-H]+;242.1542:[C17H22O]+;243.1692:[C17H22O]+H+;244.1693:[C17H24O]+;249.1634:[C19H23-2H]+;251.1783:[C19H23]+;253.1585:[C18H22O-H]+;254.1613:[C18H22O]+;255.1706:[C18H22O]+H+;258.1842:[C18H26O]+;267.1715:[C19H24O-H]+;269.1864:[C19H24O]+H+;270.1849:[C19H26O]+;279.1738:[C20H24O-H]+;279.2131:[C21H26]+H+;284.1994:[C20H28O]+;291.2102:[C22H27]+;293.1901:[C21H26O-H]+;296.2015:[C21H28O]+;310.2162:[C22H30O]+;317.2257:[C20H27O3+H]+H+;318.2296:[C20H27O3+2H]+H+;319.233:[C24H28+2H]+H+;325.2525:[C23H32O]+H+;335.2365:[C24H30O]+H+;336.2396:[C24H32O]+;337.2432:[C24H32O]+H+;338.2459:[C24H34O]+;352.2631:[C25H36O]+;370.2168:[C23H27O4+2H]+H+;373.2659:[C27H33O]+;388.284:[C28H38O-2H]+;389.2876:[C28H38O-H]+;390.2916:[C28H38O]+;406.2945:[C28H35O2+2H]+H+ UHFFFAOYSA RWKDTQKIZDLDQT 241.46354940322183 107.0853_2.0;119.0856_1.8;121.1018_2.7;131.0865_1.7;145.1022_3.3;157.1006_2.2;159.1161_2.3;163.1105_3.0;169.1015_1.9;171.1171_2.4;173.1314_3.8;175.1124_2.6;183.1158_3.8;185.1331_2.7;192.1394_3.0;193.1196_2.0;197.1304_1.8;199.147_4.8;201.163_1.9;209.1315_15.2;210.1368_3.7;211.1485_3.4;213.1632_4.3;223.148_2.3;225.1621_2.9;227.1427_56.5;228.1461_8.3;232.1707_2.0;235.1483_8.7;236.1508_2.2;239.14_2.3;239.1786_3.8;241.1568_4.8;242.1542_3.7;243.1692_1.8;244.1693_29.5;249.1634_3.3;251.1783_3.7;253.1585_52.1;254.1613_13.0;255.1706_2.5;258.1842_3.9;267.1715_2.8;269.1864_2.1;270.1849_60.8;279.1738_5.2;279.2131_3.6;284.1994_4.8;291.2102_3.0;293.1901_8.3;296.2015_5.6;310.2162_7.4;317.2257_95.6;318.2296_25.2;319.233_2.7;325.2525_3.2;335.2365_825.3;336.2396_199.8;337.2432_43.4;338.2459_3.2;352.2631_521.2;370.2168_2.3;373.2659_4.8;388.284_999.0;389.2876_247.6;390.2916_29.5;406.2945_695.0 67 93 747 747_CNP0433831 1.0 0.8528561815265754 InChI=1S/C47H75N3O8/c1-5-6-7-9-12-31-27-58-42(29(31)3)43(55)44(4,56)37-19-22-47(57)39-33(18-21-46(37,47)32-13-10-8-11-14-32)45(20-17-30-15-16-38(48)49-26-30)24-36(53)35(52)23-34(45)41(54)40(39)50-25-28(2)51/h15-16,26,28-29,31-37,42-43,50-53,55-57H,5-14,17-25,27H2,1-4H3,(H2,48,49)/p+1 1244.0;1492.0;1244.0;1392.0;1144.0;1244.0;1492.0;1144.0;1044.0;1244.0;1044.0;1492.0;1044.0;1392.0;1056.0;1144.0;1492.0;1392.0;1392.0;1256.0;1392.0;1308.0;1392.0;1144.0;1492.0;1392.0;1856.0;1392.0;696.0;696.0;1492.0;1392.0;1492.0;1856.0;1492.0;1492.0;1492.0;1856.0;1492.0;1244.0;1244.0;1392.0 2 100.0756:[C]([C])([C][N][C]=[C])[O];140.1068:[C][C][C][C]=[C][N][C][C]([C])[O];157.1006:[C]([C])[C]([C]=[C][N][C][C]([C])[O])[O];163.1105:[C]1[C][C][C][C]([C]1)[C]2[C][C][C][C]2[O];169.1015:[C][C][C][C]=C([C]=O)[N][C][C]([C])[O];175.1124:[c]1[c]c([C][C][C]([C])[C][C])[c]nc1=[N+];192.1394:[C]1[C][C][C][C]([C]1)C2([C][C])[C][C][C][C]2[O];209.1315:[c]1[c]c([C][C][C][C][C]([C][O])[O])[c]nc1=[N+];210.1368:[C]([C][c][c]nc=[N+])[C]1[C][C]([C]([C][C]1)[O])[O];211.1485:[C]([C][c][c]nc=[N+])[C]1[C][C]([C]([C][C]1)[O])[O];223.148:[c]1[c]c([C][C][C][C][C]([C]([C])[O])[O])[c]nc1=[N+];225.1621:[C]([C][c][c]nc([c])=[N+])[C]1[C][C]([C]([C][C]1)[O])[O];235.1483:[c]1[c]c([C][C][C]2[C][C]([C]([C][C]2)[O])[O])[c]nc1=[N+];236.1508:[c]1[c]c([C][C][C]2[C][C]([C]([C][C]2)[O])[O])[c]nc1=[N+];239.14:[C]([C][c][c]nc=[N+])[C]1[C][C]([C]([C][C]1[C]=O)[O])[O];249.1634:[c]1[c]c([C][C]C2([C][C]([C]([C][C]2)[O])[O])[C])[c]nc1=[N+];251.1783:[c]1[c]c([C][C][C]([C][C]([C]([C])[O])[O])[C][C])[c]nc1=[N+];253.1585:[C]([C][c][c]nc([c])=[N+])[C]1[C][C]([C]([C][C]1[C]=O)[O])[O];261.163:[c]1[c]c([C][C]C2([C][C]([C]([C][C]2)[O])[O])[C][C])[c]nc1=[N+];275.1799:[c]1[c]c([C][C]C2([C][C]([C]([C][C]2)[O])[O])[C][C][C])[c]nc1=[N+];284.1994:[C]1[C][C][C][C]([C]1)[C]2[C]([C][C][C]2[O])C([C])([C]([C]O[C])[O])[O];291.2102:[c]1[c]c([C][C]C2([C][C]([C]([C][C]2)[O])[O])[C]([C][C])[C])[c]nc1=[N+];293.1901:[C]1[C][C][C][C]([C]1)[C]2[C][C][C]C(=C([C]=O)[N][C][C]([C])[O])[C]2[O];297.1998:[C][C][C]1[C]=C(C([C]2[C][C]([C]([C]C12[C])[O])[O])=O)[N][C][C]([C])[O];307.2422:[C]1[C][C][C][C]([C]1)C23[C][C][C]C(=[C][N][C][C]([C])[O])C3([C][C][C]2)[O];310.2162:[C]1[C][C][C][C]([C]1)[C]2[C]([C][C][C]2[O])C([C])([C]([C]([C][C])O[C])[O])[O];311.1979:[C]([C])C12[C][C]([C]([C][C]2C(C(=[C][C]1[C][C])[N][C][C]([C])[O])=O)[O])[O];311.2202:[C]([C])C12[C][C]([C]([C][C]2C(C(=[C][C]1[C][C])[N][C][C]([C])[O])=O)[O])[O];334.2503:[C]1[C][C][C][C]([C]1)C23[C][C][C]C(=C([C]=O)[N][C][C]([C])[O])C3([C][C][C]2)[O];335.2365:[C]1[C][C][C][C]([C]1)[C]2[C]([C][C][C]2[O])C([C])([C]([C]3[C]([C])[C]([C])[C]O3)[O])[O];336.2396:[C]1[C][C][C][C]([C]1)[C]2[C]([C][C][C]2[O])C([C])([C]([C]3[C]([C])[C]([C])[C]O3)[O])[O];337.2432:[C]1[C][C][C][C]([C]1)[C]2[C]([C][C][C]2[O])C([C])([C]([C]3[C]([C])[C]([C])[C]O3)[O])[O];338.2459:[C]1[C][C][C][C]([C]1)[C]2[C]([C][C][C]2[O])C([C])([C]([C]3[C]([C])[C]([C])[C]O3)[O])[O];352.2631:[C]1[C][C][C][C]([C]1)[C]2[C]([C][C][C]2[O])C([C])([C]([C]3[C]([C])[C]([C][C])[C]O3)[O])[O];370.2168:[c]1[c]c([C][C]C23[C][C]([C]([C][C]3C(C(=[C][C]2[C])[N][C][C][C])=O)[O])[O])[c]nc1=[N+];370.2735:[C]1[C][C][C][C]([C]1)[C][C][C][C]C2([C][C]c3[c][c]c(=[N+])n[c]3)[C][C]([C]([C][C]2)[O])[O];371.2748:[C]1[C][C][C][C]([C]1)[C][C][C][C]C2([C][C]c3[c][c]c(=[N+])n[c]3)[C][C]([C]([C][C]2)[O])[O];372.2739:[C]1[C][C][C][C]([C]1)[C][C][C][C]C2([C][C]c3[c][c]c(=[N+])n[c]3)[C][C]([C]([C][C]2)[O])[O];388.284:[C]([C])[C][C][C][C][C]1[C]O[C]([C]1[C])[C]C([C])([C]2[C][C][C]([C]2[C]3[C][C][C][C][C]3)[O])[O];390.2916:[C]1[C][C][C][C]([C]1)C23[C][C][C][C]C3([C][C][C]2C([C])([C]([C]4[C]([C])[C]([C])[C]O4)[O])[O])[O];406.2945:[C]([C])[C][C][C][C]1[C]O[C]([C]1[C])[C](C([C])([C]2[C][C][C](C2([C])[C]3[C][C][C][C][C]3)[O])[O])[O];412.3036:[C]([C])[C][C][C][C][C]1[C]O[C]([C]1[C])[C](C([C])([C][C][C][C]([C]=[C][N][C][C]([C])[O])[O])[O])[O] 810.56269281209 CNP0147809 C47H76N3O8+ 100.0756:[C5H8NO+H]+H+;140.1068:[C8H13NO]+H+;157.1006:[C8H13NO2+H]+H+;163.1105:[C11H17O-2H]+;169.1015:[C9H13NO2+H]+H+;175.1124:[C11H15N2]+;192.1394:[C13H21O-H]+;209.1315:[C11H16N2O2]+H+;210.1368:[C11H17N2O2]+H+;211.1485:[C11H17N2O2+H]+H+;223.148:[C12H18N2O2]+H+;225.1621:[C12H18N2O2+2H]+H+;235.1483:[C13H19N2O2]+;236.1508:[C13H19N2O2]+H+;239.14:[C12H17N2O3+H]+H+;249.1634:[C14H20N2O2]+H+;251.1783:[C14H21N2O2+H]+H+;253.1585:[C13H18N2O3+2H]+H+;261.163:[C15H22N2O2-H]+;275.1799:[C16H24N2O2-H]+;284.1994:[C16H26O4+H]+H+;291.2102:[C17H24N2O2+2H]+H+;293.1901:[C17H25NO3+H]+H+;297.1998:[C16H24NO4+2H]+H+;307.2422:[C19H30NO2+2H]+H+;310.2162:[C18H30O4]+;311.1979:[C17H26NO4+2H]+H+;311.2202:[C17H26NO4+2H]+H+;334.2503:[C20H30NO3+H]+H+;335.2365:[C20H33O4-2H]+;336.2396:[C20H33O4-H]+;337.2432:[C20H33O4]+;338.2459:[C20H33O4]+H+;352.2631:[C21H35O4]+H+;370.2168:[C21H28N3O3]+;370.2735:[C23H35N2O2-H]+;371.2748:[C23H35N2O2]+;372.2739:[C23H35N2O2]+H+;388.284:[C25H42O3-2H]+;390.2916:[C24H38O4]+;406.2945:[C25H43O4-H]+;412.3036:[C23H41NO5]+H+ UHFFFAOYSA HVDZCAGTGNRDMU 205.9336807218854 100.0756_10.9;140.1068_2.3;157.1006_2.2;163.1105_3.0;169.1015_1.9;175.1124_2.6;192.1394_3.0;209.1315_15.2;210.1368_3.7;211.1485_3.4;223.148_2.3;225.1621_2.9;235.1483_8.7;236.1508_2.2;239.14_2.3;249.1634_3.3;251.1783_3.7;253.1585_52.1;261.163_2.3;275.1799_1.8;284.1994_4.8;291.2102_3.0;293.1901_8.3;297.1998_2.1;307.2422_7.8;310.2162_7.4;311.1979_2.0;311.2202_1.9;334.2503_2.1;335.2365_825.3;336.2396_199.8;337.2432_43.4;338.2459_3.2;352.2631_521.2;370.2168_2.3;370.2735_868.7;371.2748_217.2;372.2739_22.2;388.284_999.0;390.2916_29.5;406.2945_695.0;412.3036_2.8 42 93 747 747_CNP0147809 0.9257005202904944 0.5367634909316455 InChI=1S/C53H78O6/c1-6-14-40-51-32-31-50-23-13-19-38(21-20-37-15-9-7-10-16-37)22-24-49(41-34-46(3,44(56)57)26-25-45(41,2)27-28-47(49,50)4)30-29-48(50,5)52(51,36-54)42(55)35-53(40,58)59-43(51)33-39-17-11-8-12-18-39/h8,11-12,17-18,37-38,40-43,54-55,58H,6-7,9-10,14-16,19-22,24-36H2,1-5H3,(H,56,57) 1492.0;1044.0;1492.0;1256.0;1144.0;1516.0;1404.0;1616.0;1404.0;1156.0;1504.0;1492.0;1404.0;1392.0;1392.0;1492.0;1504.0;1244.0;1492.0;1504.0;1404.0;1592.0;1244.0;1144.0;1044.0;1492.0;1044.0;1244.0;1044.0;1044.0;1144.0;1244.0;1392.0;1144.0;1044.0;1244.0;1920.0;2020.0;2120.0;2120.0;1592.0 2 107.0853:[C](C#[C])[C]([C][C])[C][C];119.0856:[C]([C])[C][C][C][C][C]C#[C];121.1018:[C]1[C]C([C])([C])[C][C][C]1[C];131.0865:[c]1[c][c][c]c([c]1)[C][C][C][C];145.1022:[c]1[c][c][c]c([c]1)[C][C][C][C][C];163.1105:[C]1[C]C([C])([C][C])[C][C]C1([C])[C]=O;171.1171:[C]([C])[C][C][C][C][C]c1[c][c][c][c][c]1;173.1314:[C]([C])[C][C][C][C][C]c1[c][c][c][c][c]1;185.1331:[C]([C])[C][C][C]([C])[C][C]c1[c][c][c][c][c]1;193.1196:[C]1[C]C([C])([C])[C]([C]C1([C])C(=O)[O])[C][C];199.147:[C]([C])[C][C][C]([C][C])[C][C]c1[c][c][c][c][c]1;201.163:[C]([C])[C][C][C]([C][C])[C][C]c1[c][c][c][c][c]1;228.1461:[C]([C])[C][C]1[C]2[C]([C])OC1([C][C]([C]2[C][O])[O])[O];239.14:[C]([C])[C][C]1C2([C][C])[C]OC1([C][C]([C]2[C][O])[O])[O];241.1568:[C]([C])[C][C]1C2([C][C])[C]OC1([C][C]([C]2[C][O])[O])[O];242.1542:[C]([C])[C][C]1C2([C][C])[C]OC1([C][C]([C]2[C][O])[O])[O];243.1692:[C]([C])[C][C]1C2([C][C])[C]OC1([C][C]([C]2[C][O])[O])[O];244.1693:[C]([C])[C][C]1C2([C][C])[C]OC1([C][C]([C]2[C][O])[O])[O];245.1534:[C]([C])[C][C]1[C]([C])[C]([C]c2[c][c][c][c][c]2)OC1([C])[O];254.1613:[C]([C])[C][C]1C2([C][C])[C]([C])OC1([C][C]([C]2[C][O])[O])[O];255.1706:[C]([C])[C][C]1C2([C][C])[C]([C])OC1([C][C]([C]2[C][O])[O])[O];258.1842:[C]([C])[C][C]1C2([C][C])[C]([C])OC1([C][C]([C]2[C][O])[O])[O];267.1715:[C]([C])[C][C]1C2([C][C])[C]([C][c])OC1([C][C]([C]2[C][O])[O])[O];269.1864:[C]([C])[C][C]1C2([C][C])[C]([C][c])OC1([C][C]([C]2[C][O])[O])[O];270.1849:[C]([C])[C][C]1C2([C][C])[C]([C][c])OC1([C][C]([C]2[C][O])[O])[O];296.2015:[C]([C])[C][C]1C2([C][C])[C]([C][c][c][c])OC1([C][C]([C]2[C][O])[O])[O];308.2458:[C]1[C][C][C][C]([C]1)[C][C][C]2[C]C#C[C]3C([C])([C])[C]([C][C]2)[C][C][C]3[C];311.1979:C(#[C])[C]1C2([C])[C][C]C3([C])[C][C]C([C])([C][C]3[C]2[C][C][C]1[C])C(=O)[O];317.2257:[C]([C])[C][C]1C2([C][C])[C]([C]c3[c][c][c][c][c]3)OC1([C][C]([C]2[C])[O])[O];318.2296:[C]([C])[C][C]1C([C][C])([C][C]c2[c][c][c][c][c]2)[C]([C][O])[C]([C][C]1[O])[O];319.233:[C]([C])[C][C]1C([C][C])([C][C]c2[c][c][c][c][c]2)[C]([C][O])[C]([C][C]1[O])[O];353.2484:C(#[C])C1([C][C])C2([C])[C][C]C3([C])[C][C]C([C])([C][C]3C2([C])[C][C][C]1[C])C(=O)[O];354.2507:C(#[C])C1([C][C])C2([C])[C][C]C3([C])[C][C]C([C])([C][C]3C2([C])[C][C][C]1[C])C(=O)[O];355.2533:C(#[C])C1([C][C])C2([C])[C][C]C3([C])[C][C]C([C])([C][C]3C2([C])[C][C][C]1[C])C(=O)[O];370.2168:[C]([C])[C][C]1C23[C][C][C][C]([C])C3([C][O])[C]([C]C1([O])O[C]2[C]c4[c][c][c][c][c]4)[O];370.2735:[C]1C#C[C]2C3([C])[C][C]C4([C])[C][C]C([C])([C][C]4C3([C][C][C]1)[C][C][C]2[C])C(=O)[O];406.2945:[C]1C#C[C]2C3([C])[C][C]C4([C])[C][C]C([C])([C][C]4C3([C][C][C]1[C][C][C])[C][C][C]2[C])C(=O)[O];407.2982:[C]1C#CC2([C][C])C3([C])[C][C]C4([C])[C][C]C([C])([C][C]4C3([C][C][C]1[C])[C][C][C]2[C])C(=O)[O];408.3027:[C]1C#CC2([C][C])C3([C])[C][C]C4([C])[C][C]C([C])([C][C]4C3([C][C][C]1[C])[C][C][C]2[C])C(=O)[O];409.3018:[C]1C#CC2([C][C])C3([C])[C][C]C4([C])[C][C]C([C])([C][C]4C3([C][C][C]1[C])[C][C][C]2[C])C(=O)[O];425.2668:[C]([C])[C][C]1C23[C][C][C](C#[C])C([C])([C][C])C3([C][O])[C]([C]C1([O])O[C]2[C]c4[c][c][c][c][c]4)[O] 810.579840216 CNP0091480 C53H78O6 107.0853:[C8H11]+;119.0856:[C9H12-H]+;121.1018:[C9H14-H]+;131.0865:[C10H10]+H+;145.1022:[C11H12]+H+;163.1105:[C11H16O-H]+;171.1171:[C13H16-H]+;173.1314:[C13H16]+H+;185.1331:[C14H18-H]+;193.1196:[C12H18O2-H]+;199.147:[C15H20-H]+;201.163:[C15H20]+H+;228.1461:[C12H19O4]+H+;239.14:[C13H21O4-2H]+;241.1568:[C13H21O4]+;242.1542:[C13H21O4]+H+;243.1692:[C13H21O4+H]+H+;244.1693:[C13H21O4+2H]+H+;245.1534:[C16H21O2]+;254.1613:[C14H23O4-H]+;255.1706:[C14H23O4]+;258.1842:[C14H23O4+2H]+H+;267.1715:[C15H23O4]+;269.1864:[C15H23O4+H]+H+;270.1849:[C15H23O4+2H]+H+;296.2015:[C17H25O4+2H]+H+;308.2458:[C23H34-2H]+;311.1979:[C21H28O2-H]+;317.2257:[C20H26O3+2H]+H+;318.2296:[C20H28O3+H]+H+;319.233:[C20H28O3+2H]+H+;353.2484:[C24H34O2-H]+;354.2507:[C24H34O2]+;355.2533:[C24H34O2]+H+;370.2168:[C23H31O4-H]+;370.2735:[C25H35O2+2H]+H+;406.2945:[C28H40O2-2H]+;407.2982:[C28H41O2-2H]+;408.3027:[C28H41O2-H]+;409.3018:[C28H41O2]+;425.2668:[C27H35O4+H]+H+ UHFFFAOYSA ZSKRKNDRDJRMKU 129.60881771041923 107.0853_2.0;119.0856_1.8;121.1018_2.7;131.0865_1.7;145.1022_3.3;163.1105_3.0;171.1171_2.4;173.1314_3.8;185.1331_2.7;193.1196_2.0;199.147_4.8;201.163_1.9;228.1461_8.3;239.14_2.3;241.1568_4.8;242.1542_3.7;243.1692_1.8;244.1693_29.5;245.1534_3.0;254.1613_13.0;255.1706_2.5;258.1842_3.9;267.1715_2.8;269.1864_2.1;270.1849_60.8;296.2015_5.6;308.2458_2.9;311.1979_2.0;317.2257_95.6;318.2296_25.2;319.233_2.7;353.2484_269.3;354.2507_73.8;355.2533_10.9;370.2168_2.3;370.2735_868.7;406.2945_695.0;407.2982_160.7;408.3027_24.3;409.3018_3.6;425.2668_2.3 41 93 747 747_CNP0091480 0.7581983047111699 0.245511279723999 InChI=1S/C53H78O6/c1-8-11-36-13-10-22-50-28-29-51-41(12-9-2)53(57,59-43(51)31-38-16-14-37(15-17-38)21-30-58-7)33-40-19-18-39(48(50,6)52(40,51)35-54)32-49(23-20-36)42-34-46(4,44(55)56)25-24-45(42,3)26-27-47(49,50)5/h14-17,36,39-43,54,57H,8-9,11-13,18-21,23-35H2,1-7H3,(H,55,56) 1492.0;796.0;808.0;1392.0;796.0;1392.0;1392.0;1068.0;1504.0;1404.0;1504.0;708.0;1492.0;1404.0;1392.0;1404.0;1392.0;1492.0;1492.0;1392.0;1492.0;1504.0 2 107.0853:[C]([C])[C][C]([C]C#[C])[C];119.0856:[c]1[c]c([c][c]c1[C])[C][C];121.1018:[C]([C])[C][C]([C]C#[C])[C][C];131.0865:[c]1[c]c([c][c]c1[C][C])[C][C];163.1105:[c]1[c]c([c][c]c1[C][C])[C][C]O[C];175.1124:[c]1[c]c([c][c]c1[C][C][C])[C][C]O[C];193.1196:[C]1[C]C([C])([C])[C]([C]C1([C])C(=O)[O])[C][C];232.1707:[C]([C])[C][C][C][C][C]c1[c][c]c([c][c]1)[C][C]O[C];236.1508:[c]1[c]c([c][c]c1[C][C]O[C]([C][C])[O])[C][C]O[C];243.1692:[C]([C])[C][C][C]([C])[C][C]c1[c][c]c([c][c]1)[C][C]O[C];244.1693:[C]([C])[C][C][C]([C])[C][C]c1[c][c]c([c][c]1)[C][C]O[C];245.1534:[C]([C])[C][C][C][C]([C]c1[c][c]c([c][c]1)[C][C]O[C])[O];258.1842:[C]([C])[C][C][C]([C][C])[C][C]c1[c][c]c([c][c]1)[C][C]O[C];317.2257:[C]([C])[C][C]1[C]([C][C])[C]([C]c2[c][c]c([c][c]2)[C][C]O[C])OC1([C])[O];318.2296:[C]([C])[C][C]1[C]([C][C])[C]([C]c2[c][c]c([c][c]2)[C][C]O[C])OC1([C])[O];319.233:[C]([C])[C][C]C([C][C][C][C])([O])O[C][C]c1[c][c]c([c][c]1)[C][C]O[C];354.2507:[C]([C])[C][C]([C])[C][C][C]1[C]2[C]C([C])([C][C]C2([C])[C][C]C1([C])[C]C#[C])C(=O)[O];355.2533:[C]([C])[C][C]([C])[C][C][C]1[C]2[C]C([C])([C][C]C2([C])[C][C]C1([C])[C]C#[C])C(=O)[O];370.2735:[C]([C])[C][C]([C])[C][C][C]1[C]2[C]C([C])([C][C]C2([C])[C][C]C1([C])[C](C#[C])[C])C(=O)[O];408.3027:[C]([C])[C][C]([C])[C][C]C12[C][C][C]([C])[C](C#[C])C2([C])[C][C]C3([C])[C][C]C([C])([C][C]31)C(=O)[O];409.3018:[C]([C])[C][C]([C])[C][C]C12[C][C][C]([C])[C](C#[C])C2([C])[C][C]C3([C])[C][C]C([C])([C][C]31)C(=O)[O];425.2668:[C]([C])[C][C]1C23[C][C][C][C]([C])C3([C][O])[C]([C])[C]C1([O])O[C]2[C]c4[c][c]c([c][c]4)[C][C]O[C] 810.579840216 CNP0197263 C53H78O6 107.0853:[C8H12-H]+;119.0856:[C9H9+H]+H+;121.1018:[C9H14-H]+;131.0865:[C10H10]+H+;163.1105:[C11H14O]+H+;175.1124:[C12H14O]+H+;193.1196:[C12H18O2-H]+;232.1707:[C16H22O+H]+H+;236.1508:[C14H18O3+H]+H+;243.1692:[C17H24O-H]+;244.1693:[C17H24O]+;245.1534:[C16H22O2-H]+;258.1842:[C18H26O]+;317.2257:[C20H29O3]+;318.2296:[C20H29O3]+H+;319.233:[C20H30O3]+H+;354.2507:[C24H35O2-H]+;355.2533:[C24H35O2]+;370.2735:[C25H37O2]+H+;408.3027:[C28H41O2-H]+;409.3018:[C28H41O2]+;425.2668:[C27H38O4-H]+ UHFFFAOYSA BJMCTNXOSHLMQI 59.28202502068408 107.0853_2.0;119.0856_1.8;121.1018_2.7;131.0865_1.7;163.1105_3.0;175.1124_2.6;193.1196_2.0;232.1707_2.0;236.1508_2.2;243.1692_1.8;244.1693_29.5;245.1534_3.0;258.1842_3.9;317.2257_95.6;318.2296_25.2;319.233_2.7;354.2507_73.8;355.2533_10.9;370.2735_868.7;408.3027_24.3;409.3018_3.6;425.2668_2.3 22 93 747 747_CNP0197263 0.6056115639340723 1.0 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108 173 750 750_CNP0222364 0.9982447020122153 0.966886141357962 InChI=1S/C24H42N2O4/c1-16(23(29)26-13-6-5-7-14-26)18-8-11-24(3)12-9-19(17(2)21(24)22(18)28)25-20(27)10-15-30-4/h16-19,21-22,28H,5-15H2,1-4H3,(H,25,27) 1492.0;1392.0;1044.0;1492.0;1001.0;1101.0;1201.0;1244.0;1001.0;448.0;1201.0;1244.0;796.0;796.0;1201.0;1144.0;348.0;696.0;796.0;1144.0;796.0;696.0;696.0;796.0;1156.0;1044.0;796.0;696.0;796.0;1506.0;1144.0;796.0;696.0;1492.0;796.0;1392.0;1506.0;1144.0;796.0;696.0;696.0;796.0;1492.0;1256.0;1156.0;1056.0;796.0;696.0;696.0;1392.0;796.0;1392.0;896.0;696.0;696.0;1144.0;696.0;1044.0;1144.0;1244.0;896.0;696.0;696.0;1144.0;696.0;696.0;796.0;808.0;708.0;696.0;696.0;1144.0;696.0;908.0;808.0;708.0;896.0;696.0;696.0;708.0;653.0;696.0;448.0;808.0;653.0;696.0;696.0;958.0;1001.0;348.0;1161.0;1061.0;970.0;1001.0;1101.0;1201.0;610.0;710.0;920.0;820.0;720.0;808.0;460.0;360.0;448.0;348.0;348.0 2 81.0704:[C]([C])[C][C]([C])[C];83.0853:[C]([C])[C]([C])[C][C];85.0646:[C]([C])[C]([C])[C][O];95.0854:[C]([C])[C]([C])[C][C][C];97.0648:[C][C][C][C]([C])[C]=O;100.0753:[C]([C])[N]C([C][C])=O;107.0854:[C]1[C][C][C]([C])[C][C]1[C];109.0647:[C]1[C][C][C]([C][C]1[C])[O];109.1018:[C]1[C][C][C]([C])[C][C]1[C];111.0793:[C]1[C][C][C]N([C]1)[C]=O;121.101:[C]1[C][C][C]([C])[C]C1([C])[C];123.0811:[C]1[C][C][C]([C]C1([C])[C])[O];128.0623:[C]([C]C(=N[C][C])[O])O[C];131.0853:[C]([C]C(=N[C][C])[O])O[C];135.1175:[C]([C])C1([C])[C][C][C][C]([C])[C]1;137.0953:[C]1[C][C][C]N([C]1)C([C][C])=O;140.1064:[C]1[C][C][C]N([C]1)C([C][C])=O;143.0854:[C]([C]C(=N[C][C][C])[O])O[C];145.1007:[C]([C]C(=N[C][C][C])[O])O[C];155.0854:[C][C][C]([C])N=C([C][C]O[C])[O];156.0936:[C]([C]C(=N[C]([C])[C][C])[O])O[C];157.1008:[C]([C]C(=N[C]([C])[C][C])[O])O[C];158.1066:[C]([C]C(=N[C]([C])[C][C])[O])O[C];159.117:[C]([C]C(=N[C]([C])[C][C])[O])O[C];163.1102:[C]1[C][C][C]N([C]1)C([C]([C])[C][C])=O;169.1007:[C]1[C][C][C]N([C]1)C([C][C][C][O])=O;170.1077:[C][C][C]([C][C])N=C([C][C]O[C])[O];171.1166:[C][C][C]([C][C])N=C([C][C]O[C])[O];173.1318:[C][C][C]([C][C])N=C([C][C]O[C])[O];179.0861:[C]1[C][C]([C]([C])C([N])=O)[C]([C][C]1[C])[O];181.1001:[C]1[C][C]([C]([C])[C]([C][O])[C]1[C])N=[C][O];182.108:[C]1[C][C][C]N([C]1)C([C]([C])[C][C][O])=O;183.1156:[C]1[C][C][C]N([C]1)C([C]([C])[C][C][O])=O;185.0958:[C]([C]C(=N[C][C]([C])[C][C][O])[O])O[C];185.1326:[C]1[C][C][C]N([C]1)C([C]([C])[C][C][O])=O;187.1109:[C]([C]C(=N[C][C]([C])[C][C][O])[O])O[C];193.1:[C]1[C][C]([C]([C])C([N])=O)[C]([C]C1([C])[C])[O];195.1163:[C]1[C][C]([C]([C])[C]([C][O])[C]1[C])N=C([C])[O];196.1218:[C]1[C][C][C]N([C]1)C([C]([C])[C]([C])[C][O])=O;197.1319:[C]1[C][C][C]N([C]1)C([C]([C])[C]([C])[C][O])=O;198.1371:[C]1[C][C][C]N([C]1)C([C]([C])[C]([C])[C][O])=O;199.1485:[C]1[C][C][C]N([C]1)C([C]([C])[C]([C])[C][O])=O;200.1525:[C]([C])[C]([C])[C][C][C]N=C([C][C]O[C])[O];207.1155:[C]1[C][C]([C]([C])[C]([C][O])[C]1[C])N=C([C][C])[O];208.1246:[C]1[C][C]([C]([C])[C]([C][O])[C]1[C])N=C([C][C])[O];209.1325:[C]1[C][C]([C]([C])[C]([C][O])[C]1[C])N=C([C][C])[O];210.137:[C]1[C][C]([C]([C])[C][C]1[C])N=C([C][C]O[C])[O];211.1471:[C]1[C][C]([C]([C])[C][C]1[C])N=C([C][C]O[C])[O];212.1525:[C]1[C][C]([C]([C])[C][C]1[C])N=C([C][C]O[C])[O];213.1272:[C]([C][C]N=C([C][C]O[C])[O])[C]([C])[C][C][O];213.1638:[C]1[C][C]([C]([C])[C][C]1[C])N=C([C][C]O[C])[O];215.1437:[C][C][C]([C]([C])[C][C][O])N=C([C][C]O[C])[O];221.13:[C]1[C][C][C]([C]2[C]([C])[C]([C][C]C12[C])N=[C][O])[O];223.1485:[C]1[C][C][C]([C]2[C]([C])[C]([C][C]C12[C])N=[C][O])[O];224.1529:[C]1[C][C][C]([C]2[C]([C])[C]([C][C]C12[C])N=[C][O])[O];225.1279:[C]1[C][C]([C][C]([C][O])[C]1[C])N=C([C][C]O[C])[O];225.1636:[C]1[C][C]([C]([C])[C]C1([C])[C])N=C([C][C]O[C])[O];227.1431:[C]1[C][C]([C][C]([C][O])[C]1[C])N=C([C][C]O[C])[O];228.1471:[C]1[C][C]([C][C]([C][O])[C]1[C])N=C([C][C]O[C])[O];229.1572:[C]1[C][C]([C][C]([C][O])[C]1[C])N=C([C][C]O[C])[O];235.1468:[C]1[C][C][C]([C]2[C]([C])[C]([C][C]C12[C])N=C([C])[O])[O];237.1619:[C]1[C][C][C]([C]2[C]([C])[C]([C][C]C12[C])N=C([C])[O])[O];238.1688:[C]1[C][C][C]([C]2[C]([C])[C]([C][C]C12[C])N=C([C])[O])[O];239.1406:[C]1[C][C]([C][C]([C][O])C1([C])[C])N=C([C][C]O[C])[O];239.1798:[C]([C])C1([C])[C][C][C]([C]([C])[C]1)N=C([C][C]O[C])[O];241.1592:[C]1[C][C]([C]([C])[C]([C][O])[C]1[C])N=C([C][C]O[C])[O];243.171:[C]1[C][C]([C]([C])[C]([C][O])[C]1[C])N=C([C][C]O[C])[O];249.1642:[C]1[C][C][C]([C]2[C]([C])[C]([C][C]C12[C])N=C([C][C])[O])[O];250.1692:[C]1[C][C][C]([C]2[C]([C])[C]([C][C]C12[C])N=C([C][C])[O])[O];251.18:[C]1[C][C][C]N([C]1)C([C]([C])[C]2[C][C][C]([C])[C][C]2[O])=O;252.1864:[C]1[C][C][C]N([C]1)C([C]([C])[C]2[C][C][C]([C])[C][C]2[O])=O;253.1602:[C]([C])C1([C])[C][C][C]([C][C]1[C][O])N=C([C][C]O[C])[O];255.172:[C]1[C][C]([C]([C])[C]([C][O])C1([C])[C])N=C([C][C]O[C])[O];262.1718:[C]1[C][C][C]([C]2[C]([C])[C]([C][C]C12[C])N=[C][C][C]O[C])[O];263.1744:[C]1[C][C][C]([C]2[C]([C])[C]([C][C]C12[C])N=[C][C][C]O[C])[O];264.1853:[C]1[C][C][C]([C]2[C]([C])[C]([C][C]C12[C])N=[C][C][C]O[C])[O];265.1585:[C]1[C][C][C]([C]2[C][C]([C][C]C12[C])N=C([C][C]O[C])[O])[O];265.1945:[C]1[C][C][C]N([C]1)C([C]([C])[C]2[C][C]C([C])([C])[C][C]2[O])=O;267.1739:[C]1[C][C][C]([C]2[C][C]([C][C]C12[C])N=C([C][C]O[C])[O])[O];278.1997:[C]1[C][C]([C][C])[C]([C]2[C]([C])[C]([C][C]C12[C])N=C([C][C])[O])[O];279.1742:[C]1[C][C]([C]([C])[C]=O)[C]([C]2[C]([C])[C]([C][C]C12[C])N=[C][O])[O];280.2174:[C]1[C][C][C]N([C]1)C([C]([C])[C]2[C][C]C([C])([C][C])[C][C]2[O])=O;281.188:[C]1[C][C][C]([C]2[C]([C])[C]([C][C]C12[C])N=C([C][C]O[C])[O])[O];291.2111:[C]1[C][C]([C][C])[C]([C]2[C]([C])[C]([C][C]C12[C])N=[C][C][C]O[C])[O];293.19:[C]1[C][C]([C]([C])[C]=O)[C]([C]2[C]([C])[C]([C][C]C12[C])N=C([C])[O])[O];293.2261:[C]1[C][C][C]N([C]1)C([C]([C])[C]2[C][C]C([C])([C])[C]([C][C])[C]2[O])=O;307.2426:[C]1[C][C][C]N([C]1)C([C]([C])[C]2[C][C]C([C])([C][C])[C]([C][C])[C]2[O])=O;308.196:[C]1[C][C]([C]([C])C([N])=O)[C]([C]2[C]([C])[C]([C][C]C12[C])N=C([C])[O])[O];311.2047:[C]1[C][C]([C]([C])[C]([C]([C][C]([C])[C]=O)[O])[C]1[C])N=C([C][C]O[C])[O];311.2377:[C]1[C][C]([C][C])[C]([C]2[C]([C])[C]([C][C]C12[C])N=C([C][C]O[C])[O])[O];317.2256:[C]1[C][C][C]N([C]1)C([C][C]2[C][C]C3([C])[C][C][C]([C]([C])[C]3[C]2[O])[N])=O;318.2287:[C]1[C][C][C]N([C]1)C([C][C]2[C][C]C3([C])[C][C][C]([C]([C])[C]3[C]2[O])[N])=O;335.2365:[C]1[C][C]([C]([C])C([N])=O)[C]([C]2[C]([C])[C]([C][C]C12[C])N=[C][C][C]O[C])[O];336.2407:[C]([C])[C][N]C([C]([C])[C]1[C][C]C2([C])[C][C][C]([C]([C])[C]2[C]1[O])N=[C][O])=O;337.2426:[C]([C])[C][N]C([C]([C])[C]1[C][C]C2([C])[C][C][C]([C]([C])[C]2[C]1[O])N=[C][O])=O;352.2642:[C]([C])[C][N]C([C]([C])[C]1[C][C]C2([C])[C][C][C]([C]([C])[C]2[C]1[O])N=C([C])[O])=O;353.2482:[C]1[C][C]([C]([C])C([N])=O)[C]([C]2[C]([C])[C]([C][C]C12[C])N=C([C][C]O[C])[O])[O];354.2499:[C]1[C][C]([C]([C])C([N])=O)[C]([C]2[C]([C])[C]([C][C]C12[C])N=C([C][C]O[C])[O])[O];370.2739:[C]1[C][C][C]N([C]1)C([C]([C])[C]2[C][C]C3([C])[C][C][C]([C]([C])[C]3[C]2[O])N=[C][C][C])=O;371.2744:[C]1[C][C][C]N([C]1)C([C]([C])[C]2[C][C]C3([C])[C][C][C]([C]([C])[C]3[C]2[O])N=[C][C][C])=O;372.2661:[C]1[C][C][C]N([C]1)C([C]([C])[C]2[C][C]C3([C])[C][C][C]([C]([C])[C]3[C]2[O])N=[C][C][C])=O;388.2838:[C]1[C][C][C]N([C]1)C([C][C]2[C][C]C3([C])[C][C][C]([C]([C])[C]3[C]2[O])N=[C][C][C]O[C])=O;389.2878:[C]1[C][C][C]N([C]1)C([C]([C])[C]2[C][C]C3([C])[C][C][C]([C]([C])[C]3[C]2[O])N=C([C][C])[O])=O;390.2896:[C]1[C][C][C]N([C]1)C([C]([C])[C]2[C][C]C3([C])[C][C][C]([C]([C])[C]3[C]2[O])N=C([C][C])[O])=O;406.2959:[C]1[C][C][C]N([C]1)C([C][C]2[C][C]C3([C])[C][C][C]([C]([C])[C]3[C]2[O])N=C([C][C]O[C])[O])=O;407.2987:[C]1[C][C][C]N([C]1)C([C][C]2[C][C]C3([C])[C][C][C]([C]([C])[C]3[C]2[O])N=C([C][C]O[C])[O])=O;408.3035:[C]1[C][C][C]N([C]1)C([C][C]2[C][C]C3([C])[C][C][C]([C]([C])[C]3[C]2[O])N=C([C][C]O[C])[O])=O 422.31445782399993 CNP0287988 C24H42N2O4 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UHFFFAOYSA FJSCLNFECOUEBO 1330.295334254523 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422.318480584 CNP0314448 C29H42O2 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UHFFFAOYSA NOMDWAAODUIOPI 1133.5685491832287 77.0384_11.1;79.0537_28.9;81.0704_16.7;83.0853_22.2;85.0646_17.1;93.0693_33.3;95.0854_66.6;97.0648_12.9;105.0699_53.3;107.0854_37.7;109.1018_33.3;111.0793_13.3;119.0851_68.8;121.101_31.1;123.0811_19.8;128.0623_18.9;131.0853_37.7;133.1005_37.7;135.1175_20.4;137.0953_22.0;143.0854_66.6;144.0884_14.4;145.1007_62.2;147.1164_35.5;149.1326_12.0;155.0854_26.6;156.0936_17.8;157.1008_157.6;158.1066_11.5;159.117_59.9;160.1191_12.9;161.1325_12.9;169.1007_79.9;170.1077_13.1;171.1166_46.6;173.1318_46.6;175.1456_9.3;181.1001_13.3;182.108_13.1;183.1156_84.4;185.1326_59.9;186.1352_24.4;187.1475_12.9;196.1218_14.9;197.1319_68.8;198.1371_14.9;199.1485_91.0;200.1525_8.9;201.1646_9.1;209.1325_175.4;210.137_37.7;211.1471_75.5;212.1525_17.3;213.1638_16.0;217.1596_16.4;221.13_18.9;223.1485_64.4;224.1529_22.2;225.1636_55.5;226.1606_8.9;235.1468_53.3;236.1482_21.1;237.1619_28.9;238.1688_9.8;239.1798_9.5;240.1794_12.9;244.17_26.6;249.1642_46.6;250.1692_11.8;251.18_22.2;252.1864_14.2;264.1853_10.9;265.1945_12.4;270.1852_31.1;278.1997_13.5;280.2174_9.1;291.2111_44.4;293.2261_46.6;307.2426_20.2;311.2047_11.8;311.2377_13.5;317.2256_84.4;318.2287_44.4;335.2365_399.6;336.2407_82.1;337.2426_13.5;352.2642_266.4;353.2482_144.3;354.2499_31.1;370.2739_555.0;371.2744_97.7;372.2661_15.3;388.2838_999.0;389.2878_244.2;390.2896_26.6;406.2959_333.0;407.2987_79.9;408.3035_14.2 98 173 750 750_CNP0314448 0.8945943408753617 0.8238638792036077 InChI=1S/C24H42N2O4/c1-22(2)17-20(25-18-5-12-29-13-6-18)24(9-8-23(3,28)16-19(22)24)7-4-21(27)26-10-14-30-15-11-26/h18-20,25,28H,4-17H2,1-3H3 1101.0;696.0;1001.0;1392.0;305.0;1256.0;796.0;1101.0;348.0;305.0;1001.0;1244.0;896.0;1044.0;1070.0;448.0;1244.0;865.0;348.0;448.0;1070.0;1201.0;796.0;1244.0;765.0;665.0;348.0;405.0;305.0;305.0;710.0;1144.0;1244.0;1392.0;1268.0;1492.0;1592.0;1168.0;808.0;708.0;708.0;448.0;1392.0;348.0;1492.0;348.0;1506.0;1306.0;1306.0;1392.0;1561.0;1461.0;1361.0;1361.0;1461.0;1561.0;1506.0;1561.0;1144.0;1044.0;1361.0;1044.0;1392.0;1492.0;1056.0;1001.0;1044.0;1044.0;1044.0;1244.0;810.0;710.0;610.0;610.0;696.0;796.0;1158.0;896.0;796.0 2 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[C][C]2[N][C]4[C][C]O[C][C]4;406.2959:[C]([C]C(N1[C][C]O[C][C]1)=O)C23[C][C]C([C])([C][C]3[C]([C])[C][C]2[N][C]4[C][C]O[C][C]4)[O];407.2987:[C]([C]C(N1[C][C]O[C][C]1)=O)C23[C][C]C([C])([C][C]3[C]([C])[C][C]2[N][C]4[C][C]O[C][C]4)[O];408.3035:[C]([C]C(N1[C][C]O[C][C]1)=O)C23[C][C]C([C])([C][C]3[C]([C])[C][C]2[N][C]4[C][C]O[C][C]4)[O] 422.314457824 CNP0168254 C24H42N2O4 83.0853:[C6H11]+;85.0646:[C5H9O]+;100.0753:[C5H10NO]+;109.0647:[C7H11O-2H]+;111.0793:[C7H11O]+;123.0811:[C8H13O-2H]+;128.0623:[C6H10NO2]+;131.0853:[C6H10NO2+2H]+H+;137.0953:[C9H15O-2H]+;143.0854:[C7H12NO2]+H+;155.0854:[C8H12NO2]+H+;156.0936:[C8H12NO2+H]+H+;157.1008:[C8H12NO2+2H]+H+;169.1007:[C9H14NO2]+H+;170.1077:[C9H14NO2+H]+H+;179.0861:[C10H15NO2-2H]+;181.1001:[C10H15NO2]+;182.108:[C10H15NO2]+H+;183.1156:[C10H16NO2]+H+;207.1155:[C12H19NO2-2H]+;208.1246:[C12H19NO2-H]+;209.1325:[C12H19NO2]+;210.137:[C12H19NO2]+H+;211.1471:[C12H19NO2+H]+H+;212.1525:[C12H19NO2+2H]+H+;221.13:[C13H21NO2-2H]+;223.1251:[C12H19NO3-2H]+;223.1485:[C13H22NO2-H]+;224.1529:[C13H22NO2]+;225.1279:[C12H19NO3]+;225.1636:[C13H22NO2]+H+;227.1431:[C12H20NO3]+H+;228.1471:[C12H20NO3+H]+H+;235.1468:[C14H21NO2]+;237.1619:[C14H22NO2]+H+;238.1688:[C14H24NO2]+;239.1406:[C13H20NO3]+H+;239.1798:[C14H24NO2]+H+;241.1592:[C13H20NO3+2H]+H+;249.1642:[C15H25NO2-2H]+;250.1692:[C15H25NO2-H]+;251.18:[C15H25NO2]+;252.1864:[C15H25NO2]+H+;253.1602:[C14H23NO3]+;255.172:[C14H23NO3+H]+H+;262.1718:[C16H26NO2-2H]+;263.1744:[C16H27NO2-2H]+;264.1853:[C16H27NO2-H]+;265.1585:[C15H24NO3-H]+;265.1945:[C16H27NO2]+;267.1739:[C15H24NO3]+H+;275.1788:[C17H27NO2-2H]+;278.1997:[C17H29NO2-H]+;279.1742:[C16H26NO3-H]+;280.2174:[C17H30NO2]+;281.188:[C15H25N2O3]+;291.2111:[C18H31NO2-2H]+;293.19:[C17H28NO3-H]+;293.2261:[C18H32NO2-H]+;302.198:[C19H30NO2-2H]+;307.2426:[C19H34NO2-H]+;308.196:[C17H29N2O3-H]+;311.2377:[C18H31NO3+H]+H+;317.2256:[C20H32NO2-H]+;318.2287:[C20H32NO2]+;335.2365:[C20H34NO3-H]+;336.2407:[C20H34NO3]+;337.2426:[C19H33N2O3]+;352.2642:[C20H34N2O3+H]+H+;353.2482:[C19H31N2O4+H]+H+;354.2499:[C19H31N2O4+2H]+H+;371.2744:[C23H37N2O2-2H]+;372.2661:[C23H37N2O2-H]+;388.2838:[C23H37N2O3-H]+;389.2878:[C23H37N2O3]+;390.2896:[C23H37N2O3]+H+;406.2959:[C23H39N2O4-H]+;407.2987:[C23H39N2O4]+;408.3035:[C23H39N2O4]+H+ UHFFFAOYSA ZSFZSZSHXYQECV 1133.517409843229 83.0853_22.2;85.0646_17.1;100.0753_71.0;109.0647_10.9;111.0793_13.3;123.0811_19.8;128.0623_18.9;131.0853_37.7;137.0953_22.0;143.0854_66.6;155.0854_26.6;156.0936_17.8;157.1008_157.6;169.1007_79.9;170.1077_13.1;179.0861_12.9;181.1001_13.3;182.108_13.1;183.1156_84.4;207.1155_18.0;208.1246_10.9;209.1325_175.4;210.137_37.7;211.1471_75.5;212.1525_17.3;221.13_18.9;223.1251_17.5;223.1485_64.4;224.1529_22.2;225.1279_21.5;225.1636_55.5;227.1431_133.2;228.1471_26.6;235.1468_53.3;237.1619_28.9;238.1688_9.8;239.1406_15.5;239.1798_9.5;241.1592_19.8;249.1642_46.6;250.1692_11.8;251.18_22.2;252.1864_14.2;253.1602_28.9;255.172_10.9;262.1718_12.7;263.1744_11.8;264.1853_10.9;265.1585_14.4;265.1945_12.4;267.1739_11.1;275.1788_37.7;278.1997_13.5;279.1742_28.9;280.2174_9.1;281.188_17.5;291.2111_44.4;293.19_28.9;293.2261_46.6;302.198_9.1;307.2426_20.2;308.196_16.0;311.2377_13.5;317.2256_84.4;318.2287_44.4;335.2365_399.6;336.2407_82.1;337.2426_13.5;352.2642_266.4;353.2482_144.3;354.2499_31.1;371.2744_97.7;372.2661_15.3;388.2838_999.0;389.2878_244.2;390.2896_26.6;406.2959_333.0;407.2987_79.9;408.3035_14.2 79 173 750 750_CNP0168254 0.9409729267886403 0.7940489892749044 InChI=1S/C29H42O2/c1-25(2)17-19-18(16-24(25)31)10-14-28(6)20(19)8-9-22-27(5)13-12-23(30)26(3,4)21(27)11-15-29(22,28)7/h8-9,16,21-23,30H,10-15,17H2,1-7H3 1856.0;1492.0;1156.0;1056.0;696.0;1492.0;1392.0;960.0;1492.0;1392.0;1392.0;1492.0;1656.0;1656.0;1156.0;1060.0;1856.0;1656.0;1156.0;1060.0;1856.0;1392.0;1656.0;960.0;1156.0;1856.0;1756.0;1656.0;1656.0;1756.0;1756.0;1656.0;1492.0;1492.0;1392.0;1392.0;1439.0;1144.0;1639.0;1592.0;1592.0;1492.0;1408.0;1392.0;1492.0;796.0;1592.0;696.0;1639.0;1539.0;1439.0;1439.0;1539.0;960.0;1520.0;1856.0;1756.0;796.0;1656.0;696.0;1244.0;1856.0;1592.0;1492.0;1492.0;1392.0;1392.0;1392.0;1392.0;1592.0;1492.0;1392.0;1044.0;1392.0;1492.0;1144.0;1492.0;1656.0;1592.0;1492.0;1392.0;796.0;696.0;1639.0;1244.0;1539.0;796.0;796.0;1592.0;1492.0;1392.0;796.0;1492.0;1320.0;1492.0;1308.0;1256.0;796.0;696.0;696.0;696.0;1144.0;1244.0;1492.0;808.0;708.0;708.0;448.0;348.0;348.0 2 77.0384:[C]=[C][C][C]([C])[C];79.0537:[C](=[C])[C][C]([C])[C];81.0704:[C][C][C][C]([C])[C];83.0853:[C][C][C][C]([C])[C];85.0646:C([C])([C])([C])[C]=O;93.0693:[C](=[C])[C][C]([C])[C][C];95.0854:[C](=[C])[C][C]([C])[C][C];97.0648:C([C])(C([C])([C])[C])=O;105.0699:[C]=[C][C]=[C][C][C]([C])[C];107.0854:[C]=[C][C]=[C][C][C]([C])[C];109.0647:[C]([C]C([C])([C])[C]=O)=[C];109.1018:[C]([C])[C]([C])[C]([C])[C][C];111.0793:[C]([C][C][O])[C]([C])[C][C];119.0851:[C]1=[C][C]C([C])([C])[C]([C])[C]1;121.101:[C]1[C][C]C([C])([C])[C][C]1[C];123.0811:[C]1=[C]C(C([C])([C])[C][C]1)=O;131.0853:[C]1=[C][C]C([C])([C][C])[C]([C])[C]1;133.1005:[C]1=[C][C]C([C])([C][C])[C]([C])[C]1;135.1175:[C]1[C][C]C([C])([C])[C]([C])[C]1[C];137.0953:C1([C])=[C]C(C([C])([C])[C][C]1)=O;145.1007:[C]1=[C][C]C([C])([C])C([C])([C][C])[C]1;147.0811:C1([C])=[C]C(C([C])([C])[C]C1=[C])=O;147.1164:[C]1=[C][C]C([C])([C])C([C])([C][C])[C]1;149.095:[C][C]C1=[C]C(C([C])([C])[C][C]1)=O;149.1326:[C]1[C][C]C([C])([C])[C]([C][C])[C]1[C];155.0854:[C]1=[C]C2=[C][C][C][C]C2([C])[C]([C])[C]1;156.0936:[C]1=[C]C2=[C][C][C][C]C2([C])[C]([C])[C]1;157.1008:[C]1=[C]C2=[C][C][C][C]C2([C])[C]([C])[C]1;158.1066:[C]1=[C]C2=[C][C][C][C]C2([C])[C]([C])[C]1;159.117:[C]1=[C]C2=[C][C][C][C]C2([C])[C]([C])[C]1;160.1191:[C]1=[C][C]C([C])([C][C])C([C])([C][C])[C]1;161.1325:[C]1=[C][C]C([C])([C][C])C([C])([C][C])[C]1;163.1102:[C]([C][C]=[C]C(C([C])([C])[C])=O)[C][C];169.1007:[C]1=[C]C2=[C]C([C][C]C2([C])[C]([C])[C]1)=[C];170.1077:[C]1=[C]C2=[C]C([C][C]C2([C])[C]([C])[C]1)=[C];171.1166:[C]1=[C]C2=[C]C([C][C]C2([C])[C]([C])[C]1)=[C];173.1318:[C]1[C]C2=[C][C]C([C])([C])[C]C2=[C][C]1[C];175.1112:[C]1[C]C2=[C]C([C]([C])[C]C2=[C][C]1[C])=O;175.1456:[C]1[C]C2=[C][C]C([C])([C])[C]C2=[C][C]1[C];177.1277:[C]1=[C]C(C([C])([C])[C]C1=[C][C]([C])[C])=O;182.108:[C]1=[C]C2=C([C])C([C][C]C2([C])[C]([C])[C]1)=[C];183.1156:[C]1=[C]C2=C([C])C([C][C]C2([C])[C]([C])[C]1)=[C];185.0958:[C]1[C]C2=[C]C([C]([C])[C]C2=C([C])[C]1[C])=O;185.1326:[C]1=[C]C2=C([C])C([C][C]C2([C])[C]([C])[C]1)=[C];186.1352:[C]1=[C]C2=C([C])C([C][C]C2([C])[C]([C])[C]1)=[C];187.1109:[C]1[C]C2=[C]C(C([C])([C])[C]C2=[C][C]1[C])=O;187.1475:[C]1=[C]C2=C([C])C([C][C]C2([C])[C]([C])[C]1)=[C];189.1269:[C]1[C]C2=[C]C(C([C])([C])[C]C2=[C][C]1[C])=O;196.1218:[C]=[C]C1=C2[C]C([C])([C])[C][C]=C2[C][C][C]1[C];197.1319:[C]=[C]C1=C2[C]C([C])([C])[C][C]=C2[C][C][C]1[C];198.1371:[C]=[C]C1=C2[C]C([C])([C])[C][C]=C2[C][C][C]1[C];199.1485:[C]=[C]C1=C2[C]C([C])([C])[C][C]=C2[C][C][C]1[C];200.1525:[C]=[C]C1=C2[C]C([C])([C])[C][C]=C2[C][C][C]1[C];201.122:[C]1[C]C2=[C]C(C([C])([C])[C]C2=C([C])[C]1[C])=O;201.1646:[C]1[C][C]C([C])([C])[C]2[C][C][C]([C])[C]([C])C12[C];211.1471:[C]1=[C]C2=C([C][C]([C])[C])[C][C][C]C2([C])[C]([C])[C]1;212.1525:[C]1=[C]C2=C([C][C]([C])[C])[C][C][C]C2([C])[C]([C])[C]1;213.1272:[C]=[C]C1=C2[C]C([C])([C])C([C]=C2[C][C][C]1[C])=O;213.1638:[C]1=[C]C2=C([C][C]([C])[C])[C][C][C]C2([C])[C]([C])[C]1;215.1437:[C]=[C]C1=C2[C]C([C])([C])C([C]=C2[C][C][C]1[C])=O;217.1596:[C](=[C])[C]1C2([C])[C][C][C]([C]([C])[C]2[C][C][C]1[C])[O];223.1485:[C]1=[C]C2=[C][C][C][C]C2([C])C3([C])[C][C][C][C]([C])[C]13;224.1529:[C]1=[C]C2=C([C][C]([C])[C])C([C][C]C2([C])[C]([C])[C]1)=[C];225.1636:[C]1=[C]C2=C([C][C]([C])[C])C([C][C]C2([C])[C]([C])[C]1)=[C];226.1286:[C](=[C]C1=C2[C]C([C])([C])C([C]=C2[C][C][C]1[C])=O)[C];226.1606:[C]1=[C]C2=C([C][C]([C])[C])C([C][C]C2([C])[C]([C])[C]1)=[C];227.1431:[C](=[C]C1=C2[C]C([C])([C])C([C]=C2[C][C][C]1[C])=O)[C];228.1471:[C](=[C]C1=C2[C]C([C])([C])C([C]=C2[C][C][C]1[C])=O)[C];229.1572:[C]1[C]C2=[C]C(C([C])([C])[C]C2=[C]C1([C])[C]([C])[C])=O;236.1482:[C]1=[C]C2=[C]C([C][C]C2([C])C3([C])[C][C][C][C]([C])[C]13)=[C];237.1619:[C]1=[C]C2=[C]C([C][C]C2([C])C3([C])[C][C][C][C]([C])[C]13)=[C];238.1688:[C]1=[C]C2=[C]C([C][C]C2([C])C3([C])[C][C][C][C]([C])[C]13)=[C];239.1406:[C]1=[C]C2=C3[C][C]([C])C([C]=C3[C][C]C2([C])[C]([C])[C]1)=O;239.1798:[C]1=[C]C2=[C]C([C][C]C2([C])C3([C])[C][C][C][C]([C])[C]13)=[C];240.1794:[C]1=[C]C2=[C]C([C][C]C2([C])C3([C])[C][C][C][C]([C])[C]13)=[C];241.1592:[C]1=[C]C2=C3[C][C]([C])C([C]=C3[C][C]C2([C])[C]([C])[C]1)=O;243.171:[C]=[C]C1=C2[C]C([C])([C])C([C]=C2[C][C]C1([C])[C][C])=O;244.17:[C]1[C]C2=[C]C(C([C])([C])[C]C2=[C]C1([C])[C]([C])[C][C])=O;250.1692:[C]1=[C]C2=C([C])C([C][C]C2([C])C3([C])[C][C][C][C]([C])[C]13)=[C];251.18:[C]1=[C]C2=C([C])C([C][C]C2([C])C3([C])[C][C][C][C]([C])[C]13)=[C];252.1864:[C]1=[C]C2=C([C])C([C][C]C2([C])C3([C])[C][C][C][C]([C])[C]13)=[C];253.1602:[C]1=[C]C2=C3[C]C([C])([C])C([C]=C3[C][C]C2([C])[C]([C])[C]1)=O;255.172:[C]1=[C]C2=C3[C]C([C])([C])C([C]=C3[C][C]C2([C])[C]([C])[C]1)=O;264.1853:[C]1=[C]C2=C3[C]C([C])([C])[C][C]=C3[C][C]C2([C])C([C])([C][C])[C]1;265.1585:[C]1=[C]C2=C3[C][C]([C])C([C]=C3[C][C]C2([C])C([C])([C][C])[C]1)=O;265.1945:[C]1=[C]C2=C3[C]C([C])([C])[C][C]=C3[C][C]C2([C])C([C])([C][C])[C]1;267.1739:[C]1=[C]C2=C3[C]C([C])([C])C([C]=C3[C][C]C2([C])C([C])([C])[C]1)=O;270.1852:[C]1=[C]C2=C3[C]C([C])([C])C([C]=C3[C][C]C2([C])C([C])([C])[C]1)=O;278.1997:[C]1=[C]C2=[C]C([C][C]C2([C])C3([C])[C][C][C]([C]([C])[C])[C]([C])[C]13)=[C];279.1742:[C]1=[C]C2=C([C])C([C][C]C2([C])C3([C])[C][C][C][C]([C])[C]13)=[C][C]=O;280.2174:[C]1=[C]C2=[C]C([C][C]C2([C])C3([C])[C][C][C]([C]([C])[C])[C]([C])[C]13)=[C];281.188:[C]1=[C]C2=C3[C]C([C])([C])C([C]=C3[C][C]C2([C])C([C])([C][C])[C]1)=O;293.2261:[C]1=[C]C2=C([C])C([C][C]C2([C])C3([C])[C][C][C]([C]([C])[C])[C]([C])[C]13)=[C];307.2426:[C]1=[C]C2=[C][C][C][C]C2([C])C3([C])[C][C][C]4C([C])([C])[C][C][C]C4([C])[C]13;311.2047:[C](=[C][C]=C1[C]C([C])([C])C([C]=[C]1)=O)[C]C2([C])[C][C][C](C([C])([C])[C]2)[O];311.2377:[C]1=[C]C2=[C][C][C][C]C2([C])C3([C])[C][C][C]4[C]([C])[C]([C][C]C4([C])[C]13)[O];318.2287:[C]1=[C]C2=[C]C([C][C]C2([C])C3([C])[C][C][C]4C([C])([C])[C][C][C]C4([C])[C]13)=[C];335.2365:[C]1=[C]C2=C3[C]C([C])([C])C([C]=C3[C][C]C2([C])C4([C])[C][C][C]C([C])([C])[C]14)=O;336.2407:[C]1=[C]C2=C3[C]C([C])([C])C([C]=C3[C][C]C2([C])C4([C])[C][C][C]C([C])([C])[C]14)=O;337.2426:[C]1=[C]C2=C3[C]C([C])([C])C([C]=C3[C][C]C2([C])C4([C])[C][C][C]C([C])([C])[C]14)=O;352.2642:[C]1=[C]C2=C([C])C([C][C]C2([C])C3([C])[C][C][C]4C([C])([C])[C]([C][C]C4([C])[C]13)[O])=[C];353.2482:[C]1=[C]C2=[C]C([C][C]C2([C])C3([C])[C][C][C]4[C]([C])[C]([C][C]C4([C])[C]13)[O])=[C][C]=O;354.2499:[C]1=[C]C2=[C]C([C][C]C2([C])C3([C])[C][C][C]4[C]([C])[C]([C][C]C4([C])[C]13)[O])=[C][C]=O;370.2739:[C]=[C]C1=C2[C]C([C])([C])C([C]=C2[C][C]C1([C])[C]([C])[C][C][C]C([C])([C])[C]([C])[O])=O;388.2838:[C]1=[C]C2=C3[C][C]([C])C([C]=C3[C][C]C2([C])C4([C])[C][C][C]5C([C])([C])[C][C][C]C5([C])[C]14)=O;389.2878:[C]1=[C]C2=C3[C][C]([C])C([C]=C3[C][C]C2([C])C4([C])[C][C][C]5C([C])([C])[C][C][C]C5([C])[C]14)=O;390.2896:[C]1=[C]C2=C3[C][C]([C])C([C]=C3[C][C]C2([C])C4([C])[C][C][C]5C([C])([C])[C][C][C]C5([C])[C]14)=O;406.2959:[C]1=[C]C2=C3[C][C]([C])C([C]=C3[C][C]C2([C])C4([C])[C][C][C]5C([C])([C])[C]([C][C]C5([C])[C]14)[O])=O;407.2987:[C]1=[C]C2=C3[C][C]([C])C([C]=C3[C][C]C2([C])C4([C])[C][C][C]5C([C])([C])[C]([C][C]C5([C])[C]14)[O])=O;408.3035:[C]1=[C]C2=C3[C][C]([C])C([C]=C3[C][C]C2([C])C4([C])[C][C][C]5C([C])([C])[C]([C][C]C5([C])[C]14)[O])=O 422.318480584 CNP0404269 C29H42O2 77.0384:[C6H7-2H]+;79.0537:[C6H8-H]+;81.0704:[C6H10-H]+;83.0853:[C6H10]+H+;85.0646:[C5H8O]+H+;93.0693:[C7H10-H]+;95.0854:[C7H10]+H+;97.0648:[C6H9O]+;105.0699:[C8H10-H]+;107.0854:[C8H10]+H+;109.0647:[C7H8O]+H+;109.1018:[C8H14-H]+;111.0793:[C7H11O]+;119.0851:[C9H11]+;121.101:[C9H14-H]+;123.0811:[C8H9O+H]+H+;131.0853:[C10H13-2H]+;133.1005:[C10H13]+;135.1175:[C10H16-H]+;137.0953:[C9H11O+H]+H+;145.1007:[C11H15-2H]+;147.0811:[C10H11O]+;147.1164:[C11H15]+;149.095:[C10H13O]+;149.1326:[C11H18-H]+;155.0854:[C12H13-2H]+;156.0936:[C12H13-H]+;157.1008:[C12H13]+;158.1066:[C12H13]+H+;159.117:[C12H13+H]+H+;160.1191:[C12H17-H]+;161.1325:[C12H17]+;163.1102:[C11H16O-H]+;169.1007:[C13H14-H]+;170.1077:[C13H14]+;171.1166:[C13H14]+H+;173.1318:[C13H16]+H+;175.1112:[C12H13O+H]+H+;175.1456:[C13H16+2H]+H+;177.1277:[C12H14O+2H]+H+;182.108:[C14H16-2H]+;183.1156:[C14H16-H]+;185.0958:[C13H14O-H]+;185.1326:[C14H16]+H+;186.1352:[C14H16+H]+H+;187.1109:[C13H16O-H]+;187.1475:[C14H16+2H]+H+;189.1269:[C13H16O]+H+;196.1218:[C15H18-2H]+;197.1319:[C15H18-H]+;198.1371:[C15H18]+;199.1485:[C15H18]+H+;200.1525:[C15H18+H]+H+;201.122:[C14H17O]+;201.1646:[C15H23-2H]+;211.1471:[C16H21-2H]+;212.1525:[C16H21-H]+;213.1272:[C15H18O-H]+;213.1638:[C16H21]+;215.1437:[C15H18O]+H+;217.1596:[C15H23O-2H]+;223.1485:[C17H21-2H]+;224.1529:[C17H22-2H]+;225.1636:[C17H22-H]+;226.1286:[C16H19O-H]+;226.1606:[C17H22]+;227.1431:[C16H19O]+;228.1471:[C16H19O]+H+;229.1572:[C16H21O]+;236.1482:[C18H22-2H]+;237.1619:[C18H22-H]+;238.1688:[C18H22]+;239.1406:[C17H19O]+;239.1798:[C18H22]+H+;240.1794:[C18H22+H]+H+;241.1592:[C17H19O+H]+H+;243.171:[C17H21O+H]+H+;244.17:[C17H23O]+H+;250.1692:[C19H24-2H]+;251.18:[C19H24-H]+;252.1864:[C19H24]+;253.1602:[C18H22O-H]+;255.172:[C18H22O]+H+;264.1853:[C20H26-2H]+;265.1585:[C19H23O-2H]+;265.1945:[C20H26-H]+;267.1739:[C19H24O-H]+;270.1852:[C19H24O+H]+H+;278.1997:[C21H28-2H]+;279.1742:[C20H24O-H]+;280.2174:[C21H28]+;281.188:[C20H26O-H]+;293.2261:[C22H30-H]+;307.2426:[C23H31]+;311.2047:[C21H28O2-H]+;311.2377:[C22H30O]+H+;318.2287:[C24H32-2H]+;335.2365:[C24H32O-H]+;336.2407:[C24H32O]+;337.2426:[C24H32O]+H+;352.2642:[C25H36O]+;353.2482:[C24H31O2+H]+H+;354.2499:[C24H31O2+2H]+H+;370.2739:[C25H36O2+H]+H+;388.2838:[C28H37O-H]+;389.2878:[C28H37O]+;390.2896:[C28H37O]+H+;406.2959:[C28H39O2-H]+;407.2987:[C28H39O2]+;408.3035:[C28H39O2]+H+ UHFFFAOYSA YBMMGZNGDURMBM 1092.4964382242115 77.0384_11.1;79.0537_28.9;81.0704_16.7;83.0853_22.2;85.0646_17.1;93.0693_33.3;95.0854_66.6;97.0648_12.9;105.0699_53.3;107.0854_37.7;109.0647_10.9;109.1018_33.3;111.0793_13.3;119.0851_68.8;121.101_31.1;123.0811_19.8;131.0853_37.7;133.1005_37.7;135.1175_20.4;137.0953_22.0;145.1007_62.2;147.0811_16.0;147.1164_35.5;149.095_31.1;149.1326_12.0;155.0854_26.6;156.0936_17.8;157.1008_157.6;158.1066_11.5;159.117_59.9;160.1191_12.9;161.1325_12.9;163.1102_16.2;169.1007_79.9;170.1077_13.1;171.1166_46.6;173.1318_46.6;175.1112_31.1;175.1456_9.3;177.1277_15.3;182.108_13.1;183.1156_84.4;185.0958_31.1;185.1326_59.9;186.1352_24.4;187.1109_28.9;187.1475_12.9;189.1269_19.1;196.1218_14.9;197.1319_68.8;198.1371_14.9;199.1485_91.0;200.1525_8.9;201.122_11.3;201.1646_9.1;211.1471_75.5;212.1525_17.3;213.1272_13.1;213.1638_16.0;215.1437_21.5;217.1596_16.4;223.1485_64.4;224.1529_22.2;225.1636_55.5;226.1286_9.3;226.1606_8.9;227.1431_133.2;228.1471_26.6;229.1572_14.2;236.1482_21.1;237.1619_28.9;238.1688_9.8;239.1406_15.5;239.1798_9.5;240.1794_12.9;241.1592_19.8;243.171_16.4;244.17_26.6;250.1692_11.8;251.18_22.2;252.1864_14.2;253.1602_28.9;255.172_10.9;264.1853_10.9;265.1585_14.4;265.1945_12.4;267.1739_11.1;270.1852_31.1;278.1997_13.5;279.1742_28.9;280.2174_9.1;281.188_17.5;293.2261_46.6;307.2426_20.2;311.2047_11.8;311.2377_13.5;318.2287_44.4;335.2365_399.6;336.2407_82.1;337.2426_13.5;352.2642_266.4;353.2482_144.3;354.2499_31.1;370.2739_555.0;388.2838_999.0;389.2878_244.2;390.2896_26.6;406.2959_333.0;407.2987_79.9;408.3035_14.2 110 173 750 750_CNP0404269 0.9520931053348796 0.7879196957190173 InChI=1S/C29H42O2/c1-17-8-9-19-12-14-28(6)20(24(19)18(17)2)10-11-23-27(5)16-21(30)25(31)26(3,4)22(27)13-15-29(23,28)7/h8-10,21-23,25,30-31H,11-16H2,1-7H3 1920.0;1324.0;796.0;1224.0;1392.0;1256.0;1056.0;1756.0;1920.0;1492.0;1656.0;1156.0;1492.0;696.0;1920.0;1044.0;1492.0;1492.0;696.0;1144.0;1392.0;696.0;1756.0;796.0;696.0;1492.0;1656.0;1392.0;1156.0;1656.0;1044.0;1656.0;1044.0;1756.0;1144.0;796.0;1920.0;1492.0;1324.0;2020.0;1224.0;1408.0;1156.0;1308.0;1308.0;1056.0;808.0;1408.0;1508.0;708.0;1656.0;708.0;1756.0;448.0;1044.0;348.0;1044.0;960.0;348.0;1060.0;2120.0;1244.0;1144.0;796.0;696.0;796.0;1392.0;2120.0;796.0;696.0;696.0;796.0;1392.0;1856.0;1756.0;1656.0;1656.0;1492.0;1244.0;1044.0;1044.0;1144.0;1244.0;1244.0;1144.0;796.0;696.0;696.0;796.0;1592.0;1244.0;1144.0;796.0;696.0;1756.0 2 77.0384:[c]([c])[c][c][c][C];79.0537:[c][c]c([C])[c][C];81.0704:[c][c]c([C])[c][C];83.0853:[C]([C])([C])[C]([C])[C];85.0646:[C]([C])([C]([C])[C])[O];93.0693:[C][C]c([c])[c][c][C];95.0854:[C]([C])[C]([C])[C]([C])[C];97.0648:[C]([C])[C]([C]([C])[C])[O];105.0699:[c]1[c]c([C])c([C])[c][c]1;107.0854:[c]([c]c([C])[c][C])[c][C];109.1018:[C]([C])[C]([C])[C]([C])[C][C];111.0793:[C][C][C][C]([C])[C][C][O];119.0851:[c]1[c]c([C])c([C])[c]c1[C];121.101:[C]1[C]=[C]C([C])([C])[C]([C])[C]1;128.0623:c([C])([c])c([C])c([c][c])[C]=[C];131.0853:[c]1[c]c([C])c([C])[c]c1[C][C];133.1005:[c]1[c]c([C])c([C])[c]c1[C][C];135.1175:[C]1[C]=[C]C([C])([C][C])[C]([C])[C]1;137.0953:[C]1[C][C]([C])[C]C([C])([C])[C]1[O];143.0854:c([C])([c])c([C])c(c([c])[C])[C]=[C];144.0884:c([C])([c])c([C])c(c([c])[C])[C]=[C];145.1007:c([C])([c])c([C])c(c([c])[C])[C]=[C];147.1164:[c]([c]c([C])[c][C])[c][C][C][C][C];149.1326:[c]([c]c([C])[c][C])[c][C][C][C][C];155.0854:[c]1[c][c]c([C])c2c1[C][C][C]([C])[C]2;156.0936:[c]1[c][c]c([C])c2c1[C][C][C]([C])[C]2;157.1008:[c]1[c][c]c([C])c2c1[C][C][C]([C])[C]2;158.1066:[c]1[c][c]c([C])c2c1[C][C][C]([C])[C]2;159.117:[c]1[c][c]c([C])c2c1[C][C][C]([C])[C]2;160.1191:[C]([C]c([c])[c]c([C])c([C])[c])[C][C];161.1325:[C]([C]c([c])[c]c([C])c([C])[c])[C][C];169.1007:[c]1[c][c]c([C])c2c1[C][C][C]([C])C2=[C];170.1077:[c]1[c][c]c([C])c2c1[C][C][C]([C])C2=[C];171.1166:[c]1[c]c([C])c([C])c2c1[C][C][C]([C])[C]2;173.1318:[c]1[c]c([C])c([C])c2c1[C][C][C]([C])[C]2;175.1456:[C][C]=C1c(c([C])[c][C])[c][C][C][C]1[C];181.1001:[c]1[c][c]c([C])c2c1[C][C][C]([C])C2=[C][C];182.108:[c]1[c][c]c([C])c2c1[C][C][C]([C])C2=[C][C];183.1156:[c]1[c]c([C])c([C])c2c1[C][C][C]([C])C2=[C];185.1326:[c]1[c]c([C])c([C])c2c1[C][C][C]([C])C2=[C];186.1352:[c]1[c]c([C])c([C])c2c1[C][C][C]([C])C2=[C];187.1475:[c]1[c]c([C])c([C])[c]c1[C][C][C]([C])[C][C];196.1218:[C]1[C]=C2c([c][C])c([c])[C][C]C2([C])[C]([C])[C]1;197.1319:[c]1[c]c([C])c([C])c2c1[C][C][C]([C])C2=[C][C];198.1371:[c]1[c]c([C])c([C])c2c1[C][C][C]([C])C2=[C][C];199.1485:[c]1[c]c([C])c([C])c2c1[C][C][C]([C])C2=[C][C];200.1525:[c]1[c]c([C])c([C])c2c1[C][C][C]([C])C2=[C][C];201.1646:[c]1[c]c([C])c([C])[c]c1[C][C][C]([C])[C]([C])[C];209.1325:[c]1[c]c([C])c([C])c2c1[C][C]C([C])([C]2)[C]([C])[C];210.137:[C]1[C]c([c])c(c([C])c([C])[c])C(=[C])C1([C])[C][C];211.1471:[C]1[C]c([c])c(c([C])c([C])[c])C(=[C])C1([C])[C][C];212.1525:[C]1[C]c([c])c(c([C])c([C])[c])C(=[C])C1([C])[C][C];213.1638:[c]1[c]c([C])c([C])[c]c1[C][C][C]([C])[C]([C])[C][C];221.13:[c]1[c][c]c([C])c2c1[C][C]C3([C])C2=[C][C][C][C]3[C];223.1485:[c]1[c][c]c([C])c2c1[C][C]C3([C])C2=[C][C][C][C]3[C];224.1529:[c]1[c][c]c([C])c2c1[C][C]C3([C])C2=[C][C][C][C]3[C];225.1636:[c]1[c][c]c([C])c2c1[C][C]C3([C])C2=[C][C][C][C]3[C];226.1606:[c]1[c][c]c([C])c2c1[C][C]C3([C])C2=[C][C][C][C]3[C];235.1468:[c]1[c][c]c([C])c2c1[C][C]C3([C])C2=[C][C][C]C3([C])[C];236.1482:[c]1[c][c]c([C])c2c1[C][C]C3([C])C2=[C][C][C]C3([C])[C];237.1619:[c]1[c]c([C])c([C])c2c1[C][C]C3([C])C2=[C][C][C][C]3[C];238.1688:[c]1[c]c([C])c([C])c2c1[C][C]C3([C])C2=[C][C][C][C]3[C];239.1798:[c]1[c]c([C])c([C])c2c1[C][C]C3([C])C2=[C][C][C][C]3[C];240.1794:[c]1[c]c([C])c([C])c2c1[C][C]C3([C])C2=[C][C][C][C]3[C];244.17:[C]1[C]=[C]C([C])([C][C])C2([C])[C][C][C]C([C])([C][C][O])[C]12;249.1642:[c]1[c][c]c([C])c2c1[C][C]C3([C])C2=[C][C][C]C3([C])[C][C];250.1692:[c]1[c][c]c([C])c2c1[C][C]C3([C])C2=[C][C][C]C3([C])[C][C];251.18:[c]1[c]c([C])c([C])c2c1[C][C]C3([C])C2=[C][C][C]C3([C])[C];252.1864:[c]1[c]c([C])c([C])c2c1[C][C]C3([C])C2=[C][C][C]C3([C])[C];264.1853:[C]1[C]=C2c(c([C])c([C])[c])c([c])[C][C]C2([C])[C]([C])[C]1[C][C];265.1945:[c]1[c]c([C])c([C])c2c1[C][C]C3([C])C2=[C][C][C]C3([C])[C][C];270.1852:[C]1[C]=[C][C]([C])C2([C])[C][C][C]3C([C])([C])[C]([C][C]C3([C])[C]12)[O];278.1997:[C]1[C]=C2c(c([C])c([C])[c])c([c])[C][C]C2([C])C([C])([C])[C]1[C][C];280.2174:[C]1[C]=C2c(c([C])c([C])[c])c([c])[C][C]C2([C])C([C])([C])[C]1[C][C];281.188:[c]1[c]c([C])c([C])c2c1[C][C][C]([C])C2=[C][C][C][C]([C])[C][C][O];291.2111:[c]1[c][c]c([C])c2c1[C][C]C3([C])C2=[C][C][C]4[C]([C])[C][C][C]C43[C];293.2261:[c]1[c][c]c([C])c2c1[C][C]C3([C])C2=[C][C][C]4[C]([C])[C][C][C]C43[C];307.2426:[c]1[c]c([C])c([C])c2c1[C][C]C3([C])C2=[C][C][C]4[C]([C])[C][C][C]C43[C];311.2047:[c]1[c]c([C])c([C])c([c]1)[C]=[C][C][C]C2([C])[C][C]([C](C([C])([C])[C]2)[O])[O];311.2377:[c]1[c]c([C])c([C])c2c1[C][C]C([C])([C]2)[C]([C])[C][C][C]C([C])([C])[C][O];335.2365:[c]1[c][c]c([C])c2c1[C][C]C3([C])C2=[C][C][C]4C([C])([C][C][O])[C][C][C]C43[C];336.2407:[c]1[c][c]c([C])c2c1[C][C]C3([C])C2=[C][C][C]4C([C])([C][C][O])[C][C][C]C43[C];337.2426:[c]1[c][c]c([C])c2c1[C][C]C3([C])C2=[C][C][C]4C([C])([C][C][O])[C][C][C]C43[C];352.2642:[c]1[c]c([C])c([C])c2c1[C][C]C3([C])C2=[C][C][C]4C([C])([C][C][O])[C][C][C]C43[C];353.2482:[c]1[c]c([C])c([C])c2c1[C][C]C([C])(C2=[C])[C]([C])[C][C][C]C([C])([C])[C]([C][O])[O];354.2499:[C]1[C]=C2[c]c([c])[C][C]C2([C])C3([C])[C][C][C]4C([C])([C])[C]([C]([C]C4([C])[C]13)[O])[O];370.2739:[C]1[C]=C2c([c][C])[c][C][C]C2([C])C3([C])[C][C][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422.318480584 CNP0130933 C29H42O2 77.0384:[C6H5]+;79.0537:[C6H8-H]+;81.0704:[C6H8]+H+;83.0853:[C6H10]+H+;85.0646:[C5H8O]+H+;93.0693:[C7H8]+H+;95.0854:[C7H12-H]+;97.0648:[C6H10O-H]+;105.0699:[C8H8]+H+;107.0854:[C8H10]+H+;109.1018:[C8H14-H]+;111.0793:[C7H12O-H]+;119.0851:[C9H10]+H+;121.101:[C9H12]+H+;128.0623:[C10H9-H]+;131.0853:[C10H12-H]+;133.1005:[C10H12]+H+;135.1175:[C10H14]+H+;137.0953:[C9H14O-H]+;143.0854:[C11H11]+;144.0884:[C11H11]+H+;145.1007:[C11H11+H]+H+;147.1164:[C11H15]+;149.1326:[C11H15+H]+H+;155.0854:[C12H12-H]+;156.0936:[C12H12]+;157.1008:[C12H12]+H+;158.1066:[C12H12+H]+H+;159.117:[C12H12+2H]+H+;160.1191:[C12H15]+H+;161.1325:[C12H15+H]+H+;169.1007:[C13H13]+;170.1077:[C13H13]+H+;171.1166:[C13H15]+;173.1318:[C13H15+H]+H+;175.1456:[C13H16+2H]+H+;181.1001:[C14H15-2H]+;182.108:[C14H15-H]+;183.1156:[C14H16-H]+;185.1326:[C14H16]+H+;186.1352:[C14H16+H]+H+;187.1475:[C14H18]+H+;196.1218:[C15H18-2H]+;197.1319:[C15H18-H]+;198.1371:[C15H18]+;199.1485:[C15H18]+H+;200.1525:[C15H18+H]+H+;201.1646:[C15H20]+H+;209.1325:[C16H19-2H]+;210.137:[C16H19-H]+;211.1471:[C16H19]+;212.1525:[C16H19]+H+;213.1638:[C16H22-H]+;221.13:[C17H19-2H]+;223.1485:[C17H19]+;224.1529:[C17H19]+H+;225.1636:[C17H19+H]+H+;226.1606:[C17H19+2H]+H+;235.1468:[C18H21-2H]+;236.1482:[C18H21-H]+;237.1619:[C18H22-H]+;238.1688:[C18H22]+;239.1798:[C18H22]+H+;240.1794:[C18H22+H]+H+;244.17:[C17H26O-2H]+;249.1642:[C19H23-2H]+;250.1692:[C19H23-H]+;251.18:[C19H24-H]+;252.1864:[C19H24]+;264.1853:[C20H25-H]+;265.1945:[C20H26-H]+;270.1852:[C19H28O-2H]+;278.1997:[C21H27-H]+;280.2174:[C21H27]+H+;281.188:[C20H26O-H]+;291.2111:[C22H27]+;293.2261:[C22H27+H]+H+;307.2426:[C23H30]+H+;311.2047:[C21H28O2-H]+;311.2377:[C22H31O]+;335.2365:[C24H31O]+;336.2407:[C24H31O]+H+;337.2426:[C24H31O+H]+H+;352.2642:[C25H34O+H]+H+;353.2482:[C24H34O2-H]+;354.2499:[C24H35O2-H]+;370.2739:[C25H37O2]+H+;371.2744:[C28H36-H]+;372.2661:[C28H36]+;388.2838:[C28H37O-H]+;389.2878:[C28H37O]+;390.2896:[C28H37O]+H+;406.2959:[C28H39O2-H]+;407.2987:[C28H39O2]+;408.3035:[C28H39O2]+H+ UHFFFAOYSA WDJDZMKAFALYIS 1084.0634177568572 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422.314457824 CNP0219883 C24H42N2O4 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422.318480584 CNP0360829 C29H42O2 77.0384:[C6H4]+H+;79.0537:[C6H8-H]+;81.0704:[C6H10-H]+;83.0853:[C6H10]+H+;85.0646:[C5H6O+2H]+H+;93.0693:[C7H10-H]+;95.0854:[C7H10]+H+;97.0648:[C6H9O]+;105.0699:[C8H11-2H]+;107.0854:[C8H11]+;109.0647:[C7H10O-H]+;109.1018:[C8H11+H]+H+;111.0793:[C7H10O]+H+;119.0851:[C9H12-H]+;121.101:[C9H12]+H+;123.0811:[C8H10O]+H+;131.0853:[C10H12-H]+;133.1005:[C10H12]+H+;135.1175:[C10H12+2H]+H+;137.0953:[C9H11O+H]+H+;143.0854:[C11H13-2H]+;144.0884:[C11H13-H]+;145.1007:[C11H13]+;147.0811:[C10H12O-H]+;147.1164:[C11H17-2H]+;149.095:[C10H12O]+H+;149.1326:[C11H17]+;156.0936:[C12H14-2H]+;157.1008:[C12H14-H]+;158.1066:[C12H14]+;159.117:[C12H14]+H+;160.1191:[C12H18-2H]+;161.1325:[C12H18-H]+;163.1102:[C11H12O+2H]+H+;173.1318:[C13H19-2H]+;175.1112:[C12H13O+H]+H+;175.1456:[C13H20-H]+;177.1277:[C12H17O]+;185.0958:[C13H14O-H]+;185.1326:[C14H19-2H]+;186.1352:[C14H19-H]+;187.1109:[C13H17O-2H]+;187.1475:[C14H19]+;189.1269:[C13H18O-H]+;198.1371:[C15H20-2H]+;199.1485:[C15H20-H]+;200.1525:[C15H20]+;201.122:[C14H18O-H]+;201.1646:[C15H20]+H+;210.137:[C16H20-2H]+;211.1471:[C16H20-H]+;212.1525:[C16H20]+;213.1272:[C15H19O-2H]+;213.1638:[C16H20]+H+;215.1437:[C15H19O]+;217.1596:[C15H21O]+;223.1485:[C17H21-2H]+;224.1529:[C17H21-H]+;225.1279:[C16H19O-2H]+;225.1636:[C17H21]+;226.1286:[C16H20O-2H]+;226.1606:[C17H21]+H+;227.1431:[C16H20O-H]+;228.1471:[C16H20O]+;229.1572:[C16H22O-H]+;236.1482:[C18H22-2H]+;237.1619:[C18H22-H]+;238.1688:[C18H22]+;239.1406:[C17H20O-H]+;239.1798:[C18H22]+H+;240.1794:[C18H22+H]+H+;241.1592:[C17H22O-H]+;243.171:[C17H23O]+;244.17:[C17H23O]+H+;253.1602:[C18H23O-2H]+;255.172:[C18H23O]+;265.1585:[C19H23O-2H]+;267.1739:[C19H24O-H]+;270.1852:[C19H24O+H]+H+;282.1637:[C19H23O2-H]+;293.2261:[C22H30-H]+;307.2426:[C23H31]+;311.2047:[C21H24O2+2H]+H+;311.2377:[C22H32O-H]+;335.2365:[C24H33O-2H]+;336.2407:[C24H33O-H]+;337.2426:[C24H33O]+;352.2642:[C25H33O+2H]+H+;353.2482:[C24H30O2+2H]+H+;354.2499:[C24H33O2]+H+;388.2838:[C28H37O-H]+;389.2878:[C28H37O]+;390.2896:[C28H37O]+H+;406.2959:[C28H39O2-H]+;407.2987:[C28H39O2]+;408.3035:[C28H39O2]+H+ UHFFFAOYSA HRLDHROCDBYHAU 928.069189851783 77.0384_11.1;79.0537_28.9;81.0704_16.7;83.0853_22.2;85.0646_17.1;93.0693_33.3;95.0854_66.6;97.0648_12.9;105.0699_53.3;107.0854_37.7;109.0647_10.9;109.1018_33.3;111.0793_13.3;119.0851_68.8;121.101_31.1;123.0811_19.8;131.0853_37.7;133.1005_37.7;135.1175_20.4;137.0953_22.0;143.0854_66.6;144.0884_14.4;145.1007_62.2;147.0811_16.0;147.1164_35.5;149.095_31.1;149.1326_12.0;156.0936_17.8;157.1008_157.6;158.1066_11.5;159.117_59.9;160.1191_12.9;161.1325_12.9;163.1102_16.2;173.1318_46.6;175.1112_31.1;175.1456_9.3;177.1277_15.3;185.0958_31.1;185.1326_59.9;186.1352_24.4;187.1109_28.9;187.1475_12.9;189.1269_19.1;198.1371_14.9;199.1485_91.0;200.1525_8.9;201.122_11.3;201.1646_9.1;210.137_37.7;211.1471_75.5;212.1525_17.3;213.1272_13.1;213.1638_16.0;215.1437_21.5;217.1596_16.4;223.1485_64.4;224.1529_22.2;225.1279_21.5;225.1636_55.5;226.1286_9.3;226.1606_8.9;227.1431_133.2;228.1471_26.6;229.1572_14.2;236.1482_21.1;237.1619_28.9;238.1688_9.8;239.1406_15.5;239.1798_9.5;240.1794_12.9;241.1592_19.8;243.171_16.4;244.17_26.6;253.1602_28.9;255.172_10.9;265.1585_14.4;267.1739_11.1;270.1852_31.1;282.1637_9.5;293.2261_46.6;307.2426_20.2;311.2047_11.8;311.2377_13.5;335.2365_399.6;336.2407_82.1;337.2426_13.5;352.2642_266.4;353.2482_144.3;354.2499_31.1;388.2838_999.0;389.2878_244.2;390.2896_26.6;406.2959_333.0;407.2987_79.9;408.3035_14.2 96 173 750 750_CNP0360829 0.8173936960833272 0.6423958236745563 InChI=1S/C29H42O2/c1-20(2)13-15-24(16-14-21(3)4)27(23(7)8)29(9,18-17-22(5)6)28(31)25-11-10-12-26(30)19-25/h10-12,14,17,19,24,27,30H,1,7,13,15-16,18H2,2-6,8-9H3 808.0;796.0;696.0;1772.0;796.0;1160.0;896.0;796.0;796.0;796.0;796.0;1572.0;1572.0;708.0;708.0;808.0;1772.0;908.0;348.0;1572.0;348.0;796.0;1160.0;808.0;708.0;708.0;1160.0;1572.0;448.0;348.0;348.0;1572.0;796.0;1672.0;1572.0;808.0;896.0;1672.0;1572.0;1772.0;1672.0;1572.0;1672.0;1772.0;1572.0;1672.0;1672.0;708.0;808.0 2 77.0384:[c]1[c][c][c][c][c]1;81.0704:[C]([C]=C([C])[C])[C];83.0853:[C]([C]=C([C])[C])[C];95.0854:[C]([C]=C([C])[C])[C][C];107.0854:[C]([C]C(=[C])[C])[C][C][C];109.1018:[C]([C])[C][C][C]=C([C])[C];123.0811:[C]([C]=C([C])[C])[C]([C])[C]=O;135.1175:[C]([C][C]=[C])[C][C][C]=C([C])[C];137.0953:[C]([C]=C([C])[C])[C]([C])C([c])=O;147.0811:[C]([C]=C([C])[C])[C]([C])C([c][c])=O;149.095:[C]([C]=C([C])[C])[C]([C])C([c][c])=O;149.1326:[C]([C]=C([C])[C])[C]([C])[C]C(=[C])[C];161.1325:[C]([C]C(=[C])[C])[C]([C][C])[C]C(=[C])[C];163.1102:[C]([C]=C([C])[C])[C]([C])C(c([c])[c])=O;175.1112:[c]([c])c([c])C([C]([C])[C][C]=C([C])[C])=O;177.1277:[C]([C]=C([C])[C])C([C])([C]C(=[C])[C])[C]=O;187.1109:[c]([c][c])c([c])C([C]([C])[C][C]=C([C])[C])=O;189.1269:[c]([c][c])c([c])C([C]([C])[C][C]=C([C])[C])=O;201.122:[c]1[c][c][c][c]c1C([C]([C])[C][C]=C([C])[C])=O;205.1146:[c]1[c][c]c([c]c1C([C]([C])[C][C]=[C][C])=O)[O];215.1437:[C]([C]=C([C])[C])C([C])([C]C(=[C])[C])C(c([c])[c])=O;217.1596:[C]([C]=C([C])[C])C([C])([C]C(=[C])[C])C(c([c])[c])=O;227.1431:[c]([c])c([c])C(C([C])([C][C]=C([C])[C])[C]C(=[C])[C])=O;228.1471:[c]([c])c([c])C(C([C])([C][C]=C([C])[C])[C]C(=[C])[C])=O;229.1572:[c]([c])c([c])C(C([C])([C][C]=C([C])[C])[C]C(=[C])[C])=O;241.1592:[c]([c][c])c([c])C(C([C])([C][C]=C([C])[C])[C]C(=[C])[C])=O;243.1387:[C]([C]=C([C])[C])C([C])([C]C(=[C])[C])C(c([c])[c][c][O])=O;243.171:[c]([c][c])c([c])C(C([C])([C][C]=C([C])[C])[C]C(=[C])[C])=O;244.1435:[C]([C]=C([C])[C])C([C])([C]C(=[C])[C])C(c([c])[c][c][O])=O;244.17:[c]([c][c])c([c])C(C([C])([C][C]=C([C])[C])[C]C(=[C])[C])=O;253.1602:[c]1[c][c][c][c]c1C(C([C])([C][C]=C([C])[C])[C]C(=[C])[C])=O;255.172:[c]1[c][c][c][c]c1C(C([C])([C][C]=C([C])[C])[C]C(=[C])[C])=O;270.1852:[C]([C]=C([C])[C])[C][C](C(=[C])[C])C([C])([C][C]=C([C])[C])C([c])=O;282.1637:[c]1[c][c]c([c]c1C(C([C])([C][C]=C([C])[C])[C](C(=[C])[C])[C])=O)[O];311.2047:[c]1[c][c]c([c]c1C(C([C])([C][C]=C([C])[C])[C](C(=[C])[C])[C]([C])[C])=O)[O];311.2377:[c]([c][c])[c]C(C([C])([C][C]=C([C])[C])[C](C(=[C])[C])[C][C][C]=C([C])[C])=O;335.2365:[c]1[c][c][c][c]c1C(C([C])([C][C]=C([C])[C])[C](C(=[C])[C])[C][C][C]=C([C])[C])=O;336.2407:[c]1[c][c][c][c]c1C(C([C])([C][C]=C([C])[C])[C](C(=[C])[C])[C][C][C]=C([C])[C])=O;337.2426:[c]1[c][c][c][c]c1C(C([C])([C][C]=C([C])[C])[C](C(=[C])[C])[C][C][C]=C([C])[C])=O;352.2642:[c]1[c][c][c][c]c1C(C([C])([C][C]=C([C])[C])[C](C(=[C])[C])[C]([C])[C][C]=C([C])[C])=O;353.2482:[c]1[c][c]c([c]c1C(C([C])([C][C]=C([C])[C])[C](C(=[C])[C])[C][C][C]=C([C])[C])=O)[O];354.2499:[c]1[c][c]c([c]c1C(C([C])([C][C]=C([C])[C])[C](C(=[C])[C])[C][C][C]=C([C])[C])=O)[O];370.2739:[c]1[c][c]c([c]c1C(C([C])([C][C]=C([C])[C])[C][C]([C][C][C][C])[C][C]=C([C])[C])=O)[O];388.2838:[c]1[c][c][c][c]c1C(C([C])([C][C]=C([C])[C])[C](C(=[C])[C])[C]([C][C][C]=[C])[C][C]=C([C])[C])=O;389.2878:[c]1[c][c][c][c]c1C(C([C])([C][C]=C([C])[C])[C](C(=[C])[C])[C]([C][C][C]=[C])[C][C]=C([C])[C])=O;390.2896:[c]1[c][c][c][c]c1C(C([C])([C][C]=C([C])[C])[C](C(=[C])[C])[C]([C][C][C]=[C])[C][C]=C([C])[C])=O;406.2959:[c]1[c][c]c([c]c1C(C([C])([C][C]=C([C])[C])[C](C(=[C])[C])[C]([C][C][C]=[C])[C][C]=C([C])[C])=O)[O];407.2987:[c]1[c][c]c([c]c1C(C([C])([C][C]=C([C])[C])[C](C(=[C])[C])[C]([C][C][C]=[C])[C][C]=C([C])[C])=O)[O];408.3035:[c]1[c][c]c([c]c1C(C([C])([C][C]=C([C])[C])[C](C(=[C])[C])[C]([C][C][C]=[C])[C][C]=C([C])[C])=O)[O] 422.318480584 CNP0180799 C29H42O2 77.0384:[C6H3+H]+H+;81.0704:[C6H10-H]+;83.0853:[C6H10]+H+;95.0854:[C7H12-H]+;107.0854:[C8H13-2H]+;109.1018:[C8H14-H]+;123.0811:[C8H12O-H]+;135.1175:[C10H16-H]+;137.0953:[C9H12O]+H+;147.0811:[C10H13O-2H]+;149.095:[C10H13O]+;149.1326:[C11H18-H]+;161.1325:[C12H19-2H]+;163.1102:[C11H14O]+H+;175.1112:[C12H15O]+;177.1277:[C12H18O-H]+;187.1109:[C13H16O-H]+;189.1269:[C13H16O]+H+;201.122:[C14H15O+H]+H+;205.1146:[C13H14O2+2H]+H+;215.1437:[C15H20O-H]+;217.1596:[C15H20O]+H+;227.1431:[C16H21O-2H]+;228.1471:[C16H21O-H]+;229.1572:[C16H21O]+;241.1592:[C17H22O-H]+;243.1387:[C16H21O2-2H]+;243.171:[C17H22O]+H+;244.1435:[C16H21O2-H]+;244.17:[C17H22O+H]+H+;253.1602:[C18H21O]+;255.172:[C18H21O+H]+H+;270.1852:[C19H28O-2H]+;282.1637:[C19H24O2-2H]+;311.2047:[C21H28O2-H]+;311.2377:[C22H31O]+;335.2365:[C24H31O]+;336.2407:[C24H31O]+H+;337.2426:[C24H31O+H]+H+;352.2642:[C25H33O+2H]+H+;353.2482:[C24H33O2]+;354.2499:[C24H33O2]+H+;370.2739:[C25H35O2+2H]+H+;388.2838:[C28H37O-H]+;389.2878:[C28H37O]+;390.2896:[C28H37O]+H+;406.2959:[C28H39O2-H]+;407.2987:[C28H39O2]+;408.3035:[C28H39O2]+H+ UHFFFAOYSA MTCPKFHUPWTJSP 883.843640346967 77.0384_11.1;81.0704_16.7;83.0853_22.2;95.0854_66.6;107.0854_37.7;109.1018_33.3;123.0811_19.8;135.1175_20.4;137.0953_22.0;147.0811_16.0;149.095_31.1;149.1326_12.0;161.1325_12.9;163.1102_16.2;175.1112_31.1;177.1277_15.3;187.1109_28.9;189.1269_19.1;201.122_11.3;205.1146_9.1;215.1437_21.5;217.1596_16.4;227.1431_133.2;228.1471_26.6;229.1572_14.2;241.1592_19.8;243.1387_20.9;243.171_16.4;244.1435_8.9;244.17_26.6;253.1602_28.9;255.172_10.9;270.1852_31.1;282.1637_9.5;311.2047_11.8;311.2377_13.5;335.2365_399.6;336.2407_82.1;337.2426_13.5;352.2642_266.4;353.2482_144.3;354.2499_31.1;370.2739_555.0;388.2838_999.0;389.2878_244.2;390.2896_26.6;406.2959_333.0;407.2987_79.9;408.3035_14.2 49 173 750 750_CNP0180799 0.809350995942707 0.5513801484713958 InChI=1S/C29H42O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-22-17-27(31)26-16-21(30)12-14-29(26,6)25(22)13-15-28(23,24)5/h8-9,16-20,23-25H,7,10-15H2,1-6H3 1291.0;1244.0;796.0;1091.0;696.0;1044.0;1492.0;1244.0;796.0;1244.0;1392.0;1044.0;448.0;1244.0;696.0;796.0;1244.0;1392.0;1244.0;1492.0;348.0;1244.0;1044.0;1144.0;1492.0;1244.0;1144.0;1244.0;1044.0;1392.0;1044.0;1044.0;896.0;1392.0;1044.0;1244.0;1392.0;1291.0;1508.0;1191.0;1244.0;1592.0;448.0;348.0;348.0;1244.0;1044.0;1044.0;1144.0;1539.0;1508.0;1439.0;1408.0;1639.0;1244.0;1144.0;1244.0;1044.0;1392.0;1408.0;1308.0;1308.0;1244.0;1144.0;1044.0;1044.0;1044.0;1244.0;1044.0;696.0;1144.0;796.0;1244.0;1244.0;1044.0 2 79.0537:[C]1[C][C][C]([C])[C]1;81.0704:[C](=[C])[C][C]([C])[C];83.0853:[C](=[C])[C][C]([C])[C];85.0646:[C]([C][C]=O)[C][C];93.0693:[C]=[C][C]([C])[C][C][C];95.0854:[C](=[C])[C]([C])[C]([C])[C];97.0648:[C]([C][C]=O)[C]([C])[C];107.0854:[C]1[C][C]([C][C])[C]([C])[C]1;109.0647:[C]1[C]C([C]=[C][C]1[C])=O;109.1018:[C](=[C][C][C])[C][C]([C])[C];111.0793:[C]([C][C]=O)[C]([C])[C][C];121.101:[C](=[C][C]([C])[C])[C][C]([C])[C];123.0811:[C]1[C]C([C]=[C]C1([C])[C])=O;133.1005:[C]=[C][C]([C])[C]1[C][C][C][C]1[C];135.1175:[C]=[C][C]([C])[C]1[C][C][C][C]1[C];137.0953:[C]1[C]C([C]=[C]C1([C])[C][C])=O;145.1007:[C]1[C][C]C2([C])[C][C][C]C(=[C])[C]12;147.0811:[C]([C])C1([C])[C][C]=[C]C(C1=[C])=O;147.1164:[C]1[C][C]C2([C])[C][C][C]C(=[C])[C]12;149.095:[C]1[C]C([C]=[C]C1([C])[C][C][C])=O;149.1326:[C]=[C][C]([C])[C]1[C][C][C]C1([C])[C];160.1191:[C]1[C][C]([C][C])C2([C])[C][C][C][C][C]12;161.1325:[C]=[C][C]([C])[C]1[C][C][C]C1([C])[C][C];163.1102:[C][C][C]1[C]=[C]C(C(=[C])C1([C])[C])=O;173.1318:[C]1[C][C]([C][C])C2([C])[C][C][C]C(=[C])[C]12;175.1112:[C]1[C][C]C2([C])[C][C][C]C(=[C][C]=O)[C]12;175.1456:[C]1[C][C]([C][C])C2([C])[C][C][C]C(=[C])[C]12;177.1277:[C]1[C][C]C2([C])[C][C][C]C(=[C][C]=O)[C]12;185.0958:[C]1[C][C][C]=C2C([C]=[C][C]([C][C])C12[C])=O;186.1352:[C]1[C][C]([C]([C])[C])C2([C])[C][C][C]C(=[C])[C]12;187.1109:[C]1[C][C][C]=C2C([C]=[C][C]([C][C])C12[C])=O;187.1475:[C]1[C][C]([C]([C])[C])C2([C])[C][C][C]C(=[C])[C]12;189.1269:[C]1[C][C][C]=C2C([C]=[C][C]([C][C])C12[C])=O;199.1485:[C]=[C][C]([C])[C]1[C][C][C]2C(=[C])[C][C][C]C12[C];200.1525:[C]=[C][C]([C])[C]1[C][C][C]2C(=[C])[C][C][C]C12[C];201.122:[C]1[C][C]([C][C])C2([C])[C][C][C]C(=[C][C]=O)[C]12;201.1646:[C]=[C][C]([C])[C]1[C][C][C]2C(=[C])[C][C][C]C12[C];205.1146:[C]1[C]C([C]=C([C]=O)C1([C])[C][C][C][C][C])=O;213.1272:[C]1[C][C]C2([C])[C][C][C]3C(=[C]C([C][C]3[C])=O)[C]12;215.1437:[C]1[C][C]C2([C])[C][C][C]3C(=[C]C([C][C]3[C])=O)[C]12;217.1596:[C]1[C][C]([C]([C])[C])C2([C])[C][C][C]C(=[C][C]=O)[C]12;225.1279:[C]1[C][C]C2([C])[C][C][C]3C(=[C]C(C(=[C])[C]3[C])=O)[C]12;226.1286:[C]1[C][C]C2([C])[C][C][C]3C(=[C]C(C(=[C])[C]3[C])=O)[C]12;227.1431:[C]1[C][C]C2([C])[C][C][C]3C(=[C]C(C(=[C])[C]3[C])=O)[C]12;228.1471:[C]1[C][C]C2([C])[C][C][C]3C(=[C]C(C(=[C])[C]3[C])=O)[C]12;229.1572:[C]=[C][C]([C])[C]1[C][C][C]2C(=[C][C]=O)[C][C][C]C12[C];239.1406:[C]1[C][C]C2([C])[C][C][C]3C(=[C]C(C(=[C])C3([C])[C])=O)[C]12;241.1592:[C]1[C][C]C2([C])[C][C][C]3C(=[C]C(C(=[C])C3([C])[C])=O)[C]12;243.1387:[C]1[C]C([C]=C2C([C]=C3[C][C]([C])[C][C][C]3C12[C])=O)=O;243.171:[C]1[C][C]C2([C])[C][C][C]3C(=[C]C(C(=[C])C3([C])[C])=O)[C]12;244.1435:[C]1[C]C([C]=C2C([C]=C3[C][C]([C])[C][C][C]3C12[C])=O)=O;244.17:[C]1[C][C]C2([C])[C][C][C]3C(=[C]C(C(=[C])C3([C])[C])=O)[C]12;253.1602:[C]1[C][C]([C][C])C2([C])[C][C][C]3C(=[C]C(C(=[C])[C]3[C])=O)[C]12;255.172:[C]1[C][C]([C][C])C2([C])[C][C][C]3C(=[C]C(C(=[C])[C]3[C])=O)[C]12;265.1585:[C]1[C][C]C2([C])[C][C][C]3C(=[C]C(C4=[C][C][C][C]C34[C])=O)[C]12;267.1739:[C]1[C][C]C2([C])[C][C][C]3C(=[C]C(C4=[C][C][C][C]C34[C])=O)[C]12;270.1852:[C]1[C][C]([C][C])C2([C])[C][C][C]3C(=[C]C(C(=[C])C3([C])[C])=O)[C]12;279.1742:[C]=[C][C]([C])[C]1[C][C][C]2C3=[C]C(C(=[C])[C]([C])[C]3[C][C]C12[C])=O;281.188:[C]=[C][C]([C])[C]1[C][C][C]2C3=[C]C(C(=[C])[C]([C])[C]3[C][C]C12[C])=O;282.1637:[C]1[C][C]C2([C])[C][C][C]3C(=[C]C(C4=[C]C([C][C]C34[C])=O)=O)[C]12;293.19:[C]=[C][C]([C])[C]1[C][C][C]2C3=[C]C(C(=[C])C([C])([C])[C]3[C][C]C12[C])=O;311.2047:[C]1[C][C]([C][C])C2([C])[C][C][C]3C(=[C]C(C4=[C]C([C][C]C34[C])=O)=O)[C]12;311.2377:[C]=[C][C]([C])[C]1[C][C][C]2C3=[C]C(C(=[C])C([C])([C][C])[C]3[C][C]C12[C])=O;335.2365:[C](=[C][C]([C])[C]1[C][C][C]2C3=[C]C(C(=[C])[C]([C])[C]3[C][C]C12[C])=O)[C][C]([C])[C];336.2407:[C](=[C][C]([C])[C]1[C][C][C]2C3=[C]C(C(=[C])[C]([C])[C]3[C][C]C12[C])=O)[C][C]([C])[C];337.2426:[C](=[C][C]([C])[C]1[C][C][C]2C3=[C]C(C(=[C])[C]([C])[C]3[C][C]C12[C])=O)[C][C]([C])[C];352.2642:[C](=[C][C]([C])[C]1[C][C][C]2C3=[C]C(C(=[C])[C]([C])[C]3[C][C]C12[C])=O)[C]([C])[C]([C])[C];353.2482:[C](=[C][C]([C])[C]1[C][C][C]2C3=[C]C(C4=[C]C([C][C]C4([C])[C]3[C][C]C12[C])=O)=O)[C];354.2499:[C]([C])[C][C]=[C][C]([C])[C]1[C][C][C]2C3=[C]C(C(=[C][C]=O)[C]([C])[C]3[C][C]C12[C])=O;370.2739:[C]([C])[C]([C]=[C][C]([C])[C]([C])[C]([C])[C][C][C]C1([C])[C][C]C([C]=C1[C]=O)=O)[C]([C])[C];389.2878:[C](=[C][C]([C])[C]1[C][C][C]2C3=[C]C(C4=[C][C][C][C]C4([C])[C]3[C][C]C12[C])=O)[C]([C])[C]([C])[C];390.2896:[C](=[C][C]([C])[C]1[C][C][C]2C3=[C]C(C4=[C][C][C][C]C4([C])[C]3[C][C]C12[C])=O)[C]([C])[C]([C])[C];406.2959:[C](=[C][C]([C])[C]1[C][C][C]2C3=[C]C(C4=[C]C([C][C]C4([C])[C]3[C][C]C12[C])=O)=O)[C]([C])[C]([C])[C];407.2987:[C](=[C][C]([C])[C]1[C][C][C]2C3=[C]C(C4=[C]C([C][C]C4([C])[C]3[C][C]C12[C])=O)=O)[C]([C])[C]([C])[C];408.3035:[C](=[C][C]([C])[C]1[C][C][C]2C3=[C]C(C4=[C]C([C][C]C4([C])[C]3[C][C]C12[C])=O)=O)[C]([C])[C]([C])[C] 422.318480584 CNP0209817 C29H42O2 79.0537:[C6H9-2H]+;81.0704:[C6H10-H]+;83.0853:[C6H10]+H+;85.0646:[C5H7O+H]+H+;93.0693:[C7H11-2H]+;95.0854:[C7H12-H]+;97.0648:[C6H8O]+H+;107.0854:[C8H13-2H]+;109.0647:[C7H8O]+H+;109.1018:[C8H14-H]+;111.0793:[C7H10O]+H+;121.101:[C9H15-2H]+;123.0811:[C8H9O+H]+H+;133.1005:[C10H15-2H]+;135.1175:[C10H15]+;137.0953:[C9H11O+H]+H+;145.1007:[C11H15-2H]+;147.0811:[C10H10O]+H+;147.1164:[C11H15]+;149.095:[C10H13O]+;149.1326:[C11H17]+;160.1191:[C12H18-2H]+;161.1325:[C12H19-2H]+;163.1102:[C11H12O+2H]+H+;173.1318:[C13H19-2H]+;175.1112:[C12H15O]+;175.1456:[C13H19]+;177.1277:[C12H15O+H]+H+;185.0958:[C13H14O-H]+;186.1352:[C14H20-2H]+;187.1109:[C13H14O]+H+;187.1475:[C14H20-H]+;189.1269:[C13H14O+2H]+H+;199.1485:[C15H21-2H]+;200.1525:[C15H21-H]+;201.122:[C14H19O-2H]+;201.1646:[C15H21]+;205.1146:[C13H16O2]+H+;213.1272:[C15H18O-H]+;215.1437:[C15H18O]+H+;217.1596:[C15H20O]+H+;225.1279:[C16H19O-2H]+;226.1286:[C16H19O-H]+;227.1431:[C16H19O]+;228.1471:[C16H19O]+H+;229.1572:[C16H21O]+;239.1406:[C17H21O-2H]+;241.1592:[C17H21O]+;243.1387:[C16H18O2]+H+;243.171:[C17H21O+H]+H+;244.1435:[C16H18O2+H]+H+;244.17:[C17H21O+2H]+H+;253.1602:[C18H23O-2H]+;255.172:[C18H23O]+;265.1585:[C19H23O-2H]+;267.1739:[C19H23O]+;270.1852:[C19H25O]+H+;279.1742:[C20H25O-2H]+;281.188:[C20H25O]+;282.1637:[C19H23O2-H]+;293.19:[C21H27O-2H]+;311.2047:[C21H27O2]+;311.2377:[C22H29O+H]+H+;335.2365:[C24H33O-2H]+;336.2407:[C24H33O-H]+;337.2426:[C24H33O]+;352.2642:[C25H35O]+H+;353.2482:[C24H30O2+2H]+H+;354.2499:[C24H31O2+2H]+H+;370.2739:[C25H38O2]+;389.2878:[C28H39O-2H]+;390.2896:[C28H39O-H]+;406.2959:[C28H39O2-H]+;407.2987:[C28H39O2]+;408.3035:[C28H39O2]+H+ UHFFFAOYSA KPQRMNLCIZLEFE 758.6192495032433 79.0537_28.9;81.0704_16.7;83.0853_22.2;85.0646_17.1;93.0693_33.3;95.0854_66.6;97.0648_12.9;107.0854_37.7;109.0647_10.9;109.1018_33.3;111.0793_13.3;121.101_31.1;123.0811_19.8;133.1005_37.7;135.1175_20.4;137.0953_22.0;145.1007_62.2;147.0811_16.0;147.1164_35.5;149.095_31.1;149.1326_12.0;160.1191_12.9;161.1325_12.9;163.1102_16.2;173.1318_46.6;175.1112_31.1;175.1456_9.3;177.1277_15.3;185.0958_31.1;186.1352_24.4;187.1109_28.9;187.1475_12.9;189.1269_19.1;199.1485_91.0;200.1525_8.9;201.122_11.3;201.1646_9.1;205.1146_9.1;213.1272_13.1;215.1437_21.5;217.1596_16.4;225.1279_21.5;226.1286_9.3;227.1431_133.2;228.1471_26.6;229.1572_14.2;239.1406_15.5;241.1592_19.8;243.1387_20.9;243.171_16.4;244.1435_8.9;244.17_26.6;253.1602_28.9;255.172_10.9;265.1585_14.4;267.1739_11.1;270.1852_31.1;279.1742_28.9;281.188_17.5;282.1637_9.5;293.19_28.9;311.2047_11.8;311.2377_13.5;335.2365_399.6;336.2407_82.1;337.2426_13.5;352.2642_266.4;353.2482_144.3;354.2499_31.1;370.2739_555.0;389.2878_244.2;390.2896_26.6;406.2959_333.0;407.2987_79.9;408.3035_14.2 75 173 750 750_CNP0209817 0.7990002475915496 0.5287512064016203 InChI=1S/C29H42O2/c1-17(2)18-8-9-19-21-16-29(24(30)31-21)20(23(18)19)10-11-22-26(5)13-12-25(3,4)28(26,7)15-14-27(22,29)6/h18,20-22H,1,8-16H2,2-7H3 1492.0;1392.0;796.0;1516.0;696.0;1404.0;1768.0;1144.0;1492.0;1516.0;796.0;696.0;1144.0;1044.0;1392.0;1244.0;1668.0;1504.0;1504.0;1044.0;1392.0;1244.0;1504.0;1504.0;1516.0;1416.0;1504.0;1416.0;1504.0;1156.0;1392.0;696.0;1404.0;696.0;1492.0;796.0;1492.0;1268.0;1392.0;1168.0;1392.0;1404.0;448.0;348.0;348.0;1504.0;1504.0;1244.0;1404.0;1516.0;1416.0;1504.0;1416.0;1392.0;1516.0;1416.0;1616.0;1604.0;1504.0;1404.0;1604.0;1504.0;1404.0;1504.0;1044.0;1404.0;1044.0;1504.0;1604.0;1516.0;1416.0 2 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422.318480584 CNP0255593 C29H42O2 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77.0384_11.1;79.0537_28.9;81.0704_16.7;83.0853_22.2;85.0646_17.1;93.0693_33.3;95.0854_66.6;105.0699_53.3;107.0854_37.7;109.1018_33.3;119.0851_68.8;121.101_31.1;123.0811_19.8;131.0853_37.7;133.1005_37.7;135.1175_20.4;137.0953_22.0;145.1007_62.2;147.0811_16.0;147.1164_35.5;149.095_31.1;149.1326_12.0;159.117_59.9;160.1191_12.9;161.1325_12.9;163.1102_16.2;173.1318_46.6;175.1112_31.1;175.1456_9.3;177.1277_15.3;185.0958_31.1;187.1109_28.9;189.1269_19.1;201.122_11.3;205.1146_9.1;213.1272_13.1;215.1437_21.5;217.1596_16.4;224.1529_22.2;225.1636_55.5;226.1606_8.9;238.1688_9.8;239.1798_9.5;240.1794_12.9;241.1592_19.8;243.1387_20.9;243.171_16.4;244.1435_8.9;244.17_26.6;252.1864_14.2;253.1602_28.9;255.172_10.9;267.1739_11.1;270.1852_31.1;281.188_17.5;282.1637_9.5;307.2426_20.2;311.2047_11.8;311.2377_13.5;335.2365_399.6;336.2407_82.1;337.2426_13.5;352.2642_266.4;353.2482_144.3;354.2499_31.1;370.2739_555.0;389.2878_244.2;390.2896_26.6;406.2959_333.0;407.2987_79.9;408.3035_14.2 71 173 750 750_CNP0255593 0.7850628691339765 0.5238127646847941 InChI=1S/C29H42O2/c1-18(2)15-21(30)16-19(3)22-9-11-27(6)25-8-7-23-20(4)24(31)10-12-28(23)17-29(25,28)14-13-26(22,27)5/h10,12,15,19-20,22-23,25H,7-9,11,13-14,16-17H2,1-6H3 1492.0;1291.0;1091.0;1244.0;696.0;1044.0;448.0;1244.0;1044.0;348.0;1191.0;796.0;1656.0;1244.0;796.0;1044.0;696.0;1392.0;1244.0;1044.0;1291.0;1856.0;1656.0;696.0;1244.0;796.0;1592.0;1508.0;1492.0;1244.0;1392.0;1044.0;1392.0;1244.0;696.0;796.0;1244.0;1392.0;1639.0;1539.0;1439.0;1439.0;1291.0;1539.0;1191.0;1639.0;1244.0;448.0;348.0;1639.0;1539.0;348.0;1439.0;696.0;1392.0;1244.0;1244.0;1539.0;1439.0;796.0;1439.0;696.0;1592.0;1492.0;1392.0;796.0;1392.0;1244.0;1392.0;1244.0;1592.0;1508.0;1492.0;1392.0;1392.0;1639.0;1244.0;1244.0;1144.0;1044.0;1144.0;1244.0;1639.0;1244.0;796.0 2 77.0384:[C](=[C])[C]1[C][C]1[C];79.0537:C([C])([C])=[C][C][C];81.0704:C([C])([C])=[C][C][C];83.0853:[C][C][C][C]([C])[C];85.0646:C([C])([C])=[C][C]=O;93.0693:[C]1[C][C][C]([C])[C]1[C];95.0854:[C]1[C][C][C]([C])[C]1[C];97.0648:C([C])([C])=[C]C([C])=O;105.0699:[C]1[C][C]C2([C])[C][C]2[C]1;107.0854:[C]1[C][C]C([C])([C])[C]1[C];109.0647:[C]([C])=[C]C([C][C][C])=O;109.1018:[C]1[C][C]C([C])([C])[C]1[C];111.0793:[C]([C])=[C]C([C][C][C])=O;119.0851:[C]1[C][C]C2([C]=[C])[C][C]2[C]1;121.101:[C]1[C][C]([C][C])[C]([C])[C]1[C];123.0811:[C]([C])=[C]C([C][C]([C])[C])=O;131.0853:[C]1[C][C]C2([C])[C]C2([C][C])[C]1;133.1005:[C]1[C][C]C2([C])[C]C2([C][C])[C]1;135.1175:[C]1[C][C]([C]([C])[C])[C]([C])[C]1[C];137.0953:C([C])([C])=[C]C([C][C]([C])[C])=O;144.0884:[C]1[C][C]C2([C]=[C])[C]C2([C][C])[C]1;145.1007:[C]1[C][C]C2([C]=[C])[C]C2([C][C])[C]1;147.0811:[C]1=[C]C([C]([C])[C]([C])C12[C][C]2)=O;147.1164:[C]1[C][C]C2([C]=[C])[C]C2([C][C])[C]1;149.095:[C][C][C][C]([C])[C]C([C]=[C][C])=O;149.1326:[C]1[C][C]([C][C])C([C])([C][C])[C]1[C];156.0936:[C]1[C][C]2[C]([C])[C][C]=[C]C32[C][C]3[C]1;157.1008:[C]1[C][C]2[C]([C])[C][C]=[C]C32[C][C]3[C]1;158.1066:[C]1[C][C]2[C]([C])[C][C]=[C]C32[C][C]3[C]1;159.117:[C]1[C][C]2[C]([C])[C][C]=[C]C32[C][C]3[C]1;160.1191:[C]1[C][C]2[C]([C])[C][C]=[C]C32[C][C]3[C]1;161.1325:[C]1[C][C]2[C]([C])[C][C]=[C]C32[C][C]3[C]1;163.1102:[C]1[C][C]([C]([C])[C][C]=O)[C]([C])[C]1[C];170.1077:[C]1[C][C]2[C]([C])[C][C]=[C]C32[C]C3([C])[C]1;171.1166:[C]1[C][C]2[C]([C])[C][C]=[C]C32[C]C3([C])[C]1;173.1318:[C]1[C][C]2[C]([C])[C][C]=[C]C32[C]C3([C])[C]1;175.1112:[C]1[C][C]2[C]([C])C([C]=[C]C32[C][C]3[C]1)=O;175.1456:[C]1[C][C]([C][C])C2([C]=[C])[C]C2([C][C])[C]1;177.1277:[C]1[C][C]([C]([C])[C][C]=O)C([C])([C])[C]1[C];185.0958:[C]1[C][C]2[C]C([C]=[C]C32[C]C3([C][C])[C]1)=O;185.1326:[C]1[C][C]2[C]([C])[C][C]=[C]C32[C]C3([C][C])[C]1;186.1352:[C]1[C][C]2[C]([C])[C][C]=[C]C32[C]C3([C][C])[C]1;187.1109:[C]1[C][C]2[C]([C])C([C]=[C]C32[C]C3([C])[C]1)=O;187.1475:[C]1[C][C]2[C]([C])[C][C]=[C]C32[C]C3([C][C])[C]1;189.1269:[C]1[C][C]2[C]([C])C([C]=[C]C32[C]C3([C])[C]1)=O;198.1371:[C]1[C][C]C2([C]=[C])[C]C32[C][C][C]([C])[C]([C])[C]13;199.1485:[C]1[C][C]C2([C]=[C])[C]C32[C][C][C]([C])[C]([C])[C]13;200.1525:[C]1[C][C]C2([C]=[C])[C]C32[C][C][C]([C])[C]([C])[C]13;201.122:[C]1[C][C]2[C]([C])C([C]=[C]C32[C]C3([C][C])[C]1)=O;201.1646:[C]1[C][C]C2([C]=[C])[C]C32[C][C][C]([C])[C]([C])[C]13;213.1638:[C]1[C][C][C]2[C]C32[C][C]C4([C])[C][C][C]C4([C])[C]13;215.1437:[C]1=[C]C([C]([C])[C]([C])C12[C][C]2[C]([C])[C]([C])[C])=O;217.1596:[C]1[C][C]([C]([C])[C]C([C]=[C][C])=O)C([C])([C])[C]1[C];226.1286:[C]1=[C]C([C]([C])[C]C12[C]C32[C][C][C]([C])[C]([C])[C]3)=O;226.1606:[C]1[C][C]C2([C])[C]C32[C][C]C4([C])[C][C][C]C4([C])[C]13;227.1431:[C]1=[C]C([C]([C])[C]C12[C]C32[C][C][C]([C])[C]([C])[C]3)=O;228.1471:[C]1=[C]C([C]([C])[C]C12[C]C32[C][C][C]([C])[C]([C])[C]3)=O;229.1572:[C]1=[C]C([C]([C])[C]([C])C12[C]C2([C])[C]([C])[C]([C])[C])=O;238.1688:[C]1[C][C]2[C]([C])[C][C]=[C]C32[C]C43[C][C][C]([C])[C]([C])[C]14;239.1406:[C]1[C][C]2[C]C([C]=[C]C32[C]C43[C][C][C]([C])[C]([C])[C]14)=O;239.1798:[C]1[C][C]C2([C]=[C])[C]C32[C][C]C4([C])[C][C][C]C4([C])[C]13;240.1794:[C]1[C][C]C2([C]=[C])[C]C32[C][C]C4([C])[C][C][C]C4([C])[C]13;241.1592:[C]1[C][C]2[C]C([C]=[C]C32[C]C43[C][C][C]([C])[C]([C])[C]14)=O;243.171:[C]1[C][C]2[C]C([C]=[C]C32[C]C43[C][C][C]([C])[C]([C])[C]14)=O;244.17:[C]1[C][C]2[C]C([C]=[C]C32[C]C43[C][C][C]([C])[C]([C])[C]14)=O;252.1864:[C]1[C][C]2[C]([C])[C][C]=[C]C32[C]C43[C][C][C]([C])C([C])([C])[C]14;253.1602:[C]1[C][C]2[C]C([C]=[C]C32[C]C43[C][C][C]([C])C([C])([C])[C]14)=O;255.172:[C]1[C][C]2[C]([C])C([C]=[C]C32[C]C43[C][C][C]([C])[C]([C])[C]14)=O;267.1739:[C]1[C][C]2[C]C([C]=[C]C32[C]C43[C][C][C]([C])C([C])([C][C])[C]14)=O;270.1852:[C]1[C][C]2[C]([C])C([C]=[C]C32[C]C43[C][C][C]([C])C([C])([C])[C]14)=O;280.2174:[C]1[C][C]2[C]([C])[C][C]=[C]C32[C]C43[C][C]C5([C])[C][C][C]C5([C])[C]14;281.188:[C]1[C][C]2[C]C([C]=[C]C32[C]C43[C][C]C5([C])[C][C][C]C5([C])[C]14)=O;307.2426:[C]1[C][C]2[C]([C])[C][C]=[C]C32[C]C43[C][C]C5([C])[C]([C][C]C5([C])[C]14)[C][C];311.2377:[C]1[C][C]2[C]([C])C([C]=[C]C32[C]C43[C][C]C5([C])[C]([C][C]C5([C])[C]14)[C])=O;336.2407:[C]1[C][C]C2([C])[C]C32[C][C]C4([C])[C]([C][C]C4([C])[C]13)[C]([C])[C]C([C]=[C][C])=O;337.2426:[C]1[C][C]([C][C])C2([C]=[C])[C]C32[C][C]C4([C])[C]([C][C]C4([C])[C]13)[C]([C])[C][C]=O;352.2642:[C]1[C][C]C2([C]=[C])[C]C32[C][C]C4([C])[C]([C][C]C4([C])[C]13)[C]([C])[C]C([C]=[C][C])=O;353.2482:[C]1[C][C]2[C]([C])C([C]=[C]C32[C]C43[C][C]C5([C])[C]([C][C]C5([C])[C]14)[C][C][C]=O)=O;354.2499:[C]1[C][C]2[C]([C])C([C]=[C]C32[C]C43[C][C]C5([C])[C]([C][C]C5([C])[C]14)[C][C][C]=O)=O;370.2739:[C]([C][C][C]([C])C([C]=[C])=O)[C]C1([C])[C][C][C]([C]([C])[C]C([C]=C([C])[C])=O)C1([C])[C];389.2878:[C]1[C][C]2[C]([C])C([C]=[C]C32[C]C43[C][C]C5([C])[C]([C][C]C5([C])[C]14)[C]([C])[C][C][C]=[C][C])=O;390.2896:[C]1[C][C]2[C]([C])C([C]=[C]C32[C]C43[C][C]C5([C])[C]([C][C]C5([C])[C]14)[C]([C])[C][C][C]=[C][C])=O;406.2959:[C]1[C][C]2[C]([C])C([C]=[C]C32[C]C43[C][C]C5([C])[C]([C][C]C5([C])[C]14)[C]([C])[C]C([C]=[C][C])=O)=O;407.2987:[C]1[C][C]2[C]([C])C([C]=[C]C32[C]C43[C][C]C5([C])[C]([C][C]C5([C])[C]14)[C]([C])[C]C([C]=[C][C])=O)=O;408.3035:[C]1[C][C]2[C]([C])C([C]=[C]C32[C]C43[C][C]C5([C])[C]([C][C]C5([C])[C]14)[C]([C])[C]C([C]=[C][C])=O)=O 422.318480584 CNP0427188 C29H42O2 77.0384:[C6H6-H]+;79.0537:[C6H9-2H]+;81.0704:[C6H9]+;83.0853:[C6H11]+;85.0646:[C5H7O+H]+H+;93.0693:[C7H11-2H]+;95.0854:[C7H11]+;97.0648:[C6H9O]+;105.0699:[C8H9]+;107.0854:[C8H13-2H]+;109.0647:[C7H10O-H]+;109.1018:[C8H13]+;111.0793:[C7H10O]+H+;119.0851:[C9H10]+H+;121.101:[C9H15-2H]+;123.0811:[C8H11O]+;131.0853:[C10H13-2H]+;133.1005:[C10H13]+;135.1175:[C10H17-2H]+;137.0953:[C9H14O-H]+;144.0884:[C11H14-2H]+;145.1007:[C11H14-H]+;147.0811:[C10H11O]+;147.1164:[C11H14]+H+;149.095:[C10H15O-2H]+;149.1326:[C11H19-2H]+;156.0936:[C12H14-2H]+;157.1008:[C12H14-H]+;158.1066:[C12H14]+;159.117:[C12H14]+H+;160.1191:[C12H14+H]+H+;161.1325:[C12H14+2H]+H+;163.1102:[C11H17O-2H]+;170.1077:[C13H16-2H]+;171.1166:[C13H16-H]+;173.1318:[C13H16]+H+;175.1112:[C12H14O]+H+;175.1456:[C13H18]+H+;177.1277:[C12H19O-2H]+;185.0958:[C13H15O-2H]+;185.1326:[C14H18-H]+;186.1352:[C14H18]+;187.1109:[C13H16O-H]+;187.1475:[C14H18]+H+;189.1269:[C13H16O]+H+;198.1371:[C15H20-2H]+;199.1485:[C15H20-H]+;200.1525:[C15H20]+;201.122:[C14H18O-H]+;201.1646:[C15H20]+H+;213.1638:[C16H23-2H]+;215.1437:[C15H19O]+;217.1596:[C15H23O-2H]+;226.1286:[C16H20O-2H]+;226.1606:[C17H24-2H]+;227.1431:[C16H20O-H]+;228.1471:[C16H20O]+;229.1572:[C16H21O]+;238.1688:[C18H24-2H]+;239.1406:[C17H21O-2H]+;239.1798:[C18H25-2H]+;240.1794:[C18H25-H]+;241.1592:[C17H21O]+;243.171:[C17H21O+H]+H+;244.17:[C17H21O+2H]+H+;252.1864:[C19H26-2H]+;253.1602:[C18H23O-2H]+;255.172:[C18H24O-H]+;267.1739:[C19H25O-2H]+;270.1852:[C19H26O]+;280.2174:[C21H29-H]+;281.188:[C20H26O-H]+;307.2426:[C23H33-2H]+;311.2377:[C22H30O]+H+;336.2407:[C24H34O-2H]+;337.2426:[C24H35O-2H]+;352.2642:[C25H35O]+H+;353.2482:[C24H32O2]+H+;354.2499:[C24H32O2+H]+H+;370.2739:[C25H38O2]+;389.2878:[C28H39O-2H]+;390.2896:[C28H39O-H]+;406.2959:[C28H39O2-H]+;407.2987:[C28H39O2]+;408.3035:[C28H39O2]+H+ UHFFFAOYSA ARJDLUBVKZUQAV 720.6905209174614 77.0384_11.1;79.0537_28.9;81.0704_16.7;83.0853_22.2;85.0646_17.1;93.0693_33.3;95.0854_66.6;97.0648_12.9;105.0699_53.3;107.0854_37.7;109.0647_10.9;109.1018_33.3;111.0793_13.3;119.0851_68.8;121.101_31.1;123.0811_19.8;131.0853_37.7;133.1005_37.7;135.1175_20.4;137.0953_22.0;144.0884_14.4;145.1007_62.2;147.0811_16.0;147.1164_35.5;149.095_31.1;149.1326_12.0;156.0936_17.8;157.1008_157.6;158.1066_11.5;159.117_59.9;160.1191_12.9;161.1325_12.9;163.1102_16.2;170.1077_13.1;171.1166_46.6;173.1318_46.6;175.1112_31.1;175.1456_9.3;177.1277_15.3;185.0958_31.1;185.1326_59.9;186.1352_24.4;187.1109_28.9;187.1475_12.9;189.1269_19.1;198.1371_14.9;199.1485_91.0;200.1525_8.9;201.122_11.3;201.1646_9.1;213.1638_16.0;215.1437_21.5;217.1596_16.4;226.1286_9.3;226.1606_8.9;227.1431_133.2;228.1471_26.6;229.1572_14.2;238.1688_9.8;239.1406_15.5;239.1798_9.5;240.1794_12.9;241.1592_19.8;243.171_16.4;244.17_26.6;252.1864_14.2;253.1602_28.9;255.172_10.9;267.1739_11.1;270.1852_31.1;280.2174_9.1;281.188_17.5;307.2426_20.2;311.2377_13.5;336.2407_82.1;337.2426_13.5;352.2642_266.4;353.2482_144.3;354.2499_31.1;370.2739_555.0;389.2878_244.2;390.2896_26.6;406.2959_333.0;407.2987_79.9;408.3035_14.2 85 173 750 750_CNP0427188 0.8194745653002758 1.0 InChI=1S/C27H36O4/c1-20(11-8-9-12-22(3)19-28)13-10-14-21(2)15-16-25-26(5,6)17-24(31-23(4)29)18-27(25,7)30/h8-15,19,24,30H,17-18H2,1-7H3 1060.0;612.0;796.0;696.0;1244.0;896.0;448.0;696.0;612.0;896.0;1308.0;1160.0;960.0;696.0;896.0;796.0;960.0;696.0;896.0;1044.0;960.0;1060.0;1160.0;960.0;960.0;1044.0;1044.0;896.0;796.0;712.0;696.0;612.0;1160.0;960.0;796.0;960.0;696.0;696.0;1160.0;960.0;960.0;612.0;1044.0;712.0;708.0;696.0;1044.0;612.0;960.0;1044.0;712.0;1144.0;1539.0;348.0;348.0;712.0;1044.0;1044.0;612.0;712.0;1144.0;960.0;1308.0;1244.0;1144.0;1244.0;712.0;1044.0;1044.0;448.0;348.0;1044.0;808.0;708.0;796.0;960.0;908.0;612.0;712.0;808.0;708.0;708.0;1303.0;796.0;1203.0 2 81.0691:[C]([C])=C([C])[C]=[C];83.0489:[C]([C])=C([C])[C]=O;91.0542:[C]=[C][C]=C([C])[C]=[C];93.0695:[C]=[C][C]=C([C])[C]=[C];95.0854:[C]=[C][C]=C([C])[C]=[C];107.0852:[C](=[C][C]=[C][C])C([C])=[C];109.0649:[C](=[C][C])[C]=C([C])[C]=O;109.1026:[C](=[C][C]=[C][C])C([C])=[C];111.0799:C(=[C])([C]([C])[C])[C]([C])[O];117.0692:[C]([C])=C([C])[C]=[C][C]=[C][C];119.0843:[C]([C])=C([C])[C]=[C][C]=[C][C];121.0645:[C](=[C][C]=[C])[C]=C([C])[C]=O;123.0789:[C](=[C][C]=[C])[C]=C([C])[C]=O;131.0853:[C]=[C][C]=C([C])[C]=[C][C]=[C][C];133.0645:[C](=[C][C]=[C][C])[C]=C([C])[C]=O;133.1006:[C]=[C][C]=C([C])[C]=[C][C]=[C][C];135.1162:[C]=[C][C]=C([C])[C]=[C][C]=[C][C];143.0854:[C](=[C][C]=C([C])[C]=C=[C])C([C])=[C];145.101:[C]=[C][C]=C([C])[C]=[C][C]=C([C])[C];147.1178:[C]=[C][C]=C([C])[C]=[C][C]=C([C])[C];155.0859:[C]=[C][C]=C([C])[C]=[C][C]=C([C])[C]=[C];157.1003:[C]=[C][C]=C([C])[C]=[C][C]=C([C])[C]=[C];158.1044:[C]=[C][C]=C([C])[C]=[C][C]=C([C])[C]=[C];159.1168:[C]=[C][C]=C([C])[C]=C=[C]C([C])([C])[C];169.1017:[C]=[C][C]=C([C])[C]=[C][C]=C([C])[C]=C=[C];170.106:[C](=[C][C]=C([C])[C]=[C][C]=[C][C])[C]=[C][C];171.1158:[C](=[C][C]=C([C])[C]=[C][C]=[C][C])[C]=[C][C];173.095:[C](=[C][C]=C([C])[C]=[C][C])[C]=C([C])[C]=O;173.1319:[C](=[C][C]=C([C])[C]=[C][C]=[C][C])[C]=[C][C];175.1111:[C](=[C][C]=C([C])[C]=[C][C])[C]=C([C])[C]=O;183.1159:[C](=[C][C]=C([C])[C]=[C][C]=C([C])[C])[C]=[C][C];184.1204:[C]1([C]C([C])([C])[C]C([C])([C]1)[O])O[C]=O;185.0933:[C](=[C][C]=[C][C]=[C][C]=[C][C])[C]=C([C])[C]=O;185.1317:[C](=[C][C]=C([C])[C]=[C][C]=C([C])[C])[C]=[C][C];186.0949:[C](=[C][C]=[C][C]=[C][C]=[C][C])[C]=C([C])[C]=O;186.1357:C([C])(=O)O[C]([C][C]([C])[C])[C][C]([C])[O];195.115:[C](=[C][C]=C([C])[C]=[C][C]=C([C])[C]=[C])[C]=[C][C];196.1199:[C]1([C]C([C])([C])C(=[C])C([C])([C]1)[O])O[C]=O;197.1327:[C](=[C][C]=C([C])[C]=[C][C]=C([C])[C]=[C])[C]=[C][C];198.134:C([C])(=O)O[C]1[C]C([C])([C])[C]C([C])([C]1)[O];199.1477:[C](=[C][C]=C([C])[C]=C=[C]C([C])([C])[C])C([C])=[C];200.1497:C([C])(=O)O[C]1[C]C([C])([C])[C]C([C])([C]1)[O];205.1148:C(=[C])=C1C([C])([C])[C][C]([C][C]1[C])OC([C])=O;208.121:C(=[C])=C1C([C])([C])[C][C]([C]C1([C])[O])O[C]=O;209.1317:[C](=[C][C]=C([C])[C]=[C][C]=C([C])[C]=C=[C])[C]=[C][C];210.1361:C([C])(=O)O[C]1[C]C([C])([C])C(=[C])C([C])([C]1)[O];211.1099:[C](=[C][C]=[C][C]=[C][C]=C([C])[C]=[C])[C]=C([C])[C]=O;211.1461:[C]=[C][C]=C([C])[C]=[C][C]=C([C])[C]=C=[C][C]([C])[C];212.1502:C([C])(=O)O[C]1[C]C([C])([C])C(=[C])C([C])([C]1)[O];213.1619:[C]=[C][C]=C([C])[C]=[C][C]=C([C])[C]=C=[C][C]([C])[C];221.1306:[C](=[C][C]=C([C])[C]=[C][C]=C([C])[C]=C=[C])[C]=C([C])[C];223.1253:C(=[C])=C1C([C])([C])[C][C]([C]C1([C])[O])OC([C])=O;224.1516:C(=[C])=C1C([C])([C])[C][C]([C]C1([C])[O])OC([C])=O;225.1233:[C](=[C][C]=C([C])[C]=[C][C]=C([C])[C]=[C])[C]=C([C])[C]=O;225.1641:[C]=[C][C]=C([C])[C]=[C][C]=C([C])[C]=C=[C]C([C])([C])[C];226.1648:[C]=[C][C]=C([C])[C]=[C][C]=C([C])[C]=C=[C]C([C])([C])[C];227.1433:[C](=[C][C]=C([C])[C]=[C][C]=C([C])[C]=[C])[C]=C([C])[C]=O;228.1466:[C](=[C][C]=C([C])[C]=[C][C]=C([C])[C]=[C])[C]=C([C])[C]=O;232.1001:[C]=[C][C]=C([C])[C]=C=[C]C([C])([C][C]OC([C])=O)[O];236.1511:C(=[C][C])=C1C([C])([C])[C][C]([C]C1([C])[O])OC([C])=O;239.178:[C](=[C][C]=C([C])[C]=[C][C]=C([C])[C]=C=[C]C([C])([C])[C])[C];241.1589:[C](=[C][C]=C([C])[C]=C=C(C([C])([C])[C])[C]([C])[O])C([C])=[C];242.1618:[C](=[C][C]=C([C])[C]=C=C(C([C])([C])[C])[C]([C])[O])C([C])=[C];249.1635:[C](=[C][C]=C([C])[C]=[C][C]=C([C])[C]=C=[C][C]([C])[C])[C]=[C][C];252.1833:C(=[C][C][C])=C1C([C])([C])[C][C]([C]C1([C])[O])OC([C])=O;253.1582:[C](=[C][C]=C([C])[C]=[C][C]=C([C])[C]=C=[C][C]([C])[O])[C]=[C][C];254.1638:[C](=[C][C]=C([C])[C]=[C][C]=C([C])[C]=C=[C][C]([C])[O])[C]=[C][C];262.1627:C(=[C]C([C])=[C])=C1C([C])([C])[C][C]([C]C1([C])[O])OC([C])=O;264.1824:C(=[C]C([C])=[C])=C1C([C])([C])[C][C]([C]C1([C])[O])OC([C])=O;267.1726:[C](=[C][C]=C([C])[C]=[C][C]=C([C])[C]=C=[C]C([C])([C])[O])[C]=[C][C];269.1906:[C](=[C][C]=C([C])[C]=C=C1C([C])([C])[C][C][C]C1([C])[O])C([C])=[C];270.1874:[C](=[C][C]=C([C])[C]=C=C1C([C])([C])[C][C][C]C1([C])[O])C([C])=[C];293.1891:[C](=[C][C]=C([C])[C]=[C][C]=C([C])[C]=C=[C]C([C])([C])[C])[C]=C([C])[C]=O;301.1877:[C](=[C][C]=C([C])[C]=C=C1C([C])([C])[C][C]([C]C1([C])[O])OC([C])=O)[C];309.1857:[C](=[C][C]=C([C])[C]=C=C1C([C])([C])[C][C]([C][C]1[C])OC([C])=O)C([C])=[C];317.2251:[C](=[C][C]=C([C])[C]=C=C1C([C])([C])[C][C]([C]C1([C])[O])OC([C])=O)[C][C];318.2272:[C](=[C][C]=C([C])[C]=C=C1C([C])([C])[C][C]([C]C1([C])[O])OC([C])=O)[C][C];335.2361:[C](=[C][C]=C([C])[C]=[C][C]=C([C])[C]=C=C1C([C])([C])[C][C][C]C1([C])[O])[C]=[C][C];336.2382:[C](=[C][C]=C([C])[C]=[C][C]=C([C])[C]=C=C1C([C])([C])[C][C][C]C1([C])[O])[C]=[C][C];337.2429:[C](=[C][C]=C([C])[C]=[C][C]=C([C])[C]=C=C1C([C])([C])[C][C][C]C1([C])[O])[C]=[C][C];352.2625:[C](=[C][C]=C([C])[C]=[C][C]=C([C])[C]=C=C1C([C])([C])[C][C][C]C1([C])[O])[C]=C([C])[C];354.2523:[C](=[C][C]=C([C])[C]=[C][C]=C([C])[C]=C=C(C([C])([C])[C])C([C])([C])[O])[C]=C([C])[C]=O;389.2514:[C](=[C][C]=C([C])[C]=[C][C]=C([C])[C]=C=C1C([C])([C])[C][C]([C][C]1[C])OC([C])=O)[C]=C([C])[C];398.2545:[C](=[C][C]=[C][C]=[C][C]=C([C])[C]=C=C([C]([C])[C])C([C])([C][C]OC([C])=O)[O])[C]=C([C])[C]=O;408.22:[C](=[C][C]=[C][C]=[C][C]=C([C])[C]=C=C1C([C])([C])[C][C]([C]C1([C])[O])OC([C])=O)[C]=C([C])[C]=O 424.261359632 CNP0395497 C27H36O4 81.0691:[C6H7+H]+H+;83.0489:[C5H6O]+H+;91.0542:[C7H8-H]+;93.0695:[C7H8]+H+;95.0854:[C7H8+2H]+H+;107.0852:[C8H10]+H+;109.0649:[C7H8O]+H+;109.1026:[C8H10+2H]+H+;111.0799:[C7H10O]+H+;117.0692:[C9H11-2H]+;119.0843:[C9H11]+;121.0645:[C8H8O]+H+;123.0789:[C8H8O+2H]+H+;131.0853:[C10H12-H]+;133.0645:[C9H9O]+;133.1006:[C10H12]+H+;135.1162:[C10H12+2H]+H+;143.0854:[C11H11]+;145.101:[C11H13]+;147.1178:[C11H13+H]+H+;155.0859:[C12H13-2H]+;157.1003:[C12H13]+;158.1044:[C12H13]+H+;159.1168:[C12H15]+;169.1017:[C13H13]+;170.106:[C13H16-2H]+;171.1158:[C13H16-H]+;173.095:[C12H14O-H]+;173.1319:[C13H16]+H+;175.1111:[C12H14O]+H+;183.1159:[C14H17-2H]+;184.1204:[C10H15O3]+H+;185.0933:[C13H14O-H]+;185.1317:[C14H17]+;186.0949:[C13H14O]+;186.1357:[C10H18O3]+;195.115:[C15H17-2H]+;196.1199:[C11H15O3]+H+;197.1327:[C15H17]+;198.134:[C11H18O3]+;199.1477:[C15H19]+;200.1497:[C11H18O3+H]+H+;205.1148:[C13H17O2]+;208.121:[C12H16O3]+;209.1317:[C16H17]+;210.1361:[C12H18O3]+;211.1099:[C15H15O]+;211.1461:[C16H19]+;212.1502:[C12H18O3+H]+H+;213.1619:[C16H19+H]+H+;221.1306:[C17H18-H]+;223.1253:[C13H19O3]+;224.1516:[C13H19O3]+H+;225.1233:[C16H18O-H]+;225.1641:[C17H21]+;226.1648:[C17H21]+H+;227.1433:[C16H18O]+H+;228.1466:[C16H18O+H]+H+;232.1001:[C14H17O3-H]+;236.1511:[C14H19O3]+H+;239.178:[C18H22]+H+;241.1589:[C17H23O-2H]+;242.1618:[C17H23O-H]+;249.1635:[C19H23-2H]+;252.1833:[C15H22O3+H]+H+;253.1582:[C18H21O]+;254.1638:[C18H21O]+H+;262.1627:[C16H23O3-H]+;264.1824:[C16H23O3]+H+;267.1726:[C19H23O]+;269.1906:[C19H26O-H]+;270.1874:[C19H26O]+;293.1891:[C21H26O-H]+;301.1877:[C19H25O3]+;309.1857:[C21H27O2-2H]+;317.2251:[C20H28O3]+H+;318.2272:[C20H28O3+H]+H+;335.2361:[C24H32O-H]+;336.2382:[C24H32O]+;337.2429:[C24H32O]+H+;352.2625:[C25H33O+2H]+H+;354.2523:[C24H32O2+H]+H+;389.2514:[C27H34O2-H]+;398.2545:[C25H31O4+2H]+H+;408.22:[C26H33O4-H]+ UHFFFAOYSA VUTCKOBMFJDHLW 1132.726364149149 81.0691_56.9;83.0489_42.0;91.0542_82.9;93.0695_209.8;95.0854_159.8;107.0852_159.8;109.0649_47.0;109.1026_73.9;111.0799_56.9;117.0692_91.9;119.0843_83.9;121.0645_51.9;123.0789_57.9;131.0853_65.9;133.0645_52.9;133.1006_97.9;135.1162_169.8;143.0854_64.9;145.101_179.8;147.1178_99.9;155.0859_71.9;157.1003_289.7;158.1044_139.9;159.1168_74.9;169.1017_179.8;170.106_99.9;171.1158_73.9;173.095_43.0;173.1319_68.9;175.1111_61.9;183.1159_189.8;184.1204_149.9;185.0933_56.9;185.1317_159.8;186.0949_44.0;186.1357_82.9;195.115_64.9;196.1199_50.0;197.1327_75.9;198.134_47.0;199.1477_119.9;200.1497_48.0;205.1148_95.9;208.121_65.9;209.1317_109.9;210.1361_129.9;211.1099_64.9;211.1461_72.9;212.1502_45.0;213.1619_48.0;221.1306_48.0;223.1253_329.7;224.1516_53.9;225.1233_40.0;225.1641_209.8;226.1648_60.9;227.1433_209.8;228.1466_139.9;232.1001_70.9;236.1511_109.9;239.178_64.9;241.1589_43.0;242.1618_42.0;249.1635_50.0;252.1833_50.0;253.1582_56.9;254.1638_66.9;262.1627_49.0;264.1824_41.0;267.1726_42.0;269.1906_43.0;270.1874_50.9;293.1891_43.0;301.1877_95.9;309.1857_56.9;317.2251_57.9;318.2272_109.9;335.2361_289.7;336.2382_549.5;337.2429_67.9;352.2625_90.9;354.2523_179.8;389.2514_58.9;398.2545_74.9;408.22_219.8 85 138 753 753_CNP0395497 1.0 0.8777434842982652 InChI=1S/C27H36O4/c1-15-13-23(31-25(30)19(15)14-28)16(2)20-8-9-21-18-7-5-17-6-10-24(29)27(17,4)22(18)11-12-26(20,21)3/h5-6,10,16,18,20-23,28H,7-9,11-14H2,1-4H3 1044.0;796.0;1439.0;696.0;1244.0;1044.0;448.0;1244.0;1392.0;1044.0;1044.0;1756.0;1492.0;1392.0;696.0;1256.0;1439.0;1144.0;1244.0;1044.0;1539.0;1439.0;1244.0;1539.0;1244.0;1439.0;348.0;796.0;696.0;796.0;1856.0;1492.0;1856.0;696.0;1539.0;796.0;1244.0;1144.0;1492.0;696.0;1244.0;1539.0;796.0;1408.0;1392.0;1392.0;1244.0;1244.0;1144.0;796.0;696.0;1044.0;1091.0;696.0;696.0;796.0;1244.0;448.0;1144.0;696.0;796.0;696.0;796.0;1244.0;1256.0;1451.0;1244.0;1256.0;796.0;696.0;1915.0;1072.0;972.0;1256.0;972.0;1868.0;796.0;1280.0 2 81.0691:[C]1[C][C][C]([C])[C]1;83.0489:C([C])([C])=[C][C][O];91.0542:[C]1=[C]C(=[C])[C]([C])[C]1;93.0695:[C]1[C][C]C([C])([C])[C]1;95.0854:[C]1[C][C]C([C])([C])[C]1;107.0852:[C]1[C][C]C([C])([C][C])[C]1;109.0649:[C](=[C])C([C]([C])[C][C])=O;109.1026:[C]1[C][C]C([C])([C][C])[C]1;110.1062:[C]1[C][C]C([C])([C][C])[C]1;111.0799:[C][C][C][C]([C])C([C])=O;117.0692:[C]1[C]=C([C]=[C])[C]([C])[C][C]1;119.0843:[C]1[C]=C([C]=[C])[C]([C])[C][C]1;121.0645:[C][C]=C1[C]=[C]C([C]1[C])=O;123.0789:C([C])([C][C][C][C])=[C][C][O];131.0853:[C]1[C]=C2[C]=[C][C]C2([C])[C][C]1;133.0645:[C]1[C]=C2[C]=[C]C([C]2[C][C]1)=O;133.1006:[C]1[C][C]C2([C])[C][C][C][C][C]12;135.1162:[C]1[C][C]C2([C])[C][C][C][C][C]12;143.0854:[C]1[C]=C2[C]=[C][C]C2([C])[C]([C])[C]1;145.101:[C]1[C]=C2[C]=[C][C]C2([C])[C]([C])[C]1;147.1178:[C]1[C][C]C2([C])[C][C][C][C]([C])[C]12;157.1003:[C]1[C]=C2[C]=[C][C]C2([C])[C]([C][C])[C]1;158.1044:[C]([C])=C([C][O])C(=O)O[C][C][C];159.1168:[C]1[C]=C2[C]=[C][C]C2([C])[C]([C][C])[C]1;170.106:C=1([C])[C][C]([C][C])OC(C1[C][O])=O;173.095:[C]1[C]=C2[C]=[C]C(C2([C])[C]([C][C])[C]1)=O;175.1111:[C]1[C]=C2[C]=[C]C(C2([C])[C]([C][C])[C]1)=O;184.1204:C=1([C])[C][C]([C]([C])[C])OC(C1[C][O])=O;185.0933:[C]1=[C][C]C([C])([C]2[C][C][C]([C])[C][C]2)C1=O;186.0949:[C]1=[C]C(=[C])C([C])([C]([C])[C]([C])[C][C])C1=O;186.1357:[C][C][C][C]([C])[C]([C])OC([C][C][O])=O;196.1199:C=1([C])[C][C]([C]([C])[C][C])OC(C1[C][O])=O;197.1327:[C]1[C]=C2[C]=[C][C]C2([C])[C]3[C][C][C]([C])[C][C]13;198.134:C=1([C])[C][C]([C]([C])[C][C])OC(C1[C][O])=O;199.1477:[C]1[C]=[C][C]([C])[C]2[C][C]C3([C])[C][C][C][C]3[C]12;200.1497:[C]1[C]=[C][C]([C])[C]2[C][C]C3([C])[C][C][C][C]3[C]12;208.121:C=1([C])[C][C]([C]([C])[C][C][C])OC(C1[C][O])=O;210.1361:[C][C][C][C]([C])[C]1[C]C([C])=C([C][O])C(=O)O1;211.1099:[C]1[C]=C2[C]=[C]C(C2([C])[C]3[C][C][C][C]([C])[C]13)=O;211.1461:[C]1[C]=C2[C]=[C][C]C2([C])[C]3[C][C][C]([C])[C]([C])[C]13;212.1502:[C][C][C][C]([C])[C]1[C]C([C])=C([C][O])C(=O)O1;213.1619:[C]1[C]=C([C])[C]([C])[C]2[C][C]C3([C])[C][C][C][C]3[C]12;223.1253:C=1([C])[C][C]([C]([C])[C]([C])[C][C])OC(C1[C][O])=O;224.1516:C=1([C])[C][C]([C]([C])[C]([C])[C][C])OC(C1[C][O])=O;225.1233:[C]1[C]=C2[C]=[C]C(C2([C])[C][C]1[C]3[C][C][C][C]3[C])=O;225.1641:[C]1[C]=C([C]=[C])[C]([C])[C]2[C][C]C3([C])[C][C][C][C]3[C]12;226.1648:[C]1[C]=C([C]=[C])[C]([C])[C]2[C][C]C3([C])[C][C][C][C]3[C]12;227.1433:[C]1[C]=C2[C]=[C]C(C2([C])[C]3[C][C][C]([C])[C]([C])[C]13)=O;228.1466:[C]1[C]=C2[C]=[C]C(C2([C])[C]3[C][C][C]([C])[C]([C])[C]13)=O;236.1511:[C]1[C][C]([C]([C])[C]2[C][C]=C([C][O])C(=O)O2)[C]([C])[C]1;239.178:[C]1[C]=C2[C]=[C][C]C2([C])[C]3[C][C]C4([C])[C][C][C][C]4[C]13;241.1589:[C]1[C]=C2[C]=[C]C(C2([C])[C]3[C][C][C]4[C][C][C][C]4[C]13)=O;242.1618:[C]1[C]=C2[C]=[C]C(C2([C])[C]3[C][C][C]([C])[C]([C][C])[C]13)=O;252.1833:[C]1[C][C]([C]([C])[C]2[C]C([C])=C([C][O])C(=O)O2)[C]([C])[C]1;253.1582:[C]1[C]=C2[C]=[C]C(C2([C])[C]3[C][C]C([C])([C][C][C])[C][C]13)=O;254.1638:[C]1[C]=C2[C]=[C]C(C2([C])[C]3[C][C]C4([C])[C][C][C][C]4[C]13)=O;262.1627:[C]1[C][C]([C]([C])[C]2[C][C]=C([C][O])C(=O)O2)C([C])([C][C])[C]1;264.1824:[C]1[C][C]([C]([C])[C]2[C]C([C])=C([C][O])C(=O)O2)C([C])([C])[C]1;267.1726:[C]1[C]=C2[C]=[C]C(C2([C])[C]3[C][C]C4([C])[C]([C][C][C]4[C]13)[C])=O;269.1906:[C]1[C]=C2[C]=[C]C(C2([C])[C]3[C][C]C4([C])[C]([C][C][C]4[C]13)[C])=O;270.1874:[C]1[C]=C2[C]=[C]C(C2([C])[C]3[C][C]C4([C])[C]([C][C][C]4[C]13)[C])=O;292.2106:[C]1[C][C]([C]([C])[C]2[C][C]=C([C][O])C(=O)O2)C3([C])[C][C][C][C][C]13;293.1891:[C]1[C]=C2[C]=[C]C(C2([C])[C]3[C][C]C4([C])[C]([C][C][C]4[C]13)[C][C][C])=O;294.2272:[C]1[C]=C2[C]=[C][C]C2([C])[C]3[C][C]C4([C])[C]([C][C][C]4[C]13)[C]([C])[C][C];301.1877:[C]1[C][C]([C]([C])[C]2[C][C]=C([C][O])C(=O)O2)C3([C])[C][C][C][C]([C])[C]13;309.1857:[C]1[C]=C2[C]=[C]C(C2([C])[C]3[C][C]C4([C])[C]([C][C][C]4[C]13)[C][C]([C])[O])=O;317.2251:[C]1[C][C]([C]([C])[C]2[C]C([C])=C([C][O])C(=O)O2)C3([C])[C][C][C][C]([C])[C]13;318.2272:[C]1[C][C]([C]([C])[C]2[C]C([C])=C([C][O])C(=O)O2)C3([C])[C][C][C][C]([C])[C]13;335.2361:[C]1[C]=C2[C]=[C][C]C2([C])[C]3[C][C]C4([C])[C]([C][C][C]4[C]13)[C]([C])[C]([C][C][C])[O];336.2382:[C]1[C]=C2[C]=[C]C(C2([C])[C]3[C][C]C4([C])[C]([C][C][C]4[C]13)[C]([C])[C][C][C][C])=O;337.2429:[C]1[C]=C2[C]=[C]C(C2([C])[C]3[C][C]C4([C])[C]([C][C][C]4[C]13)[C]([C])[C][C][C][C])=O;352.2625:[C]1[C]=C2[C]=[C]C(C2([C])[C]3[C][C]C4([C])[C]([C][C][C]4[C]13)[C]([C])[C][C]C([C])=[C])=O;354.2523:[C]1[C]=C2[C]=[C]C(C2([C])[C]3[C][C]C4([C])[C]([C][C][C]4[C]13)[C]([C])[C]([C][C][C])[O])=O;370.2754:[C]1[C][C]([C]([C])[C][C]C([C])=[C][C][O])C2([C])[C][C][C]([C]([C])[C]12)C3([C])[C][C]=[C]C3=O;372.2585:[C]1[C]=[C][C]([C])[C]2[C][C]C3([C])[C]([C][C][C]3[C]12)[C]([C])[C]4[C]C([C])=C([C][O])C(=O)O4;389.2514:[C]1[C]=C2[C]=[C]C(C2([C])[C]3[C][C]C4([C])[C]([C][C][C]4[C]13)[C]([C])[C][C]C([C])=C([C])[C]=O)=O;398.2545:[C]1[C]=[C]C([C])([C]2[C][C]C3([C])[C]([C][C][C]3[C]12)[C]([C])[C]4[C]C([C])=C([C][O])C(=O)O4)[C]=O;408.22:[C]1[C]=C2[C]=[C]C(C2([C])[C]3[C][C]C4([C])[C]([C][C][C]4[C]13)[C]([C])[C]5[C][C]=C([C][O])C(=O)O5)=O 424.261359632 CNP0130951 C27H36O4 81.0691:[C6H9]+;83.0489:[C5H8O-H]+;91.0542:[C7H6]+H+;93.0695:[C7H11-2H]+;95.0854:[C7H11]+;107.0852:[C8H13-2H]+;109.0649:[C7H8O]+H+;109.1026:[C8H13]+;110.1062:[C8H13]+H+;111.0799:[C7H9O+H]+H+;117.0692:[C9H10-H]+;119.0843:[C9H10]+H+;121.0645:[C8H8O]+H+;123.0789:[C8H13O-2H]+;131.0853:[C10H10]+H+;133.0645:[C9H7O+H]+H+;133.1006:[C10H15-2H]+;135.1162:[C10H15]+;143.0854:[C11H12-H]+;145.101:[C11H12]+H+;147.1178:[C11H17-2H]+;157.1003:[C12H14-H]+;158.1044:[C8H11O3+2H]+H+;159.1168:[C12H14]+H+;170.106:[C9H13O3]+H+;173.095:[C12H14O-H]+;175.1111:[C12H14O]+H+;184.1204:[C10H14O3+H]+H+;185.0933:[C13H15O-2H]+;186.0949:[C13H15O-H]+;186.1357:[C10H15O3+2H]+H+;196.1199:[C11H16O3]+;197.1327:[C15H18-H]+;198.134:[C11H16O3+H]+H+;199.1477:[C15H21-2H]+;200.1497:[C15H21-H]+;208.121:[C12H17O3-H]+;210.1361:[C12H18O3]+;211.1099:[C15H17O-2H]+;211.1461:[C16H20-H]+;212.1502:[C12H18O3+H]+H+;213.1619:[C16H22-H]+;223.1253:[C13H19O3]+;224.1516:[C13H19O3]+H+;225.1233:[C16H19O-2H]+;225.1641:[C17H23-2H]+;226.1648:[C17H23-H]+;227.1433:[C16H20O-H]+;228.1466:[C16H20O]+;236.1511:[C14H19O3]+H+;239.178:[C18H23]+;241.1589:[C17H20O]+H+;242.1618:[C17H22O]+;252.1833:[C15H22O3+H]+H+;253.1582:[C18H23O-2H]+;254.1638:[C18H23O-H]+;262.1627:[C16H23O3-H]+;264.1824:[C16H24O3]+;267.1726:[C19H24O-H]+;269.1906:[C19H24O]+H+;270.1874:[C19H24O+H]+H+;292.2106:[C18H25O3+2H]+H+;293.1891:[C21H27O-2H]+;294.2272:[C22H30]+;301.1877:[C19H27O3-2H]+;309.1857:[C21H27O2-2H]+;317.2251:[C20H30O3-H]+;318.2272:[C20H30O3]+;335.2361:[C24H33O-2H]+;336.2382:[C24H33O-H]+;337.2429:[C24H33O]+;352.2625:[C25H33O+2H]+H+;354.2523:[C24H33O2]+H+;370.2754:[C25H35O2+2H]+H+;372.2585:[C24H34O3+H]+H+;389.2514:[C27H35O2-2H]+;398.2545:[C25H34O4]+;408.22:[C26H33O4-H]+ UHFFFAOYSA IBYXDWNHLOGYIN 994.2431856247796 81.0691_56.9;83.0489_42.0;91.0542_82.9;93.0695_209.8;95.0854_159.8;107.0852_159.8;109.0649_47.0;109.1026_73.9;110.1062_50.0;111.0799_56.9;117.0692_91.9;119.0843_83.9;121.0645_51.9;123.0789_57.9;131.0853_65.9;133.0645_52.9;133.1006_97.9;135.1162_169.8;143.0854_64.9;145.101_179.8;147.1178_99.9;157.1003_289.7;158.1044_139.9;159.1168_74.9;170.106_99.9;173.095_43.0;175.1111_61.9;184.1204_149.9;185.0933_56.9;186.0949_44.0;186.1357_82.9;196.1199_50.0;197.1327_75.9;198.134_47.0;199.1477_119.9;200.1497_48.0;208.121_65.9;210.1361_129.9;211.1099_64.9;211.1461_72.9;212.1502_45.0;213.1619_48.0;223.1253_329.7;224.1516_53.9;225.1233_40.0;225.1641_209.8;226.1648_60.9;227.1433_209.8;228.1466_139.9;236.1511_109.9;239.178_64.9;241.1589_43.0;242.1618_42.0;252.1833_50.0;253.1582_56.9;254.1638_66.9;262.1627_49.0;264.1824_41.0;267.1726_42.0;269.1906_43.0;270.1874_50.9;292.2106_65.9;293.1891_43.0;294.2272_54.9;301.1877_95.9;309.1857_56.9;317.2251_57.9;318.2272_109.9;335.2361_289.7;336.2382_549.5;337.2429_67.9;352.2625_90.9;354.2523_179.8;370.2754_99.9;372.2585_54.9;389.2514_58.9;398.2545_74.9;408.22_219.8 78 138 753 753_CNP0130951 0.9862394667295303 0.8762311391961609 InChI=1S/C23H30N6O2/c1-28-19(7-8-21(30)26-14-17-5-4-10-24-13-17)15-27-23(31)22-20(28)9-12-29(22)16-18-6-2-3-11-25-18/h2-6,10-11,13,19-20,22H,7-9,12,14-16H2,1H3,(H,26,30)(H,27,31)/p+2 1731.0;1323.0;753.0;1015.0;405.0;1101.0;710.0;653.0;1572.0;708.0;1058.0;1001.0;1101.0;1201.0;1466.0;1977.0;2077.0;970.0;958.0;1266.0;1001.0;970.0;1466.0;970.0;1101.0;1013.0;1466.0;1366.0;958.0;1266.0;1058.0;1466.0;970.0;610.0;1158.0;1323.0;958.0;1223.0;1058.0;1423.0;1070.0;1115.0;1015.0;915.0;1773.0;1015.0;1113.0;710.0;710.0;753.0;1773.0;810.0;708.0;753.0;1772.0;653.0;753.0;348.0;1934.0;1672.0;696.0;896.0;708.0;708.0;1771.0;1529.0;1366.0;1309.0;1409.0;1772.0;1256.0;2022.0;1549.0;2077.0;2342.0;720.0 2 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424.25757710418 CNP0060304 C23H32N6O2+2 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UHFFFAOYSA XNJXQGOBIHWLLL 992.5301124559344 81.0691_56.9;83.0489_42.0;100.0753_249.8;101.0802_50.0;109.0649_47.0;121.0645_51.9;123.0789_57.9;133.0645_52.9;143.0854_64.9;155.0859_71.9;157.1003_289.7;158.1044_139.9;159.1168_74.9;169.1017_179.8;170.106_99.9;173.095_43.0;175.1111_61.9;183.1159_189.8;184.1204_149.9;185.0933_56.9;185.1317_159.8;186.0949_44.0;186.1357_82.9;187.0982_48.0;194.1089_44.0;195.115_64.9;196.1199_50.0;197.1327_75.9;198.134_47.0;199.1477_119.9;201.1131_51.9;205.1148_95.9;208.121_65.9;209.1317_109.9;210.1361_129.9;211.1461_72.9;212.1502_45.0;213.1619_48.0;214.1213_289.7;221.1306_48.0;223.1253_329.7;224.1516_53.9;225.1641_209.8;226.1648_60.9;228.1466_139.9;232.1301_129.9;235.1481_79.9;236.1511_109.9;239.178_64.9;241.1589_43.0;242.1618_42.0;249.1635_50.0;252.1833_50.0;253.1582_56.9;254.1638_66.9;261.1637_48.0;262.1627_49.0;264.1824_41.0;267.1726_42.0;269.1906_43.0;270.1874_50.9;271.1889_44.0;292.2106_65.9;293.1891_43.0;301.1877_95.9;317.2251_57.9;318.2272_109.9;335.2361_289.7;352.2625_90.9;354.2523_179.8;370.2754_99.9;371.2769_549.5;372.2585_54.9;389.2514_58.9;398.2545_74.9;408.22_219.8 76 138 753 753_CNP0060304 0.9016873748021209 0.7693953702373368 InChI=1S/C27H36O4/c1-20(11-7-8-12-21(2)14-10-16-28)13-9-15-22(3)24(30)19-27-25(4,5)17-23(29)18-26(27,6)31-27/h7-16,23,29H,17-19H2,1-6H3 1060.0;612.0;796.0;696.0;1056.0;896.0;448.0;696.0;612.0;896.0;896.0;1160.0;960.0;348.0;448.0;796.0;712.0;696.0;896.0;1160.0;960.0;1060.0;796.0;696.0;696.0;1160.0;896.0;796.0;696.0;696.0;612.0;1160.0;796.0;960.0;960.0;448.0;960.0;448.0;796.0;348.0;696.0;796.0;1044.0;1044.0;1291.0;960.0;796.0;1091.0;1091.0;1191.0;696.0;612.0;796.0;712.0;348.0;348.0;1508.0;448.0;696.0;796.0;712.0;1091.0;1091.0;448.0;348.0;712.0;960.0;908.0;612.0;712.0;908.0;1203.0 2 81.0691:[C]([C])=C([C])[C]=[C];83.0489:[C](=[C][C]=O)[C][C];91.0542:[C](=[C])[C]=C([C])[C]=[C];93.0695:[C](=[C])[C]=C([C])[C]=[C];95.0854:[C](=[C])[C]=C([C])[C]=[C];107.0852:[C](=[C][C]=[C][C])C([C])=[C];109.0649:[C]([C])=C([C])[C]=[C][C]=O;109.1026:[C](=[C][C]=[C][C])C([C])=[C];111.0799:[C]=[C][C]=C([C])C([C])=O;117.0692:[C]([C])=C([C])[C]=[C][C]=[C][C];119.0843:[C]([C])=C([C])[C]=[C][C]=[C][C];121.0645:[C](=[C])[C]=C([C])[C]=[C][C]=O;123.0789:[C](=[C])[C]=C([C])[C]=[C][C]=O;131.0853:[C]=[C][C]=C([C])[C]=[C][C]=[C][C];133.0645:[C](=[C][C])[C]=C([C])[C]=[C][C]=O;133.1006:[C]=[C][C]=C([C])[C]=[C][C]=[C][C];135.1162:[C]=[C][C]=C([C])[C]=[C][C]=[C][C];143.0854:[C](=[C][C]=C([C])[C])[C]=C([C])[C]=[C];145.101:[C](=[C][C]=C([C])[C])[C]=C([C])[C]=[C];147.1178:[C](=[C][C]=C([C])[C])[C]=C([C])[C]=[C];157.1003:[C](=[C][C]=C([C])[C]=[C])[C]=C([C])[C]=[C];158.1044:[C](=[C][C]=C([C])[C]=[C])[C]=C([C])[C]=[C];159.1168:[C](=[C][C]=C([C])[C]=[C])[C]=C([C])[C]=[C];169.1017:[C](=[C][C]=C([C])[C]=[C][C])[C]=C([C])[C]=[C];170.106:[C](=[C][C]=C([C])[C]=[C][C]=[C][C])[C]=[C][C];171.1158:[C](=[C][C]=C([C])[C]=[C][C]=[C][C])[C]=[C][C];173.095:[C](=[C][C]=[C][C]=[C])[C]=C([C])[C]=[C][C]=O;173.1319:[C](=[C][C]=C([C])[C]=[C][C]=[C][C])[C]=[C][C];175.1111:[C](=[C][C]=C([C])[C])[C]=C([C])[C]=[C][C]=O;183.1159:[C](=[C][C]=C([C])[C]=[C][C]=[C][C])[C]=C([C])[C];184.1204:[C]1([C][C]([C])C2([C][C]=O)C([C])([C]1)O2)[O];185.0933:[C](=[C][C]=[C][C]=[C][C])[C]=C([C])[C]=[C][C]=O;185.1317:[C](=[C][C]=C([C])[C]=[C][C]=[C][C])[C]=C([C])[C];186.0949:[C](=[C][C]=C([C])[C]=[C])[C]=C([C])[C]=[C][C]=O;186.1357:[C](=[C][C]=C([C])[C]=[C][C]=[C][C])[C]=C([C])[C];196.1199:[C]1([C]C([C])([C])C2([C][C]=O)C([C])([C]1)O2)[O];197.1327:[C](=[C][C]=C([C])[C]=[C][C]=[C][C])[C]=C([C])[C]=[C];198.134:[C]1([C]C([C])([C])C2([C][C]=O)C([C])([C]1)O2)[O];199.1477:[C](=[C][C]=C([C])[C]=[C][C]=[C][C])[C]=C([C])[C]=[C];200.1497:[C](=[C][C]=C([C])[C]=[C][C]=[C][C])[C]=C([C])[C]=[C];205.1148:[C]=[C][C]=C([C])C([C]C1([C]([C])[C])[C]([C])O1)=O;208.121:[C]=[C][C]=C([C])C([C][C]1C([C])([C][C][O])O1)=O;209.1317:[C](=[C][C]=C([C])[C]=[C][C]=[C][C])[C]=C([C])[C]=[C][C];210.1361:[C]1([C]C([C])([C])C2([C]C([C])=O)C([C])([C]1)O2)[O];211.1099:[C](=[C][C]=[C][C]=[C][C]=[C][C])[C]=C([C])[C]=[C][C]=O;211.1461:[C](=[C][C]=C([C])[C]=[C][C]=[C][C])[C]=C([C])[C]=[C][C];212.1502:[C](=[C][C]=C([C])[C]=[C][C]=[C][C])[C]=C([C])[C]=[C][C];213.1619:[C](=[C][C]=C([C])[C]=[C][C]=[C][C])[C]=C([C])[C]=[C][C];223.1253:[C](=[C])C([C]C12C([C])([C])[C][C]([C]C1([C])O2)[O])=O;224.1516:[C]([C])C([C]C12C([C])([C])[C][C]([C]C1([C])O2)[O])=O;225.1233:[C](=[C][C]=C([C])[C]=[C][C]=C([C])[C]=O)[C]=C([C])[C]=[C];226.1648:[C]([C])C([C]C12C([C])([C])[C][C]([C]C1([C])O2)[O])=O;227.1433:[C](=[C][C]=C([C])[C]=[C][C]=[C][C])[C]=C([C])[C]=[C][C]=O;228.1466:[C](=[C][C]=C([C])[C]=[C][C]=[C][C])[C]=C([C])[C]=[C][C]=O;232.1001:[C](=[C][C]=C([C])C([C][C]1C([C])([C][C][O])O1)=O)[C][C];236.1511:C([C])(=[C])C([C]C12C([C])([C])[C][C]([C]C1([C])O2)[O])=O;241.1589:[C](=[C][C]=C([C])[C]=[C][C]=C([C])C([C])=O)[C]=C([C])[C]=[C];242.1618:[C](=[C][C]=C([C])[C]=[C][C]=C([C])C([C])=O)[C]=C([C])[C]=[C];252.1833:[C]([C])=C([C])C([C]C12C([C])([C])[C][C]([C]C1([C])O2)[O])=O;253.1582:[C](=[C][C]=C([C])[C]=[C][C]=C([C])C([C])=O)[C]=C([C])[C]=[C][C];254.1638:[C](=[C][C]=C([C])[C]=[C][C]=C([C])C([C])=O)[C]=C([C])[C]=[C][C];262.1627:[C]=[C][C]=C([C])C([C]C12C([C])([C])[C][C]([C]C1([C])O2)[O])=O;264.1824:[C]=[C][C]=C([C])C([C]C12C([C])([C])[C][C]([C]C1([C])O2)[O])=O;292.2106:[C](=[C][C]=C([C])C([C]C12C([C])([C])[C][C]([C]C1([C])O2)[O])=O)[C][C];301.1877:[C]([C])=[C][C]=[C][C]=C([C])C([C]C12C([C])([C])[C][C]([C]C1([C])O2)[O])=O;309.1857:[C]=[C][C]=C([C])[C]=[C][C]=C([C])C([C]C12C([C])([C])[C][C][C]C1([C])O2)=O;317.2251:[C]([C])=C([C])[C]=[C][C]=C([C])C([C]C12C([C])([C])[C][C]([C]C1([C])O2)[O])=O;318.2272:[C]([C])=C([C])[C]=[C][C]=C([C])C([C]C12C([C])([C])[C][C]([C]C1([C])O2)[O])=O;354.2523:[C](=[C][C]=C([C])[C]=[C][C]=C([C])C([C]C12C([C])([C])[C][C][C]C1([C])O2)=O)[C]=[C][C];389.2514:[C](=[C][C]=C([C])[C]=[C][C]=C([C])C([C]C12C([C])([C])[C][C][C]C1([C])O2)=O)[C]=C([C])[C]=[C][C];398.2545:[C](=[C][C]=C([C])[C]=[C][C]=C([C])C([C][C](C([C])([C])[C][C]([C])[O])[O])=O)[C]=C([C])[C]=[C][C]=O;408.22:[C](=[C][C]=[C][C]=[C][C]=C([C])C([C]C12C([C])([C])[C][C]([C]C1([C])O2)[O])=O)[C]=C([C])[C]=[C][C]=O 424.261359632 CNP0244278 C27H36O4 81.0691:[C6H7+H]+H+;83.0489:[C5H6O]+H+;91.0542:[C7H8-H]+;93.0695:[C7H8]+H+;95.0854:[C7H8+2H]+H+;107.0852:[C8H10]+H+;109.0649:[C7H8O]+H+;109.1026:[C8H10+2H]+H+;111.0799:[C7H8O+2H]+H+;117.0692:[C9H11-2H]+;119.0843:[C9H11]+;121.0645:[C8H9O]+;123.0789:[C8H9O+H]+H+;131.0853:[C10H12-H]+;133.0645:[C9H10O-H]+;133.1006:[C10H12]+H+;135.1162:[C10H12+2H]+H+;143.0854:[C11H13-2H]+;145.101:[C11H13]+;147.1178:[C11H13+H]+H+;157.1003:[C12H14-H]+;158.1044:[C12H14]+;159.1168:[C12H14]+H+;169.1017:[C13H15-2H]+;170.106:[C13H16-2H]+;171.1158:[C13H16-H]+;173.095:[C12H12O]+H+;173.1319:[C13H16]+H+;175.1111:[C12H14O]+H+;183.1159:[C14H17-2H]+;184.1204:[C10H14O3+H]+H+;185.0933:[C13H13O]+;185.1317:[C14H17]+;186.0949:[C13H15O-H]+;186.1357:[C14H17]+H+;196.1199:[C11H17O3-H]+;197.1327:[C15H18-H]+;198.134:[C11H17O3]+H+;199.1477:[C15H18]+H+;200.1497:[C15H18+H]+H+;205.1148:[C13H17O2]+;208.121:[C12H15O3]+H+;209.1317:[C16H19-2H]+;210.1361:[C12H17O3]+H+;211.1099:[C15H16O-H]+;211.1461:[C16H19]+;212.1502:[C16H19]+H+;213.1619:[C16H19+H]+H+;223.1253:[C13H18O3]+H+;224.1516:[C13H20O3]+;225.1233:[C16H18O-H]+;226.1648:[C13H20O3+H]+H+;227.1433:[C16H19O]+;228.1466:[C16H19O]+H+;232.1001:[C14H18O3-2H]+;236.1511:[C14H21O3-H]+;241.1589:[C17H20O]+H+;242.1618:[C17H20O+H]+H+;252.1833:[C15H22O3+H]+H+;253.1582:[C18H21O]+;254.1638:[C18H21O]+H+;262.1627:[C16H23O3-H]+;264.1824:[C16H23O3]+H+;292.2106:[C18H26O3+H]+H+;301.1877:[C19H25O3]+;309.1857:[C21H27O2-2H]+;317.2251:[C20H28O3]+H+;318.2272:[C20H28O3+H]+H+;354.2523:[C24H31O2+2H]+H+;389.2514:[C27H34O2-H]+;398.2545:[C25H33O4]+H+;408.22:[C26H33O4-H]+ UHFFFAOYSA HQQUWEPSOVTLND 871.514420322127 81.0691_56.9;83.0489_42.0;91.0542_82.9;93.0695_209.8;95.0854_159.8;107.0852_159.8;109.0649_47.0;109.1026_73.9;111.0799_56.9;117.0692_91.9;119.0843_83.9;121.0645_51.9;123.0789_57.9;131.0853_65.9;133.0645_52.9;133.1006_97.9;135.1162_169.8;143.0854_64.9;145.101_179.8;147.1178_99.9;157.1003_289.7;158.1044_139.9;159.1168_74.9;169.1017_179.8;170.106_99.9;171.1158_73.9;173.095_43.0;173.1319_68.9;175.1111_61.9;183.1159_189.8;184.1204_149.9;185.0933_56.9;185.1317_159.8;186.0949_44.0;186.1357_82.9;196.1199_50.0;197.1327_75.9;198.134_47.0;199.1477_119.9;200.1497_48.0;205.1148_95.9;208.121_65.9;209.1317_109.9;210.1361_129.9;211.1099_64.9;211.1461_72.9;212.1502_45.0;213.1619_48.0;223.1253_329.7;224.1516_53.9;225.1233_40.0;226.1648_60.9;227.1433_209.8;228.1466_139.9;232.1001_70.9;236.1511_109.9;241.1589_43.0;242.1618_42.0;252.1833_50.0;253.1582_56.9;254.1638_66.9;262.1627_49.0;264.1824_41.0;292.2106_65.9;301.1877_95.9;309.1857_56.9;317.2251_57.9;318.2272_109.9;354.2523_179.8;389.2514_58.9;398.2545_74.9;408.22_219.8 72 138 753 753_CNP0244278 0.9156345603056676 0.7599666628924832 InChI=1S/C27H36O4/c1-19(25-20(2)16-27(6,30)22(4)31-25)14-12-10-8-7-9-11-13-15-26(5)17-23(18-28)24(29)21(26)3/h7-17,21-22,25,28,30H,18H2,1-6H3 896.0;796.0;796.0;796.0;696.0;896.0;448.0;896.0;696.0;1144.0;1244.0;808.0;796.0;696.0;708.0;708.0;960.0;696.0;1044.0;1144.0;796.0;696.0;896.0;1256.0;1056.0;1056.0;1044.0;1244.0;1144.0;1044.0;708.0;1144.0;808.0;1408.0;1308.0;696.0;1308.0;696.0;1408.0;1256.0;1156.0;1056.0;1056.0;1044.0;1044.0;612.0;1508.0;696.0;1408.0;1308.0;1308.0;1404.0;708.0;1404.0;1504.0;808.0;908.0;1868.0;1768.0;1768.0;708.0;708.0;1404.0;696.0;796.0;1768.0;708.0;808.0;908.0;1156.0;1044.0;1320.0;1320.0;1420.0;960.0;720.0 2 81.0691:[C]=[C][C]=[C][C]=[C];83.0489:[C]([C])=[C][C]([C])[O];91.0542:[C](=[C])[C]=[C][C]=[C][C];93.0695:[C](=[C])[C]=[C][C]=[C][C];95.0854:[C](=[C])[C]=[C][C]=[C][C];107.0852:[C](=[C][C]=[C][C]=[C])[C]=[C];109.0649:[C]1([C])C([C]=[C][C]1[C])=O;109.1026:[C](=[C])[C]=[C][C]([C])[C][C];110.1062:[C](=[C])[C]=[C][C]([C])[C][C];111.0799:[C]([C])=[C]C([C])([C][C])[O];117.0692:[C](=[C][C]=[C])[C]=[C][C]=[C][C];119.0843:[C](=[C][C]=[C])[C]=[C][C]=[C][C];121.0645:[C]1([C])C(C(=[C][C]1[C])[C])=O;123.0789:C1([C])=[C][C]([C])[C]([C])O[C]1;131.0853:[C](=[C][C]=[C][C])[C]=[C][C]=[C][C];133.0645:[C](=[C])C1([C])[C]=[C]C([C]1[C])=O;133.1006:[C]=[C][C]=[C][C]=[C][C]([C])[C][C];135.1162:[C]=[C][C]=[C][C]=[C][C]([C])[C][C];143.0854:[C](=[C][C]=[C][C]=[C])[C]=[C][C]=[C][C];145.101:[C](=[C][C]=[C][C]=[C])[C]=[C][C]=[C][C];147.1178:[C](=[C][C]=[C][C]=[C])[C]=[C][C]=[C][C];155.0859:[C](=[C][C]=[C][C]=[C])[C]=[C][C]=C([C])[C];157.1003:[C](=[C][C]=[C][C]=[C])[C]=[C][C]=C([C])[C];158.1044:[C](=[C][C]=[C][C]=[C])[C]=[C][C]=C([C])[C];159.1168:[C](=[C][C]=[C][C]=[C][C]([C])[C][C])[C]=[C];169.1017:[C](=[C][C]=[C][C]=[C][C][C])[C]=[C][C]=[C][C];170.106:[C](=[C][C]=[C][C]=[C][C][C])[C]=[C][C]=[C][C];171.1158:[C](=[C][C]=[C][C]=[C][C][C])[C]=[C][C]=[C][C];173.095:[C](=[C])[C]=[C]C1([C])[C]=C([C])C([C]1[C])=O;173.1319:[C](=[C][C]=[C][C]=[C][C][C])[C]=[C][C]=[C][C];175.1111:[C](=[C])[C]=[C]C1([C])[C]=C([C])C([C]1[C])=O;183.1159:[C](=[C][C]=[C][C]=[C][C]([C])[C])[C]=[C][C]=[C][C];184.1204:[C](=[C][C]=[C][C]=[C][C]([C])[C])[C]=[C][C]=[C][C];185.0933:[C]=[C][C]=[C][C]=[C]C1([C])[C]=[C]C([C]1[C])=O;185.1317:[C](=[C][C]=[C][C]=[C][C]([C])[C])[C]=[C][C]=[C][C];186.0949:[C]=[C][C]=[C][C]=[C]C1([C])[C]=[C]C([C]1[C])=O;186.1357:[C](=[C][C]=[C][C]=[C][C]([C])[C])[C]=[C][C]=[C][C];195.115:[C](=[C][C]=[C][C]=[C])[C]=[C][C]=C([C])[C]C([C])=[C];196.1199:[C](=[C][C]=[C][C]=[C])[C]=[C][C]=C([C])[C]C([C])=[C];197.1327:[C](=[C][C]=[C][C]=[C])[C]=[C][C]=C([C])[C]C([C])=[C];198.134:[C](=[C][C]=[C][C]=[C])[C]=[C][C]=C([C])[C]C([C])=[C];199.1477:[C](=[C][C]=[C][C]=[C][C]([C])[C][C])[C]=[C][C]=[C][C];200.1497:[C](=[C][C]=[C][C]=[C][C]([C])[C][C])[C]=[C][C]=[C][C];205.1148:[C]([C])=[C][C]=[C]C1([C])[C]=C([C][O])C([C]1[C])=O;210.1361:[C](=[C][C]=[C][C]=[C]C([C])([C])[C][C])[C]=[C][C]=[C][C];211.1099:[C](=[C][C]=[C][C]=[C]C1([C])[C]=[C]C([C]1[C])=O)[C]=[C];211.1461:[C](=[C][C]=[C][C]=[C]C([C])([C])[C][C])[C]=[C][C]=[C][C];212.1502:[C](=[C][C]=[C][C]=[C]C([C])([C])[C][C])[C]=[C][C]=[C][C];213.1619:[C](=[C][C]=[C][C]=[C]C([C])([C])[C][C])[C]=[C][C]=[C][C];224.1516:[C](=[C][C]=[C][C]=[C][C][C])[C]=[C][C]=C([C])[C]C([C])=[C];225.1233:[C](=[C][C]=[C][C]=[C]C1([C])[C]=C([C])C([C]1[C])=O)[C]=[C];225.1641:[C](=[C][C]=[C][C]=[C][C][C])[C]=[C][C]=C([C])[C]C([C])=[C];226.1648:[C](=[C][C]=[C][C]=[C][C][C])[C]=[C][C]=C([C])[C]C([C])=[C];227.1433:[C](=[C][C]=[C][C]=[C]C1([C])[C]=C([C])C([C]1[C])=O)[C]=[C];228.1466:[C](=[C][C]=[C][C]=[C]C1([C])[C]=C([C])C([C]1[C])=O)[C]=[C];235.1481:[C](=[C][C]=[C][C]=[C][C]([C])[C])[C]=[C][C]=C([C])[C]C([C])=[C];236.1511:[C](=[C][C]=[C][C]=[C][C]([C])[C])[C]=[C][C]=C([C])[C]C([C])=[C];239.178:[C](=[C][C]=[C][C]=[C][C]([C])[C])[C]=[C][C]=C([C])[C]C([C])=[C];241.1589:[C](=[C][C]=[C])[C]=[C][C]=C([C])[C]1C([C])=[C][C]([C])[C]([C])O1;242.1618:[C](=[C][C]=[C])[C]=[C][C]=C([C])[C]1C([C])=[C][C]([C])[C]([C])O1;252.1833:[C](=[C][C]=[C][C]=[C][C]([C])[C][C])[C]=[C][C]=C([C])[C]C([C])=[C];253.1582:[C](=[C][C]=[C][C]=[C]C1([C])[C]=[C]C([C]1[C])=O)[C]=[C][C]=[C][C];254.1638:[C](=[C][C]=[C][C]=[C]C1([C])[C]=[C]C([C]1[C])=O)[C]=[C][C]=[C][C];264.1824:[C](=[C][C]=[C][C]=[C]C([C])([C])[C][C])[C]=[C][C]=C([C])[C]C([C])=[C];267.1726:[C](=[C][C]=[C][C]=[C])[C]=[C][C]=C([C])[C]1C([C])=[C][C]([C])[C]([C])O1;269.1906:[C](=[C][C]=[C][C]=[C])[C]=[C][C]=C([C])[C]1C([C])=[C][C]([C])[C]([C])O1;270.1874:[C](=[C][C]=[C][C]=[C])[C]=[C][C]=C([C])[C]1C([C])=[C][C]([C])[C]([C])O1;293.1891:[C](=[C][C]=[C][C]=[C][C][C])[C]=[C][C]=C([C])[C]1C([C])=[C][C]([C])[C]([C])O1;309.1857:[C](=[C][C]=[C][C]=[C]C1([C])[C]=[C]C([C]1[C])=O)[C]=[C][C]=C([C])[C]O[C][C];335.2361:[C](=[C][C]=[C][C]=[C]C([C])([C])[C][C])[C]=[C][C]=C([C])[C]1C([C])=[C][C]([C])[C]([C])O1;336.2382:[C](=[C][C]=[C][C]=[C]C([C])([C])[C][C])[C]=[C][C]=C([C])[C]1C([C])=[C][C]([C])[C]([C])O1;337.2429:[C](=[C][C]=[C][C]=[C]C([C])([C])[C][C])[C]=[C][C]=C([C])[C]1C([C])=[C][C]([C])[C]([C])O1;354.2523:[C](=[C][C]=[C][C]=[C]C([C])([C])[C][C])[C]=[C][C]=C([C])[C]1C([C])=[C]C([C])([C]([C])O1)[O];389.2514:[C](=[C][C]=[C][C]=[C]C1([C])[C]=C([C])C([C]1[C])=O)[C]=[C][C]=C([C])[C]2C([C])=[C][C]([C])[C]([C])O2;398.2545:[C](=[C][C]=[C][C]=[C][C]([C])[C]=C([C][O])[C]=O)[C]=[C][C]=C([C])[C]1C([C])=[C]C([C])([C]([C])O1)[O];408.22:[C](=[C][C]=[C][C]=[C]C1([C])[C]=C([C][O])C([C]1[C])=O)[C]=[C][C]=[C][C]2C([C])=[C]C([C])([C]([C])O2)[O] 424.261359632 CNP0135176 C27H36O4 81.0691:[C6H6+2H]+H+;83.0489:[C5H8O-H]+;91.0542:[C7H8-H]+;93.0695:[C7H8]+H+;95.0854:[C7H8+2H]+H+;107.0852:[C8H8+2H]+H+;109.0649:[C7H8O]+H+;109.1026:[C8H11+H]+H+;110.1062:[C8H11+2H]+H+;111.0799:[C7H12O-H]+;117.0692:[C9H10-H]+;119.0843:[C9H10]+H+;121.0645:[C8H9O]+;123.0789:[C8H11O]+;131.0853:[C10H11]+;133.0645:[C9H9O]+;133.1006:[C10H13]+;135.1162:[C10H13+H]+H+;143.0854:[C11H12-H]+;145.101:[C11H12]+H+;147.1178:[C11H12+2H]+H+;155.0859:[C12H13-2H]+;157.1003:[C12H13]+;158.1044:[C12H13]+H+;159.1168:[C12H15]+;169.1017:[C13H15-2H]+;170.106:[C13H15-H]+;171.1158:[C13H15]+;173.095:[C12H13O]+;173.1319:[C13H15+H]+H+;175.1111:[C12H13O+H]+H+;183.1159:[C14H16-H]+;184.1204:[C14H16]+;185.0933:[C13H13O]+;185.1317:[C14H16]+H+;186.0949:[C13H13O]+H+;186.1357:[C14H16+H]+H+;195.115:[C15H17-2H]+;196.1199:[C15H17-H]+;197.1327:[C15H17]+;198.134:[C15H17]+H+;199.1477:[C15H19]+;200.1497:[C15H19]+H+;205.1148:[C13H16O2]+H+;210.1361:[C16H20-2H]+;211.1099:[C15H15O]+;211.1461:[C16H20-H]+;212.1502:[C16H20]+;213.1619:[C16H20]+H+;224.1516:[C17H20]+;225.1233:[C16H17O]+;225.1641:[C17H20]+H+;226.1648:[C17H20+H]+H+;227.1433:[C16H17O+H]+H+;228.1466:[C16H17O+2H]+H+;235.1481:[C18H21-2H]+;236.1511:[C18H21-H]+;239.178:[C18H21+H]+H+;241.1589:[C17H21O]+;242.1618:[C17H21O]+H+;252.1833:[C19H24]+;253.1582:[C18H20O]+H+;254.1638:[C18H20O+H]+H+;264.1824:[C20H25-H]+;267.1726:[C19H23O]+;269.1906:[C19H23O+H]+H+;270.1874:[C19H23O+2H]+H+;293.1891:[C21H26O-H]+;309.1857:[C21H25O2]+;335.2361:[C24H31O]+;336.2382:[C24H31O]+H+;337.2429:[C24H31O+H]+H+;354.2523:[C24H33O2]+H+;389.2514:[C27H32O2]+H+;398.2545:[C25H32O4+H]+H+;408.22:[C26H33O4-H]+ UHFFFAOYSA YPELKNYMLKTHOB 860.8342749327645 81.0691_56.9;83.0489_42.0;91.0542_82.9;93.0695_209.8;95.0854_159.8;107.0852_159.8;109.0649_47.0;109.1026_73.9;110.1062_50.0;111.0799_56.9;117.0692_91.9;119.0843_83.9;121.0645_51.9;123.0789_57.9;131.0853_65.9;133.0645_52.9;133.1006_97.9;135.1162_169.8;143.0854_64.9;145.101_179.8;147.1178_99.9;155.0859_71.9;157.1003_289.7;158.1044_139.9;159.1168_74.9;169.1017_179.8;170.106_99.9;171.1158_73.9;173.095_43.0;173.1319_68.9;175.1111_61.9;183.1159_189.8;184.1204_149.9;185.0933_56.9;185.1317_159.8;186.0949_44.0;186.1357_82.9;195.115_64.9;196.1199_50.0;197.1327_75.9;198.134_47.0;199.1477_119.9;200.1497_48.0;205.1148_95.9;210.1361_129.9;211.1099_64.9;211.1461_72.9;212.1502_45.0;213.1619_48.0;224.1516_53.9;225.1233_40.0;225.1641_209.8;226.1648_60.9;227.1433_209.8;228.1466_139.9;235.1481_79.9;236.1511_109.9;239.178_64.9;241.1589_43.0;242.1618_42.0;252.1833_50.0;253.1582_56.9;254.1638_66.9;264.1824_41.0;267.1726_42.0;269.1906_43.0;270.1874_50.9;293.1891_43.0;309.1857_56.9;335.2361_289.7;336.2382_549.5;337.2429_67.9;354.2523_179.8;389.2514_58.9;398.2545_74.9;408.22_219.8 76 138 753 753_CNP0135176 0.8753560050029147 0.7195203304422426 InChI=1S/C27H36O4/c1-19(2)9-6-12-22(26(29)30)13-7-10-20(3)11-8-15-27(5)16-14-23-18-24(28)17-21(4)25(23)31-27/h9,11,13-14,16-18,28H,6-8,10,12,15H2,1-5H3,(H,29,30) 796.0;1056.0;1268.0;696.0;1060.0;796.0;448.0;696.0;1256.0;796.0;896.0;1056.0;1268.0;896.0;1072.0;972.0;708.0;896.0;696.0;1256.0;808.0;896.0;1168.0;708.0;708.0;448.0;1156.0;1056.0;1256.0;1056.0;1056.0;708.0;1256.0;808.0;908.0;1056.0;808.0;908.0;1256.0;708.0;708.0;1156.0;1056.0;972.0;1172.0;1256.0;708.0;808.0;1256.0;696.0;808.0;708.0;1672.0;1572.0;1572.0;1772.0;1144.0;1672.0;720.0 2 81.0691:[C]([C][C])=C([C])[C];83.0489:[C](=[C])C([C])([C])[O];91.0542:c1([C])[c][c][c][c][c]1;93.0695:[C]([C][C][C])=C([C])[C];95.0854:[C]([C])C([C])=[C][C][C];107.0852:[C]([C][C][C]=[C])=C([C])[C];109.0649:[C]([C][C][C]([C])[O])=[C][C];109.1026:[C]([C][C][C]=[C])=C([C])[C];110.1062:[C]([C][C][C]=[C])=C([C])[C];111.0799:[C]([C][C][C]([C])[O])=[C][C];117.0692:[C]=[C]c1[c][c][c]c([C])[c]1;119.0843:[C]([C][C][C]=[C][C])=C([C])[C];121.0645:c1([C])[c]c([c]c([C])[c]1)[O];123.0789:[C]([C][C][C][C]=O)=C([C])[C];133.0645:[C]=[C]c1[c]c([c]c([C])[c]1)[O];133.1006:[C]([C][C][C]=[C][C][C])=C([C])[C];135.1162:[C]([C][C][C]=[C][C][C])=C([C])[C];147.1178:[C]([C])C([C])=[C][C][C][C]([C])[C]=[C];173.095:[C]1=[C]c2[c][c][c]c([C])c2OC1([C])[C];173.1319:[C]([C][C][C]=[C][C][C]C([C])=[C])=C([C])[C];175.1111:[C](=[C]c1[c]c([c]c([C])[c]1)[O])[C]([C])[C];185.0933:[C]([C])C1([C])[C]=[C]c2[c][c][c]c([C])c2O1;186.0949:[C]([C])C1([C])[C]=[C]c2[c][c][c]c([C])c2O1;205.1148:[C]([C])C1([C])[C]=[C]c2[c]c([c]c([C])c2O1)[O];208.121:[C]([C][C]=[C]C(=O)[O])C([C])=[C][C][C][C]([C])[O];210.1361:[C]([C][C]=[C]C(=O)[O])C([C])=[C][C][C][C]([C])[O];212.1502:[C]([C][C]=[C]C(=O)[O])C([C])=[C][C][C][C]([C])[O];223.1253:[C]([C][C]=C([C])C(=O)[O])C([C])=[C][C][C][C]([C])[O];224.1516:[C]([C][C]=C([C])C(=O)[O])C([C])=[C][C][C][C]([C])[O];225.1233:[C]([C][C]C1([C])[C]=[C]c2[c][c][c]c([C])c2O1)=[C][C];226.1648:[C]([C][C]=C([C])C(=O)[O])C([C])=[C][C][C][C]([C])[O];227.1433:[C]([C][C]C1([C])[C]=[C]c2[c][c][c]c([C])c2O1)=[C][C];228.1466:[C]([C][C]C1([C])[C]=[C]c2[c][c][c]c([C])c2O1)=[C][C];236.1511:[C]([C][C]=[C]C(=O)[O])C([C])=[C][C][C]C([C])([C]=[C])[O];241.1589:[C]([C][C]C1([C])[C]=[C]c2[c][c][c]c([C])c2O1)=C([C])[C];242.1618:[C]([C][C]C1([C])[C]=[C]c2[c][c][c]c([C])c2O1)=C([C])[C];252.1833:[C]([C][C]=C([C])C(=O)[O])C([C])=[C][C][C]C([C])([C]=[C])[O];253.1582:[C]([C])C([C])=[C][C][C]C1([C])[C]=[C]c2[c][c][c]c([C])c2O1;254.1638:[C]([C])C([C])=[C][C][C]C1([C])[C]=[C]c2[c][c][c]c([C])c2O1;262.1627:[C]([C][C]=C([C][C])C(=O)[O])C([C])=[C][C][C]C([C])([C]=[C])[O];264.1824:[C]([C][C]=C([C][C])C(=O)[O])C([C])=[C][C][C]C([C])([C]=[C])[O];267.1726:[C]([C][C])C([C])=[C][C][C]C1([C])[C]=[C]c2[c][c][c]c([C])c2O1;269.1906:[C]([C][C])C([C])=[C][C][C]C1([C])[C]=[C]c2[c][c][c]c([C])c2O1;270.1874:[C]([C][C][C]=[C][C][C]C([C])=[C][C][C]C([C])([C]=[C])[O])=C([C])[C];292.2106:[C]([C][C]C(=[C][C][C]C([C])=[C][C][C][C]([C])[O])C(=O)[O])=C([C])[C];294.2272:[C]([C][C]C(=[C][C][C]C([C])=[C][C][C][C]([C])[O])C(=O)[O])=C([C])[C];301.1877:[C]([C][C]C(=[C][C][C]C([C])=[C][C][C]C([C])([C]=[C])[O])C(=O)[O])=[C][C];309.1857:[C]([C][C]=[C][C])C([C])=[C][C][C]C1([C])[C]=[C]c2[c]c([c]c([C])c2O1)[O];317.2251:[C]([C][C]C(=[C][C][C]C([C])=[C][C][C]C([C])([C]=[C])[O])C(=O)[O])=C([C])[C];318.2272:[C]([C][C]C(=[C][C][C]C([C])=[C][C][C]C([C])([C]=[C])[O])C(=O)[O])=C([C])[C];335.2361:[C]([C][C][C]=[C][C][C]C([C])=[C][C][C]C1([C])[C]=[C]c([c])c([c][C])O1)=C([C])[C];336.2382:[C]([C][C][C]=[C][C][C]C([C])=[C][C][C]C1([C])[C]=[C]c([c])c([c][C])O1)=C([C])[C];337.2429:[C]([C][C][C]=[C][C][C]C([C])=[C][C][C]C1([C])[C]=[C]c([c])c([c][C])O1)=C([C])[C];352.2625:[C]([C][C][C]=[C][C][C]C([C])=[C][C][C]C1([C])[C]=[C]c([c])c(c([C])[c])O1)=C([C])[C];354.2523:[C]([C][C][C]=[C][C][C]C([C])=[C][C][C][C]([C])Oc1c([C])[c]c([c][c]1)[O])=C([C])[C];372.2585:[C]([C][C]C(=[C][C][C]C([C])=[C][C][C]C([C])([C]=[C])O[c]c([C])[c])C(=O)[O])=C([C])[C];389.2514:[C]([C][C]C(=[C][C][C]C([C])=[C][C][C]C1([C])[C]=[C]c2[c][c][c]c([C])c2O1)[C]=O)=C([C])[C];398.2545:[C]([C][C]C(=[C][C][C]C([C])=[C][C][C][C]([C])Oc1c([C])[c]c([c][c]1)[O])C(=O)[O])=C([C])[C];408.22:[C]([C][C]C(=[C][C][C]C([C])=[C][C][C]C1([C])[C]=[C]c2[c]c([c]c([C])c2O1)[O])C(=O)[O])=[C][C] 424.261359632 CNP0177974 C27H36O4 81.0691:[C6H10-H]+;83.0489:[C5H7O]+;91.0542:[C7H4+2H]+H+;93.0695:[C7H10-H]+;95.0854:[C7H12-H]+;107.0852:[C8H11]+;109.0649:[C7H11O-2H]+;109.1026:[C8H11+H]+H+;110.1062:[C8H11+2H]+H+;111.0799:[C7H11O]+;117.0692:[C9H6+2H]+H+;119.0843:[C9H13-2H]+;121.0645:[C8H7O+H]+H+;123.0789:[C8H10O]+H+;133.0645:[C9H8O]+H+;133.1006:[C10H15-2H]+;135.1162:[C10H15]+;147.1178:[C11H17-2H]+;173.095:[C12H11O+H]+H+;173.1319:[C13H19-2H]+;175.1111:[C12H13O+H]+H+;185.0933:[C13H13O]+;186.0949:[C13H13O]+H+;205.1148:[C13H15O2+H]+H+;208.121:[C12H17O3-H]+;210.1361:[C12H17O3]+H+;212.1502:[C12H17O3+2H]+H+;223.1253:[C13H19O3]+;224.1516:[C13H19O3]+H+;225.1233:[C16H17O]+;226.1648:[C13H19O3+2H]+H+;227.1433:[C16H17O+H]+H+;228.1466:[C16H17O+2H]+H+;236.1511:[C14H19O3]+H+;241.1589:[C17H19O+H]+H+;242.1618:[C17H19O+2H]+H+;252.1833:[C15H21O3+2H]+H+;253.1582:[C18H21O]+;254.1638:[C18H21O]+H+;262.1627:[C16H23O3-H]+;264.1824:[C16H23O3]+H+;267.1726:[C19H22O]+H+;269.1906:[C19H22O+2H]+H+;270.1874:[C19H28O-2H]+;292.2106:[C18H28O3]+;294.2272:[C18H28O3+H]+H+;301.1877:[C19H27O3-2H]+;309.1857:[C21H25O2]+;317.2251:[C20H30O3-H]+;318.2272:[C20H30O3]+;335.2361:[C24H32O-H]+;336.2382:[C24H32O]+;337.2429:[C24H32O]+H+;352.2625:[C25H33O+2H]+H+;354.2523:[C24H32O2+H]+H+;372.2585:[C24H34O3+H]+H+;389.2514:[C27H32O2]+H+;398.2545:[C25H34O4]+;408.22:[C26H33O4-H]+ UHFFFAOYSA QKXAGRZCXAYBQX 815.0196478332358 81.0691_56.9;83.0489_42.0;91.0542_82.9;93.0695_209.8;95.0854_159.8;107.0852_159.8;109.0649_47.0;109.1026_73.9;110.1062_50.0;111.0799_56.9;117.0692_91.9;119.0843_83.9;121.0645_51.9;123.0789_57.9;133.0645_52.9;133.1006_97.9;135.1162_169.8;147.1178_99.9;173.095_43.0;173.1319_68.9;175.1111_61.9;185.0933_56.9;186.0949_44.0;205.1148_95.9;208.121_65.9;210.1361_129.9;212.1502_45.0;223.1253_329.7;224.1516_53.9;225.1233_40.0;226.1648_60.9;227.1433_209.8;228.1466_139.9;236.1511_109.9;241.1589_43.0;242.1618_42.0;252.1833_50.0;253.1582_56.9;254.1638_66.9;262.1627_49.0;264.1824_41.0;267.1726_42.0;269.1906_43.0;270.1874_50.9;292.2106_65.9;294.2272_54.9;301.1877_95.9;309.1857_56.9;317.2251_57.9;318.2272_109.9;335.2361_289.7;336.2382_549.5;337.2429_67.9;352.2625_90.9;354.2523_179.8;372.2585_54.9;389.2514_58.9;398.2545_74.9;408.22_219.8 59 138 753 753_CNP0177974 0.837603372266738 0.6756571756188735 InChI=1S/C27H36O4/c1-24-15-18-9-11-26(10-8-16(14-26)12-17-6-4-5-7-19(17)28)25(24,2)22(18)23-20(29)13-21(31-3)27(23,24)30/h4-7,13,16,18,21-23,28-30H,8-12,14-15H2,1-3H3 1044.0;1324.0;808.0;796.0;1244.0;1044.0;448.0;1244.0;448.0;1044.0;1044.0;1920.0;1056.0;1256.0;696.0;1920.0;1056.0;796.0;1256.0;2020.0;1156.0;1056.0;1256.0;1156.0;1056.0;1156.0;1256.0;1156.0;1056.0;1056.0;796.0;1256.0;696.0;1156.0;1056.0;1056.0;1592.0;1156.0;1392.0;1492.0;1056.0;1044.0;1244.0;1492.0;2120.0;696.0;796.0;2120.0;1492.0;1392.0;696.0;2120.0;1492.0;1392.0;796.0;1756.0;696.0;796.0;1492.0;1392.0;1392.0;796.0;1856.0;796.0;1492.0;348.0;348.0;1784.0;2120.0;720.0 2 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424.261359632 CNP0103555 C27H36O4 81.0691:[C6H9]+;83.0489:[C5H5O+H]+H+;91.0542:[C7H5+H]+H+;93.0695:[C7H11-2H]+;95.0854:[C7H11]+;107.0852:[C8H13-2H]+;109.0649:[C7H7O+H]+H+;109.1026:[C8H13]+;110.1062:[C8H13]+H+;111.0799:[C7H10O]+H+;117.0692:[C9H8]+H+;119.0843:[C9H8+2H]+H+;121.0645:[C8H8O]+H+;123.0789:[C8H10O]+H+;131.0853:[C10H10]+H+;133.0645:[C9H10O-H]+;133.1006:[C10H10+2H]+H+;135.1162:[C10H13+H]+H+;143.0854:[C11H12-H]+;145.101:[C11H12]+H+;147.1178:[C11H12+2H]+H+;155.0859:[C12H12-H]+;157.1003:[C12H12]+H+;158.1044:[C12H12+H]+H+;159.1168:[C12H12+2H]+H+;169.1017:[C13H14-H]+;170.106:[C13H14]+;171.1158:[C13H14]+H+;173.095:[C12H14O-H]+;173.1319:[C13H14+2H]+H+;175.1111:[C12H14O]+H+;183.1159:[C14H16-H]+;184.1204:[C14H16]+;185.1317:[C14H16]+H+;186.0949:[C13H16O-2H]+;186.1357:[C14H16+H]+H+;196.1199:[C11H16O3]+;198.134:[C11H16O3+H]+H+;205.1148:[C13H16O2]+H+;208.121:[C12H15O3]+H+;210.1361:[C12H15O3+2H]+H+;212.1502:[C12H18O3+H]+H+;213.1619:[C16H23-2H]+;223.1253:[C13H18O3]+H+;224.1516:[C13H18O3+H]+H+;226.1648:[C17H24-2H]+;227.1433:[C16H20O-H]+;228.1466:[C16H20O]+;236.1511:[C14H20O3]+;239.178:[C18H25-2H]+;241.1589:[C17H22O-H]+;242.1618:[C17H22O]+;252.1833:[C15H22O3+H]+H+;254.1638:[C18H23O-H]+;262.1627:[C16H22O3]+;264.1824:[C16H22O3+H]+H+;267.1726:[C19H24O-H]+;269.1906:[C19H24O]+H+;270.1874:[C19H26O]+;292.2106:[C18H26O3+H]+H+;294.2272:[C18H27O3+2H]+H+;301.1877:[C19H26O3-H]+;309.1857:[C21H26O2-H]+;317.2251:[C20H29O3]+;318.2272:[C20H29O3]+H+;354.2523:[C24H31O2+2H]+H+;372.2585:[C24H33O3+2H]+H+;389.2514:[C27H32O2]+H+;398.2545:[C25H32O4+H]+H+;408.22:[C26H33O4-H]+ UHFFFAOYSA OSEOLKFRLIPYMG 765.3346959500496 81.0691_56.9;83.0489_42.0;91.0542_82.9;93.0695_209.8;95.0854_159.8;107.0852_159.8;109.0649_47.0;109.1026_73.9;110.1062_50.0;111.0799_56.9;117.0692_91.9;119.0843_83.9;121.0645_51.9;123.0789_57.9;131.0853_65.9;133.0645_52.9;133.1006_97.9;135.1162_169.8;143.0854_64.9;145.101_179.8;147.1178_99.9;155.0859_71.9;157.1003_289.7;158.1044_139.9;159.1168_74.9;169.1017_179.8;170.106_99.9;171.1158_73.9;173.095_43.0;173.1319_68.9;175.1111_61.9;183.1159_189.8;184.1204_149.9;185.1317_159.8;186.0949_44.0;186.1357_82.9;196.1199_50.0;198.134_47.0;205.1148_95.9;208.121_65.9;210.1361_129.9;212.1502_45.0;213.1619_48.0;223.1253_329.7;224.1516_53.9;226.1648_60.9;227.1433_209.8;228.1466_139.9;236.1511_109.9;239.178_64.9;241.1589_43.0;242.1618_42.0;252.1833_50.0;254.1638_66.9;262.1627_49.0;264.1824_41.0;267.1726_42.0;269.1906_43.0;270.1874_50.9;292.2106_65.9;294.2272_54.9;301.1877_95.9;309.1857_56.9;317.2251_57.9;318.2272_109.9;354.2523_179.8;372.2585_54.9;389.2514_58.9;398.2545_74.9;408.22_219.8 70 138 753 753_CNP0103555 0.8432989620974984 0.6636932874489093 InChI=1S/C27H36O4/c1-19(11-7-13-21(3)26(29)30)9-6-10-20(2)12-8-15-27(5)16-14-23-18-24(28)17-22(4)25(23)31-27/h9,12-14,16-18,28H,6-8,10-11,15H2,1-5H3,(H,29,30) 796.0;808.0;1268.0;696.0;1060.0;796.0;448.0;696.0;1256.0;696.0;796.0;1056.0;1268.0;896.0;1072.0;972.0;708.0;896.0;696.0;1160.0;808.0;896.0;1168.0;708.0;708.0;448.0;708.0;808.0;908.0;808.0;908.0;708.0;708.0;972.0;1172.0;1256.0;708.0;708.0;808.0;1256.0;796.0;808.0;708.0;972.0;1072.0;1172.0;1772.0;712.0;1672.0;720.0 2 81.0691:[C]([C])C([C])=[C][C];83.0489:[C]([C])=C([C])[C]=O;91.0542:c1([C])[c][c][c][c][c]1;93.0695:[C]([C][C]=[C][C])[C][C];95.0854:[C]([C])C([C])=[C][C][C];107.0852:[C]([C][C]=[C][C])C([C])=[C];109.0649:[C]([C][C][C]([C])[O])=[C][C];109.1026:[C]([C][C]C([C])=[C])=[C][C];110.1062:[C]([C][C]C([C])=[C])=[C][C];111.0799:[C]([C][C][C]([C])[O])=[C][C];117.0692:[C]=[C]c1[c][c][c]c([C])[c]1;119.0843:[C]([C])=C([C])[C][C][C]=[C][C];121.0645:c1([C])[c]c([c]c([C])[c]1)[O];123.0789:[C]([C][C]=C([C])[C]=O)[C][C];133.0645:[C]=[C]c1[c]c([c]c([C])[c]1)[O];133.1006:[C]([C][C])=C([C])[C][C][C]=[C][C];135.1162:[C]([C][C])=C([C])[C][C][C]=[C][C];147.1178:[C]([C][C]C([C])=[C])=C([C])[C][C][C];173.095:[C]1=[C]c2[c][c][c]c([C])c2OC1([C])[C];173.1319:[C]([C][C]C([C])=[C])=C([C])[C][C][C]=[C][C];175.1111:[C](=[C]c1[c]c([c]c([C])[c]1)[O])[C]([C])[C];185.0933:[C]([C])C1([C])[C]=[C]c2[c][c][c]c([C])c2O1;186.0949:[C]([C])C1([C])[C]=[C]c2[c][c][c]c([C])c2O1;205.1148:[C]([C])C1([C])[C]=[C]c2[c]c([c]c([C])c2O1)[O];225.1233:[C]([C][C]C1([C])[C]=[C]c2[c][c][c]c([C])c2O1)=[C][C];227.1433:[C]([C][C]C1([C])[C]=[C]c2[c][c][c]c([C])c2O1)=[C][C];228.1466:[C]([C][C]C1([C])[C]=[C]c2[c][c][c]c([C])c2O1)=[C][C];241.1589:[C]([C][C]C1([C])[C]=[C]c2[c][c][c]c([C])c2O1)=C([C])[C];242.1618:[C]([C][C]C1([C])[C]=[C]c2[c][c][c]c([C])c2O1)=C([C])[C];253.1582:[C]([C])C([C])=[C][C][C]C1([C])[C]=[C]c2[c][c][c]c([C])c2O1;254.1638:[C]([C])C([C])=[C][C][C]C1([C])[C]=[C]c2[c][c][c]c([C])c2O1;267.1726:[C][C][C]C([C])=[C][C][C]C1([C])[C]=[C]c2[c][c][c]c([C])c2O1;269.1906:[C][C][C]C([C])=[C][C][C]C1([C])[C]=[C]c2[c][c][c]c([C])c2O1;270.1874:[C]([C][C]C([C])=[C][C][C]C([C])([C]=[C])[O])=C([C])[C][C][C]=[C][C];292.2106:[C]([C][C]C([C])=[C][C][C][C]([C])[O])=C([C])[C][C][C]=C([C])C(=O)[O];293.1891:[C]([C][C]C([C])=[C][C][C]C1([C])[C]=[C]c2[c][c][c]c([C])c2O1)=[C][C];294.2272:[C]([C][C]C([C])=[C][C][C][C]([C])[O])=C([C])[C][C][C]=C([C])C(=O)[O];301.1877:[C]([C][C]C([C])=[C][C][C]C([C])([C]=[C])[O])=[C][C][C][C]=C([C])C(=O)[O];309.1857:[C]([C][C]C([C])=[C][C][C]C1([C])[C]=[C]c2[c]c([c]c([C])c2O1)[O])=[C][C];317.2251:[C]([C][C]C([C])=[C][C][C]C([C])([C]=[C])[O])=C([C])[C][C][C]=C([C])C(=O)[O];318.2272:[C]([C][C]C([C])=[C][C][C]C([C])([C]=[C])[O])=C([C])[C][C][C]=C([C])C(=O)[O];335.2361:[C]([C][C]C([C])=[C][C][C]C1([C])[C]=[C]c2[c][c][c]c([C])c2O1)=C([C])[C][C][C];336.2382:[C]([C][C]C([C])=[C][C][C]C1([C])[C]=[C]c2[c][c][c]c([C])c2O1)=C([C])[C][C][C];337.2429:[C]([C][C]C([C])=[C][C][C]C1([C])[C]=[C]c2[c][c][c]c([C])c2O1)=C([C])[C][C][C];352.2625:[C]([C][C]C([C])=[C][C][C]C1([C])[C]=[C]c([c])c(c([C])[c])O1)=C([C])[C][C][C]=[C][C];354.2523:[C]([C][C]C([C])=[C][C][C]C1([C])[C]=[C]c2[c]c([c]c([C])c2O1)[O])=C([C])[C][C][C];372.2585:[C]([C][C]C([C])=[C][C][C]C([C])([C]=[C])O[c]c([C])[c])=C([C])[C][C][C]=C([C])C(=O)[O];389.2514:[C]([C][C]C([C])=[C][C][C]C1([C])[C]=[C]c2[c][c][c]c([C])c2O1)=C([C])[C][C][C]=C([C])[C]=O;398.2545:[C]([C][C]C([C])=[C][C][C][C]([C])Oc1c([C])[c]c([c][c]1)[O])=C([C])[C][C][C]=C([C])C(=O)[O];408.22:[C]([C][C]C([C])=[C][C][C]C1([C])[C]=[C]c2[c]c([c]c([C])c2O1)[O])=[C][C][C][C]=C([C])C(=O)[O] 424.261359632 CNP0427406 C27H36O4 81.0691:[C6H10-H]+;83.0489:[C5H5O+H]+H+;91.0542:[C7H4+2H]+H+;93.0695:[C7H10-H]+;95.0854:[C7H12-H]+;107.0852:[C8H11]+;109.0649:[C7H11O-2H]+;109.1026:[C8H12]+H+;110.1062:[C8H12+H]+H+;111.0799:[C7H11O]+;117.0692:[C9H6+2H]+H+;119.0843:[C9H13-2H]+;121.0645:[C8H7O+H]+H+;123.0789:[C8H10O]+H+;133.0645:[C9H8O]+H+;133.1006:[C10H15-2H]+;135.1162:[C10H15]+;147.1178:[C11H17-2H]+;173.095:[C12H11O+H]+H+;173.1319:[C13H19-2H]+;175.1111:[C12H13O+H]+H+;185.0933:[C13H13O]+;186.0949:[C13H13O]+H+;205.1148:[C13H15O2+H]+H+;225.1233:[C16H17O]+;227.1433:[C16H17O+H]+H+;228.1466:[C16H17O+2H]+H+;241.1589:[C17H19O+H]+H+;242.1618:[C17H19O+2H]+H+;253.1582:[C18H21O]+;254.1638:[C18H21O]+H+;267.1726:[C19H22O]+H+;269.1906:[C19H22O+2H]+H+;270.1874:[C19H28O-2H]+;292.2106:[C18H28O3]+;293.1891:[C21H25O]+;294.2272:[C18H28O3+H]+H+;301.1877:[C19H27O3-2H]+;309.1857:[C21H26O2-H]+;317.2251:[C20H30O3-H]+;318.2272:[C20H30O3]+;335.2361:[C24H30O]+H+;336.2382:[C24H30O+H]+H+;337.2429:[C24H30O+2H]+H+;352.2625:[C25H33O+2H]+H+;354.2523:[C24H32O2+H]+H+;372.2585:[C24H34O3+H]+H+;389.2514:[C27H32O2]+H+;398.2545:[C25H34O4]+;408.22:[C26H33O4-H]+ UHFFFAOYSA BDTFDPRRJCCONP 751.7828844021991 81.0691_56.9;83.0489_42.0;91.0542_82.9;93.0695_209.8;95.0854_159.8;107.0852_159.8;109.0649_47.0;109.1026_73.9;110.1062_50.0;111.0799_56.9;117.0692_91.9;119.0843_83.9;121.0645_51.9;123.0789_57.9;133.0645_52.9;133.1006_97.9;135.1162_169.8;147.1178_99.9;173.095_43.0;173.1319_68.9;175.1111_61.9;185.0933_56.9;186.0949_44.0;205.1148_95.9;225.1233_40.0;227.1433_209.8;228.1466_139.9;241.1589_43.0;242.1618_42.0;253.1582_56.9;254.1638_66.9;267.1726_42.0;269.1906_43.0;270.1874_50.9;292.2106_65.9;293.1891_43.0;294.2272_54.9;301.1877_95.9;309.1857_56.9;317.2251_57.9;318.2272_109.9;335.2361_289.7;336.2382_549.5;337.2429_67.9;352.2625_90.9;354.2523_179.8;372.2585_54.9;389.2514_58.9;398.2545_74.9;408.22_219.8 50 138 753 753_CNP0427406 0.8053442182663917 0.6572445414514033 InChI=1S/C27H36O4/c1-24-18-9-11-26(10-8-16(15-26)12-17-6-4-5-7-20(17)28)25(24,2)19(13-18)23-21(29)14-22(31-3)27(23,24)30/h4-7,14,16,18-19,22-23,28-30H,8-13,15H2,1-3H3 1044.0;1324.0;808.0;796.0;1244.0;1044.0;448.0;1244.0;448.0;1044.0;1044.0;1920.0;1056.0;1256.0;696.0;1920.0;1056.0;796.0;1256.0;2020.0;1156.0;1056.0;1256.0;1156.0;1056.0;1156.0;1256.0;1156.0;1056.0;1056.0;796.0;1256.0;696.0;1156.0;1056.0;1056.0;1592.0;1156.0;1392.0;1492.0;1056.0;1044.0;1244.0;1492.0;2120.0;696.0;796.0;2120.0;1492.0;1392.0;696.0;2120.0;1492.0;1392.0;796.0;696.0;796.0;1656.0;1656.0;796.0;1856.0;796.0;1784.0;348.0;348.0;1784.0;2120.0;720.0 2 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424.261359632 CNP0227355 C27H36O4 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424.257336872 CNP0280569 C22H36N2O6 81.0691:[C6H6+2H]+H+;83.0489:[C5H9O-2H]+;91.0542:[C7H5+H]+H+;100.0753:[C5H10NO]+;101.0802:[C5H11NO]+;109.0649:[C7H7O+H]+H+;111.0799:[C7H8O+2H]+H+;117.0692:[C5H11NO2]+;119.0843:[C5H11NO2+H]+H+;121.0645:[C8H9O]+;123.0789:[C8H9O+H]+H+;131.0853:[C6H14NO2-H]+;133.0645:[C5H8NO3+2H]+H+;133.1006:[C6H14NO2]+H+;143.0854:[C7H15NO2-2H]+;145.101:[C7H16NO2-H]+;147.1178:[C7H16NO2]+H+;155.0859:[C8H15NO2-2H]+;157.1003:[C8H15NO2]+;158.1044:[C8H13O3]+H+;159.1168:[C8H18NO2-H]+;169.1017:[C9H17NO2-2H]+;170.106:[C9H17NO2-H]+;171.1158:[C9H17NO2]+;173.095:[C8H13NO3+H]+H+;173.1319:[C9H19NO2]+;175.1111:[C8H16NO3]+H+;183.1159:[C10H19NO2-2H]+;185.0933:[C9H15NO3]+;185.1317:[C10H19NO2]+;194.1089:[C11H14NO2+H]+H+;195.115:[C11H14NO2+2H]+H+;197.1327:[C11H20NO2-H]+;199.1477:[C11H20NO2]+H+;205.1148:[C12H13NO2+H]+H+;210.1361:[C12H22NO2-2H]+;211.1099:[C11H16NO3]+H+;211.1461:[C12H22NO2-H]+;213.1619:[C12H22NO2]+H+;223.1253:[C12H15NO3+H]+H+;225.1233:[C12H17NO3+H]+H+;227.1433:[C12H22NO3-H]+;228.1466:[C12H22NO3]+;232.1001:[C13H14NO3]+;241.1589:[C13H24NO3-H]+;242.1618:[C13H24NO3]+;250.11:[C13H15NO4]+H+;261.1637:[C12H23NO5]+;262.1627:[C12H23NO5]+H+;264.1824:[C12H23NO5+2H]+H+;271.1889:[C14H24NO4]+H+;292.2106:[C13H25N2O5+2H]+H+;301.1877:[C14H26N2O5-H]+;309.1857:[C16H22N2O4+2H]+H+;318.2272:[C15H29N2O5]+H+;354.2523:[C19H32N2O4+H]+H+;389.2514:[C22H32N2O4]+H+;398.2545:[C20H32N2O6+H]+H+;408.22:[C21H33N2O6-H]+ UHFFFAOYSA GWNPAHVDTZCLHB 694.9824430338664 81.0691_56.9;83.0489_42.0;91.0542_82.9;100.0753_249.8;101.0802_50.0;109.0649_47.0;111.0799_56.9;117.0692_91.9;119.0843_83.9;121.0645_51.9;123.0789_57.9;131.0853_65.9;133.0645_52.9;133.1006_97.9;143.0854_64.9;145.101_179.8;147.1178_99.9;155.0859_71.9;157.1003_289.7;158.1044_139.9;159.1168_74.9;169.1017_179.8;170.106_99.9;171.1158_73.9;173.095_43.0;173.1319_68.9;175.1111_61.9;183.1159_189.8;185.0933_56.9;185.1317_159.8;194.1089_44.0;195.115_64.9;197.1327_75.9;199.1477_119.9;205.1148_95.9;210.1361_129.9;211.1099_64.9;211.1461_72.9;213.1619_48.0;223.1253_329.7;225.1233_40.0;227.1433_209.8;228.1466_139.9;232.1001_70.9;241.1589_43.0;242.1618_42.0;250.11_67.9;261.1637_48.0;262.1627_49.0;264.1824_41.0;271.1889_44.0;292.2106_65.9;301.1877_95.9;309.1857_56.9;318.2272_109.9;354.2523_179.8;389.2514_58.9;398.2545_74.9;408.22_219.8 59 138 753 753_CNP0280569 0.7795132510779185 0.6049436227392307 InChI=1S/C27H36O4/c1-15(2)24-25(30)20(14-23-26(6,7)10-9-11-27(23,24)8)17(4)19-13-21(29)16(3)12-22(19)31-18(5)28/h12,14,19,22-24H,1,4,9-11,13H2,2-3,5-8H3 1592.0;696.0;796.0;1492.0;1392.0;448.0;1244.0;708.0;1044.0;1044.0;908.0;1044.0;1144.0;808.0;1244.0;1244.0;1044.0;1244.0;1044.0;1244.0;1144.0;1592.0;1592.0;1639.0;1856.0;1291.0;1244.0;1144.0;1392.0;1291.0;796.0;696.0;1639.0;1244.0;1144.0;1244.0;796.0;696.0;1044.0;1056.0;1144.0;1244.0;1256.0;1156.0;1056.0;1303.0;796.0;1492.0;1856.0 2 81.0691:C(=[C])([C][C])[C]=[C];83.0489:C([C])(=[C])C([C])=O;93.0695:C(=[C])([C])[C][C]([C])[C];95.0854:C(=[C])([C])[C][C]([C])[C];107.0852:[C]1[C][C][C]([C])[C][C]1[C];109.0649:C1([C])=[C][C][C][C]C1=O;109.1026:[C]1[C][C][C]([C])[C][C]1[C];110.1062:[C]1[C][C][C]([C])[C][C]1[C];111.0799:C1([C])=[C][C][C][C]C1=O;121.0645:C([C])(=[C])C([C][C][C]=[C])=O;123.0789:C([C])(=[C])C([C][C][C]=[C])=O;133.0645:C1([C])=[C][C][C]([C]C1=O)[C]=[C];135.1162:[C]1[C][C]C([C])([C]C1([C])[C])[C];147.1178:[C]1[C][C][C]([C])[C]([C]=[C])C1([C])[C];173.095:C(=[C])([C])[C]1C(C(=[C][C][C]1[C])[C]=[C])=O;173.1319:[C]1[C][C][C]([C])[C]([C]=[C][C]=[C])C1([C])[C];175.1111:[C]([C])C1([C])[C][C]=[C]C([C]1C(=[C])[C])=O;185.0933:C(=[C])([C])[C]1C(C(=[C][C]C1([C])[C])[C]=[C])=O;186.0949:C(=[C])([C])[C]1C(C(=[C][C]C1([C])[C])[C]=[C])=O;186.1357:[C]1[C][C][C]([C])[C]([C]=[C]C(=[C])[C])C1([C])[C];200.1497:[C]1[C][C][C]([C])[C]([C]=[C]C(=[C])[C][C])C1([C])[C];205.1148:C1([C])=[C][C]([C]([C]C1=O)C(=[C])[C]=[C])O[C][C];208.121:[C]([C])C([C][C](C(=[C])[C]=[C])[C]OC([C])=O)=O;213.1619:[C]1[C][C]C2([C])[C]([C]=[C][C][C]2C(=[C])[C])C1([C])[C];227.1433:C(=[C])([C])[C]1C(C(=[C][C](C([C])([C])[C])[C]1[C])[C]=[C])=O;228.1466:C(=[C])([C])[C]1C(C(=[C][C](C([C])([C])[C])[C]1[C])[C]=[C])=O;232.1001:C(=[C])([C])[C]C(C(=[C])C(=[C])[C]([C])[C]OC([C])=O)=O;239.178:[C]1[C][C]C2([C])[C]([C]=C([C]=[C])[C][C]2C(=[C])[C])C1([C])[C];241.1589:[C]1[C][C]C2([C])[C]([C]=C([C]=[C])C([C]2[C]=[C])=O)C1([C])[C];242.1618:[C]1[C][C]C2([C])[C]([C]=C([C]=[C])C([C]2[C]=[C])=O)C1([C])[C];252.1833:[C]1[C][C]C2([C])[C]([C]=C(C(=[C])[C])[C][C]2C(=[C])[C])C1([C])[C];253.1582:[C]1[C][C]C2([C])[C]([C]=C(C(=[C])[C])C([C]2[C]=[C])=O)C1([C])[C];254.1638:[C]1[C][C]C2([C])[C]([C]=C(C(=[C])[C])C([C]2[C]=[C])=O)C1([C])[C];267.1726:[C]1[C][C]C2([C])[C]([C]=C(C(=[C])[C][C])C([C]2[C]=[C])=O)C1([C])[C];269.1906:[C]1[C][C]C2([C])[C]([C]=C(C(=[C])[C])C([C]2C(=[C])[C])=O)C1([C])[C];270.1874:[C]1[C][C]C2([C])[C]([C]=C(C(=[C])[C])C([C]2C(=[C])[C])=O)C1([C])[C];301.1877:[C]1[C][C]C2([C])[C]([C]=C(C(=[C])[C][C]OC([C])=O)C([C]2)=O)C1([C])[C];309.1857:[C]([C])C1([C])[C][C]=C(C(=[C])[C]2[C]C(C([C])=[C][C]2)=O)C([C]1C(=[C])[C])=O;317.2251:[C]1[C][C]C2([C])[C]([C]=C(C(=[C])[C]([C])[C]OC([C])=O)C([C]2)=O)C1([C])[C];318.2272:[C]1[C][C]C2([C])[C]([C]=C(C(=[C])[C]([C])[C]OC([C])=O)C([C]2)=O)C1([C])[C];335.2361:[C]1[C][C]C2([C])[C]([C]=C(C(=[C])[C]([C])[C][C]=[C][C])C([C]2C(=[C])[C])=O)C1([C])[C];336.2382:[C]1[C][C]C2([C])[C]([C]=C(C(=[C])[C]([C])[C][C]=[C][C])C([C]2C(=[C])[C])=O)C1([C])[C];337.2429:[C]1[C][C]C2([C])[C]([C]=C(C(=[C])[C]([C])[C][C]=[C][C])C([C]2C(=[C])[C])=O)C1([C])[C];352.2625:[C]1[C][C]C2([C])[C]([C]=C(C(=[C])[C]3[C][C]C([C])=[C][C]3)C([C]2C(=[C])[C])=O)C1([C])[C];354.2523:[C]1[C][C]C2([C])[C]([C]=C(C(=[C])[C][C]C(C([C])=[C])=O)C([C]2C(=[C])[C])=O)C1([C])[C];370.2754:[C]1[C][C]C([C])([C]([C]=[C]C(=[C])[C]([C])[C]([C]=[C][C])OC([C])=O)C1([C])[C])[C]C(=[C])[C];372.2585:[C]1[C][C]C([C])([C]([C]=[C]C(=[C])[C]([C][C]=O)[C]([C])OC([C])=O)C1([C])[C])[C]C(=[C])[C];398.2545:C(=[C])([C])[C]1C(C(=[C][C](C([C])([C])[C])[C]1[C])C(=[C])[C]2[C]C(C([C])=[C][C]2OC([C])=O)=O)=O;408.22:[C]1[C][C]C2([C])[C]([C]=C(C(=[C])[C]3[C]C(C([C])=[C][C]3OC([C])=O)=O)C([C]2[C]=[C])=O)C1([C])[C] 424.261359632 CNP0116987 C27H36O4 81.0691:[C6H6+2H]+H+;83.0489:[C5H6O]+H+;93.0695:[C7H10-H]+;95.0854:[C7H11]+;107.0852:[C8H13-2H]+;109.0649:[C7H8O]+H+;109.1026:[C8H13]+;110.1062:[C8H13]+H+;111.0799:[C7H8O+2H]+H+;121.0645:[C8H9O]+;123.0789:[C8H9O+H]+H+;133.0645:[C9H10O-H]+;135.1162:[C10H17-2H]+;147.1178:[C11H17-2H]+;173.095:[C12H13O]+;173.1319:[C13H19-2H]+;175.1111:[C12H15O]+;185.0933:[C13H15O-2H]+;186.0949:[C13H15O-H]+;186.1357:[C14H20-2H]+;200.1497:[C15H22-2H]+;205.1148:[C13H14O2+2H]+H+;208.121:[C12H13O3+2H]+H+;213.1619:[C16H23-2H]+;227.1433:[C16H21O-2H]+;228.1466:[C16H21O-H]+;232.1001:[C14H16O3]+;239.178:[C18H25-2H]+;241.1589:[C17H22O-H]+;242.1618:[C17H22O]+;252.1833:[C19H26-2H]+;253.1582:[C18H23O-2H]+;254.1638:[C18H23O-H]+;267.1726:[C19H25O-2H]+;269.1906:[C19H26O-H]+;270.1874:[C19H26O]+;301.1877:[C19H25O3]+;309.1857:[C21H25O2]+;317.2251:[C20H27O3+H]+H+;318.2272:[C20H27O3+2H]+H+;335.2361:[C24H33O-2H]+;336.2382:[C24H33O-H]+;337.2429:[C24H33O]+;352.2625:[C25H33O+2H]+H+;354.2523:[C24H32O2+H]+H+;370.2754:[C25H36O2+H]+H+;372.2585:[C24H33O3+2H]+H+;398.2545:[C25H32O4+H]+H+;408.22:[C26H33O4-H]+ UHFFFAOYSA KHKGQACBGZFUMV 685.2355903006234 81.0691_56.9;83.0489_42.0;93.0695_209.8;95.0854_159.8;107.0852_159.8;109.0649_47.0;109.1026_73.9;110.1062_50.0;111.0799_56.9;121.0645_51.9;123.0789_57.9;133.0645_52.9;135.1162_169.8;147.1178_99.9;173.095_43.0;173.1319_68.9;175.1111_61.9;185.0933_56.9;186.0949_44.0;186.1357_82.9;200.1497_48.0;205.1148_95.9;208.121_65.9;213.1619_48.0;227.1433_209.8;228.1466_139.9;232.1001_70.9;239.178_64.9;241.1589_43.0;242.1618_42.0;252.1833_50.0;253.1582_56.9;254.1638_66.9;267.1726_42.0;269.1906_43.0;270.1874_50.9;301.1877_95.9;309.1857_56.9;317.2251_57.9;318.2272_109.9;335.2361_289.7;336.2382_549.5;337.2429_67.9;352.2625_90.9;354.2523_179.8;370.2754_99.9;372.2585_54.9;398.2545_74.9;408.22_219.8 49 138 753 753_CNP0116987 0.8658511339865517 0.603103761547744 InChI=1S/C27H36O4/c1-19(2)9-6-13-23(27(30)31)14-8-12-20(3)10-7-11-21(4)15-16-24-18-25(28)17-22(5)26(24)29/h9-10,14-15,17-18H,6-8,11-13,16H2,1-5H3,(H,30,31) 796.0;1060.0;1244.0;960.0;1044.0;796.0;448.0;696.0;1144.0;696.0;796.0;1508.0;896.0;1044.0;972.0;908.0;896.0;696.0;1244.0;1044.0;1244.0;1091.0;896.0;1044.0;1291.0;1191.0;1508.0;448.0;1291.0;1091.0;1091.0;1091.0;1091.0;1291.0;1191.0;1408.0;1455.0;908.0;808.0;1044.0;696.0;1508.0;1772.0;1508.0;1408.0;1308.0;1144.0;1508.0;1903.0;1324.0;1203.0 2 81.0691:[C]([C])C([C])=[C][C];83.0489:[C]([C])=[C]C([C])=O;91.0542:[C]([C]=C([C])[C])[C]=[C];93.0695:[C]([C]=C([C])[C])[C]=[C];95.0854:[C]([C][C])=C([C])[C][C];107.0852:[C]([C][C][C]=[C])=C([C])[C];109.0649:C([C])(=[C])C(C([C])=[C])=O;109.1026:[C]([C][C]C([C])=[C])=[C][C];110.1062:[C]([C][C]C([C])=[C])=[C][C];111.0799:[C]([C]=C([C])[C])[C][C]=O;119.0843:[C]([C][C][C]=[C][C])=C([C])[C];121.0645:[C]([C]=C([C])[C])[C]=[C][C]=O;123.0789:[C]([C][C][C][C]=O)=C([C])[C];133.0645:[C]([C][C]C(=[C])[C]=O)=C([C])[C];133.1006:[C]([C][C][C]=[C][C][C])=C([C])[C];135.1162:[C]([C][C][C]=[C][C][C])=C([C])[C];145.101:[C]([C][C]C([C])=[C][C][C]=[C])=[C][C];147.1178:[C]([C][C]C([C])=[C][C][C]=[C])=[C][C];159.1168:[C]([C][C]C([C])=[C][C][C]=[C])=C([C])[C];173.095:[C]([C]=C([C])[C])C1=[C][C][C]=C([C])C1=O;173.1319:[C]([C][C][C]=[C][C][C]C([C])=[C])=C([C])[C];175.1111:[C]([C])C([C])=[C][C]C(=[C])C(C([C])=[C])=O;185.0933:[C]([C])C([C])=[C][C]C1=[C][C][C]=C([C])C1=O;186.0949:[C]([C])C([C])=[C][C]C1=[C][C][C]=C([C])C1=O;186.1357:[C]([C][C]C([C])=[C][C][C]=[C])=C([C])[C][C][C];205.1148:[C]([C])C([C])=[C][C]C1=[C]C([C]=C([C])C1=O)=O;225.1233:[C]([C][C]C([C])=[C][C]C1=[C][C][C]=C([C])C1=O)=[C][C];227.1433:[C]([C][C]C([C])=[C][C]C1=[C][C][C]=C([C])C1=O)=[C][C];228.1466:[C]([C][C]C([C])=[C][C]C1=[C][C][C]=C([C])C1=O)=[C][C];241.1589:[C]([C][C]C([C])=[C][C]C1=[C][C][C]=C([C])C1=O)=C([C])[C];242.1618:[C]([C][C]C([C])=[C][C]C1=[C][C][C]=C([C])C1=O)=C([C])[C];253.1582:[C]([C][C]C([C])=[C][C]C1=[C][C][C]=C([C])C1=O)=C([C])[C][C];254.1638:[C]([C][C]C([C])=[C][C]C1=[C][C][C]=C([C])C1=O)=C([C])[C][C];262.1627:[C]([C][C]C([C])=[C][C][C][C]=O)=C([C])[C][C][C]=[C]C(=O)[O];267.1726:[C]([C][C]C([C])=[C][C]C1=[C][C][C]=C([C])C1=O)=C([C])[C][C][C];269.1906:[C]([C][C]C(=[C][C][C]C([C])=[C][C][C]C([C])=[C])[C]=O)=C([C])[C];270.1874:[C]([C][C]C(=[C][C][C]C([C])=[C][C][C]C([C])=[C])[C]=O)=C([C])[C];301.1877:[C]([C][C]C([C])=[C][C][C]=[C][C]=O)=C([C])[C][C][C]=C([C][C])C(=O)[O];309.1857:[C]([C][C]C([C])=[C][C]C1=[C]C([C]=C([C])C1=O)=O)=C([C])[C][C][C]=[C][C];317.2251:[C]([C][C]C([C])=[C][C][C]=[C]C([C])=O)=C([C])[C][C][C]=C([C][C])C(=O)[O];318.2272:[C]([C][C]C([C])=[C][C][C]C([C][C])=O)=C([C])[C][C][C]=C([C][C])C(=O)[O];335.2361:[C]([C][C][C]=[C][C][C]C([C])=[C][C][C]C([C])=[C][C]C(=[C])C([C][C])=O)=C([C])[C];336.2382:[C]([C][C][C]=[C][C][C]C([C])=[C][C][C]C([C])=[C][C]C(=[C])C([C][C])=O)=C([C])[C];337.2429:[C]([C][C][C]=[C][C][C]C([C])=[C][C][C]C([C])=[C][C]C(=[C])C([C][C])=O)=C([C])[C];352.2625:[C]([C][C][C]=[C][C][C]C([C])=[C][C][C]C([C])=[C][C]C(=[C])C(C([C])=[C])=O)=C([C])[C];354.2523:[C]([C][C][C]=[C][C][C]C([C])=[C][C][C]C([C])=[C][C]C(=[C]C([C])=O)[C]=O)=C([C])[C];370.2754:[C]([C][C]C(=[C][C][C]C([C])=[C][C][C]C([C])=[C][C]C(=[C])[C][C][C])C(=O)[O])=C([C])[C];372.2585:[C]([C][C]C(=[C][C][C]C([C])=[C][C][C]C([C])=[C][C][C]C([C][C])=O)C(=O)[O])=C([C])[C];389.2514:[C]([C][C]C(=[C][C][C]C([C])=[C][C][C]C([C])=[C][C]C1=[C][C][C]=C([C])C1=O)[C]=O)=C([C])[C];398.2545:[C]([C][C]C(=[C][C][C]C([C])=[C][C][C]C([C])=[C][C]C(=[C]C([C])=O)[C]=O)C(=O)[O])=C([C])[C];408.22:[C]([C][C]C(=[C][C][C]C([C])=[C][C][C]C([C])=[C][C]C1=[C]C([C]=C([C])C1=O)=O)C(=O)[O])=[C][C] 424.261359632 CNP0184893 C27H36O4 81.0691:[C6H10-H]+;83.0489:[C5H5O+H]+H+;91.0542:[C7H9-2H]+;93.0695:[C7H9]+;95.0854:[C7H12-H]+;107.0852:[C8H11]+;109.0649:[C7H7O+H]+H+;109.1026:[C8H12]+H+;110.1062:[C8H12+H]+H+;111.0799:[C7H8O+2H]+H+;119.0843:[C9H13-2H]+;121.0645:[C8H9O]+;123.0789:[C8H10O]+H+;133.0645:[C9H11O-2H]+;133.1006:[C10H15-2H]+;135.1162:[C10H15]+;145.101:[C11H15-2H]+;147.1178:[C11H15]+;159.1168:[C12H17-2H]+;173.095:[C12H13O]+;173.1319:[C13H19-2H]+;175.1111:[C12H15O]+;185.0933:[C13H15O-2H]+;186.0949:[C13H15O-H]+;186.1357:[C14H20-2H]+;205.1148:[C13H15O2+H]+H+;225.1233:[C16H19O-2H]+;227.1433:[C16H19O]+;228.1466:[C16H19O]+H+;241.1589:[C17H21O]+;242.1618:[C17H21O]+H+;253.1582:[C18H23O-2H]+;254.1638:[C18H23O-H]+;262.1627:[C16H20O3+H]+H+;267.1726:[C19H24O-H]+;269.1906:[C19H27O-2H]+;270.1874:[C19H27O-H]+;301.1877:[C19H25O3]+;309.1857:[C21H25O2]+;317.2251:[C20H26O3+2H]+H+;318.2272:[C20H27O3+2H]+H+;335.2361:[C24H33O-2H]+;336.2382:[C24H33O-H]+;337.2429:[C24H33O]+;352.2625:[C25H34O+H]+H+;354.2523:[C24H31O2+2H]+H+;370.2754:[C25H35O2+2H]+H+;372.2585:[C24H34O3+H]+H+;389.2514:[C27H34O2-H]+;398.2545:[C25H33O4]+H+;408.22:[C26H33O4-H]+ UHFFFAOYSA IKUIJYZNRMQNBM 683.1515310226515 81.0691_56.9;83.0489_42.0;91.0542_82.9;93.0695_209.8;95.0854_159.8;107.0852_159.8;109.0649_47.0;109.1026_73.9;110.1062_50.0;111.0799_56.9;119.0843_83.9;121.0645_51.9;123.0789_57.9;133.0645_52.9;133.1006_97.9;135.1162_169.8;145.101_179.8;147.1178_99.9;159.1168_74.9;173.095_43.0;173.1319_68.9;175.1111_61.9;185.0933_56.9;186.0949_44.0;186.1357_82.9;205.1148_95.9;225.1233_40.0;227.1433_209.8;228.1466_139.9;241.1589_43.0;242.1618_42.0;253.1582_56.9;254.1638_66.9;262.1627_49.0;267.1726_42.0;269.1906_43.0;270.1874_50.9;301.1877_95.9;309.1857_56.9;317.2251_57.9;318.2272_109.9;335.2361_289.7;336.2382_549.5;337.2429_67.9;352.2625_90.9;354.2523_179.8;370.2754_99.9;372.2585_54.9;389.2514_58.9;398.2545_74.9;408.22_219.8 51 138 753 753_CNP0184893 0.8305898059493813 0.5809755592148549 InChI=1S/C25H33N3O3/c1-28(14-13-17-11-12-22(30-2)23(15-17)31-3)16-24(29)27-25-18-7-4-5-9-20(18)26-21-10-6-8-19(21)25/h11-12,15H,4-10,13-14,16H2,1-3H3,(H,26,27,29)/p+1 653.0;1572.0;1366.0;796.0;1266.0;1466.0;653.0;405.0;753.0;958.0;1366.0;1629.0;1309.0;808.0;1201.0;665.0;1392.0;1323.0;1223.0;1223.0;1529.0;1115.0;1015.0;1101.0;713.0;808.0;1572.0;2037.0;1772.0;1101.0;305.0;305.0;1937.0;1672.0;958.0;665.0;348.0;348.0;448.0;1529.0;915.0;1048.0;710.0;1629.0;2037.0;1156.0;1356.0;1456.0;1248.0;1148.0;1639.0;1977.0;2077.0;1291.0;1191.0;958.0;2077.0;1877.0;1629.0;2077.0;2067.0 2 81.0691:[C]1[C][C][C]=[C][C]1;83.0489:[c]([C])[c][c]O[C];91.0542:[C]1[C][C]C(=[C][C]1)[C];93.0695:[C]1[C][C]C(=[C][C]1)[C];95.0854:[C]1[C][C]C(=[C][C]1)[C];100.0753:[C]([C])N([C])[C][C]=O;101.0802:[C]([C])N([C])[C][C]=O;109.0649:[C]1[C][C]C(=C1[C]=[N])[N+];110.1062:[C]1[C][C]C(=C([C]1)[N+])[C];111.0799:[C][C]c([c])[c][c]O[C];119.0843:[C]1[C][C]C2=C1[C][C]=[C][N+]2;121.0645:[c]1[c]c([C])[c]c([c]1)O[C];123.0789:[C]1[C][C][C]=C1[C]=N[C]=O;133.0645:[c]1[c]c([C][C])[c]c([c]1)O[C];135.1162:[C]1[C][C]C(=[C]1)[N+]C([C][C])=[C];157.1003:[C]1[C][C]C(=[C][C]1)[C]C=2[C][C][C][C]2;158.1044:[C]1[C][C]C(=[C][C]1)[C]C=2[C][C][C][C]2;159.1168:[C]1[C][C]C(=[C][C]1)[C]C=2[C][C][C][C]2;169.1017:[C]([C][c][c]c([c]O[C])O[C])[N][C];170.106:[C]1[C][C]C(=[C][C]1)C(C=2[C][C][C][C]2)=[N];171.1158:[C]1[C][C]C(=[C][C]1)C(C=2[C][C][C][C]2)=[N];173.095:[C]1[C][C]C2=C1C(C([C])=C([C][C])[N+]2)=[N];173.1319:[C]1[C][C]C2=C([C]1)[N+]C=3[C][C][C]C3[C]2;175.1111:[c]1[c]c([C][C]N([C])[C])[c]c([c]1)O[C];183.1159:[C]([C][c][c]c([c]O[C])O[C])N([C])[C];184.1204:[C]([C][c][c][c]O[C])N([C])[C]C([N])=O;185.1317:[C]([C][c][c]c([c]O[C])O[C])N([C])[C];187.0982:[C]1[C][C]C2=C1C(C([C])=[C][N+]2)=NC([C])=O;194.1089:[c]1[c]c([C][C][N][C])[c]c(c1O[C])O[C];195.115:[c]1[c]c([C][C][N][C])[c]c(c1O[C])O[C];196.1199:[C]([C]c([c])[c][c]O[C])N([C])[C]C([N])=O;197.1327:[C]([C][c][c]c(c([c])O[C])O[C])N([C])[C];201.1131:[C]1[C][C]C(=[C][C]1)C(C=2[C][C][C][C]2)=N[C]=O;205.1148:[c]1[c]c([C][C]N([C])[C][C]=O)[c]c([c]1)O[C];208.121:[c]1[c]c([C][C]N([C])[C])[c]c(c1O[C])O[C];209.1317:[c]1[c]c([C][C]N([C])[C])[c]c(c1O[C])O[C];210.1361:[c]1[c]c([C][C]N([C])[C])[c]c(c1O[C])O[C];211.1099:[C]([C][c][c]c([c]O[C])O[C])N([C])[C][C]=O;214.1213:[C]1[C][C]C(=[C][C]1)C(C=2[C][C][C][C]2)=NC([C])=O;221.1306:[c]1[c]c([C][C]N([C])[C][C])[c]c(c1O[C])O[C];223.1253:[c]1[c]c([C][C][N][C][C]=O)[c]c(c1O[C])O[C];225.1233:[C]([C][c][c]c(c([c])O[C])O[C])N([C])[C][C]=O;227.1433:[C]([C][c][c]c([c]O[C])O[C])N([C])[C]C([N])=O;232.1301:[c]1[c]c([C][C]N([C])[C]C(N=[C])=O)[c]c([c]1)O[C];235.1481:[c]1[c]c([C][C]N([C])[C][C][N])[c]c(c1O[C])O[C];236.1511:[c]1[c]c([C][C]N([C])[C][C][N])[c]c(c1O[C])O[C];241.1589:[C]1[C][C]C2=C([C]1)[N+]C=3[C][C][C]C3C2=N[C][C][N][C];242.1618:[C]1[C][C]C2=C([C]1)[N+]C=3[C][C][C]C3C2=N[C][C][N][C];249.1635:[c]1[c]c([C][C]N([C])[C][C]N=[C])[c]c(c1O[C])O[C];261.1637:[C]1[C][C][C]=C1[C]=NC([C]N([C])[C][C][c][c][c]O[C])=O;262.1627:[C]1[C][C][C]=C1[C]=NC([C]N([C])[C][C][c][c][c]O[C])=O;269.1906:[C]1[C][C]C2=C([C]1)[N+]C=3[C][C][C]C3C2=N[C][C]N([C])[C][C];270.1874:[C]1[C][C]C2=C([C]1)[N+]C=3[C][C][C]C3C2=N[C][C]N([C])[C][C];271.1889:[C]1[C][C]C(=[C][C]1)C(C=2[C][C][C][C]2)=NC([C]N([C])[C][C])=O;292.2106:[C]1[C][C]C(=C([C]1)[N+])[C]=NC([C]N([C])[C][C][c][c][c]O[C])=O;301.1877:[C]1[C][C]C(=C1[C]=NC([C]N([C])[C][C]c([c][c])[c][c]O[C])=O)[N+];309.1857:[C]1[C][C]C2=C([C]1)[N+]C=3[C][C][C]C3C2=NC([C][N][C][C]c([c])[c])=O;318.2272:[C]1[C][C]C(=C([C]1)[N+])[C]=NC([C]N([C])[C][C]c([c][c])[c][c]O[C])=O;354.2523:[C]1[C][C]C2=C([C]1)[N+]C=3[C][C][C]C3C2=N[C][C]N([C])[C][C]c([c])[c][c]O[C];398.2545:[C]1[C][C]C2=C1C([C]=C([C][C])[N+]2)=NC([C]N([C])[C][C]c3[c][c]c(c([c]3)O[C])O[C])=O;408.22:[C]1[C][C]C2=C([C]1)[N+]C=3[C][C][C]C3C2=NC([C][N][C][C]c4[c][c]c(c([c]4)O[C])O[C])=O 424.2594683680899 CNP0305905 C25H34N3O3+ 81.0691:[C6H8]+H+;83.0489:[C5H6O]+H+;91.0542:[C7H8-H]+;93.0695:[C7H8]+H+;95.0854:[C7H8+2H]+H+;100.0753:[C5H9NO]+H+;101.0802:[C5H9NO+H]+H+;109.0649:[C6H8N2]+H+;110.1062:[C7H10N+H]+H+;111.0799:[C7H9O+H]+H+;119.0843:[C8H8N]+H+;121.0645:[C8H7O+H]+H+;123.0789:[C7H6NO+2H]+H+;133.0645:[C9H9O]+;135.1162:[C9H12N]+H+;157.1003:[C12H14-H]+;158.1044:[C12H14]+;159.1168:[C12H14]+H+;169.1017:[C9H14NO2]+H+;170.106:[C12H14N-2H]+;171.1158:[C12H14N-H]+;173.095:[C11H14N2-H]+;173.1319:[C12H16N-H]+;175.1111:[C11H14NO-H]+;183.1159:[C10H16NO2]+H+;184.1204:[C9H13N2O2+2H]+H+;185.1317:[C10H16NO2+2H]+H+;187.0982:[C11H12N2O-H]+;194.1089:[C11H16NO2]+;195.115:[C11H16NO2]+H+;196.1199:[C10H14N2O2+H]+H+;197.1327:[C11H17NO2+H]+H+;201.1131:[C13H14NO]+H+;205.1148:[C12H14NO2]+H+;208.121:[C12H18NO2]+;209.1317:[C12H18NO2]+H+;210.1361:[C12H18NO2+H]+H+;211.1099:[C11H16NO3]+H+;214.1213:[C14H16NO]+;221.1306:[C13H18NO2]+H+;223.1253:[C12H15NO3+H]+H+;225.1233:[C12H17NO3+H]+H+;227.1433:[C11H16N2O3+2H]+H+;232.1301:[C13H14N2O2+H]+H+;235.1481:[C13H18N2O2]+H+;236.1511:[C13H18N2O2+H]+H+;241.1589:[C15H21N3-2H]+;242.1618:[C15H21N3-H]+;249.1635:[C14H18N2O2+2H]+H+;261.1637:[C15H19N2O2+H]+H+;262.1627:[C15H19N2O2+2H]+H+;269.1906:[C17H25N3-2H]+;270.1874:[C17H25N3-H]+;271.1889:[C17H23N2O]+;292.2106:[C16H23N3O2+2H]+H+;301.1877:[C17H23N3O2]+;309.1857:[C19H24N3O-H]+;318.2272:[C18H25N3O2+2H]+H+;354.2523:[C22H30N3O+H]+H+;398.2545:[C23H30N3O3+H]+H+;408.22:[C24H31N3O3-H]+ UHFFFAOYSA FAUCOTAVVZTOGQ 658.0863328489612 81.0691_56.9;83.0489_42.0;91.0542_82.9;93.0695_209.8;95.0854_159.8;100.0753_249.8;101.0802_50.0;109.0649_47.0;110.1062_50.0;111.0799_56.9;119.0843_83.9;121.0645_51.9;123.0789_57.9;133.0645_52.9;135.1162_169.8;157.1003_289.7;158.1044_139.9;159.1168_74.9;169.1017_179.8;170.106_99.9;171.1158_73.9;173.095_43.0;173.1319_68.9;175.1111_61.9;183.1159_189.8;184.1204_149.9;185.1317_159.8;187.0982_48.0;194.1089_44.0;195.115_64.9;196.1199_50.0;197.1327_75.9;201.1131_51.9;205.1148_95.9;208.121_65.9;209.1317_109.9;210.1361_129.9;211.1099_64.9;214.1213_289.7;221.1306_48.0;223.1253_329.7;225.1233_40.0;227.1433_209.8;232.1301_129.9;235.1481_79.9;236.1511_109.9;241.1589_43.0;242.1618_42.0;249.1635_50.0;261.1637_48.0;262.1627_49.0;269.1906_43.0;270.1874_50.9;271.1889_44.0;292.2106_65.9;301.1877_95.9;309.1857_56.9;318.2272_109.9;354.2523_179.8;398.2545_74.9;408.22_219.8 61 138 753 753_CNP0305905 0.7525969454359448 0.5808111435909372 InChI=1S/C27H36O4/c1-19(9-6-10-20(2)13-8-14-22(4)27(30)31)11-7-12-21(3)15-16-24-18-25(28)17-23(5)26(24)29/h10-11,14-15,17-18H,6-9,12-13,16H2,1-5H3,(H,30,31) 796.0;808.0;1244.0;960.0;1044.0;796.0;448.0;696.0;1144.0;696.0;796.0;1508.0;896.0;1044.0;972.0;908.0;896.0;696.0;1244.0;1044.0;1244.0;1091.0;896.0;1044.0;1291.0;1191.0;1508.0;1508.0;448.0;1244.0;1291.0;1091.0;1091.0;1091.0;1091.0;1291.0;1191.0;1455.0;908.0;808.0;1291.0;796.0;1455.0;1355.0;1308.0;1144.0;712.0;1903.0;1324.0;1203.0 2 81.0691:[C]([C][C])=C([C])[C];83.0489:[C]([C])=C([C])[C]=O;91.0542:[C]([C]=C([C])[C])[C]=[C];93.0695:[C]([C]=C([C])[C])[C]=[C];95.0854:[C]([C])C([C])=[C][C][C];107.0852:[C]([C][C]=[C][C])C([C])=[C];109.0649:C([C])(=[C])C(C([C])=[C])=O;109.1026:[C]([C][C]=[C][C])C([C])=[C];110.1062:[C]([C][C]=[C][C])C([C])=[C];111.0799:[C]([C]=C([C])[C])[C][C]=O;119.0843:[C]([C])=C([C])[C][C][C]=[C][C];121.0645:[C]([C]=C([C])[C])[C]=[C][C]=O;123.0789:[C]([C][C]=C([C])[C]=O)[C][C];133.0645:[C]([C][C]=C([C])[C]=O)C([C])=[C];133.1006:[C][C][C]=C([C])[C][C][C]=[C][C];135.1162:[C][C][C]=C([C])[C][C][C]=[C][C];145.101:[C]([C][C]C([C])=[C][C][C]=[C])=[C][C];147.1178:[C]([C][C]C([C])=[C][C][C]=[C])=[C][C];159.1168:[C]([C][C]C([C])=[C][C][C]=[C])=C([C])[C];173.095:[C]([C]=C([C])[C])C1=[C][C][C]=C([C])C1=O;173.1319:[C]([C][C]=C([C])[C][C][C]=[C][C])C([C])=[C];175.1111:[C]([C])C([C])=[C][C]C(=[C])C(C([C])=[C])=O;185.0933:[C]([C])C([C])=[C][C]C1=[C][C][C]=C([C])C1=O;186.0949:[C]([C])C([C])=[C][C]C1=[C][C][C]=C([C])C1=O;186.1357:[C]([C][C])C([C])=[C][C][C]C([C])=[C][C][C]=[C];200.1497:[C]([C][C]=[C][C])C([C])=[C][C][C]C([C])=[C][C][C];205.1148:[C]([C])C([C])=[C][C]C1=[C]C([C]=C([C])C1=O)=O;213.1619:[C]([C][C]=[C][C])C([C])=[C][C][C]C([C])=[C][C][C]=[C];225.1233:[C]([C][C]C([C])=[C][C]C1=[C][C][C]=C([C])C1=O)=[C][C];227.1433:[C]([C][C]C([C])=[C][C]C1=[C][C][C]=C([C])C1=O)=[C][C];228.1466:[C]([C][C]C([C])=[C][C]C1=[C][C][C]=C([C])C1=O)=[C][C];241.1589:[C]([C][C]C([C])=[C][C]C1=[C][C][C]=C([C])C1=O)=C([C])[C];242.1618:[C]([C][C]C([C])=[C][C]C1=[C][C][C]=C([C])C1=O)=C([C])[C];253.1582:[C]([C])C([C])=[C][C][C]C([C])=[C][C]C1=[C][C][C]=C([C])C1=O;254.1638:[C]([C])C([C])=[C][C][C]C([C])=[C][C]C1=[C][C][C]=C([C])C1=O;267.1726:[C]([C][C])C([C])=[C][C][C]C([C])=[C][C]C1=[C][C][C]=C([C])C1=O;269.1906:[C]([C][C]=C([C])[C][C][C]=C([C])[C]=O)C([C])=[C][C][C]C([C])=[C];270.1874:[C]([C][C]=C([C])[C][C][C]=C([C])[C]=O)C([C])=[C][C][C]C([C])=[C];293.1891:[C]([C][C]=[C][C])C([C])=[C][C][C]C([C])=[C][C]C1=[C][C][C]=C([C])C1=O;309.1857:[C]([C][C]=C([C])[C])[C]=[C][C][C]C([C])=[C][C]C1=[C]C([C]=C([C])C1=O)=O;335.2361:[C]([C][C]=C([C])[C][C][C])C([C])=[C][C][C]C([C])=[C][C]C1=[C][C][C]=C([C])C1=O;336.2382:[C]([C][C]=C([C])[C][C][C])C([C])=[C][C][C]C([C])=[C][C]C1=[C][C][C]=C([C])C1=O;337.2429:[C]([C][C]=C([C])[C][C][C]=[C][C])C([C])=[C][C][C]C([C])=[C][C]C(=[C])C([C][C])=O;352.2625:[C]([C][C]=C([C])[C][C][C]=[C][C])C([C])=[C][C][C]C([C])=[C][C]C(=[C])C(C([C])=[C])=O;354.2523:[C]([C][C]=C([C])[C][C][C])C([C])=[C][C][C]C([C])=[C][C]C1=[C]C([C]=C([C])C1=O)=O;370.2754:[C]([C][C]=C([C])[C][C][C]=C([C])C(=O)[O])C([C])=[C][C][C]C([C])=[C][C]C(=[C])[C][C][C];372.2585:[C]([C][C]=C([C])[C][C][C]=C([C])C(=O)[O])C([C])=[C][C][C]C([C])=[C][C][C]C([C][C])=O;389.2514:[C]([C][C]=C([C])[C][C][C]=C([C])[C]=O)C([C])=[C][C][C]C([C])=[C][C]C1=[C][C][C]=C([C])C1=O;398.2545:[C]([C][C]=C([C])[C][C][C]=C([C])C(=O)[O])C([C])=[C][C][C]C([C])=[C][C]C(=[C]C([C])=O)[C]=O;408.22:[C]([C][C]=C([C])[C][C][C]=C([C])C(=O)[O])[C]=[C][C][C]C([C])=[C][C]C1=[C]C([C]=C([C])C1=O)=O 424.261359632 CNP0297397 C27H36O4 81.0691:[C6H10-H]+;83.0489:[C5H5O+H]+H+;91.0542:[C7H9-2H]+;93.0695:[C7H9]+;95.0854:[C7H12-H]+;107.0852:[C8H11]+;109.0649:[C7H7O+H]+H+;109.1026:[C8H12]+H+;110.1062:[C8H12+H]+H+;111.0799:[C7H8O+2H]+H+;119.0843:[C9H13-2H]+;121.0645:[C8H9O]+;123.0789:[C8H10O]+H+;133.0645:[C9H11O-2H]+;133.1006:[C10H15-2H]+;135.1162:[C10H15]+;145.101:[C11H15-2H]+;147.1178:[C11H15]+;159.1168:[C12H17-2H]+;173.095:[C12H13O]+;173.1319:[C13H19-2H]+;175.1111:[C12H15O]+;185.0933:[C13H15O-2H]+;186.0949:[C13H15O-H]+;186.1357:[C14H20-2H]+;200.1497:[C15H22-2H]+;205.1148:[C13H15O2+H]+H+;213.1619:[C16H23-2H]+;225.1233:[C16H19O-2H]+;227.1433:[C16H19O]+;228.1466:[C16H19O]+H+;241.1589:[C17H21O]+;242.1618:[C17H21O]+H+;253.1582:[C18H23O-2H]+;254.1638:[C18H23O-H]+;267.1726:[C19H24O-H]+;269.1906:[C19H27O-2H]+;270.1874:[C19H27O-H]+;293.1891:[C21H27O-2H]+;309.1857:[C21H26O2-H]+;335.2361:[C24H32O-H]+;336.2382:[C24H32O]+;337.2429:[C24H33O]+;352.2625:[C25H34O+H]+H+;354.2523:[C24H32O2+H]+H+;370.2754:[C25H35O2+2H]+H+;372.2585:[C24H34O3+H]+H+;389.2514:[C27H34O2-H]+;398.2545:[C25H33O4]+H+;408.22:[C26H33O4-H]+ UHFFFAOYSA QOEFPFBYOGNVTJ 657.9000949370717 81.0691_56.9;83.0489_42.0;91.0542_82.9;93.0695_209.8;95.0854_159.8;107.0852_159.8;109.0649_47.0;109.1026_73.9;110.1062_50.0;111.0799_56.9;119.0843_83.9;121.0645_51.9;123.0789_57.9;133.0645_52.9;133.1006_97.9;135.1162_169.8;145.101_179.8;147.1178_99.9;159.1168_74.9;173.095_43.0;173.1319_68.9;175.1111_61.9;185.0933_56.9;186.0949_44.0;186.1357_82.9;200.1497_48.0;205.1148_95.9;213.1619_48.0;225.1233_40.0;227.1433_209.8;228.1466_139.9;241.1589_43.0;242.1618_42.0;253.1582_56.9;254.1638_66.9;267.1726_42.0;269.1906_43.0;270.1874_50.9;293.1891_43.0;309.1857_56.9;335.2361_289.7;336.2382_549.5;337.2429_67.9;352.2625_90.9;354.2523_179.8;370.2754_99.9;372.2585_54.9;389.2514_58.9;398.2545_74.9;408.22_219.8 50 138 753 753_CNP0297397 0.8070458161961337 0.5747629567476907 InChI=1S/C27H36O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24(28)27-25(29)21-23(31-2)22-26(27)30/h4-5,7-8,10-11,13-14,16-17,21-22,29-30H,3,6,9,12,15,18-20H2,1-2H3 696.0;960.0;1160.0;796.0;1672.0;348.0;448.0;696.0;796.0;348.0;348.0;696.0;796.0;1160.0;960.0;1160.0;2036.0;796.0;348.0;796.0;696.0;896.0;796.0;1772.0;1160.0;2036.0;796.0;796.0;896.0;1772.0;796.0;1772.0;696.0;1291.0;896.0;796.0;696.0;1572.0;1455.0;1772.0;896.0;796.0;1772.0;1772.0;896.0;1672.0;896.0;708.0;1291.0;1160.0;1060.0;348.0;2036.0;896.0;1291.0;1672.0;1172.0;796.0;696.0;1191.0;1672.0;2067.0;720.0 2 81.0691:[C]([C])=[C][C][C]=[C];83.0489:[C]([C])[C][C][C]=O;91.0542:[C](=[C])[C][C]=[C][C][C];93.0695:[C]([C])=[C][C][C]=[C][C];95.0854:[C]([C])[C]=[C][C][C]=[C];107.0852:[C](=[C])[C][C]=[C][C][C]=[C];109.0649:[C]([C])=[C][C][C][C][C]=O;109.1026:[C]([C])[C]=[C][C][C]=[C][C];110.1062:[C]([C])[C]=[C][C][C]=[C][C];111.0799:[C]([C])=[C][C][C][C][C]=O;119.0843:[C]([C])=[C][C][C]=[C][C][C]=[C];121.0645:[C]([C])[C]=[C][C][C][C][C]=O;123.0789:[C]([C])[C]=[C][C][C][C][C]=O;131.0853:[C](=[C])[C][C]=[C][C][C]=[C][C][C];133.0645:[C]([C])[C]=[C][C][C][C]C([c])=O;133.1006:[C]([C])=[C][C][C]=[C][C][C]=[C][C];135.1162:[C]([C])[C]=[C][C][C]=[C][C][C]=[C];145.101:[C](=[C])[C][C]=[C][C][C]=[C][C][C]=[C];147.1178:[C](=[C])[C][C]=[C][C][C]=[C][C][C]=[C];158.1044:[C]([C])=[C][C][C]=[C][C][C]=[C][C][C]=[C];159.1168:[C]([C])=[C][C][C]=[C][C][C]=[C][C][C]=[C];170.106:[C]([C])[C]C([c]c([c][c]O[C])[O])=O;171.1158:[C](=[C])[C][C]=[C][C][C]=[C][C][C]=[C][C][C];173.095:[C]([C])[C]=[C][C][C]=[C][C][C][C]C([c])=O;173.1319:[C]([C])=[C][C][C]=[C][C][C]=[C][C][C]=[C][C];175.1111:[C](=[C])[C][C]=[C][C][C]=[C][C][C][C][C]=O;184.1204:[C](=[C])[C][C]=[C][C][C]=[C][C][C]=[C][C][C]=[C];185.0933:[C]([C])C(c([c][O])c([c][c]O[C])[O])=O;185.1317:[C](=[C])[C][C]=[C][C][C]=[C][C][C]=[C][C][C]=[C];186.0949:[C](=[C])[C][C]=[C][C][C]=[C][C][C][C]C([c])=O;186.1357:[C](=[C])[C][C]=[C][C][C]=[C][C][C]=[C][C][C]=[C];196.1199:[C]([C])[C][C]c1c([c]c([c]c1[O])O[C])[O];198.134:[C]([C])=[C][C][C]=[C][C][C]=[C][C][C]=[C][C][C]=[C];199.1477:[C]([C])=[C][C][C]=[C][C][C]=[C][C][C]=[C][C][C]=[C];200.1497:[C]([C])=[C][C][C]=[C][C][C]=[C][C][C]=[C][C][C]=[C];205.1148:[C]([C])=[C][C][C]=[C][C][C][C]C([c]c([c])[O])=O;208.121:[C]([C])[C][C][C]c1c([c]c([c]c1[O])O[C])[O];210.1361:[C]([C])=[C][C][C][C]C([c]c([c][c]O[C])[O])=O;212.1502:[C]([C])=[C][C][C]=[C][C][C]=[C][C][C]=[C][C][C]=[C][C];213.1619:[C]([C])=[C][C][C]=[C][C][C]=[C][C][C]=[C][C][C]=[C][C];223.1253:[C]([C])=[C][C][C]=[C][C][C][C]C(c([c][O])[c][O])=O;225.1233:[C](=[C])[C][C][C]C(c([c][O])c([c][c]O[C])[O])=O;226.1648:[C]([C])=[C][C][C]=[C][C][C]=[C][C][C]=[C][C][C]=[C][C][C];227.1433:[C](=[C])[C][C]=[C][C][C]=[C][C][C]=[C][C][C][C]C([c])=O;228.1466:[C]([C])=[C][C][C]=[C][C][C]=[C][C][C]=[C][C][C][C][C]=O;232.1001:[C]([C])=[C][C][C][C]C(c1[c][c]c([c]c1[O])O[C])=O;236.1511:[C]([C])=[C][C][C][C][C]c1c([c]c([c]c1[O])O[C])[O];241.1589:[C]([C])[C]=[C][C][C]=[C][C][C]=[C][C][C]=[C][C][C][C][C]=O;242.1618:[C]([C])[C]=[C][C][C]=[C][C][C]=[C][C][C]=[C][C][C][C][C]=O;250.11:[C]([C])=[C][C][C][C]C(c1c([c]c([c]c1[O])O[C])[O])=O;253.1582:[C]([C])[C]=[C][C][C]=[C][C][C]=[C][C][C]=[C][C][C][C]C([c])=O;254.1638:[C](=[C])[C][C]=[C][C][C]=[C][C][C]=[C][C][C]=[C][C][C][C][C]=O;262.1627:[C](=[C])[C][C]=[C][C][C][C][C]c1c([c]c([c]c1[O])O[C])[O];267.1726:[C](=[C])[C][C]=[C][C][C]=[C][C][C]=[C][C][C]=[C][C][C][C]C([c])=O;268.1192:[C]([C])[C]=[C][C][C]=[C][C][C][C]C(c1c([c][c][c]c1[O])[O])=O;269.1906:[C]([C])=[C][C][C]=[C][C][C]=[C][C][C]=[C][C][C]=[C][C][C][C][C]=O;270.1874:[C]([C])=[C][C][C]=[C][C][C]=[C][C][C]=[C][C][C]=[C][C][C][C][C]=O;301.1877:[C](=[C])[C][C]=[C][C][C]=[C][C][C][C][C]c1c([c]c([c]c1[O])O[C])[O];309.1857:[C](=[C])[C][C]=[C][C][C]=[C][C][C]=[C][C][C]=[C][C][C][C]C([c]c([c])[O])=O;354.2523:[C]([C])[C]=[C][C][C]=[C][C][C]=[C][C][C]=[C][C][C]=[C][C][C][C][C]c(c([c])[O])[c][O];389.2514:[C]([C])[C]=[C][C][C]=[C][C][C]=[C][C][C]=[C][C][C]=[C][C][C][C]C(c1[c][c]c([c][c]1)O[C])=O;398.2545:[C]([C])=[C][C][C]=[C][C][C]=[C][C][C]=[C][C][C]=[C][C][C][C]C(c([c][O])c([c][c]O[C])[O])=O;408.22:[C]([C])=[C][C][C]=[C][C][C]=[C][C][C]=[C][C][C]=[C][C][C][C]C(c1c([c]c([c]c1[O])O[C])[O])=O 424.261359632 CNP0146577 C27H36O4 81.0691:[C6H8]+H+;83.0489:[C5H7O]+;91.0542:[C7H9-2H]+;93.0695:[C7H10-H]+;95.0854:[C7H11]+;107.0852:[C8H10]+H+;109.0649:[C7H10O-H]+;109.1026:[C8H13]+;110.1062:[C8H13]+H+;111.0799:[C7H10O]+H+;119.0843:[C9H12-H]+;121.0645:[C8H11O-2H]+;123.0789:[C8H11O]+;131.0853:[C10H13-2H]+;133.0645:[C9H11O-2H]+;133.1006:[C10H14-H]+;135.1162:[C10H15]+;145.101:[C11H14-H]+;147.1178:[C11H14]+H+;158.1044:[C12H16-2H]+;159.1168:[C12H16-H]+;170.106:[C9H11O3+2H]+H+;171.1158:[C13H17-2H]+;173.095:[C12H15O-2H]+;173.1319:[C13H18-H]+;175.1111:[C12H16O-H]+;184.1204:[C14H18-2H]+;185.0933:[C9H10O4+2H]+H+;185.1317:[C14H18-H]+;186.0949:[C13H16O-2H]+;186.1357:[C14H18]+;196.1199:[C11H13O3+2H]+H+;198.134:[C15H20-2H]+;199.1477:[C15H20-H]+;200.1497:[C15H20]+;205.1148:[C13H16O2]+H+;208.121:[C12H14O3+H]+H+;210.1361:[C12H15O3+2H]+H+;212.1502:[C16H22-2H]+;213.1619:[C16H22-H]+;223.1253:[C13H16O3+2H]+H+;225.1233:[C12H14O4+2H]+H+;226.1648:[C17H24-2H]+;227.1433:[C16H20O-H]+;228.1466:[C16H22O-2H]+;232.1001:[C14H15O3]+H+;236.1511:[C14H17O3+2H]+H+;241.1589:[C17H23O-2H]+;242.1618:[C17H23O-H]+;250.11:[C14H17O4]+H+;253.1582:[C18H23O-2H]+;254.1638:[C18H24O-2H]+;262.1627:[C16H19O3+2H]+H+;267.1726:[C19H24O-H]+;268.1192:[C17H18O3-2H]+;269.1906:[C19H26O-H]+;270.1874:[C19H26O]+;301.1877:[C19H23O3+H]+H+;309.1857:[C21H26O2-H]+;354.2523:[C24H32O2+H]+H+;389.2514:[C27H32O2]+H+;398.2545:[C25H32O4+H]+H+;408.22:[C26H33O4-H]+ UHFFFAOYSA TWVROMMANBHSID 651.0491542444263 81.0691_56.9;83.0489_42.0;91.0542_82.9;93.0695_209.8;95.0854_159.8;107.0852_159.8;109.0649_47.0;109.1026_73.9;110.1062_50.0;111.0799_56.9;119.0843_83.9;121.0645_51.9;123.0789_57.9;131.0853_65.9;133.0645_52.9;133.1006_97.9;135.1162_169.8;145.101_179.8;147.1178_99.9;158.1044_139.9;159.1168_74.9;170.106_99.9;171.1158_73.9;173.095_43.0;173.1319_68.9;175.1111_61.9;184.1204_149.9;185.0933_56.9;185.1317_159.8;186.0949_44.0;186.1357_82.9;196.1199_50.0;198.134_47.0;199.1477_119.9;200.1497_48.0;205.1148_95.9;208.121_65.9;210.1361_129.9;212.1502_45.0;213.1619_48.0;223.1253_329.7;225.1233_40.0;226.1648_60.9;227.1433_209.8;228.1466_139.9;232.1001_70.9;236.1511_109.9;241.1589_43.0;242.1618_42.0;250.11_67.9;253.1582_56.9;254.1638_66.9;262.1627_49.0;267.1726_42.0;268.1192_42.0;269.1906_43.0;270.1874_50.9;301.1877_95.9;309.1857_56.9;354.2523_179.8;389.2514_58.9;398.2545_74.9;408.22_219.8 63 138 753 753_CNP0146577 0.7823801533157241 0.5733142089023299 InChI=1S/C27H36O4/c1-15(2)17-14-27-12-9-20-25(3,10-6-11-26(20,4)24(30)31-5)21(27)13-16(17)22-18(28)7-8-19(29)23(22)27/h7-8,14-16,20-23H,6,9-13H2,1-5H3 1392.0;1056.0;696.0;1492.0;1539.0;1392.0;1592.0;448.0;1492.0;1244.0;1656.0;1044.0;1044.0;1539.0;1492.0;1392.0;1539.0;1439.0;1539.0;1244.0;1492.0;1392.0;1439.0;1392.0;1856.0;1756.0;1492.0;1392.0;1392.0;1492.0;1492.0;1392.0;1492.0;1856.0;1756.0;1539.0;1492.0;796.0;1756.0;1856.0;1244.0;1144.0;1044.0;1291.0;1244.0;1903.0;796.0;1592.0 2 81.0691:[C]([C])([C])[C]=[C][C];83.0489:[C]([C])[C]([C])[C]=O;93.0695:[C]([C])([C])[C]=[C][C][C];95.0854:[C]([C])([C])[C]=[C][C][C];107.0852:[C]1[C][C][C]([C])[C][C]1[C];109.0649:[C]([C])([C])[C][C][C][C]=O;109.1026:[C]1[C][C][C]([C])[C][C]1[C];110.1062:[C]1[C][C][C]([C])[C][C]1[C];111.0799:[C][C][C][C]([C])[C]O[C];121.0645:[C]([C])([C])C(=[C])[C][C][C]=O;123.0789:[C]([C])([C])C(=[C])[C][C][C]=O;135.1162:[C]1[C][C][C]([C])[C]([C][C])[C]1[C];145.101:[C]([C])([C])C1=[C][C]2[C][C][C]1[C][C]2;147.1178:[C]([C])([C])C1=[C][C]2[C][C][C]1[C][C]2;173.095:[C]([C])([C])C1=[C][C]2[C][C][C]1[C]([C]=O)[C]2;175.1111:[C]([C])([C])C1=[C][C]2[C][C][C]1[C]([C]=O)[C]2;185.0933:[C]([C])([C])C1=[C][C]2[C][C][C]1[C][C]2C([C])=O;186.0949:[C]([C])([C])C1=[C][C]2[C][C][C]1[C][C]2C([C])=O;205.1148:[C]([C])([C])C1=[C][C]2[C][C][C]1[C]([C]=O)[C]2[C]=O;211.1099:[C]1=[C][C][C]2[C]3[C][C][C]([C]=C3[C]([C])[C])[C]2C1=O;212.1502:[C]1[C][C][C]([C])[C]2[C][C]3C(=[C]C12[C][C]3)[C]([C])[C];213.1619:[C]1[C][C][C]([C])[C]2[C][C]3C(=[C]C12[C][C]3)[C]([C])[C];225.1233:[C]1=[C][C][C]2[C]3[C][C]C([C])([C]=C3[C]([C])[C])[C]2C1=O;227.1433:[C]1=[C][C][C]2[C]3[C][C]C([C])([C]=C3[C]([C])[C])[C]2C1=O;228.1466:[C]1=[C][C][C]2[C]3[C][C]C([C])([C]=C3[C]([C])[C])[C]2C1=O;241.1589:[C]1=[C][C][C]2[C]3[C][C]C([C][C])([C]=C3[C]([C])[C])[C]2C1=O;242.1618:[C]1[C][C][C]([C])[C]2[C][C]3C(=[C]C12[C][C]3[C]=O)[C]([C])[C];253.1582:[C]1[C][C][C]([C])[C]2[C][C]3C(=[C]C12[C](C([C])=O)[C]3)[C]([C])[C];254.1638:[C]1[C][C][C]([C])[C]2[C][C]3C(=[C]C12[C](C([C])=O)[C]3)[C]([C])[C];262.1627:[C]1[C][C]C([C])([C]2[C][C][C]([C]C12[C])[C][C]=O)C(=O)O[C];264.1824:[C]1[C][C]C([C])([C]2[C][C][C]([C]C12[C])[C][C]=O)C(=O)O[C];267.1726:[C](=[C])C([C]1[C][C]2[C][C]3[C]([C])[C][C][C]C31[C]=C2[C]([C])[C])=O;269.1906:[C](=[C])C([C]1[C][C]2[C][C]3[C]([C])[C][C][C]C31[C]=C2[C]([C])[C])=O;270.1874:[C](=[C])C([C]1[C][C]2[C][C]3[C]([C])[C][C][C]C31[C]=C2[C]([C])[C])=O;293.1891:[C]1=[C][C][C]2[C]3[C][C]4C([C])([C])[C][C][C]C4([C]=C3[C]([C])[C])[C]2C1=O;301.1877:[C](=[C])C([C][C]1[C][C][C]2C([C])([C][C][C]C2([C])C(=O)O[C])[C]1[C])=O;309.1857:[C]1=[C]C([C]2[C]3[C][C]4C([C])([C])[C][C][C]C4([C]=C3[C]([C])[C])[C]2C1=O)=O;317.2251:[C](=[C])C([C]C1([C][C][C]2C([C])([C][C][C]C2([C])C(=O)O[C])[C]1[C])[C])=O;318.2272:[C]1[C][C]C([C])([C]2[C][C]C3([C])[C]([C][C][C]([C]=O)[C]3)C12[C])C(=O)O[C];335.2361:[C](=[C])C([C]1[C][C]2[C][C]3C4([C])[C][C][C][C]([C])[C]4[C][C]C31[C]=C2[C]([C])[C])=O;336.2382:[C](=[C])C([C]1[C][C]2[C][C]3C4([C])[C][C][C][C]([C])[C]4[C][C]C31[C]=C2[C]([C])[C])=O;337.2429:[C](=[C])C([C]1[C][C]2[C][C]3C4([C])[C][C][C][C]([C])[C]4[C][C]C31[C]=C2[C]([C])[C])=O;352.2625:[C]1=[C][C][C]2[C]3[C][C]4C5([C])[C][C][C][C]([C])[C]5[C][C]C4([C]=C3[C]([C])[C])[C]2C1=O;354.2523:[C]1=[C]C([C]2[C]3[C][C]4C([C])([C])[C]([C][C]C4([C]=C3[C]([C])[C])[C]2C1=O)[C]([C])[C])=O;370.2754:[C]1[C][C]C([C])([C]2[C][C]C34[C]=C([C]([C])[C])[C]([C][C]3C12[C])[C][C]4[C][C])C(=O)O[C];372.2585:[C]1[C][C]C([C])([C]2[C][C]C34[C]=C([C]([C])[C])[C]([C][C]3C12[C])[C]([C]=O)[C]4)C(=O)O[C];398.2545:[C]1[C][C]C([C])([C]2[C][C]C34[C]=C([C]([C])[C])[C]([C][C]3C12[C])[C]([C]=O)[C]4[C]=O)C(=O)O[C];408.22:[C]1=[C]C([C]2[C]3[C][C]4C5([C])[C][C][C]C([C])([C]5[C][C]C4([C]=C3[C][C])[C]2C1=O)C(=O)O[C])=O 424.261359632 CNP0120806 C27H36O4 81.0691:[C6H8]+H+;83.0489:[C5H6O]+H+;93.0695:[C7H10-H]+;95.0854:[C7H10]+H+;107.0852:[C8H13-2H]+;109.0649:[C7H9O]+;109.1026:[C8H13]+;110.1062:[C8H13]+H+;111.0799:[C7H12O-H]+;121.0645:[C8H10O-H]+;123.0789:[C8H10O]+H+;135.1162:[C10H17-2H]+;145.101:[C11H14-H]+;147.1178:[C11H14]+H+;173.095:[C12H14O-H]+;175.1111:[C12H14O]+H+;185.0933:[C13H15O-2H]+;186.0949:[C13H15O-H]+;205.1148:[C13H14O2+2H]+H+;211.1099:[C15H16O-H]+;212.1502:[C16H22-2H]+;213.1619:[C16H22-H]+;225.1233:[C16H18O-H]+;227.1433:[C16H18O]+H+;228.1466:[C16H18O+H]+H+;241.1589:[C17H20O]+H+;242.1618:[C17H22O]+;253.1582:[C18H23O-2H]+;254.1638:[C18H23O-H]+;262.1627:[C16H22O3]+;264.1824:[C16H22O3+H]+H+;267.1726:[C19H24O-H]+;269.1906:[C19H24O]+H+;270.1874:[C19H24O+H]+H+;293.1891:[C21H26O-H]+;301.1877:[C19H26O3-H]+;309.1857:[C21H26O2-H]+;317.2251:[C20H27O3+H]+H+;318.2272:[C20H27O3+2H]+H+;335.2361:[C24H33O-2H]+;336.2382:[C24H33O-H]+;337.2429:[C24H33O]+;352.2625:[C25H33O+2H]+H+;354.2523:[C24H31O2+2H]+H+;370.2754:[C25H35O2+2H]+H+;372.2585:[C24H34O3+H]+H+;398.2545:[C25H34O4]+;408.22:[C26H33O4-H]+ UHFFFAOYSA UOJAWWVICMBLAC 649.4081193649819 81.0691_56.9;83.0489_42.0;93.0695_209.8;95.0854_159.8;107.0852_159.8;109.0649_47.0;109.1026_73.9;110.1062_50.0;111.0799_56.9;121.0645_51.9;123.0789_57.9;135.1162_169.8;145.101_179.8;147.1178_99.9;173.095_43.0;175.1111_61.9;185.0933_56.9;186.0949_44.0;205.1148_95.9;211.1099_64.9;212.1502_45.0;213.1619_48.0;225.1233_40.0;227.1433_209.8;228.1466_139.9;241.1589_43.0;242.1618_42.0;253.1582_56.9;254.1638_66.9;262.1627_49.0;264.1824_41.0;267.1726_42.0;269.1906_43.0;270.1874_50.9;293.1891_43.0;301.1877_95.9;309.1857_56.9;317.2251_57.9;318.2272_109.9;335.2361_289.7;336.2382_549.5;337.2429_67.9;352.2625_90.9;354.2523_179.8;370.2754_99.9;372.2585_54.9;398.2545_74.9;408.22_219.8 48 138 753 753_CNP0120806 0.8858376059100103 0.5685891057123722 InChI=1S/C27H36O4/c1-19(2)9-6-13-23(27(30)31)14-8-12-20(3)10-7-11-21(4)15-16-24-18-25(28)22(5)17-26(24)29/h9-10,14-15,17-18H,6-8,11-13,16H2,1-5H3,(H,30,31) 796.0;1060.0;1244.0;960.0;1044.0;796.0;448.0;696.0;1144.0;696.0;796.0;1508.0;896.0;1044.0;972.0;908.0;896.0;696.0;1244.0;1044.0;1244.0;1091.0;896.0;1044.0;1291.0;1191.0;1508.0;448.0;1291.0;1091.0;1091.0;1091.0;1091.0;1291.0;1191.0;1408.0;1455.0;908.0;808.0;1044.0;696.0;1508.0;1508.0;1408.0;1308.0;1144.0;1508.0;1903.0;1203.0 2 81.0691:[C]([C])C([C])=[C][C];83.0489:C([C])(=[C])C([C])=O;91.0542:[C]([C]=C([C])[C])[C]=[C];93.0695:[C]([C]=C([C])[C])[C]=[C];95.0854:[C]([C][C])=C([C])[C][C];107.0852:[C]([C][C][C]=[C])=C([C])[C];109.0649:[C]([C])=[C]C(C([C])=[C])=O;109.1026:[C]([C][C]C([C])=[C])=[C][C];110.1062:[C]([C][C]C([C])=[C])=[C][C];111.0799:[C]([C]=C([C])[C])[C][C]=O;119.0843:[C]([C][C][C]=[C][C])=C([C])[C];121.0645:[C]([C]=C([C])[C])C(=[C])[C]=O;123.0789:[C]([C][C][C][C]=O)=C([C])[C];133.0645:[C]([C][C]C(=[C])[C]=O)=C([C])[C];133.1006:[C]([C][C][C]=[C][C][C])=C([C])[C];135.1162:[C]([C][C][C]=[C][C][C])=C([C])[C];145.101:[C]([C][C]C([C])=[C][C][C]=[C])=[C][C];147.1178:[C]([C][C]C([C])=[C][C][C]=[C])=[C][C];159.1168:[C]([C][C]C([C])=[C][C][C]=[C])=C([C])[C];173.095:[C]([C]=C([C])[C])C1=[C][C]C([C])=[C]C1=O;173.1319:[C]([C][C][C]=[C][C][C]C([C])=[C])=C([C])[C];175.1111:[C]([C])C([C])=[C][C]C(=[C])C([C]=[C][C])=O;185.0933:[C]([C])C([C])=[C][C]C1=[C][C]C([C])=[C]C1=O;186.0949:[C]([C])C([C])=[C][C]C1=[C][C]C([C])=[C]C1=O;186.1357:[C]([C][C]C([C])=[C][C][C]=[C])=C([C])[C][C][C];205.1148:[C]([C])C([C])=[C][C]C1=[C]C(C([C])=[C]C1=O)=O;225.1233:[C]([C][C]C([C])=[C][C]C1=[C][C]C([C])=[C]C1=O)=[C][C];227.1433:[C]([C][C]C([C])=[C][C]C1=[C][C]C([C])=[C]C1=O)=[C][C];228.1466:[C]([C][C]C([C])=[C][C]C1=[C][C]C([C])=[C]C1=O)=[C][C];241.1589:[C]([C][C]C([C])=[C][C]C1=[C][C]C([C])=[C]C1=O)=C([C])[C];242.1618:[C]([C][C]C([C])=[C][C]C1=[C][C]C([C])=[C]C1=O)=C([C])[C];253.1582:[C]([C][C]C([C])=[C][C]C1=[C][C]C([C])=[C]C1=O)=C([C])[C][C];254.1638:[C]([C][C]C([C])=[C][C]C1=[C][C]C([C])=[C]C1=O)=C([C])[C][C];262.1627:[C]([C][C]C([C])=[C][C][C][C]=O)=C([C])[C][C][C]=[C]C(=O)[O];267.1726:[C]([C][C]C([C])=[C][C]C1=[C][C]C([C])=[C]C1=O)=C([C])[C][C][C];269.1906:[C]([C][C]C(=[C][C][C]C([C])=[C][C][C]C([C])=[C])[C]=O)=C([C])[C];270.1874:[C]([C][C]C(=[C][C][C]C([C])=[C][C][C]C([C])=[C])[C]=O)=C([C])[C];301.1877:[C]([C][C]C([C])=[C][C]C(=[C])[C]=O)=C([C])[C][C][C]=C([C][C])C(=O)[O];309.1857:[C]([C][C]C([C])=[C][C]C1=[C]C(C([C])=[C]C1=O)=O)=C([C])[C][C][C]=[C][C];317.2251:[C]([C][C]C([C])=[C][C]C(=[C])C([C])=O)=C([C])[C][C][C]=C([C][C])C(=O)[O];335.2361:[C]([C][C][C]=[C][C][C]C([C])=[C][C][C]C([C])=[C][C][C]=[C]C([C][C])=O)=C([C])[C];336.2382:[C]([C][C][C]=[C][C][C]C([C])=[C][C][C]C([C])=[C][C][C]=[C]C([C][C])=O)=C([C])[C];337.2429:[C]([C][C][C]=[C][C][C]C([C])=[C][C][C]C([C])=[C][C][C]=[C]C([C][C])=O)=C([C])[C];352.2625:[C]([C][C][C]=[C][C][C]C([C])=[C][C][C]C([C])=[C][C]C(=[C])C([C]=[C][C])=O)=C([C])[C];354.2523:[C]([C][C][C]=[C][C][C]C([C])=[C][C][C]C([C])=[C][C]C(=[C][C]=O)C([C])=O)=C([C])[C];370.2754:[C]([C][C]C(=[C][C][C]C([C])=[C][C][C]C([C])=[C][C][C]=[C][C][C][C])C(=O)[O])=C([C])[C];389.2514:[C]([C][C]C(=[C][C][C]C([C])=[C][C][C]C([C])=[C][C]C1=[C][C]C([C])=[C]C1=O)[C]=O)=C([C])[C];398.2545:[C]([C][C]C(=[C][C][C]C([C])=[C][C][C]C([C])=[C][C]C(=[C][C]=O)C([C])=O)C(=O)[O])=C([C])[C];408.22:[C]([C][C]C(=[C][C][C]C([C])=[C][C][C]C([C])=[C][C]C1=[C]C(C([C])=[C]C1=O)=O)C(=O)[O])=[C][C] 424.261359632 CNP0143533 C27H36O4 81.0691:[C6H10-H]+;83.0489:[C5H5O+H]+H+;91.0542:[C7H9-2H]+;93.0695:[C7H9]+;95.0854:[C7H12-H]+;107.0852:[C8H11]+;109.0649:[C7H7O+H]+H+;109.1026:[C8H12]+H+;110.1062:[C8H12+H]+H+;111.0799:[C7H8O+2H]+H+;119.0843:[C9H13-2H]+;121.0645:[C8H9O]+;123.0789:[C8H10O]+H+;133.0645:[C9H11O-2H]+;133.1006:[C10H15-2H]+;135.1162:[C10H15]+;145.101:[C11H15-2H]+;147.1178:[C11H15]+;159.1168:[C12H17-2H]+;173.095:[C12H13O]+;173.1319:[C13H19-2H]+;175.1111:[C12H15O]+;185.0933:[C13H15O-2H]+;186.0949:[C13H15O-H]+;186.1357:[C14H20-2H]+;205.1148:[C13H15O2+H]+H+;225.1233:[C16H19O-2H]+;227.1433:[C16H19O]+;228.1466:[C16H19O]+H+;241.1589:[C17H21O]+;242.1618:[C17H21O]+H+;253.1582:[C18H23O-2H]+;254.1638:[C18H23O-H]+;262.1627:[C16H20O3+H]+H+;267.1726:[C19H24O-H]+;269.1906:[C19H27O-2H]+;270.1874:[C19H27O-H]+;301.1877:[C19H25O3]+;309.1857:[C21H25O2]+;317.2251:[C20H26O3+2H]+H+;335.2361:[C24H33O-2H]+;336.2382:[C24H33O-H]+;337.2429:[C24H33O]+;352.2625:[C25H34O+H]+H+;354.2523:[C24H31O2+2H]+H+;370.2754:[C25H35O2+2H]+H+;389.2514:[C27H34O2-H]+;398.2545:[C25H33O4]+H+;408.22:[C26H33O4-H]+ UHFFFAOYSA MMLRYQXCAKDHJW 644.0558704083916 81.0691_56.9;83.0489_42.0;91.0542_82.9;93.0695_209.8;95.0854_159.8;107.0852_159.8;109.0649_47.0;109.1026_73.9;110.1062_50.0;111.0799_56.9;119.0843_83.9;121.0645_51.9;123.0789_57.9;133.0645_52.9;133.1006_97.9;135.1162_169.8;145.101_179.8;147.1178_99.9;159.1168_74.9;173.095_43.0;173.1319_68.9;175.1111_61.9;185.0933_56.9;186.0949_44.0;186.1357_82.9;205.1148_95.9;225.1233_40.0;227.1433_209.8;228.1466_139.9;241.1589_43.0;242.1618_42.0;253.1582_56.9;254.1638_66.9;262.1627_49.0;267.1726_42.0;269.1906_43.0;270.1874_50.9;301.1877_95.9;309.1857_56.9;317.2251_57.9;335.2361_289.7;336.2382_549.5;337.2429_67.9;352.2625_90.9;354.2523_179.8;370.2754_99.9;389.2514_58.9;398.2545_74.9;408.22_219.8 49 138 753 753_CNP0143533 0.7990363293595131 0.56252227974302 InChI=1S/C27H36O4/c1-17(10-11-23(30)31)8-7-9-18(2)24-19(28)16-21-26(5)15-13-22(29)25(3,4)20(26)12-14-27(21,24)6/h7-11,20-21H,12-16H2,1-6H3,(H,30,31) 1060.0;796.0;696.0;796.0;796.0;1244.0;1060.0;448.0;1144.0;1144.0;1424.0;1392.0;1044.0;1160.0;960.0;808.0;1044.0;1144.0;1044.0;1044.0;1044.0;1144.0;1144.0;1539.0;1392.0;1044.0;1144.0;1244.0;1144.0;1044.0;1044.0;1244.0;1044.0;1044.0;1244.0;1144.0;1144.0;1492.0;1056.0;1144.0;1044.0;1044.0;1144.0;348.0;1203.0;1492.0 2 81.0691:[C]([C]=[C])=C([C])[C];83.0489:C([C])([C]([C])[C])=O;91.0542:[C]([C]=[C])=C([C])[C]=[C];93.0695:[C]([C]=[C])=C([C])[C]=[C];95.0854:[C]([C]=[C][C][C])=[C][C];107.0852:[C]([C]=[C]C([C])=[C])=[C][C];109.0649:[C](=[C])C([C])=[C]C([C])=O;109.1026:[C]([C]=[C][C][C])=C([C])[C];110.1062:[C][C][C]([C]([C])[C])[C][C];111.0799:[C]([C])C([C])([C])C([C])=O;117.0692:[C]([C]=[C][C][C])=C([C])[C]=[C];119.0843:[C]([C]=[C][C][C])=C([C])[C]=[C];121.0645:[C]([C]=[C])=C([C])[C]=[C][C]=O;123.0789:[C]1[C]C([C]([C])[C][C]1[C])=O;131.0853:[C]([C]=[C]C([C])=[C])=C([C])[C]=[C];133.0645:[C]([C]=[C]C([C])=[C][C]=O)=[C][C];133.1006:[C]([C]=[C]C([C])=[C])=C([C])[C]=[C];135.1162:[C]1[C][C]C([C])([C])[C]([C])[C]1[C];173.095:[C]([C]=[C]C([C])=[C]C([C])=O)=C([C])[C]=[C];175.1111:[C](=[C])C([C])=C1C([C][C]C1([C])[C][C])=O;185.0933:[C]([C]=[C]C([C])=C1C([C][C][C]1[C])=O)=[C][C];186.0949:[C]([C]=[C]C([C])=C1C([C][C][C]1[C])=O)=[C][C];205.1148:[C]([C]=[C]C([C])=[C][C][C])=C([C])[C]=[C]C(=O)[O];211.1099:[C]([C]=[C]C([C])=C1C([C][C][C]1[C])=O)=C([C])[C]=[C];225.1233:[C]([C]=[C]C([C])=C1C([C][C]C1([C])[C])=O)=C([C])[C]=[C];227.1433:[C]([C]=[C]C([C])=C1C([C][C]C1([C])[C])=O)=C([C])[C]=[C];228.1466:[C](=[C])C([C])=C1C([C][C]2C([C])([C])[C][C][C]C21[C])=O;232.1001:[C]([C]=[C]C([C])=[C]C([C][C])=O)=C([C])[C]=[C]C(=O)[O];241.1589:[C]([C]=[C]C([C])=C1C([C][C]C1([C])[C][C])=O)=C([C])[C]=[C];242.1618:[C](=[C])C([C])=C1C([C][C]2C([C])([C][C])[C][C][C]C21[C])=O;253.1582:[C]([C]=[C]C([C])=C1C([C][C]2[C]([C])[C][C][C]C21[C])=O)=[C][C];254.1638:[C]([C]=[C]C([C])=C1C([C][C]2[C]([C])[C][C][C]C21[C])=O)=[C][C];267.1726:[C]([C]=[C]C([C])=C1C([C][C]2C([C])([C])[C][C][C]C21[C])=O)=[C][C];269.1906:[C]([C]=[C]C([C])=C1C([C][C]2C([C])([C])[C][C][C]C21[C])=O)=[C][C];270.1874:[C]([C]=[C]C([C])=C1C([C][C]2C([C])([C])[C][C][C]C21[C])=O)=[C][C];293.1891:[C]([C]=[C]C([C])=C1C([C][C]2C([C])([C])[C][C][C]C21[C])=O)=C([C])[C]=[C];301.1877:[C]([C]=[C]C([C])=C([C]=O)C([C])([C])[C]([C])[C][C])=C([C])[C]=[C]C(=O)[O];309.1857:[C]([C]=[C]C([C])=C1C([C][C]2[C]([C])[C][C][C]C21[C])=O)=C([C])[C]=[C][C]=O;335.2361:[C]([C]=[C]C([C])=C1C([C][C]2C([C])([C])[C]([C][C]C21[C])[C]([C])[C])=O)=C([C])[C]=[C];336.2382:[C]([C]=[C]C([C])=C1C([C][C]2C([C])([C])[C]([C][C]C21[C])[C]([C])[C])=O)=C([C])[C]=[C];337.2429:[C]([C]=[C]C([C])=C1C([C][C]2C([C])([C])[C]([C][C]C21[C])[C]([C])[C])=O)=C([C])[C]=[C];352.2625:[C]([C]=[C]C([C])=[C]C1([C])[C][C][C]2C([C])([C])C([C][C]C2([C])[C]1[C])=O)=C([C])[C]=[C];354.2523:[C]([C]=[C]C([C])=C1C([C][C]2C3([C])[C][C]C(C([C])([C])[C]3[C][C]C21[C])=O)=O)=[C][C];389.2514:[C]([C]=[C]C([C])=C1[C][C][C]2C3([C])[C][C]C(C([C])([C])[C]3[C][C]C21[C])=O)=C([C])[C]=[C][C]=O;398.2545:[C]([C]=[C]C([C])=C1C([C][C](C2([C])[C][C]C(C([C])([C])[C]2)=O)[C]1[C])=O)=C([C])[C]=[C]C(=O)[O];408.22:[C]([C]=[C]C([C])=C1C([C][C]2C3([C])[C][C]C(C([C])([C])[C]3[C][C]C21[C])=O)=O)=[C][C]=[C]C(=O)[O] 424.261359632 CNP0247396 C27H36O4 81.0691:[C6H7+H]+H+;83.0489:[C5H8O-H]+;91.0542:[C7H7]+;93.0695:[C7H7+H]+H+;95.0854:[C7H9+H]+H+;107.0852:[C8H9+H]+H+;109.0649:[C7H7O+H]+H+;109.1026:[C8H10+2H]+H+;110.1062:[C8H14]+;111.0799:[C7H11O]+;117.0692:[C9H11-2H]+;119.0843:[C9H11]+;121.0645:[C8H7O+H]+H+;123.0789:[C8H11O]+;131.0853:[C10H11]+;133.0645:[C9H9O]+;133.1006:[C10H11+H]+H+;135.1162:[C10H16-H]+;173.095:[C12H12O]+H+;175.1111:[C12H15O]+;185.0933:[C13H15O-2H]+;186.0949:[C13H15O-H]+;205.1148:[C13H15O2+H]+H+;211.1099:[C15H17O-2H]+;225.1233:[C16H18O-H]+;227.1433:[C16H18O]+H+;228.1466:[C16H21O-H]+;232.1001:[C14H15O3]+H+;241.1589:[C17H20O]+H+;242.1618:[C17H23O-H]+;253.1582:[C18H23O-2H]+;254.1638:[C18H23O-H]+;267.1726:[C19H25O-2H]+;269.1906:[C19H25O]+;270.1874:[C19H25O]+H+;293.1891:[C21H26O-H]+;301.1877:[C19H23O3+H]+H+;309.1857:[C21H24O2]+H+;335.2361:[C24H32O-H]+;336.2382:[C24H32O]+;337.2429:[C24H32O]+H+;352.2625:[C25H34O+H]+H+;354.2523:[C24H33O2]+H+;389.2514:[C27H34O2-H]+;398.2545:[C25H32O4+H]+H+;408.22:[C26H33O4-H]+ UHFFFAOYSA UYRFYSXXHBUZRL 637.1838166862016 81.0691_56.9;83.0489_42.0;91.0542_82.9;93.0695_209.8;95.0854_159.8;107.0852_159.8;109.0649_47.0;109.1026_73.9;110.1062_50.0;111.0799_56.9;117.0692_91.9;119.0843_83.9;121.0645_51.9;123.0789_57.9;131.0853_65.9;133.0645_52.9;133.1006_97.9;135.1162_169.8;173.095_43.0;175.1111_61.9;185.0933_56.9;186.0949_44.0;205.1148_95.9;211.1099_64.9;225.1233_40.0;227.1433_209.8;228.1466_139.9;232.1001_70.9;241.1589_43.0;242.1618_42.0;253.1582_56.9;254.1638_66.9;267.1726_42.0;269.1906_43.0;270.1874_50.9;293.1891_43.0;301.1877_95.9;309.1857_56.9;335.2361_289.7;336.2382_549.5;337.2429_67.9;352.2625_90.9;354.2523_179.8;389.2514_58.9;398.2545_74.9;408.22_219.8 46 138 753 753_CNP0247396 0.8402484493415113 0.5510512417977117 InChI=1S/C27H36O4/c1-19(13-16-28)11-12-22-20(2)17-23(31-25(30)21-9-6-5-7-10-21)24-26(3,18-29)14-8-15-27(22,24)4/h5-7,9-10,13,16,22-24,29H,2,8,11-12,14-15,17-18H2,1,3-4H3 1044.0;348.0;1203.0;1144.0;696.0;1408.0;1308.0;1044.0;448.0;1044.0;796.0;1044.0;1144.0;696.0;1920.0;1244.0;1044.0;2020.0;1144.0;1244.0;1539.0;1439.0;1756.0;1144.0;1244.0;796.0;896.0;696.0;1492.0;1144.0;908.0;1056.0;1056.0;1044.0;696.0;796.0;460.0;896.0;1160.0;1144.0;1044.0;1244.0;1244.0;1203.0;1044.0 2 81.0691:[C]([C]C([C])=[C])[C];83.0489:[C]([C]=C([C])[C])=O;91.0542:[c]1[c][c][c]c([c]1)[C];93.0695:[C]([C][C][C])[C][C]=[C];95.0854:[C]([C][C][C])[C][C]=[C];107.0852:[C]([C]C([C])=[C])[C][C]=[C];109.0649:[C]([C]C([C])=[C][C]=O)[C];109.1026:[C]1[C][C][C]([C])[C][C]1[C];110.1062:[C]1[C][C][C]([C])[C][C]1[C];111.0799:[C]([C]C([C])=[C][C]=O)[C];119.0843:[C]([C]C([C])=[C])[C]C(=[C])[C];121.0645:[C]([C][C]=[C][C]=O)[C][C]=[C];123.0789:[C]([C][C]=[C][C]=O)[C][C]=[C];133.0645:[C]([C][C]=[C][C]=O)[C]C(=[C])[C];133.1006:[C]([C]C([C])=[C][C])[C]C(=[C])[C];135.1162:[C]([C]C([C])=[C][C])[C]C(=[C])[C];175.1111:[C]([C]C([C])=[C][C]=O)[C]([C]=[C])[C]([C])[C];196.1199:[C]1[C][C][C]([C])[C]([C]O[C]=O)C1([C])[C][O];198.134:[C]1[C][C][C]([C])[C]([C]O[C]=O)C1([C])[C][O];200.1497:[C]1[C][C][C]([C])[C]([C]O[C]=O)C1([C])[C][O];208.121:[C]([C]C([C])=[C][C]=O)[C]C(=[C])[C][C]O[C]=O;210.1361:[C]1[C][C][C]([C])[C]([C]([C])O[C]=O)C1([C])[C][O];212.1502:[C]1[C][C][C]([C])[C]([C]([C])O[C]=O)C1([C])[C][O];223.1253:[C]1[C][C][C]([C])[C]([C]OC([c][c])=O)C1([C])[C][O];224.1516:[C]1[C][C][C]([C])[C]([C]OC([c][c])=O)C1([C])[C][O];232.1001:[c]([c])[c]c([c][c])C(=O)O[C]([C])[C]C([C])([C])[C][O];236.1511:[C]1[C][C][C]([C])[C]([C]([C][C]=[C])O[C]=O)C1([C])[C][O];242.1618:[C]([C]C([C])=[C][C]=O)[C]([C]=[C])C1([C])[C][C][C][C]([C])[C]1;252.1833:[C]1[C][C]C2([C])[C]C(=[C])[C][C]([C]2C1([C])[C][O])O[C]=O;262.1627:[C]1[C][C]C2([C])[C]([C])C(=[C])[C][C]([C]2C1([C])[C][O])O[C]=O;264.1824:[C]1[C][C]C2([C])[C]([C])C(=[C])[C][C]([C]2C1([C])[C][O])O[C]=O;268.1192:[c]1[c][c][c]c([c]1)C(=O)O[C][C]C(=[C])[C][C][C][C]=[C][C]=O;270.1874:[C]([C]C([C])=[C][C]=O)[C]1C(=[C])[C][C][C]2[C]([C])[C][C][C]C12[C];292.2106:[C]([C]C([C])=[C][C]=O)[C]1C(=[C])[C][C]([C](C([C])([C])[C][O])[C]1[C])[O];294.2272:[C]([C]C([C])=[C][C]=O)[C]C1([C])[C][C][C]C([C])([C][O])[C]1[C]([C])[O];301.1877:[c]1[c][c][c]c([c]1)C(=O)O[C][C]2C([C])([C][C][C]C2([C])[C][C])[C][O];309.1857:[c]1[c][c][c]c([c]1)C(=O)O[C]2[C]C(=[C])[C]([C])C3([C])[C][C][C][C]([C])[C]23;317.2251:[C]([C]C([C])=[C])[C]1C(=[C])[C][C]([C]2C([C])([C][C][C]C12[C])[C][O])O[C]=O;318.2272:[C]([C]C([C])=[C][C]=O)[C]1C(=[C])[C][C]([C]2C([C])([C][C][C]C12[C])[C][O])[O];335.2361:[C]([C][C]=[C][C]=O)[C]1C(=[C])[C][C]([C]2C([C])([C][C][C]C12[C])[C][O])O[C]=O;336.2382:[C]([C]C([C])=[C][C]=O)[C]1[C][C][C]([C]2C([C])([C][C][C]C12[C])[C][O])O[C]=O;372.2585:[c]1[c][c][c]c([c]1)C(=O)O[C]([C])[C]2C([C])([C][C][C]C2([C])[C][C][C]C([C])=[C])[C][O];389.2514:[c]1[c][c][c]c([c]1)C(=O)O[C]2[C]C(=[C])[C]([C][C]C([C])=[C][C])C3([C])[C][C][C]C([C])([C])[C]23;398.2545:[c]1[c][c][c]c([c]1)C(=O)O[C]([C])[C]2C([C])([C][C][C]C2([C])[C][C][C]C([C])=[C][C]=O)[C][O];408.22:[c]1[c][c][c]c([c]1)C(=O)O[C]2[C]C(=[C])[C]([C][C][C]=[C][C]=O)C3([C])[C][C][C]C([C])([C][O])[C]23 424.261359632 CNP0181075 C27H36O4 81.0691:[C6H9]+;83.0489:[C5H7O]+;91.0542:[C7H5+H]+H+;93.0695:[C7H10-H]+;95.0854:[C7H10]+H+;107.0852:[C8H11]+;109.0649:[C7H10O-H]+;109.1026:[C8H12]+H+;110.1062:[C8H12+H]+H+;111.0799:[C7H10O]+H+;119.0843:[C9H13-2H]+;121.0645:[C8H9O]+;123.0789:[C8H9O+H]+H+;133.0645:[C9H11O-2H]+;133.1006:[C10H14-H]+;135.1162:[C10H14]+H+;175.1111:[C12H16O-H]+;196.1199:[C11H17O3-H]+;198.134:[C11H17O3]+H+;200.1497:[C11H17O3+2H]+H+;208.121:[C12H15O3]+H+;210.1361:[C12H19O3-H]+;212.1502:[C12H19O3]+H+;223.1253:[C13H18O3]+H+;224.1516:[C13H18O3+H]+H+;232.1001:[C14H17O3-H]+;236.1511:[C14H21O3-H]+;242.1618:[C17H24O-2H]+;252.1833:[C15H22O3+H]+H+;262.1627:[C16H24O3-2H]+;264.1824:[C16H24O3]+;268.1192:[C17H17O3-H]+;270.1874:[C19H28O-2H]+;292.2106:[C18H27O3]+H+;294.2272:[C18H29O3]+H+;301.1877:[C19H25O3]+;309.1857:[C21H25O2]+;317.2251:[C20H30O3-H]+;318.2272:[C20H31O3-H]+;335.2361:[C20H28O4+2H]+H+;336.2382:[C20H29O4+2H]+H+;372.2585:[C24H33O3+2H]+H+;389.2514:[C27H34O2-H]+;398.2545:[C25H34O4]+;408.22:[C26H33O4-H]+ UHFFFAOYSA IQFDAOLIRBRVJU 624.1902695813956 81.0691_56.9;83.0489_42.0;91.0542_82.9;93.0695_209.8;95.0854_159.8;107.0852_159.8;109.0649_47.0;109.1026_73.9;110.1062_50.0;111.0799_56.9;119.0843_83.9;121.0645_51.9;123.0789_57.9;133.0645_52.9;133.1006_97.9;135.1162_169.8;175.1111_61.9;196.1199_50.0;198.134_47.0;200.1497_48.0;208.121_65.9;210.1361_129.9;212.1502_45.0;223.1253_329.7;224.1516_53.9;232.1001_70.9;236.1511_109.9;242.1618_42.0;252.1833_50.0;262.1627_49.0;264.1824_41.0;268.1192_42.0;270.1874_50.9;292.2106_65.9;294.2272_54.9;301.1877_95.9;309.1857_56.9;317.2251_57.9;318.2272_109.9;335.2361_289.7;336.2382_549.5;372.2585_54.9;389.2514_58.9;398.2545_74.9;408.22_219.8 45 138 753 753_CNP0181075 0.7616215426050429 0.5479376125695584 InChI=1S/C27H36O4/c1-18(7-6-8-19(2)13-26-14-21(4)17-31-26)11-24(28)12-20(3)9-10-23-16-25(29)15-22(5)27(23)30/h8-9,11,14-17,24,28-30H,6-7,10,12-13H2,1-5H3 796.0;448.0;1772.0;1224.0;1160.0;960.0;448.0;796.0;1060.0;696.0;796.0;796.0;2034.0;1803.0;696.0;612.0;2034.0;796.0;1803.0;1703.0;1903.0;1703.0;2167.0;708.0;1803.0;908.0;1772.0;2034.0;896.0;1934.0;1672.0;808.0;796.0;1672.0;448.0;1772.0;908.0;808.0;1772.0;712.0;1772.0;1172.0;348.0;1672.0;908.0;708.0;708.0;1772.0;1784.0;712.0;908.0;896.0;1672.0;1784.0;720.0 2 81.0691:[C][C][C]=C([C])[C];83.0489:c1([C])[c][c]o[c]1;91.0542:[C]([C]=C([C])[C])[c][c];93.0695:[C]([C][C]=[C][C])[C][C];95.0854:[C]([C][C]=[C][C])[C][C];107.0852:[C]([C][C]=[C][C])C([C])=[C];109.0649:[C][C]c1[c]c([C])[c]o1;109.1026:[C]([C][C]=[C][C])C([C])=[C];110.1062:[C]([C][C]=[C][C])C([C])=[C];111.0799:[C]([C])C([C])=[C][C]([C])[O];117.0692:C([C])(=[C])[C][c][c]c([C])[c];119.0843:[C]([C])=C([C])[C][c][c][c][C];121.0645:[C](=[C])[C]c1[c]c([C])[c]o1;123.0789:[C]([C])[C]c1[c]c([C])[c]o1;131.0853:[C]([C])=C([C])[C][c][c]c([C])[c];133.0645:[C]([C])=[C][C]c1[c]c([C])[c]o1;133.1006:[C][C][C]=C([C])[C][c][c][c][C];135.1162:[C][C][C]=C([C])[C][c][c][c][C];145.101:[C]([C][C]=C([C])[C][c][c])C([C])=[C];147.1178:[C]([C][C]=C([C])[C][c][c])C([C])=[C];159.1168:[C]([C][C]=C([C])[C][c][c][c][C])[C][C];173.095:[C]([C]=C([C])[C])c1[c][c][c]c([C])c1[O];173.1319:[C]([C][C]=C([C])[C][c][c][c][C])C([C])=[C];175.1111:[C]([C]=C([C])[C])c1[c][c][c]c([C])c1[O];184.1204:[C]([C]=C([C])[C][C][O])c([c][c][O])[c][O];185.1317:[C]([C][C]=C([C])[C][c][c]c([C])[c])C([C])=[C];186.0949:[C]([C][C]=C([C])[C]c1[c]c([C])[c]o1)[C]=[C];186.1357:[C]([C][C]=C([C])[C][c][c]c([C])[c])C([C])=[C];196.1199:[C]([C]=C([C])[C][C][O])c([c]c([c])[O])[c][O];205.1148:[C]([C]=C([C])[C][C])c1[c]c([c]c([C])c1[O])[O];208.121:[C]([C]=[C][C][C][O])c1[c]c([c]c([C])c1[O])[O];210.1361:[C]([C]=C([C])[C][C][O])c([c][c][O])c([c][C])[O];223.1253:[C]([C]=C([C])[C][C][O])c1[c]c([c]c([C])c1[O])[O];224.1516:[C]([C]=C([C])[C][C]([C]=[C][C])[O])c([c][c][O])[c][O];227.1433:[C]([C][C]=C([C])[C]c1[c]c([C])[c]o1)C([C])=[C][C][C];228.1466:[C]([C][C]=C([C])[C]c1[c]c([C])[c]o1)C([C])=[C][C][C];232.1001:[C]([C]=C([C])[C][C]([C]=[C][C])[O])c([c]c([c])[O])[c][O];236.1511:[C]([C]=C([C])[C][C]([C])[O])c1[c]c([c]c([C])c1[O])[O];252.1833:[C]([C])C([C])=[C][C]([C]C([C])=[C][C]c([c][c][O])[c][O])[O];254.1638:[C]([C][C]=C([C])[C]c1[c]c([C])[c]o1)C([C])=[C][C][C][C][C];262.1627:[C]([C]=C([C])[C][C]([C]=[C][C])[O])c1[c]c([c]c([C])c1[O])[O];264.1824:[C]([C]=C([C])[C][C]([C]=C([C])[C])[O])c([c][c][O])c([c][C])[O];267.1726:[C]([C][C]=C([C])[C]c1[c]c([C])[c]o1)C([C])=[C][C][C]C([C])=[C];269.1906:[C]([C][C]=C([C])[C]c1[c]c([C])[c]o1)C([C])=[C][C][C]C([C])=[C];270.1874:[C]([C][C]=C([C])[C]c1[c]c([C])[c]o1)C([C])=[C][C][C]C([C])=[C];292.2106:[C]([C][C]=[C][C])C([C])=[C][C]([C]C([C])=[C][C]c([c][c][O])[c][O])[O];293.1891:[C]([C][C]=C([C])[C]c1[c]c([C])[c]o1)C([C])=[C][C][C]C([C])=[C][C][c];301.1877:[C]([C][C])C([C])=[C][C]([C]C([C])=[C][C]c1[c]c([c]c([C])c1[O])[O])[O];309.1857:[C]([C][C]=[C][C])C([C])=[C][C][C]C([C])=[C][C]c1[c]c([c]c([C])c1[O])[O];317.2251:[C]([C][C]=[C][C])[C]=[C][C]([C]C([C])=[C][C]c1[c]c([c]c([C])c1[O])[O])[O];318.2272:[C]([C][C]=[C][C])C([C])=[C][C]([C]C([C])=[C][C]c([c][c][O])c([c][C])[O])[O];354.2523:[C]([C][C]=C([C])[C]c1[c]c([C])[c]o1)C([C])=[C][C][C]C([C])=[C][C][c]c([c][C])[O];389.2514:[C]([C][C]=C([C])[C]c1[c]c([C])[c]o1)C([C])=[C][C][C]C([C])=[C][C]c2[c][c][c]c([C])c2[O];398.2545:[C]([C][C]=C([C])[C]c([c])o[c])C([C])=[C][C]([C]C([C])=[C][C]c1[c]c([c]c([C])c1[O])[O])[O];408.22:[C]([C][C]=C([C])[C]c1[c]c([C])[c]o1)[C]=[C][C]([C]C([C])=[C][C]c2[c]c([c]c([C])c2[O])[O])[O] 424.261359632 CNP0172089 C27H36O4 81.0691:[C6H10-H]+;83.0489:[C5H5O+H]+H+;91.0542:[C7H9-2H]+;93.0695:[C7H11-2H]+;95.0854:[C7H11]+;107.0852:[C8H12-H]+;109.0649:[C7H7O+H]+H+;109.1026:[C8H12]+H+;110.1062:[C8H12+H]+H+;111.0799:[C7H12O-H]+;117.0692:[C9H11-2H]+;119.0843:[C9H12-H]+;121.0645:[C8H8O]+H+;123.0789:[C8H10O]+H+;131.0853:[C10H13-2H]+;133.0645:[C9H10O-H]+;133.1006:[C10H14-H]+;135.1162:[C10H14]+H+;145.101:[C11H15-2H]+;147.1178:[C11H15]+;159.1168:[C12H17-2H]+;173.095:[C12H12O]+H+;173.1319:[C13H18-H]+;175.1111:[C12H12O+2H]+H+;184.1204:[C10H13O3+2H]+H+;185.1317:[C14H19-2H]+;186.0949:[C13H16O-2H]+;186.1357:[C14H19-H]+;196.1199:[C11H14O3+H]+H+;205.1148:[C13H15O2+H]+H+;208.121:[C12H14O3+H]+H+;210.1361:[C12H16O3+H]+H+;223.1253:[C13H17O3+H]+H+;224.1516:[C13H17O3+2H]+H+;227.1433:[C16H21O-2H]+;228.1466:[C16H21O-H]+;232.1001:[C14H18O3-2H]+;236.1511:[C14H18O3+H]+H+;252.1833:[C15H21O3+2H]+H+;254.1638:[C18H24O-2H]+;262.1627:[C16H21O3]+H+;264.1824:[C16H22O3+H]+H+;267.1726:[C19H25O-2H]+;269.1906:[C19H25O]+;270.1874:[C19H25O]+H+;292.2106:[C18H25O3+2H]+H+;293.1891:[C21H27O-2H]+;301.1877:[C19H26O3-H]+;309.1857:[C21H27O2-2H]+;317.2251:[C20H26O3+2H]+H+;318.2272:[C20H28O3+H]+H+;354.2523:[C24H31O2+2H]+H+;389.2514:[C27H32O2]+H+;398.2545:[C25H33O4]+H+;408.22:[C26H33O4-H]+ UHFFFAOYSA BWWUGYWTYAYXJO 620.663379666481 81.0691_56.9;83.0489_42.0;91.0542_82.9;93.0695_209.8;95.0854_159.8;107.0852_159.8;109.0649_47.0;109.1026_73.9;110.1062_50.0;111.0799_56.9;117.0692_91.9;119.0843_83.9;121.0645_51.9;123.0789_57.9;131.0853_65.9;133.0645_52.9;133.1006_97.9;135.1162_169.8;145.101_179.8;147.1178_99.9;159.1168_74.9;173.095_43.0;173.1319_68.9;175.1111_61.9;184.1204_149.9;185.1317_159.8;186.0949_44.0;186.1357_82.9;196.1199_50.0;205.1148_95.9;208.121_65.9;210.1361_129.9;223.1253_329.7;224.1516_53.9;227.1433_209.8;228.1466_139.9;232.1001_70.9;236.1511_109.9;252.1833_50.0;254.1638_66.9;262.1627_49.0;264.1824_41.0;267.1726_42.0;269.1906_43.0;270.1874_50.9;292.2106_65.9;293.1891_43.0;301.1877_95.9;309.1857_56.9;317.2251_57.9;318.2272_109.9;354.2523_179.8;389.2514_58.9;398.2545_74.9;408.22_219.8 55 138 753 753_CNP0172089 0.7442806497107763 0.5324422940475477 InChI=1S/C27H36O4/c1-24-12-8-21-25(2)10-5-11-27(21,16-30-23(25)28)20(24)9-13-26(3)22(24)15-17-14-18(29-4)6-7-19(17)31-26/h6-7,14,20-22H,5,8-13,15-16H2,1-4H3 1492.0;1224.0;1268.0;796.0;1156.0;1492.0;448.0;1504.0;1492.0;1392.0;1404.0;708.0;1504.0;1156.0;1668.0;1056.0;1156.0;1404.0;1056.0;1156.0;1504.0;1616.0;1056.0;1256.0;1404.0;1651.0;1256.0;1616.0;1256.0;808.0;708.0;1056.0;1156.0;1256.0;1516.0;1244.0;2132.0;2032.0;696.0 2 81.0691:[C][C][C][C]([C])[C];83.0489:[c][c]c([c])O[C];91.0542:[c]1[c][c][c]c([C])[c]1;95.0854:[C]([C])[C]([C])[C][C][C];109.0649:[C][C][C]C([C])([C])[C]=O;109.1026:[C]([C][C])[C]([C])[C][C][C];110.1062:[C]([C][C])[C]([C])[C][C][C];111.0799:[C][C][C]C([C])([C])[C]=O;121.0645:[c]1[c]c([c]c([C])[c]1)O[C];123.0789:[C]([C])C([C])([C][C][C])[C]=O;133.0645:c([c]c([c])O[C])([C][C])[c][c];173.095:[c]1[c][c][c]c2[C][C]C([C])([C][C])Oc12;175.1111:[c]1[c][c][c]c2[C][C]C([C])([C][C])Oc12;186.0949:[c]1[c]c([c]c([C][C][C]([C])[C][C])[c]1)O[C];205.1148:[c]1[c]c([c]c2[C][C]C([C])([C][C])Oc12)O[C];211.1099:[c]1[c][c][c]c2[C][C]3[C]([C])[C][C][C]C3([C])Oc12;225.1233:[c]1[c][c][c]c2[C][C]3C([C])([C])[C][C][C]C3([C])Oc12;227.1433:[c]1[c][c][c]c2[C][C]3C([C])([C])[C][C][C]C3([C])Oc12;228.1466:[c]1[c][c][c]c2[C][C]3C([C])([C])[C][C][C]C3([C])Oc12;236.1511:[C]1[C][C]C2([C]OC(C1([C])[C]2)=O)[C][C][C][C]([C])[O];241.1589:[c]1[c][c][c]c2[C][C]3C([C])([C][C])[C][C][C]C3([C])Oc12;242.1618:[c]1[c][c][c]c2[C][C]3C([C])([C][C])[C][C][C]C3([C])Oc12;252.1833:[C]1[C][C]C2([C]OC(C1([C])[C]2[C])=O)[C][C][C][C]([C])[O];254.1638:[c]1[c]c([c]c([C][C]2C([C])([C][C])[C][C][C][C]2[C])[c]1)O[C];264.1824:[C]1[C][C]C2([C]OC(C1([C])[C]2[C][C])=O)[C][C][C][C]([C])[O];270.1874:[C]1[C][C]C23[C]O[C]C1([C])[C]3[C][C]C4([C])[C]2[C][C][C]([C])[C]4;292.2106:[C]1[C][C]C23[C]OC(C1([C])[C]3[C][C][C]4[C]2[C][C]C([C])([C]4)[O])=O;301.1877:[C]1[C][C]C23[C]OC(C1([C])[C]3[C][C][C]4[C]2[C][C]C([C])([C]4[C])[O])=O;317.2251:[C]1[C][C]C23[C]OC(C1([C])[C]3[C][C]C4([C])[C]2[C][C]C([C])([C]4[C])[O])=O;318.2272:[C]1[C][C]C23[C]OC(C1([C])[C]3[C][C]C4([C])[C]2[C][C]C([C])([C]4[C])[O])=O;335.2361:[c]1[c][c][c]c2[C][C]3C4([C])[C][C][C]5[C]([C])[C][C][C][C]5[C]4[C][C]C3([C])Oc12;336.2382:[c]1[c][c][c]c2[C][C]3C4([C])[C][C][C]5[C]([C])[C][C][C][C]5[C]4[C][C]C3([C])Oc12;337.2429:[c]1[c][c][c]c2[C][C]3C4([C])[C][C][C]5[C]([C])[C][C][C][C]5[C]4[C][C]C3([C])Oc12;352.2625:[c]1[c]c([c]c([C][C]2C3([C])[C][C][C]4[C]([C])[C][C][C][C]4[C]3[C][C][C]2[C])[c]1)O[C];354.2523:[c]1[c]c([c]c2[C][C]3[C]4[C][C][C]5[C]([C])[C][C][C][C]5[C]4[C][C]C3([C])Oc12)O[C];370.2754:[C]1[C][C]C2([C])[C]3[C][C]C4([C])[C]([C]c([c][c]O[C])c([c])O4)C3([C])[C][C][C]2[C]1[C];372.2585:[C]1[C][C]C2([C][O])[C]3[C][C]C4([C])[C]([C]c([c][c]O[C])[c]O4)C3([C])[C][C][C]2[C]1[C];398.2545:[c]1[c]c([c]c2[C][C]3C4([C])[C][C][C]5C([C])([C])C(=O)O[C][C]5[C]4[C][C]C3([C])Oc12)O[C];408.22:[c]1[c]c([c]c2[C][C]3[C]4[C][C][C]5C6([C])[C][C][C]C5([C]OC6=O)[C]4[C][C]C3([C])Oc12)O[C] 424.261359632 CNP0108110 C27H36O4 81.0691:[C6H10-H]+;83.0489:[C5H6O]+H+;91.0542:[C7H4+2H]+H+;95.0854:[C7H12-H]+;109.0649:[C7H10O-H]+;109.1026:[C8H14-H]+;110.1062:[C8H14]+;111.0799:[C7H10O]+H+;121.0645:[C8H8O]+H+;123.0789:[C8H12O-H]+;133.0645:[C9H9O]+;173.095:[C12H12O]+H+;175.1111:[C12H12O+2H]+H+;186.0949:[C13H16O-2H]+;205.1148:[C13H16O2]+H+;211.1099:[C15H16O-H]+;225.1233:[C16H18O-H]+;227.1433:[C16H18O]+H+;228.1466:[C16H18O+H]+H+;236.1511:[C14H20O3]+;241.1589:[C17H20O]+H+;242.1618:[C17H20O+H]+H+;252.1833:[C15H22O3+H]+H+;254.1638:[C18H24O-2H]+;264.1824:[C16H24O3]+;270.1874:[C19H28O-2H]+;292.2106:[C18H25O3+2H]+H+;301.1877:[C19H27O3-2H]+;317.2251:[C20H30O3-H]+;318.2272:[C20H30O3]+;335.2361:[C24H30O]+H+;336.2382:[C24H30O+H]+H+;337.2429:[C24H30O+2H]+H+;352.2625:[C25H34O+H]+H+;354.2523:[C24H31O2+2H]+H+;370.2754:[C25H35O2+2H]+H+;372.2585:[C24H34O3+H]+H+;398.2545:[C25H32O4+H]+H+;408.22:[C26H33O4-H]+ UHFFFAOYSA PTWKRUJSHFVLJF 603.1114238557109 81.0691_56.9;83.0489_42.0;91.0542_82.9;95.0854_159.8;109.0649_47.0;109.1026_73.9;110.1062_50.0;111.0799_56.9;121.0645_51.9;123.0789_57.9;133.0645_52.9;173.095_43.0;175.1111_61.9;186.0949_44.0;205.1148_95.9;211.1099_64.9;225.1233_40.0;227.1433_209.8;228.1466_139.9;236.1511_109.9;241.1589_43.0;242.1618_42.0;252.1833_50.0;254.1638_66.9;264.1824_41.0;270.1874_50.9;292.2106_65.9;301.1877_95.9;317.2251_57.9;318.2272_109.9;335.2361_289.7;336.2382_549.5;337.2429_67.9;352.2625_90.9;354.2523_179.8;370.2754_99.9;372.2585_54.9;398.2545_74.9;408.22_219.8 39 138 753 753_CNP0108110 0.7378589480350274 0.5289090622548155 InChI=1S/C27H36O4/c1-24-12-13-27(16-24)19(15-21(24)29)14-20(31-23(30)18-8-5-4-6-9-18)22-25(2,17-28)10-7-11-26(22,27)3/h4-6,8-9,17,19-22,29H,7,10-16H2,1-3H3 1539.0;796.0;1203.0;1044.0;796.0;1244.0;448.0;1244.0;1044.0;1044.0;1492.0;2020.0;1156.0;2120.0;1244.0;1044.0;1439.0;1156.0;1056.0;1392.0;2020.0;1244.0;1144.0;1044.0;1256.0;1044.0;1244.0;1244.0;1056.0;796.0;460.0;896.0;1244.0;1044.0;1244.0;1244.0;1772.0;1203.0;1144.0 2 81.0691:[C]([C][C])[C]([C])[C];83.0489:[C]([C])[C]([C])[C]=O;91.0542:[c]1[c][c][c]c([c]1)[C];107.0852:[C]1[C][C][C]([C])[C][C]1[C];109.1026:[C]1[C][C][C]([C])[C][C]1[C];110.1062:[C]1[C][C][C]([C])[C][C]1[C];111.0799:[C][C][C](C([C])([C])[C])[O];119.0843:[C]1[C]C2([C])[C][C]1[C][C][C]2;121.0645:[C]1[C][C]2[C][C]1[C][C][C]2[O];123.0789:[C]1[C][C]2[C][C]1[C][C][C]2[O];133.0645:[c]1[c][c][c]c([c]1)[C]O[C][C];133.1006:[C]1[C]C2([C])[C][C]1[C]([C])[C][C]2;135.1162:[C]1[C]C2([C])[C][C]1[C]([C])[C][C]2;196.1199:[C]1[C][C][C]([C])[C]([C]O[C]=O)C1([C])[C]=O;198.134:[C]1[C][C][C]([C])[C]([C]O[C]=O)C1([C])[C]=O;208.121:[C]1[C][C][C]([C])[C]([C]([C])O[C]=O)C1([C])[C]=O;210.1361:[C]1[C][C][C]([C])[C]([C]([C])O[C]=O)C1([C])[C]=O;212.1502:[C]1[C][C][C]([C])[C]([C]([C])O[C]=O)C1([C])[C]=O;223.1253:[C]1[C][C][C]([C])[C]([C]([C])OC([c])=O)C1([C])[C]=O;224.1516:[C]1[C][C][C]([C])[C]([C]([C])OC([c])=O)C1([C])[C]=O;232.1001:[c]1[c][c][c]c([c]1)C(=O)O[C][C][C][C][C]([C][C])[O];236.1511:[C]1[C][C][C]([C])[C]([C]([C])OC([c][c])=O)C1([C])[C]=O;252.1833:[C]1[C]C2([C])[C]C13[C]([C][C]([C][C]3[C])O[C]=O)[C][C]2[O];262.1627:[C]1[C]C2([C])[C]C13[C]([C][C]([C]C3([C])[C])O[C]=O)[C][C]2[O];264.1824:[C]1[C]C2([C])[C]C13[C]([C][C]([C]C3([C])[C])O[C]=O)[C][C]2[O];270.1874:[C]1[C][C]C([C])([C]C1([C])[C]=O)C23[C][C]C([C])([C]2)[C][C][C]3[C];292.2106:[C][C][C]C1([C])[C][C]([C][C]2[C][C](C3([C])[C][C]C21[C]3)[O])O[C]=O;294.2272:[C][C][C]C1([C])[C][C]([C][C]2[C][C](C3([C])[C][C]C21[C]3)[O])O[C]=O;301.1877:[C]1[C][C]C2([C])[C]([C]([C][C]C32[C][C][C]([C])[C]3)O[C]=O)C1([C])[C]=O;309.1857:[c]1[c][c][c]c([c]1)C(=O)O[C]2[C][C]3[C][C]C4([C])[C][C]C3([C]4)[C]([C])[C]2;317.2251:[C]1[C][C]C2([C])[C]([C]([C][C]3[C][C](C4([C])[C][C]C32[C]4)[O])O[C]=O)[C]1[C];318.2272:[C]1[C][C]C2([C])[C]([C]([C][C]3[C][C](C4([C])[C][C]C32[C]4)[O])[O])C1([C])[C]=O;335.2361:[C]1[C][C]C2([C])[C]([C]([C][C]3[C][C]([C]4[C][C]C32[C]4)[O])O[C]=O)C1([C])[C]=O;336.2382:[C]1[C][C]C2([C])[C]([C]([C][C]3[C][C]([C]([C])[C][C][C]32)[O])O[C]=O)C1([C])[C]=O;354.2523:[c]1[c][c][c]c([c]1)C(=O)O[C]2[C][C]C3([C][C][C]([C])[C]3)C4([C])[C][C][C][C]([C])[C]24;372.2585:[c]([c])c([c])C(=O)O[C]1[C][C]2[C][C](C3([C])[C][C]C2([C]3)C4([C])[C][C][C][C]([C])[C]14)[O];389.2514:[c]1[c][c][c]c([c]1)C(=O)O[C]2[C][C]3[C][C]C4([C])[C][C]C3([C]4)C5([C])[C][C][C]C([C])([C])[C]25;398.2545:[c]1[c][c][c]c([c]1)C(=O)O[C]2[C][C]3[C][C](C4([C])[C][C]C3([C]4)[C]([C])[C]2C([C])([C])[C]=O)[O];408.22:[c]1[c][c][c]c([c]1)C(=O)O[C]2[C][C]3[C][C]([C]4[C][C]C3([C]4)C5([C])[C][C][C]C([C])([C]=O)[C]25)[O] 424.261359632 CNP0276089 C27H36O4 81.0691:[C6H10-H]+;83.0489:[C5H8O-H]+;91.0542:[C7H5+H]+H+;107.0852:[C8H13-2H]+;109.1026:[C8H13]+;110.1062:[C8H13]+H+;111.0799:[C7H12O-H]+;119.0843:[C9H12-H]+;121.0645:[C8H11O-2H]+;123.0789:[C8H11O]+;133.0645:[C9H8O]+H+;133.1006:[C10H14-H]+;135.1162:[C10H14]+H+;196.1199:[C11H15O3]+H+;198.134:[C11H15O3+2H]+H+;208.121:[C12H17O3-H]+;210.1361:[C12H17O3]+H+;212.1502:[C12H17O3+2H]+H+;223.1253:[C13H17O3+H]+H+;224.1516:[C13H17O3+2H]+H+;232.1001:[C14H16O3]+;236.1511:[C14H18O3+H]+H+;252.1833:[C15H21O3+2H]+H+;262.1627:[C16H23O3-H]+;264.1824:[C16H23O3]+H+;270.1874:[C19H28O-2H]+;292.2106:[C18H27O3]+H+;294.2272:[C18H27O3+2H]+H+;301.1877:[C19H27O3-2H]+;309.1857:[C21H24O2]+H+;317.2251:[C20H30O3-H]+;318.2272:[C20H31O3-H]+;335.2361:[C20H28O4+2H]+H+;336.2382:[C20H29O4+2H]+H+;354.2523:[C24H31O2+2H]+H+;372.2585:[C24H33O3+2H]+H+;389.2514:[C27H34O2-H]+;398.2545:[C25H32O4+H]+H+;408.22:[C26H33O4-H]+ UHFFFAOYSA JSIUMOXFRCJZCE 599.109239053433 81.0691_56.9;83.0489_42.0;91.0542_82.9;107.0852_159.8;109.1026_73.9;110.1062_50.0;111.0799_56.9;119.0843_83.9;121.0645_51.9;123.0789_57.9;133.0645_52.9;133.1006_97.9;135.1162_169.8;196.1199_50.0;198.134_47.0;208.121_65.9;210.1361_129.9;212.1502_45.0;223.1253_329.7;224.1516_53.9;232.1001_70.9;236.1511_109.9;252.1833_50.0;262.1627_49.0;264.1824_41.0;270.1874_50.9;292.2106_65.9;294.2272_54.9;301.1877_95.9;309.1857_56.9;317.2251_57.9;318.2272_109.9;335.2361_289.7;336.2382_549.5;354.2523_179.8;372.2585_54.9;389.2514_58.9;398.2545_74.9;408.22_219.8 39 138 753 753_CNP0276089 0.7365956243628788 0.525211272433384 InChI=1S/C23H32N6O2/c1-17(30)27-12-14-28(15-13-27)21-16-18(9-10-24-21)22-25-23(31-26-22)20-8-5-11-29(20)19-6-3-2-4-7-19/h9-10,16,19-20H,2-8,11-15H2,1H3 710.0;653.0;448.0;753.0;1248.0;1963.0;753.0;2645.0;1530.0;2781.0;1058.0;1529.0;2680.0;1001.0;2674.0;2152.0;1573.0;853.0;2581.0;2574.0;2775.0;2675.0;2121.0;1531.0;1631.0;1661.0;1058.0;1761.0;1861.0;2675.0;1725.0;1291.0;810.0;1191.0;2003.0;1661.0;1761.0;1836.0;1725.0;2168.0;2545.0;1525.0;348.0;2681.0 2 100.0753:[C][C]N([C])C([C])=O;101.0802:[C][C]N([C])C([C])=O;109.0649:[C]1[C]N([C][C][N]1)[C][C];110.1062:[C]1[C][C][C][C]([C]1)[N][C];111.0799:[C]1[C][N][C][C]N1[c][n];121.0645:[c]1[c][c][c]c(n1)[N][C][C];123.0789:[C]1[C][N][C][C]N1[c]n[c];133.0645:[c]1[c][c][c]c(n1)N([C])[C][C];135.1162:[C]([C])[C]([C])N1[C][C][C][C]1[c];173.095:[c]1[c]c([c]c(n1)N2[C][C][N][C][C]2)-[c];175.1111:[c]1[c]c([c]c(n1)N2[C][C][N][C][C]2)-[c];185.0933:[c]1[c]c([c]c(n1)N2[C][C][N][C][C]2)-[c][n];186.0949:[c]1[c][c][c]c(n1)N2[C][C]N([C][C]2)[C][C];187.0982:[c]1[c][c][c]c(n1)N2[C][C]N([C][C]2)[C][C];201.1131:[c]1[c]c([c]c(n1)N2[C][C][N][C][C]2)-c([n])[n];205.1148:[c]1[c][c][c]c(n1)N2[C][C]N([C][C]2)C([C])=O;208.121:[C]1[C]N([C][C]N1[c][c][c]-[c]no)C([C])=O;214.1213:[c]1[c]c([c]c(n1)N2[C][C]N([C][C]2)[C][C])-[c][n];221.1306:[C]1[C]N([C][C]N1c([c][c]-c([n])[n])[n])C([C])=O;223.1253:[C]1[C]N([C][C]N1c([c][c]-[c]no)[n])C([C])=O;227.1433:[C]1[C][C][C][C]([C]1)N2[C][C][C][C]2[c]n[c]-c([c])[c];228.1466:[C]1[C][C][C][C]([C]1)N2[C][C][C][C]2[c]nc(-[c][c])[n];232.1001:[C]1[C]N([C][C]N1[c][c][c]-c2n[c]on2)C([C])=O;232.1301:[c]1[c]c([c]c(n1)N2[C][C][N][C][C]2)-c3n[c]on3;241.1589:[C]1[C][C][C][C]([C]1)N2[C][C][C][C]2[c]n[c]-c([c][c])[c];242.1618:[C]1[C][C][C][C]([C]1)N2[C][C][C][C]2[c]nc(-c([c])[c])[n];253.1582:[C]1[C][C][C][C]([C]1)N2[C][C][C][C]2[c]nc(-c([c][c])[c])[n];254.1638:[C]1[C][C][C][C]([C]1)N2[C][C][C][C]2[c]nc(-c([c][c])[c])[n];261.1637:[C]([C])[C]([C][C])N1[C][C][C][C]1c2nc(-[c][c][c][n])no2;267.1726:[C]1[C][C][C][C]([C]1)N2[C][C][C][C]2[c]n[c]-c3[c][c]n[c][c]3;268.1192:[C]1[C][C][C][C]([C]1)[N][C]([C])c2nc(-c3[c][c]n[c][c]3)no2;269.1906:[C]1[C][C][C][C]([C]1)N2[C][C][C][C]2[c]n[c]-c3[c][c]n[c][c]3;270.1874:[C]1[C][C][C][C]([C]1)N2[C][C][C][C]2[c]n[c]-c3[c][c]n[c][c]3;271.1889:[C]1[C][C][C][C]([C]1)N2[C][C][C][C]2[c]nc(-c([c][c][n])[c])[n];301.1877:[C]1[C][C][N][C]1c2nc(-c3[c][c]nc([c]3)N4[C][C][N][C][C]4)no2;309.1857:[C]1[C][C][C][C]([C]1)N2[C][C][C][C]2[c]nc(-c3[c][c]nc([c]3)[N][C])[n];352.2625:[C]1[C][C][C][C]([C]1)N2[C][C][C][C]2[c]n[c]-c3[c][c]nc([c]3)N4[C][C][N][C][C]4;353.2652:[C]1[C][C][C][C]([C]1)N2[C][C][C][C]2[c]n[c]-c3[c][c]nc([c]3)N4[C][C][N][C][C]4;354.2523:[C]1[C][C][C][C]([C]1)N2[C][C][C][C]2c3nc(-c([c][c])[c][c]N([C][C])[C][C])no3;370.2754:[C]1[C][C][C][C]([C]1)N2[C][C][C][C]2c(n[c]-c3[c][c]nc([c]3)N4[C][C][N][C][C]4)o;371.2769:[C]1[C][C][C][C]([C]1)N2[C][C][C][C]2c3nc(-[c][c][c]N4[C][C]N([C][C]4)[C][C])no3;372.2585:[C]1[C][C][C][C]([C]1)N2[C][C][C][C]2c(n[c]-[c][c][c]N3[C][C]N([C][C]3)C([C])=O)o;398.2545:[C]1[C][C][C][C]([C]1)N2[C][C][C][C]2c3nc(-c4[c][c]nc([c]4)[N][C][C][N]C([C])=O)no3;408.22:[C]1[C][C][C][C]([C]1)N2[C][C][C][C]2c3nc(-c4[c][c]nc([c]4)N5[C][C]N([C][C]5)[C]=O)no3 424.258674264 CNP0377161 C23H32N6O2 100.0753:[C5H9NO]+H+;101.0802:[C5H9NO+H]+H+;109.0649:[C6H11N2-2H]+;110.1062:[C7H13N-H]+;111.0799:[C5H8N3]+H+;121.0645:[C7H7N2+H]+H+;123.0789:[C6H9N3]+;133.0645:[C8H9N2]+;135.1162:[C9H14N-H]+;173.095:[C10H11N3]+;175.1111:[C10H11N3+H]+H+;185.0933:[C10H11N4-2H]+;186.0949:[C11H14N3-2H]+;187.0982:[C11H14N3-H]+;201.1131:[C10H11N5]+;205.1148:[C11H14N3O]+H+;208.121:[C10H12N3O2+H]+H+;214.1213:[C12H14N4]+;221.1306:[C10H12N5O+2H]+H+;223.1253:[C10H12N4O2+2H]+H+;227.1433:[C15H20N2-H]+;228.1466:[C14H19N3-H]+;232.1001:[C11H12N4O2]+;232.1301:[C11H11N5O+2H]+H+;241.1589:[C16H21N2]+;242.1618:[C15H20N3]+;253.1582:[C16H21N3-2H]+;254.1638:[C16H21N3-H]+;261.1637:[C14H18N4O+2H]+H+;267.1726:[C17H21N3]+;268.1192:[C15H17N4O-H]+;269.1906:[C17H21N3+H]+H+;270.1874:[C17H21N3+2H]+H+;271.1889:[C16H21N4+H]+H+;301.1877:[C15H18N6O+2H]+H+;309.1857:[C18H23N5]+;352.2625:[C21H29N5]+H+;353.2652:[C21H29N5+H]+H+;354.2523:[C21H29N4O]+H+;370.2754:[C21H29N5O+2H]+H+;371.2769:[C21H30N5O+2H]+H+;372.2585:[C21H30N4O2+H]+H+;398.2545:[C21H28N6O2+H]+H+;408.22:[C22H29N6O2-H]+ UHFFFAOYSA BUUNZKOVNQIBJA 594.9206550336152 100.0753_249.8;101.0802_50.0;109.0649_47.0;110.1062_50.0;111.0799_56.9;121.0645_51.9;123.0789_57.9;133.0645_52.9;135.1162_169.8;173.095_43.0;175.1111_61.9;185.0933_56.9;186.0949_44.0;187.0982_48.0;201.1131_51.9;205.1148_95.9;208.121_65.9;214.1213_289.7;221.1306_48.0;223.1253_329.7;227.1433_209.8;228.1466_139.9;232.1001_70.9;232.1301_129.9;241.1589_43.0;242.1618_42.0;253.1582_56.9;254.1638_66.9;261.1637_48.0;267.1726_42.0;268.1192_42.0;269.1906_43.0;270.1874_50.9;271.1889_44.0;301.1877_95.9;309.1857_56.9;352.2625_90.9;353.2652_299.7;354.2523_179.8;370.2754_99.9;371.2769_549.5;372.2585_54.9;398.2545_74.9;408.22_219.8 44 138 753 753_CNP0377161 0.7084023951528349 0.5237026078253052 InChI=1S/C27H36O4/c1-24-12-13-27(16-24)19(15-21(24)29)14-20(31-23(30)18-8-5-4-6-9-18)22-25(2,17-28)10-7-11-26(22,27)3/h4-6,8-9,19-20,22,28H,7,10-17H2,1-3H3 1156.0;1244.0;1203.0;1144.0;796.0;1044.0;448.0;1144.0;1492.0;1044.0;1144.0;1392.0;1920.0;1539.0;1920.0;1044.0;1144.0;2120.0;1244.0;1539.0;1439.0;1392.0;1920.0;1244.0;2120.0;1044.0;1244.0;1492.0;1144.0;908.0;1056.0;1256.0;1392.0;1439.0;796.0;460.0;896.0;1244.0;1144.0;1044.0;1244.0;2020.0;1303.0;1044.0 2 81.0691:[C]([C][C])[C]([C])[C];83.0489:[C]([C][C])[C][C][O];91.0542:[c]1[c][c][c]c([c]1)[C];107.0852:[C]1[C][C][C]([C])[C][C]1[C];109.0649:[C][C]C(C([C])([C])[C])=O;109.1026:[C]1[C][C][C]([C])[C][C]1[C];110.1062:[C]1[C][C][C]([C])[C][C]1[C];111.0799:[C][C]C(C([C])([C])[C])=O;119.0843:[C]1[C]C2([C])[C][C]1[C][C][C]2;121.0645:[C]1[C][C]2[C][C]1[C][C]C2=O;123.0789:[C]1[C][C]2[C][C]1[C][C]C2=O;133.0645:[C]1[C][C]2[C][C]1[C]([C])[C]C2=O;133.1006:[C]1[C]C2([C])[C][C]1[C]([C])[C][C]2;135.1162:[C]1[C]C2([C])[C][C]1[C]([C])[C][C]2;175.1111:[C]1[C]C2([C])[C]C1([C][C]C2=O)[C]([C])[C];196.1199:[C]1[C][C][C]([C])[C]([C]O[C]=O)C1([C])[C][O];198.134:[C]1[C][C][C]([C])[C]([C]O[C]=O)C1([C])[C][O];200.1497:[C]1[C][C][C]([C])[C]([C]O[C]=O)C1([C])[C][O];208.121:[C]1[C]C2([C])[C][C]1[C]([C][C]O[C]=O)[C]C2=O;210.1361:[C]1[C][C][C]([C])[C]([C]([C])O[C]=O)C1([C])[C][O];212.1502:[C]1[C][C][C]([C])[C]([C]([C])O[C]=O)C1([C])[C][O];223.1253:[C]1[C][C][C]([C])[C]([C]OC([c][c])=O)C1([C])[C][O];224.1516:[C]1[C][C][C]([C])[C]([C]([C])OC([c])=O)C1([C])[C][O];226.1648:[C]1[C][C][C]([C])[C]([C]([C])OC([c])=O)C1([C])[C][O];232.1001:[c]1[c][c][c]c([c]1)C(=O)O[C]([C][C])[C][C]([C])[C][O];236.1511:[c]([c])[c]C(=O)O[C][C]1C([C])([C][C][C][C]1[C])[C][O];242.1618:[C]1[C][C]C([C])([C][C]1[C])C23[C][C]C([C])([C]2)C([C][C]3)=O;252.1833:[c]([c])[c]C(=O)O[C]([C])[C]1C([C])([C][C][C][C]1[C])[C][O];262.1627:[C]1[C]C2([C])[C]C13[C]([C][C]([C]C3([C])[C])O[C]=O)[C]C2=O;264.1824:[C]1[C]C2([C])[C]C13[C]([C][C]([C]C3([C])[C])O[C]=O)[C]C2=O;268.1192:[c]1[c][c][c]c([c]1)C(=O)O[C][C][C]2[C]C([C]3[C][C][C]2[C]3)=O;270.1874:[C]1[C][C]C2([C])[C]([C][C][C]3[C]C(C4([C])[C][C]C32[C]4)=O)[C]1[C];292.2106:[C]1[C]C2([C])[C]C13[C]([C][C]([C](C([C])([C])[C][O])[C]3[C])[O])[C]C2=O;294.2272:[C]1[C]C2([C])[C]C13[C]([C][C]([C](C([C])([C])[C][O])[C]3[C])[O])[C]C2=O;301.1877:[c]1[c][c][c]c([c]1)C(=O)O[C][C]2C([C])([C][C][C]C2([C])[C][C])[C][O];309.1857:[c]1[c][c][c]c([c]1)C(=O)O[C]2[C][C]3[C][C]C4([C])[C][C]C3([C]4)[C]([C])[C]2;317.2251:[C]1[C][C]C2([C])[C]([C]([C][C]3[C]C(C4([C])[C][C]C32[C]4)=O)O[C]=O)[C]1[C];318.2272:[C]1[C][C]C2([C])[C]([C]([C][C]3[C]C(C4([C])[C][C]C32[C]4)=O)[O])C1([C])[C][O];335.2361:[C]1[C][C]C2([C])[C]([C]([C][C]3[C]C([C]4[C][C]C32[C]4)=O)O[C]=O)C1([C])[C][O];336.2382:[C]1[C][C]C2([C])[C]([C]([C][C]3[C]C([C]([C])[C][C][C]32)=O)O[C]=O)C1([C])[C][O];372.2585:[c]([c])c([c])C(=O)O[C]1[C][C]([C])C2([C][C][C]([C])[C]2)C3([C])[C][C][C]C([C])([C][O])[C]13;389.2514:[c]1[c][c][c]c([c]1)C(=O)O[C]2[C][C]3[C][C]C4([C])[C][C]C3([C]4)C5([C])[C][C][C]C([C])([C])[C]25;398.2545:[c]1[c][c][c]c([c]1)C(=O)O[C]2[C][C]3[C]C(C4([C])[C][C]C3([C]4)[C]([C])[C]2C([C])([C])[C][O])=O;408.22:[c]1[c][c][c]c([c]1)C(=O)O[C]2[C][C]3[C]C([C]4[C][C]C3([C]4)C5([C])[C][C][C]C([C])([C][O])[C]25)=O 424.261359632 CNP0147775 C27H36O4 81.0691:[C6H10-H]+;83.0489:[C5H9O-2H]+;91.0542:[C7H5+H]+H+;107.0852:[C8H12-H]+;109.0649:[C7H10O-H]+;109.1026:[C8H12]+H+;110.1062:[C8H12+H]+H+;111.0799:[C7H10O]+H+;119.0843:[C9H12-H]+;121.0645:[C8H9O]+;123.0789:[C8H9O+H]+H+;133.0645:[C9H11O-2H]+;133.1006:[C10H14-H]+;135.1162:[C10H14]+H+;175.1111:[C12H16O-H]+;196.1199:[C11H17O3-H]+;198.134:[C11H17O3]+H+;200.1497:[C11H17O3+2H]+H+;208.121:[C12H15O3]+H+;210.1361:[C12H19O3-H]+;212.1502:[C12H19O3]+H+;223.1253:[C13H18O3]+H+;224.1516:[C13H19O3]+H+;226.1648:[C13H19O3+2H]+H+;232.1001:[C14H16O3]+;236.1511:[C14H19O3]+H+;242.1618:[C17H24O-2H]+;252.1833:[C15H21O3+2H]+H+;262.1627:[C16H21O3]+H+;264.1824:[C16H21O3+2H]+H+;268.1192:[C17H17O3-H]+;270.1874:[C19H28O-2H]+;292.2106:[C18H27O3]+H+;294.2272:[C18H27O3+2H]+H+;301.1877:[C19H24O3]+H+;309.1857:[C21H24O2]+H+;317.2251:[C20H27O3+H]+H+;318.2272:[C20H31O3-H]+;335.2361:[C20H28O4+2H]+H+;336.2382:[C20H29O4+2H]+H+;372.2585:[C24H34O3+H]+H+;389.2514:[C27H35O2-2H]+;398.2545:[C25H32O4+H]+H+;408.22:[C26H33O4-H]+ UHFFFAOYSA CFPMRJFTBKYCRR 593.2117508573857 81.0691_56.9;83.0489_42.0;91.0542_82.9;107.0852_159.8;109.0649_47.0;109.1026_73.9;110.1062_50.0;111.0799_56.9;119.0843_83.9;121.0645_51.9;123.0789_57.9;133.0645_52.9;133.1006_97.9;135.1162_169.8;175.1111_61.9;196.1199_50.0;198.134_47.0;200.1497_48.0;208.121_65.9;210.1361_129.9;212.1502_45.0;223.1253_329.7;224.1516_53.9;226.1648_60.9;232.1001_70.9;236.1511_109.9;242.1618_42.0;252.1833_50.0;262.1627_49.0;264.1824_41.0;268.1192_42.0;270.1874_50.9;292.2106_65.9;294.2272_54.9;301.1877_95.9;309.1857_56.9;317.2251_57.9;318.2272_109.9;335.2361_289.7;336.2382_549.5;372.2585_54.9;389.2514_58.9;398.2545_74.9;408.22_219.8 44 138 753 753_CNP0147775 0.732848188145155 0.5199097191951569 InChI=1S/C27H36O4/c1-24(2)20(28)10-11-26(4)22(24)19(31-23(30)17-8-6-5-7-9-17)14-18-15-21(29)25(3)12-13-27(18,26)16-25/h5-9,18-20,22,28H,10-16H2,1-4H3 1156.0;1244.0;1203.0;1144.0;796.0;1044.0;448.0;1492.0;1492.0;1392.0;1492.0;1392.0;1920.0;1539.0;1920.0;1044.0;1144.0;2120.0;1244.0;1539.0;1439.0;1492.0;1920.0;2120.0;1044.0;1244.0;1492.0;1144.0;1256.0;1056.0;1256.0;1244.0;1439.0;1044.0;460.0;896.0;1244.0;1144.0;1044.0;1244.0;2020.0;1303.0;1756.0;1044.0 2 81.0691:[C][C][C][C]([C])[C];83.0489:[C][C][C]([C][C])[O];91.0542:[c]1[c][c][c]c([c]1)[C];107.0852:[C]1[C][C]([C])[C][C]1[C][C];109.0649:[C][C]C(C([C])([C])[C])=O;109.1026:[C]1[C][C]([C])[C][C]1[C][C];110.1062:[C]1[C][C]([C])[C][C]1[C][C];111.0799:[C][C]C(C([C])([C])[C])=O;119.0843:[C]1[C]C2([C])[C][C]1[C][C][C]2;121.0645:[C]1[C][C]2[C][C]1[C][C]C2=O;123.0789:[C]1[C][C]2[C][C]1[C][C]C2=O;133.0645:[C]1[C][C]2[C][C]1[C]([C])[C]C2=O;133.1006:[C]1[C]C2([C])[C][C]1[C]([C])[C][C]2;135.1162:[C]1[C]C2([C])[C][C]1[C]([C])[C][C]2;175.1111:[C]1[C]C2([C])[C]C1([C][C]C2=O)[C]([C])[C];196.1199:[C]1[C][C](C([C])([C])[C]([C]O[C]=O)[C]1[C])[O];198.134:[C]1[C][C](C([C])([C])[C]([C]O[C]=O)[C]1[C])[O];200.1497:[C]1[C][C](C([C])([C])[C]([C]O[C]=O)[C]1[C])[O];205.1148:[c]([c])[c]c([c][c])C(=O)O[C]([C])[C][C]([C])[C];208.121:[C]1[C]C2([C])[C][C]1[C]([C][C]O[C]=O)[C]C2=O;210.1361:[C]1[C][C](C([C])([C])[C]([C]([C])O[C]=O)[C]1[C])[O];212.1502:[C]1[C][C](C([C])([C])[C]([C]([C])O[C]=O)[C]1[C])[O];223.1253:[C]1[C][C](C([C])([C])[C]([C]OC([c][c])=O)[C]1[C])[O];224.1516:[C]1[C][C](C([C])([C])[C]([C]([C])OC([c])=O)[C]1[C])[O];226.1648:[C]1[C][C](C([C])([C])[C]([C]([C])OC([c])=O)[C]1[C])[O];232.1001:[c]1[c][c][c]c([c]1)C(=O)O[C][C][C][C]C([C][C])=O;236.1511:[c]([c])[c]C(=O)O[C][C]1C([C])([C])[C]([C][C][C]1[C])[O];252.1833:[c]([c])[c]C(=O)O[C]([C])[C]1C([C])([C])[C]([C][C][C]1[C])[O];262.1627:[C]1[C]C2([C])[C]C13[C]([C][C]([C]C3([C])[C])O[C]=O)[C]C2=O;264.1824:[C]1[C]C2([C])[C]C13[C]([C][C]([C]C3([C])[C])O[C]=O)[C]C2=O;268.1192:[c]1[c][c][c]c([c]1)C(=O)O[C][C][C]2[C]C([C]3[C][C][C]2[C]3)=O;270.1874:[C]1[C][C]C([C])([C])[C]C1([C])C23[C][C]C([C])([C]2)C([C][C]3[C])=O;292.2106:[C]1[C]C2([C])[C]C13[C]([C][C]([C](C([C])([C])[C][O])[C]3[C])[O])[C]C2=O;294.2272:[C]1[C]C2([C])[C]C13[C]([C][C]([C](C([C])([C])[C][O])[C]3[C])[O])[C]C2=O;301.1877:[C]1[C]C2([C])[C]C13[C]([C][C]([C]([C]([C])[C])C3([C])[C])O[C]=O)[C]C2=O;309.1857:[c]1[c][c][c]c([c]1)C(=O)O[C]2[C][C]3[C][C]C4([C])[C][C]C3([C]4)[C]([C])[C]2;317.2251:[C]([C])C1([C])[C]([C]([C][C]2[C]C(C3([C])[C][C]C21[C]3)=O)O[C]=O)[C]([C])[C];318.2272:[C]1[C][C](C([C])([C])[C]2[C]([C][C]3[C]C(C4([C])[C][C]C3([C]4)C12[C])=O)[O])[O];335.2361:[C]1[C][C]([C]([C])[C]2[C]([C][C]3[C]C(C4([C])[C][C]C3([C]4)C12[C])=O)O[C]=O)[O];336.2382:[C]1[C][C](C([C])([C])[C]2[C]([C][C]3[C]C([C]([C])[C][C][C]3C12[C])=O)O[C]=O)[O];372.2585:[c]([c])c([c])C(=O)O[C]1[C][C]([C])C2([C][C][C]([C])[C]2)C3([C])[C][C][C](C([C])([C])[C]13)[O];389.2514:[c]1[c][c][c]c([c]1)C(=O)O[C]2[C][C]3[C][C]C4([C])[C][C]C3([C]4)C5([C])[C][C][C]C([C])([C])[C]25;398.2545:[c]1[c][c][c]c([c]1)C(=O)O[C]2[C][C]3[C]C(C4([C])[C][C]C3([C]4)[C]([C])[C]2C([C])([C])[C][O])=O;408.22:[c]1[c][c][c]c([c]1)C(=O)O[C]2[C][C]3[C]C(C4([C])[C][C]C3([C]4)C5([C])[C][C][C]([C]([C])[C]25)[O])=O 424.261359632 CNP0161457 C27H36O4 81.0691:[C6H10-H]+;83.0489:[C5H9O-2H]+;91.0542:[C7H5+H]+H+;107.0852:[C8H12-H]+;109.0649:[C7H10O-H]+;109.1026:[C8H12]+H+;110.1062:[C8H12+H]+H+;111.0799:[C7H10O]+H+;119.0843:[C9H12-H]+;121.0645:[C8H9O]+;123.0789:[C8H9O+H]+H+;133.0645:[C9H11O-2H]+;133.1006:[C10H14-H]+;135.1162:[C10H14]+H+;175.1111:[C12H16O-H]+;196.1199:[C11H17O3-H]+;198.134:[C11H17O3]+H+;200.1497:[C11H17O3+2H]+H+;205.1148:[C13H15O2+H]+H+;208.121:[C12H15O3]+H+;210.1361:[C12H19O3-H]+;212.1502:[C12H19O3]+H+;223.1253:[C13H18O3]+H+;224.1516:[C13H19O3]+H+;226.1648:[C13H19O3+2H]+H+;232.1001:[C14H14O3+H]+H+;236.1511:[C14H19O3]+H+;252.1833:[C15H21O3+2H]+H+;262.1627:[C16H21O3]+H+;264.1824:[C16H21O3+2H]+H+;268.1192:[C17H17O3-H]+;270.1874:[C19H28O-2H]+;292.2106:[C18H27O3]+H+;294.2272:[C18H27O3+2H]+H+;301.1877:[C19H27O3-2H]+;309.1857:[C21H24O2]+H+;317.2251:[C20H29O3]+;318.2272:[C20H31O3-H]+;335.2361:[C20H28O4+2H]+H+;336.2382:[C20H29O4+2H]+H+;372.2585:[C24H34O3+H]+H+;389.2514:[C27H35O2-2H]+;398.2545:[C25H32O4+H]+H+;408.22:[C26H33O4-H]+ UHFFFAOYSA GHPIXCFNRDYEIY 588.9154459097351 81.0691_56.9;83.0489_42.0;91.0542_82.9;107.0852_159.8;109.0649_47.0;109.1026_73.9;110.1062_50.0;111.0799_56.9;119.0843_83.9;121.0645_51.9;123.0789_57.9;133.0645_52.9;133.1006_97.9;135.1162_169.8;175.1111_61.9;196.1199_50.0;198.134_47.0;200.1497_48.0;205.1148_95.9;208.121_65.9;210.1361_129.9;212.1502_45.0;223.1253_329.7;224.1516_53.9;226.1648_60.9;232.1001_70.9;236.1511_109.9;252.1833_50.0;262.1627_49.0;264.1824_41.0;268.1192_42.0;270.1874_50.9;292.2106_65.9;294.2272_54.9;301.1877_95.9;309.1857_56.9;317.2251_57.9;318.2272_109.9;335.2361_289.7;336.2382_549.5;372.2585_54.9;389.2514_58.9;398.2545_74.9;408.22_219.8 44 138 753 753_CNP0161457 0.7304770050524928 0.5196486649904812 InChI=1S/C27H36O4/c1-15-10-22-24(2,14-21(15)31)6-8-27(5)23-20(30)12-16-11-18(28)19(29)13-17(16)25(23,3)7-9-26(22,27)4/h11-13,15,20,22-23,28,30H,6-10,14H2,1-5H3 1392.0;796.0;796.0;1492.0;448.0;1539.0;1044.0;1439.0;1392.0;1144.0;1244.0;796.0;1656.0;1592.0;1492.0;1392.0;1856.0;1756.0;1856.0;1492.0;1392.0;696.0;1856.0;1392.0;1492.0;1156.0;1056.0;1056.0;1520.0;696.0;1492.0;1392.0;720.0;1639.0;1856.0 2 81.0691:[C][C][C]([C])[C]=[C];83.0489:[C]([C])([C])C([C])=O;95.0854:[C]([C])[C][C][C]([C])[C];107.0852:[C]1([C])[C][C][C]([C])[C][C]1;109.0649:[C]1[C][C][C]([C])[C]C1=O;109.1026:[C]1([C])[C][C][C]([C])[C][C]1;110.1062:[C][C][C]([C])[C][C][C][C];111.0799:[C]1[C][C][C]([C])[C]C1=O;121.0645:[C]1[C][C]C([C])([C])[C]C1=O;123.0789:[C]1([C])[C][C][C]([C])[C]C1=O;133.0645:C1([C])=[C][C]([C][C]([C])C1=[C])[O];135.1162:[C]1[C][C]([C])[C]([C])[C]([C])[C]1[C];205.1148:[C][C]C1([C])C2=[C][C]C(=[C]C2=[C][C]([C]1)[O])[O];208.121:[C][C]C1([C])C(=[C]C([C][O])=O)[C]=[C][C]([C]1)[O];228.1466:[C]([C])C1([C])[C]2[C]([C]=[C]C(=[C])C2([C])[C][C][C]1[C])[O];232.1001:C1=2[C]=C(C([C]=C1[C]([C])[C]([C]([C]2)[O])[C]([C])[C])=O)[O];241.1589:[C]([C])C1([C])[C]2[C]([C]=C([C])C(=[C])C2([C])[C][C][C]1[C])[O];242.1618:[C]([C])C1([C])[C]2[C]([C]=C([C])C(=[C])C2([C])[C][C][C]1[C])[O];262.1627:[C]1[C]C2([C])C(=[C]C([C][O])=O)[C]=[C][C]([C]2[C]([C])[C]1[C])[O];269.1906:[C]1[C][C]([C])[C]C2([C])[C][C]C3([C])C(=[C])[C]=[C][C]([C]3C12[C])[O];270.1874:[C]1[C][C]([C])[C]C2([C])[C][C]C3([C])C(=[C])[C]=[C][C]([C]3C12[C])[O];301.1877:[C]([C])C1([C])[C]2[C]([C]=C3[C]=C(C([C]=C3C2([C])[C][C][C]1[C])=O)[O])[O];309.1857:[C]1[C][C]([C])[C]C2([C])[C][C]C3([C])C(=[C][C]=O)C([C])=[C][C]([C]3C12[C])[O];317.2251:[C]1[C]C2([C])[C]C([C]([C])[C][C]2[C]([C])C1([C])[C][C]([C]=[C][C]=[C][O])[O])=O;318.2272:[C]1[C]C2([C])[C]C([C]([C])[C][C]2[C]([C])C1([C])[C][C]([C]=[C][C]=[C][O])[O])=O;335.2361:[C]1[C]C2([C])[C]C([C]([C])[C][C]2C3([C])[C][C]C4([C])C(=[C])[C]=[C][C][C]4C13[C])=O;336.2382:[C]1[C]C2([C])[C]C([C]([C])[C][C]2C3([C])[C][C]C4([C])C(=[C])[C]=[C][C][C]4C13[C])=O;337.2429:[C]1[C]C2([C])[C]C([C]([C])[C][C]2C3([C])[C][C]C4([C])C(=[C])[C]=[C][C][C]4C13[C])=O;352.2625:[C]1[C]C2([C])[C]C([C]([C])[C][C]2C3([C])[C][C]C4([C])C(=[C])C([C])=[C][C][C]4C13[C])=O;354.2523:[C]1[C]C2([C])[C]C([C]([C])[C][C]2C3([C])[C][C]C4([C])C(=[C])[C]=[C][C]([C]4C13[C])[O])=O;370.2754:[C]1[C]C([C])([C])[C]([C][C][C])C2([C])[C][C]C3([C])C(=[C])C([C]=[C][O])=[C][C]([C]3C12[C])[O];372.2585:[C]1[C][C]([C])[C]([C]([C]=[C][C]=[C][O])[O])C([C])([C])C1([C])[C]2[C][C]([C])C([C]C2([C])[C])=O;389.2514:[C]1[C]C2([C])[C]C([C]([C])[C][C]2C3([C])[C][C]C4([C])C5=[C]C([C]=[C]C5=[C][C][C]4C13[C])=O)=O;398.2545:[C]1[C]C([C])([C][C]=O)[C]([C])C2([C])[C][C]C3([C])C4=[C]C(C(=[C]C4=[C][C]([C]3C12[C])[O])[O])=O;408.22:[C]1[C]C2([C])[C]C([C][C][C]2C3([C])[C][C]C4([C])C5=[C]C(C(=[C]C5=[C][C]([C]4C13[C])[O])[O])=O)=O 424.261359632 CNP0338048 C27H36O4 81.0691:[C6H8]+H+;83.0489:[C5H8O-H]+;95.0854:[C7H12-H]+;107.0852:[C8H12-H]+;109.0649:[C7H9O]+;109.1026:[C8H12]+H+;110.1062:[C8H14]+;111.0799:[C7H9O+H]+H+;121.0645:[C8H11O-2H]+;123.0789:[C8H12O-H]+;133.0645:[C9H9O]+;135.1162:[C10H16-H]+;205.1148:[C13H14O2+2H]+H+;208.121:[C12H13O3+2H]+H+;228.1466:[C16H22O-2H]+;232.1001:[C14H15O3]+H+;241.1589:[C17H23O-2H]+;242.1618:[C17H23O-H]+;262.1627:[C16H19O3+2H]+H+;269.1906:[C19H26O-H]+;270.1874:[C19H26O]+;301.1877:[C19H24O3]+H+;309.1857:[C21H27O2-2H]+;317.2251:[C20H28O3]+H+;318.2272:[C20H28O3+H]+H+;335.2361:[C24H32O-H]+;336.2382:[C24H32O]+;337.2429:[C24H32O]+H+;352.2625:[C25H33O+2H]+H+;354.2523:[C24H34O2]+;370.2754:[C25H36O2+H]+H+;372.2585:[C24H35O3]+H+;389.2514:[C27H32O2]+H+;398.2545:[C25H32O4+H]+H+;408.22:[C26H33O4-H]+ UHFFFAOYSA BOZCJWOLHFKZQV 588.619742929627 81.0691_56.9;83.0489_42.0;95.0854_159.8;107.0852_159.8;109.0649_47.0;109.1026_73.9;110.1062_50.0;111.0799_56.9;121.0645_51.9;123.0789_57.9;133.0645_52.9;135.1162_169.8;205.1148_95.9;208.121_65.9;228.1466_139.9;232.1001_70.9;241.1589_43.0;242.1618_42.0;262.1627_49.0;269.1906_43.0;270.1874_50.9;301.1877_95.9;309.1857_56.9;317.2251_57.9;318.2272_109.9;335.2361_289.7;336.2382_549.5;337.2429_67.9;352.2625_90.9;354.2523_179.8;370.2754_99.9;372.2585_54.9;389.2514_58.9;398.2545_74.9;408.22_219.8 35 138 753 753_CNP0338048 0.8029404602901152 0.5013186863160404 InChI=1S/C27H36O4/c1-15-5-10-27(30-14-15)16(2)24-23(31-27)13-20-18-12-22(29)21-11-17(28)6-8-25(21,3)19(18)7-9-26(20,24)4/h6,8,11,16,18-20,22-24,29H,1,5,7,9-10,12-14H2,2-4H3 1392.0;808.0;1439.0;696.0;1492.0;1392.0;448.0;1504.0;1056.0;1404.0;1504.0;1156.0;1256.0;808.0;1156.0;1056.0;1056.0;1156.0;1504.0;1404.0;1056.0;1156.0;1492.0;1504.0;1404.0;1056.0;1504.0;1256.0;1068.0;1268.0;1504.0;1156.0;1392.0;1056.0;1168.0;1492.0;708.0;1068.0;796.0;696.0;1156.0;1880.0;796.0;696.0;1203.0 2 81.0691:[C](=[C])[C]([C])[C][C];83.0489:[C][C]C(=[C])[C][O];91.0542:[C]1=[C][C][C]=[C][C]1[C];93.0695:[C](=[C])[C]([C])[C][C][C];95.0854:[C](=[C])[C]([C])[C][C][C];107.0852:[C]([C])C1([C])[C][C][C][C]1;109.0649:[C]1[C]C(=[C])[C]O[C]1[C];109.1026:[C]([C])C1([C])[C][C][C][C]1;110.1062:[C]([C])C1([C])[C][C][C][C]1;111.0799:[C]1[C]C(=[C])[C]O[C]1[C];121.0645:[C]1=[C]C([C]=C([C])[C]1[C])=O;123.0789:[C]1[C]C(=[C])[C]O[C]1[C][C];133.0645:[C]1=[C]C([C]=C([C][C])[C]1[C])=O;135.1162:[C]([C])C1([C])[C][C][C][C]1[C][C];173.095:[C]1=[C]C([C]=C2[C][C][C][C]([C])C12[C])=O;175.1111:[C]1=[C]C([C]=C2[C][C][C][C]([C])C12[C])=O;185.0933:[C]1=[C]C([C]=C2[C][C][C][C]([C][C])C12[C])=O;186.0949:[C]1=[C]C([C]=C2[C][C][C][C]([C][C])C12[C])=O;205.1148:[C]1=[C]C([C]=C2[C]([C][C][C]([C][C])C12[C])[O])=O;225.1233:[C]1=[C]C([C]=C2[C][C][C]3[C]([C][C][C]([C])[C]3)C12[C])=O;227.1433:[C]1=[C]C([C]=C2[C][C][C]3[C]([C][C][C]([C])[C]3)C12[C])=O;228.1466:[C]1=[C]C([C]=C2[C][C][C]3[C]([C][C][C]([C])[C]3)C12[C])=O;232.1001:[C]1=[C]C([C]=C2[C]([C][C]([C]C12[C])[C][C][C][O])[O])=O;241.1589:[C]1=[C]C([C]=C2[C][C][C]3[C]([C][C][C]([C])[C]3[C])C12[C])=O;242.1618:[C]1=[C]C([C]=C2[C][C][C]3[C]([C][C][C]([C])[C]3[C])C12[C])=O;252.1833:[C]1[C]C(=[C])[C]OC12[C]([C])[C][C]([C][C][C][C][C][O])O2;253.1582:[C]1=[C]C([C]=[C]C1([C])[C]2[C][C]C3([C])[C]([C][C][C]3)[C]2[C])=O;254.1638:[C]1=[C]C([C]=[C]C1([C])[C]2[C][C]C3([C])[C]([C][C][C]3)[C]2[C])=O;262.1627:[C]1=[C]C([C]=C2[C]([C][C]([C]([C][C])C12[C])[C][C][C][O])[O])=O;267.1726:[C]1=[C]C([C]=C2[C][C][C]3[C]([C][C]C4([C])[C]3[C][C][C]4)C12[C])=O;269.1906:[C]1=[C]C([C]=C2[C][C][C]3[C]([C][C]C4([C])[C]3[C][C][C]4)C12[C])=O;270.1874:[C]1=[C]C([C]=[C]C1([C])[C]2[C][C]C3([C])[C]([C][C][C]3[C][C])[C]2)=O;292.2106:[C]1[C][C][C]([C][C][O])[C]2[C][C]3[C]([C]([C])C([C][C])(O[C])O3)C12[C];293.1891:[C]1=[C]C([C]=C2[C][C][C]3[C]([C][C]C4([C])[C]3[C][C][C]4[C][C])C12[C])=O;294.2272:[C]1[C][C][C]([C][C][O])[C]2[C][C]3[C]([C]([C])C([C][C])(O[C])O3)C12[C];301.1877:[C]1=[C]C([C]=C2[C]([C][C]3[C]([C][C]C4([C])[C]3[C][C]([C]4)[O])C12[C])[O])=O;309.1857:[C]1=[C]C([C]=C2[C][C][C]3[C]([C][C]C4([C])[C]3[C][C]([C]4[C][C])[O])C12[C])=O;317.2251:[C]1[C][C][C]([C][C][O])[C]2[C][C]3[C]([C]([C])C4([C][C]C(=[C])[C]O4)O3)C12[C];318.2272:[C]1[C][C][C]([C][C][O])[C]2[C][C]3[C]([C]([C])C4([C][C]C(=[C])[C]O4)O3)C12[C];354.2523:[C]1[C][C]2[C]([C][C]C(=[C])[C]2[C])[C]3[C][C]4[C]([C]([C])C5([C][C]C(=[C])[C]O5)O4)C13[C];370.2754:[C]1[C][C]2[C]([C][C](C(=[C])C2([C])[C])[O])[C]3[C][C]4[C]([C]([C])[C]([C][C]C(=[C])[C])O4)C13[C];372.2585:[C]1[C][C]2[C]([C][C](C(=[C])[C]2[C])[O])[C]3[C][C]4[C]([C]([C])C5([C][C]C(=[C])[C]O5)O4)C13[C];389.2514:[C]1=[C][C][C]=C2[C][C][C]3[C]([C][C]C4([C])[C]3[C][C]5[C]4[C]([C])C6([C][C]C(=[C])[C]O6)O5)C12[C];398.2545:[C]1=[C]C([C]=C2[C]([C][C]3[C]([C][C]C4([C])[C]3[C][C]5[C]4[C]([C])C([C][C])(O[C])O5)C12[C])[O])=O;408.22:[C]1=[C]C([C]=C2[C]([C][C]3[C]([C][C]C4([C])[C]3[C][C]5[C]4[C]C6([C][C]C(=[C])[C]O6)O5)C12[C])[O])=O 424.261359632 CNP0125172 C27H36O4 81.0691:[C6H8]+H+;83.0489:[C5H8O-H]+;91.0542:[C7H6]+H+;93.0695:[C7H10-H]+;95.0854:[C7H10]+H+;107.0852:[C8H12-H]+;109.0649:[C7H9O]+;109.1026:[C8H12]+H+;110.1062:[C8H12+H]+H+;111.0799:[C7H9O+H]+H+;121.0645:[C8H6O+2H]+H+;123.0789:[C8H12O-H]+;133.0645:[C9H8O]+H+;135.1162:[C10H16-H]+;173.095:[C12H12O]+H+;175.1111:[C12H12O+2H]+H+;185.0933:[C13H14O-H]+;186.0949:[C13H14O]+;205.1148:[C13H16O2]+H+;225.1233:[C16H18O-H]+;227.1433:[C16H18O]+H+;228.1466:[C16H18O+H]+H+;232.1001:[C14H16O3]+;241.1589:[C17H20O]+H+;242.1618:[C17H20O+H]+H+;252.1833:[C15H22O3+H]+H+;253.1582:[C18H22O-H]+;254.1638:[C18H22O]+;262.1627:[C16H20O3+H]+H+;267.1726:[C19H22O]+H+;269.1906:[C19H22O+2H]+H+;270.1874:[C19H24O+H]+H+;292.2106:[C18H28O3]+;293.1891:[C21H26O-H]+;294.2272:[C18H28O3+H]+H+;301.1877:[C19H24O3]+H+;309.1857:[C21H25O2]+;317.2251:[C20H30O3-H]+;318.2272:[C20H30O3]+;354.2523:[C24H32O2+H]+H+;370.2754:[C25H35O2+2H]+H+;372.2585:[C24H34O3+H]+H+;389.2514:[C27H34O2-H]+;398.2545:[C25H34O4]+;408.22:[C26H33O4-H]+ UHFFFAOYSA SUXADVGRECRZIT 567.8568928307961 81.0691_56.9;83.0489_42.0;91.0542_82.9;93.0695_209.8;95.0854_159.8;107.0852_159.8;109.0649_47.0;109.1026_73.9;110.1062_50.0;111.0799_56.9;121.0645_51.9;123.0789_57.9;133.0645_52.9;135.1162_169.8;173.095_43.0;175.1111_61.9;185.0933_56.9;186.0949_44.0;205.1148_95.9;225.1233_40.0;227.1433_209.8;228.1466_139.9;232.1001_70.9;241.1589_43.0;242.1618_42.0;252.1833_50.0;253.1582_56.9;254.1638_66.9;262.1627_49.0;267.1726_42.0;269.1906_43.0;270.1874_50.9;292.2106_65.9;293.1891_43.0;294.2272_54.9;301.1877_95.9;309.1857_56.9;317.2251_57.9;318.2272_109.9;354.2523_179.8;370.2754_99.9;372.2585_54.9;389.2514_58.9;398.2545_74.9;408.22_219.8 45 138 753 753_CNP0125172 0.7442649705392578 0.4925941950330635 InChI=1S/C27H36O4/c1-18(2)15-24(29)25(30)20(4)11-7-9-19(3)10-8-13-27(6)14-12-22-17-23(28)16-21(5)26(22)31-27/h10-11,15-17,28H,7-9,12-14H2,1-6H3 796.0;348.0;1268.0;796.0;1160.0;796.0;448.0;796.0;1256.0;696.0;796.0;1056.0;1068.0;1268.0;708.0;960.0;908.0;808.0;708.0;708.0;796.0;1056.0;708.0;708.0;1256.0;908.0;808.0;708.0;1156.0;808.0;1056.0;1072.0;972.0;1072.0;908.0;808.0;808.0;908.0;1256.0;808.0;708.0;1944.0;1672.0;348.0;1280.0 2 81.0691:[C]([C][C])=C([C])[C];83.0489:C([C])([C])=[C][C]=O;91.0542:c1([C])[c][c][c][c][c]1;93.0695:[C]([C][C])C([C])=[C][C];95.0854:[C]([C])C([C])=[C][C][C];107.0852:[C]([C][C]=[C][C])C([C])=[C];109.0649:[C]([C][C][C]([C])[O])=[C][C];109.1026:[C]([C][C]=[C][C])C([C])=[C];110.1062:[C]([C][C]=[C][C])C([C])=[C];111.0799:[C]([C][C][C]([C])[O])=[C][C];117.0692:[C][C]c1[c][c][c]c([C])[c]1;119.0843:[C][C]c1[c][c][c]c([C])[c]1;121.0645:c1([C])[c]c([c]c([C])[c]1)[O];123.0789:[C]([C][C]=C([C])[C]=O)[C][C];133.0645:[C][C]c1[c]c([c]c([C])[c]1)[O];135.1162:[C]([C][C]=[C][C])C([C])=[C][C][C];173.095:[C]1[C]c2[c][c][c]c([C])c2OC1([C])[C];175.1111:[C]1[C]c2[c][c][c]c([C])c2OC1([C])[C];185.0933:[C]([C])C1([C])[C][C]c2[c][c][c]c([C])c2O1;186.0949:[C]([C])C1([C])[C][C]c2[c][c][c]c([C])c2O1;205.1148:[C]([C])C1([C])[C][C]c2[c]c([c]c([C])c2O1)[O];225.1233:[C]([C][C]C1([C])[C][C]c2[c][c][c]c([C])c2O1)=[C][C];227.1433:[C]([C][C]C1([C])[C][C]c2[c][c][c]c([C])c2O1)=[C][C];228.1466:[C]([C][C]C1([C])[C][C]c2[c][c][c]c([C])c2O1)=[C][C];236.1511:[C]([C][C]=C([C])C([C]=O)=O)C([C])=[C][C][C][C]([C])[O];241.1589:[C]([C][C]C1([C])[C][C]c2[c][c][c]c([C])c2O1)=C([C])[C];242.1618:[C]([C][C]C1([C])[C][C]c2[c][c][c]c([C])c2O1)=C([C])[C];252.1833:[C]([C][C]=C([C])C([C]=O)=O)C([C])=[C][C][C]C([C])([C])[O];253.1582:[C]([C])C([C])=[C][C][C]C1([C])[C][C]c2[c][c][c]c([C])c2O1;254.1638:[C]([C])C([C])=[C][C][C]C1([C])[C][C]c2[c][c][c]c([C])c2O1;262.1627:[C]([C][C]=C([C])C([C]=O)=O)C([C])=[C][C][C]C([C])([C][C])[O];264.1824:[C]([C][C]=C([C])C([C]=O)=O)C([C])=[C][C][C]C([C])([C][C])[O];267.1726:[C]([C][C])C([C])=[C][C][C]C1([C])[C][C]c2[c][c][c]c([C])c2O1;269.1906:[C]([C][C])C([C])=[C][C][C]C1([C])[C][C]c2[c][c][c]c([C])c2O1;270.1874:[C]([C][C])C([C])=[C][C][C]C1([C])[C][C]c2[c][c][c]c([C])c2O1;292.2106:[C]([C][C]=C([C])C(C([C]=C([C])[C])=O)=O)C([C])=[C][C][C][C]([C])[O];293.1891:[C]([C][C]=[C][C])C([C])=[C][C][C]C1([C])[C][C]c2[c][c][c]c([C])c2O1;301.1877:[C]([C][C]=C([C])C(C([C]=[C][C])=O)=O)C([C])=[C][C][C]C([C])([C][C])[O];317.2251:[C]([C][C]=C([C])C(C([C]=C([C])[C])=O)=O)C([C])=[C][C][C]C([C])([C][C])[O];318.2272:[C]([C][C]=C([C])C(C([C]=C([C])[C])=O)=O)C([C])=[C][C][C]C([C])([C][C])[O];354.2523:[C]([C][C]=C([C])C(C([C]=C([C])[C])=O)=O)C([C])=[C][C][C][C]([C])[C][C][c][c][c][C];372.2585:[C]([C][C]=C([C])C(C([C]=C([C])[C])=O)=O)C([C])=[C][C][C]C([C])([C][C])O[c]c([C])[c];389.2514:[C]([C][C]=C([C])C(C([C]=C([C])[C])=O)=O)C([C])=[C][C][C][C]([C])[C][C]c1[c][c][c]c([C])[c]1;398.2545:[C]([C][C]=C([C])C(C([C]=C([C])[C])=O)=O)C([C])=[C][C][C][C]([C])Oc1c([C])[c]c([c][c]1)[O];408.22:[C]([C][C]=C([C])C(C([C]=[C][C])=O)=O)C([C])=[C][C][C]C1([C])[C][C]c2[c]c([c]c([C])c2O1)[O] 424.261359632 CNP0430999 C27H36O4 81.0691:[C6H10-H]+;83.0489:[C5H7O]+;91.0542:[C7H4+2H]+H+;93.0695:[C7H11-2H]+;95.0854:[C7H12-H]+;107.0852:[C8H12-H]+;109.0649:[C7H11O-2H]+;109.1026:[C8H12]+H+;110.1062:[C8H12+H]+H+;111.0799:[C7H11O]+;117.0692:[C9H8]+H+;119.0843:[C9H8+2H]+H+;121.0645:[C8H8O]+H+;123.0789:[C8H11O]+;133.0645:[C9H10O-H]+;135.1162:[C10H16-H]+;173.095:[C12H13O]+;175.1111:[C12H13O+H]+H+;185.0933:[C13H15O-2H]+;186.0949:[C13H15O-H]+;205.1148:[C13H17O2]+;225.1233:[C16H19O-2H]+;227.1433:[C16H19O]+;228.1466:[C16H19O]+H+;236.1511:[C14H19O3]+H+;241.1589:[C17H21O]+;242.1618:[C17H21O]+H+;252.1833:[C15H21O3+2H]+H+;253.1582:[C18H23O-2H]+;254.1638:[C18H23O-H]+;262.1627:[C16H23O3-H]+;264.1824:[C16H23O3]+H+;267.1726:[C19H24O-H]+;269.1906:[C19H24O]+H+;270.1874:[C19H24O+H]+H+;292.2106:[C18H26O3+H]+H+;293.1891:[C21H27O-2H]+;301.1877:[C19H27O3-2H]+;317.2251:[C20H30O3-H]+;318.2272:[C20H30O3]+;354.2523:[C24H33O2]+H+;372.2585:[C24H34O3+H]+H+;389.2514:[C27H35O2-2H]+;398.2545:[C25H32O4+H]+H+;408.22:[C26H33O4-H]+ UHFFFAOYSA LBYDCCCKYZJLKW 557.9744315407789 81.0691_56.9;83.0489_42.0;91.0542_82.9;93.0695_209.8;95.0854_159.8;107.0852_159.8;109.0649_47.0;109.1026_73.9;110.1062_50.0;111.0799_56.9;117.0692_91.9;119.0843_83.9;121.0645_51.9;123.0789_57.9;133.0645_52.9;135.1162_169.8;173.095_43.0;175.1111_61.9;185.0933_56.9;186.0949_44.0;205.1148_95.9;225.1233_40.0;227.1433_209.8;228.1466_139.9;236.1511_109.9;241.1589_43.0;242.1618_42.0;252.1833_50.0;253.1582_56.9;254.1638_66.9;262.1627_49.0;264.1824_41.0;267.1726_42.0;269.1906_43.0;270.1874_50.9;292.2106_65.9;293.1891_43.0;301.1877_95.9;317.2251_57.9;318.2272_109.9;354.2523_179.8;372.2585_54.9;389.2514_58.9;398.2545_74.9;408.22_219.8 45 138 753 753_CNP0430999 0.7266232187138152 0.4481670241050579 InChI=1S/C27H36O4/c1-15-8-9-20-25(6)12-11-21(28)24(4,5)19(25)10-13-26(20,7)27(15)14-18-22(31-27)16(2)17(3)30-23(18)29/h19-20H,1,8-14H2,2-7H3 1492.0;796.0;696.0;1492.0;1392.0;448.0;1404.0;1492.0;1392.0;1392.0;1392.0;1504.0;1244.0;1044.0;1492.0;1504.0;1392.0;1404.0;1392.0;1604.0;1856.0;1756.0;1504.0;1256.0;1156.0;1856.0;1756.0;1604.0;1392.0;1244.0;1880.0;1780.0;1680.0;960.0;1768.0;1604.0;1768.0;1616.0 2 81.0691:[C]([C])[C]([C])[C][C];83.0489:C([C])([C]([C])[C])=O;93.0695:[C]([C][C]=[C])[C][C][C];95.0854:[C]([C][C]=[C])[C][C][C];107.0852:[C]1[C]C(=[C])[C][C]([C])[C]1;109.0649:[C]([C][C]=O)[C]([C])[C][C];109.1026:[C]([C][C]=[C])[C][C]([C])[C];110.1062:[C][C][C]([C]([C])[C])[C][C];111.0799:[C]([C])C([C])([C])C([C])=O;119.0843:[C]1[C]C(=[C])[C]C([C])([C])[C]1;121.0645:[C]1[C]C([C]([C])[C][C]1[C])=O;123.0789:[C]1[C]C([C]([C])[C][C]1[C])=O;133.1006:[C]1[C]C(=[C])[C]C([C])([C][C])[C]1;135.1162:[C]1[C]C(=[C])[C]C([C])([C][C])[C]1;173.1319:[C]1[C]C(=[C])[C]C2([C])[C][C][C][C]([C])[C]12;185.0933:[C]1[C]C(=[C])C2([C][c]c([c][C])O2)[C]([C])[C]1;186.0949:[C]1[C]C(=[C])C2([C][c]c([c][C])O2)[C]([C])[C]1;186.1357:[C]1[C]C(=[C])[C]C2([C])[C][C][C]C([C])([C])[C]12;200.1497:[C]1[C]C(=[C])[C]C2([C])[C][C][C]C([C])([C][C])[C]12;205.1148:[C][C]C(=[C])[C]1[C]c(c(c([C])[c][C])O1)c=O;227.1433:[C]1[C]C(=[C])C2([C][c][c]O2)C3([C])[C][C][C][C]([C])[C]13;228.1466:[C]1[C]C(=[C])C2([C][c][c]O2)C3([C])[C][C][C][C]([C])[C]13;232.1001:C(=[C])([C])C1([C]c2c(c([C])c([C])oc2=O)O1)[C][C];242.1618:[C]1[C]C(C([C])([C])[C]2[C][C]C([C])([C]C12[C])[C][C]=[C])=O;253.1582:[C]1[C]C(=[C])C2([C][c]c([c][C])O2)C3([C])[C][C][C][C]([C])[C]13;254.1638:[C]1[C]C(=[C])C2([C][c]c([c][C])O2)C3([C])[C][C][C][C]([C])[C]13;269.1906:[C]1[C]C(=[C])[C]([C])C2([C])[C][C][C]3[C]([C])C([C][C]C3([C])[C]12)=O;270.1874:[C]1[C]C(=[C])[C]([C])C2([C])[C][C][C]3[C]([C])C([C][C]C3([C])[C]12)=O;301.1877:[C]([C][C][C]([C])[C])[C]([C])C1([C]c2c(c([C])c([C])oc2=O)O1)[C]=[C];309.1857:[C]1[C]C(=[C])C2([C][c][c]O2)C3([C])[C][C][C]4[C]([C])C([C][C]C4([C])[C]13)=O;335.2361:[C]1[C]C(=[C])[C]([C][c][c][c][C])C2([C])[C][C][C]3C([C])([C])C([C][C]C3([C])[C]12)=O;336.2382:[C]1[C]C(=[C])[C]([C][c][c][c][C])C2([C])[C][C][C]3C([C])([C])C([C][C]C3([C])[C]12)=O;337.2429:[C]1[C]C(=[C])[C]([C][c][c][c][C])C2([C])[C][C][C]3C([C])([C])C([C][C]C3([C])[C]12)=O;354.2523:[C]1[C]C(=[C])C2([C][c]c([c][C])O2)C3([C])[C][C][C]4C([C])([C])C([C][C]C4([C])[C]13)=O;370.2754:[C]1[C]C(C([C])([C])[C]2[C][C]C([C])([C]([C])C12[C])C([C])(C(=[C])[C])O[c]c([C])[c][C])=O;372.2585:[C]1[C]C(C([C])([C])[C]2[C][C]C([C])([C]([C])C12[C])[C](C(=[C])[C])O[c]c([C])c([C])o)=O;398.2545:[C]([C])[C]1C2([C])[C][C]C(C([C])([C])[C]2[C][C]C1([C])[C]3[C]c4c(c([C])c([C])oc4=O)O3)=O;408.22:[C]1[C]C(=[C])C2([C]c3c([c]c([C])oc3=O)O2)C4([C])[C][C][C]5C([C])([C])C([C][C]C5([C])[C]14)=O 424.261359632 CNP0187851 C27H36O4 81.0691:[C6H10-H]+;83.0489:[C5H8O-H]+;93.0695:[C7H10-H]+;95.0854:[C7H10]+H+;107.0852:[C8H10]+H+;109.0649:[C7H10O-H]+;109.1026:[C8H12]+H+;110.1062:[C8H14]+;111.0799:[C7H11O]+;119.0843:[C9H12-H]+;121.0645:[C8H11O-2H]+;123.0789:[C8H11O]+;133.1006:[C10H14-H]+;135.1162:[C10H14]+H+;173.1319:[C13H18-H]+;185.0933:[C13H15O-2H]+;186.0949:[C13H15O-H]+;186.1357:[C14H20-2H]+;200.1497:[C15H22-2H]+;205.1148:[C13H14O2+2H]+H+;227.1433:[C16H20O-H]+;228.1466:[C16H20O]+;232.1001:[C14H15O3]+H+;242.1618:[C17H24O-2H]+;253.1582:[C18H23O-2H]+;254.1638:[C18H23O-H]+;269.1906:[C19H27O-2H]+;270.1874:[C19H27O-H]+;301.1877:[C19H24O3]+H+;309.1857:[C21H27O2-2H]+;335.2361:[C24H33O-2H]+;336.2382:[C24H33O-H]+;337.2429:[C24H33O]+;354.2523:[C24H33O2]+H+;370.2754:[C25H36O2+H]+H+;372.2585:[C24H34O3+H]+H+;398.2545:[C25H34O4]+;408.22:[C26H33O4-H]+ UHFFFAOYSA ABBZZTOIFXCLFD 507.6506037460663 81.0691_56.9;83.0489_42.0;93.0695_209.8;95.0854_159.8;107.0852_159.8;109.0649_47.0;109.1026_73.9;110.1062_50.0;111.0799_56.9;119.0843_83.9;121.0645_51.9;123.0789_57.9;133.1006_97.9;135.1162_169.8;173.1319_68.9;185.0933_56.9;186.0949_44.0;186.1357_82.9;200.1497_48.0;205.1148_95.9;227.1433_209.8;228.1466_139.9;232.1001_70.9;242.1618_42.0;253.1582_56.9;254.1638_66.9;269.1906_43.0;270.1874_50.9;301.1877_95.9;309.1857_56.9;335.2361_289.7;336.2382_549.5;337.2429_67.9;354.2523_179.8;370.2754_99.9;372.2585_54.9;398.2545_74.9;408.22_219.8 38 138 753 753_CNP0187851 0.6805398854943223 0.4456969003099099 InChI=1S/C27H36O4/c1-15-8-9-20-25(6)12-11-21(28)24(4,5)19(25)10-13-26(20,7)27(15)14-18-22(31-27)16(2)17(3)30-23(18)29/h8,19-20H,9-14H2,1-7H3 1492.0;796.0;796.0;1492.0;1392.0;448.0;1404.0;1492.0;1392.0;1392.0;1392.0;1504.0;1244.0;1044.0;1492.0;1504.0;1392.0;1404.0;1392.0;1604.0;1856.0;1756.0;1504.0;1256.0;1156.0;1856.0;1756.0;1604.0;1492.0;1244.0;1880.0;1780.0;1680.0;960.0;1768.0;1604.0;1768.0;1616.0 2 81.0691:[C]([C])[C]([C])[C][C];83.0489:C([C])([C]([C])[C])=O;93.0695:[C]([C]=[C][C])[C][C][C];95.0854:[C]([C]=[C][C])[C][C][C];107.0852:[C]1[C]=C([C])[C][C]([C])[C]1;109.0649:[C]([C][C]=O)[C]([C])[C][C];109.1026:[C]([C]=[C][C])[C][C]([C])[C];110.1062:[C][C][C]([C]([C])[C])[C][C];111.0799:[C]([C])C([C])([C])C([C])=O;119.0843:[C]1[C]=C([C])[C]C([C])([C])[C]1;121.0645:[C]1[C]C([C]([C])[C][C]1[C])=O;123.0789:[C]1[C]C([C]([C])[C][C]1[C])=O;133.1006:[C]1[C]=C([C])[C]C([C])([C][C])[C]1;135.1162:[C]1[C]=C([C])[C]C([C])([C][C])[C]1;173.1319:[C]1[C]=C([C])[C]C2([C])[C][C][C][C]([C])[C]12;185.0933:[C]1[C]=C([C])C2([C][c]c([c][C])O2)[C]([C])[C]1;186.0949:[C]1[C]=C([C])C2([C][c]c([c][C])O2)[C]([C])[C]1;186.1357:[C]1[C]=C([C])[C]C2([C])[C][C][C]C([C])([C])[C]12;200.1497:[C]1[C]=C([C])[C]C2([C])[C][C][C]C([C])([C][C])[C]12;205.1148:[C][C]=C([C])[C]1[C]c(c(c([C])[c][C])O1)c=O;227.1433:[C]1[C]=C([C])C2([C][c][c]O2)C3([C])[C][C][C][C]([C])[C]13;228.1466:[C]1[C]=C([C])C2([C][c][c]O2)C3([C])[C][C][C][C]([C])[C]13;232.1001:C([C])(=[C])C1([C]c2c(c([C])c([C])oc2=O)O1)[C][C];242.1618:[C]1[C]=C([C])[C][C]([C])[C]1C2([C])[C][C]C(C([C])([C])[C]2)=O;253.1582:[C]1[C]=C([C])C2([C][c]c([c][C])O2)C3([C])[C][C][C][C]([C])[C]13;254.1638:[C]1[C]=C([C])C2([C][c]c([c][C])O2)C3([C])[C][C][C][C]([C])[C]13;269.1906:[C]1[C]=[C][C]([C])C2([C])[C][C][C]3C([C])([C])C([C][C]C3([C])[C]12)=O;270.1874:[C]1[C]=[C][C]([C])C2([C])[C][C][C]3C([C])([C])C([C][C]C3([C])[C]12)=O;301.1877:C([C])(=[C])C1([C]c2c(c([C])c([C])oc2=O)O1)[C]([C])[C]([C])[C]([C])[C];309.1857:[C]1[C]=[C]C2([C][c][c]O2)C3([C])[C][C][C]4C([C])([C])C([C][C]C4([C])[C]13)=O;335.2361:[C]1[C]=C([C])[C]([C][c][c][c][C])C2([C])[C][C][C]3C([C])([C])C([C][C]C3([C])[C]12)=O;336.2382:[C]1[C]=C([C])[C]([C][c][c][c][C])C2([C])[C][C][C]3C([C])([C])C([C][C]C3([C])[C]12)=O;337.2429:[C]1[C]=C([C])[C]([C][c][c][c][C])C2([C])[C][C][C]3C([C])([C])C([C][C]C3([C])[C]12)=O;354.2523:[C]1[C]=C([C])C2([C][c]c([c][C])O2)C3([C])[C][C][C]4C([C])([C])C([C][C]C4([C])[C]13)=O;370.2754:[C]1[C]C(C([C])([C])[C]2[C][C]C([C])([C]([C])C12[C])C([C])(C([C])=[C])O[c]c([C])[c][C])=O;372.2585:[C]1[C]C(C([C])([C])[C]2[C][C]C([C])([C]([C])C12[C])[C](C([C])=[C])O[c]c([C])c([C])o)=O;398.2545:[C]1[C]=C([C])C2([C]c3c(c([C])c([C])oc3=O)O2)[C]([C])[C]1C4([C])[C][C]C(C([C])([C])[C]4)=O;408.22:[C]1[C]=[C]C2([C]c3c(c([C])c([C])oc3=O)O2)C4([C])[C][C][C]5C([C])([C])C([C][C]C5([C])[C]14)=O 424.261359632 CNP0316481 C27H36O4 81.0691:[C6H10-H]+;83.0489:[C5H8O-H]+;93.0695:[C7H10-H]+;95.0854:[C7H10]+H+;107.0852:[C8H10]+H+;109.0649:[C7H10O-H]+;109.1026:[C8H12]+H+;110.1062:[C8H14]+;111.0799:[C7H11O]+;119.0843:[C9H12-H]+;121.0645:[C8H11O-2H]+;123.0789:[C8H11O]+;133.1006:[C10H14-H]+;135.1162:[C10H14]+H+;173.1319:[C13H18-H]+;185.0933:[C13H15O-2H]+;186.0949:[C13H15O-H]+;186.1357:[C14H20-2H]+;200.1497:[C15H22-2H]+;205.1148:[C13H14O2+2H]+H+;227.1433:[C16H20O-H]+;228.1466:[C16H20O]+;232.1001:[C14H15O3]+H+;242.1618:[C17H24O-2H]+;253.1582:[C18H23O-2H]+;254.1638:[C18H23O-H]+;269.1906:[C19H27O-2H]+;270.1874:[C19H27O-H]+;301.1877:[C19H23O3+H]+H+;309.1857:[C21H27O2-2H]+;335.2361:[C24H33O-2H]+;336.2382:[C24H33O-H]+;337.2429:[C24H33O]+;354.2523:[C24H33O2]+H+;370.2754:[C25H36O2+H]+H+;372.2585:[C24H34O3+H]+H+;398.2545:[C25H32O4+H]+H+;408.22:[C26H33O4-H]+ UHFFFAOYSA BYXZSSYEJYOJRF 504.85262940059 81.0691_56.9;83.0489_42.0;93.0695_209.8;95.0854_159.8;107.0852_159.8;109.0649_47.0;109.1026_73.9;110.1062_50.0;111.0799_56.9;119.0843_83.9;121.0645_51.9;123.0789_57.9;133.1006_97.9;135.1162_169.8;173.1319_68.9;185.0933_56.9;186.0949_44.0;186.1357_82.9;200.1497_48.0;205.1148_95.9;227.1433_209.8;228.1466_139.9;232.1001_70.9;242.1618_42.0;253.1582_56.9;254.1638_66.9;269.1906_43.0;270.1874_50.9;301.1877_95.9;309.1857_56.9;335.2361_289.7;336.2382_549.5;337.2429_67.9;354.2523_179.8;370.2754_99.9;372.2585_54.9;398.2545_74.9;408.22_219.8 38 138 753 753_CNP0316481 0.6816189156540978 0.4339707156492625 InChI=1S/C27H36O4/c1-31-25-19-22(28)18-21-15-13-11-9-7-5-3-2-4-6-8-10-12-14-20-16-23(29)27(26(21)25)24(30)17-20/h3,5,16-19,28-30H,2,4,6-15H2,1H3 796.0;1784.0;696.0;2020.0;796.0;460.0;2020.0;1920.0;796.0;696.0;1920.0;2120.0;1256.0;1920.0;1156.0;1056.0;2120.0;1056.0;1920.0;1920.0;2120.0;2120.0;1156.0;1056.0;2020.0;1256.0;1156.0;2020.0;2384.0;1056.0;1256.0;1056.0;1156.0;1056.0;1156.0;1056.0;1920.0;2120.0;2020.0;2120.0;1784.0;1672.0;796.0;720.0;2120.0 2 81.0691:[C](=[C])[C][C][C][C];83.0489:[c]([c])[c][c]O[C];93.0695:[C]([C])[C][C]c([c])[c];95.0854:[C](=[C])[C][C][C][C][C];107.0852:[C](=[C])[C][C][C][C][C][c];109.0649:[C]([C])[C]c([c])[c][c][O];109.1026:[C]([C])=[C][C][C][C][C][C];110.1062:[C]([C])=[C][C][C][C][C][C];111.0799:[C]([C])[C][C][c][c][c][O];119.0843:[C](=[C])[C][C][C][C][C][c][c];121.0645:[C]([C])c1[c][c][c]c([c]1)[O];123.0789:[C]([C])[C][C]c([c])[c][c][O];133.0645:[C]([C])[C]c1[c][c][c]c([c]1)[O];133.1006:[C]([C])=[C][C][C][C][C][C][c][c];135.1162:[C]([C])=[C][C][C][C][C][C][c][c];147.1178:[C]([C][C])=[C][C][C][C][C][C][c][c];173.095:[C]([C])[C][C][C][C]c1[c][c][c]c([c]1)[O];175.1111:[C]([C])[C][C][C][C]c1[c][c][c]c([c]1)[O];185.0933:[C](=[C])[C][C][C][C][C]c1[c]c([c][c][c]1)[O];186.0949:[C](=[C])[C][C][C][C][C]c1[c]c([c][c][c]1)[O];205.1148:[C]([C])[C][C][C][C][C]c1[c]c([c]c([c]1)[O])[O];208.121:[C]([C])[C]c1[c]c(c(c([c]1)[O])-[c][c]O[C])[O];227.1433:[C]([C][C])=[C][C][C][C][C][C]c1[c][c][c]c([c]1)O[C];228.1466:[C]([C][C])=[C][C][C][C][C][C]c1[c][c][c]c([c]1)O[C];232.1001:[C]([C])[C][C]c1[c]c(c(c([c]1)[O])-[c]c([c])O[C])[O];236.1511:[C]([C])[C][C][C]c1[c]c(c(c([c]1)[O])-[c][c]O[C])[O];241.1589:[C]([C][C][C])=[C][C][C][C][C][C]c1[c][c][c]c([c]1)O[C];242.1618:[C]([C][C][C])=[C][C][C][C][C][C]c1[c][c][c]c([c]1)O[C];250.11:[C]([C])[C][C]c1[c]c([c]c(c1-c([c][O])[c][O])O[C])[O];254.1638:[C]([C][C][C][C])=[C][C][C][C][C][C]c1[c][c][c]c([c]1)O[C];262.1627:[C]([C])[C][C][C][C]c1[c]c(c(c([c]1)[O])-[c]c([c])O[C])[O];264.1824:[C]([C])[C][C][C][C][C]c1[c]c(c(c([c]1)[O])-[c][c]O[C])[O];266.1068:[C]([C])[C][C][C]c1[c]c(c(c([c]1)[O])-c2[c][c]c([c][c]2)[O])[O];268.1192:[C]([C])[C][C][C]c1[c]c(c(c([c]1)[O])-c2[c][c]c([c][c]2)[O])[O];269.1906:[C]([C][C][C][C][C])=[C][C][C][C][C][C]c1[c][c][c]c([c]1)O[C];270.1874:[C]([C][C][C][C][C])=[C][C][C][C][C][C]c1[c][c][c]c([c]1)O[C];301.1877:[C]([C])[C][C][C][C][C]c1[c]c(c(c([c]1)[O])-c([c][C][C])[c]O[C])[O];309.1857:[C](=[C])[C][C][C][C][C]c([c])[c]-c1c([c]c([C][C][C][C][C])[c]c1[O])[O];317.2251:[C]([C])[C][C][C][C][C]c1[c]c(c(c([c]1)[O])-c([c][C][C][C])[c]O[C])[O];318.2272:[C]([C])[C][C][C][C][C]c1[c]c(c(c([c]1)[O])-c([c][C][C][C])[c]O[C])[O];354.2523:[C]=1[C][C][C][C][C][C][C]c2[c][c]c(c([c]2)[O])-c([c][C][C][C][C][C][C]1)[c]O[C];372.2585:[C]([C][C][C][C][C][C][C])=[C][C][C][C][C][C]c1[c]c([c]c(c1-[c]c([c])[O])O[C])[O];389.2514:[C]=1[C][C][C][C][C][C][C]c2[c][c]c(c([c]2)[O])-c3c([C][C][C][C][C][C]1)[c][c][c]c3O[C];398.2545:[C]([C])[C][C][C][C][C]c1[c]c(c(c([c]1)[O])-c2c([C][C][C][C][C])[c]c([c]c2O[C])[O])[O];408.22:[C]=1[C][C][C][C][C][C][C]c2[c]c(c(c([c]2)[O])-c3c([C][C][C][C][C][C]1)[c]c([c]c3[O])[O])[O] 424.261359632 CNP0150198 C27H36O4 81.0691:[C6H10-H]+;83.0489:[C5H4O+2H]+H+;93.0695:[C7H10-H]+;95.0854:[C7H12-H]+;107.0852:[C8H12-H]+;109.0649:[C7H9O]+;109.1026:[C8H14-H]+;110.1062:[C8H14]+;111.0799:[C7H10O]+H+;119.0843:[C9H13-2H]+;121.0645:[C8H6O+2H]+H+;123.0789:[C8H11O]+;133.0645:[C9H8O]+H+;133.1006:[C10H15-2H]+;135.1162:[C10H15]+;147.1178:[C11H17-2H]+;173.095:[C12H14O-H]+;175.1111:[C12H14O]+H+;185.0933:[C13H14O-H]+;186.0949:[C13H14O]+;205.1148:[C13H18O2-H]+;208.121:[C12H13O3+2H]+H+;227.1433:[C16H20O-H]+;228.1466:[C16H20O]+;232.1001:[C14H16O3]+;236.1511:[C14H17O3+2H]+H+;241.1589:[C17H22O-H]+;242.1618:[C17H22O]+;250.11:[C14H16O4+H]+H+;254.1638:[C18H24O-2H]+;262.1627:[C16H20O3+H]+H+;264.1824:[C16H21O3+2H]+H+;266.1068:[C17H16O3-2H]+;268.1192:[C17H16O3]+;269.1906:[C19H26O-H]+;270.1874:[C19H26O]+;301.1877:[C19H25O3]+;309.1857:[C21H27O2-2H]+;317.2251:[C20H27O3+H]+H+;318.2272:[C20H27O3+2H]+H+;354.2523:[C24H31O2+2H]+H+;372.2585:[C24H34O3+H]+H+;389.2514:[C27H32O2]+H+;398.2545:[C25H34O4]+;408.22:[C26H33O4-H]+ UHFFFAOYSA ZYGGJLPOXFHXPT 491.57007088459335 81.0691_56.9;83.0489_42.0;93.0695_209.8;95.0854_159.8;107.0852_159.8;109.0649_47.0;109.1026_73.9;110.1062_50.0;111.0799_56.9;119.0843_83.9;121.0645_51.9;123.0789_57.9;133.0645_52.9;133.1006_97.9;135.1162_169.8;147.1178_99.9;173.095_43.0;175.1111_61.9;185.0933_56.9;186.0949_44.0;205.1148_95.9;208.121_65.9;227.1433_209.8;228.1466_139.9;232.1001_70.9;236.1511_109.9;241.1589_43.0;242.1618_42.0;250.11_67.9;254.1638_66.9;262.1627_49.0;264.1824_41.0;266.1068_74.9;268.1192_42.0;269.1906_43.0;270.1874_50.9;301.1877_95.9;309.1857_56.9;317.2251_57.9;318.2272_109.9;354.2523_179.8;372.2585_54.9;389.2514_58.9;398.2545_74.9;408.22_219.8 45 138 753 753_CNP0150198 0.6884879736582484 0.4156989100094173 InChI=1S/C27H36O4/c1-17-14-19(28)15-18-9-13-27(6,30-23(17)18)16-21-20-10-12-26(4,5)31-24(21)25(2,3)11-7-8-22(20)29/h10,12,14-15,24,28H,7-9,11,13,16H2,1-6H3 1668.0;808.0;1268.0;696.0;1932.0;1539.0;448.0;2032.0;1572.0;796.0;1604.0;1068.0;1268.0;708.0;1144.0;808.0;1604.0;1504.0;708.0;1404.0;808.0;1404.0;1492.0;1628.0;1320.0;808.0;1320.0;1256.0;1504.0;808.0;708.0;1516.0;2120.0;1756.0;1044.0;1280.0;1504.0 2 81.0691:[C](=[C][C])[C]([C])[C];83.0489:[C](=[C])C([C])([C])[O];91.0542:c1([C])[c][c][c][c][c]1;93.0695:[C][C]c([c])[c][c][C];95.0854:[C]([C][C][C]([C])[C])[C];107.0852:[C][C]c([c])[c]c([C])[c];109.0649:[C]1[C][c][c]OC1([C])[C];111.0799:[C]([C][C][C]([C])[C])[C]=O;117.0692:[C][C]c1[c][c][c]c([C])[c]1;119.0843:[C][C]c1[c][c][c]c([C])[c]1;121.0645:c1([C])[c]c([c]c([C])[c]1)[O];123.0789:[C]1=[C][C]=[C][C]OC1([C])[C];133.0645:[C][C]c1[c]c([c]c([C])[c]1)[O];173.095:[C]1[C]c2[c][c][c]c([C])c2OC1([C])[C];175.1111:[C]1[C]c2[c][c][c]c([C])c2OC1([C])[C];185.0933:[C]1[C]c2[c][c][c]c([C])c2OC1([C])[C][C];186.0949:[C]1[C]c2[c][c][c]c([C])c2OC1([C])[C][C];205.1148:[C]1=[C]C(=[C][C]([C]([C])[C])OC1([C])[C])C([C])=O;208.121:[C]1=[C]C(=C([C][C]([C])[O])[C]OC1([C])[C])[C]=O;223.1253:[C]1=[C]C(=C([C][C]([C])[O])[C]OC1([C])[C])C([C])=O;232.1001:[C]([C])C(C=1[C]=[C]C([C])([C])O[C]C1[C][C]([C])[O])=O;236.1511:[C]([C])C(C=1[C]=[C]C([C])([C])O[C]C1[C][C]([C])[O])=O;262.1627:[C]1=[C]C(=C([C][C]([C])[O])[C]([C]([C])[C])OC1([C])[C])C([C])=O;264.1824:[C]1[C][C]C([C])([C])[C](C([C][C]([C])[O])=[C]C1=O)O[C]([C])[C];268.1192:[C]=[C]C(=[C][C]C1([C])[C][C]c2[c]c([c]c([C])c2O1)[O])[C]=O;270.1874:[C]1[C][C]C([C])([C])[C]C([C][C]([C])[C])=C([C]=[C][C]([C])[C])C1=O;292.2106:[C]1[C][C]C([C])([C])[C]2C([C][C]([C])[O])=C([C]=[C]C([C])([C])O2)C1=O;301.1877:[C]1[C][C][C]([C])[C]2C([C]C([C])([C][C])[O])=C([C]=[C]C([C])([C])O2)C1=O;309.1857:[C]=[C][C]=C([C]C1([C])[C][C]c2[c]c([c]c([C])c2O1)[O])[C]C([C])([C])[C];317.2251:[C]1[C][C]C([C])([C])[C]2C([C]C([C])([C][C])[O])=C([C]=[C]C([C])([C])O2)C1=O;318.2272:[C]1[C][C]C([C])([C])[C]2C([C]C([C])([C][C])[O])=C([C]=[C]C([C])([C])O2)C1=O;354.2523:[C]1=[C][C]=C([C][C]([C])[C][C]c2[c]c([c]c([C])[c]2)[O])[C](C([C])([C])[C])OC1([C])[C];370.2754:[C][C][C]C([C])([C])[C]1C([C]C2([C])[C][C]c([c])c(c([C])[c])O2)=[C][C]=[C]C([C])([C])O1;372.2585:[C]([C])C([C])([C])[C]([C][C]C([C])([C])Oc1c([C])[c]c([c]c1[C])[O])OC([C])([C])[C]=[C];389.2514:[C]1[C][C]C([C])([C])[C]2C([C][C]([C])[C][C]c3[c][c][c]c([C])[c]3)=C([C]=[C]C([C])([C])O2)C1=O;398.2545:[C]1[C][C]C([C])([C])[C](C([C]C2([C])[C][C]c3[c]c([c]c([C])c3O2)[O])=[C]C1=O)O[C]([C])[C];408.22:[C]1[C][C]C([C])([C])[C]2C([C]C3([C])[C][C]c4[c]c([c][c]c4O3)[O])=C([C]=[C]C([C])([C])O2)C1=O 424.261359632 CNP0256525 C27H36O4 81.0691:[C6H8]+H+;83.0489:[C5H8O-H]+;91.0542:[C7H4+2H]+H+;93.0695:[C7H8]+H+;95.0854:[C7H12-H]+;107.0852:[C8H9+H]+H+;109.0649:[C7H9O]+;111.0799:[C7H12O-H]+;117.0692:[C9H8]+H+;119.0843:[C9H8+2H]+H+;121.0645:[C8H8O]+H+;123.0789:[C8H9O+H]+H+;133.0645:[C9H10O-H]+;173.095:[C12H13O]+;175.1111:[C12H13O+H]+H+;185.0933:[C13H13O]+;186.0949:[C13H13O]+H+;205.1148:[C13H17O2]+;208.121:[C12H14O3+H]+H+;223.1253:[C13H16O3+2H]+H+;232.1001:[C14H18O3-2H]+;236.1511:[C14H18O3+H]+H+;262.1627:[C16H22O3]+;264.1824:[C16H24O3]+;268.1192:[C17H17O3-H]+;270.1874:[C19H28O-2H]+;292.2106:[C18H26O3+H]+H+;301.1877:[C19H27O3-2H]+;309.1857:[C21H26O2-H]+;317.2251:[C20H30O3-H]+;318.2272:[C20H30O3]+;354.2523:[C24H32O2+H]+H+;370.2754:[C25H35O2+2H]+H+;372.2585:[C24H34O3+H]+H+;389.2514:[C27H35O2-2H]+;398.2545:[C25H34O4]+;408.22:[C26H33O4-H]+ UHFFFAOYSA KBFOCGHMSLRJND 470.8731149157316 81.0691_56.9;83.0489_42.0;91.0542_82.9;93.0695_209.8;95.0854_159.8;107.0852_159.8;109.0649_47.0;111.0799_56.9;117.0692_91.9;119.0843_83.9;121.0645_51.9;123.0789_57.9;133.0645_52.9;173.095_43.0;175.1111_61.9;185.0933_56.9;186.0949_44.0;205.1148_95.9;208.121_65.9;223.1253_329.7;232.1001_70.9;236.1511_109.9;262.1627_49.0;264.1824_41.0;268.1192_42.0;270.1874_50.9;292.2106_65.9;301.1877_95.9;309.1857_56.9;317.2251_57.9;318.2272_109.9;354.2523_179.8;370.2754_99.9;372.2585_54.9;389.2514_58.9;398.2545_74.9;408.22_219.8 37 138 753 753_CNP0256525 0.6836588762639911 0.4123854634060291 InChI=1S/C27H36O4/c1-18-14-20(28)15-19-8-11-25(5,30-22(18)19)17-21-16-24(4)9-7-10-26(24,6)27(29-21)13-12-23(2,3)31-27/h12-16,28H,7-11,17H2,1-6H3 1044.0;808.0;1268.0;696.0;1408.0;796.0;448.0;2032.0;1572.0;960.0;960.0;1672.0;1068.0;1256.0;708.0;1404.0;808.0;1256.0;2132.0;1056.0;708.0;2132.0;2032.0;708.0;1404.0;808.0;1504.0;2032.0;1628.0;1332.0;808.0;1332.0;1168.0;1256.0;1168.0;808.0;708.0;1944.0;2020.0;1044.0;1280.0;1868.0 2 81.0691:[C]1[C][C][C]([C])[C]1;83.0489:[C]=[C]C([C])([C])[O];91.0542:c1([C])[c][c][c][c][c]1;93.0695:[C]1[C][C][C]([C])[C]1[C];95.0854:[C]1[C][C][C]([C])[C]1[C];107.0852:[C][C]c([c])[c]c([C])[c];109.0649:[C]1[C][c][c]OC1([C])[C];109.1026:[C]1[C][C][C]([C])C1([C])[C];110.1062:[C]1[C][C][C]([C])C1([C])[C];111.0799:[C]1[C][c][c]OC1([C])[C];117.0692:[C][C]c1[c][c][c]c([C])[c]1;119.0843:[C]1[C][C][C]([C])C1([C])[C]=[C];121.0645:c1([C])[c]c([c]c([C])[c]1)[O];123.0789:[C]1=[C]C([C])([C])O[C]1[C][C];133.0645:[C][C]c1[c]c([c]c([C])[c]1)[O];133.1006:[C]1[C][C][C]([C])C1([C])[C]=[C][C];135.1162:[C]1[C][C][C]([C])C1([C])[C]=[C][C];173.095:[C]1[C]c2[c][c][c]c([C])c2OC1([C])[C];175.1111:[C]1[C]c2[c][c][c]c([C])c2OC1([C])[C];185.0933:[C]1[C]c2[c][c][c]c([C])c2OC1([C])[C][C];186.0949:[C]1[C]c2[c][c][c]c([C])c2OC1([C])[C][C];205.1148:[C]1=[C]C([C])([C])OC12[C]([C])C([C])([C])[C]=[C]O2;208.121:c1([C])[c]c([c][c]c1OC([C])([C])[C][C][O])[O];228.1466:[C]1[C][C][C]([C])C1([C])[C]=[C][C]C2([C])[C][C][c][c]O2;232.1001:[C]1[C]c2[c]c([c]c([C])c2OC1([C])[C]C(=[C])[O])[O];241.1589:[C]1[C][C][C]([C])C1([C])[C]=[C][C]C2([C])[C][C]c([c])[c]O2;242.1618:[C]1[C][C][C]([C])C1([C])[C]=[C][C]C2([C])[C][C]c([c])[c]O2;262.1627:[C]1=[C]C([C])([C])OC12C([C])([C])[C]([C])[C]=C([C][C]([C])[O])O2;264.1824:[C]1=[C]C([C])([C])OC12C([C])([C])[C]([C])[C]=C([C][C]([C])[O])O2;269.1906:[C]1[C][C][C]([C])C1([C])[C]=[C][C]C2([C])[C][C]c([c])c([c][C])O2;270.1874:[C]1[C][C]C2([C])C1([C])[C]=C([C][C]([C])[C])O[C]2[C]=[C][C]([C])[C];292.2106:[C]1[C][C]C2([C])C1([C])[C]=C([C][C]([C])[O])OC32[C]=[C]C([C])([C])O3;293.1891:[C]1[C][C][C]([C])C1([C])[C]=[C][C]C2([C])[C][C]c3[c][c][c]c([C])c3O2;301.1877:[C]1[C][C]C2([C])C1([C])[C]=C([C]C([C])([C][C])[O])OC32[C]=[C][C]([C])O3;309.1857:[C]1[C][C][C]([C])C1([C])[C]=C([C]C2([C])[C][C]c3[c][c][c]c([C])c3O2)[O];317.2251:[C]1[C][C]C2([C])C1([C])[C]=C([C]C([C])([C][C])[O])OC32[C]=[C]C([C])([C])O3;318.2272:[C]1[C][C]C2([C])C1([C])[C]=C([C]C([C])([C][C])[O])OC32[C]=[C]C([C])([C])O3;354.2523:[C]1[C][C]C([C])(C1([C])[C]=[C][C]C2([C])[C][C][c]c([c][C])O2)[C]3[C]=[C]C([C])([C])O3;372.2585:[C]([C])C1([C])C([C])([C])[C]=C([C]C([C])([C][C])O[c]c([C])[c])OC21[C]=[C]C([C])([C])O2;389.2514:[C]1[C][C]C([C])(C1([C])[C]=[C][C]C2([C])[C][C]c3[c][c][c]c([C])c3O2)[C]4[C]=[C]C([C])([C])O4;398.2545:[C]1[C][C]C2([C])C1([C])[C]=C([C]C3([C])[C][C]c4[c]c([c]c([C])c4O3)[O])O[C]2O[C]([C])[C];408.22:[C]1[C][C]C2([C])C1([C])[C]=C([C]C3([C])[C][C]c4[c]c([c][c]c4O3)[O])OC52[C]=[C]C([C])([C])O5 424.261359632 CNP0184973 C27H36O4 81.0691:[C6H9]+;83.0489:[C5H8O-H]+;91.0542:[C7H4+2H]+H+;93.0695:[C7H10-H]+;95.0854:[C7H12-H]+;107.0852:[C8H9+H]+H+;109.0649:[C7H9O]+;109.1026:[C8H13]+;110.1062:[C8H13]+H+;111.0799:[C7H9O+H]+H+;117.0692:[C9H8]+H+;119.0843:[C9H13-2H]+;121.0645:[C8H8O]+H+;123.0789:[C8H11O]+;133.0645:[C9H10O-H]+;133.1006:[C10H15-2H]+;135.1162:[C10H15]+;173.095:[C12H13O]+;175.1111:[C12H13O+H]+H+;185.0933:[C13H13O]+;186.0949:[C13H13O]+H+;205.1148:[C13H17O2]+;208.121:[C12H13O3+2H]+H+;228.1466:[C16H22O-2H]+;232.1001:[C14H16O3]+;241.1589:[C17H23O-2H]+;242.1618:[C17H23O-H]+;262.1627:[C16H22O3]+;264.1824:[C16H22O3+H]+H+;269.1906:[C19H26O-H]+;270.1874:[C19H28O-2H]+;292.2106:[C18H26O3+H]+H+;293.1891:[C21H26O-H]+;301.1877:[C19H27O3-2H]+;309.1857:[C21H26O2-H]+;317.2251:[C20H30O3-H]+;318.2272:[C20H30O3]+;354.2523:[C24H33O2]+H+;372.2585:[C24H34O3+H]+H+;389.2514:[C27H35O2-2H]+;398.2545:[C25H34O4]+;408.22:[C26H33O4-H]+ UHFFFAOYSA MDBHLEZYLMCUFV 467.11988659187335 81.0691_56.9;83.0489_42.0;91.0542_82.9;93.0695_209.8;95.0854_159.8;107.0852_159.8;109.0649_47.0;109.1026_73.9;110.1062_50.0;111.0799_56.9;117.0692_91.9;119.0843_83.9;121.0645_51.9;123.0789_57.9;133.0645_52.9;133.1006_97.9;135.1162_169.8;173.095_43.0;175.1111_61.9;185.0933_56.9;186.0949_44.0;205.1148_95.9;208.121_65.9;228.1466_139.9;232.1001_70.9;241.1589_43.0;242.1618_42.0;262.1627_49.0;264.1824_41.0;269.1906_43.0;270.1874_50.9;292.2106_65.9;293.1891_43.0;301.1877_95.9;309.1857_56.9;317.2251_57.9;318.2272_109.9;354.2523_179.8;372.2585_54.9;389.2514_58.9;398.2545_74.9;408.22_219.8 42 138 753 753_CNP0184973 0.6669982405546766 0.3741549183014408 InChI=1S/C27H36O4/c1-15-17-11-21-26(4)9-7-22(28)25(2,3)20(26)13-23(29)27(21,5)18(17)12-19(30-6)24(15)16-8-10-31-14-16/h8,10,12,14,20-23,28-29H,7,9,11,13H2,1-6H3 1156.0;1244.0;1920.0;796.0;2020.0;448.0;2020.0;1920.0;1492.0;2020.0;1920.0;1144.0;1244.0;2182.0;1044.0;2382.0;1156.0;1920.0;1784.0;1256.0;1044.0;1144.0;1144.0;1784.0;1684.0;1920.0;1920.0;1920.0;2020.0;1772.0;1256.0;1144.0;1224.0;1784.0;2648.0;720.0;1144.0 2 81.0691:[C][C][C][C]([C])[C];83.0489:[C][C][C]([C][C])[O];91.0542:[c]1[C][C][C]([C])c1[c];93.0695:[c]1[C][C][C]([C])c1[c];107.0852:[c]([C])c1[C][C][C]([C])[c]1;109.0649:[c]1[C][C]C([C])([c]1)[C][O];111.0799:[C]([C][C][O])[C]([C])[C][C];117.0692:[c]([C])c1[C][C][C]([C])c1[c];119.0843:[c]([C])c1[C][C][C]([C])c1[c];121.0645:c1([C])[c][c][c]c([c]1)O[C];123.0789:[C]1[C][C]([C]([C])[C][C]1[C])[O];133.0645:c1([C])c([C])[c][c]c([c]1)O[C];135.1162:[C]1[C][C]C([C])([C])[C]([C])[C]1[C];173.095:c1([C])c2[C][C][C]([C])c2[c]c([c]1)O[C];175.1111:c1([C])c2[C][C][C]([C])c2[c]c([c]1)O[C];185.0933:c1([C])c2[C][C][C]([C])c2[c]c(c1-[c])O[C];186.0949:c1([C])c2[C][C][C]([C])c2[c]c(c1-[c])O[C];205.1148:c1([C])c2[C][C]C([C])(c2[c]c([c]1)O[C])[C][O];225.1233:[c][c]c([c])-c1c([C])c2[C][C][C]([C])c2[c]c1O[C];227.1433:[c][c]c([c])-c1c([C])c2[C][C][C]([C])c2[c]c1O[C];232.1001:[c]1[c]c([c]o1)-c([c][C])c([c][c][C]([C])[C][O])O[C];242.1618:[C]1[C][C]C([C])([C])[C]2[C][C](C3([C])[c][c][C][C]3C12[C])[O];250.11:[c]1[c]c([c]o1)-c2c([C])c3[C][C]C([C])(c3[c][c]2)[C]([C])[O];268.1192:[c]1[c]c([c]o1)-c2[c]c3[C][C]C([C])(c3[c]c2O[C])[C]([C])[O];269.1906:[C]1[C][C]C([C])([C])[C]2[C][C](C3([C])[c]c([C][C]3C12[C])[c][C])[O];270.1874:[C]1[C][C]C([C])([C])[C]2[C][C](C3([C])[c]c([C][C]3C12[C])[c][C])[O];292.2106:[c]([c][c]O[C])C1([C])[C]C([C])([C])[C]([C][C]1[O])C([C])([C])[C]([C])[O];294.2272:[c]([c][c]O[C])C1([C])[C]C([C])([C])[C]([C][C]1[O])C([C])([C])[C]([C])[O];301.1877:[C]1[C][C]([C]([C])[C]2[C][C](C3([C])c([c][c]O[C])[c][C][C]3C12[C])[O])[O];309.1857:[c]1[c]c([c]o1)-c2c([C])c3[C][C]4C([C])([C])[C][C][C](C4([C])c3[c][c]2)[O];317.2251:[C]([C][C][O])C1([C])[C][C][C](C2([C])c3[c]c([c]c([C])c3[C][C]12)O[C])[O];318.2272:[C]1[C][C](C([C])([C])[C]2[C][C](C3([C])c([c][c]O[C])[c][C][C]3C12[C])[O])[O];354.2523:[C]1[C][C]C([C])([C])[C]2[C][C](C3([C])c4[c]c(c(c([C])c4[C][C]3C12[C])-[c])O[C])[O];372.2585:[C]1[C][C](C([C])([C])[C]2[C][C](C3([C])[c]c([C][C]3C12[C])c([C])c(-[c][c])[c]O[C])[O])[O];389.2514:[C]1[C][C]C([C])([C])[C]2[C][C]C3([C])c4[c]c(c(c([C])c4[C][C]3C12[C])-c5[c][c]o[c]5)O[C];398.2545:[c]1[c]c([c]o1)-c2c([C])c3[C][C]4[C]([C])[C]([C][C](C4([C])c3[c]c2O[C])[O])C([C])([C])[C][O];408.22:[C]1[C][C](C([C])([C])[C]2[C][C](C3([C])c4[c]c(c([c]c4[C][C]3C12[C])-c5[c][c]o[c]5)O[C])[O])[O] 424.261359632 CNP0140455 C27H36O4 81.0691:[C6H10-H]+;83.0489:[C5H9O-2H]+;91.0542:[C7H7]+;93.0695:[C7H7+H]+H+;107.0852:[C8H9+H]+H+;109.0649:[C7H8O]+H+;111.0799:[C7H12O-H]+;117.0692:[C9H10-H]+;119.0843:[C9H10]+H+;121.0645:[C8H7O+H]+H+;123.0789:[C8H13O-2H]+;133.0645:[C9H9O]+;135.1162:[C10H16-H]+;173.095:[C12H13O]+;175.1111:[C12H13O+H]+H+;185.0933:[C13H13O]+;186.0949:[C13H13O]+H+;205.1148:[C13H15O2+H]+H+;225.1233:[C16H16O]+H+;227.1433:[C16H16O+2H]+H+;232.1001:[C14H15O3]+H+;242.1618:[C17H24O-2H]+;250.11:[C17H16O2-2H]+;268.1192:[C17H17O3-H]+;269.1906:[C19H27O-2H]+;270.1874:[C19H27O-H]+;292.2106:[C18H28O3]+;294.2272:[C18H28O3+H]+H+;301.1877:[C19H27O3-2H]+;309.1857:[C21H22O2+2H]+H+;317.2251:[C20H27O3+H]+H+;318.2272:[C20H30O3]+;354.2523:[C24H31O2+2H]+H+;372.2585:[C24H33O3+2H]+H+;389.2514:[C27H32O2]+H+;398.2545:[C25H32O4+H]+H+;408.22:[C26H33O4-H]+ UHFFFAOYSA YDLXVDBWQZWRFB 423.81514023611294 81.0691_56.9;83.0489_42.0;91.0542_82.9;93.0695_209.8;107.0852_159.8;109.0649_47.0;111.0799_56.9;117.0692_91.9;119.0843_83.9;121.0645_51.9;123.0789_57.9;133.0645_52.9;135.1162_169.8;173.095_43.0;175.1111_61.9;185.0933_56.9;186.0949_44.0;205.1148_95.9;225.1233_40.0;227.1433_209.8;232.1001_70.9;242.1618_42.0;250.11_67.9;268.1192_42.0;269.1906_43.0;270.1874_50.9;292.2106_65.9;294.2272_54.9;301.1877_95.9;309.1857_56.9;317.2251_57.9;318.2272_109.9;354.2523_179.8;372.2585_54.9;389.2514_58.9;398.2545_74.9;408.22_219.8 37 138 753 753_CNP0140455 0.6397997068965918 0.369378128308532 InChI=1S/C27H36O4/c1-18(2)12-24(28)13-19(3)8-7-9-20(4)14-25(29)15-21(5)10-11-23-17-26(30)16-22(6)27(23)31/h8,10,12,14,16-17,30-31H,7,9,11,13,15H2,1-6H3 796.0;348.0;1772.0;1224.0;1160.0;960.0;448.0;796.0;796.0;696.0;796.0;696.0;1291.0;796.0;696.0;1772.0;972.0;1291.0;1672.0;1091.0;612.0;1291.0;1772.0;1772.0;1672.0;708.0;1672.0;808.0;1291.0;1191.0;612.0;708.0;1772.0;1784.0;960.0;720.0;1672.0 2 81.0691:[C]([C][C])=C([C])[C];83.0489:C([C])([C])=[C][C]=O;91.0542:[C]([C]=C([C])[C])[c][c];93.0695:[C]([C][C][C][C])=[C][C];95.0854:[C]([C][C][C][C])=[C][C];107.0852:[C]([C][C]C([C])=[C])=[C][C];109.0649:[C]([C])C([C])=[C]C([C])=O;109.1026:[C]([C][C]C([C])=[C])=[C][C];110.1062:[C]([C][C]C([C])=[C])=[C][C];111.0799:[C]([C])C([C])=[C]C([C])=O;119.0843:C([C])([C])=[C][C][C]C([C])=[C];121.0645:[C]([C])=[C]C([C]C([C])=[C])=O;123.0789:[C]([C])=[C]C([C]C([C])=[C])=O;133.0645:[C]([C])c1[c][c][c]c([C])c1[O];133.1006:[C]([C])=C([C])[C][C][C]=C([C])[C];135.1162:[C]([C])=C([C])[C][C][C]=C([C])[C];147.1178:[C]([C][C])=C([C])[C][C][C]=C([C])[C];173.095:[C]([C]=C([C])[C])c1[c][c][c]c([C])c1[O];175.1111:[C]([C]=C([C])[C])c1[c][c][c]c([C])c1[O];205.1148:[C]([C][C]C([C])=[C]C([C])=O)=C([C])[C]C([C])=O;208.121:[C]([C]=C([C])[C][C]=O)c([c][c][O])c([c][C])[O];227.1433:[C]([C][C]C([C])=[C]C([C]C([C])=[C][C][c][c])=O)=[C][C];228.1466:[C]([C][C]C([C])=[C]C([C]C([C])=[C][C][c][c])=O)=[C][C];232.1001:[C]([C]=C([C])[C]C([C])=O)c1[c]c([c]c([C])c1[O])[O];236.1511:[C]([C]=C([C])[C]C([C]=C([C])[C])=O)c([c][c][O])[c][O];241.1589:[C]([C][C]C([C])=[C]C([C]C([C])=[C][C][c][c])=O)=C([C])[C];242.1618:[C]([C][C]C([C])=[C]C([C]C([C])=[C][C][c][c])=O)=C([C])[C];262.1627:[C]([C])C([C])=[C]C([C]C([C])=[C][C]c([c]c([c])[O])[c][O])=O;269.1906:[C]([C][C]C([C])=[C]C([C]C([C])=[C])=O)=C([C])[C][C][C]=C([C])[C];270.1874:[C]([C][C]C([C])=[C]C([C]C([C])=[C])=O)=C([C])[C][C][C]=C([C])[C];301.1877:[C][C][C]C([C])=[C]C([C]C([C])=[C][C]c1[c]c([c]c([C])c1[O])[O])=O;309.1857:[C]([C][C]C([C])=[C]C([C]C([C])=[C][C]c1[c][c][c]c([C])c1[O])=O)=[C][C];317.2251:[C]([C][C]C([C])=[C]C([C]C([C])=[C][C]c([c][c][O])c([c][C])[O])=O)=[C][C];354.2523:[C]([C][C]C([C])=[C]C([C]C([C])=[C][C][c][c][c][C])=O)=C([C])[C]C([C]=C([C])[C])=O;389.2514:[C]([C][C]C([C])=[C]C([C]C([C])=[C][C]c1[c][c][c]c([C])[c]1)=O)=C([C])[C]C([C]=C([C])[C])=O;398.2545:[C]([C][C]C([C])=[C]C([C]C([C])=[C][C]c([c]c([c])[O])[c][O])=O)=C([C])[C]C([C]=C([C])[C])=O;408.22:[C]([C][C]C([C])=[C]C([C]C([C])=[C][C]c1[c]c([c]c([C])c1[O])[O])=O)=C([C])[C]C([C]=[C][C])=O 424.261359632 CNP0193071 C27H36O4 81.0691:[C6H10-H]+;83.0489:[C5H7O]+;91.0542:[C7H9-2H]+;93.0695:[C7H11-2H]+;95.0854:[C7H11]+;107.0852:[C8H12-H]+;109.0649:[C7H10O-H]+;109.1026:[C8H12]+H+;110.1062:[C8H12+H]+H+;111.0799:[C7H10O]+H+;119.0843:[C9H13-2H]+;121.0645:[C8H10O-H]+;123.0789:[C8H10O]+H+;133.0645:[C9H8O]+H+;133.1006:[C10H15-2H]+;135.1162:[C10H15]+;147.1178:[C11H17-2H]+;173.095:[C12H13O]+;175.1111:[C12H13O+H]+H+;205.1148:[C13H17O2]+;208.121:[C12H14O3+H]+H+;227.1433:[C16H21O-2H]+;228.1466:[C16H21O-H]+;232.1001:[C14H16O3]+;236.1511:[C14H17O3+2H]+H+;241.1589:[C17H23O-2H]+;242.1618:[C17H23O-H]+;262.1627:[C16H20O3+H]+H+;269.1906:[C19H27O-2H]+;270.1874:[C19H27O-H]+;301.1877:[C19H24O3]+H+;309.1857:[C21H25O2]+;317.2251:[C20H26O3+2H]+H+;354.2523:[C24H31O2+2H]+H+;389.2514:[C27H32O2]+H+;398.2545:[C25H33O4]+H+;408.22:[C26H33O4-H]+ UHFFFAOYSA SKFIILPFPHFEQW 418.4043442751413 81.0691_56.9;83.0489_42.0;91.0542_82.9;93.0695_209.8;95.0854_159.8;107.0852_159.8;109.0649_47.0;109.1026_73.9;110.1062_50.0;111.0799_56.9;119.0843_83.9;121.0645_51.9;123.0789_57.9;133.0645_52.9;133.1006_97.9;135.1162_169.8;147.1178_99.9;173.095_43.0;175.1111_61.9;205.1148_95.9;208.121_65.9;227.1433_209.8;228.1466_139.9;232.1001_70.9;236.1511_109.9;241.1589_43.0;242.1618_42.0;262.1627_49.0;269.1906_43.0;270.1874_50.9;301.1877_95.9;309.1857_56.9;317.2251_57.9;354.2523_179.8;389.2514_58.9;398.2545_74.9;408.22_219.8 37 138 753 753_CNP0193071 0.6700941700112137 0.3171171114781743 InChI=1S/C27H36O4/c1-18(2)8-11-24(30)27(6)13-7-12-26(27,5)17-23(29)14-19(3)9-10-21-16-22(28)15-20(4)25(21)31/h8-9,15-16H,7,10-14,17H2,1-6H3 1091.0;696.0;1244.0;796.0;1044.0;796.0;448.0;1539.0;796.0;796.0;696.0;696.0;1044.0;796.0;1244.0;1539.0;348.0;1091.0;1492.0;1191.0;696.0;1291.0;1508.0;1772.0;1703.0;1903.0;1324.0;1144.0 2 81.0691:[C]([C]=C([C])[C])[C];83.0489:C([C])(=[C])[C][C]=O;91.0542:[C]([C]=C([C])[C])[C]=[C];93.0695:[C]([C]=C([C])[C])[C]=[C];95.0854:[C]1[C][C][C]([C])[C]1[C];107.0852:[C]([C]=C([C])[C])[C][C][C];109.0649:[C][C]=C([C])[C]C([C])=O;109.1026:[C]1[C][C][C]([C])C1([C])[C];110.1062:[C]1[C][C][C]([C])C1([C])[C];111.0799:[C][C]=C([C])[C]C([C])=O;121.0645:[C]([C]=C([C])[C])[C]=[C][C]=O;123.0789:[C]([C]=C([C])[C])C([C][C])=O;133.0645:[C]([C]=C([C])[C]C([C])=O)[C]=[C];135.1162:[C]([C]=C([C])[C])[C][C]([C])[C][C];173.095:[C]([C]=C([C])[C])C1=[C][C][C]=C([C])C1=O;175.1111:[C]([C]=C([C])[C])C1=[C][C][C]=C([C])C1=O;205.1148:[C]([C]=C([C])[C]C([C])=O)C(=[C])C(C([C])=[C])=O;232.1001:[C]([C]=C([C])[C]C([C])=O)C1=[C]C([C]=C([C])C1=O)=O;262.1627:[C]([C]=C([C])[C]C([C][C]([C])[C][C][C])=O)C(=[C][C]=O)[C]=O;301.1877:[C]([C]=C([C])[C]C([C][C]([C])[C][C][C])=O)C1=[C]C([C]=C([C])C1=O)=O;309.1857:[C]([C]=C([C])[C]C([C]C1([C])[C][C][C][C]1[C])=O)C2=[C][C][C]=C([C])C2=O;317.2251:[C]([C]=C([C])[C]C([C]C1([C])[C][C][C]C1([C])C([C])=O)=O)[C]=[C]C([C])=O;318.2272:[C]([C]=C([C])[C]C([C]C1([C])[C][C][C]C1([C])C([C])=O)=O)[C]C([C][C])=O;354.2523:[C]([C]=C([C])[C]C([C]C1([C])[C][C][C]C1([C])C([C][C]=C([C])[C])=O)=O)[C]=[C][C][C];370.2754:[C]([C]=C([C])[C][C][C]C1([C])[C][C][C]C1([C])C([C][C]=C([C])[C])=O)C(=[C])C([C][C])=O;372.2585:[C]([C]=C([C])[C]C([C]C1([C])[C][C][C]C1([C])C([C][C]=C([C])[C])=O)=O)[C]C([C][C])=O;398.2545:[C]([C]=C([C])[C]C([C]C([C])([C])[C]([C])C([C][C]=C([C])[C])=O)=O)C1=[C]C([C]=C([C])C1=O)=O;408.22:[C]([C]=C([C])[C]C([C]C1([C])[C][C][C]C1([C])C([C][C]=[C][C])=O)=O)C2=[C]C([C]=C([C])C2=O)=O 424.261359632 CNP0111393 C27H36O4 81.0691:[C6H9]+;83.0489:[C5H6O]+H+;91.0542:[C7H9-2H]+;93.0695:[C7H9]+;95.0854:[C7H12-H]+;107.0852:[C8H12-H]+;109.0649:[C7H10O-H]+;109.1026:[C8H14-H]+;110.1062:[C8H14]+;111.0799:[C7H10O]+H+;121.0645:[C8H9O]+;123.0789:[C8H12O-H]+;133.0645:[C9H11O-2H]+;135.1162:[C10H16-H]+;173.095:[C12H13O]+;175.1111:[C12H13O+H]+H+;205.1148:[C13H15O2+H]+H+;232.1001:[C14H15O3]+H+;262.1627:[C16H20O3+H]+H+;301.1877:[C19H24O3]+H+;309.1857:[C21H27O2-2H]+;317.2251:[C20H26O3+2H]+H+;318.2272:[C20H27O3+2H]+H+;354.2523:[C24H33O2]+H+;370.2754:[C25H35O2+2H]+H+;372.2585:[C24H34O3+H]+H+;398.2545:[C25H32O4+H]+H+;408.22:[C26H33O4-H]+ UHFFFAOYSA PYQORNOSHCRDAA 359.2069126941527 81.0691_56.9;83.0489_42.0;91.0542_82.9;93.0695_209.8;95.0854_159.8;107.0852_159.8;109.0649_47.0;109.1026_73.9;110.1062_50.0;111.0799_56.9;121.0645_51.9;123.0789_57.9;133.0645_52.9;135.1162_169.8;173.095_43.0;175.1111_61.9;205.1148_95.9;232.1001_70.9;262.1627_49.0;301.1877_95.9;309.1857_56.9;317.2251_57.9;318.2272_109.9;354.2523_179.8;370.2754_99.9;372.2585_54.9;398.2545_74.9;408.22_219.8 28 138 753 753_CNP0111393 0.7368819089547991 0.2960342752123605 InChI=1S/C20H40O9/c1-8-25-13-14(26-9-2)15(11-21-4)28-20-19(24-7)18(27-10-3)17(23-6)16(29-20)12-22-5/h14-20H,8-13H2,1-7H3 1268.0;1056.0;1256.0;448.0;1268.0;708.0;1156.0;908.0;920.0;808.0;448.0;1256.0;908.0;460.0;460.0;1244.0;908.0;820.0;708.0;708.0;1244.0 2 158.1044:[C]([C])O[C]([C]O[C])[C][C]O[C];170.106:[C]([C])O[C]([C]([C][C])O[C])[C]O[C];186.0949:[C]([C])O[C]1[C]([C]O[C][C]1O[C])O[C];187.0982:[C]([C])O[C]1[C]([C]O[C][C]1O[C])O[C];194.1089:[C]([C]O[C])([C]O[C])O[C]([C]O[C])[O];201.1131:[C]([C])O[C]1[C]([C]([C])O[C][C]1O[C])O[C];205.1148:[C]([C])O[C]1[C]([C]O[C]([C]1O[C])[O])O[C];208.121:[C]([C]O[C])O[C]([C]O[C])O[C][C]O[C];214.1213:[C]([C])O[C][C]([C]([C])O[C][C]O[C])O[C][C];221.1306:[C]([C])O[C][C]([C]([C]O[C])O[C][O])O[C][C];223.1253:[C]1([C]O[C])[C]([C]([C]([C]([O])O1)O[C])[O])O[C];232.1001:[C]1([C]O[C])[C]([C]([C]([C]([O])O1)O[C])O[C])O[C];232.1301:[C]([C])O[C]1[C]([C]([C]O[C])O[C][C]1O[C])O[C];235.1481:[C]([C])O[C]1[C]([C]([C]O[C])O[C][C]1O[C])O[C];236.1511:[C]([C])O[C][C]([C]O[C]O[C][C]O[C])O[C][C];249.1635:[C]([C])O[C][C]([C]([C]O[C])O[C][C]O[C])O[C][C];261.1637:[C]([C])O[C][C]([C]O[C][C]([C]O[C][C])O[C])O[C][C];264.1824:[C]([C])O[C][C]([C]O[C][C]([C]O[C][C])O[C])O[C][C];293.1891:[C]([C])O[C]([C]O[C])[C]([C]O[C])O[C][C]([C]O[C][C])O[C];309.1857:[C]([C])O[C]1[C]([C]([C]O[C])O[C]([C]1O[C])O[C][C]O[C])O[C];408.22:[C]([C])O[C]([C]O[C])[C]([C]O[C])O[C]1[C]([C]([C]([C]([C]O[C])O1)O[C])O[C][C])O[C] 424.2672328599999 CNP0347764 C20H40O9 158.1044:[C8H16O3-2H]+;170.106:[C9H16O3-2H]+;186.0949:[C9H16O4-2H]+;187.0982:[C9H16O4-H]+;194.1089:[C8H15O5+2H]+H+;201.1131:[C10H18O4-H]+;205.1148:[C9H16O5]+H+;208.121:[C9H17O5+2H]+H+;214.1213:[C11H20O4-2H]+;221.1306:[C10H20O5]+H+;223.1253:[C9H16O6+2H]+H+;232.1001:[C10H18O6-2H]+;232.1301:[C11H21O5-H]+;235.1481:[C11H21O5+H]+H+;236.1511:[C11H21O5+2H]+H+;249.1635:[C12H24O5]+H+;261.1637:[C13H25O5]+;264.1824:[C13H25O5+2H]+H+;293.1891:[C14H27O6+H]+H+;309.1857:[C14H27O7+H]+H+;408.22:[C19H37O9-H]+ UHFFFAOYSA FKEOFXHLVVXCQZ 335.3258282248256 158.1044_139.9;170.106_99.9;186.0949_44.0;187.0982_48.0;194.1089_44.0;201.1131_51.9;205.1148_95.9;208.121_65.9;214.1213_289.7;221.1306_48.0;223.1253_329.7;232.1001_70.9;232.1301_129.9;235.1481_79.9;236.1511_109.9;249.1635_50.0;261.1637_48.0;264.1824_41.0;293.1891_43.0;309.1857_56.9;408.22_219.8 21 138 753 753_CNP0347764 0.5916358997115179 1.0 InChI=1S/C24H36O5/c1-13(4-7-19(26)27)15-5-6-16-20-17(9-11-23(15,16)2)24(3)10-8-14(25)12-18(24)21(28)22(20)29/h13-18,20,25H,4-12H2,1-3H3,(H,26,27)/t13-,14-,15-,16+,17+,18+,20+,23-,24-/m1/s1 CCMSLIB00005738179 FRIRHJVKXFYECW 647 647_CCMSLIB00005738179 1.0 1.0 InChI=1S/C24H40O6/c1-12(4-7-19(27)28)14-5-6-15-20-16(11-18(26)24(14,15)3)23(2)9-8-13(25)10-17(23)21(29)22(20)30/h12-18,20-22,25-26,29-30H,4-11H2,1-3H3,(H,27,28)/t12-,13-,14-,15+,16+,17+,18+,20+,21+,22-,23-,24-/m1/s1 CCMSLIB00005465409 COCMFMBNEAMQMA 735 735_CCMSLIB00005465409 1.0 1.0 InChI=1S/C24H38O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-18,20,22,25,27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,20+,22+,23+,24-/m1/s1 CCMSLIB00005738651 RHCPKKNRWFXMAT 736 736_CCMSLIB00005738651 1.0 1.0 InChI=1S/C24H38O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-18,20,22,25,27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,20+,22+,23+,24-/m1/s1 CCMSLIB00005738651 RHCPKKNRWFXMAT 844 844_CCMSLIB00005738651 1.0 1.0 InChI=1S/C24H40O6/c1-12(4-7-21(29)30)14-5-6-15-22-16(10-20(28)24(14,15)3)23(2)11-19(27)17(25)8-13(23)9-18(22)26/h12-20,22,25-28H,4-11H2,1-3H3,(H,29,30)/t12-,13+,14-,15+,16+,17+,18-,19+,20+,22+,23+,24-/m1/s1 CCMSLIB00005465008 IMMADCCLTPCOKH 863 863_CCMSLIB00005465008 1.0 1.0 InChI=1S/C24H38O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-18,20,22,25,27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,20+,22+,23+,24-/m1/s1 CCMSLIB00005738651 RHCPKKNRWFXMAT 872 872_CCMSLIB00005738651 1.0 1.0 InChI=1S/C24H38O4/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/h14-20,25H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16+,17-,18+,19+,20+,23-,24-/m1/s1 CCMSLIB00005464731 JWZBXKZZDYMDCJ 932 932_CCMSLIB00005464731 1.0 1.0 InChI=1S/C24H40O5/c1-13(4-7-19(26)27)15-5-6-16-20-17(9-11-23(15,16)2)24(3)10-8-14(25)12-18(24)21(28)22(20)29/h13-18,20-22,25,28-29H,4-12H2,1-3H3,(H,26,27)/t13-,14+,15-,16+,17+,18+,20+,21+,22+,23-,24-/m1/s1 CCMSLIB00005465672 DKPMWHFRUGMUKF 933 933_CCMSLIB00005465672 1.0 1.0 InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1 CCMSLIB00003137151 BHQCQFFYRZLCQQ 935 935_CCMSLIB00003137151 1.0 1.0 InChI=1S/C26H43NO5/c1-15(4-9-23(30)27-14-24(31)32)19-7-8-20-18-6-5-16-12-17(28)10-11-25(16,2)21(18)13-22(29)26(19,20)3/h15-22,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16-,17-,18+,19-,20+,21+,22+,25+,26-/m1/s1 CCMSLIB00000221447 WVULKSPCQVQLCU 1004 1004_CCMSLIB00000221447 1.0 1.0 InChI=1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16+,17-,18-,19+,20+,21-,24+,25+,26-/m1/s1 CCMSLIB00006112917 GHCZAUBVMUEKKP 1060 1060_CCMSLIB00006112917 1.0 1.0 InChI=1S/C26H43NO5/c1-15(4-9-23(30)27-14-24(31)32)19-7-8-20-18-6-5-16-12-17(28)10-11-25(16,2)21(18)13-22(29)26(19,20)3/h15-22,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16?,17-,18+,19-,20+,21+,22+,25+,26-/m1/s1 CCMSLIB00005738117 WVULKSPCQVQLCU 1082 1082_CCMSLIB00005738117 1.0 1.0 InChI=1S/C17H22O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-17(2)18/h7-8,14-15H,3-6,9,16H2,1-2H3 796.0;448.0;796.0;460.0 2 95.0862:[C]([C])[C][C][C]=[C][C];101.0604:[C](=[C])[C]OC([C])=O;145.0195:C([C])#CC#C[C]=[C][C]O[C]=O;201.1613:[C]([C])[C][C][C][C]=[C][C]C#CC#C[C]=[C][C] 258.161979944 CNP0193223 C17H22O2 95.0862:[C7H12-H]+;101.0604:[C5H7O2+H]+H+;145.0195:[C9H6O2-H]+;201.1613:[C15H19+H]+H+ UHFFFAOYSA IGNIYJTXYTUVGD 176.1358331629995 95.0862_637.8;101.0604_468.8;145.0195_391.9;201.1613_476.4 4 17 898 898_CNP0193223 1.0 0.8339572326923821 InChI=1S/C17H22O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h8,10H,2-3,11-16H2,1H3,(H,18,19) 696.0;348.0;448.0 2 95.0862:C(=[C])=[C][C][C][C][C];101.0604:[C]([C])[C][C]C(=O)[O];201.1613:[C]([C])[C]C#CC#C[C]=C=[C][C][C][C][C][C] 258.161979944 CNP0216926 C17H22O2 95.0862:[C7H10]+H+;101.0604:[C5H9O2]+;201.1613:[C15H19+H]+H+ UHFFFAOYSA VMBBTKBMFHKNCM 146.88975200258216 95.0862_637.8;101.0604_468.8;201.1613_476.4 3 17 898 898_CNP0216926 0.004127281332524258 0.8339572326923821 InChI=1S/C17H22O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19-2/h3-6,9-12H,13-16H2,1-2H3 696.0;348.0;448.0 2 95.0862:[C](=[C])[C]=[C][C][C][C];101.0604:[C]([C])[C]C(=O)O[C];201.1613:[C]([C])=[C][C]=[C]C#C[C]=[C][C]=[C][C][C][C][C] 258.161979944 CNP0282257 C17H22O2 95.0862:[C7H10]+H+;101.0604:[C5H9O2]+;201.1613:[C15H19+H]+H+ UHFFFAOYSA NWFXMXAIHXHKDH 146.88975200258216 95.0862_637.8;101.0604_468.8;201.1613_476.4 3 17 898 898_CNP0282257 0.004201328530044573 0.8273464059977653 InChI=1S/C17H22O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-17(2)18/h3-6,9-12H,13-16H2,1-2H3 696.0;348.0;460.0 2 95.0862:[C](=[C])[C]=[C][C][C][C];101.0604:[C]([C])[C]OC([C])=O;201.1613:[C]([C])=[C][C]=[C]C#C[C]=[C][C]=[C][C][C][C][C] 258.161979944 CNP0324444 C17H22O2 95.0862:[C7H10]+H+;101.0604:[C5H9O2]+;201.1613:[C15H19+H]+H+ UHFFFAOYSA VKYKSKXCKNSITK 145.72534853482964 95.0862_637.8;101.0604_468.8;201.1613_476.4 3 17 898 898_CNP0324444 0.004158648664413625 0.8041713153282247 InChI=1S/C17H22O2/c1-11-6-7-12(2)16-10-14(8-9-15(11)16)17(4,5)19-13(3)18/h6-8H,9-10H2,1-5H3 1056.0;348.0;460.0 2 95.0862:[C][C]=C([C])[C]([C])[C];101.0604:C([C])(=O)O[C]([C])[C];201.1613:[c]1[c]c([C])c2[C][C]=C([C]c2c1[C])[C]([C])[C] 258.161979944 CNP0309585 C17H22O2 95.0862:[C7H11]+;101.0604:[C5H9O2]+;201.1613:[C15H19+H]+H+ UHFFFAOYSA IYWWINMILOVFBK 141.64338463112205 95.0862_637.8;101.0604_468.8;201.1613_476.4 3 17 898 898_CNP0309585 0.004318378208226715 0.7484426937859964 InChI=1S/C17H22O2/c1-3-4-8-16-13-14(2)11-12-15(16)9-6-5-7-10-17(18)19/h4,6,8-9,11-13H,3,5,7,10H2,1-2H3,(H,18,19) 1772.0;612.0;448.0 2 95.0862:[C]([C])=[C][c][c][c][C];101.0604:[C][C][C][C]C(=O)[O];201.1613:[C]([C])[C]=[C]c1[c]c([C])[c][c]c1[C]=[C][C][C] 258.161979944 CNP0359244 C17H22O2 95.0862:[C7H8+2H]+H+;101.0604:[C5H8O2]+H+;201.1613:[C15H19+H]+H+ UHFFFAOYSA RNCKUIWKSTYLRP 131.82757744475617 95.0862_637.8;101.0604_468.8;201.1613_476.4 3 17 898 898_CNP0359244 0.003980822131921463 0.659060680960219 InChI=1S/C17H22O2/c1-11-5-6-14(15(9-11)19-12(2)18)16(3)8-7-13-10-17(13,16)4/h5-6,9,13H,7-8,10H2,1-4H3 696.0;460.0 2 95.0862:[C]1[C][C]2[C]C2([C])[C]1;201.1613:[c]1[c]c([C])[c][c]c1C2([C])[C][C][C]3[C]C32[C] 258.161979944 CNP0168760 C17H22O2 95.0862:[C7H10]+H+;201.1613:[C15H19+H]+H+ UHFFFAOYSA WONQLSBVWXXLGQ 116.08420214590195 95.0862_637.8;201.1613_476.4 2 17 898 898_CNP0168760 0.004076457655367459 0.659060680960219 InChI=1S/C17H22O2/c1-12-9-10-17(4,13(12)2)16-7-5-15(6-8-16)11-19-14(3)18/h5-8,13H,1,9-11H2,2-4H3 696.0;460.0 2 95.0862:[C]1[C]C(=[C])[C][C]1[C];201.1613:[c]1[c]c([c][c]c1C2([C])[C][C]C(=[C])[C]2[C])[C] 258.161979944 CNP0209227 C17H22O2 95.0862:[C7H10]+H+;201.1613:[C15H19+H]+H+ UHFFFAOYSA BLWLBVOWKLVDOD 116.08420214590195 95.0862_637.8;201.1613_476.4 2 17 898 898_CNP0209227 0.003909416638017989 0.659060680960219 InChI=1S/C17H22O2/c1-11-6-7-15(16(10-11)19-14(4)18)17(5)9-8-12(2)13(17)3/h6-7,10,12H,3,8-9H2,1-2,4-5H3 696.0;460.0 2 95.0862:[C]1[C][C]C(=[C])[C]1[C];201.1613:[c]1[c]c([C])[c][c]c1C2([C])[C][C][C]([C])C2=[C] 258.161979944 CNP0210807 C17H22O2 95.0862:[C7H10]+H+;201.1613:[C15H19+H]+H+ UHFFFAOYSA LRKAXWZGCUHQEE 116.08420214590195 95.0862_637.8;201.1613_476.4 2 17 898 898_CNP0210807 0.004231236297566391 0.659060680960219 InChI=1S/C17H22O2/c1-12(2)7-6-8-14(4)16-10-9-13(3)11-17(16)19-15(5)18/h7-11H,6H2,1-5H3 696.0;460.0 2 95.0862:[C]([C][C]=[C][C])=[C][C];201.1613:[C]([C][C]=C([C])c1[c][c]c([C])[c][c]1)=C([C])[C] 258.161979944 CNP0329501 C17H22O2 95.0862:[C7H10]+H+;201.1613:[C15H19+H]+H+ UHFFFAOYSA PSUQEZIWSCFJOE 116.08420214590195 95.0862_637.8;201.1613_476.4 2 17 898 898_CNP0329501 0.003909254077230407 0.659060680960219 InChI=1S/C17H22O2/c1-11-6-7-15(16(10-11)19-14(4)18)17(5)9-8-12(2)13(17)3/h6-7,10,13H,2,8-9H2,1,3-5H3 696.0;460.0 2 95.0862:[C]1[C]C(=[C])[C][C]1[C];201.1613:[c]1[c]c([C])[c][c]c1C2([C])[C][C]C(=[C])[C]2[C] 258.161979944 CNP0427524 C17H22O2 95.0862:[C7H10]+H+;201.1613:[C15H19+H]+H+ UHFFFAOYSA BKQYECZSMRDBER 116.08420214590195 95.0862_637.8;201.1613_476.4 2 17 898 898_CNP0427524 0.0041136663896290246 0.6555554992158645 InChI=1S/C12H22N2O4/c1-12(2,3)18-11(16)14-8-5-6-13-9(7-8)10(15)17-4/h8-9,13H,5-7H2,1-4H3,(H,14,16) 713.0;448.0 2 101.0604:C([C])([C])([C])O[C][O];201.1613:[C]1[C][C]([C][C][N]1)N=C([O])OC([C])([C])[C] 258.157957184 CNP0067855 C12H22N2O4 101.0604:[C5H10O2-H]+;201.1613:[C10H19N2O2+H]+H+ UHFFFAOYSA YGLGJWJSCISLPZ 115.46681403897236 101.0604_468.8;201.1613_476.4 2 17 898 898_CNP0067855 0.0037304439959827025 0.6353190456466056 InChI=1S/C17H22O2/c1-3-4-5-6-8-16-13-14(2)11-12-15(16)9-7-10-17(18)19/h6-9,11-13H,3-5,10H2,1-2H3,(H,18,19) 1224.0;448.0 2 95.0862:[C]([C])[C][C][C]=[C][c];201.1613:[C]([C])[C][C][C]=[C]c1[c]c([C])[c][c]c1[C]=[C] 258.161979944 CNP0213947 C17H22O2 95.0862:[C7H11]+;201.1613:[C15H19+H]+H+ UHFFFAOYSA BPISPUIKHXBPSU 111.90244942928658 95.0862_637.8;201.1613_476.4 2 17 898 898_CNP0213947 0.003701616384871516 0.6319244572763981 InChI=1S/C12H22N2O4/c1-5-7(3)9-11(15)14(18)10(8(4)6-2)12(16)13(9)17/h7-10,17-18H,5-6H2,1-4H3 696.0;753.0 2 145.0195:C1([C]N(C([C]N1[O])=O)[O])=O;201.1613:[C]([C])[C]([C])[C]N(C([C][C]([C])[C][C])=O)[O] 258.157957184 CNP0160513 C12H22N2O4 145.0195:[C4H4N2O4]+H+;201.1613:[C11H21NO2+H]+H+ UHFFFAOYSA CDDSBAXLZOLDTA 111.30454077845464 145.0195_391.9;201.1613_476.4 2 17 898 898_CNP0160513 0.0035978522019053253 0.5637955133125865 InChI=1S/C17H22O2/c1-12(2)5-7-15-9-14(11-18)10-16(17(15)19)8-6-13(3)4/h5-6,9-11,19H,7-8H2,1-4H3 1224.0;1160.0;1572.0 2 95.0862:[C]([C]=C([C])[C])[c][c];145.0195:[C]([C])c1[c]c([c][c]c1[O])[C]=O;201.1613:[C]([C]=C([C])[C])[c][c][c][c][c][C][C]=C([C])[C] 258.161979944 CNP0321461 C17H22O2 95.0862:[C7H10]+H+;145.0195:[C9H7O2-2H]+;201.1613:[C15H20]+H+ UHFFFAOYSA OHVUELCNFASQGY 99.3045924708734 95.0862_637.8;145.0195_391.9;201.1613_476.4 3 17 898 898_CNP0321461 0.003652750462874436 0.5525841064136954 InChI=1S/C17H22O2/c1-10-5-6-14-16(18)9-13-7-11-3-2-4-12(11)8-15(13)17(14)19-10/h9-12,18H,2-8H2,1H3 796.0;1244.0;1944.0 2 95.0862:[C]1[C][C][C]([C])[C]1[C];145.0195:[C]1[C][C]Oc2c1c([c][c][c]2)[O];201.1613:[C]1[C][C][C]2[C]c([c][C][C]12)[c][c][C][C][C][C] 258.161979944 CNP0000098 C17H22O2 95.0862:[C7H12-H]+;145.0195:[C9H7O2-2H]+;201.1613:[C15H20]+H+ UHFFFAOYSA HARXLBYWPKUNGS 97.3298619758078 95.0862_637.8;145.0195_391.9;201.1613_476.4 3 17 898 898_CNP0000098 0.0046685699054297885 0.5524482424938283 InChI=1S/C17H22O2/c1-14-13-15(14)9-6-4-2-3-5-7-10-16-11-8-12-17(18)19-16/h3,5-10,12,14-16H,2,4,11,13H2,1H3 348.0;972.0 2 95.0862:[C]([C])=[C][C]1[C][C]1[C];201.1613:[C]([C][C][C]=[C][C]1[C][C]1[C])=[C][C]=[C][C][C][C] 258.161979944 CNP0116997 C17H22O2 95.0862:[C7H11]+;201.1613:[C15H21]+ UHFFFAOYSA PSXMSFFZXPEIJP 97.30593147108524 95.0862_637.8;201.1613_476.4 2 17 898 898_CNP0116997 0.003554301045295698 0.5467484491908501 InChI=1S/C17H22O2/c1-10-5-6-13-12(7-10)16-14(18)8-11(2)9-15(16)19-17(13,3)4/h8-10,18H,5-7H2,1-4H3 696.0;1504.0;1944.0 2 95.0862:[C]1[C][C]([C])[C][C]=[C]1;145.0195:c1([C])[c]c(c([C]=[C])c([c]1)[O])[O];201.1613:[C]1[C][C]([C])[C]C(=C1[C]([C])[C])[c][c][c][c][C] 258.161979944 CNP0278030 C17H22O2 95.0862:[C7H10]+H+;145.0195:[C9H6O2-H]+;201.1613:[C15H20]+H+ UHFFFAOYSA WIVRCLNIDINBEF 96.30199362880828 95.0862_637.8;145.0195_391.9;201.1613_476.4 3 17 898 898_CNP0278030 0.004647398618577658 0.5438220658083084 InChI=1S/C17H22O2/c1-16-10-5-11-17(2,15(18)19)14(16)9-8-12-6-3-4-7-13(12)16/h3-4,6-7,14H,5,8-11H2,1-2H3,(H,18,19) 1492.0;696.0;1244.0 2 95.0862:[C]([C][C])[C]([C])[C][C];101.0604:[C]([C])[C]([C])C(=O)[O];201.1613:[c]1[c][c][c]c([c]1)C2([C])[C][C][C][C]([C])[C]2[C] 258.161979944 CNP0339179 C17H22O2 95.0862:[C7H12-H]+;101.0604:[C5H8O2]+H+;201.1613:[C15H18+2H]+H+ UHFFFAOYSA AWKGAVJHWWZEMY 95.78655265356991 95.0862_637.8;101.0604_468.8;201.1613_476.4 3 17 898 898_CNP0339179 0.003557893735264515 0.472491731848059 InChI=1S/C12H22N2O4/c1-8(2)10(13-6-15)5-18-12(17)11(9(3)4)14-7-16/h6-11H,5H2,1-4H3,(H2,13,14,15,16) 665.0;1118.0 2 101.0604:[C]([C])([C])[C]C(=O)[O];201.1613:[C]([C])([C])[C]([C]OC([C]([C]([C])[C])[N+])=O)[N-] 258.157957184 CNP0357130 C12H22N2O4 101.0604:[C5H8O2]+H+;201.1613:[C10H18N2O2+2H]+H+ UHFFFAOYSA XEHATNCMLKRLST 83.22272485168642 101.0604_468.8;201.1613_476.4 2 17 898 898_CNP0357130 0.0032686461097983445 0.4600705066806173 InChI=1S/C17H22O2/c1-2-3-4-5-6-7-8-9-10-11-15-12-16(18)14-17(19)13-15/h3-4,6-7,9-10,12-14,18-19H,2,5,8,11H2,1H3 348.0;1784.0 2 95.0862:[C]([C])[C]=[C][C][C]=[C];201.1613:[C]([C])[C]=[C][C][C]=[C][C][C]=[C][C][c][c][c][c] 258.161979944 CNP0114783 C17H22O2 95.0862:[C7H11]+;201.1613:[C15H18+2H]+H+ UHFFFAOYSA RQTVSRPYMFWJLM 81.03490200791384 95.0862_637.8;201.1613_476.4 2 17 898 898_CNP0114783 0.00332910875275198 0.4560056563600697 InChI=1S/C12H22N2O4/c1-8(2)10(13-6-15)5-11(17)18-12(9(3)4)14-7-16/h6-10,12H,5H2,1-4H3,(H,13,15)(H,14,16) 653.0;1248.0 2 101.0604:[C]([C])([C])[C]O[C]=O;201.1613:[C]([C])([C])[C][C][C]O[C]([C]([C])[C])N=[C][O] 258.157957184 CNP0181918 C12H22N2O4 101.0604:[C5H8O2]+H+;201.1613:[C11H20NO2+2H]+H+ UHFFFAOYSA DGIHLIJZXXKSJX 80.3189362100213 101.0604_468.8;201.1613_476.4 2 17 898 898_CNP0181918 0.003231408209245501 0.4549387437349639 InChI=1S/C12H22N2O4/c1-8(2)10(13-6-15)5-18-12(17)11(9(3)4)14-7-16/h6-11H,5H2,1-4H3,(H,13,15)(H,14,16) 665.0;1248.0 2 101.0604:[C]([C])([C])[C]C(=O)[O];201.1613:[C]([C])([C])[C][C]O[C][C]([C]([C])[C])N=[C][O] 258.157957184 CNP0242681 C12H22N2O4 101.0604:[C5H8O2]+H+;201.1613:[C11H20NO2+2H]+H+ UHFFFAOYSA OFXUPDJWFBSIGG 80.13101466588618 101.0604_468.8;201.1613_476.4 2 17 898 898_CNP0242681 0.003222555864356949 0.4529334133433406 InChI=1S/C17H22O2/c1-10(2)9-15-16-11(3)12(4)18-17(16)13-7-5-6-8-14(13)19-15/h5-9,11-12,15-17H,1-4H3 1256.0;1628.0 2 145.0195:[c]1[c][c]c2c([c]1)O[C][C][C]2[O];201.1613:[c]1[c][c]c([c][c]1)[C][C]([C][C])[C][C]=C([C])[C] 258.161979944 CNP0363323 C17H22O2 145.0195:[C9H7O2-2H]+;201.1613:[C15H18+2H]+H+ UHFFFAOYSA AMUXLNCGHIVWHK 79.77780412659054 145.0195_391.9;201.1613_476.4 2 17 898 898_CNP0363323 0.004522826605026361 0.4505793810536156 InChI=1S/C17H22O2/c1-10-6-7-13-12(3)15(18)19-14(13)17(5)11(2)8-9-16(10,17)4/h13-14H,1-3,6-9H2,4-5H3 1044.0;1156.0 2 95.0862:[C]([C])[C]([C])C(=[C])[C];201.1613:[C]1[C]C(=[C])[C]2[C][C]C(=[C])C2([C])[C][C]1[C]=[C] 258.161979944 CNP0305552 C17H22O2 95.0862:[C7H11]+;201.1613:[C15H19+H]+H+ UHFFFAOYSA WKSUCCVMYJRMFR 79.36317468794722 95.0862_637.8;201.1613_476.4 2 17 898 898_CNP0305552 0.0033924167370871206 0.4497652758273243 InChI=1S/C12H22N2O4/c1-8(15)13-11-6-5-10(18-12(11)17-4)7-14(3)9(2)16/h10-12H,5-7H2,1-4H3,(H,13,15) 1001.0;1125.0 2 101.0604:[C]([C])([C])O[C]O[C];201.1613:[C]([C][C][C][N][C])[C]([C]O[C])N=C([C])[O] 258.157957184 CNP0209618 C12H22N2O4 101.0604:[C5H9O2]+;201.1613:[C10H19N2O2+H]+H+ UHFFFAOYSA HFOKEKXUMMHHIX 79.21978158563205 101.0604_468.8;201.1613_476.4 2 17 898 898_CNP0209618 0.0032487782106003604 0.4386549502398034 InChI=1S/C12H22N2O4/c1-2-3-14-10(15)5-7-4-8-12(17-7)11(16)9(6-13)18-8/h7-9,11-12,16H,2-6,13H2,1H3,(H,14,15) 1156.0;1156.0 2 101.0604:[C]1[C][C][C]([C][O])O1;201.1613:[C]([C])[C]N=C([C][C][C][C]O[C][C][N])[O] 258.157957184 CNP0005728 C12H22N2O4 101.0604:[C5H7O2+H]+H+;201.1613:[C10H19N2O2+H]+H+ UHFFFAOYSA FUWRVMRQXYBWHG 77.26285513156185 101.0604_468.8;201.1613_476.4 2 17 898 898_CNP0005728 0.0032024499904773395 0.4386549502398034 InChI=1S/C12H22N2O4/c1-6(2)14-10(15)4-7-3-8-12(17-7)11(16)9(5-13)18-8/h6-9,11-12,16H,3-5,13H2,1-2H3,(H,14,15) 1156.0;1156.0 2 101.0604:[C]1[C][C][C]([C][O])O1;201.1613:[C]([C])([C])N=C([C][C][C][C]O[C][C][N])[O] 258.157957184 CNP0007479 C12H22N2O4 101.0604:[C5H7O2+H]+H+;201.1613:[C10H19N2O2+H]+H+ UHFFFAOYSA RZCKBZNISGMCDU 77.26285513156185 101.0604_468.8;201.1613_476.4 2 17 898 898_CNP0007479 0.0032010223194581014 0.4141062825210543 InChI=1S/C17H22O2/c1-3-5-7-9-11-13-15(18)17-16(19-17)14-12-10-8-6-4-2/h3-5,15-18H,2,6,8,10,12,14H2,1H3 1420.0;696.0;796.0 2 95.0862:[C]([C])[C][C][C][C][C];101.0604:[C]([C])[C]1[C]([C][O])O1;145.0195:[C](=[C])C#CC#C[C]([C]1[C]O1)[O] 258.161979944 CNP0162446 C17H22O2 95.0862:[C7H12-H]+;101.0604:[C5H8O2]+H+;145.0195:[C9H6O2-H]+ UHFFFAOYSA CDXDQMYBPVYJFN 72.93895508987836 95.0862_637.8;101.0604_468.8;145.0195_391.9 3 17 898 898_CNP0162446 0.0031644385335008927 0.403763688287461 InChI=1S/C17H22O2/c1-12-7-8-17(16(10-12)6-5-9-18)14(3)11-13(2)15(4)19/h5-8,10-11,14,18H,9H2,1-4H3 1091.0;1555.0 2 95.0862:C([C])(=[C][C][C])[C][C];201.1613:[c]1[c]c([C])[c]c([C])c1[C]([C])[C]=C([C])[C][C] 258.161979944 CNP0086899 C17H22O2 95.0862:[C7H11]+;201.1613:[C15H18+2H]+H+ UHFFFAOYSA KBNFZWZUTDOSFR 71.11725363747757 95.0862_637.8;201.1613_476.4 2 17 898 898_CNP0086899 0.0032089110501909266 0.4027497144639363 InChI=1S/C12H22N2O4/c1-4-17-12-11(14-9(3)16)6-5-10(18-12)7-13-8(2)15/h10-12H,4-7H2,1-3H3,(H,13,15)(H,14,16) 1001.0;1533.0 2 101.0604:[C]([C])O[C]O[C][C];201.1613:[C]([C])O[C][C]([C][C][C][C][N])N=C([C])[O] 258.157957184 CNP0124271 C12H22N2O4 101.0604:[C5H9O2]+;201.1613:[C10H18N2O2+2H]+H+ UHFFFAOYSA VYJHMYJHWKJNCQ 70.93865651326557 101.0604_468.8;201.1613_476.4 2 17 898 898_CNP0124271 0.00312272074700024 0.3988480731759652 InChI=1S/C17H22O2/c1-11-4-7-13-10-15(11)16(19-17(13,2)3)12-5-8-14(18)9-6-12/h4-6,8-9,13,15-16,18H,7,10H2,1-3H3 696.0;1944.0 2 95.0862:[C]1[C]=C([C])[C][C][C]1;201.1613:[C]1[C]=C([C])[C]([C][C]1[C]([C])[C])[C]c([c])[c][c] 258.161979944 CNP0139214 C17H22O2 95.0862:[C7H10]+H+;201.1613:[C15H20]+H+ UHFFFAOYSA BBZPJHFECDCNGT 70.25143767430562 95.0862_637.8;201.1613_476.4 2 17 898 898_CNP0139214 0.0037772543542399866 0.3978181426975917 InChI=1S/C17H22O2/c1-12(2)6-5-7-13(3)8-9-15-11-16(18)10-14(4)17(15)19/h6,8,10-11H,5,7,9H2,1-4H3 960.0;1703.0 2 95.0862:[C]([C][C][C][C])=[C][C];201.1613:[C]([C][C]C([C])=[C][C]C(=[C])[C][C][C])=C([C])[C] 258.161979944 CNP0121277 C17H22O2 95.0862:[C7H11]+;201.1613:[C15H21]+ UHFFFAOYSA VDDALGSXMJYSIM 70.07003001139734 95.0862_637.8;201.1613_476.4 2 17 898 898_CNP0121277 0.0031496518393854616 0.3978181426975917 InChI=1S/C17H22O2/c1-12(2)6-5-7-13(3)8-9-15-11-16(18)14(4)10-17(15)19/h6,8,10-11H,5,7,9H2,1-4H3 960.0;1703.0 2 95.0862:[C]([C][C][C][C])=[C][C];201.1613:[C]([C][C]C([C])=[C][C][C]=[C][C][C][C])=C([C])[C] 258.161979944 CNP0309608 C17H22O2 95.0862:[C7H11]+;201.1613:[C15H21]+ UHFFFAOYSA CQGRQMXSGDQKJN 70.07003001139734 95.0862_637.8;201.1613_476.4 2 17 898 898_CNP0309608 0.0031292974813810145 0.3827848933310758 InChI=1S/C17H22O2/c18-15-5-3-13(4-6-15)12-14-2-1-9-17(14)10-7-16(19)8-11-17/h1,3-6,9,14,16,18-19H,2,7-8,10-12H2 1144.0;1784.0 2 95.0862:[C]1[C]=[C][C]([C][C])[C]1;201.1613:[C]1[C]=[C]C2([C][C][C][C][C]2)[C]1[C]c([c])[c][c] 258.161979944 CNP0248626 C17H22O2 95.0862:[C7H9+H]+H+;201.1613:[C15H18+2H]+H+ UHFFFAOYSA KEECJKIZFAJVIX 67.42213610907892 95.0862_637.8;201.1613_476.4 2 17 898 898_CNP0248626 0.0033430278460661895 0.3756729825064245 InChI=1S/C17H22O2/c1-12(2)6-5-8-17(4)9-7-14-15(18)10-13(3)11-16(14)19-17/h6-7,9-11,18H,5,8H2,1-4H3 1056.0;1944.0 2 95.0862:[C]([C][C][C][C])=[C][C];201.1613:[C]([C][C][C]([C])[C]=[C][c][c][c][c][C])=C([C])[C] 258.161979944 CNP0147259 C17H22O2 95.0862:[C7H11]+;201.1613:[C15H20]+H+ UHFFFAOYSA VZJBWZFFBJMJSD 66.16947377059802 95.0862_637.8;201.1613_476.4 2 17 898 898_CNP0147259 0.0035194899677839504 0.3756729825064245 InChI=1S/C17H22O2/c1-12(2)6-5-8-17(4)9-7-14-11-15(18)10-13(3)16(14)19-17/h6-7,9-11,18H,5,8H2,1-4H3 1056.0;1944.0 2 95.0862:[C]([C][C][C][C])=[C][C];201.1613:[C]([C][C][C]([C])[C]=[C]c([c])[c][c][C])=C([C])[C] 258.161979944 CNP0295221 C17H22O2 95.0862:[C7H11]+;201.1613:[C15H20]+H+ UHFFFAOYSA OBBCGWKGCBJQIW 66.16947377059802 95.0862_637.8;201.1613_476.4 2 17 898 898_CNP0295221 0.0034091454688293626 0.3723718091384826 InChI=1S/C17H22O2/c1-10-7-12-8-16-14(5-6-19-16)17(3,4)15(12)9-13(10)11(2)18/h5-7,12-13,15H,8-9H2,1-4H3 1144.0;1934.0 2 95.0862:C1([C])=[C][C][C][C][C]1;201.1613:[c][c]c1[c][C][C]2[C]=C([C])[C][C][C]2C1([C])[C] 258.161979944 CNP0358351 C17H22O2 95.0862:[C7H9+H]+H+;201.1613:[C15H19+H]+H+ UHFFFAOYSA YXYSCXJDBLSCMC 65.58801884902006 95.0862_637.8;201.1613_476.4 2 17 898 898_CNP0358351 0.003191190384793306 0.3596195845637142 InChI=1S/C17H22O2/c1-9-7-11(18)13-12(8-9)19-17(4)6-5-10-14(17)15(13)16(10,2)3/h7-8,10,14-15,18H,5-6H2,1-4H3 1492.0;1944.0 2 95.0862:[C][C][C]C([C])([C])[C];201.1613:[C]1[C][C]2[C]([C]([c][c][c][c][C])C2([C])[C])[C]1[C] 258.161979944 CNP0262828 C17H22O2 95.0862:[C7H12-H]+;201.1613:[C15H20]+H+ UHFFFAOYSA ITXIHEUMAQMSJE 63.34189514886155 95.0862_637.8;201.1613_476.4 2 17 898 898_CNP0262828 0.004039112151778348 0.3592775588352305 InChI=1S/C17H22O2/c1-10-8-11(2)16-12(3)14(10)9-19-17(16)13-6-4-5-7-15(13)18/h4-8,10,12,14,16-18H,9H2,1-3H3 1504.0;1944.0 2 95.0862:[C]([C])[C]([C])[C]([C])[C];201.1613:[c][c][c][c][C][C]1C([C])=[C][C]([C])[C]([C])[C]1[C] 258.161979944 CNP0143168 C17H22O2 95.0862:[C7H12-H]+;201.1613:[C15H20]+H+ UHFFFAOYSA YHPKSMCKTAILCI 63.2816521622119 95.0862_637.8;201.1613_476.4 2 17 898 898_CNP0143168 0.0038934880199069017 0.3592775588352305 InChI=1S/C17H22O2/c1-10-8-11(2)16-12(3)15(10)9-19-17(16)13-4-6-14(18)7-5-13/h4-8,10,12,15-18H,9H2,1-3H3 1504.0;1944.0 2 95.0862:[C]([C])[C]([C])[C]([C])[C];201.1613:[c][c]c([c])[C][C]1C([C])=[C][C]([C])[C]([C])[C]1[C] 258.161979944 CNP0363302 C17H22O2 95.0862:[C7H12-H]+;201.1613:[C15H20]+H+ UHFFFAOYSA UVEZFZYRAYSXIF 63.2816521622119 95.0862_637.8;201.1613_476.4 2 17 898 898_CNP0363302 0.003695599284125838 0.3407272655073925 InChI=1S/C17H22O2/c1-2-3-4-8-11-14-17(19)15-12-9-6-5-7-10-13-16-18/h10,12-13,15-17,19H,2-4,8,11,14H2,1H3 1172.0 2 201.1613:[C]([C])[C][C][C][C][C][C][C]=[C]C#CC#C[C] 258.161979944 CNP0173271 C17H22O2 201.1613:[C15H18+2H]+H+ UHFFFAOYSA BQSLICDMKBSZHO 60.01428079149512 201.1613_476.4 1 17 898 898_CNP0173271 0.00300180439240402 0.332467186703568 InChI=1S/C17H22O2/c1-3-5-6-7-8-9-10-14-17(19)15-12-11-13-16(18)4-2/h4,10,14,17,19H,2-3,5-9H2,1H3 796.0;712.0 2 95.0862:[C]([C])[C][C][C][C]=[C];145.0195:[C](=[C])C(C#CC#C[C]([C])[O])=O 258.161979944 CNP0135249 C17H22O2 95.0862:[C7H12-H]+;145.0195:[C9H6O2-H]+ UHFFFAOYSA STNWZOBISHHDCD 58.559384929391456 95.0862_637.8;145.0195_391.9 2 17 898 898_CNP0135249 0.0029708206175600013 0.332467186703568 InChI=1S/C17H22O2/c1-3-5-6-7-8-9-10-14-17(19)15-12-11-13-16(18)4-2/h4,10,14,16,18H,2-3,5-9H2,1H3 796.0;712.0 2 95.0862:[C]([C])[C][C][C][C]=[C];145.0195:[C](=[C])[C](C#CC#CC([C])=O)[O] 258.161979944 CNP0325380 C17H22O2 95.0862:[C7H12-H]+;145.0195:[C9H6O2-H]+ UHFFFAOYSA OFFKZGZDTWRKNW 58.559384929391456 95.0862_637.8;145.0195_391.9 2 17 898 898_CNP0325380 0.002967317817107992 0.3217338763553272 InChI=1S/C17H22O2/c1-3-4-5-6-7-8-9-12-16(18)13-10-11-14-17-15(2)19-17/h3,9,12,15-18H,1,4-8H2,2H3 796.0;796.0 2 95.0862:[C]([C])[C][C][C][C]=[C];145.0195:C(C#C[C]([C]=[C])[O])#C[C]1[C]O1 258.161979944 CNP0415409 C17H22O2 95.0862:[C7H12-H]+;145.0195:[C9H6O2-H]+ UHFFFAOYSA HEYJULODWUSFKN 56.66886436860702 95.0862_637.8;145.0195_391.9 2 17 898 898_CNP0415409 0.002944173885683589 0.2981411281484636 InChI=1S/C17H22O2/c1-3-5-6-7-10-13-16-17(19-16)14-11-8-9-12-15(18)4-2/h4,16-17H,2-3,5-7,10,13-14H2,1H3 1256.0;796.0 2 95.0862:[C]([C])[C][C][C][C][C];145.0195:C(C#C[C][C]1[C]([C])O1)#C[C]=O 258.161979944 CNP0138890 C17H22O2 95.0862:[C7H13-2H]+;145.0195:[C9H6O2-H]+ UHFFFAOYSA WIONCQLWGYLTME 52.51333600658624 95.0862_637.8;145.0195_391.9 2 17 898 898_CNP0138890 0.002883231058386131 0.2973436874984304 InChI=1S/C17H22O2/c1-3-5-6-7-8-9-10-14-17(19)15-12-11-13-16(18)4-2/h4,8-10,14,16-19H,2-3,5-7H2,1H3 696.0;1160.0 2 95.0862:[C]([C])[C][C]=[C][C]=[C];145.0195:C(C#C[C]([C])[O])#C[C]([C]=[C])[O] 258.161979944 CNP0325600 C17H22O2 95.0862:[C7H10]+H+;145.0195:[C9H7O2-2H]+ UHFFFAOYSA GIOSKBFULQWJBF 52.37287813329459 95.0862_637.8;145.0195_391.9 2 17 898 898_CNP0325600 0.0028788552181328625 0.29687451234884 InChI=1S/C17H22O2/c1-3-5-6-10-14-17(19)15-12-9-7-8-11-13-16(18)4-2/h4,12,15-16,18H,2-3,5-6,9-10,14H2,1H3 1291.0;796.0 2 95.0862:[C]([C])[C][C][C][C][C];145.0195:C(#C[C][C]=[C][C]=O)C#C[C][O] 258.161979944 CNP0209953 C17H22O2 95.0862:[C7H13-2H]+;145.0195:[C9H6O2-H]+ UHFFFAOYSA YZWYOFZHILRDNO 52.29023957742211 95.0862_637.8;145.0195_391.9 2 17 898 898_CNP0209953 0.0029033412100559043 0.2926099467353623 InChI=1S/C17H22O2/c1-3-5-6-7-10-13-16-17(19-16)14-11-8-9-12-15(18)4-2/h3,16-17H,1,4-7,10,13-14H2,2H3 1420.0;796.0 2 95.0862:[C]([C])[C][C][C][C][C];145.0195:C(C#C[C][C]1[C]O1)#CC([C])=O 258.161979944 CNP0148760 C17H22O2 95.0862:[C7H12-H]+;145.0195:[C9H6O2-H]+ UHFFFAOYSA APJAEUNKQUJNFI 51.53909676001395 95.0862_637.8;145.0195_391.9 2 17 898 898_CNP0148760 0.002889583452062506 0.2893796602347366 InChI=1S/C17H22O2/c1-3-5-6-7-8-9-10-14-17(19)15-12-11-13-16(18)4-2/h3-4,10,14,16-19H,1-2,5-9H2 796.0;1160.0 2 95.0862:[C]([C])[C][C][C][C]=[C];145.0195:C(C#C[C]([C])[O])#C[C]([C]=[C])[O] 258.161979944 CNP0335635 C17H22O2 95.0862:[C7H12-H]+;145.0195:[C9H7O2-2H]+ UHFFFAOYSA OLUQMFYBNOJBQQ 50.970127555871045 95.0862_637.8;145.0195_391.9 2 17 898 898_CNP0335635 0.002862063503760521 0.2602557306147717 InChI=1S/C17H22O2/c1-3-5-6-7-10-13-16-17(19-16)14-11-8-9-12-15(18)4-2/h3-4,15-18H,1-2,5-7,10,13-14H2 1420.0;1160.0 2 95.0862:[C]([C])[C][C][C][C][C];145.0195:C(C#C[C][C]1[C]O1)#C[C]([C])[O] 258.161979944 CNP0205566 C17H22O2 95.0862:[C7H12-H]+;145.0195:[C9H7O2-2H]+ UHFFFAOYSA FTXZFRIHQNXZNH 45.84035994727797 95.0862_637.8;145.0195_391.9 2 17 898 898_CNP0205566 0.002813680937917212 0.240804189665208 InChI=1S/C17H22O2/c1-2-14-17(19)15-12-10-8-6-4-3-5-7-9-11-13-16-18/h4,6,8,10-11,13,17-19H,2,12,14-16H2,1H3 1072.0;896.0 2 95.0862:[C]([C])[C][C][C][C][C];123.0153:[C](C#CC#C[C]=[C])=[C][C]=[C] 258.161979944 CNP0179086 C17H22O2 95.0862:[C7H12-H]+;123.0153:[C10H5-2H]+ UHFFFAOYSA UPXPHJXYZGEBCW 42.41424657582236 95.0862_637.8;123.0153_368.9 2 17 898 898_CNP0179086 0.0027725024439301726 0.2367164522825363 InChI=1S/C12H22N2O4/c1-3-5-9(2)8-11(15)14(18)7-4-6-10(13)12(16)17/h8,10,18H,3-7,13H2,1-2H3,(H,16,17) 1048.0;610.0 2 95.0862:[C]([C])[C]C([C])=[C][C];101.0604:[C]([C][C])[C]C(=O)[O] 258.157957184 CNP0335460 C12H22N2O4 95.0862:[C7H11]+;101.0604:[C5H8O2]+H+ UHFFFAOYSA SCFONGGWRAYUID 41.69424954617395 95.0862_637.8;101.0604_468.8 2 17 898 898_CNP0335460 0.0027369548476562358 0.2334685696211738 InChI=1S/C17H22O2/c1-2-19-17(18)16-12-8-4-7-11-15(16)13-14-9-5-3-6-10-14/h3,5-6,9-10,13,16H,2,4,7-8,11-12H2,1H3 960.0;696.0 2 95.0862:[C]1[C][C][C][C][C][C]1;101.0604:[C]([C])OC([C][C])=O 258.161979944 CNP0045440 C17H22O2 95.0862:[C7H11]+;101.0604:[C5H8O2]+H+ UHFFFAOYSA FEWAYVZBRCJBJQ 41.1221810275992 95.0862_637.8;101.0604_468.8 2 17 898 898_CNP0045440 0.0028673525089701886 0.2198680882005574 InChI=1S/C17H22O2/c1-14(2)8-7-9-15(3)12-13-19-17(18)16-10-5-4-6-11-16/h4-6,8,10-12H,7,9,13H2,1-3H3 960.0;896.0 2 95.0862:[C]([C][C][C][C])=[C][C];101.0604:[C]([C]=[C][C])O[C]=O 258.161979944 CNP0268232 C17H22O2 95.0862:[C7H11]+;101.0604:[C5H6O2+2H]+H+ UHFFFAOYSA YDVXYTIIPGKIJP 38.72664890116104 95.0862_637.8;101.0604_468.8 2 17 898 898_CNP0268232 0.002838744610280039 0.2192162336685374 InChI=1S/C17H22O2/c1-5-17(4,13-9-10-14(2)3)19-16(18)15-11-7-6-8-12-15/h5-8,10-12H,1,9,13H2,2-4H3 972.0;896.0 2 95.0862:[C](=[C])[C]([C])[C][C][C];101.0604:[C](=[C])[C]([C])O[C]=O 258.161979944 CNP0238538 C17H22O2 95.0862:[C7H11]+;101.0604:[C5H6O2+2H]+H+ UHFFFAOYSA BTJXBZZBBNNTOV 38.61183396006262 95.0862_637.8;101.0604_468.8 2 17 898 898_CNP0238538 0.0029372645710741595 0.1994557768524908 InChI=1S/C17H22O2/c1-3-5-6-7-11-14-17(19)15-12-9-8-10-13-16(18)4-2/h4,12,15-16,18H,2-3,5-7,11,14H2,1H3 796.0 2 145.0195:C(#CC#C[C][O])[C]=[C]C([C])=O 258.161979944 CNP0193973 C17H22O2 145.0195:[C9H6O2-H]+ UHFFFAOYSA AFUQAPHNMDMRRM 35.13130943508679 145.0195_391.9 1 17 898 898_CNP0193973 0.0026718259466307704 0.1671015607319002 InChI=1S/C17H22O2/c1-3-5-6-7-11-14-17(19)15-12-9-8-10-13-16(18)4-2/h3-4,12,15-19H,1-2,5-7,11,14H2 1160.0 2 145.0195:C(#CC#C[C]([C])[O])[C]=[C][C][O] 258.161979944 CNP0308668 C17H22O2 145.0195:[C9H7O2-2H]+ UHFFFAOYSA OVQWXPMFKIYGRC 29.43257262235081 145.0195_391.9 1 17 898 898_CNP0308668 0.002593016317778567 0.12926605659814 InChI=1S/C12H22N2O4/c1-17-7-11(15)13-5-10-12(16)9(6-18-10)14-8-3-2-4-8/h8-10,12,14,16H,2-7H2,1H3,(H,13,15) 610.0 2 101.0604:[C]1[C]O[C]([C])[C]1[O] 258.157957184 CNP0289129 C12H22N2O4 101.0604:[C5H8O2]+H+ UHFFFAOYSA QYWLSXUHIVQMLC 22.768384578608845 101.0604_468.8 1 17 898 898_CNP0289129 0.0024879741471747377 0.125193081027543 InChI=1S/C12H22N2O4/c15-6-7-5-9(11(17)10(7)16)14-12(18)13-8-3-1-2-4-8/h7-11,15-17H,1-6H2,(H2,13,14,18) 653.0 2 101.0604:[C]1[C][C][C]([C]1[O])[O] 258.157957184 CNP0007455 C12H22N2O4 101.0604:[C5H8O2]+H+ UHFFFAOYSA SKLFXUYVMSVLIC 22.05098763302919 101.0604_468.8 1 17 898 898_CNP0007455 0.0024695474929798448 0.1222780995028363 InChI=1S/C17H22O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(19)15-16-18/h2,8-9,18H,1,3-7,10,15-16H2 796.0 2 95.0862:[C]([C])[C][C][C][C]=[C] 258.161979944 CNP0224127 C17H22O2 95.0862:[C7H12-H]+ UHFFFAOYSA OGVBAGLQINKGDM 21.53755493352023 95.0862_637.8 1 17 898 898_CNP0224127 0.002479403906943479 0.1222780995028363 InChI=1S/C17H22O2/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18/h2,10-11,13-14,17-19H,1,3-6,8,16H2 796.0 2 95.0862:[C]([C])[C][C][C][C]=[C] 258.161979944 CNP0267953 C17H22O2 95.0862:[C7H12-H]+ UHFFFAOYSA UOQDNDFAPLNEJQ 21.53755493352023 95.0862_637.8 1 17 898 898_CNP0267953 0.0024778636281344727 0.1119722338354817 InChI=1S/C17H22O2/c1-12-5-4-6-13(2)11-15-14(8-7-12)17(19-3)10-9-16(15)18/h6-7,9-10,18H,4-5,8,11H2,1-3H3 960.0 2 95.0862:[C]([C][C]=[C][C])[C][C] 258.161979944 CNP0371397 C17H22O2 95.0862:[C7H11]+ UHFFFAOYSA SZKZGGBNARQQFB 19.72232269773477 95.0862_637.8 1 17 898 898_CNP0371397 0.0028894645299810053 0.1113203793034616 InChI=1S/C17H22O2/c1-2-14-17(19)15-12-10-8-6-4-3-5-7-9-11-13-16-18/h4,6,8,10,12,15,17-19H,2,11,13-14,16H2,1H3 972.0 2 95.0862:[C]([C])[C][C][C]=[C][C] 258.161979944 CNP0289728 C17H22O2 95.0862:[C7H10]+H+ UHFFFAOYSA FQVNSJQTSOVRKZ 19.607507756636345 95.0862_637.8 1 17 898 898_CNP0289728 0.002444968055103085 0.1076436926585923 InChI=1S/C17H22O2/c1-16(2)14-9-10-17(16,3)11-13(14)15(18)19-12-7-5-4-6-8-12/h4-8,13-14H,9-11H2,1-3H3 1044.0 2 95.0862:[C]1[C][C][C][C][C]1[C] 258.161979944 CNP0024229 C17H22O2 95.0862:[C7H11]+ UHFFFAOYSA QGHVPPACUKWENT 18.95991149116301 95.0862_637.8 1 17 898 898_CNP0024229 0.0025538620080240403 0.1076436926585923 InChI=1S/C17H22O2/c1-16(2)13-9-10-17(16,3)14(11-13)19-15(18)12-7-5-4-6-8-12/h4-8,13-14H,9-11H2,1-3H3 1044.0 2 95.0862:[C]1[C][C][C]([C])[C]1[C] 258.161979944 CNP0097216 C17H22O2 95.0862:[C7H11]+ UHFFFAOYSA FLOISDYCXINJOB 18.95991149116301 95.0862_637.8 1 17 898 898_CNP0097216 0.0027223323873252466 0.1076436926585923 InChI=1S/C17H22O2/c1-6-17(4)10-13-12(9-14(17)11(2)3)16(19-5)8-7-15(13)18/h6-8,14,18H,1-2,9-10H2,3-5H3 1044.0 2 95.0862:[C](=[C])C([C])([C])[C][C] 258.161979944 CNP0395250 C17H22O2 95.0862:[C7H11]+ UHFFFAOYSA PETYPULCQDOVJC 18.95991149116301 95.0862_637.8 1 17 898 898_CNP0395250 0.002779820095679094 0.1063129753615811 InChI=1S/C17H22O2/c1-3-5-10-14-17(19)15-12-9-7-6-8-11-13-16(18)4-2/h4,7,9,12,15-19H,2-3,5,10,14H2,1H3 1072.0 2 95.0862:[C]([C])[C][C][C][C][C] 258.161979944 CNP0202812 C17H22O2 95.0862:[C7H12-H]+ UHFFFAOYSA ADJNQGJVAJRCCO 18.72552449134953 95.0862_637.8 1 17 898 898_CNP0202812 0.0024646977110903095 0.1054387355687749 InChI=1S/C17H22O2/c1-2-3-14-17(19)15-12-10-8-6-4-5-7-9-11-13-16-18/h8,10,12,15,18H,2-3,9,11,13-14,16H2,1H3 1091.0 2 95.0862:[C]([C])[C][C][C][C]=[C] 258.161979944 CNP0247760 C17H22O2 95.0862:[C7H11]+ UHFFFAOYSA WGGYCWCAWWQRAZ 18.571539537059365 95.0862_637.8 1 17 898 898_CNP0247760 0.0024662256132788247 0.0942532704368754 InChI=1S/C17H22O2/c1-2-14-17(19)15-12-10-8-6-4-3-5-7-9-11-13-16-18/h4,6,8,10,18H,2,11-16H2,1H3 1385.0 2 95.0862:[C]([C])=[C][C]=[C][C][C] 258.161979944 CNP0278198 C17H22O2 95.0862:[C7H8+2H]+H+ UHFFFAOYSA LNUGFLAFCOXHNN 16.60137831673656 95.0862_637.8 1 17 898 898_CNP0278198 0.0024372853166072283 0.0936516172022708 InChI=1S/C17H22O2/c1-10-7-13-15-11-9-17(4,19-14(15)8-10)6-5-12(11)16(2,3)18-13/h7-8,11-12H,5-6,9H2,1-4H3 1404.0 2 95.0862:[C]([C][C]([C])[C])[C][C] 258.161979944 CNP0249473 C17H22O2 95.0862:[C7H11]+ UHFFFAOYSA IQULCXQCXFWUQH 16.495405622984276 95.0862_637.8 1 17 898 898_CNP0249473 0.003484373610745567 0.0906716124257954 InChI=1S/C17H22O2/c1-16(2)11-8-9-17(3)13(10-11)15(19-16)12-6-4-5-7-14(12)18-17/h4-7,11,13,15H,8-10H2,1-3H3 1504.0 2 95.0862:[C]([C])([C][C])[C]([C])[C] 258.161979944 CNP0131838 C17H22O2 95.0862:[C7H12-H]+ UHFFFAOYSA YTVCRPDMRTXKHT 15.97051999885006 95.0862_637.8 1 17 898 898_CNP0131838 0.003636610960327146 0.0863665715944594 InChI=1S/C17H22O2/c1-5-17(4)11-10-13-15(19-17)12-8-6-7-9-14(12)18-16(13,2)3/h5-9,13,15H,1,10-11H2,2-4H3 1668.0 2 95.0862:[C](=[C])[C]([C])[C][C][C] 258.161979944 CNP0199542 C17H22O2 95.0862:[C7H11]+ UHFFFAOYSA WNGKNBXEGIYGPF 15.212248045221957 95.0862_637.8 1 17 898 898_CNP0199542 0.0035735612639567734 0.085979920851016 InChI=1S/C17H22O2/c1-5-18-14-7-6-10(2)16-12(4)17-11(3)9-19-15(17)8-13(14)16/h8-10,14H,5-7H2,1-4H3 1684.0 2 95.0862:[C]1[C][C]([C])[c][c][C]1 258.161979944 CNP0274835 C17H22O2 95.0862:[C7H9+H]+H+ UHFFFAOYSA JVIQHIOFHODENX 15.144144994382454 95.0862_637.8 1 17 898 898_CNP0274835 0.002683281659413418 0.0 InChI=1S/C15H19N3O/c1-14-7-17-9-15(2,13(14)19)10-18(8-14)12(17)11-3-5-16-6-4-11/h3-6,12H,7-10H2,1-2H3/p+1 2 258.16008868009 CNP0023347 C15H20N3O+ UHFFFAOYSA WRRXMHZSISQIJD 0.0 0 17 898 898_CNP0023347 0.002170462713527382 0.0 InChI=1S/C15H19N3O/c16-6-1-2-7-17-9-12-8-13(11-17)14-4-3-5-15(19)18(14)10-12/h3-5,12-13H,1-2,7-11H2/p+1 2 258.16008868009 CNP0065022 C15H20N3O+ UHFFFAOYSA SDLAAVSKTBAHSQ 0.0 0 17 898 898_CNP0065022 0.0022379152487496104 1.0 InChI=1S/C32H46O4/c1-8-9-10-11-20-17-24-26(22-16-19(2)12-13-23(22)31(5,6)36-24)27(33)25(20)28(34)35-29-30(3,4)21-14-15-32(29,7)18-21/h16-17,21-23,29,33H,8-15,18H2,1-7H3 1944.0;1944.0;896.0;1044.0;1144.0;1572.0;1244.0;1244.0 2 161.1329:[C]1[C]C([C])=[C][C]([C]1[C]([C])[C])[c][c];173.1323:[C]1[C]C([C])=[C][C]([C]1[C]([C])[C])[c][c][c];259.1669:[C]1[C]C([C])=[C][C]2[C]1C([C])([C])Oc3[c]c([C])[c]c(c23)[O];260.1705:[C]([C])[C][C][C]c1[c]c2c([C][C]([C])C([C])([C])O2)c([c]1)[O];261.1748:[C]([C])[C][C][C]c1[c]c2c([C][C]([C])C([C])([C])O2)c([c]1)[O];277.1774:[C]([C])[C][c]c([c][O])C(=O)O[C]1C([C])([C])[C]2[C][C]C1([C])[C]2;297.1013:[C]1[C]C([C])=[C][C]2[C]1C([C])([C])Oc3[c][c]c(c(c23)[O])C(=O)O[C];339.1478:[C]([C])[C]c1[c]c2c([C]3[C]=C([C])[C][C][C]3C([C])([C])O2)c(c1C(=O)O[C])[O] 494.339609952 CNP0174825 C32H46O4 161.1329:[C12H16]+H+;173.1323:[C13H17]+;259.1669:[C17H20O2+2H]+H+;260.1705:[C17H23O2]+H+;261.1748:[C17H23O2+H]+H+;277.1774:[C17H24O3]+H+;297.1013:[C18H19O4-2H]+;339.1478:[C21H25O4-2H]+ UHFFFAOYSA MQJYRDGWGIZCIV 85.9312546489638 161.1329_7.3;173.1323_8.1;259.1669_999.0;260.1705_190.3;261.1748_8.2;277.1774_15.7;297.1013_9.4;339.1478_12.2 8 13 901 901_CNP0174825 1.0 1.0 InChI=1S/C32H46O4/c1-8-9-10-11-20-17-24-27(22-16-19(2)12-13-23(22)31(5,6)36-24)28(33)26(20)29(34)35-25-18-21-14-15-32(25,7)30(21,3)4/h16-17,21-23,25,33H,8-15,18H2,1-7H3 1944.0;1944.0;896.0;1044.0;1144.0;1572.0;1244.0;1244.0 2 161.1329:[C]1[C]C([C])=[C][C]([C]1[C]([C])[C])[c][c];173.1323:[C]1[C]C([C])=[C][C]([C]1[C]([C])[C])[c][c][c];259.1669:[C]1[C]C([C])=[C][C]2[C]1C([C])([C])Oc3[c]c([C])[c]c(c23)[O];260.1705:[C]([C])[C][C][C]c1[c]c2c([C][C]([C])C([C])([C])O2)c([c]1)[O];261.1748:[C]([C])[C][C][C]c1[c]c2c([C][C]([C])C([C])([C])O2)c([c]1)[O];277.1774:[C]([C])[C][c]c([c][O])C(=O)O[C]1[C][C]2[C][C]C1([C])C2([C])[C];297.1013:[C]1[C]C([C])=[C][C]2[C]1C([C])([C])Oc3[c][c]c(c(c23)[O])C(=O)O[C];339.1478:[C]([C])[C]c1[c]c2c([C]3[C]=C([C])[C][C][C]3C([C])([C])O2)c(c1C(=O)O[C])[O] 494.339609952 CNP0410216 C32H46O4 161.1329:[C12H16]+H+;173.1323:[C13H17]+;259.1669:[C17H20O2+2H]+H+;260.1705:[C17H23O2]+H+;261.1748:[C17H23O2+H]+H+;277.1774:[C17H24O3]+H+;297.1013:[C18H19O4-2H]+;339.1478:[C21H25O4-2H]+ UHFFFAOYSA YEGSYHNTNPSTNB 85.9312546489638 161.1329_7.3;173.1323_8.1;259.1669_999.0;260.1705_190.3;261.1748_8.2;277.1774_15.7;297.1013_9.4;339.1478_12.2 8 13 901 901_CNP0410216 0.01718150073919997 0.9794749575999736 InChI=1S/C32H46O4/c1-21(19-36-20-23-8-6-10-26(16-23)31(3,4)35)28-13-14-29-24(9-7-15-32(28,29)5)11-12-25-17-27(33)18-30(34)22(25)2/h6,8,10-12,16,21,27-30,33-35H,2,7,9,13-15,17-20H2,1,3-5H3 1492.0;960.0;1044.0;1044.0;796.0;696.0;696.0 2 145.1016:[C]1[C][C][C]([C])[C]C1=[C][C]=[C][C];161.1329:[C]1[C][C]C2([C])[C][C][C][C]2C1=[C][C];173.1323:[C]1[C][C]C2([C])[C][C][C][C]2C1=[C][C]=[C];201.1648:[C]1[C][C]C2([C])[C]([C][C][C]2C1=[C][C]=[C])[C][C];259.1669:[C]1[C][C][C]([C])[C]([C])C1=[C][C]=C2[C][C]([C][C](C2=[C])[O])[O];260.1705:[C]1[C][C][C]([C])[C]([C])C1=[C][C]=C2[C][C]([C][C](C2=[C])[O])[O];261.1748:[C]1[C][C][C]([C])[C]([C])C1=[C][C]=C2[C][C]([C][C](C2=[C])[O])[O] 494.33960995199993 CNP0125543 C32H46O4 145.1016:[C11H14-H]+;161.1329:[C12H17]+;173.1323:[C13H17]+;201.1648:[C15H21]+;259.1669:[C17H24O2-H]+;260.1705:[C17H24O2]+;261.1748:[C17H24O2]+H+ UHFFFAOYSA CFIFSLBCJAXYTC 84.16751200380637 145.1016_6.3;161.1329_7.3;173.1323_8.1;201.1648_12.2;259.1669_999.0;260.1705_190.3;261.1748_8.2 7 13 901 901_CNP0125543 0.017052648181550334 0.9584500811991876 InChI=1S/C32H46O4/c1-8-9-10-11-23-19-26-28(24-18-22(5)12-13-25(24)31(6,7)35-26)29(33)27(23)30(34)36-32(20(2)3)16-14-21(4)15-17-32/h14,18-20,24-25,33H,8-13,15-17H2,1-7H3 1944.0;1944.0;896.0;1044.0;1144.0;1572.0;1244.0 2 161.1329:[C]1[C]C([C])=[C][C]([C]1[C]([C])[C])[c][c];173.1323:[C]1[C]C([C])=[C][C]([C]1[C]([C])[C])[c][c][c];259.1669:[C]1[C]C([C])=[C][C]2[C]1C([C])([C])Oc3[c]c([C])[c]c(c23)[O];260.1705:[C]([C])[C][C][C]c1[c]c2c([C][C]([C])C([C])([C])O2)c([c]1)[O];261.1748:[C]([C])[C][C][C]c1[c]c2c([C][C]([C])C([C])([C])O2)c([c]1)[O];277.1774:[C]([C])[C][c]c([c][O])C(=O)OC1([C][C]=C([C])[C][C]1)[C]([C])[C];339.1478:[C]1[C]C([C])=[C][C]2[C]1C([C])([C])Oc3[c][c]c(c(c23)[O])C(=O)O[C][C]([C])[C] 494.339609952 CNP0156740 C32H46O4 161.1329:[C12H16]+H+;173.1323:[C13H17]+;259.1669:[C17H20O2+2H]+H+;260.1705:[C17H23O2]+H+;261.1748:[C17H23O2+H]+H+;277.1774:[C17H24O3]+H+;339.1478:[C21H25O4-2H]+ UHFFFAOYSA GPDTXUUTEQEBIO 82.36081799584741 161.1329_7.3;173.1323_8.1;259.1669_999.0;260.1705_190.3;261.1748_8.2;277.1774_15.7;339.1478_12.2 7 13 901 901_CNP0156740 0.016793206035334376 0.9584500811991876 InChI=1S/C32H46O4/c1-8-9-10-11-22-19-26-28(24-18-21(3)14-17-25(24)32(6,7)35-26)29(33)27(22)30(34)36-31(4,5)23-15-12-20(2)13-16-23/h12,18-19,23-25,33H,8-11,13-17H2,1-7H3 1944.0;1944.0;896.0;1044.0;1144.0;1572.0;1244.0 2 161.1329:[C]1[C]C([C])=[C][C]([C]1[C]([C])[C])[c][c];173.1323:[C]1[C]C([C])=[C][C]([C]1[C]([C])[C])[c][c][c];259.1669:[C]1[C]C([C])=[C][C]2[C]1C([C])([C])Oc3[c]c([C])[c]c(c23)[O];260.1705:[C]([C])[C][C][C]c1[c]c2c([C][C]([C])C([C])([C])O2)c([c]1)[O];261.1748:[C]([C])[C][C][C]c1[c]c2c([C][C]([C])C([C])([C])O2)c([c]1)[O];277.1774:[C]([C])[C][c]c([c][O])C(=O)OC([C])([C])[C]1[C][C]=C([C])[C][C]1;339.1478:[C]1[C]C([C])=[C][C]2[C]1C([C])([C])Oc3[c][c]c(c(c23)[O])C(=O)OC([C])([C])[C] 494.339609952 CNP0197688 C32H46O4 161.1329:[C12H16]+H+;173.1323:[C13H17]+;259.1669:[C17H20O2+2H]+H+;260.1705:[C17H23O2]+H+;261.1748:[C17H23O2+H]+H+;277.1774:[C17H24O3]+H+;339.1478:[C21H25O4-2H]+ UHFFFAOYSA QFWADGLXGUFMMG 82.36081799584741 161.1329_7.3;173.1323_8.1;259.1669_999.0;260.1705_190.3;261.1748_8.2;277.1774_15.7;339.1478_12.2 7 13 901 901_CNP0197688 0.01681347445123205 0.9542328978142391 InChI=1S/C32H46O4/c1-8-35-27(33)14-16-31-19-32(31)18-17-29(6)24(22(5)25-11-9-21(4)28(34)36-25)13-15-30(29,7)26(32)12-10-23(31)20(2)3/h9-10,12,22-26H,2,8,11,13-19H2,1,3-7H3 1044.0;1144.0;1044.0;796.0;696.0;696.0 2 145.1016:[C]1=[C][C](C(=[C])[C])C2([C])[C][C]2[C]1;161.1329:[C]1=[C][C](C(=[C])[C])C2([C])[C]C2([C])[C]1;173.1323:[C]1=[C][C](C(=[C])[C])C2([C])[C]C2([C][C])[C]1;259.1669:[C]([C])OC([C][C]C12[C]C2([C][C])[C][C]=[C][C]1C(=[C])[C])=O;260.1705:[C]([C])OC([C][C]C12[C]C2([C][C])[C][C]=[C][C]1C(=[C])[C])=O;261.1748:[C]([C])OC([C][C]C12[C]C2([C][C])[C][C]=[C][C]1C(=[C])[C])=O 494.33960995199993 CNP0333179 C32H46O4 145.1016:[C11H13]+;161.1329:[C12H15+H]+H+;173.1323:[C13H17]+;259.1669:[C17H24O2-H]+;260.1705:[C17H24O2]+;261.1748:[C17H24O2]+H+ UHFFFAOYSA NJHOZBBYXZBYRO 81.99843013649405 145.1016_6.3;161.1329_7.3;173.1323_8.1;259.1669_999.0;260.1705_190.3;261.1748_8.2 6 13 901 901_CNP0333179 0.017388849844102893 0.8806980117508438 InChI=1S/C32H46O4/c1-19(10-9-11-20(2)28(35)36)24-18-25(21(3)33)32(8)23-12-13-26-29(4,5)27(34)15-16-30(26,6)22(23)14-17-31(24,32)7/h11-12,14,19,24-26H,9-10,13,15-18H2,1-8H3,(H,35,36) 1492.0;1392.0;1392.0;1392.0;1156.0;1056.0;1056.0;796.0 2 145.1016:[C]1[C]=[C]C(=[C][C])C([C])([C][C])[C]1;161.1329:[C]1[C]=[C]C(=[C][C])[C]([C])[C]1[C]([C])[C];173.1323:[C]1[C]=C2C(=[C][C][C]([C])[C]2[C])[C]([C])[C]1;201.1648:[C]1[C]=C2C(=[C][C][C]([C])[C]2[C])C([C])([C][C])[C]1;259.1669:[C]([C][C]=C([C])[C]=O)[C]([C])[C]1[C][C](C([C])=O)[C]([C])[C]1[C];260.1705:[C]([C][C]=C([C])[C]=O)[C]([C])[C]1[C][C](C([C])=O)[C]([C])[C]1[C];261.1748:[C]([C][C]=C([C])[C]=O)[C]([C])[C]1[C][C](C([C])=O)[C]([C])[C]1[C];277.1774:[C]([C][C]=C([C])C(=O)[O])[C]([C])[C]1[C][C](C([C])=O)[C]([C])[C]1[C] 494.33960995199993 CNP0119880 C32H46O4 145.1016:[C11H14-H]+;161.1329:[C12H16]+H+;173.1323:[C13H16]+H+;201.1648:[C15H20]+H+;259.1669:[C17H24O2-H]+;260.1705:[C17H24O2]+;261.1748:[C17H24O2]+H+;277.1774:[C17H26O3-H]+ UHFFFAOYSA UZIKFZVMMXRUKM 75.67948511659787 145.1016_6.3;161.1329_7.3;173.1323_8.1;201.1648_12.2;259.1669_999.0;260.1705_190.3;261.1748_8.2;277.1774_15.7 8 13 901 901_CNP0119880 0.016455667067370592 0.8426580832934096 InChI=1S/C32H46O4/c1-20(2)13-14-24(34)21(3)11-10-12-22(4)29-25(35)19-27-31(8)18-16-28(36-23(5)33)30(6,7)26(31)15-17-32(27,29)9/h10-13,26-28H,14-19H2,1-9H3 1291.0;1455.0;1144.0;1072.0;972.0;1044.0 2 145.1016:[C]([C]=[C])=C([C])[C][C][C]=C([C])[C];173.1323:[C]([C]=[C][C][C])=C([C])[C][C][C]=C([C])[C];259.1669:[C]([C]=[C]C([C])=C1C([C][C]C1([C])[C][C])=O)=C([C])C([C])=O;260.1705:[C]1[C][C]2C([C])([C])[C]([C][C]C2([C])[C]3[C]C([C]C13[C])=O)[O];261.1748:[C]1[C][C]2C([C])([C])[C]([C][C]C2([C])[C]3[C]C([C]C13[C])=O)[O];277.1774:[C]1[C][C]2C([C])([C])[C]([C][C]C2([C])[C]([C][C]=O)[C]1[C])O[C]=O 494.339609952 CNP0180642 C32H46O4 145.1016:[C11H15-2H]+;173.1323:[C13H18-H]+;259.1669:[C17H21O2+H]+H+;260.1705:[C17H25O2-H]+;261.1748:[C17H25O2]+;277.1774:[C17H25O3]+ UHFFFAOYSA MFZKUIXCYCZTDC 72.41066633749374 145.1016_6.3;173.1323_8.1;259.1669_999.0;260.1705_190.3;261.1748_8.2;277.1774_15.7 6 13 901 901_CNP0180642 0.016137379340702262 0.796837792296278 InChI=1S/C32H46O4/c1-20(33)35-24-10-9-22-21(27(24,4)5)11-12-32-29(22,7)16-18-31(25(34)36-32)23-19-26(2,3)13-14-28(23,6)15-17-30(31,32)8/h11-12,23-24H,9-10,13-19H2,1-8H3 1404.0;1392.0;1392.0;1504.0;1244.0 2 259.1669:[C]1=[C]C(=C([C])C([C])([C][C])[C]1)C([C])([C])[C]([C])OC([C])=O;260.1705:[C]([C])C1([C])[C][C]C2([C])C3([C][C][C]([C])[C]2OC3=O)[C]1[C];261.1748:[C]1[C]C([C])([C])[C][C]2C1([C])[C][C]C3([C])C2([C])C(=O)O[C]3;277.1774:[C]1=[C]C(=C([C])C([C])([C][C])[C]1[O])C([C])([C])[C]([C])OC([C])=O;339.1478:[C]1[C]C2=C([C]=[C]C34C2([C])[C][C][C](C(=O)O3)C4([C])[C])C([C])([C])[C]1O[C]=O 494.339609952 CNP0250940 C32H46O4 259.1669:[C17H23O2]+;260.1705:[C17H24O2]+;261.1748:[C17H25O2]+;277.1774:[C17H23O3+H]+H+;339.1478:[C21H25O4-2H]+ UHFFFAOYSA SAARWBTZIDPOGF 68.4732712437296 259.1669_999.0;260.1705_190.3;261.1748_8.2;277.1774_15.7;339.1478_12.2 5 13 901 901_CNP0250940 0.0159076720688135 0.7870879585118599 InChI=1S/C32H46O4/c1-19(2)11-10-12-21(5)13-14-30-18-22-17-23-28(6,7)15-16-31(23,25(30)34)27(36)32(26(30)35,29(22,8)9)24(33)20(3)4/h11,13,20,22-23H,10,12,14-18H2,1-9H3 1492.0;1392.0;1392.0;1392.0;1160.0 2 259.1669:[C]([C][C]C([C])=[C][C][C]C([C]C([C]([C])[C])=O)=O)=C([C])[C];260.1705:[C]([C][C]C([C])=[C][C][C]C([C]C([C]([C])[C])=O)=O)=C([C])[C];261.1748:[C]([C][C]C([C])=[C][C][C]C([C]C([C]([C])[C])=O)=O)=C([C])[C];277.1774:[C]1[C]C([C])([C])[C]C1([C]=O)C([C](C([C]([C])[C])=O)[C]([C])[C])=O;339.1478:[C]([C])C12[C][C]3[C][C]4C([C])([C])[C][C]C4(C1=O)C(C([C]=O)(C2=O)C3([C])[C])=O 494.339609952 CNP0313870 C32H46O4 259.1669:[C17H24O2-H]+;260.1705:[C17H24O2]+;261.1748:[C17H24O2]+H+;277.1774:[C17H24O3]+H+;339.1478:[C21H25O4-2H]+ UHFFFAOYSA XDMXMPLDQPLYCQ 67.63545579401568 259.1669_999.0;260.1705_190.3;261.1748_8.2;277.1774_15.7;339.1478_12.2 5 13 901 901_CNP0313870 0.015438173654513337 0.7571292040002296 InChI=1S/C32H46O4/c1-11-21(5)15-18-31(10)23(14-13-20(3)4)19-30(9)27-24(16-17-29(7,8)36-27)26(34)32(31,28(30)35)25(33)22(6)12-2/h13,15-17,22-23H,11-12,14,18-19H2,1-10H3 1244.0;1656.0;1656.0;1756.0;1392.0;1244.0 2 161.1329:[C]([C]=C([C])[C])[C][C]([C])[C][C]=[C][C];259.1669:[C]([C]=C([C])[C])[C][C]C([C])(C(=[C][C])OC([C])([C])[C])[C]=O;260.1705:[C]([C]=C([C])[C])[C][C]C([C])(C(=[C][C])OC([C])([C])[C])[C]=O;261.1748:[C]([C]=C([C])[C])[C][C]C([C])(C(=[C][C])OC([C])([C])[C])[C]=O;277.1774:[C]([C])[C]([C])C([C]([C]=O)C([C]([C])[C][C][C][C]=C([C])[C])=O)=O;339.1478:[C]([C])C([C])=[C][C][C]([C])C1([C]=O)C(C=2[C]=[C]C([C])([C])OC2[C]([C])C1=O)=O 494.339609952 CNP0414349 C32H46O4 161.1329:[C12H19-2H]+;259.1669:[C17H23O2]+;260.1705:[C17H23O2]+H+;261.1748:[C17H23O2+H]+H+;277.1774:[C17H24O3]+H+;339.1478:[C21H25O4-2H]+ UHFFFAOYSA KWKZJCILHTXAQD 65.061062431111 161.1329_7.3;259.1669_999.0;260.1705_190.3;261.1748_8.2;277.1774_15.7;339.1478_12.2 6 13 901 901_CNP0414349 0.01524288803702703 0.7455184659132041 InChI=1S/C32H46O4/c1-11-22(6)25(33)32-26(34)24-16-18-29(7,8)36-27(24)30(9,28(32)35)19-23(15-14-21(4)5)31(32,10)17-12-13-20(2)3/h13-14,16,18,22-23H,11-12,15,17,19H2,1-10H3 1656.0;1656.0;1756.0;1392.0;1244.0 2 259.1669:[C]([C]=C([C])[C])[C][C]C([C])(C(=[C][C])OC([C])([C])[C])[C]=O;260.1705:[C]([C]=C([C])[C])[C][C]C([C])(C(=[C][C])OC([C])([C])[C])[C]=O;261.1748:[C]([C]=C([C])[C])[C][C]C([C])(C(=[C][C])OC([C])([C])[C])[C]=O;277.1774:[C]([C])[C]([C])C([C]([C]=O)C([C]([C])[C][C][C][C]=C([C])[C])=O)=O;339.1478:[C]([C][C][C]([C])C1([C]=O)C(C=2[C]=[C]C([C])([C])OC2[C]([C])C1=O)=O)=C([C])[C] 494.339609952 CNP0146852 C32H46O4 259.1669:[C17H23O2]+;260.1705:[C17H23O2]+H+;261.1748:[C17H23O2+H]+H+;277.1774:[C17H24O3]+H+;339.1478:[C21H25O4-2H]+ UHFFFAOYSA RGSVQMYTCISWQL 64.06333713989238 259.1669_999.0;260.1705_190.3;261.1748_8.2;277.1774_15.7;339.1478_12.2 5 13 901 901_CNP0146852 0.015138456433350236 0.5951871730473884 InChI=1S/C27H46N2O6/c1-26-13-12-23(35-25(34)28-18-7-4-3-5-8-18)27(2,17-31)22(26)11-10-21(32)20(26)15-24(33)29-14-6-9-19(29)16-30/h18-23,30-32H,3-17H2,1-2H3,(H,28,34) 1201.0;1244.0;1244.0 2 259.1669:[C]([C][C][O])[C]1[C]([C])[C][C][C](C1([C])[C][O])OC(=[N])[O];261.1748:[C]1[C][C][C][C]([C]1)N=C([O])O[C]2[C][C][C]([C])[C]([C])[C]2[C];277.1774:[C]1[C][C]N([C]1[C][O])C([C][C]2[C]([C][C][C]([C]2[C])[C][C])[O])=O 494.33558719199993 CNP0319423 C27H46N2O6 259.1669:[C13H22NO4+2H]+H+;261.1748:[C16H25NO2-2H]+;277.1774:[C16H25NO3-2H]+ UHFFFAOYSA WVTMYNIEQIUSTQ 51.14518053093202 259.1669_999.0;261.1748_8.2;277.1774_15.7 3 13 901 901_CNP0319423 0.01332697829666139 0.162650079674251 InChI=1S/C32H46O4/c1-20(9-12-25-21(2)10-14-29-31(3,4)15-8-16-32(25,29)5)17-27(34)23-11-13-26(33)30-24(23)18-22(35-6)19-28(30)36-7/h10,17-19,23,25,27,29,34H,8-9,11-16H2,1-7H3 1244.0;1244.0;1244.0;1144.0;1244.0 2 161.1329:[C]1[C]=C([C])[C]([C])C([C])([C][C][C])[C]1;173.1323:[C]([C]C([C])=[C])[C]1C([C])=[C][C][C][C]1[C];201.1648:[C]([C]C([C])=[C])[C]1C([C])=[C][C][C]C1([C])[C][C];277.1774:[C][C]C([C])=[C][C]([C]([C][C])c1[c]c([c]c([c]1)O[C])O[C])[O];339.1478:[C]([C][C]=[C][C]([C]1[C][C]C(c2c1[c]c([c]c2O[C])O[C])=O)[O])[C]C([C])=[C] 494.339609952 CNP0333067 C32H46O4 161.1329:[C12H19-2H]+;173.1323:[C13H19-2H]+;201.1648:[C15H23-2H]+;277.1774:[C17H23O3+H]+H+;339.1478:[C21H25O4-2H]+ UHFFFAOYSA VOPBJYDCUMJXOI 13.976725415162312 161.1329_7.3;173.1323_8.1;201.1648_12.2;277.1774_15.7;339.1478_12.2 5 13 901 901_CNP0333067 0.009698062950017737 0.0796173036332652 InChI=1S/C33H42N4/c1-21-19-26-29(33(2,3)20-21)32(30-24(16-18-36(5)6)22-11-7-9-13-27(22)35-30)37-28-14-10-8-12-23(28)25(31(26)37)15-17-34-4/h7-14,19,26,29,32,34-35H,15-18,20H2,1-6H3 1574.0;653.0 2 173.1323:[c]1[c][c]c(c([C][C]N([C])[C])[c])[c][c]1;277.1774:[c]1[c][c]c2c([C][C])c3[C]4[C]=C([C])[C]C([C])([C])[C]4[C]n3c2[c]1 494.340947344 CNP0325968 C33H42N4 173.1323:[C12H14N]+H+;277.1774:[C20H22N]+H+ UHFFFAOYSA UADRMLKKBNUNBP 6.841614792973983 173.1323_8.1;277.1774_15.7 2 13 901 901_CNP0325968 0.008581680101009804 0.0660210068134161 InChI=1S/C33H42N4/c1-21-19-25-28(31(2,3)20-21)29(30-23(15-17-36(4)5)22-11-7-9-13-26(22)34-30)32-16-18-37(6)33(25,32)35-27-14-10-8-12-24(27)32/h7-14,19,25,28-29,34-35H,15-18,20H2,1-6H3 1574.0;1058.0 2 173.1323:[c]1[c][c]c(c([C][C]N([C])[C])[c])[c][c]1;277.1774:[c]1[c][c]c2c([c]1)[N][C]3[C]4[C]=C([C])[C]C([C])([C])[C]4[C]C23[C][C] 494.340947344 CNP0285228 C33H42N4 173.1323:[C12H14N]+H+;277.1774:[C20H24N-H]+ UHFFFAOYSA RTHNIWHULJBNTJ 5.673267948664639 173.1323_8.1;277.1774_15.7 2 13 901 901_CNP0285228 0.008438947461229572 0.061822766837763 InChI=1S/C32H46O4/c1-20(2)11-10-16-30(9)24(14-12-21(3)4)19-31-17-18-36-28(31)25(15-13-22(5)6)27(34)32(30,29(31)35)26(33)23(7)8/h11-13,23-24H,10,14-19H2,1-9H3 1244.0 2 339.1478:[C]([C]=C([C])[C])[C][C]C12[C][C]OC2=C([C][C]=C([C])[C])C([C]([C]=O)C1=O)=O 494.339609952 CNP0285793 C32H46O4 339.1478:[C21H25O4-2H]+ UHFFFAOYSA UFLRPJGNURHISL 5.312507920239335 339.1478_12.2 1 13 901 901_CNP0285793 0.008927539413884897 1.0 InChI=1S/C22H44N2O4/c1-8-9-10-11-12-15-18(24-20(26)28-22(5,6)7)16-13-14-17-23-19(25)27-21(2,3)4/h18H,8-17H2,1-7H3,(H,23,25)(H,24,26) 853.0;796.0;653.0;348.0;796.0;853.0;973.0;348.0;1173.0;808.0;708.0;820.0;405.0;305.0;713.0;908.0;808.0;708.0;753.0;796.0;448.0;405.0;348.0;305.0;348.0;448.0;920.0;796.0;360.0;460.0;348.0;448.0;348.0;348.0;853.0 2 69.0689:[C]([C])[C][C][C];71.0846:[C]([C])[C][C][C];83.0849:[C]([C])[C][C][C][C];85.065:C([C])([C])([C])O[C];85.0997:[C]([C])[C][C][C][C];87.0805:C([C])([C])([C])O[C];101.0591:C([C])([C])([C])O[C][O];111.1176:[C]([C])[C][C][C][C][C][C];115.074:C([C])([C])([C])OC(=[N])[O];117.0708:C([C])([C])([C])OC(=[N])[O];129.0688:C([C])([C])([C])OC(=N[C])[O];142.0772:[C]([C])N=C([O])OC([C])([C])[C];145.1001:[C]([C])N=C([O])OC([C])([C])[C];157.1019:[C]([C])[C]N=C([O])OC([C])([C])[C];159.115:[C]([C])[C]N=C([O])OC([C])([C])[C];173.131:[C]([C][C])[C]N=C([O])OC([C])([C])[C];183.1161:[C]([C][C][C]N=C([O])OC([C])([C])[C])[C];197.1281:[C]([C][C][C]([C])N=C([O])OC([C])([C])[C])[C];199.1466:[C]([C][C][C]([C])N=C([O])OC([C])([C])[C])[C];211.1468:[C]([C][C][C]([C][C])N=C([O])OC([C])([C])[C])[C];227.1269:[C]([C][C][C]N=C([O])OC([C])([C])[C])[C]N=[C][O];229.1564:[C]([C][C][C]N=C([O])OC([C])([C])[C])[C]N=[C][O];253.196:[C]([C])[C][C][C][C][C][C]([C][C][C][C]N=[C][O])N=[C][O];283.2629:[C]([C])[C][C][C][C][C][C]([C][C][C][C])N=C([O])OC([C])([C])[C];284.2684:[C]([C])[C][C][C][C][C][C]([C][C][C][C])N=C([O])OC([C])([C])[C];323.2265:[C]([C])[C][C]([C][C][C][C]N=[C]OC([C])([C])[C])N=C([O])OC([C])([C])[C];324.2274:[C]([C])[C][C]([C][C][C][C]N=[C]OC([C])([C])[C])N=C([O])OC([C])([C])[C];325.2586:[C]([C])[C][C]([C][C][C][C]N=[C]OC([C])([C])[C])N=C([O])OC([C])([C])[C];341.2354:[C]([C])[C][C][C]([C][C][C][C]N=C([O])O[C]([C])[C])N=C([O])OC([C])([C])[C];342.239:[C]([C])[C][C]([C][C][C][C]N=C([O])OC([C])([C])[C])N=C([O])OC([C])([C])[C];343.2696:[C]([C])[C][C]([C][C][C][C]N=C([O])OC([C])([C])[C])N=C([O])OC([C])([C])[C];344.269:[C]([C])[C][C]([C][C][C][C]N=C([O])OC([C])([C])[C])N=C([O])OC([C])([C])[C];362.2802:[C]([C])[C][C][C][C][C][C]([C][C][C][C]N=[C]OC([C])([C])[C])N=[C]OC([C])([C])[C];383.33:[C]([C])[C][C][C][C][C][C]([C][C][C][C]N=[C]OC([C])([C])[C])N=C([O])OC([C])([C])[C];384.3334:[C]([C])[C][C][C][C][C][C]([C][C][C][C]N=[C]OC([C])([C])[C])N=C([O])OC([C])([C])[C] 400.330107888 CNP0031887 C22H44N2O4 69.0689:[C5H10-H]+;71.0846:[C5H11]+;83.0849:[C6H12-H]+;85.065:[C5H8O]+H+;85.0997:[C6H13]+;87.0805:[C5H8O+2H]+H+;101.0591:[C5H10O2-H]+;111.1176:[C8H16-H]+;115.074:[C5H10NO2-H]+;117.0708:[C5H10NO2]+H+;129.0688:[C6H12NO2-H]+;142.0772:[C7H13NO2-H]+;145.1001:[C7H14NO2]+H+;157.1019:[C8H16NO2-H]+;159.115:[C8H16NO2]+H+;173.131:[C9H18NO2]+H+;183.1161:[C10H19NO2-2H]+;197.1281:[C11H21NO2-2H]+;199.1466:[C11H21NO2]+;211.1468:[C12H23NO2-2H]+;227.1269:[C11H20N2O3-H]+;229.1564:[C11H20N2O3]+H+;253.196:[C14H26N2O2-H]+;283.2629:[C17H34NO2-H]+;284.2684:[C17H34NO2]+;323.2265:[C18H33N2O3-2H]+;324.2274:[C18H33N2O3-H]+;325.2586:[C18H33N2O3]+;341.2354:[C18H34N2O4-H]+;342.239:[C18H35N2O4-H]+;343.2696:[C18H35N2O4]+;344.269:[C18H35N2O4]+H+;362.2802:[C22H40N2O2-2H]+;383.33:[C22H42N2O3]+H+;384.3334:[C22H42N2O3+H]+H+ UHFFFAOYSA IRLPWWSRHJOKPQ 652.9002265157129 69.0689_48.6;71.0846_38.0;83.0849_119.9;85.065_59.3;85.0997_60.6;87.0805_30.6;101.0591_53.9;111.1176_44.0;115.074_33.3;117.0708_36.6;129.0688_48.0;142.0772_38.0;145.1001_38.0;157.1019_35.3;159.115_56.6;173.131_30.0;183.1161_27.3;197.1281_26.6;199.1466_41.3;211.1468_38.6;227.1269_73.3;229.1564_44.6;253.196_38.6;283.2629_73.3;284.2684_33.3;323.2265_159.8;324.2274_30.0;325.2586_153.2;341.2354_619.4;342.239_119.9;343.2696_139.9;344.269_43.3;362.2802_179.8;383.33_86.6;384.3334_66.6 35 108 1669 1669_CNP0031887 0.9438116423528282 0.9072661900689792 InChI=1S/C27H44O2/c1-19(2)8-6-17-27(5,29)25-15-14-24-21(9-7-16-26(24,25)4)11-12-22-18-23(28)13-10-20(22)3/h11-12,19,23-25,28-29H,3,6-10,13-18H2,1-2,4-5H3 1044.0;796.0;348.0;1044.0;1044.0;1144.0;696.0;348.0;696.0;1072.0;972.0;1044.0;1044.0;796.0;1144.0;708.0;1160.0;808.0;908.0;612.0;708.0;1072.0;972.0;1044.0;1044.0;1156.0;1160.0;712.0;960.0;1060.0;1256.0;1056.0;796.0;696.0;1156.0;1056.0;1492.0;796.0;696.0;1060.0;1044.0;796.0;696.0;696.0;1244.0;1044.0;1492.0;1156.0;1156.0;796.0;708.0;1144.0;908.0;708.0;796.0;348.0;348.0;360.0;460.0 2 67.0532:[C]([C][C])[C]=[C];69.0689:[C]([C][C])[C][C];71.0846:[C]([C])[C]([C])[C];79.0541:C(=[C])([C])C(=[C])[C];81.0696:[C]1[C][C][C]([C])[C]1;83.0849:[C]1[C][C][C]([C])[C]1;85.065:[C]([C][C]=[C])[C][O];85.0997:[C]([C][C])[C]([C])[C];87.0805:[C][C][C][C]([C])[O];91.0538:[C]1[C]C(=[C])[C][C][C]1;93.0694:[C]1[C]C(=[C])[C][C][C]1;95.0489:[C](=[C])C(=[C])[C][C][O];95.0852:[C]1[C][C]C([C])([C])[C]1;97.0641:[C]([C][C]=[C])[C]([C])[O];97.1015:[C]1[C][C]C([C])([C])[C]1;105.0698:[C]1[C]C(=[C])C(=[C])[C][C]1;107.0494:[C]1[C][C]C(=[C])[C][C]1[O];107.0854:[C]1[C]C(=[C])C(=[C])[C][C]1;109.1001:[C]([C][C][C][C])[C]([C])[C];111.0801:[C]1[C]C(=[C])[C][C][C]1[O];111.1176:[C]([C][C][C][C])[C]([C])[C];117.0708:[C]([C])=C1[C][C][C][C]C1=[C];119.0854:[C]([C])=C1[C][C][C][C]C1=[C];121.1012:[C]1[C][C][C]([C])[C]([C])C1=[C];123.1159:[C][C][C]C1([C])[C][C][C][C]1;129.0688:[C]([C]=[C])=C1[C][C][C][C]C1=[C];133.1006:[C]1[C][C]C2([C])[C]([C][C][C]2)[C]1;135.0789:[C]([C])=C1[C][C]([C][C]C1=[C])[O];135.1168:[C]1[C][C]C2([C])[C]([C][C][C]2)[C]1;137.1328:[C]1[C][C]C2([C])[C]([C][C][C]2)[C]1;142.0772:[C]([C]=[C][C])=C1[C][C][C][C]C1=[C];145.1001:[C]([C]=[C][C])=C1[C][C][C][C]C1=[C];147.1157:[C]1[C][C]C2([C])[C]([C][C][C]2)C1=[C];149.1313:[C]1[C][C]C2([C])[C]([C][C][C]2)C1=[C];157.1019:[C]([C])[C]=[C][C]=C1[C][C][C][C]C1=[C];159.115:[C]([C])[C]=[C][C]=C1[C][C][C][C]C1=[C];160.0881:[C]([C]=[C][C])=C1[C][C]([C][C]C1=[C])[O];161.0957:[C]([C]=[C][C])=C1[C][C]([C][C]C1=[C])[O];163.1116:[C]([C]=[C][C])=C1[C][C]([C][C]C1=[C])[O];163.1487:[C]1[C][C]C2([C])[C]([C][C][C]2)C1=[C][C];173.131:[C]1[C][C]C2([C])[C]([C][C][C]2)C1=[C][C]=[C];175.1108:[C]([C])[C]=[C][C]=C1[C][C]([C][C]C1=[C])[O];176.1155:[C]([C])[C]=[C][C]=C1[C][C]([C][C]C1=[C])[O];177.127:[C]([C])[C]=[C][C]=C1[C][C]([C][C]C1=[C])[O];197.1281:[C]1[C][C]C2([C])[C]([C][C][C]2)C1=[C][C]=[C][C]=[C];199.1466:[C]1[C][C]C2([C])[C]([C][C][C]2)C1=[C][C]=[C][C]=[C];201.1258:[C]([C]=[C][C][C]([C])[C])=C1[C][C]([C][C]C1=[C])[O];205.197:[C]([C][C][C]([C])[C]1[C][C][C]C1([C])[C])[C]([C])[C];211.1468:[C]1[C][C][C]([C])[C]C1=[C][C]=C2[C][C][C][C]C2=[C];229.1564:[C]1[C][C][C]([C])[C]C1=[C][C]=C2[C][C]([C][C]C2=[C])[O];253.196:[C]1[C][C]C2([C])[C]([C][C][C]2)C1=[C][C]=C3[C][C][C][C]C3=[C];305.2346:[C]1[C][C]C2([C])[C]([C][C][C]2C([C])([C][C])[O])C1=[C][C]=[C][C][C]([C])[O];323.2265:[C]1[C][C]C2([C])[C]([C][C][C]2C([C])([C][C])[O])C1=[C][C]=C3[C][C][C][C]C3=[C];325.2586:[C]1[C][C]C2([C])[C]([C][C][C]2C([C])([C][C])[O])C1=[C][C]=C3[C][C][C][C]C3=[C];341.2354:[C][C][C]C([C])([C]1[C][C][C]2C([C][C][C][C]21)=[C][C]=C3[C][C]([C][C]C3=[C])[O])[O];343.2696:[C]1[C][C]C2([C])[C]([C][C][C]2C([C])([C][C])[O])C1=[C][C]=C3[C][C]([C][C]C3=[C])[O];344.269:[C]1[C][C]C2([C])[C]([C][C][C]2C([C])([C][C])[O])C1=[C][C]=C3[C][C]([C][C]C3=[C])[O];383.33:[C]([C][C]C([C])([C]1[C][C][C]2C([C][C][C]C21[C])=[C][C]=C3[C][C][C][C]C3=[C])[O])[C]([C])[C];384.3334:[C]([C][C]C([C])([C]1[C][C][C]2C([C][C][C]C21[C])=[C][C]=C3[C][C][C][C]C3=[C])[O])[C]([C])[C] 400.334130648 CNP0120606 C27H44O2 67.0532:[C5H7]+;69.0689:[C5H10-H]+;71.0846:[C5H11]+;79.0541:[C6H7]+;81.0696:[C6H9]+;83.0849:[C6H9+H]+H+;85.065:[C5H8O]+H+;85.0997:[C6H13]+;87.0805:[C5H10O]+H+;91.0538:[C7H8-H]+;93.0694:[C7H8]+H+;95.0489:[C6H7O]+;95.0852:[C7H11]+;97.0641:[C6H10O-H]+;97.1015:[C7H11+H]+H+;105.0698:[C8H9]+;107.0494:[C7H9O-2H]+;107.0854:[C8H9+H]+H+;109.1001:[C8H15-2H]+;111.0801:[C7H10O]+H+;111.1176:[C8H15]+;117.0708:[C9H10-H]+;119.0854:[C9H10]+H+;121.1012:[C9H13]+;123.1159:[C9H15]+;129.0688:[C10H10-H]+;133.1006:[C10H15-2H]+;135.0789:[C9H12O-H]+;135.1168:[C10H15]+;137.1328:[C10H15+H]+H+;142.0772:[C11H12-2H]+;145.1001:[C11H12]+H+;147.1157:[C11H16-H]+;149.1313:[C11H16]+H+;157.1019:[C12H14-H]+;159.115:[C12H14]+H+;160.0881:[C11H13O-H]+;161.0957:[C11H14O-H]+;163.1116:[C11H14O]+H+;163.1487:[C12H17+H]+H+;173.131:[C13H17]+;175.1108:[C12H16O-H]+;176.1155:[C12H16O]+;177.127:[C12H16O]+H+;197.1281:[C15H19-2H]+;199.1466:[C15H19]+;201.1258:[C14H18O-H]+;205.197:[C15H26-H]+;211.1468:[C16H20-H]+;229.1564:[C16H22O-H]+;253.196:[C19H25]+;305.2346:[C20H31O2+H]+H+;323.2265:[C23H33O-2H]+;325.2586:[C23H33O]+;341.2354:[C23H34O2-H]+;343.2696:[C23H35O2]+;344.269:[C23H35O2]+H+;383.33:[C27H42O]+H+;384.3334:[C27H42O+H]+H+ UHFFFAOYSA IQEQEOBGZMEDBQ 592.3543010060844 67.0532_61.9;69.0689_48.6;71.0846_38.0;79.0541_38.0;81.0696_219.8;83.0849_119.9;85.065_59.3;85.0997_60.6;87.0805_30.6;91.0538_106.6;93.0694_93.2;95.0489_30.0;95.0852_353.0;97.0641_73.3;97.1015_47.3;105.0698_93.2;107.0494_55.9;107.0854_199.8;109.1001_113.2;111.0801_32.0;111.1176_44.0;117.0708_36.6;119.0854_79.9;121.1012_99.9;123.1159_38.6;129.0688_48.0;133.1006_79.9;135.0789_36.6;135.1168_73.3;137.1328_28.6;142.0772_38.0;145.1001_38.0;147.1157_93.2;149.1313_45.3;157.1019_35.3;159.115_56.6;160.0881_38.0;161.0957_66.6;163.1116_38.6;163.1487_29.3;173.131_30.0;175.1108_99.9;176.1155_38.0;177.127_38.0;197.1281_26.6;199.1466_41.3;201.1258_28.0;205.197_46.0;211.1468_38.6;229.1564_44.6;253.196_38.6;305.2346_26.6;323.2265_159.8;325.2586_153.2;341.2354_619.4;343.2696_139.9;344.269_43.3;383.33_86.6;384.3334_66.6 59 108 1669 1669_CNP0120606 0.9749713569188949 0.8979154407683445 InChI=1S/C27H44O2/c1-18(2)8-6-9-19(3)24-13-14-25-21(10-7-15-27(24,25)5)11-12-22-16-23(28)17-26(29)20(22)4/h11-12,18-19,23-26,28-29H,4,6-10,13-17H2,1-3,5H3 1044.0;796.0;348.0;1244.0;1044.0;1044.0;1144.0;348.0;1492.0;1244.0;1044.0;1044.0;1056.0;796.0;696.0;1244.0;1072.0;1044.0;1044.0;1144.0;1044.0;796.0;696.0;1244.0;1044.0;1044.0;612.0;1160.0;972.0;960.0;1044.0;1156.0;1492.0;796.0;696.0;1160.0;1056.0;1056.0;1256.0;960.0;1044.0;1056.0;1156.0;1256.0;1244.0;1044.0;1492.0;696.0;1244.0;1044.0;1244.0;1144.0;908.0;708.0;796.0;348.0;348.0;360.0;460.0 2 67.0532:[C]([C][C])[C]=[C];69.0689:[C]([C][C])[C][C];71.0846:[C]([C])[C]([C])[C];79.0541:[C]1[C][C][C]([C])[C]1;81.0696:[C]1[C][C][C]([C])[C]1;83.0849:[C]([C])[C]([C])[C][C];85.065:[C](=[C])[C][C]([C])[O];85.0997:[C]([C][C])[C]([C])[C];91.0538:[C]([C][C])[C]=[C][C]=[C];93.0694:[C]1[C][C]C([C])([C])[C]1;95.0489:C(=[C])([C]=[C])[C]([C])[O];95.0852:[C]1[C][C]C([C])([C])[C]1;97.0641:[C](=[C])[C]([C][C][C])[O];97.1015:[C]([C][C][C][C])[C][C];101.0591:[C](=[C])[C]([C][C][O])[O];105.0698:[C]1[C][C][C]([C])[C]C1=[C];107.0494:C1(=[C])[C][C][C][C][C]1[O];107.0854:[C]1[C][C][C]([C])[C]C1=[C];109.1001:[C]1[C][C]([C][C])[C]([C])[C]1;111.0801:C(=[C])(C(=[C])[C])[C]([C])[O];111.1176:[C]([C][C][C]([C])[C])[C][C];113.0598:[C](=[C])[C]([C][C]([C])[O])[O];115.074:[C](=[C])[C]([C][C]([C])[O])[O];119.0854:[C]1[C][C][C]([C])[C]([C])C1=[C];121.1012:[C]1[C][C][C]([C])[C]([C])C1=[C];123.1159:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;127.0758:C1(=[C])[C][C][C]([C][C]1[O])[O];133.1006:[C]1[C][C]C2([C])[C][C][C][C]2[C]1;135.0789:[C]([C])=C1[C][C][C][C](C1=[C])[O];135.1168:[C]1[C][C]C2([C])[C][C][C][C]2[C]1;137.1328:[C]([C])[C]([C])[C]1[C][C][C][C]1[C];145.0637:[C]([C]=[C])=C1[C][C][C][C](C1=[C])[O];145.1001:[C]1[C][C][C]([C])[C]C1=[C][C]=[C][C];147.1157:[C]1[C][C]C2([C])[C][C][C][C]2C1=[C];149.1313:[C]1[C][C]C2([C])[C][C][C][C]2C1=[C];159.115:[C]1[C][C]C2([C])[C][C][C][C]2C1=[C][C];160.0881:[C]([C]=[C][C])=C1[C][C][C][C](C1=[C])[O];161.0957:[C]([C]=[C][C])=C1[C][C][C][C](C1=[C])[O];163.1116:[C]([C]=[C][C])=C1[C][C][C][C](C1=[C])[O];163.1487:[C]1[C][C]C2([C])[C]([C][C][C]2[C]1)[C][C];173.131:[C]1[C][C]C2([C])[C][C][C][C]2C1=[C][C]=[C];175.1108:[C]([C])[C]=[C][C]=C1[C][C][C][C](C1=[C])[O];176.1155:[C]([C])[C]=[C][C]=C1[C][C][C][C](C1=[C])[O];177.127:[C]([C])[C]=[C][C]=C1[C][C][C][C](C1=[C])[O];197.1281:[C]1[C][C]C2([C])[C][C][C][C]2C1=[C][C]=[C][C]=[C];199.1466:[C]1[C][C]C2([C])[C][C][C][C]2C1=[C][C]=[C][C]=[C];201.1258:[C]1[C][C][C]([C])[C]C1=[C][C]=[C]C(=[C])[C]([C])[O];205.197:[C]([C])[C]([C])[C]1[C][C][C]2C([C][C][C]C12[C])=[C];211.1468:[C]1[C][C]C2([C])[C][C][C][C]2C1=[C][C]=C([C])[C]=[C];229.1564:[C]1[C][C]C2([C])[C][C][C][C]2C1=[C][C]=[C]C(=[C])[C][O];253.196:[C]([C])[C]([C])[C]1[C][C][C]2C([C][C][C]C12[C])=[C][C]=[C][C]=[C];305.2346:[C]1[C][C]C2([C])[C]([C][C][C]2C1=[C][C]=[C][C][C]([C][C][O])[O])[C]([C])[C];323.2265:[C]([C])[C]([C])[C]1[C][C][C]2C([C][C][C]C12[C])=[C][C]=C3[C][C][C][C](C3=[C])[O];325.2586:[C]([C])[C]([C])[C]1[C][C][C]2C([C][C][C]C12[C])=[C][C]=C3[C][C][C][C](C3=[C])[O];341.2354:[C][C][C][C][C]1[C][C][C]2C([C][C][C]C12[C])=[C][C]=C3[C][C]([C][C](C3=[C])[O])[O];343.2696:[C]([C])[C]([C])[C]1[C][C][C]2C([C][C][C]C12[C])=[C][C]=C3[C][C]([C][C](C3=[C])[O])[O];344.269:[C]([C])[C]([C])[C]1[C][C][C]2C([C][C][C]C12[C])=[C][C]=C3[C][C]([C][C](C3=[C])[O])[O];383.33:[C]([C][C][C]([C])[C]1[C][C][C]2C([C][C][C]C12[C])=[C][C]=C3[C][C][C][C](C3=[C])[O])[C]([C])[C];384.3334:[C]([C][C][C]([C])[C]1[C][C][C]2C([C][C][C]C12[C])=[C][C]=C3[C][C][C][C](C3=[C])[O])[C]([C])[C] 400.334130648 CNP0305980 C27H44O2 67.0532:[C5H7]+;69.0689:[C5H10-H]+;71.0846:[C5H11]+;79.0541:[C6H9-2H]+;81.0696:[C6H9]+;83.0849:[C6H11]+;85.065:[C5H7O+H]+H+;85.0997:[C6H13]+;91.0538:[C7H8-H]+;93.0694:[C7H11-2H]+;95.0489:[C6H7O]+;95.0852:[C7H11]+;97.0641:[C6H8O]+H+;97.1015:[C7H14-H]+;101.0591:[C5H8O2]+H+;105.0698:[C8H11-2H]+;107.0494:[C7H8O-H]+;107.0854:[C8H11]+;109.1001:[C8H13]+;111.0801:[C7H9O+H]+H+;111.1176:[C8H15]+;113.0598:[C6H10O2-H]+;115.074:[C6H10O2]+H+;119.0854:[C9H13-2H]+;121.1012:[C9H13]+;123.1159:[C9H15]+;127.0758:[C7H10O2]+H+;133.1006:[C10H15-2H]+;135.0789:[C9H10O]+H+;135.1168:[C10H15]+;137.1328:[C10H17]+;145.0637:[C10H10O-H]+;145.1001:[C11H14-H]+;147.1157:[C11H16-H]+;149.1313:[C11H16]+H+;159.115:[C12H17-2H]+;160.0881:[C11H12O]+;161.0957:[C11H12O]+H+;163.1116:[C11H12O+2H]+H+;163.1487:[C12H19]+;173.131:[C13H17]+;175.1108:[C12H14O]+H+;176.1155:[C12H14O+H]+H+;177.127:[C12H14O+2H]+H+;197.1281:[C15H19-2H]+;199.1466:[C15H19]+;201.1258:[C14H18O-H]+;205.197:[C15H24]+H+;211.1468:[C16H21-2H]+;229.1564:[C16H21O]+;253.196:[C19H27-2H]+;305.2346:[C20H31O2+H]+H+;323.2265:[C23H33O-2H]+;325.2586:[C23H33O]+;341.2354:[C23H34O2-H]+;343.2696:[C23H35O2]+;344.269:[C23H35O2]+H+;383.33:[C27H42O]+H+;384.3334:[C27H42O+H]+H+ UHFFFAOYSA OFHCOWSQAMBJIW 586.2491946696083 67.0532_61.9;69.0689_48.6;71.0846_38.0;79.0541_38.0;81.0696_219.8;83.0849_119.9;85.065_59.3;85.0997_60.6;91.0538_106.6;93.0694_93.2;95.0489_30.0;95.0852_353.0;97.0641_73.3;97.1015_47.3;101.0591_53.9;105.0698_93.2;107.0494_55.9;107.0854_199.8;109.1001_113.2;111.0801_32.0;111.1176_44.0;113.0598_226.4;115.074_33.3;119.0854_79.9;121.1012_99.9;123.1159_38.6;127.0758_73.3;133.1006_79.9;135.0789_36.6;135.1168_73.3;137.1328_28.6;145.0637_33.3;145.1001_38.0;147.1157_93.2;149.1313_45.3;159.115_56.6;160.0881_38.0;161.0957_66.6;163.1116_38.6;163.1487_29.3;173.131_30.0;175.1108_99.9;176.1155_38.0;177.127_38.0;197.1281_26.6;199.1466_41.3;201.1258_28.0;205.197_46.0;211.1468_38.6;229.1564_44.6;253.196_38.6;305.2346_26.6;323.2265_159.8;325.2586_153.2;341.2354_619.4;343.2696_139.9;344.269_43.3;383.33_86.6;384.3334_66.6 59 108 1669 1669_CNP0305980 0.9745182205318778 0.8734159762221996 InChI=1S/C27H44O2/c1-17(2)7-6-8-18(3)21-9-10-22-20-16-25(29)24-15-19(28)11-13-27(24,5)23(20)12-14-26(21,22)4/h16-19,21-24,28H,6-15H2,1-5H3 1244.0;796.0;348.0;1244.0;1044.0;1044.0;1392.0;348.0;1492.0;1156.0;1244.0;1044.0;1044.0;796.0;1492.0;1392.0;1244.0;1044.0;796.0;1044.0;1392.0;1492.0;1244.0;1044.0;1144.0;1408.0;1320.0;1244.0;1044.0;1244.0;1044.0;1144.0;1056.0;1056.0;1256.0;1244.0;1244.0;1044.0;1044.0;1144.0;1244.0;1144.0;1044.0;1392.0;908.0;708.0;796.0;348.0;348.0;1492.0;1056.0;360.0;460.0 2 67.0532:[C]([C])[C]([C])[C];69.0689:[C]([C][C])[C][C];71.0846:[C]([C])[C]([C])[C];79.0541:[C]1[C][C][C]([C])[C]1;81.0696:[C]1[C][C][C]([C])[C]1;83.0849:[C]([C])[C]([C])[C][C];85.065:[C]([C][C][O])[C][C];85.0997:[C]([C][C])[C]([C])[C];87.0805:[C]([C][C][O])[C][C];93.0694:[C]1[C][C][C][C][C]1[C];95.0489:[C]1[C][C]([C][C][C]1)[O];95.0852:[C]1[C][C]C([C])([C])[C]1;97.0641:[C]1[C][C]([C][C][C]1)[O];97.1015:[C]([C][C][C][C])[C][C];101.0591:[C]([C])([C][C][C]=O)[O];107.0494:[C]1=[C]C([C][C]([C])[C]1)=O;107.0854:[C]1[C][C]([C][C])[C]([C])[C]1;109.1001:[C]1[C][C]([C][C])[C]([C])[C]1;111.0801:[C]1[C][C]([C][C][C]1[C])[O];111.1176:[C]([C][C][C]([C])[C])[C][C];113.0598:[C][C][C]([C][C][C]=O)[O];115.074:[C][C][C]([C][C][C]=O)[O];121.1012:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;123.1159:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;127.0758:[C]1[C][C]([C][C]([C]=O)[C]1)[O];133.1006:[C]1[C][C]C2([C])[C][C][C][C][C]12;135.0789:[C]1[C][C][C][C](C([C])=O)[C]1[C];135.1168:[C]([C])[C]([C])[C]1[C][C][C][C]1[C];137.1328:[C]([C])[C]([C])[C]1[C][C][C][C]1[C];145.1001:[C]1[C][C]C2([C])[C][C][C]C(=[C])[C]12;147.1157:[C]1[C][C]C2([C])[C][C][C]C(=[C])[C]12;149.1313:[C]1[C][C]C2([C])[C][C][C]C(=[C])[C]12;160.0881:[C]1[C][C][C][C]2C([C]=[C][C]C12[C])=O;161.0957:[C]1[C][C][C][C]2C([C]=[C][C]C12[C])=O;163.1116:[C]1[C][C][C][C]2C([C]=[C][C]C12[C])=O;163.1487:[C]([C])[C]([C])[C]1[C][C][C]C1([C])[C][C];173.131:[C]1[C][C]([C][C])C2([C])[C][C][C]C(=[C])[C]12;175.1108:[C]1[C][C]C2([C])[C][C][C]C(=[C][C]=O)[C]12;176.1155:[C]1[C][C]C2([C])[C][C][C]C(=[C][C]=O)[C]12;177.127:[C]1[C][C]C2([C])[C][C][C]C(=[C][C]=O)[C]12;201.1258:[C]1[C][C]([C][C])C2([C])[C][C][C]C(=[C][C]=O)[C]12;205.197:[C]([C])[C]([C])[C]1[C][C][C]2C(=[C])[C][C][C]C12[C];229.1564:[C]1[C][C]C2([C])[C][C][C]3C(=[C]C([C]C3([C])[C])=O)[C]12;305.2346:[C]([C][C][C]([C])[C]1[C][C][C]([C]=[C]C([C][C][C][O])=O)[C]1[C])[C]([C])[C];323.2265:[C]([C])[C]([C])[C]1[C][C][C]2C3=[C]C([C]4[C][C][C][C]C4([C])[C]3[C][C]C12[C])=O;325.2586:[C]([C])[C]([C])[C]1[C][C][C]2C3=[C]C([C]4[C][C][C][C]C4([C])[C]3[C][C]C12[C])=O;341.2354:[C][C][C][C][C]1[C][C][C]2C3=[C]C([C]4[C][C]([C][C]C4([C])[C]3[C][C]C12[C])[O])=O;343.2696:[C]([C])[C]([C])[C]1[C][C][C]2C3=[C]C([C]4[C][C]([C][C]C4([C])[C]3[C][C]C12[C])[O])=O;344.269:[C]([C])[C]([C])[C]1[C][C][C]2C3=[C]C([C]4[C][C]([C][C]C4([C])[C]3[C][C]C12[C])[O])=O;349.3481:[C]([C][C][C]([C])[C]([C])C([C])([C][C][C]C1([C])[C][C][C]([C][C]1)[O])[C][C])[C]([C])[C];355.3214:[C]([C][C][C]([C])[C]1[C][C][C]2C(=[C])[C]([C][C]C12[C])C3([C])[C][C][C][C][C]3)[C]([C])[C];383.33:[C]([C][C][C]([C])[C]1[C][C][C]2C3=[C]C([C]4[C][C][C][C]C4([C])[C]3[C][C]C12[C])=O)[C]([C])[C];384.3334:[C]([C][C][C]([C])[C]1[C][C][C]2C3=[C]C([C]4[C][C][C][C]C4([C])[C]3[C][C]C12[C])=O)[C]([C])[C] 400.334130648 CNP0169625 C27H44O2 67.0532:[C5H9-2H]+;69.0689:[C5H10-H]+;71.0846:[C5H11]+;79.0541:[C6H9-2H]+;81.0696:[C6H9]+;83.0849:[C6H11]+;85.065:[C5H9O]+;85.0997:[C6H13]+;87.0805:[C5H9O+H]+H+;93.0694:[C7H10-H]+;95.0489:[C6H9O-2H]+;95.0852:[C7H11]+;97.0641:[C6H9O]+;97.1015:[C7H14-H]+;101.0591:[C5H7O2+H]+H+;107.0494:[C7H6O]+H+;107.0854:[C8H13-2H]+;109.1001:[C8H13]+;111.0801:[C7H12O-H]+;111.1176:[C8H15]+;113.0598:[C6H9O2]+;115.074:[C6H9O2+H]+H+;121.1012:[C9H15-2H]+;123.1159:[C9H15]+;127.0758:[C7H9O2+H]+H+;133.1006:[C10H14-H]+;135.0789:[C9H11O]+;135.1168:[C10H17-2H]+;137.1328:[C10H17]+;145.1001:[C11H15-2H]+;147.1157:[C11H15]+;149.1313:[C11H15+H]+H+;160.0881:[C11H12O]+;161.0957:[C11H12O]+H+;163.1116:[C11H12O+2H]+H+;163.1487:[C12H21-2H]+;173.131:[C13H19-2H]+;175.1108:[C12H15O]+;176.1155:[C12H15O]+H+;177.127:[C12H15O+H]+H+;201.1258:[C14H19O-2H]+;205.197:[C15H23+H]+H+;229.1564:[C16H21O]+;305.2346:[C20H32O2]+H+;323.2265:[C23H33O-2H]+;325.2586:[C23H33O]+;341.2354:[C23H34O2-H]+;343.2696:[C23H35O2]+;344.269:[C23H35O2]+H+;349.3481:[C24H43O+H]+H+;355.3214:[C26H42]+H+;383.33:[C27H42O]+H+;384.3334:[C27H42O+H]+H+ UHFFFAOYSA AVFLDWQHIWZEHL 570.2534887179166 67.0532_61.9;69.0689_48.6;71.0846_38.0;79.0541_38.0;81.0696_219.8;83.0849_119.9;85.065_59.3;85.0997_60.6;87.0805_30.6;93.0694_93.2;95.0489_30.0;95.0852_353.0;97.0641_73.3;97.1015_47.3;101.0591_53.9;107.0494_55.9;107.0854_199.8;109.1001_113.2;111.0801_32.0;111.1176_44.0;113.0598_226.4;115.074_33.3;121.1012_99.9;123.1159_38.6;127.0758_73.3;133.1006_79.9;135.0789_36.6;135.1168_73.3;137.1328_28.6;145.1001_38.0;147.1157_93.2;149.1313_45.3;160.0881_38.0;161.0957_66.6;163.1116_38.6;163.1487_29.3;173.131_30.0;175.1108_99.9;176.1155_38.0;177.127_38.0;201.1258_28.0;205.197_46.0;229.1564_44.6;305.2346_26.6;323.2265_159.8;325.2586_153.2;341.2354_619.4;343.2696_139.9;344.269_43.3;349.3481_51.3;355.3214_44.6;383.33_86.6;384.3334_66.6 53 108 1669 1669_CNP0169625 0.9982164384633601 0.8659219594182204 InChI=1S/C27H44O2/c1-17(2)7-6-8-18(3)23-16-24(29)25-21-10-9-19-15-20(28)11-13-26(19,4)22(21)12-14-27(23,25)5/h17-20,22-23,28H,6-16H2,1-5H3 1244.0;796.0;348.0;1244.0;1044.0;1044.0;348.0;1144.0;1156.0;1244.0;1056.0;1044.0;796.0;1856.0;1408.0;1156.0;1056.0;796.0;1044.0;1856.0;1156.0;1056.0;1856.0;1408.0;1656.0;1756.0;1244.0;1520.0;1320.0;1420.0;1520.0;1144.0;1044.0;1144.0;1420.0;1492.0;1044.0;1044.0;1144.0;1244.0;1592.0;1044.0;1392.0;908.0;708.0;796.0;348.0;348.0;1392.0;1056.0;360.0;460.0 2 67.0532:[C]([C])[C]([C])[C];69.0689:[C]([C][C])[C][C];71.0846:[C]([C])[C]([C])[C];81.0696:[C]([C])[C]([C])[C][C];83.0849:[C]([C])[C]([C])[C][C];85.065:[C]([C])[C][C]([C])[O];85.0997:[C]([C][C])[C]([C])[C];87.0805:[C]([C])[C][C]([C])[O];93.0694:[C]1[C][C][C][C][C]1[C];95.0489:[C]([C])([C])[C][C][C]=O;95.0852:[C]1[C][C][C][C][C]1[C];97.0641:[C]([C])([C])[C][C][C]=O;97.1015:[C]([C][C][C][C])[C][C];105.0698:[C]1[C][C]C([C])([C])[C][C]1;107.0494:[C]1[C]C([C]C1([C])[C])=O;107.0854:[C]1[C][C][C][C]([C])[C]1[C];109.1001:[C]1[C][C][C][C]([C])[C]1[C];111.0801:[C]1[C][C]([C][C][C]1[C])[O];111.1176:[C]([C][C][C]([C])[C])[C][C];119.0854:[C]1[C][C]([C])C([C])([C])[C][C]1;121.1012:[C][C][C]1[C][C][C][C][C]1[C];123.1159:[C][C][C]1[C][C][C][C][C]1[C];133.1006:[C]1[C][C]C([C])([C])[C]([C][C])[C]1;135.0789:[C]([C])([C])[C]1[C]C([C][C]1[C])=O;135.1168:[C]1[C][C]C([C])([C])[C]([C][C])[C]1;137.1328:[C]1[C][C]C([C])([C])[C]([C][C])[C]1;145.0637:[C]1[C][C][C]=C2C([C][C]C12[C])=O;145.1001:[C]1[C][C]2[C][C][C][C]C2([C])[C][C]1;147.1157:[C]1[C][C]2[C][C][C][C]C2([C])[C][C]1;149.1313:[C]1[C][C]2[C][C][C][C]C2([C])[C][C]1;159.115:[C]1[C][C]2[C][C][C][C]C2([C])[C]([C])[C]1;160.0881:[C]1[C][C]C([C])=C2C([C][C]C12[C])=O;161.0957:[C]1[C][C]C([C])=C2C([C][C]C12[C])=O;163.1116:[C]1[C][C]C([C])=C2C([C][C]C12[C])=O;163.1487:[C]1[C][C]2[C][C][C][C]C2([C])[C]([C])[C]1;173.131:[C]1[C][C]C([C])([C])[C]2[C][C][C]([C])[C]=C12;175.1108:[C]1[C][C][C]=C2C([C][C]([C][C])C12[C])=O;176.1155:[C]1[C][C][C]=C2C([C][C]([C][C])C12[C])=O;177.127:[C]1[C][C][C]=C2C([C][C]([C][C])C12[C])=O;201.1258:[C]([C])[C]([C])[C]1[C]C(C2=[C][C][C][C]C12[C])=O;205.197:[C]1[C][C]([C])C([C])([C][C])[C]2[C][C][C]([C])[C]=C12;229.1564:[C]1[C][C]C([C])([C])[C]2[C][C]C3([C])[C][C]C(C3=C12)=O;305.2346:[C]([C][C][C]([C])[C]1[C]C(C(=[C][C][C][C][C][C][O])[C]1[C])=O)[C]([C])[C];323.2265:[C]([C])[C]([C])[C]1[C]C(C2=C3[C][C][C]4[C][C][C][C]C4([C])[C]3[C][C]C12[C])=O;325.2586:[C]([C])[C]([C])[C]1[C]C(C2=C3[C][C][C]4[C][C][C][C]C4([C])[C]3[C][C]C12[C])=O;341.2354:[C][C][C][C][C]1[C]C(C2=C3[C][C][C]4[C][C]([C][C]C4([C])[C]3[C][C]C12[C])[O])=O;343.2696:[C]([C])[C]([C])[C]1[C]C(C2=C3[C][C][C]4[C][C]([C][C]C4([C])[C]3[C][C]C12[C])[O])=O;344.269:[C]([C])[C]([C])[C]1[C]C(C2=C3[C][C][C]4[C][C]([C][C]C4([C])[C]3[C][C]C12[C])[O])=O;349.3481:[C]([C][C][C]([C])[C]([C])[C]([C])[C][C][C]C1([C])[C][C][C]([C][C]1[C][C])[O])[C]([C])[C];355.3214:[C]([C][C][C]([C])[C]([C])C1([C])[C][C][C]2C([C][C][C]3[C][C][C][C]C32[C])=[C]1)[C]([C])[C];383.33:[C]([C][C][C]([C])[C]1[C]C(C2=C3[C][C][C]4[C][C][C][C]C4([C])[C]3[C][C]C12[C])=O)[C]([C])[C];384.3334:[C]([C][C][C]([C])[C]1[C]C(C2=C3[C][C][C]4[C][C][C][C]C4([C])[C]3[C][C]C12[C])=O)[C]([C])[C] 400.334130648 CNP0384946 C27H44O2 67.0532:[C5H9-2H]+;69.0689:[C5H10-H]+;71.0846:[C5H11]+;81.0696:[C6H11-2H]+;83.0849:[C6H11]+;85.065:[C5H9O]+;85.0997:[C6H13]+;87.0805:[C5H9O+H]+H+;93.0694:[C7H10-H]+;95.0489:[C6H9O-2H]+;95.0852:[C7H10]+H+;97.0641:[C6H9O]+;97.1015:[C7H14-H]+;105.0698:[C8H11-2H]+;107.0494:[C7H8O-H]+;107.0854:[C8H12-H]+;109.1001:[C8H12]+H+;111.0801:[C7H12O-H]+;111.1176:[C8H15]+;119.0854:[C9H13-2H]+;121.1012:[C9H14-H]+;123.1159:[C9H14]+H+;133.1006:[C10H15-2H]+;135.0789:[C9H12O-H]+;135.1168:[C10H15]+;137.1328:[C10H15+H]+H+;145.0637:[C10H11O-2H]+;145.1001:[C11H15-2H]+;147.1157:[C11H15]+;149.1313:[C11H15+H]+H+;159.115:[C12H17-2H]+;160.0881:[C11H13O-H]+;161.0957:[C11H13O]+;163.1116:[C11H13O+H]+H+;163.1487:[C12H17+H]+H+;173.131:[C13H18-H]+;175.1108:[C12H15O]+;176.1155:[C12H15O]+H+;177.127:[C12H15O+H]+H+;201.1258:[C14H19O-2H]+;205.197:[C15H22+2H]+H+;229.1564:[C16H21O]+;305.2346:[C20H32O2]+H+;323.2265:[C23H33O-2H]+;325.2586:[C23H33O]+;341.2354:[C23H34O2-H]+;343.2696:[C23H35O2]+;344.269:[C23H35O2]+H+;349.3481:[C24H44O]+H+;355.3214:[C26H42]+H+;383.33:[C27H42O]+H+;384.3334:[C27H42O+H]+H+ UHFFFAOYSA LINVVMHRTUSXHL 565.3606434490861 67.0532_61.9;69.0689_48.6;71.0846_38.0;81.0696_219.8;83.0849_119.9;85.065_59.3;85.0997_60.6;87.0805_30.6;93.0694_93.2;95.0489_30.0;95.0852_353.0;97.0641_73.3;97.1015_47.3;105.0698_93.2;107.0494_55.9;107.0854_199.8;109.1001_113.2;111.0801_32.0;111.1176_44.0;119.0854_79.9;121.1012_99.9;123.1159_38.6;133.1006_79.9;135.0789_36.6;135.1168_73.3;137.1328_28.6;145.0637_33.3;145.1001_38.0;147.1157_93.2;149.1313_45.3;159.115_56.6;160.0881_38.0;161.0957_66.6;163.1116_38.6;163.1487_29.3;173.131_30.0;175.1108_99.9;176.1155_38.0;177.127_38.0;201.1258_28.0;205.197_46.0;229.1564_44.6;305.2346_26.6;323.2265_159.8;325.2586_153.2;341.2354_619.4;343.2696_139.9;344.269_43.3;349.3481_51.3;355.3214_44.6;383.33_86.6;384.3334_66.6 52 108 1669 1669_CNP0384946 0.9827158891379396 0.8605182085790125 InChI=1S/C27H44O2/c1-17(2)7-6-8-18(3)21-9-10-22-20-16-25(29)24-15-19(28)11-13-27(24,5)23(20)12-14-26(21,22)4/h10,17-19,21,24-25,28-29H,6-9,11-16H2,1-5H3 1244.0;796.0;348.0;1044.0;1144.0;1044.0;1392.0;348.0;1492.0;1244.0;1044.0;1244.0;1144.0;1044.0;796.0;1392.0;1244.0;1492.0;1044.0;1144.0;796.0;1044.0;1656.0;1392.0;1244.0;1044.0;1144.0;1044.0;1244.0;1144.0;1492.0;1044.0;1144.0;1044.0;1144.0;1044.0;1244.0;1044.0;1256.0;1156.0;1056.0;1044.0;1044.0;1044.0;1044.0;1056.0;1244.0;1244.0;796.0;1044.0;1508.0;908.0;708.0;796.0;348.0;348.0;360.0;460.0 2 67.0532:[C]([C])[C]([C])[C];69.0689:[C]([C][C])[C][C];71.0846:[C]([C])[C]([C])[C];79.0541:[C]=1[C][C][C]([C])[C]1;81.0696:[C]=1[C][C][C]([C])[C]1;83.0849:[C]([C])[C]([C])[C][C];85.065:[C]([C][C][O])[C][C];85.0997:[C]([C][C])[C]([C])[C];87.0805:[C]([C][C][O])[C][C];91.0538:[C]=1[C][C]C([C])([C])[C]1;93.0694:[C]=1[C][C]C([C])([C])[C]1;95.0489:[C]1[C][C]([C][C][C]1)[O];95.0852:[C]=1[C][C]C([C])([C])[C]1;97.0641:[C]1[C][C]([C][C][C]1)[O];97.1015:[C]([C][C][C][C])[C][C];101.0591:[C]([C])([C][C][C][O])[O];105.0698:[C]=1[C][C]([C][C])[C]([C])[C]1;107.0494:[C]=1[C][C]([C][C]([C])[C]1)[O];107.0854:[C]=1[C][C]([C][C])[C]([C])[C]1;109.1001:[C]=1[C][C]([C][C])[C]([C])[C]1;111.0801:[C]1[C][C]([C][C][C]1[C])[O];111.1176:[C]([C][C][C]([C])[C])[C][C];113.0598:[C]([C][C][C]([C][C])[O])[O];115.074:[C]([C])([C][C][C]([C])[O])[O];119.0854:[C]=1[C][C]([C]([C])[C])[C]([C])[C]1;121.1012:[C]=1[C][C]([C]([C])[C])[C]([C])[C]1;123.1159:[C]=1[C][C]([C]([C])[C])[C]([C])[C]1;127.0758:[C]1[C][C]([C][C]([C][O])[C]1)[O];129.0688:[C]=1[C][C]C2([C])[C][C][C]=[C]C12;133.1006:[C]=1[C][C]C2([C])[C][C][C]=[C]C12;135.0789:[C]=1[C][C]([C]([C])C([C])([C])[C]1)[O];135.1168:[C]([C])[C]([C])[C]1[C][C]=[C][C]1[C];137.1328:[C]([C])[C]([C])[C]1[C][C]=[C][C]1[C];145.1001:[C]=1[C][C]C2([C])[C][C][C]=C([C])C12;147.1157:[C]=1[C][C]C2([C])[C][C][C]=C([C])C12;149.1313:[C]([C])[C]([C])[C]1[C][C]=[C]C1([C])[C];157.1019:[C]=1[C][C]([C][C])C2([C])[C][C][C]=[C]C12;159.115:[C]=1[C][C]([C][C])C2([C])[C][C][C]=[C]C12;160.0881:[C]1[C][C][C][C]2[C]([C][C]=[C]C12[C])[O];161.0957:[C]1[C][C][C][C]2[C]([C][C]=[C]C12[C])[O];163.1116:[C]1[C][C][C][C]2[C]([C][C]=[C]C12[C])[O];163.1487:[C]([C])[C]([C])[C]1[C][C]=[C]C1([C])[C][C];173.131:[C]=1[C][C]([C]([C])[C])C2([C])[C][C][C]=[C]C12;175.1108:[C]=1[C][C]C2([C])[C][C][C]=C([C][C][O])C12;176.1155:[C]=1[C][C]C2([C])[C][C][C]=C([C][C][O])C12;177.127:[C]1[C][C][C][C]2[C]([C][C]=C([C])C12[C])[O];199.1466:[C]([C])[C]([C])[C]1[C][C]=C2C([C])=[C][C][C]C12[C];201.1258:[C]=1[C][C]([C][C])C2([C])[C][C][C]=C([C][C][O])C12;205.197:[C]([C][C][C]([C])[C]1[C][C]=[C]C1([C])[C])[C]([C])[C];229.1564:[C]=1[C][C]C2([C])[C][C]C3=C([C][C]([C]C3([C])[C])[O])C12;305.2346:[C]1[C][C]([C][C]2[C]([C]C=3[C]C([C])([C][C]C3C12[C])[C][C]([C])[C])[O])[O];323.2265:[C]([C])[C]([C])[C]1[C][C]=C2C=3[C][C]([C]4[C][C][C][C]C4([C])C3[C][C]C12[C])[O];325.2586:[C]([C])[C]([C])[C]1[C][C]=C2C=3[C][C]([C]4[C][C][C][C]C4([C])C3[C][C]C12[C])[O];341.2354:[C][C][C][C][C]1[C][C]=C2C=3[C][C]([C]4[C][C]([C][C]C4([C])C3[C][C]C12[C])[O])[O];343.2696:[C]([C])[C]([C])[C]1[C][C]=C2C=3[C][C]([C]4[C][C]([C][C]C4([C])C3[C][C]C12[C])[O])[O];344.269:[C]([C])[C]([C])[C]1[C][C]=C2C=3[C][C]([C]4[C][C]([C][C]C4([C])C3[C][C]C12[C])[O])[O];383.33:[C]([C][C][C]([C])[C]1[C][C]=C2C=3[C][C]([C]4[C][C][C][C]C4([C])C3[C][C]C12[C])[O])[C]([C])[C];384.3334:[C]([C][C][C]([C])[C]1[C][C]=C2C=3[C][C]([C]4[C][C][C][C]C4([C])C3[C][C]C12[C])[O])[C]([C])[C] 400.334130648 CNP0114424 C27H44O2 67.0532:[C5H9-2H]+;69.0689:[C5H10-H]+;71.0846:[C5H11]+;79.0541:[C6H7]+;81.0696:[C6H7+H]+H+;83.0849:[C6H11]+;85.065:[C5H9O]+;85.0997:[C6H13]+;87.0805:[C5H9O+H]+H+;91.0538:[C7H9-2H]+;93.0694:[C7H9]+;95.0489:[C6H9O-2H]+;95.0852:[C7H9+H]+H+;97.0641:[C6H9O]+;97.1015:[C7H14-H]+;101.0591:[C5H9O2]+;105.0698:[C8H11-2H]+;107.0494:[C7H8O-H]+;107.0854:[C8H11]+;109.1001:[C8H11+H]+H+;111.0801:[C7H12O-H]+;111.1176:[C8H15]+;113.0598:[C6H9O2]+;115.074:[C6H11O2]+;119.0854:[C9H13-2H]+;121.1012:[C9H13]+;123.1159:[C9H13+H]+H+;127.0758:[C7H11O2]+;129.0688:[C10H11-2H]+;133.1006:[C10H11+H]+H+;135.0789:[C9H12O-H]+;135.1168:[C10H15]+;137.1328:[C10H15+H]+H+;145.1001:[C11H13]+;147.1157:[C11H13+H]+H+;149.1313:[C11H17]+;157.1019:[C12H15-2H]+;159.115:[C12H15]+;160.0881:[C11H14O-2H]+;161.0957:[C11H14O-H]+;163.1116:[C11H14O]+H+;163.1487:[C12H19]+;173.131:[C13H17]+;175.1108:[C12H15O]+;176.1155:[C12H15O]+H+;177.127:[C12H16O]+H+;199.1466:[C15H21-2H]+;201.1258:[C14H19O-2H]+;205.197:[C15H26-H]+;229.1564:[C16H21O]+;305.2346:[C20H30O2+2H]+H+;323.2265:[C23H33O-2H]+;325.2586:[C23H33O]+;341.2354:[C23H34O2-H]+;343.2696:[C23H35O2]+;344.269:[C23H35O2]+H+;383.33:[C27H42O]+H+;384.3334:[C27H42O+H]+H+ UHFFFAOYSA CZXLHIZQQUJTND 561.8325333021328 67.0532_61.9;69.0689_48.6;71.0846_38.0;79.0541_38.0;81.0696_219.8;83.0849_119.9;85.065_59.3;85.0997_60.6;87.0805_30.6;91.0538_106.6;93.0694_93.2;95.0489_30.0;95.0852_353.0;97.0641_73.3;97.1015_47.3;101.0591_53.9;105.0698_93.2;107.0494_55.9;107.0854_199.8;109.1001_113.2;111.0801_32.0;111.1176_44.0;113.0598_226.4;115.074_33.3;119.0854_79.9;121.1012_99.9;123.1159_38.6;127.0758_73.3;129.0688_48.0;133.1006_79.9;135.0789_36.6;135.1168_73.3;137.1328_28.6;145.1001_38.0;147.1157_93.2;149.1313_45.3;157.1019_35.3;159.115_56.6;160.0881_38.0;161.0957_66.6;163.1116_38.6;163.1487_29.3;173.131_30.0;175.1108_99.9;176.1155_38.0;177.127_38.0;199.1466_41.3;201.1258_28.0;205.197_46.0;229.1564_44.6;305.2346_26.6;323.2265_159.8;325.2586_153.2;341.2354_619.4;343.2696_139.9;344.269_43.3;383.33_86.6;384.3334_66.6 58 108 1669 1669_CNP0114424 0.9501230044123099 0.8561516463071233 InChI=1S/C27H44O2/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(28)15-19(26)16-24(25)29/h16-18,20-23,25,28H,6-15H2,1-5H3 1244.0;796.0;348.0;1244.0;1044.0;1044.0;1392.0;348.0;1492.0;1520.0;1244.0;1392.0;1044.0;1308.0;796.0;1156.0;1244.0;1056.0;1044.0;960.0;1044.0;1492.0;1244.0;1044.0;1492.0;1244.0;1056.0;1044.0;1044.0;1244.0;1056.0;1056.0;1044.0;1044.0;1056.0;1156.0;1256.0;1492.0;1044.0;1044.0;1392.0;908.0;708.0;796.0;348.0;348.0;1492.0;1056.0;360.0;460.0 2 67.0532:[C]([C])[C]([C])[C];69.0689:[C]([C][C])[C][C];71.0846:[C]([C])[C]([C])[C];79.0541:[C]1[C][C][C]([C])[C]1;81.0696:[C]1[C][C][C]([C])[C]1;83.0849:[C]([C])[C]([C])[C][C];85.065:[C]([C][C][O])[C][C];85.0997:[C]([C][C])[C]([C])[C];87.0805:[C]([C][C][O])[C][C];91.0538:[C]1[C][C][C][C][C]1[C];93.0694:[C]1[C][C]C([C])([C])[C]1;95.0489:[C](=[C][C]=O)[C]([C])[C];95.0852:[C]1[C][C]C([C])([C])[C]1;97.0641:[C]1[C][C]([C][C][C]1)[O];97.1015:[C]([C][C][C][C])[C][C];105.0698:[C]1[C][C][C]C(=[C])[C]1[C];107.0494:[C]1[C][C]([C]C(=[C])[C]1)[O];107.0854:[C]1[C][C][C]C(=[C])[C]1[C];109.1001:[C]1[C][C]([C][C])[C]([C])[C]1;111.0801:[C]1[C][C]([C][C][C]1[C])[O];111.1176:[C]([C][C][C]([C])[C])[C][C];113.0598:[C]([C][C]([C])[O])=[C][C]=O;121.1012:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;123.1159:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;127.0758:[C][C][C]([C][C]=[C][C]=O)[O];133.1006:[C]1[C][C]C2([C])[C][C][C][C][C]12;135.0789:[C]1[C][C][C]C(=[C][C]=O)[C]1[C];135.1168:[C]1[C][C]C2([C])[C][C][C][C][C]12;137.1328:[C]([C])[C]([C])[C]1[C][C][C][C]1[C];149.1313:[C]([C])[C]([C])[C]1[C][C][C]C1([C])[C];160.0881:[C]1[C][C][C]C2=[C]C([C][C]C12[C])=O;161.0957:[C]1[C][C][C]C2=[C]C([C][C]C12[C])=O;163.1116:[C]1[C][C]C2([C])[C][C][C][C]([C]12)[C]=O;163.1487:[C]1[C][C]([C][C])C2([C])[C][C][C][C][C]12;175.1108:[C]1[C][C][C]C2=[C]C([C][C]([C])C12[C])=O;176.1155:[C]1[C][C][C]C2=[C]C([C][C]([C])C12[C])=O;177.127:[C]1[C][C][C]C2=[C]C([C][C]([C])C12[C])=O;201.1258:[C]1[C][C]2[C]([C][C]1[C])C([C]=C([C])C2([C])[C])=O;205.197:[C][C][C][C]([C])[C]1[C][C][C]2[C][C][C][C]C12[C];229.1564:[C]1[C][C]C2([C])[C][C][C]3[C]([C]12)C([C]=[C]C3([C])[C])=O;305.2346:[C]([C][C][C]([C])[C]1[C][C][C]([C]C([C]=[C][C][C][O])=O)[C]1[C])[C]([C])[C];323.2265:[C]([C])[C]([C])[C]1[C][C][C]2[C]3[C]([C][C]C12[C])C4([C])[C][C][C][C]C4=[C]C3=O;325.2586:[C]([C])[C]([C])[C]1[C][C][C]2[C]3[C]([C][C]C12[C])C4([C])[C][C][C][C]C4=[C]C3=O;341.2354:[C][C][C][C][C]1[C][C][C]2[C]3[C]([C][C]C12[C])C4([C])[C][C][C]([C]C4=[C]C3=O)[O];343.2696:[C]([C])[C]([C])[C]1[C][C][C]2[C]3[C]([C][C]C12[C])C4([C])[C][C][C]([C]C4=[C]C3=O)[O];344.269:[C]([C])[C]([C])[C]1[C][C][C]2[C]3[C]([C][C]C12[C])C4([C])[C][C][C]([C]C4=[C]C3=O)[O];349.3481:[C]([C][C][C]([C])[C]([C])C1([C])[C][C][C]([C][C]1[C])[C]([C])[C][C][C]([C])[O])[C]([C])[C];355.3214:[C]([C][C][C]([C])[C]1[C][C][C]2[C][C]([C][C]C12[C])C3([C])[C][C][C][C]C3=[C])[C]([C])[C];383.33:[C]([C][C][C]([C])[C]1[C][C][C]2[C]3[C]([C][C]C12[C])C4([C])[C][C][C][C]C4=[C]C3=O)[C]([C])[C];384.3334:[C]([C][C][C]([C])[C]1[C][C][C]2[C]3[C]([C][C]C12[C])C4([C])[C][C][C][C]C4=[C]C3=O)[C]([C])[C] 400.334130648 CNP0206144 C27H44O2 67.0532:[C5H9-2H]+;69.0689:[C5H10-H]+;71.0846:[C5H11]+;79.0541:[C6H9-2H]+;81.0696:[C6H9]+;83.0849:[C6H11]+;85.065:[C5H9O]+;85.0997:[C6H13]+;87.0805:[C5H9O+H]+H+;91.0538:[C7H9-2H]+;93.0694:[C7H11-2H]+;95.0489:[C6H6O]+H+;95.0852:[C7H11]+;97.0641:[C6H8O]+H+;97.1015:[C7H14-H]+;105.0698:[C8H10-H]+;107.0494:[C7H9O-2H]+;107.0854:[C8H10]+H+;109.1001:[C8H13]+;111.0801:[C7H11O]+;111.1176:[C8H15]+;113.0598:[C6H7O2+H]+H+;121.1012:[C9H15-2H]+;123.1159:[C9H15]+;127.0758:[C7H9O2+H]+H+;133.1006:[C10H15-2H]+;135.0789:[C9H10O]+H+;135.1168:[C10H15]+;137.1328:[C10H17]+;149.1313:[C11H19-2H]+;160.0881:[C11H12O]+;161.0957:[C11H12O]+H+;163.1116:[C11H15O]+;163.1487:[C12H19]+;175.1108:[C12H14O]+H+;176.1155:[C12H14O+H]+H+;177.127:[C12H14O+2H]+H+;201.1258:[C14H18O-H]+;205.197:[C15H25]+;229.1564:[C16H21O]+;305.2346:[C20H32O2]+H+;323.2265:[C23H33O-2H]+;325.2586:[C23H33O]+;341.2354:[C23H34O2-H]+;343.2696:[C23H35O2]+;344.269:[C23H35O2]+H+;349.3481:[C24H43O+H]+H+;355.3214:[C26H42]+H+;383.33:[C27H42O]+H+;384.3334:[C27H42O+H]+H+ UHFFFAOYSA YIKKMWSQVKJCOP 558.9816038057213 67.0532_61.9;69.0689_48.6;71.0846_38.0;79.0541_38.0;81.0696_219.8;83.0849_119.9;85.065_59.3;85.0997_60.6;87.0805_30.6;91.0538_106.6;93.0694_93.2;95.0489_30.0;95.0852_353.0;97.0641_73.3;97.1015_47.3;105.0698_93.2;107.0494_55.9;107.0854_199.8;109.1001_113.2;111.0801_32.0;111.1176_44.0;113.0598_226.4;121.1012_99.9;123.1159_38.6;127.0758_73.3;133.1006_79.9;135.0789_36.6;135.1168_73.3;137.1328_28.6;149.1313_45.3;160.0881_38.0;161.0957_66.6;163.1116_38.6;163.1487_29.3;175.1108_99.9;176.1155_38.0;177.127_38.0;201.1258_28.0;205.197_46.0;229.1564_44.6;305.2346_26.6;323.2265_159.8;325.2586_153.2;341.2354_619.4;343.2696_139.9;344.269_43.3;349.3481_51.3;355.3214_44.6;383.33_86.6;384.3334_66.6 50 108 1669 1669_CNP0206144 0.9887184669558843 0.8556919516408463 InChI=1S/C27H44O2/c1-17(2)7-6-8-18(3)25-24(29)15-23-20-9-10-21-19(16-28)11-13-26(21,4)22(20)12-14-27(23,25)5/h15,17-22,25,28H,6-14,16H2,1-5H3 1244.0;796.0;348.0;1244.0;1044.0;1044.0;1044.0;348.0;1144.0;1144.0;1144.0;1044.0;1044.0;796.0;1044.0;1156.0;1044.0;796.0;1044.0;1156.0;1056.0;1244.0;1044.0;1044.0;1144.0;1244.0;1144.0;1044.0;1144.0;1044.0;1044.0;1044.0;1856.0;1044.0;1044.0;1044.0;1244.0;1439.0;1044.0;1392.0;896.0;696.0;796.0;348.0;348.0;1492.0;1056.0;360.0;460.0 2 67.0532:[C]([C])[C]([C])[C];69.0689:[C]([C][C])[C][C];71.0846:[C]([C])[C]([C])[C];79.0541:[C]1[C][C][C][C]1[C];81.0696:[C]1[C][C][C][C]1[C];83.0849:[C][C][C][C]([C])[C];85.065:[C]([C])([C][O])[C][C];85.0997:[C]([C][C])[C]([C])[C];87.0805:[C]([C])([C][O])[C][C];93.0694:[C]1[C][C][C]([C])[C]1[C];95.0489:[C]1=[C]C([C][C]1[C])=O;95.0852:[C]1[C][C][C]([C])[C]1[C];97.0641:[C]([C])[C]([C])[C][C]=O;97.1015:[C]([C][C][C][C])[C][C];107.0494:[C]1=[C]C([C]C1([C])[C])=O;107.0854:[C]1[C][C]([C])[C]([C])[C]1[C];109.1001:[C]([C])[C]1[C][C][C][C]1[C];111.0801:[C]1[C][C]([C][O])[C][C]1[C];111.1176:[C]([C][C][C]([C])[C])[C][C];121.1012:[C]([C])[C]1[C]([C][C][C]1[C])[C];123.1159:[C]([C])[C]1[C]([C][C][C]1[C])[C];133.1006:[C]1[C][C][C]C2([C])[C][C][C][C]12;135.0789:[C]([C])([C])[C]1C([C]=[C][C]1[C])=O;135.1168:[C]1[C][C][C]C2([C])[C][C][C][C]12;137.1328:[C]1[C][C][C]C2([C])[C][C][C][C]12;145.0637:[C]1[C][C][C]C2=[C]C([C]C12[C])=O;147.1157:[C]1[C][C][C]([C])C2([C])[C][C][C][C]12;149.1313:[C]1[C][C][C]([C])C2([C])[C][C][C][C]12;160.0881:[C]1[C][C][C]([C])C2=[C]C([C]C12[C])=O;161.0957:[C]1[C][C][C]([C])C2=[C]C([C]C12[C])=O;163.1116:[C]([C])[C]([C])[C]1C([C]=[C]C1([C])[C])=O;163.1487:[C]1[C][C][C]([C][C])C2([C])[C][C][C][C]12;173.131:[C]1[C][C]2[C]([C][C][C]([C])[C]2)C([C])([C])[C]1;175.1108:[C]1[C][C][C]C2=[C]C([C]([C][C])C12[C])=O;176.1155:[C]1[C][C][C]C2=[C]C([C]([C][C])C12[C])=O;177.127:[C]([C])[C]([C])[C]1C([C]=[C]C1([C])[C][C])=O;201.1258:[C]([C])[C]([C])[C]1C([C]=C2[C][C][C][C]C21[C])=O;205.197:[C]([C][C][C]([C])[C]1[C][C]=[C]C1([C])[C])[C]([C])[C];229.1564:[C]1[C][C]2[C]([C][C]C3([C])C2=[C]C([C]3)=O)C([C])([C])[C]1;305.2346:[C]([C][C][C]([C])[C]1C([C]=C([C][C][C][C][C][C][O])[C]1[C])=O)[C]([C])[C];323.2265:[C][C][C][C]([C])[C]1C([C]=C2[C]3[C][C][C]4[C][C][C]C4([C])[C]3[C][C]C21[C])=O;325.2586:[C][C][C][C]([C])[C]1C([C]=C2[C]3[C][C][C]4[C][C][C]C4([C])[C]3[C][C]C21[C])=O;341.2354:[C][C][C][C][C]1C([C]=C2[C]3[C][C][C]4[C]([C][C]C4([C])[C]3[C][C]C21[C])[C][O])=O;343.2696:[C]([C])[C]([C])[C]1C([C]=C2[C]3[C][C][C]4[C]([C][C]C4([C])[C]3[C][C]C21[C])[C][O])=O;344.269:[C]([C])[C]([C])[C]1C([C]=C2[C]3[C][C][C]4[C]([C][C]C4([C])[C]3[C][C]C21[C])[C][O])=O;349.3481:[C]([C][C][C]([C])[C][C]([C])[C][C][C]([C][C])C1([C])[C][C][C]([C][O])[C]1[C])[C]([C])[C];355.3214:[C]([C][C][C]([C])[C]C1([C])[C][C][C]2[C]([C][C][C]3[C]([C][C]C32[C])[C])C1=[C])[C]([C])[C];383.33:[C]([C][C][C]([C])[C]1C([C]=C2[C]3[C][C][C]4[C]([C][C]C4([C])[C]3[C][C]C21[C])[C])=O)[C]([C])[C];384.3334:[C]([C][C][C]([C])[C]1C([C]=C2[C]3[C][C][C]4[C]([C][C]C4([C])[C]3[C][C]C21[C])[C])=O)[C]([C])[C] 400.334130648 CNP0435719 C27H44O2 67.0532:[C5H9-2H]+;69.0689:[C5H10-H]+;71.0846:[C5H11]+;79.0541:[C6H9-2H]+;81.0696:[C6H9]+;83.0849:[C6H11]+;85.065:[C5H9O]+;85.0997:[C6H13]+;87.0805:[C5H9O+H]+H+;93.0694:[C7H10-H]+;95.0489:[C6H5O+H]+H+;95.0852:[C7H10]+H+;97.0641:[C6H9O]+;97.1015:[C7H14-H]+;107.0494:[C7H7O]+;107.0854:[C8H12-H]+;109.1001:[C8H13]+;111.0801:[C7H12O-H]+;111.1176:[C8H15]+;121.1012:[C9H14-H]+;123.1159:[C9H14]+H+;133.1006:[C10H15-2H]+;135.0789:[C9H11O]+;135.1168:[C10H15]+;137.1328:[C10H15+H]+H+;145.0637:[C10H11O-2H]+;147.1157:[C11H16-H]+;149.1313:[C11H16]+H+;160.0881:[C11H13O-H]+;161.0957:[C11H13O]+;163.1116:[C11H15O]+;163.1487:[C12H19]+;173.131:[C13H19-2H]+;175.1108:[C12H15O]+;176.1155:[C12H15O]+H+;177.127:[C12H17O]+;201.1258:[C14H19O-2H]+;205.197:[C15H24]+H+;229.1564:[C16H21O]+;305.2346:[C20H32O2]+H+;323.2265:[C23H33O-2H]+;325.2586:[C23H33O]+;341.2354:[C23H34O2-H]+;343.2696:[C23H35O2]+;344.269:[C23H35O2]+H+;349.3481:[C24H43O+H]+H+;355.3214:[C26H42]+H+;383.33:[C27H42O]+H+;384.3334:[C27H42O+H]+H+ UHFFFAOYSA XHGCPIJZKCGPSZ 558.681469053981 67.0532_61.9;69.0689_48.6;71.0846_38.0;79.0541_38.0;81.0696_219.8;83.0849_119.9;85.065_59.3;85.0997_60.6;87.0805_30.6;93.0694_93.2;95.0489_30.0;95.0852_353.0;97.0641_73.3;97.1015_47.3;107.0494_55.9;107.0854_199.8;109.1001_113.2;111.0801_32.0;111.1176_44.0;121.1012_99.9;123.1159_38.6;133.1006_79.9;135.0789_36.6;135.1168_73.3;137.1328_28.6;145.0637_33.3;147.1157_93.2;149.1313_45.3;160.0881_38.0;161.0957_66.6;163.1116_38.6;163.1487_29.3;173.131_30.0;175.1108_99.9;176.1155_38.0;177.127_38.0;201.1258_28.0;205.197_46.0;229.1564_44.6;305.2346_26.6;323.2265_159.8;325.2586_153.2;341.2354_619.4;343.2696_139.9;344.269_43.3;349.3481_51.3;355.3214_44.6;383.33_86.6;384.3334_66.6 49 108 1669 1669_CNP0435719 0.96350781595201 0.8556830214868241 InChI=1S/C27H44O2/c1-18(2)6-5-7-19(3)23-10-11-24-22-9-8-20-16-21(29)12-15-27(20,17-28)25(22)13-14-26(23,24)4/h16,18-19,22-25,28H,5-15,17H2,1-4H3 1244.0;796.0;348.0;1244.0;1044.0;1044.0;1392.0;348.0;1244.0;1244.0;1044.0;1492.0;796.0;1492.0;1044.0;1244.0;1044.0;1392.0;1044.0;1392.0;1244.0;1044.0;1392.0;1244.0;1056.0;1044.0;1044.0;1144.0;1244.0;1044.0;1044.0;1044.0;1244.0;1044.0;1044.0;1144.0;1244.0;1044.0;1044.0;1508.0;896.0;696.0;796.0;348.0;348.0;1492.0;1056.0;360.0;460.0 2 67.0532:[C]([C])[C]([C])[C];69.0689:[C]([C][C])[C][C];71.0846:[C]([C])[C]([C])[C];79.0541:[C]1[C][C][C]([C])[C]1;81.0696:[C]1[C][C][C]([C])[C]1;83.0849:[C]([C])[C]([C])[C][C];85.065:[C]([C])[C]([C])[C][O];85.0997:[C]([C][C])[C]([C])[C];93.0694:[C]1[C][C]C([C])([C])[C]1;95.0489:[C]1[C]C([C]=[C][C]1)=O;95.0852:[C]1[C][C]C([C])([C])[C]1;97.0641:[C][C]C([C]=[C][C])=O;97.1015:[C]([C][C][C][C])[C][C];101.0591:[C]([C][C]=O)[C][C][O];107.0494:[C]1[C]C([C]=C([C])[C]1)=O;107.0854:[C]1[C][C]([C][C])[C]([C])[C]1;109.1001:[C]1[C][C]([C][C])[C]([C])[C]1;111.0801:[C][C]C(=[C])[C]([C])[C][O];111.1176:[C]([C][C][C]([C])[C])[C][C];113.0598:[C]([C][C]=O)[C]([C][O])[C];121.1012:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;123.1159:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;127.0758:[C]([C][C]=O)[C]([C][O])[C][C];133.1006:[C]1[C][C]C2([C])[C][C][C][C][C]12;135.0789:[C][C]C1=[C]C([C][C][C]1[C])=O;135.1168:[C]1[C][C]C2([C])[C][C][C][C][C]12;137.1328:[C]([C])[C]([C])[C]1[C][C][C][C]1[C];145.0637:[C]1[C]C2=[C]C([C][C][C]2[C][C]1)=O;147.1157:[C]1[C][C]C2([C])[C][C][C][C]([C])[C]12;149.1313:[C]1[C][C]C2([C])[C][C][C][C]([C])[C]12;160.0881:[C]1[C]C2=[C]C([C][C][C]2[C]([C])[C]1)=O;161.0957:[C]1[C]C2=[C]C([C][C][C]2[C]([C])[C]1)=O;163.1116:[C]1[C]C2=[C]C([C][C][C]2[C]([C])[C]1)=O;163.1487:[C]1[C][C]([C][C])C2([C])[C][C][C][C][C]12;175.1108:[C]1[C]C2=[C]C([C][C][C]2[C]([C][C])[C]1)=O;176.1155:[C]1[C]C2=[C]C([C][C][C]2[C]([C][C])[C]1)=O;177.127:[C]1[C]C2=[C]C([C][C][C]2[C]([C][C])[C]1)=O;205.197:[C]([C])[C]([C])[C]1[C][C][C]2[C]([C])[C][C][C]C12[C];229.1564:[C]1[C]C2=[C]C([C][C][C]2[C]3[C][C][C]([C])[C]([C])[C]13)=O;305.2346:[C]1[C][C]C([C][C][C]=O)([C][O])[C]2[C][C]C3([C])[C]([C][C][C]3[C]12)[C][C];323.2265:[C][C][C][C]([C])[C]1[C][C][C]2[C]3[C][C]C4=[C]C([C][C][C]4[C]3[C][C]C12[C])=O;325.2586:[C][C][C][C]([C])[C]1[C][C][C]2[C]3[C][C]C4=[C]C([C][C][C]4[C]3[C][C]C12[C])=O;341.2354:[C][C][C][C][C]1[C][C][C]2[C]3[C][C]C4=[C]C([C][C]C4([C][O])[C]3[C][C]C12[C])=O;343.2696:[C]([C])[C]([C])[C]1[C][C][C]2[C]3[C][C]C4=[C]C([C][C]C4([C][O])[C]3[C][C]C12[C])=O;344.269:[C]([C])[C]([C])[C]1[C][C][C]2[C]3[C][C]C4=[C]C([C][C]C4([C][O])[C]3[C][C]C12[C])=O;349.3481:[C]([C][C][C]([C])[C]([C])C1([C])[C][C][C]([C]([C][C])[C]1[C])[C]([C][C])[C][O])[C]([C])[C];355.3214:[C]([C][C][C]([C])[C]1[C][C][C]2[C]3[C][C]C(=[C])C([C][C])([C])[C]3[C][C]C12[C])[C]([C])[C];383.33:[C]([C][C][C]([C])[C]1[C][C][C]2[C]3[C][C]C4=[C]C([C][C]C4([C])[C]3[C][C]C12[C])=O)[C]([C])[C];384.3334:[C]([C][C][C]([C])[C]1[C][C][C]2[C]3[C][C]C4=[C]C([C][C]C4([C])[C]3[C][C]C12[C])=O)[C]([C])[C] 400.334130648 CNP0079567 C27H44O2 67.0532:[C5H9-2H]+;69.0689:[C5H10-H]+;71.0846:[C5H11]+;79.0541:[C6H9-2H]+;81.0696:[C6H9]+;83.0849:[C6H11]+;85.065:[C5H8O]+H+;85.0997:[C6H13]+;93.0694:[C7H11-2H]+;95.0489:[C6H4O+2H]+H+;95.0852:[C7H11]+;97.0641:[C6H7O+H]+H+;97.1015:[C7H14-H]+;101.0591:[C5H7O2+H]+H+;107.0494:[C7H6O]+H+;107.0854:[C8H13-2H]+;109.1001:[C8H13]+;111.0801:[C7H10O]+H+;111.1176:[C8H15]+;113.0598:[C6H8O2]+H+;121.1012:[C9H15-2H]+;123.1159:[C9H15]+;127.0758:[C7H10O2]+H+;133.1006:[C10H15-2H]+;135.0789:[C9H10O]+H+;135.1168:[C10H15]+;137.1328:[C10H17]+;145.0637:[C10H10O-H]+;147.1157:[C11H17-2H]+;149.1313:[C11H17]+;160.0881:[C11H12O]+;161.0957:[C11H12O]+H+;163.1116:[C11H12O+2H]+H+;163.1487:[C12H19]+;175.1108:[C12H14O]+H+;176.1155:[C12H14O+H]+H+;177.127:[C12H14O+2H]+H+;205.197:[C15H25]+;229.1564:[C16H20O]+H+;305.2346:[C20H30O2+2H]+H+;323.2265:[C23H33O-2H]+;325.2586:[C23H33O]+;341.2354:[C23H34O2-H]+;343.2696:[C23H35O2]+;344.269:[C23H35O2]+H+;349.3481:[C24H43O+H]+H+;355.3214:[C26H42]+H+;383.33:[C27H42O]+H+;384.3334:[C27H42O+H]+H+ UHFFFAOYSA NEAWXZAJJSEFKS 558.6756385543971 67.0532_61.9;69.0689_48.6;71.0846_38.0;79.0541_38.0;81.0696_219.8;83.0849_119.9;85.065_59.3;85.0997_60.6;93.0694_93.2;95.0489_30.0;95.0852_353.0;97.0641_73.3;97.1015_47.3;101.0591_53.9;107.0494_55.9;107.0854_199.8;109.1001_113.2;111.0801_32.0;111.1176_44.0;113.0598_226.4;121.1012_99.9;123.1159_38.6;127.0758_73.3;133.1006_79.9;135.0789_36.6;135.1168_73.3;137.1328_28.6;145.0637_33.3;147.1157_93.2;149.1313_45.3;160.0881_38.0;161.0957_66.6;163.1116_38.6;163.1487_29.3;175.1108_99.9;176.1155_38.0;177.127_38.0;205.197_46.0;229.1564_44.6;305.2346_26.6;323.2265_159.8;325.2586_153.2;341.2354_619.4;343.2696_139.9;344.269_43.3;349.3481_51.3;355.3214_44.6;383.33_86.6;384.3334_66.6 49 108 1669 1669_CNP0079567 0.9878556493597248 0.852712604132173 InChI=1S/C27H44O2/c1-17(2)7-6-8-18(3)21-9-10-22-20-16-25(29)24-15-19(28)11-13-27(24,5)23(20)12-14-26(21,22)4/h15,17-18,20-23,25,29H,6-14,16H2,1-5H3 1244.0;796.0;348.0;1244.0;1044.0;1044.0;1392.0;348.0;1592.0;1539.0;1244.0;1144.0;1044.0;1392.0;796.0;796.0;1244.0;1044.0;1392.0;1044.0;1492.0;1244.0;1044.0;1492.0;1244.0;1056.0;1044.0;1044.0;1244.0;1044.0;1056.0;1056.0;1256.0;1044.0;1056.0;1156.0;1244.0;1044.0;1056.0;1392.0;908.0;708.0;796.0;348.0;348.0;1492.0;1056.0;360.0;460.0 2 67.0532:[C]([C])[C]([C])[C];69.0689:[C]([C][C])[C][C];71.0846:[C]([C])[C]([C])[C];79.0541:[C]1[C][C][C]([C])[C]1;81.0696:[C]1[C][C][C]([C])[C]1;83.0849:[C]([C])[C]([C])[C][C];85.065:[C]([C][C][O])[C][C];85.0997:[C]([C][C])[C]([C])[C];87.0805:[C]([C][C][O])[C][C];91.0538:[C]1[C][C][C]=[C][C]1[C];93.0694:[C]1[C][C]C([C])([C])[C]1;95.0489:[C]1[C]C([C]=[C][C]1)=O;95.0852:[C]1[C][C]C([C])([C])[C]1;97.0641:C(=[C])([C][O])[C]([C])[C];97.1015:[C]([C][C][C][C])[C][C];107.0494:[C]1[C]C([C]=[C][C]1[C])=O;107.0854:[C]1[C][C]([C][C])[C]([C])[C]1;109.1001:[C]1[C][C]([C][C])[C]([C])[C]1;111.0801:C(=[C])([C]([C])[O])[C]([C])[C];111.1176:[C]([C][C][C]([C])[C])[C][C];113.0598:C([C])([C]=[C][C]([C])[O])=O;121.1012:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;123.1159:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;127.0758:[C][C]C([C]=[C][C]([C])[O])=O;133.1006:[C]1[C][C]C2([C])[C][C][C][C][C]12;135.0789:[C]1[C]C([C]=C([C][C])[C]1[C])=O;135.1168:[C]1[C][C]C2([C])[C][C][C][C][C]12;137.1328:[C]([C])[C]([C])[C]1[C][C][C][C]1[C];147.1157:[C]1[C][C]C2([C])[C][C][C][C]([C])[C]12;149.1313:[C]1[C][C]C2([C])[C][C][C][C]([C])[C]12;160.0881:[C]1[C]C([C]=C2[C][C][C][C]C12[C])=O;161.0957:[C]1[C]C([C]=C2[C][C][C][C]C12[C])=O;163.1116:[C]1[C]C([C]=C2[C][C][C][C]C12[C])=O;163.1487:[C]1[C][C]([C][C])C2([C])[C][C][C][C][C]12;175.1108:[C]1[C]C([C]=C2[C][C][C][C]([C])C12[C])=O;176.1155:[C]1[C]C([C]=C2[C][C][C][C]([C])C12[C])=O;177.127:[C]1[C][C]C2([C])[C][C][C][C]([C][C][O])[C]12;205.197:[C]([C])[C]([C])[C]1[C][C][C]2[C]([C])[C][C][C]C12[C];229.1564:[C]1[C]C([C]=C2[C][C][C]3[C][C]([C])[C][C][C]3C12[C])=O;305.2346:[C]([C][C][C]([C])[C]1[C][C][C]([C][C][C]([C]=[C][C]=O)[O])[C]1[C])[C]([C])[C];323.2265:[C]([C])[C]([C])[C]1[C][C][C]2[C]3[C][C]C4=[C]C([C][C]C4([C])[C]3[C][C]C12[C])=O;325.2586:[C]([C])[C]([C])[C]1[C][C][C]2[C]3[C][C]C4=[C]C([C][C]C4([C])[C]3[C][C]C12[C])=O;341.2354:[C][C][C][C][C]1[C][C][C]2[C]3[C][C](C4=[C]C([C][C]C4([C])[C]3[C][C]C12[C])=O)[O];343.2696:[C]([C])[C]([C])[C]1[C][C][C]2[C]3[C][C](C4=[C]C([C][C]C4([C])[C]3[C][C]C12[C])=O)[O];344.269:[C]([C])[C]([C])[C]1[C][C][C]2[C]3[C][C](C4=[C]C([C][C]C4([C])[C]3[C][C]C12[C])=O)[O];349.3481:[C]([C][C][C]([C])[C]([C])C1([C])[C][C][C]([C]([C][C][O])[C]1[C])[C]([C])[C][C])[C]([C])[C];355.3214:[C]([C][C][C]([C])[C]1[C][C][C]2[C]3[C][C]C(=[C])C([C])([C][C])[C]3[C][C]C12[C])[C]([C])[C];383.33:[C]([C][C][C]([C])[C]1[C][C][C]2[C]3[C][C]C4=[C]C([C][C]C4([C])[C]3[C][C]C12[C])=O)[C]([C])[C];384.3334:[C]([C][C][C]([C])[C]1[C][C][C]2[C]3[C][C]C4=[C]C([C][C]C4([C])[C]3[C][C]C12[C])=O)[C]([C])[C] 400.334130648 CNP0207934 C27H44O2 67.0532:[C5H9-2H]+;69.0689:[C5H10-H]+;71.0846:[C5H11]+;79.0541:[C6H9-2H]+;81.0696:[C6H9]+;83.0849:[C6H11]+;85.065:[C5H8O]+H+;85.0997:[C6H13]+;87.0805:[C5H8O+2H]+H+;91.0538:[C7H8-H]+;93.0694:[C7H11-2H]+;95.0489:[C6H5O+H]+H+;95.0852:[C7H11]+;97.0641:[C6H8O]+H+;97.1015:[C7H14-H]+;107.0494:[C7H8O-H]+;107.0854:[C8H13-2H]+;109.1001:[C8H13]+;111.0801:[C7H10O]+H+;111.1176:[C8H15]+;113.0598:[C6H7O2+H]+H+;121.1012:[C9H15-2H]+;123.1159:[C9H15]+;127.0758:[C7H9O2+H]+H+;133.1006:[C10H15-2H]+;135.0789:[C9H10O]+H+;135.1168:[C10H15]+;137.1328:[C10H17]+;147.1157:[C11H17-2H]+;149.1313:[C11H17]+;160.0881:[C11H12O]+;161.0957:[C11H12O]+H+;163.1116:[C11H12O+2H]+H+;163.1487:[C12H19]+;175.1108:[C12H14O]+H+;176.1155:[C12H14O+H]+H+;177.127:[C12H19O-2H]+;205.197:[C15H25]+;229.1564:[C16H20O]+H+;305.2346:[C20H32O2]+H+;323.2265:[C23H33O-2H]+;325.2586:[C23H33O]+;341.2354:[C23H34O2-H]+;343.2696:[C23H35O2]+;344.269:[C23H35O2]+H+;349.3481:[C24H43O+H]+H+;355.3214:[C26H42]+H+;383.33:[C27H42O]+H+;384.3334:[C27H42O+H]+H+ UHFFFAOYSA VUCDSTCRVYGRSG 556.7362523906992 67.0532_61.9;69.0689_48.6;71.0846_38.0;79.0541_38.0;81.0696_219.8;83.0849_119.9;85.065_59.3;85.0997_60.6;87.0805_30.6;91.0538_106.6;93.0694_93.2;95.0489_30.0;95.0852_353.0;97.0641_73.3;97.1015_47.3;107.0494_55.9;107.0854_199.8;109.1001_113.2;111.0801_32.0;111.1176_44.0;113.0598_226.4;121.1012_99.9;123.1159_38.6;127.0758_73.3;133.1006_79.9;135.0789_36.6;135.1168_73.3;137.1328_28.6;147.1157_93.2;149.1313_45.3;160.0881_38.0;161.0957_66.6;163.1116_38.6;163.1487_29.3;175.1108_99.9;176.1155_38.0;177.127_38.0;205.197_46.0;229.1564_44.6;305.2346_26.6;323.2265_159.8;325.2586_153.2;341.2354_619.4;343.2696_139.9;344.269_43.3;349.3481_51.3;355.3214_44.6;383.33_86.6;384.3334_66.6 49 108 1669 1669_CNP0207934 0.9900254023760289 0.8501263661098968 InChI=1S/C27H44O2/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-14-26(20,4)25(22)29-16-15-27(23,24)5/h9,18-19,21,23-24,28H,6-8,10-17H2,1-5H3 1244.0;796.0;348.0;1244.0;1044.0;1044.0;1392.0;348.0;1492.0;1520.0;1244.0;1408.0;1044.0;1308.0;796.0;1156.0;1244.0;1056.0;1044.0;960.0;1044.0;1668.0;1768.0;1504.0;1156.0;1056.0;1044.0;1656.0;1404.0;1404.0;1244.0;1044.0;1168.0;1256.0;1168.0;1244.0;1068.0;808.0;708.0;1244.0;1056.0;1144.0;1044.0;1492.0;1256.0;1044.0;1508.0;908.0;708.0;796.0;348.0;348.0;1416.0;360.0;460.0 2 67.0532:[C]([C])[C]([C])[C];69.0689:[C]([C][C])[C][C];71.0846:[C]([C])[C]([C])[C];79.0541:[C]1[C][C][C]([C])[C]1;81.0696:[C]1[C][C][C]([C])[C]1;83.0849:[C]([C])[C]([C])[C][C];85.065:[C]([C][C][O])[C][C];85.0997:[C]([C][C])[C]([C])[C];87.0805:[C]([C][C][O])[C][C];91.0538:[C]1[C][C][C][C][C]1[C];93.0694:[C]1[C][C]C([C])([C])[C]1;95.0489:[C]1[C][C]([C][C][C]1)[O];95.0852:[C]1[C][C]C([C])([C])[C]1;97.0641:[C]1[C][C]([C][C][C]1)[O];97.1015:[C]([C][C][C][C])[C][C];105.0698:[C]1[C][C][C]C(=[C])[C]1[C];107.0494:[C]1[C][C]([C]C(=[C])[C]1)[O];107.0854:[C]1[C][C][C]C(=[C])[C]1[C];109.1001:[C]1[C][C]([C][C])[C]([C])[C]1;111.0801:[C]1[C][C]([C][C][C]1[C])[O];111.1176:[C]([C][C][C]([C])[C])[C][C];113.0598:[C]([C][C][O])[C]([C])[C][O];115.074:[C]([C][C][O])[C]([C])[C][O];117.0708:[C]1[C]=C([C])C([C])([C])[C]=[C]1;119.0854:[C][C]=C1[C][C][C][C][C]1[C];121.1012:[C][C]=C1[C][C][C][C][C]1[C];123.1159:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;127.0758:[C]([C][C][O])[C]([C])[C]O[C];133.1006:[C]1[C]=C([C])C([C])([C][C])[C]=[C]1;135.0789:[C]1[C]=C([C])C([C])([C])C(=[C]1)[O];135.1168:[C]([C])[C]([C])[C]1[C][C][C][C]1[C];137.1328:[C]([C])[C]([C])[C]1[C][C][C][C]1[C];142.0772:[C]1[C]=C2[C][C][C][C]C2([C])[C]=[C]1;145.0637:[C]1[C]=C2[C][C]([C][C][C]2[C]=[C]1)[O];145.1001:[C]1[C]=C2[C][C][C][C]C2([C])[C]=[C]1;149.1313:[C]([C])[C]([C])[C]1[C][C][C]C1([C])[C];160.0881:[C]1[C]=C2[C][C][C][C]C2([C])C(=[C]1)[O];161.0957:[C]1[C]=C2[C][C]([C][C]C2([C])[C]=[C]1)[O];163.1116:[C]1[C]=C2[C][C]([C][C]C2([C])[C]=[C]1)[O];163.1487:[C][C][C][C]([C])[C]1[C][C][C]C1([C])[C];175.1108:[C]1[C]=C2[C][C][C][C]C2([C])C(=[C]1)O[C];176.1155:[C]1[C][C]([C][C])C2([C])[C][C]O[C]=[C][C]12;177.127:[C]1[C][C]([C][C])C2([C])[C][C]O[C]=[C][C]12;201.1258:[C]1[C]=C([C])C([C])([C])C2=C1[C][C]([C])[C][C]O2;205.197:[C]([C][C][C]([C])[C]1[C][C][C]C1([C])[C][C])[C][C];229.1564:[C]1[C]=[C]C([C])([C])C2=C1[C]3[C][C][C]C3([C])[C][C]O2;305.2346:[C]1[C][C]([C]([C])[C])C2([C])[C][C]OC(=[C][C]12)C3([C])[C][C][C]([C][C]3)[O];323.2265:[C]([C])[C]([C])[C]1[C][C][C]2C=3[C][C]=C4[C][C][C][C]C4([C])C3O[C][C]C12[C];325.2586:[C]([C])[C]([C])[C]1[C][C][C]2C=3[C][C]=C4[C][C][C][C]C4([C])C3O[C][C]C12[C];341.2354:[C][C][C][C][C]1[C][C][C]2C=3[C][C]=C4[C][C]([C][C]C4([C])C3O[C][C]C12[C])[O];343.2696:[C]([C])[C]([C])[C]1[C][C][C]2C=3[C][C]=C4[C][C]([C][C]C4([C])C3O[C][C]C12[C])[O];344.269:[C]([C])[C]([C])[C]1[C][C][C]2C=3[C][C]=C4[C][C]([C][C]C4([C])C3O[C][C]C12[C])[O];355.3214:[C]([C][C][C]([C])[C]1[C][C][C](C=2[C][C]=C([C])C([C])([C][C])[C]2)C1([C])[C][C])[C]([C])[C];383.33:[C]([C][C][C]([C])[C]1[C][C][C]2C=3[C][C]=C4[C][C][C][C]C4([C])C3O[C][C]C12[C])[C]([C])[C];384.3334:[C]([C][C][C]([C])[C]1[C][C][C]2C=3[C][C]=C4[C][C][C][C]C4([C])C3O[C][C]C12[C])[C]([C])[C] 400.334130648 CNP0133096 C27H44O2 67.0532:[C5H9-2H]+;69.0689:[C5H10-H]+;71.0846:[C5H11]+;79.0541:[C6H9-2H]+;81.0696:[C6H9]+;83.0849:[C6H11]+;85.065:[C5H9O]+;85.0997:[C6H13]+;87.0805:[C5H9O+H]+H+;91.0538:[C7H9-2H]+;93.0694:[C7H11-2H]+;95.0489:[C6H8O-H]+;95.0852:[C7H11]+;97.0641:[C6H8O]+H+;97.1015:[C7H14-H]+;105.0698:[C8H10-H]+;107.0494:[C7H9O-2H]+;107.0854:[C8H10]+H+;109.1001:[C8H13]+;111.0801:[C7H11O]+;111.1176:[C8H15]+;113.0598:[C6H9O2]+;115.074:[C6H9O2+H]+H+;117.0708:[C9H10-H]+;119.0854:[C9H12-H]+;121.1012:[C9H12]+H+;123.1159:[C9H15]+;127.0758:[C7H11O2]+;133.1006:[C10H12]+H+;135.0789:[C9H10O]+H+;135.1168:[C10H17-2H]+;137.1328:[C10H17]+;142.0772:[C11H11-H]+;145.0637:[C10H11O-2H]+;145.1001:[C11H11+H]+H+;149.1313:[C11H19-2H]+;160.0881:[C11H12O]+;161.0957:[C11H14O-H]+;163.1116:[C11H14O]+H+;163.1487:[C12H21-2H]+;175.1108:[C12H14O]+H+;176.1155:[C12H17O-H]+;177.127:[C12H17O]+;201.1258:[C14H18O-H]+;205.197:[C15H27-2H]+;229.1564:[C16H21O]+;305.2346:[C20H30O2+2H]+H+;323.2265:[C23H33O-2H]+;325.2586:[C23H33O]+;341.2354:[C23H34O2-H]+;343.2696:[C23H35O2]+;344.269:[C23H35O2]+H+;355.3214:[C26H42]+H+;383.33:[C27H42O]+H+;384.3334:[C27H42O+H]+H+ UHFFFAOYSA KWWIDBSRZVKILE 555.0476970001315 67.0532_61.9;69.0689_48.6;71.0846_38.0;79.0541_38.0;81.0696_219.8;83.0849_119.9;85.065_59.3;85.0997_60.6;87.0805_30.6;91.0538_106.6;93.0694_93.2;95.0489_30.0;95.0852_353.0;97.0641_73.3;97.1015_47.3;105.0698_93.2;107.0494_55.9;107.0854_199.8;109.1001_113.2;111.0801_32.0;111.1176_44.0;113.0598_226.4;115.074_33.3;117.0708_36.6;119.0854_79.9;121.1012_99.9;123.1159_38.6;127.0758_73.3;133.1006_79.9;135.0789_36.6;135.1168_73.3;137.1328_28.6;142.0772_38.0;145.0637_33.3;145.1001_38.0;149.1313_45.3;160.0881_38.0;161.0957_66.6;163.1116_38.6;163.1487_29.3;175.1108_99.9;176.1155_38.0;177.127_38.0;201.1258_28.0;205.197_46.0;229.1564_44.6;305.2346_26.6;323.2265_159.8;325.2586_153.2;341.2354_619.4;343.2696_139.9;344.269_43.3;355.3214_44.6;383.33_86.6;384.3334_66.6 55 108 1669 1669_CNP0133096 0.9268667442799855 0.850035140580342 InChI=1S/C27H44O2/c1-18(2)6-5-7-19(3)23-10-11-24-22-9-8-20-16-21(29)12-15-27(20,17-28)25(22)13-14-26(23,24)4/h5,7-8,18-19,21-25,28-29H,6,9-17H2,1-4H3 796.0;696.0;612.0;1244.0;1044.0;348.0;1392.0;448.0;1856.0;1244.0;1308.0;796.0;1392.0;696.0;1392.0;1144.0;1244.0;1044.0;1244.0;348.0;1492.0;1392.0;1244.0;796.0;960.0;1244.0;1156.0;1044.0;796.0;1244.0;1044.0;1244.0;1144.0;1044.0;1044.0;1144.0;1044.0;1044.0;796.0;1144.0;896.0;1244.0;896.0;696.0;796.0;348.0;348.0;360.0;460.0 2 67.0532:[C]([C]=[C])[C][C];69.0689:[C]([C]=[C])[C][C];71.0846:[C]([C])[C]([C])[C];79.0541:[C](=[C])[C]([C])[C][C];81.0696:[C](=[C])[C]([C])[C][C];83.0849:[C]([C]=[C])[C]([C])[C];85.065:[C]([C])[C]([C])[C][O];85.0997:[C]([C]=[C])[C]([C])[C];87.0805:[C][C][C]([C][C])[O];93.0694:[C](=[C])[C]([C])[C][C][C];95.0489:[C]1[C][C]([C][C][C]1)[O];95.0852:[C]([C]=[C][C][C])[C][C];97.0641:[C][C][C]([C][C]=[C])[O];97.1015:[C]([C]=[C][C][C])[C][C];101.0591:[C]([C][C][O])[C][C][O];107.0494:[C]1[C][C]([C]C(=[C])[C]1)[O];107.0854:[C]([C]=[C][C]([C])[C])[C][C];109.1001:[C]([C]=[C][C]([C])[C])[C][C];111.0801:[C]1[C][C]([C]C(=[C])[C]1)[O];111.1176:[C]([C]=[C][C][C])[C]([C])[C];113.0598:[C]([C][C][O])[C]([C][O])[C];115.074:[C]([C][C]([C])[O])[C][C][O];121.1012:[C]([C]=[C][C]([C])[C][C])[C][C];123.1159:[C]([C]=[C][C]([C])[C])[C]([C])[C];127.0758:[C]1[C][C]([C][C][C]1[C][O])[O];133.1006:[C](=[C])[C]([C])[C]1[C][C][C][C]1[C];135.0789:[C][C]=C1[C][C]([C][C][C]1[C])[O];135.1168:[C](=[C])[C]([C])[C]1[C][C][C][C]1[C];137.1328:[C]([C]=[C][C]([C])[C][C])[C]([C])[C];147.1157:[C](=[C])[C]([C])[C]1[C][C][C]C1([C])[C];149.1313:[C](=[C])[C]([C])[C]1[C][C][C]C1([C])[C];160.0881:[C]1[C]=C2[C][C]([C][C][C]2[C]([C])[C]1)[O];161.0957:[C]1[C]=C2[C][C]([C][C][C]2[C]([C])[C]1)[O];163.1116:[C]1[C]=C2[C][C]([C][C][C]2[C]([C])[C]1)[O];163.1487:[C](=[C])[C]([C])[C]1[C][C][C]C1([C])[C][C];175.1108:[C]1[C]=C2[C][C]([C][C][C]2[C]([C][C])[C]1)[O];176.1155:[C]1[C]=C2[C][C]([C][C][C]2[C]([C][C])[C]1)[O];177.127:[C]1[C]=C2[C][C]([C][C][C]2[C]([C][C])[C]1)[O];205.197:[C]([C]=[C][C]([C])[C]1[C][C][C]C1([C])[C])[C]([C])[C];229.1564:[C]1[C]=C2[C][C]([C][C][C]2[C]3[C][C][C]([C])[C]([C])[C]13)[O];305.2346:[C]1[C]=C2[C][C]([C][C]C2([C][O])[C]3[C][C]C4([C])[C]([C][C][C]4[C]13)[C])[O];307.2484:[C]([C]=[C][C]([C])[C]1[C][C][C]2[C]3[C][C]=C([C])[C][C]3[C][C]C12[C])[C]([C])[C];323.2265:[C][C]=[C][C]([C])[C]1[C][C][C]2[C]3[C][C]=C4[C][C]([C][C][C]4[C]3[C][C]C12[C])[O];325.2586:[C][C]=[C][C]([C])[C]1[C][C][C]2[C]3[C][C]=C4[C][C]([C][C][C]4[C]3[C][C]C12[C])[O];341.2354:[C][C]=[C][C][C]1[C][C][C]2[C]3[C][C]=C4[C][C]([C][C]C4([C][O])[C]3[C][C]C12[C])[O];343.2696:[C](=[C])[C]([C])[C]1[C][C][C]2[C]3[C][C]=C4[C][C]([C][C]C4([C][O])[C]3[C][C]C12[C])[O];344.269:[C](=[C])[C]([C])[C]1[C][C][C]2[C]3[C][C]=C4[C][C]([C][C]C4([C][O])[C]3[C][C]C12[C])[O];383.33:[C]([C]=[C][C]([C])[C]1[C][C][C]2[C]3[C][C]=C4[C][C]([C][C]C4([C])[C]3[C][C]C12[C])[O])[C]([C])[C];384.3334:[C]([C]=[C][C]([C])[C]1[C][C][C]2[C]3[C][C]=C4[C][C]([C][C]C4([C])[C]3[C][C]C12[C])[O])[C]([C])[C] 400.334130648 CNP0134631 C27H44O2 67.0532:[C5H8-H]+;69.0689:[C5H8]+H+;71.0846:[C5H10]+H+;79.0541:[C6H9-2H]+;81.0696:[C6H9]+;83.0849:[C6H11]+;85.065:[C5H8O]+H+;85.0997:[C6H11+H]+H+;87.0805:[C5H8O+2H]+H+;93.0694:[C7H11-2H]+;95.0489:[C6H7O]+;95.0852:[C7H12-H]+;97.0641:[C6H9O]+;97.1015:[C7H12]+H+;101.0591:[C5H9O2]+;107.0494:[C7H8O-H]+;107.0854:[C8H13-2H]+;109.1001:[C8H13]+;111.0801:[C7H8O+2H]+H+;111.1176:[C8H15]+;113.0598:[C6H10O2-H]+;115.074:[C6H11O2]+;121.1012:[C9H15-2H]+;123.1159:[C9H16-H]+;127.0758:[C7H11O2]+;133.1006:[C10H15-2H]+;135.0789:[C9H12O-H]+;135.1168:[C10H15]+;137.1328:[C10H18-H]+;147.1157:[C11H17-2H]+;149.1313:[C11H17]+;160.0881:[C11H14O-2H]+;161.0957:[C11H14O-H]+;163.1116:[C11H14O]+H+;163.1487:[C12H19]+;175.1108:[C12H16O-H]+;176.1155:[C12H16O]+;177.127:[C12H16O]+H+;205.197:[C15H26-H]+;229.1564:[C16H22O-H]+;305.2346:[C20H30O2+2H]+H+;307.2484:[C23H33-2H]+;323.2265:[C23H33O-2H]+;325.2586:[C23H33O]+;341.2354:[C23H34O2-H]+;343.2696:[C23H35O2]+;344.269:[C23H35O2]+H+;383.33:[C27H42O]+H+;384.3334:[C27H42O+H]+H+ UHFFFAOYSA CEDAPFOMKGAKTI 554.9881358312211 67.0532_61.9;69.0689_48.6;71.0846_38.0;79.0541_38.0;81.0696_219.8;83.0849_119.9;85.065_59.3;85.0997_60.6;87.0805_30.6;93.0694_93.2;95.0489_30.0;95.0852_353.0;97.0641_73.3;97.1015_47.3;101.0591_53.9;107.0494_55.9;107.0854_199.8;109.1001_113.2;111.0801_32.0;111.1176_44.0;113.0598_226.4;115.074_33.3;121.1012_99.9;123.1159_38.6;127.0758_73.3;133.1006_79.9;135.0789_36.6;135.1168_73.3;137.1328_28.6;147.1157_93.2;149.1313_45.3;160.0881_38.0;161.0957_66.6;163.1116_38.6;163.1487_29.3;175.1108_99.9;176.1155_38.0;177.127_38.0;205.197_46.0;229.1564_44.6;305.2346_26.6;307.2484_126.5;323.2265_159.8;325.2586_153.2;341.2354_619.4;343.2696_139.9;344.269_43.3;383.33_86.6;384.3334_66.6 49 108 1669 1669_CNP0134631 1.0 0.8461605447810314 InChI=1S/C27H44O2/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(28)15-19(26)16-24(25)29/h15,17-18,21-25,29H,6-14,16H2,1-5H3 1244.0;796.0;348.0;1244.0;1044.0;1044.0;1044.0;1392.0;348.0;1539.0;1244.0;1144.0;1056.0;1044.0;1392.0;796.0;1392.0;1539.0;796.0;908.0;1244.0;708.0;1044.0;1392.0;1044.0;796.0;1492.0;348.0;348.0;1244.0;1492.0;1044.0;1056.0;1492.0;1244.0;1156.0;1044.0;1044.0;360.0;460.0;1244.0;1056.0;1056.0;1244.0;1044.0;1056.0;1156.0;1244.0 2 67.0532:[C]([C])[C]([C])[C];69.0689:[C]([C][C])[C][C];71.0846:[C]([C])[C]([C])[C];79.0541:[C]1[C][C][C]([C])[C]1;81.0696:[C]1[C][C][C]([C])[C]1;83.0849:[C]([C])[C]([C])[C][C];85.065:[C]([C])[C][C]([C])[O];85.0997:[C]([C][C])[C]([C])[C];91.0538:[C]1[C][C][C]=[C][C]1[C];93.0694:[C]1[C][C]C([C])([C])[C]1;95.0489:[C]1[C]C([C]=[C][C]1)=O;95.0852:[C]1[C][C]C([C])([C])[C]1;97.0641:[C]([C][C]=O)[C]([C])[C];97.1015:[C]([C][C][C][C])[C][C];105.0698:[C]1[C][C][C]=C([C])[C]1[C];107.0494:[C]1[C]C([C]=[C][C]1[C])=O;107.0854:[C]1[C][C]([C][C])[C]([C])[C]1;109.1001:[C]1[C][C]([C][C])[C]([C])[C]1;111.0801:C(=[C])([C][C][O])[C]([C])[C];111.1176:[C]([C][C][C]([C])[C])[C][C];113.0598:[C](=[C]C([C])=O)[C][C][O];121.1012:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;123.1159:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;127.0758:[C][C]C([C]=[C][C][C][O])=O;133.1006:[C]1[C][C]C2([C])[C][C][C][C][C]12;135.0789:[C]1[C]C([C]=C([C][C])[C]1[C])=O;135.1168:[C]1[C][C]C2([C])[C][C][C][C][C]12;137.1328:[C]([C])[C]([C])[C]1[C][C][C][C]1[C];149.1313:[C]([C])[C]([C])[C]1[C][C][C]C1([C])[C];160.0881:[C]1[C]C([C]=C2[C][C][C][C]C12[C])=O;161.0957:[C]1[C]C([C]=C2[C][C][C][C]C12[C])=O;163.1116:[C]1[C][C]C2([C])[C][C][C][C]([C]12)[C][O];163.1487:[C]1[C][C]([C][C])C2([C])[C][C][C][C][C]12;175.1108:[C]1[C]C([C]=C2[C][C][C][C]([C])C12[C])=O;176.1155:[C]1[C]C([C]=C2[C][C][C][C]([C])C12[C])=O;177.127:[C]1[C][C]C2([C])[C][C][C][C]([C]12)[C]([C])[O];205.197:[C][C][C][C]([C])[C]1[C][C][C]2[C][C][C][C]C12[C];229.1564:[C]1[C]C([C]=C2[C][C][C]3[C][C]([C])[C][C][C]3C12[C])=O;305.2346:[C]([C][C][C]([C])[C]1[C][C][C]([C][C]([C][C]=[C][C]=O)[O])[C]1[C])[C]([C])[C];323.2265:[C]([C])[C]([C])[C]1[C][C][C]2[C]3[C]([C][C]C12[C])C4([C])[C][C]C([C]=C4[C][C]3)=O;325.2586:[C]([C])[C]([C])[C]1[C][C][C]2[C]3[C]([C][C]C12[C])C4([C])[C][C]C([C]=C4[C][C]3)=O;341.2354:[C][C][C][C][C]1[C][C][C]2[C]3[C]([C][C]C12[C])C4([C])[C][C]C([C]=C4[C][C]3[O])=O;343.2696:[C]([C])[C]([C])[C]1[C][C][C]2[C]3[C]([C][C]C12[C])C4([C])[C][C]C([C]=C4[C][C]3[O])=O;344.269:[C]([C])[C]([C])[C]1[C][C][C]2[C]3[C]([C][C]C12[C])C4([C])[C][C]C([C]=C4[C][C]3[O])=O;349.3481:[C]([C][C][C]([C])[C]([C])C1([C])[C][C][C]([C]([C]1[C])[C]([C])[O])[C]([C])[C][C])[C]([C])[C];355.3214:[C]([C][C][C]([C])[C]1[C][C][C]2[C]3[C]([C][C]C12[C])C([C])([C][C])C(=[C])[C][C]3)[C]([C])[C];383.33:[C]([C][C][C]([C])[C]1[C][C][C]2[C]3[C]([C][C]C12[C])C4([C])[C][C]C([C]=C4[C][C]3)=O)[C]([C])[C];384.3334:[C]([C][C][C]([C])[C]1[C][C][C]2[C]3[C]([C][C]C12[C])C4([C])[C][C]C([C]=C4[C][C]3)=O)[C]([C])[C] 400.334130648 CNP0111476 C27H44O2 67.0532:[C5H9-2H]+;69.0689:[C5H10-H]+;71.0846:[C5H11]+;79.0541:[C6H9-2H]+;81.0696:[C6H9]+;83.0849:[C6H11]+;85.065:[C5H8O]+H+;85.0997:[C6H13]+;91.0538:[C7H8-H]+;93.0694:[C7H11-2H]+;95.0489:[C6H5O+H]+H+;95.0852:[C7H11]+;97.0641:[C6H8O]+H+;97.1015:[C7H14-H]+;105.0698:[C8H10-H]+;107.0494:[C7H8O-H]+;107.0854:[C8H13-2H]+;109.1001:[C8H13]+;111.0801:[C7H10O]+H+;111.1176:[C8H15]+;113.0598:[C6H7O2+H]+H+;121.1012:[C9H15-2H]+;123.1159:[C9H15]+;127.0758:[C7H9O2+H]+H+;133.1006:[C10H15-2H]+;135.0789:[C9H9O+H]+H+;135.1168:[C10H15]+;137.1328:[C10H17]+;149.1313:[C11H19-2H]+;160.0881:[C11H12O]+;161.0957:[C11H12O]+H+;163.1116:[C11H17O-2H]+;163.1487:[C12H19]+;175.1108:[C12H14O]+H+;176.1155:[C12H14O+H]+H+;177.127:[C12H19O-2H]+;205.197:[C15H25]+;229.1564:[C16H20O]+H+;305.2346:[C20H32O2]+H+;323.2265:[C23H33O-2H]+;325.2586:[C23H33O]+;341.2354:[C23H34O2-H]+;343.2696:[C23H35O2]+;344.269:[C23H35O2]+H+;349.3481:[C24H43O+H]+H+;355.3214:[C26H42]+H+;383.33:[C27H42O]+H+;384.3334:[C27H42O+H]+H+ UHFFFAOYSA IOIZWEJGGCZDOL 552.4584113561945 67.0532_61.9;69.0689_48.6;71.0846_38.0;79.0541_38.0;81.0696_219.8;83.0849_119.9;85.065_59.3;85.0997_60.6;91.0538_106.6;93.0694_93.2;95.0489_30.0;95.0852_353.0;97.0641_73.3;97.1015_47.3;105.0698_93.2;107.0494_55.9;107.0854_199.8;109.1001_113.2;111.0801_32.0;111.1176_44.0;113.0598_226.4;121.1012_99.9;123.1159_38.6;127.0758_73.3;133.1006_79.9;135.0789_36.6;135.1168_73.3;137.1328_28.6;149.1313_45.3;160.0881_38.0;161.0957_66.6;163.1116_38.6;163.1487_29.3;175.1108_99.9;176.1155_38.0;177.127_38.0;205.197_46.0;229.1564_44.6;305.2346_26.6;323.2265_159.8;325.2586_153.2;341.2354_619.4;343.2696_139.9;344.269_43.3;349.3481_51.3;355.3214_44.6;383.33_86.6;384.3334_66.6 48 108 1669 1669_CNP0111476 0.9832319796878802 0.8396926383386115 InChI=1S/C27H44O2/c1-18(2)6-5-7-19(3)23-10-11-24-22-9-8-20-16-21(29)12-15-27(20,17-28)25(22)13-14-26(23,24)4/h8,17-19,21-25,29H,5-7,9-16H2,1-4H3 1244.0;796.0;348.0;1244.0;1044.0;1044.0;1492.0;348.0;1856.0;1244.0;1392.0;1044.0;1308.0;796.0;1492.0;1244.0;1244.0;1044.0;1144.0;1044.0;1392.0;1492.0;1244.0;1044.0;1060.0;1244.0;1056.0;1044.0;1044.0;1244.0;1044.0;1056.0;1056.0;1044.0;1044.0;1056.0;1144.0;1044.0;1492.0;1044.0;1044.0;1508.0;908.0;708.0;796.0;348.0;348.0;808.0;360.0;460.0 2 67.0532:[C]([C])[C]([C])[C];69.0689:[C]([C][C])[C][C];71.0846:[C]([C])[C]([C])[C];79.0541:[C]1[C][C][C]([C])[C]1;81.0696:[C]1[C][C][C]([C])[C]1;83.0849:[C]([C])[C]([C])[C][C];85.065:[C](=[C])[C][C]([C])[O];85.0997:[C]([C][C])[C]([C])[C];87.0805:[C][C][C]([C][C])[O];93.0694:[C]1[C][C]C([C])([C])[C]1;95.0489:[C][C]=[C][C]([C])[C]=O;95.0852:[C]1[C][C]C([C])([C])[C]1;97.0641:[C]1[C][C]([C][C][C]1)[O];97.1015:[C]([C][C][C][C])[C][C];101.0591:[C]([C][C][O])[C][C]=O;107.0494:[C]1[C][C]([C]C(=[C])[C]1)[O];107.0854:[C]1[C][C]([C][C])[C]([C])[C]1;109.1001:[C]1[C][C]([C][C])[C]([C])[C]1;111.0801:[C]1[C][C]([C]C(=[C])[C]1)[O];111.1176:[C]([C][C][C]([C])[C])[C][C];113.0598:[C]([C][C]([C])[O])[C][C]=O;115.074:[C]([C][C]([C])[O])[C][C]=O;121.1012:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;123.1159:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;127.0758:[C]1[C][C]([C][C][C]1[C]=O)[O];133.1006:[C]1[C][C]C2([C])[C][C][C][C][C]12;135.0789:[C][C]=C1[C][C][C][C][C]1[C]=O;135.1168:[C]1[C][C]C2([C])[C][C][C][C][C]12;137.1328:[C]([C])[C]([C])[C]1[C][C][C][C]1[C];147.1157:[C]1[C][C]C2([C])[C][C][C][C]([C])[C]12;149.1313:[C]1[C][C]C2([C])[C][C][C][C]([C])[C]12;160.0881:[C]1[C]=C2[C][C][C][C]C2([C]=O)[C][C]1;161.0957:[C]1[C]=C2[C][C][C][C]C2([C]=O)[C][C]1;163.1116:[C]1[C]=C2[C][C]([C][C][C]2[C]([C])[C]1)[O];163.1487:[C]1[C][C]([C][C])C2([C])[C][C][C][C][C]12;175.1108:[C]1[C]=C2[C][C][C][C]C2([C]=O)[C]([C])[C]1;176.1155:[C]1[C]=C2[C][C]([C][C][C]2[C]([C][C])[C]1)[O];177.127:[C]1[C]=C2[C][C]([C][C][C]2[C]([C][C])[C]1)[O];201.1258:[C]1[C]=C([C])C([C])([C]=O)[C]2[C][C][C]([C])[C][C]12;205.197:[C]([C])[C]([C])[C]1[C][C][C]2[C]([C])[C][C][C]C12[C];229.1564:[C]1[C]=[C]C([C])([C]=O)[C]2[C][C]C3([C])[C][C][C][C]3[C]12;305.2346:[C]1[C][C]([C]([C])[C])C2([C])[C][C][C]([C][C]12)C3([C][C][C]([C][C]3)[O])[C]=O;323.2265:[C]([C])[C]([C])[C]1[C][C][C]2[C]3[C][C]=C4[C][C][C][C]C4([C]=O)[C]3[C][C]C12[C];325.2586:[C]([C])[C]([C])[C]1[C][C][C]2[C]3[C][C]=C4[C][C][C][C]C4([C]=O)[C]3[C][C]C12[C];341.2354:[C][C][C][C][C]1[C][C][C]2[C]3[C][C]=C4[C][C]([C][C]C4([C]=O)[C]3[C][C]C12[C])[O];343.2696:[C]([C])[C]([C])[C]1[C][C][C]2[C]3[C][C]=C4[C][C]([C][C]C4([C]=O)[C]3[C][C]C12[C])[O];344.269:[C]([C])[C]([C])[C]1[C][C][C]2[C]3[C][C]=C4[C][C]([C][C]C4([C]=O)[C]3[C][C]C12[C])[O];355.3214:[C]([C][C][C]([C])[C]1[C][C][C]2[C]3[C][C]=C4[C][C][C][C][C]4[C]3[C][C]C12[C])[C]([C])[C];383.33:[C]([C][C][C]([C])[C]1[C][C][C]2[C]3[C][C]=C4[C][C][C][C]C4([C]=O)[C]3[C][C]C12[C])[C]([C])[C];384.3334:[C]([C][C][C]([C])[C]1[C][C][C]2[C]3[C][C]=C4[C][C][C][C]C4([C]=O)[C]3[C][C]C12[C])[C]([C])[C] 400.334130648 CNP0282117 C27H44O2 67.0532:[C5H9-2H]+;69.0689:[C5H10-H]+;71.0846:[C5H11]+;79.0541:[C6H9-2H]+;81.0696:[C6H9]+;83.0849:[C6H11]+;85.065:[C5H7O+H]+H+;85.0997:[C6H13]+;87.0805:[C5H8O+2H]+H+;93.0694:[C7H11-2H]+;95.0489:[C6H6O]+H+;95.0852:[C7H11]+;97.0641:[C6H8O]+H+;97.1015:[C7H14-H]+;101.0591:[C5H7O2+H]+H+;107.0494:[C7H9O-2H]+;107.0854:[C8H13-2H]+;109.1001:[C8H13]+;111.0801:[C7H9O+H]+H+;111.1176:[C8H15]+;113.0598:[C6H9O2]+;115.074:[C6H9O2+H]+H+;121.1012:[C9H15-2H]+;123.1159:[C9H15]+;127.0758:[C7H9O2+H]+H+;133.1006:[C10H15-2H]+;135.0789:[C9H10O]+H+;135.1168:[C10H15]+;137.1328:[C10H17]+;147.1157:[C11H17-2H]+;149.1313:[C11H17]+;160.0881:[C11H12O]+;161.0957:[C11H12O]+H+;163.1116:[C11H15O]+;163.1487:[C12H19]+;175.1108:[C12H14O]+H+;176.1155:[C12H17O-H]+;177.127:[C12H17O]+;201.1258:[C14H18O-H]+;205.197:[C15H25]+;229.1564:[C16H21O]+;305.2346:[C20H30O2+2H]+H+;323.2265:[C23H33O-2H]+;325.2586:[C23H33O]+;341.2354:[C23H34O2-H]+;343.2696:[C23H35O2]+;344.269:[C23H35O2]+H+;355.3214:[C26H41+H]+H+;383.33:[C27H42O]+H+;384.3334:[C27H42O+H]+H+ UHFFFAOYSA OZJGJSHDHAGQJH 548.235513774856 67.0532_61.9;69.0689_48.6;71.0846_38.0;79.0541_38.0;81.0696_219.8;83.0849_119.9;85.065_59.3;85.0997_60.6;87.0805_30.6;93.0694_93.2;95.0489_30.0;95.0852_353.0;97.0641_73.3;97.1015_47.3;101.0591_53.9;107.0494_55.9;107.0854_199.8;109.1001_113.2;111.0801_32.0;111.1176_44.0;113.0598_226.4;115.074_33.3;121.1012_99.9;123.1159_38.6;127.0758_73.3;133.1006_79.9;135.0789_36.6;135.1168_73.3;137.1328_28.6;147.1157_93.2;149.1313_45.3;160.0881_38.0;161.0957_66.6;163.1116_38.6;163.1487_29.3;175.1108_99.9;176.1155_38.0;177.127_38.0;201.1258_28.0;205.197_46.0;229.1564_44.6;305.2346_26.6;323.2265_159.8;325.2586_153.2;341.2354_619.4;343.2696_139.9;344.269_43.3;355.3214_44.6;383.33_86.6;384.3334_66.6 50 108 1669 1669_CNP0282117 0.9907406137577656 0.83537543911837 InChI=1S/C27H44O2/c1-17(2)7-6-8-18(3)21-9-10-22-20-16-25(29)24-15-19(28)11-13-27(24,5)23(20)12-14-26(21,22)4/h6,8,17-19,21,23-25,28-29H,7,9-16H2,1-5H3 796.0;696.0;612.0;1244.0;1044.0;348.0;1392.0;448.0;1492.0;1256.0;1056.0;1244.0;796.0;1044.0;696.0;1392.0;1856.0;1244.0;1044.0;796.0;348.0;1656.0;1392.0;1772.0;1244.0;796.0;1044.0;1044.0;1856.0;1144.0;796.0;1244.0;1044.0;1144.0;1244.0;1520.0;1320.0;1144.0;1244.0;1244.0;1144.0;1044.0;1244.0;960.0;1156.0;896.0;908.0;708.0;796.0;348.0;348.0;360.0;460.0 2 67.0532:[C]([C]=[C])[C][C];69.0689:[C]([C]=[C])[C][C];71.0846:[C]([C])[C]([C])[C];79.0541:[C](=[C])[C]([C])[C][C];81.0696:[C](=[C])[C]([C])[C][C];83.0849:[C]([C]=[C])[C]([C])[C];85.065:[C]([C][C][O])[C][C];85.0997:[C]([C]=[C])[C]([C])[C];87.0805:[C]([C][C][O])[C][C];91.0538:[C]1[C][C][C][C][C]1[C];93.0694:[C]1[C][C][C][C][C]1[C];95.0489:[C]1[C][C]([C][C][C]1)[O];95.0852:[C]([C]=[C][C][C])[C][C];97.0641:[C]1[C][C]([C][C][C]1)[O];97.1015:[C]([C]=[C][C][C])[C][C];101.0591:[C]([C])([C][C][C][O])[O];107.0494:[C]1[C][C]([C][C]([C])[C]1)[O];107.0854:[C]([C]=[C][C]([C])[C])[C][C];109.1001:[C]([C]=[C][C]([C])[C])[C][C];111.0801:[C]1[C][C]([C][C][C]1[C])[O];111.1176:[C]([C]=[C][C][C])[C]([C])[C];113.0598:[C]([C][C][C]([C][C])[O])[O];115.074:[C]([C])([C][C][C]([C])[O])[O];119.0854:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;121.1012:[C]([C]=[C][C]([C])[C][C])[C][C];123.1159:[C]([C]=[C][C]([C])[C])[C]([C])[C];127.0758:[C]1[C][C]([C][C]([C][O])[C]1)[O];133.1006:[C]1[C][C]C2([C])[C][C][C][C]=C12;135.0789:[C]1[C][C]([C]([C])C([C])([C])[C]1)[O];135.1168:[C]1[C][C]C2([C])[C][C][C][C]=C12;137.1328:[C]([C]=[C][C]([C])[C][C])[C]([C])[C];145.1001:[C]1[C][C]C2([C])[C][C][C]C([C])=C12;147.1157:[C]1[C][C]C2([C])[C][C][C]C([C])=C12;149.1313:[C]1[C][C]C2([C])[C][C][C]C([C])=C12;159.115:[C]1[C][C]([C][C])C2([C])[C][C][C][C]=C12;161.0957:[C]1[C][C][C][C]2[C]([C][C][C]C12[C])[O];163.1116:[C]1[C][C][C][C]2[C]([C][C][C]C12[C])[O];163.1487:[C]1[C][C]([C][C])C2([C])[C][C][C][C]=C12;173.131:[C]1[C][C]([C][C])C2([C])[C][C][C]C([C])=C12;175.1108:[C]1[C][C]C2([C])[C][C][C]C([C][C][O])=C12;176.1155:[C]1[C][C]C2([C])[C][C][C]C([C][C][O])=C12;177.127:[C]1[C][C]C2([C])[C][C][C]C([C][C][O])=C12;199.1466:[C](=[C])[C]([C])[C]1[C][C]C2=C([C])[C][C][C]C12[C];205.197:[C]([C]=[C][C]([C])[C]1[C][C][C]C1([C])[C])[C]([C])[C];229.1564:[C]1[C][C][C][C]2[C]([C]C3=[C][C]([C])[C][C][C]3C12[C])[O];305.2346:[C]1[C][C]([C])C2([C])[C][C][C]3C([C][C]([C]4[C][C]([C][C]C34[C])[O])[O])=C12;323.2265:[C](=[C])[C]([C])[C]1[C][C]C2=C3[C][C]([C]4[C][C][C][C]C4([C])[C]3[C][C]C12[C])[O];325.2586:[C](=[C])[C]([C])[C]1[C][C]C2=C3[C][C]([C]4[C][C][C][C]C4([C])[C]3[C][C]C12[C])[O];341.2354:[C][C]=[C][C][C]1[C][C]C2=C3[C][C]([C]4[C][C]([C][C]C4([C])[C]3[C][C]C12[C])[O])[O];343.2696:[C](=[C])[C]([C])[C]1[C][C]C2=C3[C][C]([C]4[C][C]([C][C]C4([C])[C]3[C][C]C12[C])[O])[O];344.269:[C](=[C])[C]([C])[C]1[C][C]C2=C3[C][C]([C]4[C][C]([C][C]C4([C])[C]3[C][C]C12[C])[O])[O];383.33:[C]([C]=[C][C]([C])[C]1[C][C]C2=C3[C][C]([C]4[C][C][C][C]C4([C])[C]3[C][C]C12[C])[O])[C]([C])[C];384.3334:[C]([C]=[C][C]([C])[C]1[C][C]C2=C3[C][C]([C]4[C][C][C][C]C4([C])[C]3[C][C]C12[C])[O])[C]([C])[C] 400.334130648 CNP0321207 C27H44O2 67.0532:[C5H8-H]+;69.0689:[C5H8]+H+;71.0846:[C5H10]+H+;79.0541:[C6H9-2H]+;81.0696:[C6H9]+;83.0849:[C6H11]+;85.065:[C5H9O]+;85.0997:[C6H11+H]+H+;87.0805:[C5H9O+H]+H+;91.0538:[C7H9-2H]+;93.0694:[C7H9]+;95.0489:[C6H9O-2H]+;95.0852:[C7H12-H]+;97.0641:[C6H9O]+;97.1015:[C7H12]+H+;101.0591:[C5H9O2]+;107.0494:[C7H9O-2H]+;107.0854:[C8H13-2H]+;109.1001:[C8H13]+;111.0801:[C7H12O-H]+;111.1176:[C8H15]+;113.0598:[C6H9O2]+;115.074:[C6H11O2]+;119.0854:[C9H13-2H]+;121.1012:[C9H15-2H]+;123.1159:[C9H16-H]+;127.0758:[C7H11O2]+;133.1006:[C10H13]+;135.0789:[C9H13O-2H]+;135.1168:[C10H13+H]+H+;137.1328:[C10H18-H]+;145.1001:[C11H15-2H]+;147.1157:[C11H15]+;149.1313:[C11H15+H]+H+;159.115:[C12H17-2H]+;161.0957:[C11H15O-2H]+;163.1116:[C11H15O]+;163.1487:[C12H17+H]+H+;173.131:[C13H19-2H]+;175.1108:[C12H17O-2H]+;176.1155:[C12H17O-H]+;177.127:[C12H17O]+;199.1466:[C15H21-2H]+;205.197:[C15H25]+;229.1564:[C16H22O-H]+;305.2346:[C20H30O2+2H]+H+;323.2265:[C23H33O-2H]+;325.2586:[C23H33O]+;341.2354:[C23H34O2-H]+;343.2696:[C23H35O2]+;344.269:[C23H35O2]+H+;383.33:[C27H42O]+H+;384.3334:[C27H42O+H]+H+ UHFFFAOYSA XMCGXKSKUMSGOT 545.4168134260469 67.0532_61.9;69.0689_48.6;71.0846_38.0;79.0541_38.0;81.0696_219.8;83.0849_119.9;85.065_59.3;85.0997_60.6;87.0805_30.6;91.0538_106.6;93.0694_93.2;95.0489_30.0;95.0852_353.0;97.0641_73.3;97.1015_47.3;101.0591_53.9;107.0494_55.9;107.0854_199.8;109.1001_113.2;111.0801_32.0;111.1176_44.0;113.0598_226.4;115.074_33.3;119.0854_79.9;121.1012_99.9;123.1159_38.6;127.0758_73.3;133.1006_79.9;135.0789_36.6;135.1168_73.3;137.1328_28.6;145.1001_38.0;147.1157_93.2;149.1313_45.3;159.115_56.6;161.0957_66.6;163.1116_38.6;163.1487_29.3;173.131_30.0;175.1108_99.9;176.1155_38.0;177.127_38.0;199.1466_41.3;205.197_46.0;229.1564_44.6;305.2346_26.6;323.2265_159.8;325.2586_153.2;341.2354_619.4;343.2696_139.9;344.269_43.3;383.33_86.6;384.3334_66.6 53 108 1669 1669_CNP0321207 0.9755983788773591 0.8228436121439968 InChI=1S/C27H44O2/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(28)15-19(26)16-24(25)29/h6,8,17-21,23-24,28-29H,7,9-16H2,1-5H3 796.0;696.0;612.0;1244.0;1044.0;348.0;1392.0;448.0;1492.0;1156.0;1244.0;796.0;1044.0;696.0;1392.0;1156.0;1044.0;796.0;348.0;1656.0;1392.0;1772.0;1244.0;796.0;1656.0;1044.0;1256.0;1144.0;796.0;1408.0;1308.0;1244.0;1244.0;1044.0;1144.0;1408.0;1244.0;1144.0;1044.0;1244.0;960.0;1156.0;896.0;908.0;708.0;796.0;348.0;348.0;360.0;460.0 2 67.0532:[C]([C]=[C])[C][C];69.0689:[C]([C]=[C])[C][C];71.0846:[C]([C])[C]([C])[C];79.0541:[C](=[C])[C]([C])[C][C];81.0696:[C](=[C])[C]([C])[C][C];83.0849:[C]([C]=[C])[C]([C])[C];85.065:[C]([C][C]([C])[O])[C];85.0997:[C]([C]=[C])[C]([C])[C];87.0805:[C]([C][C]([C])[O])[C];93.0694:[C]1[C][C][C][C][C]1[C];95.0489:[C]1[C][C]([C][C][C]1)[O];95.0852:[C]([C]=[C][C][C])[C][C];97.0641:[C]1[C][C]([C][C][C]1)[O];97.1015:[C]([C]=[C][C][C])[C][C];101.0591:[C]([C][C][O])[C][C][O];107.0854:[C]1[C][C][C][C]([C])[C]1[C];109.1001:[C]([C]=[C][C]([C])[C])[C][C];111.0801:[C]1[C][C]([C][C][C]1[C])[O];111.1176:[C]([C]=[C][C][C])[C]([C])[C];113.0598:[C]([C][C][O])[C][C]([C])[O];115.074:[C]([C][C]([C])[O])[C][C][O];119.0854:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;121.1012:[C]([C]=[C][C]([C])[C][C])[C][C];123.1159:[C]([C]=[C][C]([C])[C])[C]([C])[C];127.0758:[C]([C][C]([C])[O])[C][C]([C])[O];133.1006:[C]1[C][C]C2([C])[C][C][C][C]=C12;135.0789:[C]1[C][C][C][C]([C][C][O])[C]1[C];135.1168:[C]1[C][C]C2([C])[C][C][C][C]=C12;137.1328:[C]([C]=[C][C]([C])[C][C])[C]([C])[C];147.1157:[C](=[C])[C]([C])[C]1[C][C][C]C1([C])[C];149.1313:[C](=[C])[C]([C])[C]1[C][C][C]C1([C])[C];159.115:[C]1[C][C]([C][C])C2([C])[C][C][C][C]=C12;161.0957:[C]1[C][C]C2([C])[C][C][C]C(=C12)[C][O];163.1116:[C]1[C][C]C2([C])[C][C][C]C(=C12)[C][O];163.1487:[C]1[C][C]([C][C])C2([C])[C][C][C][C]=C12;173.131:[C]1[C][C]([C]([C])[C])C2([C])[C][C][C][C]=C12;175.1108:[C]1[C][C]C2([C])[C][C][C]C(=C12)[C]([C])[O];176.1155:[C]1[C][C]C2([C])[C][C][C]C(=C12)[C]([C])[O];177.127:[C]1[C][C]C2([C])[C][C][C]C(=C12)[C]([C])[O];199.1466:[C][C]=[C][C]([C])[C]1[C][C]C2=[C][C][C][C]C12[C];205.197:[C]([C]=[C][C]([C])[C]1[C][C][C]C1([C])[C])[C]([C])[C];229.1564:[C]1[C][C][C][C]2[C][C](C3=[C][C]([C])[C][C][C]3C12[C])[O];305.2346:[C]1[C][C]([C])C2([C])[C][C][C]3C(=C12)[C]([C][C]4[C][C]([C][C]C43[C])[O])[O];323.2265:[C](=[C])[C]([C])[C]1[C][C]C2=C3[C]([C][C]C12[C])C4([C])[C][C][C][C][C]4[C][C]3[O];325.2586:[C](=[C])[C]([C])[C]1[C][C]C2=C3[C]([C][C]C12[C])C4([C])[C][C][C][C][C]4[C][C]3[O];341.2354:[C][C]=[C][C][C]1[C][C]C2=C3[C]([C][C]C12[C])C4([C])[C][C][C]([C][C]4[C][C]3[O])[O];343.2696:[C](=[C])[C]([C])[C]1[C][C]C2=C3[C]([C][C]C12[C])C4([C])[C][C][C]([C][C]4[C][C]3[O])[O];344.269:[C](=[C])[C]([C])[C]1[C][C]C2=C3[C]([C][C]C12[C])C4([C])[C][C][C]([C][C]4[C][C]3[O])[O];383.33:[C]([C]=[C][C]([C])[C]1[C][C]C2=C3[C]([C][C]C12[C])C4([C])[C][C][C][C][C]4[C][C]3[O])[C]([C])[C];384.3334:[C]([C]=[C][C]([C])[C]1[C][C]C2=C3[C]([C][C]C12[C])C4([C])[C][C][C][C][C]4[C][C]3[O])[C]([C])[C] 400.334130648 CNP0280579 C27H44O2 67.0532:[C5H8-H]+;69.0689:[C5H8]+H+;71.0846:[C5H10]+H+;79.0541:[C6H9-2H]+;81.0696:[C6H9]+;83.0849:[C6H11]+;85.065:[C5H9O]+;85.0997:[C6H11+H]+H+;87.0805:[C5H9O+H]+H+;93.0694:[C7H10-H]+;95.0489:[C6H9O-2H]+;95.0852:[C7H12-H]+;97.0641:[C6H9O]+;97.1015:[C7H12]+H+;101.0591:[C5H9O2]+;107.0854:[C8H12-H]+;109.1001:[C8H13]+;111.0801:[C7H12O-H]+;111.1176:[C8H15]+;113.0598:[C6H9O2]+;115.074:[C6H11O2]+;119.0854:[C9H13-2H]+;121.1012:[C9H15-2H]+;123.1159:[C9H16-H]+;127.0758:[C7H11O2]+;133.1006:[C10H13]+;135.0789:[C9H13O-2H]+;135.1168:[C10H13+H]+H+;137.1328:[C10H18-H]+;147.1157:[C11H16-H]+;149.1313:[C11H16]+H+;159.115:[C12H17-2H]+;161.0957:[C11H15O-2H]+;163.1116:[C11H15O]+;163.1487:[C12H17+H]+H+;173.131:[C13H18-H]+;175.1108:[C12H17O-2H]+;176.1155:[C12H17O-H]+;177.127:[C12H17O]+;199.1466:[C15H21-2H]+;205.197:[C15H25]+;229.1564:[C16H22O-H]+;305.2346:[C20H30O2+2H]+H+;323.2265:[C23H33O-2H]+;325.2586:[C23H33O]+;341.2354:[C23H34O2-H]+;343.2696:[C23H35O2]+;344.269:[C23H35O2]+H+;383.33:[C27H42O]+H+;384.3334:[C27H42O+H]+H+ UHFFFAOYSA AVFWODJEHWOSGS 537.234780755823 67.0532_61.9;69.0689_48.6;71.0846_38.0;79.0541_38.0;81.0696_219.8;83.0849_119.9;85.065_59.3;85.0997_60.6;87.0805_30.6;93.0694_93.2;95.0489_30.0;95.0852_353.0;97.0641_73.3;97.1015_47.3;101.0591_53.9;107.0854_199.8;109.1001_113.2;111.0801_32.0;111.1176_44.0;113.0598_226.4;115.074_33.3;119.0854_79.9;121.1012_99.9;123.1159_38.6;127.0758_73.3;133.1006_79.9;135.0789_36.6;135.1168_73.3;137.1328_28.6;147.1157_93.2;149.1313_45.3;159.115_56.6;161.0957_66.6;163.1116_38.6;163.1487_29.3;173.131_30.0;175.1108_99.9;176.1155_38.0;177.127_38.0;199.1466_41.3;205.197_46.0;229.1564_44.6;305.2346_26.6;323.2265_159.8;325.2586_153.2;341.2354_619.4;343.2696_139.9;344.269_43.3;383.33_86.6;384.3334_66.6 50 108 1669 1669_CNP0280579 0.954219815553804 0.8215716264039629 InChI=1S/C27H44O2/c1-18(2)7-6-8-20(4)24-13-14-25-23(26(29)15-16-27(24,25)5)12-10-21-17-22(28)11-9-19(21)3/h9,11,17-18,20,23-26,28-29H,6-8,10,12-16H2,1-5H3 1244.0;796.0;348.0;1244.0;1044.0;1044.0;1044.0;348.0;1144.0;808.0;1244.0;896.0;1044.0;1244.0;796.0;808.0;348.0;1244.0;1044.0;1044.0;1044.0;708.0;808.0;1244.0;1044.0;2020.0;1056.0;348.0;1244.0;1044.0;1244.0;1056.0;1056.0;1256.0;1244.0;1056.0;1156.0;1256.0;1244.0;1044.0;1572.0;908.0;708.0;796.0;348.0;348.0;1684.0;360.0;460.0 2 67.0532:[C]([C])[C]([C])[C];69.0689:[C]([C][C])[C][C];71.0846:[C]([C])[C]([C])[C];79.0541:[C]1[C][C][C]([C])[C]1;81.0696:[C]1[C][C][C]([C])[C]1;83.0849:[C]([C])[C]([C])[C][C];85.065:[C][C][C]([C][C])[O];85.0997:[C]([C][C])[C]([C])[C];87.0805:[C][C][C]([C][C])[O];91.0538:[c]1[c]c([C])[c][c][c]1;93.0694:[C]1[C][C]C([C])([C])[C]1;95.0489:[c]1[c][c][c][c]c1[O];95.0852:[C]1[C][C]C([C])([C])[C]1;97.0641:[C]([C])[C][C]([C][C])[O];97.1015:[C]([C][C][C][C])[C][C];105.0698:[c]1[c]c([C])c([C])[c][c]1;107.0494:[c]1[c]c([C])[c][c]c1[O];107.0854:[C]1[C][C]([C][C])[C]([C])[C]1;109.1001:[C]1[C][C]([C][C])[C]([C])[C]1;111.0801:[C]1[C][C]([C][C][C]1[C])[O];111.1176:[C]([C][C][C]([C])[C])[C][C];117.0708:[c]1[c]c([C])c([C][C])[c][c]1;119.0854:[c]1[c]c([C])c([C][C])[c][c]1;121.1012:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;123.1159:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;127.0758:[C]([C][c][c][c][O])[C][C][O];129.0688:[c]1[c]c([C])c([C][C][C])[c][c]1;135.0789:[c]1[c]c([C])c([C][C])[c]c1[O];135.1168:[C]([C])[C]([C])[C]1[C][C][C][C]1[C];137.1328:[C]([C])[C]([C])[C]1[C][C][C][C]1[C];149.1313:[C]([C])[C]([C])[C]1[C][C][C]C1([C])[C];160.0881:[c]1[c]c([C])c([C][C][C][C][O])[c][c]1;161.0957:[c]1[c]c([C])c([C][C][C][C][O])[c][c]1;163.1116:[c]1[c]c([C])c([C][C][C][C][O])[c][c]1;163.1487:[C]([C])[C]([C])[C]1[C][C][C]C1([C])[C][C];175.1108:[c]1[c]c([C])c([C][C][C][C]([C])[O])[c][c]1;176.1155:[c]1[c]c([C])c([C][C][C][C]([C])[O])[c][c]1;177.127:[c]1[c]c([C])c([C][C][C][C]([C])[O])[c][c]1;205.197:[C]([C][C][C]([C])[C]1[C][C][C]C1([C])[C][C])[C][C];229.1564:[c]1[c]c([C])c([C][C][C][C]2[C][C][C][C]2[C])[c]c1[O];305.2346:[C][C][C][C]([C])[C]1[C][C][C]2[C]([C][C][c][c][c][O])[C]([C][C]C12[C])[O];323.2265:[C]([C])[C]([C])[C]1[C][C][C]2[C]([C][C]c3[c][c][c][c]c3[C])[C]([C][C]C12[C])[O];325.2586:[C]([C])[C]([C])[C]1[C][C][C]2[C]([C][C]c3[c][c][c][c]c3[C])[C]([C][C]C12[C])[O];341.2354:[C][C][C][C]([C])[C]1[C][C][C]2[C]([C][C]c3[c]c([c][c][c]3)[O])[C]([C][C]C12[C])[O];343.2696:[C]([C])[C]([C])[C]1[C][C][C]2[C]([C][C]c3[c]c([c][c]c3[C])[O])[C]([C][C]C12[C])[O];344.269:[C]([C])[C]([C])[C]1[C][C][C]2[C]([C][C]c3[c]c([c][c]c3[C])[O])[C]([C][C]C12[C])[O];355.3214:[C]([C][C][C]([C])[C]1[C][C][C]2[C]([C][C]c([c])c([C])[c][c])[C][C][C]C12[C])[C]([C])[C];383.33:[C]([C][C][C]([C])[C]1[C][C][C]2[C]([C][C]c3[c][c][c][c]c3[C])[C]([C][C]C12[C])[O])[C]([C])[C];384.3334:[C]([C][C][C]([C])[C]1[C][C][C]2[C]([C][C]c3[c][c][c][c]c3[C])[C]([C][C]C12[C])[O])[C]([C])[C] 400.334130648 CNP0388221 C27H44O2 67.0532:[C5H9-2H]+;69.0689:[C5H10-H]+;71.0846:[C5H11]+;79.0541:[C6H9-2H]+;81.0696:[C6H9]+;83.0849:[C6H11]+;85.065:[C5H9O]+;85.0997:[C6H13]+;87.0805:[C5H9O+H]+H+;91.0538:[C7H5+H]+H+;93.0694:[C7H11-2H]+;95.0489:[C6H4O+2H]+H+;95.0852:[C7H11]+;97.0641:[C6H11O-2H]+;97.1015:[C7H14-H]+;105.0698:[C8H7+H]+H+;107.0494:[C7H7O]+;107.0854:[C8H13-2H]+;109.1001:[C8H13]+;111.0801:[C7H11O]+;111.1176:[C8H15]+;117.0708:[C9H9]+;119.0854:[C9H9+H]+H+;121.1012:[C9H15-2H]+;123.1159:[C9H15]+;127.0758:[C7H9O2+H]+H+;129.0688:[C10H9]+;135.0789:[C9H11O]+;135.1168:[C10H17-2H]+;137.1328:[C10H17]+;149.1313:[C11H19-2H]+;160.0881:[C11H12O]+;161.0957:[C11H12O]+H+;163.1116:[C11H12O+2H]+H+;163.1487:[C12H21-2H]+;175.1108:[C12H14O]+H+;176.1155:[C12H14O+H]+H+;177.127:[C12H14O+2H]+H+;205.197:[C15H27-2H]+;229.1564:[C16H21O]+;305.2346:[C20H32O2]+H+;323.2265:[C23H33O-2H]+;325.2586:[C23H33O]+;341.2354:[C23H34O2-H]+;343.2696:[C23H35O2]+;344.269:[C23H35O2]+H+;355.3214:[C26H41+H]+H+;383.33:[C27H42O]+H+;384.3334:[C27H42O+H]+H+ UHFFFAOYSA RAIDHOLJIAWOMY 536.40430097803 67.0532_61.9;69.0689_48.6;71.0846_38.0;79.0541_38.0;81.0696_219.8;83.0849_119.9;85.065_59.3;85.0997_60.6;87.0805_30.6;91.0538_106.6;93.0694_93.2;95.0489_30.0;95.0852_353.0;97.0641_73.3;97.1015_47.3;105.0698_93.2;107.0494_55.9;107.0854_199.8;109.1001_113.2;111.0801_32.0;111.1176_44.0;117.0708_36.6;119.0854_79.9;121.1012_99.9;123.1159_38.6;127.0758_73.3;129.0688_48.0;135.0789_36.6;135.1168_73.3;137.1328_28.6;149.1313_45.3;160.0881_38.0;161.0957_66.6;163.1116_38.6;163.1487_29.3;175.1108_99.9;176.1155_38.0;177.127_38.0;205.197_46.0;229.1564_44.6;305.2346_26.6;323.2265_159.8;325.2586_153.2;341.2354_619.4;343.2696_139.9;344.269_43.3;355.3214_44.6;383.33_86.6;384.3334_66.6 49 108 1669 1669_CNP0388221 0.8555129056285821 0.8175887292160288 InChI=1S/C27H44O2/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(28)15-19(26)16-24(25)29/h6,8,16-18,20-25,28-29H,7,9-15H2,1-5H3 796.0;696.0;612.0;1244.0;1044.0;348.0;1392.0;448.0;1492.0;1520.0;1244.0;1408.0;796.0;1308.0;696.0;1492.0;1156.0;1244.0;1056.0;1044.0;960.0;348.0;1392.0;1492.0;1244.0;796.0;1392.0;1244.0;1056.0;1044.0;796.0;1244.0;1044.0;1256.0;1156.0;1056.0;1044.0;1156.0;1056.0;1056.0;796.0;1156.0;896.0;908.0;708.0;796.0;348.0;348.0;360.0;460.0 2 67.0532:[C]([C]=[C])[C][C];69.0689:[C]([C]=[C])[C][C];71.0846:[C]([C])[C]([C])[C];79.0541:[C](=[C])[C]([C])[C][C];81.0696:[C](=[C])[C]([C])[C][C];83.0849:[C]([C]=[C])[C]([C])[C];85.065:[C]([C][C][O])[C][C];85.0997:[C]([C]=[C])[C]([C])[C];87.0805:[C]([C][C][O])[C][C];91.0538:[C]1[C][C][C][C][C]1[C];93.0694:[C](=[C])[C]([C])[C][C][C];95.0489:[C]1[C][C]([C][C][C]1)[O];95.0852:[C]([C]=[C][C][C])[C][C];97.0641:[C]1[C][C]([C][C][C]1)[O];97.1015:[C]([C]=[C][C][C])[C][C];101.0591:[C]([C][C][O])=[C][C][O];105.0698:[C]1[C][C][C]C(=[C])[C]1[C];107.0494:[C]1[C][C]([C]C(=[C])[C]1)[O];107.0854:[C]1[C][C][C]C(=[C])[C]1[C];109.1001:[C]([C]=[C][C]([C])[C])[C][C];111.0801:[C]1[C][C]([C][C][C]1[C])[O];111.1176:[C]([C]=[C][C][C])[C]([C])[C];113.0598:[C]([C][C]([C])[O])=[C][C][O];115.074:[C]([C][C]([C])[O])=[C][C][O];121.1012:[C]([C]=[C][C]([C])[C][C])[C][C];123.1159:[C]([C]=[C][C]([C])[C])[C]([C])[C];127.0758:[C][C][C]([C][C]=[C][C][O])[O];133.1006:[C](=[C])[C]([C])[C]1[C][C][C][C]1[C];135.0789:[C]1[C][C][C]C(=[C][C][O])[C]1[C];135.1168:[C](=[C])[C]([C])[C]1[C][C][C][C]1[C];137.1328:[C]([C]=[C][C]([C])[C][C])[C]([C])[C];147.1157:[C](=[C])[C]([C])[C]1[C][C][C]C1([C])[C];149.1313:[C](=[C])[C]([C])[C]1[C][C][C]C1([C])[C];160.0881:[C]1[C][C][C]C2=[C][C]([C][C]C12[C])[O];161.0957:[C]1[C][C][C]C2=[C][C]([C][C]C12[C])[O];163.1116:[C]1[C][C][C]C2=[C][C]([C][C]C12[C])[O];163.1487:[C](=[C])[C]([C])[C]1[C][C][C]C1([C])[C][C];175.1108:[C]1[C][C][C]C2=[C][C]([C][C]([C])C12[C])[O];176.1155:[C]1[C][C][C]C2=[C][C]([C][C]([C])C12[C])[O];177.127:[C]1[C][C][C]C2=[C][C]([C][C]([C])C12[C])[O];205.197:[C]([C]=[C][C]([C])[C]1[C][C][C]C1([C])[C])[C]([C])[C];229.1564:[C]1[C][C][C]C2=[C][C]([C]3[C][C]([C])[C][C][C]3C12[C])[O];305.2346:[C]1[C][C]([C])C2([C])[C][C][C]3[C]([C]12)[C]([C]=C4[C][C]([C][C]C43[C])[O])[O];323.2265:[C](=[C])[C]([C])[C]1[C][C][C]2[C]3[C]([C][C]C12[C])C4([C])[C][C][C][C]C4=[C][C]3[O];325.2586:[C](=[C])[C]([C])[C]1[C][C][C]2[C]3[C]([C][C]C12[C])C4([C])[C][C][C][C]C4=[C][C]3[O];341.2354:[C][C]=[C][C][C]1[C][C][C]2[C]3[C]([C][C]C12[C])C4([C])[C][C][C]([C]C4=[C][C]3[O])[O];343.2696:[C](=[C])[C]([C])[C]1[C][C][C]2[C]3[C]([C][C]C12[C])C4([C])[C][C][C]([C]C4=[C][C]3[O])[O];344.269:[C](=[C])[C]([C])[C]1[C][C][C]2[C]3[C]([C][C]C12[C])C4([C])[C][C][C]([C]C4=[C][C]3[O])[O];383.33:[C]([C]=[C][C]([C])[C]1[C][C][C]2[C]3[C]([C][C]C12[C])C4([C])[C][C][C][C]C4=[C][C]3[O])[C]([C])[C];384.3334:[C]([C]=[C][C]([C])[C]1[C][C][C]2[C]3[C]([C][C]C12[C])C4([C])[C][C][C][C]C4=[C][C]3[O])[C]([C])[C] 400.334130648 CNP0120217 C27H44O2 67.0532:[C5H8-H]+;69.0689:[C5H8]+H+;71.0846:[C5H10]+H+;79.0541:[C6H9-2H]+;81.0696:[C6H9]+;83.0849:[C6H11]+;85.065:[C5H9O]+;85.0997:[C6H11+H]+H+;87.0805:[C5H9O+H]+H+;91.0538:[C7H9-2H]+;93.0694:[C7H11-2H]+;95.0489:[C6H8O-H]+;95.0852:[C7H12-H]+;97.0641:[C6H8O]+H+;97.1015:[C7H12]+H+;101.0591:[C5H7O2+H]+H+;105.0698:[C8H10-H]+;107.0494:[C7H9O-2H]+;107.0854:[C8H10]+H+;109.1001:[C8H13]+;111.0801:[C7H11O]+;111.1176:[C8H15]+;113.0598:[C6H9O2]+;115.074:[C6H9O2+H]+H+;121.1012:[C9H15-2H]+;123.1159:[C9H16-H]+;127.0758:[C7H11O2]+;133.1006:[C10H15-2H]+;135.0789:[C9H11O]+;135.1168:[C10H15]+;137.1328:[C10H18-H]+;147.1157:[C11H17-2H]+;149.1313:[C11H17]+;160.0881:[C11H14O-2H]+;161.0957:[C11H14O-H]+;163.1116:[C11H14O]+H+;163.1487:[C12H19]+;175.1108:[C12H16O-H]+;176.1155:[C12H16O]+;177.127:[C12H16O]+H+;205.197:[C15H26-H]+;229.1564:[C16H22O-H]+;305.2346:[C20H30O2+2H]+H+;323.2265:[C23H33O-2H]+;325.2586:[C23H33O]+;341.2354:[C23H34O2-H]+;343.2696:[C23H35O2]+;344.269:[C23H35O2]+H+;383.33:[C27H42O]+H+;384.3334:[C27H42O+H]+H+ UHFFFAOYSA KEMRDWDNECVERP 533.803866501839 67.0532_61.9;69.0689_48.6;71.0846_38.0;79.0541_38.0;81.0696_219.8;83.0849_119.9;85.065_59.3;85.0997_60.6;87.0805_30.6;91.0538_106.6;93.0694_93.2;95.0489_30.0;95.0852_353.0;97.0641_73.3;97.1015_47.3;101.0591_53.9;105.0698_93.2;107.0494_55.9;107.0854_199.8;109.1001_113.2;111.0801_32.0;111.1176_44.0;113.0598_226.4;115.074_33.3;121.1012_99.9;123.1159_38.6;127.0758_73.3;133.1006_79.9;135.0789_36.6;135.1168_73.3;137.1328_28.6;147.1157_93.2;149.1313_45.3;160.0881_38.0;161.0957_66.6;163.1116_38.6;163.1487_29.3;175.1108_99.9;176.1155_38.0;177.127_38.0;205.197_46.0;229.1564_44.6;305.2346_26.6;323.2265_159.8;325.2586_153.2;341.2354_619.4;343.2696_139.9;344.269_43.3;383.33_86.6;384.3334_66.6 50 108 1669 1669_CNP0120217 0.9606371023384568 0.817158323487757 InChI=1S/C27H44O2/c1-17(2)25(29)11-6-18(3)22-9-10-23-21-8-7-19-16-20(28)12-14-26(19,4)24(21)13-15-27(22,23)5/h7-8,17-18,20,22-25,28-29H,6,9-16H2,1-5H3 908.0;708.0;808.0;1244.0;908.0;708.0;796.0;808.0;348.0;1520.0;1244.0;1392.0;1044.0;1244.0;1044.0;1156.0;1244.0;1056.0;908.0;960.0;708.0;1492.0;1320.0;1244.0;1044.0;1392.0;2020.0;1244.0;1044.0;1256.0;1244.0;1056.0;1044.0;1144.0;1156.0;1056.0;1144.0;796.0;696.0;1244.0;1056.0;796.0;696.0;696.0;1244.0;1044.0;1144.0;1156.0;796.0;708.0;1392.0;908.0;1244.0;796.0;696.0;796.0;360.0;460.0 2 67.0532:[C]([C])([C])[C][C];69.0689:[C]([C])([C])[C][C];71.0846:[C]([C])([C])[C][C];79.0541:[C]1[C][C][C]([C])[C]1;81.0696:[C]([C])[C][C]([C])[C];83.0849:[C]([C])[C][C]([C])[C];85.065:[C]([C])[C]([C][C])[O];85.0997:[C]([C])[C][C]([C])[C];87.0805:[C]([C])([C])[C]([C])[O];91.0538:[C]1[C][C][C][C][C]1[C];93.0694:[C]1[C][C]C([C])([C])[C]1;95.0489:[C]([C]=[C][C][C][O])=[C];95.0852:[C]1[C][C]C([C])([C])[C]1;97.0641:[C]([C][C]([C])[C])[C][O];97.1015:[C][C][C][C]([C])[C][C];105.0698:[C]1[C][C][C]C(=[C])[C]1[C];107.0494:[C]1[C][C]([C]C(=[C])[C]1)[O];107.0854:[C]1[C][C][C]C(=[C])[C]1[C];109.1001:[C]([C][C][C])[C][C]([C])[C];111.0801:[C]1[C][C]([C][C][C]1[C])[O];111.1176:[C]([C][C][C])[C][C]([C])[C];117.0708:[C]=1[C]=C([C])C([C])([C])[C][C]1;119.0854:[C][C]=C1[C][C][C][C][C]1[C];121.1012:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;123.1159:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;133.1006:[C]=1[C]=[C]C([C])([C])[C]([C][C])[C]1;135.0789:[C]1[C][C]([C][C]C1([C])[C][C])[O];135.1168:[C]1[C][C]([C]([C])[C])C([C])([C])[C]1;137.1328:[C]1[C][C]([C]([C])[C])C([C])([C])[C]1;142.0772:[C]=1[C]=C2[C][C][C][C]C2([C])[C][C]1;145.0637:[C]=1[C]=C2[C][C]([C][C][C]2[C][C]1)[O];145.1001:[C]=1[C]=C2[C][C][C][C]C2([C])[C][C]1;147.1157:[C]1[C][C]C2([C])[C][C][C]C(=[C])[C]12;149.1313:[C]1[C][C]C2([C])[C][C][C]C(=[C])[C]12;157.1019:[C]=1[C]=C2[C][C][C][C]C2([C])[C]([C])[C]1;159.115:[C]=1[C]=C2[C][C][C][C]C2([C])[C]([C])[C]1;160.0881:[C]=1[C]=C2[C][C]([C][C][C]2[C]([C])[C]1)[O];161.0957:[C]=1[C]=C2[C][C]([C][C]C2([C])[C][C]1)[O];163.1116:[C]=1[C]=C2[C][C]([C][C]C2([C])[C][C]1)[O];163.1487:[C]1[C][C]([C]([C])[C][C])C([C])([C][C])[C]1;173.131:[C]=1[C]=C2[C][C][C][C]C2([C])[C]([C][C])[C]1;175.1108:[C]=1[C]=C2[C][C]([C][C]C2([C])[C]([C])[C]1)[O];176.1155:[C]=1[C]=C2[C][C]([C][C]C2([C])[C]([C])[C]1)[O];177.127:[C]=1[C]=C2[C][C]([C][C]C2([C])[C]([C])[C]1)[O];197.1281:[C]=1[C]=[C][C]([C])[C]2[C][C]C3([C])[C][C][C][C]3C12;199.1466:[C]=1[C]=[C][C]([C])[C]2[C][C]C3([C])[C][C][C][C]3C12;205.197:[C]1[C][C]([C]([C])[C][C])C2([C])[C][C][C]C(=[C])[C]12;211.1468:[C]=1[C]=C2[C][C][C][C]C2([C])[C]3[C][C][C]([C])[C]C13;229.1564:[C]=1[C]=C2[C][C]([C][C]C2([C])[C]3[C][C][C]([C])[C]C13)[O];253.196:[C]=1[C]=C2[C][C][C][C]C2([C])[C]3[C][C]C4([C])[C][C][C][C]4C13;305.2346:[C]([C]=[C][C][C][O])=[C][C]1[C][C][C]([C]([C])[C][C][C]([C]([C])[C])[O])[C]1[C];307.2484:[C]=1[C]=C2[C][C][C][C]C2([C])[C]3[C][C]C4([C])[C]([C][C][C]4C13)[C]([C])[C][C];325.2586:[C]=1[C]=C([C])[C]([C])[C]2[C][C]C3([C])[C]([C][C][C]3C12)[C]([C])[C][C][C]([C][C])[O];341.2354:[C]=1[C]=C2[C][C]([C][C]C2([C])[C]3[C][C]C4([C])[C]([C][C][C]4C13)[C][C][C][C][O])[O];343.2696:[C]=1[C]=C2[C][C]([C][C]C2([C])[C]3[C][C]C4([C])[C]([C][C][C]4C13)[C][C][C][C][O])[O];344.269:[C]=1[C]=C2[C][C]([C][C]C2([C])[C]3[C][C]C4([C])[C]([C][C][C]4C13)[C][C][C][C][O])[O];383.33:[C]=1[C]=C2[C][C][C][C]C2([C])[C]3[C][C]C4([C])[C]([C][C][C]4C13)[C]([C])[C][C][C]([C]([C])[C])[O];384.3334:[C]=1[C]=C2[C][C][C][C]C2([C])[C]3[C][C]C4([C])[C]([C][C][C]4C13)[C]([C])[C][C][C]([C]([C])[C])[O] 400.334130648 CNP0081765 C27H44O2 67.0532:[C5H9-2H]+;69.0689:[C5H9]+;71.0846:[C5H9+H]+H+;79.0541:[C6H9-2H]+;81.0696:[C6H11-2H]+;83.0849:[C6H11]+;85.065:[C5H10O-H]+;85.0997:[C6H11+H]+H+;87.0805:[C5H11O]+;91.0538:[C7H9-2H]+;93.0694:[C7H11-2H]+;95.0489:[C6H6O]+H+;95.0852:[C7H11]+;97.0641:[C6H11O-2H]+;97.1015:[C7H13]+;105.0698:[C8H10-H]+;107.0494:[C7H9O-2H]+;107.0854:[C8H10]+H+;109.1001:[C8H15-2H]+;111.0801:[C7H11O]+;111.1176:[C8H15]+;117.0708:[C9H10-H]+;119.0854:[C9H11]+;121.1012:[C9H15-2H]+;123.1159:[C9H15]+;133.1006:[C10H12]+H+;135.0789:[C9H12O-H]+;135.1168:[C10H17-2H]+;137.1328:[C10H17]+;142.0772:[C11H12-2H]+;145.0637:[C10H11O-2H]+;145.1001:[C11H12]+H+;147.1157:[C11H15]+;149.1313:[C11H15+H]+H+;157.1019:[C12H14-H]+;159.115:[C12H14]+H+;160.0881:[C11H13O-H]+;161.0957:[C11H14O-H]+;163.1116:[C11H14O]+H+;163.1487:[C12H21-2H]+;173.131:[C13H16]+H+;175.1108:[C12H16O-H]+;176.1155:[C12H16O]+;177.127:[C12H16O]+H+;197.1281:[C15H19-2H]+;199.1466:[C15H19]+;205.197:[C15H23+H]+H+;211.1468:[C16H20-H]+;229.1564:[C16H22O-H]+;253.196:[C19H25]+;305.2346:[C20H32O2]+H+;307.2484:[C23H33-2H]+;325.2586:[C23H35O-2H]+;341.2354:[C23H34O2-H]+;343.2696:[C23H34O2]+H+;344.269:[C23H34O2+H]+H+;383.33:[C27H42O]+H+;384.3334:[C27H42O+H]+H+ UHFFFAOYSA JZCPTPIGOKTFQQ 533.5228545043567 67.0532_61.9;69.0689_48.6;71.0846_38.0;79.0541_38.0;81.0696_219.8;83.0849_119.9;85.065_59.3;85.0997_60.6;87.0805_30.6;91.0538_106.6;93.0694_93.2;95.0489_30.0;95.0852_353.0;97.0641_73.3;97.1015_47.3;105.0698_93.2;107.0494_55.9;107.0854_199.8;109.1001_113.2;111.0801_32.0;111.1176_44.0;117.0708_36.6;119.0854_79.9;121.1012_99.9;123.1159_38.6;133.1006_79.9;135.0789_36.6;135.1168_73.3;137.1328_28.6;142.0772_38.0;145.0637_33.3;145.1001_38.0;147.1157_93.2;149.1313_45.3;157.1019_35.3;159.115_56.6;160.0881_38.0;161.0957_66.6;163.1116_38.6;163.1487_29.3;173.131_30.0;175.1108_99.9;176.1155_38.0;177.127_38.0;197.1281_26.6;199.1466_41.3;205.197_46.0;211.1468_38.6;229.1564_44.6;253.196_38.6;305.2346_26.6;307.2484_126.5;325.2586_153.2;341.2354_619.4;343.2696_139.9;344.269_43.3;383.33_86.6;384.3334_66.6 58 108 1669 1669_CNP0081765 0.9214718997790073 0.8161382602818594 InChI=1S/C27H44O2/c1-19-9-6-12-25(28)22(19)14-13-21-11-8-18-27(5)23(15-16-24(21)27)20(2)10-7-17-26(3,4)29/h11,13-14,20,23-25,28-29H,6-10,12,15-18H2,1-5H3 908.0;708.0;696.0;1044.0;908.0;708.0;796.0;808.0;348.0;908.0;708.0;796.0;808.0;696.0;1044.0;1072.0;1160.0;972.0;908.0;348.0;708.0;908.0;708.0;808.0;1044.0;1520.0;796.0;1308.0;696.0;896.0;1256.0;1244.0;1056.0;960.0;1060.0;1156.0;796.0;1144.0;796.0;696.0;696.0;1056.0;796.0;696.0;696.0;1244.0;1044.0;1408.0;696.0;1156.0;796.0;708.0;1920.0;908.0;796.0;1244.0;1044.0;1044.0;360.0;460.0 2 67.0532:[C]([C])[C]([C])[C];69.0689:[C]([C])[C]([C])[C];71.0846:[C]([C][C])[C][C];79.0541:[C]([C][C])=[C][C]=[C];81.0696:[C][C][C][C]([C])[C];83.0849:[C][C][C][C]([C])[C];85.065:[C][C][C][C]([C])[O];85.0997:[C][C][C][C]([C])[C];87.0805:[C]([C])C([C])([C])[O];91.0538:[C]1[C][C][C][C]=C1[C];93.0694:[C]1[C][C][C][C]=C1[C];95.0489:[C]1[C][C][C]([C]=[C]1)[O];95.0852:[C]1[C][C][C][C]=C1[C];97.0641:[C]1[C][C][C]([C]=[C]1)[O];97.1015:[C]([C])[C]([C])[C][C][C];105.0698:[C]1[C][C][C]C([C])=C1[C];107.0494:[C]1[C][C][C](C([C])=[C]1)[O];107.0854:[C]1[C][C][C]C([C])=C1[C];109.1001:[C]([C][C][C]([C])[C])[C][C];111.0801:[C]1[C][C][C]([C]=C1[C])[O];111.1176:[C]([C][C][C]([C])[C])[C][C];117.0708:[C]1[C][C][C]C([C]=[C])=C1[C];119.0854:[C]1[C][C][C]C([C]=[C])=C1[C];121.1012:[C]1[C][C][C]C([C]=[C])=C1[C];123.1159:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;129.0688:[C]1[C][C][C]C([C]=[C][C])=C1[C];133.1006:[C]=1[C][C]C2([C])[C][C][C][C]2[C]1;135.0789:[C]1[C][C][C](C([C]=[C][C])=[C]1)[O];135.1168:[C]=1[C][C]C2([C])[C][C][C][C]2[C]1;137.1328:[C]=1[C][C]C2([C])[C][C][C][C]2[C]1;142.0772:[C]1[C][C][C]C([C]=[C][C]=[C])=C1[C];145.0637:[C]1[C][C][C](C([C]=[C][C]=[C])=[C]1)[O];145.1001:[C]1[C][C][C]C([C]=[C][C]=[C])=C1[C];147.1157:[C]=1[C][C]C2([C])[C][C][C][C]2C1[C];149.1313:[C]=1[C][C]C2([C])[C][C][C][C]2C1[C];157.1019:[C]1[C][C][C]C([C]=[C][C]=[C][C])=C1[C];159.115:[C]=1[C][C]C2([C])[C][C][C][C]2C1[C]=[C];160.0881:[C]1[C][C][C](C([C]=[C][C]=[C][C])=[C]1)[O];161.0957:[C]1[C][C][C](C([C]=[C][C]=[C])=C1[C])[O];163.1116:[C]1[C][C][C](C([C]=[C][C]=[C])=C1[C])[O];163.1487:[C]=1[C][C]C2([C])[C]([C][C][C]2[C]1)[C][C];173.131:[C]1[C][C][C]C([C]=[C][C]=[C][C][C])=C1[C];175.1108:[C]1[C][C][C](C([C]=[C][C]=[C][C])=C1[C])[O];176.1155:[C]1[C][C][C](C([C]=[C][C]=[C][C])=C1[C])[O];177.127:[C]1[C][C][C](C([C]=[C][C]=[C][C])=C1[C])[O];197.1281:[C]=1[C][C]C2([C])[C][C][C][C]2C1[C]=[C][C]=[C][C];199.1466:[C]=1[C][C]C2([C])[C][C][C][C]2C1[C]=[C][C]=[C][C];201.1258:[C]=1[C][C]C2([C])[C][C][C][C]2C1[C]=[C][C][C][O];205.197:[C]([C][C])[C]([C])[C]1[C][C][C]2[C]=[C][C][C]C12[C];211.1468:[C]1[C][C][C]C([C]=[C]C2=[C][C][C][C]([C])[C]2)=C1[C];229.1564:[C]1[C][C][C](C([C]=[C]C2=[C][C][C][C]([C])[C]2)=C1[C])[O];253.196:[C]1[C][C][C]C([C]=[C]C2=[C][C][C]C3([C])[C][C][C][C]23)=C1[C];305.2346:[C]([C][C]C([C])([C])[O])[C]([C])[C]1[C][C][C]([C][C]=[C][C][C][O])C1([C])[C];307.2484:[C]1[C][C][C]C([C]=[C]C2=[C][C][C]C3([C])[C]([C][C][C]23)[C]([C])[C][C])=C1[C];325.2586:[C]1[C][C][C](C([C]=[C]C2=[C][C][C]C3([C])[C]([C][C][C]23)[C]([C])[C][C][C])=[C]1)[O];341.2354:[C]([C][C]C([C])([C])[O])[C]([C])[C]1[C][C][C]2C(=[C][C][C]C12[C])[C]=[C]C(=[C])[C][O];343.2696:[C]([C][C]C([C])([C])[O])[C]([C])[C]1[C][C][C]2C(=[C][C][C]C12[C])[C]=[C]C(=[C])[C][O];344.269:[C]([C][C]C([C])([C])[O])[C]([C])[C]1[C][C][C]2C(=[C][C][C]C12[C])[C]=[C]C(=[C])[C][O];383.33:[C]1[C][C][C]C([C]=[C]C2=[C][C][C]C3([C])[C]([C][C][C]23)[C]([C])[C][C][C]C([C])([C])[O])=C1[C];384.3334:[C]1[C][C][C]C([C]=[C]C2=[C][C][C]C3([C])[C]([C][C][C]23)[C]([C])[C][C][C]C([C])([C])[O])=C1[C] 400.334130648 CNP0260881 C27H44O2 67.0532:[C5H9-2H]+;69.0689:[C5H9]+;71.0846:[C5H10]+H+;79.0541:[C6H7]+;81.0696:[C6H11-2H]+;83.0849:[C6H11]+;85.065:[C5H10O-H]+;85.0997:[C6H11+H]+H+;87.0805:[C5H11O]+;91.0538:[C7H9-2H]+;93.0694:[C7H9]+;95.0489:[C6H8O-H]+;95.0852:[C7H9+H]+H+;97.0641:[C6H8O]+H+;97.1015:[C7H13]+;105.0698:[C8H10-H]+;107.0494:[C7H9O-2H]+;107.0854:[C8H10]+H+;109.1001:[C8H15-2H]+;111.0801:[C7H11O]+;111.1176:[C8H15]+;117.0708:[C9H11-2H]+;119.0854:[C9H11]+;121.1012:[C9H11+H]+H+;123.1159:[C9H15]+;129.0688:[C10H11-2H]+;133.1006:[C10H14-H]+;135.0789:[C9H10O]+H+;135.1168:[C10H14]+H+;137.1328:[C10H14+2H]+H+;142.0772:[C11H12-2H]+;145.0637:[C10H11O-2H]+;145.1001:[C11H12]+H+;147.1157:[C11H15]+;149.1313:[C11H15+H]+H+;157.1019:[C12H14-H]+;159.115:[C12H16-H]+;160.0881:[C11H13O-H]+;161.0957:[C11H14O-H]+;163.1116:[C11H14O]+H+;163.1487:[C12H18]+H+;173.131:[C13H16]+H+;175.1108:[C12H16O-H]+;176.1155:[C12H16O]+;177.127:[C12H16O]+H+;197.1281:[C15H19-2H]+;199.1466:[C15H19]+;201.1258:[C14H18O-H]+;205.197:[C15H24]+H+;211.1468:[C16H20-H]+;229.1564:[C16H22O-H]+;253.196:[C19H25]+;305.2346:[C20H32O2]+H+;307.2484:[C23H33-2H]+;325.2586:[C23H34O-H]+;341.2354:[C23H35O2-2H]+;343.2696:[C23H35O2]+;344.269:[C23H35O2]+H+;383.33:[C27H42O]+H+;384.3334:[C27H42O+H]+H+ UHFFFAOYSA REBCKWLPJGCBRY 532.8568550061659 67.0532_61.9;69.0689_48.6;71.0846_38.0;79.0541_38.0;81.0696_219.8;83.0849_119.9;85.065_59.3;85.0997_60.6;87.0805_30.6;91.0538_106.6;93.0694_93.2;95.0489_30.0;95.0852_353.0;97.0641_73.3;97.1015_47.3;105.0698_93.2;107.0494_55.9;107.0854_199.8;109.1001_113.2;111.0801_32.0;111.1176_44.0;117.0708_36.6;119.0854_79.9;121.1012_99.9;123.1159_38.6;129.0688_48.0;133.1006_79.9;135.0789_36.6;135.1168_73.3;137.1328_28.6;142.0772_38.0;145.0637_33.3;145.1001_38.0;147.1157_93.2;149.1313_45.3;157.1019_35.3;159.115_56.6;160.0881_38.0;161.0957_66.6;163.1116_38.6;163.1487_29.3;173.131_30.0;175.1108_99.9;176.1155_38.0;177.127_38.0;197.1281_26.6;199.1466_41.3;201.1258_28.0;205.197_46.0;211.1468_38.6;229.1564_44.6;253.196_38.6;305.2346_26.6;307.2484_126.5;325.2586_153.2;341.2354_619.4;343.2696_139.9;344.269_43.3;383.33_86.6;384.3334_66.6 60 108 1669 1669_CNP0260881 0.918570911298394 0.8137253230414836 InChI=1S/C27H44O2/c1-17(2)7-6-8-18(3)21-9-10-22-20-16-25(29)24-15-19(28)11-13-27(24,5)23(20)12-14-26(21,22)4/h6,8,15,17-23,25,28-29H,7,9-14,16H2,1-5H3 796.0;696.0;612.0;1244.0;1044.0;348.0;1392.0;448.0;1492.0;1056.0;1156.0;1044.0;796.0;1144.0;696.0;1492.0;1856.0;1244.0;1044.0;696.0;348.0;1392.0;1492.0;1244.0;796.0;1144.0;1244.0;1156.0;1044.0;796.0;1244.0;1044.0;1256.0;1156.0;1056.0;1044.0;1156.0;1056.0;1056.0;796.0;1156.0;896.0;908.0;708.0;796.0;348.0;348.0;360.0;460.0 2 67.0532:[C]([C]=[C])[C][C];69.0689:[C]([C]=[C])[C][C];71.0846:[C]([C])[C]([C])[C];79.0541:[C](=[C])[C]([C])[C][C];81.0696:[C](=[C])[C]([C])[C][C];83.0849:[C]([C]=[C])[C]([C])[C];85.065:[C]([C][C][O])[C][C];85.0997:[C]([C]=[C])[C]([C])[C];87.0805:[C]([C][C][O])[C][C];91.0538:[C]1[C][C][C]=[C][C]1[C];93.0694:[C]1[C][C][C]=[C][C]1[C];95.0489:[C]1[C][C]([C]=[C][C]1)[O];95.0852:[C]([C]=[C][C][C])[C][C];97.0641:[C]1[C][C]([C]=[C][C]1)[O];97.1015:[C]([C]=[C][C][C])[C][C];101.0591:[C]([C])([C]=[C][C][O])[O];107.0494:[C]1[C][C]([C][C]([C])[C]1)[O];107.0854:[C]([C]=[C][C]([C])[C])[C][C];109.1001:[C]([C]=[C][C]([C])[C])[C][C];111.0801:[C]1[C][C]([C]=[C][C]1[C])[O];111.1176:[C]([C]=[C][C][C])[C]([C])[C];113.0598:[C]([C])([C]=[C][C]([C])[O])[O];115.074:[C]([C])([C]=[C][C]([C])[O])[O];121.1012:[C]([C]=[C][C]([C])[C][C])[C][C];123.1159:[C]([C]=[C][C]([C])[C])[C]([C])[C];127.0758:[C]1[C][C]([C]=C([C][O])[C]1)[O];133.1006:[C](=[C])[C]([C])[C]1[C][C][C][C]1[C];135.0789:[C]1[C][C][C]=C([C]([C])[O])[C]1[C];135.1168:[C](=[C])[C]([C])[C]1[C][C][C][C]1[C];137.1328:[C]([C]=[C][C]([C])[C][C])[C]([C])[C];147.1157:[C](=[C])[C]([C])[C]1[C][C][C]C1([C])[C];149.1313:[C](=[C])[C]([C])[C]1[C][C][C]C1([C])[C];160.0881:[C]1[C][C][C]=C2[C]([C][C][C]C12[C])[O];161.0957:[C]1[C][C][C]=C2[C]([C][C][C]C12[C])[O];163.1116:[C]1[C][C][C]=C2[C]([C][C][C]C12[C])[O];163.1487:[C](=[C])[C]([C])[C]1[C][C][C]C1([C])[C][C];175.1108:[C]1[C][C][C]=C2[C]([C][C][C]([C])C12[C])[O];176.1155:[C]1[C][C][C]=C2[C]([C][C][C]([C])C12[C])[O];177.127:[C]1[C][C][C]=C2[C]([C][C][C]([C])C12[C])[O];205.197:[C]([C]=[C][C]([C])[C]1[C][C][C]C1([C])[C])[C]([C])[C];229.1564:[C]1[C][C][C]=C2[C]([C][C]3[C][C]([C])[C][C][C]3C12[C])[O];305.2346:[C]1[C][C]([C])C2([C])[C][C][C]3[C]([C][C](C4=[C][C]([C][C]C34[C])[O])[O])[C]12;323.2265:[C](=[C])[C]([C])[C]1[C][C][C]2[C]3[C][C](C4=[C][C][C][C]C4([C])[C]3[C][C]C12[C])[O];325.2586:[C](=[C])[C]([C])[C]1[C][C][C]2[C]3[C][C](C4=[C][C][C][C]C4([C])[C]3[C][C]C12[C])[O];341.2354:[C][C]=[C][C][C]1[C][C][C]2[C]3[C][C](C4=[C][C]([C][C]C4([C])[C]3[C][C]C12[C])[O])[O];343.2696:[C](=[C])[C]([C])[C]1[C][C][C]2[C]3[C][C](C4=[C][C]([C][C]C4([C])[C]3[C][C]C12[C])[O])[O];344.269:[C](=[C])[C]([C])[C]1[C][C][C]2[C]3[C][C](C4=[C][C]([C][C]C4([C])[C]3[C][C]C12[C])[O])[O];383.33:[C]([C]=[C][C]([C])[C]1[C][C][C]2[C]3[C][C](C4=[C][C][C][C]C4([C])[C]3[C][C]C12[C])[O])[C]([C])[C];384.3334:[C]([C]=[C][C]([C])[C]1[C][C][C]2[C]3[C][C](C4=[C][C][C][C]C4([C])[C]3[C][C]C12[C])[O])[C]([C])[C] 400.334130648 CNP0436591 C27H44O2 67.0532:[C5H8-H]+;69.0689:[C5H8]+H+;71.0846:[C5H10]+H+;79.0541:[C6H9-2H]+;81.0696:[C6H9]+;83.0849:[C6H11]+;85.065:[C5H9O]+;85.0997:[C6H11+H]+H+;87.0805:[C5H9O+H]+H+;91.0538:[C7H7]+;93.0694:[C7H7+H]+H+;95.0489:[C6H7O]+;95.0852:[C7H12-H]+;97.0641:[C6H7O+H]+H+;97.1015:[C7H12]+H+;101.0591:[C5H7O2+H]+H+;107.0494:[C7H9O-2H]+;107.0854:[C8H13-2H]+;109.1001:[C8H13]+;111.0801:[C7H10O]+H+;111.1176:[C8H15]+;113.0598:[C6H9O2]+;115.074:[C6H9O2+H]+H+;121.1012:[C9H15-2H]+;123.1159:[C9H16-H]+;127.0758:[C7H9O2+H]+H+;133.1006:[C10H15-2H]+;135.0789:[C9H12O-H]+;135.1168:[C10H15]+;137.1328:[C10H18-H]+;147.1157:[C11H17-2H]+;149.1313:[C11H17]+;160.0881:[C11H14O-2H]+;161.0957:[C11H14O-H]+;163.1116:[C11H14O]+H+;163.1487:[C12H19]+;175.1108:[C12H16O-H]+;176.1155:[C12H16O]+;177.127:[C12H16O]+H+;205.197:[C15H26-H]+;229.1564:[C16H22O-H]+;305.2346:[C20H30O2+2H]+H+;323.2265:[C23H33O-2H]+;325.2586:[C23H33O]+;341.2354:[C23H34O2-H]+;343.2696:[C23H35O2]+;344.269:[C23H35O2]+H+;383.33:[C27H42O]+H+;384.3334:[C27H42O+H]+H+ UHFFFAOYSA ZLQNJYXZDDSDNV 531.2814477353563 67.0532_61.9;69.0689_48.6;71.0846_38.0;79.0541_38.0;81.0696_219.8;83.0849_119.9;85.065_59.3;85.0997_60.6;87.0805_30.6;91.0538_106.6;93.0694_93.2;95.0489_30.0;95.0852_353.0;97.0641_73.3;97.1015_47.3;101.0591_53.9;107.0494_55.9;107.0854_199.8;109.1001_113.2;111.0801_32.0;111.1176_44.0;113.0598_226.4;115.074_33.3;121.1012_99.9;123.1159_38.6;127.0758_73.3;133.1006_79.9;135.0789_36.6;135.1168_73.3;137.1328_28.6;147.1157_93.2;149.1313_45.3;160.0881_38.0;161.0957_66.6;163.1116_38.6;163.1487_29.3;175.1108_99.9;176.1155_38.0;177.127_38.0;205.197_46.0;229.1564_44.6;305.2346_26.6;323.2265_159.8;325.2586_153.2;341.2354_619.4;343.2696_139.9;344.269_43.3;383.33_86.6;384.3334_66.6 49 108 1669 1669_CNP0436591 0.9647339968115577 0.8041074926526107 InChI=1S/C27H44O2/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-16-27(6)17-15-24-19-25(28)18-23(5)26(24)29-27/h15,17-22,28H,7-14,16H2,1-6H3 1056.0;796.0;348.0;1256.0;808.0;1056.0;796.0;1256.0;1056.0;348.0;1156.0;1268.0;1256.0;2396.0;808.0;1256.0;1056.0;1056.0;796.0;1144.0;2032.0;708.0;908.0;708.0;1256.0;1056.0;796.0;796.0;348.0;1268.0;348.0;1256.0;1056.0;1944.0;1572.0;1256.0;1056.0;360.0;460.0;1672.0;1256.0;908.0;1168.0;1572.0;1256.0;1168.0;1268.0;1572.0 2 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400.334130648 CNP0185773 C27H44O2 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524.3481870044102 67.0532_61.9;69.0689_48.6;71.0846_38.0;81.0696_219.8;83.0849_119.9;85.065_59.3;85.0997_60.6;87.0805_30.6;93.0694_93.2;95.0489_30.0;95.0852_353.0;97.0641_73.3;97.1015_47.3;105.0698_93.2;107.0854_199.8;109.1001_113.2;111.0801_32.0;111.1176_44.0;119.0854_79.9;121.1012_99.9;123.1159_38.6;133.1006_79.9;135.0789_36.6;135.1168_73.3;137.1328_28.6;147.1157_93.2;149.1313_45.3;161.0957_66.6;163.1116_38.6;163.1487_29.3;175.1108_99.9;176.1155_38.0;177.127_38.0;201.1258_28.0;205.197_46.0;229.1564_44.6;305.2346_26.6;323.2265_159.8;325.2586_153.2;341.2354_619.4;343.2696_139.9;344.269_43.3;355.3214_44.6;383.33_86.6;384.3334_66.6 45 108 1669 1669_CNP0320366 0.9126840934030204 0.7932835028835904 InChI=1S/C27H44O2/c1-19-10-13-23(28)18-22(19)12-11-21-9-7-17-27(5)24(14-15-25(21)27)20(2)8-6-16-26(3,4)29/h11-12,20,23-25,28-29H,1,6-10,13-18H2,2-5H3 908.0;708.0;696.0;1044.0;908.0;708.0;696.0;808.0;348.0;1072.0;972.0;1044.0;1044.0;796.0;1044.0;708.0;1160.0;808.0;908.0;612.0;708.0;1072.0;972.0;1044.0;1044.0;1156.0;1160.0;712.0;960.0;1044.0;1256.0;1056.0;796.0;696.0;1156.0;1056.0;1492.0;796.0;696.0;960.0;1044.0;796.0;696.0;696.0;1244.0;1044.0;1492.0;696.0;1156.0;796.0;708.0;908.0;796.0;1244.0;1044.0;1044.0;360.0;460.0 2 67.0532:[C]([C])[C]([C])[C];69.0689:[C]([C])[C]([C])[C];71.0846:[C]([C][C])[C][C];79.0541:C(=[C])([C])C(=[C])[C];81.0696:[C][C][C][C]([C])[C];83.0849:[C][C][C][C]([C])[C];85.065:[C]([C][C]=[C])[C][O];85.0997:[C][C][C][C]([C])[C];87.0805:[C]([C])C([C])([C])[O];91.0538:[C]1[C]C(=[C])[C][C][C]1;93.0694:[C]1[C]C(=[C])[C][C][C]1;95.0489:[C](=[C])C(=[C])[C][C][O];95.0852:[C]1[C][C]C([C])([C])[C]1;97.0641:[C]([C][C]=[C])[C]([C])[O];97.1015:[C]([C])[C]([C])[C][C][C];105.0698:[C]1[C]C(=[C])C(=[C])[C][C]1;107.0494:[C]1[C][C]C(=[C])[C][C]1[O];107.0854:[C]1[C]C(=[C])C(=[C])[C][C]1;109.1001:[C]([C][C][C]([C])[C])[C][C];111.0801:[C]1[C]C(=[C])[C][C][C]1[O];111.1176:[C]([C][C][C]([C])[C])[C][C];117.0708:[C]([C])=C1[C][C][C][C]C1=[C];119.0854:[C]([C])=C1[C][C][C][C]C1=[C];121.1012:[C]1[C][C][C]([C])[C]([C])C1=[C];123.1159:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;129.0688:[C]([C]=[C])=C1[C][C][C][C]C1=[C];133.1006:[C]1[C][C]C2([C])[C][C][C][C]2[C]1;135.0789:[C]([C])=C1[C][C]([C][C]C1=[C])[O];135.1168:[C]1[C][C]C2([C])[C][C][C][C]2[C]1;137.1328:[C]1[C][C]([C]([C])[C])C([C])([C])[C]1;142.0772:[C]([C]=[C][C])=C1[C][C][C][C]C1=[C];145.1001:[C]([C]=[C][C])=C1[C][C][C][C]C1=[C];147.1157:[C]1[C][C]C2([C])[C][C][C][C]2C1=[C];149.1313:[C]1[C][C]C2([C])[C][C][C][C]2C1=[C];157.1019:[C]([C])[C]=[C][C]=C1[C][C][C][C]C1=[C];159.115:[C]([C])[C]=[C][C]=C1[C][C][C][C]C1=[C];160.0881:[C]([C]=[C][C])=C1[C][C]([C][C]C1=[C])[O];161.0957:[C]([C]=[C][C])=C1[C][C]([C][C]C1=[C])[O];163.1116:[C]([C]=[C][C])=C1[C][C]([C][C]C1=[C])[O];163.1487:[C]1[C][C]C2([C])[C]([C][C][C]2[C]1)[C][C];173.131:[C]1[C][C]C2([C])[C][C][C][C]2C1=[C][C]=[C];175.1108:[C]([C])[C]=[C][C]=C1[C][C]([C][C]C1=[C])[O];176.1155:[C]([C])[C]=[C][C]=C1[C][C]([C][C]C1=[C])[O];177.127:[C]([C])[C]=[C][C]=C1[C][C]([C][C]C1=[C])[O];197.1281:[C]1[C][C]C2([C])[C][C][C][C]2C1=[C][C]=[C][C]=[C];199.1466:[C]1[C][C]C2([C])[C][C][C][C]2C1=[C][C]=[C][C]=[C];201.1258:[C]([C]=[C][C][C]([C])[C])=C1[C][C]([C][C]C1=[C])[O];205.197:[C]([C])[C]([C])[C]1[C][C][C]2C([C][C][C]C12[C])=[C];211.1468:[C]1[C][C][C]([C])[C]C1=[C][C]=C2[C][C][C][C]C2=[C];229.1564:[C]1[C][C][C]([C])[C]C1=[C][C]=C2[C][C]([C][C]C2=[C])[O];253.196:[C]1[C][C]C2([C])[C][C][C][C]2C1=[C][C]=C3[C][C][C][C]C3=[C];307.2484:[C]([C])[C]([C])[C]1[C][C][C]2C([C][C][C]C12[C])=[C][C]=C3[C][C][C][C]C3=[C];325.2586:[C]([C][C])[C][C]1[C][C][C]2C([C][C][C]C12[C])=[C][C]=C3[C][C]([C][C]C3=[C])[O];341.2354:[C]([C][C]C([C])([C])[O])[C][C]1[C][C][C]([C]=[C][C]=C2[C][C]([C][C]C2=[C])[O])[C]1[C];343.2696:[C]([C][C]C([C])([C])[O])[C][C]1[C][C][C]([C]=[C][C]=C2[C][C]([C][C]C2=[C])[O])[C]1[C];344.269:[C]([C][C]C([C])([C])[O])[C][C]1[C][C][C]([C]=[C][C]=C2[C][C]([C][C]C2=[C])[O])[C]1[C];383.33:[C]([C][C]C([C])([C])[O])[C]([C])[C]1[C][C][C]2C([C][C][C]C12[C])=[C][C]=C3[C][C][C][C]C3=[C];384.3334:[C]([C][C]C([C])([C])[O])[C]([C])[C]1[C][C][C]2C([C][C][C]C12[C])=[C][C]=C3[C][C][C][C]C3=[C] 400.334130648 CNP0261058 C27H44O2 67.0532:[C5H9-2H]+;69.0689:[C5H9]+;71.0846:[C5H10]+H+;79.0541:[C6H7]+;81.0696:[C6H11-2H]+;83.0849:[C6H11]+;85.065:[C5H8O]+H+;85.0997:[C6H11+H]+H+;87.0805:[C5H11O]+;91.0538:[C7H8-H]+;93.0694:[C7H8]+H+;95.0489:[C6H7O]+;95.0852:[C7H11]+;97.0641:[C6H10O-H]+;97.1015:[C7H13]+;105.0698:[C8H9]+;107.0494:[C7H9O-2H]+;107.0854:[C8H9+H]+H+;109.1001:[C8H15-2H]+;111.0801:[C7H10O]+H+;111.1176:[C8H15]+;117.0708:[C9H10-H]+;119.0854:[C9H10]+H+;121.1012:[C9H13]+;123.1159:[C9H15]+;129.0688:[C10H10-H]+;133.1006:[C10H15-2H]+;135.0789:[C9H12O-H]+;135.1168:[C10H15]+;137.1328:[C10H17]+;142.0772:[C11H12-2H]+;145.1001:[C11H12]+H+;147.1157:[C11H16-H]+;149.1313:[C11H16]+H+;157.1019:[C12H14-H]+;159.115:[C12H14]+H+;160.0881:[C11H13O-H]+;161.0957:[C11H14O-H]+;163.1116:[C11H14O]+H+;163.1487:[C12H19]+;173.131:[C13H17]+;175.1108:[C12H16O-H]+;176.1155:[C12H16O]+;177.127:[C12H16O]+H+;197.1281:[C15H19-2H]+;199.1466:[C15H19]+;201.1258:[C14H18O-H]+;205.197:[C15H24]+H+;211.1468:[C16H20-H]+;229.1564:[C16H22O-H]+;253.196:[C19H25]+;307.2484:[C23H33-2H]+;325.2586:[C23H34O-H]+;341.2354:[C23H35O2-2H]+;343.2696:[C23H35O2]+;344.269:[C23H35O2]+H+;383.33:[C27H42O]+H+;384.3334:[C27H42O+H]+H+ UHFFFAOYSA JWUBBDSIWDLEOM 517.9349787238743 67.0532_61.9;69.0689_48.6;71.0846_38.0;79.0541_38.0;81.0696_219.8;83.0849_119.9;85.065_59.3;85.0997_60.6;87.0805_30.6;91.0538_106.6;93.0694_93.2;95.0489_30.0;95.0852_353.0;97.0641_73.3;97.1015_47.3;105.0698_93.2;107.0494_55.9;107.0854_199.8;109.1001_113.2;111.0801_32.0;111.1176_44.0;117.0708_36.6;119.0854_79.9;121.1012_99.9;123.1159_38.6;129.0688_48.0;133.1006_79.9;135.0789_36.6;135.1168_73.3;137.1328_28.6;142.0772_38.0;145.1001_38.0;147.1157_93.2;149.1313_45.3;157.1019_35.3;159.115_56.6;160.0881_38.0;161.0957_66.6;163.1116_38.6;163.1487_29.3;173.131_30.0;175.1108_99.9;176.1155_38.0;177.127_38.0;197.1281_26.6;199.1466_41.3;201.1258_28.0;205.197_46.0;211.1468_38.6;229.1564_44.6;253.196_38.6;307.2484_126.5;325.2586_153.2;341.2354_619.4;343.2696_139.9;344.269_43.3;383.33_86.6;384.3334_66.6 58 108 1669 1669_CNP0261058 0.9064639627336908 0.7701317298181444 InChI=1S/C27H44O2/c1-18(17-28)8-7-9-19(2)21-11-12-22-25-23(13-15-27(21,22)4)26(3)14-6-5-10-20(26)16-24(25)29/h16,18-19,21-23,25,28H,5-15,17H2,1-4H3 908.0;708.0;696.0;1244.0;908.0;708.0;796.0;808.0;348.0;1244.0;1044.0;1392.0;960.0;1492.0;796.0;1492.0;796.0;696.0;1492.0;708.0;1539.0;1244.0;1044.0;1244.0;796.0;1044.0;1044.0;1244.0;1539.0;1439.0;1244.0;1539.0;1144.0;796.0;696.0;1044.0;1539.0;796.0;696.0;696.0;1492.0;1044.0;796.0;1291.0;960.0;796.0;1244.0;796.0;696.0;1492.0;1056.0;360.0;460.0 2 67.0532:[C]([C])[C]([C])[C];69.0689:[C]([C])[C]([C])[C];71.0846:[C][C][C][C][C];79.0541:[C]1[C][C][C]([C])[C]1;81.0696:[C]([C][C])[C]([C])[C];83.0849:[C]([C][C])[C]([C])[C];85.065:[C]([C][C])[C][C][O];85.0997:[C]([C][C])[C]([C])[C];87.0805:[C]([C])[C]([C])[C][O];91.0538:[C]1[C][C]C(=[C])[C][C]1;93.0694:[C]1[C][C]C(=[C])[C][C]1;95.0489:[C]([C])[C]=[C]C([C])=O;95.0852:[C]1[C][C][C][C]([C])[C]1;97.0641:[C][C][C][C]=[C][C]=O;97.1015:[C]([C][C][C][C])[C][C];107.0494:[C]([C])[C]([C])[C]=[C][C]=O;107.0854:[C]1[C][C]C(=[C])[C]([C])[C]1;109.1001:[C]1[C][C]C(=[C])[C]([C])[C]1;111.0801:[C]([C][C][C]=[C][C]=O)[C];111.1176:[C]([C][C][C][C])[C]([C])[C];119.0854:[C]1[C][C]C(=[C][C])[C]([C])[C]1;121.1012:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;123.1159:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;133.1006:[C]1[C][C]C2([C])[C][C][C][C][C]12;135.0789:[C]1[C][C]C(=[C][C]=O)[C]([C])[C]1;135.1168:[C]1[C][C]C2([C])[C][C][C][C][C]12;137.1328:[C]([C])[C]([C])[C]1[C][C][C][C]1[C];145.0637:[C]1[C][C]C2=[C]C([C][C][C]2[C]1)=O;145.1001:[C]1[C][C]C2=[C][C][C][C]C2([C])[C]1;147.1157:[C]1[C][C]C2=[C][C][C][C]C2([C])[C]1;149.1313:[C]([C])[C]([C])[C]1[C][C][C]C1([C])[C];159.115:[C]1[C][C]C2=[C][C][C][C]([C])C2([C])[C]1;160.0881:[C]1[C][C]C2=[C]C([C][C]([C])[C]2[C]1)=O;161.0957:[C]1[C][C]C2=[C]C([C][C]C2([C])[C]1)=O;163.1116:[C]1[C][C]C2=[C]C([C][C]C2([C])[C]1)=O;163.1487:[C]1[C][C]([C][C])C2([C])[C][C][C][C][C]12;173.131:[C]1[C][C]C2=[C][C][C][C]([C][C])C2([C])[C]1;175.1108:[C]1[C][C]C2=[C]C([C][C]([C])C2([C])[C]1)=O;176.1155:[C]1[C][C]C2=[C]C([C][C]([C])C2([C])[C]1)=O;177.127:[C]1[C][C]C2=[C]C([C][C]([C])C2([C])[C]1)=O;201.1258:[C]([C])C1([C])[C]=[C]C([C]2[C][C]([C])[C][C][C]21)=O;205.197:[C][C][C][C]([C])[C]1[C][C][C]2[C][C][C][C]C12[C];229.1564:[C]1[C][C]C2=[C]C([C]3[C][C]([C])[C][C][C]3C2([C])[C]1)=O;253.196:[C]1[C][C]C2=[C][C][C]3[C]4[C][C][C]C4([C])[C][C][C]3C2([C])[C]1;305.2346:[C]([C][C][C]([C])[C]1[C][C][C]2[C]([C][C][C]C12[C])C([C])=O)[C]([C])[C][O];325.2586:[C]1[C][C]C2=[C]C([C]3[C]4[C][C][C]([C][C][C][C])C4([C])[C][C][C]3C2([C])[C]1)=O;341.2354:[C]([C][C][C]([C])[C]1[C][C][C]2[C]3[C]([C][C]C12[C])[C]([C])C([C])=[C]C3=O)[C][C][O];343.2696:[C]([C][C][C]([C])[C]1[C][C][C]2[C]3[C]([C][C]C12[C])[C]([C])[C]=[C]C3=O)[C]([C])[C][O];344.269:[C]([C][C][C]([C])[C]1[C][C][C]2[C]3[C]([C][C]C12[C])[C]([C])[C]=[C]C3=O)[C]([C])[C][O];349.3481:[C]([C][C])[C][C]([C])[C]1[C][C]C([C])([C]([C])[C]([C])[C][C][C][C]([C])[C][O])[C]([C])[C]1;355.3214:[C]1[C][C]C(=[C])C([C])([C]1)[C]2[C][C]C3([C])[C]([C][C][C]3[C]2)[C]([C])[C][C][C][C]([C])[C];383.33:[C]1[C][C]C2=[C]C([C]3[C]4[C][C][C]([C]([C])[C][C][C][C]([C])[C])C4([C])[C][C][C]3C2([C])[C]1)=O;384.3334:[C]1[C][C]C2=[C]C([C]3[C]4[C][C][C]([C]([C])[C][C][C][C]([C])[C])C4([C])[C][C][C]3C2([C])[C]1)=O 400.334130648 CNP0258073 C27H44O2 67.0532:[C5H9-2H]+;69.0689:[C5H9]+;71.0846:[C5H10]+H+;79.0541:[C6H9-2H]+;81.0696:[C6H11-2H]+;83.0849:[C6H11]+;85.065:[C5H10O-H]+;85.0997:[C6H11+H]+H+;87.0805:[C5H11O]+;91.0538:[C7H9-2H]+;93.0694:[C7H9]+;95.0489:[C6H6O]+H+;95.0852:[C7H11]+;97.0641:[C6H7O+H]+H+;97.1015:[C7H14-H]+;107.0494:[C7H8O-H]+;107.0854:[C8H12-H]+;109.1001:[C8H12]+H+;111.0801:[C7H9O+H]+H+;111.1176:[C8H15]+;119.0854:[C9H12-H]+;121.1012:[C9H15-2H]+;123.1159:[C9H15]+;133.1006:[C10H15-2H]+;135.0789:[C9H12O-H]+;135.1168:[C10H15]+;137.1328:[C10H17]+;145.0637:[C10H11O-2H]+;145.1001:[C11H14-H]+;147.1157:[C11H14]+H+;149.1313:[C11H19-2H]+;159.115:[C12H16-H]+;160.0881:[C11H13O-H]+;161.0957:[C11H14O-H]+;163.1116:[C11H14O]+H+;163.1487:[C12H19]+;173.131:[C13H18-H]+;175.1108:[C12H16O-H]+;176.1155:[C12H16O]+;177.127:[C12H16O]+H+;201.1258:[C14H18O-H]+;205.197:[C15H25]+;229.1564:[C16H22O-H]+;253.196:[C19H27-2H]+;305.2346:[C20H33O2]+;325.2586:[C23H34O-H]+;341.2354:[C23H35O2-2H]+;343.2696:[C23H36O2-H]+;344.269:[C23H36O2]+;349.3481:[C24H43O+H]+H+;355.3214:[C26H42]+H+;383.33:[C27H42O]+H+;384.3334:[C27H42O+H]+H+ UHFFFAOYSA INGQVDPVKKTMHJ 502.8191808452042 67.0532_61.9;69.0689_48.6;71.0846_38.0;79.0541_38.0;81.0696_219.8;83.0849_119.9;85.065_59.3;85.0997_60.6;87.0805_30.6;91.0538_106.6;93.0694_93.2;95.0489_30.0;95.0852_353.0;97.0641_73.3;97.1015_47.3;107.0494_55.9;107.0854_199.8;109.1001_113.2;111.0801_32.0;111.1176_44.0;119.0854_79.9;121.1012_99.9;123.1159_38.6;133.1006_79.9;135.0789_36.6;135.1168_73.3;137.1328_28.6;145.0637_33.3;145.1001_38.0;147.1157_93.2;149.1313_45.3;159.115_56.6;160.0881_38.0;161.0957_66.6;163.1116_38.6;163.1487_29.3;173.131_30.0;175.1108_99.9;176.1155_38.0;177.127_38.0;201.1258_28.0;205.197_46.0;229.1564_44.6;253.196_38.6;305.2346_26.6;325.2586_153.2;341.2354_619.4;343.2696_139.9;344.269_43.3;349.3481_51.3;355.3214_44.6;383.33_86.6;384.3334_66.6 53 108 1669 1669_CNP0258073 0.9195904594938029 0.7692695311021273 InChI=1S/C27H44O2/c1-22(2)12-9-15-25(5)18-10-16-23(3)13-7-8-14-24(4)17-11-19-26(6)20-21-27(28)29/h12-14,18-19H,7-11,15-17,20-21H2,1-6H3,(H,28,29) 696.0;348.0;448.0;896.0;696.0;348.0;348.0;1172.0;448.0;1555.0;896.0;708.0;908.0;696.0;808.0;696.0;612.0;896.0;908.0;796.0;696.0;908.0;808.0;612.0;348.0;1160.0;448.0;960.0;448.0;796.0;348.0;348.0;348.0;896.0;696.0;348.0;360.0;460.0;896.0;696.0;908.0;708.0;696.0;908.0;808.0;708.0 2 67.0532:[C][C]C([C])=[C];69.0689:[C]([C])=C([C])[C];71.0846:[C]([C])=C([C])[C];79.0541:[C]([C])=C([C])[C][C];81.0696:[C]([C])=C([C])[C][C];83.0849:[C]([C][C])=C([C])[C];85.065:[C]([C][C][C])[C]=O;85.0997:[C]([C][C])=C([C])[C];87.0805:[C]([C][C][C])[C][O];93.0694:[C][C][C]=C([C])[C][C];95.0489:[C]([C]C([C])=[C])[C]=O;95.0852:[C][C][C]=C([C])[C][C];97.0641:[C]([C]C([C])=[C])[C]=O;97.1015:[C]([C])C([C])=[C][C][C];101.0591:[C]([C][C][C])C(=O)[O];107.0494:[C]([C])=C([C])[C][C][C]=O;107.0854:[C]([C][C]=[C][C])C([C])=[C];109.1001:[C]([C][C]=[C][C])C([C])=[C];111.0801:[C]([C])=C([C])[C][C][C]=O;111.1176:[C]([C][C][C][C])=C([C])[C];113.0598:[C]([C]C([C])=[C])C(=O)[O];115.074:[C]([C]C([C])=[C])C(=O)[O];121.1012:[C]([C])=C([C])[C][C][C]=[C][C];123.1159:[C]([C][C]C([C])=[C])=C([C])[C];127.0758:[C]([C])=C([C])[C][C]C(=O)[O];133.1006:[C]([C][C]=C([C])[C][C])C([C])=[C];135.1168:[C]([C][C]=C([C])[C][C])C([C])=[C];137.1328:[C]([C][C]C([C])=[C][C])=C([C])[C];147.1157:[C]([C])=C([C])[C][C][C]=C([C])[C][C];149.1313:[C]([C])=C([C])[C][C][C]=C([C])[C][C];161.0957:[C]([C][C]=C([C])[C][C][C]=O)C([C])=[C];163.1116:[C]([C][C]=C([C])[C][C][C]=O)C([C])=[C];163.1487:[C]([C])[C]=C([C])[C][C][C]=C([C])[C][C];175.1108:[C]([C])=C([C])[C][C][C]=C([C])[C][C][C]=O;176.1155:[C]([C])=C([C])[C][C][C]=C([C])[C][C][C]=O;177.127:[C]([C])=C([C])[C][C][C]=C([C])[C][C][C]=O;205.197:[C]([C][C]C([C])=[C][C][C]C([C])=[C][C])=C([C])[C];229.1564:[C]([C][C]=[C][C])[C]=C([C])[C][C][C]=C([C])[C][C][C]=O;305.2346:[C]([C][C]=[C][C][C][C]=[C][C])[C]=C([C])[C][C][C]=C([C])[C][C]C(=O)[O];325.2586:[C]([C][C]=C([C])[C][C][C]=C([C])[C][C])[C]=C([C])[C][C][C]=C([C])[C][C][C]=O;341.2354:[C]([C][C]=[C][C][C][C]=C([C])[C][C][C])[C]=C([C])[C][C][C]=C([C])[C][C]C(=O)[O];343.2696:[C]([C][C]=[C][C][C][C]=C([C])[C][C][C])[C]=C([C])[C][C][C]=C([C])[C][C]C(=O)[O];344.269:[C]([C][C]=C([C])[C][C][C]=C([C])[C][C])[C]=C([C])[C][C][C]=C([C])[C][C]C(=O)[O];355.3214:[C]([C][C]=C([C])[C][C][C]=C([C])[C][C][C]=C([C])[C])[C]=C([C])[C][C][C]=C([C])[C][C];383.33:[C]([C][C]=C([C])[C][C][C]=C([C])[C][C][C]=C([C])[C])[C]=C([C])[C][C][C]=C([C])[C][C][C]=O;384.3334:[C]([C][C]=C([C])[C][C][C]=C([C])[C][C][C]=C([C])[C])[C]=C([C])[C][C][C]=C([C])[C][C][C]=O 400.334130648 CNP0180287 C27H44O2 67.0532:[C5H7]+;69.0689:[C5H9]+;71.0846:[C5H9+H]+H+;79.0541:[C6H9-2H]+;81.0696:[C6H9]+;83.0849:[C6H11]+;85.065:[C5H6O+2H]+H+;85.0997:[C6H11+H]+H+;87.0805:[C5H8O+2H]+H+;93.0694:[C7H11-2H]+;95.0489:[C6H7O]+;95.0852:[C7H11]+;97.0641:[C6H7O+H]+H+;97.1015:[C7H12]+H+;101.0591:[C5H8O2]+H+;107.0494:[C7H9O-2H]+;107.0854:[C8H12-H]+;109.1001:[C8H12]+H+;111.0801:[C7H9O+H]+H+;111.1176:[C8H14]+H+;113.0598:[C6H9O2]+;115.074:[C6H9O2+H]+H+;121.1012:[C9H14-H]+;123.1159:[C9H15]+;127.0758:[C7H11O2]+;133.1006:[C10H15-2H]+;135.1168:[C10H15]+;137.1328:[C10H17]+;147.1157:[C11H17-2H]+;149.1313:[C11H17]+;161.0957:[C11H15O-2H]+;163.1116:[C11H15O]+;163.1487:[C12H19]+;175.1108:[C12H17O-2H]+;176.1155:[C12H17O-H]+;177.127:[C12H17O]+;205.197:[C15H25]+;229.1564:[C16H23O-2H]+;305.2346:[C20H30O2+2H]+H+;325.2586:[C23H35O-2H]+;341.2354:[C23H35O2-2H]+;343.2696:[C23H35O2]+;344.269:[C23H37O2-H]+;355.3214:[C26H42]+H+;383.33:[C27H42O]+H+;384.3334:[C27H42O+H]+H+ UHFFFAOYSA BJHPHCBHTOHNEI 502.2562511082152 67.0532_61.9;69.0689_48.6;71.0846_38.0;79.0541_38.0;81.0696_219.8;83.0849_119.9;85.065_59.3;85.0997_60.6;87.0805_30.6;93.0694_93.2;95.0489_30.0;95.0852_353.0;97.0641_73.3;97.1015_47.3;101.0591_53.9;107.0494_55.9;107.0854_199.8;109.1001_113.2;111.0801_32.0;111.1176_44.0;113.0598_226.4;115.074_33.3;121.1012_99.9;123.1159_38.6;127.0758_73.3;133.1006_79.9;135.1168_73.3;137.1328_28.6;147.1157_93.2;149.1313_45.3;161.0957_66.6;163.1116_38.6;163.1487_29.3;175.1108_99.9;176.1155_38.0;177.127_38.0;205.197_46.0;229.1564_44.6;305.2346_26.6;325.2586_153.2;341.2354_619.4;343.2696_139.9;344.269_43.3;355.3214_44.6;383.33_86.6;384.3334_66.6 46 108 1669 1669_CNP0180287 0.8680737007088347 0.7528649408269954 InChI=1S/C27H44O2/c1-5-18(16(2)3)7-6-17(4)20-10-11-22-21(20)12-13-23-24-9-8-19(28)14-26(24)27(29)15-25(22)23/h14,16-18,20-25,27,29H,5-13,15H2,1-4H3 1044.0;796.0;696.0;1244.0;1044.0;796.0;1392.0;348.0;1244.0;1492.0;696.0;1044.0;1392.0;796.0;1056.0;1244.0;1044.0;1392.0;796.0;1492.0;1244.0;1044.0;1044.0;1492.0;1244.0;1392.0;1044.0;1044.0;1156.0;1244.0;1044.0;1056.0;1056.0;1244.0;1044.0;1056.0;1156.0;1256.0;1056.0;1244.0;1044.0;1508.0;1244.0;796.0;696.0;796.0;1492.0;1056.0;360.0;460.0 2 67.0532:[C]1[C][C][C][C]1;69.0689:[C]([C])([C])[C][C];71.0846:[C]([C])([C])[C][C];79.0541:[C]1[C][C][C]([C])[C]1;81.0696:[C]1[C][C][C]([C])[C]1;83.0849:[C]([C])([C])[C]([C])[C];85.065:[C]([C])[C][C][C][O];85.0997:[C]([C])[C][C]([C])[C];93.0694:[C]1[C][C]([C][C])[C][C]1;95.0193:[C]([C]=C([C])[C][O])=O;95.0489:[C]1[C]C([C]=[C][C]1)=O;95.0852:[C]1[C][C]([C][C])[C][C]1;97.0641:[C]([C])C(=[C])[C]([C])[O];97.1015:[C]([C])[C]([C])[C]([C])[C];107.0494:[C]1[C]C([C]=C([C]1)[C])=O;107.0854:[C]1[C][C]([C]([C])[C])[C][C]1;109.1001:[C]1[C][C]([C]([C])[C])[C][C]1;111.0801:[C]([C])[C]C(=[C])[C]([C])[O];111.1176:[C]([C][C][C])[C][C]([C])[C];113.0598:C([C])([C]=[C][C]([C])[O])=O;119.0854:[C]1[C][C][C]2[C][C][C][C][C]12;121.1012:[C]1[C][C][C]2[C][C][C][C][C]12;123.1159:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;127.0758:[C][C]C([C]=[C][C]([C])[O])=O;133.1006:[C]1[C][C][C]2[C][C][C][C]([C])[C]12;135.0789:[C]([C])[C][C]([C])[C]=[C]C([C])=O;135.1168:[C]1[C][C][C]2[C][C][C][C]([C])[C]12;137.1328:[C]1[C][C]([C]([C])[C])[C]([C][C])[C]1;145.0637:[C]1[C]C([C]=C2[C]1[C][C][C][C]2)=O;147.1157:[C]1[C][C]([C][C])[C]2[C][C][C][C][C]12;149.1313:[C]1[C][C]([C][C])[C]2[C][C][C][C][C]12;160.0881:[C]1[C]C([C]=C2[C]1[C]([C])[C][C][C]2)=O;161.0957:[C]1[C]C([C]=C2[C]1[C]([C])[C][C][C]2)=O;163.1116:[C]1[C][C][C]2[C][C][C][C]([C][C][O])[C]12;163.1487:[C]1[C][C]([C]([C])[C])[C]2[C][C][C][C][C]12;175.1108:[C]1[C]C([C]=C2[C]1[C]([C][C])[C][C][C]2)=O;176.1155:[C]1[C]C([C]=C2[C]1[C]([C][C])[C][C][C]2)=O;177.127:[C]1[C]C([C]=C2[C]1[C]([C][C])[C][C][C]2)=O;201.1258:[C]1[C]C([C]=C2[C]1[C]3[C][C][C][C][C]3[C][C]2)=O;205.197:[C]([C][C]([C])[C]1[C][C][C][C]1[C])[C]([C])[C]([C])[C];229.1564:[C]1[C]C([C]=[C][C]1[C]2[C][C][C]3[C][C][C][C]3[C]2[C])=O;305.2346:[C][C][C]([C])[C]1[C][C][C]2[C]1[C][C][C]3[C]([C][C][C]=O)[C][C]([C][C]23)[O];325.2586:[C]([C][C]([C])[C]1[C][C][C]2[C]1[C][C][C]([C]3[C][C]C([C]=[C]3)=O)[C]2)[C][C]([C])[C];341.2354:[C]([C][C]([C])[C]1[C][C][C]2[C]1[C][C][C]3[C]4[C][C]C([C]=C4[C]([C][C]23)[O])=O)[C][C];343.2696:[C]([C][C]([C])[C]1[C][C][C]2[C]1[C][C][C]3[C]4[C][C]C([C]=C4[C]([C][C]23)[O])=O)[C][C];344.269:[C]([C][C]([C])[C]1[C][C][C]2[C]1[C][C][C]3[C]4[C][C]C([C]=C4[C]([C][C]23)[O])=O)[C][C];349.3481:[C]([C])[C]([C][C][C]([C])[C]([C])[C]1[C][C][C]([C][C][C])[C]([C][C][O])[C]1[C])[C]([C])[C];355.3214:[C]([C])[C]([C][C][C]([C])[C]1[C][C][C]2[C]1[C][C][C]3[C]([C][C])C(=[C])[C][C][C]23)[C]([C])[C];383.33:[C]([C])[C]([C][C][C]([C])[C]1[C][C][C]2[C]1[C][C][C]3[C]4[C][C]C([C]=C4[C][C][C]23)=O)[C]([C])[C];384.3334:[C]([C])[C]([C][C][C]([C])[C]1[C][C][C]2[C]1[C][C][C]3[C]4[C][C]C([C]=C4[C][C][C]23)=O)[C]([C])[C] 400.334130648 CNP0228016 C27H44O2 67.0532:[C5H7]+;69.0689:[C5H10-H]+;71.0846:[C5H10]+H+;79.0541:[C6H9-2H]+;81.0696:[C6H9]+;83.0849:[C6H12-H]+;85.065:[C5H8O]+H+;85.0997:[C6H13]+;93.0694:[C7H11-2H]+;95.0193:[C5H4O2-H]+;95.0489:[C6H6O]+H+;95.0852:[C7H11]+;97.0641:[C6H8O]+H+;97.1015:[C7H14-H]+;107.0494:[C7H6O]+H+;107.0854:[C8H13-2H]+;109.1001:[C8H13]+;111.0801:[C7H10O]+H+;111.1176:[C8H16-H]+;113.0598:[C6H7O2+H]+H+;119.0854:[C9H13-2H]+;121.1012:[C9H13]+;123.1159:[C9H15]+;127.0758:[C7H9O2+H]+H+;133.1006:[C10H15-2H]+;135.0789:[C9H11O]+;135.1168:[C10H15]+;137.1328:[C10H17]+;145.0637:[C10H10O-H]+;147.1157:[C11H17-2H]+;149.1313:[C11H17]+;160.0881:[C11H12O]+;161.0957:[C11H12O]+H+;163.1116:[C11H17O-2H]+;163.1487:[C12H19]+;175.1108:[C12H14O]+H+;176.1155:[C12H14O+H]+H+;177.127:[C12H14O+2H]+H+;201.1258:[C14H16O]+H+;205.197:[C15H27-2H]+;229.1564:[C16H21O]+;305.2346:[C20H30O2+2H]+H+;325.2586:[C23H35O-2H]+;341.2354:[C23H34O2-H]+;343.2696:[C23H34O2]+H+;344.269:[C23H34O2+H]+H+;349.3481:[C24H43O+H]+H+;355.3214:[C26H42]+H+;383.33:[C27H42O]+H+;384.3334:[C27H42O+H]+H+ UHFFFAOYSA GGBLTSFYLCGVAG 491.5456904016841 67.0532_61.9;69.0689_48.6;71.0846_38.0;79.0541_38.0;81.0696_219.8;83.0849_119.9;85.065_59.3;85.0997_60.6;93.0694_93.2;95.0193_51.3;95.0489_30.0;95.0852_353.0;97.0641_73.3;97.1015_47.3;107.0494_55.9;107.0854_199.8;109.1001_113.2;111.0801_32.0;111.1176_44.0;113.0598_226.4;119.0854_79.9;121.1012_99.9;123.1159_38.6;127.0758_73.3;133.1006_79.9;135.0789_36.6;135.1168_73.3;137.1328_28.6;145.0637_33.3;147.1157_93.2;149.1313_45.3;160.0881_38.0;161.0957_66.6;163.1116_38.6;163.1487_29.3;175.1108_99.9;176.1155_38.0;177.127_38.0;201.1258_28.0;205.197_46.0;229.1564_44.6;305.2346_26.6;325.2586_153.2;341.2354_619.4;343.2696_139.9;344.269_43.3;349.3481_51.3;355.3214_44.6;383.33_86.6;384.3334_66.6 50 108 1669 1669_CNP0228016 0.9351953186226784 0.7526878086257547 InChI=1S/C27H44O2/c1-5-18(16(2)3)7-6-17(4)21-10-12-25-23(21)11-13-24-22-9-8-20(28)14-19(22)15-26(29)27(24)25/h15-18,20-25,27-28H,5-14H2,1-4H3 1044.0;796.0;696.0;1244.0;1044.0;796.0;1392.0;348.0;1492.0;1156.0;1056.0;1592.0;1392.0;1044.0;960.0;796.0;1392.0;1244.0;1044.0;696.0;796.0;1492.0;1244.0;1044.0;1044.0;1492.0;1392.0;1244.0;1044.0;1156.0;1244.0;1044.0;1056.0;1056.0;1256.0;1044.0;1056.0;1144.0;1044.0;1044.0;1244.0;1044.0;1508.0;1244.0;796.0;696.0;796.0;1492.0;1056.0;360.0;460.0 2 67.0532:[C]1[C][C][C][C]1;69.0689:[C]([C])([C])[C][C];71.0846:[C]([C])([C])[C][C];79.0541:[C]1[C][C][C]([C])[C]1;81.0696:[C]1[C][C][C]([C])[C]1;83.0849:[C]([C])([C])[C]([C])[C];85.065:[C]([C][C]([C])[O])[C];85.0997:[C]([C])[C][C]([C])[C];87.0805:[C]([C][C]([C])[O])[C];91.0538:[C]1[C][C][C]C(=[C])[C]1;93.0694:[C]1[C][C][C]C(=[C])[C]1;95.0193:[C]([C][C][O])=[C][C]=O;95.0489:C([C])(=[C][C]=O)[C][C];95.0852:[C]1[C][C]([C][C])[C][C]1;97.0641:[C]1[C][C]([C][C][C]1)[O];97.1015:[C]([C])[C]([C])[C]([C])[C];107.0494:[C]1=[C]C([C][C][C]1[C])=O;107.0854:[C]1[C][C]([C]([C])[C])[C][C]1;109.1001:[C]1[C][C]([C]([C])[C])[C][C]1;111.0801:[C]1[C][C]([C]C(=[C])[C]1)[O];111.1176:[C]([C][C][C])[C][C]([C])[C];113.0598:[C]([C][C]([C])[O])=[C][C]=O;119.0854:[C]1[C][C][C]2[C][C][C][C][C]12;121.1012:[C]1[C][C][C]2[C][C][C][C][C]12;123.1159:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;127.0758:[C][C][C]([C][C]=[C][C]=O)[O];135.0789:[C]([C])[C]1[C]([C])[C]=[C]C([C]1)=O;135.1168:[C]1[C][C]([C]([C])[C])[C]([C][C])[C]1;137.1328:[C]1[C][C]([C]([C])[C])[C]([C][C])[C]1;145.0637:[C]1[C][C][C]C2=[C]C([C][C][C]12)=O;147.1157:[C]1[C][C]([C][C])[C]2[C][C][C][C][C]12;149.1313:[C]1[C][C]([C][C])[C]2[C][C][C][C][C]12;160.0881:[C]1[C][C][C]C2=[C]C([C][C]([C])[C]12)=O;161.0957:[C]1[C][C][C]C2=[C]C([C][C]([C])[C]12)=O;163.1116:[C]1[C][C][C]C2=[C]C([C][C]([C])[C]12)=O;163.1487:[C]1[C][C]([C]([C])[C])[C]2[C][C][C][C][C]12;175.1108:[C]1[C][C][C]C2=[C]C([C][C]([C][C])[C]12)=O;176.1155:[C]1[C][C]([C][C])[C]2[C][C][C][C]([C]12)[C]=O;177.127:[C]1[C][C]([C][C])[C]2[C][C][C][C]([C]12)[C]=O;201.1258:[C]1[C][C][C]2[C][C][C]3[C]([C])[C]=[C]C([C]3[C]12)=O;205.197:[C]([C][C]([C])[C]1[C][C][C][C]1[C])[C]([C])[C]([C])[C];229.1564:[C]1[C][C]([C]([C])[C])[C]2[C][C][C]3[C][C]=[C]C([C]3[C]12)=O;305.2346:[C][C][C]([C])[C]1[C][C][C]2[C]1[C][C][C]([C]3[C][C][C]([C][C]3)[O])[C]2[C]=O;325.2586:[C]([C][C]([C])[C]1[C][C][C]2[C]1[C][C][C]3[C]([C])[C]=[C]C([C]32)=O)[C]([C])[C]([C])[C];341.2354:[C]([C][C]([C])[C]1[C][C][C]2[C]1[C][C][C]3[C]4[C][C][C]([C]C4=[C]C([C]32)=O)[O])[C][C];343.2696:[C]([C][C]([C])[C]1[C][C][C]2[C]1[C][C][C]3[C]4[C][C][C]([C]C4=[C]C([C]32)=O)[O])[C][C];344.269:[C]([C][C]([C])[C]1[C][C][C]2[C]1[C][C][C]3[C]4[C][C][C]([C]C4=[C]C([C]32)=O)[O])[C][C];349.3481:[C]([C])[C]([C][C][C]([C])[C]([C])[C]1[C][C][C]([C][C][C][C]([C])[O])[C][C]1[C])[C]([C])[C];355.3214:[C]([C])[C]([C][C][C]([C])[C]1[C][C][C]2[C]1[C][C][C]([C]3[C][C][C][C]C3=[C])[C]2)[C]([C])[C];383.33:[C]([C])[C]([C][C][C]([C])[C]1[C][C][C]2[C]1[C][C][C]3[C]4[C][C][C][C]C4=[C]C([C]32)=O)[C]([C])[C];384.3334:[C]([C])[C]([C][C][C]([C])[C]1[C][C][C]2[C]1[C][C][C]3[C]4[C][C][C][C]C4=[C]C([C]32)=O)[C]([C])[C] 400.334130648 CNP0352527 C27H44O2 67.0532:[C5H7]+;69.0689:[C5H10-H]+;71.0846:[C5H10]+H+;79.0541:[C6H9-2H]+;81.0696:[C6H9]+;83.0849:[C6H12-H]+;85.065:[C5H9O]+;85.0997:[C6H13]+;87.0805:[C5H9O+H]+H+;91.0538:[C7H8-H]+;93.0694:[C7H8]+H+;95.0193:[C5H5O2-2H]+;95.0489:[C6H6O]+H+;95.0852:[C7H11]+;97.0641:[C6H9O]+;97.1015:[C7H14-H]+;107.0494:[C7H6O]+H+;107.0854:[C8H13-2H]+;109.1001:[C8H13]+;111.0801:[C7H10O]+H+;111.1176:[C8H16-H]+;113.0598:[C6H7O2+H]+H+;119.0854:[C9H13-2H]+;121.1012:[C9H13]+;123.1159:[C9H15]+;127.0758:[C7H9O2+H]+H+;135.0789:[C9H10O]+H+;135.1168:[C10H17-2H]+;137.1328:[C10H17]+;145.0637:[C10H10O-H]+;147.1157:[C11H17-2H]+;149.1313:[C11H17]+;160.0881:[C11H12O]+;161.0957:[C11H12O]+H+;163.1116:[C11H12O+2H]+H+;163.1487:[C12H19]+;175.1108:[C12H14O]+H+;176.1155:[C12H17O-H]+;177.127:[C12H17O]+;201.1258:[C14H17O]+;205.197:[C15H27-2H]+;229.1564:[C16H21O]+;305.2346:[C20H30O2+2H]+H+;325.2586:[C23H35O-2H]+;341.2354:[C23H34O2-H]+;343.2696:[C23H34O2]+H+;344.269:[C23H34O2+H]+H+;349.3481:[C24H43O+H]+H+;355.3214:[C26H42]+H+;383.33:[C27H42O]+H+;384.3334:[C27H42O+H]+H+ UHFFFAOYSA AJFCALALFFWFPQ 491.4300407473708 67.0532_61.9;69.0689_48.6;71.0846_38.0;79.0541_38.0;81.0696_219.8;83.0849_119.9;85.065_59.3;85.0997_60.6;87.0805_30.6;91.0538_106.6;93.0694_93.2;95.0193_51.3;95.0489_30.0;95.0852_353.0;97.0641_73.3;97.1015_47.3;107.0494_55.9;107.0854_199.8;109.1001_113.2;111.0801_32.0;111.1176_44.0;113.0598_226.4;119.0854_79.9;121.1012_99.9;123.1159_38.6;127.0758_73.3;135.0789_36.6;135.1168_73.3;137.1328_28.6;145.0637_33.3;147.1157_93.2;149.1313_45.3;160.0881_38.0;161.0957_66.6;163.1116_38.6;163.1487_29.3;175.1108_99.9;176.1155_38.0;177.127_38.0;201.1258_28.0;205.197_46.0;229.1564_44.6;305.2346_26.6;325.2586_153.2;341.2354_619.4;343.2696_139.9;344.269_43.3;349.3481_51.3;355.3214_44.6;383.33_86.6;384.3334_66.6 51 108 1669 1669_CNP0352527 0.9319026066971063 0.7428938936532634 InChI=1S/C27H44O2/c1-17(2)25(29)11-6-18(3)22-9-10-23-21-8-7-19-16-20(28)12-14-26(19,4)24(21)13-15-27(22,23)5/h7,17-18,20-24,28H,6,8-16H2,1-5H3 1244.0;1044.0;1144.0;1244.0;1044.0;1044.0;348.0;1144.0;448.0;1520.0;1244.0;1244.0;1044.0;1044.0;1044.0;1156.0;1244.0;1056.0;1044.0;796.0;1091.0;1156.0;1056.0;1044.0;1244.0;1856.0;1044.0;1044.0;1156.0;1056.0;1044.0;1156.0;1244.0;796.0;1044.0;1156.0;1244.0;1144.0;796.0;1244.0;1044.0;1244.0;908.0;1392.0;1244.0;796.0;696.0;796.0;1439.0;360.0;460.0 2 67.0532:[C][C][C][C][C];69.0689:[C][C][C][C][C];71.0846:[C][C][C][C][C];79.0541:[C]1[C][C][C]([C])[C]1;81.0696:[C]1[C][C][C]([C])[C]1;83.0849:[C][C][C][C]([C])[C];85.065:[C]([C])([C])C([C])=O;85.0997:[C][C][C][C]([C])[C];87.0805:[C]([C])([C])C([C])=O;91.0538:[C]1[C][C][C][C][C]1[C];93.0694:[C]1[C][C]C([C])([C])[C]1;95.0489:[C]([C][C]([C])[C])[C]=O;95.0852:[C]1[C][C]C([C])([C])[C]1;97.0641:[C]([C][C]([C])[C])[C]=O;97.1015:[C][C][C][C]([C])[C][C];105.0698:[C]1[C][C][C]C(=[C])[C]1[C];107.0494:[C]1[C][C]([C]C(=[C])[C]1)[O];107.0854:[C]1[C][C][C]C(=[C])[C]1[C];109.1001:[C]1[C][C]([C][C])[C]([C])[C]1;111.0801:[C]([C][C][C])C([C][C])=O;111.1176:[C]([C][C][C])[C][C]([C])[C];119.0854:[C][C]=C1[C][C][C][C][C]1[C];121.1012:[C][C]=C1[C][C][C][C][C]1[C];123.1159:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;133.1006:[C]1[C][C]C2([C])[C][C][C][C][C]12;135.0789:[C]1[C][C]([C][C]C1([C])[C][C])[O];135.1168:[C]1[C][C]C2([C])[C][C][C][C][C]12;137.1328:[C]1[C][C]([C]([C])[C])C([C])([C])[C]1;145.1001:[C]1[C]=C2[C][C][C][C]C2([C])[C][C]1;147.1157:[C]1[C]=C2[C][C][C][C]C2([C])[C][C]1;149.1313:[C]1[C][C]C2([C])[C][C][C][C]([C])[C]12;159.115:[C]1[C]=C2[C][C][C][C]C2([C])[C]([C])[C]1;161.0957:[C]1[C]=C2[C][C]([C][C][C]2[C]([C])[C]1)[O];163.1116:[C]1[C]=C2[C][C]([C][C]C2([C])[C][C]1)[O];163.1487:[C]1[C][C]([C][C])C2([C])[C][C][C][C][C]12;173.131:[C]1[C]=C2[C][C][C][C]C2([C])[C]([C][C])[C]1;175.1108:[C]1[C]=C2[C][C]([C][C][C]2[C]([C][C])[C]1)[O];176.1155:[C]1[C]=C2[C][C]([C][C][C]2[C]([C][C])[C]1)[O];177.127:[C]1[C]=C2[C][C]([C][C]C2([C])[C]([C])[C]1)[O];199.1466:[C]1[C]=[C][C]([C])[C]2[C][C]C3([C])[C][C][C][C]3[C]12;205.197:[C]1[C][C]([C]([C])[C][C])C2([C])[C][C][C][C]([C])[C]12;229.1564:[C]1[C]=C2[C][C]([C][C][C]2[C]3[C][C][C]([C])[C]([C])[C]13)[O];253.196:[C]1[C]=C2[C][C][C][C]C2([C])[C]3[C][C]C4([C])[C][C][C][C]4[C]13;305.2346:[C]([C]=[C][C][C][O])[C][C]1[C][C][C]([C]([C])[C][C]C([C]([C])[C])=O)[C]1[C];325.2586:[C]1[C]=C([C])[C]([C])[C]2[C][C]C3([C])[C]([C][C][C]3[C]12)[C]([C])[C][C]C([C][C])=O;341.2354:[C]1[C]=C2[C][C]([C][C]C2([C])[C]3[C][C]C4([C])[C]([C][C][C]4[C]13)[C][C][C][C]=O)[O];343.2696:[C]1[C]=C2[C][C]([C][C]C2([C])[C]3[C][C]C4([C])[C]([C][C][C]4[C]13)[C][C][C][C]=O)[O];344.269:[C]1[C]=C2[C][C]([C][C]C2([C])[C]3[C][C]C4([C])[C]([C][C][C]4[C]13)[C][C][C][C]=O)[O];355.3214:[C]1[C]=C([C])C([C])([C][C])[C]2[C][C]C3([C])[C]([C][C][C]3[C]12)[C]([C])[C][C][C][C]([C])[C];383.33:[C]1[C]=C2[C][C][C][C]C2([C])[C]3[C][C]C4([C])[C]([C][C][C]4[C]13)[C]([C])[C][C]C([C]([C])[C])=O;384.3334:[C]1[C]=C2[C][C][C][C]C2([C])[C]3[C][C]C4([C])[C]([C][C][C]4[C]13)[C]([C])[C][C]C([C]([C])[C])=O 400.334130648 CNP0167394 C27H44O2 67.0532:[C5H9-2H]+;69.0689:[C5H9]+;71.0846:[C5H9+H]+H+;79.0541:[C6H9-2H]+;81.0696:[C6H9]+;83.0849:[C6H11]+;85.065:[C5H9O]+;85.0997:[C6H11+H]+H+;87.0805:[C5H9O+H]+H+;91.0538:[C7H9-2H]+;93.0694:[C7H11-2H]+;95.0489:[C6H9O-2H]+;95.0852:[C7H11]+;97.0641:[C6H9O]+;97.1015:[C7H13]+;105.0698:[C8H10-H]+;107.0494:[C7H9O-2H]+;107.0854:[C8H10]+H+;109.1001:[C8H13]+;111.0801:[C7H12O-H]+;111.1176:[C8H15]+;119.0854:[C9H12-H]+;121.1012:[C9H12]+H+;123.1159:[C9H15]+;133.1006:[C10H15-2H]+;135.0789:[C9H13O-2H]+;135.1168:[C10H15]+;137.1328:[C10H17]+;145.1001:[C11H14-H]+;147.1157:[C11H14]+H+;149.1313:[C11H17]+;159.115:[C12H16-H]+;161.0957:[C11H15O-2H]+;163.1116:[C11H16O-H]+;163.1487:[C12H19]+;173.131:[C13H18-H]+;175.1108:[C12H17O-2H]+;176.1155:[C12H17O-H]+;177.127:[C12H18O-H]+;199.1466:[C15H21-2H]+;205.197:[C15H25]+;229.1564:[C16H23O-2H]+;253.196:[C19H27-2H]+;305.2346:[C20H32O2]+H+;325.2586:[C23H35O-2H]+;341.2354:[C23H34O2-H]+;343.2696:[C23H34O2]+H+;344.269:[C23H34O2+H]+H+;355.3214:[C26H42]+H+;383.33:[C27H42O]+H+;384.3334:[C27H42O+H]+H+ UHFFFAOYSA PGLNLCWHYQYRGQ 485.0355914433556 67.0532_61.9;69.0689_48.6;71.0846_38.0;79.0541_38.0;81.0696_219.8;83.0849_119.9;85.065_59.3;85.0997_60.6;87.0805_30.6;91.0538_106.6;93.0694_93.2;95.0489_30.0;95.0852_353.0;97.0641_73.3;97.1015_47.3;105.0698_93.2;107.0494_55.9;107.0854_199.8;109.1001_113.2;111.0801_32.0;111.1176_44.0;119.0854_79.9;121.1012_99.9;123.1159_38.6;133.1006_79.9;135.0789_36.6;135.1168_73.3;137.1328_28.6;145.1001_38.0;147.1157_93.2;149.1313_45.3;159.115_56.6;161.0957_66.6;163.1116_38.6;163.1487_29.3;173.131_30.0;175.1108_99.9;176.1155_38.0;177.127_38.0;199.1466_41.3;205.197_46.0;229.1564_44.6;253.196_38.6;305.2346_26.6;325.2586_153.2;341.2354_619.4;343.2696_139.9;344.269_43.3;355.3214_44.6;383.33_86.6;384.3334_66.6 51 108 1669 1669_CNP0167394 0.9509042963367197 0.7321708974294321 InChI=1S/C27H44O2/c1-17(2)25(29)11-6-18(3)22-9-10-23-21-8-7-19-16-20(28)12-14-26(19,4)24(21)13-15-27(22,23)5/h8,17-20,22-24,28H,6-7,9-16H2,1-5H3 1244.0;1044.0;1144.0;1244.0;1044.0;1044.0;348.0;1144.0;448.0;1156.0;1244.0;1044.0;1044.0;1044.0;1492.0;1156.0;1044.0;796.0;1091.0;1492.0;1244.0;1044.0;1408.0;1856.0;1244.0;1044.0;1156.0;1044.0;1144.0;1156.0;1244.0;796.0;1144.0;1156.0;1244.0;1144.0;796.0;1244.0;1144.0;1244.0;908.0;1392.0;1244.0;796.0;696.0;796.0;1439.0;360.0;460.0 2 67.0532:[C][C][C][C][C];69.0689:[C][C][C][C][C];71.0846:[C][C][C][C][C];79.0541:[C]1[C][C][C]([C])[C]1;81.0696:[C]1[C][C][C]([C])[C]1;83.0849:[C][C][C][C]([C])[C];85.065:[C]([C])([C])C([C])=O;85.0997:[C][C][C][C]([C])[C];87.0805:[C]([C])([C])C([C])=O;93.0694:[C]1[C][C][C][C][C]1[C];95.0489:[C]1[C][C]([C][C][C]1)[O];95.0852:[C]1[C][C]C([C])([C])[C]1;97.0641:[C]1[C][C]([C][C][C]1)[O];97.1015:[C][C][C][C]([C])[C][C];105.0698:[C]=1[C][C]C([C])([C])[C][C]1;107.0854:[C]1[C][C][C][C]([C])[C]1[C];109.1001:[C]1[C][C]([C][C])[C]([C])[C]1;111.0801:[C]1[C][C]([C][C][C]1[C])[O];111.1176:[C]([C][C][C])[C][C]([C])[C];119.0854:[C]=1[C][C]([C])C([C])([C])[C][C]1;121.1012:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;123.1159:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;133.1006:[C]1[C][C]C2([C])[C][C][C][C][C]12;135.0789:[C]1[C][C]([C][C]C1([C])[C][C])[O];135.1168:[C]1[C][C]([C]([C])[C])C([C])([C])[C]1;137.1328:[C]1[C][C]([C]([C])[C])C([C])([C])[C]1;145.1001:[C]=1[C][C]2[C][C][C][C]C2([C])[C][C]1;147.1157:[C]1[C][C]C2([C])[C][C][C]C(=[C])[C]12;149.1313:[C]1[C][C]C2([C])[C][C][C]C(=[C])[C]12;159.115:[C]=1[C][C]2[C][C][C][C]C2([C])[C]([C])[C]1;161.0957:[C]=1[C][C]2[C][C]([C][C][C]2[C]([C])[C]1)[O];163.1116:[C]=1[C][C]2[C][C]([C][C]C2([C])[C][C]1)[O];163.1487:[C]([C])=C1[C]2[C][C][C]C2([C])[C][C][C]1;173.131:[C]=1[C][C]2[C][C][C][C]C2([C])[C]([C][C])[C]1;175.1108:[C]=1[C][C]2[C][C]([C][C][C]2[C]([C][C])[C]1)[O];176.1155:[C]=1[C][C]2[C][C]([C][C][C]2[C]([C][C])[C]1)[O];177.127:[C]=1[C][C]2[C][C]([C][C]C2([C])[C]([C])[C]1)[O];199.1466:[C]=1[C][C][C]([C])[C]2[C][C]C3([C])[C][C][C][C]3C12;205.197:[C]([C])=C1[C]2[C][C][C]([C]([C])[C])C2([C])[C][C][C]1;229.1564:[C]1[C][C]([C]([C])[C][C][C]=O)C2([C])[C][C][C]C(=[C])[C]12;253.196:[C]=1[C][C]2[C][C][C][C]C2([C])[C]3[C][C]C4([C])[C][C][C][C]4C13;305.2346:[C]([C][C][C][C][O])=[C][C]1[C][C][C]([C]([C])[C][C]C([C]([C])[C])=O)[C]1[C];325.2586:[C]=1[C][C]([C])[C]([C])[C]2[C][C]C3([C])[C]([C][C][C]3C12)[C]([C])[C][C]C([C][C])=O;341.2354:[C]=1[C][C]2[C][C]([C][C]C2([C])[C]3[C][C]C4([C])[C]([C][C][C]4C13)[C][C][C][C]=O)[O];343.2696:[C]=1[C][C]2[C][C]([C][C]C2([C])[C]3[C][C]C4([C])[C]([C][C][C]4C13)[C][C][C][C]=O)[O];344.269:[C]=1[C][C]2[C][C]([C][C]C2([C])[C]3[C][C]C4([C])[C]([C][C][C]4C13)[C][C][C][C]=O)[O];355.3214:[C]=1[C][C]([C])C([C])([C][C])[C]2[C][C]C3([C])[C]([C][C][C]3C12)[C]([C])[C][C][C][C]([C])[C];383.33:[C]=1[C][C]2[C][C][C][C]C2([C])[C]3[C][C]C4([C])[C]([C][C][C]4C13)[C]([C])[C][C]C([C]([C])[C])=O;384.3334:[C]=1[C][C]2[C][C][C][C]C2([C])[C]3[C][C]C4([C])[C]([C][C][C]4C13)[C]([C])[C][C]C([C]([C])[C])=O 400.334130648 CNP0256821 C27H44O2 67.0532:[C5H9-2H]+;69.0689:[C5H9]+;71.0846:[C5H9+H]+H+;79.0541:[C6H9-2H]+;81.0696:[C6H9]+;83.0849:[C6H11]+;85.065:[C5H9O]+;85.0997:[C6H11+H]+H+;87.0805:[C5H9O+H]+H+;93.0694:[C7H10-H]+;95.0489:[C6H9O-2H]+;95.0852:[C7H11]+;97.0641:[C6H9O]+;97.1015:[C7H13]+;105.0698:[C8H10-H]+;107.0854:[C8H12-H]+;109.1001:[C8H13]+;111.0801:[C7H12O-H]+;111.1176:[C8H15]+;119.0854:[C9H12-H]+;121.1012:[C9H15-2H]+;123.1159:[C9H15]+;133.1006:[C10H14-H]+;135.0789:[C9H13O-2H]+;135.1168:[C10H17-2H]+;137.1328:[C10H17]+;145.1001:[C11H14-H]+;147.1157:[C11H15]+;149.1313:[C11H15+H]+H+;159.115:[C12H16-H]+;161.0957:[C11H15O-2H]+;163.1116:[C11H16O-H]+;163.1487:[C12H17+H]+H+;173.131:[C13H18-H]+;175.1108:[C12H17O-2H]+;176.1155:[C12H17O-H]+;177.127:[C12H18O-H]+;199.1466:[C15H21-2H]+;205.197:[C15H23+H]+H+;229.1564:[C16H23O-2H]+;253.196:[C19H27-2H]+;305.2346:[C20H32O2]+H+;325.2586:[C23H35O-2H]+;341.2354:[C23H34O2-H]+;343.2696:[C23H34O2]+H+;344.269:[C23H34O2+H]+H+;355.3214:[C26H42]+H+;383.33:[C27H42O]+H+;384.3334:[C27H42O+H]+H+ UHFFFAOYSA HUEKQDSAUGWXNI 478.034544779889 67.0532_61.9;69.0689_48.6;71.0846_38.0;79.0541_38.0;81.0696_219.8;83.0849_119.9;85.065_59.3;85.0997_60.6;87.0805_30.6;93.0694_93.2;95.0489_30.0;95.0852_353.0;97.0641_73.3;97.1015_47.3;105.0698_93.2;107.0854_199.8;109.1001_113.2;111.0801_32.0;111.1176_44.0;119.0854_79.9;121.1012_99.9;123.1159_38.6;133.1006_79.9;135.0789_36.6;135.1168_73.3;137.1328_28.6;145.1001_38.0;147.1157_93.2;149.1313_45.3;159.115_56.6;161.0957_66.6;163.1116_38.6;163.1487_29.3;173.131_30.0;175.1108_99.9;176.1155_38.0;177.127_38.0;199.1466_41.3;205.197_46.0;229.1564_44.6;253.196_38.6;305.2346_26.6;325.2586_153.2;341.2354_619.4;343.2696_139.9;344.269_43.3;355.3214_44.6;383.33_86.6;384.3334_66.6 49 108 1669 1669_CNP0256821 0.938904113501019 0.7193535813226152 InChI=1S/C27H44O2/c1-18(2)6-5-7-19(3)23-10-11-24-22-9-8-20-16-21(29)12-15-27(20,17-28)25(22)13-14-26(23,24)4/h6,8,19,21-25,28-29H,5,7,9-17H2,1-4H3 796.0;348.0;448.0;1244.0;1044.0;348.0;796.0;1392.0;448.0;1856.0;1244.0;1144.0;1308.0;796.0;1392.0;696.0;896.0;1392.0;1244.0;1144.0;1244.0;908.0;1044.0;1244.0;348.0;1160.0;1492.0;1392.0;960.0;448.0;1244.0;796.0;960.0;1244.0;1156.0;1044.0;796.0;360.0;460.0;1244.0;1044.0;1244.0;1144.0;1044.0;1044.0;1144.0;1044.0;1044.0 2 67.0532:[C]([C][C])=[C][C];69.0689:[C]([C])=C([C])[C];71.0846:[C]([C])=C([C])[C];79.0541:[C]1[C][C][C]([C])[C]1;81.0696:[C]1[C][C][C]([C])[C]1;83.0849:[C]([C][C])=C([C])[C];85.065:[C]([C])[C]([C])[C][O];85.0997:[C]([C][C])=C([C])[C];87.0805:[C][C][C]([C][C])[O];93.0694:[C]1[C][C]C([C])([C])[C]1;95.0489:[C]1[C][C]([C][C][C]1)[O];95.0852:[C]([C][C][C][C])=[C][C];97.0641:[C][C][C]([C][C]=[C])[O];97.1015:[C]([C][C][C][C])=[C][C];101.0591:[C]([C][C][O])[C][C][O];107.0494:[C]1[C][C]([C]C(=[C])[C]1)[O];107.0854:[C]([C][C][C]([C])[C])=[C][C];109.1001:[C]([C][C][C]([C])[C])=[C][C];111.0801:[C]1[C][C]([C]C(=[C])[C]1)[O];111.1176:[C]([C][C][C][C])=C([C])[C];113.0598:[C]([C][C][O])[C]([C][O])[C];115.074:[C]([C][C]([C])[O])[C][C][O];121.1012:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;123.1159:[C]([C][C][C]([C])[C])=C([C])[C];127.0758:[C]1[C][C]([C][C][C]1[C][O])[O];133.1006:[C]1[C][C]C2([C])[C][C][C][C][C]12;135.0789:[C][C]=C1[C][C]([C][C][C]1[C])[O];135.1168:[C]1[C][C]C2([C])[C][C][C][C][C]12;137.1328:[C]([C][C][C]([C])[C][C])=C([C])[C];147.1157:[C]1[C][C]C2([C])[C][C][C][C]([C])[C]12;149.1313:[C]1[C][C]C2([C])[C][C][C][C]([C])[C]12;160.0881:[C]1[C]=C2[C][C]([C][C][C]2[C]([C])[C]1)[O];161.0957:[C]1[C]=C2[C][C]([C][C][C]2[C]([C])[C]1)[O];163.1116:[C]1[C]=C2[C][C]([C][C][C]2[C]([C])[C]1)[O];163.1487:[C]1[C][C]([C][C])C2([C])[C][C][C][C][C]12;175.1108:[C]1[C]=C2[C][C]([C][C][C]2[C]([C][C])[C]1)[O];176.1155:[C]1[C]=C2[C][C]([C][C][C]2[C]([C][C])[C]1)[O];177.127:[C]1[C]=C2[C][C]([C][C][C]2[C]([C][C])[C]1)[O];205.197:[C]([C][C][C]([C])[C]1[C][C][C]C1([C])[C])=C([C])[C];229.1564:[C]1[C]=C2[C][C]([C][C][C]2[C]3[C][C][C]([C])[C]([C])[C]13)[O];305.2346:[C]1[C]=C2[C][C]([C][C]C2([C][O])[C]3[C][C]C4([C])[C]([C][C][C]4[C]13)[C])[O];307.2484:[C]([C][C][C]([C])[C]1[C][C][C]2[C]3[C][C]=C([C])[C][C]3[C][C]C12[C])=C([C])[C];325.2586:[C]([C])[C]([C])[C]1[C][C][C]2[C]3[C][C]=C4[C][C]([C][C]C4([C])[C]3[C][C]C12[C])[O];341.2354:[C][C][C][C][C]1[C][C][C]2[C]3[C][C]=C4[C][C]([C][C]C4([C][O])[C]3[C][C]C12[C])[O];343.2696:[C][C][C][C][C]1[C][C][C]2[C]3[C][C]=C4[C][C]([C][C]C4([C][O])[C]3[C][C]C12[C])[O];344.269:[C]([C])[C]([C])[C]1[C][C][C]2[C]3[C][C]=C4[C][C]([C][C]C4([C][O])[C]3[C][C]C12[C])[O];383.33:[C]([C][C][C]([C])[C]1[C][C][C]2[C]3[C][C]=C4[C][C]([C][C]C4([C])[C]3[C][C]C12[C])[O])=C([C])[C];384.3334:[C]([C][C][C]([C])[C]1[C][C][C]2[C]3[C][C]=C4[C][C]([C][C]C4([C])[C]3[C][C]C12[C])[O])=C([C])[C] 400.334130648 CNP0197432 C27H44O2 67.0532:[C5H8-H]+;69.0689:[C5H9]+;71.0846:[C5H9+H]+H+;79.0541:[C6H9-2H]+;81.0696:[C6H9]+;83.0849:[C6H11]+;85.065:[C5H8O]+H+;85.0997:[C6H11+H]+H+;87.0805:[C5H8O+2H]+H+;93.0694:[C7H11-2H]+;95.0489:[C6H7O]+;95.0852:[C7H12-H]+;97.0641:[C6H9O]+;97.1015:[C7H12]+H+;101.0591:[C5H9O2]+;107.0494:[C7H8O-H]+;107.0854:[C8H13-2H]+;109.1001:[C8H13]+;111.0801:[C7H8O+2H]+H+;111.1176:[C8H15]+;113.0598:[C6H10O2-H]+;115.074:[C6H11O2]+;121.1012:[C9H15-2H]+;123.1159:[C9H16-H]+;127.0758:[C7H11O2]+;133.1006:[C10H15-2H]+;135.0789:[C9H12O-H]+;135.1168:[C10H15]+;137.1328:[C10H18-H]+;147.1157:[C11H17-2H]+;149.1313:[C11H17]+;160.0881:[C11H14O-2H]+;161.0957:[C11H14O-H]+;163.1116:[C11H14O]+H+;163.1487:[C12H19]+;175.1108:[C12H16O-H]+;176.1155:[C12H16O]+;177.127:[C12H16O]+H+;205.197:[C15H26-H]+;229.1564:[C16H22O-H]+;305.2346:[C20H30O2+2H]+H+;307.2484:[C23H33-2H]+;325.2586:[C23H35O-2H]+;341.2354:[C23H35O2-2H]+;343.2696:[C23H35O2]+;344.269:[C23H37O2-H]+;383.33:[C27H42O]+H+;384.3334:[C27H42O+H]+H+ UHFFFAOYSA VYTVWDKLFRPKCF 469.6661161904248 67.0532_61.9;69.0689_48.6;71.0846_38.0;79.0541_38.0;81.0696_219.8;83.0849_119.9;85.065_59.3;85.0997_60.6;87.0805_30.6;93.0694_93.2;95.0489_30.0;95.0852_353.0;97.0641_73.3;97.1015_47.3;101.0591_53.9;107.0494_55.9;107.0854_199.8;109.1001_113.2;111.0801_32.0;111.1176_44.0;113.0598_226.4;115.074_33.3;121.1012_99.9;123.1159_38.6;127.0758_73.3;133.1006_79.9;135.0789_36.6;135.1168_73.3;137.1328_28.6;147.1157_93.2;149.1313_45.3;160.0881_38.0;161.0957_66.6;163.1116_38.6;163.1487_29.3;175.1108_99.9;176.1155_38.0;177.127_38.0;205.197_46.0;229.1564_44.6;305.2346_26.6;307.2484_126.5;325.2586_153.2;341.2354_619.4;343.2696_139.9;344.269_43.3;383.33_86.6;384.3334_66.6 48 108 1669 1669_CNP0197432 0.9282378715541959 0.7160947765991055 InChI=1S/C27H44O2/c1-7-27(29,17(2)3)18(4)22-10-11-23-21-9-8-19-16-20(28)12-14-25(19,5)24(21)13-15-26(22,23)6/h7-8,17-18,20-24,28-29H,1,9-16H2,2-6H3 1244.0;1044.0;1144.0;908.0;708.0;808.0;696.0;896.0;1520.0;1244.0;1244.0;1044.0;1044.0;1144.0;1156.0;1244.0;908.0;708.0;796.0;808.0;1156.0;1056.0;1044.0;1244.0;1856.0;1044.0;1044.0;1156.0;1056.0;1044.0;1156.0;1244.0;796.0;1044.0;1156.0;1244.0;1144.0;796.0;1244.0;1056.0;1244.0;908.0;1392.0;1244.0;796.0;696.0;796.0;360.0;460.0 2 67.0532:[C][C][C][C][C];69.0689:[C][C][C][C][C];71.0846:[C][C][C][C][C];79.0541:[C](=[C])[C][C]([C])[C];81.0696:[C](=[C])[C][C]([C])[C];83.0849:[C](=[C])[C][C]([C])[C];85.065:[C](=[C])[C]([C][C])[O];87.0805:[C](=[C])[C]([C][C])[O];91.0538:[C]1[C][C][C][C][C]1[C];93.0694:[C]1[C][C]C([C])([C])[C]1;95.0489:[C](=[C])[C]([C]([C])[C])[O];95.0852:[C]1[C][C]C([C])([C])[C]1;97.0641:[C](=[C])[C]([C]([C])[C])[O];97.1015:[C]1[C][C]C([C])([C])[C]1;105.0698:[C]1[C][C][C]C(=[C])[C]1[C];107.0494:[C]1[C][C]([C]C(=[C])[C]1)[O];107.0854:[C](=[C])[C]([C]([C])[C])[C][C];109.1001:[C](=[C])[C]([C]([C])[C])[C][C];111.0801:[C](=[C])C([C][C])([C][C])[O];111.1176:[C](=[C])[C]([C]([C])[C])[C][C];119.0854:[C][C]=C1[C][C][C][C][C]1[C];121.1012:[C][C]=C1[C][C][C][C][C]1[C];123.1159:[C]1[C][C]([C][C])C([C])([C])[C]1;133.1006:[C]1[C][C]C2([C])[C][C][C][C][C]12;135.0789:[C]1[C][C]([C][C]C1([C])[C][C])[O];135.1168:[C]1[C][C]C2([C])[C][C][C][C][C]12;137.1328:[C]1[C][C]([C][C])C([C])([C][C])[C]1;145.1001:[C]1[C]=C2[C][C][C][C]C2([C])[C][C]1;147.1157:[C]1[C]=C2[C][C][C][C]C2([C])[C][C]1;149.1313:[C]1[C][C]C2([C])[C][C][C][C]([C])[C]12;159.115:[C]1[C]=C2[C][C][C][C]C2([C])[C]([C])[C]1;161.0957:[C]1[C]=C2[C][C]([C][C][C]2[C]([C])[C]1)[O];163.1116:[C]1[C]=C2[C][C]([C][C]C2([C])[C][C]1)[O];163.1487:[C]1[C][C]([C][C])C2([C])[C][C][C][C][C]12;173.131:[C]1[C]=C2[C][C][C][C]C2([C])[C]([C][C])[C]1;175.1108:[C]1[C]=C2[C][C]([C][C][C]2[C]([C][C])[C]1)[O];176.1155:[C]1[C]=C2[C][C]([C][C][C]2[C]([C][C])[C]1)[O];177.127:[C]1[C]=C2[C][C]([C][C]C2([C])[C]([C])[C]1)[O];199.1466:[C]1[C]=[C][C]([C])[C]2[C][C]C3([C])[C][C][C][C]3[C]12;205.197:[C](=[C])[C]([C]([C])[C])[C]([C])[C]1[C][C][C]C1([C])[C];229.1564:[C]1[C]=C2[C][C]([C][C][C]2[C]3[C][C][C]([C])[C]([C])[C]13)[O];253.196:[C]1[C]=C2[C][C][C][C]C2([C])[C]3[C][C]C4([C])[C][C][C][C]4[C]13;305.2346:[C](=[C])C([C]([C])[C])([C]([C])[C]1[C][C][C]([C][C][C]=[C][C][C][O])[C]1[C])[O];325.2586:[C](=[C])C([C][C])([C]([C])[C]1[C][C][C]2[C]3[C][C]=C([C])[C]([C])[C]3[C][C]C12[C])[O];341.2354:[C](=[C])[C]([C][C]1[C][C][C]2[C]3[C][C]=C4[C][C]([C][C]C4([C])[C]3[C][C]C12[C])[O])[O];343.2696:[C](=[C])[C]([C][C]1[C][C][C]2[C]3[C][C]=C4[C][C]([C][C]C4([C])[C]3[C][C]C12[C])[O])[O];344.269:[C](=[C])[C]([C][C]1[C][C][C]2[C]3[C][C]=C4[C][C]([C][C]C4([C])[C]3[C][C]C12[C])[O])[O];383.33:[C](=[C])C([C]([C])[C])([C]([C])[C]1[C][C][C]2[C]3[C][C]=C4[C][C][C][C]C4([C])[C]3[C][C]C12[C])[O];384.3334:[C](=[C])C([C]([C])[C])([C]([C])[C]1[C][C][C]2[C]3[C][C]=C4[C][C][C][C]C4([C])[C]3[C][C]C12[C])[O] 400.334130648 CNP0285590 C27H44O2 67.0532:[C5H9-2H]+;69.0689:[C5H9]+;71.0846:[C5H9+H]+H+;79.0541:[C6H9-2H]+;81.0696:[C6H9]+;83.0849:[C6H9+H]+H+;85.065:[C5H8O]+H+;87.0805:[C5H8O+2H]+H+;91.0538:[C7H9-2H]+;93.0694:[C7H11-2H]+;95.0489:[C6H9O-2H]+;95.0852:[C7H11]+;97.0641:[C6H9O]+;97.1015:[C7H11+H]+H+;105.0698:[C8H10-H]+;107.0494:[C7H9O-2H]+;107.0854:[C8H13-2H]+;109.1001:[C8H13]+;111.0801:[C7H12O-H]+;111.1176:[C8H13+H]+H+;119.0854:[C9H12-H]+;121.1012:[C9H12]+H+;123.1159:[C9H15]+;133.1006:[C10H15-2H]+;135.0789:[C9H13O-2H]+;135.1168:[C10H15]+;137.1328:[C10H17]+;145.1001:[C11H14-H]+;147.1157:[C11H14]+H+;149.1313:[C11H17]+;159.115:[C12H16-H]+;161.0957:[C11H15O-2H]+;163.1116:[C11H16O-H]+;163.1487:[C12H19]+;173.131:[C13H18-H]+;175.1108:[C12H17O-2H]+;176.1155:[C12H17O-H]+;177.127:[C12H18O-H]+;199.1466:[C15H21-2H]+;205.197:[C15H24]+H+;229.1564:[C16H23O-2H]+;253.196:[C19H27-2H]+;305.2346:[C20H32O2]+H+;325.2586:[C23H35O-2H]+;341.2354:[C23H34O2-H]+;343.2696:[C23H34O2]+H+;344.269:[C23H34O2+H]+H+;383.33:[C27H42O]+H+;384.3334:[C27H42O+H]+H+ UHFFFAOYSA VJZMDHUFPFDPDV 467.5384418482748 67.0532_61.9;69.0689_48.6;71.0846_38.0;79.0541_38.0;81.0696_219.8;83.0849_119.9;85.065_59.3;87.0805_30.6;91.0538_106.6;93.0694_93.2;95.0489_30.0;95.0852_353.0;97.0641_73.3;97.1015_47.3;105.0698_93.2;107.0494_55.9;107.0854_199.8;109.1001_113.2;111.0801_32.0;111.1176_44.0;119.0854_79.9;121.1012_99.9;123.1159_38.6;133.1006_79.9;135.0789_36.6;135.1168_73.3;137.1328_28.6;145.1001_38.0;147.1157_93.2;149.1313_45.3;159.115_56.6;161.0957_66.6;163.1116_38.6;163.1487_29.3;173.131_30.0;175.1108_99.9;176.1155_38.0;177.127_38.0;199.1466_41.3;205.197_46.0;229.1564_44.6;253.196_38.6;305.2346_26.6;325.2586_153.2;341.2354_619.4;343.2696_139.9;344.269_43.3;383.33_86.6;384.3334_66.6 49 108 1669 1669_CNP0285590 0.9113058069183123 0.714863692359712 InChI=1S/C27H44O2/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-15-23(5)16-17-25-19-26(28)18-24(6)27(25)29/h16,18-22H,7-15,17H2,1-6H3 796.0;696.0;348.0;1044.0;1091.0;796.0;696.0;1408.0;348.0;1244.0;1044.0;796.0;1091.0;1144.0;796.0;1508.0;696.0;1144.0;1244.0;1044.0;1044.0;1291.0;796.0;1508.0;696.0;796.0;348.0;348.0;1244.0;1044.0;796.0;1539.0;1044.0;1408.0;796.0;843.0;743.0;1244.0;1244.0;1044.0;1091.0;1044.0;1144.0;1044.0;1044.0;1044.0;1044.0 2 67.0532:[C]([C])C([C])=[C];69.0689:[C]([C])C([C])=[C];71.0846:[C]([C])[C]([C])[C];79.0541:[C]([C]=[C][C])[C]=[C];81.0696:[C]([C])C([C])=[C][C];83.0849:[C]([C])C([C])=[C][C];85.0997:[C]([C][C])[C]([C])[C];91.0538:[C]([C]=C([C])[C])[C]=[C];93.0694:[C]([C]=C([C])[C])[C]=[C];95.0193:C([C])(=[C][C]=O)[C]=O;95.0489:C([C])(=[C])C([C]=[C])=O;95.0852:[C][C][C]C([C])=[C][C];97.0641:[C]([C])C(C([C])=[C])=O;97.1015:[C][C][C]C([C])=[C][C];105.0698:[C]([C])C([C])=[C][C][C]=[C];107.0494:C([C])(=[C])C(C([C])=[C])=O;107.0854:[C]([C])C([C])=[C][C][C]=[C];109.1001:[C]([C][C]C([C])=[C])[C][C];111.0801:[C]([C]=C([C])[C])[C][C]=O;111.1176:[C]([C][C]C([C])=[C])[C][C];119.0854:[C][C][C]C([C])=[C][C][C]=[C];121.1012:[C][C][C]C([C])=[C][C][C]=[C];123.1159:[C]([C][C]C([C])=[C])[C]([C])[C];135.0789:[C]([C])C([C])=[C][C][C]=[C][C]=O;135.1168:[C]([C][C]C([C])=[C][C][C])[C][C];137.1328:[C]([C])[C]([C])[C][C][C]C([C])=[C];145.0637:[C]([C]=[C][C])C(=[C])C(C([C])=[C])=O;147.1157:[C]([C][C]C([C])=[C][C][C]=[C])[C][C];149.1313:[C]([C][C]C([C])=[C][C][C]=[C])[C][C];160.0881:[C]([C]=[C][C])C1=[C][C][C]=C([C])C1=O;161.0957:[C]([C]=C([C])[C])C(=[C])C(C([C])=[C])=O;163.1116:[C]([C]=C([C])[C])C(=[C])C(C([C])=[C])=O;163.1487:[C]([C][C]C([C])=[C][C][C]=[C])[C]([C])[C];175.1108:[C]([C])C([C])=[C][C]C(=[C])C(C([C])=[C])=O;176.1155:[C]([C])C([C])=[C][C]C(=[C])C(C([C])=[C])=O;177.127:[C]([C][C]C([C])=[C][C][C]=[C][C]=O)[C][C];201.1258:[C][C][C]C([C])=[C][C]C1=[C][C][C]=C([C])C1=O;205.197:[C]([C][C][C]([C])[C][C][C]C([C])=[C][C][C])[C][C];229.1564:[C]([C][C]C([C])=[C][C]C1=[C][C][C]=C([C])C1=O)[C][C];305.2346:[C]([C])[C]([C])[C][C][C][C]([C])[C][C][C]C([C])=[C][C]C(=[C][C]=O)[C]=O;325.2586:[C]([C])[C]([C])[C][C][C][C]([C])[C][C][C]C([C])=[C][C]C1=[C][C][C]=C([C])C1=O;341.2354:[C][C][C][C][C][C][C][C]([C])[C][C][C]C([C])=[C][C]C1=[C]C([C]=C([C])C1=O)=O;343.2696:[C]([C])[C]([C])[C][C][C][C]([C])[C][C][C]C([C])=[C][C]C1=[C]C([C]=C([C])C1=O)=O;344.269:[C]([C])[C]([C])[C][C][C][C]([C])[C][C][C]C([C])=[C][C]C1=[C]C([C]=C([C])C1=O)=O;355.3214:[C]([C][C][C]([C])[C][C][C][C]([C])[C][C][C]C([C])=[C][C]C(=[C])[C]C([C])=[C])[C]([C])[C];383.33:[C]([C][C][C]([C])[C][C][C][C]([C])[C][C][C]C([C])=[C][C]C1=[C][C][C]=C([C])C1=O)[C]([C])[C];384.3334:[C]([C][C][C]([C])[C][C][C][C]([C])[C][C][C]C([C])=[C][C]C1=[C][C][C]=C([C])C1=O)[C]([C])[C] 400.334130648 CNP0297609 C27H44O2 67.0532:[C5H8-H]+;69.0689:[C5H8]+H+;71.0846:[C5H11]+;79.0541:[C6H7]+;81.0696:[C6H10-H]+;83.0849:[C6H10]+H+;85.0997:[C6H13]+;91.0538:[C7H9-2H]+;93.0694:[C7H9]+;95.0193:[C5H4O2-H]+;95.0489:[C6H5O+H]+H+;95.0852:[C7H12-H]+;97.0641:[C6H6O+2H]+H+;97.1015:[C7H12]+H+;105.0698:[C8H11-2H]+;107.0494:[C7H7O]+;107.0854:[C8H11]+;109.1001:[C8H14-H]+;111.0801:[C7H8O+2H]+H+;111.1176:[C8H14]+H+;119.0854:[C9H13-2H]+;121.1012:[C9H13]+;123.1159:[C9H16-H]+;135.0789:[C9H11O]+;135.1168:[C10H16-H]+;137.1328:[C10H18-H]+;145.0637:[C10H11O-2H]+;147.1157:[C11H17-2H]+;149.1313:[C11H17]+;160.0881:[C11H11O]+H+;161.0957:[C11H13O]+;163.1116:[C11H13O+H]+H+;163.1487:[C12H19]+;175.1108:[C12H15O]+;176.1155:[C12H15O]+H+;177.127:[C12H17O]+;201.1258:[C14H17O]+;205.197:[C15H26-H]+;229.1564:[C16H21O]+;305.2346:[C20H31O2+H]+H+;325.2586:[C23H35O-2H]+;341.2354:[C23H34O2-H]+;343.2696:[C23H35O2]+;344.269:[C23H35O2]+H+;355.3214:[C26H44-H]+;383.33:[C27H44O-H]+;384.3334:[C27H44O]+ UHFFFAOYSA KUDHDCJQLSZICW 466.7346666695149 67.0532_61.9;69.0689_48.6;71.0846_38.0;79.0541_38.0;81.0696_219.8;83.0849_119.9;85.0997_60.6;91.0538_106.6;93.0694_93.2;95.0193_51.3;95.0489_30.0;95.0852_353.0;97.0641_73.3;97.1015_47.3;105.0698_93.2;107.0494_55.9;107.0854_199.8;109.1001_113.2;111.0801_32.0;111.1176_44.0;119.0854_79.9;121.1012_99.9;123.1159_38.6;135.0789_36.6;135.1168_73.3;137.1328_28.6;145.0637_33.3;147.1157_93.2;149.1313_45.3;160.0881_38.0;161.0957_66.6;163.1116_38.6;163.1487_29.3;175.1108_99.9;176.1155_38.0;177.127_38.0;201.1258_28.0;205.197_46.0;229.1564_44.6;305.2346_26.6;325.2586_153.2;341.2354_619.4;343.2696_139.9;344.269_43.3;355.3214_44.6;383.33_86.6;384.3334_66.6 47 108 1669 1669_CNP0297609 0.8098874595611752 0.7123366232662505 InChI=1S/C27H44O2/c1-17(2)18(3)6-7-19(4)23-10-11-24-22-9-8-20-16-21(28)12-15-27(20,29)25(22)13-14-26(23,24)5/h8,17,19,21-25,28-29H,3,6-7,9-16H2,1-2,4-5H3 796.0;348.0;448.0;1244.0;1244.0;796.0;348.0;796.0;1392.0;448.0;1856.0;1244.0;1156.0;1320.0;1044.0;1392.0;348.0;448.0;1392.0;1156.0;1244.0;796.0;1244.0;1256.0;696.0;960.0;796.0;1060.0;696.0;796.0;1244.0;1044.0;696.0;1244.0;1492.0;1044.0;796.0;360.0;460.0;1244.0;1044.0;1256.0;1156.0;1056.0;1044.0;1156.0;1056.0;1056.0 2 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400.334130648 CNP0431996 C27H44O2 67.0532:[C5H8-H]+;69.0689:[C5H9]+;71.0846:[C5H9+H]+H+;79.0541:[C6H9-2H]+;81.0696:[C6H10-H]+;83.0849:[C6H11]+;85.065:[C5H8O]+H+;85.0997:[C6H11+H]+H+;87.0805:[C5H8O+2H]+H+;93.0694:[C7H11-2H]+;95.0489:[C6H7O]+;95.0852:[C7H11]+;97.0641:[C6H9O]+;97.1015:[C7H13]+;101.0591:[C5H9O2]+;107.0494:[C7H8O-H]+;107.0854:[C8H13-2H]+;109.1001:[C8H14-H]+;111.0801:[C7H8O+2H]+H+;111.1176:[C8H14]+H+;113.0598:[C6H9O2]+;115.074:[C6H9O2+H]+H+;121.1012:[C9H15-2H]+;123.1159:[C9H15]+;127.0758:[C7H10O2]+H+;133.1006:[C10H15-2H]+;135.0789:[C9H12O-H]+;135.1168:[C10H15]+;137.1328:[C10H18-H]+;147.1157:[C11H17-2H]+;149.1313:[C11H17]+;160.0881:[C11H14O-2H]+;161.0957:[C11H14O-H]+;163.1116:[C11H14O]+H+;163.1487:[C12H19]+;175.1108:[C12H16O-H]+;176.1155:[C12H16O]+;177.127:[C12H16O]+H+;201.1258:[C14H19O-2H]+;205.197:[C15H26-H]+;229.1564:[C16H22O-H]+;305.2346:[C20H31O2+H]+H+;325.2586:[C23H35O-2H]+;341.2354:[C23H34O2-H]+;343.2696:[C23H34O2]+H+;344.269:[C23H34O2+H]+H+;383.33:[C27H42O]+H+;384.3334:[C27H42O+H]+H+ UHFFFAOYSA NMVQMQPYIXUDDH 465.08474268597297 67.0532_61.9;69.0689_48.6;71.0846_38.0;79.0541_38.0;81.0696_219.8;83.0849_119.9;85.065_59.3;85.0997_60.6;87.0805_30.6;93.0694_93.2;95.0489_30.0;95.0852_353.0;97.0641_73.3;97.1015_47.3;101.0591_53.9;107.0494_55.9;107.0854_199.8;109.1001_113.2;111.0801_32.0;111.1176_44.0;113.0598_226.4;115.074_33.3;121.1012_99.9;123.1159_38.6;127.0758_73.3;133.1006_79.9;135.0789_36.6;135.1168_73.3;137.1328_28.6;147.1157_93.2;149.1313_45.3;160.0881_38.0;161.0957_66.6;163.1116_38.6;163.1487_29.3;175.1108_99.9;176.1155_38.0;177.127_38.0;201.1258_28.0;205.197_46.0;229.1564_44.6;305.2346_26.6;325.2586_153.2;341.2354_619.4;343.2696_139.9;344.269_43.3;383.33_86.6;384.3334_66.6 48 108 1669 1669_CNP0431996 0.9182806187809757 0.7104185833871828 InChI=1S/C27H44O2/c1-16(2)17(3)6-7-18(4)24-10-11-25-22-15-26(29)23-14-19(28)8-9-20(23)21(22)12-13-27(24,25)5/h16,18-19,21-22,24-26,28-29H,3,6-15H2,1-2,4-5H3 796.0;348.0;448.0;1156.0;1244.0;796.0;348.0;796.0;1392.0;448.0;1244.0;796.0;1156.0;1044.0;696.0;348.0;448.0;1592.0;1156.0;1244.0;796.0;1244.0;1256.0;696.0;796.0;1392.0;1592.0;696.0;796.0;1244.0;1044.0;696.0;1244.0;1492.0;1044.0;796.0;360.0;460.0;1244.0;1044.0;1256.0;1156.0;1056.0;1044.0;1156.0;1056.0;1056.0 2 67.0532:[C]([C])C(=[C])[C];69.0689:[C]([C])([C])[C]=[C];71.0846:[C]([C])([C])[C]=[C];79.0541:[C]1[C][C][C][C]=[C]1;81.0696:[C][C]C(=[C])[C][C];83.0849:[C]([C])([C])C(=[C])[C];85.065:[C]([C][C][O])[C][C];85.0997:[C]([C])([C])C(=[C])[C];93.0694:[C]([C][C]=[C])[C]([C])[C];95.0489:[C]1[C][C]([C][C]=[C]1)[O];95.0852:[C]([C][C]=[C])[C]([C])[C];97.0641:[C]1[C][C]([C][C]=[C]1)[O];97.1015:[C][C]C(=[C])[C]([C])[C];101.0591:[C]([C]C(=[C])[C][O])[O];107.0494:[C]1[C][C][C]C(=[C]1)[C][O];107.0854:[C]1[C][C]([C][C])[C]([C])[C]1;109.1001:[C]([C]C(=[C])[C][C])[C][C];111.0801:[C]1[C][C][C]C(=[C]1)[C][O];111.1176:[C]([C]C(=[C])[C][C])[C][C];113.0598:[C]([C]C(=[C][C])[C][O])[O];115.074:[C]([C]C(=[C][C])[C][O])[O];121.1012:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;123.1159:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;127.0758:[C]1[C][C]([C]C(=[C]1)[C][O])[O];133.1006:[C]1[C][C]C2([C])[C][C][C][C][C]12;135.0789:[C][C][C]1C([C])=[C][C]([C][C]1)[O];135.1168:[C]1[C][C]C2([C])[C][C][C][C][C]12;137.1328:[C]([C]C(=[C])[C]([C])[C])[C]([C])[C];147.1157:[C]1[C][C]C2([C])[C][C][C][C]([C])[C]12;149.1313:[C]1[C][C]C2([C])[C][C][C][C]([C])[C]12;160.0881:[C]1[C][C][C]C2=C1[C]([C])[C][C][C]2[O];161.0957:[C]1[C][C][C]C2=C1[C]([C])[C][C][C]2[O];163.1116:[C]1[C][C][C]C2=C1[C]([C])[C][C][C]2[O];163.1487:[C]([C][C]=[C])[C]([C])[C]1[C][C][C][C]1[C];175.1108:[C]1[C][C][C]C2=C1[C]([C][C])[C][C][C]2[O];176.1155:[C]1[C][C][C]C2=C1[C]([C][C])[C][C][C]2[O];177.127:[C]1[C][C][C]C2=C1[C]([C][C])[C][C][C]2[O];201.1258:[C]1[C][C]C2([C])[C][C][C]3[C]=[C][C]([C][C]3[C]12)[O];205.197:[C]([C]C(=[C])[C]([C])[C])[C]([C])[C]1[C][C][C][C]1[C];229.1564:[C]1[C][C][C]C2=C1[C]3[C][C][C]([C])[C]([C])[C]3[C][C]2[O];305.2346:[C]1[C][C]([C]C2=C1[C]3[C][C]C4([C])[C]([C][C][C]4[C]3[C][C]2[O])[C][C])[O];325.2586:[C]([C]C(=[C])[C][C])[C]([C])[C]1[C][C][C]2[C]3[C][C](C([C])=[C][C]3[C][C]C12[C])[O];341.2354:[C]([C][C]=[C])[C][C]1[C][C][C]2[C]3[C][C](C=4[C][C]([C][C]C4[C]3[C][C]C12[C])[O])[O];343.2696:[C]([C][C]=[C])[C][C]1[C][C][C]2[C]3[C][C](C=4[C][C]([C][C]C4[C]3[C][C]C12[C])[O])[O];344.269:[C]([C][C]=[C])[C][C]1[C][C][C]2[C]3[C][C](C=4[C][C]([C][C]C4[C]3[C][C]C12[C])[O])[O];383.33:[C]([C]C(=[C])[C]([C])[C])[C]([C])[C]1[C][C][C]2[C]3[C][C](C=4[C][C][C][C]C4[C]3[C][C]C12[C])[O];384.3334:[C]([C]C(=[C])[C]([C])[C])[C]([C])[C]1[C][C][C]2[C]3[C][C](C=4[C][C][C][C]C4[C]3[C][C]C12[C])[O] 400.334130648 CNP0186754 C27H44O2 67.0532:[C5H8-H]+;69.0689:[C5H9]+;71.0846:[C5H9+H]+H+;79.0541:[C6H5+H]+H+;81.0696:[C6H10-H]+;83.0849:[C6H11]+;85.065:[C5H8O]+H+;85.0997:[C6H11+H]+H+;93.0694:[C7H11-2H]+;95.0489:[C6H8O-H]+;95.0852:[C7H11]+;97.0641:[C6H8O]+H+;97.1015:[C7H13]+;101.0591:[C5H6O2+2H]+H+;107.0494:[C7H8O-H]+;107.0854:[C8H13-2H]+;109.1001:[C8H14-H]+;111.0801:[C7H8O+2H]+H+;111.1176:[C8H14]+H+;113.0598:[C6H8O2]+H+;115.074:[C6H8O2+2H]+H+;121.1012:[C9H15-2H]+;123.1159:[C9H15]+;127.0758:[C7H10O2]+H+;133.1006:[C10H15-2H]+;135.0789:[C9H12O-H]+;135.1168:[C10H15]+;137.1328:[C10H18-H]+;147.1157:[C11H17-2H]+;149.1313:[C11H17]+;160.0881:[C11H14O-2H]+;161.0957:[C11H14O-H]+;163.1116:[C11H14O]+H+;163.1487:[C12H19]+;175.1108:[C12H16O-H]+;176.1155:[C12H16O]+;177.127:[C12H16O]+H+;201.1258:[C14H19O-2H]+;205.197:[C15H26-H]+;229.1564:[C16H22O-H]+;305.2346:[C20H31O2+H]+H+;325.2586:[C23H35O-2H]+;341.2354:[C23H34O2-H]+;343.2696:[C23H34O2]+H+;344.269:[C23H34O2+H]+H+;383.33:[C27H42O]+H+;384.3334:[C27H42O+H]+H+ UHFFFAOYSA HUHVQOIQUCPRHD 463.8324540144635 67.0532_61.9;69.0689_48.6;71.0846_38.0;79.0541_38.0;81.0696_219.8;83.0849_119.9;85.065_59.3;85.0997_60.6;93.0694_93.2;95.0489_30.0;95.0852_353.0;97.0641_73.3;97.1015_47.3;101.0591_53.9;107.0494_55.9;107.0854_199.8;109.1001_113.2;111.0801_32.0;111.1176_44.0;113.0598_226.4;115.074_33.3;121.1012_99.9;123.1159_38.6;127.0758_73.3;133.1006_79.9;135.0789_36.6;135.1168_73.3;137.1328_28.6;147.1157_93.2;149.1313_45.3;160.0881_38.0;161.0957_66.6;163.1116_38.6;163.1487_29.3;175.1108_99.9;176.1155_38.0;177.127_38.0;201.1258_28.0;205.197_46.0;229.1564_44.6;305.2346_26.6;325.2586_153.2;341.2354_619.4;343.2696_139.9;344.269_43.3;383.33_86.6;384.3334_66.6 47 108 1669 1669_CNP0186754 0.9057216026561586 0.7052371910546339 InChI=1S/C27H44O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-22-26(28)24-27(29)23-25/h6-7,9-10,22-24,28-29H,2-5,8,11-21H2,1H3 696.0;696.0;348.0;796.0;908.0;696.0;696.0;796.0;1772.0;612.0;796.0;1672.0;908.0;1572.0;696.0;1572.0;348.0;448.0;908.0;808.0;796.0;696.0;708.0;1572.0;348.0;1772.0;348.0;348.0;796.0;696.0;1684.0;1772.0;808.0;796.0;348.0;360.0;460.0;908.0;796.0;808.0;708.0;808.0;796.0;708.0;708.0;808.0 2 67.0532:[C](=[C])[C][C]=[C];69.0689:[C]([C])[C][C]=[C];71.0846:[C]([C])[C][C][C];79.0541:[C]([C])=[C][C][C]=[C];81.0696:[C]([C])=[C][C][C]=[C];83.0849:[C]([C])[C][C][C]=[C];85.065:[C]([C])[c][c][c][O];85.0997:[C]([C])[C][C][C][C];93.0694:[C]([C])[C]=[C][C][C]=[C];95.0193:[c][c]c([c][c][O])[O];95.0489:[C]([C])[c][c]c([c])[O];95.0852:[C]([C])[C]=[C][C][C]=[C];97.0641:[C]([C])[C][c][c][c][O];97.1015:[C]([C])[C][C][C][C]=[C];107.0494:c1([C])[c][c][c]c([c]1)[O];107.0854:[C]([C])[C][C]=[C][C][C]=[C];109.1001:[C]([C])[C][C]=[C][C][C]=[C];111.0801:[C]([C])[C][C][c][c][c][O];111.1176:[C]([C])[C][C][C][C]=[C][C];113.0598:[c]([C])[c]c([c][c][O])[O];121.1012:[C]([C])[C][C][C]=[C][C][C]=[C];123.1159:[C]([C])[C][C][C]=[C][C][C]=[C];127.0758:[C]([C])[c][c]c([c][c][O])[O];135.0789:[C]([C])[C]c1[c][c][c]c([c]1)[O];135.1168:[C]([C])[C][C][C]=[C][C][C]=[C][C];137.1328:[C]([C])[C][C][C][C]=[C][C][C]=[C];145.0637:[C]([C])[C][C]c1[c][c][c]c([c]1)[O];149.1313:[C]([C])[C][C][C]=[C][C][C]=[C][C][C];160.0881:[C]([C])[C][C][C]c1[c][c][c]c([c]1)[O];161.0957:[C]([C])[C][C][C]c1[c][c][c]c([c]1)[O];163.1116:[C]([C])[C][C][C]c1[c][c][c]c([c]1)[O];163.1487:[C]([C])[C][C][C]=[C][C][C]=[C][C][C][C];175.1108:[C]([C])[C][C][C][C]c1[c][c][c]c([c]1)[O];176.1155:[C]([C])[C][C][C][C]c1[c][c][c]c([c]1)[O];177.127:[C]([C])[C][C][C][C]c1[c][c][c]c([c]1)[O];201.1258:[C]([C])[C][C][C][C][C][C]c1[c][c][c]c([c]1)[O];205.197:[C]([C])[C][C][C]=[C][C][C]=[C][C][C][C][C][C][C];229.1564:[C]([C])[C][C][C][C][C][C][C][C]c1[c][c][c]c([c]1)[O];305.2346:[C]([C])=[C][C][C][C][C][C][C][C][C][C][C][C]c1[c]c([c]c([c]1)[O])[O];323.2265:[C]([C])=[C][C][C]=[C][C][C][C][C][C][C][C][C][C][C][C]c1[c][c][c]c([c]1)[O];325.2586:[C]([C])=[C][C][C]=[C][C][C][C][C][C][C][C][C][C][C][C]c1[c][c][c]c([c]1)[O];343.2696:[C]([C])=[C][C][C]=[C][C][C][C][C][C][C][C][C][C][C][C]c1[c]c([c]c([c]1)[O])[O];344.269:[C]([C])=[C][C][C]=[C][C][C][C][C][C][C][C][C][C][C][C]c1[c]c([c]c([c]1)[O])[O];355.3214:[C]([C])[C][C][C][C]=[C][C][C]=[C][C][C][C][C][C][C][C][C][C][C][C]c([c])[c][c][c];383.33:[C]([C])[C][C][C][C]=[C][C][C]=[C][C][C][C][C][C][C][C][C][C][C][C]c1[c][c][c]c([c]1)[O];384.3334:[C]([C])[C][C][C][C]=[C][C][C]=[C][C][C][C][C][C][C][C][C][C][C][C]c1[c][c][c]c([c]1)[O] 400.334130648 CNP0018197 C27H44O2 67.0532:[C5H6]+H+;69.0689:[C5H8]+H+;71.0846:[C5H11]+;79.0541:[C6H8-H]+;81.0696:[C6H8]+H+;83.0849:[C6H10]+H+;85.065:[C5H6O+2H]+H+;85.0997:[C6H12]+H+;93.0694:[C7H10-H]+;95.0193:[C5H4O2-H]+;95.0489:[C6H7O]+;95.0852:[C7H10]+H+;97.0641:[C6H8O]+H+;97.1015:[C7H13]+;107.0494:[C7H5O+H]+H+;107.0854:[C8H12-H]+;109.1001:[C8H12]+H+;111.0801:[C7H10O]+H+;111.1176:[C8H15]+;113.0598:[C6H6O2+2H]+H+;121.1012:[C9H14-H]+;123.1159:[C9H14]+H+;127.0758:[C7H8O2+2H]+H+;135.0789:[C9H9O+H]+H+;135.1168:[C10H16-H]+;137.1328:[C10H17]+;145.0637:[C10H11O-2H]+;149.1313:[C11H18-H]+;160.0881:[C11H13O-H]+;161.0957:[C11H13O]+;163.1116:[C11H13O+H]+H+;163.1487:[C12H20-H]+;175.1108:[C12H15O]+;176.1155:[C12H15O]+H+;177.127:[C12H15O+H]+H+;201.1258:[C14H19O-2H]+;205.197:[C15H26-H]+;229.1564:[C16H23O-2H]+;305.2346:[C20H31O2+H]+H+;323.2265:[C23H33O-2H]+;325.2586:[C23H33O]+;343.2696:[C23H35O2]+;344.269:[C23H35O2]+H+;355.3214:[C26H41+H]+H+;383.33:[C27H42O]+H+;384.3334:[C27H42O+H]+H+ UHFFFAOYSA CFGQZPIKGWYREM 460.4495217868756 67.0532_61.9;69.0689_48.6;71.0846_38.0;79.0541_38.0;81.0696_219.8;83.0849_119.9;85.065_59.3;85.0997_60.6;93.0694_93.2;95.0193_51.3;95.0489_30.0;95.0852_353.0;97.0641_73.3;97.1015_47.3;107.0494_55.9;107.0854_199.8;109.1001_113.2;111.0801_32.0;111.1176_44.0;113.0598_226.4;121.1012_99.9;123.1159_38.6;127.0758_73.3;135.0789_36.6;135.1168_73.3;137.1328_28.6;145.0637_33.3;149.1313_45.3;160.0881_38.0;161.0957_66.6;163.1116_38.6;163.1487_29.3;175.1108_99.9;176.1155_38.0;177.127_38.0;201.1258_28.0;205.197_46.0;229.1564_44.6;305.2346_26.6;323.2265_159.8;325.2586_153.2;343.2696_139.9;344.269_43.3;355.3214_44.6;383.33_86.6;384.3334_66.6 46 108 1669 1669_CNP0018197 0.7900405322398951 0.6972579398189901 InChI=1S/C27H44O2/c1-17(6-11-24-25(2,3)29-24)21-9-10-22-20-8-7-18-16-19(28)12-14-26(18,4)23(20)13-15-27(21,22)5/h7,17,19-24,28H,6,8-16H2,1-5H3 1244.0;1044.0;1144.0;1244.0;1044.0;1044.0;348.0;1144.0;448.0;1520.0;1244.0;1408.0;1044.0;1308.0;1044.0;1156.0;1244.0;1056.0;1044.0;796.0;1068.0;1156.0;1056.0;1044.0;1244.0;1856.0;1044.0;1044.0;1156.0;1056.0;1044.0;1156.0;1244.0;796.0;1044.0;1156.0;1244.0;1144.0;796.0;1244.0;1044.0;1244.0;908.0;1392.0;1244.0;1256.0;1056.0;1056.0;1416.0;360.0;460.0 2 67.0532:[C][C][C][C][C];69.0689:[C][C][C][C][C];71.0846:[C][C][C][C][C];79.0541:[C]1[C][C][C]([C])[C]1;81.0696:[C]1[C][C][C]([C])[C]1;83.0849:[C][C][C][C]([C])[C];85.065:[C]1([C])C([C])([C])O1;85.0997:[C][C][C][C]([C])[C];87.0805:[C]1([C])C([C])([C])O1;91.0538:[C]1[C][C][C][C][C]1[C];93.0694:[C]1[C][C]C([C])([C])[C]1;95.0489:[C]1[C][C]([C][C][C]1)[O];95.0852:[C]1[C][C]C([C])([C])[C]1;97.0641:[C]1[C][C]([C][C][C]1)[O];97.1015:[C][C][C][C]([C])[C][C];105.0698:[C]1[C][C][C]C(=[C])[C]1[C];107.0494:[C]1[C][C]([C]C(=[C])[C]1)[O];107.0854:[C]1[C][C][C]C(=[C])[C]1[C];109.1001:[C]1[C][C]([C][C])[C]([C])[C]1;111.0801:[C]([C][C])[C]1C([C])([C])O1;111.1176:[C]([C][C][C])[C][C]([C])[C];119.0854:[C][C]=C1[C][C][C][C][C]1[C];121.1012:[C][C]=C1[C][C][C][C][C]1[C];123.1159:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;133.1006:[C]1[C][C]C2([C])[C][C][C][C][C]12;135.0789:[C]1[C][C]([C][C]C1([C])[C][C])[O];135.1168:[C]1[C][C]C2([C])[C][C][C][C][C]12;137.1328:[C]1[C][C]([C]([C])[C])C([C])([C])[C]1;145.1001:[C]1[C]=C2[C][C][C][C]C2([C])[C][C]1;147.1157:[C]1[C]=C2[C][C][C][C]C2([C])[C][C]1;149.1313:[C]1[C][C]C2([C])[C][C][C][C]([C])[C]12;159.115:[C]1[C]=C2[C][C][C][C]C2([C])[C]([C])[C]1;161.0957:[C]1[C]=C2[C][C]([C][C][C]2[C]([C])[C]1)[O];163.1116:[C]1[C]=C2[C][C]([C][C]C2([C])[C][C]1)[O];163.1487:[C]1[C][C]([C][C])C2([C])[C][C][C][C][C]12;173.131:[C]1[C]=C2[C][C][C][C]C2([C])[C]([C][C])[C]1;175.1108:[C]1[C]=C2[C][C]([C][C][C]2[C]([C][C])[C]1)[O];176.1155:[C]1[C]=C2[C][C]([C][C][C]2[C]([C][C])[C]1)[O];177.127:[C]1[C]=C2[C][C]([C][C]C2([C])[C]([C])[C]1)[O];199.1466:[C]1[C]=[C][C]([C])[C]2[C][C]C3([C])[C][C][C][C]3[C]12;205.197:[C]1[C][C]([C]([C])[C][C])C2([C])[C][C][C][C]([C])[C]12;229.1564:[C]1[C]=C2[C][C]([C][C][C]2[C]3[C][C][C]([C])[C]([C])[C]13)[O];253.196:[C]1[C]=C2[C][C][C][C]C2([C])[C]3[C][C]C4([C])[C][C][C][C]4[C]13;305.2346:[C]([C]=[C][C][C][O])[C][C]1[C][C][C]([C]([C])[C][C][C]2C([C])([C])O2)[C]1[C];325.2586:[C]1[C]=C([C])[C]([C])[C]2[C][C]C3([C])[C]([C][C][C]3[C]12)[C][C][C][C]4C([C])([C])O4;341.2354:[C]1[C]=C2[C][C]([C][C]C2([C])[C]3[C][C]C4([C])[C]([C][C][C]4[C]13)[C][C][C][C][O])[O];343.2696:[C]1[C]=C2[C][C]([C][C]C2([C])[C]3[C][C]C4([C])[C]([C][C][C]4[C]13)[C][C][C][C][O])[O];344.269:[C]1[C]=C2[C][C]([C][C]C2([C])[C]3[C][C]C4([C])[C]([C][C][C]4[C]13)[C][C][C][C][O])[O];355.3214:[C]1[C]=C([C])C([C])([C][C])[C]2[C][C]C3([C])[C]([C][C][C]3[C]12)[C]([C])[C][C][C][C]([C])[C];383.33:[C]1[C]=C2[C][C][C][C]C2([C])[C]3[C][C]C4([C])[C]([C][C][C]4[C]13)[C]([C])[C][C][C]5C([C])([C])O5;384.3334:[C]1[C]=C2[C][C][C][C]C2([C])[C]3[C][C]C4([C])[C]([C][C][C]4[C]13)[C]([C])[C][C][C]5C([C])([C])O5 400.334130648 CNP0221226 C27H44O2 67.0532:[C5H9-2H]+;69.0689:[C5H9]+;71.0846:[C5H9+H]+H+;79.0541:[C6H9-2H]+;81.0696:[C6H9]+;83.0849:[C6H11]+;85.065:[C5H9O]+;85.0997:[C6H11+H]+H+;87.0805:[C5H9O+H]+H+;91.0538:[C7H9-2H]+;93.0694:[C7H11-2H]+;95.0489:[C6H8O-H]+;95.0852:[C7H11]+;97.0641:[C6H8O]+H+;97.1015:[C7H13]+;105.0698:[C8H10-H]+;107.0494:[C7H9O-2H]+;107.0854:[C8H10]+H+;109.1001:[C8H13]+;111.0801:[C7H12O-H]+;111.1176:[C8H15]+;119.0854:[C9H12-H]+;121.1012:[C9H12]+H+;123.1159:[C9H15]+;133.1006:[C10H15-2H]+;135.0789:[C9H13O-2H]+;135.1168:[C10H15]+;137.1328:[C10H17]+;145.1001:[C11H14-H]+;147.1157:[C11H14]+H+;149.1313:[C11H17]+;159.115:[C12H16-H]+;161.0957:[C11H15O-2H]+;163.1116:[C11H16O-H]+;163.1487:[C12H19]+;173.131:[C13H18-H]+;175.1108:[C12H17O-2H]+;176.1155:[C12H17O-H]+;177.127:[C12H18O-H]+;199.1466:[C15H21-2H]+;205.197:[C15H25]+;229.1564:[C16H23O-2H]+;253.196:[C19H27-2H]+;305.2346:[C20H32O2]+H+;325.2586:[C23H35O-2H]+;341.2354:[C23H35O2-2H]+;343.2696:[C23H35O2]+;344.269:[C23H35O2]+H+;355.3214:[C26H42]+H+;383.33:[C27H42O]+H+;384.3334:[C27H42O+H]+H+ UHFFFAOYSA OSENKJZWYQXHBN 455.239866847698 67.0532_61.9;69.0689_48.6;71.0846_38.0;79.0541_38.0;81.0696_219.8;83.0849_119.9;85.065_59.3;85.0997_60.6;87.0805_30.6;91.0538_106.6;93.0694_93.2;95.0489_30.0;95.0852_353.0;97.0641_73.3;97.1015_47.3;105.0698_93.2;107.0494_55.9;107.0854_199.8;109.1001_113.2;111.0801_32.0;111.1176_44.0;119.0854_79.9;121.1012_99.9;123.1159_38.6;133.1006_79.9;135.0789_36.6;135.1168_73.3;137.1328_28.6;145.1001_38.0;147.1157_93.2;149.1313_45.3;159.115_56.6;161.0957_66.6;163.1116_38.6;163.1487_29.3;173.131_30.0;175.1108_99.9;176.1155_38.0;177.127_38.0;199.1466_41.3;205.197_46.0;229.1564_44.6;253.196_38.6;305.2346_26.6;325.2586_153.2;341.2354_619.4;343.2696_139.9;344.269_43.3;355.3214_44.6;383.33_86.6;384.3334_66.6 51 108 1669 1669_CNP0221226 0.892500118540858 0.6954963439421724 InChI=1S/C27H44O2/c1-17(2)7-6-8-18(3)21-9-10-22-20-16-25(29)24-15-19(28)11-13-27(24,5)23(20)12-14-26(21,22)4/h17-18,20-24H,6-16H2,1-5H3 1244.0;796.0;348.0;1244.0;1044.0;1044.0;1044.0;1492.0;348.0;1244.0;1044.0;1244.0;1044.0;1144.0;796.0;1392.0;1492.0;1244.0;1291.0;1044.0;696.0;1044.0;796.0;1492.0;348.0;348.0;1244.0;1044.0;1539.0;1492.0;1244.0;1492.0;1044.0;1044.0;843.0;743.0;1244.0;1044.0;1639.0;1539.0;1439.0;1044.0;1244.0;1144.0;1044.0 2 67.0532:[C]([C])[C]([C])[C];69.0689:[C]([C][C])[C][C];71.0846:[C]([C])[C]([C])[C];79.0541:[C]1[C][C][C]([C])[C]1;81.0696:[C]1[C][C][C]([C])[C]1;83.0849:[C]([C])[C]([C])[C][C];85.065:[C]([C][C]=O)[C][C];85.0997:[C]([C][C])[C]([C])[C];93.0694:[C]1[C][C]C([C])([C])[C]1;95.0489:[C]1[C]C([C][C][C]1)=O;95.0852:[C]1[C][C]C([C])([C])[C]1;97.0641:[C]1[C]C([C][C][C]1)=O;97.1015:[C]([C][C][C][C])[C][C];107.0494:[C]1[C]C([C][C]([C])[C]1)=O;107.0854:[C]1[C][C]([C][C])[C]([C])[C]1;109.1001:[C]1[C][C]([C][C])[C]([C])[C]1;111.0801:[C]1[C]C([C][C][C]1[C])=O;111.1176:[C]([C][C][C]([C])[C])[C][C];113.0598:C([C])([C][C]C([C])=O)=O;121.1012:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;123.1159:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;127.0758:[C][C]C([C][C]C([C])=O)=O;133.1006:[C]1[C][C]C2([C])[C][C][C][C][C]12;135.0789:[C]1[C]C([C]([C])C([C])([C])[C]1)=O;135.1168:[C]1[C][C]C2([C])[C][C][C][C][C]12;137.1328:[C]([C])[C]([C])[C]1[C][C][C][C]1[C];147.1157:[C]1[C][C]C2([C])[C][C][C][C]([C])[C]12;149.1313:[C]1[C][C]C2([C])[C][C][C][C]([C])[C]12;160.0881:[C]1[C][C][C][C]2C([C][C][C]C12[C])=O;161.0957:[C]1[C][C][C][C]2C([C][C][C]C12[C])=O;163.1116:[C]1[C][C][C][C]2C([C][C][C]C12[C])=O;163.1487:[C]1[C][C]([C][C])C2([C])[C][C][C][C][C]12;175.1108:[C]1[C][C]C2([C])[C][C][C][C]([C][C]=O)[C]12;176.1155:[C]1[C][C]C2([C])[C][C][C][C]([C][C]=O)[C]12;177.127:[C]1[C][C]C2([C])[C][C][C][C]([C][C]=O)[C]12;205.197:[C]([C])[C]([C])[C]1[C][C][C]2[C]([C])[C][C][C]C12[C];229.1564:[C]1[C][C]C2([C])[C][C][C]3[C]([C]C([C]C3([C])[C])=O)[C]12;305.2346:[C]([C][C][C]([C])[C]1[C][C][C]([C][C]C([C][C][C]=O)=O)[C]1[C])[C]([C])[C];325.2586:[C]([C])[C]([C])[C]1[C][C][C]2[C]3[C]C([C]4[C][C][C][C]C4([C])[C]3[C][C]C12[C])=O;341.2354:[C][C][C][C][C]1[C][C][C]2[C]3[C]C([C]4[C]C([C][C]C4([C])[C]3[C][C]C12[C])=O)=O;343.2696:[C]([C])[C]([C])[C]1[C][C][C]2[C]3[C]C([C]4[C]C([C][C]C4([C])[C]3[C][C]C12[C])=O)=O;344.269:[C]([C])[C]([C])[C]1[C][C][C]2[C]3[C]C([C]4[C]C([C][C]C4([C])[C]3[C][C]C12[C])=O)=O;355.3214:[C]([C][C][C]([C])[C]1[C][C][C]2[C]3[C][C][C]([C])C([C])([C][C])[C]3[C][C]C12[C])[C]([C])[C];383.33:[C]([C][C][C]([C])[C]1[C][C][C]2[C]3[C]C([C]4[C][C][C][C]C4([C])[C]3[C][C]C12[C])=O)[C]([C])[C];384.3334:[C]([C][C][C]([C])[C]1[C][C][C]2[C]3[C]C([C]4[C][C][C][C]C4([C])[C]3[C][C]C12[C])=O)[C]([C])[C] 400.334130648 CNP0223568 C27H44O2 67.0532:[C5H9-2H]+;69.0689:[C5H10-H]+;71.0846:[C5H11]+;79.0541:[C6H9-2H]+;81.0696:[C6H9]+;83.0849:[C6H11]+;85.065:[C5H7O+H]+H+;85.0997:[C6H13]+;93.0694:[C7H11-2H]+;95.0489:[C6H7O]+;95.0852:[C7H11]+;97.0641:[C6H7O+H]+H+;97.1015:[C7H14-H]+;107.0494:[C7H8O-H]+;107.0854:[C8H13-2H]+;109.1001:[C8H13]+;111.0801:[C7H10O]+H+;111.1176:[C8H15]+;113.0598:[C6H7O2+H]+H+;121.1012:[C9H15-2H]+;123.1159:[C9H15]+;127.0758:[C7H9O2+H]+H+;133.1006:[C10H15-2H]+;135.0789:[C9H12O-H]+;135.1168:[C10H15]+;137.1328:[C10H17]+;147.1157:[C11H17-2H]+;149.1313:[C11H17]+;160.0881:[C11H14O-2H]+;161.0957:[C11H14O-H]+;163.1116:[C11H14O]+H+;163.1487:[C12H19]+;175.1108:[C12H17O-2H]+;176.1155:[C12H17O-H]+;177.127:[C12H17O]+;205.197:[C15H25]+;229.1564:[C16H23O-2H]+;305.2346:[C20H32O2]+H+;325.2586:[C23H35O-2H]+;341.2354:[C23H34O2-H]+;343.2696:[C23H35O2]+;344.269:[C23H35O2]+H+;355.3214:[C26H44-H]+;383.33:[C27H44O-H]+;384.3334:[C27H44O]+ UHFFFAOYSA LNGLEOIUQBVRRY 454.08972050069457 67.0532_61.9;69.0689_48.6;71.0846_38.0;79.0541_38.0;81.0696_219.8;83.0849_119.9;85.065_59.3;85.0997_60.6;93.0694_93.2;95.0489_30.0;95.0852_353.0;97.0641_73.3;97.1015_47.3;107.0494_55.9;107.0854_199.8;109.1001_113.2;111.0801_32.0;111.1176_44.0;113.0598_226.4;121.1012_99.9;123.1159_38.6;127.0758_73.3;133.1006_79.9;135.0789_36.6;135.1168_73.3;137.1328_28.6;147.1157_93.2;149.1313_45.3;160.0881_38.0;161.0957_66.6;163.1116_38.6;163.1487_29.3;175.1108_99.9;176.1155_38.0;177.127_38.0;205.197_46.0;229.1564_44.6;305.2346_26.6;325.2586_153.2;341.2354_619.4;343.2696_139.9;344.269_43.3;355.3214_44.6;383.33_86.6;384.3334_66.6 45 108 1669 1669_CNP0223568 0.7976308648358005 0.6937946323527033 InChI=1S/C27H44O2/c1-17(2)7-6-8-18(3)21-9-10-22-20-16-25(29)24-15-19(28)11-13-27(24,5)23(20)12-14-26(21,22)4/h7,16,18-19,21-25,28-29H,6,8-15H2,1-5H3 796.0;348.0;448.0;1244.0;1044.0;348.0;1392.0;448.0;1492.0;1256.0;1056.0;1244.0;796.0;1044.0;696.0;1392.0;1492.0;1244.0;1044.0;796.0;348.0;1392.0;1392.0;1244.0;796.0;1044.0;1408.0;1492.0;1244.0;796.0;1244.0;1044.0;1144.0;1256.0;1156.0;1056.0;1244.0;1244.0;1156.0;1056.0;1044.0;796.0;1156.0;896.0;908.0;1160.0;960.0;448.0;360.0;460.0 2 67.0532:[C]([C][C])=[C][C];69.0689:[C]([C])=C([C])[C];71.0846:[C]([C])=C([C])[C];79.0541:[C]1[C][C][C]([C])[C]1;81.0696:[C]1[C][C][C]([C])[C]1;83.0849:[C]([C][C])=C([C])[C];85.065:[C]([C][C][O])[C][C];85.0997:[C]([C][C])=C([C])[C];87.0805:[C]([C][C][O])[C][C];91.0538:[C]1[C][C][C][C][C]1[C];93.0694:[C]1[C][C][C][C][C]1[C];95.0489:[C]1[C][C]([C][C][C]1)[O];95.0852:[C]([C][C][C][C])=[C][C];97.0641:[C]1[C][C]([C][C][C]1)[O];97.1015:[C]([C][C][C][C])=[C][C];101.0591:[C]([C])([C][C][C][O])[O];107.0494:[C]1=[C][C]([C][C]([C])[C]1)[O];107.0854:[C]([C][C][C]([C])[C])=[C][C];109.1001:[C]([C][C][C]([C])[C])=[C][C];111.0801:[C]1[C][C]([C][C][C]1[C])[O];111.1176:[C]([C][C][C][C])=C([C])[C];113.0598:[C]([C][C][C]([C]=[C])[O])[O];115.074:[C][C][C]([C][C][C][O])[O];121.1012:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;123.1159:[C]([C][C][C]([C])[C])=C([C])[C];127.0758:[C]1[C][C]([C][C]([C][O])[C]1)[O];133.1006:[C]1[C][C]C2([C])[C][C][C][C][C]12;135.0789:[C]1=[C][C]([C]([C])C([C])([C])[C]1)[O];135.1168:[C]([C])[C]([C])[C]1[C][C][C][C]1[C];137.1328:[C]([C][C][C]([C])[C][C])=C([C])[C];145.1001:[C]1[C][C]C2([C])[C][C][C]C(=[C])[C]12;147.1157:[C]1[C][C]C2([C])[C][C][C]C(=[C])[C]12;149.1313:[C]1[C][C]C2([C])[C][C][C]C(=[C])[C]12;160.0881:[C]1[C][C][C][C]2[C]([C]=[C][C]C12[C])[O];161.0957:[C]1[C][C][C][C]2[C]([C]=[C][C]C12[C])[O];163.1116:[C]1[C][C][C][C]2[C]([C]=[C][C]C12[C])[O];163.1487:[C]([C])[C]([C])[C]1[C][C][C]C1([C])[C][C];173.131:[C]1[C][C]([C][C])C2([C])[C][C][C]C(=[C])[C]12;175.1108:[C]1[C][C][C][C]2[C]([C]=[C][C]([C])C12[C])[O];176.1155:[C]1[C][C][C][C]2[C]([C]=[C][C]([C])C12[C])[O];177.127:[C]1[C][C]C2([C])[C][C][C]C(=[C][C][O])[C]12;205.197:[C]([C][C][C]([C])[C]1[C][C][C]C1([C])[C])=C([C])[C];229.1564:[C]1[C][C][C][C]2[C]([C]=C3[C][C]([C])[C][C][C]3C12[C])[O];305.2346:[C]1[C][C]([C])C2([C])[C][C][C]3C(=[C][C]([C]4[C][C]([C][C]C34[C])[O])[O])[C]12;325.2586:[C]([C])[C]([C])[C]1[C][C][C]2C3=[C][C]([C]4[C][C][C][C]C4([C])[C]3[C][C]C12[C])[O];341.2354:[C][C][C][C][C]1[C][C][C]2C3=[C][C]([C]4[C][C]([C][C]C4([C])[C]3[C][C]C12[C])[O])[O];343.2696:[C][C][C][C][C]1[C][C][C]2C3=[C][C]([C]4[C][C]([C][C]C4([C])[C]3[C][C]C12[C])[O])[O];344.269:[C]([C])[C]([C])[C]1[C][C][C]2C3=[C][C]([C]4[C][C]([C][C]C4([C])[C]3[C][C]C12[C])[O])[O];383.33:[C]([C][C][C]([C])[C]1[C][C][C]2C3=[C][C]([C]4[C][C][C][C]C4([C])[C]3[C][C]C12[C])[O])=C([C])[C];384.3334:[C]([C][C][C]([C])[C]1[C][C][C]2C3=[C][C]([C]4[C][C][C][C]C4([C])[C]3[C][C]C12[C])[O])=C([C])[C] 400.334130648 CNP0195817 C27H44O2 67.0532:[C5H8-H]+;69.0689:[C5H9]+;71.0846:[C5H9+H]+H+;79.0541:[C6H9-2H]+;81.0696:[C6H9]+;83.0849:[C6H11]+;85.065:[C5H9O]+;85.0997:[C6H11+H]+H+;87.0805:[C5H9O+H]+H+;91.0538:[C7H9-2H]+;93.0694:[C7H9]+;95.0489:[C6H9O-2H]+;95.0852:[C7H12-H]+;97.0641:[C6H9O]+;97.1015:[C7H12]+H+;101.0591:[C5H9O2]+;107.0494:[C7H8O-H]+;107.0854:[C8H13-2H]+;109.1001:[C8H13]+;111.0801:[C7H12O-H]+;111.1176:[C8H15]+;113.0598:[C6H8O2]+H+;115.074:[C6H11O2]+;121.1012:[C9H15-2H]+;123.1159:[C9H16-H]+;127.0758:[C7H11O2]+;133.1006:[C10H14-H]+;135.0789:[C9H12O-H]+;135.1168:[C10H17-2H]+;137.1328:[C10H18-H]+;145.1001:[C11H15-2H]+;147.1157:[C11H15]+;149.1313:[C11H15+H]+H+;160.0881:[C11H14O-2H]+;161.0957:[C11H14O-H]+;163.1116:[C11H14O]+H+;163.1487:[C12H21-2H]+;173.131:[C13H19-2H]+;175.1108:[C12H16O-H]+;176.1155:[C12H16O]+;177.127:[C12H17O]+;205.197:[C15H26-H]+;229.1564:[C16H22O-H]+;305.2346:[C20H30O2+2H]+H+;325.2586:[C23H35O-2H]+;341.2354:[C23H35O2-2H]+;343.2696:[C23H35O2]+;344.269:[C23H37O2-H]+;383.33:[C27H42O]+H+;384.3334:[C27H42O+H]+H+ UHFFFAOYSA OVMHRKYSYHYYFI 452.97867261846574 67.0532_61.9;69.0689_48.6;71.0846_38.0;79.0541_38.0;81.0696_219.8;83.0849_119.9;85.065_59.3;85.0997_60.6;87.0805_30.6;91.0538_106.6;93.0694_93.2;95.0489_30.0;95.0852_353.0;97.0641_73.3;97.1015_47.3;101.0591_53.9;107.0494_55.9;107.0854_199.8;109.1001_113.2;111.0801_32.0;111.1176_44.0;113.0598_226.4;115.074_33.3;121.1012_99.9;123.1159_38.6;127.0758_73.3;133.1006_79.9;135.0789_36.6;135.1168_73.3;137.1328_28.6;145.1001_38.0;147.1157_93.2;149.1313_45.3;160.0881_38.0;161.0957_66.6;163.1116_38.6;163.1487_29.3;173.131_30.0;175.1108_99.9;176.1155_38.0;177.127_38.0;205.197_46.0;229.1564_44.6;305.2346_26.6;325.2586_153.2;341.2354_619.4;343.2696_139.9;344.269_43.3;383.33_86.6;384.3334_66.6 50 108 1669 1669_CNP0195817 0.9086764181184545 0.6913445962914835 InChI=1S/C27H44O2/c1-17(2)7-6-8-18(3)21-9-10-22-20-16-25(29)24-15-19(28)11-13-27(24,5)23(20)12-14-26(21,22)4/h7,18-19,21,23-25,28-29H,6,8-16H2,1-5H3 796.0;348.0;448.0;1408.0;1244.0;348.0;1392.0;448.0;1492.0;1256.0;1056.0;1244.0;796.0;1044.0;696.0;1392.0;1856.0;1244.0;1044.0;796.0;348.0;1656.0;1392.0;1244.0;796.0;1044.0;1044.0;1856.0;1144.0;796.0;1244.0;1044.0;1144.0;1244.0;1520.0;1320.0;1144.0;1244.0;1244.0;1144.0;1044.0;960.0;1156.0;896.0;908.0;1160.0;960.0;448.0;360.0;460.0 2 67.0532:[C]([C][C])=[C][C];69.0689:[C]([C])=C([C])[C];71.0846:[C]([C])=C([C])[C];79.0541:[C]1[C][C][C]([C])[C]1;81.0696:[C]([C])[C]([C])[C][C];83.0849:[C]([C][C])=C([C])[C];85.065:[C]([C][C][O])[C][C];85.0997:[C]([C][C])=C([C])[C];87.0805:[C]([C][C][O])[C][C];91.0538:[C]1[C][C][C][C][C]1[C];93.0694:[C]1[C][C][C][C][C]1[C];95.0489:[C]1[C][C]([C][C][C]1)[O];95.0852:[C]([C][C][C][C])=[C][C];97.0641:[C]1[C][C]([C][C][C]1)[O];97.1015:[C]([C][C][C][C])=[C][C];101.0591:[C]([C])([C][C][C][O])[O];107.0494:[C]1[C][C]([C][C]([C])[C]1)[O];107.0854:[C]([C][C][C]([C])[C])=[C][C];109.1001:[C]([C][C][C]([C])[C])=[C][C];111.0801:[C]1[C][C]([C][C][C]1[C])[O];111.1176:[C]([C][C][C][C])=C([C])[C];113.0598:[C]([C][C][C]([C][C])[O])[O];115.074:[C]([C])([C][C][C]([C])[O])[O];121.1012:[C]([C][C][C]([C])[C][C])=[C][C];123.1159:[C]([C][C][C]([C])[C])=C([C])[C];127.0758:[C]1[C][C]([C][C]([C][O])[C]1)[O];133.1006:[C]1[C][C]C2([C])[C][C][C][C]=C12;135.0789:[C]1[C][C]([C]([C])C([C])([C])[C]1)[O];135.1168:[C]1[C][C]C2([C])[C][C][C][C]=C12;137.1328:[C]([C][C][C]([C])[C][C])=C([C])[C];145.1001:[C]1[C][C]C2([C])[C][C][C]C([C])=C12;147.1157:[C]1[C][C]C2([C])[C][C][C]C([C])=C12;149.1313:[C]1[C][C]C2([C])[C][C][C]C([C])=C12;159.115:[C]1[C][C]([C][C])C2([C])[C][C][C][C]=C12;161.0957:[C]1[C][C][C][C]2[C]([C][C][C]C12[C])[O];163.1116:[C]1[C][C][C][C]2[C]([C][C][C]C12[C])[O];163.1487:[C]1[C][C]([C][C])C2([C])[C][C][C][C]=C12;173.131:[C]1[C][C]([C]([C])[C])C2([C])[C][C][C][C]=C12;175.1108:[C]1[C][C]C2([C])[C][C][C]C([C][C][O])=C12;176.1155:[C]1[C][C]C2([C])[C][C][C]C([C][C][O])=C12;177.127:[C]1[C][C]C2([C])[C][C][C]C([C][C][O])=C12;205.197:[C]([C][C][C]([C])[C]1[C][C][C]C1([C])[C])=C([C])[C];229.1564:[C]1[C][C][C][C]2[C]([C]C3=[C][C]([C])[C][C][C]3C12[C])[O];305.2346:[C]1[C][C]([C])C2([C])[C][C][C]3C([C][C]([C]4[C][C]([C][C]C34[C])[O])[O])=C12;325.2586:[C]([C])[C]([C])[C]1[C][C]C2=C3[C][C]([C]4[C][C][C][C]C4([C])[C]3[C][C]C12[C])[O];341.2354:[C][C][C][C][C]1[C][C]C2=C3[C][C]([C]4[C][C]([C][C]C4([C])[C]3[C][C]C12[C])[O])[O];343.2696:[C][C][C][C][C]1[C][C]C2=C3[C][C]([C]4[C][C]([C][C]C4([C])[C]3[C][C]C12[C])[O])[O];344.269:[C]([C])[C]([C])[C]1[C][C]C2=C3[C][C]([C]4[C][C]([C][C]C4([C])[C]3[C][C]C12[C])[O])[O];383.33:[C]([C][C][C]([C])[C]1[C][C]C2=C3[C][C]([C]4[C][C][C][C]C4([C])[C]3[C][C]C12[C])[O])=C([C])[C];384.3334:[C]([C][C][C]([C])[C]1[C][C]C2=C3[C][C]([C]4[C][C][C][C]C4([C])[C]3[C][C]C12[C])[O])=C([C])[C] 400.334130648 CNP0249812 C27H44O2 67.0532:[C5H8-H]+;69.0689:[C5H9]+;71.0846:[C5H9+H]+H+;79.0541:[C6H8-H]+;81.0696:[C6H11-2H]+;83.0849:[C6H11]+;85.065:[C5H9O]+;85.0997:[C6H11+H]+H+;87.0805:[C5H9O+H]+H+;91.0538:[C7H9-2H]+;93.0694:[C7H9]+;95.0489:[C6H9O-2H]+;95.0852:[C7H12-H]+;97.0641:[C6H9O]+;97.1015:[C7H12]+H+;101.0591:[C5H9O2]+;107.0494:[C7H9O-2H]+;107.0854:[C8H13-2H]+;109.1001:[C8H13]+;111.0801:[C7H12O-H]+;111.1176:[C8H15]+;113.0598:[C6H9O2]+;115.074:[C6H11O2]+;121.1012:[C9H15-2H]+;123.1159:[C9H16-H]+;127.0758:[C7H11O2]+;133.1006:[C10H13]+;135.0789:[C9H13O-2H]+;135.1168:[C10H13+H]+H+;137.1328:[C10H18-H]+;145.1001:[C11H15-2H]+;147.1157:[C11H15]+;149.1313:[C11H15+H]+H+;159.115:[C12H17-2H]+;161.0957:[C11H15O-2H]+;163.1116:[C11H15O]+;163.1487:[C12H17+H]+H+;173.131:[C13H19-2H]+;175.1108:[C12H17O-2H]+;176.1155:[C12H17O-H]+;177.127:[C12H17O]+;205.197:[C15H25]+;229.1564:[C16H22O-H]+;305.2346:[C20H30O2+2H]+H+;325.2586:[C23H35O-2H]+;341.2354:[C23H35O2-2H]+;343.2696:[C23H35O2]+;344.269:[C23H37O2-H]+;383.33:[C27H42O]+H+;384.3334:[C27H42O+H]+H+ UHFFFAOYSA QGPKBOWNYROFNQ 451.3790435191237 67.0532_61.9;69.0689_48.6;71.0846_38.0;79.0541_38.0;81.0696_219.8;83.0849_119.9;85.065_59.3;85.0997_60.6;87.0805_30.6;91.0538_106.6;93.0694_93.2;95.0489_30.0;95.0852_353.0;97.0641_73.3;97.1015_47.3;101.0591_53.9;107.0494_55.9;107.0854_199.8;109.1001_113.2;111.0801_32.0;111.1176_44.0;113.0598_226.4;115.074_33.3;121.1012_99.9;123.1159_38.6;127.0758_73.3;133.1006_79.9;135.0789_36.6;135.1168_73.3;137.1328_28.6;145.1001_38.0;147.1157_93.2;149.1313_45.3;159.115_56.6;161.0957_66.6;163.1116_38.6;163.1487_29.3;173.131_30.0;175.1108_99.9;176.1155_38.0;177.127_38.0;205.197_46.0;229.1564_44.6;305.2346_26.6;325.2586_153.2;341.2354_619.4;343.2696_139.9;344.269_43.3;383.33_86.6;384.3334_66.6 50 108 1669 1669_CNP0249812 0.911386357465901 0.674230773032683 InChI=1S/C27H44O2/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-16-27(6)17-15-24-19-25(28)18-23(5)26(24)29-27/h10,18-19,21-22,28H,7-9,11-17H2,1-6H3 796.0;348.0;448.0;708.0;1932.0;1160.0;348.0;1056.0;448.0;1156.0;1268.0;1932.0;2396.0;708.0;1572.0;796.0;1256.0;696.0;896.0;1268.0;708.0;2032.0;908.0;796.0;1256.0;348.0;1160.0;2132.0;960.0;1068.0;448.0;1268.0;796.0;1944.0;708.0;796.0;360.0;460.0;708.0;808.0;1168.0;808.0;908.0;1168.0 2 67.0532:[C]([C][C])=[C][C];69.0689:[C]([C])=C([C])[C];71.0846:[C]([C])=C([C])[C];79.0541:[C][C][c][c][c][C];81.0696:[C][C][C][C]([C])[C];83.0849:[C]([C][C])=C([C])[C];85.065:[C]([C])C([C])([C])[O];85.0997:[C]([C][C])=C([C])[C];87.0805:[C]([C])C([C])([C])[O];91.0538:c1([C])[c][c][c][c][c]1;93.0694:[C][C]c([c])[c][c][C];95.0193:c([C])([c][c][O])[c][O];95.0489:[C]1[C][c][c]O[C]1[C];95.0852:[C]([C][C][C][C])=[C][C];97.0641:[C]([C])C([C])([C][C])[O];97.1015:[C]([C][C][C][C])=[C][C];105.0698:c1([C])[c][c][c]c([C])[c]1;107.0494:c1([C])[c]c([c][c][c]1)[O];107.0854:[C][C]c([c])[c]c([C])[c];109.1001:[C]([C][C][C]([C])[C])=[C][C];111.0801:[C]([C][C][C]([C])[O])[C][C];111.1176:[C]([C][C][C][C])=C([C])[C];113.0598:[C][C]c([c][c][O])[c][O];117.0708:[C][C]c1[c][c][c]c([C])[c]1;119.0854:[C][C]c1[c][c][c]c([C])[c]1;123.1159:[C]([C][C][C]([C])[C][C])=[C][C];135.0789:[C][C]c1[c]c([c]c([C])[c]1)[O];137.1328:[C]([C][C][C]([C])[C][C][C])=[C][C];160.0881:[C]1[C]c2[c][c][c]c([C])c2O[C]1[C];161.0957:[C]1[C]c2[c][c][c]c([C])c2O[C]1[C];163.1116:[C]([C]c1[c]c([c]c([C])[c]1)[O])[C][C];175.1108:[C]1[C]c2[c][c][c]c([C])c2OC1([C])[C];176.1155:[C]1[C]c2[c][c][c]c([C])c2OC1([C])[C];177.127:[C]([C]c1[c]c([c]c([C])[c]1)[O])[C]([C])[C];201.1258:[C][C][C]C1([C])[C][C]c2[c][c][c]c([C])c2O1;229.1564:[C]([C][C]C1([C])[C][C]c2[c][c][c]c([C])c2O1)[C][C];305.2346:[C]([C][C][C]([C])[C][C][C]C1([C])[C][C]c2[c]c([c]c([C])c2O1)[O])[C];325.2586:[C]([C])[C]([C])[C][C][C][C]([C])[C][C][C]C1([C])[C][C]c2[c][c][c]c([C])c2O1;341.2354:[C][C][C][C][C][C][C][C]([C])[C][C][C]C1([C])[C][C]c2[c]c([c]c([C])c2O1)[O];343.2696:[C][C][C][C][C][C][C][C]([C])[C][C][C]C1([C])[C][C]c2[c]c([c]c([C])c2O1)[O];344.269:[C]([C])[C]([C])[C][C][C][C]([C])[C][C][C]C1([C])[C][C]c2[c]c([c]c([C])c2O1)[O];355.3214:[C]([C][C][C]([C])[C][C][C][C]([C])[C][C][C][C]([C])[C][C]c([c])[c]c([C])[c])=C([C])[C];383.33:[C]([C][C][C]([C])[C][C][C][C]([C])[C][C][C]C1([C])[C][C]c2[c][c][c]c([C])c2O1)=C([C])[C];384.3334:[C]([C][C][C]([C])[C][C][C][C]([C])[C][C][C]C1([C])[C][C]c2[c][c][c]c([C])c2O1)=C([C])[C] 400.334130648 CNP0221369 C27H44O2 67.0532:[C5H8-H]+;69.0689:[C5H9]+;71.0846:[C5H9+H]+H+;79.0541:[C6H7]+;81.0696:[C6H11-2H]+;83.0849:[C6H11]+;85.065:[C5H9O]+;85.0997:[C6H11+H]+H+;87.0805:[C5H9O+H]+H+;91.0538:[C7H4+2H]+H+;93.0694:[C7H8]+H+;95.0193:[C5H5O2-2H]+;95.0489:[C6H7O]+;95.0852:[C7H12-H]+;97.0641:[C6H11O-2H]+;97.1015:[C7H12]+H+;105.0698:[C8H6+2H]+H+;107.0494:[C7H6O]+H+;107.0854:[C8H9+H]+H+;109.1001:[C8H14-H]+;111.0801:[C7H13O-2H]+;111.1176:[C8H15]+;113.0598:[C6H6O2+2H]+H+;117.0708:[C9H8]+H+;119.0854:[C9H8+2H]+H+;123.1159:[C9H16-H]+;135.0789:[C9H10O]+H+;137.1328:[C10H18-H]+;160.0881:[C11H11O]+H+;161.0957:[C11H11O+H]+H+;163.1116:[C11H13O+H]+H+;175.1108:[C12H13O+H]+H+;176.1155:[C12H13O+2H]+H+;177.127:[C12H15O+H]+H+;201.1258:[C14H17O]+;229.1564:[C16H21O]+;305.2346:[C20H30O2+2H]+H+;325.2586:[C23H35O-2H]+;341.2354:[C23H35O2-2H]+;343.2696:[C23H35O2]+;344.269:[C23H37O2-H]+;355.3214:[C26H43]+;383.33:[C27H42O]+H+;384.3334:[C27H42O+H]+H+ UHFFFAOYSA IVNXPOCZLRVUIH 440.2054244369029 67.0532_61.9;69.0689_48.6;71.0846_38.0;79.0541_38.0;81.0696_219.8;83.0849_119.9;85.065_59.3;85.0997_60.6;87.0805_30.6;91.0538_106.6;93.0694_93.2;95.0193_51.3;95.0489_30.0;95.0852_353.0;97.0641_73.3;97.1015_47.3;105.0698_93.2;107.0494_55.9;107.0854_199.8;109.1001_113.2;111.0801_32.0;111.1176_44.0;113.0598_226.4;117.0708_36.6;119.0854_79.9;123.1159_38.6;135.0789_36.6;137.1328_28.6;160.0881_38.0;161.0957_66.6;163.1116_38.6;175.1108_99.9;176.1155_38.0;177.127_38.0;201.1258_28.0;229.1564_44.6;305.2346_26.6;325.2586_153.2;341.2354_619.4;343.2696_139.9;344.269_43.3;355.3214_44.6;383.33_86.6;384.3334_66.6 44 108 1669 1669_CNP0221369 0.7764800051553293 0.6732185600581555 InChI=1S/C27H44O2/c1-18(7-6-16-28)19-10-12-25(5)21-9-8-20-23(2,3)22(29)11-13-26(20)17-27(21,26)15-14-24(19,25)4/h18-21,28H,6-17H2,1-5H3 908.0;708.0;808.0;1244.0;1492.0;1144.0;1044.0;1592.0;696.0;1144.0;348.0;1244.0;1492.0;1392.0;1044.0;796.0;1044.0;1392.0;1492.0;1492.0;1244.0;796.0;1044.0;1244.0;1056.0;1244.0;1044.0;1044.0;1492.0;1244.0;1056.0;1044.0;1492.0;1492.0;1244.0;1044.0;360.0;460.0;1492.0;1244.0;1592.0;1492.0;1392.0;1144.0;1539.0;1044.0;1044.0;1144.0 2 67.0532:[C]([C][C])[C][C];69.0689:[C]([C][C])[C][C];71.0846:[C]([C][C])[C][C];79.0541:[C]([C])[C]1[C][C]1[C];81.0696:[C]([C])[C]([C])[C][C];83.0849:[C][C][C][C]([C])[C];85.065:C([C])([C]([C])[C])=O;85.0997:[C][C][C][C]([C])[C];87.0805:[C]([C][C][O])[C][C];93.0694:[C]1[C][C][C]([C])[C]1[C];95.0489:[C]([C][C]=O)[C]1[C][C]1;95.0852:[C]1[C][C][C]([C])[C]1[C];97.0641:[C][C]C([C]([C])[C])=O;97.1015:[C]([C])[C]([C])[C][C][C];105.0698:[C]1[C][C]C2([C])[C][C]2[C]1;107.0494:[C]([C][C]=O)[C]1[C][C]1[C];107.0854:[C]1[C][C]C([C])([C])[C]1[C];109.1001:[C]1[C][C]C([C])([C])[C]1[C];111.0801:[C]([C][C][O])[C][C][C][C];111.1176:[C]([C][C])[C]([C])[C][C][C];119.0854:[C]1[C][C]C2([C][C])[C][C]2[C]1;121.1012:[C]1[C][C]([C][C])[C]([C])[C]1[C];123.1159:[C]1[C][C]([C][C])[C]([C])[C]1[C];133.1006:[C]1[C][C]C2([C])[C]C2([C][C])[C]1;135.0789:[C]([C]C([C]([C])[C])=O)[C]1[C][C]1;135.1168:[C]1[C][C]([C]([C])[C])[C]([C])[C]1[C];137.1328:[C]1[C][C]([C]([C])[C])[C]([C])[C]1[C];147.1157:[C]1[C][C]([C]([C])[C])C2([C])[C][C]2[C]1;149.1313:[C]1[C][C]([C]([C])[C])C([C])([C])[C]1[C];160.0881:[C]1[C]C(C([C])([C])[C]C12[C][C]2[C])=O;161.0957:[C]1[C]C(C([C])([C])[C]C12[C][C]2[C])=O;163.1116:[C]1[C]C(C([C])([C])[C]([C])C12[C][C]2)=O;163.1487:[C]([C])[C]([C])[C]1[C][C][C]([C])C1([C])[C];173.131:[C]1[C][C]2C([C])([C])[C][C][C]C32[C][C]3[C]1;175.1108:[C]1[C][C]2[C]([C])C([C][C]C32[C][C]3[C]1)=O;176.1155:[C]1[C][C]2[C]([C])C([C][C]C32[C][C]3[C]1)=O;177.127:[C]1[C][C]2[C]([C])C([C][C]C32[C][C]3[C]1)=O;201.1258:[C]1[C][C]2[C]([C])C([C][C]C32[C]C3([C][C])[C]1)=O;205.197:[C]1[C][C]C2([C][C])[C]C32[C][C][C]([C])[C]([C])[C]13;229.1564:[C]1[C][C]C2([C][C][C]=O)[C]C32[C][C][C]([C])[C]([C])[C]13;305.2346:[C]([C][C][O])[C]([C])[C][C]([C])[C][C][C]1[C]C21[C][C]C(C([C])([C])[C]2)=O;325.2586:[C]1[C][C]2C([C])([C])C([C][C]C32[C]C43[C][C]C5([C])[C]([C][C]C5([C])[C]14)[C])=O;341.2354:[C]([C][C][O])[C][C]1[C][C]C2([C])[C]3[C][C][C]C4([C][C][C]=O)[C]C34[C][C]C12[C];343.2696:[C]([C][C][O])[C][C]1[C][C]C2([C])[C]3[C][C][C]C4([C][C][C]=O)[C]C34[C][C]C12[C];344.269:[C]([C][C][O])[C][C]1[C][C]C2([C])[C]3[C][C][C]C4([C][C][C]=O)[C]C34[C][C]C12[C];355.3214:[C]([C][C])[C]([C])[C]1[C][C]C2([C])[C]3[C][C][C]([C]([C])[C])C4([C][C])[C]C34[C][C]C12[C];383.33:[C]([C][C])[C]([C])[C]1[C][C]C2([C])[C]3[C][C][C]4C([C])([C])C([C][C]C54[C]C35[C][C]C12[C])=O;384.3334:[C]([C][C])[C]([C])[C]1[C][C]C2([C])[C]3[C][C][C]4C([C])([C])C([C][C]C54[C]C35[C][C]C12[C])=O 400.334130648 CNP0164116 C27H44O2 67.0532:[C5H9-2H]+;69.0689:[C5H9]+;71.0846:[C5H9+H]+H+;79.0541:[C6H8-H]+;81.0696:[C6H10-H]+;83.0849:[C6H11]+;85.065:[C5H8O]+H+;85.0997:[C6H11+H]+H+;87.0805:[C5H11O]+;93.0694:[C7H11-2H]+;95.0489:[C6H6O]+H+;95.0852:[C7H11]+;97.0641:[C6H10O-H]+;97.1015:[C7H13]+;105.0698:[C8H10-H]+;107.0494:[C7H8O-H]+;107.0854:[C8H13-2H]+;109.1001:[C8H13]+;111.0801:[C7H13O-2H]+;111.1176:[C8H14]+H+;119.0854:[C9H12-H]+;121.1012:[C9H15-2H]+;123.1159:[C9H15]+;133.1006:[C10H14-H]+;135.0789:[C9H12O-H]+;135.1168:[C10H17-2H]+;137.1328:[C10H17]+;147.1157:[C11H16-H]+;149.1313:[C11H19-2H]+;160.0881:[C11H14O-2H]+;161.0957:[C11H14O-H]+;163.1116:[C11H15O]+;163.1487:[C12H20-H]+;173.131:[C13H18-H]+;175.1108:[C12H15O]+;176.1155:[C12H15O]+H+;177.127:[C12H15O+H]+H+;201.1258:[C14H19O-2H]+;205.197:[C15H22+2H]+H+;229.1564:[C16H22O-H]+;305.2346:[C20H32O2]+H+;325.2586:[C23H34O-H]+;341.2354:[C23H35O2-2H]+;343.2696:[C23H35O2]+;344.269:[C23H35O2]+H+;355.3214:[C26H42]+H+;383.33:[C27H42O]+H+;384.3334:[C27H42O+H]+H+ UHFFFAOYSA LPOODSGXYAZRMM 439.5445503565518 67.0532_61.9;69.0689_48.6;71.0846_38.0;79.0541_38.0;81.0696_219.8;83.0849_119.9;85.065_59.3;85.0997_60.6;87.0805_30.6;93.0694_93.2;95.0489_30.0;95.0852_353.0;97.0641_73.3;97.1015_47.3;105.0698_93.2;107.0494_55.9;107.0854_199.8;109.1001_113.2;111.0801_32.0;111.1176_44.0;119.0854_79.9;121.1012_99.9;123.1159_38.6;133.1006_79.9;135.0789_36.6;135.1168_73.3;137.1328_28.6;147.1157_93.2;149.1313_45.3;160.0881_38.0;161.0957_66.6;163.1116_38.6;163.1487_29.3;173.131_30.0;175.1108_99.9;176.1155_38.0;177.127_38.0;201.1258_28.0;205.197_46.0;229.1564_44.6;305.2346_26.6;325.2586_153.2;341.2354_619.4;343.2696_139.9;344.269_43.3;355.3214_44.6;383.33_86.6;384.3334_66.6 48 108 1669 1669_CNP0164116 0.8555747417036215 0.6606272865012252 InChI=1S/C27H44O2/c1-19-16-26(14-8-20(17-26)9-15-27(28)11-6-5-7-12-27)23-25(4,29-23)13-10-22-21(19)18-24(22,2)3/h20-23,28H,1,5-18H2,2-4H3 1044.0;796.0;696.0;908.0;1244.0;708.0;696.0;1144.0;696.0;1144.0;1144.0;1244.0;908.0;1244.0;1492.0;708.0;1244.0;696.0;696.0;1244.0;1492.0;796.0;696.0;1156.0;1244.0;696.0;1244.0;796.0;696.0;1244.0;796.0;696.0;1244.0;1244.0;796.0;696.0;360.0;460.0;796.0;1592.0;1244.0;1044.0;1156.0;1244.0;1144.0;1044.0 2 67.0532:[C]1[C][C][C][C]1;69.0689:[C]([C][C][C])[C];71.0846:[C]([C][C][C])[C];79.0541:[C]1[C][C][C][C][C]1;81.0696:[C]1[C][C][C][C][C]1;83.0849:[C]1[C]C([C])([C])[C]1;85.065:[C]([C])C1([C])[C]O1;85.0997:[C][C][C]([C][C])[C];87.0805:[C]([C])[C]([C][C])[O];91.0538:[C](=[C])[C]1[C][C]([C])[C]1;93.0694:[C]1[C][C][C][C]([C]1)[C];95.0489:C1([C])([C])[C]([C][C])O1;95.0852:[C]1[C][C][C][C]([C]1)[C];97.0641:[C]([C])C([C][C])([C])[O];97.1015:[C]1[C]C([C])([C])[C]1[C];105.0698:[C]1[C][C][C][C]1[C][C]=[C];107.0494:[C](=[C])[C][C][C]1[C]([C])O1;107.0854:[C](=[C])[C]1[C]C([C])([C])[C]1;109.1001:[C](=[C])[C]1[C]C([C])([C])[C]1;111.0801:[C]([C])C([C][C])([C][C])[O];111.1176:[C][C][C]1[C][C]C1([C])[C];119.0854:[C]1[C][C]([C])[C][C]1[C][C]=[C];121.1012:[C](=[C])[C]1[C]C([C])([C])[C]1[C];123.1159:[C](=[C])[C]1[C]C([C])([C])[C]1[C];133.1006:[C][C][C]1[C]([C][C]1[C])C(=[C])[C];135.0789:[C]1[C][C]([C])[C][C]1[C]2[C]([C])O2;135.1168:C(=[C])([C])[C]1[C]C([C])([C])[C]1[C];137.1328:C(=[C])([C])[C]1[C]C([C])([C])[C]1[C];149.1313:[C][C][C]1[C]([C]C1([C])[C])C(=[C])[C];160.0881:[C]1[C][C][C]C(=[C])[C][C][C]2C1([C])O2;161.0957:[C]1[C][C][C]C1([C][C]=[C])[C]2[C]([C])O2;163.1116:[C]1[C][C][C]C1([C][C]=[C])[C]2[C]([C])O2;163.1487:[C]1[C][C][C][C]([C]1)[C][C][C]([C][C])[C];175.1108:[C]1[C][C]([C])[C]C1([C][C]=[C])[C]2[C]([C])O2;176.1155:[C]1[C][C]([C])[C]C1([C][C]=[C])[C]2[C]([C])O2;177.127:[C]1[C][C]([C])[C]C1([C][C]=[C])[C]2[C]([C])O2;201.1258:[C]1[C][C]2[C]([C][C]2[C])C(=[C])[C][C][C]3C1([C])O3;205.197:[C]1[C][C]([C])[C][C]1[C]C(=[C])[C]2[C]C([C])([C])[C]2;229.1564:[C]1[C][C][C]C(=[C])[C]C2([C][C][C]([C])[C]2)[C]3C1([C])O3;305.2346:[C]1[C][C][C]C([C]1)([C][C][C]2[C][C]C([C][C]=[C])([C]2)[C]3C([C])([C])O3)[O];325.2586:[C]1[C][C]2[C]([C]C2([C])[C])C(=[C])[C]C3([C][C][C]([C][C][C][C])[C]3)[C]4C1([C])O4;341.2354:[C]([C])[C]([C][C][C]1[C][C]C2([C]C(=[C])[C]3[C][C]([C])[C]3[C][C]C4([C])[C]2O4)[C]1)[O];343.2696:[C]1[C][C]2[C]([C]C2([C])[C])C(=[C])[C]C3([C][C][C]([C][C][C]([C])[O])[C]3)[C]4C1([C])O4;344.269:[C]1[C][C]2[C]([C]C2([C])[C])C(=[C])[C]C3([C][C][C]([C][C][C]([C])[O])[C]3)[C]4C1([C])O4;383.33:[C]1[C][C][C][C]([C]1)[C][C][C]2[C][C]C3([C]C(=[C])[C]4[C]C([C])([C])[C]4[C][C]C5([C])[C]3O5)[C]2;384.3334:[C]1[C][C][C][C]([C]1)[C][C][C]2[C][C]C3([C]C(=[C])[C]4[C]C([C])([C])[C]4[C][C]C5([C])[C]3O5)[C]2 400.334130648 CNP0088377 C27H44O2 67.0532:[C5H7]+;69.0689:[C5H10-H]+;71.0846:[C5H10]+H+;79.0541:[C6H9-2H]+;81.0696:[C6H9]+;83.0849:[C6H10]+H+;85.065:[C5H8O]+H+;85.0997:[C6H11+H]+H+;87.0805:[C5H9O+H]+H+;91.0538:[C7H9-2H]+;93.0694:[C7H11-2H]+;95.0489:[C6H8O-H]+;95.0852:[C7H11]+;97.0641:[C6H11O-2H]+;97.1015:[C7H12]+H+;105.0698:[C8H11-2H]+;107.0494:[C7H8O-H]+;107.0854:[C8H12-H]+;109.1001:[C8H12]+H+;111.0801:[C7H13O-2H]+;111.1176:[C8H14]+H+;119.0854:[C9H13-2H]+;121.1012:[C9H14-H]+;123.1159:[C9H14]+H+;133.1006:[C10H15-2H]+;135.0789:[C9H13O-2H]+;135.1168:[C10H16-H]+;137.1328:[C10H16]+H+;149.1313:[C11H18-H]+;160.0881:[C11H14O-2H]+;161.0957:[C11H15O-2H]+;163.1116:[C11H15O]+;163.1487:[C12H20-H]+;175.1108:[C12H17O-2H]+;176.1155:[C12H17O-H]+;177.127:[C12H17O]+;201.1258:[C14H19O-2H]+;205.197:[C15H23+H]+H+;229.1564:[C16H23O-2H]+;305.2346:[C20H32O2]+H+;325.2586:[C23H34O-H]+;341.2354:[C23H35O2-2H]+;343.2696:[C23H36O2-H]+;344.269:[C23H36O2]+;383.33:[C27H42O]+H+;384.3334:[C27H42O+H]+H+ UHFFFAOYSA CTGZKETZFACDNN 431.3237049991107 67.0532_61.9;69.0689_48.6;71.0846_38.0;79.0541_38.0;81.0696_219.8;83.0849_119.9;85.065_59.3;85.0997_60.6;87.0805_30.6;91.0538_106.6;93.0694_93.2;95.0489_30.0;95.0852_353.0;97.0641_73.3;97.1015_47.3;105.0698_93.2;107.0494_55.9;107.0854_199.8;109.1001_113.2;111.0801_32.0;111.1176_44.0;119.0854_79.9;121.1012_99.9;123.1159_38.6;133.1006_79.9;135.0789_36.6;135.1168_73.3;137.1328_28.6;149.1313_45.3;160.0881_38.0;161.0957_66.6;163.1116_38.6;163.1487_29.3;175.1108_99.9;176.1155_38.0;177.127_38.0;201.1258_28.0;205.197_46.0;229.1564_44.6;305.2346_26.6;325.2586_153.2;341.2354_619.4;343.2696_139.9;344.269_43.3;383.33_86.6;384.3334_66.6 46 108 1669 1669_CNP0088377 0.8608551477748608 0.6504581710038367 InChI=1S/C27H44O2/c1-21(2)11-9-12-25(6)23(21,4)14-15-26(7)24(5)13-10-19(18-28)16-22(24,3)20(29)17-27(25,26)8/h10,18,20,29H,9,11-17H2,1-8H3 1244.0;796.0;696.0;1856.0;1492.0;796.0;1044.0;1392.0;696.0;1492.0;1856.0;1392.0;1156.0;1492.0;1492.0;1392.0;1392.0;1244.0;1044.0;1144.0;1156.0;1492.0;1392.0;1244.0;1656.0;796.0;696.0;1539.0;1244.0;808.0;1044.0;1492.0;796.0;1244.0;796.0;360.0;460.0;1244.0;1256.0;1156.0;1056.0;1492.0;1492.0;1392.0 2 67.0532:[C]([C][C])[C][C];69.0689:[C]([C])[C]([C])[C];71.0846:[C]([C])[C]([C])[C];79.0541:[C]([C])[C]([C])[C][C];81.0696:[C]([C])[C]([C])[C][C];83.0849:[C]([C][C])[C]([C])[C];85.065:[C]([C])([C]([C])[C])[O];85.0997:[C]([C][C])[C]([C])[C];87.0805:[C]([C])([C]([C])[C])[O];93.0694:[C]([C])[C]([C])[C]([C])[C];95.0489:C(=[C])([C][C][C])[C]=O;95.0852:[C]([C])[C]([C])[C]([C])[C];97.0641:C(=[C])([C][C][C])[C]=O;97.1015:C([C])([C])([C])[C]([C])[C];105.0698:[C]1[C]=[C][C][C]([C])[C]1[C];107.0854:[C]1[C]=[C][C][C]([C])[C]1[C];109.1001:[C]1[C]=[C][C][C]([C])[C]1[C];111.0801:[C]([C]=C([C])[C]=O)[C][C];111.1176:[C][C][C]([C])C([C])([C])[C];113.0598:[C]([C][C]([C])[C][O])[C]=O;119.0854:[C]1[C]=C([C][C]([C])[C]1[C])[C];121.1012:[C]1[C][C][C]([C])[C]([C])[C]1[C];123.1159:[C]1[C][C][C]([C])[C]([C])[C]1[C];127.0758:C(=[C])([C][C]([C])[C][O])[C]=O;135.0789:[C]1[C]=C([C][C]([C])[C]1[C])[C]=O;135.1168:[C]1[C][C][C]([C])C([C])([C])[C]1[C];137.1328:[C]1[C][C][C]([C])[C]([C])C1([C])[C];149.1313:[C]1[C][C][C]([C])C([C])([C][C])[C]1[C];160.0881:[C]1[C]=C([C]C([C])([C][C])[C]1[C])[C]=O;161.0957:[C]1[C]=C([C]C([C])([C][C])[C]1[C])[C]=O;163.1116:[C]1[C]=C([C]C([C])([C][C])[C]1[C])[C]=O;163.1487:[C]([C])C1([C])[C]([C])[C][C][C]([C])[C]1[C];176.1155:[C]1[C]=C([C][C]([C])C1([C])[C]([C])[C])[C]=O;177.127:[C]1[C]=C([C][C]([C])C1([C])[C]([C])[C])[C]=O;205.197:[C]1[C][C]C2([C])C([C])([C][C][C]([C])[C]2[C])[C]1[C];229.1564:[C]1[C]=C([C]C2([C])[C][C][C]([C])C([C])([C])C12[C])[C]=O;305.2346:[C]1[C]=C([C]C([C])([C][O])C1([C])[C]([C])[C][C][C]([C])C([C])([C])[C])[C]=O;325.2586:[C]([C])C1([C])[C]([C])[C][C]C2([C])C3([C])[C][C]=C([C]C3([C])[C][C]C12[C])[C]=O;341.2354:[C]1[C]=C([C]C2([C])[C]([C]C3([C])[C]([C])C([C])([C][C]C3([C])C12[C])[C][C])[O])[C]=O;343.2696:[C]([C])C1([C])[C]([C])[C][C]C2([C])C3([C])[C][C]=C([C]C3([C])[C]([C]C12[C])[O])[C]=O;344.269:[C]([C])C1([C])[C]([C])[C][C]C2([C])C3([C])[C][C]=C([C]C3([C])[C]([C]C12[C])[O])[C]=O;355.3214:[C]1[C][C]C2([C])C([C])([C][C]C3([C])C4([C])[C][C]=[C][C]C4([C])[C][C]C23[C])C1([C])[C];383.33:[C]1[C][C]C2([C])C([C])([C][C]C3([C])C4([C])[C][C]=C([C]C4([C])[C][C]C23[C])[C]=O)C1([C])[C];384.3334:[C]1[C][C]C2([C])C([C])([C][C]C3([C])C4([C])[C][C]=C([C]C4([C])[C][C]C23[C])[C]=O)C1([C])[C] 400.334130648 CNP0078096 C27H44O2 67.0532:[C5H9-2H]+;69.0689:[C5H10-H]+;71.0846:[C5H10]+H+;79.0541:[C6H9-2H]+;81.0696:[C6H10-H]+;83.0849:[C6H12-H]+;85.065:[C5H9O]+;85.0997:[C6H12]+H+;87.0805:[C5H9O+H]+H+;93.0694:[C7H11-2H]+;95.0489:[C6H7O]+;95.0852:[C7H12-H]+;97.0641:[C6H7O+H]+H+;97.1015:[C7H13]+;105.0698:[C8H11-2H]+;107.0854:[C8H11]+;109.1001:[C8H11+H]+H+;111.0801:[C7H9O+H]+H+;111.1176:[C8H15]+;113.0598:[C6H8O2]+H+;119.0854:[C9H12-H]+;121.1012:[C9H15-2H]+;123.1159:[C9H15]+;127.0758:[C7H9O2+H]+H+;135.0789:[C9H12O-H]+;135.1168:[C10H17-2H]+;137.1328:[C10H18-H]+;149.1313:[C11H19-2H]+;160.0881:[C11H14O-2H]+;161.0957:[C11H14O-H]+;163.1116:[C11H14O]+H+;163.1487:[C12H20-H]+;176.1155:[C12H17O-H]+;177.127:[C12H17O]+;205.197:[C15H25]+;229.1564:[C16H22O-H]+;305.2346:[C20H32O2]+H+;325.2586:[C23H34O-H]+;341.2354:[C23H35O2-2H]+;343.2696:[C23H36O2-H]+;344.269:[C23H36O2]+;355.3214:[C26H41+H]+H+;383.33:[C27H42O]+H+;384.3334:[C27H42O+H]+H+ UHFFFAOYSA DXWFDFCYGZYCCS 424.68428718740137 67.0532_61.9;69.0689_48.6;71.0846_38.0;79.0541_38.0;81.0696_219.8;83.0849_119.9;85.065_59.3;85.0997_60.6;87.0805_30.6;93.0694_93.2;95.0489_30.0;95.0852_353.0;97.0641_73.3;97.1015_47.3;105.0698_93.2;107.0854_199.8;109.1001_113.2;111.0801_32.0;111.1176_44.0;113.0598_226.4;119.0854_79.9;121.1012_99.9;123.1159_38.6;127.0758_73.3;135.0789_36.6;135.1168_73.3;137.1328_28.6;149.1313_45.3;160.0881_38.0;161.0957_66.6;163.1116_38.6;163.1487_29.3;176.1155_38.0;177.127_38.0;205.197_46.0;229.1564_44.6;305.2346_26.6;325.2586_153.2;341.2354_619.4;343.2696_139.9;344.269_43.3;355.3214_44.6;383.33_86.6;384.3334_66.6 44 108 1669 1669_CNP0078096 0.8795413049862595 0.6490199489632629 InChI=1S/C27H44O2/c1-18(7-6-14-25(2,3)29)22-10-11-23-21-9-8-19-17-20(28)12-15-26(19,4)24(21)13-16-27(22,23)5/h8-9,18,20,22-24,28-29H,6-7,10-17H2,1-5H3 908.0;708.0;696.0;1244.0;908.0;708.0;796.0;808.0;348.0;1520.0;1244.0;1392.0;1044.0;1308.0;1044.0;1156.0;1244.0;1056.0;908.0;960.0;708.0;1492.0;1320.0;1244.0;1044.0;1392.0;2020.0;1244.0;1044.0;1256.0;1244.0;1056.0;1044.0;1144.0;1156.0;1056.0;1144.0;796.0;696.0;1244.0;1056.0;796.0;696.0;696.0;1244.0;1044.0;1144.0;1156.0;796.0;708.0;1392.0;908.0;796.0;1492.0;1392.0;360.0;460.0 2 67.0532:[C]([C])[C]([C])[C];69.0689:[C]([C])[C]([C])[C];71.0846:[C]([C][C])[C][C];79.0541:[C]1[C][C][C]([C])[C]1;81.0696:[C][C][C][C]([C])[C];83.0849:[C][C][C][C]([C])[C];85.065:[C][C][C][C]([C])[O];85.0997:[C][C][C][C]([C])[C];87.0805:[C]([C])C([C])([C])[O];91.0538:[C]1[C][C][C][C][C]1[C];93.0694:[C]1[C][C]C([C])([C])[C]1;95.0489:[C]([C]=[C][C][C][O])=[C];95.0852:[C]1[C][C]C([C])([C])[C]1;97.0641:[C]1[C][C]([C][C][C]1)[O];97.1015:[C]([C])[C]([C])[C][C][C];105.0698:[C]1[C][C][C]C(=[C])[C]1[C];107.0494:[C]1[C][C]([C]C(=[C])[C]1)[O];107.0854:[C]1[C][C][C]C(=[C])[C]1[C];109.1001:[C]([C][C][C]([C])[C])[C][C];111.0801:[C]1[C][C]([C][C][C]1[C])[O];111.1176:[C]([C][C][C]([C])[C])[C][C];117.0708:[C]=1[C]=C([C])C([C])([C])[C][C]1;119.0854:[C][C]=C1[C][C][C][C][C]1[C];121.1012:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;123.1159:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;133.1006:[C]=1[C]=[C]C([C])([C])[C]([C][C])[C]1;135.0789:[C]1[C][C]([C][C]C1([C])[C][C])[O];135.1168:[C]1[C][C]([C]([C])[C])C([C])([C])[C]1;137.1328:[C]1[C][C]([C]([C])[C])C([C])([C])[C]1;142.0772:[C]=1[C]=C2[C][C][C][C]C2([C])[C][C]1;145.0637:[C]=1[C]=C2[C][C]([C][C][C]2[C][C]1)[O];145.1001:[C]=1[C]=C2[C][C][C][C]C2([C])[C][C]1;147.1157:[C]1[C][C]C2([C])[C][C][C]C(=[C])[C]12;149.1313:[C]1[C][C]C2([C])[C][C][C]C(=[C])[C]12;157.1019:[C]=1[C]=C2[C][C][C][C]C2([C])[C]([C])[C]1;159.115:[C]=1[C]=C2[C][C][C][C]C2([C])[C]([C])[C]1;160.0881:[C]=1[C]=C2[C][C]([C][C][C]2[C]([C])[C]1)[O];161.0957:[C]=1[C]=C2[C][C]([C][C]C2([C])[C][C]1)[O];163.1116:[C]=1[C]=C2[C][C]([C][C]C2([C])[C][C]1)[O];163.1487:[C]([C])[C]([C])[C]1[C][C][C]C1([C])[C][C];173.131:[C]=1[C]=C2[C][C][C][C]C2([C])[C]([C][C])[C]1;175.1108:[C]=1[C]=C2[C][C]([C][C]C2([C])[C]([C])[C]1)[O];176.1155:[C]=1[C]=C2[C][C]([C][C]C2([C])[C]([C])[C]1)[O];177.127:[C]=1[C]=C2[C][C]([C][C]C2([C])[C]([C])[C]1)[O];197.1281:[C]=1[C]=[C][C]([C])[C]2[C][C]C3([C])[C][C][C][C]3C12;199.1466:[C]=1[C]=[C][C]([C])[C]2[C][C]C3([C])[C][C][C][C]3C12;205.197:[C]([C])[C]([C])[C]1[C][C][C]2C(=[C])[C][C][C]C12[C];211.1468:[C]=1[C]=C2[C][C][C][C]C2([C])[C]3[C][C][C]([C])[C]C13;229.1564:[C]=1[C]=C2[C][C]([C][C]C2([C])[C]3[C][C][C]([C])[C]C13)[O];253.196:[C]=1[C]=C2[C][C][C][C]C2([C])[C]3[C][C]C4([C])[C][C][C][C]4C13;305.2346:[C]([C][C]C([C])([C])[O])[C]([C])[C]1[C][C][C]([C]=[C][C]=[C][C][C][O])[C]1[C];307.2484:[C]([C])[C]([C])[C]1[C][C][C]2C3=[C][C]=C4[C][C][C][C]C4([C])[C]3[C][C]C12[C];325.2586:[C]([C][C])[C][C]1[C][C][C]2C3=[C][C]=C4[C][C]([C][C]C4([C])[C]3[C][C]C12[C])[O];343.2696:[C]([C][C]C([C])([C])[O])[C]([C])[C][C]([C])[C]C1=[C][C]=C2[C][C]([C][C]C2([C])[C]1)[O];344.269:[C]([C][C]C([C])([C])[O])[C]([C])[C][C]([C])[C]C1=[C][C]=C2[C][C]([C][C]C2([C])[C]1)[O];383.33:[C]([C][C]C([C])([C])[O])[C]([C])[C]1[C][C][C]2C3=[C][C]=C4[C][C][C][C]C4([C])[C]3[C][C]C12[C];384.3334:[C]([C][C]C([C])([C])[O])[C]([C])[C]1[C][C][C]2C3=[C][C]=C4[C][C][C][C]C4([C])[C]3[C][C]C12[C] 400.334130648 CNP0081767 C27H44O2 67.0532:[C5H9-2H]+;69.0689:[C5H9]+;71.0846:[C5H10]+H+;79.0541:[C6H9-2H]+;81.0696:[C6H11-2H]+;83.0849:[C6H11]+;85.065:[C5H10O-H]+;85.0997:[C6H11+H]+H+;87.0805:[C5H11O]+;91.0538:[C7H9-2H]+;93.0694:[C7H11-2H]+;95.0489:[C6H6O]+H+;95.0852:[C7H11]+;97.0641:[C6H8O]+H+;97.1015:[C7H13]+;105.0698:[C8H10-H]+;107.0494:[C7H9O-2H]+;107.0854:[C8H10]+H+;109.1001:[C8H15-2H]+;111.0801:[C7H11O]+;111.1176:[C8H15]+;117.0708:[C9H10-H]+;119.0854:[C9H11]+;121.1012:[C9H15-2H]+;123.1159:[C9H15]+;133.1006:[C10H12]+H+;135.0789:[C9H12O-H]+;135.1168:[C10H17-2H]+;137.1328:[C10H17]+;142.0772:[C11H12-2H]+;145.0637:[C10H11O-2H]+;145.1001:[C11H12]+H+;147.1157:[C11H15]+;149.1313:[C11H15+H]+H+;157.1019:[C12H14-H]+;159.115:[C12H14]+H+;160.0881:[C11H13O-H]+;161.0957:[C11H14O-H]+;163.1116:[C11H14O]+H+;163.1487:[C12H21-2H]+;173.131:[C13H16]+H+;175.1108:[C12H16O-H]+;176.1155:[C12H16O]+;177.127:[C12H16O]+H+;197.1281:[C15H19-2H]+;199.1466:[C15H19]+;205.197:[C15H23+H]+H+;211.1468:[C16H20-H]+;229.1564:[C16H22O-H]+;253.196:[C19H25]+;305.2346:[C20H32O2]+H+;307.2484:[C23H33-2H]+;325.2586:[C23H34O-H]+;343.2696:[C23H36O2-H]+;344.269:[C23H36O2]+;383.33:[C27H42O]+H+;384.3334:[C27H42O+H]+H+ UHFFFAOYSA JJFYNCJHSCTBPW 423.7452716913308 67.0532_61.9;69.0689_48.6;71.0846_38.0;79.0541_38.0;81.0696_219.8;83.0849_119.9;85.065_59.3;85.0997_60.6;87.0805_30.6;91.0538_106.6;93.0694_93.2;95.0489_30.0;95.0852_353.0;97.0641_73.3;97.1015_47.3;105.0698_93.2;107.0494_55.9;107.0854_199.8;109.1001_113.2;111.0801_32.0;111.1176_44.0;117.0708_36.6;119.0854_79.9;121.1012_99.9;123.1159_38.6;133.1006_79.9;135.0789_36.6;135.1168_73.3;137.1328_28.6;142.0772_38.0;145.0637_33.3;145.1001_38.0;147.1157_93.2;149.1313_45.3;157.1019_35.3;159.115_56.6;160.0881_38.0;161.0957_66.6;163.1116_38.6;163.1487_29.3;173.131_30.0;175.1108_99.9;176.1155_38.0;177.127_38.0;197.1281_26.6;199.1466_41.3;205.197_46.0;211.1468_38.6;229.1564_44.6;253.196_38.6;305.2346_26.6;307.2484_126.5;325.2586_153.2;343.2696_139.9;344.269_43.3;383.33_86.6;384.3334_66.6 57 108 1669 1669_CNP0081767 0.8291408341119717 0.6297129026387573 InChI=1S/C27H44O2/c1-23(2)19-10-14-27(6)20(25(19,4)13-11-21(23)29)8-7-17-22-18(28)9-12-24(22,3)15-16-26(17,27)5/h17,19-22,29H,7-16H2,1-6H3 1156.0;1056.0;1256.0;1539.0;1156.0;1056.0;1056.0;796.0;1256.0;696.0;1539.0;796.0;1244.0;1439.0;696.0;1392.0;1392.0;1244.0;1539.0;1244.0;1439.0;696.0;1392.0;1244.0;1044.0;1044.0;1156.0;1056.0;1056.0;1592.0;1156.0;1056.0;360.0;460.0;1539.0;1156.0;1244.0;796.0;1439.0;1244.0;1144.0;796.0 2 67.0532:[C]([C])[C]([C])[C];69.0689:[C]([C])[C]([C])[C];71.0846:[C]([C])[C]([C])[C];79.0541:[C]1[C][C][C][C]1[C];81.0696:[C][C][C][C]([C])[C];83.0849:[C][C][C][C]([C])[C];85.065:[C]([C])([C]([C])[C])[O];85.0997:[C][C][C][C]([C])[C];87.0805:[C]([C])([C]([C])[C])[O];93.0694:[C]1[C][C][C]C1([C])[C];95.0489:[C]1[C]C([C][C]1[C])=O;95.0852:[C]1[C][C][C]C1([C])[C];97.0641:[C]1[C]C([C][C]1[C])=O;97.1015:[C]([C][C]([C])[C])[C][C];107.0494:[C]1[C]C([C][C]1[C][C])=O;107.0854:[C]1[C][C][C]C1([C])[C][C];109.1001:[C]1[C][C][C]C1([C])[C][C];111.0801:[C]1[C]C([C]C1([C])[C])=O;111.1176:[C]([C])[C]([C])[C][C][C][C];121.1012:[C]1[C][C]C([C])([C])[C][C]1[C];123.1159:[C]1[C][C]C([C])([C])[C][C]1[C];135.0789:[C]1[C]C([C]([C])C1([C])[C][C])=O;135.1168:[C]1[C][C]C([C])([C])[C]([C])[C]1[C];137.1328:[C]1[C][C]C([C])([C])[C]([C])[C]1[C];147.1157:[C]1[C][C][C]2[C][C]([C])[C][C]C12[C];149.1313:[C]1[C][C]C([C])([C])[C]([C][C])[C]1[C];161.0957:[C]1[C]C([C]2[C]([C])[C]([C])[C][C][C]12)=O;163.1116:[C]1[C]C([C]2[C][C]([C])[C][C]C12[C])=O;163.1487:[C]1[C][C][C]2[C]([C])[C]([C])[C][C]C12[C];175.1108:[C][C][C]1[C]2C([C][C][C]2[C][C][C]1[C])=O;176.1155:[C][C][C]1[C]2C([C][C][C]2[C][C][C]1[C])=O;177.127:[C]1[C]C([C]2[C]([C])[C]([C])[C][C]C12[C])=O;205.197:[C]1[C][C]C([C])([C])[C]2[C][C][C]([C])[C]([C])C12[C];229.1564:[C]1[C][C]2[C]3C([C][C][C]3[C][C]C2([C])C([C])([C])[C]1)=O;305.2346:[C]([C][C][C]C([C])=O)[C]1C2([C])[C][C][C](C([C])([C])[C]2[C][C][C]1[C])[O];325.2586:[C]1[C][C]2[C]3C([C][C]C3([C])[C][C]C2([C])C4([C])[C][C][C]([C][C])[C]([C])[C]14)=O;341.2354:[C]1[C][C]2[C]3C([C][C][C]3[C][C]C2([C])C4([C])[C][C][C]C([C])([C][C][C][O])[C]14)=O;343.2696:[C]1[C][C]2[C]3C([C][C][C]3[C][C]C2([C])C4([C])[C][C][C]C([C])([C][C][C][O])[C]14)=O;344.269:[C]1[C][C]2[C]3C([C][C][C]3[C][C]C2([C])C4([C])[C][C][C]C([C])([C][C][C][O])[C]14)=O;355.3214:[C]1[C][C]2[C]C([C])([C][C])[C][C]C2([C])C3([C])[C][C][C]4C([C])([C])[C][C][C]C4([C])[C]13;383.33:[C]1[C][C]2[C]3C([C][C]C3([C])[C][C]C2([C])C4([C])[C][C][C]5C([C])([C])[C][C][C]C5([C])[C]14)=O;384.3334:[C]1[C][C]2[C]3C([C][C]C3([C])[C][C]C2([C])C4([C])[C][C][C]5C([C])([C])[C][C][C]C5([C])[C]14)=O 400.334130648 CNP0168601 C27H44O2 67.0532:[C5H8-H]+;69.0689:[C5H8]+H+;71.0846:[C5H8+2H]+H+;79.0541:[C6H8-H]+;81.0696:[C6H10-H]+;83.0849:[C6H10]+H+;85.065:[C5H10O-H]+;85.0997:[C6H10+2H]+H+;87.0805:[C5H10O]+H+;93.0694:[C7H10-H]+;95.0489:[C6H8O-H]+;95.0852:[C7H10]+H+;97.0641:[C6H8O]+H+;97.1015:[C7H12]+H+;107.0494:[C7H9O-2H]+;107.0854:[C8H12-H]+;109.1001:[C8H12]+H+;111.0801:[C7H10O]+H+;111.1176:[C8H14]+H+;121.1012:[C9H14-H]+;123.1159:[C9H14]+H+;135.0789:[C9H13O-2H]+;135.1168:[C10H16-H]+;137.1328:[C10H16]+H+;147.1157:[C11H16-H]+;149.1313:[C11H18-H]+;161.0957:[C11H15O-2H]+;163.1116:[C11H16O-H]+;163.1487:[C12H18]+H+;175.1108:[C12H17O-2H]+;176.1155:[C12H17O-H]+;177.127:[C12H18O-H]+;205.197:[C15H24]+H+;229.1564:[C16H23O-2H]+;305.2346:[C20H32O2]+H+;325.2586:[C23H35O-2H]+;341.2354:[C23H35O2-2H]+;343.2696:[C23H35O2]+;344.269:[C23H35O2]+H+;355.3214:[C26H42]+H+;383.33:[C27H42O]+H+;384.3334:[C27H42O+H]+H+ UHFFFAOYSA LSUIHIUUMWDFSZ 411.1396967727117 67.0532_61.9;69.0689_48.6;71.0846_38.0;79.0541_38.0;81.0696_219.8;83.0849_119.9;85.065_59.3;85.0997_60.6;87.0805_30.6;93.0694_93.2;95.0489_30.0;95.0852_353.0;97.0641_73.3;97.1015_47.3;107.0494_55.9;107.0854_199.8;109.1001_113.2;111.0801_32.0;111.1176_44.0;121.1012_99.9;123.1159_38.6;135.0789_36.6;135.1168_73.3;137.1328_28.6;147.1157_93.2;149.1313_45.3;161.0957_66.6;163.1116_38.6;163.1487_29.3;175.1108_99.9;176.1155_38.0;177.127_38.0;205.197_46.0;229.1564_44.6;305.2346_26.6;325.2586_153.2;341.2354_619.4;343.2696_139.9;344.269_43.3;355.3214_44.6;383.33_86.6;384.3334_66.6 42 108 1669 1669_CNP0168601 0.8447010878420617 0.6283881784639227 InChI=1S/C27H44O2/c1-18(7-6-16-28)19-10-12-25(5)21-9-8-20-23(2,3)22(29)11-13-26(20)17-27(21,26)15-14-24(19,25)4/h16,18-22,29H,6-15,17H2,1-5H3 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67.0532:[C]([C])[C]([C])[C];69.0689:[C]([C])([C])[C][C];71.0846:[C]([C])([C])[C][C];79.0541:[C]([C])[C]1[C][C]1[C];81.0696:[C][C][C][C]([C])[C];83.0849:[C][C][C][C]([C])[C];85.065:[C]([C][C]=O)[C][C];85.0997:[C][C][C][C]([C])[C];87.0805:[C]([C][C]=O)[C][C];93.0694:[C]1[C][C][C]([C])[C]1[C];95.0489:[C]([C][C]=O)[C][C][C];95.0852:[C]1[C][C][C]([C])[C]1[C];97.0641:[C]([C][C]=O)[C]([C])[C];97.1015:[C]([C])[C]([C])[C][C][C];105.0698:[C]1[C][C]C2([C])[C][C]2[C]1;107.0854:[C]1[C][C]C([C])([C])[C]1[C];109.1001:[C]1[C][C]C([C])([C])[C]1[C];111.0801:[C]([C][C]=O)[C]([C])[C][C];111.1176:[C]1[C][C]C([C])([C])[C]1[C];119.0854:[C]1[C][C]C2([C][C])[C][C]2[C]1;121.1012:[C]1[C][C]([C][C])[C]([C])[C]1[C];123.1159:[C]1[C][C]([C][C])[C]([C])[C]1[C];133.1006:[C]1[C][C]C2([C])[C]C2([C][C])[C]1;135.1168:[C]1[C][C]([C]([C])[C])[C]([C])[C]1[C];137.1328:[C]1[C][C]([C]([C])[C])[C]([C])[C]1[C];147.1157:[C]1[C][C]([C]([C])[C])C2([C])[C][C]2[C]1;149.1313:[C]1[C][C]([C]([C])[C])C([C])([C])[C]1[C];163.1116:[C]([C][C]=O)[C][C]1[C][C][C]([C])[C]1[C];163.1487:[C]1[C][C]([C]([C])[C])C([C])([C][C])[C]1[C];173.131:[C]1[C][C]2C([C])([C])[C][C][C]C32[C][C]3[C]1;175.1108:[C]1[C][C]2[C]([C])[C]([C][C]C32[C][C]3[C]1)[O];176.1155:[C]1[C][C]2[C]([C])[C]([C][C]C32[C][C]3[C]1)[O];177.127:[C]1[C][C]2[C]([C])[C]([C][C]C32[C][C]3[C]1)[O];205.197:[C]1[C][C]2C([C])([C])[C][C][C]C32[C]C3([C][C])[C]1;305.2346:[C]([C][C]=O)[C]([C])[C][C]([C])[C][C][C]1[C]C21[C][C][C](C([C])([C])[C]2)[O];325.2586:[C]([C][C]=O)[C][C]1[C][C]C2([C])[C]3[C][C][C]([C]([C])[C])[C]4[C]C34[C][C]C12[C];341.2354:[C]([C][C]=O)[C][C]1[C][C]C2([C])[C]3[C][C][C]C4([C][C][C][O])[C]C34[C][C]C12[C];343.2696:[C]([C][C]=O)[C][C]1[C][C]C2([C])[C]3[C][C][C]C4([C][C][C][O])[C]C34[C][C]C12[C];344.269:[C]([C][C]=O)[C][C]1[C][C]C2([C])[C]3[C][C][C]C4([C][C][C][O])[C]C34[C][C]C12[C];355.3214:[C]([C])[C]([C])[C]1[C][C]C2([C])[C]3[C][C][C]4C([C])([C])[C][C][C]C54[C]C35[C][C]C12[C];383.33:[C]([C][C]=O)[C]([C])[C]1[C][C]C2([C])[C]3[C][C][C]4C([C])([C])[C][C][C]C54[C]C35[C][C]C12[C];384.3334:[C]([C][C]=O)[C]([C])[C]1[C][C]C2([C])[C]3[C][C][C]4C([C])([C])[C][C][C]C54[C]C35[C][C]C12[C] 400.334130648 CNP0113066 C27H44O2 67.0532:[C5H8-H]+;69.0689:[C5H9]+;71.0846:[C5H9+H]+H+;79.0541:[C6H8-H]+;81.0696:[C6H10-H]+;83.0849:[C6H11]+;85.065:[C5H9O]+;85.0997:[C6H11+H]+H+;87.0805:[C5H9O+H]+H+;93.0694:[C7H11-2H]+;95.0489:[C6H9O-2H]+;95.0852:[C7H11]+;97.0641:[C6H10O-H]+;97.1015:[C7H13]+;105.0698:[C8H10-H]+;107.0854:[C8H13-2H]+;109.1001:[C8H13]+;111.0801:[C7H12O-H]+;111.1176:[C8H13+H]+H+;119.0854:[C9H12-H]+;121.1012:[C9H15-2H]+;123.1159:[C9H15]+;133.1006:[C10H14-H]+;135.1168:[C10H17-2H]+;137.1328:[C10H17]+;147.1157:[C11H16-H]+;149.1313:[C11H19-2H]+;163.1116:[C11H17O-2H]+;163.1487:[C12H21-2H]+;173.131:[C13H18-H]+;175.1108:[C12H17O-2H]+;176.1155:[C12H17O-H]+;177.127:[C12H17O]+;205.197:[C15H22+2H]+H+;305.2346:[C20H32O2]+H+;325.2586:[C23H35O-2H]+;341.2354:[C23H35O2-2H]+;343.2696:[C23H35O2]+;344.269:[C23H35O2]+H+;355.3214:[C26H41+H]+H+;383.33:[C27H42O]+H+;384.3334:[C27H42O+H]+H+ UHFFFAOYSA GUPIXAPMSOUQDQ 410.2747840588914 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67.0532:[C]([C])[C]([C])[C];69.0689:[C]([C])[C]([C])[C];71.0846:[C]([C])[C]([C])[C];79.0541:[C]1[C][C][C][C]1[C];81.0696:[C][C][C][C]([C])[C];83.0849:[C][C][C][C]([C])[C];85.065:[C]([C])([C]([C])[C])[O];85.0997:[C][C][C][C]([C])[C];87.0805:[C]([C])([C]([C])[C])[O];93.0694:[C]1[C][C][C]C1([C])[C];95.0489:[C]1[C][C]2[C]([C]1[C])O2;95.0852:[C]1[C][C][C]C1([C])[C];97.0641:[C]1[C][C]2[C]([C]1[C])O2;97.1015:[C]([C][C]([C])[C])[C][C];107.0494:[C]1[C][C]2[C]([C]1[C][C])O2;107.0854:[C]1[C][C][C]([C])[C]([C])[C]1;109.1001:[C]1[C][C][C]([C])[C]([C])[C]1;111.0801:[C]1[C][C]2[C](C1([C])[C])O2;111.1176:[C]([C])[C]([C])[C]([C])[C][C];121.1012:[C]1[C][C]C([C])([C])[C][C]1[C];123.1159:[C]1[C][C]C([C])([C])[C][C]1[C];135.0789:[C]1[C][C]2C([C])(C1([C])[C][C])O2;135.1168:[C]1[C][C]C([C])([C])[C]([C])[C]1[C];137.1328:[C]1[C][C]C([C])([C])[C]([C])[C]1[C];147.1157:[C]1[C][C][C]2[C][C]([C])[C][C]C12[C];149.1313:[C]1[C][C]C([C])([C])[C]([C][C])[C]1[C];161.0957:[C]1[C][C]2C3([C]([C])[C]([C])[C][C][C]13)O2;163.1116:[C]1[C][C]2C3([C][C]([C])[C][C]C13[C])O2;163.1487:[C]1[C][C][C]2[C]([C])[C]([C])[C][C]C12[C];175.1108:[C]([C])[C]1[C]([C])[C][C][C]2[C][C][C]3C12O3;176.1155:[C]([C])[C]1[C]([C])[C][C][C]2[C][C][C]3C12O3;177.127:[C]1[C][C]2C3([C]([C])[C]([C])[C][C]C13[C])O2;205.197:[C]1[C][C]C([C])([C])[C]2[C][C][C]([C])[C]([C])C12[C];229.1564:[C]1[C][C]C([C])([C])C2([C])[C][C][C]3[C][C][C]4C3([C]12)O4;305.2346:[C]([C][C]1C2([C])[C][C][C](C([C])([C])[C]2[C][C][C]1[C])[O])[C][C]3[C]([C])O3;325.2586:[C]1[C][C]2[C]([C])[C]([C][C]C2([C])C3([C])[C][C]C4([C])[C][C][C]5C4([C]13)O5)[C][C];341.2354:[C]1[C][C]2C([C])([C][C][C][O])[C][C][C]C2([C])C3([C])[C][C][C]4[C][C][C]5C4([C]13)O5;343.2696:[C]1[C][C]2C([C])([C][C][C][O])[C][C][C]C2([C])C3([C])[C][C][C]4[C][C][C]5C4([C]13)O5;344.269:[C]1[C][C]2C([C])([C][C][C][O])[C][C][C]C2([C])C3([C])[C][C][C]4[C][C][C]5C4([C]13)O5;355.3214:[C]1[C][C]2C([C])([C][C])[C]([C][C]C2([C])C3([C])[C][C]C4([C])[C][C][C][C]4[C]13)[C]([C])[C];383.33:[C]1[C][C]2C3([C])[C][C][C]C([C])([C])[C]3[C][C]C2([C])C4([C])[C][C]C5([C])[C][C][C]6C5([C]14)O6;384.3334:[C]1[C][C]2C3([C])[C][C][C]C([C])([C])[C]3[C][C]C2([C])C4([C])[C][C]C5([C])[C][C][C]6C5([C]14)O6 400.334130648 CNP0195329 C27H44O2 67.0532:[C5H8-H]+;69.0689:[C5H8]+H+;71.0846:[C5H8+2H]+H+;79.0541:[C6H8-H]+;81.0696:[C6H10-H]+;83.0849:[C6H10]+H+;85.065:[C5H10O-H]+;85.0997:[C6H10+2H]+H+;87.0805:[C5H10O]+H+;93.0694:[C7H10-H]+;95.0489:[C6H8O-H]+;95.0852:[C7H10]+H+;97.0641:[C6H8O]+H+;97.1015:[C7H12]+H+;107.0494:[C7H9O-2H]+;107.0854:[C8H12-H]+;109.1001:[C8H12]+H+;111.0801:[C7H10O]+H+;111.1176:[C8H14]+H+;121.1012:[C9H14-H]+;123.1159:[C9H14]+H+;135.0789:[C9H13O-2H]+;135.1168:[C10H16-H]+;137.1328:[C10H16]+H+;147.1157:[C11H16-H]+;149.1313:[C11H18-H]+;161.0957:[C11H15O-2H]+;163.1116:[C11H16O-H]+;163.1487:[C12H18]+H+;175.1108:[C12H17O-2H]+;176.1155:[C12H17O-H]+;177.127:[C12H18O-H]+;205.197:[C15H24]+H+;229.1564:[C16H23O-2H]+;305.2346:[C20H32O2]+H+;325.2586:[C23H35O-2H]+;341.2354:[C23H35O2-2H]+;343.2696:[C23H35O2]+;344.269:[C23H35O2]+H+;355.3214:[C26H42]+H+;383.33:[C27H42O]+H+;384.3334:[C27H42O+H]+H+ UHFFFAOYSA SIBWZRVZNDKTBP 408.829055553977 67.0532_61.9;69.0689_48.6;71.0846_38.0;79.0541_38.0;81.0696_219.8;83.0849_119.9;85.065_59.3;85.0997_60.6;87.0805_30.6;93.0694_93.2;95.0489_30.0;95.0852_353.0;97.0641_73.3;97.1015_47.3;107.0494_55.9;107.0854_199.8;109.1001_113.2;111.0801_32.0;111.1176_44.0;121.1012_99.9;123.1159_38.6;135.0789_36.6;135.1168_73.3;137.1328_28.6;147.1157_93.2;149.1313_45.3;161.0957_66.6;163.1116_38.6;163.1487_29.3;175.1108_99.9;176.1155_38.0;177.127_38.0;205.197_46.0;229.1564_44.6;305.2346_26.6;325.2586_153.2;341.2354_619.4;343.2696_139.9;344.269_43.3;355.3214_44.6;383.33_86.6;384.3334_66.6 42 108 1669 1669_CNP0195329 0.8175489462361899 0.6215161257069908 InChI=1S/C27H44O2/c1-18(17-28)6-5-7-19(2)23-10-11-24-22-9-8-20-16-21(29)12-14-26(20,3)25(22)13-15-27(23,24)4/h16,18-19,22-25,28H,5-15,17H2,1-4H3 908.0;708.0;696.0;1244.0;908.0;708.0;796.0;808.0;348.0;1539.0;1244.0;1144.0;1044.0;1392.0;796.0;1539.0;796.0;1244.0;908.0;1392.0;708.0;1492.0;1244.0;1044.0;1244.0;796.0;1044.0;1044.0;1244.0;1539.0;1244.0;1044.0;1539.0;1144.0;796.0;696.0;1044.0;1539.0;796.0;696.0;696.0;1492.0;1044.0;796.0;1291.0;1392.0;796.0;1492.0;1392.0;1492.0;1056.0;360.0;460.0 2 67.0532:[C]([C])[C]([C])[C];69.0689:[C]([C])[C]([C])[C];71.0846:[C][C][C][C][C];79.0541:[C]1[C][C][C]([C])[C]1;81.0696:[C]([C][C])[C]([C])[C];83.0849:[C]([C][C])[C]([C])[C];85.065:[C]([C][C])[C][C][O];85.0997:[C]([C][C])[C]([C])[C];87.0805:[C]([C])[C]([C])[C][O];91.0538:[C]1[C][C][C]=[C][C]1[C];93.0694:[C]1[C][C]C([C])([C])[C]1;95.0489:[C]1[C]C([C]=[C][C]1)=O;95.0852:[C]1[C][C]C([C])([C])[C]1;97.0641:[C]([C][C]=O)[C]([C])[C];97.1015:[C]([C][C][C][C])[C][C];105.0698:[C]1[C][C][C]=C([C])[C]1[C];107.0494:[C]1[C]C([C]=[C][C]1[C])=O;107.0854:[C]1[C][C]([C][C])[C]([C])[C]1;109.1001:[C]([C][C][C][C])[C]([C])[C];111.0801:[C]([C][C]=O)[C]([C])[C][C];111.1176:[C]([C][C][C][C])[C]([C])[C];119.0854:[C]1[C]C(=[C])C([C])([C])[C][C]1;121.1012:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;123.1159:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;133.1006:[C]1[C][C]C2([C])[C][C][C][C][C]12;135.0789:[C][C]C1=[C]C([C][C][C]1[C])=O;135.1168:[C]1[C][C]C2([C])[C][C][C][C][C]12;137.1328:[C]([C])[C]([C])[C]1[C][C][C][C]1[C];145.0637:[C]1[C]C2=[C]C([C][C][C]2[C][C]1)=O;145.1001:[C]1[C]C2=[C][C][C][C]C2([C])[C][C]1;147.1157:[C]1[C][C]C2([C])[C][C][C][C]([C])[C]12;149.1313:[C]1[C][C]C2([C])[C][C][C][C]([C])[C]12;159.115:[C]1[C]C2=[C][C][C][C]C2([C])[C]([C])[C]1;160.0881:[C]1[C]C2=[C]C([C][C][C]2[C]([C])[C]1)=O;161.0957:[C]1[C]C2=[C]C([C][C]C2([C])[C][C]1)=O;163.1116:[C]1[C]C2=[C]C([C][C]C2([C])[C][C]1)=O;163.1487:[C]1[C][C]([C][C])C2([C])[C][C][C][C][C]12;173.131:[C]1[C]C2=[C][C][C][C]C2([C])[C]([C][C])[C]1;175.1108:[C]1[C]C2=[C]C([C][C]C2([C])[C]([C])[C]1)=O;176.1155:[C]1[C]C2=[C]C([C][C]C2([C])[C]([C])[C]1)=O;177.127:[C]1[C]C2=[C]C([C][C]C2([C])[C]([C])[C]1)=O;201.1258:[C]1[C]C([C]=[C]C1([C])[C]2[C][C][C]([C])[C][C]2)=O;205.197:[C]([C])[C]([C])[C]1[C][C][C]2[C]([C])[C][C][C]C12[C];229.1564:[C]1[C]C2=[C]C([C][C]C2([C])[C]3[C][C][C]([C])[C][C]13)=O;253.196:[C]1[C]C2=[C][C][C][C]C2([C])[C]3[C][C]C4([C])[C][C][C][C]4[C]13;305.2346:[C]([C][C][C]([C])[C]1[C][C][C]([C][C][C][C]=[C][C]=O)[C]1[C])[C]([C])[C][O];325.2586:[C][C][C][C][C]1[C][C][C]2[C]3[C][C]C4=[C]C([C][C]C4([C])[C]3[C][C]C12[C])=O;343.2696:[C]([C][C][C]([C])[C]C1([C])[C][C][C]([C][C]1)C2([C])[C][C]C([C]=[C]2)=O)[C]([C])[C][O];344.269:[C]([C][C][C]([C])[C]C1([C])[C][C][C]([C][C]1)C2([C])[C][C]C([C]=[C]2)=O)[C]([C])[C][O];349.3481:[C]([C][C][C]([C])[C]([C])C1([C])[C][C][C]([C]([C][C])[C]1[C])[C]([C])[C][C])[C]([C])[C][O];355.3214:[C]([C][C][C]([C])[C]1[C][C][C]2[C]3[C][C]C(=[C])C([C])([C][C])[C]3[C][C]C12[C])[C]([C])[C];383.33:[C]([C][C][C]([C])[C]1[C][C][C]2[C]3[C][C]C4=[C]C([C][C]C4([C])[C]3[C][C]C12[C])=O)[C]([C])[C];384.3334:[C]([C][C][C]([C])[C]1[C][C][C]2[C]3[C][C]C4=[C]C([C][C]C4([C])[C]3[C][C]C12[C])=O)[C]([C])[C] 400.334130648 CNP0132626 C27H44O2 67.0532:[C5H9-2H]+;69.0689:[C5H9]+;71.0846:[C5H10]+H+;79.0541:[C6H9-2H]+;81.0696:[C6H11-2H]+;83.0849:[C6H11]+;85.065:[C5H10O-H]+;85.0997:[C6H11+H]+H+;87.0805:[C5H11O]+;91.0538:[C7H8-H]+;93.0694:[C7H11-2H]+;95.0489:[C6H5O+H]+H+;95.0852:[C7H11]+;97.0641:[C6H8O]+H+;97.1015:[C7H14-H]+;105.0698:[C8H10-H]+;107.0494:[C7H8O-H]+;107.0854:[C8H13-2H]+;109.1001:[C8H15-2H]+;111.0801:[C7H10O]+H+;111.1176:[C8H15]+;119.0854:[C9H12-H]+;121.1012:[C9H15-2H]+;123.1159:[C9H15]+;133.1006:[C10H15-2H]+;135.0789:[C9H12O-H]+;135.1168:[C10H15]+;137.1328:[C10H17]+;145.0637:[C10H11O-2H]+;145.1001:[C11H14-H]+;147.1157:[C11H17-2H]+;149.1313:[C11H17]+;159.115:[C12H16-H]+;160.0881:[C11H13O-H]+;161.0957:[C11H14O-H]+;163.1116:[C11H14O]+H+;163.1487:[C12H19]+;173.131:[C13H18-H]+;175.1108:[C12H16O-H]+;176.1155:[C12H16O]+;177.127:[C12H16O]+H+;201.1258:[C14H18O-H]+;205.197:[C15H25]+;229.1564:[C16H22O-H]+;253.196:[C19H27-2H]+;305.2346:[C20H32O2]+H+;325.2586:[C23H34O-H]+;343.2696:[C23H36O2-H]+;344.269:[C23H36O2]+;349.3481:[C24H43O+H]+H+;355.3214:[C26H42]+H+;383.33:[C27H42O]+H+;384.3334:[C27H42O+H]+H+ UHFFFAOYSA CXUORUGFOXGJNY 405.7880192572626 67.0532_61.9;69.0689_48.6;71.0846_38.0;79.0541_38.0;81.0696_219.8;83.0849_119.9;85.065_59.3;85.0997_60.6;87.0805_30.6;91.0538_106.6;93.0694_93.2;95.0489_30.0;95.0852_353.0;97.0641_73.3;97.1015_47.3;105.0698_93.2;107.0494_55.9;107.0854_199.8;109.1001_113.2;111.0801_32.0;111.1176_44.0;119.0854_79.9;121.1012_99.9;123.1159_38.6;133.1006_79.9;135.0789_36.6;135.1168_73.3;137.1328_28.6;145.0637_33.3;145.1001_38.0;147.1157_93.2;149.1313_45.3;159.115_56.6;160.0881_38.0;161.0957_66.6;163.1116_38.6;163.1487_29.3;173.131_30.0;175.1108_99.9;176.1155_38.0;177.127_38.0;201.1258_28.0;205.197_46.0;229.1564_44.6;253.196_38.6;305.2346_26.6;325.2586_153.2;343.2696_139.9;344.269_43.3;349.3481_51.3;355.3214_44.6;383.33_86.6;384.3334_66.6 53 108 1669 1669_CNP0132626 0.837980076729373 0.6211217082926106 InChI=1S/C27H44O2/c1-18(7-6-14-25(2,3)29)22-10-11-23-21-9-8-19-17-20(28)12-15-26(19,4)24(21)13-16-27(22,23)5/h17-18,21-24,29H,6-16H2,1-5H3 908.0;708.0;696.0;1244.0;908.0;708.0;796.0;808.0;348.0;1539.0;1244.0;1144.0;1044.0;1392.0;1044.0;1539.0;796.0;1244.0;908.0;1392.0;708.0;1492.0;1244.0;1044.0;1244.0;796.0;1044.0;1044.0;1244.0;1539.0;1244.0;1044.0;1539.0;1144.0;796.0;696.0;1044.0;1539.0;796.0;696.0;696.0;1492.0;1044.0;796.0;1291.0;1392.0;796.0;1492.0;1392.0;1492.0;1056.0;360.0;460.0 2 67.0532:[C]([C])[C]([C])[C];69.0689:[C]([C])[C]([C])[C];71.0846:[C]([C][C])[C][C];79.0541:[C]1[C][C][C]([C])[C]1;81.0696:[C][C][C][C]([C])[C];83.0849:[C][C][C][C]([C])[C];85.065:[C][C][C][C]([C])[O];85.0997:[C][C][C][C]([C])[C];87.0805:[C]([C])C([C])([C])[O];91.0538:[C]1[C][C][C]=[C][C]1[C];93.0694:[C]1[C][C]C([C])([C])[C]1;95.0489:[C]1[C]C([C]=[C][C]1)=O;95.0852:[C]1[C][C]C([C])([C])[C]1;97.0641:[C]([C][C]=O)[C]([C])[C];97.1015:[C]([C])[C]([C])[C][C][C];105.0698:[C]1[C][C][C]=C([C])[C]1[C];107.0494:[C]1[C]C([C]=[C][C]1[C])=O;107.0854:[C]1[C][C]([C][C])[C]([C])[C]1;109.1001:[C]([C][C][C]([C])[C])[C][C];111.0801:[C]([C][C]=O)[C]([C])[C][C];111.1176:[C]([C][C][C]([C])[C])[C][C];119.0854:[C]1[C]C(=[C])C([C])([C])[C][C]1;121.1012:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;123.1159:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;133.1006:[C]1[C][C]C2([C])[C][C][C][C][C]12;135.0789:[C][C]C1=[C]C([C][C][C]1[C])=O;135.1168:[C]1[C][C]C2([C])[C][C][C][C][C]12;137.1328:[C]1[C][C]([C]([C])[C])C([C])([C])[C]1;145.0637:[C]1[C]C2=[C]C([C][C][C]2[C][C]1)=O;145.1001:[C]1[C]C2=[C][C][C][C]C2([C])[C][C]1;147.1157:[C]1[C][C]C2([C])[C][C][C][C]([C])[C]12;149.1313:[C]1[C][C]C2([C])[C][C][C][C]([C])[C]12;159.115:[C]1[C]C2=[C][C][C][C]C2([C])[C]([C])[C]1;160.0881:[C]1[C]C2=[C]C([C][C][C]2[C]([C])[C]1)=O;161.0957:[C]1[C]C2=[C]C([C][C]C2([C])[C][C]1)=O;163.1116:[C]1[C]C2=[C]C([C][C]C2([C])[C][C]1)=O;163.1487:[C]1[C][C]([C][C])C2([C])[C][C][C][C][C]12;173.131:[C]1[C]C2=[C][C][C][C]C2([C])[C]([C][C])[C]1;175.1108:[C]1[C]C2=[C]C([C][C]C2([C])[C]([C])[C]1)=O;176.1155:[C]1[C]C2=[C]C([C][C]C2([C])[C]([C])[C]1)=O;177.127:[C]1[C]C2=[C]C([C][C]C2([C])[C]([C])[C]1)=O;201.1258:[C]1[C]C([C]=[C]C1([C])[C]2[C][C][C]([C])[C][C]2)=O;205.197:[C]([C])[C]1[C]2[C][C][C]([C]([C])[C])C2([C])[C][C][C]1;229.1564:[C]1[C]C2=[C]C([C][C]C2([C])[C]3[C][C][C]([C])[C][C]13)=O;253.196:[C]1[C]C2=[C][C][C][C]C2([C])[C]3[C][C]C4([C])[C][C][C][C]4[C]13;305.2346:[C]([C][C]C([C])([C])[O])[C]([C])[C]1[C][C][C]([C][C][C][C]=[C][C]=O)[C]1[C];325.2586:[C]([C][C])[C][C]1[C][C][C]2[C]3[C][C]C4=[C]C([C][C]C4([C])[C]3[C][C]C12[C])=O;343.2696:[C]([C][C]C([C])([C])[O])[C]([C])[C]C1([C])[C][C][C]([C][C]1)C2([C])[C][C]C([C]=[C]2)=O;344.269:[C]([C][C]C([C])([C])[O])[C]([C])[C]C1([C])[C][C][C]([C][C]1)C2([C])[C][C]C([C]=[C]2)=O;349.3481:[C]([C][C]C([C])([C])[O])[C]([C])[C]([C])C1([C])[C][C][C]([C]([C][C])[C]1[C])[C]([C])[C][C];355.3214:[C]([C][C][C]([C])[C])[C]([C])[C]1[C][C][C]2[C]3[C][C]C(=[C])C([C])([C][C])[C]3[C][C]C12[C];383.33:[C]([C][C][C]([C])[C])[C]([C])[C]1[C][C][C]2[C]3[C][C]C4=[C]C([C][C]C4([C])[C]3[C][C]C12[C])=O;384.3334:[C]([C][C][C]([C])[C])[C]([C])[C]1[C][C][C]2[C]3[C][C]C4=[C]C([C][C]C4([C])[C]3[C][C]C12[C])=O 400.334130648 CNP0143997 C27H44O2 67.0532:[C5H9-2H]+;69.0689:[C5H9]+;71.0846:[C5H10]+H+;79.0541:[C6H9-2H]+;81.0696:[C6H11-2H]+;83.0849:[C6H11]+;85.065:[C5H10O-H]+;85.0997:[C6H11+H]+H+;87.0805:[C5H11O]+;91.0538:[C7H8-H]+;93.0694:[C7H11-2H]+;95.0489:[C6H5O+H]+H+;95.0852:[C7H11]+;97.0641:[C6H8O]+H+;97.1015:[C7H13]+;105.0698:[C8H10-H]+;107.0494:[C7H8O-H]+;107.0854:[C8H13-2H]+;109.1001:[C8H15-2H]+;111.0801:[C7H10O]+H+;111.1176:[C8H15]+;119.0854:[C9H12-H]+;121.1012:[C9H15-2H]+;123.1159:[C9H15]+;133.1006:[C10H15-2H]+;135.0789:[C9H12O-H]+;135.1168:[C10H15]+;137.1328:[C10H17]+;145.0637:[C10H11O-2H]+;145.1001:[C11H14-H]+;147.1157:[C11H17-2H]+;149.1313:[C11H17]+;159.115:[C12H16-H]+;160.0881:[C11H13O-H]+;161.0957:[C11H14O-H]+;163.1116:[C11H14O]+H+;163.1487:[C12H19]+;173.131:[C13H18-H]+;175.1108:[C12H16O-H]+;176.1155:[C12H16O]+;177.127:[C12H16O]+H+;201.1258:[C14H18O-H]+;205.197:[C15H25]+;229.1564:[C16H22O-H]+;253.196:[C19H27-2H]+;305.2346:[C20H32O2]+H+;325.2586:[C23H34O-H]+;343.2696:[C23H36O2-H]+;344.269:[C23H36O2]+;349.3481:[C24H43O+H]+H+;355.3214:[C26H42]+H+;383.33:[C27H42O]+H+;384.3334:[C27H42O+H]+H+ UHFFFAOYSA APRTUYUNMHTWBF 405.530504038072 67.0532_61.9;69.0689_48.6;71.0846_38.0;79.0541_38.0;81.0696_219.8;83.0849_119.9;85.065_59.3;85.0997_60.6;87.0805_30.6;91.0538_106.6;93.0694_93.2;95.0489_30.0;95.0852_353.0;97.0641_73.3;97.1015_47.3;105.0698_93.2;107.0494_55.9;107.0854_199.8;109.1001_113.2;111.0801_32.0;111.1176_44.0;119.0854_79.9;121.1012_99.9;123.1159_38.6;133.1006_79.9;135.0789_36.6;135.1168_73.3;137.1328_28.6;145.0637_33.3;145.1001_38.0;147.1157_93.2;149.1313_45.3;159.115_56.6;160.0881_38.0;161.0957_66.6;163.1116_38.6;163.1487_29.3;173.131_30.0;175.1108_99.9;176.1155_38.0;177.127_38.0;201.1258_28.0;205.197_46.0;229.1564_44.6;253.196_38.6;305.2346_26.6;325.2586_153.2;343.2696_139.9;344.269_43.3;349.3481_51.3;355.3214_44.6;383.33_86.6;384.3334_66.6 53 108 1669 1669_CNP0143997 0.837763487385684 0.605924496999106 InChI=1S/C27H44O2/c1-17-12-14-27(28-16-17)18(2)26(4)23-11-10-22-20(21(23)15-24(26)29-27)9-8-19-7-5-6-13-25(19,22)3/h17-24H,5-16H2,1-4H3 1492.0;808.0;708.0;1244.0;1044.0;696.0;1144.0;808.0;1492.0;708.0;1244.0;1504.0;796.0;808.0;696.0;696.0;1156.0;1244.0;796.0;1256.0;1056.0;696.0;808.0;1244.0;708.0;796.0;696.0;1492.0;796.0;1428.0;1056.0;1244.0;1504.0;1044.0;1144.0;820.0;720.0;1244.0;796.0;1504.0;796.0;1604.0;1504.0 2 67.0532:[C]([C])[C]([C])[C];69.0689:[C][C][C]([C])[C];71.0846:[C][C][C]([C])[C];79.0541:[C]1[C][C][C][C][C]1;81.0696:[C]1[C][C][C][C][C]1;83.0849:[C]1[C][C][C][C][C]1;85.065:[C][C][C]([C])[C][O];85.0997:[C]([C][C][C][C])[C];87.0805:[C][C][C]([C])[C][O];93.0694:[C]1[C][C][C]([C])[C][C]1;95.0489:[C]1[C][C]([C]([C])[C]1)[O];95.0852:[C]1[C][C][C][C]([C])[C]1;97.0641:[C]1[C][C]([C])[C]O[C]1;97.1015:[C]1[C][C][C][C]([C])[C]1;101.0591:[C]1[C][C][C]O[C]1[O];107.0854:[C]1[C][C][C]([C][C])[C][C]1;109.1001:[C]1[C][C][C]([C])[C]([C])[C]1;111.0801:[C]1[C][C][C]O[C]1[C][C];111.1176:[C]1[C][C][C]([C])[C]([C])[C]1;113.0598:[C]1[C][C]([C])[C]O[C]1[O];115.074:[C]1[C][C]([C])[C]O[C]1[O];121.1012:[C]1[C][C]C([C])([C][C])[C][C]1;123.1159:[C]1[C][C][C]([C][C])[C]([C])[C]1;127.0758:[C]1[C][C][C]OC1([C][C])[O];133.1006:[C]1[C][C][C]2[C][C][C][C][C]2[C]1;135.0789:[C]1([C])C2([C])[C][C][C][C]2O[C]1;135.1168:[C]1[C][C][C]2[C][C][C][C][C]2[C]1;137.1328:[C]1[C][C][C]2[C][C][C][C][C]2[C]1;147.1157:[C]1[C][C][C]2[C][C][C][C]([C])[C]2[C]1;149.1313:[C]1[C][C][C]2[C][C][C][C]C2([C])[C]1;163.1116:[C]1[C][C][C]([C])[C]2[C][C]([C]([C])[C]12)[O];163.1487:[C]1[C][C][C]2[C][C][C][C]([C])C2([C])[C]1;176.1155:[C]([C])[C]1[C]2[C][C]([C]([C])[C]2[C][C][C]1)[O];177.127:[C]([C])[C]1[C]2[C][C]([C]([C])[C]2[C][C][C]1)[O];205.197:[C]1[C][C][C]2[C][C][C]3[C][C][C][C][C]3C2([C])[C]1;305.2346:[C]([C])[C]1[C]2[C][C]3C([C])([C]([C])C4([C][C][C]([C])[C]O4)O3)[C]2[C][C][C]1;325.2586:[C]1[C][C][C]2[C][C][C]3[C]4[C][C]5C([C])([C][C]([C][C])O5)[C]4[C][C][C]3C2([C])[C]1;341.2354:[C]1[C][C]([C])[C]([C])[C]2[C][C][C]3[C]([C][C]4C3([C])[C]([C])C5([C][C][C][C]O5)O4)[C]12;343.2696:[C]1[C][C][C]2[C][C][C]3[C]4[C][C]5C([C])([C]([C])[C](O[C])O5)[C]4[C][C][C]3C2([C])[C]1;344.269:[C]1[C][C][C]2[C][C][C]3[C]4[C][C]5C([C])([C]([C])[C](O[C])O5)[C]4[C][C][C]3C2([C])[C]1;355.3214:[C]1[C][C][C]2[C][C][C]3[C]4[C][C]C([C])([C]([C])[C][C][C][C][C])[C]4[C][C][C]3C2([C])[C]1;383.33:[C]1[C][C][C]2[C][C][C]3[C]4[C][C]5C([C])([C]([C])[C]([C][C][C]([C])[C])O5)[C]4[C][C][C]3C2([C])[C]1;384.3334:[C]1[C][C][C]2[C][C][C]3[C]4[C][C]5C([C])([C]([C])[C]([C][C][C]([C])[C])O5)[C]4[C][C][C]3C2([C])[C]1 400.334130648 CNP0076099 C27H44O2 67.0532:[C5H8-H]+;69.0689:[C5H10-H]+;71.0846:[C5H10]+H+;79.0541:[C6H9-2H]+;81.0696:[C6H9]+;83.0849:[C6H9+H]+H+;85.065:[C5H10O-H]+;85.0997:[C6H11+H]+H+;87.0805:[C5H10O]+H+;93.0694:[C7H11-2H]+;95.0489:[C6H8O-H]+;95.0852:[C7H12-H]+;97.0641:[C6H10O-H]+;97.1015:[C7H12]+H+;101.0591:[C5H7O2+H]+H+;107.0854:[C8H13-2H]+;109.1001:[C8H14-H]+;111.0801:[C7H11O]+;111.1176:[C8H14]+H+;113.0598:[C6H10O2-H]+;115.074:[C6H10O2]+H+;121.1012:[C9H14-H]+;123.1159:[C9H16-H]+;127.0758:[C7H11O2]+;133.1006:[C10H15-2H]+;135.0789:[C9H12O-H]+;135.1168:[C10H15]+;137.1328:[C10H15+H]+H+;147.1157:[C11H17-2H]+;149.1313:[C11H18-H]+;163.1116:[C11H16O-H]+;163.1487:[C12H20-H]+;176.1155:[C12H18O-2H]+;177.127:[C12H18O-H]+;205.197:[C15H24]+H+;305.2346:[C20H32O2]+H+;325.2586:[C23H35O-2H]+;341.2354:[C23H35O2-2H]+;343.2696:[C23H36O2-H]+;344.269:[C23H36O2]+;355.3214:[C26H42]+H+;383.33:[C27H44O-H]+;384.3334:[C27H44O]+ UHFFFAOYSA KRAHTSBHXANSDF 395.6082413421357 67.0532_61.9;69.0689_48.6;71.0846_38.0;79.0541_38.0;81.0696_219.8;83.0849_119.9;85.065_59.3;85.0997_60.6;87.0805_30.6;93.0694_93.2;95.0489_30.0;95.0852_353.0;97.0641_73.3;97.1015_47.3;101.0591_53.9;107.0854_199.8;109.1001_113.2;111.0801_32.0;111.1176_44.0;113.0598_226.4;115.074_33.3;121.1012_99.9;123.1159_38.6;127.0758_73.3;133.1006_79.9;135.0789_36.6;135.1168_73.3;137.1328_28.6;147.1157_93.2;149.1313_45.3;163.1116_38.6;163.1487_29.3;176.1155_38.0;177.127_38.0;205.197_46.0;305.2346_26.6;325.2586_153.2;341.2354_619.4;343.2696_139.9;344.269_43.3;355.3214_44.6;383.33_86.6;384.3334_66.6 43 108 1669 1669_CNP0076099 0.8078686359940139 0.6030750610220811 InChI=1S/C27H44O2/c1-17-10-14-27(28-16-17)18(2)24-23(29-27)15-22-20-9-8-19-7-5-6-12-25(19,3)21(20)11-13-26(22,24)4/h17-24H,5-16H2,1-4H3 1492.0;808.0;708.0;1244.0;1044.0;1144.0;1144.0;808.0;1492.0;708.0;1244.0;1504.0;796.0;808.0;696.0;696.0;1156.0;1244.0;796.0;1256.0;1056.0;696.0;808.0;1244.0;708.0;796.0;696.0;1492.0;796.0;1428.0;1056.0;1244.0;1504.0;1044.0;1144.0;820.0;720.0;1244.0;796.0;1504.0;796.0;1604.0;1504.0 2 67.0532:[C]([C])[C]([C])[C];69.0689:[C][C][C]([C])[C];71.0846:[C][C][C]([C])[C];79.0541:[C]1[C][C][C][C][C]1;81.0696:[C]1[C][C][C][C][C]1;83.0849:[C]1[C][C][C][C][C]1;85.065:[C][C][C]([C])[C][O];85.0997:[C]([C][C][C][C])[C];87.0805:[C][C][C]([C])[C][O];93.0694:[C]1[C][C][C]([C])[C][C]1;95.0489:[C]1([C])[C][C]([C])O[C]1;95.0852:[C]1[C][C][C][C]([C])[C]1;97.0641:[C]1[C][C]([C])[C]O[C]1;97.1015:[C]1[C][C][C][C]([C])[C]1;101.0591:[C]1[C][C][C]O[C]1[O];107.0854:[C]1[C][C][C]([C][C])[C][C]1;109.1001:[C]1[C][C][C]([C])[C]([C])[C]1;111.0801:[C]1[C][C][C]O[C]1[C][C];111.1176:[C]1[C][C][C]([C])[C]([C])[C]1;113.0598:[C]1[C][C]([C])[C]O[C]1[O];115.074:[C]1[C][C]([C])[C]O[C]1[O];121.1012:[C]1[C][C]C([C])([C][C])[C][C]1;123.1159:[C]1[C][C][C]([C][C])[C]([C])[C]1;127.0758:[C]1[C][C][C]OC1([C][C])[O];133.1006:[C]1[C][C][C]2[C][C][C][C][C]2[C]1;135.0789:[C]1([C])[C]2[C]([C][C][C]2[C])O[C]1;135.1168:[C]1[C][C][C]2[C][C][C][C][C]2[C]1;137.1328:[C]1[C][C][C]2[C][C][C][C][C]2[C]1;147.1157:[C]1[C][C][C]2[C][C][C][C]([C])[C]2[C]1;149.1313:[C]1[C][C][C]2[C][C][C][C]C2([C])[C]1;163.1116:[C]([C])C1([C])[C][C][C]2[C]1[C]([C])[C]O2;163.1487:[C]1[C][C][C]2[C][C][C][C]([C])C2([C])[C]1;176.1155:[C]1[C][C][C][C]2[C][C]([C]([C][C])C12[C])[O];177.127:[C]1[C][C][C][C]2[C][C]([C]([C][C])C12[C])[O];205.197:[C]1[C][C][C]2[C][C][C]3[C]([C][C][C]([C])[C]3)[C]2[C]1;305.2346:[C]([C])[C]1[C][C][C]C2([C])[C]1[C][C]3[C]2[C]([C])C4([C][C][C]([C])[C]O4)O3;325.2586:[C]1[C][C][C]2[C][C][C]3[C]([C][C]C4([C])[C]3[C][C]5[C]4[C][C]([C][C])O5)C2([C])[C]1;341.2354:[C]1[C][C]([C])[C]([C])[C]2[C][C]C3([C])[C]([C][C]4[C]3[C]([C])C5([C][C][C][C]O5)O4)[C]12;343.2696:[C]1[C][C][C]2[C][C][C]3[C]([C][C]C4([C])[C]3[C][C]5[C]4[C]([C])[C](O[C])O5)C2([C])[C]1;344.269:[C]1[C][C][C]2[C][C][C]3[C]([C][C]C4([C])[C]3[C][C]5[C]4[C]([C])[C](O[C])O5)C2([C])[C]1;355.3214:[C]1[C][C][C]2[C][C][C]3[C]([C][C]C4([C])[C]3[C][C][C]4[C]([C])[C][C][C][C][C])C2([C])[C]1;383.33:[C]1[C][C][C]2[C][C][C]3[C]([C][C]C4([C])[C]3[C][C]5[C]4[C]([C])[C]([C][C][C]([C])[C])O5)C2([C])[C]1;384.3334:[C]1[C][C][C]2[C][C][C]3[C]([C][C]C4([C])[C]3[C][C]5[C]4[C]([C])[C]([C][C][C]([C])[C])O5)C2([C])[C]1 400.334130648 CNP0186197 C27H44O2 67.0532:[C5H8-H]+;69.0689:[C5H10-H]+;71.0846:[C5H10]+H+;79.0541:[C6H9-2H]+;81.0696:[C6H9]+;83.0849:[C6H9+H]+H+;85.065:[C5H10O-H]+;85.0997:[C6H11+H]+H+;87.0805:[C5H10O]+H+;93.0694:[C7H11-2H]+;95.0489:[C6H8O-H]+;95.0852:[C7H12-H]+;97.0641:[C6H10O-H]+;97.1015:[C7H12]+H+;101.0591:[C5H7O2+H]+H+;107.0854:[C8H13-2H]+;109.1001:[C8H14-H]+;111.0801:[C7H11O]+;111.1176:[C8H14]+H+;113.0598:[C6H10O2-H]+;115.074:[C6H10O2]+H+;121.1012:[C9H14-H]+;123.1159:[C9H16-H]+;127.0758:[C7H11O2]+;133.1006:[C10H15-2H]+;135.0789:[C9H12O-H]+;135.1168:[C10H15]+;137.1328:[C10H15+H]+H+;147.1157:[C11H17-2H]+;149.1313:[C11H18-H]+;163.1116:[C11H16O-H]+;163.1487:[C12H20-H]+;176.1155:[C12H18O-2H]+;177.127:[C12H18O-H]+;205.197:[C15H23+H]+H+;305.2346:[C20H32O2]+H+;325.2586:[C23H35O-2H]+;341.2354:[C23H35O2-2H]+;343.2696:[C23H36O2-H]+;344.269:[C23H36O2]+;355.3214:[C26H42]+H+;383.33:[C27H44O-H]+;384.3334:[C27H44O]+ UHFFFAOYSA INLFWQCRAJUDCR 393.7478439472941 67.0532_61.9;69.0689_48.6;71.0846_38.0;79.0541_38.0;81.0696_219.8;83.0849_119.9;85.065_59.3;85.0997_60.6;87.0805_30.6;93.0694_93.2;95.0489_30.0;95.0852_353.0;97.0641_73.3;97.1015_47.3;101.0591_53.9;107.0854_199.8;109.1001_113.2;111.0801_32.0;111.1176_44.0;113.0598_226.4;115.074_33.3;121.1012_99.9;123.1159_38.6;127.0758_73.3;133.1006_79.9;135.0789_36.6;135.1168_73.3;137.1328_28.6;147.1157_93.2;149.1313_45.3;163.1116_38.6;163.1487_29.3;176.1155_38.0;177.127_38.0;205.197_46.0;305.2346_26.6;325.2586_153.2;341.2354_619.4;343.2696_139.9;344.269_43.3;355.3214_44.6;383.33_86.6;384.3334_66.6 43 108 1669 1669_CNP0186197 0.8063039042006167 0.5923437825301392 InChI=1S/C27H44O2/c1-17(2)25(29)11-6-18(3)22-9-10-23-21-8-7-19-16-20(28)12-14-26(19,4)24(21)13-15-27(22,23)5/h17-19,21-24H,6-16H2,1-5H3 1244.0;1044.0;1144.0;1244.0;1044.0;1044.0;1044.0;348.0;1144.0;448.0;1244.0;1244.0;1044.0;1044.0;1044.0;1044.0;1392.0;1244.0;1244.0;1044.0;696.0;1091.0;796.0;696.0;796.0;1244.0;1044.0;1539.0;1244.0;1492.0;1044.0;1044.0;843.0;743.0;1244.0;1044.0;1244.0;796.0;1044.0;1244.0;1144.0;796.0 2 67.0532:[C][C][C][C][C];69.0689:[C][C][C][C][C];71.0846:[C][C][C][C][C];79.0541:[C]1[C][C][C]([C])[C]1;81.0696:[C]1[C][C][C]([C])[C]1;83.0849:[C][C][C][C]([C])[C];85.065:[C]([C])([C])C([C])=O;85.0997:[C][C][C][C]([C])[C];87.0805:[C]([C])([C])C([C])=O;93.0694:[C]1[C][C]C([C])([C])[C]1;95.0489:[C]1[C]C([C][C][C]1)=O;95.0852:[C]1[C][C]C([C])([C])[C]1;97.0641:[C]([C][C]([C])[C])[C]=O;97.1015:[C][C][C][C]([C])[C][C];107.0494:[C]1[C]C([C][C]([C])[C]1)=O;107.0854:[C]1[C][C]([C][C])[C]([C])[C]1;109.1001:[C]1[C][C]([C][C])[C]([C])[C]1;111.0801:[C]1[C]C([C][C][C]1[C])=O;111.1176:[C]([C][C][C])[C][C]([C])[C];121.1012:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;123.1159:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;133.1006:[C]1[C][C]C2([C])[C][C][C][C][C]12;135.0789:[C]1[C]C([C][C]C1([C])[C][C])=O;135.1168:[C]1[C][C]C2([C])[C][C][C][C][C]12;137.1328:[C]1[C][C]([C]([C])[C])C([C])([C])[C]1;147.1157:[C]1[C][C]C2([C])[C][C][C][C]([C])[C]12;149.1313:[C]1[C][C]C2([C])[C][C][C][C]([C])[C]12;161.0957:[C]1[C][C]2[C]C([C][C][C]2[C]([C])[C]1)=O;163.1116:[C]1[C][C]2[C]C([C][C]C2([C])[C][C]1)=O;163.1487:[C]1[C][C]([C][C])C2([C])[C][C][C][C][C]12;175.1108:[C]1[C][C]2[C]C([C][C][C]2[C]([C][C])[C]1)=O;176.1155:[C]1[C][C]2[C]C([C][C][C]2[C]([C][C])[C]1)=O;177.127:[C]1[C][C]2[C]C([C][C]C2([C])[C]([C])[C]1)=O;205.197:[C]([C])[C]1[C]2[C][C][C]([C]([C])[C])C2([C])[C][C][C]1;229.1564:[C]1[C][C]2[C]C([C][C][C]2[C]3[C][C][C]([C])[C]([C])[C]13)=O;305.2346:[C]([C][C][C][C]=O)[C][C]1[C][C][C]([C]([C])[C][C]C([C]([C])[C])=O)[C]1[C];341.2354:[C]1[C][C]2[C]C([C][C]C2([C])[C]3[C][C]C4([C])[C]([C][C][C]4[C]13)[C][C][C][C]=O)=O;343.2696:[C]1[C][C]2[C]C([C][C]C2([C])[C]3[C][C]C4([C])[C]([C][C][C]4[C]13)[C][C][C][C]=O)=O;344.269:[C]1[C][C]2[C]C([C][C]C2([C])[C]3[C][C]C4([C])[C]([C][C][C]4[C]13)[C][C][C][C]=O)=O;355.3214:[C]1[C][C]([C])C([C])([C][C])[C]2[C][C]C3([C])[C]([C][C][C]3[C]12)[C]([C])[C][C][C][C]([C])[C];383.33:[C]1[C][C]2[C][C][C][C]C2([C])[C]3[C][C]C4([C])[C]([C][C][C]4[C]13)[C]([C])[C][C]C([C]([C])[C])=O;384.3334:[C]1[C][C]2[C][C][C][C]C2([C])[C]3[C][C]C4([C])[C]([C][C][C]4[C]13)[C]([C])[C][C]C([C]([C])[C])=O 400.334130648 CNP0327805 C27H44O2 67.0532:[C5H9-2H]+;69.0689:[C5H9]+;71.0846:[C5H9+H]+H+;79.0541:[C6H9-2H]+;81.0696:[C6H9]+;83.0849:[C6H11]+;85.065:[C5H9O]+;85.0997:[C6H11+H]+H+;87.0805:[C5H9O+H]+H+;93.0694:[C7H11-2H]+;95.0489:[C6H7O]+;95.0852:[C7H11]+;97.0641:[C6H9O]+;97.1015:[C7H13]+;107.0494:[C7H9O-2H]+;107.0854:[C8H13-2H]+;109.1001:[C8H13]+;111.0801:[C7H10O]+H+;111.1176:[C8H15]+;121.1012:[C9H15-2H]+;123.1159:[C9H15]+;133.1006:[C10H15-2H]+;135.0789:[C9H12O-H]+;135.1168:[C10H15]+;137.1328:[C10H17]+;147.1157:[C11H17-2H]+;149.1313:[C11H17]+;161.0957:[C11H15O-2H]+;163.1116:[C11H16O-H]+;163.1487:[C12H19]+;175.1108:[C12H17O-2H]+;176.1155:[C12H17O-H]+;177.127:[C12H18O-H]+;205.197:[C15H25]+;229.1564:[C16H23O-2H]+;305.2346:[C20H32O2]+H+;341.2354:[C23H34O2-H]+;343.2696:[C23H34O2]+H+;344.269:[C23H34O2+H]+H+;355.3214:[C26H44-H]+;383.33:[C27H44O-H]+;384.3334:[C27H44O]+ UHFFFAOYSA DMESHFYQZLXLBT 386.7413897891021 67.0532_61.9;69.0689_48.6;71.0846_38.0;79.0541_38.0;81.0696_219.8;83.0849_119.9;85.065_59.3;85.0997_60.6;87.0805_30.6;93.0694_93.2;95.0489_30.0;95.0852_353.0;97.0641_73.3;97.1015_47.3;107.0494_55.9;107.0854_199.8;109.1001_113.2;111.0801_32.0;111.1176_44.0;121.1012_99.9;123.1159_38.6;133.1006_79.9;135.0789_36.6;135.1168_73.3;137.1328_28.6;147.1157_93.2;149.1313_45.3;161.0957_66.6;163.1116_38.6;163.1487_29.3;175.1108_99.9;176.1155_38.0;177.127_38.0;205.197_46.0;229.1564_44.6;305.2346_26.6;341.2354_619.4;343.2696_139.9;344.269_43.3;355.3214_44.6;383.33_86.6;384.3334_66.6 42 108 1669 1669_CNP0327805 0.741318586533749 0.5826314073400292 InChI=1S/C27H44O2/c1-18(2)11-10-16-27(9)23(15-13-20(5)6)17-22(14-12-19(3)4)26(29)24(27)25(28)21(7)8/h11-13,21-24H,10,14-17H2,1-9H3 796.0;348.0;448.0;1244.0;796.0;348.0;796.0;696.0;448.0;1244.0;1244.0;1044.0;796.0;1144.0;696.0;696.0;1244.0;1244.0;796.0;696.0;696.0;696.0;796.0;696.0;448.0;1244.0;1044.0;1539.0;1144.0;1244.0;1244.0;1044.0;843.0;743.0;1244.0;1408.0;1044.0;1639.0;1244.0 2 67.0532:[C]([C][C])=[C][C];69.0689:[C]([C])=C([C])[C];71.0846:[C]([C])=C([C])[C];79.0541:[C]([C]=[C][C])[C][C];81.0696:[C]([C]=C([C])[C])[C];83.0849:[C]([C][C])=C([C])[C];85.065:[C]([C])([C])C([C])=O;85.0997:[C]([C][C])=C([C])[C];93.0694:[C]([C][C][C][C])=[C][C];95.0193:[C]([C])C([C][C]=O)=O;95.0489:[C]([C]=[C][C])[C][C]=O;95.0852:[C]([C]=C([C])[C])[C][C];97.0641:[C]([C]=[C][C])[C][C]=O;97.1015:[C]([C]=C([C])[C])[C][C];107.0494:[C]([C]=[C][C])[C]([C])[C]=O;107.0854:[C]([C]=C([C])[C])[C][C][C];109.1001:[C]([C][C][C][C])=C([C])[C];111.0801:[C]([C]=C([C])[C])[C][C]=O;111.1176:[C]([C][C][C][C])=C([C])[C];113.0598:[C]([C])([C])C([C][C]=O)=O;121.1012:[C]([C]=C([C])[C])[C][C][C][C];123.1159:[C]([C]=C([C])[C])[C][C][C][C];127.0758:[C]([C])([C])C([C]C([C])=O)=O;135.0789:[C]([C]=C([C])[C])[C][C][C][C]=O;135.1168:[C]([C]=C([C])[C])[C][C]([C])[C][C];137.1328:[C]([C]=C([C])[C])[C][C]([C])[C][C];149.1313:[C]([C]=C([C])[C])[C]([C])[C]([C])[C][C];163.1116:[C]([C])[C]([C][C][C][C]=C([C])[C])[C]=O;163.1487:[C]([C]=[C][C])[C][C][C][C][C]=C([C])[C];176.1155:[C]([C]=C([C])[C])[C]C([C][C][C]([C])[C])=O;177.127:[C]([C][C][C]([C])[C]C([C]([C])[C])=O)=[C][C];205.197:[C]([C][C][C]([C])[C]([C][C]=C([C])[C])[C])=C([C])[C];305.2346:[C]([C][C][C]([C])[C](C([C]([C])[C])=O)C([C][C][C]=C([C])[C])=O)=C([C])[C];341.2354:[C]([C][C]C1([C])[C]([C][C]=C([C])[C])[C][C]([C][C]=C([C])[C])C([C]1[C]=O)=O)=[C][C];343.2696:[C]([C][C]C1([C])[C]([C][C]=C([C])[C])[C][C]([C][C]=C([C])[C])C([C]1[C]=O)=O)=[C][C];344.269:[C]([C]=C([C])[C])[C]1[C][C]([C][C]=C([C])[C])C([C])([C][C])[C](C([C]([C])[C])=O)C1=O;355.3214:[C]([C][C]C([C])([C]([C][C]=C([C])[C])[C][C][C][C]=C([C])[C])[C][C][C]([C])[C])=C([C])[C];383.33:[C]([C][C]C1([C])[C]([C][C]=C([C])[C])[C][C]([C][C]=C([C])[C])C([C]1[C][C]([C])[C])=O)=C([C])[C];384.3334:[C]([C][C]C1([C])[C]([C][C]=C([C])[C])[C][C]([C][C]=C([C])[C])C([C]1[C][C]([C])[C])=O)=C([C])[C] 400.334130648 CNP0239604 C27H44O2 67.0532:[C5H8-H]+;69.0689:[C5H9]+;71.0846:[C5H9+H]+H+;79.0541:[C6H9-2H]+;81.0696:[C6H10-H]+;83.0849:[C6H11]+;85.065:[C5H8O]+H+;85.0997:[C6H11+H]+H+;93.0694:[C7H11-2H]+;95.0193:[C5H5O2-2H]+;95.0489:[C6H7O]+;95.0852:[C7H12-H]+;97.0641:[C6H7O+H]+H+;97.1015:[C7H12]+H+;107.0494:[C7H9O-2H]+;107.0854:[C8H13-2H]+;109.1001:[C8H14-H]+;111.0801:[C7H10O]+H+;111.1176:[C8H14]+H+;113.0598:[C6H8O2]+H+;121.1012:[C9H15-2H]+;123.1159:[C9H15]+;127.0758:[C7H9O2+H]+H+;135.0789:[C9H13O-2H]+;135.1168:[C10H17-2H]+;137.1328:[C10H17]+;149.1313:[C11H19-2H]+;163.1116:[C11H16O-H]+;163.1487:[C12H19]+;176.1155:[C12H18O-2H]+;177.127:[C12H19O-2H]+;205.197:[C15H26-H]+;305.2346:[C20H32O2]+H+;341.2354:[C23H34O2-H]+;343.2696:[C23H34O2]+H+;344.269:[C23H37O2-H]+;355.3214:[C26H44-H]+;383.33:[C27H44O-H]+;384.3334:[C27H44O]+ UHFFFAOYSA AXAAMKAGJNUYDB 380.4001778274736 67.0532_61.9;69.0689_48.6;71.0846_38.0;79.0541_38.0;81.0696_219.8;83.0849_119.9;85.065_59.3;85.0997_60.6;93.0694_93.2;95.0193_51.3;95.0489_30.0;95.0852_353.0;97.0641_73.3;97.1015_47.3;107.0494_55.9;107.0854_199.8;109.1001_113.2;111.0801_32.0;111.1176_44.0;113.0598_226.4;121.1012_99.9;123.1159_38.6;127.0758_73.3;135.0789_36.6;135.1168_73.3;137.1328_28.6;149.1313_45.3;163.1116_38.6;163.1487_29.3;176.1155_38.0;177.127_38.0;205.197_46.0;305.2346_26.6;341.2354_619.4;343.2696_139.9;344.269_43.3;355.3214_44.6;383.33_86.6;384.3334_66.6 39 108 1669 1669_CNP0239604 0.7560049542680929 0.5719043617627205 InChI=1S/C27H44O2/c1-18(17-28)6-5-7-19(2)23-10-11-24-22-9-8-20-16-21(29)12-14-26(20,3)25(22)13-15-27(23,24)4/h8,17-19,21-25,29H,5-7,9-16H2,1-4H3 1244.0;796.0;696.0;1244.0;1044.0;1044.0;348.0;1144.0;448.0;1520.0;1244.0;1408.0;1044.0;1308.0;796.0;1156.0;1244.0;1056.0;1044.0;796.0;1044.0;1156.0;1056.0;1044.0;1244.0;1856.0;1044.0;1044.0;1156.0;1056.0;1044.0;1156.0;1244.0;796.0;1044.0;1156.0;1244.0;1144.0;796.0;1244.0;1044.0;1244.0;908.0;1392.0;1244.0;1492.0;1392.0;808.0;360.0;460.0 2 67.0532:[C]([C])[C]([C])[C];69.0689:[C][C][C][C][C];71.0846:[C][C][C][C][C];79.0541:[C]1[C][C][C]([C])[C]1;81.0696:[C]1[C][C][C]([C])[C]1;83.0849:[C]([C])[C]([C])[C][C];85.065:[C]([C])[C]([C])[C]=O;85.0997:[C]([C])[C]([C])[C][C];87.0805:[C]([C])[C]([C])[C]=O;91.0538:[C]1[C][C][C][C][C]1[C];93.0694:[C]1[C][C]C([C])([C])[C]1;95.0489:[C]1[C][C]([C][C][C]1)[O];95.0852:[C]1[C][C]C([C])([C])[C]1;97.0641:[C]1[C][C]([C][C][C]1)[O];97.1015:[C]([C][C][C][C])[C][C];105.0698:[C]1[C][C][C]C(=[C])[C]1[C];107.0494:[C]1[C][C]([C]C(=[C])[C]1)[O];107.0854:[C]1[C][C][C]C(=[C])[C]1[C];109.1001:[C]1[C][C]([C][C])[C]([C])[C]1;111.0801:[C]([C][C][C][C])[C][C]=O;111.1176:[C][C][C][C]([C])[C][C][C];119.0854:[C][C]=C1[C][C][C][C][C]1[C];121.1012:[C][C]=C1[C][C][C][C][C]1[C];123.1159:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;133.1006:[C]1[C][C]C2([C])[C][C][C][C][C]12;135.0789:[C]1[C][C]([C][C]C1([C])[C][C])[O];135.1168:[C]1[C][C]C2([C])[C][C][C][C][C]12;137.1328:[C]([C])[C]([C])[C]1[C][C][C][C]1[C];145.1001:[C]1[C]=C2[C][C][C][C]C2([C])[C][C]1;147.1157:[C]1[C]=C2[C][C][C][C]C2([C])[C][C]1;149.1313:[C]1[C][C]C2([C])[C][C][C][C]([C])[C]12;159.115:[C]1[C]=C2[C][C][C][C]C2([C])[C]([C])[C]1;161.0957:[C]1[C]=C2[C][C]([C][C][C]2[C]([C])[C]1)[O];163.1116:[C]1[C]=C2[C][C]([C][C]C2([C])[C][C]1)[O];163.1487:[C]1[C][C]([C][C])C2([C])[C][C][C][C][C]12;173.131:[C]1[C]=C2[C][C][C][C]C2([C])[C]([C][C])[C]1;175.1108:[C]1[C]=C2[C][C]([C][C][C]2[C]([C][C])[C]1)[O];176.1155:[C]1[C]=C2[C][C]([C][C][C]2[C]([C][C])[C]1)[O];177.127:[C]1[C]=C2[C][C]([C][C]C2([C])[C]([C])[C]1)[O];199.1466:[C]1[C]=[C][C]([C])[C]2[C][C]C3([C])[C][C][C][C]3[C]12;205.197:[C]([C])[C]([C])[C]1[C][C][C]2[C]([C])[C][C][C]C12[C];229.1564:[C]1[C]=C2[C][C]([C][C][C]2[C]3[C][C][C]([C])[C]([C])[C]13)[O];253.196:[C]1[C]=C2[C][C][C][C]C2([C])[C]3[C][C]C4([C])[C][C][C][C]4[C]13;305.2346:[C]([C][C][C]([C])[C]1[C][C][C]([C][C][C]=[C][C][C][O])[C]1[C])[C]([C])[C]=O;325.2586:[C]([C][C][C]([C])[C]1[C][C][C]2[C]3[C][C]=C([C])[C]([C])[C]3[C][C]C12[C])[C][C]=O;343.2696:[C]([C][C][C]([C])[C][C]([C])[C][C]1[C][C]=C2[C][C]([C][C]C2([C])[C]1)[O])[C]([C])[C]=O;344.269:[C]([C][C][C]([C])[C][C]([C])[C][C]1[C][C]=C2[C][C]([C][C]C2([C])[C]1)[O])[C]([C])[C]=O;355.3214:[C]([C][C][C]([C])[C]1[C][C][C]2[C]3[C][C]=C4[C][C][C][C]C4([C])[C]3[C][C]C12[C])[C][C];383.33:[C]([C][C][C]([C])[C]1[C][C][C]2[C]3[C][C]=C4[C][C][C][C]C4([C])[C]3[C][C]C12[C])[C]([C])[C]=O;384.3334:[C]([C][C][C]([C])[C]1[C][C][C]2[C]3[C][C]=C4[C][C][C][C]C4([C])[C]3[C][C]C12[C])[C]([C])[C]=O 400.334130648 CNP0082483 C27H44O2 67.0532:[C5H9-2H]+;69.0689:[C5H10-H]+;71.0846:[C5H10]+H+;79.0541:[C6H9-2H]+;81.0696:[C6H9]+;83.0849:[C6H11]+;85.065:[C5H9O]+;85.0997:[C6H11+H]+H+;87.0805:[C5H9O+H]+H+;91.0538:[C7H9-2H]+;93.0694:[C7H11-2H]+;95.0489:[C6H8O-H]+;95.0852:[C7H11]+;97.0641:[C6H8O]+H+;97.1015:[C7H14-H]+;105.0698:[C8H10-H]+;107.0494:[C7H9O-2H]+;107.0854:[C8H10]+H+;109.1001:[C8H13]+;111.0801:[C7H12O-H]+;111.1176:[C8H15]+;119.0854:[C9H12-H]+;121.1012:[C9H12]+H+;123.1159:[C9H15]+;133.1006:[C10H15-2H]+;135.0789:[C9H13O-2H]+;135.1168:[C10H15]+;137.1328:[C10H17]+;145.1001:[C11H14-H]+;147.1157:[C11H14]+H+;149.1313:[C11H17]+;159.115:[C12H16-H]+;161.0957:[C11H15O-2H]+;163.1116:[C11H16O-H]+;163.1487:[C12H19]+;173.131:[C13H18-H]+;175.1108:[C12H17O-2H]+;176.1155:[C12H17O-H]+;177.127:[C12H18O-H]+;199.1466:[C15H21-2H]+;205.197:[C15H25]+;229.1564:[C16H23O-2H]+;253.196:[C19H27-2H]+;305.2346:[C20H32O2]+H+;325.2586:[C23H35O-2H]+;343.2696:[C23H36O2-H]+;344.269:[C23H36O2]+;355.3214:[C26H41+H]+H+;383.33:[C27H42O]+H+;384.3334:[C27H42O+H]+H+ UHFFFAOYSA JUGXQEJPWDYOJV 373.3964873402044 67.0532_61.9;69.0689_48.6;71.0846_38.0;79.0541_38.0;81.0696_219.8;83.0849_119.9;85.065_59.3;85.0997_60.6;87.0805_30.6;91.0538_106.6;93.0694_93.2;95.0489_30.0;95.0852_353.0;97.0641_73.3;97.1015_47.3;105.0698_93.2;107.0494_55.9;107.0854_199.8;109.1001_113.2;111.0801_32.0;111.1176_44.0;119.0854_79.9;121.1012_99.9;123.1159_38.6;133.1006_79.9;135.0789_36.6;135.1168_73.3;137.1328_28.6;145.1001_38.0;147.1157_93.2;149.1313_45.3;159.115_56.6;161.0957_66.6;163.1116_38.6;163.1487_29.3;173.131_30.0;175.1108_99.9;176.1155_38.0;177.127_38.0;199.1466_41.3;205.197_46.0;229.1564_44.6;253.196_38.6;305.2346_26.6;325.2586_153.2;343.2696_139.9;344.269_43.3;355.3214_44.6;383.33_86.6;384.3334_66.6 50 108 1669 1669_CNP0082483 0.8570075535972355 0.5671546711358493 InChI=1S/C27H44O2/c1-17(2)25(29)11-6-18(3)22-9-10-23-21-8-7-19-16-20(28)12-14-26(19,4)24(21)13-15-27(22,23)5/h7,18,20-25,28-29H,1,6,8-16H2,2-5H3 708.0;808.0;1144.0;908.0;708.0;808.0;348.0;1144.0;448.0;1520.0;1244.0;1408.0;1044.0;1244.0;1044.0;1156.0;1244.0;908.0;708.0;796.0;808.0;1156.0;1056.0;1044.0;1244.0;1856.0;1044.0;1044.0;1156.0;1056.0;1044.0;1156.0;1244.0;796.0;1044.0;1156.0;1244.0;1144.0;796.0;1244.0;1044.0;1244.0;908.0;1392.0;1244.0;796.0;696.0;360.0;460.0 2 67.0532:C(=[C])([C])[C][C];69.0689:C(=[C])([C])[C][C];71.0846:[C][C][C][C][C];79.0541:[C]([C])[C]C(=[C])[C];81.0696:[C]([C])[C]C(=[C])[C];83.0849:[C]([C])[C]C(=[C])[C];85.065:C(=[C])([C])[C]([C])[O];85.0997:[C][C][C][C]([C])[C];87.0805:C(=[C])([C])[C]([C])[O];91.0538:[C]1[C][C][C][C][C]1[C];93.0694:[C]1[C][C]C([C])([C])[C]1;95.0489:[C]1[C][C]([C][C][C]1)[O];95.0852:[C]1[C][C]C([C])([C])[C]1;97.0641:[C]([C][C]([C])[C])[C][O];97.1015:[C][C][C][C]([C])[C][C];105.0698:[C]1[C][C][C]C(=[C])[C]1[C];107.0494:[C]1[C][C]([C]C(=[C])[C]1)[O];107.0854:[C]([C][C][C])[C]C(=[C])[C];109.1001:[C]([C][C][C])[C]C(=[C])[C];111.0801:[C]([C][C][C])[C]([C]=[C])[O];111.1176:[C]([C][C][C])[C]C(=[C])[C];119.0854:[C][C]=C1[C][C][C][C][C]1[C];121.1012:[C][C]=C1[C][C][C][C][C]1[C];123.1159:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;133.1006:[C]1[C][C]C2([C])[C][C][C][C][C]12;135.0789:[C]1[C][C]([C][C]C1([C])[C][C])[O];135.1168:[C]1[C][C]C2([C])[C][C][C][C][C]12;137.1328:[C]1[C][C]([C]([C])[C])C([C])([C])[C]1;145.1001:[C]1[C]=C2[C][C][C][C]C2([C])[C][C]1;147.1157:[C]1[C]=C2[C][C][C][C]C2([C])[C][C]1;149.1313:[C]1[C][C]C2([C])[C][C][C][C]([C])[C]12;159.115:[C]1[C]=C2[C][C][C][C]C2([C])[C]([C])[C]1;161.0957:[C]1[C]=C2[C][C]([C][C][C]2[C]([C])[C]1)[O];163.1116:[C]1[C]=C2[C][C]([C][C]C2([C])[C][C]1)[O];163.1487:[C]1[C][C]([C][C])C2([C])[C][C][C][C][C]12;173.131:[C]1[C]=C2[C][C][C][C]C2([C])[C]([C][C])[C]1;175.1108:[C]1[C]=C2[C][C]([C][C][C]2[C]([C][C])[C]1)[O];176.1155:[C]1[C]=C2[C][C]([C][C][C]2[C]([C][C])[C]1)[O];177.127:[C]1[C]=C2[C][C]([C][C]C2([C])[C]([C])[C]1)[O];199.1466:[C]1[C]=[C][C]([C])[C]2[C][C]C3([C])[C][C][C][C]3[C]12;205.197:[C]1[C][C]([C]([C])[C][C])C2([C])[C][C][C][C]([C])[C]12;229.1564:[C]1[C]=C2[C][C]([C][C][C]2[C]3[C][C][C]([C])[C]([C])[C]13)[O];253.196:[C]1[C]=C2[C][C][C][C]C2([C])[C]3[C][C]C4([C])[C][C][C][C]4[C]13;305.2346:[C]([C]=[C][C][C][O])[C][C]1[C][C][C]([C]([C])[C][C][C](C(=[C])[C])[O])[C]1[C];325.2586:[C]1[C]=C([C])[C]([C])[C]2[C][C]C3([C])[C]([C][C][C]3[C]12)[C]([C])[C][C][C]([C]=[C])[O];343.2696:[C]1[C]=C2[C][C]([C][C]C2([C])[C]3[C][C]C4([C])[C]([C][C][C]4[C]13)[C][C][C][C][O])[O];344.269:[C]1[C]=C2[C][C]([C][C]C2([C])[C]3[C][C]C4([C])[C]([C][C][C]4[C]13)[C][C][C][C][O])[O];383.33:[C]1[C]=C2[C][C][C][C]C2([C])[C]3[C][C]C4([C])[C]([C][C][C]4[C]13)[C]([C])[C][C][C](C(=[C])[C])[O];384.3334:[C]1[C]=C2[C][C][C][C]C2([C])[C]3[C][C]C4([C])[C]([C][C][C]4[C]13)[C]([C])[C][C][C](C(=[C])[C])[O] 400.334130648 CNP0232337 C27H44O2 67.0532:[C5H7]+;69.0689:[C5H7+H]+H+;71.0846:[C5H9+H]+H+;79.0541:[C6H9-2H]+;81.0696:[C6H9]+;83.0849:[C6H9+H]+H+;85.065:[C5H9O]+;85.0997:[C6H11+H]+H+;87.0805:[C5H9O+H]+H+;91.0538:[C7H9-2H]+;93.0694:[C7H11-2H]+;95.0489:[C6H8O-H]+;95.0852:[C7H11]+;97.0641:[C6H11O-2H]+;97.1015:[C7H13]+;105.0698:[C8H10-H]+;107.0494:[C7H9O-2H]+;107.0854:[C8H13-2H]+;109.1001:[C8H13]+;111.0801:[C7H12O-H]+;111.1176:[C8H13+H]+H+;119.0854:[C9H12-H]+;121.1012:[C9H12]+H+;123.1159:[C9H15]+;133.1006:[C10H15-2H]+;135.0789:[C9H13O-2H]+;135.1168:[C10H15]+;137.1328:[C10H17]+;145.1001:[C11H14-H]+;147.1157:[C11H14]+H+;149.1313:[C11H17]+;159.115:[C12H16-H]+;161.0957:[C11H15O-2H]+;163.1116:[C11H16O-H]+;163.1487:[C12H19]+;173.131:[C13H18-H]+;175.1108:[C12H17O-2H]+;176.1155:[C12H17O-H]+;177.127:[C12H18O-H]+;199.1466:[C15H21-2H]+;205.197:[C15H25]+;229.1564:[C16H23O-2H]+;253.196:[C19H27-2H]+;305.2346:[C20H32O2]+H+;325.2586:[C23H35O-2H]+;343.2696:[C23H36O2-H]+;344.269:[C23H36O2]+;383.33:[C27H42O]+H+;384.3334:[C27H42O+H]+H+ UHFFFAOYSA ZMXYZGGHZJZSCJ 370.2954132540406 67.0532_61.9;69.0689_48.6;71.0846_38.0;79.0541_38.0;81.0696_219.8;83.0849_119.9;85.065_59.3;85.0997_60.6;87.0805_30.6;91.0538_106.6;93.0694_93.2;95.0489_30.0;95.0852_353.0;97.0641_73.3;97.1015_47.3;105.0698_93.2;107.0494_55.9;107.0854_199.8;109.1001_113.2;111.0801_32.0;111.1176_44.0;119.0854_79.9;121.1012_99.9;123.1159_38.6;133.1006_79.9;135.0789_36.6;135.1168_73.3;137.1328_28.6;145.1001_38.0;147.1157_93.2;149.1313_45.3;159.115_56.6;161.0957_66.6;163.1116_38.6;163.1487_29.3;173.131_30.0;175.1108_99.9;176.1155_38.0;177.127_38.0;199.1466_41.3;205.197_46.0;229.1564_44.6;253.196_38.6;305.2346_26.6;325.2586_153.2;343.2696_139.9;344.269_43.3;383.33_86.6;384.3334_66.6 49 108 1669 1669_CNP0232337 0.8295172283331209 0.5529034346468898 InChI=1S/C27H44O2/c1-18(7-6-14-25(2,3)29)22-10-11-23-21-9-8-19-17-20(28)12-15-26(19,4)24(21)13-16-27(22,23)5/h6,8,14,18,20-24,28-29H,7,9-13,15-17H2,1-5H3 708.0;696.0;896.0;908.0;708.0;808.0;348.0;1144.0;448.0;1520.0;1244.0;1408.0;1044.0;1308.0;1144.0;1156.0;1244.0;908.0;708.0;796.0;808.0;1156.0;1056.0;1044.0;1244.0;1856.0;1044.0;1044.0;1156.0;1056.0;1044.0;1156.0;1244.0;796.0;1044.0;1156.0;1244.0;1144.0;796.0;1244.0;1056.0;1244.0;908.0;1392.0;796.0;1492.0;1392.0;360.0;460.0 2 67.0532:[C](=[C])[C]([C])[C];69.0689:[C]([C]=[C])[C][C];71.0846:[C]([C]=[C])[C][C];79.0541:[C][C]=[C][C]([C])[C];81.0696:[C][C]=[C][C]([C])[C];83.0849:[C][C]=[C][C]([C])[C];85.065:[C](=[C])C([C])([C])[O];85.0997:[C][C][C][C]([C])[C];87.0805:[C](=[C])C([C])([C])[O];91.0538:[C]1[C][C][C][C][C]1[C];93.0694:[C]([C]=[C])[C]([C])[C][C];95.0489:[C]1[C][C]([C][C][C]1)[O];95.0852:[C]([C]=[C])[C]([C])[C][C];97.0641:[C]1[C][C]([C][C][C]1)[O];97.1015:[C]([C]=[C])[C]([C])[C][C];105.0698:[C]1[C][C][C]C(=[C])[C]1[C];107.0494:[C]1[C][C]([C]C(=[C])[C]1)[O];107.0854:[C]([C]=[C][C]([C])[C])[C][C];109.1001:[C]([C]=[C][C]([C])[C])[C][C];111.0801:[C]([C]=[C]C([C])([C])[O])[C];111.1176:[C]([C]=[C][C]([C])[C])[C][C];119.0854:[C][C]=C1[C][C][C][C][C]1[C];121.1012:[C][C]=C1[C][C][C][C][C]1[C];123.1159:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;133.1006:[C]1[C][C]C2([C])[C][C][C][C][C]12;135.0789:[C]1[C][C]([C][C]C1([C])[C][C])[O];135.1168:[C]1[C][C]C2([C])[C][C][C][C][C]12;137.1328:[C]1[C][C]([C]([C])[C])C([C])([C])[C]1;145.1001:[C]1[C]=C2[C][C][C][C]C2([C])[C][C]1;147.1157:[C]1[C]=C2[C][C][C][C]C2([C])[C][C]1;149.1313:[C]1[C][C]C2([C])[C][C][C][C]([C])[C]12;159.115:[C]1[C]=C2[C][C][C][C]C2([C])[C]([C])[C]1;161.0957:[C]1[C]=C2[C][C]([C][C][C]2[C]([C])[C]1)[O];163.1116:[C]1[C]=C2[C][C]([C][C]C2([C])[C][C]1)[O];163.1487:[C]1[C][C]([C][C])C2([C])[C][C][C][C][C]12;173.131:[C]1[C]=C2[C][C][C][C]C2([C])[C]([C][C])[C]1;175.1108:[C]1[C]=C2[C][C]([C][C][C]2[C]([C][C])[C]1)[O];176.1155:[C]1[C]=C2[C][C]([C][C][C]2[C]([C][C])[C]1)[O];177.127:[C]1[C]=C2[C][C]([C][C]C2([C])[C]([C])[C]1)[O];199.1466:[C]1[C]=[C][C]([C])[C]2[C][C]C3([C])[C][C][C][C]3[C]12;205.197:[C]([C]=[C][C]([C])[C])[C]([C])[C]1[C][C][C]C1([C])[C];229.1564:[C]1[C]=C2[C][C]([C][C][C]2[C]3[C][C][C]([C])[C]([C])[C]13)[O];253.196:[C]1[C]=C2[C][C][C][C]C2([C])[C]3[C][C]C4([C])[C][C][C][C]4[C]13;305.2346:[C]([C]=[C]C([C])([C])[O])[C]([C])[C]1[C][C][C]([C][C][C]=[C][C][C][O])[C]1[C];325.2586:[C]([C]=[C])[C][C]1[C][C][C]2[C]3[C][C]=C4[C][C]([C][C]C4([C])[C]3[C][C]C12[C])[O];343.2696:[C]([C]=[C]C([C])([C])[O])[C]([C])[C][C]([C])[C][C]1[C][C]=C2[C][C]([C][C]C2([C])[C]1)[O];344.269:[C]([C]=[C]C([C])([C])[O])[C]([C])[C][C]([C])[C][C]1[C][C]=C2[C][C]([C][C]C2([C])[C]1)[O];383.33:[C]([C]=[C]C([C])([C])[O])[C]([C])[C]1[C][C][C]2[C]3[C][C]=C4[C][C][C][C]C4([C])[C]3[C][C]C12[C];384.3334:[C]([C]=[C]C([C])([C])[O])[C]([C])[C]1[C][C][C]2[C]3[C][C]=C4[C][C][C][C]C4([C])[C]3[C][C]C12[C] 400.334130648 CNP0346244 C27H44O2 67.0532:[C5H7]+;69.0689:[C5H8]+H+;71.0846:[C5H8+2H]+H+;79.0541:[C6H9-2H]+;81.0696:[C6H9]+;83.0849:[C6H9+H]+H+;85.065:[C5H9O]+;85.0997:[C6H11+H]+H+;87.0805:[C5H9O+H]+H+;91.0538:[C7H9-2H]+;93.0694:[C7H11-2H]+;95.0489:[C6H8O-H]+;95.0852:[C7H11]+;97.0641:[C6H8O]+H+;97.1015:[C7H11+H]+H+;105.0698:[C8H10-H]+;107.0494:[C7H9O-2H]+;107.0854:[C8H13-2H]+;109.1001:[C8H13]+;111.0801:[C7H12O-H]+;111.1176:[C8H13+H]+H+;119.0854:[C9H12-H]+;121.1012:[C9H12]+H+;123.1159:[C9H15]+;133.1006:[C10H15-2H]+;135.0789:[C9H13O-2H]+;135.1168:[C10H15]+;137.1328:[C10H17]+;145.1001:[C11H14-H]+;147.1157:[C11H14]+H+;149.1313:[C11H17]+;159.115:[C12H16-H]+;161.0957:[C11H15O-2H]+;163.1116:[C11H16O-H]+;163.1487:[C12H19]+;173.131:[C13H18-H]+;175.1108:[C12H17O-2H]+;176.1155:[C12H17O-H]+;177.127:[C12H18O-H]+;199.1466:[C15H21-2H]+;205.197:[C15H24]+H+;229.1564:[C16H23O-2H]+;253.196:[C19H27-2H]+;305.2346:[C20H32O2]+H+;325.2586:[C23H34O-H]+;343.2696:[C23H36O2-H]+;344.269:[C23H36O2]+;383.33:[C27H42O]+H+;384.3334:[C27H42O+H]+H+ UHFFFAOYSA CRBBVTAXSNJDMS 360.99077772227 67.0532_61.9;69.0689_48.6;71.0846_38.0;79.0541_38.0;81.0696_219.8;83.0849_119.9;85.065_59.3;85.0997_60.6;87.0805_30.6;91.0538_106.6;93.0694_93.2;95.0489_30.0;95.0852_353.0;97.0641_73.3;97.1015_47.3;105.0698_93.2;107.0494_55.9;107.0854_199.8;109.1001_113.2;111.0801_32.0;111.1176_44.0;119.0854_79.9;121.1012_99.9;123.1159_38.6;133.1006_79.9;135.0789_36.6;135.1168_73.3;137.1328_28.6;145.1001_38.0;147.1157_93.2;149.1313_45.3;159.115_56.6;161.0957_66.6;163.1116_38.6;163.1487_29.3;173.131_30.0;175.1108_99.9;176.1155_38.0;177.127_38.0;199.1466_41.3;205.197_46.0;229.1564_44.6;253.196_38.6;305.2346_26.6;325.2586_153.2;343.2696_139.9;344.269_43.3;383.33_86.6;384.3334_66.6 49 108 1669 1669_CNP0346244 0.8221574107267623 0.545200645476012 InChI=1S/C27H44O2/c1-23(2)13-7-14-24(3)20(23)11-16-26(5)21(24)9-8-18-19(10-15-25(18,26)4)27(6)17-12-22(28)29-27/h18-21H,7-17H2,1-6H3 1244.0;796.0;696.0;1244.0;1044.0;796.0;796.0;1168.0;696.0;1604.0;1244.0;1244.0;1516.0;1044.0;1416.0;1144.0;448.0;1392.0;1244.0;1044.0;1416.0;1144.0;696.0;1244.0;796.0;696.0;1244.0;796.0;808.0;696.0;1244.0;796.0;820.0;720.0;1244.0;1044.0;1516.0;1044.0;1616.0;1516.0 2 67.0532:[C]([C][C])[C][C];69.0689:[C]([C])[C]([C])[C];71.0846:[C]([C])[C]([C])[C];79.0541:[C]1[C][C][C][C]1[C];81.0696:[C]1[C][C][C][C]1[C];83.0849:[C]([C][C])[C]([C])[C];85.065:[C]([C][C]=O)[C][C];85.0997:[C]([C][C])[C]([C])[C];87.0805:[C]([C])C([C])([C])[O];93.0694:[C]1[C][C][C]([C])[C]1[C];95.0193:[C]1[C]C(=O)O[C]1[C];95.0489:[C]([C][C]=O)[C]([C])[C];95.0852:[C]1[C][C][C]([C])[C]1[C];97.0641:[C]([C][C]=O)[C]([C])[C];97.1015:[C]1[C][C][C]([C])[C]1[C];101.0591:[C]1[C]C(=O)O[C]1[C];107.0854:[C]1[C][C][C]([C])[C][C]1[C];109.1001:[C]1[C][C][C]([C])[C][C]1[C];111.0801:[C]([C][C]=O)[C]([C])[C][C];111.1176:[C]1[C][C][C]([C])[C][C]1[C];113.0598:[C]1[C]C(=O)OC1([C])[C];121.1012:[C]1[C][C][C]([C])[C]([C])[C]1[C];123.1159:[C]1[C][C][C]([C])[C]C1([C])[C];127.0758:[C]1[C]C(=O)OC1([C])[C][C];135.1168:[C]1[C][C][C]([C])[C]([C][C])[C]1[C];137.1328:[C]1[C][C][C]([C])[C]([C])C1([C])[C];147.1157:[C]1[C][C]2[C][C][C]C2([C])[C]([C])[C]1;149.1313:[C]1[C][C]2[C][C][C]C2([C])[C]([C])[C]1;163.1116:[C]1[C][C]([C][C]1[C])[C]([C])[C][C][C]=O;163.1487:[C]1[C][C]2[C][C][C]C2([C])C([C])([C])[C]1;176.1155:[C]1[C][C]([C]([C])[C]1[C])[C]([C])[C][C][C]=O;177.127:[C]1[C][C]([C]([C])[C]1[C])[C]([C])[C][C][C]=O;205.197:[C]1[C][C]C2([C])[C]([C][C][C]([C])[C]2[C])C1([C])[C];305.2346:[C]1[C][C]([C]([C])C1([C])[C]([C])[C][C][C][C]([C])[C])C2([C])[C][C]C(=O)O2;341.2354:[C]1[C][C]2[C]([C][C]C2([C])C3([C])[C][C][C]([C][C])[C]([C])[C]13)C4([C])[C][C]C(=O)O4;343.2696:[C]1[C][C]2[C]([C][C]C2([C])C3([C])[C][C][C]C([C])([C][C])[C]13)C4([C])[C][C]C(=O)O4;344.269:[C]1[C][C]2[C]([C][C]C2([C])C3([C])[C][C][C]C([C])([C][C])[C]13)C4([C])[C][C]C(=O)O4;355.3214:[C]1[C][C]2[C]([C][C]C2([C])C3([C])[C][C][C]4C([C])([C])[C][C][C]C4([C])[C]13)[C]([C])[C][C];383.33:[C]1[C][C]2[C]([C][C]C2([C])C3([C])[C][C][C]4C([C])([C])[C][C][C]C4([C])[C]13)[C]([C])[C][C][C]=O;384.3334:[C]1[C][C]2[C]([C][C]C2([C])C3([C])[C][C][C]4C([C])([C])[C][C][C]C4([C])[C]13)[C]([C])[C][C][C]=O 400.334130648 CNP0328277 C27H44O2 67.0532:[C5H9-2H]+;69.0689:[C5H10-H]+;71.0846:[C5H10]+H+;79.0541:[C6H9-2H]+;81.0696:[C6H9]+;83.0849:[C6H12-H]+;85.065:[C5H7O+H]+H+;85.0997:[C6H12]+H+;87.0805:[C5H8O+2H]+H+;93.0694:[C7H11-2H]+;95.0193:[C5H5O2-2H]+;95.0489:[C6H8O-H]+;95.0852:[C7H11]+;97.0641:[C6H8O]+H+;97.1015:[C7H11+H]+H+;101.0591:[C5H7O2+H]+H+;107.0854:[C8H13-2H]+;109.1001:[C8H13]+;111.0801:[C7H10O]+H+;111.1176:[C8H13+H]+H+;113.0598:[C6H8O2]+H+;121.1012:[C9H15-2H]+;123.1159:[C9H16-H]+;127.0758:[C7H10O2]+H+;135.1168:[C10H17-2H]+;137.1328:[C10H18-H]+;147.1157:[C11H17-2H]+;149.1313:[C11H17]+;163.1116:[C11H16O-H]+;163.1487:[C12H19]+;176.1155:[C12H18O-2H]+;177.127:[C12H18O-H]+;205.197:[C15H26-H]+;305.2346:[C20H32O2]+H+;341.2354:[C23H35O2-2H]+;343.2696:[C23H36O2-H]+;344.269:[C23H36O2]+;355.3214:[C26H44-H]+;383.33:[C27H44O-H]+;384.3334:[C27H44O]+ UHFFFAOYSA JHZLTLJQHVVBKP 355.9616249278011 67.0532_61.9;69.0689_48.6;71.0846_38.0;79.0541_38.0;81.0696_219.8;83.0849_119.9;85.065_59.3;85.0997_60.6;87.0805_30.6;93.0694_93.2;95.0193_51.3;95.0489_30.0;95.0852_353.0;97.0641_73.3;97.1015_47.3;101.0591_53.9;107.0854_199.8;109.1001_113.2;111.0801_32.0;111.1176_44.0;113.0598_226.4;121.1012_99.9;123.1159_38.6;127.0758_73.3;135.1168_73.3;137.1328_28.6;147.1157_93.2;149.1313_45.3;163.1116_38.6;163.1487_29.3;176.1155_38.0;177.127_38.0;205.197_46.0;305.2346_26.6;341.2354_619.4;343.2696_139.9;344.269_43.3;355.3214_44.6;383.33_86.6;384.3334_66.6 40 108 1669 1669_CNP0328277 0.7950133149880959 0.5450483586796274 InChI=1S/C27H44O2/c1-18(17-28)6-5-7-19(2)23-10-11-24-22-9-8-20-16-21(29)12-14-26(20,3)25(22)13-15-27(23,24)4/h6,8,19,21-25,28-29H,5,7,9-17H2,1-4H3 708.0;696.0;896.0;908.0;708.0;808.0;348.0;1144.0;448.0;1520.0;1244.0;1408.0;796.0;1308.0;696.0;1156.0;1244.0;908.0;708.0;796.0;808.0;1156.0;1056.0;1044.0;1244.0;1856.0;1044.0;1044.0;1156.0;1056.0;1044.0;1156.0;1244.0;796.0;1044.0;1156.0;1244.0;1144.0;796.0;1244.0;1044.0;1244.0;908.0;1392.0;1160.0;1492.0;1392.0;360.0;460.0 2 67.0532:[C]([C])=C([C])[C];69.0689:[C]([C][C])=[C][C];71.0846:[C]([C][C])=[C][C];79.0541:[C]([C][C])=C([C])[C];81.0696:[C]([C][C])=C([C])[C];83.0849:[C]([C][C])=C([C])[C];85.065:[C]([C])=C([C])[C][O];85.0997:[C]([C])[C]([C])[C][C];87.0805:[C]([C])=C([C])[C][O];91.0538:[C]1[C][C][C][C][C]1[C];93.0694:[C]1[C][C]C([C])([C])[C]1;95.0489:[C]1[C][C]([C][C][C]1)[O];95.0852:[C]([C][C][C][C])=[C][C];97.0641:[C]1[C][C]([C][C][C]1)[O];97.1015:[C]([C][C][C][C])=[C][C];105.0698:[C]1[C][C][C]C(=[C])[C]1[C];107.0494:[C]1[C][C]([C]C(=[C])[C]1)[O];107.0854:[C]([C][C][C][C])=C([C])[C];109.1001:[C]([C][C][C][C])=C([C])[C];111.0801:[C]([C][C][C][C])=[C][C][O];111.1176:[C]([C][C][C][C])=C([C])[C];119.0854:[C][C]=C1[C][C][C][C][C]1[C];121.1012:[C][C]=C1[C][C][C][C][C]1[C];123.1159:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;133.1006:[C]1[C][C]C2([C])[C][C][C][C][C]12;135.0789:[C]1[C][C]([C][C]C1([C])[C][C])[O];135.1168:[C]1[C][C]C2([C])[C][C][C][C][C]12;137.1328:[C]([C])[C]([C])[C]1[C][C][C][C]1[C];145.1001:[C]1[C]=C2[C][C][C][C]C2([C])[C][C]1;147.1157:[C]1[C]=C2[C][C][C][C]C2([C])[C][C]1;149.1313:[C]1[C][C]C2([C])[C][C][C][C]([C])[C]12;159.115:[C]1[C]=C2[C][C][C][C]C2([C])[C]([C])[C]1;161.0957:[C]1[C]=C2[C][C]([C][C][C]2[C]([C])[C]1)[O];163.1116:[C]1[C]=C2[C][C]([C][C]C2([C])[C][C]1)[O];163.1487:[C]1[C][C]([C][C])C2([C])[C][C][C][C][C]12;173.131:[C]1[C]=C2[C][C][C][C]C2([C])[C]([C][C])[C]1;175.1108:[C]1[C]=C2[C][C]([C][C][C]2[C]([C][C])[C]1)[O];176.1155:[C]1[C]=C2[C][C]([C][C][C]2[C]([C][C])[C]1)[O];177.127:[C]1[C]=C2[C][C]([C][C]C2([C])[C]([C])[C]1)[O];199.1466:[C]1[C]=[C][C]([C])[C]2[C][C]C3([C])[C][C][C][C]3[C]12;205.197:[C]([C])[C]([C])[C]1[C][C][C]2[C]([C])[C][C][C]C12[C];229.1564:[C]1[C]=C2[C][C]([C][C][C]2[C]3[C][C][C]([C])[C]([C])[C]13)[O];253.196:[C]1[C]=C2[C][C][C][C]C2([C])[C]3[C][C]C4([C])[C][C][C][C]4[C]13;305.2346:[C]([C][C][C]([C])[C]1[C][C][C]([C][C][C]=[C][C][C][O])[C]1[C])=C([C])[C][O];325.2586:[C][C][C][C][C]1[C][C][C]2[C]3[C][C]=C4[C][C]([C][C]C4([C])[C]3[C][C]C12[C])[O];343.2696:[C]([C][C][C]([C])[C][C]([C])[C][C]1[C][C]=C2[C][C]([C][C]C2([C])[C]1)[O])=C([C])[C][O];344.269:[C]([C][C][C]([C])[C][C]([C])[C][C]1[C][C]=C2[C][C]([C][C]C2([C])[C]1)[O])=C([C])[C][O];383.33:[C]([C][C][C]([C])[C]1[C][C][C]2[C]3[C][C]=C4[C][C]([C][C]C4([C])[C]3[C][C]C12[C])[O])=C([C])[C];384.3334:[C]([C][C][C]([C])[C]1[C][C][C]2[C]3[C][C]=C4[C][C]([C][C]C4([C])[C]3[C][C]C12[C])[O])=C([C])[C] 400.334130648 CNP0330520 C27H44O2 67.0532:[C5H7]+;69.0689:[C5H8]+H+;71.0846:[C5H8+2H]+H+;79.0541:[C6H9-2H]+;81.0696:[C6H9]+;83.0849:[C6H9+H]+H+;85.065:[C5H9O]+;85.0997:[C6H11+H]+H+;87.0805:[C5H9O+H]+H+;91.0538:[C7H9-2H]+;93.0694:[C7H11-2H]+;95.0489:[C6H8O-H]+;95.0852:[C7H12-H]+;97.0641:[C6H8O]+H+;97.1015:[C7H12]+H+;105.0698:[C8H10-H]+;107.0494:[C7H9O-2H]+;107.0854:[C8H13-2H]+;109.1001:[C8H13]+;111.0801:[C7H12O-H]+;111.1176:[C8H13+H]+H+;119.0854:[C9H12-H]+;121.1012:[C9H12]+H+;123.1159:[C9H15]+;133.1006:[C10H15-2H]+;135.0789:[C9H13O-2H]+;135.1168:[C10H15]+;137.1328:[C10H17]+;145.1001:[C11H14-H]+;147.1157:[C11H14]+H+;149.1313:[C11H17]+;159.115:[C12H16-H]+;161.0957:[C11H15O-2H]+;163.1116:[C11H16O-H]+;163.1487:[C12H19]+;173.131:[C13H18-H]+;175.1108:[C12H17O-2H]+;176.1155:[C12H17O-H]+;177.127:[C12H18O-H]+;199.1466:[C15H21-2H]+;205.197:[C15H25]+;229.1564:[C16H23O-2H]+;253.196:[C19H27-2H]+;305.2346:[C20H32O2]+H+;325.2586:[C23H35O-2H]+;343.2696:[C23H36O2-H]+;344.269:[C23H36O2]+;383.33:[C27H42O]+H+;384.3334:[C27H42O+H]+H+ UHFFFAOYSA CLACDUUQGFRYIM 355.86219684394626 67.0532_61.9;69.0689_48.6;71.0846_38.0;79.0541_38.0;81.0696_219.8;83.0849_119.9;85.065_59.3;85.0997_60.6;87.0805_30.6;91.0538_106.6;93.0694_93.2;95.0489_30.0;95.0852_353.0;97.0641_73.3;97.1015_47.3;105.0698_93.2;107.0494_55.9;107.0854_199.8;109.1001_113.2;111.0801_32.0;111.1176_44.0;119.0854_79.9;121.1012_99.9;123.1159_38.6;133.1006_79.9;135.0789_36.6;135.1168_73.3;137.1328_28.6;145.1001_38.0;147.1157_93.2;149.1313_45.3;159.115_56.6;161.0957_66.6;163.1116_38.6;163.1487_29.3;173.131_30.0;175.1108_99.9;176.1155_38.0;177.127_38.0;199.1466_41.3;205.197_46.0;229.1564_44.6;253.196_38.6;305.2346_26.6;325.2586_153.2;343.2696_139.9;344.269_43.3;383.33_86.6;384.3334_66.6 49 108 1669 1669_CNP0330520 0.8178438949276238 0.5160894919664095 InChI=1S/C27H44O2/c1-18(28)24(5)10-9-19-25(6,21(24)29)14-16-27(8)20-17-22(2,3)11-12-23(20,4)13-15-26(19,27)7/h19-20H,9-17H2,1-8H3 1244.0;796.0;696.0;1492.0;796.0;796.0;696.0;696.0;1244.0;1492.0;1492.0;796.0;1392.0;1392.0;1244.0;1044.0;1392.0;1144.0;696.0;1244.0;796.0;696.0;1244.0;796.0;1539.0;696.0;1244.0;1244.0;796.0;843.0;743.0;1492.0;1492.0;1492.0;1592.0;1492.0 2 67.0532:[C][C][C]([C])[C];69.0689:C([C])([C])([C])[C];71.0846:C([C])([C])([C])[C];81.0696:[C]([C])[C]([C])[C][C];83.0849:[C][C]C([C])([C])[C];85.065:C([C])([C]([C])[C])=O;85.0997:[C][C]C([C])([C])[C];95.0193:C([C])([C])([C]=O)[C]=O;95.0489:[C][C]C([C])([C])[C]=O;95.0852:[C][C]C([C])([C])[C][C];97.0641:[C]([C])[C]([C])C([C])=O;97.1015:[C]([C][C]([C])[C])[C][C];107.0854:[C]1[C][C]([C])[C][C][C]1[C];109.1001:[C]1[C][C]([C])[C][C][C]1[C];111.0801:[C][C]C([C])([C][C])[C]=O;111.1176:[C]1[C][C]([C])[C][C][C]1[C];113.0598:C([C])(C([C])([C])[C]=O)=O;121.1012:[C]1[C][C]([C])[C][C]C1([C])[C];123.1159:[C]1[C]C([C])([C])[C][C][C]1[C];127.0758:[C]([C])C([C])(C([C])=O)[C]=O;135.0789:[C]1[C][C]C([C])([C])C([C]1[C])=O;135.1168:[C]1[C][C]([C])[C][C]C1([C])[C][C];137.1328:[C]1[C]C([C])([C])[C][C]C1([C])[C];149.1313:[C]1[C]C([C])([C])[C]([C])[C]([C])[C]1[C];163.1116:[C]1[C]C([C])([C]([C])[C]([C])[C]1[C])[C]=O;163.1487:[C]1[C]C([C])([C])[C]C([C])([C][C])[C]1[C];176.1155:[C][C][C]1C([C])([C][C][C]([C])[C]1[C])[C]=O;177.127:[C][C][C]1C([C])([C][C][C]([C])[C]1[C])[C]=O;205.197:[C]1[C]C([C])([C])[C][C]2C1([C])[C][C][C]([C])[C]2[C];305.2346:[C]1[C][C]C([C])([C][C][C]([C])[C][C]C([C])([C])[C])C(C1([C])C([C])=O)=O;341.2354:[C]1[C][C]2C([C])([C][C]C3([C])[C]([C])C([C])([C][C])[C][C]C23[C])C(C1([C])[C]=O)=O;343.2696:[C]1[C][C]2C([C])([C][C]C3([C])[C]([C])C([C])([C])[C][C]C23[C])C(C1([C])C([C])=O)=O;344.269:[C]1[C][C]2C([C])([C][C]C3([C])[C]([C])C([C])([C])[C][C]C23[C])C(C1([C])C([C])=O)=O;355.3214:[C]([C][C]1[C]([C])[C][C]C2([C])[C]3[C]C([C])([C])[C][C]C3([C])[C][C]C12[C])[C]([C])[C][C];383.33:[C]1[C][C]2C([C])([C][C]C3([C])[C]4[C]C([C])([C])[C][C]C4([C])[C][C]C23[C])C(C1([C])[C][C])=O;384.3334:[C]1[C][C]2C([C])([C][C]C3([C])[C]4[C]C([C])([C])[C][C]C4([C])[C][C]C23[C])C(C1([C])[C][C])=O 400.334130648 CNP0116638 C27H44O2 67.0532:[C5H9-2H]+;69.0689:[C5H10-H]+;71.0846:[C5H10]+H+;81.0696:[C6H10-H]+;83.0849:[C6H12-H]+;85.065:[C5H8O]+H+;85.0997:[C6H12]+H+;95.0193:[C5H5O2-2H]+;95.0489:[C6H8O-H]+;95.0852:[C7H12-H]+;97.0641:[C6H10O-H]+;97.1015:[C7H13]+;107.0854:[C8H13-2H]+;109.1001:[C8H13]+;111.0801:[C7H10O]+H+;111.1176:[C8H13+H]+H+;113.0598:[C6H8O2]+H+;121.1012:[C9H15-2H]+;123.1159:[C9H16-H]+;127.0758:[C7H10O2]+H+;135.0789:[C9H13O-2H]+;135.1168:[C10H17-2H]+;137.1328:[C10H18-H]+;149.1313:[C11H18-H]+;163.1116:[C11H16O-H]+;163.1487:[C12H20-H]+;176.1155:[C12H18O-2H]+;177.127:[C12H18O-H]+;205.197:[C15H26-H]+;305.2346:[C20H32O2]+H+;341.2354:[C23H35O2-2H]+;343.2696:[C23H36O2-H]+;344.269:[C23H36O2]+;355.3214:[C26H44-H]+;383.33:[C27H44O-H]+;384.3334:[C27H44O]+ UHFFFAOYSA BWVGMWKHJWXDRJ 336.954946207248 67.0532_61.9;69.0689_48.6;71.0846_38.0;81.0696_219.8;83.0849_119.9;85.065_59.3;85.0997_60.6;95.0193_51.3;95.0489_30.0;95.0852_353.0;97.0641_73.3;97.1015_47.3;107.0854_199.8;109.1001_113.2;111.0801_32.0;111.1176_44.0;113.0598_226.4;121.1012_99.9;123.1159_38.6;127.0758_73.3;135.0789_36.6;135.1168_73.3;137.1328_28.6;149.1313_45.3;163.1116_38.6;163.1487_29.3;176.1155_38.0;177.127_38.0;205.197_46.0;305.2346_26.6;341.2354_619.4;343.2696_139.9;344.269_43.3;355.3214_44.6;383.33_86.6;384.3334_66.6 36 108 1669 1669_CNP0116638 0.6936126446980061 0.4848498930145443 InChI=1S/C27H44O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-26(28)24-27(29)25-21-18-17-19-22-25/h17-19,21-22H,2-16,20,23-24H2,1H3 1324.0;796.0;348.0;448.0;1091.0;796.0;696.0;348.0;896.0;1191.0;1572.0;1091.0;1672.0;896.0;796.0;796.0;1572.0;896.0;1191.0;448.0;1291.0;796.0;796.0;696.0;896.0;348.0;348.0;696.0;843.0;743.0;1091.0;1091.0;1191.0;1191.0;1291.0 2 67.0532:[c]([c][c][c])[c];69.0689:[C]([C])[C][C][C];71.0846:[C]([C])[C][C][C];79.0541:[c]1[c][c][c][c][c]1;83.0849:[C]([C])[C][C][C][C];85.065:[C]([C])[C][C][C]=O;85.0997:[C]([C])[C][C][C][C];87.0805:[C]([C])[C][C][C]=O;91.0538:[c]1[c][c][c]c([c]1)[C];95.0193:[c]([c])C([C][C]=O)=O;95.0489:[c]([c])c([c])C([C])=O;97.0641:[C]([C])[C][C][C][C]=O;97.1015:[C]([C])[C][C][C][C][C];101.0591:[C]([C])C([C][C]=O)=O;105.0698:[c]1[c][c][c]c([c]1)[C][C];107.0494:[c]1[c][c][c]c([c]1)[C]=O;111.0801:[C]([C])[C][C][C][C][C]=O;111.1176:[C]([C])[C][C][C][C][C][C];113.0598:[C]([C])[C]C([C][C]=O)=O;115.074:[C]([C])[C]C([C][C]=O)=O;127.0758:[C]([C])[C][C]C([C][C]=O)=O;145.0637:[c]1[c][c][c]c([c]1)C([C][C][C])=O;160.0881:[c]1[c][c][c]c([c]1)C([C][C][C][C])=O;161.0957:[c]1[c][c][c]c([c]1)C([C][C][C][C])=O;175.1108:[c]1[c][c][c]c([c]1)C([C][C][C][C][C])=O;176.1155:[c]1[c][c][c]c([c]1)C([C][C][C][C][C])=O;201.1258:[C]([C])[C][C][C][C][C]C(c1[c][c][c][c][c]1)=O;229.1564:[C]([C])[C][C][C][C][C][C][C]C(c1[c][c][c][c][c]1)=O;283.2629:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C]C([C][C]=O)=O;305.2346:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C]C([C]C([c][c])=O)=O;325.2586:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C]C(c1[c][c][c][c][c]1)=O;343.2696:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C]C([C]C(c1[c][c][c][c][c]1)=O)=O;344.269:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C]C([C]C(c1[c][c][c][c][c]1)=O)=O;383.33:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]C(c1[c][c][c][c][c]1)=O;384.3334:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]C(c1[c][c][c][c][c]1)=O 400.334130648 CNP0085301 C27H44O2 67.0532:[C5H5+H]+H+;69.0689:[C5H10-H]+;71.0846:[C5H11]+;79.0541:[C6H5+H]+H+;83.0849:[C6H12-H]+;85.065:[C5H8O]+H+;85.0997:[C6H13]+;87.0805:[C5H8O+2H]+H+;91.0538:[C7H5+H]+H+;95.0193:[C5H3O2]+;95.0489:[C6H5O+H]+H+;97.0641:[C6H10O-H]+;97.1015:[C7H14-H]+;101.0591:[C5H6O2+2H]+H+;105.0698:[C8H7+H]+H+;107.0494:[C7H5O+H]+H+;111.0801:[C7H12O-H]+;111.1176:[C8H16-H]+;113.0598:[C6H8O2]+H+;115.074:[C6H8O2+2H]+H+;127.0758:[C7H10O2]+H+;145.0637:[C10H9O]+;160.0881:[C11H11O]+H+;161.0957:[C11H11O+H]+H+;175.1108:[C12H13O+H]+H+;176.1155:[C12H13O+2H]+H+;201.1258:[C14H17O]+;229.1564:[C16H21O]+;283.2629:[C18H32O2+2H]+H+;305.2346:[C20H33O2]+;325.2586:[C23H35O-2H]+;343.2696:[C23H35O2]+;344.269:[C23H35O2]+H+;383.33:[C27H44O-H]+;384.3334:[C27H44O]+ UHFFFAOYSA PVCWUUNBWBIRPO 316.5586049753151 67.0532_61.9;69.0689_48.6;71.0846_38.0;79.0541_38.0;83.0849_119.9;85.065_59.3;85.0997_60.6;87.0805_30.6;91.0538_106.6;95.0193_51.3;95.0489_30.0;97.0641_73.3;97.1015_47.3;101.0591_53.9;105.0698_93.2;107.0494_55.9;111.0801_32.0;111.1176_44.0;113.0598_226.4;115.074_33.3;127.0758_73.3;145.0637_33.3;160.0881_38.0;161.0957_66.6;175.1108_99.9;176.1155_38.0;201.1258_28.0;229.1564_44.6;283.2629_73.3;305.2346_26.6;325.2586_153.2;343.2696_139.9;344.269_43.3;383.33_86.6;384.3334_66.6 35 108 1669 1669_CNP0085301 0.6634076082219567 1.0 InChI=1S/C25H30O7/c1-6-13(2)23(27)30-12-17(9-10-26)25(29)31-19-11-15(4)18-8-7-14(3)20(18)22-21(19)16(5)24(28)32-22/h6-7,9,18-22,26H,4-5,8,10-12H2,1-3H3 348.0;696.0;696.0;360.0;1044.0;1492.0;460.0;1404.0;1156.0;348.0;696.0;448.0;696.0;1144.0;1244.0;920.0;1060.0;360.0;696.0;1492.0;896.0;1520.0 2 55.0536:[C]([C])=[C][C];81.0707:[C]1[C]=C([C])[C][C]1;83.0488:[C]([C])=C([C])[C]=O;91.054:[C]1[C]=[C][C][C]1[C]=[C];95.0857:[C]([C]=[C][C])[C][C]=[C];101.0593:[C]([C])=C([C])C(=O)[O];109.0664:C([C])(=[C])[C]([C][C])[C][O];111.0438:C1(=[C])[C]([C])[C]OC1=O;113.0597:[C]([C])=C([C])C(=O)O[C];115.0385:[C]([C]=[C][C]O[C]=O)[O];115.0748:[C]([C])=C([C])C(=O)O[C];121.1023:[C]1[C]=C([C])[C][C]1C(=[C])[C];129.0549:[C]([C]=[C]C(=O)O[C][C])[O];130.058:[C]([C]=[C]C(=O)O[C][C])[O];133.0511:[C]([C]=C([C][O])C(=O)[O])[O];143.071:[C]([C]=[C][C]OC([C][C])=O)[O];197.0769:[C]([C])=C([C])C(=O)O[C]C(=[C][C][O])[C]=O;227.0888:[C]([C])=C([C])C(=O)O[C]C(=[C][C][O])C(=O)O[C];255.1183:[C]([C])=C([C])C(=O)O[C]C(=[C][C][O])C(=O)O[C]([C])[C];301.1415:[C]1[C]=C([C])[C]2[C]1C(=[C])[C][C]([C]3C(=[C])C(=O)O[C]23)OC([C]=[C])=O;403.202:[C]([C])=C([C])C(=O)O[C]C(=[C][C][O])C(=O)O[C]1[C][C][C]2[C][C]=C([C])[C]2[C]([C]1[C]=[C])[O];417.1789:[C]([C])=C([C])C(=O)O[C]C(=[C][C][O])C(=O)O[C]([C])[C]1C(=[C])C(=O)O[C]1[C]2C([C])=[C][C][C]2 442.1991533 CNP0131126 C25H30O7 55.0536:[C4H7]+;81.0707:[C6H8]+H+;83.0488:[C5H7O]+;91.054:[C7H7]+;95.0857:[C7H9+H]+H+;101.0593:[C5H7O2+H]+H+;109.0664:[C7H9O]+;111.0438:[C6H5O2+H]+H+;113.0597:[C6H9O2]+;115.0385:[C5H6O3]+H+;115.0748:[C6H9O2+H]+H+;121.1023:[C9H12]+H+;129.0549:[C6H7O3+H]+H+;130.058:[C6H7O3+2H]+H+;133.0511:[C5H6O4+2H]+H+;143.071:[C7H9O3+H]+H+;197.0769:[C10H13O4]+;227.0888:[C11H14O5]+H+;255.1183:[C13H17O5+H]+H+;301.1415:[C18H18O4+2H]+H+;403.202:[C23H28O6+2H]+H+;417.1789:[C23H28O7]+H+ UHFFFAOYSA XZUPRNIANOZBMY 199.7129885830641 55.0536_75.3;81.0707_64.6;83.0488_147.5;91.054_118.3;95.0857_121.4;101.0593_922.2;109.0664_86.1;111.0438_676.2;113.0597_90.7;115.0385_83.0;115.0748_152.2;121.1023_76.8;129.0549_999.0;130.058_103.0;133.0511_72.2;143.071_103.0;197.0769_69.2;227.0888_169.1;255.1183_81.5;301.1415_61.5;403.202_66.1;417.1789_69.2 22 33 1926 1926_CNP0131126 1.0 0.960964490143534 InChI=1S/C23H27FN4O4/c24-15-6-8-16(9-7-15)25-23(30)26-19-18-14-31-22(32-18)20(21(19)29)28-12-10-27(11-13-28)17-4-2-1-3-5-17/h1-9,18-22,29H,10-14H2,(H2,25,26,30) 1224.0;1506.0;1529.0;305.0;1001.0;610.0;710.0;889.0;1729.0;1180.0;2120.0;1201.0;696.0;1380.0;1015.0;610.0;1101.0;2144.0 2 102.063:[C]1[C]O[C]([C][N])O1;109.0664:[C]1[C]N([C][C][N]1)[c][c];111.0438:[c]1[c]c([c][c]c1[N])F;115.0385:[C]1[C]O[C]([C][C][O])O1;129.0549:[C]12[C]O[C]([C][C]([C]1)[O])O2;130.058:[C]12[C]O[C]([C][C]([C]1)[O])O2;133.0511:[c]1[c][c][c][c]c1[N]C(=[N])[O];143.071:[c]([c][c]F)c([c])[N]C(=[N])[O];147.065:[c]1[c][c][c][c]c1[N]C(=N[C])[O];159.1023:[c]([c])c([c][c])N1[C][C]N([C][C]1)[C];161.0801:[C]1([C]O[C]O1)[C]([C][O])N=[C][O];197.0769:[c]1[c]c([c][c]c1[N]C(=N[C][C][O])[O])F;217.0658:[c]1[c][c][c][c]c1[N]C(=N[C][C]2[C]O[C]O2)[O];227.0888:[C]([C])[N][C]1[C]([C]([C]2[C]O[C]1O2)N=C([N])[O])[O];255.1183:[C]1[C][N][C][C]N1[C]2[C]([C]([C]3[C]O[C]2O3)N=[C][O])[O];301.1415:[c]1[c][c][c]c([c]1)N2[C][C]N([C][C]2)[C][C]3O[C][C]([C]N=[C][O])O3;403.202:[c]([c])c([c])N1[C][C]N([C][C]1)[C]2[C]([C]([C]([C])O[C]2)N=C([N]c3[c][c]c([c][c]3)F)[O])[O];417.1789:[c]([c])c([c])N1[C][C]N([C][C]1)[C]2[C]([C]([C]3[C]O[C]2O3)N=C([N]c4[c][c]c([c][c]4)F)[O])[O] 442.201633564 CNP0202203 C23H27FN4O4 102.063:[C4H5NO2+2H]+H+;109.0664:[C6H9N2]+;111.0438:[C6H5FN]+H+;115.0385:[C5H7O3]+;129.0549:[C6H8O3]+H+;130.058:[C6H8O3+H]+H+;133.0511:[C7H6N2O-H]+;143.071:[C6H5FN2O+2H]+H+;147.065:[C8H7N2O]+;159.1023:[C10H13N2-2H]+;161.0801:[C6H8NO4+2H]+H+;197.0769:[C9H9FN2O2]+H+;217.0658:[C11H11N2O3-2H]+;227.0888:[C9H14N3O4-H]+;255.1183:[C11H17N3O4]+;301.1415:[C16H20N3O3-H]+;403.202:[C21H25FN4O3+2H]+H+;417.1789:[C21H25FN4O4]+H+ UHFFFAOYSA OPJXZSIXQLIUFX 191.9170902487656 102.063_63.0;109.0664_86.1;111.0438_676.2;115.0385_83.0;129.0549_999.0;130.058_103.0;133.0511_72.2;143.071_103.0;147.065_691.6;159.1023_78.4;161.0801_73.8;197.0769_69.2;217.0658_75.3;227.0888_169.1;255.1183_81.5;301.1415_61.5;403.202_66.1;417.1789_69.2 18 33 1926 1926_CNP0202203 0.9610714543006902 0.957373962700005 InChI=1S/C25H30O7/c1-14(2)6-7-16-8-9-19(27)18(12-26)22(16)24(30)17-10-15(3)11-20(23(17)29)32-13-21(28)25(4,5)31/h6,8-12,21,27-29,31H,7,13H2,1-5H3 348.0;1224.0;1572.0;1672.0;1224.0;820.0;460.0;908.0;1572.0;1572.0;1572.0;1684.0;1672.0;1572.0;1324.0;1324.0;1672.0;1772.0;1224.0;896.0;1572.0;448.0;1572.0;1324.0;1224.0 2 55.0536:C([C])([C])=[C];81.0707:[C]([C]=C([C])[C])[c];83.0488:[c]([C])[c][c]O[C];91.054:[C]([C]=[C][C])[c][c][c];95.0857:[C]([C]=C([C])[C])[c][c];101.0593:[C]([C][O])C([C])([C])[O];102.063:[C]([C])(C([C])([C])[O])[O];109.0664:c1([C])[c][c]c([c][c]1)[O];111.0438:[c]([C])[c]c([c][O])O[C];113.0597:[c]([C])[c][c]O[C][C][O];115.0385:c([c])([c][O])O[C][C][O];115.0748:[C]([C]O[c])C([C])([C])[O];121.1023:[C]([C]=C([C])[C])c([c][c])[c];129.0549:[c]([c])O[C][C]([C]([C])[O])[O];130.058:[C]([C]O[c])(C([C])([C])[O])[O];143.071:[c]([c])O[C][C](C([C])([C])[O])[O];147.065:[C]([C]O[c][c][O])([C]([C])[O])[O];159.1023:[c][c][c]O[C][C](C([C])([C])[O])[O];161.0801:[C]([C]O[c][c][O])(C([C])([C])[O])[O];197.0769:c1([C])[c]c(c(c([c]1)O[C][C][O])[O])[C]=O;227.0888:c([c])(c(c([c])O[C][C](C([C])([C])[O])[O])[O])[C]=O;255.1183:c1([C])[c]c(c(c([c]1)O[C][C](C([C])([C])[O])[O])[O])[C]=O;301.1415:[C]([C]=C([C])[C])c([c])[c]C(c1[c]c([C])[c]c(c1[O])O[C][C][O])=O;403.202:[C]([C]=C([C])[C])c([c][c][c][O])[c]C(c1[c]c([C])[c]c(c1[O])O[C][C](C([C])([C])[O])[O])=O;417.1789:[C]([C]=C([C])[C])[c]c(c([C]=O)[c][O])C(c1[c]c([C])[c]c(c1[O])O[C][C](C([C])([C])[O])[O])=O 442.1991532999999 CNP0185945 C25H30O7 55.0536:[C4H7]+;81.0707:[C6H9]+;83.0488:[C5H6O]+H+;91.054:[C7H8-H]+;95.0857:[C7H10]+H+;101.0593:[C5H10O2-H]+;102.063:[C5H11O2-H]+;109.0664:[C7H6O+2H]+H+;111.0438:[C6H7O2]+;113.0597:[C6H8O2]+H+;115.0385:[C5H6O3]+H+;115.0748:[C6H9O2+H]+H+;121.1023:[C9H11+H]+H+;129.0549:[C6H9O3]+;130.058:[C6H11O3-H]+;143.071:[C7H12O3-H]+;147.065:[C6H9O4+H]+H+;159.1023:[C8H12O3+2H]+H+;161.0801:[C7H12O4]+H+;197.0769:[C10H10O4+2H]+H+;227.0888:[C11H14O5]+H+;255.1183:[C13H17O5+H]+H+;301.1415:[C18H20O4]+H+;403.202:[C23H29O6+H]+H+;417.1789:[C23H28O7]+H+ UHFFFAOYSA AXMCRMUBMNEKLN 191.20001528242892 55.0536_75.3;81.0707_64.6;83.0488_147.5;91.054_118.3;95.0857_121.4;101.0593_922.2;102.063_63.0;109.0664_86.1;111.0438_676.2;113.0597_90.7;115.0385_83.0;115.0748_152.2;121.1023_76.8;129.0549_999.0;130.058_103.0;143.071_103.0;147.065_691.6;159.1023_78.4;161.0801_73.8;197.0769_69.2;227.0888_169.1;255.1183_81.5;301.1415_61.5;403.202_66.1;417.1789_69.2 25 33 1926 1926_CNP0185945 0.9493677228756177 0.9407675678140892 InChI=1S/C26H26N4O3/c1-26-24-19(20-13-17(33-2)7-8-22(20)28-24)10-12-30(26)23(31)15-29(25(26)32)11-9-16-14-27-21-6-4-3-5-18(16)21/h3-8,13-14,27-28H,9-12,15H2,1-2H3 1224.0;1630.0;1224.0;1773.0;2034.0;448.0;448.0;348.0;1256.0;405.0;796.0;610.0;796.0;1201.0;753.0;753.0;1201.0;1549.0 2 55.0536:[C][C][c][c];83.0488:[c][c]c([c])O[C];91.054:[c]1[c][c]c([c])[c][c]1;109.0664:[C]([C]c1[c]n[c][c]1)[N];115.0385:[c]1[c][c]c2[c][c]nc2[c]1;129.0549:[c]1[c][c]c2c([C])[c]nc2[c]1;130.058:[c]1[c][c]c2c([C])[c]nc2[c]1;133.0511:[c]1[c]c([c]c2[c][c]nc12)[O];143.071:[c]1[c][c]c2c([C][C])[c]nc2[c]1;147.065:[c]1[c]c([c]c2[c][c]nc12)O[C];159.1023:[c]1[c][c]c2c([C][C][N])[c]nc2[c]1;161.0801:[c]1[c]c([c]c2c([C])[c]nc12)O[C];197.0769:[c]1[c]c([c]c2c3[C][C][N][C]c3nc12)O[C];227.0888:[c]1[c][c]c2c([C][C]N([C][C]=O)[C]=O)[c]nc2[c]1;255.1183:[c]1[c]c([c]c2c3[C][C]N(C([C])=O)[C]([C])c3nc12)O[C];301.1415:[c]1[c]c([c]c2c([C])c(C3([C])C(N([C])[C]C([N]3)=O)=O)nc12)O[C];403.202:[c]1[c][c]c2c([C][C]N([C])C(C([C])(c3[c]c4[c]c([c][c]c4n3)O[C])[N][C])=O)[c]nc2[c]1;417.1789:[c]([c])c1[c]c([C][C]N2[C]C(N3[C][C]c4c5[c]c([c][c]c5nc4C3([C])C2=O)O[C])=O)[c]n1 442.200490692 CNP0373184 C26H26N4O3 55.0536:[C4H5+H]+H+;83.0488:[C5H6O]+H+;91.054:[C7H4+2H]+H+;109.0664:[C6H6N2+2H]+H+;115.0385:[C8H6N-H]+;129.0549:[C9H8N-H]+;130.058:[C9H8N]+;133.0511:[C8H4NO+2H]+H+;143.071:[C10H10N-H]+;147.065:[C9H7NO+H]+H+;159.1023:[C10H10N2]+H+;161.0801:[C10H9NO+H]+H+;197.0769:[C12H11N2O-2H]+;227.0888:[C13H12N2O2-H]+;255.1183:[C15H16N2O2-H]+;301.1415:[C16H16N3O3+2H]+H+;403.202:[C24H24N4O2+2H]+H+;417.1789:[C24H24N4O3]+H+ UHFFFAOYSA CIRIKNPSZIJQQC 187.88350253017225 55.0536_75.3;83.0488_147.5;91.054_118.3;109.0664_86.1;115.0385_83.0;129.0549_999.0;130.058_103.0;133.0511_72.2;143.071_103.0;147.065_691.6;159.1023_78.4;161.0801_73.8;197.0769_69.2;227.0888_169.1;255.1183_81.5;301.1415_61.5;403.202_66.1;417.1789_69.2 18 33 1926 1926_CNP0373184 0.94069508657378 0.9281767221557288 InChI=1S/C25H30O7/c1-5-7-16-9-20-21(28-14-27-20)10-19(16)31-23(3,4)22-13-24-11-17(8-6-2)18(26)12-25(24,32-22)30-15-29-24/h5-6,9-10,17,22H,1-2,7-8,11-15H2,3-4H3 448.0;696.0;1404.0;696.0;1584.0;1404.0;1639.0;1068.0;1068.0;796.0;1504.0;1404.0;1144.0;1604.0;1144.0;1244.0;1144.0;696.0;1056.0;708.0;1416.0;1508.0 2 55.0536:[C](=[C])[C][C];81.0707:[C](=[C])[C][C][C][C];83.0488:[C](=[C])[C][C][C]=O;91.054:[C](=[C])[C]c([c])[c][c];95.0857:[C](=[C])[C][C][C][C][C];97.1012:[C](=[C])[C][C]([C])[C][C];101.0593:[C]([C])(C([C])([C])[O])[O];102.063:[C]([C])(C([C])([C])[O])[O];109.0664:[C](=[C])[C][C]([C])C([C])=O;111.0438:C1([C])([C])[C]([C])O[C]O1;113.0597:C1([C])([C])[C]([C])O[C]O1;115.0385:[C]1[C][C]2[C](O[C]O2)O1;115.0748:C1([C])([C])[C]([C])O[C]O1;129.0549:[C]1[C]C2([C])[C](O[C]O2)O1;130.058:[C]1[C]C2([C])[C](O[C]O2)O1;143.071:[C]1[C]C2([C])C([C])(O[C]O2)O1;197.0769:[C]1([C])[C]C23[C][C]OC2([C]C1=O)O[C]O3;227.0888:[C]([C]C12C([C])([C][C](C([C])([C])[O])O1)O[C]O2)=O;255.1183:[C]1([C])[C]C23[C][C](C([C])([C])[O])OC2([C]C1=O)O[C]O3;301.1415:[C](=[C])[C]c1[c][c][c][c]c1OC([C])([C])[C]2[C]C3([C])[C](O[C]O3)O2;403.202:[C](=[C])[C][C][C]C12[C][C](C([C])([C])Oc3[c]c4c([c]c3[C][C])O[C]O4)OC1([C])O[C]O2;417.1789:[C](=[C])[C][C]1[C]C23[C][C](C([C])([C])Oc4[c]c5c([c]c4[C])O[C]O5)OC2([C]C1=O)O[C]O3 442.1991533 CNP0221831 C25H30O7 55.0536:[C4H6]+H+;81.0707:[C6H8]+H+;83.0488:[C5H6O]+H+;91.054:[C7H7]+;95.0857:[C7H10]+H+;97.1012:[C7H10+2H]+H+;101.0593:[C5H9O2]+;102.063:[C5H9O2]+H+;109.0664:[C7H10O-H]+;111.0438:[C6H8O2-H]+;113.0597:[C6H8O2]+H+;115.0385:[C5H5O3+H]+H+;115.0748:[C6H8O2+2H]+H+;129.0549:[C6H7O3+H]+H+;130.058:[C6H7O3+2H]+H+;143.071:[C7H9O3+H]+H+;197.0769:[C10H12O4]+H+;227.0888:[C11H15O5]+;255.1183:[C13H18O5]+H+;301.1415:[C18H20O4]+H+;403.202:[C23H28O6+2H]+H+;417.1789:[C23H27O7+H]+H+ UHFFFAOYSA UQRCDWFJPARMMK 185.3689471149529 55.0536_75.3;81.0707_64.6;83.0488_147.5;91.054_118.3;95.0857_121.4;97.1012_86.1;101.0593_922.2;102.063_63.0;109.0664_86.1;111.0438_676.2;113.0597_90.7;115.0385_83.0;115.0748_152.2;129.0549_999.0;130.058_103.0;143.071_103.0;197.0769_69.2;227.0888_169.1;255.1183_81.5;301.1415_61.5;403.202_66.1;417.1789_69.2 22 33 1926 1926_CNP0221831 0.9434961085536294 0.9246628225784674 InChI=1S/C25H30O7/c1-6-18(4)23(26)31-16-21(8-3)25(28)32-17-20(7-2)24(27)30-15-9-10-19-11-13-22(29-5)14-12-19/h6-14H,15-17H2,1-5H3 348.0;1224.0;1784.0;360.0;1172.0;460.0;448.0;808.0;348.0;720.0;448.0;708.0;808.0;1072.0;360.0;708.0;908.0;1584.0;2167.0 2 55.0536:[C]([C])=[C][C];81.0707:[C](=[C][C])c([c])[c];83.0488:[C]([C])=C([C])[C]=O;91.054:[c]1[c]c([C])[c][c][c]1;101.0593:[C]([C])=C([C])C(=O)[O];109.0664:[c]1[c][c][c][c]c1O[C];111.0438:[C]([C])=C([C])C(=O)O[C];113.0597:[C]([C])=C([C])C(=O)O[C];115.0385:[C]([C])=C([C][O])C(=O)[O];115.0748:[C]([C])=C([C])C(=O)O[C];129.0549:[C]([C])=C([C][O])C(=O)O[C];130.058:[C]([C])=C([C][O])C(=O)O[C];143.071:[C]([C])=C([C][O])C(=O)O[C][C];197.0769:[C]([C])=C([C])C(=O)O[C]C(=[C][C])C(=O)[O];227.0888:[C]([C])=C([C]OC(C(=[C][C])[C][O])=O)C(=O)O[C];255.1183:[C]([C])=C([C]OC(C(=[C][C])[C][O])=O)C(=O)O[C][C]=[C];301.1415:[C]([C])=C([C]OC(C(=[C][C])[C])=O)C(=O)O[C][C]=[C]c([c][c])[c][c];403.202:[C]([C])=C([C])[C]O[C]C(=[C][C])C(=O)O[C]C(=[C][C])C(=O)O[C][C]=[C][c][c][c][c]O[C];417.1789:[C]([C])=C([C])C(=O)O[C]C(=[C][C])C(=O)O[C]C(=[C][C])C(=O)O[C][C]=[C][c][c][c][c]O[C] 442.1991533 CNP0295457 C25H30O7 55.0536:[C4H7]+;81.0707:[C6H6+2H]+H+;83.0488:[C5H7O]+;91.054:[C7H4+2H]+H+;101.0593:[C5H7O2+H]+H+;109.0664:[C7H7O+H]+H+;111.0438:[C6H8O2-H]+;113.0597:[C6H9O2]+;115.0385:[C5H6O3]+H+;115.0748:[C6H9O2+H]+H+;129.0549:[C6H8O3]+H+;130.058:[C6H8O3+H]+H+;143.071:[C7H9O3+H]+H+;197.0769:[C10H13O4]+;227.0888:[C11H14O5]+H+;255.1183:[C13H16O5+2H]+H+;301.1415:[C18H20O4]+H+;403.202:[C23H28O6+2H]+H+;417.1789:[C23H28O7]+H+ UHFFFAOYSA OUUQHEOWYIVKPW 184.6671757287973 55.0536_75.3;81.0707_64.6;83.0488_147.5;91.054_118.3;101.0593_922.2;109.0664_86.1;111.0438_676.2;113.0597_90.7;115.0385_83.0;115.0748_152.2;129.0549_999.0;130.058_103.0;143.071_103.0;197.0769_69.2;227.0888_169.1;255.1183_81.5;301.1415_61.5;403.202_66.1;417.1789_69.2 19 33 1926 1926_CNP0295457 0.9366555647854712 0.9143025500080532 InChI=1S/C26H26N4O3/c1-2-3-12-30-23(31)21-20(13-15-14-27-18-10-6-4-8-16(15)18)29-26(22(21)24(30)32)17-9-5-7-11-19(17)28-25(26)33/h4-11,14,20-22,27,29H,2-3,12-13H2,1H3,(H,28,33) 1224.0;1773.0;2077.0;448.0;448.0;348.0;753.0;653.0;653.0;653.0;1144.0;1244.0;1001.0;1101.0;753.0;1713.0 2 91.054:[c]1[c][c]c([c])[c][c]1;109.0664:c1([C][C][N])[c]n[c][c]1;115.0385:[c]1[c][c]c2[c][c]nc2[c]1;129.0549:[c]1[c][c]c2c([C])[c]nc2[c]1;130.058:[c]1[c][c]c2c([C])[c]nc2[c]1;133.0511:[c]1[c][c]c2c([c]1)N=C([C]2)[O];143.071:[c]1[c][c]c2c([C][C])[c]nc2[c]1;147.065:[c]1[c][c]c2c([c]1)N=C([C]2[N])[O];159.1023:[c]1[c][c]c2c([C][C][N])[c]nc2[c]1;161.0801:[c]1[c][c]c2c([c]1)N=C([C]2[N][C])[O];197.0769:[c]1[c][c]c2c([c]1)N=C(C23[C][C][C]([C])[N]3)[O];227.0888:[c]1[c][c]c2c([c]1)N=C(C23[C]([C][C]([C])[N]3)[C]=O)[O];255.1183:[c]1[c][c]c2c([C][C][C]3[C]C(N([C])C3=O)=O)[c]nc2[c]1;301.1415:[C]([C])[C][C]N1C([C][C](C1=O)C2(c3[c][c][c][c]c3N=C2[O])[N])=O;403.202:[C]([C])[C][C][N]C([C]C1(c2[c][c][c][c]c2N=C1[O])[N][C][C]c3[c]nc([c][c])c3[c][c])=O;417.1789:[C]([C])[C][C]N1C([C]2[C]([C]c3[c]nc([c][c])[c]3)[N]C4(c5[c][c][c][c]c5N=C4[O])[C]2C1=O)=O 442.200490692 CNP0389731 C26H26N4O3 91.054:[C7H4+2H]+H+;109.0664:[C6H6N2+2H]+H+;115.0385:[C8H6N-H]+;129.0549:[C9H8N-H]+;130.058:[C9H8N]+;133.0511:[C8H5NO+H]+H+;143.071:[C10H9N]+;147.065:[C8H6N2O]+H+;159.1023:[C10H10N2]+H+;161.0801:[C9H7N2O+H]+H+;197.0769:[C12H11N2O-2H]+;227.0888:[C13H11N2O2]+;255.1183:[C15H13N2O2+H]+H+;301.1415:[C16H17N3O3+H]+H+;403.202:[C24H25N4O2+H]+H+;417.1789:[C24H24N4O3]+H+ UHFFFAOYSA WNYSZEZUHUALTK 182.5980947312248 91.054_118.3;109.0664_86.1;115.0385_83.0;129.0549_999.0;130.058_103.0;133.0511_72.2;143.071_103.0;147.065_691.6;159.1023_78.4;161.0801_73.8;197.0769_69.2;227.0888_169.1;255.1183_81.5;301.1415_61.5;403.202_66.1;417.1789_69.2 16 33 1926 1926_CNP0389731 0.9326961302090604 0.9141847915011454 InChI=1S/C25H30O7/c1-6-11(2)22(27)32-19-18-14(5)21(26)25(29)20-17-13(4)8-7-12(3)15(17)9-16(31-23(19)28)24(18,20)10-30-25/h7-8,11,16,18-21,26,29H,5-6,9-10H2,1-4H3 696.0;1324.0;1224.0;1303.0;1144.0;2120.0;360.0;360.0;1932.0;1920.0;796.0;1156.0;696.0;2032.0;1156.0;1256.0;708.0;1392.0;1404.0;1392.0;708.0;1520.0 2 55.0536:[c]([c])[c][C];81.0707:[c]([c][c][C])[c][C];83.0488:[C]([C])[C]([C])[C][O];91.054:[c]1[c][c][c][c]c1[C];95.0857:[c]([C])c([C])[c][c][C];101.0593:[C]([C])[C]([C])C(=O)[O];102.063:[C]([C])[C]([C])C(=O)[O];109.0664:[c][c]c([C])[c][C][C][O];111.0438:[c]([C])[c][C][C]O[C]=O;113.0597:[C]([C])[C]([C])C(=O)O[C];115.0385:[C]([C])C(=O)O[C][C]=O;115.0748:[C]([C])[C]([C])C(=O)O[C];121.1023:[c]([c]c([C])[c][C][C])[c][C];129.0549:[C]([C])([C])C(=O)O[C][C]=O;130.058:[C]([C])([C])C(=O)O[C][C]=O;143.071:[C]([C])[C]([C])C(=O)O[C][C]=O;197.0769:[C]([C])[C]([C])C(=O)O[C]1[C][C][C]OC1=O;227.0888:[C]([C])[C]([C])C(=O)O[C]1[C][C]([C][O])[C]OC1=O;255.1183:[C]([C])[C]([C])C(=O)O[C]([C]C(=[C])[C][O])C(=O)O[C][C];301.1415:[c]1[c]c([C])c2[C][C](C34[C]OC([C]3c2c1[C])([C](C(=[C])[C]4)[O])[O])[O];403.202:[C]([C])[C]([C])C(=O)O[C][C]1[C][C](C2([C]3c4c([C])[c][c]c([C])c4[C][C](C13[C]O2)[O])[O])[O];417.1789:[C]([C])[C]([C])C(=O)O[C]1[C]C23[C]OC([C]3c4c([C])[c][c]c([C])c4[C][C]2OC1=O)([C][O])[O] 442.1991532999999 CNP0357044 C25H30O7 55.0536:[C4H5+H]+H+;81.0707:[C6H8]+H+;83.0488:[C5H9O-2H]+;91.054:[C7H5+H]+H+;95.0857:[C7H8+2H]+H+;101.0593:[C5H9O2]+;102.063:[C5H9O2]+H+;109.0664:[C7H8O]+H+;111.0438:[C6H6O2]+H+;113.0597:[C6H10O2-H]+;115.0385:[C5H5O3+H]+H+;115.0748:[C6H10O2]+H+;121.1023:[C9H11+H]+H+;129.0549:[C6H7O3+H]+H+;130.058:[C6H7O3+2H]+H+;143.071:[C7H10O3]+H+;197.0769:[C10H12O4]+H+;227.0888:[C11H14O5]+H+;255.1183:[C13H18O5]+H+;301.1415:[C18H20O4]+H+;403.202:[C23H28O6+2H]+H+;417.1789:[C23H28O7]+H+ UHFFFAOYSA FWOOAIUXRZKGDJ 182.5745768278791 55.0536_75.3;81.0707_64.6;83.0488_147.5;91.054_118.3;95.0857_121.4;101.0593_922.2;102.063_63.0;109.0664_86.1;111.0438_676.2;113.0597_90.7;115.0385_83.0;115.0748_152.2;121.1023_76.8;129.0549_999.0;130.058_103.0;143.071_103.0;197.0769_69.2;227.0888_169.1;255.1183_81.5;301.1415_61.5;403.202_66.1;417.1789_69.2 22 33 1926 1926_CNP0357044 0.9375493791402636 0.9114369361151148 InChI=1S/C26H26N4O3/c31-25(29-16-20-8-5-11-33-20)24(13-19-15-27-22-10-4-3-9-21(19)22)30-26(32)23-12-17-6-1-2-7-18(17)14-28-23/h1-11,15,23-24,27-28H,12-14,16H2,(H,29,31)(H,30,32) 1224.0;1860.0;2077.0;405.0;653.0;448.0;448.0;348.0;2037.0;653.0;958.0;765.0;613.0;1201.0;1773.0;1366.0;1529.0;1158.0;1934.0 2 55.0536:[c]([c])[c][C];81.0707:[c]([c])c([C])[c][C];83.0488:[c]1[c][c]oc1[C];91.054:[c]1[c][c][c]c([c]1)[C];115.0385:[c]1[c][c]c2[c][c]nc2[c]1;129.0549:[c]1[c][c]c2c([C])[c]nc2[c]1;130.058:[c]1[c][c]c2c([C])[c]nc2[c]1;133.0511:[c]([c])c1[C][N][C]([C][c]1)[C][O];143.071:[c]1[c][c]c2c([C][C])[c]nc2[c]1;147.065:[c]1[c][c]c([C][C]C(=[N])[O])[c][c]1;159.1023:[c]1[c][c]c2[C][C]([C]=[N])[N][C]c2[c]1;161.0801:[c]1[c][c]c2[C][C]([C][O])[N][C]c2[c]1;197.0769:[c]1[c][c]c2c([C][C]N=C([C])[O])[c]nc2[c]1;217.0658:[c]1[c][c]oc1[C]N=C([C]([C][c][c])N=[C][O])[O];227.0888:[c]1[c][c]c2c([C][C]([C][O])N=C([C])[O])[c]nc2[c]1;255.1183:[c]1[c][c]oc1[C]N=C([C][C]c2[c]nc([c][c])c2[c])[O];301.1415:[c]1[c][c]c([C][C]C(=N[C][C]c2[c]nc3[c][c][c][c]c23)[O])c([c]1)[C];403.202:[c]1[c][c]c2c([C][C](C(=N[C]c3[c][c][c]o3)[O])N=C([C][C][c]c([c][c])[C])[O])[c]nc2[c]1;417.1789:[c]1[c][c]c2c([C][C](C(=N[C]c3[c][c][c]o3)[O])N=C([C]4[C][c]c([c][c])[C][N]4)[O])[c]nc2[c]1 442.200490692 CNP0244928 C26H26N4O3 55.0536:[C4H4+2H]+H+;81.0707:[C6H6+2H]+H+;83.0488:[C5H5O+H]+H+;91.054:[C7H6]+H+;115.0385:[C8H6N-H]+;129.0549:[C9H8N-H]+;130.058:[C9H8N]+;133.0511:[C8H9NO-2H]+;143.071:[C10H9N]+;147.065:[C9H8NO]+H+;159.1023:[C10H9N2+H]+H+;161.0801:[C10H11NO]+;197.0769:[C12H11N2O-2H]+;217.0658:[C11H11N2O3-2H]+;227.0888:[C13H12N2O2-H]+;255.1183:[C15H14N2O2]+H+;301.1415:[C20H19N2O-2H]+;403.202:[C24H23N3O3+H]+H+;417.1789:[C24H24N4O3]+H+ UHFFFAOYSA HUIQEZPEAKRUCY 182.0257944165409 55.0536_75.3;81.0707_64.6;83.0488_147.5;91.054_118.3;115.0385_83.0;129.0549_999.0;130.058_103.0;133.0511_72.2;143.071_103.0;147.065_691.6;159.1023_78.4;161.0801_73.8;197.0769_69.2;217.0658_75.3;227.0888_169.1;255.1183_81.5;301.1415_61.5;403.202_66.1;417.1789_69.2 19 33 1926 1926_CNP0244928 0.9302953634535845 0.9057044580747258 InChI=1S/C26H26N4O3/c1-3-14(2)30-23(31)21-20(12-15-13-27-18-10-6-4-8-16(15)18)29-26(22(21)24(30)32)17-9-5-7-11-19(17)28-25(26)33/h4-11,13-14,20-22,27,29H,3,12H2,1-2H3,(H,28,33) 1224.0;1773.0;2077.0;448.0;448.0;348.0;753.0;653.0;653.0;653.0;1144.0;1244.0;1001.0;1506.0;753.0;1713.0 2 91.054:[c]1[c][c]c([c])[c][c]1;109.0664:c1([C][C][N])[c]n[c][c]1;115.0385:[c]1[c][c]c2[c][c]nc2[c]1;129.0549:[c]1[c][c]c2c([C])[c]nc2[c]1;130.058:[c]1[c][c]c2c([C])[c]nc2[c]1;133.0511:[c]1[c][c]c2c([c]1)N=C([C]2)[O];143.071:[c]1[c][c]c2c([C][C])[c]nc2[c]1;147.065:[c]1[c][c]c2c([c]1)N=C([C]2[N])[O];159.1023:[c]1[c][c]c2c([C][C][N])[c]nc2[c]1;161.0801:[c]1[c][c]c2c([c]1)N=C([C]2[N][C])[O];197.0769:[c]1[c][c]c2c([c]1)N=C(C23[C][C][C]([C])[N]3)[O];227.0888:[c]1[c][c]c2c([c]1)N=C(C23[C]([C][C]([C])[N]3)[C]=O)[O];255.1183:[c]1[c][c]c2c([C][C]3[C]([C]([C]=O)[C][N]3)[C]=O)[c]nc2[c]1;301.1415:[C]([C])[C]([C])N1C([C][C](C1=O)C2(c3[c][c][c][c]c3N=C2[O])[N])=O;403.202:[C]([C])[C]([C])[N]C([C]C1(c2[c][c][c][c]c2N=C1[O])[N][C][C]c3[c]nc([c][c])c3[c][c])=O;417.1789:[C]([C])[C]([C])N1C([C]2[C]([C]c3[c]nc([c][c])[c]3)[N]C4(c5[c][c][c][c]c5N=C4[O])[C]2C1=O)=O 442.200490692 CNP0389979 C26H26N4O3 91.054:[C7H4+2H]+H+;109.0664:[C6H6N2+2H]+H+;115.0385:[C8H6N-H]+;129.0549:[C9H8N-H]+;130.058:[C9H8N]+;133.0511:[C8H5NO+H]+H+;143.071:[C10H9N]+;147.065:[C8H6N2O]+H+;159.1023:[C10H10N2]+H+;161.0801:[C9H7N2O+H]+H+;197.0769:[C12H11N2O-2H]+;227.0888:[C13H11N2O2]+;255.1183:[C15H12N2O2+2H]+H+;301.1415:[C16H17N3O3+H]+H+;403.202:[C24H25N4O2+H]+H+;417.1789:[C24H24N4O3]+H+ UHFFFAOYSA KORZJRHCDXYWAD 180.880944095108 91.054_118.3;109.0664_86.1;115.0385_83.0;129.0549_999.0;130.058_103.0;133.0511_72.2;143.071_103.0;147.065_691.6;159.1023_78.4;161.0801_73.8;197.0769_69.2;227.0888_169.1;255.1183_81.5;301.1415_61.5;403.202_66.1;417.1789_69.2 16 33 1926 1926_CNP0389979 0.9285260055762209 0.870804953241503 InChI=1S/C26H26N4O3/c31-24(16-23-26(33)27-22-11-4-3-10-21(22)25(32)28-23)30-14-12-29(13-15-30)17-19-8-5-7-18-6-1-2-9-20(18)19/h1-11,23H,12-17H2,(H,27,33)(H,28,32) 1224.0;1729.0;1324.0;1509.0;1629.0;753.0;653.0;1101.0;1728.0;1466.0;918.0;1420.0;1001.0;1834.0;1309.0;305.0;2342.0;305.0;1728.0 2 55.0536:[c]([c])[c][C];91.054:[c]1[c][c]c([c])[c][c]1;102.063:[C]([C])([C][O])N=[C][O];109.0664:[C]1[C]N([C][C][N]1)[C][c];111.0438:[C]1[C][N][C][C]N1[C]=O;113.0597:[C]1[C][N][C][C]N1[C]=O;115.0385:[C]([C])(C(=[N])[O])N=[C][O];129.0549:[C]([C]C([N])=O)(C(=[N])[O])[N];130.058:[C]([C][C]=O)([C][O])N=[C][O];133.0511:[c]1[c][c]c(c([c]1)[N])C(=[N])[O];143.071:[C]([C])[N]C([C][C]C(=[N])[O])=O;147.065:[c]1[c][c][c]c([c]1)N=C([C][C])[O];159.1023:[c]1[c][c]c([C]N([C][C])[C][C])[c][c]1;161.0801:[c]1[c][c][c]c([c]1)N=C([C]([C])[N])[O];217.0658:[c]1[c][c]c2c([c]1)N=C([C]([C][C]=O)N=C2[O])[O];255.1183:[c]1[c][c]c([C]N2[C][C]N([C][C]2)C([C][C][C][O])=O)[c][c]1;301.1415:[c]1[c][c]c2c([c]1)N=C([C]([C]C(N3[C][C][N][C][C]3)=O)N=C2[O])[O];403.202:[c]1[c][c]c2[c][c][c]c([C][N][C][C][N]C([C][C]([C][O])N=C(c3[c][c][c][c][c]3)[O])=O)c2[c]1;417.1789:[c]1[c][c]c2c([c]1)N=C([C]([C]C(N3[C][C]N([C][C]3)[C]c4[c][c][c][c]c4[c][c])=O)N=C2[O])[O] 442.200490692 CNP0404523 C26H26N4O3 55.0536:[C4H4+2H]+H+;91.054:[C7H5+H]+H+;102.063:[C4H5NO2+2H]+H+;109.0664:[C6H10N2-H]+;111.0438:[C5H8N2O-H]+;113.0597:[C5H8N2O]+H+;115.0385:[C4H5N2O2+H]+H+;129.0549:[C4H4N3O2+2H]+H+;130.058:[C5H5NO3+2H]+H+;133.0511:[C7H5N2O]+;143.071:[C6H8N2O2+2H]+H+;147.065:[C9H8NO]+H+;159.1023:[C11H13N]+;161.0801:[C9H8N2O]+H+;217.0658:[C11H9N2O3]+;255.1183:[C15H17N2O2-2H]+;301.1415:[C15H17N4O3]+;403.202:[C24H22N3O3+2H]+H+;417.1789:[C24H24N4O3]+H+ UHFFFAOYSA DPRVIEIJLMKGRV 173.91105968479596 55.0536_75.3;91.054_118.3;102.063_63.0;109.0664_86.1;111.0438_676.2;113.0597_90.7;115.0385_83.0;129.0549_999.0;130.058_103.0;133.0511_72.2;143.071_103.0;147.065_691.6;159.1023_78.4;161.0801_73.8;217.0658_75.3;255.1183_81.5;301.1415_61.5;403.202_66.1;417.1789_69.2 19 33 1926 1926_CNP0404523 0.9171203674833481 0.8628336617657079 InChI=1S/C25H30O7/c1-16-14-29-25(13-21(16)31-22(26)11-8-17-6-4-3-5-7-17)24(15-30-24)19-10-9-18(23(27)28-2)12-20(19)32-25/h3-8,11,16,18-21H,9-10,12-15H2,1-2H3 1224.0;1044.0;1056.0;1056.0;612.0;696.0;796.0;1068.0;1044.0;796.0;1056.0;696.0;1056.0;1056.0;1156.0;808.0;708.0;696.0;1392.0;2144.0 2 55.0536:[C][C][C][C];81.0707:[C]1[C][C][C][C][C]1;83.0488:[C][C][C]([C])[C]=O;91.054:[c]1[c][c][c]c([c]1)[C];101.0593:[C]([C])([C])C(=O)O[C];102.063:[C]([C])([C])C(=O)O[C];109.0664:[C]1[C][C]([C][C][C]1)[C]=O;111.0438:[C](=[C])C(=O)O[C][C][C];113.0597:[C][C][C]([C])C(=O)O[C];115.0385:[C]([C])([C][O])[C]O[C]=O;115.0748:[C][C][C]([C])C(=O)O[C];129.0549:[C]([C])([C][O])[C]([C])O[C]=O;130.058:[C]([C])([C][O])[C]([C])O[C]=O;143.071:[C](=[C])C(=O)O[C][C]([C])[C][O];197.0769:[C]1[C][C]([C][C]([C]1[C]2[C]O2)[O])C(=O)O[C];227.0888:[C]1[C][C]([C][C]2[C]1C3([C]O3)[C]([O])O2)C(=O)O[C];255.1183:[C]1[C][C]([C][C]2[C]1C3([C]O3)C([C])(O[C])O2)C(=O)O[C];301.1415:[c]1[c][c][c]c([c]1)[C]=[C]C(=O)O[C]2[C][C](O[C][C]2[C])O[C][C][C];403.202:[c]([c])c([c])[C]=[C]C(=O)O[C]([C][C]1C2([C]O2)[C]3[C][C][C]([C][C]3O1)C(=O)O[C])[C]([C])[C];417.1789:[c]([c])c([c])[C]=[C]C(=O)O[C]1[C]C2(C3([C]O3)[C]4[C][C][C]([C][C]4O2)C(=O)O[C])O[C][C]1[C] 442.1991533 CNP0136194 C25H30O7 55.0536:[C4H7]+;81.0707:[C6H9]+;83.0488:[C5H6O]+H+;91.054:[C7H6]+H+;101.0593:[C5H8O2]+H+;102.063:[C5H8O2+H]+H+;109.0664:[C7H8O]+H+;111.0438:[C6H7O2]+;113.0597:[C6H10O2-H]+;115.0385:[C5H7O3]+;115.0748:[C6H10O2]+H+;129.0549:[C6H9O3]+;130.058:[C6H9O3]+H+;143.071:[C7H9O3+H]+H+;197.0769:[C10H14O4-H]+;227.0888:[C11H14O5]+H+;255.1183:[C13H18O5]+H+;301.1415:[C18H20O4]+H+;403.202:[C23H28O6+2H]+H+;417.1789:[C23H28O7]+H+ UHFFFAOYSA FTFBXBYKTCZEQG 172.31908924129823 55.0536_75.3;81.0707_64.6;83.0488_147.5;91.054_118.3;101.0593_922.2;102.063_63.0;109.0664_86.1;111.0438_676.2;113.0597_90.7;115.0385_83.0;115.0748_152.2;129.0549_999.0;130.058_103.0;143.071_103.0;197.0769_69.2;227.0888_169.1;255.1183_81.5;301.1415_61.5;403.202_66.1;417.1789_69.2 20 33 1926 1926_CNP0136194 0.9262103712324222 0.8496451633243172 InChI=1S/C26H26N4O3/c1-15-23-19(17-10-4-6-12-20(17)28-23)14-22-25(32)30(26(33)29(15)22)21-13-7-5-11-18(21)24(31)27-16-8-2-3-9-16/h4-7,10-13,15-16,22,28H,2-3,8-9,14H2,1H3,(H,27,31) 1224.0;796.0;2037.0;2184.0;696.0;696.0;696.0;915.0;653.0;1001.0;753.0;1001.0;958.0;1266.0;1058.0;753.0;1406.0 2 55.0536:[C]([C][C])[C];83.0488:[c][c][c][c][C][O];91.054:[c]([c][c][c][c][C])[c];115.0385:[c]1[c][c]c2[c][c]nc2[c]1;129.0549:[c]1[c][c]c2c([C])[c]nc2[c]1;130.058:[c]1[c][c]c2c([C])[c]nc2[c]1;133.0511:[c]1[c][c]c(c([c]1)[N])C(=[N])[O];143.071:[c]1[c][c]c2[c]c([C][C])nc2[c]1;147.065:[c]1[c][c]c([c][c]1)C(=N[C][C])[O];159.1023:[c]1[c][c]c2c([C])c([C][C])nc2[c]1;161.0801:[c]1[c][c]c([c][c]1)C(=N[C][C][C])[O];197.0769:[c]1[c][c]c2c3[C][C]([C]=O)[N][C]c3nc2[c]1;217.0658:[c]1[c][c]c(c([c]1)N2C([C]([C])[N]C2=O)=O)[C][O];227.0888:[c]1[c][c]c2c3[C][C]([C]=O)N([C]c3nc2[c]1)[C]=O;301.1415:[C]1[C][C][C]([C]1)N=C(c2[c][c][c][c]c2N3C([C]([C])[N]C3=O)=O)[O];403.202:[c]1[c][c]c2c([C])c([C]([C])[N]C([N]c3[c][c][c][c]c3C(=N[C]([C][C])[C][C])[O])=O)nc2[c]1;417.1789:[C]1[C][C][C]([C]1)N=C(c2[c][c][c][c]c2N3C([C]4[C]c5[c]c([c][c])nc5[C]([C])N4C3=O)=O)[O] 442.200490692 CNP0378230 C26H26N4O3 55.0536:[C4H8-H]+;83.0488:[C5H4O+2H]+H+;91.054:[C7H6]+H+;115.0385:[C8H5N]+;129.0549:[C9H7N]+;130.058:[C9H7N]+H+;133.0511:[C7H5N2O]+;143.071:[C10H9N]+;147.065:[C9H8NO]+H+;159.1023:[C11H11N+H]+H+;161.0801:[C10H10NO]+H+;197.0769:[C12H9N2O]+;217.0658:[C11H8N2O3]+H+;227.0888:[C13H9N2O2+H]+H+;301.1415:[C16H17N3O3+H]+H+;403.202:[C24H25N4O2+H]+H+;417.1789:[C24H24N4O3]+H+ UHFFFAOYSA HPOJRIWDVHTBHH 169.685174802645 55.0536_75.3;83.0488_147.5;91.054_118.3;115.0385_83.0;129.0549_999.0;130.058_103.0;133.0511_72.2;143.071_103.0;147.065_691.6;159.1023_78.4;161.0801_73.8;197.0769_69.2;217.0658_75.3;227.0888_169.1;301.1415_61.5;403.202_66.1;417.1789_69.2 17 33 1926 1926_CNP0378230 0.8983373435011973 0.8412813292663213 InChI=1S/C26H26N4O3/c1-30-16-21(27-24(31)13-17-7-11-22(32-2)12-8-17)15-23(30)26-28-25(29-33-26)20-10-9-18-5-3-4-6-19(18)14-20/h3-12,14,21,23H,13,15-16H2,1-2H3,(H,27,31) 1224.0;1772.0;1772.0;1224.0;808.0;448.0;1001.0;1001.0;2444.0;2122.0;2444.0;2544.0;665.0;2544.0;665.0;1113.0;448.0;1772.0;1780.0;653.0;2034.0 2 55.0536:c([c])([c])[C];81.0707:[c][c]c([c][c])[C];83.0488:[c]([c])c([c])O[C];91.054:[c]1[c]c([c][c][c]1)[C];109.0664:[c]1[c][c][c][c]c1O[C];111.0438:c1([C][N][C])n[c]no1;113.0597:[C]([C][N][C])N=C([C])[O];115.0385:[c]1[c]c([c])[c][c]c1-[c][n];115.0748:c([C]N([C])[C])([n])o[n];129.0549:[c]1[c]c([c])[c][c]c1-c([n])[n];130.058:[c]1[c]c([c])[c][c]c1-c([n])[n];133.0511:[c]1[c]c([c][c][c]1)[C]C(=[N])[O];143.071:[c]([c])c1[c]c([c][c][c]1)-c([n])[n];147.065:[c]1[c]c([c][c]c1O[C])[C][C]=[N];161.0801:[c]1[c]c([c][c][c]1)[C]C(=N[C][C])[O];197.0769:[c]1[c][c]c2[c][c]c([c]c2[c]1)-c3n[c]on3;217.0658:[c]([c])-c1nc([C]2[C][C]([C]N2[C])N=[C][O])on1;255.1183:[c]1[c]c([c][c]c1O[C])[C][C]=N[C]2[C][C]([c]o)N([C])[C]2;301.1415:[c]1[c]c([c][c]c1O[C])[C]C(=N[C]2[C][C](c3n[c]no3)[N][C]2)[O];403.202:[c]([c])c1[c]c([c][c]c1[c])-c2nc([C][C][C]([C])N=C([C]c3[c][c]c([c][c]3)O[C])[O])on2;417.1789:[c]([c])c1[c]c([c][c][c]1)-c2nc([C]3[C][C]([C]N3[C])N=C([C]c4[c][c]c([c][c]4)O[C])[O])on2 442.200490692 CNP0291387 C26H26N4O3 55.0536:[C4H4+2H]+H+;81.0707:[C6H6+2H]+H+;83.0488:[C5H6O]+H+;91.054:[C7H5+H]+H+;109.0664:[C7H7O+H]+H+;111.0438:[C4H4N3O]+H+;113.0597:[C5H9N2O]+;115.0385:[C8H4N]+H+;115.0748:[C4H6N3O+2H]+H+;129.0549:[C8H4N2]+H+;130.058:[C8H4N2+H]+H+;133.0511:[C8H6NO]+H+;143.071:[C9H5N2+H]+H+;147.065:[C9H8NO]+H+;161.0801:[C10H9NO+H]+H+;197.0769:[C12H7N2O+H]+H+;217.0658:[C10H11N4O2-2H]+;255.1183:[C15H17N2O2-2H]+;301.1415:[C15H16N4O3]+H+;403.202:[C24H22N3O3+2H]+H+;417.1789:[C24H24N4O3]+H+ UHFFFAOYSA LLUSLMXBPJUYES 168.01480850690982 55.0536_75.3;81.0707_64.6;83.0488_147.5;91.054_118.3;109.0664_86.1;111.0438_676.2;113.0597_90.7;115.0385_83.0;115.0748_152.2;129.0549_999.0;130.058_103.0;133.0511_72.2;143.071_103.0;147.065_691.6;161.0801_73.8;197.0769_69.2;217.0658_75.3;255.1183_81.5;301.1415_61.5;403.202_66.1;417.1789_69.2 21 33 1926 1926_CNP0291387 0.8945369434564393 0.8397705329598043 InChI=1S/C26H26N4O3/c1-26-22-18(17-10-4-6-12-20(17)28-22)14-15-29(26)25(33)30(24(26)32)21-13-7-5-11-19(21)23(31)27-16-8-2-3-9-16/h4-7,10-13,16,28H,2-3,8-9,14-15H2,1H3,(H,27,31) 1224.0;796.0;2037.0;2141.0;696.0;696.0;696.0;915.0;653.0;1001.0;1406.0;1001.0;958.0;1266.0;1058.0;753.0;1463.0 2 55.0536:[C]([C][C])[C];83.0488:[c][c][c][c][C][O];91.054:[c][c][c][c][c][C][C];115.0385:[c]1[c][c]c2[c][c]nc2[c]1;129.0549:[c]1[c][c]c2c([C])[c]nc2[c]1;130.058:[c]1[c][c]c2c([C])[c]nc2[c]1;133.0511:[c]1[c][c]c(c([c]1)[N])C(=[N])[O];143.071:[c]1[c][c]c2c([C][C])[c]nc2[c]1;147.065:[c]1[c][c]c([c][c]1)C(=N[C][C])[O];159.1023:[c]1[c][c]c2c([C][C][N])[c]nc2[c]1;161.0801:[c]1[c][c]c([c][c]1)C(=N[C][C][C])[O];197.0769:[c]1[c][c]c2c3[C][C][N][C](c3nc2[c]1)[C]=O;217.0658:[c]1[c][c]c(c([c]1)N2C([C]([C])[N]C2=O)=O)[C][O];227.0888:[c]1[c][c]c2c3[C][C]N([C]=O)[C](c3nc2[c]1)[C]=O;301.1415:[C]1[C][C][C]([C]1)N=C(c2[c][c][c][c]c2N3C([C]([C])[N]C3=O)=O)[O];403.202:[C]1[C][C][C]([C]1)N=C(c2[c][c][c][c]c2[N]C(C([C])(c3c([C])c4[c][c][c][c]c4n3)[N])=O)[O];417.1789:[C]1[C][C][C]([C]1)N=C(c2[c][c][c][c]c2N3C(C4([C])c5c([C][C]N4C3=O)[c]c([c][c])n5)=O)[O] 442.200490692 CNP0327141 C26H26N4O3 55.0536:[C4H8-H]+;83.0488:[C5H4O+2H]+H+;91.054:[C7H7]+;115.0385:[C8H5N]+;129.0549:[C9H7N]+;130.058:[C9H7N]+H+;133.0511:[C7H5N2O]+;143.071:[C10H9N]+;147.065:[C9H8NO]+H+;159.1023:[C10H9N2+H]+H+;161.0801:[C10H10NO]+H+;197.0769:[C12H9N2O]+;217.0658:[C11H8N2O3]+H+;227.0888:[C13H9N2O2+H]+H+;301.1415:[C16H17N3O3+H]+H+;403.202:[C24H24N4O2+2H]+H+;417.1789:[C24H24N4O3]+H+ UHFFFAOYSA CDUUQGQQFLCUPS 167.7130828613951 55.0536_75.3;83.0488_147.5;91.054_118.3;115.0385_83.0;129.0549_999.0;130.058_103.0;133.0511_72.2;143.071_103.0;147.065_691.6;159.1023_78.4;161.0801_73.8;197.0769_69.2;217.0658_75.3;227.0888_169.1;301.1415_61.5;403.202_66.1;417.1789_69.2 17 33 1926 1926_CNP0327141 0.8934579344080584 0.8397705329598043 InChI=1S/C26H26N4O3/c1-26-22-20(19-11-4-5-12-21(19)28-22)13-14-29(26)25(33)30(24(26)32)18-10-6-7-16(15-18)23(31)27-17-8-2-3-9-17/h4-7,10-12,15,17,28H,2-3,8-9,13-14H2,1H3,(H,27,31) 1224.0;796.0;2037.0;2141.0;696.0;696.0;696.0;915.0;653.0;1001.0;1406.0;1001.0;958.0;1266.0;1058.0;753.0;1463.0 2 55.0536:[C]([C][C])[C];83.0488:[c]([c])c([c])[C][O];91.054:[c][c][c][c][c][C][C];115.0385:[c]1[c][c]c2[c][c]nc2[c]1;129.0549:[c]1[c][c]c2c([C])[c]nc2[c]1;130.058:[c]1[c][c]c2c([C])[c]nc2[c]1;133.0511:[c]1[c][c]c([c]c1C(=[N])[O])[N];143.071:[c]1[c][c]c2c([C][C])[c]nc2[c]1;147.065:[c]1[c][c][c][c]c1C(=N[C][C])[O];159.1023:[c]1[c][c]c2c([C][C][N])[c]nc2[c]1;161.0801:[c]1[c][c][c][c]c1C(=N[C][C][C])[O];197.0769:[c]1[c][c]c2c3[C][C][N][C](c3nc2[c]1)[C]=O;217.0658:[c]1[c][c]c([c]c1[C][O])N2C([C]([C])[N]C2=O)=O;227.0888:[c]1[c][c]c2c3[C][C]N([C]=O)[C](c3nc2[c]1)[C]=O;301.1415:[C]1[C][C][C]([C]1)N=C(c2[c][c][c]c([c]2)N3C([C]([C])[N]C3=O)=O)[O];403.202:[C]1[C][C][C]([C]1)N=C(c2[c][c][c]c([c]2)[N]C(C([C])(c3c([C])c4[c][c][c][c]c4n3)[N])=O)[O];417.1789:[C]1[C][C][C]([C]1)N=C(c2[c][c][c]c([c]2)N3C(C4([C])c5c([C][C]N4C3=O)[c]c([c][c])n5)=O)[O] 442.200490692 CNP0409260 C26H26N4O3 55.0536:[C4H8-H]+;83.0488:[C5H4O+2H]+H+;91.054:[C7H7]+;115.0385:[C8H5N]+;129.0549:[C9H7N]+;130.058:[C9H7N]+H+;133.0511:[C7H5N2O]+;143.071:[C10H9N]+;147.065:[C9H8NO]+H+;159.1023:[C10H9N2+H]+H+;161.0801:[C10H10NO]+H+;197.0769:[C12H9N2O]+;217.0658:[C11H8N2O3]+H+;227.0888:[C13H9N2O2+H]+H+;301.1415:[C16H17N3O3+H]+H+;403.202:[C24H24N4O2+2H]+H+;417.1789:[C24H24N4O3]+H+ UHFFFAOYSA IQFOYFHVNBPZNH 167.7130828613951 55.0536_75.3;83.0488_147.5;91.054_118.3;115.0385_83.0;129.0549_999.0;130.058_103.0;133.0511_72.2;143.071_103.0;147.065_691.6;159.1023_78.4;161.0801_73.8;197.0769_69.2;217.0658_75.3;227.0888_169.1;301.1415_61.5;403.202_66.1;417.1789_69.2 17 33 1926 1926_CNP0409260 0.8931705571284162 0.8350906593731569 InChI=1S/C24H30N2O4S/c1-24(28)10-11-26(14-16-8-9-18-19(13-16)30-15-29-18)21(20-7-4-12-31-20)22(24)25-23(27)17-5-2-3-6-17/h4,7-9,12-13,17,21-22,28H,2-3,5-6,10-11,14-15H2,1H3,(H,25,27) 1185.0;796.0;1073.0;1158.0;1125.0;1144.0;1324.0;1573.0;1573.0;1473.0;1330.0;1373.0;1373.0;710.0;1473.0;1158.0;896.0;908.0;2032.0 2 55.0536:[C]([C][C])[C];81.0707:[C]1[C][C][C]([C]1)[C];83.0488:[C][C]C([C])([C])[O];91.054:[c]1[c]c([c][c][c]1)[C];102.063:[C]([C])([C]N=[C][O])[O];111.0438:[c]([c])c1c([c])O[C]O1;115.0385:[c]1[c]c([c][c][c]1)[C][N][C];129.0549:[c]1[c]c([c][c][c]1)[C][N][C][C];130.058:[c]1[c]c([c][c][c]1)[C][N][C][C];133.0511:[c]1[c]c([c]c([c]1)O[C])[C][N];147.065:[c]1[c]c([c]c([c]1)O[C])[C][N][C];161.0801:[c]1[c]c([c]c([c]1)O[C])[C][N][C][C];197.0769:[c]1[c][c]sc1[C]2[C]C([C])([C][C][N]2)[O];217.0658:[c]1[c][c]sc1[C][N][C]c2[c][c]c([c][c]2)[O];227.0888:[c]1[c][c]sc1[C][C](C([C])([C][C])[O])N=[C][O];255.1183:[c]1[c][c]sc1[C]2[C](C([C])([C][C]N2[C])[O])N=[C][O];301.1415:[C]1[C][C][C]([C]1)[C]=N[C]2[C](c3[c][c][c]s3)N([C][C]C2([C])[O])[C];403.202:[C]([C])[C]([C][C])C(=N[C]1[C](c2[c][c][c]s2)N([C][C]C1([C])[O])[C]c([c])[c][c]O[C])[O];417.1789:[C]1[C][C][C]([C]1)C(=N[C]2[C](c([c])s)N([C][C]C2([C])[O])[C]c3[c][c]c4c([c]3)O[C]O4)[O] 442.19262844 CNP0016853 C24H30N2O4S 55.0536:[C4H8-H]+;81.0707:[C6H7+H]+H+;83.0488:[C5H9O-2H]+;91.054:[C7H5+H]+H+;102.063:[C4H6NO2+H]+H+;111.0438:[C6H5O2+H]+H+;115.0385:[C8H7N-2H]+;129.0549:[C9H9N-2H]+;130.058:[C9H9N-H]+;133.0511:[C8H7NO]+;147.065:[C9H9NO]+;161.0801:[C10H11NO]+;197.0769:[C10H13NOS+H]+H+;217.0658:[C12H9NOS+H]+H+;227.0888:[C11H14NO2S+2H]+H+;255.1183:[C12H16N2O2S+2H]+H+;301.1415:[C17H23N2OS-2H]+;403.202:[C22H29N2O3S+H]+H+;417.1789:[C22H28N2O4S]+H+ UHFFFAOYSA XWICMILKOZMWRW 166.77845132121476 55.0536_75.3;81.0707_64.6;83.0488_147.5;91.054_118.3;102.063_63.0;111.0438_676.2;115.0385_83.0;129.0549_999.0;130.058_103.0;133.0511_72.2;147.065_691.6;161.0801_73.8;197.0769_69.2;217.0658_75.3;227.0888_169.1;255.1183_81.5;301.1415_61.5;403.202_66.1;417.1789_69.2 19 33 1926 1926_CNP0016853 0.9008716103347452 0.8349766179383634 InChI=1S/C26H26N4O3/c1-26-22-20(19-8-4-5-9-21(19)28-22)14-15-29(26)25(33)30(24(26)32)18-12-10-16(11-13-18)23(31)27-17-6-2-3-7-17/h4-5,8-13,17,28H,2-3,6-7,14-15H2,1H3,(H,27,31) 1224.0;796.0;2141.0;696.0;696.0;696.0;915.0;653.0;1001.0;1406.0;1001.0;958.0;1058.0;1058.0;753.0;1463.0 2 55.0536:[C]([C][C])[C];91.054:[c][c][c][c][c][C][C];115.0385:[c]1[c][c]c2[c][c]nc2[c]1;129.0549:[c]1[c][c]c2c([C])[c]nc2[c]1;130.058:[c]1[c][c]c2c([C])[c]nc2[c]1;133.0511:[c]1[c]c([c][c]c1[N])C([N])=O;143.071:[c]1[c][c]c2c([C][C])[c]nc2[c]1;147.065:[c]1[c]c([c][c][c]1)C([N][C][C])=O;159.1023:[c]1[c][c]c2c([C][C][N])[c]nc2[c]1;161.0801:[C]([C])[C][N]C(c1[c][c][c][c][c]1)=O;197.0769:[c]1[c][c]c2c3[C][C][N][C](c3nc2[c]1)[C]=O;217.0658:[c]1[c]c([c][c]c1N2C([C]([C])[N]C2=O)=O)[C]=O;227.0888:[c]1[c][c]c2c3[C][C]N([C]=O)[C](c3nc2[c]1)[C]=O;301.1415:[C]1[C][C][C]([C]1)[N]C(c2[c][c]c([c][c]2)N3C([C]([C])[N]C3=O)=O)=O;403.202:[C]1[C][C][C]([C]1)[N]C(c2[c][c]c([c][c]2)[N]C(C([C])(c3c([C])c4[c][c][c][c]c4n3)[N])=O)=O;417.1789:[C]1[C][C][C]([C]1)[N]C(c2[c][c]c([c][c]2)N3C(C4([C])c5c([C][C]N4C3=O)[c]c([c][c])n5)=O)=O 442.200490692 CNP0379696 C26H26N4O3 55.0536:[C4H8-H]+;91.054:[C7H7]+;115.0385:[C8H5N]+;129.0549:[C9H7N]+;130.058:[C9H7N]+H+;133.0511:[C7H5N2O]+;143.071:[C10H9N]+;147.065:[C9H8NO]+H+;159.1023:[C10H9N2+H]+H+;161.0801:[C10H10NO]+H+;197.0769:[C12H9N2O]+;217.0658:[C11H7N2O3+H]+H+;227.0888:[C13H9N2O2+H]+H+;301.1415:[C16H17N3O3+H]+H+;403.202:[C24H24N4O2+2H]+H+;417.1789:[C24H24N4O3]+H+ UHFFFAOYSA HXLDEOXBWOAUCV 166.7556757654499 55.0536_75.3;91.054_118.3;115.0385_83.0;129.0549_999.0;130.058_103.0;133.0511_72.2;143.071_103.0;147.065_691.6;159.1023_78.4;161.0801_73.8;197.0769_69.2;217.0658_75.3;227.0888_169.1;301.1415_61.5;403.202_66.1;417.1789_69.2 16 33 1926 1926_CNP0379696 0.889016708589002 0.8311333589787578 InChI=1S/C25H30O7/c1-14-18-5-7-23(2)22(15-6-8-30-13-15)31-21(28)12-25(14,23)32-19-11-17(26)9-16(24(18,19)3)10-20(27)29-4/h6,8,13,16,18-19,22H,1,5,7,9-12H2,2-4H3 696.0;1392.0;1392.0;1044.0;1392.0;696.0;796.0;1056.0;1056.0;1256.0;1156.0;1492.0;1404.0;1604.0;696.0;796.0;696.0;1604.0;808.0;696.0;1508.0 2 55.0536:[C]([C])[C][C];81.0707:[C](=[C])[C]([C])[C][C];83.0488:[C]([C]C([C])=O)[C];95.0857:[C][C][C]([C]=[C])[C][C];101.0593:[C]([C])[C]C(=O)O[C];102.063:[C]([C])[C]C(=O)O[C];109.0664:[C]1[C]C([C][C][C]1[C])=O;111.0438:[C]([C]C([C])=O)[C][C]=O;113.0597:[C]([C]C([C])=O)[C][C]=O;115.0385:[C]([C][C]=O)[C]C(=O)[O];115.0748:[C]([C]C(=O)O[C])[C][C];121.1023:[C]1[C][C]C(=[C])[C]([C])[C]1[C];123.1161:[C]1[C][C]C(=[C])[C]([C])[C]1[C];129.0549:[C]([C][C]=O)[C]C(=O)O[C];130.058:[C]([C][C]=O)[C]C(=O)O[C];143.071:[C]([C]C([C])=O)[C]C(=O)O[C];159.1023:[C]([C]C(=O)O[C])[C]([C])[C]([C])[O];197.0769:[C]1([C]C([C][C]([C]1[C])[O])=O)[C]C(=O)O[C];301.1415:[C]1[C][C]2C(=[C])C3([C]C(=O)O[C](c4[c][c]o[c]4)C13[C])O[C][C]2[C];403.202:[C]1[C][C]2[C]C3([C]C(=O)O[C](c4[c][c]o[c]4)C13[C])O[C]([C])C2([C])[C]([C])[C]C(=O)O[C];417.1789:[C]1[C][C]C2([C])[C]([C]C([C][C]2O[C]3[C]C(=O)O[C](c4[c][c]o[c]4)C13[C])=O)[C]C(=O)O[C] 442.1991532999999 CNP0080572 C25H30O7 55.0536:[C4H6]+H+;81.0707:[C6H8]+H+;83.0488:[C5H7O]+;95.0857:[C7H10]+H+;101.0593:[C5H8O2]+H+;102.063:[C5H8O2+H]+H+;109.0664:[C7H9O]+;111.0438:[C6H6O2]+H+;113.0597:[C6H6O2+2H]+H+;115.0385:[C5H5O3+H]+H+;115.0748:[C6H9O2+H]+H+;121.1023:[C9H12]+H+;123.1161:[C9H12+2H]+H+;129.0549:[C6H8O3]+H+;130.058:[C6H8O3+H]+H+;143.071:[C7H10O3]+H+;159.1023:[C8H12O3+2H]+H+;197.0769:[C10H14O4-H]+;301.1415:[C18H20O4]+H+;403.202:[C23H28O6+2H]+H+;417.1789:[C23H28O7]+H+ UHFFFAOYSA VWYZCCYUYNSMPW 165.9881270327284 55.0536_75.3;81.0707_64.6;83.0488_147.5;95.0857_121.4;101.0593_922.2;102.063_63.0;109.0664_86.1;111.0438_676.2;113.0597_90.7;115.0385_83.0;115.0748_152.2;121.1023_76.8;123.1161_89.1;129.0549_999.0;130.058_103.0;143.071_103.0;159.1023_78.4;197.0769_69.2;301.1415_61.5;403.202_66.1;417.1789_69.2 21 33 1926 1926_CNP0080572 0.8997793313449616 0.8166090317208003 InChI=1S/C23H28ClN5O2/c24-18-5-1-3-16(9-18)12-26-19-10-21-23(31)28-14-20(29(21)15-19)6-7-22(30)27-13-17-4-2-8-25-11-17/h1-5,8-9,11,19-21,26H,6-7,10,12-15H2,(H,27,30)(H,28,31)/p+1 1224.0;958.0;1729.0;1323.0;643.0;713.0;915.0;1015.0;1729.0;908.0;1774.0;1058.0;1774.0;1013.0;2035.0;1549.0;1378.0;1877.0;1213.0;1158.0;1324.0 2 55.0536:[C][C][C][C];81.0707:[c]([c][c])c([c])[C];83.0488:[C]([C][C][C])[C][O];91.054:[c]1[c][c][c][c]c1[C];109.0664:[c]1[c][c][n+][c]c1[C][N];111.0438:[C]1[C][C](C(=[N])[O])[N][C]1;113.0597:[C]1[C][C](C(=[N])[O])[N][C]1;115.0385:c([c])([c]c([c])Cl)[C];130.058:[c]1[c][c][n+][c]c1[C]N=[C][C];133.0511:[c]([c][c])c([c])[C]N=C([C])[O];143.071:[C]([C][C][C]N=[C][O])C(=[N])[O];147.065:[c]([c][c])c([c])[C]N=C([C][C])[O];159.1023:[c]1[c][c][n+][c]c1[C]N=[C][C][C][C];161.0801:[c]([c])c([c])[C]N=C([C][C][C][C])[O];197.0769:[c]1[c][c]c([c]c1[C][N][C][C][N][C])Cl;217.0658:[c]1[c][c]c([c]c1[C][N][C]2[C][C]([C])[N][C]2)Cl;227.0888:[c]([c][c]Cl)[C][N][C]1[C][C](C(=N[C])[O])[N][C]1;255.1183:[c]1[c][c][n+][c]c1[C]N=[C][C][C][C]2[C]N=C([C]([C])[N]2)[O];301.1415:[c]1[c][c][n+][c]c1[C]N=C([C][C][C]2[C]N=C([C]([C][C][N])[N]2)[O])[O];403.202:[c]1[c][c]c([c]c1[C][N][C]2[C][C]3C(=N[C][C]([C][C]C(=N[C][c][c][c])[O])N3[C]2)[O])Cl;417.1789:[c]1[c][c][n+][c]c1[C]N=C([C][C][C]2[C]N=C([C]3[C][C]([C]N23)[N][C]c([c])[c][c]Cl)[O])[O] 442.20042926809 CNP0142547 C23H29ClN5O2+ 55.0536:[C4H7]+;81.0707:[C6H6+2H]+H+;83.0488:[C5H8O-H]+;91.054:[C7H6]+H+;109.0664:[C6H7N2+H]+H+;111.0438:[C5H7N2O]+;113.0597:[C5H7N2O+H]+H+;115.0385:[C6H5Cl+2H]+H+;130.058:[C8H8N2-2H]+;133.0511:[C8H9NO-2H]+;143.071:[C6H9N2O2+H]+H+;147.065:[C9H11NO-2H]+;159.1023:[C10H11N2]+;161.0801:[C10H13NO-2H]+;197.0769:[C10H11ClN2+2H]+H+;217.0658:[C12H11ClN2-H]+;227.0888:[C10H13ClN3O]+H+;255.1183:[C14H17N4O-2H]+;301.1415:[C15H21N5O2-2H]+;403.202:[C21H26ClN4O2+H]+H+;417.1789:[C21H27ClN5O2]+H+ UHFFFAOYSA QNZQBTQWGSLUHM 163.08743022888325 55.0536_75.3;81.0707_64.6;83.0488_147.5;91.054_118.3;109.0664_86.1;111.0438_676.2;113.0597_90.7;115.0385_83.0;130.058_103.0;133.0511_72.2;143.071_103.0;147.065_691.6;159.1023_78.4;161.0801_73.8;197.0769_69.2;217.0658_75.3;227.0888_169.1;255.1183_81.5;301.1415_61.5;403.202_66.1;417.1789_69.2 21 33 1926 1926_CNP0142547 0.8947859472586701 0.7871000002699603 InChI=1S/C26H26N4O3/c1-17(31)27-22-9-7-19(8-10-22)23-11-12-24-20-13-18(15-30(24)25(23)32)14-29(16-20)26(33)28-21-5-3-2-4-6-21/h2-12,18,20H,13-16H2,1H3,(H,27,31)(H,28,33) 1224.0;1349.0;1670.0;1465.0;1977.0;808.0;1113.0;1013.0;448.0;1156.0;753.0;796.0;1309.0;653.0;1363.0;1406.0 2 55.0536:[C]([C][C])[C];81.0707:[c]([c])[c][C]([C])[C];91.054:[c]1[c]c([c][c][c]1)-[c];111.0438:c([c])([c])N=C([N][C])[O];115.0385:[c]1[c][c][c][c]c1N=[C][C];129.0549:[c]1[c][c][c]c([c]1)N=[C][N][C];130.058:[c]1[c][c][c]c([c]1)N=[C][N][C];133.0511:[c]1[c][c][c][c]c1N=C([C])[O];143.071:[c]1[c]c([c][c]c1N=[C][C])-[c][c];147.065:[c]1[c][c][c]c([c]1)N=C([N][C])[O];161.0801:[c]1[c]c([c][c]c1N=C([C])[O])-[c][c];197.0769:[c]1[c]c([c][c]c1[N])-c2[c][c][c]n([C])c2=O;227.0888:[c]1[c]c([c][c]c1N=C([C])[O])-c2[c][c][c]nc2=O;255.1183:[c]1[c]c([c][c]c1N=C([C])[O])-c([c][c][c][C]([C])[C])c=O;403.202:[c]1[c][c][c]c([c]1)N=C(N([C])[C][C]([C])[c][c][c]c(-c2[c][c]c([c][c]2)N=C([C])[O])c=O)[O];417.1789:[c]([c])c([c])N=C(N1[C][C]2[C][C]([C]1)c3[c][c]c(-c4[c][c]c([c][c]4)N=C([C])[O])c(n3[C]2)=O)[O] 442.200490692 CNP0039348 C26H26N4O3 55.0536:[C4H6]+H+;81.0707:[C6H7+H]+H+;91.054:[C7H4+2H]+H+;111.0438:[C5H5N2O+H]+H+;115.0385:[C8H6N-H]+;129.0549:[C8H6N2-H]+;130.058:[C8H6N2]+;133.0511:[C8H8NO-H]+;143.071:[C10H7N+H]+H+;147.065:[C8H8N2O-H]+;161.0801:[C10H9NO+H]+H+;197.0769:[C12H8N2O]+H+;227.0888:[C13H10N2O2]+H+;255.1183:[C16H15NO2+H]+H+;403.202:[C24H23N3O3+H]+H+;417.1789:[C24H24N4O3]+H+ UHFFFAOYSA NCCJVTXZIHFCQN 157.19409336764434 55.0536_75.3;81.0707_64.6;91.054_118.3;111.0438_676.2;115.0385_83.0;129.0549_999.0;130.058_103.0;133.0511_72.2;143.071_103.0;147.065_691.6;161.0801_73.8;197.0769_69.2;227.0888_169.1;255.1183_81.5;403.202_66.1;417.1789_69.2 16 33 1926 1926_CNP0039348 0.866467062340767 0.7777044882995107 InChI=1S/C23H30N4O3S/c1-30-13-9-10-16-15(11-13)14-5-4-6-17(21(14)25-16)24-20(28)8-3-2-7-19-22-18(12-31-19)26-23(29)27-22/h9-11,17-19,22,25H,2-8,12H2,1H3,(H,24,28)(H2,26,27,29) 796.0;1630.0;1161.0;1838.0;892.0;992.0;958.0;958.0;1058.0;1256.0;958.0;796.0;1158.0;796.0;1115.0;713.0;808.0;1844.0;1681.0 2 55.0536:[C]([C][C])[C];81.0707:[C]1[C][C][C][c][c]1;83.0488:[C]([C][C])[C][C][O];109.0664:[C]1[C][C][C](c([c]1)[n])[N];111.0438:[C]1([C])[C]([C])[N]C(=N1)[O];113.0597:[C]1([C])[C]([C])[N]C(=N1)[O];115.0385:[C]1[C]S[C]([C])[C]1[N];129.0549:[C]([C])[C]1[C]([C][C]S1)[N];130.058:[C]([C])[C]1[C]([C][C]S1)[N];133.0511:[c]1[c]c([c]c2[c][c]nc12)[O];143.071:[C][C][C][C]1[C]([C][C]S1)[N];147.065:[c]1[c]c([c]c2[c][c]nc12)O[C];159.1023:[C]([C][C][C]1[C]([C][C]S1)[N])[C];161.0801:[c]1[c]c([c]c2c([C])[c]nc12)O[C];197.0769:[C]([C][C][C]1[C]([C][C]S1)[N])[C]C(=[N])[O];227.0888:[C]([C][C][C]1[C]2[C]([C]S1)N=C([N]2)[O])[C][C][O];255.1183:[C]1[C][C][C](c2c1c3[c]c([c][c]c3n2)[O])N=C([C][C])[O];301.1415:[C]([C][C][C][S])[C]C(=N[C]1[C][C][C]c2c([c])c([c][c])nc21)[O];403.202:[C]([C][C][C]([C][N][C][O])[S])[C]C(=N[C]([C][C])c1c([C])c2[c]c([c][c]c2n1)O[C])[O] 442.20386182 CNP0409359 C23H30N4O3S 55.0536:[C4H8-H]+;81.0707:[C6H7+H]+H+;83.0488:[C5H9O-2H]+;109.0664:[C6H8N2]+H+;111.0438:[C5H7N2O]+;113.0597:[C5H7N2O+H]+H+;115.0385:[C5H8NS]+H+;129.0549:[C6H10NS]+H+;130.058:[C6H10NS+H]+H+;133.0511:[C8H4NO+2H]+H+;143.071:[C7H12NS]+H+;147.065:[C9H7NO+H]+H+;159.1023:[C8H14NS+2H]+H+;161.0801:[C10H9NO+H]+H+;197.0769:[C9H15N2OS-2H]+;227.0888:[C10H16N2O2S-H]+;255.1183:[C15H16N2O2-H]+;301.1415:[C17H21N2OS]+;403.202:[C21H27N3O3S+H]+H+ UHFFFAOYSA CBHAAIFAQOMMAF 155.3176875927579 55.0536_75.3;81.0707_64.6;83.0488_147.5;109.0664_86.1;111.0438_676.2;113.0597_90.7;115.0385_83.0;129.0549_999.0;130.058_103.0;133.0511_72.2;143.071_103.0;147.065_691.6;159.1023_78.4;161.0801_73.8;197.0769_69.2;227.0888_169.1;255.1183_81.5;301.1415_61.5;403.202_66.1 19 33 1926 1926_CNP0409359 0.8718710180235388 0.7713143126958386 InChI=1S/C24H36Cl2O3/c1-13-10-19-17-11-20(25)24(26)12-16(29-15(3)28)6-9-23(24,5)18(17)7-8-22(19,4)21(13)14(2)27/h13,16-21H,6-12H2,1-5H3 1044.0;1492.0;796.0;1639.0;1044.0;1144.0;696.0;796.0;1592.0;796.0;1492.0;696.0;1244.0;1044.0;1056.0;1056.0;1156.0;1592.0;1056.0;1492.0;1034.0;1144.0;1392.0 2 55.0536:[C]([C])([C])[C];81.0707:[C]([C])[C]([C])[C][C];83.0488:[C]([C])[C]C([C])=O;85.1015:[C]([C])([C])[C][C][C];95.0857:[C]1([C])[C][C][C]([C])[C]1;97.1012:[C]1([C])[C][C][C]([C])[C]1;101.0593:C([C])(=O)O[C]([C])[C];102.063:C([C])(=O)O[C]([C])[C];109.0664:[C]([C])([C][C])[C]C([C])=O;113.0597:[C][C][C]([C])OC([C])=O;115.0385:[C]([C])[C]([C])[C]([C])Cl;115.0748:[C][C][C]([C])OC([C])=O;121.1023:[C]([C])C1([C])[C][C][C]([C])[C]1;123.1161:[C]([C])C1([C])[C][C][C]([C])[C]1;129.0549:[C]1[C][C][C][C]([C]1[C])Cl;130.058:[C]1[C][C][C][C]([C]1[C])Cl;147.065:[C]1[C][C]([C][C]([C]1[C])Cl)[O];159.1023:[C]1[C][C][C]([C][C]Cl)[C][C]1[C];217.0658:[C]1[C][C][C]C2([C]([C][C][C]C12[C])Cl)Cl;227.0888:[C]1[C][C]([C][C](C1([C])[C][C][C])Cl)OC([C])=O;255.1183:[C]1[C][C]([C]C2([C][C][C][C]([C])C12[C])Cl)OC([C])=O;301.1415:[C]1[C][C]2[C]([C][C]([C](C2([C])[C])Cl)Cl)[C]3[C][C]([C])[C]C13[C];333.2484:[C]([C][C]OC([C])=O)[C]([C])[C]([C])[C]([C])[C]1[C][C]([C])[C](C([C])=O)C1([C])[C] 442.204150372 CNP0365821 C24H36Cl2O3 55.0536:[C4H7]+;81.0707:[C6H10-H]+;83.0488:[C5H8O-H]+;85.1015:[C6H10+2H]+H+;95.0857:[C7H11]+;97.1012:[C7H11+H]+H+;101.0593:[C5H8O2]+H+;102.063:[C5H8O2+H]+H+;109.0664:[C7H11O-2H]+;113.0597:[C6H10O2-H]+;115.0385:[C6H9Cl-H]+;115.0748:[C6H10O2]+H+;121.1023:[C9H15-2H]+;123.1161:[C9H15]+;129.0549:[C7H10Cl]+;130.058:[C7H10Cl]+H+;147.065:[C7H10ClO+H]+H+;159.1023:[C9H13Cl+2H]+H+;217.0658:[C11H15Cl2]+;227.0888:[C12H17ClO2-H]+;255.1183:[C14H20ClO2]+;301.1415:[C17H25Cl2+H]+H+;333.2484:[C21H33O3]+ UHFFFAOYSA PYBGGSNABBXWHO 154.04148652537796 55.0536_75.3;81.0707_64.6;83.0488_147.5;85.1015_73.8;95.0857_121.4;97.1012_86.1;101.0593_922.2;102.063_63.0;109.0664_86.1;113.0597_90.7;115.0385_83.0;115.0748_152.2;121.1023_76.8;123.1161_89.1;129.0549_999.0;130.058_103.0;147.065_691.6;159.1023_78.4;217.0658_75.3;227.0888_169.1;255.1183_81.5;301.1415_61.5;333.2484_89.1 23 33 1926 1926_CNP0365821 0.9147975400648325 0.7689009343679922 InChI=1S/C25H30O7/c1-13(2)5-10-16-22(29)17(11-20(28)25(3,4)31)24-21(23(16)30)18(27)12-19(32-24)14-6-8-15(26)9-7-14/h5-9,19-20,26,28-31H,10-12H2,1-4H3 348.0;1224.0;1224.0;908.0;1268.0;1784.0;1572.0;448.0;1324.0;1932.0;2132.0;1224.0;1572.0;1572.0;1324.0;1772.0;1772.0;1156.0;1520.0;1168.0;2020.0 2 55.0536:C([C])([C])=[C];81.0707:[C]([C]=C([C])[C])[c];83.0488:[C]([C])C([C])([C])[O];91.054:[c]1[c]c([c][c][c]1)[C];95.0857:[C]([C]=C([C])[C])[c][c];101.0593:[c][C][C]([C]([C])[O])[O];102.063:[C]([C])(C([C])([C])[O])[O];109.0664:[C]([C]=C([C])[C])[c][c][O];111.0438:[c]([c][c][C]([C])[O])[c][O];113.0597:[c]([c][c][C]([C])[O])[c][O];115.0748:[c][C][C](C([C])([C])[O])[O];129.0549:[c]([C][C]([C]([C])[O])[O])[c][O];130.058:[c]([C][C]([C]([C])[O])[O])[c][O];143.071:[c]([C][C](C([C])([C])[O])[O])[c][O];159.1023:[c]([C][C](C([C])([C])[O])[O])c([c])[O];197.0769:c([C])(c([c][C][C](C([C])([C])[O])[O])[O])[c][O];227.0888:c1([C][C](C([C])([C])[O])[O])c([c]c([c]c1[O])[O])[O];255.1183:[C]([C])c1c(c([C][C](C([C])([C])[O])[O])c([c]c1[O])[O])[O];301.1415:[C]([C]=C([C])[C])c1c(c([C][C]C([C])([C])[O])[c]c(C([C])=O)c1[O])[O];403.202:[c]([c][c][C]([C])Oc1c([C][C](C([C])([C])[O])[O])c(c([C][C]=C([C])[C])c([c]1)[O])[O])c([c])[O];417.1789:[c]([c][c][C]1[C]C(c2c(c([C][C]=C([C])[C])c(c([C][C](C([C])([C])[O])[O])c2O1)[O])[O])=O)[c][O] 442.1991533 CNP0212160 C25H30O7 55.0536:[C4H7]+;81.0707:[C6H9]+;83.0488:[C5H9O-2H]+;91.054:[C7H4+2H]+H+;95.0857:[C7H8+2H]+H+;101.0593:[C5H8O2]+H+;102.063:[C5H11O2-H]+;109.0664:[C7H10O-H]+;111.0438:[C6H6O2]+H+;113.0597:[C6H6O2+2H]+H+;115.0748:[C6H11O2]+;129.0549:[C6H9O3]+;130.058:[C6H9O3]+H+;143.071:[C7H12O3-H]+;159.1023:[C8H12O3+2H]+H+;197.0769:[C10H15O4-2H]+;227.0888:[C11H13O5+H]+H+;255.1183:[C13H16O5+2H]+H+;301.1415:[C18H22O4-H]+;403.202:[C23H29O6+H]+H+;417.1789:[C23H28O7]+H+ UHFFFAOYSA HSPZURODGUDKAX 153.55950352694217 55.0536_75.3;81.0707_64.6;83.0488_147.5;91.054_118.3;95.0857_121.4;101.0593_922.2;102.063_63.0;109.0664_86.1;111.0438_676.2;113.0597_90.7;115.0748_152.2;129.0549_999.0;130.058_103.0;143.071_103.0;159.1023_78.4;197.0769_69.2;227.0888_169.1;255.1183_81.5;301.1415_61.5;403.202_66.1;417.1789_69.2 21 33 1926 1926_CNP0212160 0.8578035279864199 0.7365138121344287 InChI=1S/C25H30O7/c1-8-12(3)22(27)30-17-11-15(6)18-16(26)10-14(5)19(18)21-20(17)25(7,24(29)31-21)32-23(28)13(4)9-2/h8-10,17,19-21H,11H2,1-7H3 348.0;1060.0;360.0;460.0;1492.0;796.0;696.0;1156.0;1639.0;1520.0;696.0;1156.0;1416.0;1060.0 2 55.0536:[C]([C])=[C][C];83.0488:[C]([C])=C([C])[C]=O;101.0593:[C]([C])=C([C])C(=O)[O];109.0664:[C]([C])=[C]C([C]=[C][C])=O;111.0438:[C]([C])=C([C])C(=O)O[C];113.0597:[C]([C])=C([C])C(=O)O[C];115.0385:[C]1[C]C([C])(C(=O)O1)[O];121.1023:C1([C])=[C][C]C(=C([C])[C])[C]1;129.0549:[C]([C])C(=O)O[C]([C])[C]=O;197.0769:[C]([C])=C([C])C(=O)OC1([C])[C][C]OC1=O;227.0888:[C]([C])=C([C])C(=O)OC1([C])[C]([C][O])[C]OC1=O;301.1415:[C]([C])=C([C])C(=O)OC([C])([C][C][C]1C([C])=[C]C(C1=[C][C])=O)[C]=O;403.202:[C]([C])=C([C])C(=O)O[C]1[C]C([C])=[C][C]([C][C])[C]2[C]1C([C])(C(=O)O2)OC(C([C])=[C][C])=O;417.1789:[C]([C])=C([C])C(=O)O[C]1[C]C([C])=C(C([C])=O)[C][C]2[C]1C([C])(C(=O)O2)OC(C([C])=[C][C])=O 442.1991533 CNP0137560 C25H30O7 55.0536:[C4H7]+;83.0488:[C5H7O]+;101.0593:[C5H7O2+H]+H+;109.0664:[C7H7O+H]+H+;111.0438:[C6H8O2-H]+;113.0597:[C6H8O2]+H+;115.0385:[C5H5O3+H]+H+;121.1023:[C9H10+2H]+H+;129.0549:[C6H6O3+2H]+H+;197.0769:[C10H12O4]+H+;227.0888:[C11H13O5+H]+H+;301.1415:[C18H20O4]+H+;403.202:[C23H29O6+H]+H+;417.1789:[C23H27O7+H]+H+ UHFFFAOYSA SRYAYZOSNMNVNQ 147.0913745540722 55.0536_75.3;83.0488_147.5;101.0593_922.2;109.0664_86.1;111.0438_676.2;113.0597_90.7;115.0385_83.0;121.1023_76.8;129.0549_999.0;197.0769_69.2;227.0888_169.1;301.1415_61.5;403.202_66.1;417.1789_69.2 14 33 1926 1926_CNP0137560 0.8699076631579626 0.7365138121344287 InChI=1S/C25H30O7/c1-8-13(4)23(28)32-25(7)21-17(30-18(27)9-12(2)3)11-15(6)19-16(26)10-14(5)20(19)22(21)31-24(25)29/h8-10,17,20-22H,11H2,1-7H3 348.0;1060.0;360.0;460.0;1492.0;796.0;696.0;1156.0;1639.0;1520.0;696.0;1156.0;1416.0;1060.0 2 55.0536:C([C])([C])=[C];83.0488:C([C])([C])=[C][C]=O;101.0593:C([C])([C])=[C]C(=O)[O];109.0664:[C]([C])=[C]C([C]=[C][C])=O;111.0438:C([C])([C])=[C]C(=O)O[C];113.0597:C([C])([C])=[C]C(=O)O[C];115.0385:[C]1[C]C([C])(C(=O)O1)[O];121.1023:C1([C])=[C][C]C(=C([C])[C])[C]1;129.0549:[C]([C])C(=O)O[C]([C])[C]=O;197.0769:[C]([C])=C([C])C(=O)OC1([C])[C][C]OC1=O;227.0888:[C]([C])=C([C])C(=O)OC1([C])[C]([C][O])[C]OC1=O;301.1415:[C]([C])=C([C])C(=O)OC([C])([C][C][C]1C([C])=[C]C(C1=[C][C])=O)[C]=O;403.202:[C]([C])=C([C])C(=O)OC1([C])[C]2[C]([C]C([C])=[C][C]([C][C])[C]2OC1=O)OC([C]=C([C])[C])=O;417.1789:[C]([C])=C([C])C(=O)OC1([C])[C]2[C]([C]C([C])=C(C([C])=O)[C][C]2OC1=O)OC([C]=C([C])[C])=O 442.1991533 CNP0285079 C25H30O7 55.0536:[C4H7]+;83.0488:[C5H7O]+;101.0593:[C5H7O2+H]+H+;109.0664:[C7H7O+H]+H+;111.0438:[C6H8O2-H]+;113.0597:[C6H8O2]+H+;115.0385:[C5H5O3+H]+H+;121.1023:[C9H10+2H]+H+;129.0549:[C6H6O3+2H]+H+;197.0769:[C10H12O4]+H+;227.0888:[C11H13O5+H]+H+;301.1415:[C18H20O4]+H+;403.202:[C23H29O6+H]+H+;417.1789:[C23H27O7+H]+H+ UHFFFAOYSA ABWXQIUJQVCZGH 147.0913745540722 55.0536_75.3;83.0488_147.5;101.0593_922.2;109.0664_86.1;111.0438_676.2;113.0597_90.7;115.0385_83.0;121.1023_76.8;129.0549_999.0;197.0769_69.2;227.0888_169.1;301.1415_61.5;403.202_66.1;417.1789_69.2 14 33 1926 1926_CNP0285079 0.8699076631579626 0.7348922652859733 InChI=1S/C26H26N4O3/c31-25(19-10-11-19)28-21-14-32-24-22(15-33-23(21)24)30-26-27-13-12-20(29-26)18-8-6-17(7-9-18)16-4-2-1-3-5-16/h1-9,12-13,19,21-24H,10-11,14-15H2,(H,28,31)(H,27,29,30) 1224.0;1630.0;1324.0;1101.0;1113.0;1244.0;710.0;610.0;1573.0;810.0;1529.0;1156.0;1168.0;1018.0;1574.0;1161.0;1224.0;1225.0 2 83.0488:[c]([c])nc([n])[N];91.054:[c]1[c][c][c]c([c]1)-[c];101.0593:[C]1[C]O[C][C]1O[C];102.063:[C]1([C]O[C][C]1[O])[N];109.0664:[c]1[c][c]nc(n1)[N][C];111.0438:[C]1[C]O[C]2[C][C]O[C]12;113.0597:[C]1[C]O[C]2[C][C]O[C]12;115.0385:[c]1[c][c][c][c]c1-c([c])[n];115.0748:[C]1[C]O[C]2[C][C]O[C]12;129.0549:[c]([c])c([c])-c1[c][c]n[c]n1;130.058:[C]1([C]O[C][C]1[O])N=[C][O];133.0511:[C]1[C][C]1[C]=N[C]2[C]O[C][C]2;143.071:[C]1([C]O[C]2[C]([C]O[C]12)[N])[N];197.0769:[C]1([C]O[C]2[C]([C]O[C]12)[N][c][n])N=[C][O];217.0658:[c]1[c][c]nc(n1)[N][C]2[C]O[C]3[C]([C]O[C]23)[N];301.1415:[C]1[C][C]1C(=N[C]2[C]O[C]3[C]([C]O[C]23)[N]c4n[c][c]c(-[c])n4)[O];403.202:[c]1[c][c][c]c([c]1)-c2[c][c]c([c][c]2)-[c]n[c][N][C]3[C]O[C]4[C]([C]O[C]34)N=C([C]5[C][C]5)[O];417.1789:[c]([c])c([c])-c1[c][c]c([c][c]1)-c2[c][c]nc(n2)[N][C]3[C]O[C]4[C]([C]O[C]34)N=C([C]5[C][C]5)[O] 442.200490692 CNP0411686 C26H26N4O3 83.0488:[C3H3N3+H]+H+;91.054:[C7H5+H]+H+;101.0593:[C5H7O2+H]+H+;102.063:[C4H6NO2+H]+H+;109.0664:[C5H4N3+2H]+H+;111.0438:[C6H8O2-H]+;113.0597:[C6H8O2]+H+;115.0385:[C8H5N]+;115.0748:[C6H8O2+2H]+H+;129.0549:[C8H5N2]+;130.058:[C5H6NO3+H]+H+;133.0511:[C8H8NO-H]+;143.071:[C6H9N2O2+H]+H+;197.0769:[C8H10N3O3]+H+;217.0658:[C10H11N4O2-2H]+;301.1415:[C15H17N4O3]+;403.202:[C24H24N3O3]+H+;417.1789:[C24H24N4O3]+H+ UHFFFAOYSA WWXKFRDVUQFJDQ 146.7675305868397 83.0488_147.5;91.054_118.3;101.0593_922.2;102.063_63.0;109.0664_86.1;111.0438_676.2;113.0597_90.7;115.0385_83.0;115.0748_152.2;129.0549_999.0;130.058_103.0;133.0511_72.2;143.071_103.0;197.0769_69.2;217.0658_75.3;301.1415_61.5;403.202_66.1;417.1789_69.2 18 33 1926 1926_CNP0411686 0.858553725162715 0.7328488789812432 InChI=1S/C25H30O7/c1-13-16-12-22(7)14(2)24(18(27)30-15(3)25(24,29)19(28)32-22)21(16,6)10-11-23(13)9-8-17(26)31-20(23,4)5/h8-9,15,29H,2,10-12H2,1,3-7H3 696.0;1656.0;1404.0;1604.0;1668.0;1768.0;1060.0;1416.0;796.0;696.0;1392.0;1668.0;1768.0;1404.0;1504.0;1404.0;1404.0;1056.0;1072.0 2 55.0536:[C][C][C][C];81.0707:[C]([C])=[C][C][C][C];83.0488:[C](=[C][C]=O)[C][C];95.0857:[C]([C])[C]([C])[C]([C])[C];97.1012:[C]([C])[C]([C])[C]([C])[C];101.0593:C([C])(=O)O[C]([C])[C];109.0664:[C](=[C][C]=O)[C][C]([C])[C];111.0438:[C]=[C]C(=O)O[C]([C])[C];113.0597:[C]=[C]C(=O)O[C]([C])[C];115.0385:[C]([C])([C])OC([C][O])=O;121.1023:[C](=[C])C([C])([C][C])[C]([C])[C];123.1161:[C](=[C])C([C])([C][C])[C]([C])[C];129.0549:[C]([C])[C](C(=O)O[C][C])[O];130.058:[C]([C])[C](C(=O)O[C][C])[O];143.071:[C]([C])[C](C(=O)O[C]([C])[C])[O];197.0769:C(=[C])(C([C])([C])[O])[C]1C(=O)O[C]([C])[C]1[O];301.1415:[C][C]C1([C])C([C]C2([C])C(=[C])C31C(=O)O[C]([C])[C]3C(=O)O2)=[C][C];403.202:[C]1[C]C2([C])C([C]C3([C])C(=[C])C42C(=O)O[C]([C])C4(C(=O)O3)[O])=C([C])C1([C])C([C])([C])[O];417.1789:[C]1[C]C2([C])C([C]C3([C])C(=[C])C42C(=O)O[C]([C])C4(C(=O)O3)[O])=C([C])[C]1C([C])([C])O[C]=O 442.1991533 CNP0230763 C25H30O7 55.0536:[C4H7]+;81.0707:[C6H8]+H+;83.0488:[C5H4O+2H]+H+;95.0857:[C7H11]+;97.1012:[C7H11+H]+H+;101.0593:[C5H7O2+H]+H+;109.0664:[C7H8O]+H+;111.0438:[C6H8O2-H]+;113.0597:[C6H8O2]+H+;115.0385:[C5H6O3]+H+;121.1023:[C9H13]+;123.1161:[C9H13+H]+H+;129.0549:[C6H8O3]+H+;130.058:[C6H8O3+H]+H+;143.071:[C7H10O3]+H+;197.0769:[C10H12O4]+H+;301.1415:[C18H20O4]+H+;403.202:[C23H29O6+H]+H+;417.1789:[C23H28O7]+H+ UHFFFAOYSA SMCXRHPIVKSWIP 146.35943980109235 55.0536_75.3;81.0707_64.6;83.0488_147.5;95.0857_121.4;97.1012_86.1;101.0593_922.2;109.0664_86.1;111.0438_676.2;113.0597_90.7;115.0385_83.0;121.1023_76.8;123.1161_89.1;129.0549_999.0;130.058_103.0;143.071_103.0;197.0769_69.2;301.1415_61.5;403.202_66.1;417.1789_69.2 19 33 1926 1926_CNP0230763 0.8624543631889013 0.723762123648437 InChI=1S/C23H27FN4O4/c24-15-7-3-6-14(10-15)22(31)27-9-8-17-19(27)23(32)28-12-16(11-18(28)21(30)26-17)25-20(29)13-4-1-2-5-13/h3,6-7,10,13,16-19H,1-2,4-5,8-9,11-12H2,(H,25,29)(H,26,30) 1224.0;796.0;1073.0;1409.0;915.0;1015.0;1549.0;1549.0;1137.0;1466.0;1137.0;1213.0;1877.0;1201.0;1056.0;1380.0;1406.0 2 55.0536:[C]([C][C])[C];81.0707:[C]1[C][C][C]([C]1)[C];83.0488:[C]([C])[C]([C])[C][O];111.0438:[C]1[C][C](C(=[N])[O])[N][C]1;113.0597:[C]1[C][C](C(=[N])[O])[N][C]1;115.0385:C([C]N([C])[C]=O)(=[N])[O];129.0549:[C]([C])(C(=[N])[O])N([C])[C]=O;133.0511:[c]1[c][c][c][c]c1C([N][C])=O;143.071:[C]1([C][C]([C][O])[N][C]1)N=[C][O];147.065:[c]1[c][c][c][c]c1C([N][C][C])=O;159.1023:[C]1[C][C][C]([C]1)[C]=N[C]2[C][C][N][C]2;161.0801:[c]([c][c])c([c])C(N1[C][C][C][C]1)=O;197.0769:[C]1[C][C]2[C](C([N][C]C(=N2)[O])=O)N1[C]=O;217.0658:[c]1[c][c]c([c]c1C(N2[C][C][C]([C]2)N=[C])=O)F;301.1415:[c]1[c][c][c][c]c1C(N2[C][C][C]3[C]2C(N([C])[C]([C])C(=N3)[O])=O)=O;403.202:[C]([C])[C]([C][C])C(=N[C]1[C][C](C(=N[C][C][C][N]C(c2[c][c][c]c([c]2)F)=O)[O])[N][C]1)[O];417.1789:[C]1[C][C][C]([C]1)C(=N[C]2[C][C]3C(=N[C]4[C][C]N([C]4C(N3[C]2)=O)C(c([c])[c][c]F)=O)[O])[O] 442.201633564 CNP0022741 C23H27FN4O4 55.0536:[C4H8-H]+;81.0707:[C6H7+H]+H+;83.0488:[C5H8O-H]+;111.0438:[C5H7N2O]+;113.0597:[C5H7N2O+H]+H+;115.0385:[C4H4N2O2+2H]+H+;129.0549:[C5H6N2O2+2H]+H+;133.0511:[C8H6NO]+H+;143.071:[C6H8N2O2+2H]+H+;147.065:[C9H8NO]+H+;159.1023:[C10H13N2-2H]+;161.0801:[C10H10NO]+H+;197.0769:[C8H8N3O3+2H]+H+;217.0658:[C12H9FN2O]+H+;301.1415:[C16H16N3O3+2H]+H+;403.202:[C21H26FN4O3+H]+H+;417.1789:[C21H25FN4O4]+H+ UHFFFAOYSA DEFPWJXGBSPMNX 144.54469673705452 55.0536_75.3;81.0707_64.6;83.0488_147.5;111.0438_676.2;113.0597_90.7;115.0385_83.0;129.0549_999.0;133.0511_72.2;143.071_103.0;147.065_691.6;159.1023_78.4;161.0801_73.8;197.0769_69.2;217.0658_75.3;301.1415_61.5;403.202_66.1;417.1789_69.2 17 33 1926 1926_CNP0022741 0.8593861989563003 0.7102093679411549 InChI=1S/C20H30N2O9/c1-9(2)6-12(22-19(29)18(28)17(27)11(21)8-15(25)26)14(24)7-10-4-3-5-13(23)16(10)20(30)31/h3-5,9,11-12,14,17-18,23-24,27-28H,6-8,21H2,1-2H3,(H,22,29)(H,25,26)(H,30,31) 1224.0;1772.0;1572.0;796.0;796.0;1672.0;1672.0;1772.0;708.0;653.0;653.0;1173.0;853.0;1572.0;1529.0;2167.0 2 55.0536:[c]([c])[c][C];83.0488:[c]([c])[c][C][C][O];91.054:[C]([C][N])([C][O])[O];102.063:[C]([C])([C]([C][O])[O])[N];111.0438:[c]([c])c([C])[c]C(=O)[O];115.0385:[c]([C][C][O])[c]C(=O)[O];129.0549:c([c])([C][C][O])[c]C(=O)[O];130.058:[C]([C][C]=O)([C]([C][O])[O])[N];133.0511:[C]([C][N])([C](C(=[N])[O])[O])[O];147.065:[C]([C])([C]([C](C(=[N])[O])[O])[O])[N];161.0801:[C]([C][C]=O)([C]([C]([C][O])[O])[O])[N];197.0769:[c]1[c][c]c(c(c1[C][C]([C])[O])C(=O)[O])[O];255.1183:[C]([C])([C])[C][C]([C]([C][c]c([c][O])C(=O)[O])[O])N=[C][O];301.1415:[C]([C])([C])[C][C]([C]([C][c])[O])N=C([C]([C]([C][C]C(=O)[O])[O])[O])[O];403.202:[C]([C])([C])[C][C]([C]([C]c([c])c([c][O])C(=O)[O])[O])N=C([C]([C]([C]([C][C][O])[N])[O])[O])[O];417.1789:[C]([C])([C])[C][C]([C]([C]c([c])c([c][O])C(=O)[O])[O])N=C([C]([C]([C]([C]C(=O)[O])[N])[O])[O])[O] 442.19513054 CNP0223403 C20H30N2O9 55.0536:[C4H4+2H]+H+;83.0488:[C5H6O]+H+;91.054:[C3H7NO2+H]+H+;102.063:[C4H9NO2-H]+;111.0438:[C6H5O2+H]+H+;115.0385:[C5H5O3+H]+H+;129.0549:[C6H6O3+2H]+H+;130.058:[C5H7NO3]+H+;133.0511:[C4H8N2O3]+H+;147.065:[C5H10N2O3]+H+;161.0801:[C6H8NO4+2H]+H+;197.0769:[C10H10O4+2H]+H+;255.1183:[C12H17NO5]+;301.1415:[C14H22NO6]+H+;403.202:[C18H28N2O8+2H]+H+;417.1789:[C18H28N2O9]+H+ UHFFFAOYSA ZVMJOYORHWNPCZ 141.83803539121703 55.0536_75.3;83.0488_147.5;91.054_118.3;102.063_63.0;111.0438_676.2;115.0385_83.0;129.0549_999.0;130.058_103.0;133.0511_72.2;147.065_691.6;161.0801_73.8;197.0769_69.2;255.1183_81.5;301.1415_61.5;403.202_66.1;417.1789_69.2 16 33 1926 1926_CNP0223403 0.8795110332570024 0.7088360893699955 InChI=1S/C26H26N4O3/c31-23(27-16-17-6-5-15-33-17)12-14-29-22-10-4-2-7-18(22)19-11-13-30-25(24(19)29)28-21-9-3-1-8-20(21)26(30)32/h1-4,7-10,17H,5-6,11-16H2,(H,27,31) 1224.0;1013.0;1553.0;1144.0;1001.0;1001.0;1101.0;1570.0;958.0;1570.0;1201.0;1530.0;1201.0;1015.0;1266.0;1549.0 2 55.0536:[C]([C])[C][C];91.054:[c]1[c][c]c([c][c]1)[c];102.063:[C]([C]N=[C][O])O[C];115.0385:[c]1[c][c]c2[c][c]nc2[c]1;129.0549:[c]1[c][c]c2c([C])[c]nc2[c]1;130.058:[c]1[c][c]c2c([C])[c]nc2[c]1;133.0511:[c]([c])c([c][c][c])c(n[C])=O;143.071:[c]1[c][c]c2c([C][C])[c]nc2[c]1;147.065:[c]([c])c([c][c][c])c(n[C][C])=O;159.1023:[c]1[c][c]c2c([C][C])[c]n([C])c2[c]1;161.0801:[c]1[c][c][c]c([c]1)n[C][C]C(=[N])[O];197.0769:[c]1[c][c]c2c([C])[c]n([C][C]C(=[N])[O])c2[c]1;255.1183:[c]1[c][c]c2c3[C][C]nc(-c3n([C][C]C(=[N])[O])c2[c]1)[n];301.1415:[c]1[c][c]c([c][c]1)c(n2[C][C]c3c4[c][c][c][c]c4n([C][C])c3-[c]2)=O;403.202:[c]1[c][c][c]c([c]1)nc2-c3c([C][C]n2)c4[c][c][c][c]c4n3[C][C]C(=N[C][C]([C])O[C])[O];417.1789:[c]1[c][c]c2c3[C][C]n4c(-c3n([C][C]C(=N[C][C]5[C][C][C]O5)[O])c2[c]1)nc([c][c])[c]c4=O 442.200490692 CNP0342552 C26H26N4O3 55.0536:[C4H7]+;91.054:[C7H4+2H]+H+;102.063:[C4H6NO2+H]+H+;115.0385:[C8H4N]+H+;129.0549:[C9H6N]+H+;130.058:[C9H6N+H]+H+;133.0511:[C8H6NO]+H+;143.071:[C10H8N]+H+;147.065:[C9H8NO]+H+;159.1023:[C11H10N+2H]+H+;161.0801:[C9H9N2O]+;197.0769:[C12H11N2O-2H]+;255.1183:[C14H13N4O+H]+H+;301.1415:[C20H16N2O]+H+;403.202:[C24H24N4O2+2H]+H+;417.1789:[C24H24N4O3]+H+ UHFFFAOYSA DWPIZYPAPMXQHD 141.56377382361373 55.0536_75.3;91.054_118.3;102.063_63.0;115.0385_83.0;129.0549_999.0;130.058_103.0;133.0511_72.2;143.071_103.0;147.065_691.6;159.1023_78.4;161.0801_73.8;197.0769_69.2;255.1183_81.5;301.1415_61.5;403.202_66.1;417.1789_69.2 16 33 1926 1926_CNP0342552 0.8359484800658328 0.6952965357260057 InChI=1S/C25H30O7/c1-12-21(5)11-16-22(6,24(12)19(28)31-13(2)25(24,30)18(21)27)9-8-14-15(23(16,7)29)10-17(26)32-20(14,3)4/h8-9,13,16,29-30H,1,10-11H2,2-7H3 696.0;1392.0;1392.0;1392.0;696.0;796.0;1392.0;1144.0;1404.0;1668.0;2120.0;1404.0;1504.0;1404.0;1392.0;1056.0;1404.0 2 55.0536:[C][C][C][C];81.0707:[C](=[C])[C]([C])[C][C];83.0488:[C][C][C]([C])[C]=O;101.0593:C([C])(=O)O[C]([C])[C];102.063:C([C])(=O)O[C]([C])[C];109.0664:[C]=[C][C]=C([C])[C]([C])[O];111.0438:[C]=1[C]C(=O)O[C]([C])[C]1;113.0597:[C]([C])[C](C([C][C])=O)[O];115.0385:[C]([C]C(=O)[O])[C]([C])[O];115.0748:C([C])(=O)OC([C])([C])[C];129.0549:[C]([C])([C](C([C][C])=O)[O])[O];130.058:[C]([C])([C](C([C][C])=O)[O])[O];143.071:[C]([C])([C](C([C]([C])[C])=O)[O])[O];197.0769:[C](=[C])C([C])([C])C([C]([C]([C])O[C]=O)[O])=O;301.1415:[C](=[C])C1([C])[C]([C]C2([C])C(=[C])C31C(=O)O[C]([C])C3(C2=O)[O])[C][C];403.202:[C]1=[C]C2=C([C]C(=O)OC2([C])[C])C([C])([C]([C]C([C])([C]=[C])C([C]([C]([C])[O])[O])=O)[C]1[C])[O];417.1789:C1(=[C])C2([C])[C][C]([C]([C])C13C(=O)O[C]([C])C3(C2=O)[O])C([C])(C=4[C]C(=O)OC([C])([C])[C]4)[O] 442.1991533 CNP0353814 C25H30O7 55.0536:[C4H6]+H+;81.0707:[C6H8]+H+;83.0488:[C5H6O]+H+;101.0593:[C5H8O2]+H+;102.063:[C5H8O2+H]+H+;109.0664:[C7H8O]+H+;111.0438:[C6H5O2+H]+H+;113.0597:[C6H8O2]+H+;115.0385:[C5H6O3]+H+;115.0748:[C6H8O2+2H]+H+;129.0549:[C6H8O3]+H+;130.058:[C6H8O3+H]+H+;143.071:[C7H10O3]+H+;197.0769:[C10H12O4]+H+;301.1415:[C18H20O4]+H+;403.202:[C23H30O6]+H+;417.1789:[C23H28O7]+H+ UHFFFAOYSA POGMGKCDTIOBIY 138.8597491012918 55.0536_75.3;81.0707_64.6;83.0488_147.5;101.0593_922.2;102.063_63.0;109.0664_86.1;111.0438_676.2;113.0597_90.7;115.0385_83.0;115.0748_152.2;129.0549_999.0;130.058_103.0;143.071_103.0;197.0769_69.2;301.1415_61.5;403.202_66.1;417.1789_69.2 17 33 1926 1926_CNP0353814 0.8449110716720322 0.6904745565988062 InChI=1S/C23H30N4O3S/c1-26-17(6-9-21(29)24-14-19-3-2-12-31-19)13-25-23(30)22-20(26)10-11-27(22)15-16-4-7-18(28)8-5-16/h2-5,7-8,12,17,20,22,28H,6,9-11,13-15H2,1H3,(H,24,29)(H,25,30) 958.0;1729.0;1323.0;765.0;405.0;915.0;958.0;1213.0;1213.0;1113.0;1713.0;1058.0;1756.0;1213.0;1349.0;710.0;1378.0;1977.0;1323.0;2034.0 2 55.0536:[C][C][C][C];81.0707:[c][c]c([c][c])[C];83.0488:[C]([C][C][C])[C][O];91.054:[c]1[c]c([c][c][c]1)[C];109.0664:[c]1[c]c([c][c]c1[O])[C];111.0438:[C]1[C][C][C](C(=[N])[O])[N]1;113.0597:[C]([C][C][N][C])C(=[N])[O];115.0385:[c]1[c]c([c][c][c]1)[C][N][C];129.0549:[c]1[c]c([c][c][c]1)[C][N][C][C];130.058:[c]1[c]c([c][c][c]1)[C][N][C][C];133.0511:[c]1[c]c([c][c]c1[O])[C][N][C];143.071:[C]([C][C][C]N=[C][O])C(=[N])[O];147.065:[c]1[c]c([c][c]c1[O])[C]N([C])[C];159.1023:[c]1[c]c([c][c][c]1)[C]N2[C][C][C][C]2;161.0801:[c]1[c]c([c][c]c1[O])[C]N([C])[C][C];197.0769:[c]1[c][c]sc1[C]N=C([C][C][C][C])[O];217.0658:[c]1[c][c]sc1[C]N=[C][C][C][C]([C][N])[N][C];227.0888:[C]([C][C][C]N=[C][O])C(=N[C]c([c])s[c])[O];301.1415:[c]1[c]c([c][c]c1[O])[C]N2[C][C][C][C]2C(=N[C][C][C][C][C][O])[O];403.202:[c]1[c]c([c][c]c1[O])[C]N2[C][C][C][C]2C(=N[C][C][C][C]C(=N[C]c([c])s[c])[O])[O] 442.20386181999993 CNP0012093 C23H30N4O3S 55.0536:[C4H7]+;81.0707:[C6H6+2H]+H+;83.0488:[C5H8O-H]+;91.054:[C7H5+H]+H+;109.0664:[C7H7O+H]+H+;111.0438:[C5H7N2O]+;113.0597:[C5H9N2O]+;115.0385:[C8H7N-2H]+;129.0549:[C9H9N-2H]+;130.058:[C9H9N-H]+;133.0511:[C8H8NO-H]+;143.071:[C6H9N2O2+H]+H+;147.065:[C9H10NO-H]+;159.1023:[C11H10N+2H]+H+;161.0801:[C10H11NO]+;197.0769:[C10H13NOS+H]+H+;217.0658:[C11H12N3S-H]+;227.0888:[C10H13N2O2S+H]+H+;301.1415:[C17H22N2O3-H]+;403.202:[C21H26N3O3S+2H]+H+ UHFFFAOYSA UCURGINBTDCZID 137.89673723891363 55.0536_75.3;81.0707_64.6;83.0488_147.5;91.054_118.3;109.0664_86.1;111.0438_676.2;113.0597_90.7;115.0385_83.0;129.0549_999.0;130.058_103.0;133.0511_72.2;143.071_103.0;147.065_691.6;159.1023_78.4;161.0801_73.8;197.0769_69.2;217.0658_75.3;227.0888_169.1;301.1415_61.5;403.202_66.1 20 33 1926 1926_CNP0012093 0.832386559401331 0.6899346537579313 InChI=1S/C25H30O7/c1-7-13(3)25(28)30-12-18-21-14(4)11-29-24(21)23(32-20(27)8-2)17-9-10-19(31-16(6)26)15(5)22(17)18/h7,11,15,19H,8-10,12H2,1-6H3 348.0;1324.0;1920.0;360.0;1784.0;1684.0;460.0;796.0;1584.0;1244.0;348.0;2415.0;448.0;2184.0;2415.0;2415.0;720.0;2284.0 2 55.0536:[C]([C])=[C][C];81.0707:[C][C][c][c][C][C];83.0488:[C]([C])=C([C])[C]=O;91.054:[C]1[C][c][c][C]([C])[C]1;95.0857:[C]1[C][c][c][C]([C])[C]1;101.0593:[C]([C])=C([C])C(=O)[O];102.063:[C]([C])[C]OC([C])=O;109.0664:[C]1[C][c][c][C]([C])[C]1[O];111.0438:[C]([C])[C]([C])OC([C])=O;113.0597:[C]([C])=C([C])C(=O)O[C];115.0385:[C]([C])C(=O)O[c][c]o;115.0748:[C]([C])=C([C])C(=O)O[C];197.0769:[C]([C])C(=O)O[c][c][C][C][C]OC([C])=O;227.0888:[C]([C])C(=O)Oc([c][C][C][C]OC([C])=O)[c]o;255.1183:[C]([C])C(=O)Oc([c][C][C][C]([C][C])OC([C])=O)[c]o;301.1415:[C]([C])C(=O)Oc1c2[C][C][C]([C]([C])c2c([C])c3c([C])[c]oc31)[O];403.202:[C]([C])=C([C])C(=O)O[C]c([c][c][C])c([C]([C])[C]([C])OC([C])=O)c([C])[c]OC([C][C])=O;417.1789:[C]([C])=C([C])C(=O)O[C]c1[c]c(c(c2[C][C][C]([C]([C])c21)OC([C])=O)OC([C][C])=O)o[c] 442.1991533 CNP0323673 C25H30O7 55.0536:[C4H7]+;81.0707:[C6H8]+H+;83.0488:[C5H7O]+;91.054:[C7H9-2H]+;95.0857:[C7H9+H]+H+;101.0593:[C5H7O2+H]+H+;102.063:[C5H8O2+H]+H+;109.0664:[C7H9O]+;111.0438:[C6H9O2-2H]+;113.0597:[C6H9O2]+;115.0385:[C5H5O3+H]+H+;115.0748:[C6H9O2+H]+H+;197.0769:[C10H13O4]+;227.0888:[C11H13O5+H]+H+;255.1183:[C13H17O5+H]+H+;301.1415:[C18H20O4]+H+;403.202:[C23H29O6+H]+H+;417.1789:[C23H27O7+H]+H+ UHFFFAOYSA TVMNKRIQHJRLCH 137.78891162901803 55.0536_75.3;81.0707_64.6;83.0488_147.5;91.054_118.3;95.0857_121.4;101.0593_922.2;102.063_63.0;109.0664_86.1;111.0438_676.2;113.0597_90.7;115.0385_83.0;115.0748_152.2;197.0769_69.2;227.0888_169.1;255.1183_81.5;301.1415_61.5;403.202_66.1;417.1789_69.2 18 33 1926 1926_CNP0323673 0.8189195753481961 0.6844043646774463 InChI=1S/C25H30O7/c1-14(2)11-21(30-5)18-9-10-20(22(25(28)29)24(18)31-6)32-23-17(8-7-16(4)26)12-15(3)13-19(23)27/h7-10,12-14,21,27H,11H2,1-6H3,(H,28,29) 1224.0;1191.0;1584.0;1224.0;1572.0;1584.0;1784.0;1672.0;1772.0;908.0;1584.0;1572.0;1772.0;1672.0;2167.0;908.0;908.0;908.0;1672.0;2167.0 2 55.0536:[C]=[C][C][C];81.0707:[C]([C])([C])[C][C][c];83.0488:c([C])([c])[c][c][O];91.054:[C](=[C])[c][c]c([C])[c];95.0857:[C]([C])([C])[C][C][c][c];97.1012:[C]([C])([C])[C][C][c][c];101.0593:[C]([c][c]O[C])O[C];102.063:[C]([c][c]O[C])O[C];109.0664:c1([C])[c][c][c]c([c]1)[O];111.0438:c([C])([c])[c]c([c][O])[O];113.0597:[C]([C])([c][c]O[C])O[C];115.0385:c([c])([c]C(=O)[O])O[C];115.0748:[C]([C])([c][c]O[C])O[C];121.1023:[C](=[C][C][C])[c][c]c([C])[c];197.0769:[c]1[c]c([C]O[C])c(c([c]1)C(=O)[O])O[C];227.0888:[c]1[c]c([C]([C])O[C])c(c(c1[O])C(=O)[O])O[C];255.1183:[c]1[c]c([C]([C][C][C])O[C])c(c(c1[O])C(=O)[O])O[C];301.1415:[C](=[C]C([C])=O)c1[c]c([C])[c]c(c1O[c][c][c][c][C]([C])O[C])[O];403.202:[C](=[C][C][C])c1[c]c([C])[c]c(c1O[c]c(c([c][C]([C][C]([C])[C])O[C])O[C])C(=O)[O])[O];417.1789:[C](=[C]C([C])=O)c1[c]c([C])[c]c(c1O[c]c(c([c][C]([C][C]([C])[C])O[C])O[C])C(=O)[O])[O] 442.1991533 CNP0397437 C25H30O7 55.0536:[C4H5+H]+H+;81.0707:[C6H9]+;83.0488:[C5H6O]+H+;91.054:[C7H7]+;95.0857:[C7H10]+H+;97.1012:[C7H10+2H]+H+;101.0593:[C5H7O2+H]+H+;102.063:[C5H7O2+2H]+H+;109.0664:[C7H6O+2H]+H+;111.0438:[C6H6O2]+H+;113.0597:[C6H9O2]+;115.0385:[C5H4O3+2H]+H+;115.0748:[C6H9O2+H]+H+;121.1023:[C9H10+2H]+H+;197.0769:[C10H10O4+2H]+H+;227.0888:[C11H12O5+2H]+H+;255.1183:[C13H16O5+2H]+H+;301.1415:[C18H19O4+H]+H+;403.202:[C23H28O6+2H]+H+;417.1789:[C23H28O7]+H+ UHFFFAOYSA OCPBLASCIPIYAJ 136.68444106902606 55.0536_75.3;81.0707_64.6;83.0488_147.5;91.054_118.3;95.0857_121.4;97.1012_86.1;101.0593_922.2;102.063_63.0;109.0664_86.1;111.0438_676.2;113.0597_90.7;115.0385_83.0;115.0748_152.2;121.1023_76.8;197.0769_69.2;227.0888_169.1;255.1183_81.5;301.1415_61.5;403.202_66.1;417.1789_69.2 20 33 1926 1926_CNP0397437 0.8184807450225758 0.678726098083917 InChI=1S/C23H30N4O3S/c28-22(27-11-13-30-14-12-27)26-9-6-23(29,7-10-26)20-17-31-21(24-20)16-25-8-5-18-3-1-2-4-19(18)15-25/h1-4,17,29H,5-16H2 2077.0;1934.0;1158.0;653.0;2034.0;1058.0;1406.0;1306.0;1318.0;610.0;1201.0;653.0;1186.0;610.0;810.0;1746.0;653.0;2091.0 2 55.0536:[C][C][c][c];81.0707:[C][C]c([c])[c][C];83.0488:[C][C][C]([C][C])[O];91.054:[c]1[c][c][c]c([c]1)[C];95.0857:[c]([c])c([C])[c][C][C];102.063:[C]([C][N][C]=O)O[C];111.0438:[C]([C])N([C][C])C([N])=O;113.0597:[C]([C])N([C][C])C([N])=O;115.0385:[C]([C][N]C([N][C])=O)[O];129.0549:[C]1[C]N([C][C]O1)C([N])=O;130.058:[c]1[c][c]c([C])c([c]1)[C][N][C];143.071:[C]1[C]N([C][C]O1)C([N][C])=O;159.1023:[c]1[c][c]c2[C][C]N([C]c2[c]1)[C][c];197.0769:[C]1[C]C([C][C][N]1)(c2[c]sc([C])n2)[O];227.0888:[C]1[C]C([C][C]N1[C]=O)(c2[c]sc([C])n2)[O];255.1183:[C]1[C][C]([C][C]N1C(N2[C][C]O[C][C]2)=O)[c][c]s;301.1415:[c]1[c][c]c2[C][C]N([C]c2[c]1)[C]c3nc([c]s3)C([C])([C][C])[O];403.202:[c]1[c][c]c2[C][C]N([C]c2[c]1)[C][c]s[c][c]C3([C][C]N([C][C]3)C([N][C][C][O])=O)[O] 442.20386182 CNP0007506 C23H30N4O3S 55.0536:[C4H4+2H]+H+;81.0707:[C6H7+H]+H+;83.0488:[C5H9O-2H]+;91.054:[C7H6]+H+;95.0857:[C7H8+2H]+H+;102.063:[C4H6NO2+H]+H+;111.0438:[C5H8N2O-H]+;113.0597:[C5H8N2O]+H+;115.0385:[C4H6N2O2]+H+;129.0549:[C5H8N2O2]+H+;130.058:[C9H10N-2H]+;143.071:[C6H10N2O2]+H+;159.1023:[C11H12N]+H+;197.0769:[C9H12N2OS]+H+;227.0888:[C10H12N2O2S+2H]+H+;255.1183:[C12H16N2O2S+2H]+H+;301.1415:[C17H20N2OS]+H+;403.202:[C21H26N3O3S+2H]+H+ UHFFFAOYSA WXVLJZJXZUJUIL 135.55041747766097 55.0536_75.3;81.0707_64.6;83.0488_147.5;91.054_118.3;95.0857_121.4;102.063_63.0;111.0438_676.2;113.0597_90.7;115.0385_83.0;129.0549_999.0;130.058_103.0;143.071_103.0;159.1023_78.4;197.0769_69.2;227.0888_169.1;255.1183_81.5;301.1415_61.5;403.202_66.1 18 33 1926 1926_CNP0007506 0.8135569305119404 0.6737976307350066 InChI=1S/C24H30N2O4S/c1-24(29)13-14-26(20(27)16-30-18-10-3-2-4-11-18)21(19-12-7-15-31-19)22(24)25-23(28)17-8-5-6-9-17/h2-4,7,10-12,15,17,21-22,29H,5-6,8-9,13-14,16H2,1H3,(H,25,28) 1185.0;796.0;1073.0;1158.0;1113.0;448.0;1629.0;1353.0;1396.0;1396.0;710.0;1158.0;2077.0;1044.0;2128.0 2 55.0536:[C]([C][C])[C];81.0707:[C]1[C][C][C]([C]1)[C];83.0488:[C][C]C([C])([C])[O];102.063:[C]([C])[N]C([C][O])=O;109.0664:[c]1[c][c][c]c([c]1)O[C];111.0438:[c]([c])c([c])O[C][C]=O;133.0511:[c]1[c][c][c]c([c]1)O[C][C][N];147.065:[c]1[c][c][c]c([c]1)O[C][C][N][C];161.0801:[c]1[c][c][c]c([c]1)O[C][C][N][C][C];197.0769:[c]1[c][c]sc1[C]2[C]C([C])([C][C][N]2)[O];227.0888:[c]1[c][c]sc1[C][C](C([C])([C][C])[O])N=[C][O];255.1183:[C]1[C][C][C]([C]1)C(=N[C]([C]c([c])s[c])[C]([C])[O])[O];301.1415:[c]1[c][c][c]c([c]1)O[C]C(N([C])[C][C]N=C([C]2[C][C][C][C]2)[O])=O;403.202:[c]1[c][c][c]c([c]1)O[C][C]N2[C][C]C([C])([C]([C]2c([c])s)N=C([C]3[C][C][C][C]3)[O])[O];417.1789:[c]1[c][c][c]c([c]1)O[C]C(N2[C][C]C([C])([C]([C]2c([c])s)N=C([C]3[C][C][C][C]3)[O])[O])=O 442.19262844 CNP0093722 C24H30N2O4S 55.0536:[C4H8-H]+;81.0707:[C6H7+H]+H+;83.0488:[C5H9O-2H]+;102.063:[C4H6NO2+H]+H+;109.0664:[C7H7O+H]+H+;111.0438:[C6H5O2+H]+H+;133.0511:[C8H7NO]+;147.065:[C9H9NO]+;161.0801:[C10H11NO]+;197.0769:[C10H13NOS+H]+H+;227.0888:[C11H14NO2S+2H]+H+;255.1183:[C13H18NO2S+2H]+H+;301.1415:[C17H21N2O3]+;403.202:[C22H28N2O3S+2H]+H+;417.1789:[C22H28N2O4S]+H+ UHFFFAOYSA CDWBZXWECRSFHP 134.56613853427604 55.0536_75.3;81.0707_64.6;83.0488_147.5;102.063_63.0;109.0664_86.1;111.0438_676.2;133.0511_72.2;147.065_691.6;161.0801_73.8;197.0769_69.2;227.0888_169.1;255.1183_81.5;301.1415_61.5;403.202_66.1;417.1789_69.2 15 33 1926 1926_CNP0093722 0.8243999732705436 0.6732530637393547 InChI=1S/C25H30O7/c1-22(2)17(23(3)18(31-22)11-19(27)32-23)10-16(26)9-15-5-4-7-24-13-25(15,24)21(28)30-20(24)14-6-8-29-12-14/h5-6,8,12,17-18,20-21,28H,4,7,9-11,13H2,1-3H3 1060.0;1056.0;1144.0;1044.0;1628.0;1044.0;1044.0;1056.0;708.0;1156.0;1156.0;1256.0;1144.0;696.0;1044.0;1604.0 2 55.0536:[C]([C])([C])[C];83.0488:[C](=[C])[C]C([C])=O;91.054:[C]=1[C][C][C]2[C][C]2[C]1;101.0593:[C]([C][C]=O)([C][C])[O];109.0664:[C]([C][C])=[C][C]C([C])=O;111.0438:C12([C])[C][C]2[C]([O])O[C]1;113.0597:[C]([C][C]C([C])([C])[O])=O;115.0385:[C]1([C]C(=O)O[C]1[C])[O];115.0748:[C]([C][C]C([C])([C])[O])=O;129.0549:[C]1([C]C(=O)OC1([C])[C])[O];130.058:[C]1([C]C(=O)OC1([C])[C])[O];143.071:[C]1([C]C(=O)O[C]1[C])O[C][C];197.0769:[C]([C][C]1[C]([C])O[C]2[C]C(=O)OC12[C])=O;301.1415:[C]=1[C][C][C]2[C][C]2C1[C]C([C][C]3[C]([C])O[C]4[C]C(=O)OC34[C])=O;403.202:[c]1[c]c([c]o1)[C]2C3([C])[C]C3(C(=[C])[C]C([C][C]4C([C])([C])O[C]([C])C4([C])[O])=O)[C]([O])O2;417.1789:[c]1[c]c([c]o1)[C]2C3([C])[C]C3([C][C]C([C][C]4C([C])([C])O[C]5[C]C(=O)OC45[C])=O)[C]([O])O2 442.1991532999999 CNP0415141 C25H30O7 55.0536:[C4H7]+;83.0488:[C5H5O+H]+H+;91.054:[C7H7]+;101.0593:[C5H6O2+2H]+H+;109.0664:[C7H9O]+;111.0438:[C6H7O2]+;113.0597:[C6H9O2]+;115.0385:[C5H6O3]+H+;115.0748:[C6H9O2+H]+H+;129.0549:[C6H7O3+H]+H+;130.058:[C6H7O3+2H]+H+;143.071:[C7H9O3+H]+H+;197.0769:[C10H12O4]+H+;301.1415:[C18H21O4]+;403.202:[C23H28O6+2H]+H+;417.1789:[C23H27O7+H]+H+ UHFFFAOYSA ACWVREBYDPGFBJ 134.45738143209067 55.0536_75.3;83.0488_147.5;91.054_118.3;101.0593_922.2;109.0664_86.1;111.0438_676.2;113.0597_90.7;115.0385_83.0;115.0748_152.2;129.0549_999.0;130.058_103.0;143.071_103.0;197.0769_69.2;301.1415_61.5;403.202_66.1;417.1789_69.2 16 33 1926 1926_CNP0415141 0.8210685777263933 0.6715182586083114 InChI=1S/C24H30N2O4S/c1-12-15-8-9-24(3)11-18-20(13(2)19(24)21(15)30-22(12)27)26-23(31-18)25-16-10-14(28-4)6-7-17(16)29-5/h6-7,10,12-13,15,19,21H,8-9,11H2,1-5H3,(H,25,26) 1224.0;1392.0;1492.0;1224.0;1592.0;1492.0;1392.0;1768.0;1516.0;796.0;696.0;1373.0;1768.0;1273.0;1473.0;1037.0;937.0;2120.0;1256.0;1604.0 2 55.0536:[C]([C])([C])[C];81.0707:[C]([C][C])[C]([C])[C];83.0488:[c][c]c([c])O[C];85.1015:[C]([C])[C][C]([C])[C];95.0857:[C]([C][C][C][C])[C][C];97.1012:[C]([C][C][C][C])[C][C];101.0593:[C]([C])([C][C])C(=O)[O];109.0664:[C][C][C]([C]([C])[C]=O)[C];111.0438:[C]1([C])[C]([C])[C]OC1=O;113.0597:[C]1([C])[C]([C])[C]OC1=O;115.0385:[C]([C])c(c([C])s)[n];115.0748:[C][C][C][C]([C])C(=O)[O];121.1023:[C]1([C])[C]C([C])([C])[C][c][c]1;123.1161:[C]1([C])[C]C([C])([C])[C][c][c]1;133.0511:[c]1[c][c][c]c(c1O[C])N=[c];147.065:[c]1[c][c][c]c(c1O[C])N=c[n];197.0769:[C]([C])c1c([C])sc(=N[c][c]O[C])n1;301.1415:[c]1[c][c][c]c(c1O[C])N=c2nc3[C]([C])[C]C([C])([C])[C]c3s2;403.202:[c]1[c]c([c]c(c1O[C])N=c2nc3[C]([C])[C]([C]([C][C][C])[O])C([C])([C])[C]c3s2)O[C];417.1789:[C]1[C][C]2[C]([C])C(=O)O[C]2[C]3[C]([C])c4c([C]C13[C])sc(=Nc([c][c]O[C])[c]O[C])n4 442.19262844 CNP0099615 C24H30N2O4S 55.0536:[C4H6]+H+;81.0707:[C6H10-H]+;83.0488:[C5H6O]+H+;85.1015:[C6H10+2H]+H+;95.0857:[C7H12-H]+;97.1012:[C7H12]+H+;101.0593:[C5H7O2+H]+H+;109.0664:[C7H10O-H]+;111.0438:[C6H8O2-H]+;113.0597:[C6H8O2]+H+;115.0385:[C5H7NS+H]+H+;115.0748:[C6H9O2+H]+H+;121.1023:[C9H12]+H+;123.1161:[C9H12+2H]+H+;133.0511:[C8H5NO+H]+H+;147.065:[C8H6N2O]+H+;197.0769:[C9H10N2OS+2H]+H+;301.1415:[C17H18N2OS+2H]+H+;403.202:[C22H28N2O3S+2H]+H+;417.1789:[C22H28N2O4S]+H+ UHFFFAOYSA OPHGOBFTAAQRKZ 134.1109183147608 55.0536_75.3;81.0707_64.6;83.0488_147.5;85.1015_73.8;95.0857_121.4;97.1012_86.1;101.0593_922.2;109.0664_86.1;111.0438_676.2;113.0597_90.7;115.0385_83.0;115.0748_152.2;121.1023_76.8;123.1161_89.1;133.0511_72.2;147.065_691.6;197.0769_69.2;301.1415_61.5;403.202_66.1;417.1789_69.2 20 33 1926 1926_CNP0099615 0.8135888602948252 0.6712419804173093 InChI=1S/C25H30O7/c1-12-21(5)11-16-22(6,24(12)19(28)31-13(2)25(24,30)18(21)27)9-8-14-15(23(16,7)29)10-17(26)32-20(14,3)4/h8,10,13,16,29-30H,1,9,11H2,2-7H3 696.0;1392.0;1392.0;1056.0;1060.0;1392.0;1044.0;1144.0;1492.0;1404.0;1504.0;1404.0;1392.0;1320.0;1072.0 2 55.0536:[C][C][C][C];81.0707:[C](=[C])[C]([C])[C][C];83.0488:[C](=[C])C([C])([C])[O];101.0593:C([C])(=O)O[C]([C])[C];109.0664:[C][C]=[C]C(=[C])[C]([C])[O];111.0438:[C](=[C])C([C])([C])O[C]=O;113.0597:[C](=[C])C([C])([C])O[C]=O;115.0385:[C]1([C])[C]([C]C(=O)O1)[O];129.0549:[C]([C])([C](C([C][C])=O)[O])[O];130.058:[C]([C])([C](C([C][C])=O)[O])[O];143.071:[C]([C])([C](C([C]([C])[C])=O)[O])[O];197.0769:[C](=[C])C([C])([C])C([C]([C]([C])O[C]=O)[O])=O;301.1415:[C]([C])C1([C])[C]([C]C2([C])C(=[C])C31C(=O)O[C]([C])C3(C2=O)[O])[C][C];403.202:[C]1[C]=C([C]C([C])([C]2[C]C3([C])C(=[C])C4(C(=O)O[C]([C])C4(C3=O)[O])C12[C])[O])C([C])([C])[O];417.1789:[C]1[C]=C2C(=[C]C(=O)OC2([C])[C])C([C])([C]3[C][C]([C])C(C4([C]([C])OC([C]4C13[C])=O)[O])=O)[O] 442.1991533 CNP0279824 C25H30O7 55.0536:[C4H6]+H+;81.0707:[C6H8]+H+;83.0488:[C5H7O]+;101.0593:[C5H7O2+H]+H+;109.0664:[C7H8O]+H+;111.0438:[C6H7O2]+;113.0597:[C6H7O2+H]+H+;115.0385:[C5H5O3+H]+H+;129.0549:[C6H8O3]+H+;130.058:[C6H8O3+H]+H+;143.071:[C7H10O3]+H+;197.0769:[C10H12O4]+H+;301.1415:[C18H21O4]+;403.202:[C23H29O6+H]+H+;417.1789:[C23H28O7]+H+ UHFFFAOYSA IJLFVBWYDPGYDN 134.05574197155545 55.0536_75.3;81.0707_64.6;83.0488_147.5;101.0593_922.2;109.0664_86.1;111.0438_676.2;113.0597_90.7;115.0385_83.0;129.0549_999.0;130.058_103.0;143.071_103.0;197.0769_69.2;301.1415_61.5;403.202_66.1;417.1789_69.2 15 33 1926 1926_CNP0279824 0.8326891010555509 0.6689427368148345 InChI=1S/C25H30O7/c1-8-13(4)23(28)30-17-11-15(6)19-16(26)10-14(5)20(19)22-21(17)25(7,24(29)31-22)32-18(27)9-12(2)3/h8-10,17,20-22H,11H2,1-7H3 348.0;1060.0;360.0;460.0;1492.0;796.0;696.0;1156.0;1639.0;696.0;1156.0;1416.0;1060.0 2 55.0536:C([C])([C])=[C];83.0488:[C]([C])=C([C])[C]=O;101.0593:[C]([C])=C([C])C(=O)[O];109.0664:[C]([C])=[C]C([C]=[C][C])=O;111.0438:[C]([C])=C([C])C(=O)O[C];113.0597:[C]([C])=C([C])C(=O)O[C];115.0385:[C]1[C]C([C])(C(=O)O1)[O];121.1023:C1([C])=[C][C]C(=C([C])[C])[C]1;197.0769:C([C])([C])=[C]C(=O)OC1([C])[C][C]OC1=O;227.0888:C([C])([C])=[C]C(=O)OC1([C])[C]([C][O])[C]OC1=O;301.1415:C([C])([C])=[C]C(=O)OC([C])([C][C][C]1C([C])=[C]C(C1=[C][C])=O)[C]=O;403.202:[C]([C])=C([C])C(=O)O[C]1[C]C([C])=[C][C]([C][C])[C]2[C]1C([C])(C(=O)O2)OC([C]=C([C])[C])=O;417.1789:[C]([C])=C([C])C(=O)O[C]1[C]C([C])=C(C([C])=O)[C][C]2[C]1C([C])(C(=O)O2)OC([C]=C([C])[C])=O 442.1991533 CNP0328137 C25H30O7 55.0536:[C4H7]+;83.0488:[C5H7O]+;101.0593:[C5H7O2+H]+H+;109.0664:[C7H7O+H]+H+;111.0438:[C6H8O2-H]+;113.0597:[C6H8O2]+H+;115.0385:[C5H5O3+H]+H+;121.1023:[C9H10+2H]+H+;197.0769:[C10H12O4]+H+;227.0888:[C11H13O5+H]+H+;301.1415:[C18H20O4]+H+;403.202:[C23H29O6+H]+H+;417.1789:[C23H27O7+H]+H+ UHFFFAOYSA SDQGXNQDYJJFFE 133.59655316022472 55.0536_75.3;83.0488_147.5;101.0593_922.2;109.0664_86.1;111.0438_676.2;113.0597_90.7;115.0385_83.0;121.1023_76.8;197.0769_69.2;227.0888_169.1;301.1415_61.5;403.202_66.1;417.1789_69.2 13 33 1926 1926_CNP0328137 0.8371352983306574 0.6688390145951922 InChI=1S/C25H30O7/c1-22-7-4-17-18(25(22,28)9-6-16(22)14-2-3-20(27)29-12-14)5-8-23-11-15-10-19(24(17,23)13-26)31-21(30-15)32-23/h2-3,12-13,15-19,21,28H,4-11H2,1H3 696.0;1404.0;1756.0;1392.0;1768.0;1244.0;1392.0;1404.0;1404.0;1404.0;1504.0;1404.0;696.0;1156.0;1072.0 2 55.0536:[C]([C])[C][C];81.0707:[c][c][c][C][C][C];83.0488:[C][C][C][C][C]=O;101.0593:[C]1([C][C]O[C]O1)[C];109.0664:[C]1[C][C]C([C])([C])[C]1[O];111.0438:[C][C][C][c][c]oc=O;113.0597:[C]1([C])[C][C]([C])O[C]O1;115.0385:[C]1[C][C]([C])O[C](O1)[O];129.0549:[C]1([C])[C][C]([C])O[C](O1)[O];130.058:[C]1([C])[C][C]([C])O[C](O1)[O];143.071:[C]([C])[C]1[C][C]([C])O[C]([O])O1;197.0769:[C]([C])C12[C][C]3[C][C]([C]1[C]=O)O[C](O3)O2;301.1415:[C]1[C][C]2[C]([C][C]C34[C][C]5[C][C](C23[C]=O)O[C](O5)O4)[C]([C])[C]1[C];403.202:[C]1[C][C]2[C]([C][C]C34[C][C]5[C][C](C23[C]=O)O[C](O5)O4)C6([C][C][C](c([c])[c]o)C16[C])[O];417.1789:[C]1[C][C]2[C]([C][C]C34[C][C]5[C][C](C23[C]=O)O[C](O5)O4)C6([C][C][C]([c][c]oc=O)C16[C])[O] 442.1991532999999 CNP0413852 C25H30O7 55.0536:[C4H6]+H+;81.0707:[C6H7+H]+H+;83.0488:[C5H6O]+H+;101.0593:[C5H7O2+H]+H+;109.0664:[C7H11O-2H]+;111.0438:[C6H6O2]+H+;113.0597:[C6H8O2]+H+;115.0385:[C5H6O3]+H+;129.0549:[C6H8O3]+H+;130.058:[C6H8O3+H]+H+;143.071:[C7H10O3]+H+;197.0769:[C10H12O4]+H+;301.1415:[C18H22O4-H]+;403.202:[C23H29O6+H]+H+;417.1789:[C23H28O7]+H+ UHFFFAOYSA JOXNMSMDEQEGKG 133.5758384857575 55.0536_75.3;81.0707_64.6;83.0488_147.5;101.0593_922.2;109.0664_86.1;111.0438_676.2;113.0597_90.7;115.0385_83.0;129.0549_999.0;130.058_103.0;143.071_103.0;197.0769_69.2;301.1415_61.5;403.202_66.1;417.1789_69.2 15 33 1926 1926_CNP0413852 0.8210564067897907 0.6671620740899566 InChI=1S/C25H30O7/c1-9-13(4)22(27)30-19-17-16(7)24(29)31-20(17)21(32-23(28)14(5)10-2)25(8,11-3)18(19)15(6)12-26/h9-12,17-21H,3,6-7H2,1-2,4-5,8H3 348.0;448.0;360.0;1244.0;1144.0;460.0;1144.0;796.0;696.0;1156.0;1144.0;1044.0;1520.0 2 55.0536:[C]([C])=[C][C];83.0488:[C]([C])=C([C])[C]=O;91.054:[C](=[C])[C]([C])[C][C]=[C];95.0857:[C](=[C])[C]([C])[C][C]=[C];101.0593:[C]([C])=C([C])C(=O)[O];109.0664:[C](=[C])[C][C]C(=[C])[C]=O;111.0438:[C]([C])=C([C])C(=O)O[C];113.0597:[C]([C])=C([C])C(=O)O[C];143.071:[C]([C])=C([C])C(=O)O[C][C][O];197.0769:[C]([C])=C([C])C(=O)O[C][C]OC([C]=[C])=O;301.1415:[C]([C])=C([C])C(=O)O[C]([C]1[C]C(=[C])C(=O)O1)C([C])([C]=[C])[C][C]=[C];403.202:[C]([C])=C([C])C(=O)O[C]1[C]([C]=[C])[C]([C](C([C])([C])[C]1C(=[C])[C]=O)OC(C([C])=[C][C])=O)[O];417.1789:[C]([C])=C([C])C(=O)O[C]1[C]2C(=[C])C(=O)O[C]2[C]([C]([C])[C]1C(=[C])[C]=O)OC(C([C])=[C][C])=O 442.1991533 CNP0193575 C25H30O7 55.0536:[C4H7]+;83.0488:[C5H7O]+;91.054:[C7H9-2H]+;95.0857:[C7H9+H]+H+;101.0593:[C5H7O2+H]+H+;109.0664:[C7H7O+H]+H+;111.0438:[C6H8O2-H]+;113.0597:[C6H8O2]+H+;143.071:[C7H9O3+H]+H+;197.0769:[C10H11O4+H]+H+;301.1415:[C18H21O4]+;403.202:[C23H28O6+2H]+H+;417.1789:[C23H27O7+H]+H+ UHFFFAOYSA BLOLONQBMLUSIP 133.24093168578088 55.0536_75.3;83.0488_147.5;91.054_118.3;95.0857_121.4;101.0593_922.2;109.0664_86.1;111.0438_676.2;113.0597_90.7;143.071_103.0;197.0769_69.2;301.1415_61.5;403.202_66.1;417.1789_69.2 13 33 1926 1926_CNP0193575 0.8470888100624421 0.6561208068895774 InChI=1S/C25H30O7/c1-7-12(3)19(26)18-22(29)15(21(28)14-9-10-25(5,6)32-23(14)18)11-16-20(27)13(4)17(8-2)31-24(16)30/h9-10,12,27-29H,7-8,11H2,1-6H3 972.0;696.0;1432.0;808.0;2044.0;2144.0;1520.0;1056.0;796.0;696.0;1508.0;1072.0;1508.0;1060.0;960.0;1616.0 2 55.0536:[C]([C])([C])[C];81.0707:[C]([C])[c]c([C])[c];83.0488:[C](=[C])C([C])([C])[O];91.054:[C](=[C][c][c])[C]([C])[C];95.0857:[C](=[C][c][c])[C]([C])[C];101.0593:c([C])(c([C])o)[c][O];109.0664:[C]([C])[c]c([C])c([c])[O];111.0438:[C]([C])c([c][C])oc=O;113.0597:[C]([C])c([c][C])oc=O;115.0385:c([C])([c]oc=O)[c][O];115.0748:[C]([C])c(c([C])[c][O])o;129.0549:c([C])(c([C])oc=O)[c][O];143.071:[C]([C])c(c([C])[c][O])oc=O;301.1415:[C]([C])[C]([C])C(c1c(c([C][c])c(c2[C]=[C]C([C])([C])Oc21)[O])[O])=O;403.202:[C]([C])[C]([C])C(c1c(c([C]c(c(c([C])[c][C][C])[O])c=O)c([c]c1O[C]([C])[C])[O])[O])=O;417.1789:[C]([C])[C]([C])C(c1c(c([C]c2c(c([C])c([C][C])oc2=O)[O])c([c]c1O[C]([C])[C])[O])[O])=O 442.1991533 CNP0212387 C25H30O7 55.0536:[C4H7]+;81.0707:[C6H7+H]+H+;83.0488:[C5H8O-H]+;91.054:[C7H8-H]+;95.0857:[C7H8+2H]+H+;101.0593:[C5H6O2+2H]+H+;109.0664:[C7H9O]+;111.0438:[C6H8O2-H]+;113.0597:[C6H8O2]+H+;115.0385:[C5H4O3+2H]+H+;115.0748:[C6H9O2+H]+H+;129.0549:[C6H6O3+2H]+H+;143.071:[C7H9O3+H]+H+;301.1415:[C18H21O4]+;403.202:[C23H28O6+2H]+H+;417.1789:[C23H28O7]+H+ UHFFFAOYSA UKJLXEAYQVIKJB 131.035847215449 55.0536_75.3;81.0707_64.6;83.0488_147.5;91.054_118.3;95.0857_121.4;101.0593_922.2;109.0664_86.1;111.0438_676.2;113.0597_90.7;115.0385_83.0;115.0748_152.2;129.0549_999.0;143.071_103.0;301.1415_61.5;403.202_66.1;417.1789_69.2 16 33 1926 1926_CNP0212387 0.8024659829927258 0.6561208068895774 InChI=1S/C25H30O7/c1-7-12(3)19(26)18-21(28)14-9-10-25(5,6)32-23(14)15(22(18)29)11-16-20(27)13(4)17(8-2)31-24(16)30/h9-10,12,27-29H,7-8,11H2,1-6H3 972.0;696.0;1432.0;808.0;2044.0;2144.0;1520.0;1056.0;796.0;696.0;1508.0;1072.0;1508.0;1060.0;960.0;1616.0 2 55.0536:[C]([C])([C])[C];81.0707:[C]([C])[c]c([C])[c];83.0488:[C](=[C])C([C])([C])[O];91.054:[C](=[C][c][c])[C]([C])[C];95.0857:[C](=[C][c][c])[C]([C])[C];101.0593:c([C])(c([C])o)[c][O];109.0664:[C]([C])[c]c([C])c([c])[O];111.0438:[C]([C])c([c][C])oc=O;113.0597:[C]([C])c([c][C])oc=O;115.0385:c([C])([c]oc=O)[c][O];115.0748:[C]([C])c(c([C])[c][O])o;129.0549:c([C])(c([C])oc=O)[c][O];143.071:[C]([C])c(c([C])[c][O])oc=O;301.1415:[C]([C])[C]([C])C(c1c(c2[C]=[C]C([C])([C])Oc2c([C][c])c1[O])[O])=O;403.202:[C]([C])[C]([C])C(c1c([c]c(c([C]c(c(c([C])[c][C][C])[O])c=O)c1[O])O[C]([C])[C])[O])=O;417.1789:[C]([C])[C]([C])C(c1c([c]c(c([C]c2c(c([C])c([C][C])oc2=O)[O])c1[O])O[C]([C])[C])[O])=O 442.1991533 CNP0252258 C25H30O7 55.0536:[C4H7]+;81.0707:[C6H7+H]+H+;83.0488:[C5H8O-H]+;91.054:[C7H8-H]+;95.0857:[C7H8+2H]+H+;101.0593:[C5H6O2+2H]+H+;109.0664:[C7H9O]+;111.0438:[C6H8O2-H]+;113.0597:[C6H8O2]+H+;115.0385:[C5H4O3+2H]+H+;115.0748:[C6H9O2+H]+H+;129.0549:[C6H6O3+2H]+H+;143.071:[C7H9O3+H]+H+;301.1415:[C18H21O4]+;403.202:[C23H28O6+2H]+H+;417.1789:[C23H28O7]+H+ UHFFFAOYSA HLLQXTWVSSBMKZ 131.035847215449 55.0536_75.3;81.0707_64.6;83.0488_147.5;91.054_118.3;95.0857_121.4;101.0593_922.2;109.0664_86.1;111.0438_676.2;113.0597_90.7;115.0385_83.0;115.0748_152.2;129.0549_999.0;143.071_103.0;301.1415_61.5;403.202_66.1;417.1789_69.2 16 33 1926 1926_CNP0252258 0.8023930359478563 0.654821180420412 InChI=1S/C25H30O7/c1-13(2)5-6-14-11-15(7-8-17(14)26)23-22(30)21(29)20-19(28)12-18(27)16(24(20)32-23)9-10-25(3,4)31/h5,7-8,11-12,22-23,26-28,30-31H,6,9-10H2,1-4H3 348.0;1224.0;1224.0;1572.0;1684.0;1224.0;896.0;1572.0;1572.0;2132.0;1672.0;1672.0;2132.0;1156.0;1932.0;1144.0;1772.0;2020.0 2 55.0536:C([C])([C])=[C];81.0707:[C]([C]=C([C])[C])[c];83.0488:[C][C][c]c([c])[O];91.054:[C]([C]=C([C])[C])[c][c];95.0857:[C]([C]=C([C])[C])[c][c];109.0664:[c]1[c][c][c]c([C])c1[O];111.0438:[C][C][c]c([c][c][O])[O];113.0597:[C]([C][c][c][O])[C]([C])[O];115.0385:[c]([c])[C]([C]([C]=O)[O])[O];115.0748:[C]([C][c][c][O])[C]([C])[O];121.1023:[C]([C]=C([C])[C])[c][c][c][c];129.0549:[c]([c][c][C]([C][O])[O])[c][O];197.0769:[C]([C]c1c([c]c([c]c1[O])[O])[O])[C]([C])[O];227.0888:[C]([C]c([c][O])c([c]C([C][O])=O)[O])C([C])([C])[O];255.1183:[C]([C]c1c([c]c([c]c1O[C][C][O])[O])[O])C([C])([C])[O];301.1415:[C]([C]=C([C])[C])c1[c]c([c][c]c1[O])[C]2[C](C([c]c([c][C])O2)=O)[O];403.202:[C]([C]=C([C])[C])c([c][c][C]([C][O])Oc1c([C][C]C([C])([C])[O])c([c]c([c]1)[O])[O])c([c])[O];417.1789:[C]([C]=C([C])[C])c([c][c][C]1[C](C(c2c([c]c(c([C][C]C([C])([C])[O])c2O1)[O])[O])=O)[O])[c][O] 442.1991533 CNP0296972 C25H30O7 55.0536:[C4H7]+;81.0707:[C6H9]+;83.0488:[C5H6O]+H+;91.054:[C7H8-H]+;95.0857:[C7H10]+H+;109.0664:[C7H6O+2H]+H+;111.0438:[C6H7O2]+;113.0597:[C6H9O2]+;115.0385:[C5H4O3+2H]+H+;115.0748:[C6H9O2+H]+H+;121.1023:[C9H11+H]+H+;129.0549:[C6H6O3+2H]+H+;197.0769:[C10H11O4+H]+H+;227.0888:[C11H14O5]+H+;255.1183:[C13H17O5+H]+H+;301.1415:[C18H18O4+2H]+H+;403.202:[C23H29O6+H]+H+;417.1789:[C23H28O7]+H+ UHFFFAOYSA TTXHJBFFEOBUGM 130.77629492925033 55.0536_75.3;81.0707_64.6;83.0488_147.5;91.054_118.3;95.0857_121.4;109.0664_86.1;111.0438_676.2;113.0597_90.7;115.0385_83.0;115.0748_152.2;121.1023_76.8;129.0549_999.0;197.0769_69.2;227.0888_169.1;255.1183_81.5;301.1415_61.5;403.202_66.1;417.1789_69.2 18 33 1926 1926_CNP0296972 0.8024928960600837 0.6447978441793585 InChI=1S/C25H30O7/c1-21(2)17-12-24(28,32-22(17,3)9-6-18(26)31-21)11-16-5-4-8-23-14-25(16,23)20(27)30-19(23)15-7-10-29-13-15/h5-7,9-10,13,17,19-20,27-28H,4,8,11-12,14H2,1-3H3 696.0;1144.0;1404.0;1516.0;1044.0;1060.0;1244.0;796.0;696.0;1516.0;1144.0;1156.0;696.0;1044.0;1072.0 2 55.0536:[C]([C][C])=[C];81.0707:[C](=[C])[C]([C])[C][C];83.0488:[C](=[C][C]=O)[C][C];91.054:[C]=1[C][C][C]2[C][C]2[C]1;101.0593:C([C])(=O)O[C]([C])[C];102.063:[C]1[C][C]([O])O[C]1[C];111.0438:[C]=[C]C(=O)O[C]([C])[C];113.0597:[C]=[C]C(=O)O[C]([C])[C];115.0385:[C](=[C]C(=O)[O])[C]([C])[O];115.0748:[C]1[C]C([C])([O])O[C]1[C];159.1023:[C]1([C][C]([O])O[C]1[C])C([C])([C])[O];197.0769:[C]1=[C]C(=O)O[C]([C])[C]2[C][C]([O])OC12[C];301.1415:[C]=1[C][C][C]2[C][C]2C1[C]C3([C][C]4[C]([C])OC([C]=[C]C4([C])O3)=O)[O];403.202:[C]=1[C][C]C23[C]C3(C1[C]C4([C][C](C([C])([C])[O])C([C])([C])O4)[O])[C]([O])O[C]2c5[c][c]o[c]5;417.1789:[C]=1[C][C]C23[C]C3(C1[C]C4([C][C](C([C])([C])O[C]=O)[C]([C])O4)[O])[C]([O])O[C]2c5[c][c]o[c]5 442.1991532999999 CNP0322510 C25H30O7 55.0536:[C4H5+H]+H+;81.0707:[C6H8]+H+;83.0488:[C5H5O+H]+H+;91.054:[C7H7]+;101.0593:[C5H7O2+H]+H+;102.063:[C5H7O2+2H]+H+;111.0438:[C6H8O2-H]+;113.0597:[C6H8O2]+H+;115.0385:[C5H5O3+H]+H+;115.0748:[C6H9O2+H]+H+;159.1023:[C8H13O3+H]+H+;197.0769:[C10H12O4]+H+;301.1415:[C18H21O4]+;403.202:[C23H29O6+H]+H+;417.1789:[C23H28O7]+H+ UHFFFAOYSA ZBPMBABKCASYAK 128.77450449297658 55.0536_75.3;81.0707_64.6;83.0488_147.5;91.054_118.3;101.0593_922.2;102.063_63.0;111.0438_676.2;113.0597_90.7;115.0385_83.0;115.0748_152.2;159.1023_78.4;197.0769_69.2;301.1415_61.5;403.202_66.1;417.1789_69.2 15 33 1926 1926_CNP0322510 0.8040053522844681 0.639005953155594 InChI=1S/C25H30O7/c1-24(2)8-7-15-20(32-24)6-5-14(23(15)29)17(26)11-18(27)16-9-13-10-22(25(3,4)30)31-21(13)12-19(16)28/h5-6,9,12,17,22,26,28-30H,7-8,10-11H2,1-4H3 808.0;1224.0;2132.0;1168.0;1944.0;2144.0;808.0;708.0;1324.0;1572.0;1672.0;1672.0;2184.0;1944.0;2144.0;1772.0;2184.0;1772.0;1784.0;2144.0 2 55.0536:[C]([C])([C])[C];81.0707:[c]([c])[c][c][C][C];83.0488:[C]([C])([C]([C])[C])[O];95.0857:[C]([C][c][c])[C]([C])[C];97.1012:[C]([C][c][c])[C]([C])[C];101.0593:[C]([C])(C([C])([C])[O])[O];102.063:[C]([C])(C([C])([C])[O])[O];109.0664:[C]1[C][c][c]OC1([C])[C];111.0438:[c][c]c([C]([C])[O])[c][O];113.0597:[c][c]c([C]([C])[O])[c][O];115.0385:[C]([C][C]=O)([c][c][O])[O];115.0748:[C]([C])(C([C])([C])[O])O[c];121.1023:[c]([c])[c][c][C][C][C]([C])[C];123.1161:[c]([c])[c][c][C][C][C]([C])[C];129.0549:c([c])([C]([C][C]=O)[O])[c][O];143.071:[c]([c][c]O[C]C([C])([C])[O])[O];255.1183:c1([c]c(C([C][C][O])=O)[c][O])[C][C](C([C])([C])[O])O[c]1;301.1415:[c]1[c]c([C][C]C(c([c])c([c])[O])=O)c(c2[C][C]C([C])([C])Oc12)[O];403.202:[C]1[C]c([c]OC1([C])[C])c([c][C]([C]C(c2[c]c([C][C]C([C])([C])[O])[c][c]c2[O])=O)[O])[O];417.1789:[C]1[C]c([c]OC1([C])[C])c([c][C]([C]C(c2[c]c3[C][C](C([C])([C])[O])Oc3[c]c2[O])=O)[O])[O] 442.1991533 CNP0152284 C25H30O7 55.0536:[C4H8-H]+;81.0707:[C6H6+2H]+H+;83.0488:[C5H8O-H]+;95.0857:[C7H10]+H+;97.1012:[C7H10+2H]+H+;101.0593:[C5H10O2-H]+;102.063:[C5H10O2]+;109.0664:[C7H10O-H]+;111.0438:[C6H7O2]+;113.0597:[C6H7O2+H]+H+;115.0385:[C5H5O3+H]+H+;115.0748:[C6H10O2]+H+;121.1023:[C9H12]+H+;123.1161:[C9H12+2H]+H+;129.0549:[C6H6O3+2H]+H+;143.071:[C7H10O3]+H+;255.1183:[C13H16O5+2H]+H+;301.1415:[C18H18O4+2H]+H+;403.202:[C23H28O6+2H]+H+;417.1789:[C23H28O7]+H+ UHFFFAOYSA YNBZFDBSBQCJNU 127.61778862707315 55.0536_75.3;81.0707_64.6;83.0488_147.5;95.0857_121.4;97.1012_86.1;101.0593_922.2;102.063_63.0;109.0664_86.1;111.0438_676.2;113.0597_90.7;115.0385_83.0;115.0748_152.2;121.1023_76.8;123.1161_89.1;129.0549_999.0;143.071_103.0;255.1183_81.5;301.1415_61.5;403.202_66.1;417.1789_69.2 20 33 1926 1926_CNP0152284 0.79453222106994 0.6387677765398707 InChI=1S/C24H30N2O4S/c1-24(28)14-15-26(16-17-8-12-20(13-9-17)31(2,29)30)21(18-6-4-3-5-7-18)22(24)25-23(27)19-10-11-19/h3-9,12-13,19,21-22,28H,10-11,14-16H2,1-2H3,(H,25,27) 1224.0;1013.0;1729.0;1158.0;577.0;1144.0;1466.0;1977.0;1125.0;2077.0;1877.0;1001.0;1920.0;1266.0;1275.0;1244.0;1946.0 2 55.0536:[C][C][C][C];81.0707:[c][c]c([c][c])[C];83.0488:[C][C]C([C])([C])[O];91.054:[c]1[c]c([c][c][c]1)[C];102.063:[C]([C])([C]N=[C][O])[O];115.0385:[c]1[c][c][c]c([c]1)[C][C][N];129.0549:[c]1[c][c][c]c([c]1)[C][N][C][c];130.058:[c]1[c]c([c][c][c]1)[C][N][C][C];133.0511:[C]1[C][C]1C(=N[C][C][c][c])[O];143.071:[c]1[c][c][c]c([c]1)[C][N][C][c][c];147.065:[c]1[c][c][c]c([c]1)[C][C]N=[C][O];159.1023:[c]1[c][c][c]c([c]1)[C]N([C][C])[C][c];161.0801:[c]1[c][c][c]c([c]1)[C][C]([C]([C])[O])[N];197.0769:[c]1[c]c([c][c]c1S([C])=O)[C][N][C][C];227.0888:[c]1[c]c([c][c]c1S([C])(=O)=O)[C]N([C][C])[C];403.202:[c]([c])c([c])[C]1[C](C([C])([C][C]N1[C]c2[c][c]c([c][c]2)S([C])=O)[O])N=C([C]3[C][C]3)[O];417.1789:[c]([c])c([c])[C]1[C](C([C])([C][C]N1[C]c2[c][c]c([c][c]2)S([C])(=O)=O)[O])N=C([C]3[C][C]3)[O] 442.1926284399999 CNP0124564 C24H30N2O4S 55.0536:[C4H6]+H+;81.0707:[C6H6+2H]+H+;83.0488:[C5H9O-2H]+;91.054:[C7H6]+H+;102.063:[C4H6NO2+H]+H+;115.0385:[C8H7N-2H]+;129.0549:[C9H8N-H]+;130.058:[C9H10N-2H]+;133.0511:[C8H9NO-2H]+;143.071:[C10H9N]+;147.065:[C9H8NO]+H+;159.1023:[C11H12N]+H+;161.0801:[C10H11NO]+;197.0769:[C10H13NOS+H]+H+;227.0888:[C11H14NO2S+2H]+H+;403.202:[C22H28N2O3S+2H]+H+;417.1789:[C22H28N2O4S]+H+ UHFFFAOYSA AEACLOSWDATJJD 127.57022166333644 55.0536_75.3;81.0707_64.6;83.0488_147.5;91.054_118.3;102.063_63.0;115.0385_83.0;129.0549_999.0;130.058_103.0;133.0511_72.2;143.071_103.0;147.065_691.6;159.1023_78.4;161.0801_73.8;197.0769_69.2;227.0888_169.1;403.202_66.1;417.1789_69.2 17 33 1926 1926_CNP0124564 0.8078445690851971 0.6345953910388984 InChI=1S/C25H30O7/c1-14(2)5-4-11-25(3,31)12-10-17-18(27)13-19-20(21(17)28)22(29)23(30)24(32-19)15-6-8-16(26)9-7-15/h5-9,13,23-24,26-28,30-31H,4,10-12H2,1-3H3 348.0;1224.0;1160.0;448.0;1772.0;2032.0;1572.0;1572.0;2132.0;1672.0;908.0;708.0;2132.0;1572.0;1772.0;1156.0;1068.0;2020.0 2 55.0536:C([C])([C])=[C];83.0488:[C][C][C][C]([C])[O];85.1015:[C]([C][C])=C([C])[C];101.0593:[C][C]c([c][O])[c][O];109.0664:[c][c]c([c][c])[C][C][O];111.0438:[C][C]c(c([c])[O])[c][O];113.0597:[C]([C][c][c][O])[C]([C])[O];115.0385:[c]([c])[C]([C]([C]=O)[O])[O];115.0748:[C]([C][c][c][O])[C]([C])[O];121.1023:[C]([C][C][C]([C])[C])=C([C])[C];123.1161:[C]([C][C][C]([C])[C])=C([C])[C];129.0549:[c]([c][c][C]([C][O])[O])[c][O];143.071:[C]([C]c([c][O])[c][O])[C]([C])[O];159.1023:[C]([C]c([c][O])[c][O])C([C])([C])[O];197.0769:[C]([C]c1c([c]c([c]c1[O])[O])[O])[C]([C])[O];301.1415:[C]([C][C]C([C])([C][C]c1[c][c][c]c(c1[O])C([C][O])=O)[O])=C([C])[C];403.202:[C]([C][C]C([C])([C][C]c1c([c]c([c]c1[O])O[C]([c][c][c]c([c])[O])[C][O])[O])[O])=C([C])[C];417.1789:[C]([C][C]C([C])([C][C]c1c([c]c2c(c1[O])C([C]([C]([c][c][c][c][O])O2)[O])=O)[O])[O])=C([C])[C] 442.1991533 CNP0240002 C25H30O7 55.0536:[C4H7]+;83.0488:[C5H9O-2H]+;85.1015:[C6H11+H]+H+;101.0593:[C5H6O2+2H]+H+;109.0664:[C7H7O+H]+H+;111.0438:[C6H7O2]+;113.0597:[C6H9O2]+;115.0385:[C5H4O3+2H]+H+;115.0748:[C6H9O2+H]+H+;121.1023:[C9H15-2H]+;123.1161:[C9H15]+;129.0549:[C6H6O3+2H]+H+;143.071:[C7H10O3]+H+;159.1023:[C8H12O3+2H]+H+;197.0769:[C10H11O4+H]+H+;301.1415:[C18H21O4]+;403.202:[C23H29O6+H]+H+;417.1789:[C23H28O7]+H+ UHFFFAOYSA KOACYPDYSCNTPU 126.73694208541662 55.0536_75.3;83.0488_147.5;85.1015_73.8;101.0593_922.2;109.0664_86.1;111.0438_676.2;113.0597_90.7;115.0385_83.0;115.0748_152.2;121.1023_76.8;123.1161_89.1;129.0549_999.0;143.071_103.0;159.1023_78.4;197.0769_69.2;301.1415_61.5;403.202_66.1;417.1789_69.2 18 33 1926 1926_CNP0240002 0.7953660132194184 0.6327186016622939 InChI=1S/C25H30O7/c1-11-21(29)19-12-8-16-24(4)7-6-17(27)23(2,3)15(24)10-18(28)25(16,5)32-14(12)9-13(26)20(19)22(30)31-11/h6-7,9,11,15-16,18,21,26,28-29H,8,10H2,1-5H3 696.0;1392.0;1392.0;960.0;1404.0;1504.0;1392.0;1784.0;1920.0;2184.0;1439.0;1639.0;2020.0;2132.0;2020.0;1572.0;1060.0 2 55.0536:[C]([C])([C])[C];81.0707:[C](=[C])[C]([C])[C][C];83.0488:C([C])([C]([C])[C])=O;101.0593:[C][C][C]([C]([C])[O])[O];102.063:[C][C][C]([C]([C])[O])[O];109.0664:[C]=[C]C(C([C])([C])[C])=O;111.0438:[C]1([C])[C][c][c]C(=O)O1;113.0597:[c]([c])O[C]([C])[C]([C])[O];115.0385:[C]([C])([C]([c])[O])O[C]=O;121.1023:[C]1=[C][C]C([C])([C])[C][C]1[C];123.1161:[C]1=[C][C]C([C])([C])[C][C]1[C];129.0549:[c]([c][c]O[C]([C])[C][O])[O];130.058:[C]([C])([C]([c][c][c][O])[O])[O];143.071:[c]([c][c]O[C]([C])[C]([C])[O])[O];301.1415:[C]1=[C]C([C]([C])[C]2[C][C](C3([C])[C]([C][c]c([c][c][O])O3)C12[C])[O])=O;403.202:[C]1([C])[C](c2c3[C][C]4C([C])([C])[C]([C][C](C4([C])Oc3[c]c(c2C(=O)O1)[O])[O])[C]([C])[C])[O];417.1789:[C]1([C])[C](c2c3[C][C]4[C]([C])[C]([C][C](C4([C])Oc3[c]c(c2C(=O)O1)[O])[O])C([C])([C])[C]=O)[O] 442.1991533 CNP0255465 C25H30O7 55.0536:[C4H7]+;81.0707:[C6H8]+H+;83.0488:[C5H7O]+;101.0593:[C5H8O2]+H+;102.063:[C5H8O2+H]+H+;109.0664:[C7H9O]+;111.0438:[C6H4O2+2H]+H+;113.0597:[C6H8O2]+H+;115.0385:[C5H6O3]+H+;121.1023:[C9H12]+H+;123.1161:[C9H12+2H]+H+;129.0549:[C6H7O3+H]+H+;130.058:[C6H7O3+2H]+H+;143.071:[C7H9O3+H]+H+;301.1415:[C18H21O4]+;403.202:[C23H29O6+H]+H+;417.1789:[C23H28O7]+H+ UHFFFAOYSA KCLJXKIILUZVBN 126.362122870074 55.0536_75.3;81.0707_64.6;83.0488_147.5;101.0593_922.2;102.063_63.0;109.0664_86.1;111.0438_676.2;113.0597_90.7;115.0385_83.0;121.1023_76.8;123.1161_89.1;129.0549_999.0;130.058_103.0;143.071_103.0;301.1415_61.5;403.202_66.1;417.1789_69.2 17 33 1926 1926_CNP0255465 0.7972211953196182 0.6313292491755066 InChI=1S/C28H28NO4/c1-17-6-8-18(9-7-17)28-22-16-27(33-5)25(31-3)14-20(22)12-23-21-15-26(32-4)24(30-2)13-19(21)10-11-29(23)28/h6-11,13-16,28H,12H2,1-5H3/q+1 1324.0;1224.0;1324.0;1784.0;348.0;1324.0;2648.0;1324.0;1224.0;2550.0;2285.0;2285.0;1877.0;1772.0;1784.0;2142.0 2 55.0536:c([C])([c])[c];81.0707:[c][c]c([C])[c][c];83.0488:[c]([c])c([c])O[C];91.054:[c]1[c]c([C])[c][c][c]1;101.0593:c([c])([c]O[C])O[C];109.0664:c([c])([c])[c][c][c]O[C];111.0438:c([c])(c([c])O[C])O[C];113.0597:c([c])(c([c])O[C])O[C];129.0549:[c]1[c]c([C])[c][c]c1[C]([c])[n+];130.058:[c]([c]c([C])[c])c([c])[C][n+][c];143.071:[c]([c]c([C])[c])c([c])[C][n+][c][c];227.0888:[c]1[c][c][c]c([C]c2[c]c(c([c][c]2)O[C])O[C])[n+]1;255.1183:[c]1[c][c]c([c])c2[C]c3[c]c(c([c]c3[C][n+]12)O[C])O[C];301.1415:[c]1[c]c([C])[c][c]c1[C]2c3[c]c([c][c]c3[C]c4[c][c][c][c][n+]42)O[C];403.202:[c]([c]c([C])[c])c([c])[C]c1[c]c(c([c]c1[C][c]c2[c]c(c([c][c]2)O[C])O[C])O[C])O[C];417.1789:[c]([c][c][C])[c][C]1c2[c]c(c([c]c2[C]c3c4[c]c(c([c]c4[c][c][n+]31)O[C])O[C])O[C])O[C] 442.20128479609 CNP0395098 C28H28NO4+ 55.0536:[C4H5+H]+H+;81.0707:[C6H7+H]+H+;83.0488:[C5H4O+2H]+H+;91.054:[C7H7]+;101.0593:[C5H7O2+H]+H+;109.0664:[C7H6O+2H]+H+;111.0438:[C6H8O2-H]+;113.0597:[C6H8O2]+H+;129.0549:[C9H8N-H]+;130.058:[C9H9N-H]+;143.071:[C10H10N-H]+;227.0888:[C14H12NO2]+H+;255.1183:[C16H14NO2+2H]+H+;301.1415:[C21H16NO+2H]+H+;403.202:[C26H26O4]+H+;417.1789:[C26H26NO4]+H+ UHFFFAOYSA SGPKULBKXDBHAB 126.08465113274238 55.0536_75.3;81.0707_64.6;83.0488_147.5;91.054_118.3;101.0593_922.2;109.0664_86.1;111.0438_676.2;113.0597_90.7;129.0549_999.0;130.058_103.0;143.071_103.0;227.0888_169.1;255.1183_81.5;301.1415_61.5;403.202_66.1;417.1789_69.2 16 33 1926 1926_CNP0395098 0.7863531985446542 0.6285871248746728 InChI=1S/C25H30O7/c1-8-12(3)22(27)30-19-14(5)16-10-11-17(26)25(16,7)21(32-23(28)13(4)9-2)18-15(6)24(29)31-20(18)19/h8-11,14,16,18-21H,6H2,1-5,7H3 348.0;696.0;1639.0;360.0;460.0;1144.0;796.0;696.0;1508.0;1768.0;1508.0;1420.0;1060.0 2 55.0536:[C]([C])=[C][C];81.0707:[C]1=[C][C][C]([C])[C]1;83.0488:[C]([C])=C([C])[C]=O;101.0593:[C]([C])=C([C])C(=O)[O];109.0664:[C]1=[C][C]([C])[C]([C])C1=O;111.0438:[C]([C])=C([C])C(=O)O[C];113.0597:[C]([C])=C([C])C(=O)O[C];115.0748:[C]([C])C(=O)O[C][C][C];143.071:[C]([C])=C([C])C(=O)O[C][C][O];197.0769:[C]([C])=C([C])C(=O)O[C][C]1[C][C]C(=O)O1;301.1415:[C]([C])=C([C])C(=O)O[C]1[C]2C(=[C])C(=O)O[C]2[C][C]([C])[C]([C])[C]1[C];403.202:[C]([C])=C([C])C(=O)O[C]1[C]([C])[C]([C])[C]([C])[C]([C]2C(=[C])C(=O)O[C]21)OC(C([C])=[C][C])=O;417.1789:[C]([C])=C([C])C(=O)O[C]1[C]([C])[C]C([C])([C]=O)[C]([C]2C(=[C])C(=O)O[C]21)OC(C([C])=[C][C])=O 442.1991533 CNP0201606 C25H30O7 55.0536:[C4H7]+;81.0707:[C6H6+2H]+H+;83.0488:[C5H7O]+;101.0593:[C5H7O2+H]+H+;109.0664:[C7H7O+H]+H+;111.0438:[C6H8O2-H]+;113.0597:[C6H8O2]+H+;115.0748:[C6H8O2+2H]+H+;143.071:[C7H9O3+H]+H+;197.0769:[C10H10O4+2H]+H+;301.1415:[C18H22O4-H]+;403.202:[C23H29O6+H]+H+;417.1789:[C23H28O7]+H+ UHFFFAOYSA LTVWFBNFWKOHNF 125.53701329355664 55.0536_75.3;81.0707_64.6;83.0488_147.5;101.0593_922.2;109.0664_86.1;111.0438_676.2;113.0597_90.7;115.0748_152.2;143.071_103.0;197.0769_69.2;301.1415_61.5;403.202_66.1;417.1789_69.2 13 33 1926 1926_CNP0201606 0.8231725006855333 0.628500949220496 InChI=1S/C25H30O7/c1-7-12(5)20(26)19-22(28)14(24-15(23(19)29)10-18(31-24)11(3)4)9-16-21(27)13(6)17(8-2)32-25(16)30/h12,18,27-29H,3,7-10H2,1-2,4-6H3 1060.0;708.0;1432.0;808.0;2044.0;2144.0;1520.0;1056.0;796.0;696.0;1508.0;1072.0;1508.0;1060.0;960.0;1520.0 2 55.0536:C(=[C])([C])[C];81.0707:[C]([C])[c]c([C])[c];83.0488:C(=[C])([C])[C]([C])[O];91.054:C(=[C])([C])[C][C][c][c];95.0857:C(=[C])([C])[C][C][c][c];101.0593:c([C])(c([C])o)[c][O];109.0664:[C]([C])[c]c([C])c([c])[O];111.0438:[C]([C])c([c][C])oc=O;113.0597:[C]([C])c([c][C])oc=O;115.0385:c([C])([c]oc=O)[c][O];115.0748:[C]([C])c(c([C])[c][O])o;129.0549:c([C])(c([C])oc=O)[c][O];143.071:[C]([C])c(c([C])[c][O])oc=O;301.1415:[C]([C])[C]([C])C(c1c(c([C][c])c2c([C][C](C(=[C])[C])O2)c1[O])[O])=O;403.202:[C]([C])[C]([C])C(c1c(c([C][c]c(c([C])c([C][C])o)[O])c2c([C][C]([C][C])O2)c1[O])[O])=O;417.1789:[C]([C])[C]([C])C(c1c(c([C]c([c][O])c(=O)o[c][C][C])c2c([C][C](C(=[C])[C])O2)c1[O])[O])=O 442.1991533 CNP0199358 C25H30O7 55.0536:[C4H6]+H+;81.0707:[C6H7+H]+H+;83.0488:[C5H8O-H]+;91.054:[C7H8-H]+;95.0857:[C7H8+2H]+H+;101.0593:[C5H6O2+2H]+H+;109.0664:[C7H9O]+;111.0438:[C6H8O2-H]+;113.0597:[C6H8O2]+H+;115.0385:[C5H4O3+2H]+H+;115.0748:[C6H9O2+H]+H+;129.0549:[C6H6O3+2H]+H+;143.071:[C7H9O3+H]+H+;301.1415:[C18H21O4]+;403.202:[C23H28O6+2H]+H+;417.1789:[C23H27O7+H]+H+ UHFFFAOYSA IWSMQZHOBSLDCV 125.5198028961179 55.0536_75.3;81.0707_64.6;83.0488_147.5;91.054_118.3;95.0857_121.4;101.0593_922.2;109.0664_86.1;111.0438_676.2;113.0597_90.7;115.0385_83.0;115.0748_152.2;129.0549_999.0;143.071_103.0;301.1415_61.5;403.202_66.1;417.1789_69.2 16 33 1926 1926_CNP0199358 0.7888419619328816 0.628500949220496 InChI=1S/C25H30O7/c1-7-12(5)20(26)19-23(29)14(22(28)15-10-18(11(3)4)31-24(15)19)9-16-21(27)13(6)17(8-2)32-25(16)30/h12,18,27-29H,3,7-10H2,1-2,4-6H3 1060.0;708.0;1432.0;808.0;2044.0;2144.0;1520.0;1056.0;796.0;696.0;1508.0;1072.0;1508.0;1060.0;960.0;1520.0 2 55.0536:C(=[C])([C])[C];81.0707:[C]([C])[c]c([C])[c];83.0488:C(=[C])([C])[C]([C])[O];91.054:C(=[C])([C])[C][C][c][c];95.0857:C(=[C])([C])[C][C][c][c];101.0593:c([C])(c([C])o)[c][O];109.0664:[C]([C])[c]c([C])c([c])[O];111.0438:[C]([C])c([c][C])oc=O;113.0597:[C]([C])c([c][C])oc=O;115.0385:c([C])([c]oc=O)[c][O];115.0748:[C]([C])c(c([C])[c][O])o;129.0549:c([C])(c([C])oc=O)[c][O];143.071:[C]([C])c(c([C])[c][O])oc=O;301.1415:[C]([C])[C]([C])C(c1c(c([C][c])c(c2[C][C](C(=[C])[C])Oc21)[O])[O])=O;403.202:[C]([C])[C]([C])C(c1c(c([C][c]c(c([C])c([C][C])o)[O])c(c2[C][C]([C][C])Oc21)[O])[O])=O;417.1789:[C]([C])[C]([C])C(c1c(c([C]c([c][O])c(=O)o[c][C][C])c(c2[C][C](C(=[C])[C])Oc21)[O])[O])=O 442.1991533 CNP0261501 C25H30O7 55.0536:[C4H6]+H+;81.0707:[C6H7+H]+H+;83.0488:[C5H8O-H]+;91.054:[C7H8-H]+;95.0857:[C7H8+2H]+H+;101.0593:[C5H6O2+2H]+H+;109.0664:[C7H9O]+;111.0438:[C6H8O2-H]+;113.0597:[C6H8O2]+H+;115.0385:[C5H4O3+2H]+H+;115.0748:[C6H9O2+H]+H+;129.0549:[C6H6O3+2H]+H+;143.071:[C7H9O3+H]+H+;301.1415:[C18H21O4]+;403.202:[C23H28O6+2H]+H+;417.1789:[C23H27O7+H]+H+ UHFFFAOYSA WKTCTHHJINXGSJ 125.5198028961179 55.0536_75.3;81.0707_64.6;83.0488_147.5;91.054_118.3;95.0857_121.4;101.0593_922.2;109.0664_86.1;111.0438_676.2;113.0597_90.7;115.0385_83.0;115.0748_152.2;129.0549_999.0;143.071_103.0;301.1415_61.5;403.202_66.1;417.1789_69.2 16 33 1926 1926_CNP0261501 0.7888852468917027 0.626277151770628 InChI=1S/C25H30O7/c1-11-8-12-18(22(30)31-11)13(26)9-14-19(12)20(29)21-24(4)7-6-16(27)23(2,3)15(24)10-17(28)25(21,5)32-14/h6-7,9,11,15,17,20-21,26,28-29H,8,10H2,1-5H3 696.0;1392.0;1439.0;960.0;1404.0;1504.0;1392.0;1224.0;1920.0;2132.0;1439.0;1639.0;2020.0;2020.0;1492.0;1060.0 2 55.0536:[C]([C])([C])[C];81.0707:[C]=[C][C][C]([C])[C];83.0488:C([C])([C]([C])[C])=O;101.0593:[C][C][C]([C]([C])[O])[O];102.063:[C][C][C]([C]([C])[O])[O];109.0664:[C]=[C]C(C([C])([C])[C])=O;111.0438:[C]1([C])[C][c][c]C(=O)O1;113.0597:[c]([c])O[C]([C])[C]([C])[O];115.0385:[c]([c]c([c][C][O])[O])[O];121.1023:[C]1=[C][C]C([C])([C])[C][C]1[C];123.1161:[C]1=[C][C]C([C])([C])[C][C]1[C];129.0549:[c]([c][c]O[C]([C])[C][O])[O];143.071:[c]([c][c]O[C]([C])[C]([C])[O])[O];301.1415:c1([c]c2c([c][c]1)[C]([C]3[C]([C])[C]([C][C](C3([C])O2)[O])[C]([C])[C])[O])[O];403.202:[C]1([C])[C]c2c(c([c]c3c2[C]([C]4C([C])([C])[C]([C][C](C4([C])O3)[O])[C]([C])[C])[O])[O])C(=O)O1;417.1789:[C]1([C])[C]c2c(c([c]c3c2[C]([C]4[C]([C])[C]([C][C](C4([C])O3)[O])C([C])([C])[C]=O)[O])[O])C(=O)O1 442.1991533 CNP0436389 C25H30O7 55.0536:[C4H7]+;81.0707:[C6H8]+H+;83.0488:[C5H7O]+;101.0593:[C5H8O2]+H+;102.063:[C5H8O2+H]+H+;109.0664:[C7H9O]+;111.0438:[C6H6O2]+H+;113.0597:[C6H8O2]+H+;115.0385:[C5H4O3+2H]+H+;121.1023:[C9H12]+H+;123.1161:[C9H12+2H]+H+;129.0549:[C6H7O3+H]+H+;143.071:[C7H9O3+H]+H+;301.1415:[C18H22O4-H]+;403.202:[C23H29O6+H]+H+;417.1789:[C23H28O7]+H+ UHFFFAOYSA YXQWJUBIVWMQKE 125.07568166140136 55.0536_75.3;81.0707_64.6;83.0488_147.5;101.0593_922.2;102.063_63.0;109.0664_86.1;111.0438_676.2;113.0597_90.7;115.0385_83.0;121.1023_76.8;123.1161_89.1;129.0549_999.0;143.071_103.0;301.1415_61.5;403.202_66.1;417.1789_69.2 16 33 1926 1926_CNP0436389 0.7939465484887592 0.6104888059729785 InChI=1S/C25H30O7/c1-8-13(4)23(28)32-22-19-15(6)24(29)31-21(19)20(30-18(27)11-12(2)3)14(5)16-9-10-17(26)25(16,22)7/h8-11,14,16,19-22H,6H2,1-5,7H3 348.0;696.0;1639.0;360.0;1768.0;460.0;1508.0;1144.0;796.0;696.0;1420.0;1060.0 2 55.0536:C([C])([C])=[C];81.0707:[C]1=[C][C][C]([C])[C]1;83.0488:C([C])([C])=[C][C]=O;101.0593:C([C])([C])=[C]C(=O)[O];109.0664:[C]1=[C][C]([C])[C]([C])C1=O;111.0438:C([C])([C])=[C]C(=O)O[C];113.0597:C([C])([C])=[C]C(=O)O[C];143.071:C([C])([C])=[C]C(=O)O[C][C][O];197.0769:[C]([C])[C]([C]1[C]C(=[C])C(=O)O1)OC([C])=O;301.1415:[C]([C])=C([C])C(=O)O[C]1[C]2C(=[C])C(=O)O[C]2[C][C]([C])[C]([C])[C]1[C];403.202:[C]([C])=C([C])C(=O)O[C]1[C]2C(=[C])C(=O)O[C]2[C]([C]([C])[C]([C])[C]1[C])OC([C]=C([C])[C])=O;417.1789:[C]([C])=C([C])C(=O)O[C]1[C]2C(=[C])C(=O)O[C]2[C]([C]([C])[C]C1([C])[C]=O)OC([C]=C([C])[C])=O 442.1991533 CNP0273071 C25H30O7 55.0536:[C4H7]+;81.0707:[C6H6+2H]+H+;83.0488:[C5H7O]+;101.0593:[C5H7O2+H]+H+;109.0664:[C7H7O+H]+H+;111.0438:[C6H8O2-H]+;113.0597:[C6H8O2]+H+;143.071:[C7H9O3+H]+H+;197.0769:[C10H10O4+2H]+H+;301.1415:[C18H22O4-H]+;403.202:[C23H29O6+H]+H+;417.1789:[C23H28O7]+H+ UHFFFAOYSA FWQMAPNSBVFNPC 121.92254393736992 55.0536_75.3;81.0707_64.6;83.0488_147.5;101.0593_922.2;109.0664_86.1;111.0438_676.2;113.0597_90.7;143.071_103.0;197.0769_69.2;301.1415_61.5;403.202_66.1;417.1789_69.2 12 33 1926 1926_CNP0273071 0.8143947106769842 0.6083198413374269 InChI=1S/C25H30O7/c1-13-16-12-22(6,19(28)29)15(3)25(18(27)14(2)31-20(25)30)23(16,7)10-11-24(13)9-8-17(26)32-21(24,4)5/h8-9,14H,3,10-12H2,1-2,4-7H3,(H,28,29) 696.0;1244.0;1756.0;1256.0;1668.0;1768.0;1060.0;1416.0;796.0;696.0;1668.0;1768.0;1616.0;1056.0;1072.0 2 55.0536:[C](=[C])[C][C];81.0707:[C](=[C])[C]([C])[C][C];83.0488:[C](=[C])[C]([C])[C]=O;95.0857:[C]([C])[C]([C])[C]([C])[C];97.1012:[C]([C])[C]([C])[C]([C])[C];101.0593:C([C])(=O)O[C]([C])[C];109.0664:[C](=[C][C]=O)[C][C]([C])[C];111.0438:[C](=[C])C([C])([C])C(=O)[O];113.0597:[C](=[C])C([C])([C])C(=O)[O];121.1023:[C](=[C])C([C])([C][C])[C]([C])[C];123.1161:[C](=[C])C([C])([C][C])[C]([C])[C];197.0769:[C]([C])C([C](C(=[C])[C]([C])C(=O)[O])[C]=O)=O;301.1415:[C][C]C1([C])C([C]C([C])(C(=[C])C21C([C]([C])OC2=O)=O)[C]=O)=[C][C];403.202:[C]1[C]C2([C])C([C]C([C])(C(=[C])C32C([C]([C])OC3=O)=O)C(=O)[O])=C([C])C1([C])C([C])([C])[O];417.1789:[C]1[C]C2([C])C([C]C([C])(C(=[C])C32C([C]([C])OC3=O)=O)C(=O)[O])=C([C])[C]1C([C])([C])O[C]=O 442.1991532999999 CNP0399212 C25H30O7 55.0536:[C4H4+2H]+H+;81.0707:[C6H7+H]+H+;83.0488:[C5H4O+2H]+H+;95.0857:[C7H11]+;97.1012:[C7H11+H]+H+;101.0593:[C5H7O2+H]+H+;109.0664:[C7H8O]+H+;111.0438:[C6H8O2-H]+;113.0597:[C6H8O2]+H+;121.1023:[C9H13]+;123.1161:[C9H13+H]+H+;197.0769:[C10H10O4+2H]+H+;301.1415:[C18H20O4]+H+;403.202:[C23H29O6+H]+H+;417.1789:[C23H28O7]+H+ UHFFFAOYSA QDBOCUROZBHJGR 121.48937352787291 55.0536_75.3;81.0707_64.6;83.0488_147.5;95.0857_121.4;97.1012_86.1;101.0593_922.2;109.0664_86.1;111.0438_676.2;113.0597_90.7;121.1023_76.8;123.1161_89.1;197.0769_69.2;301.1415_61.5;403.202_66.1;417.1789_69.2 15 33 1926 1926_CNP0399212 0.8068685559042421 0.6076684115442795 InChI=1S/C25H30O7/c1-4-14(2)24(29)31-21-11-17-19(32-25(21,3)15-8-6-5-7-9-15)12-20-22(23(17)28)18(27)10-16(13-26)30-20/h4,10,12,15,21,26,28H,5-9,11,13H2,1-3H3 348.0;1508.0;1504.0;360.0;448.0;1056.0;1156.0;460.0;1256.0;796.0;696.0;1268.0;1068.0;2032.0;1144.0;1060.0 2 55.0536:[C]([C])=[C][C];81.0707:[C]([C])[C]([C])[C][C];83.0488:[C]([C])=C([C])[C]=O;85.1015:[C]1[C][C][C][C][C]1;95.0857:[C]1[C][C][C][C]([C]1)[C];97.1012:[C]1[C][C][C][C]([C]1)[C];101.0593:[C]([C])=C([C])C(=O)[O];109.0664:[C]1[C][C][C][C]([C]1)[C][O];111.0438:[C]([C])=C([C])C(=O)O[C];113.0597:[C]([C])=C([C])C(=O)O[C];121.1023:[C]1[C][C][C][C]([C]1)[C]([C])[C];123.1161:[C]1[C][C][C][C]([C]1)[C]([C])[C];197.0769:[C]([C])=C([C])C(=O)O[C][C]c([c][O])[c][O];301.1415:[C]1[C][C][C][C]([C]1)[C]([C])Oc2[c]c3c(c([c][c]o3)=O)c(c2[C])[O];403.202:[C]([C])=C([C])C(=O)O[C]1[C]c2c([c]c([c]c2[O])o[c][C][O])OC1([C])[C]3[C][C][C][C][C]3;417.1789:[C]1[C][C][C][C]([C]1)C2([C])[C]([C]c3c([c]c(c(c=O)c3[O])o[c][C][O])O2)OC(C([C])=[C])=O 442.1991533 CNP0064514 C25H30O7 55.0536:[C4H7]+;81.0707:[C6H10-H]+;83.0488:[C5H7O]+;85.1015:[C6H11+H]+H+;95.0857:[C7H11]+;97.1012:[C7H11+H]+H+;101.0593:[C5H7O2+H]+H+;109.0664:[C7H11O-2H]+;111.0438:[C6H8O2-H]+;113.0597:[C6H8O2]+H+;121.1023:[C9H15-2H]+;123.1161:[C9H15]+;197.0769:[C10H11O4+H]+H+;301.1415:[C18H19O4+H]+H+;403.202:[C23H29O6+H]+H+;417.1789:[C23H26O7+2H]+H+ UHFFFAOYSA WANDESKVBBCUPT 121.3592745370314 55.0536_75.3;81.0707_64.6;83.0488_147.5;85.1015_73.8;95.0857_121.4;97.1012_86.1;101.0593_922.2;109.0664_86.1;111.0438_676.2;113.0597_90.7;121.1023_76.8;123.1161_89.1;197.0769_69.2;301.1415_61.5;403.202_66.1;417.1789_69.2 16 33 1926 1926_CNP0064514 0.7831702437061119 0.5997162530827407 InChI=1S/C25H30O7/c1-8-11(3)22(26)29-15-10-13(5)16-18(19-17(15)14(6)24(28)30-19)25(7)21(32-25)20(16)31-23(27)12(4)9-2/h8-9,15,17-21H,6,10H2,1-5,7H3 348.0;696.0;360.0;1504.0;460.0;1504.0;1392.0;796.0;696.0;1404.0;1144.0;1520.0 2 55.0536:[C]([C])=[C][C];83.0488:[C]([C])=C([C])[C]=O;101.0593:[C]([C])=C([C])C(=O)[O];109.0664:[C]([C])=[C][C]C1([C])[C]O1;111.0438:[C]([C])=C([C])C(=O)O[C];113.0597:[C]([C])=C([C])C(=O)O[C];115.0385:[C]1([C]O[C]=O)[C]([C])O1;143.071:[C]([C])=C([C])C(=O)O[C][C][O];197.0769:[C]([C])=C([C])C(=O)O[C][C]C(=[C])C(=O)[O];301.1415:[C]([C])=C([C])C(=O)O[C]([C])[C]1C(=[C])C(=O)O[C]1[C]([C]=[C][C])[C][C];403.202:[C]([C])=C([C])C(=O)O[C]1[C]C([C])=C2[C]([C]([C]1[C])[O])C3([C])[C]([C]2OC(C([C])=[C][C])=O)O3;417.1789:[C]([C])=C([C])C(=O)O[C]1[C]C([C])=C2[C]([C]([C]1)O[C]=O)C3([C])[C]([C]2OC(C([C])=[C][C])=O)O3 442.1991532999999 CNP0345139 C25H30O7 55.0536:[C4H7]+;83.0488:[C5H7O]+;101.0593:[C5H7O2+H]+H+;109.0664:[C7H8O]+H+;111.0438:[C6H8O2-H]+;113.0597:[C6H8O2]+H+;115.0385:[C5H5O3+H]+H+;143.071:[C7H9O3+H]+H+;197.0769:[C10H11O4+H]+H+;301.1415:[C18H21O4]+;403.202:[C23H28O6+2H]+H+;417.1789:[C23H28O7]+H+ UHFFFAOYSA CECNRNDKGJECOW 119.77112520499138 55.0536_75.3;83.0488_147.5;101.0593_922.2;109.0664_86.1;111.0438_676.2;113.0597_90.7;115.0385_83.0;143.071_103.0;197.0769_69.2;301.1415_61.5;403.202_66.1;417.1789_69.2 12 33 1926 1926_CNP0345139 0.8034025067431247 0.5994572824398269 InChI=1S/C20H33N3O6S/c1-20(2,3)29-19(28)23-9-5-6-15(23)17(25)22-10-7-13(8-11-22)16(24)21-14(12-30-4)18(26)27/h13-15H,5-12H2,1-4H3,(H,21,24)(H,26,27)/p-1 958.0;1549.0;915.0;1161.0;305.0;305.0;915.0;1015.0;1168.0;853.0;653.0;665.0;1101.0 2 55.0536:[C]([C][C])[C];83.0488:[C]([C][C])[C][C]=O;91.054:[C]([C]S[C])[N];101.0593:C([C])([C])([C])O[C]=O;102.063:C([C])([C])([C])O[C]=O;111.0438:[C]1[C][C][N][C]1C([N])=O;113.0597:[C]1[C][C][N][C]1C([N])=O;130.058:[C]([C])(C(=O)[O])N=C([C])[O-];197.0769:[C]1[C][C]([C][C][N]1)C(=N[C][C]S[C])[O-];217.0658:[C][C][C]([C])C(=N[C]([C]S[C])C(=O)[O])[O-];227.0888:[C]1[C][C]([C][C][N]1)C(=N[C]([C]S[C])[C]=O)[O-];255.1183:[C]1[C][C]([C][C]N1C([C][C])=O)C(=N[C][C]S[C])[O-];417.1789:[C]([C][C]([C])C(=N[C]([C]S[C])C(=O)[O])[O-])[N]C([C]([C])N([C])C(=O)OC([C])([C])[C])=O 442.20173032390994 CNP0042646 C20H32N3O6S- 55.0536:[C4H7]+;83.0488:[C5H7O]+;91.054:[C3H6NS+2H]+H+;101.0593:[C5H9O2]+;102.063:[C5H9O2]+H+;111.0438:[C5H7N2O]+;113.0597:[C5H7N2O+H]+H+;130.058:[C5H5NO3+2H]+H+;197.0769:[C9H15N2OS-2H]+;217.0658:[C9H14NO3S]+H+;227.0888:[C10H14N2O2S]+H+;255.1183:[C12H17N2O2S+H]+H+;417.1789:[C18H28N3O6S+2H]+H+ UHFFFAOYSA GSHBZIROFLLWJC 119.7194054039398 55.0536_75.3;83.0488_147.5;91.054_118.3;101.0593_922.2;102.063_63.0;111.0438_676.2;113.0597_90.7;130.058_103.0;197.0769_69.2;217.0658_75.3;227.0888_169.1;255.1183_81.5;417.1789_69.2 13 33 1926 1926_CNP0042646 0.8203987286287262 0.589774376613391 InChI=1S/C25H30O7/c1-4-6-8-10-15-12-16(30-3)13-19-21(15)25(29)32-20-14-18(26)22(24(27)28)17(23(20)31-19)11-9-7-5-2/h12-14,26H,4-11H2,1-3H3,(H,27,28) 796.0;1772.0;1572.0;1572.0;1324.0;1324.0;1224.0;1572.0;1572.0;1672.0;1772.0;1584.0;1784.0;1772.0;1772.0;1944.0;2044.0;1572.0;2032.0 2 55.0536:[C]([C])[C][C];81.0707:[C]([C])[C][C][c][c];83.0488:[c]([C])[c][c]O[C];85.1015:[C]([C])[C][C][C][c];95.0857:[C]([C])[C][C][C][c][c];97.1012:[C]([C])[C][C][C][c][c];109.0664:[C]([C])[c][c]c([c])O[C];111.0438:[C]([C])[C][c][c]C(=O)[O];113.0597:[C]([C])[C][c][c]C(=O)[O];115.0385:[c]([C])c([c][O])C(=O)[O];121.1023:[C]([C])[C][C][C][c][c][c][c];123.1161:[C]([C])[C][C][C][c][c][c][c];129.0549:[C]([C])[c]c([c][O])C(=O)[O];143.071:[C]([C])[C][c]c([c][O])C(=O)[O];197.0769:[C]([C])[C][C][C]c([c]C(=O)[O])c([c][O])[O];227.0888:[C]([C])[C][C][C]c(c([c][O])C(=O)[O])c([c][O])[O];301.1415:[C]([C])[C][C][C][c]c1[c]OC(c2c([C][C])[c]c([c]c2O1)O[C])=O;403.202:[C]([C])[C][C][C][c][c]c([c][c]O[C])Oc1c([C][C][C][C][C])c(c([c]c1[O])[O])C(=O)[O];417.1789:[C]([C])[C][C][C]c1c(c([c]c2c1Oc([c][c]O[C])c([c][C][C][C][C])C(=O)O2)[O])C(=O)[O] 442.1991533 CNP0160468 C25H30O7 55.0536:[C4H8-H]+;81.0707:[C6H9]+;83.0488:[C5H6O]+H+;85.1015:[C6H11+H]+H+;95.0857:[C7H12-H]+;97.1012:[C7H12]+H+;109.0664:[C7H9O]+;111.0438:[C6H7O2]+;113.0597:[C6H7O2+H]+H+;115.0385:[C5H4O3+2H]+H+;121.1023:[C9H12]+H+;123.1161:[C9H12+2H]+H+;129.0549:[C6H6O3+2H]+H+;143.071:[C7H8O3+2H]+H+;197.0769:[C10H12O4]+H+;227.0888:[C11H13O5+H]+H+;301.1415:[C18H20O4]+H+;403.202:[C23H29O6+H]+H+;417.1789:[C23H26O7+2H]+H+ UHFFFAOYSA RWVJYKHAFMWADK 117.78560334317392 55.0536_75.3;81.0707_64.6;83.0488_147.5;85.1015_73.8;95.0857_121.4;97.1012_86.1;109.0664_86.1;111.0438_676.2;113.0597_90.7;115.0385_83.0;121.1023_76.8;123.1161_89.1;129.0549_999.0;143.071_103.0;197.0769_69.2;227.0888_169.1;301.1415_61.5;403.202_66.1;417.1789_69.2 19 33 1926 1926_CNP0160468 0.7710128907414933 0.5752676639835452 InChI=1S/C25H30O7/c1-13(2)14(7-8-25(3,4)31)9-17-19(28)11-20(29)23-21(30)12-22(32-24(17)23)16-6-5-15(26)10-18(16)27/h5-6,10-11,14,22,26-29,31H,1,7-9,12H2,2-4H3 1224.0;696.0;796.0;1772.0;896.0;796.0;696.0;1572.0;448.0;2132.0;2132.0;908.0;708.0;2132.0;1168.0;1508.0 2 55.0536:C(=[C])([C])[C];81.0707:C(=[C])([C])[C]([C])[C];83.0488:[c]([c])[c]c([c])[O];85.1015:C(=[C])([C])[C]([C])[C];95.0857:[C][C][C]([C])C(=[C])[C];97.1012:[C][C][C]([C])C(=[C])[C];109.0664:C(=[C])([C])[C][C][c][c][O];111.0438:[c]1[c]c([c]c([c]1)[O])[O];113.0597:c([c])(c([c])[O])[C]([C])[O];115.0385:[c]([c]c([c][C][O])[O])[O];121.1023:[C]([C][C]C(=[C])[C])[C]([C])[C];123.1161:[C]([C][C]C(=[C])[C])[C]([C])[C];129.0549:[c]([c]c([c][C]([C])[O])[O])[O];301.1415:[C]([C][C]([C]c1[c][c]c(c(C([C])=O)c1[O])[O])C(=[C])[C])C([C])([C])[O];403.202:[c]1[c]c([c]c(c1[C]([C])Oc2c([C][C]([C][C]C([C])([C])[O])[C][C])c([c]c([c]2)[O])[O])[O])[O];417.1789:[C]([C][C]([C]c1c([c]c(c2C([C][C]([c]c([c][c][O])[O])Oc12)=O)[O])[O])C(=[C])[C])C([C])([C])[O] 442.1991533 CNP0140017 C25H30O7 55.0536:[C4H6]+H+;81.0707:[C6H10-H]+;83.0488:[C5H4O+2H]+H+;85.1015:[C6H10+2H]+H+;95.0857:[C7H12-H]+;97.1012:[C7H12]+H+;109.0664:[C7H9O]+;111.0438:[C6H5O2+H]+H+;113.0597:[C6H6O2+2H]+H+;115.0385:[C5H4O3+2H]+H+;121.1023:[C9H15-2H]+;123.1161:[C9H15]+;129.0549:[C6H6O3+2H]+H+;301.1415:[C18H22O4-H]+;403.202:[C23H28O6+2H]+H+;417.1789:[C23H28O7]+H+ UHFFFAOYSA PFTQIVMILQKDQN 114.88842440935174 55.0536_75.3;81.0707_64.6;83.0488_147.5;85.1015_73.8;95.0857_121.4;97.1012_86.1;109.0664_86.1;111.0438_676.2;113.0597_90.7;115.0385_83.0;121.1023_76.8;123.1161_89.1;129.0549_999.0;301.1415_61.5;403.202_66.1;417.1789_69.2 16 33 1926 1926_CNP0140017 0.7681492345674049 0.5752620234784627 InChI=1S/C25H30O7/c1-13(2)4-5-15(14(3)12-26)8-18-20(29)10-21(30)24-22(31)11-23(32-25(18)24)17-7-6-16(27)9-19(17)28/h4,6-7,9-10,14-15,23,26-30H,5,8,11-12H2,1-3H3 348.0;1224.0;796.0;1772.0;896.0;796.0;696.0;2032.0;448.0;2132.0;2132.0;908.0;708.0;2132.0;796.0;2020.0 2 55.0536:C([C])([C])=[C];81.0707:[C]([C]=C([C])[C])[C];83.0488:[c]([c])[c]c([c])[O];85.1015:[C]([C]=C([C])[C])[C];95.0857:[C]([C]=C([C])[C])[C][C];97.1012:[C]([C]=C([C])[C])[C][C];109.0664:[c]([c])c(c([c])[O])[C][C];111.0438:[c]1[c]c([c]c([c]1)[O])[O];113.0597:c([c])(c([c])[O])[C]([C])[O];115.0385:[c]([c]c([c][C][O])[O])[O];121.1023:[C]([C]=C([C])[C])[C][C]([C])[C];123.1161:[C]([C]=C([C])[C])[C][C]([C])[C];129.0549:[c]([c]c([c][C]([C])[O])[O])[O];301.1415:[C]([C]=C([C])[C])[C]([C]c1c([c]c(c2C([C][C]Oc12)=O)[O])[O])[C][C];403.202:[C]([C]=C([C])[C])[C]([C]c1c([c]c([c]c1O[C]([C])c([c])c([c][c][O])[O])[O])[O])[C]([C])[C][O];417.1789:[C]([C]=C([C])[C])[C]([C]c1c([c]c(c2C([C][C]([c]c([c][c][O])[O])Oc12)=O)[O])[O])[C]([C])[C][O] 442.1991533 CNP0262638 C25H30O7 55.0536:[C4H7]+;81.0707:[C6H10-H]+;83.0488:[C5H4O+2H]+H+;85.1015:[C6H10+2H]+H+;95.0857:[C7H12-H]+;97.1012:[C7H12]+H+;109.0664:[C7H7O+H]+H+;111.0438:[C6H5O2+H]+H+;113.0597:[C6H6O2+2H]+H+;115.0385:[C5H4O3+2H]+H+;121.1023:[C9H15-2H]+;123.1161:[C9H15]+;129.0549:[C6H6O3+2H]+H+;301.1415:[C18H22O4-H]+;403.202:[C23H29O6+H]+H+;417.1789:[C23H28O7]+H+ UHFFFAOYSA ZKKGYEOMZNZTOJ 114.88729792722458 55.0536_75.3;81.0707_64.6;83.0488_147.5;85.1015_73.8;95.0857_121.4;97.1012_86.1;109.0664_86.1;111.0438_676.2;113.0597_90.7;115.0385_83.0;121.1023_76.8;123.1161_89.1;129.0549_999.0;301.1415_61.5;403.202_66.1;417.1789_69.2 16 33 1926 1926_CNP0262638 0.7663122078958232 0.5666084959454674 InChI=1S/C25H30O7/c1-4-6-8-10-15-12-16(26)13-20(31-3)25(15)22-17(11-9-7-5-2)21(23(28)29)18(27)14-19(22)32-24(25)30/h12-14,27H,4-11H2,1-3H3,(H,28,29) 796.0;1508.0;1044.0;1144.0;1060.0;796.0;696.0;1044.0;1144.0;1672.0;1604.0;1703.0;1803.0;1772.0;1772.0;1572.0;1060.0 2 55.0536:[C]([C])[C][C];81.0707:[C]([C])[C][C][C]=[C];83.0488:[C]([C])[C]=[C][C]=O;85.1015:[C]([C])[C][C][C][C];95.0857:[C]([C])[C][C][C][C]=[C];97.1012:[C]([C])[C][C][C][C]=[C];109.0664:[C]([C])[C][C][C]=[C][C]=O;111.0438:[C]=[C]C([C]=[C]O[C])=O;113.0597:[C]([C])[C][c][c]C(=O)[O];115.0385:C(=[C])([C]C(=O)[O])O[C];121.1023:[C]([C])[C][C][C][C]=[C][C][C];123.1161:[C]([C])[C][C][C][C]=[C][C][C];129.0549:[C]([C])[c]c([c][O])C(=O)[O];143.071:[C]([C])[C][c]c([c][O])C(=O)[O];301.1415:[C]([C])[C][C][C][c]c1[c]OC(C21C([C][C])=[C]C([C]=C2O[C])=O)=O;403.202:[C]([C])[C][C][C][C]C1(C(=[C])O[C])c2c([C][C][C][C][C])c(c([c]c2OC1=O)[O])C(=O)[O];417.1789:[C]([C])[C][C][C]c1c(c([c]c2c1C([C][C][C][C][C])(C(=[C][C]=O)O[C])C(=O)O2)[O])C(=O)[O] 442.1991533 CNP0214208 C25H30O7 55.0536:[C4H8-H]+;81.0707:[C6H9]+;83.0488:[C5H5O+H]+H+;85.1015:[C6H11+H]+H+;95.0857:[C7H12-H]+;97.1012:[C7H12]+H+;109.0664:[C7H9O]+;111.0438:[C6H5O2+H]+H+;113.0597:[C6H7O2+H]+H+;115.0385:[C5H4O3+2H]+H+;121.1023:[C9H13]+;123.1161:[C9H13+H]+H+;129.0549:[C6H6O3+2H]+H+;143.071:[C7H8O3+2H]+H+;301.1415:[C18H20O4]+H+;403.202:[C23H29O6+H]+H+;417.1789:[C23H26O7+2H]+H+ UHFFFAOYSA LOGCRVAWKCZXQM 113.15907608182424 55.0536_75.3;81.0707_64.6;83.0488_147.5;85.1015_73.8;95.0857_121.4;97.1012_86.1;109.0664_86.1;111.0438_676.2;113.0597_90.7;115.0385_83.0;121.1023_76.8;123.1161_89.1;129.0549_999.0;143.071_103.0;301.1415_61.5;403.202_66.1;417.1789_69.2 17 33 1926 1926_CNP0214208 0.7636128039172227 0.5616713478302674 InChI=1S/C25H30O7/c1-14(5-4-10-25(2,3)31)6-8-16-18(27)12-22-23(24(16)30)20(29)13-21(32-22)15-7-9-17(26)19(28)11-15/h6-7,9,11-12,21,26-28,30-31H,4-5,8,10,13H2,1-3H3 1224.0;696.0;796.0;1772.0;808.0;796.0;696.0;1572.0;448.0;2036.0;2132.0;908.0;708.0;2132.0;1168.0;2020.0 2 55.0536:C([C])([C])=[C];81.0707:[C]([C][C])C([C])=[C];83.0488:[c][c][c][c][c][O];85.1015:[C][C][C][C]([C])[C];95.0857:[C]([C][C])C([C])=[C][C];97.1012:[C]([C][C])C([C])=[C][C];109.0664:[C]([C]=C([C])[C])[c][c][O];111.0438:[c]1[c][c][c]c(c1[O])[O];113.0597:[C]([C])c(c([c])[O])[c][O];115.0385:[c]([c]c([c][O])[O])[C][O];121.1023:[C]([C][C][C]([C])[C])C([C])=[C];123.1161:[C]([C][C][C]([C])[C])C([C])=[C];129.0549:[c]([c]c([c][O])[O])[C]([C])[O];301.1415:[C]([C][C]C([C])([C])[O])C([C])=[C][C]c1[c][c]c(c(C([C])=O)c1[O])[O];403.202:[C]([C][C]C([C])([C])[O])C([C])=[C][C]c1c([c]c([c]c1[O])O[C]([C])[c][c]c(c([c])[O])[O])[O];417.1789:[C]([C][C]C([C])([C])[O])C([C])=[C][C]c1c([c]c2c(C([C][C]([c][c]c([c][O])[O])O2)=O)c1[O])[O] 442.1991533 CNP0221948 C25H30O7 55.0536:[C4H6]+H+;81.0707:[C6H10-H]+;83.0488:[C5H4O+2H]+H+;85.1015:[C6H11+H]+H+;95.0857:[C7H12-H]+;97.1012:[C7H12]+H+;109.0664:[C7H9O]+;111.0438:[C6H5O2+H]+H+;113.0597:[C6H6O2+2H]+H+;115.0385:[C5H4O3+2H]+H+;121.1023:[C9H15-2H]+;123.1161:[C9H15]+;129.0549:[C6H6O3+2H]+H+;301.1415:[C18H22O4-H]+;403.202:[C23H29O6+H]+H+;417.1789:[C23H28O7]+H+ UHFFFAOYSA LKKMBXHWLZIZLK 112.17306347666042 55.0536_75.3;81.0707_64.6;83.0488_147.5;85.1015_73.8;95.0857_121.4;97.1012_86.1;109.0664_86.1;111.0438_676.2;113.0597_90.7;115.0385_83.0;121.1023_76.8;123.1161_89.1;129.0549_999.0;301.1415_61.5;403.202_66.1;417.1789_69.2 16 33 1926 1926_CNP0221948 0.7614499983703792 0.5514598526725111 InChI=1S/C25H30O7/c1-13(2)8-9-14(25(3,4)31)10-15-18(28)11-19(29)23-20(30)12-21(32-24(15)23)22-16(26)6-5-7-17(22)27/h5-8,11,14,21,26-29,31H,9-10,12H2,1-4H3 348.0;1224.0;796.0;1772.0;896.0;796.0;696.0;448.0;2132.0;2032.0;908.0;708.0;2132.0;1168.0;2020.0 2 55.0536:C([C])([C])=[C];81.0707:[C]([C]=C([C])[C])[C];83.0488:[c][c][c]c([c])[O];85.1015:[C]([C]=C([C])[C])[C];95.0857:[C]([C]=C([C])[C])[C][C];97.1012:[C]([C]=C([C])[C])[C][C];111.0438:[c]1[c][c]c([c]c1[O])[O];113.0597:c([c])(c([c][O])[C][C])[O];115.0385:[C]([C])(c([c][O])[c][O])[O];121.1023:[C]([C]=C([C])[C])[C][C]([C])[C];123.1161:[C]([C]=C([C])[C])[C][C]([C])[C];129.0549:c([c])(c([c][O])[C]([C])[O])[O];301.1415:[C]([C]=C([C])[C])[C]([C]c1[c][c]c(c(C([C])=O)c1[O])[O])C([C])([C])[O];403.202:[C]([C]=C([C])[C])[C]([C]c1c([c]c([c]c1O[C]([C])c(c([c])[O])c([c])[O])[O])[O])C([C])([C])[O];417.1789:[C]([C]=C([C])[C])[C]([C]c1c([c]c(c2C([C][C](c(c([c])[O])[c][O])Oc12)=O)[O])[O])C([C])([C])[O] 442.1991533 CNP0426570 C25H30O7 55.0536:[C4H7]+;81.0707:[C6H10-H]+;83.0488:[C5H4O+2H]+H+;85.1015:[C6H10+2H]+H+;95.0857:[C7H12-H]+;97.1012:[C7H12]+H+;111.0438:[C6H5O2+H]+H+;113.0597:[C6H6O2+2H]+H+;115.0385:[C5H5O3+H]+H+;121.1023:[C9H15-2H]+;123.1161:[C9H15]+;129.0549:[C6H6O3+2H]+H+;301.1415:[C18H22O4-H]+;403.202:[C23H29O6+H]+H+;417.1789:[C23H28O7]+H+ UHFFFAOYSA XSBKAPZUMVFRED 110.13369526080342 55.0536_75.3;81.0707_64.6;83.0488_147.5;85.1015_73.8;95.0857_121.4;97.1012_86.1;111.0438_676.2;113.0597_90.7;115.0385_83.0;121.1023_76.8;123.1161_89.1;129.0549_999.0;301.1415_61.5;403.202_66.1;417.1789_69.2 15 33 1926 1926_CNP0426570 0.7538116870062458 0.5473398744490356 InChI=1S/C25H30O7/c1-24(2,30)8-4-9-25(3)10-7-15-20(32-25)13-21-22(23(15)29)18(28)12-19(31-21)14-5-6-16(26)17(27)11-14/h5-6,11,13,19,26-27,29-30H,4,7-10,12H2,1-3H3 1224.0;708.0;908.0;1256.0;808.0;1256.0;1056.0;1572.0;448.0;2132.0;2132.0;1168.0;2132.0;1168.0;1592.0 2 55.0536:[C]([C])([C])[C];81.0707:[C]([C][C])[C]([C])[C];83.0488:[C]([C])C([C])([C])[O];85.1015:[C]([C][C])[C]([C])[C];95.0857:[C][C][C][C]([C])[C][C];97.1012:[C][C][C][C]([C])[C][C];109.0664:[C]1[C][c][c]OC1([C])[C];111.0438:[c]1[c][c][c]c(c1[O])[O];113.0597:c([c])([c][c][O])[C]([C])[O];115.0385:[c]([c]c([c][O])[O])[C][O];123.1161:[C]([C][C][C]([C])[C])[C]([C])[C];129.0549:[c]([c]c([c][O])[O])[C]([C])[O];301.1415:[C]([C][C]C1([C])[C][C]c2c([c]c(c(C([C])=O)[c]2)[O])O1)C([C])([C])[O];403.202:[c]1[c]c([c]c(c1[O])[O])[C]([C])Oc2[c]c([c]c([c]2)[O])OC([C])([C][C][C]C([C])([C])[O])[C];417.1789:[C]([C][C]C1([C])[C][C]c2c([c]c3c(C([C][C]([c][c]c([c][O])[O])O3)=O)c2[O])O1)C([C])([C])[O] 442.1991532999999 CNP0128485 C25H30O7 55.0536:[C4H7]+;81.0707:[C6H11-2H]+;83.0488:[C5H9O-2H]+;85.1015:[C6H11+H]+H+;95.0857:[C7H13-2H]+;97.1012:[C7H13]+;109.0664:[C7H9O]+;111.0438:[C6H5O2+H]+H+;113.0597:[C6H6O2+2H]+H+;115.0385:[C5H4O3+2H]+H+;123.1161:[C9H16-H]+;129.0549:[C6H6O3+2H]+H+;301.1415:[C18H22O4-H]+;403.202:[C23H28O6+2H]+H+;417.1789:[C23H28O7]+H+ UHFFFAOYSA CMJDNOOYGNOVCM 109.310882096896 55.0536_75.3;81.0707_64.6;83.0488_147.5;85.1015_73.8;95.0857_121.4;97.1012_86.1;109.0664_86.1;111.0438_676.2;113.0597_90.7;115.0385_83.0;123.1161_89.1;129.0549_999.0;301.1415_61.5;403.202_66.1;417.1789_69.2 15 33 1926 1926_CNP0128485 0.7552109453141194 0.5442098967318887 InChI=1S/C25H30O7/c1-6-14(2)19(26)30-17-11-23(5)22(4)8-9-25(23,32-20(22)27)24(15(17)3)12-18(31-21(24)28)16-7-10-29-13-16/h6-7,10,13,15,17-18H,8-9,11-12H2,1-5H3 348.0;1355.0;1492.0;360.0;1492.0;1392.0;460.0;1244.0;1504.0;708.0;696.0;1508.0;1244.0;1604.0 2 55.0536:[C]([C])=[C][C];81.0707:[C]([C])([C])[C]([C])[C];83.0488:[C]([C])=C([C])[C]=O;95.0857:[C][C][C]([C])[C]([C])[C];97.1012:[C][C][C]([C])[C]([C])[C];101.0593:[C]([C])=C([C])C(=O)[O];102.063:[C]([C])[C]([C])O[C]=O;109.0664:C([C])([C])([C]=O)[C]([C])[C];111.0438:[c]1[c]c([c]o1)[C]([C])[O];113.0597:[C]([C])=C([C])C(=O)O[C];115.0748:[C]([C])C(=O)O[C][C][C];301.1415:[C]1[C]C2([C])C(=O)OC13C2([C])[C][C]([C]([C])[C]3[C])OC(C([C])=[C])=O;403.202:[C]([C])=C([C])C(=O)O[C]1[C]C([C])([C][C])C([C])(C2([C][C](c3[c][c]o[c]3)OC2=O)[C]1[C])[O];417.1789:[C]([C])=C([C])C(=O)O[C]1[C]C2([C])C3([C])[C][C]C2(C4([C][C]([c][c]o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nChI=1S/C25H30O7/c1-6-14(2)19(26)31-18-11-15(3)24(12-17(30-21(24)28)16-7-10-29-13-16)25-9-8-22(4,20(27)32-25)23(18,25)5/h6-7,10,13,15,17-18H,8-9,11-12H2,1-5H3 348.0;1355.0;1492.0;360.0;460.0;1244.0;1144.0;1504.0;708.0;696.0;1244.0;1604.0 2 55.0536:[C]([C])=[C][C];81.0707:[C][C][C]([C])[C][C];83.0488:[C]([C])=C([C])[C]=O;101.0593:[C]([C])=C([C])C(=O)[O];102.063:[C]([C])[C][C]O[C]=O;109.0664:[C][C]C([C])([C]=O)[C][C];111.0438:[c]1[c]c([c]o1)[C]([C])[O];113.0597:[C]([C])=C([C])C(=O)O[C];197.0769:[C]1[C]C2([C])C(=O)O[C]1C2([C])[C]O[C]=O;301.1415:[C]1[C]C2([C])C(=O)OC13C2([C])[C]([C][C]([C])[C]3[C])OC(C([C])=[C])=O;403.202:[C]([C])=C([C])C(=O)O[C]1[C][C]([C])C2([C][C](c3[c][c]o[c]3)OC2=O)C([C])(C1([C])[C][C])[O];417.1789:[C]([C])=C([C])C(=O)O[C]1[C][C]([C])C2([C][C]([c][c]o)OC2=O)C34[C][C]C([C])(C(=O)O3)C14[C] 442.1991533 CNP0293625 C25H30O7 55.0536:[C4H7]+;81.0707:[C6H10-H]+;83.0488:[C5H7O]+;101.0593:[C5H7O2+H]+H+;102.063:[C5H7O2+2H]+H+;109.0664:[C7H10O-H]+;111.0438:[C6H6O2]+H+;113.0597:[C6H8O2]+H+;197.0769:[C10H11O4+H]+H+;301.1415:[C18H23O4-2H]+;403.202:[C23H28O6+2H]+H+;417.1789:[C23H28O7]+H+ UHFFFAOYSA DDLXTPPSPUGDIW 107.82814695452744 55.0536_75.3;81.0707_64.6;83.0488_147.5;101.0593_922.2;102.063_63.0;109.0664_86.1;111.0438_676.2;113.0597_90.7;197.0769_69.2;301.1415_61.5;403.202_66.1;417.1789_69.2 12 33 1926 1926_CNP0293625 0.7595314013802003 0.525600586292912 InChI=1S/C25H30O7/c1-13(2)18(27)7-6-14(3)8-9-25-17(12-20(29)24(4,5)32-25)22(30)21-16(23(25)31)10-15(26)11-19(21)28/h8,10-12,18,20,26-29H,1,6-7,9H2,2-5H3 696.0;1508.0;708.0;796.0;896.0;972.0;972.0;1160.0;1668.0;1768.0;708.0;808.0;1768.0;1144.0;1572.0;1508.0 2 55.0536:C([C])([C])=[C];81.0707:[C]([C])[C]C(=[C])[C];83.0488:[C]([C])[C]([C]=[C])[O];85.1015:[C][C]C([C])=[C][C];101.0593:[C]([C])(C([C])([C])[O])[O];102.063:[C]([C])(C([C])([C])[O])[O];109.0664:[C]([C][C][C])[C]([C]=[C])[O];113.0597:[C]=[C][C](C([C])([C])[O])[O];115.0748:[C]=[C][C](C([C])([C])[O])[O];121.1023:[C]([C]C([C])=[C])[C]C(=[C])[C];123.1161:[C]([C]C([C])=[C])[C]C(=[C])[C];143.071:[C](=[C][C](C([C])([C])[O])[O])[C]=O;197.0769:C1(=[C][C](C([C])([C])OC1([C])[C]=O)[O])[C]=O;301.1415:[C][C]C([C])=[C][C]C12C(=[C][C](C([C])([C])O1)[O])C([c]c([c])C2=O)=O;403.202:[C]([C]C([C])=[C][C]C1([C]=[C][C](C([C])([C])O1)[O])C(c2[c]c([c]c([c]2)[O])[O])=O)[C]([C][C])[O];417.1789:[C]([C]C([C])=[C][C]C1([C]C(c2c([c]c([c]c2[O])[O])C1=O)=O)OC([C])([C])[C][O])[C]([C]=[C])[O] 442.1991533 CNP0427619 C25H30O7 55.0536:[C4H6]+H+;81.0707:[C6H9]+;83.0488:[C5H8O-H]+;85.1015:[C6H10+2H]+H+;101.0593:[C5H9O2]+;102.063:[C5H9O2]+H+;109.0664:[C7H11O-2H]+;113.0597:[C6H9O2]+;115.0748:[C6H9O2+H]+H+;121.1023:[C9H13]+;123.1161:[C9H13+H]+H+;143.071:[C7H9O3+H]+H+;197.0769:[C10H11O4+H]+H+;301.1415:[C18H20O4]+H+;403.202:[C23H28O6+2H]+H+;417.1789:[C23H26O7+2H]+H+ UHFFFAOYSA BPLKXUXDARUPCB 104.96926388956814 55.0536_75.3;81.0707_64.6;83.0488_147.5;85.1015_73.8;101.0593_922.2;102.063_63.0;109.0664_86.1;113.0597_90.7;115.0748_152.2;121.1023_76.8;123.1161_89.1;143.071_103.0;197.0769_69.2;301.1415_61.5;403.202_66.1;417.1789_69.2 16 33 1926 1926_CNP0427619 0.7434846675716466 0.4966186728740367 InChI=1S/C25H30O7/c1-14(5-11-22(29)25(2,3)31)4-10-17-18(27)12-21-23(24(17)30)19(28)13-20(32-21)15-6-8-16(26)9-7-15/h4,6-9,12,20,22,26-27,29-31H,5,10-11,13H2,1-3H3 1224.0;696.0;796.0;908.0;896.0;1268.0;1572.0;1772.0;796.0;448.0;1572.0;1772.0;2036.0;1168.0;2020.0 2 55.0536:C([C])(=[C])[C];81.0707:[C][C]=C([C])[C][C];83.0488:[C]([C])C([C])([C])[O];85.1015:[C][C]=C([C])[C][C];91.054:[c]1[c]c([c][c][c]1)[C];95.0857:[C]([C]=C([C])[C][C])[c];97.1012:[C]([C]=C([C])[C][C])[c];101.0593:[C]([C])[C]([C]([C])[O])[O];102.063:[C]([C])(C([C])([C])[O])[O];109.0664:[C]([C]=C([C])[C])[c][c][O];111.0438:C1([C][C]Oc([c])[c]1)=O;113.0597:[C]([C])c(c([c])[O])[c][O];301.1415:[C]([C]=C([C])[C][C][C](C([C])([C])[O])[O])c1[c][c][c]c(C([C])=O)c1[O];403.202:[c]([c][c][C]([C])Oc1[c]c(c([C][C]=C([C])[C][C][C](C([C])([C])[O])[O])c([c]1)[O])[O])c([c])[O];417.1789:[c]([c][c][C]1[C]C(c2c([c]c(c([C][C]=C([C])[C][C][C](C([C])([C])[O])[O])c2[O])[O])O1)=O)[c][O] 442.1991533 CNP0166608 C25H30O7 55.0536:[C4H6]+H+;81.0707:[C6H10-H]+;83.0488:[C5H9O-2H]+;85.1015:[C6H10+2H]+H+;91.054:[C7H4+2H]+H+;95.0857:[C7H10]+H+;97.1012:[C7H10+2H]+H+;101.0593:[C5H10O2-H]+;102.063:[C5H11O2-H]+;109.0664:[C7H9O]+;111.0438:[C6H4O2+2H]+H+;113.0597:[C6H6O2+2H]+H+;301.1415:[C18H22O4-H]+;403.202:[C23H29O6+H]+H+;417.1789:[C23H28O7]+H+ UHFFFAOYSA CNRLXVAPOXIIJK 99.18119934582896 55.0536_75.3;81.0707_64.6;83.0488_147.5;85.1015_73.8;91.054_118.3;95.0857_121.4;97.1012_86.1;101.0593_922.2;102.063_63.0;109.0664_86.1;111.0438_676.2;113.0597_90.7;301.1415_61.5;403.202_66.1;417.1789_69.2 15 33 1926 1926_CNP0166608 0.7306972688866119 0.4909137048676207 InChI=1S/C25H30O7/c1-24(2,30-6)9-8-14-19-17(11-15(26)23(14)29-5)31-18-12-16-13(7-10-25(3,4)32-16)21(27)20(18)22(19)28/h11-12,26-27H,7-10H2,1-6H3 708.0;1772.0;1584.0;1572.0;1944.0;2144.0;1772.0;1324.0;1572.0;1572.0;2032.0;1772.0;2032.0;2032.0;1592.0 2 55.0536:[C]([C])([C])[C];81.0707:[C]([C][c])[C]([C])[C];83.0488:[C][C][c][c]O[C];95.0857:[C]([C][c][c])[C]([C])[C];97.1012:[C]([C][c][c])[C]([C])[C];101.0593:[c]([C])c([c][O])O[C];109.0664:[C]1[C][c][c]OC1([C])[C];111.0438:[c]([C])c(c([c])[O])O[C];113.0597:[C][C][c]c([c][O])O[C];115.0385:c([c][c]o)([c]O[C])[O];115.0748:[C][C][c]c([c][O])O[C];255.1183:[C]([C]c(c([c]o)c=O)c([c][O])O[C])C([C])([C])O[C];301.1415:[C]([C][c]c1[c]oc2[c][c]c([C][C])c(c2c1=O)[O])C([C])([C])O[C];403.202:[C]([C]c1[c]c([c]c(c1O[C])[O])oc2[c]c([c]c([c]2)[O])OC([C])([C])[C])C([C])([C])O[C];417.1789:[C]([C]c(c1[c]oc2[c]c3c([C][C]C([C])([C])O3)c(c2c1=O)[O])c([c][O])O[C])[C]([C])O[C] 442.1991532999999 CNP0313482 C25H30O7 55.0536:[C4H7]+;81.0707:[C6H9]+;83.0488:[C5H7O]+;95.0857:[C7H10]+H+;97.1012:[C7H10+2H]+H+;101.0593:[C5H6O2+2H]+H+;109.0664:[C7H10O-H]+;111.0438:[C6H7O2]+;113.0597:[C6H8O2]+H+;115.0385:[C5H5O3+H]+H+;115.0748:[C6H8O2+2H]+H+;255.1183:[C13H17O5+H]+H+;301.1415:[C18H19O4+H]+H+;403.202:[C23H28O6+2H]+H+;417.1789:[C23H26O7+2H]+H+ UHFFFAOYSA KAFSPMPVODPUGB 98.04184313549683 55.0536_75.3;81.0707_64.6;83.0488_147.5;95.0857_121.4;97.1012_86.1;101.0593_922.2;109.0664_86.1;111.0438_676.2;113.0597_90.7;115.0385_83.0;115.0748_152.2;255.1183_81.5;301.1415_61.5;403.202_66.1;417.1789_69.2 15 33 1926 1926_CNP0313482 0.7210430887609882 0.4871271649999544 InChI=1S/C25H30O7/c1-13(2)7-8-15-20-18(11-16(26)24(15)31-6)32-19-12-17(30-5)14(9-10-25(3,4)29)22(27)21(19)23(20)28/h7,11-12,26-27,29H,8-10H2,1-6H3 348.0;1772.0;1224.0;1572.0;1684.0;1784.0;1772.0;1572.0;1572.0;1572.0;2296.0;1672.0;1772.0;1932.0;1772.0;2020.0 2 55.0536:C([C])([C])=[C];81.0707:[C]([C]=C([C])[C])[c];83.0488:[c]([C])c([c])O[C];91.054:[C]([C]=C([C])[C])[c][c];95.0857:[C]([C]=C([C])[C])[c][c];101.0593:[c]([C])c([c][O])O[C];109.0664:[C]([C]=[C][C])[c][c]O[C];111.0438:[c]([C])c(c([c])[O])O[C];113.0597:[C][C]c([c]O[C])[c][O];115.0385:c([c][c]o)([c]O[C])[O];115.0748:[C]([C][c][c][O])[C]([C])[O];159.1023:[C]([C]c([c]O[C])[c][O])[C]([C])[O];197.0769:[C]([C][c]c(c([c]o)c=O)[O])C([C])([C])[O];301.1415:[C]([C]=C([C])[C])[c]c1[c]oc2[c]c(c([C][C])c(c2c1=O)[O])O[C];403.202:[C]([C]=C([C])[C])c([c][c]oc1[c]c(c([C][C]C([C])([C])[O])c([c]1)[O])O[C])c([c][O])O[C];417.1789:[C]([C]=[C][C])c(c1[c]oc2[c]c(c([C][C]C([C])([C])[O])c(c2c1=O)[O])O[C])c([c][O])O[C] 442.1991533 CNP0323049 C25H30O7 55.0536:[C4H7]+;81.0707:[C6H9]+;83.0488:[C5H6O]+H+;91.054:[C7H8-H]+;95.0857:[C7H8+2H]+H+;101.0593:[C5H6O2+2H]+H+;109.0664:[C7H9O]+;111.0438:[C6H7O2]+;113.0597:[C6H8O2]+H+;115.0385:[C5H5O3+H]+H+;115.0748:[C6H9O2+H]+H+;159.1023:[C8H12O3+2H]+H+;197.0769:[C10H12O4]+H+;301.1415:[C18H18O4+2H]+H+;403.202:[C23H29O6+H]+H+;417.1789:[C23H26O7+2H]+H+ UHFFFAOYSA VBDCHHUTCPDCDY 97.28562194213627 55.0536_75.3;81.0707_64.6;83.0488_147.5;91.054_118.3;95.0857_121.4;101.0593_922.2;109.0664_86.1;111.0438_676.2;113.0597_90.7;115.0385_83.0;115.0748_152.2;159.1023_78.4;197.0769_69.2;301.1415_61.5;403.202_66.1;417.1789_69.2 16 33 1926 1926_CNP0323049 0.718947986258077 0.4830994155094607 InChI=1S/C25H30O7/c1-8-9-12(26)15-13(27)10-14(28)16-18-17-20(29)23(4,5)22(30)24(6,7)21(17)32-25(18,11(2)3)31-19(15)16/h10-11,18,27-28H,8-9H2,1-7H3 1656.0;1091.0;1224.0;1539.0;1439.0;1768.0;1684.0;1324.0;1224.0;2396.0;2032.0;1572.0;1920.0 2 55.0536:[C]([C])[C][C];83.0488:[C]([C])[C]C([c])=O;95.0857:[C]([C])([C])[C][C]([C])[C];97.1012:[C]([C])([C])[C][C]([C])[C];101.0593:[C]([C])([C])[C]([O])O[C];109.0664:[C]([C])[C]C([c][c][c])=O;111.0438:[C]([C])[C]C([c][c][O])=O;113.0597:[C]([C])[C]C([c][c][O])=O;143.071:[C]([C])[C]C(c([c][O])[c][O])=O;255.1183:[C]([C])[C]C(c(c([c][c][O])[O])[c]O[C]([C]([C])[C])[O])=O;301.1415:[C]([C])([C])C12[C]([c]c([c])O1)C=3C(C([C])([C])C(C([C])([C])C3O2)=O)=O;403.202:[C]([C])[C]C(c([c][O])c1c(c([c])[O])[C]C([C]([C])[C])(O1)O[C]C([C])([C])C([C]([C])[C])=O)=O;417.1789:[C]([C])[C]C(c1c([c]c([c]c1O[C]([C]([C])[C])O[C]C([C])([C])C(C([C])([C])[C]=O)=O)[O])[O])=O 442.1991533 CNP0086076 C25H30O7 55.0536:[C4H7]+;83.0488:[C5H7O]+;95.0857:[C7H12-H]+;97.1012:[C7H12]+H+;101.0593:[C5H7O2+H]+H+;109.0664:[C7H7O+H]+H+;111.0438:[C6H8O2-H]+;113.0597:[C6H8O2]+H+;143.071:[C7H8O3+2H]+H+;255.1183:[C13H17O5+H]+H+;301.1415:[C18H20O4]+H+;403.202:[C23H30O6]+H+;417.1789:[C23H29O7]+ UHFFFAOYSA LOBAYPYZIMPKOJ 96.48122805412586 55.0536_75.3;83.0488_147.5;95.0857_121.4;97.1012_86.1;101.0593_922.2;109.0664_86.1;111.0438_676.2;113.0597_90.7;143.071_103.0;255.1183_81.5;301.1415_61.5;403.202_66.1;417.1789_69.2 13 33 1926 1926_CNP0086076 0.7228808160988095 0.4825888351177601 InChI=1S/C25H30O7/c1-14(5-4-10-25(2,3)31)6-7-17-19(27)9-8-16(23(17)29)18-13-32-21-12-15(26)11-20(28)22(21)24(18)30/h6,8-9,11-12,18,26-29,31H,4-5,7,10,13H2,1-3H3 1224.0;696.0;796.0;1672.0;808.0;796.0;696.0;1572.0;896.0;1772.0;2132.0;908.0;708.0;1256.0;2020.0 2 55.0536:C([C])([C])=[C];81.0707:[C]([C][C])C([C])=[C];83.0488:[c]([c])c([c][C])[O];85.1015:[C][C][C][C]([C])[C];95.0857:[C]([C][C])C([C])=[C][C];97.1012:[C]([C][C])C([C])=[C][C];109.0664:[C]([C]=C([C])[C])[c][c][O];111.0438:[c]1[c][c]c([c]c1[O])[O];113.0597:[c]([c])c(c([C])[c][O])[O];115.0385:[C]([C][O])([c][c][O])[C]=O;121.1023:[C]([C][C][C]([C])[C])C([C])=[C];123.1161:[C]([C][C][C]([C])[C])C([C])=[C];301.1415:[C]([C][C]C([C])([C])[O])[C]=[C][C]c1c([c][c]c([C]([C])[C]=O)c1[O])[O];403.202:[C]([C][C]C([C])([C])[O])C([C])=[C][C]c(c([c])[O])c([c][C][C]Oc1[c]c([c]c([c]1)[O])[O])[O];417.1789:[C]([C][C]C([C])([C])[O])C([C])=[C][C]c([c][O])c([c][C]1[C]Oc2[c]c([c]c(c2C1=O)[O])[O])[O] 442.1991533 CNP0420575 C25H30O7 55.0536:[C4H6]+H+;81.0707:[C6H10-H]+;83.0488:[C5H5O+H]+H+;85.1015:[C6H11+H]+H+;95.0857:[C7H12-H]+;97.1012:[C7H12]+H+;109.0664:[C7H9O]+;111.0438:[C6H4O2+2H]+H+;113.0597:[C6H6O2+2H]+H+;115.0385:[C5H4O3+2H]+H+;121.1023:[C9H15-2H]+;123.1161:[C9H15]+;301.1415:[C18H23O4-2H]+;403.202:[C23H29O6+H]+H+;417.1789:[C23H28O7]+H+ UHFFFAOYSA MFAXFSSSKGTNQR 96.37925851818744 55.0536_75.3;81.0707_64.6;83.0488_147.5;85.1015_73.8;95.0857_121.4;97.1012_86.1;109.0664_86.1;111.0438_676.2;113.0597_90.7;115.0385_83.0;121.1023_76.8;123.1161_89.1;301.1415_61.5;403.202_66.1;417.1789_69.2 15 33 1926 1926_CNP0420575 0.7232808863093543 0.4821472232964065 InChI=1S/C25H30O7/c1-15(2)8-9-18-22(31-6)14-23(32-7)24(25(18)27)19(26)11-10-17-20(29-4)12-16(28-3)13-21(17)30-5/h8,10-14,27H,9H2,1-7H3 348.0;1772.0;1224.0;1572.0;1684.0;1784.0;1324.0;1324.0;1324.0;1224.0;1772.0;1772.0;896.0;1784.0;2648.0 2 55.0536:C([C])([C])=[C];81.0707:[C]([C]=C([C])[C])[c];83.0488:[c]([C])c([c])O[C];91.054:[C]([C]=C([C])[C])[c][c];95.0857:[C]([C]=C([C])[C])[c][c];101.0593:[c]([c][c]O[C])O[C];109.0664:[C]([C]=C([C])[C])[c][c][O];111.0438:c([c])([c][c]O[C])O[C];113.0597:c([c])([c][c]O[C])O[C];115.0385:c([C]=O)([c]O[C])[c][O];143.071:c([c][c]O[C])([c][c][O])O[C];197.0769:c1([C])c([c]c(c([C]=O)c1[O])O[C])O[C];301.1415:[C]([C]=C([C])[C])c1c([c]c(c(C([C]=[C][c][c])=O)c1[O])O[C])O[C];403.202:[C]([C]=C([C])[C])[c]c([c]c([c]C([C]=[C]c([c]O[C])c([c][c]O[C])O[C])=O)O[C])O[C];417.1789:[C]([C]=[C][C])c1c([c]c(c(C([C]=[C]c([c]O[C])c([c][c]O[C])O[C])=O)c1[O])O[C])O[C] 442.1991533 CNP0345791 C25H30O7 55.0536:[C4H7]+;81.0707:[C6H9]+;83.0488:[C5H6O]+H+;91.054:[C7H8-H]+;95.0857:[C7H8+2H]+H+;101.0593:[C5H7O2+H]+H+;109.0664:[C7H10O-H]+;111.0438:[C6H8O2-H]+;113.0597:[C6H8O2]+H+;115.0385:[C5H4O3+2H]+H+;143.071:[C7H8O3+2H]+H+;197.0769:[C10H10O4+2H]+H+;301.1415:[C18H18O4+2H]+H+;403.202:[C23H28O6+2H]+H+;417.1789:[C23H26O7+2H]+H+ UHFFFAOYSA ZKNJYUVMPHFUBW 96.2910629015513 55.0536_75.3;81.0707_64.6;83.0488_147.5;91.054_118.3;95.0857_121.4;101.0593_922.2;109.0664_86.1;111.0438_676.2;113.0597_90.7;115.0385_83.0;143.071_103.0;197.0769_69.2;301.1415_61.5;403.202_66.1;417.1789_69.2 15 33 1926 1926_CNP0345791 0.716896634485992 0.4770310444990397 InChI=1S/C25H30O7/c1-13(2)7-5-8-14-16(26)11-19-21(23(14)29)24(30)20-15(9-6-10-25(3,4)31)22(28)17(27)12-18(20)32-19/h7,11-12,26-29,31H,5-6,8-10H2,1-4H3 348.0;1772.0;908.0;1572.0;448.0;1224.0;1324.0;1772.0;1572.0;1572.0;1572.0;1772.0;1684.0;1772.0;1772.0;2020.0 2 55.0536:C([C])([C])=[C];81.0707:[C][C][C][C]([C])[C];83.0488:[C]([C])[c]c([c])[O];85.1015:[C]([C][C])=C([C])[C];95.0857:[C]([C][C][c])=C([C])[C];97.1012:[C]([C][C][c])=C([C])[C];101.0593:[C]([C])c([c][O])[c][O];109.0664:[C]([C][C][c][c][O])=[C][C];111.0438:[C]([C])c(c([c])[O])[c][O];113.0597:[C]([C][C])[c]c([c][O])[O];115.0748:[C]([C][C])[c]c([c][O])[O];121.1023:[C]([C][C][c][c][c])=C([C])[C];159.1023:[C]([C][C][C]([C])[O])[c]c([c][O])[O];301.1415:[C]([C][C]c1c([c]c2c(c1[O])c(c([c][C][C])[c]o2)=O)[O])=C([C])[C];403.202:[C]([C][C]c([c][O])c([c][c]oc1[c]c(c(c([C][C][C]C([C])([C])[O])[c]1)[O])[O])[O])=C([C])[C];417.1789:[C]([C][C]c([c][O])c(c1[c]oc2[c]c(c(c([C][C][C]C([C])([C])[O])c2c1=O)[O])[O])[O])=[C][C] 442.1991533 CNP0285851 C25H30O7 55.0536:[C4H7]+;81.0707:[C6H11-2H]+;83.0488:[C5H6O]+H+;85.1015:[C6H11+H]+H+;95.0857:[C7H11]+;97.1012:[C7H11+H]+H+;101.0593:[C5H6O2+2H]+H+;109.0664:[C7H9O]+;111.0438:[C6H7O2]+;113.0597:[C6H8O2]+H+;115.0748:[C6H8O2+2H]+H+;121.1023:[C9H11+H]+H+;159.1023:[C8H12O3+2H]+H+;301.1415:[C18H18O4+2H]+H+;403.202:[C23H29O6+H]+H+;417.1789:[C23H26O7+2H]+H+ UHFFFAOYSA JQCKGYUXMNYXDA 95.26929554380388 55.0536_75.3;81.0707_64.6;83.0488_147.5;85.1015_73.8;95.0857_121.4;97.1012_86.1;101.0593_922.2;109.0664_86.1;111.0438_676.2;113.0597_90.7;115.0748_152.2;121.1023_76.8;159.1023_78.4;301.1415_61.5;403.202_66.1;417.1789_69.2 16 33 1926 1926_CNP0285851 0.7163000147989225 0.4710272668173249 InChI=1S/C25H30O7/c1-14(5-4-10-25(2,3)31)6-7-17-16(8-9-18(27)24(17)30)21-13-20(29)23-19(28)11-15(26)12-22(23)32-21/h6,8-9,11-12,21,26-28,30-31H,4-5,7,10,13H2,1-3H3 1224.0;696.0;796.0;2032.0;808.0;796.0;696.0;1572.0;896.0;1772.0;908.0;708.0;1256.0;2020.0 2 55.0536:C([C])([C])=[C];81.0707:[C]([C][C])C([C])=[C];83.0488:[c][c][c][C]([C])[O];85.1015:[C][C][C][C]([C])[C];95.0857:[C]([C][C])C([C])=[C][C];97.1012:[C]([C][C])C([C])=[C][C];109.0664:[C]([C]=C([C])[C])[c][c][O];111.0438:[c]1[c][c][c]c(c1[O])[O];113.0597:[c]([c])c(c([c][C])[O])[O];121.1023:[C]([C][C][C]([C])[C])C([C])=[C];123.1161:[C]([C][C][C]([C])[C])C([C])=[C];301.1415:[C]([C][C]C([C])([C])[O])[C]=[C][C]c1c([c][c]c(c1[O])[O])[C][C][C]=O;403.202:[C]([C][C]C([C])([C])[O])C([C])=[C][C]c([c][C]([C])Oc1[c]c([c]c([c]1)[O])[O])c(c([c])[O])[O];417.1789:[C]([C][C]C([C])([C])[O])C([C])=[C][C]c([c][C]1[C]C(c2c([c]c([c]c2O1)[O])[O])=O)c([c][O])[O] 442.1991533 CNP0201323 C25H30O7 55.0536:[C4H6]+H+;81.0707:[C6H10-H]+;83.0488:[C5H5O+H]+H+;85.1015:[C6H11+H]+H+;95.0857:[C7H12-H]+;97.1012:[C7H12]+H+;109.0664:[C7H9O]+;111.0438:[C6H4O2+2H]+H+;113.0597:[C6H6O2+2H]+H+;121.1023:[C9H15-2H]+;123.1161:[C9H15]+;301.1415:[C18H23O4-2H]+;403.202:[C23H29O6+H]+H+;417.1789:[C23H28O7]+H+ UHFFFAOYSA CCNNANWAOVGRMQ 94.07026316020033 55.0536_75.3;81.0707_64.6;83.0488_147.5;85.1015_73.8;95.0857_121.4;97.1012_86.1;109.0664_86.1;111.0438_676.2;113.0597_90.7;121.1023_76.8;123.1161_89.1;301.1415_61.5;403.202_66.1;417.1789_69.2 14 33 1926 1926_CNP0201323 0.7175598501933464 0.468008941608779 InChI=1S/C25H30O7/c1-24(2,28)9-7-14-19-17(11-15(26)22(14)30-6)31-18-12-16(29-5)13-8-10-25(3,4)32-23(13)20(18)21(19)27/h11-12,26,28H,7-10H2,1-6H3 708.0;1772.0;1584.0;1572.0;1944.0;2144.0;1772.0;1324.0;1572.0;1572.0;2032.0;1772.0;1772.0;1772.0;1592.0 2 55.0536:[C]([C])([C])[C];81.0707:[C]([C][c])[C]([C])[C];83.0488:[C][C][c][c]O[C];95.0857:[C]([C][c][c])[C]([C])[C];97.1012:[C]([C][c][c])[C]([C])[C];101.0593:[c]([C])c([c][O])O[C];109.0664:[C]1[C][c][c]OC1([C])[C];111.0438:[c]([C])c(c([c])[O])O[C];113.0597:[C][C][c]c([c][O])O[C];115.0385:c([c][c]o)([c]O[C])[O];115.0748:[C][C][c]c([c][O])O[C];159.1023:[C]([C][c]c([c][O])O[C])[C]([C])[O];301.1415:[C][C][c]c1[c]oc2[c]c(c3[C][C]C([C])([C])Oc3c2c1=O)O[C];403.202:[C]([C]c1[c]c([c]c(c1O[C])[O])oc2[c]c([c]c([c]2)OC([C])([C])[C])O[C])C([C])([C])[O];417.1789:[C]([C]c(c1[c]oc2[c]c(c3[C][C]C([C])([C])Oc3c2c1=O)O[C])c([c][O])O[C])[C]([C])[O] 442.1991533 CNP0268304 C25H30O7 55.0536:[C4H7]+;81.0707:[C6H9]+;83.0488:[C5H7O]+;95.0857:[C7H10]+H+;97.1012:[C7H10+2H]+H+;101.0593:[C5H6O2+2H]+H+;109.0664:[C7H10O-H]+;111.0438:[C6H7O2]+;113.0597:[C6H8O2]+H+;115.0385:[C5H5O3+H]+H+;115.0748:[C6H8O2+2H]+H+;159.1023:[C8H12O3+2H]+H+;301.1415:[C18H18O4+2H]+H+;403.202:[C23H28O6+2H]+H+;417.1789:[C23H26O7+2H]+H+ UHFFFAOYSA BZYCWDHOJGDPIM 93.467464412286 55.0536_75.3;81.0707_64.6;83.0488_147.5;95.0857_121.4;97.1012_86.1;101.0593_922.2;109.0664_86.1;111.0438_676.2;113.0597_90.7;115.0385_83.0;115.0748_152.2;159.1023_78.4;301.1415_61.5;403.202_66.1;417.1789_69.2 15 33 1926 1926_CNP0268304 0.7098131041037845 0.4603997221263166 InChI=1S/C25H30O7/c1-13(2)7-8-14-17(30-5)12-19-21(22(14)27)23(28)20-15(9-10-25(3,4)29)24(31-6)16(26)11-18(20)32-19/h7,11-12,26-27,29H,8-10H2,1-6H3 348.0;1772.0;1224.0;1572.0;1684.0;1784.0;1772.0;1324.0;1572.0;1572.0;2296.0;1772.0;1772.0;1772.0;2020.0 2 55.0536:C([C])([C])=[C];81.0707:[C]([C]=C([C])[C])[c];83.0488:[c]([C])c([c])O[C];91.054:[C]([C]=C([C])[C])[c][c];95.0857:[C]([C]=C([C])[C])[c][c];101.0593:c([C])([c]O[C])[c][O];109.0664:[C]([C]=C([C])[C])[c][c][O];111.0438:c([C])(c([c])O[C])[c][O];113.0597:[C][C][c]c([c][O])O[C];115.0385:c([c][c]o)([c]O[C])[O];115.0748:[C][C][c]c([c][O])O[C];159.1023:[C]([C][c]c([c][O])O[C])[C]([C])[O];301.1415:[C]([C]=C([C])[C])c1c([c]c2c(c1[O])c(c([c][C][C])[c]o2)=O)O[C];403.202:[C]([C]=C([C])[C])c1c([c]c([c]c1[O])o[c][c]c([C][C]C([C])([C])[O])c([c][O])O[C])O[C];417.1789:[C]([C]=[C][C])c1c([c]c2c(c1[O])c(c(c([C][C]C([C])([C])[O])c([c][O])O[C])[c]o2)=O)O[C] 442.1991533 CNP0111264 C25H30O7 55.0536:[C4H7]+;81.0707:[C6H9]+;83.0488:[C5H6O]+H+;91.054:[C7H8-H]+;95.0857:[C7H8+2H]+H+;101.0593:[C5H6O2+2H]+H+;109.0664:[C7H10O-H]+;111.0438:[C6H7O2]+;113.0597:[C6H8O2]+H+;115.0385:[C5H5O3+H]+H+;115.0748:[C6H8O2+2H]+H+;159.1023:[C8H12O3+2H]+H+;301.1415:[C18H18O4+2H]+H+;403.202:[C23H29O6+H]+H+;417.1789:[C23H26O7+2H]+H+ UHFFFAOYSA KTKBYROHKULAPL 91.94780444865896 55.0536_75.3;81.0707_64.6;83.0488_147.5;91.054_118.3;95.0857_121.4;101.0593_922.2;109.0664_86.1;111.0438_676.2;113.0597_90.7;115.0385_83.0;115.0748_152.2;159.1023_78.4;301.1415_61.5;403.202_66.1;417.1789_69.2 15 33 1926 1926_CNP0111264 0.7061291322285876 0.4592150897267382 InChI=1S/C25H30O7/c1-14(5-4-8-25(2,3)31)6-7-15-9-16(10-20(29)24(15)30)21-13-19(28)23-18(27)11-17(26)12-22(23)32-21/h6,9-12,21,26-27,29-31H,4-5,7-8,13H2,1-3H3 696.0;1772.0;796.0;1936.0;808.0;1772.0;796.0;696.0;1572.0;896.0;1772.0;908.0;708.0;1256.0;2020.0 2 55.0536:C([C])([C])=[C];81.0707:[C]([C][C])C([C])=[C];83.0488:[C]([C])c([c])[c][O];85.1015:[C][C][C][C]([C])[C];91.054:[C]([C]=C([C])[C])[c][c];95.0857:[C]([C][C])C([C])=[C][C];97.1012:[C]([C][C])C([C])=[C][C];109.0664:[C]([C]=C([C])[C])[c][c][O];111.0438:[c]1[c][c][c]c(c1[O])[O];113.0597:c([C])([c])c(c([c])[O])[O];121.1023:[C]([C][C][C]([C])[C])C([C])=[C];123.1161:[C]([C][C][C]([C])[C])C([C])=[C];301.1415:[C]([C][C]C([C])([C])[O])[C]=[C][C]c1[c]c([c]c(c1[O])[O])[C][C][C]=O;403.202:[C]([C][C]C([C])([C])[O])C([C])=[C][C][c]c(c([c][c][C]([C])Oc1[c]c([c]c([c]1)[O])[O])[O])[O];417.1789:[C]([C][C]C([C])([C])[O])[C]=[C][C][c]c(c([c][c][C]1[C]C(c2c([c]c([c]c2O1)[O])[O])=O)[O])[O] 442.1991533 CNP0215715 C25H30O7 55.0536:[C4H6]+H+;81.0707:[C6H10-H]+;83.0488:[C5H5O+H]+H+;85.1015:[C6H11+H]+H+;91.054:[C7H9-2H]+;95.0857:[C7H12-H]+;97.1012:[C7H12]+H+;109.0664:[C7H9O]+;111.0438:[C6H4O2+2H]+H+;113.0597:[C6H6O2+2H]+H+;121.1023:[C9H15-2H]+;123.1161:[C9H15]+;301.1415:[C18H23O4-2H]+;403.202:[C23H29O6+H]+H+;417.1789:[C23H26O7+2H]+H+ UHFFFAOYSA WCDJIWAYGSJPBT 91.71121797176684 55.0536_75.3;81.0707_64.6;83.0488_147.5;85.1015_73.8;91.054_118.3;95.0857_121.4;97.1012_86.1;109.0664_86.1;111.0438_676.2;113.0597_90.7;121.1023_76.8;123.1161_89.1;301.1415_61.5;403.202_66.1;417.1789_69.2 15 33 1926 1926_CNP0215715 0.7118724806100698 0.4530124886034468 InChI=1S/C24H30N2O4S/c1-24(28)16-17-26(31(29,30)20-14-6-3-7-15-20)21(18-10-4-2-5-11-18)22(24)25-23(27)19-12-8-9-13-19/h2-7,10-11,14-15,19,21-22,28H,8-9,12-13,16-17H2,1H3,(H,25,27) 1224.0;796.0;1073.0;1244.0;1158.0;653.0;1001.0;1266.0;1144.0;2077.0;1466.0;1946.0 2 55.0536:[C]([C][C])[C];81.0707:[C]1[C][C][C]([C]1)[C];83.0488:[C][C]C([C])([C])[O];91.054:[c]1[c][c][c]c([c]1)[C];102.063:[C]([C])([C]N=[C][O])[O];115.0385:[c]1[c][c][c]c([c]1)[C][C][N];130.058:[c]1[c][c][c]c([c]1)[C][N][C][C];147.065:[c]1[c][c][c]c([c]1)[C][C]N=[C][O];161.0801:[c]1[c][c][c]c([c]1)[C][C]([C]([C])[O])[N];217.0658:[c]([c])c([c][c])S([N][C][C][C]([C])[O])(=O)=O;403.202:[c]1[c][c][c]c([c]1)S(N2[C][C]C([C])([C]([C]2c([c][c])[c])N=C([C]3[C][C][C][C]3)[O])[O])=O;417.1789:[c]1[c][c][c]c([c]1)S(N2[C][C]C([C])([C]([C]2c([c][c])[c])N=C([C]3[C][C][C][C]3)[O])[O])(=O)=O 442.19262844 CNP0006000 C24H30N2O4S 55.0536:[C4H8-H]+;81.0707:[C6H7+H]+H+;83.0488:[C5H9O-2H]+;91.054:[C7H6]+H+;102.063:[C4H6NO2+H]+H+;115.0385:[C8H7N-2H]+;130.058:[C9H10N-2H]+;147.065:[C9H8NO]+H+;161.0801:[C10H11NO]+;217.0658:[C9H12NO3S+2H]+H+;403.202:[C22H28N2O3S+2H]+H+;417.1789:[C22H28N2O4S]+H+ UHFFFAOYSA NGYXNSBPTHZHBA 90.47247796444564 55.0536_75.3;81.0707_64.6;83.0488_147.5;91.054_118.3;102.063_63.0;115.0385_83.0;130.058_103.0;147.065_691.6;161.0801_73.8;217.0658_75.3;403.202_66.1;417.1789_69.2 12 33 1926 1926_CNP0006000 0.7188381999119814 0.4152730546299489 InChI=1S/C31H26N2O/c1-24(34)33-31-22-30(32-23-27-15-9-4-10-16-27)28(19-17-25-11-5-2-6-12-25)21-29(31)20-18-26-13-7-3-8-14-26/h2-23H,1H3,(H,33,34) 1224.0;1224.0;1672.0;612.0;1629.0;2448.0;2448.0;1324.0;1937.0;1529.0;1324.0;1572.0 2 91.054:[c]1[c][c][c]c([c]1)[C];111.0438:C([C])(=N[c][c][c][N])[O];115.0385:[c]1[c][c][c]c([c]1)[C]=N[c];129.0549:[c]1[c][c][c]c([c]1)[C]=N[c][c];130.058:[c]1[c][c][c]c([c]1)[C]=N[c][c];133.0511:[C](=[C])c([c])c([c])N=C([C])[O];143.071:[c]1[c][c][c]c([c]1)[C]=N[c][c][c];147.065:[c]([c])[c][C]=[C][c][c]N=C([C])[O];161.0801:[c]([c])[c][C]=N[c][c][c]N=C([C])[O];197.0769:[c]1[c][c][c]c([c]1)[C]=[C]c([c])[c]N=C([C])[O];255.1183:[c]1[c][c][c]c([c]1)[C]=[C]c([c][c][C]=[C]c2[c][c][c][c][c]2)[c];301.1415:[c]1[c][c][c]c([c]1)[C]=Nc2[c]c(c([C]=[C][c])[c]c2[C]=[C])N=C([C])[O] 442.204513452 CNP0086141 C31H26N2O 91.054:[C7H6]+H+;111.0438:[C5H5N2O+H]+H+;115.0385:[C8H6N-H]+;129.0549:[C9H7N]+;130.058:[C9H7N]+H+;133.0511:[C8H8NO-H]+;143.071:[C10H7N+H]+H+;147.065:[C9H8NO]+H+;161.0801:[C9H8N2O]+H+;197.0769:[C13H12NO-H]+;255.1183:[C20H15]+;301.1415:[C20H16N2O]+H+ UHFFFAOYSA AXBNDPQLANABDI 82.93542281816515 91.054_118.3;111.0438_676.2;115.0385_83.0;129.0549_999.0;130.058_103.0;133.0511_72.2;143.071_103.0;147.065_691.6;161.0801_73.8;197.0769_69.2;255.1183_81.5;301.1415_61.5 12 33 1926 1926_CNP0086141 0.6847883586690082 0.3955924982156299 InChI=1S/C25H30O7/c1-15-5-6-19(30-21(26)16-7-9-28-13-16)24(4)20(31-22(27)17-8-10-29-14-17)11-18-12-25(15,24)32-23(18,2)3/h7-10,13-15,18-20H,5-6,11-12H2,1-4H3 1355.0;796.0;1504.0;1256.0;1504.0;1244.0;1044.0;1244.0;1144.0;2275.0 2 55.0536:[C][C][C][C];81.0707:[C][C][C]([C])[C][C];83.0488:[C]([C][C][C])[C][O];85.1015:[C]([C])([C])[C]([C])[C];111.0438:[C]([C][C][C])[C]O[C]=O;113.0597:[C]([C][C][C])[C]O[C]=O;115.0748:[C]([C][C][C])[C]O[C]=O;301.1415:[C][C][C]C12[C][C]([C][C]([C]1[C])OC(c3[c][c]o[c]3)=O)C([C])([C])O2;403.202:[C]1[C][C]([C])[C]2[C][C]([C][C](C2([C])[C]1OC([c][c]o)=O)OC(c3[c][c]o[c]3)=O)[C]([C])[C];417.1789:[C]1[C][C]([C])C23[C][C]([C][C](C2([C])[C]1OC([c][c]o)=O)OC(c4[c][c]o[c]4)=O)C([C])([C])O3 442.1991533 CNP0137865 C25H30O7 55.0536:[C4H8-H]+;81.0707:[C6H10-H]+;83.0488:[C5H9O-2H]+;85.1015:[C6H11+H]+H+;111.0438:[C6H9O2-2H]+;113.0597:[C6H9O2]+;115.0748:[C6H9O2+H]+H+;301.1415:[C18H23O4-2H]+;403.202:[C23H28O6+2H]+H+;417.1789:[C23H28O7]+H+ UHFFFAOYSA LLWXHZLLARPDFR 79.00496007968391 55.0536_75.3;81.0707_64.6;83.0488_147.5;85.1015_73.8;111.0438_676.2;113.0597_90.7;115.0748_152.2;301.1415_61.5;403.202_66.1;417.1789_69.2 10 33 1926 1926_CNP0137865 0.6925702518005886 0.3521942229223402 InChI=1S/C23H30N4O3S/c28-22(29)16-18-7-10-27(23(30)20-4-3-15-31-20)17-19(18)6-9-25-11-13-26(14-12-25)21-5-1-2-8-24-21/h1-5,8,15,18-19H,6-7,9-14,16-17H2,(H,28,29) 958.0;2042.0;1013.0;653.0;753.0;1201.0;1530.0;1201.0;1001.0;1101.0;1225.0 2 55.0536:[C][C][C][C];83.0488:[C][C][C][C][C]=O;101.0593:[C][C][C][C]C(=O)[O];102.063:[C][C][C][C]C(=O)[O];109.0664:[C]1[C][N][C][C]N1[c][c];111.0438:[C]([C]C(=O)[O])[C]([C])[C];113.0597:[C]([C]C(=O)[O])[C]([C])[C];115.0748:[C]([C]C(=O)[O])[C]([C])[C];133.0511:[c]([c][c])[c]C(N([C][C])[C])=O;197.0769:[c]1[c][c]sc1C(N([C])[C][C][C][C])=O;403.202:[c]1[c][c]sc1C(N2[C][C][C]([C]C(=O)[O])[C]([C][C]N3[C][C]N([C][C]3)[c][c][c])[C]2)=O 442.20386182 CNP0347497 C23H30N4O3S 55.0536:[C4H7]+;83.0488:[C5H6O]+H+;101.0593:[C5H8O2]+H+;102.063:[C5H8O2+H]+H+;109.0664:[C6H9N2]+;111.0438:[C6H9O2-2H]+;113.0597:[C6H9O2]+;115.0748:[C6H9O2+H]+H+;133.0511:[C8H9NO-2H]+;197.0769:[C10H12NOS+2H]+H+;403.202:[C21H28N3O3S]+H+ UHFFFAOYSA BDPBTFVKWCLSET 70.33776082151047 55.0536_75.3;83.0488_147.5;101.0593_922.2;102.063_63.0;109.0664_86.1;111.0438_676.2;113.0597_90.7;115.0748_152.2;133.0511_72.2;197.0769_69.2;403.202_66.1 11 33 1926 1926_CNP0347497 0.6621404928122905 1.0 InChI=1S/C27H52O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27(30)31-25-26(29)24-28/h9-10,26,28-29H,2-8,11-25H2,1H3 348.0;348.0;808.0;696.0;708.0;908.0;796.0;696.0;696.0;696.0;696.0;348.0;348.0;348.0;796.0;796.0 2 57.0699:[C]([C])[C][C];71.0848:[C]([C])[C][C][C];83.0494:[C]([C])[C][C][C]=O;83.0858:[C]([C])[C][C][C]=[C];85.0649:[C]([C])[C][C][C]=O;87.0803:[C]([C])[C][C][C]=O;95.0859:[C]([C])[C][C][C][C]=[C];101.0597:[C]([C])[C]C(=O)O[C];129.0539:[C]([C])[C]C(=O)O[C][C][O];130.056:[C]([C])[C]C(=O)O[C][C][O];143.069:[C]([C])[C][C]C(=O)O[C][C][O];147.0651:[C]([C])C(=O)O[C][C]([C][O])[O];148.068:[C]([C])C(=O)O[C][C]([C][O])[O];161.0803:[C]([C])[C]C(=O)O[C][C]([C][O])[O];173.1158:[C]([C])[C][C][C][C]C(=O)O[C][C][O];395.3531:[C]([C])[C][C][C][C][C][C]=[C][C][C][C][C][C][C][C][C][C][C][C][C][C]C(=O)O[C][C][O] 440.386560144 CNP0347112 C27H52O4 57.0699:[C4H9]+;71.0848:[C5H11]+;83.0494:[C5H8O-H]+;83.0858:[C6H10]+H+;85.0649:[C5H8O]+H+;87.0803:[C5H8O+2H]+H+;95.0859:[C7H12-H]+;101.0597:[C5H8O2]+H+;129.0539:[C6H9O3]+;130.056:[C6H9O3]+H+;143.069:[C7H11O3]+;147.0651:[C6H11O4]+;148.068:[C6H11O4]+H+;161.0803:[C7H13O4]+;173.1158:[C9H15O3+H]+H+;395.3531:[C25H45O3+H]+H+ UHFFFAOYSA NVQGQHXFWUBOAU 137.2386470002711 57.0699_86.6;71.0848_78.3;83.0494_103.2;83.0858_99.9;85.0649_66.6;87.0803_68.3;95.0859_138.2;101.0597_732.6;129.0539_999.0;130.056_91.6;143.069_133.2;147.0651_499.5;148.068_116.6;161.0803_76.6;173.1158_74.9;395.3531_76.6 16 30 1929 1929_CNP0347112 0.9997170492145344 0.9993922200521542 InChI=1S/C27H52O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27(30)31-26(24-28)25-29/h9-10,26,28-29H,2-8,11-25H2,1H3 348.0;348.0;808.0;696.0;708.0;908.0;796.0;708.0;696.0;696.0;696.0;348.0;348.0;348.0;796.0;796.0 2 57.0699:[C]([C])[C][C];71.0848:[C]([C])[C][C][C];83.0494:[C]([C])[C][C][C]=O;83.0858:[C]([C])[C][C][C]=[C];85.0649:[C]([C])[C][C][C]=O;87.0803:[C]([C])[C][C][C]=O;95.0859:[C]([C])[C][C][C][C]=[C];101.0597:[C]([C])[C][C]C(=O)[O];129.0539:[C]([C])[C]C(=O)O[C][C][O];130.056:[C]([C])[C]C(=O)O[C][C][O];143.069:[C]([C])[C][C]C(=O)O[C][C][O];147.0651:[C]([C])C(=O)O[C]([C][O])[C][O];148.068:[C]([C])C(=O)O[C]([C][O])[C][O];161.0803:[C]([C])[C]C(=O)O[C]([C][O])[C][O];173.1158:[C]([C])[C][C][C][C]C(=O)O[C][C][O];395.3531:[C]([C])[C][C][C][C][C][C]=[C][C][C][C][C][C][C][C][C][C][C][C][C][C]C(=O)O[C][C][O] 440.386560144 CNP0001928 C27H52O4 57.0699:[C4H9]+;71.0848:[C5H11]+;83.0494:[C5H8O-H]+;83.0858:[C6H10]+H+;85.0649:[C5H8O]+H+;87.0803:[C5H8O+2H]+H+;95.0859:[C7H12-H]+;101.0597:[C5H8O2]+H+;129.0539:[C6H9O3]+;130.056:[C6H9O3]+H+;143.069:[C7H11O3]+;147.0651:[C6H11O4]+;148.068:[C6H11O4]+H+;161.0803:[C7H13O4]+;173.1158:[C9H15O3+H]+H+;395.3531:[C25H45O3+H]+H+ UHFFFAOYSA HXZFYDGMORCWCA 137.15523610255485 57.0699_86.6;71.0848_78.3;83.0494_103.2;83.0858_99.9;85.0649_66.6;87.0803_68.3;95.0859_138.2;101.0597_732.6;129.0539_999.0;130.056_91.6;143.069_133.2;147.0651_499.5;148.068_116.6;161.0803_76.6;173.1158_74.9;395.3531_76.6 16 30 1929 1929_CNP0001928 1.0 0.9092171004118962 InChI=1S/C27H52O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25(28)26(29)27(30)31-24/h24-26,28-29H,2-23H2,1H3 348.0;348.0;1256.0;796.0;1056.0;1156.0;1256.0;1056.0;1244.0;808.0;908.0;808.0;448.0;448.0;1056.0;808.0 2 57.0699:[C]([C])[C][C];71.0848:[C]([C])[C][C][C];83.0494:[C]([C])[C][C][C][O];83.0858:[C]([C])[C][C][C][C];85.0649:[C]([C])[C][C][C][O];87.0803:[C]([C])[C][C][C][O];95.0859:[C]([C])[C][C][C][C][C];101.0597:[C]([C])[C][C]([C][O])[O];111.0444:[C]([C])[C][C][C]O[C]=O;129.0539:[C]([C])[C]1[C][C](C(=O)O1)[O];130.056:[C]([C])[C]1[C][C](C(=O)O1)[O];143.069:[C]([C])[C][C]1[C][C](C(=O)O1)[O];147.0651:[C]([C])[C]1[C]([C](C(=O)O1)[O])[O];161.0803:[C]([C])[C][C]1[C]([C](C(=O)O1)[O])[O];173.1158:[C]([C])[C][C][C][C][C]([C]([C][O])[O])[O];395.3531:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]1[C][C](C(=O)O1)[O] 440.38656014399993 CNP0227935 C27H52O4 57.0699:[C4H9]+;71.0848:[C5H11]+;83.0494:[C5H9O-2H]+;83.0858:[C6H12-H]+;85.0649:[C5H9O]+;87.0803:[C5H9O+H]+H+;95.0859:[C7H13-2H]+;101.0597:[C5H9O2]+;111.0444:[C6H9O2-2H]+;129.0539:[C6H7O3+H]+H+;130.056:[C6H7O3+2H]+H+;143.069:[C7H9O3+H]+H+;147.0651:[C6H9O4+H]+H+;161.0803:[C7H11O4+H]+H+;173.1158:[C9H17O3]+;395.3531:[C25H45O3+H]+H+ UHFFFAOYSA SKMYAKYLTBPVNK 124.77972469003826 57.0699_86.6;71.0848_78.3;83.0494_103.2;83.0858_99.9;85.0649_66.6;87.0803_68.3;95.0859_138.2;101.0597_732.6;111.0444_549.5;129.0539_999.0;130.056_91.6;143.069_133.2;147.0651_499.5;161.0803_76.6;173.1158_74.9;395.3531_76.6 16 30 1929 1929_CNP0227935 0.9492781841853416 0.8235184401323199 InChI=1S/C27H52O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-26(27(29)30-3)31-25(2)28/h26H,4-24H2,1-3H3 348.0;808.0;348.0;448.0;796.0;448.0;708.0;696.0;808.0;808.0;708.0 2 57.0699:[C]([C])[C][C];71.0848:[C]([C])[C][C][C];83.0858:[C]([C])[C][C][C][C];101.0597:[C]([C])[C]OC([C])=O;129.0539:[C]([C])[C][C](C(=O)O[C])[O];130.056:[C]([C])[C][C](C(=O)O[C])[O];143.069:[C]([C])[C][C][C](C(=O)O[C])[O];147.0651:C([C])(=O)O[C]([C])C(=O)O[C];161.0803:[C]([C])[C](C(=O)O[C])OC([C])=O;173.1158:[C]([C])[C][C][C][C][C](C(=O)O[C])[O];395.3531:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]([C]=O)OC([C])=O 440.386560144 CNP0275250 C27H52O4 57.0699:[C4H9]+;71.0848:[C5H11]+;83.0858:[C6H12-H]+;101.0597:[C5H8O2]+H+;129.0539:[C6H10O3-H]+;130.056:[C6H10O3]+;143.069:[C7H12O3-H]+;147.0651:[C6H9O4+H]+H+;161.0803:[C7H11O4+H]+H+;173.1158:[C9H16O3]+H+;395.3531:[C25H45O3+H]+H+ UHFFFAOYSA VGISHCKQJSPAIV 113.01855650353336 57.0699_86.6;71.0848_78.3;83.0858_99.9;101.0597_732.6;129.0539_999.0;130.056_91.6;143.069_133.2;147.0651_499.5;161.0803_76.6;173.1158_74.9;395.3531_76.6 11 30 1929 1929_CNP0275250 0.9078063826215591 0.5163031847892556 InChI=1S/C27H52O4/c1-3-30-26(28)24-22-20-18-16-14-12-10-8-6-5-7-9-11-13-15-17-19-21-23-25-27(29)31-4-2/h3-25H2,1-2H3 696.0;696.0;808.0;796.0;708.0;908.0;348.0;360.0 2 57.0699:[C]([C])[C][C];71.0848:[C]([C])[C][C][C];83.0494:[C]([C])[C][C][C]=O;83.0858:[C]([C])[C][C][C][C];85.0649:[C]([C])[C][C][C]=O;87.0803:[C]([C])[C][C][C]=O;101.0597:[C]([C])OC([C][C])=O;395.3531:[C]([C])OC([C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]=O)=O 440.38656014399993 CNP0298974 C27H52O4 57.0699:[C4H8]+H+;71.0848:[C5H10]+H+;83.0494:[C5H8O-H]+;83.0858:[C6H12-H]+;85.0649:[C5H8O]+H+;87.0803:[C5H8O+2H]+H+;101.0597:[C5H9O2]+;395.3531:[C25H47O3]+ UHFFFAOYSA MKOLSNQLPRZGOA 70.85675052240839 57.0699_86.6;71.0848_78.3;83.0494_103.2;83.0858_99.9;85.0649_66.6;87.0803_68.3;101.0597_732.6;395.3531_76.6 8 30 1929 1929_CNP0298974 0.761685843179549 0.4956271761309505 InChI=1S/C27H52O4/c1-5-7-9-11-12-13-14-15-16-17-19-20-22-25(27(29)30-4)26(31-24(3)28)23-21-18-10-8-6-2/h25-26H,5-23H2,1-4H3 348.0;348.0;896.0;796.0;896.0;696.0;808.0 2 57.0699:[C]([C])[C][C];71.0848:[C]([C])[C][C][C];83.0858:[C]([C])[C][C][C][C];101.0597:[C]([C])[C]C(=O)O[C];147.0651:C([C])(=O)O[C][C]C(=O)O[C];161.0803:C([C])(=O)O[C][C]([C])C(=O)O[C];395.3531:[C]([C])[C][C][C][C][C][C]([C]([C][C][C][C][C][C][C][C][C][C][C][C][C])[C]=O)OC([C])=O 440.386560144 CNP0156296 C27H52O4 57.0699:[C4H9]+;71.0848:[C5H11]+;83.0858:[C6H12-H]+;101.0597:[C5H8O2]+H+;147.0651:[C6H8O4+2H]+H+;161.0803:[C7H10O4+2H]+H+;395.3531:[C25H45O3+H]+H+ UHFFFAOYSA MBAGIKRIBBNPHQ 68.0192030687767 57.0699_86.6;71.0848_78.3;83.0858_99.9;101.0597_732.6;147.0651_499.5;161.0803_76.6;395.3531_76.6 7 30 1929 1929_CNP0156296 0.745364280389418 1.0 InChI=1S/C23H44O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(2)21(25)20(19-24)22(26)27-23/h20-21,24-25H,3-19H2,1-2H3 796.0;348.0;348.0;1256.0;1256.0;796.0;348.0;1256.0;1256.0;796.0;348.0;1056.0;1256.0;1244.0;1244.0;796.0;348.0;796.0;896.0;1056.0;1156.0;796.0;448.0;796.0;896.0;448.0;796.0;896.0;796.0;696.0;1168.0;796.0;1268.0;1056.0;720.0 2 55.0542:[C]([C])[C][C];57.0704:[C]([C])[C][C];71.0858:[C]([C])[C][C][C];81.0702:[C]([C])[C][C][C][C];83.0488:[C]([C])[C][C]([C])[O];83.0854:[C]([C])[C][C][C][C];85.1006:[C]([C])[C][C][C][C];95.0853:[C]([C])[C][C][C][C][C];97.0662:[C]([C])[C][C][C]([C])[O];97.1012:[C]([C])[C][C][C][C][C];99.1172:[C]([C])[C][C][C][C][C];101.06:[C]([C])C([C])([C][O])[O];109.1016:[C]([C])[C][C][C][C][C][C];111.0441:[C]([C])[C][C]([C])O[C]=O;125.0609:[C]([C])[C][C][C]([C])O[C]=O;125.1328:[C]([C])[C][C][C][C][C][C][C];127.1481:[C]([C])[C][C][C][C][C][C][C];129.0546:[C]1([C]C(=O)OC1([C])[C])[O];130.058:[C]1([C]C(=O)OC1([C])[C])[O];131.0706:[C]([C][O])[C](C([C])([C])[O])[O];133.0868:[C]([C][O])[C](C([C])([C])[O])[O];143.0695:[C]([C])C1([C])[C]([C]C(=O)O1)[O];147.0651:[C]1([C][O])[C]([C]([C])OC1=O)[O];157.0847:[C]([C])[C]C1([C])[C]([C]C(=O)O1)[O];170.05:[C]([C])[C][C]1[C]([C]([C][O])C(=O)O1)[O];175.0996:[C]([C])C1([C])[C]([C]([C][O])C(=O)O1)[O];199.0924:[C]([C])[C][C][C][C]1[C]([C]([C][O])C(=O)O1)[O];209.1143:[C]([C])[C][C][C][C][C]C1([C])[C]([C]C(=O)O1)[O];213.1096:[C]([C])[C][C][C][C][C]1[C]([C]([C][O])C(=O)O1)[O];239.1597:[C]([C])[C][C][C][C][C][C][C]C1([C])[C]([C]C(=O)O1)[O];324.3254:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]([C])[C]([C][C])[O];325.263:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C]C1([C])[C]([C]C(=O)O1)[O];325.3332:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]([C])[C]([C][C])[O];326.3317:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]([C])[C]([C][C][O])[O];369.3321:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]([C])[C]([C]([C][O])[C]=O)[O] 384.32395988799993 CNP0188902 C23H44O4 55.0542:[C4H8-H]+;57.0704:[C4H9]+;71.0858:[C5H11]+;81.0702:[C6H11-2H]+;83.0488:[C5H9O-2H]+;83.0854:[C6H12-H]+;85.1006:[C6H13]+;95.0853:[C7H13-2H]+;97.0662:[C6H11O-2H]+;97.1012:[C7H14-H]+;99.1172:[C7H15]+;101.06:[C5H9O2]+;109.1016:[C8H15-2H]+;111.0441:[C6H9O2-2H]+;125.0609:[C7H11O2-2H]+;125.1328:[C9H18-H]+;127.1481:[C9H19]+;129.0546:[C6H7O3+H]+H+;130.058:[C6H7O3+2H]+H+;131.0706:[C6H11O3]+;133.0868:[C6H11O3+H]+H+;143.0695:[C7H9O3+H]+H+;147.0651:[C6H9O4+H]+H+;157.0847:[C8H11O3+H]+H+;170.05:[C8H12O4-2H]+;175.0996:[C8H13O4+H]+H+;199.0924:[C10H16O4-H]+;209.1143:[C12H19O3-2H]+;213.1096:[C11H18O4-H]+;239.1597:[C14H23O3]+;324.3254:[C22H42O+H]+H+;325.263:[C20H35O3+H]+H+;325.3332:[C22H42O+2H]+H+;326.3317:[C21H41O2]+H+;369.3321:[C23H44O3]+H+ UHFFFAOYSA VOVHGIJYIIRIQO 280.0150801177328 55.0542_43.5;57.0704_50.0;71.0858_32.5;81.0702_46.0;83.0488_139.9;83.0854_50.0;85.1006_94.9;95.0853_64.9;97.0662_24.0;97.1012_26.0;99.1172_23.5;101.06_599.4;109.1016_47.5;111.0441_549.5;125.0609_29.0;125.1328_31.0;127.1481_22.5;129.0546_999.0;130.058_74.9;131.0706_33.5;133.0868_30.5;143.0695_23.5;147.0651_899.1;157.0847_22.0;170.05_23.0;175.0996_27.5;199.0924_20.0;209.1143_27.5;213.1096_28.0;239.1597_20.5;324.3254_299.7;325.263_33.5;325.3332_24.0;326.3317_26.0;369.3321_20.5 35 63 1682 1682_CNP0188902 1.0 0.7492665692435614 InChI=1S/C23H44O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(25)19-23(26)20-27-21(2)24/h23,26H,3-20H2,1-2H3 796.0;348.0;348.0;796.0;796.0;348.0;796.0;796.0;348.0;696.0;796.0;348.0;808.0;708.0;708.0;908.0;808.0;448.0;808.0;896.0;448.0;796.0;908.0;796.0;708.0;808.0;360.0;743.0 2 55.0542:[C]([C])[C][C];57.0704:[C]([C])[C][C];71.0858:[C]([C])[C][C][C];83.0488:[C]([C])[C][C][C]=O;83.0854:[C]([C])[C][C][C][C];85.1006:[C]([C])[C][C][C][C];97.0662:[C]([C])[C][C][C][C]=O;97.1012:[C]([C])[C][C][C][C][C];99.1172:[C]([C])[C][C][C][C][C];101.06:[C]([C])C([C][C][O])=O;125.1328:[C]([C])[C][C][C][C][C][C][C];127.1481:[C]([C])[C][C][C][C][C][C][C];129.0546:[C]([C])C([C][C]([C][O])[O])=O;130.058:[C]([C])C([C][C]([C][O])[O])=O;131.0706:[C]([C])C([C][C]([C][O])[O])=O;133.0868:[C]([C])C([C][C]([C][O])[O])=O;143.0695:[C]([C])[C]C([C][C]([C][O])[O])=O;147.0651:C([C])(=O)O[C][C]([C][C]=O)[O];157.0847:[C]([C])[C][C]C([C][C]([C][O])[O])=O;170.05:[C]([C])[C]C([C][C]([C]O[C]=O)[O])=O;175.0996:[C]([C])C([C][C]([C]OC([C])=O)[O])=O;199.0924:[C]([C])[C][C][C]C([C][C]([C]O[C]=O)[O])=O;209.1143:[C]([C])[C][C][C][C]C([C][C][C]OC([C])=O)=O;213.1096:[C]([C])[C][C][C][C]C([C][C]([C]O[C]=O)[O])=O;239.1597:[C]([C])[C][C][C][C][C][C]C([C][C][C]OC([C])=O)=O;325.263:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C]C([C][C]([C][O])[O])=O;326.3317:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]C([C][C]([C])[O])=O;369.3321:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]C([C][C]([C]O[C][C])[O])=O 384.323959888 CNP0267677 C23H44O4 55.0542:[C4H8-H]+;57.0704:[C4H9]+;71.0858:[C5H11]+;83.0488:[C5H8O-H]+;83.0854:[C6H12-H]+;85.1006:[C6H13]+;97.0662:[C6H10O-H]+;97.1012:[C7H14-H]+;99.1172:[C7H15]+;101.06:[C5H8O2]+H+;125.1328:[C9H18-H]+;127.1481:[C9H19]+;129.0546:[C6H10O3-H]+;130.058:[C6H10O3]+;131.0706:[C6H10O3]+H+;133.0868:[C6H10O3+2H]+H+;143.0695:[C7H12O3-H]+;147.0651:[C6H9O4+H]+H+;157.0847:[C8H14O3-H]+;170.05:[C8H12O4-2H]+;175.0996:[C8H13O4+H]+H+;199.0924:[C10H16O4-H]+;209.1143:[C12H19O3-2H]+;213.1096:[C11H18O4-H]+;239.1597:[C14H23O3]+;325.263:[C20H38O3-H]+;326.3317:[C21H41O2]+H+;369.3321:[C23H44O3]+H+ UHFFFAOYSA ZLVJJMWEIHRVLD 209.80593841627464 55.0542_43.5;57.0704_50.0;71.0858_32.5;83.0488_139.9;83.0854_50.0;85.1006_94.9;97.0662_24.0;97.1012_26.0;99.1172_23.5;101.06_599.4;125.1328_31.0;127.1481_22.5;129.0546_999.0;130.058_74.9;131.0706_33.5;133.0868_30.5;143.0695_23.5;147.0651_899.1;157.0847_22.0;170.05_23.0;175.0996_27.5;199.0924_20.0;209.1143_27.5;213.1096_28.0;239.1597_20.5;325.263_33.5;326.3317_26.0;369.3321_20.5 28 63 1682 1682_CNP0267677 0.8863204539984676 0.7332017878228996 InChI=1S/C23H44O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(23(25)26-3)27-21(2)24/h22H,4-20H2,1-3H3 796.0;348.0;348.0;796.0;348.0;796.0;348.0;696.0;796.0;348.0;808.0;708.0;708.0;908.0;808.0;448.0;808.0;896.0;448.0;796.0;908.0;796.0;708.0;808.0;348.0;743.0 2 55.0542:[C]([C])[C][C];57.0704:[C]([C])[C][C];71.0858:[C]([C])[C][C][C];83.0854:[C]([C])[C][C][C][C];85.1006:[C]([C])[C][C][C][C];97.1012:[C]([C])[C][C][C][C][C];99.1172:[C]([C])[C][C][C][C][C];101.06:[C]([C])[C]OC([C])=O;125.1328:[C]([C])[C][C][C][C][C][C][C];127.1481:[C]([C])[C][C][C][C][C][C][C];129.0546:[C]([C])[C][C](C(=O)O[C])[O];130.058:[C]([C])[C][C](C(=O)O[C])[O];131.0706:[C]([C])[C][C](C(=O)O[C])[O];133.0868:[C]([C])[C][C](C(=O)O[C])[O];143.0695:[C]([C])[C][C][C](C(=O)O[C])[O];147.0651:C([C])(=O)O[C]([C])C(=O)O[C];157.0847:[C]([C])[C][C][C][C](C(=O)O[C])[O];170.05:[C]([C])[C][C][C](C(=O)O[C])O[C]=O;175.0996:[C]([C])[C][C](C(=O)O[C])OC([C])=O;199.0924:[C]([C])[C][C][C][C][C](C(=O)O[C])O[C]=O;209.1143:[C]([C])[C][C][C][C][C][C][C]([C]=O)OC([C])=O;213.1096:[C]([C])[C][C][C][C][C][C](C(=O)O[C])O[C]=O;239.1597:[C]([C])[C][C][C][C][C][C][C][C][C]([C]=O)OC([C])=O;325.263:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C](C(=O)O[C])[O];326.3317:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]OC([C])=O;369.3321:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C](C(=O)O[C])O[C][C] 384.323959888 CNP0213177 C23H44O4 55.0542:[C4H8-H]+;57.0704:[C4H9]+;71.0858:[C5H11]+;83.0854:[C6H12-H]+;85.1006:[C6H13]+;97.1012:[C7H14-H]+;99.1172:[C7H15]+;101.06:[C5H8O2]+H+;125.1328:[C9H18-H]+;127.1481:[C9H19]+;129.0546:[C6H10O3-H]+;130.058:[C6H10O3]+;131.0706:[C6H10O3]+H+;133.0868:[C6H10O3+2H]+H+;143.0695:[C7H12O3-H]+;147.0651:[C6H9O4+H]+H+;157.0847:[C8H14O3-H]+;170.05:[C8H12O4-2H]+;175.0996:[C8H13O4+H]+H+;199.0924:[C10H16O4-H]+;209.1143:[C12H19O3-2H]+;213.1096:[C11H18O4-H]+;239.1597:[C14H23O3]+;325.263:[C20H38O3-H]+;326.3317:[C21H41O2]+H+;369.3321:[C23H44O3]+H+ UHFFFAOYSA ADCDGPOWNVOUCN 205.30755735969413 55.0542_43.5;57.0704_50.0;71.0858_32.5;83.0854_50.0;85.1006_94.9;97.1012_26.0;99.1172_23.5;101.06_599.4;125.1328_31.0;127.1481_22.5;129.0546_999.0;130.058_74.9;131.0706_33.5;133.0868_30.5;143.0695_23.5;147.0651_899.1;157.0847_22.0;170.05_23.0;175.0996_27.5;199.0924_20.0;209.1143_27.5;213.1096_28.0;239.1597_20.5;325.263_33.5;326.3317_26.0;369.3321_20.5 26 63 1682 1682_CNP0213177 0.8739154396218761 0.715763376938109 InChI=1S/C23H44O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)27-21-22(25)20-24/h9-10,22,24-25H,2-8,11-21H2,1H3 696.0;348.0;348.0;796.0;808.0;696.0;348.0;796.0;808.0;696.0;348.0;696.0;796.0;696.0;612.0;696.0;696.0;796.0;1191.0;696.0;348.0;348.0;696.0;348.0;696.0;796.0;796.0;743.0 2 55.0542:[C]([C])[C]=[C];57.0704:[C]([C])[C][C];71.0858:[C]([C])[C][C][C];81.0702:[C]([C])[C][C][C]=[C];83.0488:[C]([C])[C][C][C]=O;83.0854:[C]([C])[C][C][C]=[C];85.1006:[C]([C])[C][C][C][C];95.0853:[C]([C])[C][C][C][C]=[C];97.0662:[C]([C])[C][C][C][C]=O;97.1012:[C]([C])[C][C][C][C]=[C];99.1172:[C]([C])[C][C][C][C][C];101.06:[C]([C])[C]C(=O)O[C];109.1016:[C]([C])[C][C][C][C][C]=[C];125.1328:[C]([C])[C][C][C][C][C][C]=[C];127.1481:[C]([C])[C][C][C][C][C][C][C];129.0546:[C]([C])[C]C(=O)O[C][C][O];130.058:[C]([C])[C]C(=O)O[C][C][O];131.0706:[C]([C])[C]C(=O)O[C][C][O];133.0868:[C]([C])[C]O[C][C]([C][O])[O];143.0695:[C]([C])[C][C]C(=O)O[C][C][O];147.0651:[C]([C])C(=O)O[C][C]([C][O])[O];148.0671:[C]([C])C(=O)O[C][C]([C][O])[O];157.0847:[C]([C])[C][C][C]C(=O)O[C][C][O];175.0996:[C]([C])[C][C]C(=O)O[C][C]([C][O])[O];239.1597:[C](=[C])[C][C][C][C][C][C][C][C][C]C(=O)O[C][C][O];307.2503:[C]([C])[C][C][C][C][C][C]=[C][C][C][C][C][C][C][C][C][C]C(=O)O[C];325.263:[C]([C])[C][C][C][C][C]=[C][C][C][C][C][C][C][C][C][C]C(=O)O[C][C][O];369.3321:[C]([C])[C][C][C][C][C][C][C]=[C][C][C][C][C][C][C][C][C][C][C]O[C][C]([C][O])[O] 384.323959888 CNP0083988 C23H44O4 55.0542:[C4H6]+H+;57.0704:[C4H9]+;71.0858:[C5H11]+;81.0702:[C6H10-H]+;83.0488:[C5H8O-H]+;83.0854:[C6H10]+H+;85.1006:[C6H13]+;95.0853:[C7H12-H]+;97.0662:[C6H10O-H]+;97.1012:[C7H12]+H+;99.1172:[C7H15]+;101.06:[C5H8O2]+H+;109.1016:[C8H14-H]+;125.1328:[C9H16]+H+;127.1481:[C9H18]+H+;129.0546:[C6H9O3]+;130.058:[C6H9O3]+H+;131.0706:[C6H9O3+H]+H+;133.0868:[C6H11O3+H]+H+;143.0695:[C7H11O3]+;147.0651:[C6H11O4]+;148.0671:[C6H11O4]+H+;157.0847:[C8H13O3]+;175.0996:[C8H15O4]+;239.1597:[C14H23O3]+;307.2503:[C20H36O2-H]+;325.263:[C20H35O3+H]+H+;369.3321:[C23H44O3]+H+ UHFFFAOYSA HPTOSMWVVSKAGZ 200.4245393386636 55.0542_43.5;57.0704_50.0;71.0858_32.5;81.0702_46.0;83.0488_139.9;83.0854_50.0;85.1006_94.9;95.0853_64.9;97.0662_24.0;97.1012_26.0;99.1172_23.5;101.06_599.4;109.1016_47.5;125.1328_31.0;127.1481_22.5;129.0546_999.0;130.058_74.9;131.0706_33.5;133.0868_30.5;143.0695_23.5;147.0651_899.1;148.0671_45.5;157.0847_22.0;175.0996_27.5;239.1597_20.5;307.2503_28.0;325.263_33.5;369.3321_20.5 28 63 1682 1682_CNP0083988 0.8640865034725052 0.6647996686655673 InChI=1S/C23H44O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)27-22(20-24)21-25/h9-10,22,24-25H,2-8,11-21H2,1H3 696.0;348.0;348.0;796.0;808.0;696.0;348.0;796.0;808.0;696.0;348.0;708.0;796.0;696.0;612.0;696.0;696.0;796.0;1191.0;696.0;348.0;348.0;696.0;348.0;696.0;796.0;743.0 2 55.0542:[C]([C])[C]=[C];57.0704:[C]([C])[C][C];71.0858:[C]([C])[C][C][C];81.0702:[C]([C])[C][C][C]=[C];83.0488:[C]([C])[C][C][C]=O;83.0854:[C]([C])[C][C][C]=[C];85.1006:[C]([C])[C][C][C][C];95.0853:[C]([C])[C][C][C][C]=[C];97.0662:[C]([C])[C][C][C][C]=O;97.1012:[C]([C])[C][C][C][C]=[C];99.1172:[C]([C])[C][C][C][C][C];101.06:[C]([C])[C][C]C(=O)[O];109.1016:[C]([C])[C][C][C][C][C]=[C];125.1328:[C]([C])[C][C][C][C][C][C]=[C];127.1481:[C]([C])[C][C][C][C][C][C][C];129.0546:[C]([C])[C]C(=O)O[C][C][O];130.058:[C]([C])[C]C(=O)O[C][C][O];131.0706:[C]([C])[C]C(=O)O[C][C][O];133.0868:[C]([C])[C]O[C]([C][O])[C][O];143.0695:[C]([C])[C][C]C(=O)O[C][C][O];147.0651:[C]([C])C(=O)O[C]([C][O])[C][O];148.0671:[C]([C])C(=O)O[C]([C][O])[C][O];157.0847:[C]([C])[C][C][C]C(=O)O[C][C][O];175.0996:[C]([C])[C][C]C(=O)O[C]([C][O])[C][O];239.1597:[C](=[C])[C][C][C][C][C][C][C][C][C]C(=O)O[C][C][O];325.263:[C]([C])[C][C][C][C][C]=[C][C][C][C][C][C][C][C][C][C]C(=O)O[C][C][O];369.3321:[C]([C])[C][C][C][C][C][C][C]=[C][C][C][C][C][C][C][C][C][C][C]O[C]([C][O])[C][O] 384.323959888 CNP0001933 C23H44O4 55.0542:[C4H6]+H+;57.0704:[C4H9]+;71.0858:[C5H11]+;81.0702:[C6H10-H]+;83.0488:[C5H8O-H]+;83.0854:[C6H10]+H+;85.1006:[C6H13]+;95.0853:[C7H12-H]+;97.0662:[C6H10O-H]+;97.1012:[C7H12]+H+;99.1172:[C7H15]+;101.06:[C5H8O2]+H+;109.1016:[C8H14-H]+;125.1328:[C9H16]+H+;127.1481:[C9H18]+H+;129.0546:[C6H9O3]+;130.058:[C6H9O3]+H+;131.0706:[C6H9O3+H]+H+;133.0868:[C6H11O3+H]+H+;143.0695:[C7H11O3]+;147.0651:[C6H11O4]+;148.0671:[C6H11O4]+H+;157.0847:[C8H13O3]+;175.0996:[C8H15O4]+;239.1597:[C14H23O3]+;325.263:[C20H35O3+H]+H+;369.3321:[C23H44O3]+H+ UHFFFAOYSA YRAZXZXQMMJRRV 186.15393248363105 55.0542_43.5;57.0704_50.0;71.0858_32.5;81.0702_46.0;83.0488_139.9;83.0854_50.0;85.1006_94.9;95.0853_64.9;97.0662_24.0;97.1012_26.0;99.1172_23.5;101.06_599.4;109.1016_47.5;125.1328_31.0;127.1481_22.5;129.0546_999.0;130.058_74.9;131.0706_33.5;133.0868_30.5;143.0695_23.5;147.0651_899.1;148.0671_45.5;157.0847_22.0;175.0996_27.5;239.1597_20.5;325.263_33.5;369.3321_20.5 27 63 1682 1682_CNP0001933 0.840353023015624 0.5479079590097828 InChI=1S/C23H44O4/c1-6-7-8-9-10-11-12-13-14-21-15-20(23(24)27-21)16-22(26-19(4)5)17-25-18(2)3/h18-22H,6-17H2,1-5H3 796.0;348.0;348.0;1256.0;1256.0;796.0;348.0;1256.0;1244.0;796.0;348.0;808.0;1256.0;796.0;796.0;796.0;348.0;1056.0;1056.0;1168.0;808.0;808.0;796.0;1280.0;360.0;1056.0;720.0 2 55.0542:[C]([C])[C][C];57.0704:[C]([C])[C][C];71.0858:[C]([C])[C][C][C];81.0702:[C]([C])[C][C][C][C];83.0488:[C]([C])[C][C][C][O];83.0854:[C]([C])[C][C][C][C];85.1006:[C]([C])[C][C][C][C];95.0853:[C]([C])[C][C][C][C][C];97.0662:[C]([C])([C])O[C][C][C];97.1012:[C]([C])[C][C][C][C][C];99.1172:[C]([C])[C][C][C][C][C];101.06:[C]([C])([C])O[C][C][O];109.1016:[C]([C])[C][C][C][C][C][C];111.0441:[C]([C])[C]1[C][C]C(=O)O1;125.0609:[C]([C])[C][C]1[C][C]C(=O)O1;125.1328:[C]([C])[C][C][C][C][C][C][C];127.1481:[C]([C])[C][C][C][C][C][C][C];143.0695:[C]([C])([C])O[C][C][C]C(=O)[O];157.0847:[C]([C])([C])O[C][C][C]([C])C(=O)[O];175.0996:[C]([C])([C])O[C]([C][C]C(=O)[O])[C][O];199.0924:[C]([C])([C])O[C]([C][C]1[C][C]OC1=O)[C][O];213.1096:[C]([C])([C])O[C]([C][C]1[C][C]([C])OC1=O)[C][O];239.1597:[C]([C])[C][C][C][C]1[C][C]([C][C]O[C]([C])[C])C(=O)O1;307.2503:[C]([C])[C][C][C][C][C][C][C][C][C][C][C]([C][C]([C])O[C]([C])[C])[C]=O;325.263:[C]([C])[C][C][C][C][C][C][C][C][C]1[C][C]([C][C]([C])O[C]([C])[C])C(=O)O1;326.3317:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C]([C]O[C]([C])[C])O[C]([C])[C];369.3321:[C]([C])[C][C][C][C][C][C][C][C][C][C][C]([C][C]([C]O[C]([C])[C])O[C]([C])[C])[C]=O 384.32395988799993 CNP0199049 C23H44O4 55.0542:[C4H8-H]+;57.0704:[C4H9]+;71.0858:[C5H11]+;81.0702:[C6H11-2H]+;83.0488:[C5H9O-2H]+;83.0854:[C6H12-H]+;85.1006:[C6H13]+;95.0853:[C7H13-2H]+;97.0662:[C6H11O-2H]+;97.1012:[C7H14-H]+;99.1172:[C7H15]+;101.06:[C5H10O2-H]+;109.1016:[C8H15-2H]+;111.0441:[C6H8O2-H]+;125.0609:[C7H10O2-H]+;125.1328:[C9H18-H]+;127.1481:[C9H19]+;143.0695:[C7H11O3]+;157.0847:[C8H13O3]+;175.0996:[C8H13O4+H]+H+;199.0924:[C10H16O4-H]+;213.1096:[C11H18O4-H]+;239.1597:[C14H24O3-H]+;307.2503:[C20H37O2-2H]+;325.263:[C20H37O3]+;326.3317:[C21H41O2]+H+;369.3321:[C23H44O3]+H+ UHFFFAOYSA MYMFCHCZTRGHCN 153.42249103926778 55.0542_43.5;57.0704_50.0;71.0858_32.5;81.0702_46.0;83.0488_139.9;83.0854_50.0;85.1006_94.9;95.0853_64.9;97.0662_24.0;97.1012_26.0;99.1172_23.5;101.06_599.4;109.1016_47.5;111.0441_549.5;125.0609_29.0;125.1328_31.0;127.1481_22.5;143.0695_23.5;157.0847_22.0;175.0996_27.5;199.0924_20.0;213.1096_28.0;239.1597_20.5;307.2503_28.0;325.263_33.5;326.3317_26.0;369.3321_20.5 27 63 1682 1682_CNP0199049 0.7821690486189486 0.5404022601307636 InChI=1S/C23H44O4/c24-22(25)20-18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19-21-23(26)27/h1-21H2,(H,24,25)(H,26,27) 696.0;696.0;696.0;896.0;708.0;696.0;696.0;896.0;708.0;696.0;696.0;348.0;1091.0;896.0;1191.0;348.0;696.0;696.0;743.0 2 55.0542:[C]([C])[C][C];57.0704:[C]([C])[C][C];71.0858:[C]([C])[C][C][C];81.0702:[C]([C])[C][C][C][C];83.0488:[C]([C])[C][C][C]=O;83.0854:[C]([C])[C][C][C][C];85.1006:[C]([C])[C][C][C][C];95.0853:[C]([C])[C][C][C][C][C];97.0662:[C]([C])[C][C][C][C]=O;97.1012:[C]([C])[C][C][C][C][C];99.1172:[C]([C])[C][C][C][C][C];101.06:[C]([C])[C][C]C(=O)[O];109.1016:[C]([C])[C][C][C][C][C][C];125.1328:[C]([C])[C][C][C][C][C][C][C];127.1481:[C]([C])[C][C][C][C][C][C][C];324.3254:[C]([C][C][C][C][C][C][C][C][C][C][C][C][O])[C][C][C][C][C][C][C][C][C];325.3332:[C]([C][C][C][C][C][C][C][C][C][C][C][C][O])[C][C][C][C][C][C][C][C][C];326.3317:[C]([C][C][C][C][C][C][C][C][C][C][C]C(=O)[O])[C][C][C][C][C][C][C][C];369.3321:[C]([C][C][C][C][C][C][C][C][C][C][C]C(=O)[O])[C][C][C][C][C][C][C][C][C][C][O] 384.32395988799993 CNP0291311 C23H44O4 55.0542:[C4H7]+;57.0704:[C4H8]+H+;71.0858:[C5H10]+H+;81.0702:[C6H11-2H]+;83.0488:[C5H7O]+;83.0854:[C6H11]+;85.1006:[C6H12]+H+;95.0853:[C7H13-2H]+;97.0662:[C6H9O]+;97.1012:[C7H13]+;99.1172:[C7H14]+H+;101.06:[C5H9O2]+;109.1016:[C8H15-2H]+;125.1328:[C9H17]+;127.1481:[C9H18]+H+;324.3254:[C22H43O]+H+;325.3332:[C22H43O+H]+H+;326.3317:[C21H41O2]+H+;369.3321:[C23H44O3]+H+ UHFFFAOYSA QJXPRGZXRIIGOP 151.32078216631965 55.0542_43.5;57.0704_50.0;71.0858_32.5;81.0702_46.0;83.0488_139.9;83.0854_50.0;85.1006_94.9;95.0853_64.9;97.0662_24.0;97.1012_26.0;99.1172_23.5;101.06_599.4;109.1016_47.5;125.1328_31.0;127.1481_22.5;324.3254_299.7;325.3332_24.0;326.3317_26.0;369.3321_20.5 19 63 1682 1682_CNP0291311 0.7924173509437727 0.3382652249524748 InChI=1S/C23H44O4/c1-22(24)27-21-19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-23(25)26-2/h3-21H2,1-2H3 796.0;696.0;696.0;708.0;796.0;696.0;708.0;796.0;696.0;348.0;820.0;348.0;796.0;696.0;743.0 2 55.0542:[C]([C])[C][C];57.0704:[C]([C])[C][C];71.0858:[C]([C])[C][C][C];83.0488:[C]([C])[C][C][C]=O;83.0854:[C]([C])[C][C][C][C];85.1006:[C]([C])[C][C][C][C];97.0662:[C]([C])[C][C][C][C]=O;97.1012:[C]([C])[C][C][C][C][C];99.1172:[C]([C])[C][C][C][C][C];101.06:[C]([C])[C]C(=O)O[C];125.1328:[C]([C])[C][C][C][C][C][C][C];127.1481:[C]([C])[C][C][C][C][C][C][C];325.263:[C]([C][C][C][C][C][C][C][C][C][C][O])[C][C][C][C][C][C][C][C]C(=O)[O];326.3317:[C]([C][C][C][C][C][C][C][C][C][C]OC([C])=O)[C][C][C][C][C][C][C][C];369.3321:[C]([C][C][C][C][C][C][C][C][C][C]O[C][C])[C][C][C][C][C][C][C][C]C(=O)O[C] 384.32395988799993 CNP0312548 C23H44O4 55.0542:[C4H8-H]+;57.0704:[C4H8]+H+;71.0858:[C5H10]+H+;83.0488:[C5H7O]+;83.0854:[C6H12-H]+;85.1006:[C6H12]+H+;97.0662:[C6H9O]+;97.1012:[C7H14-H]+;99.1172:[C7H14]+H+;101.06:[C5H9O2]+;125.1328:[C9H18-H]+;127.1481:[C9H18]+H+;325.263:[C20H38O3-H]+;326.3317:[C21H41O2]+H+;369.3321:[C23H44O3]+H+ UHFFFAOYSA RJCBCROTDXASJW 94.71936406611012 55.0542_43.5;57.0704_50.0;71.0858_32.5;83.0488_139.9;83.0854_50.0;85.1006_94.9;97.0662_24.0;97.1012_26.0;99.1172_23.5;101.06_599.4;125.1328_31.0;127.1481_22.5;325.263_33.5;326.3317_26.0;369.3321_20.5 15 63 1682 1682_CNP0312548 0.6927396814045639 1.0 InChI=1S/C22H20O4/c1-14(2)3-5-17-11-15(4-10-20(17)24)12-21-19(13-22(25)26-21)16-6-8-18(23)9-7-16/h3-4,6-13,23-24H,5H2,1-2H3 708.0;348.0 2 237.0814:[C]([C]=C([C])[C])c1[c]c([c][c][c]1)[C]=C2[C]=[C]C(=O)O2;293.0684:[c]1[c]c([c][c]c1[O])C2=[C]C(=O)OC2=[C]c3[c][c]c(c([C])[c]3)[O] 348.13615911999995 CNP0420151 C22H20O4 237.0814:[C16H13O2]+;293.0684:[C18H13O4]+ UHFFFAOYSA YOGCCOGHOCSMQE 183.8016185721765 237.0814_384.2;293.0684_537.9 2 5 788 788_CNP0420151 1.0 0.9048419522617088 InChI=1S/C22H20O4/c1-12(2)3-4-14-18(23)7-5-13-17-11-25-20-15-9-10-24-19(15)8-6-16(20)22(17)26-21(13)14/h3,5-10,17,22-23H,4,11H2,1-2H3 1684.0;348.0 2 237.0814:[C]([C]=C([C])[C])c1[c][c][c]c2[C]3[C]O[c][c][C]3Oc21;293.0684:[c]1[c]c2[C]3[C]Oc4c5[c][c]oc5[c][c]c4[C]3Oc2c([C])c1[O] 348.13615912 CNP0151891 C22H20O4 237.0814:[C16H14O2-H]+;293.0684:[C18H13O4]+ UHFFFAOYSA AMXZYAGFDBRVKA 166.31141537771015 237.0814_384.2;293.0684_537.9 2 5 788 788_CNP0151891 0.9754485664167155 0.9048419522617088 InChI=1S/C22H20O4/c1-12(2)3-4-14-18(23)6-5-15-21(14)25-11-17-16-9-13-7-8-24-19(13)10-20(16)26-22(15)17/h3,5-10,17,22-23H,4,11H2,1-2H3 1684.0;348.0 2 237.0814:[C]([C]=C([C])[C])c1[c][c][c]c2c1O[C][C]3[c][c]O[C]23;293.0684:[c]1[c]c2c(c([C])c1[O])O[C][C]3c4[c]c5[c][c]oc5[c]c4O[C]23 348.13615912 CNP0277535 C22H20O4 237.0814:[C16H14O2-H]+;293.0684:[C18H13O4]+ UHFFFAOYSA QXWUDAROFYQULE 166.31141537771015 237.0814_384.2;293.0684_537.9 2 5 788 788_CNP0277535 0.9760307561887238 0.9048419522617088 InChI=1S/C22H20O4/c1-12(2)3-4-15-18(23)6-5-14-17-11-25-20-10-19-13(7-8-24-19)9-16(20)22(17)26-21(14)15/h3,5-10,17,22-23H,4,11H2,1-2H3 1684.0;348.0 2 237.0814:[C]([C]=C([C])[C])c1[c][c][c]c2[C]3[C]O[c][c][C]3Oc21;293.0684:[c]1[c]c2[C]3[C]Oc4[c]c5c([c][c]o5)[c]c4[C]3Oc2c([C])c1[O] 348.13615912 CNP0323170 C22H20O4 237.0814:[C16H14O2-H]+;293.0684:[C18H13O4]+ UHFFFAOYSA VAVHXRDWDOYXSV 166.31141537771015 237.0814_384.2;293.0684_537.9 2 5 788 788_CNP0323170 0.9755642380823317 0.888467576859869 InChI=1S/C22H20O4/c1-15(2)14-25-17-11-12-18-21(13-17)26-20(22(18)23)10-6-8-16-7-4-5-9-19(16)24-3/h4-13H,1,14H2,2-3H3 1784.0;360.0 2 237.0814:[c]([c][c][c][C]=[C][C]=C1C(c2[c][c][c][c]c2O1)=O)[c];293.0684:[c]1[c][c]c([C]=[C][C]=C2C(c3[c][c]c([c]c3O2)[O])=O)c([c]1)O[C] 348.13615911999995 CNP0380132 C22H20O4 237.0814:[C16H10O2+2H]+H+;293.0684:[C18H13O4]+ UHFFFAOYSA SYHNAGSCZCTRCU 163.30177867574355 237.0814_384.2;293.0684_537.9 2 5 788 788_CNP0380132 0.9464350370294697 0.8649651048004114 InChI=1S/C22H20O4/c1-14-19(25-20-10-6-5-9-18(20)23)12-11-16-17(13-21(24)26-22(14)16)15-7-3-2-4-8-15/h2-4,7-8,11-13,20H,5-6,9-10H2,1H3 460.0;696.0 2 237.0814:[c]1[c][c][c]c([c]1)-c2[c]c(=O)oc3c([C])[c][c][c]c23;293.0684:[c]1[c][c][c]c([c]1)-c2[c]c(=O)oc3c([C])c([c][c]c23)O[C][C]=O 348.13615912 CNP0264404 C22H20O4 237.0814:[C16H11O2+H]+H+;293.0684:[C18H12O4]+H+ UHFFFAOYSA UPBMBUBREXTRFS 158.9819862707679 237.0814_384.2;293.0684_537.9 2 5 788 788_CNP0264404 0.9872821135890336 0.8613570907983269 InChI=1S/C22H20O4/c1-22(2,3)21(24)25-16-12-13-17-19(14-16)26-18(20(17)23)11-7-10-15-8-5-4-6-9-15/h4-14H,1-3H3 1156.0;448.0 2 237.0814:[c]1[c][c][c]c([c]1)[C]=[C][C]=[C]Oc2[c]c([c][c][c]2)[O];293.0684:[c]1[c][c][c]c([c]1)[C]=[C][C]=C2C(c3[c][c]c([c]c3O2)O[C]=O)=O 348.13615912 CNP0043186 C22H20O4 237.0814:[C16H11O2+H]+H+;293.0684:[C18H11O4+H]+H+ UHFFFAOYSA NFWPEHZZJBPQEK 158.31882745735368 237.0814_384.2;293.0684_537.9 2 5 788 788_CNP0043186 0.9324599715576991 0.8340828115226178 InChI=1S/C22H20O4/c1-22(2,3)18-12-25-19-11-20-16(9-17(18)19)15(10-21(23)26-20)13-5-7-14(24-4)8-6-13/h5-12H,1-4H3 1520.0;448.0 2 237.0814:[c]1[c]c([c][c]c1O[C])-[c]c2[c]c3[c][c]oc3[c][c]2;293.0684:[c]1[c]c([c][c]c1O[C])-c2[c]c(=O)oc3[c]c4c([c]c23)[c][c]o4 348.13615912 CNP0205840 C22H20O4 237.0814:[C16H10O2+2H]+H+;293.0684:[C18H11O4+H]+H+ UHFFFAOYSA QENHSRNRJAAHPX 153.30577078108877 237.0814_384.2;293.0684_537.9 2 5 788 788_CNP0205840 0.9414353855463249 0.8340828115226178 InChI=1S/C22H20O4/c1-3-4-5-15-10-22(23)26-21-12-20-18(11-17(15)21)19(13-25-20)14-6-8-16(24-2)9-7-14/h6-13H,3-5H2,1-2H3 1520.0;448.0 2 237.0814:[c]1[c]c([c][c]c1O[C])-c2[c]oc3[c][c]c([c]c23)[c];293.0684:[c]1[c]c([c][c]c1O[C])-c2[c]oc3[c]c4c([c]c23)[c][c]c(=O)o4 348.13615912 CNP0367767 C22H20O4 237.0814:[C16H10O2+2H]+H+;293.0684:[C18H11O4+H]+H+ UHFFFAOYSA CKCGDYDCEDQTMD 153.30577078108877 237.0814_384.2;293.0684_537.9 2 5 788 788_CNP0367767 0.9435176240407964 0.8340828115226178 InChI=1S/C22H20O4/c1-22(2,3)14-8-9-17-15(11-14)16(12-20(23)25-17)19-10-13-6-5-7-18(24-4)21(13)26-19/h5-12H,1-4H3 1520.0;448.0 2 237.0814:[c]1[c][c]c(c2c1[c]c(-[c]c3[c][c][c][c][c]3)o2)O[C];293.0684:[c]1[c][c]c(c2c1[c]c(-c3[c]c(=O)oc4[c][c][c][c]c34)o2)O[C] 348.13615912 CNP0382411 C22H20O4 237.0814:[C16H10O2+2H]+H+;293.0684:[C18H11O4+H]+H+ UHFFFAOYSA DPVORKIRCYPAPH 153.30577078108877 237.0814_384.2;293.0684_537.9 2 5 788 788_CNP0382411 0.946868545060319 0.8340828115226178 InChI=1S/C22H20O4/c1-3-4-6-15-10-22(23)26-21-12-20-18(11-17(15)21)19(13-25-20)14-7-5-8-16(9-14)24-2/h5,7-13H,3-4,6H2,1-2H3 1520.0;448.0 2 237.0814:[c]1[c][c]c([c]c1-c2[c]oc3[c][c]c([c]c23)[c])O[C];293.0684:[c]1[c][c]c([c]c1-c2[c]oc3[c]c4c([c]c23)[c][c]c(=O)o4)O[C] 348.13615912 CNP0419015 C22H20O4 237.0814:[C16H10O2+2H]+H+;293.0684:[C18H11O4+H]+H+ UHFFFAOYSA FEFAXXWJLMYBJZ 153.30577078108877 237.0814_384.2;293.0684_537.9 2 5 788 788_CNP0419015 0.9436847254321978 0.8087466729273323 InChI=1S/C22H20O4/c1-13(2)10-15-12-19(23)25-17-9-8-16-21(24)18(26-22(16)20(15)17)11-14-6-4-3-5-7-14/h3-9,11,13,15H,10,12H2,1-2H3 2032.0;448.0 2 237.0814:[c]1[c]c2C(C(=[C][c][c])Oc2c([C][C][C]([C])[C])[c]1)=O;293.0684:[c]1[c][c][c]c([c]1)[C]=C2C(c3[c][c]c4c([C][C]C(=O)O4)c3O2)=O 348.13615912 CNP0277352 C22H20O4 237.0814:[C16H14O2-H]+;293.0684:[C18H11O4+H]+H+ UHFFFAOYSA HNONUYPNKZFFGS 148.6489474989063 237.0814_384.2;293.0684_537.9 2 5 788 788_CNP0277352 0.9103880570769393 0.7451947686493178 InChI=1S/C15H20N6O2S/c22-9-11-6-21(19-18-11)7-12-5-10-1-3-20(12)8-13(10)14(23)17-15-16-2-4-24-15/h2,4,6,10,12-13,22H,1,3,5,7-9H2,(H,16,17,23) 348.0;1613.0 2 237.0814:[C]1[C][C]2[C][C]N1[C][C]2C(=Nc3n[c][c]s3)[O];293.0684:c1([c]n([C][C][N][C][C]C(=Nc(n[c])s[c])[O])nn1)[C][O] 348.13684488 CNP0375912 C15H20N6O2S 237.0814:[C11H14N3OS]+H+;293.0684:[C11H13N6O2S]+ UHFFFAOYSA IKBVCTCWJMSXLQ 136.96800462926322 237.0814_384.2;293.0684_537.9 2 5 788 788_CNP0375912 0.8551231912832785 0.7432266327188884 InChI=1S/C22H20O4/c1-4-5-15-10-20(23)26-22-13(2)21-18(11-17(15)22)19(12-25-21)14-6-8-16(24-3)9-7-14/h6-12H,4-5H2,1-3H3 708.0;896.0 2 237.0814:[c]1[c]c([c][c]c1O[C])-c2[c]oc3c([C])[c][c][c]c23;293.0684:[c]1[c]c([c][c]c1O[C])-c2[c]oc3[c]c4c([c]c23)[c][c]c(=O)o4 348.13615912 CNP0367459 C22H20O4 237.0814:[C16H12O2]+H+;293.0684:[C18H10O4+2H]+H+ UHFFFAOYSA FOJABJKRONKDRY 136.60625805968024 237.0814_384.2;293.0684_537.9 2 5 788 788_CNP0367459 0.8990538191186804 0.7432266327188884 InChI=1S/C22H20O4/c1-4-6-15-11-19(23)26-18-9-13(2)20-17(12-25-22(20)21(15)18)14-7-5-8-16(10-14)24-3/h5,7-12H,4,6H2,1-3H3 708.0;896.0 2 237.0814:[c]1[c][c]c([c]c1-c2[c]oc3c2c([C])[c][c][c]3)O[C];293.0684:[c]1[c][c]c([c]c1-c2[c]oc3c2[c][c]c4c3[c][c]c(=O)o4)O[C] 348.13615912 CNP0374057 C22H20O4 237.0814:[C16H12O2]+H+;293.0684:[C18H10O4+2H]+H+ UHFFFAOYSA MIAXLZHORQUWNJ 136.60625805968024 237.0814_384.2;293.0684_537.9 2 5 788 788_CNP0374057 0.8984460649521286 0.7432266327188884 InChI=1S/C22H20O4/c1-4-6-14-10-20(23)26-22-13(2)21-18(11-17(14)22)19(12-25-21)15-7-5-8-16(9-15)24-3/h5,7-12H,4,6H2,1-3H3 708.0;896.0 2 237.0814:[c]1[c][c]c([c]c1-c2[c]oc3c([C])[c][c][c]c23)O[C];293.0684:[c]1[c][c]c([c]c1-c2[c]oc3[c]c4c([c]c23)[c][c]c(=O)o4)O[C] 348.13615912 CNP0374101 C22H20O4 237.0814:[C16H12O2]+H+;293.0684:[C18H10O4+2H]+H+ UHFFFAOYSA GGBLIODENUECSL 136.60625805968024 237.0814_384.2;293.0684_537.9 2 5 788 788_CNP0374101 0.8990874332257454 0.7287678202232178 InChI=1S/C22H20O4/c1-22(2)10-9-16-11-14(3-8-19(16)26-22)12-20-18(13-21(24)25-20)15-4-6-17(23)7-5-15/h3-8,11-13,23H,9-10H2,1-2H3 1268.0;708.0 2 237.0814:[c]1[c]c([c]c2[C][C]C([C])([C])Oc12)[C]=[C][C]=[C][C]=O;293.0684:[c]1[c]c([c][c]c1[O])C2=[C]C(=O)OC2=[C]c3[c][c]c(c([C])[c]3)[O] 348.13615911999995 CNP0319450 C22H20O4 237.0814:[C16H15O2-2H]+;293.0684:[C18H12O4]+H+ UHFFFAOYSA UQZCXQAHQVWOAC 133.94870492034437 237.0814_384.2;293.0684_537.9 2 5 788 788_CNP0319450 0.8657536297565961 0.7162266130827009 InChI=1S/C22H20O4/c1-13(2)8-9-21-17-10-14(3)12-22(21,20(25)7-6-19(21)24)26-18-5-4-15(23)11-16(17)18/h4-11,17,23H,1,12H2,2-3H3 1504.0;696.0 2 237.0814:[c]1[c]c([c]c([C][C]([C]=[C]C(=[C])[C])C([C]=[C])=O)[c]1)[O];293.0684:[c]1[c]c([c]c2[C]3[C]=[C][C]C4(C([C]=[C]C(C34[C]=[C])=O)=O)Oc12)[O] 348.13615911999995 CNP0127536 C22H20O4 237.0814:[C16H14O2-H]+;293.0684:[C18H12O4]+H+ UHFFFAOYSA OPQSUOOZICECMR 131.64361074906842 237.0814_384.2;293.0684_537.9 2 5 788 788_CNP0127536 0.8590102082332838 0.6979142504775068 InChI=1S/C22H20O4/c1-14(2)22-12-17-11-16(6-10-21(17)26-22)20(25)13-19(24)9-5-15-3-7-18(23)8-4-15/h3-11,22-23H,1,12-13H2,2H3 1268.0;808.0 2 237.0814:[C](=[C])C([C]C(c1[c][c][c]c([c]1)[C][C]C(=[C])[C])=O)=O;293.0684:[c]1[c]c([c][c]c1[O])[C]=[C]C([C]C(c2[c][c]c(c([c]2)[C])[O])=O)=O 348.13615912 CNP0127919 C22H20O4 237.0814:[C16H15O2-2H]+;293.0684:[C18H14O4-H]+ UHFFFAOYSA BPFFBZOLNXKASW 128.27776886235316 237.0814_384.2;293.0684_537.9 2 5 788 788_CNP0127919 0.8495799096347884 0.6974388921554114 InChI=1S/C22H20O4/c1-12(2)8-9-21-14-10-13(3)11-22(21,18(26)7-6-17(21)25)20-16(24)5-4-15(23)19(14)20/h4-10,14,23-24H,1,11H2,2-3H3 1856.0;696.0 2 237.0814:[c]1[c]c(c2[C]([C])[C]([C]=[C]C(=[C])[C])[C]([C])c2c1[O])[O];293.0684:[c]1[c]c(c2[C]3[C]=[C][C]C4(C([C]=[C]C(C34[C]=[C])=O)=O)c2c1[O])[O] 348.13615912 CNP0199799 C22H20O4 237.0814:[C16H15O2-2H]+;293.0684:[C18H12O4]+H+ UHFFFAOYSA MBOPPDDRDYLTAK 128.19039723335027 237.0814_384.2;293.0684_537.9 2 5 788 788_CNP0199799 0.8408588957004383 0.6972847981570722 InChI=1S/C22H20O4/c1-14(2)10-11-16-19(24-3)13-20(25-4)21-17(23)12-18(26-22(16)21)15-8-6-5-7-9-15/h5-13H,1H2,2-4H3 1772.0;708.0 2 237.0814:[c]1[c][c][c]c([c]1)-c2[c]c([c]c([c][C]=[C][C]=[C])o2)=O;293.0684:[c]1[c][c][c]c([c]1)-c2[c]c(c3c([c]c(c([C]=[C])c3o2)[O])O[C])=O 348.13615912 CNP0261177 C22H20O4 237.0814:[C16H10O2+2H]+H+;293.0684:[C18H12O4]+H+ UHFFFAOYSA HEORSHPDPZGZCN 128.16207450704326 237.0814_384.2;293.0684_537.9 2 5 788 788_CNP0261177 0.8641956166871325 0.676327083116962 InChI=1S/C22H20O4/c1-13-19(25-14(2)20(23)15-7-4-3-5-8-15)12-11-17-16-9-6-10-18(16)22(24)26-21(13)17/h3-5,7-8,11-12,14H,6,9-10H2,1-2H3 808.0;1144.0 2 237.0814:[c]1[c][c][c]c([c]1)C([C]([C])Oc2[c][c][c][c]c2[C])=O;293.0684:[c]1[c][c][c]c([c]1)C([C]([C])Oc2[c][c]c3[c][c]c(=O)oc3[c]2)=O 348.13615912 CNP0366795 C22H20O4 237.0814:[C16H14O2-H]+;293.0684:[C18H11O4+H]+H+ UHFFFAOYSA GSEOBYJTSSFFMK 124.31001256109656 237.0814_384.2;293.0684_537.9 2 5 788 788_CNP0366795 0.9072600726676837 0.676327083116962 InChI=1S/C22H20O4/c1-13-11-18(25-14(2)21(23)15-7-4-3-5-8-15)20-16-9-6-10-17(16)22(24)26-19(20)12-13/h3-5,7-8,11-12,14H,6,9-10H2,1-2H3 808.0;1144.0 2 237.0814:[c]1[c][c][c]c([c]1)C([C]([C])Oc2[c]c([C])[c][c][c]2)=O;293.0684:[c]1[c][c][c]c([c]1)C([C]([C])Oc2[c][c][c]c3c2[c][c]c(=O)o3)=O 348.13615912 CNP0367051 C22H20O4 237.0814:[C16H14O2-H]+;293.0684:[C18H11O4+H]+H+ UHFFFAOYSA DYBNZLJIMZQRMD 124.31001256109656 237.0814_384.2;293.0684_537.9 2 5 788 788_CNP0367051 0.9016317133989311 0.6684953292546525 InChI=1S/C22H20O4/c1-5-16-12(2)17-10-18-19(14-7-6-8-15(9-14)24-4)11-25-20(18)13(3)21(17)26-22(16)23/h6-11H,5H2,1-4H3 708.0;1308.0 2 237.0814:[c]1[c][c]c([c]c1-c2[c]oc3c([C])[c][c][c]c23)O[C];293.0684:[c]1[c][c]c([c]c1-c2[c]oc3c([C])c(c([c]c23)[c])oc=O)O[C] 348.13615912 CNP0111641 C22H20O4 237.0814:[C16H12O2]+H+;293.0684:[C18H12O4]+H+ UHFFFAOYSA DRSHVUUQVVBWKD 122.87052352494516 237.0814_384.2;293.0684_537.9 2 5 788 788_CNP0111641 0.8601033363924308 0.6684953292546525 InChI=1S/C22H20O4/c1-5-16-12(2)17-10-18-19(14-6-8-15(24-4)9-7-14)11-25-20(18)13(3)21(17)26-22(16)23/h6-11H,5H2,1-4H3 708.0;1308.0 2 237.0814:[c]1[c]c([c][c]c1O[C])-c2[c]oc3c([C])[c][c][c]c23;293.0684:[c]1[c]c([c][c]c1O[C])-c2[c]oc3c([C])c(c([c]c23)[c])oc=O 348.13615912 CNP0373526 C22H20O4 237.0814:[C16H12O2]+H+;293.0684:[C18H12O4]+H+ UHFFFAOYSA NZHOVMLEEDKNGJ 122.87052352494516 237.0814_384.2;293.0684_537.9 2 5 788 788_CNP0373526 0.8600030922836194 0.6574079208479843 InChI=1S/C22H20O4/c1-12(2)21-13(3)16-9-17-18(14-5-7-15(24-4)8-6-14)11-25-19(17)10-20(16)26-22(21)23/h5-12H,1-4H3 1520.0;896.0 2 237.0814:[c]1[c]c([c][c]c1O[C])-c2[c]oc3[c][c]c([c]c23)[c];293.0684:[c]1[c]c([c][c]c1O[C])-c2[c]oc3[c]c4c([c]c23)[c][c]c(=O)o4 348.13615912 CNP0119315 C22H20O4 237.0814:[C16H10O2+2H]+H+;293.0684:[C18H10O4+2H]+H+ UHFFFAOYSA QQGWFYITNBEGFT 120.8326399140288 237.0814_384.2;293.0684_537.9 2 5 788 788_CNP0119315 0.853206159978407 0.6394519624812943 InChI=1S/C22H20O4/c1-15(23)25-21-17(19(24)11-9-16-7-5-4-6-8-16)10-12-20-18(21)13-14-22(2,3)26-20/h4-14H,1-3H3 1532.0;972.0 2 237.0814:[c]1[c][c][c]c([c]1)[C]=[C]C(c2[c][c][c]c([C])c2[O])=O;293.0684:[c]1[c][c][c]c([c]1)[C]=[C]C(c2[c][c]c(c([C])c2OC([C])=O)[O])=O 348.13615912 CNP0131634 C22H20O4 237.0814:[C16H10O2+2H]+H+;293.0684:[C18H13O4]+ UHFFFAOYSA APSKDBQADFNFHX 117.53230570321657 237.0814_384.2;293.0684_537.9 2 5 788 788_CNP0131634 0.8151653125070742 0.6362314778499798 InChI=1S/C22H20O4/c1-12(2)14-4-6-15(7-5-14)17-11-20(24)25-18-9-8-16-13(3)10-19(23)26-22(16)21(17)18/h4-10,12,17H,11H2,1-3H3 1932.0;896.0 2 237.0814:[c]([c])c([c])[C]1[C]C(=O)Oc2[c][c]c(c([C])[c])[c]c12;293.0684:[c]1[c][c][c][c]c1[C]2[C]C(=O)Oc3[c][c]c4[c][c]c(=O)oc4c23 348.13615912 CNP0335056 C22H20O4 237.0814:[C16H12O2]+H+;293.0684:[C18H10O4+2H]+H+ UHFFFAOYSA AWOIXPBHMYXUGE 116.94037541539414 237.0814_384.2;293.0684_537.9 2 5 788 788_CNP0335056 0.8750441150515348 0.6362314778499798 InChI=1S/C22H20O4/c1-4-24-19-7-5-6-15-11-20(26-22(15)19)17-12-21(23)25-18-9-8-14(13(2)3)10-16(17)18/h5-13H,4H2,1-3H3 1932.0;896.0 2 237.0814:[C]([C])Oc1[c][c][c]c2[c]c(-c([c])c([c])[c][c])oc21;293.0684:[c]1[c][c]c(c2c1[c]c(-c3[c]c(=O)oc4[c][c][c][c]c34)o2)O[C] 348.13615912 CNP0379924 C22H20O4 237.0814:[C16H12O2]+H+;293.0684:[C18H10O4+2H]+H+ UHFFFAOYSA XYNKPESGJIWXLR 116.94037541539414 237.0814_384.2;293.0684_537.9 2 5 788 788_CNP0379924 0.846575407285276 0.6289208211869964 InChI=1S/C22H20O4/c1-22-8-4-5-12-11-26-21(19(12)22)20(23)15-9-13-14(10-16(15)22)18(25-3)7-6-17(13)24-2/h6-7,9-11H,4-5,8H2,1-3H3 1224.0;1144.0 2 237.0814:[C]1[C][C]C2([C])c3[c][c][c][c]c3C(c4c2c1[c]o4)=O;293.0684:[c]1[c]c(c2[c]c3c([c]c2c1O[C])[C]c4[c][c]oc4C3=O)O[C] 348.13615912 CNP0204666 C22H20O4 237.0814:[C16H12O2]+H+;293.0684:[C18H11O4+H]+H+ UHFFFAOYSA IPVMJHCYMXESQI 115.59666488791234 237.0814_384.2;293.0684_537.9 2 5 788 788_CNP0204666 0.8147363787864024 0.6277561948705291 InChI=1S/C22H20O4/c1-4-7-14-10-16-19(12-18(14)24-3)25-13(2)21(22(16)23)20-11-15-8-5-6-9-17(15)26-20/h5-6,8-12H,4,7H2,1-3H3 2144.0;896.0 2 237.0814:[c]1[c][c]c2[c]c(-c([c][C])c(c([c])[c][c])=O)oc2[c]1;293.0684:[c]1[c][c]c2[c]c(-c3[c]oc4[c]c([c][c]c4c3=O)O[C])oc2[c]1 348.13615912 CNP0376899 C22H20O4 237.0814:[C16H10O2+2H]+H+;293.0684:[C18H10O4+2H]+H+ UHFFFAOYSA CPHRUBWVJPBLCU 115.38260468591388 237.0814_384.2;293.0684_537.9 2 5 788 788_CNP0376899 0.8410178959672324 0.6267042810756727 InChI=1S/C18H21FN2O2S/c1-18(23)9-10-21(2)15(14-4-3-11-24-14)16(18)20-17(22)12-5-7-13(19)8-6-12/h3-8,11,15-16,23H,9-10H2,1-2H3,(H,20,22) 753.0;1590.0 2 237.0814:[c]1[c][c]sc1[C]2[C](C([C])([C][C][N]2)[O])[N][C]=O;293.0684:[c]1[c]c([c][c]c1F)C([N][C]2[C]([c]s)[N][C][C]C2([C])[O])=O 348.13077713200005 CNP0086447 C18H21FN2O2S 237.0814:[C11H14N2O2S-H]+;293.0684:[C14H15FN2O2S-H]+ UHFFFAOYSA YZRATQMUUIYGPZ 115.18926122782088 237.0814_384.2;293.0684_537.9 2 5 788 788_CNP0086447 0.7986554040999492 0.6254928517621272 InChI=1S/C22H20O4/c1-26-22-14-19(24)13-17(9-8-16-4-2-3-5-21(16)25)20(22)12-15-6-10-18(23)11-7-15/h2-11,13-14,23-25H,12H2,1H3 708.0;1684.0 2 237.0814:[c]1[c][c]c([C]=[C]c2[c][c][c]c(c2[C])O[C])c([c]1)[O];293.0684:[C](=[C]c([c])[c][O])c1[c]c([c]c(c1[C]c2[c][c]c([c][c]2)[O])[O])[O] 348.13615911999995 CNP0111765 C22H20O4 237.0814:[C16H13O2]+;293.0684:[C18H14O4-H]+ UHFFFAOYSA FDXQWJHTVRSFQK 114.96659855920544 237.0814_384.2;293.0684_537.9 2 5 788 788_CNP0111765 0.7974717421632965 0.6254928517621272 InChI=1S/C22H20O4/c1-26-19-13-17(9-8-16-4-2-3-5-21(16)24)20(22(25)14-19)12-15-6-10-18(23)11-7-15/h2-11,13-14,23-25H,12H2,1H3 708.0;1684.0 2 237.0814:[c]1[c][c]c([C]=[C]c2[c]c([c]c(c2[C])[O])O[C])[c][c]1;293.0684:[C](=[C]c([c])[c][O])c1[c]c([c]c(c1[C]c2[c][c]c([c][c]2)[O])[O])[O] 348.13615911999995 CNP0158504 C22H20O4 237.0814:[C16H13O2]+;293.0684:[C18H14O4-H]+ UHFFFAOYSA LXTLNSJMHYEVPX 114.96659855920544 237.0814_384.2;293.0684_537.9 2 5 788 788_CNP0158504 0.7978711940609683 0.6254928517621272 InChI=1S/C22H20O4/c1-26-20-12-19(25)22-16(10-7-14-3-2-4-18(24)21(14)22)17(20)11-13-5-8-15(23)9-6-13/h2-6,8-9,12,23-25H,7,10-11H2,1H3 708.0;1684.0 2 237.0814:[c]1[c][c][c]c-2c1[C][C]c3c([C])c([c]c(c32)[O])O[C];293.0684:[c]1[c]c([c][c]c1[O])[C]c2c3[C][C][c]c([c][O])-c3c([c]c2[O])[O] 348.13615912 CNP0270826 C22H20O4 237.0814:[C16H13O2]+;293.0684:[C18H14O4-H]+ UHFFFAOYSA AONJBADGZUCIGR 114.96659855920544 237.0814_384.2;293.0684_537.9 2 5 788 788_CNP0270826 0.8020358574795589 0.6254928517621272 InChI=1S/C22H20O4/c1-26-19-12-15-8-7-14-3-2-4-18(24)20(14)21(15)22(25)17(19)11-13-5-9-16(23)10-6-13/h2-6,9-10,12,23-25H,7-8,11H2,1H3 708.0;1684.0 2 237.0814:[c]1[c][c][c]c-2c1[C][C]c3[c]c(c([C])c(c32)[O])O[C];293.0684:[C]1[C][c]c([c][O])-c2c1[c]c(c([C]c3[c][c]c([c][c]3)[O])c2[O])[O] 348.13615911999995 CNP0356018 C22H20O4 237.0814:[C16H13O2]+;293.0684:[C18H14O4-H]+ UHFFFAOYSA WZPDRMHOGQFMFP 114.96659855920544 237.0814_384.2;293.0684_537.9 2 5 788 788_CNP0356018 0.8018505009303944 0.6249492275636802 InChI=1S/C17H20N2O6/c1-23-12-6-10-11(7-13(12)24-2)19-17(22)14(15(10)20)16(21)18-8-9-4-3-5-25-9/h6-7,9H,3-5,8H2,1-2H3,(H,18,21)(H2,19,20,22) 1224.0;1168.0 2 237.0814:[C]1[C][C]O[C]1[C]N=C(c2c([c][c]nc2[O])[O])[O];293.0684:[C]([C]N=C(c1c(c2[c]c(c([c]c2nc1[O])O[C])[O])[O])[O])[O] 348.13213635999995 CNP0323437 C17H20N2O6 237.0814:[C11H12N2O4]+H+;293.0684:[C13H11N2O6+H]+H+ UHFFFAOYSA OPJPQQMYUHXZSS 114.86667955163588 237.0814_384.2;293.0684_537.9 2 5 788 788_CNP0323437 0.8119301191186691 0.6163559554533652 InChI=1S/C17H20N2O6/c1-19-5-4-9-10(7-18-16(21)11-3-2-6-23-11)14-15(25-8-24-14)13(20)12(9)17(19)22/h11,20H,2-8H2,1H3,(H,18,21) 1466.0;1113.0 2 237.0814:c1([C])c([C][N])c2c(c(c1C([N][C])=O)[O])O[C]O2;293.0684:[C]1[C]c2c([C]N=C([C][O])[O])c3c(c(c2C([N]1)=O)[O])O[C]O3 348.13213635999995 CNP0368600 C17H20N2O6 237.0814:[C11H10N2O4+2H]+H+;293.0684:[C13H11N2O6+H]+H+ UHFFFAOYSA PRPIHTQSYOYFRF 113.28722222892884 237.0814_384.2;293.0684_537.9 2 5 788 788_CNP0368600 0.8130545499375371 0.6113542950750496 InChI=1S/C17H20N2O6/c1-2-24-17(23)19-7-5-18(6-8-19)10-11-9-14(21)25-16-12(11)3-4-13(20)15(16)22/h3-4,9,20,22H,2,5-8,10H2,1H3 1684.0;1070.0 2 237.0814:[C]1[C]N([C][C]N1C(=O)[O])[C]c2[c]c(=O)o[c][c]2;293.0684:[c]1[c]c2c([c]c(=O)oc2c(c1[O])[O])[C][N][C][C][N]C(=O)[O] 348.13213635999995 CNP0280201 C17H20N2O6 237.0814:[C11H11N2O4+H]+H+;293.0684:[C13H11N2O6+H]+H+ UHFFFAOYSA WMVRWIQWDMOQTG 112.3679089558461 237.0814_384.2;293.0684_537.9 2 5 788 788_CNP0280201 0.8222806193858542 0.6112656078717794 InChI=1S/C17H21ClN4O2/c1-11(2)21-17(23)20-7-14-9-22-15(8-19-16(22)10-24-14)12-3-5-13(18)6-4-12/h3-6,8,11,14H,7,9-10H2,1-2H3,(H2,20,21,23) 1729.0;1058.0 2 237.0814:[c]([c][c]-c1[c]nc2[C]O[C]([C])[C]n12)c([c])Cl;293.0684:[c]1[c]c([c][c]c1Cl)-c2[c]nc([C]O[C][C]N=C([N])[O])n2 348.13530359200007 CNP0015304 C17H21ClN4O2 237.0814:[C12H11ClN2O+2H]+H+;293.0684:[C13H12ClN4O2+H]+H+ UHFFFAOYSA IJNGDZNWBSMVSZ 112.3516081043384 237.0814_384.2;293.0684_537.9 2 5 788 788_CNP0015304 0.7883257650709657 0.5975448094806695 InChI=1S/C22H20O4/c1-26-22-19(10-13-2-6-16(23)7-3-13)20(25)12-15-5-4-14-11-17(24)8-9-18(14)21(15)22/h2-3,6-9,11-12,23-25H,4-5,10H2,1H3 708.0;2020.0 2 237.0814:[C]1[C]c2[c][c][c][c]c2-c3c1[c]c(c([C])c3O[C])[O];293.0684:[c]1[c]c([c][c]c1[O])[C]c2c([c][c]c(-[c][c][c][c][O])c2O[C])[O] 348.13615911999995 CNP0111367 C22H20O4 237.0814:[C16H13O2]+;293.0684:[C18H14O4-H]+ UHFFFAOYSA UXJRNDGACFTLIK 109.82970315194989 237.0814_384.2;293.0684_537.9 2 5 788 788_CNP0111367 0.7878097832915494 0.5975448094806695 InChI=1S/C22H20O4/c1-26-21-12-19-15(11-20(21)25)3-2-14-10-17(24)8-9-18(14)22(19)13-4-6-16(23)7-5-13/h4-12,22-25H,2-3H2,1H3 708.0;2020.0 2 237.0814:[C]1[C]c2[c][c][c][c]c2[C]c3[c]c(c([c]c13)[O])O[C];293.0684:[c]1[c]c([c][c]c1[O])[C]([c][c][c][c][O])c2[c]c(c([c][c]2)[O])O[C] 348.13615911999995 CNP0346997 C22H20O4 237.0814:[C16H13O2]+;293.0684:[C18H14O4-H]+ UHFFFAOYSA OFYIVOGLJJQHRO 109.82970315194989 237.0814_384.2;293.0684_537.9 2 5 788 788_CNP0346997 0.7863035401875512 0.5863721551317473 InChI=1S/C17H20N2O6/c1-11(2)15(16(22)25-19-13(20)8-9-14(19)21)18-17(23)24-10-12-6-4-3-5-7-12/h3-7,11,15H,8-10H2,1-2H3,(H,18,23) 1934.0;1144.0 2 237.0814:[c]([c])c([c])[C]OC(=N[C]([C]([C])[C])C(=O)O[N])[O];293.0684:[c]1[c][c][c]c([c]1)[C]OC(=N[C]C(=O)ON([C]=O)C([C])=O)[O] 348.13213635999995 CNP0248406 C17H20N2O6 237.0814:[C11H14N2O4-H]+;293.0684:[C13H11N2O6+H]+H+ UHFFFAOYSA MFAOBGXYLNLLJE 107.77615119887054 237.0814_384.2;293.0684_537.9 2 5 788 788_CNP0248406 0.7789896115024331 0.5721717575801085 InChI=1S/C22H20O4/c1-12-5-7-14(17(23)9-12)15-8-6-13(2)22-21(15)16-10-19(24-3)20(25-4)11-18(16)26-22/h5-11,23H,1-4H3 1224.0;1572.0 2 237.0814:[c]1[c]c([C])[c]c(c1-c2[c][c]c([C])c3c2[c][c]o3)[O];293.0684:[c]1[c][c]c2c(c1-c([c])c([c])[O])c3[c]c(c([c]c3o2)O[C])O[C] 348.13615912 CNP0129800 C22H20O4 237.0814:[C16H12O2]+H+;293.0684:[C18H13O4]+ UHFFFAOYSA GFPWLVMNIMBPFW 105.16609514451092 237.0814_384.2;293.0684_537.9 2 5 788 788_CNP0129800 0.7908628746465528 0.5621082736087537 InChI=1S/C22H20O4/c1-6-17-12(2)21(26-15(5)24)11-16-7-8-18-13(3)20(25-14(4)23)10-9-19(18)22(16)17/h6-11H,1H2,2-5H3 1224.0;1672.0 2 237.0814:[C](=[C])c1c([C])c([c]c2[c][c][c]c([c])c21)OC([C])=O;293.0684:[c]1[c]c([c]c([c])OC([C])=O)[c]c2[c][c]c(c([C])c12)OC([C])=O 348.13615912 CNP0308754 C22H20O4 237.0814:[C16H13O2]+;293.0684:[C18H14O4-H]+ UHFFFAOYSA GLNVPROGSYAGHZ 103.31641050210078 237.0814_384.2;293.0684_537.9 2 5 788 788_CNP0308754 0.7717292238616384 0.5620152901218425 InChI=1S/C17H20N2O6/c1-18-3-2-11-8-12-15(25-10-24-12)16(14(11)17(18)21)23-9-13(20)19-4-6-22-7-5-19/h8H,2-7,9-10H2,1H3 1889.0;1318.0 2 237.0814:[C]1[C][c]c([c]O[C]C([N][C][C][O])=O)C(N1[C])=O;293.0684:[C]([C][N]C([C]Oc1c([c][c]c2c1O[C]O2)C([N][C])=O)=O)[O] 348.13213636000006 CNP0115941 C17H20N2O6 237.0814:[C11H13N2O4]+;293.0684:[C13H12N2O6]+H+ UHFFFAOYSA BBQVAQXMIAASEE 103.299319986706 237.0814_384.2;293.0684_537.9 2 5 788 788_CNP0115941 0.7805727068588858 0.5402110601455551 InChI=1S/C17H20N2O6/c1-9(21)19-14-16(23)15(22)12(8-20)25-17(14)24-11-6-2-4-10-5-3-7-18-13(10)11/h2-7,12,14-17,20,22-23H,8H2,1H3,(H,19,21) 1530.0;1672.0 2 237.0814:[c]1[c][c]c([c][c]1)O[C]2[C][C]([C]([C]([C][O])O2)[O])[O];293.0684:[c]1[c][c]nc([c]1)[c]O[C]2[C]([C]([C]([C]([C][O])O2)[O])[O])N=[C][O] 348.13213635999995 CNP0207906 C17H20N2O6 237.0814:[C12H13O5]+;293.0684:[C13H14N2O6-H]+ UHFFFAOYSA AJLQASGWUOGLOB 99.2916672253444 237.0814_384.2;293.0684_537.9 2 5 788 788_CNP0207906 0.7751020961189906 0.5377064811055005 InChI=1S/C17H20N2O6/c1-17(25,8-15(21)22)7-14(20)19-13(16(23)24)6-10-9-18-12-5-3-2-4-11(10)12/h2-5,9,13,18,25H,6-8H2,1H3,(H,19,20)(H,21,22)(H,23,24) 1572.0;1672.0 2 237.0814:c1([C][C](C(=O)[O])N=C([C][C]([C])[O])[O])[c]n[c][c]1;293.0684:c1([C][C](C(=O)[O])N=C([C][C]([C]C(=O)[O])[O])[O])[c]n[c]c1[c] 348.13213636 CNP0125237 C17H20N2O6 237.0814:[C11H13N2O4]+;293.0684:[C13H14N2O6-H]+ UHFFFAOYSA QKIROEHWPNQKQZ 98.83132154394042 237.0814_384.2;293.0684_537.9 2 5 788 788_CNP0125237 0.76672565799438 0.5365582912965671 InChI=1S/C17H20N2O6/c1-24-17(23)13-7-12(20)15(22)16(25-13)19-8-9(6-14(18)21)10-4-2-3-5-11(10)19/h2-5,8,12-13,15-16,20,22H,6-7H2,1H3,(H2,18,21) 1572.0;1684.0 2 237.0814:c1([C]C(=[N])[O])[c]n([c][c]1)[C]2[C]([C]([C][C]O2)[O])[O];293.0684:c1([C]C(=[N])[O])[c]n([c]c1[c])[C]2[C]([C]([C][C](C(=O)[O])O2)[O])[O] 348.13213635999995 CNP0115989 C17H20N2O6 237.0814:[C11H13N2O4]+;293.0684:[C13H14N2O6-H]+ UHFFFAOYSA ZMUDCTHSVDUCIF 98.62028239863038 237.0814_384.2;293.0684_537.9 2 5 788 788_CNP0115989 0.7606241320481317 0.5365582912965671 InChI=1S/C22H20O4/c1-24-22(23)19-12-20(25-15-17-8-4-2-5-9-17)14-21(13-19)26-16-18-10-6-3-7-11-18/h2-14H,15-16H2,1H3 1572.0;1684.0 2 237.0814:[c]1[c][c][c]c([c]1)[C]Oc2[c][c][c]c([c]2)O[C][c][c];293.0684:[c]1[c][c][c]c([c]1)[C]Oc2[c]c([c]c([c]2)O[C][c][c][c])C(=O)[O] 348.13615912 CNP0382175 C22H20O4 237.0814:[C16H13O2]+;293.0684:[C18H14O4-H]+ UHFFFAOYSA GBQCMRLPXFXVIN 98.62028239863038 237.0814_384.2;293.0684_537.9 2 5 788 788_CNP0382175 0.7544757940926607 0.5321203424394636 InChI=1S/C22H20O4/c1-15(23)14-22(25)18(16-9-5-3-6-10-16)13-19(26-2)20(21(22)24)17-11-7-4-8-12-17/h3-13,25H,14H2,1-2H3 1672.0;1672.0 2 237.0814:[c]1[c][c][c]c([c]1)[C][C](C([C]c2[c][c][c][c][c]2)=O)[O];293.0684:[c]1[c][c][c]c([c]1)C2=C([C]=C([c][c][c])C([C][C]=O)(C2=O)[O])O[C] 348.13615912 CNP0331482 C22H20O4 237.0814:[C16H11O2+H]+H+;293.0684:[C18H14O4-H]+ UHFFFAOYSA HLMIOVVAXKAAMF 97.80458021555424 237.0814_384.2;293.0684_537.9 2 5 788 788_CNP0331482 0.7560318567423983 0.527274996469319 InChI=1S/C18H16N6O2/c19-8-12-2-1-3-13(6-12)10-24-11-14(25)7-16(24)18-22-17(23-26-18)15-9-20-4-5-21-15/h1-6,9,14,16,25H,7,10-11H2 1244.0;2077.0 2 237.0814:[c]1[c][c]c([c]c1C#N)[C]N([C])[C]([C])c2n[c]no2;293.0684:[c]1[c]n[c]c(-c2nc([C]([C][C][O])[N][C][c][c][c]C#N)on2)n1 348.13347375200004 CNP0012807 C18H16N6O2 237.0814:[C13H11N4O-2H]+;293.0684:[C14H11N6O2-2H]+ UHFFFAOYSA YYEFNSXCNHUAGG 96.91399778369949 237.0814_384.2;293.0684_537.9 2 5 788 788_CNP0012807 0.7474139959149574 0.5262523965193682 InChI=1S/C17H20N2O6/c1-24-13-2-3-14-11(8-13)9-18(15(20)4-5-16(21)22)7-6-12-10-25-17(23)19(12)14/h2-3,8,12H,4-7,9-10H2,1H3,(H,21,22) 1989.0;1582.0 2 237.0814:[C]([C]C(N1[C][C][C]([C][O])[N][c][c][C]1)=O)C(=O)[O];293.0684:[C]([C]C([N][C]c([c]c([c])O[C])c([c])[N]C(=O)[O])=O)C(=O)[O] 348.13213635999995 CNP0077141 C17H20N2O6 237.0814:[C11H14N2O4-H]+;293.0684:[C13H13N2O6]+ UHFFFAOYSA BDDOYECIWHXJSB 96.72604225774668 237.0814_384.2;293.0684_537.9 2 5 788 788_CNP0077141 0.763711940416186 0.5252712779744704 InChI=1S/C15H19F3N2O4/c1-24-7-8-5-11(13(22)12(8)21)20-14(23)19-10-4-2-3-9(6-10)15(16,17)18/h2-4,6,8,11-13,21-22H,5,7H2,1H3,(H2,19,20,23) 1784.0;1684.0 2 237.0814:[c]([c])c([c])N=C([N][C]1[C][C]([C][O])[C]([C]1[O])[O])[O];293.0684:[C]1([C][C]([C]([C]1[O])[O])[N]C(=N[c][c][c]C(F)(F)F)[O])[C][O] 348.129691748 CNP0007873 C15H19F3N2O4 237.0814:[C11H15N2O4-2H]+;293.0684:[C11H13F3N2O4-H]+ UHFFFAOYSA GAMPAKKNIRVLHO 96.5457110811833 237.0814_384.2;293.0684_537.9 2 5 788 788_CNP0007873 0.7445839865048813 0.5190181428889232 InChI=1S/C17H20N2O6/c1-24-19-11-5-3-2-4-9(11)10(6-7-18)13(19)17-16(23)15(22)14(21)12(8-20)25-17/h2-5,12,14-17,20-23H,6,8H2,1H3 1920.0;1684.0 2 237.0814:C([C]c1[c][c]n(c1[C]([C][O])O[C][C][O])O[C])#N;293.0684:C([C]c1c([c])[c]n(c1[C]2[C]([C]([C]([C]([C][O])O2)[O])[O])[O])[O])#N 348.13213635999995 CNP0136065 C17H20N2O6 237.0814:[C11H12N2O4]+H+;293.0684:[C13H14N2O6-H]+ UHFFFAOYSA BMENORHYYZFIIG 95.39637473130928 237.0814_384.2;293.0684_537.9 2 5 788 788_CNP0136065 0.7536323265700153 0.5182775411174038 InChI=1S/C18H16N6O2/c1-24-18-13(9-23-24)17(21-10-22-18)20-7-6-19-14-8-15(25)11-4-2-3-5-12(11)16(14)26/h2-5,8-10,19H,6-7H2,1H3,(H,20,21,22) 2068.0;1629.0 2 237.0814:[c]1[c][c]c2c([c]1)C(C(=[C][C]2)[N][C][C][N][c]n[c])=O;293.0684:[C]([C][N]C1=[C]C(c([c])[c]C1=O)=O)[N]c2c3[c]nnc3n[c]n2 348.133473752 CNP0087433 C18H16N6O2 237.0814:[C14H12N3O-H]+;293.0684:[C14H10N6O2-H]+ UHFFFAOYSA AODWNTJBLTTYQL 95.26025092698656 237.0814_384.2;293.0684_537.9 2 5 788 788_CNP0087433 0.7413029591841561 0.5165936423545006 InChI=1S/C16H25ClO6/c1-9(2)11-4-5-16(22,8-17)13(14(19)20)12(11)6-10(7-18)15(21)23-3/h6,9,11-13,18,22H,4-5,7-8H2,1-3H3,(H,19,20) 696.0 2 293.0684:[C]([C])C([C]Cl)([C]([C][C]=C([C][O])C(=O)O[C])C(=O)[O])[O] 348.1339662 CNP0247371 C16H25ClO6 293.0684:[C12H17ClO6]+H+ UHFFFAOYSA SBUNCVPZQXOWKJ 94.95074760885328 293.0684_537.9 1 5 788 788_CNP0247371 0.7459301257685772 0.5165936423545006 InChI=1S/C22H20O4/c23-21-18-12-11-17(26-22(24)16-9-5-2-6-10-16)13-20(18)25-14-19(21)15-7-3-1-4-8-15/h1,3-4,7-8,11-14,16H,2,5-6,9-10H2 696.0 2 293.0684:[c]1[c][c][c]c([c]1)-c2[c]oc3[c]c([c][c]c3c2=O)OC([C][C])=O 348.13615912 CNP0273781 C22H20O4 293.0684:[C18H12O4]+H+ UHFFFAOYSA GWQQUVVFYMWCEC 94.95074760885328 293.0684_537.9 1 5 788 788_CNP0273781 0.7759430589607176 0.5145046700879531 InChI=1S/C18H16N6O2/c1-24-18-15(17(19)21-9-22-18)12(23-24)6-7-20-13-8-14(25)10-4-2-3-5-11(10)16(13)26/h2-5,8-9,20H,6-7H2,1H3,(H2,19,21,22) 2168.0;1629.0 2 237.0814:[c]1[c][c]c2c([c]1)C(C(=[C][C]2)[N][C][C][c]nn[C])=O;293.0684:[C]([C]c1c2c([N])n[c]nc2nn1)[N]C3=[C]C(c([c])[c]C3=O)=O 348.133473752 CNP0033333 C18H16N6O2 237.0814:[C14H13N3O-2H]+;293.0684:[C14H10N6O2-H]+ UHFFFAOYSA RXYJHNCHCHYNAL 94.56679112510946 237.0814_384.2;293.0684_537.9 2 5 788 788_CNP0033333 0.7399340863414897 0.5045421818470813 InChI=1S/C17H20N2O6/c20-15(9-24-11-17(22)23)18-7-13-14(8-18)25-10-16(21)19(13)6-12-4-2-1-3-5-12/h1-5,13-14H,6-11H2,(H,22,23) 1572.0;2077.0 2 237.0814:[c][C]N1[C]2[C]N([C][C]2O[C]C1=O)C([C]O[C])=O;293.0684:[c]([c])[c][C]N1[C][C]([C][N]C([C]O[C]C(=O)[O])=O)O[C]C1=O 348.13213636 CNP0004048 C17H20N2O6 237.0814:[C11H13N2O4]+;293.0684:[C13H15N2O6-2H]+ UHFFFAOYSA OBMKMTNVKSFUMB 92.73566966143096 237.0814_384.2;293.0684_537.9 2 5 788 788_CNP0004048 0.7340609844286753 0.4143073829133432 InChI=1S/C17H20N2O6/c1-23-15(20)12-9-11(10-13(18-12)16(21)24-2)6-8-19-7-4-5-14(19)17(22)25-3/h6,8-10,14H,4-5,7H2,1-3H3 1113.0 2 293.0684:[C](=[C]c1[c]c(C(=O)[O])nc([c]1)C(=O)O[C])[N][C]C(=O)O[C] 348.13213635999995 CNP0251810 C17H20N2O6 293.0684:[C13H11N2O6+H]+H+ UHFFFAOYSA VSCYQUYVNMWCJZ 76.15036756587499 293.0684_537.9 1 5 788 788_CNP0251810 0.6861517359937741 0.372962321208485 InChI=1S/C17H20N2O6/c1-17(2)12-4-3-10(5-12)15(17)9-25-16(20)11-6-13(18(21)22)8-14(7-11)19(23)24/h6-8,10,12,15H,3-5,9H2,1-2H3 1392.0 2 293.0684:c1([c]c([c]c([c]1)N(=O)=O)N(=O)=O)C(=O)O[C][C]([C])[C]([C])[C] 348.13213635999995 CNP0062184 C17H20N2O6 293.0684:[C13H13N2O6]+ UHFFFAOYSA UFRKERSPCBOLGU 68.55107830455555 293.0684_537.9 1 5 788 788_CNP0062184 0.6645146674435269 0.3187778646862323 InChI=1S/C18H24N2OS2/c21-18(8-4-1-5-15-10-12-22-23-15)19-11-9-14-13-20-17-7-3-2-6-16(14)17/h2-3,6-7,13,15,20H,1,4-5,8-12H2,(H,19,21) 1944.0 2 293.0684:[C]([C][C][C]S[S])[C]C(=N[C][C]c1[c]nc([c])c1[c])[O] 348.133005388 CNP0324501 C18H24N2OS2 293.0684:[C14H18N2OS2-H]+ UHFFFAOYSA DBRLSZABKILQLD 58.59188749431176 293.0684_537.9 1 5 788 788_CNP0324501 0.6403789510287645 0.2844612548088723 InChI=1S/C22H20O4/c1-26-21-12-20(25)22-17-9-7-16(24)11-14(17)4-8-18(22)19(21)10-13-2-5-15(23)6-3-13/h2-3,5-7,9,11-12,23-25H,4,8,10H2,1H3 708.0 2 237.0814:[C]1[C]c2[c][c][c][c]c2-c3c1c([C])c([c]c3[O])O[C] 348.13615912 CNP0152886 C22H20O4 237.0814:[C16H13O2]+ UHFFFAOYSA MXOFIBMBNJWOFF 52.28443905494306 237.0814_384.2 1 5 788 788_CNP0152886 0.6218167090861444 0.2844612548088723 InChI=1S/C22H20O4/c1-26-21-12-20(25)19(10-13-2-5-15(23)6-3-13)18-8-4-14-11-16(24)7-9-17(14)22(18)21/h2-3,5-7,9,11-12,23-25H,4,8,10H2,1H3 708.0 2 237.0814:[C]1[C]c2[c][c][c][c]c2-c3c1c([C])c([c]c3O[C])[O] 348.13615912 CNP0300366 C22H20O4 237.0814:[C16H13O2]+ UHFFFAOYSA XNPQRYUNKPQOPF 52.28443905494306 237.0814_384.2 1 5 788 788_CNP0300366 0.6228629803934204 0.2218980772555846 InChI=1S/C20H17FN4O/c21-18-4-2-1-3-17(18)20-24-23-19(26-20)16-9-10-25(13-16)12-15-7-5-14(11-22)6-8-15/h1-8,16H,9-10,12-13H2 1201.0 2 237.0814:[c]1[c]c([c][c]c1[C][N][C][C]([C])c2nn[c]o2)C#N 348.13863938400004 CNP0205173 C20H17FN4O 237.0814:[C13H11N4O-2H]+ UHFFFAOYSA XSIOFMPRFQZDTQ 40.78522575763032 237.0814_384.2 1 5 788 788_CNP0205173 0.5810472420370303 0.2199284868465654 InChI=1S/C17H20N2O6/c1-23-13-7-10-6-12-16(21)18(5-4-15(20)25-3)17(22)19(12)9-11(10)8-14(13)24-2/h7-8,12H,4-6,9H2,1-3H3 1224.0 2 237.0814:[C]([C]C(=O)O[C])N1C([C]2[C][c][c][C]N2C1=O)=O 348.13213635999995 CNP0394250 C17H20N2O6 237.0814:[C11H12N2O4]+H+ UHFFFAOYSA GTQYSCDJDNLNSX 40.42321185252836 237.0814_384.2 1 5 788 788_CNP0394250 0.5938745896518148 0.1848250384942238 InChI=1S/C15H19F3N2O4/c1-9(21)20-7-14(4-11(22)12(23)5-14)8-24-13-3-2-10(6-19-13)15(16,17)18/h2-3,6,11-12,22-23H,4-5,7-8H2,1H3,(H,20,21) 1772.0 2 237.0814:[C]1([C]C([C][C]1[O])([C]N=[C][O])[C]Oc([c])n[c])[O] 348.129691748 CNP0070470 C15H19F3N2O4 237.0814:[C11H15N2O4-2H]+ UHFFFAOYSA JVJWFAIBMKVJMT 33.97114122790316 237.0814_384.2 1 5 788 788_CNP0070470 0.5699175900612036 0.1842396810212155 InChI=1S/C15H19F3N2O4/c1-24-7-8-6-11(13(22)12(8)21)20-14(23)19-10-4-2-9(3-5-10)15(16,17)18/h2-5,8,11-13,21-22H,6-7H2,1H3,(H2,19,20,23) 1784.0 2 237.0814:[c]([c])c([c])[N]C(=N[C]1[C][C]([C][O])[C]([C]1[O])[O])[O] 348.129691748 CNP0167302 C15H19F3N2O4 237.0814:[C11H15N2O4-2H]+ UHFFFAOYSA PPHNJPZWSBVJOU 33.863551576920926 237.0814_384.2 1 5 788 788_CNP0167302 0.5646930573661758 0.1680725398909303 InChI=1S/C18H16N6O2/c19-17-15-18(22-9-21-17)24(10-23-15)7-3-6-20-13-8-14(25)11-4-1-2-5-12(11)16(13)26/h1-2,4-5,8-10,20H,3,6-7H2,(H2,19,21,22) 2169.0 2 237.0814:[c]1[c][c]c2c([c]1)C(C(=[C][C]2)[N][C][C][C]n[c][n])=O 348.133473752 CNP0144042 C18H16N6O2 237.0814:[C14H13N3O-2H]+ UHFFFAOYSA KPKWKFQJYCAOKA 30.892004869489703 237.0814_384.2 1 5 788 788_CNP0144042 0.5570714214723084 0.1558206542298164 InChI=1S/C22H20O4/c23-19-12-8-16(14-21(19)25)6-9-17-10-13-20(24)22(26)18(17)11-7-15-4-2-1-3-5-15/h1-6,8-10,12-14,23-26H,7,11H2 2548.0 2 237.0814:[c]([c])c([c][c])[C][C]c1c([C]=[C][c])[c][c]c(c1[O])[O] 348.13615911999995 CNP0100214 C22H20O4 237.0814:[C16H14O2-H]+ UHFFFAOYSA MONXTWUQSVSPBY 28.64008845441572 237.0814_384.2 1 5 788 788_CNP0100214 0.5474102128823131 0.0 InChI=1S/C20H17N3O3/c24-20(17-7-4-8-19(13-17)23(25)26)15-22-11-9-18(10-12-22)21-14-16-5-2-1-3-6-16/h1-13H,14-15H2/p+1 2 348.13426785609 CNP0128279 C20H18N3O3+ UHFFFAOYSA RAHVTBWMVISYPC 0.0 0 5 788 788_CNP0128279 0.4618468753199151 0.0 InChI=1S/C20H17N3O3/c24-20(17-6-8-19(9-7-17)23(25)26)15-22-12-10-18(11-13-22)21-14-16-4-2-1-3-5-16/h1-13H,14-15H2/p+1 2 348.13426785609 CNP0157605 C20H18N3O3+ UHFFFAOYSA XFRURHSBNPUYEW 0.0 0 5 788 788_CNP0157605 0.4618341502386489 0.0 InChI=1S/C22H20O4/c23-19-1-2-20(24)16-8-12-6-14-10-18-17(21(25)3-4-22(18)26)9-13(14)5-11(12)7-15(16)19/h1-4,15-18H,5-10H2 2 348.13615911999995 CNP0351190 C22H20O4 UHFFFAOYSA DOZJKTFTQBABLB 0.0 0 5 788 788_CNP0351190 0.45775105015076367 0.0 InChI=1S/C14H24N2O6S/c1-20-11(17)7-5-4-6-10-12(16-14(19)22-3)9(8-23-10)15-13(18)21-2/h9-10,12H,4-8H2,1-3H3,(H,15,18)(H,16,19) 2 348.135507488 CNP0361115 C14H24N2O6S UHFFFAOYSA PIBDLFSMWIKWTO 0.0 0 5 788 788_CNP0361115 0.4619364122458856 1.0 InChI=1S/C22H21NO6/c1-14-17-8-7-16(28-13-20(24)23-10-9-21(25)26)12-19(17)29-22(27)18(14)11-15-5-3-2-4-6-15/h2-8,12H,9-11,13H2,1H3,(H,23,24)(H,25,26)/p-1 1509.0;1409.0;796.0;2144.0;1944.0;1324.0;1684.0;1224.0;1068.0;1784.0;2032.0;1161.0;1224.0;1332.0;961.0;1280.0;908.0;1920.0;1168.0;1772.0;1056.0;1280.0;360.0;1508.0;360.0;1729.0;460.0;796.0;1529.0;708.0;1672.0;961.0;1265.0;1465.0;1056.0;1584.0;1584.0;1156.0;1224.0;348.0;448.0;708.0;808.0 2 175.0072:[c]1[c]c([c]c([c]1)oc=O)O[C][C][O-];176.0089:[c]1[c]c([c]c([c]1)oc=O)O[C][C][O-];187.0277:[c]1[c]c([c]c2c1c([C])[c]c(=O)o2)O[C];193.054:[c]1[c][c][c]c([c]1)[C]c(c([C])c([c])[c])c=O;195.0685:[c]1[c][c][c]c([c]1)[C]c(c([C])c([c])[c])c=O;197.0514:[c]1[c][c][c]c([c]1)[C]c2c([C])[c][c]oc2=O;199.026:[c]1[c]c([c]c2c1c([C])c([C][c])c(=O)o2)[O];199.0628:[c]1[c][c][c]c([c]1)[C]c2c([C])[c][c]oc2=O;205.0685:[c]1[c]c([c][c][c]1)O[C][C]=N[C][C]C(=O)[O];211.0284:[c]1[c]c([c]c2c1c([C])c([C][c][c])c(=O)o2)[O];211.1001:[c]1[c][c][c]c([c]1)[C][c]c([C])c([c][c])c([c])o;219.0707:[c]1[c]c([c]c2c1c([C])[c]c(=O)o2)O[C][C][O-];225.0794:[c]1[c][c][c]c([c]1)[C]c2c([C])c([c])c([c])oc2=O;229.0739:[c]1[c]c([c][c]c1[c][C])O[C]C(=N[C][C][C]=O)[O-];231.0702:[c]1[c]c([c]c2c1c([C])c([C])c(=O)o2)O[C][C][O-];231.091:[c]1[c][c][c]c([c]1)[C]c(c([C])c2[c][c][c][c][c]2)c=O;237.0787:[c]1[c][c][c]c([c]1)[C]c2[c]c3[c][c][c][c]c3oc2=O;239.0388:[C]([C]C(=O)[O])N=C([C]O[c][c]c([c])oc=O)[O-];239.0953:[c]1[c][c][c]c([c]1)[C][c]c([C])c2[c][c]c([c]c2o)[O];243.0909:[c]([c])[c][C]c1c([C])c2[c][c]c([c]c2oc1=O)O[C];246.0374:[c]1[c]c([c]c([c]1)oc=O)O[C]C(=N[C][C][C]=O)[O-];247.066:[c]1[c][c][c]c([c]1)[C]c(c([C])c2[c][c]c([c][c]2)[O])c=O;249.0791:[c]1[c][c][c]c([c]1)[C]c2c([C])c3[c][c][c][c]c3oc2=O;255.0882:[c]1[c][c][c]c([c]1)[C][c]c(=O)oc2[c]c([c][c][c]2)O[C];265.0738:[c]1[c][c][c]c([c]1)[C]c2c([C])c3[c][c]c([c]c3oc2=O)[O];267.0502:[c]1[c]c([c]c2c1c([C])c([C][c][c])c(=O)o2)O[C]C(=[N])[O-];267.09:[c]1[c][c][c]c([c]1)[C]c2c([C])c3[c][c]c([c]c3oc2=O)[O];273.1015:[c]1[c]c([c]c2c1c([C])c([C])c(=O)o2)O[C]C(=N[C][C])[O-];283.0831:[c]([c])[c][C]c1c([C])c2[c][c]c([c]c2oc1=O)O[C]C(=[N])[O-];285.0648:[c]1[c]c([c]c2c1c([C])[c]c(=O)o2)O[C]C(=N[C][C][C]=O)[O-];285.1019:[c]1[c]c([c]c2c1c([C])c([C][c][c])c(=O)o2)O[C]C(=N[C])[O-];293.0694:[c]1[c][c][c]c([c]1)[C]c2[c]c3[c][c]c([c]c3oc2=O)O[C][C][O-];294.0711:[c]1[c][c][c]c([c]1)[C][c]c(=O)oc2[c]c([c][c][c]2)O[C]C(=[N])[O-];297.1003:[c]1[c][c][c]c([c]1)[C][c]c(=O)oc2[c]c([c][c][c]2)O[C]C(=[N])[O-];305.1408:[c]1[c][c][c]c([c]1)[C][c]c([C])c2[c][c]c([c][c]2)O[C]C(=N[C][C])[O-];311.0785:[c]1[c]c([c]c2c1c([C])c([C][c])c(=O)o2)O[C]C(=N[C][C][C]=O)[O-];312.0839:[c]1[c]c([c]c2c1c([C])c([C][c])c(=O)o2)O[C]C(=N[C][C][C]=O)[O-];323.1546:[c]1[c][c][c]c([c]1)[C][c]c([C])c2[c][c]c([c]c2o)O[C]C(=N[C][C])[O-];329.0886:[c]1[c]c([c]c2c1c([C])c([C][c])c(=O)o2)O[C]C(=N[C][C]C(=O)[O])[O-];349.1308:[c]1[c][c][c]c([c]1)[C]c2c([C])c3[c][c]c([c]c3oc2=O)O[C]C(=N[C][C])[O-];350.133:[c]1[c][c][c]c([c]1)[C]c2c([C])c3[c][c]c([c]c3oc2=O)O[C]C(=N[C][C])[O-];367.1422:[c]1[c][c][c]c([c]1)[C][c]c([C])c2[c][c]c([c]c2o)O[C]C(=N[C][C]C(=O)[O])[O-];368.146:[c]1[c][c][c]c([c]1)[C][c]c([C])c2[c][c]c([c]c2o)O[C]C(=N[C][C]C(=O)[O])[O-] 394.12961093991 CNP0118552 C22H20NO6- 175.0072:[C9H5O4-2H]+;176.0089:[C9H5O4-H]+;187.0277:[C11H8O3-H]+;193.054:[C14H11O-2H]+;195.0685:[C14H11O]+;197.0514:[C13H10O2-H]+;199.026:[C12H8O3-H]+;199.0628:[C13H10O2]+H+;205.0685:[C11H10NO3]+H+;211.0284:[C13H9O3-2H]+;211.1001:[C15H13O+H]+H+;219.0707:[C12H8O4+2H]+H+;225.0794:[C15H12O2]+H+;229.0739:[C13H11NO3]+;231.0702:[C13H10O4]+H+;231.091:[C17H13O-2H]+;237.0787:[C16H10O2+2H]+H+;239.0388:[C10H8NO6]+H+;239.0953:[C16H13O2+H]+H+;243.0909:[C15H12O3+2H]+H+;246.0374:[C12H8NO5]+;247.066:[C17H13O2-2H]+;249.0791:[C17H13O2]+;255.0882:[C16H12O3+2H]+H+;265.0738:[C17H13O3]+;267.0502:[C15H11NO4-2H]+;267.09:[C17H13O3+H]+H+;273.1015:[C15H13NO4+H]+H+;283.0831:[C16H12NO4]+H+;285.0648:[C15H11NO5]+;285.1019:[C16H13NO4+H]+H+;293.0694:[C18H12O4]+H+;294.0711:[C17H12NO4]+;297.1003:[C17H12NO4+2H]+H+;305.1408:[C20H19NO2]+;311.0785:[C17H13NO5]+;312.0839:[C17H13NO5]+H+;323.1546:[C20H19NO3+H]+H+;329.0886:[C17H15NO6]+;349.1308:[C21H18NO4]+H+;350.133:[C21H18NO4+H]+H+;367.1422:[C21H20NO5]+H+;368.146:[C21H20NO5+H]+H+ UHFFFAOYSA LUESWCNVQRWLSN 690.147941339431 175.0072_60.8;176.0089_17.4;187.0277_18.2;193.054_19.5;195.0685_23.0;197.0514_17.4;199.026_17.8;199.0628_22.2;205.0685_20.4;211.0284_95.6;211.1001_18.7;219.0707_32.6;225.0794_26.1;229.0739_17.8;231.0702_60.8;231.091_22.2;237.0787_22.2;239.0388_21.3;239.0953_27.4;243.0909_23.9;246.0374_18.7;247.066_18.7;249.0791_65.2;255.0882_31.7;265.0738_34.7;267.0502_23.5;267.09_108.6;273.1015_38.7;283.0831_32.6;285.0648_20.4;285.1019_35.6;293.0694_91.2;294.0711_26.1;297.1003_19.5;305.1408_23.0;311.0785_91.2;312.0839_20.0;323.1546_52.1;329.0886_24.3;349.1308_247.6;350.133_52.1;367.1422_999.0;368.146_147.7 43 64 791 791_CNP0118552 0.8510239228346929 1.0 InChI=1S/C22H21NO6/c1-13-17-9-8-16(28-12-20(24)23-14(2)21(25)26)11-19(17)29-22(27)18(13)10-15-6-4-3-5-7-15/h3-9,11,14H,10,12H2,1-2H3,(H,23,24)(H,25,26)/p-1 1509.0;1409.0;796.0;2144.0;1944.0;1324.0;1684.0;1224.0;1068.0;1784.0;2032.0;1161.0;1224.0;1332.0;961.0;1280.0;908.0;1920.0;1168.0;1772.0;1056.0;1280.0;360.0;1508.0;360.0;1729.0;460.0;796.0;1529.0;708.0;1672.0;961.0;1265.0;1465.0;1056.0;1584.0;1584.0;1156.0;1224.0;348.0;448.0;708.0;808.0 2 175.0072:[c]1[c]c([c]c([c]1)oc=O)O[C][C][O-];176.0089:[c]1[c]c([c]c([c]1)oc=O)O[C][C][O-];187.0277:[c]1[c]c([c]c2c1c([C])[c]c(=O)o2)O[C];193.054:[c]1[c][c][c]c([c]1)[C]c(c([C])c([c])[c])c=O;195.0685:[c]1[c][c][c]c([c]1)[C]c(c([C])c([c])[c])c=O;197.0514:[c]1[c][c][c]c([c]1)[C]c2c([C])[c][c]oc2=O;199.026:[c]1[c]c([c]c2c1c([C])c([C][c])c(=O)o2)[O];199.0628:[c]1[c][c][c]c([c]1)[C]c2c([C])[c][c]oc2=O;205.0685:[c]1[c]c([c][c][c]1)O[C][C]=N[C]([C])C(=O)[O];211.0284:[c]1[c]c([c]c2c1c([C])c([C][c][c])c(=O)o2)[O];211.1001:[c]1[c][c][c]c([c]1)[C][c]c([C])c([c][c])c([c])o;219.0707:[c]1[c]c([c]c2c1c([C])[c]c(=O)o2)O[C][C][O-];225.0794:[c]1[c][c][c]c([c]1)[C]c2c([C])c([c])c([c])oc2=O;229.0739:[c]1[c]c([c][c]c1[c][C])O[C]C(=N[C]([C])[C]=O)[O-];231.0702:[c]1[c]c([c]c2c1c([C])c([C])c(=O)o2)O[C][C][O-];231.091:[c]1[c][c][c]c([c]1)[C]c(c([C])c2[c][c][c][c][c]2)c=O;237.0787:[c]1[c][c][c]c([c]1)[C]c2[c]c3[c][c][c][c]c3oc2=O;239.0388:[C]([C])(C(=O)[O])N=C([C]O[c][c]c([c])oc=O)[O-];239.0953:[c]1[c][c][c]c([c]1)[C][c]c([C])c2[c][c]c([c]c2o)[O];243.0909:[c]([c])[c][C]c1c([C])c2[c][c]c([c]c2oc1=O)O[C];246.0374:[c]1[c]c([c]c([c]1)oc=O)O[C]C(=N[C]([C])[C]=O)[O-];247.066:[c]1[c][c][c]c([c]1)[C]c(c([C])c2[c][c]c([c][c]2)[O])c=O;249.0791:[c]1[c][c][c]c([c]1)[C]c2c([C])c3[c][c][c][c]c3oc2=O;255.0882:[c]1[c][c][c]c([c]1)[C][c]c(=O)oc2[c]c([c][c][c]2)O[C];265.0738:[c]1[c][c][c]c([c]1)[C]c2c([C])c3[c][c]c([c]c3oc2=O)[O];267.0502:[c]1[c]c([c]c2c1c([C])c([C][c][c])c(=O)o2)O[C]C(=[N])[O-];267.09:[c]1[c][c][c]c([c]1)[C]c2c([C])c3[c][c]c([c]c3oc2=O)[O];273.1015:[c]1[c]c([c]c2c1c([C])c([C])c(=O)o2)O[C]C(=N[C][C])[O-];283.0831:[c]([c])[c][C]c1c([C])c2[c][c]c([c]c2oc1=O)O[C]C(=[N])[O-];285.0648:[c]1[c]c([c]c2c1c([C])[c]c(=O)o2)O[C]C(=N[C]([C])[C]=O)[O-];285.1019:[c]1[c]c([c]c2c1c([C])c([C][c])c(=O)o2)O[C]C(=N[C][C])[O-];293.0694:[c]1[c][c][c]c([c]1)[C]c2[c]c3[c][c]c([c]c3oc2=O)O[C][C][O-];294.0711:[c]1[c][c][c]c([c]1)[C][c]c(=O)oc2[c]c([c][c][c]2)O[C]C(=[N])[O-];297.1003:[c]1[c][c][c]c([c]1)[C][c]c(=O)oc2[c]c([c][c][c]2)O[C]C(=[N])[O-];305.1408:[c]1[c][c][c]c([c]1)[C][c]c([C])c2[c][c]c([c][c]2)O[C]C(=N[C][C])[O-];311.0785:[c]1[c]c([c]c2c1c([C])c([C][c])c(=O)o2)O[C]C(=N[C]([C])[C]=O)[O-];312.0839:[c]1[c]c([c]c2c1c([C])c([C][c])c(=O)o2)O[C]C(=N[C]([C])[C]=O)[O-];323.1546:[c]1[c][c][c]c([c]1)[C][c]c([C])c2[c][c]c([c]c2o)O[C]C(=N[C][C])[O-];329.0886:[c]1[c]c([c]c2c1c([C])c([C][c])c(=O)o2)O[C]C(=N[C]([C])C(=O)[O])[O-];349.1308:[c]1[c][c][c]c([c]1)[C]c2c([C])c3[c][c]c([c]c3oc2=O)O[C]C(=N[C][C])[O-];350.133:[c]1[c][c][c]c([c]1)[C]c2c([C])c3[c][c]c([c]c3oc2=O)O[C]C(=N[C][C])[O-];367.1422:[c]1[c][c][c]c([c]1)[C][c]c([C])c2[c][c]c([c]c2o)O[C]C(=N[C]([C])C(=O)[O])[O-];368.146:[c]1[c][c][c]c([c]1)[C][c]c([C])c2[c][c]c([c]c2o)O[C]C(=N[C]([C])C(=O)[O])[O-] 394.12961093991 CNP0168380 C22H20NO6- 175.0072:[C9H5O4-2H]+;176.0089:[C9H5O4-H]+;187.0277:[C11H8O3-H]+;193.054:[C14H11O-2H]+;195.0685:[C14H11O]+;197.0514:[C13H10O2-H]+;199.026:[C12H8O3-H]+;199.0628:[C13H10O2]+H+;205.0685:[C11H10NO3]+H+;211.0284:[C13H9O3-2H]+;211.1001:[C15H13O+H]+H+;219.0707:[C12H8O4+2H]+H+;225.0794:[C15H12O2]+H+;229.0739:[C13H11NO3]+;231.0702:[C13H10O4]+H+;231.091:[C17H13O-2H]+;237.0787:[C16H10O2+2H]+H+;239.0388:[C10H8NO6]+H+;239.0953:[C16H13O2+H]+H+;243.0909:[C15H12O3+2H]+H+;246.0374:[C12H8NO5]+;247.066:[C17H13O2-2H]+;249.0791:[C17H13O2]+;255.0882:[C16H12O3+2H]+H+;265.0738:[C17H13O3]+;267.0502:[C15H11NO4-2H]+;267.09:[C17H13O3+H]+H+;273.1015:[C15H13NO4+H]+H+;283.0831:[C16H12NO4]+H+;285.0648:[C15H11NO5]+;285.1019:[C16H13NO4+H]+H+;293.0694:[C18H12O4]+H+;294.0711:[C17H12NO4]+;297.1003:[C17H12NO4+2H]+H+;305.1408:[C20H19NO2]+;311.0785:[C17H13NO5]+;312.0839:[C17H13NO5]+H+;323.1546:[C20H19NO3+H]+H+;329.0886:[C17H15NO6]+;349.1308:[C21H18NO4]+H+;350.133:[C21H18NO4+H]+H+;367.1422:[C21H20NO5]+H+;368.146:[C21H20NO5+H]+H+ UHFFFAOYSA VIVZFPPUBJVMRN 690.147941339431 175.0072_60.8;176.0089_17.4;187.0277_18.2;193.054_19.5;195.0685_23.0;197.0514_17.4;199.026_17.8;199.0628_22.2;205.0685_20.4;211.0284_95.6;211.1001_18.7;219.0707_32.6;225.0794_26.1;229.0739_17.8;231.0702_60.8;231.091_22.2;237.0787_22.2;239.0388_21.3;239.0953_27.4;243.0909_23.9;246.0374_18.7;247.066_18.7;249.0791_65.2;255.0882_31.7;265.0738_34.7;267.0502_23.5;267.09_108.6;273.1015_38.7;283.0831_32.6;285.0648_20.4;285.1019_35.6;293.0694_91.2;294.0711_26.1;297.1003_19.5;305.1408_23.0;311.0785_91.2;312.0839_20.0;323.1546_52.1;329.0886_24.3;349.1308_247.6;350.133_52.1;367.1422_999.0;368.146_147.7 43 64 791 791_CNP0168380 0.8504784149628749 0.9817908860726082 InChI=1S/C22H21NO6/c1-14(22(27)23-11-5-8-20(24)25)28-16-9-10-17-18(15-6-3-2-4-7-15)13-21(26)29-19(17)12-16/h2-4,6-7,9-10,12-14H,5,8,11H2,1H3,(H,23,27)(H,24,25)/p-1 1324.0;1584.0;796.0;1068.0;1168.0;1224.0;1584.0;1532.0;1080.0;1584.0;1520.0;1061.0;1320.0;2037.0;1168.0;1937.0;1068.0;1056.0;1156.0;1268.0;1068.0;1508.0;348.0;1729.0;448.0;696.0;1529.0;1520.0;1572.0;653.0;653.0;1256.0;1365.0;1156.0;1584.0;1584.0;1056.0;1224.0;448.0;348.0;708.0;808.0 2 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394.12961093991 CNP0058266 C22H20NO6- 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677.5809588488264 169.0161_19.1;185.0106_19.5;187.0277_18.2;193.054_19.5;195.0685_23.0;197.0514_17.4;199.026_17.8;199.0628_22.2;205.0685_20.4;211.0284_95.6;211.1001_18.7;219.0707_32.6;225.0794_26.1;227.0234_17.8;229.0739_17.8;231.0702_60.8;231.091_22.2;237.0787_22.2;239.0953_27.4;247.066_18.7;249.0791_65.2;255.0882_31.7;265.0738_34.7;267.0502_23.5;267.09_108.6;273.1015_38.7;283.0831_32.6;285.0648_20.4;285.1019_35.6;293.0694_91.2;294.0711_26.1;295.1588_27.8;297.1003_19.5;305.1408_23.0;311.0785_91.2;312.0839_20.0;323.1546_52.1;329.0886_24.3;349.1308_247.6;350.133_52.1;367.1422_999.0;368.146_147.7 42 64 791 791_CNP0058266 0.8383684568639383 0.9699601333122856 InChI=1S/C19H22O9/c1-7-3-11(22)14(17-10(6-20)15(24)16(25)19(26)28-17)18-13(7)12(23)5-9(27-18)4-8(2)21/h3,5,10,15-17,19-20,22,24-26H,4,6H2,1-2H3 1256.0;796.0;1672.0;1784.0;1256.0;1584.0;1224.0;908.0;896.0;1684.0;1256.0;1268.0;348.0;1651.0;1056.0;1268.0;1156.0;1324.0;1044.0;1144.0;1156.0;1056.0;1256.0;808.0;1628.0;1268.0;808.0;1068.0;708.0;1044.0;1044.0;708.0;1651.0;808.0;708.0;1604.0;1068.0;1244.0;708.0;808.0;696.0;796.0 2 185.0106:c1([C])[c]c(c([C])c2c1c([c][c]o2)=O)[O];187.0277:c1([C])[c]c([c]c2c1c([c]c([C])o2)=O)[O];193.054:C([C])([C]c1[c]c([c]c([c][c][O])o1)=O)=O;197.0514:[C]1([C])[C]([C]([C]([O])O[C]1[c]c([c])[O])[O])[O];199.026:c1([C])[c]c(c([C])c2c1c([c]c([C])o2)=O)[O];199.0628:[C]1([C])[C]([C]([C]([O])O[C]1[c]c([c])[O])[O])[O];205.0685:[C]1([C][O])[C]([C]([C]([O])O[C]1[c][c][O])[O])[O];211.0284:c1([C])[c][c][c]c2c1c([c]c([C]C([C])=O)o2)=O;219.0707:[c]1[c]c([c]c2c1c([c]c([C]C([C])=O)o2)=O)[O];225.0794:[c]([C])[c]c([c][C]1[C]([C])[C]([C]([C]([O])O1)[O])[O])[O];227.0234:[c]1[c]c(c([C])c2c1c([c]c([C]C([C])=O)o2)=O)[O];229.0739:c1([C])[c][c]c([C])c2c1c([c]c([C]C([C])=O)o2)=O;231.0702:c1([C])[c]c([c]c2c1c([c]c([C]C([C])=O)o2)=O)[O];231.091:c1([C])[c]c(c([C])c2c1c([c]c([C][C][C])o2)=O)[O];237.0787:c1([C])[c]c(c([C]2[C][C]([C]([C]([O])O2)[O])[O])[c][c]1)[O];239.0388:c1([C])[c][c]c([C][O])c2c1c([c]c([C]C([C])=O)o2)=O;239.0953:c1([C])[c]c(c([C]2[C][C]([C]([C]([O])O2)[O])[O])[c][c]1)[O];243.0909:[c]([C])[c]c([c][C]1[C]([C][O])[C]([C]([C]([O])O1)[O])[O])[O];247.066:c1([C])[c]c(c([C]O[C][O])c2c1c([c]c([C])o2)=O)[O];249.0791:c1([C])[c]c(c([C]O[C][O])c2c1c([c]c([C])o2)=O)[O];255.0882:[c]1[c]c(c([C]2[C]([C][O])[C]([C]([C]([O])O2)[O])[O])[c][c]1)[O];265.0738:c1([C])[c]c(c([C]2[C][C]([C]([C]([O])O2)[O])[O])[c]c1c=O)[O];267.0502:[c]1[c]c(c([C]2[C]([C][O])[C]([C]([C]([O])O2)[O])[O])c([c]1)o)[O];267.09:c1([C])[c]c(c([C]2[C]([C][O])[C]([C]([C]([O])O2)[O])[O])[c][c]1)[O];271.118:c1([C])[c]c(c([C][C]([C][O])[C]([C]([C][O])[O])[O])c([c]1)o)[O];273.1015:c1([C])[c]c(c([C][C][C])c2c1c([c]c([C]C([C])=O)o2)=O)[O];283.0831:c1([C])[c]c(c([C]2[C]([C][O])[C]([C]([C]([O])O2)[O])[O])c([c]1)o)[O];285.0648:c1([C])[c]c(c([C]([C][C])[O])c2c1c([c]c([C]C([C])=O)o2)=O)[O];285.1019:c1([C])[c]c(c([C]2[C]([C][O])[C]([C]([C]([O])O2)[O])[O])c([c]1)o)[O];293.0694:c1([C])[c]c(c([C]O[C]([C]([C][O])[O])[O])c2c1c([c][c]o2)=O)[O];294.0711:c1([C])[c]c(c([C]O[C]([C]([C][O])[O])[O])c2c1c([c][c]o2)=O)[O];297.1003:c1([C])[c]c(c([C]2[C]([C][O])[C]([C]([C]([O])O2)[O])[O])[c]c1c=O)[O];305.1408:c1([C])[c]c(c([C][C]([C][O])[C][O])c2c1c([c]c([C][C][C])o2)=O)[O];311.0785:c1([C])[c]c(c([C]2[C]([C][O])[C]([C]([C]([O])O2)[O])[O])c(c1c=O)o)[O];312.0839:c1([C])[c]c(c([C]2[C]([C][O])[C]([C]([C]([O])O2)[O])[O])c(c1c=O)o)[O];323.1546:c1([C])[c]c(c([C][C]([C][O])[C]([C][O])[O])c([c]1)oc([C]C([C])=O)[c])[O];329.0886:c1([C])[c]c(c([C][C]([C])[C]([C][O])[O])c2c1c([c]c([C]C([C])=O)o2)=O)[O];333.0476:[c]1[c]c(c([C]O[C]([C]([C][O])[O])[O])c2c1c([c]c([C]C([C])=O)o2)=O)[O];349.1308:c1([C])[c]c(c([C][C]([C][O])[C]([C][O])[O])c2c1c([c]c([C]C([C])=O)o2)=O)[O];350.133:c1([C])[c]c(c([C][C]([C][O])[C]([C][O])[O])c2c1c([c]c([C]C([C])=O)o2)=O)[O];367.1422:c1([C])[c]c(c([C]2[C]([C][O])[C]([C]([C]([O])O2)[O])[O])c([c]1)oc([C]C([C])=O)[c])[O];368.146:c1([C])[c]c(c([C]2[C]([C][O])[C]([C]([C]([O])O2)[O])[O])c([c]1)oc([C]C([C])=O)[c])[O] 394.12638228399993 CNP0307928 C19H22O9 185.0106:[C11H7O3-2H]+;187.0277:[C11H8O3-H]+;193.054:[C10H7O4+H]+H+;197.0514:[C9H11O5-2H]+;199.026:[C12H9O3-2H]+;199.0628:[C9H11O5]+;205.0685:[C8H12O6]+H+;211.0284:[C13H9O3-2H]+;219.0707:[C12H8O4+2H]+H+;225.0794:[C11H14O5-H]+;227.0234:[C13H9O4-2H]+;229.0739:[C14H10O3+2H]+H+;231.0702:[C13H11O4]+;231.091:[C14H12O3+2H]+H+;237.0787:[C12H13O5]+;239.0388:[C14H9O4-2H]+;239.0953:[C12H13O5+H]+H+;243.0909:[C11H16O6-H]+;247.066:[C13H11O5]+;249.0791:[C13H11O5+H]+H+;255.0882:[C12H13O6+H]+H+;265.0738:[C13H13O6]+;267.0502:[C12H13O7-2H]+;267.09:[C13H16O6-H]+;271.118:[C13H16O6+2H]+H+;273.1015:[C16H14O4+2H]+H+;283.0831:[C13H16O7-H]+;285.0648:[C16H13O5]+;285.1019:[C13H16O7]+H+;293.0694:[C14H13O7]+;294.0711:[C14H13O7]+H+;297.1003:[C14H16O7]+H+;305.1408:[C17H18O5+2H]+H+;311.0785:[C14H16O8-H]+;312.0839:[C14H16O8]+;323.1546:[C17H20O6+2H]+H+;329.0886:[C18H17O6]+;333.0476:[C16H15O8-2H]+;349.1308:[C18H20O7]+H+;350.133:[C18H20O7+H]+H+;367.1422:[C18H22O8]+H+;368.146:[C18H22O8+H]+H+ UHFFFAOYSA BVLNYIFRLVWLFI 669.415989186794 185.0106_19.5;187.0277_18.2;193.054_19.5;197.0514_17.4;199.026_17.8;199.0628_22.2;205.0685_20.4;211.0284_95.6;219.0707_32.6;225.0794_26.1;227.0234_17.8;229.0739_17.8;231.0702_60.8;231.091_22.2;237.0787_22.2;239.0388_21.3;239.0953_27.4;243.0909_23.9;247.066_18.7;249.0791_65.2;255.0882_31.7;265.0738_34.7;267.0502_23.5;267.09_108.6;271.118_19.5;273.1015_38.7;283.0831_32.6;285.0648_20.4;285.1019_35.6;293.0694_91.2;294.0711_26.1;297.1003_19.5;305.1408_23.0;311.0785_91.2;312.0839_20.0;323.1546_52.1;329.0886_24.3;333.0476_30.0;349.1308_247.6;350.133_52.1;367.1422_999.0;368.146_147.7 42 64 791 791_CNP0307928 0.8487596294268887 0.9371152060956912 InChI=1S/C19H22O9/c1-8-12-10(21)5-6-11(22)27-9(2)14(23)16-15(28-16)13(12)18(3,26-4)17(24)19(8,25)7-20/h5-7,9,13-16,23,25H,1-4H3 1056.0;796.0;796.0;696.0;1144.0;1056.0;696.0;1044.0;1156.0;1144.0;796.0;696.0;1656.0;1056.0;796.0;1144.0;796.0;696.0;1144.0;1404.0;1144.0;1592.0;808.0;708.0;1616.0;696.0;1392.0;1492.0;1156.0;1168.0;808.0;708.0;448.0;796.0 2 193.054:C1([C])=C([C]=O)[C][C]([C])C(C1([C]=O)[O])=O;195.0685:C1([C])=[C][C]C([C])(C(C1([C]=O)[O])=O)O[C];197.0514:[C](=[C][C]=O)C(=O)O[C]([C])[C]([C]1[C]O1)[O];199.0628:[C](=[C][C]=O)C(=O)O[C]([C])[C]([C]1[C]O1)[O];211.1001:C1([C])=[C][C]([C]2[C]O2)C([C])(C([C]1[O])=O)O[C];219.0707:[C]=[C]C(C1=C([C])C([C]=O)(C([C]([C])[C]1)=O)[O])=O;225.0794:C1([C])=C([C]=O)[C]C([C])(C(C1([C]=O)[O])=O)O[C];229.0739:[C]1([C]C([C])(C([C]([C]=O)[O])=O)O[C])[C]([C][O])O1;231.0702:[C]=[C]C(C1=C([C])[C]([C]=O)C(C([C])([C]1)O[C])=O)=O;231.091:[C]1([C]C([C])(C([C]([C]=O)[O])=O)O[C])[C]([C][O])O1;237.0787:C1([C])=[C][C]([C]2[C]O2)C([C])(C(C1([C]=O)[O])=O)O[C];239.0953:C1([C])=[C][C]([C]2[C]O2)C([C])(C(C1([C]=O)[O])=O)O[C];243.0909:[C]([C])([C]([C]1[C]([C]C([C])([C]=O)O[C])O1)[O])O[C]=O;247.066:C1([C])=C([C]=O)[C]([C]2[C]O2)C([C])(C([C]1[C]=O)=O)O[C];249.0791:[C]=[C]C(C1=C([C])C([C]=O)(C(C([C])([C]1)O[C])=O)[O])=O;255.0882:[C]1=[C]C([C]=O)(C(C([C])([C]1[C]2[C]([C][O])O2)O[C])=O)[O];265.0738:C1([C])=C([C]=O)[C]([C]2[C]O2)C([C])(C(C1([C]=O)[O])=O)O[C];267.09:C1([C])=C([C]=O)[C]([C]2[C]O2)C([C])(C(C1([C]=O)[O])=O)O[C];271.118:[C](=[C][C]=O)C(=O)O[C]([C])[C]([C]1[C]([C][C]([C])O[C])O1)[O];273.1015:[C]([C])([C]([C]O[C][C]C([C])(C([C]([C]=O)[O])=O)O[C])[O])[O];283.0831:C1(=[C]C([C]=O)(C(C([C])([C]1[C]2[C]([C][O])O2)O[C])=O)[O])[C]=O;285.1019:C([C])(=C([C]=O)[C][C]1[C]([C]([C]([C])O[C]=O)[O])O1)[C]([C]=O)[O];293.0694:[C](=[C]C(C1=C([C])C([C]=O)(C(C([C])([C]1)O[C])=O)[O])=O)C(=O)[O];294.0711:[C](=[C]C(C1=C([C])C([C]=O)(C(C([C])([C]1)O[C])=O)[O])=O)C(=O)[O];295.1588:[C](=[C]C(C(=[C][C])[C]([C]1[C]([C]([C][C])[O])O1)[C]([C])O[C])=O)[C]=O;297.1003:C1([C])=C([C]=O)[C]([C]2[C]([C][O])O2)C([C])(C(C1([C]=O)[O])=O)O[C];311.0785:C([C])(=C([C]=O)[C][C]1[C]([C]([C]([C])O[C]=O)[O])O1)C([C]=O)([C]=O)[O];312.0839:C([C])(=C([C]=O)[C][C]1[C]([C]([C]([C])O[C]=O)[O])O1)C([C]=O)([C]=O)[O];323.1546:[C]=[C]C(C1=C([C])[C](C(C([C])([C]1[C]2[C]([C]([C][C])[O])O2)O[C])=O)[O])=O;333.0476:[C](=[C]C(C1=C([C])C([C]=O)(C([C]([C])[C]1[C]2[C]([C][O])O2)=O)[O])=O)C(=O)[O];349.1308:[C]=[C]C(C1=C([C])C([C]=O)(C(C([C])([C]1[C]2[C]([C]([C][C])[O])O2)O[C])=O)[O])=O;350.133:[C]=[C]C(C1=C([C])C([C]=O)(C(C([C])([C]1[C]2[C]([C]([C][C])[O])O2)O[C])=O)[O])=O;367.1422:[C]1=[C]C(C2=C([C])[C](C(C([C])([C]2[C]3[C]([C]([C]([C])OC1=O)[O])O3)O[C])=O)[O])=O;368.146:[C](=[C])C(=O)O[C]([C])[C]([C]1[C]([C]2[C]=C([C])C([C]=O)(C(C2([C])O[C])=O)[O])O1)[O] 394.12638228399993 CNP0351779 C19H22O9 193.054:[C10H8O4]+H+;195.0685:[C10H12O4-H]+;197.0514:[C9H10O5-H]+;199.0628:[C9H10O5]+H+;211.1001:[C11H13O4+H]+H+;219.0707:[C12H10O4]+H+;225.0794:[C11H12O5]+H+;229.0739:[C10H13O6]+;231.0702:[C13H12O4-H]+;231.091:[C10H13O6+H]+H+;237.0787:[C12H14O5-H]+;239.0953:[C12H14O5]+H+;243.0909:[C11H15O6]+;247.066:[C13H11O5]+;249.0791:[C13H14O5-H]+;255.0882:[C12H13O6+H]+H+;265.0738:[C13H14O6-H]+;267.09:[C13H14O6]+H+;271.118:[C13H17O6+H]+H+;273.1015:[C12H17O7]+;283.0831:[C13H13O7+H]+H+;285.1019:[C13H14O7+2H]+H+;293.0694:[C14H14O7-H]+;294.0711:[C14H14O7]+;295.1588:[C16H20O5+2H]+H+;297.1003:[C14H16O7]+H+;311.0785:[C14H14O8]+H+;312.0839:[C14H14O8+H]+H+;323.1546:[C17H21O6+H]+H+;333.0476:[C16H14O8-H]+;349.1308:[C18H22O7-H]+;350.133:[C18H22O7]+;367.1422:[C18H21O8+H]+H+;368.146:[C18H22O8+H]+H+ UHFFFAOYSA FUDHTBJIPBKNHA 646.748130284818 193.054_19.5;195.0685_23.0;197.0514_17.4;199.0628_22.2;211.1001_18.7;219.0707_32.6;225.0794_26.1;229.0739_17.8;231.0702_60.8;231.091_22.2;237.0787_22.2;239.0953_27.4;243.0909_23.9;247.066_18.7;249.0791_65.2;255.0882_31.7;265.0738_34.7;267.09_108.6;271.118_19.5;273.1015_38.7;283.0831_32.6;285.1019_35.6;293.0694_91.2;294.0711_26.1;295.1588_27.8;297.1003_19.5;311.0785_91.2;312.0839_20.0;323.1546_52.1;333.0476_30.0;349.1308_247.6;350.133_52.1;367.1422_999.0;368.146_147.7 34 64 791 791_CNP0351779 1.0 0.928571787615172 InChI=1S/C17H22N4O5S/c1-20-8-7-18-15(20)9-21-14(10-22)17(26-11-16(21)23)12-3-5-13(6-4-12)19-27(2,24)25/h3-8,14,17,19,22H,9-11H2,1-2H3 448.0;980.0;1180.0;1774.0;1113.0;1013.0;708.0;1213.0;610.0;1037.0;708.0;753.0;925.0;765.0;2650.0;1531.0;1170.0;1070.0;1013.0;1531.0;2091.0;753.0;853.0;753.0;1058.0;1324.0;696.0;577.0;610.0;908.0;808.0;808.0;1498.0;448.0;1387.0;970.0;1070.0;653.0;753.0;1325.0 2 169.0161:[c]1[c][c][c][c]c1[N]S([C])(=O)=O;185.0106:[c]1[c]c([c][c]c1[N][S](=O)=O)[C][O];187.0277:[c]1[c]c([c][c]c1[N][S](=O)=O)[C][O];193.054:[c][c]n[c][C]N1[C]([C][O])[C]O[C]C1=O;195.0685:[c]1[c]nc([C]N([C][C][O])C([C][O])=O)n1;197.0514:[c]1[c]c([c][c]c1[N]S([C])(=O)=O)[C][C];199.026:[c]1[c]c([c][c]c1[N]S([C])(=O)=O)[C][O];199.0628:[c]1[c]c([c][c]c1[N]S([C])(=O)=O)[C][C];205.0685:[c]1[c]c([c][c][c]1)[C]2[C]([C][O])[N]C([C]O2)=O;211.0284:[c]1[c]c([c][c]c1[N][S](=O)=O)[C][C][C][O];211.1001:[c]1[c]nc([C]N([C][C][O])C([C][O])=O)n1[C];219.0707:[c]1[c]c([c][c]c1[N])[C]2[C]([C][O])[N]C([C]O2)=O;227.0234:[c]1[c]c([c][c]c1[N][S](=O)=O)[C]O[C][C]=O;229.0739:[c]1[c]c([c][c]c1[N]S([C])(=O)=O)[C][C][C][O];231.0702:[c][c]n[c][C]N1[C]([C][O])[C](c([c])[c])O[C]C1=O;231.091:[c]1[c]c([c][c][c]1)[C]2[C]([C][O])N([C][c])C([C]O2)=O;239.0388:[c]1[c]c([c][c]c1[N]S([C])(=O)=O)[C][C]([C][O])[N];243.0909:[c]1[c]c([c][c]c1[N]S([C])(=O)=O)[C][C]([C][O])[N];255.0882:[c]1[c]c([c][c]c1[N]S([C])(=O)=O)[C][C]([C][O])[N][C];261.129:[c]1[c]c([c][c][c]1)[C]2[C]([C][O])N([C][c]n[C])C([C]O2)=O;265.0738:[c]1[c]c([c][c]c1[N]S([C])(=O)=O)[C][C]([C][O])[N][C][c];267.0502:[c]1[c]c([c][c]c1[N]S([C])(=O)=O)[C]2[C][N]C([C]O2)=O;267.09:[c]1[c]c([c][c][c]1)[C]2[C]N([C]c3n[c][c]n3[C])C([C]O2)=O;271.118:[c]1[c]c([c][c][c]1)[C]2[C]N([C]c3n[c][c]n3[C])C([C]O2)=O;273.1015:[c]1[c]c([c][c]c1[N]S([C])(=O)=O)[C]([C]([C][O])[N])O[C];277.1474:[c][c]c([c])[C]1[C]([C][O])N([C]c2n[c][c]n2[C])C([C]O1)=O;283.0831:[c]1[c]c([c][c]c1[N]S([C])(=O)=O)[C]2[C]N([C])C([C]O2)=O;285.0648:[c]1[c]c([c][c]c1[N][S](=O)=O)[C]2[C]([C][O])[N]C([C]O2)=O;285.1019:[c]1[c]c([c][c][c]1)[C]2[C]([C][O])N([C]c3n[c][c]n3)C([C]O2)=O;293.0694:[c]1[c]c([c][c]c1[N]S([C])(=O)=O)[C]2[C]([C])N([C])C([C]O2)=O;294.0711:[c]1[c]c([c][c]c1[N]S([C])(=O)=O)[C]2[C]([C])N([C])C([C]O2)=O;297.1003:[c]1[c]c([c][c]c1[N]S([C])(=O)=O)[C]2[C]([C])N([C])C([C]O2)=O;311.0785:[c]1[c]c([c][c]c1[N][S](=O)=O)[C]2[C]([C][O])N([C][c])C([C]O2)=O;312.0839:[c]1[c]c([c][c]c1[N]S([C])(=O)=O)[C]2[C]([C][O])N([C])C([C]O2)=O;323.1546:[c]1[c]c([c][c]c1[N]S([C])=O)[C][C]([C][O])[N][C]c2n[c][c]n2[C];349.1308:[c]1[c]c([c][c]c1[N]S([C])=O)[C]2[C]N([C]c3n[c][c]n3[C])C([C]O2)=O;350.133:[c]1[c]c([c][c]c1[N]S([C])=O)[C]2[C]N([C]c3n[c][c]n3[C])C([C]O2)=O;367.1422:[c]1[c]c([c][c]c1[N]S([C])(=O)=O)[C]([C]([C][O])[N][C]c2n[c][c]n2[C])O[C];368.146:[c]1[c]c([c][c]c1[N]S([C])(=O)=O)[C]([C]([C][O])[N][C]c2n[c][c]n2[C])O[C];369.1459:[c]1[c]c([c][c]c1[N]S([C])(=O)=O)[C]2[C]([C][O])N([C][c]n([C])[c])C([C]O2)=O 394.131090804 CNP0373388 C17H22N4O5S 169.0161:[C7H8NO2S-H]+;185.0106:[C7H6NO3S]+H+;187.0277:[C7H6NO3S+2H]+H+;193.054:[C9H11N2O3-2H]+;195.0685:[C8H10N3O3-H]+;197.0514:[C9H10NO2S]+H+;199.026:[C8H9NO3S]+;199.0628:[C9H10NO2S+2H]+H+;205.0685:[C11H11NO3]+;211.0284:[C9H10NO3S-H]+;211.1001:[C9H13N3O3]+;219.0707:[C11H12N2O3-H]+;227.0234:[C9H8NO4S]+H+;229.0739:[C10H13NO3S+H]+H+;231.0702:[C12H13N2O3-2H]+;231.091:[C13H13NO3]+;239.0388:[C10H13N2O3S-2H]+;243.0909:[C10H13N2O3S+H]+H+;255.0882:[C11H15N2O3S]+;261.129:[C14H16N2O3]+H+;265.0738:[C12H15N2O3S-2H]+;267.0502:[C11H12N2O4S-H]+;267.09:[C15H15N3O2-2H]+;271.118:[C15H15N3O2+H]+H+;273.1015:[C11H15N2O4S+H]+H+;277.1474:[C14H17N3O3+H]+H+;283.0831:[C12H14N2O4S]+H+;285.0648:[C11H12N2O5S]+H+;285.1019:[C15H15N3O3]+;293.0694:[C13H15N2O4S-2H]+;294.0711:[C13H15N2O4S-H]+;297.1003:[C13H15N2O4S+H]+H+;311.0785:[C13H14N2O5S]+H+;312.0839:[C13H17N2O5S-H]+;323.1546:[C15H20N4O2S+2H]+H+;349.1308:[C16H19N4O3S+H]+H+;350.133:[C16H19N4O3S+2H]+H+;367.1422:[C16H22N4O4S]+H+;368.146:[C16H22N4O4S+H]+H+;369.1459:[C16H21N3O5S+H]+H+ UHFFFAOYSA VNMJAHBJXXHVNM 640.8519076084864 169.0161_19.1;185.0106_19.5;187.0277_18.2;193.054_19.5;195.0685_23.0;197.0514_17.4;199.026_17.8;199.0628_22.2;205.0685_20.4;211.0284_95.6;211.1001_18.7;219.0707_32.6;227.0234_17.8;229.0739_17.8;231.0702_60.8;231.091_22.2;239.0388_21.3;243.0909_23.9;255.0882_31.7;261.129_42.1;265.0738_34.7;267.0502_23.5;267.09_108.6;271.118_19.5;273.1015_38.7;277.1474_20.4;283.0831_32.6;285.0648_20.4;285.1019_35.6;293.0694_91.2;294.0711_26.1;297.1003_19.5;311.0785_91.2;312.0839_20.0;323.1546_52.1;349.1308_247.6;350.133_52.1;367.1422_999.0;368.146_147.7;369.1459_28.2 40 64 791 791_CNP0373388 0.813741024767804 0.9223388391189984 InChI=1S/C22H21NO6/c1-13-16-8-9-18(28-12-19(24)23-11-20(25)26)14(2)21(16)29-22(27)17(13)10-15-6-4-3-5-7-15/h3-9H,10-12H2,1-2H3,(H,23,24)(H,25,26)/p-1 808.0;1409.0;1944.0;1324.0;1224.0;1068.0;1932.0;1573.0;1224.0;1332.0;961.0;1332.0;1320.0;2184.0;1224.0;1672.0;1056.0;808.0;708.0;1520.0;708.0;908.0;796.0;1529.0;708.0;1629.0;1673.0;1729.0;1529.0;1056.0;1584.0;1584.0;1156.0;1224.0;348.0;448.0;708.0;808.0 2 187.0277:[c]1[c]c2c([C])[c]c(=O)oc2c([C])c1[O];193.054:[c]1[c][c]c(c([C])c1O[C][C][O-])oc=O;195.0685:[c]1[c][c][c]c([c]1)[C]c(c([C])c([c])[c])c=O;197.0514:[c]1[c][c][c]c([c]1)[C]c2c([C])[c][c]oc2=O;199.0628:[c]1[c][c][c]c([c]1)[C]c2c([C])[c][c]oc2=O;205.0685:[c]1[c][c][c]c([C])c1O[C][C]=N[C]C(=O)[O];211.1001:[c]1[c][c][c]c([c]1)[C][c]c([C])c([c])c([c][C])o;219.0707:[c]1[c]c([c][C])c(c([C])c1O[C][C][O-])oc=O;225.0794:[c]1[c][c][c]c([c]1)[C]c2c([C])[c]c([c][C])oc2=O;229.0739:[c]1[c]c([c][C])[c]c([C])c1O[C]C(=N[C][C]=O)[O-];231.0702:[c]1[c]c2c([C])[c]c(=O)oc2c([C])c1O[C][C][O-];231.091:[c]1[c]c([c][C])[c]c([C])c1O[C][C]=N[C]C(=O)[O];237.0787:[c]1[c][c][c]c([c]1)[C][c]c(=O)oc2c([C])[c][c][c][c]2;239.0388:c([C])(c([c])O[C]C(=N[C]C(=O)[O])[O-])[c]oc=O;239.0953:[c]1[c][c][c]c([c]1)[C]c2c([C])c([c])c([c][C])oc2=O;243.0909:[c]1[c]c2c([C])c([C][c][c])c(=O)oc2c([C])c1O[C];246.0374:[c]1[c][c]c(c([C])c1O[C]C(=N[C][C]=O)[O-])oc=O;247.066:[c]1[c][c][c]c([c]1)[C]c2[c]c3[c][c][c]c([C])c3oc2=O;249.0791:[c]1[c][c][c]c([c]1)[C]c2[c]c3[c][c][c]c([C])c3oc2=O;255.0882:[c]1[c][c][c]c([c]1)[C][c]c(=O)oc2c([C])c([c][c][c]2)[O];265.0738:[c]1[c][c][c]c([c]1)[C]c2[c]c3[c][c]c(c([C])c3oc2=O)[O];267.09:[c]1[c][c][c]c([c]1)[C]c2[c]c3[c][c]c(c([C])c3oc2=O)[O];273.1015:[c]1[c]c2c([C])c([C])c(=O)oc2c([C])c1O[C]C(=N[C])[O-];283.0831:[c]1[c]c2c([C])c([C][c][c])c(=O)oc2c([C])c1O[C]C(=[N])[O-];285.0648:[c]1[c]c2c([C])[c]c(=O)oc2c([C])c1O[C]C(=N[C][C]=O)[O-];285.1019:[c]1[c]c2c([C])c([C][c][c])c(=O)oc2c([C])c1O[C]C(=[N])[O-];293.0694:[c]1[c][c][c]c([c]1)[C][c]c(=O)oc2c([C])c([c][c][c]2)O[C][C][O-];294.0711:[c]([c])[c][C]c1c([C])c2[c][c]c(c([C])c2oc1=O)O[C]C(=[N])[O-];297.1003:[c]([c])[c][C]c1c([C])c2[c][c]c(c([C])c2oc1=O)O[C]C(=[N])[O-];305.1408:[c]1[c][c][c]c([c]1)[C][c]c([C])c2[c][c]c(c([C])[c]2)O[C]C(=N[C])[O-];311.0785:[c]1[c]c2c([C])c([C][c])c(=O)oc2c([C])c1O[C]C(=N[C][C]=O)[O-];312.0839:[c]1[c]c2c([C])c([C][c])c(=O)oc2c([C])c1O[C]C(=N[C][C]=O)[O-];323.1546:[c]1[c][c][c]c([c]1)[C][c]c([C])c2[c][c]c(c([C])c2o)O[C]C(=N[C])[O-];329.0886:[c]1[c]c2c([C])c([C][c])c(=O)oc2c([C])c1O[C]C(=N[C]C(=O)[O])[O-];349.1308:[c]1[c][c][c]c([c]1)[C]c2c([C])c3[c][c]c(c([C])c3oc2=O)O[C]C(=N[C])[O-];350.133:[c]1[c][c][c]c([c]1)[C]c2c([C])c3[c][c]c(c([C])c3oc2=O)O[C]C(=N[C])[O-];367.1422:[c]1[c][c][c]c([c]1)[C][c]c([C])c2[c][c]c(c([C])c2o)O[C]C(=N[C]C(=O)[O])[O-];368.146:[c]1[c][c][c]c([c]1)[C][c]c([C])c2[c][c]c(c([C])c2o)O[C]C(=N[C]C(=O)[O])[O-] 394.12961093991 CNP0022145 C22H20NO6- 187.0277:[C11H8O3-H]+;193.054:[C10H7O4+H]+H+;195.0685:[C14H11O]+;197.0514:[C13H10O2-H]+;199.0628:[C13H10O2]+H+;205.0685:[C11H10NO3]+H+;211.1001:[C15H14O]+H+;219.0707:[C12H10O4]+H+;225.0794:[C15H13O2]+;229.0739:[C13H11NO3]+;231.0702:[C13H10O4]+H+;231.091:[C13H13NO3]+;237.0787:[C16H12O2]+H+;239.0388:[C10H9NO6]+;239.0953:[C16H14O2]+H+;243.0909:[C15H13O3+H]+H+;246.0374:[C12H8NO5]+;247.066:[C17H12O2-H]+;249.0791:[C17H12O2]+H+;255.0882:[C16H12O3+2H]+H+;265.0738:[C17H12O3]+H+;267.09:[C17H12O3+2H]+H+;273.1015:[C15H13NO4+H]+H+;283.0831:[C16H13NO4]+;285.0648:[C15H11NO5]+;285.1019:[C16H13NO4+H]+H+;293.0694:[C18H14O4-H]+;294.0711:[C17H14NO4-2H]+;297.1003:[C17H14NO4]+H+;305.1408:[C20H19NO2]+;311.0785:[C17H13NO5]+;312.0839:[C17H13NO5]+H+;323.1546:[C20H19NO3+H]+H+;329.0886:[C17H15NO6]+;349.1308:[C21H18NO4]+H+;350.133:[C21H18NO4+H]+H+;367.1422:[C21H20NO5]+H+;368.146:[C21H20NO5+H]+H+ UHFFFAOYSA KKIXHVSWXTWSII 636.5502510353774 187.0277_18.2;193.054_19.5;195.0685_23.0;197.0514_17.4;199.0628_22.2;205.0685_20.4;211.1001_18.7;219.0707_32.6;225.0794_26.1;229.0739_17.8;231.0702_60.8;231.091_22.2;237.0787_22.2;239.0388_21.3;239.0953_27.4;243.0909_23.9;246.0374_18.7;247.066_18.7;249.0791_65.2;255.0882_31.7;265.0738_34.7;267.09_108.6;273.1015_38.7;283.0831_32.6;285.0648_20.4;285.1019_35.6;293.0694_91.2;294.0711_26.1;297.1003_19.5;305.1408_23.0;311.0785_91.2;312.0839_20.0;323.1546_52.1;329.0886_24.3;349.1308_247.6;350.133_52.1;367.1422_999.0;368.146_147.7 38 64 791 791_CNP0022145 0.8138250028956611 0.9095786291413844 InChI=1S/C22H21NO6/c1-13-14(2)22(27)29-19-11-16(8-9-17(13)19)28-12-20(24)23-18(21(25)26)10-15-6-4-3-5-7-15/h3-9,11,18H,10,12H2,1-2H3,(H,23,24)(H,25,26)/p-1 1509.0;1409.0;796.0;1213.0;360.0;1161.0;1672.0;665.0;613.0;765.0;1584.0;1520.0;1156.0;1584.0;1156.0;1056.0;796.0;1572.0;708.0;1672.0;1144.0;1044.0;708.0;1056.0;808.0;708.0;1156.0;1224.0;348.0;448.0;708.0;808.0 2 175.0072:[c]1[c]c([c]c([c]1)oc=O)O[C][C][O-];176.0089:[c]1[c]c([c]c([c]1)oc=O)O[C][C][O-];187.0277:[c]1[c]c([c]c2c1[c]c([C])c(=O)o2)O[C];199.0628:[c]1[c]c([c][c]c1c([C])[c][C])O[C]C(=[N])[O-];205.0685:[c]1[c][c][c]c([c]1)[C][C](C(=O)[O])N=C([C])[O-];219.0707:[c]1[c]c([c]c2c1[c]c([C])c(=O)o2)O[C][C][O-];225.0794:[c]1[c][c][c]c([c]1)[C][C]N=C([C]Oc([c][c])[c])[O-];229.0739:[c]1[c]c([c]c2c1c([C])c([C])c(=O)o2)O[C][C]=[N];231.0702:[c]1[c]c([c]c2c1c([C])c([C])c(=O)o2)O[C][C][O-];231.091:[c]1[c]c([c]c2c1c([C])c([C])c(=O)o2)O[C][C]=[N];243.0909:[c]1[c][c][c]c([c]1)[C][C](C(=O)[O])N=[C][C]Oc([c])[c];246.0374:[c]1[c]c([c]c(c1[c][C])o)O[C]C(=N[C]C(=O)[O])[O-];249.0791:[c]1[c][c][c]c([c]1)[C][C]N=C([C]Oc2[c][c][c][c][c]2)[O-];255.0882:[c]1[c][c][c]c([c]1)[C][C]([C]=O)N=C([C]Oc([c][c])[c])[O-];265.0738:[c]1[c][c][c]c([c]1)[C][C]N=C([C]Oc2[c][c][c]c([c]2)o)[O-];267.09:[c]1[c][c][c]c([c]1)[C][C]N=C([C]Oc2[c][c][c]c([c]2)o)[O-];273.1015:[c]1[c]c([c]c2c1c([C])c([C])c(=O)o2)O[C]C(=N[C][C])[O-];283.0831:[c]1[c]c([c]c2c1c([C])c([C])c(=O)o2)O[C]C(=N[C][C][c])[O-];285.0648:[c]1[c]c([c]c2c1c([C])c([C])c(=O)o2)O[C]C(=N[C][C]=O)[O-];285.1019:[c]1[c]c([c]c2c1c([C])c([C])c(=O)o2)O[C]C(=N[C][C][c])[O-];293.0694:[c]1[c][c][c]c([c]1)[C][C]N=C([C]Oc2[c][c][c]c([c]2)oc=O)[O-];294.0711:[c]1[c][c][c]c([c]1)[C][C]N=C([C]Oc2[c][c][c]c([c]2)oc=O)[O-];297.1003:[c]1[c][c][c]c([c]1)[C][C](C(=O)[O])N=C([C]Oc2[c][c][c][c][c]2)[O-];305.1408:[c]1[c][c][c]c([c]1)[C][C]N=C([C]Oc2[c][c]c(c([C])[c][C])[c][c]2)[O-];311.0785:[c]1[c][c][c]c([c]1)[C][C](C(=O)[O])N=C([C]Oc2[c][c][c]c([c]2)o)[O-];312.0839:[c]1[c][c][c]c([c]1)[C][C](C(=O)[O])N=C([C]Oc2[c][c][c]c([c]2)o)[O-];323.1546:[c]1[c][c][c]c([c]1)[C][C]N=C([C]Oc2[c][c]c(c([C])[c][C])c([c]2)o)[O-];329.0886:[c]1[c]c([c]c2c1c([C])c([C])c(=O)o2)O[C]C(=N[C]([C][c])C(=O)[O])[O-];349.1308:[c]1[c][c][c]c([c]1)[C][C]N=C([C]Oc2[c][c]c3c([C])c([C])c(=O)oc3[c]2)[O-];350.133:[c]1[c][c][c]c([c]1)[C][C]N=C([C]Oc2[c][c]c3c([C])c([C])c(=O)oc3[c]2)[O-];367.1422:[c]1[c][c][c]c([c]1)[C][C](C(=O)[O])N=C([C]Oc2[c][c]c(c([C])[c][C])c([c]2)o)[O-];368.146:[c]1[c][c][c]c([c]1)[C][C](C(=O)[O])N=C([C]Oc2[c][c]c(c([C])[c][C])c([c]2)o)[O-] 394.12961093991 CNP0025572 C22H20NO6- 175.0072:[C9H5O4-2H]+;176.0089:[C9H5O4-H]+;187.0277:[C11H8O3-H]+;199.0628:[C12H11NO2-2H]+;205.0685:[C11H11NO3]+;219.0707:[C12H8O4+2H]+H+;225.0794:[C14H12NO2-H]+;229.0739:[C13H11NO3]+;231.0702:[C13H11O4]+;231.091:[C13H11NO3+H]+H+;243.0909:[C14H13NO3]+;246.0374:[C12H10NO5-2H]+;249.0791:[C16H12NO2-H]+;255.0882:[C15H12NO3]+H+;265.0738:[C16H12NO3-H]+;267.09:[C16H12NO3]+H+;273.1015:[C15H13NO4+H]+H+;283.0831:[C16H13NO4]+;285.0648:[C15H11NO5]+;285.1019:[C16H13NO4+H]+H+;293.0694:[C17H12NO4-H]+;294.0711:[C17H12NO4]+;297.1003:[C17H14NO4]+H+;305.1408:[C20H19NO2]+;311.0785:[C17H14NO5-H]+;312.0839:[C17H14NO5]+;323.1546:[C20H19NO3+H]+H+;329.0886:[C17H15NO6]+;349.1308:[C21H18NO4]+H+;350.133:[C21H18NO4+H]+H+;367.1422:[C21H20NO5]+H+;368.146:[C21H20NO5+H]+H+ UHFFFAOYSA DRRKROHDVNVZLV 627.7438183882683 175.0072_60.8;176.0089_17.4;187.0277_18.2;199.0628_22.2;205.0685_20.4;219.0707_32.6;225.0794_26.1;229.0739_17.8;231.0702_60.8;231.091_22.2;243.0909_23.9;246.0374_18.7;249.0791_65.2;255.0882_31.7;265.0738_34.7;267.09_108.6;273.1015_38.7;283.0831_32.6;285.0648_20.4;285.1019_35.6;293.0694_91.2;294.0711_26.1;297.1003_19.5;305.1408_23.0;311.0785_91.2;312.0839_20.0;323.1546_52.1;329.0886_24.3;349.1308_247.6;350.133_52.1;367.1422_999.0;368.146_147.7 32 64 791 791_CNP0025572 0.8140120193164592 0.9067306054992512 InChI=1S/C19H22O9/c1-7(21)3-9-4-10(22)14-8(2)15(11(23)5-12(14)27-9)19-18(26)17(25)16(24)13(6-20)28-19/h4-5,13,16-20,23-26H,3,6H2,1-2H3 1772.0;1672.0;1256.0;796.0;1224.0;1772.0;1256.0;1572.0;1224.0;908.0;896.0;1684.0;1256.0;1451.0;348.0;1224.0;1056.0;1268.0;1156.0;1324.0;1044.0;1144.0;1156.0;1056.0;1256.0;808.0;1628.0;1584.0;808.0;1056.0;708.0;1056.0;1056.0;708.0;808.0;708.0;1256.0;1056.0;1156.0;696.0;796.0 2 175.0072:[C]([C]c1[c]c([c]c([c][c][O])o1)=O)=O;176.0089:[C]([C]c1[c]c([c]c([c][c][O])o1)=O)=O;185.0106:c1([C])c2c([c][c]oc2[c]c(c1[C])[O])=O;187.0277:c1([C])c2c([c]c([C])oc2[c]c([c]1)[O])=O;193.054:C([C])([C]c1[c]c([c]c([c][c][O])o1)=O)=O;197.0514:[c]([C])c([c][O])[C]1[C]([C]([C]([C]O1)[O])[O])[O];199.026:c1([C])c2c([c]c([C])oc2[c]c(c1[C])[O])=O;199.0628:[c]([C])c([c][O])[C]1[C]([C]([C]([C]O1)[O])[O])[O];205.0685:[C]1([C][O])[C]([C]([C]([C]([c][c][O])O1)[O])[O])[O];211.0284:C([C])([C]c1[c]c(c2c([C])[c][c][c]c2o1)=O)=O;219.0707:[C]([C]c1[c]c(c2c([C])[c]c([c]c2o1)[O])=O)=O;225.0794:[c]([C])c(c([c])[O])[C]1[C]([C]([C]([C]([C])O1)[O])[O])[O];227.0234:[C]([C]c1[c]c(c2c([C])c(c([c]c2o1)[O])[C])=O)=O;229.0739:[C]([C])[C]c1[c]c(c2c([C])c(c([c]c2o1)[O])[C])=O;231.0702:C([C])([C]c1[c]c(c2c([C])[c]c([c]c2o1)[O])=O)=O;231.091:[c]([C])c([c][O])[C]1[C]([C]([C]([C]([C][O])O1)[O])[O])[O];237.0787:c1([C])[c][c][c]c(c1[C]2[C]([C]([C]([C]O2)[O])[O])[O])[O];239.0388:C([C])([C]c1[c]c(c2c([C])c([c][c]c2o1)[C][O])=O)=O;239.0953:c1([C])[c][c][c]c(c1[C]2[C]([C]([C]([C]O2)[O])[O])[O])[O];243.0909:[c]([C])c(c([c])[O])[C]1[C]([C]([C]([C]([C][O])O1)[O])[O])[O];247.066:c1([C])c2c([c][c]oc2[c]c(c1[C]O[C][C][O])[O])=O;249.0791:c1([C])c2c([c][c]oc2[c]c(c1[C]O[C][C][O])[O])=O;255.0882:c1([c][c][c][c]c1[C]2[C]([C]([C]([C]([C][O])O2)[O])[O])[O])[O];265.0738:c1([C])c(c=O)[c][c]c(c1[C]2[C]([C]([C]([C]O2)[O])[O])[O])[O];267.0502:c1([c]c([c][c]c1[C]2[C]([C]([C]([C]([C][O])O2)[O])[O])[O])o)[O];267.09:c1([C])[c][c][c]c(c1[C]2[C]([C]([C]([C]([C][O])O2)[O])[O])[O])[O];271.118:c1([C])[c]c([c]c(c1[C][C]([C]([C]([C][C][O])[O])[O])[O])[O])o;273.1015:[c]([C])c(c([c][c]o)[O])[C]1[C]([C]([C]([C]([C][O])O1)[O])[O])[O];283.0831:c1([C])[c]c([c]c(c1[C]2[C]([C]([C]([C]([C][O])O2)[O])[O])[O])[O])o;285.0648:C([C])([C]c1[c]c(c2c([C])c(c([c]c2o1)[O])[C]O[C][C])=O)=O;285.1019:c1([C])[c]c([c]c(c1[C]2[C]([C]([C]([C]([C][O])O2)[O])[O])[O])[O])o;293.0694:c1([C])c2c([c][c]oc2[c]c(c1[C]([C]([C]([C][O])[O])[O])[O])[O])=O;294.0711:c1([C])c2c([c][c]oc2[c]c(c1[C]([C]([C]([C][O])[O])[O])[O])[O])=O;297.1003:c1([C])c(c=O)[c][c]c(c1[C]2[C]([C]([C]([C]([C][O])O2)[O])[O])[O])[O];311.0785:c1([C])c(c=O)c([c]c(c1[C]2[C]([C]([C]([C]([C][O])O2)[O])[O])[O])[O])o;312.0839:c1([C])c(c=O)c([c]c(c1[C]2[C]([C]([C]([C]([C][O])O2)[O])[O])[O])[O])o;333.0476:[C]([C]c1[c]c(c2c([C])c(c([c]c2o1)[O])[C]([C]([C]([C][O])[O])[O])[O])=O)=O;349.1308:C([C])([C]c([c])oc1[c]c(c(c([C])[c]1)[C]2[C]([C]([C]([C]([C])O2)[O])[O])[O])[O])=O;350.133:C([C])([C]c([c])oc1[c]c(c(c([C])[c]1)[C]2[C]([C]([C]([C]([C])O2)[O])[O])[O])[O])=O;367.1422:C([C])([C]c([c])oc1[c]c(c(c([C])[c]1)[C]2[C]([C]([C]([C]([C][O])O2)[O])[O])[O])[O])=O;368.146:C([C])([C]c([c])oc1[c]c(c(c([C])[c]1)[C]2[C]([C]([C]([C]([C][O])O2)[O])[O])[O])[O])=O 394.12638228399993 CNP0427864 C19H22O9 175.0072:[C9H5O4-2H]+;176.0089:[C9H5O4-H]+;185.0106:[C11H7O3-2H]+;187.0277:[C11H8O3-H]+;193.054:[C10H8O4]+H+;197.0514:[C9H11O5-2H]+;199.026:[C12H9O3-2H]+;199.0628:[C9H11O5]+;205.0685:[C8H12O6]+H+;211.0284:[C13H9O3-2H]+;219.0707:[C12H8O4+2H]+H+;225.0794:[C11H14O5-H]+;227.0234:[C13H9O4-2H]+;229.0739:[C14H12O3]+H+;231.0702:[C13H11O4]+;231.091:[C10H15O6]+;237.0787:[C12H13O5]+;239.0388:[C14H9O4-2H]+;239.0953:[C12H13O5+H]+H+;243.0909:[C11H16O6-H]+;247.066:[C13H11O5]+;249.0791:[C13H11O5+H]+H+;255.0882:[C12H13O6+H]+H+;265.0738:[C13H12O6]+H+;267.0502:[C12H13O7-2H]+;267.09:[C13H16O6-H]+;271.118:[C13H16O6+2H]+H+;273.1015:[C12H16O7]+H+;283.0831:[C13H16O7-H]+;285.0648:[C16H13O5]+;285.1019:[C13H16O7]+H+;293.0694:[C14H13O7]+;294.0711:[C14H13O7]+H+;297.1003:[C14H16O7]+H+;311.0785:[C14H16O8-H]+;312.0839:[C14H16O8]+;333.0476:[C16H15O8-2H]+;349.1308:[C18H20O7]+H+;350.133:[C18H20O7+H]+H+;367.1422:[C18H22O8]+H+;368.146:[C18H22O8+H]+H+ UHFFFAOYSA CECUXOBYJYIEIX 625.7782607347639 175.0072_60.8;176.0089_17.4;185.0106_19.5;187.0277_18.2;193.054_19.5;197.0514_17.4;199.026_17.8;199.0628_22.2;205.0685_20.4;211.0284_95.6;219.0707_32.6;225.0794_26.1;227.0234_17.8;229.0739_17.8;231.0702_60.8;231.091_22.2;237.0787_22.2;239.0388_21.3;239.0953_27.4;243.0909_23.9;247.066_18.7;249.0791_65.2;255.0882_31.7;265.0738_34.7;267.0502_23.5;267.09_108.6;271.118_19.5;273.1015_38.7;283.0831_32.6;285.0648_20.4;285.1019_35.6;293.0694_91.2;294.0711_26.1;297.1003_19.5;311.0785_91.2;312.0839_20.0;333.0476_30.0;349.1308_247.6;350.133_52.1;367.1422_999.0;368.146_147.7 41 64 791 791_CNP0427864 0.8186236990050793 0.9066231750309542 InChI=1S/C22H21NO6/c1-3-14-11-19(25)29-17-10-13(2)9-16(20(14)17)28-12-18(24)23-21(22(26)27)15-7-5-4-6-8-15/h4-11,21H,3,12H2,1-2H3,(H,23,24)(H,26,27)/p-1 796.0;1409.0;2037.0;1784.0;1268.0;1684.0;1161.0;1672.0;973.0;961.0;1013.0;665.0;2032.0;1156.0;1584.0;1156.0;2132.0;1056.0;796.0;1156.0;1932.0;1672.0;1144.0;1044.0;708.0;1056.0;808.0;708.0;1256.0;1224.0;348.0;448.0;708.0;808.0 2 187.0277:c1([C])[c]c(c2[c][c]c(=O)oc2[c]1)O[C];193.054:c1([C])[c]c([c]c([c]1)oc=O)O[C][C][O-];195.0685:[C]([C])c1[c]c(=O)o[c]c1[c]O[C][C][O-];199.026:[c]1[c][c][c]c([c]1)[C]([C]=O)N=C([C]O[c])[O-];199.0628:[C]([C])c([c]c=O)c1c([c]c([C])[c][c]1)O[C];205.0685:[c]1[c][c][c]c([c]1)[C](C(=O)[O])N=[C][C]O[c];219.0707:c1([C])[c]c(c2[c][c]c(=O)oc2[c]1)O[C][C][O-];225.0794:[c]1[c][c][c]c([c]1)[C]N=C([C]O[c][c]c([C])[c])[O-];229.0739:[C]([C])c1[c]c(=O)oc2[c]c([C])[c]c(c12)O[C][C];231.0702:c1([C])[c]c(c2c([C])[c]c(=O)oc2[c]1)O[C][C][O-];231.091:[C]([C])c([c])c1c([c]c([C])[c]c1o)O[C]C(=[N])[O-];243.0909:[C]([C])c1[c]c(=O)oc2[c]c([C])[c]c(c12)O[C][C]=[N];246.0374:c1([C])[c]c([c]c([c]1)o)O[C]C(=N[C]([c])C(=O)[O])[O-];249.0791:[c]1[c][c][c]c([c]1)[C]N=C([C]Oc2[c]c([C])[c][c][c]2)[O-];255.0882:[c]1[c][c][c]c([c]1)[C]([C]=O)N=C([C]O[c][c]c([C])[c])[O-];265.0738:[c]1[c][c][c]c([c]1)[C]N=C([C]Oc2[c]c([C])[c]c([c]2)o)[O-];267.0502:[c]1[c][c][c]c([c]1)[C](C(=O)[O])N=C([C]Oc([c])[c][c][c])[O-];267.09:[c]1[c][c][c]c([c]1)[C]N=C([C]Oc2[c]c([C])[c]c([c]2)o)[O-];273.1015:[C]([C])c1[c]c(=O)oc2[c]c([C])[c]c(c12)O[C]C(=N[C])[O-];283.0831:[c]1[c][c][c]c([c]1)[C](C(=O)[O])N=C([C]Oc2[c][c][c][c][c]2)[O-];285.0648:[c]1[c][c][c]c([c]1)[C](C(=O)[O])N=C([C]Oc([c])[c]c([c])o)[O-];285.1019:[C]([C])c1[c]c(=O)oc2[c]c([C])[c]c(c12)O[C]C(=N[C][c])[O-];293.0694:[c]1[c][c][c]c([c]1)[C]N=C([C]Oc2[c]c([C])[c]c([c]2)oc=O)[O-];294.0711:[c]1[c][c][c]c([c]1)[C]N=C([C]Oc2[c]c([C])[c]c([c]2)oc=O)[O-];297.1003:[c]1[c][c][c]c([c]1)[C](C(=O)[O])N=C([C]Oc2[c]c([C])[c][c][c]2)[O-];305.1408:[C]([C])c([c])c1c([c]c([C])[c][c]1)O[C]C(=N[C]c2[c][c][c][c][c]2)[O-];311.0785:[c]1[c][c][c]c([c]1)[C](C(=O)[O])N=C([C]Oc2[c]c([C])[c]c([c]2)o)[O-];312.0839:[c]1[c][c][c]c([c]1)[C](C(=O)[O])N=C([C]Oc2[c]c([C])[c]c([c]2)o)[O-];323.1546:[C]([C])c([c])c1c([c]c([C])[c]c1o)O[C]C(=N[C]c2[c][c][c][c][c]2)[O-];329.0886:[C]([C])c1[c]c(=O)oc2[c]c([C])[c]c(c12)O[C]C(=N[C]([c])C(=O)[O])[O-];349.1308:[C]([C])c1[c]c(=O)oc2[c]c([C])[c]c(c12)O[C]C(=N[C]c3[c][c][c][c][c]3)[O-];350.133:[C]([C])c1[c]c(=O)oc2[c]c([C])[c]c(c12)O[C]C(=N[C]c3[c][c][c][c][c]3)[O-];367.1422:[C]([C])c([c])c1c([c]c([C])[c]c1o)O[C]C(=N[C](c2[c][c][c][c][c]2)C(=O)[O])[O-];368.146:[C]([C])c([c])c1c([c]c([C])[c]c1o)O[C]C(=N[C](c2[c][c][c][c][c]2)C(=O)[O])[O-] 394.12961093991 CNP0053344 C22H20NO6- 187.0277:[C11H8O3-H]+;193.054:[C10H7O4+H]+H+;195.0685:[C10H8O4+2H]+H+;199.026:[C11H7NO3-2H]+;199.0628:[C13H13O2-2H]+;205.0685:[C11H9NO3+H]+H+;219.0707:[C12H8O4+2H]+H+;225.0794:[C14H12NO2-H]+;229.0739:[C14H13O3]+;231.0702:[C13H10O4]+H+;231.091:[C13H13NO3]+;243.0909:[C14H13NO3]+;246.0374:[C12H9NO5-H]+;249.0791:[C16H12NO2-H]+;255.0882:[C15H12NO3]+H+;265.0738:[C16H12NO3-H]+;267.0502:[C15H11NO4-2H]+;267.09:[C16H12NO3]+H+;273.1015:[C15H13NO4+H]+H+;283.0831:[C16H11NO4+H]+H+;285.0648:[C15H11NO5]+;285.1019:[C16H13NO4+H]+H+;293.0694:[C17H12NO4-H]+;294.0711:[C17H12NO4]+;297.1003:[C17H14NO4]+H+;305.1408:[C20H18NO2]+H+;311.0785:[C17H14NO5-H]+;312.0839:[C17H14NO5]+;323.1546:[C20H18NO3+2H]+H+;329.0886:[C17H15NO6]+;349.1308:[C21H18NO4]+H+;350.133:[C21H18NO4+H]+H+;367.1422:[C21H20NO5]+H+;368.146:[C21H20NO5+H]+H+ UHFFFAOYSA HLZDGQVMTFNNGF 625.7041178182317 187.0277_18.2;193.054_19.5;195.0685_23.0;199.026_17.8;199.0628_22.2;205.0685_20.4;219.0707_32.6;225.0794_26.1;229.0739_17.8;231.0702_60.8;231.091_22.2;243.0909_23.9;246.0374_18.7;249.0791_65.2;255.0882_31.7;265.0738_34.7;267.0502_23.5;267.09_108.6;273.1015_38.7;283.0831_32.6;285.0648_20.4;285.1019_35.6;293.0694_91.2;294.0711_26.1;297.1003_19.5;305.1408_23.0;311.0785_91.2;312.0839_20.0;323.1546_52.1;329.0886_24.3;349.1308_247.6;350.133_52.1;367.1422_999.0;368.146_147.7 34 64 791 791_CNP0053344 0.8070074818765254 0.9024330453087652 InChI=1S/C22H21NO6/c1-2-6-15-11-20(25)29-18-12-16(9-10-17(15)18)28-13-19(24)23-21(22(26)27)14-7-4-3-5-8-14/h3-5,7-12,21H,2,6,13H2,1H3,(H,23,24)(H,26,27)/p-1 1509.0;1409.0;796.0;1773.0;1772.0;1784.0;1268.0;1684.0;1161.0;973.0;961.0;1013.0;1056.0;1256.0;665.0;1932.0;1256.0;1068.0;2132.0;1068.0;796.0;708.0;1932.0;1268.0;1308.0;1308.0;1520.0;1056.0;1056.0;1156.0;1256.0;1224.0;348.0;448.0;708.0;808.0 2 175.0072:[c]1[c]c([c]c([c]1)oc=O)O[C][C][O-];176.0089:[c]1[c]c([c]c([c]1)oc=O)O[C][C][O-];187.0277:[c]1[c]c([c]c2c1c([C])[c]c(=O)o2)O[C];193.054:[c]1[c]c([c]c([c]1)oc([c])=O)O[C][C][O-];197.0514:[c]1[c][c][c]c([c]1)[C]N=C([C]Oc([c])[c])[O-];199.026:[c]1[c][c][c]c([c]1)[C]([C]=O)N=C([C]O[c])[O-];199.0628:[C]([C])[C]c([c]c=O)c1[c][c]c([c][c]1)O[C];205.0685:[c]1[c][c][c]c([c]1)[C](C(=O)[O])N=[C][C]O[c];219.0707:[c]1[c]c([c]c2c1c([C])[c]c(=O)o2)O[C][C][O-];229.0739:[C]([C])[C]c1[c]c(=O)oc2[c]c([c][c]c12)O[C][C];231.0702:[C]([C])c1[c]c(=O)oc2[c]c([c][c]c12)O[C][C][O-];231.091:[C]([C])[C]c([c])c1[c][c]c([c]c1o)O[C]C(=[N])[O-];237.0787:[c]1[c][c][c]c([c]1)[C]N=C([C]Oc2[c][c][c][c][c]2)[O-];239.0953:[c]1[c][c][c]c([c]1)[C]N=C([C]Oc2[c][c][c][c][c]2)[O-];243.0909:[C]([C])[C]c1[c]c(=O)oc2[c]c([c][c]c12)O[C][C]=[N];246.0374:[c]1[c]c([c]c([c]1)o)O[C]C(=N[C]([c][c])C(=O)[O])[O-];255.0882:[c]1[c][c][c]c([c]1)[C]N=C([C]Oc2[c][c][c]c([c]2)o)[O-];265.0738:[c]1[c][c][c]c([c]1)[C]([C]=O)N=C([C]Oc2[c][c][c][c][c]2)[O-];267.0502:[c]([c])c([c][c])[C](C(=O)[O])N=C([C]Oc1[c][c][c][c][c]1)[O-];267.09:[c]1[c][c][c]c([c]1)[C](C(=O)[O])N=[C][C]Oc2[c][c][c][c][c]2;273.1015:[C]([C])[C]c1[c]c(=O)oc2[c]c([c][c]c12)O[C]C(=N[C])[O-];283.0831:[c]1[c][c][c]c([c]1)[C](C(=O)[O])N=C([C]Oc2[c][c][c][c][c]2)[O-];285.0648:[c]([c])c([c][c])[C](C(=O)[O])N=C([C]Oc1[c][c][c]c([c]1)o)[O-];285.1019:[c]1[c][c][c]c([c]1)[C](C(=O)[O])N=[C][C]Oc2[c][c][c]c([c]2)o;293.0694:[c]1[c][c][c]c([c]1)[C]N=C([C]Oc2[c][c][c]c([c]2)oc([c])=O)[O-];294.0711:[c]1[c][c][c]c([c]1)[C]N=C([C]Oc2[c][c][c]c([c]2)oc([c])=O)[O-];297.1003:[c]1[c][c][c]c([c]1)[C](C(=O)[O])N=C([C]Oc2[c][c]c([c])[c][c]2)[O-];305.1408:[C]([C])[C]c([c])c1[c][c]c([c][c]1)O[C]C(=N[C]c2[c][c][c][c][c]2)[O-];311.0785:[c]1[c][c][c]c([c]1)[C](C(=O)[O])N=[C][C]Oc2[c][c][c]c([c]2)oc=O;312.0839:[c]1[c][c][c]c([c]1)[C](C(=O)[O])N=[C][C]Oc2[c][c][c]c([c]2)oc=O;323.1546:[C]([C])[C]c([c])c1[c][c]c([c]c1o)O[C]C(=N[C]c2[c][c][c][c][c]2)[O-];329.0886:[C]([C])[C]c1[c]c(=O)oc2[c]c([c][c]c12)O[C]C(=N[C]([c])C(=O)[O])[O-];349.1308:[C]([C])[C]c1[c]c(=O)oc2[c]c([c][c]c12)O[C]C(=N[C]c3[c][c][c][c][c]3)[O-];350.133:[C]([C])[C]c1[c]c(=O)oc2[c]c([c][c]c12)O[C]C(=N[C]c3[c][c][c][c][c]3)[O-];367.1422:[C]([C])[C]c([c])c1[c][c]c([c]c1o)O[C]C(=N[C](c2[c][c][c][c][c]2)C(=O)[O])[O-];368.146:[C]([C])[C]c([c])c1[c][c]c([c]c1o)O[C]C(=N[C](c2[c][c][c][c][c]2)C(=O)[O])[O-] 394.12961093991 CNP0027546 C22H20NO6- 175.0072:[C9H5O4-2H]+;176.0089:[C9H5O4-H]+;187.0277:[C11H8O3-H]+;193.054:[C10H6O4+2H]+H+;197.0514:[C12H9NO2-2H]+;199.026:[C11H7NO3-2H]+;199.0628:[C13H13O2-2H]+;205.0685:[C11H9NO3+H]+H+;219.0707:[C12H8O4+2H]+H+;229.0739:[C14H13O3]+;231.0702:[C13H10O4]+H+;231.091:[C13H13NO3]+;237.0787:[C15H10NO2]+H+;239.0953:[C15H10NO2+2H]+H+;243.0909:[C14H13NO3]+;246.0374:[C12H8NO5]+;255.0882:[C15H10NO3+2H]+H+;265.0738:[C16H10NO3]+H+;267.0502:[C15H11NO4-2H]+;267.09:[C16H12NO3]+H+;273.1015:[C15H13NO4+H]+H+;283.0831:[C16H12NO4]+H+;285.0648:[C15H11NO5]+;285.1019:[C16H12NO4+2H]+H+;293.0694:[C17H11NO4]+;294.0711:[C17H11NO4]+H+;297.1003:[C17H12NO4+2H]+H+;305.1408:[C20H18NO2]+H+;311.0785:[C17H12NO5]+H+;312.0839:[C17H12NO5+H]+H+;323.1546:[C20H18NO3+2H]+H+;329.0886:[C17H15NO6]+;349.1308:[C21H18NO4]+H+;350.133:[C21H18NO4+H]+H+;367.1422:[C21H20NO5]+H+;368.146:[C21H20NO5+H]+H+ UHFFFAOYSA OWIDENJXOUJICE 622.8123084165177 175.0072_60.8;176.0089_17.4;187.0277_18.2;193.054_19.5;197.0514_17.4;199.026_17.8;199.0628_22.2;205.0685_20.4;219.0707_32.6;229.0739_17.8;231.0702_60.8;231.091_22.2;237.0787_22.2;239.0953_27.4;243.0909_23.9;246.0374_18.7;255.0882_31.7;265.0738_34.7;267.0502_23.5;267.09_108.6;273.1015_38.7;283.0831_32.6;285.0648_20.4;285.1019_35.6;293.0694_91.2;294.0711_26.1;297.1003_19.5;305.1408_23.0;311.0785_91.2;312.0839_20.0;323.1546_52.1;329.0886_24.3;349.1308_247.6;350.133_52.1;367.1422_999.0;368.146_147.7 36 64 791 791_CNP0027546 0.8067450487590249 0.897855321802434 InChI=1S/C22H21NO6/c1-12-13(2)22(27)29-20-14(3)17(10-9-16(12)20)28-11-18(24)23-19(21(25)26)15-7-5-4-6-8-15/h4-10,19H,11H2,1-3H3,(H,23,24)(H,25,26)/p-1 808.0;1409.0;1772.0;1784.0;1268.0;1277.0;1573.0;1672.0;973.0;961.0;1013.0;665.0;2032.0;1156.0;1584.0;1156.0;1056.0;796.0;1156.0;2032.0;1672.0;1144.0;1044.0;708.0;1056.0;808.0;708.0;1156.0;1224.0;348.0;448.0;708.0;808.0 2 187.0277:[c]1[c]c2[c]c([C])c(=O)oc2c([C])c1[O];193.054:[c]1[c][c]c(c([C])c1O[C][C][O-])oc=O;197.0514:[c]1[c][c][c]c([c]1)[C]N=C([C]O[c][c][c])[O-];199.026:[c]1[c][c][c]c([c]1)[C]([C]=O)N=C([C]O[c])[O-];199.0628:[c]1[c]c(c([C])c([C])c=O)[c]c([C])c1O[C];205.0685:[c]1[c]c([c][C])c(c([C])c1O[C]C(=[N])[O-])o;219.0707:[c]1[c][c]c(c([C])c1O[C][C][O-])oc([c][C])=O;225.0794:[c]1[c][c][c]c([c]1)[C]N=C([C]Oc([c][c])[c][C])[O-];229.0739:[c]1[c]c2c([C])c([C])c(=O)oc2c([C])c1O[C][C];231.0702:[c]1[c]c2[c]c([C])c(=O)oc2c([C])c1O[C][C][O-];231.091:[c]1[c]c(c([C])[c][C])c(c([C])c1O[C]C(=[N])[O-])o;243.0909:[c]1[c]c2c([C])c([C])c(=O)oc2c([C])c1O[C][C]=[N];246.0374:[c]1[c][c]c(c([C])c1O[C]C(=N[C]([c])C(=O)[O])[O-])o;249.0791:[c]1[c][c][c]c([c]1)[C]N=C([C]Oc2[c][c][c][c]c2[C])[O-];255.0882:[c]1[c][c][c]c([c]1)[C]([C]=O)N=C([C]Oc([c][c])[c][C])[O-];265.0738:[c]1[c][c][c]c([c]1)[C]N=C([C]Oc2[c][c][c]c(c2[C])o)[O-];267.09:[c]1[c][c][c]c([c]1)[C]N=C([C]Oc2[c][c][c]c(c2[C])o)[O-];273.1015:[c]1[c]c2c([C])c([C])c(=O)oc2c([C])c1O[C]C(=N[C])[O-];283.0831:[c]1[c][c][c]c([c]1)[C](C(=O)[O])N=C([C]Oc2[c][c][c][c][c]2)[O-];285.0648:[c]([c])c([c])[C](C(=O)[O])N=C([C]Oc1[c][c][c]c(c1[C])o)[O-];285.1019:[c]1[c]c2c([C])c([C])c(=O)oc2c([C])c1O[C]C(=N[C][c])[O-];293.0694:[c]1[c][c][c]c([c]1)[C]N=C([C]Oc2[c][c][c]c(c2[C])oc=O)[O-];294.0711:[c]1[c][c][c]c([c]1)[C]N=C([C]Oc2[c][c][c]c(c2[C])oc=O)[O-];297.1003:[c]1[c][c][c]c([c]1)[C](C(=O)[O])N=C([C]Oc2[c][c][c][c]c2[C])[O-];305.1408:[c]1[c][c][c]c([c]1)[C]N=C([C]Oc2[c][c]c(c([C])[c][C])[c]c2[C])[O-];311.0785:[c]1[c][c][c]c([c]1)[C](C(=O)[O])N=C([C]Oc2[c][c][c]c(c2[C])o)[O-];312.0839:[c]1[c][c][c]c([c]1)[C](C(=O)[O])N=C([C]Oc2[c][c][c]c(c2[C])o)[O-];323.1546:[c]1[c][c][c]c([c]1)[C]N=C([C]Oc2[c][c]c(c([C])[c][C])c(c2[C])o)[O-];329.0886:[c]1[c]c2c([C])c([C])c(=O)oc2c([C])c1O[C]C(=N[C]([c])C(=O)[O])[O-];349.1308:[c]1[c][c][c]c([c]1)[C]N=C([C]Oc2[c][c]c3c([C])c([C])c(=O)oc3c2[C])[O-];350.133:[c]1[c][c][c]c([c]1)[C]N=C([C]Oc2[c][c]c3c([C])c([C])c(=O)oc3c2[C])[O-];367.1422:[c]1[c][c][c]c([c]1)[C](C(=O)[O])N=C([C]Oc2[c][c]c(c([C])[c][C])c(c2[C])o)[O-];368.146:[c]1[c][c][c]c([c]1)[C](C(=O)[O])N=C([C]Oc2[c][c]c(c([C])[c][C])c(c2[C])o)[O-] 394.12961093991 CNP0025143 C22H20NO6- 187.0277:[C11H8O3-H]+;193.054:[C10H7O4+H]+H+;197.0514:[C12H9NO2-2H]+;199.026:[C11H7NO3-2H]+;199.0628:[C13H13O2-2H]+;205.0685:[C11H10NO3]+H+;219.0707:[C12H10O4]+H+;225.0794:[C14H12NO2-H]+;229.0739:[C14H13O3]+;231.0702:[C13H10O4]+H+;231.091:[C13H13NO3]+;243.0909:[C14H13NO3]+;246.0374:[C12H9NO5-H]+;249.0791:[C16H12NO2-H]+;255.0882:[C15H12NO3]+H+;265.0738:[C16H12NO3-H]+;267.09:[C16H12NO3]+H+;273.1015:[C15H13NO4+H]+H+;283.0831:[C16H11NO4+H]+H+;285.0648:[C15H12NO5-H]+;285.1019:[C16H13NO4+H]+H+;293.0694:[C17H12NO4-H]+;294.0711:[C17H12NO4]+;297.1003:[C17H14NO4]+H+;305.1408:[C20H19NO2]+;311.0785:[C17H14NO5-H]+;312.0839:[C17H14NO5]+;323.1546:[C20H19NO3+H]+H+;329.0886:[C17H15NO6]+;349.1308:[C21H18NO4]+H+;350.133:[C21H18NO4+H]+H+;367.1422:[C21H20NO5]+H+;368.146:[C21H20NO5+H]+H+ UHFFFAOYSA YWJHJPLLTWZKRL 619.6530019626022 187.0277_18.2;193.054_19.5;197.0514_17.4;199.026_17.8;199.0628_22.2;205.0685_20.4;219.0707_32.6;225.0794_26.1;229.0739_17.8;231.0702_60.8;231.091_22.2;243.0909_23.9;246.0374_18.7;249.0791_65.2;255.0882_31.7;265.0738_34.7;267.09_108.6;273.1015_38.7;283.0831_32.6;285.0648_20.4;285.1019_35.6;293.0694_91.2;294.0711_26.1;297.1003_19.5;305.1408_23.0;311.0785_91.2;312.0839_20.0;323.1546_52.1;329.0886_24.3;349.1308_247.6;350.133_52.1;367.1422_999.0;368.146_147.7 33 64 791 791_CNP0025143 0.8063972101666661 0.8977586255925886 InChI=1S/C22H21NO6/c1-13-16-9-8-15(28-2)11-19(16)29-22(27)17(13)12-20(24)23-18(21(25)26)10-14-6-4-3-5-7-14/h3-9,11,18H,10,12H2,1-2H3,(H,23,24)(H,25,26)/p-1 908.0;796.0;1520.0;973.0;1213.0;348.0;865.0;1161.0;1156.0;665.0;613.0;765.0;796.0;1672.0;1068.0;1672.0;1572.0;2132.0;708.0;1572.0;708.0;1672.0;1684.0;1584.0;1572.0;1056.0;1324.0;1224.0;1156.0;1224.0;348.0;448.0;708.0;808.0 2 169.0161:[c]1[c][c][c]c2c1c([C])c([C])c(=O)o2;187.0277:[c]1[c]c([c]c2c1[c]c([C])c(=O)o2)O[C];197.0514:[c]1[c][c][c]c([c]1)[C][C]([C]=O)N=C([C][c])[O-];199.026:[c]1[c][c][c]c2c1c([C])c([C][C][O-])c(=O)o2;199.0628:[c]1[c]c([c][c]c1c([C])[c][C]C(=[N])[O-])O[C];205.0685:[c]1[c][c][c]c([c]1)[C][C](C(=O)[O])N=C([C])[O-];211.0284:[c]1[c][c][c]c2c1c([C])c([C]C(=[N])[O-])c(=O)o2;219.0707:[c]1[c]c([c]c2c1[c]c([C][C][O-])c(=O)o2)O[C];225.0794:[c]1[c][c][c]c([c]1)[C][C]([C]=O)N=C([C][c][c][C])[O-];229.0739:[c]1[c]c([c]c2c1c([C])c([C][C]=[N])c(=O)o2)O[C];231.0702:[c]1[c]c([c]c2c1c([C])c([C][C][O-])c(=O)o2)O[C];231.091:[c]1[c]c([c]c2c1c([C])c([C][C]=[N])c(=O)o2)O[C];243.0909:[c]1[c][c][c]c([c]1)[C][C](C(=O)[O])N=C([C][c][c][C])[O-];246.0374:c1([C])c([c])c([c])oc(c1[C]C(=N[C]C(=O)[O])[O-])=O;255.0882:[c]1[c][c][c]c([c]1)[C][C]([C]=O)N=C([C]c([c][C])c=O)[O-];265.0738:[c]1[c][c][c]c([c]1)[C][C]N=C([C]c2c([C])[c][c]oc2=O)[O-];267.09:[c]1[c][c][c]c([c]1)[C][C]N=C([C]c2c([C])[c][c]oc2=O)[O-];271.118:[c]1[c][c][c]c([c]1)[C][C](C(=O)[O])N=C([C][c]c([C])[c][c])[O-];273.1015:[c]1[c][c][c]c([c]1)[C][C](C(=O)[O])N=C([C]c([c][C])c=O)[O-];283.0831:[c]1[c]c([c]c2c1c([C])c([C]C(=N[C][C][c])[O-])c(=O)o2)O[C];285.0648:[c]1[c][c][c]c2c1c([C])c([C]C(=N[C]([C])C(=O)[O])[O-])c(=O)o2;285.1019:[c]1[c]c([c]c2c1c([C])c([C]C(=N[C][C][c])[O-])c(=O)o2)O[C];293.0694:[c]1[c][c][c]c([c]1)[C][C]([C]=O)N=C([C]c2c([C])[c][c]oc2=O)[O-];294.0711:[c]1[c][c][c]c([c]1)[C][C]([C]=O)N=C([C]c2c([C])[c][c]oc2=O)[O-];297.1003:[c]1[c]c([c]c2c1c([C])c([C]C(=N[C][C][c][c])[O-])c(=O)o2)O[C];305.1408:[c]1[c][c][c]c([c]1)[C][C]N=C([C][c]c([C])c2[c][c]c([c][c]2)O[C])[O-];311.0785:[c]1[c][c][c]c([c]1)[C][C](C(=O)[O])N=C([C]c2c([C])[c][c]oc2=O)[O-];312.0839:[c]1[c][c][c]c([c]1)[C][C](C(=O)[O])N=C([C]c2c([C])[c][c]oc2=O)[O-];323.1546:[c]1[c][c][c]c([c]1)[C][C]N=C([C][c]c([C])c2[c][c]c([c]c2o)O[C])[O-];329.0886:[c]1[c]c([c]c2c1c([C])c([C]C(=N[C]([C][c])C(=O)[O])[O-])c(=O)o2)O[C];349.1308:[c]1[c][c][c]c([c]1)[C][C]N=C([C]c2c([C])c3[c][c]c([c]c3oc2=O)O[C])[O-];350.133:[c]1[c][c][c]c([c]1)[C][C]N=C([C]c2c([C])c3[c][c]c([c]c3oc2=O)O[C])[O-];367.1422:[c]1[c][c][c]c([c]1)[C][C](C(=O)[O])N=C([C][c]c([C])c2[c][c]c([c]c2o)O[C])[O-];368.146:[c]1[c][c][c]c([c]1)[C][C](C(=O)[O])N=C([C][c]c([C])c2[c][c]c([c]c2o)O[C])[O-] 394.12961093991 CNP0046550 C22H20NO6- 169.0161:[C11H7O2-2H]+;187.0277:[C11H8O3-H]+;197.0514:[C12H9NO2-2H]+;199.026:[C12H7O3]+;199.0628:[C12H11NO2-2H]+;205.0685:[C11H11NO3]+;211.0284:[C12H7NO3-2H]+;219.0707:[C12H8O4+2H]+H+;225.0794:[C14H12NO2-H]+;229.0739:[C13H11NO3]+;231.0702:[C13H11O4]+;231.091:[C13H11NO3+H]+H+;243.0909:[C14H14NO3-H]+;246.0374:[C12H9NO5-H]+;255.0882:[C15H12NO3]+H+;265.0738:[C16H12NO3-H]+;267.09:[C16H12NO3]+H+;271.118:[C16H14NO3+2H]+H+;273.1015:[C15H14NO4]+H+;283.0831:[C16H13NO4]+;285.0648:[C15H11NO5]+;285.1019:[C16H13NO4+H]+H+;293.0694:[C17H12NO4-H]+;294.0711:[C17H12NO4]+;297.1003:[C17H14NO4]+H+;305.1408:[C20H19NO2]+;311.0785:[C17H14NO5-H]+;312.0839:[C17H14NO5]+;323.1546:[C20H19NO3+H]+H+;329.0886:[C17H15NO6]+;349.1308:[C21H18NO4]+H+;350.133:[C21H18NO4+H]+H+;367.1422:[C21H20NO5]+H+;368.146:[C21H20NO5+H]+H+ UHFFFAOYSA PORWTOZSKGAELS 619.586267272442 169.0161_19.1;187.0277_18.2;197.0514_17.4;199.026_17.8;199.0628_22.2;205.0685_20.4;211.0284_95.6;219.0707_32.6;225.0794_26.1;229.0739_17.8;231.0702_60.8;231.091_22.2;243.0909_23.9;246.0374_18.7;255.0882_31.7;265.0738_34.7;267.09_108.6;271.118_19.5;273.1015_38.7;283.0831_32.6;285.0648_20.4;285.1019_35.6;293.0694_91.2;294.0711_26.1;297.1003_19.5;305.1408_23.0;311.0785_91.2;312.0839_20.0;323.1546_52.1;329.0886_24.3;349.1308_247.6;350.133_52.1;367.1422_999.0;368.146_147.7 34 64 791 791_CNP0046550 0.8059182010060604 0.8900136857172659 InChI=1S/C19H22O9/c1-3-5-12-18(25)17(24)14-9(6-4-7-10(14)20)15(22)19(18,26)16(23)11(28-12)8-13(21)27-2/h4,6-7,11-12,16,20,23,25-26H,3,5,8H2,1-2H3 1920.0;2120.0;1756.0;1920.0;1639.0;1932.0;2032.0;2020.0;1244.0;1144.0;1920.0;2032.0;2032.0;1932.0;1044.0;2132.0;1044.0;1932.0;2032.0;1044.0;1404.0;1056.0;1156.0;1156.0;1616.0;1156.0;1156.0;1572.0;1920.0;796.0;1156.0;1244.0;1056.0;696.0;796.0;1572.0;1572.0;1572.0;1772.0;708.0;1056.0;1156.0;696.0;796.0 2 169.0161:[c]1[c]C(C([C][O])([C](C1=O)[O])[O])=O;175.0072:[c]([c][c])c1[c]C([C]([C](C1=O)[O])[O])=O;176.0089:[c]([c])c(c(c([c])[C]=O)C([C][O])=O)[O];193.0155:c1([c])c(c([c])[O])C([C]([C](C1=O)[O])[O])=O;193.054:[c]1[c][c]c(c2c1[C][C]([C](C2=O)[O])[O])[O];195.0685:[C]([C])[C][C]C1(C([c][c]C([C]1[O])=O)=O)[O];197.0514:[c]([c])C([C]([C]([C][C]C(=O)O[C])[O])[O])=O;199.026:c1([c]C(C([C][O])([C](C1=O)[O])[O])=O)[c][O];199.0628:[C]([C])[C][C]1[C](C([C]=O)([C]([C]O1)[O])[O])[O];205.0685:[C]1([C]C(=O)O[C])[C]([C]([C]([C]O1)[O])[O])[O];211.0284:c1([c])c([c][O])C([C](C(C1=O)([C][O])[O])[O])=O;211.1001:[C]([C])[C][C]([C](C([c]c([c][c][c])[O])=O)[O])[O];219.0707:[C]([C])[C][C]C1(C([c]c([c][c])C([C]1[O])=O)=O)[O];225.0794:[C]([C])[C][C]C1(C([c][c]C(C1([C][O])[O])=O)=O)[O];229.0739:[C]([C])[C][C]1C([C]=O)(C([C]=O)([C]([C]O1)[O])[O])[O];231.0702:[C]([C])[C][C]C1(C([c]c([c][c][c])C([C]1[O])=O)=O)[O];231.091:[C]([C])[C]1[C]([C]([C]([C]([C]C(=O)O[C])O1)[O])[O])[O];237.0787:[C]([C])[C][C]C1(C(c(c([c])C([C]1[O])=O)[c][O])=O)[O];239.0953:[C]([C])[C][C]C1(C([c]c([c])C(C1([C][O])[O])=O)=O)[O];243.0909:[C]([C])[C][C]1C([C]=O)(C([C]=O)([C]([C]([C])O1)[O])[O])[O];246.0374:[C]([C]C(=O)O[C])([C](C([C]=O)([C]([C]=O)[O])[O])[O])[O];247.066:[C]([C])[C]C1(C(c2c([c][c][c]c2[O])C([C]1[O])=O)=O)[O];249.0791:[C]([C])[C]C1(C(c2c([c][c][c]c2[O])C([C]1[O])=O)=O)[O];255.0882:[C]([C])[C][C]1[C](C([C]=O)([C][C]([C]C(=O)O[C])O1)[O])[O];261.129:[C]([C])[C][C][C](C([C]=O)([C]([C][C]C(=O)O[C])[O])[O])[O];265.0738:[C]([C])[C](C1(C(c2c([c][c][c]c2[O])C([C]1[O])=O)=O)[O])[O];267.0502:[c]1[c][c]c(c2c1C(C([C]([C][O])[O])([C](C2=O)[O])[O])=O)[O];267.09:[C]([C])[C][C]1C2(C([c]c([c])C(C2([C]([C]O1)[O])[O])=O)=O)[O];271.118:[C]([C])[C][C]O[C]([C]C(=O)O[C])[C]([C](C([c][c])=O)[O])[O];273.1015:[C]([C])[C][C]1[C](C([C]=O)([C]([C]([C]C(=O)O[C])O1)[O])[O])[O];283.0831:[C]([C])[C][C]1C([C]=O)(C([C]=O)([C][C]([C]C(=O)O[C])O1)[O])[O];285.0648:[C]([C])[C]1C([C]=O)(C([C]=O)([C]([C]([C]C(=O)O[C])O1)[O])[O])[O];285.1019:[C]([C])[C][C]1C([C]=O)(C([C]=O)([C][C]([C]C(=O)O[C])O1)[O])[O];293.0694:[c]1[c][c]c(c2c1C(C3([C]([C]O[C]([C])C3(C2=O)[O])[O])[O])=O)[O];294.0711:[c]1[c][c]c(c2c1C(C3([C]([C]O[C]([C])C3(C2=O)[O])[O])[O])=O)[O];297.1003:[C]([C])[C][C]1C2(C(c([c]C(C2([C]([C]([C])O1)[O])[O])=O)[c][O])=O)[O];311.0785:[C]([C])[C]1C2(C([c][c]C(C2([C]([C]([C]C(=O)O[C])O1)[O])[O])=O)=O)[O];312.0839:[C]([C])[C]1C2(C([c][c]C(C2([C]([C]([C]C(=O)O[C])O1)[O])[O])=O)=O)[O];329.0886:[C]1([C]C(=O)O[C])[C](C2(C([c]c([c][O])C(C2([C]([C])O1)[O])=O)=O)[O])[O];333.0476:[c]1[c][c]c(c2c1C(C3([C]([C]([C][C]=O)O[C]([C])C3(C2=O)[O])[O])[O])=O)[O];349.1308:[C]([C])[C][C]1C(C(c2[c][c][c][c][c]2)=O)([C]([C]([C]([C]C(=O)O[C])O1)[O])[O])[O];350.133:[C]([C])[C][C]1C(C(c2[c][c][c][c][c]2)=O)([C]([C]([C]([C]C(=O)O[C])O1)[O])[O])[O];367.1422:[C]([C])[C][C]1C(C(c2[c][c][c][c]c2[O])=O)([C]([C]([C]([C]C(=O)O[C])O1)[O])[O])[O];368.146:[C]([C])[C][C]1C(C(c2[c][c][c][c]c2[O])=O)([C]([C]([C]([C]C(=O)O[C])O1)[O])[O])[O] 394.12638228399993 CNP0304347 C19H22O9 169.0161:[C7H4O5]+H+;175.0072:[C9H5O4-2H]+;176.0089:[C9H5O4-H]+;193.0155:[C9H5O5]+;193.054:[C10H6O4+2H]+H+;195.0685:[C10H10O4]+H+;197.0514:[C9H10O5-H]+;199.026:[C8H5O6+H]+H+;199.0628:[C9H13O5-2H]+;205.0685:[C8H11O6+H]+H+;211.0284:[C9H6O6]+H+;211.1001:[C11H13O4+H]+H+;219.0707:[C12H12O4-H]+;225.0794:[C11H12O5]+H+;229.0739:[C10H13O6]+;231.0702:[C13H13O4-2H]+;231.091:[C10H15O6]+;237.0787:[C12H12O5]+H+;239.0953:[C12H13O5+H]+H+;243.0909:[C11H15O6]+;246.0374:[C9H10O8]+;247.066:[C13H11O5]+;249.0791:[C13H11O5+H]+H+;255.0882:[C12H16O6-H]+;261.129:[C12H18O6+2H]+H+;265.0738:[C13H11O6+H]+H+;267.0502:[C12H9O7+H]+H+;267.09:[C13H14O6]+H+;271.118:[C13H18O6]+H+;273.1015:[C12H18O7-H]+;283.0831:[C13H16O7-H]+;285.0648:[C12H15O8-2H]+;285.1019:[C13H16O7]+H+;293.0694:[C14H12O7]+H+;294.0711:[C14H12O7+H]+H+;297.1003:[C14H16O7]+H+;311.0785:[C14H15O8]+;312.0839:[C14H15O8]+H+;329.0886:[C14H14O9+2H]+H+;333.0476:[C16H13O8]+;349.1308:[C18H20O7]+H+;350.133:[C18H20O7+H]+H+;367.1422:[C18H22O8]+H+;368.146:[C18H22O8+H]+H+ UHFFFAOYSA DURBYUMOUFZILU 614.2411129616904 169.0161_19.1;175.0072_60.8;176.0089_17.4;193.0155_56.5;193.054_19.5;195.0685_23.0;197.0514_17.4;199.026_17.8;199.0628_22.2;205.0685_20.4;211.0284_95.6;211.1001_18.7;219.0707_32.6;225.0794_26.1;229.0739_17.8;231.0702_60.8;231.091_22.2;237.0787_22.2;239.0953_27.4;243.0909_23.9;246.0374_18.7;247.066_18.7;249.0791_65.2;255.0882_31.7;261.129_42.1;265.0738_34.7;267.0502_23.5;267.09_108.6;271.118_19.5;273.1015_38.7;283.0831_32.6;285.0648_20.4;285.1019_35.6;293.0694_91.2;294.0711_26.1;297.1003_19.5;311.0785_91.2;312.0839_20.0;329.0886_24.3;333.0476_30.0;349.1308_247.6;350.133_52.1;367.1422_999.0;368.146_147.7 44 64 791 791_CNP0304347 0.8154689094229706 0.8891686565460304 InChI=1S/C19H22O9/c1-7-3-10(22)14(19-16(26)15(25)17(28-19)12(24)6-20)18-13(7)11(23)5-9(27-18)4-8(2)21/h3,5,12,15-17,19-20,22,24-26H,4,6H2,1-2H3 1256.0;796.0;1672.0;1784.0;1256.0;1584.0;1224.0;908.0;896.0;1156.0;1256.0;1451.0;348.0;1651.0;1056.0;1268.0;1156.0;1324.0;1056.0;1156.0;1156.0;1056.0;1256.0;808.0;1628.0;1932.0;808.0;1068.0;708.0;1168.0;1068.0;708.0;808.0;708.0;1772.0;1056.0;1156.0;696.0;796.0 2 185.0106:c1([C])[c]c(c(c2c1c([c][c]o2)=O)[C])[O];187.0277:c1([C])[c]c([c]c2c1c([c]c([C])o2)=O)[O];193.054:C([C])([C]c1[c]c([c]c([c][c][O])o1)=O)=O;197.0514:c([c])([c][C]1[C]([C]([C]([C]([C])[O])O1)[O])[O])[O];199.026:c1([C])[c]c(c(c2c1c([c]c([C])o2)=O)[C])[O];199.0628:c([c])([c][C]1[C]([C]([C]([C]([C])[O])O1)[O])[O])[O];205.0685:[C]([C][O])([C]1[C]([C]([C]([c][c][O])O1)[O])[O])[O];211.0284:c1([C])[c][c][c]c2c1c([c]c([C]C([C])=O)o2)=O;219.0707:[c]1[c]c([c]c2c1c([c]c([C]C([C])=O)o2)=O)[O];225.0794:c1([C])[c]c(c(c([c]1)o)[C]2[C]([C]([C]O2)[O])[O])[O];227.0234:[c]1[c]c(c(c2c1c([c]c([C]C([C])=O)o2)=O)[C])[O];229.0739:c1([C])[c]c(c(c2c1c([c]c([C][C][C])o2)=O)[C])[O];231.0702:c1([C])[c]c([c]c2c1c([c]c([C]C([C])=O)o2)=O)[O];231.091:c1([C])[c]c(c(c2c1c([c]c([C][C][C])o2)=O)[C])[O];237.0787:c1([C])[c]c(c([c][c]1)[C]2[C]([C]([C]([C][O])O2)[O])[O])[O];239.0388:c1([C])[c][c]c(c2c1c([c]c([C]C([C])=O)o2)=O)[C][O];239.0953:c1([C])[c]c(c([c][c]1)[C]2[C]([C]([C]([C][O])O2)[O])[O])[O];243.0909:[c]([C])[c]c([c][C]1[C]([C]([C]([C]([C][O])[O])O1)[O])[O])[O];247.066:c1([C])[c]c(c(c2c1c([c]c([C])o2)=O)[C]([C][O])[O])[O];249.0791:c1([C])[c]c(c(c2c1c([c]c([C])o2)=O)[C]([C][O])[O])[O];255.0882:[c]1[c]c(c([c][c]1)[C]2[C]([C]([C]([C]([C][O])[O])O2)[O])[O])[O];265.0738:c1([C])[c]c(c([c]c1c=O)[C]2[C]([C]([C]([C][O])O2)[O])[O])[O];267.0502:[c]1[c]c(c(c([c]1)o)[C]2[C]([C]([C]([C]([C][O])[O])O2)[O])[O])[O];267.09:c1([C])[c]c(c([c][c]1)[C]2[C]([C]([C]([C]([C][O])[O])O2)[O])[O])[O];271.118:c1([C])[c]c(c(c([c]1)o)[C][C]([C]([C][C]([C][O])[O])[O])[O])[O];273.1015:[c]([C])[c]c(c([c]o)[C]([C][O])O[C]([C]([C][O])[O])[C][O])[O];283.0831:c1([C])[c]c(c(c([c]1)o)[C]2[C]([C]([C]([C]([C][O])[O])O2)[O])[O])[O];285.0648:c1([C])[c][c]c(c2c1c([c]c([C]C([C])=O)o2)=O)[C][C]([C][O])[O];285.1019:c1([C])[c]c(c(c([c]1)o)[C]2[C]([C]([C]([C]([C][O])[O])O2)[O])[O])[O];293.0694:c1([C])[c]c(c(c(c1c=O)o)[C]2[C]([C]([C]([C]([C])[O])O2)[O])[O])[O];294.0711:c1([C])[c]c(c(c(c1c=O)o)[C]2[C]([C]([C]([C]([C])[O])O2)[O])[O])[O];297.1003:c1([C])[c]c(c([c]c1c=O)[C]2[C]([C]([C]([C]([C][O])[O])O2)[O])[O])[O];311.0785:c1([C])[c]c(c(c(c1c=O)o)[C]2[C]([C]([C]([C]([C][O])[O])O2)[O])[O])[O];312.0839:c1([C])[c]c(c(c(c1c=O)o)[C]2[C]([C]([C]([C]([C][O])[O])O2)[O])[O])[O];333.0476:C([C])([C]c1[c]c([c]c(c(c([c])[O])[C]2[C]([C]([C]([C][O])O2)[O])[O])o1)=O)=O;349.1308:c1([C])[c]c(c(c([c]1)oc([C]C([C])=O)[c])[C]2[C]([C]([C]([C]([C])[O])O2)[O])[O])[O];350.133:c1([C])[c]c(c(c([c]1)oc([C]C([C])=O)[c])[C]2[C]([C]([C]([C]([C])[O])O2)[O])[O])[O];367.1422:c1([C])[c]c(c(c([c]1)oc([C]C([C])=O)[c])[C]2[C]([C]([C]([C]([C][O])[O])O2)[O])[O])[O];368.146:c1([C])[c]c(c(c([c]1)oc([C]C([C])=O)[c])[C]2[C]([C]([C]([C]([C][O])[O])O2)[O])[O])[O] 394.12638228399993 CNP0142894 C19H22O9 185.0106:[C11H7O3-2H]+;187.0277:[C11H8O3-H]+;193.054:[C10H7O4+H]+H+;197.0514:[C9H11O5-2H]+;199.026:[C12H9O3-2H]+;199.0628:[C9H11O5]+;205.0685:[C8H12O6]+H+;211.0284:[C13H9O3-2H]+;219.0707:[C12H8O4+2H]+H+;225.0794:[C11H11O5+H]+H+;227.0234:[C13H9O4-2H]+;229.0739:[C14H12O3]+H+;231.0702:[C13H11O4]+;231.091:[C14H12O3+2H]+H+;237.0787:[C12H13O5]+;239.0388:[C14H9O4-2H]+;239.0953:[C12H13O5+H]+H+;243.0909:[C11H16O6-H]+;247.066:[C13H11O5]+;249.0791:[C13H11O5+H]+H+;255.0882:[C12H13O6+H]+H+;265.0738:[C13H12O6]+H+;267.0502:[C12H13O7-2H]+;267.09:[C13H16O6-H]+;271.118:[C13H16O6+2H]+H+;273.1015:[C12H16O7]+H+;283.0831:[C13H16O7-H]+;285.0648:[C16H13O5]+;285.1019:[C13H16O7]+H+;293.0694:[C14H14O7-H]+;294.0711:[C14H14O7]+;297.1003:[C14H16O7]+H+;311.0785:[C14H16O8-H]+;312.0839:[C14H16O8]+;333.0476:[C16H15O8-2H]+;349.1308:[C18H20O7]+H+;350.133:[C18H20O7+H]+H+;367.1422:[C18H22O8]+H+;368.146:[C18H22O8+H]+H+ UHFFFAOYSA DAISPADBXDGVDW 613.6579178187905 185.0106_19.5;187.0277_18.2;193.054_19.5;197.0514_17.4;199.026_17.8;199.0628_22.2;205.0685_20.4;211.0284_95.6;219.0707_32.6;225.0794_26.1;227.0234_17.8;229.0739_17.8;231.0702_60.8;231.091_22.2;237.0787_22.2;239.0388_21.3;239.0953_27.4;243.0909_23.9;247.066_18.7;249.0791_65.2;255.0882_31.7;265.0738_34.7;267.0502_23.5;267.09_108.6;271.118_19.5;273.1015_38.7;283.0831_32.6;285.0648_20.4;285.1019_35.6;293.0694_91.2;294.0711_26.1;297.1003_19.5;311.0785_91.2;312.0839_20.0;333.0476_30.0;349.1308_247.6;350.133_52.1;367.1422_999.0;368.146_147.7 39 64 791 791_CNP0142894 0.8121389719243662 0.8877211587448354 InChI=1S/C22H21NO6/c1-12-13(2)22(27)29-18-11-16(9-10-17(12)18)28-14(3)20(24)23-19(21(25)26)15-7-5-4-6-8-15/h4-11,14,19H,1-3H3,(H,23,24)(H,25,26)/p-1 1409.0;1268.0;360.0;1573.0;1672.0;973.0;961.0;1013.0;665.0;2032.0;1156.0;1584.0;1156.0;1056.0;796.0;1156.0;2032.0;1672.0;1144.0;1044.0;708.0;1056.0;808.0;708.0;1156.0;1224.0;348.0;448.0;708.0;808.0 2 193.054:[c]1[c]c([c]c([c]1)oc=O)O[C]([C])[C][O-];199.0628:[c]1[c]c([c][c]c1c([C])c([C])c=O)O[C][C];205.0685:[c]1[c][c][c]c([c]1)[C](C(=O)[O])N=C([C][C])[O-];219.0707:[c]1[c]c([c]c([c]1)oc([c][C])=O)O[C]([C])[C][O-];225.0794:[c]1[c][c][c]c([c]1)[C]N=C([C]([C])Oc([c][c])[c])[O-];229.0739:[c]1[c]c([c]c2c1c([C])c([C])c(=O)o2)O[C]([C])[C];231.0702:[c]1[c]c([c]c2c1[c]c([C])c(=O)o2)O[C]([C])[C][O-];231.091:[c]1[c]c([c]c(c1c([C])[c][C])o)O[C]([C])C(=[N])[O-];243.0909:[c]1[c]c([c]c2c1c([C])c([C])c(=O)o2)O[C]([C])[C]=[N];246.0374:[c]1[c]c([c]c([c]1)o)O[C]([C])C(=N[C]([c])C(=O)[O])[O-];249.0791:[c]1[c][c][c]c([c]1)[C]N=C([C]([C])Oc2[c][c][c][c][c]2)[O-];255.0882:[c]1[c][c][c]c([c]1)[C]([C]=O)N=C([C]([C])Oc([c][c])[c])[O-];265.0738:[c]1[c][c][c]c([c]1)[C]N=C([C]([C])Oc2[c][c][c]c([c]2)o)[O-];267.09:[c]1[c][c][c]c([c]1)[C]N=C([C]([C])Oc2[c][c][c]c([c]2)o)[O-];273.1015:[c]1[c]c([c]c2c1c([C])c([C])c(=O)o2)O[C]([C])C(=N[C])[O-];283.0831:[c]1[c][c][c]c([c]1)[C](C(=O)[O])N=C([C]Oc2[c][c][c][c][c]2)[O-];285.0648:[c]([c])c([c])[C](C(=O)[O])N=C([C]([C])Oc1[c][c][c]c([c]1)o)[O-];285.1019:[c]1[c]c([c]c2c1c([C])c([C])c(=O)o2)O[C]([C])C(=N[C][c])[O-];293.0694:[c]1[c][c][c]c([c]1)[C]N=C([C]([C])Oc2[c][c][c]c([c]2)oc=O)[O-];294.0711:[c]1[c][c][c]c([c]1)[C]N=C([C]([C])Oc2[c][c][c]c([c]2)oc=O)[O-];297.1003:[c]1[c][c][c]c([c]1)[C](C(=O)[O])N=C([C]([C])Oc2[c][c][c][c][c]2)[O-];305.1408:[c]1[c][c][c]c([c]1)[C]N=C([C]([C])Oc2[c][c]c(c([C])[c][C])[c][c]2)[O-];311.0785:[c]1[c][c][c]c([c]1)[C](C(=O)[O])N=C([C]([C])Oc2[c][c][c]c([c]2)o)[O-];312.0839:[c]1[c][c][c]c([c]1)[C](C(=O)[O])N=C([C]([C])Oc2[c][c][c]c([c]2)o)[O-];323.1546:[c]1[c][c][c]c([c]1)[C]N=C([C]([C])Oc2[c][c]c(c([C])[c][C])c([c]2)o)[O-];329.0886:[c]1[c]c([c]c2c1c([C])c([C])c(=O)o2)O[C]([C])C(=N[C]([c])C(=O)[O])[O-];349.1308:[c]1[c][c][c]c([c]1)[C]N=C([C]([C])Oc2[c][c]c3c([C])c([C])c(=O)oc3[c]2)[O-];350.133:[c]1[c][c][c]c([c]1)[C]N=C([C]([C])Oc2[c][c]c3c([C])c([C])c(=O)oc3[c]2)[O-];367.1422:[c]1[c][c][c]c([c]1)[C](C(=O)[O])N=C([C]([C])Oc2[c][c]c(c([C])[c][C])c([c]2)o)[O-];368.146:[c]1[c][c][c]c([c]1)[C](C(=O)[O])N=C([C]([C])Oc2[c][c]c(c([C])[c][C])c([c]2)o)[O-] 394.12961093991 CNP0168651 C22H20NO6- 193.054:[C10H7O4+H]+H+;199.0628:[C13H13O2-2H]+;205.0685:[C11H11NO3]+;219.0707:[C12H10O4]+H+;225.0794:[C14H12NO2-H]+;229.0739:[C14H13O3]+;231.0702:[C13H10O4]+H+;231.091:[C13H13NO3]+;243.0909:[C14H13NO3]+;246.0374:[C12H9NO5-H]+;249.0791:[C16H12NO2-H]+;255.0882:[C15H12NO3]+H+;265.0738:[C16H12NO3-H]+;267.09:[C16H12NO3]+H+;273.1015:[C15H13NO4+H]+H+;283.0831:[C16H11NO4+H]+H+;285.0648:[C15H12NO5-H]+;285.1019:[C16H13NO4+H]+H+;293.0694:[C17H12NO4-H]+;294.0711:[C17H12NO4]+;297.1003:[C17H14NO4]+H+;305.1408:[C20H19NO2]+;311.0785:[C17H14NO5-H]+;312.0839:[C17H14NO5]+;323.1546:[C20H19NO3+H]+H+;329.0886:[C17H15NO6]+;349.1308:[C21H18NO4]+H+;350.133:[C21H18NO4+H]+H+;367.1422:[C21H20NO5]+H+;368.146:[C21H20NO5+H]+H+ UHFFFAOYSA YMWHXDPWLXIIJF 612.6589301912023 193.054_19.5;199.0628_22.2;205.0685_20.4;219.0707_32.6;225.0794_26.1;229.0739_17.8;231.0702_60.8;231.091_22.2;243.0909_23.9;246.0374_18.7;249.0791_65.2;255.0882_31.7;265.0738_34.7;267.09_108.6;273.1015_38.7;283.0831_32.6;285.0648_20.4;285.1019_35.6;293.0694_91.2;294.0711_26.1;297.1003_19.5;305.1408_23.0;311.0785_91.2;312.0839_20.0;323.1546_52.1;329.0886_24.3;349.1308_247.6;350.133_52.1;367.1422_999.0;368.146_147.7 30 64 791 791_CNP0168651 0.8017349829073517 0.8871766615070527 InChI=1S/C22H21NO6/c1-12-8-17(24)20-13(2)15(22(28)29-18(20)9-12)11-19(25)23-16(21(26)27)10-14-6-4-3-5-7-14/h3-9,16,24H,10-11H2,1-2H3,(H,23,25)(H,26,27)/p-1 2037.0;896.0;448.0;1937.0;1213.0;448.0;1073.0;1161.0;1256.0;665.0;613.0;765.0;1056.0;2648.0;1068.0;1772.0;1572.0;2032.0;708.0;1572.0;708.0;1672.0;1772.0;1672.0;1572.0;1056.0;1572.0;1324.0;1156.0;1224.0;348.0;448.0;708.0;808.0 2 176.0089:c1([C])c([C][C][O])c(=O)o[c]c1[c][O-];185.0106:[c]1[c]c(c2c([C])c([C])c(=O)oc2[c]1)[O-];187.0277:c1([C])[c]c(c2c([C])[c]c(=O)oc2[c]1)[O-];193.054:c1([C])c([C][C][O])c(=O)o[c]c1c([c])[O-];199.0628:c1([C])[c]c(c(c([C])[c][C]C(=[N])[O])[c][c]1)[O-];205.0685:[c]1[c][c][c]c([c]1)[C][C](C(=O)[O])N=C([C])[O];211.0284:c1([C])[c]c(c2c([C])c([C][C])c(=O)oc2[c]1)[O-];219.0707:[c]1[c]c(c2c([C])c([C][C][O])c(=O)oc2[c]1)[O-];225.0794:[c]1[c][c][c]c([c]1)[C][C](C(=O)[O])N=[C][C][c][c][C];229.0739:c1([C])[c][c]c2c([C])c([C]C(=[N])[O])c(=O)oc2[c]1;231.0702:c1([C])[c]c(c2c([C])c([C][C][O])c(=O)oc2[c]1)[O-];231.091:c1([C])[c][c]c2c([C])c([C]C(=[N])[O])c(=O)oc2[c]1;243.0909:[c]1[c][c][c]c([c]1)[C][C]N=C([C]c([c][C])c(=O)o)[O];246.0374:c1([C])c([C]C(=N[C]([C][c])C(=O)[O])[O])c(=O)o[c][c]1;255.0882:[c]1[c][c][c]c([c]1)[C][C](C(=O)[O])N=[C][C]c([c][C])c=O;265.0738:[c]1[c][c][c]c([c]1)[C][C]N=C([C]c2c([C])[c][c]oc2=O)[O];267.09:[c]1[c][c][c]c([c]1)[C][C]N=C([C]c2c([C])[c][c]oc2=O)[O];271.118:[c]1[c][c][c]c([c]1)[C][C](C(=O)[O])N=C([C][c]c([C])[c][c])[O];273.1015:[c]1[c][c][c]c([c]1)[C][C](C(=O)[O])N=C([C]c([c][C])c=O)[O];283.0831:c1([C])[c]c(c2c([C])c([C]C(=N[C][C][c])[O])c(=O)oc2[c]1)[O-];285.0648:c1([C])[c]c(c2c([C])c([C][C]=N[C]C(=O)[O])c(=O)oc2[c]1)[O-];285.1019:c1([C])[c]c(c2c([C])c([C]C(=N[C][C][c])[O])c(=O)oc2[c]1)[O-];293.0694:[c]1[c][c][c]c([c]1)[C][C]N=C([C]c2c([C])c([c][O-])[c]oc2=O)[O];294.0711:[c]1[c][c][c]c([c]1)[C][C]N=C([C]c2c([C])c([c][O-])[c]oc2=O)[O];297.1003:c1([C])[c]c(c2c([C])c([C]C(=N[C][C][c][c])[O])c(=O)oc2[c]1)[O-];305.1408:[c]1[c][c][c]c([c]1)[C][C]N=C([C][c]c([C])c2c([c]c([C])[c][c]2)[O-])[O];311.0785:[c]1[c][c][c]c([c]1)[C][C](C(=O)[O])N=C([C]c2[c][c]c([c])oc2=O)[O];312.0839:[c]1[c][c][c]c([c]1)[C][C](C(=O)[O])N=C([C]c2c([C])[c][c]oc2=O)[O];323.1546:[c]1[c][c][c]c([c]1)[C][C]N=C([C][c]c([C])c2c([c]c([C])[c]c2o)[O-])[O];329.0886:c1([C])[c]c(c2c([C])c([C]C(=N[C]([C][c])C(=O)[O])[O])c(=O)oc2[c]1)[O-];349.1308:[c]1[c][c][c]c([c]1)[C][C]N=C([C]c2c([C])c3c([c]c([C])[c]c3oc2=O)[O-])[O];350.133:[c]1[c][c][c]c([c]1)[C][C]N=C([C]c2c([C])c3c([c]c([C])[c]c3oc2=O)[O-])[O];367.1422:[c]1[c][c][c]c([c]1)[C][C](C(=O)[O])N=C([C][c]c([C])c2c([c]c([C])[c]c2o)[O-])[O];368.146:[c]1[c][c][c]c([c]1)[C][C](C(=O)[O])N=C([C][c]c([C])c2c([c]c([C])[c]c2o)[O-])[O] 394.12961093991 CNP0052941 C22H20NO6- 176.0089:[C9H6O4-2H]+;185.0106:[C11H7O3-2H]+;187.0277:[C11H8O3-H]+;193.054:[C10H7O4+H]+H+;199.0628:[C12H11NO2-2H]+;205.0685:[C11H12NO3-H]+;211.0284:[C13H8O3-H]+;219.0707:[C12H8O4+2H]+H+;225.0794:[C14H13NO2-2H]+;229.0739:[C13H11NO3]+;231.0702:[C13H11O4]+;231.091:[C13H11NO3+H]+H+;243.0909:[C14H13NO3]+;246.0374:[C12H10NO5-2H]+;255.0882:[C15H13NO3]+;265.0738:[C16H13NO3-2H]+;267.09:[C16H13NO3]+;271.118:[C16H15NO3+H]+H+;273.1015:[C15H15NO4]+;283.0831:[C16H13NO4]+;285.0648:[C15H11NO5]+;285.1019:[C16H13NO4+H]+H+;293.0694:[C17H13NO4-2H]+;294.0711:[C17H13NO4-H]+;297.1003:[C17H14NO4]+H+;305.1408:[C20H19NO2]+;311.0785:[C17H13NO5]+;312.0839:[C17H15NO5-H]+;323.1546:[C20H19NO3+H]+H+;329.0886:[C17H15NO6]+;349.1308:[C21H18NO4]+H+;350.133:[C21H18NO4+H]+H+;367.1422:[C21H20NO5]+H+;368.146:[C21H20NO5+H]+H+ UHFFFAOYSA RTXHXLWWUGSESJ 612.2831465434816 176.0089_17.4;185.0106_19.5;187.0277_18.2;193.054_19.5;199.0628_22.2;205.0685_20.4;211.0284_95.6;219.0707_32.6;225.0794_26.1;229.0739_17.8;231.0702_60.8;231.091_22.2;243.0909_23.9;246.0374_18.7;255.0882_31.7;265.0738_34.7;267.09_108.6;271.118_19.5;273.1015_38.7;283.0831_32.6;285.0648_20.4;285.1019_35.6;293.0694_91.2;294.0711_26.1;297.1003_19.5;305.1408_23.0;311.0785_91.2;312.0839_20.0;323.1546_52.1;329.0886_24.3;349.1308_247.6;350.133_52.1;367.1422_999.0;368.146_147.7 34 64 791 791_CNP0052941 0.797839742375044 0.8825988802186375 InChI=1S/C22H21NO6/c1-13-16-9-8-15(28-2)12-18(16)29-22(27)17(13)10-11-19(24)23-20(21(25)26)14-6-4-3-5-7-14/h3-9,12,20H,10-11H2,1-2H3,(H,23,24)(H,25,26)/p-1 908.0;796.0;1520.0;1268.0;348.0;1173.0;1573.0;1156.0;765.0;961.0;1013.0;665.0;1772.0;1068.0;1672.0;1572.0;2132.0;708.0;1572.0;708.0;1672.0;1684.0;1584.0;1572.0;1056.0;1324.0;1224.0;1156.0;1224.0;348.0;448.0;708.0;808.0 2 169.0161:[c]1[c][c][c]c2c1c([C])c([C])c(=O)o2;187.0277:[c]1[c]c([c]c2c1[c]c([C])c(=O)o2)O[C];197.0514:[c]1[c][c][c]c([c]1)[C]([C]=O)N=C([C][C][c])[O-];199.0628:[c]1[c]c([c][c]c1c([C])c([C][C])c=O)O[C];205.0685:[c]1[c][c][c]c([c]1)[C](C(=O)[O])N=C([C][C])[O-];211.0284:[c]1[c][c][c]c2c1c([C])c([C][C][C][O-])c(=O)o2;219.0707:[c]1[c]c([c]c([c]1)oc([c][C][C][C][O-])=O)O[C];225.0794:[c]1[c][c][c]c([c]1)[C]([C]=O)N=C([C][C][c][c][C])[O-];229.0739:[c]1[c][c][c]c2c1c([C])c([C][C]C(=[N])[O-])c(=O)o2;231.0702:[c]1[c]c([c]c2c1[c]c([C][C][C][O-])c(=O)o2)O[C];231.091:[c]1[c]c([c]c(c1c([C])[c][C][C]C(=[N])[O-])o)O[C];243.0909:[c]1[c]c([c]c2c1c([C])c([C][C][C]=[N])c(=O)o2)O[C];246.0374:[C]([C]c1c([C])c([c])[c]oc1=O)C(=N[C]C(=O)[O])[O-];255.0882:[c]1[c][c][c]c([c]1)[C]([C]=O)N=C([C][C]c([c][C])c=O)[O-];265.0738:[c]1[c][c][c]c([c]1)[C]N=C([C][C]c2c([C])[c][c]oc2=O)[O-];267.09:[c]1[c][c][c]c([c]1)[C]N=C([C][C]c2c([C])[c][c]oc2=O)[O-];271.118:[c]1[c][c][c]c([c]1)[C](C(=O)[O])N=C([C][C][c]c([C])[c][c])[O-];273.1015:[c]1[c][c][c]c([c]1)[C](C(=O)[O])N=C([C][C]c([c][C])c=O)[O-];283.0831:[c]1[c]c([c]c2c1c([C])c([C][C]C(=N[C][c])[O-])c(=O)o2)O[C];285.0648:[c]1[c][c][c]c2c1c([C])c([C][C]C(=N[C]C(=O)[O])[O-])c(=O)o2;285.1019:[c]1[c]c([c]c2c1c([C])c([C][C]C(=N[C][c])[O-])c(=O)o2)O[C];293.0694:[c]1[c][c][c]c([c]1)[C]([C]=O)N=C([C][C]c2c([C])[c][c]oc2=O)[O-];294.0711:[c]1[c][c][c]c([c]1)[C]([C]=O)N=C([C][C]c2c([C])[c][c]oc2=O)[O-];297.1003:[c]1[c]c([c]c2c1c([C])c([C][C]C(=N[C][c][c])[O-])c(=O)o2)O[C];305.1408:[c]1[c][c][c]c([c]1)[C]N=C([C][C][c]c([C])c2[c][c]c([c][c]2)O[C])[O-];311.0785:[c]1[c][c][c]c([c]1)[C](C(=O)[O])N=C([C][C]c2c([C])[c][c]oc2=O)[O-];312.0839:[c]1[c][c][c]c([c]1)[C](C(=O)[O])N=C([C][C]c2c([C])[c][c]oc2=O)[O-];323.1546:[c]1[c][c][c]c([c]1)[C]N=C([C][C][c]c([C])c2[c][c]c([c]c2o)O[C])[O-];329.0886:[c]1[c]c([c]c2c1c([C])c([C][C]C(=N[C]([c])C(=O)[O])[O-])c(=O)o2)O[C];349.1308:[c]1[c][c][c]c([c]1)[C]N=C([C][C]c2c([C])c3[c][c]c([c]c3oc2=O)O[C])[O-];350.133:[c]1[c][c][c]c([c]1)[C]N=C([C][C]c2c([C])c3[c][c]c([c]c3oc2=O)O[C])[O-];367.1422:[c]1[c][c][c]c([c]1)[C](C(=O)[O])N=C([C][C][c]c([C])c2[c][c]c([c]c2o)O[C])[O-];368.146:[c]1[c][c][c]c([c]1)[C](C(=O)[O])N=C([C][C][c]c([C])c2[c][c]c([c]c2o)O[C])[O-] 394.1296109399099 CNP0044304 C22H20NO6- 169.0161:[C11H7O2-2H]+;187.0277:[C11H8O3-H]+;197.0514:[C12H9NO2-2H]+;199.0628:[C13H13O2-2H]+;205.0685:[C11H11NO3]+;211.0284:[C13H9O3-2H]+;219.0707:[C12H10O4]+H+;225.0794:[C14H12NO2-H]+;229.0739:[C13H9NO3+H]+H+;231.0702:[C13H10O4]+H+;231.091:[C13H13NO3]+;243.0909:[C14H13NO3]+;246.0374:[C12H10NO5-2H]+;255.0882:[C15H12NO3]+H+;265.0738:[C16H12NO3-H]+;267.09:[C16H12NO3]+H+;271.118:[C16H14NO3+2H]+H+;273.1015:[C15H14NO4]+H+;283.0831:[C16H13NO4]+;285.0648:[C15H11NO5]+;285.1019:[C16H13NO4+H]+H+;293.0694:[C17H12NO4-H]+;294.0711:[C17H12NO4]+;297.1003:[C17H14NO4]+H+;305.1408:[C20H19NO2]+;311.0785:[C17H14NO5-H]+;312.0839:[C17H14NO5]+;323.1546:[C20H19NO3+H]+H+;329.0886:[C17H15NO6]+;349.1308:[C21H18NO4]+H+;350.133:[C21H18NO4+H]+H+;367.1422:[C21H20NO5]+H+;368.146:[C21H20NO5+H]+H+ UHFFFAOYSA UUZCDECNMLERSA 609.1238002113797 169.0161_19.1;187.0277_18.2;197.0514_17.4;199.0628_22.2;205.0685_20.4;211.0284_95.6;219.0707_32.6;225.0794_26.1;229.0739_17.8;231.0702_60.8;231.091_22.2;243.0909_23.9;246.0374_18.7;255.0882_31.7;265.0738_34.7;267.09_108.6;271.118_19.5;273.1015_38.7;283.0831_32.6;285.0648_20.4;285.1019_35.6;293.0694_91.2;294.0711_26.1;297.1003_19.5;305.1408_23.0;311.0785_91.2;312.0839_20.0;323.1546_52.1;329.0886_24.3;349.1308_247.6;350.133_52.1;367.1422_999.0;368.146_147.7 33 64 791 791_CNP0044304 0.7992737165423095 0.8783808296132558 InChI=1S/C22H21NO6/c1-12-9-16(28-3)19-13(2)15(22(27)29-17(19)10-12)11-18(24)23-20(21(25)26)14-7-5-4-6-8-14/h4-10,20H,11H2,1-3H3,(H,23,24)(H,25,26)/p-1 908.0;796.0;1837.0;2037.0;1520.0;1268.0;1060.0;1173.0;1573.0;1532.0;765.0;961.0;696.0;665.0;1072.0;1772.0;1572.0;1672.0;796.0;1572.0;708.0;1672.0;1584.0;1584.0;1572.0;1056.0;1224.0;1224.0;1156.0;1224.0;348.0;448.0;708.0;808.0 2 169.0161:c1([C])[c][c]c2c([C])[c]c(=O)oc2[c]1;187.0277:[c]1[c]c(c2c([C])[c]c(=O)oc2[c]1)O[C];193.054:c1([C])c([C][C][O-])c(=O)o[c]c1[c]O[C];195.0685:c1([C])c([C][C][O-])c(=O)o[c]c1[c]O[C];199.026:[c]1[c][c][c]c([c]1)[C]N=C([C][c]c(=O)o)[O-];199.0628:c1([C])[c]c(c(c([C])c([C])c=O)[c][c]1)O[C];205.0685:[c]1[c][c][c]c([c]1)[C](C(=O)[O])N=C([C][c])[O-];211.0284:c1([C])[c][c]c2c([C])c([C][C][O-])c(=O)oc2[c]1;219.0707:c1([C])[c]c([c]c([c]1)oc([c][C][C][O-])=O)O[C];227.0234:[c]1[c][c][c]c([c]1)[C]([C]=O)N=C([C][c]c(=O)o)[O-];229.0739:c1([C])[c][c]c2c([C])c([C]C(=[N])[O-])c(=O)oc2[c]1;231.0702:[c]1[c]c(c2c([C])c([C][C][O-])c(=O)oc2[c]1)O[C];231.091:[c]1[c][c][c]c([c]1)[C](C(=O)[O])N=C([C][c][c][C])[O-];243.0909:c1([C])[c]c(c2c([C])c([C][C]=[N])c(=O)oc2[c]1)O[C];246.0374:[c]1[c][c][c]c([c]1)[C](C(=O)[O])N=C([C][c]c(=O)o)[O-];255.0882:[c]1[c][c][c]c([c]1)[C]N=C([C]c2c([C])[c][c]oc2=O)[O-];265.0738:[c]1[c][c][c]c([c]1)[C]N=C([C]c2c([C])[c]c([c])oc2=O)[O-];267.09:[c]1[c][c][c]c([c]1)[C]N=C([C]c2c([C])[c]c([c])oc2=O)[O-];273.1015:c1([C])[c]c(c2c([C])c([C]C(=N[C])[O-])c(=O)oc2[c]1)O[C];283.0831:c1([C])[c]c(c2c([C])c([C]C(=N[C][c])[O-])c(=O)oc2[c]1)O[C];285.0648:c1([C])[c][c]c2c([C])c([C]C(=N[C]C(=O)[O])[O-])c(=O)oc2[c]1;285.1019:c1([C])[c]c(c2c([C])c([C]C(=N[C][c])[O-])c(=O)oc2[c]1)O[C];293.0694:[c]1[c][c][c]c([c]1)[C]([C]=O)N=C([C]c2c([C])[c]c([c])oc2=O)[O-];294.0711:[c]1[c][c][c]c([c]1)[C]([C]=O)N=C([C]c2c([C])[c]c([c])oc2=O)[O-];297.1003:c1([C])[c]c(c2c([C])c([C]C(=N[C][c][c])[O-])c(=O)oc2[c]1)O[C];305.1408:[c]1[c][c][c]c([c]1)[C]N=C([C][c]c([C])c2c([c]c([C])[c][c]2)O[C])[O-];311.0785:[c]1[c][c][c]c([c]1)[C](C(=O)[O])N=C([C]c2c([C])[c]c([c])oc2=O)[O-];312.0839:[c]1[c][c][c]c([c]1)[C](C(=O)[O])N=C([C]c2c([C])[c]c([c])oc2=O)[O-];323.1546:[c]1[c][c][c]c([c]1)[C]N=C([C][c]c([C])c2c([c]c([C])[c]c2o)O[C])[O-];329.0886:c1([C])[c]c(c2c([C])c([C]C(=N[C]([c])C(=O)[O])[O-])c(=O)oc2[c]1)O[C];349.1308:[c]1[c][c][c]c([c]1)[C]N=C([C]c2c([C])c3c([c]c([C])[c]c3oc2=O)O[C])[O-];350.133:[c]1[c][c][c]c([c]1)[C]N=C([C]c2c([C])c3c([c]c([C])[c]c3oc2=O)O[C])[O-];367.1422:[c]1[c][c][c]c([c]1)[C](C(=O)[O])N=C([C][c]c([C])c2c([c]c([C])[c]c2o)O[C])[O-];368.146:[c]1[c][c][c]c([c]1)[C](C(=O)[O])N=C([C][c]c([C])c2c([c]c([C])[c]c2o)O[C])[O-] 394.12961093991 CNP0029692 C22H20NO6- 169.0161:[C11H7O2-2H]+;187.0277:[C11H8O3-H]+;193.054:[C10H8O4]+H+;195.0685:[C10H8O4+2H]+H+;199.026:[C11H7NO3-2H]+;199.0628:[C13H13O2-2H]+;205.0685:[C11H9NO3+H]+H+;211.0284:[C13H9O3-2H]+;219.0707:[C12H10O4]+H+;227.0234:[C12H7NO4-2H]+;229.0739:[C13H9NO3+H]+H+;231.0702:[C13H10O4]+H+;231.091:[C13H12NO3]+H+;243.0909:[C14H13NO3]+;246.0374:[C12H9NO5-H]+;255.0882:[C15H10NO3+2H]+H+;265.0738:[C16H11NO3]+;267.09:[C16H11NO3+H]+H+;273.1015:[C15H13NO4+H]+H+;283.0831:[C16H13NO4]+;285.0648:[C15H11NO5]+;285.1019:[C16H13NO4+H]+H+;293.0694:[C17H11NO4]+;294.0711:[C17H11NO4]+H+;297.1003:[C17H14NO4]+H+;305.1408:[C20H19NO2]+;311.0785:[C17H13NO5]+;312.0839:[C17H13NO5]+H+;323.1546:[C20H19NO3+H]+H+;329.0886:[C17H15NO6]+;349.1308:[C21H18NO4]+H+;350.133:[C21H18NO4+H]+H+;367.1422:[C21H20NO5]+H+;368.146:[C21H20NO5+H]+H+ UHFFFAOYSA JFMINVBDFYTFLG 606.21272126961 169.0161_19.1;187.0277_18.2;193.054_19.5;195.0685_23.0;199.026_17.8;199.0628_22.2;205.0685_20.4;211.0284_95.6;219.0707_32.6;227.0234_17.8;229.0739_17.8;231.0702_60.8;231.091_22.2;243.0909_23.9;246.0374_18.7;255.0882_31.7;265.0738_34.7;267.09_108.6;273.1015_38.7;283.0831_32.6;285.0648_20.4;285.1019_35.6;293.0694_91.2;294.0711_26.1;297.1003_19.5;305.1408_23.0;311.0785_91.2;312.0839_20.0;323.1546_52.1;329.0886_24.3;349.1308_247.6;350.133_52.1;367.1422_999.0;368.146_147.7 34 64 791 791_CNP0029692 0.7934465118809263 0.8766494285415177 InChI=1S/C22H21NO6/c1-13-18(28-2)9-8-16-15(12-20(25)29-21(13)16)11-19(24)23-17(22(26)27)10-14-6-4-3-5-7-14/h3-9,12,17H,10-11H2,1-2H3,(H,23,24)(H,26,27)/p-1 908.0;796.0;1520.0;973.0;1213.0;348.0;865.0;1161.0;665.0;613.0;696.0;1068.0;1672.0;1772.0;1572.0;1672.0;796.0;1572.0;708.0;1672.0;1584.0;1584.0;1572.0;1056.0;1224.0;1224.0;1256.0;1224.0;348.0;448.0;708.0;808.0 2 169.0161:[c]1[c]c2c([C])[c]c(=O)oc2c([C])[c]1;187.0277:[c]1[c]c2c([C])[c]c(=O)oc2[c]c1O[C];197.0514:[c]1[c][c][c]c([c]1)[C][C]([C]=O)N=C([C][c])[O-];199.026:[c]1[c]c2c([C][C][O-])[c]c(=O)oc2c([C])[c]1;199.0628:[c]1[c]c(c([C]C(=[N])[O-])[c])[c]c([C])c1O[C];205.0685:[c]1[c][c][c]c([c]1)[C][C](C(=O)[O])N=C([C])[O-];211.0284:[c]1[c]c2c([C]C(=[N])[O-])[c]c(=O)oc2c([C])[c]1;219.0707:[c]1[c]c2c([C][C][O-])[c]c(=O)oc2[c]c1O[C];229.0739:[c]1[c]c2c([C][C]=[N])[c]c(=O)oc2c([C])c1O[C];231.0702:[c]1[c]c2c([C][C][O-])[c]c(=O)oc2c([C])c1O[C];231.091:[c]1[c][c][c]c([c]1)[C][C](C(=O)[O])N=C([C][c][c])[O-];243.0909:[c]1[c][c][c]c([c]1)[C][C](C(=O)[O])N=[C][C][c][c]c=O;246.0374:[c][c]c1c([C]C(=N[C]([C])C(=O)[O])[O-])[c]c(=O)o[c]1;255.0882:[c]1[c][c][c]c([c]1)[C][C]N=C([C]c2[c]c(=O)o[c][c]2)[O-];265.0738:[c]1[c][c][c]c([c]1)[C][C]N=C([C]c2[c]c(=O)o[c]c2[c])[O-];267.09:[c]1[c][c][c]c([c]1)[C][C]N=C([C]c2[c]c(=O)o[c]c2[c])[O-];273.1015:[c]1[c]c2c([C]C(=N[C][C])[O-])[c]c(=O)oc2c([C])c1O[C];283.0831:[c]1[c]c2c([C]C(=N[C][C][c])[O-])[c]c(=O)oc2c([C])c1O[C];285.0648:[c]1[c]c2c([C]C(=N[C]([C])C(=O)[O])[O-])[c]c(=O)oc2c([C])[c]1;285.1019:[c]1[c]c2c([C]C(=N[C][C][c])[O-])[c]c(=O)oc2c([C])c1O[C];293.0694:[c]1[c][c][c]c([c]1)[C][C]([C]=O)N=C([C]c2[c]c(=O)o[c]c2[c])[O-];294.0711:[c]1[c][c][c]c([c]1)[C][C]([C]=O)N=C([C]c2[c]c(=O)o[c]c2[c])[O-];297.1003:[c]1[c]c2c([C]C(=N[C][C][c][c])[O-])[c]c(=O)oc2c([C])c1O[C];305.1408:[c]1[c][c][c]c([c]1)[C][C]N=C([C]c([c])c2[c][c]c(c([C])[c]2)O[C])[O-];311.0785:[c]1[c][c][c]c([c]1)[C][C](C(=O)[O])N=C([C]c2[c]c(=O)o[c]c2[c])[O-];312.0839:[c]1[c][c][c]c([c]1)[C][C](C(=O)[O])N=C([C]c2[c]c(=O)o[c]c2[c])[O-];323.1546:[c]1[c][c][c]c([c]1)[C][C]N=C([C]c([c])c2[c][c]c(c([C])c2o)O[C])[O-];329.0886:[c]1[c]c2c([C]C(=N[C]([C][c])C(=O)[O])[O-])[c]c(=O)oc2c([C])c1O[C];349.1308:[c]1[c][c][c]c([c]1)[C][C]N=C([C]c2[c]c(=O)oc3c([C])c([c][c]c23)O[C])[O-];350.133:[c]1[c][c][c]c([c]1)[C][C]N=C([C]c2[c]c(=O)oc3c([C])c([c][c]c23)O[C])[O-];367.1422:[c]1[c][c][c]c([c]1)[C][C](C(=O)[O])N=C([C]c([c])c2[c][c]c(c([C])c2o)O[C])[O-];368.146:[c]1[c][c][c]c([c]1)[C][C](C(=O)[O])N=C([C]c([c])c2[c][c]c(c([C])c2o)O[C])[O-] 394.1296109399099 CNP0040957 C22H20NO6- 169.0161:[C11H7O2-2H]+;187.0277:[C11H8O3-H]+;197.0514:[C12H9NO2-2H]+;199.026:[C12H7O3]+;199.0628:[C12H11NO2-2H]+;205.0685:[C11H11NO3]+;211.0284:[C12H7NO3-2H]+;219.0707:[C12H8O4+2H]+H+;229.0739:[C13H11NO3]+;231.0702:[C13H11O4]+;231.091:[C13H12NO3]+H+;243.0909:[C14H12NO3]+H+;246.0374:[C12H9NO5-H]+;255.0882:[C15H10NO3+2H]+H+;265.0738:[C16H11NO3]+;267.09:[C16H11NO3+H]+H+;273.1015:[C15H13NO4+H]+H+;283.0831:[C16H13NO4]+;285.0648:[C15H11NO5]+;285.1019:[C16H13NO4+H]+H+;293.0694:[C17H11NO4]+;294.0711:[C17H11NO4]+H+;297.1003:[C17H14NO4]+H+;305.1408:[C20H18NO2]+H+;311.0785:[C17H13NO5]+;312.0839:[C17H13NO5]+H+;323.1546:[C20H18NO3+2H]+H+;329.0886:[C17H15NO6]+;349.1308:[C21H18NO4]+H+;350.133:[C21H18NO4+H]+H+;367.1422:[C21H20NO5]+H+;368.146:[C21H20NO5+H]+H+ UHFFFAOYSA XMUZJWQMFCEEEZ 605.0177983843171 169.0161_19.1;187.0277_18.2;197.0514_17.4;199.026_17.8;199.0628_22.2;205.0685_20.4;211.0284_95.6;219.0707_32.6;229.0739_17.8;231.0702_60.8;231.091_22.2;243.0909_23.9;246.0374_18.7;255.0882_31.7;265.0738_34.7;267.09_108.6;273.1015_38.7;283.0831_32.6;285.0648_20.4;285.1019_35.6;293.0694_91.2;294.0711_26.1;297.1003_19.5;305.1408_23.0;311.0785_91.2;312.0839_20.0;323.1546_52.1;329.0886_24.3;349.1308_247.6;350.133_52.1;367.1422_999.0;368.146_147.7 32 64 791 791_CNP0040957 0.7950809078148939 0.869697073809663 InChI=1S/C19H22O9/c1-8-3-10(27-19-18(25)17(24)16(23)14(7-20)28-19)6-13-15(8)12(22)5-11(26-13)4-9(2)21/h3,5-6,14,16-20,23-25H,4,7H2,1-2H3 1256.0;808.0;1684.0;1280.0;808.0;1080.0;1224.0;908.0;1684.0;1256.0;1451.0;360.0;1224.0;1056.0;1156.0;1324.0;1044.0;1144.0;1156.0;1056.0;1256.0;808.0;1628.0;1584.0;808.0;1056.0;708.0;1056.0;1056.0;708.0;808.0;708.0;1256.0;1056.0;1156.0;696.0;796.0 2 185.0106:c1([C])[c]c([c]c2c1c([c][c]o2)=O)O[C];187.0277:c1([C])[c]c([c]c2c1c([c]c([C])o2)=O)[O];193.054:C([C])([C]c1[c]c([c]c([c][c][O])o1)=O)=O;197.0514:c1([C])[c][c][c][c]c1c([c][c][C]C([C])=O)=O;199.026:[c]1[c][c][c]c2c1c([c]c([C]C([C])=O)o2)=O;199.0628:c1([C])[c][c][c][c]c1c([c][c][C]C([C])=O)=O;205.0685:[c]([c])O[C]1[C]([C]([C]([C]([C][O])O1)[O])[O])[O];219.0707:[c]1[c]c([c]c2c1c([c]c([C]C([C])=O)o2)=O)[O];225.0794:[c]([C])[c]c([c])O[C]1[C]([C]([C]([C]([C])O1)[O])[O])[O];227.0234:[c]1[c]c([c]c2c1c([c]c([C]C([C])=O)o2)=O)O[C];229.0739:c1([C])[c]c([c]c2c1c([c]c([C][C][C])o2)=O)O[C];231.0702:c1([C])[c]c([c]c2c1c([c]c([C]C([C])=O)o2)=O)[O];231.091:[c]([C])[c][c]O[C]1[C]([C]([C]([C]([C][O])O1)[O])[O])[O];237.0787:c1([C])[c]c([c][c][c]1)O[C]2[C]([C]([C]([C]O2)[O])[O])[O];239.0953:c1([C])[c]c([c][c][c]1)O[C]2[C]([C]([C]([C]O2)[O])[O])[O];243.0909:[c]([C])[c]c([c])O[C]1[C]([C]([C]([C]([C][O])O1)[O])[O])[O];247.066:c1([C])[c]c([c]c2c1c([c][c]o2)=O)O[C]O[C][C][O];249.0791:c1([C])[c]c([c]c2c1c([c][c]o2)=O)O[C]O[C][C][O];255.0882:[c]1[c]c([c][c][c]1)O[C]2[C]([C]([C]([C]([C][O])O2)[O])[O])[O];265.0738:c1([C])[c]c([c][c]c1c=O)O[C]2[C]([C]([C]([C]O2)[O])[O])[O];267.0502:[c]1[c]c([c]c([c]1)o)O[C]2[C]([C]([C]([C]([C][O])O2)[O])[O])[O];267.09:c1([C])[c]c([c][c][c]1)O[C]2[C]([C]([C]([C]([C][O])O2)[O])[O])[O];271.118:c1([C])[c]c([c]c([c]1)o)O[C][C]([C]([C]([C][C][O])[O])[O])[O];273.1015:[c]([C])[c]c([c][c]o)O[C]1[C]([C]([C]([C]([C][O])O1)[O])[O])[O];283.0831:c1([C])[c]c([c]c([c]1)o)O[C]2[C]([C]([C]([C]([C][O])O2)[O])[O])[O];285.0648:c1([C])[c]c([c]c2c1c([c]c([C]C([C])=O)o2)=O)O[C]O[C][C];285.1019:c1([C])[c]c([c]c([c]1)o)O[C]2[C]([C]([C]([C]([C][O])O2)[O])[O])[O];293.0694:c1([C])[c]c([c]c2c1c([c][c]o2)=O)O[C]([C]([C]([C][O])[O])[O])[O];294.0711:c1([C])[c]c([c]c2c1c([c][c]o2)=O)O[C]([C]([C]([C][O])[O])[O])[O];297.1003:c1([C])[c]c([c][c]c1c=O)O[C]2[C]([C]([C]([C]([C][O])O2)[O])[O])[O];311.0785:c1([C])[c]c([c]c(c1c=O)o)O[C]2[C]([C]([C]([C]([C][O])O2)[O])[O])[O];312.0839:c1([C])[c]c([c]c(c1c=O)o)O[C]2[C]([C]([C]([C]([C][O])O2)[O])[O])[O];333.0476:[c]1[c]c([c]c2c1c([c]c([C]C([C])=O)o2)=O)O[C]([C]([C]([C][O])[O])[O])[O];349.1308:c1([C])[c]c([c]c([c]1)oc([C]C([C])=O)[c])O[C]2[C]([C]([C]([C]([C])O2)[O])[O])[O];350.133:c1([C])[c]c([c]c([c]1)oc([C]C([C])=O)[c])O[C]2[C]([C]([C]([C]([C])O2)[O])[O])[O];367.1422:c1([C])[c]c([c]c([c]1)oc([C]C([C])=O)[c])O[C]2[C]([C]([C]([C]([C][O])O2)[O])[O])[O];368.146:c1([C])[c]c([c]c([c]1)oc([C]C([C])=O)[c])O[C]2[C]([C]([C]([C]([C][O])O2)[O])[O])[O] 394.126382284 CNP0163983 C19H22O9 185.0106:[C11H7O3-2H]+;187.0277:[C11H8O3-H]+;193.054:[C10H7O4+H]+H+;197.0514:[C13H11O2-2H]+;199.026:[C12H8O3-H]+;199.0628:[C13H11O2]+;205.0685:[C8H12O6]+H+;219.0707:[C12H8O4+2H]+H+;225.0794:[C11H14O5-H]+;227.0234:[C13H9O4-2H]+;229.0739:[C14H12O3]+H+;231.0702:[C13H11O4]+;231.091:[C10H15O6]+;237.0787:[C12H13O5]+;239.0953:[C12H13O5+H]+H+;243.0909:[C11H16O6-H]+;247.066:[C13H11O5]+;249.0791:[C13H11O5+H]+H+;255.0882:[C12H13O6+H]+H+;265.0738:[C13H12O6]+H+;267.0502:[C12H13O7-2H]+;267.09:[C13H16O6-H]+;271.118:[C13H16O6+2H]+H+;273.1015:[C12H16O7]+H+;283.0831:[C13H16O7-H]+;285.0648:[C16H13O5]+;285.1019:[C13H16O7]+H+;293.0694:[C14H13O7]+;294.0711:[C14H13O7]+H+;297.1003:[C14H16O7]+H+;311.0785:[C14H16O8-H]+;312.0839:[C14H16O8]+;333.0476:[C16H15O8-2H]+;349.1308:[C18H20O7]+H+;350.133:[C18H20O7+H]+H+;367.1422:[C18H22O8]+H+;368.146:[C18H22O8+H]+H+ UHFFFAOYSA AXUMVWMPQJNZRE 600.2196450786661 185.0106_19.5;187.0277_18.2;193.054_19.5;197.0514_17.4;199.026_17.8;199.0628_22.2;205.0685_20.4;219.0707_32.6;225.0794_26.1;227.0234_17.8;229.0739_17.8;231.0702_60.8;231.091_22.2;237.0787_22.2;239.0953_27.4;243.0909_23.9;247.066_18.7;249.0791_65.2;255.0882_31.7;265.0738_34.7;267.0502_23.5;267.09_108.6;271.118_19.5;273.1015_38.7;283.0831_32.6;285.0648_20.4;285.1019_35.6;293.0694_91.2;294.0711_26.1;297.1003_19.5;311.0785_91.2;312.0839_20.0;333.0476_30.0;349.1308_247.6;350.133_52.1;367.1422_999.0;368.146_147.7 37 64 791 791_CNP0163983 0.7979821790281117 0.8689673767278686 InChI=1S/C22H21NO6/c1-12-15-9-10-17(28-3)13(2)20(15)29-22(27)16(12)11-18(24)23-19(21(25)26)14-7-5-4-6-8-14/h4-10,19H,11H2,1-3H3,(H,23,24)(H,25,26)/p-1 908.0;796.0;1520.0;1268.0;1060.0;1173.0;1573.0;1532.0;765.0;961.0;696.0;665.0;1072.0;1772.0;1572.0;1672.0;796.0;1572.0;708.0;1672.0;1584.0;1584.0;1572.0;1056.0;1224.0;1224.0;1156.0;1224.0;348.0;448.0;708.0;808.0 2 169.0161:[c]1[c]c2c([C])[c]c(=O)oc2c([C])[c]1;187.0277:[c]1[c]c2[c][c]c(=O)oc2c([C])c1O[C];199.026:[c]1[c][c][c]c([c]1)[C]N=C([C][c]c(=O)o)[O-];199.0628:[c]1[c]c(c([C])c([C])c=O)[c]c([C])c1O[C];205.0685:[c]1[c][c][c]c([c]1)[C](C(=O)[O])N=C([C][c])[O-];211.0284:[c]1[c]c2c([C])c([C][C][O-])c(=O)oc2c([C])[c]1;219.0707:[c]1[c][c]c(c([C])c1O[C])oc([c][C][C][O-])=O;227.0234:[c]1[c][c][c]c([c]1)[C]([C]=O)N=C([C][c]c(=O)o)[O-];229.0739:[c]1[c]c2c([C])c([C]C(=[N])[O-])c(=O)oc2c([C])[c]1;231.0702:[c]1[c]c2[c]c([C][C][O-])c(=O)oc2c([C])c1O[C];231.091:[c]1[c][c][c]c([c]1)[C](C(=O)[O])N=C([C][c][c][C])[O-];243.0909:[c]1[c]c2c([C])c([C][C]=[N])c(=O)oc2c([C])c1O[C];246.0374:[c]1[c][c][c]c([c]1)[C](C(=O)[O])N=C([C][c]c(=O)o)[O-];255.0882:[c]1[c][c][c]c([c]1)[C]N=C([C]c2c([C])[c][c]oc2=O)[O-];265.0738:[c]1[c][c][c]c([c]1)[C]N=C([C]c2c([C])c([c])[c]oc2=O)[O-];267.09:[c]1[c][c][c]c([c]1)[C]N=C([C]c2c([C])c([c])[c]oc2=O)[O-];273.1015:[c]1[c]c2c([C])c([C]C(=N[C])[O-])c(=O)oc2c([C])c1O[C];283.0831:[c]1[c]c2c([C])c([C]C(=N[C][c])[O-])c(=O)oc2c([C])c1O[C];285.0648:[c]1[c]c2c([C])c([C]C(=N[C]C(=O)[O])[O-])c(=O)oc2c([C])[c]1;285.1019:[c]1[c]c2c([C])c([C]C(=N[C][c])[O-])c(=O)oc2c([C])c1O[C];293.0694:[c]1[c][c][c]c([c]1)[C]([C]=O)N=C([C]c2c([C])c([c])[c]oc2=O)[O-];294.0711:[c]1[c][c][c]c([c]1)[C]([C]=O)N=C([C]c2c([C])c([c])[c]oc2=O)[O-];297.1003:[c]1[c]c2c([C])c([C]C(=N[C][c][c])[O-])c(=O)oc2c([C])c1O[C];305.1408:[c]1[c][c][c]c([c]1)[C]N=C([C][c]c([C])c2[c][c]c(c([C])[c]2)O[C])[O-];311.0785:[c]1[c][c][c]c([c]1)[C](C(=O)[O])N=C([C]c2c([C])c([c])[c]oc2=O)[O-];312.0839:[c]1[c][c][c]c([c]1)[C](C(=O)[O])N=C([C]c2c([C])c([c])[c]oc2=O)[O-];323.1546:[c]1[c][c][c]c([c]1)[C]N=C([C][c]c([C])c2[c][c]c(c([C])c2o)O[C])[O-];329.0886:[c]1[c]c2c([C])c([C]C(=N[C]([c])C(=O)[O])[O-])c(=O)oc2c([C])c1O[C];349.1308:[c]1[c][c][c]c([c]1)[C]N=C([C]c2c([C])c3[c][c]c(c([C])c3oc2=O)O[C])[O-];350.133:[c]1[c][c][c]c([c]1)[C]N=C([C]c2c([C])c3[c][c]c(c([C])c3oc2=O)O[C])[O-];367.1422:[c]1[c][c][c]c([c]1)[C](C(=O)[O])N=C([C][c]c([C])c2[c][c]c(c([C])c2o)O[C])[O-];368.146:[c]1[c][c][c]c([c]1)[C](C(=O)[O])N=C([C][c]c([C])c2[c][c]c(c([C])c2o)O[C])[O-] 394.1296109399099 CNP0067686 C22H20NO6- 169.0161:[C11H7O2-2H]+;187.0277:[C11H8O3-H]+;199.026:[C11H7NO3-2H]+;199.0628:[C13H13O2-2H]+;205.0685:[C11H9NO3+H]+H+;211.0284:[C13H9O3-2H]+;219.0707:[C12H10O4]+H+;227.0234:[C12H7NO4-2H]+;229.0739:[C13H9NO3+H]+H+;231.0702:[C13H10O4]+H+;231.091:[C13H12NO3]+H+;243.0909:[C14H13NO3]+;246.0374:[C12H9NO5-H]+;255.0882:[C15H10NO3+2H]+H+;265.0738:[C16H11NO3]+;267.09:[C16H11NO3+H]+H+;273.1015:[C15H13NO4+H]+H+;283.0831:[C16H13NO4]+;285.0648:[C15H11NO5]+;285.1019:[C16H13NO4+H]+H+;293.0694:[C17H11NO4]+;294.0711:[C17H11NO4]+H+;297.1003:[C17H14NO4]+H+;305.1408:[C20H19NO2]+;311.0785:[C17H13NO5]+;312.0839:[C17H13NO5]+H+;323.1546:[C20H19NO3+H]+H+;329.0886:[C17H15NO6]+;349.1308:[C21H18NO4]+H+;350.133:[C21H18NO4+H]+H+;367.1422:[C21H20NO5]+H+;368.146:[C21H20NO5+H]+H+ UHFFFAOYSA CESWSMFUABTAQM 599.7160461398643 169.0161_19.1;187.0277_18.2;199.026_17.8;199.0628_22.2;205.0685_20.4;211.0284_95.6;219.0707_32.6;227.0234_17.8;229.0739_17.8;231.0702_60.8;231.091_22.2;243.0909_23.9;246.0374_18.7;255.0882_31.7;265.0738_34.7;267.09_108.6;273.1015_38.7;283.0831_32.6;285.0648_20.4;285.1019_35.6;293.0694_91.2;294.0711_26.1;297.1003_19.5;305.1408_23.0;311.0785_91.2;312.0839_20.0;323.1546_52.1;329.0886_24.3;349.1308_247.6;350.133_52.1;367.1422_999.0;368.146_147.7 32 64 791 791_CNP0067686 0.7900054794478956 0.8689661965633684 InChI=1S/C22H21NO6/c1-13-16-8-7-15(24)12-19(16)29-22(28)17(13)9-10-20(25)23-18(21(26)27)11-14-5-3-2-4-6-14/h2-8,12,18,24H,9-11H2,1H3,(H,23,25)(H,26,27)/p-1 896.0;448.0;1213.0;448.0;1073.0;1244.0;1161.0;665.0;613.0;765.0;1256.0;1144.0;1256.0;796.0;1268.0;1168.0;796.0;1268.0;708.0;1068.0;1772.0;1572.0;1056.0;1584.0;1572.0;1156.0;1224.0;348.0;448.0;708.0;808.0 2 185.0106:[c]1[c]c([c]c2c1[c]c([C][C])c(=O)o2)[O-];187.0277:[c]1[c]c([c]c2c1c([C])c([C])c(=O)o2)[O-];199.0628:[c]1[c]c([c][c]c1c([C])[c][C][C]C(=[N])[O])[O-];205.0685:[c]1[c][c][c]c([c]1)[C][C](C(=O)[O])N=C([C])[O];211.0284:[c]1[c]c([c]c2c1c([C])c([C][C][C])c(=O)o2)[O-];211.1001:[c]1[c][c][c]c([c]1)[C][C]N=C([C][C][c][c][C])[O];219.0707:[c]1[c]c([c]c2c1[c]c([C][C][C][O])c(=O)o2)[O-];229.0739:[c]1[c][c][c]c2c1c([C])c([C][C]C(=[N])[O])c(=O)o2;231.0702:[c]1[c]c([c]c2c1c([C])c([C][C][C][O])c(=O)o2)[O-];231.091:[c]1[c][c][c]c2c1c([C])c([C][C]C(=[N])[O])c(=O)o2;239.0953:[c]1[c][c][c]c([c]1)[C][C](C(=O)[O])N=[C][C][C][c][c][C];243.0909:[c]1[c][c][c]c([c]1)[C][C](C(=O)[O])N=C([C][C][c][c])[O];255.0882:[c]1[c][c][c]c([c]1)[C][C]N=C([C][C]c([c][C])c(=O)o)[O];261.129:[c]1[c][c][c]c([c]1)[C][C](C(=O)[O])N=C([C][C][c][c][C])[O];267.09:[c]1[c][c][c]c([c]1)[C][C](C(=O)[O])N=[C][C][C]c([c][C])c=O;271.118:[c]1[c][c][c]c([c]1)[C][C](C(=O)[O])N=[C][C][C]c([c][C])c=O;273.1015:[c]1[c]c([c]c2c1c([C])c([C][C]C(=N[C][C])[O])c(=O)o2)[O-];283.0831:[c]1[c][c][c]c([c]1)[C][C](C(=O)[O])N=[C][C][C]c([c][C])c(=O)o;285.0648:[c]1[c]c([c]c2c1c([C])c([C][C][C]=N[C]C(=O)[O])c(=O)o2)[O-];285.1019:[c]1[c][c][c]c([c]1)[C][C](C(=O)[O])N=[C][C][C]c([c][C])c(=O)o;294.0711:[c]1[c]c([c]c2c1c([C])c([C][C]C(=N[C][C][c][c])[O])c(=O)o2)[O-];297.1003:[c]1[c]c([c]c2c1c([C])c([C][C]C(=N[C][C][c][c])[O])c(=O)o2)[O-];305.1408:[c]1[c][c][c]c([c]1)[C][C]N=C([C][C][c]c([C])c2[c][c]c([c][c]2)[O-])[O];311.0785:[c]1[c]c([c]c2c1c([C])c([C][C][C]=N[C]([C][c])C(=O)[O])c(=O)o2)[O-];312.0839:[c]1[c][c][c]c([c]1)[C][C](C(=O)[O])N=C([C][C]c2[c][c][c]oc2=O)[O];323.1546:[c]1[c][c][c]c([c]1)[C][C]N=C([C][C][c]c([C])c2[c][c]c([c]c2o)[O-])[O];329.0886:[c]1[c]c([c]c2c1c([C])c([C][C]C(=N[C]([C][c])C(=O)[O])[O])c(=O)o2)[O-];349.1308:[c]1[c][c][c]c([c]1)[C][C]N=C([C][C]c2c([C])c3[c][c]c([c]c3oc2=O)[O-])[O];350.133:[c]1[c][c][c]c([c]1)[C][C]N=C([C][C]c2c([C])c3[c][c]c([c]c3oc2=O)[O-])[O];367.1422:[c]1[c][c][c]c([c]1)[C][C](C(=O)[O])N=C([C][C][c]c([C])c2[c][c]c([c]c2o)[O-])[O];368.146:[c]1[c][c][c]c([c]1)[C][C](C(=O)[O])N=C([C][C][c]c([C])c2[c][c]c([c]c2o)[O-])[O] 394.12961093991 CNP0047683 C22H20NO6- 185.0106:[C11H7O3-2H]+;187.0277:[C11H8O3-H]+;199.0628:[C12H11NO2-2H]+;205.0685:[C11H12NO3-H]+;211.0284:[C13H8O3-H]+;211.1001:[C14H15NO-2H]+;219.0707:[C12H8O4+2H]+H+;229.0739:[C13H11NO3]+;231.0702:[C13H11O4]+;231.091:[C13H11NO3+H]+H+;239.0953:[C15H15NO2-2H]+;243.0909:[C14H14NO3-H]+;255.0882:[C15H15NO3-2H]+;261.129:[C15H17NO3+H]+H+;267.09:[C16H15NO3-2H]+;271.118:[C16H15NO3+H]+H+;273.1015:[C15H13NO4+H]+H+;283.0831:[C16H15NO4-2H]+;285.0648:[C15H11NO5]+;285.1019:[C16H15NO4]+;294.0711:[C17H14NO4-2H]+;297.1003:[C17H14NO4]+H+;305.1408:[C20H19NO2]+;311.0785:[C17H13NO5]+;312.0839:[C17H14NO5]+;323.1546:[C20H19NO3+H]+H+;329.0886:[C17H15NO6]+;349.1308:[C21H18NO4]+H+;350.133:[C21H18NO4+H]+H+;367.1422:[C21H20NO5]+H+;368.146:[C21H20NO5+H]+H+ UHFFFAOYSA DJSBYOCVGPTSDU 599.715231651764 185.0106_19.5;187.0277_18.2;199.0628_22.2;205.0685_20.4;211.0284_95.6;211.1001_18.7;219.0707_32.6;229.0739_17.8;231.0702_60.8;231.091_22.2;239.0953_27.4;243.0909_23.9;255.0882_31.7;261.129_42.1;267.09_108.6;271.118_19.5;273.1015_38.7;283.0831_32.6;285.0648_20.4;285.1019_35.6;294.0711_26.1;297.1003_19.5;305.1408_23.0;311.0785_91.2;312.0839_20.0;323.1546_52.1;329.0886_24.3;349.1308_247.6;350.133_52.1;367.1422_999.0;368.146_147.7 31 64 791 791_CNP0047683 0.7908641699286656 0.8662518984072453 InChI=1S/C19H22O9/c1-7(21)3-9-14-10(22)4-8(2)27-12(14)5-11(23)15(9)19-18(26)17(25)16(24)13(6-20)28-19/h4-5,13,16-20,23-26H,3,6H2,1-2H3 1256.0;796.0;1156.0;2020.0;1784.0;1256.0;1584.0;1224.0;908.0;896.0;1684.0;1256.0;1451.0;348.0;1572.0;2020.0;1268.0;1324.0;1044.0;1144.0;1156.0;1156.0;1256.0;1056.0;1784.0;1224.0;1056.0;1056.0;1156.0;1056.0;1056.0;1156.0;1056.0;1056.0;1256.0;1056.0;1156.0;696.0;796.0 2 185.0106:c1([C])[c]c(c2[c]c(c([c]c2o1)[O])[C])=O;187.0277:c1([C])[c]c(c2c([C])[c]c([c]c2o1)[O])=O;193.054:C([C])([C]c1c(c=O)c([c]c([c]1)[O])o)=O;195.0685:C([C])([C][c]c(c([c])[O])[C]O[C][C][O])=O;197.0514:c([c])([c][C]1[C]([C]([C]([C]([C])O1)[O])[O])[O])[O];199.026:c1([C])[c]c(c2c([C])c(c([c]c2o1)[O])[C])=O;199.0628:c([c])([c][C]1[C]([C]([C]([C]([C])O1)[O])[O])[O])[O];205.0685:[C]1([C][O])[C]([C]([C]([C]([c][c][O])O1)[O])[O])[O];211.0284:C([C])([C]c1c2c([c]c([C])oc2[c][c][c]1)=O)=O;219.0707:[C]([C]c1c2c([c]c([C])oc2[c]c([c]1)[O])=O)=O;225.0794:C([C])([C][c][c][C]1[C]([C]([C]([C]([C])O1)[O])[O])[O])=O;227.0234:[C]([C]c1c2c([c]c([C])oc2[c]c(c1[C])[O])=O)=O;229.0739:[C]([C])[C]c1c2c([c]c([C])oc2[c]c(c1[C])[O])=O;231.0702:C([C])([C]c1c2c([c]c([C])oc2[c]c([c]1)[O])=O)=O;231.091:[c]([C])c([c][O])[C]1[C]([C]([C]([C]([C][O])O1)[O])[O])[O];237.0787:c1([C])[c]c([c]c([c]c([c][C]O[C][C][O])[O])o1)=O;239.0388:C([C])([C]c1c2c([c]c([C])oc2[c][c]c1[C][O])=O)=O;243.0909:C([C])([C][c][c][C]1[C]([C]([C]([C]([C][O])O1)[O])[O])[O])=O;247.066:c1([C])[c]c(c2[c]c(c([c]c2o1)[O])[C]O[C][C][O])=O;249.0791:c1([C])[c]c(c2[c]c(c([c]c2o1)[O])[C]O[C][C][O])=O;255.0882:c1([c][c][c][c]c1[C]2[C]([C]([C]([C]([C][O])O2)[O])[O])[O])[O];265.0738:c1([C])[c]c(c2[c]c(c([c]c2o1)[O])[C]([C]([C][O])[O])[O])=O;267.0502:c1([c]c([c][c]c1[C]2[C]([C]([C]([C]([C][O])O2)[O])[O])[O])o)[O];267.09:c1([C])[c][c][c]c(c1[C]2[C]([C]([C]([C]([C][O])O2)[O])[O])[O])[O];271.118:C([C])([C][c]c(c([c])[O])[C]1[C]([C]([C]([C]([C])O1)[O])[O])[O])=O;273.1015:C([C])([C][c]c([c][O])[C]1[C]([C]([C]([C]([C][O])O1)[O])[O])[O])=O;283.0831:c1([C])[c]c([c]c(c1[C]2[C]([C]([C]([C]([C][O])O2)[O])[O])[O])[O])o;285.0648:C([C])([C]c1c2c([c]c([C])oc2[c]c(c1[C]O[C][C])[O])=O)=O;285.1019:c1([C])[c]c([c]c(c1[C]2[C]([C]([C]([C]([C][O])O2)[O])[O])[O])[O])o;293.0694:c1([C])[c]c(c2[c]c(c([c]c2o1)[O])[C]([C]([C]([C][O])[O])[O])[O])=O;294.0711:c1([C])[c]c(c2[c]c(c([c]c2o1)[O])[C]([C]([C]([C][O])[O])[O])[O])=O;297.1003:[C]([C]c1[c][c][c]c(c1[C]2[C]([C]([C]([C]([C][O])O2)[O])[O])[O])[O])=O;311.0785:[C]([C]c1[c]c([c]c(c1[C]2[C]([C]([C]([C]([C][O])O2)[O])[O])[O])[O])o)=O;312.0839:[C]([C]c1[c]c([c]c(c1[C]2[C]([C]([C]([C]([C][O])O2)[O])[O])[O])[O])o)=O;333.0476:[C]([C]c1c2c([c]c([C])oc2[c]c(c1[C]([C]([C]([C][O])[O])[O])[O])[O])=O)=O;349.1308:C([C])([C]c1[c]c([c]c(c1[C]2[C]([C]([C]([C]([C])O2)[O])[O])[O])[O])oc([C])[c])=O;350.133:C([C])([C]c1[c]c([c]c(c1[C]2[C]([C]([C]([C]([C])O2)[O])[O])[O])[O])oc([C])[c])=O;367.1422:C([C])([C]c1[c]c([c]c(c1[C]2[C]([C]([C]([C]([C][O])O2)[O])[O])[O])[O])oc([C])[c])=O;368.146:C([C])([C]c1[c]c([c]c(c1[C]2[C]([C]([C]([C]([C][O])O2)[O])[O])[O])[O])oc([C])[c])=O 394.12638228399993 CNP0193441 C19H22O9 185.0106:[C11H7O3-2H]+;187.0277:[C11H8O3-H]+;193.054:[C10H7O4+H]+H+;195.0685:[C10H12O4-H]+;197.0514:[C9H11O5-2H]+;199.026:[C12H9O3-2H]+;199.0628:[C9H11O5]+;205.0685:[C8H12O6]+H+;211.0284:[C13H9O3-2H]+;219.0707:[C12H8O4+2H]+H+;225.0794:[C11H14O5-H]+;227.0234:[C13H9O4-2H]+;229.0739:[C14H12O3]+H+;231.0702:[C13H11O4]+;231.091:[C10H14O6]+H+;237.0787:[C12H11O5+H]+H+;239.0388:[C14H9O4-2H]+;243.0909:[C11H16O6-H]+;247.066:[C13H11O5]+;249.0791:[C13H11O5+H]+H+;255.0882:[C12H13O6+H]+H+;265.0738:[C13H11O6+H]+H+;267.0502:[C12H13O7-2H]+;267.09:[C13H15O6]+;271.118:[C13H16O6+2H]+H+;273.1015:[C12H17O7]+;283.0831:[C13H15O7]+;285.0648:[C16H13O5]+;285.1019:[C13H15O7+H]+H+;293.0694:[C14H13O7]+;294.0711:[C14H13O7]+H+;297.1003:[C14H15O7+H]+H+;311.0785:[C14H15O8]+;312.0839:[C14H15O8]+H+;333.0476:[C16H15O8-2H]+;349.1308:[C18H20O7]+H+;350.133:[C18H20O7+H]+H+;367.1422:[C18H22O8]+H+;368.146:[C18H22O8+H]+H+ UHFFFAOYSA CHHXLPAUQFLPHO 597.8419643671342 185.0106_19.5;187.0277_18.2;193.054_19.5;195.0685_23.0;197.0514_17.4;199.026_17.8;199.0628_22.2;205.0685_20.4;211.0284_95.6;219.0707_32.6;225.0794_26.1;227.0234_17.8;229.0739_17.8;231.0702_60.8;231.091_22.2;237.0787_22.2;239.0388_21.3;243.0909_23.9;247.066_18.7;249.0791_65.2;255.0882_31.7;265.0738_34.7;267.0502_23.5;267.09_108.6;271.118_19.5;273.1015_38.7;283.0831_32.6;285.0648_20.4;285.1019_35.6;293.0694_91.2;294.0711_26.1;297.1003_19.5;311.0785_91.2;312.0839_20.0;333.0476_30.0;349.1308_247.6;350.133_52.1;367.1422_999.0;368.146_147.7 39 64 791 791_CNP0193441 0.798723263446389 0.8607392664846297 InChI=1S/C22H21NO6/c1-13-18(28-12-19(24)23-10-8-14(9-11-23)21(25)26)7-6-16-15-4-2-3-5-17(15)22(27)29-20(13)16/h2-7,14H,8-12H2,1H3,(H,25,26)/p-1 1324.0;1684.0;1572.0;1080.0;1056.0;908.0;1584.0;1168.0;1404.0;708.0;1113.0;1629.0;1772.0;1729.0;1604.0;1629.0;1268.0;1330.0;958.0;1430.0;808.0;710.0;1920.0;1101.0;753.0;1504.0;753.0;1156.0;2132.0;1056.0;1672.0;448.0;348.0;708.0;808.0 2 169.0161:[c]1[c][c]c2c([c][c])[c]oc(c2[c]1)=O;185.0106:[c]1[c]c2c([c])[c]c(=O)oc2c([C])c1[O];187.0277:[c]1[c]c2[c][c]c(=O)oc2c([C])c1O[C];193.054:[c]1[c][c]c(c2[c][c][c]c([C])[c]2)c([c]1)c=O;195.0685:[c]1[c][c]c(c2[c][c]c(c([C])[c]2)O[C])[c][c]1;197.0514:[c]1[c][c]c2c3[c][c][c][c]c3oc(c2[c]1)=O;199.026:[c]([c])c1[c]c2[c][c]c(c([C])c2oc1=O)[O];199.0628:[c]1[c][c]c(c2[c][c]c(c([C])c2o)[O])[c][c]1;205.0685:[c]1[c][c]c(c([C])c1O[C]C(N([C])[C])=O)o;211.0284:[c]1[c][c]c2c3[c][c]c([c]c3oc(c2[c]1)=O)[O];225.0794:[c]1[c][c]c(c2[c][c]c(c([C])[c]2)O[C][C]=O)[c][c]1;227.0234:[c]1[c]c2c([c])[c]c(=O)oc2c([C])c1O[C][C]=O;229.0739:[c]([c])c1c([c])c2[c][c]c(c([C])c2oc1=O)O[C];231.0702:[c]1[c]c2c([c])[c]c(=O)oc2c([C])c1O[C][C]=O;231.091:[c]1[c][c]c(c([C])c1O[C]C(N([C][C])[C][C])=O)o;239.0388:[c]1[c][c]c2c([c][c][c]O[C][C]=O)[c]oc(c2[c]1)=O;261.129:[c]1[c][c][c]c([C])c1O[C]C(N2[C][C][C]([C][C]2)[C]=O)=O;265.0738:[c]1[c][c]c(c2[c][c]c(c([C])[c]2)O[C]C([N])=O)c([c]1)c=O;267.0502:[c]1[c][c]c2c3[c][c]c([c]c3oc(c2[c]1)=O)O[C]C([N])=O;267.09:[c]1[c][c]c(c2[c][c]c(c([C])[c]2)O[C]C([N])=O)c([c]1)c=O;273.1015:[c]1[c][c][c]c([C])c1O[C]C(N2[C][C][C]([C][C]2)C(=O)[O-])=O;283.0831:[c]1[c][c]c2c3[c][c]c(c([C])c3oc(c2[c]1)=O)O[C]C([N])=O;285.1019:[c]1[c]c2[c][c]c(=O)oc2c([C])c1O[C]C(N([C][C])[C][C])=O;293.0694:[c]1[c][c]c2c3[c][c]c([c]c3oc(c2[c]1)=O)O[C]C([N][C][C])=O;294.0711:[c]1[c][c]c2c3[c][c]c(c([C])c3oc(c2[c]1)=O)O[C]C([N][C])=O;295.1588:[c]1[c][c]c(c2[c][c]c(c([C])[c]2)O[C]C(N([C][C])[C][C])=O)[c][c]1;297.1003:[c]1[c][c]c2c3[c][c]c(c([C])c3oc(c2[c]1)=O)O[C]C([N][C])=O;305.1408:[c]1[c][c]c(c2[c][c]c(c([C])[c]2)O[C]C(N3[C][C][C][C][C]3)=O)[c][c]1;312.0839:[c]1[c]c([c][c])c(c([C])c1O[C]C(N2[C][C][C]([C][C]2)C(=O)[O-])=O)o;323.1546:[c]1[c][c]c(c2[c][c]c(c([C])c2o)O[C]C(N3[C][C][C][C][C]3)=O)[c][c]1;329.0886:[c]1[c]c2[c][c]c(=O)oc2[c]c1O[C]C(N3[C][C][C]([C][C]3)C(=O)[O-])=O;349.1308:[c]1[c][c]c2c3[c][c]c(c([C])c3oc(c2[c]1)=O)O[C]C(N4[C][C][C][C][C]4)=O;350.133:[c]1[c][c]c2c3[c][c]c(c([C])c3oc(c2[c]1)=O)O[C]C(N4[C][C][C][C][C]4)=O;367.1422:[c]1[c][c]c(c2[c][c]c(c([C])c2o)O[C]C(N3[C][C][C]([C][C]3)C(=O)[O-])=O)[c][c]1;368.146:[c]1[c][c]c(c2[c][c]c(c([C])c2o)O[C]C(N3[C][C][C]([C][C]3)C(=O)[O-])=O)[c][c]1 394.12961093991 CNP0337002 C22H20NO6- 169.0161:[C11H6O2-H]+;185.0106:[C11H6O3-H]+;187.0277:[C11H7O3]+;193.054:[C14H9O]+;195.0685:[C14H11O]+;197.0514:[C13H6O2+2H]+H+;199.026:[C12H7O3]+;199.0628:[C13H9O2+H]+H+;205.0685:[C11H11NO3]+;211.0284:[C13H6O3]+H+;225.0794:[C15H11O2+H]+H+;227.0234:[C13H8O4-H]+;229.0739:[C14H10O3+2H]+H+;231.0702:[C13H8O4+2H]+H+;231.091:[C13H15NO3-2H]+;239.0388:[C14H8O4-H]+;261.129:[C15H16NO3+2H]+H+;265.0738:[C16H11NO3]+;267.0502:[C15H8NO4]+H+;267.09:[C16H11NO3+H]+H+;273.1015:[C15H16NO4-H]+;283.0831:[C16H11NO4+H]+H+;285.1019:[C16H15NO4]+;293.0694:[C17H12NO4-H]+;294.0711:[C17H13NO4-H]+;295.1588:[C19H19NO2+H]+H+;297.1003:[C17H13NO4+H]+H+;305.1408:[C20H20NO2-H]+;312.0839:[C17H16NO5-2H]+;323.1546:[C20H20NO3]+H+;329.0886:[C17H13NO6+H]+H+;349.1308:[C21H20NO4-H]+;350.133:[C21H20NO4]+;367.1422:[C21H20NO5]+H+;368.146:[C21H20NO5+H]+H+ UHFFFAOYSA KEEVAKDTDRFWQI 594.0374327943791 169.0161_19.1;185.0106_19.5;187.0277_18.2;193.054_19.5;195.0685_23.0;197.0514_17.4;199.026_17.8;199.0628_22.2;205.0685_20.4;211.0284_95.6;225.0794_26.1;227.0234_17.8;229.0739_17.8;231.0702_60.8;231.091_22.2;239.0388_21.3;261.129_42.1;265.0738_34.7;267.0502_23.5;267.09_108.6;273.1015_38.7;283.0831_32.6;285.1019_35.6;293.0694_91.2;294.0711_26.1;295.1588_27.8;297.1003_19.5;305.1408_23.0;312.0839_20.0;323.1546_52.1;329.0886_24.3;349.1308_247.6;350.133_52.1;367.1422_999.0;368.146_147.7 35 64 791 791_CNP0337002 0.7874020307363664 0.860441444916136 InChI=1S/C19H22O9/c1-7-4-10(21)28-15(7)17(3)5-9-18(6-20)13(17)12(23)11(22)8(2)19(18,26)14(24)16(25)27-9/h4,8-9,14-15,20,23-24,26H,5-6H2,1-3H3 2032.0;1656.0;1504.0;1504.0;1504.0;1404.0;1404.0;1504.0;1656.0;1656.0;1756.0;1256.0;1056.0;1144.0;1492.0;1256.0;696.0;1244.0;796.0;1144.0;696.0;896.0;1156.0;1056.0;1604.0;348.0;1428.0;1056.0;1056.0;1404.0;1144.0;808.0;708.0;696.0;796.0 2 187.0277:[C]([C])(C([C][O])=O)[C]([C](C(=O)[O])[O])[O];193.054:[C]([C])[C]([C]([C])[C]=C([C]=O)[O])OC([C])=O;195.0685:[C]1([C])C(C(=[C]C([C][O])([C][C])[C]1[O])[O])=O;197.0514:[C]1([C])C(C(=[C]C([C][O])([C][O])[C]1[O])[O])=O;199.026:[C]([C])(C(C(=[C])[O])=O)[C]([C](C(=O)[O])[O])[O];199.0628:[C]1([C])C(C(=[C]C([C][O])([C][O])[C]1[O])[O])=O;211.1001:C1([C])=[C]C(=O)O[C]1[C]([C])[C][C]([C][C][O])[O];219.0707:C1([C])=[C]C(=O)O[C]1C([C])([C][C])[C]=C([C]=O)[O];225.0794:[C]([C])[C]([C]([C])[C][C]OC([C][O])=O)OC([C])=O;229.0739:[C]([C])([C]=O)C1([C](C(=O)O[C]([C])[C]1[C][O])[O])[O];231.091:[C]([C])([C]=O)C1([C](C(=O)O[C]([C])[C]1[C][O])[O])[O];237.0787:[C]1([C])C(C(=C2[C]([C])[C][C](C2([C][O])[C]1[O])[O])[O])=O;239.0953:[C]1([C])C(C(=C2[C]([C])[C][C](C2([C][O])[C]1[O])[O])[O])=O;243.0909:[C]12[C][C]([C])C(=[C][O])C1([C][O])[C]([C](C(=O)O2)[O])[O];249.0791:C1([C])=[C]C(=O)O[C]1C([C])([C])C(=C([C]=O)[O])[C][C][O];255.0882:[C]1([C])C(C(=[C]C2([C])[C]([C])OC([C](C12[O])[O])=O)[O])=O;265.0738:[C]1([C])C(C(=C2[C]([C])[C][C]3[C]2C1([C](C(=O)O3)[O])[O])[O])=O;267.0502:[C]12[C][C]([C])C(=C([C]=O)[O])C1([C][O])[C]([C](C(=O)O2)[O])[O];267.09:[C]1([C])C(C(=C2[C]([C])[C][C]3[C]2C1([C](C(=O)O3)[O])[O])[O])=O;271.118:[C]([C])C1([C](C(=O)O[C]2[C][C]([C])C(=[C][O])C21[C][O])[O])[O];283.0831:[C]12[C][C]([C])C3=C(C([C]C([C](C(=O)O1)[O])(C23[C][O])[O])=O)[O];285.1019:[C]12[C][C]([C])C3=C(C([C]C([C](C(=O)O1)[O])(C23[C][O])[O])=O)[O];293.0694:[C]1([C])C(C(=C2C([C])([C][C]3[C]2C1([C](C(=O)O3)[O])[O])[C][O])[O])=O;294.0711:[C]1([C])C(C(=C2C([C])([C][C]3[C]2C1([C](C(=O)O3)[O])[O])[C][O])[O])=O;295.1588:C1([C])=[C]C(=O)O[C]1C2([C])[C][C]C([C][O])(C2=[C][O])[C]([C][C])[O];297.1003:[C]1([C])C(C(=C2[C]([C])[C][C]3C2([C][O])C1([C](C(=O)O3)[O])[O])[O])=O;305.1408:C([C])(=[C][C]=O)[C]C1([C])[C][C]C2([C][O])C1=C(C([C]([C])[C]2[O])=O)[O];311.0785:[C]12[C]C([C])(C3=C(C([C]C([C](C(=O)O1)[O])(C23[C][O])[O])=O)[O])[C][O];312.0839:[C]12[C]C([C])(C3=C(C([C]C([C](C(=O)O1)[O])(C23[C][O])[O])=O)[O])[C][O];323.1546:C1([C])=[C]C(=O)O[C]1C2([C])[C][C]C([C][O])(C2=[C][O])C([C][C])([C][O])[O];333.0476:C1([C])=[C]C(=O)O[C]1C2([C])[C][C]3[C](C2=C([C]=O)[O])[C]([C](C(=O)O3)[O])[O];349.1308:C([C])(=[C])[C]C1([C])[C][C]2C3([C][O])C1=C(C([C]([C])C3([C](C(=O)O2)[O])[O])=O)[O];350.133:C([C])(=[C])[C]C1([C])[C][C]2C3([C][O])C1=C(C([C]([C])C3([C](C(=O)O2)[O])[O])=O)[O];367.1422:C1([C])=[C]C(=O)O[C]1C2([C])[C][C]3C([C][O])(C2=[C][O])C([C][C])([C](C(=O)O3)[O])[O];368.146:C1([C])=[C]C(=O)O[C]1C2([C])[C][C]3C([C][O])(C2=[C][O])C([C][C])([C](C(=O)O3)[O])[O] 394.12638228399993 CNP0399338 C19H22O9 187.0277:[C7H8O6-H]+;193.054:[C10H9O4]+;195.0685:[C10H12O4-H]+;197.0514:[C9H10O5-H]+;199.026:[C8H8O6-H]+;199.0628:[C9H10O5]+H+;211.1001:[C11H14O4]+H+;219.0707:[C12H12O4-H]+;225.0794:[C11H13O5]+;229.0739:[C10H13O6]+;231.091:[C10H13O6+H]+H+;237.0787:[C12H15O5-2H]+;239.0953:[C12H15O5]+;243.0909:[C11H13O6+H]+H+;249.0791:[C13H14O5-H]+;255.0882:[C12H12O6+2H]+H+;265.0738:[C13H13O6]+;267.0502:[C12H13O7-2H]+;267.09:[C13H13O6+H]+H+;271.118:[C13H17O6+H]+H+;283.0831:[C13H14O7]+H+;285.1019:[C13H14O7+2H]+H+;293.0694:[C14H14O7-H]+;294.0711:[C14H14O7]+;295.1588:[C16H20O5+2H]+H+;297.1003:[C14H17O7]+;305.1408:[C17H20O5]+H+;311.0785:[C14H15O8]+;312.0839:[C14H15O8]+H+;323.1546:[C17H22O6]+H+;333.0476:[C16H14O8-H]+;349.1308:[C18H22O7-H]+;350.133:[C18H22O7]+;367.1422:[C18H22O8]+H+;368.146:[C18H22O8+H]+H+ UHFFFAOYSA KFTXUZYEPRMYJV 593.8318918519966 187.0277_18.2;193.054_19.5;195.0685_23.0;197.0514_17.4;199.026_17.8;199.0628_22.2;211.1001_18.7;219.0707_32.6;225.0794_26.1;229.0739_17.8;231.091_22.2;237.0787_22.2;239.0953_27.4;243.0909_23.9;249.0791_65.2;255.0882_31.7;265.0738_34.7;267.0502_23.5;267.09_108.6;271.118_19.5;283.0831_32.6;285.1019_35.6;293.0694_91.2;294.0711_26.1;295.1588_27.8;297.1003_19.5;305.1408_23.0;311.0785_91.2;312.0839_20.0;323.1546_52.1;333.0476_30.0;349.1308_247.6;350.133_52.1;367.1422_999.0;368.146_147.7 35 64 791 791_CNP0399338 0.9681629791488153 0.8593059395104525 InChI=1S/C20H18N4O5/c1-27-15-6-11(4-5-14(15)25)9-22-24-10-21-18-12-7-16(28-2)17(29-3)8-13(12)23-19(18)20(24)26/h4-10,23,25H,1-3H3 1170.0;1213.0;1213.0;1013.0;653.0;1977.0;2448.0;1213.0;970.0;710.0;623.0;653.0;2548.0;723.0;710.0;610.0;1106.0;2448.0;2648.0;1001.0;1091.0;1584.0;1584.0;1784.0;2077.0;448.0;1224.0;1324.0;1584.0;1324.0;1224.0;1834.0;1834.0;2241.0;1013.0;1113.0;653.0;753.0;710.0 2 169.0161:c12[c][c]c([c]c1nc([c]2)c=O)O[C];175.0072:[c]1[c]c([c]c(c1[O])[O])[C]=Nnc=O;185.0106:[c]1[c]c([c][c]c1[O])[C]=Nn([c][n])c=O;187.0277:[c]1[c]c([c][c]c1[O])[C]=Nn([c][n])c=O;193.054:[c]1[c]c([c]c(c1[O])O[C])[C]=Nnc=O;195.0685:[c]([c]c([c][O])O[C])[C]=Nn([c][n])c=O;197.0514:[c]([c])[C]=Nn1[c]nc2[c]c([c])nc2c1=O;199.026:[c]1[c]c([c]c([c]1)O[C])[C]=Nn([c][n])c=O;199.0628:c12[c][c]c([c]c1nc(c2n[c])c=O)O[C];205.0685:c12[c]c(c([c]c1nc([c]2)c=O)O[C])O[C];211.0284:c12[c][c]c([c]c1nc3c2n[c]nc3=O)O[C];219.0707:[c]1[c]c([c]c(c1[O])O[C])[C]=Nn([c][n])c=O;225.0794:c([c])([c])[C]=Nn1[c]nc2c([c])c([c])nc2c1=O;227.0234:c12[c]c(c([c]c1nc3c2n[c]nc3=O)O[C])[O];229.0739:c12[c]c(c([c]c1nc(c2n[c])c=O)O[C])O[C];231.0702:c12[c]c(c([c]c1nc(c2n[c])c=O)O[C])O[C];231.091:c12[c]c(c([c]c1nc3c2n[c]n[c]3)O[C])O[C];237.0787:[c][c]c([c])[C]=Nn1[c]nc2c([c])c([c])nc2c1=O;239.0953:[c][c]c([c])[C]=Nn1[c]nc2c([c])c([c])nc2c1=O;243.0909:c12[c]c(c([c]c1n[c]c2n[c]nN=[C])O[C])O[C];255.0882:c12[c]c(c([c]c1nc3c2n[c]n([c]3)N=[C])O[C])O[C];265.0738:[c]([c])[C]=Nn1[c]nc2c3[c][c]c([c]c3nc2c1=O)O[C];267.0502:[c]1[c]c([c]c(c1[O])[O])[C]=Nn2[c]nc3[c][c]nc3c2=O;267.09:[c]([c])[C]=Nn1[c]nc2c3[c][c]c([c]c3nc2c1=O)O[C];271.118:[c]([c])[C]=Nn[c]nc1c2[c]c(c([c]c2n[c]1)O[C])O[C];273.1015:c12[c]c(c([c]c1nc3c2n[c]n(c3=O)N=[C])O[C])O[C];283.0831:[c][C]=Nn1[c]nc2c3[c]c(c([c]c3nc2c1=O)O[C])O[C];285.1019:[c][C]=Nn1[c]nc2c3[c]c(c([c]c3nc2c1=O)O[C])O[C];293.0694:[c]1[c]c([c]c(c1[O])[O])[C]=Nn2[c]nc3c([c])c([c])nc3c2=O;294.0711:[c]1[c]c([c]c(c1[O])O[C])[C]=Nn2[c]nc3[c]c([c])nc3c2=O;297.1003:[c]([c])[C]=Nn1[c]nc2c3[c]c(c([c]c3nc2c1=O)O[C])O[C];311.0785:[c]([c][c][C]=Nnc(c1[c]c2[c]c(c([c]c2n1)O[C])O[C])=O)[c][O];312.0839:[c]([c][c]O[C])[C]=Nnc(c1[c]c2[c]c(c([c]c2n1)O[C])O[C])=O;329.0886:[c]1[c]c([c]c(c1[O])O[C])[C]=Nnc([c]n[c][c]c([c]O[C])O[C])=O;349.1308:[c]1[c]c([c]c([c]1)O[C])[C]=Nn[c]nc2c3[c]c(c([c]c3n[c]2)O[C])O[C];350.133:[c]1[c]c([c]c([c]1)O[C])[C]=Nn[c]nc2c3[c]c(c([c]c3n[c]2)O[C])O[C];367.1422:[c]1[c]c([c]c(c1[O])O[C])[C]=Nn[c]nc2c3[c]c(c([c]c3n[c]2)O[C])O[C];368.146:[c]1[c]c([c]c(c1[O])O[C])[C]=Nn[c]nc2c3[c]c(c([c]c3n[c]2)O[C])O[C];369.1459:[c]1[c]c([c]c(c1[O])O[C])[C]=Nnc(c2[c]c3[c]c(c([c]c3n2)O[C])O[C])=O 394.1277196759999 CNP0277833 C20H18N4O5 169.0161:[C10H5NO2-2H]+;175.0072:[C8H5N2O3-2H]+;185.0106:[C9H5N3O2-2H]+;187.0277:[C9H5N3O2]+;193.054:[C9H8N2O3]+H+;195.0685:[C8H7N3O3+H]+H+;197.0514:[C10H5N4O]+;199.026:[C10H7N3O2-2H]+;199.0628:[C11H6N2O2]+H+;205.0685:[C11H9NO3+H]+H+;211.0284:[C11H6N3O2-H]+;219.0707:[C10H9N3O3]+;225.0794:[C12H7N4O+H]+H+;227.0234:[C11H7N3O3-2H]+;229.0739:[C12H10N2O3-H]+;231.0702:[C12H10N2O3]+H+;231.091:[C12H10N3O2+2H]+H+;237.0787:[C13H8N4O]+H+;239.0953:[C13H8N4O+2H]+H+;243.0909:[C12H11N4O2]+;255.0882:[C13H11N4O2]+;265.0738:[C14H8N4O2]+H+;267.0502:[C13H7N4O3]+;267.09:[C14H8N4O2+2H]+H+;271.118:[C14H12N4O2+2H]+H+;273.1015:[C13H11N4O3+H]+H+;283.0831:[C14H11N4O3]+;285.1019:[C14H11N4O3+H]+H+;293.0694:[C15H9N4O3]+;294.0711:[C15H11N4O3-H]+;297.1003:[C15H12N4O3]+H+;311.0785:[C16H13N3O4]+;312.0839:[C16H14N3O4]+;329.0886:[C16H16N3O5-H]+;349.1308:[C19H16N4O3]+H+;350.133:[C19H16N4O3+H]+H+;367.1422:[C19H18N4O4]+H+;368.146:[C19H18N4O4+H]+H+;369.1459:[C19H17N3O5+H]+H+ UHFFFAOYSA DDHHWMYAORHJJZ 593.0482251338844 169.0161_19.1;175.0072_60.8;185.0106_19.5;187.0277_18.2;193.054_19.5;195.0685_23.0;197.0514_17.4;199.026_17.8;199.0628_22.2;205.0685_20.4;211.0284_95.6;219.0707_32.6;225.0794_26.1;227.0234_17.8;229.0739_17.8;231.0702_60.8;231.091_22.2;237.0787_22.2;239.0953_27.4;243.0909_23.9;255.0882_31.7;265.0738_34.7;267.0502_23.5;267.09_108.6;271.118_19.5;273.1015_38.7;283.0831_32.6;285.1019_35.6;293.0694_91.2;294.0711_26.1;297.1003_19.5;311.0785_91.2;312.0839_20.0;329.0886_24.3;349.1308_247.6;350.133_52.1;367.1422_999.0;368.146_147.7;369.1459_28.2 39 64 791 791_CNP0277833 0.7776367149372617 0.858576283875944 InChI=1S/C22H21NO6/c1-13-10-20(24)29-19-12-16(8-9-17(13)19)28-14(2)21(25)23-18(22(26)27)11-15-6-4-3-5-7-15/h3-10,12,14,18H,11H2,1-2H3,(H,23,25)(H,26,27)/p-1 796.0;1409.0;1213.0;708.0;1161.0;1772.0;665.0;613.0;765.0;1672.0;1584.0;1584.0;1684.0;1584.0;796.0;1572.0;708.0;1324.0;1256.0;1156.0;1156.0;1056.0;1056.0;1056.0;1256.0;1224.0;348.0;448.0;708.0;808.0 2 187.0277:[c]1[c]c([c]c2c1[c][c]c(=O)o2)O[C][C];193.054:[c]1[c]c([c]c([c]1)oc=O)O[C]([C])[C][O-];199.0628:[c]1[c]c([c][c]c1c([C])[c])O[C]([C])C(=[N])[O-];205.0685:[c]1[c][c][c]c([c]1)[C][C](C(=O)[O])N=C([C])[O-];219.0707:[c]1[c]c([c]c2c1[c][c]c(=O)o2)O[C]([C])[C][O-];225.0794:[c]1[c][c][c]c([c]1)[C][C]N=C([C]([C])Oc([c])[c])[O-];229.0739:[c]1[c]c([c]c2c1c([C])[c]c(=O)o2)O[C]([C])[C]=[N];231.0702:[c]1[c]c([c]c2c1c([C])[c]c(=O)o2)O[C]([C])[C][O-];231.091:[c]1[c]c([c]c2c1c([C])[c]c(=O)o2)O[C]([C])[C]=[N];239.0953:[c]1[c][c][c]c([c]1)[C][C]N=C([C]([C])Oc([c][c])[c])[O-];243.0909:[c]1[c][c][c]c([c]1)[C][C]([C]=O)N=C([C]([C])O[c][c])[O-];255.0882:[c]1[c][c][c]c([c]1)[C][C]([C]=O)N=C([C]([C])Oc([c])[c])[O-];267.09:[c]1[c][c][c]c([c]1)[C][C]([C]=O)N=C([C]([C])Oc([c][c])[c])[O-];271.118:[c]1[c][c][c]c([c]1)[C][C](C(=O)[O])N=[C][C]([C])Oc([c][c])[c];273.1015:[c]1[c]c([c]c2c1c([C])[c]c(=O)o2)O[C]([C])C(=N[C][C])[O-];283.0831:[c]1[c]c([c]c2c1c([C])[c]c(=O)o2)O[C]([C])C(=N[C][C][c])[O-];285.0648:[c]1[c]c([c]c2c1c([C])[c]c(=O)o2)O[C]([C])C(=N[C][C]=O)[O-];285.1019:[c]1[c][c][c]c([c]1)[C][C](C(=O)[O])N=C([C]([C])Oc([c][c])[c])[O-];293.0694:[c]1[c][c][c]c([c]1)[C][C](C(=O)[O])N=C([C]Oc2[c][c][c][c][c]2)[O-];294.0711:[c]1[c][c][c]c([c]1)[C][C](C(=O)[O])N=C([C]Oc2[c][c][c][c][c]2)[O-];297.1003:[c]1[c][c][c]c([c]1)[C][C](C(=O)[O])N=C([C]Oc2[c][c][c][c][c]2)[O-];305.1408:[c]1[c][c][c]c([c]1)[C][C]N=C([C]([C])Oc2[c][c]c(c([C])[c])[c][c]2)[O-];311.0785:[c]1[c][c][c]c([c]1)[C][C](C(=O)[O])N=C([C]Oc2[c][c][c]c([c]2)o)[O-];312.0839:[c]1[c][c][c]c([c]1)[C][C](C(=O)[O])N=C([C]Oc2[c][c][c]c([c]2)o)[O-];323.1546:[c]1[c][c][c]c([c]1)[C][C]N=C([C]([C])Oc2[c][c]c(c([C])[c])c([c]2)o)[O-];329.0886:[c]1[c]c([c]c2c1c([C])[c]c(=O)o2)O[C]([C])C(=N[C]([C][c])C(=O)[O])[O-];349.1308:[c]1[c][c][c]c([c]1)[C][C]N=C([C]([C])Oc2[c][c]c3c([C])[c]c(=O)oc3[c]2)[O-];350.133:[c]1[c][c][c]c([c]1)[C][C]N=C([C]([C])Oc2[c][c]c3c([C])[c]c(=O)oc3[c]2)[O-];367.1422:[c]1[c][c][c]c([c]1)[C][C](C(=O)[O])N=C([C]([C])Oc2[c][c]c(c([C])[c])c([c]2)o)[O-];368.146:[c]1[c][c][c]c([c]1)[C][C](C(=O)[O])N=C([C]([C])Oc2[c][c]c(c([C])[c])c([c]2)o)[O-] 394.12961093991 CNP0045102 C22H20NO6- 187.0277:[C11H8O3-H]+;193.054:[C10H7O4+H]+H+;199.0628:[C12H11NO2-2H]+;205.0685:[C11H10NO3]+H+;219.0707:[C12H8O4+2H]+H+;225.0794:[C14H13NO2-2H]+;229.0739:[C13H11NO3]+;231.0702:[C13H11O4]+;231.091:[C13H11NO3+H]+H+;239.0953:[C15H14NO2-H]+;243.0909:[C14H12NO3]+H+;255.0882:[C15H13NO3]+;267.09:[C16H14NO3-H]+;271.118:[C16H16NO3]+H+;273.1015:[C15H13NO4+H]+H+;283.0831:[C16H13NO4]+;285.0648:[C15H11NO5]+;285.1019:[C16H16NO4-H]+;293.0694:[C17H13NO4-2H]+;294.0711:[C17H13NO4-H]+;297.1003:[C17H13NO4+H]+H+;305.1408:[C20H18NO2]+H+;311.0785:[C17H13NO5]+;312.0839:[C17H13NO5]+H+;323.1546:[C20H18NO3+2H]+H+;329.0886:[C17H15NO6]+;349.1308:[C21H18NO4]+H+;350.133:[C21H18NO4+H]+H+;367.1422:[C21H20NO5]+H+;368.146:[C21H20NO5+H]+H+ UHFFFAOYSA AQQSKAPNJWFLNT 592.5446547998416 187.0277_18.2;193.054_19.5;199.0628_22.2;205.0685_20.4;219.0707_32.6;225.0794_26.1;229.0739_17.8;231.0702_60.8;231.091_22.2;239.0953_27.4;243.0909_23.9;255.0882_31.7;267.09_108.6;271.118_19.5;273.1015_38.7;283.0831_32.6;285.0648_20.4;285.1019_35.6;293.0694_91.2;294.0711_26.1;297.1003_19.5;305.1408_23.0;311.0785_91.2;312.0839_20.0;323.1546_52.1;329.0886_24.3;349.1308_247.6;350.133_52.1;367.1422_999.0;368.146_147.7 30 64 791 791_CNP0045102 0.7880794036757023 0.8530925474174738 InChI=1S/C22H21NO6/c1-3-14-10-16-13(2)9-20(25)29-18(16)11-17(14)28-12-19(24)23-21(22(26)27)15-7-5-4-6-8-15/h4-11,21H,3,12H2,1-2H3,(H,23,24)(H,26,27)/p-1 796.0;1937.0;1784.0;1268.0;1684.0;1161.0;1772.0;973.0;961.0;1013.0;1672.0;665.0;1584.0;1684.0;1584.0;796.0;1156.0;2132.0;1324.0;1256.0;1156.0;1156.0;1056.0;1056.0;1056.0;1256.0;1224.0;348.0;448.0;708.0;808.0 2 187.0277:c1([C])[c]c(=O)oc2[c]c([c][c]c12)O[C];193.054:c1([C])[c]c(=O)oc([c][c]O[C][C][O-])[c]1;199.026:[c]1[c][c][c]c([c]1)[C]([C]=O)N=C([C]O[c])[O-];199.0628:[C]([C])c1[c]c(c([C])[c]c=O)[c][c]c1O[C];205.0685:[c]1[c][c][c]c([c]1)[C](C(=O)[O])N=[C][C]O[c];219.0707:c1([C])[c]c(=O)oc2[c]c([c][c]c12)O[C][C][O-];225.0794:[C]([C])[c]c([c])O[C]C(=N[C]c1[c][c][c][c][c]1)[O-];229.0739:[C]([C])c1[c]c2c([C])[c]c(=O)oc2[c]c1O[C][C];231.0702:c1([C])[c]c(=O)oc2[c]c(c([C])[c]c12)O[C][C][O-];231.091:[C]([C])c1[c]c(c([C])[c])c([c]c1O[C]C(=[N])[O-])o;239.0953:[C]([C])c([c])c([c])O[C]C(=N[C]c1[c][c][c][c][c]1)[O-];243.0909:[C]([C])c1[c]c2c([C])[c]c(=O)oc2[c]c1O[C][C]=[N];255.0882:[C]([C])[c]c([c])O[C]C(=N[C](c1[c][c][c][c][c]1)[C]=O)[O-];267.09:[C]([C])c([c])c([c])O[C]C(=N[C](c1[c][c][c][c][c]1)[C]=O)[O-];271.118:[C]([C])c([c])c([c])O[C][C]=N[C](c1[c][c][c][c][c]1)C(=O)[O];273.1015:[C]([C])c1[c]c2c([C])[c]c(=O)oc2[c]c1O[C]C(=N[C])[O-];283.0831:[c]1[c][c][c]c([c]1)[C](C(=O)[O])N=C([C]Oc2[c][c][c][c][c]2)[O-];285.0648:[C]([C])c1[c][c]c([c]c1O[C]C(=N[C]([c][c][c])C(=O)[O])[O-])o;285.1019:[C]([C])c([c])c([c])O[C]C(=N[C](c1[c][c][c][c][c]1)C(=O)[O])[O-];293.0694:[c]1[c][c][c]c([c]1)[C](C(=O)[O])N=C([C]Oc2[c][c][c][c]c2[C])[O-];294.0711:[c]1[c][c][c]c([c]1)[C](C(=O)[O])N=C([C]Oc2[c][c][c][c]c2[C])[O-];297.1003:[c]1[c][c][c]c([c]1)[C](C(=O)[O])N=C([C]Oc2[c][c][c][c]c2[C])[O-];305.1408:[C]([C])c1[c]c(c([C])[c])[c][c]c1O[C]C(=N[C]c2[c][c][c][c][c]2)[O-];311.0785:[c]1[c][c][c]c([c]1)[C](C(=O)[O])N=C([C]Oc2[c]c([c][c]c2[C])o)[O-];312.0839:[c]1[c][c][c]c([c]1)[C](C(=O)[O])N=C([C]Oc2[c]c([c][c]c2[C])o)[O-];323.1546:[C]([C])c1[c]c(c([C])[c])c([c]c1O[C]C(=N[C]c2[c][c][c][c][c]2)[O-])o;329.0886:[C]([C])c1[c]c2c([C])[c]c(=O)oc2[c]c1O[C]C(=N[C]([c])C(=O)[O])[O-];349.1308:[C]([C])c1[c]c2c([C])[c]c(=O)oc2[c]c1O[C]C(=N[C]c3[c][c][c][c][c]3)[O-];350.133:[C]([C])c1[c]c2c([C])[c]c(=O)oc2[c]c1O[C]C(=N[C]c3[c][c][c][c][c]3)[O-];367.1422:[C]([C])c1[c]c(c([C])[c])c([c]c1O[C]C(=N[C](c2[c][c][c][c][c]2)C(=O)[O])[O-])o;368.146:[C]([C])c1[c]c(c([C])[c])c([c]c1O[C]C(=N[C](c2[c][c][c][c][c]2)C(=O)[O])[O-])o 394.12961093991 CNP0059989 C22H20NO6- 187.0277:[C11H8O3-H]+;193.054:[C10H7O4+H]+H+;199.026:[C11H7NO3-2H]+;199.0628:[C13H13O2-2H]+;205.0685:[C11H9NO3+H]+H+;219.0707:[C12H8O4+2H]+H+;225.0794:[C14H13NO2-2H]+;229.0739:[C14H13O3]+;231.0702:[C13H10O4]+H+;231.091:[C13H13NO3]+;239.0953:[C15H14NO2-H]+;243.0909:[C14H13NO3]+;255.0882:[C15H13NO3]+;267.09:[C16H14NO3-H]+;271.118:[C16H16NO3]+H+;273.1015:[C15H13NO4+H]+H+;283.0831:[C16H11NO4+H]+H+;285.0648:[C15H13NO5-2H]+;285.1019:[C16H16NO4-H]+;293.0694:[C17H13NO4-2H]+;294.0711:[C17H13NO4-H]+;297.1003:[C17H13NO4+H]+H+;305.1408:[C20H18NO2]+H+;311.0785:[C17H13NO5]+;312.0839:[C17H13NO5]+H+;323.1546:[C20H18NO3+2H]+H+;329.0886:[C17H15NO6]+;349.1308:[C21H18NO4]+H+;350.133:[C21H18NO4+H]+H+;367.1422:[C21H20NO5]+H+;368.146:[C21H20NO5+H]+H+ UHFFFAOYSA QUYWHDBFNWGGHF 588.7600653721804 187.0277_18.2;193.054_19.5;199.026_17.8;199.0628_22.2;205.0685_20.4;219.0707_32.6;225.0794_26.1;229.0739_17.8;231.0702_60.8;231.091_22.2;239.0953_27.4;243.0909_23.9;255.0882_31.7;267.09_108.6;271.118_19.5;273.1015_38.7;283.0831_32.6;285.0648_20.4;285.1019_35.6;293.0694_91.2;294.0711_26.1;297.1003_19.5;305.1408_23.0;311.0785_91.2;312.0839_20.0;323.1546_52.1;329.0886_24.3;349.1308_247.6;350.133_52.1;367.1422_999.0;368.146_147.7 31 64 791 791_CNP0059989 0.7844928135498922 0.8433154731045995 InChI=1S/C19H22O9/c1-8(21)3-10-5-11(6-13-15(10)12(22)4-9(2)26-13)27-19-18(25)17(24)16(23)14(7-20)28-19/h4-6,14,16-20,23-25H,3,7H2,1-2H3 2132.0;1256.0;808.0;1168.0;2020.0;1280.0;808.0;1080.0;1224.0;908.0;2020.0;1256.0;1451.0;360.0;1572.0;2020.0;1572.0;1044.0;1144.0;1156.0;1156.0;1256.0;1056.0;1784.0;1224.0;1056.0;1056.0;1156.0;1056.0;1056.0;1156.0;1056.0;1056.0;1256.0;1056.0;1156.0;696.0;796.0 2 176.0089:c1([C])[c]c([c]c([c][c]O[C][O])o1)=O;185.0106:c1([C])[c]c(c2[c][c]c([c]c2o1)O[C])=O;187.0277:c1([C])[c]c(c2c([C])[c]c([c]c2o1)[O])=O;193.054:C([C])([C]c1[c]c([c]c(c1c=O)o)[O])=O;195.0685:C([C])([C][c][c]c([c])O[C]O[C][C][O])=O;197.0514:C([C])([C]c1[c][c][c][c]c1c([c][c][C])=O)=O;199.026:[C]([C]c1[c][c][c]c2c1c([c]c([C])o2)=O)=O;199.0628:C([C])([C]c1[c][c][c][c]c1c([c][c][C])=O)=O;205.0685:[c]([c])O[C]1[C]([C]([C]([C]([C][O])O1)[O])[O])[O];219.0707:[C]([C]c1[c]c([c]c2c1c([c]c([C])o2)=O)[O])=O;225.0794:C([C])([C][c][c]c([c])O[C]([C][O])O[C][C][O])=O;227.0234:[C]([C]c1[c]c([c]c2c1c([c]c([C])o2)=O)O[C])=O;229.0739:[C]([C])[C]c1[c]c([c]c2c1c([c]c([C])o2)=O)O[C];231.0702:C([C])([C]c1[c]c([c]c2c1c([c]c([C])o2)=O)[O])=O;231.091:[c]([C])[c][c]O[C]1[C]([C]([C]([C]([C][O])O1)[O])[O])[O];237.0787:c1([C])[c]c([c]c([c]c([c])O[C]O[C][C][O])o1)=O;243.0909:[c]([C])[c]c([c])O[C]1[C]([C]([C]([C]([C][O])O1)[O])[O])[O];247.066:c1([C])[c]c(c2[c][c]c([c]c2o1)O[C]O[C][C][O])=O;249.0791:c1([C])[c]c(c2[c][c]c([c]c2o1)O[C]O[C][C][O])=O;255.0882:[c]1[c]c([c][c][c]1)O[C]2[C]([C]([C]([C]([C][O])O2)[O])[O])[O];265.0738:c1([C])[c]c(c2[c][c]c([c]c2o1)O[C]([C]([C][O])[O])[O])=O;267.0502:[c]1[c]c([c]c([c]1)o)O[C]2[C]([C]([C]([C]([C][O])O2)[O])[O])[O];267.09:c1([C])[c]c([c][c][c]1)O[C]2[C]([C]([C]([C]([C][O])O2)[O])[O])[O];271.118:C([C])([C][c][c]c([c])O[C]1[C]([C]([C]([C]([C])O1)[O])[O])[O])=O;273.1015:C([C])([C][c][c][c]O[C]1[C]([C]([C]([C]([C][O])O1)[O])[O])[O])=O;283.0831:c1([C])[c]c([c]c([c]1)o)O[C]2[C]([C]([C]([C]([C][O])O2)[O])[O])[O];285.0648:C([C])([C]c1[c]c([c]c2c1c([c]c([C])o2)=O)O[C]O[C][C])=O;285.1019:c1([C])[c]c([c]c([c]1)o)O[C]2[C]([C]([C]([C]([C][O])O2)[O])[O])[O];293.0694:c1([C])[c]c(c2[c][c]c([c]c2o1)O[C]([C]([C]([C][O])[O])[O])[O])=O;294.0711:c1([C])[c]c(c2[c][c]c([c]c2o1)O[C]([C]([C]([C][O])[O])[O])[O])=O;297.1003:[C]([C]c1[c]c([c][c][c]1)O[C]2[C]([C]([C]([C]([C][O])O2)[O])[O])[O])=O;311.0785:[C]([C]c1[c]c([c]c([c]1)o)O[C]2[C]([C]([C]([C]([C][O])O2)[O])[O])[O])=O;312.0839:[C]([C]c1[c]c([c]c([c]1)o)O[C]2[C]([C]([C]([C]([C][O])O2)[O])[O])[O])=O;333.0476:[C]([C]c1[c]c([c]c2c1c([c]c([C])o2)=O)O[C]([C]([C]([C][O])[O])[O])[O])=O;349.1308:C([C])([C]c1[c]c([c]c([c]1)oc([C])[c])O[C]2[C]([C]([C]([C]([C])O2)[O])[O])[O])=O;350.133:C([C])([C]c1[c]c([c]c([c]1)oc([C])[c])O[C]2[C]([C]([C]([C]([C])O2)[O])[O])[O])=O;367.1422:C([C])([C]c1[c]c([c]c([c]1)oc([C])[c])O[C]2[C]([C]([C]([C]([C][O])O2)[O])[O])[O])=O;368.146:C([C])([C]c1[c]c([c]c([c]1)oc([C])[c])O[C]2[C]([C]([C]([C]([C][O])O2)[O])[O])[O])=O 394.126382284 CNP0188639 C19H22O9 176.0089:[C9H6O4-2H]+;185.0106:[C11H7O3-2H]+;187.0277:[C11H8O3-H]+;193.054:[C10H7O4+H]+H+;195.0685:[C10H12O4-H]+;197.0514:[C13H11O2-2H]+;199.026:[C12H8O3-H]+;199.0628:[C13H11O2]+;205.0685:[C8H12O6]+H+;219.0707:[C12H8O4+2H]+H+;225.0794:[C11H14O5-H]+;227.0234:[C13H9O4-2H]+;229.0739:[C14H12O3]+H+;231.0702:[C13H11O4]+;231.091:[C10H14O6]+H+;237.0787:[C12H11O5+H]+H+;243.0909:[C11H15O6]+;247.066:[C13H11O5]+;249.0791:[C13H11O5+H]+H+;255.0882:[C12H13O6+H]+H+;265.0738:[C13H11O6+H]+H+;267.0502:[C12H13O7-2H]+;267.09:[C13H15O6]+;271.118:[C13H16O6+2H]+H+;273.1015:[C12H17O7]+;283.0831:[C13H15O7]+;285.0648:[C16H13O5]+;285.1019:[C13H15O7+H]+H+;293.0694:[C14H13O7]+;294.0711:[C14H13O7]+H+;297.1003:[C14H15O7+H]+H+;311.0785:[C14H15O8]+;312.0839:[C14H15O8]+H+;333.0476:[C16H15O8-2H]+;349.1308:[C18H20O7]+H+;350.133:[C18H20O7+H]+H+;367.1422:[C18H22O8]+H+;368.146:[C18H22O8+H]+H+ UHFFFAOYSA AJXNNNQYHIIHLY 582.0124376628277 176.0089_17.4;185.0106_19.5;187.0277_18.2;193.054_19.5;195.0685_23.0;197.0514_17.4;199.026_17.8;199.0628_22.2;205.0685_20.4;219.0707_32.6;225.0794_26.1;227.0234_17.8;229.0739_17.8;231.0702_60.8;231.091_22.2;237.0787_22.2;243.0909_23.9;247.066_18.7;249.0791_65.2;255.0882_31.7;265.0738_34.7;267.0502_23.5;267.09_108.6;271.118_19.5;273.1015_38.7;283.0831_32.6;285.0648_20.4;285.1019_35.6;293.0694_91.2;294.0711_26.1;297.1003_19.5;311.0785_91.2;312.0839_20.0;333.0476_30.0;349.1308_247.6;350.133_52.1;367.1422_999.0;368.146_147.7 38 64 791 791_CNP0188639 0.7851709453173619 0.8367894245860974 InChI=1S/C20H18N4O5/c1-11-16(23-24(22-11)13-7-5-4-6-8-13)19(25)21-17-15-12(10-29-20(15)26)9-14(27-2)18(17)28-3/h4-9H,10H2,1-3H3,(H,21,25) 865.0;2650.0;305.0;405.0;1672.0;1572.0;2346.0;2242.0;2142.0;1584.0;1918.0;1718.0;2448.0;1684.0;1584.0;1672.0;1481.0;1581.0;1941.0;1324.0;1784.0;2648.0;1584.0;1013.0;1672.0;665.0;1572.0;1572.0;1324.0;1324.0;1584.0;1584.0;1224.0;1785.0;808.0;708.0;708.0;808.0;2346.0 2 176.0089:c12[c]c(c([c]c1C(=O)O[C]2)O[C])[O];187.0277:[c]([C])[c]C(=N[c]c1c([c])[C]OC1=O)[O];193.054:c12[c]c(c([c]c1C(=O)O[C]2)O[C])O[C];195.0685:c12[c]c(c([c]c1C(=O)O[C]2)O[C])O[C];197.0514:[c]1[c][c][c]c([c]1)-n2n[c]c(C(=N[c])[O])n2;199.0628:[c]1[c][c][c]c([c]1)-n2n[c]c(C(=N[c])[O])n2;205.0685:[c]([C])c(C(=N[c]c1c([c])[C]OC1=O)[O])[n];211.1001:c([C])(c(C(=N[c]c([c]O[C])O[C])[O])[n])[n];219.0707:c([C])(c(C(=N[c]c1c([c])[C]OC1=O)[O])[n])[n];225.0794:[c]1[c][c][c]c([c]1)-n2nc([C])c(C(=N[c][c])[O])n2;229.0739:[c]([C])c(C(=Nc1[c][c][c]c(c1O[C])O[C])[O])[n];231.0702:[c]([C])c(C(=Nc1[c][c][c]c(c1O[C])O[C])[O])[n];231.091:[c]([c])c([c])-n1nc([C])c(C(=N[c][c]O[C])[O])n1;237.0787:[c]1[c][c][c]c([c]1)-n2nc([C])c([C]=N[c][c]O[C])n2;239.0953:[c]1[c][c][c]c([c]1)-n2nc([C])c([C]=N[c][c]O[C])n2;243.0909:[c]1[c][c][c]c([c]1)-n2n[c]c(C(=N[c][c]O[C])[O])n2;246.0374:c12[c]c(c(c(c1C(=O)O[C]2)N=C([c][n])[O])O[C])[O];247.066:c12[c]c(c(c(c1C(=O)O[C]2)N=[C][c][n])O[C])O[C];249.0791:c1([c]c(c(c(c1[C]=O)N=C([c][n])[O])O[C])O[C])[C];255.0882:[c]1[c][c][c]c([c]1)-n2nc([C])c(C(=N[c][c]O[C])[O])n2;265.0738:[c]1[c][c][c]c([c]1)-n2nc([C])c(C(=N[c]c([c])O[C])[O])n2;267.0502:[c]([c])c([c])-n1nc([C])c(C(=N[c]c2[c][C]OC2=O)[O])n1;267.09:[c]1[c][c][c]c([c]1)-n2nc([C])c(C(=N[c]c([c])O[C])[O])n2;273.1015:c1([C])c(C(=Nc2[c]c([c]c(c2O[C])O[C])[C])[O])nnn1;283.0831:[c]1[c][c][c]c([c]1)-n2n[c]c(C(=N[c]c([c]O[C])O[C])[O])n2;285.0648:c1([C])c(C(=Nc2c3c([c][c]c2O[C])[C]OC3=O)[O])nnn1;285.1019:[c]1[c][c][c]c([c]1)-n2n[c]c(C(=N[c]c([c]O[C])O[C])[O])n2;293.0694:[c]1[c][c][c]c([c]1)-n2n[c]c(C(=N[c]c3c([c])[C]OC3=O)[O])n2;294.0711:[c]1[c][c][c]c([c]1)-n2nc([C])c(C(=N[c]c3[c][C]OC3=O)[O])n2;297.1003:[c]1[c][c][c]c([c]1)-n2nc([C])c(C(=N[c]c3[c][C]OC3=O)[O])n2;311.0785:c1([C])c(C(=Nc2c3c([c][c]c2O[C])[C]OC3=O)[O])nn(-[c][c])n1;312.0839:c1([C])c([C]=Nc2c3c([c]c(c2O[C])O[C])[C]OC3=O)nn(-[c])n1;329.0886:c1([C])c(C(=Nc2c3c([c]c(c2O[C])O[C])[C]OC3=O)[O])nn(-[c])n1;333.0476:[c]1[c][c][c]c([c]1)-n([n])n[c]C(=Nc2c3c([c][c]c2O[C])[C]OC3=O)[O];349.1308:[c]1[c][c][c]c([c]1)-n2nc([C])c(C(=Nc3[c]c([c]c(c3O[C])O[C])[C])[O])n2;350.133:[c]1[c][c][c]c([c]1)-n2nc([C])c(C(=Nc3[c]c([c]c(c3O[C])O[C])[C])[O])n2;367.1422:[c]1[c][c][c]c([c]1)-n2nc([C])c(C(=Nc3[c]c([c]c(c3O[C])O[C])[C][O])[O])n2;368.146:[c]1[c][c][c]c([c]1)-n2nc([C])c(C(=Nc3[c]c([c]c(c3O[C])O[C])[C][O])[O])n2;369.1459:[c]([c])c([c][c])-nnc([c][C])C(=Nc1c2c([c]c(c1O[C])O[C])[C]OC2=O)[O] 394.127719676 CNP0040047 C20H18N4O5 176.0089:[C9H6O4-2H]+;187.0277:[C10H7NO3-2H]+;193.054:[C10H9O4]+;195.0685:[C10H9O4+H]+H+;197.0514:[C10H6N4O-H]+;199.0628:[C10H6N4O]+H+;205.0685:[C10H7N2O3+H]+H+;211.1001:[C9H10N3O3+2H]+H+;219.0707:[C10H7N3O3+H]+H+;225.0794:[C12H8N4O]+H+;229.0739:[C12H11N2O3-2H]+;231.0702:[C12H11N2O3]+;231.091:[C11H10N4O2]+H+;237.0787:[C13H10N4O-H]+;239.0953:[C13H10N4O]+H+;243.0909:[C12H9N4O2+H]+H+;246.0374:[C11H7N2O5-H]+;247.066:[C12H8N2O4+2H]+H+;249.0791:[C12H10N2O4+2H]+H+;255.0882:[C13H12N4O2-H]+;265.0738:[C14H11N4O2-2H]+;267.0502:[C13H9N4O3-2H]+;267.09:[C14H11N4O2]+;273.1015:[C13H13N4O3]+;283.0831:[C14H12N4O3-H]+;285.0648:[C13H9N4O4]+;285.1019:[C14H12N4O3]+H+;293.0694:[C15H9N4O3]+;294.0711:[C15H11N4O3-H]+;297.1003:[C15H11N4O3+H]+H+;311.0785:[C15H10N4O4]+H+;312.0839:[C15H11N4O4]+H+;329.0886:[C15H13N4O5]+;333.0476:[C17H11N4O4-2H]+;349.1308:[C19H18N4O3-H]+;350.133:[C19H18N4O3]+;367.1422:[C19H18N4O4]+H+;368.146:[C19H18N4O4+H]+H+;369.1459:[C19H17N3O5+H]+H+ UHFFFAOYSA KQIXOBKAGZBVGB 577.5084987127021 176.0089_17.4;187.0277_18.2;193.054_19.5;195.0685_23.0;197.0514_17.4;199.0628_22.2;205.0685_20.4;211.1001_18.7;219.0707_32.6;225.0794_26.1;229.0739_17.8;231.0702_60.8;231.091_22.2;237.0787_22.2;239.0953_27.4;243.0909_23.9;246.0374_18.7;247.066_18.7;249.0791_65.2;255.0882_31.7;265.0738_34.7;267.0502_23.5;267.09_108.6;273.1015_38.7;283.0831_32.6;285.0648_20.4;285.1019_35.6;293.0694_91.2;294.0711_26.1;297.1003_19.5;311.0785_91.2;312.0839_20.0;329.0886_24.3;333.0476_30.0;349.1308_247.6;350.133_52.1;367.1422_999.0;368.146_147.7;369.1459_28.2 39 64 791 791_CNP0040047 0.7665479409683641 0.8357622491172896 InChI=1S/C25H18N2O3/c28-25-16-6-2-1-5-15(16)24-23-22(17-7-3-4-8-19(17)26-23)18(12-27(24)25)14-9-10-20-21(11-14)30-13-29-20/h1-11,18,24,26H,12-13H2 2549.0;2020.0;2184.0;2141.0;2077.0;2020.0;1416.0;1877.0;1496.0;1573.0;1396.0;1516.0;1977.0;1201.0;1573.0;696.0;1291.0;1416.0;1516.0;1877.0;348.0;1573.0;1977.0;2145.0;1224.0;2144.0;1324.0;1616.0;2044.0;1944.0;1573.0;1877.0;720.0;820.0;653.0;753.0;2285.0 2 193.054:[c]1[c][c]c2c([c]1)C(N3[C][C]([c])[c][c][C]23)=O;195.0685:[c]1[c][c]c2c([c]1)C(N([C][C]c([c])[c])[C]2)=O;197.0514:[c][c][c][c][c][C]c1[c][c]c2c([c]1)O[C]O2;199.0628:[c]([c])[c][c][C]([C])c1[c][c]c2c([c]1)O[C]O2;205.0685:[c]1[c][c]c2c([c]1)nc3c2[C]([C][N][C]3)c([c])[c];211.1001:[c]1[c][c]c2c([c]1)C(N([C][C]c([c][c])[c])[C]2)=O;219.0707:[c]1[c][c]c2c([c]1)n[c]c2[C]c3[c][c]c([c][c]3)[O];225.0794:[c]1[c]c([c]c2c1O[C]O2)[C]([C])c3c([c])[c]n[c]3;229.0739:[c]1[c][c]c2c([c]1)[C][N][C]2c3[c]c4[c][c][c][c]c4n3;231.0702:[c]1[c][c]c2c([c]1)n[c]c2[C]([C])c3[c][c]c([c][c]3)[O];231.091:[c]1[c][c]c2c([c]1)[C][N][C]2c3[c]c4[c][c][c][c]c4n3;237.0787:[c]1[c][c]c2c([c]1)n[c]c2[C]c3[c][c]c(c([c]3)[O])[O];239.0953:[c]([c])c1[c]c([C]([C])c2[c][c]c3c([c]2)O[C]O3)[c]n1;243.0909:[c]1[c][c]c([c][c]1)[C]2c3c(c4[c][c][c][c]c4n3)[C][C][N]2;247.066:[c]1[c][c]c2c([c]1)n[c]c2[C]([C])c3[c][c]c(c([c]3)[O])[O];249.0791:[c]1[c][c]c2c([c]1)n[c]c2[C]c3[c][c]c4c([c]3)O[C]O4;255.0882:[c]1[c][c]c2c([c]1)[C]N3[C][C]c4c5[c][c][c][c]c5nc4[C]23;265.0738:[c]1[c][c]c2c([c]1)C(N([C][C]c3[c][c]c(c([c]3)[O])[O])[C]2)=O;267.09:[c]1[c][c]c2c([c]1)C(N([C][C]c3[c][c]c(c([c]3)[O])[O])[C]2)=O;271.118:[c]1[c][c]c([c][c]1)[C]2c3c(c4[c][c][c][c]c4n3)[C]([C][N]2)[c][c];273.1015:[c]1[c][c]c2c([c]1)C(N3[C][C]c4c5[c][c][c][c]c5nc4[C]23)=O;277.1474:[c]1[c][c]c2c([c]1)nc3c2[C]([C][N][C]3)c4[c][c][c]c([c]4)O[C];283.0831:[c]1[c][c]c2c([c]1)C([N][C]2c3c(c4[c][c][c][c]c4n3)[C][c][c])=O;285.0648:[c]1[c][c]c2c([c]1)C(N3[C][C](c4[c][c][c]c([c]4)O[C])[c][c][C]23)=O;285.1019:[c]1[c][c]c2c([c]1)C(N3[C][C]([c])c4c5[c][c][c][c]c5nc4[C]23)=O;294.0711:[c]1[c][c]c2c([c]1)nc3c2[C]([C]N4[C]3[c][c]C4=O)c5[c][c][c][c][c]5;297.1003:[c]1[c][c]c2c([c]1)C(N3[C][C]([c][c])c4c5[c][c][c][c]c5nc4[C]23)=O;305.1408:[c]1[c][c]c2c([c]1)nc3c2[C]([C]N([C]3)[C]=O)c4[c][c][c]c([c]4)O[C];311.0785:[c]1[c][c]c2c([c]1)nc3c2[C]([C]N4[C]3[c][c]C4=O)c5[c][c]c([c][c]5)[O];312.0839:[c]1[c][c]c2c([c]1)nc3c2[C]([C]N4[C]3[c][c]C4=O)c5[c][c]c([c][c]5)[O];323.1546:[c]1[c][c]c([c][c]1)[C]2c3c(c4[c][c][c][c]c4n3)[C]([C][N]2)c5[c][c][c][c][c]5;329.0886:[c]1[c][c]c2c([c]1)nc(c2[C]c3[c][c]c4c([c]3)O[C]O4)[C]5[c][c]C([N]5)=O;349.1308:[c]1[c][c]c2c([c]1)C(N3[C][C](c4[c][c][c][c][c]4)c5c6[c][c][c][c]c6nc5[C]23)=O;350.133:[c]1[c][c]c2c([c]1)C(N3[C][C](c4[c][c][c][c][c]4)c5c6[c][c][c][c]c6nc5[C]23)=O;367.1422:[c]1[c][c]c([c][c]1)[C]2c3c(c4[c][c][c][c]c4n3)[C]([C][N]2)c5[c][c]c6c([c]5)O[C]O6;368.146:[c]1[c][c]c([c][c]1)[C]2c3c(c4[c][c][c][c]c4n3)[C]([C][N]2)c5[c][c]c6c([c]5)O[C]O6;369.1459:[c]1[c][c]c([c][c]1)[c][C]([C]N2[C]c([c][c])c([c][c])C2=O)c3[c][c]c4c([c]3)O[C]O4 394.131742436 CNP0345027 C25H18N2O3 193.054:[C13H8NO-H]+;195.0685:[C13H10NO-H]+;197.0514:[C13H9O2]+;199.0628:[C13H10O2]+H+;205.0685:[C14H11N2-2H]+;211.1001:[C14H11NO+H]+H+;219.0707:[C15H9NO]+;225.0794:[C14H10NO2]+H+;229.0739:[C16H10N2-H]+;231.0702:[C16H11NO-2H]+;231.091:[C16H10N2]+H+;237.0787:[C15H9NO2+H]+H+;239.0953:[C15H11NO2+H]+H+;243.0909:[C17H13N2-2H]+;247.066:[C16H11NO2-2H]+;249.0791:[C16H11NO2]+;255.0882:[C18H13N2-2H]+;265.0738:[C16H11NO3]+;267.09:[C16H11NO3+H]+H+;271.118:[C19H14N2]+H+;273.1015:[C18H13N2O]+;277.1474:[C18H14N2O+2H]+H+;283.0831:[C19H12N2O-H]+;285.0648:[C19H13NO2-2H]+;285.1019:[C19H13N2O]+;294.0711:[C20H12N2O-2H]+;297.1003:[C20H14N2O-H]+;305.1408:[C19H14N2O2+2H]+H+;311.0785:[C20H12N2O2-H]+;312.0839:[C20H12N2O2]+;323.1546:[C23H16N2+2H]+H+;329.0886:[C20H12N2O3]+H+;349.1308:[C24H16N2O]+H+;350.133:[C24H16N2O+H]+H+;367.1422:[C24H18N2O2]+H+;368.146:[C24H18N2O2+H]+H+;369.1459:[C24H17NO3+H]+H+ UHFFFAOYSA NPLQAJWRJOQYGL 576.7995956775101 193.054_19.5;195.0685_23.0;197.0514_17.4;199.0628_22.2;205.0685_20.4;211.1001_18.7;219.0707_32.6;225.0794_26.1;229.0739_17.8;231.0702_60.8;231.091_22.2;237.0787_22.2;239.0953_27.4;243.0909_23.9;247.066_18.7;249.0791_65.2;255.0882_31.7;265.0738_34.7;267.09_108.6;271.118_19.5;273.1015_38.7;277.1474_20.4;283.0831_32.6;285.0648_20.4;285.1019_35.6;294.0711_26.1;297.1003_19.5;305.1408_23.0;311.0785_91.2;312.0839_20.0;323.1546_52.1;329.0886_24.3;349.1308_247.6;350.133_52.1;367.1422_999.0;368.146_147.7;369.1459_28.2 37 64 791 791_CNP0345027 0.7720977163619783 0.8356776521711101 InChI=1S/C19H22O9/c1-18(24,7-11-8-19(2,25)17(23)27-11)13(20)9-26-12-5-3-10-4-6-14(21)28-16(10)15(12)22/h3-6,11,13,20,22,24-25H,7-9H2,1-2H3 460.0;1244.0;448.0;1056.0;1144.0;2120.0;1156.0;1256.0;1056.0;1672.0;1572.0;1056.0;1156.0;1572.0;708.0;808.0;1144.0;2032.0;348.0;448.0;1224.0;1324.0;1772.0;1572.0;1056.0;1056.0;1404.0;1815.0;2284.0;1244.0;808.0;708.0;708.0;808.0 2 176.0089:[c]1[c]c2[c][c]c(=O)oc2c(c1[O])[O];193.0155:[c]1[c][c]c(c(c1O[C][C][O])[O])oc=O;193.054:[c]1[c]c2[c][c]c(=O)oc2c(c1O[C])[O];195.0685:[c]1[c][c][c]c(c1O[C][C]([C]([C])[O])[O])[O];197.0514:[c]1[c][c]c(c(c1O[C][C][O])[O])oc=O;199.0628:[C]([C]C([C])([C]([C]O[c])[O])[O])([C])O[C]=O;211.1001:[c]1[c][c][c]c(c1O[C][C](C([C])([C])[O])[O])[O];219.0707:[c]1[c]c([c][c])[c]c(c1O[C][C]([C]([C])[O])[O])[O];225.0794:[c]1[c][c]c(c(c1O[C][C](C([C])([C])[O])[O])[O])o;229.0739:[C]1([C][C]([C]([C]O[c])[O])[O])[C]C([C])(C(=O)O1)[O];231.091:[C]1([C][C]([C]([C]O[c])[O])[O])[C]C([C])(C(=O)O1)[O];237.0787:[c]1[c]c([c][c])c(c(c1O[C][C]([C]([C])[O])[O])[O])o;239.0953:[c]1[c]c([c][c])c(c(c1O[C][C]([C]([C])[O])[O])[O])o;243.0909:[C]1([C][C]([C]([C]O[c][c])[O])[O])[C]C([C])(C(=O)O1)[O];247.066:[c]1[c]c2[c][c]c(=O)oc2c(c1O[C][C][C]([C])[O])[O];249.0791:[c]1[c]c2[c][c]c(=O)oc2c(c1O[C][C][C]([C])[O])[O];255.0882:[c]1[c][c]c(c(c1O[C][C](C([C])([C])[O])[O])[O])oc=O;261.129:[C]([C]C([C])([C]([C]Oc([c])[c][O])[O])[O])([C][C]([C])[O])[O];265.0738:[c]1[c]c2[c][c]c(=O)oc2c(c1O[C][C]([C]([C])[O])[O])[O];267.09:[c]1[c]c2[c][c]c(=O)oc2c(c1O[C][C]([C]([C])[O])[O])[O];271.118:[c]([c])[c]O[C][C](C([C])([C][C]1[C]C([C])(C(=O)O1)[O])[O])[O];273.1015:[C]1([C]C([C])([C]([C]O[c][c][O])[O])[O])[C]C([C])(C(=O)O1)[O];283.0831:[c]([c])c([c][O])O[C][C]([C]([C][C]1[C]C([C])(C(=O)O1)[O])[O])[O];285.1019:[c]([c])c([c][O])O[C][C]([C]([C][C]1[C]C([C])(C(=O)O1)[O])[O])[O];293.0694:[c]1[c]c2[c][c]c(=O)oc2c(c1O[C][C]([C]([C][C][O])[O])[O])[O];294.0711:[c]1[c]c2[c][c]c(=O)oc2c(c1O[C][C]([C]([C][C][O])[O])[O])[O];297.1003:[c]1[c][c]c(c(c1O[C][C](C([C])([C][C]([C])[O])[O])[O])[O])oc=O;323.1546:[c]1[c]c([c])[c]c(c1O[C][C](C([C])([C][C]2[C]C([C])([C]O2)[O])[O])[O])[O];329.0886:[C]1([C]C([C])([C]([C]O[c]c([c]oc=O)[O])[O])[O])[C]C([C])(C(=O)O1)[O];333.0476:[c]1[c]c2[c][c]c(=O)oc2c(c1O[C][C]([C]([C][C]([C])O[C]=O)[O])[O])[O];349.1308:[c]1[c]c([c][c])[c]c(c1O[C][C](C([C])([C][C]2[C]C([C])(C(=O)O2)[O])[O])[O])[O];350.133:[c]1[c]c([c][c])[c]c(c1O[C][C](C([C])([C][C]2[C]C([C])(C(=O)O2)[O])[O])[O])[O];367.1422:[c]1[c]c([c][c])c(c(c1O[C][C](C([C])([C][C]2[C]C([C])(C(=O)O2)[O])[O])[O])[O])o;368.146:[c]1[c]c([c][c])c(c(c1O[C][C](C([C])([C][C]2[C]C([C])(C(=O)O2)[O])[O])[O])[O])o 394.126382284 CNP0177323 C19H22O9 176.0089:[C9H5O4-H]+;193.0155:[C9H7O5-2H]+;193.054:[C10H7O4+H]+H+;195.0685:[C10H11O4]+;197.0514:[C9H7O5+H]+H+;199.0628:[C9H13O5-2H]+;211.1001:[C11H13O4+H]+H+;219.0707:[C12H13O4-2H]+;225.0794:[C11H13O5]+;229.0739:[C10H14O6-H]+;231.091:[C10H14O6]+H+;237.0787:[C12H13O5]+;239.0953:[C12H13O5+H]+H+;243.0909:[C11H15O6]+;247.066:[C13H11O5]+;249.0791:[C13H11O5+H]+H+;255.0882:[C12H13O6+H]+H+;261.129:[C12H19O6+H]+H+;265.0738:[C13H13O6]+;267.09:[C13H13O6+H]+H+;271.118:[C13H19O6]+;273.1015:[C12H18O7-H]+;283.0831:[C13H17O7-2H]+;285.1019:[C13H17O7]+;293.0694:[C14H13O7]+;294.0711:[C14H13O7]+H+;297.1003:[C14H16O7]+H+;323.1546:[C17H21O6+H]+H+;329.0886:[C14H18O9-H]+;333.0476:[C16H15O8-2H]+;349.1308:[C18H22O7-H]+;350.133:[C18H22O7]+;367.1422:[C18H22O8]+H+;368.146:[C18H22O8+H]+H+ UHFFFAOYSA QEBIOZOGMSVUHV 576.7412112692607 176.0089_17.4;193.0155_56.5;193.054_19.5;195.0685_23.0;197.0514_17.4;199.0628_22.2;211.1001_18.7;219.0707_32.6;225.0794_26.1;229.0739_17.8;231.091_22.2;237.0787_22.2;239.0953_27.4;243.0909_23.9;247.066_18.7;249.0791_65.2;255.0882_31.7;261.129_42.1;265.0738_34.7;267.09_108.6;271.118_19.5;273.1015_38.7;283.0831_32.6;285.1019_35.6;293.0694_91.2;294.0711_26.1;297.1003_19.5;323.1546_52.1;329.0886_24.3;333.0476_30.0;349.1308_247.6;350.133_52.1;367.1422_999.0;368.146_147.7 34 64 791 791_CNP0177323 0.7961916782960207 0.8341905581725587 InChI=1S/C19H22O9/c1-25-18(23)12-8-28-19(24)17-11(12)7-16(22)27-9-15(17)26-5-4-10-2-3-13(20)14(21)6-10/h2-3,6,8,11,15,17,19-21,24H,4-5,7,9H2,1H3 1268.0;808.0;808.0;1068.0;708.0;1256.0;1639.0;1156.0;696.0;696.0;1156.0;796.0;696.0;460.0;1772.0;808.0;908.0;708.0;1168.0;448.0;1584.0;348.0;1784.0;1684.0;2132.0;1224.0;1616.0;1168.0;708.0;708.0;708.0;808.0 2 193.054:[C]1([C]C(=O)O[C][C][C]1)C(=[C])C(=O)O[C];195.0685:[c]1[c]c([C][C]O[C][C][O])[c]c(c1[O])[O];197.0514:[C]1([C][C]=O)C(=[C]O[C]([C]1)[O])C(=O)O[C];199.026:[C]1([C]C(=O)[O])C(=[C]O[C]([C]1)[O])C(=O)[O];199.0628:[C]1([C][C]=O)C(=[C]O[C]([C]1)[O])C(=O)O[C];211.0284:[C]1([C]C(=O)O[C])C(=[C]O[C]([C]1)[O])C(=O)[O];211.1001:[c]1[c]c([C][C]O[C][C]O[C])[c]c(c1[O])[O];219.0707:[c]1[c]c([C][C]O[C][C]OC([C])=O)[c]c([c]1)[O];225.0794:[c]1[c]c([C][C]O[C][C]O[C]=O)[c]c(c1[O])[O];229.0739:[C]1([C]C(=O)O[C])C(=[C]O[C]([C]1)[O])C(=O)O[C];231.091:C1(=[C]O[C]([C]([C]1)[C]([C][O])O[C])[O])C(=O)O[C];237.0787:[c]1[c]c([C][C]O[C][C]OC([C])=O)[c]c(c1[O])[O];239.0953:[c]1[c]c([C][C]O[C][C]OC([C])=O)[c]c(c1[O])[O];243.0909:[C]12[C]C(=O)O[C][C][C]1[C]([O])O[C]=C2C(=O)O[C];249.0791:[C]([C][c][c])O[C]1[C]OC([C][C]2[C]=[C]O[C]([C]21)[O])=O;255.0882:[C]12[C]C(=O)O[C][C]([C]1[C]O[C]=C2C(=O)O[C])O[C];265.0738:[C]([C])O[C]1[C]OC([C][C]2C(=[C]O[C][C]21)C(=O)O[C])=O;267.09:[C]([C])O[C]1[C]OC([C][C]2C(=[C]O[C][C]21)C(=O)O[C])=O;271.118:[C]([C])O[C]([C])[C]1[C]([C][C]=O)C(=[C]O[C]1[O])C(=O)O[C];273.1015:[C]12[C]C(=O)O[C][C]([C]1[C]([O])O[C]=C2C(=O)O[C])O[C];283.0831:[C]([C][c])O[C]1[C]OC([C][C]2C(=[C]O[C]([C]21)[O])C(=O)[O])=O;285.1019:[C]([C])O[C]1[C]OC([C][C]2C(=[C]O[C]([C]21)[O])C(=O)O[C])=O;293.0694:[C]([C][c][c])O[C]1[C]OC([C][C]2C(=[C]O[C]([C]21)[O])C(=O)[O])=O;294.0711:[C]([C][c][c])O[C]1[C]OC([C][C]2C(=[C]O[C]([C]21)[O])C(=O)[O])=O;295.1588:[c][c]c([C][C]O[C]([C])[C]1[C]([C])C(=[C]O[C]1[O])C(=O)O[C])[c];297.1003:[C]([C][c])O[C]1[C]OC([C][C]2C(=[C]O[C]([C]21)[O])C(=O)O[C])=O;323.1546:[c]1[c]c([C][C]O[C][C]([C]([C])C(=[C])C(=O)O[C])[C][O])[c]c(c1[O])[O];329.0886:[c]1[c]c([C][C]O[C]2[C]OC([C][C](C(=[C])C(=O)O[C])[C]2)=O)[c]c([c]1)[O];349.1308:[c]1[c]c([C][C]O[C]2[C]OC([C][C](C(=[C])C(=O)O[C])[C]2)=O)[c]c(c1[O])[O];350.133:[c]1[c]c([C][C]O[C]([C])[C]2[C]([C])C(=[C]O[C]2[O])C(=O)O[C])[c]c(c1[O])[O];367.1422:[c]1[c]c([C][C]O[C]([C][O])[C]2[C]([C])C(=[C]O[C]2[O])C(=O)O[C])[c]c(c1[O])[O];368.146:[c]1[c]c([C][C]O[C]([C][O])[C]2[C]([C])C(=[C]O[C]2[O])C(=O)O[C])[c]c(c1[O])[O] 394.12638228399993 CNP0425385 C19H22O9 193.054:[C10H11O4-2H]+;195.0685:[C10H12O4-H]+;197.0514:[C9H10O5-H]+;199.026:[C8H7O6]+;199.0628:[C9H10O5]+H+;211.0284:[C9H9O6-2H]+;211.1001:[C11H12O4+2H]+H+;219.0707:[C12H12O4-H]+;225.0794:[C11H12O5]+H+;229.0739:[C10H12O6]+H+;231.091:[C10H13O6+H]+H+;237.0787:[C12H14O5-H]+;239.0953:[C12H14O5]+H+;243.0909:[C11H13O6+H]+H+;249.0791:[C13H15O5-2H]+;255.0882:[C12H13O6+H]+H+;265.0738:[C13H15O6-2H]+;267.09:[C13H15O6]+;271.118:[C13H17O6+H]+H+;273.1015:[C12H15O7+H]+H+;283.0831:[C13H14O7]+H+;285.1019:[C13H17O7]+;293.0694:[C14H15O7-2H]+;294.0711:[C14H15O7-H]+;295.1588:[C16H20O5+2H]+H+;297.1003:[C14H17O7]+;323.1546:[C17H20O6+2H]+H+;329.0886:[C18H18O6-H]+;349.1308:[C18H20O7]+H+;350.133:[C18H22O7]+;367.1422:[C18H22O8]+H+;368.146:[C18H22O8+H]+H+ UHFFFAOYSA NPXNCEUATMBJHB 575.7148964075823 193.054_19.5;195.0685_23.0;197.0514_17.4;199.026_17.8;199.0628_22.2;211.0284_95.6;211.1001_18.7;219.0707_32.6;225.0794_26.1;229.0739_17.8;231.091_22.2;237.0787_22.2;239.0953_27.4;243.0909_23.9;249.0791_65.2;255.0882_31.7;265.0738_34.7;267.09_108.6;271.118_19.5;273.1015_38.7;283.0831_32.6;285.1019_35.6;293.0694_91.2;294.0711_26.1;295.1588_27.8;297.1003_19.5;323.1546_52.1;329.0886_24.3;349.1308_247.6;350.133_52.1;367.1422_999.0;368.146_147.7 32 64 791 791_CNP0425385 0.8196100647783074 0.8324934464298014 InChI=1S/C19H22O9/c1-8-5-6-13(26-10(3)20)19(28-8)18(27-11(4)21)14-12(7-25-19)15(22)9(2)16(23)17(14)24/h8,13,18,22H,5-7H2,1-4H3 1044.0;1168.0;1404.0;1168.0;1268.0;1404.0;1392.0;1604.0;1056.0;1156.0;1868.0;1156.0;1056.0;808.0;1256.0;1056.0;1392.0;1056.0;708.0;1044.0;1520.0;1392.0;1592.0;796.0;696.0;1144.0;1168.0;1268.0;1256.0;1168.0;1056.0;1156.0;696.0;796.0 2 193.0155:C([C])(=O)O[C]C1=[C]C(=[C]C(C1=O)=O)[O];193.054:C1([C])=C(C=2[C]O[C][C]C2C(C1=O)=O)[O];195.0685:[C]([C])=C(C=1[C]O[C][C]([C]1)OC([C])=O)[O];197.0514:C1([C])=C(C([C][O])=C(C(C1=O)=O)[C][O])[O];199.0628:[C]1[C][C]([C])OC([C]1[O])([C]OC([C])=O)[O];211.0284:C([C])(=O)O[C]1C(=[C][C]O[C]1[O])C([C]=O)=O;211.1001:[C]1[C][C]([C])O[C]([C]1OC([C])=O)O[C][C]=[C];225.0794:[C]([C])=C(C=1[C]O[C][C](C1[C]=O)OC([C])=O)[O];229.0739:[C]1[C][C]OC([C]1OC([C])=O)([C]OC([C])=O)[O];231.091:[C]1[C][C]OC([C]1OC([C])=O)([C]OC([C])=O)[O];237.0076:C([C])(=O)O[C]1C(=C([C]O[C]1[O])[C][O])C([C]=O)=O;237.0787:[C]([C])O[C]1[C]C2=C([C]O1)C(=C([C])C(C2=O)=O)[O];239.0953:[C]1[C][C]([C])OC2([C]1[O])[C]([C]=[C][C]O2)OC([C])=O;243.0909:[C]1[C][C]([C])OC([C]1OC([C])=O)([C]OC([C])=O)[O];247.066:[C]([C])([C])O[C]1[C]C2=C([C]O1)C(=C([C])C(C2=O)=O)[O];249.0791:[C]([C])([C])O[C]1[C]C2=C([C]O1)C(=C([C])C(C2=O)=O)[O];255.0882:[C]([C])OC1([C]OC([C])=O)[C]([C]=[C][C]O1)OC([C])=O;265.0738:[C]([C])([C])O[C]1[C](C2=C([C]O1)C(=C([C])C(C2=O)=O)[O])[O];267.0502:C1([C])=C(C=2[C]O[C]([C](C2C(C1=O)=O)OC([C])=O)[O])[O];267.09:[C]1[C][C]OC2([C]1OC([C])=O)[C]([C]=[C][C]O2)OC([C])=O;271.118:[C]1[C][C]([C])OC2([C]1[O])[C]([C]=C([C]O2)[C][O])OC([C])=O;283.0831:[C]([C])OC1([C]OC([C])=O)[C](C(=[C][C]O1)[C]=O)OC([C])=O;285.1019:[C]([C])OC1([C]OC([C])=O)[C](C(=[C][C]O1)[C]=O)OC([C])=O;293.0694:[C]([C])O[C]1[C](C2=C([C]O1)C(=C([C])C(C2=O)=O)[O])OC([C])=O;294.0711:[C]([C])O[C]1[C](C2=C([C]O1)C(=C([C])C(C2=O)=O)[O])OC([C])=O;297.1003:[C]1[C][C]OC2([C]1OC([C])=O)[C](C(=[C][C]O2)[C]=O)OC([C])=O;311.0785:C1([C])=C(C=2[C]OC([C]([C])[O])([C](C2C(C1=O)=O)OC([C])=O)[O])[O];312.0839:C1([C])=C(C=2[C]OC([C]([C])[O])([C](C2C(C1=O)=O)OC([C])=O)[O])[O];323.1546:[C]1[C][C]([C])OC2([C]1OC([C])=O)[C]([C]=C([C]O2)[C]=[C][C])OC([C])=O;333.0476:C1([C])=[C]C=2[C]OC([C]([C])OC([C])=O)([C](C2C(C1=O)=O)OC([C])=O)[O];349.1308:[C]1[C][C]([C])OC2([C]1OC([C])=O)[C](C(=C([C]O2)[C]=[C][C])[C]=O)OC([C])=O;350.133:[C]1[C][C]([C])OC2([C]1OC([C])=O)[C](C(=C([C]O2)[C]=[C][C])[C]=O)OC([C])=O;367.1422:[C]1[C][C]([C])OC2([C]1OC([C])=O)[C](C(=C([C]O2)C(=[C][C])[O])[C]=O)OC([C])=O;368.146:[C]1[C][C]([C])OC2([C]1OC([C])=O)[C](C(=C([C]O2)C(=[C][C])[O])[C]=O)OC([C])=O 394.12638228399993 CNP0074197 C19H22O9 193.0155:[C9H5O5]+;193.054:[C10H7O4+H]+H+;195.0685:[C10H10O4]+H+;197.0514:[C9H7O5+H]+H+;199.0628:[C9H13O5-2H]+;211.0284:[C9H6O6]+H+;211.1001:[C11H14O4]+H+;225.0794:[C11H10O5+2H]+H+;229.0739:[C10H13O6]+;231.091:[C10H13O6+H]+H+;237.0076:[C10H7O7-2H]+;237.0787:[C12H11O5+H]+H+;239.0953:[C12H15O5]+;243.0909:[C11H16O6-H]+;247.066:[C13H13O5-2H]+;249.0791:[C13H13O5]+;255.0882:[C12H14O6]+H+;265.0738:[C13H13O6]+;267.0502:[C12H10O7]+H+;267.09:[C13H15O6]+;271.118:[C13H16O6+2H]+H+;283.0831:[C13H14O7]+H+;285.1019:[C13H14O7+2H]+H+;293.0694:[C14H14O7-H]+;294.0711:[C14H14O7]+;297.1003:[C14H15O7+H]+H+;311.0785:[C14H13O8+H]+H+;312.0839:[C14H13O8+2H]+H+;323.1546:[C17H20O6+2H]+H+;333.0476:[C16H14O8-H]+;349.1308:[C18H20O7]+H+;350.133:[C18H20O7+H]+H+;367.1422:[C18H22O8]+H+;368.146:[C18H22O8+H]+H+ UHFFFAOYSA GAPVYFSEIQMVDA 574.5436382320953 193.0155_56.5;193.054_19.5;195.0685_23.0;197.0514_17.4;199.0628_22.2;211.0284_95.6;211.1001_18.7;225.0794_26.1;229.0739_17.8;231.091_22.2;237.0076_20.4;237.0787_22.2;239.0953_27.4;243.0909_23.9;247.066_18.7;249.0791_65.2;255.0882_31.7;265.0738_34.7;267.0502_23.5;267.09_108.6;271.118_19.5;283.0831_32.6;285.1019_35.6;293.0694_91.2;294.0711_26.1;297.1003_19.5;311.0785_91.2;312.0839_20.0;323.1546_52.1;333.0476_30.0;349.1308_247.6;350.133_52.1;367.1422_999.0;368.146_147.7 34 64 791 791_CNP0074197 0.9118978071597762 0.828507238564598 InChI=1S/C19H22O9/c1-8-5-6-13(26-10(3)20)19(28-8)18(27-11(4)21)14-12(7-25-19)15(22)9(2)16(23)17(14)24/h8,13,18,23H,5-7H2,1-4H3 1044.0;1168.0;1404.0;1168.0;1268.0;1404.0;1392.0;1604.0;1056.0;1156.0;1868.0;1156.0;1056.0;808.0;1256.0;1056.0;1392.0;1056.0;708.0;1044.0;1592.0;1392.0;1592.0;796.0;696.0;1144.0;1168.0;1268.0;1780.0;1168.0;1056.0;1156.0;696.0;796.0 2 193.0155:C([C])(=O)O[C]C1=[C]C([C]=C(C1=O)[O])=O;193.054:C=1([C])C(C=2[C]O[C][C]C2C(C1[O])=O)=O;195.0685:[C]([C])=C(C(C(=[C][C])[C]OC([C])=O)=O)[O];197.0514:C=1([C])C(C([C][O])=C(C(C1[O])=O)[C][O])=O;199.0628:[C]1[C][C]([C])OC([C]1[O])([C]OC([C])=O)[O];211.0284:C([C])(=O)O[C]1C(=C([C]O[C]1[O])[C]=O)[C]=O;211.1001:[C]1[C][C]([C])O[C]([C]1OC([C])=O)O[C][C]=[C];225.0794:[C]([C])=C(C(C1=[C][C]O[C][C]1OC([C])=O)=O)[O];229.0739:[C]1[C][C]OC([C]1OC([C])=O)([C]OC([C])=O)[O];231.091:[C]1[C][C]OC([C]1OC([C])=O)([C]OC([C])=O)[O];237.0076:C([C])(=O)O[C]1C(=C([C]O[C]1[O])[C]=O)C([C][O])=O;237.0787:[C]([C])O[C]1[C]C2=C([C]O1)C(C([C])=C(C2=O)[O])=O;239.0953:[C]1[C][C]([C])OC2([C]1[O])[C]([C]=[C][C]O2)OC([C])=O;243.0909:[C]1[C][C]([C])OC([C]1OC([C])=O)([C]OC([C])=O)[O];247.066:[C]([C])([C])O[C]1[C]C2=C([C]O1)C(C([C])=C(C2=O)[O])=O;249.0791:[C]([C])([C])O[C]1[C]C2=C([C]O1)C(C([C])=C(C2=O)[O])=O;255.0882:[C]([C])OC1([C]OC([C])=O)[C]([C]=[C][C]O1)OC([C])=O;265.0738:[C]([C])([C])O[C]1[C](C2=C([C]O1)C(C([C])=C(C2=O)[O])=O)[O];267.0502:C=1([C])C(C=2[C]O[C]([C](C2C(C1[O])=O)OC([C])=O)[O])=O;267.09:[C]1[C][C]OC2([C]1OC([C])=O)[C]([C]=[C][C]O2)OC([C])=O;271.118:[C]([C])OC1([C]([C])OC([C])=O)[C]([C]=[C][C]O1)OC([C])=O;283.0831:[C]([C])OC1([C]OC([C])=O)[C]([C]=C([C]O1)[C]=O)OC([C])=O;285.1019:[C]([C])OC1([C]OC([C])=O)[C]([C]=C([C]O1)[C]=O)OC([C])=O;293.0694:[C]([C])O[C]1[C](C2=C([C]O1)C(C([C])=C(C2=O)[O])=O)OC([C])=O;294.0711:[C]([C])O[C]1[C](C2=C([C]O1)C(C([C])=C(C2=O)[O])=O)OC([C])=O;297.1003:[C]1[C][C]OC2([C]1OC([C])=O)[C]([C]=C([C]O2)[C]=O)OC([C])=O;311.0785:C=1([C])C(C=2[C]OC([C]([C])[O])([C](C2C(C1[O])=O)OC([C])=O)[O])=O;312.0839:C=1([C])C(C=2[C]OC([C]([C])[O])([C](C2C(C1[O])=O)OC([C])=O)[O])=O;323.1546:[C]1[C][C]([C])O[C]([C]1OC([C])=O)[C]([C]=C([C])C([C][C])=O)OC([C])=O;333.0476:C=1([C])C(C=2[C]OC([C]([C])OC([C])=O)([C](C2C([C]1)=O)OC([C])=O)[O])=O;349.1308:[C]1[C][C]([C])OC2([C]1OC([C])=O)[C](C(=[C][C]O2)C([C]=[C][C])=O)OC([C])=O;350.133:[C]1[C][C]([C])OC2([C]1OC([C])=O)[C](C(=[C][C]O2)C([C]=[C][C])=O)OC([C])=O;367.1422:[C]1[C][C]([C])OC2([C]1OC([C])=O)[C](C(=[C][C]O2)C(C(=[C][C])[O])=O)OC([C])=O;368.146:[C]1[C][C]([C])OC2([C]1OC([C])=O)[C](C(=[C][C]O2)C(C(=[C][C])[O])=O)OC([C])=O 394.12638228399993 CNP0138706 C19H22O9 193.0155:[C9H5O5]+;193.054:[C10H7O4+H]+H+;195.0685:[C10H10O4]+H+;197.0514:[C9H7O5+H]+H+;199.0628:[C9H13O5-2H]+;211.0284:[C9H6O6]+H+;211.1001:[C11H14O4]+H+;225.0794:[C11H10O5+2H]+H+;229.0739:[C10H13O6]+;231.091:[C10H13O6+H]+H+;237.0076:[C10H7O7-2H]+;237.0787:[C12H11O5+H]+H+;239.0953:[C12H15O5]+;243.0909:[C11H16O6-H]+;247.066:[C13H13O5-2H]+;249.0791:[C13H13O5]+;255.0882:[C12H14O6]+H+;265.0738:[C13H13O6]+;267.0502:[C12H10O7]+H+;267.09:[C13H15O6]+;271.118:[C13H16O6+2H]+H+;283.0831:[C13H14O7]+H+;285.1019:[C13H14O7+2H]+H+;293.0694:[C14H14O7-H]+;294.0711:[C14H14O7]+;297.1003:[C14H15O7+H]+H+;311.0785:[C14H13O8+H]+H+;312.0839:[C14H13O8+2H]+H+;323.1546:[C17H21O6+H]+H+;333.0476:[C16H14O8-H]+;349.1308:[C18H20O7]+H+;350.133:[C18H20O7+H]+H+;367.1422:[C18H22O8]+H+;368.146:[C18H22O8+H]+H+ UHFFFAOYSA VBXBZGQBUHIVKQ 571.7925650801741 193.0155_56.5;193.054_19.5;195.0685_23.0;197.0514_17.4;199.0628_22.2;211.0284_95.6;211.1001_18.7;225.0794_26.1;229.0739_17.8;231.091_22.2;237.0076_20.4;237.0787_22.2;239.0953_27.4;243.0909_23.9;247.066_18.7;249.0791_65.2;255.0882_31.7;265.0738_34.7;267.0502_23.5;267.09_108.6;271.118_19.5;283.0831_32.6;285.1019_35.6;293.0694_91.2;294.0711_26.1;297.1003_19.5;311.0785_91.2;312.0839_20.0;323.1546_52.1;333.0476_30.0;349.1308_247.6;350.133_52.1;367.1422_999.0;368.146_147.7 34 64 791 791_CNP0138706 0.9188733775937226 0.8281612807631744 InChI=1S/C19H22O9/c1-4-27-16(22)8-12(19-17(23)13(21)7-11(9-20)28-19)10-5-14(25-2)18(24)15(6-10)26-3/h5-7,12,20,23-24H,4,8-9H2,1-3H3 1420.0;1320.0;708.0;908.0;808.0;908.0;908.0;708.0;896.0;1532.0;1508.0;796.0;696.0;448.0;1256.0;1056.0;1324.0;1056.0;1156.0;2396.0;1168.0;708.0;808.0;1156.0;1168.0;1268.0;1803.0;808.0;1056.0;1156.0;696.0;796.0 2 193.054:c1([c]c(c(c([c]1)O[C])[O])O[C])[C][c]o;195.0685:c1([c]c(c(c([c]1)O[C])[O])O[C])[C][c]o;197.0514:c1([c]c(c(c([C][C][C]=O)o1)[O])=O)[C][O];199.0628:c1([c]c(c(c([C][C][C]=O)o1)[O])=O)[C][O];211.0284:c1([c]c(c(c([C][C]C(=O)[O])o1)[O])=O)[C][O];211.1001:c1([c]c(c(c([c]1)O[C])[O])O[C])[C][C][C]=O;219.0707:[C]([C])OC([C][C]c1[c][c]c(c([c]1)O[C])[O])=O;225.0794:c1([c]c(c(c([c]1)O[C])[O])O[C])[C][C]C(=O)[O];229.0739:c1([c]c(c(c([C][C]C(=O)O[C])o1)[O])=O)[C][O];231.0702:[C]([C])OC([C][C](c1[c][c]c(c([c]1)O[C])[O])[c])=O;231.091:[C]([C])OC([C][C]c(c(c=O)[O])o[c][C][O])=O;237.0787:c1([c]c(c(c([c]1)O[C])[O])O[C])[C][C]C(=O)O[C];239.0953:c1([c]c(c(c([c]1)O[C])[O])O[C])[C][C]C(=O)O[C];243.0909:[C]([C])OC([C][C]c1c(c([c]c([C][O])o1)=O)[O])=O;247.066:c1([c]c(c(c([c]1)O[C])[O])O[C])[C]([C])[c]c(c=O)[O];249.0791:c1([c]c(c(c([c]1)O[C])[O])O[C])[C]([C])[c]c(c=O)[O];255.0882:[C]([C])OC([C][C]([c])c1c(c([c]c([C][O])o1)=O)[O])=O;265.0738:c1([c]c(c(c([c]1)O[C])[O])O[C])[C]([C])c(c(c=O)[O])o;267.09:c1([c]c(c(c([c]1)O[C])[O])O[C])[C]([C])c(c(c=O)[O])o;271.118:[C]([C])OC([C][C]([c][c]c(c([c]O[C])[O])O[C])[c]o)=O;283.0831:c1([c]c(c(c([c]1)O[C])[O])O[C])[C]([C]C(=O)[O])c([c][O])o;293.0694:c1([c]c(c(c([c]1)O[C])[O])[O])[C]c2c(c([c]c([C][O])o2)=O)[O];294.0711:c1([c]c(c(c([c]1)O[C])[O])[O])[C]c2c(c([c]c([C][O])o2)=O)[O];297.1003:c1([c]c(c(c([c]1)O[C])[O])O[C])[C]([C]C(=O)O[C])c([c][O])o;311.0785:c1([c]c(c(c([c]1)O[C])[O])O[C])[C]([C]C(=O)[O])c(c(c=O)[O])o;312.0839:c1([c]c(c(c([c]1)O[C])[O])O[C])[C]([C]C(=O)[O])c(c(c=O)[O])o;323.1546:[C]([C])O[C][C][C](c1[c]c(c(c([c]1)O[C])[O])O[C])[c]oc([c])[C][O];333.0476:c1([c]c(c(c([c]1)O[C])[O])O[C])[C]([C]C(=O)[O])c2c(c([c][c]o2)=O)[O];349.1308:[C]([C])OC([C][C](c1[c]c(c(c([c]1)O[C])[O])O[C])c([c][O])oc([c])[C])=O;350.133:[C]([C])OC([C][C](c1[c]c(c(c([c]1)O[C])[O])O[C])c([c][O])oc([c])[C])=O;367.1422:[C]([C])OC([C][C](c1[c]c(c(c([c]1)O[C])[O])O[C])c([c][O])oc([c])[C][O])=O;368.146:[C]([C])OC([C][C](c1[c]c(c(c([c]1)O[C])[O])O[C])c([c][O])oc([c])[C][O])=O 394.12638228399993 CNP0399191 C19H22O9 193.054:[C10H10O4-H]+;195.0685:[C10H10O4]+H+;197.0514:[C9H8O5]+H+;199.0628:[C9H8O5+2H]+H+;211.0284:[C9H8O6-H]+;211.1001:[C11H12O4+2H]+H+;219.0707:[C12H13O4-2H]+;225.0794:[C11H12O5]+H+;229.0739:[C10H10O6+2H]+H+;231.0702:[C13H13O4-2H]+;231.091:[C10H12O6+2H]+H+;237.0787:[C12H14O5-H]+;239.0953:[C12H14O5]+H+;243.0909:[C11H13O6+H]+H+;247.066:[C13H13O5-2H]+;249.0791:[C13H13O5]+;255.0882:[C12H13O6+H]+H+;265.0738:[C13H13O6]+;267.09:[C13H13O6+H]+H+;271.118:[C13H16O6+2H]+H+;283.0831:[C13H13O7+H]+H+;293.0694:[C14H12O7]+H+;294.0711:[C14H12O7+H]+H+;297.1003:[C14H15O7+H]+H+;311.0785:[C14H13O8+H]+H+;312.0839:[C14H13O8+2H]+H+;323.1546:[C17H21O6+H]+H+;333.0476:[C16H14O8-H]+;349.1308:[C18H20O7]+H+;350.133:[C18H20O7+H]+H+;367.1422:[C18H22O8]+H+;368.146:[C18H22O8+H]+H+ UHFFFAOYSA NNXPKDALTADKCJ 571.5538030157313 193.054_19.5;195.0685_23.0;197.0514_17.4;199.0628_22.2;211.0284_95.6;211.1001_18.7;219.0707_32.6;225.0794_26.1;229.0739_17.8;231.0702_60.8;231.091_22.2;237.0787_22.2;239.0953_27.4;243.0909_23.9;247.066_18.7;249.0791_65.2;255.0882_31.7;265.0738_34.7;267.09_108.6;271.118_19.5;283.0831_32.6;293.0694_91.2;294.0711_26.1;297.1003_19.5;311.0785_91.2;312.0839_20.0;323.1546_52.1;333.0476_30.0;349.1308_247.6;350.133_52.1;367.1422_999.0;368.146_147.7 32 64 791 791_CNP0399191 0.7701996249633378 0.8166966582715525 InChI=1S/C19H22O9/c1-24-9-11-7-13(20)17(22)19(28-11)12(8-16(21)27-4)10-5-14(25-2)18(23)15(6-10)26-3/h5-7,12,22-23H,8-9H2,1-4H3 1256.0;1420.0;1320.0;696.0;896.0;1520.0;908.0;708.0;908.0;1532.0;1508.0;1056.0;348.0;448.0;1168.0;1056.0;1324.0;1056.0;972.0;1168.0;2032.0;1068.0;1068.0;708.0;1168.0;1268.0;1803.0;808.0;1056.0;1156.0;696.0;796.0 2 169.0161:[C]([C]C(=O)O[C])c(c(c=O)[O])o;193.054:c1([c]c(c(c([c]1)O[C])[O])O[C])[C][c]o;195.0685:c1([c]c(c(c([c]1)O[C])[O])O[C])[C][c]o;197.0514:[c]1[c]c(c(c([C][C]C(=O)O[C])o1)[O])=O;199.0628:[c]1[c]c(c(c([C][C]C(=O)O[C])o1)[O])=O;211.1001:c1([c]c(c(c([c]1)O[C])[O])O[C])[C]([C])[c]o;219.0707:c1([c]c([c]c([c]1)O[C])O[C])[C][C]C(=O)O[C];225.0794:c1([c]c(c(c([c]1)O[C])[O])[O])[C][C]C(=O)O[C];229.0739:c1([c]c(c(c([C][C]C(=O)O[C])o1)[O])=O)[C][O];231.0702:c1([c]c([c]c([c]1)O[C])O[C])[C]([C]C(=O)O[C])[c];231.091:[c]([C]O[C])oc([C][C]C(=O)O[C])c(c=O)[O];237.0787:c1([c]c(c(c([c]1)O[C])[O])O[C])[C]([C])c([c][O])o;239.0953:c1([c]c(c(c([c]1)O[C])[O])O[C])[C][C]C(=O)O[C];243.0909:c1([c]c(c(c([C][C]C(=O)O[C])o1)[O])=O)[C]O[C];247.066:c1([c][c]c(c([c]1)O[C])[O])[C]([C]C(=O)O[C])[c][c][O];249.0791:c1([c]c(c(c([c]1)O[C])[O])O[C])[C]([C])[c]c(c=O)[O];255.0882:c1([c]c(c(c([C]([C]C(=O)O[C])[c])o1)[O])=O)[C]O[C];265.0738:c1([c]c(c(c([c]1)O[C])[O])O[C])[C]([C])c(c(c=O)[O])o;267.09:c1([c]c(c(c([c]1)O[C])[O])O[C])[C]([C]C(=O)O[C])[c]o;283.0831:c1([c]c(c(c([c]1)O[C])[O])[O])[C]([C]C(=O)O[C])c([c][O])o;285.1019:[c]([c]c(c([c]O[C])[O])O[C])[C]([C]C(=O)O[C])c([c][O])o;293.0694:c1([c][c]c(c([c]1)O[C])[O])[C]([C]C(=O)O[C])c(c(c=O)[O])o;294.0711:c1([c]c(c(c([c]1)O[C])[O])[O])[C]([C]C(=O)O[C])[c]c(c=O)[O];297.1003:c1([c]c(c(c([c]1)O[C])[O])O[C])[C]([C]C(=O)O[C])c([c][O])o;311.0785:c1([c]c(c(c([c]1)O[C])[O])[O])[C]([C]C(=O)O[C])c(c(c=O)[O])o;312.0839:c1([c]c(c(c([c]1)O[C])[O])[O])[C]([C]C(=O)O[C])c(c(c=O)[O])o;323.1546:c1([c]c(c(c([c]1)O[C])[O])O[C])[C]([C][C]O[C])[c]oc([c])[C]O[C];333.0476:c1([c]c(c(c([c]1)O[C])[O])[O])[C]([C]C(=O)O[C])c2c(c([c][c]o2)=O)[O];349.1308:c1([c]c(c(c([c]1)O[C])[O])O[C])[C]([C]C(=O)O[C])c([c])oc([c])[C]O[C];350.133:c1([c]c(c(c([c]1)O[C])[O])O[C])[C]([C]C(=O)O[C])c([c])oc([c])[C]O[C];367.1422:c1([c]c(c(c([c]1)O[C])[O])O[C])[C]([C]C(=O)O[C])c([c][O])oc([c])[C]O[C];368.146:c1([c]c(c(c([c]1)O[C])[O])O[C])[C]([C]C(=O)O[C])c([c][O])oc([c])[C]O[C] 394.12638228399993 CNP0401683 C19H22O9 169.0161:[C7H7O5-2H]+;193.054:[C10H10O4-H]+;195.0685:[C10H10O4]+H+;197.0514:[C9H8O5]+H+;199.0628:[C9H8O5+2H]+H+;211.1001:[C11H12O4+2H]+H+;219.0707:[C12H13O4-2H]+;225.0794:[C11H12O5]+H+;229.0739:[C10H10O6+2H]+H+;231.0702:[C13H13O4-2H]+;231.091:[C10H12O6+2H]+H+;237.0787:[C12H13O5]+;239.0953:[C12H15O5]+;243.0909:[C11H13O6+H]+H+;247.066:[C13H12O5-H]+;249.0791:[C13H13O5]+;255.0882:[C12H13O6+H]+H+;265.0738:[C13H13O6]+;267.09:[C13H15O6]+;283.0831:[C13H13O7+H]+H+;285.1019:[C13H15O7+H]+H+;293.0694:[C14H12O7]+H+;294.0711:[C14H13O7]+H+;297.1003:[C14H16O7]+H+;311.0785:[C14H13O8+H]+H+;312.0839:[C14H13O8+2H]+H+;323.1546:[C17H21O6+H]+H+;333.0476:[C16H14O8-H]+;349.1308:[C18H20O7]+H+;350.133:[C18H20O7+H]+H+;367.1422:[C18H22O8]+H+;368.146:[C18H22O8+H]+H+ UHFFFAOYSA DDHONNNRTSHSMB 563.6415174049047 169.0161_19.1;193.054_19.5;195.0685_23.0;197.0514_17.4;199.0628_22.2;211.1001_18.7;219.0707_32.6;225.0794_26.1;229.0739_17.8;231.0702_60.8;231.091_22.2;237.0787_22.2;239.0953_27.4;243.0909_23.9;247.066_18.7;249.0791_65.2;255.0882_31.7;265.0738_34.7;267.09_108.6;283.0831_32.6;285.1019_35.6;293.0694_91.2;294.0711_26.1;297.1003_19.5;311.0785_91.2;312.0839_20.0;323.1546_52.1;333.0476_30.0;349.1308_247.6;350.133_52.1;367.1422_999.0;368.146_147.7 32 64 791 791_CNP0401683 0.7639348810277505 0.8080838725017455 InChI=1S/C19H22O9/c1-7-4-10(20)28-13(7)16(3)5-9-17-6-26-19(25,15(16)17)11(21)8(2)18(17,24)12(22)14(23)27-9/h4,9,11-13,15,21-22,24-25H,2,5-6H2,1,3H3 1516.0;1492.0;1492.0;1492.0;1392.0;1392.0;1492.0;1492.0;1404.0;1256.0;1056.0;1144.0;1492.0;1256.0;1244.0;1044.0;1156.0;1144.0;696.0;896.0;1256.0;1156.0;348.0;1428.0;1056.0;1056.0;1628.0;808.0;708.0;708.0;808.0 2 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394.12638228399993 CNP0179821 C19H22O9 187.0277:[C7H8O6-H]+;195.0685:[C10H12O4-H]+;197.0514:[C9H10O5-H]+;199.026:[C8H8O6-H]+;199.0628:[C9H10O5]+H+;211.1001:[C11H14O4]+H+;219.0707:[C12H12O4-H]+;225.0794:[C11H14O5-H]+;229.0739:[C10H12O6]+H+;237.0787:[C12H15O5-2H]+;239.0953:[C12H15O5]+;243.0909:[C11H13O6+H]+H+;249.0791:[C13H14O5-H]+;255.0882:[C12H12O6+2H]+H+;265.0738:[C13H15O6-2H]+;267.09:[C13H15O6]+;271.118:[C13H17O6+H]+H+;273.1015:[C12H15O7+H]+H+;283.0831:[C13H14O7]+H+;285.1019:[C13H14O7+2H]+H+;293.0694:[C14H15O7-2H]+;294.0711:[C14H15O7-H]+;297.1003:[C14H17O7]+;305.1408:[C17H20O5]+H+;311.0785:[C14H15O8]+;312.0839:[C14H15O8]+H+;323.1546:[C17H20O6+2H]+H+;349.1308:[C18H22O7-H]+;350.133:[C18H22O7]+;367.1422:[C18H22O8]+H+;368.146:[C18H22O8+H]+H+ UHFFFAOYSA OCLQJJUYAPIFQU 557.6974210366749 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169.0161_19.1;187.0277_18.2;193.054_19.5;195.0685_23.0;197.0514_17.4;199.026_17.8;199.0628_22.2;205.0685_20.4;211.0284_95.6;219.0707_32.6;225.0794_26.1;227.0234_17.8;229.0739_17.8;231.0702_60.8;231.091_22.2;237.0787_22.2;239.0388_21.3;239.0953_27.4;243.0909_23.9;247.066_18.7;249.0791_65.2;255.0882_31.7;265.0738_34.7;267.09_108.6;271.118_19.5;273.1015_38.7;283.0831_32.6;285.0648_20.4;285.1019_35.6;293.0694_91.2;294.0711_26.1;297.1003_19.5;311.0785_91.2;312.0839_20.0;323.1546_52.1;333.0476_30.0;349.1308_247.6;350.133_52.1;367.1422_999.0;368.146_147.7 40 64 791 791_CNP0078581 0.7559155849430097 0.7840984541006903 InChI=1S/C20H18N4O5/c1-24-15-7-6-11(8-16(15)29-10-18(24)26)21-17(25)9-14-20(28)22-13-5-3-2-4-12(13)19(27)23-14/h2-8,14H,9-10H2,1H3,(H,21,25)(H,22,28)(H,23,27) 853.0;1629.0;908.0;348.0;348.0;1421.0;405.0;1583.0;2242.0;2285.0;1418.0;1220.0;1418.0;1784.0;1584.0;1989.0;1684.0;2242.0;1478.0;1224.0;1321.0;1324.0;1726.0;1826.0;1877.0;1877.0;1629.0;1113.0;1213.0;653.0;753.0;2242.0 2 193.054:[c]1[c]c([c]c2c1[N]C([C]O2)=O)N=[C][O];195.0685:c1([c])[c]N=C([C]([C]C(=[N])[O])N=C1[O])[O];199.0628:[c]1[c]c([c]c2c1N([C])C([C]O2)=O)N=[C][C];205.0685:[c]1[c]c([c]c2c1N([C])C([C]O2)=O)N=[C][O];219.0707:[c]1[c]c([c]c2c1N([C])C([C]O2)=O)N=C([C])[O];229.0739:[c]1[c]c([c]c2c1N([C])C([C]O2)=O)N=[C][C][C][N];231.0702:[c]1[c][c]c2c([c]1)N=C([C]([C]C(=[N])[O])N=C2[O])[O];231.091:[c]1[c]c([c][c]c1[N][C])N=C([C][C](C(=[N])[O])[N])[O];237.0787:[c]([c]c1[c]N([C])C([C]O1)=O)N=C([C][C][C][O])[O];243.0909:[c]1[c][c][c]c([c]1)N=C([C]([C]C(=Nc([c])[c])[O])[N])[O];246.0374:[c]1[c]c([c]c([c]1)[O])N=C([C][C](C(=[N])[O])N=[C][O])[O];247.066:[c]1[c]c([c]c([c]1)O[C][C]=O)N=C([C][C]C(=[N])[O])[O];249.0791:[c]1[c]c([c]c([c]1)[O])N=C([C][C](C(=[N])[O])N=[C][O])[O];255.0882:[c]1[c][c]c2c([c]1)N=C([C]([C][C]=Nc([c])[c])N=C2[O])[O];265.0738:[c]1[c][c]c2c([c]1)N=C([C]([C][C]=Nc([c][c])[c])N=C2[O])[O];267.0502:[c]1[c]c([c][c][c]1)N=C([C][C]2C(=N[c]c([c])C(=N2)[O])[O])[O];267.09:[c]1[c][c]c2c([c]1)N=C([C]([C][C]=Nc([c][c])[c])N=C2[O])[O];271.118:[c]1[c][c]c([c][c]1)C(=N[C]([C]C(=Nc([c][c])[c])[O])[C][O])[O];273.1015:[c]1[c]c([c]c2c1N([C])C([C]O2)=O)N=[C][C][C](C(=[N])[O])[N];283.0831:[c]1[c][c]c2c([c]1)N=C([C]([C]C(=Nc([c][c])[c])[O])N=C2[O])[O];285.0648:[c]1[c]c([c]c2c1N([C])C([C]O2)=O)N=[C][C][C]([C][O])N=[C][O];285.1019:[c]1[c][c]c2c([c]1)N=C([C]([C]C(=Nc([c][c])[c])[O])N=C2[O])[O];293.0694:[c]1[c][c][c]c([c]1)N=C([C]([C]C(=Nc2[c][c][c]c([c]2)[O])[O])[N])[O];297.1003:[c]1[c][c][c]c([c]1)N=C([C]([C]C(=Nc2[c][c][c]c([c]2)[O])[O])[N])[O];311.0785:[c]([c])c1[c]C(=N[C]([C]C(=Nc2[c][c][c]c([c]2)O[C])[O])C(=N1)[O])[O];312.0839:[c]([c])c1[c]C(=N[C]([C]C(=Nc2[c][c][c]c([c]2)O[C])[O])C(=N1)[O])[O];329.0886:[c]1[c]c([c]c2c1[N]C([C]O2)=O)N=C([C][C]3C(=N[c][c]C(=N3)[O])[O])[O];349.1308:[c]1[c][c]c2c([c]1)N=C([C]([C][C]=Nc3[c][c]c(c([c]3)O[C])[N][C])N=C2[O])[O];350.133:[c]1[c][c]c2c([c]1)N=C([C]([C][C]=Nc3[c][c]c(c([c]3)O[C])[N][C])N=C2[O])[O];367.1422:[c]1[c][c]c2c([c]1)N=C([C]([C]C(=Nc3[c][c]c(c([c]3)O[C])[N][C])[O])N=C2[O])[O];368.146:[c]1[c][c]c2c([c]1)N=C([C]([C]C(=Nc3[c][c]c(c([c]3)O[C])[N][C])[O])N=C2[O])[O];369.1459:[c]([c])[c]c([c])C(=N[C]([C]C(=Nc1[c][c]c2c([c]1)O[C]C(N2[C])=O)[O])[C][O])[O] 394.127719676 CNP0311701 C20H18N4O5 193.054:[C9H6N2O3+2H]+H+;195.0685:[C8H7N3O3+H]+H+;199.0628:[C11H9N2O2-2H]+;205.0685:[C10H9N2O3]+;219.0707:[C11H11N2O3]+;229.0739:[C12H9N3O2+H]+H+;231.0702:[C11H10N3O3-H]+;231.091:[C11H11N4O2]+;237.0787:[C11H11N2O4+H]+H+;243.0909:[C13H11N3O2+H]+H+;246.0374:[C11H9N3O4-H]+;247.066:[C12H10N2O4]+H+;249.0791:[C11H9N3O4+H]+H+;255.0882:[C14H10N3O2+2H]+H+;265.0738:[C15H11N3O2]+;267.0502:[C14H10N3O3-H]+;267.09:[C15H11N3O2+H]+H+;271.118:[C15H13N2O3+H]+H+;273.1015:[C13H10N4O3+2H]+H+;283.0831:[C15H13N3O3]+;285.0648:[C14H11N3O4]+;285.1019:[C15H13N3O3+H]+H+;293.0694:[C16H12N3O3-H]+;297.1003:[C16H12N3O3+2H]+H+;311.0785:[C16H13N3O4]+;312.0839:[C16H13N3O4]+H+;329.0886:[C15H11N4O5+H]+H+;349.1308:[C19H15N4O3+H]+H+;350.133:[C19H15N4O3+2H]+H+;367.1422:[C19H18N4O4]+H+;368.146:[C19H18N4O4+H]+H+;369.1459:[C19H17N3O5+H]+H+ UHFFFAOYSA CAXBVGREISWWAW 541.1439339050218 193.054_19.5;195.0685_23.0;199.0628_22.2;205.0685_20.4;219.0707_32.6;229.0739_17.8;231.0702_60.8;231.091_22.2;237.0787_22.2;243.0909_23.9;246.0374_18.7;247.066_18.7;249.0791_65.2;255.0882_31.7;265.0738_34.7;267.0502_23.5;267.09_108.6;271.118_19.5;273.1015_38.7;283.0831_32.6;285.0648_20.4;285.1019_35.6;293.0694_91.2;297.1003_19.5;311.0785_91.2;312.0839_20.0;329.0886_24.3;349.1308_247.6;350.133_52.1;367.1422_999.0;368.146_147.7;369.1459_28.2 32 64 791 791_CNP0311701 0.7529165525636494 0.7814307005056292 InChI=1S/C19H22O9/c1-16(24,5-20)14-19-6(4-7(21)25-14)17(2)10-8(13(19)28-19)27-15(23)18(10,3)11(22)9-12(17)26-9/h4,8-14,20,22,24H,5H2,1-3H3 796.0;796.0;696.0;1768.0;1404.0;1404.0;1768.0;1320.0;1392.0;1392.0;1404.0;1044.0;960.0;1404.0;1404.0;1492.0;1504.0;1404.0;1392.0;1404.0;1156.0;1256.0;1404.0;1492.0;1392.0;1604.0;808.0;708.0;708.0;808.0 2 195.0685:[C]12[C]OC(C1([C])[C]([C]3[C]([C]2[C])O3)[O])=O;197.0514:[C]1=[C]C(=O)O[C](C([C])([C][O])[O])C12[C]O2;199.0628:[C]1=[C]C(=O)O[C](C([C])([C][O])[O])C12[C]O2;211.1001:[C]12[C]([C])OC(C1([C])[C]([C]3[C]([C]2[C])O3)[O])=O;219.0707:C1(=[C][C]=O)[C]([C])[C]2[C]([C]3[C]1O3)OC([C]2[C])=O;225.0794:[C]1=[C]C(=O)O[C](C([C])([C][O])[O])C12[C]([C][C])O2;229.0739:C([C])(=O)O[C](C([C])([C][O])[O])C1([C])[C]([C][O])O1;231.0702:[C]12[C]3[C]4[C]([C]C1([C])[C]5[C]([C]C2([C])C(=O)O3)O5)O4;237.0787:[C]1([C]2[C]([C]([C])[C]C1([C])C(=O)O[C][C]3[C]O3)O2)[O];239.0953:C1(=[C]C(=O)O[C](C([C])([C][O])[O])C12[C]O2)[C]([C])[C];243.0909:[C]1[C]([C]2[C]([C](C([C])([C][O])[O])[O])O2)OC([C]1[C])=O;247.066:C12=[C]C(=O)O[C]C13[C]([C]4[C]([C]2[C])[C]([C])C(=O)O4)O3;249.0791:[C]12[C]3[C]4[C]([C]C1([C])[C]5[C]([C](C2([C])C(=O)O3)[O])O5)O4;255.0882:C1(=[C]C(=O)O[C](C([C])([C][O])[O])C12[C]([C][O])O2)[C][C];265.0738:[C](=[C]C(=O)[O])C1([C])[C]C([C])([C]([C]2[C]1O2)[O])C(=O)O[C];267.0502:[C]1=[C]C(=O)O[C](C([C])([C][O])[O])C12[C]([C]([C])O[C]=O)O2;267.09:[C](=[C]C(=O)[O])C1([C])[C]C([C])([C]([C]2[C]1O2)[O])C(=O)O[C];273.1015:[C]1[C]([C]2[C]([C](C([C])([C][O])[O])[O])O2)OC(C1([C])[C][O])=O;283.0831:[C]1=[C]C(=O)O[C](C([C])([C][O])[O])C12[C]([C]OC([C][C])=O)O2;285.1019:C1(=[C]C(=O)O[C](C([C])([C][O])[O])[C]1[O])[C]([C])[C]2[C]([C][O])O2;293.0694:C1(=[C]C(=O)[O])[C]2[C]3[C]([C]4[C]1O4)OC(C3([C])[C]([C]5[C]2O5)[O])=O;294.0711:C1(=[C]C(=O)[O])[C]2[C]3[C]([C]4[C]1O4)OC(C3([C])[C]([C]5[C]2O5)[O])=O;297.1003:C1(=[C]C(=O)O[C](C([C])([C][O])[O])C12[C]([C][O])O2)[C]([C])[C]3[C]O3;311.0785:[C]1=[C]C(=O)O[C](C([C])([C][O])[O])C12[C]([C]OC([C]([C])[C][O])=O)O2;312.0839:[C]1=[C]C(=O)O[C](C([C])([C][O])[O])C12[C]([C]OC([C]([C])[C][O])=O)O2;323.1546:C12=[C]C(=O)O[C](C([C])([C][O])[O])C13[C]([C][C](C2([C])[C]4[C]O4)[C][C])O3;349.1308:C1(=[C])C2([C])[C]3[C]([C]4C1([C]C([C])([C][O])[O])O4)OC(C3([C])[C]([C]5[C]2O5)[O])=O;350.133:C1(=[C])C2([C])[C]3[C]([C]4C1([C]C([C])([C][O])[O])O4)OC(C3([C])[C]([C]5[C]2O5)[O])=O;367.1422:C1(=[C])C2([C])[C]3[C]([C]4C1([C](C([C])([C][O])[O])[O])O4)OC(C3([C])[C]([C]5[C]2O5)[O])=O;368.146:C1(=[C])C2([C])[C]3[C]([C]4C1([C](C([C])([C][O])[O])[O])O4)OC(C3([C])[C]([C]5[C]2O5)[O])=O 394.126382284 CNP0133157 C19H22O9 195.0685:[C10H12O4-H]+;197.0514:[C9H10O5-H]+;199.0628:[C9H10O5]+H+;211.1001:[C11H13O4+H]+H+;219.0707:[C12H10O4]+H+;225.0794:[C11H12O5]+H+;229.0739:[C10H11O6+H]+H+;231.0702:[C13H11O4]+;237.0787:[C12H13O5]+;239.0953:[C12H14O5]+H+;243.0909:[C11H14O6]+H+;247.066:[C13H11O5]+;249.0791:[C13H13O5]+;255.0882:[C12H14O6]+H+;265.0738:[C13H13O6]+;267.0502:[C12H12O7-H]+;267.09:[C13H13O6+H]+H+;273.1015:[C12H16O7]+H+;283.0831:[C13H14O7]+H+;285.1019:[C13H16O7]+H+;293.0694:[C14H11O7+H]+H+;294.0711:[C14H11O7+2H]+H+;297.1003:[C14H16O7]+H+;311.0785:[C14H16O8-H]+;312.0839:[C14H16O8]+;323.1546:[C17H20O6+2H]+H+;349.1308:[C18H22O7-H]+;350.133:[C18H22O7]+;367.1422:[C18H22O8]+H+;368.146:[C18H22O8+H]+H+ UHFFFAOYSA LCHSSOYHOCFOEO 539.3027892533895 195.0685_23.0;197.0514_17.4;199.0628_22.2;211.1001_18.7;219.0707_32.6;225.0794_26.1;229.0739_17.8;231.0702_60.8;237.0787_22.2;239.0953_27.4;243.0909_23.9;247.066_18.7;249.0791_65.2;255.0882_31.7;265.0738_34.7;267.0502_23.5;267.09_108.6;273.1015_38.7;283.0831_32.6;285.1019_35.6;293.0694_91.2;294.0711_26.1;297.1003_19.5;311.0785_91.2;312.0839_20.0;323.1546_52.1;349.1308_247.6;350.133_52.1;367.1422_999.0;368.146_147.7 30 64 791 791_CNP0133157 0.953368862232426 0.7665267428269735 InChI=1S/C19H22O9/c1-16(24,5-20)14-19-6(4-7(21)25-14)17(2)10-8(13(19)28-19)27-15(23)18(10,3)12-9(26-12)11(17)22/h4,8-14,20,22,24H,5H2,1-3H3 796.0;796.0;696.0;1768.0;1404.0;1404.0;1768.0;1320.0;1392.0;1392.0;1404.0;1044.0;960.0;1404.0;1404.0;1492.0;1492.0;1392.0;1404.0;1156.0;1256.0;1504.0;1492.0;1392.0;1604.0;808.0;708.0;708.0;808.0 2 195.0685:[C]12[C]OC(C1([C])[C]3[C]([C]([C]2[C])[O])O3)=O;197.0514:[C]1=[C]C(=O)O[C](C([C])([C][O])[O])C12[C]O2;199.0628:[C]1=[C]C(=O)O[C](C([C])([C][O])[O])C12[C]O2;211.1001:[C]12[C]([C])OC(C1([C])[C]3[C]([C]([C]2[C])[O])O3)=O;219.0707:C1(=[C][C]=O)[C]([C])[C]2[C]([C]3[C]1O3)OC([C]2[C])=O;225.0794:[C]1=[C]C(=O)O[C](C([C])([C][O])[O])C12[C]([C][C])O2;229.0739:C([C])(=O)O[C](C([C])([C][O])[O])C1([C])[C]([C][O])O1;231.0702:[C]12[C]3[C]4[C]([C]C1([C])[C][C]5[C](C2([C])C(=O)O3)O5)O4;237.0787:[C]1([C]2[C](C([C])([C][C]1[C])C(=O)O[C][C]3[C]O3)O2)[O];239.0953:C1(=[C]C(=O)O[C](C([C])([C][O])[O])C12[C]O2)[C]([C])[C];243.0909:C1(=[C]C(=O)O[C](C([C])([C][O])[O])[C]1[O])[C]([C])[C][O];247.066:C12=[C]C(=O)O[C]C13[C]([C]4[C]([C]2[C])[C]([C])C(=O)O4)O3;249.0791:[C]12[C]3[C]4[C]([C]C1([C])[C]([C]5[C](C2([C])C(=O)O3)O5)[O])O4;255.0882:C1(=[C]C(=O)O[C](C([C])([C][O])[O])C12[C]([C][O])O2)[C][C];265.0738:[C](=[C]C(=O)[O])C1([C])[C]C([C])([C]2[C]([C]1[O])O2)C(=O)O[C];267.0502:[C]1=[C]C(=O)O[C](C([C])([C][O])[O])C12[C]([C]([C])O[C]=O)O2;267.09:C1(=[C]C(=O)O[C](C([C])([C][O])[O])C12[C]O2)C([C])([C])[C][O];283.0831:[C]1=[C]C(=O)O[C](C([C])([C][O])[O])C12[C]([C]OC([C][C])=O)O2;285.1019:C1(=[C]C(=O)O[C](C([C])([C][O])[O])C12[C]([C][O])O2)[C]([C])[C][O];293.0694:C1(=[C]C(=O)[O])[C]2[C]3[C]([C]4[C]1O4)OC(C3([C])[C]5[C]([C]2[O])O5)=O;294.0711:C1(=[C]C(=O)[O])[C]2[C]3[C]([C]4[C]1O4)OC(C3([C])[C]5[C]([C]2[O])O5)=O;297.1003:[C]1[C]([C]2[C]([C]C([C])([C][O])[O])O2)OC(C1([C])[C]3[C]([C][O])O3)=O;311.0785:[C]1[C]([C]2[C]([C](C([C])([C][O])[O])O[C]=O)O2)OC(C1([C])[C]3[C]O3)=O;312.0839:[C]1[C]([C]2[C]([C](C([C])([C][O])[O])O[C]=O)O2)OC(C1([C])[C]3[C]O3)=O;323.1546:C12=[C]C(=O)O[C](C([C])([C][O])[O])C13[C]([C][C]([C]2[C])[C]([C])[C]4[C]O4)O3;349.1308:C1(=[C])C2([C])[C]3[C]([C]4C1([C]C([C])([C][O])[O])O4)OC(C3([C])[C]5[C]([C]2[O])O5)=O;350.133:C1(=[C])C2([C])[C]3[C]([C]4C1([C]C([C])([C][O])[O])O4)OC(C3([C])[C]5[C]([C]2[O])O5)=O;367.1422:C1(=[C])C2([C])[C]3[C]([C]4C1([C](C([C])([C][O])[O])[O])O4)OC(C3([C])[C]5[C]([C]2[O])O5)=O;368.146:C1(=[C])C2([C])[C]3[C]([C]4C1([C](C([C])([C][O])[O])[O])O4)OC(C3([C])[C]5[C]([C]2[O])O5)=O 394.126382284 CNP0149055 C19H22O9 195.0685:[C10H12O4-H]+;197.0514:[C9H10O5-H]+;199.0628:[C9H10O5]+H+;211.1001:[C11H13O4+H]+H+;219.0707:[C12H10O4]+H+;225.0794:[C11H12O5]+H+;229.0739:[C10H11O6+H]+H+;231.0702:[C13H11O4]+;237.0787:[C12H13O5]+;239.0953:[C12H14O5]+H+;243.0909:[C11H14O6]+H+;247.066:[C13H11O5]+;249.0791:[C13H13O5]+;255.0882:[C12H14O6]+H+;265.0738:[C13H13O6]+;267.0502:[C12H12O7-H]+;267.09:[C13H16O6-H]+;283.0831:[C13H14O7]+H+;285.1019:[C13H16O7]+H+;293.0694:[C14H11O7+H]+H+;294.0711:[C14H11O7+2H]+H+;297.1003:[C14H18O7-H]+;311.0785:[C14H16O8-H]+;312.0839:[C14H16O8]+;323.1546:[C17H20O6+2H]+H+;349.1308:[C18H22O7-H]+;350.133:[C18H22O7]+;367.1422:[C18H22O8]+H+;368.146:[C18H22O8+H]+H+ UHFFFAOYSA QODGSYLMQYODBG 529.0168535436552 195.0685_23.0;197.0514_17.4;199.0628_22.2;211.1001_18.7;219.0707_32.6;225.0794_26.1;229.0739_17.8;231.0702_60.8;237.0787_22.2;239.0953_27.4;243.0909_23.9;247.066_18.7;249.0791_65.2;255.0882_31.7;265.0738_34.7;267.0502_23.5;267.09_108.6;283.0831_32.6;285.1019_35.6;293.0694_91.2;294.0711_26.1;297.1003_19.5;311.0785_91.2;312.0839_20.0;323.1546_52.1;349.1308_247.6;350.133_52.1;367.1422_999.0;368.146_147.7 29 64 791 791_CNP0149055 0.955220880217621 0.7644008780248688 InChI=1S/C20H18F4N2O2/c21-16-6-3-14-11-25(10-13-1-4-15(5-2-13)20(22,23)24)8-7-17-12-28-19(27)26(17)18(14)9-16/h1-6,9,17H,7-8,10-12H2 653.0;753.0;2141.0;1013.0;1629.0;1834.0;2132.0;1268.0;1834.0;1934.0;1682.0;1934.0;2132.0;1475.0;1294.0;1094.0;1330.0;1324.0;2648.0;2077.0;1670.0;1627.0;753.0;932.0;1249.0;765.0;665.0;968.0;665.0;765.0;1834.0 2 193.054:[c]1[c]c([C])c([c]c1F)N2[C][C]OC2=O;195.0685:[c]1[c]c([C])c([c]c1F)N2[C][C]OC2=O;199.0628:[c]([c]c([c])[C][N][C][c])c([c])C(F)(F)F;205.0685:[c]1[c]c2[C][N][C][C][C]N(c2[c]c1F)[C]=O;211.1001:[C]1[C][C]2[C]OC(N2c([c][c]F)[c][C][N]1)=O;225.0794:[c]1[c]c([c][c]c1C(F)(F)F)[C][N][C]c([c])[c];229.0739:[c]1[c]c2[C]N([C][C][C]N(c2[c]c1F)[C]=O)[C][c];231.091:[c]1[c]c2[C]N([C][C][C]([C])N(c2[c]c1F)[C]=O)[C];237.0787:[c]1[c]c([c][c]c1C(F)(F)F)[C][N][C]c([c])[c][c];239.0953:[c]1[c]c([c][c]c1C(F)(F)F)[C][N][C]c([c])[c][c];243.0909:[c]([c]c([c])[C][N][C][C][C][C][O])c([c])C(F)(F)F;249.0791:[c]1[c]c([c][c]c1C(F)(F)F)[C][N][C]c([c][c])[c][c];255.0882:[c]1[c]c2[C]N([C][C][C]N(c2[c]c1F)[C]=O)[C]c([c])[c];261.129:[c]1[c]c([c][c]c1C(F)(F)F)[C][N][C][C][C]([C][O])[N];265.0738:[c]1[c]c([c][c]c1[C](F)F)[C][N][C][C][C]2[C]OC([N]2)=O;267.09:[c]1[c]c([c][c]c1[C](F)F)[C][N][C][C][C]2[C]OC([N]2)=O;271.118:[c]1[c]c([c][c]c1C(F)(F)F)[C][N][C][C][C]([C])[N][C]=O;273.1015:[c]1[c]c2[C]N([C][C][C]3[C]OC(N3c2[c]c1F)=O)[C][c][c];277.1474:[C]1[C][C]2[C]OC(N2c([c]c([c])F)[c][C]N1[C]c([c])[c])=O;283.0831:[c][c]c([c][c])[C][N][C]c1[c][c]c([c]c1N2[C][C]OC2=O)F;285.1019:[c]([c]c([c])[C]N([C][C][C][C]O[C]=O)[C])c([c])C(F)(F)F;294.0711:[c]([c]c([c])[C][N][C]c1[c][c]c([c]c1[N])F)c([c])C(F)(F)F;297.1003:[c]1[c]c([c][c]c1C(F)(F)F)[C]N([C])[C]c2[c][c]c([c][c]2)F;305.1408:[c]1[c]c([c][c][c]1)[C]N2[C][C][C]3[C]OC(N3c4[c][c][c][c]c4[C]2)=O;333.164:[c]1[c]c([c][c]c1C(F)(F)F)[C]N2[C][C][C]([C])[N]c3[c][c][c][c]c3[C]2;349.1308:[c]1[c]c([c][c]c1C(F)(F)F)[C]N2[C][C][C]([C])[N]c3[c]c([c][c]c3[C]2)F;350.133:[c]1[c]c([c][c]c1C(F)(F)F)[C]N2[C][C][C]([C])[N]c3[c]c([c][c]c3[C]2)F;357.1561:[c]1[c]c([c][c]c1[C](F)F)[C]N2[C][C][C]3[C]OC(N3c4[c][c][c][c]c4[C]2)=O;367.1422:[c]1[c]c([c][c]c1C(F)(F)F)[C]N2[C][C][C]([C][O])[N]c3[c]c([c][c]c3[C]2)F;368.146:[c]1[c]c([c][c]c1C(F)(F)F)[C]N2[C][C][C]([C][O])[N]c3[c]c([c][c]c3[C]2)F;369.1459:[c]1[c]c([c][c]c1C(F)(F)F)[C]N([C][C][C][C]O[C]=O)[C][c][c][c]c([c])F 394.130440696 CNP0011961 C20H18F4N2O2 193.054:[C10H8FNO2]+;195.0685:[C10H8FNO2+H]+H+;199.0628:[C10H8F3N]+;205.0685:[C11H10FN2O]+;211.1001:[C10H10FN2O2+H]+H+;225.0794:[C12H9F3N]+H+;229.0739:[C13H12FN2O-2H]+;231.091:[C13H14FN2O-2H]+;237.0787:[C13H10F3N]+;239.0953:[C13H10F3N+H]+H+;243.0909:[C12H13F3NO-H]+;249.0791:[C14H11F3N-H]+;255.0882:[C15H14FN2O-2H]+;261.129:[C12H13F3N2O+2H]+H+;265.0738:[C13H13F2N2O2-2H]+;267.09:[C13H13F2N2O2]+;271.118:[C13H13F3N2O]+H+;273.1015:[C15H15FN2O2-H]+;277.1474:[C15H15FN2O2+2H]+H+;283.0831:[C16H14FN2O2-2H]+;285.1019:[C14H15F3NO2-H]+;294.0711:[C15H11F4N2-H]+;297.1003:[C16H13F4N+H]+H+;305.1408:[C19H18N2O2-H]+;333.164:[C19H18F3N2+H]+H+;349.1308:[C19H18F4N2-H]+;350.133:[C19H18F4N2]+;357.1561:[C20H18F2N2O2]+H+;367.1422:[C19H18F4N2O]+H+;368.146:[C19H18F4N2O+H]+H+;369.1459:[C19H18F4NO2]+H+ UHFFFAOYSA JEKNRYHMROGXJN 527.5496923269167 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394.126382284 CNP0191713 C19H22O9 176.0089:[C9H6O4-2H]+;187.0277:[C11H8O3-H]+;193.0155:[C9H7O5-2H]+;193.054:[C10H7O4+H]+H+;195.0685:[C10H9O4+H]+H+;197.0514:[C13H10O2-H]+;199.026:[C12H8O3-H]+;199.0628:[C13H10O2]+H+;205.0685:[C8H12O6]+H+;219.0707:[C12H8O4+2H]+H+;225.0794:[C11H11O5+H]+H+;227.0234:[C13H9O4-2H]+;229.0739:[C14H12O3]+H+;231.0702:[C13H11O4]+;231.091:[C14H12O3+2H]+H+;237.0787:[C12H12O5]+H+;239.0388:[C14H9O4-2H]+;239.0953:[C12H12O5+2H]+H+;243.0909:[C11H12O6+2H]+H+;247.066:[C13H11O5]+;249.0791:[C13H11O5+H]+H+;255.0882:[C12H12O6+2H]+H+;265.0738:[C13H13O6]+;267.0502:[C12H11O7]+;267.09:[C13H13O6+H]+H+;271.118:[C13H16O6+2H]+H+;273.1015:[C12H15O7+H]+H+;283.0831:[C13H15O7]+;285.0648:[C16H13O5]+;285.1019:[C13H15O7+H]+H+;293.0694:[C14H14O7-H]+;294.0711:[C14H14O7]+;297.1003:[C14H16O7]+H+;311.0785:[C14H16O8-H]+;312.0839:[C14H16O8]+;329.0886:[C14H17O9]+;333.0476:[C16H15O8-2H]+;349.1308:[C18H19O7+H]+H+;350.133:[C18H19O7+2H]+H+;367.1422:[C18H21O8+H]+H+;368.146:[C18H21O8+2H]+H+ UHFFFAOYSA 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1784.0;1672.0;1920.0;2020.0;820.0;820.0;720.0;1224.0;1068.0;920.0;2020.0;1068.0;1156.0;360.0;1672.0;1920.0;1268.0;2120.0;1144.0;1168.0;1920.0;808.0;1572.0;1684.0;448.0;1224.0;1056.0;1324.0;1572.0;1572.0;1224.0;2548.0;2448.0;1268.0;1168.0;1268.0;1324.0;2144.0 2 169.0161:[c][c]c([c][c][O])-c1[c]c([c][c][c]1)[O];187.0277:[c]([c][O])O[C]1[C]([C]([C]([C]O1)[O])[O])[O];193.054:[c]1[c]c([c]c(c1O[C]O[C][C][O])[O])-[c];195.0685:[c]1[c]c([c]c(c1O[C]O[C][C][O])[O])-[c];197.0514:[c]1[c]c([c]c([c]1)[O])-c2[c][c][c]c([c]2)O[C];199.026:[c]1[c]c([c]c([c]1)[O])-c2[c]c([c]c([c]2)[O])[O];199.0628:[c]1[c]c([c]c([c]1)[O])-c2[c][c][c]c([c]2)O[C];205.0685:[c]([c])O[C]1[C]([C]([C]([C]([C][O])O1)[O])[O])[O];211.0284:[c]1[c]c([c]c(c1O[C])[O])-c2[c]c([c][c][c]2)[O];219.0707:[c]1[c]c([c]c(c1[O])[O])-c2[c]c([c]c([c]2)[O])[O];225.0794:[c]1[c]c([c]c(c1O[C]([C][O])O[C][C][O])[O])-[c];227.0234:[c]1[c]c([c]c(c1O[C][O])[O])-c2[c]c([c][c][c]2)[O];229.0739:[c]1[c][c][c]c(c1O[C]([C]([C]([C][O])[O])[O])[O])[O];231.0702:[c]1[c]c([c]c(c1[O])[O])-c2[c]c([c]c([c]2)O[C])[O];231.091:[c]([c][c])[c]O[C]1[C]([C]([C]([C]([C][O])O1)[O])[O])[O];237.0787:[c]1[c]c([c]c(c1O[C]([C][O])O[C][C][O])[O])-[c][c];239.0388:[c]1[c]c([c]c(c1O[C][C][O])[O])-c2[c]c([c][c][c]2)[O];239.0953:[c]1[c]c([c]c(c1O[C]([C][O])O[C][C][O])[O])-[c][c];243.0909:[c]1[c][c][c]c(c1O[C]([C]([C][O])[O])O[C][C][O])[O];247.066:[c]1[c]c([c]c(c1O[C][O])[O])-c2[c]c([c]c([c]2)[O])[O];249.0791:[c]1[c]c([c]c(c1O[C]O[C][C][O])[O])-[c][c][c]O[C];255.0882:[c]1[c][c][c]c(c1O[C]2[C]([C]([C]([C]([C])O2)[O])[O])[O])[O];265.0738:[c]1[c]c([c]c(c1O[C]2[C]([C]([C]([C]O2)[O])[O])[O])[O])-[c][c];267.09:[c]1[c]c([c]c(c1O[C]2[C]([C]([C]([C]([C])O2)[O])[O])[O])[O])-[c];273.1015:[c]1[c][c][c]c(c1O[C]2[C]([C]([C]([C]([C][O])O2)[O])[O])[O])[O];283.0831:[c]1[c]c([c]c(c1O[C]2[C]([C]([C]([C]([C][O])O2)[O])[O])[O])[O])-[c];285.0648:[c]1[c]c([c]c(c1O[C]O[C][C])[O])-c2[c]c([c]c([c]2)O[C])[O];285.1019:[c]1[c]c([c]c(c1O[C]2[C]([C]([C]([C]([C][O])O2)[O])[O])[O])[O])-[c];293.0694:[c]1[c]c([c]c(c1O[C]2[C]([C]([C]([C]O2)[O])[O])[O])[O])-[c][c][c][O];294.0711:[c]1[c]c([c]c(c1O[C]2[C]([C]([C]([C]O2)[O])[O])[O])[O])-[c][c][c][O];297.1003:[c]1[c]c([c]c(c1O[C]2[C]([C]([C]([C]([C][O])O2)[O])[O])[O])[O])-[c][c];311.0785:[c]([c]c(c([c])O[C]1[C]([C]([C]([C]([C][O])O1)[O])[O])[O])[O])-[c][c][c][O];312.0839:[c]([c]c(c([c])O[C]1[C]([C]([C]([C]([C][O])O1)[O])[O])[O])[O])-[c][c][c][O];333.0476:[c]1[c]c([c]c(c1O[C]([C]([C]([C][O])[O])[O])[O])[O])-c2[c]c([c]c([c]2)[O])[O];349.1308:[c]1[c]c([c]c(c1O[C][C]([C]([C]([C])[O])[O])[O])[O])-c2[c]c([c]c([c]2)O[C])[O];350.133:[c]1[c]c([c]c(c1O[C][C]([C]([C]([C])[O])[O])[O])[O])-c2[c]c([c]c([c]2)O[C])[O];367.1422:[c]1[c]c([c]c(c1O[C]2[C]([C]([C]([C]([C][O])O2)[O])[O])[O])[O])-c([c])[c]c([c])O[C];368.146:[c]([c]c(c([c])O[C][C]([C]([C]([C][C][O])[O])[O])[O])[O])-c1[c]c([c]c([c]1)O[C])[O] 394.12638228399993 CNP0244111 C19H22O9 169.0161:[C11H7O2-2H]+;187.0277:[C7H8O6-H]+;193.054:[C10H9O4]+;195.0685:[C10H9O4+H]+H+;197.0514:[C13H10O2-H]+;199.026:[C12H8O3-H]+;199.0628:[C13H10O2]+H+;205.0685:[C8H12O6]+H+;211.0284:[C13H7O3]+;219.0707:[C12H8O4+2H]+H+;225.0794:[C11H11O5+H]+H+;227.0234:[C13H7O4]+;229.0739:[C10H11O6+H]+H+;231.0702:[C13H11O4]+;231.091:[C10H13O6+H]+H+;237.0787:[C12H12O5]+H+;239.0388:[C14H9O4-2H]+;239.0953:[C12H12O5+2H]+H+;243.0909:[C11H13O6+H]+H+;247.066:[C13H9O5+H]+H+;249.0791:[C13H13O5]+;255.0882:[C12H13O6+H]+H+;265.0738:[C13H12O6]+H+;267.09:[C13H13O6+H]+H+;273.1015:[C12H15O7+H]+H+;283.0831:[C13H15O7]+;285.0648:[C16H13O5]+;285.1019:[C13H15O7+H]+H+;293.0694:[C14H13O7]+;294.0711:[C14H13O7]+H+;297.1003:[C14H16O7]+H+;311.0785:[C14H16O8-H]+;312.0839:[C14H16O8]+;333.0476:[C16H15O8-2H]+;349.1308:[C18H19O7+H]+H+;350.133:[C18H19O7+2H]+H+;367.1422:[C18H21O8+H]+H+;368.146:[C18H21O8+2H]+H+ UHFFFAOYSA ABOFFLDSECRPEQ 505.768318349534 169.0161_19.1;187.0277_18.2;193.054_19.5;195.0685_23.0;197.0514_17.4;199.026_17.8;199.0628_22.2;205.0685_20.4;211.0284_95.6;219.0707_32.6;225.0794_26.1;227.0234_17.8;229.0739_17.8;231.0702_60.8;231.091_22.2;237.0787_22.2;239.0388_21.3;239.0953_27.4;243.0909_23.9;247.066_18.7;249.0791_65.2;255.0882_31.7;265.0738_34.7;267.09_108.6;273.1015_38.7;283.0831_32.6;285.0648_20.4;285.1019_35.6;293.0694_91.2;294.0711_26.1;297.1003_19.5;311.0785_91.2;312.0839_20.0;333.0476_30.0;349.1308_247.6;350.133_52.1;367.1422_999.0;368.146_147.7 38 64 791 791_CNP0244111 0.7300435125350355 0.713591525858031 InChI=1S/C19H22O9/c1-25-13-6-10(4-5-12(13)21)17(22)16(9-20)28-18-14(26-2)7-11(19(23)24)8-15(18)27-3/h4-8,16-17,20-22H,9H2,1-3H3,(H,23,24) 796.0;696.0;360.0;460.0;696.0;908.0;1772.0;1572.0;1672.0;448.0;1772.0;1572.0;808.0;1572.0;1684.0;1324.0;2548.0;448.0;1224.0;1324.0;1684.0;1584.0;1224.0;808.0;348.0;448.0;1324.0;2167.0 2 193.054:[c]1[c]c(c(c([c]1)O[C])O[C][C][O])O[C];195.0685:[c]1[c]c(c(c([c]1)O[C])O[C][C][O])O[C];197.0514:c1([c]c(c(c([c]1)O[C])[O])O[C])C(=O)[O];199.0628:c1([c]c(c(c([c]1)O[C])[O])O[C])C(=O)[O];225.0794:[c]1[c]c(c(c([c]1)O[C])O[C]([C][O])[C][O])O[C];229.0739:c1([c]c(c(c([c]1)O[C])O[C][C][O])[O])C(=O)[O];231.091:[c]([c]c(c([c]O[C])O[C][C][O])O[C])C(=O)[O];237.0787:[c]1[c]c(c(c([c]1)O[C])O[C]([C][O])[C]([c])[O])O[C];239.0953:[c]1[c]c(c(c([c]1)O[C])O[C]([C][O])[C]([c])[O])O[C];243.0909:c1([c]c(c(c([c]1)O[C])O[C][C][O])O[C])C(=O)[O];247.066:[c]1[c]c([c]c(c1[O])O[C])[C]([C]O[c]c([c])O[C])[O];249.0791:[c]1[c]c([c]c(c1[O])O[C])[C]([C]O[c]c([c])O[C])[O];255.0882:c1([c]c(c(c([c]1)O[C])O[C]([C])[C][O])O[C])C(=O)[O];265.0738:[c]([c])[C]([C]Oc1c([c]c([c]c1O[C])C(=O)[O])O[C])[O];267.0502:c1([c]c(c(c([c]1)O[C])O[C]([C][O])[C]([c])[O])[O])C(=O)[O];267.09:[c]1[c]c([c]c(c1[O])O[C])[C]([C]([C][O])O[c][c]O[C])[O];271.118:c([c])([c][c]O[C])[C]([C]([C][O])Oc([c]O[C])[c]O[C])[O];273.1015:c1([c]c(c(c([c]1)O[C])O[C]([C][O])[C][O])O[C])C(=O)[O];283.0831:c1([c]c(c(c([c]1)O[C])O[C]([C][O])[C]([c])[O])O[C])C(=O)[O];285.1019:c1([c]c(c(c([c]1)O[C])O[C]([C][O])[C]([c])[O])O[C])C(=O)[O];293.0694:c([c])([c])[C]([C]([C][O])Oc1c([c]c([c]c1O[C])C(=O)[O])[O])[O];294.0711:c([c])([c])[C]([C]([C][O])Oc1c([c]c([c]c1O[C])C(=O)[O])[O])[O];297.1003:[c]([c])[C]([C]([C][O])Oc1c([c]c([c]c1O[C])C(=O)[O])O[C])[O];329.0886:[c]1[c]c([c]c(c1[O])O[C])[C]([C]([C])Oc2c([c][c][c]c2O[C])O[C])[O];349.1308:[c]1[c]c([c]c(c1[O])O[C])[C]([C]([C][O])Oc2c([c][c][c]c2O[C])O[C])[O];350.133:[c]1[c]c([c]c(c1[O])O[C])[C]([C]([C][O])Oc2c([c][c][c]c2O[C])O[C])[O];367.1422:[c][c]c([c][c]O[C])[C]([C]([C][O])Oc1c([c]c([c]c1O[C])C(=O)[O])O[C])[O];368.146:[c]([c]c(c([c])[O])O[C])[C]([C]([C][O])Oc1c([c]c([c]c1O[C])[C][O])O[C])[O] 394.12638228399993 CNP0145574 C19H22O9 193.054:[C10H10O4-H]+;195.0685:[C10H10O4]+H+;197.0514:[C9H9O5]+;199.0628:[C9H9O5+H]+H+;225.0794:[C11H13O5]+;229.0739:[C10H10O6+2H]+H+;231.091:[C10H12O6+2H]+H+;237.0787:[C12H13O5]+;239.0953:[C12H13O5+H]+H+;243.0909:[C11H13O6+H]+H+;247.066:[C13H13O5-2H]+;249.0791:[C13H13O5]+;255.0882:[C12H13O6+H]+H+;265.0738:[C13H12O6]+H+;267.0502:[C12H12O7-H]+;267.09:[C13H16O6-H]+;271.118:[C13H17O6+H]+H+;273.1015:[C12H15O7+H]+H+;283.0831:[C13H15O7]+;285.1019:[C13H15O7+H]+H+;293.0694:[C14H14O7-H]+;294.0711:[C14H14O7]+;297.1003:[C14H16O7]+H+;329.0886:[C18H18O6-H]+;349.1308:[C18H20O7]+H+;350.133:[C18H20O7+H]+H+;367.1422:[C18H21O8+H]+H+;368.146:[C18H21O8+2H]+H+ UHFFFAOYSA MQVYKIDHPDISFD 492.4837225281834 193.054_19.5;195.0685_23.0;197.0514_17.4;199.0628_22.2;225.0794_26.1;229.0739_17.8;231.091_22.2;237.0787_22.2;239.0953_27.4;243.0909_23.9;247.066_18.7;249.0791_65.2;255.0882_31.7;265.0738_34.7;267.0502_23.5;267.09_108.6;271.118_19.5;273.1015_38.7;283.0831_32.6;285.1019_35.6;293.0694_91.2;294.0711_26.1;297.1003_19.5;329.0886_24.3;349.1308_247.6;350.133_52.1;367.1422_999.0;368.146_147.7 28 64 791 791_CNP0145574 0.7261527077131681 0.7118668012937162 InChI=1S/C25H18N2O3/c1-15-22(28)19-8-5-9-20(24(19)30-23(15)16-6-3-2-4-7-16)25(29)27-18-10-11-21-17(14-18)12-13-26-21/h2-14,26H,1H3,(H,27,29) 1572.0;753.0;653.0;2044.0;1944.0;1224.0;853.0;1324.0;1244.0;1529.0;1068.0;1324.0;1729.0;448.0;1932.0;2396.0;853.0;1025.0;808.0;1729.0;405.0;1629.0;1715.0;2144.0;2144.0;2044.0;1224.0;1539.0;1439.0;696.0;796.0;2549.0 2 169.0161:[c]1[c][c][c]c([c]1)-c2[c]c([c][c]o2)=O;185.0106:[c]1[c][c]c(c2c1c(c([C])[c]o2)=O)[C]=O;187.0277:[c]1[c][c]c(c2c1c(c([C])[c]o2)=O)[C]=O;193.054:[c]1[c][c][c]c([c]1)-[c]c([C])c(c([c][c])[c])=O;195.0685:[c]1[c][c][c]c([c]1)-[c]c([C])c(c([c][c])[c])=O;197.0514:[c]1[c][c][c]c([c]1)-c2c([C])c(c([c])[c]o2)=O;199.026:[c]1[c][c]c(c2c1c(c([C])[c]o2)=O)C([N])=O;199.0628:[c]1[c][c][c]c([c]1)-c2c([C])c(c([c])[c]o2)=O;205.0685:[c]1[c][c][c]c([c]1)-c([c][C])oc2[c][c][c][c][c]2;211.0284:[c]1[c][c]c(c2c1c(c([C])c(-[c][c])o2)=O)[C]=O;219.0707:[c]1[c][c][c]c([c]1)-[c]c([C])c(c2[c][c][c][c][c]2)=O;225.0794:[c]1[c][c][c]c([c]1)-c2c([C])c(c([c][c][c])[c]o2)=O;229.0739:[c]1[c][c]c(c2c1c(c([C])c(-[c][c])o2)=O)C([N])=O;237.0787:[c]1[c][c][c]c([c]1)-c2c([C])c(c3[c][c][c][c]c3o2)=O;239.0388:[c]1[c]c([c]c2[c][c]nc12)[N]C([c]c([c]c=O)o)=O;243.0909:[c]1[c][c]c(c(c1c([c][C])=O)o)C([N]c([c][c])[c])=O;246.0374:[c]1[c][c][c]c([c]1)-c2[c]c(c3[c][c][c]c(c3o2)[C]=O)=O;247.066:[c]1[c][c][c]c([c]1)-[c]c([C])c(c2[c][c][c]c([c]2)[C]=O)=O;249.0791:[c]1[c][c]c(c([c]1)o)C([N]c2[c][c]c3c([c][c]n3)[c]2)=O;255.0882:[c]([c])c([c])-c1c([C])c(c2[c][c][c]c(c2o1)C([N])=O)=O;265.0738:[c]1[c][c][c]c([c]1)-c2c([C])c(c3[c][c][c]c(c3o2)[C]=O)=O;267.09:[c]([c])c([c][c])-c1c([C])c(c2[c][c][c]c(c2o1)C([N])=O)=O;273.1015:[c]1[c][c]c([c]c1[c][c][C])C([N]c2[c][c]c3c([c][c]n3)[c]2)=O;285.0648:[c]1[c][c][c]c([c]1)-[c]c([C])c(c2[c][c][c]c([c]2)C([N][c][c])=O)=O;311.0785:[c]1[c][c]c([c]c1c(c([C])[c]-[c])=O)C([N]c2[c][c]c3c([c][c]n3)[c]2)=O;312.0839:[c]1[c][c]c([c]c1c(c([C])[c]-[c])=O)C([N]c2[c][c]c3c([c][c]n3)[c]2)=O;329.0886:[c]1[c][c]c(c2c1c(c([C])c(-[c])o2)=O)C([N]c3[c][c]c4c([c][c]n4)[c]3)=O;349.1308:[c]1[c][c][c]c([c]1)-c([c][C])oc2[c][c][c][c]c2[C][N]c3[c][c]c4c([c][c]n4)[c]3;350.133:[c]1[c][c][c]c([c]1)-c([c][C])oc2[c][c][c][c]c2[C][N]c3[c][c]c4c([c][c]n4)[c]3;367.1422:[c]1[c][c][c]c([c]1)-c([c][C])oc2[c][c][c][c]c2C([N]c3[c][c]c4c([c][c]n4)[c]3)=O;368.146:[c]1[c][c][c]c([c]1)-c([c][C])oc2[c][c][c][c]c2C([N]c3[c][c]c4c([c][c]n4)[c]3)=O;369.1459:[c]([c])[c]c([c][c])-c1c([C])c(c2[c][c][c]c(c2o1)C([N]c([c][c])[c][c][c][c])=O)=O 394.131742436 CNP0392869 C25H18N2O3 169.0161:[C11H5O2]+;185.0106:[C11H6O3-H]+;187.0277:[C11H6O3]+H+;193.054:[C14H10O-H]+;195.0685:[C14H10O]+H+;197.0514:[C13H9O2]+;199.026:[C11H7NO3-2H]+;199.0628:[C13H9O2+H]+H+;205.0685:[C15H11O-2H]+;211.0284:[C13H7O3]+;219.0707:[C16H11O]+;225.0794:[C15H11O2+H]+H+;229.0739:[C13H8NO3+2H]+H+;237.0787:[C16H11O2+H]+H+;239.0388:[C13H7N2O3]+;243.0909:[C14H10NO3+2H]+H+;246.0374:[C16H8O3-2H]+;247.066:[C17H11O2]+;249.0791:[C15H10N2O2-H]+;255.0882:[C15H10NO3+2H]+H+;265.0738:[C17H11O3+H]+H+;267.09:[C16H11NO3+H]+H+;273.1015:[C18H13N2O]+;285.0648:[C19H13NO2-2H]+;311.0785:[C20H13N2O2-2H]+;312.0839:[C20H13N2O2-H]+;329.0886:[C20H13N2O3]+;349.1308:[C24H18N2O-H]+;350.133:[C24H18N2O]+;367.1422:[C24H18N2O2]+H+;368.146:[C24H18N2O2+H]+H+;369.1459:[C24H17NO3+H]+H+ UHFFFAOYSA VLKBJSDBZSFAKK 491.293407420744 169.0161_19.1;185.0106_19.5;187.0277_18.2;193.054_19.5;195.0685_23.0;197.0514_17.4;199.026_17.8;199.0628_22.2;205.0685_20.4;211.0284_95.6;219.0707_32.6;225.0794_26.1;229.0739_17.8;237.0787_22.2;239.0388_21.3;243.0909_23.9;246.0374_18.7;247.066_18.7;249.0791_65.2;255.0882_31.7;265.0738_34.7;267.09_108.6;273.1015_38.7;285.0648_20.4;311.0785_91.2;312.0839_20.0;329.0886_24.3;349.1308_247.6;350.133_52.1;367.1422_999.0;368.146_147.7;369.1459_28.2 32 64 791 791_CNP0392869 0.7108478028928636 0.708624841565947 InChI=1S/C20H18N4O5/c25-17(21-11-5-7-16-15(9-11)22-18(26)10-29-16)8-6-14-20(28)23-13-4-2-1-3-12(13)19(27)24-14/h1-5,7,9,14H,6,8,10H2,(H,21,25)(H,22,26)(H,23,28)(H,24,27) 1256.0;448.0;1529.0;908.0;348.0;2077.0;348.0;665.0;713.0;865.0;2242.0;1784.0;2034.0;1834.0;1684.0;1684.0;2089.0;1584.0;2142.0;1324.0;1324.0;1321.0;1224.0;2089.0;2397.0;1224.0;1889.0;1877.0;1932.0;1521.0;1681.0;1061.0;1936.0;2036.0 2 175.0072:[c]1[c]c([c]c(c1[O])N=[C][O])N=[C][O];193.054:[c]1[c]c([c]c2c1O[C]C(=N2)[O])N=[C][O];195.0685:[C]([C][C]1C(=N[c][c]C(=N1)[O])[O])C(=[N])[O];199.0628:[c]1[c]c([c]c2c1O[C]C(=N2)[O])N=[C][C][C];205.0685:[c]1[c]c([c]c2c1O[C]C(=N2)[O])N=C([C])[O];211.1001:[C]([C][C](C(=[N])[O])N=[C][O])C(=Nc([c])[c])[O];219.0707:[c]1[c]c([c]c2c1O[C]C(=N2)[O])N=C([C][C])[O];229.0739:[c]1[c][c]c2c([c]1)N=C([C]([C][C][C]=[N])N=C2[O])[O];231.0702:[c]1[c][c]c2c([c]1)N=C([C]([C][C][C][O])N=C2[O])[O];231.091:[c]1[c][c]c2c([c]1)N=C([C]([C][C][C]=[N])N=C2[O])[O];237.0787:[C]([C][C][C][O])C(=N[c][c]c1[c]O[C]C(=N1)[O])[O];243.0909:[c]1[c][c]c2c([c]1)N=C([C]([C][C][C]=N[c])N=C2[O])[O];247.066:[C]([C][C]C(=[N])[O])C(=N[c][c]c1[c]O[C]C(=N1)[O])[O];249.0791:[C]([C][C]C(=[N])[O])C(=N[c][c]c1[c]O[C]C(=N1)[O])[O];255.0882:[c]1[c][c]c2c([c]1)N=C([C]([C][C][C]=N[c][c])N=C2[O])[O];265.0738:[c]1[c][c]c2c([c]1)N=C([C]([C][C][C]=Nc([c])[c])N=C2[O])[O];267.0502:[c]1[c]c([c][c][c]1)N=C([C][C][C]2C(=N[c][c]C(=N2)[O])[O])[O];267.09:[c]1[c][c]c2c([c]1)N=C([C]([C][C][C]=Nc([c])[c])N=C2[O])[O];271.118:[c]1[c][c]c([c][c]1)C(=N[C]([C][C]C(=Nc([c])[c])[O])[C][O])[O];273.1015:[c]1[c][c]c2c([c]1)N=C([C]([C][C]C(=N[c][c])[O])N=C2[O])[O];283.0831:[c]1[c][c]c2c([c]1)N=C([C]([C][C]C(=Nc([c])[c])[O])N=C2[O])[O];285.0648:[c]1[c]c([c]c2c1O[C]C(=N2)[O])N=[C][C][C][C]([C][O])N=[C][O];285.1019:[c]1[c][c]c2c([c]1)N=C([C]([C][C]C(=Nc([c])[c])[O])N=C2[O])[O];293.0694:[c]([c])c1[c]C(=N[C]([C][C]C(=Nc2[c][c][c][c][c]2)[O])C(=N1)[O])[O];294.0711:[c]1[c]c([c]c([c]1)[N])N=C([C][C][C]2C(=N[c]c([c])C(=N2)[O])[O])[O];297.1003:[c]1[c][c]c2c([c]1)N=C([C]([C][C]C(=Nc([c][c])[c])[O])N=C2[O])[O];311.0785:[c]([c])c1[c]C(=N[C]([C][C]C(=Nc2[c][c]c([c][c]2)[O])[O])C(=N1)[O])[O];312.0839:[c]1[c]c([c][c]c1O[C])N=C([C][C][C]2C(=N[c]c([c])C(=N2)[O])[O])[O];329.0886:[c]1[c]c([c]c(c1[O])N=[C][O])N=C([C][C][C]2C(=N[c][c]C(=N2)[O])[O])[O];349.1308:[c]1[c][c]c2c([c]1)N=C([C]([C][C][C]=Nc3[c][c]c(c([c]3)[N])O[C])N=C2[O])[O];350.133:[c]1[c][c][c]c([c]1)N=C([C]([C][C]C(=Nc2[c][c][c]c([c]2)N=C([C])[O])[O])[N])[O];367.1422:[c]1[c][c]c2c([c]1)N=C([C]([C][C]C(=Nc3[c][c]c(c([c]3)[N])O[C])[O])N=C2[O])[O];368.146:[c]1[c][c]c([c][c]1)C(=N[C]([C][C]C(=Nc2[c][c]c([c][c]2)O[C][C][O])[O])[C][O])[O];369.1459:[c]1[c][c]c([c][c]1)C(=N[C]([C][C]C(=Nc2[c][c]c([c][c]2)O[C][C][O])[O])[C][O])[O] 394.127719676 CNP0404536 C20H18N4O5 175.0072:[C8H5N2O3-2H]+;193.054:[C9H7N2O3+H]+H+;195.0685:[C8H8N3O3]+H+;199.0628:[C11H9N2O2-2H]+;205.0685:[C10H9N2O3]+;211.1001:[C9H10N3O3+2H]+H+;219.0707:[C11H11N2O3]+;229.0739:[C12H10N3O2]+H+;231.0702:[C12H12N2O3-H]+;231.091:[C12H10N3O2+2H]+H+;237.0787:[C11H11N2O4+H]+H+;243.0909:[C13H10N3O2+2H]+H+;247.066:[C11H11N3O4-2H]+;249.0791:[C11H11N3O4]+;255.0882:[C14H11N3O2+H]+H+;265.0738:[C15H12N3O2-H]+;267.0502:[C14H11N3O3-2H]+;267.09:[C15H12N3O2]+H+;271.118:[C15H14N2O3]+H+;273.1015:[C14H13N3O3+H]+H+;283.0831:[C15H14N3O3-H]+;285.0648:[C14H11N3O4]+;285.1019:[C15H14N3O3]+H+;293.0694:[C16H13N3O3-2H]+;294.0711:[C15H12N4O3-2H]+;297.1003:[C16H15N3O3]+;311.0785:[C16H13N3O4]+;312.0839:[C16H14N3O4]+;329.0886:[C15H12N4O5]+H+;349.1308:[C19H14N4O3+2H]+H+;350.133:[C19H17N4O3]+H+;367.1422:[C19H17N4O4+H]+H+;368.146:[C20H18N2O5+H]+H+;369.1459:[C20H18N2O5+2H]+H+ UHFFFAOYSA PYJHHQJSOJSMKP 489.0559755887188 175.0072_60.8;193.054_19.5;195.0685_23.0;199.0628_22.2;205.0685_20.4;211.1001_18.7;219.0707_32.6;229.0739_17.8;231.0702_60.8;231.091_22.2;237.0787_22.2;243.0909_23.9;247.066_18.7;249.0791_65.2;255.0882_31.7;265.0738_34.7;267.0502_23.5;267.09_108.6;271.118_19.5;273.1015_38.7;283.0831_32.6;285.0648_20.4;285.1019_35.6;293.0694_91.2;294.0711_26.1;297.1003_19.5;311.0785_91.2;312.0839_20.0;329.0886_24.3;349.1308_247.6;350.133_52.1;367.1422_999.0;368.146_147.7;369.1459_28.2 34 64 791 791_CNP0404536 0.7208215239266699 0.708624841565947 InChI=1S/C20H18N4O5/c25-17(21-11-5-6-14-16(9-11)29-10-18(26)22-14)8-7-15-20(28)23-13-4-2-1-3-12(13)19(27)24-15/h1-6,9,15H,7-8,10H2,(H,21,25)(H,22,26)(H,23,28)(H,24,27) 1256.0;448.0;1529.0;908.0;348.0;2077.0;348.0;665.0;713.0;865.0;2242.0;1784.0;2034.0;1834.0;1684.0;1684.0;2089.0;1584.0;2142.0;1324.0;1324.0;1321.0;1224.0;2089.0;2397.0;1224.0;1889.0;1877.0;1932.0;1521.0;1681.0;1061.0;1936.0;2036.0 2 175.0072:[c]1[c]c([c]c(c1N=[C][O])[O])N=[C][O];193.054:[c]1[c]c([c]c2c1N=C([C]O2)[O])N=[C][O];195.0685:[C]([C][C]1C(=N[c][c]C(=N1)[O])[O])C(=[N])[O];199.0628:[c]1[c]c([c]c2c1N=C([C]O2)[O])N=[C][C][C];205.0685:[c]1[c]c([c]c2c1N=C([C]O2)[O])N=C([C])[O];211.1001:[C]([C][C](C(=[N])[O])N=[C][O])C(=Nc([c])[c])[O];219.0707:[c]1[c]c([c]c2c1N=C([C]O2)[O])N=C([C][C])[O];229.0739:[c]1[c][c]c2c([c]1)N=C([C]([C][C][C]=[N])N=C2[O])[O];231.0702:[c]1[c][c]c2c([c]1)N=C([C]([C][C][C][O])N=C2[O])[O];231.091:[c]1[c][c]c2c([c]1)N=C([C]([C][C][C]=[N])N=C2[O])[O];237.0787:[C]([C][C][C][O])C(=N[c][c]c1[c]N=C([C]O1)[O])[O];243.0909:[c]1[c][c]c2c([c]1)N=C([C]([C][C][C]=N[c])N=C2[O])[O];247.066:[C]([C][C]C(=[N])[O])C(=N[c][c]c1[c]N=C([C]O1)[O])[O];249.0791:[C]([C][C]C(=[N])[O])C(=N[c][c]c1[c]N=C([C]O1)[O])[O];255.0882:[c]1[c][c]c2c([c]1)N=C([C]([C][C][C]=N[c][c])N=C2[O])[O];265.0738:[c]1[c][c]c2c([c]1)N=C([C]([C][C][C]=Nc([c])[c])N=C2[O])[O];267.0502:[c]1[c]c([c][c][c]1)N=C([C][C][C]2C(=N[c][c]C(=N2)[O])[O])[O];267.09:[c]1[c][c]c2c([c]1)N=C([C]([C][C][C]=Nc([c])[c])N=C2[O])[O];271.118:[c]1[c][c]c([c][c]1)C(=N[C]([C][C]C(=Nc([c])[c])[O])[C][O])[O];273.1015:[c]1[c][c]c2c([c]1)N=C([C]([C][C]C(=N[c][c])[O])N=C2[O])[O];283.0831:[c]1[c][c]c2c([c]1)N=C([C]([C][C]C(=Nc([c])[c])[O])N=C2[O])[O];285.0648:[c]1[c]c([c]c2c1N=C([C]O2)[O])N=[C][C][C][C]([C][O])N=[C][O];285.1019:[c]1[c][c]c2c([c]1)N=C([C]([C][C]C(=Nc([c])[c])[O])N=C2[O])[O];293.0694:[c]([c])c1[c]C(=N[C]([C][C]C(=Nc2[c][c][c][c][c]2)[O])C(=N1)[O])[O];294.0711:[c]1[c]c([c][c]c1[N])N=C([C][C][C]2C(=N[c]c([c])C(=N2)[O])[O])[O];297.1003:[c]1[c][c]c2c([c]1)N=C([C]([C][C]C(=Nc([c][c])[c])[O])N=C2[O])[O];311.0785:[c]([c])c1[c]C(=N[C]([C][C]C(=Nc2[c][c][c]c([c]2)[O])[O])C(=N1)[O])[O];312.0839:[c]1[c]c([c]c([c]1)O[C])N=C([C][C][C]2C(=N[c]c([c])C(=N2)[O])[O])[O];329.0886:[c]1[c]c([c]c(c1N=[C][O])[O])N=C([C][C][C]2C(=N[c][c]C(=N2)[O])[O])[O];349.1308:[c]1[c][c]c2c([c]1)N=C([C]([C][C][C]=Nc3[c][c]c(c([c]3)O[C])[N])N=C2[O])[O];350.133:[c]1[c][c][c]c([c]1)N=C([C]([C][C]C(=Nc2[c][c]c([c][c]2)N=C([C])[O])[O])[N])[O];367.1422:[c]1[c][c]c2c([c]1)N=C([C]([C][C]C(=Nc3[c][c]c(c([c]3)O[C])[N])[O])N=C2[O])[O];368.146:[c]1[c][c]c([c][c]1)C(=N[C]([C][C]C(=Nc2[c][c][c]c([c]2)O[C][C][O])[O])[C][O])[O];369.1459:[c]1[c][c]c([c][c]1)C(=N[C]([C][C]C(=Nc2[c][c][c]c([c]2)O[C][C][O])[O])[C][O])[O] 394.127719676 CNP0405585 C20H18N4O5 175.0072:[C8H5N2O3-2H]+;193.054:[C9H7N2O3+H]+H+;195.0685:[C8H8N3O3]+H+;199.0628:[C11H9N2O2-2H]+;205.0685:[C10H9N2O3]+;211.1001:[C9H10N3O3+2H]+H+;219.0707:[C11H11N2O3]+;229.0739:[C12H10N3O2]+H+;231.0702:[C12H12N2O3-H]+;231.091:[C12H10N3O2+2H]+H+;237.0787:[C11H11N2O4+H]+H+;243.0909:[C13H10N3O2+2H]+H+;247.066:[C11H11N3O4-2H]+;249.0791:[C11H11N3O4]+;255.0882:[C14H11N3O2+H]+H+;265.0738:[C15H12N3O2-H]+;267.0502:[C14H11N3O3-2H]+;267.09:[C15H12N3O2]+H+;271.118:[C15H14N2O3]+H+;273.1015:[C14H13N3O3+H]+H+;283.0831:[C15H14N3O3-H]+;285.0648:[C14H11N3O4]+;285.1019:[C15H14N3O3]+H+;293.0694:[C16H13N3O3-2H]+;294.0711:[C15H12N4O3-2H]+;297.1003:[C16H15N3O3]+;311.0785:[C16H13N3O4]+;312.0839:[C16H14N3O4]+;329.0886:[C15H12N4O5]+H+;349.1308:[C19H14N4O3+2H]+H+;350.133:[C19H17N4O3]+H+;367.1422:[C19H17N4O4+H]+H+;368.146:[C20H18N2O5+H]+H+;369.1459:[C20H18N2O5+2H]+H+ UHFFFAOYSA HMQDCMJMSPGHSJ 489.0559755887188 175.0072_60.8;193.054_19.5;195.0685_23.0;199.0628_22.2;205.0685_20.4;211.1001_18.7;219.0707_32.6;229.0739_17.8;231.0702_60.8;231.091_22.2;237.0787_22.2;243.0909_23.9;247.066_18.7;249.0791_65.2;255.0882_31.7;265.0738_34.7;267.0502_23.5;267.09_108.6;271.118_19.5;273.1015_38.7;283.0831_32.6;285.0648_20.4;285.1019_35.6;293.0694_91.2;294.0711_26.1;297.1003_19.5;311.0785_91.2;312.0839_20.0;329.0886_24.3;349.1308_247.6;350.133_52.1;367.1422_999.0;368.146_147.7;369.1459_28.2 34 64 791 791_CNP0405585 0.7211548483413535 0.6695352812109583 InChI=1S/C17H22N4O5S/c1-3-6-27(22,23)20-12-8-13(21(2)9-12)17-18-16(19-26-17)11-4-5-14-15(7-11)25-10-24-14/h4-5,7,12-13,20H,3,6,8-10H2,1-2H3 1068.0;1692.0;1573.0;1573.0;1373.0;1568.0;1158.0;1125.0;958.0;653.0;1356.0;1268.0;1025.0;1070.0;1725.0;1596.0;1946.0;1068.0;305.0;1529.0;1224.0;1772.0;1672.0;1324.0;720.0;820.0;2078.0;1375.0;1946.0;2116.0 2 175.0072:[c]1[c]c([c]c(c1[O])[O])-c2n[c]on2;193.054:[C]1([C][C]([c]o)N([C])[C]1)[N][S](=O)=O;197.0514:[c]1[c]c([c][c][c]1)-c2nc([C]([C])[N][C])on2;199.026:[c]1[c]c([c][c]c1[O])-c2nc([C][N][C])on2;199.0628:[c]1[c]c([c][c][c]1)-c2nc([C]([C])[N][C])on2;205.0685:[C]1([C][C]([c]o)N([C])[C]1)[N]S([C])(=O)=O;219.0707:[c]1[c]c([c]c2c1O[C]O2)-c3nc([C][N])on3;225.0794:[c]1[c]c([c][c][c]1)-c2nc([C]3[C][C][C]N3[C])on2;229.0739:[c]1[c]c([c]c2c1O[C]O2)-c3nc([C][C][C])on3;231.0702:[c]1[c]c([c]c2c1O[C]O2)-c3nc([C][N][C])on3;231.091:[C]([C])[C]S([N][C]1[C][C]([c][n])N([C])[C]1)(=O)=O;239.0953:[c]1[c]c([c][c][c]1)-c2nc([C]3[C][C]([C]N3[C])[N])on2;243.0909:[c]1[c]c([c][c]c1[O])-c2nc([C]3[C][C][C]N3[C])on2;255.0882:[C]([C])[C]S([N][C]1[C][C](c2n[c]no2)N([C])[C]1)=O;261.129:[c]1[c]c([c]c2c1O[C]O2)-[c]nc([C]3[C][C][C]N3[C])o;267.0502:c([c])([c])-c1nc([C]2[C][C]([C]N2[C])[N][S](=O)=O)on1;267.09:[C]([C])[C]S([N][C]1[C][C](c2nc(-[c])no2)N([C])[C]1)=O;271.118:[c]1[c]c([c]c([c]1)O[C])-c2nc([C]3[C][C]([C]N3[C])[N])on2;273.1015:[c]1[c]c([c]c2c1O[C]O2)-c3nc([C]4[C][C][C]N4[C])on3;283.0831:[C]([C])[C]S([N][C]1[C][C](c2nc(-[c][c])no2)[N][C]1)(=O)=O;285.1019:[C]([C])[C]S([N][C]1[C][C](c2nc(-[c])no2)N([C])[C]1)(=O)=O;293.0694:[c][c]c([c])-c1nc([C]2[C][C]([C]N2[C])[N]S([C])(=O)=O)on1;294.0711:[c][c]c([c])-c1nc([C]2[C][C]([C]N2[C])[N]S([C])(=O)=O)on1;297.1003:[C]([C])[C]S([N][C]1[C][C](c2nc(-[c][c])no2)N([C])[C]1)(=O)=O;349.1308:[C]([C])[C]S([N][C]1[C][C](c2nc(-c3[c][c][c][c][c]3)no2)N([C])[C]1)(=O)=O;350.133:[C]([C])[C]S([N][C]1[C][C](c2nc(-c3[c][c][c][c][c]3)no2)N([C])[C]1)(=O)=O;351.1678:[C]([C])[C]S([N][C]1[C][C]([c]n[c]-c2[c][c]c3c([c]2)O[C]O3)N([C])[C]1)=O;367.1422:[C]([C])[C]S([N][C][C][C](c1nc(-c2[c][c]c3c([c]2)O[C]O3)no1)[N][C])=O;368.146:[C]([C])[C]S([N][C]1[C][C](c2nc(-[c][c]c3c([c])O[C]O3)no2)N([C])[C]1)=O;369.1459:[C]([C])[C]S([N][C][C]N([C])[C]c(n[c]-c1[c][c]c2c([c]1)O[C]O2)o)(=O)=O 394.131090804 CNP0012668 C17H22N4O5S 175.0072:[C8H3N2O3]+;193.054:[C6H10N2O3S+2H]+H+;197.0514:[C11H9N3O-2H]+;199.026:[C10H7N3O2-2H]+;199.0628:[C11H9N3O]+;205.0685:[C7H12N2O3S]+H+;219.0707:[C10H6N3O3+2H]+H+;225.0794:[C13H12N3O-H]+;229.0739:[C12H9N2O3]+;231.0702:[C11H9N3O3]+;231.091:[C9H17N3O2S]+;239.0953:[C13H13N4O-2H]+;243.0909:[C13H12N3O2]+H+;255.0882:[C10H17N4O2S-2H]+;261.129:[C14H14N2O3+2H]+H+;267.0502:[C10H12N4O3S-H]+;267.09:[C11H17N4O2S-2H]+;271.118:[C14H15N4O2]+;273.1015:[C14H14N3O3]+H+;283.0831:[C11H15N4O3S]+;285.1019:[C11H17N4O3S]+;293.0694:[C12H15N4O3S-2H]+;294.0711:[C12H15N4O3S-H]+;297.1003:[C12H18N4O3S-H]+;349.1308:[C16H20N4O3S]+H+;350.133:[C16H20N4O3S+H]+H+;351.1678:[C17H22N3O3S+2H]+H+;367.1422:[C16H20N4O4S+2H]+H+;368.146:[C16H21N4O4S+2H]+H+;369.1459:[C16H20N3O5S+2H]+H+ UHFFFAOYSA BTOVJQPBGHKHMA 462.07839598185984 175.0072_60.8;193.054_19.5;197.0514_17.4;199.026_17.8;199.0628_22.2;205.0685_20.4;219.0707_32.6;225.0794_26.1;229.0739_17.8;231.0702_60.8;231.091_22.2;239.0953_27.4;243.0909_23.9;255.0882_31.7;261.129_42.1;267.0502_23.5;267.09_108.6;271.118_19.5;273.1015_38.7;283.0831_32.6;285.1019_35.6;293.0694_91.2;294.0711_26.1;297.1003_19.5;349.1308_247.6;350.133_52.1;351.1678_21.3;367.1422_999.0;368.146_147.7;369.1459_28.2 30 64 791 791_CNP0012668 0.6909588202868624 0.65657325006187 InChI=1S/C22H20NO6/c1-12-19-13(4-5-16-21(19)29-11-26-16)6-7-23(2)20(12)14-8-17-18(28-10-27-17)9-15(14)22(24)25-3/h4-5,8-9H,1,6-7,10-11H2,2-3H3/q+1 1881.0;1421.0;1321.0;1321.0;1113.0;1061.0;2144.0;2242.0;1881.0;753.0;1256.0;1944.0;1061.0;1529.0;1056.0;2549.0;1256.0;1772.0;1324.0;1056.0;1616.0;1684.0;1584.0;2144.0;796.0;1529.0;1989.0;1629.0;1309.0;1629.0;1324.0;2032.0;720.0;820.0;1532.0;2032.0 2 169.0161:[C](=[C])[C]c1[c][c][c][c]c1C(=O)O[C];175.0072:c1([c]c2c([c]c1C(=O)[O])O[C]O2)[C];176.0089:c1([c]c2c([c]c1C(=O)[O])O[C]O2)[C];185.0106:[C](=[C])[C]c1[c]c2c([c]c1[C]=O)O[C]O2;187.0277:c1([c]c2c([c]c1[C]=O)O[C]O2)[C]=[N+][C];193.054:c1([c]c2c([c]c1C(=O)O[C])O[C]O2)[C];195.0685:[c]1[c]c2[C][C][N+]([C])=C(C(=[C])c2[c]c1[O])[c];197.0514:[c]1[c]c([C][C])c(C(=[C])[C][c])c2c1O[C]O2;199.026:[C](=[C])[C]c1[c][c]c([c]c1C(=O)O[C])O[C];199.0628:[c]1[c]c2[C][C][N+]=[C]C(=[C])c2c3c1O[C]O3;205.0685:c1([c]c2c([c]c1[C]=O)O[C]O2)[C]=[N+]([C])[C];211.1001:[c]1[c]c2[C][C][N+]([C])=C(C(=[C])c2c([c]1)O[C])[c];219.0707:[C](=[C])[C]c1[c]c2c([c]c1C(=O)O[C])O[C]O2;225.0794:[c]1[c]c2[C][C][N+]=C(C(=[C])c2c3c1O[C]O3)[c][c];229.0739:[C](=[C])C(c1[c]c2c([c]c1[C]=O)O[C]O2)=[N+]([C])[C];231.0702:C(=[C])([c])[C][c]c([c]c1c([c])O[C]O1)C(=O)O[C];231.091:[C](=[C])C(c1[c]c2c([c]c1[C]=O)O[C]O2)=[N+]([C])[C];237.0787:[C]1[C][c][c]C(=[C])C(c2[c]c3c([c][c]2)O[C]O3)=[N+]1[C];239.0953:[c]1[c]c2[C][C][N+]([C])=C(C(=[C])c2c3c1O[C]O3)[c][c];243.0909:[C]([C])[N+]([C])=C([C]=[C])c1[c]c2c([c]c1[C]=O)O[C]O2;261.129:[C]([C])[N+]([C])=C([C]=[C])c1[c][c]c([c]c1C(=O)O[C])O[C];265.0738:[C]1[C][c][c]C(=[C])C(c2[c]c3c([c]c2[C]=O)O[C]O3)=[N+]1[C];267.09:[C]1[C][c][c]C(=[C])C(c2[c]c3c([c]c2[C]=O)O[C]O3)=[N+]1[C];271.118:[C]1[C][c][c]C(=[C])C(c2[c]c([c][c]c2C(=O)O[C])[O])=[N+]1[C];273.1015:[C]([C])[N+]([C])=C([C]=[C])c1[c]c2c([c]c1C(=O)O[C])O[C]O2;283.0831:[C]1[C][c][c]C(=[C])C(c2[c]c3c([c]c2C(=O)O[C])O[C]O3)=[N+]1;285.0648:C(=[C])([c][c][O])C(c1[c]c2c([c]c1C(=O)O[C])O[C]O2)=[N+][C];285.1019:[C]1[C][c][c]C(=[C])C(c2[c]c3c([c]c2C(=O)O[C])O[C]O3)=[N+]1;293.0694:[c]1[c]c([C])c(C(=[C])[C]c2[c]c3c([c][c]2)O[C]O3)c4c1O[C]O4;294.0711:[c]1[c]c2[C][C][N+]=C(C(=[C])c2c3c1O[C]O3)[c][c]c4[c]O[C]O4;297.1003:[C]1[C][c][c]C(=[C])C(c2[c]c3c([c]c2C(=O)O[C])O[C]O3)=[N+]1[C];329.0886:C(=[C])([c][c]O[C][O])C(c1[c]c2c([c]c1C(=O)O[C])O[C]O2)=[N+]([C])[C];349.1308:[c]1[c]c2[C][C][N+]([C])=C(C(=[C])c2[c][c]1)c3[c]c4c([c]c3C(=O)O[C])O[C]O4;350.133:[c]1[c]c2[C][C][N+]([C])=C(C(=[C])c2[c][c]1)c3[c]c4c([c]c3C(=O)O[C])O[C]O4;367.1422:[c]1[c]c2[C][C][N+]([C])=C([C]c2c([c]1)O[C])c3[c]c4c([c]c3C(=O)O[C])O[C]O4;368.146:[c][c]c([C])c(C(=[C])C(c1[c]c2c([c]c1C(=O)O[C])O[C]O2)=[N+]([C])[C])[c]O[C] 394.12851378009 CNP0110775 C22H20NO6+ 169.0161:[C11H7O2-2H]+;175.0072:[C9H4O4-H]+;176.0089:[C9H4O4]+;185.0106:[C11H4O3]+H+;187.0277:[C10H6NO3-H]+;193.054:[C10H7O4+H]+H+;195.0685:[C13H11NO-2H]+;197.0514:[C13H10O2-H]+;199.026:[C12H9O3-2H]+;199.0628:[C12H10NO2-H]+;205.0685:[C11H8NO3+2H]+H+;211.1001:[C14H13NO]+;219.0707:[C12H9O4+H]+H+;225.0794:[C14H11NO2]+;229.0739:[C13H10NO3]+H+;231.0702:[C13H9O4+H]+H+;231.091:[C13H10NO3+2H]+H+;237.0787:[C15H13NO2-2H]+;239.0953:[C15H14NO2-H]+;243.0909:[C14H12NO3]+H+;261.129:[C15H16NO3+2H]+H+;265.0738:[C16H12NO3-H]+;267.09:[C16H12NO3]+H+;271.118:[C16H14NO3+2H]+H+;273.1015:[C15H16NO4-H]+;283.0831:[C16H13NO4]+;285.0648:[C15H12NO5-H]+;285.1019:[C16H13NO4+H]+H+;293.0694:[C18H12O4]+H+;294.0711:[C17H13NO4-H]+;297.1003:[C17H16NO4-H]+;329.0886:[C17H16NO6-H]+;349.1308:[C21H18NO4]+H+;350.133:[C21H18NO4+H]+H+;367.1422:[C21H18NO5+2H]+H+;368.146:[C21H20NO5+H]+H+ UHFFFAOYSA XIWJSLJOQFQKRN 453.132676868739 169.0161_19.1;175.0072_60.8;176.0089_17.4;185.0106_19.5;187.0277_18.2;193.054_19.5;195.0685_23.0;197.0514_17.4;199.026_17.8;199.0628_22.2;205.0685_20.4;211.1001_18.7;219.0707_32.6;225.0794_26.1;229.0739_17.8;231.0702_60.8;231.091_22.2;237.0787_22.2;239.0953_27.4;243.0909_23.9;261.129_42.1;265.0738_34.7;267.09_108.6;271.118_19.5;273.1015_38.7;283.0831_32.6;285.0648_20.4;285.1019_35.6;293.0694_91.2;294.0711_26.1;297.1003_19.5;329.0886_24.3;349.1308_247.6;350.133_52.1;367.1422_999.0;368.146_147.7 36 64 791 791_CNP0110775 0.6885033985699309 0.5980417863759176 InChI=1S/C19H22O9/c1-24-12-6-9-13(21)10(7-28-16(9)15(23)18(12)26-3)8-5-11(20)17(25-2)19(27-4)14(8)22/h5-6,10,13,20-23H,7H2,1-4H3 1268.0;708.0;808.0;808.0;708.0;1168.0;1584.0;348.0;1168.0;1684.0;2032.0;1224.0;1324.0;708.0;1584.0;1324.0;2184.0;1324.0;1224.0;1784.0;2284.0;1584.0;1324.0;1324.0;1180.0;1280.0;1324.0;2144.0 2 176.0089:c1([c]c([c]c(c1[O])O[C])[O])[C][C][O];193.054:c12[c][c]c(c(c1O[C][C][C]2[O])[O])O[C];195.0685:c1([c]c(c(c(c1[O])O[C])O[C])[O])[C][C];197.0514:c1([c]c(c(c(c1[O])[O])O[C])O[C])[C][O];199.0628:c1([c]c(c(c(c1[O])[O])O[C])O[C])[C][O];211.1001:c1([c]c(c(c([c]1)[O])O[C])O[C])[C]([C][C])[O];219.0707:c12[c]c(c(c(c1O[C][C]([c])[C]2)[O])O[C])O[C];225.0794:c12[c]c(c(c(c1O[C][C][C]2[O])[O])O[C])O[C];229.0739:c1([c]c(c(c(c1[O])O[C])[O])[O])[C]([C][O])[C][O];231.0702:[c]([c])[C]1[C]Oc2c([c]c(c(c2[O])O[C])O[C])[C]1;231.091:[C]([C][O])([c]c(c(c([c][O])O[C])O[C])[O])[C][O];237.0787:c12[c]c(c(c(c1O[C][C]([c])[C]2[O])[O])O[C])O[C];239.0953:c12[c]c(c(c(c1O[C][C]([c])[C]2[O])[O])O[C])O[C];243.0909:c1([c]c(c(c(c1[O])O[C])O[C])[O])[C]([C][O])[C][O];247.066:c([c])([C]1[C]Oc2c([c][c]c(c2[O])O[C])[C]1[O])[c][O];249.0791:[c]([c])[C]1[C]Oc2c([c]c(c(c2[O])O[C])O[C])[C]1[O];255.0882:[C]([C]O[c])([c]c(c(c(c([c])[O])O[C])O[C])[O])[C][O];265.0738:c12[c]c(c(c(c1O[C][C]([c][c][O])[C]2[O])[O])O[C])O[C];267.09:c12[c]c(c(c(c1O[C][C]([c][c][O])[C]2[O])[O])O[C])O[C];283.0831:c1([c]c(c(c(c1[O])O[C])[O])[O])[C]2[C]Oc([c][C]2[O])[c][O];285.1019:[C]([C]O[c][c][O])([c]c(c(c(c([c])[O])O[C])O[C])[O])[C][O];293.0694:c1([c]c(c(c(c1[O])O[C])[O])[O])[C]2[C]Oc(c([c])[C]2[O])[c][O];294.0711:c1([c]c(c(c(c1[O])O[C])O[C])[O])[C]2[C]Oc([c][C]2[O])[c][O];297.1003:c1([c]c(c(c(c1[O])O[C])O[C])[O])[C]2[C]Oc([c][C]2[O])[c][O];349.1308:c1([c]c(c(c(c1[O])O[C])O[C])[O])[C]([C])[C](c2[c][c]c(c([c]2)[O])O[C])[O];350.133:c1([c]c(c(c(c1[O])O[C])O[C])[O])[C]([C])[C](c2[c][c]c(c([c]2)[O])O[C])[O];367.1422:c([c])([C]1[C]Oc2c([c]c(c(c2[O])O[C])O[C])[C]1[O])c(c([c]O[C])O[C])[O];368.146:c1([c]c(c(c([c]1)[O])O[C])O[C])[C]([C]([C])[c]c(c(c([c][O])O[C])O[C])[O])[O] 394.12638228399993 CNP0364541 C19H22O9 176.0089:[C9H6O4-2H]+;193.054:[C10H9O4]+;195.0685:[C10H12O4-H]+;197.0514:[C9H10O5-H]+;199.0628:[C9H10O5]+H+;211.1001:[C11H13O4+H]+H+;219.0707:[C12H11O4]+;225.0794:[C11H13O5]+;229.0739:[C10H11O6+H]+H+;231.0702:[C13H12O4-H]+;231.091:[C10H13O6+H]+H+;237.0787:[C12H13O5]+;239.0953:[C12H13O5+H]+H+;243.0909:[C11H14O6]+H+;247.066:[C13H11O5]+;249.0791:[C13H14O5-H]+;255.0882:[C12H14O6]+H+;265.0738:[C13H14O6-H]+;267.09:[C13H14O6]+H+;283.0831:[C13H12O7+2H]+H+;285.1019:[C13H15O7+H]+H+;293.0694:[C14H13O7]+;294.0711:[C14H15O7-H]+;297.1003:[C14H15O7+H]+H+;349.1308:[C18H19O7+H]+H+;350.133:[C18H19O7+2H]+H+;367.1422:[C18H21O8+H]+H+;368.146:[C18H21O8+2H]+H+ UHFFFAOYSA CYYLBUZNXKPWKU 412.7373077022953 176.0089_17.4;193.054_19.5;195.0685_23.0;197.0514_17.4;199.0628_22.2;211.1001_18.7;219.0707_32.6;225.0794_26.1;229.0739_17.8;231.0702_60.8;231.091_22.2;237.0787_22.2;239.0953_27.4;243.0909_23.9;247.066_18.7;249.0791_65.2;255.0882_31.7;265.0738_34.7;267.09_108.6;283.0831_32.6;285.1019_35.6;293.0694_91.2;294.0711_26.1;297.1003_19.5;349.1308_247.6;350.133_52.1;367.1422_999.0;368.146_147.7 28 64 791 791_CNP0364541 0.6838746675450712 0.5861530403960138 InChI=1S/C20H19ClN6O/c1-22-20-26-19(23-11-13-6-8-16(28-2)9-7-13)25-18-17(12-24-27(18)20)14-4-3-5-15(21)10-14/h3-10,12H,11H2,1-2H3,(H2,22,23,25,26) 710.0;610.0;1834.0;1148.0;1629.0;1158.0;2549.0;743.0;643.0;1530.0;1629.0;610.0;710.0;1629.0;2034.0;753.0;853.0;1834.0;1529.0;2034.0;2034.0;1934.0;1934.0;1048.0;1324.0;1224.0;1324.0;1359.0;2143.0;2243.0;1121.0 2 175.0072:[c]1[c][c]c([c]c1-c2[c]nn[c]2)Cl;176.0089:[c]1[c][c]c([c]c1-c2[c]nn[c]2)Cl;193.0155:[c]([c][c]Cl)-c1[c]nn([c]1)c(=N[C])[n];195.0685:[c]1[c][c][c][c]c1-c2[c]nn([c]2)c(=N[C])[n];199.0628:c([c])([c])-c1[c]nn2c1nc(=[N])nc2=N[C];225.0794:[c]1[c]c([c][c]c1O[C])[C]N=cnc2[c][c]nn2;231.091:[c]([c][c][C]N=c1n[c]n(c(=N[C])n1)[n])[c]O[C];237.0787:[c]1[c][c][c][c]c1-c2[c]nn3c2nc(=[N])nc3=N[C];239.0953:[c]1[c][c][c][c]c1-c2[c]nn3c2nc(=[N])nc3=N[C];243.0909:[c]1[c]c([c][c]c1O[C])[C]N=c2n[c]n(c(=[N])n2)[n];246.0374:c([c])([c][c]Cl)-c1[c]nn2c1nc(=[N])nc2=N[C];247.066:[c]1[c][c]c([c]c1-c2[c]nn(c2[n])c(=N[C])[n])Cl;249.0791:[c]1[c][c]c([c]c1-c2[c]nn(c2[n])c(=N[C])[n])Cl;255.0882:[c]1[c]c([c][c]c1O[C])[C]N=c2n[c]n(c(=[N])n2)n[c];267.0502:[c]1[c][c]c([c]c1-c2[c]nnc2nc=N[C]c([c])[c])Cl;267.09:[c]1[c]c([c][c]c1O[C])[C]N=c2nc3[c][c]nn3c(=[N])n2;271.118:[c]1[c]c([c][c]c1O[C])[C]N=c2nc3[c][c]nn3c(=[N])n2;283.0831:[c]1[c][c]c([c]c1-c2[c]nnc2nc=N[C]c([c])[c][c])Cl;285.0648:[c]1[c][c]c([c]c1-c2[c]nn3c2nc(=N[C][c])nc3=[N])Cl;285.1019:[c]1[c][c]c([c]c1-c2[c]nnc2nc=N[C]c([c])[c][c])Cl;293.0694:[c]1[c][c]c([c]c1-c2[c]nnc2nc=N[C]c([c][c])[c][c])Cl;294.0711:[c]1[c][c]c([c]c1-c2[c]nnc2nc=N[C]c([c][c])[c][c])Cl;297.1003:[c]1[c][c]c([c]c1-c2[c]nnc2nc=N[C]c([c][c])[c][c])Cl;305.1408:[c]1[c][c][c][c]c1-c2[c]nnc2nc=N[C]c3[c][c]c([c][c]3)O[C];311.0785:[c]1[c][c]c([c]c1-c2[c]nn3c2nc(=N[C][c][c])nc3=N[C])Cl;312.0839:[c]1[c][c]c([c]c1-c2[c]nn3c2nc(=N[C][c][c])nc3=N[C])Cl;323.1546:[c]1[c]c([c][c]c1O[C])[C]N=c2nc3c([c]nn3c(=N[C])n2)-c([c])[c];333.164:[c]1[c][c][c][c]c1-[c]c2nc(=N[C]c3[c][c]c([c][c]3)O[C])nc(=N[C])n2;367.1422:[c]([c])c([c]c([c])-c([c])[c]nc(=N[C]c1[c][c]c([c][c]1)O[C])nc=N[C])Cl;368.146:[c]([c])c([c]c([c])-c([c])[c]nc(=N[C]c1[c][c]c([c][c]1)O[C])nc=N[C])Cl;369.1459:[c]1[c][c]c([c]c1-[c]c2nc(=N[C]c3[c][c]c([c][c]3)O[C])nc(=N[C])n2)Cl 394.130886908 CNP0298012 C20H19ClN6O 175.0072:[C9H5ClN2-H]+;176.0089:[C9H5ClN2]+;193.0155:[C8H6ClN4]+;195.0685:[C11H9N4-2H]+;199.0628:[C9H8N6-H]+;225.0794:[C12H11N4O-2H]+;231.091:[C10H12N6O-H]+;237.0787:[C12H10N6-H]+;239.0953:[C12H10N6]+H+;243.0909:[C11H11N6O]+;246.0374:[C10H8ClN6-H]+;247.066:[C11H10ClN5]+;249.0791:[C11H10ClN5+H]+H+;255.0882:[C12H12N6O-H]+;267.0502:[C14H10ClN4-2H]+;267.09:[C13H12N6O-H]+;271.118:[C13H12N6O+2H]+H+;283.0831:[C15H11ClN4]+H+;285.0648:[C13H9ClN6]+H+;285.1019:[C15H11ClN4+2H]+H+;293.0694:[C16H12ClN4-2H]+;294.0711:[C16H12ClN4-H]+;297.1003:[C16H12ClN4+H]+H+;305.1408:[C18H15N4O+H]+H+;311.0785:[C15H13ClN6-H]+;312.0839:[C15H13ClN6]+;323.1546:[C17H17N6O+H]+H+;333.164:[C19H18N5O]+H+;367.1422:[C20H19ClN4O]+H+;368.146:[C20H19ClN4O+H]+H+;369.1459:[C19H18ClN5O+H]+H+ UHFFFAOYSA GXNYGXVKVFFHDD 404.5323141391573 175.0072_60.8;176.0089_17.4;193.0155_56.5;195.0685_23.0;199.0628_22.2;225.0794_26.1;231.091_22.2;237.0787_22.2;239.0953_27.4;243.0909_23.9;246.0374_18.7;247.066_18.7;249.0791_65.2;255.0882_31.7;267.0502_23.5;267.09_108.6;271.118_19.5;283.0831_32.6;285.0648_20.4;285.1019_35.6;293.0694_91.2;294.0711_26.1;297.1003_19.5;305.1408_23.0;311.0785_91.2;312.0839_20.0;323.1546_52.1;333.164_28.7;367.1422_999.0;368.146_147.7;369.1459_28.2 31 64 791 791_CNP0298012 0.6507535974482713 0.5483752348820307 InChI=1S/C16H26O9S/c1-8(2)5-6-16-10(17)11(25-26(20,21)22)15(19)7-9(14(3,4)18)23-12(15)13(16)24-16/h5,9-13,17-19H,6-7H2,1-4H3,(H,20,21,22) 1144.0;960.0;1144.0;696.0;708.0;808.0;808.0;1508.0;970.0;1056.0;1070.0;1256.0;1144.0;1056.0;1218.0;1318.0;1418.0;1256.0;796.0;1418.0;896.0;1156.0 2 185.0106:[C]([C][O])([C]([C])[O])OS([O])(=O)=O;211.0284:[C]([C])C1([C]([C]OS([O])(=O)=O)[O])[C]O1;211.1001:[C]([C]=C([C])[C])C12[C]([C]([C]([C][C]1O2)[O])[O])[O];225.0794:[C]([C]=C([C])[C])C12[C]([C]([C]([C]([C]1O2)[O])[O])[O])[O];227.0234:[C]1[C]C([C]([C][O])OS([O])(=O)=O)([C]O1)[O];237.0076:[C]1([C](C2([C])[C]([C][C]1[O])O2)[O])OS([O])(=O)=O;237.0787:[C]([C]=C([C])[C])C1([C]([C]OS([O])=O)[O])[C]O1;239.0953:[C]([C]=C([C])[C])C12[C]([C](C([C])([C]([C]1O2)[O])[O])[O])[O];243.0909:[C]1([C]C2([C]([C]([C]3[C]([C]2O1)O3)[O])[O])[O])C([C])([C])[O];261.129:[C]1([C]C2([C]([C](C3([C])[C]([C]2O1)O3)[O])[O])[O])C([C])([C])[O];265.0738:[C]([C]=C([C])[C])C1([C]([C]OS([O])(=O)=O)[O])[C]([C])O1;267.0502:[C]1([C]C([C]([C][O])O[S](=O)=O)([C]O1)[O])C([C])([C])[O];271.118:[C]([C])C12[C]([C](C3([C][C](C([C])([C])[O])O[C]3[C]1O2)[O])[O])[O];285.0648:[C]1([C]C([C]([C][O])OS([O])(=O)=O)([C]O1)[O])C([C])([C])[O];293.0694:[C]([C]=C([C])[C])C12[C]([C]([C]([C][C]1O2)[O])OS([O])(=O)=O)[O];294.0711:[C]([C]=C([C])[C])C12[C]([C]([C]([C][C]1O2)[O])OS([O])(=O)=O)[O];295.1588:[C]([C]=C([C])[C])C12[C][C](C3([C][C](C([C])([C])[O])O[C]3[C]1O2)[O])[O];311.0785:[C]1([C]C2([C]([C]([C]3[C]([C]2O1)O3)[O])OS([O])=O)[O])C([C])([C])[O];312.0839:[C]1([C]C2([C]([C]([C]3[C]([C]2O1)O3)[O])OS([O])=O)[O])C([C])([C])[O];349.1308:[C]([C]=C([C])[C])[C]1[C]([C]2C([C][C](C([C])([C])[O])O2)([C]OS([O])=O)[O])O1;350.133:[C]([C]=C([C])[C])[C]1[C]([C]2C([C][C](C([C])([C])[O])O2)([C]OS([O])=O)[O])O1;367.1422:[C]([C]=C([C])[C])C12[C]([C]([C]([C]([C]1O2)O[C]C([C])([C])[O])[O])OS([O])=O)[O] 394.129753412 CNP0389330 C16H26O9S 185.0106:[C4H7O6S+H]+H+;211.0284:[C6H8O6S+2H]+H+;211.1001:[C11H15O4]+;225.0794:[C11H15O5-2H]+;227.0234:[C6H9O7S+H]+H+;237.0076:[C7H9O7S]+;237.0787:[C9H14O5S+2H]+H+;239.0953:[C12H17O5-2H]+;243.0909:[C11H16O6-H]+;261.129:[C12H18O6+2H]+H+;265.0738:[C10H15O6S+H]+H+;267.0502:[C9H13O7S+H]+H+;271.118:[C13H19O6]+;285.0648:[C9H16O8S]+H+;293.0694:[C11H16O7S]+H+;294.0711:[C11H16O7S+H]+H+;295.1588:[C16H24O5-H]+;311.0785:[C11H17O8S+H]+H+;312.0839:[C11H17O8S+2H]+H+;349.1308:[C15H24O7S]+H+;350.133:[C15H24O7S+H]+H+;367.1422:[C15H24O8S+2H]+H+ UHFFFAOYSA STDHBBKYKHNNON 378.4600394353604 185.0106_19.5;211.0284_95.6;211.1001_18.7;225.0794_26.1;227.0234_17.8;237.0076_20.4;237.0787_22.2;239.0953_27.4;243.0909_23.9;261.129_42.1;265.0738_34.7;267.0502_23.5;271.118_19.5;285.0648_20.4;293.0694_91.2;294.0711_26.1;295.1588_27.8;311.0785_91.2;312.0839_20.0;349.1308_247.6;350.133_52.1;367.1422_999.0 22 64 791 791_CNP0389330 0.6782678745153864 0.5186090052350938 InChI=1S/C23H23O4P/c1-2-26-23(24)17-27-22-16-10-9-11-19(22)18-28(25,20-12-5-3-6-13-20)21-14-7-4-8-15-21/h3-16H,2,17-18H2,1H3 1588.0;1092.0;2648.0;892.0;1688.0;1768.0;1324.0;624.0;1768.0;628.0;1868.0;728.0;1868.0;1324.0;1324.0;1684.0;1224.0;1572.0;1584.0;1772.0;1684.0;1584.0;1672.0;1584.0;1684.0;1224.0;1868.0;1968.0 2 187.0277:[c]1[c][c][c]c([c]1)[P](c([c][c])[c][c])=O;197.0514:[c]1[c][c][c]c([c]1)P([C])c2[c][c][c][c][c]2;199.026:[c]1[c][c][c]c([c]1)P([C][c])(c([c][c])[c])=O;199.0628:[c]1[c][c][c]c([c]1)P([C])c2[c][c][c][c][c]2;205.0685:[c]1[c][c][c]c([c]1)[P]([C][c][c][c][c][c])=O;225.0794:[c]1[c][c][c]c([c]1)P([C][c][c])c2[c][c][c][c][c]2;229.0739:[c]1[c][c][c]c([c]1)P([C][c])(c2[c][c][c][c][c]2)=O;231.0702:[c]1[c][c][c]c([c]1)[P]([C]c2[c][c][c][c]c2[O])=O;237.0787:[c]1[c][c][c]c([c]1)P([C][c][c][c])c2[c][c][c][c][c]2;239.0388:[C]([C])OC([C]Oc1[c][c][c][c]c1[C]P=O)=O;239.0953:[c]1[c][c][c]c([c]1)P([C][c][c][c])c2[c][c][c][c][c]2;243.0909:[C]([C])OC([C]Oc1[c][c][c][c]c1[C]P=O)=O;249.0791:[c]1[c][c][c]c([c]1)P([C][c][c][c][c])c2[c][c][c][c][c]2;255.0882:[c]1[c][c][c]c([c]1)P([C][c][c][c])(c2[c][c][c][c][c]2)=O;265.0738:[c]1[c][c][c]c([c]1)P([C][c][c][c][c])(c2[c][c][c][c][c]2)=O;267.0502:[c]1[c][c][c]c([c]1)P([C]c2[c][c][c][c]c2[O])([c][c][c])=O;267.09:[c]1[c][c][c]c([c]1)P([C][c][c][c][c])(c2[c][c][c][c][c]2)=O;283.0831:[c]1[c][c][c]c([c]1)P([C]c2[c][c][c][c]c2O[C])([c][c][c])=O;285.0648:[c]1[c][c][c]c([c]1)P([C]c2[c][c][c][c]c2O[C][C]=O)([c])=O;285.1019:[c]1[c][c][c]c([c]1)P([C]c2[c][c][c][c]c2O[C])([c][c][c])=O;293.0694:[c]1[c][c][c]c([c]1)P([C]c2[c][c][c][c]c2[O])(c([c][c])[c][c])=O;294.0711:[c]1[c][c][c]c([c]1)P([C]c2[c][c][c][c]c2[O])(c([c][c])[c][c])=O;297.1003:[c]1[c][c][c]c([c]1)P([C]c2[c][c][c][c]c2O[C])(c([c][c])[c])=O;311.0785:[c]1[c][c][c]c([c]1)P([C]c2[c][c][c][c]c2O[C][C]=O)([c][c][c])=O;312.0839:[c]1[c][c][c]c([c]1)P([C]c2[c][c][c][c]c2O[C][C]=O)([c][c][c])=O;329.0886:[C]([C])OC([C]Oc1[c][c][c][c]c1[C]P([c])(c2[c][c][c][c][c]2)=O)=O;367.1422:[C]([C])OC([C]Oc1[c][c][c][c]c1[C]P(c([c][c])[c][c])c2[c][c][c][c][c]2)=O;368.146:[C]([C])OC([C]Oc1[c][c][c][c]c1[C]P(c([c][c])[c][c])c2[c][c][c][c][c]2)=O 394.133395846 CNP0336311 C23H23O4P 187.0277:[C11H9OP-H]+;197.0514:[C13H12P-2H]+;199.026:[C12H10OP-2H]+;199.0628:[C13H12P]+;205.0685:[C12H11OP+2H]+H+;225.0794:[C15H13P]+H+;229.0739:[C14H12OP+H]+H+;231.0702:[C13H11O2P]+H+;237.0787:[C16H14P]+;239.0388:[C11H13O4P-H]+;239.0953:[C16H14P+H]+H+;243.0909:[C11H13O4P+2H]+H+;249.0791:[C17H15P-H]+;255.0882:[C16H14OP+H]+H+;265.0738:[C17H15OP-H]+;267.0502:[C16H13O2P-H]+;267.09:[C17H15OP]+H+;283.0831:[C17H15O2P]+H+;285.0648:[C16H13O3P]+H+;285.1019:[C17H15O2P+2H]+H+;293.0694:[C18H15O2P-H]+;294.0711:[C18H15O2P]+;297.1003:[C18H16O2P+H]+H+;311.0785:[C18H15O3P]+H+;312.0839:[C18H15O3P+H]+H+;329.0886:[C18H18O4P]+;367.1422:[C22H22O3P+H]+H+;368.146:[C22H22O3P+2H]+H+ UHFFFAOYSA UKHNKDBOMBFFKH 357.91693732309017 187.0277_18.2;197.0514_17.4;199.026_17.8;199.0628_22.2;205.0685_20.4;225.0794_26.1;229.0739_17.8;231.0702_60.8;237.0787_22.2;239.0388_21.3;239.0953_27.4;243.0909_23.9;249.0791_65.2;255.0882_31.7;265.0738_34.7;267.0502_23.5;267.09_108.6;283.0831_32.6;285.0648_20.4;285.1019_35.6;293.0694_91.2;294.0711_26.1;297.1003_19.5;311.0785_91.2;312.0839_20.0;329.0886_24.3;367.1422_999.0;368.146_147.7 28 64 791 791_CNP0336311 0.6208506674777303 1.0 InChI=1S/C20H38O4/c1-7-10-17(8-2)11-15(4)13-20(9-3)14-16(5)18(23-24-20)12-19(21)22-6/h15-18H,7-14H2,1-6H3 348.0;796.0;708.0;896.0;696.0;796.0;942.0;1256.0;796.0;348.0;696.0;1042.0;796.0;348.0;708.0;1256.0;796.0;1054.0;1056.0;1256.0;954.0;854.0;1042.0;594.0;494.0;1651.0;1256.0;708.0;808.0;908.0;796.0;494.0 2 55.053:[C]([C])[C][C];57.0694:[C]([C])[C][C];59.0497:[C]([C])[C][O];67.0543:[C]([C])[C]([C])[C];69.0695:[C]([C])[C][C][C];71.0844:[C]([C])[C][C][C];83.0492:[C]([C])C([C])([C])[O];83.0851:[C]([C])[C]([C][C])[C];85.1007:[C]([C])[C][C][C][C];87.0434:[C][C]C(=O)O[C];95.0851:[C]([C])[C]([C][C][C])[C];97.1009:[C]([C])[C]([C])[C][C][C];101.059:[C]([C])[C]([C][C]=O)[O];102.0613:[C]([C])C([C])([C])O[O];109.1019:[C]([C])[C]([C][C]([C])[C])[C];111.0437:[C]([C])([C])[C]([C][C]=O)[O];112.0481:[C]([C])([C])[C]([C][C]=O)[O];127.0383:[C]([C])[C]([C]C(=O)O[C])[O];129.0542:[C]([C])[C]([C]C(=O)O[C])[O];130.0581:[C]([C])[C]([C]C(=O)O[C])[O];133.0864:[C]([C])[C]([C][C]O[C])O[O];137.1328:[C]([C])[C][C][C]([C])[C][C][C][C];147.0649:[C]([C])[C]([C]C(=O)O[C])O[O];148.0691:[C]([C])[C]([C]C(=O)O[C])O[O];181.086:[C]([C])C1([C])[C][C]([C])[C]([C][C]=O)OO1;185.0809:[C]1([C])[C][C]([C])OO[C]1[C]C(=O)O[C];240.2322:[C]([C])[C][C]([C][C])[C][C]([C])[C]C([C][C])([C][C][C])[O];283.261:[C]([C])[C][C]([C][C])[C][C]([C])[C]C1([C][C])[C][C]([C])[C]([C])OO1;295.213:[C]([C])[C]([C][C])[C][C]([C])[C]C1([C][C])[C][C]([C])[C]([C][C]=O)OO1;296.1972:[C]([C])C1([C][C]([C])[C][C][C][C])[C][C]([C])[C]([C]C(=O)O[C])OO1;297.1923:[C]([C])C1([C][C]([C])[C][C][C][C])[C][C]([C])[C]([C]C(=O)O[C])OO1;299.2249:[C]([C])[C][C][C]([C])[C]C1([C][C])[C][C]([C])[C]([C]C(=O)O[C])OO1 342.277009696 CNP0435029 C20H38O4 55.053:[C4H8-H]+;57.0694:[C4H8]+H+;59.0497:[C3H5O+H]+H+;67.0543:[C5H9-2H]+;69.0695:[C5H10-H]+;71.0844:[C5H10]+H+;83.0492:[C5H9O-2H]+;83.0851:[C6H12-H]+;85.1007:[C6H13]+;87.0434:[C4H6O2]+H+;95.0851:[C7H13-2H]+;97.1009:[C7H14-H]+;101.059:[C5H6O2+2H]+H+;102.0613:[C5H9O2]+H+;109.1019:[C8H15-2H]+;111.0437:[C6H8O2-H]+;112.0481:[C6H8O2]+;127.0383:[C6H9O3-2H]+;129.0542:[C6H10O3-H]+;130.0581:[C6H10O3]+;133.0864:[C6H10O3+2H]+H+;137.1328:[C10H19-2H]+;147.0649:[C6H10O4]+H+;148.0691:[C6H10O4+H]+H+;181.086:[C10H15O3-2H]+;185.0809:[C9H14O4-H]+;240.2322:[C16H32O]+;283.261:[C18H35O2]+;295.213:[C18H31O3]+;296.1972:[C17H30O4-2H]+;297.1923:[C17H30O4-H]+;299.2249:[C17H31O4]+ UHFFFAOYSA VOQDFJUHTSKSNX 347.9815025550852 55.053_45.6;57.0694_81.2;59.0497_46.8;67.0543_35.6;69.0695_60.6;71.0844_41.8;83.0492_231.0;83.0851_37.5;85.1007_74.9;87.0434_30.6;95.0851_93.7;97.1009_62.4;101.059_686.8;102.0613_25.0;109.1019_48.1;111.0437_555.7;112.0481_33.1;127.0383_33.1;129.0542_811.7;130.0581_60.6;133.0864_49.3;137.1328_40.0;147.0649_624.4;148.0691_41.2;181.086_30.0;185.0809_25.0;240.2322_399.6;283.261_40.6;295.213_25.0;296.1972_112.4;297.1923_28.1;299.2249_30.6 32 88 1432 1432_CNP0435029 0.8507847165448799 0.9571332747346516 InChI=1S/C20H38O4/c1-6-10-16(7-2)11-15(5)13-20(9-4)14-17(8-3)18(23-24-20)12-19(21)22/h15-18H,6-14H2,1-5H3,(H,21,22) 348.0;796.0;708.0;696.0;896.0;796.0;942.0;1156.0;796.0;348.0;696.0;942.0;796.0;348.0;1056.0;1256.0;796.0;1056.0;1056.0;1256.0;954.0;854.0;1042.0;594.0;494.0;1651.0;1256.0;708.0;808.0;908.0;796.0;842.0 2 55.053:[C]([C])[C][C];57.0694:[C]([C])[C][C];59.0497:[C]([C])[C][O];67.0543:[C]([C])[C][C][C];69.0695:[C]([C])[C][C][C];71.0844:[C]([C])[C][C][C];83.0492:[C]([C])[C][C]([C])[O];83.0851:[C]([C])[C]([C][C])[C];85.1007:[C]([C])[C][C][C][C];87.0434:[C]([C])[C]([C])O[O];95.0851:[C]([C])[C]([C][C][C])[C];97.1009:[C]([C])[C]([C])[C][C][C];101.059:[C]([C])C([C])([C])O[O];102.0613:[C]([C])C([C])([C])O[O];109.1019:[C]([C])[C][C][C]([C][C])[C];111.0437:[C]([C])[C][C]([C][C]=O)[O];112.0481:[C]([C])[C][C]([C][C]=O)[O];127.0383:[C]([C])([C])[C]([C]C(=O)[O])[O];129.0542:[C]([C])[C][C]([C]C(=O)[O])[O];130.0581:[C]([C])[C][C]([C]C(=O)[O])[O];133.0864:[C]([C])[C][C]([C][C][O])O[O];137.1328:[C]([C])[C][C][C]([C][C])[C][C][C];147.0649:[C]([C])[C][C]([C]C(=O)[O])O[O];148.0691:[C]([C])[C][C]([C]C(=O)[O])O[O];181.086:[C]([C])[C]1[C][C]([C][C])OO[C]1[C][C]=O;185.0809:[C]([C])[C]1[C][C]([C])[C]([C]C(=O)[O])OO1;240.2322:[C]([C])[C]([C][C])[C][C]([C])[C]C([C][C])([C][C][C][C])[O];283.261:[C]([C])[C][C]([C][C])[C][C]([C])[C]C1([C][C])[C][C]([C][C])[C]OO1;295.213:[C]([C])[C]([C])[C][C]([C])[C]C1([C][C])[C][C]([C][C])[C]([C][C]=O)OO1;296.1972:[C]([C])[C]1[C]C([C][C])([C][C]([C])[C][C][C][C])OO[C]1[C]C(=O)[O];297.1923:[C]([C])[C]1[C]C([C][C])([C][C]([C])[C][C][C][C])OO[C]1[C]C(=O)[O];299.2249:[C]([C])[C][C][C]([C])[C]C1([C][C])[C][C]([C][C])[C]([C]C(=O)[O])OO1 342.277009696 CNP0214187 C20H38O4 55.053:[C4H8-H]+;57.0694:[C4H8]+H+;59.0497:[C3H5O+H]+H+;67.0543:[C5H8-H]+;69.0695:[C5H10-H]+;71.0844:[C5H10]+H+;83.0492:[C5H8O-H]+;83.0851:[C6H12-H]+;85.1007:[C6H13]+;87.0434:[C4H7O2]+;95.0851:[C7H13-2H]+;97.1009:[C7H14-H]+;101.059:[C5H9O2]+;102.0613:[C5H9O2]+H+;109.1019:[C8H15-2H]+;111.0437:[C6H8O2-H]+;112.0481:[C6H8O2]+;127.0383:[C6H9O3-2H]+;129.0542:[C6H10O3-H]+;130.0581:[C6H10O3]+;133.0864:[C6H10O3+2H]+H+;137.1328:[C10H19-2H]+;147.0649:[C6H10O4]+H+;148.0691:[C6H10O4+H]+H+;181.086:[C10H15O3-2H]+;185.0809:[C9H14O4-H]+;240.2322:[C16H31O]+H+;283.261:[C18H35O2]+;295.213:[C18H31O3]+;296.1972:[C17H30O4-2H]+;297.1923:[C17H30O4-H]+;299.2249:[C17H31O4]+ UHFFFAOYSA YNKZZYIDSTYVQF 333.06467508763325 55.053_45.6;57.0694_81.2;59.0497_46.8;67.0543_35.6;69.0695_60.6;71.0844_41.8;83.0492_231.0;83.0851_37.5;85.1007_74.9;87.0434_30.6;95.0851_93.7;97.1009_62.4;101.059_686.8;102.0613_25.0;109.1019_48.1;111.0437_555.7;112.0481_33.1;127.0383_33.1;129.0542_811.7;130.0581_60.6;133.0864_49.3;137.1328_40.0;147.0649_624.4;148.0691_41.2;181.086_30.0;185.0809_25.0;240.2322_399.6;283.261_40.6;295.213_25.0;296.1972_112.4;297.1923_28.1;299.2249_30.6 32 88 1432 1432_CNP0214187 0.8100071809928229 0.9431305754886812 InChI=1S/C20H38O4/c1-7-10-16(8-2)11-15(4)13-20(5)14-17(9-3)18(23-24-20)12-19(21)22-6/h15-18H,7-14H2,1-6H3 348.0;796.0;708.0;696.0;896.0;796.0;942.0;1256.0;796.0;348.0;696.0;1042.0;796.0;348.0;708.0;1256.0;796.0;1056.0;1056.0;954.0;854.0;1042.0;842.0;842.0;1256.0;1144.0;1244.0;908.0;796.0;494.0 2 55.053:[C]([C])[C][C];57.0694:[C]([C])[C][C];59.0497:[C]([C])([C])[O];67.0543:[C]([C])[C][C][C];69.0695:[C]([C])[C][C][C];71.0844:[C]([C])[C][C][C];83.0492:[C]([C])[C][C]([C])[O];83.0851:[C]([C])[C]([C][C])[C];85.1007:[C]([C])[C][C][C][C];87.0434:[C][C]C(=O)O[C];95.0851:[C]([C])[C][C][C]([C])[C];97.1009:[C]([C])[C]([C])[C][C][C];101.059:[C]([C])[C][C]([C])O[O];102.0613:[C]([C])[C][C]([C])O[O];111.0437:[C]([C])[C][C]([C][C]=O)[O];112.0481:[C]([C])[C][C]([C][C]=O)[O];127.0383:[C]([C])[C]([C]C(=O)O[C])[O];129.0542:[C]([C])[C]([C]C(=O)O[C])[O];130.0581:[C]([C])[C]([C]C(=O)O[C])[O];137.1328:[C]([C])[C]([C])[C][C]([C])[C][C][C];147.0649:[C]([C]C(=O)O[C])OO[C][C];148.0691:[C]([C]C(=O)O[C])OO[C][C];181.086:[C]([C])[C]1[C]C([C])([C])OO[C]1[C][C]=O;185.0809:[C]1([C])[C][C]([C])OO[C]1[C]C(=O)O[C];240.2322:[C]([C])[C][C]([C][C])[C][C]([C])[C]C([C])([C][C][C][C])[O];283.261:[C]([C])[C][C]([C][C])[C][C]([C])[C]C1([C])[C][C]([C][C])[C]([C])OO1;295.213:[C]([C])[C]([C][C])[C][C]([C])[C]C1([C])[C][C]([C][C])[C]([C][C]=O)OO1;296.1972:[C]([C])[C]1[C]C([C])([C][C]([C])[C][C][C][C])OO[C]1[C]C(=O)O[C];297.1923:[C]([C])[C]1[C]C([C])([C][C]([C])[C][C][C][C])OO[C]1[C]C(=O)O[C];299.2249:[C]([C])[C][C][C]([C])[C]C1([C])[C][C]([C][C])[C]([C]C(=O)O[C])OO1 342.277009696 CNP0428795 C20H38O4 55.053:[C4H8-H]+;57.0694:[C4H8]+H+;59.0497:[C3H5O+H]+H+;67.0543:[C5H9-2H]+;69.0695:[C5H10-H]+;71.0844:[C5H10]+H+;83.0492:[C5H9O-2H]+;83.0851:[C6H12-H]+;85.1007:[C6H13]+;87.0434:[C4H6O2]+H+;95.0851:[C7H13-2H]+;97.1009:[C7H14-H]+;101.059:[C5H9O2]+;102.0613:[C5H9O2]+H+;111.0437:[C6H8O2-H]+;112.0481:[C6H8O2]+;127.0383:[C6H9O3-2H]+;129.0542:[C6H9O3]+;130.0581:[C6H9O3]+H+;137.1328:[C10H19-2H]+;147.0649:[C6H9O4+H]+H+;148.0691:[C6H9O4+2H]+H+;181.086:[C10H15O3-2H]+;185.0809:[C9H14O4-H]+;240.2322:[C16H32O]+;283.261:[C18H35O2]+;295.213:[C18H31O3]+;296.1972:[C17H30O4-2H]+;297.1923:[C17H30O4-H]+;299.2249:[C17H31O4]+ UHFFFAOYSA FNXYSONIEXNFQW 328.19199476419345 55.053_45.6;57.0694_81.2;59.0497_46.8;67.0543_35.6;69.0695_60.6;71.0844_41.8;83.0492_231.0;83.0851_37.5;85.1007_74.9;87.0434_30.6;95.0851_93.7;97.1009_62.4;101.059_686.8;102.0613_25.0;111.0437_555.7;112.0481_33.1;127.0383_33.1;129.0542_811.7;130.0581_60.6;137.1328_40.0;147.0649_624.4;148.0691_41.2;181.086_30.0;185.0809_25.0;240.2322_399.6;283.261_40.6;295.213_25.0;296.1972_112.4;297.1923_28.1;299.2249_30.6 30 88 1432 1432_CNP0428795 0.8306402642462172 0.9377867798635054 InChI=1S/C20H38O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19(17-20(22)23)24-18(2)21/h19H,3-17H2,1-2H3,(H,22,23) 348.0;796.0;708.0;348.0;896.0;796.0;796.0;348.0;348.0;796.0;348.0;696.0;796.0;696.0;796.0;896.0;796.0;908.0;708.0;808.0;708.0;908.0;448.0;908.0;796.0;708.0 2 55.053:[C]([C])[C][C];57.0694:[C]([C])[C][C];69.0695:[C]([C])[C][C][C];71.0844:[C]([C])[C][C][C];83.0851:[C]([C])[C][C][C][C];85.1007:[C]([C])[C][C][C][C];87.0434:C([C])(=O)O[C][C];97.1009:[C]([C])[C][C][C][C][C];101.059:[C]([C])[C]OC([C])=O;102.0613:[C]([C])[C]OC([C])=O;111.0437:[C]([C])[C]([C])OC([C])=O;112.0481:[C]([C])[C]([C])OC([C])=O;119.0703:[C]([C])[C]([C]C(=O)[O])[O];127.0383:C([C])(=O)O[C]([C])[C][C]=O;129.0542:[C]([C])[C][C]([C]C(=O)[O])[O];130.0581:[C]([C])[C][C]([C]C(=O)[O])[O];133.0864:[C]([C])[C][C]([C]C(=O)[O])[O];147.0649:C([C])(=O)O[C]([C])[C]C(=O)[O];181.086:[C]([C])[C][C][C][C]([C][C]=O)OC([C])=O;185.0809:[C]([C])[C][C][C][C]([C]C(=O)[O])O[C]=O;240.2322:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C][O];283.261:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C]OC([C])=O;295.213:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C]([C][C]=O)OC([C])=O;296.1972:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C]([C]C(=O)[O])O[C]=O;297.1923:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C]([C]C(=O)[O])O[C]=O;299.2249:[C]([C])[C][C][C][C][C][C][C][C][C][C][C]([C]C(=O)[O])OC([C])=O 342.277009696 CNP0404311 C20H38O4 55.053:[C4H8-H]+;57.0694:[C4H9]+;69.0695:[C5H10-H]+;71.0844:[C5H11]+;83.0851:[C6H12-H]+;85.1007:[C6H13]+;87.0434:[C4H6O2]+H+;97.1009:[C7H14-H]+;101.059:[C5H8O2]+H+;102.0613:[C5H8O2+H]+H+;111.0437:[C6H9O2-2H]+;112.0481:[C6H9O2-H]+;119.0703:[C5H8O3+2H]+H+;127.0383:[C6H7O3]+;129.0542:[C6H10O3-H]+;130.0581:[C6H10O3]+;133.0864:[C6H10O3+2H]+H+;147.0649:[C6H9O4+H]+H+;181.086:[C10H15O3-2H]+;185.0809:[C9H14O4-H]+;240.2322:[C16H32O]+;283.261:[C18H35O2]+;295.213:[C18H31O3]+;296.1972:[C17H30O4-2H]+;297.1923:[C17H30O4-H]+;299.2249:[C17H31O4]+ UHFFFAOYSA FCQLMPOGKXZXOP 326.3324527331975 55.053_45.6;57.0694_81.2;69.0695_60.6;71.0844_41.8;83.0851_37.5;85.1007_74.9;87.0434_30.6;97.1009_62.4;101.059_686.8;102.0613_25.0;111.0437_555.7;112.0481_33.1;119.0703_26.2;127.0383_33.1;129.0542_811.7;130.0581_60.6;133.0864_49.3;147.0649_624.4;181.086_30.0;185.0809_25.0;240.2322_399.6;283.261_40.6;295.213_25.0;296.1972_112.4;297.1923_28.1;299.2249_30.6 26 88 1432 1432_CNP0404311 1.0 0.8945830215936547 InChI=1S/C20H38O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(20(22)23-3)24-18(2)21/h19H,4-17H2,1-3H3 348.0;796.0;708.0;348.0;896.0;796.0;796.0;348.0;348.0;796.0;348.0;696.0;796.0;696.0;796.0;896.0;908.0;708.0;808.0;708.0;908.0;448.0;908.0;796.0;708.0 2 55.053:[C]([C])[C][C];57.0694:[C]([C])[C][C];69.0695:[C]([C])[C][C][C];71.0844:[C]([C])[C][C][C];83.0851:[C]([C])[C][C][C][C];85.1007:[C]([C])[C][C][C][C];87.0434:C([C])(=O)O[C][C];97.1009:[C]([C])[C][C][C][C][C];101.059:[C]([C])[C]OC([C])=O;102.0613:[C]([C])[C]OC([C])=O;112.0481:[C]([C])[C][C]OC([C])=O;119.0703:[C]([C])[C](C(=O)O[C])[O];127.0383:[C]([C])[C]([C]=O)OC([C])=O;129.0542:[C]([C])[C][C](C(=O)O[C])[O];130.0581:[C]([C])[C][C](C(=O)O[C])[O];133.0864:[C]([C])[C][C](C(=O)O[C])[O];147.0649:C([C])(=O)O[C]([C])C(=O)O[C];181.086:[C]([C])[C][C][C][C][C]([C]=O)OC([C])=O;185.0809:[C]([C])[C][C][C][C](C(=O)O[C])O[C]=O;240.2322:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C][O];283.261:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C]OC([C])=O;295.213:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C]([C]=O)OC([C])=O;296.1972:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C](C(=O)O[C])O[C]=O;297.1923:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C](C(=O)O[C])O[C]=O;299.2249:[C]([C])[C][C][C][C][C][C][C][C][C][C][C](C(=O)O[C])OC([C])=O 342.277009696 CNP0107022 C20H38O4 55.053:[C4H8-H]+;57.0694:[C4H9]+;69.0695:[C5H10-H]+;71.0844:[C5H11]+;83.0851:[C6H12-H]+;85.1007:[C6H13]+;87.0434:[C4H6O2]+H+;97.1009:[C7H14-H]+;101.059:[C5H8O2]+H+;102.0613:[C5H8O2+H]+H+;112.0481:[C6H10O2-2H]+;119.0703:[C5H8O3+2H]+H+;127.0383:[C6H7O3]+;129.0542:[C6H10O3-H]+;130.0581:[C6H10O3]+;133.0864:[C6H10O3+2H]+H+;147.0649:[C6H9O4+H]+H+;181.086:[C10H15O3-2H]+;185.0809:[C9H14O4-H]+;240.2322:[C16H32O]+;283.261:[C18H35O2]+;295.213:[C18H31O3]+;296.1972:[C17H30O4-2H]+;297.1923:[C17H30O4-H]+;299.2249:[C17H31O4]+ UHFFFAOYSA JBEOJACZAIJZFP 311.2983440144281 55.053_45.6;57.0694_81.2;69.0695_60.6;71.0844_41.8;83.0851_37.5;85.1007_74.9;87.0434_30.6;97.1009_62.4;101.059_686.8;102.0613_25.0;112.0481_33.1;119.0703_26.2;127.0383_33.1;129.0542_811.7;130.0581_60.6;133.0864_49.3;147.0649_624.4;181.086_30.0;185.0809_25.0;240.2322_399.6;283.261_40.6;295.213_25.0;296.1972_112.4;297.1923_28.1;299.2249_30.6 25 88 1432 1432_CNP0107022 0.9376186859100765 0.8086717672297316 InChI=1S/C20H38O4/c1-2-3-4-5-8-11-17-14-18(17)12-9-6-7-10-13-20(23)24-16-19(22)15-21/h17-19,21-22H,2-16H2,1H3 448.0;696.0;696.0;348.0;1244.0;720.0;796.0;696.0;348.0;348.0;808.0;696.0;348.0;696.0;360.0;796.0;696.0;696.0;796.0;796.0;896.0;1191.0;896.0;696.0;696.0;1191.0;796.0;348.0;348.0;1256.0 2 55.053:[C]1([C])[C][C]1;57.0694:[C]([C])[C][C];59.0497:[C]([C])([C])[O];67.0543:[C]([C])[C]1[C][C]1;69.0695:[C]([C])[C]1[C][C]1;71.0844:[C]([C])[C][C][C];83.0492:[C]([C])[C][C][C]=O;83.0851:[C]([C])[C][C]1[C][C]1;85.1007:[C]([C])[C][C][C][C];87.0434:[C]([C])C(=O)O[C];92.0581:[C]([C][O])([C][O])[O];95.0851:[C]([C])[C][C][C]1[C][C]1;97.1009:[C]([C])[C][C][C]1[C][C]1;101.059:[C]([C])[C]C(=O)O[C];102.0613:[C]([C])[C]C(=O)O[C];109.1019:[C]([C])[C][C][C][C]1[C][C]1;112.0481:[C]([C])[C][C]C(=O)O[C];119.0703:[C]([C][O])([C]O[C][C])[O];127.0383:[C]([C])[C]C(=O)O[C][C][O];129.0542:[C]([C])[C]C(=O)O[C][C][O];130.0581:[C]([C])[C]C(=O)O[C][C][O];133.0864:[C]([C])[C]O[C][C]([C][O])[O];137.1328:[C]([C])[C][C][C][C][C]1[C][C]1[C];147.0649:[C]([C])C(=O)O[C][C]([C][O])[O];148.0691:[C]([C])C(=O)O[C][C]([C][O])[O];240.2322:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C]=O;283.261:[C]([C])[C][C][C][C][C][C]1[C][C]1[C][C][C][C][C][C]C(=O)O[C];295.213:[C]([C])[C][C][C][C][C]1[C][C]1[C][C][C][C][C][C]C(=O)O[C][C][O];297.1923:[C]([C])[C][C][C][C][C][C][C][C][C][C][C]C(=O)O[C][C]([C][O])[O];299.2249:[C]([C])[C][C][C]1[C][C]1[C][C][C][C][C][C]C(=O)O[C][C]([C][O])[O] 342.277009696 CNP0435493 C20H38O4 55.053:[C4H6]+H+;57.0694:[C4H9]+;59.0497:[C3H6O]+H+;67.0543:[C5H8-H]+;69.0695:[C5H8]+H+;71.0844:[C5H11]+;83.0492:[C5H8O-H]+;83.0851:[C6H10]+H+;85.1007:[C6H13]+;87.0434:[C4H6O2]+H+;92.0581:[C3H7O3]+H+;95.0851:[C7H12-H]+;97.1009:[C7H12]+H+;101.059:[C5H8O2]+H+;102.0613:[C5H8O2+H]+H+;109.1019:[C8H14-H]+;112.0481:[C6H10O2-2H]+;119.0703:[C5H9O3+H]+H+;127.0383:[C6H9O3-2H]+;129.0542:[C6H9O3]+;130.0581:[C6H9O3]+H+;133.0864:[C6H11O3+H]+H+;137.1328:[C10H18-H]+;147.0649:[C6H11O4]+;148.0691:[C6H11O4]+H+;240.2322:[C16H29O+2H]+H+;283.261:[C18H33O2+H]+H+;295.213:[C18H31O3]+;297.1923:[C17H31O4-2H]+;299.2249:[C17H31O4]+ UHFFFAOYSA WRVLALQLFUTSNX 281.4028166344781 55.053_45.6;57.0694_81.2;59.0497_46.8;67.0543_35.6;69.0695_60.6;71.0844_41.8;83.0492_231.0;83.0851_37.5;85.1007_74.9;87.0434_30.6;92.0581_31.8;95.0851_93.7;97.1009_62.4;101.059_686.8;102.0613_25.0;109.1019_48.1;112.0481_33.1;119.0703_26.2;127.0383_33.1;129.0542_811.7;130.0581_60.6;133.0864_49.3;137.1328_40.0;147.0649_624.4;148.0691_41.2;240.2322_399.6;283.261_40.6;295.213_25.0;297.1923_28.1;299.2249_30.6 30 88 1432 1432_CNP0435493 0.8908644983434549 0.7820367242761573 InChI=1S/C20H38O4/c1-5-9-11-16(6-2)12-10-13-20(24,8-4)15-17(7-3)18(21)14-19(22)23/h10,13,16-18,21,24H,5-9,11-12,14-15H2,1-4H3,(H,22,23) 348.0;796.0;708.0;348.0;896.0;796.0;696.0;1160.0;796.0;348.0;696.0;796.0;696.0;696.0;796.0;696.0;796.0;908.0;808.0;896.0;796.0;448.0;448.0;1160.0;796.0 2 55.053:[C]([C])[C][C];57.0694:[C]([C])[C][C];59.0497:[C]([C])[C][O];67.0543:[C]([C])[C][C][C];69.0695:[C]([C])[C][C][C];71.0844:[C]([C])[C][C][C];83.0492:[C]([C])[C]([C]=[C])[O];83.0851:[C]([C])[C][C][C]=[C];85.1007:[C]([C])[C][C][C][C];95.0851:[C]([C])[C]([C])[C][C]=[C];97.1009:[C]([C])[C]([C])[C][C]=[C];109.1019:[C]([C])[C]([C][C])[C][C]=[C];111.0437:[C]([C])[C][C][C]C(=O)[O];112.0481:[C]([C])[C][C][C]C(=O)[O];119.0703:[C]([C])[C]([C]C(=O)[O])[O];129.0542:[C]([C])([C])[C]([C]C(=O)[O])[O];130.0581:[C]([C])[C][C]([C]C(=O)[O])[O];133.0864:[C]([C])[C][C]([C]C(=O)[O])[O];185.0809:[C]([C])C([C])([C][C][C]([C]C(=O)[O])[O])[O];240.2322:[C]([C])[C]([C][C][C])[C][C]=[C]C([C][C])([C][C][C][C])[O];283.261:[C]([C])[C][C][C]([C][C])[C][C]=[C]C([C][C])([C][C]([C][C])[C][O])[O];295.213:[C]([C])[C]([C][C])[C][C]=[C]C([C][C])([C][C]([C][C])[C][C]C(=O)[O])[O];296.1972:[C]([C])[C]([C]C([C][C])([C]=[C][C][C][C][C][C])[O])[C]([C]C(=O)[O])[O];297.1923:[C]([C])[C]([C]C([C][C])([C]=[C][C][C][C][C][C])[O])[C]([C]C(=O)[O])[O];299.2249:[C]([C])[C]([C])[C][C]=[C]C([C][C])([C][C]([C][C])[C]([C]C(=O)[O])[O])[O] 342.277009696 CNP0427953 C20H38O4 55.053:[C4H8-H]+;57.0694:[C4H9]+;59.0497:[C3H6O]+H+;67.0543:[C5H9-2H]+;69.0695:[C5H10-H]+;71.0844:[C5H10]+H+;83.0492:[C5H8O-H]+;83.0851:[C6H10]+H+;85.1007:[C6H12]+H+;95.0851:[C7H12-H]+;97.1009:[C7H12]+H+;109.1019:[C8H14-H]+;111.0437:[C6H9O2-2H]+;112.0481:[C6H9O2-H]+;119.0703:[C5H8O3+2H]+H+;129.0542:[C6H10O3-H]+;130.0581:[C6H11O3-H]+;133.0864:[C6H11O3+H]+H+;185.0809:[C9H15O4-2H]+;240.2322:[C16H30O+H]+H+;283.261:[C18H35O2]+;295.213:[C18H31O3]+;296.1972:[C17H30O4-2H]+;297.1923:[C17H30O4-H]+;299.2249:[C17H31O4]+ UHFFFAOYSA CJYXDBFLCMPXLA 272.1343143668741 55.053_45.6;57.0694_81.2;59.0497_46.8;67.0543_35.6;69.0695_60.6;71.0844_41.8;83.0492_231.0;83.0851_37.5;85.1007_74.9;95.0851_93.7;97.1009_62.4;109.1019_48.1;111.0437_555.7;112.0481_33.1;119.0703_26.2;129.0542_811.7;130.0581_60.6;133.0864_49.3;185.0809_25.0;240.2322_399.6;283.261_40.6;295.213_25.0;296.1972_112.4;297.1923_28.1;299.2249_30.6 25 88 1432 1432_CNP0427953 0.6296778105006736 0.7427552217601244 InChI=1S/C20H38O4/c1-17(2)14-12-10-8-6-4-5-7-9-11-13-15-19(16-20(22)23)24-18(3)21/h17,19H,4-16H2,1-3H3,(H,22,23) 348.0;796.0;348.0;908.0;796.0;348.0;348.0;448.0;796.0;348.0;696.0;908.0;796.0;796.0;696.0;796.0;896.0;796.0;908.0;708.0;708.0;808.0;708.0 2 55.053:[C]([C])[C][C];57.0694:[C]([C])([C])[C];69.0695:[C]([C])[C][C][C];71.0844:[C]([C])[C]([C])[C];83.0851:[C]([C])[C][C][C][C];85.1007:[C]([C])[C][C]([C])[C];87.0434:C([C])(=O)O[C][C];97.1009:[C]([C])[C][C][C][C][C];101.059:[C]([C])[C]OC([C])=O;102.0613:[C]([C])[C]OC([C])=O;111.0437:[C]([C])[C]([C])OC([C])=O;112.0481:[C]([C])[C]([C])OC([C])=O;119.0703:[C]([C])[C]([C]C(=O)[O])[O];127.0383:C([C])(=O)O[C]([C])[C][C]=O;129.0542:[C]([C])[C][C]([C]C(=O)[O])[O];130.0581:[C]([C])[C][C]([C]C(=O)[O])[O];133.0864:[C]([C])[C][C]([C]C(=O)[O])[O];147.0649:C([C])(=O)O[C]([C])[C]C(=O)[O];181.086:[C]([C])[C][C][C][C]([C][C]=O)OC([C])=O;185.0809:[C]([C])[C][C][C][C]([C]C(=O)[O])O[C]=O;240.2322:[C]([C][C][C][C][C][C][C]([C])[C])[C][C][C][C][C][C][O];283.261:[C]([C][C][C][C][C][C][C]([C])[C])[C][C][C][C][C][C]OC([C])=O;299.2249:[C]([C][C][C][C][C][C])[C][C][C][C][C][C]([C]C(=O)[O])OC([C])=O 342.277009696 CNP0290480 C20H38O4 55.053:[C4H8-H]+;57.0694:[C4H9]+;69.0695:[C5H10-H]+;71.0844:[C5H11]+;83.0851:[C6H12-H]+;85.1007:[C6H13]+;87.0434:[C4H6O2]+H+;97.1009:[C7H14-H]+;101.059:[C5H8O2]+H+;102.0613:[C5H8O2+H]+H+;111.0437:[C6H9O2-2H]+;112.0481:[C6H9O2-H]+;119.0703:[C5H8O3+2H]+H+;127.0383:[C6H7O3]+;129.0542:[C6H10O3-H]+;130.0581:[C6H10O3]+;133.0864:[C6H10O3+2H]+H+;147.0649:[C6H9O4+H]+H+;181.086:[C10H15O3-2H]+;185.0809:[C9H14O4-H]+;240.2322:[C16H32O]+;283.261:[C18H35O2]+;299.2249:[C17H31O4]+ UHFFFAOYSA YDAMPLFSFQVIAZ 258.4650780987236 55.053_45.6;57.0694_81.2;69.0695_60.6;71.0844_41.8;83.0851_37.5;85.1007_74.9;87.0434_30.6;97.1009_62.4;101.059_686.8;102.0613_25.0;111.0437_555.7;112.0481_33.1;119.0703_26.2;127.0383_33.1;129.0542_811.7;130.0581_60.6;133.0864_49.3;147.0649_624.4;181.086_30.0;185.0809_25.0;240.2322_399.6;283.261_40.6;299.2249_30.6 23 88 1432 1432_CNP0290480 0.9309153564906308 0.5866726747740051 InChI=1S/C20H38O4/c1-13(8-11-21)6-9-18(3)14(2)7-10-19(4)16(18)12-15(22)17(23)20(19,5)24/h13-17,21-24H,6-12H2,1-5H3 696.0;696.0;796.0;696.0;696.0;1244.0;908.0;708.0;796.0;696.0;1592.0;708.0;808.0;1056.0;1244.0;1244.0;1044.0;1056.0;1156.0;1156.0;1592.0;696.0;1244.0;1592.0;1492.0;1492.0;1044.0;796.0 2 55.053:[C]([C])([C])[C];57.0694:[C][C][C][C];59.0497:[C]([C][C])[O];67.0543:[C][C][C]([C])[C];69.0695:[C][C][C]([C])[C];71.0844:[C][C][C]([C])[C];83.0492:[C]([C])([C])[C]([C])[O];83.0851:[C][C][C]([C])[C][C];85.1007:[C][C][C]([C])[C][C];87.0434:[C]([C])([C]([C])[O])[O];92.0581:[C]([C][O])([C][O])[O];95.0851:[C][C][C]([C])[C]([C])[C];97.1009:[C][C][C]([C])[C]([C])[C];101.059:[C]([C])[C]([C]([C])[O])[O];102.0613:[C]([C])[C]([C]([C])[O])[O];109.1019:[C]([C][C]([C])[C][C])[C][C];112.0481:[C]([C])([C])C([C])([C][O])[O];119.0703:[C]([C])([C]([C]([C])[O])[O])[O];121.1017:[C]1[C][C]([C])[C]([C])[C][C]1[C];129.0542:[C]([C][C])([C]([C]([C])[O])[O])[O];130.0581:[C]([C][C])([C]([C]([C])[O])[O])[O];133.0864:[C]([C][C])([C]([C]([C])[O])[O])[O];137.1328:[C]1[C][C]([C])C([C])([C])[C][C]1[C];240.2322:[C]([C][C]([C])[C][C][O])C1([C])[C]([C])[C][C][C]([C])[C]1[C];283.261:[C]([C][C]([C])[C][C][O])C1([C])[C]([C])[C][C]C([C])([C]1[C])[C]([C])[O];295.213:[C]([C][C][C])C1([C])[C]([C])[C][C]C2([C])[C]1[C][C]([C](C2([C])[O])[O])[O];297.1923:[C]([C][C][C][C][O])[C]([C])[C]1[C][C]([C](C([C])(C1([C])[C][C])[O])[O])[O];299.2249:[C]([C][C]([C])[C][C][O])[C]([C])[C]1[C][C]([C](C([C])(C1([C])[C])[O])[O])[O] 342.27700969599994 CNP0025240 C20H38O4 55.053:[C4H7]+;57.0694:[C4H8]+H+;59.0497:[C3H6O]+H+;67.0543:[C5H9-2H]+;69.0695:[C5H9]+;71.0844:[C5H10]+H+;83.0492:[C5H9O-2H]+;83.0851:[C6H11]+;85.1007:[C6H11+H]+H+;87.0434:[C4H6O2]+H+;92.0581:[C3H5O3+2H]+H+;95.0851:[C7H13-2H]+;97.1009:[C7H13]+;101.059:[C5H8O2]+H+;102.0613:[C5H8O2+H]+H+;109.1019:[C8H14-H]+;112.0481:[C6H10O2-2H]+;119.0703:[C5H10O3]+H+;121.1017:[C9H15-2H]+;129.0542:[C6H11O3-2H]+;130.0581:[C6H11O3-H]+;133.0864:[C6H11O3+H]+H+;137.1328:[C10H17]+;240.2322:[C16H30O+H]+H+;283.261:[C18H34O2]+H+;295.213:[C18H32O3-H]+;297.1923:[C17H31O4-2H]+;299.2249:[C17H32O4-H]+ UHFFFAOYSA YSNOIUNICLKFMZ 204.1512388758691 55.053_45.6;57.0694_81.2;59.0497_46.8;67.0543_35.6;69.0695_60.6;71.0844_41.8;83.0492_231.0;83.0851_37.5;85.1007_74.9;87.0434_30.6;92.0581_31.8;95.0851_93.7;97.1009_62.4;101.059_686.8;102.0613_25.0;109.1019_48.1;112.0481_33.1;119.0703_26.2;121.1017_35.0;129.0542_811.7;130.0581_60.6;133.0864_49.3;137.1328_40.0;240.2322_399.6;283.261_40.6;295.213_25.0;297.1923_28.1;299.2249_30.6 28 88 1432 1432_CNP0025240 0.5208104848444687 0.5617417496967876 InChI=1S/C20H38O4/c1-3-23-19(21)17-15-13-11-9-7-5-6-8-10-12-14-16-18-20(22)24-4-2/h3-18H2,1-2H3 796.0;1203.0;1303.0;908.0;696.0;808.0;908.0;796.0;708.0;696.0;808.0;796.0;696.0;348.0;796.0;348.0;348.0;896.0;1091.0 2 55.053:[C]([C])[C][C];57.0694:[C]([C])[C][C];59.0497:[C]([C])[C]=O;69.0695:[C]([C])[C][C][C];71.0844:[C]([C])[C][C][C];83.0492:[C]([C])[C][C][C]=O;83.0851:[C]([C])[C][C][C][C];85.1007:[C]([C])[C][C][C][C];87.0434:[C]([C])OC([C])=O;97.1009:[C]([C])[C][C][C][C][C];101.059:[C]([C])OC([C][C])=O;102.0613:[C]([C])OC([C][C])=O;112.0481:[C]([C])[C][C]C(=O)O[C];240.2322:[C]([C])O[C][C][C][C][C][C][C][C][C][C][C][C][C][C];283.261:[C]([C])OC([C][C][C][C][C][C][C][C][C][C][C][C][C][C][C])=O;295.213:[C]([C])OC([C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O])=O;296.1972:[C]([C][C][C][C][C][C][C]C(=O)O[C])[C][C][C][C][C][C]C(=O)[O];297.1923:[C]([C][C][C][C][C][C][C]C(=O)O[C])[C][C][C][C][C][C]C(=O)[O];299.2249:[C]([C][C][C][C][C][C][C]C(=O)O[C])[C][C][C][C][C][C]C(=O)[O] 342.27700969599994 CNP0255397 C20H38O4 55.053:[C4H8-H]+;57.0694:[C4H8]+H+;59.0497:[C3H4O+2H]+H+;69.0695:[C5H10-H]+;71.0844:[C5H10]+H+;83.0492:[C5H8O-H]+;83.0851:[C6H12-H]+;85.1007:[C6H12]+H+;87.0434:[C4H7O2]+;97.1009:[C7H14-H]+;101.059:[C5H9O2]+;102.0613:[C5H9O2]+H+;112.0481:[C6H10O2-2H]+;240.2322:[C16H31O]+H+;283.261:[C18H33O2+H]+H+;295.213:[C18H33O3-2H]+;296.1972:[C17H30O4-2H]+;297.1923:[C17H30O4-H]+;299.2249:[C17H30O4]+H+ UHFFFAOYSA AHIOKFKBLGHSSV 195.4757381074107 55.053_45.6;57.0694_81.2;59.0497_46.8;69.0695_60.6;71.0844_41.8;83.0492_231.0;83.0851_37.5;85.1007_74.9;87.0434_30.6;97.1009_62.4;101.059_686.8;102.0613_25.0;112.0481_33.1;240.2322_399.6;283.261_40.6;295.213_25.0;296.1972_112.4;297.1923_28.1;299.2249_30.6 19 88 1432 1432_CNP0255397 0.9185296952589888 0.5341160000340639 InChI=1S/C20H38O4/c1-2-3-7-10-16(22)12-13-18-17(19(23)15-20(18)24)11-8-5-4-6-9-14-21/h12-13,16-24H,2-11,14-15H2,1H3 696.0;1144.0;696.0;348.0;348.0;1244.0;896.0;696.0;348.0;348.0;796.0;708.0;696.0;1044.0;908.0;708.0;696.0;796.0;708.0;1160.0;896.0;1056.0;1244.0 2 55.053:[C][C][C][C];57.0694:[C]([C])[C][C];59.0497:[C]([C])[C][O];67.0543:[C]([C][C][C])[C];69.0695:[C]([C][C][C])[C];71.0844:[C]([C])[C][C][C];83.0492:[C]([C])[C]([C]=[C])[O];83.0851:[C]([C][C][C][C])[C];85.1007:[C]([C][C][C])[C][C];87.0434:[C]([C][C][O])([C])[O];95.0851:[C]([C][C][C][C])[C][C];97.1009:[C]([C][C][C][C])[C][C];101.059:[C]1[C][C]([C][C]1[O])[O];102.0613:[C]1[C][C]([C][C]1[O])[O];109.1019:[C]([C])[C][C][C][C][C]=[C];111.0437:[C]1([C])[C][C]([C][C]1[O])[O];112.0481:[C]1([C])[C][C]([C][C]1[O])[O];121.1017:[C]([C])[C][C][C][C][C]=[C][C];240.2322:[C]([C])[C][C][C][C]([C]=[C][C][C][C][C][C][C][C][C])[O];283.261:[C]([C])[C][C][C][C]([C]=[C][C]([C][C][C][C][C][C][C])[C]([C])[O])[O];295.213:[C]([C])[C][C][C]([C]=[C][C]1[C]([C][C][C][C][C][C])[C]([C][C]1[O])[O])[O];297.1923:[C]([C][C][C][C][O])[C][C][C]([C]([C]=[C][C]([C][C][C])[O])[C][O])[C][O];299.2249:[C]([C][C][C][C][O])[C][C][C]1[C]([C]=[C][C]([C][C])[O])[C]([C][C]1[O])[O] 342.277009696 CNP0346696 C20H38O4 55.053:[C4H7]+;57.0694:[C4H9]+;59.0497:[C3H7O]+;67.0543:[C5H9-2H]+;69.0695:[C5H9]+;71.0844:[C5H11]+;83.0492:[C5H8O-H]+;83.0851:[C6H11]+;85.1007:[C6H12]+H+;87.0434:[C4H7O2]+;95.0851:[C7H13-2H]+;97.1009:[C7H13]+;101.059:[C5H8O2]+H+;102.0613:[C5H8O2+H]+H+;109.1019:[C8H13]+;111.0437:[C6H9O2-2H]+;112.0481:[C6H10O2-2H]+;121.1017:[C9H13]+;240.2322:[C16H29O+2H]+H+;283.261:[C18H33O2+H]+H+;295.213:[C18H31O3]+;297.1923:[C17H31O4-2H]+;299.2249:[C17H31O4]+ UHFFFAOYSA PZXLDAYOXMEITH 185.86248823056548 55.053_45.6;57.0694_81.2;59.0497_46.8;67.0543_35.6;69.0695_60.6;71.0844_41.8;83.0492_231.0;83.0851_37.5;85.1007_74.9;87.0434_30.6;95.0851_93.7;97.1009_62.4;101.059_686.8;102.0613_25.0;109.1019_48.1;111.0437_555.7;112.0481_33.1;121.1017_35.0;240.2322_399.6;283.261_40.6;295.213_25.0;297.1923_28.1;299.2249_30.6 23 88 1432 1432_CNP0346696 0.4831223884786289 0.4302057931113827 InChI=1S/C20H38O4/c21-18-14-10-9-12-16-19(22)15-11-7-5-3-1-2-4-6-8-13-17-20(23)24/h2,4,19,21-22H,1,3,5-18H2,(H,23,24) 348.0;696.0;696.0;348.0;796.0;696.0;696.0;696.0;708.0;696.0;696.0;348.0;696.0;696.0;348.0;348.0;696.0;896.0;796.0 2 55.053:[C](=[C])[C][C];57.0694:[C]([C])[C][C];59.0497:[C]([C])[C][O];67.0543:[C](=[C])[C][C][C];69.0695:[C](=[C])[C][C][C];71.0844:[C]([C])[C][C][C];83.0492:[C]([C])[C][C][C]=O;83.0851:[C]([C])=[C][C][C][C];85.1007:[C]([C])[C][C][C][C];87.0434:[C]([C])[C]C(=O)[O];95.0851:[C]([C])=[C][C][C][C][C];97.1009:[C]([C][C])=[C][C][C][C];101.059:[C]([C])[C][C]C(=O)[O];102.0613:[C]([C])[C][C]C(=O)[O];109.1019:[C]([C][C])=[C][C][C][C][C];121.1017:[C]([C][C][C])=[C][C][C][C][C];137.1328:[C]([C][C][C][C])=[C][C][C][C][C];240.2322:[C]([C][C][C][C][C][C][C]([C][C][C][C])[O])=[C][C][C][C];283.261:[C]([C][C][C][C][C][C][C]([C][C][C][C][C][C][O])[O])=[C][C][C][C] 342.27700969599994 CNP0332093 C20H38O4 55.053:[C4H6]+H+;57.0694:[C4H8]+H+;59.0497:[C3H7O]+;67.0543:[C5H8-H]+;69.0695:[C5H8]+H+;71.0844:[C5H10]+H+;83.0492:[C5H7O]+;83.0851:[C6H10]+H+;85.1007:[C6H12]+H+;87.0434:[C4H7O2]+;95.0851:[C7H11]+;97.1009:[C7H12]+H+;101.059:[C5H9O2]+;102.0613:[C5H9O2]+H+;109.1019:[C8H13]+;121.1017:[C9H15-2H]+;137.1328:[C10H17]+;240.2322:[C16H30O+H]+H+;283.261:[C18H35O2]+ UHFFFAOYSA RTOHUYBUWGAMAI 149.70365829480107 55.053_45.6;57.0694_81.2;59.0497_46.8;67.0543_35.6;69.0695_60.6;71.0844_41.8;83.0492_231.0;83.0851_37.5;85.1007_74.9;87.0434_30.6;95.0851_93.7;97.1009_62.4;101.059_686.8;102.0613_25.0;109.1019_48.1;121.1017_35.0;137.1328_40.0;240.2322_399.6;283.261_40.6 19 88 1432 1432_CNP0332093 0.5233658124470839 0.4194403797582069 InChI=1S/C20H38O4/c1-23-19(21)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20(22)24-2/h3-18H2,1-2H3 348.0;796.0;720.0;696.0;1191.0;796.0;696.0;708.0;796.0;696.0;348.0;796.0;348.0;348.0;908.0;908.0 2 55.053:[C]([C])[C][C];57.0694:[C]([C])[C][C];59.0497:[C]([C])O[C];69.0695:[C]([C])[C][C][C];71.0844:[C]([C])[C][C][C];83.0492:[C]([C])[C][C][C]=O;83.0851:[C]([C])[C][C][C][C];85.1007:[C]([C])[C][C][C][C];87.0434:[C]([C])C(=O)O[C];97.1009:[C]([C])[C][C][C][C][C];101.059:[C]([C])[C]C(=O)O[C];102.0613:[C]([C])[C]C(=O)O[C];112.0481:[C]([C])[C][C][C]C(=O)[O];240.2322:[C]([C][C][C][C][C][C][C])[C][C][C][C][C][C][C][C]=O;283.261:[C]([C][C][C][C][C][C][C][C])[C][C][C][C][C][C][C]C(=O)O[C];295.213:[C]([C][C][C][C][C][C][C][C]C(=O)[O])[C][C][C][C][C][C][C][C]=O 342.27700969599994 CNP0374379 C20H38O4 55.053:[C4H8-H]+;57.0694:[C4H8]+H+;59.0497:[C3H5O+H]+H+;69.0695:[C5H10-H]+;71.0844:[C5H10]+H+;83.0492:[C5H7O]+;83.0851:[C6H12-H]+;85.1007:[C6H12]+H+;87.0434:[C4H7O2]+;97.1009:[C7H14-H]+;101.059:[C5H9O2]+;102.0613:[C5H9O2]+H+;112.0481:[C6H10O2-2H]+;240.2322:[C16H29O+2H]+H+;283.261:[C18H35O2]+;295.213:[C18H31O3]+ UHFFFAOYSA ZOXMHKCFDXHCJX 145.95749358053638 55.053_45.6;57.0694_81.2;59.0497_46.8;69.0695_60.6;71.0844_41.8;83.0492_231.0;83.0851_37.5;85.1007_74.9;87.0434_30.6;97.1009_62.4;101.059_686.8;102.0613_25.0;112.0481_33.1;240.2322_399.6;283.261_40.6;295.213_25.0 16 88 1432 1432_CNP0374379 0.7828523115935705 0.2630926221530338 InChI=1S/C20H38O4/c1-19(2,15-17(21)22)13-11-9-7-5-6-8-10-12-14-20(3,4)16-18(23)24/h5-16H2,1-4H3,(H,21,22)(H,23,24) 348.0;796.0;696.0;896.0;896.0;696.0;696.0;708.0;696.0;696.0;696.0;896.0;696.0;348.0;348.0;896.0;896.0 2 55.053:[C]([C])[C][C];57.0694:[C]([C])[C][C];67.0543:C([C])([C])([C])[C];69.0695:C([C])([C])([C])[C];71.0844:[C]([C])[C][C][C];83.0492:[C]([C][C]([C])[C])=O;83.0851:[C]([C])C([C])([C])[C];85.1007:[C]([C])[C][C][C][C];87.0434:C([C][C][C])(=O)[O];95.0851:[C]([C])[C]C([C])([C])[C];97.1009:[C]([C])[C]C([C])([C])[C];101.059:C([C][C]([C])[C])(=O)[O];102.0613:C([C][C]([C])[C])(=O)[O];109.1019:[C]([C])[C][C]C([C])([C])[C];112.0481:[C]([C])[C]([C])[C]C(=O)[O];137.1328:[C]([C])[C][C][C][C]C([C])([C])[C];283.261:[C]([C][C][C][C][C][C]([C])[C])[C][C][C][C]C([C])([C])[C]C(=O)[O] 342.27700969599994 CNP0346711 C20H38O4 55.053:[C4H8-H]+;57.0694:[C4H8]+H+;67.0543:[C5H9-2H]+;69.0695:[C5H9]+;71.0844:[C5H10]+H+;83.0492:[C5H7O]+;83.0851:[C6H11]+;85.1007:[C6H12]+H+;87.0434:[C4H6O2]+H+;95.0851:[C7H13-2H]+;97.1009:[C7H13]+;101.059:[C5H9O2]+;102.0613:[C5H9O2]+H+;109.1019:[C8H15-2H]+;112.0481:[C6H10O2-2H]+;137.1328:[C10H19-2H]+;283.261:[C18H35O2]+ UHFFFAOYSA HYSMCRNFENOHJH 91.55136596797 55.053_45.6;57.0694_81.2;67.0543_35.6;69.0695_60.6;71.0844_41.8;83.0492_231.0;83.0851_37.5;85.1007_74.9;87.0434_30.6;95.0851_93.7;97.1009_62.4;101.059_686.8;102.0613_25.0;109.1019_48.1;112.0481_33.1;137.1328_40.0;283.261_40.6 17 88 1432 1432_CNP0346711 0.602050204782956 1.0 InChI=1S/C18H12O2/c1-15-7-3-4-8-16(2)10-6-12-18(20)14-13-17(19)11-5-9-15/h5-6,9-12H,1-2H3 696.0;843.0;1639.0;696.0;1185.0;1539.0;1044.0;1044.0;696.0;1244.0;1185.0 2 81.0713:[C]([C]=[C][C])=[C][C];91.0535:C(#[C])C([C])=[C][C]=[C];107.0502:[C]([C]=[C][C]=O)=C([C])[C];189.058:C(C#CC([C])=[C])#CC([C])=[C][C]=[C][C]C#[C];191.0396:C(C#C[C]=[C])#CC([C])=[C][C]=[C]C(C#[C])=O;205.0389:C(C#[C])#C[C]=[C][C]=[C]C(C#CC([C]=[C])=O)=O;207.0689:C(C#CC([C])=[C])#CC([C])=[C][C]=[C]C(C#[C])=O;215.0361:C(C#C[C]=[C][C]=[C])#CC([C])=[C][C]=[C]C(C#[C])=O;225.0795:[C]([C]=[C]C(C#CC([C]=[C][C]=[C][C])=O)=O)=C([C])[C];235.0657:C(C#CC([C])=[C])#CC([C])=[C][C]=[C]C(C#C[C]=O)=O;243.0892:C#1C#CC([C])=[C][C]=[C][C]C#CC([C]=[C][C]=C([C])C1)=O 260.083729624 CNP0115810 C18H12O2 81.0713:[C6H6+2H]+H+;91.0535:[C7H6]+H+;107.0502:[C7H6O]+H+;189.058:[C15H10-H]+;191.0396:[C14H7O]+;205.0389:[C14H5O2]+;207.0689:[C15H10O]+H+;215.0361:[C16H9O-2H]+;225.0795:[C15H12O2]+H+;235.0657:[C16H10O2]+H+;243.0892:[C18H12O-H]+ UHFFFAOYSA ACBYMHDZGRHKBL 568.5102773990719 81.0713_323.2;91.0535_540.6;107.0502_434.9;189.058_763.9;191.0396_282.1;205.0389_252.7;207.0689_587.6;215.0361_240.9;225.0795_352.6;235.0657_364.3;243.0892_464.2 11 20 665 665_CNP0115810 0.9861819698063766 0.990159510884717 InChI=1S/C13H12N2O4/c1-14-9(6-16)13(19)15-8(12(14)18)5-7-3-2-4-10(17)11(7)15/h2-5,9,16-17H,6H2,1H3 1224.0;360.0;1325.0;610.0;1324.0;1834.0;1324.0;653.0;2285.0 2 107.0502:[c]1[c][c]c([c]c1[c])[O];189.058:[c]1[c][c]c(c2c1[c]c(C([N][C])=O)n2)[O];191.0396:[c]1[c]c2C(N([C])[C]([C][O])C(n2[c]1)=O)=O;205.0389:c1([c])[c]c([C]=O)n(c1[c][O])C([C][C][O])=O;207.0689:c1([c])[c]c2C(N([C])[C]([C][O])C(n2[c]1)=O)=O;215.0361:[c]1[c][c]c(c2c1[c]c3C([N][C]C(n32)=O)=O)[O];225.0795:[c][c][c]c([c]nC([C]([C][O])N([C])[C]=O)=O)[O];235.0657:c1([c])[c]c2C(N([C])[C]([C][O])C(n2c1[c][O])=O)=O;243.0892:[c]1[c][c]c(c2c1[c]c3C(N([C])[C]([C])C(n32)=O)=O)[O] 260.079706864 CNP0163580 C13H12N2O4 107.0502:[C7H5O+H]+H+;189.058:[C10H8N2O2]+H+;191.0396:[C9H8N2O3-H]+;205.0389:[C10H7NO4]+;207.0689:[C10H9N2O3+H]+H+;215.0361:[C11H6N2O3]+H+;225.0795:[C10H11N2O4+H]+H+;235.0657:[C11H10N2O4]+H+;243.0892:[C13H10N2O3]+H+ UHFFFAOYSA LUNHIKZWTPAWLY 562.9158582023998 107.0502_434.9;189.058_763.9;191.0396_282.1;205.0389_252.7;207.0689_587.6;215.0361_240.9;225.0795_352.6;235.0657_364.3;243.0892_464.2 9 20 665 665_CNP0163580 1.0 0.9888358162711716 InChI=1S/C13H12N2O4/c1-7-12(8(2)16)15(17)13(14-7)9-3-4-10-11(5-9)19-6-18-10/h3-5,17H,6H2,1-2H3 1224.0;222.0;1168.0;1168.0;1572.0;1573.0;1325.0;1068.0;2396.0 2 107.0502:[c]1[c][c][c]c([c]1)O[C];189.058:[c]1[c]c([c][c]c1[O])-c2nc([C])[c]n2[O];191.0396:c1([C])[c]n(c(-[c][c]c2[c]O[C]O2)n1)[O];205.0389:[c]1[c]c([c]c2c1O[C]O2)-[c]n([c][C]=O)[O];207.0689:[c]1[c]c([c]c2c1O[C]O2)-c(n[c][C])n[O];215.0361:[c]1[c]c([c][c]c1[O])-c2n[c]c(C([C])=O)n2[O];225.0795:c1([C])c(C([C])=O)n(c(-[c][c][c]O[C][O])n1)[O];235.0657:c1([C])c(C([C])=O)n(c(-[c][c]c2[c]O[C]O2)n1)[O];243.0892:[c]1[c]c([c]c2c1O[C]O2)-c3nc([C])c(C([C])=O)n3 260.079706864 CNP0140697 C13H12N2O4 107.0502:[C7H5O+H]+H+;189.058:[C10H7N2O2+H]+H+;191.0396:[C9H7N2O3]+;205.0389:[C10H6NO4]+H+;207.0689:[C10H9N2O3+H]+H+;215.0361:[C11H7N2O3]+;225.0795:[C10H10N2O4+2H]+H+;235.0657:[C11H10N2O4]+H+;243.0892:[C13H10N2O3]+H+ UHFFFAOYSA OLRAEOMDHLXEII 562.1633242104615 107.0502_434.9;189.058_763.9;191.0396_282.1;205.0389_252.7;207.0689_587.6;215.0361_240.9;225.0795_352.6;235.0657_364.3;243.0892_464.2 9 20 665 665_CNP0140697 0.9959469465940353 0.9851257660941536 InChI=1S/C12H17ClO4/c1-11(2,16)5-4-7-6-8(14)12(3,17)10(13)9(7)15/h4-6,9-10,15-17H,1-3H3 1508.0;360.0;1420.0;1156.0;1420.0;696.0;1508.0;1508.0;796.0;720.0 2 81.0713:[C](=[C][C])[C]([C])[C];91.0535:[C](=[C][C]=[C])[C]([C])[C];107.0502:[C](=[C][C][C])C([C])([C])[O];189.058:[C](=[C]C(=[C])[C]([C]Cl)[O])C([C])([C])[O];191.0396:[C]=[C][C][C]([C](C([C])([C]=O)[O])Cl)[O];207.0689:[C](=[C][C][C]([C]([C]([C])[O])Cl)[O])[C]([C])[O];215.0361:[C](=[C]C(=[C][C]=O)[C]([C]Cl)[O])C([C])([C])[O];225.0795:[C](=[C]C1=[C]C(C([C])([C]([C]1)Cl)[O])=O)[C]([C])[C];235.0657:[C](=[C][C][C]([C](C([C])([C]=O)[O])Cl)[O])[C]([C])[O];243.0892:[C](=[C]C1=[C]C(C([C])([C]([C]1)Cl)[O])=O)C([C])([C])[O] 260.08153670400003 CNP0171870 C12H17ClO4 81.0713:[C6H7+H]+H+;91.0535:[C7H8-H]+;107.0502:[C7H8O-H]+;189.058:[C9H13ClO2]+H+;191.0396:[C8H9ClO3+2H]+H+;207.0689:[C9H13ClO3+2H]+H+;215.0361:[C10H13ClO3-H]+;225.0795:[C12H13ClO2]+H+;235.0657:[C10H13ClO4+2H]+H+;243.0892:[C12H15ClO3]+H+ UHFFFAOYSA BEHCJZAKUQKRSB 560.0541225551605 81.0713_323.2;91.0535_540.6;107.0502_434.9;189.058_763.9;191.0396_282.1;207.0689_587.6;215.0361_240.9;225.0795_352.6;235.0657_364.3;243.0892_464.2 10 20 665 665_CNP0171870 0.9923653591822654 0.9694935284896008 InChI=1S/C13H12N2O4/c1-19-11(16)7-15-13(18)10-6-14-12(17)9-5-3-2-4-8(9)10/h2-6H,7H2,1H3,(H,14,17)(H,15,18) 1224.0;360.0;1772.0;1325.0;405.0;1584.0;2649.0;2067.0;1584.0;2648.0 2 91.0535:[c]1[c][c]c([c][c]1)[c];107.0502:[c]1[c][c][c]c([c]1)[c][O];189.058:[c]1[c][c]c2c([c]1)c(n[c]c2C(=[N])[O])[O];191.0396:[c]1[c]c([c]n[c]1)C(=N[C]C(=O)O[C])[O];205.0389:[c]([c])c([c][c]C(=N[C]C(=O)O[C])[O])[c][O];207.0689:c1([c])[c]c(n[c]c1C(=N[C][C]O[C])[O])[O];215.0361:[c]([c])c1c([c])c([c]nc1[O])C(=N[C][C]=O)[O];225.0795:[c]([c])[c]c(n[c][c]C(=N[C]C(=O)O[C])[O])[O];235.0657:[c]([c])c1[c]c([c]nc1[O])C(=N[C]C(=O)O[C])[O];243.0892:[c]1[c][c]c2c([c]1)[c]n[c]c2C(=N[C]C(=O)O[C])[O] 260.079706864 CNP0323820 C13H12N2O4 91.0535:[C7H4+2H]+H+;107.0502:[C7H5O+H]+H+;189.058:[C10H7N2O2+H]+H+;191.0396:[C9H6N2O3]+H+;205.0389:[C10H9NO4-2H]+;207.0689:[C10H9N2O3+H]+H+;215.0361:[C11H7N2O3]+;225.0795:[C10H10N2O4+2H]+H+;235.0657:[C11H10N2O4]+H+;243.0892:[C13H10N2O3]+H+ UHFFFAOYSA WDOQFYMDUFBFRA 551.167034818228 91.0535_540.6;107.0502_434.9;189.058_763.9;191.0396_282.1;205.0389_252.7;207.0689_587.6;215.0361_240.9;225.0795_352.6;235.0657_364.3;243.0892_464.2 10 20 665 665_CNP0323820 0.9869810990758264 0.9576423329339934 InChI=1S/C10H13FN2O5/c1-4-2-13(10(17)12-8(4)16)9-6(11)7(15)5(3-14)18-9/h2,5-7,9,14-15H,3H2,1H3,(H,12,16,17) 1060.0;360.0;1268.0;708.0;1785.0;918.0;1573.0;796.0;720.0 2 91.0535:[C]([C])[C]([C]F)[O];107.0502:[C]([C][O])[C]([C]F)[O];189.058:[C]1([C])[C]([C]([C](n([c])c([n])=O)O1)F)[O];191.0396:[C]1([C][O])[C]([C]([C](nc([n])=O)O1)F)[O];207.0689:[C]([C][O])[C]([C]([C]nc(n[c][O])=O)F)[O];215.0361:[c]1[c]n([C]2[C]([C]([C]O2)[O])F)c(nc1[O])=O;225.0795:c1([C])[c]n([C]2[C]([C][C]([C])O2)F)c(nc1[O])=O;235.0657:[C]1([C][O])[C]([C]([C](n([c])c(n[c][O])=O)O1)F)[O];243.0892:c1([C])[c]n([C]2[C]([C]([C]([C])O2)[O])F)c(nc1[O])=O 260.080849736 CNP0074373 C10H13FN2O5 91.0535:[C4H5FO+2H]+H+;107.0502:[C4H7FO2]+H+;189.058:[C7H7FN2O3+2H]+H+;191.0396:[C6H8FN2O4]+;207.0689:[C7H9FN2O4+2H]+H+;215.0361:[C8H6FN2O4+H]+H+;225.0795:[C10H9FN2O3]+H+;235.0657:[C8H10FN2O5+H]+H+;243.0892:[C10H11FN2O4]+H+ UHFFFAOYSA GBBJCSTXCAQSSJ 544.429508345399 91.0535_540.6;107.0502_434.9;189.058_763.9;191.0396_282.1;207.0689_587.6;215.0361_240.9;225.0795_352.6;235.0657_364.3;243.0892_464.2 9 20 665 665_CNP0074373 0.9748359527284622 0.909011233170236 InChI=1S/C13H12N2O4/c16-12(17)9-5-7-6-3-1-2-4-8(6)14-10(7)11(15-9)13(18)19/h1-4,9,11,14-15H,5H2,(H,16,17)(H,18,19) 1224.0;360.0;2184.0;653.0;1584.0;1934.0;2067.0;1684.0;2284.0 2 91.0535:[c]([c][c][c][c][C])[c];189.058:[c]1[c][c]c2[c]c([C](C(=O)[O])[N])nc2[c]1;191.0396:c12[C][C]([C]=O)[N][C](c1n[c][c]2)C(=O)[O];205.0389:c1([c])c([C][C]C(=O)[O])c([C]C(=O)[O])n[c]1;207.0689:c1([c])c2[C][C]([C][O])[N][C](c2n[c]1)C(=O)[O];215.0361:[c]([c])c1[c]c2[C][C]([C]=O)[N][C](c2n1)C(=O)[O];225.0795:[c]([c])[c][c]n[c][C](C(=O)[O])[N][C]([C])C(=O)[O];235.0657:[c]([c])c1[c]c2[C][C](C(=O)[O])[N][C](c2n1)C(=O)[O];243.0892:[c]1[c][c]c2c3[C][C]([C]=O)[N][C](c3nc2[c]1)C(=O)[O] 260.079706864 CNP0003318 C13H12N2O4 91.0535:[C7H6]+H+;189.058:[C10H8N2O2]+H+;191.0396:[C9H6N2O3]+H+;205.0389:[C10H8NO4-H]+;207.0689:[C10H9N2O3+H]+H+;215.0361:[C11H8N2O3-H]+;225.0795:[C10H11N2O4+H]+H+;235.0657:[C11H10N2O4]+H+;243.0892:[C13H10N2O3]+H+ UHFFFAOYSA ZWMZDKZTZLGVRQ 516.7822283284834 91.0535_540.6;189.058_763.9;191.0396_282.1;205.0389_252.7;207.0689_587.6;215.0361_240.9;225.0795_352.6;235.0657_364.3;243.0892_464.2 9 20 665 665_CNP0003318 0.979058390118835 0.8791669982652561 InChI=1S/C13H12N2O4/c1-2-15-11(16)7-10(12(15)17)14-9-6-4-3-5-8(9)13(18)19/h3-7,14H,2H2,1H3,(H,18,19) 1224.0;360.0;1148.0;853.0;1222.0;1834.0;1465.0;765.0 2 107.0502:[c]1[c][c]c([c][c]1)[C][O];189.058:[c]1[c][c][c]c([c]1)[N]C2=[C]C([N]C2=O)=O;191.0396:[c]1[c][c]c(c([c]1)[N][C]C([N])=O)C(=O)[O];205.0389:[c]([c])c(c([c])C(=O)[O])[N]C(=[C][C]=O)[C]=O;207.0689:[c]1[c][c]c(c([c]1)[N][C]C([N][C])=O)C(=O)[O];215.0361:[c]1[c][c]c(c([c]1)[N]C2=[C]C([N]C2=O)=O)[C]=O;235.0657:[C]([C])N1C([C]=C(C1=O)[N]c([c][c])[c]C(=O)[O])=O;243.0892:[C]([C])N1C([C]=C(C1=O)[N]c2[c][c][c][c]c2[C]=O)=O 260.079706864 CNP0245281 C13H12N2O4 107.0502:[C7H5O+H]+H+;189.058:[C10H6N2O2+2H]+H+;191.0396:[C9H6N2O3]+H+;205.0389:[C10H6NO4]+H+;207.0689:[C10H8N2O3+2H]+H+;215.0361:[C11H5N2O3+H]+H+;235.0657:[C11H10N2O4]+H+;243.0892:[C13H10N2O3]+H+ UHFFFAOYSA BLGVCBFVQUNUPM 499.8154740638901 107.0502_434.9;189.058_763.9;191.0396_282.1;205.0389_252.7;207.0689_587.6;215.0361_240.9;235.0657_364.3;243.0892_464.2 8 20 665 665_CNP0245281 0.9323855084381365 0.8430716430284426 InChI=1S/C13H12N2O4/c1-19-11-7-3-5-9-13(11)15(18)8-4-2-6-10(16)12(8)14(9)17/h2-7,14-16H,1H3 1224.0;360.0;610.0;1784.0;1224.0;1324.0;1584.0;2341.0 2 107.0502:[c]1[c][c]c([c][c]1)O[C];189.058:[c]([c])c1[c][N](c2[c][c][c][c]c2[N]1=O)=O;191.0396:[c]1[c][c]c(c2c1[N]([c]c([c])[N]2=O)=O)[O];207.0689:[c]1[c][c]c(c2c1[N]([c]c([c])[N]2=O)=O)O[C];215.0361:[c]1[c][c][c]c2c1[N](c(c([c])[N]2=O)c([c])[O])=O;225.0795:[c]1[c][c]c(c(c1[N]([c]c([c])[O])=O)N=O)O[C];235.0657:[c]1[c][c]c(c2c1[N](c(c([c])[N]2=O)[c][O])=O)O[C];243.0892:[c]1[c][c][c]c2c1[N](c3c([c][c][c]c3O[C])[N]2=O)=O 260.079706864 CNP0085926 C13H12N2O4 107.0502:[C7H6O]+H+;189.058:[C10H6N2O2+2H]+H+;191.0396:[C9H7N2O3]+;207.0689:[C10H9N2O3+H]+H+;215.0361:[C11H7N2O3]+;225.0795:[C10H10N2O4+2H]+H+;235.0657:[C11H10N2O4]+H+;243.0892:[C13H10N2O3]+H+ UHFFFAOYSA SZOZKSKLJQUPIE 479.29489364539126 107.0502_434.9;189.058_763.9;191.0396_282.1;207.0689_587.6;215.0361_240.9;225.0795_352.6;235.0657_364.3;243.0892_464.2 8 20 665 665_CNP0085926 0.9044203553966712 0.8385633248735056 InChI=1S/C13H12N2O4/c1-17-11-7-4-6-19-12(7)13(18-2)10(16)9(11)8-3-5-14-15-8/h3-6,16H,1-2H3,(H,14,15) 1225.0;360.0;1224.0;1585.0;1225.0;1325.0;720.0 2 189.058:[c]1[c]c(-[c]c(c2[c][c]o[c]2)O[C])nn1;191.0396:[c]1[c]c2c(c(-[c])c(c(c2o1)O[C])[O])[O];205.0389:[c]1[c]c2c(c(-[c])c(c(c2o1)O[C])[O])O[C];207.0689:[c]1[c]c2c(c(-[c])c(c(c2o1)O[C])[O])O[C];215.0361:[c]1[c]c(-c2c(c(c3c([c][c]o3)[c]2)[O])[O])nn1;235.0657:[c]1[c]c2c(c(-[c]n[n])c(c(c2o1)O[C])[O])O[C];243.0892:[c]1[c]c(-c2[c]c(c3c([c][c]o3)c2O[C])O[C])nn1 260.079706864 CNP0394116 C13H12N2O4 189.058:[C10H8N2O2]+H+;191.0396:[C10H6O4]+H+;205.0389:[C11H9O4]+;207.0689:[C11H9O4+H]+H+;215.0361:[C11H6N2O3]+H+;235.0657:[C11H10N2O4]+H+;243.0892:[C13H10N2O3]+H+ UHFFFAOYSA CFVHKJWMIKHIFD 476.7318684405248 189.058_763.9;191.0396_282.1;205.0389_252.7;207.0689_587.6;215.0361_240.9;235.0657_364.3;243.0892_464.2 7 20 665 665_CNP0394116 0.9154579951483102 0.7862908651246167 InChI=1S/C13H12N2O4/c1-8(16)15-7-11(6-12(15)17)14-10-4-2-9(3-5-10)13(18)19/h2-6,14H,7H2,1H3,(H,18,19) 1224.0;360.0;1148.0;958.0;1529.0;1465.0;1201.0 2 107.0502:[c]1[c]c([c][c][c]1)[C][O];189.058:[c]1[c]c([c][c]c1[N]C(=[C])[C][N])C([O])=O;191.0396:[c]([c][c]C([O])=O)[c][N]C1=[C]C([N][C]1)=O;207.0689:[c]1[c]c([c][c]c1[N][C][C][N][C]=O)C([O])=O;215.0361:[c]1[c]c([c][c]c1[N]C(=[C])[C][N][C]=O)C([O])=O;235.0657:[c]([c][c]C([O])=O)[c][N]C1=[C]C(N([C]1)C([C])=O)=O;243.0892:[c]1[c]c([c][c]c1[N]C2=[C]C(N([C]2)C([C])=O)=O)[C]=O 260.079706864 CNP0388815 C13H12N2O4 107.0502:[C7H5O+H]+H+;189.058:[C10H9N2O2]+;191.0396:[C9H7N2O3]+;207.0689:[C10H8N2O3+2H]+H+;215.0361:[C11H9N2O3-2H]+;235.0657:[C11H10N2O4]+H+;243.0892:[C13H10N2O3]+H+ UHFFFAOYSA CFQNVWMGRSDECS 447.0144378483521 107.0502_434.9;189.058_763.9;191.0396_282.1;207.0689_587.6;215.0361_240.9;235.0657_364.3;243.0892_464.2 7 20 665 665_CNP0388815 0.8799178560988621 0.7724705998015851 InChI=1S/C18H12O2/c1-10-6-7-11-8-15-16(9-14(10)11)18(20)13-5-3-2-4-12(13)17(15)19/h2-6,8-9H,7H2,1H3 1060.0;843.0;2284.0;1224.0;2020.0;1439.0;796.0;1639.0;1244.0;2020.0 2 81.0713:[C][C]=C([C])[c][c];91.0535:[C]1[C]=C([C])c([c])[c]1;107.0502:C([C])(=[C])[c][c][c][C]=O;191.0396:[c]1[c][c]c2c([c]1)C(c3[c][c][c][c]c3[C]2)=O;205.0389:[c]1[c][c]c2c([c]1)C(c3[c][c][c][c]c3C2=O)=O;207.0689:[c]1[c][c]c2c([c]1)C(c3[c][c]c([C])[c]c3[C]2)=O;215.0361:[c]1[c][c][c]c([c]1)C(c2[c]c3[C]=[C][C]c3[c][c]2)=O;225.0795:[c]1[c][c]c(c([c]1)C([c][c][c]C([C])=[C][C])=O)[C]=O;235.0657:[c]1[c][c]c2c([c]1)C(c3[c]c([C][C])[c][c]c3C2=O)=O;243.0892:[c]1[c][c]c2c([c]1)C(c3[c]c4C([C])=[C][C]c4[c]c3[C]2)=O 260.083729624 CNP0310452 C18H12O2 81.0713:[C6H7+H]+H+;91.0535:[C7H7]+;107.0502:[C7H5O+H]+H+;191.0396:[C14H6O]+H+;205.0389:[C14H6O2-H]+;207.0689:[C15H8O+2H]+H+;215.0361:[C16H9O-2H]+;225.0795:[C15H11O2+H]+H+;235.0657:[C16H9O2+H]+H+;243.0892:[C18H12O-H]+ UHFFFAOYSA CIUOHKFZFYOHEO 439.1574749758266 81.0713_323.2;91.0535_540.6;107.0502_434.9;191.0396_282.1;205.0389_252.7;207.0689_587.6;215.0361_240.9;225.0795_352.6;235.0657_364.3;243.0892_464.2 10 20 665 665_CNP0310452 0.8763310407077053 0.7256409983715397 InChI=1S/C10H16N2O4S/c1-17-5-4-7(10(15)16)12-9(14)6-2-3-8(13)11-6/h6-7H,2-5H2,1H3,(H,11,13)(H,12,14)(H,15,16) 360.0;853.0;653.0;1433.0;1056.0;720.0 2 91.0535:[C]([C][C])S[C];189.058:[C]([C][C](C(=O)[O])N=C([C])[O])S[C];191.0396:[C]([C][C](C(=O)[O])N=C([C][N])[O])[S];215.0361:[C]([C][C](C(=O)[O])N=C([C]N=[C])[O])S[C];225.0795:[C]1[C][C]([C]=N[C]([C][C]S[C])C(=O)[O])N=[C]1;243.0892:[C]1[C][C](C(=N[C]([C][C]S[C])C(=O)[O])[O])N=[C]1 260.083077992 CNP0366156 C10H16N2O4S 91.0535:[C4H8S+2H]+H+;189.058:[C7H11NO3S]+;191.0396:[C6H8N2O3S+2H]+H+;215.0361:[C8H10N2O3S]+H+;225.0795:[C10H12N2O2S]+H+;243.0892:[C10H14N2O3S]+H+ UHFFFAOYSA FKWGLFXEKQAERS 412.5343652763436 91.0535_540.6;189.058_763.9;191.0396_282.1;215.0361_240.9;225.0795_352.6;243.0892_464.2 6 20 665 665_CNP0366156 0.8508289272965777 0.7156469001268736 InChI=1S/C11H11F3N2O2/c1-6-3-4-8(7(2)5-6)15-10(18)16-9(17)11(12,13)14/h3-5H,1-2H3,(H2,15,16,17,18) 1224.0;584.0;1224.0;653.0;1708.0;1684.0;1584.0;944.0 2 81.0713:c([C])([c])[c][c][C];91.0535:[c]1[c][c][c]c([C])[c]1;189.058:[c]([C])c([c])N=C(N=C([C](F)F)[O])[O];191.0396:[c]([C])c([c])N=C(N=[C]C(F)(F)F)[O];215.0361:[c]([c])c(c([C])[c])N=C(N=[C]C(F)(F)F)[O];225.0795:[c]1[c]c([C])[c]c([C])c1N=C(N=[C][C](F)F)[O];235.0657:[c]([C])[c]c([C])[c]N=C(N=C(C(F)(F)F)[O])[O];243.0892:[c]1[c]c([C])[c]c([C])c1N=C(N=C([C](F)F)[O])[O] 260.077262252 CNP0258640 C11H11F3N2O2 81.0713:[C6H8]+H+;91.0535:[C7H6]+H+;189.058:[C7H6F2N2O2]+H+;191.0396:[C7H4F3N2O+H]+H+;215.0361:[C9H6F3N2O]+;225.0795:[C11H9F2N2O+H]+H+;235.0657:[C9H9F3N2O2]+H+;243.0892:[C11H11F2N2O2+H]+H+ UHFFFAOYSA XLAMKVLDKLXMSS 406.8526177109149 81.0713_323.2;91.0535_540.6;189.058_763.9;191.0396_282.1;215.0361_240.9;225.0795_352.6;235.0657_364.3;243.0892_464.2 8 20 665 665_CNP0258640 0.8337844507162208 0.70679910545834 InChI=1S/C10H16N2O4S/c13-8(14)4-2-1-3-7-9-6(5-17(7)16)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15) 1025.0;360.0;448.0;720.0 2 189.058:[C]([C])[C]1[C]2[C]([C]S1=O)N=C([N]2)[O];225.0795:[C]([C][C][C]1[C]2[C]([C]S1=O)N=[C][N]2)[C][C]=O;235.0657:[C]([C][C][C]([C][N]C(=[N])[O])[S]=O)[C]C(=O)[O];243.0892:[C]([C][C][C]1[C]2[C]([C]S1=O)N=C([N]2)[O])[C][C]=O 260.083077992 CNP0164352 C10H16N2O4S 189.058:[C7H11N2O2S+H]+H+;225.0795:[C10H12N2O2S]+H+;235.0657:[C8H13N2O4S+H]+H+;243.0892:[C10H14N2O3S]+H+ UHFFFAOYSA KCSKCIQYNAOBNQ 401.8225555095368 189.058_763.9;225.0795_352.6;235.0657_364.3;243.0892_464.2 4 20 665 665_CNP0164352 0.8306483899411226 0.70679910545834 InChI=1S/C10H16N2O4S/c13-8(14)4-2-1-3-7-10(16)6(5-17-7)11-9(15)12-10/h6-7,16H,1-5H2,(H,13,14)(H2,11,12,15) 1025.0;360.0;448.0;720.0 2 189.058:[C]([C])[C]1C2([C]([C]S1)N=C([N]2)[O])[O];225.0795:[C]([C][C][C]1C2([C]([C]S1)N=[C][N]2)[O])[C][C]=O;235.0657:[C]([C][C][C]([C]([N]C(=[N])[O])[O])[S])[C]C(=O)[O];243.0892:[C]([C][C][C]1C2([C]([C]S1)N=C([N]2)[O])[O])[C][C]=O 260.083077992 CNP0364178 C10H16N2O4S 189.058:[C7H11N2O2S+H]+H+;225.0795:[C10H12N2O2S]+H+;235.0657:[C8H13N2O4S+H]+H+;243.0892:[C10H14N2O3S]+H+ UHFFFAOYSA JGIJPQOHFHIFJA 401.8225555095368 189.058_763.9;225.0795_352.6;235.0657_364.3;243.0892_464.2 4 20 665 665_CNP0364178 0.8305852388399341 0.508549112568416 InChI=1S/C18H12O2/c19-17(14-8-2-1-3-9-14)18(20)16-12-6-10-13-7-4-5-11-15(13)16/h1-12H 1224.0;843.0;1191.0;448.0;2067.0;2067.0 2 91.0535:[c]1[c][c][c]c([c]1)[C];107.0502:[c]1[c][c][c]c([c]1)[C]=O;191.0396:[c]1[c][c]c2[c][c][c]c(c2[c]1)C([C][c][c])=O;207.0689:[c]1[c][c]c2[c][c][c]c(c2[c]1)C([C][c][c][c])=O;235.0657:[c]1[c][c]c2[c][c][c]c(c2[c]1)C(C(c([c][c])[c])=O)=O;243.0892:[c]1[c][c][c]c([c]1)[C]C(c2[c][c][c]c3[c][c][c][c]c32)=O 260.083729624 CNP0046427 C18H12O2 91.0535:[C7H5+H]+H+;107.0502:[C7H5O+H]+H+;191.0396:[C14H8O-H]+;207.0689:[C15H9O+H]+H+;235.0657:[C16H10O2]+H+;243.0892:[C18H12O-H]+ UHFFFAOYSA TWEUELVHXATZHE 289.115397057322 91.0535_540.6;107.0502_434.9;191.0396_282.1;207.0689_587.6;235.0657_364.3;243.0892_464.2 6 20 665 665_CNP0046427 0.7236161076337935 1.0 InChI=1S/C15H25N5O4/c1-4-18(5-2)6-7-20-14(23)12-13(17(3)15(20)24)16-10-19(12)8-11(22)9-21/h10-11,21-22H,4-9H2,1-3H3/p+1 710.0;970.0;865.0;970.0;1326.0;1070.0;1170.0;448.0;915.0;610.0;710.0;1015.0;1630.0;1530.0;1058.0;753.0 2 91.0538:[C]([C][n])([C][O])[O];95.0176:[c]1c(c=O)n[c][n+]1;101.0601:[C]([C])nc(n[C])=O;129.0538:[C]([C]n[c]c=O)([C][O])[O];137.0274:[C]([C]n1[c][n+][c]c1c=O)[O];181.0838:c12c(c(n([C])c(n1[C])=O)=O)n[c][n+]2;197.079:[C]([C]n1[c][n+]c(c1c=O)n[C])([C][O])[O];209.0814:[C]([C]n1[c][n+]c(c1c=O)n([C])c=O)([C])[O];225.1113:[C]([C]n1[c][n+]c2c1c(nc(n2[C])=O)=O)([C])[O];295.1943:[C]([C])N([C][C])[C][C]nc(c1c([n+][c]n1[C][C]([C])[O])n[C])=O;296.1997:[C]([C])N([C][C])[C][C]nc(c1c([n+][c]n1[C][C]([C])[O])n[C])=O;297.2262:[C]([C])N([C][C])[C][C]nc(c1c([n+][c]n1[C][C]([C])[O])n[C])=O;310.175:[C]([C])N([C][C])[C][C]n1c(c2c([n+][c]n2[C][C][O])n([C])c1=O)=O;313.205:[C]([C])N([C][C])[C][C]nc(c1c([n+][c]n1[C][C]([C][O])[O])n[C])=O;314.2084:[C]([C])N([C][C])[C][C]nc(c1c([n+][c]n1[C][C]([C][O])[O])n[C])=O;315.2125:[C]([C])N([C][C])[C][C]n(c([c]n([C][C]([C][O])[O])[c])=O)c(n[C])=O 340.19793073209 CNP0061399 C15H26N5O4+ 91.0538:[C3H7NO2+H]+H+;95.0176:[C4H2N2O]+H+;101.0601:[C4H7N2O+H]+H+;129.0538:[C5H7NO3]+;137.0274:[C6H6N2O2-H]+;181.0838:[C7H7N4O2+H]+H+;197.079:[C8H12N3O3-H]+;209.0814:[C9H10N3O3]+H+;225.1113:[C9H10N4O3+2H]+H+;295.1943:[C14H24N5O2]+H+;296.1997:[C14H24N5O2+H]+H+;297.2262:[C14H24N5O2+2H]+H+;310.175:[C14H22N5O3+H]+H+;313.205:[C14H26N5O3]+H+;314.2084:[C14H26N5O3+H]+H+;315.2125:[C14H25N4O4+H]+H+ UHFFFAOYSA MTIAAZFBFDTPDE 321.34397353450083 91.0538_81.4;95.0176_37.0;101.0601_66.6;129.0538_92.5;137.0274_17.0;181.0838_21.8;197.079_81.4;209.0814_21.8;225.1113_15.9;295.1943_188.7;296.1997_19.2;297.2262_55.5;310.175_16.3;313.205_592.0;314.2084_85.1;315.2125_17.8 16 52 1436 1436_CNP0061399 1.0 0.8508968496252363 InChI=1S/C18H24N6O/c25-18(15-7-1-2-9-17(15)24-13-20-21-22-24)19-12-14-6-5-11-23-10-4-3-8-16(14)23/h1-2,7,9,13-14,16H,3-6,8,10-12H2,(H,19,25) 753.0;1056.0;1256.0;653.0;1056.0;1058.0;2242.0;1178.0;1278.0;1570.0;1714.0;696.0;818.0;918.0;1122.0;1366.0;1058.0;696.0;1529.0;448.0;765.0 2 41.0383:[C]([C])[C];57.0692:[C]([C][C])[C];71.0845:[C]([C][C])[C][C];77.0081:[c]([c])[c]-n[c][n];93.0685:[c]1[c][c][c]c([c]1)-[n];98.1054:[C]1[C][C][C]N([C]1)[C];123.0807:[C]1[C][C][N][C]([C])[C]1[C][N];123.1032:[C]1[C][C][N][C]([C][C])[C]1[C];126.1341:[C]1[C][C][C]N([C]1)[C][C][C];137.0274:[c]([c]C(=[N])[O])-n1[c]nnn1;147.0652:[c]1[c][c][c]c([c]1)-n2[c]nnn2;169.0466:[c]1[c][c]c(c([c]1)-n2[c]nnn2)[C]=[N];197.079:[c]1[c][c]c(c([c]1)-n2[c]nnn2)[C]=N[C][C];209.0814:[c]1[c][c]c(c([c]1)-n2[c]nnn2)[C]=N[C][C][C];225.1113:[c]1[c][c]c(c([c]1)-n2[c]nnn2)[C]=N[C][C][C][C];295.1943:[c]1[c][c]c(c([c]1)-n[c][n])[C]=N[C][C]2[C][C][C]N3[C][C][C][C][C]23;296.1997:[c]1[c][c]c(c([c]1)-n[c][n])[C]=N[C][C]2[C][C][C]N3[C][C][C][C][C]23;310.175:[c]1[c][c]c(c([c]1)-n([c][n])[n])C(=N[C][C]2[C][C][C]N([C][C])[C]2[C])[O];313.205:[c]1[c][c]c(c([c]1)-n[c][n])C(=N[C][C]2[C][C][C]N3[C][C][C][C][C]23)[O];314.2084:[c]1[c][c]c(c([c]1)-n[c][n])C(=N[C][C]2[C][C][C]N3[C][C][C][C][C]23)[O];315.2125:[c]1[c][c]c(c([c]1)-nn[n])C(=N[C][C]2[C][C][C]N3[C][C][C][C][C]23)[O] 340.20115938800006 CNP0257007 C18H24N6O 41.0383:[C3H6-H]+;57.0692:[C4H8]+H+;71.0845:[C5H9+H]+H+;77.0081:[C4H3N2-2H]+;93.0685:[C6H4N+2H]+H+;98.1054:[C6H11N]+H+;123.0807:[C7H12N2-H]+;123.1032:[C8H14N-H]+;126.1341:[C8H15N]+H+;137.0274:[C4H2N5O]+H+;147.0652:[C7H5N4+H]+H+;169.0466:[C8H4N5-H]+;197.079:[C10H7N5]+;209.0814:[C11H9N5-2H]+;225.1113:[C12H11N5]+;295.1943:[C18H22N4]+H+;296.1997:[C18H22N4+H]+H+;310.175:[C17H22N5O-2H]+;313.205:[C18H24N4O]+H+;314.2084:[C18H24N4O+H]+H+;315.2125:[C17H23N5O+H]+H+ UHFFFAOYSA XKWMAKMKQZZNTL 273.43057472656204 41.0383_23.3;57.0692_32.9;71.0845_24.4;77.0081_29.2;93.0685_17.8;98.1054_15.5;123.0807_18.1;123.1032_19.2;126.1341_14.8;137.0274_17.0;147.0652_74.0;169.0466_22.9;197.079_81.4;209.0814_21.8;225.1113_15.9;295.1943_188.7;296.1997_19.2;310.175_16.3;313.205_592.0;314.2084_85.1;315.2125_17.8 21 52 1436 1436_CNP0257007 0.9280189442855316 0.8008705835882083 InChI=1S/C17H28N2O5/c1-3-6-12(16(21)22)18-10(2)15(20)19-13-8-5-4-7-11(13)9-14(19)17(23)24/h10-14,18H,3-9H2,1-2H3,(H,21,22)(H,23,24) 796.0;1201.0;653.0;653.0;1101.0;753.0;908.0;348.0;1144.0;448.0;908.0;696.0;1639.0;305.0;958.0;1406.0;653.0;853.0;653.0;1101.0 2 41.0383:[C]([C])[C];57.0692:[C]([C])[C][C];71.0845:[C]([C][C])[C][C];81.0699:[C]1[C][C][C][C][C]1;85.1011:[C]([C][C][C][C])[C];98.1054:[C]([C])[C][C][N][C][C];101.0601:[C]([C])[C][C]C(=O)[O];109.1008:[C]1[C][C][C]([C][C])[C][C]1;111.0433:[C]([C])([C][C]C(=O)[O])[C];123.1032:[C]1[C][C][C]2[C][C][N][C]2[C]1;126.1341:[C]1[C][C][C]2[C][C][N][C]2[C]1;129.0538:[C]([C])([C]=O)[N][C]C(=O)[O];181.0838:[C]([C])C(N1[C][C]([C])[C][C]1C(=O)[O])=O;209.0814:[C]([C])[C]1[C][C][C](C(=O)[O])N1C([C]([C])[N])=O;225.1113:[C]1[C][C][C]2[C][C](C(=O)[O])N([C]2[C]1)C([C][N])=O;279.2181:[C]([C])[C][C][N][C]([C])C(N1[C]2[C][C][C][C][C]2[C][C]1[C]=O)=O;295.1943:[C]([C])[C][C][N][C]([C])C(N1[C]2[C][C][C][C][C]2[C][C]1C(=O)[O])=O;296.1997:[C]([C])[C][C][N][C]([C])C(N1[C]2[C][C][C][C][C]2[C][C]1C(=O)[O])=O;310.175:[C]1[C][C][C]2[C][C](C(=O)[O])N([C]2[C]1)C([C]([C])[N][C]([C][C])[C]=O)=O;313.205:[C]([C])[C][C](C(=O)[O])[N][C]([C])[C]N1[C]([C][C])[C]([C])[C][C]1C(=O)[O] 340.199821996 CNP0383397 C17H28N2O5 41.0383:[C3H6-H]+;57.0692:[C4H8]+H+;71.0845:[C5H9+H]+H+;81.0699:[C6H10-H]+;85.1011:[C6H11+H]+H+;98.1054:[C6H12N]+;101.0601:[C5H9O2]+;109.1008:[C8H13]+;111.0433:[C6H8O2-H]+;123.1032:[C8H13N]+;126.1341:[C8H13N+2H]+H+;129.0538:[C5H7NO3]+;181.0838:[C9H12NO3-H]+;209.0814:[C10H15N2O3-2H]+;225.1113:[C11H16N2O3]+H+;279.2181:[C16H24N2O2+2H]+H+;295.1943:[C16H26N2O3]+H+;296.1997:[C16H26N2O3+H]+H+;310.175:[C16H23N2O4+2H]+H+;313.205:[C16H26N2O4+2H]+H+ UHFFFAOYSA ODAIHABQVKJNIY 257.35493561712946 41.0383_23.3;57.0692_32.9;71.0845_24.4;81.0699_24.1;85.1011_48.1;98.1054_15.5;101.0601_66.6;109.1008_20.4;111.0433_40.7;123.1032_19.2;126.1341_14.8;129.0538_92.5;181.0838_21.8;209.0814_21.8;225.1113_15.9;279.2181_66.6;295.1943_188.7;296.1997_19.2;310.175_16.3;313.205_592.0 20 52 1436 1436_CNP0383397 0.8949933672622489 0.7900790440899947 InChI=1S/C17H28N2O5/c1-5-23-13(20)7-16-9-18(3)11-17(15(16)22,12-19(4)10-16)8-14(21)24-6-2/h5-12H2,1-4H3 1549.0;708.0;1144.0;1539.0;1353.0;1439.0;710.0;696.0;796.0;1144.0 2 101.0601:[C]([C])OC([C][C])=O;111.0433:[C]([C])OC([C][C][C])=O;129.0538:[C]([C])OC([C][C][C]=O)=O;225.1113:C([C]C12[C]N([C])[C][C]([C]N([C])[C]1)C2=O)(=O)[O];295.1943:[C]([C])O[C][C][C]1[C]N([C])[C][C]([C]C(=O)O[C][C])[C]N([C])[C]1;296.1997:[C]([C])O[C][C]C1([C])[C]N([C])[C]C([C]C(=O)O[C][C])([C])C1=O;297.2262:[C]([C])O[C][C][C]1[C]N([C])[C][C]([C]C(=O)O[C][C])[C]N([C])[C]1;310.175:[C]([C])OC([C]C1([C])[C]N([C])[C]C([C]C(=O)O[C][C])([C])C1=O)=O;313.205:[C]([C])OC([C][C]1[C]N([C])[C][C]([C]C(=O)O[C][C])[C]N([C])[C]1)=O;314.2084:[C]([C])OC([C][C]1[C]N([C])[C][C]([C]C(=O)O[C][C])[C]N([C])[C]1)=O 340.199821996 CNP0363276 C17H28N2O5 101.0601:[C5H7O2+H]+H+;111.0433:[C6H9O2-2H]+;129.0538:[C6H7O3+H]+H+;225.1113:[C11H16N2O3]+H+;295.1943:[C16H28N2O3-H]+;296.1997:[C16H25NO4]+H+;297.2262:[C16H28N2O3]+H+;310.175:[C16H25NO5-H]+;313.205:[C16H28N2O4]+H+;314.2084:[C16H28N2O4+H]+H+ UHFFFAOYSA VDCREDRRGMYFQC 253.887139434219 101.0601_66.6;111.0433_40.7;129.0538_92.5;225.1113_15.9;295.1943_188.7;296.1997_19.2;297.2262_55.5;310.175_16.3;313.205_592.0;314.2084_85.1 10 52 1436 1436_CNP0363276 0.8956826184457286 0.7756212873298306 InChI=1S/C18H24N6O/c25-18(14-6-8-16(9-7-14)24-13-20-21-22-24)19-12-15-4-3-11-23-10-2-1-5-17(15)23/h6-9,13,15,17H,1-5,10-12H2,(H,19,25) 753.0;1639.0;653.0;1639.0;1058.0;1729.0;1661.0;1561.0;1570.0;1714.0;696.0;818.0;918.0;1122.0;1158.0;1058.0;696.0;448.0 2 41.0383:[C]([C])[C];57.0692:[C]([C][C])[C];71.0845:[C]([C][C])[C][C];77.0081:[c][c]c([c])[C]=O;93.0685:[c]1[c][c][c][c]c1-[n];98.1054:[C]1[C][C][C]N([C]1)[C];123.0807:[C]1[C][C][N][C]([C])[C]1[C][N];123.1032:[C]1[C][C][N][C]([C][C])[C]1[C];126.1341:[C]1[C][C][C]N([C]1)[C][C][C];147.0652:[c]1[c][c][c][c]c1-n2[c]nnn2;197.079:[c]1[c]c([c][c]c1-n2[c]nnn2)[C][N][C][C];225.1113:[C]([C])[C][C][N][C]c1[c][c]c([c][c]1)-n2[c]nnn2;295.1943:[C]1[C][C][C]2[C]([C][C][C]N2[C]1)[C][N][C]c3[c][c]c([c][c]3)-n[c][n];296.1997:[C]1[C][C][C]2[C]([C][C][C]N2[C]1)[C][N][C]c3[c][c]c([c][c]3)-n[c][n];310.175:[C]1[C][C]N([C][C])[C]([C])[C]1[C][N]C(c2[c][c]c([c][c]2)-n([c][n])[n])=O;313.205:[C]1[C][C][C]2[C]([C][C][C]N2[C]1)[C][N]C(c3[c][c]c([c][c]3)-n[c][n])=O;314.2084:[C]1[C][C][C]2[C]([C][C][C]N2[C]1)[C][N]C(c3[c][c]c([c][c]3)-n[c][n])=O;315.2125:[C]1[C][C][C]2[C]([C][C][C]N2[C]1)[C][N]C(c3[c][c]c([c][c]3)-nn[n])=O 340.20115938800006 CNP0394917 C18H24N6O 41.0383:[C3H6-H]+;57.0692:[C4H8]+H+;71.0845:[C5H9+H]+H+;77.0081:[C5H3O-2H]+;93.0685:[C6H4N+2H]+H+;98.1054:[C6H11N]+H+;123.0807:[C7H13N2-2H]+;123.1032:[C8H14N-H]+;126.1341:[C8H15N]+H+;147.0652:[C7H5N4+H]+H+;197.079:[C10H9N5-2H]+;225.1113:[C12H13N5-2H]+;295.1943:[C18H24N4-H]+;296.1997:[C18H24N4]+;310.175:[C17H22N5O-2H]+;313.205:[C18H24N4O]+H+;314.2084:[C18H24N4O+H]+H+;315.2125:[C17H23N5O+H]+H+ UHFFFAOYSA XIBFKDANJNZHJK 249.24122642851253 41.0383_23.3;57.0692_32.9;71.0845_24.4;77.0081_29.2;93.0685_17.8;98.1054_15.5;123.0807_18.1;123.1032_19.2;126.1341_14.8;147.0652_74.0;197.079_81.4;225.1113_15.9;295.1943_188.7;296.1997_19.2;310.175_16.3;313.205_592.0;314.2084_85.1;315.2125_17.8 18 52 1436 1436_CNP0394917 0.8873979840272517 0.7490117700778818 InChI=1S/C17H28N2O5/c1-17(2,3)16(21)18-9-15-14(20)6-5-12(23-15)7-11-8-13(10-22-4)24-19-11/h8,12,14-15,20H,5-7,9-10H2,1-4H3,(H,18,21) 796.0;1144.0;961.0;448.0;348.0;1180.0;1280.0;2246.0;460.0;808.0;2044.0;696.0;1768.0;2116.0;1668.0;1156.0;696.0 2 41.0383:[C]([C])[C];57.0692:[C]([C])([C])[C];98.1054:C([C])([C])([C])[C]=N[C];101.0601:[C]1[C][C]O[C][C]1[O];111.0433:[c]([C])[c]c([C]O[C])o;129.0538:[C]([C])([C]([C]N=[C][O])[O])[O];181.0838:[C]1[C][C]([C]c2[c][c]on2)O[C][C]1[O];197.079:c1([C][C]O[C][C][O])[c]c([C]O[C])on1;209.0814:[C]1[C][C]([C]c2[c][c]on2)O[C]([C][N])[C]1[O];225.1113:[C]1[C][C]([C]c2[c]c([C]O[C])on2)O[C][C]1[O];295.1943:[C]([C][C][C]c1[c]c([C])on1)[C]([C][C]N=C(C([C])([C])[C])[O])[O];296.1997:[C]([C][C][C]c1[c]c([C])on1)[C]([C][C]N=C(C([C])([C])[C])[O])[O];297.2262:[C][C][C]([C]c([c][c][C]O[C])[n])O[C][C]N=C(C([C])([C])[C])[O];310.175:[C]1[C][C]([C]c2[c]c([C])on2)O[C]([C]N=C(C([C])([C])[C])[O])[C]1[O];313.205:[C]([C][C][C][c]no[c][C]O[C])[C]([C][C]N=C(C([C])([C])[C])[O])[O];314.2084:[C]1[C][C]([C][c][c]c([C]O[C])o)O[C]([C]N=C([C]([C])[C])[O])[C]1[O];315.2125:[c]([C][C]O[C]([C]N=C(C([C])([C])[C])[O])[C]([C])[O])[c]c([C]O[C])o 340.199821996 CNP0059323 C17H28N2O5 41.0383:[C3H6-H]+;57.0692:[C4H9]+;98.1054:[C6H10N+H]+H+;101.0601:[C5H8O2]+H+;111.0433:[C6H8O2-H]+;129.0538:[C5H8NO3-H]+;181.0838:[C9H11NO3]+;197.079:[C9H12NO4-H]+;209.0814:[C10H13N2O3]+;225.1113:[C11H16NO4-H]+;295.1943:[C16H25N2O3+H]+H+;296.1997:[C16H25N2O3+2H]+H+;297.2262:[C16H26N2O3+2H]+H+;310.175:[C16H24N2O4+H]+H+;313.205:[C16H27N2O4+H]+H+;314.2084:[C16H25NO5+2H]+H+;315.2125:[C16H26NO5+2H]+H+ UHFFFAOYSA WCXDSFGAGRGKJI 240.69041842093645 41.0383_23.3;57.0692_32.9;98.1054_15.5;101.0601_66.6;111.0433_40.7;129.0538_92.5;181.0838_21.8;197.079_81.4;209.0814_21.8;225.1113_15.9;295.1943_188.7;296.1997_19.2;297.2262_55.5;310.175_16.3;313.205_592.0;314.2084_85.1;315.2125_17.8 17 52 1436 1436_CNP0059323 0.8780555812822127 0.7131214767117758 InChI=1S/C18H24N6O/c1-22(2)18(25)15-11-23-8-6-13(15)9-14(23)10-24-12-17(20-21-24)16-5-3-4-7-19-16/h3-5,7,12-15H,6,8-11H2,1-2H3 958.0;1713.0;1549.0;1730.0;1865.0;1765.0;2552.0;2447.0;1223.0;1022.0;1058.0;1122.0;1325.0;1818.0;653.0;853.0;1570.0;405.0 2 41.0383:[C]([C])[C];57.0692:[C][C][C][C];77.0081:c1([c]nnn1)-[c];91.0538:[c]([c][c][c]-[c][c])[c];93.0685:[c][c][c][c]-c([c])[n];98.1054:[C]1[C][C][C][C]([C])[N]1;123.0807:[C]1[C][C][C][C]([C][n])N1[C];123.1032:[C]1[C][C]2[C][C]([C])N1[C][C]2;126.1341:[C]1[C][C]2[C][C]([C])N1[C][C]2;129.0538:[c]1[c][c]c(-[c][c]n[C])n[c]1;147.0652:[c]1[c][c]c(-c2[c]nnn2)n[c]1;225.1113:[c]1[c][c]c(-c2[c]n([C][C]([C][C])[N][C])nn2)n[c]1;295.1943:[c]1[c][c]c(-[c][c]n[C][C]2[C][C]3[C][C]N2[C][C]3[C]N([C])[C])n[c]1;296.1997:[c]1[c][c]c(-[c][c]n[C][C]2[C][C]3[C][C]N2[C][C]3[C]N([C])[C])n[c]1;310.175:[c]1[c][c]c(-c([c]n[C][C]2[C][C]3[C][C]N2[C][C]3C([N][C])=O)[n])n[c]1;313.205:[c]1[c][c]c(-[c][c]n[C][C]2[C][C]3[C][C]N2[C][C]3C(N([C])[C])=O)n[c]1;314.2084:[c]1[c][c]c(-[c][c]n[C][C]2[C][C]3[C][C]N2[C][C]3C(N([C])[C])=O)n[c]1;315.2125:[c][c][c][c]-c1[c]n([C][C]2[C][C]3[C][C]N2[C][C]3C(N([C])[C])=O)nn1 340.201159388 CNP0013447 C18H24N6O 41.0383:[C3H5]+;57.0692:[C4H7+H]+H+;77.0081:[C3HN3-2H]+;91.0538:[C7H5+H]+H+;93.0685:[C6H4N+2H]+H+;98.1054:[C6H10N+H]+H+;123.0807:[C7H12N2-H]+;123.1032:[C8H13N]+;126.1341:[C8H13N+2H]+H+;129.0538:[C8H7N2-2H]+;147.0652:[C7H5N4+H]+H+;225.1113:[C12H13N5-2H]+;295.1943:[C18H24N4-H]+;296.1997:[C18H24N4]+;310.175:[C17H21N5O-H]+;313.205:[C18H24N4O]+H+;314.2084:[C18H24N4O+H]+H+;315.2125:[C17H23N5O+H]+H+ UHFFFAOYSA DQPPQAAUUJYYLY 229.15728893935304 41.0383_23.3;57.0692_32.9;77.0081_29.2;91.0538_81.4;93.0685_17.8;98.1054_15.5;123.0807_18.1;123.1032_19.2;126.1341_14.8;129.0538_92.5;147.0652_74.0;225.1113_15.9;295.1943_188.7;296.1997_19.2;310.175_16.3;313.205_592.0;314.2084_85.1;315.2125_17.8 18 52 1436 1436_CNP0013447 0.8553511895592018 0.6968219525806555 InChI=1S/C17H28N2O5/c20-15(19-11-1-2-11)8-12-7-13-17(23-12)16(21)14(24-13)9-18-10-3-5-22-6-4-10/h10-14,16-18,21H,1-9H2,(H,19,20) 305.0;810.0;448.0;1113.0;1125.0;1416.0;1516.0;1213.0;1616.0;1068.0;696.0;1068.0;1504.0;1113.0;1213.0;696.0;1168.0;1161.0;1604.0 2 41.0383:[C]1[C][C]1;57.0692:[C][C][C][C];71.0845:[C][C][C][C][C];91.0538:[C]([C][N])([C][O])[O];93.0685:[C]1[C][C]1N=[C][C][C];98.1054:[C][C][C]([C][C])[N][C];101.0601:[C]1([C])[C]([C][C]O1)[O];111.0433:[C]1([C])[C][C]([C]([C])O1)[O];129.0538:[C]1[C][C]2[C]([C]([C]O2)[O])O1;147.0652:[C]1[C][C]1N=[C][C][C]2[C][C][C]O2;169.0466:[C]1([C][C]2[C]([C]([C]O2)[O])O1)[C][C][O];181.0838:[C]([C])N=C([C][C]1[C][C][C]([C][O])O1)[O];197.079:[C]1([C][C]2[C]([C]([C]([C])O2)[O])O1)[C]C(=[N])[O];225.1113:[C]1[C][C]1N=C([C][C]2[C][C]3[C]([C]([C]O3)[O])O2)[O];295.1943:[C]1[C][C]1N=C([C][C]2[C][C]([C]O2)O[C][C][N][C]([C][C])[C][C])[O];296.1997:[C]1[C][C]1N=C([C][C]2[C][C]([C]O2)O[C][C][N][C]([C][C])[C][C])[O];297.2262:[C]1[C][C]1N=C([C][C]2[C][C]([C]O2)O[C][C][N][C]([C][C])[C][C])[O];310.175:[C]1[C][C]1N=C([C][C]2[C][C]([C]O2)O[C][C][N][C]3[C][C]O[C][C]3)[O];313.205:[C]1[C][C]([C][C]O1)[N][C][C][C]([C]O[C]([C])[C]C(=N[C]([C])[C])[O])[O] 340.199821996 CNP0005781 C17H28N2O5 41.0383:[C3H5]+;57.0692:[C4H7+H]+H+;71.0845:[C5H9+H]+H+;91.0538:[C3H6NO2+2H]+H+;93.0685:[C6H7N]+;98.1054:[C6H12N]+;101.0601:[C5H7O2+H]+H+;111.0433:[C6H9O2-2H]+;129.0538:[C6H8O3]+H+;147.0652:[C9H10NO-H]+;169.0466:[C8H11O4-2H]+;181.0838:[C9H13NO3-2H]+;197.079:[C9H13NO4-2H]+;225.1113:[C11H16NO4-H]+;295.1943:[C16H26N2O3]+H+;296.1997:[C16H26N2O3+H]+H+;297.2262:[C16H26N2O3+2H]+H+;310.175:[C16H26N2O4]+;313.205:[C16H27N2O4+H]+H+ UHFFFAOYSA ZJRWMAJODFHMCM 223.9195350883373 41.0383_23.3;57.0692_32.9;71.0845_24.4;91.0538_81.4;93.0685_17.8;98.1054_15.5;101.0601_66.6;111.0433_40.7;129.0538_92.5;147.0652_74.0;169.0466_22.9;181.0838_21.8;197.079_81.4;225.1113_15.9;295.1943_188.7;296.1997_19.2;297.2262_55.5;310.175_16.3;313.205_592.0 19 52 1436 1436_CNP0005781 0.8441260372517063 0.6643908454206858 InChI=1S/C17H28N2O5/c20-15(19-4-6-22-7-5-19)9-12-8-13-17(23-12)16(21)14(24-13)10-18-11-2-1-3-11/h11-14,16-18,21H,1-10H2 796.0;810.0;405.0;1068.0;1416.0;1516.0;1213.0;1616.0;696.0;708.0;1504.0;1113.0;1013.0;696.0;753.0;1604.0 2 41.0383:[C][C][C];57.0692:[C]1[C][C][C]1;91.0538:[C]([C][N])([C][O])[O];98.1054:[C]1[C][C][C]1[N][C][C];101.0601:[C]1([C])[C]([C][C]O1)[O];111.0433:[C]1([C][C][C]O1)[C][C]=O;129.0538:[C]1[C][C]2[C]([C]([C]O2)[O])O1;169.0466:[C]1([C][C]2[C]([C]([C]O2)[O])O1)[C][C]=O;181.0838:[C]1([C][C][C]([C][O])O1)[C]C(N([C])[C])=O;197.079:[C]1([C][C]2[C]([C]([C]([C][N])O2)[O])O1)[C][C]=O;225.1113:[C]1[C]N([C][C]O1)C([C][C]2[C][C]([C]([C])O2)[O])=O;295.1943:[C]1[C][C][C]1[N][C][C]O[C]2[C][C]([C]C(N([C][C])[C][C])=O)O[C]2;296.1997:[C]1[C][C][C]1[N][C][C]O[C]2[C][C]([C]C(N([C][C])[C][C])=O)O[C]2;297.2262:[C]1[C][C][C]1[N][C][C]O[C]2[C][C]([C]C(N([C][C])[C][C])=O)O[C]2;310.175:[C]1[C][C][C]1[N][C][C]O[C]2[C][C]([C]C(N3[C][C]O[C][C]3)=O)O[C]2;313.205:[C]([C])[C]([C])[N][C][C][C]([C]O[C]([C])[C]C(N1[C][C]O[C][C]1)=O)[O] 340.199821996 CNP0007940 C17H28N2O5 41.0383:[C3H6-H]+;57.0692:[C4H7+H]+H+;91.0538:[C3H6NO2+2H]+H+;98.1054:[C6H11N]+H+;101.0601:[C5H7O2+H]+H+;111.0433:[C6H7O2]+;129.0538:[C6H8O3]+H+;169.0466:[C8H10O4-H]+;181.0838:[C9H13NO3-2H]+;197.079:[C9H13NO4-2H]+;225.1113:[C11H14NO4]+H+;295.1943:[C16H26N2O3]+H+;296.1997:[C16H26N2O3+H]+H+;297.2262:[C16H26N2O3+2H]+H+;310.175:[C16H26N2O4]+;313.205:[C16H27N2O4+H]+H+ UHFFFAOYSA TXYZUKNDCUUEOY 213.4979942474295 41.0383_23.3;57.0692_32.9;91.0538_81.4;98.1054_15.5;101.0601_66.6;111.0433_40.7;129.0538_92.5;169.0466_22.9;181.0838_21.8;197.079_81.4;225.1113_15.9;295.1943_188.7;296.1997_19.2;297.2262_55.5;310.175_16.3;313.205_592.0 16 52 1436 1436_CNP0007940 0.8341215056895169 0.4392009464886035 InChI=1S/C22H29OP/c1-17(2)21-15-14-18(3)16-22(21)24(23,19-10-6-4-7-11-19)20-12-8-5-9-13-20/h4-13,17-18,21-22H,14-16H2,1-3H3 796.0;696.0;696.0;1160.0;696.0;892.0;712.0;1440.0;1968.0;1160.0;696.0;1060.0;1488.0 2 41.0383:[C]([C])[C];57.0692:[C]([C])([C])[C];71.0845:[C]([C])([C])[C][C];81.0699:[C]([C])([C])[C]([C])[C];85.1011:[C]([C])[C][C]([C])[C];98.1054:[C]1[C][C]([C])[C][C][C]1;109.1008:[C]([C])[C]([C]([C])[C])[C][C];126.1341:[C]([C][C]([C])[C])[C][C]([C])[C];181.0838:[c]1[c][c][c]c([c]1)[P]([C][C][C][C])=O;189.0417:[c]1[c][c][c]c([c]1)[P](c([c][c])[c][c])=O;310.175:[c]1[c][c][c]c([c]1)P(c2[c][c][c][c][c]2)[C]3[C][C]([C])[C][C][C]3[C][C];313.205:[c]1[c][c][c]c([c]1)P(c2[c][c][c][c][c]2)[C]([C][C][C])[C]([C])[C]([C])[C];314.2084:[c]1[c][c][c]c([c]1)P(c([c][c])[c][c])[C]2[C][C]([C])[C][C][C]2[C]([C])[C] 340.195602178 CNP0348522 C22H29OP 41.0383:[C3H6-H]+;57.0692:[C4H8]+H+;71.0845:[C5H10]+H+;81.0699:[C6H11-2H]+;85.1011:[C6H12]+H+;98.1054:[C7H12+H]+H+;109.1008:[C8H15-2H]+;126.1341:[C9H18]+;181.0838:[C10H12OP+H]+H+;189.0417:[C11H9OP]+H+;310.175:[C21H26P]+H+;313.205:[C21H27P+2H]+H+;314.2084:[C21H28P+2H]+H+ UHFFFAOYSA BPCNGVCAHAIZEE 141.13457732476152 41.0383_23.3;57.0692_32.9;71.0845_24.4;81.0699_24.1;85.1011_48.1;98.1054_15.5;109.1008_20.4;126.1341_14.8;181.0838_21.8;189.0417_17.4;310.175_16.3;313.205_592.0;314.2084_85.1 13 52 1436 1436_CNP0348522 0.7070261521035005 0.2129032298965976 InChI=1S/C24H24N2/c1-17-8-12-19(13-9-17)23-16-24(3,20-14-10-18(2)11-15-20)26-22-7-5-4-6-21(22)25-23/h4-15,26H,16H2,1-3H3 1001.0;1977.0;2342.0;1324.0;1201.0;348.0;448.0;1201.0;1061.0;2034.0;2077.0;796.0 2 41.0383:[C]([C])[C];77.0081:[c]([c])c([c][N])[N];81.0699:[c][c]c([C])[c][c];91.0538:[c]1[c]c([C])[c][c][c]1;93.0685:[c]1[c]c([C])[c][c][c]1;105.0691:[c]1[c]c([C])[c][c]c1[C];109.1008:[c]([c][c][C])[c][C]([C])[C];123.1032:[c]([c][c][C])[c]C([C])([C])[N];129.0538:[c]1[c][c]c(c([c]1)[N])N=[C][C];181.0838:[c]1[c][c]c([c][c]1)N=[C]c2[c][c][c][c][c]2;315.2125:[c]([c])[c]c([c])N=C([C][C]([C])c1[c][c]c([C])[c][c]1)c2[c][c]c([C])[c][c]2;328.18:[c]1[c][c]c(c([c]1)[N][C]([C])c2[c][c]c([C])[c][c]2)N=[C]c3[c][c]c([C])[c][c]3 340.193948768 CNP0100013 C24H24N2 41.0383:[C3H5]+;77.0081:[C4H3N2-2H]+;81.0699:[C6H7+H]+H+;91.0538:[C7H7]+;93.0685:[C7H7+H]+H+;105.0691:[C8H7+H]+H+;109.1008:[C8H10+2H]+H+;123.1032:[C8H11N+H]+H+;129.0538:[C8H7N2-2H]+;181.0838:[C13H8N+2H]+H+;315.2125:[C23H22N+2H]+H+;328.18:[C23H22N2+H]+H+ UHFFFAOYSA QVMWRNLGILSJKR 68.41516987330203 41.0383_23.3;77.0081_29.2;81.0699_24.1;91.0538_81.4;93.0685_17.8;105.0691_34.8;109.1008_20.4;123.1032_19.2;129.0538_92.5;181.0838_21.8;315.2125_17.8;328.18_66.6 12 52 1436 1436_CNP0100013 0.6054187537061487 1.0 InChI=1S/C18H14N2O4/c21-16-15-9-11-4-1-2-5-13(11)10-19(15)18(24)20(16)14-7-3-6-12(8-14)17(22)23/h1-8,15H,9-10H2,(H,22,23) 1101.0;1684.0;348.0;448.0;1363.0;610.0;710.0;753.0;360.0 2 133.0993:[c]1[c][c]c2[C][C][N][C]c2[c]1;261.0628:[c]1[c][c]c([C][C]2C(N(c3[c][c][c][c][c]3)C([N]2)=O)=O)[c][c]1;277.0595:[c]([c])c1[C]N2[C]([C][c]1)C(N(c3[c][c][c]c([c]3)[C]=O)C2=O)=O;277.0919:[c]1[c][c]c2[C][C]3C(N(c4[c][c][c][c][c]4)C(N3[C]c2[c]1)=O)=O;278.093:[c]1[c][c]c2[C][C]3C(N(c4[c][c][c][c][c]4)C(N3[C]c2[c]1)=O)=O;279.0738:[c]1[c][c]c([C][C](C([N]c2[c][c][c]c([c]2)C(=O)[O])=O)[N])[c][c]1;295.1039:[c]1[c][c]c2[C][C](C([N]c3[c][c][c]c([c]3)C(=O)[O])=O)[N][C]c2[c]1;296.1068:[c]1[c][c]c2[C][C](C([N]c3[c][c][c]c([c]3)C(=O)[O])=O)[N][C]c2[c]1;305.0883:[c]1[c][c]c2[C][C]3C(N(c4[c][c][c]c([c]4)[C]=O)C(N3[C]c2[c]1)=O)=O 322.095356928 CNP0420651 C18H14N2O4 133.0993:[C9H9N+H]+H+;261.0628:[C16H10N2O2-H]+;277.0595:[C16H10N2O3-H]+;277.0919:[C17H12N2O2]+H+;278.093:[C17H12N2O2+H]+H+;279.0738:[C16H12N2O3-H]+;295.1039:[C17H14N2O3]+H+;296.1068:[C17H14N2O3+H]+H+;305.0883:[C18H12N2O3]+H+ UHFFFAOYSA HGNCZWIESFNTCT 451.1097290461389 133.0993_42.7;261.0628_45.4;277.0595_45.4;277.0919_399.6;278.093_48.1;279.0738_40.9;295.1039_999.0;296.1068_99.9;305.0883_56.3 9 28 924 924_CNP0420651 1.0 0.9376762650090582 InChI=1S/C18H14N2O4/c1-11-9-15-17(18(22)23-11)14(10-16(21)24-15)12-3-5-13(6-4-12)20-8-2-7-19-20/h2-9,14H,10H2,1H3 1256.0;1256.0;808.0;708.0;808.0;708.0;808.0;1121.0;820.0;1772.0 2 186.9945:[c]1[c]c2c([C]([C]C(=O)O2)[c][c])c(=O)o1;261.0628:[c]1[c]c([c][c]c1-n2[c][c][c]n2)[C]([C])c3[c][c][c]oc3=O;277.0595:[c]1[c]c([c][c]c1-n2[c][c][c]n2)[C]([C])c3c([c][c]oc3=O)[O];277.0919:[c]1[c]c([c][c]c1-n2[c][c][c]n2)[C]([C])c3[c][c]c([C])oc3=O;278.093:[c]1[c]c([c][c]c1-n2[c][c][c]n2)[C]([C])c3[c][c]c([C])oc3=O;279.0738:[c]1[c]c([c][c]c1-n2[c][c][c]n2)[C]c3c([c]c([C])oc3=O)[O];295.1039:[c]1[c]c([c][c]c1-n2[c][c][c]n2)[C]([C])c3c([c]c([C])oc3=O)[O];296.1068:[c]1[c]c([c][c]c1-n2[c][c][c]n2)[C]([C])c3c([c]c([C])oc3=O)[O];297.1032:[c]1[c]c([c][c]c1-n[c][c])[C]2[C]C(=O)Oc3[c]c([C])oc(c23)=O;305.0883:[c]1[c]c([c][c]c1-n2[c][c][c]n2)[C]3[C]C(=O)Oc([c][c][C])c3c=O 322.095356928 CNP0406300 C18H14N2O4 186.9945:[C10H5O4-2H]+;261.0628:[C16H11N2O2-2H]+;277.0595:[C16H11N2O3-2H]+;277.0919:[C17H14N2O2-H]+;278.093:[C17H14N2O2]+;279.0738:[C16H12N2O3-H]+;295.1039:[C17H14N2O3]+H+;296.1068:[C17H14N2O3+H]+H+;297.1032:[C17H13NO4+H]+H+;305.0883:[C18H14N2O3-H]+ UHFFFAOYSA RUYICHRYOORGJA 422.9948858412318 186.9945_272.5;261.0628_45.4;277.0595_45.4;277.0919_399.6;278.093_48.1;279.0738_40.9;295.1039_999.0;296.1068_99.9;297.1032_49.0;305.0883_56.3 10 28 924 924_CNP0406300 0.9698555778524274 0.9174528813115514 InChI=1S/C18H14N2O4/c1-9-6-14-16(18(23)19-9)11(8-15(21)24-14)12-7-10-4-2-3-5-13(10)20-17(12)22/h2-7,11H,8H2,1H3,(H,19,23)(H,20,22) 1168.0;1256.0;808.0;708.0;808.0;708.0;2121.0;808.0;2122.0;360.0 2 131.0857:[c]1[c][c]c([c][c][C][C])[c][c]1;261.0628:[c]1[c][c]c2[c]c([C]c3c([c]c([C])nc3[O])[O])[c]nc2[c]1;277.0595:[c]1[c][c]c2[c]c([C]([C])c3c([c][c]nc3[O])[O])c(nc2[c]1)[O];277.0919:[c]1[c][c]c2[c]c([C]([C])c3[c][c]c([C])nc3[O])c(nc2[c]1)[O];278.093:[c]1[c][c]c2[c]c([C]([C])c3[c][c]c([C])nc3[O])c(nc2[c]1)[O];279.0738:[c]1[c][c]c2[c]c([C]c3c([c]c([C])nc3[O])[O])c(nc2[c]1)[O];295.1039:[c]1[c][c]c2[c]c([C]([C])c3c([c]c([C])nc3[O])[O])c(nc2[c]1)[O];296.1068:[c]1[c][c]c2[c]c([C]([C])c3c([c]c([C])nc3[O])[O])c(nc2[c]1)[O];297.1032:[c]1[c][c]c2[c]c([C]c(c([c][c][C])O[C]=O)[c][O])c(nc2[c]1)[O];305.0883:[c]1[c][c]c2[c]c([C]3[C]C(=O)Oc4[c]c([C])nc(c34)[O])[c]nc2[c]1 322.095356928 CNP0322184 C18H14N2O4 131.0857:[C10H8+2H]+H+;261.0628:[C16H10N2O2-H]+;277.0595:[C16H11N2O3-2H]+;277.0919:[C17H14N2O2-H]+;278.093:[C17H14N2O2]+;279.0738:[C16H12N2O3-H]+;295.1039:[C17H14N2O3]+H+;296.1068:[C17H14N2O3+H]+H+;297.1032:[C17H12NO4+2H]+H+;305.0883:[C18H12N2O3]+H+ UHFFFAOYSA RKNBNVSQAZEFPV 413.8719207010534 131.0857_37.2;261.0628_45.4;277.0595_45.4;277.0919_399.6;278.093_48.1;279.0738_40.9;295.1039_999.0;296.1068_99.9;297.1032_49.0;305.0883_56.3 10 28 924 924_CNP0322184 0.959365334616159 0.9021775451135552 InChI=1S/C18H14N2O4/c1-24-15(21)10-18(23)12-7-3-5-9-14(12)20-16(22)11-6-2-4-8-13(11)19-17(18)20/h2-9,23H,10H2,1H3 1113.0;1213.0;1013.0;1113.0;1013.0;653.0;753.0;1570.0;360.0 2 261.0628:[c]1[c][c][c]c([c]1)nc2C([C][C]=O)(c3[c][c][c][c]c3-n2)[O];277.0595:[c]1[c][c][c]c([c]1)nc2C([C]C(=O)[O])(c3[c][c][c][c]c3-n2)[O];277.0919:[c]1[c][c][c]c([c]1)nc2[C]([C]C(=O)O[C])c3[c][c][c][c]c3-n2;278.093:[c]1[c][c][c]c([c]1)nc2[C]([C]C(=O)O[C])c3[c][c][c][c]c3-n2;279.0738:[c]1[c][c][c]c([c]1)nc2C([C]C(=O)[O])(c3[c][c][c][c]c3-n2)[O];295.1039:[c]1[c][c][c]c([c]1)nc2C([C]C(=O)O[C])(c3[c][c][c][c]c3-n2)[O];296.1068:[c]1[c][c][c]c([c]1)nc2C([C]C(=O)O[C])(c3[c][c][c][c]c3-n2)[O];297.1032:[c]1[c][c]c(c([c]1)-nc(c([c][c])[c][c][c])=O)[C]([C]C(=O)O[C])[O];305.0883:[c]1[c][c]c2c([c]1)nc3[C]([C]C(=O)O[C])c4[c][c][c][c]c4-n3c2=O 322.095356928 CNP0263688 C18H14N2O4 261.0628:[C16H10N2O2-H]+;277.0595:[C16H11N2O3-2H]+;277.0919:[C17H12N2O2]+H+;278.093:[C17H12N2O2+H]+H+;279.0738:[C16H11N2O3]+;295.1039:[C17H14N2O3]+H+;296.1068:[C17H14N2O3+H]+H+;297.1032:[C17H14NO4]+H+;305.0883:[C18H12N2O3]+H+ UHFFFAOYSA CGMNLIDQBYRXFP 406.9810679276866 261.0628_45.4;277.0595_45.4;277.0919_399.6;278.093_48.1;279.0738_40.9;295.1039_999.0;296.1068_99.9;297.1032_49.0;305.0883_56.3 9 28 924 924_CNP0263688 0.9455628581008072 0.8967274806662267 InChI=1S/C18H14N2O4/c1-23-16-11-9-6-4-3-5-8(9)7-10-12(11)13(14(19)18(22)20-10)15(21)17(16)24-2/h3-7H,19H2,1-2H3,(H,20,22) 920.0;720.0;1056.0;1001.0;920.0;696.0;796.0;2449.0;360.0 2 261.0628:[c]1[c][c]c2[c]c3c4c(c2[c]1)[C]=[C]C(c4c(c(n3)[O])[N])=O;277.0595:[c]1[c][c]c2[c]c3c4c(c2[c]1)[C]=C(C(c4c(c(n3)[O])[N])=O)[O];277.0919:[c]1[c][c]c2[c]c3c(c(c2[c]1)C(=[C]O[C])O[C])[c]c([c]n3)[N];278.093:[c]1[c][c]c2[c]c3c(c(c2[c]1)C(=[C]O[C])O[C])[c][c]c(n3)[O];279.0738:[c]1[c][c]c2[c]c3c4c(c2[c]1)[C]=C(C(c4c(c(n3)[O])[N])=O)[O];295.1039:[c]1[c][c]c2[c]c3c(c(c2[c]1)C(=[C]O[C])O[C])[c]c(c(n3)[O])[N];296.1068:[c]1[c][c]c2[c]c3c(c(c2[c]1)C(=[C]O[C])O[C])[c]c(c(n3)[O])[N];297.1032:[c]([c])c([c])c([c][c])c1[c]c(c([c][O])[N])C(C(=C1O[C])O[C])=O;305.0883:[c]1[c][c]c2[c]c3c4c(c2[c]1)C(=C(C(c4c([c]n3)[N])=O)O[C])O[C] 322.095356928 CNP0342374 C18H14N2O4 261.0628:[C16H6N2O2+2H]+H+;277.0595:[C16H8N2O3]+H+;277.0919:[C17H12N2O2]+H+;278.093:[C17H11NO3]+H+;279.0738:[C16H8N2O3+2H]+H+;295.1039:[C17H14N2O3]+H+;296.1068:[C17H14N2O3+H]+H+;297.1032:[C17H14NO4]+H+;305.0883:[C18H12N2O3]+H+ UHFFFAOYSA GZXWTBBLHZFBHY 404.5224908315683 261.0628_45.4;277.0595_45.4;277.0919_399.6;278.093_48.1;279.0738_40.9;295.1039_999.0;296.1068_99.9;297.1032_49.0;305.0883_56.3 9 28 924 924_CNP0342374 0.9505331061382262 0.8864186391975488 InChI=1S/C18H14N2O4/c21-16(13-9-5-2-6-10-13)15-18(23)20(24)17(22)14(19-15)11-12-7-3-1-4-8-12/h1-10,21,24H,11H2 1546.0;875.0;975.0;1446.0;653.0;753.0;2242.0;222.0 2 277.0595:[c]1[c][c][c]c([c]1)C(=C2C([N]C(C([C]c([c][c])[c])=N2)=O)=O)[O];277.0919:[c]1[c][c][c]c([c]1)[C][C]=NC(=C(c2[c][c][c][c][c]2)[O])C([N])=O;278.093:[c]1[c][c][c]c([c]1)[C][C]=NC(=C(c2[c][c][c][c][c]2)[O])C([N])=O;279.0738:[c]1[c][c][c]c([c]1)C(=C2C([N]C(C([C]c([c][c])[c])=N2)=O)=O)[O];295.1039:[c]1[c][c][c]c([c]1)[C][C]=NC(=C(c2[c][c][c][c][c]2)[O])C([N][O])=O;296.1068:[c]1[c][c][c]c([c]1)[C][C]=NC(=C(c2[c][c][c][c][c]2)[O])C([N][O])=O;297.1032:[c]1[c][c][c]c([c]1)C(=[C]C(N(C([C][C]c([c][c])[c][c])=O)[O])=O)[O];305.0883:[c]1[c][c][c]c([c]1)[C]C=2C([N]C(C(=C(c3[c][c][c][c][c]3)[O])N2)=O)=O 322.095356928 CNP0248066 C18H14N2O4 277.0595:[C16H10N2O3-H]+;277.0919:[C17H12N2O2]+H+;278.093:[C17H12N2O2+H]+H+;279.0738:[C16H10N2O3]+H+;295.1039:[C17H14N2O3]+H+;296.1068:[C17H14N2O3+H]+H+;297.1032:[C17H13NO4+H]+H+;305.0883:[C18H12N2O3]+H+ UHFFFAOYSA XEJYEXMNGSCPRU 399.8720721498534 277.0595_45.4;277.0919_399.6;278.093_48.1;279.0738_40.9;295.1039_999.0;296.1068_99.9;297.1032_49.0;305.0883_56.3 8 28 924 924_CNP0248066 0.9332152259265761 0.8864186391975488 InChI=1S/C18H14N2O4/c21-16(13-9-5-2-6-10-13)15-18(23)20(24)17(22)14(19-15)11-12-7-3-1-4-8-12/h1-10,23-24H,11H2 1546.0;875.0;975.0;1446.0;653.0;753.0;2242.0;222.0 2 277.0595:[c]1[c][c][c]c([c]1)C(c2c(nc(c([C]c([c][c])[c])n2)=O)[O])=O;277.0919:[c]1[c][c][c]c([c]1)[C][c]nc(C(c2[c][c][c][c][c]2)=O)c([n])[O];278.093:[c]1[c][c][c]c([c]1)[C][c]nc(C(c2[c][c][c][c][c]2)=O)c([n])[O];279.0738:[c]1[c][c][c]c([c]1)C(c2c(nc(c([C]c([c][c])[c])n2)=O)[O])=O;295.1039:[c]1[c][c][c]c([c]1)[C][c]nc(C(c2[c][c][c][c][c]2)=O)c(n[O])[O];296.1068:[c]1[c][c][c]c([c]1)[C][c]nc(C(c2[c][c][c][c][c]2)=O)c(n[O])[O];297.1032:[c]1[c][c][c]c([c]1)C([c]c(n(c([c][C]c([c][c])[c][c])=O)[O])[O])=O;305.0883:[c]1[c][c][c]c([c]1)[C]c2c(nc(c(C(c3[c][c][c][c][c]3)=O)n2)[O])=O 322.095356928 CNP0395602 C18H14N2O4 277.0595:[C16H10N2O3-H]+;277.0919:[C17H12N2O2]+H+;278.093:[C17H12N2O2+H]+H+;279.0738:[C16H10N2O3]+H+;295.1039:[C17H14N2O3]+H+;296.1068:[C17H14N2O3+H]+H+;297.1032:[C17H13NO4+H]+H+;305.0883:[C18H12N2O3]+H+ UHFFFAOYSA MFAUGWOZRSFOFU 399.8720721498534 277.0595_45.4;277.0919_399.6;278.093_48.1;279.0738_40.9;295.1039_999.0;296.1068_99.9;297.1032_49.0;305.0883_56.3 8 28 924 924_CNP0395602 0.9309924629477856 0.8859722787675841 InChI=1S/C18H14N2O4/c1-23-9-10-6-7-15(24-10)17-16-12(8-14(20-17)18(21)22)11-4-2-3-5-13(11)19-16/h2-8,19H,9H2,1H3,(H,21,22) 808.0;348.0;348.0;448.0;448.0;2067.0;2167.0;2549.0;360.0 2 261.0628:[c]1[c][c]c2c3[c]c([C]=O)nc(-c4[c][c][c]o4)c3nc2[c]1;277.0595:[c]1[c][c]c2c3[c]c(C([O])=O)nc(-c4[c][c][c]o4)c3nc2[c]1;277.0919:[c]1[c][c]c2c3[c][c]nc(-c4[c][c]c([C]O[C])o4)c3nc2[c]1;278.093:[c]1[c][c]c2c3[c][c]nc(-c4[c][c]c([C]O[C])o4)c3nc2[c]1;279.0738:[c]1[c][c]c2c3[c]c(C([O])=O)nc(-c4[c][c][c]o4)c3nc2[c]1;295.1039:[c]([c])c1c([c])c2[c]c([C][O])nc(-c3[c][c]c([C]O[C])o3)c2n1;296.1068:[c]([c])c1c([c])c2[c]c([C][O])nc(-c3[c][c]c([C]O[C])o3)c2n1;297.1032:[c]([c])c([c][c]c(C([O])=O)n[c]-c1[c][c]c([C]O[C])o1)[c][c][c];305.0883:[c]1[c][c]c2c3[c]c([C]=O)nc(-c4[c][c]c([C]O[C])o4)c3nc2[c]1 322.095356928 CNP0018342 C18H14N2O4 261.0628:[C16H7N2O2+H]+H+;277.0595:[C16H9N2O3]+;277.0919:[C17H12N2O2]+H+;278.093:[C17H12N2O2+H]+H+;279.0738:[C16H9N2O3+H]+H+;295.1039:[C17H13N2O3+H]+H+;296.1068:[C17H13N2O3+2H]+H+;297.1032:[C17H13NO4+H]+H+;305.0883:[C18H12N2O3]+H+ UHFFFAOYSA DTVVELLZKPXBHH 399.6707146172351 261.0628_45.4;277.0595_45.4;277.0919_399.6;278.093_48.1;279.0738_40.9;295.1039_999.0;296.1068_99.9;297.1032_49.0;305.0883_56.3 9 28 924 924_CNP0018342 0.9381424382177435 0.8833807276853695 InChI=1S/C18H14N2O4/c21-15(12-5-6-16-17(9-12)24-8-7-23-16)10-20-11-19-14-4-2-1-3-13(14)18(20)22/h1-6,9,11H,7-8,10H2 820.0;820.0;1451.0;1373.0;720.0;653.0;753.0;710.0;820.0 2 261.0628:[c]1[c][c]c2c([c]1)n[c]n([C]C(c3[c][c][c][c][c]3)=O)c2=O;277.0595:[c]1[c][c]c2c([c]1)n[c]n([C]C(c3[c][c]c([c][c]3)[O])=O)c2=O;277.0919:[c]1[c][c]c2c([c]1)n[c]n([C][C]c3[c][c][c]c([c]3)O[C])c2=O;278.093:[c]1[c][c][c]c([c]1)n[c]n[C]C(c2[c][c][c]c([c]2)O[C][C])=O;279.0738:[c]1[c][c]c2c([c]1)n[c]n([C]C(c3[c][c]c([c][c]3)[O])=O)c2=O;295.1039:[c]1[c][c][c]c([c]1)n[c]n[C]C(c2[c][c]c3c([c]2)O[C][C]O3)=O;296.1068:[c]1[c][c][c]c([c]1)n[c]n[C]C(c2[c][c]c3c([c]2)O[C][C]O3)=O;297.1032:[c]1[c][c]c([c][c]1)c(n[C]C(c2[c][c]c3c([c]2)O[C][C]O3)=O)=O;305.0883:[c]1[c][c]c2c([c]1)n[c]n([C]C(c3[c][c][c]c([c]3)O[C][C])=O)c2=O 322.095356928 CNP0010230 C18H14N2O4 261.0628:[C16H10N2O2-H]+;277.0595:[C16H10N2O3-H]+;277.0919:[C17H12N2O2]+H+;278.093:[C17H14N2O2]+;279.0738:[C16H10N2O3]+H+;295.1039:[C17H14N2O3]+H+;296.1068:[C17H14N2O3+H]+H+;297.1032:[C17H13NO4+H]+H+;305.0883:[C18H14N2O3-H]+ UHFFFAOYSA ILEYTZZTYFIPGV 398.50164071072805 261.0628_45.4;277.0595_45.4;277.0919_399.6;278.093_48.1;279.0738_40.9;295.1039_999.0;296.1068_99.9;297.1032_49.0;305.0883_56.3 9 28 924 924_CNP0010230 0.940094705217145 0.8823732553866451 InChI=1S/C18H14N2O4/c21-13-5-1-3-9-7-11-17(23)20-12(18(24)19(11)15(9)13)8-10-4-2-6-14(22)16(10)20/h1-6,11-12,21-22H,7-8H2 1684.0;1684.0;1013.0;1113.0;1324.0;653.0;753.0;1834.0;360.0 2 261.0628:[c]([c])c1[C][C]2C(N3[C]([C]c4[c][c][c][c]c43)C(N2[c]1)=O)=O;277.0595:[c]1[c][c]c(c2c1[C][C]3C(N4[C]([C]c([c])c4[c])C(N32)=O)=O)[O];277.0919:[c]1[c][c][c]c2c1[C][C]N2C([C]3[C]c4[c][c][c]c(c4[N]3)[O])=O;278.093:[c]1[c][c][c]c2c1[C][C]N2C([C]3[C]c4[c][c][c]c(c4[N]3)[O])=O;279.0738:[c]([c])c1[C][C]2C(N3[C]([C]c4[c][c][c]c(c43)[O])C(N2[c]1)=O)=O;295.1039:[c]1[c][c]c(c2c1[C][C]N2C([C]3[C]c4[c][c][c]c(c4[N]3)[O])=O)[O];296.1068:[c]1[c][c]c(c2c1[C][C]N2C([C]3[C]c4[c][c][c]c(c4[N]3)[O])=O)[O];297.1032:[c]([c][c][c][O])[c][C][C]C(N1[C]([C]c2[c][c][c]c(c21)[O])[C]=O)=O;305.0883:[c]1[c][c][c]c2c1[C][C]3C(N4[C]([C]c5[c][c][c]c(c54)[O])C(N32)=O)=O 322.095356928 CNP0244157 C18H14N2O4 261.0628:[C16H10N2O2-H]+;277.0595:[C16H10N2O3-H]+;277.0919:[C17H12N2O2]+H+;278.093:[C17H12N2O2+H]+H+;279.0738:[C16H12N2O3-H]+;295.1039:[C17H14N2O3]+H+;296.1068:[C17H14N2O3+H]+H+;297.1032:[C17H14NO4]+H+;305.0883:[C18H12N2O3]+H+ UHFFFAOYSA GTOVKZDHLOHHHT 398.047160155029 261.0628_45.4;277.0595_45.4;277.0919_399.6;278.093_48.1;279.0738_40.9;295.1039_999.0;296.1068_99.9;297.1032_49.0;305.0883_56.3 9 28 924 924_CNP0244157 0.9329889258256832 0.8815971769459684 InChI=1S/C18H14N2O4/c1-24-18(23)12-7-3-5-9-15(12)20-17(22)13-10-19-14-8-4-2-6-11(14)16(13)21/h2-10H,1H3,(H,19,21)(H,20,22) 1156.0;1070.0;1056.0;1156.0;1056.0;696.0;796.0;2034.0;360.0 2 261.0628:[c]1[c][c][c]c([c]1)n[c][c]C(=Nc2[c][c][c][c]c2[C]=O)[O];277.0595:[c]1[c][c]c([c][c]1)c(c([c])C(=Nc2[c][c][c][c]c2[C]=O)[O])=O;277.0919:[c]1[c][c][c]c([c]1)n[c][c][C]=Nc2[c][c][c][c]c2C(=O)O[C];278.093:[c]1[c][c][c]c([c]1)n[c][c][C]=Nc2[c][c][c][c]c2C(=O)O[C];279.0738:[c]1[c][c][c]c([c]1)n[c][c]C(=Nc2[c][c][c][c]c2C(=O)[O])[O];295.1039:[c]1[c][c][c]c([c]1)n[c][c]C(=Nc2[c][c][c][c]c2C(=O)O[C])[O];296.1068:[c]1[c][c][c]c([c]1)n[c][c]C(=Nc2[c][c][c][c]c2C(=O)O[C])[O];297.1032:[c]1[c][c]c(c([c]1)N=C(c([c])c(c([c])[c][c][c])=O)[O])C(=O)O[C];305.0883:[c]1[c][c]c2c([c]1)n[c]c(c2=O)[C]=Nc3[c][c][c][c]c3C(=O)O[C] 322.095356928 CNP0205699 C18H14N2O4 261.0628:[C16H10N2O2-H]+;277.0595:[C17H9NO3+H]+H+;277.0919:[C17H12N2O2]+H+;278.093:[C17H12N2O2+H]+H+;279.0738:[C16H11N2O3]+;295.1039:[C17H14N2O3]+H+;296.1068:[C17H14N2O3+H]+H+;297.1032:[C17H12NO4+2H]+H+;305.0883:[C18H12N2O3]+H+ UHFFFAOYSA UEBSYOMRFIKEQK 397.6970636199368 261.0628_45.4;277.0595_45.4;277.0919_399.6;278.093_48.1;279.0738_40.9;295.1039_999.0;296.1068_99.9;297.1032_49.0;305.0883_56.3 9 28 924 924_CNP0205699 0.9343417803490252 0.8775430318006037 InChI=1S/C18H14N2O4/c21-15-18(16(22)20-17(23)19-15)10-12-8-4-5-9-13(12)24-14(18)11-6-2-1-3-7-11/h1-9,14H,10H2,(H2,19,20,21,22,23) 1684.0;970.0;753.0;1406.0;610.0;710.0;1814.0;360.0 2 277.0595:[c]1[c][c]c2[C]C3([C](c([c][c])[c])Oc2[c]1)[C]=NC(N=C3[O])=O;277.0919:[c]1[c][c][c]c([c]1)[C]2C([C]c3[c][c][c][c]c3O2)([C]=[N])C(=[N])[O];278.093:[c]1[c][c][c]c([c]1)[C]2[C]([C]c3[c][c][c][c]c3O2)C(=N[C]=O)[O];279.0738:[c]1[c][c][c]c([c]1)[C]([C](C(=[N])[O])C(=[N])[O])Oc2[c][c][c][c][c]2;295.1039:[c]1[c][c][c]c([c]1)[C]2C([C]c3[c][c][c][c]c3O2)(C(=[N])[O])C(=[N])[O];296.1068:[c]1[c][c][c]c([c]1)[C]2C([C]c3[c][c][c][c]c3O2)(C(=[N])[O])C(=[N])[O];297.1032:[c]1[c][c][c]c([c]1)[C]([C]([C][O])C(=N[C]=O)[O])Oc2[c][c][c][c][c]2;305.0883:[c]1[c][c][c]c([c]1)[C]2C3([C]c4[c][c][c][c]c4O2)[C]=NC(N=C3[O])=O 322.095356928 CNP0319263 C18H14N2O4 277.0595:[C16H10N2O3-H]+;277.0919:[C17H12N2O2]+H+;278.093:[C17H13NO3-H]+;279.0738:[C16H12N2O3-H]+;295.1039:[C17H14N2O3]+H+;296.1068:[C17H14N2O3+H]+H+;297.1032:[C17H12NO4+2H]+H+;305.0883:[C18H12N2O3]+H+ UHFFFAOYSA GZNXOWKMBNVVOP 395.8681993018976 277.0595_45.4;277.0919_399.6;278.093_48.1;279.0738_40.9;295.1039_999.0;296.1068_99.9;297.1032_49.0;305.0883_56.3 8 28 924 924_CNP0319263 0.9364705716109787 0.8740095163736501 InChI=1S/C18H14N2O4/c1-23-16-11-9-6-4-3-5-8(9)7-10-12(11)13(14(19)17(16)24-2)15(21)18(22)20-10/h3-7H,19H2,1-2H3,(H,20,22) 920.0;720.0;1303.0;753.0;920.0;653.0;753.0;2034.0;843.0 2 261.0628:[c]1[c][c]c2[c]c3c4c(c2[c]1)[c][c]c(c4C(C([N]3)=O)=O)[N];277.0595:[c]1[c][c]c2[c]c3c4c(c2[c]1)[c]c(c(c4C(C([N]3)=O)=O)[N])[O];277.0919:[c]1[c][c]c2[c]c3c4c(c2[c]1)[c]c(c(c4[C]C([N]3)=O)[N])O[C];278.093:[c]1[c][c]c2[c][c]c3c(c2[c]1)c(c(c(c3[C]=O)[N])O[C])O[C];279.0738:[c]1[c][c]c2[c]c3c4c(c2[c]1)[c]c(c(c4C(C([N]3)=O)=O)[N])[O];295.1039:[c]1[c][c]c2[c]c(c3c(c2[c]1)c(c(c(c3[C]=O)[N])O[C])O[C])[N];296.1068:[c]1[c][c]c2[c]c(c3c(c2[c]1)c(c(c(c3[C]=O)[N])O[C])O[C])[N];297.1032:[c]([c])c1c([c])[c][c]c2c1c(c(c(c2C([C]=O)=O)[N])O[C])O[C];305.0883:[c]1[c][c]c2[c]c3c4c(c2[c]1)c(c(c(c4[C]C([N]3)=O)[N])O[C])O[C] 322.095356928 CNP0132928 C18H14N2O4 261.0628:[C16H6N2O2+2H]+H+;277.0595:[C16H8N2O3]+H+;277.0919:[C17H10N2O2+2H]+H+;278.093:[C17H13NO3-H]+;279.0738:[C16H8N2O3+2H]+H+;295.1039:[C17H14N2O3]+H+;296.1068:[C17H14N2O3+H]+H+;297.1032:[C17H12NO4+2H]+H+;305.0883:[C18H14N2O3-H]+ UHFFFAOYSA MOPQXOKPRKUOGM 394.2741961150642 261.0628_45.4;277.0595_45.4;277.0919_399.6;278.093_48.1;279.0738_40.9;295.1039_999.0;296.1068_99.9;297.1032_49.0;305.0883_56.3 9 28 924 924_CNP0132928 0.9350511040287355 0.8698662665734734 InChI=1S/C18H14N2O4/c1-20-15-13-11(16(21)18(20)22)6-7-19-14(13)12-8-9(23-2)4-5-10(12)17(15)24-3/h4-8H,1-3H3 920.0;720.0;1303.0;1353.0;920.0;653.0;753.0;1325.0;843.0 2 261.0628:[c]1[c][c][c]c2c1[c]c3c4c([c][c]nc24)C(C(N3[C])=O)=O;277.0595:[c]1[c][c][c]c2c1c(c3c4c([c][c]nc24)C(C(N3[C])=O)=O)[O];277.0919:[c]1[c][c][c]c2c1c(c3c4c([c][c]nc24)[C]C(N3[C])=O)O[C];278.093:[c]1[c]c([c]c2c1c([c]c3c([c][c]nc23)[C][C]=O)O[C])O[C];279.0738:[c]1[c][c][c]c2c1c(c3c4c([c][c]nc24)C(C(N3[C])=O)=O)[O];295.1039:[c]1[c]c([c]c2c1c(c(c3c([c][c]nc23)[C]=O)[N][C])O[C])O[C];296.1068:[c]1[c]c([c]c2c1c(c(c3c([c][c]nc23)[C]=O)[N][C])O[C])O[C];297.1032:[c]1[c]c([c]c2c1c(c3c(c([c])C(C(N3[C])=O)=O)[c]2)O[C])O[C];305.0883:[c]1[c]c([c]c2c1c(c3c4c([c][c]nc24)[C]C(N3[C])=O)O[C])O[C] 322.095356928 CNP0209803 C18H14N2O4 261.0628:[C16H6N2O2+2H]+H+;277.0595:[C16H8N2O3]+H+;277.0919:[C17H10N2O2+2H]+H+;278.093:[C17H11NO3]+H+;279.0738:[C16H8N2O3+2H]+H+;295.1039:[C17H14N2O3]+H+;296.1068:[C17H14N2O3+H]+H+;297.1032:[C17H13NO4+H]+H+;305.0883:[C18H14N2O3-H]+ UHFFFAOYSA VBXQWWHNFRKNSR 392.40513582033606 261.0628_45.4;277.0595_45.4;277.0919_399.6;278.093_48.1;279.0738_40.9;295.1039_999.0;296.1068_99.9;297.1032_49.0;305.0883_56.3 9 28 924 924_CNP0209803 0.9325508829848554 0.8698662665734734 InChI=1S/C18H14N2O4/c1-20-15-13-11(16(21)18(20)22)6-7-19-14(13)10-5-4-9(23-2)8-12(10)17(15)24-3/h4-8H,1-3H3 920.0;720.0;1303.0;1353.0;920.0;653.0;753.0;1325.0;843.0 2 261.0628:[c]1[c][c][c]c2c1c3c4c([c][c]n3)C(C(N([C])c4[c]2)=O)=O;277.0595:[c]1[c][c][c]c2c1c3c4c([c][c]n3)C(C(N([C])c4c2[O])=O)=O;277.0919:[c]1[c][c][c]c2c1c3c4c([c][c]n3)[C]C(N([C])c4c2O[C])=O;278.093:[c]1[c]c([c]c2c1c3c(c([c][c]n3)[C][C]=O)[c]c2O[C])O[C];279.0738:[c]1[c][c][c]c2c1c3c4c([c][c]n3)C(C(N([C])c4c2[O])=O)=O;295.1039:[c]1[c]c([c]c2c1c3c(c([c][c]n3)[C]=O)c(c2O[C])[N][C])O[C];296.1068:[c]1[c]c([c]c2c1c3c(c([c][c]n3)[C]=O)c(c2O[C])[N][C])O[C];297.1032:[c]1[c]c([c]c2c1[c]c3c([c])C(C(N([C])c3c2O[C])=O)=O)O[C];305.0883:[c]1[c]c([c]c2c1c3c4c([c][c]n3)[C]C(N([C])c4c2O[C])=O)O[C] 322.095356928 CNP0239946 C18H14N2O4 261.0628:[C16H6N2O2+2H]+H+;277.0595:[C16H8N2O3]+H+;277.0919:[C17H10N2O2+2H]+H+;278.093:[C17H11NO3]+H+;279.0738:[C16H8N2O3+2H]+H+;295.1039:[C17H14N2O3]+H+;296.1068:[C17H14N2O3+H]+H+;297.1032:[C17H13NO4+H]+H+;305.0883:[C18H14N2O3-H]+ UHFFFAOYSA XISBOSGBWCHVLA 392.40513582033606 261.0628_45.4;277.0595_45.4;277.0919_399.6;278.093_48.1;279.0738_40.9;295.1039_999.0;296.1068_99.9;297.1032_49.0;305.0883_56.3 9 28 924 924_CNP0239946 0.9322631952517977 0.8635293642114751 InChI=1S/C18H14N2O4/c1-23-12-8-7-11-13-15(9-5-3-4-6-10(9)16(13)21)20(19)18(22)14(11)17(12)24-2/h3-8H,19H2,1-2H3 920.0;720.0;1303.0;816.0;920.0;653.0;753.0;843.0;1487.0 2 205.003:[c]1[c][c]c-2c([c]1)C(c3c([c])[c]c(nc23)=O)=O;261.0628:[c]1[c][c]c-2c([c]1)C(c3c4[c][c][c][c]c4c(n(c23)[N])=O)=O;277.0595:[c]1[c][c]c-2c([c]1)C(c3c4[c][c][c]c(c4c(n(c23)[N])=O)[O])=O;277.0919:[c]1[c][c]c-2c([c]1)[C]c3c4[c][c][c]c(c4c(n(c23)[N])=O)O[C];278.093:[c]1[c][c]c-2c([c]1)C(c(c3[c][c]c(c([c]3)O[C])O[C])c2[n])=O;279.0738:[c]1[c][c]c-2c([c]1)C(c3c4[c][c][c]c(c4c(n(c23)[N])=O)[O])=O;295.1039:[c]1[c][c]c-2c([c]1)C(c(c3[c][c]c(c([c]3)O[C])O[C])c2n[N])=O;296.1068:[c]1[c][c]c-2c([c]1)C(c(c3[c][c]c(c([c]3)O[C])O[C])c2n[N])=O;305.0883:[c]1[c][c]c-2c([c]1)[C]c3c4[c][c]c(c(c4c(n(c23)[N])=O)O[C])O[C] 322.095356928 CNP0409851 C18H14N2O4 205.003:[C13H4NO2-H]+;261.0628:[C16H6N2O2+2H]+H+;277.0595:[C16H8N2O3]+H+;277.0919:[C17H10N2O2+2H]+H+;278.093:[C17H11NO3]+H+;279.0738:[C16H8N2O3+2H]+H+;295.1039:[C17H14N2O3]+H+;296.1068:[C17H14N2O3+H]+H+;305.0883:[C18H14N2O3-H]+ UHFFFAOYSA FTRFXTOAENYANA 389.5464975128231 205.003_77.2;261.0628_45.4;277.0595_45.4;277.0919_399.6;278.093_48.1;279.0738_40.9;295.1039_999.0;296.1068_99.9;305.0883_56.3 9 28 924 924_CNP0409851 0.928934217035554 0.8361212388666452 InChI=1S/C18H14N2O4/c1-24-18(23)11-6-8-12(9-7-11)20-17(22)14-10-19-15-5-3-2-4-13(15)16(14)21/h2-10H,1H3,(H,19,21)(H,20,22) 1156.0;1070.0;1303.0;1170.0;1056.0;696.0;796.0;2034.0;843.0 2 261.0628:[c]1[c][c][c]c([c]1)n[c][c]C([N]c2[c][c]c([c][c]2)[C]=O)=O;277.0595:[c]1[c][c]c([c][c]1)c(c([c])C([N]c2[c][c]c([c][c]2)[C]=O)=O)=O;277.0919:[c]1[c][c]c2c([c]1)n[c]c([c]2)C([N]c3[c][c]c([c][c]3)[C]=O)=O;278.093:[c]1[c][c]c([c][c]1)c(c([c])C([N]c2[c][c]c([c][c]2)[C]=O)=O)=O;279.0738:[c]1[c][c][c]c([c]1)n[c][c]C([N]c2[c][c]c([c][c]2)C(=O)[O])=O;295.1039:[c]1[c][c][c]c([c]1)n[c][c]C([N]c2[c][c]c([c][c]2)C(=O)O[C])=O;296.1068:[c]1[c][c][c]c([c]1)n[c][c]C([N]c2[c][c]c([c][c]2)C(=O)O[C])=O;297.1032:[c]([c])[c]c([c])c(c([c])C([N]c1[c][c]c([c][c]1)C(=O)O[C])=O)=O;305.0883:[c]1[c][c]c2c([c]1)n[c]c([c]2)C([N]c3[c][c]c([c][c]3)C(=O)O[C])=O 322.095356928 CNP0159020 C18H14N2O4 261.0628:[C16H10N2O2-H]+;277.0595:[C17H9NO3+H]+H+;277.0919:[C17H10N2O2+2H]+H+;278.093:[C17H9NO3+2H]+H+;279.0738:[C16H11N2O3]+;295.1039:[C17H14N2O3]+H+;296.1068:[C17H14N2O3+H]+H+;297.1032:[C17H12NO4+2H]+H+;305.0883:[C18H14N2O3-H]+ UHFFFAOYSA MYUJYCFNCZKLKC 377.1824255148544 261.0628_45.4;277.0595_45.4;277.0919_399.6;278.093_48.1;279.0738_40.9;295.1039_999.0;296.1068_99.9;297.1032_49.0;305.0883_56.3 9 28 924 924_CNP0159020 0.9097729728116593 0.8020280983001002 InChI=1S/C12H18O10/c1-2-3(13)4(14)8-11(19-2)21-9-6(16)5(15)7(10(17)18)20-12(9)22-8/h2-9,11-16H,1H3,(H,17,18) 696.0;808.0;348.0;448.0;708.0;1504.0;360.0 2 261.0628:[C]1([C]O[C]2[C]([C]1[O])O[C]3[C]([C]([C]([C]O3)[O])[O])O2)[O];277.0595:[C]([C][O])([C]1[C]O[C]2[C]([C]([C](C(=O)[O])O[C]2O1)[O])[O])[O];277.0919:[C]1([C])[C]([C]([C]2[C](O1)O[C]3[C]([C]([C]O[C]3O2)[O])[O])[O])[O];278.093:[C]1([C])[C]([C]([C]2[C](O1)O[C]3[C]([C]([C]O[C]3O2)[O])[O])[O])[O];279.0738:[C]([C][O])([C]1[C]O[C]2[C]([C]([C](C(=O)[O])O[C]2O1)[O])[O])[O];295.1039:[C]([C])O[C][C]([C]([C][O])[O])O[C]O[C]([C]([C][O])[O])C(=O)[O];305.0883:[C]1([C])[C][C]([C]2[C](O1)O[C]3[C]([C]([C](C(=O)[O])O[C]3O2)[O])[O])[O] 322.089996776 CNP0224406 C12H18O10 261.0628:[C10H13O8]+;277.0595:[C10H14O9-H]+;277.0919:[C11H16O8]+H+;278.093:[C11H16O8+H]+H+;279.0738:[C10H14O9]+H+;295.1039:[C11H17O9+H]+H+;305.0883:[C12H16O9]+H+ UHFFFAOYSA GPNBVTXKEGZPLX 361.8026781115483 261.0628_45.4;277.0595_45.4;277.0919_399.6;278.093_48.1;279.0738_40.9;295.1039_999.0;305.0883_56.3 7 28 924 924_CNP0224406 0.8741684120638259 0.7953804353757243 InChI=1S/C18H14N2O4/c1-19-17-13(3-2-4-15(17)22)11-16(23)18(24)20-10-9-12-5-7-14(21)8-6-12/h2-11,21-23H,(H,20,24) 1684.0;765.0;1684.0;665.0;1324.0;1324.0;1733.0;305.0;360.0 2 261.0628:[c]([c])c([C]=C(C([N][C]=[C]c1[c][c][c][c][c]1)=O)[O])[c][N+]#[C-];277.0595:[c]1[c][c]c([c]c1[C]=C(C([N][C]=[C]c2[c][c][c][c][c]2)=O)[O])[O];277.0919:[c]1[c][c][c]c(c1[C]=C(C([N][C]=[C]c([c][c])[c][c])=O)[O])[N+]#[C-];278.093:[c]1[c][c]c([c]c1[C]=C(C([N][C]=[C]c2[c][c][c][c][c]2)=O)[O])[O];279.0738:[c]([c])c([C]=C(C([N][C]=[C]c1[c][c]c([c][c]1)[O])=O)[O])[c][N+]#[C-];295.1039:[c]1[c][c]c(c(c1[C]=C(C([N][C]=[C]c([c][c])[c][c])=O)[O])[N+]#[C-])[O];296.1068:[c]1[c][c]c(c(c1[C]=C([C][N][C]=[C]c2[c][c]c([c][c]2)[O])[O])[N+])[O];297.1032:[c]1[c][c]c([c]c1[C]=C(C([N][C]=[C]c2[c][c]c([c][c]2)[O])=O)[O])[O];305.0883:[c]1[c][c]c(c(c1[C]=C(C([N][C]=[C]c2[c][c][c][c][c]2)=O)[O])[N+]#[C-])[O] 322.095356928 CNP0025454 C18H14N2O4 261.0628:[C16H10N2O2-H]+;277.0595:[C17H12NO3-H]+;277.0919:[C17H11N2O2+H]+H+;278.093:[C17H12NO3]+;279.0738:[C16H12N2O3-H]+;295.1039:[C17H13N2O3+H]+H+;296.1068:[C17H14N2O3+H]+H+;297.1032:[C17H14NO4]+H+;305.0883:[C18H12N2O3]+H+ UHFFFAOYSA VHPLTOAASMSUJA 358.803852690943 261.0628_45.4;277.0595_45.4;277.0919_399.6;278.093_48.1;279.0738_40.9;295.1039_999.0;296.1068_99.9;297.1032_49.0;305.0883_56.3 9 28 924 924_CNP0025454 0.8853829308164408 0.755544823345496 InChI=1S/C18H14N2O4/c21-14-7-3-1-5-11(14)9-13-16(22)20-18(17(23)19-13)10-12-6-2-4-8-15(12)24-18/h1-9,21H,10H2,(H,19,23)(H,20,22) 1684.0;1684.0;1521.0;753.0;1324.0;1061.0;2144.0;1814.0;360.0 2 261.0628:[c][c][c][c][C]=C1[C]=NC2([C]c3[c][c][c][c]c3O2)C(=N1)[O];277.0595:[c]1[c][c]c2[C]C3(C(=NC(=[C][c][c][c][c])C(=N3)[O])[O])Oc2[c]1;277.0919:[c]1[c][c]c([C]=[C]N=C(C2([C]c3[c][c][c][c]c3O2)[N])[O])[c][c]1;278.093:[c]1[c][c]c([C]=[C]N=C([C]2[C]c3[c][c][c][c]c3O2)[O])c([c]1)[O];279.0738:[c][c][c][c][C]=C1C(=NC2([C]c3[c][c][c][c]c3O2)C(=N1)[O])[O];295.1039:[c]1[c][c]c([C]=[C]N=C(C2([C]c3[c][c][c][c]c3O2)[N])[O])c([c]1)[O];296.1068:[c]1[c][c]c([C][C]2C(=NC(=[C]c([c])c([c][c])[O])C(=N2)[O])[O])[c][c]1;297.1032:[c]1[c][c]c([C]=[C]C(=N[C]([C][O])Oc2[c][c][c][c][c]2)[O])c([c]1)[O];305.0883:[c]1[c][c]c([C]=C2C(=NC3([C]c4[c][c][c][c]c4O3)C(=N2)[O])[O])[c][c]1 322.095356928 CNP0339930 C18H14N2O4 261.0628:[C16H10N2O2-H]+;277.0595:[C16H10N2O3-H]+;277.0919:[C17H10N2O2+2H]+H+;278.093:[C17H13NO3-H]+;279.0738:[C16H12N2O3-H]+;295.1039:[C17H13N2O3+H]+H+;296.1068:[C17H13N2O3+2H]+H+;297.1032:[C17H12NO4+2H]+H+;305.0883:[C18H12N2O3]+H+ UHFFFAOYSA OMZTVPPJRIMQEW 340.8336205415996 261.0628_45.4;277.0595_45.4;277.0919_399.6;278.093_48.1;279.0738_40.9;295.1039_999.0;296.1068_99.9;297.1032_49.0;305.0883_56.3 9 28 924 924_CNP0339930 0.868819215582091 0.7208777067031913 InChI=1S/C18H14N2O4/c1-24-18(23)11-6-8-12(9-7-11)19-17(22)14-10-16(21)20-15-5-3-2-4-13(14)15/h2-10H,1H3,(H,19,22)(H,20,21) 1585.0;1584.0;1303.0;1325.0;1325.0;1325.0;2167.0;2449.0;360.0 2 261.0628:[c]1[c][c]c(c([c])C([N]c2[c][c]c([c][c]2)[C]=O)=O)c([c]1)[n];277.0595:[c]([c])c1c([c])c([c]c(n1)[O])C([N]c2[c][c]c([c][c]2)[C]=O)=O;277.0919:[c]1[c][c]c2c([c]c(nc2[c]1)[O])[C][N]c3[c][c]c([c][c]3)[C]=O;278.093:[c]1[c][c]c(c([c])C([N]c2[c][c]c([c][c]2)C(=O)O[C])=O)[c][c]1;279.0738:[c]1[c][c]c([c]C([N]c2[c][c]c([c][c]2)C(=O)O[C])=O)c([c]1)[n];295.1039:[c]1[c][c]c(c([c])C([N]c2[c][c]c([c][c]2)C(=O)O[C])=O)c([c]1)[n];296.1068:[c]([c])c1c([c])c([c]c(n1)[O])[C][N]c2[c][c]c([c][c]2)C(=O)O[C];297.1032:[c]([c][c][c]c([c][c][O])C([N]c([c])[c][c]c([c])C(=O)O[C])=O)[c];305.0883:[c]1[c][c]c2c([c][c]nc2[c]1)C([N]c3[c][c]c([c][c]3)C(=O)O[C])=O 322.095356928 CNP0158593 C18H14N2O4 261.0628:[C16H9N2O2]+;277.0595:[C16H9N2O3]+;277.0919:[C17H10N2O2+2H]+H+;278.093:[C17H13NO3-H]+;279.0738:[C16H12N2O3-H]+;295.1039:[C17H13N2O3+H]+H+;296.1068:[C17H13N2O3+2H]+H+;297.1032:[C17H14NO4]+H+;305.0883:[C18H12N2O3]+H+ UHFFFAOYSA KFOPZCLLPWNWBA 325.1949469462786 261.0628_45.4;277.0595_45.4;277.0919_399.6;278.093_48.1;279.0738_40.9;295.1039_999.0;296.1068_99.9;297.1032_49.0;305.0883_56.3 9 28 924 924_CNP0158593 0.847860842634899 0.7094230396908979 InChI=1S/C18H14N2O4/c1-23-18(22)14-8-12-11-4-2-3-5-13(11)19-16(12)17(20-14)15-7-6-10(9-21)24-15/h2-8,19,21H,9H2,1H3 908.0;708.0;1191.0;1291.0;908.0;2067.0;2167.0;2549.0;360.0 2 261.0628:[c]1[c][c]c2c3[c]c([C]=O)nc(-c4[c][c][c]o4)c3nc2[c]1;277.0595:[c]1[c][c]c2c3[c]c(C(=O)[O])nc(-c4[c][c][c]o4)c3nc2[c]1;277.0919:[c]1[c][c]c2c3[c]c([C]O[C])nc(-c4[c][c][c]o4)c3nc2[c]1;278.093:[c]1[c][c]c2c3[c]c([C]O[C])nc(-c4[c][c][c]o4)c3nc2[c]1;279.0738:[c]1[c][c]c2c3[c]c(C(=O)[O])nc(-c4[c][c][c]o4)c3nc2[c]1;295.1039:[c]([c])c1c([c])c2[c]c([C]O[C])nc(-c3[c][c]c([C][O])o3)c2n1;296.1068:[c]([c])c1c([c])c2[c]c([C]O[C])nc(-c3[c][c]c([C][O])o3)c2n1;297.1032:[c]([c])c([c][c]c(C(=O)O[C])n[c]-c1[c][c]c([C][O])o1)[c][c][c];305.0883:[c]1[c][c]c2c3[c]c(C(=O)O[C])nc(-c4[c][c]c([C])o4)c3nc2[c]1 322.095356928 CNP0342319 C18H14N2O4 261.0628:[C16H6N2O2+2H]+H+;277.0595:[C16H8N2O3]+H+;277.0919:[C17H11N2O2+H]+H+;278.093:[C17H11N2O2+2H]+H+;279.0738:[C16H8N2O3+2H]+H+;295.1039:[C17H13N2O3+H]+H+;296.1068:[C17H13N2O3+2H]+H+;297.1032:[C17H13NO4+H]+H+;305.0883:[C18H12N2O3]+H+ UHFFFAOYSA BQMIHWBNJGZYRR 320.0276352140492 261.0628_45.4;277.0595_45.4;277.0919_399.6;278.093_48.1;279.0738_40.9;295.1039_999.0;296.1068_99.9;297.1032_49.0;305.0883_56.3 9 28 924 924_CNP0342319 0.8406770221505155 0.6766301543546276 InChI=1S/C18H20Cl2O/c1-17(2)13-9-15(17)18(3,4)16(21)12(13)7-10-5-6-11(19)8-14(10)20/h5-8,13,15H,9H2,1-4H3 1244.0;1324.0;1150.0;1044.0;696.0;2020.0;1224.0;796.0;1920.0;843.0;2120.0;2120.0 2 118.9483:c([c])([c][c]Cl)Cl;120.9794:[c]1[c]c([C])c([c][c]1)Cl;131.0857:[c]([c])[C]=[C][C]1[C][C]C1([C])[C];132.9625:[c]([c])c([c][c]Cl)Cl;133.0993:[c]([c])[C]=[C][C]1[C][C]C1([C])[C];187.9906:[c]([C]=[C][C]=O)c([c]c([c])Cl)Cl;237.147:c([c])([C]=[C][C]1[C][C](C1([C])[C])[C]([C])[C])c([c])Cl;277.0595:[c]1[c]c([C]=[C][C]2[C][C]([C]2[C])[C]([C])[C])c([c]c1Cl)Cl;279.0738:[c]1[c]c([C]=[C][C]2[C][C]([C]2[C])[C]([C])[C])c([c]c1Cl)Cl;295.1039:[c]1[c]c([C]=[C][C]2[C][C](C2([C])[C])[C]([C])[C])c([c]c1Cl)Cl;296.1068:[c]1[c]c([C]=[C][C]2[C][C](C2([C])[C])[C]([C])[C])c([c]c1Cl)Cl;305.0883:[c]1[c]c([C]=C2[C]3[C][C](C3([C])[C])C([C])([C])[C]2)c([c]c1Cl)Cl 322.08912062 CNP0209986 C18H20Cl2O 118.9483:[C4H2Cl2-H]+;120.9794:[C7H4Cl-2H]+;131.0857:[C10H12-H]+;132.9625:[C5H3Cl2]+;133.0993:[C10H12]+H+;187.9906:[C8H3Cl2O+2H]+H+;237.147:[C15H19Cl+2H]+H+;277.0595:[C16H17Cl2-2H]+;279.0738:[C16H17Cl2]+;295.1039:[C17H20Cl2]+H+;296.1068:[C17H20Cl2+H]+H+;305.0883:[C18H20Cl2-H]+ UHFFFAOYSA OUQWAKQRJZOSSG 305.2344455953632 118.9483_37.2;120.9794_60.8;131.0857_37.2;132.9625_218.0;133.0993_42.7;187.9906_37.2;237.147_47.2;277.0595_45.4;279.0738_40.9;295.1039_999.0;296.1068_99.9;305.0883_56.3 12 28 924 924_CNP0209986 0.8114432392345433 0.6447164509531265 InChI=1S/C18H14N2O4/c21-12-6-4-11(5-7-12)8-9-19-18(24)14-10-16(23)13-2-1-3-15(22)17(13)20-14/h1-10,21-22H,(H,19,24)(H,20,23) 1684.0;1684.0;1684.0;1784.0;1324.0;1324.0;2449.0;360.0 2 261.0628:[c]([c])c1c([c]c(C(=N[C]=[C]c2[c][c][c][c][c]2)[O])n[c]1)[O];277.0595:[c]1[c]c([c][c][c]1)[C]=[C]N=C(c2[c]c(c([c])c([c][O])n2)[O])[O];277.0919:[c]1[c][c][c]c2c1c([c]c(C(=N[C]=[C]c([c][c])[c][c])[O])n2)[O];278.093:[c]1[c][c][c]c2c1c([c]c(C(=N[C]=[C]c([c][c])[c][c])[O])n2)[O];279.0738:[c]([c])c1c([c]c(C(=N[C]=[C]c2[c][c]c([c][c]2)[O])[O])n[c]1)[O];295.1039:[c]1[c][c]c(c2c1c([c]c(C(=N[C]=[C]c([c][c])[c][c])[O])n2)[O])[O];297.1032:[c]([c][c][c][O])[c]c([c][c]C(=N[C]=[C]c([c])[c][c]c([c])[O])[O])[O];305.0883:[c]1[c][c]c(c2c1c([c]c(C(=N[C]=[C]c3[c][c][c][c][c]3)[O])n2)[O])[O] 322.095356928 CNP0401360 C18H14N2O4 261.0628:[C16H10N2O2-H]+;277.0595:[C16H10N2O3-H]+;277.0919:[C17H11N2O2+H]+H+;278.093:[C17H11N2O2+2H]+H+;279.0738:[C16H12N2O3-H]+;295.1039:[C17H13N2O3+H]+H+;297.1032:[C17H14NO4]+H+;305.0883:[C18H12N2O3]+H+ UHFFFAOYSA KWKWBUHGGDKPDV 290.8378635010532 261.0628_45.4;277.0595_45.4;277.0919_399.6;278.093_48.1;279.0738_40.9;295.1039_999.0;297.1032_49.0;305.0883_56.3 8 28 924 924_CNP0401360 0.8057906115360048 0.6327772958400737 InChI=1S/C18H14N2O4/c1-24-18(23)11-6-8-12(9-7-11)20-17(22)16(21)14-10-19-15-5-3-2-4-13(14)15/h2-10,19H,1H3,(H,20,22) 1584.0;1303.0;1685.0;1584.0;2067.0;2167.0;2549.0;360.0 2 277.0595:[c]([c])c1c([c])c([c]n1)C(C(=Nc2[c][c]c([c][c]2)[C]=O)[O])=O;277.0919:[c]1[c][c]c2c([c]nc2[c]1)[C]C(=Nc3[c][c]c([c][c]3)[C]=O)[O];278.093:[c]1[c][c]c([c]C([C]=Nc2[c][c]c([c][c]2)C(=O)O[C])=O)[c][c]1;279.0738:[c]([c])c1[c]c([c]n1)C([C]=Nc2[c][c]c([c][c]2)C(=O)O[C])=O;295.1039:[c]([c])c1c([c])c([c]n1)[C]C(=Nc2[c][c]c([c][c]2)C(=O)O[C])[O];296.1068:[c]([c])c1c([c])c([c]n1)[C]C(=Nc2[c][c]c([c][c]2)C(=O)O[C])[O];297.1032:[c]([c][c][c]c([c])C(C(=Nc([c])[c][c]c([c])C(=O)O[C])[O])=O)[c];305.0883:[c]1[c][c]c2c([c]nc2[c]1)C([C]=Nc3[c][c]c([c][c]3)C(=O)O[C])=O 322.095356928 CNP0387557 C18H14N2O4 277.0595:[C16H9N2O3]+;277.0919:[C17H10N2O2+2H]+H+;278.093:[C17H10NO3+H]+H+;279.0738:[C16H10N2O3]+H+;295.1039:[C17H13N2O3+H]+H+;296.1068:[C17H13N2O3+2H]+H+;297.1032:[C17H13NO4+H]+H+;305.0883:[C18H12N2O3]+H+ UHFFFAOYSA LVAWXKZAAWDXBY 285.45199447296415 277.0595_45.4;277.0919_399.6;278.093_48.1;279.0738_40.9;295.1039_999.0;296.1068_99.9;297.1032_49.0;305.0883_56.3 8 28 924 924_CNP0387557 0.7964067929987676 1.0 InChI=1S/C18H30O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-16(21)25-14(15(19)20)18(13,24)17(22)23/h13-14,24H,2-12H2,1H3,(H,19,20)(H,22,23) 796.0;1244.0;1056.0;1056.0;348.0;1244.0;1256.0;1156.0;1256.0;1244.0;1256.0;1244.0;1044.0;1044.0;1144.0;348.0;1044.0;1244.0;1044.0;796.0;1244.0;1244.0;1044.0;808.0;1056.0;696.0;708.0;796.0;348.0;448.0;1156.0;708.0;808.0 2 55.0542:[C]([C])[C][C];81.0692:[C]([C])[C][C][C][C];83.0491:[C]([C])[C][C][C]=O;85.0266:[C]([C])[C]C(=O)[O];85.1012:[C]([C])[C][C][C][C];95.0854:[C]([C])[C][C][C][C][C];97.017:[C]([C])[C][C]C(=O)[O];101.0596:[C]([C])[C][C]C(=O)[O];102.0638:[C]([C])[C][C]C(=O)[O];109.1021:[C]([C])[C][C][C][C][C][C];111.0438:[C]([C])[C][C][C]C(=O)[O];127.0387:[C]([C])[C][C][C](C(=O)[O])[O];129.0546:[C]([C])[C][C][C](C(=O)[O])[O];130.0585:[C]([C])[C][C][C](C(=O)[O])[O];145.0492:[C]([C])[C]C(=O)O[C]C(=O)[O];155.1789:[C]([C])[C][C][C][C][C][C][C][C][C];157.0814:[C]([C])[C][C][C][C][C](C(=O)[O])[O];183.0609:[C]([C])[C][C][C][C]C(=O)O[C]C(=O)[O];185.0809:[C]([C])[C][C][C][C]C(=O)O[C]C(=O)[O];187.061:[C]([C])[C][C]1C(=O)O[C]C1(C(=O)[O])[O];197.0804:[C]([C])[C][C][C][C][C]C(=O)O[C]C(=O)[O];211.0943:[C]([C])[C][C][C][C][C][C]C(=O)O[C]C(=O)[O];213.1096:[C]([C])[C][C][C][C][C][C]C(=O)O[C]C(=O)[O];215.0532:[C]([C])[C][C]1C(=O)O[C]([C]=O)C1(C(=O)[O])[O];217.0677:[C]([C])[C][C][C]C([C](C(=O)[O])[O])(C(=O)[O])[O];227.0881:[C]([C])[C][C][C][C][C]1C(=O)O[C]C1(C(=O)[O])[O];295.1951:[C]([C])[C][C][C][C][C][C][C][C][C][C][C]1C(=O)O[C]C1([C]=O)[O];299.1875:[C]([C])[C][C][C][C][C][C][C][C][C][C]1C(=O)O[C]C1(C(=O)[O])[O];313.2049:[C]([C])[C][C][C][C][C][C][C][C][C][C][C]1C(=O)O[C]C1(C(=O)[O])[O];314.2077:[C]([C])[C][C][C][C][C][C][C][C][C][C][C]1C(=O)O[C]C1(C(=O)[O])[O];317.2021:[C]([C])[C][C][C][C][C][C][C][C][C][C]C([C](C(=O)[O])[O])(C(=O)[O])[O];331.2162:[C]([C])[C][C][C][C][C][C][C][C][C][C][C]C([C](C(=O)[O])[O])(C(=O)[O])[O];332.2197:[C]([C])[C][C][C][C][C][C][C][C][C][C][C]C([C](C(=O)[O])[O])(C(=O)[O])[O] 358.1991532999999 CNP0357466 C18H30O7 55.0542:[C4H8-H]+;81.0692:[C6H11-2H]+;83.0491:[C5H7O]+;85.0266:[C4H5O2]+;85.1012:[C6H13]+;95.0854:[C7H13-2H]+;97.017:[C5H7O2-2H]+;101.0596:[C5H7O2+H]+H+;102.0638:[C5H7O2+2H]+H+;109.1021:[C8H15-2H]+;111.0438:[C6H9O2-2H]+;127.0387:[C6H9O3-2H]+;129.0546:[C6H9O3]+;130.0585:[C6H9O3]+H+;145.0492:[C6H7O4+H]+H+;155.1789:[C11H23]+;157.0814:[C8H13O3]+;183.0609:[C9H13O4-2H]+;185.0809:[C9H13O4]+;187.061:[C8H9O5+H]+H+;197.0804:[C10H15O4-2H]+;211.0943:[C11H17O4-2H]+;213.1096:[C11H17O4]+;215.0532:[C9H9O6+H]+H+;217.0677:[C9H13O6]+;227.0881:[C11H15O5]+;295.1951:[C17H26O4]+H+;299.1875:[C16H25O5+H]+H+;313.2049:[C17H28O5]+H+;314.2077:[C17H28O5+H]+H+;317.2021:[C16H27O6+H]+H+;331.2162:[C17H30O6]+H+;332.2197:[C17H30O6+H]+H+ UHFFFAOYSA GVLRAQXHGZVPNP 636.9592037705545 55.0542_79.0;81.0692_82.6;83.0491_172.6;85.0266_44.5;85.1012_79.9;95.0854_154.4;97.017_41.8;101.0596_635.7;102.0638_89.0;109.1021_42.7;111.0438_463.2;127.0387_66.3;129.0546_908.2;130.0585_54.5;145.0492_79.9;155.1789_52.7;157.0814_41.8;183.0609_45.4;185.0809_37.2;187.061_36.3;197.0804_70.8;211.0943_44.5;213.1096_42.7;215.0532_37.2;217.0677_58.1;227.0881_39.1;295.1951_290.6;299.1875_46.3;313.2049_345.1;314.2077_90.8;317.2021_57.2;331.2162_890.0;332.2197_136.2 33 60 1439 1439_CNP0357466 0.844784691321273 0.8876583707726553 InChI=1S/C19H26N4O3/c1-12(2)20-19(26)23-8-7-13(10-18(24)25)14(11-23)9-17-21-15-5-3-4-6-16(15)22-17/h3-6,12-14H,7-11H2,1-2H3,(H,20,26)(H,21,22)(H,24,25) 1001.0;1013.0;970.0;796.0;1201.0;610.0;753.0;1201.0;2122.0;1922.0;448.0;753.0;2020.0;653.0;753.0;1113.0;1013.0;1201.0;708.0;348.0;348.0;448.0;1596.0;1596.0;2167.0;2122.0;1226.0 2 55.0542:[C][C][C][C];83.0491:[C][C][C][C][C]=O;83.0605:[C]([C])([C])N=[C][N];85.0266:[C]([C])[C]C(=O)[O];97.017:[C]([C]C(=O)[O])[C][C];101.0596:[C]([C])([C])N=C([N])[O];102.0638:[C][C][C][C]C(=O)[O];111.0438:[C]([C])[N]C(=N[C][C])[O];127.0387:[c]1[c][c]c([c][c]1)n[c][C][C];129.0546:[c]1[c][c]c([c][c]1)n[c][C][C];130.0585:[c]1[c][c]c2c([c]1)nc([C])n2;157.0814:[c]1[c][c]c2c([c]1)nc([C][C][C])n2;163.0587:[C]([C]C(=O)[O])[C][C]c1n[c][c]n1;185.0809:[C]1[C][C]([C]C(=O)[O])[C][C]N1C(=[N])[O];197.0804:[C]1[C][C]([C]C(=O)[O])[C]([C])[C]N1C(=[N])[O];211.0943:[c]1[c][c]c2c([c]1)nc([C][C]([C])[C][C][C]=O)n2;213.1096:[c]1[c][c]c2c([c]1)nc([C][C]([C])[C][C][C]=O)n2;227.0881:[c]1[c][c]c2c([c]1)nc([C][C][C]N([C])C(=[N])[O])n2;295.1951:[c]1[c][c]c2c([c]1)nc([C][C]3[C]N([C][C][C]3[C])[C]=N[C]([C])[C])n2;299.1875:[c]1[c][c]c2c([c]1)nc([C][C]3[C]N([C][C][C]3)C(=N[C]([C])[C])[O])n2;313.2049:[c]1[c][c]c2c([c]1)nc([C][C]3[C]N([C][C][C]3[C])C(=N[C]([C])[C])[O])n2;314.2077:[c]1[c][c]c2c([c]1)nc([C][C]3[C]N([C][C][C]3[C])C(=N[C]([C])[C])[O])n2;317.2021:[c]1[c][c]c2c([c]1)nc([C][C]([C][N]C(=N[C]([C])[C])[O])[C][C][C][O])n2;331.2162:[c]1[c][c]c2c([c]1)nc([C][C]([C][N]C(=N[C]([C])[C])[O])[C]([C])[C][C][O])n2;332.2197:[c]([c])c1c([c])nc([C][C]2[C]N([C][C][C]2[C][C][O])C(=N[C]([C])[C])[O])n1;333.2139:[c]1[c][c][c]c([c]1)n[c][C][C]([C]N([C])C(=N[C]([C])[C])[O])[C][C]C(=O)[O];345.21:[c]1[c][c][c]c([c]1)n[c][C][C]2[C]N([C][C][C]2[C]C(=O)[O])C(=N[C]([C])[C])[O] 358.200490692 CNP0016797 C19H26N4O3 55.0542:[C4H6]+H+;83.0491:[C5H6O]+H+;83.0605:[C4H6N2]+H+;85.0266:[C4H6O2-H]+;97.017:[C5H7O2-2H]+;101.0596:[C4H8N2O]+H+;102.0638:[C5H8O2+H]+H+;111.0438:[C5H9N2O-2H]+;127.0387:[C9H7N-2H]+;129.0546:[C9H7N]+;130.0585:[C8H7N2-H]+;157.0814:[C10H10N2-H]+;163.0587:[C8H8N2O2-H]+;185.0809:[C8H12N2O3]+H+;197.0804:[C9H14N2O3-H]+;211.0943:[C13H12N2O-H]+;213.1096:[C13H12N2O]+H+;227.0881:[C12H13N4O-2H]+;295.1951:[C18H22N4]+H+;299.1875:[C17H23N4O]+;313.2049:[C18H24N4O]+H+;314.2077:[C18H24N4O+H]+H+;317.2021:[C17H22N4O2+2H]+H+;331.2162:[C18H24N4O2+2H]+H+;332.2197:[C18H25N4O2+2H]+H+;333.2139:[C18H24N3O3+2H]+H+;345.21:[C19H26N3O3]+H+ UHFFFAOYSA XABKFXJAZDZBDA 565.4021690676182 55.0542_79.0;83.0491_172.6;83.0605_57.2;85.0266_44.5;97.017_41.8;101.0596_635.7;102.0638_89.0;111.0438_463.2;127.0387_66.3;129.0546_908.2;130.0585_54.5;157.0814_41.8;163.0587_38.1;185.0809_37.2;197.0804_70.8;211.0943_44.5;213.1096_42.7;227.0881_39.1;295.1951_290.6;299.1875_46.3;313.2049_345.1;314.2077_90.8;317.2021_57.2;331.2162_890.0;332.2197_136.2;333.2139_41.8;345.21_65.4 27 60 1439 1439_CNP0016797 0.5772960087786333 0.8759276898100568 InChI=1S/C18H30O7/c1-9(2)7-13(21)25-17-14(10(3)4)18(24-11(5)20)16(23-6)12(8-19)15(17)22/h9-10,12,14,16-19H,7-8H2,1-6H3 796.0;1256.0;808.0;1156.0;360.0;360.0;1244.0;1044.0;1044.0;1044.0;1044.0;1144.0;1244.0;1044.0;1244.0;796.0;796.0;1156.0;1156.0;820.0;1256.0;1056.0;1044.0;360.0;1056.0;1156.0;460.0;696.0;796.0 2 55.0542:[C]([C])([C])[C];83.0491:[C]([C])([C])[C][C][O];85.0266:[C]([C])[C]C(=O)[O];97.017:[C]([C])([C]=O)[C]O[C];101.0596:[C]([C])([C])[C]C(=O)[O];102.0638:[C]([C])([C])[C]C(=O)[O];111.0438:[C]([C])[C][C]OC([C])=O;127.0387:[C]([C])[C]C(=O)O[C][C]=O;129.0546:C([C])(=O)O[C][C]([C])O[C];130.0585:C([C])(=O)O[C][C]([C])O[C];145.0492:[C]([C][O])[C]([C]O[C]=O)O[C];147.065:[C]([C][O])[C]([C]O[C]=O)O[C];148.067:[C]([C][O])[C]([C]O[C]=O)O[C];157.0814:[C]([C])[C][C]([C]O[C])OC([C])=O;183.0609:[C]([C])([C])[C][C](C([C][C][O])=O)O[C]=O;185.0809:[C]([C])([C])[C]C(=O)O[C]C([C][C][O])=O;187.061:C([C])(=O)O[C][C]([C]([C][O])[C]=O)O[C];197.0804:[C]([C])([C])[C]C(=O)O[C]C([C]([C][O])[C])=O;211.0943:[C]([C])([C])[C][C]([C][C]([C][O])[C]=O)OC([C])=O;213.1096:[C]([C])([C])[C]1[C]C([C]([C][O])[C]([C]1[O])O[C])=O;215.0532:C([C])(=O)O[C][C]([C]([C][O])C([C][O])=O)O[C];217.0677:C([C])(=O)O[C][C]([C]([C][O])C([C][O])=O)O[C];227.0881:[C]([C])([C])[C]([C]([C]=O)OC([C])=O)[C]OC([C])=O;299.1875:[C]([C])([C])[C]C(=O)O[C]1[C]([C]([C])[C])[C][C]([C]([C][O])C1=O)O[C];313.2049:[C]([C])([C])[C]C(=O)O[C][C]([C]([C])[C])[C]([C]([C][C])O[C])OC([C])=O;314.2077:[C]([C])([C])[C]C(=O)O[C][C]([C]([C])[C])[C]([C]([C][C])O[C])OC([C])=O;317.2021:[C]([C])([C])[C]C(=O)O[C]1[C]([C]([C])[C])[C]([C]([C]([C][O])C1=O)O[C])[O];331.2162:[C]([C])([C])[C]C(=O)O[C][C]([C]([C])[C])[C]([C]([C][C][O])O[C])OC([C])=O;332.2197:[C]([C])([C])[C]C(=O)O[C][C]([C]([C])[C])[C]([C]([C][C][O])O[C])OC([C])=O 358.1991533 CNP0294938 C18H30O7 55.0542:[C4H8-H]+;83.0491:[C5H9O-2H]+;85.0266:[C4H6O2-H]+;97.017:[C5H6O2-H]+;101.0596:[C5H9O2]+;102.0638:[C5H9O2]+H+;111.0438:[C6H9O2-2H]+;127.0387:[C6H7O3]+;129.0546:[C6H9O3]+;130.0585:[C6H9O3]+H+;145.0492:[C6H9O4]+;147.065:[C6H9O4+H]+H+;148.067:[C6H9O4+2H]+H+;157.0814:[C8H13O3]+;183.0609:[C9H13O4-2H]+;185.0809:[C9H14O4-H]+;187.061:[C8H12O5-H]+;197.0804:[C10H14O4-H]+;211.0943:[C11H16O4-H]+;213.1096:[C11H18O4-H]+;215.0532:[C9H13O6-2H]+;217.0677:[C9H13O6]+;227.0881:[C11H15O5]+;299.1875:[C16H27O5]+;313.2049:[C17H28O5]+H+;314.2077:[C17H28O5+H]+H+;317.2021:[C16H27O6+H]+H+;331.2162:[C17H30O6]+H+;332.2197:[C17H30O6+H]+H+ UHFFFAOYSA LJHLXPMJHAWUBI 557.930203861995 55.0542_79.0;83.0491_172.6;85.0266_44.5;97.017_41.8;101.0596_635.7;102.0638_89.0;111.0438_463.2;127.0387_66.3;129.0546_908.2;130.0585_54.5;145.0492_79.9;147.065_999.0;148.067_50.0;157.0814_41.8;183.0609_45.4;185.0809_37.2;187.061_36.3;197.0804_70.8;211.0943_44.5;213.1096_42.7;215.0532_37.2;217.0677_58.1;227.0881_39.1;299.1875_46.3;313.2049_345.1;314.2077_90.8;317.2021_57.2;331.2162_890.0;332.2197_136.2 29 60 1439 1439_CNP0294938 0.7587546964927269 0.851192001868528 InChI=1S/C18H30O7/c1-12-10-17(20,23-14(12)3)7-6-8-18(22-5)11-13(2)15(24-25-18)9-16(19)21-4/h10,13-15,20H,6-9,11H2,1-5H3 972.0;808.0;808.0;796.0;842.0;842.0;796.0;1042.0;594.0;494.0;808.0;708.0;808.0;796.0;1144.0;908.0;708.0;796.0;908.0;908.0;594.0;1256.0;1080.0;348.0;966.0;1066.0;1414.0;1566.0;1666.0 2 55.0542:[C]([C])[C][C];83.0491:C([C])(=[C])[C]([C])[O];85.0266:[C][C]C(=O)O[C];97.017:[C]1=[C][C]([O])O[C]1[C];101.0596:[C]([C])C([C])(O[C])[O];102.0638:[C]([C])C([C])(O[C])[O];111.0438:[C]1=[C]C([C])([O])O[C]1[C];127.0387:[C]([C])[C]([C]C(=O)O[C])[O];129.0546:[C]([C])[C]([C]C(=O)O[C])[O];130.0585:[C]([C])[C]([C]C(=O)O[C])[O];145.0492:[C]([C])[C]([C]C(=O)O[C])O[O];147.065:[C]([C])[C]([C]C(=O)O[C])O[O];148.067:[C]([C])[C]([C]C(=O)O[C])O[O];157.0814:[C]([C])C1([C][C]([C])[C]OO1)O[C];163.0587:[C]([C]C(=O)O[C])OO[C]O[C];183.0609:[C]1([C])[C]C([C])(O[C])OO[C]1[C][C]=O;185.0809:[C]1([C])[C]C([C])(O[C])OO[C]1[C][C]=O;187.061:[C]1[C][C](O[C])OO[C]1[C]C(=O)O[C];197.0804:[C]([C])C1([C][C]([C])[C]([C][C]=O)OO1)O[C];211.0943:[C][C][C]C1([C][C]([C])[C]([C][C]=O)OO1)O[C];213.1096:[C]([C][C][C](O[C])[O])C1([C]=C([C])[C]([C])O1)[O];227.0881:[C]([C][C]C([C])(O[C])O[O])C1([C]=[C][C]([C])O1)[O];295.1951:[C]([C][C][C]([C][C]([C])[C][C][C]=O)O[C])C1([C]=C([C])[C]([C])O1)[O];299.1875:[C]([C][C]C1([C][C]([C])[C]([C])OO1)O[C])C2([C]=C([C])[C]([C])O2)[O];313.2049:[C]([C][C]C([C][C]([C])[C][C][C]=O)(O[C])[O])C1([C]=C([C])[C]([C])O1)[O];314.2077:[C]([C][C]C([C][C]([C])[C][C][C]=O)(O[C])[O])C1([C]=C([C])[C]([C])O1)[O];317.2021:[C]([C][C]C([C][C]([C])[C][C]C(=O)O[C])(O[C])[O])C([C]=[C][C])([O])[O];331.2162:[C]([C][C]C([C][C]([C])[C][C]C(=O)O[C])(O[C])[O])[C]([O])O[C]([C])[C][C];332.2197:[C]([C][C]C([C][C]([C])[C][C]C(=O)O[C])(O[C])[O])[C]([O])O[C]([C])[C][C] 358.1991533 CNP0120707 C18H30O7 55.0542:[C4H7]+;83.0491:[C5H8O-H]+;85.0266:[C4H6O2-H]+;97.017:[C5H6O2-H]+;101.0596:[C5H9O2]+;102.0638:[C5H9O2]+H+;111.0438:[C6H8O2-H]+;127.0387:[C6H9O3-2H]+;129.0546:[C6H10O3-H]+;130.0585:[C6H10O3]+;145.0492:[C6H10O4-H]+;147.065:[C6H10O4]+H+;148.067:[C6H10O4+H]+H+;157.0814:[C8H14O3-H]+;163.0587:[C6H9O5+H]+H+;183.0609:[C9H13O4-2H]+;185.0809:[C9H13O4]+;187.061:[C8H12O5-H]+;197.0804:[C10H15O4-2H]+;211.0943:[C11H17O4-2H]+;213.1096:[C11H18O4-H]+;227.0881:[C11H17O5-2H]+;295.1951:[C17H27O4]+;299.1875:[C16H27O5]+;313.2049:[C17H27O5+H]+H+;314.2077:[C17H27O5+2H]+H+;317.2021:[C16H26O6+2H]+H+;331.2162:[C17H29O6+H]+H+;332.2197:[C17H29O6+2H]+H+ UHFFFAOYSA CLKIFJSQYGCQSN 542.1745797660419 55.0542_79.0;83.0491_172.6;85.0266_44.5;97.017_41.8;101.0596_635.7;102.0638_89.0;111.0438_463.2;127.0387_66.3;129.0546_908.2;130.0585_54.5;145.0492_79.9;147.065_999.0;148.067_50.0;157.0814_41.8;163.0587_38.1;183.0609_45.4;185.0809_37.2;187.061_36.3;197.0804_70.8;211.0943_44.5;213.1096_42.7;227.0881_39.1;295.1951_290.6;299.1875_46.3;313.2049_345.1;314.2077_90.8;317.2021_57.2;331.2162_890.0;332.2197_136.2 29 60 1439 1439_CNP0120707 0.6257284872285531 0.8178263491392639 InChI=1S/C19H26N4O3/c1-12(2)7-18(24)23-6-4-13(9-19(25)26)14(11-23)8-17-21-15-3-5-20-10-16(15)22-17/h3,5,10,12-14H,4,6-9,11H2,1-2H3,(H,21,22)(H,25,26) 1201.0;1001.0;1013.0;753.0;796.0;1244.0;1201.0;653.0;753.0;1291.0;348.0;348.0;448.0;1201.0;1596.0;1596.0;2167.0;2022.0;1325.0;1922.0;1226.0;1001.0;2020.0 2 55.0542:[C][C][C][C];83.0491:[C][C][C][C][C]=O;85.0266:[C]([C])[C]C(=O)[O];97.017:[C]([C]C(=O)[O])[C][C];101.0596:[C][C][C][C]C(=O)[O];102.0638:[C][C][C][C]C(=O)[O];111.0438:[C][C][C]([C]C(=O)[O])[C];129.0546:[c]1[c][c]c([c]n1)n[c][C][C];130.0585:[c]1[c][c]c([c]n1)n[c][C][C];157.0814:[C]([C][C][C]C(=O)[O])[N]C([C])=O;163.0587:[C]([C]C(=O)[O])[C][C]c1n[c][c]n1;185.0809:[c]1[c]c2c([c]n1)nc([C][C][C][N][C])n2;213.1096:[c]1[c]c2c([c]n1)nc([C][C]3[C][N][C][C][C]3)n2;227.0881:[c]1[c]c2c([c]n1)nc([C][C][C]N([C])C([C])=O)n2;295.1951:[c]1[c]c2c([c]n1)nc([C][C]3[C]N([C][C][C]3[C])[C][C][C]([C])[C])n2;299.1875:[c]1[c]c2c([c]n1)nc([C][C]3[C]N([C][C][C]3)C([C][C]([C])[C])=O)n2;313.2049:[c]1[c]c2c([c]n1)nc([C][C]3[C]N([C][C][C]3[C])C([C][C]([C])[C])=O)n2;314.2077:[c]1[c]c2c([c]n1)nc([C][C]3[C]N([C][C][C]3[C])C([C][C]([C])[C])=O)n2;317.2021:[c]1[c]c2c([c]n1)nc([C][C]([C][N][C][C][C]([C])[C])[C][C]C(=O)[O])n2;331.2162:[c]1[c]c2c([c]n1)nc([C][C]([C][N][C][C][C]([C])[C])[C]([C])[C]C(=O)[O])n2;332.2197:[C]1[C][C]([C]C(=O)[O])[C]([C]c2n[c]c([c]n[c])n2)[C]N1[C][C][C]([C])[C];333.2139:[C]1[C][C]([C]C(=O)[O])[C]([C]c2nc([c])c([c])n2)[C]N1C([C][C]([C])[C])=O;345.21:[c][c]c1c([c])nc([C][C]2[C]N([C][C][C]2[C]C(=O)[O])C([C][C]([C])[C])=O)n1 358.2004906920001 CNP0105030 C19H26N4O3 55.0542:[C4H6]+H+;83.0491:[C5H6O]+H+;85.0266:[C4H6O2-H]+;97.017:[C5H7O2-2H]+;101.0596:[C5H8O2]+H+;102.0638:[C5H8O2+H]+H+;111.0438:[C6H9O2-2H]+;129.0546:[C8H6N2-H]+;130.0585:[C8H6N2]+;157.0814:[C7H10NO3]+H+;163.0587:[C8H8N2O2-H]+;185.0809:[C10H11N4-2H]+;213.1096:[C12H14N4-H]+;227.0881:[C12H13N4O-2H]+;295.1951:[C18H25N4-2H]+;299.1875:[C17H23N4O]+;313.2049:[C18H24N4O]+H+;314.2077:[C18H24N4O+H]+H+;317.2021:[C17H22N4O2+2H]+H+;331.2162:[C18H24N4O2+2H]+H+;332.2197:[C18H25N4O2+2H]+H+;333.2139:[C18H25N3O3+H]+H+;345.21:[C19H26N3O3]+H+ UHFFFAOYSA XSKWMUNLHBYWNB 520.922020170325 55.0542_79.0;83.0491_172.6;85.0266_44.5;97.017_41.8;101.0596_635.7;102.0638_89.0;111.0438_463.2;129.0546_908.2;130.0585_54.5;157.0814_41.8;163.0587_38.1;185.0809_37.2;213.1096_42.7;227.0881_39.1;295.1951_290.6;299.1875_46.3;313.2049_345.1;314.2077_90.8;317.2021_57.2;331.2162_890.0;332.2197_136.2;333.2139_41.8;345.21_65.4 23 60 1439 1439_CNP0105030 0.5528753193276303 0.8176622417067363 InChI=1S/C19H26N4O3/c1-19(2,3)18(26)23-7-5-12(9-17(24)25)13(11-23)8-16-21-14-4-6-20-10-15(14)22-16/h4,6,10,12-13H,5,7-9,11H2,1-3H3,(H,21,22)(H,24,25) 1201.0;1001.0;1013.0;753.0;796.0;1244.0;1201.0;653.0;753.0;1291.0;348.0;348.0;448.0;1201.0;1596.0;1596.0;2167.0;2022.0;1325.0;1922.0;1226.0;1044.0;2020.0 2 55.0542:[C][C][C][C];83.0491:[C][C][C][C][C]=O;85.0266:[C]([C])[C]C(=O)[O];97.017:[C]([C]C(=O)[O])[C][C];101.0596:[C][C][C][C]C(=O)[O];102.0638:[C][C][C][C]C(=O)[O];111.0438:[C][C][C]([C]C(=O)[O])[C];129.0546:[c]1[c][c]c([c]n1)n[c][C][C];130.0585:[c]1[c][c]c([c]n1)n[c][C][C];157.0814:[C]([C][C][C]C(=O)[O])N([C])[C]=O;163.0587:[C]([C]C(=O)[O])[C][C]c1n[c][c]n1;185.0809:[c]1[c]c2c([c]n1)nc([C][C][C][N][C])n2;213.1096:[c]1[c]c2c([c]n1)nc([C][C]3[C][N][C][C][C]3)n2;227.0881:[c]1[c]c2c([c]n1)nc([C][C][C]N([C][C])[C]=O)n2;295.1951:[c]1[c]c2c([c]n1)nc([C][C]3[C]N([C][C][C]3[C])[C]C([C])([C])[C])n2;299.1875:[c]1[c]c2c([c]n1)nc([C][C]3[C]N([C][C][C]3)C(C([C])([C])[C])=O)n2;313.2049:[c]1[c]c2c([c]n1)nc([C][C]3[C]N([C][C][C]3[C])C(C([C])([C])[C])=O)n2;314.2077:[c]1[c]c2c([c]n1)nc([C][C]3[C]N([C][C][C]3[C])C(C([C])([C])[C])=O)n2;317.2021:[c]1[c]c2c([c]n1)nc([C][C]([C][N]C(C([C])([C])[C])=O)[C][C][C][O])n2;331.2162:[c]1[c]c2c([c]n1)nc([C][C]([C][N]C(C([C])([C])[C])=O)[C]([C])[C][C][O])n2;332.2197:[C]1[C][C]([C][C][O])[C]([C]c2n[c]c([c]n[c])n2)[C]N1C(C([C])([C])[C])=O;333.2139:[C]1[C][C]([C]C(=O)[O])[C]([C]c2nc([c])c([c])n2)[C]N1C(C([C])([C])[C])=O;345.21:[c][c]c1c([c])nc([C][C]2[C]N([C][C][C]2[C]C(=O)[O])C(C([C])([C])[C])=O)n1 358.2004906920001 CNP0016070 C19H26N4O3 55.0542:[C4H6]+H+;83.0491:[C5H6O]+H+;85.0266:[C4H6O2-H]+;97.017:[C5H7O2-2H]+;101.0596:[C5H8O2]+H+;102.0638:[C5H8O2+H]+H+;111.0438:[C6H9O2-2H]+;129.0546:[C8H6N2-H]+;130.0585:[C8H6N2]+;157.0814:[C7H10NO3]+H+;163.0587:[C8H8N2O2-H]+;185.0809:[C10H11N4-2H]+;213.1096:[C12H14N4-H]+;227.0881:[C12H13N4O-2H]+;295.1951:[C18H25N4-2H]+;299.1875:[C17H23N4O]+;313.2049:[C18H24N4O]+H+;314.2077:[C18H24N4O+H]+H+;317.2021:[C17H22N4O2+2H]+H+;331.2162:[C18H24N4O2+2H]+H+;332.2197:[C18H25N4O2+2H]+H+;333.2139:[C18H25N3O3+H]+H+;345.21:[C19H26N3O3]+H+ UHFFFAOYSA XTQCGXLERFMVDI 520.8174904307695 55.0542_79.0;83.0491_172.6;85.0266_44.5;97.017_41.8;101.0596_635.7;102.0638_89.0;111.0438_463.2;129.0546_908.2;130.0585_54.5;157.0814_41.8;163.0587_38.1;185.0809_37.2;213.1096_42.7;227.0881_39.1;295.1951_290.6;299.1875_46.3;313.2049_345.1;314.2077_90.8;317.2021_57.2;331.2162_890.0;332.2197_136.2;333.2139_41.8;345.21_65.4 23 60 1439 1439_CNP0016070 0.5528172897542579 0.8093108001247494 InChI=1S/C19H26N4O3/c1-13(2)8-21-11-19(12-21)18(26)22(9-14-4-3-5-20-7-14)17(25)16-6-15(24)10-23(16)19/h3-5,7,13,15-16,24H,6,8-12H2,1-2H3 1729.0;1531.0;1731.0;2034.0;1044.0;1506.0;1627.0;1506.0;2077.0;915.0;1015.0;1406.0;1306.0;1406.0;696.0;1015.0;710.0;2120.0;1396.0;1013.0;1113.0;1101.0;653.0;753.0;1325.0;1226.0 2 55.0542:[c]([c])[c][C];79.0548:[c]([c][c])c([c])[C];81.0692:[c]([c][c])c([c])[C];83.0605:[c]([c]n[c])[C][N];85.0266:N([C])([C]=O)[C]=O;97.017:[C]([C][N][C][C]=O)[O];101.0596:[C]([C][C][C]=O)([C])[O];102.0638:[C]([C][N][C][C]=O)[O];111.0438:[c]([c]n[c])[C][N][C]=O;127.0387:[C]1([C][C](C([N])=O)[N][C]1)[O];129.0546:[C]1([C][C](C([N])=O)[N][C]1)[O];145.0492:[c]1[c][c]n[c]c1[C][N]C([C])=O;147.065:[c]1[c][c]n[c]c1[C][N]C([C])=O;148.067:[c]1[c][c]n[c]c1[C][N]C([C])=O;163.0587:[c]1[c][c]n[c]c1[C]N([C]=O)[C]=O;197.0804:[C]1([C][C]([C]=O)N([C]1)C2([C][N][C]2)[C]=O)[O];211.0943:[C]1([C][C]2C([N]C(C3([C][N][C]3)N2[C]1)=O)=O)[O];217.0677:[c]([c])[c][C]N1C([C]2[C][C]([C]N2[C]C1=O)[O])=O;299.1875:[c]1[c][c]n[c]c1[C]N2[C][C]([C])[N]C3([C]N([C][C]([C])[C])[C]3)C2=O;313.2049:[c]1[c][c]n[c]c1[C][N]C(C2([C]N([C][C]([C])[C])[C]2)N3[C][C][C][C]3)=O;314.2077:[c]1[c][c]n[c]c1[C][N]C(C2([C]N([C][C]([C])[C])[C]2)N3[C][C][C][C]3)=O;317.2021:[c]1[c][c]n[c]c1[C][N]C(C2([C]N([C][C][C])[C]2)N3[C][C]([C][C]3)[O])=O;331.2162:[c]1[c][c]n[c]c1[C][N]C(C2([C]N([C][C]([C])[C])[C]2)N3[C][C]([C][C]3)[O])=O;332.2197:[c]1[c][c]n[c]c1[C][N]C(C2([C]N([C][C]([C])[C])[C]2)N3[C][C]([C][C]3)[O])=O;333.2139:[c]([c])c([c])[C]N1C([C]2[C][C]([C]N2C3([C]N([C][C]([C])[C])[C]3)C1=O)[O])=O;345.21:[c]([c][c])c([c])[C]N1C([C]2[C][C]([C]N2C3([C]N([C][C]([C])[C])[C]3)C1=O)[O])=O 358.200490692 CNP0317657 C19H26N4O3 55.0542:[C4H4+2H]+H+;79.0548:[C6H6]+H+;81.0692:[C6H6+2H]+H+;83.0605:[C4H4N2+2H]+H+;85.0266:[C3H2NO2]+H+;97.017:[C4H5NO2-2H]+;101.0596:[C5H7O2+H]+H+;102.0638:[C4H5NO2+2H]+H+;111.0438:[C5H4N2O+2H]+H+;127.0387:[C5H7N2O2]+;129.0546:[C5H7N2O2+H]+H+;145.0492:[C8H6N2O-H]+;147.065:[C8H6N2O]+H+;148.067:[C8H6N2O+H]+H+;163.0587:[C8H6N2O2]+H+;197.0804:[C9H11N2O3+H]+H+;211.0943:[C9H11N3O3+H]+H+;217.0677:[C11H11N2O3-2H]+;299.1875:[C17H22N4O]+H+;313.2049:[C18H24N4O]+H+;314.2077:[C18H24N4O+H]+H+;317.2021:[C17H23N4O2+H]+H+;331.2162:[C18H26N4O2]+H+;332.2197:[C18H26N4O2+H]+H+;333.2139:[C18H25N3O3+H]+H+;345.21:[C19H26N3O3]+H+ UHFFFAOYSA XOFFUEUMBFSQGM 515.4979628503708 55.0542_79.0;79.0548_60.8;81.0692_82.6;83.0605_57.2;85.0266_44.5;97.017_41.8;101.0596_635.7;102.0638_89.0;111.0438_463.2;127.0387_66.3;129.0546_908.2;145.0492_79.9;147.065_999.0;148.067_50.0;163.0587_38.1;197.0804_70.8;211.0943_44.5;217.0677_58.1;299.1875_46.3;313.2049_345.1;314.2077_90.8;317.2021_57.2;331.2162_890.0;332.2197_136.2;333.2139_41.8;345.21_65.4 26 60 1439 1439_CNP0317657 0.5494488978224571 0.7972773911788402 InChI=1S/C19H26N4O3/c24-19(25)10-13-2-6-23(15-3-7-26-8-4-15)12-14(13)9-18-21-16-1-5-20-11-17(16)22-18/h1,5,11,13-15H,2-4,6-10,12H2,(H,21,22)(H,24,25) 1201.0;1001.0;1013.0;753.0;796.0;1201.0;653.0;753.0;1268.0;348.0;348.0;448.0;1201.0;1573.0;1573.0;2144.0;2022.0;1325.0;1922.0;1226.0;2020.0 2 55.0542:[C][C][C][C];83.0491:[C][C][C][C][C]=O;85.0266:[C]([C])[C]C(=O)[O];97.017:[C]([C]C(=O)[O])[C][C];101.0596:[C][C][C][C]C(=O)[O];102.0638:[C][C][C][C]C(=O)[O];111.0438:[C][C][C]([C]C(=O)[O])[C];129.0546:[c]1[c][c]c([c]n1)n[c][C][C];130.0585:[c]1[c][c]c([c]n1)n[c][C][C];163.0587:[C]([C]C(=O)[O])[C][C]c1n[c][c]n1;185.0809:[c]1[c]c2c([c]n1)nc([C][C][C][N][C])n2;213.1096:[c]1[c]c2c([c]n1)nc([C][C]3[C][N][C][C][C]3)n2;295.1951:[c]1[c]c2c([c]n1)nc([C][C]3[C]N([C][C][C]3[C])[C]([C][C])[C][C])n2;299.1875:[c]1[c]c2c([c]n1)nc([C][C]3[C]N([C][C][C]3)[C]4[C][C]O[C][C]4)n2;313.2049:[c]1[c]c2c([c]n1)nc([C][C]3[C]N([C][C][C]3[C])[C]4[C][C]O[C][C]4)n2;314.2077:[c]1[c]c2c([c]n1)nc([C][C]3[C]N([C][C][C]3[C])[C]4[C][C]O[C][C]4)n2;317.2021:[c]1[c]c2c([c]n1)nc([C][C]([C][N][C]([C][C])[C][C])[C][C]C(=O)[O])n2;331.2162:[c]1[c]c2c([c]n1)nc([C][C]([C][N][C]([C][C])[C][C])[C]([C])[C]C(=O)[O])n2;332.2197:[C]1[C][C]([C]C(=O)[O])[C]([C]c2n[c]c([c]n[c])n2)[C]N1[C]([C][C])[C][C];333.2139:[C]1[C][C]([C]C(=O)[O])[C]([C]c2nc([c])c([c])n2)[C]N1[C]3[C][C]O[C][C]3;345.21:[c][c]c1c([c])nc([C][C]2[C]N([C][C][C]2[C]C(=O)[O])[C]3[C][C]O[C][C]3)n1 358.200490692 CNP0016942 C19H26N4O3 55.0542:[C4H6]+H+;83.0491:[C5H6O]+H+;85.0266:[C4H6O2-H]+;97.017:[C5H7O2-2H]+;101.0596:[C5H8O2]+H+;102.0638:[C5H8O2+H]+H+;111.0438:[C6H9O2-2H]+;129.0546:[C8H6N2-H]+;130.0585:[C8H6N2]+;163.0587:[C8H8N2O2-H]+;185.0809:[C10H11N4-2H]+;213.1096:[C12H14N4-H]+;295.1951:[C18H25N4-2H]+;299.1875:[C17H23N4O]+;313.2049:[C18H24N4O]+H+;314.2077:[C18H24N4O+H]+H+;317.2021:[C17H22N4O2+2H]+H+;331.2162:[C18H24N4O2+2H]+H+;332.2197:[C18H25N4O2+2H]+H+;333.2139:[C18H25N3O3+H]+H+;345.21:[C19H26N3O3]+H+ UHFFFAOYSA BVLNEEDOQSEPEC 507.833172269539 55.0542_79.0;83.0491_172.6;85.0266_44.5;97.017_41.8;101.0596_635.7;102.0638_89.0;111.0438_463.2;129.0546_908.2;130.0585_54.5;163.0587_38.1;185.0809_37.2;213.1096_42.7;295.1951_290.6;299.1875_46.3;313.2049_345.1;314.2077_90.8;317.2021_57.2;331.2162_890.0;332.2197_136.2;333.2139_41.8;345.21_65.4 21 60 1439 1439_CNP0016942 0.5486024231473863 0.7879380197803277 InChI=1S/C19H26N4O3/c1-22-7-5-14(6-8-22)20-10-15-11-26-12-18-21-16-9-13(19(24)25-2)3-4-17(16)23(15)18/h3-4,9,14-15,20H,5-8,10-12H2,1-2H3 958.0;2067.0;1158.0;1224.0;1224.0;1224.0;1213.0;1013.0;1013.0;1013.0;1113.0;1213.0;1889.0;753.0;765.0;808.0;708.0;1225.0;2144.0;2297.0;348.0;1180.0;1280.0;1573.0;1573.0;2144.0;2122.0;1226.0 2 55.0542:[C][C][C][C];83.0491:c([c])([c])[C]O[C];83.0605:[C]([C][C][N])[N][C];85.0266:[c]([c])C(=O)O[C];97.017:c([c])([c])C(=O)O[C];111.0438:[c][c]c([c])C(=O)O[C];127.0387:[c]1[c][c][c]c2c1nc([C])n2;129.0546:[c]1[c][c][c]c2c1nc([C])n2;130.0585:[c]1[c][c][c]c2c1nc([C])n2;145.0492:[c]1[c][c][c]c2c1nc([C][O])n2;147.065:[c]1[c][c][c]c2c1nc([C][O])n2;148.067:[c]1[c][c][c]c2c1nc([C][O])n2;163.0587:[c]([c]c1[c]nc([C])n1)C(=O)O[C];185.0809:[c]1[c][c][c]c2c1n3[C]([C])[C]O[C]c3n2;187.061:[c]1[c]c([c]c2c1nc([C])n2)C(=O)O[C];215.0532:[c]1[c]c([c]c2c1n3[C][C]O[C]c3n2)C(=O)[O];217.0677:[c]1[c]c([c]c2c1n3[C][C]O[C]c3n2)C(=O)[O];227.0881:[c]1[c]c([c]c2c1n([C]([C])[C])c([C])n2)C(=O)O[C];235.2046:[C]1[C][C]([C][C]N1[C])[N][C][C]([C])n2[c][c]nc2[C];295.1951:[c]([c][c]C(=O)O[C])[c]n[C]([C][N][C]1[C][C]N([C])[C][C]1)[C][O];299.1875:[c]1[c][c][c]c2c1n3[C]([C][N][C]4[C][C]N([C])[C][C]4)[C]O[C]c3n2;313.2049:[c]1[c]c([c]c2c1n([C]([C][N][C]3[C][C]N([C])[C][C]3)[C])c([C])n2)[C]=O;314.2077:[c]1[c]c([c]c2c1n([C]([C][N][C]3[C][C]N([C])[C][C]3)[C])c([C])n2)[C]=O;317.2021:[c]1[c]c([c]c2c1n([C]([C][N][C][C][C][N][C])[C])c([C])n2)C(=O)O[C];331.2162:[c]1[c]c([c]c2c1n([C]([C][N][C]([C])[C][C][N][C])[C])c([C])n2)C(=O)O[C];332.2197:[C]1[C][C]([C][C]N1[C])[N][C][C]([C])n2c([c])c([c][c]C(=O)O[C])nc2[C];333.2139:[c]1[c]c([c][c]c1n2[C]([C][N][C][C][C]N([C])[C])[C]O[C][c]2)C(=O)O[C];345.21:[c]1[c]c([c][c]c1n2[C]([C][N][C]3[C][C]N([C])[C][C]3)[C]O[C][c]2)C(=O)O[C] 358.200490692 CNP0014294 C19H26N4O3 55.0542:[C4H7]+;83.0491:[C5H5O+H]+H+;83.0605:[C4H9N2-2H]+;85.0266:[C4H4O2]+H+;97.017:[C5H5O2]+;111.0438:[C6H6O2]+H+;127.0387:[C8H5N2-2H]+;129.0546:[C8H5N2]+;130.0585:[C8H5N2]+H+;145.0492:[C8H5N2O]+;147.065:[C8H5N2O+H]+H+;148.067:[C8H5N2O+2H]+H+;163.0587:[C8H6N2O2]+H+;185.0809:[C11H10N2O-H]+;187.061:[C10H8N2O2-H]+;215.0532:[C11H8N2O3-H]+;217.0677:[C11H8N2O3]+H+;227.0881:[C13H13N2O2-2H]+;235.2046:[C13H20N4+2H]+H+;295.1951:[C15H23N3O3+H]+H+;299.1875:[C17H23N4O]+;313.2049:[C18H23N4O+H]+H+;314.2077:[C18H23N4O+2H]+H+;317.2021:[C17H22N4O2+2H]+H+;331.2162:[C18H24N4O2+2H]+H+;332.2197:[C18H25N4O2+2H]+H+;333.2139:[C18H24N3O3+2H]+H+;345.21:[C19H26N3O3]+H+ UHFFFAOYSA XCKOBXCTLDWNCX 501.884373699825 55.0542_79.0;83.0491_172.6;83.0605_57.2;85.0266_44.5;97.017_41.8;111.0438_463.2;127.0387_66.3;129.0546_908.2;130.0585_54.5;145.0492_79.9;147.065_999.0;148.067_50.0;163.0587_38.1;185.0809_37.2;187.061_36.3;215.0532_37.2;217.0677_58.1;227.0881_39.1;235.2046_47.2;295.1951_290.6;299.1875_46.3;313.2049_345.1;314.2077_90.8;317.2021_57.2;331.2162_890.0;332.2197_136.2;333.2139_41.8;345.21_65.4 28 60 1439 1439_CNP0014294 0.5392985133357412 0.7823764214875311 InChI=1S/C19H26N4O3/c1-2-3-8-22-17(25)16-9-15(24)11-23(16)19(18(22)26)12-21(13-19)10-14-6-4-5-7-20-14/h4-7,15-16,24H,2-3,8-13H2,1H3 1730.0;1531.0;1731.0;1977.0;1044.0;1144.0;1627.0;1506.0;915.0;1015.0;2035.0;1835.0;1834.0;1453.0;1101.0;1001.0;710.0;1396.0;1013.0;1113.0;1101.0;653.0;753.0;1325.0;1226.0 2 55.0542:[c]([c])[c][C];79.0548:[c]([c][c][c][C])[c];81.0692:[c]([c][c][c][C])[c];83.0605:[c]([C][N][C])n[c];85.0266:N([C])([C]=O)[C]=O;97.017:[C]([C])N([C]=O)[C]=O;101.0596:[C]([C][C][C]=O)([C])[O];102.0638:[C]([C][N][C][C]=O)[O];127.0387:[C]1([C][C](C([N])=O)[N][C]1)[O];129.0546:[C]1([C][C](C([N])=O)[N][C]1)[O];145.0492:[c][c][c][c][C]N1[C][C]([C]1)[C]=O;147.065:[c][c][c][c][C]N1[C][C]([C]1)[C]=O;148.067:[c]([c])n[c][C]N1[C][C]([C]1)[C]=O;157.0814:[c]1[c][c]c([C]N2[C][C]([C]2)[C])n[c]1;185.0809:[C]([C])N(C([C]1[C][C]([C][N]1)[O])=O)[C]=O;197.0804:[C]([C])[C]N(C([C]1[C][C]([C][N]1)[O])=O)[C]=O;211.0943:[C]1([C][C]2C([N]C(C3([C][N][C]3)N2[C]1)=O)=O)[O];299.1875:[C]([C])[C][C]N1[C][C]([C])[N]C2([C]N([C]c3[c][c][c][c]n3)[C]2)C1=O;313.2049:[C]([C])[C][C][N]C(C1([C]N([C]c2[c][c][c][c]n2)[C]1)N3[C][C][C][C]3)=O;314.2077:[C]([C])[C][C][N]C(C1([C]N([C]c2[c][c][c][c]n2)[C]1)N3[C][C][C][C]3)=O;317.2021:[C]([C])[C][N]C(C1([C]N([C]c2[c][c][c][c]n2)[C]1)N3[C][C]([C][C]3)[O])=O;331.2162:[C]([C])[C][C][N]C(C1([C]N([C]c2[c][c][c][c]n2)[C]1)N3[C][C]([C][C]3)[O])=O;332.2197:[C]([C])[C][C][N]C(C1([C]N([C]c2[c][c][c][c]n2)[C]1)N3[C][C]([C][C]3)[O])=O;333.2139:[C]([C])[C][C]N1C([C]2[C][C]([C]N2C3([C]N([C][c][c][c][c])[C]3)C1=O)[O])=O;345.21:[C]([C])[C][C]N1C([C]2[C][C]([C]N2C3([C]N([C][c][c][c][c][c])[C]3)C1=O)[O])=O 358.200490692 CNP0070277 C19H26N4O3 55.0542:[C4H4+2H]+H+;79.0548:[C6H6]+H+;81.0692:[C6H6+2H]+H+;83.0605:[C4H5N2+H]+H+;85.0266:[C3H2NO2]+H+;97.017:[C4H4NO2-H]+;101.0596:[C5H7O2+H]+H+;102.0638:[C4H5NO2+2H]+H+;127.0387:[C5H7N2O2]+;129.0546:[C5H7N2O2+H]+H+;145.0492:[C9H9NO-2H]+;147.065:[C9H9NO]+;148.067:[C8H8N2O]+;157.0814:[C10H10N2-H]+;185.0809:[C8H11N2O3+H]+H+;197.0804:[C9H13N2O3]+;211.0943:[C9H11N3O3+H]+H+;299.1875:[C17H22N4O]+H+;313.2049:[C18H24N4O]+H+;314.2077:[C18H24N4O+H]+H+;317.2021:[C17H23N4O2+H]+H+;331.2162:[C18H26N4O2]+H+;332.2197:[C18H26N4O2+H]+H+;333.2139:[C18H25N3O3+H]+H+;345.21:[C19H26N3O3]+H+ UHFFFAOYSA IPCYRIZBZFGFIN 498.3418624795535 55.0542_79.0;79.0548_60.8;81.0692_82.6;83.0605_57.2;85.0266_44.5;97.017_41.8;101.0596_635.7;102.0638_89.0;127.0387_66.3;129.0546_908.2;145.0492_79.9;147.065_999.0;148.067_50.0;157.0814_41.8;185.0809_37.2;197.0804_70.8;211.0943_44.5;299.1875_46.3;313.2049_345.1;314.2077_90.8;317.2021_57.2;331.2162_890.0;332.2197_136.2;333.2139_41.8;345.21_65.4 25 60 1439 1439_CNP0070277 0.5400051176633222 0.7823466921364436 InChI=1S/C19H26N4O3/c1-2-3-7-22-17(25)16-8-15(24)11-23(16)19(18(22)26)12-21(13-19)10-14-5-4-6-20-9-14/h4-6,9,15-16,24H,2-3,7-8,10-13H2,1H3 1729.0;1531.0;1731.0;2034.0;1044.0;1144.0;1627.0;1506.0;915.0;1015.0;2035.0;1835.0;1834.0;1453.0;1101.0;1001.0;710.0;1396.0;1013.0;1113.0;1101.0;653.0;753.0;1325.0;1226.0 2 55.0542:[c]([c])[c][C];79.0548:[c]([c][c])c([c])[C];81.0692:[c]([c][c])c([c])[C];83.0605:[c]([c]n[c])[C][N];85.0266:N([C])([C]=O)[C]=O;97.017:[C]([C])N([C]=O)[C]=O;101.0596:[C]([C][C][C]=O)([C])[O];102.0638:[C]([C][N][C][C]=O)[O];127.0387:[C]1([C][C](C([N])=O)[N][C]1)[O];129.0546:[C]1([C][C](C([N])=O)[N][C]1)[O];145.0492:[c]([c])c([c])[C]N1[C][C]([C]1)[C]=O;147.065:[c]([c])c([c])[C]N1[C][C]([C]1)[C]=O;148.067:[c]([c]n[c])[C]N1[C][C]([C]1)[C]=O;157.0814:[c]1[c][c]n[c]c1[C]N2[C][C]([C]2)[C];185.0809:[C]([C])N(C([C]1[C][C]([C][N]1)[O])=O)[C]=O;197.0804:[C]([C])[C]N(C([C]1[C][C]([C][N]1)[O])=O)[C]=O;211.0943:[C]1([C][C]2C([N]C(C3([C][N][C]3)N2[C]1)=O)=O)[O];299.1875:[C]([C])[C][C]N1[C][C]([C])[N]C2([C]N([C]c3[c][c][c]n[c]3)[C]2)C1=O;313.2049:[C]([C])[C][C][N]C(C1([C]N([C]c2[c][c][c]n[c]2)[C]1)N3[C][C][C][C]3)=O;314.2077:[C]([C])[C][C][N]C(C1([C]N([C]c2[c][c][c]n[c]2)[C]1)N3[C][C][C][C]3)=O;317.2021:[C]([C])[C][N]C(C1([C]N([C]c2[c][c][c]n[c]2)[C]1)N3[C][C]([C][C]3)[O])=O;331.2162:[C]([C])[C][C][N]C(C1([C]N([C]c2[c][c][c]n[c]2)[C]1)N3[C][C]([C][C]3)[O])=O;332.2197:[C]([C])[C][C][N]C(C1([C]N([C]c2[c][c][c]n[c]2)[C]1)N3[C][C]([C][C]3)[O])=O;333.2139:[C]([C])[C][C]N1C([C]2[C][C]([C]N2C3([C]N([C]c([c][c])[c])[C]3)C1=O)[O])=O;345.21:[C]([C])[C][C]N1C([C]2[C][C]([C]N2C3([C]N([C]c([c][c][c])[c])[C]3)C1=O)[O])=O 358.200490692 CNP0304340 C19H26N4O3 55.0542:[C4H4+2H]+H+;79.0548:[C6H6]+H+;81.0692:[C6H6+2H]+H+;83.0605:[C4H4N2+2H]+H+;85.0266:[C3H2NO2]+H+;97.017:[C4H4NO2-H]+;101.0596:[C5H7O2+H]+H+;102.0638:[C4H5NO2+2H]+H+;127.0387:[C5H7N2O2]+;129.0546:[C5H7N2O2+H]+H+;145.0492:[C9H9NO-2H]+;147.065:[C9H9NO]+;148.067:[C8H8N2O]+;157.0814:[C10H10N2-H]+;185.0809:[C8H11N2O3+H]+H+;197.0804:[C9H13N2O3]+;211.0943:[C9H11N3O3+H]+H+;299.1875:[C17H22N4O]+H+;313.2049:[C18H24N4O]+H+;314.2077:[C18H24N4O+H]+H+;317.2021:[C17H23N4O2+H]+H+;331.2162:[C18H26N4O2]+H+;332.2197:[C18H26N4O2+H]+H+;333.2139:[C18H25N3O3+H]+H+;345.21:[C19H26N3O3]+H+ UHFFFAOYSA LUAPRRXFAJZXMV 498.32292609575626 55.0542_79.0;79.0548_60.8;81.0692_82.6;83.0605_57.2;85.0266_44.5;97.017_41.8;101.0596_635.7;102.0638_89.0;127.0387_66.3;129.0546_908.2;145.0492_79.9;147.065_999.0;148.067_50.0;157.0814_41.8;185.0809_37.2;197.0804_70.8;211.0943_44.5;299.1875_46.3;313.2049_345.1;314.2077_90.8;317.2021_57.2;331.2162_890.0;332.2197_136.2;333.2139_41.8;345.21_65.4 25 60 1439 1439_CNP0304340 0.5401790770849811 0.7823445642933795 InChI=1S/C19H26N4O3/c1-2-3-8-22-17(25)16-9-15(24)11-23(16)19(18(22)26)12-21(13-19)10-14-4-6-20-7-5-14/h4-7,15-16,24H,2-3,8-13H2,1H3 1729.0;1531.0;1731.0;2035.0;1044.0;1144.0;1627.0;1506.0;915.0;1015.0;2035.0;1835.0;1835.0;1453.0;1101.0;1001.0;710.0;1396.0;1013.0;1113.0;1101.0;653.0;753.0;1325.0;1226.0 2 55.0542:c([c])([c])[C];79.0548:[c][c]c([c][c])[C];81.0692:[c][c]c([c][c])[C];83.0605:[c]([c][c][C][N])[n];85.0266:N([C])([C]=O)[C]=O;97.017:[C]([C])N([C]=O)[C]=O;101.0596:[C]([C][C][C]=O)([C])[O];102.0638:[C]([C][N][C][C]=O)[O];127.0387:[C]1([C][C](C([N])=O)[N][C]1)[O];129.0546:[C]1([C][C](C([N])=O)[N][C]1)[O];145.0492:[c][c]c([c])[C]N1[C][C]([C]1)[C]=O;147.065:[c][c]c([c])[C]N1[C][C]([C]1)[C]=O;148.067:[c][c]c([c])[C]N1[C][C]([C]1)[C]=O;157.0814:[c]1[c]c([c][c]n1)[C]N2[C][C]([C]2)[C];185.0809:[C]([C])N(C([C]1[C][C]([C][N]1)[O])=O)[C]=O;197.0804:[C]([C])[C]N(C([C]1[C][C]([C][N]1)[O])=O)[C]=O;211.0943:[C]1([C][C]2C([N]C(C3([C][N][C]3)N2[C]1)=O)=O)[O];299.1875:[C]([C])[C][C]N1[C][C]([C])[N]C2([C]N([C]c3[c][c]n[c][c]3)[C]2)C1=O;313.2049:[C]([C])[C][C][N]C(C1([C]N([C]c2[c][c]n[c][c]2)[C]1)N3[C][C][C][C]3)=O;314.2077:[C]([C])[C][C][N]C(C1([C]N([C]c2[c][c]n[c][c]2)[C]1)N3[C][C][C][C]3)=O;317.2021:[C]([C])[C][N]C(C1([C]N([C]c2[c][c]n[c][c]2)[C]1)N3[C][C]([C][C]3)[O])=O;331.2162:[C]([C])[C][C][N]C(C1([C]N([C]c2[c][c]n[c][c]2)[C]1)N3[C][C]([C][C]3)[O])=O;332.2197:[C]([C])[C][C][N]C(C1([C]N([C]c2[c][c]n[c][c]2)[C]1)N3[C][C]([C][C]3)[O])=O;333.2139:[C]([C])[C][C]N1C([C]2[C][C]([C]N2C3([C]N([C]c([c])[c][c])[C]3)C1=O)[O])=O;345.21:[C]([C])[C][C]N1C([C]2[C][C]([C]N2C3([C]N([C]c([c][c])[c][c])[C]3)C1=O)[O])=O 358.200490692 CNP0007724 C19H26N4O3 55.0542:[C4H4+2H]+H+;79.0548:[C6H6]+H+;81.0692:[C6H6+2H]+H+;83.0605:[C4H4N2+2H]+H+;85.0266:[C3H2NO2]+H+;97.017:[C4H4NO2-H]+;101.0596:[C5H7O2+H]+H+;102.0638:[C4H5NO2+2H]+H+;127.0387:[C5H7N2O2]+;129.0546:[C5H7N2O2+H]+H+;145.0492:[C9H9NO-2H]+;147.065:[C9H9NO]+;148.067:[C9H9NO]+H+;157.0814:[C10H10N2-H]+;185.0809:[C8H11N2O3+H]+H+;197.0804:[C9H13N2O3]+;211.0943:[C9H11N3O3+H]+H+;299.1875:[C17H22N4O]+H+;313.2049:[C18H24N4O]+H+;314.2077:[C18H24N4O+H]+H+;317.2021:[C17H23N4O2+H]+H+;331.2162:[C18H26N4O2]+H+;332.2197:[C18H26N4O2+H]+H+;333.2139:[C18H25N3O3+H]+H+;345.21:[C19H26N3O3]+H+ UHFFFAOYSA KHOGLYSXDARSAR 498.3215707465324 55.0542_79.0;79.0548_60.8;81.0692_82.6;83.0605_57.2;85.0266_44.5;97.017_41.8;101.0596_635.7;102.0638_89.0;127.0387_66.3;129.0546_908.2;145.0492_79.9;147.065_999.0;148.067_50.0;157.0814_41.8;185.0809_37.2;197.0804_70.8;211.0943_44.5;299.1875_46.3;313.2049_345.1;314.2077_90.8;317.2021_57.2;331.2162_890.0;332.2197_136.2;333.2139_41.8;345.21_65.4 25 60 1439 1439_CNP0007724 0.5402205195177747 0.7798594089138388 InChI=1S/C24H26N2O/c1-15-9-10-17(16(2)11-15)14-25-23-18-7-5-6-8-19(18)26-20-12-24(3,4)13-21(27)22(20)23/h5-11H,12-14H2,1-4H3,(H,25,26) 796.0;1324.0;1224.0;796.0;1639.0;896.0;1324.0;348.0;448.0;1596.0;305.0;1309.0;1144.0;1044.0;1492.0;1058.0;796.0;958.0;1101.0;1001.0;1101.0;1001.0;961.0;696.0;2120.0;2284.0;696.0;696.0;796.0;1977.0;448.0 2 55.0542:[C]([C])([C])[C];79.0548:c([C])([c])[c][c][C];81.0692:c([C])([c])[c][c][C];83.0491:[C]([C][C]([C])[C])=O;85.1012:[C][C]C([C])([C])[C];93.0695:[c]1[c][c][c]c([C])[c]1;95.0854:[c][c]c([C])[c][c][C];105.07:[c]1[c]c([C])[c]c([C])[c]1;107.0862:[c]1[c]c([C])[c]c([C])[c]1;109.1021:[c]1[C]C([C])([C])[C][C][c]1;119.0852:[c]1[c]c([C])[c]c([C])c1[C];127.0387:[c]1[c][c]c2c([c]1)n[c][c][c]2;129.0546:[c]1[c][c][c]c([C])c1[C]N=[c];130.0585:[c]1[c][c][c]c([C])c1[C]N=[c];145.0492:[c]1[c][c][c]c([c]1)n[c][c][C]=O;147.065:[c]1[C]C([C])([C])[C]C(c1c=[N])=O;147.1162:[c]1[c]c([C])[c]c([C])c1[C]N=[c];148.067:[c]1[C]C([C])([C])[C]C(c1c=[N])=O;157.0814:[c]1[c][c]c2c([c]1)nc([C])[c]c2=[N];183.0609:[c]1[c][c]c2c([c]1)n[c]c(C([C])=O)c2=[N];185.0809:[c]1[c][c]c2c([c]1)n[c]c(C([C])=O)c2=[N];197.0804:[c]1[c][c]c2c([c]1)nc([C])c(C([C])=O)c2=[N];211.0943:[c]1[c][c]c2c([c]1)nc3[C][C]([C])[C]C(c3[c]2)=O;213.1096:[c]1[c][c][c]c([c]1)nc2[C]C([C])([C])[C]C([c]2)=O;281.2145:[c]1[c]c([C])[c]c([C])c1[C]N=c2[c][c]nc([C]C([C])([C])[C])[c]2;295.1951:[c]([c])[c]c([c]C([C]C([C])([C])[C])=O)=N[C]c1[c][c]c([C])[c]c1[C];317.2021:[c]1[c][c]c2c([c]1)nc([C][C]([C])[C])[c]c2=N[C]c3[c][c]c([C])[c]c3[C];331.2162:[c]1[c][c]c2c([c]1)nc([C]C([C])([C])[C])[c]c2=N[C]c3[c][c]c([C])[c]c3[C];332.2197:[c]1[c][c]c2c([c]1)nc([C]C([C])([C])[C])[c]c2=N[C]c3[c][c]c([C])[c]c3[C];333.2139:[c]([c])c([c][c][c])c([c]C([C]C([C])([C])[C])=O)=N[C]c1[c][c]c([C])[c]c1[C];345.21:[c]1[c][c]c2c([c]1)nc3[C]C([C])([C])[C]C(c3c2=N[C]c4[c][c][c][c]c4[C])=O 358.204513452 CNP0322787 C24H26N2O 55.0542:[C4H8-H]+;79.0548:[C6H8-H]+;81.0692:[C6H8]+H+;83.0491:[C5H8O-H]+;85.1012:[C6H10+2H]+H+;93.0695:[C7H6+2H]+H+;95.0854:[C7H9+H]+H+;105.07:[C8H9]+;107.0862:[C8H9+H]+H+;109.1021:[C8H10+2H]+H+;119.0852:[C9H11]+;127.0387:[C9H5N]+;129.0546:[C9H8N-H]+;130.0585:[C9H8N]+;145.0492:[C9H5NO+H]+H+;147.065:[C9H10NO-H]+;147.1162:[C10H11N+H]+H+;148.067:[C9H10NO]+;157.0814:[C10H7N2+H]+H+;183.0609:[C11H7N2O]+;185.0809:[C11H7N2O+H]+H+;197.0804:[C12H9N2O]+;211.0943:[C14H12NO]+H+;213.1096:[C14H15NO]+;281.2145:[C19H22N2+2H]+H+;295.1951:[C20H23NO+H]+H+;317.2021:[C22H24N2]+H+;331.2162:[C23H26N2]+H+;332.2197:[C23H26N2+H]+H+;333.2139:[C23H25NO+H]+H+;345.21:[C23H23N2O+H]+H+ UHFFFAOYSA XWJVAEPEHQJGAA 496.738628154734 55.0542_79.0;79.0548_60.8;81.0692_82.6;83.0491_172.6;85.1012_79.9;93.0695_80.8;95.0854_154.4;105.07_71.7;107.0862_63.6;109.1021_42.7;119.0852_36.3;127.0387_66.3;129.0546_908.2;130.0585_54.5;145.0492_79.9;147.065_999.0;147.1162_41.8;148.067_50.0;157.0814_41.8;183.0609_45.4;185.0809_37.2;197.0804_70.8;211.0943_44.5;213.1096_42.7;281.2145_40.9;295.1951_290.6;317.2021_57.2;331.2162_890.0;332.2197_136.2;333.2139_41.8;345.21_65.4 31 60 1439 1439_CNP0322787 0.5348091360858943 0.7641528831850336 InChI=1S/C19H26N4O3/c1-22-8-6-12(7-9-22)21-16-15-10-25-19(26-15)17(18(16)24)23-11-20-13-4-2-3-5-14(13)23/h2-5,11-12,15-19,21,24H,6-10H2,1H3 958.0;1158.0;1001.0;2122.0;1101.0;2120.0;710.0;610.0;696.0;2022.0;1920.0;1920.0;1001.0;1920.0;1631.0;1516.0;2022.0;1922.0;1729.0;2022.0;1631.0;665.0;2549.0;1668.0;1416.0;1516.0;1573.0;1573.0;2144.0;1326.0;1226.0 2 55.0542:[C][C][C][C];83.0605:[C]([C][C][N])[N][C];85.0266:[C]1[C]O[C]([C])O1;97.017:[C]1[C]O[C]([C][n])O1;102.0638:[C]1([C]O[C]O1)[C][N];111.0438:[c]1[c]n[c]n1[C][C][O];127.0387:[C]12[C]O[C]([C][C]([C]1)[O])O2;129.0546:[C]12[C]O[C]([C][C]([C]1)[O])O2;130.0585:[c]1[c][c]c2c([c]1)n([c]n2)[C];145.0492:[c]1[c][c][c]c([c]1)n([c])[C][C][O];147.065:[c]([c])c1c([c])n[c]n1[C][C][O];148.067:[c]([c])c1c([c])n[c]n1[C][C][O];157.0814:[C]12[C]O[C]([C][C]([C]1[N][C])[O])O2;163.0587:c1([c])[c]n([c]n1)[C][C]2O[C][C]O2;183.0609:[C]12[C]O[C]([C]([C]([C]1[N])[O])n[c][n])O2;185.0809:[c]1[c][c]c2c([c]1)n([c]n2)[C][C]O[C][C];187.061:[c]1[c][c][c]c([c]1)n([c])[C][C]2O[C][C]O2;197.0804:[C]([C])[N][C]1[C]2[C]O[C]([C]([C]1[O])n[c])O2;211.0943:[c]1[c]n[c]n1[C]2[C]([C]([C]3[C]O[C]2O3)[N])[O];213.1096:[C]([C])[N][C]1[C]2[C]O[C]([C]([C]1[O])n[c][n])O2;217.0677:[c]1[c][c][c]c([c]1)n[C]2[C]([C][C]3[C]O[C]2O3)[O];227.0881:[c]1[c][c]c2c([c]1)n([c]n2)[C]3[C][C][C]4[C]O[C]3O4;295.1951:[c]([c])[c]n[C]1[C]([C]([C]2[C]O[C]1O2)[N][C]3[C][C]N([C])[C][C]3)[O];299.1875:[c]([c])c1c([c][c])n([c]n1)[C][C]([C]([C])[N][C]2[C][C]N([C])[C][C]2)[O];313.2049:[c]1[c][c]c2c([c]1)n([c]n2)[C][C]O[C]([C])[C][N][C]3[C][C]N([C])[C][C]3;314.2077:[c]1[c][c]c2c([c]1)n([c]n2)[C][C]O[C]([C])[C][N][C]3[C][C]N([C])[C][C]3;317.2021:[c]1[c][c]c2c([c]1)n([c]n2)[C]3[C]([C]([C]([C])O[C]3)[N][C][C][C][N][C])[O];331.2162:[c]1[c][c]c2c([c]1)n([c]n2)[C]3[C]([C]([C]([C])O[C]3)[N][C]([C])[C][C][N][C])[O];332.2197:[c]([c])c1c([c])n[c]n1[C]2[C]([C]([C]([C])O[C]2)[N][C]3[C][C]N([C])[C][C]3)[O];333.2139:[c]1[c][c][c]c([c]1)n[C]2[C]([C]([C]3[C]O[C]2O3)[N][C]4[C][C]N([C])[C][C]4)[O];345.21:[c]1[c][c][c]c([c]1)n([c])[C]2[C]([C]([C]3[C]O[C]2O3)[N][C]4[C][C]N([C])[C][C]4)[O] 358.200490692 CNP0006365 C19H26N4O3 55.0542:[C4H7]+;83.0605:[C4H9N2-2H]+;85.0266:[C4H5O2]+;97.017:[C4H5NO2-2H]+;102.0638:[C4H6NO2+H]+H+;111.0438:[C5H4N2O+2H]+H+;127.0387:[C6H8O3-H]+;129.0546:[C6H8O3]+H+;130.0585:[C8H6N2]+;145.0492:[C9H8NO-H]+;147.065:[C8H7N2O]+;148.067:[C8H7N2O]+H+;157.0814:[C7H10NO3]+H+;163.0587:[C8H7N2O2]+;183.0609:[C7H10N3O3-H]+;185.0809:[C11H10N2O-H]+;187.061:[C11H10NO2-H]+;197.0804:[C9H13N2O3]+;211.0943:[C9H10N3O3+2H]+H+;213.1096:[C9H13N3O3+H]+H+;217.0677:[C12H12NO3-H]+;227.0881:[C13H11N2O2]+;295.1951:[C15H23N3O3+H]+H+;299.1875:[C17H23N4O]+;313.2049:[C18H24N4O]+H+;314.2077:[C18H24N4O+H]+H+;317.2021:[C17H22N4O2+2H]+H+;331.2162:[C18H24N4O2+2H]+H+;332.2197:[C18H25N4O2+2H]+H+;333.2139:[C18H25N3O3+H]+H+;345.21:[C19H26N3O3]+H+ UHFFFAOYSA RIHLWYANEXBGSH 486.7342120325126 55.0542_79.0;83.0605_57.2;85.0266_44.5;97.017_41.8;102.0638_89.0;111.0438_463.2;127.0387_66.3;129.0546_908.2;130.0585_54.5;145.0492_79.9;147.065_999.0;148.067_50.0;157.0814_41.8;163.0587_38.1;183.0609_45.4;185.0809_37.2;187.061_36.3;197.0804_70.8;211.0943_44.5;213.1096_42.7;217.0677_58.1;227.0881_39.1;295.1951_290.6;299.1875_46.3;313.2049_345.1;314.2077_90.8;317.2021_57.2;331.2162_890.0;332.2197_136.2;333.2139_41.8;345.21_65.4 31 60 1439 1439_CNP0006365 0.5344037049745608 0.7597557250110194 InChI=1S/C19H26N4O3/c1-13(24)22-7-5-14(6-8-22)20-10-15-11-26-12-19-21-17-9-16(25-2)3-4-18(17)23(15)19/h3-4,9,14-15,20H,5-8,10-12H2,1-2H3 665.0;958.0;808.0;1224.0;2297.0;1025.0;1180.0;1158.0;1280.0;405.0;1225.0;1573.0;1025.0;2144.0;1125.0;2122.0;1225.0;753.0;653.0;1226.0;753.0;1125.0;865.0 2 55.0542:[C][C][C][C];83.0491:[c][c]c([c])O[C];111.0438:[C]([C][C][N])[N]C([C])=O;125.0102:[c]1[c][c][c]c2c1nc([C])n2;127.0387:[c]1[c][c][c]c2c1nc([C])n2;129.0546:[c]1[c][c][c]c2c1nc([C])n2;130.0585:[c]1[c][c][c]c2c1nc([C])n2;145.0492:[c]1[c]c([c]c2c1n[c]n2)O[C];147.065:[c]1[c]c([c]c2c1n[c]n2)O[C];148.067:[c]1[c]c([c]c2c1n[c]n2)O[C];163.0587:[c]1[c]c([c]c2c1nc([C][O])n2)[O];183.0609:[c]1[c][c][c]c2c1n3[C]([C])[C]O[C]c3n2;185.0809:[c]1[c][c][c]c2c1n3[C]([C])[C]O[C]c3n2;187.061:[c]1[c]c([c]c2c1n3[C][C]O[C]c3n2)[O];295.1951:[c]([c][c]O[C])[c]n[C]([C][N][C]1[C][C]N([C][C]1)C([C])=O)[C][O];299.1875:[c]1[c]c([c]c2c1n([C]([C][N][C]3[C][C][N][C][C]3)[C])c([C])n2)O[C];313.2049:[c]1[c][c][c]c2c1n([C]([C][N][C]3[C][C]N([C][C]3)C([C])=O)[C])c([C])n2;314.2077:[c]1[c][c][c]c2c1n([C]([C][N][C]3[C][C]N([C][C]3)C([C])=O)[C])c([C])n2;317.2021:[c]1[c]c([c]c2c1n3[C]([C][N][C]4[C][C][N][C][C]4)[C]O[C]c3n2)O[C];331.2162:[c]1[c]c([c]c2c1n([C]([C][N][C]([C])[C][C][N]C([C])=O)[C])c([C])n2)O[C];332.2197:[C]1[C][C]([C][C]N1C([C])=O)[N][C][C]([C])n2c([c])c([c][c]O[C])nc2[C];333.2139:[c]1[c]c([c][c]c1n2[C]([C][N][C][C][C]N([C])C([C])=O)[C]O[C][c]2)O[C];345.21:[c]1[c]c([c][c]c1n2[C]([C][N][C]3[C][C]N([C][C]3)C([C])=O)[C]O[C][c]2)O[C] 358.200490692 CNP0309514 C19H26N4O3 55.0542:[C4H7]+;83.0491:[C5H6O]+H+;111.0438:[C5H9N2O-2H]+;125.0102:[C8H3N2-2H]+;127.0387:[C8H3N2]+;129.0546:[C8H3N2+H]+H+;130.0585:[C8H3N2+2H]+H+;145.0492:[C8H6N2O-H]+;147.065:[C8H6N2O]+H+;148.067:[C8H6N2O+H]+H+;163.0587:[C8H5N2O2+H]+H+;183.0609:[C11H9N2O-2H]+;185.0809:[C11H9N2O]+;187.061:[C10H8N2O2-H]+;295.1951:[C15H23N3O3+H]+H+;299.1875:[C17H23N4O]+;313.2049:[C18H23N4O+H]+H+;314.2077:[C18H23N4O+2H]+H+;317.2021:[C17H23N4O2+H]+H+;331.2162:[C18H24N4O2+2H]+H+;332.2197:[C18H25N4O2+2H]+H+;333.2139:[C18H24N3O3+2H]+H+;345.21:[C19H26N3O3]+H+ UHFFFAOYSA NYJNSWWDUGYGHM 483.9334016631393 55.0542_79.0;83.0491_172.6;111.0438_463.2;125.0102_68.1;127.0387_66.3;129.0546_908.2;130.0585_54.5;145.0492_79.9;147.065_999.0;148.067_50.0;163.0587_38.1;183.0609_45.4;185.0809_37.2;187.061_36.3;295.1951_290.6;299.1875_46.3;313.2049_345.1;314.2077_90.8;317.2021_57.2;331.2162_890.0;332.2197_136.2;333.2139_41.8;345.21_65.4 23 60 1439 1439_CNP0309514 0.5292219742288596 0.7488138475407369 InChI=1S/C19H26N4O3/c1-14(24)21-8-5-16(6-9-21)22-11-17-18(12-22)26-13-19(25)23(17)10-15-4-2-3-7-20-15/h2-4,7,16-18H,5-6,8-13H2,1H3 958.0;1531.0;1731.0;2034.0;1113.0;1101.0;1463.0;765.0;1451.0;1320.0;1396.0;405.0;2089.0;653.0;1989.0;753.0;1325.0;1561.0;765.0;1226.0;665.0;765.0 2 55.0542:[C][C][C][C];79.0548:[c]([c][c][c][C])[c];81.0692:[c]([c][c][c][C])[c];83.0605:[c]([c])n[c][C][N];85.0266:C([C][O])([N][C])=O;97.017:[C]1[C][N]C([C]O1)=O;101.0596:[C]([C])([C])O[C][C]=O;111.0438:[C]([C])[C]([C])O[C][C]=O;123.0142:[c]([C][N]C([C][O])=O)n[c];127.0387:[c]([C][N]C([C][O])=O)n[c];130.0585:[c]1[c][c]c([C][N][C][C])n[c]1;147.065:[c]1[c][c]c([C][N]C([C])=O)n[c]1;148.067:[c]1[c][c]c([C][N]C([C])=O)n[c]1;163.0587:[c]1[c][c]c([C][N]C([C][O])=O)n[c]1;299.1875:[c]1[c][c]c([C][N][C]2[C]N([C][C]2)[C]3[C][C]N([C][C]3)C([C])=O)n[c]1;313.2049:[c]1[c][c]c([C]N([C]2[C]N([C][C]2)[C]3[C][C]N([C][C]3)[C][C])[C]=O)n[c]1;314.2077:[c]1[c][c]c([C][N][C]2[C]N([C][C]2O[C])[C]3[C][C]N([C][C]3)[C][C])n[c]1;317.2021:[c]1[c][c]c([C]N2[C]3[C]N([C][C]3O[C]C2=O)[C]4[C][C][N][C][C]4)n[c]1;331.2162:[c]1[c][c]c([C][N][C]2[C]N([C][C]2O[C])[C]3[C][C]N([C][C]3)C([C])=O)n[c]1;332.2197:[c]1[c][c]c([C][N][C]2[C]N([C][C]2O[C])[C]3[C][C]N([C][C]3)C([C])=O)n[c]1;333.2139:[c][c][c][c][C]N1[C]2[C]N([C][C]2O[C]C1=O)[C]3[C][C]N([C][C]3)C([C])=O;345.21:[c]([c][c][c][C]N1[C]2[C]N([C][C]2O[C]C1=O)[C]3[C][C]N([C][C]3)C([C])=O)[c] 358.200490692 CNP0214845 C19H26N4O3 55.0542:[C4H7]+;79.0548:[C6H6]+H+;81.0692:[C6H6+2H]+H+;83.0605:[C4H4N2+2H]+H+;85.0266:[C3H4NO2-H]+;97.017:[C4H4NO2-H]+;101.0596:[C5H6O2+2H]+H+;111.0438:[C6H8O2-H]+;123.0142:[C5H5N2O2-2H]+;127.0387:[C5H5N2O2+H]+H+;130.0585:[C8H8N2-2H]+;147.065:[C8H8N2O-H]+;148.067:[C8H8N2O]+;163.0587:[C8H8N2O2-H]+;299.1875:[C17H24N4O-H]+;313.2049:[C18H24N4O]+H+;314.2077:[C18H26N4O]+;317.2021:[C17H23N4O2+H]+H+;331.2162:[C18H26N4O2]+H+;332.2197:[C18H26N4O2+H]+H+;333.2139:[C18H25N3O3+H]+H+;345.21:[C19H26N3O3]+H+ UHFFFAOYSA ZDUGPFWTUGUBKK 476.9638721019131 55.0542_79.0;79.0548_60.8;81.0692_82.6;83.0605_57.2;85.0266_44.5;97.017_41.8;101.0596_635.7;111.0438_463.2;123.0142_82.6;127.0387_66.3;130.0585_54.5;147.065_999.0;148.067_50.0;163.0587_38.1;299.1875_46.3;313.2049_345.1;314.2077_90.8;317.2021_57.2;331.2162_890.0;332.2197_136.2;333.2139_41.8;345.21_65.4 22 60 1439 1439_CNP0214845 0.5276707194374923 0.7441161155508323 InChI=1S/C21H27FN2O2/c1-21(2)15(12-20(21)23-17-7-9-25-10-8-17)11-18-13-19(26-24-18)14-3-5-16(22)6-4-14/h3-6,13,15,17,20,23H,7-12H2,1-2H3 1001.0;1032.0;753.0;853.0;753.0;2443.0;1630.0;1530.0;1730.0;1219.0;2649.0;932.0;1672.0;2121.0;1244.0;1244.0;1568.0;1280.0;1180.0;2116.0;1280.0;1180.0;1804.0;1904.0;2780.0;1280.0;1292.0;1224.0;1944.0;1616.0;2144.0;2116.0;448.0 2 55.0542:[C]([C])([C])[C];79.0548:[c]1[c][c][c][c][c]1;81.0692:[C]1[C][C]C1([C])[C];85.1012:[C]1[C][C]C1([C])[C];95.0854:[C]1([C])[C][C]C1([C])[C];97.017:[c]([c][c]-[c]o)[c]F;107.0862:[C]1([C][c])[C][C]C1([C])[C];109.1021:[C]1([C][c])[C][C]C1([C])[C];119.0852:[C]1([C][c][c])[C][C]C1([C])[C];123.0142:[c]1[c]c([c][c]c1F)-[c]o;127.0387:[c]([c][c]-[c]o[n])c([c])F;145.0492:[c]1[c]c([c][c][c]1)-c2[c][c]no2;147.065:[c][c]c([c][c])-c1[c]c([C])no1;147.1162:[C]1([C][c][c])[C][C](C1([C])[C])[N][C];148.067:[C]([C]c1[c][c]on1)([C])[C]([C])[C];155.1789:[C]1([C])[C][C](C1([C])[C])[N][C]([C])[C];163.0587:[c]1[c]c([c][c]c1F)-c([c][c][C])o;183.0609:[c]1[c]c([c][c][c]1)-c2[c]c([C][C][C])no2;185.0809:[c]1[c]c([c][c][c]1)-c2[c]c([C][C][C])no2;187.061:[c]1[c]c([c][c]c1F)-c([c][c][C][C][C])o;211.0943:[c]1[c]c([c][c][c]1)-c2[c]c([C][C][C]([C])[C])no2;213.1096:[c]1[c]c([c][c][c]1)-c2[c]c([C][C][C]([C])[C])no2;235.2046:[C]1[C][C]([C][C]O1)[N][C]2[C][C]([C][c][c][c])C2([C])[C];236.2096:[C]1[C][C]([C][C]O1)[N][C]2[C][C]([C][c][c][c])C2([C])[C];295.1951:[c][c]c([c][c])-[c][c][c][C][C]1[C][C](C1([C])[C])[N][C]2[C][C]O[C][C]2;299.1875:[c]1[c]c([c][c][c]1)-c2[c]c([C][C][C][C][N][C]3[C][C]O[C][C]3)no2;313.2049:[c]1[c]c([c][c][c]1)-c2[c]c([C][C]3[C][C](C3([C])[C])[N][C][C][C][O])no2;314.2077:[c][c]c([c])-c1[c]c([C][C]2[C][C](C2([C])[C])[N][C]3[C][C]O[C][C]3)no1;317.2021:[c]([c][c]-c1[c]c([C][C]2[C][C](C2([C])[C])[N][C]([C][C])[C][C])no1)[c]F;331.2162:[c]1[c]c([c][c]c1F)-c2[c]c([C][C]C([C])([C])[C][N][C]([C][C])[C][C])no2;332.2197:[c]([c][c]-c1[c]c([C][C]2[C][C](C2([C])[C])[N][C]([C][C])[C][C])no1)c([c])F;333.2139:[c]1[c]c([c][c]c1F)-c([c][c][C][C]2[C][C](C2([C])[C])[N][C][C][C]O[C])o;345.21:[c]1[c]c([c][c]c1F)-c2[c]c([C][C]3[C][C]([C]3[C])[N][C]4[C][C]O[C][C]4)no2 358.205656324 CNP0004269 C21H27FN2O2 55.0542:[C4H7]+;79.0548:[C6H4+2H]+H+;81.0692:[C6H10-H]+;85.1012:[C6H10+2H]+H+;95.0854:[C7H12-H]+;97.017:[C5H2FO]+;107.0862:[C8H12-H]+;109.1021:[C8H12]+H+;119.0852:[C9H13-2H]+;123.0142:[C7H4FO]+;127.0387:[C6H3FNO+2H]+H+;145.0492:[C9H5NO+H]+H+;147.065:[C9H7NO+H]+H+;147.1162:[C10H15N-2H]+;148.067:[C9H12NO-2H]+;155.1789:[C10H18N+2H]+H+;163.0587:[C10H7FO]+H+;183.0609:[C12H10NO-H]+;185.0809:[C12H10NO]+H+;187.061:[C12H10FO-2H]+;211.0943:[C14H14NO-H]+;213.1096:[C14H14NO]+H+;235.2046:[C15H23NO+H]+H+;236.2096:[C15H23NO+2H]+H+;295.1951:[C20H27NO-2H]+;299.1875:[C18H21N2O2+H]+H+;313.2049:[C19H23N2O2+H]+H+;314.2077:[C19H26N2O2]+;317.2021:[C19H25FN2O]+H+;331.2162:[C20H25FN2O+2H]+H+;332.2197:[C20H26FN2O+2H]+H+;333.2139:[C20H25FNO2+2H]+H+;345.21:[C20H24FN2O2+H]+H+ UHFFFAOYSA CUYBUBRKIHJTKH 473.9716084740961 55.0542_79.0;79.0548_60.8;81.0692_82.6;85.1012_79.9;95.0854_154.4;97.017_41.8;107.0862_63.6;109.1021_42.7;119.0852_36.3;123.0142_82.6;127.0387_66.3;145.0492_79.9;147.065_999.0;147.1162_41.8;148.067_50.0;155.1789_52.7;163.0587_38.1;183.0609_45.4;185.0809_37.2;187.061_36.3;211.0943_44.5;213.1096_42.7;235.2046_47.2;236.2096_37.2;295.1951_290.6;299.1875_46.3;313.2049_345.1;314.2077_90.8;317.2021_57.2;331.2162_890.0;332.2197_136.2;333.2139_41.8;345.21_65.4 33 60 1439 1439_CNP0004269 0.5257955263472782 0.7351622019509423 InChI=1S/C19H26N4O3/c1-2-23-11-5-6-13(23)12-20-17(24)10-9-16-19(26)21-15-8-4-3-7-14(15)18(25)22-16/h3-4,7-8,13,16H,2,5-6,9-12H2,1H3,(H,20,24)(H,21,26)(H,22,25) 958.0;1366.0;1309.0;1509.0;1466.0;1509.0;1201.0;1572.0;915.0;1015.0;1013.0;1001.0;1101.0;1366.0;653.0;908.0;708.0;1466.0;1729.0;1772.0;1631.0;2342.0;1113.0;1521.0;753.0;1061.0;1814.0;918.0 2 55.0542:[C]([C][C])[C];83.0605:[C]([C])[N][C][C][N];85.0266:[C]([C]N=[C][O])[O];97.017:[C]([C])([C][O])N=[C][O];101.0596:[C][C][C](C(=[N])[O])[N];102.0638:[C]([C])([C][O])N=[C][O];111.0438:[C]([C])[N][C][C]N=[C][O];123.0142:[c]1[c]C(=N[C]C(=N1)[O])[O];127.0387:[C]([C][C]C(=[N])[O])C(=[N])[O];129.0546:[C]([C][C]C(=[N])[O])C(=[N])[O];145.0492:[c]1[c][c]c(c([c]1)N=[C][O])[C]=[N];147.065:[c]1[c][c][c]c([c]1)N=C([C][C])[O];148.067:[c]1[c][c][c]c([c]1)N=C([C][C])[O];157.0814:[C]([C][C](C(=[N])[O])[N])C(=N[C])[O];163.0587:[c]1[c][c]c(c([c]1)N=[C][O])C(=[N])[O];183.0609:[c]1[c][c]c2c([c]1)N=C([C]([C][C])N=[C]2)[O];185.0809:[c]1[c][c]c2c([c]1)N=C([C]([C][C])N=[C]2)[O];187.061:[c]1[c][c]c([c][c]1)C(=N[C]([C][C])[C][O])[O];197.0804:[C]([C][C]1C(=N[c][c]C(=N1)[O])[O])C(=[N])[O];211.0943:[C]([C][C]1C(=N[c][c]C(=N1)[O])[O])C(=N[C])[O];217.0677:[c]1[c][c]c([c][c]1)C(=N[C]([C][C][C][O])[C][O])[O];295.1951:[C]([C])N1[C][C][C][C]1[C]N=C([C][C][C]([C][O])N=C([c][c])[O])[O];299.1875:[C]([C])N1[C][C][C][C]1[C]N=[C][C][C][C]C(=Nc2[c][c][c][c][c]2)[O];313.2049:[C]([C])N1[C][C][C][C]1[C]N=[C][C][C][C](C(=Nc2[c][c][c][c][c]2)[O])[N];317.2021:[C]([C])N1[C][C][C][C]1[C]N=C([C][C][C]C(=Nc2[c][c][c][c][c]2)[O])[O];331.2162:[C]([C])N1[C][C][C][C]1[C]N=C([C][C][C](C(=Nc2[c][c][c][c][c]2)[O])[N])[O];333.2139:[C]([C])N([C])[C]([C])[C]N=C([C][C][C]([C][O])N=C(c1[c][c][c][c][c]1)[O])[O];345.21:[C]([C])N1[C][C][C][C]1[C]N=C([C][C][C]([C][O])N=C(c2[c][c][c][c][c]2)[O])[O] 358.200490692 CNP0402951 C19H26N4O3 55.0542:[C4H7]+;83.0605:[C4H8N2-H]+;85.0266:[C3H3NO2]+;97.017:[C4H5NO2-2H]+;101.0596:[C4H6N2O+2H]+H+;102.0638:[C4H5NO2+2H]+H+;111.0438:[C5H9N2O-2H]+;123.0142:[C5H3N2O2]+;127.0387:[C5H7N2O2]+;129.0546:[C5H7N2O2+H]+H+;145.0492:[C8H4N2O]+H+;147.065:[C9H8NO]+H+;148.067:[C9H8NO+H]+H+;157.0814:[C6H9N3O2+H]+H+;163.0587:[C8H6N2O2]+H+;183.0609:[C11H9N2O-2H]+;185.0809:[C11H9N2O]+;187.061:[C11H11NO2-2H]+;197.0804:[C8H8N3O3+2H]+H+;211.0943:[C9H10N3O3+2H]+H+;217.0677:[C12H12NO3-H]+;295.1951:[C15H22N3O3+2H]+H+;299.1875:[C18H23N3O+H]+H+;313.2049:[C18H22N4O+2H]+H+;317.2021:[C18H25N3O2+H]+H+;331.2162:[C18H25N4O2+H]+H+;333.2139:[C18H24N3O3+2H]+H+;345.21:[C19H26N3O3]+H+ UHFFFAOYSA GKAFSDCRZWLIML 468.2683307968798 55.0542_79.0;83.0605_57.2;85.0266_44.5;97.017_41.8;101.0596_635.7;102.0638_89.0;111.0438_463.2;123.0142_82.6;127.0387_66.3;129.0546_908.2;145.0492_79.9;147.065_999.0;148.067_50.0;157.0814_41.8;163.0587_38.1;183.0609_45.4;185.0809_37.2;187.061_36.3;197.0804_70.8;211.0943_44.5;217.0677_58.1;295.1951_290.6;299.1875_46.3;313.2049_345.1;317.2021_57.2;331.2162_890.0;333.2139_41.8;345.21_65.4 28 60 1439 1439_CNP0402951 0.5204015639811923 0.7300910813045658 InChI=1S/C19H26N4O3/c1-19(2)18(25)21-8-11-23(19)13-17(24)20-7-10-22-9-6-14-12-15(26-3)4-5-16(14)22/h4-6,9,12H,7-8,10-11,13H2,1-3H3,(H,20,24)(H,21,25) 708.0;1478.0;2650.0;865.0;1224.0;865.0;665.0;1838.0;1015.0;1113.0;1521.0;753.0;753.0;1061.0;808.0;708.0;808.0;2242.0;405.0;305.0;918.0;405.0;915.0;908.0 2 55.0542:[C]([C])([C])[C];79.0548:[c][c]c([c])[c][c];83.0491:[c][c]c([c])O[C];83.0605:[c]([c])n[C][C][N];101.0596:[C]([C])[N][C]C(=[N])[O];111.0438:[C]1[C]N=C([C]([C])[N]1)[O];127.0387:[c]1[c][c][c]c2[c][c]n([C])c12;129.0546:[c]1[c][c][c]c2[c][c]n([C])c12;130.0585:[c]1[c][c][c]c2[c][c]n([C])c12;145.0492:[c]1[c]c([c]c2[c][c]nc12)O[C];147.065:[c]1[c]c([c]c2[c][c]nc12)O[C];148.067:[c]1[c]c([c]c2[c][c]nc12)O[C];157.0814:C([C][N]C([C])([C])C(=[N])[O])(=[N])[O];183.0609:[c]1[c][c][c]c2[c][c]n([C][C]N=[C][O])c12;185.0809:[c]1[c][c][c]c2[c][c]n([C][C]N=[C][O])c12;197.0804:[c]1[c][c][c]c2[c][c]n([C][C]N=C([C])[O])c12;211.0943:[c]1[c]c([c]c2[c][c]n([C][C]N=[C][C])c12)O[C];213.1096:[c]1[c]c([c]c2[c][c]n([C][C]N=[C][C])c12)O[C];299.1875:[c]1[c]c([c]c2[c][c]n([C][C]N=[C][C]N([C][C])[C]([C])[C])c12)O[C];313.2049:[c]1[c]c([c]c2[c][c]n([C][C]N=[C][C]N([C][C][N])[C]([C])[C])c12)O[C];317.2021:[c]1[c]c([c]c2[c][c]n([C][C]N=C([C]N([C][C])[C]([C])[C])[O])c12)O[C];331.2162:[c]1[c]c([c]c2[c][c]n([C][C]N=C([C]N([C][C][N])[C]([C])[C])[O])c12)O[C];333.2139:[c]1[c]c([c][c]O[C])c([c])n1[C][C]N=C([C]N([C][C])C([C])([C])[C][O])[O];345.21:[c]1[c]c([c]c2[c][c]n([C][C]N=C([C]N([C][C])C([C])([C])[C][O])[O])c12)O[C] 358.200490692 CNP0315274 C19H26N4O3 55.0542:[C4H4+2H]+H+;79.0548:[C6H4+2H]+H+;83.0491:[C5H6O]+H+;83.0605:[C4H6N2]+H+;101.0596:[C4H7N2O+H]+H+;111.0438:[C5H8N2O-H]+;127.0387:[C9H6N-H]+;129.0546:[C9H6N]+H+;130.0585:[C9H6N+H]+H+;145.0492:[C9H8NO-H]+;147.065:[C9H8NO]+H+;148.067:[C9H8NO+H]+H+;157.0814:[C6H10N3O2]+H+;183.0609:[C11H9N2O-2H]+;185.0809:[C11H9N2O]+;197.0804:[C12H11N2O-2H]+;211.0943:[C13H13N2O-2H]+;213.1096:[C13H13N2O]+;299.1875:[C18H23N3O+H]+H+;313.2049:[C18H22N4O+2H]+H+;317.2021:[C18H25N3O2+H]+H+;331.2162:[C18H25N4O2+H]+H+;333.2139:[C18H25N3O3+H]+H+;345.21:[C19H26N3O3]+H+ UHFFFAOYSA FGYYLYHAIVJNIK 465.03823382773936 55.0542_79.0;79.0548_60.8;83.0491_172.6;83.0605_57.2;101.0596_635.7;111.0438_463.2;127.0387_66.3;129.0546_908.2;130.0585_54.5;145.0492_79.9;147.065_999.0;148.067_50.0;157.0814_41.8;183.0609_45.4;185.0809_37.2;197.0804_70.8;211.0943_44.5;213.1096_42.7;299.1875_46.3;313.2049_345.1;317.2021_57.2;331.2162_890.0;333.2139_41.8;345.21_65.4 24 60 1439 1439_CNP0315274 0.5172328489134096 0.7272378790164389 InChI=1S/C18H30O7/c1-2-3-4-5-6-7-8-9-10-11-12-14(16(21)22)18(25,17(23)24)13-15(19)20/h2,14,25H,1,3-13H2,(H,19,20)(H,21,22)(H,23,24) 348.0;696.0;1160.0;708.0;808.0;796.0;448.0;896.0;1160.0;696.0;796.0;708.0;348.0;348.0;1160.0;448.0;1191.0;1555.0;448.0;896.0 2 55.0542:[C](=[C])[C][C];81.0692:[C]([C])[C][C][C][C];85.0266:[C]([C])[C]C(=O)[O];85.1012:[C](=[C])[C][C][C][C];95.0854:[C]([C])[C][C][C][C][C];101.0596:[C]([C])[C][C]C(=O)[O];102.0638:[C]([C])[C][C]C(=O)[O];109.1021:[C]([C])[C][C][C][C][C][C];155.1789:[C](=[C])[C][C][C][C][C][C][C][C][C];163.0587:[C]([C])[C](C(=O)[O])[C](C(=O)[O])[O];187.061:[C]([C])[C][C](C(=O)[O])C([C])(C(=O)[O])[O];215.0532:[C]([C])[C][C](C(=O)[O])C([C][C]=O)(C(=O)[O])[O];217.0677:[C]([C])[C][C](C(=O)[O])C([C][C]=O)(C(=O)[O])[O];227.0881:[C]([C])[C][C][C][C][C](C(=O)[O])C([C])(C(=O)[O])[O];295.1951:[C](=[C])[C][C][C][C][C][C][C][C][C][C][C]([C]=O)C([C])(C(=O)[O])[O];299.1875:[C](=[C])[C][C][C][C][C][C][C][C][C][C][C](C(=O)[O])[C](C(=O)[O])[O];313.2049:[C](=[C])[C][C][C][C][C][C][C][C][C][C][C](C(=O)[O])C([C])(C(=O)[O])[O];314.2077:[C](=[C])[C][C][C][C][C][C][C][C][C][C][C](C(=O)[O])C([C])(C(=O)[O])[O];317.2021:[C]([C])[C][C][C][C][C][C][C][C][C](C(=O)[O])C([C][C][O])(C(=O)[O])[O];331.2162:[C]([C])[C][C][C][C][C][C][C][C][C][C](C(=O)[O])C([C][C][O])(C(=O)[O])[O] 358.1991533 CNP0182657 C18H30O7 55.0542:[C4H7]+;81.0692:[C6H11-2H]+;85.0266:[C4H6O2-H]+;85.1012:[C6H11+H]+H+;95.0854:[C7H13-2H]+;101.0596:[C5H8O2]+H+;102.0638:[C5H8O2+H]+H+;109.1021:[C8H15-2H]+;155.1789:[C11H21+H]+H+;163.0587:[C6H8O5+2H]+H+;187.061:[C8H11O5]+;215.0532:[C9H11O6]+;217.0677:[C9H11O6+H]+H+;227.0881:[C11H17O5-2H]+;295.1951:[C17H26O4]+H+;299.1875:[C16H27O5]+;313.2049:[C17H28O5]+H+;314.2077:[C17H28O5+H]+H+;317.2021:[C16H27O6+H]+H+;331.2162:[C17H28O6+2H]+H+ UHFFFAOYSA ALOMKPFWZVIIET 463.22086037009774 55.0542_79.0;81.0692_82.6;85.0266_44.5;85.1012_79.9;95.0854_154.4;101.0596_635.7;102.0638_89.0;109.1021_42.7;155.1789_52.7;163.0587_38.1;187.061_36.3;215.0532_37.2;217.0677_58.1;227.0881_39.1;295.1951_290.6;299.1875_46.3;313.2049_345.1;314.2077_90.8;317.2021_57.2;331.2162_890.0 20 60 1439 1439_CNP0182657 0.6409872930526668 0.7027540263064662 InChI=1S/C21H27FN2O2/c1-4-5-9-18-13-17(24-26-18)11-15-12-19(21(15,2)3)23-20(25)14-7-6-8-16(22)10-14/h6-8,10,13,15,19H,4-5,9,11-12H2,1-3H3,(H,23,25) 1001.0;1032.0;753.0;1567.0;853.0;1804.0;753.0;1937.0;1630.0;1530.0;1730.0;713.0;1629.0;2052.0;1280.0;1180.0;2246.0;1056.0;2120.0;1032.0;1804.0;1904.0;2780.0;1032.0;1032.0;1224.0;1784.0;2246.0;2774.0;2116.0;448.0 2 55.0542:[C]([C])([C])[C];79.0548:[c]1[c][c][c][c][c]1;81.0692:[C]1[C][C]C1([C])[C];83.0491:[C]([C])[C]c([c])o;85.1012:[C]1[C][C]C1([C])[C];93.0695:[C]([C])[C][C][c][c][c];95.0854:[C]1([C])[C][C]C1([C])[C];97.017:c([c])([c][c]F)[C][O];107.0862:[C]1([C][c])[C][C]C1([C])[C];109.1021:[C]1([C][c])[C][C]C1([C])[C];119.0852:[C]1([C][c][c])[C][C]C1([C])[C];123.0142:[c]1[c][c]c([c]c1[C][O])F;127.0387:c([c])([c]c([c])F)C(=[N])[O];135.1165:[C]([C])[C][C][c][c][c][C][C][C];145.0492:[c]1[c][c][c][c]c1C(=N[C][C])[O];147.065:[c]1[c][c][c][c]c1C(=N[C][C])[O];147.1162:[C]([C])[C][C][c][c]c([C][C][C])[n];148.067:[c]1[c][c]c([c]c1[C]=N[C][C])F;157.0814:[c]([c][c]F)C(=N[C][C]([C])[C])[O];213.1096:[c]1[c][c][c][c]c1C(=N[C]2[C][C]([C])C2([C])[C])[O];235.2046:[C]([C])[C][C][c][c][c][C][C]1[C][C](C1([C])[C])N=[C][O];236.2096:[C]([C])[C][C][c][c][c][C][C]1[C][C](C1([C])[C])N=[C][O];295.1951:[C]([C])[C][C][c][c][c][C][C]1[C][C](C1([C])[C])N=C(c([c][c][c])[c])[O];299.1875:[c]1[c][c][c][c]c1C(=N[C]2[C][C]([C]c3[c]c([C])on3)C2([C])[C])[O];313.2049:[c]1[c][c][c][c]c1C(=N[C]2[C][C]([C]c3[c]c([C][C])on3)C2([C])[C])[O];314.2077:[C]([C])[C][C]c1[c]c([C][C]2[C][C](C2([C])[C])N=C(c([c][c])[c])[O])no1;317.2021:[C]([C])[C][C]c1[c]c([C][C]2[C][C](C2([C])[C])N=[C]c([c])[c][c]F)no1;331.2162:[C]([C])[C][C][c][c]c([C][C]C([C])([C])[C]N=C(c1[c][c][c]c([c]1)F)[O])[n];332.2197:[C]([C])[C][C][c][c]c([C][C]1[C][C](C1([C])[C])N=C(c([c])[c]c([c])F)[O])[n];333.2139:[C]([C])[C][C]c([c][c][C][C]C([C])([C])[C]N=C(c1[c][c][c]c([c]1)F)[O])o;345.21:[C]([C])[C]c1[c]c([C][C]2[C][C](C2([C])[C])N=C(c3[c][c][c]c([c]3)F)[O])no1 358.205656324 CNP0004481 C21H27FN2O2 55.0542:[C4H7]+;79.0548:[C6H4+2H]+H+;81.0692:[C6H10-H]+;83.0491:[C5H7O]+;85.1012:[C6H10+2H]+H+;93.0695:[C7H10-H]+;95.0854:[C7H12-H]+;97.017:[C5H3FO-H]+;107.0862:[C8H12-H]+;109.1021:[C8H12]+H+;119.0852:[C9H13-2H]+;123.0142:[C7H5FO-H]+;127.0387:[C6H4FNO+H]+H+;135.1165:[C10H15]+;145.0492:[C9H8NO-H]+;147.065:[C9H8NO]+H+;147.1162:[C10H15N-2H]+;148.067:[C9H6FN]+H+;157.0814:[C8H9FNO+2H]+H+;213.1096:[C14H17NO-2H]+;235.2046:[C15H23NO+H]+H+;236.2096:[C15H23NO+2H]+H+;295.1951:[C20H27NO-2H]+;299.1875:[C18H20N2O2+2H]+H+;313.2049:[C19H22N2O2+2H]+H+;314.2077:[C19H26N2O2]+;317.2021:[C19H23FN2O+2H]+H+;331.2162:[C20H25FN2O+2H]+H+;332.2197:[C20H26FN2O+2H]+H+;333.2139:[C20H25FNO2+2H]+H+;345.21:[C20H24FN2O2+H]+H+ UHFFFAOYSA DSQCQRMPKLCFBB 447.625645042718 55.0542_79.0;79.0548_60.8;81.0692_82.6;83.0491_172.6;85.1012_79.9;93.0695_80.8;95.0854_154.4;97.017_41.8;107.0862_63.6;109.1021_42.7;119.0852_36.3;123.0142_82.6;127.0387_66.3;135.1165_45.4;145.0492_79.9;147.065_999.0;147.1162_41.8;148.067_50.0;157.0814_41.8;213.1096_42.7;235.2046_47.2;236.2096_37.2;295.1951_290.6;299.1875_46.3;313.2049_345.1;314.2077_90.8;317.2021_57.2;331.2162_890.0;332.2197_136.2;333.2139_41.8;345.21_65.4 31 60 1439 1439_CNP0004481 0.5075482537691088 0.6914570279298458 InChI=1S/C21H27FN2O2/c1-13(2)8-18-12-17(24-26-18)10-15-11-19(21(15,3)4)23-20(25)14-6-5-7-16(22)9-14/h5-7,9,12-13,15,19H,8,10-11H2,1-4H3,(H,23,25) 1001.0;1032.0;753.0;1567.0;853.0;1804.0;753.0;1937.0;1630.0;1530.0;1730.0;713.0;1629.0;2052.0;1280.0;1180.0;2246.0;1056.0;2120.0;1032.0;1804.0;1904.0;2780.0;1032.0;1324.0;1224.0;1784.0;2246.0;2774.0;2116.0;448.0 2 55.0542:[C]([C])([C])[C];79.0548:[c]1[c][c][c][c][c]1;81.0692:[C]1[C][C]C1([C])[C];83.0491:[C]([C])[C]c([c])o;85.1012:[C]1[C][C]C1([C])[C];93.0695:[C]([C])([C])[C][c][c][c];95.0854:[C]1([C])[C][C]C1([C])[C];97.017:c([c])([c][c]F)[C][O];107.0862:[C]1([C][c])[C][C]C1([C])[C];109.1021:[C]1([C][c])[C][C]C1([C])[C];119.0852:[C]1([C][c][c])[C][C]C1([C])[C];123.0142:[c]1[c][c]c([c]c1[C][O])F;127.0387:c([c])([c]c([c])F)C(=[N])[O];135.1165:[C]([C])([C])[C][c][c][c][C][C][C];145.0492:[c]1[c][c][c][c]c1C(=N[C][C])[O];147.065:[c]1[c][c][c][c]c1C(=N[C][C])[O];147.1162:[C]([C])([C])[C][c][c]c([C][C][C])[n];148.067:[c]1[c][c]c([c]c1[C]=N[C][C])F;157.0814:[c]([c][c]F)C(=N[C][C]([C])[C])[O];213.1096:[c]1[c][c][c][c]c1C(=N[C]2[C][C]([C])C2([C])[C])[O];235.2046:[C]([C])([C])[C][c][c][c][C][C]1[C][C](C1([C])[C])N=[C][O];236.2096:[C]([C])([C])[C][c][c][c][C][C]1[C][C](C1([C])[C])N=[C][O];295.1951:[c]([c][c])c([c])C(=N[C]1[C][C]([C][c][c][c][C][C]([C])[C])C1([C])[C])[O];299.1875:[c]1[c][c][c][c]c1C(=N[C]2[C][C]([C]c3[c]c([C])on3)C2([C])[C])[O];313.2049:[c]([c])c([c])C(=N[C]1[C][C]([C]c2[c]c([C][C]([C])[C])on2)C1([C])[C])[O];314.2077:[c]([c])c([c])C(=N[C]1[C][C]([C]c2[c]c([C][C]([C])[C])on2)C1([C])[C])[O];317.2021:[C]([C])([C])[C]c1[c]c([C][C]2[C][C](C2([C])[C])N=[C]c([c])[c][c]F)no1;331.2162:[c]1[c][c]c([c]c1C(=N[C]C([C])([C])[C][C]c([c][c][C][C]([C])[C])[n])[O])F;332.2197:[C]([C])([C])[C][c][c]c([C][C]1[C][C](C1([C])[C])N=C(c([c])[c]c([c])F)[O])[n];333.2139:[c]1[c][c]c([c]c1C(=N[C]C([C])([C])[C][C][c][c]c([C][C]([C])[C])o)[O])F;345.21:[c]1[c][c]c([c]c1C(=N[C]2[C][C]([C]c3[c]c([C][C][C])on3)C2([C])[C])[O])F 358.205656324 CNP0003939 C21H27FN2O2 55.0542:[C4H7]+;79.0548:[C6H4+2H]+H+;81.0692:[C6H10-H]+;83.0491:[C5H7O]+;85.1012:[C6H10+2H]+H+;93.0695:[C7H10-H]+;95.0854:[C7H12-H]+;97.017:[C5H3FO-H]+;107.0862:[C8H12-H]+;109.1021:[C8H12]+H+;119.0852:[C9H13-2H]+;123.0142:[C7H5FO-H]+;127.0387:[C6H4FNO+H]+H+;135.1165:[C10H15]+;145.0492:[C9H8NO-H]+;147.065:[C9H8NO]+H+;147.1162:[C10H15N-2H]+;148.067:[C9H6FN]+H+;157.0814:[C8H9FNO+2H]+H+;213.1096:[C14H17NO-2H]+;235.2046:[C15H23NO+H]+H+;236.2096:[C15H23NO+2H]+H+;295.1951:[C20H27NO-2H]+;299.1875:[C18H20N2O2+2H]+H+;313.2049:[C19H26N2O2-H]+;314.2077:[C19H26N2O2]+;317.2021:[C19H23FN2O+2H]+H+;331.2162:[C20H25FN2O+2H]+H+;332.2197:[C20H26FN2O+2H]+H+;333.2139:[C20H25FNO2+2H]+H+;345.21:[C20H24FN2O2+H]+H+ UHFFFAOYSA ASYBWVJRIWUYPU 440.4299179517486 55.0542_79.0;79.0548_60.8;81.0692_82.6;83.0491_172.6;85.1012_79.9;93.0695_80.8;95.0854_154.4;97.017_41.8;107.0862_63.6;109.1021_42.7;119.0852_36.3;123.0142_82.6;127.0387_66.3;135.1165_45.4;145.0492_79.9;147.065_999.0;147.1162_41.8;148.067_50.0;157.0814_41.8;213.1096_42.7;235.2046_47.2;236.2096_37.2;295.1951_290.6;299.1875_46.3;313.2049_345.1;314.2077_90.8;317.2021_57.2;331.2162_890.0;332.2197_136.2;333.2139_41.8;345.21_65.4 31 60 1439 1439_CNP0003939 0.5036227856566906 0.6886916276703062 InChI=1S/C21H27FN2O2/c1-20(2,3)18-12-16(24-26-18)10-14-11-17(21(14,4)5)23-19(25)13-7-6-8-15(22)9-13/h6-9,12,14,17H,10-11H2,1-5H3,(H,23,25) 1001.0;1032.0;753.0;1567.0;853.0;1804.0;753.0;1937.0;1630.0;1530.0;1730.0;713.0;1629.0;2052.0;1280.0;1180.0;2246.0;1056.0;2120.0;1032.0;1804.0;1904.0;2780.0;1280.0;1324.0;1224.0;1784.0;2246.0;2774.0;2116.0;448.0 2 55.0542:[C]([C])([C])[C];79.0548:[c]1[c][c][c][c][c]1;81.0692:[C]1[C][C]C1([C])[C];83.0491:c([c])([C]([C])[C])o;85.1012:[C]1[C][C]C1([C])[C];93.0695:[c][c][c]C([C])([C])[C];95.0854:[C]1([C])[C][C]C1([C])[C];97.017:c([c])([c][c]F)[C][O];107.0862:[C]1([C][c])[C][C]C1([C])[C];109.1021:[C]1([C][c])[C][C]C1([C])[C];119.0852:[C]1([C][c][c])[C][C]C1([C])[C];123.0142:[c]1[c][c]c([c]c1[C][O])F;127.0387:c([c])([c]c([c])F)C(=[N])[O];135.1165:[C]([C][c][c][c]C([C])([C])[C])[C];145.0492:[c]1[c][c][c][c]c1C(=N[C][C])[O];147.065:[c]1[c][c][c][c]c1C(=N[C][C])[O];147.1162:[C]([C]c([c][c]C([C])([C])[C])[n])[C];148.067:[c]1[c][c]c([c]c1[C]=N[C][C])F;157.0814:[c]([c][c]F)C(=N[C][C]([C])[C])[O];213.1096:[c]1[c][c][c][c]c1C(=N[C]2[C][C]([C])C2([C])[C])[O];235.2046:[C]1([C][c][c][c]C([C])([C])[C])[C][C](C1([C])[C])N=[C][O];236.2096:[C]1([C][c][c][c]C([C])([C])[C])[C][C](C1([C])[C])N=[C][O];295.1951:[c]([c][c])c([c])C(=N[C]1[C][C]([C][c][c][c]C([C])([C])[C])C1([C])[C])[O];299.1875:[c]1[c][c][c][c]c1C(=N[C][C][C][C]c2[c]c(C([C])([C])[C])on2)[O];313.2049:[c]([c])c([c])C(=N[C]1[C][C]([C]c2[c]c(C([C])([C])[C])on2)C1([C])[C])[O];314.2077:[c]([c])c([c])C(=N[C]1[C][C]([C]c2[c]c(C([C])([C])[C])on2)C1([C])[C])[O];317.2021:c([c])([c][c]F)[C]=N[C]1[C][C]([C]c2[c]c(C([C])([C])[C])on2)C1([C])[C];331.2162:[c]1[c][c]c([c]c1C(=N[C]C([C])([C])[C][C]c([c][c]C([C])([C])[C])[n])[O])F;332.2197:c([c])([c]c([c])F)C(=N[C]1[C][C]([C]c([c][c]C([C])([C])[C])[n])C1([C])[C])[O];333.2139:[c]1[c][c]c([c]c1C(=N[C]C([C])([C])[C][C][c][c]c(C([C])([C])[C])o)[O])F;345.21:[c]1[c][c]c([c]c1C(=N[C]2[C][C]([C]c3[c]c([C]([C])[C])on3)C2([C])[C])[O])F 358.205656324 CNP0143181 C21H27FN2O2 55.0542:[C4H7]+;79.0548:[C6H4+2H]+H+;81.0692:[C6H10-H]+;83.0491:[C5H7O]+;85.1012:[C6H10+2H]+H+;93.0695:[C7H10-H]+;95.0854:[C7H12-H]+;97.017:[C5H3FO-H]+;107.0862:[C8H12-H]+;109.1021:[C8H12]+H+;119.0852:[C9H13-2H]+;123.0142:[C7H5FO-H]+;127.0387:[C6H4FNO+H]+H+;135.1165:[C10H15]+;145.0492:[C9H8NO-H]+;147.065:[C9H8NO]+H+;147.1162:[C10H15N-2H]+;148.067:[C9H6FN]+H+;157.0814:[C8H9FNO+2H]+H+;213.1096:[C14H17NO-2H]+;235.2046:[C15H23NO+H]+H+;236.2096:[C15H23NO+2H]+H+;295.1951:[C20H27NO-2H]+;299.1875:[C18H21N2O2+H]+H+;313.2049:[C19H26N2O2-H]+;314.2077:[C19H26N2O2]+;317.2021:[C19H23FN2O+2H]+H+;331.2162:[C20H25FN2O+2H]+H+;332.2197:[C20H26FN2O+2H]+H+;333.2139:[C20H25FNO2+2H]+H+;345.21:[C20H24FN2O2+H]+H+ UHFFFAOYSA OXQNOQISICLFKW 438.6684708043255 55.0542_79.0;79.0548_60.8;81.0692_82.6;83.0491_172.6;85.1012_79.9;93.0695_80.8;95.0854_154.4;97.017_41.8;107.0862_63.6;109.1021_42.7;119.0852_36.3;123.0142_82.6;127.0387_66.3;135.1165_45.4;145.0492_79.9;147.065_999.0;147.1162_41.8;148.067_50.0;157.0814_41.8;213.1096_42.7;235.2046_47.2;236.2096_37.2;295.1951_290.6;299.1875_46.3;313.2049_345.1;314.2077_90.8;317.2021_57.2;331.2162_890.0;332.2197_136.2;333.2139_41.8;345.21_65.4 31 60 1439 1439_CNP0143181 0.5026293450898792 0.6702866619862161 InChI=1S/C18H30O7/c1-6-18(5,9-7-8-11(2)3)25-17-16(23-12(4)20)15(22)14(21)13(10-19)24-17/h6,8,13-17,19,21-22H,1,7,9-10H2,2-5H3 348.0;808.0;808.0;1056.0;448.0;1172.0;972.0;1256.0;1156.0;1256.0;808.0;1256.0;820.0;720.0;820.0;1044.0;720.0;1256.0;1056.0;820.0;1256.0;1256.0;1056.0;1244.0;360.0;1168.0;1268.0;460.0;1532.0 2 55.0542:C([C])([C])=[C];81.0692:[C](=[C])[C]([C])[C][C];83.0491:[C](=[C])C([C])([C])[O];85.0266:C([C])(=O)O[C][C];85.1012:[C]([C][C])=C([C])[C];93.0695:[C](=[C])[C]([C])[C][C][C];95.0854:[C](=[C])[C]([C])[C][C][C];97.017:[C](=[C])[C]([C])O[C][O];101.0596:[C](=[C])[C]([C])O[C][O];102.0638:[C](=[C])[C]([C])O[C][O];109.1021:[C]([C][C][C][C])=C([C])[C];111.0438:[C](=[C])C([C])([C])O[C][O];145.0492:[C]1([C][O])[C]([C]([C][C]O1)[O])[O];147.065:[C]1([C][O])[C]([C]([C][C]O1)[O])[O];148.067:[C]1([C][O])[C]([C]([C][C]O1)[O])[O];157.0814:[C](=[C])C([C])([C])O[C]O[C][C][O];163.0587:[C]1([C][O])[C]([C]([C]([C]O1)[O])[O])[O];183.0609:[C](=[C])C([C])([C])O[C]([C]OC([C])=O)[O];185.0809:[C](=[C])C([C])([C])O[C]([C]OC([C])=O)[O];187.061:C([C])(=O)O[C]1[C]([C]([C]([C])O[C]1)[O])[O];197.0804:[C](=[C])C([C])([C][C])O[C]([C]OC([C])=O)[O];211.0943:[C](=[C])C([C])([C][C])O[C][C]([C][O])OC([C])=O;213.1096:[C](=[C])C([C])([C][C])O[C][C]([C][O])OC([C])=O;227.0881:[C](=[C])C([C])([C])O[C]([C]OC([C])=O)O[C][C][O];299.1875:[C](=[C])C([C])([C][C][C]=C([C])[C])O[C]1[C][C]([C]([C]([C][O])O1)[O])[O];313.2049:[C](=[C])C([C])([C][C][C]=C([C])[C])O[C][C]([C]([C]([C])[O])[O])OC([C])=O;314.2077:[C](=[C])C([C])([C][C][C]=C([C])[C])O[C][C]([C]([C]([C])[O])[O])OC([C])=O;317.2021:[C](=[C])C([C])([C][C][C]=C([C])[C])O[C]1[C]([C]([C]([C]([C][O])O1)[O])[O])[O];331.2162:[C]([C][C]C([C])([C])O[C][C]([C]([C]([C][C][O])[O])[O])OC([C])=O)=C([C])[C] 358.1991533 CNP0359875 C18H30O7 55.0542:[C4H7]+;81.0692:[C6H10-H]+;83.0491:[C5H8O-H]+;85.0266:[C4H4O2]+H+;85.1012:[C6H11+H]+H+;93.0695:[C7H11-2H]+;95.0854:[C7H11]+;97.017:[C5H7O2-2H]+;101.0596:[C5H7O2+H]+H+;102.0638:[C5H7O2+2H]+H+;109.1021:[C8H14-H]+;111.0438:[C6H9O2-2H]+;145.0492:[C6H10O4-H]+;147.065:[C6H10O4]+H+;148.067:[C6H10O4+H]+H+;157.0814:[C8H13O3]+;163.0587:[C6H10O5]+H+;183.0609:[C9H13O4-2H]+;185.0809:[C9H13O4]+;187.061:[C8H12O5-H]+;197.0804:[C10H15O4-2H]+;211.0943:[C11H17O4-2H]+;213.1096:[C11H17O4]+;227.0881:[C11H17O5-2H]+;299.1875:[C16H27O5]+;313.2049:[C17H27O5+H]+H+;314.2077:[C17H27O5+2H]+H+;317.2021:[C16H27O6+H]+H+;331.2162:[C17H28O6+2H]+H+ UHFFFAOYSA ZJOOXZAWYJUGCE 426.94525851676303 55.0542_79.0;81.0692_82.6;83.0491_172.6;85.0266_44.5;85.1012_79.9;93.0695_80.8;95.0854_154.4;97.017_41.8;101.0596_635.7;102.0638_89.0;109.1021_42.7;111.0438_463.2;145.0492_79.9;147.065_999.0;148.067_50.0;157.0814_41.8;163.0587_38.1;183.0609_45.4;185.0809_37.2;187.061_36.3;197.0804_70.8;211.0943_44.5;213.1096_42.7;227.0881_39.1;299.1875_46.3;313.2049_345.1;314.2077_90.8;317.2021_57.2;331.2162_890.0 29 60 1439 1439_CNP0359875 0.5581014306834732 0.6535225837974479 InChI=1S/C19H26N4O3/c1-22-17(9-16(21-22)18-4-3-7-26-18)15-11-23-6-5-13(15)8-14(23)10-20-19(24)12-25-2/h3-4,7,9,13-15H,5-6,8,10-12H2,1-2H3,(H,20,24) 1613.0;2911.0;1774.0;1574.0;896.0;908.0;348.0;1686.0;1815.0;1903.0;1915.0;1355.0;1455.0;1570.0;2910.0;1934.0;1918.0;1001.0;348.0;1022.0;1630.0;348.0;2239.0 2 55.0542:[C][C][C][C];79.0548:[c]([c][c])[c]-[c][c];83.0605:[c]1[c][c]n([C])n1;85.0266:C([C][O])(=N[C])[O];102.0638:C([C]O[C])(=N[C])[O];111.0438:c1([c][c]n([C])n1)-[c]o;129.0546:[C]([C]N=C([C]O[C])[O])[N];130.0585:[c]([c][c])[c]-c1[c][c]n([C])n1;145.0492:[c]1[c][c]oc1-c2[c]c([C])nn2;147.065:[c]1[c][c]oc1-c2[c][c]n([C])n2;147.1162:[C]1[C][C]2[C][C]([C])N1[C][C]2[c][c];148.067:[c]1[c][c]oc1-c2[c][c]n([C])n2;157.0814:[c]([c][c])[c]-c1[c]c([C][C])n([C])n1;211.0943:[c]1[c][c]oc1-[c][c][c][C]2[C]N3[C][C][C]2[C][C]3;213.1096:[c]1[c][c]oc1-[c][c][c][C]2[C]N3[C][C][C]2[C][C]3;299.1875:[c]1[c][c]oc1-[c][c][c][C]2[C]N3[C][C][C]2[C][C]3[C]N=[C][C]O[C];313.2049:[c]([c])[c]-c1[c]c([C]2[C]N3[C][C][C]2[C][C]3[C]N=[C][C]O[C])n([C])n1;314.2077:[c]([c])[c]-c1[c]c([C]2[C]N3[C][C][C]2[C][C]3[C]N=[C][C]O[C])n([C])n1;317.2021:[C]1[C][C]2[C][C]([C]N=C([C]O[C])[O])N1[C][C]2c3[c]c(-[c][c])nn3[C];331.2162:[c]([c])[c]-c1[c]c([C]2[C]N3[C][C][C]2[C][C]3[C]N=C([C]O[C])[O])n([C])n1;332.2197:[c]([c][c])[c]-[c]nn([C])[c][C]1[C]N2[C][C][C]1[C][C]2[C]N=C([C]O[C])[O];333.2139:[c]1[c][c]oc1-[c][c]c([C]2[C]N([C])[C]([C][C]2)[C]N=C([C]O[C])[O])n[C];345.21:[c]1[c][c]oc1-[c][c]c([C]2[C]N3[C][C][C]2[C][C]3[C]N=C([C]O[C])[O])n[C] 358.200490692 CNP0010996 C19H26N4O3 55.0542:[C4H7]+;79.0548:[C6H4+2H]+H+;83.0605:[C4H4N2+2H]+H+;85.0266:[C3H5NO2-2H]+;102.0638:[C4H8NO2]+;111.0438:[C5H4N2O+2H]+H+;129.0546:[C5H9N2O2]+;130.0585:[C8H7N2-H]+;145.0492:[C8H5N2O]+;147.065:[C8H7N2O]+;147.1162:[C10H14N-H]+;148.067:[C8H7N2O]+H+;157.0814:[C10H10N2-H]+;211.0943:[C14H15NO-2H]+;213.1096:[C14H15NO]+;299.1875:[C18H21N2O2+H]+H+;313.2049:[C18H23N4O+H]+H+;314.2077:[C18H23N4O+2H]+H+;317.2021:[C17H24N4O2]+H+;331.2162:[C18H25N4O2+H]+H+;332.2197:[C18H25N4O2+2H]+H+;333.2139:[C18H24N3O3+2H]+H+;345.21:[C19H26N3O3]+H+ UHFFFAOYSA MNYPCSKMHNXYET 416.2672246216979 55.0542_79.0;79.0548_60.8;83.0605_57.2;85.0266_44.5;102.0638_89.0;111.0438_463.2;129.0546_908.2;130.0585_54.5;145.0492_79.9;147.065_999.0;147.1162_41.8;148.067_50.0;157.0814_41.8;211.0943_44.5;213.1096_42.7;299.1875_46.3;313.2049_345.1;314.2077_90.8;317.2021_57.2;331.2162_890.0;332.2197_136.2;333.2139_41.8;345.21_65.4 23 60 1439 1439_CNP0010996 0.4908734550639879 0.6421667757318039 InChI=1S/C19H26N4O3/c1-14(24)21-16-6-4-15(5-7-16)10-20-19(12-25-13-19)9-17-8-18(26-22-17)11-23(2)3/h4-8,20H,9-13H2,1-3H3,(H,21,24) 1729.0;1730.0;853.0;1729.0;1530.0;908.0;810.0;1225.0;1256.0;1916.0;653.0;2158.0;1784.0;2044.0;1660.0;765.0;2144.0;665.0;2544.0;405.0;1220.0;305.0 2 55.0542:c([c])([c])[C];79.0548:[c]1[c][c][c][c][c]1;81.0692:[c][c]c([c][c])[C];83.0491:[c][C][C]1[C]O[C]1;93.0695:[c]1[c]c([c][c][c]1)[C];101.0596:[c]([C]N([C])[C])o[n];111.0438:[c]1[c]c([C][N][C])on1;127.0387:[c]([C]C1([C]O[C]1)[N])no;129.0546:[c]1[c]c([c][c]c1N=[C][C])[C];130.0585:[c]1[c]c([c][c]c1N=[C][C])[C];147.065:[c]1[c]c([c][c]c1N=C([C])[O])[C];148.067:[c]1[c]c([c][c]c1N=C([C])[O])[C];185.0809:[c]1[c]c([c][c][c]1)[C][N]C2([C][c])[C]O[C]2;213.1096:[c]1[c]c([c][c]c1N=[C][C])[C][N]C2([C])[C]O[C]2;299.1875:[c]1[c]c([c][c]c1N=[C][C])[C][N][C][C]c2[c]c([C]N([C])[C])on2;313.2049:[c]1[c]c([c][c]c1N=[C][C])[C][N]C2([C][c][c][c][C]N([C])[C])[C]O[C]2;314.2077:[c]1[c]c([c][c]c1N=C([C])[O])[C][N][C]([C]c([c][c][C]N([C])[C])[n])[C];317.2021:[c]([c][c][C][N]C1([C]c2[c]c([C]N([C])[C])on2)[C]O[C]1)[c]N=[C][C];331.2162:[c]([c][c][C][N]C([C]c1[c]c([C]N([C])[C])on1)([C])[C])c([c])N=C([C])[O];332.2197:[c]([c][c][C][N]C([C]c1[c]c([C]N([C])[C])on1)([C])[C])c([c])N=C([C])[O];333.2139:[c]([c][c][C][N]C1([C][c][c]c([C]N([C])[C])o)[C]O[C]1)c([c])N=C([C])[O];345.21:[c]1[c]c([c][c]c1N=C([C])[O])[C][N]C2([C][c][c]c([C]N([C])[C])o)[C]O[C]2 358.200490692 CNP0095058 C19H26N4O3 55.0542:[C4H4+2H]+H+;79.0548:[C6H4+2H]+H+;81.0692:[C6H6+2H]+H+;83.0491:[C5H6O]+H+;93.0695:[C7H6+2H]+H+;101.0596:[C4H8N2O]+H+;111.0438:[C5H6N2O]+H+;127.0387:[C5H7N2O2]+;129.0546:[C9H8N-H]+;130.0585:[C9H8N]+;147.065:[C9H10NO-H]+;148.067:[C9H10NO]+;185.0809:[C12H13NO-2H]+;213.1096:[C13H15N2O-2H]+;299.1875:[C17H20N4O+2H]+H+;313.2049:[C19H24N3O+2H]+H+;314.2077:[C18H24N4O+H]+H+;317.2021:[C17H22N4O2+2H]+H+;331.2162:[C18H25N4O2+H]+H+;332.2197:[C18H25N4O2+2H]+H+;333.2139:[C18H25N3O3+H]+H+;345.21:[C19H26N3O3]+H+ UHFFFAOYSA ZFLMYBAWNULHOT 409.0340381580341 55.0542_79.0;79.0548_60.8;81.0692_82.6;83.0491_172.6;93.0695_80.8;101.0596_635.7;111.0438_463.2;127.0387_66.3;129.0546_908.2;130.0585_54.5;147.065_999.0;148.067_50.0;185.0809_37.2;213.1096_42.7;299.1875_46.3;313.2049_345.1;314.2077_90.8;317.2021_57.2;331.2162_890.0;332.2197_136.2;333.2139_41.8;345.21_65.4 22 60 1439 1439_CNP0095058 0.4861001228002187 0.6415526215281488 InChI=1S/C18H30O7/c1-9-7-11(21)13-16(3,4)15(25-10(2)20)17(5,8-19)18(13,23)12(9)14(22)24-6/h9,11-13,15,19,21,23H,7-8H2,1-6H3 796.0;1044.0;1244.0;1144.0;1056.0;796.0;1044.0;1244.0;1144.0;696.0;796.0;348.0;1191.0;1291.0;1056.0;460.0;1244.0;1639.0;796.0;696.0;1392.0;1592.0;1044.0 2 55.0542:[C]([C])([C])[C];83.0491:[C]([C])([C])[C][C]=O;85.0266:[C]([C])C(=O)O[C];97.017:C([C])(=O)O[C][C][C];101.0596:[C]([C])[C]C(=O)O[C];102.0638:[C]([C])[C]C(=O)O[C];111.0438:[C]([C])([C][C][O])[C][C]=O;127.0387:[C]([C][C][O])[C]C(=O)O[C];129.0546:C([C])(=O)O[C][C]([C])[C][O];130.0585:C([C])(=O)O[C][C]([C])[C][O];145.0492:[C]([C][O])[C]([C]C(=O)O[C])[O];147.065:[C]([C][O])[C]([C]C(=O)O[C])[O];157.0814:[C]([C])([C])[C]([C]([C])[C][O])O[C]=O;185.0809:[C]1([C])[C][C]([C][C]([C]1C(=O)O[C])[O])[O];197.0804:C1([C])([C])[C][C](C([C])([C][O])[C]1O[C]=O)[O];211.0943:C([C])(=O)O[C]1C([C])([C])[C]([C][O])[C]([C]1[C])[O];213.1096:C([C])(=O)O[C]1C([C])([C])[C][C](C1([C])[C][O])[O];227.0881:[C]1[C][C]([C]C([C]1C(=O)O[C])([C]([C])[C][O])[O])[O];299.1875:[C]1([C])[C][C]([C]2C([C])([C])[C](C([C])([C][O])C2([C]1)[O])OC([C])=O)[O];313.2049:[C]1([C])[C][C]([C]2C([C])([C])[C]([C]([C])C2([C]1C(=O)O[C])[O])O[C][C])[O];314.2077:[C]1([C])[C][C]([C]2C([C])([C])[C]([C]([C])C2([C]1C(=O)O[C])[O])O[C][C])[O];317.2021:[C]1([C])[C][C]([C]2C([C])([C])[C](C([C])([C][O])C2([C]1C(=O)O[C])[O])[O])[O];331.2162:[C]([C])[C](C(=O)O[C])C1([C]([C][O])C([C])([C])[C](C1([C])[C][O])O[C][C])[O] 358.1991533 CNP0355233 C18H30O7 55.0542:[C4H7]+;83.0491:[C5H6O]+H+;85.0266:[C4H5O2]+;97.017:[C5H6O2-H]+;101.0596:[C5H8O2]+H+;102.0638:[C5H8O2+H]+H+;111.0438:[C6H7O2]+;127.0387:[C6H9O3-2H]+;129.0546:[C6H10O3-H]+;130.0585:[C6H10O3]+;145.0492:[C6H8O4]+H+;147.065:[C6H8O4+2H]+H+;157.0814:[C8H13O3]+;185.0809:[C9H14O4-H]+;197.0804:[C10H15O4-2H]+;211.0943:[C11H16O4-H]+;213.1096:[C11H18O4-H]+;227.0881:[C11H17O5-2H]+;299.1875:[C16H27O5]+;313.2049:[C17H27O5+H]+H+;314.2077:[C17H27O5+2H]+H+;317.2021:[C16H27O6+H]+H+;331.2162:[C17H28O6+2H]+H+ UHFFFAOYSA LKOUBWVSURQBDA 408.6428469854816 55.0542_79.0;83.0491_172.6;85.0266_44.5;97.017_41.8;101.0596_635.7;102.0638_89.0;111.0438_463.2;127.0387_66.3;129.0546_908.2;130.0585_54.5;145.0492_79.9;147.065_999.0;157.0814_41.8;185.0809_37.2;197.0804_70.8;211.0943_44.5;213.1096_42.7;227.0881_39.1;299.1875_46.3;313.2049_345.1;314.2077_90.8;317.2021_57.2;331.2162_890.0 23 60 1439 1439_CNP0355233 0.7487336386346064 0.6069876340238742 InChI=1S/C16H30N4O3S/c1-17-5-3-14(4-6-17)18-11-16(12-18)13-19(24(2,21)22)9-15-10-23-8-7-20(15)16/h14-15H,3-13H2,1-2H3 958.0;1406.0;1363.0;1125.0;796.0;1013.0;1013.0;348.0;1187.0;1230.0;1330.0;1158.0;1375.0;1375.0;372.0;1015.0 2 55.0542:[C][C][C][C];83.0605:[C]([C][C][N])[N][C];111.0438:[C]1[C][N][C]([C][N])[C]O1;163.0587:[C]1([C][N][C]1)[C][N]S([C])(=O)=O;187.061:[C]([C])N1[C][C]([C]1)[C][N]S([C])(=O)=O;215.0532:[C]1[C]N2[C]([C]N([C][C]2[C])[S](=O)=O)[C]O1;217.0677:[C]1[C]N2[C]([C]N([C][C]2)S([C])(=O)=O)[C]O1;235.2046:[C]1[C][C]([C][C]N1[C])N2[C]C3([C]2)[C][N][C][C]([C])[N]3;236.2096:[C]1[C][C]([C][C]N1[C])N2[C]C3([C]2)[C][N][C][C]([C])[N]3;280.2198:[C]1[C][C]([C][C]N1[C])N2[C]C3([C]2)[C][N][C][C]4[C]O[C][C]N43;299.1875:[C]1[C][C]([C][C]N1[C])N2[C]C3([C]2)[C]N([C][C]([C])[N]3)S([C])=O;313.2049:[C]1[C][C]([C][C]N1[C])N2[C]C3([C]2)[C]N([C][C]([C])N3[C])S([C])=O;314.2077:[C]1[C][C]([C][C]N1[C])N2[C]C3([C]2)[C]N([C][C]([C])N3[C])S([C])=O;317.2021:[C]([C][C]N1[C]C2([C]1)[C]N([C][C]3[C]O[C][C]N32)S([C])=O)[N][C];331.2162:[C]([C][C]([C])N1[C]C2([C]1)[C]N([C][C]3[C]O[C][C]N32)S([C])=O)[N][C];345.21:[C]1[C][C]([C][C]N1[C])N2[C]C3([C]2)[C]N([C][C]4[C]O[C][C]N43)[S](=O)=O 358.20386182 CNP0074809 C16H30N4O3S 55.0542:[C4H7]+;83.0605:[C4H8N2-H]+;111.0438:[C5H9N2O-2H]+;163.0587:[C5H9N2O2S+H]+H+;187.061:[C7H12N2O2S-H]+;215.0532:[C8H13N2O3S-2H]+;217.0677:[C8H14N2O3S-H]+;235.2046:[C13H23N4]+;236.2096:[C13H23N4]+H+;280.2198:[C15H27N4O]+H+;299.1875:[C14H26N4OS]+H+;313.2049:[C15H28N4OS]+H+;314.2077:[C15H28N4OS+H]+H+;317.2021:[C14H26N4O2S+2H]+H+;331.2162:[C15H28N4O2S+2H]+H+;345.21:[C15H27N4O3S+H]+H+ UHFFFAOYSA UZUGYABLDUUFAG 386.6263600664197 55.0542_79.0;83.0605_57.2;111.0438_463.2;163.0587_38.1;187.061_36.3;215.0532_37.2;217.0677_58.1;235.2046_47.2;236.2096_37.2;280.2198_77.2;299.1875_46.3;313.2049_345.1;314.2077_90.8;317.2021_57.2;331.2162_890.0;345.21_65.4 16 60 1439 1439_CNP0074809 0.47671108464221007 0.5931940846134977 InChI=1S/C24H26N2O/c27-23-14-19(18-10-5-2-6-11-18)20-16-26(15-17-8-3-1-4-9-17)22-13-7-12-21(25-23)24(20)22/h1,3-4,7-9,12-13,16,18-19H,2,5-6,10-11,14-15H2,(H,25,27) 796.0;448.0;1492.0;1657.0;448.0;405.0;796.0;2284.0;796.0;1421.0;1101.0;1001.0;1101.0;2184.0;2022.0;2185.0;2284.0;753.0;653.0;796.0;1001.0;1101.0;2284.0;2342.0;753.0;1061.0;1814.0;696.0 2 55.0542:[C][C][C][C];79.0548:[c]1[c][c][c][c][c]1;81.0692:[C]([C])[C]([C][C])[C];83.0491:[C]([C])[C][C][C][O];85.1012:[C]1[C][C][C][C][C]1;93.0695:[c]1[c][c][c]c([c]1)[C];95.0854:[C]1[C][C][C][C]([C]1)[C];107.0862:[C]1[C][C][C][C]([C]1)[C][c];109.1021:[C]1[C][C][C][C]([C]1)[C][C];119.0852:[C]1[C][C][C][C]([C]1)[C][C][C];127.0387:[c]1[c][c]c2c([c][c]n2[C])[c]1;129.0546:[c]1[c][c]c2c([c][c]n2[C])[c]1;130.0585:[c]1[c][c]c2c([c][c]n2[C])[c]1;135.1165:[C]1[C][C][C][C]([C]1)[C]([C])[c][c];145.0492:[c]1[c][c][c]c([c][c])c1N=[C][O];147.1162:[C]1[C][C][C][C]([C]1)[C]([C])c([c])[c];157.0814:[c]1[c][c][c]c([c]1)[C]n([c][c])[c][c];183.0609:[c]1[c][c]c2c3c([c]n2)[C][C]C(=Nc13)[O];185.0809:[c]1[c][c]c2c3c([c]n2)[C][C]C(=Nc13)[O];197.0804:[c]1[c][c]c2c3c([c]n2[C])[C][C]C(=Nc13)[O];211.0943:[c]1[c][c]c2c3c([c]n2)[C]([C]C(=Nc13)[O])[C][C];213.1096:[c]1[c][c]c2c3c([c]n2)[C]([C]C(=Nc13)[O])[C][C];280.2198:[c]1[c][c][c]c([c]1)[C]n([c][c][C]([C])[C]2[C][C][C][C][C]2)[c][c][c];295.1951:[C]1[C][C][C][C]([C]1)[C]([C][C][O])c2[c]n([C][c][c])c3[c][c][c][c]c23;317.2021:[c]1[c][c][c]c([c]1)[C]n2[c]c([C]([C])[C]3[C][C][C][C][C]3)c4[c][c][c][c]c42;331.2162:[c]1[c][c][c]c([c]1)[C]n2[c]c([C]([C])[C]3[C][C][C][C][C]3)c4c([c][c][c]c42)[N];333.2139:[c]1[c][c][c]c([c]1)[C]n2[c]c([C]([C][C][O])[C]([C][C])[C][C])c3[c][c][c][c]c32;345.21:[c]1[c][c][c]c([c]1)[C]n2[c]c3[C]([C]C(=Nc4[c][c][c]c2c34)[O])[C]([C][C])[C][C] 358.204513452 CNP0307578 C24H26N2O 55.0542:[C4H8-H]+;79.0548:[C6H5+H]+H+;81.0692:[C6H10-H]+;83.0491:[C5H7O]+;85.1012:[C6H11+H]+H+;93.0695:[C7H7+H]+H+;95.0854:[C7H12-H]+;107.0862:[C8H12-H]+;109.1021:[C8H14-H]+;119.0852:[C9H12-H]+;127.0387:[C9H6N-H]+;129.0546:[C9H6N]+H+;130.0585:[C9H6N+H]+H+;135.1165:[C10H14]+H+;145.0492:[C9H5NO+H]+H+;147.1162:[C11H15]+;157.0814:[C11H9N+H]+H+;183.0609:[C11H8N2O-H]+;185.0809:[C11H8N2O]+H+;197.0804:[C12H10N2O-H]+;211.0943:[C13H11N2O]+;213.1096:[C13H11N2O+H]+H+;280.2198:[C20H24N+H]+H+;295.1951:[C20H22NO+2H]+H+;317.2021:[C23H25N+H]+H+;331.2162:[C23H25N2+H]+H+;333.2139:[C23H24NO+2H]+H+;345.21:[C23H24N2O]+H+ UHFFFAOYSA NZQKICUQHAHPAW 377.8404318168164 55.0542_79.0;79.0548_60.8;81.0692_82.6;83.0491_172.6;85.1012_79.9;93.0695_80.8;95.0854_154.4;107.0862_63.6;109.1021_42.7;119.0852_36.3;127.0387_66.3;129.0546_908.2;130.0585_54.5;135.1165_45.4;145.0492_79.9;147.1162_41.8;157.0814_41.8;183.0609_45.4;185.0809_37.2;197.0804_70.8;211.0943_44.5;213.1096_42.7;280.2198_77.2;295.1951_290.6;317.2021_57.2;331.2162_890.0;333.2139_41.8;345.21_65.4 28 60 1439 1439_CNP0307578 0.4706688207234653 0.5727709254307142 InChI=1S/C19H26N4O3/c1-13(2)17(25)22-11-19(12-22)10-21(8-15-6-16(24)9-23(15)19)18(26)14-4-3-5-20-7-14/h3-5,7,13,15-16,24H,6,8-12H2,1-2H3 1048.0;1158.0;1396.0;1439.0;1115.0;1539.0;1549.0;1596.0;2167.0;1325.0;1639.0;1406.0;796.0;1226.0;696.0 2 55.0542:[C]([C])([C])[C];111.0438:[C]1([C][C]([C][N]1)[O])[C][N];130.0585:[c]1[c][c]n[c]c1[C]N([C])[C];145.0492:[c]1[c][c]n[c]c1C([N][C][C])=O;147.065:[c]1[c][c]n[c]c1C(N([C])[C])=O;148.067:[c]1[c][c]n[c]c1C(N([C])[C])=O;227.0881:[c]1[c][c]n[c]c1C(N2[C][C][N]C3([C]2)[C][N][C]3)=O;299.1875:[c]1[c][c]n[c]c1C(N2[C][C]([C])[N]C3([C]2)[C]N([C]3)[C][C]([C])[C])=O;313.2049:[c]1[c][c]n[c]c1C(N2[C][C]([C])N([C])C3([C]2)[C]N([C]3)[C][C]([C])[C])=O;314.2077:[c]1[c][c]n[c]c1C(N2[C][C]([C])N([C])C3([C]2)[C]N([C]3)[C][C]([C])[C])=O;317.2021:[c]1[c][c]n[c]c1C([N][C][C]([C])N([C])[C]2[C]N([C]2)C([C]([C])[C])=O)=O;331.2162:[c]1[c][c]n[c]c1C([N][C]C2([C]N([C]2)[C][C]([C])[C])N3[C][C]([C][C]3)[O])=O;332.2197:[C]([C])([C])[C]N1[C]C2([C]N([C][C]3[C][C]([C]N32)[O])C(c([c])[c]n[c])=O)[C]1;333.2139:[c]([c])c([c])C(N1[C][C]2[C][C]([C]N2C3([C]1)[C]N([C]3)C([C]([C])[C])=O)[O])=O;345.21:[c]([c][c])c([c])C(N1[C][C]2[C][C]([C]N2C3([C]1)[C]N([C]3)C([C]([C])[C])=O)[O])=O 358.200490692 CNP0336063 C19H26N4O3 55.0542:[C4H7]+;111.0438:[C5H9N2O-2H]+;130.0585:[C8H8N2-2H]+;145.0492:[C8H6N2O-H]+;147.065:[C8H8N2O-H]+;148.067:[C8H8N2O]+;227.0881:[C12H13N4O-2H]+;299.1875:[C17H22N4O]+H+;313.2049:[C18H24N4O]+H+;314.2077:[C18H24N4O+H]+H+;317.2021:[C17H22N4O2+2H]+H+;331.2162:[C18H24N4O2+2H]+H+;332.2197:[C18H25N4O2+2H]+H+;333.2139:[C18H25N3O3+H]+H+;345.21:[C19H26N3O3]+H+ UHFFFAOYSA JEBZHYGREQRAAA 364.8317126052714 55.0542_79.0;111.0438_463.2;130.0585_54.5;145.0492_79.9;147.065_999.0;148.067_50.0;227.0881_39.1;299.1875_46.3;313.2049_345.1;314.2077_90.8;317.2021_57.2;331.2162_890.0;332.2197_136.2;333.2139_41.8;345.21_65.4 15 60 1439 1439_CNP0336063 0.46522596378509534 0.5705888813372865 InChI=1S/C18H30O7/c19-15(20)11-7-3-1-5-9-13-17(23)25-18(24)14-10-6-2-4-8-12-16(21)22/h1-14H2,(H,19,20)(H,21,22) 696.0;896.0;708.0;708.0;708.0;808.0;808.0;696.0;348.0;348.0;708.0;348.0;348.0;448.0;796.0;696.0;796.0;696.0 2 55.0542:[C]([C])[C][C];81.0692:[C]([C][C][C])[C][C];83.0491:[C]([C])[C][C][C]=O;85.0266:[C]([C])[C]C(=O)[O];85.1012:[C]([C][C][C][C])[C];101.0596:[C]([C])[C][C]C(=O)[O];102.0638:[C]([C])[C][C]C(=O)[O];127.0387:[C]([C])[C][C]C(=O)O[C]=O;129.0546:[C]([C])[C][C]C(=O)O[C]=O;130.0585:[C]([C])[C][C]C(=O)O[C]=O;157.0814:[C]([C])[C][C]C(=O)OC([C][C])=O;197.0804:[C]([C][C][C][C]C(=O)O[C]=O)[C][C][C]=O;211.0943:[C]([C][C][C][C]C(=O)OC([C])=O)[C][C][C]=O;213.1096:[C]([C][C][C][C]C(=O)OC([C])=O)[C][C][C]=O;295.1951:[C]([C][C][C][C]C(=O)OC([C][C][C][C][C][C][C][C]=O)=O)[C][C];299.1875:[C]([C][C][C][C]C(=O)OC([C][C][C][C][C][C][C]C(=O)[O])=O)[C];313.2049:[C]([C][C][C][C]C(=O)OC([C][C][C][C][C][C][C]C(=O)[O])=O)[C][C];314.2077:[C]([C][C][C][C]C(=O)OC([C][C][C][C][C][C][C]C(=O)[O])=O)[C][C] 358.1991533 CNP0307257 C18H30O7 55.0542:[C4H7]+;81.0692:[C6H11-2H]+;83.0491:[C5H7O]+;85.0266:[C4H6O2-H]+;85.1012:[C6H12]+H+;101.0596:[C5H9O2]+;102.0638:[C5H9O2]+H+;127.0387:[C6H8O3-H]+;129.0546:[C6H8O3]+H+;130.0585:[C6H8O3+H]+H+;157.0814:[C8H12O3]+H+;197.0804:[C10H13O4]+;211.0943:[C11H15O4]+;213.1096:[C11H15O4+H]+H+;295.1951:[C17H26O4]+H+;299.1875:[C16H27O5]+;313.2049:[C17H28O5]+H+;314.2077:[C17H28O5+H]+H+ UHFFFAOYSA XBZWSZLNCWTVRA 363.4418395369294 55.0542_79.0;81.0692_82.6;83.0491_172.6;85.0266_44.5;85.1012_79.9;101.0596_635.7;102.0638_89.0;127.0387_66.3;129.0546_908.2;130.0585_54.5;157.0814_41.8;197.0804_70.8;211.0943_44.5;213.1096_42.7;295.1951_290.6;299.1875_46.3;313.2049_345.1;314.2077_90.8 18 60 1439 1439_CNP0307257 1.0 0.5057782600453273 InChI=1S/C18H30O7/c1-16-4-3-5-18(6-9(16)10(20)7-17(16,18)2)25-15-14(23)13(22)12(21)11(8-19)24-15/h9-15,19-23H,3-8H2,1-2H3 1392.0;1492.0;1492.0;1492.0;1068.0;1492.0;696.0;1168.0;1492.0;1268.0;1492.0;1616.0;1056.0;820.0;720.0;1256.0;820.0;360.0 2 55.0542:[C]([C])([C])[C];81.0692:[C]([C])([C])[C]([C])[C];83.0491:[C]([C][C]([C])[C])[O];85.0266:[C]([C])[C]([C][O])[O];95.0854:[C]([C])[C]([C])[C]([C])[C];109.1021:[C]([C][C])[C]([C])[C]([C])[C];135.1165:[C]1[C][C][C]2[C][C]C1([C])[C]2[C];145.0492:[C]1([C])[C]([C]([C]([C]O1)[O])[O])[O];147.065:[C]1([C])[C]([C]([C]([C]O1)[O])[O])[O];147.1162:[C]1[C][C][C]2[C][C]C1([C])C2([C])[C];148.067:[C]1([C])[C]([C]([C]([C]O1)[O])[O])[O];163.0587:[C]1([C][O])[C]([C]([C]([C]O1)[O])[O])[O];217.0677:[C][C][C]O[C]1[C]([C]([C]([C]([C][O])O1)[O])[O])[O];299.1875:[C]1[C][C]C2([C][C]3[C]([C]C2([C])C13[C])[O])O[C]([C][O])O[C][C][O];313.2049:[C]1[C][C]C2([C][C]3[C]([C]C2([C])C13[C])[O])O[C][C]([C]([C]([C])[O])[O])[O];314.2077:[C]1[C][C]C2([C][C]3[C]([C]C2([C])C13[C])[O])O[C][C]([C]([C]([C])[O])[O])[O];317.2021:[C]([C])C([C])(C([C])([C])[C]([C])[C])O[C]1[C]([C]([C]([C]([C][O])O1)[O])[O])[O];331.2162:[C]12[C]C([C])(C([C])([C][C]1[O])C2([C])[C])O[C][C]([C]([C]([C][C][O])[O])[O])[O] 358.1991532999999 CNP0199677 C18H30O7 55.0542:[C4H6]+H+;81.0692:[C6H10-H]+;83.0491:[C5H8O-H]+;85.0266:[C4H5O2]+;95.0854:[C7H12-H]+;109.1021:[C8H14-H]+;135.1165:[C10H15]+;145.0492:[C6H10O4-H]+;147.065:[C6H10O4]+H+;147.1162:[C11H17-2H]+;148.067:[C6H10O4+H]+H+;163.0587:[C6H11O5]+;217.0677:[C9H14O6-H]+;299.1875:[C16H26O5]+H+;313.2049:[C17H27O5+H]+H+;314.2077:[C17H27O5+2H]+H+;317.2021:[C16H27O6+H]+H+;331.2162:[C17H28O6+2H]+H+ UHFFFAOYSA PBJBQXPGXUFNNL 322.16011780292814 55.0542_79.0;81.0692_82.6;83.0491_172.6;85.0266_44.5;95.0854_154.4;109.1021_42.7;135.1165_45.4;145.0492_79.9;147.065_999.0;147.1162_41.8;148.067_50.0;163.0587_38.1;217.0677_58.1;299.1875_46.3;313.2049_345.1;314.2077_90.8;317.2021_57.2;331.2162_890.0 18 60 1439 1439_CNP0199677 0.5047443380236467 0.3522505035168243 InChI=1S/C21H27NO4/c1-22(2)11-10-15-13-18(25-4)21(26-5)20(23)19(15)17(22)12-14-6-8-16(24-3)9-7-14/h6-9,13,17H,10-12H2,1-5H3/p+1 1772.0;1572.0;1772.0;1224.0;1729.0;1324.0;1977.0;1584.0;1324.0;1213.0;1684.0;1584.0;1324.0;1324.0;1324.0;1224.0;1324.0;1013.0 2 55.0542:c([c])([c])[C];79.0548:[c][c]c([c][c])[C];81.0692:[c][c]c([c][c])[C];83.0491:[c]([c])c([c])O[C];85.0266:[c]([c]O[C])O[C];93.0695:[c][c]c([c][c])[C][C];97.017:[c]([c])c([c][O])O[C];101.0596:c([c])([c]O[C])O[C];105.07:[c]1[c]c([c][c][c]1)[C][C];111.0438:c([c])(c([c])O[C])O[C];127.0387:c([c])(c([c][O])O[C])O[C];129.0546:c([c])(c([c][O])O[C])O[C];130.0585:c([c])(c([c][O])O[C])O[C];147.1162:[c]1[c]c([c][c][c]1)[C][C][N+]([C])[C];213.1096:[c]1[c]c([c][c]c1O[C])[C][C]2[c][c][C][C][N+]2[C];299.1875:[c][c]c([c][c])[C][C]1c2c([C][C][N+]1([C])[C])[c]c(c([c]2)O[C])O[C];317.2021:[c][c]c([c][c])[C][C]1c2c([C][C][N+]1([C])[C])[c]c(c(c2[O])O[C])O[C];331.2162:[c]1[c]c([c][c]c1O[C])[C][C]2[c]c([C][C][N+]2([C])[C])[c]c([c]O[C])O[C] 358.20128479609 CNP0082400 C21H28NO4+ 55.0542:[C4H4+2H]+H+;79.0548:[C6H6]+H+;81.0692:[C6H6+2H]+H+;83.0491:[C5H6O]+H+;85.0266:[C4H6O2-H]+;93.0695:[C7H7+H]+H+;97.017:[C5H4O2]+H+;101.0596:[C5H7O2+H]+H+;105.07:[C8H6+2H]+H+;111.0438:[C6H6O2]+H+;127.0387:[C6H8O3-H]+;129.0546:[C6H8O3]+H+;130.0585:[C6H8O3+H]+H+;147.1162:[C10H12N]+H+;213.1096:[C14H17NO-2H]+;299.1875:[C19H23NO2+H]+H+;317.2021:[C19H25NO3+H]+H+;331.2162:[C20H27NO3+H]+H+ UHFFFAOYSA DMMIFHMAGNNPAL 224.3692002478533 55.0542_79.0;79.0548_60.8;81.0692_82.6;83.0491_172.6;85.0266_44.5;93.0695_80.8;97.017_41.8;101.0596_635.7;105.07_71.7;111.0438_463.2;127.0387_66.3;129.0546_908.2;130.0585_54.5;147.1162_41.8;213.1096_42.7;299.1875_46.3;317.2021_57.2;331.2162_890.0 18 60 1439 1439_CNP0082400 0.3829865406395566 0.2939690969655487 InChI=1S/C21H27NO4/c1-22(2)9-8-15-12-18(23)20(25-4)13-16(15)17(22)10-14-6-7-19(24-3)21(11-14)26-5/h6-7,11-13,17H,8-10H2,1-5H3/p+1 1324.0;1772.0;1224.0;1572.0;1324.0;1684.0;1224.0;1324.0;1772.0;1324.0;1684.0 2 55.0542:c([c])([C])[c];83.0491:[c]([C])[c][c]O[C];85.0266:c([c])([c]O[C])[O];97.017:c([c])(c([c])O[C])[O];101.0596:c([c])([c]O[C])O[C];111.0438:c([c])(c([c])O[C])O[C];147.1162:[C]1[C]c([c])c([c])[C]([C])[N+]1([C])[C];213.1096:[C]1[C]c2[c]c([c][c]c2[C]([C][c][c])[N+]1([C])[C])[O];299.1875:[c]1[c]c([C][C]2c([c][c]O[C])c([C][C][N+]2([C])[C])[c])[c]c([c]1)O[C];317.2021:[c]1[c]c([C][C]2c([c][c]O[C])[c][C][C][N+]2([C])[C])[c]c(c1O[C])O[C];331.2162:[c]1[c]c([C][C]2c([c][c]O[C])c([C][C][N+]2([C])[C])[c])[c]c(c1O[C])O[C] 358.20128479609 CNP0395560 C21H28NO4+ 55.0542:[C4H4+2H]+H+;83.0491:[C5H6O]+H+;85.0266:[C4H5O2]+;97.017:[C5H6O2-H]+;101.0596:[C5H7O2+H]+H+;111.0438:[C6H8O2-H]+;147.1162:[C10H15N-2H]+;213.1096:[C14H16NO-H]+;299.1875:[C19H23NO2+H]+H+;317.2021:[C19H26NO3]+H+;331.2162:[C20H27NO3+H]+H+ UHFFFAOYSA VDGYRASFPNRLPJ 187.24632193632485 55.0542_79.0;83.0491_172.6;85.0266_44.5;97.017_41.8;101.0596_635.7;111.0438_463.2;147.1162_41.8;213.1096_42.7;299.1875_46.3;317.2021_57.2;331.2162_890.0 11 60 1439 1439_CNP0395560 0.36210456926908946 0.1991044196659504 InChI=1S/C21H27NO4/c1-15-19-12-21(25-3)20(24-2)11-16(19)9-10-22(15)13-17(23)14-26-18-7-5-4-6-8-18/h4-8,11-12,15,17,23H,9-10,13-14H2,1-3H3/p+1 2077.0;460.0;1834.0;1672.0;1324.0;1834.0;1934.0;1584.0;1324.0;1113.0;1113.0;1834.0;1684.0;2034.0;1324.0;1113.0;1324.0;1070.0;1156.0;970.0 2 55.0542:[C][C][c][c];79.0548:[c]1[c][c][c][c][c]1;81.0692:[C][C][c][c][C][C];83.0491:[c]([c])c([c])O[C];85.0266:[c]([c]O[C])O[C];93.0695:[C][C][c]c([c])[C][C];95.0854:[C][C][c]c([c])[C][C];97.017:c([c])(c([c])O[C])[O];101.0596:c([c])([c]O[C])O[C];102.0638:[C]([C][N+][C])([C][O])[O];105.07:[C]([C][N+][C])([C][O])[O];107.0862:[C][C]c([c])c([c])[C][C];109.1021:[C][C]c([c])c([c])[C][C];111.0438:c([c])(c([c])O[C])O[C];119.0852:[C]([C])[N+][C][C]([C][O])[O];147.065:[c]1[c][c][c]c([c]1)O[C][C][C][N+];147.1162:[C]([C])[N+]([C][C]([C][O])[O])[C][C];148.067:[c]1[c][c][c]c([c]1)O[C][C][C][N+];299.1875:[c]1[c][c][c]c([c]1)O[C][C][C][N+]2[C][C]c([c])c([c][c]O[C])[C]2[C];317.2021:[c]1[c][c][c]c([c]1)O[C][C]([C][N+]2[C][C]c([c])c([c][c]O[C])[C]2[C])[O] 358.20128479609 CNP0050374 C21H28NO4+ 55.0542:[C4H4+2H]+H+;79.0548:[C6H5+H]+H+;81.0692:[C6H8]+H+;83.0491:[C5H5O+H]+H+;85.0266:[C4H6O2-H]+;93.0695:[C7H9]+;95.0854:[C7H9+H]+H+;97.017:[C5H5O2]+;101.0596:[C5H7O2+H]+H+;102.0638:[C4H9NO2-H]+;105.07:[C4H9NO2+H]+H+;107.0862:[C8H10]+H+;109.1021:[C8H10+2H]+H+;111.0438:[C6H8O2-H]+;119.0852:[C5H11NO2+H]+H+;147.065:[C9H10NO-H]+;147.1162:[C7H15NO2+H]+H+;148.067:[C9H10NO]+;299.1875:[C19H23NO2+H]+H+;317.2021:[C19H25NO3+H]+H+ UHFFFAOYSA OZNLOODEISPZDJ 126.82139261762214 55.0542_79.0;79.0548_60.8;81.0692_82.6;83.0491_172.6;85.0266_44.5;93.0695_80.8;95.0854_154.4;97.017_41.8;101.0596_635.7;102.0638_89.0;105.07_71.7;107.0862_63.6;109.1021_42.7;111.0438_463.2;119.0852_36.3;147.065_999.0;147.1162_41.8;148.067_50.0;299.1875_46.3;317.2021_57.2 20 60 1439 1439_CNP0050374 0.3293482134900638 0.185007202916074 InChI=1S/C21H27NO4/c1-14-18(23-2)7-6-16(21(14)26-5)12-22-9-8-15-10-19(24-3)20(25-4)11-17(15)13-22/h6-7,10-11H,8-9,12-13H2,1-5H3/p+1 1729.0;1784.0;1834.0;1934.0;1224.0;1784.0;1584.0;1324.0;1834.0;2034.0;1584.0;1324.0;1324.0;1324.0;1070.0;970.0;1158.0 2 55.0542:[c][c][c][C];79.0548:[C][C][c]c([c])[C];81.0692:[C][C][c]c([c])[C];83.0491:[c]([C])c([c])O[C];85.0266:[c]([c]O[C])O[C];93.0695:[C][C]c([c])c([c])[C];95.0854:[C][C]c([c])c([c])[C];97.017:c([c])(c([c])O[C])[O];101.0596:c([c])([c]O[C])O[C];111.0438:c([c])(c([c])O[C])O[C];147.065:[c]1[c]c([C][N+])c(c([C])[c]1)O[C];148.067:[c]1[c]c([C][N+])c(c([C])[c]1)O[C];163.0587:[c]1[c]c([C][N+])c([c]c1O[C])O[C];185.0809:[C]1[C]c2[c][c]c([c]c2[C][N+]1[C][c])O[C];211.0943:[c][c][c][C][N+]1[C][C]c2[c][c]c([c]c2[C]1)O[C];213.1096:[c][c][c][C][N+]1[C][C]c2[c][c]c([c]c2[C]1)O[C];317.2021:[c][c]c([C][N+]1[C][C]c2[c]c(c([c]c2[C]1)O[C])O[C])c([c][C])O[C] 358.20128479609 CNP0037038 C21H28NO4+ 55.0542:[C4H4+2H]+H+;79.0548:[C6H7]+;81.0692:[C6H7+H]+H+;83.0491:[C5H7O]+;85.0266:[C4H6O2-H]+;93.0695:[C7H8]+H+;95.0854:[C7H8+2H]+H+;97.017:[C5H5O2]+;101.0596:[C5H7O2+H]+H+;111.0438:[C6H8O2-H]+;147.065:[C9H10NO-H]+;148.067:[C9H10NO]+;163.0587:[C9H11NO2-2H]+;185.0809:[C12H13NO-2H]+;211.0943:[C14H15NO-2H]+;213.1096:[C14H15NO]+;317.2021:[C19H25NO3+H]+H+ UHFFFAOYSA ILJTXKNIYLUOKP 117.8420406612399 55.0542_79.0;79.0548_60.8;81.0692_82.6;83.0491_172.6;85.0266_44.5;93.0695_80.8;95.0854_154.4;97.017_41.8;101.0596_635.7;111.0438_463.2;147.065_999.0;148.067_50.0;163.0587_38.1;185.0809_37.2;211.0943_44.5;213.1096_42.7;317.2021_57.2 17 60 1439 1439_CNP0037038 0.3238290128654208 0.0925413304598023 InChI=1S/C21H27NO4/c1-22-9-8-15-12-20(25-4)21(26-5)13-16(15)17(22)10-14-6-7-18(23-2)19(11-14)24-3/h6-7,11-13,17H,8-10H2,1-5H3/p+1 1324.0;1772.0;1324.0;1572.0;1684.0;1324.0;2448.0;1584.0;1324.0 2 55.0542:c([c])([C])[c];83.0491:[c]([C])[c][c]O[C];85.0266:[c]([c]O[C])O[C];97.017:c([c])(c([c])O[C])[O];101.0596:c([c])([c]O[C])O[C];111.0438:c([c])(c([c])O[C])O[C];147.1162:[C]1[C][c]c([c])[C]([C][c][c])[N+]1[C];213.1096:[C]1[C]c2[c][c]c([c]c2[C]([C][c][c])[N+]1[C])O[C];317.2021:[c][c]c([C][C]1c2[c]c(c([c]c2[C][C][N+]1[C])O[C])O[C])[c][c]O[C] 358.20128479609 CNP0123663 C21H28NO4+ 55.0542:[C4H4+2H]+H+;83.0491:[C5H6O]+H+;85.0266:[C4H6O2-H]+;97.017:[C5H5O2]+;101.0596:[C5H7O2+H]+H+;111.0438:[C6H8O2-H]+;147.1162:[C10H13N]+;213.1096:[C14H16NO-H]+;317.2021:[C19H25NO3+H]+H+ UHFFFAOYSA KGPAYJZAMGEDIQ 58.94505216554347 55.0542_79.0;83.0491_172.6;85.0266_44.5;97.017_41.8;101.0596_635.7;111.0438_463.2;147.1162_41.8;213.1096_42.7;317.2021_57.2 9 60 1439 1439_CNP0123663 0.2908890162666238 0.0872827823943097 InChI=1S/C21H27NO4/c1-22-8-6-14-10-20(25-4)21(26-5)13-17(14)18-11-15(23-2)12-19(24-3)16(18)7-9-22/h10-13H,6-9H2,1-5H3/p+1 1324.0;2077.0;1324.0;1784.0;1684.0;1324.0;1584.0;1324.0 2 55.0542:[C][C][c][c];83.0491:[c]([c])c([c])O[C];85.0266:[c]([c]O[C])O[C];97.017:c([c])(c([c])O[C])[O];101.0596:c([c])([c]O[C])O[C];111.0438:c([c])(c([c])O[C])O[C];213.1096:[C]1[C][c][c]-c2[c][c][c]c(c2[C][C][N+]1[C])O[C];317.2021:[C]1[C]c2[c]c(c([c]c2-c([c])c([C][C][N+]1[C])c([c])O[C])O[C])O[C] 358.20128479609 CNP0043593 C21H28NO4+ 55.0542:[C4H4+2H]+H+;83.0491:[C5H4O+2H]+H+;85.0266:[C4H6O2-H]+;97.017:[C5H5O2]+;101.0596:[C5H7O2+H]+H+;111.0438:[C6H8O2-H]+;213.1096:[C14H16NO-H]+;317.2021:[C19H25NO3+H]+H+ UHFFFAOYSA GMRPVRSCPJYUDP 55.5955715767581 55.0542_79.0;83.0491_172.6;85.0266_44.5;97.017_41.8;101.0596_635.7;111.0438_463.2;213.1096_42.7;317.2021_57.2 8 60 1439 1439_CNP0043593 0.28941906673329176 1.0 InChI=1S/C17H24N2O6/c1-17(2,3)25-16(23)19-13(14(20)21)9-10-18-15(22)24-11-12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3,(H,18,22)(H,19,23)(H,20,21) 360.0;360.0;360.0;1772.0;708.0;1073.0;808.0;908.0;720.0;920.0;1784.0;1837.0;820.0;1584.0;820.0;360.0;1584.0;360.0;360.0;460.0;1572.0 2 57.0694:[C]([C])([C])[C];91.0533:[c]1[c][c][c]c([c]1)[C];107.0487:[c]1[c][c][c]c([c]1)[C][O];115.0356:[C]([C])(C(=O)[O])N=[C][O];119.0485:[c]1[c][c][c]c([c]1)[C]O[C];148.0801:[c]1[c][c][c]c([c]1)[C]O[C]=N[C];163.1112:[c]1[c][c][c]c([c]1)[C]O[C]=N[C][C];189.0574:[C]([C][C](C(=O)[O])N=[C][O])N=C([O])[O];207.0677:[C]([C][C](C(=O)[O])N=C([O])[O])N=C([O])[O];217.0885:[C]([C][C](C(=O)[O])N=[C][O])N=C([O])O[C][c];225.0757:[c]([c])c([c])[C]OC(=N[C][C][C](C(=O)[O])[N])[O];243.0903:[C]([C][C]([C]=O)N=C([O])OC([C])([C])[C])N=C([O])[O];253.0734:[c]([c])c([c])[C]OC(=N[C][C][C](C(=O)[O])N=[C][O])[O];261.0796:[c]1[c][c][c]c([c]1)[C]OC(=N[C][C][C]([C]=O)N=[C][O])[O];261.1011:[C]([C][C](C(=O)[O])N=C([O])OC([C])([C])[C])N=C([O])[O];269.1042:[C]([C][C]([C]=O)N=C([O])OC([C])([C])[C])N=C([O])O[C][c];279.0897:[c]1[c][c][c]c([c]1)[C]OC(=N[C][C][C](C(=O)[O])N=[C][O])[O];280.092:[c]1[c][c][c]c([c]1)[C]OC(=N[C][C][C](C(=O)[O])N=[C][O])[O];297.0994:[c]1[c][c][c]c([c]1)[C]OC(=N[C][C][C](C(=O)[O])N=C([O])[O])[O];298.1046:[c]([c])[c][C]OC(=N[C][C][C](C(=O)[O])N=C([O])O[C]([C])[C])[O];309.1169:[c]([c])c([c])[C]OC(=N[C][C][C](C(=O)[O])N=C([O])O[C]([C])[C])[O] 352.16343648799995 CNP0219361 C17H24N2O6 57.0694:[C4H9]+;91.0533:[C7H7]+;107.0487:[C7H7O]+;115.0356:[C4H5NO3]+;119.0485:[C8H5O+H]+H+;148.0801:[C9H8NO+H]+H+;163.1112:[C10H10NO+2H]+H+;189.0574:[C6H8N2O5]+H+;207.0677:[C6H8N2O6+2H]+H+;217.0885:[C8H10N2O5+2H]+H+;225.0757:[C10H12N2O4]+H+;243.0903:[C10H16N2O5-H]+;253.0734:[C11H13N2O5]+;261.0796:[C13H14N2O4-H]+;261.1011:[C10H17N2O6]+;269.1042:[C12H17N2O5]+;279.0897:[C13H15N2O5]+;280.092:[C13H15N2O5]+H+;297.0994:[C13H15N2O6+H]+H+;298.1046:[C13H18N2O6]+;309.1169:[C14H19N2O6-2H]+ UHFFFAOYSA IILDIIAZNITTLB 629.9588422029941 57.0694_53.8;91.0533_50.5;107.0487_164.7;115.0356_51.6;119.0485_68.1;148.0801_45.0;163.1112_90.0;189.0574_241.5;207.0677_131.7;217.0885_109.8;225.0757_84.5;243.0903_263.5;253.0734_109.8;261.0796_186.6;261.1011_74.7;269.1042_67.0;279.0897_537.9;280.092_131.7;297.0994_999.0;298.1046_103.2;309.1169_64.8 21 40 672 672_CNP0219361 1.0 0.9758256688618598 InChI=1S/C17H24N2O6/c1-17(2,3)25-15(22)18-10-9-13(14(20)21)19-16(23)24-11-12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3,(H,18,22)(H,19,23)(H,20,21) 360.0;360.0;360.0;1772.0;708.0;973.0;720.0;920.0;1784.0;1837.0;820.0;1584.0;820.0;360.0;1584.0;360.0;360.0;460.0;1572.0 2 57.0694:[C]([C])([C])[C];91.0533:[c]1[c][c][c]c([c]1)[C];107.0487:[c]1[c][c][c]c([c]1)[C][O];115.0356:[C]([C])(C(=O)[O])N=[C][O];119.0485:[c]1[c][c][c]c([c]1)[C]O[C];189.0574:[C]([C][C](C(=O)[O])N=C([O])[O])N=[C][O];207.0677:[C]([C][C](C(=O)[O])N=C([O])[O])N=C([O])[O];217.0885:[C]([C][C](C(=O)[O])N=C([O])O[C][c])N=[C][O];225.0757:[c]([c])c([c])[C]OC(=N[C]([C][C][N])C(=O)[O])[O];243.0903:[C]([C][C]([C]=O)N=C([O])[O])N=C([O])OC([C])([C])[C];253.0734:[c]([c])c([c])[C]OC(=N[C]([C][C]N=[C][O])C(=O)[O])[O];261.0796:[c]1[c][c][c]c([c]1)[C]OC(=N[C]([C][C]N=[C][O])[C]=O)[O];261.1011:[C]([C][C](C(=O)[O])N=C([O])[O])N=C([O])OC([C])([C])[C];269.1042:[C]([C][C]([C]=O)N=C([O])O[C][c])N=C([O])OC([C])([C])[C];279.0897:[c]1[c][c][c]c([c]1)[C]OC(=N[C]([C][C]N=[C][O])C(=O)[O])[O];280.092:[c]1[c][c][c]c([c]1)[C]OC(=N[C]([C][C]N=[C][O])C(=O)[O])[O];297.0994:[c]1[c][c][c]c([c]1)[C]OC(=N[C]([C][C]N=C([O])[O])C(=O)[O])[O];298.1046:[c]([c])[c][C]OC(=N[C]([C][C]N=C([O])O[C]([C])[C])C(=O)[O])[O];309.1169:[c]([c])c([c])[C]OC(=N[C]([C][C]N=C([O])O[C]([C])[C])C(=O)[O])[O] 352.16343648799995 CNP0038318 C17H24N2O6 57.0694:[C4H9]+;91.0533:[C7H7]+;107.0487:[C7H7O]+;115.0356:[C4H5NO3]+;119.0485:[C8H6O]+H+;189.0574:[C6H8N2O5]+H+;207.0677:[C6H8N2O6+2H]+H+;217.0885:[C8H10N2O5+2H]+H+;225.0757:[C10H12N2O4]+H+;243.0903:[C10H16N2O5-H]+;253.0734:[C11H13N2O5]+;261.0796:[C13H14N2O4-H]+;261.1011:[C10H17N2O6]+;269.1042:[C12H17N2O5]+;279.0897:[C13H15N2O5]+;280.092:[C13H15N2O5]+H+;297.0994:[C13H15N2O6+H]+H+;298.1046:[C13H18N2O6]+;309.1169:[C14H19N2O6-2H]+ UHFFFAOYSA ONDKXCQPYFHZPA 614.7300085481795 57.0694_53.8;91.0533_50.5;107.0487_164.7;115.0356_51.6;119.0485_68.1;189.0574_241.5;207.0677_131.7;217.0885_109.8;225.0757_84.5;243.0903_263.5;253.0734_109.8;261.0796_186.6;261.1011_74.7;269.1042_67.0;279.0897_537.9;280.092_131.7;297.0994_999.0;298.1046_103.2;309.1169_64.8 19 40 672 672_CNP0038318 0.9866256659723206 0.9758256688618598 InChI=1S/C17H24N2O6/c1-17(2,3)25-15(22)18-10-13(9-14(20)21)19-16(23)24-11-12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3,(H,18,22)(H,19,23)(H,20,21) 360.0;360.0;360.0;1772.0;708.0;973.0;720.0;920.0;1784.0;1837.0;820.0;1584.0;820.0;360.0;1584.0;360.0;360.0;460.0;1572.0 2 57.0694:[C]([C])([C])[C];91.0533:[c]1[c][c][c]c([c]1)[C];107.0487:[c]1[c][c][c]c([c]1)[C][O];115.0356:[C]([C]C(=O)[O])N=[C][O];119.0485:[c]1[c][c][c]c([c]1)[C]O[C];189.0574:[C]([C]C(=O)[O])([C]N=[C][O])N=C([O])[O];207.0677:[C]([C]C(=O)[O])([C]N=C([O])[O])N=C([O])[O];217.0885:[c][C]OC(=N[C]([C]C(=O)[O])[C]N=[C][O])[O];225.0757:[c]([c])c([c])[C]OC(=N[C]([C]C(=O)[O])[C][N])[O];243.0903:[C]([C][C]=O)([C]N=C([O])OC([C])([C])[C])N=C([O])[O];253.0734:[c]([c])c([c])[C]OC(=N[C]([C]C(=O)[O])[C]N=[C][O])[O];261.0796:[c]1[c][c][c]c([c]1)[C]OC(=N[C]([C][C]=O)[C]N=[C][O])[O];261.1011:[C]([C]C(=O)[O])([C]N=C([O])OC([C])([C])[C])N=C([O])[O];269.1042:[c][C]OC(=N[C]([C][C]=O)[C]N=C([O])OC([C])([C])[C])[O];279.0897:[c]1[c][c][c]c([c]1)[C]OC(=N[C]([C]C(=O)[O])[C]N=[C][O])[O];280.092:[c]1[c][c][c]c([c]1)[C]OC(=N[C]([C]C(=O)[O])[C]N=[C][O])[O];297.0994:[c]1[c][c][c]c([c]1)[C]OC(=N[C]([C]C(=O)[O])[C]N=C([O])[O])[O];298.1046:[c]([c])[c][C]OC(=N[C]([C]C(=O)[O])[C]N=C([O])O[C]([C])[C])[O];309.1169:[c]([c])c([c])[C]OC(=N[C]([C]C(=O)[O])[C]N=C([O])O[C]([C])[C])[O] 352.16343648799995 CNP0382538 C17H24N2O6 57.0694:[C4H9]+;91.0533:[C7H7]+;107.0487:[C7H7O]+;115.0356:[C4H5NO3]+;119.0485:[C8H6O]+H+;189.0574:[C6H8N2O5]+H+;207.0677:[C6H8N2O6+2H]+H+;217.0885:[C8H10N2O5+2H]+H+;225.0757:[C10H12N2O4]+H+;243.0903:[C10H16N2O5-H]+;253.0734:[C11H13N2O5]+;261.0796:[C13H14N2O4-H]+;261.1011:[C10H17N2O6]+;269.1042:[C12H17N2O5]+;279.0897:[C13H15N2O5]+;280.092:[C13H15N2O5]+H+;297.0994:[C13H15N2O6+H]+H+;298.1046:[C13H18N2O6]+;309.1169:[C14H19N2O6-2H]+ UHFFFAOYSA KUMMZCONPFBQTC 614.7300085481795 57.0694_53.8;91.0533_50.5;107.0487_164.7;115.0356_51.6;119.0485_68.1;189.0574_241.5;207.0677_131.7;217.0885_109.8;225.0757_84.5;243.0903_263.5;253.0734_109.8;261.0796_186.6;261.1011_74.7;269.1042_67.0;279.0897_537.9;280.092_131.7;297.0994_999.0;298.1046_103.2;309.1169_64.8 19 40 672 672_CNP0382538 0.9855920944312148 0.9627490912665786 InChI=1S/C20H22N3O3/c1-12(2)8-9-14-6-5-7-16-15(11-21-18(14)16)10-17-19(26-4)22-13(3)20(24)23(17)25/h5-8,11,21H,9-10H2,1-4H3/q-1 448.0;1672.0;712.0;696.0;1934.0;896.0;1834.0;1308.0;1325.0;1158.0;1672.0;1784.0;1266.0;808.0;1772.0;670.0;770.0;1774.0;1521.0;348.0;348.0 2 57.0694:C([C])([C])=[C];91.0533:[c]([c])[c][C][C]=[C][C];115.0356:[c]1[c][c]c2[c][c]nc2[c]1;148.0801:c1([C][c][c]O[C])[c]n[c]c1[c];151.006:c1([C])c(n[c]c(n1[O-])=O)O[C];189.0574:[c]([c])c1c([C]c([c]O[C])n[O-])[c]n[c]1;199.0415:[c]1[c][c]c2c([C][c]n(c=O)[O-])[c]nc2[c]1;207.0677:c1([C])c(n(c([C][c][c][n])c(n1)O[C])[O-])=O;217.0885:[c]1[c][c]c2c([C]c([c]O[C])n[O-])[c]nc2[c]1;225.0757:[c]1[c][c]c2c([C][c]n(c=O)[O-])[c]nc2c1[C][C];237.0428:[c][c][c]c1c([C]c2[c]nc([C])c(n2[O-])=O)[c]n[c]1;243.0903:[c]1[c][c]c2c([C]c(c([n])O[C])n[O-])[c]nc2c1[C];253.0734:[c]1[c][c]c2c([C]c3[c]nc([C])c(n3[O-])=O)[c]nc2[c]1;261.1011:c1([C])c(n(c([C]c2[c]nc([c][C])[c]2)c(n1)O[C])[O-])=O;269.1042:[c]1[c][c]c2c([C]c3c(nc([C])c(n3)=O)O[C])[c]nc2[c]1;279.0897:[c]1[c][c]c2c([C]c3c(nc([C])c(n3)=O)O[C])[c]nc2c1[C];280.092:[c]1[c][c]c(c([C]c2c(nc([C])c(n2[O-])=O)O[C])[c])[c]c1[C];291.1076:[c]1[c][c]c2c([C]c([c][n])n(c=O)[O-])[c]nc2c1[C][C]=C([C])[C];297.0994:[c]1[c][c]c2c([C]c3c(nc([C])c(n3[O-])=O)O[C])[c]nc2c1[C];298.1046:[c]1[c][c]c2c([C]c3c(nc([C])c(n3[O-])=O)O[C])[c]nc2c1[C];309.1169:[c]1[c][c]c2c([C]c3c(nc([C])c(n3[O-])=O)O[C])[c]nc2c1[C][C] 352.16666514391 CNP0376039 C20H22N3O3- 57.0694:[C4H7+H]+H+;91.0533:[C7H8-H]+;115.0356:[C8H5N]+;148.0801:[C9H8NO+H]+H+;151.006:[C6H5N2O3-2H]+;189.0574:[C10H9N2O2]+;199.0415:[C11H7N2O2]+;207.0677:[C9H10N3O3-H]+;217.0885:[C12H10N2O2+2H]+H+;225.0757:[C13H10N2O2-H]+;237.0428:[C13H9N3O2-2H]+;243.0903:[C13H12N3O2]+H+;253.0734:[C14H9N3O2+H]+H+;261.1011:[C13H12N3O3+2H]+H+;269.1042:[C15H13N3O2+H]+H+;279.0897:[C16H15N3O2-2H]+;280.092:[C16H14N2O3-2H]+;291.1076:[C17H15N3O2-2H]+;297.0994:[C16H15N3O3]+;298.1046:[C16H15N3O3]+H+;309.1169:[C17H16N3O3-H]+ UHFFFAOYSA LXEIIXSALUFJIN 606.4923028662786 57.0694_53.8;91.0533_50.5;115.0356_51.6;148.0801_45.0;151.006_70.3;189.0574_241.5;199.0415_56.0;207.0677_131.7;217.0885_109.8;225.0757_84.5;237.0428_45.0;243.0903_263.5;253.0734_109.8;261.1011_74.7;269.1042_67.0;279.0897_537.9;280.092_131.7;291.1076_208.6;297.0994_999.0;298.1046_103.2;309.1169_64.8 21 40 672 672_CNP0376039 0.9794668161409005 0.9494226903270442 InChI=1S/C20H21N3O3/c1-22-8-10-23(11-9-22)13-16-18(24)6-5-14-12-15(20(25)26-19(14)16)17-4-2-3-7-21-17/h2-7,12,24H,8-11,13H2,1H3/p+1 2022.0;1113.0;1551.0;1277.0;1244.0;1784.0;1404.0;1584.0;1730.0;1530.0;1213.0;1377.0;1674.0;1013.0;665.0;1631.0;1058.0;305.0;1213.0;710.0;1936.0;753.0;1013.0;1629.0;1529.0;1115.0;653.0 2 91.0533:[c]([c][c][c]-[c][c])[c];107.0487:[c]1[c][c][c]c([C])c1[O];115.0356:[c]1[c][c]c(-c([c])[c])[n+][c]1;119.0485:[c]1[c]c([c])[c]c([C])c1[O];132.9971:[c]1[c][c]c([c]c1[O])oc=O;147.081:[C]1[C]N([C])[C][C]N1[C][c][c][c];148.0801:[c]1[c][c][c]c([C]N([C])[C])c1[O];163.1112:[c]([c])[c][c][C]N1[C][C]N([C])[C][C]1;189.0574:[c]1[c]c2[c]c(-[c])c(=O)oc2c([C])c1[O];199.0415:[c]1[c]c2[c]c(-[c][c])c(=O)oc2c([C])c1[O];207.0677:[c]1[c][c]c(-[c][c]c2[c][c]c(c([C])[c]2)[O])[n+][c]1;217.0885:[c]1[c]c([c])c(c([C]N2[C][C][N][C][C]2)c1[O])o;223.0308:[c]([c][c][c]-c1[c]c2[c][c]c([c]c2oc1=O)[O])[c];225.0757:[c]1[c][c]c(-[c][c]c2[c][c]c(c([C])c2o)[O])[n+][c]1;235.0526:[c]1[c][c]c(-c2[c]c3[c][c][c]c([C])c3oc2=O)[n+][c]1;237.0428:[c]([c][c][c]-c1[c]c2[c][c]c(c([C])c2oc1=O)[O])[c];243.0903:[c]1[c]c2[c][c]c(=O)oc2c([C]N([C][C])[C][C])c1[O];253.0734:[c]1[c][c]c(-c2[c]c3[c][c]c(c([C])c3oc2=O)[O])[n+][c]1;261.0796:[c]1[c][c]c(-c2[c]c3[c][c][c]c([C][N][C])c3oc2=O)[n+][c]1;269.1042:[c]1[c][c]c(-c2[c]c3[c][c]c(c([C][N])c3oc2=O)[O])[n+][c]1;279.0897:[c]([c][c][c]-c1[c]c2[c][c]c(c([C][N][C][C])c2oc1=O)[O])[c];280.092:[c]1[c][c]c(-c2[c]c3[c][c]c(c([C][N][C])c3oc2=O)[O])[n+][c]1;291.1076:[c]1[c][c]c(-c2[c]c3[c][c][c]c([C]N([C])[C][C])c3oc2=O)[n+][c]1;297.0994:[c]1[c]c2[c]c(-[c][n+][c])c(=O)oc2c([C]N3[C][C][N][C][C]3)c1[O];298.1046:[c]1[c]c2[c]c(-[c][n+][c])c(=O)oc2c([C]N3[C][C][N][C][C]3)c1[O];307.0852:[c]1[c][c]c(-c2[c]c3[c][c]c(c([C][N][C][C][N])c3oc2=O)[O])[n+][c]1;309.1169:[c]1[c][c]c(-c2[c]c3[c][c]c(c([C]N([C])[C][C])c3oc2=O)[O])[n+][c]1 352.16556798409 CNP0107398 C20H22N3O3+ 91.0533:[C7H5+H]+H+;107.0487:[C7H5O+H]+H+;115.0356:[C8H6N-H]+;119.0485:[C8H6O]+H+;132.9971:[C7H3O3-2H]+;147.081:[C9H13N2-2H]+;148.0801:[C9H9NO]+H+;163.1112:[C10H14N2]+H+;189.0574:[C11H6O3+2H]+H+;199.0415:[C12H7O3]+;207.0677:[C14H11NO-2H]+;217.0885:[C12H14N2O2-H]+;223.0308:[C14H8O3-H]+;225.0757:[C14H11NO2]+;235.0526:[C15H9NO2]+;237.0428:[C15H10O3-H]+;243.0903:[C14H14NO3-H]+;253.0734:[C15H11NO3]+;261.0796:[C16H11N2O2-2H]+;269.1042:[C15H11N2O3+H]+H+;279.0897:[C17H14NO3-H]+;280.092:[C16H13N2O3-H]+;291.1076:[C18H14N2O2]+H+;297.0994:[C16H16N3O3-H]+;298.1046:[C16H16N3O3]+;307.0852:[C17H15N3O3-2H]+;309.1169:[C18H17N2O3]+ UHFFFAOYSA ISNLLRBVIGXLKS 598.0972187596766 91.0533_50.5;107.0487_164.7;115.0356_51.6;119.0485_68.1;132.9971_54.9;147.081_230.5;148.0801_45.0;163.1112_90.0;189.0574_241.5;199.0415_56.0;207.0677_131.7;217.0885_109.8;223.0308_53.8;225.0757_84.5;235.0526_43.9;237.0428_45.0;243.0903_263.5;253.0734_109.8;261.0796_186.6;269.1042_67.0;279.0897_537.9;280.092_131.7;291.1076_208.6;297.0994_999.0;298.1046_103.2;307.0852_164.7;309.1169_64.8 27 40 672 672_CNP0107398 0.9768511096894675 0.8792536114084691 InChI=1S/C17H24N2O6/c1-10(2)16(24-4)14(22)18-17(25-5,15(19-16)23-3)13(21)11-6-8-12(20)9-7-11/h6-10,13,20-21H,1-5H3,(H,18,22) 1213.0;348.0;908.0;1144.0;1244.0;1466.0;1478.0;1478.0;696.0;908.0;1521.0;796.0;1113.0;1213.0;1509.0;808.0;908.0;708.0;908.0;1672.0 2 57.0694:[C]([C])([C])[C];107.0487:[c]1[c]c([c][c][c]1)[C][O];115.0356:[C]([C][O])(N=[C][O])O[C];119.0485:[C]([C][O])(N=[C][O])O[C];147.081:C([C][O])(C(=[N])O[C])([N])O[C];189.0574:[c]1[c]c([c][c][c]1)[C]([C]([C]O[C])O[C])[O];207.0677:[c]1[c]c([c][c]c1[O])[C](C([C]=[N])([N])O[C])[O];217.0885:[C]1(C(=NC([C][O])(C(=N1)O[C])O[C])[O])O[C];225.0757:[C]([C])([C])C1(C(=NC([C][O])([C]=N1)O[C])[O])O[C];235.0526:[c]1[c]c([c][c]c1[O])[C](C([C][O])(N=[C][O])O[C])[O];243.0903:[C]([C])C1(C(=NC([C][O])(C(=N1)O[C])O[C])[O])O[C];253.0734:[c]1[c]c([c][c]c1[O])[C](C(C(=[N])[O])(N=[C][O])O[C])[O];261.1011:[c]1[c]c([c][c]c1[O])[C]([C](N=C([C][C]([C])[C])[O])O[C])[O];269.1042:[c]1[c]c([c][c]c1[O])[C]([C](N=C([C]([N])O[C])[O])O[C])[O];279.0897:[c]1[c]c([c][c]c1[O])[C](C2([C]=N[C](C(=N2)[O])O[C])O[C])[O];280.092:[c]1[c]c([c][c]c1[O])[C](C2([C]=N[C](C(=N2)[O])O[C])O[C])[O];291.1076:[c]1[c]c([c][c][c]1)[C](C2(C(=N[C](C(=N2)[O])O[C])O[C])O[C])[O];297.0994:[c]1[c]c([c][c]c1[O])[C](C2(C(=N[C](C(=N2)[O])O[C])[O])O[C])[O];298.1046:[c]([c][c][C](C1(C(=N[C](C(=N1)[O])O[C])O[C])O[C])[O])c([c])[O];309.1169:[c]1[c]c([c][c]c1[O])[C](C2(C(=N[C](C(=N2)[O])O[C])O[C])O[C])[O] 352.16343648799995 CNP0072832 C17H24N2O6 57.0694:[C4H6+2H]+H+;107.0487:[C7H4O+2H]+H+;115.0356:[C4H6NO3-H]+;119.0485:[C4H6NO3+2H]+H+;147.081:[C5H8N2O3+2H]+H+;189.0574:[C11H11O3-2H]+;207.0677:[C10H8N2O3+2H]+H+;217.0885:[C8H12N2O5]+H+;225.0757:[C10H15N2O4-2H]+;235.0526:[C11H11NO5-2H]+;243.0903:[C10H16N2O5-H]+;253.0734:[C11H11N2O5+H]+H+;261.1011:[C14H17NO4-2H]+;269.1042:[C12H14N2O5+2H]+H+;279.0897:[C13H13N2O5+H]+H+;280.092:[C13H13N2O5+2H]+H+;291.1076:[C14H15N2O5]+;297.0994:[C13H14N2O6+2H]+H+;298.1046:[C13H16N2O6+H]+H+;309.1169:[C14H17N2O6]+ UHFFFAOYSA DQRHVFZNTZMXLH 553.8935870456805 57.0694_53.8;107.0487_164.7;115.0356_51.6;119.0485_68.1;147.081_230.5;189.0574_241.5;207.0677_131.7;217.0885_109.8;225.0757_84.5;235.0526_43.9;243.0903_263.5;253.0734_109.8;261.1011_74.7;269.1042_67.0;279.0897_537.9;280.092_131.7;291.1076_208.6;297.0994_999.0;298.1046_103.2;309.1169_64.8 20 40 672 672_CNP0072832 0.9473396019617247 0.8427519194066556 InChI=1S/C20H21N3O3/c1-26-16-9-7-15(8-10-16)23-19(24)18-17(11-12-21-18)22(20(23)25)13-14-5-3-2-4-6-14/h2-10,17-18,21H,11-13H2,1H3/p+1 305.0;1213.0;305.0;653.0;1553.0;2077.0;1713.0;1449.0;1463.0;1158.0;1101.0;958.0;1977.0;708.0;1784.0;305.0;1113.0;1784.0;2077.0;1113.0;1684.0;1584.0 2 91.0533:[c]1[c][c][c]c([c]1)[C];107.0487:[c]1[c][c][c][c]c1O[C];115.0356:[c]1[c][c][c]c([c]1)[C][N][C];147.081:[c]([c])c([c])[C][N][C]1[C][C][N+][C]1;148.0801:[c]([c])[c]c([c][c])[C]N([C])[C]=O;163.1112:[c]1[c][c][c]c([c]1)[C][N][C][C][N+][C];189.0574:[c]1[c]c([c][c]c1O[C])[N]C([C]([C])[N+])=O;199.0415:[c]1[c][c][c]c([c]1)[C]N2[C][C]C([N]C2=O)=O;207.0677:[c]1[c]c([c][c]c1O[C])N([C]=O)C([N][C])=O;217.0885:[c]1[c][c][c]c([c]1)[C]N2[C][C](C([N]C2=O)=O)[N+];225.0757:[c]1[c][c][c]c([c]1)[C]N2[C][C]C(N([c][c])C2=O)=O;243.0903:[c]1[c]c([c][c][c]1)N2C([C]3[C]([C][C][N+]3)N([C])C2=O)=O;253.0734:[c]1[c]c([c][c][c]1)N2C([C]3[C]([C][C][N+]3)N([C][c])C2=O)=O;261.1011:[c]1[c]c([c][c]c1O[C])N2C([C]3[C]([C][C][N+]3)[N]C2=O)=O;269.1042:[c]1[c][c][c]c([c]1)[C][N]C(N(c2[c][c]c([c][c]2)[O])[C]=O)=O;279.0897:[c]([c])[c][C]N1[C]2[C][C][N+][C]2C(N(c3[c][c][c][c][c]3)C1=O)=O;280.092:[c]([c])c([c])[C]N1[C][C]C(N(c2[c][c]c([c][c]2)O[C])C1=O)=O;291.1076:[c]1[c][c][c]c([c]1)[C]N2[C]([C])[C]C(N(c3[c][c][c][c][c]3)C2=O)=O;297.0994:[c]([c])[c][C]N1[C]2[C][C][N+][C]2C(N(c3[c][c]c([c][c]3)[O])C1=O)=O;298.1046:[c]([c])[c][C]N1[C]2[C][C][N+][C]2C(N(c3[c][c]c([c][c]3)[O])C1=O)=O;307.0852:[c]1[c][c][c]c([c]1)[C]N2[C][C](C(N(c3[c][c]c([c][c]3)[O])C2=O)=O)[N+];309.1169:[c]1[c][c][c]c([c]1)[C]N2[C][C]C(N(c3[c][c]c([c][c]3)O[C])C2=O)=O 352.16556798409 CNP0023930 C20H22N3O3+ 91.0533:[C7H7]+;107.0487:[C7H7O]+;115.0356:[C8H7N-2H]+;147.081:[C9H13N2-2H]+;148.0801:[C9H8NO+H]+H+;163.1112:[C10H13N2+H]+H+;189.0574:[C10H11N2O2-2H]+;199.0415:[C11H9N2O2-2H]+;207.0677:[C10H9N2O3+H]+H+;217.0885:[C11H11N3O2]+;225.0757:[C13H10N2O2-H]+;243.0903:[C13H13N3O2]+;253.0734:[C14H13N3O2-2H]+;261.1011:[C13H15N3O3]+;269.1042:[C15H11N2O3+H]+H+;279.0897:[C16H15N3O2-2H]+;280.092:[C16H14N2O3-2H]+;291.1076:[C18H13N2O2+H]+H+;297.0994:[C16H16N3O3-H]+;298.1046:[C16H16N3O3]+;307.0852:[C17H15N3O3-2H]+;309.1169:[C18H16N2O3]+H+ UHFFFAOYSA GUXCBCGANTVRFP 530.8990234137677 91.0533_50.5;107.0487_164.7;115.0356_51.6;147.081_230.5;148.0801_45.0;163.1112_90.0;189.0574_241.5;199.0415_56.0;207.0677_131.7;217.0885_109.8;225.0757_84.5;243.0903_263.5;253.0734_109.8;261.1011_74.7;269.1042_67.0;279.0897_537.9;280.092_131.7;291.1076_208.6;297.0994_999.0;298.1046_103.2;307.0852_164.7;309.1169_64.8 22 40 672 672_CNP0023930 0.9145484401206065 0.8221812589024784 InChI=1S/C18H20N6O2/c1-25-13-6-4-12(5-7-13)10-24-8-2-3-15(24)18-22-17(23-26-18)14-9-20-11-21-16(14)19/h4-7,9,11,15H,2-3,8,10H2,1H3,(H2,19,20,21) 1058.0;765.0;1213.0;348.0;753.0;1213.0;2580.0;753.0;653.0;653.0;610.0;708.0;1520.0;1013.0;1013.0;1477.0;1113.0;1113.0;1213.0 2 57.0694:[C]([C][C])[C];91.0533:[c]1[c]c([c][c][c]1)[C];107.0487:[c]1[c][c][c][c]c1O[C];115.0356:[c]1[c]c([c][c][c]1)[C][N][C];147.081:[C]1[C][C]N([C]c([c])[c])[C]1[c][n];148.0801:[c]1[c]c([c][c]c1O[C])[C][N][C];163.1112:[c]1[c]c([c][c]c1O[C])[C][N][C][C];189.0574:c1([c]n[c]nc1=[N])-c2nc([C][C])on2;217.0885:[C]([C][C])[C]c1nc(-c2[c]n[c]nc2=[N])no1;243.0903:[C]1[C][C]N([C]c2[c][c]c([c][c]2)[O])[C]1c3n[c]no3;253.0734:[C]1[C][C]N([C]c2[c][c]c([c][c]2)[O])[C]1c3nc(-[c])no3;269.1042:[C]1[C][C]N([C]c2[c][c]c([c][c]2)[O])[C]1c3nc(-[c][c])no3;279.0897:[c]1[c]c([c][c][c]1)[C][N][C]c2nc(-c3[c]n[c]nc3=[N])no2;280.092:[C]1[C][C]N([C]c2[c][c]c([c][c]2)[O])[C]1c3nc(-[c]c=[N])no3;291.1076:[c]1[c]c([c][c][c]1)[C][N][C]([C])c2nc(-c3[c]n[c]nc3=[N])no2;297.0994:[c]1[c]c([c][c]c1[O])[C][N][C]c2nc(-c3[c]n[c]nc3=[N])no2;298.1046:[c]1[c]c([c][c]c1[O])[C][N][C]c2nc(-c3[c]n[c]nc3=[N])no2;307.0852:[c]1[c]c([c][c]c1[O])[C][N][C]([C])c2nc(-c3[c]n[c]nc3=[N])no2;309.1169:[c]1[c]c([c][c]c1O[C])[C][N][C]c2nc(-c3[c]n[c]nc3=[N])no2 352.16477388 CNP0396443 C18H20N6O2 57.0694:[C4H7+H]+H+;91.0533:[C7H5+H]+H+;107.0487:[C7H7O]+;115.0356:[C8H7N-2H]+;147.081:[C9H11N2]+;148.0801:[C9H11NO-H]+;163.1112:[C10H13NO]+;189.0574:[C8H7N5O]+;217.0885:[C10H11N5O]+;243.0903:[C13H13N3O2]+;253.0734:[C14H13N3O2-2H]+;269.1042:[C15H14N3O2]+H+;279.0897:[C14H10N6O]+H+;280.092:[C15H14N4O2-2H]+;291.1076:[C15H12N6O-H]+;297.0994:[C14H11N6O2+H]+H+;298.1046:[C14H11N6O2+2H]+H+;307.0852:[C15H13N6O2-2H]+;309.1169:[C15H14N6O2-H]+ UHFFFAOYSA WSBNUOVGHXYMBY 517.9403539392055 57.0694_53.8;91.0533_50.5;107.0487_164.7;115.0356_51.6;147.081_230.5;148.0801_45.0;163.1112_90.0;189.0574_241.5;217.0885_109.8;243.0903_263.5;253.0734_109.8;269.1042_67.0;279.0897_537.9;280.092_131.7;291.1076_208.6;297.0994_999.0;298.1046_103.2;307.0852_164.7;309.1169_64.8 19 40 672 672_CNP0396443 0.9038434890361172 0.8101724255850116 InChI=1S/C18H20N6O2/c1-11(2)21-18(25)24-9-14-13(19-10-20-14)8-15(24)17-22-16(23-26-17)12-6-4-3-5-7-12/h3-7,10-11,15H,8-9H2,1-2H3,(H,19,20)(H,21,25) 1326.0;305.0;1058.0;1704.0;853.0;1661.0;653.0;1466.0;1525.0;1366.0;1729.0;1001.0;1839.0;696.0;1244.0;1939.0;1366.0;665.0;1058.0;1158.0 2 91.0533:[c]1[c][c][c]c([c]1)-[c];107.0487:c1([C])c([C][N])n[c]n1;115.0356:[c]1[c][c][c]c([c]1)-[c]n[c];119.0485:c12[C][C][N][C]c1n[c]n2;148.0801:c12[C][C]([c][n])[N][C]c1n[c]n2;189.0574:c12[C][C](c3n[c]no3)[N][C]c1n[c]n2;199.0415:[c]1[c][c][c]c([c]1)-c2nc([C][N][C][O])on2;207.0677:c12[C][C](c([n])o)N([C]c1n[c]n2)C(=[N])[O];217.0885:[c]1[c][c][c]c([c]1)-c2nc([C]([C])[N][C][O])on2;225.0757:[c]([c])[c]-c1nc([C]2[C]c3c([C][N]2)n[c]n3)on1;243.0903:[c]1[c][c][c]c([c]1)-c2nc([C][N]C(=N[C][C])[O])on2;253.0734:[c]1[c][c][c]c([c]1)-c2nc([C]3[C][c][c][C]N3[C][O])on2;261.1011:[C]([C])N=C(N1[C]c2c([C][C]1c3n[c]no3)n[c]n2)[O];269.1042:[c]1[c][c][c]c([c]1)-c2nc([C]([C])N([C])C(=N[C][C])[O])on2;279.0897:[c]1[c][c][c]c([c]1)-c2nc([C]3[C]c([c][C]N3[C][O])n[c])on2;280.092:[c]1[c][c][c]c([c]1)-c2nc([C]([C]c3[c]n[c]n3)[N][C][O])on2;291.1076:[c]1[c][c][c]c([c]1)-c2nc([C]3[C]c4c([C]N3[C]=[N])n[c]n4)on2;297.0994:[c]1[c][c][c]c([c]1)-c2nc([C]([C]c3[c]n[c]n3)[N]C(=[N])[O])on2;298.1046:[c]1[c][c][c]c([c]1)-c2nc([C]([C]c3[c]n[c]n3)[N]C(=[N])[O])on2;309.1169:[c]1[c][c][c]c([c]1)-c2nc([C]3[C]c4c([C]N3C(=[N])[O])n[c]n4)on2 352.16477388 CNP0012352 C18H20N6O2 91.0533:[C7H5+H]+H+;107.0487:[C5H6N3-H]+;115.0356:[C8H5N]+;119.0485:[C6H7N3-2H]+;148.0801:[C7H7N4]+H+;189.0574:[C8H7N5O]+;199.0415:[C10H7N3O2-2H]+;207.0677:[C8H8N5O2]+H+;217.0885:[C11H9N3O2+H]+H+;225.0757:[C11H9N5O-2H]+;243.0903:[C12H11N4O2]+;253.0734:[C14H11N3O2]+;261.1011:[C11H12N6O2]+H+;269.1042:[C14H15N4O2-2H]+;279.0897:[C15H12N4O2-H]+;280.092:[C14H11N5O2-H]+;291.1076:[C15H11N6O]+;297.0994:[C14H11N6O2+H]+H+;298.1046:[C14H11N6O2+2H]+H+;309.1169:[C15H13N6O2]+ UHFFFAOYSA AGVSFIRZGBNEBN 510.37528320632526 91.0533_50.5;107.0487_164.7;115.0356_51.6;119.0485_68.1;148.0801_45.0;189.0574_241.5;199.0415_56.0;207.0677_131.7;217.0885_109.8;225.0757_84.5;243.0903_263.5;253.0734_109.8;261.1011_74.7;269.1042_67.0;279.0897_537.9;280.092_131.7;291.1076_208.6;297.0994_999.0;298.1046_103.2;309.1169_64.8 20 40 672 672_CNP0012352 0.8930153541508158 0.8078093803720817 InChI=1S/C17H24N2O6/c1-11-9-13(21)15(23)16(25-11)17(3-7-24-8-4-17)10-14(22)19-6-5-18-12(2)20/h9,23H,3-8,10H2,1-2H3,(H,18,20)(H,19,22) 1256.0;1056.0;1072.0;908.0;796.0;1113.0;1161.0;1156.0;808.0;1056.0;796.0;696.0;1161.0;1056.0;1056.0 2 115.0356:c([C])([c]c([c][O])=O)o;189.0574:[C]1[C][C]([C][C]O1)c2[c]c([c]c([C])o2)=O;207.0677:[C]1[C]C([C][C]O1)([C])c2c(c([c][c]o2)=O)[O];225.0757:[C]1[C]C([C][C]O1)([C]C(=[N])[O])c(c(c=O)[O])o;235.0526:[C]1[C]C([C][C]O1)([C][C][O])c2c(c([c][c]o2)=O)[O];261.0796:[C]([C]N=[C][C])N=C([C][C]c1c(c([c]c([C])o1)=O)[O])[O];261.1011:[C]1[C]C([C][C]O1)([C][C]=N[C])c2c(c([c]c([C])o2)=O)[O];269.1042:[C]([C]N=[C][O])N=C([C]C1([C][C]O[C][C]1)c([c][O])o)[O];279.0897:[C]([C]N=C([C])[O])N=C([C][C]c1c(c([c]c([C])o1)=O)[O])[O];280.092:[C]([C]N=C([C])[O])N=C([C][C]c1c(c([c]c([C])o1)=O)[O])[O];291.1076:[C]([C][N])N=C([C]C1([C][C]O[C][C]1)c2c(c([c][c]o2)=O)[O])[O];297.0994:[C]([C]N=[C][O])N=C([C]C1([C][C]O[C][C]1)c(c(c=O)[O])o)[O];298.1046:[C]([C]N=[C][O])N=C([C]C1([C][C]O[C][C]1)c(c(c=O)[O])o)[O];307.0852:[C]([C]N=C([C])[O])N=C([C][C]([C][C][O])c1c(c([c][c]o1)=O)[O])[O];309.1169:[C]([C]N=C([C])[O])N=C([C][C]([C][C][O])c1c(c([c][c]o1)=O)[O])[O] 352.16343648799995 CNP0272283 C17H24N2O6 115.0356:[C5H5O3+H]+H+;189.0574:[C11H11O3-2H]+;207.0677:[C11H12O4-H]+;225.0757:[C10H12NO5-H]+;235.0526:[C12H13O5-2H]+;261.0796:[C13H14N2O4-H]+;261.1011:[C14H16NO4-H]+;269.1042:[C12H17N2O5]+;279.0897:[C13H16N2O5-H]+;280.092:[C13H16N2O5]+;291.1076:[C14H17N2O5-2H]+;297.0994:[C13H17N2O6]+;298.1046:[C13H17N2O6]+H+;307.0852:[C14H17N2O6-2H]+;309.1169:[C14H17N2O6]+ UHFFFAOYSA YACQEFOUQBAWKB 508.88666197991466 115.0356_51.6;189.0574_241.5;207.0677_131.7;225.0757_84.5;235.0526_43.9;261.0796_186.6;261.1011_74.7;269.1042_67.0;279.0897_537.9;280.092_131.7;291.1076_208.6;297.0994_999.0;298.1046_103.2;307.0852_164.7;309.1169_64.8 15 40 672 672_CNP0272283 0.9045837642929782 0.8030367604716029 InChI=1S/C18H20N6O2/c1-11(2)16-22-17(26-23-16)15-8-13-14(20-10-19-13)9-24(15)18(25)21-12-6-4-3-5-7-12/h3-7,10-11,15H,8-9H2,1-2H3,(H,19,20)(H,21,25) 1326.0;348.0;1058.0;1070.0;853.0;1661.0;653.0;1525.0;653.0;1201.0;1001.0;2116.0;653.0;1220.0;1586.0;1674.0;708.0;1101.0;1201.0 2 57.0694:[C]([C])([C])[c];107.0487:c1([C])c([C][N])n[c]n1;115.0356:[c]1[c][c][c]c([c]1)N=[C][N];119.0485:c12[C][C][N][C]c1n[c]n2;148.0801:c12[C][C]([c][n])[N][C]c1n[c]n2;189.0574:c12[C][C](c3n[c]no3)[N][C]c1n[c]n2;207.0677:c12[C][C](c([n])o)N([C]c1n[c]n2)C(=[N])[O];217.0885:[C]([C])c1nc([C]2[C]c3c([C][N]2)n[c]n3)on1;225.0757:[c]1[c][c][c]c([c]1)N=C([N][C][C]c2[c]n[c]n2)[O];243.0903:[c]1[c][c][c]c([c]1)N=C([N][C]c2nc([C][C])no2)[O];253.0734:[c]1[c][c][c]c([c]1)N=C(N([C]c2[c]n[c]n2)[C][c]o)[O];261.1011:[C]([C])c1nc([C]2[C]c3c([C]N2C(=[N])[O])n[c]n3)on1;269.1042:[c]1[c][c][c]c([c]1)N=C(N2[C]c3c([C][C]2[c]o)n[c]n3)[O];279.0897:[c]1[c][c][c]c([c]1)N=[C]N2[C]c3c([C][C]2c([n])o[n])n[c]n3;280.092:[c]1[c][c][c]c([c]1)N=C(N2[C][c]c([C][C]2c3n[c]no3)[n])[O];291.1076:[c]1[c][c][c]c([c]1)N=[C]N2[C]c3c([C][C]2c4n[c]no4)n[c]n3;297.0994:[c]1[c][c][c]c([c]1)N=C([N][C]([C]c2[c]n[c]n2)c3n[c]no3)[O];298.1046:[c]1[c][c][c]c([c]1)N=C([N][C]([C]c2[c]n[c]n2)c3n[c]no3)[O];309.1169:[c]1[c][c][c]c([c]1)N=C(N2[C]c3c([C][C]2c4n[c]no4)n[c]n3)[O] 352.16477388 CNP0220111 C18H20N6O2 57.0694:[C4H7+H]+H+;107.0487:[C5H6N3-H]+;115.0356:[C7H4N2-H]+;119.0485:[C6H7N3-2H]+;148.0801:[C7H7N4]+H+;189.0574:[C8H7N5O]+;207.0677:[C8H8N5O2]+H+;217.0885:[C10H11N5O]+;225.0757:[C12H11N4O-2H]+;243.0903:[C12H11N4O2]+;253.0734:[C13H11N4O2-2H]+;261.1011:[C11H12N6O2]+H+;269.1042:[C14H13N4O2]+;279.0897:[C14H11N6O]+;280.092:[C14H11N5O2-H]+;291.1076:[C15H11N6O]+;297.0994:[C14H11N6O2+H]+H+;298.1046:[C14H11N6O2+2H]+H+;309.1169:[C15H13N6O2]+ UHFFFAOYSA OQUVAYZJFYZFNB 505.8801078731341 57.0694_53.8;107.0487_164.7;115.0356_51.6;119.0485_68.1;148.0801_45.0;189.0574_241.5;207.0677_131.7;217.0885_109.8;225.0757_84.5;243.0903_263.5;253.0734_109.8;261.1011_74.7;269.1042_67.0;279.0897_537.9;280.092_131.7;291.1076_208.6;297.0994_999.0;298.1046_103.2;309.1169_64.8 19 40 672 672_CNP0220111 0.8885992755043421 0.8014521177306322 InChI=1S/C21H24N2OS/c1-5-21(4)16(24)9-14-18(19(21)23-11-25)12-10-22-15-8-6-7-13(17(12)15)20(14,2)3/h5-8,10,14,16,18-19,22,24H,1,9H2,2-4H3 1756.0;2284.0;796.0;696.0;1269.0;2020.0;1656.0;1921.0;1256.0;1244.0;1756.0;796.0;2020.0;696.0;1056.0;1056.0;1156.0;796.0;696.0 2 57.0694:[C]([C])([C])[C];91.0533:[c]([c])c([c])[C]([C])[C];115.0356:[c]1[c][c]c2c([c][c]n2)[c]1;163.1112:[C](=[C])C1([C])[C]([C][C][C][C]1N=[C])[O];189.0574:[c][c][c]c1[c]c([c]n1)[C][C]N=C=S;199.0415:[c]([c])c1c(c([c]n1)[C][C]N=C=S)[c][c];207.0677:[C](=[C])C([C])([C]([C])[O])[C]([C][c][c])N=C=S;217.0885:[C](=[C])C1([C])[C][C][C]([C][C]1N=C=S)[C]([C])[C];237.0428:[c]1[c][c]c2c3c([c]n2)[C]([C][C]([C])c13)[C]N=C=S;243.0903:[c]([c])c1c(c([c]n1)[C][C]N=C=S)c([c])[C]([C])[C];253.0734:[c]1[c][c]c2c3c([c]n2)[C]([C]C([C])([C])c13)[C]N=C=S;261.1011:[C](=[C])C([C])([C]([C])[O])[C]([C]c1[c]nc([c])[c]1)N=C=S;269.1042:[c]1[c][c]c2c3c([c]n2)[C]([C]([C])C([C])([C])c13)[C]N=C=S;279.0897:[c]1[c][c]c2c3c([c]n2)[C]([C]([C][C])C([C])([C])c13)[C]N=C=S;280.092:[c]1[c][c]c2c3c([c]n2)[C]([C]([C][C])C([C])([C])c13)[C]N=C=S;291.1076:[C](=[C])C1([C])[C][C][C][C](c2[c]nc3[c][c][c][c]c23)[C]1N=C=S;297.0994:[c]1[c][c]c2c3c([c]n2)[C]([C]([C][C][O])C([C])([C])c13)[C]N=C=S;298.1046:[c]1[c][c]c2c3c([c]n2)[C]([C]([C][C][O])C([C])([C])c13)[C]N=C=S;309.1169:[C](=[C])C1([C])[C]([C][C][C](c2[c]nc3[c][c][c][c]c23)[C]1N=C=S)[O] 352.160934388 CNP0281682 C21H24N2OS 57.0694:[C4H7+H]+H+;91.0533:[C7H8-H]+;115.0356:[C8H5N]+;163.1112:[C10H13NO]+;189.0574:[C10H7N2S+H]+H+;199.0415:[C11H7N2S]+;207.0677:[C11H13NOS]+;217.0885:[C13H17NS-2H]+;237.0428:[C14H11N2S-2H]+;243.0903:[C14H13N2S+H]+H+;253.0734:[C15H14N2S-H]+;261.1011:[C14H15N2OS+H]+H+;269.1042:[C16H16N2S]+H+;279.0897:[C17H15N2S]+;280.092:[C17H15N2S]+H+;291.1076:[C18H16N2S-H]+;297.0994:[C17H18N2OS-H]+;298.1046:[C17H18N2OS]+;309.1169:[C18H18N2OS-H]+ UHFFFAOYSA NUQRVLVXINMDRL 504.8818481667268 57.0694_53.8;91.0533_50.5;115.0356_51.6;163.1112_90.0;189.0574_241.5;199.0415_56.0;207.0677_131.7;217.0885_109.8;237.0428_45.0;243.0903_263.5;253.0734_109.8;261.1011_74.7;269.1042_67.0;279.0897_537.9;280.092_131.7;291.1076_208.6;297.0994_999.0;298.1046_103.2;309.1169_64.8 19 40 672 672_CNP0281682 0.8945219518806387 0.7676396237632767 InChI=1S/C20H21N3O3/c1-26-15-5-2-12(3-6-15)13-4-7-17-16(10-13)20(25)23-9-8-14(21)11-18(23)19(24)22-17/h2-7,10,14,18H,8-9,11,21H2,1H3,(H,22,24)/p+1 1158.0;2548.0;1213.0;348.0;696.0;2185.0;1224.0;2077.0;1324.0;2648.0;1101.0;1244.0;1056.0;1001.0;696.0;1013.0;1113.0;1877.0;653.0;1013.0;1324.0;753.0;653.0;1056.0 2 57.0694:[C][C][C][C];91.0533:[c][c]c([c])-c([c])[c];107.0487:[c]1[c][c][c][c]c1O[C];115.0356:[c]1[c]c([c][c]c1[N])-[c][c];119.0485:[c]1[c]c([c][c]c1O[C])-[c];132.9971:c1([c])[c]C([N][C]C(=N1)[O])=O;147.081:[c]1[c]c([c][c]c1O[C])-c([c])[c];148.0801:[c]([c][c]-c([c][c])[c])c([c])O[C];189.0574:[c]1[c][c][c]c2c1N=C([C]([C])[N]C2=O)[O];199.0415:[c]1[c][c][c]c2c1N=C([C]N([C][C])C2=O)[O];207.0677:[c]1[c]c([c][c]c1O[C])-c2[c][c]c([c][c]2)N=[C];217.0885:[c]1[c][c][c]c2c1N=C([C]([C][C][N+])[N]C2=O)[O];225.0757:[c]1[c]c([c][c]c1O[C])-c2[c][c]c([c][c]2)N=[C][O];235.0526:[c]1[c]c([c][c]c1O[C])-c2[c][c]c(c([c]2)[C]=O)N=[C];237.0428:[c]1[c]c([c][c]c1[O])-c2[c][c]c(c([c]2)[C]=O)N=[C][O];243.0903:[c]1[c]c([c]c2c1N=C([C]([C][C][N+])[N]C2=O)[O])-[c][c];253.0734:[c]1[c]c([c][c]c1O[C])-c2[c][c]c(c([c]2)[C]=O)N=[C][O];261.0796:[c]1[c]c([c][c][c]1)-c2[c][c]c3c([c]2)C([N][C]([C])C(=N3)[O])=O;269.1042:[c]1[c]c([c]c2c1N=C([C]3[C][C]([C][C]N3C2=O)[N+])[O])-[c][c];279.0897:[c]1[c]c([c][c]c1O[C])-c2[c][c]c3c([c]2)C([N][C]C(=N3)[O])=O;280.092:[c]1[c]c([c][c]c1O[C])-c2[c][c]c3c([c]2)C([N][C]C(=N3)[O])=O;291.1076:[c]1[c]c([c][c]c1O[C])-c2[c][c]c3c([c]2)C(N([C][C])[C][C]=N3)=O;307.0852:[c]1[c]c([c][c]c1[O])-c2[c][c]c3c([c]2)C([N][C]([C][C][N+])C(=N3)[O])=O;309.1169:[c]1[c]c([c][c]c1O[C])-c2[c][c]c3c([c]2)C(N([C])[C]([C])C(=N3)[O])=O 352.16556798409 CNP0411117 C20H22N3O3+ 57.0694:[C4H6+2H]+H+;91.0533:[C7H5+H]+H+;107.0487:[C7H7O]+;115.0356:[C8H4N]+H+;119.0485:[C8H7O]+;132.9971:[C6H3N2O2-2H]+;147.081:[C10H9O+H]+H+;148.0801:[C10H9O+2H]+H+;189.0574:[C10H7N2O2+H]+H+;199.0415:[C11H9N2O2-2H]+;207.0677:[C14H9NO]+;217.0885:[C11H11N3O2]+;225.0757:[C14H11NO2]+;235.0526:[C15H8NO2]+H+;237.0428:[C14H8NO3-H]+;243.0903:[C13H12N3O2]+H+;253.0734:[C15H11NO3]+;261.0796:[C16H9N2O2]+;269.1042:[C15H16N3O2-H]+;279.0897:[C16H12N2O3-H]+;280.092:[C16H12N2O3]+;291.1076:[C18H14N2O2]+H+;307.0852:[C17H15N3O3-2H]+;309.1169:[C18H16N2O3]+H+ UHFFFAOYSA CYRYKSDGUIQKAG 483.5813686150558 57.0694_53.8;91.0533_50.5;107.0487_164.7;115.0356_51.6;119.0485_68.1;132.9971_54.9;147.081_230.5;148.0801_45.0;189.0574_241.5;199.0415_56.0;207.0677_131.7;217.0885_109.8;225.0757_84.5;235.0526_43.9;237.0428_45.0;243.0903_263.5;253.0734_109.8;261.0796_186.6;269.1042_67.0;279.0897_537.9;280.092_131.7;291.1076_208.6;307.0852_164.7;309.1169_64.8 24 40 672 672_CNP0411117 0.8906928392350871 0.7567126744278129 InChI=1S/C16H24N4O3S/c1-24(21,22)19-9-15-10-23-6-5-20(15)16(13-19)11-18(12-16)8-14-3-2-4-17-7-14/h2-4,7,15H,5-6,8-13H2,1H3 1420.0;1137.0;1597.0;1318.0;653.0;1001.0;1934.0;653.0;970.0;1935.0;927.0;305.0;1627.0;925.0;925.0;1597.0;1497.0 2 57.0694:[C]([C])([C])[C];107.0487:N([C])([C])S([C])=O;147.081:[c]1[c][c]n[c]c1[C]N2[C][C][C]2;189.0574:[C]1([C]N([C])[C]1)[C]N([C])S([C])(=O)=O;199.0415:[c]([c])[C]N1[C][C]([C]1)[C][N]S([C])(=O)=O;207.0677:[C]1[C][N][C]([C]N([C])S([C])(=O)=O)[C]O1;217.0885:[C]1([C]N([C]C2([C][N][C]2)[N]1)S([C])(=O)=O)[C];225.0757:[c]([c])c([c])[C]N1[C][C]([C]1)[C][N]S([C])(=O)=O;243.0903:[C]1[C]N2[C]([C]N([C]C32[C][N][C]3)S([C])=O)[C]O1;261.1011:[C]1[C]N2[C]([C]N([C]C32[C][N][C]3)S([C])(=O)=O)[C]O1;269.1042:[c]([c])n[c]c([c])[C]N1[C]C([C]1)([C][N]S([C])(=O)=O)[N];279.0897:[c]1[c][c]n[c]c1[C]N2[C]C3([C]2)[C]N([C][C][N]3)[S](=O)=O;280.092:[c]1[c][c]n[c]c1[C]N2[C]C3([C]2)[C]N([C][C][N]3)[S](=O)=O;297.0994:[C]1[C]N2[C]([C]N([C]C32[C]N([C][c][c][n])[C]3)[S](=O)=O)[C]O1;298.1046:[C]1[C]N2[C]([C]N([C]C32[C]N([C][c][c][n])[C]3)[S](=O)=O)[C]O1;307.0852:[c]1[c][c]n[c]c1[C]N2[C]C3([C]2)[C]N([C][C]([C][O])[N]3)[S](=O)=O;309.1169:[c]([c])c([c])[C]N1[C]C2([C]1)[C]N([C][C]3[C]O[C][C]N32)[S](=O)=O 352.156911628 CNP0215519 C16H24N4O3S 57.0694:[C4H6+2H]+H+;107.0487:[C3H7NOS+H]+H+;147.081:[C9H10N2]+H+;189.0574:[C7H13N2O2S]+;199.0415:[C8H12N2O2S-H]+;207.0677:[C7H14N2O3S]+H+;217.0885:[C8H14N3O2S]+H+;225.0757:[C10H14N2O2S-H]+;243.0903:[C10H18N3O2S-H]+;261.1011:[C10H18N3O3S]+H+;269.1042:[C11H15N4O2S+H]+H+;279.0897:[C12H15N4O2S]+;280.092:[C12H15N4O2S]+H+;297.0994:[C12H18N4O3S-H]+;298.1046:[C12H18N4O3S]+;307.0852:[C13H17N4O3S-2H]+;309.1169:[C14H20N3O3S-H]+ UHFFFAOYSA DGTNKJKIHDAAAR 476.6978402628762 57.0694_53.8;107.0487_164.7;147.081_230.5;189.0574_241.5;199.0415_56.0;207.0677_131.7;217.0885_109.8;225.0757_84.5;243.0903_263.5;261.1011_74.7;269.1042_67.0;279.0897_537.9;280.092_131.7;297.0994_999.0;298.1046_103.2;307.0852_164.7;309.1169_64.8 17 40 672 672_CNP0215519 0.8609245985313547 0.639267216084461 InChI=1S/C20H21N3O3/c24-16-11-17(23(13-16)12-15-8-4-5-9-18(15)25)20-21-19(22-26-20)10-14-6-2-1-3-7-14/h1-9,16-17,24-25H,10-13H2/p+1 348.0;305.0;2650.0;1113.0;1898.0;1001.0;1044.0;2022.0;1772.0;653.0;708.0;2077.0;348.0;1584.0;2077.0;2122.0;2077.0;1977.0 2 91.0533:[c]1[c][c][c]c([c]1)[C];107.0487:[c]1[c][c]c([C])c([c]1)[O];115.0356:[c]1[c][c]c([C][N][C])[c][c]1;147.081:[c]1[c][c][c]c([c]1)[C]c([n+][c])[n];148.0801:[c]1[c][c]c([C][N][C][C])c([c]1)[O];163.1112:[c]1[c][c]c([C]N([C])[C][C])c([c]1)[O];189.0574:[c]1[c][c]c([C]N([C])[C][c]o[n])c([c]1)[O];207.0677:[c]([C]N1[C][C]([C][C]1c2[n+][c]no2)[O])[c][O];217.0885:[c]1[c][c][c]c([c]1)[C]c2[n+]c([C][C][C][O])on2;243.0903:[c]1[c][c]c([C]N2[C][C][C][C]2c3[n+][c]no3)c([c]1)[O];253.0734:[c]1[c][c]c([C][N][C]c2[n+]c([C][c][c][c])no2)c([c]1)[O];261.1011:[c]1[c][c]c([C]N2[C][C]([C][C]2c3[n+][c]no3)[O])c([c]1)[O];269.1042:[c]1[c][c]c([C]N2[C][C][C][C]2c3[n+]c([C][c])no3)c([c]1)[O];279.0897:[c]1[c][c]c([C][N][C]c2[n+]c([C]c([c][c])[c][c])no2)c([c]1)[O];291.1076:[c]1[c][c][c]c([c]1)[C][c]no[c][C]N([C]c2[c][c][c][c]c2[O])[C];297.0994:[c]1[c][c]c([C][N][C]([C][C][O])c2[n+]c([C][c][c][c])no2)c([c]1)[O];298.1046:[c]1[c][c]c([C][N][C]([C][C][O])c2[n+]c([C][c][c][c])no2)c([c]1)[O];309.1169:[c]1[c][c]c([C]N2[C][C]([C][C]2[c]on[c][C]c([c][c])[c])[O])c([c]1)[O] 352.16556798409 CNP0050980 C20H22N3O3+ 91.0533:[C7H7]+;107.0487:[C7H7O]+;115.0356:[C8H6N-H]+;147.081:[C9H8N2+2H]+H+;148.0801:[C9H10NO]+;163.1112:[C10H12NO]+H+;189.0574:[C10H10N2O2-H]+;207.0677:[C9H11N3O3-2H]+;217.0885:[C12H13N2O2]+;243.0903:[C13H13N3O2]+;253.0734:[C14H13N3O2-2H]+;261.1011:[C13H15N3O3]+;269.1042:[C15H15N3O2]+;279.0897:[C16H15N3O2-2H]+;291.1076:[C18H17N2O2-2H]+;297.0994:[C16H17N3O3-2H]+;298.1046:[C16H17N3O3-H]+;309.1169:[C18H19N2O3-2H]+ UHFFFAOYSA DNLDXTVNJSEHBA 402.7120353028983 91.0533_50.5;107.0487_164.7;115.0356_51.6;147.081_230.5;148.0801_45.0;163.1112_90.0;189.0574_241.5;207.0677_131.7;217.0885_109.8;243.0903_263.5;253.0734_109.8;261.1011_74.7;269.1042_67.0;279.0897_537.9;291.1076_208.6;297.0994_999.0;298.1046_103.2;309.1169_64.8 18 40 672 672_CNP0050980 0.8022833232066866 0.6266954827834295 InChI=1S/C18H20N6O2/c1-19-18-20-15(14-9-10-16(25)23(4)17(14)21-18)11-24(26)13-7-5-12(6-8-13)22(2)3/h5-11H,1-4H3,(H,19,20,21) 305.0;1001.0;1265.0;955.0;1265.0;1422.0;2034.0;1001.0;912.0;958.0;1834.0;915.0;1015.0;915.0;915.0;1012.0;2120.0 2 107.0487:[c]1[c][c]nc(=N[C])n1;119.0485:c1([c])[c]nc(=N[C])n[c]1;147.081:[c]1[c]c([c][c]c1N=[C])N([C])[C];148.0801:c1([c])[c]nc(=N[C])nc1n[C];189.0574:c1([c])c([C]=[N]=O)nc(=N[C])nc1n[C];199.0415:[c]1[c]c([c][C]=N([c][c])=O)c([n])n([C])c1=O;207.0677:c1([C]=[N]=O)[c]c(nc(=N[C])n1)n([C])c=O;217.0885:[c]1[c]c2c([C]=[N])nc(=N[C])nc2n([C])c1=O;225.0757:[c]1[c][c][c][c]c1N(=[C]c2[c][c]nc(=N[C])n2)=O;243.0903:[c]([c])c([c])N(=[C]c(c1[c][c]c(n([C])c1[n])=O)[n])=O;253.0734:[c]1[c][c][c][c]c1N(=[C][c]c2[c][c]c(n([C])c2[n])=O)=O;269.1042:[c]1[c][c][c][c]c1N(=[C]c(c2[c][c]c(n([C])c2[n])=O)[n])=O;279.0897:[c]1[c][c][c][c]c1N(=[C]c2c([c][c]c=O)[c]nc(=N[C])n2)=O;280.092:[c]1[c][c][c][c]c1N(=[C]c2c([c][c]c=O)[c]nc(=N[C])n2)=O;291.1076:[c]1[c][c][c][c]c1N=[C]c2c3[c][c]c(n([C])c3nc(=N[C])n2)=O;298.1046:[c]([c][c]N([C])[C])[c]N(=[C]c1[c]c(nc(=N[C])n1)n([C])c=O)=O;309.1169:[c]1[c][c][c][c]c1N(=[C]c2c3[c][c]c(n([C])c3nc(=N[C])n2)=O)=O 352.16477388000004 CNP0381626 C18H20N6O2 107.0487:[C5H4N3]+H+;119.0485:[C6H5N3]+;147.081:[C9H11N2]+;148.0801:[C7H8N4]+;189.0574:[C8H9N5O-2H]+;199.0415:[C10H7N3O2-2H]+;207.0677:[C8H8N5O2]+H+;217.0885:[C10H10N5O]+H+;225.0757:[C12H9N4O]+;243.0903:[C12H10N4O2]+H+;253.0734:[C14H10N3O2]+H+;269.1042:[C14H11N4O2+H]+H+;279.0897:[C15H11N4O2]+;280.092:[C15H11N4O2]+H+;291.1076:[C16H14N5O-H]+;298.1046:[C14H16N6O2-2H]+;309.1169:[C16H14N5O2]+H+ UHFFFAOYSA KHNGHPWZBQGTOI 394.7923607480956 107.0487_164.7;119.0485_68.1;147.081_230.5;148.0801_45.0;189.0574_241.5;199.0415_56.0;207.0677_131.7;217.0885_109.8;225.0757_84.5;243.0903_263.5;253.0734_109.8;269.1042_67.0;279.0897_537.9;280.092_131.7;291.1076_208.6;298.1046_103.2;309.1169_64.8 17 40 672 672_CNP0381626 0.788563547363961 0.5726400271005083 InChI=1S/C17H24N2O6/c1-18-5-4-9-7-19-12-3-2-10(6-11(9)12)24-17-16(23)15(22)14(21)13(8-20)25-17/h2-3,6-7,13-23H,4-5,8H2,1H3 348.0;708.0;1324.0;820.0;1324.0;808.0;1773.0;1685.0;1837.0;1325.0;1213.0;1001.0;1773.0;1574.0;1573.0;708.0 2 115.0356:[c]1[c][c][c]c2[c][c]nc12;147.081:[C]([C]c1[c]nc([c])c1[c])[N][C];148.0801:[C]1([C])[C]([C]([C]([C]O1)[O])[O])[O];163.1112:[c]([c])c1c([c])c([C][C][N][C])[c]n1;217.0885:[c]1[c]c([c]c2c([C][C][N][C])[c]nc12)O[C][O];225.0757:[c]1[c]c([c][c][c]1)O[C]2[C]([C]([C]([C]O2)[O])[O])[O];235.0526:[c]1[c]c([c][c][c]1)O[C]2[C]([C]([C]([C]([C])O2)[O])[O])[O];243.0903:[c]([c]c([c])O[C]1[C]([C]([C]([C]([C][O])O1)[O])[O])[O])[c];253.0734:[c]1[c]c([c][c][c]1)O[C]2[C]([C]([C]([C]([C][O])O2)[O])[O])[O];261.0796:[c]1[c]c([c]c2c([C][C][N])[c]nc12)O[C]([C]([C][O])[O])[O];261.1011:[c]1[c]c([c]c2c([C][C])[c]nc12)O[C]([C][O])O[C][C][O];269.1042:[c]1[c]c([c]c([c])[c]1)O[C]2[C]([C]([C]([C]([C][O])O2)[O])[O])[O];279.0897:[c]1[c]c([c]c([c][c])[c]1)O[C]2[C]([C]([C]([C]([C][O])O2)[O])[O])[O];280.092:[c]1[c]c([c]c([c][C])[c]1)O[C]2[C]([C]([C]([C]([C][O])O2)[O])[O])[O];291.1076:[c]1[c]c([c]c2c([C])[c]nc12)O[C]3[C]([C]([C]([C]([C])O3)[O])[O])[O];309.1169:[c]1[c]c([c]c2c([C])[c]nc12)O[C]3[C]([C]([C]([C]([C][O])O3)[O])[O])[O] 352.16343648799995 CNP0272415 C17H24N2O6 115.0356:[C8H5N]+;147.081:[C9H12N2-H]+;148.0801:[C6H10O4+H]+H+;163.1112:[C10H13N2+H]+H+;217.0885:[C12H14N2O2-H]+;225.0757:[C11H10O5+2H]+H+;235.0526:[C12H12O5-H]+;243.0903:[C11H14O6]+H+;253.0734:[C12H14O6-H]+;261.0796:[C13H15N2O4-2H]+;261.1011:[C14H14NO4]+H+;269.1042:[C13H14O6+2H]+H+;279.0897:[C14H15O6]+;280.092:[C14H16O6]+;291.1076:[C15H16NO5]+H+;309.1169:[C15H18NO6]+H+ UHFFFAOYSA UXTWWETVBITNLA 360.73964847132737 115.0356_51.6;147.081_230.5;148.0801_45.0;163.1112_90.0;217.0885_109.8;225.0757_84.5;235.0526_43.9;243.0903_263.5;253.0734_109.8;261.0796_186.6;261.1011_74.7;269.1042_67.0;279.0897_537.9;280.092_131.7;291.1076_208.6;309.1169_64.8 16 40 672 672_CNP0272415 0.7782816461993312 0.5445083220702853 InChI=1S/C24H20N2O/c1-27-23-15-12-20(13-16-23)24(19-8-3-2-4-9-19)26-25-22-14-11-18-7-5-6-10-21(18)17-22/h2-17,25H,1H3 1061.0;348.0;1387.0;961.0;2037.0;1587.0;1684.0;708.0;1784.0;708.0;1324.0;1784.0;1684.0;1684.0;1584.0 2 91.0533:[c]1[c][c][c]c([c]1)[C];107.0487:[c]1[c][c][c][c]c1O[C];115.0356:[c]1[c][c][c]c([c]1)C([c])=[N];119.0485:[c]1[c]c([c][c]c1O[C])[C];147.081:[c]1[c]c([c][c]c1O[C])[C][c][c];148.0801:[c]1[c]c([c][c]c1O[C])C([c])=[N];217.0885:[c]1[c][c][c]c([c]1)C(c2[c][c][c][c][c]2)=N[N][c][c];243.0903:[c]1[c][c]c2[c][c]c([c]c2[c]1)[N]N=[C]c3[c][c][c][c][c]3;253.0734:[c]1[c][c]c2[c][c]c([c]c2[c]1)[N]N=C([c])c3[c][c][c][c][c]3;261.1011:[c]1[c][c]c2[c][c]c([c]c2[c]1)[N]N=[C]c3[c][c]c([c][c]3)[O];269.1042:[c]1[c][c][c]c([c]1)C([c][c])=N[N]c2[c][c]c3[c][c][c][c]c3[c]2;279.0897:[c]1[c][c]c2[c][c]c([c]c2[c]1)[N]N=C([c][c][c])c3[c][c][c][c][c]3;280.092:[c]1[c][c]c2[c][c]c([c]c2[c]1)[N]N=C([c][c][c])c3[c][c][c][c][c]3;297.0994:[c]1[c][c]c2[c][c]c([c]c2[c]1)[N]N=C([c][c][c])c3[c][c]c([c][c]3)[O];298.1046:[c]1[c][c]c2[c][c]c([c]c2[c]1)[N]N=C([c][c][c])c3[c][c]c([c][c]3)[O] 352.15756326 CNP0055430 C24H20N2O 91.0533:[C7H5+H]+H+;107.0487:[C7H7O]+;115.0356:[C8H5N]+;119.0485:[C8H7O]+;147.081:[C10H8O+2H]+H+;148.0801:[C9H7NO+2H]+H+;217.0885:[C15H10N2-H]+;243.0903:[C17H11N2]+;253.0734:[C18H11N2-2H]+;261.1011:[C17H12N2O]+H+;269.1042:[C19H14N2-H]+;279.0897:[C20H13N2-2H]+;280.092:[C20H13N2-H]+;297.0994:[C20H14N2O-H]+;298.1046:[C20H14N2O]+ UHFFFAOYSA IAYAERLWINTBLN 343.017832141292 91.0533_50.5;107.0487_164.7;115.0356_51.6;119.0485_68.1;147.081_230.5;148.0801_45.0;217.0885_109.8;243.0903_263.5;253.0734_109.8;261.1011_74.7;269.1042_67.0;279.0897_537.9;280.092_131.7;297.0994_999.0;298.1046_103.2 15 40 672 672_CNP0055430 0.7449917018743276 0.5445083220702853 InChI=1S/C24H20N2O/c1-27-21-16-14-20(15-17-21)24(19-9-3-2-4-10-19)26-25-23-13-7-11-18-8-5-6-12-22(18)23/h2-17,25H,1H3 1061.0;348.0;1387.0;961.0;2037.0;1587.0;1684.0;708.0;1784.0;708.0;1324.0;1784.0;1684.0;1684.0;1584.0 2 91.0533:[c]1[c][c][c]c([c]1)[C];107.0487:[c]1[c][c][c][c]c1O[C];115.0356:[c]1[c][c][c]c([c]1)C([c])=[N];119.0485:[c]1[c]c([c][c]c1O[C])[C];147.081:[c]1[c]c([c][c]c1O[C])[C][c][c];148.0801:[c]1[c]c([c][c]c1O[C])C([c])=[N];217.0885:[c]1[c][c][c]c([c]1)C(c2[c][c][c][c][c]2)=N[N][c][c];243.0903:[c]1[c][c]c2[c][c][c]c(c2[c]1)[N]N=[C]c3[c][c][c][c][c]3;253.0734:[c]1[c][c]c2[c][c][c]c(c2[c]1)[N]N=C([c])c3[c][c][c][c][c]3;261.1011:[c]1[c][c]c2[c][c][c]c(c2[c]1)[N]N=[C]c3[c][c]c([c][c]3)[O];269.1042:[c]1[c][c][c]c([c]1)C([c][c])=N[N]c2[c][c][c]c3[c][c][c][c]c32;279.0897:[c]1[c][c]c2[c][c][c]c(c2[c]1)[N]N=C([c][c][c])c3[c][c][c][c][c]3;280.092:[c]1[c][c]c2[c][c][c]c(c2[c]1)[N]N=C([c][c][c])c3[c][c][c][c][c]3;297.0994:[c]1[c][c]c2[c][c][c]c(c2[c]1)[N]N=C([c][c][c])c3[c][c]c([c][c]3)[O];298.1046:[c]1[c][c]c2[c][c][c]c(c2[c]1)[N]N=C([c][c][c])c3[c][c]c([c][c]3)[O] 352.15756326 CNP0135476 C24H20N2O 91.0533:[C7H5+H]+H+;107.0487:[C7H7O]+;115.0356:[C8H5N]+;119.0485:[C8H7O]+;147.081:[C10H8O+2H]+H+;148.0801:[C9H7NO+2H]+H+;217.0885:[C15H10N2-H]+;243.0903:[C17H11N2]+;253.0734:[C18H11N2-2H]+;261.1011:[C17H12N2O]+H+;269.1042:[C19H14N2-H]+;279.0897:[C20H13N2-2H]+;280.092:[C20H13N2-H]+;297.0994:[C20H14N2O-H]+;298.1046:[C20H14N2O]+ UHFFFAOYSA PWHBXRDQMODTAL 343.017832141292 91.0533_50.5;107.0487_164.7;115.0356_51.6;119.0485_68.1;147.081_230.5;148.0801_45.0;217.0885_109.8;243.0903_263.5;253.0734_109.8;261.1011_74.7;269.1042_67.0;279.0897_537.9;280.092_131.7;297.0994_999.0;298.1046_103.2 15 40 672 672_CNP0135476 0.7449917018743276 0.5224184625222751 InChI=1S/C21H21FN2O2/c1-2-3-15-6-9-19(25)24-12-14-10-17(20(15)24)13-23(11-14)21(26)16-4-7-18(22)8-5-16/h2-9,14,17H,10-13H2,1H3 1549.0;1406.0;917.0;1244.0;1596.0;1570.0;1263.0;696.0;1201.0;1670.0;696.0;1306.0;1365.0;932.0;1001.0;1001.0 2 57.0694:[C]([C][C])[C];91.0533:[C]([C])=[C][c][c][C][C];107.0487:[C]([C])=[C][c][c][c]c=O;115.0356:[C]([C])=[C]c1[c][c][c]n[c]1;119.0485:[C]([C])=[C]c([c][c]c=O)[c];147.081:[C]([C])=[C]c([c][c]c=O)[c][C][C];148.0801:[C]([C])=[C]c1[c][c]c(n([C])[c]1)=O;163.1112:[c]1[c][c]c2[C][C][C]([C])[C]n2c1=O;189.0574:[c]1[c]c([c][c]c1F)C([N][C][C]([C])[c])=O;217.0885:[c]1[c][c]c2[C]3[C][C]([C]N([C]3)[C]=O)[C]n2c1=O;261.1011:[c]1[c]c([c][c]c1F)C([N][C][C]([C])[C]nc([c][c])=O)=O;269.1042:[c]1[c]c([c][c]c1F)C(N2[C][C]3[C][C]([C]2)c([c][C])n[C]3)=O;291.1076:[c]1[c]c([c][c][c]1)C(N2[C][C]3[C][C]([C]2)c4[c][c][c]c(n4[C]3)=O)=O;297.0994:[c]1[c]c([c][c]c1F)C([N][C][C]2[C][C]c3[c][c][c]c(n3[C]2)=O)=O;298.1046:[c]1[c]c([c][c]c1F)C([N][C][C]2[C][C]c3[c][c][c]c(n3[C]2)=O)=O;309.1169:[C](=[C])[c]c1[C]2[C][C]([C]N([C]2)C(c3[c][c]c([c][c]3)F)=O)[C]n1c=O 352.158706132 CNP0049834 C21H21FN2O2 57.0694:[C4H6+2H]+H+;91.0533:[C7H8-H]+;107.0487:[C7H7O]+;115.0356:[C8H7N-2H]+;119.0485:[C8H7O]+;147.081:[C10H10O]+H+;148.0801:[C9H9NO]+H+;163.1112:[C10H10NO+2H]+H+;189.0574:[C11H9FNO-H]+;217.0885:[C12H12N2O2]+H+;261.1011:[C14H13FN2O2]+H+;269.1042:[C16H15FN2O-H]+;291.1076:[C18H16N2O2-H]+;297.0994:[C17H14FN2O2]+;298.1046:[C17H14FN2O2]+H+;309.1169:[C18H16FN2O2-2H]+ UHFFFAOYSA VYJYBZIPEDJLIF 329.10212979600067 57.0694_53.8;91.0533_50.5;107.0487_164.7;115.0356_51.6;119.0485_68.1;147.081_230.5;148.0801_45.0;163.1112_90.0;189.0574_241.5;217.0885_109.8;261.1011_74.7;269.1042_67.0;291.1076_208.6;297.0994_999.0;298.1046_103.2;309.1169_64.8 16 40 672 672_CNP0049834 0.7399692516122065 0.5147879479220966 InChI=1S/C21H21FN2O2/c1-15-6-7-17-16(13-21(25)26-20(17)12-15)14-23-8-10-24(11-9-23)19-5-3-2-4-18(19)22/h2-7,12-13H,8-11,14H2,1H3 708.0;1158.0;708.0;958.0;1320.0;1113.0;1213.0;989.0;1729.0;1529.0;808.0;2044.0;1772.0;1672.0;1324.0 2 91.0533:[c]1[c]c([C])[c][c][c]1;107.0487:[c]1[c]c([C])[c]c([c]1)o;119.0485:[c]1[c]c([C])[c]c(c1[c])o;147.081:[c]1[c]c([C])[c]c(c1c([c])[C])o;148.0801:[c]1[c]c([C])[c]c(c1c([c])[C])o;163.1112:[c]1[c][c][c]c([c]1)N2[C][C][N][C][C]2;189.0574:[C]1[C]N([C][C][N]1)[C]c2[c]c(=O)o[c][c]2;217.0885:[C]1[C]N([C][C][N]1)[C]c2[c]c(=O)oc([c])c2[c];261.1011:[c]1[c][c]c(c([c]1)N2[C][C]N([C][C]2)[C][c][c]c(=O)o)F;269.1042:[c]1[c][c]c(c([c]1)N2[C][C]N([C][C]2)[C]c([c]c=O)[c][c])F;291.1076:[c]([c])[c][c]N1[C][C]N([C][C]1)[C]c2[c]c(=O)oc3[c][c][c][c]c23;297.0994:[c]1[c][c][c]c2c1c([c]c(=O)o2)[C]N3[C][C]N([C][C]3)[c]c([c])F;298.1046:[c]1[c][c]c(c([c]1)N2[C][C]N([C][C]2)[C]c3[c]c(=O)o[c]c3[c])F;307.0852:[c]1[c][c]c(c([c]1)[N][C][C][N][C]c2[c]c(=O)oc3[c][c][c][c]c23)F;309.1169:[c]1[c][c]c(c([c]1)[N][C][C][N][C]c2[c]c(=O)oc3[c][c][c][c]c23)F 352.158706132 CNP0023316 C21H21FN2O2 91.0533:[C7H6]+H+;107.0487:[C7H6O]+H+;119.0485:[C8H6O]+H+;147.081:[C10H9O+H]+H+;148.0801:[C10H9O+2H]+H+;163.1112:[C10H12N2+2H]+H+;189.0574:[C10H11N2O2-2H]+;217.0885:[C12H13N2O2]+;261.1011:[C14H15FN2O2-H]+;269.1042:[C16H15FN2O-H]+;291.1076:[C18H17N2O2-2H]+;297.0994:[C17H15FN2O2-H]+;298.1046:[C17H16FN2O2-H]+;307.0852:[C18H14FN2O2-2H]+;309.1169:[C18H14FN2O2]+ UHFFFAOYSA IGUAWSGLFFKKMN 324.2952196530592 91.0533_50.5;107.0487_164.7;119.0485_68.1;147.081_230.5;148.0801_45.0;163.1112_90.0;189.0574_241.5;217.0885_109.8;261.1011_74.7;269.1042_67.0;291.1076_208.6;297.0994_999.0;298.1046_103.2;307.0852_164.7;309.1169_64.8 15 40 672 672_CNP0023316 0.730979028506672 0.5147879479220966 InChI=1S/C21H21FN2O2/c1-15-6-7-20-17(12-15)16(13-21(25)26-20)14-23-8-10-24(11-9-23)19-5-3-2-4-18(19)22/h2-7,12-13H,8-11,14H2,1H3 708.0;1158.0;708.0;958.0;1320.0;1113.0;1213.0;989.0;1729.0;1529.0;808.0;2044.0;1772.0;1672.0;1324.0 2 91.0533:[c]1[c]c([C])[c][c][c]1;107.0487:[c]1[c]c([C])[c][c]c1o;119.0485:[c]1[c]c([C])[c]c([c])c1o;147.081:[c]1[c]c([C])[c]c(c([c])[C])c1o;148.0801:[c]1[c]c([C])[c]c(c([c])[C])c1o;163.1112:[c]1[c][c][c]c([c]1)N2[C][C][N][C][C]2;189.0574:[C]1[C]N([C][C][N]1)[C]c2[c]c(=O)o[c][c]2;217.0885:[C]1[C]N([C][C][N]1)[C]c2[c]c(=O)oc([c])c2[c];261.1011:[c]1[c][c]c(c([c]1)N2[C][C]N([C][C]2)[C][c][c]c(=O)o)F;269.1042:[c]1[c][c]c(c([c]1)N2[C][C]N([C][C]2)[C]c([c]c=O)[c][c])F;291.1076:[c]([c])[c][c]N1[C][C]N([C][C]1)[C]c2[c]c(=O)oc3[c][c][c][c]c23;297.0994:[c]1[c][c][c]c2c([c]c(=O)oc12)[C]N3[C][C]N([C][C]3)[c]c([c])F;298.1046:[c]1[c][c]c(c([c]1)N2[C][C]N([C][C]2)[C]c3[c]c(=O)oc([c])[c]3)F;307.0852:[c]1[c][c]c(c([c]1)[N][C][C][N][C]c2[c]c(=O)oc3[c][c][c][c]c23)F;309.1169:[c]1[c][c]c(c([c]1)[N][C][C][N][C]c2[c]c(=O)oc3[c][c][c][c]c23)F 352.158706132 CNP0089061 C21H21FN2O2 91.0533:[C7H6]+H+;107.0487:[C7H6O]+H+;119.0485:[C8H6O]+H+;147.081:[C10H9O+H]+H+;148.0801:[C10H9O+2H]+H+;163.1112:[C10H12N2+2H]+H+;189.0574:[C10H11N2O2-2H]+;217.0885:[C12H13N2O2]+;261.1011:[C14H15FN2O2-H]+;269.1042:[C16H15FN2O-H]+;291.1076:[C18H17N2O2-2H]+;297.0994:[C17H15FN2O2-H]+;298.1046:[C17H16FN2O2-H]+;307.0852:[C18H14FN2O2-2H]+;309.1169:[C18H14FN2O2]+ UHFFFAOYSA PGEABWSLDAFAIU 324.2952196530592 91.0533_50.5;107.0487_164.7;119.0485_68.1;147.081_230.5;148.0801_45.0;163.1112_90.0;189.0574_241.5;217.0885_109.8;261.1011_74.7;269.1042_67.0;291.1076_208.6;297.0994_999.0;298.1046_103.2;307.0852_164.7;309.1169_64.8 15 40 672 672_CNP0089061 0.7313659738866798 0.5086449636727554 InChI=1S/C21H21FN2O2/c1-15-2-7-19-16(13-21(25)26-20(19)12-15)14-23-8-10-24(11-9-23)18-5-3-17(22)4-6-18/h2-7,12-13H,8-11,14H2,1H3 708.0;1158.0;708.0;958.0;1320.0;1113.0;1213.0;989.0;1729.0;1529.0;808.0;2044.0;1772.0;1834.0;1324.0 2 91.0533:[c]1[c]c([C])[c][c][c]1;107.0487:[c]1[c]c([C])[c]c([c]1)o;119.0485:[c]1[c]c([C])[c]c(c1[c])o;147.081:[c]1[c]c([C])[c]c(c1c([c])[C])o;148.0801:[c]1[c]c([C])[c]c(c1c([c])[C])o;163.1112:[c]1[c][c][c][c]c1N2[C][C][N][C][C]2;189.0574:[C]1[C]N([C][C][N]1)[C]c2[c]c(=O)o[c][c]2;217.0885:[C]1[C]N([C][C][N]1)[C]c2[c]c(=O)oc([c])c2[c];261.1011:[c]1[c]c([c][c]c1N2[C][C]N([C][C]2)[C][c][c]c(=O)o)F;269.1042:[c]1[c]c([c][c]c1N2[C][C]N([C][C]2)[C]c([c]c=O)[c][c])F;291.1076:[c]([c])c([c])N1[C][C]N([C][C]1)[C]c2[c]c(=O)oc3[c][c][c][c]c23;297.0994:[c]1[c]c([c][c]c1[N][C][C][N][C]c2[c]c(=O)oc([c])c2[c][c])F;298.1046:[c]1[c]c([c][c]c1N2[C][C]N([C][C]2)[C]c3[c]c(=O)o[c]c3[c])F;307.0852:[c]1[c]c([c][c]c1[N][C][C][N][C]c2[c]c(=O)oc3[c][c][c][c]c23)F;309.1169:[c]1[c]c([c][c]c1[N][C][C][N][C]c2[c]c(=O)oc3[c][c][c][c]c23)F 352.158706132 CNP0055846 C21H21FN2O2 91.0533:[C7H6]+H+;107.0487:[C7H6O]+H+;119.0485:[C8H6O]+H+;147.081:[C10H9O+H]+H+;148.0801:[C10H9O+2H]+H+;163.1112:[C10H12N2+2H]+H+;189.0574:[C10H11N2O2-2H]+;217.0885:[C12H13N2O2]+;261.1011:[C14H15FN2O2-H]+;269.1042:[C16H15FN2O-H]+;291.1076:[C18H17N2O2-2H]+;297.0994:[C17H14FN2O2]+;298.1046:[C17H16FN2O2-H]+;307.0852:[C18H14FN2O2-2H]+;309.1169:[C18H14FN2O2]+ UHFFFAOYSA XXFZWKRWEKBLNI 320.425392407673 91.0533_50.5;107.0487_164.7;119.0485_68.1;147.081_230.5;148.0801_45.0;163.1112_90.0;189.0574_241.5;217.0885_109.8;261.1011_74.7;269.1042_67.0;291.1076_208.6;297.0994_999.0;298.1046_103.2;307.0852_164.7;309.1169_64.8 15 40 672 672_CNP0055846 0.7273949324597481 0.5086449636727554 InChI=1S/C21H21FN2O2/c1-15-2-7-20-19(12-15)16(13-21(25)26-20)14-23-8-10-24(11-9-23)18-5-3-17(22)4-6-18/h2-7,12-13H,8-11,14H2,1H3 708.0;1158.0;708.0;958.0;1320.0;1113.0;1213.0;989.0;1729.0;1529.0;808.0;2044.0;1772.0;1834.0;1324.0 2 91.0533:[c]1[c]c([C])[c][c][c]1;107.0487:[c]1[c]c([C])[c][c]c1o;119.0485:[c]1[c]c([C])[c]c([c])c1o;147.081:[c]1[c]c([C])[c]c(c([c])[C])c1o;148.0801:[c]1[c]c([C])[c]c(c([c])[C])c1o;163.1112:[c]1[c][c][c][c]c1N2[C][C][N][C][C]2;189.0574:[C]1[C]N([C][C][N]1)[C]c2[c]c(=O)o[c][c]2;217.0885:[C]1[C]N([C][C][N]1)[C]c2[c]c(=O)oc([c])c2[c];261.1011:[c]1[c]c([c][c]c1N2[C][C]N([C][C]2)[C][c][c]c(=O)o)F;269.1042:[c]1[c]c([c][c]c1N2[C][C]N([C][C]2)[C]c([c]c=O)[c][c])F;291.1076:[c]([c])c([c])N1[C][C]N([C][C]1)[C]c2[c]c(=O)oc3[c][c][c][c]c23;297.0994:[c]1[c]c([c][c]c1[N][C][C][N][C]c2[c]c(=O)oc([c][c])c2[c])F;298.1046:[c]1[c]c([c][c]c1N2[C][C]N([C][C]2)[C]c3[c]c(=O)oc([c])[c]3)F;307.0852:[c]1[c]c([c][c]c1[N][C][C][N][C]c2[c]c(=O)oc3[c][c][c][c]c23)F;309.1169:[c]1[c]c([c][c]c1[N][C][C][N][C]c2[c]c(=O)oc3[c][c][c][c]c23)F 352.158706132 CNP0388784 C21H21FN2O2 91.0533:[C7H6]+H+;107.0487:[C7H6O]+H+;119.0485:[C8H6O]+H+;147.081:[C10H9O+H]+H+;148.0801:[C10H9O+2H]+H+;163.1112:[C10H12N2+2H]+H+;189.0574:[C10H11N2O2-2H]+;217.0885:[C12H13N2O2]+;261.1011:[C14H15FN2O2-H]+;269.1042:[C16H15FN2O-H]+;291.1076:[C18H17N2O2-2H]+;297.0994:[C17H14FN2O2]+;298.1046:[C17H16FN2O2-H]+;307.0852:[C18H14FN2O2-2H]+;309.1169:[C18H14FN2O2]+ UHFFFAOYSA SKUQZIWFTPZQOO 320.425392407673 91.0533_50.5;107.0487_164.7;119.0485_68.1;147.081_230.5;148.0801_45.0;163.1112_90.0;189.0574_241.5;217.0885_109.8;261.1011_74.7;269.1042_67.0;291.1076_208.6;297.0994_999.0;298.1046_103.2;307.0852_164.7;309.1169_64.8 15 40 672 672_CNP0388784 0.727821676707242 0.5025436417179978 InChI=1S/C17H24N2O6/c1-10(20)18-9-14-17(23)16(22)13(25-14)7-15(21)19-8-11-3-5-12(24-2)6-4-11/h3-6,13-14,16-17,22-23H,7-9H2,1-2H3,(H,18,20)(H,19,21) 765.0;348.0;1772.0;753.0;1213.0;808.0;808.0;908.0;613.0;908.0;1572.0;1772.0;765.0;1324.0;1772.0;1672.0;1173.0 2 91.0533:[c]1[c]c([c][c][c]1)[C];107.0487:[c]1[c][c][c][c]c1O[C];115.0356:[C]1([C])[C]([C]([C]O1)[O])[O];119.0485:[C]([C]C(=[N])[O])([C][O])[O];147.081:C([C])(=N[C][C][C]([C][O])[O])[O];148.0801:[c]1[c]c([c][c][c]1)[C]N=C([C])[O];163.1112:[c]1[c]c([c][c]c1O[C])[C]N=[C][C];217.0885:C([C])(=N[C][C]1[C]([C]([C]([C][C][O])O1)[O])[O])[O];225.0757:[C]([C])=N[C][C]1[C]([C]([C]([C]C(=N[C])[O])O1)[O])[O];243.0903:[c][C]N=C([C][C]1[C]([C]([C]([C]N=[C][O])O1)[O])[O])[O];253.0734:[c]([c])[C]N=C([C][C]1[C]([C]([C]([C]N=[C][O])O1)[O])[O])[O];261.1011:[c]1[c]c([c][c][c]1)[C]N=C([C][C]2[C]([C]([C]([C])O2)[O])[O])[O];269.1042:C([C])(=N[C][C]1[C]([C]([C]([C]C(=N[C][c][c])[O])O1)[O])[O])[O];279.0897:[c][c]c([c])[C]N=C([C][C]1[C]([C]([C]([C]N=[C][O])O1)[O])[O])[O];280.092:[c][c]c([c])[C]N=C([C][C]1[C]([C]([C]([C]N=[C][O])O1)[O])[O])[O];291.1076:[c]1[c]c([c][c]c1[O])[C]N=C([C][C]2[C]([C]([C]([C][N])O2)[O])[O])[O];309.1169:[c]([c][c][C]N=C([C][C]1[C]([C]([C]([C]N=[C][O])O1)[O])[O])[O])[c]O[C] 352.16343648799995 CNP0062344 C17H24N2O6 91.0533:[C7H5+H]+H+;107.0487:[C7H7O]+;115.0356:[C5H8O3-H]+;119.0485:[C4H6NO3+2H]+H+;147.081:[C6H11NO3+H]+H+;148.0801:[C9H8NO+H]+H+;163.1112:[C10H10NO+2H]+H+;217.0885:[C9H15NO5]+;225.0757:[C10H15N2O4-2H]+;243.0903:[C10H14N2O5]+H+;253.0734:[C11H15N2O5-2H]+;261.1011:[C14H16NO4-H]+;269.1042:[C12H18N2O5-H]+;279.0897:[C13H17N2O5-2H]+;280.092:[C13H17N2O5-H]+;291.1076:[C14H17N2O5-2H]+;309.1169:[C14H19N2O6-2H]+ UHFFFAOYSA ZHOAWKHELVNVBB 316.5818106931462 91.0533_50.5;107.0487_164.7;115.0356_51.6;119.0485_68.1;147.081_230.5;148.0801_45.0;163.1112_90.0;217.0885_109.8;225.0757_84.5;243.0903_263.5;253.0734_109.8;261.1011_74.7;269.1042_67.0;279.0897_537.9;280.092_131.7;291.1076_208.6;309.1169_64.8 17 40 672 672_CNP0062344 0.7317280862651563 0.4168350825363759 InChI=1S/C17H24N2O6/c1-21-5-4-18-15-16(20)14(13-8-22-17(15)25-13)19-7-10-2-3-11-12(6-10)24-9-23-11/h2-3,6,13-20H,4-5,7-9H2,1H3 1125.0;1125.0;1784.0;1001.0;1025.0;1244.0;1416.0;1201.0;765.0;1629.0;1013.0;1013.0;1256.0 2 91.0533:[c]1[c]c([c][c][c]1)[C];107.0487:[c]1[c]c([c][c]c1[O])[C];115.0356:[C]1[C]O[C]([C][C][O])O1;119.0485:[c]1[c]c([c]c([c]1)O[C])[C];147.081:[C]1[C]O[C]([C]([C][O])[N][C])O1;148.0801:[c]1[c]c([c]c([c]1)O[C])[C][N][C];261.0796:[c]1[c]c([c]c2c1O[C]O2)[C][N][C][C]3[C]O[C]([C][N])O3;261.1011:[c]1[c]c([c]c2c1O[C]O2)[C][N][C]3[C]4[C]O[C]([C][C]3)O4;269.1042:[c]([c]c1[c]O[C]O1)[C][N][C]2[C]3[C]O[C]([C]([C]2[O])[N])O3;279.0897:[c]1[c]c([c]c2c1O[C]O2)[C][N][C]3[C]O[C]([C]([C]3[O])[N])[O];280.092:[c]1[c]c([c]c2c1O[C]O2)[C][N][C]3[C]O[C]([C]([C]3[O])[N])[O];291.1076:[c]1[c]c([c]c2c1O[C]O2)[C][N][C]3[C]O[C]([C]([C]3[O])[N][C])[O];309.1169:[C]([C][N][C]1[C]([C]([C]2[C]O[C]1O2)[N][C][c][c]c3[c]O[C]O3)[O])[O] 352.16343648799995 CNP0014893 C17H24N2O6 91.0533:[C7H5+H]+H+;107.0487:[C7H5O+H]+H+;115.0356:[C5H7O3]+;119.0485:[C8H7O]+;147.081:[C6H10NO3+2H]+H+;148.0801:[C9H9NO]+H+;261.0796:[C13H15N2O4-2H]+;261.1011:[C14H13NO4+H]+H+;269.1042:[C12H15N2O5+H]+H+;279.0897:[C13H15N2O5]+;280.092:[C13H15N2O5]+H+;291.1076:[C14H17N2O5-2H]+;309.1169:[C14H19N2O6-2H]+ UHFFFAOYSA YSCDXSVUBYJPNS 262.5889459842049 91.0533_50.5;107.0487_164.7;115.0356_51.6;119.0485_68.1;147.081_230.5;148.0801_45.0;261.0796_186.6;261.1011_74.7;269.1042_67.0;279.0897_537.9;280.092_131.7;291.1076_208.6;309.1169_64.8 13 40 672 672_CNP0014893 0.6870454475500336 0.3659293171382328 InChI=1S/C24H20N2O/c27-24-23-21(15-16-25(24)19-11-5-2-6-12-19)20-13-7-8-14-22(20)26(23)17-18-9-3-1-4-10-18/h1-14H,15-17H2 305.0;1001.0;1248.0;305.0;696.0;2167.0;1729.0;1977.0;1396.0;1877.0 2 91.0533:[c]1[c][c][c]c([c]1)[C];115.0356:[c]1[c][c]c2[c][c]nc2[c]1;148.0801:[c]1[c][c][c]c([c]1)N([C][C])[C]=O;207.0677:[c]1[c][c]c2c3[C][C]N([c][c])C(c3nc2[c]1)=O;217.0885:[c]1[c][c][c]c([c]1)[C]n2c3[c][c][c][c]c3[c]c2[C];243.0903:[c]1[c][c][c]c([c]1)N2[C][C]c3c4[c][c][c][c]c4nc3[C]2;261.1011:[c]1[c][c][c]c([c]1)N2[C][C]c3c4[c][c][c][c]c4nc3C2=O;269.1042:[c]1[c][c][c]c([c]1)N2[C][C]c3c4[c][c][c][c]c4n([C][c])c3[C]2;297.0994:[c]1[c][c][c]c([c]1)[N]C(c2[c]c3[c][c][c][c]c3n2[C]c([c][c])[c])=O;298.1046:[c]1[c][c][c]c([c]1)[N]C(c2[c]c3[c][c][c][c]c3n2[C]c([c][c])[c])=O 352.15756326 CNP0362908 C24H20N2O 91.0533:[C7H7]+;115.0356:[C8H4N]+H+;148.0801:[C9H9NO]+H+;207.0677:[C13H9N2O-2H]+;217.0885:[C16H11N]+;243.0903:[C17H13N2-2H]+;261.1011:[C17H13N2O]+;269.1042:[C19H15N2-2H]+;297.0994:[C20H14N2O-H]+;298.1046:[C20H14N2O]+ UHFFFAOYSA ZGOMTAVZEGLEKV 230.52040895253344 91.0533_50.5;115.0356_51.6;148.0801_45.0;207.0677_131.7;217.0885_109.8;243.0903_263.5;261.1011_74.7;269.1042_67.0;297.0994_999.0;298.1046_103.2 10 40 672 672_CNP0362908 0.6523138332391767 0.3603415262911172 InChI=1S/C24H20N2O/c1-17-16-22(20-14-8-9-15-21(20)25-17)26-24(27)23(18-10-4-2-5-11-18)19-12-6-3-7-13-19/h2-16,23H,1H3,(H,25,26,27) 696.0;1017.0;1144.0;653.0;1465.0;653.0;2167.0;2020.0;1672.0;1803.0;1572.0 2 91.0533:[c]1[c][c][c]c([c]1)[C];115.0356:[c]1[c][c][c]c([c]1)n[c][c];119.0485:[c]1[c][c][c]c([c]1)[C][C]=O;147.081:[c]1[c][c]c(c([c]1)n[c][C])c=[N];207.0677:[c]1[c][c][c]c([c]1)[C](c([c][c])[c][c])C(N=[c])=O;217.0885:[c]1[c][c][c]c([c]1)[C](c2[c][c][c][c][c]2)[C]N=c[c];261.1011:[c]1[c][c][c]c([c]1)[C](c2[c][c][c][c][c]2)C(N=c[c][c][C])=O;269.1042:[c]1[c][c][c]c([c]1)[C]([c])[C]N=c2[c]c([C])nc3[c][c][c][c]c32;297.0994:[c]1[c][c][c]c([c]1)[C]([c][c][c])C(N=c2[c][c]nc3[c][c][c][c]c32)=O;298.1046:[c]1[c][c][c]c([c]1)[C]([c][c][c])C(N=c2[c][c]nc3[c][c][c][c]c32)=O;309.1169:[c]1[c][c][c]c([c]1)[C](c2[c][c][c][c][c]2)C(N=c([c])c3[c][c][c][c][c]3)=O 352.15756326 CNP0057851 C24H20N2O 91.0533:[C7H6]+H+;115.0356:[C8H6N-H]+;119.0485:[C8H6O]+H+;147.081:[C9H8N2+2H]+H+;207.0677:[C14H10NO-H]+;217.0885:[C16H12N-H]+;261.1011:[C18H15NO]+;269.1042:[C19H15N2-2H]+;297.0994:[C20H14N2O-H]+;298.1046:[C20H14N2O]+;309.1169:[C22H16NO-H]+ UHFFFAOYSA IJNOEHOYRILIST 227.000330700012 91.0533_50.5;115.0356_51.6;119.0485_68.1;147.081_230.5;207.0677_131.7;217.0885_109.8;261.1011_74.7;269.1042_67.0;297.0994_999.0;298.1046_103.2;309.1169_64.8 11 40 672 672_CNP0057851 0.6419864355046728 0.3354752898504495 InChI=1S/C16H33I/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h2-16H2,1H3 348.0;348.0;448.0 2 57.0694:[C]([C])[C][C];297.0994:[C]([C])[C][C][C][C][C][C][C][C][C][C]I;309.1169:[C]([C])[C][C][C][C][C][C][C][C][C][C][C]I 352.162699056 CNP0086206 C16H33I 57.0694:[C4H9]+;297.0994:[C12H24I+H]+H+;309.1169:[C13H26I]+ UHFFFAOYSA KMWHQYDMBYABKL 211.33562518190303 57.0694_53.8;297.0994_999.0;309.1169_64.8 3 40 672 672_CNP0086206 0.6156535207011996 1.0 InChI=1S/C16H24O6/c17-11(4-2-1-3-5-15(19)20)14-8-6-10-13(22-14)9-7-12(18)16(10)21/h11-12,14,17-18H,1-9H2,(H,19,20) 448.0;696.0;796.0;1156.0;1044.0;348.0;448.0;708.0;348.0 2 139.1102:[C]([C][C][C])[C][C]([C][C][C])[O];169.0482:[C]1[C]C(=[C]O[C]1[C][O])C([C][O])=O;197.0786:[C]1[C]C2=C([C][C][C](C2=O)[O])O[C]1[C][O];199.0997:[C]1[C]C2=C([C][C][C](C2=O)[O])O[C]1[C][O];203.1279:[C]([C][C][C]C(=O)[O])[C][C]([C]([C][C])[O])[O];267.1628:[C]([C][C][C])[C][C]([C]1[C][C]C2=C([C][C][C](C2=O)[O])O1)[O];268.1663:[C]([C][C][C])[C][C]([C]1[C][C]C2=C([C][C][C](C2=O)[O])O1)[O];285.1735:[C]([C][C][C]C(=O)[O])[C][C]([C]1[C][C][C]=C([C][C][C][O])O1)[O];286.1766:[C]([C][C][C]C(=O)[O])[C][C]([C]1[C][C][C]=C([C][C][C][O])O1)[O] 312.157288488 CNP0355357 C16H24O6 139.1102:[C9H16O-H]+;169.0482:[C8H9O4]+;197.0786:[C10H13O4]+;199.0997:[C10H13O4+H]+H+;203.1279:[C10H18O4]+H+;267.1628:[C15H22O4]+H+;268.1663:[C15H22O4+H]+H+;285.1735:[C15H24O5]+H+;286.1766:[C15H24O5+H]+H+ UHFFFAOYSA SDEMLABHEIGMCS 236.24818898427344 139.1102_11.1;169.0482_26.5;197.0786_14.0;199.0997_12.2;203.1279_20.3;267.1628_207.9;268.1663_24.0;285.1735_378.0;286.1766_24.0 9 25 1313 1313_CNP0355357 1.0 0.9759101978340696 InChI=1S/C16H24O6/c1-9(6-8-12(17)18)5-7-11-10(2)13(19)15(21-3)16(22-4)14(11)20/h5,10-11,14,20H,6-8H2,1-4H3,(H,17,18) 448.0;796.0;696.0;796.0;1044.0;1044.0;796.0;960.0;348.0;348.0 2 83.0854:[C][C]=C([C])[C][C];109.1006:[C]([C]=C([C])[C])[C][C][C];139.1102:[C]([C]=C([C])[C])[C]([C][C])[C][O];169.0482:[C]1[C]C(C(=C([C]1[O])O[C])O[C])=O;197.0786:[C]([C])[C]1[C]C(C(=C([C]1[O])O[C])O[C])=O;199.0997:[C]1([C])[C]([C])[C](C(=C(C1=O)O[C])O[C])[O];267.1628:[C]([C]=C([C])[C][C])[C]1[C]([C])C(C(=C([C]1[O])O[C])O[C])=O;268.1663:[C]([C]=C([C])[C][C])[C]1[C]([C])C(C(=C([C]1[O])O[C])O[C])=O;285.1735:[C]([C]=C([C])[C][C]C(=O)[O])[C]([C][C])[C](C(=[C]O[C])O[C])[O];286.1766:[C]([C]=C([C])[C][C]C(=O)[O])[C]([C][C])[C](C(=[C]O[C])O[C])[O] 312.157288488 CNP0248875 C16H24O6 83.0854:[C6H9+H]+H+;109.1006:[C8H13]+;139.1102:[C9H15O]+;169.0482:[C8H10O4-H]+;197.0786:[C10H13O4]+;199.0997:[C10H15O4]+;267.1628:[C15H22O4]+H+;268.1663:[C15H22O4+H]+H+;285.1735:[C15H24O5]+H+;286.1766:[C15H24O5+H]+H+ UHFFFAOYSA GKFZOBSHUPRJJQ 230.55701684958296 83.0854_37.8;109.1006_18.1;139.1102_11.1;169.0482_26.5;197.0786_14.0;199.0997_12.2;267.1628_207.9;268.1663_24.0;285.1735_378.0;286.1766_24.0 10 25 1313 1313_CNP0248875 0.9851581776349977 0.9512132413149784 InChI=1S/C16H24O6/c1-9(2)11-4-5-16(20,8-21-3)13-12(11)6-10(14(17)18)7-22-15(13)19/h6,9,11-13,20H,4-5,7-8H2,1-3H3,(H,17,18) 448.0;796.0;708.0;808.0;1492.0;1044.0;1144.0;1044.0;1044.0;348.0 2 83.0854:[C][C][C][C]([C])[C];109.1006:[C][C][C]([C]([C])[C])[C][C];139.1102:[C]1[C][C]([C]([C])[C])[C][C][C]1[O];169.0482:C1(=[C][C]([C])[C]C(=O)O[C]1)C(=O)[O];197.0786:[C]1=[C][C][C](C(=O)O[C]1)C([C])([C]O[C])[O];199.0997:[C]1[C][C][C][C](C(=O)O[C])C1([C]O[C])[O];267.1628:[C]1[C][C]([C]([C])[C])[C]2[C]=[C][C]OC([C]2C1([C]O[C])[O])=O;268.1663:[C]1[C][C]([C]([C])[C])[C]2[C]=[C][C]OC([C]2C1([C]O[C])[O])=O;285.1735:[C]1[C][C]([C]([C])[C])[C]([C]=C([C][O])C(=O)[O])[C]C1([C]O[C])[O];286.1766:[C]1[C][C]([C]([C])[C])[C]([C]=C([C][O])C(=O)[O])[C]C1([C]O[C])[O] 312.157288488 CNP0354809 C16H24O6 83.0854:[C6H12-H]+;109.1006:[C8H14-H]+;139.1102:[C9H15O]+;169.0482:[C8H7O4+H]+H+;197.0786:[C10H12O4]+H+;199.0997:[C10H15O4]+;267.1628:[C15H22O4]+H+;268.1663:[C15H22O4+H]+H+;285.1735:[C15H24O5]+H+;286.1766:[C15H24O5+H]+H+ UHFFFAOYSA GDHHKCMRHUSLJA 224.7224055985243 83.0854_37.8;109.1006_18.1;139.1102_11.1;169.0482_26.5;197.0786_14.0;199.0997_12.2;267.1628_207.9;268.1663_24.0;285.1735_378.0;286.1766_24.0 10 25 1313 1313_CNP0354809 0.9794583550341424 0.836493327894098 InChI=1S/C16H24O6/c1-15-5-3-6-16(19-9-20-22-16)13(15)12-10(4-7-15)11(8-18-2)14(17)21-12/h10-13H,3-9H2,1-2H3 606.0;1044.0;708.0;808.0;1416.0;1202.0;1404.0;506.0 2 83.0854:[C]([C])[C]([C])[C][C];109.1006:[C]1[C][C][C][C]C1([C])[C];139.1102:[C]1[C][C][C]([C]C1([C])[C][C])[O];199.0997:[C]([C])C1([C]([C][O])C([C])([C])[C])O[C]OO1;267.1628:[C]1[C][C][C]([C]2[C]3[C]([C][C]C12[C])[C]([C]O[C])C(=O)O3)[O];268.1663:[C]1[C][C][C]([C]2[C]3[C]([C][C]C12[C])[C]([C]O[C])C(=O)O3)[O];285.1735:[C]1[C][C]C2([C]3[C]([C]([C][C]C13[C])[C][C]O[C])[O])O[C]OO2;286.1766:[C]1[C][C]C2([C]3[C]([C]([C][C]C13[C])[C][C]O[C])[O])O[C]OO2 312.157288488 CNP0078132 C16H24O6 83.0854:[C6H11]+;109.1006:[C8H12]+H+;139.1102:[C9H14O]+H+;199.0997:[C10H15O4]+;267.1628:[C15H22O4]+H+;268.1663:[C15H22O4+H]+H+;285.1735:[C15H24O5]+H+;286.1766:[C15H24O5+H]+H+ UHFFFAOYSA UFWMHWUUKNSLOE 197.62003381240868 83.0854_37.8;109.1006_18.1;139.1102_11.1;199.0997_12.2;267.1628_207.9;268.1663_24.0;285.1735_378.0;286.1766_24.0 8 25 1313 1313_CNP0078132 0.9144555269795503 0.8245747931737928 InChI=1S/C17H20N4O2/c1-3-7-13-18-14-15(19-17(23)20(2)16(14)22)21(13)11-10-12-8-5-4-6-9-12/h4-6,8-9H,3,7,10-11H2,1-2H3,(H,19,23) 1113.0;653.0;753.0;2344.0;1731.0;2550.0;958.0;1409.0;1934.0;1013.0 2 120.9803:[c]1c(c(nc(n1)[O])=O)[n];169.1061:[C]([C])[C][c]n[c]c(n([C])[c][O])=O;197.0786:[c]1[c][c][c]c([c]1)[C][C]n2[c]nc([c]2)c=O;199.0997:[c]1[c][c][c]c([c]1)[C][C]n2c([C])n[c]c2[n];203.1279:[C]([C])[C]c1nc([c]n1[C][C][c][c][c])c=O;267.1628:[C]([C])[C]c1n[c]c(n[c]n[C])n1[C][C]c2[c][c][c][c][c]2;268.1663:[C]([C])[C]c1n[c]c(n[c]n[C])n1[C][C]c2[c][c][c][c][c]2;285.1735:[C]([C])[C]c1n[c]c(nc(n[C])[O])n1[C][C]c2[c][c][c][c][c]2;286.1766:[C]([C])[C]c1n[c]c(nc(n[C])[O])n1[C][C]c2[c][c][c][c][c]2;287.1778:[C]([C])[C][c]n([C][C]c1[c][c][c][c][c]1)[c][c]c(n([C])[c][O])=O 312.15862588 CNP0354650 C17H20N4O2 120.9803:[C4HN3O2-2H]+;169.1061:[C8H11N2O2+H]+H+;197.0786:[C12H9N2O]+;199.0997:[C12H11N3+H]+H+;203.1279:[C12H13N2O+H]+H+;267.1628:[C16H18N4]+H+;268.1663:[C16H18N4+H]+H+;285.1735:[C16H20N4O]+H+;286.1766:[C16H20N4O+H]+H+;287.1778:[C17H20N2O2+2H]+H+ UHFFFAOYSA IOAYQPDXMFCMDC 194.8043015693904 120.9803_15.9;169.1061_11.1;197.0786_14.0;199.0997_12.2;203.1279_20.3;267.1628_207.9;268.1663_24.0;285.1735_378.0;286.1766_24.0;287.1778_11.3 10 25 1313 1313_CNP0354650 0.9147809434609493 0.8234147874810943 InChI=1S/C16H24O6/c1-6-9-8(17)5-14(3,19)16-11(10(9)21-13(6)18)15(4,20)7(2)12(16)22-16/h6-12,17,19-20H,5H2,1-4H3 708.0;708.0;808.0;1244.0;1244.0;1044.0;1492.0;808.0 2 169.0482:[C]([C][C]([C])[O])([C]1[C]C(=O)O[C]1)[O];197.0786:[C]([C]C([C])(C12[C]C([C])([C][C]1O2)[O])[O])[O];199.0997:[C]([C]C([C])(C12[C]C([C])([C][C]1O2)[O])[O])[O];203.1279:[C]([C])([C]1[C](C([C])([C][C][O])[O])O1)[C]([C])[O];267.1628:[C]([C])[C]1[C]([C]C([C])(C23[C]([C]1)C([C])([C]([C])[C]2O3)[O])[O])[O];268.1663:[C]([C])[C]1[C]([C]C([C])(C23[C]([C]1)C([C])([C]([C])[C]2O3)[O])[O])[O];285.1735:[C]([C])[C]1[C]([C]C([C])(C23[C]([C]1[O])C([C])([C]([C])[C]2O3)[O])[O])[O];286.1766:[C]([C])[C]1[C]([C]C([C])(C23[C]([C]1[O])C([C])([C]([C])[C]2O3)[O])[O])[O] 312.157288488 CNP0355347 C16H24O6 169.0482:[C8H11O4-2H]+;197.0786:[C10H15O4-2H]+;199.0997:[C10H15O4]+;203.1279:[C10H17O4+H]+H+;267.1628:[C15H24O4-H]+;268.1663:[C15H24O4]+;285.1735:[C15H24O5]+H+;286.1766:[C15H24O5+H]+H+ UHFFFAOYSA KSTMSIZFPTTZJM 194.53025232527887 169.0482_26.5;197.0786_14.0;199.0997_12.2;203.1279_20.3;267.1628_207.9;268.1663_24.0;285.1735_378.0;286.1766_24.0 8 25 1313 1313_CNP0355347 0.9118945852916949 0.8201776584306155 InChI=1S/C16H24O6/c1-11-3-5-13(17)8-10-16(20)22-12(2)4-6-14(18)7-9-15(19)21-11/h7,9,11-12,14,18H,3-6,8,10H2,1-2H3 708.0;1432.0;696.0;796.0;1044.0;796.0;696.0;808.0 2 83.0854:[C]([C][C][C])[C][C];169.0482:[C]([C][C]OC([C]=[C][C][O])=O)[C]=O;197.0786:[C]([C][C]([C])OC([C]=[C][C]([C])[O])=O)[C]=O;199.0997:[C]([C][C]([C])OC([C]=[C][C]([C])[O])=O)[C]=O;267.1628:[C]([C][C][C])C([C][C]C(=O)O[C]([C])[C][C][C]([C]=[C])[O])=O;268.1663:[C]([C][C][C])C([C][C]C(=O)O[C]([C])[C][C][C]([C]=[C])[O])=O;285.1735:[C][C][C]([C])OC([C]=[C][C]([C][C][C]([C])OC([C][C])=O)[O])=O;286.1766:[C][C][C]([C])OC([C]=[C][C]([C][C][C]([C])OC([C][C])=O)[O])=O 312.157288488 CNP0229674 C16H24O6 83.0854:[C6H9+H]+H+;169.0482:[C8H9O4]+;197.0786:[C10H14O4-H]+;199.0997:[C10H14O4]+H+;267.1628:[C15H24O4-H]+;268.1663:[C15H24O4]+;285.1735:[C15H24O5]+H+;286.1766:[C15H24O5+H]+H+ UHFFFAOYSA WCNKBOWCFNTFNP 193.76548644959493 83.0854_37.8;169.0482_26.5;197.0786_14.0;199.0997_12.2;267.1628_207.9;268.1663_24.0;285.1735_378.0;286.1766_24.0 8 25 1313 1313_CNP0229674 0.9108031682992929 0.8182344885289081 InChI=1S/C16H24O6/c1-11-6-7-13(17)8-9-16(20)22-12(2)10-14(18)4-3-5-15(19)21-11/h3,5,8-9,11-14,17-18H,4,6-7,10H2,1-2H3 708.0;1432.0;708.0;808.0;1268.0;1056.0;972.0;796.0;808.0 2 83.0854:[C]([C])[C][C][C][C];92.9879:[C]([C]=[C]C(=O)[O])[C];169.0482:[C]([C][C]O[C]=O)[C]([C]=[C][C]=O)[O];197.0786:[C]([C][C]([C])OC([C])=O)[C]([C]=[C][C]=O)[O];199.0997:[C](=[C][C]([C])[O])C(=O)O[C]([C])[C][C]([C])[O];267.1628:[C]([C]=[C])[C]([C][C]([C])OC([C]=[C][C]([C][C][C][C])[O])=O)[O];268.1663:[C]([C]=[C])[C]([C][C]([C])OC([C]=[C][C]([C][C][C][C])[O])=O)[O];285.1735:[C]([C]=[C])[C]([C][C]([C])OC([C]=[C][C]([C][C][C]([C])[O])[O])=O)[O];286.1766:[C]([C]=[C])[C]([C][C]([C])OC([C]=[C][C]([C][C][C]([C])[O])[O])=O)[O] 312.157288488 CNP0288221 C16H24O6 83.0854:[C6H9+H]+H+;92.9879:[C5H3O2-2H]+;169.0482:[C8H9O4]+;197.0786:[C10H13O4]+;199.0997:[C10H16O4-H]+;267.1628:[C15H24O4-H]+;268.1663:[C15H24O4]+;285.1735:[C15H24O5]+H+;286.1766:[C15H24O5+H]+H+ UHFFFAOYSA PSCNDCPGXQLFJQ 193.3064160794278 83.0854_37.8;92.9879_15.9;169.0482_26.5;197.0786_14.0;199.0997_12.2;267.1628_207.9;268.1663_24.0;285.1735_378.0;286.1766_24.0 9 25 1313 1313_CNP0288221 0.9083787179010727 0.8126209576684631 InChI=1S/C16H24O6/c1-11-3-5-13(17)8-10-16(20)22-12(2)4-6-14(18)7-9-15(19)21-11/h7-14,17-18H,3-6H2,1-2H3 708.0;1432.0;708.0;808.0;1056.0;972.0;796.0;808.0 2 83.0854:[C]([C][C][C])[C][C];169.0482:[C]([C][C]O[C]=O)[C]([C]=[C][C]=O)[O];197.0786:[C]([C][C]([C])OC([C])=O)[C]([C]=[C][C]=O)[O];199.0997:[C]([C][C]([C])OC([C]=[C][C]([C])[O])=O)[C][O];267.1628:[C]([C][C][C])[C]([C]=[C]C(=O)O[C]([C])[C][C][C]([C]=[C])[O])[O];268.1663:[C]([C][C][C])[C]([C]=[C]C(=O)O[C]([C])[C][C][C]([C]=[C])[O])[O];285.1735:[C]([C][C]([C])[O])[C]([C]=[C]C(=O)O[C]([C])[C][C][C]([C]=[C])[O])[O];286.1766:[C]([C][C]([C])[O])[C]([C]=[C]C(=O)O[C]([C])[C][C][C]([C]=[C])[O])[O] 312.157288488 CNP0280866 C16H24O6 83.0854:[C6H9+H]+H+;169.0482:[C8H9O4]+;197.0786:[C10H13O4]+;199.0997:[C10H16O4-H]+;267.1628:[C15H24O4-H]+;268.1663:[C15H24O4]+;285.1735:[C15H24O5]+H+;286.1766:[C15H24O5+H]+H+ UHFFFAOYSA RBQNDQOKFICJGL 191.98022957984037 83.0854_37.8;169.0482_26.5;197.0786_14.0;199.0997_12.2;267.1628_207.9;268.1663_24.0;285.1735_378.0;286.1766_24.0 8 25 1313 1313_CNP0280866 0.9041984442034767 0.7887320274655846 InChI=1S/C16H24O6/c1-8(2)13-12(22-16(20)9(3)4)6-11(7-17)14(19)15(13)21-10(5)18/h6,8-9,12-13,15,17H,7H2,1-5H3 1156.0;1320.0;696.0;796.0;1539.0;1044.0;820.0;720.0;1056.0 2 83.0854:[C]([C])([C])[C][C][C];139.1102:[C]([C])([C])[C][C]O[C][C]([C])[C];169.0482:[C]([C])C(=O)O[C][C]=C([C][O])[C]=O;197.0786:[C]([C])([C])[C]1[C]([C]=C([C][O])C([C]1[O])=O)[O];199.0997:[C]([C])([C])[C]1[C]([C]=C([C][O])C([C]1[O])=O)[O];267.1628:[C]([C])([C])[C]([C]([C]=[C][C])OC([C]([C])[C])=O)[C]OC([C])=O;268.1663:[C]([C])([C])[C]([C]([C]=[C][C])OC([C]([C])[C])=O)[C]OC([C])=O;285.1735:[C]([C])([C])[C]([C]([C]=[C][C][O])OC([C]([C])[C])=O)[C]OC([C])=O;286.1766:[C]([C])([C])[C]([C]([C]=[C][C][O])OC([C]([C])[C])=O)[C]OC([C])=O 312.157288488 CNP0160364 C16H24O6 83.0854:[C6H10]+H+;139.1102:[C9H16O-H]+;169.0482:[C8H9O4]+;197.0786:[C10H14O4-H]+;199.0997:[C10H14O4]+H+;267.1628:[C15H22O4]+H+;268.1663:[C15H22O4+H]+H+;285.1735:[C15H24O5]+H+;286.1766:[C15H24O5+H]+H+ UHFFFAOYSA XHIGYYWWYOMSLV 186.33651308263856 83.0854_37.8;139.1102_11.1;169.0482_26.5;197.0786_14.0;199.0997_12.2;267.1628_207.9;268.1663_24.0;285.1735_378.0;286.1766_24.0 9 25 1313 1313_CNP0160364 0.8952778025296684 0.7873365918823948 InChI=1S/C16H24O6/c1-14(2)6-9(17)8-5-10-16(20,13(18)12(8)22-14)7-11(21-10)15(3,4)19/h10-11,13,18-20H,5-7H2,1-4H3 1156.0;696.0;796.0;1056.0;1056.0;1156.0;1856.0;1056.0 2 169.0482:[C]=1[C][C]2C([C][C]O2)([C](C1[O])[O])[O];197.0786:[C]=1[C][C]2C([C][C]([C]([C])[O])O2)([C]([C]1)[O])[O];199.0997:[C]=1[C][C]2C([C][C]([C]([C])[O])O2)([C]([C]1)[O])[O];203.1279:[C][C][C]1C([C][C](C([C])([C])[O])O1)([C][O])[O];267.1628:[C]=1[C][C]2C([C][C](C([C])([C])[O])O2)([C]C1OC([C])([C])[C])[O];268.1663:[C]=1[C][C]2C([C][C](C([C])([C])[O])O2)([C]C1OC([C])([C])[C])[O];285.1735:[C]=1[C][C]2C([C][C](C([C])([C])[O])O2)([C](C1OC([C])([C])[C])[O])[O];286.1766:[C]=1[C][C]2C([C][C](C([C])([C])[O])O2)([C](C1OC([C])([C])[C])[O])[O] 312.157288488 CNP0192155 C16H24O6 169.0482:[C8H9O4]+;197.0786:[C10H13O4]+;199.0997:[C10H13O4+H]+H+;203.1279:[C10H16O4+2H]+H+;267.1628:[C15H22O4]+H+;268.1663:[C15H22O4+H]+H+;285.1735:[C15H24O5]+H+;286.1766:[C15H24O5+H]+H+ UHFFFAOYSA KHFKITMXZQEMRU 186.0068439532658 169.0482_26.5;197.0786_14.0;199.0997_12.2;203.1279_20.3;267.1628_207.9;268.1663_24.0;285.1735_378.0;286.1766_24.0 8 25 1313 1313_CNP0192155 0.8961668834521476 0.7785789221144752 InChI=1S/C16H24O6/c1-10(8-17)4-5-12-14(2,22-12)16(19)13(20-3)11(18)6-7-15(16)9-21-15/h4,12-13,17,19H,5-9H2,1-3H3 1156.0;1268.0;696.0;796.0;1244.0;808.0;708.0;1056.0 2 83.0854:[C]([C]=C([C])[C])[C];169.0482:[C]1([C])C([C])([C]([C]([C]=O)O[C])[O])O1;197.0786:[C]1[C]C([C](C([C][C])(C12[C]O2)[O])O[C])=O;199.0997:[C]1[C]C([C](C([C][C])(C12[C]O2)[O])O[C])=O;267.1628:[C]([C]=C([C])[C])[C]1C([C])(C([C]O[C])(C2([C][C])[C]O2)[O])O1;268.1663:[C]([C]=C([C])[C])[C]1C([C])(C([C]O[C])(C2([C][C])[C]O2)[O])O1;285.1735:[C]([C]=C([C])[C][O])[C]1C([C])(C([C]O[C])(C2([C][C])[C]O2)[O])O1;286.1766:[C]([C]=C([C])[C][O])[C]1C([C])(C([C]O[C])(C2([C][C])[C]O2)[O])O1 312.157288488 CNP0253188 C16H24O6 83.0854:[C6H8+2H]+H+;169.0482:[C8H11O4-2H]+;197.0786:[C10H14O4-H]+;199.0997:[C10H14O4]+H+;267.1628:[C15H22O4]+H+;268.1663:[C15H22O4+H]+H+;285.1735:[C15H24O5]+H+;286.1766:[C15H24O5+H]+H+ UHFFFAOYSA DHZSMWTYZOKPSK 183.93786033087244 83.0854_37.8;169.0482_26.5;197.0786_14.0;199.0997_12.2;267.1628_207.9;268.1663_24.0;285.1735_378.0;286.1766_24.0 8 25 1313 1313_CNP0253188 0.8937084419607957 0.7733352551447565 InChI=1S/C16H24O6/c1-14(2,20)5-6-16(21)8-10-11(12(18)13(16)19)9(17)7-15(3,4)22-10/h5-6,12-13,18-21H,7-8H2,1-4H3 1156.0;696.0;796.0;1044.0;796.0;696.0;1056.0 2 169.0482:C1([C][C]([C])O[C]=C1[C]([C][O])[O])=O;197.0786:C1([C]C([C])([C])OC([C])=C1[C]([C][O])[O])=O;199.0997:C1([C]C([C])([C])OC([C])=C1[C]([C][O])[O])=O;267.1628:[C](=[C]C([C])([C])[O])C1([C]C(=[C][C][C]1[O])OC([C])([C])[C])[O];268.1663:[C](=[C]C([C])([C])[O])C1([C]C(=[C][C][C]1[O])OC([C])([C])[C])[O];285.1735:[C](=[C]C([C])([C])[O])C1([C]C(=[C][C]([C]1[O])[O])OC([C])([C])[C])[O];286.1766:[C](=[C]C([C])([C])[O])C1([C]C(=[C][C]([C]1[O])[O])OC([C])([C])[C])[O] 312.15728848799995 CNP0094410 C16H24O6 169.0482:[C8H9O4]+;197.0786:[C10H14O4-H]+;199.0997:[C10H14O4]+H+;267.1628:[C15H22O4]+H+;268.1663:[C15H22O4+H]+H+;285.1735:[C15H24O5]+H+;286.1766:[C15H24O5+H]+H+ UHFFFAOYSA KPKVAUACKDHOFR 182.69905350563977 169.0482_26.5;197.0786_14.0;199.0997_12.2;267.1628_207.9;268.1663_24.0;285.1735_378.0;286.1766_24.0 7 25 1313 1313_CNP0094410 0.8886841210709575 0.7509994733574665 InChI=1S/C17H20N4O2/c22-17-12-23-15-10-20(11-16-18-6-7-19-16)9-14(15)21(17)8-13-4-2-1-3-5-13/h1-7,14-15H,8-12H2,(H,18,19) 1551.0;653.0;753.0;2090.0;696.0;1530.0;958.0;1451.0 2 139.1102:[C]1[C]N([C][C]1)[C]c([n])n[c];169.1061:[C]12[C]N([C][C]1O[C]C(N2[C])=O)[C];199.0997:[c]1[c][c][c]c([c]1)[C]N([C]([C])[C][C])C([C])=O;203.1279:[c]1[c][c][c]c([c]1)[C][N][C]2[C][N][C][C]2O[C];267.1628:[c]1[c][c][c]c([c]1)[C]N([C]2[C]N([C][C]2)[C]c3n[c][c]n3)[C];268.1663:[c]1[c][c][c]c([c]1)[C]N([C]2[C]N([C][C]2)[C]c3n[c][c]n3)[C];285.1735:[c]1[c][c][c]c([c]1)[C][N][C]2[C]N([C][C]2O[C])[C]c3n[c][c]n3;286.1766:[c]1[c][c][c]c([c]1)[C][N][C]2[C]N([C][C]2O[C])[C]c3n[c][c]n3 312.15862588 CNP0416114 C17H20N4O2 139.1102:[C7H10N3+2H]+H+;169.1061:[C8H12N2O2]+H+;199.0997:[C13H15NO-2H]+;203.1279:[C12H15N2O]+;267.1628:[C16H18N4]+H+;268.1663:[C16H18N4+H]+H+;285.1735:[C16H20N4O]+H+;286.1766:[C16H20N4O+H]+H+ UHFFFAOYSA JBYUWGOHKWGFHP 177.4222655088446 139.1102_11.1;169.1061_11.1;199.0997_12.2;203.1279_20.3;267.1628_207.9;268.1663_24.0;285.1735_378.0;286.1766_24.0 8 25 1313 1313_CNP0416114 0.8759866310081096 0.7013555495535679 InChI=1S/C17H20N4O2/c1-23-12-4-5-14-13(10-12)15-16(19-14)17(22)21(11-18-15)9-8-20-6-2-3-7-20/h4-5,10-11,19H,2-3,6-9H2,1H3 653.0;753.0;610.0;970.0;1877.0;1303.0 2 139.1102:[C]1[C][C]N([C]1)[C][C]n[c][n];169.0482:[c]1[c][c][c]c2c1nc(c2n[c])c=O;203.1279:[C]1[C][C]N([C]1)[C][C]n[c]nc2[c][c]n[c]2;267.1628:[C]1[C][C]N([C]1)[C][C]n2[c]nc3c4[c][c][c][c]c4nc3[c]2;285.1735:[C]1[C][C]N([C]1)[C][C]n[c]nc2c3[c]c([c][c]c3n[c]2)O[C];286.1766:[C]1[C][C]N([C]1)[C][C]n[c]nc2c3[c]c([c][c]c3n[c]2)O[C] 312.15862588 CNP0152364 C17H20N4O2 139.1102:[C7H13N3]+;169.0482:[C10H4N2O]+H+;203.1279:[C11H14N4]+H+;267.1628:[C16H16N4+2H]+H+;285.1735:[C16H20N4O]+H+;286.1766:[C16H20N4O+H]+H+ UHFFFAOYSA OJHHOSXQMOTTSK 165.69397841610026 139.1102_11.1;169.0482_26.5;203.1279_20.3;267.1628_207.9;285.1735_378.0;286.1766_24.0 6 25 1313 1313_CNP0152364 0.8571662722554584 0.6855491411221726 InChI=1S/C16H24O6/c1-7-16(4,15(19)21-6)13(18)11-8-22-14(20-5)12(11)9(2)10(3)17/h8-9,12,14H,7H2,1-6H3 1280.0;1072.0;1915.0;1056.0;348.0;448.0;1180.0 2 169.0482:[C](=[C][O])C(C([C])([C])C(=O)O[C])=O;197.0786:[C]([C])(C([C])=O)[C]1C(=[C]O[C]1O[C])[C]=O;199.0997:[C]([C])(C([C])=O)[C]1C(=[C]O[C]1O[C])[C]=O;267.1628:[C]([C])C([C])(C(C(=[C])[C]([C]([C])C([C])=O)[C])=O)C(=O)O[C];268.1663:[C]([C])C([C])(C(C(=[C])[C]([C]([C])C([C])=O)[C])=O)C(=O)O[C];285.1735:[C]([C])C([C])(C([C][C]([C]([C])C([C])=O)[C]O[C])=O)C(=O)O[C];286.1766:[C]([C])C([C])(C([C][C]([C]([C])[C][C])[C](O[C])[O])=O)C(=O)O[C] 312.157288488 CNP0353944 C16H24O6 169.0482:[C8H9O4]+;197.0786:[C10H13O4]+;199.0997:[C10H13O4+H]+H+;267.1628:[C15H21O4+H]+H+;268.1663:[C15H21O4+2H]+H+;285.1735:[C15H23O5+H]+H+;286.1766:[C15H23O5+2H]+H+ UHFFFAOYSA BIKCTBNJNKMIAV 161.95974304983736 169.0482_26.5;197.0786_14.0;199.0997_12.2;267.1628_207.9;268.1663_24.0;285.1735_378.0;286.1766_24.0 7 25 1313 1313_CNP0353944 0.8389091155829052 0.6537694590755244 InChI=1S/C19H22NO3/c1-20(11-14-3-5-17(21-2)6-4-14)8-7-15-9-18-19(23-13-22-18)10-16(15)12-20/h3-6,9-10H,7-8,11-13H2,1-2H3/q+1 820.0;1573.0;2144.0;1530.0;1934.0;1729.0;1629.0;720.0 2 119.0864:[C][C]c1[c][c][c][c]c1[C];139.1102:[c]([c][c][C][N+][C])c([c])O[C];199.0997:[c]1[c]c([c][c]c1O[C])[C][N+]2[C][C][c][c][C]2;203.1279:[c]1[c]c([c][c]c1O[C])[C][N+]2[C][C][c][c][C]2;267.1628:[c]1[c]c([c][c]c1O[C])[C][N+]2([C])[C][C]c3[c][c][c][c]c3[C]2;268.1663:[c]1[c]c([c][c]c1O[C])[C][N+]2([C])[C][C]c3[c][c][c][c]c3[C]2;285.1735:[c]1[c]c([c][c]c1O[C])[C][N+]([C])[C]c2[c]c([c][c]c2[C])O[C];286.1766:[c]([c][c][C][N+]1([C])[C][C]c2[c][c]c([c]c2[C]1)O[C])c([c])O[C] 312.15941998409 CNP0061565 C19H22NO3+ 119.0864:[C9H8+2H]+H+;139.1102:[C8H11NO+H]+H+;199.0997:[C13H15NO-2H]+;203.1279:[C13H15NO+H]+H+;267.1628:[C18H20NO]+H+;268.1663:[C18H20NO+H]+H+;285.1735:[C18H20NO2+2H]+H+;286.1766:[C18H21NO2+2H]+H+ UHFFFAOYSA LTBVHEXEWCUCIZ 154.45185071982073 119.0864_14.3;139.1102_11.1;199.0997_12.2;203.1279_20.3;267.1628_207.9;268.1663_24.0;285.1735_378.0;286.1766_24.0 8 25 1313 1313_CNP0061565 0.849978081480731 0.6239984928215055 InChI=1S/C19H21NO3/c1-20(2)11-10-12-6-9-15(22-3)19-16(12)17(20)18(23-19)13-4-7-14(21)8-5-13/h4-9,17-18H,10-11H2,1-3H3/p+1 1280.0;1324.0;2144.0;1784.0;1584.0;1068.0;1180.0 2 197.0786:[c]1[c]c2[C][C][N+]([C])([C])[C]3c2c([c]1)O[C]3[c];199.0997:[c]1[c]c2[C][C][N+]([C])([C])[C]3c2c([c]1)O[C]3[c];203.1279:[c]1[c]c2[C][C][N+]([C])([C])[C](c2[c]c1O[C])[C];267.1628:[c]1[c]c([c][c]c1[O])[C][C]2c3c([c][c][c][c]3)[C][C][N+]2([C])[C];268.1663:[c]1[c]c([c][c]c1[O])[C][C]2c3c([c][c][c][c]3)[C][C][N+]2([C])[C];285.1735:[c][c]c([c][c])[C]1[C]2c3c([c][c]c(c3O1)O[C])[C][C][N+]2([C])[C];286.1766:[c]([c][c][C][C]1c2c([c][c]c([c]2)O[C])[C][C][N+]1([C])[C])c([c])[O] 312.15941998409 CNP0057412 C19H22NO3+ 197.0786:[C13H13NO-2H]+;199.0997:[C13H13NO]+;203.1279:[C13H17NO]+;267.1628:[C18H19NO+H]+H+;268.1663:[C18H19NO+2H]+H+;285.1735:[C18H21NO2+H]+H+;286.1766:[C18H21NO2+2H]+H+ UHFFFAOYSA LQHAQKPJBTXMIP 147.41851385799683 197.0786_14.0;199.0997_12.2;203.1279_20.3;267.1628_207.9;268.1663_24.0;285.1735_378.0;286.1766_24.0 7 25 1313 1313_CNP0057412 0.8519330291920478 0.6229607761975752 InChI=1S/C16H24O6/c1-4-6-7-15-13(20)8-11(18)12(19)9-16(22-15)14(5-2)21-10(3)17/h1,6-7,11-16,18-20H,5,8-9H2,2-3H3 1539.0;1639.0;1757.0;1745.0;808.0;708.0;708.0;1439.0 2 169.0482:[C]([C])=[C][C]([C]([C][C]([C][O])[O])[O])[O];197.0786:C(#[C])[C]=[C][C]([C]([C][C]([C]([C])[O])[O])[O])[O];199.0997:C(#[C])[C]=[C][C]([C]([C][C]([C]([C])[O])[O])[O])[O];203.1279:[C]([C])[C]([C][C][C]([C]([C])[O])[O])OC([C])=O;267.1628:C(#[C])[C]=[C][C]([C]([C])[O])O[C]([C][C][O])[C]([C][C])O[C][C];268.1663:C(#[C])[C]=[C][C]([C]([C])[O])O[C]([C][C][O])[C]([C][C])O[C][C];285.1735:C(#[C])[C]=[C][C]([C][O])O[C]([C][C]([C][O])[O])[C]([C][C])O[C][C];286.1766:[C]([C])[C]([C][C][C]([C]([C][C]([C][C]=[C][C])[O])[O])[O])OC([C])=O 312.157288488 CNP0433716 C16H24O6 169.0482:[C8H11O4-2H]+;197.0786:[C10H14O4-H]+;199.0997:[C10H14O4]+H+;203.1279:[C10H18O4]+H+;267.1628:[C15H22O4]+H+;268.1663:[C15H22O4+H]+H+;285.1735:[C15H22O5+2H]+H+;286.1766:[C15H23O5+2H]+H+ UHFFFAOYSA RPYIBYCAUZMRCA 147.1733551849144 169.0482_26.5;197.0786_14.0;199.0997_12.2;203.1279_20.3;267.1628_207.9;268.1663_24.0;285.1735_378.0;286.1766_24.0 8 25 1313 1313_CNP0433716 0.8133212280052324 0.6046439111809544 InChI=1S/C16H24O6/c1-13(2,18)8-6-16-9(19-8)10-15(21-10)5-7(17)14(3,4)20-11(15)12(16)22-16/h7-12,17-18H,5-6H2,1-4H3 1516.0;1404.0;1504.0;1156.0;1156.0;1404.0;1416.0 2 169.0482:[C]1[C]C23[C]([C]4[C]([C]([C]2O3)[O])O4)O1;197.0786:[C]1([C]C23[C]([C]4[C]([C][C]2O3)O4)O1)[C]([C])[O];199.0997:[C]1([C][C]([C]([C]2[C]([C])O2)O1)[O])C([C])([C])[O];267.1628:[C]([C]C12[C][C]3C([C])([C]([C]1O2)O[C]([C])[C])O3)C([C])([C])[O];268.1663:[C]([C]C12[C][C]3C([C])([C]([C]1O2)O[C]([C])[C])O3)C([C])([C])[O];285.1735:[C]([C])(C([C])([C])O[C][C]1C2([C][C](C([C])([C])[O])O[C]2[C])O1)[O];286.1766:[C]([C])(C([C])([C])O[C][C]1C2([C][C](C([C])([C])[O])O[C]2[C])O1)[O] 312.157288488 CNP0086519 C16H24O6 169.0482:[C8H7O4+H]+H+;197.0786:[C10H11O4+H]+H+;199.0997:[C10H14O4]+H+;267.1628:[C15H22O4]+H+;268.1663:[C15H22O4+H]+H+;285.1735:[C15H24O5]+H+;286.1766:[C15H24O5+H]+H+ UHFFFAOYSA UKJNXUQZWNVCLW 142.84602899686837 169.0482_26.5;197.0786_14.0;199.0997_12.2;267.1628_207.9;268.1663_24.0;285.1735_378.0;286.1766_24.0 7 25 1313 1313_CNP0086519 0.8012037816304726 0.5992477122059797 InChI=1S/C16H24O6/c1-8(2)10-5-4-9(3)6-11(10)21-16-15(20)14(19)13(18)12(7-17)22-16/h4-6,8,12-20H,7H2,1-3H3 1268.0;1324.0;2044.0;2144.0;1224.0;708.0;1784.0;2032.0;1156.0;1920.0;1168.0 2 83.0854:[c]([c])[c][C]([C])[C];109.1006:[c]([c][c][C])[c][C]([C])[C];119.0864:[c]1[c]c([C])[c][c]c1[C][C];139.1102:[C]([C])([C])c([c])c([c][c][C])[O];169.0482:c([C])([c])[c][c]O[C]([C]([C][O])[O])[O];197.0786:[c]1[c]c([C])[c]c([c]1)O[C]([C]([C][O])[O])[O];199.0997:[C]([C])([C])c([c])[c]O[C]([C][O])O[C][C][O];267.1628:[c]1[c]c([C])[c]c(c1[C]([C])[C])O[C][C]([C]([C]([C])[O])[O])[O];268.1663:[c]1[c]c([C])[c]c(c1[C]([C])[C])O[C][C]([C]([C]([C])[O])[O])[O];285.1735:[C]([C])([C])c([c])c([c][c][C])O[C][C]([C]([C]([C][C][O])[O])[O])[O];286.1766:[C]([C])([C])c([c])c([c][c][C])O[C][C]([C]([C]([C][C][O])[O])[O])[O] 312.15728848799995 CNP0175608 C16H24O6 83.0854:[C6H9+H]+H+;109.1006:[C8H12]+H+;119.0864:[C9H10]+H+;139.1102:[C9H12O+2H]+H+;169.0482:[C8H10O4-H]+;197.0786:[C10H11O4+H]+H+;199.0997:[C10H15O4]+;267.1628:[C15H21O4+H]+H+;268.1663:[C15H21O4+2H]+H+;285.1735:[C15H23O5+H]+H+;286.1766:[C15H23O5+2H]+H+ UHFFFAOYSA GKQGIQVSMCHAFX 141.5711867616318 83.0854_37.8;109.1006_18.1;119.0864_14.3;139.1102_11.1;169.0482_26.5;197.0786_14.0;199.0997_12.2;267.1628_207.9;268.1663_24.0;285.1735_378.0;286.1766_24.0 11 25 1313 1313_CNP0175608 0.842154953191732 0.5992477122059797 InChI=1S/C16H24O6/c1-8(2)10-5-4-9(3)11(6-10)21-16-15(20)14(19)13(18)12(7-17)22-16/h4-6,8,12-20H,7H2,1-3H3 1268.0;1324.0;2044.0;2144.0;1224.0;708.0;1784.0;2032.0;1156.0;1920.0;1168.0 2 83.0854:[C]([C])([C])c([c])[c];109.1006:[c]([c][c][C])[c][C]([C])[C];119.0864:[c]1[c]c([C])[c][c]c1[C][C];139.1102:[C]([C])([C])c([c])[c]c([c][C])[O];169.0482:c([C])([c])c([c])O[C]([C]([C][O])[O])[O];197.0786:[c]1[c]c([C])c([c][c]1)O[C]([C]([C][O])[O])[O];199.0997:[C]([C])([C])[c][c][c]O[C]([C][O])O[C][C][O];267.1628:[c]1[c]c([C])c([c]c1[C]([C])[C])O[C][C]([C]([C]([C])[O])[O])[O];268.1663:[c]1[c]c([C])c([c]c1[C]([C])[C])O[C][C]([C]([C]([C])[O])[O])[O];285.1735:[C]([C])([C])c([c])[c]c([c][C])O[C][C]([C]([C]([C][C][O])[O])[O])[O];286.1766:[C]([C])([C])c([c])[c]c([c][C])O[C][C]([C]([C]([C][C][O])[O])[O])[O] 312.15728848799995 CNP0330489 C16H24O6 83.0854:[C6H9+H]+H+;109.1006:[C8H12]+H+;119.0864:[C9H10]+H+;139.1102:[C9H12O+2H]+H+;169.0482:[C8H10O4-H]+;197.0786:[C10H11O4+H]+H+;199.0997:[C10H15O4]+;267.1628:[C15H21O4+H]+H+;268.1663:[C15H21O4+2H]+H+;285.1735:[C15H23O5+H]+H+;286.1766:[C15H23O5+2H]+H+ UHFFFAOYSA XURQNYQJIIMICH 141.5711867616318 83.0854_37.8;109.1006_18.1;119.0864_14.3;139.1102_11.1;169.0482_26.5;197.0786_14.0;199.0997_12.2;267.1628_207.9;268.1663_24.0;285.1735_378.0;286.1766_24.0 11 25 1313 1313_CNP0330489 0.8444999472236729 0.5979213367198385 InChI=1S/C16H24O6/c1-8-4-5-11(10(3)9(8)2)7-21-16-15(20)14(19)13(18)12(6-17)22-16/h4-5,12-20H,6-7H2,1-3H3 1268.0;1324.0;2044.0;2144.0;1324.0;348.0;1784.0;2120.0;2020.0;1920.0;1168.0 2 83.0854:[c]([C])c([C])[c][C];109.1006:[c][c]c([C])c([C])[c][C];119.0864:[c]1[c]c([C])c([C])c([C])[c]1;139.1102:[c]([C])c([C])c([C])c([c])[C][O];169.0482:[c]([c])[c][C]O[C]([C][O])O[C][C][O];197.0786:[c]([c])c([C]O[C]([C][O])O[C][C][O])[c][C];199.0997:[c]([c])c([C]O[C]([C][O])O[C][C][O])[c][C];267.1628:[c]1[c]c([C])c([C])c([C])c1[C]O[C][C]([C]([C]([C])[O])[O])[O];268.1663:[c]1[c]c([C])c([C])c([C])c1[C]O[C][C]([C]([C]([C])[O])[O])[O];285.1735:[c]([C])c([C])c([C])c([c])[C]O[C][C]([C]([C]([C][C][O])[O])[O])[O];286.1766:[c]([C])c([C])c([C])c([c])[C]O[C][C]([C]([C]([C][C][O])[O])[O])[O] 312.15728848799995 CNP0319768 C16H24O6 83.0854:[C6H9+H]+H+;109.1006:[C8H11+H]+H+;119.0864:[C9H11]+;139.1102:[C9H12O+2H]+H+;169.0482:[C8H11O4-2H]+;197.0786:[C10H14O4-H]+;199.0997:[C10H14O4]+H+;267.1628:[C15H21O4+H]+H+;268.1663:[C15H21O4+2H]+H+;285.1735:[C15H23O5+H]+H+;286.1766:[C15H23O5+2H]+H+ UHFFFAOYSA PBKUBJVWRJQWHX 141.2578329551178 83.0854_37.8;109.1006_18.1;119.0864_14.3;139.1102_11.1;169.0482_26.5;197.0786_14.0;199.0997_12.2;267.1628_207.9;268.1663_24.0;285.1735_378.0;286.1766_24.0 11 25 1313 1313_CNP0319768 0.799334308721601 0.5799909057214961 InChI=1S/C17H20N4O2/c1-19-9-14-16(10-19)23-15-6-11(12-7-18-20(2)8-12)4-5-13(15)17(22)21(14)3/h4-8,14,16H,9-10H2,1-3H3 653.0;753.0;1989.0;2077.0;970.0;2077.0;1449.0;1508.0;1001.0 2 92.9879:c([c])(c([c])[O])[C]=O;139.1102:[c]([c])[c]O[C]1[C]N([C])[C][C]1;169.0482:[c]1[c]c([c][c]c1[C]=O)-c2[c]nn[c]2;169.1061:[C]1([C][N][C])[C]O[c][c]C(N1[C])=O;197.0786:[c]1[c]c([c]c([c]1)O[C][C])-c2[c]nn([C])[c]2;199.0997:[c]1[c]c([c][c]c1[C][N][C])-c2[c]nn([C])[c]2;203.1279:[c]1[c][c][c]c([c]1)O[C]2[C]N([C])[C][C]2[N][C];285.1735:[c]1[c]c([c]c([c]1)O[C]2[C]N([C])[C][C]2[N][C])-c3[c]nn([C])[c]3;286.1766:[c]1[c]c([c]c([c]1)O[C]2[C]N([C])[C][C]2[N][C])-c3[c]nn([C])[c]3 312.15862588 CNP0016072 C17H20N4O2 92.9879:[C5H2O2-H]+;139.1102:[C8H10NO+2H]+H+;169.0482:[C10H5N2O]+;169.1061:[C8H10N2O2+2H]+H+;197.0786:[C12H10N2O-H]+;199.0997:[C12H11N3+H]+H+;203.1279:[C12H15N2O]+;285.1735:[C16H20N4O]+H+;286.1766:[C16H20N4O+H]+H+ UHFFFAOYSA MQEIMHBIIRLOTF 137.02180110405197 92.9879_15.9;139.1102_11.1;169.0482_26.5;169.1061_11.1;197.0786_14.0;199.0997_12.2;203.1279_20.3;285.1735_378.0;286.1766_24.0 9 25 1313 1313_CNP0016072 0.804196508498021 0.5781488548264595 InChI=1S/C16H24O6/c1-9-3-5-11(6-4-9)10(2)8-21-16-15(20)14(19)13(18)12(7-17)22-16/h3-6,10,12-20H,7-8H2,1-2H3 1268.0;1784.0;2044.0;2144.0;1684.0;348.0;1784.0;2032.0;1920.0;1168.0 2 83.0854:[C]([C])([C])c([c])[c];109.1006:[c]([c][c][C])[c][C]([C])[C];119.0864:[c]1[c]c([C])[c][c]c1[C][C];139.1102:[c]([c][c][C])c([c])[C]([C])[C][O];197.0786:[c]([c])c([c])[C]([C])[C]O[C]([C]([C][O])[O])[O];199.0997:[C]([C])([C]O[C]([C][O])O[C][C][O])c([c])[c];267.1628:[c]1[c]c([C])[c][c]c1[C]([C])[C]O[C][C]([C]([C]([C])[O])[O])[O];268.1663:[c]1[c]c([C])[c][c]c1[C]([C])[C]O[C][C]([C]([C]([C])[O])[O])[O];285.1735:[c]([c][c][C])c([c])[C]([C])[C]O[C][C]([C]([C]([C][C][O])[O])[O])[O];286.1766:[c]([c][c][C])c([c])[C]([C])[C]O[C][C]([C]([C]([C][C][O])[O])[O])[O] 312.15728848799995 CNP0112460 C16H24O6 83.0854:[C6H8+2H]+H+;109.1006:[C8H11+H]+H+;119.0864:[C9H11]+;139.1102:[C9H12O+2H]+H+;197.0786:[C10H14O4-H]+;199.0997:[C10H15O4]+;267.1628:[C15H21O4+H]+H+;268.1663:[C15H21O4+2H]+H+;285.1735:[C15H23O5+H]+H+;286.1766:[C15H23O5+2H]+H+ UHFFFAOYSA BDIXMGXQXAYDPF 136.58661991608267 83.0854_37.8;109.1006_18.1;119.0864_14.3;139.1102_11.1;197.0786_14.0;199.0997_12.2;267.1628_207.9;268.1663_24.0;285.1735_378.0;286.1766_24.0 10 25 1313 1313_CNP0112460 0.7929703424452045 0.5748691091053058 InChI=1S/C16H24O6/c1-8(7-17)4-5-16-12-10(21-12)15(19)6-9(14(2,3)18)20-11(15)13(16)22-16/h4,9-13,17-19H,5-7H2,1-3H3 1268.0;1492.0;696.0;1060.0;1044.0;1168.0 2 169.0482:[C]1[C]C2([C]3[C]([C]4[C]([C]2O1)O4)O3)[O];197.0786:[C]([C])C12[C]3[C](C4([C][C]O[C]4[C]1O2)[O])O3;199.0997:[C]1([C][C]([C]([C]2[C]([C])O2)O1)[O])C([C])([C])[O];267.1628:[C]([C]=[C][C])C12[C]3[C](C([C][C]C([C])([C])[O])([C][C]1O2)[O])O3;268.1663:[C]([C]=[C][C])C12[C]3[C](C([C][C]C([C])([C])[O])([C][C]1O2)[O])O3;285.1735:[C]([C]=C([C])[C][O])C1([C]O[C])[C]([C]O[C]([C])C([C])([C])[O])O1 312.157288488 CNP0086632 C16H24O6 169.0482:[C8H8O4]+H+;197.0786:[C10H11O4+H]+H+;199.0997:[C10H15O4]+;267.1628:[C15H21O4+H]+H+;268.1663:[C15H21O4+2H]+H+;285.1735:[C15H23O5+H]+H+ UHFFFAOYSA LIKBIUGHUYXDOH 135.8117859291312 169.0482_26.5;197.0786_14.0;199.0997_12.2;267.1628_207.9;268.1663_24.0;285.1735_378.0 6 25 1313 1313_CNP0086632 0.7893803488918136 0.5581402545410107 InChI=1S/C17H20N4O2/c1-23-9-8-21-7-5-13-10-14(2-3-16(13)21)17(22)19-6-4-15-11-18-12-20-15/h2-3,5,7,10-12H,4,6,8-9H2,1H3,(H,18,20)(H,19,22) 2067.0;2167.0;1936.0;665.0;908.0;2068.0;896.0;1303.0 2 139.1102:[c]([c])[c]n([c][c])[C][C]O[C];169.0482:[c]1[c]c([c]c2[c][c]n([C][C])c12)[C]=O;197.0786:[c]1[c]c([c]c2[c][c]n([C][C])c12)C([N][C])=O;199.0997:[c]1[c]c([c][c][c]1)[C][N][C][C]c2[c]n[c]n2;203.1279:[c]1[c]c([c]c2[c][c]n([C])c12)C([N][C][C])=O;267.1628:[c]1[c]c([c]c2[c][c]n([C][C])c12)[C][N][C][C]c3[c]n[c]n3;285.1735:[C]([C]c1[c]n[c]n1)[N][C][c][c]c2[c][c]n([C][C]O[C])c2[c];286.1766:[C]([C]c1[c]n[c]n1)[N][C][c][c]c2[c][c]n([C][C]O[C])c2[c] 312.15862588 CNP0369573 C17H20N4O2 139.1102:[C8H11NO+H]+H+;169.0482:[C11H7NO]+;197.0786:[C12H11N2O-2H]+;199.0997:[C12H11N3+H]+H+;203.1279:[C12H12N2O+2H]+H+;267.1628:[C16H16N4+2H]+H+;285.1735:[C16H19N4O+H]+H+;286.1766:[C16H19N4O+2H]+H+ UHFFFAOYSA JNNAXPCRDXWRSM 131.85962433453517 139.1102_11.1;169.0482_26.5;197.0786_14.0;199.0997_12.2;203.1279_20.3;267.1628_207.9;285.1735_378.0;286.1766_24.0 8 25 1313 1313_CNP0369573 0.7831563095591209 0.5526848585936301 InChI=1S/C19H21NO3/c1-20(2)9-8-11-5-7-15(23-3)18-16(11)13(20)10-12-4-6-14(21)19(22)17(12)18/h4-7,13H,8-10H2,1-3H3,(H-,21,22)/p+1 1784.0;1324.0;2120.0;1877.0;1977.0;1934.0;796.0;1684.0 2 92.9879:c([c])(c([c][c])[O])[O];139.1102:[c]([c][c][C][C][N+]([C])[C])[c][O];169.1061:[c]([c][c][C][C][N+]([C])[C])c([c][O])[O];199.0997:[c]1[c]c([C][C])c2[C][C]c([c])[c]-c2c1O[C];203.1279:[c]1[c]c2[C][C][N+]([C])([C])[C]([C])c2[c]c1O[C];267.1628:[c][c]c1[C][C]2c3c([c][c]c(c3-c1[c])O[C])[C][C][N+]2([C])[C];268.1663:[c][c]c1[C][C]2c3c([c][c]c(c3-c1[c])O[C])[C][C][N+]2([C])[C];285.1735:[c][c]c1[C][C]2c3c([c][c]c(c3-c1[c][O])O[C])[C][C][N+]2([C])[C] 312.15941998409 CNP0420172 C19H22NO3+ 92.9879:[C5H3O2-2H]+;139.1102:[C8H12NO]+H+;169.1061:[C9H13NO2+H]+H+;199.0997:[C14H13O+H]+H+;203.1279:[C13H18NO-H]+;267.1628:[C18H19NO+H]+H+;268.1663:[C18H19NO+2H]+H+;285.1735:[C18H21NO2+H]+H+ UHFFFAOYSA DYOKJZQMJDVVFV 130.5707969217744 92.9879_15.9;139.1102_11.1;169.1061_11.1;199.0997_12.2;203.1279_20.3;267.1628_207.9;268.1663_24.0;285.1735_378.0 8 25 1313 1313_CNP0420172 0.7973415547770611 0.549847810066624 InChI=1S/C19H21NO3/c1-20-12-13-22-17(14-20)23-19(21)18(15-8-4-2-5-9-15)16-10-6-3-7-11-16/h2-11,17-18H,12-14H2,1H3/p+1 1551.0;1596.0;2144.0;460.0;448.0;1451.0 2 119.0864:[C]1[C][N+]([C])[C][C](O1)[O];169.1061:[c]1[c][c][c]c([c]1)[C]c2[c][c][c][c][c]2;267.1628:[c]1[c][c][c]c([c]1)[C](c2[c][c][c][c][c]2)[C]O[C][C][N+]([C])[C];268.1663:[c]1[c][c][c]c([c]1)[C](c2[c][c][c][c][c]2)[C]O[C][C][N+]([C])[C];285.1735:[c]1[c][c][c]c([c]1)[C](c2[c][c][c][c][c]2)[C]O[C]([C][N+][C])O[C];286.1766:[c]1[c][c][c]c([c]1)[C](c([c][c])[c][c])C(=O)O[C][C][N+]([C])[C][C] 312.15941998409 CNP0093737 C19H22NO3+ 119.0864:[C5H11NO2+H]+H+;169.1061:[C13H11+H]+H+;267.1628:[C18H20NO]+H+;268.1663:[C18H20NO+H]+H+;285.1735:[C18H20NO2+2H]+H+;286.1766:[C18H21NO2+2H]+H+ UHFFFAOYSA AAXFWENLIKGYNS 129.90054934520867 119.0864_14.3;169.1061_11.1;267.1628_207.9;268.1663_24.0;285.1735_378.0;286.1766_24.0 6 25 1313 1313_CNP0093737 0.7784798818911565 0.5211131285614728 InChI=1S/C17H20N4O2/c1-19-8-12(7-18-19)9-21-10-14-16(11-21)23-15-6-4-3-5-13(15)17(22)20(14)2/h3-8,14,16H,9-11H2,1-2H3 653.0;753.0;1989.0;796.0;2032.0;1001.0 2 92.9879:[c]([c])c([c][C]=O)[O];139.1102:c1([c]nn([C])[c]1)[C]N([C])[C];169.1061:[c][C]N1[C][C]([C]([C]1)[O])N([C])[C]=O;203.1279:[c]1[c][c][c]c([c]1)O[C]2[C]N([C])[C][C]2[N][C];285.1735:[c]1[c][c][c]c([c]1)O[C]2[C]N([C]c3[c]nn([C])[c]3)[C][C]2[N][C];286.1766:[c]1[c][c][c]c([c]1)O[C]2[C]N([C]c3[c]nn([C])[c]3)[C][C]2[N][C] 312.15862588 CNP0381309 C17H20N4O2 92.9879:[C5H2O2-H]+;139.1102:[C7H11N3+H]+H+;169.1061:[C8H11N2O2+H]+H+;203.1279:[C12H15N2O]+;285.1735:[C16H20N4O]+H+;286.1766:[C16H20N4O+H]+H+ UHFFFAOYSA OURNOAUUEHWHLJ 123.1120328785768 92.9879_15.9;139.1102_11.1;169.1061_11.1;203.1279_20.3;285.1735_378.0;286.1766_24.0 6 25 1313 1313_CNP0381309 0.774819874569238 0.5101785338296206 InChI=1S/C17H20N4O2/c1-19-8-7-18-16(19)11-21-9-13-15(10-21)23-14-6-4-3-5-12(14)17(22)20(13)2/h3-8,13,15H,9-11H2,1-2H3 653.0;753.0;1989.0;796.0;1001.0 2 92.9879:[c]([c])c([c][C]=O)[O];139.1102:[c]1[c]nc([C]N([C])[C])n1[C];203.1279:[c]1[c][c][c]c([c]1)O[C]2[C]N([C][C]2[N][C])[C];285.1735:[c]1[c][c][c]c([c]1)O[C]2[C]N([C][C]2[N][C])[C]c3n[c][c]n3[C];286.1766:[c]1[c][c][c]c([c]1)O[C]2[C]N([C][C]2[N][C])[C]c3n[c][c]n3[C] 312.15862588 CNP0372654 C17H20N4O2 92.9879:[C5H2O2-H]+;139.1102:[C7H11N3+H]+H+;203.1279:[C12H15N2O]+;285.1735:[C16H20N4O]+H+;286.1766:[C16H20N4O+H]+H+ UHFFFAOYSA RRUFLKLGRJYURQ 120.52875467589976 92.9879_15.9;139.1102_11.1;203.1279_20.3;285.1735_378.0;286.1766_24.0 5 25 1313 1313_CNP0372654 0.7681037581454937 0.5048159106273782 InChI=1S/C17H20N4O2/c1-19-8-7-18-16(19)11-21-10-12-9-14(21)17(22)20(2)13-5-3-4-6-15(13)23-12/h3-8,12,14H,9-11H2,1-2H3 653.0;753.0;1991.0;1001.0 2 169.1061:[C]1([C][C]([C]=O)N([C]1)[C][c]n[C])[O];203.1279:[c]1[c][c]c(c([c]1)O[C]2[C][C]N([C]2)[C])[N][C];285.1735:[c]1[c][c]c(c([c]1)O[C]2[C][C]N([C]2)[C]c3n[c][c]n3[C])[N][C];286.1766:[c]1[c][c]c(c([c]1)O[C]2[C][C]N([C]2)[C]c3n[c][c]n3[C])[N][C] 312.15862588 CNP0014391 C17H20N4O2 169.1061:[C8H11N2O2+H]+H+;203.1279:[C12H15N2O]+;285.1735:[C16H20N4O]+H+;286.1766:[C16H20N4O+H]+H+ UHFFFAOYSA FDHWGCUPHJKLEE 119.26184465616494 169.1061_11.1;203.1279_20.3;285.1735_378.0;286.1766_24.0 4 25 1313 1313_CNP0014391 0.7596288807147481 0.3799592798658245 InChI=1S/C16H24O6/c1-10(17)21-13-9-16(5,20)14(22-11(2)18)8-12(13)6-7-15(3,4)19/h6-8,13-14,19-20H,9H2,1-5H3 1639.0;1903.0;1156.0;1044.0;972.0;1072.0 2 139.1102:[C](=[C]C(=[C])[C][C])C([C])([C])[O];169.0482:C([C])(=O)O[C][C]=[C][C]OC([C])=O;197.0786:C([C])(=O)O[C]1[C]=C([C])[C]([C]C1([C])[O])[O];199.0997:C([C])(=O)O[C]1[C]=C([C])[C]([C]C1([C])[O])[O];285.1735:[C](=[C]C(=[C][C]([C]([C])[O])OC([C])=O)[C]O[C][C])C([C])([C])[O];286.1766:[C](=[C][C][C]([C]C([C])([C]OC([C])=O)[O])O[C][C])C([C])([C])[O] 312.157288488 CNP0087290 C16H24O6 139.1102:[C9H13O+H]+H+;169.0482:[C8H9O4]+;197.0786:[C10H13O4]+;199.0997:[C10H13O4+H]+H+;285.1735:[C15H22O5+2H]+H+;286.1766:[C15H23O5+2H]+H+ UHFFFAOYSA BWCNZEJDTPEDRZ 89.76469175606975 139.1102_11.1;169.0482_26.5;197.0786_14.0;199.0997_12.2;285.1735_378.0;286.1766_24.0 6 25 1313 1313_CNP0087290 0.6916384580252314 0.3317710368167059 InChI=1S/C17H20N4O2/c1-22-13-8-11-12(9-14(13)23-2)20-16-15(11)18-10-19-17(16)21-6-4-3-5-7-21/h8-10,20H,3-7H2,1-2H3 2552.0;2652.0;1325.0;1685.0;2020.0;1324.0;2284.0 2 139.1102:[C]1[C][C][C]N([C]1)[c]n[c][n];169.0482:c12[c][c]c([c]c1n[c]c2n[c])O[C];197.0786:[C]([C])N([C])c1c2c(c([c])c([c])n2)n[c]n1;199.0997:[C]1[C][C][C]N([C]1)c2c3c([c][c]n3)n[c]n2;203.1279:[C]([C])[C]N([C][C])c1c([c]n[c]n1)n[c][c];285.1735:[C]1[C][C][C]N([C]1)c([c][c]c2[c]c(c([c][c]2)O[C])O[C])n[c];286.1766:[C]1[C][C][C]N([C]1)c([c][c]c2[c]c(c([c][c]2)O[C])O[C])n[c] 312.15862588 CNP0370342 C17H20N4O2 139.1102:[C7H11N3+H]+H+;169.0482:[C10H6N2O-H]+;197.0786:[C11H10N4-H]+;199.0997:[C11H12N4-H]+;203.1279:[C11H13N4+H]+H+;285.1735:[C17H19N2O2+H]+H+;286.1766:[C17H19N2O2+2H]+H+ UHFFFAOYSA JEBGGGJLNDSORP 78.38030660538148 139.1102_11.1;169.0482_26.5;197.0786_14.0;199.0997_12.2;203.1279_20.3;285.1735_378.0;286.1766_24.0 7 25 1313 1313_CNP0370342 0.6732269242701934 0.312754699126984 InChI=1S/C16H24O6/c1-2-3-4-5-6-7-8-9-10-21-16-15(20)14(19)13(18)12(11-17)22-16/h12-20H,2-3,8-11H2,1H3 1268.0;348.0;1256.0;1156.0;1633.0;1168.0 2 119.0864:[C]([C])[C]C#CC#C[C][C];169.0482:C(#[C])[C][C][C]O[C]([C]([C][O])[O])[O];197.0786:C(#[C])C#C[C][C][C]O[C]([C]([C][O])[O])[O];199.0997:C([C])#C[C][C][C]O[C]([C][O])O[C][C][O];267.1628:[C]([C])[C]C#CC#C[C][C][C]O[C][C]([C]([C]([C])[O])[O])[O];268.1663:[C]([C])[C]C#CC#C[C][C][C]O[C][C]([C]([C]([C])[O])[O])[O] 312.15728848799995 CNP0306622 C16H24O6 119.0864:[C9H11]+;169.0482:[C8H11O4-2H]+;197.0786:[C10H11O4+H]+H+;199.0997:[C10H13O4+H]+H+;267.1628:[C15H21O4+H]+H+;268.1663:[C15H21O4+2H]+H+ UHFFFAOYSA RYBYAHGLHFUNIV 73.8877312650713 119.0864_14.3;169.0482_26.5;197.0786_14.0;199.0997_12.2;267.1628_207.9;268.1663_24.0 6 25 1313 1313_CNP0306622 0.6515298119684395 0.2827497590129206 InChI=1S/C17H20N4O2/c18-16(19)12-2-6-14(7-3-12)22-10-1-11-23-15-8-4-13(5-9-15)17(20)21/h2-9H,1,10-11H2,(H3,18,19)(H3,20,21) 1426.0;1684.0 2 169.1061:[c]([c][c]C([N])=[N])[c]O[C][C][C][O];285.1735:[c]1[c]c([c][c]c1O[C][C][C]Oc2[c][c]c([c][c]2)[C][N])[C][N] 312.15862588 CNP0312757 C17H20N4O2 169.1061:[C8H11N2O2+H]+H+;285.1735:[C17H18N2O2+2H]+H+ UHFFFAOYSA WTFXJFJYEJZMFO 66.79911850254226 169.1061_11.1;285.1735_378.0 2 25 1313 1313_CNP0312757 0.6570190554205566 0.1150499331399132 InChI=1S/C19H24N2S/c1-2-9-18(10-3-1)22-15-7-14-21-13-5-4-11-19(21)17-8-6-12-20-16-17/h1-3,6,8-10,12,16,19H,4-5,7,11,13-15H2 1934.0;1225.0;1325.0;1934.0;1125.0 2 83.0854:[C]([C][C][C][c])[C];109.1006:[C]([C][C][C][c][c][c])[C];119.0864:[C]([C])[N][C][C][C][S];286.1766:[c]1[c][c][c]c([c]1)S[C][C][C]N2[C][C][C][C][C]2c([c][c])[c];287.1778:[c]1[c][c][c]c([c]1)S[C][C][C]N2[C][C][C][C][C]2c([c][c])[c] 312.166019768 CNP0408652 C19H24N2S 83.0854:[C6H9+H]+H+;109.1006:[C8H11+H]+H+;119.0864:[C5H10NS+2H]+H+;286.1766:[C18H23NS]+H+;287.1778:[C18H23NS+H]+H+ UHFFFAOYSA OKQKJELGHSNSRH 27.180338347066243 83.0854_37.8;109.1006_18.1;119.0864_14.3;286.1766_24.0;287.1778_11.3 5 25 1313 1313_CNP0408652 0.5604874771931022 0.1148478443650061 InChI=1S/C17H20N4O2/c1-23-9-8-21-11-15(14-4-2-3-5-16(14)21)17(22)19-7-6-13-10-18-12-20-13/h2-5,10-12H,6-9H2,1H3,(H,18,20)(H,19,22) 2548.0;1073.0;1573.0;865.0;2552.0;896.0 2 139.1102:[c]([c])[c][c]n([C][C]O[C])[c];169.0482:[c]1[c][c]c2c([c]n([C][C])c2[c]1)[C][O];169.1061:[C]([C])N=C([c][c]n[C][C]O[C])[O];197.0786:[c]1[c][c]c2c([c]n([C][C]O[C])c2[c]1)[C]=[N];199.0997:[c]1[c][c]c(c([c])C(=N[C][C][c][c])[O])[c][c]1;203.1279:[c]1[c][c]c2c([c]n([C])c2[c]1)C(=N[C][C])[O] 312.15862588 CNP0341527 C17H20N4O2 139.1102:[C8H11NO+H]+H+;169.0482:[C11H8NO-H]+;169.1061:[C8H13N2O2]+;197.0786:[C12H11N2O-2H]+;199.0997:[C13H11NO+H]+H+;203.1279:[C12H12N2O+2H]+H+ UHFFFAOYSA UVNPSBIWAWHLBQ 27.1325952399804 139.1102_11.1;169.0482_26.5;169.1061_11.1;197.0786_14.0;199.0997_12.2;203.1279_20.3 6 25 1313 1313_CNP0341527 0.5637989245316959 0.1025137035190536 InChI=1S/C17H20N4O2/c1-23-9-8-21-7-5-13-2-3-14(10-16(13)21)17(22)19-6-4-15-11-18-12-20-15/h2-3,5,7,10-12H,4,6,8-9H2,1H3,(H,18,20)(H,19,22) 2549.0;1073.0;865.0;2552.0;896.0 2 139.1102:[c][c][c][c][c]n[C][C]O[C];169.0482:[c]1[c]c2[c][c]n([C][C])c2[c]c1[C][O];197.0786:[c]1[c]c2[c][c]n([C][C]O[C])c2[c]c1[C]=[N];199.0997:[c]1[c]c([c][c])[c][c]c1C(=N[C][C][c][c])[O];203.1279:[c]1[c]c2[c][c]n([C])c2[c]c1C(=N[C][C])[O] 312.15862588 CNP0401219 C17H20N4O2 139.1102:[C8H11NO+H]+H+;169.0482:[C11H8NO-H]+;197.0786:[C12H11N2O-2H]+;199.0997:[C13H11NO+H]+H+;203.1279:[C12H12N2O+2H]+H+ UHFFFAOYSA RZHCTUCMMGSWJJ 24.218676802447163 139.1102_11.1;169.0482_26.5;197.0786_14.0;199.0997_12.2;203.1279_20.3 5 25 1313 1313_CNP0401219 0.5585854279995422 0.0933515990257064 InChI=1S/C19H24N2S/c1-2-12-21-13-5-8-16(17(21)9-1)14-22-18-10-3-6-15-7-4-11-20-19(15)18/h3-4,6-7,10-11,16-17H,1-2,5,8-9,12-14H2 1225.0;1325.0 2 286.1766:[C]1[C][C][C]2[C]([C][C][C]N2[C]1)[C]Sc3[c][c][c]c([c][c])[c]3;287.1778:[C]1[C][C][C]2[C]([C][C][C]N2[C]1)[C]Sc3[c][c][c]c([c][c])[c]3 312.166019768 CNP0371331 C19H24N2S 286.1766:[C18H23NS]+H+;287.1778:[C18H23NS+H]+H+ UHFFFAOYSA AGHBXQNGLDCAHT 22.054146208609204 286.1766_24.0;287.1778_11.3 2 25 1313 1313_CNP0371331 0.544875007144284 0.0839855550714903 InChI=1S/C17H20N4O2/c1-23-15-2-3-16-13(10-15)5-8-21(16)9-6-17(22)19-7-4-14-11-18-12-20-14/h2-3,5,8,10-12H,4,6-7,9H2,1H3,(H,18,20)(H,19,22) 1073.0;2551.0;865.0;1572.0 2 169.0482:[c]1[c][c][c]c2[c][c]n([C][C][C][O])c12;169.1061:[C]([C][c]n[c][n])N=C([C][C][n])[O];197.0786:[c]1[c]c([c]c2[c][c]n([C][C][C]=[N])c12)O[C];203.1279:[c]([c])c1c([c][c]n1[C][C]C(=N[C][C])[O])[c] 312.15862588 CNP0378147 C17H20N4O2 169.0482:[C11H8NO-H]+;169.1061:[C7H11N4O+H]+H+;197.0786:[C12H11N2O-2H]+;203.1279:[C12H14N2O]+H+ UHFFFAOYSA CAQOSLFDXJKOKZ 19.84143528647856 169.0482_26.5;169.1061_11.1;197.0786_14.0;203.1279_20.3 4 25 1313 1313_CNP0378147 0.5494059870763734 0.0573187556269825 InChI=1S/C16H24O6/c1-10(21-2)15(19)16(20)13(18)8-7-11-5-4-6-14(22-3)12(11)9-17/h4-8,10,13,15-20H,9H2,1-3H3 1772.0;1572.0;1324.0 2 169.0482:[C](=[C][c][c][C][O])[C]([C]([C][O])[O])[O];197.0786:[C](=[C]c([c])c([C][O])[c]O[C])[C]([C][O])[O];199.0997:[C](=[C][c][c])[C]([C]([C]([C]([C])O[C])[O])[O])[O] 312.157288488 CNP0394806 C16H24O6 169.0482:[C8H11O4-2H]+;197.0786:[C10H13O4]+;199.0997:[C10H16O4-H]+ UHFFFAOYSA ODQVGZIJMRNPQK 13.541452211706764 169.0482_26.5;197.0786_14.0;199.0997_12.2 3 25 1313 1313_CNP0394806 0.5692540758121692 0.0521637430622 InChI=1S/C17H20N4O2/c1-2-8-18-16(22)10-19-17(23)21-9-7-13-12-5-3-4-6-14(12)20-15(13)11-21/h2-6,20H,1,7-11H2,(H,18,22)(H,19,23) 2038.0;1731.0;865.0 2 169.1061:[C]1[C][c][c][C]N1C(=N[C][C][O])[O];197.0786:[c]1[c][c]c(c2[C][C]N([C][c]2)C(=[N])[O])[c][c]1;199.0997:[c]1[c][c]c2c3[C][C]N([C]c3nc2[c]1)[C]=[N] 312.15862588 CNP0354294 C17H20N4O2 169.1061:[C8H10N2O2+2H]+H+;197.0786:[C12H11N2O-2H]+;199.0997:[C12H10N3+2H]+H+ UHFFFAOYSA VKEFZLYJIPMCNT 12.323589829085716 169.1061_11.1;197.0786_14.0;199.0997_12.2 3 25 1313 1313_CNP0354294 0.5353277632363401 0.0521637430622 InChI=1S/C17H20N4O2/c22-16(19-11-5-6-11)9-18-17(23)21-8-7-13-12-3-1-2-4-14(12)20-15(13)10-21/h1-4,11,20H,5-10H2,(H,18,23)(H,19,22) 2038.0;1731.0;865.0 2 169.1061:[C]1[C][c][c][C]N1C(=N[C][C][O])[O];197.0786:[c]1[c][c]c(c2[C][C]N([C][c]2)C(=[N])[O])[c][c]1;199.0997:[c]1[c][c]c2c3[C][C]N([C]c3nc2[c]1)[C]=[N] 312.15862588 CNP0394793 C17H20N4O2 169.1061:[C8H10N2O2+2H]+H+;197.0786:[C12H11N2O-2H]+;199.0997:[C12H10N3+2H]+H+ UHFFFAOYSA NRFPMZJRVOAXQI 12.323589829085716 169.1061_11.1;197.0786_14.0;199.0997_12.2 3 25 1313 1313_CNP0394793 0.5351330504405216 0.0512882033384433 InChI=1S/C22H20N2/c1-22(18-12-6-3-7-13-18)16-21(17-10-4-2-5-11-17)23-19-14-8-9-15-20(19)24-22/h2-15,24H,16H2,1H3 2034.0;653.0;2142.0 2 119.0864:[c]1[c][c][c]c([c]1)[C]([C])[C];169.1061:[c]1[c][c][c]c([c]1)[C]([C])[C][C][c][c][c];287.1778:[c]1[c][c][c]c([c]1)[C]([C])[C]C(c([c][c])[c][c])=Nc2[c][c][c][c][c]2 312.16264864 CNP0245045 C22H20N2 119.0864:[C9H10]+H+;169.1061:[C13H12]+H+;287.1778:[C21H18N+2H]+H+ UHFFFAOYSA SDDSPCJRSZADIQ 12.116745154964406 119.0864_14.3;169.1061_11.1;287.1778_11.3 3 25 1313 1313_CNP0245045 0.534506687666398 0.0292659170151577 InChI=1S/C22H20N2/c23-20-15-22-19(14-21(24-22)17-9-5-2-6-10-17)13-18(20)12-11-16-7-3-1-4-8-16/h1-13,15,21,24H,14,23H2 2034.0 2 287.1778:[c]1[c][c][c]c([c]1)[C][C]c2[c]c([C]=[C]c([c][c])[c][c])c([c][c]2)[N] 312.16264864 CNP0123364 C22H20N2 287.1778:[C21H18N+2H]+H+ UHFFFAOYSA OITGCMABNQUAFL 6.91401989379506 287.1778_11.3 1 25 1313 1313_CNP0123364 0.5265009809608541 0.011661351465334 InChI=1S/C22H20N2/c23-21-16-22(24)20(14-12-18-9-5-2-6-10-18)15-19(21)13-11-17-7-3-1-4-8-17/h1-16H,23-24H2 1772.0 2 169.1061:[c]1[c][c][c]c([c]1)[C]=[C][c][c][c][C]=[C] 312.16264864 CNP0029284 C22H20N2 169.1061:[C13H10+2H]+H+ UHFFFAOYSA VDEYGRXYOZLGFR 2.754973164794282 169.1061_11.1 1 25 1313 1313_CNP0029284 0.5094764114298851 0.0045301859836096 InChI=1S/C19H24N2S/c1-4-20(5-2)15(3)14-21-16-10-6-8-12-18(16)22-19-13-9-7-11-17(19)21/h6-13,15H,4-5,14H2,1-3H3 2001.0 2 92.9879:[c]([c])c([c][c])[S] 312.166019768 CNP0340366 C19H24N2S 92.9879:[C5H3S-2H]+ UHFFFAOYSA CDOZDBSBBXSXLB 1.0702482343897222 92.9879_15.9 1 25 1313 1313_CNP0340366 0.49815823115492563 1.0 InChI=1S/C35H48N2O13/c1-5-6-7-8-9-16-29(43)47-20-13-12-14-25(40)31(45)33-34(50-35(46)36-23(3)38)32-26(48-32)19-18-22(2)21-28(42)37(24(4)39)27(41)15-10-11-17-30(44)49-33/h10-12,14-15,17,21,25-26,31-34,40,45H,5-9,13,16,18-20H2,1-4H3,(H,36,38,46) 1056.0;1056.0;808.0;708.0;1158.0;1244.0;1001.0;1001.0;1013.0;1101.0;1573.0;1044.0;1044.0;1044.0;653.0;1168.0;1056.0;1056.0;1001.0;1001.0;1013.0;796.0;696.0;1156.0 2 189.0567:C([C])(=NC(=O)O[C][C][C]([C][O])[O])[O];261.0792:C([C])(=NC(=O)O[C]([C]1[C]([C])O1)[C]([C]([C][O])[O])[O])[O];262.0824:[C]([C]=[C]C(N(C([C])=O)C([C]=C([C])[C])=O)=O)=[C]C(=O)[O];263.0809:[C]([C]=[C]C(N(C([C])=O)C([C]=C([C])[C])=O)=O)=[C]C(=O)[O];265.0732:[C]([C]C([C])=[C]C([N])=O)[C]1[C]([C]OC(N=C([C])[O])=O)O1;279.0893:[C]([C]=[C])=[C]C(=O)O[C][C]([C]([C]=[C][C][C]OC([C])=O)[O])[O];280.093:[C]([C]=[C]C([N]C([C])=O)=O)=[C]C(=O)O[C][C]([C]([C]=[C])[O])[O];281.0921:[C]([C]=[C]C([N]C([C])=O)=O)=[C]C(=O)O[C][C]([C]([C]=[C])[O])[O];282.0873:[C]([C]C([C])=[C][C]=O)[C]1[C]([C]([C][O])OC(N=C([C])[O])=O)O1;297.1001:[C]([C][C]=[C]C([N]C([C])=O)=O)[C]1[C]([C]OC(N=C([C])[O])=O)O1;297.1491:[C]([C]C([C])=[C]C([N]C([C])=O)=O)[C][C][C]OC(N=C([C])[O])=O;298.1034:[C](=[C])C(=O)O[C]([C][O])[C]([C]1[C]([C][C])O1)OC(N=C([C])[O])=O;299.1059:[C](=[C])C(=O)O[C]([C][O])[C]([C]1[C]([C][C])O1)OC(N=C([C])[O])=O;301.0923:[C](=[C])[C]([C]([C]([C]([C]1[C]O1)OC(N=C([C])[O])=O)O[C]=O)[O])[O];311.1129:[C]([C]C([C])=[C]C([N]C([C])=O)=O)[C]1[C]([C]OC(N=C([C])[O])=O)O1;315.1112:[C]([C]=[C]C(N(C([C])=O)C([C]=C([C])[C][C][C]1[C]([C])O1)=O)=O)=[C][C]=O;316.1147:[C]([C]=[C][C]([C]([C]([C]OC(N=C([C])[O])=O)[O])[O])[O])[C]OC([C])=O;317.1163:[C]([C]=[C][C]([C]([C]([C]OC(N=C([C])[O])=O)[O])[O])[O])[C]OC([C])=O;427.1425:[C]([C]C([C])=[C]C([N]C([C])=O)=O)[C]1[C]([C]([C]([C]([C][O])[O])O[C]=O)OC(N=C([C])[O])=O)O1;428.1451:[C]([C]C([C])=[C]C([N]C([C])=O)=O)[C]1[C]([C]([C]([C]([C][O])[O])O[C]=O)OC(N=C([C])[O])=O)O1;483.2042:[C]([C])[C]C(=O)O[C][C][C]=[C][C]([C]([C]([C]([C]1[C]([C][C]C([C])=[C][C]=O)O1)OC(N=C([C])[O])=O)[O])[O])[O];484.2075:[C]([C])[C][C][C][C][C]C(=O)O[C][C][C]=[C][C]([C]([C]([C]([C]1[C]([C])O1)OC(N=C([C])[O])=O)O[C]=O)[O])[O];485.2093:[C]([C])[C][C][C][C][C]C(=O)O[C][C][C]=[C][C]([C]([C]([C]([C]1[C]([C])O1)OC(N=C([C])[O])=O)O[C]=O)[O])[O];502.2117:[C]([C]=[C]C(N(C([C])=O)C([C]=C([C])[C][C][C]1[C]([C]([C][C]([C]([C]=[C][C])[O])[O])OC(N=C([C])[O])=O)O1)=O)=O)=[C] 704.315639596 CNP0180370 C35H48N2O13 189.0567:[C7H10NO5]+H+;261.0792:[C10H14NO7]+H+;262.0824:[C13H13NO5-H]+;263.0809:[C13H13NO5]+;265.0732:[C12H15N2O5-2H]+;279.0893:[C14H17O6-2H]+;280.093:[C13H14NO6]+;281.0921:[C13H14NO6]+H+;282.0873:[C13H16NO6]+;297.1001:[C13H15N2O6+H]+H+;297.1491:[C14H18N2O5+2H]+H+;298.1034:[C13H16NO7]+;299.1059:[C13H16NO7]+H+;301.0923:[C12H14NO8]+H+;311.1129:[C14H18N2O6]+H+;315.1112:[C17H18NO5-H]+;316.1147:[C13H18NO8]+;317.1163:[C13H18NO8]+H+;427.1425:[C18H23N2O10]+;428.1451:[C18H23N2O10]+H+;483.2042:[C23H32NO10]+H+;484.2075:[C23H35NO10-H]+;485.2093:[C23H35NO10]+;502.2117:[C25H31N2O9-H]+ UHFFFAOYSA MEWNUFWOAOFSNB 237.97247686040703 189.0567_2.6;261.0792_282.1;262.0824_30.6;263.0809_2.4;265.0732_3.5;279.0893_523.0;280.093_64.6;281.0921_7.6;282.0873_3.8;297.1001_646.4;297.1491_3.1;298.1034_99.9;299.1059_14.1;301.0923_6.5;311.1129_2.4;315.1112_55.8;316.1147_6.5;317.1163_5.2;427.1425_19.4;428.1451_3.6;483.2042_999.0;484.2075_264.4;485.2093_50.5;502.2117_2.5 24 29 673 673_CNP0180370 1.0 0.9959032675773573 InChI=1S/C35H48N2O13/c1-5-6-7-8-9-13-30(44)47-20-19-25(40)16-17-26(41)32-34(50-35(46)36-23(3)38)33-27(48-33)18-15-22(2)21-29(43)37(24(4)39)28(42)12-10-11-14-31(45)49-32/h10-12,14,16-17,21,25-27,32-34,40-41H,5-9,13,15,18-20H2,1-4H3,(H,36,38,46) 1256.0;1244.0;808.0;708.0;1158.0;1244.0;1001.0;1001.0;1013.0;1101.0;1256.0;1044.0;1044.0;1044.0;653.0;1168.0;1056.0;1056.0;1044.0;1044.0;1013.0;796.0;696.0;1156.0 2 189.0567:C([C])(=NC(=O)O[C]([C][O])[C]1[C]O1)[O];261.0792:[C](=[C][C][O])[C]([C]([C]OC(N=C([C])[O])=O)O[C]=O)[O];262.0824:[C]([C]=[C]C(N(C([C])=O)C([C]=C([C])[C])=O)=O)=[C]C(=O)[O];263.0809:[C]([C]=[C]C(N(C([C])=O)C([C]=C([C])[C])=O)=O)=[C]C(=O)[O];265.0732:[C]([C]C([C])=[C]C([N])=O)[C]1[C]([C]OC(N=C([C])[O])=O)O1;279.0893:[C]([C]=[C])=[C]C(=O)O[C][C]([C]=[C][C]([C][C]OC([C])=O)[O])[O];280.093:[C]([C]=[C]C([N]C([C])=O)=O)=[C]C(=O)O[C][C]([C]=[C][C][O])[O];281.0921:[C]([C]=[C]C([N]C([C])=O)=O)=[C]C(=O)O[C][C]([C]=[C][C][O])[O];282.0873:[C]([C]C([C])=[C][C]=O)[C]1[C]([C]([C][O])OC(N=C([C])[O])=O)O1;297.1001:[C]([C][C]=[C]C([N]C([C])=O)=O)[C]1[C]([C]OC(N=C([C])[O])=O)O1;297.1491:[C](=[C])[C]([C][C]([C]1[C]([C][C]C([C])=[C])O1)OC(N=C([C])[O])=O)[O];298.1034:[C](=[C])C(=O)O[C]([C][O])[C]([C]1[C]([C][C])O1)OC(N=C([C])[O])=O;299.1059:[C](=[C])C(=O)O[C]([C][O])[C]([C]1[C]([C][C])O1)OC(N=C([C])[O])=O;301.0923:[C](=[C][C][O])[C]([C]([C]([C]1[C]O1)OC(N=C([C])[O])=O)O[C]=O)[O];311.1129:[C]([C]C([C])=[C]C([N]C([C])=O)=O)[C]1[C]([C]OC(N=C([C])[O])=O)O1;315.1112:[C]([C]=[C]C(N(C([C])=O)C([C]=C([C])[C][C][C]1[C]([C])O1)=O)=O)=[C][C]=O;316.1147:[C](=[C][C]([C][C]OC([C])=O)[O])[C]([C]([C]OC(N=C([C])[O])=O)[O])[O];317.1163:[C](=[C][C]([C][C]OC([C])=O)[O])[C]([C]([C]OC(N=C([C])[O])=O)[O])[O];427.1425:[C]([C])C(=O)O[C][C][C]([C]=[C][C]([C]([C]([C]1[C]O1)OC(N=C([C])[O])=O)OC([C]=[C])=O)[O])[O];428.1451:[C]([C])[C][C]C(=O)O[C][C][C]([C]=[C][C]([C]([C]([C]1[C]O1)OC(N=C([C])[O])=O)O[C]=O)[O])[O];483.2042:[C]([C])[C]C(=O)O[C][C][C]([C]=[C][C]([C]([C]([C]1[C]([C][C]C([C])=[C][C]=O)O1)OC(N=C([C])[O])=O)[O])[O])[O];484.2075:[C]([C])[C][C][C][C][C]C(=O)O[C][C][C]([C]=[C][C]([C]([C]([C]1[C]([C])O1)OC(N=C([C])[O])=O)O[C]=O)[O])[O];485.2093:[C]([C])[C][C][C][C][C]C(=O)O[C][C][C]([C]=[C][C]([C]([C]([C]1[C]([C])O1)OC(N=C([C])[O])=O)O[C]=O)[O])[O];502.2117:[C]([C]=[C]C(N(C([C])=O)C([C]=C([C])[C][C][C]1[C]([C]([C][C]([C]=[C][C]([C])[O])[O])OC(N=C([C])[O])=O)O1)=O)=O)=[C] 704.315639596 CNP0182489 C35H48N2O13 189.0567:[C7H8NO5+2H]+H+;261.0792:[C10H12NO7+2H]+H+;262.0824:[C13H13NO5-H]+;263.0809:[C13H13NO5]+;265.0732:[C12H15N2O5-2H]+;279.0893:[C14H17O6-2H]+;280.093:[C13H14NO6]+;281.0921:[C13H14NO6]+H+;282.0873:[C13H16NO6]+;297.1001:[C13H15N2O6+H]+H+;297.1491:[C15H20NO5+2H]+H+;298.1034:[C13H16NO7]+;299.1059:[C13H16NO7]+H+;301.0923:[C12H14NO8]+H+;311.1129:[C14H18N2O6]+H+;315.1112:[C17H18NO5-H]+;316.1147:[C13H18NO8]+;317.1163:[C13H18NO8]+H+;427.1425:[C19H24NO10]+H+;428.1451:[C19H26NO10]+;483.2042:[C23H32NO10]+H+;484.2075:[C23H35NO10-H]+;485.2093:[C23H35NO10]+;502.2117:[C25H31N2O9-H]+ UHFFFAOYSA FQFMBUVULBMLGP 236.9975672987564 189.0567_2.6;261.0792_282.1;262.0824_30.6;263.0809_2.4;265.0732_3.5;279.0893_523.0;280.093_64.6;281.0921_7.6;282.0873_3.8;297.1001_646.4;297.1491_3.1;298.1034_99.9;299.1059_14.1;301.0923_6.5;311.1129_2.4;315.1112_55.8;316.1147_6.5;317.1163_5.2;427.1425_19.4;428.1451_3.6;483.2042_999.0;484.2075_264.4;485.2093_50.5;502.2117_2.5 24 29 673 673_CNP0182489 0.9957472313206216 0.8397789312036852 InChI=1S/C35H44N8O8/c1-18(2)29(36)34(49)42-27(13-21-15-38-25-7-5-4-6-24(21)25)32(47)40-26(12-20-8-10-23(45)11-9-20)31(46)41-28(14-22-16-37-17-39-22)33(48)43-30(19(3)44)35(50)51/h4-11,15-19,26-30,38,44-45H,12-14,36H2,1-3H3,(H,37,39)(H,40,47)(H,41,46)(H,42,49)(H,43,48)(H,50,51) 908.0;448.0;810.0;710.0;961.0;808.0;708.0;653.0;753.0;710.0;610.0;610.0;918.0;1018.0 2 263.0809:[C]([C])[C](C(=O)[O])N=C([C]([C]c1[c]n[c]n1)N=[C][O])[O];282.0873:[C]([C])([C](C(=O)[O])N=C([C]([C]c1[c]n[c]n1)N=[C][O])[O])[O];298.1034:[c]1[c]c([c][c]c1[O])[C][C]C(=N[C]([C]c2[c]n[c]n2)C(=[N])[O])[O];299.1059:[c]1[c]c([c][c]c1[O])[C][C]C(=N[C]([C]c2[c]n[c]n2)C(=[N])[O])[O];311.1129:[C]([C])([C](C(=O)[O])N=C([C]([C]c1[c]n[c]n1)N=C([C][N])[O])[O])[O];427.1425:[c]1[c]c([c][c]c1[O])[C][C](C(=N[C]([C]c2[c]n[c]n2)C(=N[C]([C][C])C(=O)[O])[O])[O])N=[C][O];428.1451:[c]1[c]c([c][c]c1[O])[C][C](C(=N[C]([C]c2[c]n[c]n2)C(=N[C]([C][C])C(=O)[O])[O])[O])N=[C][O];483.2042:[c]1[c][c]c2c([C][C]C(=N[C]C(=N[C]([C]c3[c]n[c]n3)C(=N[C]([C]([C])[O])C(=O)[O])[O])[O])[O])[c]nc2[c]1;484.2075:[c]1[c][c]c2c([C][C]C(=N[C]C(=N[C]([C]c3[c]n[c]n3)C(=N[C]([C]([C])[O])C(=O)[O])[O])[O])[O])[c]nc2[c]1;485.2093:[c]1[c][c]c2c([C][C]C(=N[C]([C]c3[c][c]c([c][c]3)[O])C(=N[C]([C]c4[c]n[c]n4)C(=[N])[O])[O])[O])[c]nc2[c]1;486.211:[c]1[c][c]c2c([C][C]C(=N[C]([C]c3[c][c]c([c][c]3)[O])C(=N[C]([C]c4[c]n[c]n4)C(=[N])[O])[O])[O])[c]nc2[c]1;487.1964:[c]1[c][c]c2c([C][C]C(=N[C]([C]c3[c][c]c([c][c]3)[O])C(=N[C]([C]c4[c]n[c]n4)C(=[N])[O])[O])[O])[c]nc2[c]1;501.2126:[c]1[c][c]c2c([C][C](C(=N[C]([C]c3[c][c]c([c][c]3)[O])C(=N[C]([C]c4[c]n[c]n4)C(=[N])[O])[O])[O])[N])[c]nc2[c]1;502.2117:[c]1[c][c]c2c([C][C](C(=N[C]([C]c3[c][c]c([c][c]3)[O])C(=N[C]([C]c4[c]n[c]n4)C(=[N])[O])[O])[O])[N])[c]nc2[c]1 704.328210368 CNP0104754 C35H44N8O8 263.0809:[C11H13N4O4-2H]+;282.0873:[C11H15N4O5-H]+;298.1034:[C15H16N4O3-2H]+;299.1059:[C15H16N4O3-H]+;311.1129:[C12H16N5O5]+H+;427.1425:[C20H22N5O6-H]+;428.1451:[C20H22N5O6]+;483.2042:[C23H26N6O6]+H+;484.2075:[C23H26N6O6+H]+H+;485.2093:[C26H26N6O4-H]+;486.211:[C26H26N6O4]+;487.1964:[C26H26N6O4]+H+;501.2126:[C26H26N7O4]+H+;502.2117:[C26H26N7O4+H]+H+ UHFFFAOYSA MAFTUDRGWPZRQS 199.84427227372632 263.0809_2.4;282.0873_3.8;298.1034_99.9;299.1059_14.1;311.1129_2.4;427.1425_19.4;428.1451_3.6;483.2042_999.0;484.2075_264.4;485.2093_50.5;486.211_7.6;487.1964_10.6;501.2126_8.2;502.2117_2.5 14 29 673 673_CNP0104754 0.9070571784704545 0.72106061935757 InChI=1S/C40H48O11/c1-21-22(2)40(28-12-16-33(36(20-28)48-8)50-24(4)38(44)26-10-14-31(45-5)34(18-26)46-6)51-39(21)27-11-15-32(35(19-27)47-7)49-23(3)37(43)25-9-13-29(41)30(42)17-25/h9-24,37-44H,1-8H3 1684.0;1672.0;1572.0;1324.0;1268.0;908.0;908.0;1684.0;1056.0;808.0;1144.0;1244.0;1684.0;1784.0 2 189.0567:[c]1[c]c([c]c([c]1)[O])[C]([C]([C])O[c][c])[O];261.0792:[c]1[c]c([c]c(c1[O])[O])[C]([C]Oc([c][c])c([c])O[C])[O];262.0824:[c]1[c]c([c]c(c1[O])[O])[C]([C]Oc([c][c])c([c])O[C])[O];263.0809:[c]1[c]c([c]c(c1[O])[O])[C]([C]([C])Oc([c])c([c])O[C])[O];282.0873:[c]1[c]c([c]c([c]1)[O])[C]([C]([C])Oc2[c][c]c([c]c2O[C])[C])[O];283.0846:[c]1[c]c([c]c([c]1)O[C])[C]([C]([C])Oc2[c][c][c][c]c2O[C])[O];297.1001:[c]1[c]c([c]c(c1O[C])O[C])[C][C]([C])Oc2[c][c][c][c]c2O[C];297.1491:[c][c]c([c][c]O[C])[C]1[C]([C])[C]([C])[C](c2[c][c][c]c([c]2)O[C])O1;315.1112:[c]1[c]c([c]c(c1[O])[O])[C]([C]([C])Oc2[c][c]c([c]c2O[C])[C][C])[O];317.1163:[c]1[c]c([c]c(c1[O])[O])[C]([C]([C])Oc2[c][c]c([c]c2O[C])[C][O])[O];483.2042:[c]1[c]c([c]c(c1[O])[O])[C]([C]([C])Oc2[c][c]c([c]c2O[C])[C]O[C]c3[c][c]c(c([c]3)O[C])O[C][C])[O];484.2075:[c]1[c]c([c]c(c1[O])[O])[C]([C]([C])Oc2[c][c]c([c]c2O[C])[C]O[C]c3[c][c]c(c([c]3)O[C])O[C][C])[O];485.2093:[c]1[c]c([c]c(c1O[C]([C])[C]([c][c]c([c][O])[O])[O])O[C])[C]2[C]([C])[C]([C])[C](c3[c][c]c(c([c]3)O[C])[O])O2;486.211:[c]1[c]c([c]c(c1O[C]([C])[C]([c][c]c([c][O])[O])[O])O[C])[C]2[C]([C])[C]([C])[C](c3[c][c]c(c([c]3)O[C])[O])O2 704.319662356 CNP0223703 C40H48O11 189.0567:[C11H10O3-H]+;261.0792:[C14H14O5-H]+;262.0824:[C14H14O5]+;263.0809:[C14H16O5-H]+;282.0873:[C17H16O4-2H]+;283.0846:[C17H17O4-2H]+;297.1001:[C18H19O4-2H]+;297.1491:[C19H22O3-H]+;315.1112:[C18H19O5]+;317.1163:[C17H18O6-H]+;483.2042:[C27H29O8+H]+H+;484.2075:[C27H29O8+2H]+H+;485.2093:[C27H31O8+H]+H+;486.211:[C27H31O8+2H]+H+ UHFFFAOYSA CSNSQQRJOKHISK 171.5925815550201 189.0567_2.6;261.0792_282.1;262.0824_30.6;263.0809_2.4;282.0873_3.8;283.0846_2.9;297.1001_646.4;297.1491_3.1;315.1112_55.8;317.1163_5.2;483.2042_999.0;484.2075_264.4;485.2093_50.5;486.211_7.6 14 29 673 673_CNP0223703 0.8467831511537369 0.4045974275393326 InChI=1S/C39H48N2O10/c1-16-11-21-31(36-28(16)24(42)14-27(50-36)39(6)19(4)51-39)35(46)30-22(33(21)44)12-20(25-13-23(40(7)8)32(43)17(2)48-25)29(34(30)45)26-15-38(5,41(9)10)37(47)18(3)49-26/h11-12,14,17-19,23,25-26,32,37,43,45,47H,13,15H2,1-10H3 1572.0;1244.0;1144.0;1729.0;1629.0;1920.0;2020.0;2120.0 2 189.0567:[c]([c])c1c([c]c(C2([C])[C]([C])O2)o[c]1)=O;281.0921:c1([C])[c]c([c]c2c1c([c]c(C3([C])[C]([C])O3)o2)=O)C([c][c])=O;282.0873:c1([C])[c]c([c]c2c1c([c]c(C3([C])[C]([C])O3)o2)=O)C([c][c])=O;283.0846:c1([C])[c]c([c]c2c1c([c]c(C3([C])[C]([C])O3)o2)=O)C([c][c])=O;316.1147:[C]1([C])[C](C([C])([C][C](c2[c][c]c(c(c2[O])[C]=O)[C]=O)O1)N([C])[C])[O];317.1163:[C]1([C])[C](C([C])([C][C](c2[c][c]c(c(c2[O])[C]=O)[C]=O)O1)N([C])[C])[O];483.2042:[C]1([C])[C]([C]([C][C](c2[c]c3c(c(c2[C]4[C]C([C])([C]([C]([C])O4)[O])N([C])[C])[O])C([c][c]C3=O)=O)O1)[N][C])[O];484.2075:[C]1([C])[C]([C]([C][C](c2[c]c3c(c(c2[C]4[C]C([C])([C]([C]([C])O4)[O])N([C])[C])[O])C([c][c]C3=O)=O)O1)[N][C])[O] 704.330895736 CNP0043199 C39H48N2O10 189.0567:[C11H9O3]+;281.0921:[C17H12O4]+H+;282.0873:[C17H12O4+H]+H+;283.0846:[C17H12O4+2H]+H+;316.1147:[C17H20NO5-2H]+;317.1163:[C17H20NO5-H]+;483.2042:[C26H33N2O7-2H]+;484.2075:[C26H33N2O7-H]+ UHFFFAOYSA LGKWHRVUPBDISP 96.28305196288404 189.0567_2.6;281.0921_7.6;282.0873_3.8;283.0846_2.9;316.1147_6.5;317.1163_5.2;483.2042_999.0;484.2075_264.4 8 29 673 673_CNP0043199 0.6797551253692812 0.4045974275393326 InChI=1S/C39H48N2O10/c1-16-11-21-30(36-28(16)24(43)14-27(50-36)39(6)19(4)51-39)35(46)31-23(42)12-20(26-15-38(5,41(9)10)37(47)18(3)49-26)29(32(31)34(21)45)25-13-22(40(7)8)33(44)17(2)48-25/h11-12,14,17-19,22,25-26,33,37,42,44,47H,13,15H2,1-10H3 1572.0;1244.0;1144.0;1729.0;1629.0;1920.0;2020.0;2120.0 2 189.0567:[c]([c])c1c([c]c(C2([C])[C]([C])O2)o[c]1)=O;281.0921:c1([C])[c]c2c(C([c][c]C2=O)=O)c([c]1)oc([c])C3([C])[C]([C])O3;282.0873:c1([C])[c]c2c(C([c][c]C2=O)=O)c([c]1)oc([c])C3([C])[C]([C])O3;283.0846:c1([C])[c]c2c(C([c][c]C2=O)=O)c([c]1)oc([c])C3([C])[C]([C])O3;316.1147:[C]1([C])[C](C([C])([C][C](c2[c]c(c(c([c]2)[C]=O)[C]=O)[O])O1)N([C])[C])[O];317.1163:[C]1([C])[C](C([C])([C][C](c2[c]c(c(c([c]2)[C]=O)[C]=O)[O])O1)N([C])[C])[O];483.2042:[C]1([C])[C]([C]([C][C](c2c([c]c(c3c2C([c][c]C3=O)=O)[O])[C]4[C]C([C])([C]([C]([C])O4)[O])N([C])[C])O1)[N][C])[O];484.2075:[C]1([C])[C]([C]([C][C](c2c([c]c(c3c2C([c][c]C3=O)=O)[O])[C]4[C]C([C])([C]([C]([C])O4)[O])N([C])[C])O1)[N][C])[O] 704.330895736 CNP0168650 C39H48N2O10 189.0567:[C11H9O3]+;281.0921:[C17H12O4]+H+;282.0873:[C17H12O4+H]+H+;283.0846:[C17H12O4+2H]+H+;316.1147:[C17H20NO5-2H]+;317.1163:[C17H20NO5-H]+;483.2042:[C26H33N2O7-2H]+;484.2075:[C26H33N2O7-H]+ UHFFFAOYSA PVJYYBPEVWDBNV 96.28305196288404 189.0567_2.6;281.0921_7.6;282.0873_3.8;283.0846_2.9;316.1147_6.5;317.1163_5.2;483.2042_999.0;484.2075_264.4 8 29 673 673_CNP0168650 0.6796882408248066 0.4045974275393326 InChI=1S/C39H48N2O10/c1-16-11-22-30(36-28(16)24(42)14-27(50-36)39(6)19(4)51-39)35(46)31-29(34(22)45)20(25-13-23(40(7)8)32(43)17(2)48-25)12-21(33(31)44)26-15-38(5,41(9)10)37(47)18(3)49-26/h11-12,14,17-19,23,25-26,32,37,43-44,47H,13,15H2,1-10H3 1572.0;1244.0;1144.0;1729.0;1629.0;1920.0;2020.0;2120.0 2 189.0567:[c]([c])c1c([c]c(C2([C])[C]([C])O2)o[c]1)=O;281.0921:c1([C])[c]c2c(C([c][c]C2=O)=O)c([c]1)oc([c])C3([C])[C]([C])O3;282.0873:c1([C])[c]c2c(C([c][c]C2=O)=O)c([c]1)oc([c])C3([C])[C]([C])O3;283.0846:c1([C])[c]c2c(C([c][c]C2=O)=O)c([c]1)oc([c])C3([C])[C]([C])O3;316.1147:[C]1([C])[C](C([C])([C][C](c2[c][c]c(c(c2[O])[C]=O)[C]=O)O1)N([C])[C])[O];317.1163:[C]1([C])[C](C([C])([C][C](c2[c][c]c(c(c2[O])[C]=O)[C]=O)O1)N([C])[C])[O];483.2042:[C]1([C])[C]([C]([C][C](c2[c]c([C]3[C]C([C])([C]([C]([C])O3)[O])N([C])[C])c(c4c2C([c][c]C4=O)=O)[O])O1)[N][C])[O];484.2075:[C]1([C])[C]([C]([C][C](c2[c]c([C]3[C]C([C])([C]([C]([C])O3)[O])N([C])[C])c(c4c2C([c][c]C4=O)=O)[O])O1)[N][C])[O] 704.330895736 CNP0340133 C39H48N2O10 189.0567:[C11H9O3]+;281.0921:[C17H12O4]+H+;282.0873:[C17H12O4+H]+H+;283.0846:[C17H12O4+2H]+H+;316.1147:[C17H20NO5-2H]+;317.1163:[C17H20NO5-H]+;483.2042:[C26H33N2O7-2H]+;484.2075:[C26H33N2O7-H]+ UHFFFAOYSA OFGNLXDADPATRQ 96.28305196288404 189.0567_2.6;281.0921_7.6;282.0873_3.8;283.0846_2.9;316.1147_6.5;317.1163_5.2;483.2042_999.0;484.2075_264.4 8 29 673 673_CNP0340133 0.6788156137513474 0.3432755964646907 InChI=1S/C33H52O16/c1-16-9-19(34)12-31(3,4)33(16,42)8-7-17(2)48-29-26(38)25(37)24(36)22(49-29)13-45-30-27(39)32(41,15-47-30)14-46-28(40)18-10-20(43-5)23(35)21(11-18)44-6/h10-11,16-17,19,22,24-27,29-30,34-39,41-42H,7-9,12-15H2,1-6H3 1256.0;808.0;1168.0;708.0;708.0;720.0;720.0;720.0;820.0;920.0;708.0;460.0;1244.0;1772.0;1068.0;1044.0;2120.0;2020.0 2 205.0181:c1([c][c]c(c([c]1)O[C])[O])C(=O)O[C][C][O];263.0809:[C]1([C]O[C]2[C]([C]([C]O2)[O])[O])[C]([C]([C]([C]O1)[O])[O])[O];265.0732:c1([c]c([c]c([c]1)O[C])O[C])C(=O)O[C]C([C])([C][O])[O];280.093:[C]1([C]O[C]2[C]([C]([C]O2)[O])[O])[C]([C]([C]([C]([O])O1)[O])[O])[O];281.0921:[C]1([C]O[C]2[C]([C]([C]O2)[O])[O])[C]([C]([C]([C]([O])O1)[O])[O])[O];282.0873:c1([c][c]c(c([c]1)O[C])[O])C(=O)O[C]C2([C]O[C][C]2[O])[O];283.0846:c1([c][c]c(c([c]1)O[C])[O])C(=O)O[C]C2([C]O[C][C]2[O])[O];297.1001:c1([c]c([c]c([c]1)O[C])O[C])C(=O)O[C]C2([C]O[C][C]2[O])[O];298.1034:c1([c]c([c]c([c]1)O[C])O[C])C(=O)O[C]C2([C]O[C][C]2[O])[O];299.1059:c1([c]c([c]c([c]1)O[C])O[C])C(=O)O[C]C2([C]O[C][C]2[O])[O];301.0923:c1([c]c(c(c([c]1)O[C])[O])O[C])C(=O)O[C]C([C][O])([C][O])[O];315.1112:c1([c]c(c(c([c]1)O[C])[O])O[C])C(=O)O[C]C2([C]O[C][C]2[O])[O];316.1147:c1([c]c(c(c([c]1)O[C])[O])O[C])C(=O)O[C][C]([C]O[C]O[C])[O];317.1163:c([c][c]O[C])([c][c]O[C])C(=O)O[C]C1([C]O[C]([C]1[O])O[C])[O];428.1451:c1([c]c([c]c([c]1)O[C])O[C])C(=O)O[C]C2([C]O[C]([C]2[O])O[C][C][C]([C]([C][O])[O])[O])[O];487.1964:[C][C][C]([C])O[C]([C][O])O[C][C]O[C]1[C](C([C]OC(c2[c]c(c(c([c]2)O[C])[O])O[C])=O)([C]O1)[O])[O];501.2126:[C]([C][C]([C])O[C]1[C]([C]([C]([C]([C]O[C]2[C](C([C]OC(c([c])[c])=O)([C]O2)[O])[O])O1)[O])[O])[O])[C]([C]([C])[C])[O];502.2117:[C]([C][C]([C])O[C]1[C]([C]([C]([C]([C]O[C]2[C](C([C]OC(c([c])[c])=O)([C]O2)[O])[O])O1)[O])[O])[O])[C]([C]([C])[C])[O] 704.3255355839999 CNP0331694 C33H52O16 205.0181:[C10H7O5-2H]+;263.0809:[C10H16O8-H]+;265.0732:[C13H14O6-H]+;280.093:[C10H16O9]+;281.0921:[C10H16O9]+H+;282.0873:[C13H14O7]+;283.0846:[C13H14O7]+H+;297.1001:[C14H16O7]+H+;298.1034:[C14H16O7+H]+H+;299.1059:[C14H16O7+2H]+H+;301.0923:[C13H16O8]+H+;315.1112:[C14H17O8+H]+H+;316.1147:[C14H17O8+2H]+H+;317.1163:[C14H18O8+2H]+H+;428.1451:[C19H23O11]+H+;487.1964:[C22H31O12]+;501.2126:[C23H35O12-2H]+;502.2117:[C23H35O12-H]+ UHFFFAOYSA IEEJRYOMYYLKEM 81.69014393643603 205.0181_2.8;263.0809_2.4;265.0732_3.5;280.093_64.6;281.0921_7.6;282.0873_3.8;283.0846_2.9;297.1001_646.4;298.1034_99.9;299.1059_14.1;301.0923_6.5;315.1112_55.8;316.1147_6.5;317.1163_5.2;428.1451_3.6;487.1964_10.6;501.2126_8.2;502.2117_2.5 18 29 673 673_CNP0331694 0.629849902541854 0.0681881891512229 InChI=1S/C34H56O11S2/c1-8-12-34-41-26-15-24-22-10-9-21-14-25(43-46(35,36)37)27(44-47(38,39)40)17-31(21,6)23(22)11-13-30(24,5)29(26)32(7,45-34)28(42-34)18-33(19(2)3)16-20(33)4/h19-29H,8-18H2,1-7H3,(H,35,36,37)(H,38,39,40) 1244.0;1044.0;1044.0;1144.0 2 205.0181:[C]1[C][C]([C]([C][C]1[C])OS([O])(=O)=O)[O];261.0792:[C]1[C][C]2[C][C]([C]([C]C2([C])[C][C]1)OS([O])(=O)=O)[O];262.0824:[C]1[C][C]2[C][C]([C]([C]C2([C])[C][C]1)OS([O])(=O)=O)[O];263.0809:[C]1[C][C]2[C][C]([C]([C]C2([C])[C][C]1)OS([O])(=O)=O)[O] 704.3264046120001 CNP0018550 C34H56O11S2 205.0181:[C7H11O5S-2H]+;261.0792:[C11H17O5S]+;262.0824:[C11H17O5S]+H+;263.0809:[C11H17O5S+H]+H+ UHFFFAOYSA DQHPCRQHRHUZAY 16.226912264942463 205.0181_2.8;261.0792_282.1;262.0824_30.6;263.0809_2.4 4 29 673 673_CNP0018550 0.4302524938237767 1.0 InChI=1S/C32H48O/c1-23(2)25-10-16-28(4)27(21-25)24(3)9-17-31(28)18-11-26(22-31)32(33)29(12-5-6-13-29)19-20-30(32)14-7-8-15-30/h9,17,25-26,33H,1,5-8,10-16,18-22H2,2-4H3 1244.0;796.0;696.0;1244.0;1044.0;796.0;696.0;696.0;1392.0;1392.0;1392.0;1492.0;1244.0;1044.0;1144.0;1044.0;1492.0;1392.0;960.0;1060.0;1492.0;1244.0;1044.0;1144.0;1044.0;796.0;908.0;708.0;808.0;1044.0;796.0;696.0;696.0;1056.0;1256.0;696.0;896.0;696.0;448.0 2 79.0551:[C][C][C]([C])[C]=[C];81.0701:C(=[C])([C])[C]([C])[C];83.0861:C(=[C])([C])[C]([C])[C];91.0555:[C](=[C])[C]1[C][C][C][C]1;93.0709:[C](=[C])[C]1[C][C][C][C]1;95.086:[C][C][C]([C])C(=[C])[C];96.09:[C][C][C]([C])C(=[C])[C];97.1011:[C][C][C]([C])C(=[C])[C];105.0696:[C]1=[C]C([C])=[C][C]([C])[C]1;107.0857:C(=[C])([C])[C][C][C]=[C][C];109.101:[C]([C][C]C(=[C])[C])[C][C];111.1181:[C]([C][C]C(=[C])[C])[C][C];119.0851:[C]1[C][C][C]C(=[C][C])[C]1[C];121.101:[C]1[C][C][C]C(=[C][C])[C]1[C];123.1173:[C]1[C][C][C]C(=[C][C])[C]1[C];125.0964:[C]1[C][C]C([C]1)([C][C])[C][O];125.1307:[C]([C][C]([C])C(=[C])[C])[C][C];133.1019:[C]=[C]C([C])=[C][C][C]C(=[C])[C];135.1171:[C]1[C][C]([C][C][C]1[C])C(=[C])[C];137.132:[C]1[C][C]([C][C][C]1[C])C(=[C])[C];138.1335:[C]1[C][C][C]([C]1)[C][C][C][C][C];145.1016:[C]1[C][C]([C]C(=[C][C])[C]1[C])[C]=[C];147.1162:[C]1[C][C]([C]C(=[C][C])[C]1[C])[C]=[C];149.1329:[C]1[C][C]([C]C(=[C][C])[C]1[C])[C]=[C];159.1148:[C]1[C][C][C]C2=C([C])[C]=[C][C]C12[C];161.133:[C]1[C][C]([C]C(=[C][C])[C]1[C])C(=[C])[C];173.1313:[C]1[C][C]C2([C]1)[C][C]C3([C][C][C][C]3)[C]2;175.1492:[C]1[C][C]C2([C]1)[C][C]C3([C][C][C][C]3)[C]2;177.1641:[C]1[C][C]C2([C]1)[C][C]C3([C][C][C][C]3)[C]2;185.1306:[C]1[C][C]([C]C2=C([C])[C]=[C][C]C12[C])[C]=[C];187.1488:[C]1[C][C]([C]C(=C([C])[C]=[C])[C]1[C])C(=[C])[C];189.1637:[C]1[C][C]([C]C(=C([C])[C]=[C])[C]1[C])C(=[C])[C];201.1634:[C]1[C][C]([C]C2=C([C])[C]=[C][C]C12[C])C(=[C])[C];203.1792:[C]1[C][C]C2([C]1)[C][C]C3([C][C][C][C]3)[C]2[C][C];205.1966:[C]1[C][C]C2([C]1)[C][C]C3([C][C][C][C]3)[C]2[C][C];215.1803:[C]1[C][C]([C]C2=C([C])[C]=[C][C]([C])C12[C])C(=[C])[C];217.1949:[C]1[C][C][C]C2=C([C])[C]=[C]C3([C][C][C][C]3)C12[C];243.2106:[C]1[C][C]([C]C2=C([C])[C]=[C]C([C][C])([C])C12[C])C(=[C])[C];257.2253:[C]1[C][C]([C]C2=C([C])[C]=[C]C3([C][C][C][C]3)C12[C])C(=[C])[C] 448.370516156 CNP0088440 C32H48O 79.0551:[C6H9-2H]+;81.0701:[C6H10-H]+;83.0861:[C6H10]+H+;91.0555:[C7H9-2H]+;93.0709:[C7H9]+;95.086:[C7H12-H]+;96.09:[C7H12]+;97.1011:[C7H12]+H+;105.0696:[C8H8]+H+;107.0857:[C8H11]+;109.101:[C8H13]+;111.1181:[C8H13+H]+H+;119.0851:[C9H13-2H]+;121.101:[C9H13]+;123.1173:[C9H13+H]+H+;125.0964:[C8H13O]+;125.1307:[C9H15+H]+H+;133.1019:[C10H13]+;135.1171:[C10H15]+;137.132:[C10H15+H]+H+;138.1335:[C10H16+H]+H+;145.1016:[C11H15-2H]+;147.1162:[C11H15]+;149.1329:[C11H15+H]+H+;159.1148:[C12H15]+;161.133:[C12H18-H]+;173.1313:[C13H19-2H]+;175.1492:[C13H19]+;177.1641:[C13H19+H]+H+;185.1306:[C14H17]+;187.1488:[C14H20-H]+;189.1637:[C14H20]+H+;201.1634:[C15H20]+H+;203.1792:[C15H22]+H+;205.1966:[C15H22+2H]+H+;215.1803:[C16H22]+H+;217.1949:[C16H22+2H]+H+;243.2106:[C18H26]+H+;257.2253:[C19H27+H]+H+ UHFFFAOYSA YDZHZRCGUOPLTM 312.1760669707024 79.0551_94.5;81.0701_236.1;83.0861_101.7;91.0555_132.6;93.0709_165.3;95.086_999.0;96.09_110.8;97.1011_132.6;105.0696_105.3;107.0857_218.0;109.101_290.6;111.1181_81.7;119.0851_254.3;121.101_254.3;123.1173_254.3;125.0964_454.1;125.1307_76.3;133.1019_326.9;135.1171_345.1;137.132_148.9;138.1335_72.7;145.1016_141.7;147.1162_138.0;149.1329_272.5;159.1148_161.7;161.133_435.9;173.1313_90.8;175.1492_119.9;177.1641_98.1;185.1306_74.5;187.1488_272.5;189.1637_218.0;201.1634_98.1;203.1792_98.1;205.1966_110.8;215.1803_139.9;217.1949_254.3;243.2106_199.8;257.2253_72.7 39 54 1954 1954_CNP0088440 1.0 0.3945036431583458 InChI=1S/C27H48N2O3/c1-17(25(32)28-19-10-8-7-9-11-19)20-12-14-27(6)15-13-21(18(2)23(27)24(20)31)29-22(30)16-26(3,4)5/h17-21,23-24,31H,7-16H2,1-6H3,(H,28,32)(H,29,30) 1201.0;1173.0;973.0;305.0;1156.0;1492.0;665.0;1392.0;1156.0;1309.0;1201.0;1001.0;1101.0;1201.0;1001.0;1044.0;1101.0;1201.0;1001.0;808.0;1201.0;1256.0 2 79.0551:[C][C]C([C])([C])[C];81.0701:[C][C]C([C])([C])[C];83.0861:[C]1[C][C][C][C][C]1;95.086:[C]([C])[C]([C])[C][C][C];96.09:[C]([C]C([C])([C])[C])=[N];97.1011:[C]([C])[C]([C])[C][C][C];101.0602:[C]([C])([C][C][O])[C][O];107.0857:[C]1[C][C][C]([C])[C][C]1[C];109.101:[C]1[C][C][C]([C])[C][C]1[C];111.1181:[C]1[C][C][C]([C])[C][C]1[C];121.101:[C]1[C][C][C]([C])[C]C1([C])[C];123.1173:[C]1[C][C][C]([C])[C]C1([C])[C];125.0964:[C]1[C][C][C]([C]C1([C])[C])[O];125.1307:[C]1[C][C][C]([C])[C]C1([C])[C];135.1171:[C]([C])C1([C])[C][C][C][C]([C])[C]1;137.132:[C]([C])C1([C])[C][C][C][C]([C])[C]1;138.1335:[C]1[C][C][C][C]([C]1)N=[C][C][C];145.1016:[C][C][C]([C]([C])C(=[N])[O])[C][O];147.1162:[C]1[C][C][C][C]([C]1)N=[C][C]([C])[C];185.1306:[C]1[C][C]([C]([C])C(=[N])[O])[C]([C][C]1[C])[O];203.1792:[C]1[C][C]([C]([C])[C][C]1[C])N=[C][C]C([C])([C])[C];217.1949:[C]1[C][C]([C]([C])[C]C1([C])[C])N=[C][C]C([C])([C])[C] 448.366493396 CNP0308109 C27H48N2O3 79.0551:[C6H9-2H]+;81.0701:[C6H9]+;83.0861:[C6H11]+;95.086:[C7H12-H]+;96.09:[C6H10N]+;97.1011:[C7H12]+H+;101.0602:[C5H8O2]+H+;107.0857:[C8H13-2H]+;109.101:[C8H13]+;111.1181:[C8H13+H]+H+;121.101:[C9H15-2H]+;123.1173:[C9H15]+;125.0964:[C8H13O]+;125.1307:[C9H15+H]+H+;135.1171:[C10H17-2H]+;137.132:[C10H17]+;138.1335:[C9H14N+H]+H+;145.1016:[C7H12NO2+2H]+H+;147.1162:[C10H15N-2H]+;185.1306:[C10H16NO2+2H]+H+;203.1792:[C14H22N-H]+;217.1949:[C15H24N-H]+ UHFFFAOYSA UOOTXJCACVIGDF 123.15459572678584 79.0551_94.5;81.0701_236.1;83.0861_101.7;95.086_999.0;96.09_110.8;97.1011_132.6;101.0602_114.4;107.0857_218.0;109.101_290.6;111.1181_81.7;121.101_254.3;123.1173_254.3;125.0964_454.1;125.1307_76.3;135.1171_345.1;137.132_148.9;138.1335_72.7;145.1016_141.7;147.1162_138.0;185.1306_74.5;203.1792_98.1;217.1949_254.3 22 54 1954 1954_CNP0308109 0.6454692506776651 1.0 InChI=1S/C32H58N2O5/c1-3-5-6-7-10-13-28(35)14-11-8-9-12-15-29(31(37)38)30(36)16-18-32(39)21-26(20-25-17-19-34-23-25)27(22-32)24-33-4-2/h17,19,23,26-30,33-36,39H,3-16,18,20-22,24H2,1-2H3,(H,37,38) 348.0;348.0;896.0;696.0;796.0;1774.0;796.0;853.0;896.0;853.0;1244.0;1144.0;1044.0;1244.0;908.0;808.0;708.0;696.0;696.0;653.0;653.0;448.0;348.0;696.0;753.0;808.0 2 57.07:[C]([C])[C][C];85.1006:[C]([C])[C][C][C][C];89.0601:[C]([C])[C]C(=O)[O];115.0742:[C]([C])[C][C][C]C(=O)[O];215.1276:[C]([C][C][C][C]([C])[O])[C][C][C]([C][O])C(=O)[O];237.2216:[C]([C])[N][C][C]1[C]C([C][C])([C][C]1[C]c([c][c])[c])[O];283.2617:[C]([C])[C][C][C][C][C][C]([C][C][C][C][C][C][C][C]([C][C])[O])[O];296.1984:[C]([C][C]([C]C(=O)[O])[O])C1([C][C]([C]c2[c][c]n[c]2)[C]([C]1)[C])[O];297.1877:[C]([C])[N][C][C]1[C]C([C][C][C]([C]([C][C][C])C(=O)[O])[O])([C][C]1)[O];311.1884:[C]([C][C]([C]C(=O)[O])[O])C1([C][C]([C]c2[c][c]n[c]2)[C]([C]1)[C][N])[O];313.2042:[C]([C])[C][C][C]([C][C][C][C][C][C][C]([C]([C][C][C][O])[O])C(=O)[O])[O];314.2077:[C]([C])[C][C][C]([C][C][C][C][C][C][C]([C]([C][C][C][O])[O])C(=O)[O])[O];315.2082:[C]([C])[C][C][C]([C][C][C][C][C][C][C]([C]([C][C][C][O])[O])C(=O)[O])[O];327.2183:[C]([C])[C][C][C][C]([C][C][C][C][C][C][C]([C]([C][C][C][O])[O])C(=O)[O])[O];331.2146:[C]([C])[N][C][C]1[C]C([C][C][C][C]([C])C(=O)[O])([C][C]1[C]c2[c][c]n[c]2)[O];332.219:[C]([C])[N][C][C]1[C]C([C][C][C][C]([C])C(=O)[O])([C][C]1[C]c2[c][c]n[c]2)[O];333.2187:[C]([C])[N][C][C]1[C]C([C][C][C][C]([C])C(=O)[O])([C][C]1[C]c2[c][c]n[c]2)[O];333.2477:[C]([C])[N][C][C]1[C]C([C][C][C]([C][C][C][C])[O])([C][C]1[C]c2[c][c]n[c]2)[O];334.2499:[C]([C])[N][C][C]1[C]C([C][C][C]([C][C][C][C])[O])([C][C]1[C]c2[c][c]n[c]2)[O];335.2068:[C]([C])[C][C]([C]([C][C]C1([C][C]([C]c2[c][c]n[c]2)[C]([C]1)[C])[O])[O])C(=O)[O];349.2246:[C]([C])[C][C][C]([C]([C][C]C1([C][C]([C]c2[c][c]n[c]2)[C]([C]1)[C])[O])[O])C(=O)[O];350.2285:[C]([C])[N][C][C]1[C]C([C][C][C]([C]([C])C(=O)[O])[O])([C][C]1[C]c2[c][c]n[c]2)[O];351.2299:[C]([C])[N][C][C]1[C]C([C][C][C]([C]([C])C(=O)[O])[O])([C][C]1[C]c2[c][c]n[c]2)[O];355.2832:[C]([C])[N][C][C]1[C]C([C][C][C]([C]([C][C][C][C][C][C])C(=O)[O])[O])([C][C]1[C])[O];365.263:[C]([C][C])[C][C][C]([C]([C][C]C1([C][C]([C]c2[c][c]n[c]2)[C]([C]1)[C])[O])[O])C(=O)[O];473.3342:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C]([C]([C][C]C1([C][C]([C]c2[c][c]n[c]2)[C][C]1)[O])[O])C(=O)[O] 550.434572956 CNP0094796 C32H58N2O5 57.07:[C4H9]+;85.1006:[C6H13]+;89.0601:[C4H6O2+2H]+H+;115.0742:[C6H10O2]+H+;215.1276:[C11H20O4-H]+;237.2216:[C15H24NO+2H]+H+;283.2617:[C18H36O2-H]+;296.1984:[C16H23NO4+2H]+H+;297.1877:[C16H29NO4-2H]+;311.1884:[C16H24N2O4+2H]+H+;313.2042:[C17H31O5-2H]+;314.2077:[C17H31O5-H]+;315.2082:[C17H31O5]+;327.2183:[C18H33O5-2H]+;331.2146:[C19H29N2O3-2H]+;332.219:[C19H29N2O3-H]+;333.2187:[C19H29N2O3]+;333.2477:[C20H33N2O2]+;334.2499:[C20H33N2O2]+H+;335.2068:[C19H29NO4]+;349.2246:[C20H31NO4]+;350.2285:[C19H31N2O4-H]+;351.2299:[C19H31N2O4]+;355.2832:[C20H37NO4]+;365.263:[C21H33NO4+H]+H+;473.3342:[C29H48NO4-H]+ UHFFFAOYSA KPSZFRNHUVCRCO 239.54410643114844 57.07_9.1;85.1006_11.1;89.0601_7.1;115.0742_7.2;215.1276_6.7;237.2216_5.8;283.2617_6.4;296.1984_40.5;297.1877_8.7;311.1884_8.7;313.2042_637.0;314.2077_110.0;315.2082_9.7;327.2183_7.2;331.2146_999.0;332.219_159.3;333.2187_10.4;333.2477_7.2;334.2499_8.3;335.2068_8.3;349.2246_81.1;350.2285_13.3;351.2299_8.5;355.2832_9.0;365.263_8.5;473.3342_6.2 26 46 1442 1442_CNP0094796 1.0 0.7342898857551997 InChI=1S/C33H58O6/c1-3-4-5-6-7-8-9-10-11-12-13-15-19-29(35)25-31(36)32-22-21-30(39-32)20-17-14-16-18-28(34)24-27-23-26(2)38-33(27)37/h15,19,23,26,28-32,34-36H,3-14,16-18,20-22,24-25H2,1-2H3 348.0;348.0;1060.0;696.0;348.0;1244.0;1244.0;696.0;972.0;448.0;696.0;1044.0;908.0;708.0;808.0;896.0;348.0;448.0;1244.0;1508.0;448.0;1144.0 2 57.07:[C]([C])[C][C];85.1006:[C]([C])[C][C][C][C];89.0601:[C]([C])([C][C][O])[O];97.1024:[C]([C])[C][C][C][C]=[C];111.0441:[C]1([C])[C]=C([C])C(=O)O1;115.0742:[C]([C])=[C][C]([C][C][O])[O];210.1167:[C]([C][C][C])[C][C]([C]C1=[C][C]([C])OC1=O)[O];283.2617:[C]([C])[C][C][C][C][C][C][C][C][C][C][C]=[C][C]([C][C]([C])[O])[O];295.1938:[C]([C][C][C][C]1[C][C][C]([C][O])O1)[C][C][C]C2=[C][C]([C])OC2=O;296.1984:[C]([C])[C]=[C][C]([C][C]([C]1[C][C][C]([C][C][C][C][C][C][O])O1)[O])[O];311.1884:[C]([C][C][C][C]1[C][C][C]([C][O])O1)[C][C]([C]C2=[C][C]([C])OC2=O)[O];313.2042:[C]([C][C][C][C]1[C][C][C]([C][O])O1)[C][C]([C]C2=[C][C]([C])OC2=O)[O];314.2077:[C]([C][C][C][C]O[C]([C])[C]([C])[O])[C][C]([C]C1=[C][C]([C])OC1=O)[O];315.2082:[C]([C][C][C][C]1[C][C][C]([C]([C])[O])O1)[C][C]([C][C]C(=O)O[C][C])[O];327.2183:[C]([C][C][C][C]1[C][C][C]([C]([C])[O])O1)[C][C]([C]C2=[C][C]([C])OC2=O)[O];329.1997:[C]([C][C][C][C]O[C][C]([C][C][O])[O])[C][C]([C]C1=[C][C]([C])OC1=O)[O];335.2068:[C]([C])[C]=[C][C]([C][C]([C]1[C][C][C]([C][C][C][C][C][C]([C][C]=[C])[O])O1)[O])[O];349.2246:[C]([C])[C][C]=[C][C]([C][C]([C]1[C][C][C]([C][C][C][C][C][C]([C][C]=[C])[O])O1)[O])[O];351.2299:[C]([C][C][C][C]1[C][C][C]([C]([C][C]([C])[O])[O])O1)[C][C][C]C2=[C][C]([C])OC2=O;355.2832:[C]([C])[C][C][C][C][C]=[C][C]([C][C]([C]1[C][C][C]([C][C][C][C][C][C][O])O1)[O])[O];365.263:[C]([C])[C][C][C]=[C][C]([C][C]([C]1[C][C][C]([C][C][C][C][C][C]([C][C]=[C])[O])O1)[O])[O];473.3342:[C]([C])[C][C][C][C][C][C][C]=[C][C]([C][C]([C]1[C][C][C]([C][C][C][C][C][C][C]C2=[C][C]([C])OC2=O)O1)[O])[O] 550.423339576 CNP0411873 C33H58O6 57.07:[C4H9]+;85.1006:[C6H13]+;89.0601:[C4H7O2+H]+H+;97.1024:[C7H12]+H+;111.0441:[C6H7O2]+;115.0742:[C6H10O2]+H+;210.1167:[C12H19O3-H]+;283.2617:[C18H34O2]+H+;295.1938:[C17H25O4+H]+H+;296.1984:[C17H30O4-2H]+;311.1884:[C17H27O5]+;313.2042:[C17H27O5+H]+H+;314.2077:[C17H27O5+2H]+H+;315.2082:[C17H28O5+2H]+H+;327.2183:[C18H29O5+H]+H+;329.1997:[C17H27O6+H]+H+;335.2068:[C20H33O4-2H]+;349.2246:[C21H35O4-2H]+;351.2299:[C20H30O5]+H+;355.2832:[C21H38O4]+H+;365.263:[C22H37O4]+;473.3342:[C29H47O5-2H]+ UHFFFAOYSA AUCHBJUXUHQMBA 175.8948145446594 57.07_9.1;85.1006_11.1;89.0601_7.1;97.1024_9.6;111.0441_6.8;115.0742_7.2;210.1167_5.9;283.2617_6.4;295.1938_347.5;296.1984_40.5;311.1884_8.7;313.2042_637.0;314.2077_110.0;315.2082_9.7;327.2183_7.2;329.1997_5.9;335.2068_8.3;349.2246_81.1;351.2299_8.5;355.2832_9.0;365.263_8.5;473.3342_6.2 22 46 1442 1442_CNP0411873 0.9092594977733179 1.0 InChI=1S/C26H30N2O7/c1-14-13-34-21-11-22-19(9-18(14)21)15(2)20(26(33)35-22)10-24(30)27-8-7-23(29)28-12-16-3-5-17(6-4-16)25(31)32/h9,11,13,16-17H,3-8,10,12H2,1-2H3,(H,27,30)(H,28,29)(H,31,32) 1508.0;696.0;1256.0;1968.0;1772.0;1056.0;908.0;961.0;1013.0;1504.0;1156.0;865.0;1529.0;1529.0;908.0;1056.0;808.0;708.0;448.0;348.0;348.0;1161.0;1365.0;1656.0;1656.0 2 189.0586:[c]1[c]oc2[c]c(c([c]c12)[c][C])oc=O;199.0436:[c]1[c]oc2[c]c3c([c]c12)c([C])[c]c(=O)o3;207.07:[C]([C]C(=N[C])[O])N=C([C]c([c][C])c=O)[O];217.0533:c1([C])c2[c][c]c([c]c2oc(c1[C][C][O])=O)o;217.0894:c1([C])[c]oc([c]c2[c]c([C])c([C])c(=O)o2)[c]1;225.079:[C]([C]C(=N[C])[O])N=C([C]c([c][C])c(=O)o)[O];235.0995:[C]1[C][C]([C][C][C]1C(=O)[O])[C]N=[C][C][C]N=[C][O];241.0395:[c]1[c]oc2[c]c3c([c]c12)c([C])c([C][C][O])c(=O)o3;243.089:c1([C])[c]oc2[c]c(c([c]c12)c([C])[c][C]C(=[N])[O])o;251.0936:[C]([C]C(=N[C][C][C])[O])N=C([C]c([c][C])c(=O)o)[O];253.1091:[C]([C])N=C([C][c]c([C])c1[c]c2c([C])[c]oc2[c][c]1)[O];255.0919:c1([C])[c]oc2[c]c3c([c]c12)c([C])c([C][C]=[N])c(=O)o3;261.0822:[C]([C]C(=[N])[O])N=C([C]c1c([C])c([c])c([c])oc1=O)[O];262.0854:[C]([C]C(=[N])[O])N=C([C]c1c([C])c([c])c([c])oc1=O)[O];269.1035:c1([C])[c]oc2[c]c3c([c]c12)c([C])c([C][C]=N[C])c(=O)o3;271.1216:[C]([C])N=C([C][c]c([C])c1[c]c2c([C])[c]oc2[c]c1o)[O];279.0897:[C]([C])N=[C][C]c1c([C])c2[c]c3c([C])[c]oc3[c]c2oc1=O;280.093:[C]([C])N=[C][C]c1c([C])c2[c]c3c([C])[c]oc3[c]c2oc1=O;297.1002:[C]([C])N=C([C]c1c([C])c2[c]c3c([C])[c]oc3[c]c2oc1=O)[O];298.1036:[C]([C])N=C([C]c1c([C])c2[c]c3c([C])[c]oc3[c]c2oc1=O)[O];299.1022:[C]([C])N=C([C]c1c([C])c2[c]c3c([C])[c]oc3[c]c2oc1=O)[O];315.1105:[C]([C][C][O])N=C([C]c1c([C])c2[c]c3[c][c]oc3[c]c2oc1=O)[O];316.1119:[C]([C]C(=[N])[O])N=C([C][c]c(=O)oc1[c]c2c([c][c]1)c([C])[c]o2)[O];427.1427:[C]([C][C][C]N=C([C][C]N=C([C][c]c(=O)oc1[c]c2c([c][c]1)c([C])[c]o2)[O])[O])[C]C(=O)[O];428.1449:[C]([C][C][C]N=C([C][C]N=C([C][c]c(=O)oc1[c]c2c([c][c]1)c([C])[c]o2)[O])[O])[C]C(=O)[O] 482.2053012999999 CNP0329196 C26H30N2O7 189.0586:[C11H6O3+2H]+H+;199.0436:[C12H6O3]+H+;207.07:[C10H13N2O3-2H]+;217.0533:[C12H8O4]+H+;217.0894:[C13H10O3+2H]+H+;225.079:[C10H13N2O4]+;235.0995:[C12H17N2O3-2H]+;241.0395:[C14H9O4]+;243.089:[C14H12NO3]+H+;251.0936:[C12H16N2O4-H]+;253.1091:[C16H16NO2-H]+;255.0919:[C15H10NO3+2H]+H+;261.0822:[C13H13N2O4]+;262.0854:[C13H13N2O4]+H+;269.1035:[C16H12NO3+2H]+H+;271.1216:[C16H16NO3]+H+;279.0897:[C17H14NO3-H]+;280.093:[C17H14NO3]+;297.1002:[C17H16NO4-H]+;298.1036:[C17H16NO4]+;299.1022:[C17H16NO4]+H+;315.1105:[C17H14NO5+2H]+H+;316.1119:[C16H14N2O5+H]+H+;427.1427:[C22H23N2O7]+;428.1449:[C22H23N2O7]+H+ UHFFFAOYSA LGPWEDBFIDYQAL 354.4595294314948 189.0586_78.6;199.0436_25.5;207.07_61.6;217.0533_9.8;217.0894_53.1;225.079_46.8;235.0995_23.4;241.0395_9.6;243.089_46.8;251.0936_16.6;253.1091_23.4;255.0919_8.9;261.0822_467.6;262.0854_63.8;269.1035_9.6;271.1216_48.9;279.0897_658.9;280.093_99.9;297.1002_999.0;298.1036_167.9;299.1022_31.9;315.1105_85.0;316.1119_27.6;427.1427_13.4;428.1449_9.4 25 33 678 678_CNP0329196 1.0 0.9295837678686006 InChI=1S/C25H29F3O6/c1-16(18-15-19-22(2,3)20(29)11-13-23(19,4)34-33-18)12-14-32-21(30)24(31-5,25(26,27)28)17-9-7-6-8-10-17/h6-13,18-19H,14-15H2,1-5H3 348.0;844.0;1784.0;360.0;796.0;720.0;1156.0;1196.0;1044.0;1144.0;942.0;612.0;712.0;1818.0;1056.0;832.0;1032.0;1392.0;1292.0;1168.0;978.0;978.0;808.0;708.0;1392.0;1144.0;1244.0 2 189.0586:[c]1[c][c][c]c([c]1)[C](C(F)(F)F)O[C];199.0436:[c]1[c][c][c]c([c]1)C([C]=O)([C](F)F)O[C];207.07:[c]([c])c([c][c])C([C]=O)(C(F)(F)F)O[C];217.0533:[c]1[c][c][c]c([c]1)C([C]=O)(C(F)(F)F)O[C];217.0894:[c]1[c][c][c]c([c]1)[C](C(=O)O[C][C]=[C][C])O[C];218.0106:[c]1[c][c][c]c([c]1)C(C(=O)[O])(C(F)(F)F)[O];225.079:[C]([C]=C([C])[C])OC([C](C(F)(F)F)O[C])=O;243.089:[c]1[c][c][c]c([c]1)C(C(=O)O[C][C])([C](F)F)O[C];251.0936:[C](=[C][C]=O)C1([C])[C][C][C](C([C])=[C][C]O[C]=O)OO1;253.1091:[C](=[C][C]=O)C1([C])[C][C][C](C([C])=[C][C]O[C]=O)OO1;255.0919:[C]([C]=C([C])[C]([C])[O])OC([C](C(F)(F)F)O[C])=O;261.0822:[c]1[c][c][c]c([c]1)C(C(=O)O[C][C])(C(F)(F)F)O[C];262.0854:[c]1[c][c][c]c([c]1)C(C(=O)O[C][C])(C(F)(F)F)O[C];263.0608:[C]([C]=C([C])[C][O])OC(C([c][c])(C(F)(F)F)O[C])=O;263.0852:[c]1[c][c][c]c([c]1)[C](C(=O)O[C][C]=C([C])[C]O[O])O[C];269.1035:[c]1[c][c][c]c([c]1)C(C(=O)O[C][C]=[C][C])([C](F)F)O[C];271.1216:[c]1[c][c][c]c([c]1)C(C(=O)O[C][C]=[C][C])([C](F)F)O[C];279.0897:[c]1[c][c][c]c([c]1)C(C(=O)O[C][C]=C([C])[C])([C](F)F)O[C];280.093:[c]1[c][c][c]c([c]1)C(C(=O)O[C][C]=C([C])[C])([C](F)F)O[C];281.0899:[c]1[c][c][c]c([c]1)[C](C(=O)O[C][C]=C([C])[C][C])C(F)(F)F;297.1002:[c]1[c][c][c]c([c]1)C(C(=O)O[C][C]=C([C])[C][O])([C](F)F)O[C];298.1036:[c]1[c][c][c]c([c]1)C(C(=O)O[C][C]=C([C])[C][O])([C](F)F)O[C];299.1022:[c]1[c][c][c]c([c]1)C(C(=O)O[C][C]=C([C])[C])(C(F)(F)F)O[C];315.1105:[c]1[c][c][c]c([c]1)C(C(=O)O[C][C]=C([C])[C][C])(C(F)(F)F)O[C];316.1119:[c]1[c][c][c]c([c]1)C(C(=O)O[C][C]=C([C])[C]O[O])([C](F)F)O[C];427.1427:[c]1[c][c][c]c([c]1)C(C(=O)O[C][C]=[C][C]2[C][C]C([C])([C]=[C][C]=O)OO2)(C(F)(F)F)O[C];428.1449:[c]1[c][c][c]c([c]1)C(C(=O)O[C][C]=[C][C]2[C][C]C([C])([C]=[C][C]=O)OO2)(C(F)(F)F)O[C] 482.191623308 CNP0203105 C25H29F3O6 189.0586:[C9H8F3O]+;199.0436:[C10H8F2O2]+H+;207.07:[C9H7F3O2+2H]+H+;217.0533:[C10H8F3O2]+;217.0894:[C13H14O3-H]+;218.0106:[C9H5F3O3]+;225.079:[C9H10F3O3+H]+H+;243.089:[C12H11F2O3+H]+H+;251.0936:[C13H15O5]+;253.1091:[C13H15O5+H]+H+;255.0919:[C10H12F3O4+H]+H+;261.0822:[C12H11F3O3]+H+;262.0854:[C12H11F3O3+H]+H+;263.0608:[C11H11F3O4-H]+;263.0852:[C14H15O5]+;269.1035:[C14H14F2O3]+H+;271.1216:[C14H14F2O3+2H]+H+;279.0897:[C15H15F2O3-2H]+;280.093:[C15H15F2O3-H]+;281.0899:[C15H13F3O2-H]+;297.1002:[C15H15F2O4]+;298.1036:[C15H15F2O4]+H+;299.1022:[C15H15F3O3-H]+;315.1105:[C16H17F3O3]+H+;316.1119:[C15H15F2O5+2H]+H+;427.1427:[C21H20F3O6+H]+H+;428.1449:[C21H20F3O6+2H]+H+ UHFFFAOYSA CNUUNKCYGCRKQX 329.49982492586 189.0586_78.6;199.0436_25.5;207.07_61.6;217.0533_9.8;217.0894_53.1;218.0106_10.8;225.079_46.8;243.089_46.8;251.0936_16.6;253.1091_23.4;255.0919_8.9;261.0822_467.6;262.0854_63.8;263.0608_12.1;263.0852_15.7;269.1035_9.6;271.1216_48.9;279.0897_658.9;280.093_99.9;281.0899_9.8;297.1002_999.0;298.1036_167.9;299.1022_31.9;315.1105_85.0;316.1119_27.6;427.1427_13.4;428.1449_9.4 27 33 678 678_CNP0203105 0.964360019866946 0.9066463645844356 InChI=1S/C28H26N4O4/c1-17-13-25(33)27(28(35)32(17)12-9-19-16-31-22-6-4-3-5-20(19)22)21(15-26(34)36-2)18-7-8-23-24(14-18)30-11-10-29-23/h3-8,10-11,13-14,16,21,31,33H,9,12,15H2,1-2H3 1572.0;808.0;1834.0;448.0;1001.0;1201.0;1156.0;796.0;696.0;2186.0;2077.0;1213.0;853.0;1113.0;960.0;1060.0;653.0;1101.0;1001.0;917.0;917.0;958.0;1201.0;1772.0;1013.0;1013.0 2 189.0586:[c]1[c]n[c]c([c][c][C][C]C(=O)O[C])n1;199.0436:[c]1[c]c([c]c2c1n[c][c]n2)[C][C]C(=O)[O];207.07:[c]([C])[c]c(c([C]([C]C(=O)O[C])[c])c=O)[O];217.0894:[c]1[c]c([c]c2c1n[c][c]n2)[C][C]C(=O)O[C];225.079:[c]1[c]c([c]c2c1n[c][c]n2)[C]([C])c([c][O])c=O;235.0995:[c]1[c]c([c]c2c1n[c][c]n2)[C]([C])[c]c([c][c][C])[O];243.089:[c]1[c]c([c]c2c1n[c][c]n2)[C]([C]C(=O)[O])[c][c][O];251.0936:[c]1[c][c]c2c([C][C]n3[c][c]c([c]c3=O)[O])[c]nc2[c]1;253.1091:[c]1[c][c]c2c([C][C]n3[c][c]c([c]c3=O)[O])[c]nc2[c]1;255.0919:[c]1[c]c([c]c([c]1)n[c][c])[C]([C]C(=O)O[C])[c]c([c])[O];261.0822:[c]1[c]n[c]c([c][c][C]([C]C(=O)O[C])c([c][O])c=O)n1;262.0854:[c]1[c]c([c]c2c1n[c][c]n2)[C]([C][C]=O)[c]c([c][c][C])[O];263.0608:[c]1[c]c([c]c2c1n[c][c]n2)[C]c3c([c]c([C])nc3=O)[O];263.0852:[c]1[c]c([c]c2c1n[c][c]n2)[C]([C][C]=O)[c]c([c][c][C])[O];269.1035:[c]1[c]c([c]c2c1n[c][c]n2)[C]([C]C(=O)O[C])[c]c([c])[O];271.1216:[c]1[c]c([c]c2c1n[c][c]n2)[C]([C]C(=O)O[C])[c]c([c])[O];279.0897:[c]1[c]c([c]c2c1n[c][c]n2)[C]([C])c3c([c]c([C])nc3=O)[O];280.093:[c]1[c]c([c]c2c1n[c][c]n2)[C]([C]C(=O)O[C])[c]c([c][c])[O];281.0899:[c]1[c]c([c]c2c1n[c][c]n2)[C]([C]C(=O)O[C])[c]c([c][c])[O];297.1002:[c]1[c]c([c]c2c1n[c][c]n2)[C]([C]C(=O)O[C])c(c([c])[O])c=O;298.1036:[c]1[c]c([c]c2c1n[c][c]n2)[C]([C]C(=O)O[C])c(c([c])[O])c=O;299.1022:[c]1[c]c([c]c2c1n[c][c]n2)[C]([C]C(=O)O[C])c([c][O])c([n])=O;315.1105:[c]1[c]c([c]c2c1n[c][c]n2)[C]([C]C(=O)O[C])c([c][O])c(n[C])=O;316.1119:[c]1[c][c]c2c([C][C]n3c([C])[c]c(c([C]c([c])[c])c3=O)[O])[c]nc2[c]1;427.1427:[c]1[c][c]c2c([C][C]nc(c([C]([C]C(=O)[O])c3[c][c]c4c([c]3)n[c][c]n4)[c][O])=O)[c]nc2[c]1;428.1449:[c]1[c][c]c2c([C][C]nc(c([C]([C]C(=O)[O])c3[c][c]c4c([c]3)n[c][c]n4)[c][O])=O)[c]nc2[c]1 482.1954053120001 CNP0396457 C28H26N4O4 189.0586:[C10H9N2O2]+;199.0436:[C11H8N2O2-H]+;207.07:[C11H11O4]+;217.0894:[C12H11N2O2+H]+H+;225.079:[C13H9N2O2]+;235.0995:[C15H13N2O-2H]+;243.089:[C13H9N2O3+H]+H+;251.0936:[C15H12N2O2-H]+;253.1091:[C15H12N2O2]+H+;255.0919:[C15H13NO3]+;261.0822:[C13H10N2O4+2H]+H+;262.0854:[C16H12N2O2-2H]+;263.0608:[C15H11N3O2-2H]+;263.0852:[C16H12N2O2-H]+;269.1035:[C15H13N2O3]+;271.1216:[C15H13N2O3+H]+H+;279.0897:[C16H13N3O2]+;280.093:[C16H13N2O3-H]+;281.0899:[C16H13N2O3]+;297.1002:[C16H13N2O4]+;298.1036:[C16H13N2O4]+H+;299.1022:[C15H12N3O4]+H+;315.1105:[C16H14N3O4+2H]+H+;316.1119:[C20H18N2O2-2H]+;427.1427:[C24H19N4O4]+;428.1449:[C24H19N4O4]+H+ UHFFFAOYSA FXQBKQQYVWCKRF 321.3694437513745 189.0586_78.6;199.0436_25.5;207.07_61.6;217.0894_53.1;225.079_46.8;235.0995_23.4;243.089_46.8;251.0936_16.6;253.1091_23.4;255.0919_8.9;261.0822_467.6;262.0854_63.8;263.0608_12.1;263.0852_15.7;269.1035_9.6;271.1216_48.9;279.0897_658.9;280.093_99.9;281.0899_9.8;297.1002_999.0;298.1036_167.9;299.1022_31.9;315.1105_85.0;316.1119_27.6;427.1427_13.4;428.1449_9.4 26 33 678 678_CNP0396457 0.9416984273562525 0.8668114260403708 InChI=1S/C28H26N4O4/c1-36-20-11-9-18(10-12-20)22(26-27(34)31-24-8-4-5-15-32(24)28(26)35)16-25(33)29-14-13-19-17-30-23-7-3-2-6-21(19)23/h2-12,15,17,22,30,34H,13-14,16H2,1H3,(H,29,33) 696.0;1572.0;961.0;1572.0;1423.0;1729.0;1001.0;808.0;1001.0;2341.0;1223.0;808.0;708.0;908.0;1101.0;808.0;448.0;348.0;1266.0;1266.0;1101.0;1001.0;1520.0;1377.0;1277.0 2 189.0586:[c]1[c][c]c2nc(c([C][C])c(n2[c]1)=O)[O];199.0436:[c]1[c][c]c2nc(c([C][c][c])c(n2[c]1)=O)[O];217.0533:[c]1[c][c]c2nc(c([C][C][C][O])c(n2[c]1)=O)[O];225.079:[c]1[c][c]c2nc(c([C]c([c])[c][c])c(n2[c]1)=O)[O];235.0995:[c]1[c]c([c][c]c1O[C])[C]([C][C][O])c([c][O])c=O;241.0395:[c]1[c][c]c2nc(c([C]([C]C(=[N])[O])[c])c(n2[c]1)=O)[O];243.089:[c]1[c]c([c][c]c1O[C])[C]([C])c2c(n[c]nc2=O)[O];251.0936:[c]1[c][c]c2nc(c([C]c3[c][c][c][c][c]3)c(n2[c]1)=O)[O];253.1091:[c]1[c][c]c(nc([c][C]c2[c][c]c([c][c]2)O[C])[O])n[c]1;255.0919:[c]1[c]c([c][c]c1O[C])[C]([C]C(=N[C][C][c])[O])[c]c=O;261.0822:[c]1[c]c([c][c]c1O[C])[C]([C]C(=[N])[O])c(c([n])[O])c=O;262.0854:[c]1[c][c]c2n[c]c([C]c3[c][c]c([c][c]3)O[C])c(n2[c]1)=O;263.0852:[c]1[c][c]c2n[c]c([C]c3[c][c]c([c][c]3)O[C])c(n2[c]1)=O;269.1035:[c]1[c][c]c2nc(c([C]c3[c][c]c([c][c]3)[O])c(n2[c]1)=O)[O];271.1216:[c]([c])c1nc(c([C]([C])c2[c][c]c([c][c]2)O[C])c(n1)=O)[O];279.0897:[c]1[c][c]c2nc(c([C]([C])c3[c][c]c([c][c]3)[O])c(n2[c]1)=O)[O];280.093:[c]1[c][c]c2nc(c([C]c3[c][c]c([c][c]3)O[C])c(n2[c]1)=O)[O];281.0899:[c]1[c][c]c2nc(c([C]c3[c][c]c([c][c]3)O[C])c(n2[c]1)=O)[O];297.1002:[c]1[c][c]c2c([C][C]N=C([C][C]c(c([n])[O])c=O)[O])[c]nc2[c]1;298.1036:[c]([c])c1nc(c([C]([C][C][O])c2[c][c]c([c][c]2)O[C])c(n1)=O)[O];299.1022:[c]1[c]c([c][c]c1O[C])[C]([C]C(=N[C])[O])c2c(n[c]nc2=O)[O];315.1105:[c]1[c]c([c][c]c1O[C])[C]([C]C(=N[C][C])[O])c2c(n[c]nc2=O)[O];316.1119:[c]1[c][c]c2c([C][C]N=C([C][C](c3[c][c]c([c][c]3)[O])[c])[O])[c]nc2[c]1;427.1427:[c]1[c][c]c2c([C][C]N=C([C][C](c3[c][c]c([c][c]3)[O])c4c(nc([c])nc4=O)[O])[O])[c]nc2[c]1;428.1449:[c]1[c][c]c2c([C][C]N=C([C][C](c3[c][c]c([c][c]3)[O])c4c(nc([c])nc4=O)[O])[O])[c]nc2[c]1 482.195405312 CNP0396019 C28H26N4O4 189.0586:[C10H8N2O2]+H+;199.0436:[C11H7N2O2]+;217.0533:[C11H9N2O3]+;225.079:[C13H9N2O2]+;235.0995:[C13H12O4+2H]+H+;241.0395:[C12H9N3O3-2H]+;243.089:[C13H11N2O3]+;251.0936:[C15H9N2O2+H]+H+;253.1091:[C15H13N2O2]+;255.0919:[C15H15NO3-2H]+;261.0822:[C13H12N2O4]+H+;262.0854:[C16H11N2O2-H]+;263.0852:[C16H11N2O2]+;269.1035:[C15H10N2O3+2H]+H+;271.1216:[C15H13N2O3+H]+H+;279.0897:[C16H12N2O3-H]+;280.093:[C16H13N2O3-H]+;281.0899:[C16H13N2O3]+;297.1002:[C16H15N3O3]+;298.1036:[C16H14N2O4]+;299.1022:[C15H14N3O4-H]+;315.1105:[C16H16N3O4]+H+;316.1119:[C20H18N2O2-2H]+;427.1427:[C24H20N4O4-H]+;428.1449:[C24H20N4O4]+ UHFFFAOYSA IRXUWYKDVDABKU 307.2495701801127 189.0586_78.6;199.0436_25.5;217.0533_9.8;225.079_46.8;235.0995_23.4;241.0395_9.6;243.089_46.8;251.0936_16.6;253.1091_23.4;255.0919_8.9;261.0822_467.6;262.0854_63.8;263.0852_15.7;269.1035_9.6;271.1216_48.9;279.0897_658.9;280.093_99.9;281.0899_9.8;297.1002_999.0;298.1036_167.9;299.1022_31.9;315.1105_85.0;316.1119_27.6;427.1427_13.4;428.1449_9.4 25 33 678 678_CNP0396019 0.9237281689366168 0.8613652187566309 InChI=1S/C28H26N4O4/c1-18-10-11-24(23(15-18)32-29-20-7-4-5-8-21(20)30-32)34-14-6-9-22-26-19(12-13-31(22)2)16-25-27(28(26)33-3)36-17-35-25/h4-5,7-8,10-11,15-16,22H,12-14,17H2,1-3H3 1101.0;1201.0;460.0;1013.0;1058.0;360.0;1959.0;448.0;837.0;1877.0;1584.0;448.0;348.0;1977.0;1684.0;1944.0;1684.0;1584.0;2034.0;1529.0;1324.0;1224.0;1201.0;753.0;1324.0 2 189.0586:C(#[C])[C]c1[c][c]c2c(c1O[C])O[C]O2;199.0436:C(#[C])[C]c1c([C])[c]c2c(c1O[C])O[C]O2;207.07:[c]1[c][c]c2c([c]1)nn(-c3[c]c([C])[c][c][c]3)n2;217.0533:C(#C[C][O])[C]c1[c][c]c2c(c1O[C])O[C]O2;217.0894:C(#[C])[C]c1c([C][C])[c]c2c(c1O[C])O[C]O2;225.079:[c]1[c][c]c2c([c]1)nn(-c3[c]c([C])[c][c]c3[O])n2;235.0995:[c]1[c][c][c]c([c]1)nn-c2[c]c([C])[c][c]c2O[C][C];243.089:C(#[C])[C]1c2c([C][C]N1[C])[c]c3c(c2O[C])O[C]O3;251.0936:[c]1[c][c]c2c([c]1)nn(-c3[c]c([C])[c][c]c3O[C][C])n2;253.1091:C(#C[C]Oc1[c][c]c([C])[c]c1-n2n[c][c]n2)[C][N][C];255.0919:C(#C[C]O[c])[C]1c2c([C][C]N1[C])[c]c3c([c]2)O[C]O3;261.0822:[c]1[c][c]c2c([c]1)nn(-c3[c]c([C])[c][c]c3O[C]C#[C])n2;262.0854:[c]1[c][c]c2c([c]1)nn(-c3[c]c([C])[c][c]c3O[C]C#[C])n2;263.0852:[c]1[c][c]c2c([c]1)nn(-c([c])c([c])O[C]C#C[C][N][C])n2;269.1035:C(#C[C]O[c][c])[C]1c2c([C][C]N1[C])[c]c3c([c]2)O[C]O3;271.1216:C(#C[C]O[c])[C]1c2c([C][C]N1[C])[c][c]c(c2O[C])O[C];279.0897:C(#C[C]O[c][c][c])[C]1c2c([C][C]N1[C])[c]c3c([c]2)O[C]O3;280.093:C(#C[C]O[c][c][c])[C]1c2c([C][C]N1[C])[c]c3c([c]2)O[C]O3;281.0899:C(#C[C]O[c][c][c])[C]c1c([C][C])[c]c2c(c1O[C])O[C]O2;297.1002:C(#C[C]O[c][c][c])[C]1c2c([C][C][N]1)[c]c3c(c2O[C])O[C]O3;298.1036:C(#C[C]O[c][c])[C]1c2c([C][C]N1[C])[c]c3c(c2O[C])O[C]O3;299.1022:C(#C[C]O[c][c])[C]1c2c([C][C]N1[C])[c]c3c(c2O[C])O[C]O3;315.1105:[c]1[c][c]c2c([c]1)nn(-c3[c]c([C])[c][c]c3O[C]C#C[C][N][C][C])n2;427.1427:[c]1[c][c]c2c([c]1)nn(-c3[c]c([C])[c][c]c3O[C]C#C[C]c4[c][c]c5c(c4O[C])O[C]O5)n2;428.1449:[c]1[c][c]c2c([c]1)nn(-[c]c([c])O[C]C#C[C]3c4c([C][C]N3[C])[c]c5c(c4O[C])O[C]O5)n2 482.1954053120001 CNP0366026 C28H26N4O4 189.0586:[C11H7O3+H]+H+;199.0436:[C12H9O3-2H]+;207.07:[C13H10N3-H]+;217.0533:[C12H9O4]+;217.0894:[C13H11O3+H]+H+;225.079:[C13H10N3O]+H+;235.0995:[C15H12N2O-H]+;243.089:[C14H14NO3-H]+;251.0936:[C15H12N3O]+H+;253.1091:[C14H12N4O]+H+;255.0919:[C15H12NO3]+H+;261.0822:[C16H12N3O-H]+;262.0854:[C16H12N3O]+;263.0852:[C15H12N4O-H]+;269.1035:[C16H13NO3+H]+H+;271.1216:[C16H16NO3]+H+;279.0897:[C17H14NO3-H]+;280.093:[C17H14NO3]+;281.0899:[C17H15O4-2H]+;297.1002:[C17H15NO4]+;298.1036:[C17H17NO4-H]+;299.1022:[C17H17NO4]+;315.1105:[C19H17N4O-2H]+;427.1427:[C25H19N3O4+H]+H+;428.1449:[C24H21N4O4-H]+ UHFFFAOYSA NBOZUYWLMORVOX 305.3191101091319 189.0586_78.6;199.0436_25.5;207.07_61.6;217.0533_9.8;217.0894_53.1;225.079_46.8;235.0995_23.4;243.089_46.8;251.0936_16.6;253.1091_23.4;255.0919_8.9;261.0822_467.6;262.0854_63.8;263.0852_15.7;269.1035_9.6;271.1216_48.9;279.0897_658.9;280.093_99.9;281.0899_9.8;297.1002_999.0;298.1036_167.9;299.1022_31.9;315.1105_85.0;427.1427_13.4;428.1449_9.4 25 33 678 678_CNP0366026 0.9213553729968499 0.8388890008770578 InChI=1S/C26H30N2O7/c1-16-12-21(30)25(32)26(35-16)18(17-7-8-20(29)23(13-17)33-2)14-24(31)27-15-19(22-6-5-11-34-22)28-9-3-4-10-28/h5-8,11-13,18-19,29,32H,3-4,9-10,14-15H2,1-2H3,(H,27,31) 710.0;1256.0;1056.0;1256.0;1408.0;1144.0;908.0;1508.0;348.0;348.0;1421.0;448.0;1685.0;1113.0;1213.0;1477.0;1377.0;1158.0;708.0;808.0;610.0 2 189.0586:[c]1[c]c([c]c(c1[O])O[C])[C]([C])[c][c][O];207.07:[c]1[c]c([c]c(c1[O])O[C])[C]([C])c([c][O])o;217.0533:[c]1[c]c([c]c(c1[O])O[C])[C]([C])[c]c(c=O)[O];217.0894:[c]1[c]c([c]c(c1[O])O[C])[C]([C])[c]oc([C])[c];235.0995:[c]1[c]c([c]c(c1[O])O[C])[C]c([c][O])oc([C])[c];241.0395:[c]1[c]c([c]c([c]1)O[C])[C]c2c(c([c]c([C])o2)=O)[O];251.0936:[c]1[c]c([c]c(c1[O])O[C])[C]c(c(c=O)[O])o[c][C];261.0822:[c]1[c]c([c]c(c1[O])O[C])[C]c2c(c([c]c([C])o2)=O)[O];262.0854:[c]1[c]c([c]c(c1[O])O[C])[C]c2c(c([c]c([C])o2)=O)[O];263.0608:[c]1[c]c([c]c(c1[O])O[C])[C]([C][C][O])c(c(c=O)[O])o;263.0852:[c]1[c]c([c]c(c1[O])O[C])[C]c2c(c([c]c([C])o2)=O)[O];279.0897:[c]1[c]c([c]c(c1[O])O[C])[C]([C][C][O])c(c(c([c])=O)[O])o;280.093:[c]1[c]c([c]c(c1[O])O[C])[C]([C]C(=[N])[O])c(c(c=O)[O])o;281.0899:[c]1[c]c([c]c(c1[O])O[C])[C]([C]C(=[N])[O])c(c(c=O)[O])o;297.1002:[c]1[c][c]oc1[C][C]N=C([C][C](c2[c][c]c(c([c]2)O[C])[O])[c])[O];298.1036:[c]1[c][c]oc1[C][C]N=C([C][C](c2[c][c]c(c([c]2)O[C])[O])[c])[O];299.1022:[c]1[c][c]oc1[C]([C]N=C([C][C]c2[c][c]c(c([c]2)O[C])[O])[O])[N];315.1105:[c]1[c]c([c]c([c]1)O[C])[C]([C]C(=N[C])[O])c2c(c([c]c([C])o2)=O)[O];316.1119:[c]1[c]c([c]c([c]1)O[C])[C]([C]C(=N[C])[O])c2c(c([c]c([C])o2)=O)[O];427.1427:[c]1[c][c]oc1[C]([C]N=C([C][C](c2[c][c]c(c([c]2)O[C])[O])c3c(c([c]c([C])o3)=O)[O])[O])[N];428.1449:[c]1[c][c]oc1[C]([C]N=C([C][C](c2[c][c]c(c([c]2)O[C])[O])c3c(c([c]c([C])o3)=O)[O])[O])[N] 482.2053013 CNP0185547 C26H30N2O7 189.0586:[C11H11O3-2H]+;207.07:[C11H11O4]+;217.0533:[C12H11O4-2H]+;217.0894:[C13H14O3-H]+;235.0995:[C13H13O4+H]+H+;241.0395:[C14H11O4-2H]+;251.0936:[C13H12O5+2H]+H+;261.0822:[C14H13O5]+;262.0854:[C14H13O5]+H+;263.0608:[C13H12O6-H]+;263.0852:[C14H13O5+H]+H+;279.0897:[C14H13O6+H]+H+;280.093:[C13H12NO6+H]+H+;281.0899:[C13H12NO6+2H]+H+;297.1002:[C17H17NO4-2H]+;298.1036:[C17H17NO4-H]+;299.1022:[C16H17N2O4-2H]+;315.1105:[C17H16NO5]+H+;316.1119:[C17H16NO5+H]+H+;427.1427:[C22H22N2O7]+H+;428.1449:[C22H22N2O7+H]+H+ UHFFFAOYSA IZDWFHUXJPMIDA 297.35220049613866 189.0586_78.6;207.07_61.6;217.0533_9.8;217.0894_53.1;235.0995_23.4;241.0395_9.6;251.0936_16.6;261.0822_467.6;262.0854_63.8;263.0608_12.1;263.0852_15.7;279.0897_658.9;280.093_99.9;281.0899_9.8;297.1002_999.0;298.1036_167.9;299.1022_31.9;315.1105_85.0;316.1119_27.6;427.1427_13.4;428.1449_9.4 21 33 678 678_CNP0185547 0.9141141953416265 0.8330899981930474 InChI=1S/C25H27FN4O5/c1-35-19-9-7-16(8-10-19)25(34)30-13-12-29(24(33)17-4-2-5-18(26)14-17)15-21(30)23(32)28-20-6-3-11-27-22(20)31/h2,4-5,7-10,14,20-21H,3,6,11-13,15H2,1H3,(H,27,31)(H,28,32) 1213.0;1115.0;1058.0;1115.0;753.0;696.0;1934.0;710.0;1101.0;1001.0;1263.0;961.0;1772.0;1572.0;753.0;2034.0;1013.0;1113.0;1213.0;610.0;710.0;961.0 2 189.0586:[c]1[c]c([c][c]c1O[C])C([N][C][C][N])=O;207.07:[c]1[c]c([c][c]c1O[C])C([N][C]C(=[N])[O])=O;217.0533:[c]1[c]c([c][c]c1O[C])C([N][C]([C])C(=[N])[O])=O;217.0894:[c]1[c]c([c][c]c1O[C])C(N2[C][C][N][C][C]2)=O;235.0995:[c]1[c][c]c([c]c1C(N2[C][C]N([C][C]2)[C]=O)=O)F;243.089:[c]1[c]c([c][c]c1O[C])C([N][C][C][N]C([c][c])=O)=O;251.0936:[c]1[c][c]c([c]c1C(N2[C][C][N][C]([C]2)C(=[N])[O])=O)F;261.0822:[c]1[c][c]c([c]c1C(N2[C][C][N][C]([C]2)C(=N[C])[O])=O)F;262.0854:[c]1[c][c]c([c]c1C(N2[C][C][N][C]([C]2)C(=N[C])[O])=O)F;263.0608:[c]1[c][c]c([c]c1C([N][C][C]C(=N[C]C(=[N])[O])[O])=O)F;263.0852:[c]1[c][c]c([c]c1C(N2[C][C]N([C]([C]2)[C][O])[C]=O)=O)F;269.1035:[c]1[c]c([c][c]c1O[C])C(N2[C][C]N([C][C]2)C([c][c])=O)=O;271.1216:[c]1[c]c([c][c]c1O[C])C(N2[C][C]N([C][C]2)C([c][c])=O)=O;279.0897:[c]1[c][c]c([c]c1C(N2[C][C]N([C]([C]2)C(=[N])[O])[C]=O)=O)F;281.0899:[c]([c][c])c([c])C([N][C][C][N]C(c1[c][c]c([c][c]1)O[C])=O)=O;297.1002:[c]1[c][c]c([c]c1C(N([C][C][N]C(c2[c][c][c][c][c]2)=O)[C])=O)F;298.1036:[c]1[c][c]c([c]c1C(N([C][C][N]C(c2[c][c][c][c][c]2)=O)[C])=O)F;299.1022:[c]1[c][c]c([c]c1C(N([C])[C][C]C(=N[C]2[C][C][C]N=[C]2)[O])=O)F;315.1105:[c]1[c][c]c([c]c1C([N][C][C][N]C(c2[c][c]c([c][c]2)O[C])=O)=O)F;316.1119:[c]1[c][c]c([c]c1C([N][C][C][N]C(c2[c][c]c([c][c]2)O[C])=O)=O)F;427.1427:[c]1[c][c]c([c]c1C(N2[C][C]N([C]([C]2)C(=N[C][C][O])[O])C(c3[c][c]c([c][c]3)O[C])=O)=O)F;428.1449:[c]1[c][c]c([c]c1C(N2[C][C]N([C]([C]2)C(=N[C]C(=[N])[O])[O])C(c3[c][c]c([c][c]3)[O])=O)=O)F 482.196548184 CNP0042232 C25H27FN4O5 189.0586:[C10H11N2O2-2H]+;207.07:[C10H9N2O3+H]+H+;217.0533:[C11H11N2O3-2H]+;217.0894:[C12H14N2O2-H]+;235.0995:[C12H11FN2O2]+H+;243.089:[C13H12N2O3-H]+;251.0936:[C12H12FN3O2+H]+H+;261.0822:[C13H13FN3O2-H]+;262.0854:[C13H13FN3O2]+;263.0608:[C12H10FN3O3]+;263.0852:[C13H12FN2O3]+;269.1035:[C15H15N2O3-2H]+;271.1216:[C15H15N2O3]+;279.0897:[C13H12FN3O3+H]+H+;281.0899:[C16H15N2O3-2H]+;297.1002:[C17H13FN2O2]+H+;298.1036:[C17H13FN2O2+H]+H+;299.1022:[C16H16FN3O2-2H]+;315.1105:[C17H15FN2O3]+H+;316.1119:[C17H15FN2O3+H]+H+;427.1427:[C22H21FN3O5]+H+;428.1449:[C21H18FN4O5+2H]+H+ UHFFFAOYSA NLTHSUNMTSQECO 295.2966887335924 189.0586_78.6;207.07_61.6;217.0533_9.8;217.0894_53.1;235.0995_23.4;243.089_46.8;251.0936_16.6;261.0822_467.6;262.0854_63.8;263.0608_12.1;263.0852_15.7;269.1035_9.6;271.1216_48.9;279.0897_658.9;281.0899_9.8;297.1002_999.0;298.1036_167.9;299.1022_31.9;315.1105_85.0;316.1119_27.6;427.1427_13.4;428.1449_9.4 22 33 678 678_CNP0042232 0.9012879867340875 0.8299602995034732 InChI=1S/C26H30N2O7/c1-5-34-26(31)28-11-9-27(10-12-28)15-18-19(29)13-16(2)22-23(30)21(35-25(18)22)14-17-7-6-8-20(32-3)24(17)33-4/h6-8,13-14,29H,5,9-12,15H2,1-4H3 653.0;1572.0;708.0;1684.0;1213.0;1772.0;1772.0;1672.0;1101.0;1932.0;1932.0;1834.0;1268.0;1168.0;1834.0;753.0;2032.0;1932.0;808.0;1001.0;908.0;808.0;808.0;708.0;1070.0;1170.0 2 189.0586:c1([C])[c]c(c([C])c2c1C(C(=[C])O2)=O)[O];199.0436:c1([C])[c]c([c]c2c1C(C(=[C][c][c])O2)=O)[O];207.07:[c]1[c][c]c(c(c1[C]=C([C]=O)[O])O[C])O[C];217.0533:[c]1[c][c]c(c(c1[C]=C2C([c][c]O2)=O)O[C])[O];217.0894:[C]1[C]N([C][C][N]1)[C]c2c([c]c([C])[c]c2[O])[O];223.0259:[c]([c][c])[c][C]=C1C(c2c([C])[c]c([c]c2O1)[O])=O;235.0995:[C]1[C]N([C][C]N1C(=O)O[C])[C][c]c([c][c][C])[O];241.0395:[c]1[c][c]c(c(c1[C]=C2C(c([c])[c]O2)=O)O[C])O[C];243.089:[C][C]N([C])[C]c1c([c]c([C])c2C(C(=[C])Oc12)=O)[O];251.0936:[C]([C])OC(N1[C][C]N([C][C]1)[C][c]c([c][C]=O)[O])=O;253.1091:[C]([C])OC(N1[C][C]N([C][C]1)[C]c([c][O])c([c])[O])=O;255.0919:[C][C][N][C]c1c([c]c([C])c2C(C(=[C][c][c])Oc12)=O)[O];261.0822:[C]1[C]N([C][C]N1C(=O)[O])[C]c2c([c]c([C])[c]c2[O])[O];262.0854:[C]1[C]N([C][C]N1C(=O)[O])[C]c2c([c]c([C])[c]c2[O])[O];269.1035:[c]([c])[c][C]=C1C(c2c([C])[c]c(c([C][N][C][C])c2O1)[O])=O;271.1216:[C]1[C]N([C][C][N]1)[C]c2c([c]c([C])c3C(C(=[C])Oc23)=O)[O];279.0897:[C]([C])OC(N1[C][C]N([C][C]1)[C]c([c][O])c([c][C]=O)[O])=O;280.093:[C]([C])OC(N1[C][C]N([C][C]1)[C]c([c][O])c([c][C]=O)[O])=O;281.0899:[c]1[c][c][c]c(c1[C]=C2C(c3c([C])[c]c([c]c3O2)[O])=O)O[C];297.1002:[c]1[c][c]c(c(c1[C]=[C]Oc2c([C])c([c]c([C])[c]2)[O])O[C])O[C];298.1036:[C]1[C]N([C][C]N1[C]=O)[C]c2c([c]c([C])c3C(C(=[C])Oc23)=O)[O];299.1022:[C]1[C]N([C][C]N1[C]=O)[C]c2c([c]c([C])c3C(C(=[C])Oc23)=O)[O];315.1105:[C]1[C]N([C][C]N1C(=O)[O])[C]c2c([c]c([C])c3C(C(=[C])Oc23)=O)[O];316.1119:[C]1[C]N([C][C]N1C(=O)[O])[C]c2c([c]c([C])c3C(C(=[C])Oc23)=O)[O];427.1427:[c]1[c][c]c(c(c1[C]=C2C(c3c([C])[c]c(c([C][N][C][C][N]C(=O)[O])c3O2)[O])=O)O[C])O[C];428.1449:[c]1[c][c]c(c(c1[C]=C2C(c3c([C])[c]c(c([C][N][C][C][N]C(=O)[O])c3O2)[O])=O)O[C])O[C] 482.2053012999999 CNP0036493 C26H30N2O7 189.0586:[C11H8O3]+H+;199.0436:[C12H7O3]+;207.07:[C11H10O4]+H+;217.0533:[C12H7O4+H]+H+;217.0894:[C12H15N2O2-2H]+;223.0259:[C14H9O3-2H]+;235.0995:[C12H17N2O3-2H]+;241.0395:[C14H10O4-H]+;243.089:[C14H14NO3-H]+;251.0936:[C12H15N2O4]+;253.1091:[C12H16N2O4]+H+;255.0919:[C15H13NO3]+;261.0822:[C13H15N2O4-2H]+;262.0854:[C13H15N2O4-H]+;269.1035:[C16H14NO3]+H+;271.1216:[C15H16N2O3-H]+;279.0897:[C13H16N2O5-H]+;280.093:[C13H16N2O5]+;281.0899:[C17H11O4+H]+H+;297.1002:[C18H17O4]+;298.1036:[C16H16N2O4-2H]+;299.1022:[C16H16N2O4-H]+;315.1105:[C16H16N2O5-H]+;316.1119:[C16H16N2O5]+;427.1427:[C22H21N2O7+H]+H+;428.1449:[C22H21N2O7+2H]+H+ UHFFFAOYSA KTRXBWJOCRHGPR 294.1873372088235 189.0586_78.6;199.0436_25.5;207.07_61.6;217.0533_9.8;217.0894_53.1;223.0259_10.0;235.0995_23.4;241.0395_9.6;243.089_46.8;251.0936_16.6;253.1091_23.4;255.0919_8.9;261.0822_467.6;262.0854_63.8;269.1035_9.6;271.1216_48.9;279.0897_658.9;280.093_99.9;281.0899_9.8;297.1002_999.0;298.1036_167.9;299.1022_31.9;315.1105_85.0;316.1119_27.6;427.1427_13.4;428.1449_9.4 26 33 678 678_CNP0036493 0.9144868475123149 0.8141114441639707 InChI=1S/C25H29N3O7/c1-12-15-10-17-14-6-3-4-8-19(14)34-22(17)13(2)21(15)35-24(32)16(12)11-20(29)28-18(23(30)31)7-5-9-27-25(26)33/h10,18H,3-9,11H2,1-2H3,(H,28,29)(H,30,31)(H3,26,27,33)/p-1 1592.0;1156.0;1520.0;1592.0;1244.0;1320.0;1156.0;1860.0;1508.0;1068.0;796.0;896.0;1268.0;1168.0;448.0;1772.0;1168.0;1068.0;808.0;808.0;708.0;708.0;1672.0;1729.0;696.0;796.0 2 189.0586:c1([C])c([c][c]c2[c]c([C])oc12)oc=O;199.0436:[c]([C])c([C]C(=N[C]C(=O)[O])[O-])c(=O)o;207.07:[C]([C][C][N]C(=[N])[O])[C]([C]=O)N=C([C][c])[O-];217.0894:[C]([C])c1c([C])c2[c][c]c(c([C])c2o1)oc=O;223.0259:c1([C])c2[c]c3c([C])[c]oc3c([C])c2oc([c]1)=O;225.079:[C]([C][C][N]C(=[N])[O])[C]N=C([C][c]c(=O)o)[O-];235.0995:[C]([C][C][N]C(=[N])[O])[C]([C]=O)N=C([C][c][c][C])[O-];241.0395:c1([C])c2[c][c]c(c([C])c2oc(c1[C]C(=[N])[O-])=O)o;243.089:[C]1[C][C]c2c3[c]c([c])c(c([C])c3oc2[C]1)oc=O;251.0936:[C]1[C][C]c2c3[c]c(c([C])[c]c=O)[c]c([C])c3oc2[C]1;253.1091:[C]([C][C][N]C(=[N])[O])[C](C(=O)[O])N=C([C][c][c][C])[O-];255.0919:[C]1[C][C]c2c3[c]c4[c][c]c(=O)oc4c([C])c3oc2[C]1;262.0854:[C]([C][C][N]C(=[N])[O])[C]([C]=O)N=C([C]c([c][C])c=O)[O-];263.0852:[C]([C][C][N]C(=[N])[O])[C]([C]=O)N=C([C]c([c][C])c=O)[O-];269.1035:[C]1[C][C]c2c3[c]c4c([C])[c]c(=O)oc4c([C])c3oc2[C]1;271.1216:[C]1[C][C]c2[c]c(c([C])c3[c]c([C])c([C])c(=O)o3)oc2[C]1;279.0897:[C]([C][C][N]C(=[N])[O])[C]([C]=O)N=C([C]c([c][C])c(=O)o)[O-];280.093:[C]([C][C][N]C(=[N])[O])[C]([C]=O)N=C([C]c([c][C])c(=O)o)[O-];281.0899:[C]([C][C][N]C(=[N])[O])[C](C(=O)[O])N=C([C]c([c][C])c=O)[O-];297.1002:[C]([C][C][N]C(=[N])[O])[C](C(=O)[O])N=C([C]c([c][C])c(=O)o)[O-];298.1036:[C]([C][C][N]C(=[N])[O])[C](C(=O)[O])N=C([C]c([c][C])c(=O)o)[O-];299.1022:[C]([C][C][N]C(=[N])[O])[C](C(=O)[O])N=C([C]c([c][C])c(=O)o)[O-];315.1105:[C]([C][C][N]C(=[N])[O])[C]N=C([C]c1c([C])c([c])c([c][C])oc1=O)[O-];316.1119:[C]([C][C][N])[C](C(=O)[O])N=C([C]c1c([C])c([c])c([c][C])oc1=O)[O-];427.1427:[C]([C][C][N]C(=[N])[O])[C](C(=O)[O])N=C([C]c1c([C])c2[c]c3[c][c]oc3c([C])c2oc1=O)[O-];428.1449:[C]([C][C][N]C(=[N])[O])[C](C(=O)[O])N=C([C]c1c([C])c2[c]c3[c][c]oc3c([C])c2oc1=O)[O-] 482.19327381591 CNP0209600 C25H28N3O7- 189.0586:[C11H6O3+2H]+H+;199.0436:[C8H7NO5+H]+H+;207.07:[C9H11N3O3-2H]+;217.0894:[C13H10O3+2H]+H+;223.0259:[C14H9O3-2H]+;225.079:[C9H11N3O4]+;235.0995:[C11H14N3O3-H]+;241.0395:[C13H9NO4-2H]+;243.089:[C15H12O3+2H]+H+;251.0936:[C17H15O2]+;253.1091:[C11H16N3O4-H]+;255.0919:[C16H12O3+2H]+H+;262.0854:[C12H14N3O4-2H]+;263.0852:[C12H14N3O4-H]+;269.1035:[C17H15O3+H]+H+;271.1216:[C17H16O3+2H]+H+;279.0897:[C12H14N3O5-H]+;280.093:[C12H14N3O5]+;281.0899:[C12H16N3O5-H]+;297.1002:[C12H16N3O6-H]+;298.1036:[C12H16N3O6]+;299.1022:[C12H16N3O6]+H+;315.1105:[C16H18N3O4-H]+;316.1119:[C16H18N2O5-2H]+;427.1427:[C21H20N3O7]+H+;428.1449:[C21H20N3O7+H]+H+ UHFFFAOYSA PWZHQQRINOAQAY 288.56955940315567 189.0586_78.6;199.0436_25.5;207.07_61.6;217.0894_53.1;223.0259_10.0;225.079_46.8;235.0995_23.4;241.0395_9.6;243.089_46.8;251.0936_16.6;253.1091_23.4;255.0919_8.9;262.0854_63.8;263.0852_15.7;269.1035_9.6;271.1216_48.9;279.0897_658.9;280.093_99.9;281.0899_9.8;297.1002_999.0;298.1036_167.9;299.1022_31.9;315.1105_85.0;316.1119_27.6;427.1427_13.4;428.1449_9.4 26 33 678 678_CNP0209600 0.9033232147321465 0.7983952116688999 InChI=1S/C27H30O8/c1-3-5-12-31-25(29)17-33-20-14-22(34-18-26(30)32-13-6-4-2)27-21(19-10-8-7-9-11-19)16-24(28)35-23(27)15-20/h7-11,14-16H,3-6,12-13,17-18H2,1-2H3 1584.0;2132.0;1684.0;1684.0;1056.0;1584.0;1584.0;1056.0;1156.0;1584.0;1268.0;1168.0;1256.0;1068.0;1572.0;1572.0;1044.0;1044.0;696.0;1168.0;1268.0;1572.0;1324.0;460.0;1408.0 2 199.0436:[c]1[c][c][c]c([c]1)-c2[c]c(=O)o[c]c2[c][O];207.07:[C]([C])[C][C]OC([C]Oc([c])[c]c([c])o)=O;223.0259:[c]1[c][c][c]c([c]1)-c2[c]c(=O)oc([c])c2c([c])[O];225.079:[C]([C])[C][C]OC([C]O[c][c][c]O[C][C]=O)=O;235.0995:[C]([C])[C][C]OC([C]Oc1[c]c([c][c][c]1)O[C])=O;241.0395:[c]1[c][c][c]c([c]1)-c2[c]c(=O)o[c]c2[c]O[C][C]=O;243.089:[C]([C])[C][C]OC([C]O[c][c][c]O[C]C(=O)[O])=O;251.0936:[C]([C])[C][C]OC([C]Oc1[c]c([c]c([c]1)o)O[C])=O;253.1091:[C]([C])[C][C]OC([C]Oc1[c]c([c]c([c]1)o)O[C])=O;255.0919:[C]([C])[C][C]OC([C]O[c][c]c([c])O[C]C(=O)[O])=O;261.0822:[C]([C])[C][C]OC([C]Oc1[c]c([c][c][c]1)O[C][C]=O)=O;262.0854:[C]([C])[C][C]OC([C]Oc1[c]c([c][c][c]1)O[C][C]=O)=O;263.0608:[C]([C])[C][C]OC([C]Oc1[c]c([c]c([c]1)oc=O)[O])=O;263.0852:[C]([C])[C][C]OC([C]Oc1[c]c([c][c][c]1)O[C][C]=O)=O;269.1035:[C]([C])[C][C]OC([C]O[c][c]c([c])O[C]C(=O)O[C])=O;271.1216:[C]([C])[C][C]OC([C]O[c][c][c]O[C]C(=O)O[C][C])=O;279.0897:[C]([C])[C][C]OC([C]Oc1[c]c([c]c([c]1)oc=O)O[C])=O;280.093:[C]([C])[C][C]OC([C]Oc1[c]c([c]c([c]1)oc=O)O[C])=O;281.0899:[c]1[c][c][c]c([c]1)-c2[c]c(=O)oc3[c]c([c]c(c23)O[C])O[C];297.1002:[C]([C])[C][C]OC([C]Oc1[c]c([c]c([c]1)o)O[C]C(=O)[O])=O;298.1036:[C]([C])[C][C]OC([C]Oc1[c]c([c]c([c]1)o)O[C]C(=O)[O])=O;299.1022:[C]([C])[C]OC([C]O[c]c1c([c]c(=O)o[c]1)-c2[c][c][c][c][c]2)=O;315.1105:[C]([C])[C][C]OC([C]O[c]c1c([c]c(=O)o[c]1)-c2[c][c][c][c][c]2)=O;427.1427:[C]([C])[C][C]OC([C]Oc1[c]c([c]c2c1c([c]c(=O)o2)-c3[c][c][c][c][c]3)O[C]C(=O)[O])=O;428.1449:[C]([C])[C][C]OC([C]Oc1[c]c([c]c(c1[c]-c2[c][c][c][c][c]2)oc=O)O[C]C(=O)O[C])=O 482.19406792 CNP0360369 C27H30O8 199.0436:[C12H6O3]+H+;207.07:[C11H13O4-2H]+;223.0259:[C14H8O3-H]+;225.079:[C11H14O5-H]+;235.0995:[C13H15O4]+;241.0395:[C14H8O4]+H+;243.089:[C11H14O6]+H+;251.0936:[C13H15O5]+;253.1091:[C13H15O5+H]+H+;255.0919:[C12H15O6]+;261.0822:[C14H15O5-2H]+;262.0854:[C14H15O5-H]+;263.0608:[C13H13O6-2H]+;263.0852:[C14H15O5]+;269.1035:[C13H17O6]+;271.1216:[C13H18O6]+H+;279.0897:[C14H15O6]+;280.093:[C14H15O6]+H+;281.0899:[C17H12O4]+H+;297.1002:[C14H15O7+H]+H+;298.1036:[C14H15O7+2H]+H+;299.1022:[C17H14O5]+H+;315.1105:[C18H17O5+H]+H+;427.1427:[C23H21O8+H]+H+;428.1449:[C23H22O8+H]+H+ UHFFFAOYSA UCFRDECPUOIGBX 282.9987910285169 199.0436_25.5;207.07_61.6;223.0259_10.0;225.079_46.8;235.0995_23.4;241.0395_9.6;243.089_46.8;251.0936_16.6;253.1091_23.4;255.0919_8.9;261.0822_467.6;262.0854_63.8;263.0608_12.1;263.0852_15.7;269.1035_9.6;271.1216_48.9;279.0897_658.9;280.093_99.9;281.0899_9.8;297.1002_999.0;298.1036_167.9;299.1022_31.9;315.1105_85.0;427.1427_13.4;428.1449_9.4 25 33 678 678_CNP0360369 0.8961044272953854 0.7980239489812688 InChI=1S/C27H30O8/c1-3-5-12-31-25(29)17-33-20-14-23(34-18-26(30)32-13-6-4-2)27-21(28)16-22(35-24(27)15-20)19-10-8-7-9-11-19/h7-11,14-16H,3-6,12-13,17-18H2,1-2H3 1584.0;2132.0;1684.0;1684.0;1056.0;1584.0;1584.0;1056.0;1156.0;1584.0;1256.0;1156.0;1268.0;1056.0;1572.0;1572.0;1056.0;1056.0;696.0;1168.0;1268.0;1572.0;1324.0;460.0;1408.0 2 199.0436:[c]1[c][c][c]c([c]1)-c2[c]c(c([c][O])[c]o2)=O;207.07:[C]([C])[C][C]OC([C]Oc([c])[c]c([c])o)=O;223.0259:[c]1[c][c][c]c([c]1)-c2[c]c(c(c([c])[O])c([c])o2)=O;225.079:[C]([C])[C][C]OC([C]O[c][c][c]O[C][C]=O)=O;235.0995:[C]([C])[C][C]OC([C]Oc1[c]c([c][c][c]1)O[C])=O;241.0395:[c]1[c][c][c]c([c]1)-c2[c]c(c([c]O[C][C]=O)[c]o2)=O;243.089:[C]([C])[C][C]OC([C]O[c][c][c]O[C]C(=O)[O])=O;251.0936:[C]([C])[C][C]OC([C]Oc1[c]c([c]c([c]1)o)O[C])=O;253.1091:[C]([C])[C][C]OC([C]Oc1[c]c([c]c([c]1)o)O[C])=O;255.0919:[C]([C])[C][C]OC([C]O[c][c]c([c])O[C]C(=O)[O])=O;261.0822:[C]([C])[C][C]OC([C]Oc1[c]c([c][c]c1c=O)O[C])=O;262.0854:[C]([C])[C][C]OC([C]Oc1[c]c([c][c]c1c=O)O[C])=O;263.0608:[C]([C])[C][C]OC([C]Oc1[c]c([c]c(c1c=O)o)[O])=O;263.0852:[C]([C])[C][C]OC([C]Oc1[c]c([c][c]c1c=O)O[C])=O;269.1035:[C]([C])[C][C]OC([C]O[c][c]c([c])O[C]C(=O)O[C])=O;271.1216:[C]([C])[C][C]OC([C]O[c][c][c]O[C]C(=O)O[C][C])=O;279.0897:[C]([C])[C][C]OC([C]Oc1[c]c([c]c(c1c=O)o)O[C])=O;280.093:[C]([C])[C][C]OC([C]Oc1[c]c([c]c(c1c=O)o)O[C])=O;281.0899:[c]1[c][c][c]c([c]1)-c2[c]c(c3c([c]c([c]c3o2)O[C])O[C])=O;297.1002:[C]([C])[C][C]OC([C]Oc1[c]c([c]c([c]1)o)O[C]C(=O)[O])=O;298.1036:[C]([C])[C][C]OC([C]Oc1[c]c([c]c([c]1)o)O[C]C(=O)[O])=O;299.1022:[C]([C])[C]OC([C]O[c]c1c([c]c(-c2[c][c][c][c][c]2)o[c]1)=O)=O;315.1105:[C]([C])[C][C]OC([C]O[c]c1c([c]c(-c2[c][c][c][c][c]2)o[c]1)=O)=O;427.1427:[C]([C])[C][C]OC([C]Oc1[c]c([c]c2c1c([c]c(-c3[c][c][c][c][c]3)o2)=O)O[C]C(=O)[O])=O;428.1449:[C]([C])[C][C]OC([C]Oc1[c]c([c]c(c1c=O)o[c]-c2[c][c][c][c][c]2)O[C]C(=O)O[C])=O 482.19406792 CNP0126428 C27H30O8 199.0436:[C12H6O3]+H+;207.07:[C11H13O4-2H]+;223.0259:[C14H8O3-H]+;225.079:[C11H14O5-H]+;235.0995:[C13H15O4]+;241.0395:[C14H8O4]+H+;243.089:[C11H14O6]+H+;251.0936:[C13H15O5]+;253.1091:[C13H15O5+H]+H+;255.0919:[C12H15O6]+;261.0822:[C14H15O5-2H]+;262.0854:[C14H15O5-H]+;263.0608:[C13H13O6-2H]+;263.0852:[C14H15O5]+;269.1035:[C13H17O6]+;271.1216:[C13H18O6]+H+;279.0897:[C14H15O6]+;280.093:[C14H15O6]+H+;281.0899:[C17H12O4]+H+;297.1002:[C14H15O7+H]+H+;298.1036:[C14H15O7+2H]+H+;299.1022:[C17H14O5]+H+;315.1105:[C18H17O5+H]+H+;427.1427:[C23H21O8+H]+H+;428.1449:[C23H22O8+H]+H+ UHFFFAOYSA USAPTQUCBABIFK 282.8671934309637 199.0436_25.5;207.07_61.6;223.0259_10.0;225.079_46.8;235.0995_23.4;241.0395_9.6;243.089_46.8;251.0936_16.6;253.1091_23.4;255.0919_8.9;261.0822_467.6;262.0854_63.8;263.0608_12.1;263.0852_15.7;269.1035_9.6;271.1216_48.9;279.0897_658.9;280.093_99.9;281.0899_9.8;297.1002_999.0;298.1036_167.9;299.1022_31.9;315.1105_85.0;427.1427_13.4;428.1449_9.4 25 33 678 678_CNP0126428 0.8926570415236864 0.7876492525308342 InChI=1S/C27H30O8/c1-30-19-9-7-16(8-10-19)5-6-17-11-22(33-4)27-23(12-17)34-26(24(15-28)35-27)18-13-20(31-2)25(29)21(14-18)32-3/h7-14,24,26,28-29H,5-6,15H2,1-4H3 2044.0;796.0;1772.0;1944.0;820.0;1572.0;720.0;1784.0;2144.0;820.0;1584.0;1572.0;1684.0;1572.0;1056.0;1156.0;1224.0;1224.0;1324.0;708.0;2196.0;1256.0;708.0 2 189.0586:[C]([C][c][c])c1[c]c(c(c([c]1)[O])[O])O[C];207.07:c1([C])[c]c(c2c([c]1)O[C][C]([C][O])O2)O[C];217.0533:[c]1[c]c(c2c([c]1)O[C]([c][c])[C]([C][O])O2)O[C];217.0894:[C]([C]c([c])[c][c])c1[c]c(c(c([c]1)[O])[O])O[C];225.079:c1([c]c(c(c([c]1)O[C])[O])O[C])[C]([C][C][O])[O];235.0995:[C]([C])c1[c]c(c2c([c]1)O[C]([c])[C]([C][O])O2)O[C];243.089:c1([c]c(c(c([c]1)O[C])[O])O[C])[C]([C]([C][O])[O])[O];251.0936:c1([c]c(c(c([c]1)O[C])[O])O[C])[C]2[C]([C])O[c][c]O2;253.1091:c1([c]c(c(c([c]1)O[C])[O])O[C])[C][C]([C][O])O[c][c];255.0919:[C]([C]c1[c][c]c([c][c]1)O[C])c2[c]c(c([c][c]2)[O])O[C];261.0822:c1([c]c(c(c([c]1)O[C])[O])O[C])[C]2[C]([C])O[c]c([c])O2;262.0854:[c]1[c]c(c2c([c]1)O[C]([c][c][c]O[C])[C]([C][O])O2)O[C];263.0608:c1([c]c(c(c([c]1)O[C])[O])[O])[C]2[C]([C][O])O[c]c([c])O2;263.0852:[c]1[c]c(c2c([c]1)O[C]([c][c][c]O[C])[C]([C][O])O2)O[C];269.1035:[C]([C]c1[c][c]c([c][c]1)O[C])c2[c]c(c([c][c]2)O[C])O[C];271.1216:[C]([C]c1[c][c]c([c][c]1)O[C])c2[c]c(c([c][c]2)O[C])O[C];279.0897:c1([c]c(c(c([c]1)O[C])[O])O[C])[C]2[C]([C][O])O[c]c([c])O2;280.093:c1([c]c(c(c([c]1)O[C])[O])O[C])[C]2[C]([C][O])O[c]c([c])O2;281.0899:c1([c]c(c(c([c]1)O[C])[O])O[C])[C]2[C]([C][O])O[c]c([c])O2;297.1002:[C]([C]c1[c][c][c][c][c]1)c2[c]c(c3c([c]2)O[C][C]([C][O])O3)O[C];298.1036:c1([c]c(c(c([c]1)O[C])[O])O[C])[C]([C]([C][O])O[c][c]O[C])[O];299.1022:c1([C])[c]c([c]c([c]1)O[C]c2[c]c(c(c([c]2)O[C])[O])O[C])O[C];315.1105:[C]([C]c1[c][c]c([c][c]1)[O])c2[c]c(c3c([c]2)O[C][C]([C][O])O3)O[C] 482.19406792 CNP0332036 C27H30O8 189.0586:[C11H10O3-H]+;207.07:[C11H12O4-H]+;217.0533:[C12H11O4-2H]+;217.0894:[C13H12O3]+H+;225.079:[C11H14O5-H]+;235.0995:[C13H14O4]+H+;243.089:[C11H14O6]+H+;251.0936:[C13H12O5+2H]+H+;253.1091:[C13H14O5+2H]+H+;255.0919:[C16H16O3-H]+;261.0822:[C14H13O5]+;262.0854:[C14H14O5]+;263.0608:[C13H12O6-H]+;263.0852:[C14H14O5]+H+;269.1035:[C17H17O3]+;271.1216:[C17H17O3+H]+H+;279.0897:[C14H15O6]+;280.093:[C14H15O6]+H+;281.0899:[C14H15O6+H]+H+;297.1002:[C18H17O4]+;298.1036:[C14H17O7]+H+;299.1022:[C17H17O5-2H]+;315.1105:[C18H18O5]+H+ UHFFFAOYSA SPZSVQMZSYYYEO 279.18978340914805 189.0586_78.6;207.07_61.6;217.0533_9.8;217.0894_53.1;225.079_46.8;235.0995_23.4;243.089_46.8;251.0936_16.6;253.1091_23.4;255.0919_8.9;261.0822_467.6;262.0854_63.8;263.0608_12.1;263.0852_15.7;269.1035_9.6;271.1216_48.9;279.0897_658.9;280.093_99.9;281.0899_9.8;297.1002_999.0;298.1036_167.9;299.1022_31.9;315.1105_85.0 23 33 678 678_CNP0332036 0.9364499856126914 0.7871265310734415 InChI=1S/C27H30O8/c1-14-11-19-22(15(2)23(28)32-19)20(33-25(30)27(5)16(3)34-27)13-26(4)21(35-26)12-18(14)31-24(29)17-9-7-6-8-10-17/h6-11,16,18-22H,2,12-13H2,1,3-5H3 1044.0;1044.0;1044.0;2020.0;796.0;696.0;1056.0;796.0;960.0;1060.0;1416.0;1244.0;1144.0;796.0;1044.0;1056.0;1044.0;1044.0;1144.0;1056.0;1056.0;1044.0;1044.0 2 189.0586:[c]1[c][c][c]c([c]1)C(=O)O[C][C][C]2[C]O2;207.07:[C]([C])=[C][C]1[C](C(=[C])C(=O)O1)[C]([C])O[C]=O;217.0533:C([C])(=[C][C]1[C]C(=[C])C(=O)O1)[C]OC([c][c])=O;217.0894:[c]1[c][c][c]c([c]1)C(=O)O[C][C][C]2C([C])([C])O2;225.079:C1(=[C])[C]([C]OC1=O)[C]OC(C2([C])[C]([C])O2)=O;235.0995:[C]([C])=[C][C]1[C](C(=[C])C(=O)O1)[C]([C]C2([C])[C]O2)[O];243.089:[c]1[c][c][c]c([c]1)C(=O)O[C]([C][C]2[C]([C])O2)C([C])=[C];251.0936:C1(=[C])[C]([C]([C])OC1=O)[C]([C])OC(C2([C])[C]([C])O2)=O;253.1091:C1(=[C])[C]([C]([C])OC1=O)[C]([C])OC(C2([C])[C]([C])O2)=O;255.0919:[c]1[c][c][c]c([c]1)C(=O)O[C]C([C])=[C][C][C]C(=[C])[C]=O;261.0822:[C]=[C][C]1[C](C(=[C])C(=O)O1)[C]([C])OC(C2([C])[C]([C])O2)=O;262.0854:[C]=[C][C]1[C](C(=[C])C(=O)O1)[C]([C])OC(C2([C])[C]([C])O2)=O;263.0852:[C]([C])=[C][C]1[C](C(=[C])C(=O)O1)[C]OC(C2([C])[C]([C])O2)=O;269.1035:[C]1([C])C([C])(C(=O)O[C][C]C2([C])[C]([C][C]O[C]=O)O2)O1;271.1216:[c]1[c][c][c]c([c]1)C(=O)O[C]([C][C]2C([C])([C][C])O2)C([C])=[C];279.0897:C1(=[C])[C]([C]OC1=O)[C]([C]C2([C])[C]O2)OC(C3([C])[C]O3)=O;280.093:C1(=[C])[C]([C]OC1=O)[C]([C]C2([C])[C]O2)OC(C3([C])[C]O3)=O;281.0899:C1(=[C])[C]([C]OC1=O)[C]([C]C2([C])[C]O2)OC(C3([C])[C]O3)=O;297.1002:[c]1[c][c][c]c([c]1)C(=O)O[C]C([C])=[C][C]2[C](C(=[C])C(=O)O2)[C][C];299.1022:[c]1[c][c][c]c([c]1)C(=O)O[C]C([C])=[C][C]2[C](C(=[C])C(=O)O2)[C][O];315.1105:[c]1[c][c][c]c([c]1)C(=O)O[C]([C][C]2C([C])([C][C]O[C]=O)O2)C([C])=[C];427.1427:[c]1[c][c][c]c([c]1)C(=O)O[C][C][C]2C([C])([C][C]([C]3C(=[C])C(=O)O[C]3)OC(C4([C])[C]O4)=O)O2;428.1449:[c]1[c][c][c]c([c]1)C(=O)O[C][C][C]2C([C])([C][C]([C]3C(=[C])C(=O)O[C]3)OC(C4([C])[C]O4)=O)O2 482.19406792 CNP0324463 C27H30O8 189.0586:[C11H9O3]+;207.07:[C11H11O4]+;217.0533:[C12H10O4-H]+;217.0894:[C13H14O3-H]+;225.079:[C11H12O5]+H+;235.0995:[C13H15O4]+;243.089:[C15H16O3-H]+;251.0936:[C13H15O5]+;253.1091:[C13H15O5+H]+H+;255.0919:[C16H14O3]+H+;261.0822:[C14H15O5-2H]+;262.0854:[C14H15O5-H]+;263.0852:[C14H16O5-H]+;269.1035:[C13H17O6]+;271.1216:[C17H19O3]+;279.0897:[C14H15O6]+;280.093:[C14H15O6]+H+;281.0899:[C14H15O6+H]+H+;297.1002:[C18H17O4]+;299.1022:[C17H15O5]+;315.1105:[C18H19O5]+;427.1427:[C23H23O8]+;428.1449:[C23H23O8]+H+ UHFFFAOYSA LPZIVVDKEXTXHN 279.0044998073369 189.0586_78.6;207.07_61.6;217.0533_9.8;217.0894_53.1;225.079_46.8;235.0995_23.4;243.089_46.8;251.0936_16.6;253.1091_23.4;255.0919_8.9;261.0822_467.6;262.0854_63.8;263.0852_15.7;269.1035_9.6;271.1216_48.9;279.0897_658.9;280.093_99.9;281.0899_9.8;297.1002_999.0;299.1022_31.9;315.1105_85.0;427.1427_13.4;428.1449_9.4 23 33 678 678_CNP0324463 0.9044227524999318 0.7772598711169475 InChI=1S/C28H26N4O4/c1-35-18-9-10-24(36-2)21(12-18)27-26-20(19-7-3-4-8-22(19)30-26)13-23-28(34)31(16-25(33)32(23)27)15-17-6-5-11-29-14-17/h3-12,14,23,27,30H,13,15-16H2,1-2H3 1570.0;2077.0;653.0;1001.0;1113.0;1158.0;1013.0;1213.0;753.0;1001.0;1001.0;1729.0;1113.0;796.0;1673.0;1529.0;1877.0;1877.0;1730.0;1630.0;1530.0;1113.0;1013.0;1584.0;1324.0 2 189.0586:[c]1[c][c]n[c]c1[C]N([C][C]=O)C([C])=O;207.07:[c]1[c][c]c2[c]c([C]c([c])c([c])O[C])nc2[c]1;217.0894:[c]1[c][c]n[c]c1[C]N2[C]C([N][C]([C])C2=O)=O;225.079:[c]1[c][c]c2c3[C][C]([C]=O)N([C]=O)[C]c3nc2[c]1;235.0995:[c]1[c][c]c2[c]c([C]c3[c][c][c][c]c3O[C])nc2[c]1;243.089:[c]1[c][c]c2c([C][C]3C([N][C]C([N]3)=O)=O)[c]nc2[c]1;251.0936:[c]1[c][c]c2[c]c([C]c3[c]c([c][c]c3O[C])[O])nc2[c]1;253.1091:[c]1[c][c]c2[c]c([C]c3[c]c([c][c]c3O[C])[O])nc2[c]1;255.0919:[c]1[c][c]c2c3[C][C]4C([N][C]C(N4[C]c3nc2[c]1)=O)=O;261.0822:[c]1[c]c([c]c(c1O[C])[C]N2[C]C([N][C]C2=O)=O)O[C];262.0854:[c]1[c]c([c]c(c1O[C])[C]N2[C]C([N][C]C2=O)=O)O[C];263.0608:[c]1[c][c]c2c3[C][C]4C([N][C]C(N4[C]([c])c3nc2[c]1)=O)=O;263.0852:[c]1[c][c]c2c([C])c([C]c3[c]c([c][c]c3O[C])[O])nc2[c]1;269.1035:[c]1[c][c]c2c3[C][C]4C(N([C])[C]C(N4[C]c3nc2[c]1)=O)=O;271.1216:[c]1[c][c]n[c]c1[C]N2[C]C(N3[C]([C][c]c([C]3)[n])C2=O)=O;279.0897:[c]1[c][c]c2c3[C][C]4C([N][C]C(N4[C]([c][c])c3nc2[c]1)=O)=O;280.093:[c]1[c][c]n[c]c1[C]N2[C]C([N][C]([C]c3[c][c]n[c]3)C2=O)=O;281.0899:[c]1[c][c]n[c]c1[C]N2[C]C([N][C]([C]c3[c][c]n[c]3)C2=O)=O;297.1002:[c]1[c]c([c]c(c1O[C])[C]2[c][c][C][C]3C([N][C]C(N32)=O)=O)O[C];298.1036:[c]1[c]c([c]c(c1O[C])[C]2[c][c][C][C]3C([N][C]C(N32)=O)=O)O[C];299.1022:[c]1[c]c([c]c(c1O[C])[C]2[c][c][C][C]3C([N][C]C(N32)=O)=O)O[C];315.1105:[c]1[c][c]c2c3[C][C]N(C([C])=O)[C](c4[c][c][c][c]c4O[C])c3nc2[c]1;316.1119:[c]1[c][c]c2c3[C][C]N(C([C])=O)[C](c4[c][c][c][c]c4O[C])c3nc2[c]1;427.1427:[c]1[c][c]c2c3[C][C]4C(N([C][c][c][c])[C]C(N4[C](c5[c]c([c][c]c5O[C])[O])c3nc2[c]1)=O)=O;428.1449:[c]1[c][c]c2c3[C][C]4C(N([C][c][c])[C]C(N4[C](c5[c]c([c][c]c5O[C])O[C])c3nc2[c]1)=O)=O 482.1954053120001 CNP0115986 C28H26N4O4 189.0586:[C10H9N2O2]+;207.07:[C14H11NO-2H]+;217.0894:[C11H11N3O2]+;225.079:[C13H9N2O2]+;235.0995:[C16H11NO+H]+H+;243.089:[C13H10N3O2+2H]+H+;251.0936:[C16H12NO2]+H+;253.1091:[C16H12NO2+2H]+H+;255.0919:[C14H11N3O2+H]+H+;261.0822:[C13H13N2O4]+;262.0854:[C13H13N2O4]+H+;263.0608:[C15H11N3O2-2H]+;263.0852:[C17H14NO2-H]+;269.1035:[C15H13N3O2+H]+H+;271.1216:[C14H13N4O2+H]+H+;279.0897:[C16H12N3O2]+H+;280.093:[C15H12N4O2]+;281.0899:[C15H12N4O2]+H+;297.1002:[C16H15N2O4-2H]+;298.1036:[C16H15N2O4-H]+;299.1022:[C16H15N2O4]+;315.1105:[C20H16N2O2-H]+;316.1119:[C20H16N2O2]+;427.1427:[C25H21N3O4]+;428.1449:[C25H23N3O4-H]+ UHFFFAOYSA SOJWHJVYEYLILC 275.50716816209746 189.0586_78.6;207.07_61.6;217.0894_53.1;225.079_46.8;235.0995_23.4;243.089_46.8;251.0936_16.6;253.1091_23.4;255.0919_8.9;261.0822_467.6;262.0854_63.8;263.0608_12.1;263.0852_15.7;269.1035_9.6;271.1216_48.9;279.0897_658.9;280.093_99.9;281.0899_9.8;297.1002_999.0;298.1036_167.9;299.1022_31.9;315.1105_85.0;316.1119_27.6;427.1427_13.4;428.1449_9.4 25 33 678 678_CNP0115986 0.8764087615967028 0.7731278402895063 InChI=1S/C27H30O8/c1-12(2)16-11-33-25-13(3)9-18-21(22(25)23(16)30)24(31)20-17(29)8-7-15(26(20)35-18)10-19(27(5,6)32)34-14(4)28/h7-9,16,19,23,29-30,32H,1,10-11H2,2-6H3 1056.0;1572.0;1156.0;808.0;1056.0;1932.0;808.0;1156.0;2196.0;808.0;708.0;1784.0;1168.0;1068.0;1256.0;808.0;2032.0;808.0;708.0;708.0;1572.0;896.0;2032.0;696.0;696.0 2 189.0586:c1([C])[c][c]c(c2[C]([C][C]Oc12)[O])c=O;199.0436:[c]1[c][c]c2c(c1[O])c([c]c([c][c][C])o2)=O;207.07:c1([C])[c]c(c(c2[C]([C][C]Oc12)[O])c=O)o;217.0894:C(=[C])([C])[C]1[C]Oc2c([C])[c]c([c]c2[C]1[O])o;223.0259:[c]1[c][c]c2c(c1[O])c(c3c([c]c([C])[c][c]3)o2)=O;225.079:C([C])(=O)O[C]([C][c]c([c]c=O)o)C([C])([C])[O];235.0995:[c]1[c]c([C][C](C([C])([C])[O])OC([C])=O)[c][c]c1[O];241.0395:[c]1[c][c]c2c(c1[O])c(c3c([c]c([C])c([c]3)[O])o2)=O;243.089:C(=[C])([C])[C]1[C]Oc2c([C])[c][c]c(c2[C]1[O])c([c])=O;251.0936:[c]1[c]c([C][C](C([C])([C])[O])OC([C])=O)c([c]c1[O])o;253.1091:[c]1[c]c([C][C](C([C])([C])[O])OC([C])=O)c([c]c1[O])o;255.0919:C(=[C])([C])[C]1[C]Oc2c([C])[c]c3c(c2[C]1)c([c][c]o3)=O;261.0822:[c]1[c]c([C][C](C([C])([C])[O])OC([C])=O)c(c([c]1)c=O)o;262.0854:[c]1[c]c([C][C](C([C])([C])[O])OC([C])=O)c(c([c]1)c=O)o;263.0608:[c]1[c]c([C][C](C([C])([C])[O])O[C]=O)c(c(c1[O])c=O)o;263.0852:[c]1[c]c([C][C](C([C])([C])[O])OC([C])=O)[c]c(c1[O])c=O;269.1035:C([C])(=O)O[C]([C][c]c(c(c([c])[O])c=O)o)C([C])([C])[O];279.0897:[c]1[c]c([C][C](C([C])([C])[O])OC([C])=O)c(c(c1[O])c=O)o;280.093:[c]1[c]c([C][C](C([C])([C])[O])OC([C])=O)c(c(c1[O])c=O)o;281.0899:[c]1[c]c([C][C](C([C])([C])[O])OC([C])=O)c(c(c1[O])c=O)o;297.1002:C(=[C])([C])[C]1[C]Oc2c([C])[c]c3c(c2[C]1[O])c([c]c([c][C])o3)=O;299.1022:[c]1[c][c]c2c(c1[O])c(c3c([c]c([C])c4c3[C]([C][C]O4)[O])o2)=O;315.1105:c1([C])[c]c2c([c][c]1)c([c]c([c][C][C](C([C])([C])[O])OC([C])=O)o2)=O;427.1427:[c]1[c]c([C][C](C([C])([C])[O])OC([C])=O)c2c(c1[O])c(c3c([c][c]c4c3[C]([C][C]O4)[O])o2)=O;428.1449:[c]1[c]c([C][C](C([C])([C])[O])OC([C])=O)c2c(c1[O])c(c3c([c]c([C])c(c3[C][O])O[C])o2)=O 482.19406792 CNP0248621 C27H30O8 189.0586:[C11H9O3]+;199.0436:[C12H7O3]+;207.07:[C11H9O4+H]+H+;217.0894:[C13H14O3-H]+;223.0259:[C14H7O3]+;225.079:[C11H13O5]+;235.0995:[C13H16O4-H]+;241.0395:[C14H7O4+H]+H+;243.089:[C15H14O3]+H+;251.0936:[C13H16O5-H]+;253.1091:[C13H16O5]+H+;255.0919:[C16H12O3+2H]+H+;261.0822:[C14H14O5-H]+;262.0854:[C14H14O5]+;263.0608:[C13H13O6-2H]+;263.0852:[C14H16O5-H]+;269.1035:[C13H15O6+H]+H+;279.0897:[C14H16O6-H]+;280.093:[C14H16O6]+;281.0899:[C14H16O6]+H+;297.1002:[C18H16O4]+H+;299.1022:[C17H12O5+2H]+H+;315.1105:[C18H17O5+H]+H+;427.1427:[C23H22O8]+H+;428.1449:[C23H24O8]+ UHFFFAOYSA MVIYDMFZAYXAHI 274.04253045940624 189.0586_78.6;199.0436_25.5;207.07_61.6;217.0894_53.1;223.0259_10.0;225.079_46.8;235.0995_23.4;241.0395_9.6;243.089_46.8;251.0936_16.6;253.1091_23.4;255.0919_8.9;261.0822_467.6;262.0854_63.8;263.0608_12.1;263.0852_15.7;269.1035_9.6;279.0897_658.9;280.093_99.9;281.0899_9.8;297.1002_999.0;299.1022_31.9;315.1105_85.0;427.1427_13.4;428.1449_9.4 25 33 678 678_CNP0248621 0.9105700282489608 0.7655132826429315 InChI=1S/C28H26N4O4/c1-36-20-12-10-19(11-13-20)29-14-16-30(17-15-29)25(33)18-31-26-21-6-2-3-7-22(21)28(35)32(26)24-9-5-4-8-23(24)27(31)34/h2-13,26H,14-18H2,1H3 1015.0;1420.0;653.0;1058.0;765.0;1572.0;1001.0;1013.0;405.0;1772.0;1420.0;448.0;348.0;1115.0;915.0;1529.0;1629.0;1729.0;1158.0;1058.0;958.0;1553.0;1453.0;1684.0;1584.0 2 189.0586:[c]1[c][c]c2c([c]1)C([N][C]2[N][C][C]=O)=O;199.0436:[c]1[c][c]c2c([c]1)C([N][C]2[N][C]C([N])=O)=O;207.07:[c]1[c][c]c2c([c]1)C(N(c3[c][c][c][c][c]3)[C]2)=O;217.0533:[c]1[c][c]c2c([c]1)C([N][C]2N([C][C]=O)[C]=O)=O;217.0894:[c]1[c]c([c][c]c1[O])N2[C][C]N([C][C]2)C([C])=O;225.079:[c]1[c][c]c2c([c]1)N3[C](c([c])[c]C3=O)N([C])C2=O;235.0995:[c]1[c][c]c2c([c]1)C(N(c3[c][c][c][c][c]3)[C]2[N][C])=O;243.089:[c]1[c]c([c][c][c]1)N2[C][C]N([C][C]2)C([C][N][C]=O)=O;251.0936:[c]1[c][c]c2c([c]1)C(N3c4[c][c][c][c]c4C([N][C]23)=O)=O;253.1091:[c]1[c][c]c2c([c]1)N3[C](c([c])c([c][c])C3=O)N([C])C2=O;255.0919:[c]1[c][c]c2c([c]1)C([N][C]2[N][C]C(N([C][C])[C][C])=O)=O;262.0854:[c]1[c][c]c2c([c]1)C(N3c4[c][c][c][c]c4C(N([C])[C]23)=O)=O;263.0852:[c]1[c][c]c2c([c]1)C(N3c4[c][c][c][c]c4C(N([C])[C]23)=O)=O;269.1035:[c]1[c][c]c2c([c]1)C([N][C]2[N][C]C(N3[C][C][N][C][C]3)=O)=O;271.1216:[c]1[c][c]c2c([c]1)C([N][C]2[N][C]C(N3[C][C][N][C][C]3)=O)=O;279.0897:[c]1[c][c]c2c([c]1)N3[C](c([c])c([c][c])C3=O)N([C][C]=O)C2=O;280.093:[c]1[c][c]c2c([c]1)N3[C](c([c])c([c][c])C3=O)N([C][C]=O)C2=O;281.0899:[c]1[c][c]c2c([c]1)N3[C](c([c])c([c][c])C3=O)N([C][C]=O)C2=O;297.1002:[c]1[c][c]c2c([c]1)C([N][C]2N([C]C(N3[C][C][N][C][C]3)=O)[C]=O)=O;298.1036:[c]1[c][c]c2c([c]1)C([N][C]2N([C]C(N3[C][C][N][C][C]3)=O)[C]=O)=O;299.1022:[c]1[c][c]c2c([c]1)C([N][C]2N([C]C(N3[C][C][N][C][C]3)=O)[C]=O)=O;315.1105:[c]1[c][c]c2c([c]1)C(N3c4[c][c][c][c]c4C(N([C][C][N][C][C])[C]23)=O)=O;316.1119:[c]1[c][c]c2c([c]1)C(N3c4[c][c][c][c]c4C(N([C][C][N][C][C])[C]23)=O)=O;427.1427:[c]1[c][c]c2c([c]1)N3[C](c([c])[c]C3=O)N([C]C(N4[C][C]N([C][C]4)c5[c][c]c([c][c]5)[O])=O)C2=O;428.1449:[c]1[c][c]c2c([c]1)N3[C](c([c])[c]C3=O)N([C]C(N4[C][C]N([C][C]4)c5[c][c]c([c][c]5)[O])=O)C2=O 482.195405312 CNP0412058 C28H26N4O4 189.0586:[C10H7N2O2+H]+H+;199.0436:[C10H7N3O2-2H]+;207.07:[C14H9NO]+;217.0533:[C11H7N2O3+H]+H+;217.0894:[C12H14N2O2-H]+;225.079:[C13H8N2O2]+H+;235.0995:[C15H11N2O]+;243.089:[C13H13N3O2]+;251.0936:[C15H9N2O2+H]+H+;253.1091:[C15H10N2O2+2H]+H+;255.0919:[C14H15N3O2-2H]+;262.0854:[C16H11N2O2-H]+;263.0852:[C16H11N2O2]+;269.1035:[C14H15N4O2-2H]+;271.1216:[C14H15N4O2]+;279.0897:[C16H10N2O3]+H+;280.093:[C16H10N2O3+H]+H+;281.0899:[C16H10N2O3+2H]+H+;297.1002:[C15H15N4O3-2H]+;298.1036:[C15H15N4O3-H]+;299.1022:[C15H15N4O3]+;315.1105:[C19H15N3O2-2H]+;316.1119:[C19H15N3O2-H]+;427.1427:[C24H20N4O4-H]+;428.1449:[C24H20N4O4]+ UHFFFAOYSA GHSLGRPUYPKKLK 271.3434779391723 189.0586_78.6;199.0436_25.5;207.07_61.6;217.0533_9.8;217.0894_53.1;225.079_46.8;235.0995_23.4;243.089_46.8;251.0936_16.6;253.1091_23.4;255.0919_8.9;262.0854_63.8;263.0852_15.7;269.1035_9.6;271.1216_48.9;279.0897_658.9;280.093_99.9;281.0899_9.8;297.1002_999.0;298.1036_167.9;299.1022_31.9;315.1105_85.0;316.1119_27.6;427.1427_13.4;428.1449_9.4 25 33 678 678_CNP0412058 0.8598254863840983 0.7635648318051212 InChI=1S/C27H30O8/c1-26(2)10-9-16-19(35-26)12-21-23(25(16)32-6)24(29)17(13-33-21)15-7-8-18(20(11-15)31-5)34-14-22(28)27(3,4)30/h7-13,22,28,30H,14H2,1-6H3 2132.0;1056.0;1056.0;1056.0;1056.0;708.0;908.0;1056.0;796.0;1168.0;1056.0;1156.0;1920.0;1168.0;1068.0;1584.0;1056.0;1932.0;2132.0;1056.0;1056.0;1156.0;1324.0;1584.0;1684.0;972.0;972.0 2 182.9965:c1([c]oc2[c][c][c]c(c2c1=O)O[C])-[c];189.0586:[c]1[c]c([c]c(c1O[C])O[C])-c([c])c=O;199.0436:[C]=[C]c1[c][c]c2c(c([c][c]o2)=O)c1O[C];207.07:[c]1[c]c([c]c(c1O[C][C][O])O[C])-[c][c]o;217.0533:[C]1=[C]c2c([c]c(c(c=O)c2O[C])o)O[C]1[C];217.0894:[C]1=[C]c2c([c][c]c(c=O)c2O[C])OC1([C])[C];223.0259:[C]1=[C]c2c([c]c3c(c([c][c]o3)=O)[c]2)OC1([C])[C];235.0995:[c]1[c]c([c]c(c1O[C][C]([C]([C])[O])[O])O[C])-[c][c];241.0395:[C]1=[C]c2c([c]c3c(c([c][c]o3)=O)c2O[C])O[C]1[C];243.089:[C]1=[C]c2c([c][c]c(c([c][c])=O)c2O[C])OC1([C])[C];251.0936:[c]1[c]c([c]c(c1O[C][C]([C]([C])[O])[O])O[C])-[c][c]o;253.1091:[c]1[c]c([c]c(c1O[C][C]([C]([C])[O])[O])O[C])-[c][c]o;255.0919:[C]1=[C]c2c([c]c([c]c2O[C])o[c][c]-[c][c])OC1([C])[C];261.0822:[c]1[c]c([c][c]c1O[C][C](C([C])([C])[O])[O])-c([c]o)c=O;262.0854:[c]1[c]c([c][c]c1O[C][C](C([C])([C])[O])[O])-c([c]o)c=O;263.0608:[C]1=[C]c2c([c]c3c(c(c([c]o3)-c([c])[c])=O)[c]2)OC1([C])[C];263.0852:[c]1[c]c([c]c(c1O[C][C]([C]([C])[O])[O])O[C])-c([c])c=O;269.1035:[c]([c]c([c]O[C][C](C([C])([C])[O])[O])O[C])-c([c]o)c=O;271.1216:[c]([c]c([c]O[C][C](C([C])([C])[O])[O])O[C])-c([c]o)c=O;279.0897:[c]1[c]c([c]c(c1O[C][C]([C]([C])[O])[O])O[C])-c([c]o)c=O;280.093:[c]1[c]c([c]c(c1O[C][C]([C]([C])[O])[O])O[C])-c([c]o)c=O;281.0899:[c]1[c]c([c]c(c1O[C][C]([C]([C])[O])[O])O[C])-c([c]o)c=O;297.1002:[C]1=[C]c2c([c]c3c(c(c([c]o3)-c([c])[c])=O)c2O[C])OC1([C])[C];299.1022:[c]1[c]c([c][c]c1O[C][C](C([C])([C])[O])[O])-c2[c]oc([c])[c]c2=O;315.1105:[c]1[c]c([c]c(c1O[C][C]C([C])([C])[O])O[C])-c2[c]oc([c])[c]c2=O;427.1427:[c]1[c]c([c]c(c1O[C][C](C([C])([C])[O])[O])O[C])-c2[c]oc3[c]c(c([C])c(c3c2=O)O[C])[O];428.1449:[c]1[c]c([c]c(c1O[C][C](C([C])([C])[O])[O])O[C])-c2[c]oc3[c]c(c([C])c(c3c2=O)O[C])[O] 482.1940679199999 CNP0261214 C27H30O8 182.9965:[C11H5O3-2H]+;189.0586:[C11H9O3]+;199.0436:[C12H7O3]+;207.07:[C11H11O4]+;217.0533:[C12H9O4]+;217.0894:[C13H12O3]+H+;223.0259:[C14H9O3-2H]+;235.0995:[C13H15O4]+;241.0395:[C14H10O4-H]+;243.089:[C15H13O3+H]+H+;251.0936:[C13H15O5]+;253.1091:[C13H15O5+H]+H+;255.0919:[C16H14O3]+H+;261.0822:[C14H14O5-H]+;262.0854:[C14H14O5]+;263.0608:[C17H11O3]+;263.0852:[C14H15O5]+;269.1035:[C13H16O6]+H+;271.1216:[C13H16O6+2H]+H+;279.0897:[C14H15O6]+;280.093:[C14H15O6]+H+;281.0899:[C14H15O6+H]+H+;297.1002:[C18H15O4+H]+H+;299.1022:[C17H15O5]+;315.1105:[C18H17O5+H]+H+;427.1427:[C23H23O8]+;428.1449:[C23H23O8]+H+ UHFFFAOYSA XYVIHRJUIIUQSN 270.6528309720817 182.9965_17.4;189.0586_78.6;199.0436_25.5;207.07_61.6;217.0533_9.8;217.0894_53.1;223.0259_10.0;235.0995_23.4;241.0395_9.6;243.089_46.8;251.0936_16.6;253.1091_23.4;255.0919_8.9;261.0822_467.6;262.0854_63.8;263.0608_12.1;263.0852_15.7;269.1035_9.6;271.1216_48.9;279.0897_658.9;280.093_99.9;281.0899_9.8;297.1002_999.0;299.1022_31.9;315.1105_85.0;427.1427_13.4;428.1449_9.4 27 33 678 678_CNP0261214 0.8779329599796347 0.7479097249903041 InChI=1S/C26H30N2O7/c1-5-34-26(31)25-22(16-6-9-20(32-3)21(14-16)33-4)23(30)17-7-8-19(29)18(24(17)35-25)15-28-12-10-27(2)11-13-28/h6-9,14,29H,5,10-13,15H2,1-4H3 1056.0;2396.0;1156.0;1068.0;1013.0;1508.0;1932.0;708.0;1672.0;708.0;2132.0;808.0;708.0;1056.0;708.0;796.0;708.0;808.0;1377.0;908.0;808.0;808.0;708.0;1070.0;1170.0 2 189.0586:[c]1[c]c([c]c(c1O[C])O[C])-c(c=O)[c];199.0436:[c]1[c]c([c]c(c1O[C])O[C])-[c]c([c][c])=O;207.07:[c]1[c]c([c]c(c1O[C])O[C])-c(c=O)[c]o;217.0533:[c]1[c]c([c]c(c1O[C])O[C])-c(c=O)[c][C]=O;217.0894:[c]1[c]c(c=O)[c]c([C]N2[C][C][N][C][C]2)c1[O];218.0106:[C]([C])OC([c]oc1c([c][c]c([c]1)[O])c=O)=O;225.079:[C]([C])OC(c([c]-[c][c]c([c]O[C])O[C])o)=O;235.0995:[C]([C])OC([c][c]-c1[c][c]c(c([c]1)O[C])O[C])=O;241.0395:[c]1[c]c([c]c(c1O[C])O[C])-c2c(c([c])[c]o[c]2)=O;251.0936:[C]([C])OC(c([c]-c1[c][c]c(c([c]1)O[C])O[C])o)=O;255.0919:[C]([C])OC(c(c(-[c][c]c([c]O[C])O[C])c=O)o)=O;261.0822:[C]([C])OC([c]c(-c1[c][c]c(c([c]1)O[C])O[C])c=O)=O;262.0854:[C]([C])OC([c]c(-c1[c][c]c(c([c]1)O[C])O[C])c=O)=O;263.0608:[c]1[c]c([c]c(c1O[C])O[C])-c(c=O)c(C(=O)O[C])o;263.0852:[C]([C])OC([c]c(-c1[c][c]c(c([c]1)O[C])O[C])c=O)=O;271.1216:[c]1[c]c2c([c][c]oc2c([C]N3[C][C]N([C])[C][C]3)c1[O])=O;279.0897:[C]([C])OC(c(c(-c1[c][c]c(c([c]1)O[C])O[C])c=O)o)=O;280.093:[C]([C])OC(c(c(-c1[c][c]c(c([c]1)O[C])O[C])c=O)o)=O;281.0899:[c]1[c]c(c([c]-c2[c][c]c(c([c]2)O[C])O[C])=O)[c]c([C])c1[O];298.1036:[c]1[c]c2c([c]c([C]=O)oc2c([C]N3[C][C]N([C])[C][C]3)c1[O])=O;299.1022:[c]1[c]c2c([c]c([C]=O)oc2c([C]N3[C][C]N([C])[C][C]3)c1[O])=O;315.1105:[c]1[c]c2c([c]c(C(=O)[O])oc2c([C]N3[C][C]N([C])[C][C]3)c1[O])=O;316.1119:[c]1[c]c2c([c]c(C(=O)[O])oc2c([C]N3[C][C]N([C])[C][C]3)c1[O])=O;427.1427:[c]1[c]c2c(c(-c3[c][c]c(c([c]3)O[C])O[C])c(C(=O)[O])oc2c([C][N][C][C][N][C])c1[O])=O;428.1449:[c]1[c]c2c(c(-c3[c][c]c(c([c]3)O[C])O[C])c(C(=O)[O])oc2c([C][N][C][C][N][C])c1[O])=O 482.2053012999999 CNP0372652 C26H30N2O7 189.0586:[C11H9O3]+;199.0436:[C12H9O3-2H]+;207.07:[C11H9O4+H]+H+;217.0533:[C12H9O4]+;217.0894:[C12H13N2O2]+;218.0106:[C11H8O5-2H]+;225.079:[C11H12O5]+H+;235.0995:[C13H14O4]+H+;241.0395:[C14H10O4-H]+;251.0936:[C13H14O5]+H+;255.0919:[C12H12O6+2H]+H+;261.0822:[C14H14O5-H]+;262.0854:[C14H14O5]+;263.0608:[C13H11O6]+;263.0852:[C14H14O5]+H+;271.1216:[C15H16N2O3-H]+;279.0897:[C14H14O6]+H+;280.093:[C14H14O6+H]+H+;281.0899:[C17H14O4-H]+;298.1036:[C16H16N2O4-2H]+;299.1022:[C16H16N2O4-H]+;315.1105:[C16H16N2O5-H]+;316.1119:[C16H16N2O5]+;427.1427:[C22H21N2O7+H]+H+;428.1449:[C22H21N2O7+2H]+H+ UHFFFAOYSA YZVGBXXHBXAQQK 265.10372917730183 189.0586_78.6;199.0436_25.5;207.07_61.6;217.0533_9.8;217.0894_53.1;218.0106_10.8;225.079_46.8;235.0995_23.4;241.0395_9.6;251.0936_16.6;255.0919_8.9;261.0822_467.6;262.0854_63.8;263.0608_12.1;263.0852_15.7;271.1216_48.9;279.0897_658.9;280.093_99.9;281.0899_9.8;298.1036_167.9;299.1022_31.9;315.1105_85.0;316.1119_27.6;427.1427_13.4;428.1449_9.4 25 33 678 678_CNP0372652 0.867210969307344 0.7413838750980588 InChI=1S/C27H30O8/c1-30-19-7-5-6-16(10-19)8-9-17-11-20(29)25(21(12-17)31-2)26-22(32-3)13-18(14-23(26)33-4)27-24(15-28)34-35-27/h5-7,10-14,24,27-29H,8-9,15H2,1-4H3 1584.0;1672.0;708.0;1784.0;1672.0;348.0;1572.0;708.0;1584.0;1684.0;1584.0;1572.0;1572.0;1684.0;1584.0;1224.0;1324.0;1224.0;1224.0;1224.0;1256.0;1042.0;842.0;1684.0 2 189.0586:[c]1[c]c(c(c([c]1)O[C])-[c]c([c])O[C])[O];207.07:c1([c]c([c]c([c]1)O[C])O[C])[C]2[C]([C])OO2;217.0533:c1([c]c(c(c([c]1)O[C])-[c])O[C])[C]2[C]([C])OO2;217.0894:[C]([C])c1[c]c(c(c([c]1)O[C])-[c]c([c])O[C])[O];225.079:c1([c]c([c]c([c]1)O[C])O[C])[C]2[C]([C][O])OO2;235.0995:c1([C])[c]c(c(c([c]1)O[C])-c([c]O[C])[c]O[C])[O];243.089:[c]1[c][c]c([c]c1[C][C]c2[c]c([c]c([c]2)O[C])[O])[O];251.0936:[c]1[c][c]c([c]c1[C][C]c2[c][c]c(c([c]2)O[C])-[c])O[C];253.1091:[c]1[c][c]c([c]c1[C][C]c2[c][c]c(c([c]2)O[C])-[c])O[C];255.0919:[c]1[c][c]c([c]c1[C][C]c2[c]c(c(c([c]2)O[C])-[c])[O])[O];261.0822:c1([c]c(c(c([c]1)O[C])-[c]c([c])O[C])O[C])[C]2[C]OO2;262.0854:c1([c]c(c(c([c]1)O[C])-[c]c([c])O[C])O[C])[C]2[C]OO2;263.0608:c1([c]c(c(c([c]1)O[C])-[c]c([c])[O])[O])[C]2[C]([C][O])OO2;263.0852:c1([c]c(c(c([c]1)O[C])-[c][c]O[C])O[C])[C]2[C]([C])OO2;269.1035:[c]1[c][c]c([c]c1[C][C]c2[c]c(c(c([c]2)O[C])-[c])[O])O[C];271.1216:[c]1[c][c]c([c]c1[C][C]c2[c]c(c(c([c]2)O[C])-[c])[O])O[C];279.0897:c1([c]c(c(c([c]1)O[C])-[c]c([c])[O])O[C])[C]2[C]([C][O])OO2;280.093:c1([c]c(c(c([c]1)O[C])-[c]c([c])[O])O[C])[C]2[C]([C][O])OO2;281.0899:c1([c]c(c(c([c]1)O[C])-[c][c]O[C])O[C])[C]2[C]([C][O])OO2;297.1002:[C]([C])c1[c]c(c(c([c]1)O[C])-c2c([c]c([c]c2O[C])[C])O[C])[O];299.1022:c1([C])[c]c(c(c([c]1)O[C])-c2c([c]c([c]c2O[C])[C][O])O[C])[O];315.1105:[C]([C])c1[c]c(c(c([c]1)O[C])-c2c([c]c([c]c2O[C])[C][O])O[C])[O];427.1427:[C]([C][c][c][c][O])c1[c]c(c(c([c]1)O[C])-c2c([c]c([c]c2O[C])[C]3[C]([C][O])OO3)O[C])[O];428.1449:[C]([C][c][c][c][O])c1[c]c(c(c([c]1)O[C])-c2c([c]c([c]c2O[C])[C]3[C]([C][O])OO3)O[C])[O] 482.1940679199999 CNP0187939 C27H30O8 189.0586:[C11H10O3-H]+;207.07:[C11H11O4]+;217.0533:[C12H11O4-2H]+;217.0894:[C13H14O3-H]+;225.079:[C11H13O5]+;235.0995:[C13H14O4]+H+;243.089:[C15H14O3]+H+;251.0936:[C17H15O2]+;253.1091:[C17H15O2+H]+H+;255.0919:[C16H14O3]+H+;261.0822:[C14H13O5]+;262.0854:[C14H13O5]+H+;263.0608:[C13H12O6-H]+;263.0852:[C14H14O5]+H+;269.1035:[C17H17O3]+;271.1216:[C17H17O3+H]+H+;279.0897:[C14H15O6]+;280.093:[C14H15O6]+H+;281.0899:[C14H16O6]+H+;297.1002:[C18H19O4-2H]+;299.1022:[C17H17O5-2H]+;315.1105:[C18H19O5]+;427.1427:[C23H24O8-H]+;428.1449:[C23H24O8]+ UHFFFAOYSA HVCTXCDEFSHFMW 262.790579495356 189.0586_78.6;207.07_61.6;217.0533_9.8;217.0894_53.1;225.079_46.8;235.0995_23.4;243.089_46.8;251.0936_16.6;253.1091_23.4;255.0919_8.9;261.0822_467.6;262.0854_63.8;263.0608_12.1;263.0852_15.7;269.1035_9.6;271.1216_48.9;279.0897_658.9;280.093_99.9;281.0899_9.8;297.1002_999.0;299.1022_31.9;315.1105_85.0;427.1427_13.4;428.1449_9.4 24 33 678 678_CNP0187939 0.8728092432731376 0.7353802192775551 InChI=1S/C25H29N3O7/c1-13-14(8-9-22(29)28-18(23(30)31)6-4-10-27-25(26)33)24(32)35-20-12-21-17(11-16(13)20)15-5-2-3-7-19(15)34-21/h11-12,18H,2-10H2,1H3,(H,28,29)(H,30,31)(H3,26,27,33)/p-1 796.0;1592.0;1144.0;1256.0;1244.0;1056.0;1256.0;1860.0;1060.0;1068.0;1013.0;448.0;1572.0;448.0;1072.0;1256.0;1156.0;1056.0;1056.0;1056.0;1156.0;1672.0;1729.0;696.0 2 189.0586:[C]([C])c1[c]c2[c][c]c([c]c2o1)oc=O;199.0436:c1([C])[c]c(=O)oc2[c]c3c([c]c12)[c][c]o3;207.07:[C]1[C][C]c2c3[c]c(c([C])[c])[c][c]c3oc2[C]1;223.0259:[C]([C])c1[c]c2[c]c3c([C])[c]c(=O)oc3[c]c2o1;225.079:[C]1[C][C]c2c3[c]c(c([C])[c])c([c]c3oc2[C]1)o;235.0995:[C]1[C][C]c2c3[c]c(c([C])[c][C][C])[c][c]c3oc2[C]1;241.0395:[C]([C]c1c([C])c2[c][c]c([c]c2oc1=O)o)C(=[N])[O-];243.089:[C]1[C][C]c2c3[c]c([c][C])c([c]c3oc2[C]1)oc=O;251.0936:[C]1[C][C]c2c3[c]c(c([C])c([C])c=O)[c][c]c3oc2[C]1;253.1091:[C]([C][C][N])[C](C(=O)[O])N=C([C][C]c([c][C])c=O)[O-];255.0919:[C]1[C][C]c2c3[c]c4c([C])[c]c(=O)oc4[c]c3oc2[C]1;263.0852:[C]([C]c1c([C])[c]c([c])oc1=O)C(=N[C]([C])C(=O)[O])[O-];269.1035:[C]1[C][C]c2c3[c]c4c([C])c([C])c(=O)oc4[c]c3oc2[C]1;271.1216:[C]([C][C][N]C(=[N])[O])[C](C(=O)[O])N=C([C][C][c]c=O)[O-];279.0897:[C]([C][C][N]C(=[N])[O])[C](C(=O)[O])N=C([C][C]c([c])c=O)[O-];280.093:[C]([C][C][N]C(=[N])[O])[C](C(=O)[O])N=C([C][C]c([c])c=O)[O-];281.0899:[C]([C][C][N]C(=[N])[O])[C](C(=O)[O])N=C([C][C]c([c])c=O)[O-];297.1002:[C]([C][C][N]C(=[N])[O])[C](C(=O)[O])N=C([C][C]c([c])c(=O)o)[O-];298.1036:[C]([C][C][N]C(=[N])[O])[C](C(=O)[O])N=C([C][C]c([c])c(=O)o)[O-];299.1022:[C]([C][C][N]C(=[N])[O])[C](C(=O)[O])N=C([C][C]c([c])c(=O)o)[O-];315.1105:[C]([C][C][N]C(=[N])[O])[C]N=C([C][C]c1c([C])c([c])c([c])oc1=O)[O-];316.1119:[C]([C][C][N])[C](C(=O)[O])N=C([C][C]c1c([C])c([c])c([c])oc1=O)[O-];427.1427:[C]([C][C][N]C(=[N])[O])[C](C(=O)[O])N=C([C][C]c1c([C])c2[c]c3[c][c]oc3[c]c2oc1=O)[O-];428.1449:[C]([C][C][N]C(=[N])[O])[C](C(=O)[O])N=C([C][C]c1c([C])c2[c]c3[c][c]oc3[c]c2oc1=O)[O-] 482.19327381591 CNP0054946 C25H28N3O7- 189.0586:[C11H6O3+2H]+H+;199.0436:[C12H5O3+H]+H+;207.07:[C15H13O-2H]+;223.0259:[C14H9O3-2H]+;225.079:[C15H13O2]+;235.0995:[C17H17O-2H]+;241.0395:[C13H9NO4-2H]+;243.089:[C15H13O3+H]+H+;251.0936:[C17H15O2]+;253.1091:[C12H16N2O4]+H+;255.0919:[C16H13O3+H]+H+;263.0852:[C13H12NO5]+H+;269.1035:[C17H15O3+H]+H+;271.1216:[C11H15N3O5+H]+H+;279.0897:[C12H15N3O5-2H]+;280.093:[C12H15N3O5-H]+;281.0899:[C12H15N3O5]+;297.1002:[C12H15N3O6]+;298.1036:[C12H15N3O6]+H+;299.1022:[C12H15N3O6+H]+H+;315.1105:[C16H18N3O4-H]+;316.1119:[C16H18N2O5-2H]+;427.1427:[C21H20N3O7]+H+;428.1449:[C21H20N3O7+H]+H+ UHFFFAOYSA GKQVEGVYFVFOQA 260.6625264783516 189.0586_78.6;199.0436_25.5;207.07_61.6;223.0259_10.0;225.079_46.8;235.0995_23.4;241.0395_9.6;243.089_46.8;251.0936_16.6;253.1091_23.4;255.0919_8.9;263.0852_15.7;269.1035_9.6;271.1216_48.9;279.0897_658.9;280.093_99.9;281.0899_9.8;297.1002_999.0;298.1036_167.9;299.1022_31.9;315.1105_85.0;316.1119_27.6;427.1427_13.4;428.1449_9.4 24 33 678 678_CNP0054946 0.8602110778216449 0.7233333819922998 InChI=1S/C28H26N4O4/c1-17(27(34)30-12-5-15-31-14-4-8-24(31)33)36-18-9-10-23-22(16-18)20-11-13-29-25-19-6-2-3-7-21(19)28(35)32(23)26(20)25/h2-3,6-7,9-11,13,16-17H,4-5,8,12,14-15H2,1H3,(H,30,34) 1201.0;2077.0;2449.0;1672.0;1685.0;1113.0;1158.0;1785.0;1572.0;1672.0;1201.0;1773.0;1101.0;1001.0;1091.0;1091.0;1574.0;448.0;1366.0;1101.0 2 207.07:[C]([C][C][N][C]=O)N=C([C]([C])Oc([c])[c])[O];217.0533:[c]1[c][c]c2c([c]1)c(n3c([c][c])c([c])[c]c3[c]2)=O;235.0995:[C]1[C][C]N([C][C][C]N=C([C]O[c][c][c])[O])C1=O;241.0395:[c]1[c][c]c2c([c]1)c(n3c4[c][c][c][c]c4c([c])c3[c]2)=O;243.089:[c]1[c][c]c([c][c]1)c2c3c([c][c]n2)c4[c][c][c][c]c4n3;255.0919:[c]1[c]c([c]c2c3[c][c]n[c]c3nc12)O[C]([C])C(=[N])[O];261.0822:[c]1[c][c]c2c([c]1)c(n3c4[c][c]c([c]c4c([c])c3[c]2)[O])=O;262.0854:[c]1[c]c([c]c2c3[c][c]nc4[c][c]c(n(c12)c34)=O)O[C][C];263.0852:[c]1[c]c([c]c2c3[c][c]nc4[c][c]c(n(c12)c34)=O)O[C][C];269.1035:[c]1[c]c([c]c2c3[c][c]n[c]c3nc12)O[C]([C])C(=N[C])[O];271.1216:[C]1[C][C]N([C][C][C]N=C([C]Oc2[c][c][c][c][c]2)[O])C1=O;279.0897:[c]1[c]c([c]c2c3[c][c]n[c]c3nc12)O[C]([C])C(=N[C][C])[O];281.0899:[c]1[c]c([c]c2c3[c][c]n[c]c3n(c12)c=O)O[C]([C])C(=[N])[O];297.1002:[c]1[c][c]c2c([c]1)[c]n3c4[c][c]c([c]c4c5[c][c]nc2c53)O[C][C];298.1036:[c]1[c][c]c2c([c]1)[c]n3c4[c][c]c([c]c4c5[c][c]nc2c53)O[C][C];299.1022:[c]1[c][c]c2c([c]1)c(n3c4[c][c]c([c]c4c([c][c])c3[c]2)O[C][C])=O;315.1105:[c]1[c][c]c2c([c]1)c(n3c4[c][c]c([c]c4c5[c][c]nc2c53)O[C][C])=O;316.1119:[c]1[c][c]c([c][c]1)c2c3c([c][c]n2)c4[c]c([c][c]c4n3)O[C]([C])[C][O];427.1427:[c]1[c][c]c2c([c]1)c(n3c4[c][c]c([c]c4c5[c][c]nc2c53)O[C]C(=N[C][C][C][N][C]=O)[O])=O;428.1449:[c]1[c][c]c2c([c]1)c(n3c4[c][c]c([c]c4c5[c][c]nc2c53)O[C]C(=N[C][C][C][N][C]=O)[O])=O 482.1954053120001 CNP0327201 C28H26N4O4 207.07:[C10H13N2O3-2H]+;217.0533:[C15H7NO]+;235.0995:[C12H16N2O3-H]+;241.0395:[C17H8NO-H]+;243.089:[C17H9N2+H]+H+;255.0919:[C14H10N3O2+2H]+H+;261.0822:[C17H8NO2+2H]+H+;262.0854:[C16H9N2O2]+H+;263.0852:[C16H9N2O2+H]+H+;269.1035:[C15H12N3O2+2H]+H+;271.1216:[C15H17N2O3-2H]+;279.0897:[C16H14N3O2-H]+;281.0899:[C15H10N3O3]+H+;297.1002:[C20H13N2O]+;298.1036:[C20H13N2O]+H+;299.1022:[C20H13NO2]+;315.1105:[C20H13N2O2+H]+H+;316.1119:[C20H14N2O2+H]+H+;427.1427:[C24H17N4O4+H]+H+;428.1449:[C24H17N4O4+2H]+H+ UHFFFAOYSA QXKRKTZLUCYMDB 256.3924102030822 207.07_61.6;217.0533_9.8;235.0995_23.4;241.0395_9.6;243.089_46.8;255.0919_8.9;261.0822_467.6;262.0854_63.8;263.0852_15.7;269.1035_9.6;271.1216_48.9;279.0897_658.9;281.0899_9.8;297.1002_999.0;298.1036_167.9;299.1022_31.9;315.1105_85.0;316.1119_27.6;427.1427_13.4;428.1449_9.4 20 33 678 678_CNP0327201 0.8372450501308579 0.7224795887397684 InChI=1S/C28H26N4O4/c33-25-8-4-7-24-19-11-17(15-32(24)25)14-31(16-19)26(28(35)36)22-13-29-23-10-9-20(12-21(22)23)30-27(34)18-5-2-1-3-6-18/h1-10,12-13,17,19,26,29H,11,14-16H2,(H,30,34)(H,35,36) 1263.0;1015.0;1158.0;1408.0;653.0;1101.0;348.0;1934.0;1629.0;1201.0;2341.0;1058.0;958.0;1730.0;1309.0;1325.0;1531.0;1529.0;1529.0;1144.0;1256.0;1156.0;1263.0 2 189.0586:[c]1[c][c][c]c2c([c]nc12)[C](C(=O)[O])[N];199.0436:[c]1[c][c][c]c2c([c]nc12)[C](C(=O)[O])[N][C];207.07:[C]12[C][C]([C]N([C]1)[C]C(=O)[O])[c]n([C]2)c=O;217.0533:[c]1[c]c([c]c2c([c]nc12)[C]C(=O)[O])N=[C][O];217.0894:[c]1[c][c][c]c2c([c]nc12)[C](C(=O)[O])N([C])[C];235.0995:[c]1[c][c][c]c([c]1)C(=Nc2[c][c]c3c([c]2)[c][c]n3)[O];241.0395:[c]1[c]c([c]c2c([c]nc12)[C](C(=O)[O])[N])N=C([c])[O];243.089:[c]1[c]c([c]c2c([c]nc12)[C]C(=O)[O])N=C([c][c])[O];253.1091:[c]1[c][c][c]c2c([c]nc12)[C](C(=O)[O])N3[C][C][C][C][C]3;255.0919:[C]12[C][C]([C]N([C]1)[C](c3[c]nc([c])[c]3)C(=O)[O])[c]n[C]2;261.0822:[c]1[c][c][c]c([c]1)C(=Nc2[c][c]c3c([c]2)c([c]n3)[C][N])[O];262.0854:[c]1[c][c][c]c([c]1)C(=Nc2[c][c]c3c([c]2)c([c]n3)[C][N])[O];263.0608:[c]1[c][c][c]c([c]1)C(=Nc2[c][c][c]c([c]2)[c][C]C(=O)[O])[O];269.1035:[c]1[c]c([c]c2c([c]nc12)[C](C(=O)[O])N3[C][C][C][C][C]3)[N];271.1216:[c]1[c][c]c(n2[C][C]3[C][C]([C]N([C]3)[C]([c][c])C(=O)[O])c12)=O;279.0897:[c]1[c][c][c]c([c]1)C(=Nc2[c][c][c]c([c]2)c([c])[C]C(=O)[O])[O];280.093:[c]([c])c([c][c])C(=Nc1[c][c]c2c([c]1)c([c]n2)[C]C(=O)[O])[O];281.0899:[c]([c])c([c][c])C(=Nc1[c][c]c2c([c]1)c([c]n2)[C]C(=O)[O])[O];297.1002:[c]1[c]c([c]c2c([c]nc12)[C](C(=O)[O])N3[C][C][C][C][C]3)N=[C][O];315.1105:[c]1[c][c][c]c([c]1)[C]=Nc2[c][c]c3c([c]2)c([c]n3)[C](C(=O)[O])N([C])[C];316.1119:[c]1[c][c][c]c([c]1)[C]=Nc2[c][c]c3c([c]2)c([c]n3)[C](C(=O)[O])N([C])[C];427.1427:[c]1[c][c][c]c([c]1)C(=Nc2[c][c]c3c([c]2)c([c]n3)[C](C(=O)[O])[N][C][C]([C])[c][c][c][c]c=O)[O];428.1449:[c]1[c][c][c]c([c]1)C(=Nc2[c][c]c3c([c]2)c([c]n3)[C](C(=O)[O])[N][C][C]([C])[c][c][c][c]c=O)[O] 482.195405312 CNP0396423 C28H26N4O4 189.0586:[C10H7N2O2+H]+H+;199.0436:[C11H9N2O2-2H]+;207.07:[C10H12N2O3-H]+;217.0533:[C11H8N2O3]+H+;217.0894:[C12H11N2O2+H]+H+;235.0995:[C15H11N2O]+;241.0395:[C12H8N3O3-H]+;243.089:[C13H9N2O3+H]+H+;253.1091:[C15H15N2O2-2H]+;255.0919:[C14H15N3O2-2H]+;261.0822:[C16H12N3O-H]+;262.0854:[C16H12N3O]+;263.0608:[C16H11NO3-2H]+;269.1035:[C15H15N3O2]+;271.1216:[C15H16N2O3-H]+;279.0897:[C17H12NO3]+H+;280.093:[C16H12N2O3]+;281.0899:[C16H12N2O3]+H+;297.1002:[C16H16N3O3-H]+;315.1105:[C19H15N3O2-2H]+;316.1119:[C19H15N3O2-H]+;427.1427:[C25H21N3O4]+;428.1449:[C25H21N3O4]+H+ UHFFFAOYSA GRHGSMGHAGADNA 256.0897750485581 189.0586_78.6;199.0436_25.5;207.07_61.6;217.0533_9.8;217.0894_53.1;235.0995_23.4;241.0395_9.6;243.089_46.8;253.1091_23.4;255.0919_8.9;261.0822_467.6;262.0854_63.8;263.0608_12.1;269.1035_9.6;271.1216_48.9;279.0897_658.9;280.093_99.9;281.0899_9.8;297.1002_999.0;315.1105_85.0;316.1119_27.6;427.1427_13.4;428.1449_9.4 23 33 678 678_CNP0396423 0.8431893495897682 0.7174573648440621 InChI=1S/C28H26N4O4/c1-14(2)31-12-19-24(18-11-16-10-17(36-4)8-9-20(16)30-27(18)34)26-22(13-32(15(3)33)28(26)35)29-21-6-5-7-23(31)25(19)21/h5-12,14,24,29H,13H2,1-4H3,(H,30,34) 1158.0;2184.0;2185.0;1201.0;2077.0;1977.0;1101.0;1001.0;1201.0;2286.0;853.0;2186.0;1058.0;1463.0;1013.0;1113.0;1058.0;1101.0;1201.0;1713.0;1058.0;958.0;853.0 2 189.0586:[c]([c])c([c])[N]C=1[C]N(C([C])=O)C([C]1)=O;225.079:[c]1[c]c([c]c2[c]c([C]([c][c])[C])c(nc12)=O)O[C];235.0995:[c]1[c][c]c2c3c([c]n2[C]([C])[C])[C]C(=[C][N]c13)[C]=O;241.0395:C([C])(N1[C]C(=C([C]c2[c][c][c]nc2=O)C1=O)[N])=O;243.089:C([C])(N1[C][C]=C([C]c2[c][c]c([c])nc2=O)C1=O)=O;251.0936:[c]1[c][c]c2c([c][c]n2[C]([C])[C])c1[N]C=3[C][N]C([C]3)=O;253.1091:[c]1[c][c]c2c([c][c]n2[C]([C])[C])c1[N]C=3[C][N]C([C]3)=O;255.0919:[c]1[c][c]c2c([c][c]n2)c1[N]C=3[C]N(C([C])=O)C([C]3)=O;262.0854:[c]1[c][c][c]c2c([c])[C]([c])C3=C([C]N(C([C])=O)C3=O)[N]c12;263.0608:[c]1[c][c]c2c3c([c]n2)[C]C4=C([C]N(C([C])=O)C4=O)[N]c13;263.0852:[c]1[c][c][c]c2c([c])[C]([c])C3=C([C]N(C([C])=O)C3=O)[N]c12;269.1035:[c]1[c]c([c]c2[c]c([C]C3=[C][C][N]C3=O)c(nc12)=O)O[C];271.1216:[c]1[c]c([c]c2[c]c([C]C(=C([C])[N])[C]=O)c(nc12)=O)O[C];279.0897:[c]1[c][c][c]c2[c]c([C]C3=[C][C]N(C([C])=O)C3=O)c(nc12)=O;280.093:[c]1[c][c][c]c2[c]c([C]C3=[C][C]N(C([C])=O)C3=O)c(nc12)=O;281.0899:[c]1[c]c([c]c2[c]c([C]C3=C([C][N]C3=O)[N])c(nc12)=O)O[C];297.1002:[c]1[c]c([c]c2[c]c([C]C3=[C][C]N([C]=O)C3=O)c(nc12)=O)O[C];298.1036:[c]1[c]c([c]c2[c]c([C]C3=[C][C]N([C]=O)C3=O)c(nc12)=O)O[C];299.1022:[c]1[c]c([c][c]c1nc([c][C]C2=[C][C]N(C([C])=O)C2=O)=O)O[C];315.1105:[c]1[c][c]c2c(c([c]n2)[C]c3[c]c4[c]c([c][c]c4nc3=O)O[C])c1[N];316.1119:[c]1[c][c]c2c(c([c]n2)[C]c3[c]c4[c]c([c][c]c4nc3=O)O[C])c1[N];427.1427:[c]1[c][c]c2c3c([c]n2)[C](c4[c]c5[c]c([c][c]c5nc4=O)O[C])C6=C([C]N([C]=O)C6=O)[N]c13;428.1449:[c]1[c][c]c2c3c([c]n2)[C](c4[c]c5[c]c([c][c]c5nc4=O)O[C])C(=[C][N]c13)C([N]C([C])=O)=O 482.195405312 CNP0411959 C28H26N4O4 189.0586:[C10H8N2O2]+H+;225.079:[C14H10NO2]+H+;235.0995:[C15H13N2O-2H]+;241.0395:[C12H9N3O3-2H]+;243.089:[C13H9N2O3+H]+H+;251.0936:[C15H14N3O-H]+;253.1091:[C15H14N3O]+H+;255.0919:[C14H10N3O2+2H]+H+;262.0854:[C16H11N2O2-H]+;263.0608:[C15H11N3O2-2H]+;263.0852:[C16H11N2O2]+;269.1035:[C15H11N2O3+H]+H+;271.1216:[C15H12N2O3+2H]+H+;279.0897:[C16H10N2O3]+H+;280.093:[C16H10N2O3+H]+H+;281.0899:[C15H12N3O3-H]+;297.1002:[C16H11N2O4+H]+H+;298.1036:[C16H11N2O4+2H]+H+;299.1022:[C16H13N2O4+H]+H+;315.1105:[C19H14N3O2-H]+;316.1119:[C19H14N3O2]+;427.1427:[C24H16N4O4+2H]+H+;428.1449:[C24H17N4O4+2H]+H+ UHFFFAOYSA QCPJVZSJHBMOPH 254.3095999297865 189.0586_78.6;225.079_46.8;235.0995_23.4;241.0395_9.6;243.089_46.8;251.0936_16.6;253.1091_23.4;255.0919_8.9;262.0854_63.8;263.0608_12.1;263.0852_15.7;269.1035_9.6;271.1216_48.9;279.0897_658.9;280.093_99.9;281.0899_9.8;297.1002_999.0;298.1036_167.9;299.1022_31.9;315.1105_85.0;316.1119_27.6;427.1427_13.4;428.1449_9.4 23 33 678 678_CNP0411959 0.8383945907149712 0.7152314348517907 InChI=1S/C28H26N4O4/c1-14(2)31-12-19-24(18-10-16-8-9-17(36-4)11-21(16)30-27(18)34)26-22(13-32(15(3)33)28(26)35)29-20-6-5-7-23(31)25(19)20/h5-12,14,24,29H,13H2,1-4H3,(H,30,34) 1158.0;2184.0;2185.0;1201.0;2077.0;1977.0;1101.0;1001.0;1201.0;2550.0;853.0;2450.0;1058.0;1463.0;1013.0;1113.0;1058.0;1101.0;1201.0;1877.0;1058.0;958.0;853.0 2 189.0586:[c]([c])c([c])[N]C=1[C]N(C([C])=O)C([C]1)=O;225.079:[c]1[c]c2[c]c([C]([c][c])[C])c(nc2[c]c1O[C])[O];235.0995:[c]1[c][c]c2c3c([c]n2[C]([C])[C])[C]C(=[C][N]c13)[C]=O;241.0395:C([C])(N1[C]C(=C([C]c2[c][c][c]nc2[O])C1=O)[N])=O;243.089:C([C])(N1[C][C]=C([C]c2[c]c([c])[c]nc2[O])C1=O)=O;251.0936:[c]1[c][c]c2c([c][c]n2[C]([C])[C])c1[N]C=3[C][N]C([C]3)=O;253.1091:[c]1[c][c]c2c([c][c]n2[C]([C])[C])c1[N]C=3[C][N]C([C]3)=O;255.0919:[c]1[c][c]c2c([c][c]n2)c1[N]C=3[C]N(C([C])=O)C([C]3)=O;262.0854:[c]1[c][c][c]c2c([c])[C]([c])C3=C([C]N(C([C])=O)C3=O)[N]c12;263.0608:[c]1[c][c]c2c3c([c]n2)[C]C4=C([C]N(C([C])=O)C4=O)[N]c13;263.0852:[c]1[c][c][c]c2c([c])[C]([c])C3=C([C]N(C([C])=O)C3=O)[N]c12;269.1035:[c]1[c]c2[c]c([C]C3=[C][C][N]C3=O)c(nc2[c]c1O[C])[O];271.1216:[c]1[c]c2[c]c([C]C(=C([C])[N])[C]=O)c(nc2[c]c1O[C])[O];279.0897:[c]1[c]c2[c]c([C]C3=[C][C]N(C([C])=O)C3=O)c(nc2[c][c]1)[O];280.093:[c]1[c]c2[c]c([C]C3=[C][C]N(C([C])=O)C3=O)c(nc2[c][c]1)[O];281.0899:[c]1[c]c2[c]c([C]C3=C([C][N]C3=O)[N])c(nc2[c]c1O[C])[O];297.1002:[c]1[c]c2[c]c([C]C3=[C][C]N([C]=O)C3=O)c(nc2[c]c1O[C])[O];298.1036:[c]1[c]c2[c]c([C]C3=[C][C]N([C]=O)C3=O)c(nc2[c]c1O[C])[O];299.1022:C([C])(N1[C]C(=C([C]c2[c][c]c([c][c]O[C])nc2[O])C1=O)[N])=O;315.1105:[c]1[c][c]c2c(c([c]n2)[C]c3[c]c4[c][c]c([c]c4nc3[O])O[C])c1[N];316.1119:[c]1[c][c]c2c(c([c]n2)[C]c3[c]c4[c][c]c([c]c4nc3[O])O[C])c1[N];427.1427:[c]1[c][c]c2c3c([c]n2)[C](c4[c]c5[c][c]c([c]c5nc4[O])O[C])C6=C([C]N([C]=O)C6=O)[N]c13;428.1449:[c]1[c][c]c2c3c([c]n2)[C](c4[c]c5[c][c]c([c]c5nc4[O])O[C])C(=[C][N]c13)C([N]C([C])=O)=O 482.195405312 CNP0167433 C28H26N4O4 189.0586:[C10H8N2O2]+H+;225.079:[C14H10NO2]+H+;235.0995:[C15H13N2O-2H]+;241.0395:[C12H9N3O3-2H]+;243.089:[C13H9N2O3+H]+H+;251.0936:[C15H14N3O-H]+;253.1091:[C15H14N3O]+H+;255.0919:[C14H10N3O2+2H]+H+;262.0854:[C16H11N2O2-H]+;263.0608:[C15H11N3O2-2H]+;263.0852:[C16H11N2O2]+;269.1035:[C15H11N2O3+H]+H+;271.1216:[C15H12N2O3+2H]+H+;279.0897:[C16H10N2O3]+H+;280.093:[C16H10N2O3+H]+H+;281.0899:[C15H12N3O3-H]+;297.1002:[C16H11N2O4+H]+H+;298.1036:[C16H11N2O4+2H]+H+;299.1022:[C15H13N3O4]+;315.1105:[C19H14N3O2-H]+;316.1119:[C19H14N3O2]+;427.1427:[C24H16N4O4+2H]+H+;428.1449:[C24H17N4O4+2H]+H+ UHFFFAOYSA SDMIDXKMWBEACU 253.5205978321785 189.0586_78.6;225.079_46.8;235.0995_23.4;241.0395_9.6;243.089_46.8;251.0936_16.6;253.1091_23.4;255.0919_8.9;262.0854_63.8;263.0608_12.1;263.0852_15.7;269.1035_9.6;271.1216_48.9;279.0897_658.9;280.093_99.9;281.0899_9.8;297.1002_999.0;298.1036_167.9;299.1022_31.9;315.1105_85.0;316.1119_27.6;427.1427_13.4;428.1449_9.4 23 33 678 678_CNP0167433 0.8375414994069165 0.7137307272971587 InChI=1S/C25H29N3O7/c1-32-17-6-5-14(11-18(17)33-2)8-10-28-24(30)21(23(29)27-25(28)31)22-16-13-20(35-4)19(34-3)12-15(16)7-9-26-22/h5-6,11-13,22,26,29H,7-10H2,1-4H3,(H,27,31)/p-1 1977.0;1070.0;970.0;1113.0;1521.0;1877.0;1213.0;1013.0;653.0;2384.0;908.0;1001.0;1320.0;1463.0;960.0;1060.0;2448.0;665.0;708.0;958.0;1213.0 2 189.0586:[c]1[c]c([C][C]nc([n])[O])[c]c([c]1)O[C];207.07:[c]1[c]c([C][C]nc([n])[O])[c]c(c1[O])O[C];217.0533:[c]1[c]c([C][C]n(c=O)c([n])[O])[c]c([c]1)O[C];217.0894:[C]1[C]c2[c][c]c([c]c2[C]([c]c([n])[O-])[N]1)O[C];225.079:[C]([C][c][c]c([c]O[C])O[C])n(c=O)c([n])[O];235.0995:[c]1[c]c([C][C]n(c=O)[c][n])[c]c(c1O[C])O[C];243.089:[C]1[C]c2[c][c]c([c]c2[C]([c]c(n[c][O])[O-])[N]1)O[C];251.0936:[c]1[c]c([C][C]n(c=O)c([n])[O])[c]c(c1O[C])O[C];255.0919:[C]([C][c][c]c([c]O[C])O[C])n(c=O)c(n[c][O-])[O];261.0822:[c]1[c]c([C][C]n2c([c]c(nc2[O])[O-])=O)[c]c([c]1)O[C];262.0854:[c]1[c]c([C][C]nc(nc([c])[O-])[O])[c]c(c1O[C])O[C];263.0608:[c]1[c]c([C][C]n(c=O)c(n[c][O-])[O])[c]c(c1[O])O[C];263.0852:[c]1[c]c(c([c]c1[C]c(c(n[c][O])[O-])c=O)O[C])O[C];279.0897:[c]1[c]c([C][C]n(c=O)c(n[c][O-])[O])[c]c(c1O[C])O[C];280.093:[c]1[c]c([C][C]n(c=O)c(n[c][O-])[O])[c]c(c1O[C])O[C];297.1002:[C]1[C]c([c])c([c])[C](c2c(nc(n([C][C]c([c])[c])c2=O)[O])[O-])[N]1;299.1022:[C]1[C]c2[c]c(c([c]c2[C](c3c(n[c]nc3=O)[O-])[N]1)O[C])O[C];315.1105:[C]1[C]c2[c]c(c([c]c2[C](c3[c]nc(n([C])c3=O)[O])[N]1)O[C])O[C];316.1119:[C][C]c1[c]c(c([c]c1[C]c2c(nc(n([C])c2=O)[O])[O-])O[C])O[C];427.1427:[c]1[c]c([C][C]n2c(c([C]c3[c]c(c([c][c]3)O[C])O[C])c(nc2[O])[O-])=O)[c]c(c1[O])O[C];428.1449:[C]([C][c][c]c(c([c])O[C])O[C])n1c(c([C]c2[c]c(c([c][c]2)O[C])O[C])c(nc1[O])[O-])=O 482.19327381591 CNP0400975 C25H28N3O7- 189.0586:[C10H10N2O2-H]+;207.07:[C10H11N2O3]+;217.0533:[C11H10N2O3-H]+;217.0894:[C12H10N2O2+2H]+H+;225.079:[C10H12N2O4]+H+;235.0995:[C12H12N2O3+2H]+H+;243.089:[C13H11N2O3]+;251.0936:[C12H14N2O4]+H+;255.0919:[C11H12N2O5+2H]+H+;261.0822:[C13H10N2O4+2H]+H+;262.0854:[C13H14N2O4]+;263.0608:[C12H11N2O5]+;263.0852:[C13H10NO5+2H]+H+;279.0897:[C13H14N2O5]+H+;280.093:[C13H14N2O5+H]+H+;297.1002:[C16H15N3O3]+;299.1022:[C15H13N3O4]+;315.1105:[C16H17N3O4]+;316.1119:[C16H16N2O5]+;427.1427:[C22H20N2O7+2H]+H+;428.1449:[C22H22N2O7+H]+H+ UHFFFAOYSA ISWDAYCSAPTHED 252.98865773854936 189.0586_78.6;207.07_61.6;217.0533_9.8;217.0894_53.1;225.079_46.8;235.0995_23.4;243.089_46.8;251.0936_16.6;255.0919_8.9;261.0822_467.6;262.0854_63.8;263.0608_12.1;263.0852_15.7;279.0897_658.9;280.093_99.9;297.1002_999.0;299.1022_31.9;315.1105_85.0;316.1119_27.6;427.1427_13.4;428.1449_9.4 21 33 678 678_CNP0400975 0.8352507016481894 0.7129005119615474 InChI=1S/C27H30O8/c1-7-14(2)26(28)35-24-17-12-22(32-5)21(31-4)11-16(17)23-15(8-9-20(30-3)25(23)33-6)10-18-19(24)13-34-27(18)29/h7-9,11-12,18-19,24H,10,13H2,1-6H3 348.0;2120.0;1668.0;1256.0;1056.0;696.0;1256.0;1156.0;2020.0;1056.0;1256.0;1156.0;1056.0;1144.0;1244.0;1256.0;1156.0;1056.0;348.0 2 189.0586:[c]([c]c([C][C]1[C][C]OC1=O)[c])[c]O[C];207.07:c([c])([C][C]C(=O)[O])[c]c(c([c])O[C])O[C];217.0533:[c]1[c]c([C][C]2[C][C]OC2=O)[c]c(c1[O])O[C];217.0894:[C]([C])=C([C])C(=O)O[C]c1[c]c([c][c][c]1)O[C];235.0995:[c]1[c]c([C][C]2[C][C]OC2=O)[c]c(c1O[C])O[C];243.089:[c]1[c][c]c(-c2[c]c(c([c][c]2)O[C])O[C])c([c]1)O[C];251.0936:[c]1[c]c(c([c]c1[C]([C]2[C]OC([C]2)=O)[O])O[C])O[C];253.1091:[C]([C])=C([C])C(=O)O[C]([c][c][c]O[C])[C][C]O[C]=O;255.0919:[c]1[c]c([C])c(-c2[c]c(c([c][c]2)O[C])O[C])c([c]1)O[C];261.0822:[c]1[c]c(c([c]c1[C]([C]2[C]OC([C]2[C])=O)[O])O[C])O[C];262.0854:[c]1[c]c(c([c]c1[C]([C]2[C]OC([C]2[C])=O)[O])O[C])O[C];263.0852:[c]1[c]c(c([c]c1[C]([C]2[C]OC([C]2[C])=O)[O])O[C])O[C];279.0897:[c]1[c]c(c([c]c1[C]([C]2[C]OC([C]2)=O)O[C]=O)O[C])O[C];280.093:[c]1[c]c(c([c]c1[C]([C]2[C]OC([C]2)=O)O[C]=O)O[C])O[C];297.1002:[c]1[c]c([C])c(-c2[c]c(c([c]c2[C])O[C])O[C])c(c1O[C])O[C];299.1022:[C]([C])=C([C])C(=O)O[C](c1[c]c([c][c][c]1)O[C])[C]2[C]OC([C]2)=O;315.1105:[C]([C])=C([C])C(=O)O[C](c1[c]c([c][c][c]1)O[C])[C]2[C]OC([C]2[C])=O;427.1427:[c]1[c]c2[C][C]3[C]([C]OC3=O)[C](c4[c]c(c([c]c4-c2c(c1O[C])O[C])O[C])O[C])O[C]=O;428.1449:[c]1[c]c2[C][C]3[C]([C]OC3=O)[C](c4[c]c(c([c]c4-c2c(c1O[C])O[C])O[C])O[C])O[C]=O 482.19406792 CNP0338606 C27H30O8 189.0586:[C11H11O3-2H]+;207.07:[C11H11O4]+;217.0533:[C12H11O4-2H]+;217.0894:[C13H12O3]+H+;235.0995:[C13H14O4]+H+;243.089:[C15H12O3+2H]+H+;251.0936:[C13H13O5+H]+H+;253.1091:[C13H15O5+H]+H+;255.0919:[C16H14O3]+H+;261.0822:[C14H15O5-2H]+;262.0854:[C14H15O5-H]+;263.0852:[C14H15O5]+;279.0897:[C14H13O6+H]+H+;280.093:[C14H13O6+2H]+H+;297.1002:[C18H19O4-2H]+;299.1022:[C17H16O5-H]+;315.1105:[C18H18O5]+H+;427.1427:[C23H23O8]+;428.1449:[C23H23O8]+H+ UHFFFAOYSA QMOKBKGBBBPRIE 252.69438000136176 189.0586_78.6;207.07_61.6;217.0533_9.8;217.0894_53.1;235.0995_23.4;243.089_46.8;251.0936_16.6;253.1091_23.4;255.0919_8.9;261.0822_467.6;262.0854_63.8;263.0852_15.7;279.0897_658.9;280.093_99.9;297.1002_999.0;299.1022_31.9;315.1105_85.0;427.1427_13.4;428.1449_9.4 19 33 678 678_CNP0338606 0.8660312670644433 0.7044669835515897 InChI=1S/C27H30O8/c1-27(13-14-5-3-2-4-6-14)23(31)10-18-20(35-27)12-21-24(26(18)33)19(30)11-22(34-21)25(32)15-7-16(28)9-17(29)8-15/h7-9,11-12,14,23,25,28-29,31-33H,2-6,10,13H2,1H3 796.0;1256.0;1056.0;1256.0;1504.0;1156.0;1404.0;1932.0;1520.0;696.0;796.0;1324.0;896.0;1168.0;896.0;1244.0;1244.0;1044.0;696.0 2 189.0586:c12[C][C](C([C])([C])Oc2[c][c][c]c1[O])[O];207.07:c12[C][C](C([C])([C])Oc2[c]c([c]c1[O])o)[O];217.0533:c12[C][C](C([C])([C])Oc2[c][c]c(c=O)c1[O])[O];217.0894:[C]([C])[C]C1([C])[C]([C]c2c([c][c][c]c2[O])O1)[O];218.0106:c1([C][C][O])c([c]c2c(c([c][c]o2)=O)c1[O])[O];235.0995:[C]([C])[C]C1([C])[C]([C]c2c([c]c([c]c2[O])o)O1)[O];241.0395:c([c])([c])[C](c1[c]c(c2c([c][c]c([C])c2[O])o1)=O)[O];251.0936:c12[C][C](C([C])([C])Oc2[c]c(c(c([c])=O)c1[O])o)[O];261.0822:c12[C][C](C([C])([C])Oc2[c]c3c(c([c][c]o3)=O)c1[O])[O];262.0854:c12[C][C](C([C])([C])Oc2[c]c3c(c([c][c]o3)=O)c1[O])[O];263.0608:c1([c]c([c]c([c]1)[O])[O])[C](c2[c]c(c([c]o2)[c][O])=O)[O];263.0852:c12[C][C](C([C])([C])Oc2[c]c3c(c([c][c]o3)=O)c1[O])[O];271.1216:[C]1[C][C][C][C]([C]1)[C]C2([C])[C][C]c3c([c]c([c]c3[O])o)O2;279.0897:c12[C][C]([C]([C])Oc2[c]c3c(c([c]c([C][O])o3)=O)c1[O])[O];297.1002:[C]1[C][C][C][C]([C]1)[C][C]([C])Oc2[c]c3c(c([c][c]o3)=O)c([c]2)[O];299.1022:[C]([C])[C][C]C1([C])[C]([C]c2c([c]c3c(c([c][c]o3)=O)c2[O])O1)[O];315.1105:[C]([C])[C]([C])[C]C1([C])[C]([C]c2c([c]c3c(c([c][c]o3)=O)c2[O])O1)[O];427.1427:[C]([C])[C]C1([C])[C]([C]c2c([c]c3c(c([c]c([C](c4[c]c([c]c([c]4)[O])[O])[O])o3)=O)c2[O])O1)[O];428.1449:[C]([C])[C]C1([C])[C]([C]c2c([c]c3c(c([c]c([C](c4[c]c([c]c([c]4)[O])[O])[O])o3)=O)c2[O])O1)[O] 482.1940679199999 CNP0162068 C27H30O8 189.0586:[C11H11O3-2H]+;207.07:[C11H11O4]+;217.0533:[C12H11O4-2H]+;217.0894:[C13H14O3-H]+;218.0106:[C11H7O5-H]+;235.0995:[C13H14O4]+H+;241.0395:[C14H9O4]+;251.0936:[C13H12O5+2H]+H+;261.0822:[C14H12O5]+H+;262.0854:[C14H12O5+H]+H+;263.0608:[C13H9O6+H]+H+;263.0852:[C14H12O5+2H]+H+;271.1216:[C17H20O3-H]+;279.0897:[C14H12O6+2H]+H+;297.1002:[C18H19O4-2H]+;299.1022:[C17H17O5-2H]+;315.1105:[C18H19O5]+;427.1427:[C23H22O8]+H+;428.1449:[C23H22O8+H]+H+ UHFFFAOYSA WIYQHFQDZUFOAT 249.705035489721 189.0586_78.6;207.07_61.6;217.0533_9.8;217.0894_53.1;218.0106_10.8;235.0995_23.4;241.0395_9.6;251.0936_16.6;261.0822_467.6;262.0854_63.8;263.0608_12.1;263.0852_15.7;271.1216_48.9;279.0897_658.9;297.1002_999.0;299.1022_31.9;315.1105_85.0;427.1427_13.4;428.1449_9.4 19 33 678 678_CNP0162068 0.8692207303271361 0.6992393762612763 InChI=1S/C28H26N4O4/c1-34-20-10-6-8-17-23-22(36-3)14-30-26(28(23)32-24(17)20)19(33)13-21(35-2)27-25-16(11-12-29-27)15-7-4-5-9-18(15)31-25/h4-12,14,19,21,31-33H,13H2,1-3H3 1584.0;1572.0;1685.0;1773.0;1672.0;1325.0;708.0;808.0;708.0;908.0;708.0;1674.0;1684.0;1584.0;1785.0;348.0;1584.0;908.0;2548.0;908.0;808.0;2449.0;1585.0 2 189.0586:c1([c])c2c([c]nc([C][O])c2n[c]1)O[C];199.0436:[c]1[c][c]c(c2c1c(c([c][n])O[C])[c]n2)[O];207.07:[C]([C][C]O[C])(c1c([c]c([c]n1)O[C])[n])[O];217.0533:c1([c]nc([C][O])c2c1[c]c([c]O[C])n2)O[C];217.0894:[c]1[c][c]c(c2c1c(c([c][n])O[C])[c]n2)O[C];225.079:[c]1[c][c][c]c2c1c3c([c]nc([C][O])c3n2)O[C];235.0995:[c]1[c][c]c2c3[c][c]nc([C]([C][C])O[C])c3nc2[c]1;243.089:[c]1[c][c]c(c2c1c3c([c]nc([C][O])c3n2)O[C])[O];251.0936:[c]1[c][c]c(c2c1c3c([c]nc([C][C])c3n2)O[C])O[C];253.1091:[c]1[c][c]c(c2c1c3c([c]nc([C][C])c3n2)O[C])O[C];255.0919:[c]1[c][c]c([c]c1c2c([c]nc([C]([C])[O])[c]2)O[C])O[C];261.0822:[c]1[c][c]c2c3[c][c]nc([C][C][C]([c]n[c])[O])c3nc2[c]1;262.0854:[c]1[c][c]c2c3[c][c]nc([C][C][C]([c]n[c])[O])c3nc2[c]1;269.1035:[c]1[c][c]c2c3[c][c]nc([C]([C][C]([c][n])[O])[O])c3nc2[c]1;271.1216:[c]1[c][c]c(c2c1c3c([c]nc([C]([C])[O])c3n2)O[C])O[C];279.0897:[c]1[c][c]c2c3[c][c]nc([C]([C][C]([c]n[c])[O])[O])c3nc2[c]1;281.0899:[c]1[c][c][c]c2c1c3c([c]nc([C]([C][C]O[C])[O])c3n2)O[C];297.1002:[c]1[c]c2c([c])[c]nc2c([C]([C][C]([c]n[c][c]O[C])[O])O[C])n1;298.1036:[c]1[c][c]c(c2c1c3c([c]nc([C]([C][C]O[C])[O])c3n2)O[C])[O];299.1022:[c]1[c][c]c(c2c1c3c([c]nc([C]([C][C]O[C])[O])c3n2)O[C])[O];315.1105:c1([c])c2c([c]nc([C]([C][C]([c][n])O[C])[O])c2nc1[c]O[C])O[C];427.1427:[c]1[c][c]c2[c]c([c][C]([C][C](c3c4c(c5[c][c][c]c(c5n4)[O])c([c]n3)O[C])[O])O[C])nc2[c]1;428.1449:[c]1[c][c]c(c2c1c3c([c]nc([C]([C][C](c4c5c([c][c]n4)c([c])[c]n5)O[C])[O])c3n2)O[C])[O] 482.1954053120001 CNP0229597 C28H26N4O4 189.0586:[C10H8N2O2]+H+;199.0436:[C11H8N2O2-H]+;207.07:[C10H13N2O3-2H]+;217.0533:[C11H10N2O3-H]+;217.0894:[C12H11N2O2+H]+H+;225.079:[C13H9N2O2]+;235.0995:[C15H12N2O-H]+;243.089:[C13H10N2O3]+H+;251.0936:[C15H13N2O2-2H]+;253.1091:[C15H13N2O2]+;255.0919:[C15H14NO3-H]+;261.0822:[C16H12N3O-H]+;262.0854:[C16H12N3O]+;269.1035:[C15H12N3O2+2H]+H+;271.1216:[C15H15N2O3]+;279.0897:[C16H13N3O2]+;281.0899:[C16H15N2O3-2H]+;297.1002:[C16H16N3O3-H]+;298.1036:[C16H16N2O4-2H]+;299.1022:[C16H16N2O4-H]+;315.1105:[C16H17N3O4]+;427.1427:[C25H21N3O4]+;428.1449:[C24H20N4O4]+ UHFFFAOYSA XVEJXALIVXUAGW 247.85206026954387 189.0586_78.6;199.0436_25.5;207.07_61.6;217.0533_9.8;217.0894_53.1;225.079_46.8;235.0995_23.4;243.089_46.8;251.0936_16.6;253.1091_23.4;255.0919_8.9;261.0822_467.6;262.0854_63.8;269.1035_9.6;271.1216_48.9;279.0897_658.9;281.0899_9.8;297.1002_999.0;298.1036_167.9;299.1022_31.9;315.1105_85.0;427.1427_13.4;428.1449_9.4 23 33 678 678_CNP0229597 0.8365803185225407 0.694211168800595 InChI=1S/C28H26N4O4/c33-26(15-25-28(35)31-24-9-5-4-8-21(24)27(34)32-25)29-13-12-19-16-30-23-11-10-20(14-22(19)23)36-17-18-6-2-1-3-7-18/h1-11,14,16,25,30H,12-13,15,17H2,(H,29,33)(H,31,35)(H,32,34) 2242.0;348.0;973.0;1529.0;713.0;696.0;1521.0;448.0;708.0;1672.0;1070.0;1773.0;1378.0;1278.0;2077.0;1785.0;1685.0;1213.0;1113.0;1013.0;1013.0;1013.0;2342.0 2 189.0586:[c]1[c][c]c2c([c]1)N=C([C]([C])N=C2[O])[O];199.0436:[c]1[c][c]c2c([c]1)N=C([C]([C][C])N=C2[O])[O];207.07:[c]([c])c1[c]C(=N[C]([C]C(=[N])[O])C(=N1)[O])[O];217.0533:[c]1[c][c]c2c([c]1)N=C([C]([C][C][O])N=C2[O])[O];217.0894:[c]1[c]c([c]c2c([C][C]N=[C][O])[c]nc12)O[C];225.079:[c]1[c][c][c]c2c([C][C]N=C([C][C][N])[O])[c]nc12;235.0995:[c]1[c][c][c]c([c]1)[C]Oc2[c][c]c3c([c]2)c([C])[c]n3;243.089:[c]1[c][c]c2c([c]1)N=C([C]([C][C]=N[C][C])N=C2[O])[O];253.1091:[c]([c])[c][C]Oc1[c][c]c2c([c]1)c([C][C]N=[C][O])[c]n2;255.0919:[c]1[c][c][c]c2c([C][C]N=C([C][C]C(=[N])[O])[O])[c]nc12;263.0852:[c]1[c][c][c]c([c]1)[C]Oc2[c][c][c]c([c]2)[c][C][C]N=[C][O];269.1035:[c]1[c][c][c]c2c([C][C]N=C([C][C](C(=[N])[O])[N])[O])[c]nc12;271.1216:[c]1[c][c][c]c2c([C][C]N=C([C][C](C(=[N])[O])[N])[O])[c]nc12;279.0897:[c]1[c][c][c]c([c]1)N=C([C][C]C(=N[C][C]c2[c]n[c][c]2)[O])[O];280.093:[c]1[c][c]c2c([c]1)N=C([C]([C][C]=N[C][C][c][c][n])N=C2[O])[O];281.0899:[c]1[c][c]c2c([c]1)N=C([C]([C][C]=N[C][C][c][c][n])N=C2[O])[O];297.1002:[c]1[c][c][c]c2c([C][C]N=C([C][C](C(=[N])[O])N=[C][O])[O])[c]nc12;298.1036:[c]1[c][c][c]c2c([C][C]N=C([C][C](C(=[N])[O])N=[C][O])[O])[c]nc12;299.1022:[c]1[c][c][c]c2c([C][C]N=C([C][C](C(=[N])[O])N=[C][O])[O])[c]nc12;315.1105:[c]1[c]c([c]c2c([C][C]N=C([C][C](C(=[N])[O])N=[C][O])[O])[c]nc12)[O];316.1119:[c]1[c]c([c]c2c([C][C]N=C([C][C](C(=[N])[O])N=[C][O])[O])[c]nc12)[O];427.1427:[c]1[c][c]c([c][c]1)C(=N[C]([C]C(=N[C][C]c2[c]nc3[c][c]c([c]c23)O[C][c][c][c])[O])[C][O])[O];428.1449:[c]1[c][c]c([c][c]1)C(=N[C]([C]C(=N[C][C]c2[c]nc3[c][c]c([c]c23)O[C][c][c][c])[O])[C][O])[O] 482.195405312 CNP0409898 C28H26N4O4 189.0586:[C10H9N2O2]+;199.0436:[C11H7N2O2]+;207.07:[C9H8N3O3]+H+;217.0533:[C11H10N2O3-H]+;217.0894:[C12H12N2O2]+H+;225.079:[C13H13N3O-2H]+;235.0995:[C16H14NO-H]+;243.089:[C13H12N3O2]+H+;253.1091:[C15H14N2O2-H]+;255.0919:[C14H14N3O2-H]+;263.0852:[C17H15NO2-2H]+;269.1035:[C14H14N4O2-H]+;271.1216:[C14H14N4O2]+H+;279.0897:[C16H15N3O2-2H]+;280.093:[C15H14N4O2-2H]+;281.0899:[C15H14N4O2-H]+;297.1002:[C15H15N4O3-2H]+;298.1036:[C15H15N4O3-H]+;299.1022:[C15H15N4O3]+;315.1105:[C15H15N4O4]+;316.1119:[C15H15N4O4]+H+;427.1427:[C25H23N3O4-2H]+;428.1449:[C25H23N3O4-H]+ UHFFFAOYSA YYKPIROMFSWCPG 246.0697642191469 189.0586_78.6;199.0436_25.5;207.07_61.6;217.0533_9.8;217.0894_53.1;225.079_46.8;235.0995_23.4;243.089_46.8;253.1091_23.4;255.0919_8.9;263.0852_15.7;269.1035_9.6;271.1216_48.9;279.0897_658.9;280.093_99.9;281.0899_9.8;297.1002_999.0;298.1036_167.9;299.1022_31.9;315.1105_85.0;316.1119_27.6;427.1427_13.4;428.1449_9.4 23 33 678 678_CNP0409898 0.8305188722820775 0.6931443664000361 InChI=1S/C27H30O8/c1-30-19-7-5-6-16(10-19)8-9-17-11-20(29)26(21(12-17)31-2)35-27-22(32-3)13-18(14-23(27)33-4)25-24(15-28)34-25/h5-7,10-14,24-25,28-29H,8-9,15H2,1-4H3 1584.0;1784.0;820.0;1784.0;1584.0;360.0;1572.0;720.0;1572.0;1772.0;820.0;1572.0;1572.0;1684.0;1572.0;1684.0;1224.0;1224.0;1224.0;1584.0;1256.0;1056.0;1684.0 2 189.0586:[C]([C][c][c])c1[c]c(c(c([c]1)O[C])[O])[O];207.07:c1([c]c(c(c([c]1)O[C])[O])O[C])[C]2[C]([C])O2;217.0533:c1([c]c(c(c([c]1)O[C])O[c])O[C])[C]2[C]([C])O2;217.0894:[c]([c])c([C][C]c1[c]c(c(c([c]1)O[C])[O])[O])[c];225.079:c1([c]c(c(c([c]1)O[C])[O])O[C])[C]2[C]([C][O])O2;235.0995:[C]([C])c1[c]c(c(c([c]1)O[C])O[c]c([c])O[C])[O];243.089:[c]1[c][c]c([c]c1[C][C]c2[c]c([c]c([c]2)O[C])[O])[O];251.0936:c1([C])[c]c(c(c([c]1)O[C])Oc([c]O[C])[c]O[C])[O];253.1091:c1([C])[c]c(c(c([c]1)O[C])Oc([c]O[C])[c]O[C])[O];255.0919:[c]1[c][c]c([c]c1[C][C]c2[c][c]c(c([c]2)O[C])[O])O[C];261.0822:c1([c]c(c(c([c]1)O[C])O[c]c([c])O[C])O[C])[C]2[C]O2;262.0854:[c]1[c]c(c(c([c]1)O[C])Oc(c([c])O[C])c([c])O[C])[O];263.0608:c1([c]c(c(c([c]1)O[C])O[c]c([c])[O])[O])[C]2[C]([C][O])O2;263.0852:c1([C])[c]c(c(c([c]1)O[C])Oc(c([c])O[C])[c]O[C])[O];269.1035:[c]1[c][c]c([c]c1[C][C]c2[c][c]c(c([c]2)O[C])O[c])O[C];279.0897:c1([c]c(c(c([c]1)O[C])O[c]c([c])[O])O[C])[C]2[C]([C][O])O2;280.093:c1([c]c(c(c([c]1)O[C])O[c]c([c])[O])O[C])[C]2[C]([C][O])O2;281.0899:c1([c]c(c(c([c]1)O[C])O[c][c]O[C])O[C])[C]2[C]([C][O])O2;297.1002:[c]1[c][c][c][c]c1[C][C]c2[c]c(c(c([c]2)O[C])O[c][c]O[C])[O];299.1022:c1([C])[c]c(c(c([c]1)O[C])Oc2c([c]c([c]c2O[C])[C])O[C])[O];315.1105:[C]([C])c1[c]c(c(c([c]1)O[C])Oc2c([c]c([c]c2O[C])[C])O[C])[O];427.1427:[C]([C][c][c][c][O])c1[c]c(c(c([c]1)O[C])Oc2c([c]c([c]c2O[C])[C]3[C]([C][O])O3)O[C])[O];428.1449:[C]([C][c][c][c][O])c1[c]c(c(c([c]1)O[C])Oc2c([c]c([c]c2O[C])[C]3[C]([C][O])O3)O[C])[O] 482.19406792 CNP0396642 C27H30O8 189.0586:[C11H11O3-2H]+;207.07:[C11H12O4-H]+;217.0533:[C12H11O4-2H]+;217.0894:[C13H13O3]+;225.079:[C11H13O5]+;235.0995:[C13H14O4]+H+;243.089:[C15H14O3]+H+;251.0936:[C13H14O5]+H+;253.1091:[C13H14O5+2H]+H+;255.0919:[C16H16O3-H]+;261.0822:[C14H13O5]+;262.0854:[C14H14O5]+;263.0608:[C13H12O6-H]+;263.0852:[C14H15O5]+;269.1035:[C17H15O3+H]+H+;279.0897:[C14H15O6]+;280.093:[C14H15O6]+H+;281.0899:[C14H16O6]+H+;297.1002:[C18H16O4]+H+;299.1022:[C17H17O5-2H]+;315.1105:[C18H19O5]+;427.1427:[C23H24O8-H]+;428.1449:[C23H24O8]+ UHFFFAOYSA MCSQMYWVZCUOBA 245.69162594224835 189.0586_78.6;207.07_61.6;217.0533_9.8;217.0894_53.1;225.079_46.8;235.0995_23.4;243.089_46.8;251.0936_16.6;253.1091_23.4;255.0919_8.9;261.0822_467.6;262.0854_63.8;263.0608_12.1;263.0852_15.7;269.1035_9.6;279.0897_658.9;280.093_99.9;281.0899_9.8;297.1002_999.0;299.1022_31.9;315.1105_85.0;427.1427_13.4;428.1449_9.4 23 33 678 678_CNP0396642 0.8617143599440216 0.6881544112411433 InChI=1S/C26H30N2O7/c1-15-14-34-21-12-22-20(11-19(15)21)16(2)18(26(33)35-22)7-8-23(29)28-10-4-5-17(13-28)25(32)27-9-3-6-24(30)31/h11-12,14,17H,3-10,13H2,1-2H3,(H,27,32)(H,30,31) 1201.0;1508.0;696.0;1508.0;1013.0;908.0;1365.0;448.0;1420.0;1201.0;1125.0;1430.0;1672.0;1573.0;1473.0;653.0;653.0;753.0;1101.0 2 189.0586:[c]1[c]oc2[c]c(c([c]c12)[c][C])oc=O;199.0436:[c]1[c]oc2[c]c3c([c]c12)c([C])[c]c(=O)o3;217.0894:[C][C][c]c(=O)oc1[c]c2c([c][c]1)c([C])[c]o2;225.079:[C]([C][c]c([C])c1[c]c2c([C])[c]oc2[c][c]1)[C]=O;235.0995:[C]1[C][C]N([C][C]1C(=N[C][C][C][C]=O)[O])C([C])=O;241.0395:[C]([C][c]c(=O)oc1[c]c2c([c][c]1)c([C])[c]o2)[C]=O;243.089:[C][C]c1c([C])c2[c]c3c([C])[c]oc3[c]c2oc1=O;251.0936:[C]1[C][C]N([C][C]1C(=N[C])[O])C([C][C][c]c(=O)o)=O;253.1091:[C]([C])[C]([C][N]C([C][C])=O)C(=N[C][C][C]C(=O)[O])[O];255.0919:[C]([C]c(c([C])c1[c]c2c([C])[c]oc2[c][c]1)c=O)[C]=O;269.1035:[C]([C]c(c([C])c1[c]c2c([C])[c]oc2[c][c]1)c=O)C([N])=O;271.1216:[C]1[C][C]N([C][C]1)C([C][C]c2c([C])c([c])c([c])oc2=O)=O;279.0897:[C]([C]c(c([C])c1[c]c2c([C])[c]oc2[c][c]1)c=O)C([N][C])=O;280.093:[C]([C]c(c([C])c1[c]c2c([C])[c]oc2[c][c]1)c=O)C([N][C])=O;297.1002:[C]([C]c1c([C])c2[c]c3c([C])[c]oc3[c]c2oc1=O)C([N][C])=O;298.1036:[C]([C]c1c([C])c2[c]c3c([C])[c]oc3[c]c2oc1=O)C([N][C])=O;299.1022:[C]([C]c1c([C])c2[c]c3c([C])[c]oc3[c]c2oc1=O)C([N][C])=O;427.1427:[C]([C][C]N=C([C][C][N]C([C][C]c1c([C])c2[c]c3[c][c]oc3[c]c2oc1=O)=O)[O])C(=O)[O];428.1449:[C]([C][C]N=C([C][C][N]C([C][C]c1c([C])c2[c]c3[c][c]oc3[c]c2oc1=O)=O)[O])C(=O)[O] 482.2053012999999 CNP0160869 C26H30N2O7 189.0586:[C11H6O3+2H]+H+;199.0436:[C12H6O3]+H+;217.0894:[C13H10O3+2H]+H+;225.079:[C15H13O2]+;235.0995:[C12H17N2O3-2H]+;241.0395:[C14H10O4-H]+;243.089:[C15H13O3+H]+H+;251.0936:[C12H16N2O4-H]+;253.1091:[C12H19N2O4-2H]+;255.0919:[C16H13O3+H]+H+;269.1035:[C16H13NO3+H]+H+;271.1216:[C16H18NO3-H]+;279.0897:[C17H15NO3-2H]+;280.093:[C17H15NO3-H]+;297.1002:[C17H15NO4]+;298.1036:[C17H15NO4]+H+;299.1022:[C17H15NO4+H]+H+;427.1427:[C22H21N2O7+H]+H+;428.1449:[C22H21N2O7+2H]+H+ UHFFFAOYSA RYUTYCMQUHUTCU 243.92288878474292 189.0586_78.6;199.0436_25.5;217.0894_53.1;225.079_46.8;235.0995_23.4;241.0395_9.6;243.089_46.8;251.0936_16.6;253.1091_23.4;255.0919_8.9;269.1035_9.6;271.1216_48.9;279.0897_658.9;280.093_99.9;297.1002_999.0;298.1036_167.9;299.1022_31.9;427.1427_13.4;428.1449_9.4 19 33 678 678_CNP0160869 0.8311777382950718 0.6871567150988797 InChI=1S/C26H30N2O7/c1-17(29)28-10-8-26(9-11-28)14-21(30)20-6-5-19(13-23(20)35-26)34-16-25(31)27-15-18-4-7-22(32-2)24(12-18)33-3/h4-7,12-13H,8-11,14-16H2,1-3H3,(H,27,31) 1877.0;1013.0;1509.0;1409.0;970.0;1466.0;708.0;1784.0;1168.0;1168.0;1268.0;1168.0;1068.0;808.0;708.0;708.0;653.0;1977.0 2 189.0586:[c]1[c]c([c]c2c1C([C][C]([C][C])O2)=O)[O];207.07:[c]1[c]c([c]c2c1C([C][C]O2)=O)O[C][C][O];217.0533:[c]1[c]c([c]c2c1C([C][C]([C])O2)=O)O[C][C][O];217.0894:[c]1[c]c([c]c2c1C([C]C([C][C])([C][C])O2)=O)[O];235.0995:[c]1[c]c([c]c2c1C([C][C]([C][C])O2)=O)O[C][C][O];243.089:[c]1[c][c][c]c2c1C([C]C3([C][C]N([C][C]3)[C]=O)O2)=O;255.0919:[c][c]c([c])O[C][C]=N[C]c1[c][c]c(c([c]1)O[C])O[C];269.1035:[c]1[c]c([c][c][c]1)O[C]C(=N[C]c2[c][c][c]c([c]2)O[C])[O];271.1216:[c]1[c]c([c][c]c1C([C][C]2[C][C]N([C][C]2)C([C])=O)=O)O[C];279.0897:[c]1[c]c([c][c][c]1)O[C][C]=N[C]c2[c][c]c(c([c]2)O[C])O[C];280.093:[c]1[c]c([c][c][c]1)O[C][C]=N[C]c2[c][c]c(c([c]2)O[C])O[C];297.1002:[c]1[c]c([c]c([c]1)[O])O[C][C]=N[C]c2[c][c]c(c([c]2)O[C])O[C];298.1036:[c]1[c]c([c][c][c]1)O[C]C(=N[C]c2[c][c]c(c([c]2)O[C])O[C])[O];299.1022:[c]1[c]c([c][c][c]1)O[C]C(=N[C]c2[c][c]c(c([c]2)O[C])O[C])[O];315.1105:[c]1[c]c([c]c([c]1)[O])O[C]C(=N[C]c2[c][c]c(c([c]2)O[C])O[C])[O];316.1119:[c]1[c]c([c]c2c1C([C]C3([C][C]N([C][C]3)[C]=O)O2)=O)O[C]C(=[N])[O];427.1427:[c]1[c]c([c]c2c1C([C][C]([C][C][N]C([C])=O)O2)=O)O[C]C(=N[C][c][c]c([c]O[C])O[C])[O];428.1449:[c]1[c]c([c]c2c1C([C][C]([C][C][N]C([C])=O)O2)=O)O[C]C(=N[C][c][c]c([c]O[C])O[C])[O] 482.2053012999999 CNP0359945 C26H30N2O7 189.0586:[C11H9O3]+;207.07:[C11H8O4+2H]+H+;217.0533:[C12H10O4-H]+;217.0894:[C13H13O3]+;235.0995:[C13H12O4+2H]+H+;243.089:[C14H13NO3]+;255.0919:[C15H15NO3-2H]+;269.1035:[C16H13NO3+H]+H+;271.1216:[C16H18NO3-H]+;279.0897:[C17H15NO3-2H]+;280.093:[C17H15NO3-H]+;297.1002:[C17H15NO4]+;298.1036:[C17H17NO4-H]+;299.1022:[C17H17NO4]+;315.1105:[C17H17NO5]+;316.1119:[C16H16N2O5]+;427.1427:[C22H24N2O7-H]+;428.1449:[C22H24N2O7]+ UHFFFAOYSA CGMVPLCJDMNZGK 243.56924587964056 189.0586_78.6;207.07_61.6;217.0533_9.8;217.0894_53.1;235.0995_23.4;243.089_46.8;255.0919_8.9;269.1035_9.6;271.1216_48.9;279.0897_658.9;280.093_99.9;297.1002_999.0;298.1036_167.9;299.1022_31.9;315.1105_85.0;316.1119_27.6;427.1427_13.4;428.1449_9.4 18 33 678 678_CNP0359945 0.8548989957779491 0.6866531579923507 InChI=1S/C28H26N4O4/c33-27(23-11-17-5-1-2-6-18(17)14-30-23)32-24(12-19-15-29-22-8-4-3-7-21(19)22)28(34)31-20-9-10-25-26(13-20)36-16-35-25/h1-10,13,15,23-24,29-30H,11-12,14,16H2,(H,31,34)(H,32,33) 1834.0;1061.0;1837.0;961.0;1837.0;1729.0;853.0;1201.0;1937.0;1058.0;1001.0;1001.0;1001.0;1158.0;958.0;1530.0;1530.0;1529.0;1937.0;1572.0;1572.0;1466.0;1877.0 2 207.07:[c]1[c]c([c]c2c1O[C]O2)N=C([C]([C])[N])[O];217.0533:[c]1[c]c([c]c2c1O[C]O2)N=C([C]([C][c])[N])[O];217.0894:[c]1[c][c]c2[C][C](C(=N[C][C][O])[O])[N][C]c2[c]1;225.079:[c]1[c][c]c2c([C][C](C(=N[c][c])[O])[N])[c]nc2[c]1;235.0995:[c]1[c][c]c2c([C][C]C(=Nc([c][c])[c])[O])[c]nc2[c]1;243.089:[c]1[c][c]c2[C][C](C(=N[C]([C])C(=[N])[O])[O])[N][C]c2[c]1;251.0936:[c]1[c]c([c]c2c1O[C]O2)N=C([C]N=C([C][N])[O])[O];253.1091:[c]1[c][c]c2c([C][C](C(=Nc([c][c])[c])[O])[N])[c]nc2[c]1;255.0919:[c]1[c][c]c2c([C][C](C(=[N])[O])N=C([C][C])[O])[c]nc2[c]1;261.0822:[c]1[c]c([c]c2c1O[C]O2)N=C([C]([C])N=C([C][C])[O])[O];262.0854:[c]1[c]c([c]c2c1O[C]O2)N=C([C]([C])N=C([C][N])[O])[O];263.0852:[c]1[c]c([c]c2c1O[C]O2)N=C([C]([C])N=C([C][N])[O])[O];269.1035:[c]1[c][c]c2c([C][C](C(=[N])[O])N=C([C]([C])[N])[O])[c]nc2[c]1;271.1216:[c]1[c][c]c2c([C][C](C(=[N])[O])N=C([C]([C])[N])[O])[c]nc2[c]1;279.0897:[c]1[c][c]c([c][C][C]C(=Nc2[c][c]c3c([c]2)O[C]O3)[O])[c][c]1;280.093:[c]1[c][c]c([c][C][C]C(=Nc2[c][c]c3c([c]2)O[C]O3)[O])[c][c]1;281.0899:[c]([c])c1[c]c([C][C]C(=Nc2[c][c]c3c([c]2)O[C]O3)[O])[c]n1;297.1002:[c]([c])c1[c]c([C][C](C(=Nc2[c][c]c3c([c]2)O[C]O3)[O])[N])[c]n1;299.1022:[c]1[c]c([c]c2c1O[C]O2)N=C([C]([C]c3[c]n[c][c]3)N=[C][O])[O];315.1105:[c]1[c]c([c]c2c1O[C]O2)N=C([C]([C])N=C([C]3[C][c][c][C][N]3)[O])[O];316.1119:[c]1[c][c]c([C][C]C(=N[C]([C]c2[c]nc3[c][c][c][c]c23)[C][O])[O])[c][c]1;427.1427:[c]1[c][c]c2c([C][C](C(=Nc3[c][c]c4c([c]3)O[C]O4)[O])N=C([C][C][c][c][c][c])[O])[c]nc2[c]1;428.1449:[c]1[c][c]c2c([C][C](C(=Nc3[c][c]c4c([c]3)O[C]O4)[O])N=C([C][C]c([c])[c][C])[O])[c]nc2[c]1 482.1954053120001 CNP0376657 C28H26N4O4 207.07:[C10H9N2O3+H]+H+;217.0533:[C11H9N2O3]+;217.0894:[C12H13N2O2]+;225.079:[C13H11N3O]+;235.0995:[C15H13N2O-2H]+;243.089:[C13H15N3O2-2H]+;251.0936:[C11H10N3O4+2H]+H+;253.1091:[C15H13N3O+H]+H+;255.0919:[C14H14N3O2-H]+;261.0822:[C13H13N2O4]+;262.0854:[C12H12N3O4]+;263.0852:[C12H12N3O4]+H+;269.1035:[C14H15N4O2-2H]+;271.1216:[C14H15N4O2]+;279.0897:[C17H13NO3]+;280.093:[C17H13NO3]+H+;281.0899:[C16H13N2O3]+;297.1002:[C16H13N3O3+H]+H+;299.1022:[C15H12N3O4]+H+;315.1105:[C16H16N3O4]+H+;316.1119:[C20H18N2O2-2H]+;427.1427:[C25H21N3O4]+;428.1449:[C25H22N3O4]+ UHFFFAOYSA QSZPQBZNMUEBQE 243.39075526461843 207.07_61.6;217.0533_9.8;217.0894_53.1;225.079_46.8;235.0995_23.4;243.089_46.8;251.0936_16.6;253.1091_23.4;255.0919_8.9;261.0822_467.6;262.0854_63.8;263.0852_15.7;269.1035_9.6;271.1216_48.9;279.0897_658.9;280.093_99.9;281.0899_9.8;297.1002_999.0;299.1022_31.9;315.1105_85.0;316.1119_27.6;427.1427_13.4;428.1449_9.4 23 33 678 678_CNP0376657 0.826998338682197 0.6846390146914337 InChI=1S/C27H30O8/c1-7-13(2)27(28)35-22-15(4)14(3)8-16-9-18-23(33-11-31-18)25(29-5)20(16)21-17(22)10-19-24(26(21)30-6)34-12-32-19/h7,9-10,14-15,22H,8,11-12H2,1-6H3 348.0;1256.0;1056.0;1932.0;1256.0;1056.0;1516.0;1616.0;1784.0;796.0;696.0;1932.0;696.0;1684.0;1516.0;2032.0;1416.0;1416.0;1244.0;348.0 2 189.0586:[C]([C])[C]c1[c]c2c(c([c]1)O[C])O[C]O2;207.07:[C]([C])[C](c1[c]c2c(c([c]1)O[C])O[C]O2)[O];217.0533:[c]1[c]c2c(c(c1-[c]c([c])O[C])O[C])O[C]O2;217.0894:[C]([C])[C]([C])[C]c1[c]c2c(c([c]1)O[C])O[C]O2;235.0995:[C]([C])[C]([C])[C](c1[c]c2c(c([c]1)O[C])O[C]O2)[O];243.089:[C]([C])=C([C])C(=O)O[C]([C][C])c1[c][c][c]c([c]1)O[C];251.0936:[C]([C])=C([C])C(=O)O[C]c1[c]c(c(c([c]1)O[C])[O])[O];255.0919:[C]1([C])[C][c][c]-c2c([c]c3c(c2O[C])O[C]O3)[C][C]1[C];261.0822:[C]([C])=C([C])C(=O)O[C]c1[c]c2c(c([c]1)O[C])O[C]O2;262.0854:[C]([C])=C([C])C(=O)O[C]c1[c]c2c(c([c]1)O[C])O[C]O2;263.0608:[c]1[c]c2c(c(c1-[c]c([c]O[C][O])O[C])O[C])O[C]O2;263.0852:[C]([C])=C([C])C(=O)O[C]c1[c]c2c(c([c]1)O[C])O[C]O2;269.1035:[C]1([C])[C]c([c])[c]-c2c([c]c3c(c2O[C])O[C]O3)[C][C]1[C];271.1216:[C]([C])=C([C])C(=O)O[C]([C]([C])[C][C])c1[c][c][c]c([c]1)O[C];279.0897:c1([C])[c]c2c(c(c1-[c]c([c]O[C][O])O[C])O[C])O[C]O2;297.1002:[C]([C])[C]c1[c][c][c]c(c1-c2[c][c]c3c(c2O[C])O[C]O3)O[C];299.1022:c1([C])[c][c]c(c(c1-c2[c][c]c3c(c2O[C])O[C]O3)O[C])O[C];315.1105:C([C])(=[C])C(=O)O[C]([C]([C])[C]([C])[C])c1[c]c2c(c([c]1)O[C])O[C]O2;427.1427:[C]1([C])[C]c2[c]c3c(c(c2-c4c([c]c5c(c4O[C])O[C]O5)[C]([C]1[C])O[C]=O)O[C])O[C]O3;428.1449:[C]1([C])[C]c2[c]c3c(c(c2-c4c([c]c5c(c4O[C])O[C]O5)[C]([C]1[C])O[C]=O)O[C])O[C]O3 482.19406792 CNP0264547 C27H30O8 189.0586:[C11H11O3-2H]+;207.07:[C11H11O4]+;217.0533:[C12H9O4]+;217.0894:[C13H15O3-2H]+;235.0995:[C13H15O4]+;243.089:[C15H16O3-H]+;251.0936:[C13H12O5+2H]+H+;255.0919:[C16H17O3-2H]+;261.0822:[C14H14O5-H]+;262.0854:[C14H14O5]+;263.0608:[C13H11O6]+;263.0852:[C14H14O5]+H+;269.1035:[C17H18O3-H]+;271.1216:[C17H20O3-H]+;279.0897:[C14H13O6+H]+H+;297.1002:[C18H16O4]+H+;299.1022:[C17H14O5]+H+;315.1105:[C18H21O5-2H]+;427.1427:[C23H23O8]+;428.1449:[C23H23O8]+H+ UHFFFAOYSA RKXVNKMVDVIIQH 242.67682297796784 189.0586_78.6;207.07_61.6;217.0533_9.8;217.0894_53.1;235.0995_23.4;243.089_46.8;251.0936_16.6;255.0919_8.9;261.0822_467.6;262.0854_63.8;263.0608_12.1;263.0852_15.7;269.1035_9.6;271.1216_48.9;279.0897_658.9;297.1002_999.0;299.1022_31.9;315.1105_85.0;427.1427_13.4;428.1449_9.4 20 33 678 678_CNP0264547 0.8490066083029428 0.6632349390357088 InChI=1S/C28H26N4O4/c1-13-27(34)19(30-14(2)33)11-21(36-13)32-20-10-6-4-8-16(20)23-24-17(12-29-28(24)35)22-15-7-3-5-9-18(15)31-25(22)26(23)32/h3-10,13,19,21,27,31,34H,11-12H2,1-2H3,(H,29,35)(H,30,33) 1572.0;2551.0;1938.0;2448.0;1101.0;1729.0;1058.0;1572.0;1466.0;1366.0;1266.0;958.0;1058.0;1158.0;1920.0;1920.0;1672.0 2 207.07:[c]1[c][c]c([c][c]1)c2c3c([C]N=C3[O])[c][c][c]2;217.0894:[c]1[c][c][c]c([c]1)n[C]2[C][C]([C]([C]([C])O2)[O])[N];235.0995:[C]1([C])[C]([C]([C][C](n2[c][c][c][c]2)O1)N=C([C])[O])[O];255.0919:[c]1[c][c]c2c([c]1)nc3c2[c][c]c4c5[c][c][c][c]c5nc43;261.0822:[c]1[c][c]c2c([c]1)nc3c2c4c([C]N=C4[O])c5[c][c]nc53;269.1035:[c]1[c][c]c2c([c]1)nc3c2c([C])[c]c4c5[c][c][c][c]c5nc43;271.1216:[c]1[c][c]c2c([c]1)n([C]3[C][C]([C]([C]O3)[O])N=C([C])[O])[c][c]2;279.0897:[c]1[c][c]c2c([c]1)nc3c2c([C][N])[c]c4c5[c][c][c][c]c5nc43;280.093:[c]1[c][c]c2c([c]1)nc3c2c([C][N])[c]c4c5[c][c][c][c]c5nc43;281.0899:[c]1[c][c]c2c([c]1)nc3c2c([C][N])[c]c4c5[c][c][c][c]c5nc43;297.1002:[c]1[c][c]c2c([c]1)nc3c2[c]c(c4c5[c][c][c][c]c5nc43)C(=[N])[O];298.1036:[c]1[c][c]c2c([c]1)nc3c2[c]c(c4c5[c][c][c][c]c5nc43)C(=[N])[O];299.1022:[c]1[c][c]c2c([c]1)nc3c2[c]c(c4c5[c][c][c][c]c5nc43)C(=[N])[O];315.1105:[c]1[c][c]c2c([c]1)n([C]O[C][C])c3c2c4c([C]N=C4[O])c5[c][c]nc53;316.1119:[c]1[c][c]c2c([c]1)n([C]O[C][C])c3c2c4c([C]N=C4[O])c5[c][c]nc53;427.1427:[c]1[c][c]c2c([c]1)n([C]3[C][C]([C]([C]O3)[O])N=C([C])[O])c4c2c5c([C]N=C5[O])c6c([c])[c]nc64;428.1449:[c]1[c][c]c2c([c]1)n([C]3[C][C]([C]([C]O3)[O])N=C([C])[O])c4c2c5c([C]N=C5[O])c6c([c])[c]nc64 482.19540531199993 CNP0433234 C28H26N4O4 207.07:[C14H7NO+H]+H+;217.0894:[C12H14N2O2-H]+;235.0995:[C12H14N2O3]+H+;255.0919:[C18H9N2+H]+H+;261.0822:[C16H8N3O+2H]+H+;269.1035:[C19H11N2+H]+H+;271.1216:[C15H15N2O3]+;279.0897:[C19H11N3-2H]+;280.093:[C19H11N3-H]+;281.0899:[C19H11N3]+;297.1002:[C19H10N3O]+H+;298.1036:[C19H10N3O+H]+H+;299.1022:[C19H10N3O+2H]+H+;315.1105:[C19H13N3O2]+;316.1119:[C19H13N3O2]+H+;427.1427:[C24H20N4O4-H]+;428.1449:[C24H20N4O4]+ UHFFFAOYSA QOGRCYLUNKUCSL 235.08994439312343 207.07_61.6;217.0894_53.1;235.0995_23.4;255.0919_8.9;261.0822_467.6;269.1035_9.6;271.1216_48.9;279.0897_658.9;280.093_99.9;281.0899_9.8;297.1002_999.0;298.1036_167.9;299.1022_31.9;315.1105_85.0;316.1119_27.6;427.1427_13.4;428.1449_9.4 17 33 678 678_CNP0433234 0.8053788098401449 0.6543377104961642 InChI=1S/C27H30O8/c1-23(2)17-13-18(28)26(5)16(24(17,3)10-8-19(29)34-23)7-11-25(4,20(30)15-9-12-33-14-15)27(26)21(35-27)22(31)32-6/h8-10,12-14,16,21H,7,11H2,1-6H3 1256.0;1244.0;1256.0;1156.0;1044.0;1408.0;1244.0;696.0;1144.0;2120.0;1508.0;1408.0;1492.0;1392.0;1656.0;1656.0;1756.0;1504.0;1156.0;1056.0;1156.0 2 189.0586:[C]([C])C([C])(C(c1[c][c]o[c]1)=O)[C]2[C]O2;207.07:[c]1[c]c([c]o1)C(C([C])([C])[C]2[C]([C]=O)O2)=O;217.0533:[C]([C])C([C])(C(c1[c][c]o[c]1)=O)[C]2[C]([C]=O)O2;217.0894:[C]1=[C]C(=O)O[C]([C])C2=[C]C([C]([C])[C]C12[C])=O;235.0995:[C]1[C][C]C([C])(C([C])=O)C2([C](C(=O)O[C])O2)[C]1[C];243.089:[C]1=[C]C(=O)O[C]([C])C2=[C]C([C]([C])[C]([C][C])C12[C])=O;251.0936:[C]([C])C([C])(C(c1[c][c]o[c]1)=O)[C]2[C](C(=O)O[C])O2;253.1091:[C]1[C][C]C([C])([C]=O)C2([C](C(=O)O[C])O2)C1([C])[C]=O;261.0822:[C]1[C][C]C([C])([C]=O)C2([C](C(=O)O[C])O2)C1([C])C([c])=O;262.0854:[C]1[C][C]C([C])(C([C])=O)C2([C](C(=O)O[C])O2)C1([C])[C]=O;263.0852:[C]1[C][C]C([C])(C([C])=O)C2([C](C(=O)O[C])O2)C1([C])[C]=O;269.1035:[C]([C][C]1[C]([C])[C]=[C]C([C]1[C])=O)[C]([C])C(c2[c][c]o[c]2)=O;271.1216:[C]([C][C]1[C]([C])[C]=[C]C([C]1[C])=O)[C]([C])C(c2[c][c]o[c]2)=O;279.0897:[C](=[C]C([C]([C])[C]1[C](C(=O)O[C])O1)=O)C([C])([C])OC([C])=O;280.093:[C](=[C]C([C]([C])[C]1[C](C(=O)O[C])O1)=O)C([C])([C])OC([C])=O;281.0899:[C](=[C]C([C]([C])[C]1[C](C(=O)O[C])O1)=O)C([C])([C])OC([C])=O;297.1002:[C]1[C][C]2[C]([C])[C]=[C]C(C2([C])[C](C1([C])C(c3[c][c]o[c]3)=O)[O])=O;299.1022:[C]1=[C]C(=O)OC([C])([C])C2=[C]C(C([C])([C]C12[C])[C]3[C]([C]=O)O3)=O;315.1105:[C]1=[C]C(=O)OC([C])([C])C2=[C]C(C([C])([C]([C])C12[C])[C]3[C]([C]=O)O3)=O;427.1427:[C](=[C]C(=O)[O])[C]1[C]2[C][C]C([C])(C(c3[c][c]o[c]3)=O)C4([C](C(=O)O[C])O4)C2([C])C([C]=[C]1)=O;428.1449:[C](=[C]C(=O)[O])[C]1[C]2[C][C]C([C])(C(c3[c][c]o[c]3)=O)C4([C](C(=O)O[C])O4)C2([C])C([C]=[C]1)=O 482.19406792 CNP0238341 C27H30O8 189.0586:[C11H11O3-2H]+;207.07:[C11H8O4+2H]+H+;217.0533:[C12H10O4-H]+;217.0894:[C13H13O3]+;235.0995:[C13H16O4-H]+;243.089:[C15H17O3-2H]+;251.0936:[C13H14O5]+H+;253.1091:[C13H15O5+H]+H+;261.0822:[C14H15O5-2H]+;262.0854:[C14H16O5-2H]+;263.0852:[C14H16O5-H]+;269.1035:[C17H18O3-H]+;271.1216:[C17H18O3]+H+;279.0897:[C14H15O6]+;280.093:[C14H15O6]+H+;281.0899:[C14H15O6+H]+H+;297.1002:[C18H18O4-H]+;299.1022:[C17H16O5-H]+;315.1105:[C18H18O5]+H+;427.1427:[C23H21O8+H]+H+;428.1449:[C23H21O8+2H]+H+ UHFFFAOYSA JXXUQWLBAZAWHR 231.936236951752 189.0586_78.6;207.07_61.6;217.0533_9.8;217.0894_53.1;235.0995_23.4;243.089_46.8;251.0936_16.6;253.1091_23.4;261.0822_467.6;262.0854_63.8;263.0852_15.7;269.1035_9.6;271.1216_48.9;279.0897_658.9;280.093_99.9;281.0899_9.8;297.1002_999.0;299.1022_31.9;315.1105_85.0;427.1427_13.4;428.1449_9.4 21 33 678 678_CNP0238341 0.8190178784888135 0.6456348658091025 InChI=1S/C22H33N3O7S/c1-13(2)18(24-33(31,32)17-7-5-14(3)6-8-17)21(28)25-11-9-16(10-12-25)20(27)23-19(15(4)26)22(29)30/h5-8,13,15-16,18-19,24,26H,9-12H2,1-4H3,(H,23,27)(H,29,30)/p-1 1201.0;1025.0;1168.0;1729.0;1158.0;448.0;1068.0;796.0;1232.0;1132.0;305.0;610.0;753.0;1201.0;1101.0;753.0;2037.0;1937.0;1629.0;1629.0;896.0 2 207.07:[C]([C])[N]C([C]([C]([C])[C])[N][S](=O)=O)=O;217.0533:[C]([C])N([C])C([C]([C]([C])[C])[N][S](=O)=O)=O;217.0894:[c]([c])c([c])S([N][C]([C]([C])[C])[C]=O)(=O)=O;223.0259:[c]1[c]c([C])[c][c]c1S([N][C]C([N])=O)(=O)=O;225.079:[c]1[c]c([C])[c][c]c1S([N][C][C]([C])[C])(=O)=O;235.0995:[C]([C])N([C][C])C([C]([C]([C])[C])[N][S](=O)=O)=O;243.089:[C]1[C][C]([C][C]N1[C]=O)C(=N[C]([C][O])C(=O)[O])[O-];251.0936:[c]1[c]c([C])[c][c]c1S([N][C]([C]([C])[C])C([N])=O)=O;253.1091:[c]1[c]c([C])[c][c]c1S([N][C]([C]([C])[C])C([N])=O)=O;255.0919:[c]1[c]c([C])[c][c]c1S([N][C]([C]([C])[C])[C]=O)(=O)=O;269.1035:[c]1[c]c([C])[c][c]c1S([N][C]([C]([C])[C])C([N])=O)(=O)=O;271.1216:[C]1[C][C]([C][C]N1C([C])=O)C(=N[C]([C]([C])[O])C(=O)[O])[O-];279.0897:[c]1[c]c([C])[c][c]c1S([N][C]([C][C])C([N][C][C])=O)(=O)=O;280.093:[c]1[c]c([C])[c][c]c1S([N][C]([C][C])C([N][C][C])=O)(=O)=O;281.0899:[c]1[c]c([C])[c][c]c1S([N][C]([C]([C])[C])C([N][C])=O)(=O)=O;297.1002:[C]1[C][C]([C][C]N1C([C]([C]([C])[C])[N]S([c][c])(=O)=O)=O)[C][O-];298.1036:[C]1[C][C]([C][C]N1C([C]([C]([C])[C])[N]S([c][c])(=O)=O)=O)[C][O-];299.1022:[C]1[C][C]([C][C]N1C([C]([C]([C])[C])[N]S([c])(=O)=O)=O)C(=[N])[O-];315.1105:[C]1[C][C]([C][C]N1C([C]([C]([C])[C])[N]S([c][c])(=O)=O)=O)C(=[N])[O-];427.1427:[c]1[c][c][c][c]c1S([N][C]C(N2[C][C][C]([C][C]2)C(=N[C]([C]([C])[O])C(=O)[O])[O-])=O)(=O)=O;428.1449:[c]1[c]c([C])[c][c]c1S([N][C]C([N][C][C][C]([C])C(=N[C]([C]([C])[O])C(=O)[O])[O-])=O)(=O)=O 482.19664494391 CNP0055560 C22H32N3O7S- 207.07:[C7H13N2O3S+H]+H+;217.0533:[C8H15N2O3S-2H]+;217.0894:[C9H12NO3S+2H]+H+;223.0259:[C9H9N2O3S-2H]+;225.079:[C11H16NO2S-H]+;235.0995:[C9H17N2O3S+H]+H+;243.089:[C10H13N2O5+H]+H+;251.0936:[C12H16N2O2S-H]+;253.1091:[C12H16N2O2S]+H+;255.0919:[C12H16NO3S]+H+;269.1035:[C12H16N2O3S]+H+;271.1216:[C12H17N2O5+H]+H+;279.0897:[C13H17N2O3S-2H]+;280.093:[C13H17N2O3S-H]+;281.0899:[C13H18N2O3S-H]+;297.1002:[C13H19N2O4S-2H]+;298.1036:[C13H19N2O4S-H]+;299.1022:[C12H18N3O4S-H]+;315.1105:[C13H19N3O4S+H]+H+;427.1427:[C18H22N3O7S+2H]+H+;428.1449:[C18H23N3O7S+2H]+H+ UHFFFAOYSA CJGOGSAFZRPKDE 228.85143071926072 207.07_61.6;217.0533_9.8;217.0894_53.1;223.0259_10.0;225.079_46.8;235.0995_23.4;243.089_46.8;251.0936_16.6;253.1091_23.4;255.0919_8.9;269.1035_9.6;271.1216_48.9;279.0897_658.9;280.093_99.9;281.0899_9.8;297.1002_999.0;298.1036_167.9;299.1022_31.9;315.1105_85.0;427.1427_13.4;428.1449_9.4 21 33 678 678_CNP0055560 0.7917041828921113 0.627877332068867 InChI=1S/C30H30N2O2S/c1-30-13-12-22-21-11-9-20(34-2)14-19(21)8-10-23(22)24(30)15-25-27(30)26-28(35-25)31-17-32(29(26)33)16-18-6-4-3-5-7-18/h3-7,9,11,14,17,22-24H,8,10,12-13,15-16H2,1-2H3 1392.0;1349.0;2028.0;1814.0;1001.0;1449.0;1539.0;696.0;1406.0;2077.0;1877.0;1834.0;1881.0;1439.0;1349.0;1306.0;1244.0;1144.0;1213.0;1113.0;1492.0 2 189.0586:[C]([C])C1([C])[C][C]c2c1[c]c(n[c])s2;199.0436:[c]1[c][c][c]c([c]1)[C]n2[c]nc([c][c]2)s;207.07:[C]([C])C1([C])[C][C]c2c1c(c([n])s2)c=O;217.0533:[C]1[C]c2c(c3c(n[c]nc3=O)s2)C1([C])[C];217.0894:[C]1[C][C][C][C]2[C]c3c([c]c(n[c])s3)C12[C];223.0259:[c]1[c][c][c]c([c]1)[C]n2[c]nc3c([c][c]s3)[c]2;241.0395:[c]1[c][c][c]c([c]1)[C]n2[c]nc3c([c][c]s3)c2=O;243.089:[C]([C])[C]1[C][C][C]C2([C])[C]1[C]c3c2c([c]s3)c=O;251.0936:[C]1[C][c]c([c])[C]2[C][C]C3([C])[C]([C]c4c3[c][c]s4)[C]12;253.1091:[C]1[C][c]c([c])[C]2[C][C]C3([C])[C]([C]c4c3[c][c]s4)[C]12;269.1035:[C]1[C][c][c][C]2[C][C]C3([C])[C]([C]c4c3c([c]s4)c=O)[C]12;271.1216:[c]1[c]c([c][c]c1[C]2[C][C]C3([C])[C]([C]c([c]3)s)[C]2)O[C];279.0897:[c]1[c][c][c]c([c]1)[C]n2[c]nc3c(c4c([C][C][C]4[C])s3)[c]2;280.093:[c]1[c][c][c]c([c]1)[C]n[c]nc2[c]c3c([C][C]C3([C])[C])s2;281.0899:[c]1[c][c][c]c([c]1)[C]nc(c2c3c([C][C]C3([C])[C])s[c]2)=O;297.1002:[C]([C])[C]1[C][C][C]C2([C])[C]1[C]c3c2c4c(n[c]n([C])c4=O)s3;298.1036:[C]([C])[C]1[C][C][C]C2([C])[C]1[C]c3c2c4c(n[c]n([C])c4=O)s3;315.1105:[C]1[C]c2[c][c][c][c]c2[C]3[C][C]C4([C])[C]([C]c5c4[c]c(n[c])s5)[C]13;316.1119:[C]1[C]c2[c][c][c][c]c2[C]3[C][C]C4([C])[C]([C]c5c4[c]c(n[c])s5)[C]13;427.1427:[c]1[c][c][c]c([c]1)[C]n2[c]nc3c(c([c]s3)[C]([C])[C][C][C]c4[c][c]c([c]c4[C])O[C])c2=O;428.1449:[c]1[c][c][c]c([c]1)[C]n2[c]nc3c(c([c]s3)[C]([C])[C][C][C]c4[c][c]c([c]c4[C])O[C])c2=O 482.2027992 CNP0175291 C30H30N2O2S 189.0586:[C11H11NS]+;199.0436:[C11H8N2S-H]+;207.07:[C11H10NOS+2H]+H+;217.0533:[C11H9N2OS]+;217.0894:[C13H13NS+H]+H+;223.0259:[C13H8N2S-H]+;241.0395:[C13H8N2OS]+H+;243.089:[C15H16OS-H]+;251.0936:[C17H17S-2H]+;253.1091:[C17H17S]+;269.1035:[C17H16OS]+H+;271.1216:[C17H18OS]+H+;279.0897:[C17H14N2S]+H+;280.093:[C17H16N2S]+;281.0899:[C17H15NOS]+;297.1002:[C17H19N2OS-2H]+;298.1036:[C17H19N2OS-H]+;315.1105:[C21H19NS-2H]+;316.1119:[C21H19NS-H]+;427.1427:[C26H24N2O2S-H]+;428.1449:[C26H24N2O2S]+ UHFFFAOYSA WIFRLFNPVPKUEU 222.55710366583293 189.0586_78.6;199.0436_25.5;207.07_61.6;217.0533_9.8;217.0894_53.1;223.0259_10.0;241.0395_9.6;243.089_46.8;251.0936_16.6;253.1091_23.4;269.1035_9.6;271.1216_48.9;279.0897_658.9;280.093_99.9;281.0899_9.8;297.1002_999.0;298.1036_167.9;315.1105_85.0;316.1119_27.6;427.1427_13.4;428.1449_9.4 21 33 678 678_CNP0175291 0.7922076486439853 0.6256571138396011 InChI=1S/C27H30O8/c1-7-13(2)26(29)35-21-15(4)14(3)8-16-9-18(30-5)23(31-6)25(28)27(16)11-32-24-20(27)17(21)10-19-22(24)34-12-33-19/h7,9-10,14-15,21H,8,11-12H2,1-6H3 348.0;1920.0;1932.0;1920.0;1856.0;2020.0;1420.0;1392.0;1392.0;1920.0;1492.0;1056.0;1156.0;2020.0;1056.0;1408.0;1144.0;348.0 2 207.07:C1([C])=[C]C(=C(C([C]1[C]O[c])=O)O[C])O[C];217.0533:[C]1=[C]C(=C(C(C21[C]Oc([c]2)[c])=O)O[C])O[C];235.0995:[C]([C])=C([C])C(=O)O[C]([C][C])[c][c]c1[c]O[C]O1;241.0395:C([C])(=[C][C]O[C])[C]1[C]Oc2c1[c][c]c3c2O[C]O3;251.0936:[C]([C])=C([C])C(=O)O[C][c][c]c1c([c]O[C])O[C]O1;255.0919:[C]1([C])[C][C][C]2[C]Oc3c2c([c]c4c3O[C]O4)[C][C]1[C];261.0822:[C]([C])=C([C])C(=O)O[C]c1[c]c2c(c([c]1)O[C])O[C]O2;262.0854:[C]([C])=C([C])C(=O)O[C]c1[c]c2c(c([c]1)O[C])O[C]O2;263.0608:[C]1=[C]C(=C(C([C]1[C]O[c]c2[c]O[C]O2)=O)O[C])O[C];263.0852:[C]([C])=C([C])C(=O)O[C]c1[c]c2c(c([c]1)O[C])O[C]O2;269.1035:[C]1([C])[C]C(=[C])[C]2[C]Oc3c2c([c]c4c3O[C]O4)[C][C]1[C];271.1216:[C]1([C])[C]C(=[C])[C]2[C]Oc3c2c([c]c4c3O[C]O4)[C][C]1[C];279.0897:C1([C])=[C]C(=C(C([C]1[C]O[c]c2[c]O[C]O2)=O)O[C])O[C];297.1002:[C]1([C])[C]C(=[C])C2([C]Oc3c2c([c]c4c3O[C]O4)[C][C]1[C])[C]=O;299.1022:[C]1([C])[C][C][C]2[C]Oc3c2c([c]c4c3O[C]O4)[C]([C]1[C])O[C]=O;315.1105:[C]1([C])[C]C(=[C])[C]2[C]Oc3c2c([c]c4c3O[C]O4)[C]([C]1[C])O[C]=O;427.1427:[C]1([C])[C]C2=[C]C(=C(C(C32[C]Oc4c3c([c]c5c4O[C]O5)[C]([C]1[C])O[C]=O)=O)O[C])O[C];428.1449:[C]1([C])[C]C2=[C]C(=C(C(C32[C]Oc4c3c([c]c5c4O[C]O5)[C]([C]1[C])O[C]=O)=O)O[C])O[C] 482.19406792 CNP0182532 C27H30O8 207.07:[C11H11O4]+;217.0533:[C12H9O4]+;235.0995:[C13H15O4]+;241.0395:[C14H11O4-2H]+;251.0936:[C13H13O5+H]+H+;255.0919:[C16H16O3-H]+;261.0822:[C14H13O5]+;262.0854:[C14H13O5]+H+;263.0608:[C13H11O6]+;263.0852:[C14H13O5+H]+H+;269.1035:[C17H17O3]+;271.1216:[C17H17O3+H]+H+;279.0897:[C14H13O6+H]+H+;297.1002:[C18H17O4]+;299.1022:[C17H16O5-H]+;315.1105:[C18H17O5+H]+H+;427.1427:[C23H23O8]+;428.1449:[C23H23O8]+H+ UHFFFAOYSA CGWKMZYZZCWGCK 221.77012615705212 207.07_61.6;217.0533_9.8;235.0995_23.4;241.0395_9.6;251.0936_16.6;255.0919_8.9;261.0822_467.6;262.0854_63.8;263.0608_12.1;263.0852_15.7;269.1035_9.6;271.1216_48.9;279.0897_658.9;297.1002_999.0;299.1022_31.9;315.1105_85.0;427.1427_13.4;428.1449_9.4 18 33 678 678_CNP0182532 0.8257638901402069 0.6229599169910487 InChI=1S/C27H30O8/c1-12-17-18(33-21(12)29)16-19-24(4,22(30)25(16,5)31)8-9-26-10-13-11-32-23(2,3)14(13)6-7-15(26)20(28)27(19,34-17)35-26/h6-7,11-12,16-19,31H,8-10H2,1-5H3 1256.0;1404.0;1404.0;1404.0;1404.0;1404.0;1504.0;1868.0;1768.0;1668.0;1504.0;1404.0;1404.0;1404.0;1404.0;1504.0;1504.0;1404.0;1156.0 2 217.0894:C1([C]C([C])(C(=[C])[C]=O)[O])=[C]OC([C])([C])C1=[C];225.079:[C]1([C])[C]2[C]([C]([C][C]([C]=O)O2)[C]([C])[O])OC1=O;243.089:[C]([C])C1([C]C2=[C]OC([C])([C])C2=[C])C(=[C])C([C]O1)=O;251.0936:[C]1([C])[C]2[C]([C]3[C]([C]([C])C(C3([C])[O])=O)[C]O2)OC1=O;253.1091:[C]1([C])[C]([C]([C]2[C]C([C])([C])C(C2([C])[O])=O)OC1=O)[O];255.0919:[C]=1[C]=C2C([C]C3([C][C])C1C([C]([C])O3)=O)=[C]OC2([C])[C];261.0822:[C]1[C]C2([C])[C]([C]C([C])(C2=O)[O])C3(C([C]C1([C])O3)=O)[O];262.0854:[C]1[C]C2([C])[C]([C]C([C])(C2=O)[O])C3(C([C]C1([C])O3)=O)[O];263.0852:[C]1[C]C2([C])[C]([C]C([C])(C2=O)[O])C3(C([C]C1([C])O3)=O)[O];269.1035:[C]1([C])[C]2[C]([C]3[C]([C]([C])C(C3([C])[O])=O)[C](O2)[O])OC1=O;271.1216:[C]=1[C]=C2C([C]C3([C][C][C][C])C1C([C]O3)=O)=[C]OC2([C])[C];279.0897:[C]1([C])[C]2[C]([C]3[C]([C]([C])C(C3([C])[O])=O)[C]([C]=O)O2)OC1=O;280.093:[C]1([C])[C]2[C]([C]3[C]([C]([C])C(C3([C])[O])=O)[C]([C]=O)O2)OC1=O;281.0899:[C]1([C])[C]2[C]([C]3[C](C([C])([C])C(C3([C])[O])=O)[C](O2)[O])OC1=O;297.1002:[C]1([C])[C]2[C]([C]3[C]([C]([C])C(C3([C])[O])=O)C([C]=O)(O2)[O])OC1=O;299.1022:[C]=1[C]=C2C([C][C]3C1C([C](O[C][C]([C])[C]=O)O3)=O)=[C]OC2([C])[C];315.1105:[C]=1[C]=C2C([C]C3([C])C1C([C](O[C][C]([C])[C]=O)O3)=O)=[C]OC2([C])[C];427.1427:[C]=1[C]=[C]C([C]C23[C][C]C4([C])[C]5[C]([C]6[C]([C]C(=O)O6)OC5(C(C12)=O)O3)C([C])(C4=O)[O])=[C][O];428.1449:[C]=1[C]=[C]C([C]C23[C][C]C4([C])[C]5[C]([C]6[C]([C]C(=O)O6)OC5(C(C12)=O)O3)C([C])(C4=O)[O])=[C][O] 482.19406792 CNP0213009 C27H30O8 217.0894:[C13H13O3]+;225.079:[C11H12O5]+H+;243.089:[C15H15O3]+;251.0936:[C13H15O5]+;253.1091:[C13H17O5]+;255.0919:[C16H16O3-H]+;261.0822:[C14H15O5-2H]+;262.0854:[C14H15O5-H]+;263.0852:[C14H15O5]+;269.1035:[C13H15O6+H]+H+;271.1216:[C17H18O3]+H+;279.0897:[C14H15O6]+;280.093:[C14H15O6]+H+;281.0899:[C14H17O6]+;297.1002:[C14H15O7+H]+H+;299.1022:[C17H16O5-H]+;315.1105:[C18H18O5]+H+;427.1427:[C23H21O8+H]+H+;428.1449:[C23H21O8+2H]+H+ UHFFFAOYSA NTTNNBFBFNBAKE 220.81407903133007 217.0894_53.1;225.079_46.8;243.089_46.8;251.0936_16.6;253.1091_23.4;255.0919_8.9;261.0822_467.6;262.0854_63.8;263.0852_15.7;269.1035_9.6;271.1216_48.9;279.0897_658.9;280.093_99.9;281.0899_9.8;297.1002_999.0;299.1022_31.9;315.1105_85.0;427.1427_13.4;428.1449_9.4 19 33 678 678_CNP0213009 0.8129905394133731 0.620321567384874 InChI=1S/C27H30O8/c1-7-13(2)26(29)35-21-15(4)14(3)8-16-9-18(28)22(30-5)25(31-6)27(16)11-32-24-20(27)17(21)10-19-23(24)34-12-33-19/h7,9-10,14-15,21H,8,11-12H2,1-6H3 348.0;1856.0;1592.0;1920.0;2020.0;1420.0;1392.0;1392.0;1920.0;1492.0;1056.0;1156.0;2020.0;1056.0;1408.0;1144.0;348.0 2 207.07:[c]1[c]c2c(c3c1[C]([C]O3)[C]O[C])O[C]O2;217.0533:[C](=[C][C]=O)[C]1[C]Oc2c1[c][c]c3c2O[C]O3;235.0995:[C]([C])=C([C])C(=O)O[C]([C][C])[c][c]c1[c]O[C]O1;251.0936:[C]([C])=C([C])C(=O)O[C][c][c]c1c([c]O[C])O[C]O1;255.0919:[C]1([C])[C][C][C]2[C]Oc3c2c([c]c4c3O[C]O4)[C][C]1[C];261.0822:[C]([C])=C([C])C(=O)O[C]c1[c]c2c(c([c]1)O[C])O[C]O2;262.0854:[C]([C])=C([C])C(=O)O[C]c1[c]c2c(c([c]1)O[C])O[C]O2;263.0608:[C]1=[C]C(C(=C([C]1[C]O[c]c2[c]O[C]O2)O[C])O[C])=O;263.0852:[C]([C])=C([C])C(=O)O[C]c1[c]c2c(c([c]1)O[C])O[C]O2;269.1035:[C]1([C])[C]C(=[C])[C]2[C]Oc3c2c([c]c4c3O[C]O4)[C][C]1[C];271.1216:[C]1([C])[C]C(=[C])[C]2[C]Oc3c2c([c]c4c3O[C]O4)[C][C]1[C];279.0897:C1([C])=[C]C(C(=C([C]1[C]O[c]c2[c]O[C]O2)O[C])O[C])=O;297.1002:[C]1([C])[C]C(=[C][C]=O)[C]2[C]Oc3c2c([c]c4c3O[C]O4)[C][C]1[C];299.1022:[C]1([C])[C][C][C]2[C]Oc3c2c([c]c4c3O[C]O4)[C]([C]1[C])O[C]=O;315.1105:[C]1([C])[C]C(=[C])[C]2[C]Oc3c2c([c]c4c3O[C]O4)[C]([C]1[C])O[C]=O;427.1427:[C]1([C])[C]C2=[C]C(C(=C(C32[C]Oc4c3c([c]c5c4O[C]O5)[C]([C]1[C])O[C]=O)O[C])O[C])=O;428.1449:[C]1([C])[C]C2=[C]C(C(=C(C32[C]Oc4c3c([c]c5c4O[C]O5)[C]([C]1[C])O[C]=O)O[C])O[C])=O 482.19406792 CNP0296093 C27H30O8 207.07:[C11H8O4+2H]+H+;217.0533:[C12H6O4+2H]+H+;235.0995:[C13H15O4]+;251.0936:[C13H13O5+H]+H+;255.0919:[C16H16O3-H]+;261.0822:[C14H13O5]+;262.0854:[C14H13O5]+H+;263.0608:[C13H11O6]+;263.0852:[C14H13O5+H]+H+;269.1035:[C17H17O3]+;271.1216:[C17H17O3+H]+H+;279.0897:[C14H13O6+H]+H+;297.1002:[C18H17O4]+;299.1022:[C17H16O5-H]+;315.1105:[C18H17O5+H]+H+;427.1427:[C23H23O8]+;428.1449:[C23H23O8]+H+ UHFFFAOYSA NACPYYYBTUKNNL 219.87889087144967 207.07_61.6;217.0533_9.8;235.0995_23.4;251.0936_16.6;255.0919_8.9;261.0822_467.6;262.0854_63.8;263.0608_12.1;263.0852_15.7;269.1035_9.6;271.1216_48.9;279.0897_658.9;297.1002_999.0;299.1022_31.9;315.1105_85.0;427.1427_13.4;428.1449_9.4 17 33 678 678_CNP0296093 0.8313096386865401 0.6159779203183545 InChI=1S/C27H30O8/c1-6-8-10-12-15(28)17-19-22(30)18(16(29)13-11-9-7-2)20(26(4,34)24(19)32)21(17)27(5)23(31)14(3)25(33)35-27/h6-13,17,19-21,29,31,34H,1-5H3 612.0;1492.0;1044.0;1244.0;1056.0;1044.0;696.0;1044.0;1144.0;1492.0;1392.0;1044.0;1044.0;1144.0;1492.0;1160.0;696.0;696.0 2 189.0586:[C]([C])=[C][C]=[C]C(=C([C])C([C][C]=O)=O)[O];207.07:[C](=[C])C([C][C]C1([C])C(=C([C])C(=O)O1)[O])=O;217.0533:[C](=[C])[C]=[C]C(=C1[C]C([C])(C([C]C1=O)=O)[O])[O];217.0894:[C]([C])=[C][C]=[C][C]=C1[C]C([C])(C([C]C1=O)=O)[O];225.079:C1([C])=C(C([C])([C][C]C([C])([C]=O)[O])OC1=O)[O];235.0995:[C]([C])=[C][C]=[C]C(=C1[C]C([C])(C([C]C1=O)=O)[O])[O];251.0936:C1([C])=C(C([C])([C]2[C][C]C(C([C])([C]2)[O])=O)OC1=O)[O];253.1091:C1([C])=C(C([C])([C]2[C][C]C(C([C])([C]2)[O])=O)OC1=O)[O];269.1035:[C]([C])=[C][C]=[C]C([C][C]C(C(=C([C]=[C][C]=[C][C])[O])[C])=O)=O;271.1216:[C]([C])=[C][C]=[C]C([C][C]C(C(=C([C]=[C][C]=[C][C])[O])[C])=O)=O;279.0897:C1([C])=C(C([C])([C]2[C]([C]=O)[C]C(C([C])([C]2)[O])=O)OC1=O)[O];280.093:C1([C])=C(C([C])([C]2[C]([C]=O)[C]C(C([C])([C]2)[O])=O)OC1=O)[O];281.0899:C1([C])=C(C([C])([C]2[C]([C]=O)[C]C(C([C])([C]2)[O])=O)OC1=O)[O];297.1002:[C]([C])=[C][C]=[C]C([C][C](C(C(=C([C]=[C][C]=[C][C])[O])[C])=O)[C]=O)=O;299.1022:[C]([C])=[C][C]=[C]C(=C1[C]2[C][C](C([C])=O)[C](C1=O)C(C2([C])[O])=O)[O];315.1105:[C]([C])=[C][C]=[C]C(=C1[C]2[C][C](C([C]=[C])=O)[C](C1=O)C(C2([C])[O])=O)[O];427.1427:[C](=[C])[C]=[C]C([C]1[C]2C(C(=C([C]=[C])[O])[C]([C]1C3([C])C(=C([C])C(=O)O3)[O])C([C])(C2=O)[O])=O)=O;428.1449:[C]([C])=[C][C]=[C]C(=C1[C]2[C]([C](C([C])=O)[C](C1=O)C(C2([C])[O])=O)C3([C])C(=C([C])C(=O)O3)[O])[O] 482.1940679199999 CNP0321240 C27H30O8 189.0586:[C11H10O3-H]+;207.07:[C11H11O4]+;217.0533:[C12H11O4-2H]+;217.0894:[C13H12O3]+H+;225.079:[C11H13O5]+;235.0995:[C13H14O4]+H+;251.0936:[C13H15O5]+;253.1091:[C13H15O5+H]+H+;269.1035:[C17H18O3-H]+;271.1216:[C17H18O3]+H+;279.0897:[C14H15O6]+;280.093:[C14H15O6]+H+;281.0899:[C14H15O6+H]+H+;297.1002:[C18H18O4-H]+;299.1022:[C17H17O5-2H]+;315.1105:[C18H18O5]+H+;427.1427:[C23H22O8]+H+;428.1449:[C23H24O8]+ UHFFFAOYSA DHTXVJWDGPADRT 218.3392437762347 189.0586_78.6;207.07_61.6;217.0533_9.8;217.0894_53.1;225.079_46.8;235.0995_23.4;251.0936_16.6;253.1091_23.4;269.1035_9.6;271.1216_48.9;279.0897_658.9;280.093_99.9;281.0899_9.8;297.1002_999.0;299.1022_31.9;315.1105_85.0;427.1427_13.4;428.1449_9.4 18 33 678 678_CNP0321240 0.7982285989995452 0.6120655860832901 InChI=1S/C27H30O8/c1-6-8-10-12-14(28)16-18-19-20(30)17(15(29)13-11-9-7-2)21-23(3,22(16)31)27(33)24(18,4)34-26(19,32)25(21,5)35-27/h6-13,18-19,21,28-29,32-33H,1-5H3 612.0;1492.0;1504.0;1516.0;1392.0;1308.0;1508.0;1492.0;1392.0;1392.0;1492.0;1392.0;1044.0;1044.0;1144.0;1492.0;696.0 2 189.0586:[C]([C])=[C][C]=[C]C(=C([C][C][C]=O)[C]=O)[O];207.07:[C]([C])=[C][C]=[C]C(=[C]C([C]([C])[C]([O])[O])=O)[O];217.0894:[C]([C])=[C][C]=[C]C(=C1C([C][C]([C]([C])[C]1)[O])=O)[O];235.0995:[C]([C])=[C][C]=[C]C(=[C]C([C]1[C][C]([C])O[C]1[O])=O)[O];251.0936:[C]12[C]C(C3([C])[C]C4([C])C([C]1)([O])OC2([C])C3([O])O4)=O;253.1091:[C]12[C]C(C3([C])[C]C4([C])C([C]1)([O])OC2([C])C3([O])O4)=O;261.0822:[C]([C])=[C][C]=[C]C(=C([C]1[C]([C]=O)[C]([O])O[C]1[C])[C]=O)[O];262.0854:[C]([C])=[C][C]=[C]C(=C([C]1[C]([C]=O)[C]([O])O[C]1[C])[C]=O)[O];263.0852:[C]([C])=[C][C]=[C]C(=C([C]1[C]([C]=O)[C]([O])O[C]1[C])[C]=O)[O];269.1035:[C]([C])=[C][C]=[C]C(=[C][C][C]C([C]=C([C]=[C][C]=[C][C])[O])=O)[O];271.1216:[C]([C])=[C][C]=[C]C(=[C][C][C]C([C]=C([C]=[C][C]=[C][C])[O])=O)[O];279.0897:C1(=[C][O])[C]2[C]C3(C4([C])[C]C([C])(C1=O)C(C2([C])O3)([O])O4)[O];280.093:C1(=[C][O])[C]2[C]C3(C4([C])[C]C([C])(C1=O)C(C2([C])O3)([O])O4)[O];281.0899:C1(=[C][O])[C]2[C]C3(C4([C])[C]C([C])(C1=O)C(C2([C])O3)([O])O4)[O];297.1002:[C]([C])=[C][C]=[C]C(=C([C][C]C([C]=C([C]=[C][C]=[C][C])[O])=O)[C]=O)[O];427.1427:[C](=[C])[C]=[C]C(=C1[C]2[C]3C(C(=C([C]=[C])[O])[C]4C([C])(C1=O)C5(C2([C])OC3(C4([C])O5)[O])[O])=O)[O];428.1449:[C]([C])=[C][C]=[C]C(=C1C([C]2[C]3C(=C([C])[O])C(C4([C])[C]1C5([C])C2([O])OC3([C])C4([O])O5)=O)=O)[O] 482.19406792 CNP0340348 C27H30O8 189.0586:[C11H10O3-H]+;207.07:[C11H12O4-H]+;217.0894:[C13H14O3-H]+;235.0995:[C13H14O4]+H+;251.0936:[C13H14O5]+H+;253.1091:[C13H14O5+2H]+H+;261.0822:[C14H14O5-H]+;262.0854:[C14H14O5]+;263.0852:[C14H14O5]+H+;269.1035:[C17H18O3-H]+;271.1216:[C17H18O3]+H+;279.0897:[C14H15O6]+;280.093:[C14H15O6]+H+;281.0899:[C14H15O6+H]+H+;297.1002:[C18H18O4-H]+;427.1427:[C23H22O8]+H+;428.1449:[C23H24O8]+ UHFFFAOYSA ULPDBVGKXVRYQX 216.95247962429505 189.0586_78.6;207.07_61.6;217.0894_53.1;235.0995_23.4;251.0936_16.6;253.1091_23.4;261.0822_467.6;262.0854_63.8;263.0852_15.7;269.1035_9.6;271.1216_48.9;279.0897_658.9;280.093_99.9;281.0899_9.8;297.1002_999.0;427.1427_13.4;428.1449_9.4 17 33 678 678_CNP0340348 0.7963049808585444 0.573085826569486 InChI=1S/C26H30N2O7/c1-27-21-12-17(33-2)8-7-16(21)11-20(26(27)32)19(14-23(30)34-3)25-24(31)22(29)13-18(35-25)15-28-9-5-4-6-10-28/h7-8,11-13,19,31H,4-6,9-10,14-15H2,1-3H3 753.0;1001.0;1465.0;708.0;1156.0;958.0;1756.0;1815.0;1715.0;1101.0;1201.0;1068.0;1068.0;1168.0;708.0;708.0;653.0 2 217.0894:[c]1[c]c([c][c][C][C]C(=O)O[C])[c][c]c1O[C];225.079:c1([c]c(c(c([C]([C]C(=O)O[C])[c])o1)[O])=O)[C];243.089:[c]1[c]c2[c]c([C][C]C(=O)O[C])c(n([C])c2[c][c]1)=O;255.0919:[c]1[c]c2[c]c([C]([C])[c][c][O])c(n([C])c2[c]c1O[C])=O;263.0608:c1([c]c(c(c([C]([C]C(=O)O[C])c([c])c=O)o1)[O])=O)[C];263.0852:c1([c]c(c(c([C]([C]C(=O)O[C])[c])o1)[O])=O)[C]N([C])[C];269.1035:[c]1[c]c2[c]c([C]([C][C]O[C])[c])c(n([C])c2[c]c1O[C])=O;271.1216:[c]1[c]c2[c]c([C]([C][C]O[C])[c])c(n([C])c2[c]c1O[C])=O;280.093:[c]1[c]c(c(c([C]([C]C(=O)O[C])c([c])c(n[C])=O)o1)[O])=O;281.0899:[c]1[c]c(c(c([C]([C]C(=O)O[C])c([c])c(n[C])=O)o1)[O])=O;297.1002:[c]1[c]c2[c]c([C]([C]C(=O)O[C])[c][c])c(n([C])c2[c]c1O[C])=O;298.1036:[c]1[c]c2[c]c([C]([C]C(=O)O[C])[c][c])c(n([C])c2[c]c1O[C])=O;299.1022:[c]1[c]c2[c]c([C]([C]C(=O)O[C])[c][c])c(n([C])c2[c]c1O[C])=O;315.1105:[c]1[c]c2[c]c([C]([C]C(=O)O[C])[c][c][O])c(n([C])c2[c]c1O[C])=O;316.1119:[c]1[c]c2[c]c([C]([C]C(=O)O[C])[c][c][O])c(n([C])c2[c]c1O[C])=O;427.1427:[c]1[c]c2[c]c([C]([C]C(=O)O[C])c3c(c([c]c([C][N][C])o3)=O)[O])c(n([C])c2[c]c1O[C])=O;428.1449:[c]1[c]c2[c]c([C]([C]C(=O)O[C])c3c(c([c]c([C][N][C])o3)=O)[O])c(n([C])c2[c]c1O[C])=O 482.2053013 CNP0405783 C26H30N2O7 217.0894:[C13H13O3]+;225.079:[C11H10O5+2H]+H+;243.089:[C14H12NO3]+H+;255.0919:[C15H14NO3-H]+;263.0608:[C13H11O6]+;263.0852:[C13H14NO5-H]+;269.1035:[C16H16NO3-H]+;271.1216:[C16H16NO3]+H+;280.093:[C13H12NO6+H]+H+;281.0899:[C13H12NO6+2H]+H+;297.1002:[C17H15NO4]+;298.1036:[C17H15NO4]+H+;299.1022:[C17H15NO4+H]+H+;315.1105:[C17H17NO5]+;316.1119:[C17H17NO5]+H+;427.1427:[C22H22N2O7]+H+;428.1449:[C22H22N2O7+H]+H+ UHFFFAOYSA VCHKFWBLAUOPFE 203.13573240967924 217.0894_53.1;225.079_46.8;243.089_46.8;255.0919_8.9;263.0608_12.1;263.0852_15.7;269.1035_9.6;271.1216_48.9;280.093_99.9;281.0899_9.8;297.1002_999.0;298.1036_167.9;299.1022_31.9;315.1105_85.0;316.1119_27.6;427.1427_13.4;428.1449_9.4 17 33 678 678_CNP0405783 0.7694222536080813 0.5634206342838374 InChI=1S/C28H26N4O4/c1-28-25(35-3)21(29-2)24(33)27(36-28)31-16-10-6-4-8-13(16)19-20-15(12-30-26(20)34)18-14-9-5-7-11-17(14)32(28)23(18)22(19)31/h4-11,21,24-25,27,29,33H,12H2,1-3H3,(H,30,34) 1529.0;2551.0;1932.0;1932.0;2033.0;1506.0;1933.0;1933.0;1463.0;1671.0;1571.0;1571.0;1363.0;1463.0;2034.0;1920.0;2020.0;1244.0 2 207.07:[c]1[c][c]c([c][c]1)c2c3c([C]N=C3[O])[c][c][c]2;217.0894:[c]1[c][c]c2c([c]1)n([c][c]2)[C]([C]([C][N][C])[O])[O];225.079:[c]1[c][c]c2c([c]1)n([c]c2c3[c][C]N=C3[O])[C][O];235.0995:[c]1[c][c][c]c([c]1)n[C]([C]([C]([C]O[C])[N][C])[O])[O];255.0919:[c]1[c][c]c2c([c]1)nc3c2[c][c]c4c5[c][c][c][c]c5nc43;262.0854:[c]1[c][c]c2c([c]1)n(c3c2c4c([C]N=C4[O])[c][c]3)[C][C][O];263.0852:[c]1[c][c]c2c([c]1)n(c3c2c4c([C]N=C4[O])[c][c]3)[C][C][O];269.1035:[c]1[c][c]c2c([c]1)nc3c2[c]c([C])c4c5[c][c][c][c]c5nc43;279.0897:[c]1[c][c]c2c([c]1)nc3c2[c]c([C][N])c4c5[c][c][c][c]c5nc43;280.093:[c]1[c][c]c2c([c]1)nc3c2[c]c([C][N])c4c5[c][c][c][c]c5nc43;281.0899:[c]1[c][c]c2c([c]1)nc3c2[c]c([C][N])c4c5[c][c][c][c]c5nc43;297.1002:[c]1[c][c]c2c([c]1)nc3c2c([c]c4c5[c][c][c][c]c5nc43)C(=[N])[O];298.1036:[c]1[c][c]c2c([c]1)nc3c2c([c]c4c5[c][c][c][c]c5nc43)C(=[N])[O];299.1022:[c]1[c][c]c2c([c]1)nc3c2c4[C]N=C(c4c5c([c])c([c][c])nc53)[O];315.1105:[c]1[c][c]c2c([c]1)n3c([c]2)c4[c]c5[c][c][c][c]c5n4[C]([C])O[C]3[C][O];316.1119:[c]1[c][c]c2c([c]1)n3c([c]2)c4[c]c5[c][c][c][c]c5n4[C]([C])O[C]3[C][O];427.1427:[c]1[c][c]c2c([c]1)n3c4c2c5c([C]N=C5[O])c6c7[c][c][c][c]c7n(c64)[C]([C]O[C])O[C]3[C][O];428.1449:[c]1[c][c]c2c([c]1)n3c4c2c5[C]N=C(c5c6c([c])[c]n(c64)[C]7[C]([C]([C](C3([C])O7)O[C])[N])[O])[O] 482.19540531199993 CNP0322653 C28H26N4O4 207.07:[C14H7NO+H]+H+;217.0894:[C12H12N2O2]+H+;225.079:[C13H8N2O2]+H+;235.0995:[C12H16N2O3-H]+;255.0919:[C18H8N2+2H]+H+;262.0854:[C16H10N2O2]+;263.0852:[C16H10N2O2]+H+;269.1035:[C19H10N2+2H]+H+;279.0897:[C19H10N3-H]+;280.093:[C19H10N3]+;281.0899:[C19H10N3]+H+;297.1002:[C19H9N3O+H]+H+;298.1036:[C19H9N3O+2H]+H+;299.1022:[C19H10N3O+2H]+H+;315.1105:[C20H14N2O2]+H+;316.1119:[C20H14N2O2+H]+H+;427.1427:[C25H18N3O4+2H]+H+;428.1449:[C24H20N4O4]+ UHFFFAOYSA QKBKQHZMMIJMJW 199.7098129002433 207.07_61.6;217.0894_53.1;225.079_46.8;235.0995_23.4;255.0919_8.9;262.0854_63.8;263.0852_15.7;269.1035_9.6;279.0897_658.9;280.093_99.9;281.0899_9.8;297.1002_999.0;298.1036_167.9;299.1022_31.9;315.1105_85.0;316.1119_27.6;427.1427_13.4;428.1449_9.4 18 33 678 678_CNP0322653 0.75223758011552 0.5591759692038547 InChI=1S/C28H26N4O4/c1-28-26(35-3)19(30(2)34)12-20(36-28)31-17-10-6-4-8-14(17)22-23-16(13-29-27(23)33)21-15-9-5-7-11-18(15)32(28)25(21)24(22)31/h4-11,19-20,26,34H,12-13H2,1-3H3,(H,29,33) 1529.0;2551.0;1932.0;1932.0;2033.0;1506.0;1933.0;1933.0;1463.0;1671.0;1571.0;1571.0;1363.0;1463.0;2034.0;2020.0;2120.0;1629.0 2 207.07:[c]1[c][c]c([c][c]1)c2c3c([C]N=C3[O])[c][c][c]2;217.0894:[c]1[c][c]c2c([c]1)n([C]([C][C]N([C])[O])[O])[c][c]2;225.079:[c]1[c][c]c2c([c]1)n([C][O])[c]c2c3[c][C]N=C3[O];235.0995:[c]1[c][c][c]c([c]1)nC([C])([C]([C]N([C])[O])O[C])[O];255.0919:[c]1[c][c]c2c([c]1)nc3c2[c][c]c4c5[c][c][c][c]c5nc43;262.0854:[c]1[c][c]c2c([c]1)n([C]([C])[O])c3c2c4c([C]N=C4[O])[c][c]3;263.0852:[c]1[c][c]c2c([c]1)n([C]([C])[O])c3c2c4c([C]N=C4[O])[c][c]3;269.1035:[c]1[c][c]c2c([c]1)nc3c2[c]c([C])c4c5[c][c][c][c]c5nc43;279.0897:[c]1[c][c]c2c([c]1)nc3c2[c]c([C][N])c4c5[c][c][c][c]c5nc43;280.093:[c]1[c][c]c2c([c]1)nc3c2[c]c([C][N])c4c5[c][c][c][c]c5nc43;281.0899:[c]1[c][c]c2c([c]1)nc3c2[c]c([C][N])c4c5[c][c][c][c]c5nc43;297.1002:[c]1[c][c]c2c([c]1)nc3c2c([c]c4c5[c][c][c][c]c5nc43)C(=[N])[O];298.1036:[c]1[c][c]c2c([c]1)nc3c2c([c]c4c5[c][c][c][c]c5nc43)C(=[N])[O];299.1022:[c]1[c][c]c2c([c]1)nc3c2c4[C]N=C(c4c5c([c])c([c][c])nc53)[O];315.1105:[c]1[c][c]c2c([c]1)n3c4c2c5[C]N=C(c5c6[c][c]n([C]O[C]3[C])c64)[O];316.1119:[c]1[c][c]c2c([c]1)n3c4c2c5[C]N=C(c5c6[c][c]n([C]O[C]3[C])c64)[O];427.1427:[c]1[c][c]c2c([c]1)n3c4c2c5[C]N=C(c5c6c([c])[c]n([C]7[C][C]([C](C3([C])O7)O[C])[N][O])c64)[O];428.1449:[c]1[c][c]c2c([c]1)n3c4c2c5[C]N=C(c5c6c([c])[c]n([C]7[C][C]([C](C3([C])O7)O[C])[N][O])c64)[O] 482.19540531199993 CNP0429188 C28H26N4O4 207.07:[C14H7NO+H]+H+;217.0894:[C12H12N2O2]+H+;225.079:[C13H8N2O2]+H+;235.0995:[C12H16N2O3-H]+;255.0919:[C18H8N2+2H]+H+;262.0854:[C16H10N2O2]+;263.0852:[C16H10N2O2]+H+;269.1035:[C19H10N2+2H]+H+;279.0897:[C19H10N3-H]+;280.093:[C19H10N3]+;281.0899:[C19H10N3]+H+;297.1002:[C19H9N3O+H]+H+;298.1036:[C19H9N3O+2H]+H+;299.1022:[C19H10N3O+2H]+H+;315.1105:[C19H11N3O2+H]+H+;316.1119:[C19H11N3O2+2H]+H+;427.1427:[C24H20N4O4-H]+;428.1449:[C24H20N4O4]+ UHFFFAOYSA GNPBRYWPIIHXSV 198.20525091339832 207.07_61.6;217.0894_53.1;225.079_46.8;235.0995_23.4;255.0919_8.9;262.0854_63.8;263.0852_15.7;269.1035_9.6;279.0897_658.9;280.093_99.9;281.0899_9.8;297.1002_999.0;298.1036_167.9;299.1022_31.9;315.1105_85.0;316.1119_27.6;427.1427_13.4;428.1449_9.4 18 33 678 678_CNP0429188 0.7496648259873917 0.5367508916403817 InChI=1S/C27H30O8/c1-14(2)6-8-16-10-18(11-17(22(16)30)9-7-15(3)13-28)25-27(34-5)24(32)21-20(35-25)12-19(29)26(33-4)23(21)31/h6-7,10-12,28-31H,8-9,13H2,1-5H3 348.0;2384.0;1420.0;808.0;708.0;1932.0;1056.0;1932.0;1532.0;1256.0;2044.0;2032.0;1224.0;1932.0;1420.0;1320.0;1772.0;1572.0;1572.0;1672.0;348.0 2 207.07:c([c])([c])-[c]oc1[c]c(c(c([c]1)[O])O[C])[O];217.0894:[C]([C]=C([C])[C][O])c1[c]c([c]c([C])c1[O])-[c]o;218.0106:[c]1[c]c2c(c(c1O[C])[O])c(c([c]o2)O[C])=O;223.0259:c1([c]c2c(c(c1[O])[O])c(c([c]o2)O[C])=O)[O];235.0995:[C]([C]=C([C])[C][O])c([c]c([c])-c([c]O[C])o)[c][O];243.089:[C]([C]=C([C])[C])c1[c]c([c][c]c1[O])-[c]c(c=O)O[C];251.0936:[C]([C]=C([C])[C][O])c([c][c]-c(c(c=O)O[C])o)[c][O];253.1091:[C]([C]=C([C])[C])c1[c]c([c]c([C][C]=C([C])[C])c1[O])-[c]o;255.0919:[C]([C]=C([C])[C])c1[c]c([c]c([C])c1[O])-[c]c(c=O)O[C];261.0822:c([c])([c])-[c]c(c(c1[c][c]c(c(c1[O])O[C])[O])=O)O[C];262.0854:[C]([C]=C([C])[C][O])c([c]c([c])-c(c(c=O)O[C])o)[c][O];263.0608:[c]([c])-c1c(c(c2c([c]c(c(c2[O])O[C])[O])o1)=O)O[C];263.0852:[C]([C]=C([C])[C][O])c([c]c([c])-c(c(c=O)O[C])o)[c][O];269.1035:[C]([C]=C([C])[C])c1[c]c([c]c([C][C])c1[O])-[c]c(c=O)O[C];271.1216:[C]([C]=C([C])[C])c1[c]c([c]c([C][C])c1[O])-[c]c(c=O)O[C];281.0899:[C]([C]=C([C])[C])c1[c]c([c][c]c1[O])-c2c(c([c][c]o2)=O)O[C];297.1002:[C]([C]=C([C])[C])c1[c]c([c]c([C])c1[O])-c2c(c([c][c]o2)=O)O[C];299.1022:[C]([C]=C([C])[C][O])c1[c]c([c][c]c1[O])-c2c(c([c][c]o2)=O)O[C];315.1105:[C]([C]=C([C])[C][O])c1[c]c([c]c([C])c1[O])-c2c(c([c][c]o2)=O)O[C];427.1427:[C]([C]=C([C])[C][O])c1[c]c([c]c([C])c1[O])-c2c(c(c3c([c]c(c(c3[O])O[C])[O])o2)=O)O[C];428.1449:[C]([C]=C([C])[C][O])c1[c]c([c]c([C])c1[O])-c2c(c(c3c([c]c(c(c3[O])O[C])[O])o2)=O)O[C] 482.19406792 CNP0272677 C27H30O8 207.07:[C11H8O4+2H]+H+;217.0894:[C13H14O3-H]+;218.0106:[C11H7O5-H]+;223.0259:[C10H6O6]+H+;235.0995:[C13H15O4]+;243.089:[C15H15O3]+;251.0936:[C13H14O5]+H+;253.1091:[C17H19O2-2H]+;255.0919:[C16H17O3-2H]+;261.0822:[C14H11O5+H]+H+;262.0854:[C14H15O5-H]+;263.0608:[C13H10O6]+H+;263.0852:[C14H15O5]+;269.1035:[C17H18O3-H]+;271.1216:[C17H18O3]+H+;281.0899:[C17H15O4-2H]+;297.1002:[C18H17O4]+;299.1022:[C17H15O5]+;315.1105:[C18H17O5+H]+H+;427.1427:[C23H23O8]+;428.1449:[C23H23O8]+H+ UHFFFAOYSA NLZAMLFTBXZTJZ 190.2564684727849 207.07_61.6;217.0894_53.1;218.0106_10.8;223.0259_10.0;235.0995_23.4;243.089_46.8;251.0936_16.6;253.1091_23.4;255.0919_8.9;261.0822_467.6;262.0854_63.8;263.0608_12.1;263.0852_15.7;269.1035_9.6;271.1216_48.9;281.0899_9.8;297.1002_999.0;299.1022_31.9;315.1105_85.0;427.1427_13.4;428.1449_9.4 21 33 678 678_CNP0272677 0.7561907591143248 0.536445543739837 InChI=1S/C28H26N4O4/c1-28-26(35-3)17(29-2)11-20(36-28)31-18-9-8-13(33)10-15(18)22-23-16(12-30-27(23)34)21-14-6-4-5-7-19(14)32(28)25(21)24(22)31/h4-10,17,20,26,29,33H,11-12H2,1-3H3,(H,30,34) 1529.0;1877.0;2551.0;1932.0;1932.0;2033.0;1933.0;1933.0;1933.0;2033.0;2032.0;1571.0;1671.0;1771.0;2020.0;2120.0;796.0 2 199.0436:[c]1[c]c([c]c2c1n[c]c2[c]C(=N[C])[O])[O];207.07:[c]1[c][c]c([c][c]1)c2c3[C]N=C(c3[c][c][c]2)[O];217.0894:[c]1[c]c([c]c2c1n([C]([C][C][N][C])[O])[c][c]2)[O];225.079:[c]1[c]c([c]c2c1n([C])[c]c2c3[c][C]N=C3[O])[O];235.0995:[c]1[c]c([c][c]c1n[C]([C][C]([C]O[C])[N][C])[O])[O];262.0854:[c]1[c]c([c]c2c1n([C][C])c3c2c4c([C]N=C4[O])[c][c]3)[O];263.0852:[c]1[c]c([c]c2c1n([C][C])c3c2c4c([C]N=C4[O])[c][c]3)[O];279.0897:[c]1[c]c([c]c2c1n([C]([C])[O])c3c2c4c([C]N=C4[O])[c][c]3)[O];280.093:[c]1[c]c([c]c2c1n([C]([C])[O])c3c2c4c([C]N=C4[O])[c][c]3)[O];281.0899:[c]1[c][c]c2c([c]1)n([c]c2c3[C]N=C([c]3)[O])C([C])([C]O[C])[O];297.1002:[c]1[c][c]c2c([c]1)nc3c2c([C][N])[c]c4c5[c]c([c][c]c5nc43)[O];298.1036:[c]1[c][c]c2c([c]1)nc3c2c([C][N])[c]c4c5[c]c([c][c]c5nc43)[O];299.1022:[c]1[c][c]c2c([c]1)nc3c2c([C][N])[c]c4c5[c]c([c][c]c5nc43)[O];315.1105:[c]1[c][c]c2c([c]1)n3c4c2c5[C]N=C(c5c6[c][c]n([C]O[C]3[C])c64)[O];316.1119:[c]1[c][c]c2c([c]1)n3c4c2c5[C]N=C(c5c6[c][c]n([C]O[C]3[C])c64)[O];427.1427:[c]1[c][c]c2c([c]1)n3c4c2c5[C]N=C(c5c6c7[c]c([c][c]c7n([C]OC3([C])[C]O[C])c64)[O])[O];428.1449:[c]1[c]c([c]c2c1n3[C]4[C][C]([C](C([C])(n5[c]c([c])c6c7[C]N=C(c7c2c3c65)[O])O4)O[C])[N])[O] 482.195405312 CNP0109266 C28H26N4O4 199.0436:[C11H7N2O2]+;207.07:[C14H7NO+H]+H+;217.0894:[C12H12N2O2]+H+;225.079:[C13H8N2O2]+H+;235.0995:[C12H16N2O3-H]+;262.0854:[C16H10N2O2]+;263.0852:[C16H10N2O2]+H+;279.0897:[C16H10N2O3]+H+;280.093:[C16H10N2O3+H]+H+;281.0899:[C16H14N2O3-H]+;297.1002:[C19H10N3O]+H+;298.1036:[C19H10N3O+H]+H+;299.1022:[C19H10N3O+2H]+H+;315.1105:[C19H11N3O2+H]+H+;316.1119:[C19H11N3O2+2H]+H+;427.1427:[C25H19N3O4+H]+H+;428.1449:[C24H20N4O4]+ UHFFFAOYSA JZLFYMHIISZQCZ 190.14823499964496 199.0436_25.5;207.07_61.6;217.0894_53.1;225.079_46.8;235.0995_23.4;262.0854_63.8;263.0852_15.7;279.0897_658.9;280.093_99.9;281.0899_9.8;297.1002_999.0;298.1036_167.9;299.1022_31.9;315.1105_85.0;316.1119_27.6;427.1427_13.4;428.1449_9.4 17 33 678 678_CNP0109266 0.7400703436991627 0.5352681300871339 InChI=1S/C27H30O8/c1-13-17(8-19(28)33-5)25(2,3)21-15(22(13)30)11-27(32)18-9-20(29)35-24(14-6-7-34-12-14)26(18,4)10-16(21)23(27)31/h6-7,9,11-13,16-17,21,24,32H,8,10H2,1-5H3 1244.0;796.0;1308.0;1504.0;1244.0;1756.0;1392.0;1156.0;1504.0;696.0;796.0;1492.0;1408.0;1056.0;2020.0;696.0;1504.0;1144.0 2 189.0586:[c]1[c]c([c]o1)[C]2C([C])([C])[C]=[C]C(=O)O2;207.07:[C]1[C]C2([C])C(=[C]C(=O)O[C]2)C([C])(C1=O)[O];217.0533:[C]1=[C]C2(C(=[C]C(=O)[O])[C]([C])[C][C]([C]1)C2=O)[O];217.0894:[C]1([C])[C]C([C])([C])[C]2C(=[C][C](C([C]2)=O)[O])C1=O;218.0106:[c]1[c]c([c]o1)[C]OC([C]=[C]C([C])([C]=O)[O])=O;225.079:[C]([C])([C][C]C(=O)O[C])C([C]=[C][C]([C]=O)[O])=O;241.0395:[c]1[c]c([c]o1)[C]2C3([C])[C][C]C([C]C3=[C]C(=O)O2)=O;243.089:[C]1=[C]C2(C(=[C][C]=O)[C]([C])[C][C]([C]1[C]([C])[C])C2=O)[O];261.0822:[c]1[c]c([c]o1)[C]2C3([C])[C][C]C([C](C3=[C]C(=O)O2)[O])=O;262.0854:[c]1[c]c([c]o1)[C]2C3([C])[C][C]C([C](C3=[C]C(=O)O2)[O])=O;263.0852:[C]([C])([C][C]C(=O)O[C])C(C1=[C][C](C([C]([C])[C]1)=O)[O])=O;271.1216:[C]1([C])[C]C([C])([C])[C]2C(=[C]C3([C][C]([C])[C][C]2C3=O)[O])C1=O;281.0899:[c]1[c]c([c]o1)[C]2C3([C])[C][C]4[C][C]=[C][C](C3=[C]C(=O)O2)C4=O;297.1002:[c]([c])[C]1C2([C])[C][C]3[C]([C]=[C]C(C2=[C]C(=O)O1)(C3=O)[O])[C]([C])[C];299.1022:[c]1[c]c([c]o1)[C]2C3([C])[C][C]4[C][C]=[C]C(C3=[C]C(=O)O2)(C4=O)[O];315.1105:[C]([C])C(C1=[C]C2(C(=[C]C(=O)[O])[C]([C])[C][C]([C]1[C]([C])[C])C2=O)[O])=O;427.1427:[c]1[c]c([c]o1)[C]2C3([C])[C][C]4[C]C(=[C]C(C3=[C]C(=O)O2)(C4=O)[O])C([C][C][C]C(=O)O[C])=O;428.1449:[c]1[c]c([c]o1)[C]2C3([C])[C][C]4[C]C(=[C]C(C3=[C]C(=O)O2)(C4=O)[O])C([C][C][C]C(=O)O[C])=O 482.19406792 CNP0433824 C27H30O8 189.0586:[C11H10O3-H]+;207.07:[C11H10O4]+H+;217.0533:[C12H10O4-H]+;217.0894:[C13H15O3-2H]+;218.0106:[C11H7O5-H]+;225.079:[C11H12O5]+H+;241.0395:[C14H10O4-H]+;243.089:[C15H16O3-H]+;261.0822:[C14H12O5]+H+;262.0854:[C14H12O5+H]+H+;263.0852:[C14H16O5-H]+;271.1216:[C17H20O3-H]+;281.0899:[C17H12O4]+H+;297.1002:[C18H18O4-H]+;299.1022:[C17H14O5]+H+;315.1105:[C18H20O5-H]+;427.1427:[C23H21O8+H]+H+;428.1449:[C23H21O8+2H]+H+ UHFFFAOYSA RWDBUPDEMDPZMV 189.7308895103616 189.0586_78.6;207.07_61.6;217.0533_9.8;217.0894_53.1;218.0106_10.8;225.079_46.8;241.0395_9.6;243.089_46.8;261.0822_467.6;262.0854_63.8;263.0852_15.7;271.1216_48.9;281.0899_9.8;297.1002_999.0;299.1022_31.9;315.1105_85.0;427.1427_13.4;428.1449_9.4 18 33 678 678_CNP0433824 0.7515877429400747 0.5280527670425048 InChI=1S/C27H30O8/c1-24(2)15(10-21(30)32-6)25(3)16-9-19(29)26(4)17(27(16,5)35-20(25)12-18(24)28)11-22(31)34-23(26)14-7-8-33-13-14/h7-9,11-13,15,19,23,29H,10H2,1-6H3 1244.0;1056.0;1520.0;696.0;2132.0;1668.0;1492.0;1256.0;1156.0;1768.0;1156.0;1256.0;1492.0;1408.0;1420.0;1308.0;1060.0;1144.0 2 189.0586:[c]1[c]c([c]o1)[C]2C([C])([C]=[C]C(=O)O2)[C];199.0436:[c]1[c]c([c]o1)[C]2C([C])([C]=[C]C(=O)O2)[C][C];207.07:[c]1[c]c([c]o1)[C]2C([C])([C]=[C]C(=O)O2)[C][O];217.0533:[C]1=[C][C](C2([C])C(=[C]C(=O)O[C]2[c])C1([C])[O])[O];217.0894:C12=[C][C]([C]([C])C(=[C][C]=O)C1([C])O[C][C]2[C])[O];235.0995:[C]([C]C(=O)O[C])C1([C])C(=[C][C][O])[C]([C])OC1=[C];241.0395:[c]1[c]c([c]o1)[C]2[C]3C(=[C]C(=O)O2)[C]([C])[C]=[C][C]3[O];243.089:[C]1([C][C]=O)C([C])([C])C([C]=C2C1([C])C(=[C])[C]([C])O2)=O;251.0936:c([c])([c]o[c])[C]1C([C])(C(=[C]C(=O)O1)[C]([C])[O])[C][O];261.0822:[c]1[c]c([c]o1)[C]2[C]3C(=[C]C(=O)O2)C([C])([C]=[C][C]3[O])[O];262.0854:[c]1[c]c([c]o1)[C]2[C]3C(=[C]C(=O)O2)C([C])([C]=[C][C]3[O])[O];263.0852:[C]([C]C(=O)O[C])C1([C])C(=[C][C][O])[C]([C])OC1=[C][C]=O;271.1216:C12=[C][C]([C]([C])[C]C1([C])OC3=[C]C(C([C])([C])[C]C23[C])=O)[O];297.1002:[c]1[c]c([c]o1)[C]2C3([C])C(=[C]C(=O)O2)C4([C])C(=[C][C]3)[C]([C])[C]O4;299.1022:[c]1[c]c([c]o1)[C]2C3([C])C(=[C]C(=O)O2)C4([C])C(=[C][C]3[O])[C][C]O4;315.1105:[c]1[c]c([c]o1)[C]2C3([C])C(=[C]C(=O)O2)C4([C])C(=[C][C]3[O])[C]([C])[C]O4;427.1427:[c]1[c]c([c]o1)[C]2C3([C])C(=[C]C(=O)O2)C4([C])C(=[C][C]3[O])[C]([C][C]C(=O)O[C])C(=[C][C]=O)O4;428.1449:[c]1[c]c([c]o1)[C]2C3([C])C(=[C]C(=O)O2)C4([C])C(=[C][C]3[O])[C]([C][C]C(=O)O[C])C(=[C][C]=O)O4 482.19406792 CNP0176202 C27H30O8 189.0586:[C11H8O3]+H+;199.0436:[C12H9O3-2H]+;207.07:[C11H10O4]+H+;217.0533:[C12H11O4-2H]+;217.0894:[C13H13O3]+;235.0995:[C13H16O4-H]+;241.0395:[C14H11O4-2H]+;243.089:[C15H16O3-H]+;251.0936:[C13H13O5+H]+H+;261.0822:[C14H11O5+H]+H+;262.0854:[C14H11O5+2H]+H+;263.0852:[C14H16O5-H]+;271.1216:[C17H20O3-H]+;297.1002:[C18H15O4+H]+H+;299.1022:[C17H14O5]+H+;315.1105:[C18H17O5+H]+H+;427.1427:[C23H21O8+H]+H+;428.1449:[C23H21O8+2H]+H+ UHFFFAOYSA SUYVEZSYECIOFJ 187.17333532088497 189.0586_78.6;199.0436_25.5;207.07_61.6;217.0533_9.8;217.0894_53.1;235.0995_23.4;241.0395_9.6;243.089_46.8;251.0936_16.6;261.0822_467.6;262.0854_63.8;263.0852_15.7;271.1216_48.9;297.1002_999.0;299.1022_31.9;315.1105_85.0;427.1427_13.4;428.1449_9.4 18 33 678 678_CNP0176202 0.7518606679373883 0.5171453734613992 InChI=1S/C27H30O8/c1-14-27(26(5)16(9-21(30)32-6)24(2,3)18(28)11-20(26)34-14)12-19(29)25(4)17(27)10-22(31)35-23(25)15-7-8-33-13-15/h7-8,10-11,13,16,19,23,29H,1,9,12H2,2-6H3 1244.0;1056.0;696.0;1044.0;1156.0;1044.0;1256.0;1156.0;1156.0;1256.0;1492.0;1408.0;1420.0;1308.0;1060.0;1144.0 2 189.0586:[c]1[c]c([c]o1)[C]2C([C])([C]=[C]C(=O)O2)[C];207.07:[c]1[c]c([c]o1)[C]2C([C])([C]=[C]C(=O)O2)[C][O];217.0533:[c]1[c]c([c]o1)[C]2[C]3C(=[C]C(=O)O2)[C][C][C]3[O];217.0894:[C](=[C])OC1=[C]C(C([C])([C])[C]([C][C]=O)[C]1[C])=O;235.0995:[C](=[C])OC1=[C]C([C]([C])[C]([C]C(=O)O[C])[C]1[C])=O;241.0395:[c]1[c]c([c]o1)[C]2[C]3C(=[C]C(=O)O2)[C]([C][C]3[O])[C]=[C];243.089:C1(=[C])[C]([C])C2([C])[C]([C][C]=O)C([C])([C])C([C]=C2O1)=O;261.0822:[c]1[c]c([c]o1)[C]2[C]3C(=[C]C(=O)O2)[C]([C][C]3[O])C(=[C])[O];262.0854:[c]1[c]c([c]o1)[C]2[C]3C(=[C]C(=O)O2)[C]([C][C]3[O])C(=[C])[O];263.0852:C1(=[C])[C]([C][C][O])C([C])([C][C]C(=O)O[C])C(=[C][C]=O)O1;271.1216:C1(=[C])C2([C][C]([C]([C])[C]2)[O])C3([C])[C]C([C])([C])C([C]=C3O1)=O;297.1002:[c]1[c]c([c]o1)[C]2C3([C])C(=[C]C(=O)O2)C4([C][C]3)C(=[C])O[C][C]4[C];299.1022:[c]1[c]c([c]o1)[C]2[C]3C(=[C]C(=O)O2)C4([C][C]3[O])C(=[C])O[C][C]4[C];315.1105:[c]1[c]c([c]o1)[C]2C3([C])C(=[C]C(=O)O2)C4([C][C]3[O])C(=[C])O[C][C]4[C];427.1427:[c]1[c]c([c]o1)[C]2[C]3C(=[C]C(=O)O2)C4([C][C]3[O])C(=[C])OC(=[C][C]=O)C4([C])[C][C]C(=O)O[C];428.1449:[c]1[c]c([c]o1)[C]2[C]3C(=[C]C(=O)O2)C4([C][C]3[O])C(=[C])OC(=[C][C]=O)C4([C])[C][C]C(=O)O[C] 482.19406792 CNP0406105 C27H30O8 189.0586:[C11H8O3]+H+;207.07:[C11H10O4]+H+;217.0533:[C12H9O4]+;217.0894:[C13H14O3-H]+;235.0995:[C13H15O4]+;241.0395:[C14H11O4-2H]+;243.089:[C15H16O3-H]+;261.0822:[C14H11O5+H]+H+;262.0854:[C14H11O5+2H]+H+;263.0852:[C14H16O5-H]+;271.1216:[C17H20O3-H]+;297.1002:[C18H15O4+H]+H+;299.1022:[C17H14O5]+H+;315.1105:[C18H17O5+H]+H+;427.1427:[C23H21O8+H]+H+;428.1449:[C23H21O8+2H]+H+ UHFFFAOYSA AODYSYKOHYKFBI 183.30710572480217 189.0586_78.6;207.07_61.6;217.0533_9.8;217.0894_53.1;235.0995_23.4;241.0395_9.6;243.089_46.8;261.0822_467.6;262.0854_63.8;263.0852_15.7;271.1216_48.9;297.1002_999.0;299.1022_31.9;315.1105_85.0;427.1427_13.4;428.1449_9.4 16 33 678 678_CNP0406105 0.7453360090812426 0.5055968997743833 InChI=1S/C28H26N4O4/c1-28-26(35-3)16(29-2)11-19(36-28)31-17-9-5-4-7-13(17)21-22-15(12-30-27(22)34)20-14-8-6-10-18(33)23(14)32(28)25(20)24(21)31/h4-10,16,19,26,29,33H,11-12H2,1-3H3,(H,30,34) 1529.0;1877.0;2551.0;1932.0;2033.0;1933.0;1933.0;1933.0;2033.0;2032.0;1571.0;1671.0;1771.0;2034.0;796.0 2 199.0436:[c]1[c][c]c(c2c1c([c][C]N=[C][O])[c]n2)[O];207.07:[c]1[c][c]c([c][c]1)c2c3c([C]N=C3[O])[c][c][c]2;225.079:[c]1[c][c]c2c([c]1)n([C][O])[c]c2c3[c][C]N=C3[O];235.0995:[c]1[c][c]c(c([c]1)nC([C])([C]([C][N][C])O[C])[O])[O];262.0854:[c]1[c][c]c2c([c]1)n([C]([C])[O])c3c2c4c([C]N=C4[O])[c][c]3;263.0852:[c]1[c][c]c2c([c]1)n([C]([C])[O])c3c2c4c([C]N=C4[O])[c][c]3;279.0897:[c]1[c][c]c(c2c1c3c4[C]N=C(c4[c][c]c3n2[C]([C])[O])[O])[O];280.093:[c]1[c][c]c(c2c1c3c4[C]N=C(c4[c][c]c3n2[C]([C])[O])[O])[O];281.0899:[c]1[c][c]c(c2c1c(c3[C]N=C([c]3)[O])[c]n2[C]([C])[C]O[C])[O];297.1002:[c]1[c][c]c2c([c]1)nc3c2[c]c([C][N])c4c5[c][c][c]c(c5nc43)[O];298.1036:[c]1[c][c]c2c([c]1)nc3c2[c]c([C][N])c4c5[c][c][c]c(c5nc43)[O];299.1022:[c]1[c][c]c2c([c]1)nc3c2[c]c([C][N])c4c5[c][c][c]c(c5nc43)[O];315.1105:[c]1[c][c]c(c2c1c3c4[C]N=C(c4c5c([c])c([c][c])nc5c3n2)[O])[O];427.1427:[c]1[c][c]c2c([c]1)n3[C]OC([C])([C]O[C])n4c5c([c][c][c]c5[O])c6c7[C]N=C(c7c2c3c64)[O];428.1449:[c]1[c][c]c(c2c1c3c4[C]N=C(c4c5c([c])[c]n6[C]7[C][C]([C](C([C])(n2c3c56)O7)O[C])[N])[O])[O] 482.19540531199993 CNP0158097 C28H26N4O4 199.0436:[C11H7N2O2]+;207.07:[C14H7NO+H]+H+;225.079:[C13H8N2O2]+H+;235.0995:[C12H16N2O3-H]+;262.0854:[C16H10N2O2]+;263.0852:[C16H10N2O2]+H+;279.0897:[C16H10N2O3]+H+;280.093:[C16H10N2O3+H]+H+;281.0899:[C16H14N2O3-H]+;297.1002:[C19H10N3O]+H+;298.1036:[C19H10N3O+H]+H+;299.1022:[C19H10N3O+2H]+H+;315.1105:[C19H10N3O2+2H]+H+;427.1427:[C25H19N3O4+H]+H+;428.1449:[C24H20N4O4]+ UHFFFAOYSA YVTHZQUVPBXOSO 179.2136391760505 199.0436_25.5;207.07_61.6;225.079_46.8;235.0995_23.4;262.0854_63.8;263.0852_15.7;279.0897_658.9;280.093_99.9;281.0899_9.8;297.1002_999.0;298.1036_167.9;299.1022_31.9;315.1105_85.0;427.1427_13.4;428.1449_9.4 15 33 678 678_CNP0158097 0.723271610519468 0.5054620394392739 InChI=1S/C27H30O8/c1-13(2)7-8-15-9-17(10-16(22(15)30)11-18(28)14(3)4)25-27(34-6)24(32)21-20(35-25)12-19(29)26(33-5)23(21)31/h7,9-10,12,18,28-31H,3,8,11H2,1-2,4-6H3 348.0;2384.0;1420.0;808.0;708.0;1932.0;1056.0;1932.0;1532.0;1256.0;2044.0;2032.0;1224.0;1932.0;1772.0;1572.0;1572.0;1672.0;348.0 2 207.07:c([c])([c])-[c]oc1[c]c(c(c([c]1)[O])O[C])[O];217.0894:C(=[C])([C])[C]([C]c1[c]c([c]c([C])c1[O])-[c]o)[O];218.0106:[c]1[c]c2c(c(c1O[C])[O])c(c([c]o2)O[C])=O;223.0259:c1([c]c2c(c(c1[O])[O])c(c([c]o2)O[C])=O)[O];235.0995:C(=[C])([C])[C]([C]c([c]c([c])-c([c]O[C])o)[c][O])[O];243.089:[C]([C]=C([C])[C])c1[c]c([c][c]c1[O])-[c]c(c=O)O[C];251.0936:C(=[C])([C])[C]([C]c([c][c]-c(c(c=O)O[C])o)[c][O])[O];253.1091:[C]([C]=C([C])[C])c1[c]c([c]c([C][C]C(=[C])[C])c1[O])-[c]o;255.0919:[C]([C]=C([C])[C])c1[c]c([c]c([C])c1[O])-[c]c(c=O)O[C];261.0822:c([c])([c])-[c]c(c(c1[c][c]c(c(c1[O])O[C])[O])=O)O[C];262.0854:C(=[C])([C])[C]([C]c([c]c([c])-c(c(c=O)O[C])o)[c][O])[O];263.0608:[c]([c])-c1c(c(c2c([c]c(c(c2[O])O[C])[O])o1)=O)O[C];263.0852:C(=[C])([C])[C]([C]c([c]c([c])-c(c(c=O)O[C])o)[c][O])[O];281.0899:[C]([C]=C([C])[C])c1[c]c([c][c]c1[O])-c2c(c([c][c]o2)=O)O[C];297.1002:[C]([C]=C([C])[C])c1[c]c([c][c]c1[O])-c2c(c([c]c([c])o2)=O)O[C];299.1022:C(=[C])([C])[C]([C]c1[c]c([c][c]c1[O])-c2c(c([c][c]o2)=O)O[C])[O];315.1105:C(=[C])([C])[C]([C]c1[c]c([c]c([C])c1[O])-c2c(c([c][c]o2)=O)O[C])[O];427.1427:C(=[C])([C])[C]([C]c1[c]c([c]c([C])c1[O])-c2c(c(c3c([c]c(c(c3[O])O[C])[O])o2)=O)O[C])[O];428.1449:C(=[C])([C])[C]([C]c1[c]c([c]c([C])c1[O])-c2c(c(c3c([c]c(c(c3[O])O[C])[O])o2)=O)O[C])[O] 482.19406792 CNP0232427 C27H30O8 207.07:[C11H8O4+2H]+H+;217.0894:[C13H14O3-H]+;218.0106:[C11H7O5-H]+;223.0259:[C10H6O6]+H+;235.0995:[C13H15O4]+;243.089:[C15H15O3]+;251.0936:[C13H14O5]+H+;253.1091:[C17H19O2-2H]+;255.0919:[C16H17O3-2H]+;261.0822:[C14H11O5+H]+H+;262.0854:[C14H15O5-H]+;263.0608:[C13H10O6]+H+;263.0852:[C14H15O5]+;281.0899:[C17H15O4-2H]+;297.1002:[C18H16O4]+H+;299.1022:[C17H15O5]+;315.1105:[C18H17O5+H]+H+;427.1427:[C23H23O8]+;428.1449:[C23H23O8]+H+ UHFFFAOYSA FNHZTQPLQXIFKH 179.16583664512865 207.07_61.6;217.0894_53.1;218.0106_10.8;223.0259_10.0;235.0995_23.4;243.089_46.8;251.0936_16.6;253.1091_23.4;255.0919_8.9;261.0822_467.6;262.0854_63.8;263.0608_12.1;263.0852_15.7;281.0899_9.8;297.1002_999.0;299.1022_31.9;315.1105_85.0;427.1427_13.4;428.1449_9.4 19 33 678 678_CNP0232427 0.7444582237630817 0.505082559216772 InChI=1S/C28H26N4O4/c1-28-25(35-3)15(29-2)12-18(36-28)31-16-10-6-4-8-13(16)19-21-22(27(34)30-26(21)33)20-14-9-5-7-11-17(14)32(28)24(20)23(19)31/h4-11,15,18,25,27,29,34H,12H2,1-3H3,(H,30,33) 1529.0;1877.0;1932.0;1506.0;1933.0;1933.0;1933.0;2033.0;2032.0;1363.0;1463.0;1771.0;2034.0;796.0 2 199.0436:[c]1[c][c]c2c([c]1)n[c]c2[c][C](N=[C][O])[O];225.079:[c]1[c][c]c2c([c]1)n([C])[c]c2c3[c][C](N=C3[O])[O];255.0919:[c]1[c][c]c2c([c]1)nc3c2[c][c]c4c5[c][c][c][c]c5nc43;262.0854:[c]1[c][c]c2c([c]1)n([C][C])c3c2c4c([c][c]3)[C](N=C4[O])[O];263.0852:[c]1[c][c]c2c([c]1)n([C][C])c3c2c4c([c][c]3)[C](N=C4[O])[O];279.0897:[c]1[c][c]c2c([c]1)n([C]([C])[O])c3c2c4c([c][c]3)[C](N=C4[O])[O];280.093:[c]1[c][c]c2c([c]1)n([C]([C])[O])c3c2c4c([c][c]3)[C](N=C4[O])[O];281.0899:[c]1[c][c]c2c([c]1)n([c]c2c3[c]C(=N[C]3[O])[O])[C]([C])[C]O[C];297.1002:[c]1[c][c]c2c([c]1)nc3c2c([c]c4c5[c][c][c][c]c5nc43)C(=[N])[O];298.1036:[c]1[c][c]c2c([c]1)nc3c2c([c]c4c5[c][c][c][c]c5nc43)C(=[N])[O];299.1022:[c]1[c][c]c2c([c]1)nc3c2[c]c(c4c5[c][c][c][c]c5nc43)[C]([N])[O];315.1105:[c]1[c][c]c2c([c]1)nc3c2c4c(c5c([c])c([c][c])nc53)C(=N[C]4[O])[O];427.1427:[c]1[c][c]c2c([c]1)n3[C]OC([C])([C]O[C])n4c5[c][c][c][c]c5c6c7c(c2c3c64)C(=N[C]7[O])[O];428.1449:[c]1[c][c]c2c([c]1)n3c4c2c5c(c6c([c])[c]n([C]7[C][C]([C](C3([C])O7)O[C])[N])c64)C(=N[C]5[O])[O] 482.195405312 CNP0176537 C28H26N4O4 199.0436:[C11H7N2O2]+;225.079:[C13H8N2O2]+H+;255.0919:[C18H8N2+2H]+H+;262.0854:[C16H10N2O2]+;263.0852:[C16H10N2O2]+H+;279.0897:[C16H10N2O3]+H+;280.093:[C16H10N2O3+H]+H+;281.0899:[C16H14N2O3-H]+;297.1002:[C19H9N3O+H]+H+;298.1036:[C19H9N3O+2H]+H+;299.1022:[C19H10N3O+2H]+H+;315.1105:[C19H10N3O2+2H]+H+;427.1427:[C25H19N3O4+H]+H+;428.1449:[C24H20N4O4]+ UHFFFAOYSA PBCZSGKMGDDXIJ 179.0313262640321 199.0436_25.5;225.079_46.8;255.0919_8.9;262.0854_63.8;263.0852_15.7;279.0897_658.9;280.093_99.9;281.0899_9.8;297.1002_999.0;298.1036_167.9;299.1022_31.9;315.1105_85.0;427.1427_13.4;428.1449_9.4 14 33 678 678_CNP0176537 0.720507739493164 0.5034998862064124 InChI=1S/C28H26N4O4/c1-29-17-12-20-31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(25(21)24(22)31)28(35-3,36-20)26(17)34-2/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33) 1529.0;2551.0;1932.0;2033.0;1506.0;1933.0;1933.0;1463.0;1671.0;1571.0;1571.0;1363.0;1463.0;1932.0;796.0 2 207.07:[c]1[c][c]c([c][c]1)c2c3c([C]N=C3[O])[c][c][c]2;225.079:[c]1[c][c]c2c([c]1)n([C][O])[c]c2c3[c][C]N=C3[O];235.0995:[c]1[c][c][c]c([c]1)nC([C]([C][N][C])O[C])(O[C])[O];255.0919:[c]1[c][c]c2c([c]1)nc3c2[c][c]c4c5[c][c][c][c]c5nc43;262.0854:[c]1[c][c]c2c([c]1)n([C]([C])[O])c3c2c4c([C]N=C4[O])[c][c]3;263.0852:[c]1[c][c]c2c([c]1)n([C]([C])[O])c3c2c4c([C]N=C4[O])[c][c]3;269.1035:[c]1[c][c]c2c([c]1)nc3c2[c]c([C])c4c5[c][c][c][c]c5nc43;279.0897:[c]1[c][c]c2c([c]1)nc3c2[c]c([C][N])c4c5[c][c][c][c]c5nc43;280.093:[c]1[c][c]c2c([c]1)nc3c2[c]c([C][N])c4c5[c][c][c][c]c5nc43;281.0899:[c]1[c][c]c2c([c]1)nc3c2[c]c([C][N])c4c5[c][c][c][c]c5nc43;297.1002:[c]1[c][c]c2c([c]1)nc3c2c([c]c4c5[c][c][c][c]c5nc43)C(=[N])[O];298.1036:[c]1[c][c]c2c([c]1)nc3c2c([c]c4c5[c][c][c][c]c5nc43)C(=[N])[O];299.1022:[c]1[c][c]c2c([c]1)n([c]c2c3[C]N=C([c]3)[O])C([C]O[C])(O[C])[O];427.1427:[c]1[c][c]c2c([c]1)n3[C]OC([C]O[C])(n4c5[c][c][c][c]c5c6c7[C]N=C(c7c2c3c64)[O])O[C];428.1449:[c]1[c][c]c2c([c]1)n3c4c2c5[C]N=C(c5c6c([c])[c]n([C]7[C][C]([C](C3(O[C])O7)O[C])[N])c64)[O] 482.19540531199993 CNP0254654 C28H26N4O4 207.07:[C14H7NO+H]+H+;225.079:[C13H8N2O2]+H+;235.0995:[C12H16N2O3-H]+;255.0919:[C18H8N2+2H]+H+;262.0854:[C16H10N2O2]+;263.0852:[C16H10N2O2]+H+;269.1035:[C19H10N2+2H]+H+;279.0897:[C19H10N3-H]+;280.093:[C19H10N3]+;281.0899:[C19H10N3]+H+;297.1002:[C19H9N3O+H]+H+;298.1036:[C19H9N3O+2H]+H+;299.1022:[C16H14N2O4]+H+;427.1427:[C25H19N3O4+H]+H+;428.1449:[C24H20N4O4]+ UHFFFAOYSA CGPUWJWCVCFERF 178.47033273353608 207.07_61.6;225.079_46.8;235.0995_23.4;255.0919_8.9;262.0854_63.8;263.0852_15.7;269.1035_9.6;279.0897_658.9;280.093_99.9;281.0899_9.8;297.1002_999.0;298.1036_167.9;299.1022_31.9;427.1427_13.4;428.1449_9.4 15 33 678 678_CNP0254654 0.7200546254372647 0.5021327765520501 InChI=1S/C27H30O8/c1-12-16-17-21(25(5,31)22(30)33-17)34-27-18(16)24(4,19(12)28)8-9-26(35-27)10-13-11-32-23(2,3)14(13)6-7-15(26)20(27)29/h6-7,11-12,16-18,21,31H,8-10H2,1-5H3 1256.0;1404.0;1404.0;1404.0;1404.0;1404.0;1504.0;1504.0;1404.0;1404.0;1404.0;1404.0;1504.0;1404.0;1156.0 2 217.0894:C1([C]C([C])(C(=[C])[C]=O)[O])=[C]OC([C])([C])C1=[C];225.079:[C]([C])[C]1[C]2[C](C([C])(C(=O)O2)[O])O[C]([C]1)[C]=O;243.089:[C]([C])C1([C]C2=[C]OC([C])([C])C2=[C])C(=[C])C([C]O1)=O;251.0936:[C]1([C])[C]2[C]3[C](C([C])(C(=O)O3)[O])O[C][C]2[C]([C])C1=O;253.1091:[C]1([C])[C]([C]2[C](C([C])(C(=O)O2)[O])[O])[C]C([C])([C])C1=O;255.0919:[C]=1[C]=C2C([C]C3([C][C])C1C([C]([C])O3)=O)=[C]OC2([C])[C];269.1035:[C]1([C])[C]2[C]3[C](C([C])(C(=O)O3)[O])O[C]([C]2[C]([C])C1=O)[O];271.1216:[C]=1[C]=C2C([C][C]([C][C][C]([C])[C]=O)C1[C]=O)=[C]OC2([C])[C];279.0897:[C]1([C])[C]2[C]3[C](C([C])(C(=O)O3)[O])O[C]([C]2[C]([C])C1=O)[C]=O;280.093:[C]1([C])[C]2[C]3[C](C([C])(C(=O)O3)[O])O[C]([C]2[C]([C])C1=O)[C]=O;281.0899:[C]1([C])[C]2[C]3[C](C([C])(C(=O)O3)[O])O[C]([C]2C([C])([C])C1=O)[O];297.1002:[C]1([C])[C]2[C]3[C](C([C])(C(=O)O3)[O])OC([C]2[C]([C])C1=O)([C]=O)[O];315.1105:[C]=1[C]=C2C([C]C3([C][C][C]([C])[C]=O)C1C([C]([O])O3)=O)=[C]OC2([C])[C];427.1427:[C]=1[C]=[C]C([C]C23[C][C]C4([C])[C]5[C]([C]C4=O)[C]6[C](C([C])(C(=O)O6)[O])OC5(C(C12)=O)O3)=[C][O];428.1449:[C]=1[C]=[C]C([C]C23[C][C]C4([C])[C]5[C]([C]C4=O)[C]6[C](C([C])(C(=O)O6)[O])OC5(C(C12)=O)O3)=[C][O] 482.19406792 CNP0191706 C27H30O8 217.0894:[C13H13O3]+;225.079:[C11H12O5]+H+;243.089:[C15H15O3]+;251.0936:[C13H15O5]+;253.1091:[C13H17O5]+;255.0919:[C16H16O3-H]+;269.1035:[C13H15O6+H]+H+;271.1216:[C17H18O3]+H+;279.0897:[C14H15O6]+;280.093:[C14H15O6]+H+;281.0899:[C14H17O6]+;297.1002:[C14H15O7+H]+H+;315.1105:[C18H18O5]+H+;427.1427:[C23H21O8+H]+H+;428.1449:[C23H21O8+2H]+H+ UHFFFAOYSA TZWXQFVPZFEFAC 177.98574768876958 217.0894_53.1;225.079_46.8;243.089_46.8;251.0936_16.6;253.1091_23.4;255.0919_8.9;269.1035_9.6;271.1216_48.9;279.0897_658.9;280.093_99.9;281.0899_9.8;297.1002_999.0;315.1105_85.0;427.1427_13.4;428.1449_9.4 15 33 678 678_CNP0191706 0.7472978335544598 0.465782357692026 InChI=1S/C27H30O8/c1-23(2)9-8-21(29)25(4)26(23,31)11-10-24(3)27(25,32)14-16-19(35-24)13-18(34-22(16)30)15-6-7-17(28)20(12-15)33-5/h6-9,12-13,28,31-32H,10-11,14H2,1-5H3 960.0;1168.0;1932.0;1068.0;1044.0;708.0;1651.0;1068.0;1256.0;1668.0;1768.0;1244.0;1144.0;1044.0;1156.0;2120.0;1056.0;1168.0;960.0 2 182.9965:[c]1[c]c([c][c]c1[O])-c2[c][c][c]c(=O)o2;189.0586:c([c])([c][c]O[C])-c1[c][c]c([C])c(=O)o1;199.0436:[c]1[c]c([c]c([c]1)O[C])-c2[c][c][c]c(=O)o2;207.07:[C][C]C1([C])[C]([C]c2c([c][c]oc2=O)O1)[O];217.0533:[c]1[c]c([c]c(c1[O])O[C])-c2[c][c][c]c(=O)o2;217.0894:[c]1[c]c([c]c(c1[O])O[C])-c2[c][c]c([C])[c]o2;218.0106:[c]1[c]c([c]c(c1[O])[O])-c2[c]c([c]c(=O)o2)[O];235.0995:[C]1=[C]C(C2([C])C([C][C]C([C])([C]2[O])[O])([C]1[C])[O])=O;251.0936:[C]1=[C]C(C([C])([C](C1([C])[C])[O])[C]([C][c]c(=O)o)[O])=O;253.1091:[C]1=[C]C(C([C])([C](C1([C])[C])[O])[C]([C][c]c(=O)o)[O])=O;261.0822:[C]1[C]C2([C])C([C]c3c([c][c]oc3=O)O2)([C]([C])[C]1[O])[O];262.0854:[C]1[C]C2([C])C([C]c3c([c][c]oc3=O)O2)([C]([C])[C]1[O])[O];263.0852:[C]1[C]C2([C])C([C]c3c([c][c]oc3=O)O2)([C]([C])[C]1[O])[O];271.1216:[C]1=[C]C(C2([C])[C]([C][C]C3([C])C2([C][c][c]O3)[O])C1([C])[C])=O;279.0897:[c]([c]c([c][O])O[C])-c1[c]c2c([C][C]([C]([C])O2)[O])c(=O)o1;299.1022:[c]1[c]c([c]c([c]1)O[C])-c2[c]c3c([C][C](C([C])([C])O3)[O])c(=O)o2;315.1105:[C]1=[C]C(C2([C])[C]([C][C]C3([C])C2([C]c([c]O3)c(=O)o)[O])C1([C])[C])=O;427.1427:[c]1[c]c([c]c(c1[O])O[C])-c2[c]c3c([C]C4(C([C])([C][C][C](C4([C])C([C])=O)[O])O3)[O])c(=O)o2;428.1449:[c]1[c]c([c]c(c1[O])O[C])-c2[c]c3c([C]C4(C([C])([C][C][C](C4([C])C([C])=O)[O])O3)[O])c(=O)o2 482.19406792 CNP0354508 C27H30O8 182.9965:[C11H4O3-H]+;189.0586:[C11H8O3]+H+;199.0436:[C12H6O3]+H+;207.07:[C11H11O4]+;217.0533:[C12H8O4]+H+;217.0894:[C13H10O3+2H]+H+;218.0106:[C11H5O5]+H+;235.0995:[C13H17O4-2H]+;251.0936:[C13H15O5]+;253.1091:[C13H15O5+H]+H+;261.0822:[C14H15O5-2H]+;262.0854:[C14H15O5-H]+;263.0852:[C14H15O5]+;271.1216:[C17H20O3-H]+;279.0897:[C14H12O6+2H]+H+;299.1022:[C17H14O5]+H+;315.1105:[C18H20O5-H]+;427.1427:[C23H23O8]+;428.1449:[C23H23O8]+H+ UHFFFAOYSA NXPWSGHHZIMMOV 165.1009953250077 182.9965_17.4;189.0586_78.6;199.0436_25.5;207.07_61.6;217.0533_9.8;217.0894_53.1;218.0106_10.8;235.0995_23.4;251.0936_16.6;253.1091_23.4;261.0822_467.6;262.0854_63.8;263.0852_15.7;271.1216_48.9;279.0897_658.9;299.1022_31.9;315.1105_85.0;427.1427_13.4;428.1449_9.4 19 33 678 678_CNP0354508 0.7242231619907472 0.4430528595923204 InChI=1S/C26H30N2O7/c1-12-22(32)20(14(3)29)24-21(23(12)33)26(4)17(35-24)10-16(30)19(25(26)34)13(2)27-11-18(31)28-15-8-6-5-7-9-15/h10,15,27,32-33H,5-9,11H2,1-4H3,(H,28,31) 796.0;1044.0;1520.0;1404.0;1044.0;1256.0;1044.0;1156.0;1604.0;696.0;796.0;2120.0;1001.0;796.0;896.0;696.0 2 189.0586:c1([C])c([c]c2c(c1[O])[C]([C])C(=[C])O2)[O];199.0436:c1([C])[c]c(C([C])=O)c2c(c1[O])[C]([C])[C]O2;207.07:c1([C])c(c(C([C])=O)c(c(c1[O])[C][C])[O])[O];217.0533:C([C])(c1c([c]c(c2c1OC(=[C])[C]2[C])[O])[O])=O;217.0894:c1([C])[c]c(C([C])=O)c2c(c1[O])[C]([C])C(=[C])O2;235.0995:[C]1[C][C][C][C]([C]1)N=C([C][N][C]=C([C]=O)[C]=O)[O];241.0395:c1([C])[c]c(C([C])=O)c2c(c1[O])C([C])(C(=[C])O2)[C]=O;251.0936:C([C])(=C1C([C]=C([C]([C])C1=O)[O])=O)[N][C]C(=N[C])[O];261.0822:c1([C])c(c(C([C])=O)c2c(c1[O])C([C])(C(=[C])O2)[C]=O)[O];262.0854:c1([C])c(c(C([C])=O)c2c(c1[O])C([C])(C(=[C])O2)[C]=O)[O];298.1036:[C]([C])[C]N=C([C][N]C([C])=C1C([C]=C2C([C])([c][c]O2)C1=O)=O)[O];299.1022:c1([C])c(c(C([C])=O)c2c(c1[O])C([C])(C(=[C])O2)C([C]=[C][C])=O)[O];315.1105:c1([C])c([c]c2c(c1[O])C3([C])C(=[C]C(C(=C([C])[N][C])C3=O)=O)O2)[O];316.1119:c1([C])c([c]c2c(c1[O])C3([C])C(=[C]C(C(=C([C])[N][C])C3=O)=O)O2)[O];427.1427:c1([C])c(c(C([C])=O)c2c(c1[O])C3([C])C(=[C]C(C(=C([C])[N][C]C(=N[C][C])[O])C3=O)=O)O2)[O];428.1449:c1([C])c(c(C([C])=O)c2c(c1[O])C3([C])C(=[C]C(C(=C([C])[N][C]C(=N[C][C])[O])C3=O)=O)O2)[O] 482.2053013 CNP0409876 C26H30N2O7 189.0586:[C11H9O3]+;199.0436:[C12H9O3-2H]+;207.07:[C11H11O4]+;217.0533:[C12H9O4]+;217.0894:[C13H10O3+2H]+H+;235.0995:[C12H15N2O3]+;241.0395:[C14H10O4-H]+;251.0936:[C12H12N2O4+2H]+H+;261.0822:[C14H12O5]+H+;262.0854:[C14H12O5+H]+H+;298.1036:[C16H16N2O4-2H]+;299.1022:[C17H15O5]+;315.1105:[C17H15NO5+H]+H+;316.1119:[C17H15NO5+2H]+H+;427.1427:[C22H22N2O7]+H+;428.1449:[C22H22N2O7+H]+H+ UHFFFAOYSA ZBFJIOSGNBHHME 157.04430812437198 189.0586_78.6;199.0436_25.5;207.07_61.6;217.0533_9.8;217.0894_53.1;235.0995_23.4;241.0395_9.6;251.0936_16.6;261.0822_467.6;262.0854_63.8;298.1036_167.9;299.1022_31.9;315.1105_85.0;316.1119_27.6;427.1427_13.4;428.1449_9.4 16 33 678 678_CNP0409876 0.7110465203062252 0.442022837121617 InChI=1S/C24H34O8S/c1-22-9-7-19-20(24(22,27)11-8-18(22)15-2-5-21(26)31-13-15)4-3-16-12-17(32-33(28,29)30)6-10-23(16,19)14-25/h2,5,13,16-20,25,27H,3-4,6-12,14H2,1H3,(H,28,29,30) 1392.0;1244.0;1218.0;1144.0;1592.0;1244.0;1492.0;796.0;696.0;696.0;1392.0;1492.0;1592.0;1392.0 2 189.0586:[c]1[c]c([c]oc1=O)[C]2[C][C][C]([C]2[C])[O];207.07:[C]1[C][C]([C][C]([C])[C]1[C][O])OS([O])=O;217.0533:[C][C][C]1[C][C]([C][C][C]1[C][O])O[S](=O)=O;225.079:[C][C][C]([C][C]OS([O])(=O)=O)[C]([C])[C][O];243.089:[c]1[c]c([c]oc1=O)[C]2[C][C]C3([C]([C])[C][C][C][C]23)[O];251.0936:[C][C][C]C1([C][C][C]([C][C]1)OS([O])(=O)=O)[C][O];261.0822:[C]1[C][C]2[C][C]([C][C]C2([C][O])[C][C]1)OS([O])(=O)=O;262.0854:[C]1[C][C]2[C][C]([C][C]C2([C][O])[C][C]1)OS([O])(=O)=O;263.0852:[C]1[C][C]2[C][C]([C][C]C2([C][O])[C][C]1)OS([O])(=O)=O;279.0897:[C]([C][C]1[C][C]([C][C][C]1[C][O])OS([O])(=O)=O)[C][C][O];280.093:[C]([C][C]1[C][C]([C][C][C]1[C][O])OS([O])(=O)=O)[C][C][O];316.1119:[C]1[C][C]([C][C]([C]1[C])[O])C2([C][C][C]([C][C]2)OS([O])(=O)=O)[C][O];427.1427:[c]1[c]c([c]oc1=O)[C][C][C][C]([C]([C])[C]C2([C][C][C]([C][C]2[C])OS([O])(=O)=O)[C][O])[O];428.1449:[c]1[c]c([c]oc1=O)[C][C][C][C]([C]([C])[C]C2([C][C][C]([C][C]2[C])OS([O])(=O)=O)[C][O])[O] 482.1974390479999 CNP0303536 C24H34O8S 189.0586:[C11H11O3-2H]+;207.07:[C8H14O4S]+H+;217.0533:[C9H14O4S-H]+;225.079:[C8H14O5S+2H]+H+;243.089:[C15H17O3-2H]+;251.0936:[C10H17O5S+H]+H+;261.0822:[C11H18O5S-H]+;262.0854:[C11H18O5S]+;263.0852:[C11H18O5S]+H+;279.0897:[C11H18O6S]+H+;280.093:[C11H18O6S+H]+H+;316.1119:[C14H22O6S-2H]+;427.1427:[C20H27O8S]+;428.1449:[C20H27O8S]+H+ UHFFFAOYSA ARJYDXCDFCJGCS 156.6792068441026 189.0586_78.6;207.07_61.6;217.0533_9.8;225.079_46.8;243.089_46.8;251.0936_16.6;261.0822_467.6;262.0854_63.8;263.0852_15.7;279.0897_658.9;280.093_99.9;316.1119_27.6;427.1427_13.4;428.1449_9.4 14 33 678 678_CNP0303536 0.6885719459004962 0.440953070686373 InChI=1S/C24H34O8S/c1-21-9-5-16(32-33(28,29)30)13-23(21,26)11-7-19-18(21)6-10-22(2)17(8-12-24(19,22)27)15-3-4-20(25)31-14-15/h3-4,14,16-19,26-27H,5-13H2,1-2H3,(H,28,29,30) 1392.0;1244.0;1218.0;1144.0;1592.0;1244.0;1592.0;796.0;696.0;696.0;1392.0;1492.0;1592.0;1492.0 2 189.0586:[c]1[c]c([c]oc1=O)[C]2[C][C][C]([C]2[C])[O];207.07:[C]1[C][C]([C]C([C])([C]1[C])[O])OS([O])=O;217.0533:[C]1[C][C]([C]C([C][C])([C]1[C])[O])O[S](=O)=O;225.079:[C]([C])C([C][C]OS([O])(=O)=O)([C]([C])[C])[O];243.089:[c]1[c]c([c]oc1=O)[C]2[C][C]C3([C]([C])[C][C][C][C]23)[O];251.0936:[C]1[C][C][C]C([C])([C])C1([C][C]OS([O])(=O)=O)[O];261.0822:[C]1[C][C]([C]C2([C][C][C][C]C12[C])[O])OS([O])(=O)=O;262.0854:[C]1[C][C]([C]C2([C][C][C][C]C12[C])[O])OS([O])(=O)=O;263.0852:[C]1[C][C]([C]C2([C][C][C][C]C12[C])[O])OS([O])(=O)=O;279.0897:[C]1[C][C]([C]C([C][C][C][C][O])([C]1[C])[O])OS([O])(=O)=O;280.093:[C]1[C][C]([C]C([C][C][C][C][O])([C]1[C])[O])OS([O])(=O)=O;316.1119:[C]1[C][C]2[C]([C][C]C([C][C]OS([O])(=O)=O)([C]2[C])[O])[C]([C]1[C])[O];427.1427:[c]1[c]c([c]oc1=O)[C]2[C][C]C([C][C][C][C]([C][C]([C])OS([O])(=O)=O)[O])(C2([C])[C][C])[O];428.1449:[c]1[c]c([c]oc1=O)[C]2[C][C]C([C][C][C][C]([C][C]([C])OS([O])(=O)=O)[O])(C2([C])[C][C])[O] 482.1974390479999 CNP0169428 C24H34O8S 189.0586:[C11H11O3-2H]+;207.07:[C8H14O4S]+H+;217.0533:[C9H14O4S-H]+;225.079:[C8H14O5S+2H]+H+;243.089:[C15H17O3-2H]+;251.0936:[C10H16O5S+2H]+H+;261.0822:[C11H18O5S-H]+;262.0854:[C11H18O5S]+;263.0852:[C11H18O5S]+H+;279.0897:[C11H18O6S]+H+;280.093:[C11H18O6S+H]+H+;316.1119:[C14H22O6S-2H]+;427.1427:[C20H28O8S-H]+;428.1449:[C20H28O8S]+ UHFFFAOYSA RNRSYDQILACYBK 156.30001793686444 189.0586_78.6;207.07_61.6;217.0533_9.8;225.079_46.8;243.089_46.8;251.0936_16.6;261.0822_467.6;262.0854_63.8;263.0852_15.7;279.0897_658.9;280.093_99.9;316.1119_27.6;427.1427_13.4;428.1449_9.4 14 33 678 678_CNP0169428 0.6880197775266623 0.4021792424816466 InChI=1S/C28H26N4O4/c29-25(34)18-13-15-19(16-14-18)30-24(33)12-2-1-7-17-31-26-20-8-3-4-9-21(20)28(36)32(26)23-11-6-5-10-22(23)27(31)35/h3-6,8-11,13-16,26H,1-2,7,12,17H2,(H2,29,34)(H,30,33) 1629.0;1101.0;1201.0;653.0;1553.0;1101.0;1572.0;1001.0;405.0;1572.0;448.0;348.0;1158.0;958.0;1977.0;1529.0 2 189.0586:[c]1[c][c]c2c([c]1)C([N][C]2N([C])[C]=O)=O;199.0436:[c]1[c][c]c2c([c]1)C([N][C]2N([C][C])[C]=O)=O;207.07:[c]1[c][c]c2c([c]1)C(N(c3[c][c][c][c][c]3)[C]2)=O;217.0533:[c]1[c][c]c2c([c]1)C(N(c3[c][c][c][c]c3[C])[C]2)=O;217.0894:[c]1[c][c]c2c([c]1)C([N][C]2N([C][C][C])[C]=O)=O;225.079:[c]1[c][c]c2c([c]1)N3[C]([c][c]C3=O)N([C][C])C2=O;235.0995:[c]1[c][c]c2c([c]1)C(N(c3[c][c][c][c][c]3)[C]2[N][C])=O;251.0936:[c]1[c][c]c2c([c]1)C(N3c4[c][c][c][c]c4C([N][C]23)=O)=O;253.1091:[c]1[c][c]c2c([c]1)N3[C](c([c])[c]C3=O)N([C][C][C])C2=O;262.0854:[c]1[c][c]c2c([c]1)C(N3c4[c][c][c][c]c4C(N([C])[C]23)=O)=O;263.0852:[c]1[c][c]c2c([c]1)C(N3c4[c][c][c][c]c4C(N([C])[C]23)=O)=O;269.1035:[C]([C][C][C]N([C]1c2[c][c][c][c]c2C([N]1)=O)[C]=O)[C][C]=O;271.1216:[C]([C][C][C]N([C]1c2[c][c][c][c]c2C([N]1)=O)[C]=O)[C][C]=O;297.1002:[C]([C][C][C]N([C]1c2[c][c][c][c]c2C([N]1)=O)[C]=O)[C]C([N][c])=O;427.1427:[C]([C][C][C]N1[C]2c([c])[c]C(N2c3[c][c][c][c]c3C1=O)=O)[C]C([N]c4[c][c]c([c][c]4)[C]=O)=O;428.1449:[C]([C][C][C]N1[C]2c([c])[c]C(N2c3[c][c][c][c]c3C1=O)=O)[C]C([N]c4[c][c]c([c][c]4)[C]=O)=O 482.195405312 CNP0167587 C28H26N4O4 189.0586:[C10H7N2O2+H]+H+;199.0436:[C11H9N2O2-2H]+;207.07:[C14H9NO]+;217.0533:[C15H9NO-2H]+;217.0894:[C12H11N2O2+H]+H+;225.079:[C13H9N2O2]+;235.0995:[C15H11N2O]+;251.0936:[C15H9N2O2+H]+H+;253.1091:[C15H12N2O2]+H+;262.0854:[C16H11N2O2-H]+;263.0852:[C16H11N2O2]+;269.1035:[C15H15N2O3-2H]+;271.1216:[C15H15N2O3]+;297.1002:[C16H16N3O3-H]+;427.1427:[C25H20N3O4]+H+;428.1449:[C25H20N3O4+H]+H+ UHFFFAOYSA UTGKFQAFNYGSBC 142.55626503715948 189.0586_78.6;199.0436_25.5;207.07_61.6;217.0533_9.8;217.0894_53.1;225.079_46.8;235.0995_23.4;251.0936_16.6;253.1091_23.4;262.0854_63.8;263.0852_15.7;269.1035_9.6;271.1216_48.9;297.1002_999.0;427.1427_13.4;428.1449_9.4 16 33 678 678_CNP0167587 0.6619296513937257 0.392069201008718 InChI=1S/C27H30O8/c1-34-25-13-17(7-10-23(25)31)5-8-21(29)15-22(30)9-6-18-12-24(32)27(33)26(14-18)35-16-19-3-2-4-20(28)11-19/h2-4,7,10-14,22,28,30-33H,5-6,8-9,15-16H2,1H3 1584.0;908.0;1784.0;808.0;1672.0;908.0;708.0;808.0;808.0;796.0;696.0;1784.0;1772.0;1672.0;1572.0;1784.0;1584.0;808.0;1684.0 2 189.0586:[C]([C]c1[c][c]c([c][c]1)[O])C([C][C][O])=O;199.0436:[c]1[c][c][c][c]c1[C]Oc([c])c(c([c])[O])[O];207.07:[C]([C]c1[c]c(c([c][c]1)[O])[O])[C]([C][C]=O)[O];217.0533:[c]1[c][c]c([c]c1[C]Oc([c][c])c([c][O])[O])[O];217.0894:[C]([C]c1[c][c]c(c([c]1)O[C])[O])C([C][C][C])=O;225.079:[C]([C]c1[c]c(c(c([c]1)[O])[O])[O])[C]([C][C]=O)[O];235.0995:[C]([C])C([C][C]([C][C]c1[c]c(c([c][c]1)[O])[O])[O])=O;243.089:[c]1[c][c][c][c]c1[C]Oc2[c]c([C][C])[c]c(c2[O])[O];251.0936:[C]([C]c1[c]c(c(c([c]1)O[C])[O])[O])[C]([C]C([C])=O)[O];253.1091:[C]([C]c1[c]c(c(c([c]1)O[C])[O])[O])[C]([C]C([C])=O)[O];255.0919:[C]([C]c1[c][c]c([c][c]1)[O])C([C][C]([C][C]c([c])[c])[O])=O;261.0822:[C]([C]c1[c]c(c(c([c]1)O[C][c][c])[O])[O])[C]([C][C]=O)[O];262.0854:[C]([C]c1[c]c(c(c([c]1)O[C][c][c])[O])[O])[C]([C][C]=O)[O];263.0852:[C]([C]c1[c]c(c(c([c]1)O[C][c][c])[O])[O])[C]([C][C]=O)[O];269.1035:[C]([C]c1[c][c]c(c([c]1)O[C])[O])C([C][C][C][C]c([c])[c])=O;271.1216:[C]([C]c1[c][c]c(c([c]1)O[C])[O])C([C][C][C][C]c([c])[c])=O;315.1105:[c]1[c][c][c][c]c1[C]Oc2[c]c([C][C][C]([C][C]=O)[O])[c]c(c2[O])[O];427.1427:[C]([C]c1[c][c]c(c([c]1)[O])[O])C([C][C]([C][C]c2[c]c(c(c([c]2)O[C][c][c][c][O])[O])[O])[O])=O;428.1449:[C]([C]c1[c][c]c(c([c]1)[O])[O])C([C][C]([C][C]c2[c]c(c(c([c]2)O[C][c][c][c][O])[O])[O])[O])=O 482.1940679199999 CNP0093059 C27H30O8 189.0586:[C11H11O3-2H]+;199.0436:[C12H9O3-2H]+;207.07:[C11H12O4-H]+;217.0533:[C12H10O4-H]+;217.0894:[C13H15O3-2H]+;225.079:[C11H12O5]+H+;235.0995:[C13H16O4-H]+;243.089:[C15H13O3+H]+H+;251.0936:[C13H16O5-H]+;253.1091:[C13H16O5]+H+;255.0919:[C16H17O3-2H]+;261.0822:[C14H15O5-2H]+;262.0854:[C14H15O5-H]+;263.0852:[C14H15O5]+;269.1035:[C17H19O3-2H]+;271.1216:[C17H19O3]+;315.1105:[C18H17O5+H]+H+;427.1427:[C23H24O8-H]+;428.1449:[C23H24O8]+ UHFFFAOYSA YIESBGMIFXKPIC 138.97266449413232 189.0586_78.6;199.0436_25.5;207.07_61.6;217.0533_9.8;217.0894_53.1;225.079_46.8;235.0995_23.4;243.089_46.8;251.0936_16.6;253.1091_23.4;255.0919_8.9;261.0822_467.6;262.0854_63.8;263.0852_15.7;269.1035_9.6;271.1216_48.9;315.1105_85.0;427.1427_13.4;428.1449_9.4 19 33 678 678_CNP0093059 0.7176090607483591 0.3693210757247186 InChI=1S/C27H31ClN2O4/c1-16-9-26(32)34-23-13-24(21(28)12-20(16)23)33-15-25(31)30-8-4-5-17-10-18-11-19(27(17)30)14-29-7-3-2-6-22(18)29/h9-10,12-13,18-19,22,27H,2-8,11,14-15H2,1H3 753.0;1013.0;686.0;1729.0;643.0;348.0;1298.0;1298.0;1465.0;1398.0;653.0 2 182.9965:[c]1[c]c(c([c]c1o)O[C][C]=O)Cl;189.0586:c1([C])[c]c(=O)oc2[c]c([c][c]c12)O[C];207.07:c1([C])[c]c(=O)oc([c][c]O[C][C]=O)c1[c];217.0533:c1([C])[c]c(=O)oc2[c]c([c][c]c12)O[C][C]=O;223.0259:c1([C])[c]c(=O)oc2[c]c(c([c]c12)Cl)O[C];241.0395:[c]([C])c1[c]c(c([c]c1oc=O)O[C][C]=O)Cl;297.1002:[C]1[C][C]N(C([C]Oc2[c]c3c([c][c]2)c([C])[c]c(=O)o3)=O)[C][C]1;298.1036:[C]1[C][C]N(C([C]Oc2[c]c3c([c][c]2)c([C])[c]c(=O)o3)=O)[C][C]1;299.1022:[C]1[C][C]N(C([C]Oc2[c]c3c([c][c]2)c([C])[c]c(=O)o3)=O)[C][C]1;427.1427:[C]1[C][C]N(C([C]Oc2[c]c3c([c]c2Cl)c([C])[c]c(=O)o3)=O)[C]4C1=[C][C]5[C][C]4[C][N][C]5;428.1449:[C]1[C][C]N(C([C]Oc2[c]c3c([c]c2Cl)c([C])[c]c(=O)o3)=O)[C]4C1=[C][C]5[C][C]4[C][N][C]5 482.197235152 CNP0278015 C27H31ClN2O4 182.9965:[C8H4ClO3]+;189.0586:[C11H8O3]+H+;207.07:[C11H8O4+2H]+H+;217.0533:[C12H8O4]+H+;223.0259:[C11H8ClO3]+;241.0395:[C11H7ClO4+2H]+H+;297.1002:[C17H15NO4]+;298.1036:[C17H15NO4]+H+;299.1022:[C17H15NO4+H]+H+;427.1427:[C23H23ClN2O4]+H+;428.1449:[C23H23ClN2O4+H]+H+ UHFFFAOYSA GOWOSOWXNODCBF 130.9093747105172 182.9965_17.4;189.0586_78.6;207.07_61.6;217.0533_9.8;223.0259_10.0;241.0395_9.6;297.1002_999.0;298.1036_167.9;299.1022_31.9;427.1427_13.4;428.1449_9.4 11 33 678 678_CNP0278015 0.6588480208111184 0.3087998090793871 InChI=1S/C27H30O8/c1-13(2)23-11-15(4)26-17-10-14(3)19(29)25(17,31)22(30)24(12-28)21(32-24)18(26)20(23)33-27(34-23,35-26)16-8-6-5-7-9-16/h5-10,15,17-18,20-22,28,30-31H,1,11-12H2,2-4H3 796.0;1516.0;1404.0;1404.0;1504.0;1416.0;1404.0;1044.0;1244.0;796.0;696.0;1768.0;1504.0;1244.0;1504.0;696.0 2 189.0586:[c]1[c][c][c]c([c]1)C([O])(O[C]C(=[C])[C])[O];217.0894:[c]1[c][c][c]c([c]1)C2(O[C]([C])[C](C(=[C])[C])O2)[O];225.079:C1([C])=[C][C](C(C1=O)([C](C2([C][O])[C]O2)[O])[O])[C];243.089:[c]1[c][c][c]c([c]1)C2([O])O[C]([C][C]([C])[C]O2)C(=[C])[C];251.0936:C1([C])=[C][C]2C(C1=O)([C](C3([C][O])[C]([C]([C])[C]2)O3)[O])[O];253.1091:C1([C])=[C][C](C(C1=O)([C](C2([C][O])[C]O2)[O])[O])[C][C][C];255.0919:[c]1[c][c][c]c([c]1)C23O[C]4[C][C]([C]([C])[C]C4([C]=[C])O2)O3;263.0852:C(=[C])([C])C12[C][C]([C])[C]3[C]([C]1O[C](O2)O3)[C]4[C]([C][O])O4;269.1035:[c]1[c][c][c]c([c]1)C23O[C]4[C][C]([C]([C])[C]C4(C(=[C])[C])O2)O3;271.1216:[c]1[c][c][c]c([c]1)C23O[C]4[C][C]([C]([C])[C]C4(C(=[C])[C])O2)O3;280.093:C1([C])=[C][C]2C(C1=O)([C](C3([C][O])[C]([C]C2([C][C])[O])O3)[O])[O];281.0899:C1([C])=[C][C](C(C1=O)([C](C2([C][O])[C]O2)[O])[O])[C]([C]([C])[C])[O];299.1022:[c]1[c][c][c]c([c]1)C23O[C]4[C]([C]5[C]([C][O])O5)[C]([C]([C])[C][C]4O2)O3;315.1105:[c]1[c][c][c]c([c]1)[C]2O[C]([C][C]3C([C][O])([C][O])O3)C([C])(C(=[C])[C])O2;427.1427:[c]1[c][c][c]c([c]1)C23O[C]4[C]5[C]6C([C][O])([C](C7([C]([C]=[C]C7=O)C5([C]([C])[C][C]4O2)O3)[O])[O])O6;428.1449:[c]1[c][c][c]c([c]1)C23O[C]4[C]5[C]6C([C][O])([C](C7([C]([C]=[C]C7=O)C5([C]([C])[C][C]4O2)O3)[O])[O])O6 482.19406792 CNP0115458 C27H30O8 189.0586:[C11H10O3-H]+;217.0894:[C13H12O3]+H+;225.079:[C11H12O5]+H+;243.089:[C15H16O3-H]+;251.0936:[C13H14O5]+H+;253.1091:[C13H16O5]+H+;255.0919:[C16H15O3]+;263.0852:[C14H17O5-2H]+;269.1035:[C17H18O3-H]+;271.1216:[C17H18O3]+H+;280.093:[C14H17O6-H]+;281.0899:[C14H18O6-H]+;299.1022:[C17H17O5-2H]+;315.1105:[C18H20O5-H]+;427.1427:[C23H22O8]+H+;428.1449:[C23H22O8+H]+H+ UHFFFAOYSA LGEROVMQYFTBDI 109.45703501481498 189.0586_78.6;217.0894_53.1;225.079_46.8;243.089_46.8;251.0936_16.6;253.1091_23.4;255.0919_8.9;263.0852_15.7;269.1035_9.6;271.1216_48.9;280.093_99.9;281.0899_9.8;299.1022_31.9;315.1105_85.0;427.1427_13.4;428.1449_9.4 16 33 678 678_CNP0115458 0.6339177706178305 0.2961015876333542 InChI=1S/C20H34O13/c1-3-10(11(5-29-2)4-13(22)23)6-30-18-16(26)15(25)14(24)12(33-18)7-31-19-17(27)20(28,8-21)9-32-19/h3,11-12,14-19,21,24-28H,4-9H2,1-2H3,(H,22,23) 808.0;896.0;708.0;708.0;1268.0;1068.0;908.0;1168.0;1256.0;908.0 2 225.079:[C]([C])=C([C]O[C]([C][O])[O])[C]([C][C]=O)[C]O[C];243.089:[C]([C])=C([C]O[C]([C]([C][O])[O])[O])[C]([C]C(=O)[O])[C];263.0852:[C]1([C]O[C]2[C]([C]([C]O2)[O])[O])[C]([C]([C]([C]O1)[O])[O])[O];271.1216:[C]([C])=C([C]O[C]1[C]([C]([C]([C]O1)[O])[O])[O])[C]([C])[C]O[C];280.093:[C]1([C]O[C]2[C]([C]([C]O2)[O])[O])[C]([C]([C]([C]([O])O1)[O])[O])[O];281.0899:[C]1([C]O[C]2[C]([C]([C]O2)[O])[O])[C]([C]([C]([C]([O])O1)[O])[O])[O];298.1036:[C]1([C]O[C]([C]([C]([C][O])[O])[O])[O])[C]([C]([C]([C]([O])O1)[O])[O])[O];299.1022:[C]([C])=C([C]O[C]1[C]([C]([C]([C]O1)[O])[O])[O])[C]([C][C]=O)[C]O[C];315.1105:[C]([C])=C([C]O[C]1[C]([C]([C]([C]([C]O[C])O1)[O])[O])[O])[C][C]C(=O)[O];316.1119:C(=[C])([C]O[C]1[C]([C]([C]([C]([C])O1)[O])[O])[O])[C]([C]C(=O)[O])[C]O[C] 482.1999411479998 CNP0330367 C20H34O13 225.079:[C11H15O5-2H]+;243.089:[C11H16O6-H]+;263.0852:[C10H16O8-H]+;271.1216:[C13H21O6-2H]+;280.093:[C10H16O9]+;281.0899:[C10H16O9]+H+;298.1036:[C10H17O10]+H+;299.1022:[C14H21O7-2H]+;315.1105:[C14H21O8-2H]+;316.1119:[C14H22O8-2H]+ UHFFFAOYSA DYXDLRFUDVCWRD 104.95602941643725 225.079_46.8;243.089_46.8;263.0852_15.7;271.1216_48.9;280.093_99.9;281.0899_9.8;298.1036_167.9;299.1022_31.9;315.1105_85.0;316.1119_27.6 10 33 678 678_CNP0330367 0.6123279889984037 0.2847003155181106 InChI=1S/C24H34O8S/c1-23-8-7-15(32-33(28,29)30)9-14(23)4-5-16-18(23)11-20(26)24(2)17(10-19(25)22(16)24)13-3-6-21(27)31-12-13/h3,6,12,14-20,22,25-26H,4-5,7-11H2,1-2H3,(H,28,29,30) 1392.0;1044.0;696.0;1492.0;1156.0;796.0;1156.0;1492.0;1492.0;1392.0;1392.0;1156.0;1492.0 2 189.0586:[C]1[C][C]([C][C]([C])[C]1[C])O[S](=O)=O;207.07:[C]1[C][C]([C][C]([C])[C]1[C])OS([O])(=O)=O;217.0533:[C]1[C][C]([C][C]C1([C])[C][C])OS([O])(=O)=O;217.0894:[c]1[c]c([c]oc1=O)[C]2[C][C][C]C2([C])[C]([C])[O];235.0995:[c]1[c]c([c]oc1=O)[C]2[C][C]([C]C2([C])[C]([C])[O])[O];243.089:[c]1[c]c([c]oc1=O)[C]2[C][C][C]3[C][C][C][C](C23[C])[O];251.0936:[C]1[C][C]([C][C]C1([C])[C][C][C][O])OS([O])(=O)=O;261.0822:[C]1[C][C]([C][C]C1([C])[C]([C][C][O])[C])OS([O])(=O)=O;262.0854:[C]1[C][C]([C][C]C1([C])[C]([C][C][O])[C])OS([O])(=O)=O;263.0852:[C]1[C][C]([C][C]C1([C])[C]([C][C][O])[C])OS([O])(=O)=O;271.1216:[C]([C])[C]1[C][C][C](C2([C])[C]([C][C][C]12)c3[c][c]c(=O)o[c]3)[O];427.1427:[C]([C][C][C][C]([C])OS([O])(=O)=O)[C][C]1[C]([C][C](c2[c][c]c(=O)o[c]2)C1([C])[C]([C])[O])[O];428.1449:[C]([C][C][C][C]([C])OS([O])(=O)=O)[C][C]1[C]([C][C](c2[c][c]c(=O)o[c]2)C1([C])[C]([C])[O])[O] 482.1974390479999 CNP0222734 C24H34O8S 189.0586:[C8H12O3S]+H+;207.07:[C8H14O4S]+H+;217.0533:[C9H14O4S-H]+;217.0894:[C13H14O3-H]+;235.0995:[C13H16O4-H]+;243.089:[C15H16O3-H]+;251.0936:[C10H17O5S+H]+H+;261.0822:[C11H18O5S-H]+;262.0854:[C11H18O5S]+;263.0852:[C11H18O5S]+H+;271.1216:[C17H20O3-H]+;427.1427:[C20H28O8S-H]+;428.1449:[C20H28O8S]+ UHFFFAOYSA CDKLBKBBBFVLBD 100.91473986754758 189.0586_78.6;207.07_61.6;217.0533_9.8;217.0894_53.1;235.0995_23.4;243.089_46.8;251.0936_16.6;261.0822_467.6;262.0854_63.8;263.0852_15.7;271.1216_48.9;427.1427_13.4;428.1449_9.4 13 33 678 678_CNP0222734 0.6034260957751116 0.2779901408303128 InChI=1S/C24H34O8S/c1-22-9-7-16(32-33(28,29)30)11-15(22)4-5-18-17(22)8-10-23(2)21(19(25)12-24(18,23)27)14-3-6-20(26)31-13-14/h3,6,13,15-19,21,25,27H,4-5,7-12H2,1-2H3,(H,28,29,30) 1392.0;1144.0;1492.0;1392.0;1044.0;1392.0;696.0;1156.0;1156.0;796.0;1156.0;1392.0 2 189.0586:[C]1[C][C]([C][C]([C])[C]1[C])O[S](=O)=O;207.07:[C]1[C][C]([C][C]([C])[C]1[C])OS([O])(=O)=O;217.0894:[c]1[c]c([c]oc1=O)[C]2[C][C][C](C2([C])[C][C])[O];235.0995:[c]1[c]c([c]oc1=O)[C]2[C]([C][C](C2([C])[C][C])[O])[O];243.089:[c]1[c]c([c]oc1=O)[C]2[C][C]C3([C][C][C][C]C23[C])[O];255.0919:[C]1[C][C]2[C][C]([C][C]C2([C])[C]([C][C])[C]1)O[S](=O)=O;261.0822:[C]([C][C]1[C][C]([C][C][C]1[C])OS([O])(=O)=O)[C][C][O];262.0854:[C]([C][C]1[C][C]([C][C][C]1[C])OS([O])(=O)=O)[C][C][O];263.0852:[C]([C][C]1[C][C]([C][C][C]1[C])OS([O])(=O)=O)[C][C][O];271.1216:[C]([C])[C]1[C][C][C]C2([C])[C](c3[c][c]c(=O)o[c]3)[C][C]C12[O];427.1427:[c]1[c]c([c]oc1=O)[C][C]([C][C]([C]([C])[C]C2([C])[C][C][C]([C][C]2[C])OS([O])(=O)=O)[O])[O];428.1449:[c]1[c]c([c]oc1=O)[C][C]([C][C]([C]([C])[C]C2([C])[C][C][C]([C][C]2[C])OS([O])(=O)=O)[O])[O] 482.1974390479999 CNP0331624 C24H34O8S 189.0586:[C8H12O3S]+H+;207.07:[C8H14O4S]+H+;217.0894:[C13H14O3-H]+;235.0995:[C13H16O4-H]+;243.089:[C15H16O3-H]+;255.0919:[C13H20O3S-H]+;261.0822:[C11H18O5S-H]+;262.0854:[C11H18O5S]+;263.0852:[C11H18O5S]+H+;271.1216:[C17H20O3-H]+;427.1427:[C20H27O8S]+;428.1449:[C20H27O8S]+H+ UHFFFAOYSA AKBDSCBYBRPAMM 98.53625450530764 189.0586_78.6;207.07_61.6;217.0894_53.1;235.0995_23.4;243.089_46.8;255.0919_8.9;261.0822_467.6;262.0854_63.8;263.0852_15.7;271.1216_48.9;427.1427_13.4;428.1449_9.4 12 33 678 678_CNP0331624 0.6020829449747587 0.2713114211281232 InChI=1S/C25H32F2O5S/c1-6-20(30)32-25(21(31)33-5)13(2)9-15-16-11-18(26)17-10-14(28)7-8-22(17,3)24(16,27)19(29)12-23(15,25)4/h7-8,10,13,15-16,18-19,29H,6,9,11-12H2,1-5H3 1044.0;696.0;1656.0;1156.0;1756.0;796.0;1492.0;796.0;1244.0;1256.0;1056.0;968.0;968.0;1044.0 2 189.0586:[C]([C])C(=O)O[C]([C][C])C(=O)S[C];199.0436:C([C])([C]=C([C]F)C([C])([C])[C]([C][O])F)=O;207.07:[C]1=[C]C([C]=C2[C]([C][C]C([C])(C12[C])F)F)=O;217.0894:[C]([C])C(=O)OC([C][C])(C(=O)S[C])[C][C];225.079:[C]1=[C]C([C]=C2[C]([C][C]C([C][O])(C12[C])F)F)=O;253.1091:[C]1=[C]C([C]=C([C]([C])F)C1([C])[C]([C]([C][C][C])[O])F)=O;255.0919:[C]([C])C(=O)OC1([C]([C])[C][C]C1([C])[C])C(=O)S[C];263.0852:[C]1=[C]C([C]=C2[C]([C][C]3[C][C]([C])[C][C](C3([C]12)F)[O])F)=O;269.1035:[C]1([C])[C][C]2[C]([C])[C]([C]([C]C2([C])[C]1C(=O)S[C])[O])F;271.1216:[C]1([C])[C][C]2[C]([C])[C]([C]([C]C2([C])[C]1C(=O)S[C])[O])F;315.1105:[C]([C])C(=O)OC1([C]([C])[C][C]2[C][C]([C]([C]C21[C])[O])F)C(=O)[S];316.1119:[C]([C])C(=O)OC1([C]([C])[C][C]2[C][C]([C]([C]C21[C])[O])F)C(=O)[S];427.1427:[C]1([C])[C][C]2[C]3[C][C](C(=[C][C]=O)[C]([C])C3([C]([C]C2([C])C1(C(=O)S[C])O[C]=O)[O])F)F;428.1449:[C]1([C])[C][C]2[C]3[C][C](C(=[C][C]=O)[C]([C])C3([C]([C]C2([C])C1(C(=O)S[C])O[C]=O)[O])F)F 482.1938515639999 CNP0074307 C25H32F2O5S 189.0586:[C8H12O3S]+H+;199.0436:[C10H9F2O2]+;207.07:[C12H10F2O-H]+;217.0894:[C10H15O3S+H]+H+;225.079:[C12H12F2O2-H]+;253.1091:[C14H16F2O2-H]+;255.0919:[C13H20O3S-H]+;263.0852:[C15H15F2O2-2H]+;269.1035:[C14H20FO2S-2H]+;271.1216:[C14H20FO2S]+;315.1105:[C15H20FO4S]+;316.1119:[C15H20FO4S]+H+;427.1427:[C21H25F2O5S]+;428.1449:[C21H25F2O5S]+H+ UHFFFAOYSA DRXCUKXWTNOXTD 96.16891866246466 189.0586_78.6;199.0436_25.5;207.07_61.6;217.0894_53.1;225.079_46.8;253.1091_23.4;255.0919_8.9;263.0852_15.7;269.1035_9.6;271.1216_48.9;315.1105_85.0;316.1119_27.6;427.1427_13.4;428.1449_9.4 14 33 678 678_CNP0074307 0.5914493036737998 0.2336036317998924 InChI=1S/C26H30N2O7/c1-14-9-11-26(35-24(14)15(2)23(30)17-6-4-12-27-17)10-3-5-16(34-26)13-20-28-22-19(33-20)8-7-18(29)21(22)25(31)32/h4,6-8,12,14-16,24,27,29H,3,5,9-11,13H2,1-2H3,(H,31,32) 796.0;1256.0;708.0;1604.0;2132.0;1256.0;1156.0;1056.0;1056.0;696.0 2 243.089:[C]1[C][C][C]([C])O[C]1[C]c2nc3c([c][c]c([c]3)[O])o2;255.0919:[C]1[C][C][C]([C][C])O[C]1[C]c2nc3c([c][c]c([c]3)[O])o2;263.0852:[C]([C][C])[C]([C]c1nc2c([c][c]c(c2C(=O)[O])[O])o1)[O];280.093:[c]1[c]c(c(c2c1oc([C][C]([C])O[C]([C])[O])n2)C(=O)[O])[O];281.0899:[C]1[C][C][C](O[C]1[C]c2nc(c([c])o2)c([c][O])C(=O)[O])[O];299.1022:[C]1[C][C]C([C][C][C][C])(O[C]1[C]c2nc3c([c][c]c([c]3)[O])o2)[O];315.1105:[C]1[C][C][C]([C][C][C])O[C]1[C]c2nc3c([c][c]c(c3C(=O)[O])[O])o2;316.1119:[C]1[C][C][C]([C][C][C])O[C]1[C]c2nc3c([c][c]c(c3C(=O)[O])[O])o2;427.1427:[C]1[C][C][C](O[C]1[C]c2nc3c([c][c]c(c3C(=O)[O])[O])o2)O[C][C]([C])C(c4[c][c][c]n4)=O;428.1449:[C]1[C][C][C](O[C]1[C]c2nc3c([c][c]c(c3C(=O)[O])[O])o2)O[C][C]([C])C(c4[c][c][c]n4)=O 482.2053013 CNP0334323 C26H30N2O7 243.089:[C14H13NO3]+;255.0919:[C15H15NO3-2H]+;263.0852:[C13H13NO5]+;280.093:[C13H11NO6+2H]+H+;281.0899:[C13H12NO6+2H]+H+;299.1022:[C17H19NO4-2H]+;315.1105:[C17H18NO5-H]+;316.1119:[C17H18NO5]+;427.1427:[C22H22N2O7]+H+;428.1449:[C22H22N2O7+H]+H+ UHFFFAOYSA JYHMDGHVDDMBFG 82.80303340127804 243.089_46.8;255.0919_8.9;263.0852_15.7;280.093_99.9;281.0899_9.8;299.1022_31.9;315.1105_85.0;316.1119_27.6;427.1427_13.4;428.1449_9.4 10 33 678 678_CNP0334323 0.5901850464774092 1.0 InChI=1S/C29H48O2/c1-4-5-6-7-8-9-11-15-27(21-20-25(2)3)18-14-19-28(24-29(30)31)23-22-26-16-12-10-13-17-26/h9-13,16-17,25,27-28H,4-8,14-15,18-24H2,1-3H3,(H,30,31) 696.0;696.0;348.0;696.0;348.0;448.0;796.0;696.0;696.0;348.0;348.0;448.0;796.0;696.0;696.0;696.0;348.0;448.0;796.0;348.0;796.0;696.0;696.0;896.0;796.0;1572.0;348.0;896.0;896.0;696.0;696.0;896.0;896.0;796.0;896.0;696.0;696.0;896.0;896.0;708.0;696.0;808.0;1191.0;896.0;696.0;808.0;708.0;896.0;696.0;896.0;908.0;796.0;1103.0;1203.0;360.0;460.0;743.0;843.0 2 41.0391:[C]([C])=[C];55.054:[C]([C])[C]=[C];57.0698:[C]([C])[C][C];69.0702:[C]([C])[C][C]=[C];71.0852:[C]([C])[C][C][C];79.0549:[c]1[c][c][c][c][c]1;81.0696:[C]([C])[C][C][C]=[C];82.0725:[C]([C])[C][C][C]=[C];83.0856:[C]([C])[C][C][C]=[C];85.1014:[C]([C])[C][C][C][C];91.0533:[c]1[c][c][c]c([c]1)[C];93.0696:[c]1[c][c][c]c([c]1)[C];95.0855:[C]([C])[C][C][C][C]=[C];96.089:[C]([C])[C][C][C][C]=[C];97.1011:[C]([C])[C][C][C][C]=[C];101.0591:[C]([C])[C][C]C(=O)[O];105.0698:[c]1[c][c][c]c([c]1)[C][C];107.085:[c]1[c][c][c]c([c]1)[C][C];109.1007:[C]([C])[C][C][C][C]=[C][C];111.1176:[C]([C])[C][C][C][C][C]=[C];113.0593:[C]([C])[C]([C])[C]C(=O)[O];115.0755:[C]([C])[C]([C])[C]C(=O)[O];119.0851:[c]1[c][c][c]c([c]1)[C][C][C];121.0996:[c]1[c][c][c]c([c]1)[C][C][C];123.1169:[C](=[C])[C][C][C][C][C]([C])[C];125.0602:[C]([C][c][c])[C][C]C(=O)[O];125.1303:[C]([C])[C][C][C][C][C]=[C][C];126.0621:[C]([C])[C]([C][C])[C]C(=O)[O];129.0695:[c]1[c][c][c]c([c]1)[C][C][C][C];131.0854:[c]1[c][c][c]c([c]1)[C][C][C][C];133.1006:[c]1[c][c][c]c([c]1)[C][C][C][C];135.1172:[c]1[c][c][c]c([c]1)[C][C][C][C];136.12:[C]([C])=[C][C][C][C][C][C]([C])[C];137.1337:[C]([C])=[C][C][C][C][C][C]([C])[C];143.0847:[c]1[c][c][c]c([c]1)[C][C][C]([C])[C];145.1001:[c]1[c][c][c]c([c]1)[C][C][C]([C])[C];147.1168:[c]1[c][c][c]c([c]1)[C][C][C][C][C];149.1331:[c]1[c][c][c]c([c]1)[C][C][C][C][C];157.1009:[c]1[c][c][c]c([c]1)[C][C][C]([C][C])[C];159.0791:[c]1[c][c][c]c([c]1)[C][C][C][C][C]=O;159.1165:[c]1[c][c][c]c([c]1)[C][C][C]([C][C])[C];161.0962:[c]1[c][c][c]c([c]1)[C][C][C][C][C]=O;163.1108:[c]1[c][c][c]c([c]1)[C][C][C][C][C][O];163.1471:[c]1[c][c][c]c([c]1)[C][C][C][C][C][C];173.1319:[c]1[c][c][c]c([c]1)[C][C][C]([C][C][C])[C];175.1111:[c]1[c][c][c]c([c]1)[C][C][C]([C])[C][C]=O;201.1276:[c]1[c][c][c]c([c]1)[C][C][C]([C][C][C])[C][C]=O;255.2105:[c]1[c][c][c]c([c]1)[C][C][C]([C][C][C][C][C][C][C]([C])[C])[C];257.2285:[c]1[c][c][c]c([c]1)[C][C][C]([C][C][C][C][C][C][C]([C])[C])[C];311.2962:[C]([C])[C][C][C][C]=[C][C][C]([C][C][C][C][C]C(=O)[O])[C][C][C]([C])[C];351.2578:[C]([C])[C]=[C][C][C]([C][C][C][C]([C][C]c1[c][c][c][c][c]1)[C][C]=O)[C][C][C]([C])[C];369.268:[C]([C])[C][C][C][C]=[C][C][C]([C][C][C][C]([C][C]c1[c][c][c][c][c]1)[C]C(=O)[O])[C][C];393.3476:[C]([C])[C][C][C][C][C]=[C][C][C]([C][C][C][C]([C][C]c1[c][c][c][c][c]1)[C][C])[C][C][C]([C])[C];395.3671:[C]([C])[C][C][C][C][C]=[C][C][C]([C][C][C][C]([C][C]c1[c][c][c][c][c]1)[C][C])[C][C][C]([C])[C];411.3598:[C]([C])[C][C][C][C][C]=[C][C][C]([C][C][C][C]([C][C]c1[c][c][c][c][c]1)[C][C]=O)[C][C][C]([C])[C];412.3626:[C]([C])[C][C][C][C][C]=[C][C][C]([C][C][C][C]([C][C]c1[c][c][c][c][c]1)[C][C]=O)[C][C][C]([C])[C];413.375:[C]([C])[C][C][C][C][C]=[C][C][C]([C][C][C][C]([C][C]c1[c][c][c][c][c]1)[C][C][O])[C][C][C]([C])[C];414.3731:[C]([C])[C][C][C][C][C]=[C][C][C]([C][C][C][C]([C][C]c1[c][c][c][c][c]1)[C][C][O])[C][C][C]([C])[C] 428.365430776 CNP0096744 C29H48O2 41.0391:[C3H4]+H+;55.054:[C4H6]+H+;57.0698:[C4H9]+;69.0702:[C5H8]+H+;71.0852:[C5H11]+;79.0549:[C6H5+H]+H+;81.0696:[C6H10-H]+;82.0725:[C6H10]+;83.0856:[C6H10]+H+;85.1014:[C6H13]+;91.0533:[C7H7]+;93.0696:[C7H7+H]+H+;95.0855:[C7H12-H]+;96.089:[C7H12]+;97.1011:[C7H12]+H+;101.0591:[C5H8O2]+H+;105.0698:[C8H9]+;107.085:[C8H9+H]+H+;109.1007:[C8H14-H]+;111.1176:[C8H15]+;113.0593:[C6H10O2-H]+;115.0755:[C6H10O2]+H+;119.0851:[C9H10]+H+;121.0996:[C9H10+2H]+H+;123.1169:[C9H16-H]+;125.0602:[C7H9O2]+;125.1303:[C9H17]+;126.0621:[C7H12O2-2H]+;129.0695:[C10H11-2H]+;131.0854:[C10H11]+;133.1006:[C10H12]+H+;135.1172:[C10H12+2H]+H+;136.12:[C10H18-2H]+;137.1337:[C10H18-H]+;143.0847:[C11H13-2H]+;145.1001:[C11H13]+;147.1168:[C11H14]+H+;149.1331:[C11H14+2H]+H+;157.1009:[C12H15-2H]+;159.0791:[C11H11O]+;159.1165:[C12H15]+;161.0962:[C11H11O+H]+H+;163.1108:[C11H13O+H]+H+;163.1471:[C12H16+2H]+H+;173.1319:[C13H17]+;175.1111:[C12H13O+H]+H+;201.1276:[C14H17O]+;255.2105:[C19H29-2H]+;257.2285:[C19H29]+;311.2962:[C20H36O2+2H]+H+;351.2578:[C25H37O-2H]+;369.268:[C25H38O2-H]+;393.3476:[C29H45]+;395.3671:[C29H45+H]+H+;411.3598:[C29H46O]+H+;412.3626:[C29H46O+H]+H+;413.375:[C29H48O]+H+;414.3731:[C29H48O+H]+H+ UHFFFAOYSA MTZGAGHRRROZFS 988.0115663629676 41.0391_122.8;55.054_129.0;57.0698_139.4;69.0702_160.3;71.0852_164.4;79.0549_174.8;81.0696_874.1;82.0725_83.3;83.0856_104.1;85.1014_228.9;91.0533_179.0;93.0696_541.1;95.0855_999.0;96.089_91.6;97.1011_333.0;101.0591_147.8;105.0698_707.6;107.085_582.8;109.1007_603.6;111.1176_291.4;113.0593_89.5;115.0755_137.4;119.0851_160.3;121.0996_416.2;123.1169_291.4;125.0602_124.9;125.1303_131.1;126.0621_83.3;129.0695_141.5;131.0854_228.9;133.1006_374.6;135.1172_312.2;136.12_145.7;137.1337_102.0;143.0847_145.7;145.1001_374.6;147.1168_333.0;149.1331_270.6;157.1009_249.7;159.0791_145.7;159.1165_478.7;161.0962_116.5;163.1108_249.7;163.1471_208.1;173.1319_228.9;175.1111_457.9;201.1276_102.0;255.2105_99.9;257.2285_93.7;311.2962_206.0;351.2578_124.9;369.268_93.7;393.3476_83.3;395.3671_437.1;411.3598_520.3;412.3626_145.7;413.375_312.2;414.3731_102.0 58 93 1833 1833_CNP0096744 0.7681025859557101 1.0 InChI=1S/C29H48O2/c1-3-5-7-8-9-10-13-18-26(17-12-6-4-2)21-16-22-28(25-29(30)31)24-23-27-19-14-11-15-20-27/h10-11,13-15,19-20,26,28H,3-9,12,16-18,21-25H2,1-2H3,(H,30,31) 696.0;696.0;348.0;696.0;348.0;448.0;796.0;696.0;696.0;348.0;348.0;448.0;796.0;696.0;696.0;696.0;348.0;448.0;796.0;348.0;796.0;696.0;696.0;896.0;796.0;1572.0;348.0;896.0;896.0;696.0;696.0;896.0;896.0;796.0;896.0;696.0;696.0;896.0;896.0;708.0;696.0;808.0;1191.0;896.0;696.0;808.0;708.0;896.0;696.0;896.0;908.0;796.0;1103.0;1203.0;360.0;460.0;743.0;843.0 2 41.0391:[C]([C])=[C];55.054:[C]([C])[C]=[C];57.0698:[C]([C])[C][C];69.0702:[C]([C])[C][C]=[C];71.0852:[C]([C])[C][C][C];79.0549:[c]1[c][c][c][c][c]1;81.0696:[C]([C])[C][C][C]=[C];82.0725:[C]([C])[C][C][C]=[C];83.0856:[C]([C])[C][C][C]=[C];85.1014:[C]([C])[C][C][C][C];91.0533:[c]1[c][c][c]c([c]1)[C];93.0696:[c]1[c][c][c]c([c]1)[C];95.0855:[C]([C])[C][C][C][C]=[C];96.089:[C]([C])[C][C][C][C]=[C];97.1011:[C]([C])[C][C][C][C]=[C];101.0591:[C]([C])[C][C]C(=O)[O];105.0698:[c]1[c][c][c]c([c]1)[C][C];107.085:[c]1[c][c][c]c([c]1)[C][C];109.1007:[C]([C])[C][C][C][C]=[C][C];111.1176:[C]([C])[C][C][C][C][C]=[C];113.0593:[C]([C])[C]([C])[C]C(=O)[O];115.0755:[C]([C])[C]([C])[C]C(=O)[O];119.0851:[c]1[c][c][c]c([c]1)[C][C][C];121.0996:[c]1[c][c][c]c([c]1)[C][C][C];123.1169:[C]([C])[C][C][C][C][C][C]=[C];125.0602:[C]([C][c][c])[C][C]C(=O)[O];125.1303:[C]([C])[C][C][C][C][C]=[C][C];126.0621:[C]([C])[C]([C][C])[C]C(=O)[O];129.0695:[c]1[c][c][c]c([c]1)[C][C][C][C];131.0854:[c]1[c][c][c]c([c]1)[C][C][C][C];133.1006:[c]1[c][c][c]c([c]1)[C][C][C][C];135.1172:[c]1[c][c][c]c([c]1)[C][C][C][C];136.12:[C]([C])[C][C][C][C][C][C]=[C][C];137.1337:[C]([C])[C][C][C][C][C][C]=[C][C];143.0847:[c]1[c][c][c]c([c]1)[C][C][C]([C])[C];145.1001:[c]1[c][c][c]c([c]1)[C][C][C]([C])[C];147.1168:[c]1[c][c][c]c([c]1)[C][C][C][C][C];149.1331:[c]1[c][c][c]c([c]1)[C][C][C][C][C];157.1009:[c]1[c][c][c]c([c]1)[C][C][C]([C][C])[C];159.0791:[c]1[c][c][c]c([c]1)[C][C][C][C][C]=O;159.1165:[c]1[c][c][c]c([c]1)[C][C][C]([C][C])[C];161.0962:[c]1[c][c][c]c([c]1)[C][C][C][C][C]=O;163.1108:[c]1[c][c][c]c([c]1)[C][C][C][C][C][O];163.1471:[c]1[c][c][c]c([c]1)[C][C][C][C][C][C];173.1319:[c]1[c][c][c]c([c]1)[C][C][C]([C][C][C])[C];175.1111:[c]1[c][c][c]c([c]1)[C][C][C]([C])[C][C]=O;201.1276:[c]1[c][c][c]c([c]1)[C][C][C]([C][C][C])[C][C]=O;255.2105:[C]([C])[C][C][C][C][C][C][C][C]([C][C]c1[c][c][c][c][c]1)[C];257.2285:[C]([C])[C][C][C][C][C][C][C][C]([C][C]c1[c][c][c][c][c]1)[C];311.2962:[C]([C])[C][C][C][C]([C][C]=[C][C][C][C][C][C])[C][C][C][C][C]C(=O)[O];351.2578:[C]([C])[C][C][C][C]([C][C]=[C][C][C])[C][C][C][C]([C][C]c1[c][c][c][c][c]1)[C][C]=O;369.268:[C]([C])[C][C][C][C]=[C][C][C]([C][C])[C][C][C][C]([C][C]c1[c][c][c][c][c]1)[C]C(=O)[O];393.3476:[C]([C])[C][C][C][C][C]=[C][C][C]([C][C][C][C][C])[C][C][C][C]([C][C]c1[c][c][c][c][c]1)[C][C];395.3671:[C]([C])[C][C][C][C][C]=[C][C][C]([C][C][C][C][C])[C][C][C][C]([C][C]c1[c][c][c][c][c]1)[C][C];411.3598:[C]([C])[C][C][C][C][C]=[C][C][C]([C][C][C][C][C])[C][C][C][C]([C][C]c1[c][c][c][c][c]1)[C][C]=O;412.3626:[C]([C])[C][C][C][C][C]=[C][C][C]([C][C][C][C][C])[C][C][C][C]([C][C]c1[c][c][c][c][c]1)[C][C]=O;413.375:[C]([C])[C][C][C][C][C]=[C][C][C]([C][C][C][C][C])[C][C][C][C]([C][C]c1[c][c][c][c][c]1)[C][C][O];414.3731:[C]([C])[C][C][C][C][C]=[C][C][C]([C][C][C][C][C])[C][C][C][C]([C][C]c1[c][c][c][c][c]1)[C][C][O] 428.365430776 CNP0396124 C29H48O2 41.0391:[C3H4]+H+;55.054:[C4H6]+H+;57.0698:[C4H9]+;69.0702:[C5H8]+H+;71.0852:[C5H11]+;79.0549:[C6H5+H]+H+;81.0696:[C6H10-H]+;82.0725:[C6H10]+;83.0856:[C6H10]+H+;85.1014:[C6H13]+;91.0533:[C7H7]+;93.0696:[C7H7+H]+H+;95.0855:[C7H12-H]+;96.089:[C7H12]+;97.1011:[C7H12]+H+;101.0591:[C5H8O2]+H+;105.0698:[C8H9]+;107.085:[C8H9+H]+H+;109.1007:[C8H14-H]+;111.1176:[C8H15]+;113.0593:[C6H10O2-H]+;115.0755:[C6H10O2]+H+;119.0851:[C9H10]+H+;121.0996:[C9H10+2H]+H+;123.1169:[C9H16-H]+;125.0602:[C7H9O2]+;125.1303:[C9H17]+;126.0621:[C7H12O2-2H]+;129.0695:[C10H11-2H]+;131.0854:[C10H11]+;133.1006:[C10H12]+H+;135.1172:[C10H12+2H]+H+;136.12:[C10H18-2H]+;137.1337:[C10H18-H]+;143.0847:[C11H13-2H]+;145.1001:[C11H13]+;147.1168:[C11H14]+H+;149.1331:[C11H14+2H]+H+;157.1009:[C12H15-2H]+;159.0791:[C11H11O]+;159.1165:[C12H15]+;161.0962:[C11H11O+H]+H+;163.1108:[C11H13O+H]+H+;163.1471:[C12H16+2H]+H+;173.1319:[C13H17]+;175.1111:[C12H13O+H]+H+;201.1276:[C14H17O]+;255.2105:[C19H29-2H]+;257.2285:[C19H29]+;311.2962:[C20H36O2+2H]+H+;351.2578:[C25H37O-2H]+;369.268:[C25H38O2-H]+;393.3476:[C29H45]+;395.3671:[C29H45+H]+H+;411.3598:[C29H46O]+H+;412.3626:[C29H46O+H]+H+;413.375:[C29H48O]+H+;414.3731:[C29H48O+H]+H+ UHFFFAOYSA DPCMRUOYQHDDMC 988.0115663629676 41.0391_122.8;55.054_129.0;57.0698_139.4;69.0702_160.3;71.0852_164.4;79.0549_174.8;81.0696_874.1;82.0725_83.3;83.0856_104.1;85.1014_228.9;91.0533_179.0;93.0696_541.1;95.0855_999.0;96.089_91.6;97.1011_333.0;101.0591_147.8;105.0698_707.6;107.085_582.8;109.1007_603.6;111.1176_291.4;113.0593_89.5;115.0755_137.4;119.0851_160.3;121.0996_416.2;123.1169_291.4;125.0602_124.9;125.1303_131.1;126.0621_83.3;129.0695_141.5;131.0854_228.9;133.1006_374.6;135.1172_312.2;136.12_145.7;137.1337_102.0;143.0847_145.7;145.1001_374.6;147.1168_333.0;149.1331_270.6;157.1009_249.7;159.0791_145.7;159.1165_478.7;161.0962_116.5;163.1108_249.7;163.1471_208.1;173.1319_228.9;175.1111_457.9;201.1276_102.0;255.2105_99.9;257.2285_93.7;311.2962_206.0;351.2578_124.9;369.268_93.7;393.3476_83.3;395.3671_437.1;411.3598_520.3;412.3626_145.7;413.375_312.2;414.3731_102.0 58 93 1833 1833_CNP0396124 0.7681025859557101 0.9643156177323317 InChI=1S/C29H48O2/c1-19(2)8-7-9-20(3)22-11-12-23-21-10-13-25-28(5,24(21)14-16-27(22,23)4)17-15-26(31)29(25,6)18-30/h18-20,22-23,25-26,31H,7-17H2,1-6H3 796.0;796.0;348.0;796.0;348.0;1244.0;1044.0;1044.0;1044.0;1044.0;348.0;1492.0;1244.0;1044.0;896.0;1056.0;796.0;696.0;1492.0;1244.0;1656.0;1044.0;1492.0;1044.0;796.0;696.0;1492.0;1244.0;1244.0;1044.0;1044.0;796.0;1492.0;1244.0;1044.0;1156.0;1144.0;1144.0;1044.0;1244.0;1044.0;1156.0;1144.0;1244.0;1492.0;1156.0;1144.0;1244.0;1244.0;1592.0;1156.0;1044.0;1056.0;1392.0;1244.0;1044.0;1044.0;1044.0;908.0;796.0;1203.0;1103.0;360.0;460.0;743.0;843.0 2 41.0391:[C]([C])[C];55.054:[C]([C])[C][C];57.0698:[C]([C])([C])[C];69.0702:[C]([C][C])[C][C];71.0852:[C]([C])[C]([C])[C];79.0549:[C]1[C][C][C]([C])[C]1;81.0696:[C]1[C][C][C]([C])[C]1;82.0725:[C]1[C][C][C]([C])[C]1;83.0856:[C]([C])[C]([C])[C][C];85.0665:[C][C][C]([C][C])[O];85.1014:[C]([C][C])[C]([C])[C];91.0533:[C]1[C][C]=[C][C]([C])[C]1;93.0696:[C]1[C][C]C([C])([C])[C]1;95.0855:[C]1[C][C]C([C])([C])[C]1;96.089:[C]([C][C][C][C])[C][C];97.0643:[C][C][C][C]([C])[C]=O;97.1011:[C]([C][C][C][C])[C][C];101.0591:[C]([C])([C]([C])[C]=O)[O];105.0698:[C]1[C][C]=C([C])[C]([C])[C]1;107.085:[C]1[C][C]([C][C])[C]([C])[C]1;109.0642:[C]([C][C])[C][C]([C])[C]=O;109.1007:[C]1[C][C]([C][C])[C]([C])[C]1;111.0799:[C]([C][C][O])[C]([C])[C][C];111.1176:[C]([C][C][C]([C])[C])[C][C];113.0593:[C][C][C]([C]([C])[C]=O)[O];115.0755:[C][C][C]([C]([C])[C]=O)[O];119.0851:[C]1[C][C]=[C]C([C])([C][C])[C]1;121.0996:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;123.0801:[C]1[C][C]([C]([C])[C][C]1[C])[O];123.1169:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;125.0957:[C]1[C][C]([C]([C])[C][C]1[C])[O];125.1303:[C]([C][C][C]([C])[C])[C]([C])[C];126.0621:[C]([C])C([C])([C]=O)[C]([C])[O];131.0854:[C]1[C][C]C2([C])[C][C][C]=[C][C]12;133.1006:[C]1[C][C]C2([C])[C][C][C]=[C][C]12;135.0817:[C]1[C][C]C([C])([C]=O)[C][C]1[C];135.1172:[C]1[C][C]C2([C])[C][C][C]=[C][C]12;136.12:[C]([C])[C]([C])[C]1[C][C][C][C]1[C];137.1337:[C]([C])[C]([C])[C]1[C][C][C][C]1[C];145.1001:[C]1[C][C]C2([C])[C][C][C]=C([C])[C]12;147.1168:[C]1[C][C]C2([C])[C][C][C]=C([C])[C]12;149.0965:[C]1[C][C]C([C])([C]=O)[C]([C])[C]1[C];149.1331:[C]1[C][C]C2([C])[C][C][C]=C([C])[C]12;159.1165:[C]1[C][C]([C][C])C2([C])[C][C][C]=[C][C]12;161.0962:[C]1[C][C]=C([C])[C]([C])[C]1[C]([C])[C]=O;163.1108:[C]([C])[C]1[C]([C])[C][C][C]C1([C])[C]=O;163.1471:[C]1[C][C]([C][C])C2([C])[C][C][C]=[C][C]12;173.1319:[C]1[C][C]([C]([C])[C])C2([C])[C][C][C]=[C][C]12;175.1111:[C]1[C][C]=[C]C2([C])[C][C][C]([C]([C])[C]12)[O];186.1367:[C]([C])[C]1C=2[C][C][C][C]([C])C2[C][C][C]1[C];201.1276:[C]1[C][C]=C([C])C2([C])[C][C][C]C([C])([C]=O)[C]12;201.1648:[C]1[C][C]C2([C])[C][C]C3=C([C][C][C][C]3[C])[C]12;217.158:[C]1[C][C]=C([C][C])C2([C])[C][C][C]C([C])([C]=O)[C]12;230.1644:[C]1[C]C=2[C]([C])[C]([C])[C][C]C2[C]([C])[C]1[C]([C])[C]=O;255.2105:[C]([C])[C]([C])[C]1[C][C][C]2C=3[C][C][C][C]([C])C3[C][C]C12[C];257.1874:[C]1[C][C]C2([C])[C][C]C3=C([C][C][C]([C]3[C])[C]([C])[C]=O)[C]12;257.2285:[C]([C])[C]([C])[C]1[C][C][C]2C=3[C][C][C][C]([C])C3[C][C]C12[C];272.2071:[C]1[C][C]C2([C])[C][C]C3=C([C][C][C](C3([C])[C])[C]([C])[C]=O)[C]12;351.2578:[C]([C])[C]([C])[C]1[C][C][C]2C=3[C][C][C]4C([C])([C][C][C]C4([C])[C]=O)C3[C][C]C12[C];369.268:[C][C][C][C][C]1[C][C][C]2C=3[C][C][C]4C([C])([C][C][C](C4([C])[C]=O)[O])C3[C][C]C12[C];393.3476:[C]([C][C][C]([C])[C]1[C][C][C]2C=3[C][C][C]4C([C])([C][C][C]C4([C])[C])C3[C][C]C12[C])[C]([C])[C];395.3671:[C]([C][C][C]([C])[C]1[C][C][C]2C=3[C][C][C]4C([C])([C][C][C]C4([C])[C])C3[C][C]C12[C])[C]([C])[C];411.3598:[C]([C][C][C]([C])[C]1[C][C][C]2C=3[C][C][C]4C([C])([C][C][C]C4([C])[C]=O)C3[C][C]C12[C])[C]([C])[C];412.3626:[C]([C][C][C]([C])[C]1[C][C][C]2C=3[C][C][C]4C([C])([C][C][C]C4([C])[C]=O)C3[C][C]C12[C])[C]([C])[C];413.375:[C]([C][C][C]([C])[C]1[C][C][C]2C=3[C][C][C]4C([C])([C][C][C](C4([C])[C])[O])C3[C][C]C12[C])[C]([C])[C];414.3731:[C]([C][C][C]([C])[C]1[C][C][C]2C=3[C][C][C]4C([C])([C][C][C](C4([C])[C])[O])C3[C][C]C12[C])[C]([C])[C] 428.365430776 CNP0042939 C29H48O2 41.0391:[C3H6-H]+;55.054:[C4H8-H]+;57.0698:[C4H9]+;69.0702:[C5H10-H]+;71.0852:[C5H11]+;79.0549:[C6H9-2H]+;81.0696:[C6H9]+;82.0725:[C6H9]+H+;83.0856:[C6H11]+;85.0665:[C5H9O]+;85.1014:[C6H13]+;91.0533:[C7H8-H]+;93.0696:[C7H11-2H]+;95.0855:[C7H11]+;96.089:[C7H14-2H]+;97.0643:[C6H8O]+H+;97.1011:[C7H14-H]+;101.0591:[C5H8O2]+H+;105.0698:[C8H10-H]+;107.085:[C8H13-2H]+;109.0642:[C7H9O]+;109.1007:[C8H13]+;111.0799:[C7H12O-H]+;111.1176:[C8H15]+;113.0593:[C6H10O2-H]+;115.0755:[C6H10O2]+H+;119.0851:[C9H12-H]+;121.0996:[C9H15-2H]+;123.0801:[C8H13O-2H]+;123.1169:[C9H15]+;125.0957:[C8H13O]+;125.1303:[C9H18-H]+;126.0621:[C7H11O2-H]+;131.0854:[C10H13-2H]+;133.1006:[C10H13]+;135.0817:[C9H12O-H]+;135.1172:[C10H13+H]+H+;136.12:[C10H17-H]+;137.1337:[C10H17]+;145.1001:[C11H15-2H]+;147.1168:[C11H15]+;149.0965:[C10H14O-H]+;149.1331:[C11H15+H]+H+;159.1165:[C12H17-2H]+;161.0962:[C11H14O-H]+;163.1108:[C11H16O-H]+;163.1471:[C12H17+H]+H+;173.1319:[C13H19-2H]+;175.1111:[C12H17O-2H]+;186.1367:[C14H20-2H]+;201.1276:[C14H18O-H]+;201.1648:[C15H21]+;217.158:[C15H20O]+H+;230.1644:[C16H22O]+;255.2105:[C19H29-2H]+;257.1874:[C18H25O]+;257.2285:[C19H29]+;272.2071:[C19H27O]+H+;351.2578:[C25H37O-2H]+;369.268:[C25H38O2-H]+;393.3476:[C29H46-H]+;395.3671:[C29H46]+H+;411.3598:[C29H46O]+H+;412.3626:[C29H46O+H]+H+;413.375:[C29H48O]+H+;414.3731:[C29H48O+H]+H+ UHFFFAOYSA WWTBBRMTEFBUND 952.7549839439936 41.0391_122.8;55.054_129.0;57.0698_139.4;69.0702_160.3;71.0852_164.4;79.0549_174.8;81.0696_874.1;82.0725_83.3;83.0856_104.1;85.0665_87.4;85.1014_228.9;91.0533_179.0;93.0696_541.1;95.0855_999.0;96.089_91.6;97.0643_181.1;97.1011_333.0;101.0591_147.8;105.0698_707.6;107.085_582.8;109.0642_95.7;109.1007_603.6;111.0799_141.5;111.1176_291.4;113.0593_89.5;115.0755_137.4;119.0851_160.3;121.0996_416.2;123.0801_135.3;123.1169_291.4;125.0957_228.9;125.1303_131.1;126.0621_83.3;131.0854_228.9;133.1006_374.6;135.0817_249.7;135.1172_312.2;136.12_145.7;137.1337_102.0;145.1001_374.6;147.1168_333.0;149.0965_204.0;149.1331_270.6;159.1165_478.7;161.0962_116.5;163.1108_249.7;163.1471_208.1;173.1319_228.9;175.1111_457.9;186.1367_91.6;201.1276_102.0;201.1648_118.6;217.158_95.7;230.1644_89.5;255.2105_99.9;257.1874_133.2;257.2285_93.7;272.2071_85.3;351.2578_124.9;369.268_93.7;393.3476_83.3;395.3671_437.1;411.3598_520.3;412.3626_145.7;413.375_312.2;414.3731_102.0 66 93 1833 1833_CNP0042939 0.9628217922378773 0.964048856916859 InChI=1S/C29H48O2/c1-19(2)8-7-9-20(3)22-11-12-23-21-10-13-25-28(5,24(21)14-16-27(22,23)4)17-15-26(31)29(25,6)18-30/h10,18-20,22-26,31H,7-9,11-17H2,1-6H3 796.0;796.0;348.0;796.0;348.0;1244.0;1044.0;1044.0;1044.0;1044.0;348.0;1492.0;1244.0;1044.0;896.0;1056.0;796.0;696.0;1492.0;1492.0;1244.0;1392.0;1044.0;1492.0;1044.0;796.0;696.0;1492.0;1244.0;1244.0;1044.0;1756.0;1044.0;796.0;1492.0;1408.0;1156.0;1244.0;1144.0;1044.0;1244.0;1044.0;1156.0;1144.0;1244.0;1492.0;1320.0;1144.0;1244.0;1244.0;1592.0;1156.0;1044.0;1056.0;1392.0;1244.0;1044.0;1044.0;1044.0;908.0;796.0;1203.0;1103.0;360.0;460.0;743.0;843.0 2 41.0391:[C]([C])[C];55.054:[C]([C])[C][C];57.0698:[C]([C])([C])[C];69.0702:[C]([C][C])[C][C];71.0852:[C]([C])[C]([C])[C];79.0549:[C]1[C][C][C]([C])[C]1;81.0696:[C]1[C][C][C]([C])[C]1;82.0725:[C]1[C][C][C]([C])[C]1;83.0856:[C]([C])[C]([C])[C][C];85.0665:[C][C][C]([C][C])[O];85.1014:[C]([C][C])[C]([C])[C];91.0533:[C]1[C]=[C][C][C]([C])[C]1;93.0696:[C]1[C][C]C([C])([C])[C]1;95.0855:[C]1[C][C]C([C])([C])[C]1;96.089:[C]([C][C][C][C])[C][C];97.0643:[C][C][C][C]([C])[C]=O;97.1011:[C]([C][C][C][C])[C][C];101.0591:[C]([C])([C]([C])[C]=O)[O];105.0698:[C]1[C]=[C][C]([C])[C]([C])[C]1;107.0494:[C]([C]=[C])[C][C]([C])[C]=O;107.085:[C]1[C][C]([C][C])[C]([C])[C]1;109.0642:[C]([C]=[C])[C][C]([C])[C]=O;109.1007:[C]1[C][C]([C][C])[C]([C])[C]1;111.0799:[C]([C][C][O])[C]([C])[C][C];111.1176:[C]([C][C][C]([C])[C])[C][C];113.0593:[C][C][C]([C]([C])[C]=O)[O];115.0755:[C][C][C]([C]([C])[C]=O)[O];119.0851:[C]1[C]=[C][C]C([C])([C][C])[C]1;121.0996:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;123.0801:[C]1[C][C]([C]([C])[C][C]1[C])[O];123.1169:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;125.0602:[C]([C])[C]C([C])([C]=O)[C][O];125.0957:[C]1[C][C]([C]([C])[C][C]1[C])[O];125.1303:[C]([C][C][C]([C])[C])[C]([C])[C];126.0621:[C]([C])C([C])([C]=O)[C]([C])[O];133.1006:[C]1[C][C]C2([C])[C][C][C][C][C]12;135.0817:[C]1[C][C]C([C])([C]=O)[C][C]1[C];135.1172:[C]([C])[C]([C])[C]1[C][C][C][C]1[C];136.12:[C]([C])[C]([C])[C]1[C][C][C][C]1[C];137.1337:[C]([C])[C]([C])[C]1[C][C][C][C]1[C];145.1001:[C]1[C][C]C2([C])[C][C][C]C(=[C])[C]12;147.1168:[C]1[C][C]C2([C])[C][C][C]C(=[C])[C]12;149.0965:[C]1[C][C]C([C])([C]=O)[C]([C])[C]1[C];149.1331:[C]1[C][C]C2([C])[C][C][C]C(=[C])[C]12;159.1165:[C]1[C][C]C2([C])[C][C][C]C(=[C][C])[C]12;161.0962:[C]1[C]=[C][C]([C])[C]([C])[C]1[C]([C])[C]=O;163.1108:[C]([C])[C]1[C]([C])[C][C][C]C1([C])[C]=O;163.1471:[C]1[C][C]C2([C])[C][C][C]C(=[C][C])[C]12;173.1319:[C]1[C][C]([C][C])C2([C])[C][C][C]C(=[C])[C]12;175.1111:[C]1[C]=[C][C]C2([C])[C][C][C]([C]([C])[C]12)[O];186.1367:[C]([C])[C]1C2=[C][C][C][C]([C])[C]2[C][C][C]1[C];201.1276:[C]1[C]=[C][C]([C])C2([C])[C][C][C]C([C])([C]=O)[C]12;201.1648:[C]1[C][C]C2([C])[C][C][C]3C(=[C][C][C][C]3[C])[C]12;217.158:[C]1[C]=[C][C]([C][C])C2([C])[C][C][C]C([C])([C]=O)[C]12;230.1644:[C]1[C]=C2[C]([C])[C]([C])[C][C][C]2[C]([C])[C]1[C]([C])[C]=O;255.2105:[C]([C])[C]([C])[C]1[C][C][C]2C3=[C][C][C][C]([C])[C]3[C][C]C12[C];257.1874:[C]1[C][C]C2([C])[C][C][C]3C(=[C][C][C]([C]3[C])[C]([C])[C]=O)[C]12;257.2285:[C]([C])[C]([C])[C]1[C][C][C]2C3=[C][C][C][C]([C])[C]3[C][C]C12[C];272.2071:[C]1[C][C]C2([C])[C][C][C]3C(=[C][C][C](C3([C])[C])[C]([C])[C]=O)[C]12;351.2578:[C]([C])[C]([C])[C]1[C][C][C]2C3=[C][C][C]4C([C])([C][C][C]C4([C])[C]=O)[C]3[C][C]C12[C];369.268:[C][C][C][C][C]1[C][C][C]2C3=[C][C][C]4C([C])([C][C][C](C4([C])[C]=O)[O])[C]3[C][C]C12[C];393.3476:[C]([C][C][C]([C])[C]1[C][C][C]2C3=[C][C][C]4C([C])([C][C][C]C4([C])[C])[C]3[C][C]C12[C])[C]([C])[C];395.3671:[C]([C][C][C]([C])[C]1[C][C][C]2C3=[C][C][C]4C([C])([C][C][C]C4([C])[C])[C]3[C][C]C12[C])[C]([C])[C];411.3598:[C]([C][C][C]([C])[C]1[C][C][C]2C3=[C][C][C]4C([C])([C][C][C]C4([C])[C]=O)[C]3[C][C]C12[C])[C]([C])[C];412.3626:[C]([C][C][C]([C])[C]1[C][C][C]2C3=[C][C][C]4C([C])([C][C][C]C4([C])[C]=O)[C]3[C][C]C12[C])[C]([C])[C];413.375:[C]([C][C][C]([C])[C]1[C][C][C]2C3=[C][C][C]4C([C])([C][C][C](C4([C])[C])[O])[C]3[C][C]C12[C])[C]([C])[C];414.3731:[C]([C][C][C]([C])[C]1[C][C][C]2C3=[C][C][C]4C([C])([C][C][C](C4([C])[C])[O])[C]3[C][C]C12[C])[C]([C])[C] 428.365430776 CNP0221760 C29H48O2 41.0391:[C3H6-H]+;55.054:[C4H8-H]+;57.0698:[C4H9]+;69.0702:[C5H10-H]+;71.0852:[C5H11]+;79.0549:[C6H9-2H]+;81.0696:[C6H9]+;82.0725:[C6H9]+H+;83.0856:[C6H11]+;85.0665:[C5H9O]+;85.1014:[C6H13]+;91.0533:[C7H8-H]+;93.0696:[C7H11-2H]+;95.0855:[C7H11]+;96.089:[C7H14-2H]+;97.0643:[C6H8O]+H+;97.1011:[C7H14-H]+;101.0591:[C5H8O2]+H+;105.0698:[C8H10-H]+;107.0494:[C7H8O-H]+;107.085:[C8H13-2H]+;109.0642:[C7H8O]+H+;109.1007:[C8H13]+;111.0799:[C7H12O-H]+;111.1176:[C8H15]+;113.0593:[C6H10O2-H]+;115.0755:[C6H10O2]+H+;119.0851:[C9H12-H]+;121.0996:[C9H15-2H]+;123.0801:[C8H13O-2H]+;123.1169:[C9H15]+;125.0602:[C7H10O2-H]+;125.0957:[C8H13O]+;125.1303:[C9H18-H]+;126.0621:[C7H11O2-H]+;133.1006:[C10H14-H]+;135.0817:[C9H12O-H]+;135.1172:[C10H17-2H]+;136.12:[C10H17-H]+;137.1337:[C10H17]+;145.1001:[C11H15-2H]+;147.1168:[C11H15]+;149.0965:[C10H14O-H]+;149.1331:[C11H15+H]+H+;159.1165:[C12H17-2H]+;161.0962:[C11H14O-H]+;163.1108:[C11H15O]+;163.1471:[C12H17+H]+H+;173.1319:[C13H19-2H]+;175.1111:[C12H17O-2H]+;186.1367:[C14H20-2H]+;201.1276:[C14H18O-H]+;201.1648:[C15H21]+;217.158:[C15H20O]+H+;230.1644:[C16H22O]+;255.2105:[C19H29-2H]+;257.1874:[C18H25O]+;257.2285:[C19H29]+;272.2071:[C19H27O]+H+;351.2578:[C25H37O-2H]+;369.268:[C25H38O2-H]+;393.3476:[C29H46-H]+;395.3671:[C29H46]+H+;411.3598:[C29H46O]+H+;412.3626:[C29H46O+H]+H+;413.375:[C29H48O]+H+;414.3731:[C29H48O+H]+H+ UHFFFAOYSA HCOOTBJPHHNRCV 952.4914211728544 41.0391_122.8;55.054_129.0;57.0698_139.4;69.0702_160.3;71.0852_164.4;79.0549_174.8;81.0696_874.1;82.0725_83.3;83.0856_104.1;85.0665_87.4;85.1014_228.9;91.0533_179.0;93.0696_541.1;95.0855_999.0;96.089_91.6;97.0643_181.1;97.1011_333.0;101.0591_147.8;105.0698_707.6;107.0494_291.4;107.085_582.8;109.0642_95.7;109.1007_603.6;111.0799_141.5;111.1176_291.4;113.0593_89.5;115.0755_137.4;119.0851_160.3;121.0996_416.2;123.0801_135.3;123.1169_291.4;125.0602_124.9;125.0957_228.9;125.1303_131.1;126.0621_83.3;133.1006_374.6;135.0817_249.7;135.1172_312.2;136.12_145.7;137.1337_102.0;145.1001_374.6;147.1168_333.0;149.0965_204.0;149.1331_270.6;159.1165_478.7;161.0962_116.5;163.1108_249.7;163.1471_208.1;173.1319_228.9;175.1111_457.9;186.1367_91.6;201.1276_102.0;201.1648_118.6;217.158_95.7;230.1644_89.5;255.2105_99.9;257.1874_133.2;257.2285_93.7;272.2071_85.3;351.2578_124.9;369.268_93.7;393.3476_83.3;395.3671_437.1;411.3598_520.3;412.3626_145.7;413.375_312.2;414.3731_102.0 67 93 1833 1833_CNP0221760 0.9807939392488811 0.9531368793160936 InChI=1S/C29H48O2/c1-7-20(18(2)3)16-27(31)19(4)24-10-11-25-23-9-8-21-17-22(30)12-14-28(21,5)26(23)13-15-29(24,25)6/h17-20,23-27,31H,7-16H2,1-6H3 796.0;796.0;696.0;796.0;696.0;1244.0;1044.0;896.0;796.0;796.0;348.0;1539.0;1244.0;1044.0;1044.0;1244.0;1144.0;1539.0;796.0;1244.0;696.0;808.0;1244.0;708.0;1492.0;796.0;1244.0;696.0;1044.0;1244.0;1144.0;1244.0;796.0;1044.0;1044.0;908.0;1539.0;1244.0;1144.0;1044.0;1244.0;1539.0;796.0;696.0;1044.0;1539.0;796.0;1592.0;1492.0;1408.0;1144.0;696.0;1091.0;696.0;1044.0;348.0;796.0;1203.0;1103.0;360.0;460.0;743.0;843.0 2 41.0391:[C]([C])[C];55.054:[C]([C])([C])[C];57.0698:[C]([C])([C])[C];69.0702:[C]([C])([C])[C][C];71.0852:[C]([C])([C])[C][C];79.0549:[C]1[C][C][C]([C])[C]1;81.0696:[C]1[C][C][C]([C])[C]1;82.0725:[C]([C])([C])[C]([C])[C];83.0856:[C]([C])([C])[C]([C])[C];85.0665:[C]([C])[C][C][C][O];85.1014:[C]([C])[C][C]([C])[C];91.0533:[C]1[C][C][C]=[C][C]1[C];93.0696:[C]1[C][C]C([C])([C])[C]1;95.0855:[C]1[C][C]C([C])([C])[C]1;96.089:[C]1[C][C]C([C])([C])[C]1;97.0643:[C]([C])([C][C])[C]([C])[O];97.1011:[C]1[C][C]C([C])([C])[C]1;105.0698:[C]1[C][C][C]=C([C])[C]1[C];107.0494:[C]1[C]C([C]=[C][C]1[C])=O;107.085:[C]1[C][C]C([C])([C][C])[C]1;109.0642:[C]1[C]C([C]=[C][C]1[C])=O;109.1007:[C]([C])[C]([C][C])[C]([C])[C];111.0799:[C][C][C][C]([C])[C]([C])[O];111.1176:[C]([C])[C]([C][C])[C]([C])[C];119.0851:[C]1[C]C(=[C])C([C])([C])[C][C]1;121.064:[C]1[C]C([C]=C([C])[C]1[C])=O;121.0996:[C]1[C][C]([C][C])C([C])([C])[C]1;123.0801:[C]1[C]C([C]=C([C])[C]1[C])=O;123.1169:[C]1[C][C]([C][C])C([C])([C])[C]1;125.0957:[C]([C])[C][C][C]([C]([C])[C])[O];125.1303:[C]1[C][C]([C][C])C([C])([C])[C]1;133.1006:[C]1[C][C]C2([C])[C][C][C][C][C]12;135.0817:[C][C]C1=[C]C([C][C][C]1[C])=O;135.1172:[C]1[C][C]C2([C])[C][C][C][C][C]12;136.12:[C]1[C][C]C2([C])[C][C][C][C][C]12;137.1337:[C]([C])[C]([C][C][C][C])[C]([C])[C];145.1001:[C]1[C]C2=[C][C][C][C]C2([C])[C][C]1;147.1168:[C]1[C][C]C2([C])[C][C][C][C]([C])[C]12;149.0965:[C]1[C]C2=[C]C([C][C][C]2[C][C]1)=O;149.1331:[C]1[C][C]C2([C])[C][C][C][C]([C])[C]12;159.0791:[C]1[C]C2=[C]C([C][C][C]2[C]([C])[C]1)=O;159.1165:[C]1[C]C2=[C][C][C][C]C2([C])[C]([C])[C]1;161.0962:[C]1[C]C2=[C]C([C][C]C2([C])[C][C]1)=O;163.1108:[C]1[C]C2=[C]C([C][C]C2([C])[C][C]1)=O;163.1471:[C]([C])[C]1[C]2[C][C][C]C2([C])[C][C][C]1;173.1319:[C]1[C]C2=[C][C][C][C]C2([C])[C]([C][C])[C]1;175.1111:[C]1[C]C2=[C]C([C][C]C2([C])[C]([C])[C]1)=O;186.1367:[C]1[C]C(=[C])C([C])([C])[C]2[C][C][C]([C])[C][C]12;201.1276:[C]1[C]C([C]=[C]C1([C])[C]2[C][C][C]([C])[C][C]2)=O;201.1648:[C]1[C][C][C]([C])[C]2[C][C]C3([C])[C][C][C][C]3[C]12;217.158:[C]1[C]C2=[C]C([C][C][C]2[C]3[C][C][C]([C])[C][C]13)=O;230.1644:[C]1[C]C2=[C]C([C][C]C2([C])[C]3[C][C][C]([C])[C][C]13)=O;255.2105:[C]1[C]C2=[C][C][C][C]C2([C])[C]3[C][C]C4([C])[C][C][C][C]4[C]13;257.1874:[C]1[C]C2=[C]C([C][C][C]2[C]3[C][C]C4([C])[C][C][C][C]4[C]13)=O;257.2285:[C]1[C]C(=[C])C([C])([C])[C]2[C][C]C3([C])[C]([C][C][C]3[C]12)[C][C];272.2071:[C]1[C]C2=[C]C([C][C]C2([C])[C]3[C][C]C4([C])[C][C][C][C]4[C]13)=O;369.268:[C]1[C]C2=[C]C([C][C]C2([C])[C]3[C][C]C4([C])[C]([C][C][C]4[C]13)[C]([C])[C]([C][C][C])[O])=O;393.3476:[C]([C])[C]([C][C][C]([C])[C]1[C][C][C]2[C]3[C][C]C4=[C][C][C][C]C4([C])[C]3[C][C]C12[C])[C]([C])[C];395.3671:[C]([C])[C]([C][C][C]([C])[C]1[C][C][C]2[C]3[C][C]C4=[C][C][C][C]C4([C])[C]3[C][C]C12[C])[C]([C])[C];411.3598:[C]([C])[C]([C][C][C]([C])[C]1[C][C][C]2[C]3[C][C]C4=[C]C([C][C]C4([C])[C]3[C][C]C12[C])=O)[C]([C])[C];412.3626:[C]([C])[C]([C][C][C]([C])[C]1[C][C][C]2[C]3[C][C]C4=[C]C([C][C]C4([C])[C]3[C][C]C12[C])=O)[C]([C])[C];413.375:[C]([C])[C]([C][C]([C]([C])[C]1[C][C][C]2[C]3[C][C]C4=[C][C][C][C]C4([C])[C]3[C][C]C12[C])[O])[C]([C])[C];414.3731:[C]([C])[C]([C][C]([C]([C])[C]1[C][C][C]2[C]3[C][C]C4=[C][C][C][C]C4([C])[C]3[C][C]C12[C])[O])[C]([C])[C] 428.365430776 CNP0249279 C29H48O2 41.0391:[C3H6-H]+;55.054:[C4H8-H]+;57.0698:[C4H8]+H+;69.0702:[C5H10-H]+;71.0852:[C5H10]+H+;79.0549:[C6H9-2H]+;81.0696:[C6H9]+;82.0725:[C6H12-2H]+;83.0856:[C6H12-H]+;85.0665:[C5H10O-H]+;85.1014:[C6H13]+;91.0533:[C7H8-H]+;93.0696:[C7H11-2H]+;95.0855:[C7H11]+;96.089:[C7H11]+H+;97.0643:[C6H11O-2H]+;97.1011:[C7H11+H]+H+;105.0698:[C8H10-H]+;107.0494:[C7H8O-H]+;107.085:[C8H13-2H]+;109.0642:[C7H8O]+H+;109.1007:[C8H14-H]+;111.0799:[C7H13O-2H]+;111.1176:[C8H14]+H+;119.0851:[C9H12-H]+;121.064:[C8H10O-H]+;121.0996:[C9H15-2H]+;123.0801:[C8H10O]+H+;123.1169:[C9H15]+;125.0957:[C8H15O-2H]+;125.1303:[C9H15+H]+H+;133.1006:[C10H15-2H]+;135.0817:[C9H12O-H]+;135.1172:[C10H15]+;136.12:[C10H15]+H+;137.1337:[C10H19-2H]+;145.1001:[C11H14-H]+;147.1168:[C11H17-2H]+;149.0965:[C10H11O+H]+H+;149.1331:[C11H17]+;159.0791:[C11H13O-2H]+;159.1165:[C12H16-H]+;161.0962:[C11H14O-H]+;163.1108:[C11H14O]+H+;163.1471:[C12H19]+;173.1319:[C13H18-H]+;175.1111:[C12H16O-H]+;186.1367:[C14H20-2H]+;201.1276:[C14H18O-H]+;201.1648:[C15H22-H]+;217.158:[C15H19O+H]+H+;230.1644:[C16H22O]+;255.2105:[C19H27]+;257.1874:[C18H24O]+H+;257.2285:[C19H29]+;272.2071:[C19H27O]+H+;369.268:[C25H38O2-H]+;393.3476:[C29H46-H]+;395.3671:[C29H46]+H+;411.3598:[C29H46O]+H+;412.3626:[C29H46O+H]+H+;413.375:[C29H48O]+H+;414.3731:[C29H48O+H]+H+ UHFFFAOYSA LXRLKMAYPPIRJM 941.7102610914044 41.0391_122.8;55.054_129.0;57.0698_139.4;69.0702_160.3;71.0852_164.4;79.0549_174.8;81.0696_874.1;82.0725_83.3;83.0856_104.1;85.0665_87.4;85.1014_228.9;91.0533_179.0;93.0696_541.1;95.0855_999.0;96.089_91.6;97.0643_181.1;97.1011_333.0;105.0698_707.6;107.0494_291.4;107.085_582.8;109.0642_95.7;109.1007_603.6;111.0799_141.5;111.1176_291.4;119.0851_160.3;121.064_179.0;121.0996_416.2;123.0801_135.3;123.1169_291.4;125.0957_228.9;125.1303_131.1;133.1006_374.6;135.0817_249.7;135.1172_312.2;136.12_145.7;137.1337_102.0;145.1001_374.6;147.1168_333.0;149.0965_204.0;149.1331_270.6;159.0791_145.7;159.1165_478.7;161.0962_116.5;163.1108_249.7;163.1471_208.1;173.1319_228.9;175.1111_457.9;186.1367_91.6;201.1276_102.0;201.1648_118.6;217.158_95.7;230.1644_89.5;255.2105_99.9;257.1874_133.2;257.2285_93.7;272.2071_85.3;369.268_93.7;393.3476_83.3;395.3671_437.1;411.3598_520.3;412.3626_145.7;413.375_312.2;414.3731_102.0 63 93 1833 1833_CNP0249279 0.942667448313817 0.9525602876737328 InChI=1S/C29H48O2/c1-7-29(31,19(2)3)17-12-20(4)24-10-11-25-23-9-8-21-18-22(30)13-15-27(21,5)26(23)14-16-28(24,25)6/h18-20,23-26,31H,7-17H2,1-6H3 796.0;796.0;696.0;1044.0;1144.0;1244.0;908.0;808.0;708.0;796.0;808.0;1539.0;1244.0;908.0;808.0;1392.0;708.0;1539.0;796.0;1244.0;696.0;908.0;1392.0;708.0;1492.0;796.0;1244.0;696.0;1044.0;1244.0;1144.0;1244.0;796.0;1044.0;1044.0;908.0;1539.0;1244.0;1144.0;1044.0;1244.0;1539.0;796.0;696.0;1044.0;1539.0;796.0;1592.0;1492.0;1408.0;1144.0;696.0;1091.0;696.0;1044.0;348.0;796.0;1203.0;1103.0;360.0;460.0;743.0;843.0 2 41.0391:[C]([C])[C];55.054:[C][C][C][C];57.0698:[C][C][C][C];69.0702:[C][C][C][C][C];71.0852:[C][C][C][C][C];79.0549:[C]1[C][C][C]([C])[C]1;81.0696:[C]([C])[C][C]([C])[C];82.0725:[C]([C])[C][C]([C])[C];83.0856:[C]([C])[C][C]([C])[C];85.0665:[C]([C])([C])[C]([C])[O];85.1014:[C]([C])[C][C]([C])[C];91.0533:[C]1[C][C][C]=[C][C]1[C];93.0696:[C]1[C][C]C([C])([C])[C]1;95.0855:[C]([C])[C]([C])[C]([C])[C];96.089:[C]([C])[C]([C])[C]([C])[C];97.0643:[C]([C][C]=O)[C]([C])[C];97.1011:[C]([C])[C]([C])[C]([C])[C];105.0698:[C]1[C][C][C]=C([C])[C]1[C];107.0494:[C]1[C]C([C]=[C][C]1[C])=O;107.085:[C]1[C][C]([C][C])[C]([C])[C]1;109.0642:[C]1[C]C([C]=[C][C]1[C])=O;109.1007:[C]([C])[C]([C][C])[C]([C])[C];111.0799:[C]([C][C]=O)[C]([C])[C][C];111.1176:[C]([C])[C]([C][C])[C]([C])[C];119.0851:[C]1[C]C(=[C])C([C])([C])[C][C]1;121.064:[C]1[C]C([C]=C([C])[C]1[C])=O;121.0996:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;123.0801:[C]1[C]C([C]=C([C])[C]1[C])=O;123.1169:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;125.0957:[C]([C])[C]([C][C][C]([C])[C])[O];125.1303:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;133.1006:[C]1[C][C]C2([C])[C][C][C][C][C]12;135.0817:[C][C]C1=[C]C([C][C][C]1[C])=O;135.1172:[C]1[C][C]C2([C])[C][C][C][C][C]12;136.12:[C]1[C][C]C2([C])[C][C][C][C][C]12;137.1337:[C]([C])[C]([C][C][C][C])[C]([C])[C];145.1001:[C]1[C]C2=[C][C][C][C]C2([C])[C][C]1;147.1168:[C]1[C][C]C2([C])[C][C][C][C]([C])[C]12;149.0965:[C]1[C]C2=[C]C([C][C][C]2[C][C]1)=O;149.1331:[C]1[C][C]C2([C])[C][C][C][C]([C])[C]12;159.0791:[C]1[C]C2=[C]C([C][C][C]2[C]([C])[C]1)=O;159.1165:[C]1[C]C2=[C][C][C][C]C2([C])[C]([C])[C]1;161.0962:[C]1[C]C2=[C]C([C][C]C2([C])[C][C]1)=O;163.1108:[C]1[C]C2=[C]C([C][C]C2([C])[C][C]1)=O;163.1471:[C]1[C][C]([C][C])C2([C])[C][C][C][C][C]12;173.1319:[C]1[C]C2=[C][C][C][C]C2([C])[C]([C][C])[C]1;175.1111:[C]1[C]C2=[C]C([C][C]C2([C])[C]([C])[C]1)=O;186.1367:[C]1[C]C(=[C])C([C])([C])[C]2[C][C][C]([C])[C][C]12;201.1276:[C]1[C]C([C]=[C]C1([C])[C]2[C][C][C]([C])[C][C]2)=O;201.1648:[C]1[C][C][C]([C])[C]2[C][C]C3([C])[C][C][C][C]3[C]12;217.158:[C]1[C]C2=[C]C([C][C][C]2[C]3[C][C][C]([C])[C][C]13)=O;230.1644:[C]1[C]C2=[C]C([C][C]C2([C])[C]3[C][C][C]([C])[C][C]13)=O;255.2105:[C]1[C]C2=[C][C][C][C]C2([C])[C]3[C][C]C4([C])[C][C][C][C]4[C]13;257.1874:[C]1[C]C2=[C]C([C][C][C]2[C]3[C][C]C4([C])[C][C][C][C]4[C]13)=O;257.2285:[C]1[C]C(=[C])[C]([C])[C]2[C][C]C3([C])[C]([C][C][C]3[C]12)[C]([C])[C];272.2071:[C]1[C]C2=[C]C([C][C]C2([C])[C]3[C][C]C4([C])[C][C][C][C]4[C]13)=O;369.268:[C]1[C]C2=[C]C([C][C]C2([C])[C]3[C][C]C4([C])[C]([C][C][C]4[C]13)[C]([C])[C][C][C]([C])[O])=O;393.3476:[C]([C])[C]([C][C][C]([C])[C]1[C][C][C]2[C]3[C][C]C4=[C][C][C][C]C4([C])[C]3[C][C]C12[C])[C]([C])[C];395.3671:[C]([C])[C]([C][C][C]([C])[C]1[C][C][C]2[C]3[C][C]C4=[C][C][C][C]C4([C])[C]3[C][C]C12[C])[C]([C])[C];411.3598:[C]([C])[C]([C][C][C]([C])[C]1[C][C][C]2[C]3[C][C]C4=[C]C([C][C]C4([C])[C]3[C][C]C12[C])=O)[C]([C])[C];412.3626:[C]([C])[C]([C][C][C]([C])[C]1[C][C][C]2[C]3[C][C]C4=[C]C([C][C]C4([C])[C]3[C][C]C12[C])=O)[C]([C])[C];413.375:[C]([C])C([C][C][C]([C])[C]1[C][C][C]2[C]3[C][C]C4=[C][C][C][C]C4([C])[C]3[C][C]C12[C])([C]([C])[C])[O];414.3731:[C]([C])C([C][C][C]([C])[C]1[C][C][C]2[C]3[C][C]C4=[C][C][C][C]C4([C])[C]3[C][C]C12[C])([C]([C])[C])[O] 428.365430776 CNP0222184 C29H48O2 41.0391:[C3H6-H]+;55.054:[C4H8-H]+;57.0698:[C4H8]+H+;69.0702:[C5H9]+;71.0852:[C5H9+H]+H+;79.0549:[C6H9-2H]+;81.0696:[C6H11-2H]+;82.0725:[C6H11-H]+;83.0856:[C6H11]+;85.0665:[C5H10O-H]+;85.1014:[C6H11+H]+H+;91.0533:[C7H8-H]+;93.0696:[C7H11-2H]+;95.0855:[C7H13-2H]+;96.089:[C7H13-H]+;97.0643:[C6H8O]+H+;97.1011:[C7H13]+;105.0698:[C8H10-H]+;107.0494:[C7H8O-H]+;107.085:[C8H13-2H]+;109.0642:[C7H8O]+H+;109.1007:[C8H15-2H]+;111.0799:[C7H10O]+H+;111.1176:[C8H15]+;119.0851:[C9H12-H]+;121.064:[C8H10O-H]+;121.0996:[C9H15-2H]+;123.0801:[C8H10O]+H+;123.1169:[C9H15]+;125.0957:[C8H15O-2H]+;125.1303:[C9H15+H]+H+;133.1006:[C10H15-2H]+;135.0817:[C9H12O-H]+;135.1172:[C10H15]+;136.12:[C10H15]+H+;137.1337:[C10H19-2H]+;145.1001:[C11H14-H]+;147.1168:[C11H17-2H]+;149.0965:[C10H11O+H]+H+;149.1331:[C11H17]+;159.0791:[C11H13O-2H]+;159.1165:[C12H16-H]+;161.0962:[C11H14O-H]+;163.1108:[C11H14O]+H+;163.1471:[C12H19]+;173.1319:[C13H18-H]+;175.1111:[C12H16O-H]+;186.1367:[C14H20-2H]+;201.1276:[C14H18O-H]+;201.1648:[C15H22-H]+;217.158:[C15H19O+H]+H+;230.1644:[C16H22O]+;255.2105:[C19H27]+;257.1874:[C18H24O]+H+;257.2285:[C19H29]+;272.2071:[C19H27O]+H+;369.268:[C25H38O2-H]+;393.3476:[C29H46-H]+;395.3671:[C29H46]+H+;411.3598:[C29H46O]+H+;412.3626:[C29H46O+H]+H+;413.375:[C29H48O]+H+;414.3731:[C29H48O+H]+H+ UHFFFAOYSA SKWUTEXGCRQZDM 941.140581879684 41.0391_122.8;55.054_129.0;57.0698_139.4;69.0702_160.3;71.0852_164.4;79.0549_174.8;81.0696_874.1;82.0725_83.3;83.0856_104.1;85.0665_87.4;85.1014_228.9;91.0533_179.0;93.0696_541.1;95.0855_999.0;96.089_91.6;97.0643_181.1;97.1011_333.0;105.0698_707.6;107.0494_291.4;107.085_582.8;109.0642_95.7;109.1007_603.6;111.0799_141.5;111.1176_291.4;119.0851_160.3;121.064_179.0;121.0996_416.2;123.0801_135.3;123.1169_291.4;125.0957_228.9;125.1303_131.1;133.1006_374.6;135.0817_249.7;135.1172_312.2;136.12_145.7;137.1337_102.0;145.1001_374.6;147.1168_333.0;149.0965_204.0;149.1331_270.6;159.0791_145.7;159.1165_478.7;161.0962_116.5;163.1108_249.7;163.1471_208.1;173.1319_228.9;175.1111_457.9;186.1367_91.6;201.1276_102.0;201.1648_118.6;217.158_95.7;230.1644_89.5;255.2105_99.9;257.1874_133.2;257.2285_93.7;272.2071_85.3;369.268_93.7;393.3476_83.3;395.3671_437.1;411.3598_520.3;412.3626_145.7;413.375_312.2;414.3731_102.0 63 93 1833 1833_CNP0222184 0.9424289817800238 0.9359699909363922 InChI=1S/C29H48O2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29/h16,20-21,30H,9-15,17-19H2,1-8H3 696.0;696.0;348.0;696.0;348.0;1932.0;796.0;696.0;696.0;1056.0;348.0;1684.0;1256.0;796.0;696.0;1256.0;696.0;2032.0;1772.0;1256.0;1256.0;796.0;1056.0;696.0;2296.0;1268.0;1156.0;1256.0;1256.0;796.0;1932.0;1056.0;696.0;2032.0;1168.0;1068.0;1268.0;708.0;1256.0;896.0;796.0;1168.0;1068.0;1268.0;708.0;1256.0;1168.0;808.0;708.0;1256.0;1672.0;708.0;808.0;1072.0;808.0;908.0;908.0;796.0;1280.0;1080.0;360.0;460.0;720.0;820.0 2 41.0391:[C]([C])=[C];55.054:C([C])([C])=[C];57.0698:[C]([C])([C])[C];69.0702:[C]([C])C([C])=[C];71.0852:[C]([C])[C]([C])[C];79.0549:[C][C][c][c][c][C];81.0696:[C]([C])C([C])=[C][C];82.0725:[C]([C])C([C])=[C][C];83.0856:[C]([C])C([C])=[C][C];85.0665:[C]([C])C([C])([C])[O];85.1014:[C]([C][C])[C]([C])[C];91.0533:c([C])([c][C])[c][c][C];93.0696:[C]([C][C][C][C])=[C][C];95.0855:[C]([C])C([C])=[C][C][C];96.089:[C]([C])C([C])=[C][C][C];97.0643:[C]([C])C([C])([C][C])[O];97.1011:[C]([C])C([C])=[C][C][C];105.0698:[C][C]c([c][C])[c][c][C];107.0494:[C]1[C][c][c]OC1([C])[C];107.085:[C]([C][C][C][C])=C([C])[C];109.0642:[C]([C][C][C]([C])[O])=[C][C];109.1007:[C]([C][C]C([C])=[C])[C][C];111.0799:[C]([C][C][C]([C])[O])=[C][C];111.1176:[C]([C][C]C([C])=[C])[C][C];113.0593:c([C])(c([C])[c][O])[c][O];119.0851:c1([C])c([C])[c][c]c([C])[c]1;121.064:c1([C])[c]c(c([C])[c][c]1)[O];121.0996:[C]([C])C([C])=[C][C][C][C][C];123.0801:[C]([C][C][C]([C])[O])=C([C])[C];123.1169:[C]([C][C]C([C])=[C])[C]([C])[C];125.0602:[C][C]c(c([C])[c][O])[c][O];125.0957:[C]([C][C][C]([C])[O])=C([C])[C];125.1303:[C]([C][C]C([C])=[C])[C]([C])[C];126.0621:[C][C]c(c([C])[c][O])[c][O];129.0695:c1([C])c([C])[c]c([C])c([C])[c]1;131.0854:c1([C])c([C])[c]c([C])c([C])[c]1;133.1006:c1([C])c([C])[c]c([C])c([C])[c]1;135.0817:c1([C])c([C])[c][c]c([C])c1[O];135.1172:[C]([C])C([C])=[C][C][C][C]([C])[C];136.12:[C]([C])[C]([C])[C][C][C]C([C])=[C];137.1337:[C]([C])[C]([C])[C][C][C]C([C])=[C];143.0847:[C][C]c1c([C])[c]c([C])c([C])[c]1;145.1001:[C][C]c1c([C])[c]c([C])c([C])[c]1;147.1168:[C][C]c1c([C])[c]c([C])c([C])[c]1;149.0965:c1([C])c([C])[c]c([C])c([C])c1[O];149.1331:[C]([C])C([C])=[C][C][C][C]([C])[C][C];159.0791:[C][C]c1c([C])[c]c([C])c([C])c1[O];161.0962:[C][C]c1c([C])c(c([C])c([C])[c]1)[O];163.1108:[C][C]c1c([C])c(c([C])c([C])[c]1)[O];163.1471:[C]([C][C]C([C])=[C][C][C][C][C])[C][C];175.1111:[C]1[C]c([c][C])c(c([C])[c][C])O[C]1[C];201.1276:[C]1[C]c2c([C])[c]c([C])c([C])c2OC1([C])[C];217.158:[C]([C])C1([C])[C][C]c2c([C])[c]c([C])c([C])c2O1;230.1644:[C][C][C]C1([C])[C][C]c2c([C])[c]c([C])c([C])c2O1;257.1874:[C]([C][C]C1([C])[C][C]c2c([C])[c]c([C])c([C])c2O1)=[C][C];272.2071:[C]([C][C]C1([C])[C][C]c2c([C])[c]c([C])c([C])c2O1)=C([C])[C];351.2578:[C]([C])[C]([C])[C][C][C]C([C])=[C][C][C]C1([C])[C][C]c2c([C])[c]c([C])c([C])c2O1;369.268:[C][C][C][C][C][C][C]C([C])=[C][C][C]C1([C])[C][C]c2c([C])c(c([C])c([C])c2O1)[O];393.3476:[C]([C][C][C]([C])[C][C][C]C([C])=[C][C][C][C]([C])[C][C]c1c([C])[c]c([C])c([C])[c]1)[C]([C])[C];395.3671:[C]([C][C][C]([C])[C][C][C]C([C])=[C][C][C][C]([C])[C][C]c1c([C])[c]c([C])c([C])[c]1)[C]([C])[C];411.3598:[C]([C][C][C]([C])[C][C][C]C([C])=[C][C][C]C1([C])[C][C]c2c([C])[c]c([C])c([C])c2O1)[C]([C])[C];412.3626:[C]([C][C][C]([C])[C][C][C]C([C])=[C][C][C]C1([C])[C][C]c2c([C])[c]c([C])c([C])c2O1)[C]([C])[C];413.375:[C]([C][C][C]([C])[C][C][C]C([C])=[C][C][C][C]([C])[C][C]c1c([C])c(c([C])c([C])[c]1)[O])[C]([C])[C];414.3731:[C]([C][C][C]([C])[C][C][C]C([C])=[C][C][C][C]([C])[C][C]c1c([C])c(c([C])c([C])[c]1)[O])[C]([C])[C] 428.365430776 CNP0270147 C29H48O2 41.0391:[C3H4]+H+;55.054:[C4H6]+H+;57.0698:[C4H9]+;69.0702:[C5H8]+H+;71.0852:[C5H11]+;79.0549:[C6H7]+;81.0696:[C6H10-H]+;82.0725:[C6H10]+;83.0856:[C6H10]+H+;85.0665:[C5H9O]+;85.1014:[C6H13]+;91.0533:[C7H8-H]+;93.0696:[C7H11-2H]+;95.0855:[C7H12-H]+;96.089:[C7H12]+;97.0643:[C6H11O-2H]+;97.1011:[C7H12]+H+;105.0698:[C8H10-H]+;107.0494:[C7H9O-2H]+;107.085:[C8H13-2H]+;109.0642:[C7H11O-2H]+;109.1007:[C8H14-H]+;111.0799:[C7H11O]+;111.1176:[C8H14]+H+;113.0593:[C6H7O2+H]+H+;119.0851:[C9H8+2H]+H+;121.064:[C8H7O+H]+H+;121.0996:[C9H15-2H]+;123.0801:[C8H13O-2H]+;123.1169:[C9H16-H]+;125.0602:[C7H8O2]+H+;125.0957:[C8H13O]+;125.1303:[C9H16]+H+;126.0621:[C7H8O2+H]+H+;129.0695:[C10H10-H]+;131.0854:[C10H10]+H+;133.1006:[C10H10+2H]+H+;135.0817:[C9H10O]+H+;135.1172:[C10H17-2H]+;136.12:[C10H18-2H]+;137.1337:[C10H18-H]+;143.0847:[C11H12-H]+;145.1001:[C11H12]+H+;147.1168:[C11H12+2H]+H+;149.0965:[C10H12O]+H+;149.1331:[C11H19-2H]+;159.0791:[C11H12O-H]+;161.0962:[C11H14O-H]+;163.1108:[C11H14O]+H+;163.1471:[C12H21-2H]+;175.1111:[C12H16O-H]+;201.1276:[C14H17O]+;217.158:[C15H19O+H]+H+;230.1644:[C16H20O+H]+H+;257.1874:[C18H23O+H]+H+;272.2071:[C19H25O+2H]+H+;351.2578:[C25H37O-2H]+;369.268:[C25H38O2-H]+;393.3476:[C29H47-2H]+;395.3671:[C29H47]+;411.3598:[C29H46O]+H+;412.3626:[C29H46O+H]+H+;413.375:[C29H48O]+H+;414.3731:[C29H48O+H]+H+ UHFFFAOYSA GJVRGQPYEPLQJL 924.7491768137976 41.0391_122.8;55.054_129.0;57.0698_139.4;69.0702_160.3;71.0852_164.4;79.0549_174.8;81.0696_874.1;82.0725_83.3;83.0856_104.1;85.0665_87.4;85.1014_228.9;91.0533_179.0;93.0696_541.1;95.0855_999.0;96.089_91.6;97.0643_181.1;97.1011_333.0;105.0698_707.6;107.0494_291.4;107.085_582.8;109.0642_95.7;109.1007_603.6;111.0799_141.5;111.1176_291.4;113.0593_89.5;119.0851_160.3;121.064_179.0;121.0996_416.2;123.0801_135.3;123.1169_291.4;125.0602_124.9;125.0957_228.9;125.1303_131.1;126.0621_83.3;129.0695_141.5;131.0854_228.9;133.1006_374.6;135.0817_249.7;135.1172_312.2;136.12_145.7;137.1337_102.0;143.0847_145.7;145.1001_374.6;147.1168_333.0;149.0965_204.0;149.1331_270.6;159.0791_145.7;161.0962_116.5;163.1108_249.7;163.1471_208.1;175.1111_457.9;201.1276_102.0;217.158_95.7;230.1644_89.5;257.1874_133.2;272.2071_85.3;351.2578_124.9;369.268_93.7;393.3476_83.3;395.3671_437.1;411.3598_520.3;412.3626_145.7;413.375_312.2;414.3731_102.0 64 93 1833 1833_CNP0270147 0.7105824645584973 0.9336818375866952 InChI=1S/C29H48O2/c1-18(2)23(20(4)30)9-7-19(3)25-11-12-26-24-10-8-21-17-22(31)13-15-28(21,5)27(24)14-16-29(25,26)6/h8,18-19,22-27,31H,7,9-17H2,1-6H3 796.0;796.0;696.0;796.0;696.0;1244.0;1044.0;896.0;796.0;696.0;696.0;1520.0;1244.0;1044.0;1044.0;796.0;1044.0;1156.0;1244.0;1056.0;1044.0;1044.0;796.0;796.0;1156.0;1244.0;1056.0;796.0;1044.0;696.0;1044.0;1244.0;1856.0;1044.0;1044.0;1044.0;1156.0;1056.0;1044.0;1044.0;1156.0;1244.0;796.0;1044.0;1156.0;1244.0;1592.0;1044.0;1044.0;1144.0;708.0;796.0;808.0;448.0;796.0;1203.0;1103.0;360.0;460.0;743.0;843.0 2 41.0391:[C]([C])[C];55.054:[C]([C])([C])[C];57.0698:[C]([C])([C])[C];69.0702:[C]([C])([C])[C][C];71.0852:[C]([C])([C])[C][C];79.0549:[C]1[C][C][C]([C])[C]1;81.0696:[C]1[C][C][C]([C])[C]1;82.0725:[C]([C])[C][C]([C])[C];83.0856:[C]([C])[C][C]([C])[C];85.0665:[C]([C])[C]C([C])=O;85.1014:[C]([C])[C][C]([C])[C];91.0533:[C]1[C][C][C][C][C]1[C];93.0696:[C]1[C][C]C([C])([C])[C]1;95.0855:[C]1[C][C]C([C])([C])[C]1;96.089:[C]1[C][C]C([C])([C])[C]1;97.0643:[C]([C])[C]([C])C([C])=O;97.1011:[C][C][C]([C])[C][C][C];105.0698:[C]1[C][C][C]C(=[C])[C]1[C];107.0494:[C]1[C][C]([C]C(=[C])[C]1)[O];107.085:[C]1[C][C][C]C(=[C])[C]1[C];109.0642:[C]1[C][C]([C]C(=[C])[C]1)[O];109.1007:[C]1[C][C]([C][C])[C]([C])[C]1;111.0799:[C]([C])[C]([C][C])C([C])=O;111.1176:[C]([C][C][C])[C][C]([C])[C];119.0851:[C][C]=C1[C][C][C][C][C]1[C];121.064:[C][C]=C1[C][C]([C][C][C]1)[O];121.0996:[C][C]=C1[C][C][C][C][C]1[C];123.0801:[C]1[C][C]([C]C(=[C])[C]1[C])[O];123.1169:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;125.0957:[C]1[C][C]([C]C(=[C])[C]1[C])[O];125.1303:[C]([C][C]([C])[C])[C][C]([C])[C];133.1006:[C]1[C][C]C2([C])[C][C][C][C][C]12;135.0817:[C]1[C][C]([C][C]C1([C])[C][C])[O];135.1172:[C]1[C][C]C2([C])[C][C][C][C][C]12;136.12:[C]1[C][C]C2([C])[C][C][C][C][C]12;137.1337:[C]1[C][C]([C]([C])[C])C([C])([C])[C]1;145.1001:[C]1[C]=C2[C][C][C][C]C2([C])[C][C]1;147.1168:[C]1[C]=C2[C][C][C][C]C2([C])[C][C]1;149.0965:[C]1[C]=C2[C][C]([C][C][C]2[C][C]1)[O];149.1331:[C]1[C][C]C2([C])[C][C][C][C]([C])[C]12;159.1165:[C]1[C]=C2[C][C][C][C]C2([C])[C]([C])[C]1;161.0962:[C]1[C]=C2[C][C]([C][C][C]2[C]([C])[C]1)[O];163.1108:[C]1[C]=C2[C][C]([C][C]C2([C])[C][C]1)[O];163.1471:[C]1[C][C]([C][C])C2([C])[C][C][C][C][C]12;173.1319:[C]1[C]=C2[C][C][C][C]C2([C])[C]([C][C])[C]1;175.1111:[C]1[C]=C2[C][C]([C][C][C]2[C]([C][C])[C]1)[O];186.1367:[C]1[C]=C([C])C([C])([C])[C]2[C][C][C]([C])[C][C]12;201.1648:[C]1[C]=[C][C]([C])[C]2[C][C]C3([C])[C][C][C][C]3[C]12;217.158:[C]1[C]=C2[C][C]([C][C][C]2[C]3[C][C][C]([C])[C][C]13)[O];230.1644:[C]1[C]=C2[C][C]([C][C][C]2[C]3[C][C][C]([C])[C]([C])[C]13)[O];255.2105:[C]1[C]=C2[C][C][C][C]C2([C])[C]3[C][C]C4([C])[C][C][C][C]4[C]13;257.1874:[C]1[C]=C2[C][C]([C][C][C]2[C]3[C][C]C4([C])[C][C][C][C]4[C]13)[O];257.2285:[C]1[C]=C2[C][C][C][C]C2([C])[C]3[C][C]C4([C])[C][C][C][C]4[C]13;272.2071:[C]1[C]=C2[C][C]([C][C]C2([C])[C]3[C][C]C4([C])[C][C][C][C]4[C]13)[O];369.268:[C]([C][C][C]1[C][C][C]2[C]3[C][C]=C4[C][C]([C][C]C4([C])[C]3[C][C]C12[C])[O])[C]C([C])=O;393.3476:[C]([C][C]([C])[C]1[C][C][C]2[C]3[C][C]=C4[C][C][C][C]C4([C])[C]3[C][C]C12[C])[C]([C]([C])[C])[C][C];395.3671:[C]([C][C]([C])[C]1[C][C][C]2[C]3[C][C]=C4[C][C][C][C]C4([C])[C]3[C][C]C12[C])[C]([C]([C])[C])[C][C];411.3598:[C]([C][C]([C])[C]1[C][C][C]2[C]3[C][C]=C4[C][C][C][C]C4([C])[C]3[C][C]C12[C])[C]([C]([C])[C])C([C])=O;412.3626:[C]([C][C]([C])[C]1[C][C][C]2[C]3[C][C]=C4[C][C][C][C]C4([C])[C]3[C][C]C12[C])[C]([C]([C])[C])C([C])=O;413.375:[C]([C][C]([C])[C]1[C][C][C]2[C]3[C][C]=C4[C][C]([C][C]C4([C])[C]3[C][C]C12[C])[O])[C]([C]([C])[C])[C][C];414.3731:[C]([C][C]([C])[C]1[C][C][C]2[C]3[C][C]=C4[C][C]([C][C]C4([C])[C]3[C][C]C12[C])[O])[C]([C]([C])[C])[C][C] 428.365430776 CNP0218539 C29H48O2 41.0391:[C3H6-H]+;55.054:[C4H8-H]+;57.0698:[C4H8]+H+;69.0702:[C5H10-H]+;71.0852:[C5H10]+H+;79.0549:[C6H9-2H]+;81.0696:[C6H9]+;82.0725:[C6H12-2H]+;83.0856:[C6H12-H]+;85.0665:[C5H8O]+H+;85.1014:[C6H12]+H+;91.0533:[C7H9-2H]+;93.0696:[C7H11-2H]+;95.0855:[C7H11]+;96.089:[C7H11]+H+;97.0643:[C6H10O-H]+;97.1011:[C7H13]+;105.0698:[C8H10-H]+;107.0494:[C7H9O-2H]+;107.085:[C8H10]+H+;109.0642:[C7H9O]+;109.1007:[C8H13]+;111.0799:[C7H12O-H]+;111.1176:[C8H16-H]+;119.0851:[C9H12-H]+;121.064:[C8H11O-2H]+;121.0996:[C9H12]+H+;123.0801:[C8H12O-H]+;123.1169:[C9H15]+;125.0957:[C8H12O]+H+;125.1303:[C9H17]+;133.1006:[C10H15-2H]+;135.0817:[C9H13O-2H]+;135.1172:[C10H15]+;136.12:[C10H15]+H+;137.1337:[C10H17]+;145.1001:[C11H14-H]+;147.1168:[C11H14]+H+;149.0965:[C10H13O]+;149.1331:[C11H17]+;159.1165:[C12H16-H]+;161.0962:[C11H15O-2H]+;163.1108:[C11H16O-H]+;163.1471:[C12H19]+;173.1319:[C13H18-H]+;175.1111:[C12H17O-2H]+;186.1367:[C14H20-2H]+;201.1648:[C15H21]+;217.158:[C15H21O]+;230.1644:[C16H23O-H]+;255.2105:[C19H27]+;257.1874:[C18H26O-H]+;257.2285:[C19H27+H]+H+;272.2071:[C19H29O-H]+;369.268:[C25H38O2-H]+;393.3476:[C29H46-H]+;395.3671:[C29H46]+H+;411.3598:[C29H46O]+H+;412.3626:[C29H46O+H]+H+;413.375:[C29H48O]+H+;414.3731:[C29H48O+H]+H+ UHFFFAOYSA YNRRPLBFQOTTEG 922.4884548386848 41.0391_122.8;55.054_129.0;57.0698_139.4;69.0702_160.3;71.0852_164.4;79.0549_174.8;81.0696_874.1;82.0725_83.3;83.0856_104.1;85.0665_87.4;85.1014_228.9;91.0533_179.0;93.0696_541.1;95.0855_999.0;96.089_91.6;97.0643_181.1;97.1011_333.0;105.0698_707.6;107.0494_291.4;107.085_582.8;109.0642_95.7;109.1007_603.6;111.0799_141.5;111.1176_291.4;119.0851_160.3;121.064_179.0;121.0996_416.2;123.0801_135.3;123.1169_291.4;125.0957_228.9;125.1303_131.1;133.1006_374.6;135.0817_249.7;135.1172_312.2;136.12_145.7;137.1337_102.0;145.1001_374.6;147.1168_333.0;149.0965_204.0;149.1331_270.6;159.1165_478.7;161.0962_116.5;163.1108_249.7;163.1471_208.1;173.1319_228.9;175.1111_457.9;186.1367_91.6;201.1648_118.6;217.158_95.7;230.1644_89.5;255.2105_99.9;257.1874_133.2;257.2285_93.7;272.2071_85.3;369.268_93.7;393.3476_83.3;395.3671_437.1;411.3598_520.3;412.3626_145.7;413.375_312.2;414.3731_102.0 61 93 1833 1833_CNP0218539 1.0 0.932468626853426 InChI=1S/C29H48O2/c1-7-22(18(2)3)27(31)16-19(4)24-10-11-25-23-9-8-20-17-21(30)12-14-28(20,5)26(23)13-15-29(24,25)6/h8,18-19,21-26,30H,7,9-17H2,1-6H3 796.0;796.0;696.0;796.0;696.0;1244.0;1044.0;1044.0;1044.0;696.0;348.0;1520.0;1244.0;1044.0;1044.0;796.0;1091.0;1156.0;1244.0;1056.0;1044.0;1044.0;796.0;1091.0;1156.0;1244.0;1056.0;796.0;1044.0;696.0;1144.0;1244.0;1856.0;1044.0;1044.0;1044.0;1156.0;1056.0;1044.0;1044.0;1156.0;1244.0;796.0;1044.0;1156.0;1244.0;1592.0;1044.0;1044.0;1144.0;708.0;796.0;808.0;448.0;796.0;1303.0;1103.0;360.0;460.0;743.0;843.0 2 41.0391:[C]([C])[C];55.054:[C]([C])([C])[C];57.0698:[C]([C])([C])[C];69.0702:[C]([C])([C])[C][C];71.0852:[C]([C])([C])[C][C];79.0549:[C]1[C][C][C]([C])[C]1;81.0696:[C]1[C][C][C]([C])[C]1;82.0725:[C]1[C][C][C]([C])[C]1;83.0856:[C][C][C][C]([C])[C];85.0665:[C]([C])[C]C([C])=O;85.1014:[C]([C])[C][C]([C])[C];91.0533:[C]1[C][C][C][C][C]1[C];93.0696:[C]1[C][C]C([C])([C])[C]1;95.0855:[C]1[C][C]C([C])([C])[C]1;96.089:[C]1[C][C]C([C])([C])[C]1;97.0643:[C]([C])([C])[C]([C])[C]=O;97.1011:[C]([C])[C]([C]([C])[C])[C];105.0698:[C]1[C][C][C]C(=[C])[C]1[C];107.0494:[C]1[C][C]([C]C(=[C])[C]1)[O];107.085:[C]1[C][C][C]C(=[C])[C]1[C];109.0642:[C]1[C][C]([C]C(=[C])[C]1)[O];109.1007:[C]1[C][C]([C][C])[C]([C])[C]1;111.0799:[C]([C])([C])[C]([C])C([C])=O;111.1176:[C]([C])[C]([C]([C])[C])[C][C];119.0851:[C][C]=C1[C][C][C][C][C]1[C];121.064:[C][C]=C1[C][C]([C][C][C]1)[O];121.0996:[C][C]=C1[C][C][C][C][C]1[C];123.0801:[C]1[C][C]([C]C(=[C])[C]1[C])[O];123.1169:[C]1[C][C]([C][C])C([C])([C])[C]1;125.0957:[C]1[C][C]([C]C(=[C])[C]1[C])[O];125.1303:[C]1[C][C]([C][C])C([C])([C])[C]1;133.1006:[C]1[C][C]C2([C])[C][C][C][C][C]12;135.0817:[C]1[C][C]([C][C]C1([C])[C][C])[O];135.1172:[C]1[C][C]C2([C])[C][C][C][C][C]12;136.12:[C]1[C][C]C2([C])[C][C][C][C][C]12;137.1337:[C]1[C][C]([C][C])C([C])([C][C])[C]1;145.1001:[C]1[C]=C2[C][C][C][C]C2([C])[C][C]1;147.1168:[C]1[C]=C2[C][C][C][C]C2([C])[C][C]1;149.0965:[C]1[C]=C2[C][C]([C][C][C]2[C][C]1)[O];149.1331:[C]1[C][C]C2([C])[C][C][C][C]([C])[C]12;159.1165:[C]1[C]=C2[C][C][C][C]C2([C])[C]([C])[C]1;161.0962:[C]1[C]=C2[C][C]([C][C][C]2[C]([C])[C]1)[O];163.1108:[C]1[C]=C2[C][C]([C][C]C2([C])[C][C]1)[O];163.1471:[C]1[C][C]([C][C])C2([C])[C][C][C][C][C]12;173.1319:[C]1[C]=C2[C][C][C][C]C2([C])[C]([C][C])[C]1;175.1111:[C]1[C]=C2[C][C]([C][C][C]2[C]([C][C])[C]1)[O];186.1367:[C]1[C]=C([C])C([C])([C])[C]2[C][C][C]([C])[C][C]12;201.1648:[C]1[C]=[C][C]([C])[C]2[C][C]C3([C])[C][C][C][C]3[C]12;217.158:[C]1[C]=C2[C][C]([C][C][C]2[C]3[C][C][C]([C])[C][C]13)[O];230.1644:[C]1[C]=C2[C][C]([C][C][C]2[C]3[C][C][C]([C])[C]([C])[C]13)[O];255.2105:[C]1[C]=C2[C][C][C][C]C2([C])[C]3[C][C]C4([C])[C][C][C][C]4[C]13;257.1874:[C]1[C]=C2[C][C]([C][C][C]2[C]3[C][C]C4([C])[C][C][C][C]4[C]13)[O];257.2285:[C]1[C]=C2[C][C][C][C]C2([C])[C]3[C][C]C4([C])[C][C][C][C]4[C]13;272.2071:[C]1[C]=C2[C][C]([C][C]C2([C])[C]3[C][C]C4([C])[C][C][C][C]4[C]13)[O];369.268:[C]1[C]=C2[C][C]([C][C]C2([C])[C]3[C][C]C4([C])[C]([C][C][C]4[C]13)[C]([C])[C]C([C][C])=O)[O];393.3476:[C]([C])[C]([C]([C])[C])[C][C][C]([C])[C]1[C][C][C]2[C]3[C][C]=C4[C][C][C][C]C4([C])[C]3[C][C]C12[C];395.3671:[C]([C])[C]([C]([C])[C])[C][C][C]([C])[C]1[C][C][C]2[C]3[C][C]=C4[C][C][C][C]C4([C])[C]3[C][C]C12[C];411.3598:[C]([C])[C]([C]([C])[C])C([C][C]([C])[C]1[C][C][C]2[C]3[C][C]=C4[C][C][C][C]C4([C])[C]3[C][C]C12[C])=O;412.3626:[C]([C])[C]([C]([C])[C])C([C][C]([C])[C]1[C][C][C]2[C]3[C][C]=C4[C][C][C][C]C4([C])[C]3[C][C]C12[C])=O;413.375:[C]([C])[C]([C]([C])[C])[C][C][C]([C])[C]1[C][C][C]2[C]3[C][C]=C4[C][C]([C][C]C4([C])[C]3[C][C]C12[C])[O];414.3731:[C]([C])[C]([C]([C])[C])[C][C][C]([C])[C]1[C][C][C]2[C]3[C][C]=C4[C][C]([C][C]C4([C])[C]3[C][C]C12[C])[O] 428.365430776 CNP0210835 C29H48O2 41.0391:[C3H6-H]+;55.054:[C4H8-H]+;57.0698:[C4H8]+H+;69.0702:[C5H10-H]+;71.0852:[C5H10]+H+;79.0549:[C6H9-2H]+;81.0696:[C6H9]+;82.0725:[C6H9]+H+;83.0856:[C6H11]+;85.0665:[C5H8O]+H+;85.1014:[C6H13]+;91.0533:[C7H9-2H]+;93.0696:[C7H11-2H]+;95.0855:[C7H11]+;96.089:[C7H11]+H+;97.0643:[C6H10O-H]+;97.1011:[C7H13]+;105.0698:[C8H10-H]+;107.0494:[C7H9O-2H]+;107.085:[C8H10]+H+;109.0642:[C7H9O]+;109.1007:[C8H13]+;111.0799:[C7H12O-H]+;111.1176:[C8H15]+;119.0851:[C9H12-H]+;121.064:[C8H11O-2H]+;121.0996:[C9H12]+H+;123.0801:[C8H12O-H]+;123.1169:[C9H15]+;125.0957:[C8H12O]+H+;125.1303:[C9H15+H]+H+;133.1006:[C10H15-2H]+;135.0817:[C9H13O-2H]+;135.1172:[C10H15]+;136.12:[C10H15]+H+;137.1337:[C10H17]+;145.1001:[C11H14-H]+;147.1168:[C11H14]+H+;149.0965:[C10H13O]+;149.1331:[C11H17]+;159.1165:[C12H16-H]+;161.0962:[C11H15O-2H]+;163.1108:[C11H16O-H]+;163.1471:[C12H19]+;173.1319:[C13H18-H]+;175.1111:[C12H17O-2H]+;186.1367:[C14H20-2H]+;201.1648:[C15H21]+;217.158:[C15H21O]+;230.1644:[C16H23O-H]+;255.2105:[C19H27]+;257.1874:[C18H26O-H]+;257.2285:[C19H27+H]+H+;272.2071:[C19H29O-H]+;369.268:[C25H38O2-H]+;393.3476:[C29H47-2H]+;395.3671:[C29H47]+;411.3598:[C29H46O]+H+;412.3626:[C29H46O+H]+H+;413.375:[C29H48O]+H+;414.3731:[C29H48O+H]+H+ UHFFFAOYSA GPONKGGQPMFNDI 921.289788601779 41.0391_122.8;55.054_129.0;57.0698_139.4;69.0702_160.3;71.0852_164.4;79.0549_174.8;81.0696_874.1;82.0725_83.3;83.0856_104.1;85.0665_87.4;85.1014_228.9;91.0533_179.0;93.0696_541.1;95.0855_999.0;96.089_91.6;97.0643_181.1;97.1011_333.0;105.0698_707.6;107.0494_291.4;107.085_582.8;109.0642_95.7;109.1007_603.6;111.0799_141.5;111.1176_291.4;119.0851_160.3;121.064_179.0;121.0996_416.2;123.0801_135.3;123.1169_291.4;125.0957_228.9;125.1303_131.1;133.1006_374.6;135.0817_249.7;135.1172_312.2;136.12_145.7;137.1337_102.0;145.1001_374.6;147.1168_333.0;149.0965_204.0;149.1331_270.6;159.1165_478.7;161.0962_116.5;163.1108_249.7;163.1471_208.1;173.1319_228.9;175.1111_457.9;186.1367_91.6;201.1648_118.6;217.158_95.7;230.1644_89.5;255.2105_99.9;257.1874_133.2;257.2285_93.7;272.2071_85.3;369.268_93.7;393.3476_83.3;395.3671_437.1;411.3598_520.3;412.3626_145.7;413.375_312.2;414.3731_102.0 61 93 1833 1833_CNP0210835 0.9994982408049848 0.9323961706153004 InChI=1S/C29H48O2/c1-18(2)29(20(4)31-29)16-11-19(3)24-9-10-25-23-8-7-21-17-22(30)12-14-27(21,5)26(23)13-15-28(24,25)6/h7,18-20,22-26,30H,8-17H2,1-6H3 796.0;796.0;696.0;1044.0;1144.0;1244.0;1044.0;1044.0;1044.0;696.0;1144.0;1520.0;1244.0;1044.0;1044.0;796.0;1044.0;1156.0;1244.0;1056.0;1044.0;1044.0;796.0;1056.0;1156.0;1244.0;1056.0;796.0;1044.0;696.0;1144.0;1244.0;1856.0;1044.0;1044.0;1044.0;1156.0;1056.0;1044.0;1044.0;1156.0;1244.0;796.0;1044.0;1156.0;1244.0;1592.0;1044.0;1044.0;1144.0;708.0;796.0;808.0;448.0;796.0;1280.0;1080.0;360.0;460.0;720.0;820.0 2 41.0391:[C]([C])[C];55.054:[C][C][C][C];57.0698:[C][C][C][C];69.0702:[C][C][C][C][C];71.0852:[C][C][C][C][C];79.0549:[C]1[C][C][C]([C])[C]1;81.0696:[C]1[C][C][C]([C])[C]1;82.0725:[C]1[C][C][C]([C])[C]1;83.0856:[C][C][C][C]([C])[C];85.0665:[C]([C])[C]1[C]([C])O1;85.1014:[C][C][C][C]([C])[C];91.0533:[C]1[C][C][C][C][C]1[C];93.0696:[C]1[C][C]C([C])([C])[C]1;95.0855:[C]1[C][C]C([C])([C])[C]1;96.089:[C]1[C][C]C([C])([C])[C]1;97.0643:[C]([C])C1([C])[C]([C])O1;97.1011:[C][C][C][C]([C])[C][C];105.0698:[C]1[C][C][C]C(=[C])[C]1[C];107.0494:[C]1[C][C]([C]C(=[C])[C]1)[O];107.085:[C]1[C][C][C]C(=[C])[C]1[C];109.0642:[C]1[C][C]([C]C(=[C])[C]1)[O];109.1007:[C]1[C][C]([C][C])[C]([C])[C]1;111.0799:[C]([C])C1([C][C])[C]([C])O1;111.1176:[C]([C][C][C])[C][C]([C])[C];119.0851:[C][C]=C1[C][C][C][C][C]1[C];121.064:[C][C]=C1[C][C]([C][C][C]1)[O];121.0996:[C][C]=C1[C][C][C][C][C]1[C];123.0801:[C]1[C][C]([C]C(=[C])[C]1[C])[O];123.1169:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;125.0957:[C]1[C][C]([C]C(=[C])[C]1[C])[O];125.1303:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;133.1006:[C]1[C][C]C2([C])[C][C][C][C][C]12;135.0817:[C]1[C][C]([C][C]C1([C])[C][C])[O];135.1172:[C]1[C][C]C2([C])[C][C][C][C][C]12;136.12:[C]1[C][C]C2([C])[C][C][C][C][C]12;137.1337:[C]1[C][C]([C][C])C([C])([C][C])[C]1;145.1001:[C]1[C]=C2[C][C][C][C]C2([C])[C][C]1;147.1168:[C]1[C]=C2[C][C][C][C]C2([C])[C][C]1;149.0965:[C]1[C]=C2[C][C]([C][C][C]2[C][C]1)[O];149.1331:[C]1[C][C]C2([C])[C][C][C][C]([C])[C]12;159.1165:[C]1[C]=C2[C][C][C][C]C2([C])[C]([C])[C]1;161.0962:[C]1[C]=C2[C][C]([C][C][C]2[C]([C])[C]1)[O];163.1108:[C]1[C]=C2[C][C]([C][C]C2([C])[C][C]1)[O];163.1471:[C]1[C][C]([C][C])C2([C])[C][C][C][C][C]12;173.1319:[C]1[C]=C2[C][C][C][C]C2([C])[C]([C][C])[C]1;175.1111:[C]1[C]=C2[C][C]([C][C][C]2[C]([C][C])[C]1)[O];186.1367:[C]1[C]=C([C])C([C])([C])[C]2[C][C][C]([C])[C][C]12;201.1648:[C]1[C]=[C][C]([C])[C]2[C][C]C3([C])[C][C][C][C]3[C]12;217.158:[C]1[C]=C2[C][C]([C][C][C]2[C]3[C][C][C]([C])[C][C]13)[O];230.1644:[C]1[C]=C2[C][C]([C][C][C]2[C]3[C][C][C]([C])[C]([C])[C]13)[O];255.2105:[C]1[C]=C2[C][C][C][C]C2([C])[C]3[C][C]C4([C])[C][C][C][C]4[C]13;257.1874:[C]1[C]=C2[C][C]([C][C][C]2[C]3[C][C]C4([C])[C][C][C][C]4[C]13)[O];257.2285:[C]1[C]=C2[C][C][C][C]C2([C])[C]3[C][C]C4([C])[C][C][C][C]4[C]13;272.2071:[C]1[C]=C2[C][C]([C][C]C2([C])[C]3[C][C]C4([C])[C][C][C][C]4[C]13)[O];369.268:[C]1[C]=C2[C][C]([C][C]C2([C])[C]3[C][C]C4([C])[C]([C][C][C]4[C]13)[C][C][C][C]5[C]([C])O5)[O];393.3476:[C]1[C]=C2[C][C][C][C]C2([C])[C]3[C][C]C4([C])[C]([C][C][C]4[C]13)[C]([C])[C][C][C]([C]([C])[C])[C][C];395.3671:[C]1[C]=C2[C][C][C][C]C2([C])[C]3[C][C]C4([C])[C]([C][C][C]4[C]13)[C]([C])[C][C][C]([C]([C])[C])[C][C];411.3598:[C]1[C]=C2[C][C][C][C]C2([C])[C]3[C][C]C4([C])[C]([C][C][C]4[C]13)[C]([C])[C][C]C5([C]([C])[C])[C]([C])O5;412.3626:[C]1[C]=C2[C][C][C][C]C2([C])[C]3[C][C]C4([C])[C]([C][C][C]4[C]13)[C]([C])[C][C]C5([C]([C])[C])[C]([C])O5;413.375:[C]1[C]=C2[C][C]([C][C]C2([C])[C]3[C][C]C4([C])[C]([C][C][C]4[C]13)[C]([C])[C][C][C]([C]([C])[C])[C][C])[O];414.3731:[C]1[C]=C2[C][C]([C][C]C2([C])[C]3[C][C]C4([C])[C]([C][C][C]4[C]13)[C]([C])[C][C][C]([C]([C])[C])[C][C])[O] 428.365430776 CNP0371027 C29H48O2 41.0391:[C3H6-H]+;55.054:[C4H8-H]+;57.0698:[C4H8]+H+;69.0702:[C5H9]+;71.0852:[C5H9+H]+H+;79.0549:[C6H9-2H]+;81.0696:[C6H9]+;82.0725:[C6H9]+H+;83.0856:[C6H11]+;85.0665:[C5H8O]+H+;85.1014:[C6H11+H]+H+;91.0533:[C7H9-2H]+;93.0696:[C7H11-2H]+;95.0855:[C7H11]+;96.089:[C7H11]+H+;97.0643:[C6H10O-H]+;97.1011:[C7H13]+;105.0698:[C8H10-H]+;107.0494:[C7H9O-2H]+;107.085:[C8H10]+H+;109.0642:[C7H9O]+;109.1007:[C8H13]+;111.0799:[C7H12O-H]+;111.1176:[C8H15]+;119.0851:[C9H12-H]+;121.064:[C8H11O-2H]+;121.0996:[C9H12]+H+;123.0801:[C8H12O-H]+;123.1169:[C9H15]+;125.0957:[C8H12O]+H+;125.1303:[C9H15+H]+H+;133.1006:[C10H15-2H]+;135.0817:[C9H13O-2H]+;135.1172:[C10H15]+;136.12:[C10H15]+H+;137.1337:[C10H17]+;145.1001:[C11H14-H]+;147.1168:[C11H14]+H+;149.0965:[C10H13O]+;149.1331:[C11H17]+;159.1165:[C12H16-H]+;161.0962:[C11H15O-2H]+;163.1108:[C11H16O-H]+;163.1471:[C12H19]+;173.1319:[C13H18-H]+;175.1111:[C12H17O-2H]+;186.1367:[C14H20-2H]+;201.1648:[C15H21]+;217.158:[C15H21O]+;230.1644:[C16H23O-H]+;255.2105:[C19H27]+;257.1874:[C18H26O-H]+;257.2285:[C19H27+H]+H+;272.2071:[C19H29O-H]+;369.268:[C25H38O2-H]+;393.3476:[C29H47-2H]+;395.3671:[C29H47]+;411.3598:[C29H46O]+H+;412.3626:[C29H46O+H]+H+;413.375:[C29H48O]+H+;414.3731:[C29H48O+H]+H+ UHFFFAOYSA XUBCLKHKJZCPFZ 921.2182010004558 41.0391_122.8;55.054_129.0;57.0698_139.4;69.0702_160.3;71.0852_164.4;79.0549_174.8;81.0696_874.1;82.0725_83.3;83.0856_104.1;85.0665_87.4;85.1014_228.9;91.0533_179.0;93.0696_541.1;95.0855_999.0;96.089_91.6;97.0643_181.1;97.1011_333.0;105.0698_707.6;107.0494_291.4;107.085_582.8;109.0642_95.7;109.1007_603.6;111.0799_141.5;111.1176_291.4;119.0851_160.3;121.064_179.0;121.0996_416.2;123.0801_135.3;123.1169_291.4;125.0957_228.9;125.1303_131.1;133.1006_374.6;135.0817_249.7;135.1172_312.2;136.12_145.7;137.1337_102.0;145.1001_374.6;147.1168_333.0;149.0965_204.0;149.1331_270.6;159.1165_478.7;161.0962_116.5;163.1108_249.7;163.1471_208.1;173.1319_228.9;175.1111_457.9;186.1367_91.6;201.1648_118.6;217.158_95.7;230.1644_89.5;255.2105_99.9;257.1874_133.2;257.2285_93.7;272.2071_85.3;369.268_93.7;393.3476_83.3;395.3671_437.1;411.3598_520.3;412.3626_145.7;413.375_312.2;414.3731_102.0 61 93 1833 1833_CNP0371027 0.9012693382847327 0.9145024591682276 InChI=1S/C29H48O2/c1-19(2)7-8-21-9-12-28(24(21)17-30)13-14-29(18-28)15-20(3)22-16-26(4,5)23(22)10-11-27(6)25(29)31-27/h19,21-25,30H,3,7-18H2,1-2,4-6H3 696.0;796.0;348.0;1044.0;348.0;1244.0;796.0;696.0;696.0;696.0;696.0;1244.0;1044.0;796.0;696.0;1044.0;696.0;1244.0;1492.0;796.0;1244.0;696.0;1044.0;696.0;1244.0;1492.0;796.0;1244.0;696.0;1044.0;1044.0;1244.0;1492.0;796.0;696.0;696.0;1244.0;796.0;1492.0;1244.0;1144.0;1244.0;1244.0;1516.0;796.0;1144.0;1516.0;1044.0;1416.0;696.0;896.0;796.0;1280.0;1080.0;360.0;460.0;720.0;820.0 2 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428.365430776 CNP0147722 C29H48O2 41.0391:[C3H4]+H+;55.054:[C4H8-H]+;57.0698:[C4H9]+;69.0702:[C5H9]+;71.0852:[C5H11]+;79.0549:[C6H9-2H]+;81.0696:[C6H10-H]+;82.0725:[C6H10]+;83.0856:[C6H10]+H+;85.0665:[C5H8O]+H+;85.1014:[C6H12]+H+;91.0533:[C7H9-2H]+;93.0696:[C7H9]+;95.0855:[C7H12-H]+;96.089:[C7H12]+;97.0643:[C6H9O]+;97.1011:[C7H12]+H+;105.0698:[C8H11-2H]+;107.0494:[C7H8O-H]+;107.085:[C8H12-H]+;109.0642:[C7H11O-2H]+;109.1007:[C8H12]+H+;111.0799:[C7H11O]+;111.1176:[C8H14]+H+;119.0851:[C9H13-2H]+;121.064:[C8H10O-H]+;121.0996:[C9H14-H]+;123.0801:[C8H13O-2H]+;123.1169:[C9H14]+H+;125.0957:[C8H13O]+;125.1303:[C9H17]+;133.1006:[C10H15-2H]+;135.0817:[C9H12O-H]+;135.1172:[C10H16-H]+;136.12:[C10H16]+;137.1337:[C10H16]+H+;149.0965:[C10H15O-2H]+;149.1331:[C11H18-H]+;161.0962:[C11H14O-H]+;163.1108:[C11H17O-2H]+;163.1471:[C12H20-H]+;175.1111:[C12H17O-2H]+;201.1276:[C14H19O-2H]+;201.1648:[C15H22-H]+;217.158:[C15H22O-H]+;230.1644:[C16H23O-H]+;255.2105:[C19H28-H]+;257.1874:[C18H25O]+;257.2285:[C19H28]+H+;272.2071:[C19H28O]+;351.2578:[C25H37O-2H]+;369.268:[C25H38O2-H]+;393.3476:[C29H47-2H]+;395.3671:[C29H47]+;411.3598:[C29H46O]+H+;412.3626:[C29H46O+H]+H+;413.375:[C29H48O]+H+;414.3731:[C29H48O+H]+H+ 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428.365430776 CNP0286491 C29H48O2 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UHFFFAOYSA BOYVKVMKUNPPFR 901.5286758951733 41.0391_122.8;55.054_129.0;57.0698_139.4;69.0702_160.3;71.0852_164.4;79.0549_174.8;81.0696_874.1;82.0725_83.3;83.0856_104.1;85.0665_87.4;85.1014_228.9;93.0696_541.1;95.0855_999.0;96.089_91.6;97.0643_181.1;97.1011_333.0;105.0698_707.6;107.085_582.8;109.0642_95.7;109.1007_603.6;111.0799_141.5;111.1176_291.4;119.0851_160.3;121.0996_416.2;123.0801_135.3;123.1169_291.4;125.0957_228.9;125.1303_131.1;133.1006_374.6;135.0817_249.7;135.1172_312.2;136.12_145.7;137.1337_102.0;145.1001_374.6;147.1168_333.0;149.0965_204.0;149.1331_270.6;159.1165_478.7;161.0962_116.5;163.1108_249.7;163.1471_208.1;173.1319_228.9;175.1111_457.9;186.1367_91.6;201.1648_118.6;217.158_95.7;230.1644_89.5;255.2105_99.9;257.1874_133.2;257.2285_93.7;272.2071_85.3;369.268_93.7;393.3476_83.3;395.3671_437.1;411.3598_520.3;412.3626_145.7;413.375_312.2;414.3731_102.0 58 93 1833 1833_CNP0286491 0.8991778026125952 0.9023186704111812 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428.365430776 CNP0180745 C29H48O2 41.0391:[C3H6-H]+;55.054:[C4H8-H]+;57.0698:[C4H9]+;69.0702:[C5H10-H]+;71.0852:[C5H11]+;79.0549:[C6H9-2H]+;81.0696:[C6H9]+;82.0725:[C6H12-2H]+;83.0856:[C6H12-H]+;85.0665:[C5H9O]+;85.1014:[C6H13]+;91.0533:[C7H8-H]+;93.0696:[C7H11-2H]+;95.0855:[C7H11]+;96.089:[C7H14-2H]+;97.0643:[C6H9O]+;97.1011:[C7H14-H]+;105.0698:[C8H8]+H+;107.0494:[C7H7O]+;107.085:[C8H8+2H]+H+;109.0642:[C7H11O-2H]+;109.1007:[C8H15-2H]+;111.0799:[C7H11O]+;111.1176:[C8H16-H]+;113.0593:[C6H7O2+H]+H+;119.0851:[C9H8+2H]+H+;121.064:[C8H7O+H]+H+;121.0996:[C9H15-2H]+;123.0801:[C8H10O]+H+;123.1169:[C9H15]+;125.0602:[C7H6O2+2H]+H+;125.0957:[C8H15O-2H]+;125.1303:[C9H18-H]+;129.0695:[C10H9]+;131.0854:[C10H9+H]+H+;133.1006:[C10H11+H]+H+;135.0817:[C9H10O]+H+;135.1172:[C10H17-2H]+;136.12:[C10H17-H]+;137.1337:[C10H17]+;143.0847:[C11H10]+H+;145.1001:[C11H10+2H]+H+;149.0965:[C10H11O+H]+H+;149.1331:[C11H19-2H]+;159.0791:[C11H12O-H]+;161.0962:[C11H12O]+H+;163.1108:[C11H15O]+;163.1471:[C12H21-2H]+;175.1111:[C12H15O]+;201.1276:[C14H15O+H]+H+;217.158:[C15H19O+H]+H+;230.1644:[C16H19O+2H]+H+;257.1874:[C18H23O+H]+H+;272.2071:[C19H25O+2H]+H+;351.2578:[C25H37O-2H]+;369.268:[C25H38O2-H]+;393.3476:[C29H47-2H]+;395.3671:[C29H47]+;411.3598:[C29H46O]+H+;412.3626:[C29H46O+H]+H+;413.375:[C29H48O]+H+;414.3731:[C29H48O+H]+H+ UHFFFAOYSA JDRGHECKJUSWSU 891.5012829115016 41.0391_122.8;55.054_129.0;57.0698_139.4;69.0702_160.3;71.0852_164.4;79.0549_174.8;81.0696_874.1;82.0725_83.3;83.0856_104.1;85.0665_87.4;85.1014_228.9;91.0533_179.0;93.0696_541.1;95.0855_999.0;96.089_91.6;97.0643_181.1;97.1011_333.0;105.0698_707.6;107.0494_291.4;107.085_582.8;109.0642_95.7;109.1007_603.6;111.0799_141.5;111.1176_291.4;113.0593_89.5;119.0851_160.3;121.064_179.0;121.0996_416.2;123.0801_135.3;123.1169_291.4;125.0602_124.9;125.0957_228.9;125.1303_131.1;129.0695_141.5;131.0854_228.9;133.1006_374.6;135.0817_249.7;135.1172_312.2;136.12_145.7;137.1337_102.0;143.0847_145.7;145.1001_374.6;149.0965_204.0;149.1331_270.6;159.0791_145.7;161.0962_116.5;163.1108_249.7;163.1471_208.1;175.1111_457.9;201.1276_102.0;217.158_95.7;230.1644_89.5;257.1874_133.2;272.2071_85.3;351.2578_124.9;369.268_93.7;393.3476_83.3;395.3671_437.1;411.3598_520.3;412.3626_145.7;413.375_312.2;414.3731_102.0 62 93 1833 1833_CNP0180745 0.6954171421565456 0.8942025660191278 InChI=1S/C29H48O2/c1-19(2)7-6-8-20(3)23-9-10-24-22-18-27(31)26-17-21(13-16-30)11-14-29(26,5)25(22)12-15-28(23,24)4/h17,19-25,30H,6-16,18H2,1-5H3 796.0;796.0;348.0;796.0;348.0;1244.0;1044.0;1044.0;1044.0;796.0;348.0;1244.0;1044.0;1044.0;896.0;1392.0;796.0;1244.0;1492.0;1044.0;1392.0;1044.0;1392.0;1044.0;1492.0;1156.0;1044.0;1056.0;1044.0;1044.0;1392.0;1144.0;796.0;1392.0;1244.0;1044.0;1044.0;1044.0;1044.0;1244.0;1044.0;1044.0;1244.0;1044.0;1056.0;1044.0;1044.0;1156.0;1056.0;1044.0;1044.0;796.0;908.0;796.0;1303.0;1103.0;360.0;460.0;743.0;843.0 2 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428.365430776 CNP0075429 C29H48O2 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UHFFFAOYSA PXPABZUEASBGNN 883.4824778983435 41.0391_122.8;55.054_129.0;57.0698_139.4;69.0702_160.3;71.0852_164.4;79.0549_174.8;81.0696_874.1;82.0725_83.3;83.0856_104.1;85.0665_87.4;85.1014_228.9;91.0533_179.0;93.0696_541.1;95.0855_999.0;96.089_91.6;97.0643_181.1;97.1011_333.0;105.0698_707.6;107.0494_291.4;107.085_582.8;109.0642_95.7;109.1007_603.6;111.0799_141.5;111.1176_291.4;113.0593_89.5;119.0851_160.3;121.064_179.0;121.0996_416.2;123.0801_135.3;123.1169_291.4;125.0602_124.9;125.0957_228.9;125.1303_131.1;126.0621_83.3;133.1006_374.6;135.0817_249.7;135.1172_312.2;136.12_145.7;137.1337_102.0;147.1168_333.0;149.0965_204.0;149.1331_270.6;159.0791_145.7;161.0962_116.5;163.1108_249.7;163.1471_208.1;175.1111_457.9;201.1276_102.0;217.158_95.7;230.1644_89.5;257.1874_133.2;272.2071_85.3;351.2578_124.9;369.268_93.7;393.3476_83.3;395.3671_437.1;411.3598_520.3;412.3626_145.7;413.375_312.2;414.3731_102.0 60 93 1833 1833_CNP0075429 0.9047787624636199 0.8905306397598042 InChI=1S/C29H48O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-22-16-26-29(31-26)17-21(30)12-15-28(29,6)25(22)13-14-27(23,24)5/h16,18-21,23-26,30H,7-15,17H2,1-6H3 796.0;796.0;696.0;796.0;696.0;1244.0;1044.0;896.0;796.0;1392.0;348.0;1244.0;1044.0;896.0;1392.0;796.0;1404.0;1392.0;1244.0;1492.0;1044.0;1392.0;796.0;1392.0;1492.0;1156.0;1244.0;1056.0;1044.0;1044.0;1256.0;796.0;1044.0;1408.0;1320.0;1244.0;1144.0;1044.0;1244.0;1044.0;1392.0;1144.0;1156.0;1056.0;1256.0;1244.0;1244.0;1056.0;1492.0;1244.0;1144.0;1044.0;1044.0;1244.0;908.0;796.0;1280.0;1080.0;360.0;460.0;720.0;820.0 2 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428.365430776 CNP0158888 C29H48O2 41.0391:[C3H6-H]+;55.054:[C4H8-H]+;57.0698:[C4H8]+H+;69.0702:[C5H10-H]+;71.0852:[C5H10]+H+;79.0549:[C6H9-2H]+;81.0696:[C6H9]+;82.0725:[C6H12-2H]+;83.0856:[C6H12-H]+;85.0665:[C5H9O]+;85.1014:[C6H13]+;93.0696:[C7H11-2H]+;95.0855:[C7H11]+;96.089:[C7H14-2H]+;97.0643:[C6H8O]+H+;97.1011:[C7H14-H]+;101.0591:[C5H8O2]+H+;107.0494:[C7H6O]+H+;107.085:[C8H13-2H]+;109.0642:[C7H10O-H]+;109.1007:[C8H13]+;111.0799:[C7H10O]+H+;111.1176:[C8H16-H]+;113.0593:[C6H9O2]+;115.0755:[C6H9O2+H]+H+;121.064:[C8H10O-H]+;121.0996:[C9H15-2H]+;123.0801:[C8H10O]+H+;123.1169:[C9H15]+;125.0602:[C7H9O2]+;125.0957:[C8H10O+2H]+H+;125.1303:[C9H18-H]+;126.0621:[C7H9O2]+H+;133.1006:[C10H14-H]+;135.0817:[C9H11O]+;135.1172:[C10H17-2H]+;136.12:[C10H17-H]+;137.1337:[C10H17]+;145.1001:[C11H15-2H]+;147.1168:[C11H15]+;149.0965:[C10H12O]+H+;149.1331:[C11H15+H]+H+;159.0791:[C11H12O-H]+;161.0962:[C11H12O]+H+;163.1108:[C11H12O+2H]+H+;163.1471:[C12H21-2H]+;173.1319:[C13H19-2H]+;175.1111:[C12H14O]+H+;201.1276:[C14H18O-H]+;201.1648:[C15H23-2H]+;217.158:[C15H19O+H]+H+;230.1644:[C16H21O]+H+;257.1874:[C18H25O]+;257.2285:[C19H31-2H]+;272.2071:[C19H25O+2H]+H+;369.268:[C25H38O2-H]+;393.3476:[C29H47-2H]+;395.3671:[C29H47]+;411.3598:[C29H46O]+H+;412.3626:[C29H46O+H]+H+;413.375:[C29H48O]+H+;414.3731:[C29H48O+H]+H+ UHFFFAOYSA ORSGOYIZHGXIIP 879.8545722832998 41.0391_122.8;55.054_129.0;57.0698_139.4;69.0702_160.3;71.0852_164.4;79.0549_174.8;81.0696_874.1;82.0725_83.3;83.0856_104.1;85.0665_87.4;85.1014_228.9;93.0696_541.1;95.0855_999.0;96.089_91.6;97.0643_181.1;97.1011_333.0;101.0591_147.8;107.0494_291.4;107.085_582.8;109.0642_95.7;109.1007_603.6;111.0799_141.5;111.1176_291.4;113.0593_89.5;115.0755_137.4;121.064_179.0;121.0996_416.2;123.0801_135.3;123.1169_291.4;125.0602_124.9;125.0957_228.9;125.1303_131.1;126.0621_83.3;133.1006_374.6;135.0817_249.7;135.1172_312.2;136.12_145.7;137.1337_102.0;145.1001_374.6;147.1168_333.0;149.0965_204.0;149.1331_270.6;159.0791_145.7;161.0962_116.5;163.1108_249.7;163.1471_208.1;173.1319_228.9;175.1111_457.9;201.1276_102.0;201.1648_118.6;217.158_95.7;230.1644_89.5;257.1874_133.2;257.2285_93.7;272.2071_85.3;369.268_93.7;393.3476_83.3;395.3671_437.1;411.3598_520.3;412.3626_145.7;413.375_312.2;414.3731_102.0 62 93 1833 1833_CNP0158888 0.7733125076133486 0.8751324132264906 InChI=1S/C29H48O2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29/h12,21-22,30H,9-11,13-19H2,1-8H3 696.0;348.0;448.0;348.0;448.0;1932.0;1160.0;448.0;348.0;1056.0;448.0;1684.0;1584.0;796.0;696.0;1256.0;696.0;2032.0;1772.0;1932.0;1324.0;796.0;1224.0;348.0;2296.0;1268.0;1156.0;1572.0;796.0;1932.0;1256.0;348.0;2032.0;1168.0;1068.0;1268.0;708.0;2032.0;896.0;796.0;1168.0;1068.0;1268.0;708.0;1168.0;808.0;708.0;1672.0;708.0;808.0;708.0;708.0;708.0;1160.0;1280.0;1080.0;360.0;460.0;720.0;820.0 2 41.0391:[C]([C])=[C];55.054:C([C])([C])=[C];57.0698:C([C])([C])=[C];69.0702:[C]([C])=C([C])[C];71.0852:[C]([C])=C([C])[C];79.0549:[C][C][c][c][c][C];81.0696:[C][C][C][C]([C])[C];82.0725:[C]([C][C])=C([C])[C];83.0856:[C]([C][C])=C([C])[C];85.0665:[C]([C])C([C])([C])[O];85.1014:[C]([C][C])=C([C])[C];91.0533:c([C])([c][C])[c][c][C];93.0696:c([C])([c][C])[c][c][C];95.0855:[C]([C][C][C][C])=[C][C];96.089:[C]([C][C][C][C])=[C][C];97.0643:[C]([C])C([C])([C][C])[O];97.1011:[C]([C][C][C][C])=[C][C];105.0698:[C][C]c([c][C])[c][c][C];107.0494:[C]1[C][c][c]OC1([C])[C];107.085:[C][C]c([c][C])[c][c][C];109.0642:c([C])([c][C])c([c][C])[O];109.1007:[C]([C][C][C]([C])[C])=[C][C];111.0799:c([C])([c][C])c([c][C])[O];111.1176:[C]([C][C][C][C])=C([C])[C];113.0593:c([C])(c([C])[c][O])[c][O];119.0851:c1([C])c([C])[c][c]c([C])[c]1;121.064:c1([C])[c]c(c([C])[c][c]1)[O];123.0801:[C]([C])C1([C])[C][C][c][c]O1;123.1169:[C]([C][C][C]([C])[C][C])=[C][C];125.0602:[C][C]c(c([C])[c][O])[c][O];125.0957:[C]([C][C][C]([C])[O])[C]([C])[C];125.1303:[C]([C][C][C]([C])[C])=C([C])[C];126.0621:[C][C]c(c([C])[c][O])[c][O];129.0695:c1([C])c([C])[c]c([C])c([C])[c]1;131.0854:c1([C])c([C])[c]c([C])c([C])[c]1;133.1006:c1([C])c([C])[c]c([C])c([C])[c]1;135.0817:c1([C])c([C])[c][c]c([C])c1[O];135.1172:[C][C]c([c][C])[c]c([C])[c][C];136.12:[C]([C][C][C]([C])[C][C][C])=[C][C];137.1337:[C]([C][C][C]([C])[C][C][C])=[C][C];143.0847:[C][C]c1c([C])[c]c([C])c([C])[c]1;145.1001:[C][C]c1c([C])[c]c([C])c([C])[c]1;147.1168:[C][C]c1c([C])[c]c([C])c([C])[c]1;149.0965:c1([C])c([C])[c]c([C])c([C])c1[O];159.0791:[C][C]c1c([C])[c]c([C])c([C])c1[O];161.0962:[C][C]c1c([C])c(c([C])c([C])[c]1)[O];163.1108:[C][C]c1c([C])c(c([C])c([C])[c]1)[O];175.1111:[C]1[C]c([c][C])c(c([C])[c][C])O[C]1[C];201.1276:[C]1[C]c2c([C])[c]c([C])c([C])c2OC1([C])[C];217.158:[C]([C])C1([C])[C][C]c2c([C])[c]c([C])c([C])c2O1;230.1644:[C][C][C]C1([C])[C][C]c2c([C])[c]c([C])c([C])c2O1;257.1874:[C]([C][C]C1([C])[C][C]c2c([C])[c]c([C])c([C])c2O1)[C][C];272.2071:[C]([C][C]C1([C])[C][C]c2c([C])[c]c([C])c([C])c2O1)[C]([C])[C];369.268:[C][C][C][C][C][C][C][C]([C])[C][C][C]C1([C])[C][C]c2c([C])c(c([C])c([C])c2O1)[O];393.3476:[C]([C][C][C]([C])[C][C][C][C]([C])[C][C][C][C]([C])[C][C]c1c([C])[c]c([C])c([C])[c]1)=C([C])[C];395.3671:[C]([C][C][C]([C])[C][C][C][C]([C])[C][C][C][C]([C])[C][C]c1c([C])[c]c([C])c([C])[c]1)=C([C])[C];411.3598:[C]([C][C][C]([C])[C][C][C][C]([C])[C][C][C]C1([C])[C][C]c2c([C])[c]c([C])c([C])c2O1)=C([C])[C];412.3626:[C]([C][C][C]([C])[C][C][C][C]([C])[C][C][C]C1([C])[C][C]c2c([C])[c]c([C])c([C])c2O1)=C([C])[C];413.375:[C]([C][C][C]([C])[C][C][C][C]([C])[C][C][C][C]([C])[C][C]c1c([C])c(c([C])c([C])[c]1)[O])=C([C])[C];414.3731:[C]([C][C][C]([C])[C][C][C][C]([C])[C][C][C][C]([C])[C][C]c1c([C])c(c([C])c([C])[c]1)[O])=C([C])[C] 428.365430776 CNP0426886 C29H48O2 41.0391:[C3H4]+H+;55.054:[C4H7]+;57.0698:[C4H7+H]+H+;69.0702:[C5H9]+;71.0852:[C5H9+H]+H+;79.0549:[C6H7]+;81.0696:[C6H11-2H]+;82.0725:[C6H11-H]+;83.0856:[C6H11]+;85.0665:[C5H9O]+;85.1014:[C6H11+H]+H+;91.0533:[C7H8-H]+;93.0696:[C7H8]+H+;95.0855:[C7H12-H]+;96.089:[C7H12]+;97.0643:[C6H11O-2H]+;97.1011:[C7H12]+H+;105.0698:[C8H10-H]+;107.0494:[C7H9O-2H]+;107.085:[C8H10]+H+;109.0642:[C7H10O-H]+;109.1007:[C8H14-H]+;111.0799:[C7H10O]+H+;111.1176:[C8H15]+;113.0593:[C6H7O2+H]+H+;119.0851:[C9H8+2H]+H+;121.064:[C8H7O+H]+H+;123.0801:[C8H11O]+;123.1169:[C9H16-H]+;125.0602:[C7H8O2]+H+;125.0957:[C8H15O-2H]+;125.1303:[C9H17]+;126.0621:[C7H8O2+H]+H+;129.0695:[C10H10-H]+;131.0854:[C10H10]+H+;133.1006:[C10H10+2H]+H+;135.0817:[C9H10O]+H+;135.1172:[C10H13+H]+H+;136.12:[C10H18-2H]+;137.1337:[C10H18-H]+;143.0847:[C11H12-H]+;145.1001:[C11H12]+H+;147.1168:[C11H12+2H]+H+;149.0965:[C10H12O]+H+;159.0791:[C11H12O-H]+;161.0962:[C11H14O-H]+;163.1108:[C11H14O]+H+;175.1111:[C12H16O-H]+;201.1276:[C14H17O]+;217.158:[C15H19O+H]+H+;230.1644:[C16H21O]+H+;257.1874:[C18H25O]+;272.2071:[C19H27O]+H+;369.268:[C25H39O2-2H]+;393.3476:[C29H47-2H]+;395.3671:[C29H47]+;411.3598:[C29H46O]+H+;412.3626:[C29H46O+H]+H+;413.375:[C29H48O]+H+;414.3731:[C29H48O+H]+H+ UHFFFAOYSA ZYCUYLKDCYFZAS 864.6409463669088 41.0391_122.8;55.054_129.0;57.0698_139.4;69.0702_160.3;71.0852_164.4;79.0549_174.8;81.0696_874.1;82.0725_83.3;83.0856_104.1;85.0665_87.4;85.1014_228.9;91.0533_179.0;93.0696_541.1;95.0855_999.0;96.089_91.6;97.0643_181.1;97.1011_333.0;105.0698_707.6;107.0494_291.4;107.085_582.8;109.0642_95.7;109.1007_603.6;111.0799_141.5;111.1176_291.4;113.0593_89.5;119.0851_160.3;121.064_179.0;123.0801_135.3;123.1169_291.4;125.0602_124.9;125.0957_228.9;125.1303_131.1;126.0621_83.3;129.0695_141.5;131.0854_228.9;133.1006_374.6;135.0817_249.7;135.1172_312.2;136.12_145.7;137.1337_102.0;143.0847_145.7;145.1001_374.6;147.1168_333.0;149.0965_204.0;159.0791_145.7;161.0962_116.5;163.1108_249.7;175.1111_457.9;201.1276_102.0;217.158_95.7;230.1644_89.5;257.1874_133.2;272.2071_85.3;369.268_93.7;393.3476_83.3;395.3671_437.1;411.3598_520.3;412.3626_145.7;413.375_312.2;414.3731_102.0 60 93 1833 1833_CNP0426886 0.6901329757288059 0.8714877205974738 InChI=1S/C29H48O2/c1-7-20(18(2)3)9-8-19(4)24-12-13-25-23-11-10-21-16-22(30)17-27(31)29(21,6)26(23)14-15-28(24,25)5/h16,18-20,23-27,31H,7-15,17H2,1-6H3 796.0;796.0;696.0;796.0;696.0;1244.0;1044.0;896.0;796.0;1392.0;348.0;1244.0;1044.0;896.0;1492.0;796.0;1492.0;1056.0;1244.0;1256.0;1044.0;1492.0;796.0;1392.0;1056.0;1244.0;1256.0;1044.0;696.0;1392.0;796.0;796.0;1244.0;1056.0;1044.0;1044.0;1044.0;1244.0;1392.0;1044.0;1156.0;1056.0;1256.0;1044.0;1056.0;1408.0;1492.0;1156.0;1244.0;1044.0;1044.0;908.0;796.0;1203.0;1103.0;360.0;460.0;743.0;843.0 2 41.0391:[C]([C])[C];55.054:[C]([C])[C][C];57.0698:[C]([C])[C][C];69.0702:[C]([C])([C])[C][C];71.0852:[C]([C])([C])[C][C];79.0549:[C]1[C][C][C]([C])[C]1;81.0696:[C]1[C][C][C]([C])[C]1;82.0725:[C]([C])([C])[C]([C])[C];83.0856:[C]([C])([C])[C]([C])[C];85.0665:[C]([C])[C]([C])[C][O];85.1014:[C]([C])[C][C]([C])[C];93.0696:[C]1[C][C]C([C])([C])[C]1;95.0855:[C]1[C][C]C([C])([C])[C]1;96.089:[C]([C])[C]([C])[C]([C])[C];97.0643:[C][C][C]=[C]C([C])=O;97.1011:[C]([C])[C]([C])[C]([C])[C];101.0591:[C]([C][C]([C][C])[O])=O;107.0494:[C]1=[C]C([C][C][C]1[C])=O;107.085:[C]1[C][C]([C][C])[C]([C])[C]1;109.0642:[C]1=[C]C([C][C][C]1[C])=O;109.1007:[C]1[C][C]([C][C])[C]([C])[C]1;111.0799:[C][C][C][C]([C])[C]([C])[O];111.1176:[C]([C][C][C])[C][C]([C])[C];113.0593:[C]([C][C]([C]([C])[C])[O])=O;121.064:C1([C])=[C]C([C][C][C]1[C])=O;121.0996:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;123.0801:C1([C])=[C]C([C][C][C]1[C])=O;123.1169:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;125.0602:[C]1=[C]C([C][C]([C]1[C])[O])=O;125.0957:[C][C]C(=[C])[C]([C])[C]([C])[O];125.1303:[C]([C][C][C])[C]([C])[C]([C])[C];126.0621:[C]1=[C]C([C][C]([C]1[C])[O])=O;133.1006:[C]1[C][C]C2([C])[C][C][C][C][C]12;135.0817:[C][C]C1=[C]C([C][C][C]1[C])=O;135.1172:[C]1[C][C]C2([C])[C][C][C][C][C]12;136.12:[C]1[C][C]C2([C])[C][C][C][C][C]12;137.1337:[C]1[C][C]([C]([C])[C])C([C])([C])[C]1;147.1168:[C]1[C][C]C2([C])[C][C][C][C]([C])[C]12;149.0965:[C]1[C]C(=[C]C([C])=O)[C]([C])[C][C]1;149.1331:[C]1[C][C]C2([C])[C][C][C][C]([C])[C]12;159.0791:[C]1[C]C2=[C]C([C][C]C2([C])[C][C]1)=O;161.0962:[C]1[C]C2=[C]C([C][C]C2([C])[C][C]1)=O;163.1108:[C]1[C]C2=[C]C([C][C]C2([C])[C][C]1)=O;163.1471:[C]1[C][C]([C][C])C2([C])[C][C][C][C][C]12;175.1111:[C]1[C]C2=[C]C([C][C]C2([C])[C]([C])[C]1)=O;201.1648:[C]1[C][C][C]([C])[C]2[C][C]C3([C])[C][C][C][C]3[C]12;217.158:[C]1[C]C(=[C])C([C])([C]2[C][C][C]([C])[C][C]12)[C]([C])[O];230.1644:[C]1[C]C2=[C]C([C][C]C2([C])[C]3[C][C][C]([C])[C][C]13)=O;255.2105:[C]1[C]C(=[C])[C]([C])[C]2[C][C]C3([C])[C]([C][C][C]3[C]12)[C]([C])[C];257.1874:[C]1[C]C(=[C]C([C])=O)[C]([C])[C]2[C][C]C3([C])[C][C][C][C]3[C]12;257.2285:[C]1[C]C(=[C])[C]([C])[C]2[C][C]C3([C])[C]([C][C][C]3[C]12)[C]([C])[C];272.2071:[C]1[C]C2=[C]C([C][C]C2([C])[C]3[C][C]C4([C])[C][C][C][C]4[C]13)=O;369.268:[C]([C][C]([C])[C]1[C][C][C]2[C]3[C][C]C4=[C]C([C][C](C4([C])[C]3[C][C]C12[C])[O])=O)[C][C];393.3476:[C]([C])[C]([C][C][C]([C])[C]1[C][C][C]2[C]3[C][C]C4=[C][C][C][C]C4([C])[C]3[C][C]C12[C])[C]([C])[C];395.3671:[C]([C])[C]([C][C][C]([C])[C]1[C][C][C]2[C]3[C][C]C4=[C][C][C][C]C4([C])[C]3[C][C]C12[C])[C]([C])[C];411.3598:[C]([C])[C]([C][C][C]([C])[C]1[C][C][C]2[C]3[C][C]C4=[C]C([C][C]C4([C])[C]3[C][C]C12[C])=O)[C]([C])[C];412.3626:[C]([C])[C]([C][C][C]([C])[C]1[C][C][C]2[C]3[C][C]C4=[C]C([C][C]C4([C])[C]3[C][C]C12[C])=O)[C]([C])[C];413.375:[C]([C])[C]([C][C][C]([C])[C]1[C][C][C]2[C]3[C][C]C4=[C][C][C][C](C4([C])[C]3[C][C]C12[C])[O])[C]([C])[C];414.3731:[C]([C])[C]([C][C][C]([C])[C]1[C][C][C]2[C]3[C][C]C4=[C][C][C][C](C4([C])[C]3[C][C]C12[C])[O])[C]([C])[C] 428.365430776 CNP0299485 C29H48O2 41.0391:[C3H6-H]+;55.054:[C4H8-H]+;57.0698:[C4H8]+H+;69.0702:[C5H10-H]+;71.0852:[C5H10]+H+;79.0549:[C6H9-2H]+;81.0696:[C6H9]+;82.0725:[C6H12-2H]+;83.0856:[C6H12-H]+;85.0665:[C5H8O]+H+;85.1014:[C6H13]+;93.0696:[C7H11-2H]+;95.0855:[C7H11]+;96.089:[C7H14-2H]+;97.0643:[C6H7O+H]+H+;97.1011:[C7H14-H]+;101.0591:[C5H7O2+H]+H+;107.0494:[C7H6O]+H+;107.085:[C8H13-2H]+;109.0642:[C7H6O+2H]+H+;109.1007:[C8H13]+;111.0799:[C7H12O-H]+;111.1176:[C8H16-H]+;113.0593:[C6H8O2]+H+;121.064:[C8H8O]+H+;121.0996:[C9H15-2H]+;123.0801:[C8H8O+2H]+H+;123.1169:[C9H15]+;125.0602:[C7H8O2]+H+;125.0957:[C8H12O]+H+;125.1303:[C9H18-H]+;126.0621:[C7H8O2+H]+H+;133.1006:[C10H15-2H]+;135.0817:[C9H10O]+H+;135.1172:[C10H15]+;136.12:[C10H15]+H+;137.1337:[C10H17]+;147.1168:[C11H17-2H]+;149.0965:[C10H12O]+H+;149.1331:[C11H17]+;159.0791:[C11H12O-H]+;161.0962:[C11H12O]+H+;163.1108:[C11H12O+2H]+H+;163.1471:[C12H19]+;175.1111:[C12H14O]+H+;201.1648:[C15H22-H]+;217.158:[C15H22O-H]+;230.1644:[C16H20O+H]+H+;255.2105:[C19H29-2H]+;257.1874:[C18H25O]+;257.2285:[C19H29]+;272.2071:[C19H25O+2H]+H+;369.268:[C25H38O2-H]+;393.3476:[C29H46-H]+;395.3671:[C29H46]+H+;411.3598:[C29H46O]+H+;412.3626:[C29H46O+H]+H+;413.375:[C29H48O]+H+;414.3731:[C29H48O+H]+H+ UHFFFAOYSA GFTSVPYPUNKPOP 861.0399478936024 41.0391_122.8;55.054_129.0;57.0698_139.4;69.0702_160.3;71.0852_164.4;79.0549_174.8;81.0696_874.1;82.0725_83.3;83.0856_104.1;85.0665_87.4;85.1014_228.9;93.0696_541.1;95.0855_999.0;96.089_91.6;97.0643_181.1;97.1011_333.0;101.0591_147.8;107.0494_291.4;107.085_582.8;109.0642_95.7;109.1007_603.6;111.0799_141.5;111.1176_291.4;113.0593_89.5;121.064_179.0;121.0996_416.2;123.0801_135.3;123.1169_291.4;125.0602_124.9;125.0957_228.9;125.1303_131.1;126.0621_83.3;133.1006_374.6;135.0817_249.7;135.1172_312.2;136.12_145.7;137.1337_102.0;147.1168_333.0;149.0965_204.0;149.1331_270.6;159.0791_145.7;161.0962_116.5;163.1108_249.7;163.1471_208.1;175.1111_457.9;201.1648_118.6;217.158_95.7;230.1644_89.5;255.2105_99.9;257.1874_133.2;257.2285_93.7;272.2071_85.3;369.268_93.7;393.3476_83.3;395.3671_437.1;411.3598_520.3;412.3626_145.7;413.375_312.2;414.3731_102.0 59 93 1833 1833_CNP0299485 0.8901680081876033 0.8648676216518548 InChI=1S/C29H48O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-22-16-26-29(31-26)17-21(30)12-15-28(29,6)25(22)13-14-27(23,24)5/h8-9,18-26,30H,7,10-17H2,1-6H3 796.0;696.0;696.0;696.0;696.0;1244.0;796.0;696.0;696.0;1392.0;348.0;1244.0;796.0;696.0;1392.0;696.0;1404.0;1492.0;1244.0;1392.0;796.0;1392.0;348.0;1392.0;1492.0;1156.0;1244.0;1056.0;796.0;1044.0;1256.0;696.0;1044.0;1244.0;1156.0;1044.0;1044.0;1044.0;1244.0;1492.0;1044.0;1156.0;1056.0;1044.0;1156.0;1244.0;1044.0;1056.0;1156.0;1244.0;708.0;796.0;1280.0;1080.0;360.0;460.0;720.0;820.0 2 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428.365430776 CNP0126857 C29H48O2 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UHFFFAOYSA PXFPSLRSGJGOPC 854.4992135648636 41.0391_122.8;55.054_129.0;57.0698_139.4;69.0702_160.3;71.0852_164.4;79.0549_174.8;81.0696_874.1;82.0725_83.3;83.0856_104.1;85.0665_87.4;85.1014_228.9;93.0696_541.1;95.0855_999.0;96.089_91.6;97.0643_181.1;97.1011_333.0;101.0591_147.8;107.0494_291.4;107.085_582.8;109.0642_95.7;109.1007_603.6;111.0799_141.5;111.1176_291.4;113.0593_89.5;115.0755_137.4;121.064_179.0;121.0996_416.2;123.0801_135.3;123.1169_291.4;125.0602_124.9;125.0957_228.9;125.1303_131.1;126.0621_83.3;133.1006_374.6;135.0817_249.7;135.1172_312.2;136.12_145.7;137.1337_102.0;147.1168_333.0;149.0965_204.0;149.1331_270.6;161.0962_116.5;163.1108_249.7;163.1471_208.1;175.1111_457.9;201.1648_118.6;217.158_95.7;230.1644_89.5;257.1874_133.2;257.2285_93.7;272.2071_85.3;369.268_93.7;393.3476_83.3;395.3671_437.1;411.3598_520.3;412.3626_145.7;413.375_312.2;414.3731_102.0 58 93 1833 1833_CNP0126857 0.7712750597636648 0.8636586694943582 InChI=1S/C29H48O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-22-17-27(31)26-16-21(30)12-14-29(26,6)25(22)13-15-28(23,24)5/h8-9,18-26,30H,7,10-17H2,1-6H3 796.0;696.0;696.0;696.0;696.0;1244.0;796.0;696.0;696.0;1392.0;348.0;1156.0;796.0;696.0;1044.0;696.0;1492.0;1492.0;1244.0;1392.0;796.0;796.0;348.0;1392.0;1492.0;1156.0;1244.0;1056.0;796.0;1044.0;1256.0;696.0;1044.0;1244.0;1156.0;1044.0;1044.0;1044.0;1244.0;1492.0;1044.0;1156.0;1056.0;1044.0;1156.0;1244.0;1044.0;1056.0;1156.0;1244.0;708.0;796.0;1303.0;1103.0;360.0;460.0;743.0;843.0 2 41.0391:[C]([C])[C];55.054:[C]=[C][C][C];57.0698:[C]([C])([C])[C];69.0702:[C]([C])[C][C]=[C];71.0852:[C]([C])([C])[C][C];79.0549:[C]1[C][C][C]([C])[C]1;81.0696:[C](=[C])[C][C]([C])[C];82.0725:[C](=[C])[C][C]([C])[C];83.0856:[C](=[C])[C][C]([C])[C];85.0665:[C]([C][C][O])[C][C];85.1014:[C]([C])[C][C]([C])[C];93.0696:[C]1[C][C][C][C][C]1[C];95.0855:[C](=[C])[C]([C])[C]([C])[C];96.089:[C](=[C])[C]([C])[C]([C])[C];97.0643:[C]1[C][C]([C][C][C]1)[O];97.1011:[C](=[C])[C]([C])[C]([C])[C];101.0591:[C]([C])([C][C][C]=O)[O];107.0494:[C]1[C]C([C][C]([C])[C]1)=O;107.085:[C]1[C][C]([C][C])[C]([C])[C]1;109.0642:[C]1[C]C([C][C]([C])[C]1)=O;109.1007:[C](=[C][C][C])[C][C]([C])[C];111.0799:[C]1[C][C]([C][C][C]1[C])[O];111.1176:[C]([C])[C]([C]=[C])[C]([C])[C];113.0593:[C]([C])([C][C]C([C])=O)[O];115.0755:[C]([C])([C][C]C([C])=O)[O];121.064:[C]1[C][C][C][C]([C]=O)[C]1[C];121.0996:[C](=[C][C]([C])[C])[C][C]([C])[C];123.0801:[C]1[C][C][C][C]([C]=O)[C]1[C];123.1169:[C](=[C][C][C])[C]([C])[C]([C])[C];125.0602:[C]1[C][C]([C][C]([C]=O)[C]1)[O];125.0957:[C]1[C][C][C][C]([C]=O)[C]1[C];125.1303:[C](=[C][C][C])[C]([C])[C]([C])[C];126.0621:[C]1[C][C]([C][C]([C]=O)[C]1)[O];133.1006:[C]=[C][C]([C])[C]1[C][C][C][C]1[C];135.0817:[C]1[C][C][C][C](C([C])=O)[C]1[C];135.1172:[C]=[C][C]([C])[C]1[C][C][C][C]1[C];136.12:[C]=[C][C]([C])[C]1[C][C][C][C]1[C];137.1337:[C](=[C][C]([C])[C])[C]([C])[C]([C])[C];147.1168:[C]1[C][C]C2([C])[C][C][C][C]([C])[C]12;149.0965:[C]([C])C1([C])[C][C][C]C([C]1[C])=O;149.1331:[C]1[C][C]C2([C])[C][C][C][C]([C])[C]12;161.0962:[C]1[C][C][C][C]2C([C][C][C]C12[C])=O;163.1108:[C]1[C][C][C][C]2C([C][C][C]C12[C])=O;163.1471:[C]1[C][C]([C][C])C2([C])[C][C][C][C][C]12;175.1111:[C]1[C][C][C][C]2C([C][C][C]([C])C12[C])=O;201.1648:[C]=[C][C]([C])[C]1[C][C][C]2[C]([C])[C][C][C]C12[C];217.158:[C]1[C][C]C2([C])[C][C][C]3[C]([C]C([C][C]3[C])=O)[C]12;230.1644:[C]1[C][C][C][C]2C([C][C]3[C][C]([C])[C][C][C]3C12[C])=O;257.1874:[C]([C])[C]1[C]2[C]C([C]3[C][C][C][C]C3([C])[C]2[C][C][C]1[C])=O;257.2285:[C](=[C][C]([C])[C]1[C][C][C]2[C][C][C][C]C12[C])[C]([C])[C]([C])[C];272.2071:[C]1[C][C]C2([C])[C][C][C]3[C]([C]C([C]4[C][C][C][C]C34[C])=O)[C]12;369.268:[C](=[C][C]([C])[C]1[C][C][C]2[C]3[C]C([C]4[C][C]([C][C]C4([C])[C]3[C][C]C12[C])[O])=O)[C][C];393.3476:[C]([C])[C]([C]=[C][C]([C])[C]1[C][C][C]2[C]3[C][C][C]4[C][C][C][C]C4([C])[C]3[C][C]C12[C])[C]([C])[C];395.3671:[C]([C])[C]([C]=[C][C]([C])[C]1[C][C][C]2[C]3[C][C][C]4[C][C][C][C]C4([C])[C]3[C][C]C12[C])[C]([C])[C];411.3598:[C]([C])[C]([C]=[C][C]([C])[C]1[C][C][C]2[C]3[C]C([C]4[C][C][C][C]C4([C])[C]3[C][C]C12[C])=O)[C]([C])[C];412.3626:[C]([C])[C]([C]=[C][C]([C])[C]1[C][C][C]2[C]3[C]C([C]4[C][C][C][C]C4([C])[C]3[C][C]C12[C])=O)[C]([C])[C];413.375:[C]([C])[C]([C]=[C][C]([C])[C]1[C][C][C]2[C]3[C][C][C]4[C][C]([C][C]C4([C])[C]3[C][C]C12[C])[O])[C]([C])[C];414.3731:[C]([C])[C]([C]=[C][C]([C])[C]1[C][C][C]2[C]3[C][C][C]4[C][C]([C][C]C4([C])[C]3[C][C]C12[C])[O])[C]([C])[C] 428.365430776 CNP0233775 C29H48O2 41.0391:[C3H6-H]+;55.054:[C4H6]+H+;57.0698:[C4H8]+H+;69.0702:[C5H8]+H+;71.0852:[C5H10]+H+;79.0549:[C6H9-2H]+;81.0696:[C6H10-H]+;82.0725:[C6H10]+;83.0856:[C6H10]+H+;85.0665:[C5H9O]+;85.1014:[C6H13]+;93.0696:[C7H10-H]+;95.0855:[C7H12-H]+;96.089:[C7H12]+;97.0643:[C6H9O]+;97.1011:[C7H12]+H+;101.0591:[C5H7O2+H]+H+;107.0494:[C7H8O-H]+;107.085:[C8H13-2H]+;109.0642:[C7H8O]+H+;109.1007:[C8H14-H]+;111.0799:[C7H12O-H]+;111.1176:[C8H15]+;113.0593:[C6H9O2]+;115.0755:[C6H9O2+H]+H+;121.064:[C8H10O-H]+;121.0996:[C9H15-2H]+;123.0801:[C8H10O]+H+;123.1169:[C9H16-H]+;125.0602:[C7H9O2]+;125.0957:[C8H10O+2H]+H+;125.1303:[C9H16]+H+;126.0621:[C7H9O2]+H+;133.1006:[C10H15-2H]+;135.0817:[C9H12O-H]+;135.1172:[C10H15]+;136.12:[C10H15]+H+;137.1337:[C10H17]+;147.1168:[C11H17-2H]+;149.0965:[C10H14O-H]+;149.1331:[C11H17]+;161.0962:[C11H14O-H]+;163.1108:[C11H14O]+H+;163.1471:[C12H19]+;175.1111:[C12H16O-H]+;201.1648:[C15H23-2H]+;217.158:[C15H21O]+;230.1644:[C16H22O]+;257.1874:[C18H26O-H]+;257.2285:[C19H31-2H]+;272.2071:[C19H27O]+H+;369.268:[C25H38O2-H]+;393.3476:[C29H47-2H]+;395.3671:[C29H47]+;411.3598:[C29H46O]+H+;412.3626:[C29H46O+H]+H+;413.375:[C29H48O]+H+;414.3731:[C29H48O+H]+H+ UHFFFAOYSA OBHXMPNLHXYZMO 853.3047548500774 41.0391_122.8;55.054_129.0;57.0698_139.4;69.0702_160.3;71.0852_164.4;79.0549_174.8;81.0696_874.1;82.0725_83.3;83.0856_104.1;85.0665_87.4;85.1014_228.9;93.0696_541.1;95.0855_999.0;96.089_91.6;97.0643_181.1;97.1011_333.0;101.0591_147.8;107.0494_291.4;107.085_582.8;109.0642_95.7;109.1007_603.6;111.0799_141.5;111.1176_291.4;113.0593_89.5;115.0755_137.4;121.064_179.0;121.0996_416.2;123.0801_135.3;123.1169_291.4;125.0602_124.9;125.0957_228.9;125.1303_131.1;126.0621_83.3;133.1006_374.6;135.0817_249.7;135.1172_312.2;136.12_145.7;137.1337_102.0;147.1168_333.0;149.0965_204.0;149.1331_270.6;161.0962_116.5;163.1108_249.7;163.1471_208.1;175.1111_457.9;201.1648_118.6;217.158_95.7;230.1644_89.5;257.1874_133.2;257.2285_93.7;272.2071_85.3;369.268_93.7;393.3476_83.3;395.3671_437.1;411.3598_520.3;412.3626_145.7;413.375_312.2;414.3731_102.0 58 93 1833 1833_CNP0233775 0.8726619966498862 0.8628760399465089 InChI=1S/C29H48O2/c1-7-20(18(2)3)9-8-19(4)24-12-13-25-23-11-10-21-16-22(30)14-15-28(21,5)26(23)17-27(31)29(24,25)6/h16,18-20,23-27,31H,7-15,17H2,1-6H3 796.0;796.0;696.0;796.0;696.0;1244.0;1044.0;896.0;796.0;1392.0;348.0;1539.0;1439.0;1244.0;896.0;1392.0;796.0;1539.0;796.0;1244.0;696.0;1044.0;1044.0;796.0;1492.0;796.0;1244.0;696.0;1044.0;1044.0;796.0;1492.0;796.0;1244.0;1144.0;1044.0;1539.0;1439.0;1144.0;1392.0;1244.0;1539.0;796.0;696.0;1639.0;796.0;1392.0;1144.0;1044.0;908.0;796.0;1203.0;1103.0;360.0;460.0;743.0;843.0 2 41.0391:[C]([C])[C];55.054:[C]([C])[C][C];57.0698:[C]([C])[C][C];69.0702:[C]([C])([C])[C][C];71.0852:[C]([C])([C])[C][C];79.0549:[C]1[C][C][C]([C])[C]1;81.0696:[C]1[C][C][C]([C])[C]1;82.0725:[C]([C])([C])[C]([C])[C];83.0856:[C]([C])([C])[C]([C])[C];85.0665:[C]([C][C][O])[C][C];85.1014:[C]([C])[C][C]([C])[C];91.0533:[C]1[C][C][C]=[C][C]1[C];93.0696:[C]1[C][C][C]=[C][C]1[C];95.0855:[C][C][C]([C])[C][C][C];96.089:[C]([C])[C]([C])[C]([C])[C];97.0643:[C]([C][C]=O)[C]([C])[C];97.1011:[C]([C])[C]([C])[C]([C])[C];105.0698:[C]1[C][C][C]=C([C])[C]1[C];107.0494:[C]1[C]C([C]=[C][C]1[C])=O;107.085:[C]1[C][C]([C][C])[C]([C])[C]1;109.0642:[C]1[C]C([C]=[C][C]1[C])=O;109.1007:[C]1[C][C]([C][C])[C]([C])[C]1;111.0799:[C]1[C][C]C([C])([C]1)[C][O];111.1176:[C]([C][C][C])[C][C]([C])[C];119.0851:[C]1[C]C(=[C])C([C])([C])[C][C]1;121.064:[C]1[C]C([C]=C([C])[C]1[C])=O;121.0996:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;123.0801:[C]1[C]C([C]=C([C])[C]1[C])=O;123.1169:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;125.0957:[C]1[C][C]C([C])([C]1)[C]([C])[O];125.1303:[C]([C][C][C])[C]([C])[C]([C])[C];133.1006:[C]1[C]C(=[C])C([C])([C])[C]([C])[C]1;135.0817:[C][C]C1=[C]C([C][C][C]1[C])=O;135.1172:[C][C][C]([C])[C]1[C][C][C][C]1[C];136.12:[C][C][C]([C])[C]1[C][C][C][C]1[C];137.1337:[C][C][C]([C])[C]1[C][C][C][C]1[C];145.1001:[C]1[C]C2=[C][C][C][C]C2([C])[C][C]1;147.1168:[C]1[C]C2=[C][C][C][C]C2([C])[C][C]1;149.0965:[C]1[C]C2=[C]C([C][C][C]2[C][C]1)=O;149.1331:[C]1[C]C(=[C])C([C])([C][C])[C]([C])[C]1;159.0791:[C]1[C]C2=[C]C([C][C][C]2[C]([C])[C]1)=O;159.1165:[C]1[C]C2=[C][C][C][C]C2([C])[C]([C])[C]1;161.0962:[C]1[C]C2=[C]C([C][C]C2([C])[C][C]1)=O;163.1108:[C]1[C]C2=[C]C([C][C]C2([C])[C][C]1)=O;163.1471:[C]1[C]C2=[C][C][C][C]C2([C])[C]([C])[C]1;175.1111:[C]1[C]C2=[C]C([C][C]C2([C])[C]([C])[C]1)=O;217.158:[C]([C])[C][C]([C])[C]([C])C1([C])[C][C]C([C]=C1[C])=O;230.1644:[C]1[C]C(=[C])[C]([C])[C]2[C][C](C3([C])[C][C][C][C]3[C]12)[O];257.1874:[C]1[C]C2=[C]C([C][C]C2([C])[C]([C])[C]1[C]3[C][C][C][C]3[C])=O;272.2071:[C]1[C]C2=[C]C([C][C]C2([C])[C]3[C][C]C4([C])[C][C][C][C]4[C]13)=O;369.268:[C]([C][C]([C])[C]1[C][C][C]2[C]3[C][C]C4=[C]C([C][C]C4([C])[C]3[C][C](C12[C])[O])=O)[C][C];393.3476:[C]([C])[C]([C][C][C]([C])[C]1[C][C][C]2[C]3[C][C]C4=[C][C][C][C]C4([C])[C]3[C][C]C12[C])[C]([C])[C];395.3671:[C]([C])[C]([C][C][C]([C])[C]1[C][C][C]2[C]3[C][C]C4=[C][C][C][C]C4([C])[C]3[C][C]C12[C])[C]([C])[C];411.3598:[C]([C])[C]([C][C][C]([C])[C]1[C][C][C]2[C]3[C][C]C4=[C]C([C][C]C4([C])[C]3[C][C]C12[C])=O)[C]([C])[C];412.3626:[C]([C])[C]([C][C][C]([C])[C]1[C][C][C]2[C]3[C][C]C4=[C]C([C][C]C4([C])[C]3[C][C]C12[C])=O)[C]([C])[C];413.375:[C]([C])[C]([C][C][C]([C])[C]1[C][C][C]2[C]3[C][C]C4=[C][C][C][C]C4([C])[C]3[C][C](C12[C])[O])[C]([C])[C];414.3731:[C]([C])[C]([C][C][C]([C])[C]1[C][C][C]2[C]3[C][C]C4=[C][C][C][C]C4([C])[C]3[C][C](C12[C])[O])[C]([C])[C] 428.365430776 CNP0299853 C29H48O2 41.0391:[C3H6-H]+;55.054:[C4H8-H]+;57.0698:[C4H8]+H+;69.0702:[C5H10-H]+;71.0852:[C5H10]+H+;79.0549:[C6H9-2H]+;81.0696:[C6H9]+;82.0725:[C6H12-2H]+;83.0856:[C6H12-H]+;85.0665:[C5H8O]+H+;85.1014:[C6H13]+;91.0533:[C7H8-H]+;93.0696:[C7H8]+H+;95.0855:[C7H13-2H]+;96.089:[C7H14-2H]+;97.0643:[C6H8O]+H+;97.1011:[C7H14-H]+;105.0698:[C8H10-H]+;107.0494:[C7H8O-H]+;107.085:[C8H13-2H]+;109.0642:[C7H8O]+H+;109.1007:[C8H13]+;111.0799:[C7H11O]+;111.1176:[C8H16-H]+;119.0851:[C9H12-H]+;121.064:[C8H10O-H]+;121.0996:[C9H15-2H]+;123.0801:[C8H10O]+H+;123.1169:[C9H15]+;125.0957:[C8H13O]+;125.1303:[C9H18-H]+;133.1006:[C10H14-H]+;135.0817:[C9H12O-H]+;135.1172:[C10H17-2H]+;136.12:[C10H17-H]+;137.1337:[C10H17]+;145.1001:[C11H14-H]+;147.1168:[C11H14]+H+;149.0965:[C10H11O+H]+H+;149.1331:[C11H16]+H+;159.0791:[C11H13O-2H]+;159.1165:[C12H16-H]+;161.0962:[C11H14O-H]+;163.1108:[C11H14O]+H+;163.1471:[C12H16+2H]+H+;175.1111:[C12H16O-H]+;217.158:[C15H21O]+;230.1644:[C16H23O-H]+;257.1874:[C18H25O]+;272.2071:[C19H25O+2H]+H+;369.268:[C25H38O2-H]+;393.3476:[C29H46-H]+;395.3671:[C29H46]+H+;411.3598:[C29H46O]+H+;412.3626:[C29H46O+H]+H+;413.375:[C29H48O]+H+;414.3731:[C29H48O+H]+H+ UHFFFAOYSA IULLRLIZPZAIAB 852.5315078046249 41.0391_122.8;55.054_129.0;57.0698_139.4;69.0702_160.3;71.0852_164.4;79.0549_174.8;81.0696_874.1;82.0725_83.3;83.0856_104.1;85.0665_87.4;85.1014_228.9;91.0533_179.0;93.0696_541.1;95.0855_999.0;96.089_91.6;97.0643_181.1;97.1011_333.0;105.0698_707.6;107.0494_291.4;107.085_582.8;109.0642_95.7;109.1007_603.6;111.0799_141.5;111.1176_291.4;119.0851_160.3;121.064_179.0;121.0996_416.2;123.0801_135.3;123.1169_291.4;125.0957_228.9;125.1303_131.1;133.1006_374.6;135.0817_249.7;135.1172_312.2;136.12_145.7;137.1337_102.0;145.1001_374.6;147.1168_333.0;149.0965_204.0;149.1331_270.6;159.0791_145.7;159.1165_478.7;161.0962_116.5;163.1108_249.7;163.1471_208.1;175.1111_457.9;217.158_95.7;230.1644_89.5;257.1874_133.2;272.2071_85.3;369.268_93.7;393.3476_83.3;395.3671_437.1;411.3598_520.3;412.3626_145.7;413.375_312.2;414.3731_102.0 57 93 1833 1833_CNP0299853 0.932849603547633 0.8619862550174889 InChI=1S/C29H48O2/c1-7-20(18(2)3)16-27(31)19(4)24-10-11-25-23-9-8-21-17-22(30)12-14-28(21,5)26(23)13-15-29(24,25)6/h8-9,17-20,22-27,30-31H,7,10-16H2,1-6H3 796.0;796.0;696.0;796.0;696.0;1244.0;1044.0;896.0;796.0;796.0;348.0;1156.0;1056.0;1044.0;1044.0;1144.0;1144.0;1320.0;1408.0;1244.0;796.0;808.0;696.0;708.0;1056.0;1044.0;1244.0;960.0;1044.0;1060.0;1144.0;1492.0;1244.0;796.0;1044.0;1044.0;908.0;1156.0;1056.0;1256.0;1144.0;1308.0;1156.0;1244.0;1056.0;796.0;696.0;1044.0;1056.0;796.0;1392.0;1308.0;1144.0;696.0;808.0;696.0;1144.0;348.0;796.0;720.0;920.0;360.0;460.0 2 41.0391:[C]([C])[C];55.054:[C]([C])([C])[C];57.0698:[C]([C])([C])[C];69.0702:[C]([C])([C])[C][C];71.0852:[C]([C])([C])[C][C];79.0549:[C]1[C][C][C]([C])[C]1;81.0696:[C]1[C][C][C]([C])[C]1;82.0725:[C]([C])([C])[C]([C])[C];83.0856:[C]([C])([C])[C]([C])[C];85.0665:[C]([C])[C][C][C][O];85.1014:[C]([C])[C][C]([C])[C];91.0533:[C]1[C][C][C]=[C][C]1[C];93.0696:[C]1[C][C][C]=[C][C]1[C];95.0855:[C]1[C][C]C([C])([C])[C]1;96.089:[C]1[C][C]C([C])([C])[C]1;97.0643:[C]1[C][C]([C]=[C][C]1)[O];97.1011:[C]1[C][C]C([C])([C])[C]1;105.0698:[C]1[C][C][C]=C([C])[C]1[C];107.0494:[C]1[C][C]([C]=C([C])[C]1)[O];107.085:[C]1[C][C]C([C])([C][C])[C]1;109.0642:[C]1[C][C]([C]=[C][C]1[C])[O];109.1007:[C]([C])[C]([C][C])[C]([C])[C];111.0799:[C]1[C][C]([C]=[C][C]1[C])[O];111.1176:[C]([C])[C]([C][C])[C]([C])[C];119.0851:[C]=[C]C1=[C][C][C][C][C]1[C];121.064:[C]=[C]C1=[C][C]([C][C][C]1)[O];121.0996:[C]1[C][C]([C][C])C([C])([C])[C]1;123.0801:[C]1[C][C]([C]=C([C])[C]1[C])[O];123.1169:[C]1[C][C]([C][C])C([C])([C])[C]1;125.0957:[C]1[C][C]([C]=C([C])[C]1[C])[O];125.1303:[C]1[C][C]([C][C])C([C])([C])[C]1;131.0854:[C]1=[C]C(=[C])C([C])([C][C])[C][C]1;133.1006:[C]1[C][C]C2([C])[C][C][C][C][C]12;135.0817:[C]=[C]C1=[C][C]([C][C][C]1[C])[O];135.1172:[C]1[C][C]C2([C])[C][C][C][C][C]12;136.12:[C]1[C][C]C2([C])[C][C][C][C][C]12;137.1337:[C]([C])[C]([C][C][C][C])[C]([C])[C];143.0847:[C]1=[C]C2=[C][C][C][C]C2([C])[C][C]1;145.1001:[C]1=[C]C2=[C][C][C][C]C2([C])[C][C]1;147.1168:[C]1=[C]C2=[C][C][C][C]C2([C])[C][C]1;149.0965:[C]1=[C]C2=[C][C]([C][C][C]2[C][C]1)[O];149.1331:[C]1[C][C]C2([C])[C][C][C][C]([C])[C]12;157.1009:[C]1=[C]C2=[C][C][C][C]C2([C])[C]([C])[C]1;159.0791:[C]1=[C]C2=[C][C]([C][C][C]2[C]([C])[C]1)[O];159.1165:[C]1=[C]C2=[C][C][C][C]C2([C])[C]([C])[C]1;161.0962:[C]1=[C]C2=[C][C]([C][C]C2([C])[C][C]1)[O];163.1108:[C]1=[C]C2=[C][C]([C][C]C2([C])[C][C]1)[O];163.1471:[C]1[C][C]([C][C])C2([C])[C][C][C][C][C]12;173.1319:[C]1=[C]C2=[C][C][C][C]C2([C])[C]([C][C])[C]1;175.1111:[C]1=[C]C2=[C][C]([C][C]C2([C])[C]([C])[C]1)[O];186.1367:[C]1=[C]C(=[C])C([C])([C])[C]2[C][C][C]([C])[C][C]12;201.1648:[C]1=[C][C][C]([C])[C]2[C][C]C3([C])[C][C][C][C]3[C]12;217.158:[C]1=[C]C2=[C][C]([C][C][C]2[C]3[C][C][C]([C])[C][C]13)[O];230.1644:[C]1=[C]C2=[C][C]([C][C]C2([C])[C]3[C][C][C]([C])[C][C]13)[O];255.2105:[C]1=[C]C2=[C][C][C][C]C2([C])[C]3[C][C]C4([C])[C][C][C][C]4[C]13;257.1874:[C]1=[C]C2=[C][C]([C][C][C]2[C]3[C][C]C4([C])[C][C][C][C]4[C]13)[O];257.2285:[C]1=[C]C(=[C])C([C])([C])[C]2[C][C]C3([C])[C]([C][C][C]3[C]12)[C][C];272.2071:[C]1=[C]C2=[C][C]([C][C]C2([C])[C]3[C][C]C4([C])[C][C][C][C]4[C]13)[O];369.268:[C]1=[C]C2=[C][C]([C][C]C2([C])[C]3[C][C]C4([C])[C]([C][C][C]4[C]13)[C]([C])[C]([C][C][C])[O])[O];393.3476:[C]([C])[C]([C][C][C]([C])[C]1[C][C][C]2[C]3[C]=[C]C4=[C][C][C][C]C4([C])[C]3[C][C]C12[C])[C]([C])[C];395.3671:[C]([C])[C]([C][C][C]([C])[C]1[C][C][C]2[C]3[C]=[C]C4=[C][C][C][C]C4([C])[C]3[C][C]C12[C])[C]([C])[C];411.3598:[C]([C])[C]([C][C]([C]([C])[C]1[C][C][C]2[C]3[C]=[C]C4=[C][C][C][C]C4([C])[C]3[C][C]C12[C])[O])[C]([C])[C];412.3626:[C]([C])[C]([C][C]([C]([C])[C]1[C][C][C]2[C]3[C]=[C]C4=[C][C][C][C]C4([C])[C]3[C][C]C12[C])[O])[C]([C])[C] 428.365430776 CNP0310199 C29H48O2 41.0391:[C3H6-H]+;55.054:[C4H8-H]+;57.0698:[C4H8]+H+;69.0702:[C5H10-H]+;71.0852:[C5H10]+H+;79.0549:[C6H9-2H]+;81.0696:[C6H9]+;82.0725:[C6H12-2H]+;83.0856:[C6H12-H]+;85.0665:[C5H10O-H]+;85.1014:[C6H13]+;91.0533:[C7H8-H]+;93.0696:[C7H8]+H+;95.0855:[C7H11]+;96.089:[C7H11]+H+;97.0643:[C6H7O+H]+H+;97.1011:[C7H11+H]+H+;105.0698:[C8H9]+;107.0494:[C7H8O-H]+;107.085:[C8H13-2H]+;109.0642:[C7H10O-H]+;109.1007:[C8H14-H]+;111.0799:[C7H10O]+H+;111.1176:[C8H14]+H+;119.0851:[C9H10]+H+;121.064:[C8H9O]+;121.0996:[C9H15-2H]+;123.0801:[C8H11O]+;123.1169:[C9H15]+;125.0957:[C8H11O+H]+H+;125.1303:[C9H15+H]+H+;131.0854:[C10H12-H]+;133.1006:[C10H15-2H]+;135.0817:[C9H12O-H]+;135.1172:[C10H15]+;136.12:[C10H15]+H+;137.1337:[C10H19-2H]+;143.0847:[C11H12-H]+;145.1001:[C11H12]+H+;147.1168:[C11H12+2H]+H+;149.0965:[C10H11O+H]+H+;149.1331:[C11H16]+H+;157.1009:[C12H14-H]+;159.0791:[C11H13O-2H]+;159.1165:[C12H14]+H+;161.0962:[C11H14O-H]+;163.1108:[C11H14O]+H+;163.1471:[C12H19]+;173.1319:[C13H16]+H+;175.1111:[C12H16O-H]+;186.1367:[C14H18]+;201.1648:[C15H20]+H+;217.158:[C15H19O+H]+H+;230.1644:[C16H22O]+;255.2105:[C19H25+H]+H+;257.1874:[C18H24O]+H+;257.2285:[C19H27+H]+H+;272.2071:[C19H27O]+H+;369.268:[C25H38O2-H]+;393.3476:[C29H44]+H+;395.3671:[C29H44+2H]+H+;411.3598:[C29H46O]+H+;412.3626:[C29H46O+H]+H+ UHFFFAOYSA CEUDUKDULPDRSW 851.6523900031777 41.0391_122.8;55.054_129.0;57.0698_139.4;69.0702_160.3;71.0852_164.4;79.0549_174.8;81.0696_874.1;82.0725_83.3;83.0856_104.1;85.0665_87.4;85.1014_228.9;91.0533_179.0;93.0696_541.1;95.0855_999.0;96.089_91.6;97.0643_181.1;97.1011_333.0;105.0698_707.6;107.0494_291.4;107.085_582.8;109.0642_95.7;109.1007_603.6;111.0799_141.5;111.1176_291.4;119.0851_160.3;121.064_179.0;121.0996_416.2;123.0801_135.3;123.1169_291.4;125.0957_228.9;125.1303_131.1;131.0854_228.9;133.1006_374.6;135.0817_249.7;135.1172_312.2;136.12_145.7;137.1337_102.0;143.0847_145.7;145.1001_374.6;147.1168_333.0;149.0965_204.0;149.1331_270.6;157.1009_249.7;159.0791_145.7;159.1165_478.7;161.0962_116.5;163.1108_249.7;163.1471_208.1;173.1319_228.9;175.1111_457.9;186.1367_91.6;201.1648_118.6;217.158_95.7;230.1644_89.5;255.2105_99.9;257.1874_133.2;257.2285_93.7;272.2071_85.3;369.268_93.7;393.3476_83.3;395.3671_437.1;411.3598_520.3;412.3626_145.7 63 93 1833 1833_CNP0310199 0.9535728880213908 0.8598151259461083 InChI=1S/C29H48O2/c1-18(2)23(30)9-7-19(3)21-11-13-27(6)25-10-8-22-20(4)24(31)12-14-28(22)17-29(25,28)16-15-26(21,27)5/h18-22,24-25,31H,7-17H2,1-6H3 796.0;796.0;696.0;1044.0;1144.0;1492.0;1244.0;1144.0;1044.0;348.0;1144.0;1244.0;1044.0;1044.0;1044.0;1044.0;1492.0;1244.0;1244.0;1044.0;796.0;1091.0;1492.0;1244.0;1244.0;1044.0;1044.0;1144.0;1492.0;1592.0;1244.0;1144.0;1044.0;1492.0;1492.0;1244.0;1156.0;1244.0;1044.0;1244.0;1156.0;1244.0;1256.0;1492.0;1592.0;1156.0;1244.0;1044.0;1144.0;796.0;1203.0;1103.0;360.0;460.0;743.0;843.0 2 41.0391:[C]([C])[C];55.054:[C][C][C][C];57.0698:[C][C][C][C];69.0702:[C]([C])([C])[C][C];71.0852:[C]([C])([C])[C][C];79.0549:[C]([C])[C]1[C][C]1[C];81.0696:[C][C][C][C]([C])[C];82.0725:[C][C][C][C]([C])[C];83.0856:[C][C][C][C]([C])[C];85.0665:[C]([C])([C])C([C])=O;85.1014:[C][C][C][C]([C])[C];93.0696:[C]1[C][C][C]([C])[C]1[C];95.0855:[C]1[C][C][C]([C])[C]1[C];96.089:[C]1[C][C][C]([C])[C]1[C];97.0643:[C]([C][C]([C])[C])[C]=O;97.1011:[C][C][C]([C])[C][C][C];105.0698:[C]1[C][C]C2([C])[C][C]2[C]1;107.085:[C]1[C][C]C([C])([C])[C]1[C];109.0642:[C]([C][C]([C])[C][C])[C]=O;109.1007:[C]1[C][C]C([C])([C])[C]1[C];111.0799:[C]([C][C][C])C([C][C])=O;111.1176:[C]([C][C][C])[C][C]([C])[C];119.0851:[C]1[C][C]C2([C][C])[C][C]2[C]1;121.0996:[C]1[C][C]([C][C])[C]([C])[C]1[C];123.0801:[C]([C][C]([C])[C])C([C][C])=O;123.1169:[C]1[C][C]([C][C])[C]([C])[C]1[C];125.0957:[C]([C][C]([C])[C])C([C][C])=O;125.1303:[C]1[C][C]([C][C])[C]([C])[C]1[C];133.1006:[C]1[C][C]C2([C])[C]C2([C][C])[C]1;135.0817:[C]1[C][C]([C]([C])[C]C12[C][C]2)[O];135.1172:[C]1[C][C]([C]([C])[C])[C]([C])[C]1[C];136.12:[C]1[C][C]([C]([C])[C])[C]([C])[C]1[C];137.1337:[C]1[C][C]([C]([C])[C])[C]([C])[C]1[C];147.1168:[C]1[C][C]C2([C][C])[C]C2([C][C])[C]1;149.0965:[C]1[C][C]([C]([C])[C]C12[C][C]2[C])[O];149.1331:[C]1[C][C]([C]([C])[C])C([C])([C])[C]1[C];159.1165:[C]1[C][C]2[C]([C])[C][C][C]C32[C][C]3[C]1;161.0962:[C]1[C][C]2[C][C]([C][C]C32[C][C]3[C]1)[O];163.1108:[C]1[C][C]2[C][C]([C][C]C32[C][C]3[C]1)[O];163.1471:[C]1[C][C]([C]([C])[C])C([C])([C][C])[C]1[C];173.1319:[C]1[C][C]2[C]([C])[C][C][C]C32[C]C3([C])[C]1;175.1111:[C]1[C][C]2[C][C]([C][C]C32[C]C3([C])[C]1)[O];186.1367:[C]1[C][C]2[C]([C])[C][C][C]C32[C]C3([C][C])[C]1;201.1648:[C]1[C][C]C2([C][C])[C]C32[C][C][C]([C])[C]([C])[C]13;230.1644:[C]1[C][C]([C]([C])[C]C12[C]C32[C][C][C]([C])[C]([C])[C]3)[O];255.2105:[C]1[C][C]2[C]([C])[C][C][C]C32[C]C43[C][C][C]([C])C([C])([C])[C]14;257.1874:[C]1[C][C]2[C][C]([C][C]C32[C]C43[C][C][C]([C])C([C])([C])[C]14)[O];257.2285:[C]1[C][C][C]2[C]C32[C][C]C4([C])[C]([C][C]C4([C])[C]13)[C]([C])[C];272.2071:[C]1[C][C]2[C][C]([C][C]C32[C]C43[C][C][C]([C])C([C])([C][C])[C]14)[O];369.268:[C]([C][C][C]1[C][C]C2([C])[C]3[C][C][C]4[C]([C])[C]([C][C]C54[C]C35[C][C]C12[C])[O])[C]=O;393.3476:[C]([C][C]([C])[C]1[C][C]C2([C])[C]3[C][C][C]4[C]([C])[C][C][C]C54[C]C35[C][C]C12[C])[C][C]([C])[C];395.3671:[C]([C][C]([C])[C]1[C][C]C2([C])[C]3[C][C][C]4[C]([C])[C][C][C]C54[C]C35[C][C]C12[C])[C][C]([C])[C];411.3598:[C]([C][C]([C])[C]1[C][C]C2([C])[C]3[C][C][C]4[C]([C])[C][C][C]C54[C]C35[C][C]C12[C])C([C]([C])[C])=O;412.3626:[C]([C][C]([C])[C]1[C][C]C2([C])[C]3[C][C][C]4[C]([C])[C][C][C]C54[C]C35[C][C]C12[C])C([C]([C])[C])=O;413.375:[C]([C][C]([C])[C]1[C][C]C2([C])[C]3[C][C][C]4[C]([C])[C]([C][C]C54[C]C35[C][C]C12[C])[O])[C][C]([C])[C];414.3731:[C]([C][C]([C])[C]1[C][C]C2([C])[C]3[C][C][C]4[C]([C])[C]([C][C]C54[C]C35[C][C]C12[C])[O])[C][C]([C])[C] 428.365430776 CNP0154970 C29H48O2 41.0391:[C3H6-H]+;55.054:[C4H8-H]+;57.0698:[C4H8]+H+;69.0702:[C5H9]+;71.0852:[C5H9+H]+H+;79.0549:[C6H8-H]+;81.0696:[C6H11-2H]+;82.0725:[C6H11-H]+;83.0856:[C6H11]+;85.0665:[C5H9O]+;85.1014:[C6H11+H]+H+;93.0696:[C7H11-2H]+;95.0855:[C7H11]+;96.089:[C7H11]+H+;97.0643:[C6H9O]+;97.1011:[C7H13]+;105.0698:[C8H10-H]+;107.085:[C8H13-2H]+;109.0642:[C7H11O-2H]+;109.1007:[C8H13]+;111.0799:[C7H12O-H]+;111.1176:[C8H15]+;119.0851:[C9H12-H]+;121.0996:[C9H15-2H]+;123.0801:[C8H13O-2H]+;123.1169:[C9H15]+;125.0957:[C8H13O]+;125.1303:[C9H15+H]+H+;133.1006:[C10H14-H]+;135.0817:[C9H13O-2H]+;135.1172:[C10H17-2H]+;136.12:[C10H17-H]+;137.1337:[C10H17]+;147.1168:[C11H16-H]+;149.0965:[C10H14O-H]+;149.1331:[C11H19-2H]+;159.1165:[C12H16-H]+;161.0962:[C11H15O-2H]+;163.1108:[C11H15O]+;163.1471:[C12H21-2H]+;173.1319:[C13H18-H]+;175.1111:[C12H17O-2H]+;186.1367:[C14H20-2H]+;201.1648:[C15H22-H]+;230.1644:[C16H24O-2H]+;255.2105:[C19H28-H]+;257.1874:[C18H27O-2H]+;257.2285:[C19H29]+;272.2071:[C19H29O-H]+;369.268:[C25H38O2-H]+;393.3476:[C29H46-H]+;395.3671:[C29H46]+H+;411.3598:[C29H46O]+H+;412.3626:[C29H46O+H]+H+;413.375:[C29H48O]+H+;414.3731:[C29H48O+H]+H+ UHFFFAOYSA ZRKCGAGDWUJBNN 849.5072893685867 41.0391_122.8;55.054_129.0;57.0698_139.4;69.0702_160.3;71.0852_164.4;79.0549_174.8;81.0696_874.1;82.0725_83.3;83.0856_104.1;85.0665_87.4;85.1014_228.9;93.0696_541.1;95.0855_999.0;96.089_91.6;97.0643_181.1;97.1011_333.0;105.0698_707.6;107.085_582.8;109.0642_95.7;109.1007_603.6;111.0799_141.5;111.1176_291.4;119.0851_160.3;121.0996_416.2;123.0801_135.3;123.1169_291.4;125.0957_228.9;125.1303_131.1;133.1006_374.6;135.0817_249.7;135.1172_312.2;136.12_145.7;137.1337_102.0;147.1168_333.0;149.0965_204.0;149.1331_270.6;159.1165_478.7;161.0962_116.5;163.1108_249.7;163.1471_208.1;173.1319_228.9;175.1111_457.9;186.1367_91.6;201.1648_118.6;230.1644_89.5;255.2105_99.9;257.1874_133.2;257.2285_93.7;272.2071_85.3;369.268_93.7;393.3476_83.3;395.3671_437.1;411.3598_520.3;412.3626_145.7;413.375_312.2;414.3731_102.0 56 93 1833 1833_CNP0154970 0.760144758987959 0.8595985963775783 InChI=1S/C29H48O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-22-17-27(31)26-16-21(30)12-14-29(26,6)25(22)13-15-28(23,24)5/h8-9,18-20,22-27,31H,7,10-17H2,1-6H3 796.0;696.0;696.0;696.0;696.0;1244.0;796.0;696.0;696.0;1392.0;348.0;1244.0;796.0;696.0;1144.0;696.0;1492.0;1244.0;796.0;796.0;696.0;348.0;1392.0;1492.0;1156.0;1244.0;1056.0;796.0;1044.0;1256.0;696.0;1044.0;1244.0;1156.0;1044.0;1044.0;1044.0;1244.0;1492.0;1044.0;1156.0;1056.0;1044.0;1156.0;1244.0;1244.0;1056.0;1156.0;1244.0;708.0;796.0;1203.0;1103.0;360.0;460.0;743.0;843.0 2 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428.365430776 CNP0114056 C29H48O2 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428.365430776 CNP0266852 C29H48O2 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UHFFFAOYSA QPZGFCIOPOCRRK 841.3572981702868 41.0391_122.8;55.054_129.0;57.0698_139.4;69.0702_160.3;71.0852_164.4;79.0549_174.8;81.0696_874.1;82.0725_83.3;83.0856_104.1;85.0665_87.4;85.1014_228.9;93.0696_541.1;95.0855_999.0;96.089_91.6;97.0643_181.1;97.1011_333.0;101.0591_147.8;107.0494_291.4;107.085_582.8;109.0642_95.7;109.1007_603.6;111.0799_141.5;111.1176_291.4;113.0593_89.5;115.0755_137.4;121.064_179.0;121.0996_416.2;123.0801_135.3;123.1169_291.4;125.0602_124.9;125.0957_228.9;125.1303_131.1;126.0621_83.3;133.1006_374.6;135.0817_249.7;135.1172_312.2;136.12_145.7;137.1337_102.0;147.1168_333.0;149.0965_204.0;149.1331_270.6;161.0962_116.5;163.1108_249.7;163.1471_208.1;175.1111_457.9;217.158_95.7;230.1644_89.5;257.1874_133.2;257.2285_93.7;272.2071_85.3;369.268_93.7;393.3476_83.3;395.3671_437.1;411.3598_520.3;412.3626_145.7;413.375_312.2;414.3731_102.0 57 93 1833 1833_CNP0266852 0.7076363157220166 0.8488183874982825 InChI=1S/C29H48O2/c1-18(2)25(30)11-8-19(3)21-12-16-29(7)24-10-9-22-20(4)26(31)14-15-27(22,5)23(24)13-17-28(21,29)6/h10,18-23,26,31H,8-9,11-17H2,1-7H3 796.0;796.0;696.0;1044.0;1144.0;1492.0;1244.0;1144.0;1044.0;348.0;1144.0;1244.0;1044.0;1044.0;1044.0;1044.0;1492.0;1156.0;1244.0;1044.0;796.0;1091.0;1492.0;1156.0;1244.0;1044.0;796.0;1144.0;1492.0;1244.0;1144.0;1044.0;1408.0;1244.0;1156.0;1244.0;1044.0;1144.0;1156.0;1244.0;1256.0;1244.0;1508.0;1156.0;1244.0;1044.0;1144.0;796.0;1203.0;1103.0;360.0;460.0;743.0;843.0 2 41.0391:[C]([C])[C];55.054:[C][C][C][C];57.0698:[C][C][C][C];69.0702:[C]([C])([C])[C][C];71.0852:[C]([C])([C])[C][C];79.0549:[C]([C])[C]([C])[C]=[C];81.0696:[C][C][C][C]([C])[C];82.0725:[C][C][C][C]([C])[C];83.0856:[C][C][C][C]([C])[C];85.0665:[C]([C])([C])C([C])=O;85.1014:[C][C][C][C]([C])[C];93.0696:[C]1[C][C][C]([C])[C]1[C];95.0855:[C]1[C][C][C]([C])[C]1[C];96.089:[C]1[C][C][C]([C])[C]1[C];97.0643:[C]([C][C]([C])[C])[C]=O;97.1011:[C][C][C]([C])[C][C][C];105.0698:[C]=1[C][C]C([C])([C])[C][C]1;107.085:[C]1[C][C][C]([C])[C][C]1[C];109.0642:[C]1[C][C]([C][C][C]1[C])[O];109.1007:[C]1[C][C]C([C])([C])[C]1[C];111.0799:[C]([C][C][C])C([C][C])=O;111.1176:[C]([C][C][C])[C][C]([C])[C];119.0851:[C]1[C][C]C(=[C])[C]([C])[C]1[C];121.0996:[C]1[C][C][C]([C])[C]([C])[C]1[C];123.0801:[C]([C][C]([C])[C])C([C][C])=O;123.1169:[C]1[C][C]([C][C])[C]([C])[C]1[C];125.0957:[C]1[C][C]([C]([C])[C][C]1[C])[O];125.1303:[C]1[C][C]([C][C])[C]([C])[C]1[C];133.1006:[C]=1[C][C]C([C])([C])[C]([C][C])[C]1;135.1172:[C]1[C][C]([C]([C])[C])[C]([C])[C]1[C];136.12:[C]1[C][C]([C]([C])[C])[C]([C])[C]1[C];137.1337:[C]1[C][C]([C]([C])[C])[C]([C])[C]1[C];147.1168:[C]1[C][C]C2([C])[C][C][C][C]C12[C];149.1331:[C]1[C][C]([C]([C])[C])C([C])([C])[C]1[C];159.1165:[C]=1[C][C]2[C]([C])[C][C][C]C2([C])[C][C]1;161.0962:[C]=1[C][C]2[C][C]([C][C]C2([C])[C][C]1)[O];163.1108:[C]=1[C][C]2[C][C]([C][C]C2([C])[C][C]1)[O];163.1471:[C]1[C][C]C2([C])[C][C][C]C(=[C])C12[C];173.1319:[C]=1[C][C]2[C]([C])[C][C][C]C2([C])[C]([C])[C]1;175.1111:[C]=1[C][C]2[C][C]([C][C]C2([C])[C]([C])[C]1)[O];186.1367:[C]=1[C][C]2[C]([C])[C][C][C]C2([C])[C]([C][C])[C]1;201.1648:[C]([C])=C1[C][C][C]C2([C])[C]([C][C]C12[C])[C][C];230.1644:[C]([C][C]([C])[C]1[C][C]C2([C])[C][C][C][C]C12[C])[C]=O;255.2105:[C]=1[C][C]2[C]([C])[C][C][C]C2([C])[C]3[C][C][C]([C])C([C])([C])C13;257.1874:[C]=1[C][C]2[C][C]([C][C]C2([C])[C]3[C][C][C]([C])C([C])([C])C13)[O];257.2285:[C]=1[C][C][C]([C])[C]2[C][C]C3([C])[C]([C][C]C3([C])C12)[C]([C])[C];272.2071:[C]=1[C][C]2[C][C]([C][C]C2([C])[C]3[C][C][C]([C])C([C])([C][C])C13)[O];369.268:[C]=1[C][C]2[C]([C])[C]([C][C]C2([C])[C]3[C][C]C4([C])[C]([C][C]C4([C])C13)[C][C][C][C]=O)[O];393.3476:[C]=1[C][C]2[C]([C])[C][C][C]C2([C])[C]3[C][C]C4([C])[C]([C][C]C4([C])C13)[C]([C])[C][C][C][C]([C])[C];395.3671:[C]=1[C][C]2[C]([C])[C][C][C]C2([C])[C]3[C][C]C4([C])[C]([C][C]C4([C])C13)[C]([C])[C][C][C][C]([C])[C];411.3598:[C]=1[C][C]2[C]([C])[C][C][C]C2([C])[C]3[C][C]C4([C])[C]([C][C]C4([C])C13)[C]([C])[C][C]C([C]([C])[C])=O;412.3626:[C]=1[C][C]2[C]([C])[C][C][C]C2([C])[C]3[C][C]C4([C])[C]([C][C]C4([C])C13)[C]([C])[C][C]C([C]([C])[C])=O;413.375:[C]=1[C][C]2[C]([C])[C]([C][C]C2([C])[C]3[C][C]C4([C])[C]([C][C]C4([C])C13)[C]([C])[C][C][C][C]([C])[C])[O];414.3731:[C]=1[C][C]2[C]([C])[C]([C][C]C2([C])[C]3[C][C]C4([C])[C]([C][C]C4([C])C13)[C]([C])[C][C][C][C]([C])[C])[O] 428.365430776 CNP0184534 C29H48O2 41.0391:[C3H6-H]+;55.054:[C4H8-H]+;57.0698:[C4H8]+H+;69.0702:[C5H9]+;71.0852:[C5H9+H]+H+;79.0549:[C6H8-H]+;81.0696:[C6H11-2H]+;82.0725:[C6H11-H]+;83.0856:[C6H11]+;85.0665:[C5H9O]+;85.1014:[C6H11+H]+H+;93.0696:[C7H11-2H]+;95.0855:[C7H11]+;96.089:[C7H11]+H+;97.0643:[C6H9O]+;97.1011:[C7H13]+;105.0698:[C8H10-H]+;107.085:[C8H12-H]+;109.0642:[C7H11O-2H]+;109.1007:[C8H13]+;111.0799:[C7H12O-H]+;111.1176:[C8H15]+;119.0851:[C9H12-H]+;121.0996:[C9H14-H]+;123.0801:[C8H13O-2H]+;123.1169:[C9H15]+;125.0957:[C8H14O-H]+;125.1303:[C9H15+H]+H+;133.1006:[C10H14-H]+;135.1172:[C10H17-2H]+;136.12:[C10H17-H]+;137.1337:[C10H17]+;147.1168:[C11H16-H]+;149.1331:[C11H19-2H]+;159.1165:[C12H16-H]+;161.0962:[C11H15O-2H]+;163.1108:[C11H15O]+;163.1471:[C12H17+H]+H+;173.1319:[C13H18-H]+;175.1111:[C12H17O-2H]+;186.1367:[C14H20-2H]+;201.1648:[C15H23-2H]+;230.1644:[C16H24O-2H]+;255.2105:[C19H28-H]+;257.1874:[C18H27O-2H]+;257.2285:[C19H29]+;272.2071:[C19H29O-H]+;369.268:[C25H38O2-H]+;393.3476:[C29H46-H]+;395.3671:[C29H46]+H+;411.3598:[C29H46O]+H+;412.3626:[C29H46O+H]+H+;413.375:[C29H48O]+H+;414.3731:[C29H48O+H]+H+ UHFFFAOYSA KXHHHBICYOMCON 838.6423845898665 41.0391_122.8;55.054_129.0;57.0698_139.4;69.0702_160.3;71.0852_164.4;79.0549_174.8;81.0696_874.1;82.0725_83.3;83.0856_104.1;85.0665_87.4;85.1014_228.9;93.0696_541.1;95.0855_999.0;96.089_91.6;97.0643_181.1;97.1011_333.0;105.0698_707.6;107.085_582.8;109.0642_95.7;109.1007_603.6;111.0799_141.5;111.1176_291.4;119.0851_160.3;121.0996_416.2;123.0801_135.3;123.1169_291.4;125.0957_228.9;125.1303_131.1;133.1006_374.6;135.1172_312.2;136.12_145.7;137.1337_102.0;147.1168_333.0;149.1331_270.6;159.1165_478.7;161.0962_116.5;163.1108_249.7;163.1471_208.1;173.1319_228.9;175.1111_457.9;186.1367_91.6;201.1648_118.6;230.1644_89.5;255.2105_99.9;257.1874_133.2;257.2285_93.7;272.2071_85.3;369.268_93.7;393.3476_83.3;395.3671_437.1;411.3598_520.3;412.3626_145.7;413.375_312.2;414.3731_102.0 54 93 1833 1833_CNP0184534 0.9735052317368336 0.8470189330393023 InChI=1S/C29H48O2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29/h21-22,30H,1,9-19H2,2-8H3 348.0;348.0;448.0;348.0;448.0;1932.0;1256.0;448.0;348.0;1056.0;448.0;1684.0;1584.0;796.0;696.0;1256.0;696.0;2032.0;1772.0;1932.0;1324.0;796.0;1224.0;348.0;2296.0;1268.0;1156.0;1572.0;796.0;1932.0;1256.0;348.0;2032.0;1168.0;1068.0;1268.0;708.0;2032.0;896.0;796.0;1168.0;1068.0;1268.0;708.0;1168.0;808.0;708.0;1672.0;708.0;808.0;708.0;708.0;708.0;1280.0;1080.0;360.0;460.0;720.0;820.0 2 41.0391:[C](=[C])[C];55.054:C(=[C])([C])[C];57.0698:C(=[C])([C])[C];69.0702:[C]([C])C(=[C])[C];71.0852:[C]([C])C(=[C])[C];79.0549:[C][C][c][c][c][C];81.0696:[C]([C])[C]([C])[C][C];82.0725:[C]([C][C])C(=[C])[C];83.0856:[C]([C][C])C(=[C])[C];85.0665:[C]([C])C([C])([C])[O];85.1014:[C]([C][C])C(=[C])[C];91.0533:c([C])([c][C])[c][c][C];93.0696:c([C])([c][C])[c][c][C];95.0855:[C]([C][C][C][C])[C]=[C];96.089:[C]([C][C][C][C])[C]=[C];97.0643:[C]([C])C([C])([C][C])[O];97.1011:[C]([C][C][C][C])[C]=[C];105.0698:[C][C]c([c][C])[c][c][C];107.0494:[C]1[C][c][c]OC1([C])[C];107.085:[C][C]c([c][C])[c][c][C];109.0642:c([C])([c][C])c([c][C])[O];109.1007:[C]([C][C][C]([C])[C])[C]=[C];111.0799:c([C])([c][C])c([c][C])[O];111.1176:[C]([C][C][C][C])C(=[C])[C];113.0593:c([C])(c([C])[c][O])[c][O];119.0851:c1([C])c([C])[c][c]c([C])[c]1;121.064:c1([C])[c]c(c([C])[c][c]1)[O];123.0801:[C]([C])C1([C])[C][C][c][c]O1;123.1169:[C]([C][C][C]([C])[C][C])[C]=[C];125.0602:[C][C]c(c([C])[c][O])[c][O];125.0957:[C]([C][C][C]([C])[O])[C]([C])[C];125.1303:[C]([C][C][C]([C])[C])C(=[C])[C];126.0621:[C][C]c(c([C])[c][O])[c][O];129.0695:c1([C])c([C])[c]c([C])c([C])[c]1;131.0854:c1([C])c([C])[c]c([C])c([C])[c]1;133.1006:c1([C])c([C])[c]c([C])c([C])[c]1;135.0817:c1([C])c([C])[c][c]c([C])c1[O];135.1172:[C][C]c([c][C])[c]c([C])[c][C];136.12:[C]([C][C][C]([C])[C][C][C])[C]=[C];137.1337:[C]([C][C][C]([C])[C][C][C])[C]=[C];143.0847:[C][C]c1c([C])[c]c([C])c([C])[c]1;145.1001:[C][C]c1c([C])[c]c([C])c([C])[c]1;147.1168:[C][C]c1c([C])[c]c([C])c([C])[c]1;149.0965:c1([C])c([C])[c]c([C])c([C])c1[O];159.0791:[C][C]c1c([C])[c]c([C])c([C])c1[O];161.0962:[C][C]c1c([C])c(c([C])c([C])[c]1)[O];163.1108:[C][C]c1c([C])c(c([C])c([C])[c]1)[O];175.1111:[C]1[C]c([c][C])c(c([C])[c][C])O[C]1[C];201.1276:[C]1[C]c2c([C])[c]c([C])c([C])c2OC1([C])[C];217.158:[C]([C])C1([C])[C][C]c2c([C])[c]c([C])c([C])c2O1;230.1644:[C][C][C]C1([C])[C][C]c2c([C])[c]c([C])c([C])c2O1;257.1874:[C]([C][C]C1([C])[C][C]c2c([C])[c]c([C])c([C])c2O1)[C][C];272.2071:[C]([C][C]C1([C])[C][C]c2c([C])[c]c([C])c([C])c2O1)[C]([C])[C];393.3476:[C]([C][C][C]([C])[C][C][C][C]([C])[C][C][C][C]([C])[C][C]c1c([C])[c]c([C])c([C])[c]1)C(=[C])[C];395.3671:[C]([C][C][C]([C])[C][C][C][C]([C])[C][C][C][C]([C])[C][C]c1c([C])[c]c([C])c([C])[c]1)C(=[C])[C];411.3598:[C]([C][C][C]([C])[C][C][C][C]([C])[C][C][C]C1([C])[C][C]c2c([C])[c]c([C])c([C])c2O1)C(=[C])[C];412.3626:[C]([C][C][C]([C])[C][C][C][C]([C])[C][C][C]C1([C])[C][C]c2c([C])[c]c([C])c([C])c2O1)C(=[C])[C];413.375:[C]([C][C][C]([C])[C][C][C][C]([C])[C][C][C][C]([C])[C][C]c1c([C])c(c([C])c([C])[c]1)[O])C(=[C])[C];414.3731:[C]([C][C][C]([C])[C][C][C][C]([C])[C][C][C][C]([C])[C][C]c1c([C])c(c([C])c([C])[c]1)[O])C(=[C])[C] 428.365430776 CNP0115007 C29H48O2 41.0391:[C3H5]+;55.054:[C4H7]+;57.0698:[C4H7+H]+H+;69.0702:[C5H9]+;71.0852:[C5H9+H]+H+;79.0549:[C6H7]+;81.0696:[C6H11-2H]+;82.0725:[C6H11-H]+;83.0856:[C6H11]+;85.0665:[C5H9O]+;85.1014:[C6H11+H]+H+;91.0533:[C7H8-H]+;93.0696:[C7H8]+H+;95.0855:[C7H12-H]+;96.089:[C7H12]+;97.0643:[C6H11O-2H]+;97.1011:[C7H12]+H+;105.0698:[C8H10-H]+;107.0494:[C7H9O-2H]+;107.085:[C8H10]+H+;109.0642:[C7H10O-H]+;109.1007:[C8H14-H]+;111.0799:[C7H10O]+H+;111.1176:[C8H15]+;113.0593:[C6H7O2+H]+H+;119.0851:[C9H8+2H]+H+;121.064:[C8H7O+H]+H+;123.0801:[C8H11O]+;123.1169:[C9H16-H]+;125.0602:[C7H8O2]+H+;125.0957:[C8H15O-2H]+;125.1303:[C9H17]+;126.0621:[C7H8O2+H]+H+;129.0695:[C10H10-H]+;131.0854:[C10H10]+H+;133.1006:[C10H10+2H]+H+;135.0817:[C9H10O]+H+;135.1172:[C10H13+H]+H+;136.12:[C10H18-2H]+;137.1337:[C10H18-H]+;143.0847:[C11H12-H]+;145.1001:[C11H12]+H+;147.1168:[C11H12+2H]+H+;149.0965:[C10H12O]+H+;159.0791:[C11H12O-H]+;161.0962:[C11H14O-H]+;163.1108:[C11H14O]+H+;175.1111:[C12H16O-H]+;201.1276:[C14H17O]+;217.158:[C15H19O+H]+H+;230.1644:[C16H21O]+H+;257.1874:[C18H25O]+;272.2071:[C19H27O]+H+;393.3476:[C29H47-2H]+;395.3671:[C29H47]+;411.3598:[C29H46O]+H+;412.3626:[C29H46O+H]+H+;413.375:[C29H48O]+H+;414.3731:[C29H48O+H]+H+ UHFFFAOYSA QAOOAZRWKHFUHK 836.8645027712507 41.0391_122.8;55.054_129.0;57.0698_139.4;69.0702_160.3;71.0852_164.4;79.0549_174.8;81.0696_874.1;82.0725_83.3;83.0856_104.1;85.0665_87.4;85.1014_228.9;91.0533_179.0;93.0696_541.1;95.0855_999.0;96.089_91.6;97.0643_181.1;97.1011_333.0;105.0698_707.6;107.0494_291.4;107.085_582.8;109.0642_95.7;109.1007_603.6;111.0799_141.5;111.1176_291.4;113.0593_89.5;119.0851_160.3;121.064_179.0;123.0801_135.3;123.1169_291.4;125.0602_124.9;125.0957_228.9;125.1303_131.1;126.0621_83.3;129.0695_141.5;131.0854_228.9;133.1006_374.6;135.0817_249.7;135.1172_312.2;136.12_145.7;137.1337_102.0;143.0847_145.7;145.1001_374.6;147.1168_333.0;149.0965_204.0;159.0791_145.7;161.0962_116.5;163.1108_249.7;175.1111_457.9;201.1276_102.0;217.158_95.7;230.1644_89.5;257.1874_133.2;272.2071_85.3;393.3476_83.3;395.3671_437.1;411.3598_520.3;412.3626_145.7;413.375_312.2;414.3731_102.0 59 93 1833 1833_CNP0115007 0.6745692995432218 0.8466223616643712 InChI=1S/C29H48O2/c1-7-20(18(2)3)9-8-19(4)24-12-13-25-23-11-10-21-16-22(30)14-15-28(21,5)27(23)26(31)17-29(24,25)6/h11,18-22,24-25,27,30H,7-10,12-17H2,1-6H3 796.0;796.0;696.0;796.0;696.0;1244.0;1044.0;896.0;796.0;1392.0;348.0;1156.0;1044.0;896.0;1044.0;796.0;1492.0;1156.0;1244.0;1044.0;796.0;796.0;1492.0;1244.0;1244.0;1044.0;1044.0;1492.0;796.0;796.0;1392.0;1492.0;1392.0;1244.0;1144.0;1044.0;1156.0;1056.0;1044.0;1244.0;1244.0;1044.0;796.0;1044.0;1244.0;1044.0;1044.0;1044.0;908.0;796.0;1303.0;1103.0;360.0;460.0;743.0;843.0 2 41.0391:[C]([C])[C];55.054:[C]([C])[C][C];57.0698:[C]([C])[C][C];69.0702:[C]([C])([C])[C][C];71.0852:[C]([C])([C])[C][C];79.0549:[C]1[C][C][C]([C])[C]1;81.0696:[C]1[C][C][C]([C])[C]1;82.0725:[C]([C])([C])[C]([C])[C];83.0856:[C]([C])([C])[C]([C])[C];85.0665:[C]([C])[C][C]([C])[O];85.1014:[C]([C])[C][C]([C])[C];93.0696:[C]1[C][C][C][C][C]1[C];95.0855:[C]1[C][C]C([C])([C])[C]1;96.089:[C]([C])[C]([C])[C]([C])[C];97.0643:[C]1[C][C]([C][C][C]1)[O];97.1011:[C]([C])[C]([C])[C]([C])[C];105.0698:[C]=1[C][C]C([C])([C])[C][C]1;107.085:[C]1[C][C][C][C]([C])[C]1[C];109.0642:[C]1[C][C]([C][C]([C])[C]1)[O];109.1007:[C]1[C][C]([C][C])[C]([C])[C]1;111.0799:[C]1[C][C]([C][C][C]1[C])[O];111.1176:[C]([C][C][C])[C][C]([C])[C];119.0851:[C]=1[C][C]([C])C([C])([C])[C][C]1;121.064:[C]1[C][C]C([C])([C][C]=O)[C]1;121.0996:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;123.0801:[C]1[C][C]C([C])([C][C]=O)[C]1;123.1169:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;125.0602:[C]([C][C][O])[C]([C])[C][C]=O;125.0957:[C]1[C][C]([C][C]([C])[C]1[C])[O];125.1303:[C]([C][C][C])[C]([C])[C]([C])[C];126.0621:[C]([C][C][O])[C]([C])[C][C]=O;133.1006:[C]=1[C][C]([C])C([C])([C][C])[C][C]1;135.0817:[C]=1[C][C]C([C])([C])[C]([C]1)[C]=O;135.1172:[C]1[C][C]([C]([C])[C])C([C])([C])[C]1;136.12:[C]1[C][C]([C]([C])[C])C([C])([C])[C]1;137.1337:[C]1[C][C]([C]([C])[C])C([C])([C])[C]1;145.1001:[C]=1[C][C]2[C][C][C][C]C2([C])[C][C]1;147.1168:[C]=1[C][C]2[C][C][C][C]C2([C])[C][C]1;149.0965:[C]=1[C][C]2[C][C]([C][C][C]2[C][C]1)[O];149.1331:[C][C][C]([C])[C]1[C][C][C]C1([C])[C];159.0791:[C]1[C][C]C2([C])[C]C([C]C(=[C])[C]12)=O;161.0962:[C]1[C][C]C2([C])[C]C([C]C(=[C])[C]12)=O;163.1108:[C]=1[C][C]2[C][C]([C][C]C2([C])[C][C]1)[O];175.1111:[C]([C])=C1[C]2[C][C][C]C2([C])[C]C([C]1)=O;201.1276:[C]1[C][C]([C]([C])[C])C2([C])[C]C([C]C(=[C])[C]12)=O;217.158:[C]([C])=C1[C]2[C][C][C]([C]([C])[C])C2([C])[C]C([C]1)=O;230.1644:[C]=1[C][C]C([C])([C])[C]2C1[C]3[C][C][C]C3([C])[C]C2=O;257.1874:[C]=1[C][C][C]([C])[C]2C1[C]3[C][C][C]([C]([C])[C])C3([C])[C]C2=O;272.2071:[C]=1[C][C]2[C][C][C][C]C2([C])[C]3C1[C]4[C][C][C]C4([C])[C]C3=O;369.268:[C]([C][C]([C])[C]1[C][C][C]2C3=[C][C][C]4[C][C]([C][C]C4([C])[C]3C([C]C12[C])=O)[O])[C][C];393.3476:[C]([C])[C]([C][C][C]([C])[C]1[C][C][C]2C3=[C][C][C]4[C][C][C][C]C4([C])[C]3[C][C]C12[C])[C]([C])[C];395.3671:[C]([C])[C]([C][C][C]([C])[C]1[C][C][C]2C3=[C][C][C]4[C][C][C][C]C4([C])[C]3[C][C]C12[C])[C]([C])[C];411.3598:[C]([C])[C]([C][C][C]([C])[C]1[C][C][C]2C3=[C][C][C]4[C][C][C][C]C4([C])[C]3C([C]C12[C])=O)[C]([C])[C];412.3626:[C]([C])[C]([C][C][C]([C])[C]1[C][C][C]2C3=[C][C][C]4[C][C][C][C]C4([C])[C]3C([C]C12[C])=O)[C]([C])[C];413.375:[C]([C])[C]([C][C][C]([C])[C]1[C][C][C]2C3=[C][C][C]4[C][C]([C][C]C4([C])[C]3[C][C]C12[C])[O])[C]([C])[C];414.3731:[C]([C])[C]([C][C][C]([C])[C]1[C][C][C]2C3=[C][C][C]4[C][C]([C][C]C4([C])[C]3[C][C]C12[C])[O])[C]([C])[C] 428.365430776 CNP0265718 C29H48O2 41.0391:[C3H6-H]+;55.054:[C4H8-H]+;57.0698:[C4H8]+H+;69.0702:[C5H10-H]+;71.0852:[C5H10]+H+;79.0549:[C6H9-2H]+;81.0696:[C6H9]+;82.0725:[C6H12-2H]+;83.0856:[C6H12-H]+;85.0665:[C5H9O]+;85.1014:[C6H13]+;93.0696:[C7H10-H]+;95.0855:[C7H11]+;96.089:[C7H14-2H]+;97.0643:[C6H9O]+;97.1011:[C7H14-H]+;105.0698:[C8H10-H]+;107.085:[C8H12-H]+;109.0642:[C7H11O-2H]+;109.1007:[C8H13]+;111.0799:[C7H12O-H]+;111.1176:[C8H16-H]+;119.0851:[C9H12-H]+;121.064:[C8H11O-2H]+;121.0996:[C9H15-2H]+;123.0801:[C8H11O]+;123.1169:[C9H15]+;125.0602:[C7H10O2-H]+;125.0957:[C8H14O-H]+;125.1303:[C9H18-H]+;126.0621:[C7H10O2]+;133.1006:[C10H14-H]+;135.0817:[C9H10O]+H+;135.1172:[C10H17-2H]+;136.12:[C10H17-H]+;137.1337:[C10H17]+;145.1001:[C11H14-H]+;147.1168:[C11H14]+H+;149.0965:[C10H13O]+;149.1331:[C11H19-2H]+;159.0791:[C11H13O-2H]+;161.0962:[C11H13O]+;163.1108:[C11H16O-H]+;175.1111:[C12H15O]+;201.1276:[C14H19O-2H]+;217.158:[C15H21O]+;230.1644:[C16H21O]+H+;257.1874:[C18H25O]+;272.2071:[C19H25O+2H]+H+;369.268:[C25H38O2-H]+;393.3476:[C29H47-2H]+;395.3671:[C29H47]+;411.3598:[C29H46O]+H+;412.3626:[C29H46O+H]+H+;413.375:[C29H48O]+H+;414.3731:[C29H48O+H]+H+ UHFFFAOYSA DVFKSLYSRPTFTD 836.4726856659303 41.0391_122.8;55.054_129.0;57.0698_139.4;69.0702_160.3;71.0852_164.4;79.0549_174.8;81.0696_874.1;82.0725_83.3;83.0856_104.1;85.0665_87.4;85.1014_228.9;93.0696_541.1;95.0855_999.0;96.089_91.6;97.0643_181.1;97.1011_333.0;105.0698_707.6;107.085_582.8;109.0642_95.7;109.1007_603.6;111.0799_141.5;111.1176_291.4;119.0851_160.3;121.064_179.0;121.0996_416.2;123.0801_135.3;123.1169_291.4;125.0602_124.9;125.0957_228.9;125.1303_131.1;126.0621_83.3;133.1006_374.6;135.0817_249.7;135.1172_312.2;136.12_145.7;137.1337_102.0;145.1001_374.6;147.1168_333.0;149.0965_204.0;149.1331_270.6;159.0791_145.7;161.0962_116.5;163.1108_249.7;175.1111_457.9;201.1276_102.0;217.158_95.7;230.1644_89.5;257.1874_133.2;272.2071_85.3;369.268_93.7;393.3476_83.3;395.3671_437.1;411.3598_520.3;412.3626_145.7;413.375_312.2;414.3731_102.0 56 93 1833 1833_CNP0265718 0.9024263618315691 0.8416311779032938 InChI=1S/C29H48O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-27-25(13-15-29(23,24)6)28(5)14-12-22(30)16-21(28)17-26(27)31/h17-20,22-25,27,30H,7-16H2,1-6H3 796.0;796.0;696.0;796.0;696.0;1244.0;1044.0;896.0;796.0;1392.0;348.0;1520.0;1244.0;1044.0;896.0;1308.0;796.0;1156.0;1244.0;1056.0;1044.0;1044.0;960.0;796.0;1492.0;1392.0;1244.0;796.0;1044.0;1392.0;696.0;796.0;1392.0;1244.0;1056.0;1044.0;1044.0;1044.0;1392.0;1244.0;1156.0;1056.0;1044.0;1044.0;1056.0;1492.0;1144.0;1044.0;1044.0;908.0;796.0;1303.0;1103.0;360.0;460.0;743.0;843.0 2 41.0391:[C]([C])[C];55.054:[C]([C])[C][C];57.0698:[C]([C])[C][C];69.0702:[C]([C])([C])[C][C];71.0852:[C]([C])([C])[C][C];79.0549:[C]1[C][C][C]([C])[C]1;81.0696:[C]1[C][C][C]([C])[C]1;82.0725:[C]([C])([C])[C]([C])[C];83.0856:[C]([C])([C])[C]([C])[C];85.0665:[C]([C][C][O])[C][C];85.1014:[C]([C])[C][C]([C])[C];91.0533:[C]1[C][C][C][C][C]1[C];93.0696:[C]1[C][C]C([C])([C])[C]1;95.0855:[C]1[C][C]C([C])([C])[C]1;96.089:[C]([C])[C]([C])[C]([C])[C];97.0643:[C]1[C][C]([C][C][C]1)[O];97.1011:[C]([C])[C]([C])[C]([C])[C];105.0698:[C]1[C][C][C]C(=[C])[C]1[C];107.0494:[C]1[C][C]([C]C(=[C])[C]1)[O];107.085:[C]1[C][C][C]C(=[C])[C]1[C];109.0642:[C]1[C][C]([C]C(=[C])[C]1)[O];109.1007:[C]1[C][C]([C][C])[C]([C])[C]1;111.0799:[C]1[C][C]([C][C][C]1[C])[O];111.1176:[C]([C][C][C])[C][C]([C])[C];113.0593:[C]([C][C]([C])[O])=[C][C]=O;121.064:[C]1=[C]C([C][C]C1([C])[C])=O;121.0996:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;123.0801:[C]1[C][C]([C]C(=[C])[C]1[C])[O];123.1169:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;125.0602:[C][C][C]([C][C]=[C][C]=O)[O];125.0957:[C]1[C][C]([C]C(=[C])[C]1[C])[O];125.1303:[C]([C][C][C])[C]([C])[C]([C])[C];126.0621:[C][C][C]([C][C]=[C][C]=O)[O];133.1006:[C]1[C][C]C2([C])[C][C][C][C][C]12;135.0817:[C]1[C][C][C]C(=[C][C]=O)[C]1[C];135.1172:[C]1[C][C]C2([C])[C][C][C][C][C]12;136.12:[C]1[C][C]C2([C])[C][C][C][C][C]12;137.1337:[C]1[C][C]([C]([C])[C])C([C])([C])[C]1;149.0965:[C][C][C]1[C]C([C]=[C]C1([C])[C])=O;149.1331:[C]1[C][C]([C]([C])[C])C([C])([C][C])[C]1;159.0791:[C]1[C][C][C]C2=[C]C([C][C]C12[C])=O;161.0962:[C]1[C][C][C]C2=[C]C([C][C]C12[C])=O;163.1108:[C]1[C][C]C2([C])[C][C][C][C]([C]12)[C]=O;163.1471:[C]1[C][C]([C][C])C2([C])[C][C][C][C][C]12;175.1111:[C]1[C][C][C]C2=[C]C([C][C]([C])C12[C])=O;201.1276:[C]1[C][C]2[C]([C][C]1[C])C([C]=C([C])C2([C])[C])=O;217.158:[C]1[C][C]C2([C])[C][C][C]3[C]([C]12)C([C]=[C][C]3[C])=O;230.1644:[C]1[C][C]C2([C])[C][C][C]3[C]([C]12)C([C]=[C]C3([C])[C])=O;257.1874:[C]1[C][C]([C]([C])[C])C2([C])[C][C][C]3[C]([C]12)C([C]=[C][C]3[C])=O;272.2071:[C]1[C][C]C2([C])[C][C][C]3[C]([C]12)C([C]=C4[C][C][C][C]C43[C])=O;369.268:[C]([C][C]([C])[C]1[C][C][C]2[C]3[C]([C][C]C12[C])C4([C])[C][C][C]([C]C4=[C]C3=O)[O])[C][C];393.3476:[C]([C])[C]([C][C][C]([C])[C]1[C][C][C]2[C]3[C]([C][C]C12[C])C4([C])[C][C][C][C]C4=[C][C]3)[C]([C])[C];395.3671:[C]([C])[C]([C][C][C]([C])[C]1[C][C][C]2[C]3[C]([C][C]C12[C])C4([C])[C][C][C][C]C4=[C][C]3)[C]([C])[C];411.3598:[C]([C])[C]([C][C][C]([C])[C]1[C][C][C]2[C]3[C]([C][C]C12[C])C4([C])[C][C][C][C]C4=[C]C3=O)[C]([C])[C];412.3626:[C]([C])[C]([C][C][C]([C])[C]1[C][C][C]2[C]3[C]([C][C]C12[C])C4([C])[C][C][C][C]C4=[C]C3=O)[C]([C])[C];413.375:[C]([C])[C]([C][C][C]([C])[C]1[C][C][C]2[C]3[C]([C][C]C12[C])C4([C])[C][C][C]([C]C4=[C][C]3)[O])[C]([C])[C];414.3731:[C]([C])[C]([C][C][C]([C])[C]1[C][C][C]2[C]3[C]([C][C]C12[C])C4([C])[C][C][C]([C]C4=[C][C]3)[O])[C]([C])[C] 428.365430776 CNP0130819 C29H48O2 41.0391:[C3H6-H]+;55.054:[C4H8-H]+;57.0698:[C4H8]+H+;69.0702:[C5H10-H]+;71.0852:[C5H10]+H+;79.0549:[C6H9-2H]+;81.0696:[C6H9]+;82.0725:[C6H12-2H]+;83.0856:[C6H12-H]+;85.0665:[C5H9O]+;85.1014:[C6H13]+;91.0533:[C7H9-2H]+;93.0696:[C7H11-2H]+;95.0855:[C7H11]+;96.089:[C7H14-2H]+;97.0643:[C6H8O]+H+;97.1011:[C7H14-H]+;105.0698:[C8H10-H]+;107.0494:[C7H9O-2H]+;107.085:[C8H10]+H+;109.0642:[C7H9O]+;109.1007:[C8H13]+;111.0799:[C7H11O]+;111.1176:[C8H16-H]+;113.0593:[C6H7O2+H]+H+;121.064:[C8H8O]+H+;121.0996:[C9H15-2H]+;123.0801:[C8H12O-H]+;123.1169:[C9H15]+;125.0602:[C7H9O2]+;125.0957:[C8H12O]+H+;125.1303:[C9H18-H]+;126.0621:[C7H9O2]+H+;133.1006:[C10H15-2H]+;135.0817:[C9H10O]+H+;135.1172:[C10H15]+;136.12:[C10H15]+H+;137.1337:[C10H17]+;149.0965:[C10H12O]+H+;149.1331:[C11H19-2H]+;159.0791:[C11H12O-H]+;161.0962:[C11H12O]+H+;163.1108:[C11H15O]+;163.1471:[C12H19]+;175.1111:[C12H14O]+H+;201.1276:[C14H18O-H]+;217.158:[C15H19O+H]+H+;230.1644:[C16H21O]+H+;257.1874:[C18H25O]+;272.2071:[C19H25O+2H]+H+;369.268:[C25H38O2-H]+;393.3476:[C29H47-2H]+;395.3671:[C29H47]+;411.3598:[C29H46O]+H+;412.3626:[C29H46O+H]+H+;413.375:[C29H48O]+H+;414.3731:[C29H48O+H]+H+ UHFFFAOYSA ICFXJOAKQGDRCT 831.5413383801427 41.0391_122.8;55.054_129.0;57.0698_139.4;69.0702_160.3;71.0852_164.4;79.0549_174.8;81.0696_874.1;82.0725_83.3;83.0856_104.1;85.0665_87.4;85.1014_228.9;91.0533_179.0;93.0696_541.1;95.0855_999.0;96.089_91.6;97.0643_181.1;97.1011_333.0;105.0698_707.6;107.0494_291.4;107.085_582.8;109.0642_95.7;109.1007_603.6;111.0799_141.5;111.1176_291.4;113.0593_89.5;121.064_179.0;121.0996_416.2;123.0801_135.3;123.1169_291.4;125.0602_124.9;125.0957_228.9;125.1303_131.1;126.0621_83.3;133.1006_374.6;135.0817_249.7;135.1172_312.2;136.12_145.7;137.1337_102.0;149.0965_204.0;149.1331_270.6;159.0791_145.7;161.0962_116.5;163.1108_249.7;163.1471_208.1;175.1111_457.9;201.1276_102.0;217.158_95.7;230.1644_89.5;257.1874_133.2;272.2071_85.3;369.268_93.7;393.3476_83.3;395.3671_437.1;411.3598_520.3;412.3626_145.7;413.375_312.2;414.3731_102.0 57 93 1833 1833_CNP0130819 0.9200282686317636 0.8412613420242923 InChI=1S/C29H48O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-22-17-27(31)26-16-21(30)12-14-29(26,6)25(22)13-15-28(23,24)5/h16,18-25,30H,7-15,17H2,1-6H3 796.0;796.0;696.0;796.0;696.0;1244.0;1044.0;896.0;796.0;1392.0;348.0;1156.0;1056.0;1044.0;896.0;1144.0;796.0;1492.0;1244.0;796.0;1044.0;696.0;796.0;1492.0;1056.0;1244.0;1256.0;1044.0;1144.0;1492.0;796.0;1244.0;1244.0;1056.0;1044.0;1044.0;1044.0;1244.0;1392.0;1044.0;1156.0;1056.0;1256.0;1044.0;1056.0;1492.0;1244.0;1044.0;1044.0;908.0;796.0;1303.0;1103.0;360.0;460.0;743.0;843.0 2 41.0391:[C]([C])[C];55.054:[C]([C])[C][C];57.0698:[C]([C])[C][C];69.0702:[C]([C])([C])[C][C];71.0852:[C]([C])([C])[C][C];79.0549:[C]1[C][C][C]([C])[C]1;81.0696:[C]1[C][C][C]([C])[C]1;82.0725:[C]([C])([C])[C]([C])[C];83.0856:[C]([C])([C])[C]([C])[C];85.0665:[C]([C][C][O])[C][C];85.1014:[C]([C])[C][C]([C])[C];91.0533:[C]1[C][C][C]=[C][C]1[C];93.0696:[C]1[C][C][C]=[C][C]1[C];95.0855:[C]1[C][C]C([C])([C])[C]1;96.089:[C]([C])[C]([C])[C]([C])[C];97.0643:[C]1[C][C]([C]=[C][C]1)[O];97.1011:[C]([C])[C]([C])[C]([C])[C];107.0494:C(=[C])(C([C])=O)[C]([C])[C];107.085:[C]1[C][C]([C][C])[C]([C])[C]1;109.0642:[C]1[C][C]([C]=[C][C]1[C])[O];109.1007:[C]1[C][C]([C][C])[C]([C])[C]1;111.0799:[C]1[C][C]([C]=[C][C]1[C])[O];111.1176:[C]([C][C][C])[C][C]([C])[C];113.0593:[C]([C])([C]=[C]C([C])=O)[O];121.064:[C]1[C][C][C]=C([C]=O)[C]1[C];121.0996:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;123.0801:[C]1[C][C][C]=C([C]=O)[C]1[C];123.1169:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;125.0602:[C]1[C][C]([C]=C([C]=O)[C]1)[O];125.0957:[C]1[C][C]([C]=[C]C1([C])[C])[O];125.1303:[C]([C][C][C])[C]([C])[C]([C])[C];126.0621:[C]1[C][C]([C]=C([C]=O)[C]1)[O];133.1006:[C]1[C][C]C2([C])[C][C][C][C][C]12;135.0817:[C]1[C][C][C]=C(C([C])=O)[C]1[C];135.1172:[C]1[C][C]C2([C])[C][C][C][C][C]12;136.12:[C]1[C][C]C2([C])[C][C][C][C][C]12;137.1337:[C]1[C][C]([C]([C])[C])C([C])([C])[C]1;147.1168:[C]1[C][C]C2([C])[C][C][C][C]([C])[C]12;149.0965:[C]([C])C1([C])[C][C][C]C(C1=[C])=O;149.1331:[C]1[C][C]C2([C])[C][C][C][C]([C])[C]12;159.0791:[C]1[C][C][C]=C2C([C][C][C]C12[C])=O;161.0962:[C]1[C][C][C]=C2C([C][C][C]C12[C])=O;163.1108:[C]1[C][C][C]=C2C([C][C][C]C12[C])=O;163.1471:[C]1[C][C]([C][C])C2([C])[C][C][C][C][C]12;175.1111:[C]1[C][C][C]=C2C([C][C][C]([C])C12[C])=O;201.1276:[C]1[C][C]2[C]([C]C(C(=[C])C2([C])[C])=O)[C][C]1[C];217.158:[C]1[C][C]([C]([C])[C])C2([C])[C][C][C][C]([C][C]=O)[C]12;230.1644:[C]1[C][C]C2([C])[C][C][C]3[C]([C]C(C(=[C])[C]3[C])=O)[C]12;257.1874:[C]1[C][C]([C][C])C2([C])[C][C][C]3[C]([C]C(C(=[C])[C]3[C])=O)[C]12;272.2071:[C]1[C][C]C2([C])[C][C][C]3[C]([C]C(C4=[C][C][C][C]C34[C])=O)[C]12;369.268:[C]([C][C]([C])[C]1[C][C][C]2[C]3[C]C(C4=[C][C]([C][C]C4([C])[C]3[C][C]C12[C])[O])=O)[C][C];393.3476:[C]([C])[C]([C][C][C]([C])[C]1[C][C][C]2[C]3[C][C]C4=[C][C][C][C]C4([C])[C]3[C][C]C12[C])[C]([C])[C];395.3671:[C]([C])[C]([C][C][C]([C])[C]1[C][C][C]2[C]3[C][C]C4=[C][C][C][C]C4([C])[C]3[C][C]C12[C])[C]([C])[C];411.3598:[C]([C])[C]([C][C][C]([C])[C]1[C][C][C]2[C]3[C]C(C4=[C][C][C][C]C4([C])[C]3[C][C]C12[C])=O)[C]([C])[C];412.3626:[C]([C])[C]([C][C][C]([C])[C]1[C][C][C]2[C]3[C]C(C4=[C][C][C][C]C4([C])[C]3[C][C]C12[C])=O)[C]([C])[C];413.375:[C]([C])[C]([C][C][C]([C])[C]1[C][C][C]2[C]3[C][C]C4=[C][C]([C][C]C4([C])[C]3[C][C]C12[C])[O])[C]([C])[C];414.3731:[C]([C])[C]([C][C][C]([C])[C]1[C][C][C]2[C]3[C][C]C4=[C][C]([C][C]C4([C])[C]3[C][C]C12[C])[O])[C]([C])[C] 428.365430776 CNP0109983 C29H48O2 41.0391:[C3H6-H]+;55.054:[C4H8-H]+;57.0698:[C4H8]+H+;69.0702:[C5H10-H]+;71.0852:[C5H10]+H+;79.0549:[C6H9-2H]+;81.0696:[C6H9]+;82.0725:[C6H12-2H]+;83.0856:[C6H12-H]+;85.0665:[C5H9O]+;85.1014:[C6H13]+;91.0533:[C7H8-H]+;93.0696:[C7H8]+H+;95.0855:[C7H11]+;96.089:[C7H14-2H]+;97.0643:[C6H7O+H]+H+;97.1011:[C7H14-H]+;107.0494:[C7H8O-H]+;107.085:[C8H13-2H]+;109.0642:[C7H10O-H]+;109.1007:[C8H13]+;111.0799:[C7H10O]+H+;111.1176:[C8H16-H]+;113.0593:[C6H7O2+H]+H+;121.064:[C8H8O]+H+;121.0996:[C9H15-2H]+;123.0801:[C8H8O+2H]+H+;123.1169:[C9H15]+;125.0602:[C7H7O2+H]+H+;125.0957:[C8H11O+H]+H+;125.1303:[C9H18-H]+;126.0621:[C7H7O2+2H]+H+;133.1006:[C10H15-2H]+;135.0817:[C9H10O]+H+;135.1172:[C10H15]+;136.12:[C10H15]+H+;137.1337:[C10H17]+;147.1168:[C11H17-2H]+;149.0965:[C10H12O]+H+;149.1331:[C11H17]+;159.0791:[C11H12O-H]+;161.0962:[C11H12O]+H+;163.1108:[C11H12O+2H]+H+;163.1471:[C12H19]+;175.1111:[C12H14O]+H+;201.1276:[C14H18O-H]+;217.158:[C15H23O-2H]+;230.1644:[C16H21O]+H+;257.1874:[C18H25O]+;272.2071:[C19H25O+2H]+H+;369.268:[C25H38O2-H]+;393.3476:[C29H47-2H]+;395.3671:[C29H47]+;411.3598:[C29H46O]+H+;412.3626:[C29H46O+H]+H+;413.375:[C29H48O]+H+;414.3731:[C29H48O+H]+H+ UHFFFAOYSA JOLKQVLDUDGYNR 831.1759362540332 41.0391_122.8;55.054_129.0;57.0698_139.4;69.0702_160.3;71.0852_164.4;79.0549_174.8;81.0696_874.1;82.0725_83.3;83.0856_104.1;85.0665_87.4;85.1014_228.9;91.0533_179.0;93.0696_541.1;95.0855_999.0;96.089_91.6;97.0643_181.1;97.1011_333.0;107.0494_291.4;107.085_582.8;109.0642_95.7;109.1007_603.6;111.0799_141.5;111.1176_291.4;113.0593_89.5;121.064_179.0;121.0996_416.2;123.0801_135.3;123.1169_291.4;125.0602_124.9;125.0957_228.9;125.1303_131.1;126.0621_83.3;133.1006_374.6;135.0817_249.7;135.1172_312.2;136.12_145.7;137.1337_102.0;147.1168_333.0;149.0965_204.0;149.1331_270.6;159.0791_145.7;161.0962_116.5;163.1108_249.7;163.1471_208.1;175.1111_457.9;201.1276_102.0;217.158_95.7;230.1644_89.5;257.1874_133.2;272.2071_85.3;369.268_93.7;393.3476_83.3;395.3671_437.1;411.3598_520.3;412.3626_145.7;413.375_312.2;414.3731_102.0 57 93 1833 1833_CNP0109983 0.8747564347559499 0.8321922577019946 InChI=1S/C29H48O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-22-17-27(31)26-16-21(30)12-14-29(26,6)25(22)13-15-28(23,24)5/h16,18-20,22-25,27,31H,7-15,17H2,1-6H3 796.0;796.0;696.0;796.0;696.0;1244.0;1044.0;896.0;796.0;1392.0;348.0;1539.0;1244.0;1044.0;896.0;1392.0;796.0;796.0;1244.0;696.0;1044.0;1392.0;796.0;1492.0;1056.0;1244.0;1256.0;1044.0;1144.0;1392.0;796.0;1244.0;1244.0;1056.0;1044.0;1044.0;1044.0;1244.0;1392.0;1044.0;1156.0;1056.0;1256.0;1044.0;1056.0;1408.0;1144.0;1044.0;908.0;796.0;1203.0;1103.0;360.0;460.0;743.0;843.0 2 41.0391:[C]([C])[C];55.054:[C]([C])[C][C];57.0698:[C]([C])[C][C];69.0702:[C]([C])([C])[C][C];71.0852:[C]([C])([C])[C][C];79.0549:[C]1[C][C][C]([C])[C]1;81.0696:[C]1[C][C][C]([C])[C]1;82.0725:[C]([C])([C])[C]([C])[C];83.0856:[C]([C])([C])[C]([C])[C];85.0665:[C]([C][C][O])[C][C];85.1014:[C]([C])[C][C]([C])[C];91.0533:[C]1[C][C][C]=[C][C]1[C];93.0696:[C]1[C][C]C([C])([C])[C]1;95.0855:[C]1[C][C]C([C])([C])[C]1;96.089:[C]([C])[C]([C])[C]([C])[C];97.0643:C(=[C])([C][O])[C]([C])[C];97.1011:[C]([C])[C]([C])[C]([C])[C];107.0494:[C]1[C]C([C]=[C][C]1[C])=O;107.085:[C]1[C][C]([C][C])[C]([C])[C]1;109.0642:[C]1[C]C([C]=[C][C]1[C])=O;109.1007:[C]1[C][C]([C][C])[C]([C])[C]1;111.0799:C(=[C])([C]([C])[O])[C]([C])[C];111.1176:[C]([C][C][C])[C][C]([C])[C];113.0593:C([C])([C]=[C][C]([C])[O])=O;121.064:[C]1[C]C([C]=C([C])[C]1[C])=O;121.0996:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;123.0801:[C]1[C]C([C]=C([C])[C]1[C])=O;123.1169:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;125.0602:[C]1[C]C([C]=C([C][O])[C]1)=O;125.0957:[C]([C])[C]([C])C(=[C])[C]([C])[O];125.1303:[C]([C][C][C])[C]([C])[C]([C])[C];126.0621:[C]1[C]C([C]=C([C][O])[C]1)=O;133.1006:[C]1[C][C]C2([C])[C][C][C][C][C]12;135.0817:[C]1[C]C([C]=C([C][C])[C]1[C])=O;135.1172:[C]1[C][C]C2([C])[C][C][C][C][C]12;136.12:[C]1[C][C]C2([C])[C][C][C][C][C]12;137.1337:[C]1[C][C]([C]([C])[C])C([C])([C])[C]1;147.1168:[C]1[C][C]C2([C])[C][C][C][C]([C])[C]12;149.0965:[C]1[C]C([C]=[C]C1([C])[C][C][C])=O;149.1331:[C]1[C][C]C2([C])[C][C][C][C]([C])[C]12;159.0791:[C]1[C]C([C]=C2[C][C][C][C]C12[C])=O;161.0962:[C]1[C]C([C]=C2[C][C][C][C]C12[C])=O;163.1108:[C]1[C]C([C]=C2[C][C][C][C]C12[C])=O;163.1471:[C]1[C][C]([C][C])C2([C])[C][C][C][C][C]12;175.1111:[C]1[C]C([C]=C2[C][C][C][C]([C])C12[C])=O;217.158:[C]1[C][C]C2([C])[C][C][C]3[C]([C][C]([C][C]3[C])[O])[C]12;230.1644:[C]1[C][C]C2([C])[C][C][C]3[C]([C][C](C(=[C])[C]3[C])[O])[C]12;257.1874:[C]1[C][C]C2([C])[C][C][C]([C]([C])[C]12)C3([C])[C][C]C([C]=[C]3)=O;272.2071:[C]1[C][C]C2([C])[C][C][C]3[C]([C][C]C4=[C]C([C][C]C34[C])=O)[C]12;369.268:[C]([C][C]([C])[C]1[C][C][C]2[C]3[C][C](C4=[C]C([C][C]C4([C])[C]3[C][C]C12[C])=O)[O])[C][C];393.3476:[C]([C])[C]([C][C][C]([C])[C]1[C][C][C]2[C]3[C][C]C4=[C][C][C][C]C4([C])[C]3[C][C]C12[C])[C]([C])[C];395.3671:[C]([C])[C]([C][C][C]([C])[C]1[C][C][C]2[C]3[C][C]C4=[C][C][C][C]C4([C])[C]3[C][C]C12[C])[C]([C])[C];411.3598:[C]([C])[C]([C][C][C]([C])[C]1[C][C][C]2[C]3[C][C]C4=[C]C([C][C]C4([C])[C]3[C][C]C12[C])=O)[C]([C])[C];412.3626:[C]([C])[C]([C][C][C]([C])[C]1[C][C][C]2[C]3[C][C]C4=[C]C([C][C]C4([C])[C]3[C][C]C12[C])=O)[C]([C])[C];413.375:[C]([C])[C]([C][C][C]([C])[C]1[C][C][C]2[C]3[C][C](C4=[C][C][C][C]C4([C])[C]3[C][C]C12[C])[O])[C]([C])[C];414.3731:[C]([C])[C]([C][C][C]([C])[C]1[C][C][C]2[C]3[C][C](C4=[C][C][C][C]C4([C])[C]3[C][C]C12[C])[O])[C]([C])[C] 428.365430776 CNP0369094 C29H48O2 41.0391:[C3H6-H]+;55.054:[C4H8-H]+;57.0698:[C4H8]+H+;69.0702:[C5H10-H]+;71.0852:[C5H10]+H+;79.0549:[C6H9-2H]+;81.0696:[C6H9]+;82.0725:[C6H12-2H]+;83.0856:[C6H12-H]+;85.0665:[C5H8O]+H+;85.1014:[C6H13]+;91.0533:[C7H8-H]+;93.0696:[C7H11-2H]+;95.0855:[C7H11]+;96.089:[C7H14-2H]+;97.0643:[C6H8O]+H+;97.1011:[C7H14-H]+;107.0494:[C7H8O-H]+;107.085:[C8H13-2H]+;109.0642:[C7H8O]+H+;109.1007:[C8H13]+;111.0799:[C7H10O]+H+;111.1176:[C8H16-H]+;113.0593:[C6H7O2+H]+H+;121.064:[C8H8O]+H+;121.0996:[C9H15-2H]+;123.0801:[C8H8O+2H]+H+;123.1169:[C9H15]+;125.0602:[C7H7O2+H]+H+;125.0957:[C8H12O]+H+;125.1303:[C9H18-H]+;126.0621:[C7H7O2+2H]+H+;133.1006:[C10H15-2H]+;135.0817:[C9H10O]+H+;135.1172:[C10H15]+;136.12:[C10H15]+H+;137.1337:[C10H17]+;147.1168:[C11H17-2H]+;149.0965:[C10H13O]+;149.1331:[C11H17]+;159.0791:[C11H12O-H]+;161.0962:[C11H12O]+H+;163.1108:[C11H12O+2H]+H+;163.1471:[C12H19]+;175.1111:[C12H14O]+H+;217.158:[C15H22O-H]+;230.1644:[C16H23O-H]+;257.1874:[C18H25O]+;272.2071:[C19H25O+2H]+H+;369.268:[C25H38O2-H]+;393.3476:[C29H46-H]+;395.3671:[C29H46]+H+;411.3598:[C29H46O]+H+;412.3626:[C29H46O+H]+H+;413.375:[C29H48O]+H+;414.3731:[C29H48O+H]+H+ UHFFFAOYSA IWNCBADONFSAAW 822.2155760472821 41.0391_122.8;55.054_129.0;57.0698_139.4;69.0702_160.3;71.0852_164.4;79.0549_174.8;81.0696_874.1;82.0725_83.3;83.0856_104.1;85.0665_87.4;85.1014_228.9;91.0533_179.0;93.0696_541.1;95.0855_999.0;96.089_91.6;97.0643_181.1;97.1011_333.0;107.0494_291.4;107.085_582.8;109.0642_95.7;109.1007_603.6;111.0799_141.5;111.1176_291.4;113.0593_89.5;121.064_179.0;121.0996_416.2;123.0801_135.3;123.1169_291.4;125.0602_124.9;125.0957_228.9;125.1303_131.1;126.0621_83.3;133.1006_374.6;135.0817_249.7;135.1172_312.2;136.12_145.7;137.1337_102.0;147.1168_333.0;149.0965_204.0;149.1331_270.6;159.0791_145.7;161.0962_116.5;163.1108_249.7;163.1471_208.1;175.1111_457.9;217.158_95.7;230.1644_89.5;257.1874_133.2;272.2071_85.3;369.268_93.7;393.3476_83.3;395.3671_437.1;411.3598_520.3;412.3626_145.7;413.375_312.2;414.3731_102.0 56 93 1833 1833_CNP0369094 0.892598852076713 0.832129971578549 InChI=1S/C29H48O2/c1-19(2)21(14-17-30)7-6-20(3)25-10-11-26-24-9-8-22-18-23(31)12-15-28(22,4)27(24)13-16-29(25,26)5/h8,14,19-20,23-27,30-31H,6-7,9-13,15-18H2,1-5H3 796.0;796.0;696.0;696.0;896.0;896.0;696.0;696.0;796.0;696.0;1060.0;1520.0;908.0;708.0;696.0;796.0;696.0;1156.0;1244.0;908.0;1044.0;708.0;796.0;808.0;1156.0;1244.0;1056.0;796.0;796.0;696.0;696.0;1244.0;1856.0;908.0;808.0;708.0;1156.0;1056.0;1044.0;1044.0;1156.0;1244.0;796.0;1044.0;1156.0;1244.0;1592.0;1044.0;1044.0;1144.0;708.0;796.0;808.0;448.0;796.0;720.0;920.0;360.0;460.0 2 41.0391:[C]([C])[C];55.054:[C][C][C][C];57.0698:[C][C][C][C];69.0702:[C]([C])([C])[C]=[C];71.0852:[C]([C])([C])[C]=[C];79.0549:[C]([C])([C])C([C])=[C];81.0696:[C]([C])([C])C([C])=[C];82.0725:[C]([C])([C])C([C])=[C];83.0856:[C]([C])([C])C([C])=[C];85.0665:[C]([C]=[C][C][C])[O];85.1014:[C]([C])[C][C]([C])[C];91.0533:[C]1[C][C][C][C][C]1[C];93.0696:[C][C]=C([C])[C]([C])[C];95.0855:[C][C]=C([C])[C]([C])[C];96.089:[C]([C])C(=[C])[C]([C])[C];97.0643:[C]([C]=C([C])[C][C])[O];97.1011:[C]([C])C(=[C])[C]([C])[C];105.0698:[C]1[C][C][C]C(=[C])[C]1[C];107.0494:[C]1[C][C]([C]C(=[C])[C]1)[O];107.085:[C]([C])C(=[C][C])[C]([C])[C];109.0642:[C]1[C][C]([C]C(=[C])[C]1)[O];109.1007:[C]([C])C(=[C][C])[C]([C])[C];111.0799:[C]([C])C(=[C][C][O])[C][C];111.1176:[C]([C])C(=[C][C])[C]([C])[C];119.0851:[C][C]=C1[C][C][C][C][C]1[C];121.064:[C][C]=C1[C][C]([C][C][C]1)[O];121.0996:[C][C]=C1[C][C][C][C][C]1[C];123.0801:[C]1[C][C]([C]C(=[C])[C]1[C])[O];123.1169:[C]([C][C][C])C(=[C])[C]([C])[C];125.0957:[C]1[C][C]([C]C(=[C])[C]1[C])[O];125.1303:[C]([C][C][C])C(=[C])[C]([C])[C];133.1006:[C]1[C][C]C2([C])[C][C][C][C][C]12;135.0817:[C]1[C][C]([C][C]C1([C])[C][C])[O];135.1172:[C]([C][C][C])C(=[C][C])[C]([C])[C];136.12:[C]([C][C][C])C(=[C][C])[C]([C])[C];137.1337:[C]([C][C][C])C(=[C][C])[C]([C])[C];145.1001:[C]1[C]=C2[C][C][C][C]C2([C])[C][C]1;147.1168:[C]1[C]=C2[C][C][C][C]C2([C])[C][C]1;149.0965:[C]1[C]=C2[C][C]([C][C][C]2[C][C]1)[O];149.1331:[C]1[C][C]C2([C])[C][C][C][C]([C])[C]12;159.1165:[C]1[C]=C2[C][C][C][C]C2([C])[C]([C])[C]1;161.0962:[C]1[C]=C2[C][C]([C][C][C]2[C]([C])[C]1)[O];163.1108:[C]1[C]=C2[C][C]([C][C]C2([C])[C][C]1)[O];163.1471:[C]1[C][C]([C][C])C2([C])[C][C][C][C][C]12;173.1319:[C]1[C]=C2[C][C][C][C]C2([C])[C]([C][C])[C]1;175.1111:[C]1[C]=C2[C][C]([C][C][C]2[C]([C][C])[C]1)[O];186.1367:[C]1[C]=C([C])C([C])([C])[C]2[C][C][C]([C])[C][C]12;201.1648:[C]1[C]=[C][C]([C])[C]2[C][C]C3([C])[C][C][C][C]3[C]12;217.158:[C]1[C]=C2[C][C]([C][C][C]2[C]3[C][C][C]([C])[C][C]13)[O];230.1644:[C]1[C]=C2[C][C]([C][C][C]2[C]3[C][C][C]([C])[C]([C])[C]13)[O];255.2105:[C]1[C]=C2[C][C][C][C]C2([C])[C]3[C][C]C4([C])[C][C][C][C]4[C]13;257.1874:[C]1[C]=C2[C][C]([C][C][C]2[C]3[C][C]C4([C])[C][C][C][C]4[C]13)[O];257.2285:[C]1[C]=C2[C][C][C][C]C2([C])[C]3[C][C]C4([C])[C][C][C][C]4[C]13;272.2071:[C]1[C]=C2[C][C]([C][C]C2([C])[C]3[C][C]C4([C])[C][C][C][C]4[C]13)[O];369.268:[C]([C][C][C]1[C][C][C]2[C]3[C][C]=C4[C][C]([C][C]C4([C])[C]3[C][C]C12[C])[O])[C]=[C][C][O];393.3476:[C]([C][C]([C])[C]1[C][C][C]2[C]3[C][C]=C4[C][C][C][C]C4([C])[C]3[C][C]C12[C])C(=[C][C])[C]([C])[C];395.3671:[C]([C][C]([C])[C]1[C][C][C]2[C]3[C][C]=C4[C][C][C][C]C4([C])[C]3[C][C]C12[C])C(=[C][C])[C]([C])[C];411.3598:[C]([C][C]([C])[C]1[C][C][C]2[C]3[C][C]=C4[C][C]([C][C]C4([C])[C]3[C][C]C12[C])[O])C(=[C][C])[C]([C])[C];412.3626:[C]([C][C]([C])[C]1[C][C][C]2[C]3[C][C]=C4[C][C]([C][C]C4([C])[C]3[C][C]C12[C])[O])C(=[C][C])[C]([C])[C] 428.365430776 CNP0227726 C29H48O2 41.0391:[C3H6-H]+;55.054:[C4H8-H]+;57.0698:[C4H8]+H+;69.0702:[C5H8]+H+;71.0852:[C5H8+2H]+H+;79.0549:[C6H9-2H]+;81.0696:[C6H9]+;82.0725:[C6H9]+H+;83.0856:[C6H9+H]+H+;85.0665:[C5H8O]+H+;85.1014:[C6H11+H]+H+;91.0533:[C7H9-2H]+;93.0696:[C7H11-2H]+;95.0855:[C7H11]+;96.089:[C7H12]+;97.0643:[C6H10O-H]+;97.1011:[C7H12]+H+;105.0698:[C8H10-H]+;107.0494:[C7H9O-2H]+;107.085:[C8H13-2H]+;109.0642:[C7H9O]+;109.1007:[C8H13]+;111.0799:[C7H12O-H]+;111.1176:[C8H13+H]+H+;119.0851:[C9H12-H]+;121.064:[C8H11O-2H]+;121.0996:[C9H12]+H+;123.0801:[C8H12O-H]+;123.1169:[C9H16-H]+;125.0957:[C8H12O]+H+;125.1303:[C9H16]+H+;133.1006:[C10H15-2H]+;135.0817:[C9H13O-2H]+;135.1172:[C10H17-2H]+;136.12:[C10H17-H]+;137.1337:[C10H17]+;145.1001:[C11H14-H]+;147.1168:[C11H14]+H+;149.0965:[C10H13O]+;149.1331:[C11H17]+;159.1165:[C12H16-H]+;161.0962:[C11H15O-2H]+;163.1108:[C11H16O-H]+;163.1471:[C12H19]+;173.1319:[C13H18-H]+;175.1111:[C12H17O-2H]+;186.1367:[C14H20-2H]+;201.1648:[C15H21]+;217.158:[C15H21O]+;230.1644:[C16H23O-H]+;255.2105:[C19H27]+;257.1874:[C18H26O-H]+;257.2285:[C19H27+H]+H+;272.2071:[C19H29O-H]+;369.268:[C25H38O2-H]+;393.3476:[C29H44]+H+;395.3671:[C29H44+2H]+H+;411.3598:[C29H46O]+H+;412.3626:[C29H46O+H]+H+ UHFFFAOYSA NXXZMPXKMCLZAV 822.1540366368939 41.0391_122.8;55.054_129.0;57.0698_139.4;69.0702_160.3;71.0852_164.4;79.0549_174.8;81.0696_874.1;82.0725_83.3;83.0856_104.1;85.0665_87.4;85.1014_228.9;91.0533_179.0;93.0696_541.1;95.0855_999.0;96.089_91.6;97.0643_181.1;97.1011_333.0;105.0698_707.6;107.0494_291.4;107.085_582.8;109.0642_95.7;109.1007_603.6;111.0799_141.5;111.1176_291.4;119.0851_160.3;121.064_179.0;121.0996_416.2;123.0801_135.3;123.1169_291.4;125.0957_228.9;125.1303_131.1;133.1006_374.6;135.0817_249.7;135.1172_312.2;136.12_145.7;137.1337_102.0;145.1001_374.6;147.1168_333.0;149.0965_204.0;149.1331_270.6;159.1165_478.7;161.0962_116.5;163.1108_249.7;163.1471_208.1;173.1319_228.9;175.1111_457.9;186.1367_91.6;201.1648_118.6;217.158_95.7;230.1644_89.5;255.2105_99.9;257.1874_133.2;257.2285_93.7;272.2071_85.3;369.268_93.7;393.3476_83.3;395.3671_437.1;411.3598_520.3;412.3626_145.7 59 93 1833 1833_CNP0227726 0.9731238816642599 0.8318684489342242 InChI=1S/C29H48O2/c1-7-20(18(2)3)16-27(31)19(4)24-10-11-25-23-9-8-21-17-22(30)12-14-28(21,5)26(23)13-15-29(24,25)6/h7-8,18-19,22-27,30-31H,9-17H2,1-6H3 696.0;696.0;896.0;696.0;896.0;1244.0;796.0;448.0;348.0;696.0;448.0;1520.0;1244.0;1044.0;448.0;1160.0;348.0;1156.0;1244.0;808.0;1044.0;708.0;796.0;908.0;1156.0;1244.0;1056.0;796.0;1044.0;696.0;1144.0;1244.0;1856.0;908.0;808.0;708.0;1156.0;1056.0;1044.0;1044.0;1156.0;1244.0;796.0;1044.0;1156.0;1244.0;1592.0;1044.0;1044.0;1144.0;708.0;796.0;808.0;448.0;796.0;720.0;920.0;360.0;460.0 2 41.0391:[C]([C])=[C];55.054:[C]([C])=[C][C];57.0698:[C]([C])=[C][C];69.0702:[C]([C])([C])[C]=[C];71.0852:[C]([C])([C])[C]=[C];79.0549:[C]1[C][C][C]([C])[C]1;81.0696:[C]([C])([C])C(=[C])[C];82.0725:[C]([C])=[C][C]([C])[C];83.0856:[C]([C])=[C][C]([C])[C];85.0665:[C]([C])=[C][C][C][O];85.1014:[C]([C])=[C][C]([C])[C];91.0533:[C]1[C][C][C][C][C]1[C];93.0696:[C]1[C][C]C([C])([C])[C]1;95.0855:[C]1[C][C]C([C])([C])[C]1;96.089:[C]([C])=C([C])[C]([C])[C];97.0643:[C]([C])([C])[C][C][C][O];97.1011:[C]([C])=C([C])[C]([C])[C];105.0698:[C]1[C][C][C]C(=[C])[C]1[C];107.0494:[C]1[C][C]([C]C(=[C])[C]1)[O];107.085:[C]([C])=C([C][C])[C]([C])[C];109.0642:[C]1[C][C]([C]C(=[C])[C]1)[O];109.1007:[C]([C])=C([C][C])[C]([C])[C];111.0799:[C]([C])([C])C(=[C])[C][C][O];111.1176:[C]([C])=C([C][C])[C]([C])[C];119.0851:[C][C]=C1[C][C][C][C][C]1[C];121.064:[C][C]=C1[C][C]([C][C][C]1)[O];121.0996:[C][C]=C1[C][C][C][C][C]1[C];123.0801:[C]1[C][C]([C]C(=[C])[C]1[C])[O];123.1169:[C]1[C][C]([C][C])C([C])([C])[C]1;125.0957:[C]1[C][C]([C]C(=[C])[C]1[C])[O];125.1303:[C]1[C][C]([C][C])C([C])([C])[C]1;133.1006:[C]1[C][C]C2([C])[C][C][C][C][C]12;135.0817:[C]1[C][C]([C][C]C1([C])[C][C])[O];135.1172:[C]([C])=C([C][C][C][C])[C]([C])[C];136.12:[C]([C])=C([C][C][C][C])[C]([C])[C];137.1337:[C]([C])=C([C][C][C][C])[C]([C])[C];145.1001:[C]1[C]=C2[C][C][C][C]C2([C])[C][C]1;147.1168:[C]1[C]=C2[C][C][C][C]C2([C])[C][C]1;149.0965:[C]1[C]=C2[C][C]([C][C][C]2[C][C]1)[O];149.1331:[C]1[C][C]C2([C])[C][C][C][C]([C])[C]12;159.1165:[C]1[C]=C2[C][C][C][C]C2([C])[C]([C])[C]1;161.0962:[C]1[C]=C2[C][C]([C][C][C]2[C]([C])[C]1)[O];163.1108:[C]1[C]=C2[C][C]([C][C]C2([C])[C][C]1)[O];163.1471:[C]1[C][C]([C][C])C2([C])[C][C][C][C][C]12;173.1319:[C]1[C]=C2[C][C][C][C]C2([C])[C]([C][C])[C]1;175.1111:[C]1[C]=C2[C][C]([C][C][C]2[C]([C][C])[C]1)[O];186.1367:[C]1[C]=C([C])C([C])([C])[C]2[C][C][C]([C])[C][C]12;201.1648:[C]1[C]=[C][C]([C])[C]2[C][C]C3([C])[C][C][C][C]3[C]12;217.158:[C]1[C]=C2[C][C]([C][C][C]2[C]3[C][C][C]([C])[C][C]13)[O];230.1644:[C]1[C]=C2[C][C]([C][C][C]2[C]3[C][C][C]([C])[C]([C])[C]13)[O];255.2105:[C]1[C]=C2[C][C][C][C]C2([C])[C]3[C][C]C4([C])[C][C][C][C]4[C]13;257.1874:[C]1[C]=C2[C][C]([C][C][C]2[C]3[C][C]C4([C])[C][C][C][C]4[C]13)[O];257.2285:[C]1[C]=C2[C][C][C][C]C2([C])[C]3[C][C]C4([C])[C][C][C][C]4[C]13;272.2071:[C]1[C]=C2[C][C]([C][C]C2([C])[C]3[C][C]C4([C])[C][C][C][C]4[C]13)[O];369.268:[C]1[C]=C2[C][C]([C][C]C2([C])[C]3[C][C]C4([C])[C]([C][C][C]4[C]13)[C]([C])[C]([C][C]=[C])[O])[O];393.3476:[C]([C])=C([C][C][C]([C])[C]1[C][C][C]2[C]3[C][C]=C4[C][C][C][C]C4([C])[C]3[C][C]C12[C])[C]([C])[C];395.3671:[C]([C])=C([C][C][C]([C])[C]1[C][C][C]2[C]3[C][C]=C4[C][C][C][C]C4([C])[C]3[C][C]C12[C])[C]([C])[C];411.3598:[C]([C])=C([C][C]([C]([C])[C]1[C][C][C]2[C]3[C][C]=C4[C][C][C][C]C4([C])[C]3[C][C]C12[C])[O])[C]([C])[C];412.3626:[C]([C])=C([C][C]([C]([C])[C]1[C][C][C]2[C]3[C][C]=C4[C][C][C][C]C4([C])[C]3[C][C]C12[C])[O])[C]([C])[C] 428.365430776 CNP0226294 C29H48O2 41.0391:[C3H4]+H+;55.054:[C4H6]+H+;57.0698:[C4H6+2H]+H+;69.0702:[C5H8]+H+;71.0852:[C5H8+2H]+H+;79.0549:[C6H9-2H]+;81.0696:[C6H10-H]+;82.0725:[C6H11-H]+;83.0856:[C6H11]+;85.0665:[C5H8O]+H+;85.1014:[C6H11+H]+H+;91.0533:[C7H9-2H]+;93.0696:[C7H11-2H]+;95.0855:[C7H11]+;96.089:[C7H13-H]+;97.0643:[C6H11O-2H]+;97.1011:[C7H13]+;105.0698:[C8H10-H]+;107.0494:[C7H9O-2H]+;107.085:[C8H12-H]+;109.0642:[C7H9O]+;109.1007:[C8H12]+H+;111.0799:[C7H12O-H]+;111.1176:[C8H12+2H]+H+;119.0851:[C9H12-H]+;121.064:[C8H11O-2H]+;121.0996:[C9H12]+H+;123.0801:[C8H12O-H]+;123.1169:[C9H15]+;125.0957:[C8H12O]+H+;125.1303:[C9H15+H]+H+;133.1006:[C10H15-2H]+;135.0817:[C9H13O-2H]+;135.1172:[C10H17-2H]+;136.12:[C10H17-H]+;137.1337:[C10H17]+;145.1001:[C11H14-H]+;147.1168:[C11H14]+H+;149.0965:[C10H13O]+;149.1331:[C11H17]+;159.1165:[C12H16-H]+;161.0962:[C11H15O-2H]+;163.1108:[C11H16O-H]+;163.1471:[C12H19]+;173.1319:[C13H18-H]+;175.1111:[C12H17O-2H]+;186.1367:[C14H20-2H]+;201.1648:[C15H21]+;217.158:[C15H21O]+;230.1644:[C16H23O-H]+;255.2105:[C19H27]+;257.1874:[C18H26O-H]+;257.2285:[C19H27+H]+H+;272.2071:[C19H29O-H]+;369.268:[C25H38O2-H]+;393.3476:[C29H44]+H+;395.3671:[C29H44+2H]+H+;411.3598:[C29H46O]+H+;412.3626:[C29H46O+H]+H+ UHFFFAOYSA IYBGBNAVLWUPQU 821.8956492394352 41.0391_122.8;55.054_129.0;57.0698_139.4;69.0702_160.3;71.0852_164.4;79.0549_174.8;81.0696_874.1;82.0725_83.3;83.0856_104.1;85.0665_87.4;85.1014_228.9;91.0533_179.0;93.0696_541.1;95.0855_999.0;96.089_91.6;97.0643_181.1;97.1011_333.0;105.0698_707.6;107.0494_291.4;107.085_582.8;109.0642_95.7;109.1007_603.6;111.0799_141.5;111.1176_291.4;119.0851_160.3;121.064_179.0;121.0996_416.2;123.0801_135.3;123.1169_291.4;125.0957_228.9;125.1303_131.1;133.1006_374.6;135.0817_249.7;135.1172_312.2;136.12_145.7;137.1337_102.0;145.1001_374.6;147.1168_333.0;149.0965_204.0;149.1331_270.6;159.1165_478.7;161.0962_116.5;163.1108_249.7;163.1471_208.1;173.1319_228.9;175.1111_457.9;186.1367_91.6;201.1648_118.6;217.158_95.7;230.1644_89.5;255.2105_99.9;257.1874_133.2;257.2285_93.7;272.2071_85.3;369.268_93.7;393.3476_83.3;395.3671_437.1;411.3598_520.3;412.3626_145.7 59 93 1833 1833_CNP0226294 0.9867910755739641 0.8301588073986638 InChI=1S/C29H48O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-27-25(13-15-29(23,24)6)28(5)14-12-22(30)16-21(28)17-26(27)31/h16,18-20,23-27,31H,7-15,17H2,1-6H3 796.0;796.0;696.0;796.0;696.0;1244.0;1044.0;896.0;796.0;1392.0;348.0;1539.0;1244.0;1044.0;896.0;1392.0;796.0;1539.0;796.0;1244.0;696.0;1044.0;1392.0;796.0;1492.0;796.0;1244.0;696.0;1044.0;1392.0;1392.0;796.0;1392.0;1244.0;1156.0;1044.0;1044.0;1044.0;1392.0;1244.0;1156.0;1056.0;1244.0;1044.0;1056.0;1408.0;1144.0;1044.0;908.0;796.0;1203.0;1103.0;360.0;460.0;743.0;843.0 2 41.0391:[C]([C])[C];55.054:[C]([C])[C][C];57.0698:[C]([C])[C][C];69.0702:[C]([C])([C])[C][C];71.0852:[C]([C])([C])[C][C];79.0549:[C]1[C][C][C]([C])[C]1;81.0696:[C]1[C][C][C]([C])[C]1;82.0725:[C]([C])([C])[C]([C])[C];83.0856:[C]([C])([C])[C]([C])[C];85.0665:[C]([C])[C][C]([C])[O];85.1014:[C]([C])[C][C]([C])[C];91.0533:[C]1[C][C][C]=[C][C]1[C];93.0696:[C]1[C][C]C([C])([C])[C]1;95.0855:[C]1[C][C]C([C])([C])[C]1;96.089:[C]([C])[C]([C])[C]([C])[C];97.0643:[C]([C][C]=O)[C]([C])[C];97.1011:[C]([C])[C]([C])[C]([C])[C];105.0698:[C]1[C][C][C]=C([C])[C]1[C];107.0494:[C]1[C]C([C]=[C][C]1[C])=O;107.085:[C]1[C][C]([C][C])[C]([C])[C]1;109.0642:[C]1[C]C([C]=[C][C]1[C])=O;109.1007:[C]1[C][C]([C][C])[C]([C])[C]1;111.0799:C(=[C])([C][C][O])[C]([C])[C];111.1176:[C]([C][C][C])[C][C]([C])[C];113.0593:[C](=[C]C([C])=O)[C][C][O];121.064:[C]1[C]C([C]=C([C])[C]1[C])=O;121.0996:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;123.0801:[C]1[C]C([C]=C([C])[C]1[C])=O;123.1169:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;125.0602:[C][C]C([C]=[C][C][C][O])=O;125.0957:[C]([C])[C]([C])C(=[C])[C][C][O];125.1303:[C]([C][C][C])[C]([C])[C]([C])[C];126.0621:[C][C]C([C]=[C][C][C][O])=O;133.1006:[C]1[C][C]C2([C])[C][C][C][C][C]12;135.0817:[C]1[C]C([C]=C([C][C])[C]1[C])=O;135.1172:[C]1[C][C]C2([C])[C][C][C][C][C]12;136.12:[C]1[C][C]C2([C])[C][C][C][C][C]12;137.1337:[C]1[C][C]([C]([C])[C])C([C])([C])[C]1;149.0965:[C]1[C]C([C]=C([C])C1([C])[C][C])=O;149.1331:[C]1[C][C]([C]([C])[C])C([C])([C][C])[C]1;159.0791:[C]1[C]C([C]=C2[C][C][C][C]C12[C])=O;161.0962:[C]1[C]C([C]=C2[C][C][C][C]C12[C])=O;163.1108:[C]1[C][C]C2([C])[C][C][C][C]([C]12)[C][O];163.1471:[C]1[C][C]([C][C])C2([C])[C][C][C][C][C]12;175.1111:[C]1[C]C([C]=C2[C][C][C][C]([C])C12[C])=O;217.158:[C]1[C][C]C2([C])[C][C][C]3[C]([C]12)[C]([C][C][C]3[C])[O];230.1644:[C]1[C][C]C2([C])[C][C][C]3[C]([C]12)[C]([C]C(=[C])[C]3[C])[O];257.1874:[C]1[C][C]C2([C])[C][C][C]([C][C]12)C3([C])[C][C]C([C]=C3[C])=O;272.2071:[C]1[C][C]C2([C])[C][C][C]3[C]([C]12)[C][C]C4=[C]C([C][C]C43[C])=O;369.268:[C]([C][C]([C])[C]1[C][C][C]2[C]3[C]([C][C]C12[C])C4([C])[C][C]C([C]=C4[C][C]3[O])=O)[C][C];393.3476:[C]([C])[C]([C][C][C]([C])[C]1[C][C][C]2[C]3[C]([C][C]C12[C])C4([C])[C][C][C][C]=C4[C][C]3)[C]([C])[C];395.3671:[C]([C])[C]([C][C][C]([C])[C]1[C][C][C]2[C]3[C]([C][C]C12[C])C4([C])[C][C][C][C]=C4[C][C]3)[C]([C])[C];411.3598:[C]([C])[C]([C][C][C]([C])[C]1[C][C][C]2[C]3[C]([C][C]C12[C])C4([C])[C][C]C([C]=C4[C][C]3)=O)[C]([C])[C];412.3626:[C]([C])[C]([C][C][C]([C])[C]1[C][C][C]2[C]3[C]([C][C]C12[C])C4([C])[C][C]C([C]=C4[C][C]3)=O)[C]([C])[C];413.375:[C]([C])[C]([C][C][C]([C])[C]1[C][C][C]2[C]3[C]([C][C]C12[C])C4([C])[C][C][C][C]=C4[C][C]3[O])[C]([C])[C];414.3731:[C]([C])[C]([C][C][C]([C])[C]1[C][C][C]2[C]3[C]([C][C]C12[C])C4([C])[C][C][C][C]=C4[C][C]3[O])[C]([C])[C] 428.365430776 CNP0202583 C29H48O2 41.0391:[C3H6-H]+;55.054:[C4H8-H]+;57.0698:[C4H8]+H+;69.0702:[C5H10-H]+;71.0852:[C5H10]+H+;79.0549:[C6H9-2H]+;81.0696:[C6H9]+;82.0725:[C6H12-2H]+;83.0856:[C6H12-H]+;85.0665:[C5H8O]+H+;85.1014:[C6H13]+;91.0533:[C7H8-H]+;93.0696:[C7H11-2H]+;95.0855:[C7H11]+;96.089:[C7H14-2H]+;97.0643:[C6H8O]+H+;97.1011:[C7H14-H]+;105.0698:[C8H10-H]+;107.0494:[C7H8O-H]+;107.085:[C8H13-2H]+;109.0642:[C7H8O]+H+;109.1007:[C8H13]+;111.0799:[C7H10O]+H+;111.1176:[C8H16-H]+;113.0593:[C6H7O2+H]+H+;121.064:[C8H10O-H]+;121.0996:[C9H15-2H]+;123.0801:[C8H10O]+H+;123.1169:[C9H15]+;125.0602:[C7H9O2]+;125.0957:[C8H12O]+H+;125.1303:[C9H18-H]+;126.0621:[C7H9O2]+H+;133.1006:[C10H15-2H]+;135.0817:[C9H9O+H]+H+;135.1172:[C10H15]+;136.12:[C10H15]+H+;137.1337:[C10H17]+;149.0965:[C10H13O]+;149.1331:[C11H19-2H]+;159.0791:[C11H12O-H]+;161.0962:[C11H12O]+H+;163.1108:[C11H17O-2H]+;163.1471:[C12H19]+;175.1111:[C12H14O]+H+;217.158:[C15H22O-H]+;230.1644:[C16H23O-H]+;257.1874:[C18H25O]+;272.2071:[C19H25O+2H]+H+;369.268:[C25H38O2-H]+;393.3476:[C29H46-H]+;395.3671:[C29H46]+H+;411.3598:[C29H46O]+H+;412.3626:[C29H46O+H]+H+;413.375:[C29H48O]+H+;414.3731:[C29H48O+H]+H+ UHFFFAOYSA DESNVFJPSFPUNJ 820.206503627967 41.0391_122.8;55.054_129.0;57.0698_139.4;69.0702_160.3;71.0852_164.4;79.0549_174.8;81.0696_874.1;82.0725_83.3;83.0856_104.1;85.0665_87.4;85.1014_228.9;91.0533_179.0;93.0696_541.1;95.0855_999.0;96.089_91.6;97.0643_181.1;97.1011_333.0;105.0698_707.6;107.0494_291.4;107.085_582.8;109.0642_95.7;109.1007_603.6;111.0799_141.5;111.1176_291.4;113.0593_89.5;121.064_179.0;121.0996_416.2;123.0801_135.3;123.1169_291.4;125.0602_124.9;125.0957_228.9;125.1303_131.1;126.0621_83.3;133.1006_374.6;135.0817_249.7;135.1172_312.2;136.12_145.7;137.1337_102.0;149.0965_204.0;149.1331_270.6;159.0791_145.7;161.0962_116.5;163.1108_249.7;163.1471_208.1;175.1111_457.9;217.158_95.7;230.1644_89.5;257.1874_133.2;272.2071_85.3;369.268_93.7;393.3476_83.3;395.3671_437.1;411.3598_520.3;412.3626_145.7;413.375_312.2;414.3731_102.0 56 93 1833 1833_CNP0202583 0.9152835303670376 0.8290773973419179 InChI=1S/C29H48O2/c1-18(2)23(20(4)30)9-7-19(3)25-11-12-26-24-10-8-21-17-22(31)13-15-28(21,5)27(24)14-16-29(25,26)6/h8-9,18-20,22,24-27,30-31H,7,10-17H2,1-6H3 796.0;960.0;1060.0;696.0;896.0;1244.0;796.0;696.0;696.0;696.0;896.0;1520.0;908.0;708.0;708.0;796.0;808.0;1156.0;1244.0;908.0;1044.0;708.0;796.0;696.0;1156.0;1244.0;1056.0;796.0;1044.0;696.0;1144.0;1244.0;1856.0;908.0;808.0;708.0;1156.0;1056.0;1044.0;1044.0;1156.0;1244.0;796.0;1044.0;1156.0;1244.0;1592.0;1044.0;1044.0;1144.0;708.0;796.0;808.0;448.0;796.0;720.0;920.0;360.0;460.0 2 41.0391:[C]([C])[C];55.054:[C]([C])([C])[C];57.0698:[C]([C])([C])[C];69.0702:[C]([C])([C])[C]=[C];71.0852:[C]([C])([C])[C]=[C];79.0549:[C]1[C][C][C]([C])[C]1;81.0696:[C]([C])=[C][C]([C])[C];82.0725:[C]([C])=[C][C]([C])[C];83.0856:[C]([C])=[C][C]([C])[C];85.0665:[C]([C])=[C][C]([C])[O];85.1014:[C]([C])=[C][C]([C])[C];91.0533:[C]1[C][C][C][C][C]1[C];93.0696:[C]([C])([C])C(=[C])[C][C];95.0855:[C]([C])([C])C(=[C])[C][C];96.089:[C]([C])([C])C(=[C])[C][C];97.0643:[C]([C])C(=[C])[C]([C])[O];97.1011:[C]([C])([C])C(=[C])[C][C];105.0698:[C]1[C][C][C]C(=[C])[C]1[C];107.0494:[C]1[C][C]([C]C(=[C])[C]1)[O];107.085:[C]([C])=C([C]([C])[C])[C][C];109.0642:[C]1[C][C]([C]C(=[C])[C]1)[O];109.1007:[C]([C])=C([C]([C])[C])[C][C];111.0799:[C]([C])=C([C][C])[C]([C])[O];111.1176:[C]([C][C][C])=[C][C]([C])[C];119.0851:[C][C]=C1[C][C][C][C][C]1[C];121.064:[C][C]=C1[C][C]([C][C][C]1)[O];121.0996:[C][C]=C1[C][C][C][C][C]1[C];123.0801:[C]1[C][C]([C]C(=[C])[C]1[C])[O];123.1169:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;125.0957:[C]1[C][C]([C]C(=[C])[C]1[C])[O];125.1303:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;133.1006:[C]1[C][C]C2([C])[C][C][C][C][C]12;135.0817:[C]1[C][C]([C][C]C1([C])[C][C])[O];135.1172:[C]([C][C][C])=C([C]([C])[C])[C][C];136.12:[C]([C][C][C])=C([C]([C])[C])[C][C];137.1337:[C]([C][C][C])=C([C]([C])[C])[C][C];145.1001:[C]1[C]=C2[C][C][C][C]C2([C])[C][C]1;147.1168:[C]1[C]=C2[C][C][C][C]C2([C])[C][C]1;149.0965:[C]1[C]=C2[C][C]([C][C][C]2[C][C]1)[O];149.1331:[C]1[C][C]C2([C])[C][C][C][C]([C])[C]12;159.1165:[C]1[C]=C2[C][C][C][C]C2([C])[C]([C])[C]1;161.0962:[C]1[C]=C2[C][C]([C][C][C]2[C]([C])[C]1)[O];163.1108:[C]1[C]=C2[C][C]([C][C]C2([C])[C][C]1)[O];163.1471:[C]1[C][C]([C][C])C2([C])[C][C][C][C][C]12;173.1319:[C]1[C]=C2[C][C][C][C]C2([C])[C]([C][C])[C]1;175.1111:[C]1[C]=C2[C][C]([C][C][C]2[C]([C][C])[C]1)[O];186.1367:[C]1[C]=C([C])C([C])([C])[C]2[C][C][C]([C])[C][C]12;201.1648:[C]1[C]=[C][C]([C])[C]2[C][C]C3([C])[C][C][C][C]3[C]12;217.158:[C]1[C]=C2[C][C]([C][C][C]2[C]3[C][C][C]([C])[C][C]13)[O];230.1644:[C]1[C]=C2[C][C]([C][C][C]2[C]3[C][C][C]([C])[C]([C])[C]13)[O];255.2105:[C]1[C]=C2[C][C][C][C]C2([C])[C]3[C][C]C4([C])[C][C][C][C]4[C]13;257.1874:[C]1[C]=C2[C][C]([C][C][C]2[C]3[C][C]C4([C])[C][C][C][C]4[C]13)[O];257.2285:[C]1[C]=C2[C][C][C][C]C2([C])[C]3[C][C]C4([C])[C][C][C][C]4[C]13;272.2071:[C]1[C]=C2[C][C]([C][C]C2([C])[C]3[C][C]C4([C])[C][C][C][C]4[C]13)[O];369.268:[C]([C][C][C]1[C][C][C]2[C]3[C][C]=C4[C][C]([C][C]C4([C])[C]3[C][C]C12[C])[O])=[C][C]([C])[O];393.3476:[C]([C][C]([C])[C]1[C][C][C]2[C]3[C][C]=C4[C][C][C][C]C4([C])[C]3[C][C]C12[C])=C([C]([C])[C])[C][C];395.3671:[C]([C][C]([C])[C]1[C][C][C]2[C]3[C][C]=C4[C][C][C][C]C4([C])[C]3[C][C]C12[C])=C([C]([C])[C])[C][C];411.3598:[C]([C][C]([C])[C]1[C][C][C]2[C]3[C][C]=C4[C][C]([C][C]C4([C])[C]3[C][C]C12[C])[O])=C([C]([C])[C])[C][C];412.3626:[C]([C][C]([C])[C]1[C][C][C]2[C]3[C][C]=C4[C][C]([C][C]C4([C])[C]3[C][C]C12[C])[O])=C([C]([C])[C])[C][C] 428.365430776 CNP0247918 C29H48O2 41.0391:[C3H6-H]+;55.054:[C4H7]+;57.0698:[C4H7+H]+H+;69.0702:[C5H8]+H+;71.0852:[C5H8+2H]+H+;79.0549:[C6H9-2H]+;81.0696:[C6H10-H]+;82.0725:[C6H10]+;83.0856:[C6H10]+H+;85.0665:[C5H8O]+H+;85.1014:[C6H10+2H]+H+;91.0533:[C7H9-2H]+;93.0696:[C7H11-2H]+;95.0855:[C7H11]+;96.089:[C7H11]+H+;97.0643:[C6H10O-H]+;97.1011:[C7H11+H]+H+;105.0698:[C8H10-H]+;107.0494:[C7H9O-2H]+;107.085:[C8H13-2H]+;109.0642:[C7H9O]+;109.1007:[C8H13]+;111.0799:[C7H12O-H]+;111.1176:[C8H14]+H+;119.0851:[C9H12-H]+;121.064:[C8H11O-2H]+;121.0996:[C9H12]+H+;123.0801:[C8H12O-H]+;123.1169:[C9H15]+;125.0957:[C8H12O]+H+;125.1303:[C9H15+H]+H+;133.1006:[C10H15-2H]+;135.0817:[C9H13O-2H]+;135.1172:[C10H17-2H]+;136.12:[C10H17-H]+;137.1337:[C10H17]+;145.1001:[C11H14-H]+;147.1168:[C11H14]+H+;149.0965:[C10H13O]+;149.1331:[C11H17]+;159.1165:[C12H16-H]+;161.0962:[C11H15O-2H]+;163.1108:[C11H16O-H]+;163.1471:[C12H19]+;173.1319:[C13H18-H]+;175.1111:[C12H17O-2H]+;186.1367:[C14H20-2H]+;201.1648:[C15H21]+;217.158:[C15H21O]+;230.1644:[C16H23O-H]+;255.2105:[C19H27]+;257.1874:[C18H26O-H]+;257.2285:[C19H27+H]+H+;272.2071:[C19H29O-H]+;369.268:[C25H38O2-H]+;393.3476:[C29H44]+H+;395.3671:[C29H44+2H]+H+;411.3598:[C29H46O]+H+;412.3626:[C29H46O+H]+H+ UHFFFAOYSA IMNJVKLONREOMN 819.1380579839208 41.0391_122.8;55.054_129.0;57.0698_139.4;69.0702_160.3;71.0852_164.4;79.0549_174.8;81.0696_874.1;82.0725_83.3;83.0856_104.1;85.0665_87.4;85.1014_228.9;91.0533_179.0;93.0696_541.1;95.0855_999.0;96.089_91.6;97.0643_181.1;97.1011_333.0;105.0698_707.6;107.0494_291.4;107.085_582.8;109.0642_95.7;109.1007_603.6;111.0799_141.5;111.1176_291.4;119.0851_160.3;121.064_179.0;121.0996_416.2;123.0801_135.3;123.1169_291.4;125.0957_228.9;125.1303_131.1;133.1006_374.6;135.0817_249.7;135.1172_312.2;136.12_145.7;137.1337_102.0;145.1001_374.6;147.1168_333.0;149.0965_204.0;149.1331_270.6;159.1165_478.7;161.0962_116.5;163.1108_249.7;163.1471_208.1;173.1319_228.9;175.1111_457.9;186.1367_91.6;201.1648_118.6;217.158_95.7;230.1644_89.5;255.2105_99.9;257.1874_133.2;257.2285_93.7;272.2071_85.3;369.268_93.7;393.3476_83.3;395.3671_437.1;411.3598_520.3;412.3626_145.7 59 93 1833 1833_CNP0247918 0.9718613992696564 0.828806067171569 InChI=1S/C29H48O2/c1-17(2)19(4)27(31)16-18(3)22-10-11-24-21-8-9-23-20(5)26(30)13-15-29(23,7)25(21)12-14-28(22,24)6/h17-18,20-26,30H,4,8-16H2,1-3,5-7H3 796.0;696.0;896.0;348.0;448.0;1244.0;1044.0;1044.0;1044.0;796.0;1144.0;1244.0;1044.0;1044.0;348.0;1144.0;1244.0;1156.0;1044.0;1044.0;348.0;1144.0;1244.0;1156.0;796.0;1044.0;696.0;1144.0;1244.0;1244.0;1044.0;1044.0;1044.0;1244.0;1244.0;1044.0;1244.0;1044.0;1244.0;1244.0;1244.0;1144.0;1244.0;1156.0;896.0;796.0;1303.0;1103.0;360.0;460.0;743.0;843.0 2 41.0391:[C]([C])[C];55.054:[C]([C])[C]=[C];57.0698:[C]([C])[C]=[C];69.0702:[C]([C])([C])[C]=[C];71.0852:[C]([C])([C])[C]=[C];79.0549:[C]1[C][C][C]([C])[C]1;81.0696:[C]1[C][C][C]([C])[C]1;82.0725:[C]1[C][C][C]([C])[C]1;83.0856:[C][C][C][C]([C])[C];85.0665:[C][C][C]([C][C])[O];85.1014:[C][C][C][C]([C])[C];93.0696:[C]1[C][C]C([C])([C])[C]1;95.0855:[C]1[C][C]C([C])([C])[C]1;96.089:[C]1[C][C]C([C])([C])[C]1;97.0643:[C]([C])([C])C(=[C])[C]=O;97.1011:[C]1[C][C]C([C])([C])[C]1;107.0494:[C]([C])([C]C([C]=[C])=O)[C];107.085:[C]1[C][C][C]([C])[C][C]1[C];109.0642:[C]([C])([C]C([C]=[C])=O)[C];109.1007:[C]1[C][C]([C][C])[C]([C])[C]1;111.0799:[C]([C])([C])C(=[C])C([C])=O;111.1176:[C]1[C][C]([C][C])[C]([C])[C]1;121.064:[C]([C])([C]C([C]=[C])=O)[C][C];121.0996:[C]1[C][C][C]([C])[C]([C])[C]1[C];123.0801:[C]([C])C(=[C])C([C][C][C])=O;123.1169:[C]1[C][C]([C][C])C([C])([C])[C]1;125.0957:[C]([C])C(=[C])C([C][C][C])=O;125.1303:[C]1[C][C]([C][C])C([C])([C])[C]1;133.1006:[C]1[C][C]C2([C])[C][C][C][C][C]12;135.0817:[C]([C])C(=[C])C([C][C]([C])[C])=O;135.1172:[C]1[C][C]C2([C])[C][C][C][C][C]12;136.12:[C]1[C][C]C2([C])[C][C][C][C][C]12;137.1337:[C]1[C][C]([C][C])C([C])([C][C])[C]1;147.1168:[C]1[C][C]C2([C])[C][C][C][C]([C])[C]12;149.0965:[C]([C])C(=[C])C([C][C]([C])[C][C])=O;149.1331:[C]1[C][C]C2([C])[C][C][C][C]([C])[C]12;163.1108:[C][C][C][C]([C])[C]C(C(=[C])[C][C])=O;163.1471:[C]1[C][C]([C][C])C2([C])[C][C][C][C][C]12;175.1111:[C]1[C][C]([C]([C])[C]C([C]=[C])=O)[C]([C])[C]1;201.1648:[C]1[C][C]2[C]3[C][C][C]C3([C])[C][C][C]2[C]([C])[C]1;217.158:[C]1[C][C]([C]([C])[C][C]=O)C2([C])[C][C][C][C]([C])[C]12;230.1644:[C]1[C][C]([C]([C])[C]C([C]=[C])=O)C2([C])[C][C][C][C][C]12;257.1874:[C]1[C][C]([C]([C])[C]C(C(=[C])[C][C])=O)C2([C])[C][C][C][C][C]12;257.2285:[C]1[C][C]2[C]([C][C])[C]([C])[C][C][C]2C3([C])[C][C][C][C]([C])[C]13;272.2071:[C]1[C][C]2[C]3[C][C][C]C3([C])[C][C][C]2C4([C])[C][C][C]([C][C]14)[O];369.268:[C]1[C][C]2[C]3[C][C][C]([C][C]C([C]=[C])=O)C3([C])[C][C][C]2C4([C])[C][C][C]([C]([C])[C]14)[O];393.3476:[C]1[C][C]2[C]3[C][C][C]([C]([C])[C][C]C(=[C])[C]([C])[C])C3([C])[C][C][C]2C4([C])[C][C][C][C]([C])[C]14;395.3671:[C]1[C][C]2[C]3[C][C][C]([C]([C])[C][C]C(=[C])[C]([C])[C])C3([C])[C][C][C]2C4([C])[C][C][C][C]([C])[C]14;411.3598:[C]1[C][C]2[C]3[C][C][C]([C]([C])[C]C(C(=[C])[C]([C])[C])=O)C3([C])[C][C][C]2C4([C])[C][C][C][C]([C])[C]14;412.3626:[C]1[C][C]2[C]3[C][C][C]([C]([C])[C]C(C(=[C])[C]([C])[C])=O)C3([C])[C][C][C]2C4([C])[C][C][C][C]([C])[C]14;413.375:[C]1[C][C]2[C]3[C][C][C]([C]([C])[C][C]C(=[C])[C]([C])[C])C3([C])[C][C][C]2C4([C])[C][C][C]([C]([C])[C]14)[O];414.3731:[C]1[C][C]2[C]3[C][C][C]([C]([C])[C][C]C(=[C])[C]([C])[C])C3([C])[C][C][C]2C4([C])[C][C][C]([C]([C])[C]14)[O] 428.365430776 CNP0314682 C29H48O2 41.0391:[C3H6-H]+;55.054:[C4H6]+H+;57.0698:[C4H6+2H]+H+;69.0702:[C5H9]+;71.0852:[C5H9+H]+H+;79.0549:[C6H9-2H]+;81.0696:[C6H9]+;82.0725:[C6H9]+H+;83.0856:[C6H11]+;85.0665:[C5H10O-H]+;85.1014:[C6H11+H]+H+;93.0696:[C7H11-2H]+;95.0855:[C7H11]+;96.089:[C7H11]+H+;97.0643:[C6H9O]+;97.1011:[C7H11+H]+H+;107.0494:[C7H9O-2H]+;107.085:[C8H12-H]+;109.0642:[C7H9O]+;109.1007:[C8H13]+;111.0799:[C7H11O]+;111.1176:[C8H13+H]+H+;121.064:[C8H11O-2H]+;121.0996:[C9H14-H]+;123.0801:[C8H12O-H]+;123.1169:[C9H15]+;125.0957:[C8H12O]+H+;125.1303:[C9H15+H]+H+;133.1006:[C10H15-2H]+;135.0817:[C9H13O-2H]+;135.1172:[C10H15]+;136.12:[C10H15]+H+;137.1337:[C10H17]+;147.1168:[C11H17-2H]+;149.0965:[C10H15O-2H]+;149.1331:[C11H17]+;163.1108:[C11H17O-2H]+;163.1471:[C12H19]+;175.1111:[C12H17O-2H]+;201.1648:[C15H23-2H]+;217.158:[C15H23O-2H]+;230.1644:[C16H23O-H]+;257.1874:[C18H27O-2H]+;257.2285:[C19H30-H]+;272.2071:[C19H30O-2H]+;369.268:[C25H38O2-H]+;393.3476:[C29H47-2H]+;395.3671:[C29H47]+;411.3598:[C29H46O]+H+;412.3626:[C29H46O+H]+H+;413.375:[C29H48O]+H+;414.3731:[C29H48O+H]+H+ UHFFFAOYSA NXMDLWHSFKBNPF 818.8699806373129 41.0391_122.8;55.054_129.0;57.0698_139.4;69.0702_160.3;71.0852_164.4;79.0549_174.8;81.0696_874.1;82.0725_83.3;83.0856_104.1;85.0665_87.4;85.1014_228.9;93.0696_541.1;95.0855_999.0;96.089_91.6;97.0643_181.1;97.1011_333.0;107.0494_291.4;107.085_582.8;109.0642_95.7;109.1007_603.6;111.0799_141.5;111.1176_291.4;121.064_179.0;121.0996_416.2;123.0801_135.3;123.1169_291.4;125.0957_228.9;125.1303_131.1;133.1006_374.6;135.0817_249.7;135.1172_312.2;136.12_145.7;137.1337_102.0;147.1168_333.0;149.0965_204.0;149.1331_270.6;163.1108_249.7;163.1471_208.1;175.1111_457.9;201.1648_118.6;217.158_95.7;230.1644_89.5;257.1874_133.2;257.2285_93.7;272.2071_85.3;369.268_93.7;393.3476_83.3;395.3671_437.1;411.3598_520.3;412.3626_145.7;413.375_312.2;414.3731_102.0 52 93 1833 1833_CNP0314682 0.8072236715921556 0.8285299795341007 InChI=1S/C29H48O2/c1-7-29(31,19(2)3)17-12-20(4)24-10-11-25-23-9-8-21-18-22(30)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-8,19-20,22-26,30-31H,1,9-18H2,2-6H3 796.0;796.0;696.0;1044.0;1144.0;908.0;708.0;708.0;808.0;696.0;1144.0;1520.0;908.0;708.0;708.0;796.0;808.0;1156.0;1244.0;908.0;1044.0;708.0;796.0;808.0;1156.0;1244.0;1056.0;796.0;1044.0;696.0;1144.0;1244.0;1856.0;908.0;808.0;708.0;1156.0;1056.0;1044.0;1044.0;1156.0;1244.0;796.0;1044.0;1156.0;1244.0;1592.0;1044.0;1044.0;1144.0;708.0;796.0;808.0;448.0;796.0;720.0;920.0;360.0;460.0 2 41.0391:[C]([C])[C];55.054:[C][C][C][C];57.0698:[C][C][C][C];69.0702:[C][C][C][C][C];71.0852:[C][C][C][C][C];79.0549:[C](=[C])[C][C]([C])[C];81.0696:[C](=[C])[C][C]([C])[C];82.0725:[C](=[C])[C][C]([C])[C];83.0856:[C](=[C])[C][C]([C])[C];85.0665:[C](=[C])[C]([C][C])[O];85.1014:[C][C][C][C]([C])[C];91.0533:[C]1[C][C][C][C][C]1[C];93.0696:[C](=[C])[C]([C])[C]([C])[C];95.0855:[C](=[C])[C]([C])[C]([C])[C];96.089:[C](=[C])[C]([C])[C]([C])[C];97.0643:[C](=[C])C([C])([C][C])[O];97.1011:[C](=[C])[C]([C])[C]([C])[C];105.0698:[C]1[C][C][C]C(=[C])[C]1[C];107.0494:[C]1[C][C]([C]C(=[C])[C]1)[O];107.085:[C](=[C])[C]([C][C])[C]([C])[C];109.0642:[C]1[C][C]([C]C(=[C])[C]1)[O];109.1007:[C](=[C])[C]([C][C])[C]([C])[C];111.0799:[C](=[C])C([C][C])([C][C])[O];111.1176:[C](=[C])[C]([C][C])[C]([C])[C];119.0851:[C][C]=C1[C][C][C][C][C]1[C];121.064:[C][C]=C1[C][C]([C][C][C]1)[O];121.0996:[C][C]=C1[C][C][C][C][C]1[C];123.0801:[C]1[C][C]([C]C(=[C])[C]1[C])[O];123.1169:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;125.0957:[C]1[C][C]([C]C(=[C])[C]1[C])[O];125.1303:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;133.1006:[C]1[C][C]C2([C])[C][C][C][C][C]12;135.0817:[C]1[C][C]([C][C]C1([C])[C][C])[O];135.1172:[C](=[C])[C]([C][C][C][C])[C]([C])[C];136.12:[C](=[C])[C]([C][C][C][C])[C]([C])[C];137.1337:[C](=[C])[C]([C][C][C][C])[C]([C])[C];145.1001:[C]1[C]=C2[C][C][C][C]C2([C])[C][C]1;147.1168:[C]1[C]=C2[C][C][C][C]C2([C])[C][C]1;149.0965:[C]1[C]=C2[C][C]([C][C][C]2[C][C]1)[O];149.1331:[C]1[C][C]C2([C])[C][C][C][C]([C])[C]12;159.1165:[C]1[C]=C2[C][C][C][C]C2([C])[C]([C])[C]1;161.0962:[C]1[C]=C2[C][C]([C][C][C]2[C]([C])[C]1)[O];163.1108:[C]1[C]=C2[C][C]([C][C]C2([C])[C][C]1)[O];163.1471:[C]1[C][C]([C][C])C2([C])[C][C][C][C][C]12;173.1319:[C]1[C]=C2[C][C][C][C]C2([C])[C]([C][C])[C]1;175.1111:[C]1[C]=C2[C][C]([C][C][C]2[C]([C][C])[C]1)[O];186.1367:[C]1[C]=C([C])C([C])([C])[C]2[C][C][C]([C])[C][C]12;201.1648:[C]1[C]=[C][C]([C])[C]2[C][C]C3([C])[C][C][C][C]3[C]12;217.158:[C]1[C]=C2[C][C]([C][C][C]2[C]3[C][C][C]([C])[C][C]13)[O];230.1644:[C]1[C]=C2[C][C]([C][C][C]2[C]3[C][C][C]([C])[C]([C])[C]13)[O];255.2105:[C]1[C]=C2[C][C][C][C]C2([C])[C]3[C][C]C4([C])[C][C][C][C]4[C]13;257.1874:[C]1[C]=C2[C][C]([C][C][C]2[C]3[C][C]C4([C])[C][C][C][C]4[C]13)[O];257.2285:[C]1[C]=C2[C][C][C][C]C2([C])[C]3[C][C]C4([C])[C][C][C][C]4[C]13;272.2071:[C]1[C]=C2[C][C]([C][C]C2([C])[C]3[C][C]C4([C])[C][C][C][C]4[C]13)[O];369.268:[C](=[C])[C]([C][C][C][C]1[C][C][C]2[C]3[C][C]=C4[C][C]([C][C]C4([C])[C]3[C][C]C12[C])[O])[O];393.3476:[C](=[C])[C]([C][C][C]([C])[C]1[C][C][C]2[C]3[C][C]=C4[C][C][C][C]C4([C])[C]3[C][C]C12[C])[C]([C])[C];395.3671:[C](=[C])[C]([C][C][C]([C])[C]1[C][C][C]2[C]3[C][C]=C4[C][C][C][C]C4([C])[C]3[C][C]C12[C])[C]([C])[C];411.3598:[C](=[C])C([C][C][C]([C])[C]1[C][C][C]2[C]3[C][C]=C4[C][C][C][C]C4([C])[C]3[C][C]C12[C])([C]([C])[C])[O];412.3626:[C](=[C])C([C][C][C]([C])[C]1[C][C][C]2[C]3[C][C]=C4[C][C][C][C]C4([C])[C]3[C][C]C12[C])([C]([C])[C])[O] 428.365430776 CNP0131723 C29H48O2 41.0391:[C3H6-H]+;55.054:[C4H8-H]+;57.0698:[C4H8]+H+;69.0702:[C5H9]+;71.0852:[C5H9+H]+H+;79.0549:[C6H9-2H]+;81.0696:[C6H9]+;82.0725:[C6H9]+H+;83.0856:[C6H9+H]+H+;85.0665:[C5H8O]+H+;85.1014:[C6H11+H]+H+;91.0533:[C7H9-2H]+;93.0696:[C7H11-2H]+;95.0855:[C7H11]+;96.089:[C7H11]+H+;97.0643:[C6H10O-H]+;97.1011:[C7H11+H]+H+;105.0698:[C8H10-H]+;107.0494:[C7H9O-2H]+;107.085:[C8H13-2H]+;109.0642:[C7H9O]+;109.1007:[C8H13]+;111.0799:[C7H12O-H]+;111.1176:[C8H13+H]+H+;119.0851:[C9H12-H]+;121.064:[C8H11O-2H]+;121.0996:[C9H12]+H+;123.0801:[C8H12O-H]+;123.1169:[C9H15]+;125.0957:[C8H12O]+H+;125.1303:[C9H15+H]+H+;133.1006:[C10H15-2H]+;135.0817:[C9H13O-2H]+;135.1172:[C10H17-2H]+;136.12:[C10H17-H]+;137.1337:[C10H17]+;145.1001:[C11H14-H]+;147.1168:[C11H14]+H+;149.0965:[C10H13O]+;149.1331:[C11H17]+;159.1165:[C12H16-H]+;161.0962:[C11H15O-2H]+;163.1108:[C11H16O-H]+;163.1471:[C12H19]+;173.1319:[C13H18-H]+;175.1111:[C12H17O-2H]+;186.1367:[C14H20-2H]+;201.1648:[C15H21]+;217.158:[C15H21O]+;230.1644:[C16H23O-H]+;255.2105:[C19H27]+;257.1874:[C18H26O-H]+;257.2285:[C19H27+H]+H+;272.2071:[C19H29O-H]+;369.268:[C25H38O2-H]+;393.3476:[C29H44]+H+;395.3671:[C29H44+2H]+H+;411.3598:[C29H46O]+H+;412.3626:[C29H46O+H]+H+ UHFFFAOYSA OPGVEUGCNGNPSX 818.5972028581643 41.0391_122.8;55.054_129.0;57.0698_139.4;69.0702_160.3;71.0852_164.4;79.0549_174.8;81.0696_874.1;82.0725_83.3;83.0856_104.1;85.0665_87.4;85.1014_228.9;91.0533_179.0;93.0696_541.1;95.0855_999.0;96.089_91.6;97.0643_181.1;97.1011_333.0;105.0698_707.6;107.0494_291.4;107.085_582.8;109.0642_95.7;109.1007_603.6;111.0799_141.5;111.1176_291.4;119.0851_160.3;121.064_179.0;121.0996_416.2;123.0801_135.3;123.1169_291.4;125.0957_228.9;125.1303_131.1;133.1006_374.6;135.0817_249.7;135.1172_312.2;136.12_145.7;137.1337_102.0;145.1001_374.6;147.1168_333.0;149.0965_204.0;149.1331_270.6;159.1165_478.7;161.0962_116.5;163.1108_249.7;163.1471_208.1;173.1319_228.9;175.1111_457.9;186.1367_91.6;201.1648_118.6;217.158_95.7;230.1644_89.5;255.2105_99.9;257.1874_133.2;257.2285_93.7;272.2071_85.3;369.268_93.7;393.3476_83.3;395.3671_437.1;411.3598_520.3;412.3626_145.7 59 93 1833 1833_CNP0131723 0.9764378416716737 0.8280566794128484 InChI=1S/C29H48O2/c1-7-20(19(2)3)12-17-29(6,31)26-11-10-24-23-9-8-21-18-22(30)13-15-27(21,4)25(23)14-16-28(24,26)5/h7-8,19-20,22-26,30-31H,1,9-18H2,2-6H3 696.0;696.0;696.0;696.0;696.0;1244.0;796.0;448.0;348.0;1044.0;448.0;1520.0;1244.0;796.0;448.0;1244.0;348.0;1156.0;1244.0;1056.0;1044.0;1044.0;796.0;348.0;1156.0;1244.0;1056.0;796.0;1256.0;696.0;1244.0;1856.0;908.0;808.0;708.0;1156.0;1056.0;1044.0;1044.0;1156.0;1244.0;796.0;1156.0;1156.0;1244.0;1592.0;1044.0;1044.0;1144.0;708.0;796.0;808.0;448.0;796.0;720.0;920.0;360.0;460.0 2 41.0391:[C](=[C])[C];55.054:[C](=[C])[C][C];57.0698:[C]([C])([C])[C];69.0702:[C](=[C])[C][C][C];71.0852:[C]([C])([C])[C][C];79.0549:[C]1[C][C][C]([C])[C]1;81.0696:[C](=[C])[C]([C])[C][C];82.0725:[C](=[C])[C][C]([C])[C];83.0856:[C](=[C])[C][C]([C])[C];85.0665:[C]([C])C([C])([C])[O];85.1014:[C](=[C])[C][C]([C])[C];91.0533:[C]1[C][C][C][C][C]1[C];93.0696:[C]1[C][C]C([C])([C])[C]1;95.0855:[C](=[C])[C]([C][C])[C][C];96.089:[C](=[C])[C]([C])[C]([C])[C];97.0643:[C]([C])[C]C([C])([C])[O];97.1011:[C](=[C])[C]([C])[C]([C])[C];105.0698:[C]1[C][C][C]C(=[C])[C]1[C];107.0494:[C]1[C][C]([C]C(=[C])[C]1)[O];107.085:[C]1[C][C][C]C(=[C])[C]1[C];109.0642:[C]1[C][C]([C]C(=[C])[C]1)[O];109.1007:[C]1[C][C]C([C])([C][C])[C]1;111.0799:[C](=[C])[C][C][C][C]([C])[O];111.1176:[C](=[C])[C]([C][C])[C]([C])[C];119.0851:[C][C]=C1[C][C][C][C][C]1[C];121.064:[C][C]=C1[C][C]([C][C][C]1)[O];121.0996:[C][C]=C1[C][C][C][C][C]1[C];123.0801:[C]1[C][C]([C]C(=[C])[C]1[C])[O];123.1169:[C][C]=C1[C][C][C][C][C]1[C];125.0957:[C]1[C][C]([C]C(=[C])[C]1[C])[O];133.1006:[C]1[C][C]2[C][C][C][C]C2([C])[C]1;135.0817:[C]1[C][C]([C][C]C1([C])[C][C])[O];135.1172:[C](=[C])[C]([C][C][C][C])[C]([C])[C];136.12:[C](=[C])[C]([C][C][C][C])[C]([C])[C];137.1337:[C](=[C])[C]([C][C][C][C])[C]([C])[C];145.1001:[C]1[C]=C2[C][C][C][C]C2([C])[C][C]1;147.1168:[C]1[C]=C2[C][C][C][C]C2([C])[C][C]1;149.0965:[C]1[C]=C2[C][C]([C][C][C]2[C][C]1)[O];149.1331:[C]1[C][C]2[C]([C])[C][C][C]C2([C])[C]1;159.1165:[C]1[C]=C2[C][C][C][C]C2([C])[C]([C])[C]1;161.0962:[C]1[C]=C2[C][C]([C][C][C]2[C]([C])[C]1)[O];163.1108:[C]1[C]=C2[C][C]([C][C]C2([C])[C][C]1)[O];163.1471:[C](=[C])[C]([C][C][C]([C])[C][C])[C]([C])[C];173.1319:[C]1[C]=C2[C][C][C][C]C2([C])[C]([C][C])[C]1;175.1111:[C]1[C]=C2[C][C]([C][C][C]2[C]([C][C])[C]1)[O];186.1367:[C]1[C]=C([C])C([C])([C])[C]2[C][C][C]([C])[C][C]12;201.1648:[C]1[C]=[C][C]([C])[C]2[C][C]C3([C])[C]([C][C][C]3)[C]12;217.158:[C]1[C]=C2[C][C]([C][C][C]2[C]3[C][C][C]([C])[C][C]13)[O];230.1644:[C]1[C]=C2[C][C]([C][C][C]2[C]3[C][C][C]([C])[C]([C])[C]13)[O];255.2105:[C]1[C]=C2[C][C][C][C]C2([C])[C]3[C][C]C4([C])[C]([C][C][C]4)[C]13;257.1874:[C]1[C]=C2[C][C]([C][C][C]2[C]3[C][C]C4([C])[C]([C][C][C]4)[C]13)[O];257.2285:[C]1[C]=C2[C][C][C][C]C2([C])[C]3[C][C]C4([C])[C]([C][C][C]4)[C]13;272.2071:[C]1[C]=C2[C][C]([C][C]C2([C])[C]3[C][C]C4([C])[C]([C][C][C]4)[C]13)[O];369.268:[C](=[C])[C][C][C]C([C])([C]1[C][C][C]2[C]3[C][C]=C4[C][C]([C][C][C]4[C]3[C][C]C21[C])[O])[O];393.3476:[C](=[C])[C]([C][C][C]([C])[C]1[C][C][C]2[C]3[C][C]=C4[C][C][C][C]C4([C])[C]3[C][C]C21[C])[C]([C])[C];395.3671:[C](=[C])[C]([C][C][C]([C])[C]1[C][C][C]2[C]3[C][C]=C4[C][C][C][C]C4([C])[C]3[C][C]C21[C])[C]([C])[C];411.3598:[C](=[C])[C]([C][C]C([C])([C]1[C][C][C]2[C]3[C][C]=C4[C][C][C][C]C4([C])[C]3[C][C]C21[C])[O])[C]([C])[C];412.3626:[C](=[C])[C]([C][C]C([C])([C]1[C][C][C]2[C]3[C][C]=C4[C][C][C][C]C4([C])[C]3[C][C]C21[C])[O])[C]([C])[C] 428.365430776 CNP0131263 C29H48O2 41.0391:[C3H4]+H+;55.054:[C4H6]+H+;57.0698:[C4H8]+H+;69.0702:[C5H8]+H+;71.0852:[C5H10]+H+;79.0549:[C6H9-2H]+;81.0696:[C6H10-H]+;82.0725:[C6H11-H]+;83.0856:[C6H11]+;85.0665:[C5H9O]+;85.1014:[C6H11+H]+H+;91.0533:[C7H9-2H]+;93.0696:[C7H11-2H]+;95.0855:[C7H12-H]+;96.089:[C7H13-H]+;97.0643:[C6H11O-2H]+;97.1011:[C7H13]+;105.0698:[C8H10-H]+;107.0494:[C7H9O-2H]+;107.085:[C8H10]+H+;109.0642:[C7H9O]+;109.1007:[C8H13]+;111.0799:[C7H12O-H]+;111.1176:[C8H15]+;119.0851:[C9H12-H]+;121.064:[C8H11O-2H]+;121.0996:[C9H12]+H+;123.0801:[C8H12O-H]+;123.1169:[C9H12+2H]+H+;125.0957:[C8H12O]+H+;133.1006:[C10H15-2H]+;135.0817:[C9H13O-2H]+;135.1172:[C10H17-2H]+;136.12:[C10H17-H]+;137.1337:[C10H17]+;145.1001:[C11H14-H]+;147.1168:[C11H14]+H+;149.0965:[C10H13O]+;149.1331:[C11H17]+;159.1165:[C12H16-H]+;161.0962:[C11H15O-2H]+;163.1108:[C11H16O-H]+;163.1471:[C12H20-H]+;173.1319:[C13H18-H]+;175.1111:[C12H17O-2H]+;186.1367:[C14H20-2H]+;201.1648:[C15H21]+;217.158:[C15H21O]+;230.1644:[C16H23O-H]+;255.2105:[C19H27]+;257.1874:[C18H26O-H]+;257.2285:[C19H27+H]+H+;272.2071:[C19H29O-H]+;369.268:[C25H38O2-H]+;393.3476:[C29H44]+H+;395.3671:[C29H44+2H]+H+;411.3598:[C29H46O]+H+;412.3626:[C29H46O+H]+H+ UHFFFAOYSA NKNWJEOLKJNRTG 818.1295768640061 41.0391_122.8;55.054_129.0;57.0698_139.4;69.0702_160.3;71.0852_164.4;79.0549_174.8;81.0696_874.1;82.0725_83.3;83.0856_104.1;85.0665_87.4;85.1014_228.9;91.0533_179.0;93.0696_541.1;95.0855_999.0;96.089_91.6;97.0643_181.1;97.1011_333.0;105.0698_707.6;107.0494_291.4;107.085_582.8;109.0642_95.7;109.1007_603.6;111.0799_141.5;111.1176_291.4;119.0851_160.3;121.064_179.0;121.0996_416.2;123.0801_135.3;123.1169_291.4;125.0957_228.9;133.1006_374.6;135.0817_249.7;135.1172_312.2;136.12_145.7;137.1337_102.0;145.1001_374.6;147.1168_333.0;149.0965_204.0;149.1331_270.6;159.1165_478.7;161.0962_116.5;163.1108_249.7;163.1471_208.1;173.1319_228.9;175.1111_457.9;186.1367_91.6;201.1648_118.6;217.158_95.7;230.1644_89.5;255.2105_99.9;257.1874_133.2;257.2285_93.7;272.2071_85.3;369.268_93.7;393.3476_83.3;395.3671_437.1;411.3598_520.3;412.3626_145.7 58 93 1833 1833_CNP0131263 0.987805108203039 0.8261549624883631 InChI=1S/C29H48O2/c1-18(2)19(3)7-8-20(4)23-11-12-24-21-9-10-25-22(17-30)27(31)14-16-29(25,6)26(21)13-15-28(23,24)5/h9,18,20,22-27,30-31H,3,7-8,10-17H2,1-2,4-6H3 696.0;696.0;696.0;348.0;448.0;1244.0;796.0;448.0;348.0;1056.0;448.0;1244.0;1044.0;448.0;1392.0;348.0;796.0;1492.0;1244.0;1244.0;796.0;1044.0;696.0;1592.0;1392.0;1244.0;1144.0;1044.0;1244.0;1044.0;348.0;1144.0;1408.0;1492.0;1244.0;1144.0;796.0;1244.0;1044.0;1492.0;1144.0;1244.0;1244.0;1044.0;1044.0;1244.0;1144.0;1044.0;1144.0;1244.0;1156.0;1044.0;696.0;896.0;796.0;720.0;920.0;360.0;460.0 2 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428.365430776 CNP0001428 C29H48O2 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UHFFFAOYSA QFGCPIMZVWPNNF 816.2506585466664 41.0391_122.8;55.054_129.0;57.0698_139.4;69.0702_160.3;71.0852_164.4;79.0549_174.8;81.0696_874.1;82.0725_83.3;83.0856_104.1;85.0665_87.4;85.1014_228.9;93.0696_541.1;95.0855_999.0;96.089_91.6;97.0643_181.1;97.1011_333.0;101.0591_147.8;105.0698_707.6;107.085_582.8;109.0642_95.7;109.1007_603.6;111.0799_141.5;111.1176_291.4;113.0593_89.5;115.0755_137.4;121.0996_416.2;123.0801_135.3;123.1169_291.4;125.0602_124.9;125.0957_228.9;125.1303_131.1;126.0621_83.3;133.1006_374.6;135.0817_249.7;135.1172_312.2;136.12_145.7;137.1337_102.0;145.1001_374.6;147.1168_333.0;149.0965_204.0;149.1331_270.6;159.1165_478.7;161.0962_116.5;163.1108_249.7;163.1471_208.1;173.1319_228.9;175.1111_457.9;201.1648_118.6;230.1644_89.5;255.2105_99.9;257.1874_133.2;257.2285_93.7;272.2071_85.3;351.2578_124.9;369.268_93.7;393.3476_83.3;395.3671_437.1;411.3598_520.3;412.3626_145.7 59 93 1833 1833_CNP0001428 0.9902951099693824 0.8256588366468542 InChI=1S/C29H48O2/c1-19(8-7-9-20(2)30)21-12-14-27(6)23-11-10-22-25(3,4)24(31)13-15-28(22)18-29(23,28)17-16-26(21,27)5/h19,21-24,31H,7-18H2,1-6H3 796.0;796.0;696.0;796.0;696.0;1492.0;1156.0;1056.0;1044.0;348.0;1144.0;1244.0;1044.0;1044.0;796.0;1044.0;1492.0;1244.0;1244.0;1044.0;1044.0;1044.0;1492.0;1244.0;1244.0;1044.0;796.0;1144.0;1492.0;1244.0;1144.0;1044.0;1492.0;1492.0;1244.0;1492.0;1244.0;1156.0;1244.0;1256.0;1156.0;1592.0;1156.0;1244.0;1044.0;1144.0;1244.0;1203.0;1103.0;360.0;460.0;743.0;843.0 2 41.0391:[C]([C])[C];55.054:[C]([C])[C][C];57.0698:[C]([C])[C][C];69.0702:[C]([C][C])[C][C];71.0852:[C]([C][C])[C][C];79.0549:[C]([C])[C]1[C][C]1[C];81.0696:[C][C][C][C]([C])[C];82.0725:[C][C][C][C]([C])[C];83.0856:[C][C][C][C]([C])[C];85.0665:[C][C][C]C([C])=O;85.1014:[C][C][C][C]([C])[C];93.0696:[C]1[C][C][C]([C])[C]1[C];95.0855:[C]1[C][C][C]([C])[C]1[C];96.089:[C]1[C][C][C]([C])[C]1[C];97.0643:[C]([C][C]C([C])=O)[C];97.1011:[C]([C])[C]([C])[C][C][C];105.0698:[C]1[C][C]C2([C])[C][C]2[C]1;107.085:[C]1[C][C]C([C])([C])[C]1[C];109.0642:[C]([C][C]C([C])=O)[C][C];109.1007:[C]1[C][C]C([C])([C])[C]1[C];111.0799:[C]([C][C]C([C])=O)[C][C];111.1176:[C]([C][C])[C]([C])[C][C][C];119.0851:[C]1[C][C]C2([C][C])[C][C]2[C]1;121.0996:[C]1[C][C]([C][C])[C]([C])[C]1[C];123.0801:[C]([C][C]C([C])=O)[C][C][C];123.1169:[C]1[C][C]([C][C])[C]([C])[C]1[C];125.0957:[C]([C][C]C([C])=O)[C]([C])[C];125.1303:[C]1[C][C]([C][C])[C]([C])[C]1[C];133.1006:[C]1[C][C]C2([C])[C]C2([C][C])[C]1;135.1172:[C]1[C][C]([C]([C])[C])[C]([C])[C]1[C];136.12:[C]1[C][C]([C]([C])[C])[C]([C])[C]1[C];137.1337:[C]1[C][C]([C]([C])[C])[C]([C])[C]1[C];147.1168:[C]1[C][C]([C]([C])[C])C2([C])[C][C]2[C]1;149.0965:[C]1[C][C]C2([C][C][C][O])[C][C]2[C]1;149.1331:[C]1[C][C]([C]([C])[C])C([C])([C])[C]1[C];163.1108:[C]1[C][C](C([C])([C])[C]C12[C][C]2[C])[O];163.1471:[C]1[C][C]([C]([C])[C])C([C])([C][C])[C]1[C];173.1319:[C]1[C][C]2C([C])([C])[C][C][C]C32[C][C]3[C]1;175.1111:[C]1[C][C]2[C]([C])[C]([C][C]C32[C][C]3[C]1)[O];186.1367:[C]1[C][C]2C([C])([C])[C][C][C]C32[C]C3([C])[C]1;201.1648:[C]1[C][C]2C([C])([C])[C][C][C]C32[C]C3([C][C])[C]1;230.1644:[C]1[C][C]C2([C][C][C][O])[C]C32[C][C][C]([C])[C]([C])[C]13;255.2105:[C]1[C][C]2C([C])([C])[C][C][C]C32[C]C43[C][C][C]([C])[C]([C])[C]14;257.1874:[C]1[C][C]2[C]([C])[C]([C][C]C32[C]C43[C][C][C]([C])[C]([C])[C]14)[O];257.2285:[C]1[C][C][C]2[C]C32[C][C]C4([C])[C]([C][C]C4([C])[C]13)[C]([C])[C];272.2071:[C]1[C][C]C2([C][C][C][O])[C]C32[C][C]C4([C])[C][C][C]C4([C])[C]13;369.268:[C]([C][C]C([C])=O)[C][C]1[C][C]C2([C])[C]3[C][C][C]C4([C][C][C][O])[C]C34[C][C]C12[C];393.3476:[C]([C][C][C][C])[C]([C])[C]1[C][C]C2([C])[C]3[C][C][C]4C([C])([C])[C][C][C]C54[C]C35[C][C]C12[C];395.3671:[C]([C][C][C][C])[C]([C])[C]1[C][C]C2([C])[C]3[C][C][C]4C([C])([C])[C][C][C]C54[C]C35[C][C]C12[C];411.3598:[C]([C][C]C([C])=O)[C]([C])[C]1[C][C]C2([C])[C]3[C][C][C]4C([C])([C])[C][C][C]C54[C]C35[C][C]C12[C];412.3626:[C]([C][C]C([C])=O)[C]([C])[C]1[C][C]C2([C])[C]3[C][C][C]4C([C])([C])[C][C][C]C54[C]C35[C][C]C12[C];413.375:[C]([C][C][C][C])[C]([C])[C]1[C][C]C2([C])[C]3[C][C][C]4C([C])([C])[C]([C][C]C54[C]C35[C][C]C12[C])[O];414.3731:[C]([C][C][C][C])[C]([C])[C]1[C][C]C2([C])[C]3[C][C][C]4C([C])([C])[C]([C][C]C54[C]C35[C][C]C12[C])[O] 428.365430776 CNP0162956 C29H48O2 41.0391:[C3H6-H]+;55.054:[C4H8-H]+;57.0698:[C4H8]+H+;69.0702:[C5H10-H]+;71.0852:[C5H10]+H+;79.0549:[C6H8-H]+;81.0696:[C6H10-H]+;82.0725:[C6H10]+;83.0856:[C6H11]+;85.0665:[C5H9O]+;85.1014:[C6H11+H]+H+;93.0696:[C7H11-2H]+;95.0855:[C7H11]+;96.089:[C7H11]+H+;97.0643:[C6H10O-H]+;97.1011:[C7H13]+;105.0698:[C8H10-H]+;107.085:[C8H13-2H]+;109.0642:[C7H11O-2H]+;109.1007:[C8H13]+;111.0799:[C7H11O]+;111.1176:[C8H15]+;119.0851:[C9H12-H]+;121.0996:[C9H15-2H]+;123.0801:[C8H13O-2H]+;123.1169:[C9H15]+;125.0957:[C8H14O-H]+;125.1303:[C9H15+H]+H+;133.1006:[C10H14-H]+;135.1172:[C10H17-2H]+;136.12:[C10H17-H]+;137.1337:[C10H17]+;147.1168:[C11H16-H]+;149.0965:[C10H14O-H]+;149.1331:[C11H19-2H]+;163.1108:[C11H16O-H]+;163.1471:[C12H21-2H]+;173.1319:[C13H18-H]+;175.1111:[C12H17O-2H]+;186.1367:[C14H20-2H]+;201.1648:[C15H22-H]+;230.1644:[C16H24O-2H]+;255.2105:[C19H28-H]+;257.1874:[C18H27O-2H]+;257.2285:[C19H29]+;272.2071:[C19H29O-H]+;369.268:[C25H39O2-2H]+;393.3476:[C29H46-H]+;395.3671:[C29H46]+H+;411.3598:[C29H46O]+H+;412.3626:[C29H46O+H]+H+;413.375:[C29H48O]+H+;414.3731:[C29H48O+H]+H+ UHFFFAOYSA XFJFYLMAPYDWJR 815.7604804768841 41.0391_122.8;55.054_129.0;57.0698_139.4;69.0702_160.3;71.0852_164.4;79.0549_174.8;81.0696_874.1;82.0725_83.3;83.0856_104.1;85.0665_87.4;85.1014_228.9;93.0696_541.1;95.0855_999.0;96.089_91.6;97.0643_181.1;97.1011_333.0;105.0698_707.6;107.085_582.8;109.0642_95.7;109.1007_603.6;111.0799_141.5;111.1176_291.4;119.0851_160.3;121.0996_416.2;123.0801_135.3;123.1169_291.4;125.0957_228.9;125.1303_131.1;133.1006_374.6;135.1172_312.2;136.12_145.7;137.1337_102.0;147.1168_333.0;149.0965_204.0;149.1331_270.6;163.1108_249.7;163.1471_208.1;173.1319_228.9;175.1111_457.9;186.1367_91.6;201.1648_118.6;230.1644_89.5;255.2105_99.9;257.1874_133.2;257.2285_93.7;272.2071_85.3;369.268_93.7;393.3476_83.3;395.3671_437.1;411.3598_520.3;412.3626_145.7;413.375_312.2;414.3731_102.0 53 93 1833 1833_CNP0162956 0.7460184149378069 0.8242559232856983 InChI=1S/C29H48O2/c1-7-20(19(2)3)12-17-29(6,31)26-11-10-24-23-9-8-21-18-22(30)13-15-27(21,4)25(23)14-16-28(24,26)5/h8,12,17,19-20,22-26,30-31H,7,9-11,13-16,18H2,1-6H3 796.0;796.0;696.0;696.0;696.0;1244.0;796.0;696.0;696.0;1044.0;348.0;1520.0;1244.0;796.0;696.0;1044.0;696.0;1156.0;1244.0;1056.0;1044.0;1044.0;796.0;348.0;1156.0;1244.0;1056.0;796.0;1256.0;696.0;1244.0;1856.0;908.0;808.0;708.0;1156.0;1056.0;1044.0;1044.0;1156.0;1244.0;796.0;1156.0;1156.0;1244.0;1592.0;1044.0;1044.0;1144.0;708.0;796.0;808.0;448.0;796.0;720.0;920.0;360.0;460.0 2 41.0391:[C]([C])[C];55.054:[C]([C])([C])[C];57.0698:[C]([C])([C])[C];69.0702:[C]([C])[C][C]=[C];71.0852:[C]([C])([C])[C][C];79.0549:[C]1[C][C][C]([C])[C]1;81.0696:[C]=[C][C][C]([C])[C];82.0725:[C]=[C][C][C]([C])[C];83.0856:[C]=[C][C][C]([C])[C];85.0665:[C]([C])[C][C]([C])[O];85.1014:[C]([C])[C][C]([C])[C];91.0533:[C]1[C][C][C][C][C]1[C];93.0696:[C]1[C][C]C([C])([C])[C]1;95.0855:[C]=[C][C]([C])[C]([C])[C];96.089:[C]=[C][C]([C])[C]([C])[C];97.0643:[C](=[C])C([C])([C][C])[O];97.1011:[C]=[C][C]([C])[C]([C])[C];105.0698:[C]1[C][C][C]C(=[C])[C]1[C];107.0494:[C]1[C][C]([C]C(=[C])[C]1)[O];107.085:[C]1[C][C][C]C(=[C])[C]1[C];109.0642:[C]1[C][C]([C]C(=[C])[C]1)[O];109.1007:[C]1[C][C]C([C])([C][C])[C]1;111.0799:[C]([C])[C][C]=[C][C]([C])[O];111.1176:[C]([C])[C]([C]=[C])[C]([C])[C];119.0851:[C][C]=C1[C][C][C][C][C]1[C];121.064:[C][C]=C1[C][C]([C][C][C]1)[O];121.0996:[C][C]=C1[C][C][C][C][C]1[C];123.0801:[C]1[C][C]([C]C(=[C])[C]1[C])[O];123.1169:[C][C]=C1[C][C][C][C][C]1[C];125.0957:[C]1[C][C]([C]C(=[C])[C]1[C])[O];133.1006:[C]1[C][C]2[C][C][C][C]C2([C])[C]1;135.0817:[C]1[C][C]([C][C]C1([C])[C][C])[O];135.1172:[C]([C])[C]([C]=[C][C][C])[C]([C])[C];136.12:[C]([C])[C]([C]=[C][C][C])[C]([C])[C];137.1337:[C]([C])[C]([C]=[C][C][C])[C]([C])[C];145.1001:[C]1[C]=C2[C][C][C][C]C2([C])[C][C]1;147.1168:[C]1[C]=C2[C][C][C][C]C2([C])[C][C]1;149.0965:[C]1[C]=C2[C][C]([C][C][C]2[C][C]1)[O];149.1331:[C]1[C][C]2[C]([C])[C][C][C]C2([C])[C]1;159.1165:[C]1[C]=C2[C][C][C][C]C2([C])[C]([C])[C]1;161.0962:[C]1[C]=C2[C][C]([C][C][C]2[C]([C])[C]1)[O];163.1108:[C]1[C]=C2[C][C]([C][C]C2([C])[C][C]1)[O];163.1471:[C]([C])[C]([C]=[C][C]([C])[C][C])[C]([C])[C];173.1319:[C]1[C]=C2[C][C][C][C]C2([C])[C]([C][C])[C]1;175.1111:[C]1[C]=C2[C][C]([C][C][C]2[C]([C][C])[C]1)[O];186.1367:[C]1[C]=C([C])C([C])([C])[C]2[C][C][C]([C])[C][C]12;201.1648:[C]1[C]=[C][C]([C])[C]2[C][C]C3([C])[C]([C][C][C]3)[C]12;217.158:[C]1[C]=C2[C][C]([C][C][C]2[C]3[C][C][C]([C])[C][C]13)[O];230.1644:[C]1[C]=C2[C][C]([C][C][C]2[C]3[C][C][C]([C])[C]([C])[C]13)[O];255.2105:[C]1[C]=C2[C][C][C][C]C2([C])[C]3[C][C]C4([C])[C]([C][C][C]4)[C]13;257.1874:[C]1[C]=C2[C][C]([C][C][C]2[C]3[C][C]C4([C])[C]([C][C][C]4)[C]13)[O];257.2285:[C]1[C]=C2[C][C][C][C]C2([C])[C]3[C][C]C4([C])[C]([C][C][C]4)[C]13;272.2071:[C]1[C]=C2[C][C]([C][C]C2([C])[C]3[C][C]C4([C])[C]([C][C][C]4)[C]13)[O];369.268:[C]1[C]=C2[C][C]([C][C]C2([C])[C]3[C][C]C4([C])[C]([C][C][C]4C([C])([C]=[C][C][C])[O])[C]13)[O];393.3476:[C]([C])[C]([C]=[C][C]([C])[C]1[C][C][C]2[C]3[C][C]=C4[C][C][C][C]C4([C])[C]3[C][C]C21[C])[C]([C])[C];395.3671:[C]([C])[C]([C]=[C][C]([C])[C]1[C][C][C]2[C]3[C][C]=C4[C][C][C][C]C4([C])[C]3[C][C]C21[C])[C]([C])[C];411.3598:[C]([C])[C]([C]=[C]C([C])([C]1[C][C][C]2[C]3[C][C]=C4[C][C][C][C]C4([C])[C]3[C][C]C21[C])[O])[C]([C])[C];412.3626:[C]([C])[C]([C]=[C]C([C])([C]1[C][C][C]2[C]3[C][C]=C4[C][C][C][C]C4([C])[C]3[C][C]C21[C])[O])[C]([C])[C] 428.365430776 CNP0083917 C29H48O2 41.0391:[C3H6-H]+;55.054:[C4H8-H]+;57.0698:[C4H8]+H+;69.0702:[C5H8]+H+;71.0852:[C5H10]+H+;79.0549:[C6H9-2H]+;81.0696:[C6H10-H]+;82.0725:[C6H10]+;83.0856:[C6H10]+H+;85.0665:[C5H9O]+;85.1014:[C6H13]+;91.0533:[C7H9-2H]+;93.0696:[C7H11-2H]+;95.0855:[C7H12-H]+;96.089:[C7H12]+;97.0643:[C6H9O]+;97.1011:[C7H12]+H+;105.0698:[C8H10-H]+;107.0494:[C7H9O-2H]+;107.085:[C8H10]+H+;109.0642:[C7H9O]+;109.1007:[C8H13]+;111.0799:[C7H12O-H]+;111.1176:[C8H15]+;119.0851:[C9H12-H]+;121.064:[C8H11O-2H]+;121.0996:[C9H12]+H+;123.0801:[C8H12O-H]+;123.1169:[C9H12+2H]+H+;125.0957:[C8H12O]+H+;133.1006:[C10H15-2H]+;135.0817:[C9H13O-2H]+;135.1172:[C10H17-2H]+;136.12:[C10H17-H]+;137.1337:[C10H17]+;145.1001:[C11H14-H]+;147.1168:[C11H14]+H+;149.0965:[C10H13O]+;149.1331:[C11H17]+;159.1165:[C12H16-H]+;161.0962:[C11H15O-2H]+;163.1108:[C11H16O-H]+;163.1471:[C12H20-H]+;173.1319:[C13H18-H]+;175.1111:[C12H17O-2H]+;186.1367:[C14H20-2H]+;201.1648:[C15H21]+;217.158:[C15H21O]+;230.1644:[C16H23O-H]+;255.2105:[C19H27]+;257.1874:[C18H26O-H]+;257.2285:[C19H27+H]+H+;272.2071:[C19H29O-H]+;369.268:[C25H38O2-H]+;393.3476:[C29H44]+H+;395.3671:[C29H44+2H]+H+;411.3598:[C29H46O]+H+;412.3626:[C29H46O+H]+H+ UHFFFAOYSA RFCDBEXZIQZKRG 814.3743858494569 41.0391_122.8;55.054_129.0;57.0698_139.4;69.0702_160.3;71.0852_164.4;79.0549_174.8;81.0696_874.1;82.0725_83.3;83.0856_104.1;85.0665_87.4;85.1014_228.9;91.0533_179.0;93.0696_541.1;95.0855_999.0;96.089_91.6;97.0643_181.1;97.1011_333.0;105.0698_707.6;107.0494_291.4;107.085_582.8;109.0642_95.7;109.1007_603.6;111.0799_141.5;111.1176_291.4;119.0851_160.3;121.064_179.0;121.0996_416.2;123.0801_135.3;123.1169_291.4;125.0957_228.9;133.1006_374.6;135.0817_249.7;135.1172_312.2;136.12_145.7;137.1337_102.0;145.1001_374.6;147.1168_333.0;149.0965_204.0;149.1331_270.6;159.1165_478.7;161.0962_116.5;163.1108_249.7;163.1471_208.1;173.1319_228.9;175.1111_457.9;186.1367_91.6;201.1648_118.6;217.158_95.7;230.1644_89.5;255.2105_99.9;257.1874_133.2;257.2285_93.7;272.2071_85.3;369.268_93.7;393.3476_83.3;395.3671_437.1;411.3598_520.3;412.3626_145.7 58 93 1833 1833_CNP0083917 0.9717945232427815 0.8212175044765804 InChI=1S/C29H48O2/c1-10-20(4)25-22-11-12-23-27(7,15-14-24(30)31)21(19(2)3)13-16-29(23,9)28(22,8)18-17-26(25,5)6/h11,20-21,23,25H,2,10,12-18H2,1,3-9H3,(H,30,31) 348.0;696.0;348.0;696.0;696.0;1244.0;796.0;696.0;696.0;1256.0;1144.0;1244.0;1044.0;1044.0;1044.0;696.0;1144.0;1044.0;796.0;1044.0;1144.0;1492.0;1144.0;1044.0;1244.0;796.0;1144.0;1244.0;1156.0;1044.0;1044.0;1044.0;1244.0;1156.0;1044.0;1156.0;1044.0;1244.0;1156.0;1420.0;1144.0;1044.0;1156.0;908.0;1244.0;1103.0;1203.0;360.0;460.0;743.0;843.0 2 41.0391:[C](=[C])[C];55.054:C(=[C])([C])[C];57.0698:[C]([C])[C][C];69.0702:C(=[C])([C])[C][C];71.0852:[C]([C])[C]([C])[C];79.0549:C(=[C])([C])[C][C][C];81.0696:[C][C][C]C(=[C])[C];82.0725:[C][C][C]C(=[C])[C];83.0856:[C][C][C]C(=[C])[C];85.0665:[C]([C][C]=O)[C][C];85.1014:[C]([C])[C][C]([C])[C];93.0696:C(=[C])([C])[C][C]([C])[C];95.0855:C(=[C])([C])[C][C]([C])[C];96.089:C(=[C])([C])[C][C]([C])[C];97.1011:[C]([C])([C])[C][C]([C])[C];101.0591:[C]([C]C(=O)[O])[C][C];107.085:[C]([C])[C]([C])[C]C(=[C])[C];109.1007:C(=[C])([C])[C]([C])[C]([C])[C];111.1176:[C]([C])[C]([C])[C][C]([C])[C];113.0593:[C]([C]C(=O)[O])[C]([C])[C];115.0755:[C]([C]C(=O)[O])[C]([C])[C];119.0851:[C]1[C]=[C]C([C])([C])[C]([C])[C]1;121.0996:[C]([C])[C]([C])[C]([C])C(=[C])[C];123.1169:[C][C][C](C(=[C])[C])[C]([C])[C];125.0602:[C]([C]C(=O)[O])[C]([C])[C][C];125.1303:[C]([C])[C]([C])[C]C([C])([C])[C];126.0621:[C]([C]C(=O)[O])[C]([C])[C][C];133.1006:[C]1[C]C([C])([C])[C]C(=[C])[C]1[C];135.0817:[C]([C][C]=O)[C]([C])[C]C(=[C])[C];135.1172:[C]1[C]C([C])([C])[C]C(=[C])[C]1[C];136.12:[C]1[C]C([C])([C])[C]C(=[C])[C]1[C];137.1337:[C]([C])[C]([C])[C]([C][C])C(=[C])[C];147.1168:[C]1[C][C](C(=[C])[C])[C]([C])[C][C]1[C];149.0965:[C]([C][C]=O)[C]([C])[C]([C])C(=[C])[C];149.1331:[C]1[C][C](C(=[C])[C])[C]([C])[C][C]1[C];163.1108:[C]([C][C]=O)[C]([C])[C]([C][C])C(=[C])[C];163.1471:[C]1[C][C](C(=[C])[C])C([C])([C])[C][C]1[C];201.1648:[C]1[C]=C2[C]C([C])([C])[C][C]C2([C])C([C])([C])[C]1;217.158:[C]([C][C]=O)C1([C])[C]([C][C][C]([C])[C]1[C])C(=[C])[C];230.1644:[C]([C])[C]1C([C])([C][C][C]=O)[C]([C][C][C]1[C])C(=[C])[C];255.2105:[C]1[C]=[C]C([C])([C])C2([C])[C][C][C](C(=[C])[C])C([C])([C][C])[C]12;257.2285:[C]1[C]=[C]C([C])([C][C])C2([C])[C][C][C](C(=[C])[C])C([C])([C])[C]12;272.2071:[C]1[C]=[C][C]([C])C2([C])[C][C][C](C(=[C])[C])C([C])([C][C][C]=O)[C]12;351.2578:[C]1[C]=C2[C]C([C])([C])[C][C]C2([C])C3([C])[C][C][C](C(=[C])[C])C([C])([C][C][C]=O)[C]13;369.268:[C]1[C]=C([C][C]([C])[C])C([C])([C][C])C2([C])[C][C][C](C(=[C])[C])C([C])([C][C]C(=O)[O])[C]12;393.3476:[C]([C])[C]([C])[C]1C2=[C][C][C]3C([C])([C][C][C])[C]([C][C]C3([C])C2([C])[C][C]C1([C])[C])C(=[C])[C];395.3671:[C]([C])[C]([C])[C]1C2=[C][C][C]3C([C])([C][C][C])[C]([C][C]C3([C])C2([C])[C][C]C1([C])[C])C(=[C])[C];411.3598:[C]([C])[C]([C])[C]1C2=[C][C][C]3C([C])([C][C][C]=O)[C]([C][C]C3([C])C2([C])[C][C]C1([C])[C])C(=[C])[C];412.3626:[C]([C])[C]([C])[C]1C2=[C][C][C]3C([C])([C][C][C]=O)[C]([C][C]C3([C])C2([C])[C][C]C1([C])[C])C(=[C])[C];413.375:[C]([C])[C]([C])[C]1C2=[C][C][C]3C([C])([C][C][C][O])[C]([C][C]C3([C])C2([C])[C][C]C1([C])[C])C(=[C])[C];414.3731:[C]([C])[C]([C])[C]1C2=[C][C][C]3C([C])([C][C][C][O])[C]([C][C]C3([C])C2([C])[C][C]C1([C])[C])C(=[C])[C] 428.365430776 CNP0127702 C29H48O2 41.0391:[C3H5]+;55.054:[C4H6]+H+;57.0698:[C4H9]+;69.0702:[C5H8]+H+;71.0852:[C5H10]+H+;79.0549:[C6H9-2H]+;81.0696:[C6H10-H]+;82.0725:[C6H10]+;83.0856:[C6H10]+H+;85.0665:[C5H6O+2H]+H+;85.1014:[C6H11+H]+H+;93.0696:[C7H11-2H]+;95.0855:[C7H11]+;96.089:[C7H11]+H+;97.1011:[C7H13]+;101.0591:[C5H8O2]+H+;107.085:[C8H12-H]+;109.1007:[C8H13]+;111.1176:[C8H16-H]+;113.0593:[C6H9O2]+;115.0755:[C6H9O2+H]+H+;119.0851:[C9H12-H]+;121.0996:[C9H14-H]+;123.1169:[C9H15]+;125.0602:[C7H11O2-2H]+;125.1303:[C9H18-H]+;126.0621:[C7H11O2-H]+;133.1006:[C10H15-2H]+;135.0817:[C9H12O-H]+;135.1172:[C10H15]+;136.12:[C10H15]+H+;137.1337:[C10H17]+;147.1168:[C11H17-2H]+;149.0965:[C10H14O-H]+;149.1331:[C11H17]+;163.1108:[C11H16O-H]+;163.1471:[C12H19]+;201.1648:[C15H23-2H]+;217.158:[C15H22O-H]+;230.1644:[C16H23O-H]+;255.2105:[C19H28-H]+;257.2285:[C19H29]+;272.2071:[C19H26O+H]+H+;351.2578:[C25H37O-2H]+;369.268:[C25H39O2-2H]+;393.3476:[C29H45]+;395.3671:[C29H45+H]+H+;411.3598:[C29H46O]+H+;412.3626:[C29H46O+H]+H+;413.375:[C29H48O]+H+;414.3731:[C29H48O+H]+H+ UHFFFAOYSA XRMAXWTVSHRVBY 811.3723929225936 41.0391_122.8;55.054_129.0;57.0698_139.4;69.0702_160.3;71.0852_164.4;79.0549_174.8;81.0696_874.1;82.0725_83.3;83.0856_104.1;85.0665_87.4;85.1014_228.9;93.0696_541.1;95.0855_999.0;96.089_91.6;97.1011_333.0;101.0591_147.8;107.085_582.8;109.1007_603.6;111.1176_291.4;113.0593_89.5;115.0755_137.4;119.0851_160.3;121.0996_416.2;123.1169_291.4;125.0602_124.9;125.1303_131.1;126.0621_83.3;133.1006_374.6;135.0817_249.7;135.1172_312.2;136.12_145.7;137.1337_102.0;147.1168_333.0;149.0965_204.0;149.1331_270.6;163.1108_249.7;163.1471_208.1;201.1648_118.6;217.158_95.7;230.1644_89.5;255.2105_99.9;257.2285_93.7;272.2071_85.3;351.2578_124.9;369.268_93.7;393.3476_83.3;395.3671_437.1;411.3598_520.3;412.3626_145.7;413.375_312.2;414.3731_102.0 51 93 1833 1833_CNP0127702 0.8724568815405633 0.8207952234696001 InChI=1S/C29H48O2/c1-7-20(4)29(31,8-2)18-19(3)24-11-12-25-23-10-9-21-17-22(30)13-15-27(21,5)26(23)14-16-28(24,25)6/h7,9,19-20,22-26,30-31H,1,8,10-18H2,2-6H3 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41.0391:[C](=[C])[C];55.054:[C](=[C])[C][C];57.0698:[C](=[C])[C][C];69.0702:[C][C][C][C][C];71.0852:[C][C][C][C][C];79.0549:[C]1[C][C][C]([C])[C]1;81.0696:[C]1[C][C][C]([C])[C]1;82.0725:[C]1[C][C][C]([C])[C]1;83.0856:[C][C][C][C]([C])[C];85.0665:[C](=[C])[C]([C])[C][O];85.1014:[C][C][C][C]([C])[C];91.0533:[C]1[C][C][C][C][C]1[C];93.0696:[C](=[C])[C]([C])[C][C][C];95.0855:[C](=[C])[C]([C])[C][C][C];96.089:[C](=[C])[C]([C])[C][C][C];97.0643:[C](=[C])[C]([C])[C]([C])[O];97.1011:[C](=[C])[C]([C])[C][C][C];105.0698:[C]1[C][C][C]C(=[C])[C]1[C];107.0494:[C]1[C][C]([C]C(=[C])[C]1)[O];107.085:[C](=[C])[C]([C])[C]([C][C])[C];109.0642:[C]1[C][C]([C]C(=[C])[C]1)[O];109.1007:[C](=[C])[C]([C])[C]([C][C])[C];111.0799:[C](=[C])[C]([C])C([C])([C])[O];111.1176:[C](=[C])[C]([C])[C]([C][C])[C];119.0851:[C][C]=C1[C][C][C][C][C]1[C];121.064:[C][C]=C1[C][C]([C][C][C]1)[O];121.0996:[C][C]=C1[C][C][C][C][C]1[C];123.0801:[C]1[C][C]([C]C(=[C])[C]1[C])[O];123.1169:[C]1[C][C]([C][C])C([C])([C])[C]1;125.0957:[C]1[C][C]([C]C(=[C])[C]1[C])[O];125.1303:[C]1[C][C]([C][C])C([C])([C])[C]1;133.1006:[C]1[C][C]C2([C])[C][C][C][C][C]12;135.0817:[C]1[C][C]([C][C]C1([C])[C][C])[O];135.1172:[C](=[C])[C]([C])[C]([C][C])[C][C][C];136.12:[C](=[C])[C]([C])[C]([C][C])[C][C][C];137.1337:[C](=[C])[C]([C])[C]([C][C])[C][C][C];145.1001:[C]1[C]=C2[C][C][C][C]C2([C])[C][C]1;147.1168:[C]1[C]=C2[C][C][C][C]C2([C])[C][C]1;149.0965:[C]1[C]=C2[C][C]([C][C][C]2[C][C]1)[O];149.1331:[C]1[C][C]C2([C])[C][C][C][C]([C])[C]12;159.1165:[C]1[C]=C2[C][C][C][C]C2([C])[C]([C])[C]1;161.0962:[C]1[C]=C2[C][C]([C][C][C]2[C]([C])[C]1)[O];163.1108:[C]1[C]=C2[C][C]([C][C]C2([C])[C][C]1)[O];163.1471:[C]1[C][C]([C][C])C2([C])[C][C][C][C][C]12;173.1319:[C]1[C]=C2[C][C][C][C]C2([C])[C]([C][C])[C]1;175.1111:[C]1[C]=C2[C][C]([C][C][C]2[C]([C][C])[C]1)[O];186.1367:[C]1[C]=C([C])C([C])([C])[C]2[C][C][C]([C])[C][C]12;201.1648:[C]1[C]=[C][C]([C])[C]2[C][C]C3([C])[C][C][C][C]3[C]12;217.158:[C]1[C]=C2[C][C]([C][C][C]2[C]3[C][C][C]([C])[C][C]13)[O];230.1644:[C]1[C]=C2[C][C]([C][C][C]2[C]3[C][C][C]([C])[C]([C])[C]13)[O];255.2105:[C]1[C]=C2[C][C][C][C]C2([C])[C]3[C][C]C4([C])[C][C][C][C]4[C]13;257.1874:[C]1[C]=C2[C][C]([C][C][C]2[C]3[C][C]C4([C])[C][C][C][C]4[C]13)[O];257.2285:[C]1[C]=C2[C][C][C][C]C2([C])[C]3[C][C]C4([C])[C][C][C][C]4[C]13;272.2071:[C]1[C]=C2[C][C]([C][C]C2([C])[C]3[C][C]C4([C])[C][C][C][C]4[C]13)[O];369.268:[C](=[C])[C]([C])[C]([C][C]([C])[C]1[C][C][C]2[C]3[C][C]=C([C][C][O])[C]([C])[C]3[C][C]C12[C])[O];393.3476:[C](=[C])[C]([C])[C]([C][C])[C][C]([C])[C]1[C][C][C]2[C]3[C][C]=C4[C][C][C][C]C4([C])[C]3[C][C]C12[C];395.3671:[C](=[C])[C]([C])[C]([C][C])[C][C]([C])[C]1[C][C][C]2[C]3[C][C]=C4[C][C][C][C]C4([C])[C]3[C][C]C12[C];411.3598:[C](=[C])[C]([C])C([C][C])([C][C]([C])[C]1[C][C][C]2[C]3[C][C]=C4[C][C][C][C]C4([C])[C]3[C][C]C12[C])[O];412.3626:[C](=[C])[C]([C])C([C][C])([C][C]([C])[C]1[C][C][C]2[C]3[C][C]=C4[C][C][C][C]C4([C])[C]3[C][C]C12[C])[O] 428.365430776 CNP0405761 C29H48O2 41.0391:[C3H4]+H+;55.054:[C4H7]+;57.0698:[C4H7+H]+H+;69.0702:[C5H9]+;71.0852:[C5H9+H]+H+;79.0549:[C6H9-2H]+;81.0696:[C6H9]+;82.0725:[C6H9]+H+;83.0856:[C6H11]+;85.0665:[C5H8O]+H+;85.1014:[C6H11+H]+H+;91.0533:[C7H9-2H]+;93.0696:[C7H11-2H]+;95.0855:[C7H11]+;96.089:[C7H11]+H+;97.0643:[C6H10O-H]+;97.1011:[C7H11+H]+H+;105.0698:[C8H10-H]+;107.0494:[C7H9O-2H]+;107.085:[C8H13-2H]+;109.0642:[C7H9O]+;109.1007:[C8H13]+;111.0799:[C7H12O-H]+;111.1176:[C8H13+H]+H+;119.0851:[C9H12-H]+;121.064:[C8H11O-2H]+;121.0996:[C9H12]+H+;123.0801:[C8H12O-H]+;123.1169:[C9H15]+;125.0957:[C8H12O]+H+;125.1303:[C9H15+H]+H+;133.1006:[C10H15-2H]+;135.0817:[C9H13O-2H]+;135.1172:[C10H17-2H]+;136.12:[C10H17-H]+;137.1337:[C10H17]+;145.1001:[C11H14-H]+;147.1168:[C11H14]+H+;149.0965:[C10H13O]+;149.1331:[C11H17]+;159.1165:[C12H16-H]+;161.0962:[C11H15O-2H]+;163.1108:[C11H16O-H]+;163.1471:[C12H19]+;173.1319:[C13H18-H]+;175.1111:[C12H17O-2H]+;186.1367:[C14H20-2H]+;201.1648:[C15H21]+;217.158:[C15H21O]+;230.1644:[C16H23O-H]+;255.2105:[C19H27]+;257.1874:[C18H26O-H]+;257.2285:[C19H27+H]+H+;272.2071:[C19H29O-H]+;369.268:[C25H39O2-2H]+;393.3476:[C29H44]+H+;395.3671:[C29H44+2H]+H+;411.3598:[C29H46O]+H+;412.3626:[C29H46O+H]+H+ UHFFFAOYSA GHMPNBBWVSQEHT 810.9551744034417 41.0391_122.8;55.054_129.0;57.0698_139.4;69.0702_160.3;71.0852_164.4;79.0549_174.8;81.0696_874.1;82.0725_83.3;83.0856_104.1;85.0665_87.4;85.1014_228.9;91.0533_179.0;93.0696_541.1;95.0855_999.0;96.089_91.6;97.0643_181.1;97.1011_333.0;105.0698_707.6;107.0494_291.4;107.085_582.8;109.0642_95.7;109.1007_603.6;111.0799_141.5;111.1176_291.4;119.0851_160.3;121.064_179.0;121.0996_416.2;123.0801_135.3;123.1169_291.4;125.0957_228.9;125.1303_131.1;133.1006_374.6;135.0817_249.7;135.1172_312.2;136.12_145.7;137.1337_102.0;145.1001_374.6;147.1168_333.0;149.0965_204.0;149.1331_270.6;159.1165_478.7;161.0962_116.5;163.1108_249.7;163.1471_208.1;173.1319_228.9;175.1111_457.9;186.1367_91.6;201.1648_118.6;217.158_95.7;230.1644_89.5;255.2105_99.9;257.1874_133.2;257.2285_93.7;272.2071_85.3;369.268_93.7;393.3476_83.3;395.3671_437.1;411.3598_520.3;412.3626_145.7 59 93 1833 1833_CNP0405761 0.9822114155503675 0.8139149966782124 InChI=1S/C29H48O2/c1-7-29(31,19(2)3)17-12-20(4)24-10-11-25-23-9-8-21-18-22(30)13-15-27(21,5)26(23)14-16-28(24,25)6/h7,14,19-25,30-31H,1,8-13,15-18H2,2-6H3 796.0;796.0;696.0;1044.0;1144.0;908.0;708.0;708.0;808.0;696.0;1144.0;908.0;708.0;708.0;796.0;808.0;1856.0;908.0;1244.0;708.0;796.0;808.0;1856.0;1156.0;1244.0;1044.0;796.0;1144.0;1244.0;1044.0;1856.0;908.0;808.0;708.0;1244.0;1044.0;1408.0;1144.0;1156.0;1244.0;1044.0;1144.0;1156.0;1244.0;1592.0;1044.0;1044.0;1144.0;708.0;796.0;808.0;448.0;796.0;720.0;920.0;360.0;460.0 2 41.0391:[C]([C])[C];55.054:[C][C][C][C];57.0698:[C][C][C][C];69.0702:[C][C][C][C][C];71.0852:[C][C][C][C][C];79.0549:[C](=[C])[C][C]([C])[C];81.0696:[C](=[C])[C][C]([C])[C];82.0725:[C](=[C])[C][C]([C])[C];83.0856:[C](=[C])[C][C]([C])[C];85.0665:[C](=[C])[C]([C][C])[O];85.1014:[C][C][C][C]([C])[C];93.0696:[C](=[C])[C]([C])[C]([C])[C];95.0855:[C](=[C])[C]([C])[C]([C])[C];96.089:[C](=[C])[C]([C])[C]([C])[C];97.0643:[C](=[C])C([C])([C][C])[O];97.1011:[C](=[C])[C]([C])[C]([C])[C];105.0698:[C]1[C][C]C([C])([C])[C][C]1;107.085:[C](=[C])[C]([C][C])[C]([C])[C];109.0642:[C]1[C][C]([C][C]([C])[C]1)[O];109.1007:[C](=[C])[C]([C][C])[C]([C])[C];111.0799:[C]1[C][C]([C][C][C]1[C])[O];111.1176:[C](=[C])[C]([C][C])[C]([C])[C];119.0851:[C]1[C][C]([C])C([C])([C])[C][C]1;121.0996:[C][C][C]1[C][C][C][C][C]1[C];123.0801:[C][C][C]1[C][C]([C][C][C]1)[O];123.1169:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;125.0957:[C]1[C][C]([C][C]([C])[C]1[C])[O];125.1303:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;131.0854:[C]1[C][C]C2([C])[C][C]=[C][C][C]12;133.1006:[C]1[C][C]C2([C])[C][C]=[C][C][C]12;135.0817:[C]1[C][C]([C][C]C1([C])[C][C])[O];135.1172:[C](=[C])[C]([C][C][C][C])[C]([C])[C];136.12:[C](=[C])[C]([C][C][C][C])[C]([C])[C];137.1337:[C](=[C])[C]([C][C][C][C])[C]([C])[C];145.1001:[C]1[C][C]C2([C])[C][C]=[C][C]([C])[C]12;147.1168:[C]1[C][C]C2([C])[C][C]=[C][C]([C])[C]12;149.0965:[C]1[C][C]2[C][C]([C][C][C]2[C][C]1)[O];149.1331:[C]1[C][C]C2([C])[C][C]=[C][C]([C])[C]12;159.1165:[C]1[C][C]2[C][C][C][C]C2([C])C(=[C])[C]1;161.0962:[C]1[C][C]2[C][C]([C][C][C]2C(=[C])[C]1)[O];163.1108:[C]1[C][C]2[C][C]([C][C][C]2C(=[C])[C]1)[O];163.1471:[C]1[C][C]([C][C])C2([C])[C][C]=[C][C][C]12;173.1319:[C]1[C][C]2[C][C][C][C]C2([C])C(=[C][C])[C]1;175.1111:[C]1[C][C]2[C][C]([C][C][C]2C(=[C][C])[C]1)[O];186.1367:[C]1[C][C]([C])C([C])([C])C2=[C][C][C]([C])[C][C]12;201.1648:[C]1[C][C][C]([C])C2=[C][C]C3([C])[C][C][C][C]3[C]12;217.158:[C]1[C][C]2[C][C]([C][C][C]2C3=[C][C][C]([C])[C][C]13)[O];230.1644:[C]1[C][C]2[C][C]([C][C][C]2C3=[C][C][C]([C])[C]([C])[C]13)[O];255.2105:[C]1[C][C]2[C][C][C][C]C2([C])C3=[C][C]C4([C])[C][C][C][C]4[C]13;257.1874:[C]1[C][C]2[C][C]([C][C][C]2C3=[C][C]C4([C])[C][C][C][C]4[C]13)[O];257.2285:[C]1[C][C]2[C][C][C][C]C2([C])C3=[C][C]C4([C])[C][C][C][C]4[C]13;272.2071:[C]1[C][C]2[C][C]([C][C]C2([C])C3=[C][C]C4([C])[C][C][C][C]4[C]13)[O];369.268:[C](=[C])[C]([C][C][C][C]1[C][C][C]2[C]3[C][C][C]4[C][C]([C][C]C4([C])C3=[C][C]C12[C])[O])[O];393.3476:[C](=[C])[C]([C][C][C]([C])[C]1[C][C][C]2[C]3[C][C][C]4[C][C][C][C]C4([C])C3=[C][C]C12[C])[C]([C])[C];395.3671:[C](=[C])[C]([C][C][C]([C])[C]1[C][C][C]2[C]3[C][C][C]4[C][C][C][C]C4([C])C3=[C][C]C12[C])[C]([C])[C];411.3598:[C](=[C])C([C][C][C]([C])[C]1[C][C][C]2[C]3[C][C][C]4[C][C][C][C]C4([C])C3=[C][C]C12[C])([C]([C])[C])[O];412.3626:[C](=[C])C([C][C][C]([C])[C]1[C][C][C]2[C]3[C][C][C]4[C][C][C][C]C4([C])C3=[C][C]C12[C])([C]([C])[C])[O] 428.365430776 CNP0427651 C29H48O2 41.0391:[C3H6-H]+;55.054:[C4H8-H]+;57.0698:[C4H8]+H+;69.0702:[C5H9]+;71.0852:[C5H9+H]+H+;79.0549:[C6H9-2H]+;81.0696:[C6H9]+;82.0725:[C6H9]+H+;83.0856:[C6H9+H]+H+;85.0665:[C5H8O]+H+;85.1014:[C6H11+H]+H+;93.0696:[C7H11-2H]+;95.0855:[C7H11]+;96.089:[C7H11]+H+;97.0643:[C6H10O-H]+;97.1011:[C7H11+H]+H+;105.0698:[C8H11-2H]+;107.085:[C8H13-2H]+;109.0642:[C7H11O-2H]+;109.1007:[C8H13]+;111.0799:[C7H12O-H]+;111.1176:[C8H13+H]+H+;119.0851:[C9H13-2H]+;121.0996:[C9H14-H]+;123.0801:[C8H13O-2H]+;123.1169:[C9H15]+;125.0957:[C8H14O-H]+;125.1303:[C9H15+H]+H+;131.0854:[C10H13-2H]+;133.1006:[C10H13]+;135.0817:[C9H13O-2H]+;135.1172:[C10H17-2H]+;136.12:[C10H17-H]+;137.1337:[C10H17]+;145.1001:[C11H15-2H]+;147.1168:[C11H15]+;149.0965:[C10H14O-H]+;149.1331:[C11H15+H]+H+;159.1165:[C12H16-H]+;161.0962:[C11H15O-2H]+;163.1108:[C11H15O]+;163.1471:[C12H17+H]+H+;173.1319:[C13H18-H]+;175.1111:[C12H17O-2H]+;186.1367:[C14H20-2H]+;201.1648:[C15H21]+;217.158:[C15H21O]+;230.1644:[C16H23O-H]+;255.2105:[C19H27]+;257.1874:[C18H26O-H]+;257.2285:[C19H27+H]+H+;272.2071:[C19H29O-H]+;369.268:[C25H38O2-H]+;393.3476:[C29H44]+H+;395.3671:[C29H44+2H]+H+;411.3598:[C29H46O]+H+;412.3626:[C29H46O+H]+H+ UHFFFAOYSA BRRGGMNLLHHDAY 804.1574307543502 41.0391_122.8;55.054_129.0;57.0698_139.4;69.0702_160.3;71.0852_164.4;79.0549_174.8;81.0696_874.1;82.0725_83.3;83.0856_104.1;85.0665_87.4;85.1014_228.9;93.0696_541.1;95.0855_999.0;96.089_91.6;97.0643_181.1;97.1011_333.0;105.0698_707.6;107.085_582.8;109.0642_95.7;109.1007_603.6;111.0799_141.5;111.1176_291.4;119.0851_160.3;121.0996_416.2;123.0801_135.3;123.1169_291.4;125.0957_228.9;125.1303_131.1;131.0854_228.9;133.1006_374.6;135.0817_249.7;135.1172_312.2;136.12_145.7;137.1337_102.0;145.1001_374.6;147.1168_333.0;149.0965_204.0;149.1331_270.6;159.1165_478.7;161.0962_116.5;163.1108_249.7;163.1471_208.1;173.1319_228.9;175.1111_457.9;186.1367_91.6;201.1648_118.6;217.158_95.7;230.1644_89.5;255.2105_99.9;257.1874_133.2;257.2285_93.7;272.2071_85.3;369.268_93.7;393.3476_83.3;395.3671_437.1;411.3598_520.3;412.3626_145.7 57 93 1833 1833_CNP0427651 0.9700753549908345 0.8097638109327745 InChI=1S/C29H48O2/c1-7-29(31,19(2)3)17-12-20(4)24-10-11-25-23-9-8-21-18-22(30)13-15-27(21,5)26(23)14-16-28(24,25)6/h7,9,19-22,24-26,30-31H,1,8,10-18H2,2-6H3 796.0;796.0;696.0;1044.0;1144.0;908.0;708.0;708.0;808.0;696.0;1144.0;908.0;708.0;708.0;796.0;808.0;1492.0;908.0;1244.0;708.0;796.0;808.0;1492.0;1244.0;1244.0;1044.0;796.0;1144.0;1408.0;1856.0;908.0;808.0;708.0;1156.0;1044.0;1044.0;1144.0;1156.0;1244.0;796.0;1144.0;1156.0;1244.0;1592.0;1044.0;1044.0;1144.0;708.0;796.0;808.0;448.0;796.0;720.0;920.0;360.0;460.0 2 41.0391:[C]([C])[C];55.054:[C][C][C][C];57.0698:[C][C][C][C];69.0702:[C][C][C][C][C];71.0852:[C][C][C][C][C];79.0549:[C](=[C])[C][C]([C])[C];81.0696:[C](=[C])[C][C]([C])[C];82.0725:[C](=[C])[C][C]([C])[C];83.0856:[C](=[C])[C][C]([C])[C];85.0665:[C](=[C])[C]([C][C])[O];85.1014:[C][C][C][C]([C])[C];93.0696:[C](=[C])[C]([C])[C]([C])[C];95.0855:[C](=[C])[C]([C])[C]([C])[C];96.089:[C](=[C])[C]([C])[C]([C])[C];97.0643:[C](=[C])C([C])([C][C])[O];97.1011:[C](=[C])[C]([C])[C]([C])[C];105.0698:[C]=1[C][C]C([C])([C])[C][C]1;107.085:[C](=[C])[C]([C][C])[C]([C])[C];109.0642:[C]1[C][C]([C][C]([C])[C]1)[O];109.1007:[C](=[C])[C]([C][C])[C]([C])[C];111.0799:[C]1[C][C]([C][C][C]1[C])[O];111.1176:[C](=[C])[C]([C][C])[C]([C])[C];119.0851:[C]=1[C][C]([C])C([C])([C])[C][C]1;121.0996:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;123.0801:[C](=[C])[C]([C][C][C]([C])[C])[O];123.1169:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;125.0957:[C]1[C][C]([C][C]([C])[C]1[C])[O];125.1303:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;133.1006:[C]1[C][C]C2([C])[C][C][C][C][C]12;135.0817:[C]1[C][C]([C][C]C1([C])[C][C])[O];135.1172:[C](=[C])[C]([C][C][C][C])[C]([C])[C];136.12:[C](=[C])[C]([C][C][C][C])[C]([C])[C];137.1337:[C](=[C])[C]([C][C][C][C])[C]([C])[C];145.1001:[C]=1[C][C]2[C][C][C][C]C2([C])[C][C]1;147.1168:[C]1[C][C]C2([C])[C][C][C]C(=[C])[C]12;149.0965:[C]=1[C][C]2[C][C]([C][C][C]2[C][C]1)[O];149.1331:[C]1[C][C]C2([C])[C][C][C]C(=[C])[C]12;159.1165:[C]=1[C][C]2[C][C][C][C]C2([C])[C]([C])[C]1;161.0962:[C]=1[C][C]2[C][C]([C][C][C]2[C]([C])[C]1)[O];163.1108:[C]=1[C][C]2[C][C]([C][C]C2([C])[C][C]1)[O];163.1471:[C]([C])=C1[C]2[C][C][C]C2([C])[C][C][C]1;173.1319:[C]=1[C][C]2[C][C][C][C]C2([C])[C]([C][C])[C]1;175.1111:[C]=1[C][C]2[C][C]([C][C][C]2[C]([C][C])[C]1)[O];186.1367:[C]=1[C][C]([C])C([C])([C])[C]2[C][C][C]([C])[C]C12;201.1648:[C]=1[C][C][C]([C])[C]2[C][C]C3([C])[C][C][C][C]3C12;217.158:[C]=1[C][C]2[C][C]([C][C][C]2[C]3[C][C][C]([C])[C]C13)[O];230.1644:[C]=1[C][C]2[C][C]([C][C][C]2[C]3[C][C][C]([C])[C]([C])C13)[O];255.2105:[C]=1[C][C]2[C][C][C][C]C2([C])[C]3[C][C]C4([C])[C][C][C][C]4C13;257.1874:[C]=1[C][C]2[C][C]([C][C][C]2[C]3[C][C]C4([C])[C][C][C][C]4C13)[O];257.2285:[C]=1[C][C]2[C][C][C][C]C2([C])[C]3[C][C]C4([C])[C][C][C][C]4C13;272.2071:[C]=1[C][C]2[C][C]([C][C]C2([C])[C]3[C][C]C4([C])[C][C][C][C]4C13)[O];369.268:[C](=[C])[C]([C][C][C][C]1[C][C][C]2C3=[C][C][C]4[C][C]([C][C]C4([C])[C]3[C][C]C12[C])[O])[O];393.3476:[C](=[C])[C]([C][C][C]([C])[C]1[C][C][C]2C3=[C][C][C]4[C][C][C][C]C4([C])[C]3[C][C]C12[C])[C]([C])[C];395.3671:[C](=[C])[C]([C][C][C]([C])[C]1[C][C][C]2C3=[C][C][C]4[C][C][C][C]C4([C])[C]3[C][C]C12[C])[C]([C])[C];411.3598:[C](=[C])C([C][C][C]([C])[C]1[C][C][C]2C3=[C][C][C]4[C][C][C][C]C4([C])[C]3[C][C]C12[C])([C]([C])[C])[O];412.3626:[C](=[C])C([C][C][C]([C])[C]1[C][C][C]2C3=[C][C][C]4[C][C][C][C]C4([C])[C]3[C][C]C12[C])([C]([C])[C])[O] 428.365430776 CNP0298451 C29H48O2 41.0391:[C3H6-H]+;55.054:[C4H8-H]+;57.0698:[C4H8]+H+;69.0702:[C5H9]+;71.0852:[C5H9+H]+H+;79.0549:[C6H9-2H]+;81.0696:[C6H9]+;82.0725:[C6H9]+H+;83.0856:[C6H9+H]+H+;85.0665:[C5H8O]+H+;85.1014:[C6H11+H]+H+;93.0696:[C7H11-2H]+;95.0855:[C7H11]+;96.089:[C7H11]+H+;97.0643:[C6H10O-H]+;97.1011:[C7H11+H]+H+;105.0698:[C8H10-H]+;107.085:[C8H13-2H]+;109.0642:[C7H11O-2H]+;109.1007:[C8H13]+;111.0799:[C7H12O-H]+;111.1176:[C8H13+H]+H+;119.0851:[C9H12-H]+;121.0996:[C9H15-2H]+;123.0801:[C8H13O-2H]+;123.1169:[C9H15]+;125.0957:[C8H14O-H]+;125.1303:[C9H15+H]+H+;133.1006:[C10H14-H]+;135.0817:[C9H13O-2H]+;135.1172:[C10H17-2H]+;136.12:[C10H17-H]+;137.1337:[C10H17]+;145.1001:[C11H14-H]+;147.1168:[C11H15]+;149.0965:[C10H13O]+;149.1331:[C11H15+H]+H+;159.1165:[C12H16-H]+;161.0962:[C11H15O-2H]+;163.1108:[C11H16O-H]+;163.1471:[C12H17+H]+H+;173.1319:[C13H18-H]+;175.1111:[C12H17O-2H]+;186.1367:[C14H20-2H]+;201.1648:[C15H21]+;217.158:[C15H21O]+;230.1644:[C16H23O-H]+;255.2105:[C19H27]+;257.1874:[C18H26O-H]+;257.2285:[C19H27+H]+H+;272.2071:[C19H29O-H]+;369.268:[C25H38O2-H]+;393.3476:[C29H44]+H+;395.3671:[C29H44+2H]+H+;411.3598:[C29H46O]+H+;412.3626:[C29H46O+H]+H+ UHFFFAOYSA SHTUYCAAWWUHCV 800.0560112237365 41.0391_122.8;55.054_129.0;57.0698_139.4;69.0702_160.3;71.0852_164.4;79.0549_174.8;81.0696_874.1;82.0725_83.3;83.0856_104.1;85.0665_87.4;85.1014_228.9;93.0696_541.1;95.0855_999.0;96.089_91.6;97.0643_181.1;97.1011_333.0;105.0698_707.6;107.085_582.8;109.0642_95.7;109.1007_603.6;111.0799_141.5;111.1176_291.4;119.0851_160.3;121.0996_416.2;123.0801_135.3;123.1169_291.4;125.0957_228.9;125.1303_131.1;133.1006_374.6;135.0817_249.7;135.1172_312.2;136.12_145.7;137.1337_102.0;145.1001_374.6;147.1168_333.0;149.0965_204.0;149.1331_270.6;159.1165_478.7;161.0962_116.5;163.1108_249.7;163.1471_208.1;173.1319_228.9;175.1111_457.9;186.1367_91.6;201.1648_118.6;217.158_95.7;230.1644_89.5;255.2105_99.9;257.1874_133.2;257.2285_93.7;272.2071_85.3;369.268_93.7;393.3476_83.3;395.3671_437.1;411.3598_520.3;412.3626_145.7 56 93 1833 1833_CNP0298451 0.992645861352432 0.8057429919220157 InChI=1S/C29H48O2/c1-18(2)20(4)19(3)17-29(7,31)26-11-10-24-23-9-8-21-16-22(30)12-14-27(21,5)25(23)13-15-28(24,26)6/h8,11,18-20,22-25,30-31H,9-10,12-17H2,1-7H3 796.0;796.0;696.0;796.0;348.0;1044.0;1144.0;896.0;796.0;796.0;696.0;1244.0;1044.0;1144.0;896.0;1044.0;796.0;1156.0;1244.0;1044.0;1044.0;1144.0;960.0;1592.0;1156.0;1244.0;1056.0;796.0;1256.0;696.0;1244.0;1044.0;1244.0;1144.0;1244.0;908.0;1156.0;1044.0;1044.0;1144.0;1156.0;1244.0;796.0;1156.0;1156.0;1244.0;1592.0;1144.0;1044.0;1144.0;808.0;696.0;348.0;796.0;720.0;920.0;360.0;460.0 2 41.0391:[C]([C])[C];55.054:[C]([C])[C][C];57.0698:[C]([C])[C][C];69.0702:[C]([C])([C])[C][C];71.0852:[C]([C])([C])[C][C];79.0549:[C]=1[C][C][C]([C])[C]1;81.0696:[C]=1[C][C][C]([C])[C]1;82.0725:[C]([C])[C]([C])[C][C];83.0856:[C]([C])[C]([C])[C][C];85.0665:[C]([C])[C][C]([C])[O];85.1014:[C]([C])[C]([C])[C][C];91.0533:[C]=1[C][C]C([C])([C])[C]1;93.0696:[C]=1[C][C]C([C])([C])[C]1;95.0855:[C]=1[C][C]C([C])([C])[C]1;96.089:[C]([C])[C]([C])[C]([C])[C];97.0643:[C]([C])=[C]C([C])([C])[O];97.1011:[C]([C])[C]([C])[C]([C])[C];105.0698:[C]1[C][C][C]C(=[C])[C]1[C];107.0494:[C]1[C][C]([C]C(=[C])[C]1)[O];107.085:[C]=1[C][C]C([C])([C][C])[C]1;109.0642:[C]1[C][C]([C]C(=[C])[C]1)[O];109.1007:[C]=1[C][C]C([C])([C][C])[C]1;111.0799:[C]1[C][C]([C][C][C]1[C])[O];111.1176:[C][C]=C([C])[C]([C])[C][C];119.0851:[C][C]=C1[C][C][C][C][C]1[C];121.064:[C][C]=C1[C][C]([C][C][C]1)[O];121.0996:[C][C]=C1[C][C][C][C][C]1[C];123.0801:[C]1[C][C]([C]C(=[C])[C]1[C])[O];123.1169:[C][C]=C1[C][C][C][C][C]1[C];125.0957:[C]1[C][C]([C]C(=[C])[C]1[C])[O];131.0854:[C]=1[C][C]2[C][C][C][C]C2([C])[C]1;133.1006:[C]=1[C][C]2[C][C][C][C]C2([C])[C]1;135.0817:[C]=1[C][C][C]([C])C1C([C])([C])[O];135.1172:[C]=1[C][C]2[C][C][C][C]C2([C])[C]1;136.12:[C]=1[C][C]2[C][C][C][C]C2([C])[C]1;137.1337:[C]([C])([C])[C]([C])[C]([C])[C][C][C];145.1001:[C]1[C]=C2[C][C][C][C]C2([C])[C][C]1;147.1168:[C]=1[C][C]2[C]([C])[C][C][C]C2([C])[C]1;149.0965:[C]1[C]=C2[C][C]([C][C][C]2[C][C]1)[O];149.1331:[C]=1[C][C]2[C]([C])[C][C][C]C2([C])[C]1;159.1165:[C]1[C]=C2[C][C][C][C]C2([C])[C]([C])[C]1;161.0962:[C]1[C]=C2[C][C]([C][C][C]2[C]([C])[C]1)[O];163.1108:[C]1[C]=C2[C][C]([C][C]C2([C])[C][C]1)[O];163.1471:[C]([C])([C])[C]([C])[C]([C])[C][C]([C])[C]=[C];173.1319:[C]1[C]=C2[C][C][C][C]C2([C])[C]([C][C])[C]1;175.1111:[C]=1[C][C]2[C][C][C][C]C2([C])C1[C]([C])[O];186.1367:[C]1[C]=C([C])C([C])([C])[C]2[C][C][C]([C])[C][C]12;201.1648:[C]1[C]=[C][C]([C])[C]2[C][C]C3([C])[C]([C][C]=[C]3)[C]12;217.158:[C]1[C]=C2[C][C]([C][C][C]2[C]3[C][C][C]([C])[C][C]13)[O];230.1644:[C]1[C]=C2[C][C]([C][C][C]2[C]3[C][C][C]([C])[C]([C])[C]13)[O];255.2105:[C]1[C]=C2[C][C][C][C]C2([C])[C]3[C][C]C4([C])[C]([C][C]=[C]4)[C]13;257.1874:[C]1[C]=C2[C][C]([C][C][C]2[C]3[C][C]C4([C])[C]([C][C]=[C]4)[C]13)[O];272.2071:[C]1[C]=C2[C][C]([C][C]C2([C])[C]3[C][C]C4([C])[C]([C][C]=[C]4)[C]13)[O];369.268:[C]1[C]=C2[C][C]([C][C]C2([C])[C]3[C][C]C4([C])[C]([C][C]=C4C([C])([C][C][C][C])[O])[C]13)[O];393.3476:[C]1[C]=C2[C][C][C][C]C2([C])[C]3[C][C]C4([C])[C]([C][C]=C4[C]([C])[C][C]([C])[C]([C])[C]([C])[C])[C]13;395.3671:[C]1[C]=C2[C][C][C][C]C2([C])[C]3[C][C]C4([C])[C]([C][C]=C4[C]([C])[C][C]([C])[C]([C])[C]([C])[C])[C]13;411.3598:[C]1[C]=C2[C][C][C][C]C2([C])[C]3[C][C]C4([C])[C]([C][C]=C4C([C])([C][C]([C])[C]([C])[C]([C])[C])[O])[C]13;412.3626:[C]1[C]=C2[C][C][C][C]C2([C])[C]3[C][C]C4([C])[C]([C][C]=C4C([C])([C][C]([C])[C]([C])[C]([C])[C])[O])[C]13 428.365430776 CNP0238025 C29H48O2 41.0391:[C3H6-H]+;55.054:[C4H8-H]+;57.0698:[C4H8]+H+;69.0702:[C5H10-H]+;71.0852:[C5H11]+;79.0549:[C6H7]+;81.0696:[C6H7+H]+H+;82.0725:[C6H12-2H]+;83.0856:[C6H12-H]+;85.0665:[C5H10O-H]+;85.1014:[C6H12]+H+;91.0533:[C7H9-2H]+;93.0696:[C7H9]+;95.0855:[C7H9+H]+H+;96.089:[C7H14-2H]+;97.0643:[C6H9O]+;97.1011:[C7H14-H]+;105.0698:[C8H10-H]+;107.0494:[C7H9O-2H]+;107.085:[C8H11]+;109.0642:[C7H9O]+;109.1007:[C8H11+H]+H+;111.0799:[C7H11O]+;111.1176:[C8H12+2H]+H+;119.0851:[C9H12-H]+;121.064:[C8H11O-2H]+;121.0996:[C9H12]+H+;123.0801:[C8H12O-H]+;123.1169:[C9H12+2H]+H+;125.0957:[C8H12O]+H+;131.0854:[C10H13-2H]+;133.1006:[C10H13]+;135.0817:[C9H13O-2H]+;135.1172:[C10H13+H]+H+;136.12:[C10H13+2H]+H+;137.1337:[C10H19-2H]+;145.1001:[C11H14-H]+;147.1168:[C11H15]+;149.0965:[C10H13O]+;149.1331:[C11H15+H]+H+;159.1165:[C12H16-H]+;161.0962:[C11H15O-2H]+;163.1108:[C11H16O-H]+;163.1471:[C12H20-H]+;173.1319:[C13H18-H]+;175.1111:[C12H17O-2H]+;186.1367:[C14H20-2H]+;201.1648:[C15H19+H]+H+;217.158:[C15H21O]+;230.1644:[C16H23O-H]+;255.2105:[C19H25+H]+H+;257.1874:[C18H24O]+H+;272.2071:[C19H27O]+H+;369.268:[C25H38O2-H]+;393.3476:[C29H44]+H+;395.3671:[C29H44+2H]+H+;411.3598:[C29H46O]+H+;412.3626:[C29H46O+H]+H+ UHFFFAOYSA IRLJYXHINXXWKC 796.0833955348547 41.0391_122.8;55.054_129.0;57.0698_139.4;69.0702_160.3;71.0852_164.4;79.0549_174.8;81.0696_874.1;82.0725_83.3;83.0856_104.1;85.0665_87.4;85.1014_228.9;91.0533_179.0;93.0696_541.1;95.0855_999.0;96.089_91.6;97.0643_181.1;97.1011_333.0;105.0698_707.6;107.0494_291.4;107.085_582.8;109.0642_95.7;109.1007_603.6;111.0799_141.5;111.1176_291.4;119.0851_160.3;121.064_179.0;121.0996_416.2;123.0801_135.3;123.1169_291.4;125.0957_228.9;131.0854_228.9;133.1006_374.6;135.0817_249.7;135.1172_312.2;136.12_145.7;137.1337_102.0;145.1001_374.6;147.1168_333.0;149.0965_204.0;149.1331_270.6;159.1165_478.7;161.0962_116.5;163.1108_249.7;163.1471_208.1;173.1319_228.9;175.1111_457.9;186.1367_91.6;201.1648_118.6;217.158_95.7;230.1644_89.5;255.2105_99.9;257.1874_133.2;272.2071_85.3;369.268_93.7;393.3476_83.3;395.3671_437.1;411.3598_520.3;412.3626_145.7 58 93 1833 1833_CNP0238025 0.9005272950907977 0.8056759167960934 InChI=1S/C29H48O2/c1-18(2)19(3)8-9-20(4)22-11-12-23-21-10-13-25-28(6,17-15-26(30)29(25,7)31)24(21)14-16-27(22,23)5/h18,20,22-23,25-26,30-31H,3,8-17H2,1-2,4-7H3 696.0;696.0;696.0;348.0;448.0;1244.0;796.0;448.0;348.0;1056.0;448.0;1492.0;1244.0;1044.0;448.0;1492.0;348.0;796.0;1492.0;1244.0;796.0;1492.0;696.0;1392.0;1492.0;1244.0;1156.0;1044.0;1244.0;1056.0;348.0;1144.0;1244.0;1044.0;1492.0;1144.0;1144.0;796.0;1244.0;1044.0;1492.0;1144.0;1244.0;1492.0;1044.0;1244.0;1156.0;1592.0;1044.0;1492.0;1592.0;1244.0;1156.0;796.0;1056.0;796.0;720.0;920.0;360.0;460.0 2 41.0391:[C](=[C])[C];55.054:[C]([C])[C]=[C];57.0698:[C]([C])[C][C];69.0702:[C]([C])([C])[C]=[C];71.0852:[C]([C])([C])[C]=[C];79.0549:[C]1[C][C][C]([C])[C]1;81.0696:[C][C]C(=[C])[C][C];82.0725:[C]([C])([C])C(=[C])[C];83.0856:[C]([C])([C])C(=[C])[C];85.0665:[C][C][C][C]([C])[O];85.1014:[C]([C])([C])C(=[C])[C];91.0533:[C]1[C][C]=[C][C]([C])[C]1;93.0696:[C]([C][C]=[C])[C]([C])[C];95.0855:[C]([C][C]=[C])[C]([C])[C];96.089:[C][C]C(=[C])[C]([C])[C];97.0643:[C]([C][C][O])[C]([C])[C];97.1011:[C][C]C(=[C])[C]([C])[C];101.0591:[C][C][C]([C]([C])[O])[O];105.0698:[C]1[C][C]=C([C])[C]([C])[C]1;107.085:[C]1[C][C]([C][C])[C]([C])[C]1;109.1007:[C]([C]C(=[C])[C][C])[C][C];111.0799:[C]([C][C][O])[C]([C])[C][C];111.1176:[C]([C]C(=[C])[C][C])[C][C];115.0755:[C]([C])C([C])([C]([C])[O])[O];119.0851:[C]1[C][C]=[C]C([C])([C][C])[C]1;121.0996:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;123.0801:[C]1[C][C]C([C])([C][C]1[C])[O];123.1169:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;125.0602:[C]1[C][C](C([C])([C][C]1)[O])[O];125.0957:[C]1[C][C]C([C])([C][C]1[C])[O];125.1303:[C]([C]C(=[C])[C]([C])[C])[C][C];126.0621:[C]1[C][C](C([C])([C][C]1)[O])[O];131.0854:[C]1[C][C]C2([C])[C][C][C]=[C][C]12;133.1006:[C]1[C][C]C2([C])[C][C][C]=[C][C]12;135.0817:[C]1[C][C]=[C][C]([C])[C]1[C]([C])[O];135.1172:[C]1[C][C]C2([C])[C][C][C]=[C][C]12;136.12:[C]1[C][C]([C]([C])[C])C([C])([C])[C]1;137.1337:[C]([C]C(=[C])[C]([C])[C])[C]([C])[C];145.1001:[C]1[C][C]C2([C])[C][C][C]=C([C])[C]12;147.1168:[C]1[C][C]C2([C])[C][C][C]=C([C])[C]12;149.0965:[C]1[C][C]=C([C])[C]([C])[C]1[C]([C])[O];149.1331:[C]1[C][C]C2([C])[C][C][C]=C([C])[C]12;159.1165:[C]1[C][C]([C][C])C2([C])[C][C][C]=[C][C]12;163.1108:[C]1[C][C]=C([C])C([C])([C][C][C][O])[C]1;163.1471:[C]([C][C]=[C])[C]([C])[C]1[C][C][C][C]1[C];173.1319:[C]1[C][C]([C]([C])[C])C2([C])[C][C][C]=[C][C]12;175.1111:[C]1[C][C]=[C]C2([C])[C][C][C]C([C])([C]12)[O];186.1367:[C]([C])[C]1C=2[C][C][C][C]([C])C2[C][C][C]1[C];201.1648:[C]1[C][C]C2([C])[C][C]C3=C([C][C][C][C]3[C])[C]12;217.158:[C]1[C]C=2[C]([C])[C]([C])[C][C]C2[C]([C])[C]1[C]([C])[O];230.1644:[C]1[C]C=2[C]([C])[C]([C])[C][C]C2C([C])([C][C][C][O])[C]1;255.2105:[C]1[C][C]([C]([C])[C])C2([C])[C][C]C3=C([C][C][C]C3([C])[C])[C]12;257.1874:[C]1[C]C=2[C]([C])[C]([C])[C][C]C2C3([C])[C][C][C]C([C])([C]13)[O];257.2285:[C]([C]C(=[C])[C]([C])[C])[C]([C])[C]1[C][C][C]2[C]=[C][C][C]C12[C];272.2071:[C]([C])[C]1C=2[C][C][C]3C([C])([C][C][C]C3([C])[O])C2[C][C][C]1[C];369.268:[C]([C][C]=[C])[C][C]1[C][C][C]2C=3[C][C][C]4C([C])([C][C][C](C4([C])[O])[O])C3[C][C]C12[C];393.3476:[C]([C]C(=[C])[C]([C])[C])[C]([C])[C]1[C][C][C]2C=3[C][C][C]4C([C])([C][C][C][C]4[C])C3[C][C]C12[C];395.3671:[C]([C]C(=[C])[C]([C])[C])[C]([C])[C]1[C][C][C]2C=3[C][C][C]4C([C])([C][C][C][C]4[C])C3[C][C]C12[C];411.3598:[C]([C]C(=[C])[C]([C])[C])[C]([C])[C]1[C][C][C]2C=3[C][C][C]4C([C])([C][C][C]C4([C])[O])C3[C][C]C12[C];412.3626:[C]([C]C(=[C])[C]([C])[C])[C]([C])[C]1[C][C][C]2C=3[C][C][C]4C([C])([C][C][C]C4([C])[O])C3[C][C]C12[C] 428.365430776 CNP0260605 C29H48O2 41.0391:[C3H4]+H+;55.054:[C4H6]+H+;57.0698:[C4H8]+H+;69.0702:[C5H9]+;71.0852:[C5H9+H]+H+;79.0549:[C6H9-2H]+;81.0696:[C6H10-H]+;82.0725:[C6H11-H]+;83.0856:[C6H11]+;85.0665:[C5H8O]+H+;85.1014:[C6H11+H]+H+;91.0533:[C7H8-H]+;93.0696:[C7H11-2H]+;95.0855:[C7H11]+;96.089:[C7H13-H]+;97.0643:[C6H10O-H]+;97.1011:[C7H13]+;101.0591:[C5H10O2-H]+;105.0698:[C8H10-H]+;107.085:[C8H13-2H]+;109.1007:[C8H14-H]+;111.0799:[C7H12O-H]+;111.1176:[C8H14]+H+;115.0755:[C6H11O2]+;119.0851:[C9H12-H]+;121.0996:[C9H15-2H]+;123.0801:[C8H12O-H]+;123.1169:[C9H15]+;125.0602:[C7H11O2-2H]+;125.0957:[C8H12O]+H+;125.1303:[C9H17]+;126.0621:[C7H11O2-H]+;131.0854:[C10H13-2H]+;133.1006:[C10H13]+;135.0817:[C9H12O-H]+;135.1172:[C10H13+H]+H+;136.12:[C10H17-H]+;137.1337:[C10H18-H]+;145.1001:[C11H15-2H]+;147.1168:[C11H15]+;149.0965:[C10H14O-H]+;149.1331:[C11H15+H]+H+;159.1165:[C12H17-2H]+;163.1108:[C11H16O-H]+;163.1471:[C12H19]+;173.1319:[C13H19-2H]+;175.1111:[C12H16O-H]+;186.1367:[C14H20-2H]+;201.1648:[C15H21]+;217.158:[C15H22O-H]+;230.1644:[C16H24O-2H]+;255.2105:[C19H29-2H]+;257.1874:[C18H26O-H]+;257.2285:[C19H30-H]+;272.2071:[C19H28O]+;369.268:[C25H38O2-H]+;393.3476:[C29H44]+H+;395.3671:[C29H44+2H]+H+;411.3598:[C29H46O]+H+;412.3626:[C29H46O+H]+H+ UHFFFAOYSA KNAUMRJRUMRRGA 796.0171245346282 41.0391_122.8;55.054_129.0;57.0698_139.4;69.0702_160.3;71.0852_164.4;79.0549_174.8;81.0696_874.1;82.0725_83.3;83.0856_104.1;85.0665_87.4;85.1014_228.9;91.0533_179.0;93.0696_541.1;95.0855_999.0;96.089_91.6;97.0643_181.1;97.1011_333.0;101.0591_147.8;105.0698_707.6;107.085_582.8;109.1007_603.6;111.0799_141.5;111.1176_291.4;115.0755_137.4;119.0851_160.3;121.0996_416.2;123.0801_135.3;123.1169_291.4;125.0602_124.9;125.0957_228.9;125.1303_131.1;126.0621_83.3;131.0854_228.9;133.1006_374.6;135.0817_249.7;135.1172_312.2;136.12_145.7;137.1337_102.0;145.1001_374.6;147.1168_333.0;149.0965_204.0;149.1331_270.6;159.1165_478.7;163.1108_249.7;163.1471_208.1;173.1319_228.9;175.1111_457.9;186.1367_91.6;201.1648_118.6;217.158_95.7;230.1644_89.5;255.2105_99.9;257.1874_133.2;257.2285_93.7;272.2071_85.3;369.268_93.7;393.3476_83.3;395.3671_437.1;411.3598_520.3;412.3626_145.7 60 93 1833 1833_CNP0260605 0.9280619249758211 0.797708092634371 InChI=1S/C29H48O2/c1-18(2)19(3)8-9-20(4)22-11-12-23-21-10-13-25-28(6,17-15-26(30)29(25,7)31)24(21)14-16-27(22,23)5/h10,18,20,22-26,30-31H,3,8-9,11-17H2,1-2,4-7H3 696.0;696.0;696.0;348.0;448.0;1244.0;796.0;448.0;348.0;1056.0;448.0;1492.0;1244.0;1044.0;448.0;1392.0;348.0;796.0;1492.0;1244.0;796.0;1492.0;696.0;1756.0;1392.0;1492.0;1244.0;1156.0;1044.0;1244.0;1056.0;348.0;1144.0;1408.0;1492.0;1244.0;1144.0;796.0;1244.0;1044.0;1492.0;1144.0;1244.0;1492.0;1044.0;1244.0;1156.0;1592.0;1044.0;1492.0;1592.0;1244.0;1156.0;1044.0;1056.0;796.0;720.0;920.0;360.0;460.0 2 41.0391:[C](=[C])[C];55.054:[C]([C])[C]=[C];57.0698:[C]([C])[C][C];69.0702:[C]([C])([C])[C]=[C];71.0852:[C]([C])([C])[C]=[C];79.0549:[C]1[C][C][C]([C])[C]1;81.0696:[C][C]C(=[C])[C][C];82.0725:[C]([C])([C])C(=[C])[C];83.0856:[C]([C])([C])C(=[C])[C];85.0665:[C][C][C][C]([C])[O];85.1014:[C]([C])([C])C(=[C])[C];91.0533:[C]1[C]=[C][C][C]([C])[C]1;93.0696:[C]([C][C]=[C])[C]([C])[C];95.0855:[C]([C][C]=[C])[C]([C])[C];96.089:[C][C]C(=[C])[C]([C])[C];97.0643:[C]([C]=[C])[C][C]([C])[O];97.1011:[C][C]C(=[C])[C]([C])[C];101.0591:[C][C][C]([C]([C])[O])[O];105.0698:[C]1[C]=[C][C]([C])[C]([C])[C]1;107.085:[C]1[C][C]([C][C])[C]([C])[C]1;109.1007:[C]([C]C(=[C])[C][C])[C][C];111.0799:[C]([C][C][O])[C]([C])[C][C];111.1176:[C]([C]C(=[C])[C][C])[C][C];113.0593:[C]([C])[C]C([C])([C][O])[O];115.0755:[C]([C])C([C])([C]([C])[O])[O];119.0851:[C]1[C]=[C][C]C([C])([C][C])[C]1;121.0996:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;123.0801:[C]1[C][C]C([C])([C][C]1[C])[O];123.1169:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;125.0602:[C]1[C][C](C([C])([C][C]1)[O])[O];125.0957:[C]1[C][C]C([C])([C][C]1[C])[O];125.1303:[C]([C]C(=[C])[C]([C])[C])[C][C];126.0621:[C]1[C][C](C([C])([C][C]1)[O])[O];133.1006:[C]1[C][C]C2([C])[C][C][C][C][C]12;135.0817:[C]1[C]=[C][C][C]([C])[C]1[C]([C])[O];135.1172:[C]1[C][C]([C]([C])[C])C([C])([C])[C]1;136.12:[C]1[C][C]([C]([C])[C])C([C])([C])[C]1;137.1337:[C]([C]C(=[C])[C]([C])[C])[C]([C])[C];145.1001:[C]1[C][C]C2([C])[C][C][C]C(=[C])[C]12;147.1168:[C]1[C][C]C2([C])[C][C][C]C(=[C])[C]12;149.0965:[C]1[C]=[C][C]([C])[C]([C])[C]1[C]([C])[O];149.1331:[C]1[C][C]C2([C])[C][C][C]C(=[C])[C]12;159.1165:[C]1[C][C]C2([C])[C][C][C]C(=[C][C])[C]12;163.1108:[C]1[C]=[C][C]([C])C([C])([C][C][C][O])[C]1;163.1471:[C]([C][C]=[C])[C]([C])[C]1[C][C][C][C]1[C];173.1319:[C]1[C][C]([C][C])C2([C])[C][C][C]C(=[C])[C]12;175.1111:[C]1[C]=[C][C]C2([C])[C][C][C]C([C])([C]12)[O];186.1367:[C]([C])[C]1C2=[C][C][C][C]([C])[C]2[C][C][C]1[C];201.1648:[C]1[C][C]C2([C])[C][C][C]3C(=[C][C][C][C]3[C])[C]12;217.158:[C]1[C]=C2[C]([C])[C]([C])[C][C][C]2[C]([C])[C]1[C]([C])[O];230.1644:[C]1[C]=C2[C]([C])[C]([C])[C][C][C]2C([C])([C][C][C][O])[C]1;255.2105:[C]1[C][C]([C]([C])[C])C2([C])[C][C][C]3C(=[C][C][C]C3([C])[C])[C]12;257.1874:[C]1[C]=C2[C]([C])[C]([C])[C][C][C]2C3([C])[C][C][C]C([C])([C]13)[O];257.2285:[C]1[C][C]([C]([C])[C])C2([C])[C][C][C]3C(=[C][C][C]C3([C])[C])[C]12;272.2071:[C]([C])[C]1C2=[C][C][C]3C([C])([C][C][C]C3([C])[O])[C]2[C][C][C]1[C];369.268:[C]([C][C]=[C])[C][C]1[C][C][C]2C3=[C][C][C]4C([C])([C][C][C](C4([C])[O])[O])[C]3[C][C]C12[C];393.3476:[C]([C]C(=[C])[C]([C])[C])[C]([C])[C]1[C][C][C]2C3=[C][C][C]4C([C])([C][C][C][C]4[C])[C]3[C][C]C12[C];395.3671:[C]([C]C(=[C])[C]([C])[C])[C]([C])[C]1[C][C][C]2C3=[C][C][C]4C([C])([C][C][C][C]4[C])[C]3[C][C]C12[C];411.3598:[C]([C]C(=[C])[C]([C])[C])[C]([C])[C]1[C][C][C]2C3=[C][C][C]4C([C])([C][C][C]C4([C])[O])[C]3[C][C]C12[C];412.3626:[C]([C]C(=[C])[C]([C])[C])[C]([C])[C]1[C][C][C]2C3=[C][C][C]4C([C])([C][C][C]C4([C])[O])[C]3[C][C]C12[C] 428.365430776 CNP0170275 C29H48O2 41.0391:[C3H4]+H+;55.054:[C4H6]+H+;57.0698:[C4H8]+H+;69.0702:[C5H9]+;71.0852:[C5H9+H]+H+;79.0549:[C6H9-2H]+;81.0696:[C6H10-H]+;82.0725:[C6H11-H]+;83.0856:[C6H11]+;85.0665:[C5H8O]+H+;85.1014:[C6H11+H]+H+;91.0533:[C7H8-H]+;93.0696:[C7H11-2H]+;95.0855:[C7H11]+;96.089:[C7H13-H]+;97.0643:[C6H8O]+H+;97.1011:[C7H13]+;101.0591:[C5H10O2-H]+;105.0698:[C8H10-H]+;107.085:[C8H13-2H]+;109.1007:[C8H14-H]+;111.0799:[C7H12O-H]+;111.1176:[C8H14]+H+;113.0593:[C6H10O2-H]+;115.0755:[C6H11O2]+;119.0851:[C9H12-H]+;121.0996:[C9H15-2H]+;123.0801:[C8H12O-H]+;123.1169:[C9H15]+;125.0602:[C7H11O2-2H]+;125.0957:[C8H12O]+H+;125.1303:[C9H17]+;126.0621:[C7H11O2-H]+;133.1006:[C10H14-H]+;135.0817:[C9H12O-H]+;135.1172:[C10H17-2H]+;136.12:[C10H17-H]+;137.1337:[C10H18-H]+;145.1001:[C11H15-2H]+;147.1168:[C11H15]+;149.0965:[C10H14O-H]+;149.1331:[C11H15+H]+H+;159.1165:[C12H17-2H]+;163.1108:[C11H16O-H]+;163.1471:[C12H19]+;173.1319:[C13H19-2H]+;175.1111:[C12H16O-H]+;186.1367:[C14H20-2H]+;201.1648:[C15H21]+;217.158:[C15H22O-H]+;230.1644:[C16H24O-2H]+;255.2105:[C19H29-2H]+;257.1874:[C18H26O-H]+;257.2285:[C19H29]+;272.2071:[C19H28O]+;369.268:[C25H38O2-H]+;393.3476:[C29H44]+H+;395.3671:[C29H44+2H]+H+;411.3598:[C29H46O]+H+;412.3626:[C29H46O+H]+H+ UHFFFAOYSA KMJSWROJGBDPMI 788.1448221041002 41.0391_122.8;55.054_129.0;57.0698_139.4;69.0702_160.3;71.0852_164.4;79.0549_174.8;81.0696_874.1;82.0725_83.3;83.0856_104.1;85.0665_87.4;85.1014_228.9;91.0533_179.0;93.0696_541.1;95.0855_999.0;96.089_91.6;97.0643_181.1;97.1011_333.0;101.0591_147.8;105.0698_707.6;107.085_582.8;109.1007_603.6;111.0799_141.5;111.1176_291.4;113.0593_89.5;115.0755_137.4;119.0851_160.3;121.0996_416.2;123.0801_135.3;123.1169_291.4;125.0602_124.9;125.0957_228.9;125.1303_131.1;126.0621_83.3;133.1006_374.6;135.0817_249.7;135.1172_312.2;136.12_145.7;137.1337_102.0;145.1001_374.6;147.1168_333.0;149.0965_204.0;149.1331_270.6;159.1165_478.7;163.1108_249.7;163.1471_208.1;173.1319_228.9;175.1111_457.9;186.1367_91.6;201.1648_118.6;217.158_95.7;230.1644_89.5;255.2105_99.9;257.1874_133.2;257.2285_93.7;272.2071_85.3;369.268_93.7;393.3476_83.3;395.3671_437.1;411.3598_520.3;412.3626_145.7 60 93 1833 1833_CNP0170275 0.9474851558945739 0.7906709953932232 InChI=1S/C29H48O2/c1-7-20(18(2)3)9-8-19(4)23-12-13-24-22-11-10-21-16-26(30)27(31)17-29(21,6)25(22)14-15-28(23,24)5/h11,19-21,23-27,30-31H,2,7-10,12-17H2,1,3-6H3 348.0;696.0;696.0;696.0;696.0;1244.0;796.0;448.0;348.0;1392.0;448.0;1244.0;796.0;448.0;1392.0;348.0;1392.0;1492.0;1244.0;1156.0;796.0;1056.0;348.0;1044.0;1144.0;1492.0;1244.0;1156.0;796.0;1244.0;1056.0;696.0;1144.0;1408.0;1492.0;1244.0;1144.0;1044.0;1244.0;1044.0;1492.0;1144.0;1244.0;1156.0;1056.0;1144.0;1244.0;1156.0;1044.0;1056.0;1244.0;1156.0;1044.0;708.0;1244.0;720.0;920.0;360.0;460.0 2 41.0391:[C](=[C])[C];55.054:C(=[C])([C])[C];57.0698:[C]([C])[C][C];69.0702:C(=[C])([C])[C][C];71.0852:[C]([C])[C][C][C];79.0549:[C]1[C][C][C]([C])[C]1;81.0696:C(=[C])([C])[C]([C])[C];82.0725:[C]([C])[C]C(=[C])[C];83.0856:[C]([C])[C]C(=[C])[C];85.0665:[C]([C][C]([C])[C])[O];85.1014:[C]([C])[C]C(=[C])[C];93.0696:[C]1[C][C]C([C])([C])[C]1;95.0855:[C]([C])[C]([C])C(=[C])[C];96.089:[C]([C])[C]([C])C(=[C])[C];97.0643:[C]([C][C][C][C][O])=[C];97.1011:[C]([C])[C]([C])C(=[C])[C];101.0591:[C]([C])[C][C]([C][O])[O];105.0698:[C]=1[C][C]([C])[C]([C])[C][C]1;107.085:[C]1[C][C]([C][C])[C]([C])[C]1;109.0642:[C]1[C][C][C]([C][C]1[C])[O];109.1007:[C]([C][C][C])[C]C(=[C])[C];111.0799:[C]1[C][C][C]([C][C]1[C])[O];111.1176:[C]([C])[C]([C][C])C(=[C])[C];113.0593:[C]1[C][C]([C]([C][C]1)[O])[O];115.0755:[C]1[C][C]([C]([C][C]1)[O])[O];119.0851:[C]=1[C][C]([C])[C]([C])[C]([C])[C]1;121.0996:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;123.0801:[C]1([C])[C][C][C]([C][C]1[C])[O];123.1169:[C]([C][C][C])[C]([C])C(=[C])[C];125.0602:[C]1([C])[C][C]([C]([C][C]1)[O])[O];125.0957:[C]1([C])[C][C][C]([C][C]1[C])[O];125.1303:[C]([C][C][C])[C]([C])C(=[C])[C];126.0621:[C]1([C])[C][C]([C]([C][C]1)[O])[O];133.1006:[C]1[C][C]C2([C])[C][C][C][C][C]12;135.0817:[C]=1[C][C]([C][C][O])[C]([C])[C][C]1;135.1172:[C]([C][C]([C])[C])[C]([C])C(=[C])[C];136.12:[C]([C][C]([C])[C])[C]([C])C(=[C])[C];137.1337:[C]([C][C]([C])[C])[C]([C])C(=[C])[C];145.1001:[C]1[C][C]C2([C])[C][C][C]C(=[C])[C]12;147.1168:[C]1[C][C]C2([C])[C][C][C]C(=[C])[C]12;149.0965:[C]=1[C][C]([C][C][O])[C]([C])[C]([C])[C]1;149.1331:[C]1[C][C]C2([C])[C][C][C]C(=[C])[C]12;159.1165:[C]([C])=C1[C]2[C][C][C]C2([C])[C][C][C]1;161.0962:[C]=1[C][C]2[C][C][C]([C]C2([C])[C][C]1)[O];163.1108:[C]=1[C][C]2[C][C][C]([C]C2([C])[C][C]1)[O];163.1471:[C]([C])=C1[C]2[C][C][C]C2([C])[C][C][C]1;173.1319:[C]1[C][C]([C][C])C2([C])[C][C][C]C(=[C])[C]12;175.1111:[C]=1[C][C]2[C][C][C]([C]C2([C])[C]([C])[C]1)[O];201.1648:[C]=1[C][C][C]([C])[C]2[C][C]C3([C])[C][C][C][C]3C12;230.1644:[C]=1[C][C]2[C][C][C]([C]C2([C])[C]3[C][C][C]([C])[C]C13)[O];255.2105:[C]=1[C][C]C([C])([C])[C]2[C][C]C3([C])[C]([C][C][C]3C12)[C]([C])[C];257.1874:[C]=1[C][C]2[C][C][C]([C]C2([C])[C]3[C][C][C]([C])[C]([C][C])C13)[O];257.2285:[C]=1[C][C]C([C])([C])[C]2[C][C]C3([C])[C]([C][C][C]3C12)[C]([C])[C];272.2071:[C]=1[C][C]2[C][C][C]([C]C2([C])[C]3[C][C]C4([C])[C][C][C][C]4C13)[O];369.268:[C]([C][C]([C])[C]C1([C])[C][C][C]2C(=[C][C][C]3[C][C]([C]([C]C32[C])[O])[O])[C]1)[C]C(=[C])[C];393.3476:[C]([C])[C]([C][C][C]([C])[C]1[C][C][C]2C3=[C][C][C]4[C][C][C][C]C4([C])[C]3[C][C]C12[C])C(=[C])[C];395.3671:[C]([C])[C]([C][C][C]([C])[C]1[C][C][C]2C3=[C][C][C]4[C][C][C][C]C4([C])[C]3[C][C]C12[C])C(=[C])[C];411.3598:[C]([C])[C]([C][C][C]([C])[C]1[C][C][C]2C3=[C][C][C]4[C][C][C]([C]C4([C])[C]3[C][C]C12[C])[O])C(=[C])[C];412.3626:[C]([C])[C]([C][C][C]([C])[C]1[C][C][C]2C3=[C][C][C]4[C][C][C]([C]C4([C])[C]3[C][C]C12[C])[O])C(=[C])[C] 428.365430776 CNP0121380 C29H48O2 41.0391:[C3H5]+;55.054:[C4H6]+H+;57.0698:[C4H8]+H+;69.0702:[C5H8]+H+;71.0852:[C5H10]+H+;79.0549:[C6H9-2H]+;81.0696:[C6H10-H]+;82.0725:[C6H11-H]+;83.0856:[C6H11]+;85.0665:[C5H8O]+H+;85.1014:[C6H11+H]+H+;93.0696:[C7H11-2H]+;95.0855:[C7H12-H]+;96.089:[C7H13-H]+;97.0643:[C6H8O]+H+;97.1011:[C7H13]+;101.0591:[C5H9O2]+;105.0698:[C8H10-H]+;107.085:[C8H13-2H]+;109.0642:[C7H10O-H]+;109.1007:[C8H14-H]+;111.0799:[C7H10O]+H+;111.1176:[C8H15]+;113.0593:[C6H9O2]+;115.0755:[C6H9O2+H]+H+;119.0851:[C9H12-H]+;121.0996:[C9H15-2H]+;123.0801:[C8H12O-H]+;123.1169:[C9H16-H]+;125.0602:[C7H11O2-2H]+;125.0957:[C8H12O]+H+;125.1303:[C9H16]+H+;126.0621:[C7H11O2-H]+;133.1006:[C10H14-H]+;135.0817:[C9H12O-H]+;135.1172:[C10H17-2H]+;136.12:[C10H17-H]+;137.1337:[C10H17]+;145.1001:[C11H15-2H]+;147.1168:[C11H15]+;149.0965:[C10H14O-H]+;149.1331:[C11H15+H]+H+;159.1165:[C12H17-2H]+;161.0962:[C11H14O-H]+;163.1108:[C11H14O]+H+;163.1471:[C12H17+H]+H+;173.1319:[C13H19-2H]+;175.1111:[C12H16O-H]+;201.1648:[C15H21]+;230.1644:[C16H22O]+;255.2105:[C19H29-2H]+;257.1874:[C18H26O-H]+;257.2285:[C19H29]+;272.2071:[C19H27O]+H+;369.268:[C25H39O2-2H]+;393.3476:[C29H44]+H+;395.3671:[C29H44+2H]+H+;411.3598:[C29H46O]+H+;412.3626:[C29H46O+H]+H+ UHFFFAOYSA XXQNDEKYICWQBG 781.1920886362252 41.0391_122.8;55.054_129.0;57.0698_139.4;69.0702_160.3;71.0852_164.4;79.0549_174.8;81.0696_874.1;82.0725_83.3;83.0856_104.1;85.0665_87.4;85.1014_228.9;93.0696_541.1;95.0855_999.0;96.089_91.6;97.0643_181.1;97.1011_333.0;101.0591_147.8;105.0698_707.6;107.085_582.8;109.0642_95.7;109.1007_603.6;111.0799_141.5;111.1176_291.4;113.0593_89.5;115.0755_137.4;119.0851_160.3;121.0996_416.2;123.0801_135.3;123.1169_291.4;125.0602_124.9;125.0957_228.9;125.1303_131.1;126.0621_83.3;133.1006_374.6;135.0817_249.7;135.1172_312.2;136.12_145.7;137.1337_102.0;145.1001_374.6;147.1168_333.0;149.0965_204.0;149.1331_270.6;159.1165_478.7;161.0962_116.5;163.1108_249.7;163.1471_208.1;173.1319_228.9;175.1111_457.9;201.1648_118.6;230.1644_89.5;255.2105_99.9;257.1874_133.2;257.2285_93.7;272.2071_85.3;369.268_93.7;393.3476_83.3;395.3671_437.1;411.3598_520.3;412.3626_145.7 59 93 1833 1833_CNP0121380 0.960768246279036 0.7888831705809397 InChI=1S/C29H48O2/c1-24(2)13-7-14-25(3)21(24)12-16-26(4)22(25)8-9-23-27(26,5)15-10-20-19-11-17-29(20,23)18-31-28(19,6)30/h19-23,30H,7-18H2,1-6H3 796.0;796.0;696.0;796.0;696.0;1492.0;1392.0;796.0;1404.0;696.0;1492.0;1392.0;1504.0;1392.0;1392.0;1244.0;1044.0;1504.0;1144.0;1492.0;1392.0;1156.0;1244.0;1056.0;796.0;1044.0;1256.0;696.0;1044.0;1492.0;1156.0;1244.0;1144.0;796.0;1492.0;1156.0;1392.0;1504.0;1392.0;1492.0;1156.0;1604.0;1156.0;1244.0;1056.0;1244.0;1280.0;1080.0;360.0;460.0;720.0;820.0 2 41.0391:[C]([C])[C];55.054:[C]([C])([C])[C];57.0698:[C]([C])([C])[C];69.0702:[C]([C])[C]([C])[C];71.0852:[C]([C])[C]([C])[C];81.0696:[C]([C])[C]([C])[C][C];82.0725:[C]([C])[C]([C])[C][C];83.0856:[C]([C][C])[C]([C])[C];85.0665:[C][C][C][C]([C])[O];85.1014:[C]([C][C])[C]([C])[C];95.0855:[C][C][C][C]([C])[C][C];96.089:[C][C][C][C]([C])[C][C];97.0643:[C]([C])([C][C])[C]([C])[O];97.1011:[C][C][C]C([C])([C])[C];101.0591:[C]([C])C([C])([O])O[C];107.085:[C]1[C][C][C]([C])[C][C]1[C];109.1007:[C]1[C][C][C]([C])[C][C]1[C];111.0799:[C][C][C]([C][C])[C]([C])[O];111.1176:[C]1[C][C][C]([C])[C][C]1[C];113.0593:[C]([C])[C]C([C])([O])O[C];115.0755:[C][C][C]C([C])([O])O[C];121.064:[C]1[C][C]2[C][C]1[C]O[C]2[C];121.0996:[C]1[C][C][C]([C])[C]([C])[C]1[C];123.0801:[C]1[C][C]2[C][C]1[C]O[C]2[C];123.1169:[C]1[C][C][C]([C])[C]C1([C])[C];125.0602:[C]1[C][C]2[C][C]1[C]O[C]2[O];125.0957:[C]1[C][C]2[C][C]1[C]O[C]2[C];125.1303:[C]1[C][C][C]([C])[C]C1([C])[C];126.0621:[C]1[C][C]2[C][C]1[C]O[C]2[O];133.1006:[C]1[C][C]2[C][C][C][C]2[C][C]1[C];135.0817:[C]1[C][C]2[C]([C])[C]1[C]O[C]2[C];135.1172:[C]1[C][C][C]([C])[C]([C][C])[C]1[C];136.12:[C]1[C][C][C]([C])[C]([C][C])[C]1[C];137.1337:[C]1[C][C][C]([C])[C]([C])C1([C])[C];147.1168:[C]1[C][C]2[C][C][C][C]2[C]([C])[C]1[C];149.0965:[C][C][C]1[C]2[C][C][C]1[C]O[C]2[C];149.1331:[C]1[C][C]2[C][C][C][C]2[C]([C])[C]1[C];163.1108:[C]1[C][C]2[C][C][C]C2([C][O])[C][C]1[C];163.1471:[C]([C])[C]1[C]([C])[C][C][C]2[C][C][C][C]21;201.1648:[C]1[C][C][C]([C])C2([C])[C][C][C]3[C][C][C][C]3[C]12;217.158:[C]([C])[C]1[C]([C])[C][C][C]2[C]3[C][C]C21[C]O[C]3[C];230.1644:[C]1[C][C][C]([C])C2([C])[C][C][C]3[C][C][C]C3([C][O])[C]12;257.1874:[C]1[C][C][C]([C])C2([C])[C][C][C]3[C]4[C][C]C3([C]O[C]4[C])[C]12;257.2285:[C]1[C][C]2C3([C])[C][C][C][C]([C])[C]3[C][C]C2([C])C([C])([C])[C]1;272.2071:[C]1[C][C]C([C])([C])C2([C])[C][C][C]3[C]4[C][C]C3([C]O[C]4[C])[C]12;369.268:[C]1[C][C]2[C]([C])[C]([C][C]C2([C])C3([C])[C][C][C]4[C]5[C][C]C4([C]OC5([C])[O])[C]13)[C][C];393.3476:[C]1[C][C]2C3([C])[C][C][C]C([C])([C])[C]3[C][C]C2([C])C4([C])[C][C][C]5[C]([C][C]C5([C])[C]14)[C][C];395.3671:[C]1[C][C]2C3([C])[C][C][C]C([C])([C])[C]3[C][C]C2([C])C4([C])[C][C][C]5[C]([C][C]C5([C])[C]14)[C][C];411.3598:[C]1[C][C]2C3([C])[C][C][C]C([C])([C])[C]3[C][C]C2([C])C4([C])[C][C][C]5[C]6[C][C]C5([C]O[C]6[C])[C]14;412.3626:[C]1[C][C]2C3([C])[C][C][C]C([C])([C])[C]3[C][C]C2([C])C4([C])[C][C][C]5[C]6[C][C]C5([C]O[C]6[C])[C]14;413.375:[C]1[C][C]2C3([C])[C][C][C]C([C])([C])[C]3[C][C]C2([C])C4([C])[C][C][C]5[C]([C][C]C5([C])[C]14)[C]([C])[O];414.3731:[C]1[C][C]2C3([C])[C][C][C]C([C])([C])[C]3[C][C]C2([C])C4([C])[C][C][C]5[C]([C][C]C5([C])[C]14)[C]([C])[O] 428.365430776 CNP0321526 C29H48O2 41.0391:[C3H6-H]+;55.054:[C4H8-H]+;57.0698:[C4H8]+H+;69.0702:[C5H10-H]+;71.0852:[C5H10]+H+;81.0696:[C6H10-H]+;82.0725:[C6H10]+;83.0856:[C6H12-H]+;85.0665:[C5H9O]+;85.1014:[C6H12]+H+;95.0855:[C7H12-H]+;96.089:[C7H12]+;97.0643:[C6H10O-H]+;97.1011:[C7H13]+;101.0591:[C5H9O2]+;107.085:[C8H13-2H]+;109.1007:[C8H13]+;111.0799:[C7H12O-H]+;111.1176:[C8H13+H]+H+;113.0593:[C6H10O2-H]+;115.0755:[C6H11O2]+;121.064:[C8H10O-H]+;121.0996:[C9H15-2H]+;123.0801:[C8H10O]+H+;123.1169:[C9H16-H]+;125.0602:[C7H9O2]+;125.0957:[C8H10O+2H]+H+;125.1303:[C9H16]+H+;126.0621:[C7H9O2]+H+;133.1006:[C10H14-H]+;135.0817:[C9H12O-H]+;135.1172:[C10H17-2H]+;136.12:[C10H17-H]+;137.1337:[C10H18-H]+;147.1168:[C11H16-H]+;149.0965:[C10H14O-H]+;149.1331:[C11H16]+H+;163.1108:[C11H16O-H]+;163.1471:[C12H18]+H+;201.1648:[C15H22-H]+;217.158:[C15H22O-H]+;230.1644:[C16H24O-2H]+;257.1874:[C18H26O-H]+;257.2285:[C19H31-2H]+;272.2071:[C19H28O]+;369.268:[C25H39O2-2H]+;393.3476:[C29H47-2H]+;395.3671:[C29H47]+;411.3598:[C29H46O]+H+;412.3626:[C29H46O+H]+H+;413.375:[C29H48O]+H+;414.3731:[C29H48O+H]+H+ UHFFFAOYSA IYQQDCQCRWKPQB 779.4256970430584 41.0391_122.8;55.054_129.0;57.0698_139.4;69.0702_160.3;71.0852_164.4;81.0696_874.1;82.0725_83.3;83.0856_104.1;85.0665_87.4;85.1014_228.9;95.0855_999.0;96.089_91.6;97.0643_181.1;97.1011_333.0;101.0591_147.8;107.085_582.8;109.1007_603.6;111.0799_141.5;111.1176_291.4;113.0593_89.5;115.0755_137.4;121.064_179.0;121.0996_416.2;123.0801_135.3;123.1169_291.4;125.0602_124.9;125.0957_228.9;125.1303_131.1;126.0621_83.3;133.1006_374.6;135.0817_249.7;135.1172_312.2;136.12_145.7;137.1337_102.0;147.1168_333.0;149.0965_204.0;149.1331_270.6;163.1108_249.7;163.1471_208.1;201.1648_118.6;217.158_95.7;230.1644_89.5;257.1874_133.2;257.2285_93.7;272.2071_85.3;369.268_93.7;393.3476_83.3;395.3671_437.1;411.3598_520.3;412.3626_145.7;413.375_312.2;414.3731_102.0 52 93 1833 1833_CNP0321526 0.6791060150839408 0.7862902051215005 InChI=1S/C29H48O2/c1-19(2)8-7-9-20(3)22-11-12-23-21-10-13-25-28(5,24(21)14-16-27(22,23)4)17-15-26(31)29(25,6)18-30/h8,20,22-23,25-26,30-31H,7,9-18H2,1-6H3 696.0;348.0;448.0;348.0;448.0;1244.0;1044.0;448.0;348.0;1044.0;448.0;1492.0;1244.0;796.0;696.0;1156.0;696.0;796.0;1492.0;1244.0;1044.0;1492.0;348.0;796.0;1492.0;1244.0;1144.0;796.0;1044.0;696.0;1244.0;1044.0;1144.0;1144.0;796.0;1244.0;1044.0;1492.0;1144.0;1244.0;1492.0;1144.0;1244.0;1144.0;1592.0;1044.0;1156.0;1592.0;1244.0;1144.0;796.0;1044.0;1160.0;720.0;920.0;360.0;460.0 2 41.0391:[C]([C])=[C];55.054:C([C])([C])=[C];57.0698:C([C])([C])=[C];69.0702:[C]([C])=C([C])[C];71.0852:[C]([C])=C([C])[C];79.0549:[C]1[C][C][C]([C])[C]1;81.0696:[C]1[C][C][C]([C])[C]1;82.0725:[C]([C][C])=C([C])[C];83.0856:[C]([C][C])=C([C])[C];85.0665:[C][C][C]([C][C])[O];85.1014:[C]([C][C])=C([C])[C];91.0533:[C]1[C][C]=[C][C]([C])[C]1;93.0696:[C]1[C][C]C([C])([C])[C]1;95.0855:[C]([C][C][C][C])=[C][C];96.089:[C]([C][C][C][C])=[C][C];97.0643:[C][C][C]([C]([C])[C])[O];97.1011:[C]([C][C][C][C])=[C][C];101.0591:[C]([C])([C]([C])[C][O])[O];105.0698:[C]1[C][C]=C([C])[C]([C])[C]1;107.085:[C]([C][C][C]([C])[C])=[C][C];109.1007:[C]([C][C][C]([C])[C])=[C][C];111.0799:[C]([C][C][O])[C]([C])[C][C];111.1176:[C]([C][C][C][C])=C([C])[C];115.0755:[C][C][C]([C]([C])[C][O])[O];119.0851:[C]1[C][C]=[C]C([C])([C][C])[C]1;121.0996:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;123.0801:[C]1[C][C]([C]([C])[C][C]1[C])[O];123.1169:[C]([C][C][C]([C])[C])=C([C])[C];125.0957:[C]1[C][C]([C]([C])[C][C]1[C])[O];125.1303:[C]([C][C][C]([C])[C])=C([C])[C];131.0854:[C]1[C][C]C2([C])[C][C][C]=[C][C]12;133.1006:[C]1[C][C]C2([C])[C][C][C]=[C][C]12;135.1172:[C]1[C][C]C2([C])[C][C][C]=[C][C]12;136.12:[C]([C])[C]([C])[C]1[C][C][C][C]1[C];137.1337:[C]([C][C][C]([C])[C][C])=C([C])[C];145.1001:[C]1[C][C]C2([C])[C][C][C]=C([C])[C]12;147.1168:[C]1[C][C]C2([C])[C][C][C]=C([C])[C]12;149.0965:[C]1[C][C]=[C][C]([C])[C]1[C]([C])[C][O];149.1331:[C]1[C][C]C2([C])[C][C][C]=C([C])[C]12;159.1165:[C]1[C][C]([C][C])C2([C])[C][C][C]=[C][C]12;163.1108:[C]1[C][C]=C([C])[C]([C])[C]1[C]([C])[C][O];163.1471:[C]1[C][C]([C][C])C2([C])[C][C][C]=[C][C]12;173.1319:[C]1[C][C]([C]([C])[C])C2([C])[C][C][C]=[C][C]12;175.1111:[C]1[C][C]=[C]C2([C])[C][C][C]([C]([C])[C]12)[O];186.1367:[C]([C])[C]1C=2[C][C][C][C]([C])C2[C][C][C]1[C];201.1648:[C]1[C][C]C2([C])[C][C]C3=C([C][C][C][C]3[C])[C]12;217.158:[C]1[C][C]=C([C][C])C2([C])[C][C][C](C([C])([C])[C]12)[O];230.1644:[C]1[C]C=2[C]([C])[C]([C])[C][C]C2[C]([C])[C]1[C]([C])[C][O];255.2105:[C]([C])[C]([C])[C]1[C][C][C]2C=3[C][C][C][C]([C])C3[C][C]C12[C];257.1874:[C]1[C]C=2[C]([C])[C]([C])[C][C]C2C3([C])[C][C][C]([C]([C])[C]13)[O];257.2285:[C]([C][C][C]([C])[C]1[C][C][C]2C([C])=[C][C][C]C12[C])=C([C])[C];272.2071:[C]([C])[C]1C=2[C][C][C]3C([C])([C][C][C]([C]3[C])[O])C2[C][C][C]1[C];369.268:[C][C][C][C][C]1[C][C][C]2C=3[C][C][C]4C([C])([C][C][C](C4([C])[C][O])[O])C3[C][C]C12[C];393.3476:[C]([C][C][C]([C])[C]1[C][C][C]2C=3[C][C][C]4C([C])([C][C][C]C4([C])[C])C3[C][C]C12[C])=C([C])[C];395.3671:[C]([C][C][C]([C])[C]1[C][C][C]2C=3[C][C][C]4C([C])([C][C][C]C4([C])[C])C3[C][C]C12[C])=C([C])[C];411.3598:[C]([C][C][C]([C])[C]1[C][C][C]2C=3[C][C][C]4C([C])([C][C][C](C4([C])[C])[O])C3[C][C]C12[C])=C([C])[C];412.3626:[C]([C][C][C]([C])[C]1[C][C][C]2C=3[C][C][C]4C([C])([C][C][C](C4([C])[C])[O])C3[C][C]C12[C])=C([C])[C] 428.365430776 CNP0034138 C29H48O2 41.0391:[C3H4]+H+;55.054:[C4H7]+;57.0698:[C4H7+H]+H+;69.0702:[C5H9]+;71.0852:[C5H9+H]+H+;79.0549:[C6H9-2H]+;81.0696:[C6H9]+;82.0725:[C6H11-H]+;83.0856:[C6H11]+;85.0665:[C5H8O]+H+;85.1014:[C6H11+H]+H+;91.0533:[C7H8-H]+;93.0696:[C7H11-2H]+;95.0855:[C7H12-H]+;96.089:[C7H12]+;97.0643:[C6H10O-H]+;97.1011:[C7H12]+H+;101.0591:[C5H10O2-H]+;105.0698:[C8H10-H]+;107.085:[C8H13-2H]+;109.1007:[C8H13]+;111.0799:[C7H12O-H]+;111.1176:[C8H15]+;115.0755:[C6H12O2-H]+;119.0851:[C9H12-H]+;121.0996:[C9H15-2H]+;123.0801:[C8H12O-H]+;123.1169:[C9H16-H]+;125.0957:[C8H12O]+H+;125.1303:[C9H16]+H+;131.0854:[C10H13-2H]+;133.1006:[C10H13]+;135.1172:[C10H13+H]+H+;136.12:[C10H17-H]+;137.1337:[C10H18-H]+;145.1001:[C11H15-2H]+;147.1168:[C11H15]+;149.0965:[C10H14O-H]+;149.1331:[C11H15+H]+H+;159.1165:[C12H17-2H]+;163.1108:[C11H16O-H]+;163.1471:[C12H17+H]+H+;173.1319:[C13H19-2H]+;175.1111:[C12H16O-H]+;186.1367:[C14H20-2H]+;201.1648:[C15H21]+;217.158:[C15H22O-H]+;230.1644:[C16H24O-2H]+;255.2105:[C19H29-2H]+;257.1874:[C18H26O-H]+;257.2285:[C19H30-H]+;272.2071:[C19H28O]+;369.268:[C25H39O2-2H]+;393.3476:[C29H44]+H+;395.3671:[C29H44+2H]+H+;411.3598:[C29H46O]+H+;412.3626:[C29H46O+H]+H+ UHFFFAOYSA LEUVIESGHNFBEK 776.8638171779528 41.0391_122.8;55.054_129.0;57.0698_139.4;69.0702_160.3;71.0852_164.4;79.0549_174.8;81.0696_874.1;82.0725_83.3;83.0856_104.1;85.0665_87.4;85.1014_228.9;91.0533_179.0;93.0696_541.1;95.0855_999.0;96.089_91.6;97.0643_181.1;97.1011_333.0;101.0591_147.8;105.0698_707.6;107.085_582.8;109.1007_603.6;111.0799_141.5;111.1176_291.4;115.0755_137.4;119.0851_160.3;121.0996_416.2;123.0801_135.3;123.1169_291.4;125.0957_228.9;125.1303_131.1;131.0854_228.9;133.1006_374.6;135.1172_312.2;136.12_145.7;137.1337_102.0;145.1001_374.6;147.1168_333.0;149.0965_204.0;149.1331_270.6;159.1165_478.7;163.1108_249.7;163.1471_208.1;173.1319_228.9;175.1111_457.9;186.1367_91.6;201.1648_118.6;217.158_95.7;230.1644_89.5;255.2105_99.9;257.1874_133.2;257.2285_93.7;272.2071_85.3;369.268_93.7;393.3476_83.3;395.3671_437.1;411.3598_520.3;412.3626_145.7 57 93 1833 1833_CNP0034138 0.9477412069434569 0.7835290934649336 InChI=1S/C29H48O2/c1-18(2)19-9-15-29(17-30)16-10-21-20(25(19)29)7-8-23-27(21,5)13-11-22-26(3,4)24(31)12-14-28(22,23)6/h19-25,30-31H,1,7-17H2,2-6H3 348.0;696.0;1256.0;696.0;1256.0;1492.0;796.0;696.0;696.0;796.0;1256.0;1492.0;1392.0;1392.0;1044.0;1392.0;1144.0;1044.0;1244.0;1244.0;1044.0;1392.0;1144.0;1244.0;1044.0;1044.0;1056.0;1044.0;1256.0;1144.0;1244.0;1044.0;1056.0;1056.0;1156.0;1244.0;1056.0;1144.0;1244.0;1244.0;1144.0;1244.0;1244.0;1156.0;1244.0;1592.0;1144.0;1244.0;1044.0;1144.0;1244.0;1244.0;720.0;920.0;360.0;460.0 2 41.0391:[C](=[C])[C];55.054:C(=[C])([C])[C];57.0698:[C]([C])([C])[C];69.0702:C(=[C])([C])[C][C];71.0852:[C]([C])[C]([C])[C];79.0549:C(=[C])([C])[C][C][C];81.0696:[C][C][C]C(=[C])[C];82.0725:[C][C][C]C(=[C])[C];83.0856:[C][C][C]C(=[C])[C];85.0665:[C]([C])([C]([C])[C])[O];85.1014:[C][C][C][C]([C])[C];93.0696:C(=[C])([C])[C][C][C][C];95.0855:C(=[C])([C])[C][C][C][C];96.089:[C][C][C](C(=[C])[C])[C];97.0643:[C]1[C][C][C][C]1[C][O];97.1011:[C]([C])[C][C]([C])[C][C];105.0698:[C]1[C][C](C(=[C])[C])[C][C]1;107.085:[C]1[C][C](C(=[C])[C])[C][C]1;109.0642:[C]1[C][C][C]C1([C])[C][O];109.1007:[C]1[C][C](C(=[C])[C])[C][C]1;111.0799:[C]1[C][C][C]C1([C])[C][O];111.1176:[C]([C][C][C]([C])[C])[C][C];119.0851:[C]1[C][C](C(=[C])[C])[C][C]1[C];121.064:[C]1[C][C]([C]=[C])[C][C]1[C][O];121.0996:[C]1[C][C](C(=[C])[C])[C][C]1[C];123.0801:[C]1[C][C]([C]=[C])[C][C]1[C][O];123.1169:[C]1[C][C]C([C])([C])[C][C]1[C];125.0957:[C]1[C][C][C]C1([C][C])[C][O];125.1303:[C]1[C][C]C([C])([C])[C][C]1[C];133.1006:[C]1[C][C](C(=[C])[C])[C][C]1[C][C];135.0817:[C]1[C][C]([C]=[C])[C]C1([C])[C][O];135.1172:[C]1[C][C](C(=[C])[C])[C][C]1[C][C];136.12:[C]1[C][C]C([C])([C])[C]([C])[C]1[C];137.1337:[C]1[C][C]C([C])([C])[C]([C])[C]1[C];147.1168:[C]1[C][C](C(=[C])[C])[C]C1([C][C])[C];149.0965:[C]1[C][C]([C]=[C])[C]C1([C][C])[C][O];149.1331:[C]1[C][C](C(=[C])[C])[C]C1([C][C])[C];159.1165:[C]1[C][C](C(=[C])[C])[C]2[C][C][C][C][C]12;163.1108:[C]1[C][C][C]2[C]([C])[C][C][C]C12[C][O];163.1471:[C]1[C][C](C(=[C])[C])[C]2[C][C][C][C][C]12;173.1319:[C]1[C][C](C(=[C])[C])[C]2[C]([C])[C][C][C][C]12;175.1111:[C]1[C][C]([C]=[C])[C]2[C][C][C][C]C12[C][O];186.1367:[C][C][C]1[C][C][C][C]2[C][C][C](C(=[C])[C])[C]12;201.1648:[C][C][C]1[C][C][C]C2([C][C][C](C(=[C])[C])[C]12)[C];217.158:[C]1[C][C]2[C]([C][C]C3([C][C][C][C]23)[C][O])[C]([C])[C]1;230.1644:[C]1[C][C](C(=[C])[C])[C]2[C][C]([C][C]C12[C][O])[C]([C])[C];255.2105:[C]1[C][C]2[C]([C][C][C]3[C][C][C](C(=[C])[C])[C]23)C([C])([C][C])[C]1;257.1874:[C]1[C][C]2[C]([C][C]C3([C][C][C]([C]=[C])[C]23)[C][O])C([C])([C])[C]1;257.2285:[C]1[C][C]2[C]([C][C][C]3[C][C][C](C(=[C])[C])[C]23)C([C])([C][C])[C]1;272.2071:[C]1[C][C]2[C]([C][C]C3([C][C][C]([C]=[C])[C]23)[C][O])C([C])([C][C])[C]1;351.2578:[C]1[C][C]2[C]([C][C][C]3[C][C][C](C(=[C])[C])[C]23)C4([C])[C][C][C]C([C])([C][C][C][O])[C]14;369.268:[C]1[C][C]2[C]([C][C]C3([C][C][C]([C]=[C])[C]23)[C][O])C4([C])[C][C][C]C([C])([C][C][C][O])[C]14;393.3476:[C]1[C][C]2[C]([C][C]C3([C][C][C](C(=[C])[C])[C]23)[C])C4([C])[C][C][C]5C([C])([C])[C][C][C]C5([C])[C]14;395.3671:[C]1[C][C]2[C]([C][C]C3([C][C][C](C(=[C])[C])[C]23)[C])C4([C])[C][C][C]5C([C])([C])[C][C][C]C5([C])[C]14;411.3598:[C]1[C][C]2[C]([C][C]C3([C][C][C](C(=[C])[C])[C]23)[C])C4([C])[C][C][C]5C([C])([C])[C]([C][C]C5([C])[C]14)[O];412.3626:[C]1[C][C]2[C]([C][C]C3([C][C][C](C(=[C])[C])[C]23)[C])C4([C])[C][C][C]5C([C])([C])[C]([C][C]C5([C])[C]14)[O] 428.365430776 CNP0203205 C29H48O2 41.0391:[C3H5]+;55.054:[C4H6]+H+;57.0698:[C4H6+2H]+H+;69.0702:[C5H8]+H+;71.0852:[C5H8+2H]+H+;79.0549:[C6H8-H]+;81.0696:[C6H10-H]+;82.0725:[C6H10]+;83.0856:[C6H10]+H+;85.0665:[C5H10O-H]+;85.1014:[C6H10+2H]+H+;93.0696:[C7H10-H]+;95.0855:[C7H10]+H+;96.089:[C7H11]+H+;97.0643:[C6H9O]+;97.1011:[C7H12]+H+;105.0698:[C8H10-H]+;107.085:[C8H10]+H+;109.0642:[C7H11O-2H]+;109.1007:[C8H10+2H]+H+;111.0799:[C7H11O]+;111.1176:[C8H14]+H+;119.0851:[C9H12-H]+;121.064:[C8H11O-2H]+;121.0996:[C9H12]+H+;123.0801:[C8H11O]+;123.1169:[C9H14]+H+;125.0957:[C8H13O]+;125.1303:[C9H14+2H]+H+;133.1006:[C10H14-H]+;135.0817:[C9H13O-2H]+;135.1172:[C10H14]+H+;136.12:[C10H16]+;137.1337:[C10H16]+H+;147.1168:[C11H16-H]+;149.0965:[C10H15O-2H]+;149.1331:[C11H16]+H+;159.1165:[C12H16-H]+;163.1108:[C11H17O-2H]+;163.1471:[C12H16+2H]+H+;173.1319:[C13H18-H]+;175.1111:[C12H17O-2H]+;186.1367:[C14H20-2H]+;201.1648:[C15H22-H]+;217.158:[C15H23O-2H]+;230.1644:[C16H24O-2H]+;255.2105:[C19H28-H]+;257.1874:[C18H27O-2H]+;257.2285:[C19H28]+H+;272.2071:[C19H29O-H]+;351.2578:[C25H37O-2H]+;369.268:[C25H39O2-2H]+;393.3476:[C29H44]+H+;395.3671:[C29H44+2H]+H+;411.3598:[C29H46O]+H+;412.3626:[C29H46O+H]+H+ UHFFFAOYSA AQOALUOHVMNDSI 774.1358069252451 41.0391_122.8;55.054_129.0;57.0698_139.4;69.0702_160.3;71.0852_164.4;79.0549_174.8;81.0696_874.1;82.0725_83.3;83.0856_104.1;85.0665_87.4;85.1014_228.9;93.0696_541.1;95.0855_999.0;96.089_91.6;97.0643_181.1;97.1011_333.0;105.0698_707.6;107.085_582.8;109.0642_95.7;109.1007_603.6;111.0799_141.5;111.1176_291.4;119.0851_160.3;121.064_179.0;121.0996_416.2;123.0801_135.3;123.1169_291.4;125.0957_228.9;125.1303_131.1;133.1006_374.6;135.0817_249.7;135.1172_312.2;136.12_145.7;137.1337_102.0;147.1168_333.0;149.0965_204.0;149.1331_270.6;159.1165_478.7;163.1108_249.7;163.1471_208.1;173.1319_228.9;175.1111_457.9;186.1367_91.6;201.1648_118.6;217.158_95.7;230.1644_89.5;255.2105_99.9;257.1874_133.2;257.2285_93.7;272.2071_85.3;351.2578_124.9;369.268_93.7;393.3476_83.3;395.3671_437.1;411.3598_520.3;412.3626_145.7 56 93 1833 1833_CNP0203205 0.8197699411718959 0.7800209683139074 InChI=1S/C29H48O2/c1-18(30)19-10-14-26(4)20(19)11-16-28(6)22(26)8-9-23-27(5)15-13-24(31)25(2,3)21(27)12-17-29(23,28)7/h19-24,31H,8-17H2,1-7H3 796.0;1056.0;1256.0;1056.0;1256.0;1244.0;1044.0;1044.0;1056.0;696.0;1256.0;1244.0;1044.0;1044.0;1392.0;1144.0;1244.0;1244.0;1044.0;1044.0;1144.0;1144.0;1244.0;1156.0;796.0;1056.0;696.0;1256.0;1244.0;1156.0;1056.0;1056.0;1244.0;1044.0;1592.0;1044.0;1244.0;1592.0;1592.0;1244.0;1156.0;1144.0;1244.0;1203.0;1103.0;360.0;460.0;743.0;843.0 2 41.0391:[C]([C])[C];55.054:[C]([C])([C])[C];57.0698:[C]([C])([C])[C];69.0702:[C]([C])[C]([C])[C];71.0852:[C]([C])[C]([C])[C];79.0549:[C]1[C][C][C][C]1[C];81.0696:[C]1[C][C][C][C]1[C];82.0725:[C]1[C][C][C][C]1[C];83.0856:[C][C][C][C]([C])[C];85.0665:[C][C][C]C([C])=O;85.1014:[C][C][C][C]([C])[C];93.0696:[C]1[C][C][C]([C])[C]1[C];95.0855:[C]1[C][C][C]([C])[C]1[C];96.089:[C]1[C][C][C]([C])[C]1[C];97.0643:C([C])([C]([C])[C][C])=O;97.1011:[C]1[C][C][C]([C])[C]1[C];107.0494:[C]1[C][C]([C]=O)[C][C]1[C];107.085:[C]1[C][C][C]([C][C])[C]1[C];109.0642:[C]1[C][C]([C]=O)[C][C]1[C];109.1007:[C]1[C][C][C]([C][C])[C]1[C];111.0799:[C]1[C][C]([C]=O)[C][C]1[C];111.1176:[C]1[C][C][C]([C][C])[C]1[C];121.064:[C]1[C][C]([C]=O)[C]([C])[C]1[C];121.0996:[C]1[C][C]C([C])([C])[C][C]1[C];123.0801:[C]1[C][C](C([C])=O)[C][C]1[C];123.1169:[C]1[C][C]C([C])([C])[C][C]1[C];125.0957:[C]1[C][C](C([C])=O)[C][C]1[C];125.1303:[C]1[C][C]C([C])([C])[C][C]1[C];135.0817:[C]1[C][C]([C]=O)[C]([C][C])[C]1[C];135.1172:[C]1[C][C]C([C])([C])[C]([C])[C]1[C];136.12:[C]1[C][C]C([C])([C])[C]([C])[C]1[C];137.1337:[C]1[C][C]C([C])([C])[C]([C])[C]1[C];147.1168:[C]1[C][C][C]2[C][C][C]([C])[C]C12[C];149.1331:[C]1[C][C][C]2[C][C][C]([C])[C]C12[C];163.1108:[C]1[C][C](C([C])=O)[C]([C][C])C1([C])[C];163.1471:[C]1[C][C][C]2[C][C][C]([C])[C]([C])C12[C];175.1111:[C]1[C][C]([C]=O)[C]2[C][C][C]([C])[C]C12[C];217.158:[C]1[C][C](C([C])=O)[C]2[C][C]C([C])([C]C12[C])[C][C];230.1644:[C]1[C][C]2[C]([C])[C]([C][C]C2([C])[C]([C])[C]1)[C]C([C])=O;257.1874:[C]1[C][C]2C3([C])[C][C][C]([C]=O)[C]3[C][C]C2([C])C([C])([C])[C]1;257.2285:[C]1[C][C][C]([C])C2([C])[C][C][C]3C([C])([C])[C][C][C]C3([C])[C]12;272.2071:[C]1[C][C]2C3([C])[C][C][C]([C]=O)[C]3[C][C]C2([C])C([C])([C][C])[C]1;369.268:[C]1[C][C]2C3([C])[C][C][C]([C]=O)[C]3[C][C]C2([C])C4([C])[C][C][C]C([C])([C][C][C][O])[C]14;393.3476:[C]1[C][C]2C3([C])[C][C][C]([C][C])[C]3[C][C]C2([C])C4([C])[C][C][C]5C([C])([C])[C][C][C]C5([C])[C]14;395.3671:[C]1[C][C]2C3([C])[C][C][C]([C][C])[C]3[C][C]C2([C])C4([C])[C][C][C]5C([C])([C])[C][C][C]C5([C])[C]14;411.3598:[C]1[C][C]2C3([C])[C][C][C](C([C])=O)[C]3[C][C]C2([C])C4([C])[C][C][C]5C([C])([C])[C][C][C]C5([C])[C]14;412.3626:[C]1[C][C]2C3([C])[C][C][C](C([C])=O)[C]3[C][C]C2([C])C4([C])[C][C][C]5C([C])([C])[C][C][C]C5([C])[C]14;413.375:[C]1[C][C]2C3([C])[C][C][C]([C][C])[C]3[C][C]C2([C])C4([C])[C][C][C]5C([C])([C])[C]([C][C]C5([C])[C]14)[O];414.3731:[C]1[C][C]2C3([C])[C][C][C]([C][C])[C]3[C][C]C2([C])C4([C])[C][C][C]5C([C])([C])[C]([C][C]C5([C])[C]14)[O] 428.365430776 CNP0157138 C29H48O2 41.0391:[C3H6-H]+;55.054:[C4H6]+H+;57.0698:[C4H6+2H]+H+;69.0702:[C5H8]+H+;71.0852:[C5H8+2H]+H+;79.0549:[C6H9-2H]+;81.0696:[C6H9]+;82.0725:[C6H9]+H+;83.0856:[C6H10]+H+;85.0665:[C5H8O]+H+;85.1014:[C6H10+2H]+H+;93.0696:[C7H11-2H]+;95.0855:[C7H11]+;96.089:[C7H11]+H+;97.0643:[C6H9O]+;97.1011:[C7H11+H]+H+;107.0494:[C7H9O-2H]+;107.085:[C8H13-2H]+;109.0642:[C7H9O]+;109.1007:[C8H13]+;111.0799:[C7H9O+H]+H+;111.1176:[C8H13+H]+H+;121.064:[C8H11O-2H]+;121.0996:[C9H14-H]+;123.0801:[C8H12O-H]+;123.1169:[C9H14]+H+;125.0957:[C8H12O]+H+;125.1303:[C9H14+2H]+H+;135.0817:[C9H13O-2H]+;135.1172:[C10H16-H]+;136.12:[C10H16]+;137.1337:[C10H16]+H+;147.1168:[C11H17-2H]+;149.1331:[C11H17]+;163.1108:[C11H17O-2H]+;163.1471:[C12H19]+;175.1111:[C12H17O-2H]+;217.158:[C15H23O-2H]+;230.1644:[C16H24O-2H]+;257.1874:[C18H27O-2H]+;257.2285:[C19H30-H]+;272.2071:[C19H29O-H]+;369.268:[C25H39O2-2H]+;393.3476:[C29H46-H]+;395.3671:[C29H46]+H+;411.3598:[C29H46O]+H+;412.3626:[C29H46O+H]+H+;413.375:[C29H48O]+H+;414.3731:[C29H48O+H]+H+ UHFFFAOYSA REDNULFHHACMQC 770.6697386997824 41.0391_122.8;55.054_129.0;57.0698_139.4;69.0702_160.3;71.0852_164.4;79.0549_174.8;81.0696_874.1;82.0725_83.3;83.0856_104.1;85.0665_87.4;85.1014_228.9;93.0696_541.1;95.0855_999.0;96.089_91.6;97.0643_181.1;97.1011_333.0;107.0494_291.4;107.085_582.8;109.0642_95.7;109.1007_603.6;111.0799_141.5;111.1176_291.4;121.064_179.0;121.0996_416.2;123.0801_135.3;123.1169_291.4;125.0957_228.9;125.1303_131.1;135.0817_249.7;135.1172_312.2;136.12_145.7;137.1337_102.0;147.1168_333.0;149.1331_270.6;163.1108_249.7;163.1471_208.1;175.1111_457.9;217.158_95.7;230.1644_89.5;257.1874_133.2;257.2285_93.7;272.2071_85.3;369.268_93.7;393.3476_83.3;395.3671_437.1;411.3598_520.3;412.3626_145.7;413.375_312.2;414.3731_102.0 49 93 1833 1833_CNP0157138 0.7271977557201031 0.7800209683139074 InChI=1S/C29H48O2/c1-18(30)19-10-13-26(4)16-17-28(6)20(24(19)26)8-9-22-27(5)14-12-23(31)25(2,3)21(27)11-15-29(22,28)7/h19-24,31H,8-17H2,1-7H3 796.0;1056.0;1256.0;1056.0;1256.0;1244.0;1044.0;1044.0;1056.0;696.0;1256.0;1244.0;1044.0;1044.0;1392.0;1144.0;1244.0;1244.0;1044.0;1044.0;1144.0;1144.0;1244.0;1156.0;796.0;1056.0;696.0;1256.0;1244.0;1156.0;1056.0;1056.0;1244.0;1044.0;1592.0;1044.0;1244.0;1592.0;1592.0;1244.0;1156.0;1144.0;1244.0;1203.0;1103.0;360.0;460.0;743.0;843.0 2 41.0391:[C]([C])[C];55.054:[C]([C])([C])[C];57.0698:[C]([C])([C])[C];69.0702:[C]([C])[C]([C])[C];71.0852:[C]([C])[C]([C])[C];79.0549:[C]1[C][C][C][C]1[C];81.0696:[C]1[C][C][C][C]1[C];82.0725:[C]1[C][C][C][C]1[C];83.0856:[C][C][C][C]([C])[C];85.0665:[C][C][C]C([C])=O;85.1014:[C][C][C][C]([C])[C];93.0696:[C]1[C][C][C]C1([C])[C];95.0855:[C]1[C][C][C]C1([C])[C];96.089:[C]1[C][C][C]C1([C])[C];97.0643:C([C])([C][C][C][C])=O;97.1011:[C]1[C][C][C]C1([C])[C];107.0494:[C]1[C][C]([C]=O)[C][C]1[C];107.085:[C]1[C][C][C]C1([C])[C][C];109.0642:[C]1[C][C]([C]=O)[C][C]1[C];109.1007:[C]1[C][C][C]C1([C])[C][C];111.0799:[C]1[C][C]([C]=O)[C][C]1[C];111.1176:[C]1[C][C][C]C1([C])[C][C];121.064:[C]1[C][C]([C]=O)[C]C1([C])[C];121.0996:[C]1[C][C]C([C])([C])[C][C]1[C];123.0801:[C]1[C][C](C([C])=O)[C][C]1[C];123.1169:[C]1[C][C]C([C])([C])[C][C]1[C];125.0957:[C]1[C][C](C([C])=O)[C][C]1[C];125.1303:[C]1[C][C]C([C])([C])[C][C]1[C];135.0817:[C]1[C][C]([C]=O)[C]C1([C])[C][C];135.1172:[C]1[C][C]C([C])([C])[C]([C])[C]1[C];136.12:[C]1[C][C]C([C])([C])[C]([C])[C]1[C];137.1337:[C]1[C][C]C([C])([C])[C]([C])[C]1[C];147.1168:[C]1[C][C][C]2[C][C]([C])[C][C]C12[C];149.1331:[C]1[C][C][C]2[C][C]([C])[C][C]C12[C];163.1108:[C]1[C][C](C([C])=O)[C]([C])C1([C])[C][C];163.1471:[C]1[C][C][C]2[C]([C])[C]([C])[C][C]C12[C];175.1111:[C]1[C][C]([C]=O)[C]2[C][C]([C])[C][C]C12[C];217.158:[C]1[C][C](C([C])=O)[C]2[C]C([C])([C][C]C12[C])[C][C];230.1644:[C]1[C][C]2[C]([C]C([C])=O)[C]([C])[C][C]C2([C])[C]([C])[C]1;257.1874:[C]1[C][C]2[C]3[C]([C][C]C3([C])[C][C]C2([C])C([C])([C])[C]1)[C]=O;257.2285:[C]1[C][C][C]([C])C2([C])[C][C][C]3C([C])([C])[C][C][C]C3([C])[C]12;272.2071:[C]1[C][C]2[C]3[C]([C][C]C3([C])[C][C]C2([C])C([C])([C][C])[C]1)[C]=O;369.268:[C]1[C][C]2[C]3[C]([C][C]C3([C])[C][C]C2([C])C4([C])[C][C][C]C([C])([C][C][C][O])[C]14)[C]=O;393.3476:[C]1[C][C]2[C]3[C]([C][C]C3([C])[C][C]C2([C])C4([C])[C][C][C]5C([C])([C])[C][C][C]C5([C])[C]14)[C][C];395.3671:[C]1[C][C]2[C]3[C]([C][C]C3([C])[C][C]C2([C])C4([C])[C][C][C]5C([C])([C])[C][C][C]C5([C])[C]14)[C][C];411.3598:[C]1[C][C]2[C]3[C]([C][C]C3([C])[C][C]C2([C])C4([C])[C][C][C]5C([C])([C])[C][C][C]C5([C])[C]14)C([C])=O;412.3626:[C]1[C][C]2[C]3[C]([C][C]C3([C])[C][C]C2([C])C4([C])[C][C][C]5C([C])([C])[C][C][C]C5([C])[C]14)C([C])=O;413.375:[C]1[C][C]2[C]3[C]([C][C]C3([C])[C][C]C2([C])C4([C])[C][C][C]5C([C])([C])[C]([C][C]C5([C])[C]14)[O])[C][C];414.3731:[C]1[C][C]2[C]3[C]([C][C]C3([C])[C][C]C2([C])C4([C])[C][C][C]5C([C])([C])[C]([C][C]C5([C])[C]14)[O])[C][C] 428.365430776 CNP0414251 C29H48O2 41.0391:[C3H6-H]+;55.054:[C4H6]+H+;57.0698:[C4H6+2H]+H+;69.0702:[C5H8]+H+;71.0852:[C5H8+2H]+H+;79.0549:[C6H9-2H]+;81.0696:[C6H9]+;82.0725:[C6H9]+H+;83.0856:[C6H10]+H+;85.0665:[C5H8O]+H+;85.1014:[C6H10+2H]+H+;93.0696:[C7H11-2H]+;95.0855:[C7H11]+;96.089:[C7H11]+H+;97.0643:[C6H8O]+H+;97.1011:[C7H11+H]+H+;107.0494:[C7H9O-2H]+;107.085:[C8H13-2H]+;109.0642:[C7H9O]+;109.1007:[C8H13]+;111.0799:[C7H9O+H]+H+;111.1176:[C8H13+H]+H+;121.064:[C8H11O-2H]+;121.0996:[C9H14-H]+;123.0801:[C8H12O-H]+;123.1169:[C9H14]+H+;125.0957:[C8H12O]+H+;125.1303:[C9H14+2H]+H+;135.0817:[C9H13O-2H]+;135.1172:[C10H16-H]+;136.12:[C10H16]+;137.1337:[C10H16]+H+;147.1168:[C11H17-2H]+;149.1331:[C11H17]+;163.1108:[C11H17O-2H]+;163.1471:[C12H19]+;175.1111:[C12H17O-2H]+;217.158:[C15H23O-2H]+;230.1644:[C16H24O-2H]+;257.1874:[C18H27O-2H]+;257.2285:[C19H30-H]+;272.2071:[C19H29O-H]+;369.268:[C25H39O2-2H]+;393.3476:[C29H46-H]+;395.3671:[C29H46]+H+;411.3598:[C29H46O]+H+;412.3626:[C29H46O+H]+H+;413.375:[C29H48O]+H+;414.3731:[C29H48O+H]+H+ UHFFFAOYSA RCXANGLYPFOYKX 770.6697386997824 41.0391_122.8;55.054_129.0;57.0698_139.4;69.0702_160.3;71.0852_164.4;79.0549_174.8;81.0696_874.1;82.0725_83.3;83.0856_104.1;85.0665_87.4;85.1014_228.9;93.0696_541.1;95.0855_999.0;96.089_91.6;97.0643_181.1;97.1011_333.0;107.0494_291.4;107.085_582.8;109.0642_95.7;109.1007_603.6;111.0799_141.5;111.1176_291.4;121.064_179.0;121.0996_416.2;123.0801_135.3;123.1169_291.4;125.0957_228.9;125.1303_131.1;135.0817_249.7;135.1172_312.2;136.12_145.7;137.1337_102.0;147.1168_333.0;149.1331_270.6;163.1108_249.7;163.1471_208.1;175.1111_457.9;217.158_95.7;230.1644_89.5;257.1874_133.2;257.2285_93.7;272.2071_85.3;369.268_93.7;393.3476_83.3;395.3671_437.1;411.3598_520.3;412.3626_145.7;413.375_312.2;414.3731_102.0 49 93 1833 1833_CNP0414251 0.7271977557201031 0.7766998501529669 InChI=1S/C29H48O2/c1-18(2)19(3)25(31)17-27(4,5)26-11-10-23-22-9-8-20-16-21(30)12-14-28(20,6)24(22)13-15-29(23,26)7/h20-24,26,30H,8-17H2,1-7H3 712.0;696.0;1244.0;696.0;348.0;1244.0;448.0;1244.0;1044.0;1044.0;908.0;1044.0;696.0;708.0;1144.0;1144.0;1156.0;1044.0;1044.0;348.0;1044.0;1160.0;1156.0;1160.0;1303.0;1044.0;348.0;1103.0;1144.0;360.0;460.0;743.0;843.0;1156.0;1244.0;1044.0;796.0;1144.0;1244.0;1044.0;1044.0;1044.0;1156.0;1244.0;1044.0;1244.0;1044.0 2 41.0391:[C]([C])[C];55.054:[C]([C])=[C][C];57.0698:[C]([C])([C])[C];69.0702:C([C])([C])=[C][C];71.0852:C([C])([C])=[C][C];79.0549:[C]1[C][C][C]([C])[C]1;81.0696:[C]1[C][C][C]([C])[C]1;82.0725:[C]1[C][C][C]([C])[C]1;83.0856:[C]([C])C([C])([C])[C];85.0665:[C]([C][C]([C])[C])=O;85.1014:[C]([C])C([C])([C])[C];93.0696:[C]1[C][C][C][C][C]1[C];95.0855:[C]1[C][C]C([C])([C])[C]1;96.089:[C]1[C][C]C([C])([C])[C]1;97.0643:C([C])([C])=C([C])[C]=O;97.1011:[C]([C])[C]C([C])([C])[C];107.085:[C]1[C][C][C][C]([C])[C]1[C];109.0642:[C]([C])C([C][C]([C])[C])=O;109.1007:[C]1[C][C]C([C])([C][C])[C]1;111.0799:C([C])([C])=C([C])C([C])=O;111.1176:[C]1[C][C]C([C])([C][C])[C]1;121.0996:[C][C][C]1[C][C][C][C][C]1[C];123.0801:[C][C][C]1[C][C]([C][C][C]1)[O];123.1169:[C]1[C][C][C]([C])[C]1[C]([C])[C];125.0957:[C]1[C][C]([C][C]([C])[C]1[C])[O];125.1303:[C]1[C][C][C]([C])[C]1[C]([C])[C];133.1006:[C]1[C][C]2[C][C][C][C]C2([C])[C]1;135.1172:[C]1[C][C]2[C][C][C][C]C2([C])[C]1;136.12:[C]1[C][C]2[C][C][C][C]C2([C])[C]1;137.1337:[C]1[C][C]C([C])([C])[C]1[C]([C])[C];147.1168:[C]1[C][C]2[C][C][C][C]C2([C])[C][C]1;149.0965:[C]([C])=C([C])C([C]C([C])([C])[C])=O;149.1331:[C]1[C][C]2[C]([C])[C][C][C]C2([C])[C]1;163.1108:[C]([C])=C([C])C([C]C([C])([C])[C][C])=O;163.1471:[C]([C])[C]1[C]2[C][C][C]C2([C])[C][C][C]1;201.1648:[C]1[C][C][C]([C])[C]2[C][C]C3([C])[C]([C][C][C]3)[C]12;217.158:[C]1[C][C][C]([C])[C]1C([C])([C])[C]C(C([C])=[C][C])=O;255.2105:[C]1[C][C]2[C][C][C][C]C2([C])[C]3[C][C]C4([C])[C]([C][C][C]4)[C]13;257.2285:[C]1[C][C]2[C][C][C][C]C2([C])[C]3[C][C]C4([C])[C]([C][C][C]4)[C]13;272.2071:[C]1[C][C]2[C][C][C][C]C2([C])[C]1C([C])([C])[C]C(C([C])=[C][C])=O;369.268:[C]1[C][C]2[C][C]([C][C]C2([C])[C]3[C][C]C4([C])[C]([C][C][C]4C([C])([C])[C]C([C])=O)[C]13)[O];393.3476:[C]1[C][C]2[C][C][C][C]C2([C])[C]3[C][C]C4([C])[C]([C][C][C]4C([C])([C])[C][C]C([C])=C([C])[C])[C]13;395.3671:[C]1[C][C]2[C][C][C][C]C2([C])[C]3[C][C]C4([C])[C]([C][C][C]4C([C])([C])[C][C]C([C])=C([C])[C])[C]13;411.3598:[C]1[C][C]2[C][C][C][C]C2([C])[C]3[C][C]C4([C])[C]([C][C][C]4C([C])([C])[C]C(C([C])=C([C])[C])=O)[C]13;412.3626:[C]1[C][C]2[C][C][C][C]C2([C])[C]3[C][C]C4([C])[C]([C][C][C]4C([C])([C])[C]C(C([C])=C([C])[C])=O)[C]13;413.375:[C]1[C][C]2[C][C]([C][C]C2([C])[C]3[C][C]C4([C])[C]([C][C][C]4C([C])([C])[C][C]C([C])=C([C])[C])[C]13)[O];414.3731:[C]1[C][C]2[C][C]([C][C]C2([C])[C]3[C][C]C4([C])[C]([C][C][C]4C([C])([C])[C][C]C([C])=C([C])[C])[C]13)[O] 428.365430776 CNP0167540 C29H48O2 41.0391:[C3H6-H]+;55.054:[C4H6]+H+;57.0698:[C4H8]+H+;69.0702:[C5H9]+;71.0852:[C5H9+H]+H+;79.0549:[C6H9-2H]+;81.0696:[C6H9]+;82.0725:[C6H9]+H+;83.0856:[C6H11]+;85.0665:[C5H8O]+H+;85.1014:[C6H11+H]+H+;93.0696:[C7H10-H]+;95.0855:[C7H11]+;96.089:[C7H11]+H+;97.0643:[C6H9O]+;97.1011:[C7H13]+;107.085:[C8H12-H]+;109.0642:[C7H11O-2H]+;109.1007:[C8H13]+;111.0799:[C7H11O]+;111.1176:[C8H13+H]+H+;121.0996:[C9H14-H]+;123.0801:[C8H13O-2H]+;123.1169:[C9H15]+;125.0957:[C8H14O-H]+;125.1303:[C9H15+H]+H+;133.1006:[C10H15-2H]+;135.1172:[C10H15]+;136.12:[C10H15]+H+;137.1337:[C10H17]+;147.1168:[C11H16-H]+;149.0965:[C10H15O-2H]+;149.1331:[C11H17]+;163.1108:[C11H17O-2H]+;163.1471:[C12H19]+;201.1648:[C15H23-2H]+;217.158:[C15H23O-2H]+;255.2105:[C19H29-2H]+;257.2285:[C19H29]+;272.2071:[C19H29O-H]+;369.268:[C25H39O2-2H]+;393.3476:[C29H47-2H]+;395.3671:[C29H47]+;411.3598:[C29H46O]+H+;412.3626:[C29H46O+H]+H+;413.375:[C29H48O]+H+;414.3731:[C29H48O+H]+H+ UHFFFAOYSA ZUVIBFBCGVWCGE 767.3884355435151 41.0391_122.8;55.054_129.0;57.0698_139.4;69.0702_160.3;71.0852_164.4;79.0549_174.8;81.0696_874.1;82.0725_83.3;83.0856_104.1;85.0665_87.4;85.1014_228.9;93.0696_541.1;95.0855_999.0;96.089_91.6;97.0643_181.1;97.1011_333.0;107.085_582.8;109.0642_95.7;109.1007_603.6;111.0799_141.5;111.1176_291.4;121.0996_416.2;123.0801_135.3;123.1169_291.4;125.0957_228.9;125.1303_131.1;133.1006_374.6;135.1172_312.2;136.12_145.7;137.1337_102.0;147.1168_333.0;149.0965_204.0;149.1331_270.6;163.1108_249.7;163.1471_208.1;201.1648_118.6;217.158_95.7;255.2105_99.9;257.2285_93.7;272.2071_85.3;369.268_93.7;393.3476_83.3;395.3671_437.1;411.3598_520.3;412.3626_145.7;413.375_312.2;414.3731_102.0 47 93 1833 1833_CNP0167540 0.8634484725496018 0.7750349737672544 InChI=1S/C29H48O2/c1-24(2)10-11-25(3)12-14-28(6)21-8-9-26(4)17-20(31)19(30)16-22(26)27(21,5)13-15-29(28,7)23(25)18-24/h19,21-23,30H,8-18H2,1-7H3 796.0;796.0;696.0;796.0;696.0;1492.0;1392.0;796.0;1392.0;696.0;1492.0;1392.0;1392.0;1392.0;1492.0;1156.0;1244.0;1056.0;1044.0;1256.0;1144.0;1144.0;1492.0;1156.0;1244.0;1056.0;796.0;796.0;1256.0;696.0;696.0;1156.0;1244.0;1144.0;796.0;1492.0;1492.0;1492.0;1492.0;1156.0;1592.0;1156.0;1244.0;1056.0;1244.0;1303.0;1103.0;360.0;460.0;743.0;843.0 2 41.0391:[C]([C])[C];55.054:[C]([C])([C])[C];57.0698:[C]([C])([C])[C];69.0702:C([C])([C])([C])[C];71.0852:C([C])([C])([C])[C];81.0696:[C]([C])[C]([C])[C][C];82.0725:[C]([C])[C]([C])[C][C];83.0856:[C][C]C([C])([C])[C];85.0665:[C]([C][C][C][C])[O];85.1014:[C][C]C([C])([C])[C];95.0855:[C][C]C([C])([C])[C][C];96.089:[C][C]C([C])([C])[C][C];97.0643:[C]([C])[C]([C])[C][C]=O;97.1011:[C]([C][C]([C])[C])[C][C];101.0591:C([C][C][C])([C][O])=O;107.0494:[C]1[C][C][C]([C])[C]C1=O;107.085:[C]1[C][C]([C])[C][C][C]1[C];109.0642:[C]1[C][C][C]([C])[C]C1=O;109.1007:[C]1[C][C]([C])[C][C][C]1[C];111.0799:[C]1[C][C][C]([C])[C]C1=O;111.1176:[C]1[C][C]([C])[C][C][C]1[C];113.0593:[C]1([C][C][C][C]C1=O)[O];115.0755:C([C][C]([C])[C])([C][O])=O;121.064:[C]1[C][C]C([C])([C])[C]C1=O;121.0996:[C]1[C][C]([C])[C][C]C1([C])[C];123.0801:[C]1[C][C]C([C])([C])[C]C1=O;123.1169:[C]1[C]C([C])([C])[C][C][C]1[C];125.0602:[C]1([C][C][C]([C])[C]C1=O)[O];125.0957:[C]1[C][C]C([C])([C])[C]C1=O;125.1303:[C]1[C]C([C])([C])[C][C][C]1[C];126.0621:[C]1([C][C][C]([C])[C]C1=O)[O];135.0817:[C]([C])C1([C])[C]C([C][C][C]1)=O;135.1172:[C]1[C][C]([C])[C][C]C1([C])[C][C];136.12:[C]1[C][C]([C])[C][C]C1([C])[C][C];137.1337:[C]1[C]C([C])([C])[C][C]C1([C])[C];149.0965:[C]1[C][C][C]([C])[C]C1([C])[C][C]=O;149.1331:[C]1[C]C([C])([C])[C]([C])[C]([C])[C]1[C];163.1108:[C]1[C][C][C]([C])[C]([C])C1([C])[C][C]=O;163.1471:[C]1[C]C([C])([C])[C]C([C])([C][C])[C]1[C];175.1111:[C]1[C][C][C]([C])[C]2[C][C]C([C]C12[C])=O;230.1644:[C]1[C][C]2C([C])([C][C][C]([C])[C]2[C])[C]C1([C])[C][C]=O;257.1874:[C]1[C][C]2C([C])([C][C][C]([C])[C]2[C])[C]3[C][C]C([C]C13[C])=O;257.2285:[C]1[C][C]([C])[C][C]2C1([C])[C][C]C3([C])[C][C]([C])[C][C]C23[C];272.2071:[C]1[C][C]2C([C])([C][C][C]([C])C2([C])[C])[C]3[C][C]C([C]C13[C])=O;369.268:[C]1[C][C]2C([C])([C][C]C3([C])[C]([C])[C]([C][C])[C][C]C23[C])[C]4[C][C](C([C]C14[C])=O)[O];393.3476:[C]1[C][C]2C([C])([C][C]C3([C])[C]4[C]C([C])([C])[C][C]C4([C])[C][C]C23[C])[C]5[C][C][C][C]C15[C];395.3671:[C]1[C][C]2C([C])([C][C]C3([C])[C]4[C]C([C])([C])[C][C]C4([C])[C][C]C23[C])[C]5[C][C][C][C]C15[C];411.3598:[C]1[C][C]2C([C])([C][C]C3([C])[C]4[C]C([C])([C])[C][C]C4([C])[C][C]C23[C])[C]5[C][C]C([C]C15[C])=O;412.3626:[C]1[C][C]2C([C])([C][C]C3([C])[C]4[C]C([C])([C])[C][C]C4([C])[C][C]C23[C])[C]5[C][C]C([C]C15[C])=O;413.375:[C]1[C][C]2C([C])([C][C]C3([C])[C]4[C]C([C])([C])[C][C]C4([C])[C][C]C23[C])[C]5[C][C]([C][C]C15[C])[O];414.3731:[C]1[C][C]2C([C])([C][C]C3([C])[C]4[C]C([C])([C])[C][C]C4([C])[C][C]C23[C])[C]5[C][C]([C][C]C15[C])[O] 428.365430776 CNP0241993 C29H48O2 41.0391:[C3H6-H]+;55.054:[C4H8-H]+;57.0698:[C4H8]+H+;69.0702:[C5H10-H]+;71.0852:[C5H10]+H+;81.0696:[C6H10-H]+;82.0725:[C6H10]+;83.0856:[C6H12-H]+;85.0665:[C5H8O]+H+;85.1014:[C6H12]+H+;95.0855:[C7H12-H]+;96.089:[C7H12]+;97.0643:[C6H9O]+;97.1011:[C7H13]+;101.0591:[C5H7O2+H]+H+;107.0494:[C7H8O-H]+;107.085:[C8H13-2H]+;109.0642:[C7H8O]+H+;109.1007:[C8H13]+;111.0799:[C7H8O+2H]+H+;111.1176:[C8H13+H]+H+;113.0593:[C6H7O2+H]+H+;115.0755:[C6H9O2+H]+H+;121.064:[C8H10O-H]+;121.0996:[C9H15-2H]+;123.0801:[C8H10O]+H+;123.1169:[C9H16-H]+;125.0602:[C7H10O2-H]+;125.0957:[C8H10O+2H]+H+;125.1303:[C9H16]+H+;126.0621:[C7H10O2]+;135.0817:[C9H12O-H]+;135.1172:[C10H17-2H]+;136.12:[C10H17-H]+;137.1337:[C10H18-H]+;149.0965:[C10H14O-H]+;149.1331:[C11H18-H]+;163.1108:[C11H16O-H]+;163.1471:[C12H20-H]+;175.1111:[C12H16O-H]+;230.1644:[C16H24O-2H]+;257.1874:[C18H26O-H]+;257.2285:[C19H31-2H]+;272.2071:[C19H28O]+;369.268:[C25H39O2-2H]+;393.3476:[C29H47-2H]+;395.3671:[C29H47]+;411.3598:[C29H46O]+H+;412.3626:[C29H46O+H]+H+;413.375:[C29H48O]+H+;414.3731:[C29H48O+H]+H+ UHFFFAOYSA CXUSYWLWPNLDPK 765.7435184178665 41.0391_122.8;55.054_129.0;57.0698_139.4;69.0702_160.3;71.0852_164.4;81.0696_874.1;82.0725_83.3;83.0856_104.1;85.0665_87.4;85.1014_228.9;95.0855_999.0;96.089_91.6;97.0643_181.1;97.1011_333.0;101.0591_147.8;107.0494_291.4;107.085_582.8;109.0642_95.7;109.1007_603.6;111.0799_141.5;111.1176_291.4;113.0593_89.5;115.0755_137.4;121.064_179.0;121.0996_416.2;123.0801_135.3;123.1169_291.4;125.0602_124.9;125.0957_228.9;125.1303_131.1;126.0621_83.3;135.0817_249.7;135.1172_312.2;136.12_145.7;137.1337_102.0;149.0965_204.0;149.1331_270.6;163.1108_249.7;163.1471_208.1;175.1111_457.9;230.1644_89.5;257.1874_133.2;257.2285_93.7;272.2071_85.3;369.268_93.7;393.3476_83.3;395.3671_437.1;411.3598_520.3;412.3626_145.7;413.375_312.2;414.3731_102.0 51 93 1833 1833_CNP0241993 0.7066525245766738 0.7745555040677169 InChI=1S/C29H48O2/c1-7-18(2)19(3)8-9-20(4)23-10-11-24-27-25(13-15-29(23,24)6)28(5)14-12-22(30)16-21(28)17-26(27)31/h17-18,20,22-27,30-31H,3,7-16H2,1-2,4-6H3 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41.0391:[C](=[C])[C];55.054:[C]([C])[C]=[C];57.0698:[C]([C])[C][C];69.0702:[C]([C])([C])[C]=[C];71.0852:[C]([C])([C])[C]=[C];79.0549:[C]1[C][C][C]([C])[C]1;81.0696:[C]([C])([C])C(=[C])[C];82.0725:[C]([C])[C]([C])[C]=[C];83.0856:[C]([C])[C]([C])[C]=[C];85.0665:[C]([C][C][O])[C][C];85.1014:[C]([C])[C]([C])[C]=[C];91.0533:[C]1[C][C][C][C][C]1[C];93.0696:[C]([C][C]=[C])[C]([C])[C];95.0855:[C][C]C(=[C])[C]([C])[C];96.089:[C]([C])[C]([C])C(=[C])[C];97.0643:[C]1[C][C]([C][C][C]1)[O];97.1011:[C]([C])[C]([C])C(=[C])[C];101.0591:[C]([C][C][O])=[C][C][O];105.0698:[C]1[C][C][C]C(=[C])[C]1[C];107.0494:[C]1[C][C]([C]C(=[C])[C]1)[O];107.085:[C]1[C][C][C]C(=[C])[C]1[C];109.0642:[C]1[C][C]([C]C(=[C])[C]1)[O];109.1007:[C]([C]C(=[C])[C][C])[C][C];111.0799:[C]1[C][C]([C][C][C]1[C])[O];111.1176:[C]([C])[C]([C])C(=[C])[C][C];113.0593:[C]([C][C]([C])[O])=[C][C][O];115.0755:[C]([C][C]([C])[O])=[C][C][O];121.064:[C]1=[C][C]([C][C]C1([C])[C])[O];121.0996:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;123.0801:[C]1[C][C]([C]C(=[C])[C]1[C])[O];123.1169:[C]([C]C(=[C])[C]([C])[C])[C][C];125.0602:[C]([C][C]([C])[O])=[C][C]([C])[O];125.0957:[C]1[C][C]([C]C(=[C])[C]1[C])[O];125.1303:[C]([C]C(=[C])[C]([C])[C])[C][C];126.0621:[C]([C][C]([C])[O])=[C][C]([C])[O];133.1006:[C]1[C][C]C2([C])[C][C][C][C][C]12;135.0817:[C]1[C][C][C]C(=[C][C][O])[C]1[C];135.1172:[C]1[C][C]C2([C])[C][C][C][C][C]12;136.12:[C]1[C][C]C2([C])[C][C][C][C][C]12;137.1337:[C]([C]C(=[C])[C]([C])[C])[C]([C])[C];149.0965:[C][C][C]1[C][C]([C]=[C]C1([C])[C])[O];149.1331:[C]([C]C(=[C])[C]([C])[C])[C]([C])[C][C];161.0962:[C]1[C][C][C]C2=[C][C]([C][C]C12[C])[O];163.1108:[C]1[C][C][C]C2=[C][C]([C][C]C12[C])[O];163.1471:[C]([C][C]=[C])[C]([C])[C]1[C][C][C][C]1[C];175.1111:[C]1[C][C][C]C2=[C][C]([C][C]([C])C12[C])[O];217.158:[C]1[C][C]C2([C])[C][C][C]3[C]([C]12)[C]([C]=[C][C]3[C])[O];230.1644:[C]1[C][C][C]C2=[C][C]([C]3[C][C]([C])[C][C][C]3C12[C])[O];257.1874:[C]([C])[C]1[C]2[C]([C][C][C]1[C])C3([C])[C][C][C][C]C3=[C][C]2[O];257.2285:[C]([C]C(=[C])[C]([C])[C])[C]([C])[C]1[C][C][C]2[C][C][C][C]C12[C];272.2071:[C]1[C][C]C2([C])[C][C][C]3[C]([C]12)[C]([C]=C4[C][C][C][C]C43[C])[O];351.2578:[C]([C][C]=[C])[C]([C])[C]1[C][C][C]2[C]3[C]([C][C]C12[C])C4([C])[C][C][C][C]C4=[C][C]3[O];369.268:[C]([C]C(=[C])[C][C])[C]([C])[C]1[C][C][C]2[C]3[C]([C][C]C12[C])[C]([C])C([C][C][O])=[C][C]3[O];393.3476:[C]([C])[C]([C])C(=[C])[C][C][C]([C])[C]1[C][C][C]2[C]3[C]([C][C]C12[C])C4([C])[C][C][C][C]C4=[C][C]3;395.3671:[C]([C])[C]([C])C(=[C])[C][C][C]([C])[C]1[C][C][C]2[C]3[C]([C][C]C12[C])C4([C])[C][C][C][C]C4=[C][C]3;411.3598:[C]([C])[C]([C])C(=[C])[C][C][C]([C])[C]1[C][C][C]2[C]3[C]([C][C]C12[C])C4([C])[C][C][C][C]C4=[C][C]3[O];412.3626:[C]([C])[C]([C])C(=[C])[C][C][C]([C])[C]1[C][C][C]2[C]3[C]([C][C]C12[C])C4([C])[C][C][C][C]C4=[C][C]3[O] 428.365430776 CNP0181089 C29H48O2 41.0391:[C3H4]+H+;55.054:[C4H6]+H+;57.0698:[C4H9]+;69.0702:[C5H8]+H+;71.0852:[C5H8+2H]+H+;79.0549:[C6H9-2H]+;81.0696:[C6H10-H]+;82.0725:[C6H11-H]+;83.0856:[C6H11]+;85.0665:[C5H9O]+;85.1014:[C6H11+H]+H+;91.0533:[C7H9-2H]+;93.0696:[C7H11-2H]+;95.0855:[C7H12-H]+;96.089:[C7H13-H]+;97.0643:[C6H8O]+H+;97.1011:[C7H13]+;101.0591:[C5H7O2+H]+H+;105.0698:[C8H10-H]+;107.0494:[C7H9O-2H]+;107.085:[C8H10]+H+;109.0642:[C7H9O]+;109.1007:[C8H14-H]+;111.0799:[C7H11O]+;111.1176:[C8H15]+;113.0593:[C6H9O2]+;115.0755:[C6H9O2+H]+H+;121.064:[C8H10O-H]+;121.0996:[C9H15-2H]+;123.0801:[C8H12O-H]+;123.1169:[C9H16-H]+;125.0602:[C7H10O2-H]+;125.0957:[C8H12O]+H+;125.1303:[C9H16]+H+;126.0621:[C7H10O2]+;133.1006:[C10H15-2H]+;135.0817:[C9H11O]+;135.1172:[C10H15]+;136.12:[C10H15]+H+;137.1337:[C10H17]+;149.0965:[C10H14O-H]+;149.1331:[C11H19-2H]+;161.0962:[C11H14O-H]+;163.1108:[C11H14O]+H+;163.1471:[C12H19]+;175.1111:[C12H16O-H]+;217.158:[C15H21O]+;230.1644:[C16H22O]+;257.1874:[C18H26O-H]+;257.2285:[C19H31-2H]+;272.2071:[C19H27O]+H+;351.2578:[C25H37O-2H]+;369.268:[C25H39O2-2H]+;393.3476:[C29H44]+H+;395.3671:[C29H44+2H]+H+;411.3598:[C29H46O]+H+;412.3626:[C29H46O+H]+H+ UHFFFAOYSA IZFDLYIVDDBPEE 765.269796809003 41.0391_122.8;55.054_129.0;57.0698_139.4;69.0702_160.3;71.0852_164.4;79.0549_174.8;81.0696_874.1;82.0725_83.3;83.0856_104.1;85.0665_87.4;85.1014_228.9;91.0533_179.0;93.0696_541.1;95.0855_999.0;96.089_91.6;97.0643_181.1;97.1011_333.0;101.0591_147.8;105.0698_707.6;107.0494_291.4;107.085_582.8;109.0642_95.7;109.1007_603.6;111.0799_141.5;111.1176_291.4;113.0593_89.5;115.0755_137.4;121.064_179.0;121.0996_416.2;123.0801_135.3;123.1169_291.4;125.0602_124.9;125.0957_228.9;125.1303_131.1;126.0621_83.3;133.1006_374.6;135.0817_249.7;135.1172_312.2;136.12_145.7;137.1337_102.0;149.0965_204.0;149.1331_270.6;161.0962_116.5;163.1108_249.7;163.1471_208.1;175.1111_457.9;217.158_95.7;230.1644_89.5;257.1874_133.2;257.2285_93.7;272.2071_85.3;351.2578_124.9;369.268_93.7;393.3476_83.3;395.3671_437.1;411.3598_520.3;412.3626_145.7 57 93 1833 1833_CNP0181089 0.9229525664750062 0.7723823879994127 InChI=1S/C29H48O2/c1-18(2)21(5)19(3)16-20(4)29(31)15-12-26-24-9-8-22-17-23(30)10-13-27(22,6)25(24)11-14-28(26,29)7/h8,18-19,21,23-26,30-31H,4,9-17H2,1-3,5-7H3 696.0;796.0;696.0;696.0;348.0;1492.0;1392.0;896.0;796.0;1144.0;696.0;1520.0;1320.0;796.0;696.0;1044.0;696.0;1156.0;1244.0;1056.0;1044.0;1256.0;960.0;1592.0;1156.0;1244.0;1056.0;796.0;796.0;696.0;696.0;1492.0;1244.0;1392.0;1392.0;1392.0;1156.0;1056.0;1044.0;1156.0;1156.0;1244.0;796.0;1156.0;1156.0;1244.0;1592.0;1492.0;1044.0;1144.0;1044.0;708.0;796.0;720.0;920.0;360.0;460.0 2 41.0391:[C](=[C])[C];55.054:[C]([C])[C][C];57.0698:[C]([C])[C][C];69.0702:[C]([C])[C][C]=[C];71.0852:[C]([C])([C])[C][C];79.0549:[C][C]=[C][C]([C])[C];81.0696:[C][C]=[C][C]([C])[C];82.0725:[C]([C])[C]([C])[C][C];83.0856:[C]([C])[C]([C])[C][C];85.0665:[C]([C])[C]([C]=[C])[O];85.1014:[C]([C])[C]([C])[C][C];91.0533:[C]1[C][C][C][C][C]1[C];93.0696:[C]1[C][C][C][C][C]1[C];95.0855:[C]([C])([C][C]=[C])[C][C];96.089:[C]([C])([C][C]=[C])[C][C];97.0643:[C]([C])[C](C(=[C])[C])[O];97.1011:[C]([C])([C][C]=[C])[C][C];105.0698:[C]1[C][C][C]C(=[C])[C]1[C];107.0494:[C]1[C][C]([C]C(=[C])[C]1)[O];107.085:[C]1[C][C][C]C(=[C])[C]1[C];109.0642:[C]1[C][C]([C]C(=[C])[C]1)[O];109.1007:[C]1[C][C][C]C(=[C])[C]1[C];111.0799:[C]1[C][C]([C][C][C]1[C])[O];111.1176:[C][C]=C([C])[C]([C])[C][C];119.0851:[C][C]=C1[C][C][C][C][C]1[C];121.064:[C]1[C][C][C]([C])C1([C]=[C])[O];121.0996:[C][C]=C1[C][C][C][C][C]1[C];123.0801:[C]1[C][C]([C]C(=[C])[C]1[C])[O];123.1169:[C]([C])[C]([C])[C]([C])[C][C]=[C];125.0957:[C]1[C][C]([C]C(=[C])[C]1[C])[O];125.1303:[C]([C])[C]([C])[C]([C])[C][C]=[C];133.1006:[C]1[C]=[C]C([C])([C])[C]([C][C])[C]1;135.0817:[C]1[C][C][C]([C])C1(C(=[C])[C])[O];135.1172:[C]1[C]=[C]C([C])([C])[C]([C][C])[C]1;136.12:[C]1[C][C][C]([C])[C]([C][C])[C]1[C];137.1337:[C]1[C][C][C]([C])[C]([C][C])[C]1[C];145.1001:[C]1[C]=C2[C][C][C][C]C2([C])[C][C]1;147.1168:[C]1[C]=C2[C][C][C][C]C2([C])[C][C]1;149.0965:[C]1[C]=C2[C][C]([C][C][C]2[C][C]1)[O];149.1331:[C]([C])([C])[C]([C])[C]([C])[C]C(=[C])[C];159.1165:[C]1[C]=C2[C][C][C][C]C2([C])[C]([C])[C]1;161.0962:[C]1[C]=C2[C][C]([C][C][C]2[C]([C])[C]1)[O];163.1108:[C]1[C]=C2[C][C]([C][C]C2([C])[C][C]1)[O];163.1471:[C]([C])([C])[C]([C])[C]([C])[C]C(=[C])[C][C];173.1319:[C]1[C]=C2[C][C][C][C]C2([C])[C]([C][C])[C]1;175.1111:[C]1[C][C][C][C]2[C][C]C([C]=[C])(C12[C])[O];186.1367:[C]1[C]=C([C])C([C])([C])[C]2[C][C][C]([C])[C][C]12;201.1648:[C]1[C]=[C]C([C])([C])[C]2[C][C][C]([C])[C]([C][C])[C]12;217.158:[C]1[C]=[C][C]([C])[C]2[C][C]C3([C])[C]([C][C][C]3[O])[C]12;230.1644:[C]1[C]=[C]C([C])([C])[C]2[C][C]C3([C])[C]([C][C][C]3[O])[C]12;257.1874:[C]1[C]=[C][C]([C])[C]2[C][C]C3([C])[C]([C][C]C3(C(=[C])[C])[O])[C]12;272.2071:[C]1[C]=C2[C][C][C][C]C2([C])[C]3[C][C]C4([C])[C]([C][C][C]4[O])[C]13;369.268:[C]1[C]=C2[C][C]([C][C]C2([C])[C]3[C][C]C4([C])[C]([C][C]C4(C(=[C])[C][C][C][C])[O])[C]13)[O];393.3476:[C]1[C]=C2[C][C][C][C]C2([C])[C]3[C][C]C4([C])[C]([C][C][C]4C(=[C])[C][C]([C])[C]([C])[C]([C])[C])[C]13;395.3671:[C]1[C]=C2[C][C][C][C]C2([C])[C]3[C][C]C4([C])[C]([C][C][C]4C(=[C])[C][C]([C])[C]([C])[C]([C])[C])[C]13;411.3598:[C]1[C]=C2[C][C][C][C]C2([C])[C]3[C][C]C4([C])[C]([C][C]C4(C(=[C])[C][C]([C])[C]([C])[C]([C])[C])[O])[C]13;412.3626:[C]1[C]=C2[C][C][C][C]C2([C])[C]3[C][C]C4([C])[C]([C][C]C4(C(=[C])[C][C]([C])[C]([C])[C]([C])[C])[O])[C]13 428.365430776 CNP0432620 C29H48O2 41.0391:[C3H4]+H+;55.054:[C4H8-H]+;57.0698:[C4H8]+H+;69.0702:[C5H8]+H+;71.0852:[C5H11]+;79.0549:[C6H8-H]+;81.0696:[C6H8]+H+;82.0725:[C6H12-2H]+;83.0856:[C6H12-H]+;85.0665:[C5H7O+H]+H+;85.1014:[C6H12]+H+;91.0533:[C7H9-2H]+;93.0696:[C7H9]+;95.0855:[C7H12-H]+;96.089:[C7H12]+;97.0643:[C6H9O]+;97.1011:[C7H12]+H+;105.0698:[C8H10-H]+;107.0494:[C7H9O-2H]+;107.085:[C8H10]+H+;109.0642:[C7H9O]+;109.1007:[C8H10+2H]+H+;111.0799:[C7H11O]+;111.1176:[C8H12+2H]+H+;119.0851:[C9H12-H]+;121.064:[C8H11O-2H]+;121.0996:[C9H12]+H+;123.0801:[C8H12O-H]+;123.1169:[C9H16-H]+;125.0957:[C8H12O]+H+;125.1303:[C9H16]+H+;133.1006:[C10H14-H]+;135.0817:[C9H13O-2H]+;135.1172:[C10H14]+H+;136.12:[C10H16]+;137.1337:[C10H16]+H+;145.1001:[C11H14-H]+;147.1168:[C11H14]+H+;149.0965:[C10H13O]+;149.1331:[C11H18-H]+;159.1165:[C12H16-H]+;161.0962:[C11H15O-2H]+;163.1108:[C11H16O-H]+;163.1471:[C12H20-H]+;173.1319:[C13H18-H]+;175.1111:[C12H17O-2H]+;186.1367:[C14H20-2H]+;201.1648:[C15H22-H]+;217.158:[C15H21O]+;230.1644:[C16H23O-H]+;257.1874:[C18H25O]+;272.2071:[C19H27O]+H+;369.268:[C25H38O2-H]+;393.3476:[C29H44]+H+;395.3671:[C29H44+2H]+H+;411.3598:[C29H46O]+H+;412.3626:[C29H46O+H]+H+ UHFFFAOYSA PBQVTPLZCQBCFN 763.1227329984691 41.0391_122.8;55.054_129.0;57.0698_139.4;69.0702_160.3;71.0852_164.4;79.0549_174.8;81.0696_874.1;82.0725_83.3;83.0856_104.1;85.0665_87.4;85.1014_228.9;91.0533_179.0;93.0696_541.1;95.0855_999.0;96.089_91.6;97.0643_181.1;97.1011_333.0;105.0698_707.6;107.0494_291.4;107.085_582.8;109.0642_95.7;109.1007_603.6;111.0799_141.5;111.1176_291.4;119.0851_160.3;121.064_179.0;121.0996_416.2;123.0801_135.3;123.1169_291.4;125.0957_228.9;125.1303_131.1;133.1006_374.6;135.0817_249.7;135.1172_312.2;136.12_145.7;137.1337_102.0;145.1001_374.6;147.1168_333.0;149.0965_204.0;149.1331_270.6;159.1165_478.7;161.0962_116.5;163.1108_249.7;163.1471_208.1;173.1319_228.9;175.1111_457.9;186.1367_91.6;201.1648_118.6;217.158_95.7;230.1644_89.5;257.1874_133.2;272.2071_85.3;369.268_93.7;393.3476_83.3;395.3671_437.1;411.3598_520.3;412.3626_145.7 57 93 1833 1833_CNP0432620 0.9730037794479167 0.7715125946004375 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428.365430776 CNP0262783 C29H48O2 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UHFFFAOYSA KFFSVXGFRJRKRR 762.2633670599355 41.0391_122.8;55.054_129.0;57.0698_139.4;69.0702_160.3;71.0852_164.4;79.0549_174.8;81.0696_874.1;82.0725_83.3;83.0856_104.1;85.0665_87.4;91.0533_179.0;93.0696_541.1;95.0855_999.0;96.089_91.6;97.0643_181.1;97.1011_333.0;105.0698_707.6;107.0494_291.4;107.085_582.8;109.0642_95.7;109.1007_603.6;111.0799_141.5;111.1176_291.4;119.0851_160.3;121.064_179.0;121.0996_416.2;123.0801_135.3;123.1169_291.4;125.0957_228.9;125.1303_131.1;133.1006_374.6;135.0817_249.7;135.1172_312.2;136.12_145.7;137.1337_102.0;145.1001_374.6;147.1168_333.0;149.0965_204.0;149.1331_270.6;159.1165_478.7;161.0962_116.5;163.1108_249.7;163.1471_208.1;173.1319_228.9;175.1111_457.9;186.1367_91.6;201.1648_118.6;217.158_95.7;230.1644_89.5;255.2105_99.9;257.1874_133.2;257.2285_93.7;272.2071_85.3;393.3476_83.3;395.3671_437.1;411.3598_520.3;412.3626_145.7 57 93 1833 1833_CNP0262783 0.9515543457186338 0.7684743490876024 InChI=1S/C29H48O2/c1-18(2)19(3)8-9-20(4)23-11-15-29(7)26-24(12-14-28(23,29)6)27(5)13-10-22(30)16-21(27)17-25(26)31/h12,18,20-23,25-26,30-31H,3,8-11,13-17H2,1-2,4-7H3 696.0;696.0;696.0;348.0;448.0;1492.0;796.0;448.0;348.0;1392.0;448.0;1156.0;1044.0;448.0;1044.0;348.0;1392.0;1492.0;1156.0;1244.0;796.0;796.0;696.0;1492.0;1392.0;1856.0;1244.0;1492.0;1044.0;796.0;348.0;1256.0;1244.0;1144.0;796.0;1244.0;1044.0;1492.0;1144.0;1520.0;1320.0;1244.0;1244.0;1156.0;1244.0;1244.0;1144.0;1244.0;1156.0;1044.0;1056.0;796.0;720.0;920.0;360.0;460.0 2 41.0391:[C](=[C])[C];55.054:[C]([C])[C]=[C];57.0698:[C]([C])[C][C];69.0702:[C]([C])([C])[C]=[C];71.0852:[C]([C])([C])[C]=[C];79.0549:[C][C]=[C][C]([C])[C];81.0696:[C][C]C(=[C])[C][C];82.0725:[C]([C])([C])C(=[C])[C];83.0856:[C]([C])([C])C(=[C])[C];85.0665:[C]([C][C]([C])[O])[C];85.1014:[C]([C])([C])C(=[C])[C];93.0696:[C]1[C][C][C][C][C]1[C];95.0855:[C]([C][C]=[C])[C]([C])[C];96.089:[C][C]C(=[C])[C]([C])[C];97.0643:[C]1[C][C]([C][C][C]1)[O];97.1011:[C][C]C(=[C])[C]([C])[C];101.0591:[C]([C][C][O])[C][C][O];105.0698:[C]1[C]=[C][C][C]([C])[C]1[C];107.085:[C]1[C][C][C][C]([C])[C]1[C];109.0642:[C]1[C][C]([C][C]([C])[C]1)[O];109.1007:[C]([C]C(=[C])[C][C])[C][C];111.0799:[C]1[C][C]([C][C][C]1[C])[O];111.1176:[C]([C]C(=[C])[C][C])[C][C];113.0593:[C]([C][C][O])[C][C]([C])[O];115.0755:[C]([C][C]([C])[O])[C][C][O];121.064:[C]1[C][C]([C][C]C1([C])[C])[O];121.0996:[C]([C]C(=[C])[C][C])[C]([C])[C];123.0801:[C]([C][C]([C])[O])[C]([C])[C]=[C];123.1169:[C]([C]C(=[C])[C][C])[C]([C])[C];125.0957:[C]1[C][C]([C][C]([C])[C]1[C])[O];125.1303:[C]([C]C(=[C])[C]([C])[C])[C][C];135.0817:[C]1[C][C][C][C]([C][C][O])[C]1[C];135.1172:[C]1[C][C]([C]([C])[C])[C]([C])[C]1[C];136.12:[C]1[C][C]([C]([C])[C])[C]([C])[C]1[C];137.1337:[C]([C]C(=[C])[C]([C])[C])[C]([C])[C];145.1001:[C]1[C]=[C][C]C2([C])[C][C][C]C12[C];147.1168:[C]1[C]=[C][C]C2([C])[C][C][C]C12[C];149.0965:[C][C]=C1[C][C]([C][C]C1([C])[C])[O];149.1331:[C]1[C]=[C][C]C2([C])[C][C][C]C12[C];161.0962:[C]1[C][C][C][C]2[C][C]([C][C]C12[C])[O];163.1108:[C]1[C][C][C][C]2[C][C]([C][C]C12[C])[O];163.1471:[C]([C])[C]([C])[C]1[C][C][C]([C])C1([C])[C];173.1319:[C]1[C]=[C][C]C2([C])[C][C][C]([C][C])C12[C];175.1111:[C]1[C][C][C][C]2[C][C]([C]C(=[C])C12[C])[O];201.1648:[C]([C])[C]([C])[C]1[C][C]C2([C])[C][C]=[C][C]C12[C];217.158:[C]1[C]=[C][C]([C][O])C2([C])[C][C][C]([C]([C])[C])C12[C];230.1644:[C]1[C]=C2[C]([C]([C][C][C]2[C])[O])C3([C])[C][C][C]C13[C];255.2105:[C]([C]C(=[C])[C][C])[C]([C])[C]1[C][C]C2([C])[C][C]=[C][C]C12[C];257.1874:[C]1[C][C][C][C]2[C][C]([C]3C(=[C][C][C]([C])C3([C])[C])C12[C])[O];257.2285:[C]([C]C(=[C])[C][C])[C]([C])[C]1[C][C]C2([C])[C][C]=[C][C]C12[C];272.2071:[C]1[C][C][C][C]2[C][C]([C]3C(=[C][C][C]([C])C3([C])[C][C])C12[C])[O];369.268:[C]([C][C]=[C])[C][C]1[C][C]C2([C])[C]3C(=[C][C]C12[C])C4([C])[C][C][C]([C][C]4[C][C]3[O])[O];393.3476:[C]([C]C(=[C])[C]([C])[C])[C]([C])[C]1[C][C]C2([C])[C]3C(=[C][C]C12[C])C4([C])[C][C][C][C][C]4[C][C]3;395.3671:[C]([C]C(=[C])[C]([C])[C])[C]([C])[C]1[C][C]C2([C])[C]3C(=[C][C]C12[C])C4([C])[C][C][C][C][C]4[C][C]3;411.3598:[C]([C]C(=[C])[C]([C])[C])[C]([C])[C]1[C][C]C2([C])[C]3C(=[C][C]C12[C])C4([C])[C][C][C][C][C]4[C][C]3[O];412.3626:[C]([C]C(=[C])[C]([C])[C])[C]([C])[C]1[C][C]C2([C])[C]3C(=[C][C]C12[C])C4([C])[C][C][C][C][C]4[C][C]3[O] 428.365430776 CNP0101254 C29H48O2 41.0391:[C3H4]+H+;55.054:[C4H6]+H+;57.0698:[C4H8]+H+;69.0702:[C5H9]+;71.0852:[C5H9+H]+H+;79.0549:[C6H8-H]+;81.0696:[C6H10-H]+;82.0725:[C6H11-H]+;83.0856:[C6H11]+;85.0665:[C5H9O]+;85.1014:[C6H11+H]+H+;93.0696:[C7H10-H]+;95.0855:[C7H11]+;96.089:[C7H13-H]+;97.0643:[C6H9O]+;97.1011:[C7H13]+;101.0591:[C5H9O2]+;105.0698:[C8H10-H]+;107.085:[C8H12-H]+;109.0642:[C7H11O-2H]+;109.1007:[C8H14-H]+;111.0799:[C7H12O-H]+;111.1176:[C8H14]+H+;113.0593:[C6H10O2-H]+;115.0755:[C6H11O2]+;121.064:[C8H11O-2H]+;121.0996:[C9H15-2H]+;123.0801:[C8H12O-H]+;123.1169:[C9H15]+;125.0957:[C8H14O-H]+;125.1303:[C9H17]+;135.0817:[C9H13O-2H]+;135.1172:[C10H17-2H]+;136.12:[C10H17-H]+;137.1337:[C10H18-H]+;145.1001:[C11H15-2H]+;147.1168:[C11H15]+;149.0965:[C10H14O-H]+;149.1331:[C11H15+H]+H+;161.0962:[C11H15O-2H]+;163.1108:[C11H15O]+;163.1471:[C12H21-2H]+;173.1319:[C13H19-2H]+;175.1111:[C12H16O-H]+;201.1648:[C15H23-2H]+;217.158:[C15H23O-2H]+;230.1644:[C16H23O-H]+;255.2105:[C19H29-2H]+;257.1874:[C18H26O-H]+;257.2285:[C19H29]+;272.2071:[C19H28O]+;369.268:[C25H38O2-H]+;393.3476:[C29H44]+H+;395.3671:[C29H44+2H]+H+;411.3598:[C29H46O]+H+;412.3626:[C29H46O+H]+H+ UHFFFAOYSA XCSSKRDLJIUVCE 759.261545351804 41.0391_122.8;55.054_129.0;57.0698_139.4;69.0702_160.3;71.0852_164.4;79.0549_174.8;81.0696_874.1;82.0725_83.3;83.0856_104.1;85.0665_87.4;85.1014_228.9;93.0696_541.1;95.0855_999.0;96.089_91.6;97.0643_181.1;97.1011_333.0;101.0591_147.8;105.0698_707.6;107.085_582.8;109.0642_95.7;109.1007_603.6;111.0799_141.5;111.1176_291.4;113.0593_89.5;115.0755_137.4;121.064_179.0;121.0996_416.2;123.0801_135.3;123.1169_291.4;125.0957_228.9;125.1303_131.1;135.0817_249.7;135.1172_312.2;136.12_145.7;137.1337_102.0;145.1001_374.6;147.1168_333.0;149.0965_204.0;149.1331_270.6;161.0962_116.5;163.1108_249.7;163.1471_208.1;173.1319_228.9;175.1111_457.9;201.1648_118.6;217.158_95.7;230.1644_89.5;255.2105_99.9;257.1874_133.2;257.2285_93.7;272.2071_85.3;369.268_93.7;393.3476_83.3;395.3671_437.1;411.3598_520.3;412.3626_145.7 56 93 1833 1833_CNP0101254 0.9586198811763624 0.7684425250297685 InChI=1S/C29H48O2/c1-7-21(19(2)3)9-8-20(4)24-14-17-29(31)26-11-10-22-18-23(30)12-15-27(22,5)25(26)13-16-28(24,29)6/h7,10,19-21,23-26,30-31H,1,8-9,11-18H2,2-6H3 696.0;696.0;696.0;696.0;696.0;1492.0;796.0;448.0;348.0;1144.0;448.0;1520.0;1320.0;796.0;448.0;1044.0;348.0;1156.0;1244.0;1056.0;1044.0;1044.0;960.0;348.0;1156.0;1244.0;1056.0;796.0;796.0;696.0;696.0;1492.0;1856.0;1244.0;1144.0;1044.0;1156.0;1056.0;1044.0;1244.0;1156.0;1244.0;796.0;1244.0;1156.0;1244.0;1044.0;1056.0;1156.0;708.0;796.0;720.0;920.0;360.0;460.0 2 41.0391:[C](=[C])[C];55.054:[C](=[C])[C][C];57.0698:[C]([C])([C])[C];69.0702:[C](=[C])[C][C][C];71.0852:[C]([C])([C])[C][C];79.0549:[C][C]=[C][C]([C])[C];81.0696:[C](=[C])[C]([C])[C][C];82.0725:[C](=[C])[C][C]([C])[C];83.0856:[C](=[C])[C][C]([C])[C];85.0665:[C](=[C])[C][C]([C])[O];85.1014:[C](=[C])[C][C]([C])[C];91.0533:[C]1[C][C][C][C][C]1[C];93.0696:[C]1[C][C][C][C][C]1[C];95.0855:[C](=[C])[C]([C][C])[C][C];96.089:[C](=[C])[C]([C])[C]([C])[C];97.0643:[C]1[C][C][C]([C])[C]1[O];97.1011:[C](=[C])[C]([C])[C]([C])[C];105.0698:[C]1[C][C][C]C(=[C])[C]1[C];107.0494:[C]1[C][C]([C]C(=[C])[C]1)[O];107.085:[C]1[C][C][C]C(=[C])[C]1[C];109.0642:[C]1[C][C]([C]C(=[C])[C]1)[O];109.1007:[C](=[C])[C][C][C][C]([C])[C];111.0799:[C]1[C][C]([C][C][C]1[C])[O];111.1176:[C](=[C])[C]([C][C])[C]([C])[C];119.0851:[C][C]=C1[C][C][C][C][C]1[C];121.064:[C][C]=C1[C][C]([C][C][C]1)[O];121.0996:[C][C]=C1[C][C][C][C][C]1[C];123.0801:[C]1[C][C]([C]C(=[C])[C]1[C])[O];123.1169:[C](=[C])[C]([C][C][C][C])[C][C];125.0957:[C]1[C][C]([C]C(=[C])[C]1[C])[O];125.1303:[C](=[C])[C]([C][C][C][C])[C][C];133.1006:[C]1[C]=[C]C([C])([C])[C]([C][C])[C]1;135.0817:[C]([C])[C]1[C][C][C][C]([C])[C]1[O];135.1172:[C](=[C])[C]([C][C][C]([C])[C])[C][C];136.12:[C](=[C])[C]([C][C][C]([C])[C])[C][C];137.1337:[C](=[C])[C]([C][C][C]([C])[C])[C][C];145.1001:[C]1[C]=C2[C][C][C][C]C2([C])[C][C]1;147.1168:[C]1[C]=C2[C][C][C][C]C2([C])[C][C]1;149.0965:[C]1[C]=C2[C][C]([C][C][C]2[C][C]1)[O];149.1331:[C](=[C])[C]([C][C][C]([C])[C][C])[C][C];159.1165:[C]1[C]=C2[C][C][C][C]C2([C])[C]([C])[C]1;161.0962:[C]1[C]=C2[C][C]([C][C][C]2[C]([C])[C]1)[O];163.1108:[C]1[C]=C2[C][C]([C][C]C2([C])[C][C]1)[O];163.1471:[C](=[C])[C]([C][C][C]([C])[C][C][C])[C][C];173.1319:[C]1[C]=C2[C][C][C][C]C2([C])[C]([C][C])[C]1;175.1111:[C]1[C]=C2[C][C]([C][C][C]2[C]([C][C])[C]1)[O];217.158:[C]1[C]=[C][C]([C])[C]2[C][C]C3([C])[C][C][C]C3([C]12)[O];230.1644:[C]1[C]=C2[C][C][C][C]C2([C])[C]3[C][C][C]([C])[C]([C]13)[O];257.1874:[C]1[C]=C2[C][C][C][C]C2([C])[C]3[C][C][C]([C])C([C][C])([C]13)[O];272.2071:[C]1[C]=C2[C][C][C][C]C2([C])[C]3[C][C]C4([C])[C][C][C]C4([C]13)[O];369.268:[C](=[C])[C][C][C][C][C]1[C][C]C2([C]3[C][C]=C4[C][C]([C][C]C4([C])[C]3[C][C]C12[C])[O])[O];393.3476:[C](=[C])[C]([C][C][C]([C])[C]1[C][C][C]2[C]3[C][C]=C4[C][C][C][C]C4([C])[C]3[C][C]C12[C])[C]([C])[C];395.3671:[C](=[C])[C]([C][C][C]([C])[C]1[C][C][C]2[C]3[C][C]=C4[C][C][C][C]C4([C])[C]3[C][C]C12[C])[C]([C])[C];411.3598:[C](=[C])[C]([C][C][C]([C])[C]1[C][C]C2([C]3[C][C]=C4[C][C][C][C]C4([C])[C]3[C][C]C12[C])[O])[C]([C])[C];412.3626:[C](=[C])[C]([C][C][C]([C])[C]1[C][C]C2([C]3[C][C]=C4[C][C][C][C]C4([C])[C]3[C][C]C12[C])[O])[C]([C])[C] 428.365430776 CNP0037179 C29H48O2 41.0391:[C3H4]+H+;55.054:[C4H6]+H+;57.0698:[C4H8]+H+;69.0702:[C5H8]+H+;71.0852:[C5H10]+H+;79.0549:[C6H8-H]+;81.0696:[C6H10-H]+;82.0725:[C6H11-H]+;83.0856:[C6H11]+;85.0665:[C5H7O+H]+H+;85.1014:[C6H11+H]+H+;91.0533:[C7H9-2H]+;93.0696:[C7H9]+;95.0855:[C7H12-H]+;96.089:[C7H13-H]+;97.0643:[C6H9O]+;97.1011:[C7H13]+;105.0698:[C8H10-H]+;107.0494:[C7H9O-2H]+;107.085:[C8H10]+H+;109.0642:[C7H9O]+;109.1007:[C8H13]+;111.0799:[C7H11O]+;111.1176:[C8H15]+;119.0851:[C9H12-H]+;121.064:[C8H11O-2H]+;121.0996:[C9H12]+H+;123.0801:[C8H12O-H]+;123.1169:[C9H16-H]+;125.0957:[C8H12O]+H+;125.1303:[C9H16]+H+;133.1006:[C10H14-H]+;135.0817:[C9H13O-2H]+;135.1172:[C10H17-2H]+;136.12:[C10H17-H]+;137.1337:[C10H17]+;145.1001:[C11H14-H]+;147.1168:[C11H14]+H+;149.0965:[C10H13O]+;149.1331:[C11H19-2H]+;159.1165:[C12H16-H]+;161.0962:[C11H15O-2H]+;163.1108:[C11H16O-H]+;163.1471:[C12H21-2H]+;173.1319:[C13H18-H]+;175.1111:[C12H17O-2H]+;217.158:[C15H21O]+;230.1644:[C16H22O]+;257.1874:[C18H26O-H]+;272.2071:[C19H27O]+H+;369.268:[C25H38O2-H]+;393.3476:[C29H44]+H+;395.3671:[C29H44+2H]+H+;411.3598:[C29H46O]+H+;412.3626:[C29H46O+H]+H+ UHFFFAOYSA VUZWRAWEQGTPGX 759.2301028145755 41.0391_122.8;55.054_129.0;57.0698_139.4;69.0702_160.3;71.0852_164.4;79.0549_174.8;81.0696_874.1;82.0725_83.3;83.0856_104.1;85.0665_87.4;85.1014_228.9;91.0533_179.0;93.0696_541.1;95.0855_999.0;96.089_91.6;97.0643_181.1;97.1011_333.0;105.0698_707.6;107.0494_291.4;107.085_582.8;109.0642_95.7;109.1007_603.6;111.0799_141.5;111.1176_291.4;119.0851_160.3;121.064_179.0;121.0996_416.2;123.0801_135.3;123.1169_291.4;125.0957_228.9;125.1303_131.1;133.1006_374.6;135.0817_249.7;135.1172_312.2;136.12_145.7;137.1337_102.0;145.1001_374.6;147.1168_333.0;149.0965_204.0;149.1331_270.6;159.1165_478.7;161.0962_116.5;163.1108_249.7;163.1471_208.1;173.1319_228.9;175.1111_457.9;217.158_95.7;230.1644_89.5;257.1874_133.2;272.2071_85.3;369.268_93.7;393.3476_83.3;395.3671_437.1;411.3598_520.3;412.3626_145.7 55 93 1833 1833_CNP0037179 0.9469700799833385 0.7681370746664591 InChI=1S/C29H48O2/c1-17(2)20(5)18(3)14-19(4)27-26(31)16-25-23-9-8-21-15-22(30)10-12-28(21,6)24(23)11-13-29(25,27)7/h8,17-18,20,22-26,30-31H,9-16H2,1-7H3 796.0;796.0;696.0;796.0;348.0;1244.0;1044.0;896.0;796.0;1144.0;696.0;1520.0;1320.0;1160.0;896.0;1044.0;796.0;1156.0;1244.0;1056.0;1044.0;1044.0;960.0;1144.0;1156.0;1244.0;1056.0;796.0;1160.0;696.0;960.0;1492.0;1244.0;1244.0;1144.0;1044.0;1156.0;1056.0;1044.0;1256.0;1156.0;1244.0;796.0;1156.0;1156.0;1244.0;1592.0;1492.0;1044.0;1144.0;1044.0;1044.0;796.0;720.0;920.0;360.0;460.0 2 41.0391:[C]([C])[C];55.054:[C]([C])[C][C];57.0698:[C]([C])[C][C];69.0702:[C]([C])([C])[C][C];71.0852:[C]([C])([C])[C][C];79.0549:[C]([C])[C]C([C])=[C];81.0696:[C]([C])[C]C([C])=[C];82.0725:[C]([C])[C]([C])[C][C];83.0856:[C]([C])[C]([C])[C][C];85.0665:C([C])([C])=[C][C][O];85.1014:[C]([C])[C]([C])[C][C];91.0533:[C]1[C][C][C][C][C]1[C];93.0696:[C]1[C][C][C][C][C]1[C];95.0855:[C]([C])([C][C][C])[C][C];96.089:[C]([C])[C]([C])[C]([C])[C];97.0643:C([C])([C])=[C][C]([C])[O];97.1011:[C]([C])[C]([C])[C]([C])[C];105.0698:[C]1[C][C][C]C(=[C])[C]1[C];107.0494:[C]1[C][C]([C]C(=[C])[C]1)[O];107.085:[C]1[C][C][C]C(=[C])[C]1[C];109.0642:[C]1[C][C]([C]C(=[C])[C]1)[O];109.1007:[C]([C])([C]C([C])=[C])[C][C];111.0799:[C]1[C][C]([C][C][C]1[C])[O];111.1176:[C]([C])([C]C([C])=[C])[C][C];119.0851:[C][C]=C1[C][C][C][C][C]1[C];121.064:[C]([C])=C1[C]([C][C][C]1[C])[O];121.0996:[C][C]=C1[C][C][C][C][C]1[C];123.0801:[C]1[C][C]([C]C(=[C])[C]1[C])[O];123.1169:[C]([C])[C]([C])[C]([C])[C][C][C];125.0957:[C]1[C][C]([C]C(=[C])[C]1[C])[O];125.1303:[C]([C])[C]([C])[C]([C])[C][C][C];133.1006:[C]1[C]=[C]C([C])([C])[C]([C][C])[C]1;135.0817:C([C])([C])=C1[C]([C][C][C]1[C])[O];135.1172:[C]([C])[C]([C])[C]([C])[C]C([C])=[C];136.12:[C]([C])[C]([C])[C]([C])[C]C([C])=[C];137.1337:[C]([C])[C]([C])[C]([C])[C]C([C])=[C];145.1001:[C]1[C]=C2[C][C][C][C]C2([C])[C][C]1;147.1168:[C]1[C]=C2[C][C][C][C]C2([C])[C][C]1;149.0965:[C]1[C]=C2[C][C]([C][C][C]2[C][C]1)[O];149.1331:[C]1[C]=C2[C][C][C][C]C2([C])[C][C]1;159.1165:[C]1[C]=C2[C][C][C][C]C2([C])[C]([C])[C]1;161.0962:[C]1[C]=C2[C][C]([C][C][C]2[C]([C])[C]1)[O];163.1108:[C]1[C]=C2[C][C]([C][C]C2([C])[C][C]1)[O];163.1471:[C]([C])([C])[C]([C])[C]([C])[C]C([C])=[C][C];173.1319:[C]1[C]=C2[C][C][C][C]C2([C])[C]([C][C])[C]1;175.1111:[C]1[C][C][C][C]2[C][C](C(=[C][C])C12[C])[O];186.1367:[C]1[C]=[C]C([C])([C])[C]2[C][C][C]([C])[C]([C])[C]12;201.1648:[C]1[C]=C([C])C([C])([C])[C]2[C][C][C]([C])[C]([C])[C]12;217.158:[C]1[C]=C2[C][C]([C][C][C]2[C]3[C][C][C]([C])[C][C]13)[O];230.1644:[C]1[C]=C2[C][C]([C][C][C]2[C]3[C][C][C]([C])[C]([C])[C]13)[O];257.1874:[C]1[C]=[C][C]([C])[C]2[C][C]C3([C])[C]([C][C](C3=C([C])[C])[O])[C]12;272.2071:[C]1[C]=C([C])[C]([C])[C]2[C][C]C3([C])[C]([C][C](C3=C([C])[C])[O])[C]12;369.268:[C]1[C]=C2[C][C]([C][C]C2([C])[C]3[C][C]C4([C])[C]([C][C](C4=C([C])[C][C][C][C])[O])[C]13)[O];393.3476:[C]1[C]=C2[C][C][C][C]C2([C])[C]3[C][C]C4([C])[C]([C][C]C4=C([C])[C][C]([C])[C]([C])[C]([C])[C])[C]13;395.3671:[C]1[C]=C2[C][C][C][C]C2([C])[C]3[C][C]C4([C])[C]([C][C]C4=C([C])[C][C]([C])[C]([C])[C]([C])[C])[C]13;411.3598:[C]1[C]=C2[C][C][C][C]C2([C])[C]3[C][C]C4([C])[C]([C][C](C4=C([C])[C][C]([C])[C]([C])[C]([C])[C])[O])[C]13;412.3626:[C]1[C]=C2[C][C][C][C]C2([C])[C]3[C][C]C4([C])[C]([C][C](C4=C([C])[C][C]([C])[C]([C])[C]([C])[C])[O])[C]13 428.365430776 CNP0435876 C29H48O2 41.0391:[C3H6-H]+;55.054:[C4H8-H]+;57.0698:[C4H8]+H+;69.0702:[C5H10-H]+;71.0852:[C5H11]+;79.0549:[C6H9-2H]+;81.0696:[C6H9]+;82.0725:[C6H12-2H]+;83.0856:[C6H12-H]+;85.0665:[C5H7O+H]+H+;85.1014:[C6H12]+H+;91.0533:[C7H9-2H]+;93.0696:[C7H9]+;95.0855:[C7H13-2H]+;96.089:[C7H14-2H]+;97.0643:[C6H9O]+;97.1011:[C7H14-H]+;105.0698:[C8H10-H]+;107.0494:[C7H9O-2H]+;107.085:[C8H10]+H+;109.0642:[C7H9O]+;109.1007:[C8H13]+;111.0799:[C7H11O]+;111.1176:[C8H13+H]+H+;119.0851:[C9H12-H]+;121.064:[C8H11O-2H]+;121.0996:[C9H12]+H+;123.0801:[C8H12O-H]+;123.1169:[C9H17-2H]+;125.0957:[C8H12O]+H+;125.1303:[C9H17]+;133.1006:[C10H14-H]+;135.0817:[C9H13O-2H]+;135.1172:[C10H17-2H]+;136.12:[C10H17-H]+;137.1337:[C10H17]+;145.1001:[C11H14-H]+;147.1168:[C11H14]+H+;149.0965:[C10H13O]+;149.1331:[C11H14+2H]+H+;159.1165:[C12H16-H]+;161.0962:[C11H15O-2H]+;163.1108:[C11H16O-H]+;163.1471:[C12H20-H]+;173.1319:[C13H18-H]+;175.1111:[C12H17O-2H]+;186.1367:[C14H20-2H]+;201.1648:[C15H22-H]+;217.158:[C15H21O]+;230.1644:[C16H23O-H]+;257.1874:[C18H25O]+;272.2071:[C19H27O]+H+;369.268:[C25H38O2-H]+;393.3476:[C29H44]+H+;395.3671:[C29H44+2H]+H+;411.3598:[C29H46O]+H+;412.3626:[C29H46O+H]+H+ UHFFFAOYSA XRJWUIKTBDJYJM 758.9283143226761 41.0391_122.8;55.054_129.0;57.0698_139.4;69.0702_160.3;71.0852_164.4;79.0549_174.8;81.0696_874.1;82.0725_83.3;83.0856_104.1;85.0665_87.4;85.1014_228.9;91.0533_179.0;93.0696_541.1;95.0855_999.0;96.089_91.6;97.0643_181.1;97.1011_333.0;105.0698_707.6;107.0494_291.4;107.085_582.8;109.0642_95.7;109.1007_603.6;111.0799_141.5;111.1176_291.4;119.0851_160.3;121.064_179.0;121.0996_416.2;123.0801_135.3;123.1169_291.4;125.0957_228.9;125.1303_131.1;133.1006_374.6;135.0817_249.7;135.1172_312.2;136.12_145.7;137.1337_102.0;145.1001_374.6;147.1168_333.0;149.0965_204.0;149.1331_270.6;159.1165_478.7;161.0962_116.5;163.1108_249.7;163.1471_208.1;173.1319_228.9;175.1111_457.9;186.1367_91.6;201.1648_118.6;217.158_95.7;230.1644_89.5;257.1874_133.2;272.2071_85.3;369.268_93.7;393.3476_83.3;395.3671_437.1;411.3598_520.3;412.3626_145.7 57 93 1833 1833_CNP0435876 0.9494875591898965 0.7673406816056944 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428.365430776 CNP0147343 C29H48O2 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InChI=1S/C29H48O2/c1-7-20(18(2)3)9-8-19(4)22-12-13-23-21-10-11-25-27(31)26(30)15-17-29(25,6)24(21)14-16-28(22,23)5/h11,19-24,26-27,30-31H,2,7-10,12-17H2,1,3-6H3 348.0;696.0;696.0;696.0;696.0;1244.0;796.0;448.0;348.0;1392.0;448.0;1492.0;1244.0;796.0;448.0;1492.0;348.0;1492.0;1492.0;1520.0;1244.0;1320.0;796.0;1420.0;348.0;1308.0;1392.0;1492.0;1156.0;1244.0;1056.0;796.0;1044.0;1256.0;696.0;1044.0;1244.0;1156.0;1044.0;1044.0;1044.0;1244.0;1492.0;1044.0;1156.0;1056.0;1044.0;1156.0;1044.0;1056.0;1244.0;1156.0;1044.0;708.0;1244.0;720.0;920.0;360.0;460.0 2 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428.365430776 CNP0244458 C29H48O2 41.0391:[C3H5]+;55.054:[C4H6]+H+;57.0698:[C4H8]+H+;69.0702:[C5H8]+H+;71.0852:[C5H10]+H+;79.0549:[C6H9-2H]+;81.0696:[C6H10-H]+;82.0725:[C6H11-H]+;83.0856:[C6H11]+;85.0665:[C5H9O]+;85.1014:[C6H11+H]+H+;91.0533:[C7H8-H]+;93.0696:[C7H11-2H]+;95.0855:[C7H12-H]+;96.089:[C7H13-H]+;97.0643:[C6H10O-H]+;97.1011:[C7H13]+;101.0591:[C5H7O2+H]+H+;105.0698:[C8H10-H]+;107.0494:[C7H9O-2H]+;107.085:[C8H13-2H]+;109.0642:[C7H9O]+;109.1007:[C8H14-H]+;111.0799:[C7H9O+H]+H+;111.1176:[C8H15]+;113.0593:[C6H8O2]+H+;115.0755:[C6H11O2]+;119.0851:[C9H12-H]+;121.064:[C8H10O-H]+;121.0996:[C9H15-2H]+;123.0801:[C8H10O]+H+;123.1169:[C9H16-H]+;125.0602:[C7H9O2]+;125.0957:[C8H10O+2H]+H+;125.1303:[C9H16]+H+;126.0621:[C7H9O2]+H+;133.1006:[C10H15-2H]+;135.0817:[C9H12O-H]+;135.1172:[C10H15]+;136.12:[C10H15]+H+;137.1337:[C10H17]+;147.1168:[C11H17-2H]+;149.0965:[C10H14O-H]+;149.1331:[C11H17]+;161.0962:[C11H14O-H]+;163.1108:[C11H14O]+H+;163.1471:[C12H19]+;175.1111:[C12H16O-H]+;201.1648:[C15H21]+;230.1644:[C16H22O]+;255.2105:[C19H29-2H]+;257.1874:[C18H26O-H]+;257.2285:[C19H29]+;272.2071:[C19H27O]+H+;369.268:[C25H39O2-2H]+;393.3476:[C29H44]+H+;395.3671:[C29H44+2H]+H+;411.3598:[C29H46O]+H+;412.3626:[C29H46O+H]+H+ UHFFFAOYSA JEJAPXKHRYXXIV 757.8588575474839 41.0391_122.8;55.054_129.0;57.0698_139.4;69.0702_160.3;71.0852_164.4;79.0549_174.8;81.0696_874.1;82.0725_83.3;83.0856_104.1;85.0665_87.4;85.1014_228.9;91.0533_179.0;93.0696_541.1;95.0855_999.0;96.089_91.6;97.0643_181.1;97.1011_333.0;101.0591_147.8;105.0698_707.6;107.0494_291.4;107.085_582.8;109.0642_95.7;109.1007_603.6;111.0799_141.5;111.1176_291.4;113.0593_89.5;115.0755_137.4;119.0851_160.3;121.064_179.0;121.0996_416.2;123.0801_135.3;123.1169_291.4;125.0602_124.9;125.0957_228.9;125.1303_131.1;126.0621_83.3;133.1006_374.6;135.0817_249.7;135.1172_312.2;136.12_145.7;137.1337_102.0;147.1168_333.0;149.0965_204.0;149.1331_270.6;161.0962_116.5;163.1108_249.7;163.1471_208.1;175.1111_457.9;201.1648_118.6;230.1644_89.5;255.2105_99.9;257.1874_133.2;257.2285_93.7;272.2071_85.3;369.268_93.7;393.3476_83.3;395.3671_437.1;411.3598_520.3;412.3626_145.7 59 93 1833 1833_CNP0244458 0.9305568093461051 0.766617837260616 InChI=1S/C29H48O2/c1-25(2)22-13-17-29(7)23(27(22,5)15-14-24(25)30)11-10-21-18-8-9-20(26(3,4)31)19(18)12-16-28(21,29)6/h18-23,31H,8-17H2,1-7H3 708.0;1244.0;1056.0;1256.0;1056.0;1244.0;1256.0;1244.0;1044.0;1044.0;1056.0;696.0;1244.0;1256.0;1156.0;1144.0;1244.0;1044.0;1044.0;796.0;1144.0;1244.0;1156.0;1244.0;1203.0;1056.0;1103.0;1044.0;1256.0;360.0;460.0;743.0;843.0;1244.0;1156.0;1044.0;1056.0;796.0;1256.0;1244.0;1244.0;1044.0;1044.0;1056.0;1244.0;1244.0;1044.0;1044.0 2 41.0391:[C]([C])[C];55.054:[C]([C])([C])[C];57.0698:[C]([C])([C])[C];69.0702:[C]([C])[C]([C])[C];71.0852:[C]([C])[C]([C])[C];79.0549:[C]1[C][C][C]([C])[C]1;81.0696:[C]1[C][C][C]([C])[C]1;82.0725:[C]1[C][C][C]([C])[C]1;83.0856:[C]([C])[C][C]([C])[C];85.0665:C([C])([C]([C])[C])=O;85.1014:[C]([C])[C][C]([C])[C];93.0696:[C]1[C][C][C]([C][C])[C]1;95.0855:[C]1[C][C][C]([C][C])[C]1;96.089:[C]1[C][C][C]([C][C])[C]1;97.0643:[C][C]C([C]([C])[C])=O;97.1011:[C]1[C][C][C]([C][C])[C]1;107.085:[C]1[C][C][C][C]1[C]([C])[C];109.0642:[C]1[C][C][C][C]1[C]([C])[O];109.1007:[C]1[C][C][C][C]1[C]([C])[C];111.0799:[C]1[C][C][C][C]1[C]([C])[O];111.1176:[C]1[C][C][C][C]1[C]([C])[C];121.064:[C]1[C]C([C]([C])[C][C]1[C])=O;121.0996:[C]1[C][C][C]([C])[C]1[C]([C])[C];123.0801:[C]1[C]C([C]([C])[C][C]1[C])=O;123.1169:[C]1[C][C][C]([C])[C]1[C]([C])[C];125.0957:[C]1[C][C][C][C]1C([C])([C])[O];125.1303:[C]1[C][C][C]([C])[C]1[C]([C])[C];133.1006:[C]1[C][C]2[C]([C][C][C]([C])[C]2)[C]1;135.0817:[C]1[C]C([C]([C])[C]([C])[C]1[C])=O;135.1172:[C]1[C][C]2[C]([C][C][C]([C])[C]2)[C]1;136.12:[C]1[C][C]2[C]([C][C][C]([C])[C]2)[C]1;137.1337:[C]1[C][C][C]([C][C])[C]1[C]([C])[C];147.1168:[C]1[C][C]2[C]([C][C][C]([C])[C]2[C])[C]1;149.0965:[C]1[C]C([C]([C])[C]([C][C])[C]1[C])=O;149.1331:[C]1[C][C]2[C]([C][C][C]([C])[C]2[C])[C]1;163.1471:[C]1[C][C]2[C]([C][C][C]([C])[C]2[C][C])[C]1;201.1648:[C]1[C][C]2[C]([C][C]C3([C])[C]2[C][C][C][C]3[C])[C]1;217.158:[C]([C])[C]1C2([C])[C][C]C([C]([C])[C]2[C][C][C]1[C])=O;257.1874:[C]1[C][C][C]([C])C2([C])[C][C][C]3[C]([C])C([C][C]C3([C])[C]12)=O;257.2285:[C]1[C][C]2[C]([C][C]C3([C])[C]2[C][C][C]C3([C])[C])[C]1[C]([C])[C];272.2071:[C]1[C][C]C([C])([C])C2([C])[C][C][C]3[C]([C])C([C][C]C3([C])[C]12)=O;369.268:[C]1[C][C]2[C]([C][C]C3([C])[C]2[C][C][C]4C([C])([C][C][C]=O)[C][C][C]C43[C])[C]1[C]([C])[O];393.3476:[C]1[C][C]2[C]([C][C]C3([C])[C]2[C][C][C]4C5([C])[C][C][C]C([C])([C])[C]5[C][C]C43[C])[C]1[C]([C])[C];395.3671:[C]1[C][C]2[C]([C][C]C3([C])[C]2[C][C][C]4C5([C])[C][C][C]C([C])([C])[C]5[C][C]C43[C])[C]1[C]([C])[C];411.3598:[C]1[C][C]2[C]([C][C]C3([C])[C]2[C][C][C]4C5([C])[C][C]C(C([C])([C])[C]5[C][C]C43[C])=O)[C]1[C]([C])[C];412.3626:[C]1[C][C]2[C]([C][C]C3([C])[C]2[C][C][C]4C5([C])[C][C]C(C([C])([C])[C]5[C][C]C43[C])=O)[C]1[C]([C])[C];413.375:[C]1[C][C]2[C]([C][C]C3([C])[C]2[C][C][C]4C5([C])[C][C][C]C([C])([C])[C]5[C][C]C43[C])[C]1C([C])([C])[O];414.3731:[C]1[C][C]2[C]([C][C]C3([C])[C]2[C][C][C]4C5([C])[C][C][C]C([C])([C])[C]5[C][C]C43[C])[C]1C([C])([C])[O] 428.365430776 CNP0075588 C29H48O2 41.0391:[C3H5]+;55.054:[C4H6]+H+;57.0698:[C4H6+2H]+H+;69.0702:[C5H8]+H+;71.0852:[C5H8+2H]+H+;79.0549:[C6H9-2H]+;81.0696:[C6H9]+;82.0725:[C6H9]+H+;83.0856:[C6H10]+H+;85.0665:[C5H8O]+H+;85.1014:[C6H10+2H]+H+;93.0696:[C7H11-2H]+;95.0855:[C7H11]+;96.089:[C7H11]+H+;97.0643:[C6H10O-H]+;97.1011:[C7H11+H]+H+;107.085:[C8H12-H]+;109.0642:[C7H11O-2H]+;109.1007:[C8H12]+H+;111.0799:[C7H11O]+;111.1176:[C8H12+2H]+H+;121.064:[C8H11O-2H]+;121.0996:[C9H14-H]+;123.0801:[C8H11O]+;123.1169:[C9H14]+H+;125.0957:[C8H14O-H]+;125.1303:[C9H14+2H]+H+;133.1006:[C10H15-2H]+;135.0817:[C9H13O-2H]+;135.1172:[C10H15]+;136.12:[C10H15]+H+;137.1337:[C10H16]+H+;147.1168:[C11H17-2H]+;149.0965:[C10H15O-2H]+;149.1331:[C11H17]+;163.1471:[C12H19]+;201.1648:[C15H23-2H]+;217.158:[C15H23O-2H]+;257.1874:[C18H27O-2H]+;257.2285:[C19H30-H]+;272.2071:[C19H29O-H]+;369.268:[C25H39O2-2H]+;393.3476:[C29H46-H]+;395.3671:[C29H46]+H+;411.3598:[C29H46O]+H+;412.3626:[C29H46O+H]+H+;413.375:[C29H48O]+H+;414.3731:[C29H48O+H]+H+ UHFFFAOYSA OJMVXJYSICXKPQ 757.4272901936519 41.0391_122.8;55.054_129.0;57.0698_139.4;69.0702_160.3;71.0852_164.4;79.0549_174.8;81.0696_874.1;82.0725_83.3;83.0856_104.1;85.0665_87.4;85.1014_228.9;93.0696_541.1;95.0855_999.0;96.089_91.6;97.0643_181.1;97.1011_333.0;107.085_582.8;109.0642_95.7;109.1007_603.6;111.0799_141.5;111.1176_291.4;121.064_179.0;121.0996_416.2;123.0801_135.3;123.1169_291.4;125.0957_228.9;125.1303_131.1;133.1006_374.6;135.0817_249.7;135.1172_312.2;136.12_145.7;137.1337_102.0;147.1168_333.0;149.0965_204.0;149.1331_270.6;163.1471_208.1;201.1648_118.6;217.158_95.7;257.1874_133.2;257.2285_93.7;272.2071_85.3;369.268_93.7;393.3476_83.3;395.3671_437.1;411.3598_520.3;412.3626_145.7;413.375_312.2;414.3731_102.0 48 93 1833 1833_CNP0075588 0.7185482000714666 0.7662825648059733 InChI=1S/C29H48O2/c1-25(2)13-10-18-19(16-25)20-8-9-23-27(5)14-12-24(31)26(3,4)22(27)11-15-28(23,6)29(20,7)17-21(18)30/h18-20,22-24,31H,8-17H2,1-7H3 796.0;796.0;696.0;796.0;1492.0;696.0;1592.0;1156.0;1056.0;796.0;796.0;1244.0;696.0;1156.0;1144.0;1244.0;1044.0;1044.0;1392.0;1144.0;1244.0;1492.0;1392.0;796.0;1203.0;1103.0;1392.0;696.0;360.0;460.0;743.0;843.0;1244.0;1156.0;1044.0;1056.0;1044.0;1256.0;1244.0;1156.0;1056.0;1056.0;1492.0;1156.0;1592.0;1492.0;1244.0 2 41.0391:[C]([C])[C];55.054:[C]([C])([C])[C];57.0698:[C]([C])([C])[C];69.0702:C([C])([C])([C])[C];71.0852:C([C])([C])([C])[C];81.0696:[C][C][C][C]([C])[C];82.0725:[C][C][C][C]([C])[C];83.0856:[C]([C])C([C])([C])[C];85.0665:[C]([C])([C]([C])[C])[O];85.1014:[C]([C])C([C])([C])[C];93.0696:[C]1[C][C][C][C][C]1[C];95.0855:[C]1[C][C][C][C][C]1[C];96.089:[C]1[C][C][C][C][C]1[C];97.0643:[C]([C])C([C][C][C])=O;97.1011:[C]1[C][C][C][C][C]1[C];107.0494:[C]1[C]C([C][C]([C])[C]1)=O;109.0642:[C]1[C]C([C][C]([C])[C]1)=O;109.1007:[C]1[C][C][C][C]C1([C])[C];111.0799:[C]([C][C][C]=O)[C]([C])[C];111.1176:[C]1[C][C][C][C]C1([C])[C];121.064:[C]1[C][C]([C][C][C]1[C])[C]=O;121.0996:[C]1[C][C]C([C])([C])[C][C]1[C];123.0801:[C]1[C][C]([C][C][C]1[C])[C]=O;123.1169:[C]1[C][C]C([C])([C])[C][C]1[C];125.0957:[C]1[C][C]([C]([C])[C][C]1[C])[O];125.1303:[C]1[C][C]C([C])([C])[C][C]1[C];135.0817:[C]1[C][C]([C][C][C]1[C])C([C])=O;135.1172:[C]1[C][C]C([C])([C])[C]([C])[C]1[C];136.12:[C]1[C][C]C([C])([C])[C]([C])[C]1[C];137.1337:[C]1[C][C]C([C])([C])[C]([C])[C]1[C];149.0965:[C][C][C]1[C][C]([C])C([C][C]1[C])=O;149.1331:[C]1[C][C]C([C])([C])[C]([C][C])[C]1[C];163.1108:[C]1[C][C]([C]([C]C1([C])[C])[C])C([C])=O;163.1471:[C]([C][C][C]1[C]C([C])([C])[C][C][C]1)[C];175.1111:[C]1[C][C]2[C]([C][C]1[C])[C][C]([C])[C]C2=O;217.158:[C]1[C][C]2[C][C]([C])C([C]C2([C])C([C])([C][C])[C]1)=O;230.1644:[C]1[C][C]2[C]([C][C]([C])[C])[C]C([C]C2([C])[C]([C])[C]1)=O;257.1874:[C]1[C][C]2[C]3[C][C]([C])[C][C][C]3C([C]C2([C])C([C])([C])[C]1)=O;257.2285:[C]1[C][C][C]([C])C2([C])[C][C][C]3C([C])([C])[C][C][C]C3([C])[C]12;272.2071:[C]1[C][C]2[C]3[C][C]([C])[C][C][C]3C([C]C2([C])C([C])([C][C])[C]1)=O;369.268:[C]1[C][C]2[C]3[C][C]([C])[C][C][C]3C([C]C2([C])C4([C])[C][C][C]C([C])([C][C][C][O])[C]14)=O;393.3476:[C]1[C][C]2[C]3[C]C([C])([C])[C][C][C]3[C][C]C2([C])C4([C])[C][C][C]5C([C])([C])[C][C][C]C5([C])[C]14;395.3671:[C]1[C][C]2[C]3[C]C([C])([C])[C][C][C]3[C][C]C2([C])C4([C])[C][C][C]5C([C])([C])[C][C][C]C5([C])[C]14;411.3598:[C]1[C][C]2[C]3[C]C([C])([C])[C][C][C]3C([C]C2([C])C4([C])[C][C][C]5C([C])([C])[C][C][C]C5([C])[C]14)=O;412.3626:[C]1[C][C]2[C]3[C]C([C])([C])[C][C][C]3C([C]C2([C])C4([C])[C][C][C]5C([C])([C])[C][C][C]C5([C])[C]14)=O;413.375:[C]1[C][C]2[C]3[C]C([C])([C])[C][C][C]3[C][C]C2([C])C4([C])[C][C][C]5C([C])([C])[C]([C][C]C5([C])[C]14)[O];414.3731:[C]1[C][C]2[C]3[C]C([C])([C])[C][C][C]3[C][C]C2([C])C4([C])[C][C][C]5C([C])([C])[C]([C][C]C5([C])[C]14)[O] 428.365430776 CNP0291739 C29H48O2 41.0391:[C3H6-H]+;55.054:[C4H8-H]+;57.0698:[C4H8]+H+;69.0702:[C5H10-H]+;71.0852:[C5H10]+H+;81.0696:[C6H10-H]+;82.0725:[C6H10]+;83.0856:[C6H12-H]+;85.0665:[C5H10O-H]+;85.1014:[C6H12]+H+;93.0696:[C7H11-2H]+;95.0855:[C7H11]+;96.089:[C7H11]+H+;97.0643:[C6H8O]+H+;97.1011:[C7H11+H]+H+;107.0494:[C7H8O-H]+;109.0642:[C7H8O]+H+;109.1007:[C8H14-H]+;111.0799:[C7H11O]+;111.1176:[C8H14]+H+;121.064:[C8H11O-2H]+;121.0996:[C9H14-H]+;123.0801:[C8H11O]+;123.1169:[C9H14]+H+;125.0957:[C8H13O]+;125.1303:[C9H14+2H]+H+;135.0817:[C9H13O-2H]+;135.1172:[C10H16-H]+;136.12:[C10H16]+;137.1337:[C10H16]+H+;149.0965:[C10H14O-H]+;149.1331:[C11H18-H]+;163.1108:[C11H17O-2H]+;163.1471:[C12H20-H]+;175.1111:[C12H17O-2H]+;217.158:[C15H22O-H]+;230.1644:[C16H24O-2H]+;257.1874:[C18H27O-2H]+;257.2285:[C19H30-H]+;272.2071:[C19H29O-H]+;369.268:[C25H39O2-2H]+;393.3476:[C29H46-H]+;395.3671:[C29H46]+H+;411.3598:[C29H46O]+H+;412.3626:[C29H46O+H]+H+;413.375:[C29H48O]+H+;414.3731:[C29H48O+H]+H+ UHFFFAOYSA BUKKDMINTVJGJK 757.096037130582 41.0391_122.8;55.054_129.0;57.0698_139.4;69.0702_160.3;71.0852_164.4;81.0696_874.1;82.0725_83.3;83.0856_104.1;85.0665_87.4;85.1014_228.9;93.0696_541.1;95.0855_999.0;96.089_91.6;97.0643_181.1;97.1011_333.0;107.0494_291.4;109.0642_95.7;109.1007_603.6;111.0799_141.5;111.1176_291.4;121.064_179.0;121.0996_416.2;123.0801_135.3;123.1169_291.4;125.0957_228.9;125.1303_131.1;135.0817_249.7;135.1172_312.2;136.12_145.7;137.1337_102.0;149.0965_204.0;149.1331_270.6;163.1108_249.7;163.1471_208.1;175.1111_457.9;217.158_95.7;230.1644_89.5;257.1874_133.2;257.2285_93.7;272.2071_85.3;369.268_93.7;393.3476_83.3;395.3671_437.1;411.3598_520.3;412.3626_145.7;413.375_312.2;414.3731_102.0 47 93 1833 1833_CNP0291739 0.7136851175513789 0.7660630874603517 InChI=1S/C29H48O2/c1-7-21(19(2)3)9-8-20(4)24-14-17-29(31)26-11-10-22-18-23(30)12-15-27(22,5)25(26)13-16-28(24,29)6/h8-10,19-21,23-26,30-31H,7,11-18H2,1-6H3 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41.0391:[C]([C])[C];55.054:[C]=[C][C][C];57.0698:[C]([C])([C])[C];69.0702:[C]([C])[C][C]=[C];71.0852:[C]([C])([C])[C][C];79.0549:[C]=[C][C]([C])[C][C];81.0696:[C](=[C])[C][C]([C])[C];82.0725:[C](=[C])[C][C]([C])[C];83.0856:[C](=[C])[C][C]([C])[C];85.0665:[C](=[C])[C][C]([C])[O];85.1014:[C]([C])[C][C]([C])[C];91.0533:[C]1[C][C][C][C][C]1[C];93.0696:[C]=[C][C]([C])[C][C][C];95.0855:[C](=[C])[C]([C])[C]([C])[C];96.089:[C](=[C])[C]([C])[C]([C])[C];97.0643:[C]1[C][C][C]([C])[C]1[O];97.1011:[C](=[C])[C]([C])[C]([C])[C];105.0698:[C]1[C][C][C]C(=[C])[C]1[C];107.0494:[C]1[C][C]([C]C(=[C])[C]1)[O];107.085:[C]1[C][C][C]C(=[C])[C]1[C];109.0642:[C]1[C][C]([C]C(=[C])[C]1)[O];109.1007:[C](=[C][C][C])[C][C]([C])[C];111.0799:[C]1[C][C]([C][C][C]1[C])[O];111.1176:[C]([C])[C]([C]=[C])[C]([C])[C];119.0851:[C][C]=C1[C][C][C][C][C]1[C];121.064:[C][C]=C1[C][C]([C][C][C]1)[O];121.0996:[C][C]=C1[C][C][C][C][C]1[C];123.0801:[C]1[C][C]([C]C(=[C])[C]1[C])[O];123.1169:[C](=[C][C][C])[C]([C])[C]([C])[C];125.0957:[C]1[C][C]([C]C(=[C])[C]1[C])[O];125.1303:[C](=[C][C][C])[C]([C])[C]([C])[C];133.1006:[C]1[C]=[C]C([C])([C])[C]([C][C])[C]1;135.0817:[C]([C])[C]1[C][C][C][C]([C])[C]1[O];135.1172:[C](=[C][C]([C])[C])[C]([C])[C]([C])[C];136.12:[C](=[C][C]([C])[C])[C]([C])[C]([C])[C];137.1337:[C](=[C][C]([C])[C])[C]([C])[C]([C])[C];145.1001:[C]1[C]=C2[C][C][C][C]C2([C])[C][C]1;147.1168:[C]1[C]=C2[C][C][C][C]C2([C])[C][C]1;149.0965:[C]1[C]=C2[C][C]([C][C][C]2[C][C]1)[O];149.1331:[C](=[C][C]([C])[C][C])[C]([C])[C]([C])[C];159.1165:[C]1[C]=C2[C][C][C][C]C2([C])[C]([C])[C]1;161.0962:[C]1[C]=C2[C][C]([C][C][C]2[C]([C])[C]1)[O];163.1108:[C]1[C]=C2[C][C]([C][C]C2([C])[C][C]1)[O];163.1471:[C](=[C][C]([C])[C][C][C])[C]([C])[C]([C])[C];173.1319:[C]1[C]=C2[C][C][C][C]C2([C])[C]([C][C])[C]1;175.1111:[C]1[C]=C2[C][C]([C][C][C]2[C]([C][C])[C]1)[O];217.158:[C]1[C]=[C][C]([C])[C]2[C][C]C3([C])[C][C][C]C3([C]12)[O];230.1644:[C]1[C]=C2[C][C][C][C]C2([C])[C]3[C][C][C]([C])[C]([C]13)[O];257.1874:[C]1[C]=C2[C][C][C][C]C2([C])[C]3[C][C][C]([C])C([C][C])([C]13)[O];272.2071:[C]1[C]=C2[C][C][C][C]C2([C])[C]3[C][C]C4([C])[C][C][C]C4([C]13)[O];369.268:[C](=[C][C]([C])[C]1[C][C]C2([C]3[C][C]=C4[C][C]([C][C]C4([C])[C]3[C][C]C12[C])[O])[O])[C][C];393.3476:[C]([C])[C]([C]=[C][C]([C])[C]1[C][C][C]2[C]3[C][C]=C4[C][C][C][C]C4([C])[C]3[C][C]C12[C])[C]([C])[C];395.3671:[C]([C])[C]([C]=[C][C]([C])[C]1[C][C][C]2[C]3[C][C]=C4[C][C][C][C]C4([C])[C]3[C][C]C12[C])[C]([C])[C];411.3598:[C]([C])[C]([C]=[C][C]([C])[C]1[C][C]C2([C]3[C][C]=C4[C][C][C][C]C4([C])[C]3[C][C]C12[C])[O])[C]([C])[C];412.3626:[C]([C])[C]([C]=[C][C]([C])[C]1[C][C]C2([C]3[C][C]=C4[C][C][C][C]C4([C])[C]3[C][C]C12[C])[O])[C]([C])[C] 428.365430776 CNP0126056 C29H48O2 41.0391:[C3H6-H]+;55.054:[C4H6]+H+;57.0698:[C4H8]+H+;69.0702:[C5H8]+H+;71.0852:[C5H10]+H+;79.0549:[C6H9-2H]+;81.0696:[C6H10-H]+;82.0725:[C6H10]+;83.0856:[C6H10]+H+;85.0665:[C5H7O+H]+H+;85.1014:[C6H13]+;91.0533:[C7H9-2H]+;93.0696:[C7H11-2H]+;95.0855:[C7H12-H]+;96.089:[C7H12]+;97.0643:[C6H9O]+;97.1011:[C7H12]+H+;105.0698:[C8H10-H]+;107.0494:[C7H9O-2H]+;107.085:[C8H10]+H+;109.0642:[C7H9O]+;109.1007:[C8H14-H]+;111.0799:[C7H11O]+;111.1176:[C8H15]+;119.0851:[C9H12-H]+;121.064:[C8H11O-2H]+;121.0996:[C9H12]+H+;123.0801:[C8H12O-H]+;123.1169:[C9H16-H]+;125.0957:[C8H12O]+H+;125.1303:[C9H16]+H+;133.1006:[C10H14-H]+;135.0817:[C9H13O-2H]+;135.1172:[C10H17-2H]+;136.12:[C10H17-H]+;137.1337:[C10H17]+;145.1001:[C11H14-H]+;147.1168:[C11H14]+H+;149.0965:[C10H13O]+;149.1331:[C11H19-2H]+;159.1165:[C12H16-H]+;161.0962:[C11H15O-2H]+;163.1108:[C11H16O-H]+;163.1471:[C12H21-2H]+;173.1319:[C13H18-H]+;175.1111:[C12H17O-2H]+;217.158:[C15H21O]+;230.1644:[C16H22O]+;257.1874:[C18H26O-H]+;272.2071:[C19H27O]+H+;369.268:[C25H38O2-H]+;393.3476:[C29H44]+H+;395.3671:[C29H44+2H]+H+;411.3598:[C29H46O]+H+;412.3626:[C29H46O+H]+H+ UHFFFAOYSA SBSDFNLOLLBNPJ 756.8791909745531 41.0391_122.8;55.054_129.0;57.0698_139.4;69.0702_160.3;71.0852_164.4;79.0549_174.8;81.0696_874.1;82.0725_83.3;83.0856_104.1;85.0665_87.4;85.1014_228.9;91.0533_179.0;93.0696_541.1;95.0855_999.0;96.089_91.6;97.0643_181.1;97.1011_333.0;105.0698_707.6;107.0494_291.4;107.085_582.8;109.0642_95.7;109.1007_603.6;111.0799_141.5;111.1176_291.4;119.0851_160.3;121.064_179.0;121.0996_416.2;123.0801_135.3;123.1169_291.4;125.0957_228.9;125.1303_131.1;133.1006_374.6;135.0817_249.7;135.1172_312.2;136.12_145.7;137.1337_102.0;145.1001_374.6;147.1168_333.0;149.0965_204.0;149.1331_270.6;159.1165_478.7;161.0962_116.5;163.1108_249.7;163.1471_208.1;173.1319_228.9;175.1111_457.9;217.158_95.7;230.1644_89.5;257.1874_133.2;272.2071_85.3;369.268_93.7;393.3476_83.3;395.3671_437.1;411.3598_520.3;412.3626_145.7 55 93 1833 1833_CNP0126056 0.9584788595836188 0.7660086514466812 InChI=1S/C29H48O2/c1-17(2)18(3)8-9-19(4)24-16-26(31)27-21-10-11-22-20(5)25(30)13-15-28(22,6)23(21)12-14-29(24,27)7/h17-19,22-26,30-31H,5,8-16H2,1-4,6-7H3 796.0;796.0;696.0;796.0;348.0;1656.0;1244.0;896.0;796.0;696.0;348.0;1244.0;1144.0;1244.0;1044.0;1156.0;1244.0;1056.0;1044.0;1244.0;1144.0;796.0;1156.0;1244.0;1056.0;796.0;1244.0;696.0;1044.0;1156.0;1244.0;1056.0;1156.0;1244.0;1856.0;1044.0;1656.0;1520.0;1320.0;1244.0;1044.0;1256.0;1320.0;1244.0;1420.0;1392.0;1044.0;1044.0;1044.0;1156.0;1044.0;796.0;720.0;920.0;360.0;460.0 2 41.0391:[C]([C])[C];55.054:[C]([C])[C][C];57.0698:[C]([C])[C][C];69.0702:[C]([C])[C]([C])[C];71.0852:[C]([C])([C])[C][C];79.0549:[C]([C][C])[C][C]=[C];81.0696:[C]([C])[C]([C])[C][C];82.0725:[C][C][C]([C])[C][C];83.0856:[C][C][C]([C])[C][C];85.0665:[C][C][C]([C]=[C])[O];85.1014:[C]([C])([C])[C]([C])[C];95.0855:[C]([C][C][C])[C]([C])[C];96.089:[C]([C][C][C])[C]([C])[C];97.0643:[C]([C])([C])[C][C][C][O];97.1011:[C]([C][C][C])[C]([C])[C];105.0698:[C]1[C][C]C(=[C])[C][C]1[C];107.0494:[C]1[C][C](C(=[C])[C][C]1)[O];107.085:[C]1[C][C]C(=[C])[C][C]1[C];109.0642:[C]1[C][C](C(=[C])[C][C]1)[O];109.1007:[C]([C][C][C])[C]([C])[C][C];111.0799:[C]1[C][C](C(=[C])[C][C]1)[O];111.1176:[C]([C][C]([C])[C][C])[C][C];119.0851:[C]1[C][C]C(=[C])[C]([C])[C]1[C];121.064:[C]1[C][C](C(=[C])[C]([C])[C]1)[O];121.0996:[C]1[C][C]C(=[C])[C]([C])[C]1[C];123.0801:[C]1[C][C](C(=[C])[C][C]1[C])[O];123.1169:[C]([C][C]([C])[C][C])[C]([C])[C];125.0957:[C]1[C][C](C(=[C])[C][C]1[C])[O];125.1303:[C]([C][C]([C])[C][C])[C]([C])[C];133.1006:[C]([C])[C]1C(=[C])[C][C][C][C]1[C];135.0817:[C]([C])[C]1C(=[C])[C]([C][C][C]1)[O];135.1172:[C]([C])[C]1C(=[C])[C][C][C][C]1[C];136.12:[C]([C])[C]1C(=[C])[C][C][C][C]1[C];137.1337:[C]([C][C]([C])[C][C])[C]([C])[C][C];147.1168:[C]1[C][C][C]([C][C])C([C])([C][C])[C]1;149.0965:[C]1[C][C][C]=C2[C]([C][C]C12[C])[O];149.1331:[C]1[C][C][C]([C][C])C([C])([C][C])[C]1;157.1009:[C]1[C][C][C]C2([C])[C][C][C]C(=[C])[C]12;159.1165:[C]1[C][C][C]C2([C])[C][C][C]C(=[C])[C]12;161.0962:[C]1[C][C]C([C])=C2[C]([C][C]C12[C])[O];163.1108:[C]1[C][C]C([C])=C2[C]([C][C]C12[C])[O];163.1471:[C]([C][C]([C])[C]([C])[C])[C]([C])[C][C][C];173.1319:[C]1[C][C][C]([C])C2([C])[C][C][C]C(=[C])[C]12;175.1111:[C]1[C][C][C]=C2[C]([C][C]([C][C])C12[C])[O];186.1367:[C]1[C][C][C]([C][C])C2([C])[C][C][C]C(=[C])[C]12;201.1648:[C]1[C]C=2[C]([C][C][C]([C])[C]2)C([C])([C])[C]1[C]=[C];217.158:[C]1[C]C=2[C]([C][C]C3([C])[C][C][C](C23)[O])[C]([C])[C]1;230.1644:[C]1[C]C=2[C]([C][C][C]([C])[C]2)[C]3[C][C][C](C(=[C])[C]13)[O];257.1874:[C]1[C]C=2[C]([C][C]C3([C])[C][C][C](C23)[O])C([C])([C])[C]1[C]=[C];257.2285:[C]([C][C]([C])[C]([C])[C])[C]([C])[C]1[C][C]C2=[C][C][C][C]C12[C];272.2071:[C]1[C]C=2[C]([C][C]C3([C])[C]([C][C](C23)[O])[C][C])[C]([C])[C]1[C]=[C];369.268:[C]([C][C])[C]([C])[C]1[C][C](C2=C3[C][C][C]4C(=[C])[C]([C][C]C4([C])[C]3[C][C]C12[C])[O])[O];393.3476:[C]([C][C]([C])[C]([C])[C])[C]([C])[C]1[C][C]C2=C3[C][C][C]4C(=[C])[C][C][C]C4([C])[C]3[C][C]C12[C];395.3671:[C]([C][C]([C])[C]([C])[C])[C]([C])[C]1[C][C]C2=C3[C][C][C]4C(=[C])[C][C][C]C4([C])[C]3[C][C]C12[C];411.3598:[C]([C][C]([C])[C]([C])[C])[C]([C])[C]1[C][C](C2=C3[C][C][C]4C(=[C])[C][C][C]C4([C])[C]3[C][C]C12[C])[O];412.3626:[C]([C][C]([C])[C]([C])[C])[C]([C])[C]1[C][C](C2=C3[C][C][C]4C(=[C])[C][C][C]C4([C])[C]3[C][C]C12[C])[O] 428.365430776 CNP0255672 C29H48O2 41.0391:[C3H6-H]+;55.054:[C4H8-H]+;57.0698:[C4H8]+H+;69.0702:[C5H10-H]+;71.0852:[C5H11]+;79.0549:[C6H7]+;81.0696:[C6H11-2H]+;82.0725:[C6H12-2H]+;83.0856:[C6H12-H]+;85.0665:[C5H8O]+H+;85.1014:[C6H13]+;95.0855:[C7H13-2H]+;96.089:[C7H13-H]+;97.0643:[C6H11O-2H]+;97.1011:[C7H13]+;105.0698:[C8H10-H]+;107.0494:[C7H9O-2H]+;107.085:[C8H10]+H+;109.0642:[C7H9O]+;109.1007:[C8H15-2H]+;111.0799:[C7H9O+H]+H+;111.1176:[C8H16-H]+;119.0851:[C9H12-H]+;121.064:[C8H11O-2H]+;121.0996:[C9H12]+H+;123.0801:[C8H12O-H]+;123.1169:[C9H17-2H]+;125.0957:[C8H12O]+H+;125.1303:[C9H17]+;133.1006:[C10H14-H]+;135.0817:[C9H13O-2H]+;135.1172:[C10H14]+H+;136.12:[C10H14+H]+H+;137.1337:[C10H19-2H]+;147.1168:[C11H17-2H]+;149.0965:[C10H13O]+;149.1331:[C11H17]+;157.1009:[C12H15-2H]+;159.1165:[C12H15]+;161.0962:[C11H15O-2H]+;163.1108:[C11H15O]+;163.1471:[C12H21-2H]+;173.1319:[C13H17]+;175.1111:[C12H17O-2H]+;186.1367:[C14H19-H]+;201.1648:[C15H20]+H+;217.158:[C15H21O]+;230.1644:[C16H21O]+H+;257.1874:[C18H25O]+;257.2285:[C19H30-H]+;272.2071:[C19H27O]+H+;369.268:[C25H38O2-H]+;393.3476:[C29H44]+H+;395.3671:[C29H44+2H]+H+;411.3598:[C29H46O]+H+;412.3626:[C29H46O+H]+H+ UHFFFAOYSA DHNHSTJJCDCEIQ 756.82540756342 41.0391_122.8;55.054_129.0;57.0698_139.4;69.0702_160.3;71.0852_164.4;79.0549_174.8;81.0696_874.1;82.0725_83.3;83.0856_104.1;85.0665_87.4;85.1014_228.9;95.0855_999.0;96.089_91.6;97.0643_181.1;97.1011_333.0;105.0698_707.6;107.0494_291.4;107.085_582.8;109.0642_95.7;109.1007_603.6;111.0799_141.5;111.1176_291.4;119.0851_160.3;121.064_179.0;121.0996_416.2;123.0801_135.3;123.1169_291.4;125.0957_228.9;125.1303_131.1;133.1006_374.6;135.0817_249.7;135.1172_312.2;136.12_145.7;137.1337_102.0;147.1168_333.0;149.0965_204.0;149.1331_270.6;157.1009_249.7;159.1165_478.7;161.0962_116.5;163.1108_249.7;163.1471_208.1;173.1319_228.9;175.1111_457.9;186.1367_91.6;201.1648_118.6;217.158_95.7;230.1644_89.5;257.1874_133.2;257.2285_93.7;272.2071_85.3;369.268_93.7;393.3476_83.3;395.3671_437.1;411.3598_520.3;412.3626_145.7 56 93 1833 1833_CNP0255672 0.9369517168666572 0.7638282069955005 InChI=1S/C29H48O2/c1-24(2)11-15-29(19-30)16-14-27(5)22-9-10-25(3)17-20(31)7-8-21(25)26(22,4)12-13-28(27,6)23(29)18-24/h21-23,30H,7-19H2,1-6H3 796.0;796.0;696.0;796.0;696.0;1592.0;1492.0;1392.0;796.0;1392.0;1244.0;696.0;1144.0;1144.0;1539.0;1439.0;1392.0;1044.0;1392.0;1244.0;1244.0;1144.0;796.0;1303.0;1044.0;696.0;1103.0;1244.0;360.0;460.0;743.0;843.0;1244.0;1144.0;796.0;1044.0;696.0;1244.0;1144.0;1044.0;1044.0;1492.0;1156.0;1244.0;1044.0;1439.0;1244.0 2 41.0391:[C]([C])[C];55.054:[C]([C])([C])[C];57.0698:[C]([C])([C])[C];69.0702:C([C])([C])([C])[C];71.0852:C([C])([C])([C])[C];81.0696:[C][C][C]([C])[C][C];82.0725:[C][C][C]([C])[C][C];83.0856:[C][C]C([C])([C])[C];85.0665:[C]([C])[C]([C])[C][O];85.1014:[C][C]C([C])([C])[C];93.0696:[C]1[C][C][C][C]([C])[C]1;95.0855:[C]1[C][C][C][C]([C])[C]1;96.089:[C]([C])C([C])([C])[C][C];97.0643:C([C])([C][C]([C])[C])=O;97.1011:[C]([C])C([C])([C])[C][C];107.0494:[C]1[C]C([C][C]([C])[C]1)=O;107.085:[C]1[C]C([C])([C])[C][C][C]1;109.0642:[C]1[C]C([C][C]([C])[C]1)=O;109.1007:[C]1[C]C([C])([C])[C][C][C]1;111.0799:[C]1[C]C([C][C]([C])[C]1)=O;111.1176:[C]1[C]C([C])([C])[C][C][C]1;121.064:[C]1[C]C([C][C]([C][C])[C]1)=O;121.0996:[C]1[C]C([C])([C])[C][C][C]1[C];123.0801:[C]1[C]C([C]C([C])([C])[C]1)=O;123.1169:[C]1[C]C([C])([C])[C][C][C]1[C];125.0957:[C]1[C]C([C]C([C])([C])[C]1)=O;125.1303:[C]1[C]C([C])([C])[C][C][C]1[C];135.1172:[C]1[C]C([C])([C])[C][C][C]1[C][C];136.12:[C]1[C]C([C])([C])[C][C][C]1[C][C];137.1337:[C]1[C]C([C])([C])[C][C][C]1[C][C];149.0965:[C]1[C][C][C]([C])[C]C1([C])[C][C]=O;149.1331:[C]1[C]C([C])([C])[C][C]C1([C][C])[C];161.0962:[C]1[C]C([C][C]2[C][C][C][C]([C])[C]12)=O;163.1108:[C]1[C]C([C][C]2[C][C][C][C]([C])[C]12)=O;163.1471:[C]1[C][C][C]C2([C])[C][C][C][C]([C])[C]12;175.1111:[C]1[C]C([C][C]2[C][C][C]C([C])([C])[C]12)=O;230.1644:[C]1[C][C]2C([C])([C][C][C]([C])[C]2[C])[C]C1([C])[C][C]=O;257.1874:[C]1[C]C([C][C]2[C][C][C]3C([C])([C][C][C]([C])C3([C])[C])[C]12)=O;257.2285:[C]1[C][C]([C])[C]C2([C])[C][C][C]3[C][C]C([C])([C])[C][C]3C12[C];272.2071:[C]1[C]C([C][C]2[C][C][C]3C([C])([C][C][C]([C])C3([C])[C][C])[C]12)=O;369.268:[C]1[C]C([C][C]2[C][C][C]3C([C])([C][C]C4([C])[C]([C])C([C][C])([C][C]C34[C])[C][O])[C]12)=O;393.3476:[C]1[C][C][C]C2([C])[C][C][C]3C([C])([C][C]C4([C])[C]5[C]C([C])([C])[C][C]C5([C][C]C34[C])[C])[C]12;395.3671:[C]1[C][C][C]C2([C])[C][C][C]3C([C])([C][C]C4([C])[C]5[C]C([C])([C])[C][C]C5([C][C]C34[C])[C])[C]12;411.3598:[C]1[C]C([C]C2([C])[C][C][C]3C([C])([C][C]C4([C])[C]5[C]C([C])([C])[C][C]C5([C][C]C34[C])[C])[C]12)=O;412.3626:[C]1[C]C([C]C2([C])[C][C][C]3C([C])([C][C]C4([C])[C]5[C]C([C])([C])[C][C]C5([C][C]C34[C])[C])[C]12)=O;413.375:[C]1[C][C][C]C2([C])[C][C][C]3C([C])([C][C]C4([C])[C]5[C]C([C])([C])[C][C]C5([C][C]C34[C])[C][O])[C]12;414.3731:[C]1[C][C][C]C2([C])[C][C][C]3C([C])([C][C]C4([C])[C]5[C]C([C])([C])[C][C]C5([C][C]C34[C])[C][O])[C]12 428.365430776 CNP0203884 C29H48O2 41.0391:[C3H6-H]+;55.054:[C4H8-H]+;57.0698:[C4H8]+H+;69.0702:[C5H10-H]+;71.0852:[C5H10]+H+;81.0696:[C6H10-H]+;82.0725:[C6H10]+;83.0856:[C6H12-H]+;85.0665:[C5H9O]+;85.1014:[C6H12]+H+;93.0696:[C7H10-H]+;95.0855:[C7H10]+H+;96.089:[C7H12]+;97.0643:[C6H9O]+;97.1011:[C7H12]+H+;107.0494:[C7H9O-2H]+;107.085:[C8H12-H]+;109.0642:[C7H10O-H]+;109.1007:[C8H12]+H+;111.0799:[C7H10O]+H+;111.1176:[C8H12+2H]+H+;121.064:[C8H11O-2H]+;121.0996:[C9H14-H]+;123.0801:[C8H12O-H]+;123.1169:[C9H14]+H+;125.0957:[C8H12O]+H+;125.1303:[C9H14+2H]+H+;135.1172:[C10H16-H]+;136.12:[C10H16]+;137.1337:[C10H16]+H+;149.0965:[C10H14O-H]+;149.1331:[C11H18-H]+;161.0962:[C11H15O-2H]+;163.1108:[C11H15O]+;163.1471:[C12H18]+H+;175.1111:[C12H17O-2H]+;230.1644:[C16H24O-2H]+;257.1874:[C18H27O-2H]+;257.2285:[C19H30-H]+;272.2071:[C19H29O-H]+;369.268:[C25H39O2-2H]+;393.3476:[C29H47-2H]+;395.3671:[C29H47]+;411.3598:[C29H46O]+H+;412.3626:[C29H46O+H]+H+;413.375:[C29H48O]+H+;414.3731:[C29H48O+H]+H+ UHFFFAOYSA JHZYXZPWRQYVNU 754.6711032258415 41.0391_122.8;55.054_129.0;57.0698_139.4;69.0702_160.3;71.0852_164.4;81.0696_874.1;82.0725_83.3;83.0856_104.1;85.0665_87.4;85.1014_228.9;93.0696_541.1;95.0855_999.0;96.089_91.6;97.0643_181.1;97.1011_333.0;107.0494_291.4;107.085_582.8;109.0642_95.7;109.1007_603.6;111.0799_141.5;111.1176_291.4;121.064_179.0;121.0996_416.2;123.0801_135.3;123.1169_291.4;125.0957_228.9;125.1303_131.1;135.1172_312.2;136.12_145.7;137.1337_102.0;149.0965_204.0;149.1331_270.6;161.0962_116.5;163.1108_249.7;163.1471_208.1;175.1111_457.9;230.1644_89.5;257.1874_133.2;257.2285_93.7;272.2071_85.3;369.268_93.7;393.3476_83.3;395.3671_437.1;411.3598_520.3;412.3626_145.7;413.375_312.2;414.3731_102.0 47 93 1833 1833_CNP0203884 0.7091232230968538 0.7628900783322355 InChI=1S/C29H48O2/c1-18(2)19(3)7-8-20(4)27-13-14-28-26-11-9-22-17-23(31-21(5)30)10-12-24(22)25(26)15-16-29(27,28)6/h9,18-20,23-28H,7-8,10-17H2,1-6H3 796.0;796.0;696.0;796.0;348.0;1244.0;1044.0;896.0;796.0;1439.0;348.0;1256.0;1056.0;1044.0;1044.0;1320.0;1044.0;696.0;1256.0;1256.0;1056.0;1056.0;1044.0;1156.0;796.0;796.0;696.0;1492.0;1256.0;1244.0;1056.0;1044.0;1044.0;1156.0;1044.0;1044.0;1256.0;1056.0;1539.0;1044.0;1044.0;1044.0;1256.0;1056.0;1056.0;1044.0;1256.0;1256.0;1056.0;1044.0;1492.0;1256.0;1144.0;1044.0;1056.0;1156.0;1244.0;808.0;1044.0;1439.0;796.0;843.0;743.0;743.0;843.0 2 41.0391:[C]([C])[C];55.054:[C]([C])[C][C];57.0698:[C]([C])[C][C];69.0702:[C]([C])[C]([C])[C];71.0852:[C]([C])([C])[C][C];79.0549:[C]1[C][C][C]([C])[C]1;81.0696:[C]1[C][C][C]([C])[C]1;82.0725:[C][C][C]([C])[C][C];83.0856:[C][C][C]([C])[C][C];85.0665:[C]([C])O[C]([C])[C];85.1014:[C]([C])([C])[C]([C])[C];91.0533:[C]1[C][C][C]C(=[C])[C]1;93.0696:[C]1[C][C][C]C(=[C])[C]1;95.0855:[C]1[C][C]C([C])([C])[C]1;96.089:[C]1[C][C]C([C])([C])[C]1;97.0643:[C]1[C][C]([C][C][C]1)[O];97.1011:[C]([C])[C]([C])[C][C][C];101.0591:C([C])(=O)O[C]([C])[C];105.0698:[C][C]=C1[C][C][C][C][C]1;107.0494:[C]1[C][C]([C]C(=[C])[C]1)[O];107.085:[C][C]=C1[C][C][C][C][C]1;109.0642:[C]1[C][C]([C]C(=[C])[C]1)[O];109.1007:[C]1[C][C]([C][C])[C]([C])[C]1;111.0799:[C]1[C][C]([C]C(=[C])[C]1)[O];111.1176:[C]([C][C]([C])[C][C])[C][C];113.0593:[C][C][C]([C])OC([C])=O;115.0755:[C][C][C]([C])OC([C])=O;119.0851:[C]1[C]=[C][C]([C])[C]([C][C])[C]1;121.064:[C][C]=C1[C][C]([C][C][C]1)[O];121.0996:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;123.0801:[C][C]=C1[C][C]([C][C][C]1)[O];123.1169:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;125.0602:C([C])(=O)O[C]([C])[C][C]=[C];125.0957:[C][C]=C1[C][C]([C][C][C]1)[O];125.1303:[C]([C][C]([C])[C][C])[C]([C])[C];126.0621:C([C])(=O)O[C]([C])[C][C]=[C];131.0854:[C]1[C]=C2[C][C][C][C][C]2[C][C]1;133.1006:[C]1[C]=C2[C][C][C][C][C]2[C][C]1;135.0817:[C]1[C][C]([C]C(=[C])[C]1)O[C][C];135.1172:[C]1[C][C]C2([C])[C][C][C][C][C]12;136.12:[C]1[C][C]C2([C])[C][C][C][C][C]12;137.1337:[C]1[C][C]([C]([C])[C])C([C])([C])[C]1;145.1001:[C]1[C]=C2[C][C][C][C][C]2[C]([C])[C]1;147.1168:[C]1[C]=C2[C][C][C][C][C]2[C]([C])[C]1;149.0965:[C]1[C]=C2[C][C]([C][C][C]2[C][C]1)[O];149.1331:[C]1[C][C]C2([C])[C][C][C][C]([C])[C]12;159.1165:[C]1[C]=C2[C][C][C][C][C]2[C]([C][C])[C]1;161.0962:[C]1[C]=C2[C][C]([C][C][C]2[C]([C])[C]1)[O];163.1108:[C]1[C]=C2[C][C]([C][C][C]2[C]([C])[C]1)[O];163.1471:[C]1[C][C]([C][C])C2([C])[C][C][C][C][C]12;173.1319:[C]1[C]=C([C])[C]([C])[C]2[C][C][C]([C])[C][C]12;175.1111:[C]1[C]=C2[C][C]([C][C][C]2[C]([C][C])[C]1)[O];186.1367:[C]1[C]=[C][C][C]2[C][C]C3([C])[C][C][C][C]3[C]12;201.1648:[C]1[C]=[C][C]([C])[C]2[C][C]C3([C])[C][C][C][C]3[C]12;217.158:[C]1[C]=C2[C][C]([C][C][C]2[C]3[C][C][C]([C])[C][C]13)[O];230.1644:[C]1[C]=C2[C][C]([C][C][C]2[C]3[C][C][C]([C])[C]([C])[C]13)[O];255.2105:[C]1[C]=C([C])[C]([C])[C]2[C][C]C3([C])[C]([C][C][C]3[C]12)[C]([C])[C];257.1874:[C]1[C]=C2[C][C]([C][C][C]2[C]3[C][C]C4([C])[C][C][C][C]4[C]13)[O];257.2285:[C]1[C]=C([C])[C]([C])[C]2[C][C]C3([C])[C]([C][C][C]3[C]12)[C]([C])[C];272.2071:[C]1[C]=C2[C][C]([C][C][C]2[C]3[C][C][C]([C])[C]([C][C])[C]13)O[C][C];369.268:[C]([C][C])[C]([C])[C]1[C][C][C]2[C]3[C][C]=C4[C][C]([C][C][C]4[C]3[C][C]C12[C])OC([C])=O;411.3598:[C]([C][C]([C])[C]([C])[C])[C]([C])[C]1[C][C][C]2[C]3[C][C]=C4[C][C]([C][C][C]4[C]3[C][C]C12[C])O[C][C];412.3626:[C]([C][C]([C])[C]([C])[C])[C]([C])[C]1[C][C][C]2[C]3[C][C]=C4[C][C]([C][C][C]4[C]3[C][C]C12[C])O[C][C];413.375:[C]([C][C]([C])[C]([C])[C])[C]([C])[C]1[C][C][C]2[C]3[C][C]=C4[C][C]([C][C][C]4[C]3[C][C]C12[C])O[C][C];414.3731:[C]([C][C]([C])[C]([C])[C])[C]([C])[C]1[C][C][C]2[C]3[C][C]=C4[C][C]([C][C][C]4[C]3[C][C]C12[C])O[C][C] 428.365430776 CNP0318818 C29H48O2 41.0391:[C3H6-H]+;55.054:[C4H8-H]+;57.0698:[C4H8]+H+;69.0702:[C5H10-H]+;71.0852:[C5H11]+;79.0549:[C6H9-2H]+;81.0696:[C6H9]+;82.0725:[C6H12-2H]+;83.0856:[C6H12-H]+;85.0665:[C5H8O]+H+;85.1014:[C6H13]+;91.0533:[C7H9-2H]+;93.0696:[C7H9]+;95.0855:[C7H11]+;96.089:[C7H11]+H+;97.0643:[C6H8O]+H+;97.1011:[C7H13]+;101.0591:[C5H8O2]+H+;105.0698:[C8H11-2H]+;107.0494:[C7H9O-2H]+;107.085:[C8H11]+;109.0642:[C7H9O]+;109.1007:[C8H13]+;111.0799:[C7H9O+H]+H+;111.1176:[C8H16-H]+;113.0593:[C6H10O2-H]+;115.0755:[C6H10O2]+H+;119.0851:[C9H12-H]+;121.064:[C8H11O-2H]+;121.0996:[C9H15-2H]+;123.0801:[C8H11O]+;123.1169:[C9H15]+;125.0602:[C7H9O2]+;125.0957:[C8H11O+H]+H+;125.1303:[C9H17]+;126.0621:[C7H9O2]+H+;131.0854:[C10H13-2H]+;133.1006:[C10H13]+;135.0817:[C9H12O-H]+;135.1172:[C10H15]+;136.12:[C10H15]+H+;137.1337:[C10H17]+;145.1001:[C11H15-2H]+;147.1168:[C11H15]+;149.0965:[C10H13O]+;149.1331:[C11H17]+;159.1165:[C12H17-2H]+;161.0962:[C11H15O-2H]+;163.1108:[C11H15O]+;163.1471:[C12H19]+;173.1319:[C13H18-H]+;175.1111:[C12H17O-2H]+;186.1367:[C14H19-H]+;201.1648:[C15H21]+;217.158:[C15H21O]+;230.1644:[C16H23O-H]+;255.2105:[C19H29-2H]+;257.1874:[C18H26O-H]+;257.2285:[C19H29]+;272.2071:[C19H28O]+;369.268:[C25H38O2-H]+;411.3598:[C29H48O-H]+;412.3626:[C29H48O]+;413.375:[C29H48O]+H+;414.3731:[C29H48O+H]+H+ UHFFFAOYSA SWIHSQOEXGOMLQ 753.7442212557992 41.0391_122.8;55.054_129.0;57.0698_139.4;69.0702_160.3;71.0852_164.4;79.0549_174.8;81.0696_874.1;82.0725_83.3;83.0856_104.1;85.0665_87.4;85.1014_228.9;91.0533_179.0;93.0696_541.1;95.0855_999.0;96.089_91.6;97.0643_181.1;97.1011_333.0;101.0591_147.8;105.0698_707.6;107.0494_291.4;107.085_582.8;109.0642_95.7;109.1007_603.6;111.0799_141.5;111.1176_291.4;113.0593_89.5;115.0755_137.4;119.0851_160.3;121.064_179.0;121.0996_416.2;123.0801_135.3;123.1169_291.4;125.0602_124.9;125.0957_228.9;125.1303_131.1;126.0621_83.3;131.0854_228.9;133.1006_374.6;135.0817_249.7;135.1172_312.2;136.12_145.7;137.1337_102.0;145.1001_374.6;147.1168_333.0;149.0965_204.0;149.1331_270.6;159.1165_478.7;161.0962_116.5;163.1108_249.7;163.1471_208.1;173.1319_228.9;175.1111_457.9;186.1367_91.6;201.1648_118.6;217.158_95.7;230.1644_89.5;255.2105_99.9;257.1874_133.2;257.2285_93.7;272.2071_85.3;369.268_93.7;411.3598_520.3;412.3626_145.7;413.375_312.2;414.3731_102.0 65 93 1833 1833_CNP0318818 0.7441396257659287 0.7620465791311346 InChI=1S/C29H48O2/c1-24(2)13-7-8-20-19(24)10-16-27(5)25(20,3)15-12-23-26(27,4)14-9-22-21-11-17-29(22,23)18-31-28(21,6)30/h19-23,30H,7-18H2,1-6H3 796.0;796.0;696.0;796.0;696.0;1492.0;1392.0;796.0;1404.0;696.0;1244.0;1044.0;1044.0;1504.0;1144.0;1392.0;1244.0;796.0;1504.0;696.0;1492.0;1392.0;1156.0;1244.0;1056.0;796.0;1044.0;1256.0;696.0;1044.0;1492.0;1156.0;1392.0;1392.0;796.0;1492.0;1156.0;1392.0;1504.0;1392.0;1156.0;1244.0;1056.0;1244.0;1280.0;1080.0;360.0;460.0;720.0;820.0 2 41.0391:[C][C][C];55.054:[C]([C])([C])[C];57.0698:[C]([C])([C])[C];69.0702:[C]([C])[C]([C])[C];71.0852:[C]([C])[C]([C])[C];81.0696:[C]([C])[C]([C])[C][C];82.0725:[C]([C])[C]([C])[C][C];83.0856:[C][C][C][C]([C])[C];85.0665:[C][C][C][C]([C])[O];85.1014:[C][C][C][C]([C])[C];93.0696:[C]1[C][C][C]([C])[C][C]1;95.0855:[C]1[C][C][C]([C])[C][C]1;96.089:[C]1[C][C][C]([C])[C][C]1;97.0643:[C]([C])([C][C])[C]([C])[O];97.1011:[C]1[C][C][C]([C])[C][C]1;101.0591:[C]([C])C([C])([O])O[C];107.085:[C]1[C][C][C]([C])[C]([C])[C]1;109.1007:[C]1[C][C]C([C])([C])[C][C]1;111.0799:[C][C][C]([C][C])[C]([C])[O];111.1176:[C]1[C][C]C([C])([C])[C][C]1;113.0593:[C]([C])[C]C([C])([O])O[C];115.0755:[C][C][C]C([C])([O])O[C];121.064:[C]1[C][C]2[C][C]1[C]O[C]2[C];121.0996:[C]1[C][C][C]([C])[C]([C][C])[C]1;123.0801:[C]1[C][C]2[C][C]1[C]O[C]2[C];123.1169:[C]1[C][C]C([C])([C])[C]([C])[C]1;125.0602:[C]1[C][C]2[C][C]1[C]O[C]2[O];125.0957:[C]1[C][C]2[C][C]1[C]O[C]2[C];125.1303:[C]1[C][C]C([C])([C])[C]([C])[C]1;126.0621:[C]1[C][C]2[C][C]1[C]O[C]2[O];133.1006:[C]1[C][C]2[C][C][C][C]2[C][C]1[C];135.0817:[C]1[C][C]2[C]([C])[C]1[C]O[C]2[C];135.1172:[C]1[C][C]2[C][C][C][C]2[C][C]1[C];136.12:[C]([C])[C]1[C][C][C][C]([C])[C]1[C];137.1337:[C]1[C][C]C([C])([C])[C]([C][C])[C]1;147.1168:[C]1[C][C]2[C][C][C][C]2[C]([C])[C]1[C];149.0965:[C][C][C]1[C]2[C][C][C]1[C]O[C]2[C];149.1331:[C]1[C][C]2[C][C][C][C]2[C]([C])[C]1[C];163.1108:[C]1[C][C]2[C][C][C]C2([C][O])[C][C]1[C];163.1471:[C]1[C][C]2[C][C][C][C]2[C]([C][C])[C]1[C];217.158:[C]1[C][C]2[C]3[C][C]C2([C]O[C]3[C])[C]([C][C])[C]1[C];257.2285:[C]1[C][C][C]([C])[C]2[C][C]C3([C])C([C])([C][C][C]C3([C])[C])[C]12;272.2071:[C]1[C][C]2[C]3[C][C]C2([C]O[C]3[C])[C]4[C][C][C]([C])[C]([C])C14[C];369.268:[C]1[C][C]2[C]3[C][C]C2([C]OC3([C])[O])[C]4[C][C]C5([C])[C][C]([C][C]C5([C])C14[C])[C][C];393.3476:[C]1[C][C]C([C])([C])[C]2[C][C]C3([C])C([C])([C][C][C]4C3([C])[C][C][C]5[C]([C][C]C54[C])[C][C])[C]12;395.3671:[C]1[C][C]C([C])([C])[C]2[C][C]C3([C])C([C])([C][C][C]4C3([C])[C][C][C]5[C]([C][C]C54[C])[C][C])[C]12;411.3598:[C]1[C][C]C([C])([C])[C]2[C][C]C3([C])C([C])([C][C][C]4C3([C])[C][C][C]5[C]6[C][C]C54[C]O[C]6[C])[C]12;412.3626:[C]1[C][C]C([C])([C])[C]2[C][C]C3([C])C([C])([C][C][C]4C3([C])[C][C][C]5[C]6[C][C]C54[C]O[C]6[C])[C]12;413.375:[C]1[C][C]C([C])([C])[C]2[C][C]C3([C])C([C])([C][C][C]4C3([C])[C][C][C]5[C]([C][C]C54[C])[C]([C])[O])[C]12;414.3731:[C]1[C][C]C([C])([C])[C]2[C][C]C3([C])C([C])([C][C][C]4C3([C])[C][C][C]5[C]([C][C]C54[C])[C]([C])[O])[C]12 428.365430776 CNP0331027 C29H48O2 41.0391:[C3H6-H]+;55.054:[C4H8-H]+;57.0698:[C4H8]+H+;69.0702:[C5H10-H]+;71.0852:[C5H10]+H+;81.0696:[C6H10-H]+;82.0725:[C6H10]+;83.0856:[C6H12-H]+;85.0665:[C5H9O]+;85.1014:[C6H12]+H+;93.0696:[C7H11-2H]+;95.0855:[C7H11]+;96.089:[C7H11]+H+;97.0643:[C6H10O-H]+;97.1011:[C7H11+H]+H+;101.0591:[C5H9O2]+;107.085:[C8H13-2H]+;109.1007:[C8H14-H]+;111.0799:[C7H12O-H]+;111.1176:[C8H14]+H+;113.0593:[C6H10O2-H]+;115.0755:[C6H11O2]+;121.064:[C8H10O-H]+;121.0996:[C9H15-2H]+;123.0801:[C8H10O]+H+;123.1169:[C9H16-H]+;125.0602:[C7H9O2]+;125.0957:[C8H10O+2H]+H+;125.1303:[C9H16]+H+;126.0621:[C7H9O2]+H+;133.1006:[C10H14-H]+;135.0817:[C9H12O-H]+;135.1172:[C10H14]+H+;136.12:[C10H16]+;137.1337:[C10H18-H]+;147.1168:[C11H16-H]+;149.0965:[C10H14O-H]+;149.1331:[C11H16]+H+;163.1108:[C11H16O-H]+;163.1471:[C12H18]+H+;217.158:[C15H22O-H]+;257.2285:[C19H31-2H]+;272.2071:[C19H28O]+;369.268:[C25H39O2-2H]+;393.3476:[C29H47-2H]+;395.3671:[C29H47]+;411.3598:[C29H46O]+H+;412.3626:[C29H46O+H]+H+;413.375:[C29H48O]+H+;414.3731:[C29H48O+H]+H+ UHFFFAOYSA OJTQXAPMKAALOQ 752.9108342888935 41.0391_122.8;55.054_129.0;57.0698_139.4;69.0702_160.3;71.0852_164.4;81.0696_874.1;82.0725_83.3;83.0856_104.1;85.0665_87.4;85.1014_228.9;93.0696_541.1;95.0855_999.0;96.089_91.6;97.0643_181.1;97.1011_333.0;101.0591_147.8;107.085_582.8;109.1007_603.6;111.0799_141.5;111.1176_291.4;113.0593_89.5;115.0755_137.4;121.064_179.0;121.0996_416.2;123.0801_135.3;123.1169_291.4;125.0602_124.9;125.0957_228.9;125.1303_131.1;126.0621_83.3;133.1006_374.6;135.0817_249.7;135.1172_312.2;136.12_145.7;137.1337_102.0;147.1168_333.0;149.0965_204.0;149.1331_270.6;163.1108_249.7;163.1471_208.1;217.158_95.7;257.2285_93.7;272.2071_85.3;369.268_93.7;393.3476_83.3;395.3671_437.1;411.3598_520.3;412.3626_145.7;413.375_312.2;414.3731_102.0 50 93 1833 1833_CNP0331027 0.6680069486533963 0.7607176717757819 InChI=1S/C29H48O2/c1-18(2)19(3)7-8-20(4)21-11-13-27(6)24-10-9-22-25(31)23(30)12-14-28(22)17-29(24,28)16-15-26(21,27)5/h18,20-25,30-31H,3,7-17H2,1-2,4-6H3 696.0;696.0;696.0;348.0;448.0;1492.0;796.0;448.0;348.0;1392.0;448.0;1244.0;1044.0;448.0;1392.0;348.0;1392.0;1492.0;1244.0;1492.0;796.0;1392.0;696.0;1392.0;1392.0;1492.0;1244.0;1492.0;1044.0;1492.0;1392.0;348.0;1392.0;1492.0;1492.0;1244.0;1144.0;796.0;1492.0;1492.0;1244.0;1156.0;1056.0;1244.0;1156.0;1592.0;1492.0;1492.0;1592.0;1244.0;1156.0;1044.0;1056.0;796.0;720.0;920.0;360.0;460.0 2 41.0391:[C](=[C])[C];55.054:[C]([C])[C]=[C];57.0698:[C]([C])[C][C];69.0702:[C]([C])([C])[C]=[C];71.0852:[C]([C])([C])[C]=[C];79.0549:[C]([C])[C]1[C][C]1[C];81.0696:[C][C]C(=[C])[C][C];82.0725:[C]([C])([C])C(=[C])[C];83.0856:[C]([C])([C])C(=[C])[C];85.0665:[C]([C][C][C][O])[C];85.1014:[C]([C])([C])C(=[C])[C];93.0696:[C]([C][C]=[C])[C]([C])[C];95.0855:[C]([C][C]=[C])[C]([C])[C];96.089:[C][C]C(=[C])[C]([C])[C];97.0643:[C]([C][C][O])[C]1[C][C]1;97.1011:[C][C]C(=[C])[C]([C])[C];101.0591:[C]([C])[C]([C]([C])[O])[O];105.0698:[C]1[C][C]C2([C])[C][C]2[C]1;107.085:[C]([C][C]=[C])[C]([C])[C][C];109.0642:[C]([C][C][O])[C]1[C][C]1[C];109.1007:[C]([C]C(=[C])[C][C])[C][C];111.0799:[C]([C][C][O])[C]1[C][C]1[C];111.1176:[C]([C]C(=[C])[C][C])[C][C];113.0593:[C]1[C][C]([C]([C][C]1)[O])[O];115.0755:[C][C][C]([C]([C][C])[O])[O];119.0851:[C]1[C][C]C2([C][C])[C][C]2[C]1;121.0996:[C]([C]C(=[C])[C][C])[C]([C])[C];123.0801:[C]([C][C][O])[C]1[C][C]1[C][C];123.1169:[C]([C]C(=[C])[C][C])[C]([C])[C];125.0602:[C]([C][C]([C][O])[O])[C]1[C][C]1;125.0957:[C]([C][C][O])[C]1[C][C]1[C][C];125.1303:[C]([C]C(=[C])[C]([C])[C])[C][C];126.0621:[C]([C][C]([C][O])[O])[C]1[C][C]1;133.1006:[C]1[C][C]C2([C])[C]C2([C][C])[C]1;135.0817:[C]1[C][C]([C][O])C2([C])[C][C]2[C]1;135.1172:[C]1[C][C]([C]([C])[C])[C]([C])[C]1[C];136.12:[C]1[C][C]([C]([C])[C])[C]([C])[C]1[C];137.1337:[C]([C]C(=[C])[C]([C])[C])[C]([C])[C];147.1168:[C]1[C][C]C2([C][C])[C]C2([C][C])[C]1;149.0965:[C]1[C][C]([C][O])C2([C][C])[C][C]2[C]1;149.1331:[C]1[C][C]([C]([C])[C])C([C])([C])[C]1[C];161.0962:[C]1[C][C]2[C]([C][C][C]C32[C][C]3[C]1)[O];163.1108:[C]1[C][C]2[C]([C][C][C]C32[C][C]3[C]1)[O];163.1471:[C]1[C][C]([C]([C])[C])C([C])([C][C])[C]1[C];175.1111:[C]1[C][C]2[C]([C][C][C]C32[C]C3([C])[C]1)[O];186.1367:[C]1[C][C]C2([C])[C]C32[C][C][C]([C])[C]([C])[C]13;201.1648:[C]1[C][C]C2([C][C])[C]C32[C][C][C]([C])[C]([C])[C]13;217.158:[C]1[C][C]([C][O])C2([C])[C]C32[C][C][C]([C])[C]([C])[C]13;230.1644:[C]1[C][C]([C][O])C2([C][C])[C]C32[C][C][C]([C])[C]([C])[C]13;255.2105:[C]1[C][C][C]2[C]C32[C][C]C4([C])[C]([C][C]C4([C])[C]13)[C]([C])[C];257.1874:[C]1[C][C]2[C]([C][C][C]C32[C]C43[C][C][C]([C])C([C])([C])[C]14)[O];257.2285:[C]1[C][C][C]2[C]C32[C][C]C4([C])[C]([C][C]C4([C])[C]13)[C]([C])[C];272.2071:[C]1[C][C]2[C]([C][C][C]C32[C]C43[C][C][C]([C])C([C])([C][C])[C]14)[O];369.268:[C]([C][C]=[C])[C][C]1[C][C]C2([C])[C]3[C][C][C]4[C]([C]([C][C]C54[C]C35[C][C]C12[C])[O])[O];393.3476:[C]([C]C(=[C])[C]([C])[C])[C]([C])[C]1[C][C]C2([C])[C]3[C][C][C]4[C][C][C][C]C54[C]C35[C][C]C12[C];395.3671:[C]([C]C(=[C])[C]([C])[C])[C]([C])[C]1[C][C]C2([C])[C]3[C][C][C]4[C][C][C][C]C54[C]C35[C][C]C12[C];411.3598:[C]([C]C(=[C])[C]([C])[C])[C]([C])[C]1[C][C]C2([C])[C]3[C][C][C]4[C]([C][C][C]C54[C]C35[C][C]C12[C])[O];412.3626:[C]([C]C(=[C])[C]([C])[C])[C]([C])[C]1[C][C]C2([C])[C]3[C][C][C]4[C]([C][C][C]C54[C]C35[C][C]C12[C])[O] 428.365430776 CNP0134056 C29H48O2 41.0391:[C3H4]+H+;55.054:[C4H6]+H+;57.0698:[C4H8]+H+;69.0702:[C5H9]+;71.0852:[C5H9+H]+H+;79.0549:[C6H8-H]+;81.0696:[C6H10-H]+;82.0725:[C6H11-H]+;83.0856:[C6H11]+;85.0665:[C5H8O]+H+;85.1014:[C6H11+H]+H+;93.0696:[C7H11-2H]+;95.0855:[C7H11]+;96.089:[C7H13-H]+;97.0643:[C6H8O]+H+;97.1011:[C7H13]+;101.0591:[C5H9O2]+;105.0698:[C8H10-H]+;107.085:[C8H13-2H]+;109.0642:[C7H10O-H]+;109.1007:[C8H14-H]+;111.0799:[C7H10O]+H+;111.1176:[C8H14]+H+;113.0593:[C6H9O2]+;115.0755:[C6H11O2]+;119.0851:[C9H12-H]+;121.0996:[C9H15-2H]+;123.0801:[C8H12O-H]+;123.1169:[C9H15]+;125.0602:[C7H10O2-H]+;125.0957:[C8H12O]+H+;125.1303:[C9H17]+;126.0621:[C7H10O2]+;133.1006:[C10H14-H]+;135.0817:[C9H12O-H]+;135.1172:[C10H17-2H]+;136.12:[C10H17-H]+;137.1337:[C10H18-H]+;147.1168:[C11H16-H]+;149.0965:[C10H14O-H]+;149.1331:[C11H19-2H]+;161.0962:[C11H14O-H]+;163.1108:[C11H14O]+H+;163.1471:[C12H21-2H]+;175.1111:[C12H16O-H]+;186.1367:[C14H20-2H]+;201.1648:[C15H22-H]+;217.158:[C15H22O-H]+;230.1644:[C16H24O-2H]+;255.2105:[C19H29-2H]+;257.1874:[C18H26O-H]+;257.2285:[C19H29]+;272.2071:[C19H28O]+;369.268:[C25H38O2-H]+;393.3476:[C29H44]+H+;395.3671:[C29H44+2H]+H+;411.3598:[C29H46O]+H+;412.3626:[C29H46O+H]+H+ UHFFFAOYSA YXYBPDUPPKSWRM 751.5978584511802 41.0391_122.8;55.054_129.0;57.0698_139.4;69.0702_160.3;71.0852_164.4;79.0549_174.8;81.0696_874.1;82.0725_83.3;83.0856_104.1;85.0665_87.4;85.1014_228.9;93.0696_541.1;95.0855_999.0;96.089_91.6;97.0643_181.1;97.1011_333.0;101.0591_147.8;105.0698_707.6;107.085_582.8;109.0642_95.7;109.1007_603.6;111.0799_141.5;111.1176_291.4;113.0593_89.5;115.0755_137.4;119.0851_160.3;121.0996_416.2;123.0801_135.3;123.1169_291.4;125.0602_124.9;125.0957_228.9;125.1303_131.1;126.0621_83.3;133.1006_374.6;135.0817_249.7;135.1172_312.2;136.12_145.7;137.1337_102.0;147.1168_333.0;149.0965_204.0;149.1331_270.6;161.0962_116.5;163.1108_249.7;163.1471_208.1;175.1111_457.9;186.1367_91.6;201.1648_118.6;217.158_95.7;230.1644_89.5;255.2105_99.9;257.1874_133.2;257.2285_93.7;272.2071_85.3;369.268_93.7;393.3476_83.3;395.3671_437.1;411.3598_520.3;412.3626_145.7 58 93 1833 1833_CNP0134056 0.7558319979383284 0.7598026919515879 InChI=1S/C29H48O2/c1-17(2)20(5)18(3)14-19(4)23-8-9-24-27-25(11-13-29(23,24)7)28(6)12-10-22(30)15-21(28)16-26(27)31/h14,16-17,19-20,22-27,30-31H,8-13,15H2,1-7H3 696.0;796.0;696.0;696.0;348.0;1244.0;1044.0;1044.0;960.0;1392.0;1060.0;1520.0;1244.0;796.0;696.0;1308.0;696.0;1492.0;1156.0;1244.0;1056.0;1044.0;1044.0;960.0;348.0;1392.0;1492.0;1492.0;1244.0;796.0;796.0;1492.0;696.0;696.0;1392.0;1244.0;1056.0;1044.0;1044.0;1044.0;1244.0;1492.0;1044.0;1156.0;1056.0;1044.0;1156.0;1244.0;1044.0;1056.0;1156.0;1244.0;708.0;796.0;720.0;920.0;360.0;460.0 2 41.0391:[C]([C])=[C];55.054:[C]([C])[C][C];57.0698:[C]([C])[C][C];69.0702:C([C])(=[C])[C][C];71.0852:[C]([C])([C])[C][C];79.0549:[C]([C])=[C][C]([C])[C];81.0696:[C]([C])=[C][C]([C])[C];82.0725:[C]([C])=[C][C]([C])[C];83.0856:[C]([C])[C]([C])[C][C];85.0665:[C]([C][C][O])[C][C];85.1014:[C]([C])[C]([C])[C][C];91.0533:[C]1[C][C][C][C][C]1[C];93.0696:[C]([C])=[C][C]([C])[C][C];95.0855:[C]([C])[C]([C])C([C])=[C];96.089:[C]([C])[C]([C])C([C])=[C];97.0643:[C]1[C][C]([C][C][C]1)[O];97.1011:[C]([C])[C]([C])C([C])=[C];101.0591:[C]([C][C][O])=[C][C][O];105.0698:[C]1[C][C][C]C(=[C])[C]1[C];107.0494:[C]1[C][C]([C]C(=[C])[C]1)[O];107.085:[C]1[C][C][C]C(=[C])[C]1[C];109.0642:[C]1[C][C]([C]C(=[C])[C]1)[O];109.1007:[C]1[C][C]([C][C])[C]([C])[C]1;111.0799:[C]1[C][C]([C][C][C]1[C])[O];111.1176:[C]([C])([C])[C]([C])C([C])=[C];113.0593:[C]([C][C]([C])[O])=[C][C][O];115.0755:[C]([C][C]([C])[O])=[C][C][O];121.064:[C]1=[C][C]([C][C]C1([C])[C])[O];121.0996:C([C])(=[C][C]([C])[C][C])[C][C];123.0801:[C]1[C][C]([C]C(=[C])[C]1[C])[O];123.1169:[C]([C])[C]([C])C([C])=[C][C][C];125.0602:[C]([C][C]([C])[O])=[C][C]([C])[O];125.0957:[C]1[C][C]([C]C(=[C])[C]1[C])[O];125.1303:[C]([C])[C]([C])C([C])=[C][C][C];126.0621:[C]([C][C]([C])[O])=[C][C]([C])[O];133.1006:[C]1[C][C]C2([C])[C][C][C][C][C]12;135.0817:[C]1[C][C][C]C(=[C][C][O])[C]1[C];135.1172:[C]1[C][C]C2([C])[C][C][C][C][C]12;136.12:[C]1[C][C]C2([C])[C][C][C][C][C]12;137.1337:[C]([C])[C]([C])C([C])=[C][C]([C])[C];147.1168:[C]1[C][C]([C]([C])[C]=[C][C])[C]([C])[C]1;149.0965:[C][C][C]1[C][C]([C]=[C]C1([C])[C])[O];149.1331:[C]1[C][C]([C]([C])[C]=[C][C])[C]([C])[C]1;161.0962:[C]1[C][C][C]C2=[C][C]([C][C]C12[C])[O];163.1108:[C]1[C][C][C]C2=[C][C]([C][C]C12[C])[O];163.1471:[C]1[C][C]([C][C])C2([C])[C][C][C][C][C]12;175.1111:[C]1[C][C][C]C2=[C][C]([C][C]([C])C12[C])[O];201.1648:[C]1[C][C]([C]([C])[C]=[C][C])C2([C])[C][C][C][C][C]12;217.158:[C]1[C][C]C2([C])[C][C][C]3[C]([C]12)[C]([C]=[C][C]3[C])[O];230.1644:[C]1[C][C][C]C2=[C][C]([C]3[C][C]([C])[C][C][C]3C12[C])[O];257.1874:[C]([C])[C]1[C]2[C]([C][C][C]1[C])C3([C])[C][C][C][C]C3=[C][C]2[O];257.2285:[C]1[C][C]([C]([C])[C]=C([C])[C]([C])[C][C])C2([C])[C][C][C][C][C]12;272.2071:[C]1[C][C]C2([C])[C][C][C]3[C]([C]12)[C]([C]=C4[C][C][C][C]C43[C])[O];369.268:[C]1[C][C]([C]([C])[C]=[C][C][C])C2([C])[C][C][C]3[C]([C]12)[C]([C]=C4[C][C]([C][C]C43[C])[O])[O];393.3476:[C]1[C][C]([C]([C])[C]=C([C])[C]([C])[C]([C])[C])C2([C])[C][C][C]3[C]([C]12)[C][C]=C4[C][C][C][C]C43[C];395.3671:[C]1[C][C]([C]([C])[C]=C([C])[C]([C])[C]([C])[C])C2([C])[C][C][C]3[C]([C]12)[C][C]=C4[C][C][C][C]C43[C];411.3598:[C]1[C][C]([C]([C])[C]=C([C])[C]([C])[C]([C])[C])C2([C])[C][C][C]3[C]([C]12)[C]([C]=C4[C][C][C][C]C43[C])[O];412.3626:[C]1[C][C]([C]([C])[C]=C([C])[C]([C])[C]([C])[C])C2([C])[C][C][C]3[C]([C]12)[C]([C]=C4[C][C][C][C]C43[C])[O] 428.365430776 CNP0018102 C29H48O2 41.0391:[C3H4]+H+;55.054:[C4H8-H]+;57.0698:[C4H8]+H+;69.0702:[C5H8]+H+;71.0852:[C5H11]+;79.0549:[C6H9-2H]+;81.0696:[C6H9]+;82.0725:[C6H9]+H+;83.0856:[C6H11]+;85.0665:[C5H9O]+;85.1014:[C6H11+H]+H+;91.0533:[C7H9-2H]+;93.0696:[C7H11-2H]+;95.0855:[C7H12-H]+;96.089:[C7H12]+;97.0643:[C6H8O]+H+;97.1011:[C7H12]+H+;101.0591:[C5H7O2+H]+H+;105.0698:[C8H10-H]+;107.0494:[C7H9O-2H]+;107.085:[C8H10]+H+;109.0642:[C7H9O]+;109.1007:[C8H13]+;111.0799:[C7H11O]+;111.1176:[C8H15]+;113.0593:[C6H9O2]+;115.0755:[C6H9O2+H]+H+;121.064:[C8H10O-H]+;121.0996:[C9H15-2H]+;123.0801:[C8H12O-H]+;123.1169:[C9H16-H]+;125.0602:[C7H10O2-H]+;125.0957:[C8H12O]+H+;125.1303:[C9H16]+H+;126.0621:[C7H10O2]+;133.1006:[C10H15-2H]+;135.0817:[C9H11O]+;135.1172:[C10H15]+;136.12:[C10H15]+H+;137.1337:[C10H17]+;147.1168:[C11H17-2H]+;149.0965:[C10H14O-H]+;149.1331:[C11H17]+;161.0962:[C11H14O-H]+;163.1108:[C11H14O]+H+;163.1471:[C12H19]+;175.1111:[C12H16O-H]+;201.1648:[C15H23-2H]+;217.158:[C15H21O]+;230.1644:[C16H22O]+;257.1874:[C18H26O-H]+;257.2285:[C19H31-2H]+;272.2071:[C19H27O]+H+;369.268:[C25H38O2-H]+;393.3476:[C29H44]+H+;395.3671:[C29H44+2H]+H+;411.3598:[C29H46O]+H+;412.3626:[C29H46O+H]+H+ UHFFFAOYSA CYRODEUTPXKVEB 750.6938478018877 41.0391_122.8;55.054_129.0;57.0698_139.4;69.0702_160.3;71.0852_164.4;79.0549_174.8;81.0696_874.1;82.0725_83.3;83.0856_104.1;85.0665_87.4;85.1014_228.9;91.0533_179.0;93.0696_541.1;95.0855_999.0;96.089_91.6;97.0643_181.1;97.1011_333.0;101.0591_147.8;105.0698_707.6;107.0494_291.4;107.085_582.8;109.0642_95.7;109.1007_603.6;111.0799_141.5;111.1176_291.4;113.0593_89.5;115.0755_137.4;121.064_179.0;121.0996_416.2;123.0801_135.3;123.1169_291.4;125.0602_124.9;125.0957_228.9;125.1303_131.1;126.0621_83.3;133.1006_374.6;135.0817_249.7;135.1172_312.2;136.12_145.7;137.1337_102.0;147.1168_333.0;149.0965_204.0;149.1331_270.6;161.0962_116.5;163.1108_249.7;163.1471_208.1;175.1111_457.9;201.1648_118.6;217.158_95.7;230.1644_89.5;257.1874_133.2;257.2285_93.7;272.2071_85.3;369.268_93.7;393.3476_83.3;395.3671_437.1;411.3598_520.3;412.3626_145.7 58 93 1833 1833_CNP0018102 0.9168511045206994 0.7557326429082242 InChI=1S/C29H48O2/c1-19(30)29(31)18-17-26(5)22-10-9-21-25(4)14-8-13-24(2,3)20(25)11-15-27(21,6)28(22,7)16-12-23(26)29/h20-23,31H,8-18H2,1-7H3 796.0;796.0;696.0;796.0;696.0;1492.0;1392.0;796.0;1256.0;696.0;1492.0;1392.0;1044.0;1392.0;696.0;1244.0;1244.0;1044.0;1044.0;1144.0;1392.0;1492.0;1156.0;1244.0;1056.0;796.0;1044.0;1044.0;696.0;1044.0;1156.0;1244.0;1144.0;796.0;1156.0;1492.0;1244.0;1492.0;1156.0;1156.0;1244.0;1056.0;1244.0;1203.0;1103.0;360.0;460.0;743.0;843.0 2 41.0391:[C]([C])[C];55.054:[C]([C])([C])[C];57.0698:[C]([C])([C])[C];69.0702:[C]([C])[C]([C])[C];71.0852:[C]([C])[C]([C])[C];81.0696:[C]([C])[C]([C])[C][C];82.0725:[C]([C])[C]([C])[C][C];83.0856:[C]([C][C])[C]([C])[C];85.0665:[C]([C])[C]C([C])=O;85.1014:[C]([C][C])[C]([C])[C];95.0855:[C][C][C][C]([C])[C][C];96.089:[C][C][C][C]([C])[C][C];97.0643:[C]1[C][C]([C])[C][C]1[O];97.1011:[C][C][C]C([C])([C])[C];101.0591:[C]([C])[C](C([C])=O)[O];107.085:[C]1[C][C][C]([C])[C][C]1[C];109.0642:[C]1[C][C]([C])[C]([C])[C]1[O];109.1007:[C]1[C][C][C]([C])[C][C]1[C];111.0799:[C]1[C][C]([C])[C]([C])[C]1[O];111.1176:[C]1[C][C][C]([C])[C][C]1[C];113.0593:C([C])(C([C])([C][C])[O])=O;115.0755:C([C])(C([C])([C][C])[O])=O;121.064:[C]1[C][C]([C])[C][C]1C([C])=O;121.0996:[C]1[C][C][C]([C])[C]([C])[C]1[C];123.0801:[C]1[C][C]([C])[C][C]1C([C])=O;123.1169:[C]1[C][C][C]([C])[C]C1([C])[C];125.0602:[C]1[C][C]([C])[C]C1([C]=O)[O];125.0957:[C][C][C]1[C]([C])[C][C][C]1[O];125.1303:[C]1[C][C][C]([C])[C]C1([C])[C];126.0621:[C]1[C][C]([C])[C]C1([C]=O)[O];135.0817:[C]1[C][C]([C])[C]([C])[C]1C([C])=O;135.1172:[C]1[C][C][C]([C])[C]([C][C])[C]1[C];136.12:[C]1[C][C][C]([C])[C]([C][C])[C]1[C];137.1337:[C]1[C][C][C]([C])[C]([C])C1([C])[C];149.0965:[C][C][C]1[C]([C])[C][C][C]1C([C])=O;149.1331:[C]1[C][C]C([C])([C][C])[C]([C])[C]1[C];163.1108:[C]1[C][C]2C([C])([C][C][C]2[O])[C][C]1[C];163.1471:[C]([C])[C]1C([C])([C][C])[C][C][C][C]1[C];217.158:[C]([C])[C]1C2([C])[C][C][C](C([C])=O)[C]2[C][C][C]1[C];257.1874:[C]1[C][C][C]([C])C2([C])[C][C][C]3C([C])([C][C][C]3C([C])=O)[C]12;257.2285:[C]1[C][C]2C3([C])[C][C][C][C]([C])[C]3[C][C]C2([C])C([C])([C])[C]1;272.2071:[C]1[C][C]C([C])([C])C2([C])[C][C][C]3C([C])([C][C][C]3C([C])=O)[C]12;369.268:[C]1[C][C]2C([C])([C][C][C])[C][C][C]C2([C])C3([C])[C][C][C]4C([C])([C][C]C4([C]=O)[O])[C]13;393.3476:[C]1[C][C]2C3([C])[C][C][C]C([C])([C])[C]3[C][C]C2([C])C4([C])[C][C][C]5C([C])([C][C][C]5[C][C])[C]14;395.3671:[C]1[C][C]2C3([C])[C][C][C]C([C])([C])[C]3[C][C]C2([C])C4([C])[C][C][C]5C([C])([C][C][C]5[C][C])[C]14;411.3598:[C]1[C][C]2C3([C])[C][C][C]C([C])([C])[C]3[C][C]C2([C])C4([C])[C][C][C]5C([C])([C][C][C]5C([C])=O)[C]14;412.3626:[C]1[C][C]2C3([C])[C][C][C]C([C])([C])[C]3[C][C]C2([C])C4([C])[C][C][C]5C([C])([C][C][C]5C([C])=O)[C]14;413.375:[C]1[C][C]2C3([C])[C][C][C]C([C])([C])[C]3[C][C]C2([C])C4([C])[C][C][C]5C([C])([C][C]C5([C][C])[O])[C]14;414.3731:[C]1[C][C]2C3([C])[C][C][C]C([C])([C])[C]3[C][C]C2([C])C4([C])[C][C][C]5C([C])([C][C]C5([C][C])[O])[C]14 428.365430776 CNP0164729 C29H48O2 41.0391:[C3H6-H]+;55.054:[C4H8-H]+;57.0698:[C4H8]+H+;69.0702:[C5H10-H]+;71.0852:[C5H10]+H+;81.0696:[C6H10-H]+;82.0725:[C6H10]+;83.0856:[C6H12-H]+;85.0665:[C5H6O+2H]+H+;85.1014:[C6H12]+H+;95.0855:[C7H12-H]+;96.089:[C7H12]+;97.0643:[C6H9O]+;97.1011:[C7H13]+;101.0591:[C5H8O2]+H+;107.085:[C8H13-2H]+;109.0642:[C7H11O-2H]+;109.1007:[C8H13]+;111.0799:[C7H11O]+;111.1176:[C8H13+H]+H+;113.0593:[C6H9O2]+;115.0755:[C6H9O2+H]+H+;121.064:[C8H10O-H]+;121.0996:[C9H15-2H]+;123.0801:[C8H10O]+H+;123.1169:[C9H16-H]+;125.0602:[C7H9O2]+;125.0957:[C8H13O]+;125.1303:[C9H16]+H+;126.0621:[C7H9O2]+H+;135.0817:[C9H12O-H]+;135.1172:[C10H17-2H]+;136.12:[C10H17-H]+;137.1337:[C10H18-H]+;149.0965:[C10H14O-H]+;149.1331:[C11H18-H]+;163.1108:[C11H17O-2H]+;163.1471:[C12H20-H]+;217.158:[C15H22O-H]+;257.1874:[C18H26O-H]+;257.2285:[C19H31-2H]+;272.2071:[C19H28O]+;369.268:[C25H39O2-2H]+;393.3476:[C29H46-H]+;395.3671:[C29H46]+H+;411.3598:[C29H46O]+H+;412.3626:[C29H46O+H]+H+;413.375:[C29H48O]+H+;414.3731:[C29H48O+H]+H+ UHFFFAOYSA VRAGAYVLFJOKAS 746.6725922713798 41.0391_122.8;55.054_129.0;57.0698_139.4;69.0702_160.3;71.0852_164.4;81.0696_874.1;82.0725_83.3;83.0856_104.1;85.0665_87.4;85.1014_228.9;95.0855_999.0;96.089_91.6;97.0643_181.1;97.1011_333.0;101.0591_147.8;107.085_582.8;109.0642_95.7;109.1007_603.6;111.0799_141.5;111.1176_291.4;113.0593_89.5;115.0755_137.4;121.064_179.0;121.0996_416.2;123.0801_135.3;123.1169_291.4;125.0602_124.9;125.0957_228.9;125.1303_131.1;126.0621_83.3;135.0817_249.7;135.1172_312.2;136.12_145.7;137.1337_102.0;149.0965_204.0;149.1331_270.6;163.1108_249.7;163.1471_208.1;217.158_95.7;257.1874_133.2;257.2285_93.7;272.2071_85.3;369.268_93.7;393.3476_83.3;395.3671_437.1;411.3598_520.3;412.3626_145.7;413.375_312.2;414.3731_102.0 49 93 1833 1833_CNP0164729 0.7070770793670835 0.7538796197925802 InChI=1S/C29H48O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-27-25(13-15-29(23,24)6)28(5)14-12-22(30)16-21(28)17-26(27)31/h8-9,17-20,22-27,30-31H,7,10-16H2,1-6H3 796.0;696.0;696.0;696.0;696.0;1244.0;796.0;696.0;696.0;1392.0;348.0;1520.0;1244.0;796.0;696.0;1308.0;696.0;1492.0;1156.0;1244.0;1056.0;1044.0;796.0;960.0;348.0;1392.0;1492.0;1492.0;1244.0;796.0;796.0;1492.0;696.0;696.0;1392.0;1244.0;1056.0;1044.0;1044.0;1044.0;1244.0;1492.0;1044.0;1156.0;1056.0;1044.0;1156.0;1044.0;1056.0;1156.0;1244.0;708.0;796.0;720.0;920.0;360.0;460.0 2 41.0391:[C]([C])[C];55.054:[C]=[C][C][C];57.0698:[C]([C])([C])[C];69.0702:[C]([C])[C][C]=[C];71.0852:[C]([C])([C])[C][C];79.0549:[C]1[C][C][C]([C])[C]1;81.0696:[C](=[C])[C][C]([C])[C];82.0725:[C](=[C])[C][C]([C])[C];83.0856:[C](=[C])[C][C]([C])[C];85.0665:[C]([C][C][O])[C][C];85.1014:[C]([C])[C][C]([C])[C];91.0533:[C]1[C][C][C][C][C]1[C];93.0696:[C]=[C][C]([C])[C][C][C];95.0855:[C](=[C])[C]([C])[C]([C])[C];96.089:[C](=[C])[C]([C])[C]([C])[C];97.0643:[C]1[C][C]([C][C][C]1)[O];97.1011:[C](=[C])[C]([C])[C]([C])[C];101.0591:[C]([C][C][O])=[C][C][O];105.0698:[C]1[C][C][C]C(=[C])[C]1[C];107.0494:[C]1[C][C]([C]C(=[C])[C]1)[O];107.085:[C]1[C][C][C]C(=[C])[C]1[C];109.0642:[C]1[C][C]([C]C(=[C])[C]1)[O];109.1007:[C](=[C][C][C])[C][C]([C])[C];111.0799:[C]1[C][C]([C][C][C]1[C])[O];111.1176:[C]([C])[C]([C]=[C])[C]([C])[C];113.0593:[C]([C][C]([C])[O])=[C][C][O];115.0755:[C]([C][C]([C])[O])=[C][C][O];121.064:[C]1=[C][C]([C][C]C1([C])[C])[O];121.0996:[C](=[C][C]([C])[C])[C][C]([C])[C];123.0801:[C]1[C][C]([C]C(=[C])[C]1[C])[O];123.1169:[C](=[C][C][C])[C]([C])[C]([C])[C];125.0602:[C]([C][C]([C])[O])=[C][C]([C])[O];125.0957:[C]1[C][C]([C]C(=[C])[C]1[C])[O];125.1303:[C](=[C][C][C])[C]([C])[C]([C])[C];126.0621:[C]([C][C]([C])[O])=[C][C]([C])[O];133.1006:[C]=[C][C]([C])[C]1[C][C][C][C]1[C];135.0817:[C]1[C][C][C]C(=[C][C][O])[C]1[C];135.1172:[C]=[C][C]([C])[C]1[C][C][C][C]1[C];136.12:[C]=[C][C]([C])[C]1[C][C][C][C]1[C];137.1337:[C](=[C][C]([C])[C])[C]([C])[C]([C])[C];147.1168:[C]=[C][C]([C])[C]1[C][C][C]C1([C])[C];149.0965:[C][C][C]1[C][C]([C]=[C]C1([C])[C])[O];149.1331:[C]=[C][C]([C])[C]1[C][C][C]C1([C])[C];161.0962:[C]1[C][C][C]C2=[C][C]([C][C]C12[C])[O];163.1108:[C]1[C][C][C]C2=[C][C]([C][C]C12[C])[O];163.1471:[C]1[C][C]([C][C])C2([C])[C][C][C][C][C]12;175.1111:[C]1[C][C][C]C2=[C][C]([C][C]([C])C12[C])[O];217.158:[C]1[C][C]C2([C])[C][C][C]3[C]([C]12)[C]([C]=[C][C]3[C])[O];230.1644:[C]1[C][C][C]C2=[C][C]([C]3[C][C]([C])[C][C][C]3C12[C])[O];257.1874:[C]([C])[C]1[C]2[C]([C][C][C]1[C])C3([C])[C][C][C][C]C3=[C][C]2[O];257.2285:[C](=[C][C]([C])[C]1[C][C][C]2[C][C][C][C]C12[C])[C]([C])[C]([C])[C];272.2071:[C]1[C][C]C2([C])[C][C][C]3[C]([C]12)[C]([C]=C4[C][C][C][C]C43[C])[O];369.268:[C](=[C][C]([C])[C]1[C][C][C]2[C]3[C]([C][C]C12[C])C4([C])[C][C][C]([C]C4=[C][C]3[O])[O])[C][C];393.3476:[C]([C])[C]([C]=[C][C]([C])[C]1[C][C][C]2[C]3[C]([C][C]C12[C])C4([C])[C][C][C][C]C4=[C][C]3)[C]([C])[C];395.3671:[C]([C])[C]([C]=[C][C]([C])[C]1[C][C][C]2[C]3[C]([C][C]C12[C])C4([C])[C][C][C][C]C4=[C][C]3)[C]([C])[C];411.3598:[C]([C])[C]([C]=[C][C]([C])[C]1[C][C][C]2[C]3[C]([C][C]C12[C])C4([C])[C][C][C][C]C4=[C][C]3[O])[C]([C])[C];412.3626:[C]([C])[C]([C]=[C][C]([C])[C]1[C][C][C]2[C]3[C]([C][C]C12[C])C4([C])[C][C][C][C]C4=[C][C]3[O])[C]([C])[C] 428.365430776 CNP0137677 C29H48O2 41.0391:[C3H6-H]+;55.054:[C4H6]+H+;57.0698:[C4H8]+H+;69.0702:[C5H8]+H+;71.0852:[C5H10]+H+;79.0549:[C6H9-2H]+;81.0696:[C6H10-H]+;82.0725:[C6H10]+;83.0856:[C6H10]+H+;85.0665:[C5H9O]+;85.1014:[C6H13]+;91.0533:[C7H9-2H]+;93.0696:[C7H11-2H]+;95.0855:[C7H12-H]+;96.089:[C7H12]+;97.0643:[C6H8O]+H+;97.1011:[C7H12]+H+;101.0591:[C5H7O2+H]+H+;105.0698:[C8H10-H]+;107.0494:[C7H9O-2H]+;107.085:[C8H10]+H+;109.0642:[C7H9O]+;109.1007:[C8H14-H]+;111.0799:[C7H11O]+;111.1176:[C8H15]+;113.0593:[C6H9O2]+;115.0755:[C6H9O2+H]+H+;121.064:[C8H10O-H]+;121.0996:[C9H15-2H]+;123.0801:[C8H12O-H]+;123.1169:[C9H16-H]+;125.0602:[C7H10O2-H]+;125.0957:[C8H12O]+H+;125.1303:[C9H16]+H+;126.0621:[C7H10O2]+;133.1006:[C10H15-2H]+;135.0817:[C9H11O]+;135.1172:[C10H15]+;136.12:[C10H15]+H+;137.1337:[C10H17]+;147.1168:[C11H17-2H]+;149.0965:[C10H14O-H]+;149.1331:[C11H17]+;161.0962:[C11H14O-H]+;163.1108:[C11H14O]+H+;163.1471:[C12H19]+;175.1111:[C12H16O-H]+;217.158:[C15H21O]+;230.1644:[C16H22O]+;257.1874:[C18H26O-H]+;257.2285:[C19H31-2H]+;272.2071:[C19H27O]+H+;369.268:[C25H38O2-H]+;393.3476:[C29H44]+H+;395.3671:[C29H44+2H]+H+;411.3598:[C29H46O]+H+;412.3626:[C29H46O+H]+H+ UHFFFAOYSA DPNNWDOFSGOYEK 744.8417840003857 41.0391_122.8;55.054_129.0;57.0698_139.4;69.0702_160.3;71.0852_164.4;79.0549_174.8;81.0696_874.1;82.0725_83.3;83.0856_104.1;85.0665_87.4;85.1014_228.9;91.0533_179.0;93.0696_541.1;95.0855_999.0;96.089_91.6;97.0643_181.1;97.1011_333.0;101.0591_147.8;105.0698_707.6;107.0494_291.4;107.085_582.8;109.0642_95.7;109.1007_603.6;111.0799_141.5;111.1176_291.4;113.0593_89.5;115.0755_137.4;121.064_179.0;121.0996_416.2;123.0801_135.3;123.1169_291.4;125.0602_124.9;125.0957_228.9;125.1303_131.1;126.0621_83.3;133.1006_374.6;135.0817_249.7;135.1172_312.2;136.12_145.7;137.1337_102.0;147.1168_333.0;149.0965_204.0;149.1331_270.6;161.0962_116.5;163.1108_249.7;163.1471_208.1;175.1111_457.9;217.158_95.7;230.1644_89.5;257.1874_133.2;257.2285_93.7;272.2071_85.3;369.268_93.7;393.3476_83.3;395.3671_437.1;411.3598_520.3;412.3626_145.7 57 93 1833 1833_CNP0137677 0.9144014427784959 0.7538758981276579 InChI=1S/C29H48O2/c1-25(2)15-16-29(18-30)14-9-20-19(21(29)17-25)7-8-23-27(20,5)12-10-22-26(3,4)24(31)11-13-28(22,23)6/h9,19,21-24,30-31H,7-8,10-18H2,1-6H3 796.0;796.0;696.0;796.0;696.0;1492.0;1156.0;1056.0;796.0;796.0;696.0;1856.0;1492.0;1392.0;1392.0;1392.0;1392.0;1492.0;1144.0;1492.0;1044.0;1392.0;1244.0;1856.0;1144.0;1244.0;1044.0;1044.0;1244.0;1492.0;1156.0;1056.0;1056.0;1520.0;1492.0;1156.0;1144.0;1244.0;1144.0;1244.0;1244.0;1156.0;1492.0;1592.0;1144.0;1244.0;1044.0;1144.0;1244.0;1244.0;720.0;920.0;360.0;460.0 2 41.0391:[C]([C])[C];55.054:[C]([C])([C])[C];57.0698:[C]([C])([C])[C];69.0702:C([C])([C])([C])[C];71.0852:C([C])([C])([C])[C];79.0549:[C][C]=[C][C]([C])[C];81.0696:[C][C][C][C]([C])[C];82.0725:[C][C][C][C]([C])[C];83.0856:[C][C]C([C])([C])[C];85.0665:[C]([C])([C]([C])[C])[O];85.1014:[C][C]C([C])([C])[C];91.0533:[C]1[C][C][C][C]([C])[C]1;93.0696:[C]([C])[C]([C])[C]=[C][C];95.0855:[C]([C])[C]([C])[C]=[C][C];96.089:[C]([C])[C][C][C]([C])[C];97.0643:[C]([C]=[C])[C]([C])[C][O];97.1011:[C]([C])[C][C][C]([C])[C];105.0698:[C]1[C][C]C(=[C])[C]([C])[C]1;107.085:[C]1[C]C([C])([C])[C][C][C]1;109.0642:[C]([C]=[C])[C]([C][C])[C][O];109.1007:[C]1[C]C([C])([C])[C][C][C]1;111.0799:[C]([C]=[C])[C]([C][C])[C][O];111.1176:[C]1[C]C([C])([C])[C][C][C]1;119.0851:[C]1[C][C][C]C([C])([C][C])[C]1;121.0996:[C]1[C]C([C])([C])[C][C][C]1[C];123.0801:[C]1[C][C]([C])[C][C][C]1[C][O];123.1169:[C]1[C]C([C])([C])[C][C][C]1[C];125.0957:[C]1[C][C]([C])[C][C][C]1[C][O];125.1303:[C]1[C]C([C])([C])[C][C][C]1[C];133.1006:[C]1[C][C]C(=[C])C([C])([C][C])[C]1;135.1172:[C]1[C][C]C([C])([C])[C]([C])[C]1[C];136.12:[C]1[C][C]C([C])([C])[C]([C])[C]1[C];137.1337:[C]1[C][C]C([C])([C])[C]([C])[C]1[C];147.1168:[C]([C])C1([C][C]C([C])([C])[C][C]1)[C];149.0965:[C][C][C]1[C]=[C][C]C([C])([C][O])[C]1;149.1331:[C][C][C]1C([C])([C])[C][C][C][C]1[C];159.1165:[C]1[C]=[C][C][C]2[C]C([C])([C])[C][C][C]12;163.1471:[C]1[C]=[C][C][C]2[C]C([C])([C])[C][C][C]12;173.1319:[C]1[C]=[C][C]([C])[C]2[C]C([C])([C])[C][C][C]12;175.1111:[C]1[C]=[C][C][C]2[C][C]([C])[C][C]C12[C][O];186.1367:[C][C][C]1[C]=[C][C][C]2[C][C]C([C])([C])[C][C]12;201.1648:[C][C][C]1[C]=[C][C]C2([C][C]C([C])([C])[C][C]12)[C];217.158:[C]1[C][C]2C(=[C][C]C([C])([C][O])[C]2)C([C])([C][C])[C]1;230.1644:[C]1[C][C]C(=[C])C2([C])[C][C][C]C([C])([C][C][C][O])[C]12;255.2105:[C]1[C][C]2C(=[C][C][C]3[C][C]C([C])([C])[C][C]23)C([C])([C][C])[C]1;257.1874:[C]1[C][C]2C(=[C][C]C3([C][C][C]([C])[C][C]23)[C][O])C([C])([C])[C]1;257.2285:[C]1[C][C]2C(=[C][C][C]3[C][C]C([C])([C])[C][C]23)C([C])([C][C])[C]1;272.2071:[C]1[C][C]C(=[C][C])C2([C])[C][C][C]3[C]([C])[C]([C][C]C3([C])[C]12)[O];351.2578:[C]1[C][C]2C(=[C][C][C]3[C][C]C([C])([C])[C][C]23)C4([C])[C][C][C]C([C])([C][C][C][O])[C]14;369.268:[C]1[C][C]2C(=[C][C]C3([C][C][C]([C])[C][C]23)[C][O])C4([C])[C][C][C]C([C])([C][C][C][O])[C]14;393.3476:[C]1[C][C]2C(=[C][C]C3([C][C]C([C])([C])[C][C]23)[C])C4([C])[C][C][C]5C([C])([C])[C][C][C]C5([C])[C]14;395.3671:[C]1[C][C]2C(=[C][C]C3([C][C]C([C])([C])[C][C]23)[C])C4([C])[C][C][C]5C([C])([C])[C][C][C]C5([C])[C]14;411.3598:[C]1[C][C]2C(=[C][C]C3([C][C]C([C])([C])[C][C]23)[C])C4([C])[C][C][C]5C([C])([C])[C]([C][C]C5([C])[C]14)[O];412.3626:[C]1[C][C]2C(=[C][C]C3([C][C]C([C])([C])[C][C]23)[C])C4([C])[C][C][C]5C([C])([C])[C]([C][C]C5([C])[C]14)[O] 428.365430776 CNP0318912 C29H48O2 41.0391:[C3H6-H]+;55.054:[C4H8-H]+;57.0698:[C4H8]+H+;69.0702:[C5H10-H]+;71.0852:[C5H10]+H+;79.0549:[C6H8-H]+;81.0696:[C6H10-H]+;82.0725:[C6H10]+;83.0856:[C6H12-H]+;85.0665:[C5H10O-H]+;85.1014:[C6H12]+H+;91.0533:[C7H9-2H]+;93.0696:[C7H10-H]+;95.0855:[C7H10]+H+;96.089:[C7H12]+;97.0643:[C6H8O]+H+;97.1011:[C7H12]+H+;105.0698:[C8H10-H]+;107.085:[C8H12-H]+;109.0642:[C7H10O-H]+;109.1007:[C8H12]+H+;111.0799:[C7H10O]+H+;111.1176:[C8H12+2H]+H+;119.0851:[C9H13-2H]+;121.0996:[C9H14-H]+;123.0801:[C8H13O-2H]+;123.1169:[C9H14]+H+;125.0957:[C8H13O]+;125.1303:[C9H14+2H]+H+;133.1006:[C10H14-H]+;135.1172:[C10H16-H]+;136.12:[C10H16]+;137.1337:[C10H16]+H+;147.1168:[C11H17-2H]+;149.0965:[C10H14O-H]+;149.1331:[C11H18-H]+;159.1165:[C12H16-H]+;163.1471:[C12H16+2H]+H+;173.1319:[C13H18-H]+;175.1111:[C12H17O-2H]+;186.1367:[C14H20-2H]+;201.1648:[C15H22-H]+;217.158:[C15H22O-H]+;230.1644:[C16H24O-2H]+;255.2105:[C19H28-H]+;257.1874:[C18H27O-2H]+;257.2285:[C19H28]+H+;272.2071:[C19H29O-H]+;351.2578:[C25H37O-2H]+;369.268:[C25H39O2-2H]+;393.3476:[C29H44]+H+;395.3671:[C29H44+2H]+H+;411.3598:[C29H46O]+H+;412.3626:[C29H46O+H]+H+ UHFFFAOYSA GZYWCLXGXDPKJL 744.8381069523963 41.0391_122.8;55.054_129.0;57.0698_139.4;69.0702_160.3;71.0852_164.4;79.0549_174.8;81.0696_874.1;82.0725_83.3;83.0856_104.1;85.0665_87.4;85.1014_228.9;91.0533_179.0;93.0696_541.1;95.0855_999.0;96.089_91.6;97.0643_181.1;97.1011_333.0;105.0698_707.6;107.085_582.8;109.0642_95.7;109.1007_603.6;111.0799_141.5;111.1176_291.4;119.0851_160.3;121.0996_416.2;123.0801_135.3;123.1169_291.4;125.0957_228.9;125.1303_131.1;133.1006_374.6;135.1172_312.2;136.12_145.7;137.1337_102.0;147.1168_333.0;149.0965_204.0;149.1331_270.6;159.1165_478.7;163.1471_208.1;173.1319_228.9;175.1111_457.9;186.1367_91.6;201.1648_118.6;217.158_95.7;230.1644_89.5;255.2105_99.9;257.1874_133.2;257.2285_93.7;272.2071_85.3;351.2578_124.9;369.268_93.7;393.3476_83.3;395.3671_437.1;411.3598_520.3;412.3626_145.7 54 93 1833 1833_CNP0318912 0.9138138573979292 0.7538528082748629 InChI=1S/C29H48O2/c1-24(2)12-8-13-26(4)20(24)11-14-28(6)21(26)10-9-19-22-23(30)29(7,31)18-16-25(22,3)15-17-27(19,28)5/h19-22,31H,8-18H2,1-7H3 796.0;796.0;696.0;796.0;696.0;1492.0;1392.0;796.0;1256.0;696.0;1492.0;1392.0;1392.0;1392.0;696.0;1244.0;1492.0;1044.0;1392.0;1144.0;1392.0;1492.0;1156.0;1244.0;1056.0;796.0;1044.0;1256.0;696.0;1044.0;1156.0;1244.0;1144.0;796.0;1156.0;1492.0;1592.0;1156.0;1592.0;1156.0;1244.0;1056.0;1244.0;1203.0;1103.0;360.0;460.0;743.0;843.0 2 41.0391:[C]([C])[C];55.054:[C]([C])([C])[C];57.0698:[C]([C])([C])[C];69.0702:[C]([C])[C]([C])[C];71.0852:[C]([C])[C]([C])[C];81.0696:[C]([C])[C]([C])[C][C];82.0725:[C]([C])[C]([C])[C][C];83.0856:[C]([C][C])[C]([C])[C];85.0665:[C]([C])[C]([C])[C]=O;85.1014:[C]([C][C])[C]([C])[C];95.0855:[C][C][C][C]([C])[C][C];96.089:[C][C][C][C]([C])[C][C];97.0643:[C][C][C]([C])[C][C]=O;97.1011:[C][C][C]C([C])([C])[C];101.0591:[C]([C])C([C])([C]=O)[O];107.085:[C]1[C][C][C]([C])[C][C]1[C];109.0642:[C][C]C([C])([C])[C][C]=O;109.1007:[C]1[C][C][C]([C])[C][C]1[C];111.0799:[C][C]C([C])([C])[C][C]=O;111.1176:[C]1[C][C][C]([C])[C][C]1[C];113.0593:[C]([C])C([C])(C([C])=O)[O];115.0755:[C]([C])C([C])(C([C])=O)[O];121.064:[C]1[C][C]([C])[C]C([C]1[C])=O;121.0996:[C]1[C][C][C]([C])[C]([C])[C]1[C];123.0801:[C]1[C][C]([C])[C]C([C]1[C])=O;123.1169:[C]1[C][C][C]([C])[C]C1([C])[C];125.0602:[C]1[C][C][C]C(C1([C])[O])=O;125.0957:[C]1[C][C]([C])[C]C([C]1[C])=O;125.1303:[C]1[C][C][C]([C])[C]C1([C])[C];126.0621:[C]1[C][C][C]C(C1([C])[O])=O;135.0817:[C]1[C]C([C])([C])[C]C([C]1[C])=O;135.1172:[C]1[C][C][C]([C])[C]([C][C])[C]1[C];136.12:[C]1[C][C][C]([C])[C]([C][C])[C]1[C];137.1337:[C]1[C][C][C]([C])[C]([C])C1([C])[C];149.0965:[C][C]C1([C])[C][C][C]([C])C([C]1)=O;163.1108:[C]1[C]C([C])([C][C])[C]([C][C]1[C])[C]=O;163.1471:[C]1[C][C]C([C])([C]([C][C])C1([C])[C])[C];217.158:[C][C][C]1[C]2C([C]([C])[C][C]C2([C])[C][C][C]1[C])=O;230.1644:[C]1[C][C]2[C]([C]=O)C([C])([C][C]C2([C])[C]([C])[C]1)[C][C];257.1874:[C]1[C][C]2[C]3C([C]([C])[C][C]C3([C])[C][C]C2([C])[C]([C])[C]1)=O;257.2285:[C]1[C][C]C([C])([C])C2([C])[C][C][C]3[C]([C])[C][C][C]C3([C])[C]12;272.2071:[C]1[C][C]2[C]3C([C]([C])[C][C]C3([C])[C][C]C2([C])C([C])([C])[C]1)=O;369.268:[C]1[C][C]2[C]3C(C([C])([C][C]C3([C])[C][C]C2([C])C4([C])[C][C][C]([C][C])[C]([C])[C]14)[O])=O;393.3476:[C]1[C][C]2[C]3[C][C]([C])[C][C]C3([C])[C][C]C2([C])C4([C])[C][C][C]5C([C])([C])[C][C][C]C5([C])[C]14;395.3671:[C]1[C][C]2[C]3[C][C]([C])[C][C]C3([C])[C][C]C2([C])C4([C])[C][C][C]5C([C])([C])[C][C][C]C5([C])[C]14;411.3598:[C]1[C][C]2[C]3C([C]([C])[C][C]C3([C])[C][C]C2([C])C4([C])[C][C][C]5C([C])([C])[C][C][C]C5([C])[C]14)=O;412.3626:[C]1[C][C]2[C]3C([C]([C])[C][C]C3([C])[C][C]C2([C])C4([C])[C][C][C]5C([C])([C])[C][C][C]C5([C])[C]14)=O;413.375:[C]1[C][C]2[C]3[C]C([C])([C][C]C3([C])[C][C]C2([C])C4([C])[C][C][C]5C([C])([C])[C][C][C]C5([C])[C]14)[O];414.3731:[C]1[C][C]2[C]3[C]C([C])([C][C]C3([C])[C][C]C2([C])C4([C])[C][C][C]5C([C])([C])[C][C][C]C5([C])[C]14)[O] 428.365430776 CNP0237821 C29H48O2 41.0391:[C3H6-H]+;55.054:[C4H8-H]+;57.0698:[C4H8]+H+;69.0702:[C5H10-H]+;71.0852:[C5H10]+H+;81.0696:[C6H10-H]+;82.0725:[C6H10]+;83.0856:[C6H12-H]+;85.0665:[C5H6O+2H]+H+;85.1014:[C6H12]+H+;95.0855:[C7H12-H]+;96.089:[C7H12]+;97.0643:[C6H8O]+H+;97.1011:[C7H13]+;101.0591:[C5H8O2]+H+;107.085:[C8H13-2H]+;109.0642:[C7H10O-H]+;109.1007:[C8H13]+;111.0799:[C7H10O]+H+;111.1176:[C8H13+H]+H+;113.0593:[C6H9O2]+;115.0755:[C6H9O2+H]+H+;121.064:[C8H10O-H]+;121.0996:[C9H15-2H]+;123.0801:[C8H10O]+H+;123.1169:[C9H16-H]+;125.0602:[C7H9O2]+;125.0957:[C8H10O+2H]+H+;125.1303:[C9H16]+H+;126.0621:[C7H9O2]+H+;135.0817:[C9H12O-H]+;135.1172:[C10H17-2H]+;136.12:[C10H17-H]+;137.1337:[C10H18-H]+;149.0965:[C10H14O-H]+;163.1108:[C11H16O-H]+;163.1471:[C12H21-2H]+;217.158:[C15H22O-H]+;230.1644:[C16H24O-2H]+;257.1874:[C18H26O-H]+;257.2285:[C19H31-2H]+;272.2071:[C19H28O]+;369.268:[C25H39O2-2H]+;393.3476:[C29H46-H]+;395.3671:[C29H46]+H+;411.3598:[C29H46O]+H+;412.3626:[C29H46O+H]+H+;413.375:[C29H48O]+H+;414.3731:[C29H48O+H]+H+ UHFFFAOYSA ACEOZEXBLQCMNN 744.8152939107692 41.0391_122.8;55.054_129.0;57.0698_139.4;69.0702_160.3;71.0852_164.4;81.0696_874.1;82.0725_83.3;83.0856_104.1;85.0665_87.4;85.1014_228.9;95.0855_999.0;96.089_91.6;97.0643_181.1;97.1011_333.0;101.0591_147.8;107.085_582.8;109.0642_95.7;109.1007_603.6;111.0799_141.5;111.1176_291.4;113.0593_89.5;115.0755_137.4;121.064_179.0;121.0996_416.2;123.0801_135.3;123.1169_291.4;125.0602_124.9;125.0957_228.9;125.1303_131.1;126.0621_83.3;135.0817_249.7;135.1172_312.2;136.12_145.7;137.1337_102.0;149.0965_204.0;163.1108_249.7;163.1471_208.1;217.158_95.7;230.1644_89.5;257.1874_133.2;257.2285_93.7;272.2071_85.3;369.268_93.7;393.3476_83.3;395.3671_437.1;411.3598_520.3;412.3626_145.7;413.375_312.2;414.3731_102.0 49 93 1833 1833_CNP0237821 0.6978920133030059 0.7538528082748629 InChI=1S/C29H48O2/c1-24(2)14-8-15-25(3)19(24)11-17-27(5)20(25)9-10-21-26(4)16-13-23(30)29(7,31)22(26)12-18-28(21,27)6/h19-22,31H,8-18H2,1-7H3 796.0;796.0;696.0;796.0;696.0;1492.0;1392.0;796.0;1256.0;696.0;1492.0;1392.0;1392.0;1392.0;696.0;1244.0;1492.0;1044.0;1392.0;1144.0;1392.0;1492.0;1156.0;1244.0;1056.0;796.0;1044.0;1256.0;696.0;1044.0;1156.0;1244.0;1144.0;796.0;1156.0;1492.0;1592.0;1156.0;1592.0;1156.0;1244.0;1056.0;1244.0;1203.0;1103.0;360.0;460.0;743.0;843.0 2 41.0391:[C]([C])[C];55.054:[C]([C])([C])[C];57.0698:[C]([C])([C])[C];69.0702:[C]([C])[C]([C])[C];71.0852:[C]([C])[C]([C])[C];81.0696:[C]([C])[C]([C])[C][C];82.0725:[C]([C])[C]([C])[C][C];83.0856:[C]([C][C])[C]([C])[C];85.0665:[C][C]C([C][C])=O;85.1014:[C]([C][C])[C]([C])[C];95.0855:[C][C][C][C]([C])[C][C];96.089:[C][C][C][C]([C])[C][C];97.0643:[C]([C][C]=O)[C]([C])[C];97.1011:[C][C][C]C([C])([C])[C];101.0591:[C][C]C([C]([C])[O])=O;107.085:[C]1[C][C][C]([C])[C][C]1[C];109.0642:[C]([C][C]=O)[C]([C])[C][C];109.1007:[C]1[C][C][C]([C])[C][C]1[C];111.0799:[C]([C][C]=O)[C]([C])[C][C];111.1176:[C]1[C][C][C]([C])[C][C]1[C];113.0593:[C]([C])C([C])(C([C])=O)[O];115.0755:[C]([C])C([C])(C([C])=O)[O];121.064:[C]1[C]C([C]([C])[C][C]1[C])=O;121.0996:[C]1[C][C][C]([C])[C]([C])[C]1[C];123.0801:[C]1[C]C([C]([C])[C][C]1[C])=O;123.1169:[C]1[C][C][C]([C])[C]C1([C])[C];125.0602:[C]1[C]C(C([C])([C][C]1)[O])=O;125.0957:[C]1[C]C([C]([C])[C][C]1[C])=O;125.1303:[C]1[C][C][C]([C])[C]C1([C])[C];126.0621:[C]1[C]C(C([C])([C][C]1)[O])=O;135.0817:[C]1[C]C([C]([C])[C]([C])[C]1[C])=O;135.1172:[C]1[C][C][C]([C])[C]([C][C])[C]1[C];136.12:[C]1[C][C][C]([C])[C]([C][C])[C]1[C];137.1337:[C]1[C][C][C]([C])[C]([C])C1([C])[C];149.0965:[C]1[C]C([C]([C])[C]([C][C])[C]1[C])=O;163.1108:[C]([C][C]=O)C1([C])[C][C]([C])[C][C][C]1;163.1471:[C]1[C][C]C([C])([C]([C][C])C1([C])[C])[C];217.158:[C]([C])[C]1C2([C])[C][C]C([C]([C])[C]2[C][C][C]1[C])=O;230.1644:[C]1[C][C][C]([C])C2([C])[C][C][C]C([C])([C][C][C]=O)[C]12;257.1874:[C]1[C][C][C]([C])C2([C])[C][C][C]3C([C])([C][C]C([C]3[C])=O)[C]12;257.2285:[C]1[C][C]2C3([C])[C][C][C][C]([C])[C]3[C][C]C2([C])C([C])([C])[C]1;272.2071:[C]1[C][C]C([C])([C])C2([C])[C][C][C]3C([C])([C][C]C([C]3[C])=O)[C]12;369.268:[C]1[C][C]2[C]([C])[C]([C][C]C2([C])C3([C])[C][C][C]4C([C])([C][C]C(C4([C])[O])=O)[C]13)[C][C];393.3476:[C]1[C][C]2C3([C])[C][C][C]C([C])([C])[C]3[C][C]C2([C])C4([C])[C][C][C]5C([C])([C][C][C][C]5[C])[C]14;395.3671:[C]1[C][C]2C3([C])[C][C][C]C([C])([C])[C]3[C][C]C2([C])C4([C])[C][C][C]5C([C])([C][C][C][C]5[C])[C]14;411.3598:[C]1[C][C]2C3([C])[C][C][C]C([C])([C])[C]3[C][C]C2([C])C4([C])[C][C][C]5C([C])([C][C]C([C]5[C])=O)[C]14;412.3626:[C]1[C][C]2C3([C])[C][C][C]C([C])([C])[C]3[C][C]C2([C])C4([C])[C][C][C]5C([C])([C][C]C([C]5[C])=O)[C]14;413.375:[C]1[C][C]2C3([C])[C][C][C]C([C])([C])[C]3[C][C]C2([C])C4([C])[C][C][C]5C([C])([C][C][C]C5([C])[O])[C]14;414.3731:[C]1[C][C]2C3([C])[C][C][C]C([C])([C])[C]3[C][C]C2([C])C4([C])[C][C][C]5C([C])([C][C][C]C5([C])[O])[C]14 428.365430776 CNP0420856 C29H48O2 41.0391:[C3H6-H]+;55.054:[C4H8-H]+;57.0698:[C4H8]+H+;69.0702:[C5H10-H]+;71.0852:[C5H10]+H+;81.0696:[C6H10-H]+;82.0725:[C6H10]+;83.0856:[C6H12-H]+;85.0665:[C5H6O+2H]+H+;85.1014:[C6H12]+H+;95.0855:[C7H12-H]+;96.089:[C7H12]+;97.0643:[C6H8O]+H+;97.1011:[C7H13]+;101.0591:[C5H8O2]+H+;107.085:[C8H13-2H]+;109.0642:[C7H10O-H]+;109.1007:[C8H13]+;111.0799:[C7H10O]+H+;111.1176:[C8H13+H]+H+;113.0593:[C6H9O2]+;115.0755:[C6H9O2+H]+H+;121.064:[C8H10O-H]+;121.0996:[C9H15-2H]+;123.0801:[C8H10O]+H+;123.1169:[C9H16-H]+;125.0602:[C7H9O2]+;125.0957:[C8H10O+2H]+H+;125.1303:[C9H16]+H+;126.0621:[C7H9O2]+H+;135.0817:[C9H12O-H]+;135.1172:[C10H17-2H]+;136.12:[C10H17-H]+;137.1337:[C10H18-H]+;149.0965:[C10H14O-H]+;163.1108:[C11H16O-H]+;163.1471:[C12H21-2H]+;217.158:[C15H22O-H]+;230.1644:[C16H24O-2H]+;257.1874:[C18H26O-H]+;257.2285:[C19H31-2H]+;272.2071:[C19H28O]+;369.268:[C25H39O2-2H]+;393.3476:[C29H46-H]+;395.3671:[C29H46]+H+;411.3598:[C29H46O]+H+;412.3626:[C29H46O+H]+H+;413.375:[C29H48O]+H+;414.3731:[C29H48O+H]+H+ UHFFFAOYSA WQSYKNUUKPIYHA 744.8152939107692 41.0391_122.8;55.054_129.0;57.0698_139.4;69.0702_160.3;71.0852_164.4;81.0696_874.1;82.0725_83.3;83.0856_104.1;85.0665_87.4;85.1014_228.9;95.0855_999.0;96.089_91.6;97.0643_181.1;97.1011_333.0;101.0591_147.8;107.085_582.8;109.0642_95.7;109.1007_603.6;111.0799_141.5;111.1176_291.4;113.0593_89.5;115.0755_137.4;121.064_179.0;121.0996_416.2;123.0801_135.3;123.1169_291.4;125.0602_124.9;125.0957_228.9;125.1303_131.1;126.0621_83.3;135.0817_249.7;135.1172_312.2;136.12_145.7;137.1337_102.0;149.0965_204.0;163.1108_249.7;163.1471_208.1;217.158_95.7;230.1644_89.5;257.1874_133.2;257.2285_93.7;272.2071_85.3;369.268_93.7;393.3476_83.3;395.3671_437.1;411.3598_520.3;412.3626_145.7;413.375_312.2;414.3731_102.0 49 93 1833 1833_CNP0420856 0.6978920133030059 0.7527127376056881 InChI=1S/C29H48O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-22-17-27(31)26-16-21(30)12-14-29(26,6)25(22)13-15-28(23,24)5/h8-9,16,18-25,27,30-31H,7,10-15,17H2,1-6H3 796.0;696.0;696.0;696.0;696.0;1244.0;796.0;696.0;696.0;1392.0;348.0;1056.0;1156.0;796.0;696.0;1144.0;696.0;1492.0;1856.0;1244.0;796.0;796.0;696.0;348.0;1392.0;1492.0;1156.0;1244.0;1056.0;796.0;1044.0;1256.0;696.0;1044.0;1244.0;1156.0;1044.0;1044.0;1044.0;1244.0;1492.0;1044.0;1156.0;1056.0;1044.0;1156.0;1244.0;1408.0;1056.0;1156.0;1244.0;708.0;796.0;720.0;920.0;360.0;460.0 2 41.0391:[C]([C])[C];55.054:[C]=[C][C][C];57.0698:[C]([C])([C])[C];69.0702:[C]([C])[C][C]=[C];71.0852:[C]([C])([C])[C][C];79.0549:[C]1[C][C][C]([C])[C]1;81.0696:[C](=[C])[C][C]([C])[C];82.0725:[C](=[C])[C][C]([C])[C];83.0856:[C](=[C])[C][C]([C])[C];85.0665:[C]([C][C][O])[C][C];85.1014:[C]([C])[C][C]([C])[C];91.0533:[C]1[C][C][C]=[C][C]1[C];93.0696:[C]1[C][C][C]=[C][C]1[C];95.0855:[C](=[C])[C]([C])[C]([C])[C];96.089:[C](=[C])[C]([C])[C]([C])[C];97.0643:[C]1[C][C]([C]=[C][C]1)[O];97.1011:[C](=[C])[C]([C])[C]([C])[C];101.0591:[C]([C])([C]=[C][C][O])[O];107.0494:[C]1[C][C]([C][C]([C])[C]1)[O];107.085:[C]1[C][C]([C][C])[C]([C])[C]1;109.0642:[C]1[C][C]([C]=[C][C]1[C])[O];109.1007:[C](=[C][C][C])[C][C]([C])[C];111.0799:[C]1[C][C]([C]=[C][C]1[C])[O];111.1176:[C]([C])[C]([C]=[C])[C]([C])[C];113.0593:[C]([C])([C]=[C][C]([C])[O])[O];115.0755:[C]([C])([C]=[C][C]([C])[O])[O];121.064:[C]1[C][C][C]=C([C][O])[C]1[C];121.0996:[C](=[C][C]([C])[C])[C][C]([C])[C];123.0801:[C]1[C][C][C]=C([C][O])[C]1[C];123.1169:[C](=[C][C][C])[C]([C])[C]([C])[C];125.0602:[C]1[C][C]([C]=C([C][O])[C]1)[O];125.0957:[C]1[C][C][C]=C([C][O])[C]1[C];125.1303:[C](=[C][C][C])[C]([C])[C]([C])[C];126.0621:[C]1[C][C]([C]=C([C][O])[C]1)[O];133.1006:[C]=[C][C]([C])[C]1[C][C][C][C]1[C];135.0817:[C]1[C][C][C]=C([C]([C])[O])[C]1[C];135.1172:[C]=[C][C]([C])[C]1[C][C][C][C]1[C];136.12:[C]=[C][C]([C])[C]1[C][C][C][C]1[C];137.1337:[C](=[C][C]([C])[C])[C]([C])[C]([C])[C];147.1168:[C]1[C][C]C2([C])[C][C][C][C]([C])[C]12;149.0965:[C]([C])C1([C])[C][C][C][C](C1=[C])[O];149.1331:[C]1[C][C]C2([C])[C][C][C][C]([C])[C]12;161.0962:[C]1[C][C][C]=C2[C]([C][C][C]C12[C])[O];163.1108:[C]1[C][C][C]=C2[C]([C][C][C]C12[C])[O];163.1471:[C]1[C][C]([C][C])C2([C])[C][C][C][C][C]12;175.1111:[C]1[C][C][C]=C2[C]([C][C][C]([C])C12[C])[O];201.1648:[C]=[C][C]([C])[C]1[C][C][C]2[C]([C])[C][C][C]C12[C];217.158:[C]1[C][C]C2([C])[C][C][C]3[C]([C][C]([C][C]3[C])[O])[C]12;230.1644:[C]1[C][C][C]=C2[C]([C][C]3[C][C]([C])[C][C][C]3C12[C])[O];257.1874:[C]([C])[C]1[C]2[C][C](C3=[C][C][C][C]C3([C])[C]2[C][C][C]1[C])[O];257.2285:[C](=[C][C]([C])[C]1[C][C][C]2[C][C][C][C]C12[C])[C]([C])[C]([C])[C];272.2071:[C]1[C][C]C2([C])[C][C][C]3[C]([C][C](C4=[C][C][C][C]C34[C])[O])[C]12;369.268:[C](=[C][C]([C])[C]1[C][C][C]2[C]3[C][C](C4=[C][C]([C][C]C4([C])[C]3[C][C]C12[C])[O])[O])[C][C];393.3476:[C]([C])[C]([C]=[C][C]([C])[C]1[C][C][C]2[C]3[C][C]C4=[C][C][C][C]C4([C])[C]3[C][C]C12[C])[C]([C])[C];395.3671:[C]([C])[C]([C]=[C][C]([C])[C]1[C][C][C]2[C]3[C][C]C4=[C][C][C][C]C4([C])[C]3[C][C]C12[C])[C]([C])[C];411.3598:[C]([C])[C]([C]=[C][C]([C])[C]1[C][C][C]2[C]3[C][C](C4=[C][C][C][C]C4([C])[C]3[C][C]C12[C])[O])[C]([C])[C];412.3626:[C]([C])[C]([C]=[C][C]([C])[C]1[C][C][C]2[C]3[C][C](C4=[C][C][C][C]C4([C])[C]3[C][C]C12[C])[O])[C]([C])[C] 428.365430776 CNP0100037 C29H48O2 41.0391:[C3H6-H]+;55.054:[C4H6]+H+;57.0698:[C4H8]+H+;69.0702:[C5H8]+H+;71.0852:[C5H10]+H+;79.0549:[C6H9-2H]+;81.0696:[C6H10-H]+;82.0725:[C6H10]+;83.0856:[C6H10]+H+;85.0665:[C5H9O]+;85.1014:[C6H13]+;91.0533:[C7H7]+;93.0696:[C7H7+H]+H+;95.0855:[C7H12-H]+;96.089:[C7H12]+;97.0643:[C6H7O+H]+H+;97.1011:[C7H12]+H+;101.0591:[C5H7O2+H]+H+;107.0494:[C7H9O-2H]+;107.085:[C8H13-2H]+;109.0642:[C7H10O-H]+;109.1007:[C8H14-H]+;111.0799:[C7H10O]+H+;111.1176:[C8H15]+;113.0593:[C6H9O2]+;115.0755:[C6H9O2+H]+H+;121.064:[C8H10O-H]+;121.0996:[C9H15-2H]+;123.0801:[C8H10O]+H+;123.1169:[C9H16-H]+;125.0602:[C7H9O2]+;125.0957:[C8H10O+2H]+H+;125.1303:[C9H16]+H+;126.0621:[C7H9O2]+H+;133.1006:[C10H15-2H]+;135.0817:[C9H12O-H]+;135.1172:[C10H15]+;136.12:[C10H15]+H+;137.1337:[C10H17]+;147.1168:[C11H17-2H]+;149.0965:[C10H14O-H]+;149.1331:[C11H17]+;161.0962:[C11H14O-H]+;163.1108:[C11H14O]+H+;163.1471:[C12H19]+;175.1111:[C12H16O-H]+;201.1648:[C15H23-2H]+;217.158:[C15H22O-H]+;230.1644:[C16H22O]+;257.1874:[C18H26O-H]+;257.2285:[C19H31-2H]+;272.2071:[C19H27O]+H+;369.268:[C25H38O2-H]+;393.3476:[C29H44]+H+;395.3671:[C29H44+2H]+H+;411.3598:[C29H46O]+H+;412.3626:[C29H46O+H]+H+ UHFFFAOYSA YLQCVNVIULEHRQ 743.6888909031534 41.0391_122.8;55.054_129.0;57.0698_139.4;69.0702_160.3;71.0852_164.4;79.0549_174.8;81.0696_874.1;82.0725_83.3;83.0856_104.1;85.0665_87.4;85.1014_228.9;91.0533_179.0;93.0696_541.1;95.0855_999.0;96.089_91.6;97.0643_181.1;97.1011_333.0;101.0591_147.8;107.0494_291.4;107.085_582.8;109.0642_95.7;109.1007_603.6;111.0799_141.5;111.1176_291.4;113.0593_89.5;115.0755_137.4;121.064_179.0;121.0996_416.2;123.0801_135.3;123.1169_291.4;125.0602_124.9;125.0957_228.9;125.1303_131.1;126.0621_83.3;133.1006_374.6;135.0817_249.7;135.1172_312.2;136.12_145.7;137.1337_102.0;147.1168_333.0;149.0965_204.0;149.1331_270.6;161.0962_116.5;163.1108_249.7;163.1471_208.1;175.1111_457.9;201.1648_118.6;217.158_95.7;230.1644_89.5;257.1874_133.2;257.2285_93.7;272.2071_85.3;369.268_93.7;393.3476_83.3;395.3671_437.1;411.3598_520.3;412.3626_145.7 57 93 1833 1833_CNP0100037 0.9118649223753538 0.7519748645819571 InChI=1S/C29H48O2/c1-18-24(31)21(30)16-23-27(18,5)11-9-22-28(6)15-14-26(4)13-12-25(2,3)17-20(26)19(28)8-10-29(22,23)7/h18-23,30H,8-17H2,1-7H3 796.0;796.0;696.0;796.0;696.0;1492.0;1392.0;796.0;1256.0;696.0;1492.0;1392.0;1392.0;1392.0;696.0;1244.0;1492.0;1044.0;1392.0;1144.0;1392.0;1492.0;1156.0;1244.0;1056.0;796.0;1044.0;1256.0;696.0;1044.0;1156.0;1244.0;1144.0;796.0;1156.0;1492.0;1492.0;1492.0;1156.0;1156.0;1244.0;1056.0;1244.0;1303.0;1103.0;360.0;460.0;743.0;843.0 2 41.0391:[C]([C])[C];55.054:[C]([C])([C])[C];57.0698:[C]([C])([C])[C];69.0702:C([C])([C])([C])[C];71.0852:C([C])([C])([C])[C];81.0696:[C]([C])[C]([C])[C][C];82.0725:[C]([C])[C]([C])[C][C];83.0856:[C][C]C([C])([C])[C];85.0665:[C]([C])C([C][C])=O;85.1014:[C][C]C([C])([C])[C];95.0855:[C]([C])[C][C][C]([C])[C];96.089:[C]([C])[C][C][C]([C])[C];97.0643:[C]([C])([C]=O)[C]([C])[C];97.1011:[C][C]C([C])([C])[C][C];101.0591:[C]([C])C([C]([C])[O])=O;107.085:[C]1[C][C]([C])[C][C][C]1[C];109.0642:[C]([C])([C]=O)[C]([C])[C][C];109.1007:[C]1[C][C]([C])[C][C][C]1[C];111.0799:[C]([C])[C]([C])[C]([C])[C]=O;111.1176:[C]1[C][C]([C])[C][C][C]1[C];113.0593:[C]([C])(C([C][O])=O)[C][C];115.0755:[C]([C])(C([C][O])=O)[C][C];121.064:[C]1([C])C([C][C][C][C]1[C])=O;121.0996:[C]1[C][C]([C])[C][C]C1([C])[C];123.0801:[C]1([C])C([C][C][C][C]1[C])=O;123.1169:[C]1[C]C([C])([C])[C][C][C]1[C];125.0602:[C]1([C][C][C]([C])[C]C1=O)[O];125.0957:[C]1([C])C([C][C][C][C]1[C])=O;125.1303:[C]1[C]C([C])([C])[C][C][C]1[C];126.0621:[C]1([C][C][C]([C])[C]C1=O)[O];135.0817:[C]1([C])C([C][C][C]C1([C])[C])=O;135.1172:[C]1[C][C]([C])[C][C]C1([C])[C][C];136.12:[C]1[C][C]([C])[C][C]C1([C])[C][C];137.1337:[C]1[C]C([C])([C])[C][C]C1([C])[C];149.0965:[C]([C])C1([C])[C]([C])C([C][C][C]1)=O;149.1331:[C][C][C]1[C]C([C])([C])[C][C][C]1[C];163.1108:[C]1[C][C][C]([C])[C]C1([C])[C]([C])[C]=O;163.1471:[C][C][C]1[C]([C])C([C])([C])[C][C][C]1[C];217.158:[C]([C])C1([C])[C][C][C]C2([C])[C]([C])C([C][C][C]21)=O;257.1874:[C]1[C][C][C]([C])[C]2[C][C]C3([C])[C]([C])C([C][C][C]3C12[C])=O;257.2285:[C]1[C][C]2[C]3[C][C]([C])[C][C]C3([C])[C][C]C2([C])[C]([C])[C]1[C];272.2071:[C]1[C][C]C([C])([C])[C]2[C][C]C3([C])[C]([C])C([C][C][C]3C12[C])=O;369.268:[C]1[C][C]2[C]([C])C([C])([C][C])[C][C]C2([C])[C]3[C][C]C4([C])[C]C([C]([C][C]4C13[C])[O])=O;393.3476:[C]1[C][C]2[C]3[C]C([C])([C])[C][C]C3([C])[C][C]C2([C])[C]4[C][C]C5([C])[C]([C])[C][C][C][C]5C14[C];395.3671:[C]1[C][C]2[C]3[C]C([C])([C])[C][C]C3([C])[C][C]C2([C])[C]4[C][C]C5([C])[C]([C])[C][C][C][C]5C14[C];411.3598:[C]1[C][C]2[C]3[C]C([C])([C])[C][C]C3([C])[C][C]C2([C])[C]4[C][C]C5([C])[C]([C])C([C][C][C]5C14[C])=O;412.3626:[C]1[C][C]2[C]3[C]C([C])([C])[C][C]C3([C])[C][C]C2([C])[C]4[C][C]C5([C])[C]([C])C([C][C][C]5C14[C])=O;413.375:[C]1[C][C]2[C]3[C]C([C])([C])[C][C]C3([C])[C][C]C2([C])[C]4[C][C]C5([C])[C]([C])[C][C]([C][C]5C14[C])[O];414.3731:[C]1[C][C]2[C]3[C]C([C])([C])[C][C]C3([C])[C][C]C2([C])[C]4[C][C]C5([C])[C]([C])[C][C]([C][C]5C14[C])[O] 428.365430776 CNP0401863 C29H48O2 41.0391:[C3H6-H]+;55.054:[C4H8-H]+;57.0698:[C4H8]+H+;69.0702:[C5H10-H]+;71.0852:[C5H10]+H+;81.0696:[C6H10-H]+;82.0725:[C6H10]+;83.0856:[C6H12-H]+;85.0665:[C5H6O+2H]+H+;85.1014:[C6H12]+H+;95.0855:[C7H12-H]+;96.089:[C7H12]+;97.0643:[C6H9O]+;97.1011:[C7H13]+;101.0591:[C5H8O2]+H+;107.085:[C8H13-2H]+;109.0642:[C7H10O-H]+;109.1007:[C8H13]+;111.0799:[C7H11O]+;111.1176:[C8H13+H]+H+;113.0593:[C6H9O2]+;115.0755:[C6H9O2+H]+H+;121.064:[C8H10O-H]+;121.0996:[C9H15-2H]+;123.0801:[C8H10O]+H+;123.1169:[C9H16-H]+;125.0602:[C7H9O2]+;125.0957:[C8H10O+2H]+H+;125.1303:[C9H16]+H+;126.0621:[C7H9O2]+H+;135.0817:[C9H12O-H]+;135.1172:[C10H17-2H]+;136.12:[C10H17-H]+;137.1337:[C10H18-H]+;149.0965:[C10H14O-H]+;149.1331:[C11H18-H]+;163.1108:[C11H16O-H]+;163.1471:[C12H20-H]+;217.158:[C15H22O-H]+;257.1874:[C18H26O-H]+;257.2285:[C19H31-2H]+;272.2071:[C19H28O]+;369.268:[C25H39O2-2H]+;393.3476:[C29H47-2H]+;395.3671:[C29H47]+;411.3598:[C29H46O]+H+;412.3626:[C29H46O+H]+H+;413.375:[C29H48O]+H+;414.3731:[C29H48O+H]+H+ UHFFFAOYSA MMDPLUUABNGOFT 742.9598638211999 41.0391_122.8;55.054_129.0;57.0698_139.4;69.0702_160.3;71.0852_164.4;81.0696_874.1;82.0725_83.3;83.0856_104.1;85.0665_87.4;85.1014_228.9;95.0855_999.0;96.089_91.6;97.0643_181.1;97.1011_333.0;101.0591_147.8;107.085_582.8;109.0642_95.7;109.1007_603.6;111.0799_141.5;111.1176_291.4;113.0593_89.5;115.0755_137.4;121.064_179.0;121.0996_416.2;123.0801_135.3;123.1169_291.4;125.0602_124.9;125.0957_228.9;125.1303_131.1;126.0621_83.3;135.0817_249.7;135.1172_312.2;136.12_145.7;137.1337_102.0;149.0965_204.0;149.1331_270.6;163.1108_249.7;163.1471_208.1;217.158_95.7;257.1874_133.2;257.2285_93.7;272.2071_85.3;369.268_93.7;393.3476_83.3;395.3671_437.1;411.3598_520.3;412.3626_145.7;413.375_312.2;414.3731_102.0 49 93 1833 1833_CNP0401863 0.6971153341245275 0.7516552574014222 InChI=1S/C29H48O2/c1-5-6-7-8-9-10-11-22-13-15-26-25-14-12-23-20-24(31-21(2)30)16-18-29(23,4)27(25)17-19-28(22,26)3/h12,22,24-27H,5-11,13-20H2,1-4H3 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41.0391:[C]([C])[C];55.054:[C]([C])[C][C];57.0698:[C]([C])[C][C];69.0702:[C]([C])[C][C][C];71.0852:[C]([C])[C][C][C];79.0549:[C]1[C][C][C]([C])[C]1;81.0696:[C]1[C][C][C]([C])[C]1;82.0725:[C]([C])[C][C][C][C];83.0856:[C]([C])[C][C][C][C];85.0665:[C]([C])O[C]([C])[C];85.1014:[C]([C])[C][C][C][C];93.0696:[C]1[C][C]([C])[C]([C])[C]1;95.0855:[C]1[C][C]([C])[C]([C])[C]1;96.089:[C]([C])[C][C][C][C][C];97.0643:[C][C][C]([C])O[C][C];97.1011:[C]([C])[C][C][C][C][C];101.0591:C([C])(=O)O[C]([C])[C];105.0698:[C]1[C][C][C]C(=[C])[C]1[C];107.085:[C]1[C][C][C]C(=[C])[C]1[C];109.0642:[C]1[C][C]([C][C][C]1[C])[O];109.1007:[C]([C])[C]1[C][C][C][C]1[C];111.0799:[C]1[C][C]([C][C][C]1[C])[O];111.1176:[C]([C])[C][C][C][C][C][C];113.0593:[C][C][C]([C])OC([C])=O;115.0755:[C][C][C]([C])OC([C])=O;119.0851:[C][C]=C1[C][C][C][C][C]1[C];121.064:[C]1[C][C]([C]C(=[C])[C]1[C])[O];121.0996:[C][C]=C1[C][C][C][C][C]1[C];123.0801:[C]1[C][C]([C]C(=[C])[C]1[C])[O];123.1169:[C]([C])[C][C]1[C][C][C][C]1[C];125.0602:C([C])(=O)O[C]([C])[C][C]=[C];125.0957:[C]1[C][C]([C]C(=[C])[C]1[C])[O];125.1303:[C]([C])[C][C][C][C][C][C][C];126.0621:C([C])(=O)O[C]([C])[C][C]=[C];133.1006:[C]1[C][C]C2([C])[C][C][C][C][C]12;135.0817:[C][C]=C1[C][C]([C][C][C]1[C])[O];135.1172:[C]1[C][C]C2([C])[C][C][C][C][C]12;136.12:[C]1[C][C]C2([C])[C][C][C][C][C]12;137.1337:[C]([C])[C][C][C]1[C][C][C][C]1[C];145.1001:[C]1[C]=C2[C][C][C][C]C2([C])[C][C]1;147.1168:[C]1[C]=C2[C][C][C][C]C2([C])[C][C]1;149.0965:[C]1[C][C]([C]C(=[C])[C]1[C])O[C][C];149.1331:[C]1[C][C]([C])C2([C])[C][C][C][C][C]12;159.1165:[C]1[C]=C2[C][C][C][C]C2([C])[C]([C])[C]1;161.0962:[C]1[C]=C2[C][C]([C][C]C2([C])[C][C]1)[O];163.1108:[C]1[C]=C2[C][C]([C][C]C2([C])[C][C]1)[O];163.1471:[C]([C])[C]1[C][C][C]2[C][C][C][C]C12[C];173.1319:[C]1[C]=C2[C][C][C][C]C2([C])[C]([C][C])[C]1;175.1111:[C]1[C]=C2[C][C]([C][C]C2([C])[C]([C])[C]1)[O];186.1367:[C]1[C]=C([C])C([C])([C])[C]2[C][C][C]([C])[C][C]12;201.1648:[C]1[C]=[C][C]([C])[C]2[C][C]C3([C])[C][C][C][C]3[C]12;217.158:[C]1[C]=C2[C][C]([C][C]C2([C])[C]([C][C])[C]1)O[C][C];230.1644:[C]1[C]=C2[C][C]([C][C]C2([C])[C]3[C][C][C]([C])[C][C]13)[O];255.2105:[C]1[C]=C2[C][C][C][C]C2([C])[C]3[C][C]C4([C])[C][C][C][C]4[C]13;257.1874:[C]1[C]=C2[C][C]([C][C]C2([C])[C]3[C][C][C]([C])[C]([C][C])[C]13)[O];257.2285:[C]1[C]=C2[C][C][C][C]C2([C])[C]3[C][C]C4([C])[C][C][C][C]4[C]13;272.2071:[C]1[C]=C2[C][C]([C][C]C2([C])[C]3[C][C]C4([C])[C][C][C][C]4[C]13)[O];369.268:[C]([C])[C][C][C][C]1[C][C][C]2[C]3[C][C]=C4[C][C]([C][C]C4([C])[C]3[C][C]C12[C])O[C]=O;411.3598:[C]([C])[C][C][C][C][C][C][C]1[C][C][C]2[C]3[C][C]=C4[C][C]([C][C]C4([C])[C]3[C][C]C12[C])O[C][C];412.3626:[C]([C])[C][C][C][C][C][C][C]1[C][C][C]2[C]3[C][C]=C4[C][C]([C][C]C4([C])[C]3[C][C]C12[C])O[C][C];413.375:[C]([C])[C][C][C][C][C][C][C]1[C][C][C]2[C]3[C][C]=C4[C][C]([C][C]C4([C])[C]3[C][C]C12[C])O[C][C];414.3731:[C]([C])[C][C][C][C][C][C][C]1[C][C][C]2[C]3[C][C]=C4[C][C]([C][C]C4([C])[C]3[C][C]C12[C])O[C][C] 428.365430776 CNP0385486 C29H48O2 41.0391:[C3H6-H]+;55.054:[C4H8-H]+;57.0698:[C4H9]+;69.0702:[C5H10-H]+;71.0852:[C5H11]+;79.0549:[C6H9-2H]+;81.0696:[C6H9]+;82.0725:[C6H12-2H]+;83.0856:[C6H12-H]+;85.0665:[C5H8O]+H+;85.1014:[C6H13]+;93.0696:[C7H11-2H]+;95.0855:[C7H11]+;96.089:[C7H14-2H]+;97.0643:[C6H10O-H]+;97.1011:[C7H14-H]+;101.0591:[C5H8O2]+H+;105.0698:[C8H11-2H]+;107.085:[C8H11]+;109.0642:[C7H10O-H]+;109.1007:[C8H13]+;111.0799:[C7H10O]+H+;111.1176:[C8H15]+;113.0593:[C6H10O2-H]+;115.0755:[C6H10O2]+H+;119.0851:[C9H13-2H]+;121.064:[C8H11O-2H]+;121.0996:[C9H13]+;123.0801:[C8H11O]+;123.1169:[C9H15]+;125.0602:[C7H9O2]+;125.0957:[C8H11O+H]+H+;125.1303:[C9H18-H]+;126.0621:[C7H9O2]+H+;133.1006:[C10H15-2H]+;135.0817:[C9H13O-2H]+;135.1172:[C10H15]+;136.12:[C10H15]+H+;137.1337:[C10H17]+;145.1001:[C11H15-2H]+;147.1168:[C11H15]+;149.0965:[C10H14O-H]+;149.1331:[C11H17]+;159.1165:[C12H17-2H]+;161.0962:[C11H15O-2H]+;163.1108:[C11H15O]+;163.1471:[C12H19]+;173.1319:[C13H19-2H]+;175.1111:[C12H17O-2H]+;186.1367:[C14H20-2H]+;201.1648:[C15H21]+;217.158:[C15H22O-H]+;230.1644:[C16H23O-H]+;255.2105:[C19H28-H]+;257.1874:[C18H27O-2H]+;257.2285:[C19H28]+H+;272.2071:[C19H28O]+;369.268:[C25H38O2-H]+;411.3598:[C29H48O-H]+;412.3626:[C29H48O]+;413.375:[C29H48O]+H+;414.3731:[C29H48O+H]+H+ UHFFFAOYSA RSYAEGYTIQGKTB 742.6440882301388 41.0391_122.8;55.054_129.0;57.0698_139.4;69.0702_160.3;71.0852_164.4;79.0549_174.8;81.0696_874.1;82.0725_83.3;83.0856_104.1;85.0665_87.4;85.1014_228.9;93.0696_541.1;95.0855_999.0;96.089_91.6;97.0643_181.1;97.1011_333.0;101.0591_147.8;105.0698_707.6;107.085_582.8;109.0642_95.7;109.1007_603.6;111.0799_141.5;111.1176_291.4;113.0593_89.5;115.0755_137.4;119.0851_160.3;121.064_179.0;121.0996_416.2;123.0801_135.3;123.1169_291.4;125.0602_124.9;125.0957_228.9;125.1303_131.1;126.0621_83.3;133.1006_374.6;135.0817_249.7;135.1172_312.2;136.12_145.7;137.1337_102.0;145.1001_374.6;147.1168_333.0;149.0965_204.0;149.1331_270.6;159.1165_478.7;161.0962_116.5;163.1108_249.7;163.1471_208.1;173.1319_228.9;175.1111_457.9;186.1367_91.6;201.1648_118.6;217.158_95.7;230.1644_89.5;255.2105_99.9;257.1874_133.2;257.2285_93.7;272.2071_85.3;369.268_93.7;411.3598_520.3;412.3626_145.7;413.375_312.2;414.3731_102.0 62 93 1833 1833_CNP0385486 0.7394931331560307 0.7512509148801059 InChI=1S/C29H48O2/c1-19(2)8-7-9-20(3)25-12-13-26-24-11-10-22-18-23(31-21(4)30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-20,23-27H,7-9,11-18H2,1-6H3 796.0;796.0;348.0;796.0;348.0;1244.0;1044.0;1044.0;1044.0;1439.0;348.0;1244.0;1044.0;896.0;1539.0;796.0;696.0;1256.0;1056.0;1420.0;1044.0;1320.0;1044.0;796.0;696.0;1256.0;1256.0;1056.0;1056.0;1044.0;1392.0;1156.0;796.0;1392.0;1244.0;1256.0;1044.0;1044.0;1044.0;1256.0;1056.0;1539.0;1044.0;1256.0;1256.0;1056.0;1044.0;1256.0;1256.0;1592.0;1044.0;1539.0;1156.0;808.0;1256.0;708.0;708.0;796.0;843.0;743.0;743.0;843.0 2 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428.365430776 CNP0269050 C29H48O2 41.0391:[C3H6-H]+;55.054:[C4H8-H]+;57.0698:[C4H9]+;69.0702:[C5H10-H]+;71.0852:[C5H11]+;79.0549:[C6H9-2H]+;81.0696:[C6H9]+;82.0725:[C6H9]+H+;83.0856:[C6H11]+;85.0665:[C5H8O]+H+;85.1014:[C6H13]+;93.0696:[C7H11-2H]+;95.0855:[C7H11]+;96.089:[C7H14-2H]+;97.0643:[C6H10O-H]+;97.1011:[C7H14-H]+;101.0591:[C5H8O2]+H+;105.0698:[C8H11-2H]+;107.085:[C8H11]+;109.0642:[C7H10O-H]+;109.1007:[C8H13]+;111.0799:[C7H10O]+H+;111.1176:[C8H15]+;113.0593:[C6H10O2-H]+;115.0755:[C6H10O2]+H+;119.0851:[C9H13-2H]+;121.064:[C8H11O-2H]+;121.0996:[C9H13]+;123.0801:[C8H11O]+;123.1169:[C9H15]+;125.0602:[C7H9O2]+;125.0957:[C8H11O+H]+H+;125.1303:[C9H18-H]+;126.0621:[C7H9O2]+H+;133.1006:[C10H15-2H]+;135.0817:[C9H13O-2H]+;135.1172:[C10H15]+;136.12:[C10H15]+H+;137.1337:[C10H17]+;145.1001:[C11H15-2H]+;147.1168:[C11H15]+;149.0965:[C10H14O-H]+;149.1331:[C11H17]+;159.1165:[C12H17-2H]+;161.0962:[C11H15O-2H]+;163.1108:[C11H15O]+;163.1471:[C12H19]+;173.1319:[C13H19-2H]+;175.1111:[C12H17O-2H]+;186.1367:[C14H20-2H]+;201.1648:[C15H21]+;217.158:[C15H22O-H]+;230.1644:[C16H23O-H]+;255.2105:[C19H28-H]+;257.1874:[C18H27O-2H]+;257.2285:[C19H28]+H+;272.2071:[C19H28O]+;369.268:[C25H38O2-H]+;411.3598:[C29H48O-H]+;412.3626:[C29H48O]+;413.375:[C29H48O]+H+;414.3731:[C29H48O+H]+H+ 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InChI=1S/C29H48O2/c1-19(2)8-7-9-20(3)24-15-17-29(6)25(24)12-13-26-27(29)11-10-22-18-23(31-21(4)30)14-16-28(22,26)5/h10,19-20,23-27H,7-9,11-18H2,1-6H3 796.0;796.0;348.0;796.0;348.0;1244.0;1044.0;1044.0;1044.0;1439.0;348.0;1244.0;1044.0;896.0;1539.0;796.0;696.0;1256.0;1056.0;1420.0;1044.0;1320.0;1044.0;796.0;696.0;1256.0;1256.0;1056.0;1056.0;1044.0;1392.0;1156.0;796.0;1392.0;1244.0;1256.0;1044.0;1044.0;1044.0;1256.0;1056.0;1539.0;1044.0;1256.0;1256.0;1056.0;1044.0;1256.0;1256.0;1592.0;1044.0;1539.0;1156.0;808.0;1256.0;708.0;708.0;796.0;843.0;743.0;743.0;843.0 2 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428.365430776 CNP0275542 C29H48O2 41.0391:[C3H6-H]+;55.054:[C4H8-H]+;57.0698:[C4H9]+;69.0702:[C5H10-H]+;71.0852:[C5H11]+;79.0549:[C6H9-2H]+;81.0696:[C6H9]+;82.0725:[C6H9]+H+;83.0856:[C6H11]+;85.0665:[C5H8O]+H+;85.1014:[C6H13]+;93.0696:[C7H11-2H]+;95.0855:[C7H11]+;96.089:[C7H14-2H]+;97.0643:[C6H10O-H]+;97.1011:[C7H14-H]+;101.0591:[C5H8O2]+H+;105.0698:[C8H11-2H]+;107.085:[C8H11]+;109.0642:[C7H10O-H]+;109.1007:[C8H13]+;111.0799:[C7H10O]+H+;111.1176:[C8H15]+;113.0593:[C6H10O2-H]+;115.0755:[C6H10O2]+H+;119.0851:[C9H13-2H]+;121.064:[C8H11O-2H]+;121.0996:[C9H13]+;123.0801:[C8H11O]+;123.1169:[C9H15]+;125.0602:[C7H9O2]+;125.0957:[C8H11O+H]+H+;125.1303:[C9H18-H]+;126.0621:[C7H9O2]+H+;133.1006:[C10H15-2H]+;135.0817:[C9H13O-2H]+;135.1172:[C10H15]+;136.12:[C10H15]+H+;137.1337:[C10H17]+;145.1001:[C11H15-2H]+;147.1168:[C11H15]+;149.0965:[C10H14O-H]+;149.1331:[C11H17]+;159.1165:[C12H17-2H]+;161.0962:[C11H15O-2H]+;163.1108:[C11H15O]+;163.1471:[C12H19]+;173.1319:[C13H19-2H]+;175.1111:[C12H17O-2H]+;186.1367:[C14H20-2H]+;201.1648:[C15H21]+;217.158:[C15H22O-H]+;230.1644:[C16H23O-H]+;255.2105:[C19H28-H]+;257.1874:[C18H27O-2H]+;257.2285:[C19H28]+H+;272.2071:[C19H28O]+;369.268:[C25H38O2-H]+;411.3598:[C29H48O-H]+;412.3626:[C29H48O]+;413.375:[C29H48O]+H+;414.3731:[C29H48O+H]+H+ UHFFFAOYSA GWIBGOYEUNBRDT 742.2445931423059 41.0391_122.8;55.054_129.0;57.0698_139.4;69.0702_160.3;71.0852_164.4;79.0549_174.8;81.0696_874.1;82.0725_83.3;83.0856_104.1;85.0665_87.4;85.1014_228.9;93.0696_541.1;95.0855_999.0;96.089_91.6;97.0643_181.1;97.1011_333.0;101.0591_147.8;105.0698_707.6;107.085_582.8;109.0642_95.7;109.1007_603.6;111.0799_141.5;111.1176_291.4;113.0593_89.5;115.0755_137.4;119.0851_160.3;121.064_179.0;121.0996_416.2;123.0801_135.3;123.1169_291.4;125.0602_124.9;125.0957_228.9;125.1303_131.1;126.0621_83.3;133.1006_374.6;135.0817_249.7;135.1172_312.2;136.12_145.7;137.1337_102.0;145.1001_374.6;147.1168_333.0;149.0965_204.0;149.1331_270.6;159.1165_478.7;161.0962_116.5;163.1108_249.7;163.1471_208.1;173.1319_228.9;175.1111_457.9;186.1367_91.6;201.1648_118.6;217.158_95.7;230.1644_89.5;255.2105_99.9;257.1874_133.2;257.2285_93.7;272.2071_85.3;369.268_93.7;411.3598_520.3;412.3626_145.7;413.375_312.2;414.3731_102.0 62 93 1833 1833_CNP0275542 0.7393259053427231 0.7494498220468212 InChI=1S/C29H48O2/c1-24(2)12-13-25(3)14-16-28(6)21-10-11-27(5)20(9-8-19(30)23(27)31)26(21,4)15-17-29(28,7)22(25)18-24/h20-23,31H,8-18H2,1-7H3 796.0;796.0;696.0;796.0;696.0;1492.0;1392.0;796.0;1392.0;1156.0;696.0;1244.0;1056.0;1492.0;1392.0;1392.0;1392.0;1492.0;1244.0;1156.0;1244.0;1056.0;1044.0;1203.0;1103.0;1256.0;1144.0;360.0;1044.0;460.0;1144.0;743.0;843.0;1156.0;1244.0;1056.0;796.0;796.0;1256.0;696.0;696.0;1156.0;1244.0;1144.0;796.0;1492.0;1492.0;1156.0 2 41.0391:[C]([C])[C];55.054:[C]([C])([C])[C];57.0698:[C]([C])([C])[C];69.0702:C([C])([C])([C])[C];71.0852:C([C])([C])([C])[C];81.0696:[C][C][C]([C])[C][C];82.0725:[C][C][C]([C])[C][C];83.0856:[C][C]C([C])([C])[C];85.0665:[C]([C])[C]([C])[C][O];85.1014:[C][C]C([C])([C])[C];95.0855:[C][C]C([C])([C])[C][C];96.089:[C][C]C([C])([C])[C][C];97.0643:[C]([C][C]=O)[C][C][C];97.1011:[C]([C][C]([C])[C])[C][C];101.0591:C([C])([C]([C][C])[O])=O;107.0494:[C]1[C]C([C][C]([C])[C]1)=O;107.085:[C]1[C][C]([C])[C][C][C]1[C];109.0642:[C]1[C]C([C][C]([C])[C]1)=O;109.1007:[C]1[C][C]([C])[C][C][C]1[C];111.0799:[C]1[C]C([C][C]([C])[C]1)=O;111.1176:[C]1[C][C]([C])[C][C][C]1[C];113.0593:C([C])([C]([C]([C])[C])[O])=O;115.0755:C([C])([C]([C]([C])[C])[O])=O;121.064:[C]1[C]C([C]C([C])([C])[C]1)=O;121.0996:[C]1[C][C]([C])[C][C]C1([C])[C];123.0801:[C]1[C]C([C]C([C])([C])[C]1)=O;123.1169:[C]1[C]C([C])([C])[C][C][C]1[C];125.0602:[C]1[C]C([C]([C]([C])[C]1)[O])=O;125.0957:[C]1[C]C([C]C([C])([C])[C]1)=O;125.1303:[C]1[C]C([C])([C])[C][C][C]1[C];126.0621:[C]1[C]C([C]([C]([C])[C]1)[O])=O;135.0817:[C]1[C]C([C]C([C])([C][C])[C]1)=O;135.1172:[C]1[C][C]([C])[C][C]C1([C])[C][C];136.12:[C]1[C][C]([C])[C][C]C1([C])[C][C];137.1337:[C]1[C]C([C])([C])[C][C]C1([C])[C];149.1331:[C]1[C][C]C([C])([C][C])[C]([C])[C]1[C];163.1471:[C]1[C]C([C])([C])[C]C([C])([C][C])[C]1[C];175.1111:[C]1[C]C([C]C2([C])[C][C][C][C]([C])[C]12)=O;257.1874:[C]1[C]C([C]C2([C])[C][C][C]3C([C])([C][C][C]([C])[C]3[C])[C]12)=O;257.2285:[C]1[C][C]([C])[C][C]2C1([C])[C][C]C3([C])[C][C]([C])[C][C]C23[C];272.2071:[C]1[C]C([C]C2([C])[C][C][C]3C([C])([C][C][C]([C])C3([C])[C])[C]12)=O;369.268:[C]1[C]C([C](C2([C])[C][C][C]3C([C])([C][C]C4([C])[C]([C])[C]([C][C])[C][C]C34[C])[C]12)[O])=O;393.3476:[C]1[C][C][C]C2([C])[C][C][C]3C([C])([C][C]C4([C])[C]5[C]C([C])([C])[C][C]C5([C])[C][C]C34[C])[C]12;395.3671:[C]1[C][C][C]C2([C])[C][C][C]3C([C])([C][C]C4([C])[C]5[C]C([C])([C])[C][C]C5([C])[C][C]C34[C])[C]12;411.3598:[C]1[C]C([C]C2([C])[C][C][C]3C([C])([C][C]C4([C])[C]5[C]C([C])([C])[C][C]C5([C])[C][C]C34[C])[C]12)=O;412.3626:[C]1[C]C([C]C2([C])[C][C][C]3C([C])([C][C]C4([C])[C]5[C]C([C])([C])[C][C]C5([C])[C][C]C34[C])[C]12)=O;413.375:[C]1[C][C][C](C2([C])[C][C][C]3C([C])([C][C]C4([C])[C]5[C]C([C])([C])[C][C]C5([C])[C][C]C34[C])[C]12)[O];414.3731:[C]1[C][C][C](C2([C])[C][C][C]3C([C])([C][C]C4([C])[C]5[C]C([C])([C])[C][C]C5([C])[C][C]C34[C])[C]12)[O] 428.365430776 CNP0282672 C29H48O2 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GMAZQCGBYZQTJQ 740.4650925909272 41.0391_122.8;55.054_129.0;57.0698_139.4;69.0702_160.3;71.0852_164.4;81.0696_874.1;82.0725_83.3;83.0856_104.1;85.0665_87.4;85.1014_228.9;95.0855_999.0;96.089_91.6;97.0643_181.1;97.1011_333.0;101.0591_147.8;107.0494_291.4;107.085_582.8;109.0642_95.7;109.1007_603.6;111.0799_141.5;111.1176_291.4;113.0593_89.5;115.0755_137.4;121.064_179.0;121.0996_416.2;123.0801_135.3;123.1169_291.4;125.0602_124.9;125.0957_228.9;125.1303_131.1;126.0621_83.3;135.0817_249.7;135.1172_312.2;136.12_145.7;137.1337_102.0;149.1331_270.6;163.1471_208.1;175.1111_457.9;257.1874_133.2;257.2285_93.7;272.2071_85.3;369.268_93.7;393.3476_83.3;395.3671_437.1;411.3598_520.3;412.3626_145.7;413.375_312.2;414.3731_102.0 48 93 1833 1833_CNP0282672 0.6960710280735954 0.7494206884527169 InChI=1S/C29H48O2/c1-24(2)12-7-13-25(3)22(24)10-15-27(5)23(25)11-17-29(30)26(4)14-8-19(21-18-31-21)20(26)9-16-28(27,29)6/h19-23,30H,7-18H2,1-6H3 796.0;796.0;696.0;796.0;1156.0;696.0;1244.0;1044.0;1044.0;796.0;696.0;1156.0;696.0;1156.0;1056.0;1244.0;1044.0;1044.0;1392.0;1144.0;1244.0;1244.0;1244.0;1044.0;1044.0;1280.0;1080.0;1144.0;1144.0;360.0;460.0;720.0;820.0;1244.0;1244.0;796.0;796.0;696.0;696.0;1244.0;1244.0;1144.0;796.0;1492.0;1244.0;1492.0 2 41.0391:[C]([C])[C];55.054:[C]([C])([C])[C];57.0698:[C]([C])([C])[C];69.0702:[C]([C])[C]([C])[C];71.0852:[C]([C])[C]([C])[C];79.0549:[C]1[C][C][C][C]1[C];81.0696:[C]1[C][C][C][C]1[C];82.0725:[C]1[C][C][C][C]1[C];83.0856:[C]([C][C])[C]([C])[C];85.0665:[C][C][C][C]1[C]O1;85.1014:[C]([C][C])[C]([C])[C];93.0696:[C]1[C][C][C]([C])[C]1[C];95.0855:[C]1[C][C][C]([C])[C]1[C];96.089:[C]1[C][C][C]([C])[C]1[C];97.0643:[C]([C])([C][C])[C]1[C]O1;97.1011:[C]1[C][C][C]([C])[C]1[C];107.0494:[C]1[C][C]([C][C]1)[C]2[C]O2;107.085:[C]1[C][C][C]([C][C])[C]1[C];109.0642:[C]1[C][C]([C][C]1)[C]2[C]O2;109.1007:[C]1[C][C][C]([C][C])[C]1[C];111.0799:[C]1[C][C]([C][C]1)[C]2[C]O2;111.1176:[C]1[C][C][C]([C][C])[C]1[C];121.064:[C]1[C][C]([C]([C])[C]1)[C]2[C]O2;121.0996:[C]1[C][C][C]([C])[C]([C])[C]1[C];123.0801:[C]1[C][C]([C][C]1[C])[C]2[C]O2;123.1169:[C]1[C][C][C]([C])[C]C1([C])[C];125.0957:[C]1[C][C]([C][C]1[C])[C]2[C]O2;125.1303:[C]1[C][C][C]([C])[C]C1([C])[C];135.0817:[C]1[C][C]([C]([C][C])[C]1)[C]2[C]O2;135.1172:[C]1[C][C][C]([C])[C]([C][C])[C]1[C];136.12:[C]1[C][C][C]([C])[C]([C][C])[C]1[C];137.1337:[C]1[C][C][C]([C])[C]([C])C1([C])[C];149.1331:[C]1[C][C]C([C])([C])[C]([C][C])[C]1[C];163.1108:[C]1[C][C][C]2[C][C][C]([C])[C](C12[C])[O];163.1471:[C]([C])C1([C])[C][C][C][C]([C])[C]1[C][C];217.158:[C]1[C][C]([C]2[C][C][C]([C])[C]([C][C])C12[C])[C]3[C]O3;257.1874:[C]1[C][C]([C]2[C][C]C3([C])[C]([C])[C][C][C][C]3C12[C])[C]4[C]O4;257.2285:[C]1[C][C]C2([C])[C]([C][C]C3([C])[C]2[C][C][C][C]3[C])C1([C])[C];272.2071:[C]1[C][C]([C]2[C][C]C3([C])C([C])([C])[C][C][C][C]3C12[C])[C]4[C]O4;369.268:[C]1[C][C]([C]2[C][C]C3([C])C4([C])[C][C][C]([C][C])[C]([C])[C]4[C][C]C3(C12[C])[O])[C]5[C]O5;393.3476:[C]1[C][C]C2([C])[C]([C][C]C3([C])[C]2[C][C][C]4C5([C])[C][C][C]([C]5[C][C]C34[C])[C][C])C1([C])[C];395.3671:[C]1[C][C]C2([C])[C]([C][C]C3([C])[C]2[C][C][C]4C5([C])[C][C][C]([C]5[C][C]C34[C])[C][C])C1([C])[C];411.3598:[C]1[C][C]C2([C])[C]([C][C]C3([C])[C]2[C][C][C]4C5([C])[C][C][C]([C]5[C][C]C34[C])[C]6[C]O6)C1([C])[C];412.3626:[C]1[C][C]C2([C])[C]([C][C]C3([C])[C]2[C][C][C]4C5([C])[C][C][C]([C]5[C][C]C34[C])[C]6[C]O6)C1([C])[C];413.375:[C]1[C][C]C2([C])[C]([C][C]C3([C])[C]2[C][C]C4(C5([C])[C][C][C]([C]5[C][C]C34[C])[C][C])[O])C1([C])[C];414.3731:[C]1[C][C]C2([C])[C]([C][C]C3([C])[C]2[C][C]C4(C5([C])[C][C][C]([C]5[C][C]C34[C])[C][C])[O])C1([C])[C] 428.365430776 CNP0282360 C29H48O2 41.0391:[C3H6-H]+;55.054:[C4H8-H]+;57.0698:[C4H8]+H+;69.0702:[C5H10-H]+;71.0852:[C5H10]+H+;79.0549:[C6H9-2H]+;81.0696:[C6H9]+;82.0725:[C6H9]+H+;83.0856:[C6H12-H]+;85.0665:[C5H8O]+H+;85.1014:[C6H12]+H+;93.0696:[C7H11-2H]+;95.0855:[C7H11]+;96.089:[C7H11]+H+;97.0643:[C6H9O]+;97.1011:[C7H11+H]+H+;107.0494:[C7H9O-2H]+;107.085:[C8H13-2H]+;109.0642:[C7H9O]+;109.1007:[C8H13]+;111.0799:[C7H9O+H]+H+;111.1176:[C8H13+H]+H+;121.064:[C8H11O-2H]+;121.0996:[C9H15-2H]+;123.0801:[C8H12O-H]+;123.1169:[C9H16-H]+;125.0957:[C8H12O]+H+;125.1303:[C9H16]+H+;135.0817:[C9H13O-2H]+;135.1172:[C10H17-2H]+;136.12:[C10H17-H]+;137.1337:[C10H18-H]+;149.1331:[C11H18-H]+;163.1108:[C11H17O-2H]+;163.1471:[C12H20-H]+;217.158:[C15H22O-H]+;257.1874:[C18H26O-H]+;257.2285:[C19H30-H]+;272.2071:[C19H28O]+;369.268:[C25H39O2-2H]+;393.3476:[C29H47-2H]+;395.3671:[C29H47]+;411.3598:[C29H46O]+H+;412.3626:[C29H46O+H]+H+;413.375:[C29H48O]+H+;414.3731:[C29H48O+H]+H+ UHFFFAOYSA FXADPHPUTINKDJ 740.4363082629824 41.0391_122.8;55.054_129.0;57.0698_139.4;69.0702_160.3;71.0852_164.4;79.0549_174.8;81.0696_874.1;82.0725_83.3;83.0856_104.1;85.0665_87.4;85.1014_228.9;93.0696_541.1;95.0855_999.0;96.089_91.6;97.0643_181.1;97.1011_333.0;107.0494_291.4;107.085_582.8;109.0642_95.7;109.1007_603.6;111.0799_141.5;111.1176_291.4;121.064_179.0;121.0996_416.2;123.0801_135.3;123.1169_291.4;125.0957_228.9;125.1303_131.1;135.0817_249.7;135.1172_312.2;136.12_145.7;137.1337_102.0;149.1331_270.6;163.1108_249.7;163.1471_208.1;217.158_95.7;257.1874_133.2;257.2285_93.7;272.2071_85.3;369.268_93.7;393.3476_83.3;395.3671_437.1;411.3598_520.3;412.3626_145.7;413.375_312.2;414.3731_102.0 46 93 1833 1833_CNP0282360 0.6764979216965639 0.7468715866270937 InChI=1S/C29H48O2/c1-18-17-31-29-14-9-19(18)24(29)20-7-8-22-26(4)12-11-23(30)25(2,3)21(26)10-13-28(22,6)27(20,5)15-16-29/h18-24,30H,7-17H2,1-6H3 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428.365430776 CNP0137260 C29H48O2 41.0391:[C3H6-H]+;55.054:[C4H6]+H+;57.0698:[C4H6+2H]+H+;69.0702:[C5H8]+H+;71.0852:[C5H8+2H]+H+;81.0696:[C6H10-H]+;82.0725:[C6H10]+;83.0856:[C6H10]+H+;85.0665:[C5H10O-H]+;85.1014:[C6H10+2H]+H+;95.0855:[C7H12-H]+;96.089:[C7H12]+;97.0643:[C6H8O]+H+;97.1011:[C7H12]+H+;107.0494:[C7H9O-2H]+;107.085:[C8H12-H]+;109.0642:[C7H9O]+;109.1007:[C8H12]+H+;111.0799:[C7H9O+H]+H+;111.1176:[C8H14]+H+;121.064:[C8H11O-2H]+;121.0996:[C9H14-H]+;123.0801:[C8H12O-H]+;123.1169:[C9H14]+H+;125.0957:[C8H12O]+H+;125.1303:[C9H14+2H]+H+;135.0817:[C9H13O-2H]+;135.1172:[C10H16-H]+;136.12:[C10H16]+;137.1337:[C10H16]+H+;149.1331:[C11H18-H]+;163.1108:[C11H16O-H]+;175.1111:[C12H17O-2H]+;217.158:[C15H23O-2H]+;230.1644:[C16H24O-2H]+;257.1874:[C18H27O-2H]+;257.2285:[C19H30-H]+;272.2071:[C19H29O-H]+;369.268:[C25H39O2-2H]+;393.3476:[C29H47-2H]+;395.3671:[C29H47]+;411.3598:[C29H46O]+H+;412.3626:[C29H46O+H]+H+;413.375:[C29H48O]+H+;414.3731:[C29H48O+H]+H+ UHFFFAOYSA BRAPVSGNVTYIBT 737.9177661754297 41.0391_122.8;55.054_129.0;57.0698_139.4;69.0702_160.3;71.0852_164.4;81.0696_874.1;82.0725_83.3;83.0856_104.1;85.0665_87.4;85.1014_228.9;95.0855_999.0;96.089_91.6;97.0643_181.1;97.1011_333.0;107.0494_291.4;107.085_582.8;109.0642_95.7;109.1007_603.6;111.0799_141.5;111.1176_291.4;121.064_179.0;121.0996_416.2;123.0801_135.3;123.1169_291.4;125.0957_228.9;125.1303_131.1;135.0817_249.7;135.1172_312.2;136.12_145.7;137.1337_102.0;149.1331_270.6;163.1108_249.7;175.1111_457.9;217.158_95.7;230.1644_89.5;257.1874_133.2;257.2285_93.7;272.2071_85.3;369.268_93.7;393.3476_83.3;395.3671_437.1;411.3598_520.3;412.3626_145.7;413.375_312.2;414.3731_102.0 45 93 1833 1833_CNP0137260 0.6731690064774893 0.7465670232349607 InChI=1S/C29H48O2/c1-19(2)8-7-9-20(3)25-12-13-26-24-11-10-22-18-23(31-21(4)30)14-16-28(22,5)27(24)15-17-29(25,26)6/h14,19-20,22,24-27H,7-13,15-18H2,1-6H3 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428.365430776 CNP0360353 C29H48O2 41.0391:[C3H6-H]+;55.054:[C4H8-H]+;57.0698:[C4H9]+;69.0702:[C5H10-H]+;71.0852:[C5H11]+;79.0549:[C6H9-2H]+;81.0696:[C6H9]+;82.0725:[C6H9]+H+;83.0856:[C6H11]+;85.0665:[C5H6O+2H]+H+;85.1014:[C6H13]+;91.0533:[C7H9-2H]+;93.0696:[C7H9]+;95.0855:[C7H11]+;96.089:[C7H14-2H]+;97.0643:[C6H8O]+H+;97.1011:[C7H14-H]+;101.0591:[C5H6O2+2H]+H+;105.0698:[C8H11-2H]+;107.0494:[C7H9O-2H]+;107.085:[C8H11]+;109.0642:[C7H9O]+;109.1007:[C8H13]+;111.0799:[C7H9O+H]+H+;111.1176:[C8H15]+;113.0593:[C6H8O2]+H+;119.0851:[C9H13-2H]+;121.064:[C8H11O-2H]+;121.0996:[C9H13]+;123.0801:[C8H11O]+;123.1169:[C9H15]+;125.0602:[C7H9O2]+;125.0957:[C8H11O+H]+H+;125.1303:[C9H18-H]+;126.0621:[C7H9O2]+H+;133.1006:[C10H15-2H]+;135.0817:[C9H13O-2H]+;135.1172:[C10H15]+;136.12:[C10H15]+H+;137.1337:[C10H17]+;145.1001:[C11H15-2H]+;147.1168:[C11H15]+;149.0965:[C10H14O-H]+;149.1331:[C11H17]+;159.1165:[C12H17-2H]+;161.0962:[C11H15O-2H]+;163.1108:[C11H15O]+;163.1471:[C12H19]+;173.1319:[C13H19-2H]+;175.1111:[C12H17O-2H]+;201.1648:[C15H23-2H]+;217.158:[C15H22O-H]+;230.1644:[C16H23O-H]+;255.2105:[C19H28-H]+;257.1874:[C18H27O-2H]+;257.2285:[C19H28]+H+;272.2071:[C19H28O]+;369.268:[C25H38O2-H]+;411.3598:[C29H48O-H]+;412.3626:[C29H48O]+;413.375:[C29H48O]+H+;414.3731:[C29H48O+H]+H+ UHFFFAOYSA YXUGUUGNHVVXAI 737.6168540213116 41.0391_122.8;55.054_129.0;57.0698_139.4;69.0702_160.3;71.0852_164.4;79.0549_174.8;81.0696_874.1;82.0725_83.3;83.0856_104.1;85.0665_87.4;85.1014_228.9;91.0533_179.0;93.0696_541.1;95.0855_999.0;96.089_91.6;97.0643_181.1;97.1011_333.0;101.0591_147.8;105.0698_707.6;107.0494_291.4;107.085_582.8;109.0642_95.7;109.1007_603.6;111.0799_141.5;111.1176_291.4;113.0593_89.5;119.0851_160.3;121.064_179.0;121.0996_416.2;123.0801_135.3;123.1169_291.4;125.0602_124.9;125.0957_228.9;125.1303_131.1;126.0621_83.3;133.1006_374.6;135.0817_249.7;135.1172_312.2;136.12_145.7;137.1337_102.0;145.1001_374.6;147.1168_333.0;149.0965_204.0;149.1331_270.6;159.1165_478.7;161.0962_116.5;163.1108_249.7;163.1471_208.1;173.1319_228.9;175.1111_457.9;201.1648_118.6;217.158_95.7;230.1644_89.5;255.2105_99.9;257.1874_133.2;257.2285_93.7;272.2071_85.3;369.268_93.7;411.3598_520.3;412.3626_145.7;413.375_312.2;414.3731_102.0 62 93 1833 1833_CNP0360353 0.6907418048152333 0.7465624048508948 InChI=1S/C29H48O2/c1-18(30)19-17-24(31)29(7)20(19)11-15-28(6)23(29)10-9-22-26(4)14-8-13-25(2,3)21(26)12-16-27(22,28)5/h19-24,31H,8-17H2,1-7H3 796.0;796.0;696.0;796.0;1156.0;696.0;1492.0;1392.0;796.0;1392.0;1156.0;696.0;1244.0;1056.0;1492.0;1392.0;1044.0;1392.0;696.0;1244.0;1244.0;1244.0;1203.0;1044.0;1103.0;1044.0;1144.0;360.0;1392.0;460.0;1492.0;743.0;843.0;1156.0;1244.0;1056.0;796.0;1044.0;1044.0;696.0;1044.0;1156.0;1244.0;1144.0;796.0;1156.0;1244.0;1592.0 2 41.0391:[C]([C])[C];55.054:[C]([C])([C])[C];57.0698:[C]([C])([C])[C];69.0702:[C]([C])[C]([C])[C];71.0852:[C]([C])[C]([C])[C];81.0696:[C]([C])[C]([C])[C][C];82.0725:[C]([C])[C]([C])[C][C];83.0856:[C]([C][C])[C]([C])[C];85.0665:[C]([C])[C]([C])[C][O];85.1014:[C]([C][C])[C]([C])[C];95.0855:[C][C][C][C]([C])[C][C];96.089:[C][C][C][C]([C])[C][C];97.0643:[C]1[C][C]([C]([C])[C]1)[O];97.1011:[C][C][C]C([C])([C])[C];101.0591:C([C])([C][C][C][O])=O;107.085:[C]1[C][C][C]([C])[C][C]1[C];109.0642:[C]1[C][C]([C]([C])[C]1[C])[O];109.1007:[C]1[C][C][C]([C])[C][C]1[C];111.0799:[C]1[C][C]([C]([C])[C]1[C])[O];111.1176:[C]1[C][C][C]([C])[C][C]1[C];113.0593:C([C])([C]([C][C][O])[C])=O;115.0755:C([C])([C]([C][C][O])[C])=O;121.064:C([C])([C]1[C][C][C]([C])[C]1)=O;121.0996:[C]1[C][C][C]([C])[C]([C])[C]1[C];123.0801:C([C])([C]1[C][C][C]([C])[C]1)=O;123.1169:[C]1[C][C][C]([C])[C]C1([C])[C];125.0602:[C]1([C][C]([C]([C])[C]1)[O])[C]=O;125.0957:[C][C][C]1[C][C][C]([C]1[C])[O];125.1303:[C]1[C][C][C]([C])[C]C1([C])[C];126.0621:[C]1([C][C]([C]([C])[C]1)[O])[C]=O;135.0817:C([C])([C]1[C][C][C]([C])[C]1[C])=O;135.1172:[C]1[C][C][C]([C])[C]([C][C])[C]1[C];136.12:[C]1[C][C][C]([C])[C]([C][C])[C]1[C];137.1337:[C]1[C][C][C]([C])[C]([C])C1([C])[C];149.0965:[C][C][C]1[C]([C][C][C]1[C])C([C])=O;163.1108:[C]1[C][C]2[C][C][C](C2([C])[C][C]1[C])[O];163.1471:[C]1[C][C]C([C])([C]([C][C])C1([C])[C])[C];217.158:[C]([C])[C]1[C]([C])[C][C][C]2[C]([C][C]C21[C])C([C])=O;257.1874:[C]1[C][C][C]([C])C2([C])[C][C][C]3[C]([C][C]C3([C])[C]12)C([C])=O;257.2285:[C]1[C][C]2C3([C])[C][C][C][C]([C])[C]3[C][C]C2([C])C([C])([C])[C]1;272.2071:[C]1[C][C]C([C])([C])C2([C])[C][C][C]3[C]([C][C]C3([C])[C]12)C([C])=O;369.268:[C]1[C][C]2C([C])([C][C][C])[C][C][C]C2([C])C3([C])[C][C][C]4[C]([C][C](C4([C])[C]13)[O])[C]=O;393.3476:[C]1[C][C]2C3([C])[C][C][C]C([C])([C])[C]3[C][C]C2([C])C4([C])[C][C][C]5[C]([C][C]C5([C])[C]14)[C][C];395.3671:[C]1[C][C]2C3([C])[C][C][C]C([C])([C])[C]3[C][C]C2([C])C4([C])[C][C][C]5[C]([C][C]C5([C])[C]14)[C][C];411.3598:[C]1[C][C]2C3([C])[C][C][C]C([C])([C])[C]3[C][C]C2([C])C4([C])[C][C][C]5[C]([C][C]C5([C])[C]14)C([C])=O;412.3626:[C]1[C][C]2C3([C])[C][C][C]C([C])([C])[C]3[C][C]C2([C])C4([C])[C][C][C]5[C]([C][C]C5([C])[C]14)C([C])=O;413.375:[C]1[C][C]2C3([C])[C][C][C]C([C])([C])[C]3[C][C]C2([C])C4([C])[C][C][C]5[C]([C][C](C5([C])[C]14)[O])[C][C];414.3731:[C]1[C][C]2C3([C])[C][C][C]C([C])([C])[C]3[C][C]C2([C])C4([C])[C][C][C]5[C]([C][C](C5([C])[C]14)[O])[C][C] 428.365430776 CNP0214348 C29H48O2 41.0391:[C3H6-H]+;55.054:[C4H8-H]+;57.0698:[C4H8]+H+;69.0702:[C5H10-H]+;71.0852:[C5H10]+H+;81.0696:[C6H10-H]+;82.0725:[C6H10]+;83.0856:[C6H12-H]+;85.0665:[C5H8O]+H+;85.1014:[C6H12]+H+;95.0855:[C7H12-H]+;96.089:[C7H12]+;97.0643:[C6H9O]+;97.1011:[C7H13]+;101.0591:[C5H8O2]+H+;107.085:[C8H13-2H]+;109.0642:[C7H11O-2H]+;109.1007:[C8H13]+;111.0799:[C7H11O]+;111.1176:[C8H13+H]+H+;113.0593:[C6H9O2]+;115.0755:[C6H9O2+H]+H+;121.064:[C8H10O-H]+;121.0996:[C9H15-2H]+;123.0801:[C8H10O]+H+;123.1169:[C9H16-H]+;125.0602:[C7H9O2]+;125.0957:[C8H13O]+;125.1303:[C9H16]+H+;126.0621:[C7H9O2]+H+;135.0817:[C9H12O-H]+;135.1172:[C10H17-2H]+;136.12:[C10H17-H]+;137.1337:[C10H18-H]+;149.0965:[C10H14O-H]+;163.1108:[C11H17O-2H]+;163.1471:[C12H21-2H]+;217.158:[C15H22O-H]+;257.1874:[C18H26O-H]+;257.2285:[C19H31-2H]+;272.2071:[C19H28O]+;369.268:[C25H39O2-2H]+;393.3476:[C29H46-H]+;395.3671:[C29H46]+H+;411.3598:[C29H46O]+H+;412.3626:[C29H46O+H]+H+;413.375:[C29H48O]+H+;414.3731:[C29H48O+H]+H+ UHFFFAOYSA LAGXKUQTQBUCQF 737.6122910044365 41.0391_122.8;55.054_129.0;57.0698_139.4;69.0702_160.3;71.0852_164.4;81.0696_874.1;82.0725_83.3;83.0856_104.1;85.0665_87.4;85.1014_228.9;95.0855_999.0;96.089_91.6;97.0643_181.1;97.1011_333.0;101.0591_147.8;107.085_582.8;109.0642_95.7;109.1007_603.6;111.0799_141.5;111.1176_291.4;113.0593_89.5;115.0755_137.4;121.064_179.0;121.0996_416.2;123.0801_135.3;123.1169_291.4;125.0602_124.9;125.0957_228.9;125.1303_131.1;126.0621_83.3;135.0817_249.7;135.1172_312.2;136.12_145.7;137.1337_102.0;149.0965_204.0;163.1108_249.7;163.1471_208.1;217.158_95.7;257.1874_133.2;257.2285_93.7;272.2071_85.3;369.268_93.7;393.3476_83.3;395.3671_437.1;411.3598_520.3;412.3626_145.7;413.375_312.2;414.3731_102.0 48 93 1833 1833_CNP0214348 0.6988263481065686 0.7452925573348435 InChI=1S/C29H48O2/c1-7-19(2)8-9-20(3)25-12-13-26-24-11-10-22-18-23(31-21(4)30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-20,23-27H,7-9,11-18H2,1-6H3 796.0;796.0;348.0;796.0;348.0;1244.0;1044.0;896.0;796.0;1439.0;348.0;1244.0;1044.0;896.0;1539.0;796.0;696.0;1256.0;1056.0;1420.0;1044.0;1320.0;1044.0;796.0;696.0;1256.0;1256.0;1056.0;1056.0;1044.0;1392.0;1156.0;796.0;1392.0;1244.0;1256.0;1044.0;1044.0;1044.0;1256.0;1056.0;1539.0;1044.0;1256.0;1256.0;1056.0;1044.0;1256.0;1256.0;1592.0;1044.0;1539.0;1156.0;808.0;1256.0;708.0;708.0;1244.0;843.0;743.0;743.0;843.0 2 41.0391:[C]([C])[C];55.054:[C]([C])([C])[C];57.0698:[C]([C])[C][C];69.0702:[C][C][C]([C])[C];71.0852:[C]([C])[C]([C])[C];79.0549:[C]1[C][C][C]([C])[C]1;81.0696:[C]1[C][C][C]([C])[C]1;82.0725:[C]([C][C][C])[C][C];83.0856:[C]([C][C][C])[C][C];85.0665:[C]([C])O[C]([C])[C];85.1014:[C]([C])[C]([C])[C][C];93.0696:[C]1[C][C]C([C])([C])[C]1;95.0855:[C]1[C][C]C([C])([C])[C]1;96.089:[C]([C][C]([C])[C])[C][C];97.0643:[C][C][C]([C])O[C][C];97.1011:[C]([C][C]([C])[C])[C][C];101.0591:C([C])(=O)O[C]([C])[C];105.0698:[C]1[C][C][C]C(=[C])[C]1[C];107.085:[C]1[C][C][C]C(=[C])[C]1[C];109.0642:[C]1[C][C]([C][C][C]1[C])[O];109.1007:[C]1[C][C]([C][C])[C]([C])[C]1;111.0799:[C]1[C][C]([C][C][C]1[C])[O];111.1176:[C]([C][C]([C])[C])[C]([C])[C];113.0593:[C][C][C]([C])OC([C])=O;115.0755:[C][C][C]([C])OC([C])=O;119.0851:[C][C]=C1[C][C][C][C][C]1[C];121.064:[C]1[C][C]([C]C(=[C])[C]1[C])[O];121.0996:[C][C]=C1[C][C][C][C][C]1[C];123.0801:[C]1[C][C]([C]C(=[C])[C]1[C])[O];123.1169:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;125.0602:C([C])(=O)O[C]([C])[C][C]=[C];125.0957:[C]1[C][C]([C]C(=[C])[C]1[C])[O];125.1303:[C]([C])[C]([C])[C][C][C]([C])[C];126.0621:C([C])(=O)O[C]([C])[C][C]=[C];133.1006:[C]1[C][C]C2([C])[C][C][C][C][C]12;135.0817:[C][C]=C1[C][C]([C][C][C]1[C])[O];135.1172:[C]1[C][C]C2([C])[C][C][C][C][C]12;136.12:[C]1[C][C]C2([C])[C][C][C][C][C]12;137.1337:[C]1[C][C]([C]([C])[C])C([C])([C])[C]1;145.1001:[C]1[C]=C2[C][C][C][C]C2([C])[C][C]1;147.1168:[C]1[C]=C2[C][C][C][C]C2([C])[C][C]1;149.0965:[C]1[C][C]([C]C(=[C])[C]1[C])O[C][C];149.1331:[C]1[C][C]C2([C])[C][C][C][C]([C])[C]12;159.1165:[C]1[C]=C2[C][C][C][C]C2([C])[C]([C])[C]1;161.0962:[C]1[C]=C2[C][C]([C][C]C2([C])[C][C]1)[O];163.1108:[C]1[C]=C2[C][C]([C][C]C2([C])[C][C]1)[O];163.1471:[C]1[C][C]([C][C])C2([C])[C][C][C][C][C]12;173.1319:[C]1[C]=C2[C][C][C][C]C2([C])[C]([C][C])[C]1;175.1111:[C]1[C]=C2[C][C]([C][C]C2([C])[C]([C])[C]1)[O];186.1367:[C]1[C]=C([C])C([C])([C])[C]2[C][C][C]([C])[C][C]12;201.1648:[C]1[C]=[C][C]([C])[C]2[C][C]C3([C])[C][C][C][C]3[C]12;217.158:[C]1[C]=C2[C][C]([C][C]C2([C])[C]([C][C])[C]1)O[C][C];230.1644:[C]1[C]=C2[C][C]([C][C]C2([C])[C]3[C][C][C]([C])[C][C]13)[O];255.2105:[C]1[C]=C2[C][C][C][C]C2([C])[C]3[C][C]C4([C])[C][C][C][C]4[C]13;257.1874:[C]1[C]=C2[C][C]([C][C]C2([C])[C]3[C][C][C]([C])[C]([C][C])[C]13)[O];257.2285:[C]1[C]=C2[C][C][C][C]C2([C])[C]3[C][C]C4([C])[C][C][C][C]4[C]13;272.2071:[C]1[C]=C2[C][C]([C][C]C2([C])[C]3[C][C]C4([C])[C][C][C][C]4[C]13)[O];369.268:[C]([C][C][C])[C]([C])[C]1[C][C][C]2[C]3[C][C]=C([C][C]OC([C])=O)[C]([C])[C]3[C][C]C12[C];411.3598:[C]([C])[C]([C])[C][C][C]([C])[C]1[C][C][C]2[C]3[C][C]=C4[C][C]([C][C]C4([C])[C]3[C][C]C12[C])O[C][C];412.3626:[C]([C])[C]([C])[C][C][C]([C])[C]1[C][C][C]2[C]3[C][C]=C4[C][C]([C][C]C4([C])[C]3[C][C]C12[C])O[C][C];413.375:[C]([C])[C]([C])[C][C][C]([C])[C]1[C][C][C]2[C]3[C][C]=C4[C][C]([C][C]C4([C])[C]3[C][C]C12[C])O[C][C];414.3731:[C]([C])[C]([C])[C][C][C]([C])[C]1[C][C][C]2[C]3[C][C]=C4[C][C]([C][C]C4([C])[C]3[C][C]C12[C])O[C][C] 428.365430776 CNP0171408 C29H48O2 41.0391:[C3H6-H]+;55.054:[C4H8-H]+;57.0698:[C4H9]+;69.0702:[C5H10-H]+;71.0852:[C5H11]+;79.0549:[C6H9-2H]+;81.0696:[C6H9]+;82.0725:[C6H12-2H]+;83.0856:[C6H12-H]+;85.0665:[C5H8O]+H+;85.1014:[C6H13]+;93.0696:[C7H11-2H]+;95.0855:[C7H11]+;96.089:[C7H14-2H]+;97.0643:[C6H10O-H]+;97.1011:[C7H14-H]+;101.0591:[C5H8O2]+H+;105.0698:[C8H11-2H]+;107.085:[C8H11]+;109.0642:[C7H10O-H]+;109.1007:[C8H13]+;111.0799:[C7H10O]+H+;111.1176:[C8H15]+;113.0593:[C6H10O2-H]+;115.0755:[C6H10O2]+H+;119.0851:[C9H13-2H]+;121.064:[C8H11O-2H]+;121.0996:[C9H13]+;123.0801:[C8H11O]+;123.1169:[C9H15]+;125.0602:[C7H9O2]+;125.0957:[C8H11O+H]+H+;125.1303:[C9H18-H]+;126.0621:[C7H9O2]+H+;133.1006:[C10H15-2H]+;135.0817:[C9H13O-2H]+;135.1172:[C10H15]+;136.12:[C10H15]+H+;137.1337:[C10H17]+;145.1001:[C11H15-2H]+;147.1168:[C11H15]+;149.0965:[C10H14O-H]+;149.1331:[C11H17]+;159.1165:[C12H17-2H]+;161.0962:[C11H15O-2H]+;163.1108:[C11H15O]+;163.1471:[C12H19]+;173.1319:[C13H19-2H]+;175.1111:[C12H17O-2H]+;186.1367:[C14H20-2H]+;201.1648:[C15H21]+;217.158:[C15H22O-H]+;230.1644:[C16H23O-H]+;255.2105:[C19H28-H]+;257.1874:[C18H27O-2H]+;257.2285:[C19H28]+H+;272.2071:[C19H28O]+;369.268:[C25H39O2-2H]+;411.3598:[C29H48O-H]+;412.3626:[C29H48O]+;413.375:[C29H48O]+H+;414.3731:[C29H48O+H]+H+ UHFFFAOYSA WEZPVJHFDITLLZ 736.3576669710606 41.0391_122.8;55.054_129.0;57.0698_139.4;69.0702_160.3;71.0852_164.4;79.0549_174.8;81.0696_874.1;82.0725_83.3;83.0856_104.1;85.0665_87.4;85.1014_228.9;93.0696_541.1;95.0855_999.0;96.089_91.6;97.0643_181.1;97.1011_333.0;101.0591_147.8;105.0698_707.6;107.085_582.8;109.0642_95.7;109.1007_603.6;111.0799_141.5;111.1176_291.4;113.0593_89.5;115.0755_137.4;119.0851_160.3;121.064_179.0;121.0996_416.2;123.0801_135.3;123.1169_291.4;125.0602_124.9;125.0957_228.9;125.1303_131.1;126.0621_83.3;133.1006_374.6;135.0817_249.7;135.1172_312.2;136.12_145.7;137.1337_102.0;145.1001_374.6;147.1168_333.0;149.0965_204.0;149.1331_270.6;159.1165_478.7;161.0962_116.5;163.1108_249.7;163.1471_208.1;173.1319_228.9;175.1111_457.9;186.1367_91.6;201.1648_118.6;217.158_95.7;230.1644_89.5;255.2105_99.9;257.1874_133.2;257.2285_93.7;272.2071_85.3;369.268_93.7;411.3598_520.3;412.3626_145.7;413.375_312.2;414.3731_102.0 62 93 1833 1833_CNP0171408 0.7368616502850157 0.7452062966534698 InChI=1S/C29H48O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-22-17-27(31)26-16-21(30)12-14-29(26,6)25(22)13-15-28(23,24)5/h7,16,18-25,27,30-31H,1,8-15,17H2,2-6H3 696.0;696.0;696.0;696.0;696.0;1244.0;796.0;448.0;348.0;1392.0;448.0;1056.0;1156.0;796.0;448.0;1144.0;348.0;1492.0;1856.0;1244.0;796.0;1044.0;696.0;348.0;1392.0;1492.0;1156.0;1244.0;1056.0;796.0;1044.0;1256.0;696.0;1044.0;1244.0;1156.0;1044.0;1044.0;1044.0;1244.0;1492.0;1044.0;1156.0;1056.0;1044.0;1156.0;1408.0;1056.0;1156.0;1244.0;708.0;796.0;720.0;920.0;360.0;460.0 2 41.0391:[C](=[C])[C];55.054:[C](=[C])[C][C];57.0698:[C]([C])([C])[C];69.0702:[C](=[C])[C][C][C];71.0852:[C]([C])([C])[C][C];79.0549:[C]1[C][C][C]([C])[C]1;81.0696:[C](=[C])[C]([C])[C][C];82.0725:[C](=[C])[C][C]([C])[C];83.0856:[C](=[C])[C][C]([C])[C];85.0665:[C]([C][C][O])[C][C];85.1014:[C](=[C])[C][C]([C])[C];91.0533:[C]1[C][C][C]=[C][C]1[C];93.0696:[C]1[C][C][C]=[C][C]1[C];95.0855:[C](=[C])[C]([C][C])[C][C];96.089:[C](=[C])[C]([C])[C]([C])[C];97.0643:[C]1[C][C]([C]=[C][C]1)[O];97.1011:[C](=[C])[C]([C])[C]([C])[C];101.0591:[C]([C])([C]=[C][C][O])[O];107.0494:[C]1[C][C]([C][C]([C])[C]1)[O];107.085:[C]1[C][C]([C][C])[C]([C])[C]1;109.0642:[C]1[C][C]([C]=[C][C]1[C])[O];109.1007:[C]1[C][C]([C][C])[C]([C])[C]1;111.0799:[C]1[C][C]([C]=[C][C]1[C])[O];111.1176:[C](=[C])[C]([C][C])[C]([C])[C];113.0593:[C]([C])([C]=[C][C]([C])[O])[O];115.0755:[C]([C])([C]=[C][C]([C])[O])[O];121.064:[C]1[C][C][C]=C([C][O])[C]1[C];121.0996:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;123.0801:[C]1[C][C][C]=C([C][O])[C]1[C];123.1169:[C](=[C])[C]([C][C][C][C])[C][C];125.0602:[C]1[C][C]([C]=C([C][O])[C]1)[O];125.0957:[C]1[C][C][C]=C([C][O])[C]1[C];125.1303:[C](=[C])[C]([C][C][C][C])[C][C];126.0621:[C]1[C][C]([C]=C([C][O])[C]1)[O];133.1006:[C]1[C][C]C2([C])[C][C][C][C][C]12;135.0817:[C]1[C][C][C]=C([C]([C])[O])[C]1[C];135.1172:[C]1[C][C]C2([C])[C][C][C][C][C]12;136.12:[C]1[C][C]C2([C])[C][C][C][C][C]12;137.1337:[C]1[C][C]([C]([C])[C])C([C])([C])[C]1;147.1168:[C]1[C][C]C2([C])[C][C][C][C]([C])[C]12;149.0965:[C]([C])C1([C])[C][C][C][C](C1=[C])[O];149.1331:[C]1[C][C]C2([C])[C][C][C][C]([C])[C]12;161.0962:[C]1[C][C][C]=C2[C]([C][C][C]C12[C])[O];163.1108:[C]1[C][C][C]=C2[C]([C][C][C]C12[C])[O];163.1471:[C]1[C][C]([C][C])C2([C])[C][C][C][C][C]12;175.1111:[C]1[C][C][C]=C2[C]([C][C][C]([C])C12[C])[O];217.158:[C]1[C][C]C2([C])[C][C][C]3[C]([C][C]([C][C]3[C])[O])[C]12;230.1644:[C]1[C][C][C]=C2[C]([C][C]3[C][C]([C])[C][C][C]3C12[C])[O];257.1874:[C]([C])[C]1[C]2[C][C](C3=[C][C][C][C]C3([C])[C]2[C][C][C]1[C])[O];257.2285:[C](=[C])[C]([C][C][C]([C])[C]1[C][C][C]2[C][C][C][C]C12[C])[C][C];272.2071:[C]1[C][C]C2([C])[C][C][C]3[C]([C][C](C4=[C][C][C][C]C34[C])[O])[C]12;369.268:[C](=[C])[C][C][C][C][C]1[C][C][C]2[C]3[C][C](C4=[C][C]([C][C]C4([C])[C]3[C][C]C12[C])[O])[O];393.3476:[C](=[C])[C]([C][C][C]([C])[C]1[C][C][C]2[C]3[C][C]C4=[C][C][C][C]C4([C])[C]3[C][C]C12[C])[C]([C])[C];395.3671:[C](=[C])[C]([C][C][C]([C])[C]1[C][C][C]2[C]3[C][C]C4=[C][C][C][C]C4([C])[C]3[C][C]C12[C])[C]([C])[C];411.3598:[C](=[C])[C]([C][C][C]([C])[C]1[C][C][C]2[C]3[C][C](C4=[C][C][C][C]C4([C])[C]3[C][C]C12[C])[O])[C]([C])[C];412.3626:[C](=[C])[C]([C][C][C]([C])[C]1[C][C][C]2[C]3[C][C](C4=[C][C][C][C]C4([C])[C]3[C][C]C12[C])[O])[C]([C])[C] 428.365430776 CNP0436277 C29H48O2 41.0391:[C3H4]+H+;55.054:[C4H6]+H+;57.0698:[C4H8]+H+;69.0702:[C5H8]+H+;71.0852:[C5H10]+H+;79.0549:[C6H9-2H]+;81.0696:[C6H10-H]+;82.0725:[C6H11-H]+;83.0856:[C6H11]+;85.0665:[C5H9O]+;85.1014:[C6H11+H]+H+;91.0533:[C7H7]+;93.0696:[C7H7+H]+H+;95.0855:[C7H12-H]+;96.089:[C7H13-H]+;97.0643:[C6H7O+H]+H+;97.1011:[C7H13]+;101.0591:[C5H7O2+H]+H+;107.0494:[C7H9O-2H]+;107.085:[C8H13-2H]+;109.0642:[C7H10O-H]+;109.1007:[C8H13]+;111.0799:[C7H10O]+H+;111.1176:[C8H15]+;113.0593:[C6H9O2]+;115.0755:[C6H9O2+H]+H+;121.064:[C8H10O-H]+;121.0996:[C9H15-2H]+;123.0801:[C8H10O]+H+;123.1169:[C9H16-H]+;125.0602:[C7H9O2]+;125.0957:[C8H10O+2H]+H+;125.1303:[C9H16]+H+;126.0621:[C7H9O2]+H+;133.1006:[C10H15-2H]+;135.0817:[C9H12O-H]+;135.1172:[C10H15]+;136.12:[C10H15]+H+;137.1337:[C10H17]+;147.1168:[C11H17-2H]+;149.0965:[C10H14O-H]+;149.1331:[C11H17]+;161.0962:[C11H14O-H]+;163.1108:[C11H14O]+H+;163.1471:[C12H19]+;175.1111:[C12H16O-H]+;217.158:[C15H22O-H]+;230.1644:[C16H22O]+;257.1874:[C18H26O-H]+;257.2285:[C19H31-2H]+;272.2071:[C19H27O]+H+;369.268:[C25H38O2-H]+;393.3476:[C29H44]+H+;395.3671:[C29H44+2H]+H+;411.3598:[C29H46O]+H+;412.3626:[C29H46O+H]+H+ UHFFFAOYSA YQFHWUOYCYMCPJ 736.272440420141 41.0391_122.8;55.054_129.0;57.0698_139.4;69.0702_160.3;71.0852_164.4;79.0549_174.8;81.0696_874.1;82.0725_83.3;83.0856_104.1;85.0665_87.4;85.1014_228.9;91.0533_179.0;93.0696_541.1;95.0855_999.0;96.089_91.6;97.0643_181.1;97.1011_333.0;101.0591_147.8;107.0494_291.4;107.085_582.8;109.0642_95.7;109.1007_603.6;111.0799_141.5;111.1176_291.4;113.0593_89.5;115.0755_137.4;121.064_179.0;121.0996_416.2;123.0801_135.3;123.1169_291.4;125.0602_124.9;125.0957_228.9;125.1303_131.1;126.0621_83.3;133.1006_374.6;135.0817_249.7;135.1172_312.2;136.12_145.7;137.1337_102.0;147.1168_333.0;149.0965_204.0;149.1331_270.6;161.0962_116.5;163.1108_249.7;163.1471_208.1;175.1111_457.9;217.158_95.7;230.1644_89.5;257.1874_133.2;257.2285_93.7;272.2071_85.3;369.268_93.7;393.3476_83.3;395.3671_437.1;411.3598_520.3;412.3626_145.7 56 93 1833 1833_CNP0436277 0.9087604116202731 0.7449522425071337 InChI=1S/C29H48O2/c1-17(2)18(3)8-9-19(4)21-10-11-22-27-23(12-14-28(21,22)6)29(7)15-13-25(30)20(5)24(29)16-26(27)31/h17-19,21,23-26,30-31H,5,8-16H2,1-4,6-7H3 796.0;796.0;696.0;796.0;348.0;1408.0;1244.0;896.0;796.0;696.0;348.0;1408.0;1244.0;1144.0;1392.0;1044.0;1156.0;1244.0;1056.0;1044.0;1244.0;1144.0;796.0;1392.0;1492.0;1156.0;1244.0;1056.0;796.0;1244.0;1656.0;696.0;1044.0;1492.0;1244.0;1044.0;1144.0;1244.0;1244.0;1056.0;1408.0;1244.0;1244.0;1044.0;1144.0;1244.0;1244.0;1520.0;1044.0;1144.0;1044.0;1044.0;796.0;720.0;920.0;360.0;460.0 2 41.0391:[C]([C])[C];55.054:[C]([C])[C][C];57.0698:[C]([C])[C][C];69.0702:[C]([C])[C]([C])[C];71.0852:[C]([C])([C])[C][C];79.0549:[C]1[C][C][C]([C])[C]1;81.0696:[C][C][C][C]([C])[C];82.0725:[C][C][C]([C])[C][C];83.0856:[C][C][C]([C])[C][C];85.0665:[C][C][C]([C]=[C])[O];85.1014:[C]([C])([C])[C]([C])[C];93.0696:[C]1[C][C]C([C])([C])[C]1;95.0855:[C]([C])[C]([C])[C][C][C];96.089:[C]([C])[C]([C])[C][C][C];97.0643:C(=[C])([C][C])[C]([C])[O];97.1011:[C]([C])[C]([C])[C][C][C];105.0698:[C]1[C][C]C(=[C])[C][C]1[C];107.0494:[C]1[C][C](C(=[C])[C][C]1)[O];107.085:[C]1[C][C]C(=[C])[C][C]1[C];109.0642:[C]1[C][C](C(=[C])[C][C]1)[O];109.1007:[C]([C][C][C])[C]([C])[C][C];111.0799:[C]1[C][C](C(=[C])[C][C]1)[O];111.1176:[C]([C][C]([C])[C][C])[C][C];113.0593:C(=[C])([C][C][C][O])[C][O];115.0755:C(=[C])([C][C][C][O])[C][O];119.0851:[C]1[C][C]C(=[C])[C]([C])[C]1[C];121.064:[C]1[C][C](C(=[C])[C]([C])[C]1)[O];121.0996:[C]1[C][C]C(=[C])[C]([C])[C]1[C];123.0801:[C]1[C][C](C(=[C])[C][C]1[C])[O];123.1169:[C]([C][C]([C])[C][C])[C]([C])[C];125.0602:C(=[C])([C][C][C]([C])[O])[C][O];125.0957:[C]1[C][C](C(=[C])[C][C]1[C])[O];125.1303:[C]([C][C]([C])[C][C])[C]([C])[C];126.0621:C(=[C])([C][C][C][O])[C]([C])[O];131.0854:[C]1[C][C]C2([C])[C][C][C][C]=C12;133.1006:[C]1[C][C]C2([C])[C][C][C][C]=C12;135.1172:[C]1[C][C]C2([C])[C][C][C][C]=C12;136.12:[C]1[C][C]C2([C])[C][C][C][C]=C12;137.1337:[C]([C][C]([C])[C][C])[C]([C])[C][C];149.0965:[C]1[C][C]C(=[C])[C]([C][C][O])[C]1[C];149.1331:[C]1[C][C]([C]([C])[C])C([C])([C][C])[C]1;159.1165:[C]1[C][C]([C][C])C2([C])[C][C][C][C]=C12;161.0962:[C]1[C][C]C2([C])[C][C][C]C(=C12)[C][O];163.1108:[C]1[C][C]C2([C])[C][C][C]C(=C12)[C][O];163.1471:[C]1[C][C]([C][C])C2([C])[C][C][C][C]=C12;173.1319:[C]1[C][C]([C]([C])[C])C2([C])[C][C][C][C]=C12;175.1111:[C]1[C][C]C2([C])[C][C][C]C(=C12)[C]([C])[O];201.1276:[C][C][C]1[C][C]([C][C]2C(=[C])[C][C][C]C12[C])[O];217.158:[C]1[C][C]C2([C])[C][C][C]3C(=C12)[C]([C][C][C]3[C])[O];230.1644:[C]1[C][C]C2([C])[C][C][C]3C(=C12)[C]([C][C]C3([C])[C])[O];257.1874:[C]1[C][C]C2([C])[C][C][C]([C]=C12)C3([C])[C][C][C](C(=[C])[C]3)[O];272.2071:[C]1[C][C]([C][C])C2([C])[C][C][C]3C(=C12)[C]([C][C]([C]=[C])[C]3[C])[O];369.268:[C]([C][C])[C]([C])[C]1[C][C]C2=C3[C]([C][C]C12[C])C4([C])[C][C][C](C(=[C])[C]4[C][C]3[O])[O];393.3476:[C]([C][C]([C])[C]([C])[C])[C]([C])[C]1[C][C]C2=C3[C]([C][C]C12[C])C4([C])[C][C][C]C(=[C])[C]4[C][C]3;395.3671:[C]([C][C]([C])[C]([C])[C])[C]([C])[C]1[C][C]C2=C3[C]([C][C]C12[C])C4([C])[C][C][C]C(=[C])[C]4[C][C]3;411.3598:[C]([C][C]([C])[C]([C])[C])[C]([C])[C]1[C][C]C2=C3[C]([C][C]C12[C])C4([C])[C][C][C]C(=[C])[C]4[C][C]3[O];412.3626:[C]([C][C]([C])[C]([C])[C])[C]([C])[C]1[C][C]C2=C3[C]([C][C]C12[C])C4([C])[C][C][C]C(=[C])[C]4[C][C]3[O] 428.365430776 CNP0113018 C29H48O2 41.0391:[C3H6-H]+;55.054:[C4H8-H]+;57.0698:[C4H8]+H+;69.0702:[C5H10-H]+;71.0852:[C5H11]+;79.0549:[C6H8-H]+;81.0696:[C6H11-2H]+;82.0725:[C6H12-2H]+;83.0856:[C6H12-H]+;85.0665:[C5H8O]+H+;85.1014:[C6H13]+;93.0696:[C7H10-H]+;95.0855:[C7H13-2H]+;96.089:[C7H13-H]+;97.0643:[C6H9O]+;97.1011:[C7H13]+;105.0698:[C8H10-H]+;107.0494:[C7H9O-2H]+;107.085:[C8H10]+H+;109.0642:[C7H9O]+;109.1007:[C8H15-2H]+;111.0799:[C7H9O+H]+H+;111.1176:[C8H16-H]+;113.0593:[C6H9O2]+;115.0755:[C6H9O2+H]+H+;119.0851:[C9H12-H]+;121.064:[C8H11O-2H]+;121.0996:[C9H12]+H+;123.0801:[C8H12O-H]+;123.1169:[C9H17-2H]+;125.0602:[C7H9O2]+;125.0957:[C8H12O]+H+;125.1303:[C9H17]+;126.0621:[C7H11O2-H]+;131.0854:[C10H13-2H]+;133.1006:[C10H13]+;135.1172:[C10H13+H]+H+;136.12:[C10H13+2H]+H+;137.1337:[C10H19-2H]+;149.0965:[C10H13O]+;149.1331:[C11H18-H]+;159.1165:[C12H17-2H]+;161.0962:[C11H15O-2H]+;163.1108:[C11H15O]+;163.1471:[C12H17+H]+H+;173.1319:[C13H19-2H]+;175.1111:[C12H17O-2H]+;201.1276:[C14H19O-2H]+;217.158:[C15H21O]+;230.1644:[C16H23O-H]+;257.1874:[C18H25O]+;272.2071:[C19H27O]+H+;369.268:[C25H38O2-H]+;393.3476:[C29H44]+H+;395.3671:[C29H44+2H]+H+;411.3598:[C29H46O]+H+;412.3626:[C29H46O+H]+H+ UHFFFAOYSA IXFWZPANSJAULJ 736.0214319850785 41.0391_122.8;55.054_129.0;57.0698_139.4;69.0702_160.3;71.0852_164.4;79.0549_174.8;81.0696_874.1;82.0725_83.3;83.0856_104.1;85.0665_87.4;85.1014_228.9;93.0696_541.1;95.0855_999.0;96.089_91.6;97.0643_181.1;97.1011_333.0;105.0698_707.6;107.0494_291.4;107.085_582.8;109.0642_95.7;109.1007_603.6;111.0799_141.5;111.1176_291.4;113.0593_89.5;115.0755_137.4;119.0851_160.3;121.064_179.0;121.0996_416.2;123.0801_135.3;123.1169_291.4;125.0602_124.9;125.0957_228.9;125.1303_131.1;126.0621_83.3;131.0854_228.9;133.1006_374.6;135.1172_312.2;136.12_145.7;137.1337_102.0;149.0965_204.0;149.1331_270.6;159.1165_478.7;161.0962_116.5;163.1108_249.7;163.1471_208.1;173.1319_228.9;175.1111_457.9;201.1276_102.0;217.158_95.7;230.1644_89.5;257.1874_133.2;272.2071_85.3;369.268_93.7;393.3476_83.3;395.3671_437.1;411.3598_520.3;412.3626_145.7 57 93 1833 1833_CNP0113018 0.8845812510872783 0.7449313156105312 InChI=1S/C29H48O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-27-25(13-15-29(23,24)6)28(5)14-12-22(30)16-21(28)17-26(27)31/h7,17-19,22-27,30-31H,8-16H2,1-6H3 696.0;696.0;696.0;696.0;896.0;1244.0;796.0;448.0;348.0;1392.0;448.0;1520.0;1244.0;796.0;448.0;1308.0;348.0;1492.0;1156.0;1244.0;1056.0;1044.0;1044.0;960.0;348.0;1392.0;1492.0;1492.0;1244.0;796.0;796.0;1492.0;696.0;696.0;1392.0;1244.0;1056.0;1044.0;1044.0;1044.0;1492.0;1244.0;1156.0;1056.0;1044.0;1156.0;1044.0;1056.0;1156.0;1244.0;708.0;796.0;720.0;920.0;360.0;460.0 2 41.0391:[C]([C])=[C];55.054:[C]([C])=[C][C];57.0698:[C][C][C][C];69.0702:[C]([C])([C])[C]=[C];71.0852:[C]([C])([C])[C]=[C];79.0549:[C]1[C][C][C]([C])[C]1;81.0696:[C]([C])([C])C(=[C])[C];82.0725:[C]([C])=[C][C]([C])[C];83.0856:[C]([C])=[C][C]([C])[C];85.0665:[C]([C][C][O])[C][C];85.1014:[C]([C])=[C][C]([C])[C];91.0533:[C]1[C][C][C][C][C]1[C];93.0696:[C]1[C][C]C([C])([C])[C]1;95.0855:[C]([C])C(=[C])[C]([C])[C];96.089:[C]([C])=C([C])[C]([C])[C];97.0643:[C]1[C][C]([C][C][C]1)[O];97.1011:[C]([C])=C([C])[C]([C])[C];101.0591:[C]([C][C][O])=[C][C][O];105.0698:[C]1[C][C][C]C(=[C])[C]1[C];107.0494:[C]1[C][C]([C]C(=[C])[C]1)[O];107.085:[C]1[C][C][C]C(=[C])[C]1[C];109.0642:[C]1[C][C]([C]C(=[C])[C]1)[O];109.1007:[C]1[C][C]([C][C])[C]([C])[C]1;111.0799:[C]1[C][C]([C][C][C]1[C])[O];111.1176:[C]([C])=C([C][C])[C]([C])[C];113.0593:[C]([C][C]([C])[O])=[C][C][O];115.0755:[C]([C][C]([C])[O])=[C][C][O];121.064:[C]1=[C][C]([C][C]C1([C])[C])[O];121.0996:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;123.0801:[C]1[C][C]([C]C(=[C])[C]1[C])[O];123.1169:[C]([C][C][C])C(=[C])[C]([C])[C];125.0602:[C]([C][C]([C])[O])=[C][C]([C])[O];125.0957:[C]1[C][C]([C]C(=[C])[C]1[C])[O];125.1303:[C]([C][C][C])C(=[C])[C]([C])[C];126.0621:[C]([C][C]([C])[O])=[C][C]([C])[O];133.1006:[C]1[C][C]C2([C])[C][C][C][C][C]12;135.0817:[C]1[C][C][C]C(=[C][C][O])[C]1[C];135.1172:[C]1[C][C]C2([C])[C][C][C][C][C]12;136.12:[C]1[C][C]C2([C])[C][C][C][C][C]12;137.1337:[C]([C][C]([C])[C])C(=[C])[C]([C])[C];149.0965:[C][C][C]1[C][C]([C]=[C]C1([C])[C])[O];149.1331:[C]([C][C]([C])[C][C])C(=[C])[C]([C])[C];161.0962:[C]1[C][C][C]C2=[C][C]([C][C]C12[C])[O];163.1108:[C]1[C][C][C]C2=[C][C]([C][C]C12[C])[O];163.1471:[C]1[C][C]([C][C])C2([C])[C][C][C][C][C]12;175.1111:[C]1[C][C][C]C2=[C][C]([C][C]([C])C12[C])[O];217.158:[C]1[C][C]C2([C])[C][C][C]3[C]([C]12)[C]([C]=[C][C]3[C])[O];230.1644:[C]1[C][C][C]C2=[C][C]([C]3[C][C]([C])[C][C][C]3C12[C])[O];257.1874:[C]([C])[C]1[C]2[C]([C][C][C]1[C])C3([C])[C][C][C][C]C3=[C][C]2[O];257.2285:[C]([C][C]([C])[C]1[C][C][C]2[C][C][C][C]C12[C])C(=[C])[C]([C])[C];272.2071:[C]1[C][C]C2([C])[C][C][C]3[C]([C]12)[C]([C]=C4[C][C][C][C]C43[C])[O];369.268:[C]([C][C]([C])[C]1[C][C][C]2[C]3[C]([C][C]C12[C])C4([C])[C][C][C]([C]C4=[C][C]3[O])[O])[C]=[C];393.3476:[C]([C])=C([C][C][C]([C])[C]1[C][C][C]2[C]3[C]([C][C]C12[C])C4([C])[C][C][C][C]C4=[C][C]3)[C]([C])[C];395.3671:[C]([C])=C([C][C][C]([C])[C]1[C][C][C]2[C]3[C]([C][C]C12[C])C4([C])[C][C][C][C]C4=[C][C]3)[C]([C])[C];411.3598:[C]([C])=C([C][C][C]([C])[C]1[C][C][C]2[C]3[C]([C][C]C12[C])C4([C])[C][C][C][C]C4=[C][C]3[O])[C]([C])[C];412.3626:[C]([C])=C([C][C][C]([C])[C]1[C][C][C]2[C]3[C]([C][C]C12[C])C4([C])[C][C][C][C]C4=[C][C]3[O])[C]([C])[C] 428.365430776 CNP0304929 C29H48O2 41.0391:[C3H4]+H+;55.054:[C4H6]+H+;57.0698:[C4H8]+H+;69.0702:[C5H8]+H+;71.0852:[C5H8+2H]+H+;79.0549:[C6H9-2H]+;81.0696:[C6H10-H]+;82.0725:[C6H11-H]+;83.0856:[C6H11]+;85.0665:[C5H9O]+;85.1014:[C6H11+H]+H+;91.0533:[C7H9-2H]+;93.0696:[C7H11-2H]+;95.0855:[C7H12-H]+;96.089:[C7H13-H]+;97.0643:[C6H8O]+H+;97.1011:[C7H13]+;101.0591:[C5H7O2+H]+H+;105.0698:[C8H10-H]+;107.0494:[C7H9O-2H]+;107.085:[C8H10]+H+;109.0642:[C7H9O]+;109.1007:[C8H13]+;111.0799:[C7H11O]+;111.1176:[C8H15]+;113.0593:[C6H9O2]+;115.0755:[C6H9O2+H]+H+;121.064:[C8H10O-H]+;121.0996:[C9H15-2H]+;123.0801:[C8H12O-H]+;123.1169:[C9H16-H]+;125.0602:[C7H10O2-H]+;125.0957:[C8H12O]+H+;125.1303:[C9H16]+H+;126.0621:[C7H10O2]+;133.1006:[C10H15-2H]+;135.0817:[C9H11O]+;135.1172:[C10H15]+;136.12:[C10H15]+H+;137.1337:[C10H17]+;149.0965:[C10H14O-H]+;149.1331:[C11H19-2H]+;161.0962:[C11H14O-H]+;163.1108:[C11H14O]+H+;163.1471:[C12H19]+;175.1111:[C12H16O-H]+;217.158:[C15H21O]+;230.1644:[C16H22O]+;257.1874:[C18H26O-H]+;257.2285:[C19H31-2H]+;272.2071:[C19H27O]+H+;369.268:[C25H38O2-H]+;393.3476:[C29H44]+H+;395.3671:[C29H44+2H]+H+;411.3598:[C29H46O]+H+;412.3626:[C29H46O+H]+H+ UHFFFAOYSA PCCQJCRNEPTFRN 736.0007559691871 41.0391_122.8;55.054_129.0;57.0698_139.4;69.0702_160.3;71.0852_164.4;79.0549_174.8;81.0696_874.1;82.0725_83.3;83.0856_104.1;85.0665_87.4;85.1014_228.9;91.0533_179.0;93.0696_541.1;95.0855_999.0;96.089_91.6;97.0643_181.1;97.1011_333.0;101.0591_147.8;105.0698_707.6;107.0494_291.4;107.085_582.8;109.0642_95.7;109.1007_603.6;111.0799_141.5;111.1176_291.4;113.0593_89.5;115.0755_137.4;121.064_179.0;121.0996_416.2;123.0801_135.3;123.1169_291.4;125.0602_124.9;125.0957_228.9;125.1303_131.1;126.0621_83.3;133.1006_374.6;135.0817_249.7;135.1172_312.2;136.12_145.7;137.1337_102.0;149.0965_204.0;149.1331_270.6;161.0962_116.5;163.1108_249.7;163.1471_208.1;175.1111_457.9;217.158_95.7;230.1644_89.5;257.1874_133.2;257.2285_93.7;272.2071_85.3;369.268_93.7;393.3476_83.3;395.3671_437.1;411.3598_520.3;412.3626_145.7 56 93 1833 1833_CNP0304929 0.9107006068231158 0.7424164456620029 InChI=1S/C29H48O2/c1-19(2)18-21(30)9-8-20-12-16-29(7)23-10-11-24-26(3,4)25(31)14-15-27(24,5)22(23)13-17-28(20,29)6/h18,20-21,24-25,30-31H,8-17H2,1-7H3 696.0;348.0;448.0;808.0;1144.0;908.0;708.0;708.0;808.0;348.0;1256.0;908.0;708.0;708.0;796.0;808.0;1492.0;1156.0;1244.0;1044.0;1044.0;1144.0;1492.0;1156.0;1244.0;1044.0;796.0;1144.0;1492.0;1156.0;1056.0;1044.0;1244.0;1044.0;1144.0;1244.0;1144.0;1156.0;1244.0;1256.0;1156.0;1244.0;1508.0;1156.0;1244.0;1044.0;1144.0;1160.0;720.0;920.0;360.0;460.0 2 41.0391:[C]([C])=[C];55.054:C([C])([C])=[C];57.0698:C([C])([C])=[C];69.0702:C([C])([C])=[C][C];71.0852:[C][C][C][C][C];79.0549:C([C])([C])=[C][C][C];81.0696:C([C])([C])=[C][C][C];82.0725:C([C])([C])=[C][C][C];83.0856:C([C])([C])=[C][C][C];85.0665:C([C])([C])=[C][C][O];85.1014:[C][C][C][C]([C])[C];93.0696:[C]([C])[C][C]=C([C])[C];95.0855:[C]([C])[C][C]=C([C])[C];96.089:[C]([C])[C][C]=C([C])[C];97.0643:[C]([C])[C]([C]=[C][C])[O];97.1011:[C]([C])[C][C]=C([C])[C];105.0698:[C]1[C][C]=[C][C]([C])[C]1[C];107.085:[C]([C][C])[C][C]=C([C])[C];109.0642:[C]([C][C])[C]([C]=[C][C])[O];109.1007:[C]1[C][C]([C])[C]([C])[C]1[C];111.0799:[C]([C][C])[C]([C]=[C][C])[O];111.1176:[C]1[C][C]([C])[C]([C])[C]1[C];119.0851:[C]1[C][C]=C([C])[C]([C])[C]1[C];121.0996:[C]([C][C][C])[C][C]=C([C])[C];123.0801:[C]([C][C][C])[C]([C]=[C][C])[O];123.1169:[C]1[C][C]([C])C([C])([C])[C]1[C];125.0957:[C]([C][C])[C]([C]=C([C])[C])[O];125.1303:[C]1[C][C]([C])C([C])([C])[C]1[C];133.1006:[C]1[C][C]=C([C][C])C([C])([C])[C]1;135.1172:[C]1[C][C]C([C])([C])[C]([C])[C]1[C];136.12:[C]1[C][C]C([C])([C])[C]([C])[C]1[C];137.1337:[C]1[C][C]([C])C([C])([C][C])[C]1[C];145.1001:[C]1[C][C]C2([C])[C][C][C]=[C]C12[C];147.1168:[C]1[C][C]C2([C])[C][C][C]=[C]C12[C];149.1331:[C]1[C][C]C2([C])[C][C][C]=[C]C12[C];159.1165:[C]1[C][C]([C])C2([C])[C][C][C]=[C]C12[C];163.1471:[C]1[C][C]([C])C2([C])[C][C][C]=[C]C12[C];173.1319:[C]1[C][C]=[C]C2([C])[C][C][C]C([C])([C])[C]12;175.1111:[C]1[C][C]=[C]C2([C])[C][C][C]([C]([C])[C]12)[O];186.1367:[C]1[C][C]=C([C])C2([C])[C][C][C]C([C])([C])[C]12;201.1648:[C]1[C][C]=C([C][C])C2([C])[C][C][C]C([C])([C])[C]12;217.158:[C]([C][C]1[C][C]C2([C])C([C])=[C][C][C]C12[C])[C][O];230.1644:[C]([C][C]1[C][C]C2([C])C([C])=[C][C][C]C12[C])[C]([C])[O];255.2105:[C]([C][C]1[C][C]C2([C])C([C])=[C][C][C]C12[C])[C][C]=C([C])[C];257.1874:[C]1[C]C2=C([C][C][C]([C])[C]2[C])C3([C])[C][C][C]([C]([C])[C]13)[O];257.2285:[C]1[C]C2=C([C][C]C3([C])[C]([C])[C][C]C23[C])C([C])([C][C])[C]1;272.2071:[C]([C][C]1[C][C]C2([C])C([C][C])=[C][C][C]C12[C])[C]([C]=[C][C])[O];369.268:[C]([C][C]1[C][C]C2([C])C=3[C][C][C]4[C]([C])[C]([C][C]C4([C])C3[C][C]C12[C])[O])[C]([C])[O];393.3476:[C]([C][C]1[C][C]C2([C])C=3[C][C][C]4C([C])([C])[C][C][C]C4([C])C3[C][C]C12[C])[C][C]=C([C])[C];395.3671:[C]([C][C]1[C][C]C2([C])C=3[C][C][C]4C([C])([C])[C][C][C]C4([C])C3[C][C]C12[C])[C][C]=C([C])[C];411.3598:[C]([C][C]1[C][C]C2([C])C=3[C][C][C]4C([C])([C])[C]([C][C]C4([C])C3[C][C]C12[C])[O])[C][C]=C([C])[C];412.3626:[C]([C][C]1[C][C]C2([C])C=3[C][C][C]4C([C])([C])[C]([C][C]C4([C])C3[C][C]C12[C])[O])[C][C]=C([C])[C] 428.365430776 CNP0211506 C29H48O2 41.0391:[C3H4]+H+;55.054:[C4H7]+;57.0698:[C4H7+H]+H+;69.0702:[C5H7+H]+H+;71.0852:[C5H9+H]+H+;79.0549:[C6H9-2H]+;81.0696:[C6H9]+;82.0725:[C6H9]+H+;83.0856:[C6H9+H]+H+;85.0665:[C5H9O]+;85.1014:[C6H10+2H]+H+;93.0696:[C7H11-2H]+;95.0855:[C7H11]+;96.089:[C7H11]+H+;97.0643:[C6H10O-H]+;97.1011:[C7H11+H]+H+;105.0698:[C8H10-H]+;107.085:[C8H12-H]+;109.0642:[C7H11O-2H]+;109.1007:[C8H13]+;111.0799:[C7H11O]+;111.1176:[C8H13+H]+H+;119.0851:[C9H12-H]+;121.0996:[C9H14-H]+;123.0801:[C8H13O-2H]+;123.1169:[C9H15]+;125.0957:[C8H14O-H]+;125.1303:[C9H15+H]+H+;133.1006:[C10H14-H]+;135.1172:[C10H16-H]+;136.12:[C10H16]+;137.1337:[C10H17]+;145.1001:[C11H15-2H]+;147.1168:[C11H15]+;149.1331:[C11H15+H]+H+;159.1165:[C12H17-2H]+;163.1471:[C12H17+H]+H+;173.1319:[C13H18-H]+;175.1111:[C12H17O-2H]+;186.1367:[C14H20-2H]+;201.1648:[C15H22-H]+;217.158:[C15H23O-2H]+;230.1644:[C16H24O-2H]+;255.2105:[C19H28-H]+;257.1874:[C18H27O-2H]+;257.2285:[C19H29]+;272.2071:[C19H29O-H]+;369.268:[C25H39O2-2H]+;393.3476:[C29H44]+H+;395.3671:[C29H44+2H]+H+;411.3598:[C29H46O]+H+;412.3626:[C29H46O+H]+H+ UHFFFAOYSA ZNLRWWNFDKXDLJ 733.5160353721426 41.0391_122.8;55.054_129.0;57.0698_139.4;69.0702_160.3;71.0852_164.4;79.0549_174.8;81.0696_874.1;82.0725_83.3;83.0856_104.1;85.0665_87.4;85.1014_228.9;93.0696_541.1;95.0855_999.0;96.089_91.6;97.0643_181.1;97.1011_333.0;105.0698_707.6;107.085_582.8;109.0642_95.7;109.1007_603.6;111.0799_141.5;111.1176_291.4;119.0851_160.3;121.0996_416.2;123.0801_135.3;123.1169_291.4;125.0957_228.9;125.1303_131.1;133.1006_374.6;135.1172_312.2;136.12_145.7;137.1337_102.0;145.1001_374.6;147.1168_333.0;149.1331_270.6;159.1165_478.7;163.1471_208.1;173.1319_228.9;175.1111_457.9;186.1367_91.6;201.1648_118.6;217.158_95.7;230.1644_89.5;255.2105_99.9;257.1874_133.2;257.2285_93.7;272.2071_85.3;369.268_93.7;393.3476_83.3;395.3671_437.1;411.3598_520.3;412.3626_145.7 52 93 1833 1833_CNP0211506 0.9331450006784061 0.7414180631729813 InChI=1S/C29H48O2/c1-18(2)19-11-14-29(17-30)16-15-28(6)23(25(19)29)9-8-22-20-7-10-24(31)26(3,4)21(20)12-13-27(22,28)5/h19-25,30-31H,1,7-17H2,2-6H3 348.0;696.0;1256.0;696.0;1256.0;1492.0;796.0;696.0;696.0;796.0;1256.0;1492.0;1392.0;1392.0;1044.0;1392.0;1144.0;1044.0;1244.0;1056.0;1044.0;1256.0;1144.0;1244.0;1044.0;1044.0;1056.0;796.0;1256.0;1144.0;1244.0;1044.0;1056.0;1056.0;1156.0;1244.0;1056.0;1244.0;1492.0;1144.0;1244.0;1144.0;1244.0;1144.0;1244.0;1044.0;1144.0;1244.0;1244.0;720.0;920.0;360.0;460.0 2 41.0391:[C](=[C])[C];55.054:C(=[C])([C])[C];57.0698:[C]([C])([C])[C];69.0702:C(=[C])([C])[C][C];71.0852:[C]([C])[C]([C])[C];79.0549:C(=[C])([C])[C][C][C];81.0696:[C][C][C]C(=[C])[C];82.0725:[C][C][C]C(=[C])[C];83.0856:[C][C][C]C(=[C])[C];85.0665:[C]([C])([C]([C])[C])[O];85.1014:[C]([C])[C][C]([C])[C];93.0696:C(=[C])([C])[C][C][C][C];95.0855:C(=[C])([C])[C][C][C][C];96.089:[C][C][C](C(=[C])[C])[C];97.0643:[C]1[C][C][C][C]1[C][O];97.1011:[C][C][C]([C])[C]([C])[C];105.0698:[C]1[C][C](C(=[C])[C])[C][C]1;107.085:[C]1[C][C](C(=[C])[C])[C][C]1;109.0642:[C]1[C][C][C]C1([C])[C][O];109.1007:[C]1[C][C][C]C([C])([C])[C]1;111.0799:[C]1[C][C][C]C1([C])[C][O];111.1176:[C]1[C][C][C]C([C])([C])[C]1;119.0851:[C]1[C][C](C(=[C])[C])[C][C]1[C];121.064:[C]1[C][C]([C]=[C])[C][C]1[C][O];121.0996:[C]1[C][C](C(=[C])[C])[C][C]1[C];123.0801:[C]1[C][C]([C]=[C])[C][C]1[C][O];123.1169:[C]1[C][C][C]([C])C([C])([C])[C]1;125.0957:[C]1[C][C][C]C([C])([C])[C]1[O];125.1303:[C]1[C][C][C]([C])C([C])([C])[C]1;133.1006:[C]1[C][C](C(=[C])[C])[C][C]1[C][C];135.0817:[C]1[C][C]([C]=[C])[C]C1([C])[C][O];135.1172:[C]1[C][C](C(=[C])[C])[C][C]1[C][C];136.12:[C]1[C][C][C]([C][C])C([C])([C])[C]1;137.1337:[C]1[C][C][C]([C][C])C([C])([C])[C]1;147.1168:[C]1[C][C](C(=[C])[C])[C]C1([C][C])[C];149.0965:[C]1[C][C]([C]=[C])[C]C1([C][C])[C][O];149.1331:[C]1[C][C](C(=[C])[C])[C]C1([C][C])[C];163.1108:[C]1[C][C][C]2[C][C]([C])[C][C]C12[C][O];163.1471:[C]1[C][C]C([C])([C][C])C([C])([C][C])[C]1;173.1319:[C]1[C][C](C(=[C])[C])[C]2[C][C]([C])[C][C][C]12;186.1367:[C]1[C][C](C(=[C])[C])[C]2[C]([C])[C]([C])[C][C][C]12;201.1648:[C]([C])[C]1[C]2[C]([C][C][C]2[C][C][C]1[C])C(=[C])[C];217.158:[C]([C])[C]1[C]2[C]([C][C]C2([C][C][C]1[C])[C][O])[C]=[C];255.2105:[C]1[C][C]C([C])([C])C2([C])[C][C][C]3[C][C][C](C(=[C])[C])[C]3[C]12;257.1874:[C]1[C][C][C]([C])C2([C])[C][C]C3([C][C][C]([C]=[C])[C]3[C]12)[C][O];257.2285:[C]1[C][C]C([C])([C])C2([C])[C][C][C]3[C][C][C](C(=[C])[C])[C]3[C]12;272.2071:[C]1[C][C]C([C])([C])C2([C])[C][C]C3([C][C][C]([C]=[C])[C]3[C]12)[C][O];351.2578:[C]1[C][C]2[C]([C][C][C][O])[C][C][C]C2([C])C3([C])[C][C][C]4[C][C][C](C(=[C])[C])[C]4[C]13;369.268:[C]1[C][C]2[C]([C][C][C][O])[C][C][C]C2([C])C3([C])[C][C]C4([C][C][C]([C]=[C])[C]4[C]13)[C][O];393.3476:[C]1[C][C]2[C]3[C][C][C]C([C])([C])[C]3[C][C]C2([C])C4([C])[C][C]C5([C][C][C](C(=[C])[C])[C]5[C]14)[C];395.3671:[C]1[C][C]2[C]3[C][C][C]C([C])([C])[C]3[C][C]C2([C])C4([C])[C][C]C5([C][C][C](C(=[C])[C])[C]5[C]14)[C];411.3598:[C]1[C][C]2[C]3[C][C][C](C([C])([C])[C]3[C][C]C2([C])C4([C])[C][C]C5([C][C][C](C(=[C])[C])[C]5[C]14)[C])[O];412.3626:[C]1[C][C]2[C]3[C][C][C](C([C])([C])[C]3[C][C]C2([C])C4([C])[C][C]C5([C][C][C](C(=[C])[C])[C]5[C]14)[C])[O] 428.365430776 CNP0350246 C29H48O2 41.0391:[C3H5]+;55.054:[C4H6]+H+;57.0698:[C4H6+2H]+H+;69.0702:[C5H8]+H+;71.0852:[C5H8+2H]+H+;79.0549:[C6H8-H]+;81.0696:[C6H10-H]+;82.0725:[C6H10]+;83.0856:[C6H10]+H+;85.0665:[C5H10O-H]+;85.1014:[C6H10+2H]+H+;93.0696:[C7H10-H]+;95.0855:[C7H10]+H+;96.089:[C7H11]+H+;97.0643:[C6H9O]+;97.1011:[C7H12]+H+;105.0698:[C8H10-H]+;107.085:[C8H10]+H+;109.0642:[C7H11O-2H]+;109.1007:[C8H12]+H+;111.0799:[C7H11O]+;111.1176:[C8H12+2H]+H+;119.0851:[C9H12-H]+;121.064:[C8H11O-2H]+;121.0996:[C9H12]+H+;123.0801:[C8H11O]+;123.1169:[C9H14]+H+;125.0957:[C8H14O-H]+;125.1303:[C9H14+2H]+H+;133.1006:[C10H14-H]+;135.0817:[C9H13O-2H]+;135.1172:[C10H14]+H+;136.12:[C10H16]+;137.1337:[C10H16]+H+;147.1168:[C11H16-H]+;149.0965:[C10H15O-2H]+;149.1331:[C11H16]+H+;163.1108:[C11H17O-2H]+;163.1471:[C12H20-H]+;173.1319:[C13H18-H]+;186.1367:[C14H20-2H]+;201.1648:[C15H22-H]+;217.158:[C15H23O-2H]+;255.2105:[C19H28-H]+;257.1874:[C18H27O-2H]+;257.2285:[C19H28]+H+;272.2071:[C19H29O-H]+;351.2578:[C25H37O-2H]+;369.268:[C25H39O2-2H]+;393.3476:[C29H44]+H+;395.3671:[C29H44+2H]+H+;411.3598:[C29H46O]+H+;412.3626:[C29H46O+H]+H+ UHFFFAOYSA TVWBOTVGZBFZMO 732.5296219253349 41.0391_122.8;55.054_129.0;57.0698_139.4;69.0702_160.3;71.0852_164.4;79.0549_174.8;81.0696_874.1;82.0725_83.3;83.0856_104.1;85.0665_87.4;85.1014_228.9;93.0696_541.1;95.0855_999.0;96.089_91.6;97.0643_181.1;97.1011_333.0;105.0698_707.6;107.085_582.8;109.0642_95.7;109.1007_603.6;111.0799_141.5;111.1176_291.4;119.0851_160.3;121.064_179.0;121.0996_416.2;123.0801_135.3;123.1169_291.4;125.0957_228.9;125.1303_131.1;133.1006_374.6;135.0817_249.7;135.1172_312.2;136.12_145.7;137.1337_102.0;147.1168_333.0;149.0965_204.0;149.1331_270.6;163.1108_249.7;163.1471_208.1;173.1319_228.9;186.1367_91.6;201.1648_118.6;217.158_95.7;255.2105_99.9;257.1874_133.2;257.2285_93.7;272.2071_85.3;351.2578_124.9;369.268_93.7;393.3476_83.3;395.3671_437.1;411.3598_520.3;412.3626_145.7 53 93 1833 1833_CNP0350246 0.8023536786206974 0.7413286954755612 InChI=1S/C29H48O2/c1-7-20(18(2)3)9-8-19(4)24-12-13-25-23-11-10-21-16-22(30)14-15-28(21,5)27(23)26(31)17-29(24,25)6/h8-10,18-20,22-27,30-31H,7,11-17H2,1-6H3 796.0;696.0;696.0;696.0;696.0;1244.0;796.0;696.0;696.0;1392.0;348.0;1520.0;1244.0;796.0;696.0;1308.0;696.0;1156.0;1244.0;1056.0;1044.0;796.0;960.0;348.0;1156.0;1244.0;1056.0;796.0;796.0;696.0;696.0;1244.0;1492.0;1044.0;1044.0;1044.0;1256.0;1056.0;1156.0;1044.0;1044.0;796.0;1244.0;1156.0;1044.0;1056.0;1156.0;708.0;796.0;720.0;920.0;360.0;460.0 2 41.0391:[C]([C])[C];55.054:[C]=[C][C][C];57.0698:[C]([C])([C])[C];69.0702:[C]([C])[C][C]=[C];71.0852:[C]([C])([C])[C][C];79.0549:[C]1[C][C][C]([C])[C]1;81.0696:[C](=[C])[C][C]([C])[C];82.0725:[C](=[C])[C][C]([C])[C];83.0856:[C](=[C])[C][C]([C])[C];85.0665:[C]([C][C][O])[C][C];85.1014:[C]([C])[C][C]([C])[C];91.0533:[C]1[C][C][C][C][C]1[C];93.0696:[C]=[C][C]([C])[C][C][C];95.0855:[C](=[C])[C]([C])[C]([C])[C];96.089:[C](=[C])[C]([C])[C]([C])[C];97.0643:[C]1[C][C]([C][C][C]1)[O];97.1011:[C](=[C])[C]([C])[C]([C])[C];105.0698:[C]1[C][C][C]C(=[C])[C]1[C];107.0494:[C]1[C][C]([C]C(=[C])[C]1)[O];107.085:[C]1[C][C][C]C(=[C])[C]1[C];109.0642:[C]1[C][C]([C]C(=[C])[C]1)[O];109.1007:[C](=[C][C][C])[C][C]([C])[C];111.0799:[C]1[C][C]([C][C][C]1[C])[O];111.1176:[C]([C])[C]([C]=[C])[C]([C])[C];119.0851:[C][C]=C1[C][C][C][C][C]1[C];121.064:[C][C]=C1[C][C]([C][C][C]1)[O];121.0996:[C][C]=C1[C][C][C][C][C]1[C];123.0801:[C]1[C][C]([C]C(=[C])[C]1[C])[O];123.1169:[C](=[C][C][C])[C]([C])[C]([C])[C];125.0957:[C]1[C][C]([C]C(=[C])[C]1[C])[O];125.1303:[C](=[C][C][C])[C]([C])[C]([C])[C];133.1006:[C]=[C][C]([C])[C]1[C][C][C][C]1[C];135.0817:[C]1[C]=[C]C([C])([C])[C]([C]1)[C][O];135.1172:[C]=[C][C]([C])[C]1[C][C][C][C]1[C];136.12:[C]=[C][C]([C])[C]1[C][C][C][C]1[C];137.1337:[C](=[C][C]([C])[C])[C]([C])[C]([C])[C];143.0847:[C]1[C]=C2[C][C][C][C]C2([C])[C][C]1;145.1001:[C]1[C]=C2[C][C][C][C]C2([C])[C][C]1;147.1168:[C]1[C]=C2[C][C][C][C]C2([C])[C][C]1;149.0965:[C]1[C]=C2[C][C]([C][C][C]2[C][C]1)[O];149.1331:[C]=[C][C]([C])[C]1[C][C][C]C1([C])[C];163.1108:[C]1[C]=C2[C][C]([C][C]C2([C])[C][C]1)[O];163.1471:[C](=[C][C]([C])[C][C][C])[C]([C])[C]([C])[C];175.1111:[C]1[C]=C2[C][C][C][C]C2([C])[C]([C]1)[C][O];217.158:[C]1[C]=[C][C]([C])[C]2[C]1[C]3[C][C][C]C3([C])[C][C]2[O];230.1644:[C]1[C]=C2[C][C][C][C]C2([C])[C]3[C]1[C][C]([C])[C][C]3[O];257.1874:[C]1[C]=C2[C][C][C][C]C2([C])[C]3[C]1[C]([C][C])[C]([C])[C][C]3[O];272.2071:[C]1[C]=C2[C][C][C][C]C2([C])[C]3[C]1[C]4[C][C][C]C4([C])[C][C]3[O];369.268:[C](=[C][C]([C])[C]1[C][C][C]2[C]3[C][C]=C4[C][C]([C][C]C4([C])[C]3[C]([C]C12[C])[O])[O])[C][C];393.3476:[C]([C])[C]([C]=[C][C]([C])[C]1[C][C][C]2[C]3[C][C]=C4[C][C][C][C]C4([C])[C]3[C][C]C12[C])[C]([C])[C];395.3671:[C]([C])[C]([C]=[C][C]([C])[C]1[C][C][C]2[C]3[C][C]=C4[C][C][C][C]C4([C])[C]3[C][C]C12[C])[C]([C])[C];411.3598:[C]([C])[C]([C]=[C][C]([C])[C]1[C][C][C]2[C]3[C][C]=C4[C][C][C][C]C4([C])[C]3[C]([C]C12[C])[O])[C]([C])[C];412.3626:[C]([C])[C]([C]=[C][C]([C])[C]1[C][C][C]2[C]3[C][C]=C4[C][C][C][C]C4([C])[C]3[C]([C]C12[C])[O])[C]([C])[C] 428.365430776 CNP0299434 C29H48O2 41.0391:[C3H6-H]+;55.054:[C4H6]+H+;57.0698:[C4H8]+H+;69.0702:[C5H8]+H+;71.0852:[C5H10]+H+;79.0549:[C6H9-2H]+;81.0696:[C6H10-H]+;82.0725:[C6H10]+;83.0856:[C6H10]+H+;85.0665:[C5H9O]+;85.1014:[C6H13]+;91.0533:[C7H9-2H]+;93.0696:[C7H11-2H]+;95.0855:[C7H12-H]+;96.089:[C7H12]+;97.0643:[C6H8O]+H+;97.1011:[C7H12]+H+;105.0698:[C8H10-H]+;107.0494:[C7H9O-2H]+;107.085:[C8H10]+H+;109.0642:[C7H9O]+;109.1007:[C8H14-H]+;111.0799:[C7H11O]+;111.1176:[C8H15]+;119.0851:[C9H12-H]+;121.064:[C8H11O-2H]+;121.0996:[C9H12]+H+;123.0801:[C8H12O-H]+;123.1169:[C9H16-H]+;125.0957:[C8H12O]+H+;125.1303:[C9H16]+H+;133.1006:[C10H15-2H]+;135.0817:[C9H12O-H]+;135.1172:[C10H15]+;136.12:[C10H15]+H+;137.1337:[C10H17]+;143.0847:[C11H13-2H]+;145.1001:[C11H13]+;147.1168:[C11H13+H]+H+;149.0965:[C10H13O]+;149.1331:[C11H17]+;163.1108:[C11H16O-H]+;163.1471:[C12H21-2H]+;175.1111:[C12H16O-H]+;217.158:[C15H21O]+;230.1644:[C16H22O]+;257.1874:[C18H26O-H]+;272.2071:[C19H27O]+H+;369.268:[C25H38O2-H]+;393.3476:[C29H44]+H+;395.3671:[C29H44+2H]+H+;411.3598:[C29H46O]+H+;412.3626:[C29H46O+H]+H+ UHFFFAOYSA GHKZSOXKUWCNDD 732.4413256066247 41.0391_122.8;55.054_129.0;57.0698_139.4;69.0702_160.3;71.0852_164.4;79.0549_174.8;81.0696_874.1;82.0725_83.3;83.0856_104.1;85.0665_87.4;85.1014_228.9;91.0533_179.0;93.0696_541.1;95.0855_999.0;96.089_91.6;97.0643_181.1;97.1011_333.0;105.0698_707.6;107.0494_291.4;107.085_582.8;109.0642_95.7;109.1007_603.6;111.0799_141.5;111.1176_291.4;119.0851_160.3;121.064_179.0;121.0996_416.2;123.0801_135.3;123.1169_291.4;125.0957_228.9;125.1303_131.1;133.1006_374.6;135.0817_249.7;135.1172_312.2;136.12_145.7;137.1337_102.0;143.0847_145.7;145.1001_374.6;147.1168_333.0;149.0965_204.0;149.1331_270.6;163.1108_249.7;163.1471_208.1;175.1111_457.9;217.158_95.7;230.1644_89.5;257.1874_133.2;272.2071_85.3;369.268_93.7;393.3476_83.3;395.3671_437.1;411.3598_520.3;412.3626_145.7 53 93 1833 1833_CNP0299434 0.9340041137256966 0.7404084759454266 InChI=1S/C29H48O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-22-17-27(31)26-16-21(30)12-14-29(26,6)25(22)13-15-28(23,24)5/h16,19-25,27,30-31H,2,7-15,17H2,1,3-6H3 348.0;696.0;696.0;696.0;696.0;1244.0;796.0;448.0;348.0;1392.0;448.0;1056.0;1156.0;796.0;448.0;1144.0;348.0;1492.0;1856.0;1244.0;796.0;796.0;696.0;348.0;1392.0;1492.0;1156.0;1244.0;1056.0;796.0;1044.0;1256.0;696.0;1044.0;1244.0;1156.0;1044.0;1044.0;1044.0;1244.0;1492.0;1044.0;1156.0;1056.0;1044.0;1156.0;1408.0;1056.0;1156.0;1244.0;708.0;1244.0;720.0;920.0;360.0;460.0 2 41.0391:[C](=[C])[C];55.054:C(=[C])([C])[C];57.0698:[C]([C])[C][C];69.0702:C(=[C])([C])[C][C];71.0852:[C]([C])[C][C][C];79.0549:[C]1[C][C][C]([C])[C]1;81.0696:C(=[C])([C])[C]([C])[C];82.0725:[C]([C])[C]C(=[C])[C];83.0856:[C]([C])[C]C(=[C])[C];85.0665:[C]([C][C][O])[C][C];85.1014:[C]([C])[C]C(=[C])[C];91.0533:[C]1[C][C][C]=[C][C]1[C];93.0696:[C]1[C][C][C]=[C][C]1[C];95.0855:[C]([C])[C]([C])C(=[C])[C];96.089:[C]([C])[C]([C])C(=[C])[C];97.0643:[C]1[C][C]([C]=[C][C]1)[O];97.1011:[C]([C])[C]([C])C(=[C])[C];101.0591:[C]([C])([C]=[C][C][O])[O];107.0494:[C]1[C][C]([C][C]([C])[C]1)[O];107.085:[C]1[C][C]([C][C])[C]([C])[C]1;109.0642:[C]1[C][C]([C]=[C][C]1[C])[O];109.1007:[C]([C][C][C])[C]C(=[C])[C];111.0799:[C]1[C][C]([C]=[C][C]1[C])[O];111.1176:[C]([C])[C]([C][C])C(=[C])[C];113.0593:[C]([C])([C]=[C][C]([C])[O])[O];115.0755:[C]([C])([C]=[C][C]([C])[O])[O];121.064:[C]1[C][C][C]=C([C][O])[C]1[C];121.0996:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;123.0801:[C]1[C][C][C]=C([C][O])[C]1[C];123.1169:[C]([C][C][C])[C]([C])C(=[C])[C];125.0602:[C]1[C][C]([C]=C([C][O])[C]1)[O];125.0957:[C]1[C][C][C]=C([C][O])[C]1[C];125.1303:[C]([C][C][C])[C]([C])C(=[C])[C];126.0621:[C]1[C][C]([C]=C([C][O])[C]1)[O];133.1006:[C]1[C][C]C2([C])[C][C][C][C][C]12;135.0817:[C]1[C][C][C]=C([C]([C])[O])[C]1[C];135.1172:[C]1[C][C]C2([C])[C][C][C][C][C]12;136.12:[C]1[C][C]C2([C])[C][C][C][C][C]12;137.1337:[C]([C][C]([C])[C])[C]([C])C(=[C])[C];147.1168:[C]1[C][C]C2([C])[C][C][C][C]([C])[C]12;149.0965:[C]([C])C1([C])[C][C][C][C](C1=[C])[O];149.1331:[C]1[C][C]C2([C])[C][C][C][C]([C])[C]12;161.0962:[C]1[C][C][C]=C2[C]([C][C][C]C12[C])[O];163.1108:[C]1[C][C][C]=C2[C]([C][C][C]C12[C])[O];163.1471:[C]1[C][C]([C][C])C2([C])[C][C][C][C][C]12;175.1111:[C]1[C][C][C]=C2[C]([C][C][C]([C])C12[C])[O];217.158:[C]1[C][C]C2([C])[C][C][C]3[C]([C][C]([C][C]3[C])[O])[C]12;230.1644:[C]1[C][C][C]=C2[C]([C][C]3[C][C]([C])[C][C][C]3C12[C])[O];257.1874:[C]([C])[C]1[C]2[C][C](C3=[C][C][C][C]C3([C])[C]2[C][C][C]1[C])[O];257.2285:[C]([C][C]([C])[C]1[C][C][C]2[C][C][C][C]C12[C])[C]([C])C(=[C])[C];272.2071:[C]1[C][C]C2([C])[C][C][C]3[C]([C][C](C4=[C][C][C][C]C34[C])[O])[C]12;369.268:[C]([C][C]([C])[C]1[C][C][C]2[C]3[C][C](C(=[C][C][O])[C]([C])[C]3[C][C]C12[C])[O])[C]C(=[C])[C];393.3476:[C]([C])[C]([C][C][C]([C])[C]1[C][C][C]2[C]3[C][C]C4=[C][C][C][C]C4([C])[C]3[C][C]C12[C])C(=[C])[C];395.3671:[C]([C])[C]([C][C][C]([C])[C]1[C][C][C]2[C]3[C][C]C4=[C][C][C][C]C4([C])[C]3[C][C]C12[C])C(=[C])[C];411.3598:[C]([C])[C]([C][C][C]([C])[C]1[C][C][C]2[C]3[C][C](C4=[C][C][C][C]C4([C])[C]3[C][C]C12[C])[O])C(=[C])[C];412.3626:[C]([C])[C]([C][C][C]([C])[C]1[C][C][C]2[C]3[C][C](C4=[C][C][C][C]C4([C])[C]3[C][C]C12[C])[O])C(=[C])[C] 428.365430776 CNP0175635 C29H48O2 41.0391:[C3H5]+;55.054:[C4H6]+H+;57.0698:[C4H8]+H+;69.0702:[C5H8]+H+;71.0852:[C5H10]+H+;79.0549:[C6H9-2H]+;81.0696:[C6H10-H]+;82.0725:[C6H11-H]+;83.0856:[C6H11]+;85.0665:[C5H9O]+;85.1014:[C6H11+H]+H+;91.0533:[C7H7]+;93.0696:[C7H7+H]+H+;95.0855:[C7H12-H]+;96.089:[C7H13-H]+;97.0643:[C6H7O+H]+H+;97.1011:[C7H13]+;101.0591:[C5H7O2+H]+H+;107.0494:[C7H9O-2H]+;107.085:[C8H13-2H]+;109.0642:[C7H10O-H]+;109.1007:[C8H14-H]+;111.0799:[C7H10O]+H+;111.1176:[C8H15]+;113.0593:[C6H9O2]+;115.0755:[C6H9O2+H]+H+;121.064:[C8H10O-H]+;121.0996:[C9H15-2H]+;123.0801:[C8H10O]+H+;123.1169:[C9H16-H]+;125.0602:[C7H9O2]+;125.0957:[C8H10O+2H]+H+;125.1303:[C9H16]+H+;126.0621:[C7H9O2]+H+;133.1006:[C10H15-2H]+;135.0817:[C9H12O-H]+;135.1172:[C10H15]+;136.12:[C10H15]+H+;137.1337:[C10H17]+;147.1168:[C11H17-2H]+;149.0965:[C10H14O-H]+;149.1331:[C11H17]+;161.0962:[C11H14O-H]+;163.1108:[C11H14O]+H+;163.1471:[C12H19]+;175.1111:[C12H16O-H]+;217.158:[C15H22O-H]+;230.1644:[C16H22O]+;257.1874:[C18H26O-H]+;257.2285:[C19H31-2H]+;272.2071:[C19H27O]+H+;369.268:[C25H39O2-2H]+;393.3476:[C29H44]+H+;395.3671:[C29H44+2H]+H+;411.3598:[C29H46O]+H+;412.3626:[C29H46O+H]+H+ UHFFFAOYSA HSSMPUPUFBWVGD 731.5321380672585 41.0391_122.8;55.054_129.0;57.0698_139.4;69.0702_160.3;71.0852_164.4;79.0549_174.8;81.0696_874.1;82.0725_83.3;83.0856_104.1;85.0665_87.4;85.1014_228.9;91.0533_179.0;93.0696_541.1;95.0855_999.0;96.089_91.6;97.0643_181.1;97.1011_333.0;101.0591_147.8;107.0494_291.4;107.085_582.8;109.0642_95.7;109.1007_603.6;111.0799_141.5;111.1176_291.4;113.0593_89.5;115.0755_137.4;121.064_179.0;121.0996_416.2;123.0801_135.3;123.1169_291.4;125.0602_124.9;125.0957_228.9;125.1303_131.1;126.0621_83.3;133.1006_374.6;135.0817_249.7;135.1172_312.2;136.12_145.7;137.1337_102.0;147.1168_333.0;149.0965_204.0;149.1331_270.6;161.0962_116.5;163.1108_249.7;163.1471_208.1;175.1111_457.9;217.158_95.7;230.1644_89.5;257.1874_133.2;257.2285_93.7;272.2071_85.3;369.268_93.7;393.3476_83.3;395.3671_437.1;411.3598_520.3;412.3626_145.7 56 93 1833 1833_CNP0175635 0.9067761309093633 0.7404028467731428 InChI=1S/C29H48O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-27-25(13-15-29(23,24)6)28(5)14-12-22(30)16-21(28)17-26(27)31/h17,19-20,22-27,30-31H,2,7-16H2,1,3-6H3 348.0;696.0;696.0;696.0;696.0;1244.0;796.0;448.0;348.0;1392.0;448.0;1520.0;1244.0;796.0;448.0;1308.0;348.0;1492.0;1156.0;1244.0;1056.0;1044.0;796.0;960.0;348.0;1392.0;1492.0;1492.0;1244.0;796.0;796.0;1492.0;696.0;696.0;1392.0;1244.0;1056.0;1044.0;1044.0;1044.0;1492.0;1244.0;1156.0;1056.0;1044.0;1156.0;1044.0;1056.0;1156.0;1244.0;708.0;1244.0;720.0;920.0;360.0;460.0 2 41.0391:[C](=[C])[C];55.054:C(=[C])([C])[C];57.0698:[C]([C])[C][C];69.0702:C(=[C])([C])[C][C];71.0852:[C]([C])[C][C][C];79.0549:[C]1[C][C][C]([C])[C]1;81.0696:C(=[C])([C])[C]([C])[C];82.0725:[C]([C])[C]C(=[C])[C];83.0856:[C]([C])[C]C(=[C])[C];85.0665:[C]([C][C][O])[C][C];85.1014:[C]([C])[C]C(=[C])[C];91.0533:[C]1[C][C][C][C][C]1[C];93.0696:[C]1[C][C]C([C])([C])[C]1;95.0855:[C]([C])[C]([C])C(=[C])[C];96.089:[C]([C])[C]([C])C(=[C])[C];97.0643:[C]1[C][C]([C][C][C]1)[O];97.1011:[C]([C])[C]([C])C(=[C])[C];101.0591:[C]([C][C][O])=[C][C][O];105.0698:[C]1[C][C][C]C(=[C])[C]1[C];107.0494:[C]1[C][C]([C]C(=[C])[C]1)[O];107.085:[C]1[C][C][C]C(=[C])[C]1[C];109.0642:[C]1[C][C]([C]C(=[C])[C]1)[O];109.1007:[C]([C][C][C])[C]C(=[C])[C];111.0799:[C]1[C][C]([C][C][C]1[C])[O];111.1176:[C]([C])[C]([C][C])C(=[C])[C];113.0593:[C]([C][C]([C])[O])=[C][C][O];115.0755:[C]([C][C]([C])[O])=[C][C][O];121.064:[C]1=[C][C]([C][C]C1([C])[C])[O];121.0996:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;123.0801:[C]1[C][C]([C]C(=[C])[C]1[C])[O];123.1169:[C]([C][C][C])[C]([C])C(=[C])[C];125.0602:[C]([C][C]([C])[O])=[C][C]([C])[O];125.0957:[C]1[C][C]([C]C(=[C])[C]1[C])[O];125.1303:[C]([C][C][C])[C]([C])C(=[C])[C];126.0621:[C]([C][C]([C])[O])=[C][C]([C])[O];133.1006:[C]1[C][C]C2([C])[C][C][C][C][C]12;135.0817:[C]1[C][C][C]C(=[C][C][O])[C]1[C];135.1172:[C]1[C][C]C2([C])[C][C][C][C][C]12;136.12:[C]1[C][C]C2([C])[C][C][C][C][C]12;137.1337:[C]([C][C]([C])[C])[C]([C])C(=[C])[C];149.0965:[C][C][C]1[C][C]([C]=[C]C1([C])[C])[O];149.1331:[C]([C][C]([C])[C][C])[C]([C])C(=[C])[C];161.0962:[C]1[C][C][C]C2=[C][C]([C][C]C12[C])[O];163.1108:[C]1[C][C][C]C2=[C][C]([C][C]C12[C])[O];163.1471:[C]1[C][C]([C][C])C2([C])[C][C][C][C][C]12;175.1111:[C]1[C][C][C]C2=[C][C]([C][C]([C])C12[C])[O];217.158:[C]1[C][C]C2([C])[C][C][C]3[C]([C]12)[C]([C]=[C][C]3[C])[O];230.1644:[C]1[C][C][C]C2=[C][C]([C]3[C][C]([C])[C][C][C]3C12[C])[O];257.1874:[C]([C])[C]1[C]2[C]([C][C][C]1[C])C3([C])[C][C][C][C]C3=[C][C]2[O];257.2285:[C]([C][C]([C])[C]1[C][C][C]2[C][C][C][C]C12[C])[C]([C])C(=[C])[C];272.2071:[C]1[C][C]C2([C])[C][C][C]3[C]([C]12)[C]([C]=C4[C][C][C][C]C43[C])[O];369.268:[C]([C][C]([C])[C]1[C][C][C]2[C]3[C]([C][C]C12[C])[C]([C])C([C][C][O])=[C][C]3[O])[C]C(=[C])[C];393.3476:[C]([C])[C]([C][C][C]([C])[C]1[C][C][C]2[C]3[C]([C][C]C12[C])C4([C])[C][C][C][C]C4=[C][C]3)C(=[C])[C];395.3671:[C]([C])[C]([C][C][C]([C])[C]1[C][C][C]2[C]3[C]([C][C]C12[C])C4([C])[C][C][C][C]C4=[C][C]3)C(=[C])[C];411.3598:[C]([C])[C]([C][C][C]([C])[C]1[C][C][C]2[C]3[C]([C][C]C12[C])C4([C])[C][C][C][C]C4=[C][C]3[O])C(=[C])[C];412.3626:[C]([C])[C]([C][C][C]([C])[C]1[C][C][C]2[C]3[C]([C][C]C12[C])C4([C])[C][C][C][C]C4=[C][C]3[O])C(=[C])[C] 428.365430776 CNP0157128 C29H48O2 41.0391:[C3H5]+;55.054:[C4H6]+H+;57.0698:[C4H8]+H+;69.0702:[C5H8]+H+;71.0852:[C5H10]+H+;79.0549:[C6H9-2H]+;81.0696:[C6H10-H]+;82.0725:[C6H11-H]+;83.0856:[C6H11]+;85.0665:[C5H9O]+;85.1014:[C6H11+H]+H+;91.0533:[C7H9-2H]+;93.0696:[C7H11-2H]+;95.0855:[C7H12-H]+;96.089:[C7H13-H]+;97.0643:[C6H8O]+H+;97.1011:[C7H13]+;101.0591:[C5H7O2+H]+H+;105.0698:[C8H10-H]+;107.0494:[C7H9O-2H]+;107.085:[C8H10]+H+;109.0642:[C7H9O]+;109.1007:[C8H14-H]+;111.0799:[C7H11O]+;111.1176:[C8H15]+;113.0593:[C6H9O2]+;115.0755:[C6H9O2+H]+H+;121.064:[C8H10O-H]+;121.0996:[C9H15-2H]+;123.0801:[C8H12O-H]+;123.1169:[C9H16-H]+;125.0602:[C7H10O2-H]+;125.0957:[C8H12O]+H+;125.1303:[C9H16]+H+;126.0621:[C7H10O2]+;133.1006:[C10H15-2H]+;135.0817:[C9H11O]+;135.1172:[C10H15]+;136.12:[C10H15]+H+;137.1337:[C10H17]+;149.0965:[C10H14O-H]+;149.1331:[C11H19-2H]+;161.0962:[C11H14O-H]+;163.1108:[C11H14O]+H+;163.1471:[C12H19]+;175.1111:[C12H16O-H]+;217.158:[C15H21O]+;230.1644:[C16H22O]+;257.1874:[C18H26O-H]+;257.2285:[C19H31-2H]+;272.2071:[C19H27O]+H+;369.268:[C25H39O2-2H]+;393.3476:[C29H44]+H+;395.3671:[C29H44+2H]+H+;411.3598:[C29H46O]+H+;412.3626:[C29H46O+H]+H+ UHFFFAOYSA MNIVAEKDEDQBEP 731.5265763799332 41.0391_122.8;55.054_129.0;57.0698_139.4;69.0702_160.3;71.0852_164.4;79.0549_174.8;81.0696_874.1;82.0725_83.3;83.0856_104.1;85.0665_87.4;85.1014_228.9;91.0533_179.0;93.0696_541.1;95.0855_999.0;96.089_91.6;97.0643_181.1;97.1011_333.0;101.0591_147.8;105.0698_707.6;107.0494_291.4;107.085_582.8;109.0642_95.7;109.1007_603.6;111.0799_141.5;111.1176_291.4;113.0593_89.5;115.0755_137.4;121.064_179.0;121.0996_416.2;123.0801_135.3;123.1169_291.4;125.0602_124.9;125.0957_228.9;125.1303_131.1;126.0621_83.3;133.1006_374.6;135.0817_249.7;135.1172_312.2;136.12_145.7;137.1337_102.0;149.0965_204.0;149.1331_270.6;161.0962_116.5;163.1108_249.7;163.1471_208.1;175.1111_457.9;217.158_95.7;230.1644_89.5;257.1874_133.2;257.2285_93.7;272.2071_85.3;369.268_93.7;393.3476_83.3;395.3671_437.1;411.3598_520.3;412.3626_145.7 56 93 1833 1833_CNP0157128 0.908827724547852 0.7394057303503985 InChI=1S/C29H48O2/c1-17(22-14-19(22)3)6-7-18(2)23-8-9-24-27-25(11-13-29(23,24)5)28(4)12-10-21(30)15-20(28)16-26(27)31/h16-19,21-27,30-31H,6-15H2,1-5H3 696.0;348.0;448.0;696.0;896.0;1244.0;796.0;448.0;348.0;1392.0;448.0;1520.0;1244.0;796.0;448.0;1308.0;348.0;1492.0;1156.0;1244.0;1056.0;1044.0;1044.0;960.0;348.0;1392.0;1492.0;1492.0;1244.0;796.0;796.0;1492.0;696.0;696.0;1392.0;1244.0;1056.0;1044.0;1044.0;1044.0;1492.0;1244.0;1156.0;1056.0;1044.0;1156.0;1044.0;1056.0;1156.0;1244.0;708.0;1244.0;720.0;920.0;360.0;460.0 2 41.0391:[C]1[C][C]1;55.054:[C]1([C])[C][C]1;57.0698:[C]1([C])[C][C]1;69.0702:[C]1([C])[C][C]1[C];71.0852:[C]1([C])[C][C]1[C];79.0549:[C]1[C][C][C]([C])[C]1;81.0696:[C]([C])[C]1[C][C]1[C];82.0725:[C]([C])[C]1[C][C]1[C];83.0856:[C]([C])[C]1[C][C]1[C];85.0665:[C]([C][C][O])[C][C];85.1014:[C]([C])[C]1[C][C]1[C];91.0533:[C]1[C][C][C][C][C]1[C];93.0696:[C]1[C][C]C([C])([C])[C]1;95.0855:[C][C][C][C]1[C][C]1[C];96.089:[C]([C])([C])[C]1[C][C]1[C];97.0643:[C]1[C][C]([C][C][C]1)[O];97.1011:[C]([C])([C])[C]1[C][C]1[C];101.0591:[C]([C][C][O])=[C][C][O];105.0698:[C]1[C][C][C]C(=[C])[C]1[C];107.0494:[C]1[C][C]([C]C(=[C])[C]1)[O];107.085:[C]1[C][C][C]C(=[C])[C]1[C];109.0642:[C]1[C][C]([C]C(=[C])[C]1)[O];109.1007:[C]1[C][C]([C][C])[C]([C])[C]1;111.0799:[C]1[C][C]([C][C][C]1[C])[O];111.1176:[C][C][C]([C])[C]1[C][C]1[C];113.0593:[C]([C][C]([C])[O])=[C][C][O];115.0755:[C]([C][C]([C])[O])=[C][C][O];121.064:[C]1=[C][C]([C][C]C1([C])[C])[O];121.0996:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;123.0801:[C]1[C][C]([C]C(=[C])[C]1[C])[O];123.1169:[C]([C][C][C]1[C][C]1[C])[C][C];125.0602:[C]([C][C]([C])[O])=[C][C]([C])[O];125.0957:[C]1[C][C]([C]C(=[C])[C]1[C])[O];125.1303:[C]([C][C][C]1[C][C]1[C])[C][C];126.0621:[C]([C][C]([C])[O])=[C][C]([C])[O];133.1006:[C]1[C][C]C2([C])[C][C][C][C][C]12;135.0817:[C]1[C][C][C]C(=[C][C][O])[C]1[C];135.1172:[C]1[C][C]C2([C])[C][C][C][C][C]12;136.12:[C]1[C][C]C2([C])[C][C][C][C][C]12;137.1337:[C]1[C][C]([C]([C])[C])C([C])([C])[C]1;149.0965:[C][C][C]1[C][C]([C]=[C]C1([C])[C])[O];149.1331:[C]1[C][C]([C]([C])[C])C([C])([C][C])[C]1;161.0962:[C]1[C][C][C]C2=[C][C]([C][C]C12[C])[O];163.1108:[C]1[C][C][C]C2=[C][C]([C][C]C12[C])[O];163.1471:[C]1[C][C]([C][C])C2([C])[C][C][C][C][C]12;175.1111:[C]1[C][C][C]C2=[C][C]([C][C]([C])C12[C])[O];217.158:[C]1[C][C]C2([C])[C][C][C]3[C]([C]12)[C]([C]=[C][C]3[C])[O];230.1644:[C]1[C][C][C]C2=[C][C]([C]3[C][C]([C])[C][C][C]3C12[C])[O];257.1874:[C]([C])[C]1[C]2[C]([C][C][C]1[C])C3([C])[C][C][C][C]C3=[C][C]2[O];257.2285:[C]([C][C][C]1[C][C]1[C])[C]([C])[C]2[C][C][C]3[C][C][C][C]C23[C];272.2071:[C]1[C][C]C2([C])[C][C][C]3[C]([C]12)[C]([C]=C4[C][C][C][C]C43[C])[O];369.268:[C]([C][C][C])[C]([C])[C]1[C][C][C]2[C]3[C]([C][C]C12[C])C4([C])[C][C][C]([C]C4=[C][C]3[O])[O];393.3476:[C]([C][C]([C])[C]1[C][C]1[C])[C]([C])[C]2[C][C][C]3[C]4[C]([C][C]C23[C])C5([C])[C][C][C][C]C5=[C][C]4;395.3671:[C]([C][C]([C])[C]1[C][C]1[C])[C]([C])[C]2[C][C][C]3[C]4[C]([C][C]C23[C])C5([C])[C][C][C][C]C5=[C][C]4;411.3598:[C]([C][C]([C])[C]1[C][C]1[C])[C]([C])[C]2[C][C][C]3[C]4[C]([C][C]C23[C])C5([C])[C][C][C][C]C5=[C][C]4[O];412.3626:[C]([C][C]([C])[C]1[C][C]1[C])[C]([C])[C]2[C][C][C]3[C]4[C]([C][C]C23[C])C5([C])[C][C][C][C]C5=[C][C]4[O] 428.365430776 CNP0115302 C29H48O2 41.0391:[C3H4]+H+;55.054:[C4H7]+;57.0698:[C4H7+H]+H+;69.0702:[C5H8]+H+;71.0852:[C5H8+2H]+H+;79.0549:[C6H9-2H]+;81.0696:[C6H10-H]+;82.0725:[C6H11-H]+;83.0856:[C6H11]+;85.0665:[C5H9O]+;85.1014:[C6H11+H]+H+;91.0533:[C7H9-2H]+;93.0696:[C7H11-2H]+;95.0855:[C7H12-H]+;96.089:[C7H13-H]+;97.0643:[C6H8O]+H+;97.1011:[C7H13]+;101.0591:[C5H7O2+H]+H+;105.0698:[C8H10-H]+;107.0494:[C7H9O-2H]+;107.085:[C8H10]+H+;109.0642:[C7H9O]+;109.1007:[C8H13]+;111.0799:[C7H11O]+;111.1176:[C8H15]+;113.0593:[C6H9O2]+;115.0755:[C6H9O2+H]+H+;121.064:[C8H10O-H]+;121.0996:[C9H15-2H]+;123.0801:[C8H12O-H]+;123.1169:[C9H16-H]+;125.0602:[C7H10O2-H]+;125.0957:[C8H12O]+H+;125.1303:[C9H16]+H+;126.0621:[C7H10O2]+;133.1006:[C10H15-2H]+;135.0817:[C9H11O]+;135.1172:[C10H15]+;136.12:[C10H15]+H+;137.1337:[C10H17]+;149.0965:[C10H14O-H]+;149.1331:[C11H19-2H]+;161.0962:[C11H14O-H]+;163.1108:[C11H14O]+H+;163.1471:[C12H19]+;175.1111:[C12H16O-H]+;217.158:[C15H21O]+;230.1644:[C16H22O]+;257.1874:[C18H26O-H]+;257.2285:[C19H31-2H]+;272.2071:[C19H27O]+H+;369.268:[C25H39O2-2H]+;393.3476:[C29H44]+H+;395.3671:[C29H44+2H]+H+;411.3598:[C29H46O]+H+;412.3626:[C29H46O+H]+H+ UHFFFAOYSA MZWGMLRFWCUWKY 730.5414138212512 41.0391_122.8;55.054_129.0;57.0698_139.4;69.0702_160.3;71.0852_164.4;79.0549_174.8;81.0696_874.1;82.0725_83.3;83.0856_104.1;85.0665_87.4;85.1014_228.9;91.0533_179.0;93.0696_541.1;95.0855_999.0;96.089_91.6;97.0643_181.1;97.1011_333.0;101.0591_147.8;105.0698_707.6;107.0494_291.4;107.085_582.8;109.0642_95.7;109.1007_603.6;111.0799_141.5;111.1176_291.4;113.0593_89.5;115.0755_137.4;121.064_179.0;121.0996_416.2;123.0801_135.3;123.1169_291.4;125.0602_124.9;125.0957_228.9;125.1303_131.1;126.0621_83.3;133.1006_374.6;135.0817_249.7;135.1172_312.2;136.12_145.7;137.1337_102.0;149.0965_204.0;149.1331_270.6;161.0962_116.5;163.1108_249.7;163.1471_208.1;175.1111_457.9;217.158_95.7;230.1644_89.5;257.1874_133.2;257.2285_93.7;272.2071_85.3;369.268_93.7;393.3476_83.3;395.3671_437.1;411.3598_520.3;412.3626_145.7 56 93 1833 1833_CNP0115302 0.9084153375487165 0.7384621793077254 InChI=1S/C29H48O2/c1-19-22(31)7-8-23-26(19,4)12-10-24-27(5)14-16-29(18-30)15-13-25(2,3)17-21(29)20(27)9-11-28(23,24)6/h19-21,23-24,30H,7-18H2,1-6H3 796.0;796.0;696.0;796.0;696.0;1492.0;1392.0;796.0;696.0;1244.0;696.0;1144.0;1144.0;1492.0;1392.0;1392.0;1392.0;1244.0;1244.0;1144.0;1044.0;1303.0;1044.0;1144.0;1103.0;1244.0;360.0;460.0;743.0;843.0;1244.0;1144.0;796.0;1044.0;696.0;1244.0;1244.0;1144.0;1044.0;1044.0;1156.0;1492.0;1492.0;1244.0 2 41.0391:[C]([C])[C];55.054:[C]([C])([C])[C];57.0698:[C]([C])([C])[C];69.0702:C([C])([C])([C])[C];71.0852:C([C])([C])([C])[C];81.0696:[C]([C])[C]([C])[C][C];82.0725:[C]([C])[C]([C])[C][C];83.0856:[C][C]C([C])([C])[C];85.0665:[C][C]C([C][C])=O;85.1014:[C][C]C([C])([C])[C];95.0855:[C]([C])[C][C][C]([C])[C];96.089:[C]([C])[C][C][C]([C])[C];97.0643:[C]([C])(C([C])=O)[C][C];97.1011:[C][C]C([C])([C])[C][C];107.0494:[C]1[C]C([C][C]([C])[C]1)=O;107.085:[C]1[C]C([C])([C])[C][C][C]1;109.0642:[C]1[C]C([C][C]([C])[C]1)=O;109.1007:[C]1[C]C([C])([C])[C][C][C]1;111.0799:[C]1[C]C([C][C]([C])[C]1)=O;111.1176:[C]1[C]C([C])([C])[C][C][C]1;121.064:[C]1[C]C([C]C([C])([C])[C]1)=O;121.0996:[C]1[C]C([C])([C])[C][C][C]1[C];123.0801:[C]1[C]C([C]([C])[C]([C])[C]1)=O;123.1169:[C]1[C]C([C])([C])[C][C][C]1[C];125.0957:[C]1[C]C([C]([C])[C]([C])[C]1)=O;125.1303:[C]1[C]C([C])([C])[C][C][C]1[C];135.0817:[C]1[C]C([C]C([C])([C][C])[C]1)=O;135.1172:[C]1[C]C([C])([C])[C][C][C]1[C][C];136.12:[C]1[C]C([C])([C])[C][C][C]1[C][C];137.1337:[C]1[C]C([C])([C])[C][C][C]1[C][C];149.1331:[C]1[C]C([C])([C])[C][C]C1([C][C])[C];163.1108:[C]1[C][C][C]([C])[C]C1([C])[C]([C])[C]=O;163.1471:[C]([C])[C]1C([C])([C][C][C][C]1[C])[C][C];175.1111:[C]1[C]C([C]C2([C])[C][C][C][C]([C])[C]12)=O;257.1874:[C]1[C]C([C]C2([C])[C][C][C]3C([C])([C])[C][C][C]C3([C])[C]12)=O;257.2285:[C]1[C][C]2[C]3[C]C([C])([C])[C][C][C]3[C][C]C2([C])[C]([C])[C]1[C];272.2071:[C]1[C]C([C]C2([C])[C][C][C]3C([C])([C][C])[C][C][C]C3([C])[C]12)=O;369.268:[C]1[C]C([C]C2([C])[C][C][C]3C4([C])[C][C]C([C][C])([C][O])[C]([C])[C]4[C][C]C3([C])[C]12)=O;393.3476:[C]1[C][C][C]([C])C2([C])[C][C][C]3C4([C])[C][C]C5([C][C]C([C])([C])[C][C]5[C]4[C][C]C3([C])[C]12)[C];395.3671:[C]1[C][C][C]([C])C2([C])[C][C][C]3C4([C])[C][C]C5([C][C]C([C])([C])[C][C]5[C]4[C][C]C3([C])[C]12)[C];411.3598:[C]1[C]C([C]([C])C2([C])[C][C][C]3C4([C])[C][C]C5([C][C]C([C])([C])[C][C]5[C]4[C][C]C3([C])[C]12)[C])=O;412.3626:[C]1[C]C([C]([C])C2([C])[C][C][C]3C4([C])[C][C]C5([C][C]C([C])([C])[C][C]5[C]4[C][C]C3([C])[C]12)[C])=O;413.375:[C]1[C][C][C]([C])C2([C])[C][C][C]3C4([C])[C][C]C5([C][C]C([C])([C])[C][C]5[C]4[C][C]C3([C])[C]12)[C][O];414.3731:[C]1[C][C][C]([C])C2([C])[C][C][C]3C4([C])[C][C]C5([C][C]C([C])([C])[C][C]5[C]4[C][C]C3([C])[C]12)[C][O] 428.365430776 CNP0166503 C29H48O2 41.0391:[C3H6-H]+;55.054:[C4H8-H]+;57.0698:[C4H8]+H+;69.0702:[C5H10-H]+;71.0852:[C5H10]+H+;81.0696:[C6H10-H]+;82.0725:[C6H10]+;83.0856:[C6H12-H]+;85.0665:[C5H8O]+H+;85.1014:[C6H12]+H+;95.0855:[C7H12-H]+;96.089:[C7H12]+;97.0643:[C6H9O]+;97.1011:[C7H13]+;107.0494:[C7H9O-2H]+;107.085:[C8H12-H]+;109.0642:[C7H9O]+;109.1007:[C8H12]+H+;111.0799:[C7H9O+H]+H+;111.1176:[C8H12+2H]+H+;121.064:[C8H11O-2H]+;121.0996:[C9H14-H]+;123.0801:[C8H12O-H]+;123.1169:[C9H14]+H+;125.0957:[C8H12O]+H+;125.1303:[C9H14+2H]+H+;135.0817:[C9H13O-2H]+;135.1172:[C10H16-H]+;136.12:[C10H16]+;137.1337:[C10H16]+H+;149.1331:[C11H18-H]+;163.1108:[C11H16O-H]+;163.1471:[C12H20-H]+;175.1111:[C12H17O-2H]+;257.1874:[C18H27O-2H]+;257.2285:[C19H30-H]+;272.2071:[C19H29O-H]+;369.268:[C25H39O2-2H]+;393.3476:[C29H47-2H]+;395.3671:[C29H47]+;411.3598:[C29H46O]+H+;412.3626:[C29H46O+H]+H+;413.375:[C29H48O]+H+;414.3731:[C29H48O+H]+H+ UHFFFAOYSA WFQKCJISWQXMHA 729.6091744776364 41.0391_122.8;55.054_129.0;57.0698_139.4;69.0702_160.3;71.0852_164.4;81.0696_874.1;82.0725_83.3;83.0856_104.1;85.0665_87.4;85.1014_228.9;95.0855_999.0;96.089_91.6;97.0643_181.1;97.1011_333.0;107.0494_291.4;107.085_582.8;109.0642_95.7;109.1007_603.6;111.0799_141.5;111.1176_291.4;121.064_179.0;121.0996_416.2;123.0801_135.3;123.1169_291.4;125.0957_228.9;125.1303_131.1;135.0817_249.7;135.1172_312.2;136.12_145.7;137.1337_102.0;149.1331_270.6;163.1108_249.7;163.1471_208.1;175.1111_457.9;257.1874_133.2;257.2285_93.7;272.2071_85.3;369.268_93.7;393.3476_83.3;395.3671_437.1;411.3598_520.3;412.3626_145.7;413.375_312.2;414.3731_102.0 44 93 1833 1833_CNP0166503 0.6986323518208858 0.7381827652904315 InChI=1S/C29H48O2/c1-19-20(30)8-9-21-25(19,4)11-10-22-26(21,5)13-14-28(7)23-18-24(2,3)12-16-29(23,31)17-15-27(22,28)6/h19,21-23,31H,8-18H2,1-7H3 796.0;796.0;696.0;796.0;696.0;1492.0;1392.0;796.0;696.0;1244.0;696.0;1156.0;1144.0;1492.0;1392.0;1392.0;1392.0;1244.0;1244.0;1156.0;1044.0;1203.0;1056.0;1044.0;1103.0;1256.0;360.0;460.0;743.0;843.0;1244.0;1156.0;796.0;1056.0;696.0;1256.0;1244.0;1156.0;1056.0;1056.0;1492.0;1492.0;1492.0;1244.0 2 41.0391:[C]([C])[C];55.054:[C]([C])([C])[C];57.0698:[C]([C])([C])[C];69.0702:C([C])([C])([C])[C];71.0852:C([C])([C])([C])[C];81.0696:[C]([C])[C]([C])[C][C];82.0725:[C]([C])[C]([C])[C][C];83.0856:[C][C]C([C])([C])[C];85.0665:[C][C]C([C][C])=O;85.1014:[C][C]C([C])([C])[C];95.0855:[C][C][C]([C])[C]([C])[C];96.089:[C][C][C]([C])[C]([C])[C];97.0643:[C]([C])(C([C])=O)[C][C];97.1011:[C][C]C([C])([C])[C][C];107.0494:[C]1[C]C([C][C]([C])[C]1)=O;107.085:[C]1[C]C([C])([C])[C][C][C]1;109.0642:[C]1[C]C([C][C]([C])[C]1)=O;109.1007:[C]1[C]C([C])([C])[C][C][C]1;111.0799:[C]1[C][C]([C])[C][C][C]1[O];111.1176:[C]1[C]C([C])([C])[C][C][C]1;121.064:[C]1[C]C([C]C([C])([C])[C]1)=O;121.0996:[C]1[C]C([C])([C])[C][C][C]1[C];123.0801:[C]1[C]C([C]([C])[C]([C])[C]1)=O;123.1169:[C]1[C]C([C])([C])[C][C][C]1[C];125.0957:[C]1[C]C([C]([C])[C]([C])[C]1)=O;125.1303:[C]1[C]C([C])([C])[C][C][C]1[C];135.0817:[C]1[C]C([C]C([C])([C][C])[C]1)=O;135.1172:[C]1[C]C([C])([C])[C][C][C]1[C][C];136.12:[C]1[C]C([C])([C])[C][C][C]1[C][C];137.1337:[C]1[C]C([C])([C])[C][C][C]1[C][C];149.1331:[C]1[C][C][C]([C])[C]([C])C1([C])[C][C];163.1108:[C]1[C][C][C]([C])[C]C1([C])[C]([C])[C]=O;163.1471:[C]1[C][C]([C])[C]([C])C([C])([C][C])[C]1[C];175.1111:[C]1[C]C([C]C2([C])[C][C][C][C]([C])[C]12)=O;257.1874:[C]1[C]C([C]C2([C])[C][C][C]3C([C])([C][C][C]([C])[C]3[C])[C]12)=O;257.2285:[C]1[C][C]([C])[C]C2([C])[C][C][C]3[C][C]C([C])([C])[C][C]3C12[C];272.2071:[C]1[C]C([C]C2([C])[C][C][C]3C([C])([C][C][C]([C])C3([C])[C])[C]12)=O;369.268:[C]1[C]C([C]C2([C])[C][C][C]3C([C])([C][C]C4([C])[C]([C])C([C][C])([C][C]C34[C])[O])[C]12)=O;393.3476:[C]1[C][C][C]([C])C2([C])[C][C][C]3C([C])([C][C]C4([C])[C]5[C]C([C])([C])[C][C][C]5[C][C]C34[C])[C]12;395.3671:[C]1[C][C][C]([C])C2([C])[C][C][C]3C([C])([C][C]C4([C])[C]5[C]C([C])([C])[C][C][C]5[C][C]C34[C])[C]12;411.3598:[C]1[C]C([C]([C])C2([C])[C][C][C]3C([C])([C][C]C4([C])[C]5[C]C([C])([C])[C][C][C]5[C][C]C34[C])[C]12)=O;412.3626:[C]1[C]C([C]([C])C2([C])[C][C][C]3C([C])([C][C]C4([C])[C]5[C]C([C])([C])[C][C][C]5[C][C]C34[C])[C]12)=O;413.375:[C]1[C][C][C]([C])C2([C])[C][C][C]3C([C])([C][C]C4([C])[C]5[C]C([C])([C])[C][C]C5([C][C]C34[C])[O])[C]12;414.3731:[C]1[C][C][C]([C])C2([C])[C][C][C]3C([C])([C][C]C4([C])[C]5[C]C([C])([C])[C][C]C5([C][C]C34[C])[O])[C]12 428.365430776 CNP0247485 C29H48O2 41.0391:[C3H6-H]+;55.054:[C4H8-H]+;57.0698:[C4H8]+H+;69.0702:[C5H10-H]+;71.0852:[C5H10]+H+;81.0696:[C6H10-H]+;82.0725:[C6H10]+;83.0856:[C6H12-H]+;85.0665:[C5H8O]+H+;85.1014:[C6H12]+H+;95.0855:[C7H12-H]+;96.089:[C7H12]+;97.0643:[C6H9O]+;97.1011:[C7H13]+;107.0494:[C7H9O-2H]+;107.085:[C8H12-H]+;109.0642:[C7H9O]+;109.1007:[C8H12]+H+;111.0799:[C7H11O]+;111.1176:[C8H12+2H]+H+;121.064:[C8H11O-2H]+;121.0996:[C9H14-H]+;123.0801:[C8H12O-H]+;123.1169:[C9H14]+H+;125.0957:[C8H12O]+H+;125.1303:[C9H14+2H]+H+;135.0817:[C9H13O-2H]+;135.1172:[C10H16-H]+;136.12:[C10H16]+;137.1337:[C10H16]+H+;149.1331:[C11H18-H]+;163.1108:[C11H16O-H]+;163.1471:[C12H20-H]+;175.1111:[C12H17O-2H]+;257.1874:[C18H27O-2H]+;257.2285:[C19H30-H]+;272.2071:[C19H29O-H]+;369.268:[C25H39O2-2H]+;393.3476:[C29H46-H]+;395.3671:[C29H46]+H+;411.3598:[C29H46O]+H+;412.3626:[C29H46O+H]+H+;413.375:[C29H48O]+H+;414.3731:[C29H48O+H]+H+ UHFFFAOYSA JVUFTQVJPZCHON 729.3331101967461 41.0391_122.8;55.054_129.0;57.0698_139.4;69.0702_160.3;71.0852_164.4;81.0696_874.1;82.0725_83.3;83.0856_104.1;85.0665_87.4;85.1014_228.9;95.0855_999.0;96.089_91.6;97.0643_181.1;97.1011_333.0;107.0494_291.4;107.085_582.8;109.0642_95.7;109.1007_603.6;111.0799_141.5;111.1176_291.4;121.064_179.0;121.0996_416.2;123.0801_135.3;123.1169_291.4;125.0957_228.9;125.1303_131.1;135.0817_249.7;135.1172_312.2;136.12_145.7;137.1337_102.0;149.1331_270.6;163.1108_249.7;163.1471_208.1;175.1111_457.9;257.1874_133.2;257.2285_93.7;272.2071_85.3;369.268_93.7;393.3476_83.3;395.3671_437.1;411.3598_520.3;412.3626_145.7;413.375_312.2;414.3731_102.0 44 93 1833 1833_CNP0247485 0.7020636140496647 0.7364630082174307 InChI=1S/C29H48O2/c1-18(30)19-10-13-26(4)16-17-28(6)20(24(19)26)8-9-22-27(5)14-12-23(31)25(2,3)21(27)11-15-29(22,28)7/h19-24,30-31H,1,8-17H2,2-7H3 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41.0391:[C]([C])[C];55.054:[C]([C])([C])[C];57.0698:[C]([C])([C])[C];69.0702:[C]([C])[C]([C])[C];71.0852:[C]([C])[C]([C])[C];79.0549:[C]1[C][C][C][C]1[C];81.0696:[C]1[C][C][C][C]1[C];82.0725:[C]1[C][C][C][C]1[C];83.0856:[C][C][C][C]([C])[C];85.0665:[C][C][C]C(=[C])[O];85.1014:[C][C][C][C]([C])[C];93.0696:[C]1[C][C][C]C1([C])[C];95.0855:[C]1[C][C][C]C1([C])[C];96.089:[C]1[C][C][C]C1([C])[C];97.0643:C(=[C])([C][C][C][C])[O];97.1011:[C]1[C][C][C]C1([C])[C];105.0698:[C]1[C][C]([C]=[C])[C][C]1[C];107.0494:[C]1[C][C](C(=[C])[O])[C][C]1;107.085:[C]1[C][C]([C]=[C])[C][C]1[C];109.0642:[C]1[C][C](C(=[C])[O])[C][C]1;109.1007:[C]1[C][C][C]C1([C])[C][C];111.0799:[C]1[C][C](C(=[C])[O])[C][C]1;111.1176:[C]1[C][C][C]C1([C])[C][C];119.0851:[C]1[C][C]([C]=[C])[C]C1([C])[C];121.064:[C]1[C][C](C(=[C])[O])[C][C]1[C];121.0996:[C]1[C][C]([C]=[C])[C]C1([C])[C];123.0801:[C]1[C][C](C(=[C])[O])[C][C]1[C];123.1169:[C]1[C][C]C([C])([C])[C][C]1[C];125.0957:[C]1[C][C](C(=[C])[O])[C][C]1[C];125.1303:[C]1[C][C]C([C])([C])[C][C]1[C];133.1006:[C]1[C][C]([C]=[C])[C]C1([C])[C][C];135.0817:[C]1[C][C](C(=[C])[O])[C][C]1[C][C];135.1172:[C]1[C][C]([C]=[C])[C]C1([C])[C][C];136.12:[C]1[C][C]C([C])([C])[C]([C])[C]1[C];137.1337:[C]1[C][C]C([C])([C])[C]([C])[C]1[C];147.1168:[C]1[C][C][C]2[C][C]([C])[C][C]C12[C];149.1331:[C]1[C][C][C]2[C][C]([C])[C][C]C12[C];163.1108:[C]1[C][C](C(=[C])[O])[C]([C])C1([C])[C][C];163.1471:[C]1[C][C][C]2[C]([C])[C]([C])[C][C]C12[C];173.1319:[C]1[C][C]([C]=[C])[C]2[C][C]([C])[C][C]C12[C];175.1111:[C]1[C][C](C(=[C])[O])[C]2[C][C]([C])[C][C][C]12;186.1367:[C]1[C][C]([C]=[C])[C]2[C]([C])[C]([C])[C][C]C12[C];201.1648:[C][C][C]1[C]2[C]([C][C]C2([C])[C][C][C]1[C])[C]=[C];217.158:[C]1[C][C](C(=[C])[O])[C]2[C]C([C])([C][C]C12[C])[C][C];230.1644:[C]1[C][C]2[C]([C]C(=[C])[O])[C]([C])[C][C]C2([C])[C]([C])[C]1;255.2105:[C]1[C][C]2[C]3[C]([C][C]C3([C])[C][C]C2([C])C([C])([C])[C]1)[C]=[C];257.1874:[C]1[C][C]2[C]3[C]([C][C][C]3[C][C]C2([C])C([C])([C])[C]1)C(=[C])[O];257.2285:[C]1[C][C]2[C]3[C]([C][C]C3([C])[C][C]C2([C])C([C])([C])[C]1)[C]=[C];272.2071:[C]1[C][C]2[C]3[C]([C][C][C]3[C][C]C2([C])C([C])([C][C])[C]1)C(=[C])[O];369.268:[C]1[C][C]2[C]3[C]([C][C][C]3[C][C]C2([C])C4([C])[C][C][C]C([C])([C][C][C][O])[C]14)C(=[C])[O];393.3476:[C]1[C][C]2[C]3[C]([C][C]C3([C])[C][C]C2([C])C4([C])[C][C][C]5C([C])([C])[C][C][C]C5([C])[C]14)[C]=[C];395.3671:[C]1[C][C]2[C]3[C]([C][C]C3([C])[C][C]C2([C])C4([C])[C][C][C]5C([C])([C])[C][C][C]C5([C])[C]14)[C]=[C];411.3598:[C]1[C][C]2[C]3[C]([C][C]C3([C])[C][C]C2([C])C4([C])[C][C][C]5C([C])([C])[C]([C][C]C5([C])[C]14)[O])[C]=[C];412.3626:[C]1[C][C]2[C]3[C]([C][C]C3([C])[C][C]C2([C])C4([C])[C][C][C]5C([C])([C])[C]([C][C]C5([C])[C]14)[O])[C]=[C] 428.365430776 CNP0377901 C29H48O2 41.0391:[C3H6-H]+;55.054:[C4H6]+H+;57.0698:[C4H6+2H]+H+;69.0702:[C5H8]+H+;71.0852:[C5H8+2H]+H+;79.0549:[C6H9-2H]+;81.0696:[C6H9]+;82.0725:[C6H9]+H+;83.0856:[C6H10]+H+;85.0665:[C5H8O]+H+;85.1014:[C6H10+2H]+H+;93.0696:[C7H11-2H]+;95.0855:[C7H11]+;96.089:[C7H11]+H+;97.0643:[C6H8O]+H+;97.1011:[C7H11+H]+H+;105.0698:[C8H10-H]+;107.0494:[C7H9O-2H]+;107.085:[C8H10]+H+;109.0642:[C7H9O]+;109.1007:[C8H13]+;111.0799:[C7H9O+H]+H+;111.1176:[C8H13+H]+H+;119.0851:[C9H12-H]+;121.064:[C8H11O-2H]+;121.0996:[C9H12]+H+;123.0801:[C8H12O-H]+;123.1169:[C9H14]+H+;125.0957:[C8H12O]+H+;125.1303:[C9H14+2H]+H+;133.1006:[C10H14-H]+;135.0817:[C9H13O-2H]+;135.1172:[C10H14]+H+;136.12:[C10H16]+;137.1337:[C10H16]+H+;147.1168:[C11H17-2H]+;149.1331:[C11H17]+;163.1108:[C11H17O-2H]+;163.1471:[C12H19]+;173.1319:[C13H18-H]+;175.1111:[C12H17O-2H]+;186.1367:[C14H20-2H]+;201.1648:[C15H22-H]+;217.158:[C15H23O-2H]+;230.1644:[C16H24O-2H]+;255.2105:[C19H28-H]+;257.1874:[C18H27O-2H]+;257.2285:[C19H28]+H+;272.2071:[C19H29O-H]+;369.268:[C25H39O2-2H]+;393.3476:[C29H44]+H+;395.3671:[C29H44+2H]+H+;411.3598:[C29H46O]+H+;412.3626:[C29H46O+H]+H+ UHFFFAOYSA DBCBKOCKXNAJLA 727.6339703172869 41.0391_122.8;55.054_129.0;57.0698_139.4;69.0702_160.3;71.0852_164.4;79.0549_174.8;81.0696_874.1;82.0725_83.3;83.0856_104.1;85.0665_87.4;85.1014_228.9;93.0696_541.1;95.0855_999.0;96.089_91.6;97.0643_181.1;97.1011_333.0;105.0698_707.6;107.0494_291.4;107.085_582.8;109.0642_95.7;109.1007_603.6;111.0799_141.5;111.1176_291.4;119.0851_160.3;121.064_179.0;121.0996_416.2;123.0801_135.3;123.1169_291.4;125.0957_228.9;125.1303_131.1;133.1006_374.6;135.0817_249.7;135.1172_312.2;136.12_145.7;137.1337_102.0;147.1168_333.0;149.1331_270.6;163.1108_249.7;163.1471_208.1;173.1319_228.9;175.1111_457.9;186.1367_91.6;201.1648_118.6;217.158_95.7;230.1644_89.5;255.2105_99.9;257.1874_133.2;257.2285_93.7;272.2071_85.3;369.268_93.7;393.3476_83.3;395.3671_437.1;411.3598_520.3;412.3626_145.7 54 93 1833 1833_CNP0377901 0.7662701406555101 0.735288413677543 InChI=1S/C29H48O2/c1-19(2)8-7-9-20(3)25-12-13-26-24-11-10-22-18-23(31-21(4)30)14-16-28(22,5)27(24)15-17-29(25,26)6/h19-20,22-23,25-26H,7-18H2,1-6H3 796.0;796.0;348.0;796.0;348.0;1244.0;1044.0;1044.0;1044.0;1439.0;348.0;1244.0;1044.0;896.0;1539.0;796.0;696.0;1492.0;1244.0;1256.0;1044.0;1056.0;1044.0;796.0;696.0;1492.0;1244.0;1256.0;1044.0;1592.0;1056.0;796.0;1492.0;1244.0;1044.0;1144.0;1144.0;1044.0;1244.0;1044.0;1144.0;1244.0;1256.0;1056.0;1144.0;1244.0;1256.0;1592.0;1044.0;1539.0;1156.0;808.0;1256.0;708.0;708.0;796.0;843.0;743.0;743.0;843.0 2 41.0391:[C]([C])[C];55.054:[C]([C])[C][C];57.0698:[C]([C])([C])[C];69.0702:[C]([C][C])[C][C];71.0852:[C]([C])[C]([C])[C];79.0549:[C]1[C][C][C]([C])[C]1;81.0696:[C]1[C][C][C]([C])[C]1;82.0725:[C]1[C][C][C]([C])[C]1;83.0856:[C]([C])[C]([C])[C][C];85.0665:[C]([C])O[C]([C])[C];85.1014:[C]([C][C])[C]([C])[C];93.0696:[C]1[C][C]C([C])([C])[C]1;95.0855:[C]1[C][C]C([C])([C])[C]1;96.089:[C]([C][C][C][C])[C][C];97.0643:[C][C][C]([C])O[C][C];97.1011:[C]([C][C][C][C])[C][C];101.0591:C([C])(=O)O[C]([C])[C];105.0698:[C]1[C][C]C([C])([C])[C]=[C]1;107.085:[C]1[C][C]([C][C])[C]([C])[C]1;109.0642:[C]1[C][C]([C][C][C]1[C])[O];109.1007:[C]1[C][C]([C][C])[C]([C])[C]1;111.0799:[C]1[C][C]([C][C][C]1[C])[O];111.1176:[C]([C][C][C]([C])[C])[C][C];113.0593:[C][C][C]([C])OC([C])=O;115.0755:[C][C][C]([C])OC([C])=O;119.0851:[C]1[C][C]([C])C([C])([C])[C]=[C]1;121.0996:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;123.0801:[C]1[C][C]([C][C]([C])[C]1[C])[O];123.1169:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;125.0602:[C][C][C]([C][C])OC([C])=O;125.0957:[C]1[C][C]([C][C]([C])[C]1[C])[O];125.1303:[C]([C][C][C]([C])[C])[C]([C])[C];126.0621:C([C])(=O)O[C]([C])[C][C][C];131.0854:[C]1[C][C]C2([C])[C][C][C]=[C][C]12;133.1006:[C]1[C][C]C2([C])[C][C][C]=[C][C]12;135.1172:[C]1[C][C]C2([C])[C][C][C]=[C][C]12;136.12:[C]([C])[C]([C])[C]1[C][C][C][C]1[C];137.1337:[C]([C])[C]([C])[C]1[C][C][C][C]1[C];145.1001:[C]1[C][C]C2([C])[C][C][C]=C([C])[C]12;147.1168:[C]1[C][C]C2([C])[C][C][C]=C([C])[C]12;149.1331:[C]1[C][C]C2([C])[C][C][C]=C([C])[C]12;159.1165:[C]1[C][C]([C][C])C2([C])[C][C][C]=[C][C]12;161.0962:[C]1[C][C]2[C][C]([C][C]C2([C])[C]=[C]1)[O];163.1108:[C]1[C][C]2[C][C]([C][C]C2([C])[C]=[C]1)[O];163.1471:[C]1[C][C]([C][C])C2([C])[C][C][C]=[C][C]12;173.1319:[C]1[C][C]([C]([C])[C])C2([C])[C][C][C]=[C][C]12;175.1111:[C]1[C][C]2[C][C]([C][C]C2([C])C([C])=[C]1)[O];186.1367:[C]1[C][C]([C])C([C])([C])C=2[C][C][C]([C])[C]C12;201.1648:[C]1[C][C][C]([C])C=2[C][C]C3([C])[C][C][C][C]3C12;217.158:[C]1[C][C]2[C][C]([C][C]C2([C])C([C][C])=[C]1)O[C][C];230.1644:[C]1[C][C]2[C][C]([C][C]C2([C])C=3[C][C][C]([C])[C]C13)[O];255.2105:[C]1[C][C]2[C][C][C][C]C2([C])C=3[C][C]C4([C])[C][C][C][C]4C13;257.1874:[C]1[C][C]2[C][C]([C][C]C2([C])C=3[C][C][C]([C])[C]([C][C])C13)[O];257.2285:[C]1[C][C]2[C][C][C][C]C2([C])C=3[C][C]C4([C])[C][C][C][C]4C13;272.2071:[C]1[C][C]2[C][C]([C][C]C2([C])C=3[C][C]C4([C])[C][C][C][C]4C13)[O];369.268:[C][C][C][C][C]1[C][C][C]2C=3[C][C][C]4[C][C]([C][C]C4([C])C3[C][C]C12[C])OC([C])=O;411.3598:[C]([C][C][C]([C])[C]1[C][C][C]2C=3[C][C][C]4[C][C]([C][C]C4([C])C3[C][C]C12[C])O[C][C])[C]([C])[C];412.3626:[C]([C][C][C]([C])[C]1[C][C][C]2C=3[C][C][C]4[C][C]([C][C]C4([C])C3[C][C]C12[C])O[C][C])[C]([C])[C];413.375:[C]([C][C][C]([C])[C]1[C][C][C]2C=3[C][C][C]4[C][C]([C][C]C4([C])C3[C][C]C12[C])O[C][C])[C]([C])[C];414.3731:[C]([C][C][C]([C])[C]1[C][C][C]2C=3[C][C][C]4[C][C]([C][C]C4([C])C3[C][C]C12[C])O[C][C])[C]([C])[C] 428.365430776 CNP0018293 C29H48O2 41.0391:[C3H6-H]+;55.054:[C4H8-H]+;57.0698:[C4H9]+;69.0702:[C5H10-H]+;71.0852:[C5H11]+;79.0549:[C6H9-2H]+;81.0696:[C6H9]+;82.0725:[C6H9]+H+;83.0856:[C6H11]+;85.0665:[C5H8O]+H+;85.1014:[C6H13]+;93.0696:[C7H11-2H]+;95.0855:[C7H11]+;96.089:[C7H14-2H]+;97.0643:[C6H10O-H]+;97.1011:[C7H14-H]+;101.0591:[C5H8O2]+H+;105.0698:[C8H10-H]+;107.085:[C8H13-2H]+;109.0642:[C7H11O-2H]+;109.1007:[C8H13]+;111.0799:[C7H11O]+;111.1176:[C8H15]+;113.0593:[C6H10O2-H]+;115.0755:[C6H10O2]+H+;119.0851:[C9H12-H]+;121.0996:[C9H15-2H]+;123.0801:[C8H13O-2H]+;123.1169:[C9H15]+;125.0602:[C7H11O2-2H]+;125.0957:[C8H13O]+;125.1303:[C9H18-H]+;126.0621:[C7H11O2-H]+;131.0854:[C10H13-2H]+;133.1006:[C10H13]+;135.1172:[C10H13+H]+H+;136.12:[C10H17-H]+;137.1337:[C10H17]+;145.1001:[C11H15-2H]+;147.1168:[C11H15]+;149.1331:[C11H15+H]+H+;159.1165:[C12H17-2H]+;161.0962:[C11H15O-2H]+;163.1108:[C11H15O]+;163.1471:[C12H17+H]+H+;173.1319:[C13H19-2H]+;175.1111:[C12H17O-2H]+;186.1367:[C14H20-2H]+;201.1648:[C15H21]+;217.158:[C15H22O-H]+;230.1644:[C16H23O-H]+;255.2105:[C19H28-H]+;257.1874:[C18H27O-2H]+;257.2285:[C19H28]+H+;272.2071:[C19H28O]+;369.268:[C25H38O2-H]+;411.3598:[C29H48O-H]+;412.3626:[C29H48O]+;413.375:[C29H48O]+H+;414.3731:[C29H48O+H]+H+ UHFFFAOYSA VDLGFFVBSBOWKP 726.4734573260911 41.0391_122.8;55.054_129.0;57.0698_139.4;69.0702_160.3;71.0852_164.4;79.0549_174.8;81.0696_874.1;82.0725_83.3;83.0856_104.1;85.0665_87.4;85.1014_228.9;93.0696_541.1;95.0855_999.0;96.089_91.6;97.0643_181.1;97.1011_333.0;101.0591_147.8;105.0698_707.6;107.085_582.8;109.0642_95.7;109.1007_603.6;111.0799_141.5;111.1176_291.4;113.0593_89.5;115.0755_137.4;119.0851_160.3;121.0996_416.2;123.0801_135.3;123.1169_291.4;125.0602_124.9;125.0957_228.9;125.1303_131.1;126.0621_83.3;131.0854_228.9;133.1006_374.6;135.1172_312.2;136.12_145.7;137.1337_102.0;145.1001_374.6;147.1168_333.0;149.1331_270.6;159.1165_478.7;161.0962_116.5;163.1108_249.7;163.1471_208.1;173.1319_228.9;175.1111_457.9;186.1367_91.6;201.1648_118.6;217.158_95.7;230.1644_89.5;255.2105_99.9;257.1874_133.2;257.2285_93.7;272.2071_85.3;369.268_93.7;411.3598_520.3;412.3626_145.7;413.375_312.2;414.3731_102.0 60 93 1833 1833_CNP0018293 0.7547973824047026 0.7312649518916396 InChI=1S/C29H48O2/c1-25(2,31)16-9-8-10-20-13-18-29(7)22-11-12-23-26(3,4)24(30)15-17-27(23,5)21(22)14-19-28(20,29)6/h9,16,20,23-24,30-31H,8,10-15,17-19H2,1-7H3 696.0;696.0;896.0;808.0;1144.0;908.0;708.0;708.0;808.0;348.0;1256.0;908.0;708.0;708.0;796.0;808.0;1492.0;1156.0;1244.0;1044.0;1044.0;1144.0;1492.0;1156.0;1244.0;1044.0;796.0;1144.0;1492.0;1156.0;1056.0;1044.0;1244.0;1044.0;1044.0;1244.0;1044.0;1156.0;1244.0;1256.0;1044.0;1592.0;1156.0;1244.0;1044.0;1144.0;1244.0;720.0;920.0;360.0;460.0 2 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428.365430776 CNP0120414 C29H48O2 41.0391:[C3H4]+H+;55.054:[C4H6]+H+;57.0698:[C4H6+2H]+H+;69.0702:[C5H7+H]+H+;71.0852:[C5H9+H]+H+;79.0549:[C6H9-2H]+;81.0696:[C6H9]+;82.0725:[C6H9]+H+;83.0856:[C6H9+H]+H+;85.0665:[C5H9O]+;85.1014:[C6H10+2H]+H+;93.0696:[C7H11-2H]+;95.0855:[C7H11]+;96.089:[C7H11]+H+;97.0643:[C6H10O-H]+;97.1011:[C7H11+H]+H+;105.0698:[C8H10-H]+;107.085:[C8H12-H]+;109.0642:[C7H11O-2H]+;109.1007:[C8H13]+;111.0799:[C7H11O]+;111.1176:[C8H13+H]+H+;119.0851:[C9H12-H]+;121.0996:[C9H14-H]+;123.0801:[C8H13O-2H]+;123.1169:[C9H15]+;125.0957:[C8H14O-H]+;125.1303:[C9H15+H]+H+;133.1006:[C10H14-H]+;135.1172:[C10H16-H]+;136.12:[C10H16]+;137.1337:[C10H17]+;145.1001:[C11H15-2H]+;147.1168:[C11H15]+;149.1331:[C11H17]+;159.1165:[C12H17-2H]+;163.1471:[C12H19]+;173.1319:[C13H18-H]+;175.1111:[C12H17O-2H]+;186.1367:[C14H20-2H]+;201.1648:[C15H21]+;230.1644:[C16H24O-2H]+;255.2105:[C19H28-H]+;257.1874:[C18H27O-2H]+;257.2285:[C19H29]+;272.2071:[C19H29O-H]+;369.268:[C25H39O2-2H]+;393.3476:[C29H44]+H+;395.3671:[C29H44+2H]+H+;411.3598:[C29H46O]+H+;412.3626:[C29H46O+H]+H+ UHFFFAOYSA QLTRPUHJYXGJRN 722.4982305447991 41.0391_122.8;55.054_129.0;57.0698_139.4;69.0702_160.3;71.0852_164.4;79.0549_174.8;81.0696_874.1;82.0725_83.3;83.0856_104.1;85.0665_87.4;85.1014_228.9;93.0696_541.1;95.0855_999.0;96.089_91.6;97.0643_181.1;97.1011_333.0;105.0698_707.6;107.085_582.8;109.0642_95.7;109.1007_603.6;111.0799_141.5;111.1176_291.4;119.0851_160.3;121.0996_416.2;123.0801_135.3;123.1169_291.4;125.0957_228.9;125.1303_131.1;133.1006_374.6;135.1172_312.2;136.12_145.7;137.1337_102.0;145.1001_374.6;147.1168_333.0;149.1331_270.6;159.1165_478.7;163.1471_208.1;173.1319_228.9;175.1111_457.9;186.1367_91.6;201.1648_118.6;230.1644_89.5;255.2105_99.9;257.1874_133.2;257.2285_93.7;272.2071_85.3;369.268_93.7;393.3476_83.3;395.3671_437.1;411.3598_520.3;412.3626_145.7 51 93 1833 1833_CNP0120414 0.9294659022027572 0.7267289677435502 InChI=1S/C29H48O2/c1-19(2)8-7-9-20(3)25-12-13-26-24-11-10-22-18-23(31-21(4)30)14-16-28(22,5)27(24)15-17-29(25,26)6/h11,19-20,22-23,25-27H,7-10,12-18H2,1-6H3 796.0;796.0;348.0;796.0;348.0;1244.0;1044.0;1044.0;1044.0;1439.0;348.0;1244.0;1044.0;896.0;1539.0;796.0;696.0;1492.0;1244.0;1256.0;1044.0;1056.0;1044.0;796.0;696.0;1492.0;1244.0;1256.0;1044.0;1592.0;1056.0;796.0;1492.0;1408.0;1244.0;1144.0;1044.0;1244.0;1044.0;1144.0;1244.0;1256.0;1056.0;1144.0;1244.0;1256.0;1592.0;1044.0;1539.0;1156.0;808.0;1256.0;708.0;708.0;796.0;843.0;743.0;743.0;843.0 2 41.0391:[C]([C])[C];55.054:[C]([C])[C][C];57.0698:[C]([C])([C])[C];69.0702:[C]([C][C])[C][C];71.0852:[C]([C])[C]([C])[C];79.0549:[C]1[C][C][C]([C])[C]1;81.0696:[C]1[C][C][C]([C])[C]1;82.0725:[C]1[C][C][C]([C])[C]1;83.0856:[C]([C])[C]([C])[C][C];85.0665:[C]([C])O[C]([C])[C];85.1014:[C]([C][C])[C]([C])[C];93.0696:[C]1[C][C]C([C])([C])[C]1;95.0855:[C]1[C][C]C([C])([C])[C]1;96.089:[C]([C][C][C][C])[C][C];97.0643:[C][C][C]([C])O[C][C];97.1011:[C]([C][C][C][C])[C][C];101.0591:C([C])(=O)O[C]([C])[C];105.0698:[C]=1[C][C]C([C])([C])[C][C]1;107.085:[C]1[C][C]([C][C])[C]([C])[C]1;109.0642:[C]1[C][C]([C][C][C]1[C])[O];109.1007:[C]1[C][C]([C][C])[C]([C])[C]1;111.0799:[C]1[C][C]([C][C][C]1[C])[O];111.1176:[C]([C][C][C]([C])[C])[C][C];113.0593:[C][C][C]([C])OC([C])=O;115.0755:[C][C][C]([C])OC([C])=O;119.0851:[C]=1[C][C]([C])C([C])([C])[C][C]1;121.0996:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;123.0801:[C]1[C][C]([C][C]([C])[C]1[C])[O];123.1169:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;125.0602:[C][C][C]([C][C])OC([C])=O;125.0957:[C]1[C][C]([C][C]([C])[C]1[C])[O];125.1303:[C]([C][C][C]([C])[C])[C]([C])[C];126.0621:C([C])(=O)O[C]([C])[C][C][C];133.1006:[C]1[C][C]C2([C])[C][C][C][C][C]12;135.1172:[C]([C])[C]([C])[C]1[C][C][C][C]1[C];136.12:[C]([C])[C]([C])[C]1[C][C][C][C]1[C];137.1337:[C]([C])[C]([C])[C]1[C][C][C][C]1[C];145.1001:[C]1[C][C]C2([C])[C][C][C]C(=[C])[C]12;147.1168:[C]1[C][C]C2([C])[C][C][C]C(=[C])[C]12;149.1331:[C]1[C][C]C2([C])[C][C][C]C(=[C])[C]12;159.1165:[C]([C])=C1[C]2[C][C][C]C2([C])[C][C][C]1;161.0962:[C]=1[C][C]2[C][C]([C][C]C2([C])[C][C]1)[O];163.1108:[C]=1[C][C]2[C][C]([C][C]C2([C])[C][C]1)[O];163.1471:[C]([C])=C1[C]2[C][C][C]C2([C])[C][C][C]1;173.1319:[C]1[C][C]([C][C])C2([C])[C][C][C]C(=[C])[C]12;175.1111:[C]=1[C][C]2[C][C]([C][C]C2([C])[C]([C])[C]1)[O];186.1367:[C]=1[C][C]([C])C([C])([C])[C]2[C][C][C]([C])[C]C12;201.1648:[C]=1[C][C][C]([C])[C]2[C][C]C3([C])[C][C][C][C]3C12;217.158:[C]=1[C][C]2[C][C]([C][C]C2([C])[C]([C][C])[C]1)O[C][C];230.1644:[C]=1[C][C]2[C][C]([C][C]C2([C])[C]3[C][C][C]([C])[C]C13)[O];255.2105:[C]=1[C][C]2[C][C][C][C]C2([C])[C]3[C][C]C4([C])[C][C][C][C]4C13;257.1874:[C]=1[C][C]2[C][C]([C][C]C2([C])[C]3[C][C][C]([C])[C]([C][C])C13)[O];257.2285:[C]=1[C][C]2[C][C][C][C]C2([C])[C]3[C][C]C4([C])[C][C][C][C]4C13;272.2071:[C]=1[C][C]2[C][C]([C][C]C2([C])[C]3[C][C]C4([C])[C][C][C][C]4C13)[O];369.268:[C][C][C][C][C]1[C][C][C]2C3=[C][C][C]4[C][C]([C][C]C4([C])[C]3[C][C]C12[C])OC([C])=O;411.3598:[C]([C][C][C]([C])[C]1[C][C][C]2C3=[C][C][C]4[C][C]([C][C]C4([C])[C]3[C][C]C12[C])O[C][C])[C]([C])[C];412.3626:[C]([C][C][C]([C])[C]1[C][C][C]2C3=[C][C][C]4[C][C]([C][C]C4([C])[C]3[C][C]C12[C])O[C][C])[C]([C])[C];413.375:[C]([C][C][C]([C])[C]1[C][C][C]2C3=[C][C][C]4[C][C]([C][C]C4([C])[C]3[C][C]C12[C])O[C][C])[C]([C])[C];414.3731:[C]([C][C][C]([C])[C]1[C][C][C]2C3=[C][C][C]4[C][C]([C][C]C4([C])[C]3[C][C]C12[C])O[C][C])[C]([C])[C] 428.365430776 CNP0221235 C29H48O2 41.0391:[C3H6-H]+;55.054:[C4H8-H]+;57.0698:[C4H9]+;69.0702:[C5H10-H]+;71.0852:[C5H11]+;79.0549:[C6H9-2H]+;81.0696:[C6H9]+;82.0725:[C6H9]+H+;83.0856:[C6H11]+;85.0665:[C5H8O]+H+;85.1014:[C6H13]+;93.0696:[C7H11-2H]+;95.0855:[C7H11]+;96.089:[C7H14-2H]+;97.0643:[C6H10O-H]+;97.1011:[C7H14-H]+;101.0591:[C5H8O2]+H+;105.0698:[C8H10-H]+;107.085:[C8H13-2H]+;109.0642:[C7H11O-2H]+;109.1007:[C8H13]+;111.0799:[C7H11O]+;111.1176:[C8H15]+;113.0593:[C6H10O2-H]+;115.0755:[C6H10O2]+H+;119.0851:[C9H12-H]+;121.0996:[C9H15-2H]+;123.0801:[C8H13O-2H]+;123.1169:[C9H15]+;125.0602:[C7H11O2-2H]+;125.0957:[C8H13O]+;125.1303:[C9H18-H]+;126.0621:[C7H11O2-H]+;133.1006:[C10H14-H]+;135.1172:[C10H17-2H]+;136.12:[C10H17-H]+;137.1337:[C10H17]+;145.1001:[C11H15-2H]+;147.1168:[C11H15]+;149.1331:[C11H15+H]+H+;159.1165:[C12H17-2H]+;161.0962:[C11H15O-2H]+;163.1108:[C11H15O]+;163.1471:[C12H17+H]+H+;173.1319:[C13H19-2H]+;175.1111:[C12H17O-2H]+;186.1367:[C14H20-2H]+;201.1648:[C15H21]+;217.158:[C15H22O-H]+;230.1644:[C16H23O-H]+;255.2105:[C19H28-H]+;257.1874:[C18H27O-2H]+;257.2285:[C19H28]+H+;272.2071:[C19H28O]+;369.268:[C25H38O2-H]+;411.3598:[C29H48O-H]+;412.3626:[C29H48O]+;413.375:[C29H48O]+H+;414.3731:[C29H48O+H]+H+ UHFFFAOYSA BHZSLZOJNSDNOI 718.0166257416477 41.0391_122.8;55.054_129.0;57.0698_139.4;69.0702_160.3;71.0852_164.4;79.0549_174.8;81.0696_874.1;82.0725_83.3;83.0856_104.1;85.0665_87.4;85.1014_228.9;93.0696_541.1;95.0855_999.0;96.089_91.6;97.0643_181.1;97.1011_333.0;101.0591_147.8;105.0698_707.6;107.085_582.8;109.0642_95.7;109.1007_603.6;111.0799_141.5;111.1176_291.4;113.0593_89.5;115.0755_137.4;119.0851_160.3;121.0996_416.2;123.0801_135.3;123.1169_291.4;125.0602_124.9;125.0957_228.9;125.1303_131.1;126.0621_83.3;133.1006_374.6;135.1172_312.2;136.12_145.7;137.1337_102.0;145.1001_374.6;147.1168_333.0;149.1331_270.6;159.1165_478.7;161.0962_116.5;163.1108_249.7;163.1471_208.1;173.1319_228.9;175.1111_457.9;186.1367_91.6;201.1648_118.6;217.158_95.7;230.1644_89.5;255.2105_99.9;257.1874_133.2;257.2285_93.7;272.2071_85.3;369.268_93.7;411.3598_520.3;412.3626_145.7;413.375_312.2;414.3731_102.0 59 93 1833 1833_CNP0221235 0.7621557577017959 0.7267289677435502 InChI=1S/C29H48O2/c1-19(2)8-7-9-20(3)24-15-17-29(6)25(24)12-13-26-27(29)11-10-22-18-23(31-21(4)30)14-16-28(22,26)5/h11,19-20,22-26H,7-10,12-18H2,1-6H3 796.0;796.0;348.0;796.0;348.0;1244.0;1044.0;1044.0;1044.0;1439.0;348.0;1244.0;1044.0;896.0;1539.0;796.0;696.0;1492.0;1244.0;1256.0;1044.0;1056.0;1044.0;796.0;696.0;1492.0;1244.0;1256.0;1044.0;1592.0;1056.0;796.0;1492.0;1408.0;1244.0;1144.0;1044.0;1244.0;1044.0;1144.0;1244.0;1256.0;1056.0;1144.0;1244.0;1256.0;1592.0;1044.0;1539.0;1156.0;808.0;1256.0;708.0;708.0;796.0;843.0;743.0;743.0;843.0 2 41.0391:[C]([C])[C];55.054:[C]([C])[C][C];57.0698:[C]([C])([C])[C];69.0702:[C]([C][C])[C][C];71.0852:[C]([C])[C]([C])[C];79.0549:[C]1[C][C][C][C]1[C];81.0696:[C]1[C][C][C][C]1[C];82.0725:[C]1[C][C][C][C]1[C];83.0856:[C]([C])[C]([C])[C][C];85.0665:[C]([C])O[C]([C])[C];85.1014:[C]([C][C])[C]([C])[C];93.0696:[C]1[C][C][C]([C])[C]1[C];95.0855:[C]1[C][C][C]([C])[C]1[C];96.089:[C]([C][C][C][C])[C][C];97.0643:[C][C][C]([C])O[C][C];97.1011:[C]([C][C][C][C])[C][C];101.0591:C([C])(=O)O[C]([C])[C];105.0698:[C]=1[C][C]C([C])([C])[C][C]1;107.085:[C]1[C][C]([C][C])[C][C]1[C];109.0642:[C]1[C][C]([C][C][C]1[C])[O];109.1007:[C]1[C][C]([C][C])[C][C]1[C];111.0799:[C]1[C][C]([C][C][C]1[C])[O];111.1176:[C]([C][C][C]([C])[C])[C][C];113.0593:[C][C][C]([C])OC([C])=O;115.0755:[C][C][C]([C])OC([C])=O;119.0851:[C]=1[C][C]([C])C([C])([C])[C][C]1;121.0996:[C]1[C][C]([C]([C])[C])[C][C]1[C];123.0801:[C]1[C][C]([C][C]([C])[C]1[C])[O];123.1169:[C]1[C][C]([C]([C])[C])[C][C]1[C];125.0602:[C][C][C]([C][C])OC([C])=O;125.0957:[C]1[C][C]([C][C]([C])[C]1[C])[O];125.1303:[C]([C][C][C]([C])[C])[C]([C])[C];126.0621:C([C])(=O)O[C]([C])[C][C][C];133.1006:[C]1[C][C]2[C][C][C]C2([C])[C][C]1;135.1172:[C]([C])[C]([C])[C]1[C][C][C]([C])[C]1;136.12:[C]([C])[C]([C])[C]1[C][C][C]([C])[C]1;137.1337:[C]([C])[C]([C])[C]1[C][C][C]([C])[C]1;145.1001:[C]1[C][C]2[C][C][C]C2([C])C(=[C])[C]1;147.1168:[C]1[C][C]2[C][C][C]C2([C])C(=[C])[C]1;149.1331:[C]1[C][C]2[C][C][C]C2([C])C(=[C])[C]1;159.1165:[C]([C])=C1[C][C][C][C]2[C][C][C]C21[C];161.0962:[C]=1[C][C]2[C][C]([C][C]C2([C])[C][C]1)[O];163.1108:[C]=1[C][C]2[C][C]([C][C]C2([C])[C][C]1)[O];163.1471:[C]([C])=C1[C][C][C][C]2[C][C][C]C21[C];173.1319:[C]1[C][C]2[C]([C][C]C2([C])C(=[C])[C]1)[C][C];175.1111:[C]=1[C][C]2[C][C]([C][C]C2([C])[C]([C])[C]1)[O];186.1367:[C]=1[C][C]([C])C([C])([C])[C]2[C][C][C][C]([C])C12;201.1648:[C]=1[C][C][C]([C])[C]2[C][C][C]3[C][C][C]C3([C])C12;217.158:[C]=1[C][C]2[C][C]([C][C]C2([C])[C]([C][C])[C]1)O[C][C];230.1644:[C]=1[C][C]2[C][C]([C][C]C2([C])[C]3[C][C][C][C]([C])C13)[O];255.2105:[C]=1[C][C]2[C][C][C][C]C2([C])[C]3[C][C][C]4[C][C][C]C4([C])C13;257.1874:[C]=1[C][C]2[C][C]([C][C]C2([C])[C]3[C][C][C]C([C])([C][C])C13)[O];257.2285:[C]=1[C][C]2[C][C][C][C]C2([C])[C]3[C][C][C]4[C][C][C]C4([C])C13;272.2071:[C]=1[C][C]2[C][C]([C][C]C2([C])[C]3[C][C][C]4[C][C][C]C4([C])C13)[O];369.268:[C][C][C][C][C]1[C][C]C2([C])[C]1[C][C][C]3C2=[C][C][C]4[C][C]([C][C]C43[C])OC([C])=O;411.3598:[C]([C][C][C]([C])[C]1[C][C]C2([C])[C]1[C][C][C]3C2=[C][C][C]4[C][C]([C][C]C43[C])O[C][C])[C]([C])[C];412.3626:[C]([C][C][C]([C])[C]1[C][C]C2([C])[C]1[C][C][C]3C2=[C][C][C]4[C][C]([C][C]C43[C])O[C][C])[C]([C])[C];413.375:[C]([C][C][C]([C])[C]1[C][C]C2([C])[C]1[C][C][C]3C2=[C][C][C]4[C][C]([C][C]C43[C])O[C][C])[C]([C])[C];414.3731:[C]([C][C][C]([C])[C]1[C][C]C2([C])[C]1[C][C][C]3C2=[C][C][C]4[C][C]([C][C]C43[C])O[C][C])[C]([C])[C] 428.365430776 CNP0252989 C29H48O2 41.0391:[C3H6-H]+;55.054:[C4H8-H]+;57.0698:[C4H9]+;69.0702:[C5H10-H]+;71.0852:[C5H11]+;79.0549:[C6H9-2H]+;81.0696:[C6H9]+;82.0725:[C6H9]+H+;83.0856:[C6H11]+;85.0665:[C5H8O]+H+;85.1014:[C6H13]+;93.0696:[C7H11-2H]+;95.0855:[C7H11]+;96.089:[C7H14-2H]+;97.0643:[C6H10O-H]+;97.1011:[C7H14-H]+;101.0591:[C5H8O2]+H+;105.0698:[C8H10-H]+;107.085:[C8H13-2H]+;109.0642:[C7H11O-2H]+;109.1007:[C8H13]+;111.0799:[C7H11O]+;111.1176:[C8H15]+;113.0593:[C6H10O2-H]+;115.0755:[C6H10O2]+H+;119.0851:[C9H12-H]+;121.0996:[C9H15-2H]+;123.0801:[C8H13O-2H]+;123.1169:[C9H15]+;125.0602:[C7H11O2-2H]+;125.0957:[C8H13O]+;125.1303:[C9H18-H]+;126.0621:[C7H11O2-H]+;133.1006:[C10H14-H]+;135.1172:[C10H17-2H]+;136.12:[C10H17-H]+;137.1337:[C10H17]+;145.1001:[C11H15-2H]+;147.1168:[C11H15]+;149.1331:[C11H15+H]+H+;159.1165:[C12H17-2H]+;161.0962:[C11H15O-2H]+;163.1108:[C11H15O]+;163.1471:[C12H17+H]+H+;173.1319:[C13H19-2H]+;175.1111:[C12H17O-2H]+;186.1367:[C14H20-2H]+;201.1648:[C15H21]+;217.158:[C15H22O-H]+;230.1644:[C16H23O-H]+;255.2105:[C19H28-H]+;257.1874:[C18H27O-2H]+;257.2285:[C19H28]+H+;272.2071:[C19H28O]+;369.268:[C25H38O2-H]+;411.3598:[C29H48O-H]+;412.3626:[C29H48O]+;413.375:[C29H48O]+H+;414.3731:[C29H48O+H]+H+ UHFFFAOYSA QEVDPJBKSWMCML 718.0166257416477 41.0391_122.8;55.054_129.0;57.0698_139.4;69.0702_160.3;71.0852_164.4;79.0549_174.8;81.0696_874.1;82.0725_83.3;83.0856_104.1;85.0665_87.4;85.1014_228.9;93.0696_541.1;95.0855_999.0;96.089_91.6;97.0643_181.1;97.1011_333.0;101.0591_147.8;105.0698_707.6;107.085_582.8;109.0642_95.7;109.1007_603.6;111.0799_141.5;111.1176_291.4;113.0593_89.5;115.0755_137.4;119.0851_160.3;121.0996_416.2;123.0801_135.3;123.1169_291.4;125.0602_124.9;125.0957_228.9;125.1303_131.1;126.0621_83.3;133.1006_374.6;135.1172_312.2;136.12_145.7;137.1337_102.0;145.1001_374.6;147.1168_333.0;149.1331_270.6;159.1165_478.7;161.0962_116.5;163.1108_249.7;163.1471_208.1;173.1319_228.9;175.1111_457.9;186.1367_91.6;201.1648_118.6;217.158_95.7;230.1644_89.5;255.2105_99.9;257.1874_133.2;257.2285_93.7;272.2071_85.3;369.268_93.7;411.3598_520.3;412.3626_145.7;413.375_312.2;414.3731_102.0 59 93 1833 1833_CNP0252989 0.7621557577017959 0.725854382642346 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428.365430776 CNP0343651 C29H48O2 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428.365430776 CNP0284546 C29H48O2 41.0391:[C3H5]+;55.054:[C4H6]+H+;57.0698:[C4H6+2H]+H+;69.0702:[C5H8]+H+;71.0852:[C5H8+2H]+H+;79.0549:[C6H8-H]+;81.0696:[C6H10-H]+;82.0725:[C6H10]+;83.0856:[C6H10]+H+;85.0665:[C5H10O-H]+;85.1014:[C6H10+2H]+H+;93.0696:[C7H10-H]+;95.0855:[C7H10]+H+;96.089:[C7H11]+H+;97.0643:[C6H9O]+;97.1011:[C7H12]+H+;105.0698:[C8H10-H]+;107.0494:[C7H9O-2H]+;107.085:[C8H10]+H+;109.0642:[C7H9O]+;109.1007:[C8H10+2H]+H+;111.0799:[C7H11O]+;111.1176:[C8H14]+H+;119.0851:[C9H12-H]+;121.064:[C8H11O-2H]+;121.0996:[C9H12]+H+;123.0801:[C8H12O-H]+;123.1169:[C9H14]+H+;125.0957:[C8H12O]+H+;125.1303:[C9H14+2H]+H+;133.1006:[C10H14-H]+;135.0817:[C9H13O-2H]+;135.1172:[C10H14]+H+;136.12:[C10H16]+;137.1337:[C10H16]+H+;149.0965:[C10H15O-2H]+;149.1331:[C11H18-H]+;163.1108:[C11H17O-2H]+;173.1319:[C13H18-H]+;175.1111:[C12H17O-2H]+;186.1367:[C14H20-2H]+;201.1648:[C15H22-H]+;217.158:[C15H23O-2H]+;230.1644:[C16H24O-2H]+;255.2105:[C19H28-H]+;257.1874:[C18H27O-2H]+;257.2285:[C19H28]+H+;272.2071:[C19H29O-H]+;369.268:[C25H39O2-2H]+;393.3476:[C29H44]+H+;395.3671:[C29H44+2H]+H+;411.3598:[C29H46O]+H+;412.3626:[C29H46O+H]+H+ UHFFFAOYSA QMYGTTSPVRKRJP 715.7843834217647 41.0391_122.8;55.054_129.0;57.0698_139.4;69.0702_160.3;71.0852_164.4;79.0549_174.8;81.0696_874.1;82.0725_83.3;83.0856_104.1;85.0665_87.4;85.1014_228.9;93.0696_541.1;95.0855_999.0;96.089_91.6;97.0643_181.1;97.1011_333.0;105.0698_707.6;107.0494_291.4;107.085_582.8;109.0642_95.7;109.1007_603.6;111.0799_141.5;111.1176_291.4;119.0851_160.3;121.064_179.0;121.0996_416.2;123.0801_135.3;123.1169_291.4;125.0957_228.9;125.1303_131.1;133.1006_374.6;135.0817_249.7;135.1172_312.2;136.12_145.7;137.1337_102.0;149.0965_204.0;149.1331_270.6;163.1108_249.7;173.1319_228.9;175.1111_457.9;186.1367_91.6;201.1648_118.6;217.158_95.7;230.1644_89.5;255.2105_99.9;257.1874_133.2;257.2285_93.7;272.2071_85.3;369.268_93.7;393.3476_83.3;395.3671_437.1;411.3598_520.3;412.3626_145.7 53 93 1833 1833_CNP0284546 0.7683486523387016 0.7209633565612485 InChI=1S/C29H48O2/c1-19(9-8-15-26(3,4)31)21-12-17-29(7)24-11-10-22-20(2)25(30)14-16-27(22,5)23(24)13-18-28(21,29)6/h8,15,19-22,25,30-31H,9-14,16-18H2,1-7H3 696.0;960.0;1060.0;696.0;896.0;908.0;708.0;708.0;808.0;348.0;1144.0;1244.0;1044.0;1044.0;1592.0;1144.0;1492.0;908.0;1244.0;708.0;796.0;808.0;1492.0;1156.0;1244.0;1044.0;796.0;1144.0;1492.0;1156.0;1056.0;1044.0;1244.0;1044.0;1144.0;1156.0;1244.0;1044.0;1044.0;1156.0;1244.0;1256.0;1244.0;1592.0;1156.0;1244.0;1044.0;1144.0;720.0;920.0;360.0;460.0 2 41.0391:[C][C]=[C];55.054:[C]([C])[C][C];57.0698:[C]([C])[C][C];69.0702:[C]([C]=[C])[C][C];71.0852:[C]([C]=[C])[C][C];79.0549:[C][C]=[C][C]([C])[C];81.0696:[C][C]=[C][C]([C])[C];82.0725:[C][C]=[C][C]([C])[C];83.0856:[C][C]=[C][C]([C])[C];85.0665:[C](=[C])C([C])([C])[O];85.1014:[C][C][C][C]([C])[C];93.0696:[C]1[C][C][C]([C])[C]1[C];95.0855:[C]1[C][C][C]([C])[C]1[C];96.089:[C]1[C][C][C]([C])[C]1[C];97.0643:[C][C][C]([C]([C])[C])[O];97.1011:[C]1[C][C][C]([C])[C]1[C];105.0698:[C]1[C][C]C([C])([C])[C]=[C]1;107.085:[C]([C]=[C][C]([C])[C])[C][C];109.0642:[C]1[C][C]([C][C][C]1[C])[O];109.1007:[C]([C]=[C][C]([C])[C])[C][C];111.0799:[C]([C]=[C]C([C])([C])[O])[C];111.1176:[C]([C]=[C][C]([C])[C])[C][C];119.0851:[C]1[C][C]=C([C])[C]([C])[C]1[C];121.0996:[C]1[C][C][C]([C])[C]([C])[C]1[C];123.0801:[C]([C]=[C]C([C])([C])[O])[C][C];123.1169:[C]1[C][C]([C][C])[C]([C])[C]1[C];125.0957:[C]1[C][C]([C]([C])[C][C]1[C])[O];125.1303:[C]1[C][C]([C][C])[C]([C])[C]1[C];133.1006:[C]1[C][C]C([C])([C])C([C][C])=[C]1;135.1172:[C]([C]=[C][C]([C])[C])[C]([C])[C][C];136.12:[C]([C]=[C][C]([C])[C])[C]([C])[C][C];137.1337:[C]1[C][C]([C]([C])[C])[C]([C])[C]1[C];145.1001:[C]1[C][C]C2([C])[C][C][C]=[C]C12[C];147.1168:[C]1[C][C]C2([C])[C][C][C]=[C]C12[C];149.1331:[C]1[C][C]C2([C])[C][C][C]=[C]C12[C];159.1165:[C]1[C][C]2[C]([C])[C][C][C]C2([C])[C]=[C]1;161.0962:[C]1[C][C]2[C][C]([C][C]C2([C])[C]=[C]1)[O];163.1108:[C]1[C][C]2[C][C]([C][C]C2([C])[C]=[C]1)[O];163.1471:[C]([C]=[C])[C]([C])[C]1[C][C][C]([C])[C]1[C];173.1319:[C]1[C][C]2[C]([C])[C][C][C]C2([C])C([C])=[C]1;175.1111:[C]1[C][C]2[C][C]([C][C]C2([C])C([C])=[C]1)[O];186.1367:[C]1[C][C]2[C]([C])[C][C][C]C2([C])C([C][C])=[C]1;201.1648:[C]1[C][C]([C]([C])[C])C2([C])[C][C][C]=C([C])C12[C];230.1644:[C]1[C][C]([C]([C])[C]C1([C])C=2[C][C][C]([C])[C]([C])[C]2)[O];255.2105:[C]1[C][C]2[C]([C])[C][C][C]C2([C])C=3[C][C][C]([C])C([C])([C])C13;257.1874:[C]([C]=[C]C([C])([C])[O])[C][C]1[C][C]C2([C])[C]=[C][C][C]C12[C];257.2285:[C]1[C][C][C]([C])C=2[C][C]C3([C])[C]([C][C]C3([C])C12)[C]([C])[C];272.2071:[C]1[C][C]2[C][C]([C][C]C2([C])C=3[C][C][C]([C])C([C])([C][C])C13)[O];393.3476:[C]([C]=[C][C]([C])[C])[C]([C])[C]1[C][C]C2([C])C=3[C][C][C]4[C]([C])[C][C][C]C4([C])C3[C][C]C12[C];395.3671:[C]([C]=[C][C]([C])[C])[C]([C])[C]1[C][C]C2([C])C=3[C][C][C]4[C]([C])[C][C][C]C4([C])C3[C][C]C12[C];411.3598:[C]([C]=[C]C([C])([C])[O])[C]([C])[C]1[C][C]C2([C])C=3[C][C][C]4[C]([C])[C][C][C]C4([C])C3[C][C]C12[C];412.3626:[C]([C]=[C]C([C])([C])[O])[C]([C])[C]1[C][C]C2([C])C=3[C][C][C]4[C]([C])[C][C][C]C4([C])C3[C][C]C12[C] 428.365430776 CNP0265940 C29H48O2 41.0391:[C3H4]+H+;55.054:[C4H7]+;57.0698:[C4H7+H]+H+;69.0702:[C5H8]+H+;71.0852:[C5H8+2H]+H+;79.0549:[C6H9-2H]+;81.0696:[C6H9]+;82.0725:[C6H9]+H+;83.0856:[C6H9+H]+H+;85.0665:[C5H9O]+;85.1014:[C6H11+H]+H+;93.0696:[C7H11-2H]+;95.0855:[C7H11]+;96.089:[C7H11]+H+;97.0643:[C6H11O-2H]+;97.1011:[C7H11+H]+H+;105.0698:[C8H10-H]+;107.085:[C8H13-2H]+;109.0642:[C7H11O-2H]+;109.1007:[C8H13]+;111.0799:[C7H12O-H]+;111.1176:[C8H13+H]+H+;119.0851:[C9H12-H]+;121.0996:[C9H14-H]+;123.0801:[C8H13O-2H]+;123.1169:[C9H15]+;125.0957:[C8H14O-H]+;125.1303:[C9H15+H]+H+;133.1006:[C10H14-H]+;135.1172:[C10H16-H]+;136.12:[C10H16]+;137.1337:[C10H17]+;145.1001:[C11H15-2H]+;147.1168:[C11H15]+;149.1331:[C11H15+H]+H+;159.1165:[C12H16-H]+;161.0962:[C11H15O-2H]+;163.1108:[C11H15O]+;163.1471:[C12H19]+;173.1319:[C13H18-H]+;175.1111:[C12H17O-2H]+;186.1367:[C14H20-2H]+;201.1648:[C15H23-2H]+;230.1644:[C16H24O-2H]+;255.2105:[C19H28-H]+;257.1874:[C18H27O-2H]+;257.2285:[C19H29]+;272.2071:[C19H29O-H]+;393.3476:[C29H44]+H+;395.3671:[C29H44+2H]+H+;411.3598:[C29H46O]+H+;412.3626:[C29H46O+H]+H+ UHFFFAOYSA ACCZZGPPSBIAAQ 712.3201352063819 41.0391_122.8;55.054_129.0;57.0698_139.4;69.0702_160.3;71.0852_164.4;79.0549_174.8;81.0696_874.1;82.0725_83.3;83.0856_104.1;85.0665_87.4;85.1014_228.9;93.0696_541.1;95.0855_999.0;96.089_91.6;97.0643_181.1;97.1011_333.0;105.0698_707.6;107.085_582.8;109.0642_95.7;109.1007_603.6;111.0799_141.5;111.1176_291.4;119.0851_160.3;121.0996_416.2;123.0801_135.3;123.1169_291.4;125.0957_228.9;125.1303_131.1;133.1006_374.6;135.1172_312.2;136.12_145.7;137.1337_102.0;145.1001_374.6;147.1168_333.0;149.1331_270.6;159.1165_478.7;161.0962_116.5;163.1108_249.7;163.1471_208.1;173.1319_228.9;175.1111_457.9;186.1367_91.6;201.1648_118.6;230.1644_89.5;255.2105_99.9;257.1874_133.2;257.2285_93.7;272.2071_85.3;393.3476_83.3;395.3671_437.1;411.3598_520.3;412.3626_145.7 52 93 1833 1833_CNP0265940 0.9252053726520333 0.7186461839957978 InChI=1S/C29H48O2/c1-19(10-13-24(2,3)31)20-11-14-27(7)22-9-8-21-25(4,5)23(30)12-15-28(21)18-29(22,28)17-16-26(20,27)6/h10,13,19-23,30-31H,8-9,11-12,14-18H2,1-7H3 708.0;696.0;896.0;808.0;1144.0;1244.0;1044.0;1044.0;1056.0;348.0;1256.0;908.0;708.0;708.0;796.0;808.0;1492.0;1156.0;1244.0;1044.0;1044.0;1144.0;1492.0;1156.0;1244.0;1044.0;796.0;1144.0;1492.0;1156.0;1056.0;1044.0;1244.0;1492.0;1044.0;1492.0;1044.0;1156.0;1244.0;1256.0;1156.0;1592.0;1156.0;1244.0;1044.0;1144.0;1244.0;720.0;920.0;360.0;460.0 2 41.0391:[C]([C])[C];55.054:[C]=[C][C][C];57.0698:[C]=[C][C][C];69.0702:[C](=[C])[C]([C])[C];71.0852:[C][C][C][C][C];79.0549:[C]=[C][C]([C])[C][C];81.0696:[C]=[C][C]([C])[C][C];82.0725:[C]=[C][C]([C])[C][C];83.0856:[C][C][C][C]([C])[C];85.0665:[C](=[C])C([C])([C])[O];85.1014:[C][C][C][C]([C])[C];93.0696:[C](=[C][C][C])[C]([C])[C];95.0855:[C](=[C][C][C])[C]([C])[C];96.089:[C](=[C][C][C])[C]([C])[C];97.0643:[C](=[C][C])C([C])([C])[O];97.1011:[C](=[C][C][C])[C]([C])[C];105.0698:[C]1[C][C]C2([C])[C][C]2[C]1;107.085:[C](=[C][C]([C])[C])[C]([C])[C];109.0642:[C](=[C][C][C])C([C])([C])[O];109.1007:[C]1[C][C]C([C])([C])[C]1[C];111.0799:[C](=[C][C][C])C([C])([C])[O];111.1176:[C]1[C][C]C([C])([C])[C]1[C];119.0851:[C]1[C][C]C2([C][C])[C][C]2[C]1;121.0996:[C](=[C][C]([C])[C][C])[C]([C])[C];123.0801:[C](=[C][C][C][C])C([C])([C])[O];123.1169:[C]1[C][C]([C][C])[C]([C])[C]1[C];125.0957:[C](=[C][C]([C])[C])C([C])([C])[O];125.1303:[C]1[C][C]([C][C])[C]([C])[C]1[C];133.1006:[C]1[C][C]C2([C])[C]C2([C][C])[C]1;135.1172:[C](=[C][C]([C])[C][C][C])[C]([C])[C];136.12:[C](=[C][C]([C])[C][C][C])[C]([C])[C];137.1337:[C]1[C][C]([C][C])C([C])([C])[C]1[C];147.1168:[C]=[C][C]([C])[C]1[C][C][C]([C])[C]1[C];149.0965:[C]1[C][C]C2([C][C][C][O])[C][C]2[C]1;149.1331:[C]=[C][C]([C])[C]1[C][C][C]([C])[C]1[C];163.1108:[C]1[C][C](C([C])([C])[C]C12[C][C]2[C])[O];163.1471:[C]=[C][C]([C])[C]1[C][C][C]([C])C1([C])[C];173.1319:[C]1[C][C]2C([C])([C])[C][C][C]C32[C][C]3[C]1;175.1111:[C]1[C][C]2[C]([C])[C]([C][C]C32[C][C]3[C]1)[O];186.1367:[C]1[C][C]2C([C])([C])[C][C][C]C32[C]C3([C])[C]1;201.1648:[C]1[C][C]2C([C])([C])[C][C][C]C32[C]C3([C][C])[C]1;230.1644:[C]1[C][C]C2([C][C][C][O])[C]C32[C][C][C]([C])[C]([C])[C]13;255.2105:[C]1[C][C]2C([C])([C])[C][C][C]C32[C]C43[C][C][C]([C])[C]([C])[C]14;257.1874:[C]1[C][C]2[C]([C])[C]([C][C]C32[C]C43[C][C][C]([C])[C]([C])[C]14)[O];257.2285:[C]1[C][C]([C]([C])[C])[C]2[C]C32[C][C]C4([C])[C][C][C]C4([C])[C]13;272.2071:[C]1[C][C]C2([C][C][C][O])[C]C32[C][C]C4([C])[C][C][C]C4([C])[C]13;369.268:[C]1[C][C]C2([C][C][C][O])[C]C32[C][C]C4([C])[C]([C][C]C4([C])[C]13)[C][C]=[C]C([C])([C])[O];393.3476:[C]1[C][C]2C([C])([C])[C][C][C]C32[C]C43[C][C]C5([C])[C]([C][C]C5([C])[C]14)[C]([C])[C]=[C][C]([C])[C];395.3671:[C]1[C][C]2C([C])([C])[C][C][C]C32[C]C43[C][C]C5([C])[C]([C][C]C5([C])[C]14)[C]([C])[C]=[C][C]([C])[C];411.3598:[C]1[C][C]2C([C])([C])[C][C][C]C32[C]C43[C][C]C5([C])[C]([C][C]C5([C])[C]14)[C]([C])[C]=[C]C([C])([C])[O];412.3626:[C]1[C][C]2C([C])([C])[C][C][C]C32[C]C43[C][C]C5([C])[C]([C][C]C5([C])[C]14)[C]([C])[C]=[C]C([C])([C])[O] 428.365430776 CNP0221614 C29H48O2 41.0391:[C3H5]+;55.054:[C4H6]+H+;57.0698:[C4H6+2H]+H+;69.0702:[C5H7+H]+H+;71.0852:[C5H9+H]+H+;79.0549:[C6H9-2H]+;81.0696:[C6H9]+;82.0725:[C6H9]+H+;83.0856:[C6H10]+H+;85.0665:[C5H9O]+;85.1014:[C6H10+2H]+H+;93.0696:[C7H11-2H]+;95.0855:[C7H11]+;96.089:[C7H11]+H+;97.0643:[C6H10O-H]+;97.1011:[C7H11+H]+H+;105.0698:[C8H10-H]+;107.085:[C8H12-H]+;109.0642:[C7H11O-2H]+;109.1007:[C8H13]+;111.0799:[C7H11O]+;111.1176:[C8H13+H]+H+;119.0851:[C9H12-H]+;121.0996:[C9H14-H]+;123.0801:[C8H13O-2H]+;123.1169:[C9H15]+;125.0957:[C8H14O-H]+;125.1303:[C9H15+H]+H+;133.1006:[C10H14-H]+;135.1172:[C10H16-H]+;136.12:[C10H16]+;137.1337:[C10H17]+;147.1168:[C11H17-2H]+;149.0965:[C10H14O-H]+;149.1331:[C11H17]+;163.1108:[C11H16O-H]+;163.1471:[C12H19]+;173.1319:[C13H18-H]+;175.1111:[C12H17O-2H]+;186.1367:[C14H20-2H]+;201.1648:[C15H22-H]+;230.1644:[C16H24O-2H]+;255.2105:[C19H28-H]+;257.1874:[C18H27O-2H]+;257.2285:[C19H29]+;272.2071:[C19H29O-H]+;369.268:[C25H39O2-2H]+;393.3476:[C29H44]+H+;395.3671:[C29H44+2H]+H+;411.3598:[C29H46O]+H+;412.3626:[C29H46O+H]+H+ UHFFFAOYSA NMIFBLJFLRGFKB 710.0307419104577 41.0391_122.8;55.054_129.0;57.0698_139.4;69.0702_160.3;71.0852_164.4;79.0549_174.8;81.0696_874.1;82.0725_83.3;83.0856_104.1;85.0665_87.4;85.1014_228.9;93.0696_541.1;95.0855_999.0;96.089_91.6;97.0643_181.1;97.1011_333.0;105.0698_707.6;107.085_582.8;109.0642_95.7;109.1007_603.6;111.0799_141.5;111.1176_291.4;119.0851_160.3;121.0996_416.2;123.0801_135.3;123.1169_291.4;125.0957_228.9;125.1303_131.1;133.1006_374.6;135.1172_312.2;136.12_145.7;137.1337_102.0;147.1168_333.0;149.0965_204.0;149.1331_270.6;163.1108_249.7;163.1471_208.1;173.1319_228.9;175.1111_457.9;186.1367_91.6;201.1648_118.6;230.1644_89.5;255.2105_99.9;257.1874_133.2;257.2285_93.7;272.2071_85.3;369.268_93.7;393.3476_83.3;395.3671_437.1;411.3598_520.3;412.3626_145.7 51 93 1833 1833_CNP0221614 0.8724933936054413 0.7160737751741871 InChI=1S/C29H48O2/c1-18(2)19(3)8-9-20(4)23-10-11-24-27-25(13-15-29(23,24)6)28(5)14-12-22(31-7)16-21(28)17-26(27)30/h18-24H,8-17H2,1-7H3 796.0;796.0;696.0;796.0;348.0;1244.0;1044.0;896.0;796.0;796.0;348.0;1156.0;1044.0;1044.0;1392.0;1044.0;1156.0;1244.0;1044.0;1044.0;796.0;1392.0;1492.0;1392.0;1244.0;1244.0;1044.0;1656.0;796.0;1044.0;1492.0;1244.0;1044.0;1156.0;1144.0;1144.0;1044.0;1392.0;1244.0;1156.0;1244.0;1044.0;1144.0;1144.0;1244.0;1044.0;1244.0;1044.0;1044.0;1044.0;908.0;908.0;796.0;843.0;743.0;743.0;843.0 2 41.0391:[C]([C])[C];55.054:[C]([C])[C][C];57.0698:[C]([C])[C][C];69.0702:[C]([C])[C]([C])[C];71.0852:[C]([C])([C])[C][C];79.0549:[C]1[C][C][C]([C])[C]1;81.0696:[C]1[C][C][C]([C])[C]1;82.0725:[C][C][C]([C])[C][C];83.0856:[C][C][C]([C])[C][C];85.0665:[C][C][C]([C])O[C];85.1014:[C]([C])([C])[C]([C])[C];93.0696:[C]1[C][C][C][C][C]1[C];95.0855:[C]1[C][C]C([C])([C])[C]1;96.089:[C]1[C][C]C([C])([C])[C]1;97.0643:[C]([C][C]=O)[C]([C])[C];97.1011:[C]([C])[C]([C])[C][C][C];107.085:[C]1[C][C][C][C]([C])[C]1[C];109.0642:[C]1[C][C]([C][C][C]1)O[C];109.1007:[C]1[C][C]([C][C])[C]([C])[C]1;111.0799:[C]1[C][C]([C][C][C]1)O[C];111.1176:[C]([C][C]([C])[C][C])[C][C];113.0593:[C]([C][C]O[C])[C][C]=O;115.0755:[C]([C][C]O[C])[C][C]=O;121.064:[C]1[C]C([C]=[C]C1([C])[C])=O;121.0996:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;123.0801:[C]1[C][C]([C][C]([C])[C]1)O[C];123.1169:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;125.0602:[C]([C][C]O[C])[C]C([C])=O;125.0957:[C]1[C][C]([C][C][C]1[C])O[C];125.1303:[C]([C][C]([C])[C][C])[C]([C])[C];126.0621:[C]([C][C]([C])O[C])[C][C]=O;131.0854:[C]1[C][C]C2([C])[C][C][C]=[C][C]12;133.1006:[C]1[C][C]C2([C])[C][C][C]=[C][C]12;135.0817:[C]1[C][C][C][C]([C][C]=O)[C]1[C];135.1172:[C]1[C][C]C2([C])[C][C][C]=[C][C]12;136.12:[C]1[C][C]([C]([C])[C])C([C])([C])[C]1;137.1337:[C]1[C][C]([C]([C])[C])C([C])([C])[C]1;149.0965:[C][C]C1=[C]C([C][C]C1([C])[C])=O;149.1331:[C]1[C][C]([C]([C])[C])C([C])([C][C])[C]1;159.0791:[C]1[C][C][C][C]2[C]C([C]=[C]C12[C])=O;159.1165:[C]1[C][C]([C][C])C2([C])[C][C][C]=[C][C]12;161.0962:[C]1[C][C]C2([C])[C][C][C]=C([C]12)[C]=O;163.1108:[C]1[C][C]C2([C])[C][C][C]=C([C]12)[C]=O;163.1471:[C]1[C][C]([C][C])C2([C])[C][C][C]=[C][C]12;173.1319:[C]1[C][C]([C]([C])[C])C2([C])[C][C][C]=[C][C]12;175.1111:[C]1[C][C]C2([C])[C][C][C]=C([C]12)C([C])=O;201.1276:[C]1[C][C]([C]([C])[C])C2([C])[C][C][C]=C([C]12)[C]=O;217.158:[C]1[C][C]([C]([C])[C])C2([C])[C][C][C]=C([C]12)C([C])=O;230.1644:[C]1[C][C]C2([C])[C][C]C3=C([C]12)C([C][C]C3([C])[C])=O;257.1874:[C]1[C][C]([C]([C])[C])C2([C])[C][C]C3=C([C]12)C([C][C][C]3[C])=O;272.2071:[C]1[C][C]C2([C])[C][C]C3=C([C]12)C([C][C]4[C][C][C][C]C43[C])=O;351.2578:[C]([C][C][C])[C]([C])[C]1[C][C][C]2C3=C([C][C]C12[C])C4([C])[C][C][C][C][C]4[C]C3=O;369.268:[C]([C][C])[C]([C])[C]1[C][C][C]2C3=C([C][C]C12[C])C4([C])[C][C][C]([C][C]4[C]C3=O)O[C];411.3598:[C]([C][C]([C])[C]([C])[C])[C]([C])[C]1[C][C][C]2C3=C([C][C]C12[C])C4([C])[C][C][C]([C][C]4[C][C]3)O[C];412.3626:[C]([C][C]([C])[C]([C])[C])[C]([C])[C]1[C][C][C]2C3=C([C][C]C12[C])C4([C])[C][C][C]([C][C]4[C][C]3)O[C];413.375:[C]([C][C]([C])[C]([C])[C])[C]([C])[C]1[C][C][C]2C3=C([C][C]C12[C])C4([C])[C][C][C]([C][C]4[C][C]3)O[C];414.3731:[C]([C][C]([C])[C]([C])[C])[C]([C])[C]1[C][C][C]2C3=C([C][C]C12[C])C4([C])[C][C][C]([C][C]4[C][C]3)O[C] 428.365430776 CNP0272257 C29H48O2 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UHFFFAOYSA OSXICKNPHYWEKV 707.4891722412922 41.0391_122.8;55.054_129.0;57.0698_139.4;69.0702_160.3;71.0852_164.4;79.0549_174.8;81.0696_874.1;82.0725_83.3;83.0856_104.1;85.0665_87.4;85.1014_228.9;93.0696_541.1;95.0855_999.0;96.089_91.6;97.0643_181.1;97.1011_333.0;107.085_582.8;109.0642_95.7;109.1007_603.6;111.0799_141.5;111.1176_291.4;113.0593_89.5;115.0755_137.4;121.064_179.0;121.0996_416.2;123.0801_135.3;123.1169_291.4;125.0602_124.9;125.0957_228.9;125.1303_131.1;126.0621_83.3;131.0854_228.9;133.1006_374.6;135.0817_249.7;135.1172_312.2;136.12_145.7;137.1337_102.0;149.0965_204.0;149.1331_270.6;159.0791_145.7;159.1165_478.7;161.0962_116.5;163.1108_249.7;163.1471_208.1;173.1319_228.9;175.1111_457.9;201.1276_102.0;217.158_95.7;230.1644_89.5;257.1874_133.2;272.2071_85.3;351.2578_124.9;369.268_93.7;411.3598_520.3;412.3626_145.7;413.375_312.2;414.3731_102.0 57 93 1833 1833_CNP0272257 0.7854655755930032 0.7158152859983928 InChI=1S/C29H48O2/c1-18(2)21(30)16-19(3)20-10-12-27(7)23-9-8-22-25(4,5)24(31)11-13-28(22)17-29(23,28)15-14-26(20,27)6/h19-24,30-31H,1,8-17H2,2-7H3 348.0;808.0;1144.0;808.0;1144.0;1492.0;1156.0;1056.0;1044.0;348.0;1144.0;908.0;708.0;708.0;796.0;808.0;1492.0;1156.0;1244.0;1044.0;1044.0;1144.0;1492.0;1156.0;1244.0;1044.0;796.0;1144.0;1492.0;1156.0;1056.0;1044.0;1492.0;1492.0;1244.0;1492.0;1244.0;1156.0;1244.0;1256.0;1156.0;1592.0;1156.0;1244.0;1044.0;1144.0;1244.0;720.0;920.0;360.0;460.0 2 41.0391:[C](=[C])[C];55.054:C(=[C])([C])[C];57.0698:[C]([C])[C][C];69.0702:C(=[C])([C])[C][C];71.0852:[C][C][C][C][C];79.0549:[C]([C])[C]1[C][C]1[C];81.0696:[C][C][C][C]([C])[C];82.0725:[C][C][C][C]([C])[C];83.0856:[C][C][C][C]([C])[C];85.0665:C(=[C])([C])[C]([C])[O];85.1014:[C][C][C][C]([C])[C];93.0696:C(=[C])([C])[C][C][C][C];95.0855:C(=[C])([C])[C][C][C][C];96.089:C(=[C])([C])[C][C][C][C];97.0643:[C](=[C])[C]([C][C][C])[O];97.1011:C(=[C])([C])[C][C][C][C];105.0698:[C]1[C][C]C2([C])[C][C]2[C]1;107.085:C(=[C])([C])[C][C][C]([C])[C];109.0642:[C](=[C])[C]([C][C]([C])[C])[O];109.1007:[C]1[C][C]C([C])([C])[C]1[C];111.0799:[C](=[C])[C]([C][C]([C])[C])[O];111.1176:[C]1[C][C]C([C])([C])[C]1[C];119.0851:[C]1[C][C]C2([C][C])[C][C]2[C]1;121.0996:C(=[C])([C])[C][C][C]([C])[C][C];123.0801:[C](=[C])[C]([C][C]([C])[C][C])[O];123.1169:[C]1[C][C]([C][C])[C]([C])[C]1[C];125.0957:C(=[C])([C])[C]([C][C]([C])[C])[O];125.1303:[C]1[C][C]([C][C])[C]([C])[C]1[C];133.1006:[C]1[C][C]C2([C])[C]C2([C][C])[C]1;135.1172:[C][C][C][C]([C])[C][C]C(=[C])[C];136.12:[C][C][C][C]([C])[C][C]C(=[C])[C];137.1337:[C]1[C][C]([C]([C])[C])[C]([C])[C]1[C];147.1168:[C]1[C][C]([C]([C])[C])C2([C])[C][C]2[C]1;149.0965:[C]1[C][C]C2([C][C][C][O])[C][C]2[C]1;149.1331:[C]1[C][C]([C][C])C([C])([C][C])[C]1[C];163.1108:[C]1[C][C](C([C])([C])[C]C12[C][C]2[C])[O];163.1471:[C]1[C][C]([C]([C])[C])C([C])([C][C])[C]1[C];173.1319:[C]1[C][C]2C([C])([C])[C][C][C]C32[C][C]3[C]1;175.1111:[C]1[C][C]2[C]([C])[C]([C][C]C32[C][C]3[C]1)[O];186.1367:[C]1[C][C]2C([C])([C])[C][C][C]C32[C]C3([C])[C]1;201.1648:[C]1[C][C]2C([C])([C])[C][C][C]C32[C]C3([C][C])[C]1;230.1644:[C]1[C][C]C2([C][C][C][O])[C]C32[C][C][C]([C])[C]([C])[C]13;255.2105:[C]1[C][C]2C([C])([C])[C][C][C]C32[C]C43[C][C][C]([C])[C]([C])[C]14;257.1874:[C]1[C][C]2[C]([C])[C]([C][C]C32[C]C43[C][C][C]([C])[C]([C])[C]14)[O];257.2285:[C]1[C][C]([C]([C])[C])[C]2[C]C32[C][C]C4([C])[C][C][C]C4([C])[C]13;272.2071:[C]1[C][C]C2([C][C][C][O])[C]C32[C][C]C4([C])[C][C][C]C4([C])[C]13;369.268:[C]1[C][C]C2([C][C][C][O])[C]C32[C][C]C4([C])[C]([C][C]C4([C])[C]13)[C]([C])[C][C]([C]=[C])[O];393.3476:[C]1[C][C]2C([C])([C])[C][C][C]C32[C]C43[C][C]C5([C])[C]([C][C]C5([C])[C]14)[C]([C])[C][C]C(=[C])[C];395.3671:[C]1[C][C]2C([C])([C])[C][C][C]C32[C]C43[C][C]C5([C])[C]([C][C]C5([C])[C]14)[C]([C])[C][C]C(=[C])[C];411.3598:[C]1[C][C]2C([C])([C])[C]([C][C]C32[C]C43[C][C]C5([C])[C]([C][C]C5([C])[C]14)[C]([C])[C][C]C(=[C])[C])[O];412.3626:[C]1[C][C]2C([C])([C])[C]([C][C]C32[C]C43[C][C]C5([C])[C]([C][C]C5([C])[C]14)[C]([C])[C][C]C(=[C])[C])[O] 428.365430776 CNP0136335 C29H48O2 41.0391:[C3H5]+;55.054:[C4H5+H]+H+;57.0698:[C4H7+H]+H+;69.0702:[C5H7+H]+H+;71.0852:[C5H9+H]+H+;79.0549:[C6H8-H]+;81.0696:[C6H10-H]+;82.0725:[C6H10]+;83.0856:[C6H11]+;85.0665:[C5H9O]+;85.1014:[C6H11+H]+H+;93.0696:[C7H11-2H]+;95.0855:[C7H11]+;96.089:[C7H11]+H+;97.0643:[C6H10O-H]+;97.1011:[C7H11+H]+H+;105.0698:[C8H10-H]+;107.085:[C8H12-H]+;109.0642:[C7H11O-2H]+;109.1007:[C8H13]+;111.0799:[C7H11O]+;111.1176:[C8H13+H]+H+;119.0851:[C9H12-H]+;121.0996:[C9H14-H]+;123.0801:[C8H13O-2H]+;123.1169:[C9H15]+;125.0957:[C8H14O-H]+;125.1303:[C9H15+H]+H+;133.1006:[C10H14-H]+;135.1172:[C10H16-H]+;136.12:[C10H16]+;137.1337:[C10H17]+;147.1168:[C11H16-H]+;149.0965:[C10H14O-H]+;149.1331:[C11H19-2H]+;163.1108:[C11H16O-H]+;163.1471:[C12H21-2H]+;173.1319:[C13H18-H]+;175.1111:[C12H17O-2H]+;186.1367:[C14H20-2H]+;201.1648:[C15H22-H]+;230.1644:[C16H24O-2H]+;255.2105:[C19H28-H]+;257.1874:[C18H27O-2H]+;257.2285:[C19H29]+;272.2071:[C19H29O-H]+;369.268:[C25H39O2-2H]+;393.3476:[C29H44]+H+;395.3671:[C29H44+2H]+H+;411.3598:[C29H46O]+H+;412.3626:[C29H46O+H]+H+ UHFFFAOYSA PBSKXBAFBYXXSM 707.2337819458278 41.0391_122.8;55.054_129.0;57.0698_139.4;69.0702_160.3;71.0852_164.4;79.0549_174.8;81.0696_874.1;82.0725_83.3;83.0856_104.1;85.0665_87.4;85.1014_228.9;93.0696_541.1;95.0855_999.0;96.089_91.6;97.0643_181.1;97.1011_333.0;105.0698_707.6;107.085_582.8;109.0642_95.7;109.1007_603.6;111.0799_141.5;111.1176_291.4;119.0851_160.3;121.0996_416.2;123.0801_135.3;123.1169_291.4;125.0957_228.9;125.1303_131.1;133.1006_374.6;135.1172_312.2;136.12_145.7;137.1337_102.0;147.1168_333.0;149.0965_204.0;149.1331_270.6;163.1108_249.7;163.1471_208.1;173.1319_228.9;175.1111_457.9;186.1367_91.6;201.1648_118.6;230.1644_89.5;255.2105_99.9;257.1874_133.2;257.2285_93.7;272.2071_85.3;369.268_93.7;393.3476_83.3;395.3671_437.1;411.3598_520.3;412.3626_145.7 51 93 1833 1833_CNP0136335 0.7482515086779019 0.7112609606253707 InChI=1S/C29H48O2/c1-24(2)21-10-13-29(7)22(27(21,5)12-11-23(24)30)9-8-19-20-18-26(4,31)16-14-25(20,3)15-17-28(19,29)6/h19-22,31H,8-18H2,1-7H3 796.0;1056.0;1256.0;1056.0;1244.0;1256.0;1492.0;1392.0;1392.0;696.0;1244.0;1492.0;1156.0;1144.0;1492.0;1392.0;796.0;1392.0;1244.0;1156.0;1244.0;1203.0;1056.0;1103.0;1044.0;1256.0;360.0;460.0;743.0;843.0;1244.0;1156.0;1044.0;1056.0;796.0;1256.0;1244.0;1156.0;1056.0;1056.0;1244.0;1492.0 2 41.0391:[C]([C])[C];55.054:[C]([C])([C])[C];57.0698:[C]([C])([C])[C];69.0702:[C]([C])[C]([C])[C];71.0852:[C]([C])[C]([C])[C];81.0696:[C]([C])[C]([C])[C][C];82.0725:[C]([C])[C]([C])[C][C];83.0856:[C]([C])[C]([C])[C][C];85.0665:C([C])([C]([C])[C])=O;85.1014:[C][C][C][C]([C])[C];95.0855:[C]([C])[C]([C])[C]([C])[C];96.089:[C]([C])[C]([C])[C]([C])[C];97.0643:[C][C]C([C]([C])[C])=O;97.1011:[C]([C])[C]([C])[C]([C])[C];107.085:[C]1[C][C]([C])[C][C][C]1[C];109.0642:[C]1[C][C][C][C]C1([C])[O];109.1007:[C]1[C][C]([C])[C][C][C]1[C];111.0799:[C]1[C][C][C][C]C1([C])[O];111.1176:[C]1[C][C]([C])[C][C][C]1[C];121.064:[C]1[C]C([C]([C])[C][C]1[C])=O;121.0996:[C]1[C]C([C])([C])[C][C][C]1[C];123.0801:[C]1[C]C([C]([C])[C][C]1[C])=O;123.1169:[C]1[C]C([C])([C])[C][C][C]1[C];125.0957:[C]1[C][C]([C])[C][C]C1([C])[O];125.1303:[C]1[C]C([C])([C])[C][C][C]1[C];135.0817:[C]1[C]C([C]([C])[C]([C])[C]1[C])=O;135.1172:[C]1[C]C([C])([C][C])[C][C][C]1[C];136.12:[C]1[C]C([C])([C][C])[C][C][C]1[C];137.1337:[C]1[C]C([C])([C][C])[C][C][C]1[C];149.0965:[C]1[C]C([C]([C])[C]([C][C])[C]1[C])=O;149.1331:[C][C][C]1[C]C([C])([C])[C][C][C]1[C];217.158:[C]([C])[C]1C2([C])[C][C]C([C]([C])[C]2[C][C][C]1[C])=O;257.1874:[C]1[C][C][C]([C])C2([C])[C][C][C]3[C]([C])C([C][C]C3([C])[C]12)=O;257.2285:[C]1[C][C]2[C]3[C][C]([C])[C][C]C3([C])[C][C]C2([C])C([C])([C])[C]1;272.2071:[C]1[C][C]C([C])([C])C2([C])[C][C][C]3[C]([C])C([C][C]C3([C])[C]12)=O;369.268:[C]1[C][C]2[C]3[C]C([C])([C][C][C]3[C][C]C2([C])C4([C])[C][C][C]C([C])([C][C][C]=O)[C]14)[O];393.3476:[C]1[C][C]2[C]3[C][C]([C])[C][C]C3([C])[C][C]C2([C])C4([C])[C][C][C]5C([C])([C])[C][C][C]C5([C])[C]14;395.3671:[C]1[C][C]2[C]3[C][C]([C])[C][C]C3([C])[C][C]C2([C])C4([C])[C][C][C]5C([C])([C])[C][C][C]C5([C])[C]14;411.3598:[C]1[C][C]2[C]3[C][C]([C])[C][C]C3([C])[C][C]C2([C])C4([C])[C][C][C]5C([C])([C])C([C][C]C5([C])[C]14)=O;412.3626:[C]1[C][C]2[C]3[C][C]([C])[C][C]C3([C])[C][C]C2([C])C4([C])[C][C][C]5C([C])([C])C([C][C]C5([C])[C]14)=O;413.375:[C]1[C][C]2[C]3[C]C([C])([C][C]C3([C])[C][C]C2([C])C4([C])[C][C][C]5C([C])([C])[C][C][C]C5([C])[C]14)[O];414.3731:[C]1[C][C]2[C]3[C]C([C])([C][C]C3([C])[C][C]C2([C])C4([C])[C][C][C]5C([C])([C])[C][C][C]C5([C])[C]14)[O] 428.365430776 CNP0242899 C29H48O2 41.0391:[C3H6-H]+;55.054:[C4H6]+H+;57.0698:[C4H6+2H]+H+;69.0702:[C5H8]+H+;71.0852:[C5H8+2H]+H+;81.0696:[C6H10-H]+;82.0725:[C6H10]+;83.0856:[C6H10]+H+;85.0665:[C5H8O]+H+;85.1014:[C6H11+H]+H+;95.0855:[C7H12-H]+;96.089:[C7H12]+;97.0643:[C6H10O-H]+;97.1011:[C7H12]+H+;107.085:[C8H12-H]+;109.0642:[C7H11O-2H]+;109.1007:[C8H12]+H+;111.0799:[C7H11O]+;111.1176:[C8H12+2H]+H+;121.064:[C8H11O-2H]+;121.0996:[C9H14-H]+;123.0801:[C8H11O]+;123.1169:[C9H14]+H+;125.0957:[C8H14O-H]+;125.1303:[C9H14+2H]+H+;135.0817:[C9H13O-2H]+;135.1172:[C10H16-H]+;136.12:[C10H16]+;137.1337:[C10H16]+H+;149.0965:[C10H15O-2H]+;149.1331:[C11H18-H]+;217.158:[C15H23O-2H]+;257.1874:[C18H27O-2H]+;257.2285:[C19H30-H]+;272.2071:[C19H29O-H]+;369.268:[C25H39O2-2H]+;393.3476:[C29H46-H]+;395.3671:[C29H46]+H+;411.3598:[C29H46O]+H+;412.3626:[C29H46O+H]+H+;413.375:[C29H48O]+H+;414.3731:[C29H48O+H]+H+ UHFFFAOYSA WLZOLMHOAKQWJH 702.7340558003016 41.0391_122.8;55.054_129.0;57.0698_139.4;69.0702_160.3;71.0852_164.4;81.0696_874.1;82.0725_83.3;83.0856_104.1;85.0665_87.4;85.1014_228.9;95.0855_999.0;96.089_91.6;97.0643_181.1;97.1011_333.0;107.085_582.8;109.0642_95.7;109.1007_603.6;111.0799_141.5;111.1176_291.4;121.064_179.0;121.0996_416.2;123.0801_135.3;123.1169_291.4;125.0957_228.9;125.1303_131.1;135.0817_249.7;135.1172_312.2;136.12_145.7;137.1337_102.0;149.0965_204.0;149.1331_270.6;217.158_95.7;257.1874_133.2;257.2285_93.7;272.2071_85.3;369.268_93.7;393.3476_83.3;395.3671_437.1;411.3598_520.3;412.3626_145.7;413.375_312.2;414.3731_102.0 42 93 1833 1833_CNP0242899 0.690929305172677 0.7100647632563402 InChI=1S/C29H48O2/c1-18-20(30)10-13-26(4)16-17-28(6)19(24(18)26)8-9-22-27(5)14-12-23(31)25(2,3)21(27)11-15-29(22,28)7/h18-22,24,30H,8-17H2,1-7H3 796.0;1056.0;1256.0;1056.0;1244.0;1256.0;1492.0;1392.0;1392.0;696.0;1244.0;1492.0;1156.0;1144.0;1492.0;1392.0;796.0;1392.0;1244.0;1156.0;1244.0;1303.0;1056.0;1044.0;1103.0;1256.0;360.0;460.0;743.0;843.0;1244.0;1156.0;1044.0;1056.0;796.0;1256.0;1244.0;1156.0;1056.0;1056.0;1244.0;1539.0 2 41.0391:[C]([C])[C];55.054:[C]([C])[C][C];57.0698:[C]([C])[C][C];69.0702:[C][C][C][C][C];71.0852:[C][C][C][C][C];81.0696:[C]([C])[C]([C])[C][C];82.0725:[C]([C])[C]([C])[C][C];83.0856:[C]([C])[C]([C])[C][C];85.0665:C([C])([C]([C])[C])=O;85.1014:[C]([C])[C]([C])[C][C];95.0855:[C]([C][C]([C])[C])[C][C];96.089:[C]([C][C]([C])[C])[C][C];97.0643:[C][C]C([C]([C])[C])=O;97.1011:[C]([C][C]([C])[C])[C][C];107.085:[C]1[C][C][C]([C])[C][C]1[C];109.0642:[C]1[C][C]([C][C][C]1[C])[O];109.1007:[C]1[C][C][C]([C])[C][C]1[C];111.0799:[C]1[C][C]([C][C][C]1[C])[O];111.1176:[C]1[C][C][C]([C])[C][C]1[C];121.064:[C]1[C]C([C]([C])[C][C]1[C])=O;121.0996:[C]1[C][C][C]([C])[C]C1([C])[C];123.0801:[C]1[C]C([C]([C])[C][C]1[C])=O;123.1169:[C]1[C][C][C]([C])[C]C1([C])[C];125.0957:[C]1[C][C]([C]([C])[C][C]1[C])[O];125.1303:[C]1[C][C][C]([C])[C]C1([C])[C];135.0817:[C]1[C]C([C]([C])[C]([C])[C]1[C])=O;135.1172:[C]1[C][C][C]([C])[C]C1([C])[C][C];136.12:[C]1[C][C][C]([C])[C]C1([C])[C][C];137.1337:[C]1[C][C][C]([C])[C]C1([C])[C][C];149.0965:[C]1[C]C([C]([C])[C]([C][C])[C]1[C])=O;149.1331:[C]1[C][C]C([C])([C])[C]([C][C])[C]1[C];217.158:[C]([C])[C]1C2([C])[C][C]C([C]([C])[C]2[C][C][C]1[C])=O;257.1874:[C]1[C][C][C]([C])C2([C])[C][C][C]3[C]([C])C([C][C]C3([C])[C]12)=O;257.2285:[C]1[C][C]2[C]3[C]([C])[C][C][C]C3([C])[C][C]C2([C])C([C])([C])[C]1;272.2071:[C]1[C][C]C([C])([C])C2([C])[C][C][C]3[C]([C])C([C][C]C3([C])[C]12)=O;369.268:[C]1[C][C]2[C]3[C][C]([C][C]C3([C])[C][C]C2([C])C4([C])[C][C][C]C([C])([C][C][C]=O)[C]14)[O];393.3476:[C]1[C][C]2[C]3[C]([C])[C][C][C]C3([C])[C][C]C2([C])C4([C])[C][C][C]5C([C])([C])[C][C][C]C5([C])[C]14;395.3671:[C]1[C][C]2[C]3[C]([C])[C][C][C]C3([C])[C][C]C2([C])C4([C])[C][C][C]5C([C])([C])[C][C][C]C5([C])[C]14;411.3598:[C]1[C][C]2[C]3[C]([C])[C][C][C]C3([C])[C][C]C2([C])C4([C])[C][C][C]5C([C])([C])C([C][C]C5([C])[C]14)=O;412.3626:[C]1[C][C]2[C]3[C]([C])[C][C][C]C3([C])[C][C]C2([C])C4([C])[C][C][C]5C([C])([C])C([C][C]C5([C])[C]14)=O;413.375:[C]1[C][C]2[C]3[C]([C])[C]([C][C]C3([C])[C][C]C2([C])C4([C])[C][C][C]5C([C])([C])[C][C][C]C5([C])[C]14)[O];414.3731:[C]1[C][C]2[C]3[C]([C])[C]([C][C]C3([C])[C][C]C2([C])C4([C])[C][C][C]5C([C])([C])[C][C][C]C5([C])[C]14)[O] 428.365430776 CNP0234197 C29H48O2 41.0391:[C3H6-H]+;55.054:[C4H6]+H+;57.0698:[C4H6+2H]+H+;69.0702:[C5H8]+H+;71.0852:[C5H8+2H]+H+;81.0696:[C6H10-H]+;82.0725:[C6H10]+;83.0856:[C6H11]+;85.0665:[C5H8O]+H+;85.1014:[C6H11+H]+H+;95.0855:[C7H12-H]+;96.089:[C7H12]+;97.0643:[C6H10O-H]+;97.1011:[C7H12]+H+;107.085:[C8H12-H]+;109.0642:[C7H11O-2H]+;109.1007:[C8H12]+H+;111.0799:[C7H11O]+;111.1176:[C8H12+2H]+H+;121.064:[C8H11O-2H]+;121.0996:[C9H14-H]+;123.0801:[C8H11O]+;123.1169:[C9H14]+H+;125.0957:[C8H14O-H]+;125.1303:[C9H14+2H]+H+;135.0817:[C9H13O-2H]+;135.1172:[C10H16-H]+;136.12:[C10H16]+;137.1337:[C10H16]+H+;149.0965:[C10H15O-2H]+;149.1331:[C11H18-H]+;217.158:[C15H23O-2H]+;257.1874:[C18H27O-2H]+;257.2285:[C19H30-H]+;272.2071:[C19H29O-H]+;369.268:[C25H39O2-2H]+;393.3476:[C29H47-2H]+;395.3671:[C29H47]+;411.3598:[C29H46O]+H+;412.3626:[C29H46O+H]+H+;413.375:[C29H48O]+H+;414.3731:[C29H48O+H]+H+ UHFFFAOYSA KUBDEHGZXKPATK 701.5521989640464 41.0391_122.8;55.054_129.0;57.0698_139.4;69.0702_160.3;71.0852_164.4;81.0696_874.1;82.0725_83.3;83.0856_104.1;85.0665_87.4;85.1014_228.9;95.0855_999.0;96.089_91.6;97.0643_181.1;97.1011_333.0;107.085_582.8;109.0642_95.7;109.1007_603.6;111.0799_141.5;111.1176_291.4;121.064_179.0;121.0996_416.2;123.0801_135.3;123.1169_291.4;125.0957_228.9;125.1303_131.1;135.0817_249.7;135.1172_312.2;136.12_145.7;137.1337_102.0;149.0965_204.0;149.1331_270.6;217.158_95.7;257.1874_133.2;257.2285_93.7;272.2071_85.3;369.268_93.7;393.3476_83.3;395.3671_437.1;411.3598_520.3;412.3626_145.7;413.375_312.2;414.3731_102.0 42 93 1833 1833_CNP0234197 0.6904345823578313 0.7077377025976634 InChI=1S/C29H48O2/c1-19-20(30)8-9-21-26(19,4)11-10-22-27(21,5)15-17-29(7)23-18-25(3,31)14-12-24(23,2)13-16-28(22,29)6/h19,21-23,31H,8-18H2,1-7H3 1056.0;1056.0;1256.0;1056.0;1256.0;1492.0;1392.0;1392.0;696.0;1244.0;1492.0;1156.0;1144.0;1492.0;1392.0;1392.0;1392.0;1244.0;1156.0;1044.0;1203.0;1056.0;1044.0;1103.0;1256.0;360.0;460.0;743.0;843.0;1244.0;1156.0;796.0;1056.0;696.0;1256.0;1244.0;1156.0;1056.0;1056.0;1492.0;1492.0;1492.0;1244.0 2 41.0391:[C]([C])[C];55.054:[C]([C])([C])[C];57.0698:[C]([C])([C])[C];69.0702:[C]([C])[C]([C])[C];71.0852:[C]([C])[C]([C])[C];81.0696:[C]([C])[C]([C])[C][C];82.0725:[C]([C])[C]([C])[C][C];83.0856:[C]([C])[C]([C])[C][C];85.0665:[C][C]C([C][C])=O;85.1014:[C]([C])[C]([C])[C][C];95.0855:[C]([C][C]([C])[C])[C][C];96.089:[C]([C][C]([C])[C])[C][C];97.0643:[C]([C])(C([C])=O)[C][C];97.1011:[C]([C][C]([C])[C])[C][C];107.0494:[C]1[C]C([C][C]([C])[C]1)=O;107.085:[C]1[C][C]([C])[C][C][C]1[C];109.0642:[C]1[C]C([C][C]([C])[C]1)=O;109.1007:[C]1[C][C]([C])[C][C][C]1[C];111.0799:[C]1[C][C][C][C]C1([C])[O];111.1176:[C]1[C][C]([C])[C][C][C]1[C];121.064:[C]1[C]C([C]C([C])([C])[C]1)=O;121.0996:[C]1[C]C([C])([C])[C][C][C]1[C];123.0801:[C]1[C]C([C]([C])[C]([C])[C]1)=O;123.1169:[C]1[C]C([C])([C])[C][C][C]1[C];125.0957:[C]1[C]C([C]([C])[C]([C])[C]1)=O;125.1303:[C]1[C]C([C])([C])[C][C][C]1[C];135.0817:[C]1[C]C([C]C([C])([C][C])[C]1)=O;135.1172:[C]1[C]C([C])([C][C])[C][C][C]1[C];136.12:[C]1[C]C([C])([C][C])[C][C][C]1[C];137.1337:[C]1[C]C([C])([C][C])[C][C][C]1[C];149.1331:[C]1[C][C][C]([C])[C]([C])C1([C])[C][C];163.1108:[C]1[C][C][C]([C])[C]C1([C])[C]([C])[C]=O;163.1471:[C]1[C]C([C])([C])[C]C([C])([C][C])[C]1[C];175.1111:[C]1[C]C([C]C2([C])[C][C][C][C]([C])[C]12)=O;257.1874:[C]1[C]C([C]C2([C])[C][C][C]3C([C])([C][C][C]([C])[C]3[C])[C]12)=O;257.2285:[C]1[C]C2([C])[C][C]C3([C])[C][C]([C])[C][C]C3([C])[C]2[C][C]1[C];272.2071:[C]1[C]C([C]C2([C])[C][C][C]3C([C])([C][C][C]([C])C3([C])[C])[C]12)=O;393.3476:[C]1[C][C][C]([C])C2([C])[C][C][C]3C([C])([C][C]C4([C])[C]5[C][C]([C])[C][C]C5([C])[C][C]C34[C])[C]12;395.3671:[C]1[C][C][C]([C])C2([C])[C][C][C]3C([C])([C][C]C4([C])[C]5[C][C]([C])[C][C]C5([C])[C][C]C34[C])[C]12;411.3598:[C]1[C]C([C]([C])C2([C])[C][C][C]3C([C])([C][C]C4([C])[C]5[C][C]([C])[C][C]C5([C])[C][C]C34[C])[C]12)=O;412.3626:[C]1[C]C([C]([C])C2([C])[C][C][C]3C([C])([C][C]C4([C])[C]5[C][C]([C])[C][C]C5([C])[C][C]C34[C])[C]12)=O;413.375:[C]1[C][C][C]([C])C2([C])[C][C][C]3C([C])([C][C]C4([C])[C]5[C]C([C])([C][C]C5([C])[C][C]C34[C])[O])[C]12;414.3731:[C]1[C][C][C]([C])C2([C])[C][C][C]3C([C])([C][C]C4([C])[C]5[C]C([C])([C][C]C5([C])[C][C]C34[C])[O])[C]12 428.365430776 CNP0284708 C29H48O2 41.0391:[C3H4]+H+;55.054:[C4H6]+H+;57.0698:[C4H6+2H]+H+;69.0702:[C5H8]+H+;71.0852:[C5H8+2H]+H+;81.0696:[C6H10-H]+;82.0725:[C6H10]+;83.0856:[C6H11]+;85.0665:[C5H8O]+H+;85.1014:[C6H11+H]+H+;95.0855:[C7H12-H]+;96.089:[C7H12]+;97.0643:[C6H9O]+;97.1011:[C7H12]+H+;107.0494:[C7H9O-2H]+;107.085:[C8H12-H]+;109.0642:[C7H9O]+;109.1007:[C8H12]+H+;111.0799:[C7H11O]+;111.1176:[C8H12+2H]+H+;121.064:[C8H11O-2H]+;121.0996:[C9H14-H]+;123.0801:[C8H12O-H]+;123.1169:[C9H14]+H+;125.0957:[C8H12O]+H+;125.1303:[C9H14+2H]+H+;135.0817:[C9H13O-2H]+;135.1172:[C10H16-H]+;136.12:[C10H16]+;137.1337:[C10H16]+H+;149.1331:[C11H18-H]+;163.1108:[C11H16O-H]+;163.1471:[C12H20-H]+;175.1111:[C12H17O-2H]+;257.1874:[C18H27O-2H]+;257.2285:[C19H30-H]+;272.2071:[C19H29O-H]+;393.3476:[C29H46-H]+;395.3671:[C29H46]+H+;411.3598:[C29H46O]+H+;412.3626:[C29H46O+H]+H+;413.375:[C29H48O]+H+;414.3731:[C29H48O+H]+H+ UHFFFAOYSA NSZYLJDFTNURIA 699.2530361176456 41.0391_122.8;55.054_129.0;57.0698_139.4;69.0702_160.3;71.0852_164.4;81.0696_874.1;82.0725_83.3;83.0856_104.1;85.0665_87.4;85.1014_228.9;95.0855_999.0;96.089_91.6;97.0643_181.1;97.1011_333.0;107.0494_291.4;107.085_582.8;109.0642_95.7;109.1007_603.6;111.0799_141.5;111.1176_291.4;121.064_179.0;121.0996_416.2;123.0801_135.3;123.1169_291.4;125.0957_228.9;125.1303_131.1;135.0817_249.7;135.1172_312.2;136.12_145.7;137.1337_102.0;149.1331_270.6;163.1108_249.7;163.1471_208.1;175.1111_457.9;257.1874_133.2;257.2285_93.7;272.2071_85.3;393.3476_83.3;395.3671_437.1;411.3598_520.3;412.3626_145.7;413.375_312.2;414.3731_102.0 43 93 1833 1833_CNP0284708 0.6894721575697628 0.706385094595108 InChI=1S/C29H48O2/c1-25(2)13-10-18-19(16-25)20-8-9-23-27(5)14-12-24(31)26(3,4)22(27)11-15-28(23,6)29(20,7)17-21(18)30/h8,18-19,21-24,30-31H,9-17H2,1-7H3 796.0;796.0;696.0;796.0;696.0;1492.0;1156.0;1056.0;796.0;796.0;696.0;1244.0;1044.0;1044.0;1492.0;1144.0;1856.0;1492.0;1492.0;796.0;1392.0;696.0;1492.0;1856.0;1156.0;1244.0;1056.0;1044.0;1256.0;1492.0;1156.0;1056.0;1056.0;1492.0;1492.0;1156.0;1392.0;1520.0;1492.0;1256.0;1156.0;1492.0;1592.0;1156.0;1244.0;1056.0;1144.0;1244.0;720.0;920.0;360.0;460.0 2 41.0391:[C]([C])[C];55.054:[C]([C])([C])[C];57.0698:[C]([C])([C])[C];69.0702:C([C])([C])([C])[C];71.0852:C([C])([C])([C])[C];79.0549:[C][C]=[C][C]([C])[C];81.0696:[C][C][C][C]([C])[C];82.0725:[C][C][C][C]([C])[C];83.0856:[C]([C])C([C])([C])[C];85.0665:[C]([C])([C]([C])[C])[O];85.1014:[C]([C])C([C])([C])[C];93.0696:[C]1[C][C][C][C][C]1[C];95.0855:[C]1[C][C][C][C][C]1[C];96.089:[C]1[C][C][C][C][C]1[C];97.0643:[C]([C])[C]([C][C][C])[O];97.1011:[C]1[C][C][C][C][C]1[C];107.0494:[C]1[C][C]([C][C]([C])[C]1)[O];107.085:[C]([C]C([C])([C])[C])[C]=[C];109.0642:[C][C]=[C][C]([C])[C][C][O];109.1007:[C]1[C][C][C][C]C1([C])[C];111.0799:[C][C]=[C][C]([C])[C][C][O];111.1176:[C]1[C][C][C][C]C1([C])[C];119.0851:[C]1[C]=[C]C([C])([C])[C]([C])[C]1;121.064:[C]1([C])[C][C][C]([C])[C][C]1[O];121.0996:[C]1[C][C]([C][C]C1([C])[C])[C];123.0801:[C]1[C][C]([C][C][C]1[C])[C][O];123.1169:[C]1[C][C]([C][C]C1([C])[C])[C];125.0957:[C]1[C][C]([C][C][C]1[C])[C][O];125.1303:[C]1[C][C]([C][C]C1([C])[C])[C];135.0817:[C][C]=C1[C][C][C]([C][C]1[C])[O];135.1172:[C]1[C][C]C([C])([C])[C]([C])[C]1[C];136.12:[C]1[C][C]C([C])([C])[C]([C])[C]1[C];137.1337:[C]1[C][C]C([C])([C])[C]([C])[C]1[C];147.1168:[C]1[C]=[C]C([C])([C])C([C])([C][C])[C]1;149.0965:[C][C]=C1[C][C]([C])[C]([C][C]1[C])[O];149.1331:[C]1[C][C]C([C])([C])[C]([C][C])[C]1[C];163.1471:[C]([C]=[C][C]1[C]C([C])([C])[C][C][C]1)[C];173.1319:[C]1[C][C]2[C]([C]C1([C])[C])[C][C]([C])[C][C]2;175.1111:[C]1[C]=C2[C][C][C]([C]C2([C])[C]([C])[C]1)[O];186.1367:[C]1[C][C]2[C]([C]C1([C])[C])C(=[C])[C]([C])[C][C]2;201.1648:[C][C]=C1[C]2[C]C([C])([C])[C][C][C]2[C][C][C]1[C];217.158:[C]1[C]=C2[C][C]([C])[C]([C]C2([C])C([C])([C][C])[C]1)[O];230.1644:[C]1[C]=C2[C]([C][C]([C])[C])[C][C]([C]C2([C])[C]([C])[C]1)[O];255.2105:[C]1[C]=C2[C]3[C]C([C])([C])[C][C][C]3[C][C]C2([C])C([C])([C])[C]1;257.1874:[C]1[C]=C2[C]3[C][C]([C])[C][C][C]3[C]([C]C2([C])C([C])([C])[C]1)[O];257.2285:[C]1[C]=C2[C]3[C]C([C])([C])[C][C][C]3[C][C]C2([C])C([C])([C])[C]1;272.2071:[C]1[C]=[C]C([C])([C])C2([C])[C][C][C]3[C]([C])[C]([C][C]C3([C])[C]12)[O];369.268:[C]1[C]=C2[C]3[C][C]([C])[C][C][C]3[C]([C]C2([C])C4([C])[C][C][C]C([C])([C][C][C][O])[C]14)[O];393.3476:[C]1[C]=C2[C]3[C]C([C])([C])[C][C][C]3[C][C]C2([C])C4([C])[C][C][C]5C([C])([C])[C][C][C]C5([C])[C]14;395.3671:[C]1[C]=C2[C]3[C]C([C])([C])[C][C][C]3[C][C]C2([C])C4([C])[C][C][C]5C([C])([C])[C][C][C]C5([C])[C]14;411.3598:[C]1[C]=C2[C]3[C]C([C])([C])[C][C][C]3[C][C]C2([C])C4([C])[C][C][C]5C([C])([C])[C]([C][C]C5([C])[C]14)[O];412.3626:[C]1[C]=C2[C]3[C]C([C])([C])[C][C][C]3[C][C]C2([C])C4([C])[C][C][C]5C([C])([C])[C]([C][C]C5([C])[C]14)[O] 428.365430776 CNP0139557 C29H48O2 41.0391:[C3H6-H]+;55.054:[C4H8-H]+;57.0698:[C4H8]+H+;69.0702:[C5H10-H]+;71.0852:[C5H10]+H+;79.0549:[C6H8-H]+;81.0696:[C6H10-H]+;82.0725:[C6H10]+;83.0856:[C6H12-H]+;85.0665:[C5H10O-H]+;85.1014:[C6H12]+H+;93.0696:[C7H11-2H]+;95.0855:[C7H11]+;96.089:[C7H11]+H+;97.0643:[C6H10O-H]+;97.1011:[C7H11+H]+H+;107.0494:[C7H9O-2H]+;107.085:[C8H12-H]+;109.0642:[C7H10O-H]+;109.1007:[C8H14-H]+;111.0799:[C7H10O]+H+;111.1176:[C8H14]+H+;119.0851:[C9H12-H]+;121.064:[C8H11O-2H]+;121.0996:[C9H14-H]+;123.0801:[C8H13O-2H]+;123.1169:[C9H14]+H+;125.0957:[C8H13O]+;125.1303:[C9H14+2H]+H+;135.0817:[C9H12O-H]+;135.1172:[C10H16-H]+;136.12:[C10H16]+;137.1337:[C10H16]+H+;147.1168:[C11H16-H]+;149.0965:[C10H14O-H]+;149.1331:[C11H18-H]+;163.1471:[C12H18]+H+;173.1319:[C13H19-2H]+;175.1111:[C12H16O-H]+;186.1367:[C14H20-2H]+;201.1648:[C15H22-H]+;217.158:[C15H22O-H]+;230.1644:[C16H24O-2H]+;255.2105:[C19H28-H]+;257.1874:[C18H27O-2H]+;257.2285:[C19H28]+H+;272.2071:[C19H29O-H]+;369.268:[C25H39O2-2H]+;393.3476:[C29H44]+H+;395.3671:[C29H44+2H]+H+;411.3598:[C29H46O]+H+;412.3626:[C29H46O+H]+H+ UHFFFAOYSA XOHQCIXQYXPLIO 697.9166437663657 41.0391_122.8;55.054_129.0;57.0698_139.4;69.0702_160.3;71.0852_164.4;79.0549_174.8;81.0696_874.1;82.0725_83.3;83.0856_104.1;85.0665_87.4;85.1014_228.9;93.0696_541.1;95.0855_999.0;96.089_91.6;97.0643_181.1;97.1011_333.0;107.0494_291.4;107.085_582.8;109.0642_95.7;109.1007_603.6;111.0799_141.5;111.1176_291.4;119.0851_160.3;121.064_179.0;121.0996_416.2;123.0801_135.3;123.1169_291.4;125.0957_228.9;125.1303_131.1;135.0817_249.7;135.1172_312.2;136.12_145.7;137.1337_102.0;147.1168_333.0;149.0965_204.0;149.1331_270.6;163.1471_208.1;173.1319_228.9;175.1111_457.9;186.1367_91.6;201.1648_118.6;217.158_95.7;230.1644_89.5;255.2105_99.9;257.1874_133.2;257.2285_93.7;272.2071_85.3;369.268_93.7;393.3476_83.3;395.3671_437.1;411.3598_520.3;412.3626_145.7 52 93 1833 1833_CNP0139557 0.8739724788242315 0.7058231736082305 InChI=1S/C29H48O2/c1-19(2)8-7-9-20(3)25-12-13-26-24-11-10-22-18-23(31-21(4)30)14-16-28(22,5)27(24)15-17-29(25,26)6/h19-20,22-23,25,27H,7-18H2,1-6H3 796.0;796.0;348.0;796.0;348.0;1408.0;1244.0;1144.0;1044.0;1439.0;348.0;1256.0;1056.0;896.0;1539.0;796.0;696.0;1856.0;1256.0;1256.0;1056.0;1056.0;1044.0;796.0;696.0;1856.0;1256.0;1256.0;1056.0;1592.0;1056.0;796.0;1492.0;1244.0;1044.0;1144.0;1244.0;1244.0;1244.0;1044.0;1144.0;1244.0;1420.0;1144.0;1244.0;1592.0;1044.0;1903.0;1156.0;808.0;1256.0;708.0;708.0;796.0;843.0;743.0;743.0;843.0 2 41.0391:[C]([C])[C];55.054:[C]([C])[C][C];57.0698:[C]([C])([C])[C];69.0702:[C]([C][C])[C][C];71.0852:[C]([C])[C]([C])[C];79.0549:[C]1[C][C][C]([C])[C]1;81.0696:[C]([C])[C]([C])[C][C];82.0725:[C]([C])[C]([C])[C][C];83.0856:[C]([C])[C]([C])[C][C];85.0665:[C]([C])O[C]([C])[C];85.1014:[C]([C][C])[C]([C])[C];93.0696:[C]1[C][C][C][C][C]1[C];95.0855:[C]1[C][C][C][C][C]1[C];96.089:[C]([C][C][C][C])[C][C];97.0643:[C][C][C]([C])O[C][C];97.1011:[C]([C][C][C][C])[C][C];101.0591:C([C])(=O)O[C]([C])[C];105.0698:[C]1[C][C]C([C])([C])[C][C]1;107.085:[C]1[C][C][C][C]([C])[C]1[C];109.0642:[C]1[C][C]([C][C][C]1[C])[O];109.1007:[C]1[C][C][C][C]([C])[C]1[C];111.0799:[C]1[C][C]([C][C][C]1[C])[O];111.1176:[C]([C][C][C]([C])[C])[C][C];113.0593:[C][C][C]([C])OC([C])=O;115.0755:[C][C][C]([C])OC([C])=O;119.0851:[C]1[C][C]([C])C([C])([C])[C][C]1;121.0996:[C][C][C]1[C][C][C][C][C]1[C];123.0801:[C]1[C][C]([C][C]([C])[C]1[C])[O];123.1169:[C][C][C]1[C][C][C][C][C]1[C];125.0602:[C][C][C]([C][C])OC([C])=O;125.0957:[C]1[C][C]([C][C]([C])[C]1[C])[O];125.1303:[C]([C][C][C]([C])[C])[C]([C])[C];126.0621:C([C])(=O)O[C]([C])[C][C][C];131.0854:[C]1[C][C]C2([C])[C][C][C][C]=C12;133.1006:[C]1[C][C]C2([C])[C][C][C][C]=C12;135.1172:[C]1[C][C]C2([C])[C][C][C][C]=C12;136.12:[C]1[C][C]C2([C])[C][C][C][C]=C12;137.1337:[C]([C][C][C]([C])[C][C][C])[C][C];145.1001:[C]1[C][C]C2([C])[C][C][C]C([C])=C12;147.1168:[C]1[C][C]C2([C])[C][C][C]C([C])=C12;149.1331:[C]1[C][C]C2([C])[C][C][C]C([C])=C12;159.1165:[C]1[C][C]([C][C])C2([C])[C][C][C][C]=C12;163.1108:[C]1[C][C]2[C][C]([C][C]C2([C])[C][C]1)[O];163.1471:[C]1[C][C]([C][C])C2([C])[C][C][C][C]=C12;173.1319:[C]1[C][C]([C]([C])[C])C2([C])[C][C][C][C]=C12;186.1367:[C]1[C][C]([C])C([C])([C])[C]2[C][C][C]([C])[C]=C12;201.1648:[C]1[C][C][C]([C])[C]2[C][C]C3([C])[C][C][C]C3=C12;217.158:[C]1[C][C]2[C][C]([C][C]C2([C])[C]([C][C])[C]1)O[C][C];230.1644:[C]1[C][C]2[C][C]([C][C]C2([C])[C]3[C][C][C]([C])[C]=C13)[O];255.2105:[C]1[C][C]2[C][C][C][C]C2([C])[C]3[C][C]C4([C])[C][C][C]C4=C13;257.1874:[C]1[C][C]2[C][C]([C][C]C2([C])[C]3[C][C][C]([C])C([C][C])=C13)[O];257.2285:[C]1[C][C]2[C][C][C][C]C2([C])[C]3[C][C]C4([C])[C][C][C]C4=C13;272.2071:[C]1[C][C]2[C][C]([C][C]C2([C])[C]3[C][C]C4([C])[C][C][C]C4=C13)[O];369.268:[C][C][C][C][C]1[C][C]C2=C3[C][C][C]4[C][C]([C][C]C4([C])[C]3[C][C]C12[C])OC([C])=O;411.3598:[C]([C][C][C]([C])[C]1[C][C]C2=C3[C][C][C]4[C][C]([C][C]C4([C])[C]3[C][C]C12[C])O[C][C])[C]([C])[C];412.3626:[C]([C][C][C]([C])[C]1[C][C]C2=C3[C][C][C]4[C][C]([C][C]C4([C])[C]3[C][C]C12[C])O[C][C])[C]([C])[C];413.375:[C]([C][C][C]([C])[C]1[C][C]C2=C3[C][C][C]4[C][C]([C][C]C4([C])[C]3[C][C]C12[C])O[C][C])[C]([C])[C];414.3731:[C]([C][C][C]([C])[C]1[C][C]C2=C3[C][C][C]4[C][C]([C][C]C4([C])[C]3[C][C]C12[C])O[C][C])[C]([C])[C] 428.365430776 CNP0155518 C29H48O2 41.0391:[C3H6-H]+;55.054:[C4H8-H]+;57.0698:[C4H9]+;69.0702:[C5H10-H]+;71.0852:[C5H11]+;79.0549:[C6H8-H]+;81.0696:[C6H11-2H]+;82.0725:[C6H11-H]+;83.0856:[C6H11]+;85.0665:[C5H8O]+H+;85.1014:[C6H13]+;93.0696:[C7H11-2H]+;95.0855:[C7H11]+;96.089:[C7H14-2H]+;97.0643:[C6H10O-H]+;97.1011:[C7H14-H]+;101.0591:[C5H8O2]+H+;105.0698:[C8H11-2H]+;107.085:[C8H13-2H]+;109.0642:[C7H11O-2H]+;109.1007:[C8H13]+;111.0799:[C7H11O]+;111.1176:[C8H15]+;113.0593:[C6H10O2-H]+;115.0755:[C6H10O2]+H+;119.0851:[C9H13-2H]+;121.0996:[C9H15-2H]+;123.0801:[C8H13O-2H]+;123.1169:[C9H15]+;125.0602:[C7H11O2-2H]+;125.0957:[C8H13O]+;125.1303:[C9H18-H]+;126.0621:[C7H11O2-H]+;131.0854:[C10H13-2H]+;133.1006:[C10H13]+;135.1172:[C10H13+H]+H+;136.12:[C10H13+2H]+H+;137.1337:[C10H19-2H]+;145.1001:[C11H15-2H]+;147.1168:[C11H15]+;149.1331:[C11H15+H]+H+;159.1165:[C12H17-2H]+;163.1108:[C11H16O-H]+;163.1471:[C12H17+H]+H+;173.1319:[C13H19-2H]+;186.1367:[C14H20-2H]+;201.1648:[C15H21]+;217.158:[C15H23O-2H]+;230.1644:[C16H23O-H]+;255.2105:[C19H28-H]+;257.1874:[C18H27O-2H]+;257.2285:[C19H28]+H+;272.2071:[C19H28O]+;369.268:[C25H38O2-H]+;411.3598:[C29H48O-H]+;412.3626:[C29H48O]+;413.375:[C29H48O]+H+;414.3731:[C29H48O+H]+H+ UHFFFAOYSA VNJBUCCXHRSVLO 697.3614593319487 41.0391_122.8;55.054_129.0;57.0698_139.4;69.0702_160.3;71.0852_164.4;79.0549_174.8;81.0696_874.1;82.0725_83.3;83.0856_104.1;85.0665_87.4;85.1014_228.9;93.0696_541.1;95.0855_999.0;96.089_91.6;97.0643_181.1;97.1011_333.0;101.0591_147.8;105.0698_707.6;107.085_582.8;109.0642_95.7;109.1007_603.6;111.0799_141.5;111.1176_291.4;113.0593_89.5;115.0755_137.4;119.0851_160.3;121.0996_416.2;123.0801_135.3;123.1169_291.4;125.0602_124.9;125.0957_228.9;125.1303_131.1;126.0621_83.3;131.0854_228.9;133.1006_374.6;135.1172_312.2;136.12_145.7;137.1337_102.0;145.1001_374.6;147.1168_333.0;149.1331_270.6;159.1165_478.7;163.1108_249.7;163.1471_208.1;173.1319_228.9;186.1367_91.6;201.1648_118.6;217.158_95.7;230.1644_89.5;255.2105_99.9;257.1874_133.2;257.2285_93.7;272.2071_85.3;369.268_93.7;411.3598_520.3;412.3626_145.7;413.375_312.2;414.3731_102.0 58 93 1833 1833_CNP0155518 0.7327224533215578 0.7045391208073755 InChI=1S/C29H48O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-22-17-27(31)26-16-21(30)12-14-29(26,6)25(22)13-15-28(23,24)5/h18-20,22-26H,7-17H2,1-6H3 796.0;796.0;696.0;796.0;696.0;1244.0;1044.0;896.0;796.0;1492.0;348.0;1244.0;1044.0;896.0;1144.0;796.0;1492.0;1244.0;796.0;1044.0;696.0;796.0;1492.0;1492.0;1244.0;1392.0;1044.0;1144.0;1392.0;796.0;1244.0;1244.0;1492.0;1044.0;1044.0;1044.0;1244.0;1492.0;1044.0;1539.0;1439.0;1044.0;1244.0;1044.0;1144.0;1244.0;1091.0;796.0;1586.0;843.0;743.0;743.0;843.0 2 41.0391:[C]([C])[C];55.054:[C]([C])[C][C];57.0698:[C]([C])[C][C];69.0702:[C]([C])([C])[C][C];71.0852:[C]([C])([C])[C][C];79.0549:[C]1[C][C][C]([C])[C]1;81.0696:[C]1[C][C][C]([C])[C]1;82.0725:[C]([C])([C])[C]([C])[C];83.0856:[C]([C])([C])[C]([C])[C];85.0665:[C]([C][C]=O)[C][C];85.1014:[C]([C])[C][C]([C])[C];93.0696:[C]1[C][C]C([C])([C])[C]1;95.0855:[C]1[C][C]C([C])([C])[C]1;96.089:[C]([C])[C]([C])[C]([C])[C];97.0643:[C]1[C]C([C][C][C]1)=O;97.1011:[C]([C])[C]([C])[C]([C])[C];107.0494:[C]1[C]C([C][C]([C])[C]1)=O;107.085:[C]1[C][C]([C][C])[C]([C])[C]1;109.0642:[C]1[C]C([C][C][C]1[C])=O;109.1007:[C]1[C][C]([C][C])[C]([C])[C]1;111.0799:[C]1[C]C([C][C][C]1[C])=O;111.1176:[C]([C][C][C])[C][C]([C])[C];113.0593:C([C])([C][C]C([C])=O)=O;121.064:[C]1[C]C([C][C]([C])[C]1[C])=O;121.0996:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;123.0801:[C]1[C]C([C][C]C1([C])[C])=O;123.1169:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;125.0602:[C]1[C]C([C][C]([C]=O)[C]1)=O;125.0957:[C]([C]C([C])=O)[C]([C])[C][C];125.1303:[C]([C][C][C])[C]([C])[C]([C])[C];126.0621:[C]1[C]C([C][C]([C]=O)[C]1)=O;133.1006:[C]1[C][C]C2([C])[C][C][C][C][C]12;135.0817:[C]1[C]C([C]([C])C([C])([C])[C]1)=O;135.1172:[C]1[C][C]C2([C])[C][C][C][C][C]12;136.12:[C]1[C][C]C2([C])[C][C][C][C][C]12;137.1337:[C]1[C][C]([C]([C])[C])C([C])([C])[C]1;147.1168:[C]1[C][C]C2([C])[C][C][C][C]([C])[C]12;149.0965:[C]([C])C1([C])[C][C][C]C([C]1[C])=O;149.1331:[C]1[C][C]C2([C])[C][C][C][C]([C])[C]12;161.0962:[C]1[C][C][C][C]2C([C][C][C]C12[C])=O;163.1108:[C]1[C][C][C][C]2C([C][C][C]C12[C])=O;163.1471:[C]1[C][C]([C][C])C2([C])[C][C][C][C][C]12;175.1111:[C]1[C][C]C2([C])[C][C][C][C]([C][C]=O)[C]12;217.158:[C]1[C][C]C2([C])[C][C][C]3[C]([C]C([C][C]3[C])=O)[C]12;230.1644:[C]1[C][C]C2([C])[C][C][C]3[C]([C]C([C]C3([C])[C])=O)[C]12;257.1874:[C]1[C][C]([C]([C])[C])C2([C])[C][C][C]3[C]([C]C([C][C]3[C])=O)[C]12;272.2071:[C]1[C][C]C2([C])[C][C][C]3[C]([C]C([C]4[C][C][C][C]C34[C])=O)[C]12;369.268:[C]([C][C]([C])[C]1[C][C][C]2[C]3[C]C([C]4[C]C([C][C]C4([C])[C]3[C][C]C12[C])=O)=O)[C][C];395.3671:[C]([C])[C]([C][C][C]([C])[C]1[C][C][C]2[C]3[C][C][C]4[C][C][C][C]C4([C])[C]3[C][C]C12[C])[C]([C])[C];411.3598:[C]([C])[C]([C][C][C]([C])[C]1[C][C][C]2[C]3[C]C([C]4[C][C][C][C]C4([C])[C]3[C][C]C12[C])=O)[C]([C])[C];412.3626:[C]([C])[C]([C][C][C]([C])[C]1[C][C][C]2[C]3[C]C([C]4[C][C][C][C]C4([C])[C]3[C][C]C12[C])=O)[C]([C])[C];413.375:[C]([C])[C]([C][C][C]([C])[C]1[C][C][C]2[C]3[C]C([C]4[C][C][C][C]C4([C])[C]3[C][C]C12[C])=O)[C]([C])[C];414.3731:[C]([C])[C]([C][C][C]([C])[C]1[C][C][C]2[C]3[C]C([C]4[C][C][C][C]C4([C])[C]3[C][C]C12[C])=O)[C]([C])[C] 428.365430776 CNP0211215 C29H48O2 41.0391:[C3H6-H]+;55.054:[C4H8-H]+;57.0698:[C4H8]+H+;69.0702:[C5H10-H]+;71.0852:[C5H10]+H+;79.0549:[C6H9-2H]+;81.0696:[C6H9]+;82.0725:[C6H12-2H]+;83.0856:[C6H12-H]+;85.0665:[C5H7O+H]+H+;85.1014:[C6H13]+;93.0696:[C7H11-2H]+;95.0855:[C7H11]+;96.089:[C7H14-2H]+;97.0643:[C6H7O+H]+H+;97.1011:[C7H14-H]+;107.0494:[C7H8O-H]+;107.085:[C8H13-2H]+;109.0642:[C7H10O-H]+;109.1007:[C8H13]+;111.0799:[C7H10O]+H+;111.1176:[C8H16-H]+;113.0593:[C6H7O2+H]+H+;121.064:[C8H10O-H]+;121.0996:[C9H15-2H]+;123.0801:[C8H11O]+;123.1169:[C9H15]+;125.0602:[C7H7O2+H]+H+;125.0957:[C8H12O]+H+;125.1303:[C9H18-H]+;126.0621:[C7H7O2+2H]+H+;133.1006:[C10H15-2H]+;135.0817:[C9H12O-H]+;135.1172:[C10H15]+;136.12:[C10H15]+H+;137.1337:[C10H17]+;147.1168:[C11H17-2H]+;149.0965:[C10H14O-H]+;149.1331:[C11H17]+;161.0962:[C11H14O-H]+;163.1108:[C11H14O]+H+;163.1471:[C12H19]+;175.1111:[C12H17O-2H]+;217.158:[C15H21O]+;230.1644:[C16H23O-H]+;257.1874:[C18H27O-2H]+;272.2071:[C19H27O]+H+;369.268:[C25H38O2-H]+;395.3671:[C29H48-H]+;411.3598:[C29H48O-H]+;412.3626:[C29H48O]+;413.375:[C29H48O]+H+;414.3731:[C29H48O+H]+H+ UHFFFAOYSA HMMVBUVVQLUGQA 696.0928003128831 41.0391_122.8;55.054_129.0;57.0698_139.4;69.0702_160.3;71.0852_164.4;79.0549_174.8;81.0696_874.1;82.0725_83.3;83.0856_104.1;85.0665_87.4;85.1014_228.9;93.0696_541.1;95.0855_999.0;96.089_91.6;97.0643_181.1;97.1011_333.0;107.0494_291.4;107.085_582.8;109.0642_95.7;109.1007_603.6;111.0799_141.5;111.1176_291.4;113.0593_89.5;121.064_179.0;121.0996_416.2;123.0801_135.3;123.1169_291.4;125.0602_124.9;125.0957_228.9;125.1303_131.1;126.0621_83.3;133.1006_374.6;135.0817_249.7;135.1172_312.2;136.12_145.7;137.1337_102.0;147.1168_333.0;149.0965_204.0;149.1331_270.6;161.0962_116.5;163.1108_249.7;163.1471_208.1;175.1111_457.9;217.158_95.7;230.1644_89.5;257.1874_133.2;272.2071_85.3;369.268_93.7;395.3671_437.1;411.3598_520.3;412.3626_145.7;413.375_312.2;414.3731_102.0 53 93 1833 1833_CNP0211215 0.6484854047737532 0.7033030743449222 InChI=1S/C29H48O2/c1-25(2)13-15-29(18-30)16-14-28(6)22(23(29)17-25)9-8-21-19-7-10-24(31)26(3,4)20(19)11-12-27(21,28)5/h9,19-21,23-24,30-31H,7-8,10-18H2,1-6H3 796.0;796.0;696.0;796.0;696.0;1856.0;1156.0;1056.0;796.0;796.0;696.0;1492.0;1392.0;1392.0;1492.0;1392.0;1144.0;1244.0;1044.0;1044.0;1244.0;1492.0;1144.0;1244.0;1044.0;796.0;1244.0;1492.0;1144.0;1044.0;1044.0;1492.0;1156.0;1392.0;1508.0;1244.0;1144.0;1244.0;1592.0;1144.0;1244.0;1044.0;1144.0;1244.0;1244.0;720.0;920.0;360.0;460.0 2 41.0391:[C]([C])[C];55.054:[C]([C])([C])[C];57.0698:[C]([C])([C])[C];69.0702:C([C])([C])([C])[C];71.0852:C([C])([C])([C])[C];79.0549:[C][C][C][C]([C])[C];81.0696:[C]([C])[C][C]([C])[C];82.0725:[C]([C])[C][C]([C])[C];83.0856:[C][C]C([C])([C])[C];85.0665:[C]([C])([C]([C])[C])[O];85.1014:[C][C]C([C])([C])[C];93.0696:[C](=[C])[C][C][C]([C])[C];95.0855:[C](=[C])[C][C][C]([C])[C];96.089:[C][C][C]([C])[C]([C])[C];97.0643:[C]([C][C][C][C])[C][O];97.1011:[C][C]C([C])([C])[C][C];107.085:[C]1[C]C([C])([C])[C][C][C]1;109.0642:[C]1[C][C][C][C]([C])[C]1[O];109.1007:[C]1[C]C([C])([C])[C][C][C]1;111.0799:[C]1[C][C][C][C]([C])[C]1[O];111.1176:[C]1[C]C([C])([C])[C][C][C]1;119.0851:[C]=1[C][C]C([C])([C])[C]([C])[C]1;121.0996:[C]1[C]C([C])([C])[C][C][C]1[C];123.0801:[C]1[C][C][C]([C])[C]([C])[C]1[O];123.1169:[C]1[C]C([C])([C])[C][C][C]1[C];125.0957:[C]1[C][C][C]C([C])([C])[C]1[O];125.1303:[C]1[C]C([C])([C])[C][C][C]1[C];133.1006:[C]=1[C][C]C([C])([C][C])[C]([C])[C]1;135.1172:[C]1[C]C([C])([C])[C][C][C]1[C][C];136.12:[C]1[C]C([C])([C])[C][C][C]1[C][C];137.1337:[C]1[C]C([C])([C])[C][C][C]1[C][C];147.1168:[C]=1[C][C]C([C])([C])C([C])([C][C])[C]1;149.1331:[C]1[C]C([C])([C])[C][C]C1([C][C])[C];163.1471:[C]=1[C][C]C([C])([C][C])C([C])([C][C])[C]1;173.1319:[C]1[C]C([C])([C])[C][C]2[C][C]([C])[C][C][C]12;186.1367:[C]1[C]C([C])([C])[C][C]2C(=[C])[C]([C])[C][C][C]12;201.1648:[C]([C])=C1[C]2[C]C([C])([C])[C][C][C]2[C][C][C]1[C];217.158:[C]([C])=C1[C]2[C][C]([C])[C][C]C2([C][C][C]1[C])[C][O];230.1644:[C]=1[C][C]C([C])([C])C2([C])[C][C]C([C][C])([C][O])[C]C12;255.2105:[C]=1[C][C]C([C])([C])C2([C])[C][C][C]3[C][C]C([C])([C])[C][C]3C12;257.1874:[C]=1[C][C]2[C]3[C][C][C]([C]([C])[C]3[C][C]C2([C])C([C])([C])[C]1)[O];257.2285:[C]=1[C][C]C([C])([C])C2([C])[C][C][C]3[C][C]C([C])([C])[C][C]3C12;272.2071:[C]=1[C][C]C([C])([C])C2([C])[C][C]C3([C][C][C]([C])[C][C]3C12)[C][O];351.2578:[C]=1[C][C]2[C]([C][C][C][O])[C][C][C]C2([C])C3([C])[C][C][C]4[C][C]C([C])([C])[C][C]4C13;369.268:[C]=1[C][C]2[C]([C][C][C][O])[C][C][C]C2([C])C3([C])[C][C]C4([C][C][C]([C])[C][C]4C13)[C][O];393.3476:[C]=1[C][C]2[C]3[C][C][C]C([C])([C])[C]3[C][C]C2([C])C4([C])[C][C]C5([C][C]C([C])([C])[C][C]5C14)[C];395.3671:[C]=1[C][C]2[C]3[C][C][C]C([C])([C])[C]3[C][C]C2([C])C4([C])[C][C]C5([C][C]C([C])([C])[C][C]5C14)[C];411.3598:[C]=1[C][C]2[C]3[C][C][C](C([C])([C])[C]3[C][C]C2([C])C4([C])[C][C]C5([C][C]C([C])([C])[C][C]5C14)[C])[O];412.3626:[C]=1[C][C]2[C]3[C][C][C](C([C])([C])[C]3[C][C]C2([C])C4([C])[C][C]C5([C][C]C([C])([C])[C][C]5C14)[C])[O] 428.365430776 CNP0245909 C29H48O2 41.0391:[C3H6-H]+;55.054:[C4H8-H]+;57.0698:[C4H8]+H+;69.0702:[C5H10-H]+;71.0852:[C5H10]+H+;79.0549:[C6H9-2H]+;81.0696:[C6H10-H]+;82.0725:[C6H10]+;83.0856:[C6H12-H]+;85.0665:[C5H10O-H]+;85.1014:[C6H12]+H+;93.0696:[C7H10-H]+;95.0855:[C7H10]+H+;96.089:[C7H12]+;97.0643:[C6H10O-H]+;97.1011:[C7H13]+;107.085:[C8H12-H]+;109.0642:[C7H11O-2H]+;109.1007:[C8H12]+H+;111.0799:[C7H11O]+;111.1176:[C8H12+2H]+H+;119.0851:[C9H12-H]+;121.0996:[C9H14-H]+;123.0801:[C8H13O-2H]+;123.1169:[C9H14]+H+;125.0957:[C8H14O-H]+;125.1303:[C9H14+2H]+H+;133.1006:[C10H14-H]+;135.1172:[C10H16-H]+;136.12:[C10H16]+;137.1337:[C10H16]+H+;147.1168:[C11H16-H]+;149.1331:[C11H18-H]+;163.1471:[C12H18]+H+;173.1319:[C13H19-2H]+;186.1367:[C14H20-2H]+;201.1648:[C15H22-H]+;217.158:[C15H23O-2H]+;230.1644:[C16H24O-2H]+;255.2105:[C19H28-H]+;257.1874:[C18H27O-2H]+;257.2285:[C19H28]+H+;272.2071:[C19H29O-H]+;351.2578:[C25H37O-2H]+;369.268:[C25H39O2-2H]+;393.3476:[C29H44]+H+;395.3671:[C29H44+2H]+H+;411.3598:[C29H46O]+H+;412.3626:[C29H46O+H]+H+ UHFFFAOYSA TYQRIATZYZSTNM 694.8715721114173 41.0391_122.8;55.054_129.0;57.0698_139.4;69.0702_160.3;71.0852_164.4;79.0549_174.8;81.0696_874.1;82.0725_83.3;83.0856_104.1;85.0665_87.4;85.1014_228.9;93.0696_541.1;95.0855_999.0;96.089_91.6;97.0643_181.1;97.1011_333.0;107.085_582.8;109.0642_95.7;109.1007_603.6;111.0799_141.5;111.1176_291.4;119.0851_160.3;121.0996_416.2;123.0801_135.3;123.1169_291.4;125.0957_228.9;125.1303_131.1;133.1006_374.6;135.1172_312.2;136.12_145.7;137.1337_102.0;147.1168_333.0;149.1331_270.6;163.1471_208.1;173.1319_228.9;186.1367_91.6;201.1648_118.6;217.158_95.7;230.1644_89.5;255.2105_99.9;257.1874_133.2;257.2285_93.7;272.2071_85.3;351.2578_124.9;369.268_93.7;393.3476_83.3;395.3671_437.1;411.3598_520.3;412.3626_145.7 49 93 1833 1833_CNP0245909 0.8850538316997315 0.6996866020874667 InChI=1S/C29H48O2/c1-19(2)8-7-9-20(3)25-12-13-26-24-11-10-22-18-23(31-21(4)30)14-16-28(22,5)27(24)15-17-29(25,26)6/h13,19-20,22-25,27H,7-12,14-18H2,1-6H3 796.0;796.0;348.0;796.0;348.0;1044.0;1144.0;1144.0;1044.0;1439.0;348.0;1244.0;1044.0;1056.0;896.0;1539.0;796.0;696.0;1244.0;1044.0;1256.0;1056.0;1056.0;1044.0;796.0;696.0;1244.0;1044.0;1256.0;1056.0;1592.0;1056.0;796.0;1492.0;1244.0;1044.0;1044.0;1044.0;1144.0;1244.0;1044.0;1044.0;1244.0;1256.0;1044.0;1244.0;1044.0;1520.0;808.0;1256.0;708.0;708.0;796.0;843.0;743.0;743.0;843.0 2 41.0391:[C]([C])[C];55.054:[C]([C])[C][C];57.0698:[C]([C])([C])[C];69.0702:[C]([C][C])[C][C];71.0852:[C]([C])[C]([C])[C];79.0549:[C]=1[C][C][C]([C])[C]1;81.0696:[C]=1[C][C][C]([C])[C]1;82.0725:[C]([C])[C]([C])[C][C];83.0856:[C]([C])[C]([C])[C][C];85.0665:[C]([C])O[C]([C])[C];85.1014:[C]([C][C])[C]([C])[C];91.0533:[C]=1[C][C]C([C])([C])[C]1;93.0696:[C]=1[C][C]C([C])([C])[C]1;95.0855:[C]1[C][C][C][C][C]1[C];96.089:[C]([C][C][C][C])[C][C];97.0643:[C][C][C]([C])O[C][C];97.1011:[C]([C][C][C][C])[C][C];101.0591:C([C])(=O)O[C]([C])[C];105.0698:[C]=1[C][C]([C][C])[C]([C])[C]1;107.085:[C]=1[C][C]([C][C])[C]([C])[C]1;109.0642:[C]1[C][C]([C][C][C]1[C])[O];109.1007:[C]1[C][C][C][C]([C])[C]1[C];111.0799:[C]1[C][C]([C][C][C]1[C])[O];111.1176:[C]([C][C][C]([C])[C])[C][C];113.0593:[C][C][C]([C])OC([C])=O;115.0755:[C][C][C]([C])OC([C])=O;119.0851:[C]=1[C][C]([C]([C])[C])[C]([C])[C]1;121.0996:[C]=1[C][C]([C]([C])[C])[C]([C])[C]1;123.0801:[C]1[C][C]([C][C]([C])[C]1[C])[O];123.1169:[C][C][C]1[C][C][C][C][C]1[C];125.0602:[C][C][C]([C][C])OC([C])=O;125.0957:[C]1[C][C]([C][C]([C])[C]1[C])[O];125.1303:[C]([C][C][C]([C])[C])[C]([C])[C];126.0621:C([C])(=O)O[C]([C])[C][C][C];131.0854:[C]=1[C][C]C2([C])[C][C][C][C]C12;133.1006:[C]=1[C][C]C2([C])[C][C][C][C]C12;135.1172:[C]([C])[C]([C])[C]1[C][C]=[C][C]1[C];136.12:[C]([C])[C]([C])[C]1[C][C]=[C][C]1[C];137.1337:[C]([C])[C]([C])[C]1[C][C]=[C][C]1[C];145.1001:[C]=1[C][C]C2([C])[C][C][C][C]([C])C12;147.1168:[C]=1[C][C]C2([C])[C][C][C][C]([C])C12;149.1331:[C]([C])[C]([C])[C]1[C][C]=[C]C1([C])[C];159.1165:[C]=1[C][C]([C][C])C2([C])[C][C][C][C]C12;163.1108:[C]1[C][C]2[C][C]([C][C]C2([C])[C][C]1)[O];163.1471:[C]([C])[C]([C])[C]1[C][C]=[C]C1([C])[C][C];173.1319:[C]=1[C][C]([C]([C])[C])C2([C])[C][C][C][C]C12;201.1648:[C]1[C][C][C]([C])[C]2[C][C]C3([C])[C][C][C]=C3[C]12;230.1644:[C]1[C][C]2[C][C]([C][C]C2([C])[C]3[C][C][C]([C])[C][C]13)[O];255.2105:[C]1[C][C]2[C][C][C][C]C2([C])[C]3[C][C]C4([C])[C][C][C]=C4[C]13;257.1874:[C]1[C][C]2[C][C]([C][C]C2([C])[C]3[C][C][C]([C])C(=[C][C])[C]13)[O];257.2285:[C]1[C][C]2[C][C][C][C]C2([C])[C]3[C][C]C4([C])[C][C][C]=C4[C]13;272.2071:[C]1[C][C]2[C][C]([C][C]C2([C])[C]3[C][C]C4([C])[C][C][C]=C4[C]13)[O];369.268:[C][C][C][C][C]1[C][C]=C2[C]3[C][C][C]4[C][C]([C][C]C4([C])[C]3[C][C]C12[C])OC([C])=O;411.3598:[C]([C][C][C]([C])[C]1[C][C]=C2[C]3[C][C][C]4[C][C]([C][C]C4([C])[C]3[C][C]C12[C])O[C][C])[C]([C])[C];412.3626:[C]([C][C][C]([C])[C]1[C][C]=C2[C]3[C][C][C]4[C][C]([C][C]C4([C])[C]3[C][C]C12[C])O[C][C])[C]([C])[C];413.375:[C]([C][C][C]([C])[C]1[C][C]=C2[C]3[C][C][C]4[C][C]([C][C]C4([C])[C]3[C][C]C12[C])O[C][C])[C]([C])[C];414.3731:[C]([C][C][C]([C])[C]1[C][C]=C2[C]3[C][C][C]4[C][C]([C][C]C4([C])[C]3[C][C]C12[C])O[C][C])[C]([C])[C] 428.365430776 CNP0018926 C29H48O2 41.0391:[C3H6-H]+;55.054:[C4H8-H]+;57.0698:[C4H9]+;69.0702:[C5H10-H]+;71.0852:[C5H11]+;79.0549:[C6H7]+;81.0696:[C6H7+H]+H+;82.0725:[C6H11-H]+;83.0856:[C6H11]+;85.0665:[C5H8O]+H+;85.1014:[C6H13]+;91.0533:[C7H9-2H]+;93.0696:[C7H9]+;95.0855:[C7H11]+;96.089:[C7H14-2H]+;97.0643:[C6H10O-H]+;97.1011:[C7H14-H]+;101.0591:[C5H8O2]+H+;105.0698:[C8H11-2H]+;107.085:[C8H11]+;109.0642:[C7H11O-2H]+;109.1007:[C8H13]+;111.0799:[C7H11O]+;111.1176:[C8H15]+;113.0593:[C6H10O2-H]+;115.0755:[C6H10O2]+H+;119.0851:[C9H13-2H]+;121.0996:[C9H13]+;123.0801:[C8H13O-2H]+;123.1169:[C9H15]+;125.0602:[C7H11O2-2H]+;125.0957:[C8H13O]+;125.1303:[C9H18-H]+;126.0621:[C7H11O2-H]+;131.0854:[C10H13-2H]+;133.1006:[C10H13]+;135.1172:[C10H15]+;136.12:[C10H15]+H+;137.1337:[C10H15+H]+H+;145.1001:[C11H15-2H]+;147.1168:[C11H15]+;149.1331:[C11H17]+;159.1165:[C12H17-2H]+;163.1108:[C11H17O-2H]+;163.1471:[C12H19]+;173.1319:[C13H19-2H]+;201.1648:[C15H21]+;230.1644:[C16H24O-2H]+;255.2105:[C19H28-H]+;257.1874:[C18H27O-2H]+;257.2285:[C19H28]+H+;272.2071:[C19H28O]+;369.268:[C25H38O2-H]+;411.3598:[C29H48O-H]+;412.3626:[C29H48O]+;413.375:[C29H48O]+H+;414.3731:[C29H48O+H]+H+ UHFFFAOYSA AUNGBPWQFCPOKI 691.2984556916205 41.0391_122.8;55.054_129.0;57.0698_139.4;69.0702_160.3;71.0852_164.4;79.0549_174.8;81.0696_874.1;82.0725_83.3;83.0856_104.1;85.0665_87.4;85.1014_228.9;91.0533_179.0;93.0696_541.1;95.0855_999.0;96.089_91.6;97.0643_181.1;97.1011_333.0;101.0591_147.8;105.0698_707.6;107.085_582.8;109.0642_95.7;109.1007_603.6;111.0799_141.5;111.1176_291.4;113.0593_89.5;115.0755_137.4;119.0851_160.3;121.0996_416.2;123.0801_135.3;123.1169_291.4;125.0602_124.9;125.0957_228.9;125.1303_131.1;126.0621_83.3;131.0854_228.9;133.1006_374.6;135.1172_312.2;136.12_145.7;137.1337_102.0;145.1001_374.6;147.1168_333.0;149.1331_270.6;159.1165_478.7;163.1108_249.7;163.1471_208.1;173.1319_228.9;201.1648_118.6;230.1644_89.5;255.2105_99.9;257.1874_133.2;257.2285_93.7;272.2071_85.3;369.268_93.7;411.3598_520.3;412.3626_145.7;413.375_312.2;414.3731_102.0 57 93 1833 1833_CNP0018926 0.7041124441716325 0.6984601963499696 InChI=1S/C29H48O2/c1-25(2)13-10-18-11-15-28(6)20(19(18)16-25)8-9-22-27(5)14-12-23(31)26(3,4)24(27)21(30)17-29(22,28)7/h8,18-19,21-24,30-31H,9-17H2,1-7H3 796.0;796.0;696.0;796.0;696.0;1492.0;1156.0;1056.0;796.0;796.0;696.0;1856.0;1244.0;1044.0;1044.0;1492.0;1144.0;1856.0;1244.0;796.0;1492.0;696.0;1392.0;1256.0;1056.0;1244.0;796.0;1044.0;696.0;1492.0;1392.0;1392.0;796.0;1492.0;1392.0;1492.0;1492.0;1308.0;1244.0;1592.0;1492.0;1492.0;1592.0;1492.0;796.0;1056.0;1244.0;720.0;920.0;360.0;460.0 2 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428.365430776 CNP0273454 C29H48O2 41.0391:[C3H6-H]+;55.054:[C4H8-H]+;57.0698:[C4H8]+H+;69.0702:[C5H10-H]+;71.0852:[C5H10]+H+;79.0549:[C6H8-H]+;81.0696:[C6H10-H]+;82.0725:[C6H10]+;83.0856:[C6H12-H]+;85.0665:[C5H10O-H]+;85.1014:[C6H12]+H+;91.0533:[C7H9-2H]+;93.0696:[C7H11-2H]+;95.0855:[C7H11]+;96.089:[C7H11]+H+;97.0643:[C6H10O-H]+;97.1011:[C7H11+H]+H+;105.0698:[C8H11-2H]+;107.085:[C8H13-2H]+;109.1007:[C8H14-H]+;111.0799:[C7H12O-H]+;111.1176:[C8H14]+H+;115.0755:[C6H11O2]+;119.0851:[C9H13-2H]+;121.0996:[C9H13]+;123.0801:[C8H13O-2H]+;123.1169:[C9H16-H]+;125.0957:[C8H13O]+;125.1303:[C9H16]+H+;133.1006:[C10H14-H]+;135.1172:[C10H15]+;136.12:[C10H15]+H+;137.1337:[C10H18-H]+;147.1168:[C11H16-H]+;149.1331:[C11H17]+;159.1165:[C12H16-H]+;163.1108:[C11H16O-H]+;163.1471:[C12H18]+H+;173.1319:[C13H19-2H]+;186.1367:[C14H20-2H]+;201.1648:[C15H22-H]+;217.158:[C15H22O-H]+;230.1644:[C16H24O-2H]+;257.1874:[C18H26O-H]+;257.2285:[C19H30-H]+;272.2071:[C19H28O]+;369.268:[C25H39O2-2H]+;393.3476:[C29H44]+H+;395.3671:[C29H44+2H]+H+;411.3598:[C29H46O]+H+;412.3626:[C29H46O+H]+H+ UHFFFAOYSA ZCDFOJNVDFMZDE 690.0867526379194 41.0391_122.8;55.054_129.0;57.0698_139.4;69.0702_160.3;71.0852_164.4;79.0549_174.8;81.0696_874.1;82.0725_83.3;83.0856_104.1;85.0665_87.4;85.1014_228.9;91.0533_179.0;93.0696_541.1;95.0855_999.0;96.089_91.6;97.0643_181.1;97.1011_333.0;105.0698_707.6;107.085_582.8;109.1007_603.6;111.0799_141.5;111.1176_291.4;115.0755_137.4;119.0851_160.3;121.0996_416.2;123.0801_135.3;123.1169_291.4;125.0957_228.9;125.1303_131.1;133.1006_374.6;135.1172_312.2;136.12_145.7;137.1337_102.0;147.1168_333.0;149.1331_270.6;159.1165_478.7;163.1108_249.7;163.1471_208.1;173.1319_228.9;186.1367_91.6;201.1648_118.6;217.158_95.7;230.1644_89.5;257.1874_133.2;257.2285_93.7;272.2071_85.3;369.268_93.7;393.3476_83.3;395.3671_437.1;411.3598_520.3;412.3626_145.7 51 93 1833 1833_CNP0273454 0.8918454048157225 0.6981758178294738 InChI=1S/C29H48O2/c1-19(8-7-14-25(2,3)31)20-9-10-21-22-11-12-23-26(4,5)24(30)13-15-29(23)18-28(22,29)17-16-27(20,21)6/h7,14,19-24,30-31H,8-13,15-18H2,1-6H3 696.0;960.0;1044.0;1060.0;696.0;896.0;908.0;708.0;1156.0;708.0;808.0;348.0;1244.0;1044.0;1144.0;1144.0;1244.0;1044.0;1044.0;1392.0;1144.0;1244.0;1492.0;908.0;1492.0;708.0;720.0;796.0;920.0;808.0;360.0;460.0;1156.0;1244.0;1044.0;1044.0;1144.0;1492.0;1156.0;1056.0;1044.0;1244.0;1044.0;1492.0;1044.0;1156.0;1244.0;1256.0 2 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428.365430776 CNP0146847 C29H48O2 41.0391:[C3H4]+H+;55.054:[C4H7]+;57.0698:[C4H7+H]+H+;69.0702:[C5H8]+H+;71.0852:[C5H8+2H]+H+;79.0549:[C6H9-2H]+;81.0696:[C6H9]+;82.0725:[C6H9]+H+;83.0856:[C6H9+H]+H+;85.0665:[C5H9O]+;85.1014:[C6H11+H]+H+;93.0696:[C7H11-2H]+;95.0855:[C7H11]+;96.089:[C7H11]+H+;97.0643:[C6H8O]+H+;97.1011:[C7H11+H]+H+;105.0698:[C8H10-H]+;107.085:[C8H13-2H]+;109.0642:[C7H10O-H]+;109.1007:[C8H13]+;111.0799:[C7H12O-H]+;111.1176:[C8H13+H]+H+;121.0996:[C9H14-H]+;123.0801:[C8H13O-2H]+;123.1169:[C9H15]+;125.0957:[C8H13O]+;125.1303:[C9H15+H]+H+;133.1006:[C10H14-H]+;135.1172:[C10H16-H]+;136.12:[C10H16]+;137.1337:[C10H17]+;147.1168:[C11H17-2H]+;149.1331:[C11H17]+;163.1108:[C11H16O-H]+;163.1471:[C12H19]+;173.1319:[C13H18-H]+;175.1111:[C12H17O-2H]+;186.1367:[C14H20-2H]+;201.1648:[C15H21]+;255.2105:[C19H28-H]+;257.1874:[C18H27O-2H]+;257.2285:[C19H29]+;272.2071:[C19H29O-H]+;369.268:[C25H39O2-2H]+;393.3476:[C29H44]+H+;395.3671:[C29H44+2H]+H+;411.3598:[C29H46O]+H+;412.3626:[C29H46O+H]+H+ UHFFFAOYSA KBZQRWHZQNUGTB 689.8057833704444 41.0391_122.8;55.054_129.0;57.0698_139.4;69.0702_160.3;71.0852_164.4;79.0549_174.8;81.0696_874.1;82.0725_83.3;83.0856_104.1;85.0665_87.4;85.1014_228.9;93.0696_541.1;95.0855_999.0;96.089_91.6;97.0643_181.1;97.1011_333.0;105.0698_707.6;107.085_582.8;109.0642_95.7;109.1007_603.6;111.0799_141.5;111.1176_291.4;121.0996_416.2;123.0801_135.3;123.1169_291.4;125.0957_228.9;125.1303_131.1;133.1006_374.6;135.1172_312.2;136.12_145.7;137.1337_102.0;147.1168_333.0;149.1331_270.6;163.1108_249.7;163.1471_208.1;173.1319_228.9;175.1111_457.9;186.1367_91.6;201.1648_118.6;255.2105_99.9;257.1874_133.2;257.2285_93.7;272.2071_85.3;369.268_93.7;393.3476_83.3;395.3671_437.1;411.3598_520.3;412.3626_145.7 48 93 1833 1833_CNP0146847 0.8640272680036654 0.6976988518026377 InChI=1S/C29H48O2/c1-17(2)19-9-8-18-12-15-28(6)20(25(18)19)10-11-21-27(5)14-13-23(30)26(3,4)22(27)16-24(31)29(21,28)7/h18-25,30-31H,1,8-16H2,2-7H3 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428.365430776 CNP0175507 C29H48O2 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HTNJIJNQTWONSZ 689.3345354191681 41.0391_122.8;55.054_129.0;57.0698_139.4;69.0702_160.3;71.0852_164.4;79.0549_174.8;81.0696_874.1;82.0725_83.3;83.0856_104.1;85.0665_87.4;85.1014_228.9;91.0533_179.0;93.0696_541.1;95.0855_999.0;96.089_91.6;97.0643_181.1;97.1011_333.0;105.0698_707.6;107.085_582.8;109.1007_603.6;111.0799_141.5;111.1176_291.4;119.0851_160.3;121.0996_416.2;123.0801_135.3;123.1169_291.4;125.0957_228.9;125.1303_131.1;133.1006_374.6;135.1172_312.2;136.12_145.7;137.1337_102.0;147.1168_333.0;149.1331_270.6;159.1165_478.7;163.1108_249.7;163.1471_208.1;173.1319_228.9;201.1648_118.6;255.2105_99.9;257.1874_133.2;257.2285_93.7;272.2071_85.3;369.268_93.7;393.3476_83.3;395.3671_437.1;411.3598_520.3;412.3626_145.7 48 93 1833 1833_CNP0175507 0.7433469464059607 0.6966539488852848 InChI=1S/C29H48O2/c1-18(2)23(30)11-7-19(3)20-8-9-21-22-10-12-24-26(4,5)25(31)13-14-29(24)17-28(22,29)16-15-27(20,21)6/h19-25,30-31H,1,7-17H2,2-6H3 348.0;796.0;1044.0;696.0;808.0;1144.0;908.0;708.0;1156.0;708.0;808.0;348.0;1244.0;1044.0;1144.0;1144.0;1244.0;1044.0;1044.0;1244.0;1044.0;1244.0;1492.0;908.0;1492.0;708.0;720.0;796.0;920.0;808.0;360.0;460.0;1156.0;1244.0;1044.0;1044.0;1144.0;1492.0;1156.0;1056.0;1044.0;1492.0;1156.0;1492.0;1244.0;1156.0;1244.0;1256.0 2 41.0391:[C](=[C])[C];55.054:[C][C][C][C];57.0698:[C][C][C][C];69.0702:C(=[C])([C])[C][C];71.0852:[C][C][C][C][C];79.0549:[C]([C])[C]C(=[C])[C];81.0696:[C]([C])[C]C(=[C])[C];82.0725:[C]([C])[C]C(=[C])[C];83.0856:[C]([C])[C]C(=[C])[C];85.0665:C(=[C])([C])[C]([C])[O];85.1014:[C][C][C][C]([C])[C];93.0696:[C]1[C][C]C([C])([C])[C]1;95.0855:[C]1[C][C]C([C])([C])[C]1;96.089:[C]1[C][C]C([C])([C])[C]1;97.0643:[C]([C][C]([C])[C])[C][O];97.1011:[C][C][C][C]([C])[C][C];105.0698:[C]1[C][C]C2([C])[C][C]2[C]1;107.085:[C]([C][C][C])[C]C(=[C])[C];109.0642:[C]([C][C][O])[C]1[C][C]1[C];109.1007:[C]([C][C][C])[C]C(=[C])[C];111.0799:[C]([C][C][C])[C]([C]=[C])[O];111.1176:[C]([C][C][C])[C]C(=[C])[C];121.0996:[C]([C][C]([C])[C])[C]C(=[C])[C];123.0801:[C]([C][C]([C])[C])[C]([C]=[C])[O];123.1169:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;125.0957:[C]([C][C]([C])[C])[C]([C]=[C])[O];125.1303:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;133.1006:[C]1[C][C]C2([C])[C]C2([C][C])[C]1;135.1172:[C]([C][C]([C])[C][C])[C]C(=[C])[C];136.12:[C]([C][C]([C])[C][C])[C]C(=[C])[C];137.1337:[C]1[C][C]([C]([C])[C])C([C])([C])[C]1;147.1168:[C]1[C][C]C2([C])[C][C]2[C]1[C]([C])[C];149.1331:[C][C][C][C]([C])[C][C][C]C(=[C])[C];163.1108:[C]1[C][C]C2([C])[C]C2([C][C][C][O])[C]1;163.1471:[C]1[C][C]([C]([C])[C][C])C([C])([C][C])[C]1;173.1319:[C]1[C][C][C]2[C]C32[C][C][C]C([C])([C])[C]13;175.1111:[C]1[C][C][C]2[C]C32[C][C][C]([C]([C])[C]13)[O];186.1367:[C]1[C][C]C2([C])[C]C32[C][C][C]C([C])([C])[C]13;201.1648:[C]1[C][C]C2([C])[C][C]C34[C][C]4[C][C][C][C]3[C]12;255.2105:[C]1[C][C]2[C]([C])[C]([C])[C][C]C32[C]C43[C][C][C]C([C])([C])[C]14;257.1874:[C]1[C][C]C2([C])[C][C]C34[C]C4([C][C][C][O])[C][C][C][C]3[C]12;257.2285:[C]1[C][C]([C]([C])[C])C2([C])[C][C]C34[C]C4([C])[C][C][C][C]3[C]12;272.2071:[C]1[C][C]C2([C])[C][C]C3([C]C43[C][C][C](C([C])([C])[C]4)[O])[C][C]12;369.268:[C]1[C][C]([C]([C])[C][C][C]([C]=[C])[O])C2([C])[C][C]C34[C]C4([C][C][C][O])[C][C][C][C]3[C]12;393.3476:[C]1[C][C]([C]([C])[C][C][C]C(=[C])[C])C2([C])[C][C]C34[C]C54[C][C][C]C([C])([C])[C]5[C][C][C]3[C]12;395.3671:[C]1[C][C]([C]([C])[C][C][C]C(=[C])[C])C2([C])[C][C]C34[C]C54[C][C][C]C([C])([C])[C]5[C][C][C]3[C]12;411.3598:[C]1[C][C]([C]([C])[C][C][C]C(=[C])[C])C2([C])[C][C]C34[C]C54[C][C][C](C([C])([C])[C]5[C][C][C]3[C]12)[O];412.3626:[C]1[C][C]([C]([C])[C][C][C]C(=[C])[C])C2([C])[C][C]C34[C]C54[C][C][C](C([C])([C])[C]5[C][C][C]3[C]12)[O] 428.365430776 CNP0136438 C29H48O2 41.0391:[C3H5]+;55.054:[C4H8-H]+;57.0698:[C4H8]+H+;69.0702:[C5H7+H]+H+;71.0852:[C5H9+H]+H+;79.0549:[C6H9-2H]+;81.0696:[C6H9]+;82.0725:[C6H9]+H+;83.0856:[C6H9+H]+H+;85.0665:[C5H9O]+;85.1014:[C6H11+H]+H+;93.0696:[C7H11-2H]+;95.0855:[C7H11]+;96.089:[C7H11]+H+;97.0643:[C6H11O-2H]+;97.1011:[C7H13]+;105.0698:[C8H10-H]+;107.085:[C8H13-2H]+;109.0642:[C7H10O-H]+;109.1007:[C8H13]+;111.0799:[C7H12O-H]+;111.1176:[C8H13+H]+H+;121.0996:[C9H14-H]+;123.0801:[C8H13O-2H]+;123.1169:[C9H15]+;125.0957:[C8H13O]+;125.1303:[C9H15+H]+H+;133.1006:[C10H14-H]+;135.1172:[C10H16-H]+;136.12:[C10H16]+;137.1337:[C10H17]+;147.1168:[C11H16-H]+;149.1331:[C11H18-H]+;163.1108:[C11H16O-H]+;163.1471:[C12H21-2H]+;173.1319:[C13H18-H]+;175.1111:[C12H17O-2H]+;186.1367:[C14H20-2H]+;201.1648:[C15H21]+;255.2105:[C19H28-H]+;257.1874:[C18H27O-2H]+;257.2285:[C19H29]+;272.2071:[C19H29O-H]+;369.268:[C25H39O2-2H]+;393.3476:[C29H44]+H+;395.3671:[C29H44+2H]+H+;411.3598:[C29H46O]+H+;412.3626:[C29H46O+H]+H+ UHFFFAOYSA WDGHOCRUYGWLGY 688.302159251097 41.0391_122.8;55.054_129.0;57.0698_139.4;69.0702_160.3;71.0852_164.4;79.0549_174.8;81.0696_874.1;82.0725_83.3;83.0856_104.1;85.0665_87.4;85.1014_228.9;93.0696_541.1;95.0855_999.0;96.089_91.6;97.0643_181.1;97.1011_333.0;105.0698_707.6;107.085_582.8;109.0642_95.7;109.1007_603.6;111.0799_141.5;111.1176_291.4;121.0996_416.2;123.0801_135.3;123.1169_291.4;125.0957_228.9;125.1303_131.1;133.1006_374.6;135.1172_312.2;136.12_145.7;137.1337_102.0;147.1168_333.0;149.1331_270.6;163.1108_249.7;163.1471_208.1;173.1319_228.9;175.1111_457.9;186.1367_91.6;201.1648_118.6;255.2105_99.9;257.1874_133.2;257.2285_93.7;272.2071_85.3;369.268_93.7;393.3476_83.3;395.3671_437.1;411.3598_520.3;412.3626_145.7 48 93 1833 1833_CNP0136438 0.7403267707724107 0.6960592757200214 InChI=1S/C29H48O2/c1-7-20(18(2)3)9-8-19(4)22-10-11-23-21-12-17-29-26(31-29)25(30)14-16-28(29,6)24(21)13-15-27(22,23)5/h18-24,26H,7-17H2,1-6H3 796.0;796.0;696.0;796.0;696.0;1244.0;1044.0;896.0;796.0;1492.0;348.0;1244.0;1044.0;896.0;1392.0;796.0;1516.0;1244.0;1416.0;1044.0;1392.0;796.0;1404.0;1492.0;1244.0;1392.0;1044.0;696.0;1392.0;796.0;796.0;1244.0;1492.0;1044.0;1044.0;1044.0;1244.0;1492.0;1044.0;1516.0;1416.0;1044.0;1516.0;1144.0;1244.0;1068.0;796.0;1563.0;820.0;720.0;720.0;820.0 2 41.0391:[C]([C])[C];55.054:[C]([C])[C][C];57.0698:[C]([C])[C][C];69.0702:[C]([C])([C])[C][C];71.0852:[C]([C])([C])[C][C];79.0549:[C]1[C][C][C]([C])[C]1;81.0696:[C]1[C][C][C]([C])[C]1;82.0725:[C]([C])([C])[C]([C])[C];83.0856:[C]([C])([C])[C]([C])[C];85.0665:[C]([C][C]=O)[C][C];85.1014:[C]([C])[C][C]([C])[C];93.0696:[C]1[C][C]C([C])([C])[C]1;95.0855:[C]1[C][C]C([C])([C])[C]1;96.089:[C]([C])[C]([C])[C]([C])[C];97.0643:[C]([C][C]=O)[C]([C])[C];97.1011:[C]([C])[C]([C])[C]([C])[C];107.0494:[C]1[C]C([C][C][C]1[C])=O;107.085:[C]1[C][C]([C][C])[C]([C])[C]1;109.0642:[C]1[C]C([C][C][C]1[C])=O;109.1007:[C]1[C][C]([C][C])[C]([C])[C]1;111.0799:[C]([C][C]=O)[C]([C])[C][C];111.1176:[C]([C][C][C])[C][C]([C])[C];113.0593:[C]([C]C([C][O])=O)[C][C];121.064:[C]1[C][C][C][C]([C])C12[C]O2;121.0996:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;123.0801:[C]1[C][C][C][C]([C])C12[C]O2;123.1169:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;125.0602:[C]1[C]C([C]2[C]([C]1[C])O2)=O;125.0957:[C][C][C][C]([C])[C][C][C]=O;125.1303:[C]([C][C][C])[C]([C])[C]([C])[C];126.0621:[C]1[C]C([C]2[C]([C]1[C])O2)=O;133.1006:[C]1[C][C]C2([C])[C][C][C][C][C]12;135.0817:[C]1[C][C][C]([C])[C]([C])C12[C]O2;135.1172:[C]1[C][C]C2([C])[C][C][C][C][C]12;136.12:[C]1[C][C]C2([C])[C][C][C][C][C]12;137.1337:[C]1[C][C]([C]([C])[C])C([C])([C])[C]1;147.1168:[C]1[C][C]C2([C])[C][C][C][C]([C])[C]12;149.0965:[C]([C])C1([C])[C][C][C][C]C21[C]O2;149.1331:[C]1[C][C]C2([C])[C][C][C][C]([C])[C]12;161.0962:[C]1[C]C([C][C]2[C][C][C][C]C12[C])=O;163.1108:[C]1[C]C([C][C]2[C][C][C][C]C12[C])=O;163.1471:[C]1[C][C]([C][C])C2([C])[C][C][C][C][C]12;175.1111:[C]1[C]C([C][C]2[C][C][C][C]([C])C12[C])=O;230.1644:[C]1[C][C]C2([C])[C][C][C]3[C]([C][C]C4([C]O4)[C]3[C])[C]12;257.1874:[C]1[C][C]([C][C])C2([C])[C][C][C]3[C]([C][C]C4([C]O4)[C]3[C])[C]12;272.2071:[C]1[C][C]C2([C])[C][C][C]3[C]([C][C][C]4[C]C([C][C]C34[C])=O)[C]12;369.268:[C]([C][C]([C])[C]1[C][C][C]2[C]3[C][C]C45[C](C([C][C]C4([C])[C]3[C][C]C12[C])=O)O5)[C][C];395.3671:[C]([C])[C]([C][C][C]([C])[C]1[C][C][C]2[C]3[C][C][C]4[C][C][C][C]C4([C])[C]3[C][C]C12[C])[C]([C])[C];411.3598:[C]([C])[C]([C][C][C]([C])[C]1[C][C][C]2[C]3[C][C][C]4[C]C([C][C]C4([C])[C]3[C][C]C12[C])=O)[C]([C])[C];412.3626:[C]([C])[C]([C][C][C]([C])[C]1[C][C][C]2[C]3[C][C][C]4[C]C([C][C]C4([C])[C]3[C][C]C12[C])=O)[C]([C])[C];413.375:[C]([C])[C]([C][C][C]([C])[C]1[C][C][C]2[C]3[C][C][C]4[C]C([C][C]C4([C])[C]3[C][C]C12[C])=O)[C]([C])[C];414.3731:[C]([C])[C]([C][C][C]([C])[C]1[C][C][C]2[C]3[C][C][C]4[C]C([C][C]C4([C])[C]3[C][C]C12[C])=O)[C]([C])[C] 428.365430776 CNP0018223 C29H48O2 41.0391:[C3H6-H]+;55.054:[C4H8-H]+;57.0698:[C4H8]+H+;69.0702:[C5H10-H]+;71.0852:[C5H10]+H+;79.0549:[C6H9-2H]+;81.0696:[C6H9]+;82.0725:[C6H12-2H]+;83.0856:[C6H12-H]+;85.0665:[C5H7O+H]+H+;85.1014:[C6H13]+;93.0696:[C7H11-2H]+;95.0855:[C7H11]+;96.089:[C7H14-2H]+;97.0643:[C6H8O]+H+;97.1011:[C7H14-H]+;107.0494:[C7H8O-H]+;107.085:[C8H13-2H]+;109.0642:[C7H8O]+H+;109.1007:[C8H13]+;111.0799:[C7H10O]+H+;111.1176:[C8H16-H]+;113.0593:[C6H8O2]+H+;121.064:[C8H10O-H]+;121.0996:[C9H15-2H]+;123.0801:[C8H10O]+H+;123.1169:[C9H15]+;125.0602:[C7H8O2]+H+;125.0957:[C8H12O]+H+;125.1303:[C9H18-H]+;126.0621:[C7H8O2+H]+H+;133.1006:[C10H15-2H]+;135.0817:[C9H12O-H]+;135.1172:[C10H15]+;136.12:[C10H15]+H+;137.1337:[C10H17]+;147.1168:[C11H17-2H]+;149.0965:[C10H14O-H]+;149.1331:[C11H17]+;161.0962:[C11H14O-H]+;163.1108:[C11H14O]+H+;163.1471:[C12H19]+;175.1111:[C12H16O-H]+;230.1644:[C16H23O-H]+;257.1874:[C18H27O-2H]+;272.2071:[C19H27O]+H+;369.268:[C25H38O2-H]+;395.3671:[C29H48-H]+;411.3598:[C29H48O-H]+;412.3626:[C29H48O]+;413.375:[C29H48O]+H+;414.3731:[C29H48O+H]+H+ UHFFFAOYSA IQHSSMRHHLFEIP 687.7146152856111 41.0391_122.8;55.054_129.0;57.0698_139.4;69.0702_160.3;71.0852_164.4;79.0549_174.8;81.0696_874.1;82.0725_83.3;83.0856_104.1;85.0665_87.4;85.1014_228.9;93.0696_541.1;95.0855_999.0;96.089_91.6;97.0643_181.1;97.1011_333.0;107.0494_291.4;107.085_582.8;109.0642_95.7;109.1007_603.6;111.0799_141.5;111.1176_291.4;113.0593_89.5;121.064_179.0;121.0996_416.2;123.0801_135.3;123.1169_291.4;125.0602_124.9;125.0957_228.9;125.1303_131.1;126.0621_83.3;133.1006_374.6;135.0817_249.7;135.1172_312.2;136.12_145.7;137.1337_102.0;147.1168_333.0;149.0965_204.0;149.1331_270.6;161.0962_116.5;163.1108_249.7;163.1471_208.1;175.1111_457.9;230.1644_89.5;257.1874_133.2;272.2071_85.3;369.268_93.7;395.3671_437.1;411.3598_520.3;412.3626_145.7;413.375_312.2;414.3731_102.0 52 93 1833 1833_CNP0018223 0.6389165516253164 0.6960297558563394 InChI=1S/C29H48O2/c1-18-8-11-26(4)14-15-29(7)24(19(26)16-18)20(30)17-22-27(5)12-10-23(31)25(2,3)21(27)9-13-28(22,29)6/h8,19-24,30-31H,9-17H2,1-7H3 696.0;696.0;1256.0;696.0;1256.0;1492.0;1156.0;1056.0;1056.0;796.0;1256.0;1244.0;1044.0;1144.0;1244.0;1492.0;1392.0;1244.0;796.0;1492.0;696.0;1392.0;1392.0;1244.0;796.0;1244.0;696.0;1044.0;1256.0;1856.0;796.0;696.0;696.0;1856.0;1156.0;1244.0;1856.0;1144.0;1256.0;1156.0;1856.0;1156.0;1244.0;1056.0;1144.0;1244.0;720.0;920.0;360.0;460.0 2 41.0391:[C]([C])=[C];55.054:C([C])(=[C])[C];57.0698:[C]([C])([C])[C];69.0702:[C][C]=C([C])[C];71.0852:[C]([C])[C]([C])[C];79.0549:C([C])(=[C])[C][C][C];81.0696:[C][C][C][C]([C])[C];82.0725:[C][C][C][C]([C])[C];83.0856:[C][C][C][C]([C])[C];85.0665:[C]([C])([C]([C])[C])[O];85.1014:[C][C][C][C]([C])[C];91.0533:[C]1[C]=[C][C][C][C]1[C];93.0696:[C]1[C]=[C][C][C][C]1[C];95.0855:[C]1[C]=[C][C][C][C]1[C];96.089:[C]1[C]=[C][C][C][C]1[C];97.0643:[C]([C][C][C]([C])[C])[O];97.1011:[C][C]C([C])([C])[C][C];105.0698:[C]1[C]=[C][C][C]C1([C])[C];107.085:[C]1[C]=C([C])[C][C][C]1[C];109.0642:C([C])(=[C])[C][C][C][C][O];109.1007:[C]1[C]=C([C])[C][C][C]1[C];111.0799:C([C])(=[C])[C][C][C][C][O];111.1176:[C]([C])[C]([C])[C]([C])[C][C];119.0851:[C]1[C]=[C][C][C]C1([C])[C][C];121.0996:[C]1[C]=C([C])[C][C]C1([C])[C];123.0801:[C]1[C][C]([C]([C])[C][C]1[C])[O];123.1169:[C]1[C]=C([C])[C][C]C1([C])[C];125.0957:[C]1[C][C]([C]([C])[C][C]1[C])[O];125.1303:[C]1[C][C]C([C])([C])[C][C]1[C];133.1006:[C]([C])C1([C])[C][C][C]([C])[C][C]1;135.1172:[C]1[C]=C([C])[C][C]C1([C])[C][C];136.12:[C]1[C]=C([C])[C][C]C1([C])[C][C];137.1337:[C]1[C]=C([C])[C][C]C1([C])[C][C];147.1168:[C]([C])C1([C])[C][C][C]([C])[C][C]1[C];149.1331:[C]1[C][C]C([C])([C])[C]([C][C])[C]1[C];159.1165:[C]1[C]=[C][C][C]2[C][C]([C])[C][C]C12[C];163.1108:[C]([C])C1([C])[C][C][C]([C])[C]([C]1)[C][O];163.1471:[C]1[C]=[C][C][C]2[C][C]([C])[C][C]C12[C];186.1367:[C]1[C]=C([C])[C][C]2[C]([C])[C]([C])[C][C]C12[C];201.1648:[C]1[C]=C([C])[C][C]2[C]([C][C])[C]([C])[C][C]C12[C];217.158:[C]([C])C1([C])[C][C]C2([C])[C]([C]1)[C]([C][C][C]2[C])[O];255.2105:[C]1[C]=C([C])[C][C]2[C]3[C][C][C]C([C])([C])C3([C])[C][C]C12[C];257.1874:[C]1[C]=[C][C][C]2[C]3[C]([C][C]C([C])([C])C3([C])[C][C]C12[C])[O];257.2285:[C]1[C]=C([C])[C][C]2[C]3[C][C][C]C([C])([C])C3([C])[C][C]C12[C];272.2071:[C]1[C]=[C][C][C]2[C]3[C]([C][C]C([C])([C][C])C3([C])[C][C]C12[C])[O];369.268:[C]1[C]=[C][C][C]2[C]3[C]([C][C]4C([C])([C][C][C][O])[C][C][C]C4([C])C3([C])[C][C]C12[C])[O];393.3476:[C]1[C]=C([C])[C][C]2[C]3[C][C][C]4C5([C])[C][C][C]C([C])([C])[C]5[C][C]C4([C])C3([C])[C][C]C12[C];395.3671:[C]1[C]=C([C])[C][C]2[C]3[C][C][C]4C5([C])[C][C][C]C([C])([C])[C]5[C][C]C4([C])C3([C])[C][C]C12[C];411.3598:[C]1[C]=C([C])[C][C]2[C]3[C][C][C]4C5([C])[C][C][C](C([C])([C])[C]5[C][C]C4([C])C3([C])[C][C]C12[C])[O];412.3626:[C]1[C]=C([C])[C][C]2[C]3[C][C][C]4C5([C])[C][C][C](C([C])([C])[C]5[C][C]C4([C])C3([C])[C][C]C12[C])[O] 428.365430776 CNP0271109 C29H48O2 41.0391:[C3H4]+H+;55.054:[C4H6]+H+;57.0698:[C4H6+2H]+H+;69.0702:[C5H8]+H+;71.0852:[C5H8+2H]+H+;79.0549:[C6H8-H]+;81.0696:[C6H10-H]+;82.0725:[C6H10]+;83.0856:[C6H10]+H+;85.0665:[C5H10O-H]+;85.1014:[C6H10+2H]+H+;91.0533:[C7H9-2H]+;93.0696:[C7H9]+;95.0855:[C7H9+H]+H+;96.089:[C7H9+2H]+H+;97.0643:[C6H10O-H]+;97.1011:[C7H12]+H+;105.0698:[C8H11-2H]+;107.085:[C8H12-H]+;109.0642:[C7H10O-H]+;109.1007:[C8H12]+H+;111.0799:[C7H10O]+H+;111.1176:[C8H14]+H+;119.0851:[C9H13-2H]+;121.0996:[C9H14-H]+;123.0801:[C8H13O-2H]+;123.1169:[C9H14]+H+;125.0957:[C8H13O]+;125.1303:[C9H14+2H]+H+;133.1006:[C10H15-2H]+;135.1172:[C10H16-H]+;136.12:[C10H16]+;137.1337:[C10H16]+H+;147.1168:[C11H17-2H]+;149.1331:[C11H18-H]+;159.1165:[C12H17-2H]+;163.1108:[C11H17O-2H]+;163.1471:[C12H17+H]+H+;186.1367:[C14H20-2H]+;201.1648:[C15H22-H]+;217.158:[C15H23O-2H]+;255.2105:[C19H28-H]+;257.1874:[C18H27O-2H]+;257.2285:[C19H28]+H+;272.2071:[C19H29O-H]+;369.268:[C25H39O2-2H]+;393.3476:[C29H44]+H+;395.3671:[C29H44+2H]+H+;411.3598:[C29H46O]+H+;412.3626:[C29H46O+H]+H+ UHFFFAOYSA WURXKNZNSVIAJF 687.6854493188558 41.0391_122.8;55.054_129.0;57.0698_139.4;69.0702_160.3;71.0852_164.4;79.0549_174.8;81.0696_874.1;82.0725_83.3;83.0856_104.1;85.0665_87.4;85.1014_228.9;91.0533_179.0;93.0696_541.1;95.0855_999.0;96.089_91.6;97.0643_181.1;97.1011_333.0;105.0698_707.6;107.085_582.8;109.0642_95.7;109.1007_603.6;111.0799_141.5;111.1176_291.4;119.0851_160.3;121.0996_416.2;123.0801_135.3;123.1169_291.4;125.0957_228.9;125.1303_131.1;133.1006_374.6;135.1172_312.2;136.12_145.7;137.1337_102.0;147.1168_333.0;149.1331_270.6;159.1165_478.7;163.1108_249.7;163.1471_208.1;186.1367_91.6;201.1648_118.6;217.158_95.7;255.2105_99.9;257.1874_133.2;257.2285_93.7;272.2071_85.3;369.268_93.7;393.3476_83.3;395.3671_437.1;411.3598_520.3;412.3626_145.7 50 93 1833 1833_CNP0271109 0.8935300791981156 0.6885889947025599 InChI=1S/C29H48O2/c1-18(2)7-11-23(30)19(3)20-8-9-21-22-10-12-24-26(4,5)25(31)13-14-29(24)17-28(22,29)16-15-27(20,21)6/h19-25,30-31H,1,7-17H2,2-6H3 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428.365430776 CNP0326336 C29H48O2 41.0391:[C3H5]+;55.054:[C4H7]+;57.0698:[C4H7+H]+H+;69.0702:[C5H9]+;71.0852:[C5H9+H]+H+;79.0549:[C6H8-H]+;81.0696:[C6H8]+H+;82.0725:[C6H8+H]+H+;83.0856:[C6H8+2H]+H+;85.0665:[C5H8O]+H+;85.1014:[C6H10+2H]+H+;93.0696:[C7H11-2H]+;95.0855:[C7H11]+;96.089:[C7H11]+H+;97.0643:[C6H11O-2H]+;97.1011:[C7H11+H]+H+;105.0698:[C8H10-H]+;107.085:[C8H13-2H]+;109.0642:[C7H10O-H]+;109.1007:[C8H13]+;111.0799:[C7H12O-H]+;111.1176:[C8H13+H]+H+;121.0996:[C9H14-H]+;123.0801:[C8H13O-2H]+;123.1169:[C9H15]+;125.0957:[C8H13O]+;125.1303:[C9H15+H]+H+;133.1006:[C10H14-H]+;135.1172:[C10H16-H]+;136.12:[C10H16]+;137.1337:[C10H17]+;147.1168:[C11H16-H]+;149.1331:[C11H18-H]+;163.1108:[C11H16O-H]+;173.1319:[C13H18-H]+;175.1111:[C12H17O-2H]+;186.1367:[C14H20-2H]+;201.1648:[C15H21]+;255.2105:[C19H28-H]+;257.1874:[C18H27O-2H]+;257.2285:[C19H29]+;272.2071:[C19H29O-H]+;369.268:[C25H39O2-2H]+;393.3476:[C29H44]+H+;395.3671:[C29H44+2H]+H+;411.3598:[C29H46O]+H+;412.3626:[C29H46O+H]+H+ UHFFFAOYSA QHFSDWMTGMEFSZ 680.3338912363774 41.0391_122.8;55.054_129.0;57.0698_139.4;69.0702_160.3;71.0852_164.4;79.0549_174.8;81.0696_874.1;82.0725_83.3;83.0856_104.1;85.0665_87.4;85.1014_228.9;93.0696_541.1;95.0855_999.0;96.089_91.6;97.0643_181.1;97.1011_333.0;105.0698_707.6;107.085_582.8;109.0642_95.7;109.1007_603.6;111.0799_141.5;111.1176_291.4;121.0996_416.2;123.0801_135.3;123.1169_291.4;125.0957_228.9;125.1303_131.1;133.1006_374.6;135.1172_312.2;136.12_145.7;137.1337_102.0;147.1168_333.0;149.1331_270.6;163.1108_249.7;173.1319_228.9;175.1111_457.9;186.1367_91.6;201.1648_118.6;255.2105_99.9;257.1874_133.2;257.2285_93.7;272.2071_85.3;369.268_93.7;393.3476_83.3;395.3671_437.1;411.3598_520.3;412.3626_145.7 47 93 1833 1833_CNP0326336 0.7337998306144438 0.6864034417136258 InChI=1S/C29H48O2/c1-18(2)19(3)7-8-20(4)22-10-11-27(6)25-16-24(31)23-15-21(30)9-12-28(23)17-29(25,28)14-13-26(22,27)5/h18,20-25,30-31H,3,7-17H2,1-2,4-6H3 696.0;696.0;696.0;348.0;448.0;1492.0;796.0;448.0;348.0;1392.0;448.0;1244.0;1044.0;448.0;1392.0;348.0;1392.0;1244.0;1492.0;796.0;1392.0;696.0;1492.0;1392.0;1492.0;1244.0;1392.0;1044.0;1392.0;348.0;1492.0;1492.0;1244.0;1144.0;796.0;1492.0;1244.0;1156.0;1056.0;1244.0;1156.0;1492.0;1144.0;1156.0;1056.0;796.0;720.0;920.0;360.0;460.0 2 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428.365430776 CNP0172870 C29H48O2 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428.365430776 CNP0384877 C29H48O2 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670.5656712064364 41.0391_122.8;55.054_129.0;57.0698_139.4;69.0702_160.3;71.0852_164.4;79.0549_174.8;81.0696_874.1;82.0725_83.3;83.0856_104.1;85.0665_87.4;85.1014_228.9;91.0533_179.0;93.0696_541.1;95.0855_999.0;96.089_91.6;97.0643_181.1;97.1011_333.0;105.0698_707.6;107.085_582.8;109.0642_95.7;109.1007_603.6;111.0799_141.5;111.1176_291.4;119.0851_160.3;121.0996_416.2;123.0801_135.3;123.1169_291.4;125.0957_228.9;125.1303_131.1;131.0854_228.9;133.1006_374.6;135.1172_312.2;136.12_145.7;137.1337_102.0;145.1001_374.6;147.1168_333.0;149.1331_270.6;159.1165_478.7;163.1471_208.1;173.1319_228.9;201.1648_118.6;257.2285_93.7;393.3476_83.3;395.3671_437.1;411.3598_520.3;412.3626_145.7 46 93 1833 1833_CNP0387829 0.6628610495770993 0.6778895603990319 InChI=1S/C29H48O2/c1-19(2)9-8-10-20(3)22-11-15-27(7)25(22,5)17-18-28-26(6)14-13-24(30)21(4)23(26)12-16-29(27,28)31-28/h19-23H,8-18H2,1-7H3 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428.365430776 CNP0049064 C29H48O2 41.0391:[C3H6-H]+;55.054:[C4H8-H]+;57.0698:[C4H9]+;69.0702:[C5H10-H]+;71.0852:[C5H11]+;81.0696:[C6H11-2H]+;82.0725:[C6H11-H]+;83.0856:[C6H11]+;85.0665:[C5H8O]+H+;85.1014:[C6H13]+;93.0696:[C7H11-2H]+;95.0855:[C7H11]+;96.089:[C7H14-2H]+;97.0643:[C6H9O]+;97.1011:[C7H14-H]+;107.0494:[C7H9O-2H]+;107.085:[C8H13-2H]+;109.0642:[C7H9O]+;109.1007:[C8H13]+;111.0799:[C7H9O+H]+H+;111.1176:[C8H15]+;121.064:[C8H11O-2H]+;121.0996:[C9H15-2H]+;123.0801:[C8H12O-H]+;123.1169:[C9H15]+;125.0957:[C8H12O]+H+;125.1303:[C9H18-H]+;135.0817:[C9H13O-2H]+;135.1172:[C10H17-2H]+;136.12:[C10H17-H]+;137.1337:[C10H17]+;149.0965:[C10H14O-H]+;149.1331:[C11H19-2H]+;161.0962:[C11H15O-2H]+;163.1108:[C11H15O]+;163.1471:[C12H21-2H]+;175.1111:[C12H17O-2H]+;217.158:[C15H23O-2H]+;230.1644:[C16H23O-H]+;257.1874:[C18H27O-2H]+;272.2071:[C19H29O-H]+;369.268:[C25H38O2-H]+;395.3671:[C29H48-H]+;411.3598:[C29H48O-H]+;412.3626:[C29H48O]+;413.375:[C29H48O]+H+;414.3731:[C29H48O+H]+H+ UHFFFAOYSA 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428.365430776 CNP0018486 C29H48O2 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UHFFFAOYSA AVDNMKLEUOPAGT 664.2787927637978 41.0391_122.8;55.054_129.0;57.0698_139.4;69.0702_160.3;71.0852_164.4;79.0549_174.8;81.0696_874.1;82.0725_83.3;83.0856_104.1;85.0665_87.4;85.1014_228.9;93.0696_541.1;95.0855_999.0;96.089_91.6;97.0643_181.1;97.1011_333.0;107.085_582.8;109.0642_95.7;109.1007_603.6;111.0799_141.5;111.1176_291.4;119.0851_160.3;121.0996_416.2;123.0801_135.3;123.1169_291.4;125.0957_228.9;125.1303_131.1;135.0817_249.7;135.1172_312.2;136.12_145.7;137.1337_102.0;149.0965_204.0;149.1331_270.6;159.0791_145.7;161.0962_116.5;163.1108_249.7;163.1471_208.1;175.1111_457.9;201.1276_102.0;217.158_95.7;230.1644_89.5;257.1874_133.2;257.2285_93.7;272.2071_85.3;351.2578_124.9;369.268_93.7;411.3598_520.3;412.3626_145.7;413.375_312.2;414.3731_102.0 50 93 1833 1833_CNP0018486 0.7083370887805653 0.669519657830415 InChI=1S/C29H48O2/c1-25(2)13-10-18-11-14-28(6)20(19(18)16-25)8-9-23-27(5)17-21(30)24(31)26(3,4)22(27)12-15-29(23,28)7/h16,18,20-24,30-31H,8-15,17H2,1-7H3 796.0;796.0;1492.0;696.0;796.0;696.0;1492.0;1392.0;1060.0;1244.0;960.0;1056.0;796.0;1060.0;1244.0;1256.0;1044.0;1144.0;1244.0;1156.0;1392.0;796.0;1244.0;1244.0;796.0;696.0;720.0;920.0;1492.0;1392.0;360.0;1492.0;460.0;796.0;1244.0;796.0;696.0;1392.0;1856.0;796.0;696.0;696.0;1592.0;1392.0;1244.0;1144.0;1244.0;1592.0 2 41.0391:[C]([C])[C];55.054:[C]([C])([C])[C];57.0698:[C]([C])([C])[C];69.0702:[C]([C])[C]([C])[C];71.0852:[C]([C])[C]([C])[C];79.0549:[C][C][C]([C])[C]=[C];81.0696:[C]=[C]C([C])([C])[C];82.0725:[C]([C])C([C])([C])[C];83.0856:[C]([C])C([C])([C])[C];85.0665:[C]([C])([C]([C])[C])[O];85.1014:[C]([C])C([C])([C])[C];91.0533:[C]1[C][C][C]=[C][C]1[C];93.0696:[C]1[C][C][C]=[C][C]1[C];95.0855:[C]1[C][C][C]=[C][C]1[C];96.089:[C]1[C][C][C]=[C][C]1[C];97.0643:[C]([C])[C]([C]([C])[C])[O];97.1011:[C]([C][C][C])[C]([C])[C];101.0591:[C]([C][O])([C]([C])[C])[O];105.0698:[C]1[C][C]([C])[C]=[C][C]1[C];107.085:[C]1[C][C][C]=[C]C1([C])[C];109.1007:[C]1[C][C][C]=[C]C1([C])[C];111.0799:[C]([C])[C][C]([C])[C][C][O];111.1176:[C]([C][C][C][C])[C]([C])[C];113.0593:[C]([C][C]([C])[C])([C][O])[O];115.0755:[C]([C])([C]([C]([C])[C])[O])[O];119.0851:[C]1[C][C]([C][C])[C]=[C][C]1[C];121.0996:[C]1[C][C]([C])[C]=[C]C1([C])[C];123.1169:[C]1[C][C]([C])[C]=[C]C1([C])[C];125.1303:[C][C][C]([C]([C])[C])[C]([C])[C];133.1006:[C][C][C]1[C][C]([C])[C][C][C]1[C];135.1172:[C]1[C][C]([C][C])[C]=[C]C1([C])[C];136.12:[C]1[C][C]([C][C])[C]=[C]C1([C])[C];137.1337:[C]1[C][C]([C][C])[C]=[C]C1([C])[C];147.1168:[C]1[C][C]([C][C])C(=[C]C1([C])[C])[C];149.1331:[C]([C])([C])C(=[C]C([C])([C])[C])[C][C];159.1165:[C]1[C][C]2[C][C][C]([C])[C]C2=[C][C]1[C];163.1471:[C]1[C][C]2[C][C][C]([C])[C]C2=[C][C]1[C];173.1319:[C]1[C][C]2[C][C][C]([C])[C]([C])C2=[C][C]1[C];186.1367:[C]1[C][C]2C(=[C])[C]([C])[C][C]C2([C])[C]([C])[C]1;201.1648:[C]1[C][C]2C(=[C])[C]([C][C])[C][C]C2([C])[C]([C])[C]1;255.2105:[C]1[C][C]2C3=[C][C]([C])[C][C][C]3[C][C]C2([C])C([C])([C][C])[C]1;257.2285:[C]1[C][C]2C3=[C]C([C])([C])[C][C][C]3[C][C]C2([C])C([C])([C])[C]1;272.2071:[C]1[C][C][C]([C])C2([C])[C][C][C]3C([C])([C])[C]([C][C]C3([C])[C]12)[O];369.268:[C]1[C][C]2C3=[C][C]([C])[C][C][C]3[C][C]C2([C])C4([C])[C][C][C]C([C])([C][C]([C][O])[O])[C]14;393.3476:[C]1[C][C]2C3=[C]C([C])([C])[C][C][C]3[C][C]C2([C])C4([C])[C][C][C]5C([C])([C])[C][C][C]C5([C])[C]14;395.3671:[C]1[C][C]2C3=[C]C([C])([C])[C][C][C]3[C][C]C2([C])C4([C])[C][C][C]5C([C])([C])[C][C][C]C5([C])[C]14;411.3598:[C]1[C][C]2C3=[C]C([C])([C])[C][C][C]3[C][C]C2([C])C4([C])[C][C][C]5C([C])([C])[C]([C][C]C5([C])[C]14)[O];412.3626:[C]1[C][C]2C3=[C]C([C])([C])[C][C][C]3[C][C]C2([C])C4([C])[C][C][C]5C([C])([C])[C]([C][C]C5([C])[C]14)[O] 428.365430776 CNP0293638 C29H48O2 41.0391:[C3H6-H]+;55.054:[C4H8-H]+;57.0698:[C4H8]+H+;69.0702:[C5H10-H]+;71.0852:[C5H10]+H+;79.0549:[C6H8-H]+;81.0696:[C6H9]+;82.0725:[C6H11-H]+;83.0856:[C6H11]+;85.0665:[C5H8O]+H+;85.1014:[C6H11+H]+H+;91.0533:[C7H9-2H]+;93.0696:[C7H9]+;95.0855:[C7H9+H]+H+;96.089:[C7H9+2H]+H+;97.0643:[C6H10O-H]+;97.1011:[C7H13]+;101.0591:[C5H10O2-H]+;105.0698:[C8H11-2H]+;107.085:[C8H12-H]+;109.1007:[C8H12]+H+;111.0799:[C7H12O-H]+;111.1176:[C8H15]+;113.0593:[C6H10O2-H]+;115.0755:[C6H12O2-H]+;119.0851:[C9H13-2H]+;121.0996:[C9H14-H]+;123.1169:[C9H14]+H+;125.1303:[C9H16]+H+;133.1006:[C10H15-2H]+;135.1172:[C10H16-H]+;136.12:[C10H16]+;137.1337:[C10H16]+H+;147.1168:[C11H17-2H]+;149.1331:[C11H17]+;159.1165:[C12H17-2H]+;163.1471:[C12H17+H]+H+;173.1319:[C13H19-2H]+;186.1367:[C14H20-2H]+;201.1648:[C15H22-H]+;255.2105:[C19H29-2H]+;257.2285:[C19H30-H]+;272.2071:[C19H30O-2H]+;369.268:[C25H39O2-2H]+;393.3476:[C29H44]+H+;395.3671:[C29H44+2H]+H+;411.3598:[C29H46O]+H+;412.3626:[C29H46O+H]+H+ UHFFFAOYSA OKNCVXPGIAFHSP 661.4931658438264 41.0391_122.8;55.054_129.0;57.0698_139.4;69.0702_160.3;71.0852_164.4;79.0549_174.8;81.0696_874.1;82.0725_83.3;83.0856_104.1;85.0665_87.4;85.1014_228.9;91.0533_179.0;93.0696_541.1;95.0855_999.0;96.089_91.6;97.0643_181.1;97.1011_333.0;101.0591_147.8;105.0698_707.6;107.085_582.8;109.1007_603.6;111.0799_141.5;111.1176_291.4;113.0593_89.5;115.0755_137.4;119.0851_160.3;121.0996_416.2;123.1169_291.4;125.1303_131.1;133.1006_374.6;135.1172_312.2;136.12_145.7;137.1337_102.0;147.1168_333.0;149.1331_270.6;159.1165_478.7;163.1471_208.1;173.1319_228.9;186.1367_91.6;201.1648_118.6;255.2105_99.9;257.2285_93.7;272.2071_85.3;369.268_93.7;393.3476_83.3;395.3671_437.1;411.3598_520.3;412.3626_145.7 48 93 1833 1833_CNP0293638 0.8217313380536436 0.6606934915195829 InChI=1S/C29H48O2/c1-18-10-15-29(31)17-16-27(6)20(24(29)19(18)2)8-9-22-26(5)13-12-23(30)25(3,4)21(26)11-14-28(22,27)7/h8,18-19,21-24,30-31H,9-17H2,1-7H3 796.0;796.0;1156.0;696.0;796.0;1492.0;696.0;1592.0;1492.0;1156.0;1056.0;1156.0;796.0;796.0;1244.0;696.0;1056.0;1144.0;1492.0;1392.0;1392.0;1492.0;1392.0;1244.0;1156.0;1244.0;720.0;1056.0;1044.0;920.0;1256.0;360.0;460.0;1492.0;1156.0;1244.0;1056.0;796.0;1256.0;1156.0;1056.0;1056.0;1856.0;1156.0;1856.0;1520.0;1256.0 2 41.0391:[C]([C])[C];55.054:[C]([C])[C][C];57.0698:[C]([C])[C][C];69.0702:[C]([C])([C])[C][C];71.0852:[C]([C])([C])[C][C];79.0549:[C][C]=[C][C][C][C];81.0696:[C][C][C][C]([C])[C];82.0725:[C][C][C][C]([C])[C];83.0856:[C][C][C]([C])[C][C];85.0665:[C]([C])([C]([C])[C])[O];85.1014:[C][C][C]([C])[C][C];93.0696:[C]([C])[C]([C])[C][C]=[C];95.0855:[C]([C])[C]([C])[C][C]=[C];96.089:[C][C][C]([C])[C]([C])[C];97.0643:[C]([C][C][C])[C]([C])[O];97.1011:[C][C][C]([C])[C]([C])[C];107.085:[C]1[C][C]([C])[C]([C])[C][C]1;109.0642:[C]1[C][C][C]([C])[C][C]1[O];109.1007:[C]1[C][C]([C])[C]([C])[C][C]1;111.0799:[C]1[C][C][C]([C])[C][C]1[O];111.1176:[C]1[C][C]([C])[C]([C])[C][C]1;119.0851:[C]1[C]=[C]C([C])([C])[C]([C])[C]1;121.0996:[C]1[C][C]([C])[C]([C])[C][C]1[C];123.0801:[C]1[C][C][C]([C])[C]C1([C])[O];123.1169:[C]1[C][C]([C])[C]([C])[C][C]1[C];125.0957:[C]1[C][C]([C])[C]([C])[C][C]1[O];125.1303:[C]1[C][C]([C])[C]([C])[C][C]1[C];135.1172:[C]1[C][C]C([C])([C])[C]([C])[C]1[C];136.12:[C]1[C][C]C([C])([C])[C]([C])[C]1[C];137.1337:[C]1[C][C]C([C])([C])[C]([C])[C]1[C];149.0965:[C]1[C][C]([C])[C][C]([C][C])C1([C])[O];149.1331:[C]1[C][C]C([C])([C])[C]([C][C])[C]1[C];163.1108:[C]([C])C1([C][C][C]([C])[C][C]1[C][C])[O];173.1319:[C]1[C][C]([C])[C]([C])[C]2[C][C]([C])[C][C][C]12;186.1367:[C]1[C][C]([C])[C]([C])[C]2C(=[C])[C]([C])[C][C][C]12;201.1648:[C][C]=C1[C]2[C]([C])[C]([C])[C][C][C]2[C][C][C]1[C];217.158:[C]1[C]=C2[C]([C][C])C([C])([C][C]C2([C])[C]([C])[C]1)[O];230.1644:[C]1[C]=C2[C]([C][C])C([C][C])([C][C]C2([C])[C]([C])[C]1)[O];255.2105:[C]1[C]=C2[C]3[C]([C])[C]([C])[C][C][C]3[C][C]C2([C])C([C])([C])[C]1;257.1874:[C]1[C]=C2[C]3[C]([C])[C][C][C]C3([C][C]C2([C])C([C])([C])[C]1)[O];257.2285:[C]1[C]=C2[C]3[C]([C])[C]([C])[C][C][C]3[C][C]C2([C])C([C])([C])[C]1;272.2071:[C]1[C]=C2[C]3[C]([C])[C][C][C]C3([C][C]C2([C])C([C])([C][C])[C]1)[O];369.268:[C]1[C]=C2[C]3[C]([C])[C][C][C]C3([C][C]C2([C])C4([C])[C][C][C]C([C])([C][C][C][O])[C]14)[O];393.3476:[C]1[C]=C2[C]3[C]([C])[C]([C])[C][C][C]3[C][C]C2([C])C4([C])[C][C][C]5C([C])([C])[C][C][C]C5([C])[C]14;395.3671:[C]1[C]=C2[C]3[C]([C])[C]([C])[C][C][C]3[C][C]C2([C])C4([C])[C][C][C]5C([C])([C])[C][C][C]C5([C])[C]14;411.3598:[C]1[C]=C2[C]3[C]([C])[C]([C])[C][C]C3([C][C]C2([C])C4([C])[C][C][C]5C([C])([C])[C][C][C]C5([C])[C]14)[O];412.3626:[C]1[C]=C2[C]3[C]([C])[C]([C])[C][C]C3([C][C]C2([C])C4([C])[C][C][C]5C([C])([C])[C][C][C]C5([C])[C]14)[O] 428.365430776 CNP0152168 C29H48O2 41.0391:[C3H6-H]+;55.054:[C4H8-H]+;57.0698:[C4H8]+H+;69.0702:[C5H10-H]+;71.0852:[C5H10]+H+;79.0549:[C6H8-H]+;81.0696:[C6H10-H]+;82.0725:[C6H10]+;83.0856:[C6H12-H]+;85.0665:[C5H10O-H]+;85.1014:[C6H12]+H+;93.0696:[C7H10-H]+;95.0855:[C7H10]+H+;96.089:[C7H12]+;97.0643:[C6H10O-H]+;97.1011:[C7H13]+;107.085:[C8H12-H]+;109.0642:[C7H11O-2H]+;109.1007:[C8H12]+H+;111.0799:[C7H11O]+;111.1176:[C8H12+2H]+H+;119.0851:[C9H12-H]+;121.0996:[C9H14-H]+;123.0801:[C8H13O-2H]+;123.1169:[C9H14]+H+;125.0957:[C8H14O-H]+;125.1303:[C9H14+2H]+H+;135.1172:[C10H16-H]+;136.12:[C10H16]+;137.1337:[C10H16]+H+;149.0965:[C10H15O-2H]+;149.1331:[C11H18-H]+;163.1108:[C11H17O-2H]+;173.1319:[C13H19-2H]+;186.1367:[C14H20-2H]+;201.1648:[C15H22-H]+;217.158:[C15H22O-H]+;230.1644:[C16H24O-2H]+;255.2105:[C19H28-H]+;257.1874:[C18H27O-2H]+;257.2285:[C19H28]+H+;272.2071:[C19H29O-H]+;369.268:[C25H39O2-2H]+;393.3476:[C29H44]+H+;395.3671:[C29H44+2H]+H+;411.3598:[C29H46O]+H+;412.3626:[C29H46O+H]+H+ UHFFFAOYSA OHURLQYFJBUGGV 652.7728114420812 41.0391_122.8;55.054_129.0;57.0698_139.4;69.0702_160.3;71.0852_164.4;79.0549_174.8;81.0696_874.1;82.0725_83.3;83.0856_104.1;85.0665_87.4;85.1014_228.9;93.0696_541.1;95.0855_999.0;96.089_91.6;97.0643_181.1;97.1011_333.0;107.085_582.8;109.0642_95.7;109.1007_603.6;111.0799_141.5;111.1176_291.4;119.0851_160.3;121.0996_416.2;123.0801_135.3;123.1169_291.4;125.0957_228.9;125.1303_131.1;135.1172_312.2;136.12_145.7;137.1337_102.0;149.0965_204.0;149.1331_270.6;163.1108_249.7;173.1319_228.9;186.1367_91.6;201.1648_118.6;217.158_95.7;230.1644_89.5;255.2105_99.9;257.1874_133.2;257.2285_93.7;272.2071_85.3;369.268_93.7;393.3476_83.3;395.3671_437.1;411.3598_520.3;412.3626_145.7 47 93 1833 1833_CNP0152168 0.8913281210840982 0.6520356144087163 InChI=1S/C29H48O2/c1-19(9-10-20(2)30)21-13-17-29(7)23-11-12-24-26(3,4)25(31-8)15-16-27(24,5)22(23)14-18-28(21,29)6/h14,19,21,23-25H,9-13,15-18H2,1-8H3 796.0;796.0;696.0;1044.0;1144.0;1492.0;1156.0;1056.0;1044.0;696.0;1144.0;1244.0;1044.0;1044.0;1044.0;1044.0;1492.0;1244.0;1244.0;1044.0;796.0;1144.0;1492.0;1156.0;1244.0;1044.0;796.0;1144.0;1492.0;1156.0;1056.0;1044.0;1244.0;1044.0;1144.0;1244.0;1144.0;1244.0;1256.0;1156.0;1244.0;1144.0;1156.0;1244.0;1044.0;1144.0;1244.0;843.0;743.0;743.0;843.0 2 41.0391:[C]([C])[C];55.054:[C][C][C][C];57.0698:[C][C][C][C];69.0702:[C]([C])([C])[C][C];71.0852:[C]([C])([C])[C][C];79.0549:[C][C]=[C][C]([C])[C];81.0696:[C][C][C][C]([C])[C];82.0725:[C][C][C][C]([C])[C];83.0856:[C][C][C][C]([C])[C];85.0665:[C]([C][C])C([C])=O;85.1014:[C][C][C][C]([C])[C];93.0696:[C]1[C][C][C]([C])[C]1[C];95.0855:[C]1[C][C][C]([C])[C]1[C];96.089:[C]1[C][C][C]([C])[C]1[C];97.0643:[C]([C][C][C])C([C])=O;97.1011:[C][C][C]([C])[C][C][C];105.0698:[C]1[C]=[C][C][C]([C])[C]1[C];107.085:[C]1[C][C]C([C])([C])[C]1[C];109.0642:[C]([C][C][C][C])C([C])=O;109.1007:[C]1[C][C]C([C])([C])[C]1[C];111.0799:[C]([C][C]([C])[C])C([C])=O;111.1176:[C]1[C][C]C([C])([C])[C]1[C];119.0851:[C]1[C]=[C][C]([C])[C]([C])[C]1[C];121.0996:[C]1[C][C]C([C])([C])[C][C]1[C];123.0801:[C]([C][C][C][C][C])C([C])=O;123.1169:[C]1[C][C]([C][C])[C]([C])[C]1[C];125.0957:[C]([C][C]([C])[C][C])C([C])=O;125.1303:[C]1[C][C]([C][C])[C]([C])[C]1[C];133.1006:[C]1[C][C]C(=[C][C])C([C])([C])[C]1;135.1172:[C]1[C][C]C([C])([C])[C]([C])[C]1[C];136.12:[C]1[C][C]C([C])([C])[C]([C])[C]1[C];137.1337:[C]1[C][C]([C]([C])[C])[C]([C])[C]1[C];145.1001:[C]1[C][C]C2([C])[C][C]=[C][C]C12[C];147.1168:[C]1[C][C]C2([C])[C][C]=[C][C]C12[C];149.1331:[C]1[C][C]C2([C])[C][C]=[C][C]C12[C];159.1165:[C]1[C][C]C2([C])[C][C]=[C][C]([C])C12[C];163.1471:[C]1[C][C]C2([C])[C][C]=[C][C]([C])C12[C];173.1319:[C]1[C][C]([C][C])C2([C])[C][C]=[C][C]C12[C];186.1367:[C]1[C][C]C(=[C])C2([C])[C][C][C]C([C])([C])[C]12;201.1648:[C]1[C][C]C(=[C][C])C2([C])[C][C][C]C([C])([C])[C]12;217.158:[C]1[C][C]C(=[C][C])C2([C])[C][C][C]([C]([C])[C]12)O[C];230.1644:[C]([C][C][C]1[C][C]C2([C])[C][C]=[C][C]C12[C])C([C])=O;255.2105:[C]1[C][C]2C(=[C][C][C]([C])[C]2[C])C3([C])[C][C][C]C([C])([C])[C]13;257.1874:[C]([C][C][C]1[C][C]C2([C])[C]([C][C])[C]=[C][C]C12[C])C([C])=O;257.2285:[C]1[C][C]2C(=[C][C]C3([C])[C]([C][C]C23[C])[C]([C])[C])[C]([C])[C]1;272.2071:[C]1[C][C]2C(=[C][C][C]([C])[C]2[C])C3([C])[C][C][C]([C]([C])[C]13)O[C];369.268:[C]([C][C][C]1[C][C]C2([C])[C]3[C][C][C]C([C])([C][C][C]O[C])C3=[C][C]C12[C])C([C])=O;411.3598:[C]([C][C]([C])[C]1[C][C]C2([C])[C]3[C][C][C]4C([C])([C])[C]([C][C]C4([C])C3=[C][C]C12[C])O[C])[C][C];412.3626:[C]([C][C]([C])[C]1[C][C]C2([C])[C]3[C][C][C]4C([C])([C])[C]([C][C]C4([C])C3=[C][C]C12[C])O[C])[C][C];413.375:[C]([C][C]([C])[C]1[C][C]C2([C])[C]3[C][C][C]4C([C])([C])[C]([C][C]C4([C])C3=[C][C]C12[C])O[C])[C][C];414.3731:[C]([C][C]([C])[C]1[C][C]C2([C])[C]3[C][C][C]4C([C])([C])[C]([C][C]C4([C])C3=[C][C]C12[C])O[C])[C][C] 428.365430776 CNP0121793 C29H48O2 41.0391:[C3H6-H]+;55.054:[C4H8-H]+;57.0698:[C4H8]+H+;69.0702:[C5H9]+;71.0852:[C5H9+H]+H+;79.0549:[C6H8-H]+;81.0696:[C6H10-H]+;82.0725:[C6H10]+;83.0856:[C6H11]+;85.0665:[C5H8O]+H+;85.1014:[C6H11+H]+H+;93.0696:[C7H11-2H]+;95.0855:[C7H11]+;96.089:[C7H11]+H+;97.0643:[C6H9O]+;97.1011:[C7H13]+;105.0698:[C8H10-H]+;107.085:[C8H13-2H]+;109.0642:[C7H11O-2H]+;109.1007:[C8H13]+;111.0799:[C7H12O-H]+;111.1176:[C8H13+H]+H+;119.0851:[C9H12-H]+;121.0996:[C9H14-H]+;123.0801:[C8H13O-2H]+;123.1169:[C9H15]+;125.0957:[C8H14O-H]+;125.1303:[C9H15+H]+H+;133.1006:[C10H14-H]+;135.1172:[C10H16-H]+;136.12:[C10H16]+;137.1337:[C10H17]+;145.1001:[C11H15-2H]+;147.1168:[C11H15]+;149.1331:[C11H15+H]+H+;159.1165:[C12H17-2H]+;163.1471:[C12H17+H]+H+;173.1319:[C13H19-2H]+;186.1367:[C14H20-2H]+;201.1648:[C15H22-H]+;217.158:[C15H23O-2H]+;230.1644:[C16H23O-H]+;255.2105:[C19H28-H]+;257.1874:[C18H27O-2H]+;257.2285:[C19H29]+;272.2071:[C19H29O-H]+;369.268:[C25H39O2-2H]+;411.3598:[C29H48O-H]+;412.3626:[C29H48O]+;413.375:[C29H48O]+H+;414.3731:[C29H48O+H]+H+ UHFFFAOYSA AOSOLLDONLOYAH 644.2187287163957 41.0391_122.8;55.054_129.0;57.0698_139.4;69.0702_160.3;71.0852_164.4;79.0549_174.8;81.0696_874.1;82.0725_83.3;83.0856_104.1;85.0665_87.4;85.1014_228.9;93.0696_541.1;95.0855_999.0;96.089_91.6;97.0643_181.1;97.1011_333.0;105.0698_707.6;107.085_582.8;109.0642_95.7;109.1007_603.6;111.0799_141.5;111.1176_291.4;119.0851_160.3;121.0996_416.2;123.0801_135.3;123.1169_291.4;125.0957_228.9;125.1303_131.1;133.1006_374.6;135.1172_312.2;136.12_145.7;137.1337_102.0;145.1001_374.6;147.1168_333.0;149.1331_270.6;159.1165_478.7;163.1471_208.1;173.1319_228.9;186.1367_91.6;201.1648_118.6;217.158_95.7;230.1644_89.5;255.2105_99.9;257.1874_133.2;257.2285_93.7;272.2071_85.3;369.268_93.7;411.3598_520.3;412.3626_145.7;413.375_312.2;414.3731_102.0 51 93 1833 1833_CNP0121793 0.7975244308478813 0.6516282139177821 InChI=1S/C29H48O2/c1-24(2)20-11-16-28(6)21(26(20,4)15-12-22(24)30)10-9-19-23-25(3,17-18-27(19,28)5)13-8-14-29(23,7)31/h9,20-23,30-31H,8,10-18H2,1-7H3 796.0;1056.0;1156.0;1256.0;1056.0;1256.0;1592.0;1156.0;1056.0;1156.0;1056.0;796.0;1244.0;1256.0;1056.0;1144.0;1492.0;1392.0;1392.0;1392.0;1244.0;1156.0;1244.0;720.0;1056.0;920.0;1044.0;1256.0;360.0;460.0;1492.0;1156.0;1244.0;1056.0;796.0;1256.0;1492.0;1156.0;1056.0;1056.0;1856.0;1156.0;1392.0;1520.0;1256.0 2 41.0391:[C]([C])[C];55.054:[C]([C])[C][C];57.0698:[C]([C])[C][C];69.0702:[C]([C])[C]([C])[C];71.0852:[C]([C])[C]([C])[C];81.0696:[C][C][C][C]([C])[C];82.0725:[C][C][C][C]([C])[C];83.0856:[C][C][C][C]([C])[C];85.0665:[C]([C])([C]([C])[C])[O];85.1014:[C][C][C][C]([C])[C];95.0855:[C]([C][C]([C])[C])[C][C];96.089:[C]([C][C]([C])[C])[C][C];97.0643:[C](=[C])[C]C([C])([C])[O];97.1011:[C]([C][C])[C]([C])[C][C];107.085:[C]1[C][C][C]([C])[C][C]1[C];109.0642:[C]1[C][C]C([C])([C][C]1)[O];109.1007:[C]1[C][C][C]([C])[C][C]1[C];111.0799:[C]1[C][C]C([C])([C][C]1)[O];111.1176:[C]1[C][C][C]([C])[C][C]1[C];119.0851:[C]1[C]=[C]C([C])([C])[C]([C])[C]1;121.0996:[C]1[C][C][C]([C])[C]C1([C])[C];123.0801:[C]1[C][C]C([C])([C][C]1[C])[O];123.1169:[C]1[C][C][C]([C])[C]C1([C])[C];125.0957:[C]1[C][C]C([C])([C][C]1[C])[O];125.1303:[C]1[C][C][C]([C])[C]C1([C])[C];133.1006:[C]1[C]=[C]C([C])([C][C])[C]([C])[C]1;135.1172:[C]1[C][C]C([C])([C])[C]([C])[C]1[C];136.12:[C]1[C][C]C([C])([C])[C]([C])[C]1[C];137.1337:[C]1[C][C]C([C])([C])[C]([C])[C]1[C];147.1168:[C]([C][C])C1([C])[C][C][C]([C])[C][C]1;149.1331:[C]1[C][C]C([C])([C])[C]([C][C])[C]1[C];163.1471:[C]([C][C])C1([C])[C][C][C]([C])C(=[C])[C]1;173.1319:[C]1[C][C][C]([C])[C]2[C][C]([C])[C][C]C12[C];186.1367:[C]1[C][C][C]([C])[C]2C(=[C])[C]([C])[C][C]C12[C];201.1648:[C][C]=C1[C]2C([C])([C][C][C][C]2[C])[C][C][C]1[C];230.1644:[C]1[C]=C2[C]([C]([C])[C][C]C2([C])[C]([C])[C]1)C([C])([C])[O];255.2105:[C]1[C]=C2[C]3C([C])([C][C][C][C]3[C])[C][C]C2([C])C([C])([C])[C]1;257.1874:[C]1[C]=C2[C]3[C]([C][C][C]C3([C])[O])[C][C]C2([C])C([C])([C])[C]1;257.2285:[C]1[C]=C2[C]3C([C])([C][C][C][C]3[C])[C][C]C2([C])C([C])([C])[C]1;272.2071:[C]1[C]=[C]C([C])([C])C2([C])[C][C][C]3[C]([C])[C]([C][C]C3([C])[C]12)[O];369.268:[C]1[C]=C2[C]([C]([C])[C][C]C2([C])C3([C])[C][C][C]4[C]([C])[C]([C][C]C4([C])[C]13)[O])[C]([C])[O];393.3476:[C]1[C]=C2[C]3C([C])([C][C][C][C]3[C])[C][C]C2([C])C4([C])[C][C][C]5C([C])([C])[C][C][C]C5([C])[C]14;395.3671:[C]1[C]=C2[C]3C([C])([C][C][C][C]3[C])[C][C]C2([C])C4([C])[C][C][C]5C([C])([C])[C][C][C]C5([C])[C]14;411.3598:[C]1[C]=C2[C]3C([C])([C][C][C]C3([C])[O])[C][C]C2([C])C4([C])[C][C][C]5C([C])([C])[C][C][C]C5([C])[C]14;412.3626:[C]1[C]=C2[C]3C([C])([C][C][C]C3([C])[O])[C][C]C2([C])C4([C])[C][C][C]5C([C])([C])[C][C][C]C5([C])[C]14 428.365430776 CNP0333846 C29H48O2 41.0391:[C3H6-H]+;55.054:[C4H6]+H+;57.0698:[C4H6+2H]+H+;69.0702:[C5H8]+H+;71.0852:[C5H8+2H]+H+;81.0696:[C6H10-H]+;82.0725:[C6H10]+;83.0856:[C6H10]+H+;85.0665:[C5H10O-H]+;85.1014:[C6H10+2H]+H+;95.0855:[C7H12-H]+;96.089:[C7H12]+;97.0643:[C6H8O]+H+;97.1011:[C7H13]+;107.085:[C8H12-H]+;109.0642:[C7H11O-2H]+;109.1007:[C8H12]+H+;111.0799:[C7H11O]+;111.1176:[C8H12+2H]+H+;119.0851:[C9H12-H]+;121.0996:[C9H14-H]+;123.0801:[C8H13O-2H]+;123.1169:[C9H14]+H+;125.0957:[C8H14O-H]+;125.1303:[C9H14+2H]+H+;133.1006:[C10H14-H]+;135.1172:[C10H16-H]+;136.12:[C10H16]+;137.1337:[C10H16]+H+;147.1168:[C11H17-2H]+;149.1331:[C11H18-H]+;163.1471:[C12H18]+H+;173.1319:[C13H19-2H]+;186.1367:[C14H20-2H]+;201.1648:[C15H22-H]+;230.1644:[C16H24O-2H]+;255.2105:[C19H28-H]+;257.1874:[C18H27O-2H]+;257.2285:[C19H28]+H+;272.2071:[C19H29O-H]+;369.268:[C25H39O2-2H]+;393.3476:[C29H44]+H+;395.3671:[C29H44+2H]+H+;411.3598:[C29H46O]+H+;412.3626:[C29H46O+H]+H+ UHFFFAOYSA DJRWPXNEPHXNOB 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41.0391:[C](=[C])[C];55.054:[C]([C])[C]=[C];57.0698:[C]([C])[C][C];69.0702:[C]([C])([C])[C]=[C];71.0852:[C]([C])([C])[C]=[C];79.0549:[C]1[C][C][C]([C])[C]1;81.0696:[C][C]C(=[C])[C][C];82.0725:[C]([C])([C])C(=[C])[C];83.0856:[C]([C])([C])C(=[C])[C];85.0665:[C]([C][C][O])[C][C];85.1014:[C]([C])([C])C(=[C])[C];91.0533:[C]1[C][C][C][C][C]1[C];93.0696:[C]([C][C]=[C])[C]([C])[C];95.0855:[C]([C][C]=[C])[C]([C])[C];96.089:[C][C]C(=[C])[C]([C])[C];97.0643:[C]1[C][C]([C][C][C]1)[O];97.1011:[C][C]C(=[C])[C]([C])[C];105.0698:[C]1[C][C][C]C(=[C])[C]1[C];107.0494:[C]1[C][C]([C]C(=[C])[C]1)[O];107.085:[C]1[C][C][C]C(=[C])[C]1[C];109.0642:[C]1[C][C]([C]C(=[C])[C]1)[O];109.1007:[C]([C]C(=[C])[C][C])[C][C];111.0799:[C]1[C][C]([C][C][C]1[C])[O];111.1176:[C]([C]C(=[C])[C][C])[C][C];113.0593:[C]([C][C][O])=[C][C]O[C];115.0755:[C]([C][C][O])=[C][C]O[C];121.0996:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;123.0801:[C]1[C][C]([C]C(=[C])[C]1[C])[O];123.1169:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;125.0602:[C]([C][C][O])=[C][C]([C])O[C];125.0957:[C]1[C][C]([C]C(=[C])[C]1[C])[O];125.1303:[C]([C]C(=[C])[C]([C])[C])[C][C];126.0621:[C]([C][C][O])=[C][C]([C])O[C];133.1006:[C]1[C][C]C2([C])[C][C][C][C][C]12;135.0817:[C]1[C][C]([C]C(=[C][C])[C]1[C])[O];135.1172:[C]1[C][C]C2([C])[C][C][C][C][C]12;136.12:[C]1[C][C]C2([C])[C][C][C][C][C]12;137.1337:[C]([C]C(=[C])[C]([C])[C])[C]([C])[C];149.0965:[C]1[C][C][C]C(=[C][C]O[C])[C]1[C];149.1331:[C]1[C][C]([C]([C])[C])C([C])([C][C])[C]1;161.0962:[C]1[C][C]([C]C2=[C][C][C][C]C12[C])[O];163.1108:[C]1[C][C]([C]C2=[C][C][C][C]C12[C])[O];163.1471:[C]([C][C]=[C])[C]([C])[C]1[C][C][C][C]1[C];175.1111:[C]1[C][C]([C]C2=[C][C][C][C]([C])C12[C])[O];217.158:[C]1[C][C]2[C]([C][C]1[C])[C]([C]=C([C])C2([C])[C])O[C];230.1644:[C]1[C][C]([C]C2=[C][C][C]3[C][C]([C])[C][C][C]3C12[C])[O];257.1874:[C]1[C][C][C]C2=[C][C]([C]3[C]([C])[C]([C])[C][C][C]3C12[C])O[C];272.2071:[C]1[C][C]C2([C])[C][C][C]3[C]([C]12)[C][C]=C4[C][C]([C][C]C43[C])[O];351.2578:[C]([C][C]=[C])[C]([C])[C]1[C][C][C]2[C]3[C]([C][C]C12[C])C4([C])[C][C][C]([C]C4=[C][C]3)[O];369.268:[C]([C][C]=[C])[C][C]1[C][C][C]2[C]3[C]([C][C]C12[C])C4([C])[C][C][C]([C]C4=[C][C]3O[C])[O];411.3598:[C]([C]C(=[C])[C]([C])[C])[C]([C])[C]1[C][C][C]2[C]3[C]([C][C]C12[C])C4([C])[C][C][C][C]C4=[C][C]3O[C];412.3626:[C]([C]C(=[C])[C]([C])[C])[C]([C])[C]1[C][C][C]2[C]3[C]([C][C]C12[C])C4([C])[C][C][C][C]C4=[C][C]3O[C] 428.365430776 CNP0198418 C29H48O2 41.0391:[C3H4]+H+;55.054:[C4H6]+H+;57.0698:[C4H8]+H+;69.0702:[C5H9]+;71.0852:[C5H9+H]+H+;79.0549:[C6H9-2H]+;81.0696:[C6H10-H]+;82.0725:[C6H11-H]+;83.0856:[C6H11]+;85.0665:[C5H9O]+;85.1014:[C6H11+H]+H+;91.0533:[C7H9-2H]+;93.0696:[C7H11-2H]+;95.0855:[C7H11]+;96.089:[C7H13-H]+;97.0643:[C6H8O]+H+;97.1011:[C7H13]+;105.0698:[C8H10-H]+;107.0494:[C7H9O-2H]+;107.085:[C8H10]+H+;109.0642:[C7H9O]+;109.1007:[C8H14-H]+;111.0799:[C7H11O]+;111.1176:[C8H14]+H+;113.0593:[C6H9O2]+;115.0755:[C6H9O2+H]+H+;121.0996:[C9H15-2H]+;123.0801:[C8H12O-H]+;123.1169:[C9H15]+;125.0602:[C7H10O2-H]+;125.0957:[C8H12O]+H+;125.1303:[C9H17]+;126.0621:[C7H10O2]+;133.1006:[C10H15-2H]+;135.0817:[C9H12O-H]+;135.1172:[C10H15]+;136.12:[C10H15]+H+;137.1337:[C10H18-H]+;149.0965:[C10H14O-H]+;149.1331:[C11H19-2H]+;161.0962:[C11H14O-H]+;163.1108:[C11H14O]+H+;163.1471:[C12H19]+;175.1111:[C12H16O-H]+;217.158:[C15H22O-H]+;230.1644:[C16H22O]+;257.1874:[C18H26O-H]+;272.2071:[C19H27O]+H+;351.2578:[C25H37O-2H]+;369.268:[C25H38O2-H]+;411.3598:[C29H46O]+H+;412.3626:[C29H46O+H]+H+ UHFFFAOYSA NVNMXERVUKFEQT 623.9838344198122 41.0391_122.8;55.054_129.0;57.0698_139.4;69.0702_160.3;71.0852_164.4;79.0549_174.8;81.0696_874.1;82.0725_83.3;83.0856_104.1;85.0665_87.4;85.1014_228.9;91.0533_179.0;93.0696_541.1;95.0855_999.0;96.089_91.6;97.0643_181.1;97.1011_333.0;105.0698_707.6;107.0494_291.4;107.085_582.8;109.0642_95.7;109.1007_603.6;111.0799_141.5;111.1176_291.4;113.0593_89.5;115.0755_137.4;121.0996_416.2;123.0801_135.3;123.1169_291.4;125.0602_124.9;125.0957_228.9;125.1303_131.1;126.0621_83.3;133.1006_374.6;135.0817_249.7;135.1172_312.2;136.12_145.7;137.1337_102.0;149.0965_204.0;149.1331_270.6;161.0962_116.5;163.1108_249.7;163.1471_208.1;175.1111_457.9;217.158_95.7;230.1644_89.5;257.1874_133.2;272.2071_85.3;351.2578_124.9;369.268_93.7;411.3598_520.3;412.3626_145.7 52 93 1833 1833_CNP0198418 0.7494149431250109 0.6247523454062462 InChI=1S/C29H48O2/c1-18(2)19(3)7-8-20(4)27-13-14-28-26-11-9-22-17-23(31-21(5)30)10-12-24(22)25(26)15-16-29(27,28)6/h7-8,18-20,22-28H,9-17H2,1-6H3 960.0;696.0;696.0;960.0;348.0;1244.0;796.0;696.0;696.0;1439.0;612.0;1244.0;1044.0;448.0;1056.0;348.0;696.0;1244.0;1256.0;796.0;1056.0;696.0;796.0;696.0;1244.0;1256.0;1044.0;1044.0;1056.0;348.0;1044.0;1244.0;1044.0;1044.0;796.0;1244.0;1256.0;1044.0;1256.0;1044.0;1244.0;1256.0;1244.0;1044.0;1639.0;796.0;843.0;743.0;743.0;843.0 2 41.0391:[C]([C])[C];55.054:[C](=[C])[C][C];57.0698:[C]([C])[C][C];69.0702:[C]([C])[C]([C])[C];71.0852:[C]([C])([C])[C][C];79.0549:[C]1[C][C][C]([C])[C]1;81.0696:[C]=[C][C]([C])[C][C];82.0725:[C]=[C][C]([C])[C][C];83.0856:[C]=[C][C]([C])[C][C];85.0665:[C]([C])O[C]([C])[C];85.1014:[C]([C])([C])[C]([C])[C];93.0696:[C](=[C])[C]([C])[C][C][C];95.0855:[C](=[C])[C]([C])[C][C][C];96.089:[C]=[C][C]([C])[C]([C])[C];97.0643:[C]1[C][C]([C][C][C]1)[O];97.1011:[C]=[C][C]([C])[C]([C])[C];101.0591:C([C])(=O)O[C]([C])[C];107.085:[C]1[C][C]([C][C])[C]([C])[C]1;109.0642:[C]1[C][C]([C][C]([C])[C]1)[O];109.1007:[C](=[C][C]([C])[C][C])[C][C];111.0799:[C]1[C][C]([C][C]([C])[C]1)[O];111.1176:[C](=[C][C]([C])[C][C])[C][C];113.0593:[C][C][C]([C])OC([C])=O;115.0755:[C][C][C]([C])OC([C])=O;121.0996:[C](=[C][C]([C])[C][C])[C]([C])[C];123.0801:[C][C][C]1[C][C]([C][C][C]1)[O];123.1169:[C](=[C][C]([C])[C][C])[C]([C])[C];125.0602:[C]1[C][C]([C][C][C]1)O[C]=O;125.0957:[C][C][C]1[C][C]([C][C][C]1)[O];125.1303:[C](=[C][C]([C])[C]([C])[C])[C][C];126.0621:[C]1[C][C]([C][C][C]1)O[C]=O;133.1006:[C](=[C])[C]([C])[C]1[C][C][C][C]1[C];135.1172:[C](=[C])[C]([C])[C]1[C][C][C][C]1[C];136.12:[C](=[C])[C]([C])[C]1[C][C][C][C]1[C];137.1337:[C](=[C][C]([C])[C]([C])[C])[C]([C])[C];147.1168:[C]1[C][C]C2([C])[C][C][C][C]([C])[C]12;149.0965:[C]1[C][C]2[C][C]([C][C][C]2[C][C]1)[O];149.1331:[C]1[C][C]C2([C])[C][C][C][C]([C])[C]12;163.1108:[C]1[C][C]2[C][C]([C][C][C]2[C]([C])[C]1)[O];163.1471:[C](=[C])[C]([C])[C]1[C][C][C]C1([C])[C][C];201.1648:[C](=[C])[C]([C])[C]1[C][C][C]2[C]([C])[C][C][C]C12[C];217.158:[C]1[C][C]2[C][C]([C][C][C]2[C]3[C][C][C]([C])[C][C]13)[O];255.2105:[C](=[C])[C]([C])[C]1[C][C][C]2[C]3[C][C][C]([C])[C][C]3[C][C]C12[C];257.2285:[C](=[C])[C]([C])[C]1[C][C][C]2[C]3[C][C][C]([C])[C][C]3[C][C]C12[C];272.2071:[C]1[C][C]2[C][C]([C][C][C]2[C]3[C][C][C]([C])[C]([C][C])[C]13)O[C][C];369.268:[C](=[C][C])[C]([C])[C]1[C][C][C]2[C]3[C][C][C]4[C][C]([C][C][C]4[C]3[C][C]C12[C])OC([C])=O;411.3598:[C](=[C][C]([C])[C]([C])[C])[C]([C])[C]1[C][C][C]2[C]3[C][C][C]4[C][C]([C][C][C]4[C]3[C][C]C12[C])O[C][C];412.3626:[C](=[C][C]([C])[C]([C])[C])[C]([C])[C]1[C][C][C]2[C]3[C][C][C]4[C][C]([C][C][C]4[C]3[C][C]C12[C])O[C][C];413.375:[C](=[C][C]([C])[C]([C])[C])[C]([C])[C]1[C][C][C]2[C]3[C][C][C]4[C][C]([C][C][C]4[C]3[C][C]C12[C])O[C][C];414.3731:[C](=[C][C]([C])[C]([C])[C])[C]([C])[C]1[C][C][C]2[C]3[C][C][C]4[C][C]([C][C][C]4[C]3[C][C]C12[C])O[C][C] 428.365430776 CNP0203910 C29H48O2 41.0391:[C3H5]+;55.054:[C4H6]+H+;57.0698:[C4H8]+H+;69.0702:[C5H9]+;71.0852:[C5H11]+;79.0549:[C6H9-2H]+;81.0696:[C6H10-H]+;82.0725:[C6H10]+;83.0856:[C6H10]+H+;85.0665:[C5H8O]+H+;85.1014:[C6H12]+H+;93.0696:[C7H11-2H]+;95.0855:[C7H11]+;96.089:[C7H13-H]+;97.0643:[C6H9O]+;97.1011:[C7H13]+;101.0591:[C5H8O2]+H+;107.085:[C8H13-2H]+;109.0642:[C7H11O-2H]+;109.1007:[C8H14-H]+;111.0799:[C7H11O]+;111.1176:[C8H14]+H+;113.0593:[C6H10O2-H]+;115.0755:[C6H10O2]+H+;121.0996:[C9H15-2H]+;123.0801:[C8H13O-2H]+;123.1169:[C9H15]+;125.0602:[C7H9O2]+;125.0957:[C8H13O]+;125.1303:[C9H17]+;126.0621:[C7H9O2]+H+;133.1006:[C10H15-2H]+;135.1172:[C10H15]+;136.12:[C10H15]+H+;137.1337:[C10H18-H]+;147.1168:[C11H17-2H]+;149.0965:[C10H15O-2H]+;149.1331:[C11H17]+;163.1108:[C11H17O-2H]+;163.1471:[C12H19]+;201.1648:[C15H23-2H]+;217.158:[C15H23O-2H]+;255.2105:[C19H29-2H]+;257.2285:[C19H29]+;272.2071:[C19H30O-2H]+;369.268:[C25H38O2-H]+;411.3598:[C29H48O-H]+;412.3626:[C29H48O]+;413.375:[C29H48O]+H+;414.3731:[C29H48O+H]+H+ 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2185.0;796.0;1213.0;653.0;753.0;1091.0;1191.0;1684.0;1234.0;1013.0;753.0;1572.0;1672.0;698.0;1684.0;1056.0;1834.0;920.0;696.0;1113.0;786.0;686.0;360.0;1101.0;1201.0;1456.0;1113.0;1213.0;1201.0;2384.0;338.0;653.0;753.0;448.0 2 97.9678:[c]([c]c([c])[N])Cl;151.9978:[c]1[c]c([c]c([c]1)N=[C][O])Cl;164.9865:[c]1[c]c([c]c(c1[C]=O)N=[C])Cl;181.9911:[c]1[c]c([c]c(c1[C]=O)N=[C][O])Cl;182.9962:[c]1[c]c([c]c(c1[C]=O)N=[C][O])Cl;189.0579:[c]1[c][c][c]c2c1C([N][C]([C])C(=N2)[O])=O;190.0612:[c]1[c][c][c]c2c1C([N][C]([C])C(=N2)[O])=O;191.0375:[C]1([C][C]2C(=N[c]c([c])C(N2[C]1)=O)[O])[O];199.0423:[c]1[c][c][c]c2c1C(N([C])[C]([C])C(=N2)[O])=O;205.018:[c]1[c]c([c]c2c1C([N][C]([C])[C]=N2)=O)Cl;207.0061:[c]1[c]c([c]c2c1C([N][C]C(=N2)[O])=O)Cl;207.0686:[C]1([C][C]2C(=Nc([c])[c]C(N2[C]1)=O)[O])O[C];208.0715:[C]1([C][C]2C(=Nc([c])[c]C(N2[C]1)=O)[O])O[C];215.0759:[c]1[c][c][c]c2c1C(N3[C][C][C][C]3C(=N2)[O])=O;217.0528:[c]([c])c1c([c])N=C([C]2[C][C]([C]N2C1=O)[O])[O];219.033:[c]1[c]c([c]c2c1C(N([C])[C]([C])[C]=N2)=O)Cl;227.0577:[C](=[C])[C]O[C]([C][C]C(=N[c][c][c]Cl)[O])[C];235.0638:[c]1[c]c([c]c2c1C(N3[C][C][C][C]3[C]=N2)=O)Cl;237.0448:[c]1[c]c([c]c2c1C(N([C])[C]([C])C(=N2)[O])=O)Cl;239.0597:[c]1[c]c([c]c([c]1)N=C([C]2[C][C]([C][N]2)[O])[O])Cl;243.0894:[c]1[c][c][c]c2c1C(N3[C][C]([C][C]3C(=N2)[O])O[C])=O;244.0934:[c]1[c][c][c]c2c1C(N3[C][C]([C][C]3C(=N2)[O])O[C])=O;249.0422:[c]1[c]c([c]c2c1C(N3[C][C][C][C]3C(=N2)[O])=O)Cl;253.0741:[c]1[c]c([c]c([c]1)N=C([C]2[C][C]([C][N]2)O[C])[O])Cl;254.0788:[c]1[c]c([c]c([c]1)N=C([C]2[C][C]([C][N]2)O[C])[O])Cl;255.0922:[C](=[C])[C]O[C]1[C][C]([C][O])N([C]1)C(c2[c][c][c][c][c]2)=O;261.0795:[C](=[C])[C]O[C]1[C][C]([C]=Nc2[c]c([c][c][c]2)Cl)[N][C]1;262.0837:[C](=[C])[C]O[C]1[C][C]([C]=Nc2[c]c([c][c][c]2)Cl)[N][C]1;263.0237:[c]1[c]c([c]c2c1C([N][C]([C][C]O[C])C(=N2)[O])=O)Cl;271.0838:[C](=[C])[C]O[C]1[C][C](C(=N[c][c][c]Cl)[O])N([C]1)[C]=O;271.12:[C](=[C])[C]O[C]1[C][C]2C(=Nc3[c][c][c][c]c3C(N2[C]1)=O)[O];279.0897:[C](=[C])[C]O[C]1[C][C](C(=Nc2[c]c([c][c][c]2)Cl)[O])[N][C]1;280.0933:[C](=[C])[C]O[C]1[C][C](C(=Nc2[c]c([c][c][c]2)Cl)[O])[N][C]1;281.0684:[c]1[c]c([c]c2c1C(N3[C][C]([C][C]3C(=N2)[O])O[C])=O)Cl 306.07712002 CNP0038487 C15H15ClN2O3 97.9678:[C4HClN]+;151.9978:[C7H4ClNO-H]+;164.9865:[C8HClNO+2H]+H+;181.9911:[C8H4ClNO2]+H+;182.9962:[C8H4ClNO2+H]+H+;189.0579:[C10H7N2O2+H]+H+;190.0612:[C10H7N2O2+2H]+H+;191.0375:[C9H8N2O3-H]+;199.0423:[C11H9N2O2-2H]+;205.018:[C10H5ClN2O]+H+;207.0061:[C9H5ClN2O2-H]+;207.0686:[C10H10N2O3]+H+;208.0715:[C10H10N2O3+H]+H+;215.0759:[C12H10N2O2]+H+;217.0528:[C11H10N2O3-H]+;219.033:[C11H7ClN2O]+H+;227.0577:[C11H13ClNO2]+H+;235.0638:[C12H9ClN2O+2H]+H+;237.0448:[C11H9ClN2O2]+H+;239.0597:[C11H10ClN2O2+H]+H+;243.0894:[C13H12N2O3-H]+;244.0934:[C13H12N2O3]+;249.0422:[C12H10ClN2O2]+;253.0741:[C12H12ClN2O2+H]+H+;254.0788:[C12H12ClN2O2+2H]+H+;255.0922:[C15H15NO3-2H]+;261.0795:[C14H12ClN2O+H]+H+;262.0837:[C14H12ClN2O+2H]+H+;263.0237:[C12H10ClN2O3-2H]+;271.0838:[C12H13ClN2O3+2H]+H+;271.12:[C15H15N2O3]+;279.0897:[C14H15ClN2O2]+H+;280.0933:[C14H15ClN2O2+H]+H+;281.0684:[C13H12ClN2O3+H]+H+ UHFFFAOYSA DUGLQGAPHNTGBR 515.8175417970351 97.9678_12.9;151.9978_10.0;164.9865_11.0;181.9911_16.4;182.9962_17.5;189.0579_197.7;190.0612_8.7;191.0375_14.6;199.0423_52.0;205.018_10.4;207.0061_11.4;207.0686_133.2;208.0715_20.8;215.0759_10.2;217.0528_58.3;219.033_11.0;227.0577_20.2;235.0638_64.5;237.0448_9.8;239.0597_9.6;243.0894_228.9;244.0934_19.1;249.0422_8.3;253.0741_112.4;254.0788_12.9;255.0922_15.2;261.0795_208.1;262.0837_13.9;263.0237_8.5;271.0838_10.2;271.12_12.9;279.0897_520.3;280.0933_43.7;281.0684_14.2 34 51 686 686_CNP0038487 0.7980531293456214 0.9988494497878244 InChI=1S/C15H15ClN2O3/c1-2-7-21-12-5-6-18-13(12)14(19)17-11-8-9(16)3-4-10(11)15(18)20/h2-4,8,12-13H,1,5-7H2,(H,17,19) 2185.0;796.0;1213.0;653.0;753.0;1134.0;1234.0;1684.0;1234.0;1056.0;753.0;1572.0;1672.0;698.0;1684.0;1056.0;1834.0;920.0;696.0;1113.0;786.0;686.0;360.0;1101.0;1201.0;1456.0;1113.0;1213.0;1201.0;2384.0;338.0;653.0;753.0;448.0 2 97.9678:[c]([c]c([c])[N])Cl;151.9978:[c]1[c]c([c]c([c]1)N=[C][O])Cl;164.9865:[c]1[c]c([c]c(c1[C]=O)N=[C])Cl;181.9911:[c]1[c]c([c]c(c1[C]=O)N=[C][O])Cl;182.9962:[c]1[c]c([c]c(c1[C]=O)N=[C][O])Cl;189.0579:[c]1[c][c][c]c2c1C(N([C])[C]C(=N2)[O])=O;190.0612:[c]1[c][c][c]c2c1C(N([C])[C]C(=N2)[O])=O;191.0375:[C]1[C][C]([C]2C(=N[c]c([c])C(N12)=O)[O])[O];199.0423:[c]1[c][c][c]c2c1C(N([C][C])[C]C(=N2)[O])=O;205.018:[c]1[c]c([c]c2c1C(N([C])[C][C]=N2)=O)Cl;207.0061:[c]1[c]c([c]c2c1C([N][C]C(=N2)[O])=O)Cl;207.0686:[C]1[C][C]([C]2C(=Nc([c])[c]C(N12)=O)[O])O[C];208.0715:[C]1[C][C]([C]2C(=Nc([c])[c]C(N12)=O)[O])O[C];215.0759:[c]1[c][c][c]c2c1C(N3[C][C][C][C]3C(=N2)[O])=O;217.0528:[c]([c])c1c([c])N=C([C]2[C]([C][C]N2C1=O)[O])[O];219.033:[c]1[c]c([c]c2c1C(N([C][C])[C][C]=N2)=O)Cl;227.0577:[C](=[C])[C]O[C]([C][C])[C]C(=N[c][c][c]Cl)[O];235.0638:[c]1[c]c([c]c2c1C(N3[C][C][C][C]3[C]=N2)=O)Cl;237.0448:[c]1[c]c([c]c2c1C(N([C][C])[C]C(=N2)[O])=O)Cl;239.0597:[c]1[c]c([c]c([c]1)N=C([C]2[C]([C][C][N]2)[O])[O])Cl;243.0894:[c]1[c][c][c]c2c1C(N3[C][C][C]([C]3C(=N2)[O])O[C])=O;244.0934:[c]1[c][c][c]c2c1C(N3[C][C][C]([C]3C(=N2)[O])O[C])=O;249.0422:[c]1[c]c([c]c2c1C(N3[C][C][C][C]3C(=N2)[O])=O)Cl;253.0741:[c]1[c]c([c]c([c]1)N=C([C]2[C]([C][C][N]2)O[C])[O])Cl;254.0788:[c]1[c]c([c]c([c]1)N=C([C]2[C]([C][C][N]2)O[C])[O])Cl;255.0922:[C](=[C])[C]O[C]1[C][C]N([C]1[C][O])C(c2[c][c][c][c][c]2)=O;261.0795:[C](=[C])[C]O[C]1[C][C][N][C]1[C]=Nc2[c]c([c][c][c]2)Cl;262.0837:[C](=[C])[C]O[C]1[C][C][N][C]1[C]=Nc2[c]c([c][c][c]2)Cl;263.0237:[c]1[c]c([c]c2c1C([N][C]([C]([C])O[C])C(=N2)[O])=O)Cl;271.0838:[C](=[C])[C]O[C]1[C][C]N([C]1C(=N[c][c][c]Cl)[O])[C]=O;271.12:[C](=[C])[C]O[C]1[C][C]N2[C]1C(=Nc3[c][c][c][c]c3C2=O)[O];279.0897:[C](=[C])[C]O[C]1[C][C][N][C]1C(=Nc2[c]c([c][c][c]2)Cl)[O];280.0933:[C](=[C])[C]O[C]1[C][C][N][C]1C(=Nc2[c]c([c][c][c]2)Cl)[O];281.0684:[c]1[c]c([c]c2c1C(N3[C][C][C]([C]3C(=N2)[O])O[C])=O)Cl 306.07712002 CNP0405532 C15H15ClN2O3 97.9678:[C4HClN]+;151.9978:[C7H4ClNO-H]+;164.9865:[C8HClNO+2H]+H+;181.9911:[C8H4ClNO2]+H+;182.9962:[C8H4ClNO2+H]+H+;189.0579:[C10H7N2O2+H]+H+;190.0612:[C10H7N2O2+2H]+H+;191.0375:[C9H8N2O3-H]+;199.0423:[C11H9N2O2-2H]+;205.018:[C10H5ClN2O]+H+;207.0061:[C9H5ClN2O2-H]+;207.0686:[C10H10N2O3]+H+;208.0715:[C10H10N2O3+H]+H+;215.0759:[C12H10N2O2]+H+;217.0528:[C11H10N2O3-H]+;219.033:[C11H7ClN2O]+H+;227.0577:[C11H13ClNO2]+H+;235.0638:[C12H9ClN2O+2H]+H+;237.0448:[C11H9ClN2O2]+H+;239.0597:[C11H10ClN2O2+H]+H+;243.0894:[C13H12N2O3-H]+;244.0934:[C13H12N2O3]+;249.0422:[C12H10ClN2O2]+;253.0741:[C12H12ClN2O2+H]+H+;254.0788:[C12H12ClN2O2+2H]+H+;255.0922:[C15H15NO3-2H]+;261.0795:[C14H12ClN2O+H]+H+;262.0837:[C14H12ClN2O+2H]+H+;263.0237:[C12H10ClN2O3-2H]+;271.0838:[C12H13ClN2O3+2H]+H+;271.12:[C15H15N2O3]+;279.0897:[C14H15ClN2O2]+H+;280.0933:[C14H15ClN2O2+H]+H+;281.0684:[C13H12ClN2O3+H]+H+ UHFFFAOYSA PHPAGAAOHHYHHT 515.2240678148767 97.9678_12.9;151.9978_10.0;164.9865_11.0;181.9911_16.4;182.9962_17.5;189.0579_197.7;190.0612_8.7;191.0375_14.6;199.0423_52.0;205.018_10.4;207.0061_11.4;207.0686_133.2;208.0715_20.8;215.0759_10.2;217.0528_58.3;219.033_11.0;227.0577_20.2;235.0638_64.5;237.0448_9.8;239.0597_9.6;243.0894_228.9;244.0934_19.1;249.0422_8.3;253.0741_112.4;254.0788_12.9;255.0922_15.2;261.0795_208.1;262.0837_13.9;263.0237_8.5;271.0838_10.2;271.12_12.9;279.0897_520.3;280.0933_43.7;281.0684_14.2 34 51 686 686_CNP0405532 0.7959697858616583 0.9454138507722776 InChI=1S/C15H14O7/c1-15(19)13(17)12(22-14(15)18)8-5-7-3-4-11(16)21-9(7)6-10(8)20-2/h3-6,12-13,17,19H,1-2H3 1551.0;1268.0;708.0;808.0;1168.0;1068.0;1056.0;1056.0;1492.0;1268.0;1868.0;808.0;1056.0;1068.0;1584.0;2196.0;708.0;1056.0;1156.0;1056.0;708.0;808.0;820.0;1604.0;2284.0;808.0;708.0;1244.0;2384.0;708.0;808.0;696.0 2 171.0484:[c]1[c]c2[c]c(c([c]c2o[c]1)O[C])[C];182.9962:[c]1[c]c2[c]c([c][c]c2oc1=O)[C][C][O];189.0579:[c]1[c]c2[c]c(c([c]c2oc1=O)O[C])[C];190.0612:[c]1[c]c2[c]c(c([c]c2oc1=O)O[C])[C];191.0375:[c]1[c]c2[c]c(c([c]c2oc1=O)[O])[C][O];199.0423:[c]1[c]c2[c]c(c([c]c2oc1=O)O[C])[C][C];199.9996:[c]1[c]c2[c]c([c][c]c2oc1=O)[C]O[C]=O;201.0103:[c]1[c]c2[c]c([c][c]c2oc1=O)[C]O[C]=O;205.018:[c]1[c]c(c([c]c1oc=O)O[C])[C]O[C]=O;207.0686:[c]1[c]c([c][c][c]1)[C]2[C](C([C])(C(=O)O2)[O])[O];208.0715:[c]1[c]c(c([c]c1oc([c])=O)O[C])[C][C][O];217.0528:[c]1[c]c2[c]c(c([c]c2oc1=O)O[C])[C][C][O];218.0096:[c]1[c]c2[c]c(c([c]c2oc1=O)[O])[C]O[C]=O;219.033:[c]1[c]c2[c]c(c([c]c2oc1=O)[O])[C]([C][O])[O];225.0798:c([c])(c([c][c])O[C])[C]1[C](C([C])(C(=O)O1)[O])[O];227.0577:[c]([c]c([c][C]1[C](C([C])(C(=O)O1)[O])[O])O[C])o;235.0638:[c]1[c]c2[c]c(c([c]c2oc1=O)O[C])[C]([C][O])[O];237.0448:[c]1[c]c(c([c]c1o)O[C])[C]2[C]([C](C(=O)O2)[O])[O];239.0597:[c]1[c]c(c([c]c1o)O[C])[C]2[C]([C](C(=O)O2)[O])[O];249.0422:[c]1[c]c([c][c]c1oc=O)[C]2[C](C([C])(C(=O)O2)[O])[O];253.0741:[c]1[c]c(c([c]c1o)O[C])[C]2[C](C([C])(C(=O)O2)[O])[O];254.0788:[c]1[c]c(c([c]c1o)O[C])[C]2[C](C([C])(C(=O)O2)[O])[O];255.0157:[c]1[c]c2[c]c([c][c]c2oc1=O)[C]3[C]C([C])(C(=O)O3)[O];255.0922:[c]1[c]c(c([c]c1oc=O)O[C])[C]([C]([C]([C])[O])[O])[O];257.0694:[c]([c]c([c][C]1[C](C([C])(C(=O)O1)[O])[O])O[C])oc=O;261.0795:[c][c]c1[c]c(c([c][c]1)O[C])[C]2[C](C([C])(C(=O)O2)[O])[O];262.0837:[c][c]c1[c]c(c([c][c]1)O[C])[C]2[C](C([C])(C(=O)O2)[O])[O];263.0237:[c]1[c]c(c([c]c1oc=O)O[C])[C]2[C]([C](C(=O)O2)[O])[O];271.0838:[c]([c]c([c][C]1[C](C([C])(C(=O)O1)[O])[O])O[C])oc([c])=O;279.0897:[c][c]c1[c]c(c([c]c1o)O[C])[C]2[C](C([C])(C(=O)O2)[O])[O];280.0933:[c][c]c1[c]c(c([c]c1o)O[C])[C]2[C](C([C])(C(=O)O2)[O])[O];281.0684:[c]1[c]c(c([c]c1oc=O)O[C])[C]2[C](C([C])(C(=O)O2)[O])[O] 306.073952788 CNP0124968 C15H14O7 171.0484:[C11H8O2-H]+;182.9962:[C11H5O3-2H]+;189.0579:[C11H8O3]+H+;190.0612:[C11H8O3+H]+H+;191.0375:[C10H5O4+H]+H+;199.0423:[C12H7O3]+;199.9996:[C11H4O4]+;201.0103:[C11H4O4]+H+;205.018:[C10H6O5-H]+;207.0686:[C11H8O4+2H]+H+;208.0715:[C11H9O4+2H]+H+;217.0528:[C12H10O4-H]+;218.0096:[C11H5O5]+H+;219.033:[C11H7O5]+;225.0798:[C11H12O5]+H+;227.0577:[C10H11O6]+;235.0638:[C12H10O5]+H+;237.0448:[C11H9O6]+;239.0597:[C11H9O6+H]+H+;249.0422:[C12H8O6]+H+;253.0741:[C12H12O6]+H+;254.0788:[C12H12O6+H]+H+;255.0157:[C14H8O5-H]+;255.0922:[C12H12O6+2H]+H+;257.0694:[C11H11O7+H]+H+;261.0795:[C14H14O5-H]+;262.0837:[C14H14O5]+;263.0237:[C12H9O7-2H]+;271.0838:[C12H12O7+2H]+H+;279.0897:[C14H14O6]+H+;280.0933:[C14H14O6+H]+H+;281.0684:[C13H12O7]+H+ UHFFFAOYSA XSUHWPFITUMCFA 487.6610484862252 171.0484_15.2;182.9962_17.5;189.0579_197.7;190.0612_8.7;191.0375_14.6;199.0423_52.0;199.9996_11.9;201.0103_15.2;205.018_10.4;207.0686_133.2;208.0715_20.8;217.0528_58.3;218.0096_13.3;219.033_11.0;225.0798_95.7;227.0577_20.2;235.0638_64.5;237.0448_9.8;239.0597_9.6;249.0422_8.3;253.0741_112.4;254.0788_12.9;255.0157_16.9;255.0922_15.2;257.0694_14.6;261.0795_208.1;262.0837_13.9;263.0237_8.5;271.0838_10.2;279.0897_520.3;280.0933_43.7;281.0684_14.2 32 51 686 686_CNP0124968 0.7972039229556808 0.9422916233020148 InChI=1S/C15H15ClN2O3/c1-15(14(20)21)13-10(6-7-18(15)12(19)8-16)9-4-2-3-5-11(9)17-13/h2-5,17H,6-8H2,1H3,(H,20,21) 1673.0;1629.0;1529.0;696.0;1158.0;1573.0;1573.0;1672.0;1772.0;653.0;1325.0;1772.0;1201.0;886.0;653.0;1584.0;1784.0;696.0;796.0;1584.0;2067.0;886.0;1664.0;2184.0;348.0;448.0;1001.0;2284.0;338.0;1596.0;2167.0;1224.0 2 171.0484:[C]1[C][c][c][C]([C])N1C([C]Cl)=O;189.0579:[C]1[C]c2c([c])[c]nc2C([C])(C(=O)[O])[N]1;190.0612:[C]1[C]c2c([c])[c]nc2C([C])(C(=O)[O])[N]1;191.0375:[C]([C])N(C([C]Cl)=O)[C]([C])C(=O)[O];199.0423:[c]1[c][c]c2[c]c(C([C])(C(=O)[O])[N])nc2[c]1;199.9996:[C]1[C][c][c][C](C(=O)[O])N1C([C]Cl)=O;201.0103:[C]1[C][c][c][C](C(=O)[O])N1C([C]Cl)=O;207.0686:[C]1[C]c2[c][c]nc2C([C])(C(=O)[O])N1[C]=O;208.0715:[C]1[C]c2[c][c]nc2C([C])(C(=O)[O])N1[C]=O;215.0759:[c]1[c][c]c2c3[C][C][N][C](c3nc2[c]1)C(=O)[O];217.0528:[C]1[C][c][c]C([C])(C(=O)[O])N1C([C]Cl)=O;219.033:[C]1[C]c2c([c])[c]nc2[C]([C])N1C([C]Cl)=O;227.0577:[c]1[c][c]c2[c]c(C([C])(C(=O)[O])[N][C]=O)nc2[c]1;229.1416:[c]1[c][c]c2c3[C][C]N(C([C])=O)[C]([C])c3nc2[c]1;235.0638:[c]1[c][c]c2c([C][C][N]C([C]Cl)=O)[c]nc2[c]1;237.0448:[C]1[C]c2[c][c]nc2C([C])([C]=O)N1C([C]Cl)=O;239.0597:[C]1[C]c2[c][c]nc2C([C])([C]=O)N1C([C]Cl)=O;243.0894:[c]1[c][c]c2c3[C][C]N([C]=O)[C](c3nc2[c]1)C(=O)[O];244.0934:[c]1[c][c]c2c3[C][C]N([C]=O)[C](c3nc2[c]1)C(=O)[O];249.0422:[C]1[C]c2c([c])[c]nc2C([C])([C]=O)N1C([C]Cl)=O;253.0741:[C]1[C]c2c([c])[c]nc2C([C])(C(=O)[O])N1[C][C]Cl;254.0788:[c]1[c][c]c2c3[C][C]N(C([C])=O)[C](c3nc2[c]1)C(=O)[O];255.0922:[c]1[c][c]c(c2[C][C]N(C([C])=O)C([C])([c]2)C(=O)[O])[c][c]1;257.0694:[c]([c])[c]n[c]C([C])(C(=O)[O])N([C][C])C([C]Cl)=O;261.0795:[c]1[c][c]c2c3[C][C]N(C([C]Cl)=O)[C]([C])c3nc2[c]1;262.0837:[c]1[c][c]c2c3[C][C]N(C([C]Cl)=O)[C]([C])c3nc2[c]1;263.0237:[c]1[c][c]c2[c]c([C](C(=O)[O])[N]C([C]Cl)=O)nc2[c]1;271.0838:[c]([c])[c][c]n[c]C([C])(C(=O)[O])N([C][C])C([C]Cl)=O;271.12:[c]1[c][c]c2c3[C][C]N(C([C])=O)C([C])(c3nc2[c]1)C(=O)[O];279.0897:[c]1[c][c]c2c([C])c(C([C])(C(=O)[O])[N][C][C]Cl)nc2[c]1;280.0933:[c]([c])c1c([c])c2[C][C]N([C][C]Cl)C([C])(c2n1)C(=O)[O];281.0684:[c]([c])c1[c]c2[C][C]N(C([C]Cl)=O)C([C])(c2n1)C(=O)[O] 306.07712002 CNP0393980 C15H15ClN2O3 171.0484:[C8H8ClNO+H]+H+;189.0579:[C10H10N2O2-H]+;190.0612:[C10H10N2O2]+;191.0375:[C7H10ClNO3]+;199.0423:[C11H9N2O2-2H]+;199.9996:[C8H7ClNO3]+;201.0103:[C8H7ClNO3]+H+;207.0686:[C10H9N2O3+H]+H+;208.0715:[C10H9N2O3+2H]+H+;215.0759:[C12H10N2O2]+H+;217.0528:[C9H10ClNO3+H]+H+;219.033:[C11H10ClN2O-2H]+;227.0577:[C12H9N2O3-2H]+;229.1416:[C14H14N2O+2H]+H+;235.0638:[C12H11ClN2O]+H+;237.0448:[C11H9ClN2O2]+H+;239.0597:[C11H9ClN2O2+2H]+H+;243.0894:[C13H10N2O3]+H+;244.0934:[C13H10N2O3+H]+H+;249.0422:[C12H10ClN2O2]+;253.0741:[C12H12ClN2O2+H]+H+;254.0788:[C14H12N2O3-2H]+;255.0922:[C15H14NO3-H]+;257.0694:[C11H13ClN2O3]+H+;261.0795:[C14H13ClN2O]+H+;262.0837:[C14H13ClN2O+H]+H+;263.0237:[C12H8ClN2O3]+;271.0838:[C12H14ClN2O3+H]+H+;271.12:[C15H15N2O3]+;279.0897:[C14H13ClN2O2+2H]+H+;280.0933:[C14H14ClN2O2+2H]+H+;281.0684:[C13H13ClN2O3]+H+ UHFFFAOYSA SXJDKZJOZGOSBC 486.0505487875831 171.0484_15.2;189.0579_197.7;190.0612_8.7;191.0375_14.6;199.0423_52.0;199.9996_11.9;201.0103_15.2;207.0686_133.2;208.0715_20.8;215.0759_10.2;217.0528_58.3;219.033_11.0;227.0577_20.2;229.1416_17.1;235.0638_64.5;237.0448_9.8;239.0597_9.6;243.0894_228.9;244.0934_19.1;249.0422_8.3;253.0741_112.4;254.0788_12.9;255.0922_15.2;257.0694_14.6;261.0795_208.1;262.0837_13.9;263.0237_8.5;271.0838_10.2;271.12_12.9;279.0897_520.3;280.0933_43.7;281.0684_14.2 32 51 686 686_CNP0393980 0.773515194977189 0.9161452125802124 InChI=1S/C15H14O7/c1-7(16)13-9-5-8(3-4-12(18)19)22-15(20)14(9)10(17)6-11(13)21-2/h3-4,6,8,17H,5H2,1-2H3,(H,18,19) 1068.0;1156.0;796.0;908.0;1256.0;708.0;808.0;1256.0;708.0;896.0;796.0;1772.0;2020.0;348.0;1584.0;1572.0;708.0;1324.0;2284.0;820.0;2384.0;348.0;448.0;708.0;808.0;1772.0 2 189.0579:C([C])(c1c([C])c([c][c]c1O[C])[C]=O)=O;190.0612:C([C])(c1c([C][C])[c]c([c]c1O[C])[O])=O;191.0375:[C]1[C]c2[c]c([c]c(c2C(=O)O1)[O])O[C];201.0103:C([C])(c1c2[C][C]OC(c2c([c][c]1)[O])=O)=O;205.018:c1([C])c([C]=O)c([c]c(c1C(=O)[O])[O])O[C];207.0686:C([C])(c1c([C])c(c([c]c1O[C])[O])[C]=O)=O;208.0715:C([C])(c1c([C])c(c([c]c1O[C])[O])[C]=O)=O;215.0759:[C]=[C][C][C]c1c(C([C])=O)c([c]c([c]1)[O])O[C];217.0528:C([C])(c1c2[C][C]OC(c2[c][c]c1O[C])=O)=O;218.0096:[C]1[C]c2c([C]=O)c([c]c(c2C(=O)O1)[O])O[C];219.033:[C]1[C]c2c([C]=O)c([c]c(c2C(=O)O1)[O])O[C];225.0798:C([C])(c(c1[C][C]OC(c1[c][O])=O)[c]O[C])=O;227.0577:[C](=[C][C]OC([c]c([c][c]O[C])[O])=O)C(=O)[O];235.0638:C([C])(c1c2[C][C]OC(c2c([c]c1O[C])[O])=O)=O;237.0448:[C](=[C][C]1[C][c]c(c([c][c][O])[O])C(=O)O1)C(=O)[O];239.0597:[C](=[C][C]([C])OC([c]c([c][c]O[C])[O])=O)C(=O)[O];249.0422:[C](=[C][C]1[C]c2[c]c([c]c(c2C(=O)O1)[O])[O])C(=O)[O];253.0741:[C](=[C][C]1[C][c]c(c([c][c]O[C])[O])C(=O)O1)C(=O)[O];254.0788:[C](=[C][C]([C][c]c(C([C])=O)[c]O[C])O[C]=O)C(=O)[O];255.0157:[C](=[C][C]1[C]c2c(C([C])=O)[c][c][c]c2C(=O)O1)C(=O)[O];255.0922:[C](=[C][C]([C][c]c(C([C])=O)[c]O[C])O[C]=O)C(=O)[O];261.0795:[C]=[C][C]1[C]c2c(C([C])=O)c([c]c(c2C(=O)O1)[O])O[C];262.0837:[C]=[C][C]1[C]c2c(C([C])=O)c([c]c(c2C(=O)O1)[O])O[C];279.0897:[C](=[C][C]([C]c1c(C([C])=O)c([c]c([c]1)[O])O[C])[O])C(=O)[O];280.0933:[C](=[C][C]([C]c1c(C([C])=O)c([c]c([c]1)[O])O[C])[O])C(=O)[O];281.0684:[C](=[C][C]1[C]c(c([C]=O)[c]O[C])c([c][O])C(=O)O1)C(=O)[O] 306.073952788 CNP0143282 C15H14O7 189.0579:[C11H8O3]+H+;190.0612:[C11H11O3-H]+;191.0375:[C10H8O4-H]+;201.0103:[C11H7O4-2H]+;205.018:[C10H7O5-2H]+;207.0686:[C11H10O4]+H+;208.0715:[C11H10O4+H]+H+;215.0759:[C13H13O3-2H]+;217.0528:[C12H9O4]+;218.0096:[C11H8O5-2H]+;219.033:[C11H8O5-H]+;225.0798:[C11H10O5+2H]+H+;227.0577:[C10H9O6+H]+H+;235.0638:[C12H11O5]+;237.0448:[C11H8O6]+H+;239.0597:[C11H11O6]+;249.0422:[C12H8O6]+H+;253.0741:[C12H11O6+H]+H+;254.0788:[C12H12O6+H]+H+;255.0157:[C14H8O5-H]+;255.0922:[C12H12O6+2H]+H+;261.0795:[C14H12O5]+H+;262.0837:[C14H12O5+H]+H+;279.0897:[C14H14O6]+H+;280.0933:[C14H14O6+H]+H+;281.0684:[C13H10O7+2H]+H+ UHFFFAOYSA JGQPTEIYIXWOJT 472.5637714822473 189.0579_197.7;190.0612_8.7;191.0375_14.6;201.0103_15.2;205.018_10.4;207.0686_133.2;208.0715_20.8;215.0759_10.2;217.0528_58.3;218.0096_13.3;219.033_11.0;225.0798_95.7;227.0577_20.2;235.0638_64.5;237.0448_9.8;239.0597_9.6;249.0422_8.3;253.0741_112.4;254.0788_12.9;255.0157_16.9;255.0922_15.2;261.0795_208.1;262.0837_13.9;279.0897_520.3;280.0933_43.7;281.0684_14.2 26 51 686 686_CNP0143282 0.7658511049392586 0.906957276496018 InChI=1S/C15H14O7/c1-22-12(19)6-11(18)15(21)8-5-10(17)13-7(14(8)20)3-2-4-9(13)16/h2-5,11,15-16,18,21H,6H2,1H3 908.0;808.0;1191.0;1291.0;1308.0;1684.0;1144.0;1244.0;808.0;1508.0;1408.0;1836.0;1572.0;448.0;1324.0;1224.0;2384.0;1420.0;1324.0;2020.0;820.0;2120.0;2284.0;1056.0;1156.0;1784.0;2384.0;696.0;796.0;1224.0 2 181.9911:[c]1[c][c][c]c2c1C(C(=[C]C2=O)[C][O])=O;182.9962:[c]1[c][c][c]c2c1C(C(=[C]C2=O)[C][O])=O;189.0579:[c]1[c][c]c(c2c1C(C(=[C][C]2)[C][O])=O)[O];190.0612:[c]1[c][c]c(c2c1C(C(=[C][C]2)[C][O])=O)[O];191.0375:[c]1[c][c]c(c(c1C([C][C][O])=O)[C]=O)[O];205.018:C1(=[C]C([c][c]C1=O)=O)[C]([C]([C][C]=O)[O])[O];207.0686:[c]1[c][c]c(c([c]1)C([C]=[C][C]([C][O])[O])=O)[O];208.0715:[c]1[c][c]c(c([c]1)C([C]=[C][C]([C][O])[O])=O)[O];217.0528:[c]1[c][c][c]c2c1C(C(=[C]C2=O)[C]([C][O])[O])=O;218.0096:[c]1[c][c]c(c(c1C([C][C]([C][O])[O])=O)[C]=O)[O];219.033:[c]1[c][c]c(c(c1C([C][C]([C][O])[O])=O)[C]=O)[O];225.0798:[c]([c][c])[c]C([C][C]([C]([C]C(=O)O[C])[O])[O])=O;227.0577:C(=[C]C([c])=O)([C]=O)[C]([C]([C]C(=O)O[C])[O])[O];235.0638:[c]1[c][c]c(c2c1C(C(=[C]C2=O)[C]([C][O])[O])=O)[O];237.0448:C1(=[C]C([c][c]C1=O)=O)[C]([C]([C]C(=O)O[C])[O])[O];239.0597:C1(=[C]C([c][c]C1=O)=O)[C]([C]([C]C(=O)O[C])[O])[O];243.0894:[C](=[C]C([c]c([c])[O])=O)[C]([C]([C]C(=O)O[C])[O])[O];249.0422:[c]1[c][c]c([c]c1C([C][C]([C]([C]C(=O)[O])[O])[O])=O)[O];253.0741:c1([c])[c]C([C]=C(C1=O)[C]([C]([C]C(=O)O[C])[O])[O])=O;254.0788:c([c])([c][c][O])C(C(=[C])[C]([C]([C]C(=O)O[C])[O])[O])=O;255.0157:[c]1[c][c][c]c2c1C(C(=[C]C2=O)[C]([C]([C][C]=O)[O])[O])=O;255.0922:c([c])([c][c][O])C(C(=[C])[C]([C]([C]C(=O)O[C])[O])[O])=O;257.0694:C(=[C]C([c][c][O])=O)([C]=O)[C]([C]([C]C(=O)O[C])[O])[O];261.0795:[c]1[c][c][c][c]c1C(C(=[C])[C]([C]([C]C(=O)O[C])[O])[O])=O;262.0837:[c]1[c][c][c][c]c1C(C(=[C])[C]([C]([C]C(=O)O[C])[O])[O])=O;263.0237:c1([c])c([c][O])C([C]=C(C1=O)[C]([C]([C]C(=O)[O])[O])[O])=O;271.0838:C(=[C]C([c]c([c])[O])=O)([C]=O)[C]([C]([C]C(=O)O[C])[O])[O];279.0897:[c]1[c][c]c([c]c1C(C(=[C])[C]([C]([C]C(=O)O[C])[O])[O])=O)[O];280.0933:[c]1[c][c]c([c]c1C(C(=[C])[C]([C]([C]C(=O)O[C])[O])[O])=O)[O];281.0684:c1([c])c([c][O])C([C]=C(C1=O)[C]([C]([C]C(=O)O[C])[O])[O])=O 306.073952788 CNP0351433 C15H14O7 181.9911:[C11H4O3-2H]+;182.9962:[C11H4O3-H]+;189.0579:[C11H7O3+H]+H+;190.0612:[C11H7O3+2H]+H+;191.0375:[C10H6O4]+H+;205.018:[C10H6O5-H]+;207.0686:[C11H9O4+H]+H+;208.0715:[C11H9O4+2H]+H+;217.0528:[C12H7O4+H]+H+;218.0096:[C11H8O5-2H]+;219.033:[C11H8O5-H]+;225.0798:[C11H12O5]+H+;227.0577:[C10H10O6]+H+;235.0638:[C12H9O5+H]+H+;237.0448:[C11H10O6-H]+;239.0597:[C11H10O6]+H+;243.0894:[C11H12O6+2H]+H+;249.0422:[C12H10O6-H]+;253.0741:[C12H11O6+H]+H+;254.0788:[C12H12O6+H]+H+;255.0157:[C14H8O5-H]+;255.0922:[C12H12O6+2H]+H+;257.0694:[C11H11O7+H]+H+;261.0795:[C14H12O5]+H+;262.0837:[C14H12O5+H]+H+;263.0237:[C12H9O7-2H]+;271.0838:[C12H12O7+2H]+H+;279.0897:[C14H14O6]+H+;280.0933:[C14H14O6+H]+H+;281.0684:[C13H12O7]+H+ UHFFFAOYSA AHOSYNROBPSBAT 467.82447287710994 181.9911_16.4;182.9962_17.5;189.0579_197.7;190.0612_8.7;191.0375_14.6;205.018_10.4;207.0686_133.2;208.0715_20.8;217.0528_58.3;218.0096_13.3;219.033_11.0;225.0798_95.7;227.0577_20.2;235.0638_64.5;237.0448_9.8;239.0597_9.6;243.0894_228.9;249.0422_8.3;253.0741_112.4;254.0788_12.9;255.0157_16.9;255.0922_15.2;257.0694_14.6;261.0795_208.1;262.0837_13.9;263.0237_8.5;271.0838_10.2;279.0897_520.3;280.0933_43.7;281.0684_14.2 30 51 686 686_CNP0351433 0.7760128660087827 0.8966956536685897 InChI=1S/C15H14O7/c1-22-11(18)6-7(16)5-9-13(19)8-3-2-4-10(17)12(8)15(21)14(9)20/h2-4,7,16-17,20H,5-6H2,1H3 908.0;1191.0;1291.0;448.0;1684.0;1144.0;1244.0;908.0;1684.0;1584.0;2020.0;1572.0;448.0;1324.0;1224.0;2384.0;1584.0;1324.0;2020.0;820.0;2120.0;2284.0;1056.0;1156.0;1784.0;2384.0;696.0;796.0;1224.0 2 182.9962:[c]1[c][c][c]c2c1C(C([C])=C(C2=O)[O])=O;189.0579:[c]1[c][c]c(c2c1[C]C([C])=C(C2=O)[O])[O];190.0612:[c]1[c][c]c(c2c1[C]C([C])=C(C2=O)[O])[O];191.0375:[c]1[c][c]c(c2c1C([C]=C(C2=O)[O])=O)[O];205.018:[C]([C]C=1C([c][c]C(C1[O])=O)=O)([C][C]=O)[O];207.0686:[c]1[c][c]c(c([c]1)C(C(=[C][C][C][O])[O])=O)[O];208.0715:[c]1[c][c]c(c([c]1)C(C(=[C][C][C][O])[O])=O)[O];217.0528:[c]1[c][c]c(c2c1C(C([C][C])=C(C2=O)[O])=O)[O];218.0096:[C]([C]C=1C(c([c])[c]C(C1[O])=O)=O)([C][C]=O)[O];219.033:[C]([C]C=1C(c([c])[c]C(C1[O])=O)=O)([C][C]=O)[O];225.0798:[C]([C][C]=C(C([c][c][c])=O)[O])([C]C(=O)O[C])[O];227.0577:[C]([C]C([C]=O)=C(C([c])=O)[O])([C]C(=O)O[C])[O];235.0638:[c]1[c][c]c(c2c1C(C([C][C][O])=C(C2=O)[O])=O)[O];237.0448:[C]([C]C=1C([c][c]C(C1[O])=O)=O)([C]C(=O)O[C])[O];239.0597:[C]([C]C=1C([c][c]C(C1[O])=O)=O)([C]C(=O)O[C])[O];243.0894:[C]([C][C]=C(C([c]c([c])[O])=O)[O])([C]C(=O)O[C])[O];249.0422:[C]([C]C=1C(c([c])c([c][O])C(C1[O])=O)=O)([C][C]=O)[O];253.0741:[C]([C]C=1C(c([c])[c]C(C1[O])=O)=O)([C]C(=O)O[C])[O];254.0788:[C]([C][C]=C(C(c([c][c])[c][O])=O)[O])([C]C(=O)O[C])[O];255.0157:[c]1[c][c]c(c2c1C(C([C][C][C][C]=O)=C(C2=O)[O])=O)[O];255.0922:[C]([C][C]=C(C(c([c][c])[c][O])=O)[O])([C]C(=O)O[C])[O];257.0694:[C]([C]C([C]=O)=C(C([c][c][O])=O)[O])([C]C(=O)O[C])[O];261.0795:[c]1[c][c]c(c([c]1)C(C(=[C][C][C][C]C(=O)O[C])[O])=O)[O];262.0837:[c]1[c][c]c(c([c]1)C(C(=[C][C][C][C]C(=O)O[C])[O])=O)[O];263.0237:[C]([C]C=1C(c([c])c([c][O])C(C1[O])=O)=O)([C]C(=O)[O])[O];271.0838:[C]([C]C([C]=O)=C(C([c]c([c])[O])=O)[O])([C]C(=O)O[C])[O];279.0897:[c]1[c][c]c(c([c]1)C(C(=[C][C][C]([C]C(=O)O[C])[O])[O])=O)[O];280.0933:[c]1[c][c]c(c([c]1)C(C(=[C][C][C]([C]C(=O)O[C])[O])[O])=O)[O];281.0684:[C]([C]C=1C(c([c])c([c][O])C(C1[O])=O)=O)([C]C(=O)O[C])[O] 306.073952788 CNP0288812 C15H14O7 182.9962:[C11H5O3-2H]+;189.0579:[C11H7O3+H]+H+;190.0612:[C11H7O3+2H]+H+;191.0375:[C10H5O4+H]+H+;205.018:[C10H6O5-H]+;207.0686:[C11H9O4+H]+H+;208.0715:[C11H9O4+2H]+H+;217.0528:[C12H6O4+2H]+H+;218.0096:[C11H7O5-H]+;219.033:[C11H7O5]+;225.0798:[C11H11O5+H]+H+;227.0577:[C10H10O6]+H+;235.0638:[C12H9O5+H]+H+;237.0448:[C11H10O6-H]+;239.0597:[C11H10O6]+H+;243.0894:[C11H12O6+2H]+H+;249.0422:[C12H8O6]+H+;253.0741:[C12H11O6+H]+H+;254.0788:[C12H12O6+H]+H+;255.0157:[C14H8O5-H]+;255.0922:[C12H12O6+2H]+H+;257.0694:[C11H11O7+H]+H+;261.0795:[C14H12O5]+H+;262.0837:[C14H12O5+H]+H+;263.0237:[C12H9O7-2H]+;271.0838:[C12H12O7+2H]+H+;279.0897:[C14H14O6]+H+;280.0933:[C14H14O6+H]+H+;281.0684:[C13H12O7]+H+ UHFFFAOYSA RBZWRPHGDHPVFR 462.5313478154175 182.9962_17.5;189.0579_197.7;190.0612_8.7;191.0375_14.6;205.018_10.4;207.0686_133.2;208.0715_20.8;217.0528_58.3;218.0096_13.3;219.033_11.0;225.0798_95.7;227.0577_20.2;235.0638_64.5;237.0448_9.8;239.0597_9.6;243.0894_228.9;249.0422_8.3;253.0741_112.4;254.0788_12.9;255.0157_16.9;255.0922_15.2;257.0694_14.6;261.0795_208.1;262.0837_13.9;263.0237_8.5;271.0838_10.2;279.0897_520.3;280.0933_43.7;281.0684_14.2 29 51 686 686_CNP0288812 0.7692901951227931 0.8805538537985519 InChI=1S/C15H14O7/c1-15(21)6-12(18)10(16)5-9(15)8-3-7(22-2)4-11(17)13(8)14(19)20/h3-6,17-18,21H,1-2H3,(H,19,20) 1144.0;1044.0;796.0;1156.0;1056.0;1056.0;1224.0;1224.0;1044.0;1320.0;796.0;1060.0;2384.0;796.0;1224.0;1324.0;960.0;1508.0;2120.0;820.0;2384.0;348.0;448.0;696.0;796.0;1508.0 2 189.0579:c1([c]c(C(=[C])[C]([C])[O])[c]c([c]1)[O])O[C];190.0612:c1([c]c(C(=[C])[C]([C])[O])[c]c([c]1)[O])O[C];191.0375:c1([c]c([C]=[C])c(c([c]1)[O])C(=O)[O])O[C];199.9996:c1([c]c([C]=[C][C]=O)c([c][c]1)C(=O)[O])O[C];201.0103:c1([c]c([C]=[C][C]=O)c([c][c]1)C(=O)[O])O[C];205.018:c1([c]c([C]=[C][C]=O)c(c([c]1)[O])C(=O)[O])[O];207.0686:[c]([c][c]C1=[C]C(C(=[C]C1([C])[O])[O])=O)O[C];208.0715:[c]([c][c]C1=[C]C(C(=[C]C1([C])[O])[O])=O)O[C];217.0528:c1([c]c([C]=[C]C(C(=[C])[O])=O)[c]c([c]1)[O])O[C];218.0096:[c]1[c]c([C]=[C]C([C][O])=O)c(c([c]1)[O])C(=O)[O];219.033:c1([c]c([C]=[C][C]=O)c(c([c]1)[O])C(=O)[O])O[C];225.0798:c1([c]c([C][C]([C])[O])c(c([c]1)[O])C(=O)[O])O[C];227.0577:C(=[C]C([C][O])=O)([c]c([c][O])C(=O)[O])[C]([C])[O];235.0638:c1([c]c(C(=[C])[C]([C])[O])c(c([c]1)[O])C(=O)[O])O[C];237.0448:C1(=[C]C(C(=[C]C1([C])[O])[O])=O)[c]c([c][O])C(=O)[O];239.0597:C1(=[C]C(C(=[C]C1([C])[O])[O])=O)[c]c([c][O])C(=O)[O];249.0422:c1([c]c([C]=[C]C([C][O])=O)c(c([c]1)[O])C(=O)[O])O[C];253.0741:c1([c]c([C][C]([C]=[C][O])[O])c(c([c]1)[O])C(=O)[O])O[C];254.0788:[c]([c]c(c([c]C(=[C][C]=O)[C]([C])[O])C(=O)[O])[O])O[C];255.0157:[c]1[c]c(C2=[C]C(C(=[C]C2([C])[O])[O])=O)c([c][c]1)C(=O)[O];255.0922:[c]([c]c(c([c][C]C([C])([C]=[C][O])[O])C(=O)[O])[O])O[C];261.0795:c1([c]c(C2=[C]C(C(=[C]C2([C])[O])[O])=O)[c]c([c]1)[O])O[C];262.0837:c1([c]c(C2=[C]C(C(=[C]C2([C])[O])[O])=O)[c]c([c]1)[O])O[C];279.0897:c1([c]c(C(=[C])C([C])([C]=[C][O])[O])c(c([c]1)[O])C(=O)[O])O[C];280.0933:c1([c]c(C(=[C])C([C])([C]=[C][O])[O])c(c([c]1)[O])C(=O)[O])O[C];281.0684:c1([c]c([C][C]([C]=C([C]=O)[O])[O])c(c([c]1)[O])C(=O)[O])O[C] 306.073952788 CNP0350954 C15H14O7 189.0579:[C11H10O3-H]+;190.0612:[C11H10O3]+;191.0375:[C10H8O4-H]+;199.9996:[C11H5O4-H]+;201.0103:[C11H5O4]+;205.018:[C10H5O5]+;207.0686:[C11H11O4]+;208.0715:[C11H11O4]+H+;217.0528:[C12H9O4]+;218.0096:[C11H5O5]+H+;219.033:[C11H8O5-H]+;225.0798:[C11H11O5+H]+H+;227.0577:[C10H8O6+2H]+H+;235.0638:[C12H12O5-H]+;237.0448:[C11H9O6]+;239.0597:[C11H9O6+H]+H+;249.0422:[C12H9O6]+;253.0741:[C12H10O6+2H]+H+;254.0788:[C12H11O6+2H]+H+;255.0157:[C14H8O5-H]+;255.0922:[C12H12O6+2H]+H+;261.0795:[C14H12O5]+H+;262.0837:[C14H12O5+H]+H+;279.0897:[C14H14O6]+H+;280.0933:[C14H14O6+H]+H+;281.0684:[C13H10O7+2H]+H+ UHFFFAOYSA JUCAQYMTIGGTQV 454.2051242862749 189.0579_197.7;190.0612_8.7;191.0375_14.6;199.9996_11.9;201.0103_15.2;205.018_10.4;207.0686_133.2;208.0715_20.8;217.0528_58.3;218.0096_13.3;219.033_11.0;225.0798_95.7;227.0577_20.2;235.0638_64.5;237.0448_9.8;239.0597_9.6;249.0422_8.3;253.0741_112.4;254.0788_12.9;255.0157_16.9;255.0922_15.2;261.0795_208.1;262.0837_13.9;279.0897_520.3;280.0933_43.7;281.0684_14.2 26 51 686 686_CNP0350954 0.7498531039384778 0.8732872666124081 InChI=1S/C15H14O7/c1-6-3-8(16)7-5-21-10-4-9(17)14(20-2)12(15(18)19)11(10)13(7)22-6/h4,6,17H,3,5H2,1-2H3,(H,18,19) 1268.0;1572.0;1672.0;1056.0;1256.0;1156.0;1068.0;1224.0;1324.0;1056.0;1056.0;808.0;1868.0;1224.0;708.0;1668.0;708.0;1308.0;1408.0;820.0;1868.0;348.0;448.0;808.0;696.0;796.0;1772.0 2 164.9865:c1([c]c([c]c(c1[O])C(=O)[O])[O])[O];189.0579:[C]1([C])[C]C(C=2[C]Oc([c])c([c])C2O1)=O;190.0612:[C]1([C])[C]C(C=2[C]Oc([c])c([c])C2O1)=O;191.0375:[C]=1[C]Oc2[c]c(c([c]c2C1[O])O[C])[O];199.9996:C=1([C]Oc2[c]c(c([c]c2[C]1)O[C])[O])[C]=O;201.0103:C=1([C]Oc2[c]c(c([c]c2[C]1)O[C])[O])[C]=O;205.018:[C]=1[C]Oc2[c]c([c]c(c2C1[O])C(=O)[O])[O];207.0686:[C]1([C])[C]C(C=2[C]Oc([c][c][O])[c]C2O1)=O;208.0715:[C]1([C])[C]C(C=2[C]Oc([c][c][O])[c]C2O1)=O;217.0528:C=1([C]Oc2[c]c(c([c]c2[C]1)O[C])[O])C([C])=O;218.0096:C=1([C]Oc2[c]c(c([c]c2C1[O])O[C])[O])[C]=O;219.033:[C]=1[C]Oc2[c]c(c(c(c2[C]1)C(=O)[O])O[C])[O];225.0798:[C]([C])O[C]c1[c][c]c(c(c1C(=O)[O])O[C])[O];235.0638:[C]1([C])[C]C(C=2[C]Oc([c])c([c]C(=O)[O])C2O1)=O;237.0448:[C]=1[C]Oc2[c]c(c(c(c2C1[O])C(=O)[O])O[C])[O];239.0597:[C]([C])O[C]c1c([c]c(c(c1C(=O)[O])O[C])[O])[O];249.0422:C=1([C]Oc2[c]c(c(c(c2[C]1)C(=O)[O])O[C])[O])[C]=O;253.0741:[C]([C])O[C]c1c([c]c(c(c1C(=O)[O])O[C])[O])O[C];254.0788:[C]([C])O[C]c1c([c]c(c(c1C(=O)[O])O[C])[O])O[C];255.0157:[C]1([C])[C]C(C=2[C]Oc3[c][c][c]c(c3C2O1)C(=O)[O])=O;255.0922:[C]([C])([C])O[C]c1c([c]c(c(c1C(=O)[O])O[C])[O])[O];261.0795:[C]1([C])[C]C(C=2[C]Oc3[c]c(c([c]c3C2O1)O[C])[O])=O;262.0837:[C]1([C])[C]C(C=2[C]Oc3[c]c(c([c]c3C2O1)O[C])[O])=O;263.0237:C=1([C]Oc2[c]c(c(c(c2C1[O])C(=O)[O])O[C])[O])[C]=O;279.0897:[C]([C])([C])OC1=[C][C]Oc2[c]c(c(c(c21)C(=O)[O])O[C])[O];280.0933:[C]([C])([C])OC1=[C][C]Oc2[c]c(c(c(c21)C(=O)[O])O[C])[O];281.0684:[C]1[C]C(C=2[C]O[c]c(c(c([c][O])O[C])C(=O)[O])C2O1)=O 306.073952788 CNP0201478 C15H14O7 164.9865:[C7H3O5-2H]+;189.0579:[C11H8O3]+H+;190.0612:[C11H8O3+H]+H+;191.0375:[C10H6O4]+H+;199.9996:[C11H6O4-2H]+;201.0103:[C11H6O4-H]+;205.018:[C10H4O5]+H+;207.0686:[C11H10O4]+H+;208.0715:[C11H10O4+H]+H+;217.0528:[C12H8O4]+H+;218.0096:[C11H6O5]+;219.033:[C11H8O5-H]+;225.0798:[C11H10O5+2H]+H+;235.0638:[C12H10O5]+H+;237.0448:[C11H8O6]+H+;239.0597:[C11H10O6]+H+;249.0422:[C12H8O6]+H+;253.0741:[C12H12O6]+H+;254.0788:[C12H12O6+H]+H+;255.0157:[C14H8O5-H]+;255.0922:[C12H12O6+2H]+H+;261.0795:[C14H12O5]+H+;262.0837:[C14H12O5+H]+H+;263.0237:[C12H8O7-H]+;279.0897:[C14H14O6]+H+;280.0933:[C14H14O6+H]+H+;281.0684:[C13H10O7+2H]+H+ UHFFFAOYSA ZXGSOJZTAIDGMW 450.4568911466644 164.9865_11.0;189.0579_197.7;190.0612_8.7;191.0375_14.6;199.9996_11.9;201.0103_15.2;205.018_10.4;207.0686_133.2;208.0715_20.8;217.0528_58.3;218.0096_13.3;219.033_11.0;225.0798_95.7;235.0638_64.5;237.0448_9.8;239.0597_9.6;249.0422_8.3;253.0741_112.4;254.0788_12.9;255.0157_16.9;255.0922_15.2;261.0795_208.1;262.0837_13.9;263.0237_8.5;279.0897_520.3;280.0933_43.7;281.0684_14.2 27 51 686 686_CNP0201478 0.7509481084262357 0.8728801779792414 InChI=1S/C15H14O7/c1-6-12-10(15(20,13(6)18)14(19)21-2)11(17)9-7(16)4-3-5-8(9)22-12/h3-6,10,12,16,20H,1-2H3 1256.0;1156.0;796.0;696.0;1044.0;1156.0;1244.0;1684.0;1672.0;1772.0;796.0;1056.0;1044.0;1592.0;1920.0;896.0;1156.0;1224.0;796.0;1324.0;1920.0;820.0;2020.0;2296.0;1056.0;1156.0;1056.0;2396.0;696.0;796.0;1224.0 2 98.9748:[C]([C]=O)(C(=O)[O])[O];171.0484:[c]1[c][c]c2c([c]1)C([C][C]([C][C])O2)=O;189.0579:[c]1[c][c]c2c(c1[O])C([C][C]([C][C])O2)=O;190.0612:[c]1[c][c]c2c(c1[O])C([C][C]([C][C])O2)=O;191.0375:[c]1[c][c]c2c(c1[O])C([C]([C]O2)[C][O])=O;199.0423:[c]1[c][c]c2c([c]1)C([C][C]([C]([C])[C]=O)O2)=O;201.0103:[c]1[c][c]c2c(c1[O])C([C][C]([C][C]=O)O2)=O;205.018:[C]1([C])[C]2[C](C([c][c]O2)=O)C(C1=O)([C]=O)[O];207.0686:[c]([c])c1[c]C([C]2[C]([C]([C])C([C]2[O])=O)O1)=O;208.0715:[c]([c])c1[c]C([C]2[C]([C]([C])C([C]2[O])=O)O1)=O;217.0528:[c]1[c][c]c2c(c1[O])C([C][C]([C]([C])[C]=O)O2)=O;218.0096:[c]1[c][c]c2c(c1[O])C([C]([C]O2)[C]([C]=O)[O])=O;219.033:[c]1[c][c]c2c(c1[O])C([C]([C]O2)[C]([C]=O)[O])=O;225.0798:[c]1[c][c]c([c]c1[O])O[C][C][C](C(=O)O[C])[O];227.0577:[C]([C])C(C([C]C([c][c][O])=O)(C(=O)O[C])[O])=O;235.0638:[c]1[c][c]c2c(c1[O])C([C]3[C]([C]C([C]3[O])=O)O2)=O;237.0448:[c]1[c][c]c2c(c1[O])C([C]([C]O2)[C](C(=O)[O])[O])=O;239.0597:[C]1([C])[C]2[C](C([c][c]O2)=O)C(C1=O)(C(=O)O[C])[O];249.0422:[c]1[c][c]c2c(c1[O])C([C]([C]O2)[C](C(=O)O[C])[O])=O;253.0741:[C]1([C])[C]2[C](C([c]c([c])O2)=O)C(C1=O)(C(=O)O[C])[O];254.0788:[c]([c][c][c]O[C][C]([C])C([C](C(=O)O[C])[O])=O)[c][O];255.0157:[c]1[c][c]c2c([c]1)C([C]3[C]([C]([C])C(C3([C]=O)[O])=O)O2)=O;255.0922:[c]([c][c][c]O[C][C]([C])C([C](C(=O)O[C])[O])=O)[c][O];257.0694:[C]1([C])[C]([C](C([c][c][O])=O)C(C1=O)(C(=O)O[C])[O])[O];261.0795:[c]1[c][c]c([c][c]1)O[C]2[C]([C])C(C([C]2)(C(=O)O[C])[O])=O;262.0837:[c]1[c][c]c([c][c]1)O[C]2[C]([C])C(C([C]2)(C(=O)O[C])[O])=O;263.0237:[c]1[c][c]c2c(c1[O])C([C]([C]O2)C([C]=O)(C(=O)[O])[O])=O;271.0838:[C]1([C])[C]([C](C([c]c([c])[O])=O)C(C1=O)(C(=O)O[C])[O])[O];279.0897:[c]1[c][c]c([c]c1[O])O[C]2[C]([C])C(C([C]2)(C(=O)O[C])[O])=O;280.0933:[c]1[c][c]c([c]c1[O])O[C]2[C]([C])C(C([C]2)(C(=O)O[C])[O])=O;281.0684:[C]1([C])[C]2[C](C(c(c([c])[O])[c]O2)=O)C(C1=O)(C(=O)O[C])[O] 306.073952788 CNP0266175 C15H14O7 98.9748:[C3HO4-2H]+;171.0484:[C11H8O2-H]+;189.0579:[C11H10O3-H]+;190.0612:[C11H10O3]+;191.0375:[C10H7O4]+;199.0423:[C12H8O3-H]+;201.0103:[C11H7O4-2H]+;205.018:[C10H6O5-H]+;207.0686:[C11H9O4+H]+H+;208.0715:[C11H9O4+2H]+H+;217.0528:[C12H10O4-H]+;218.0096:[C11H6O5]+;219.033:[C11H7O5]+;225.0798:[C11H10O5+2H]+H+;227.0577:[C10H10O6]+H+;235.0638:[C12H8O5+2H]+H+;237.0448:[C11H7O6+H]+H+;239.0597:[C11H10O6]+H+;249.0422:[C12H10O6-H]+;253.0741:[C12H11O6+H]+H+;254.0788:[C12H13O6]+H+;255.0157:[C14H8O5-H]+;255.0922:[C12H13O6+H]+H+;257.0694:[C11H11O7+H]+H+;261.0795:[C14H12O5]+H+;262.0837:[C14H12O5+H]+H+;263.0237:[C12H7O7]+;271.0838:[C12H12O7+2H]+H+;279.0897:[C14H14O6]+H+;280.0933:[C14H14O6+H]+H+;281.0684:[C13H12O7]+H+ UHFFFAOYSA XYPBPLZXRNQQJN 450.2469076886108 98.9748_11.9;171.0484_15.2;189.0579_197.7;190.0612_8.7;191.0375_14.6;199.0423_52.0;201.0103_15.2;205.018_10.4;207.0686_133.2;208.0715_20.8;217.0528_58.3;218.0096_13.3;219.033_11.0;225.0798_95.7;227.0577_20.2;235.0638_64.5;237.0448_9.8;239.0597_9.6;249.0422_8.3;253.0741_112.4;254.0788_12.9;255.0157_16.9;255.0922_15.2;257.0694_14.6;261.0795_208.1;262.0837_13.9;263.0237_8.5;271.0838_10.2;279.0897_520.3;280.0933_43.7;281.0684_14.2 31 51 686 686_CNP0266175 0.7544145469402943 0.8653328452771315 InChI=1S/C15H14O7/c1-21-14(19)15(20)10(17)6-5-9-12(15)13(18)11-7(16)3-2-4-8(11)22-9/h2-4,10,16-17,20H,5-6H2,1H3 1056.0;696.0;796.0;1144.0;1056.0;1244.0;1684.0;1672.0;1772.0;796.0;1144.0;1044.0;1920.0;2184.0;1144.0;1324.0;1224.0;696.0;1324.0;2020.0;820.0;2120.0;2296.0;1056.0;1156.0;1056.0;2396.0;696.0;796.0;1224.0 2 171.0484:[c]1[c][c]c2c([c]1)c([c]c([C][C])o2)=O;189.0579:[c]1[c][c]c2c(c1[O])c([c]c([C][C])o2)=O;190.0612:[c]1[c][c]c2c(c1[O])c([c]c([C][C])o2)=O;191.0375:[c]1[c][c]c2c(c1[O])c(c([c]o2)[C][O])=O;199.0423:[c]1[c][c]c2c([c]1)c([c]c([C][C][C][O])o2)=O;201.0103:[c]1[c][c]c2c(c1[O])c(c(c([C])o2)[C][O])=O;205.018:[C]1[C]c2c(c([c][c]o2)=O)C([C]1[O])([C]=O)[O];207.0686:[c]([c])c1[c]c(c2c([C][C][C]([C]2[O])[O])o1)=O;208.0715:[c]([c])c1[c]c(c2c([C][C][C]([C]2[O])[O])o1)=O;217.0528:[c]1[c][c]c2c(c1[O])c([c]c([C][C][C][O])o2)=O;218.0096:[c]1[c][c]c2c(c1[O])c(c([c]o2)[C]([C][O])[O])=O;219.033:[c]1[c][c]c2c(c1[O])c(c([c]o2)[C]([C][O])[O])=O;225.0798:[c]([c])[c]oc([C])[c]C([C]([C])[O])(C(=O)O[C])[O];227.0577:c([c])([c]c([c]C([C]([C])[O])(C(=O)O[C])[O])=O)[O];235.0638:[c]1[c][c]c2c(c1[O])c(c([c]o2)[C]([C]([C])[O])[O])=O;237.0448:[C]1[C]c2c(c([c][c]o2)=O)C([C]1[O])(C(=O)O[C])[O];239.0597:[C]1[C]c2c(c([c][c]o2)=O)C([C]1[O])(C(=O)O[C])[O];249.0422:[c]1[c][c]c2c(c1[O])c(c([c]o2)[C](C(=O)O[C])[O])=O;253.0741:[C]1[C]c2c(c([c]c([c])o2)=O)C([C]1[O])(C(=O)O[C])[O];254.0788:[c]([c])[c]oc([C])c(c=O)C([C]([C])[O])(C(=O)O[C])[O];255.0157:[c]1[c][c]c2c([c]1)c(c3c([C][C][C](C3([C]=O)[O])[O])o2)=O;255.0922:[C]1[C]c([c]C([C]1[O])(C(=O)O[C])[O])o[c][c]c([c])[O];257.0694:[C]1[C]c(c(c([c][c][O])=O)C([C]1[O])(C(=O)O[C])[O])o;261.0795:[c]1[c][c]c([c][c]1)oc2[C][C][C](C([c]2)(C(=O)O[C])[O])[O];262.0837:[c]1[c][c]c([c][c]1)oc2[C][C][C](C([c]2)(C(=O)O[C])[O])[O];263.0237:[c]1[c][c]c2c(c1[O])c(c([c]o2)C([C][O])(C(=O)[O])[O])=O;271.0838:[C]1[C]c(c(c([c]c([c])[O])=O)C([C]1[O])(C(=O)O[C])[O])o;279.0897:[c]1[c][c]c([c]c1[O])oc2[C][C][C](C([c]2)(C(=O)O[C])[O])[O];280.0933:[c]1[c][c]c([c]c1[O])oc2[C][C][C](C([c]2)(C(=O)O[C])[O])[O];281.0684:[C]1[C]c2c(c(c(c([c])[O])[c]o2)=O)C([C]1[O])(C(=O)O[C])[O] 306.073952788 CNP0321290 C15H14O7 171.0484:[C11H6O2]+H+;189.0579:[C11H8O3]+H+;190.0612:[C11H8O3+H]+H+;191.0375:[C10H5O4+H]+H+;199.0423:[C12H7O3]+;201.0103:[C11H7O4-2H]+;205.018:[C10H6O5-H]+;207.0686:[C11H9O4+H]+H+;208.0715:[C11H9O4+2H]+H+;217.0528:[C12H10O4-H]+;218.0096:[C11H7O5-H]+;219.033:[C11H7O5]+;225.0798:[C11H12O5]+H+;227.0577:[C10H10O6]+H+;235.0638:[C12H9O5+H]+H+;237.0448:[C11H10O6-H]+;239.0597:[C11H10O6]+H+;249.0422:[C12H8O6]+H+;253.0741:[C12H11O6+H]+H+;254.0788:[C12H12O6+H]+H+;255.0157:[C14H8O5-H]+;255.0922:[C12H12O6+2H]+H+;257.0694:[C11H11O7+H]+H+;261.0795:[C14H12O5]+H+;262.0837:[C14H12O5+H]+H+;263.0237:[C12H7O7]+;271.0838:[C12H12O7+2H]+H+;279.0897:[C14H14O6]+H+;280.0933:[C14H14O6+H]+H+;281.0684:[C13H12O7]+H+ UHFFFAOYSA ZABNGICOOSPAKV 446.3538610870841 171.0484_15.2;189.0579_197.7;190.0612_8.7;191.0375_14.6;199.0423_52.0;201.0103_15.2;205.018_10.4;207.0686_133.2;208.0715_20.8;217.0528_58.3;218.0096_13.3;219.033_11.0;225.0798_95.7;227.0577_20.2;235.0638_64.5;237.0448_9.8;239.0597_9.6;249.0422_8.3;253.0741_112.4;254.0788_12.9;255.0157_16.9;255.0922_15.2;257.0694_14.6;261.0795_208.1;262.0837_13.9;263.0237_8.5;271.0838_10.2;279.0897_520.3;280.0933_43.7;281.0684_14.2 30 51 686 686_CNP0321290 0.7540686435814401 0.8536668496317121 InChI=1S/C15H14O7/c1-6-3-7-4-8(16)12(13(17)11(7)15(19)21-6)9-5-10(20-2)14(18)22-9/h3-4,9-10,16-17H,5H2,1-2H3 1268.0;1551.0;348.0;1168.0;1268.0;1168.0;1056.0;1256.0;1516.0;808.0;1068.0;808.0;2284.0;2296.0;708.0;1168.0;1932.0;696.0;1628.0;2020.0;820.0;808.0;708.0;1432.0;2384.0;708.0;808.0;1072.0 2 189.0579:c1([C])[c]c2[c][c]c([C])c(c2c(=O)o1)[O];190.0612:c1([C])[c]c2[c]c(c([C])c(c2[c]o1)[O])[O];191.0375:c1([C])[c]c2[c]c([c]c(c2c(=O)o1)[O])[O];199.0423:c1([C])[c]c2[c][c]c([C][C])c(c2c(=O)o1)[O];199.9996:c1([C])[c]c2[c][c]c([C][O])c(c2c(=O)o1)[O];201.0103:c1([C])[c]c2[c][c]c([C][O])c(c2c(=O)o1)[O];205.018:[c]1[c]c2[c]c(c([C][O])c(c2c(=O)o1)[O])[O];207.0686:[c]1[c][c]c([C]2[C][C](C(=O)O2)O[C])c([c]1)[O];208.0715:[c]1[c]c(c([C][C][C]([C]=O)O[C])c([c]1)[O])[O];217.0528:c1([C])[c]c2[c]c(c([C][C])c(c2c(=O)o1)[O])[O];218.0096:[c]1[c]c(c([C]2[C][C]C(=O)O2)c(c1c=O)[O])[O];219.033:c1([C])[c]c2[c]c(c([C][O])c(c2c(=O)o1)[O])[O];225.0798:[c]([c])[c]c(c([C]OC([C]([C])O[C])=O)[c][O])[O];227.0577:[C]1([C][C](C(=O)O1)O[C])c([c][O])c([c]c=O)[O];235.0638:c1([C])[c]c2[c]c(c([C]([C])[O])c(c2c(=O)o1)[O])[O];237.0448:[c]1[c]c(c([C]2[C][C](C(=O)O2)[O])c(c1c=O)[O])[O];239.0597:c([c])(c([C]OC([C]([C])O[C])=O)c([c]c=O)[O])[O];249.0422:c1([C])[c]c2[c]c(c([C]O[C]=O)c(c2c(=O)o1)[O])[O];253.0741:[c]1[c]c(c([C][C][C]([C]=O)O[C])c(c1c(=O)o)[O])[O];254.0788:c([C])([c])oc([c]c([c][C]OC([C]([C])O[C])=O)[O])=O;255.0157:c1([C])[c]c2[c][c]c([C]3[C][C]C(=O)O3)c(c2c(=O)o1)[O];261.0795:c1([C])[c]c2[c]c(c([C][C][C]O[C])c(c2c(=O)o1)[O])[O];262.0837:c1([C])[c]c2[c]c(c([C][C][C]O[C])c(c2c(=O)o1)[O])[O];263.0237:c1([c])[c]c(c([C]2[C][C](C(=O)O2)[O])c(c1c(=O)o)[O])[O];271.0838:[c]([C])oc([c]c(c([c][O])[C]1[C][C](C(=O)O1)O[C])[O])=O;279.0897:c1([C])[c]c2[c]c(c([C]([C][C]O[C])[O])c(c2c(=O)o1)[O])[O];280.0933:c1([C])[c]c2[c]c(c([C]([C][C]O[C])[O])c(c2c(=O)o1)[O])[O];281.0684:c1([c])[c]c(c([C]2[C][C](C(=O)O2)O[C])c(c1c(=O)o)[O])[O] 306.073952788 CNP0109033 C15H14O7 189.0579:[C11H6O3+2H]+H+;190.0612:[C11H8O3+H]+H+;191.0375:[C10H7O4]+;199.0423:[C12H8O3-H]+;199.9996:[C11H6O4-2H]+;201.0103:[C11H6O4-H]+;205.018:[C10H5O5]+;207.0686:[C11H8O4+2H]+H+;208.0715:[C11H10O4+H]+H+;217.0528:[C12H10O4-H]+;218.0096:[C11H6O5]+;219.033:[C11H8O5-H]+;225.0798:[C11H11O5+H]+H+;227.0577:[C10H9O6+H]+H+;235.0638:[C12H10O5]+H+;237.0448:[C11H7O6+H]+H+;239.0597:[C11H10O6]+H+;249.0422:[C12H8O6]+H+;253.0741:[C12H10O6+2H]+H+;254.0788:[C12H12O6+H]+H+;255.0157:[C14H8O5-H]+;261.0795:[C14H14O5-H]+;262.0837:[C14H14O5]+;263.0237:[C12H8O7-H]+;271.0838:[C12H12O7+2H]+H+;279.0897:[C14H14O6]+H+;280.0933:[C14H14O6+H]+H+;281.0684:[C13H11O7+H]+H+ UHFFFAOYSA RIGNEELUCYJHBN 440.33633589064897 189.0579_197.7;190.0612_8.7;191.0375_14.6;199.0423_52.0;199.9996_11.9;201.0103_15.2;205.018_10.4;207.0686_133.2;208.0715_20.8;217.0528_58.3;218.0096_13.3;219.033_11.0;225.0798_95.7;227.0577_20.2;235.0638_64.5;237.0448_9.8;239.0597_9.6;249.0422_8.3;253.0741_112.4;254.0788_12.9;255.0157_16.9;261.0795_208.1;262.0837_13.9;263.0237_8.5;271.0838_10.2;279.0897_520.3;280.0933_43.7;281.0684_14.2 28 51 686 686_CNP0109033 0.7505393981134466 0.8411944939797547 InChI=1S/C15H14O7/c1-3-6-10-15(22-11(6)16)5-4-7-8(12(17)19-2)13(18)21-14(20-10)9(7)15/h3-5,7,9-10,14,18H,1-2H3 1268.0;808.0;708.0;1056.0;1168.0;708.0;808.0;1256.0;1060.0;960.0;1392.0;1404.0;896.0;808.0;708.0;1056.0;1404.0;1504.0;820.0;808.0;708.0;972.0;708.0;808.0;696.0 2 98.9748:C([C]=C([O])[O])(=O)[O];189.0579:[C]([C])=C1[C]2C3([C]=[C][C][C]3[C]O2)OC1=O;190.0612:[C]([C])=C1[C]2C3([C]=[C][C][C]3[C]O2)OC1=O;191.0375:[C]1=[C][C][C]2[C](O[C]3C(=[C])C(=O)OC123)[O];205.018:[C]1=[C][C]2C([C]=O)=C([O])O[C]3[C]2C1([C]O3)[O];207.0686:[C]([C])=C1[C]2C3([C]=[C][C][C]3[C](O2)[O])OC1=O;208.0715:[C]([C])=C1[C]2C3([C]=[C][C][C]3[C](O2)[O])OC1=O;217.0528:[C]([C])=[C][C]1C2([C]=[C][C]3[C]=C([O])O[C]([C]32)O1)[O];218.0096:[C]1=[C][C]2[C]=C([O])O[C]3[C]2C14[C]([C]C(=O)O4)O3;219.033:[C]1=[C][C]2[C]=C([O])O[C]3[C]2C14[C]([C]C(=O)O4)O3;225.0798:[C]([C])=[C][C]O[C]1[C][C]C(C(=O)O[C])=C([O])O1;227.0577:[C]([C])=C([C]O[C]OC(=[C]C(=O)O[C])[O])[C]=O;235.0638:[C]1=[C][C]2[C]=C([O])O[C]3[C]2C14[C](C(=[C])C(=O)O4)O3;237.0448:[C]1=[C][C]2C(C(=O)O[C])=C([O])O[C]3[C]2C1([C]O3)[O];239.0597:[C]1=[C][C]2C(C(=O)O[C])=C([O])O[C]3[C]2C1([C]O3)[O];249.0422:[C]([C])=C1[C]2[C]([C]3[C]C([C]=O)=C([O])O[C]3O2)OC1=O;253.0741:[C]([C])=C([C]O[C]1[C][C]C(C(=O)O[C])=C([O])O1)[C]=O;254.0788:[C]([C])=C([C]O[C]1[C][C]C(C(=O)O[C])=C([O])O1)[C]=O;255.0157:[C]([C])=C1[C]2C3([C]=[C][C]4C([C]=O)=[C]O[C]([C]43)O2)OC1=O;261.0795:[C]([C])=[C][C]1[C]2[C]=[C][C]3C(C(=O)O[C])=C([O])O[C]([C]32)O1;262.0837:[C]([C])=[C][C]1[C]2[C]=[C][C]3C(C(=O)O[C])=C([O])O[C]([C]32)O1;263.0237:[C]1=[C][C]2C(C(=O)[O])=C([O])O[C]3[C]2C14[C]([C]C(=O)O4)O3;279.0897:[C]([C])=[C][C]1C2([C]=[C][C]3C(C(=O)O[C])=C([O])O[C]([C]32)O1)[O];280.0933:[C]([C])=[C][C]1C2([C]=[C][C]3C(C(=O)O[C])=C([O])O[C]([C]32)O1)[O];281.0684:[C]([C])=C1[C]2[C]([C]3[C]C(C(=O)O[C])=C([O])O[C]3O2)OC1=O 306.073952788 CNP0281242 C15H14O7 98.9748:[C3HO4-2H]+;189.0579:[C11H10O3-H]+;190.0612:[C11H10O3]+;191.0375:[C10H7O4]+;205.018:[C10H6O5-H]+;207.0686:[C11H10O4]+H+;208.0715:[C11H10O4+H]+H+;217.0528:[C12H11O4-2H]+;218.0096:[C11H7O5-H]+;219.033:[C11H7O5]+;225.0798:[C11H12O5]+H+;227.0577:[C10H10O6]+H+;235.0638:[C12H8O5+2H]+H+;237.0448:[C11H10O6-H]+;239.0597:[C11H10O6]+H+;249.0422:[C12H8O6]+H+;253.0741:[C12H12O6]+H+;254.0788:[C12H12O6+H]+H+;255.0157:[C14H8O5-H]+;261.0795:[C14H14O5-H]+;262.0837:[C14H14O5]+;263.0237:[C12H7O7]+;279.0897:[C14H14O6]+H+;280.0933:[C14H14O6+H]+H+;281.0684:[C13H12O7]+H+ UHFFFAOYSA MAYQTWHKRDIUQG 433.9028760578379 98.9748_11.9;189.0579_197.7;190.0612_8.7;191.0375_14.6;205.018_10.4;207.0686_133.2;208.0715_20.8;217.0528_58.3;218.0096_13.3;219.033_11.0;225.0798_95.7;227.0577_20.2;235.0638_64.5;237.0448_9.8;239.0597_9.6;249.0422_8.3;253.0741_112.4;254.0788_12.9;255.0157_16.9;261.0795_208.1;262.0837_13.9;263.0237_8.5;279.0897_520.3;280.0933_43.7;281.0684_14.2 25 51 686 686_CNP0281242 0.9173852909533885 0.8356807228006724 InChI=1S/C15H15ClN2O3/c1-9(19)14-12(15(20)18-7-2-8-18)13(17-21-14)10-3-5-11(16)6-4-10/h3-6,9,19H,2,7-8H2,1H3 2449.0;1455.0;1572.0;2643.0;2648.0;2548.0;1572.0;1529.0;1672.0;1772.0;708.0;696.0;1224.0;1224.0;1572.0;1672.0;1861.0;1225.0;1148.0;1319.0;1248.0;1725.0;991.0;991.0;1101.0;2780.0;886.0;1758.0;1816.0;1916.0;1916.0;710.0;338.0;1596.0;2167.0;1224.0 2 147.0791:[C]1[C][C]N1C([c][c]-c([c])[c])=O;151.9978:[c]1[c]c([c][c]c1Cl)-[c]no;164.9865:[c]1[c]c([c][c]c1Cl)-[c]no[c];171.0484:[c][c]c([c])-c([c]C(N1[C][C][C]1)=O)[n];181.9911:[c]([c][c]-[c]no[c][C]([C])[O])[c]Cl;182.9962:[c]([c][c]-[c]no[c][C]([C])[O])[c]Cl;189.0579:[C]1[C][C]N1C(c2c(-c([c])[c])no[c]2)=O;190.0612:[c][c]c([c])-c1c(c([C]([C])[O])on1)[C]=O;191.0375:[C]1[C][C]N1C(c2c(-[c])noc2[C][O])=O;199.0423:[c][c]c([c])-c1c([c]on1)C(N2[C][C][C]2)=O;205.018:[c]1[c]c([c][c]c1Cl)-c2[c]c([C][C])on2;207.0061:[c]1[c]c([c][c]c1Cl)-c2[c]c([C][O])on2;207.0686:[C]1[C][C]N1C(c2c(-[c])noc2[C]([C])[O])=O;208.0715:[C]1[C][C]N1C(c2c(-[c])noc2[C]([C])[O])=O;215.0759:[c][c]c([c][c])-c1c([c]on1)C(N2[C][C][C]2)=O;217.0528:[c][c][c]-c1c(c([C][O])on1)C(N2[C][C][C]2)=O;218.0096:[c]1[c]c([c][c]c1Cl)-[c]c([c][C]([C])[O])[C]=O;219.033:[c]1[c]c([c][c]c1Cl)-[c][c]C(N2[C][C][C]2)=O;227.0577:[c]1[c]c([c][c][c]1)-c2c(c([C]([C])[O])on2)C([N])=O;235.0638:[c]1[c]c([c][c]c1Cl)-c([c]C(N2[C][C][C]2)=O)[n];237.0448:[c]1[c]c([c][c]c1Cl)-c2c(c([C]([C])[O])on2)[C];239.0597:[c]1[c]c([c][c]c1Cl)-[c]c(c([C]([C])[O])o)[C]=O;243.0894:[c]1[c]c([c][c][c]1)-c2c(c([C]([C])[O])on2)C([N][C])=O;244.0934:[c]1[c]c([c][c][c]1)-c2c(c([C]([C])[O])on2)C([N][C])=O;249.0422:[c]1[c]c([c][c]c1Cl)-c2c([c]on2)C([N][C][C])=O;253.0741:[c]([c][c]-[c]c([c][C]([C])[O])C(N1[C][C][C]1)=O)[c]Cl;254.0788:[c]1[c]c([c][c][c]1)-c2c(c([C][O])on2)C(N3[C][C][C]3)=O;255.0922:[c]1[c]c([c][c][c]1)-[c]c(c([C]([C])[O])o)C(N2[C][C][C]2)=O;257.0694:[c]1[c]c([c][c]c1Cl)-[c]c([c][C][C])C(N2[C][C][C]2)=O;261.0795:[c]1[c]c([c][c]c1Cl)-[c]c([c][C][C])C(N2[C][C][C]2)=O;261.1009:[c]1[c]c([c][c]c1Cl)-[c]c([c][C][C])C(N2[C][C][C]2)=O;263.0237:[c]1[c]c([c][c]c1Cl)-c2c(c([C]([C])[O])on2)C([N])=O;271.12:[c]1[c]c([c][c][c]1)-c2c(c([C]([C])[O])on2)C(N3[C][C][C]3)=O;279.0897:[c]1[c]c([c][c]c1Cl)-c2c(c([C]([C])[O])on2)[C][N][C][C];280.0933:[c]([c][c]-c1c(c([C]([C])[O])on1)[C]N2[C][C][C]2)c([c])Cl;281.0684:[c]([c][c]-c1c(c([C]([C])[O])on1)C(N2[C][C][C]2)=O)[c]Cl 306.07712002 CNP0017206 C15H15ClN2O3 147.0791:[C9H8NO]+H+;151.9978:[C7H4ClNO-H]+;164.9865:[C8H4ClNO]+;171.0484:[C10H9N2O-2H]+;181.9911:[C8H7ClNO2-2H]+;182.9962:[C8H7ClNO2-H]+;189.0579:[C10H8N2O2]+H+;190.0612:[C10H8NO3]+;191.0375:[C9H8N2O3-H]+;199.0423:[C11H9N2O2-2H]+;205.018:[C11H7ClNO]+H+;207.0061:[C10H6ClNO2]+;207.0686:[C10H11N2O3]+;208.0715:[C10H11N2O3]+H+;215.0759:[C12H10N2O2]+H+;217.0528:[C11H10N2O3-H]+;218.0096:[C12H9ClO2-2H]+;219.033:[C12H10ClNO]+;227.0577:[C12H9N2O3-2H]+;235.0638:[C12H10ClN2O+H]+H+;237.0448:[C12H9ClNO2+2H]+H+;239.0597:[C12H9ClO3+2H]+H+;243.0894:[C13H11N2O3]+;244.0934:[C13H11N2O3]+H+;249.0422:[C12H8ClN2O2+H]+H+;253.0741:[C13H13ClNO2+2H]+H+;254.0788:[C14H12N2O3-2H]+;255.0922:[C15H15NO3-2H]+;257.0694:[C15H13ClNO-H]+;261.0795:[C15H13ClNO+2H]+H+;261.1009:[C15H13ClNO+2H]+H+;263.0237:[C12H9ClN2O3-H]+;271.12:[C15H15N2O3]+;279.0897:[C14H13ClN2O2+2H]+H+;280.0933:[C14H14ClN2O2+2H]+H+;281.0684:[C13H13ClN2O3]+H+ UHFFFAOYSA XLTAJTCFMXOAAQ 431.0587761622124 147.0791_10.0;151.9978_10.0;164.9865_11.0;171.0484_15.2;181.9911_16.4;182.9962_17.5;189.0579_197.7;190.0612_8.7;191.0375_14.6;199.0423_52.0;205.018_10.4;207.0061_11.4;207.0686_133.2;208.0715_20.8;215.0759_10.2;217.0528_58.3;218.0096_13.3;219.033_11.0;227.0577_20.2;235.0638_64.5;237.0448_9.8;239.0597_9.6;243.0894_228.9;244.0934_19.1;249.0422_8.3;253.0741_112.4;254.0788_12.9;255.0922_15.2;257.0694_14.6;261.0795_208.1;261.1009_35.4;263.0237_8.5;271.12_12.9;279.0897_520.3;280.0933_43.7;281.0684_14.2 36 51 686 686_CNP0017206 0.7148676228496613 0.8281613161559015 InChI=1S/C15H15ClN2O3/c1-9(19)12-13(10-3-5-11(16)6-4-10)17-21-14(12)15(20)18-7-2-8-18/h3-6,9,19H,2,7-8H2,1H3 1663.0;1455.0;1572.0;2643.0;2779.0;2679.0;1572.0;1529.0;1672.0;1772.0;708.0;696.0;1224.0;1224.0;1562.0;1672.0;1861.0;1761.0;1148.0;2067.0;1248.0;1725.0;991.0;991.0;1101.0;2780.0;886.0;1758.0;1816.0;1916.0;1916.0;710.0;338.0;1596.0;2167.0;1224.0 2 147.0791:[c]1[c]c([c][c][c]1)-[c][c][C]([C])[O];151.9978:[c]1[c]c([c][c]c1Cl)-[c]no;164.9865:[c]1[c]c([c][c]c1Cl)-[c]no[c];171.0484:[c]([c][c]-c([c][C]([C])[O])[n])[c]Cl;181.9911:[c]([c][c]-c([c][C]([C])[O])no)[c]Cl;182.9962:[c]([c][c]-c([c][C]([C])[O])no)[c]Cl;189.0579:[C]1[C][C]N1C(c2[c]c(-c([c])[c])no2)=O;190.0612:[c][c]c([c])-c1c([C]([C])[O])c([C]=O)on1;191.0375:[C]1[C][C]N1C(c2c([C][O])c(-[c])no2)=O;199.0423:[c][c]c([c])-c1[c]c(C(N2[C][C][C]2)=O)on1;205.018:[c]1[c]c([c][c]c1Cl)-c2c([C][C])[c]on2;207.0061:[c]1[c]c([c][c]c1Cl)-c2c([C][O])[c]on2;207.0686:[C]1[C][C]N1C(c2c([C]([C])[O])c(-[c])no2)=O;208.0715:[C]1[C][C]N1C(c2c([C]([C])[O])c(-[c])no2)=O;215.0759:[c]1[c]c([c][c][c]1)-[c]no[c]C(N2[C][C][C]2)=O;217.0528:[c][c][c]-c1c([C][O])c(C(N2[C][C][C]2)=O)on1;218.0096:[c]1[c]c([c][c]c1Cl)-[c]c([C]([C])[O])[c][C]=O;219.033:[c]1[c]c([c][c]c1Cl)-[c]c([C]([C])[O])[c][C]=O;227.0577:[c]1[c]c([c][c][c]1)-c2c([C]([C])[O])c(C([N])=O)on2;235.0638:[c]1[c]c([c][c]c1Cl)-[c]no[c][C]N2[C][C][C]2;237.0448:[c]1[c]c([c][c]c1Cl)-c2c([C]([C])[O])c([C])on2;239.0597:[c]1[c]c([c][c]c1Cl)-[c]c([C]([C])[O])c([C]=O)o;243.0894:[c]1[c]c([c][c][c]1)-c2c([C]([C])[O])c(C([N][C])=O)on2;244.0934:[c]1[c]c([c][c][c]1)-c2c([C]([C])[O])c(C([N][C])=O)on2;249.0422:[c]1[c]c([c][c]c1Cl)-c2[c]c(C([N][C][C])=O)on2;253.0741:[c]([c][c]-[c]c([C]([C])[O])[c]C(N1[C][C][C]1)=O)[c]Cl;254.0788:[c]1[c]c([c][c][c]1)-c2c([C][O])c(C(N3[C][C][C]3)=O)on2;255.0922:[c]1[c]c([c][c][c]1)-[c]c([C]([C])[O])c(C(N2[C][C][C]2)=O)o;257.0694:[c]1[c]c([c][c]c1Cl)-[c]c([C][C])[c]C(N2[C][C][C]2)=O;261.0795:[c]1[c]c([c][c]c1Cl)-[c]c([C][C])[c]C(N2[C][C][C]2)=O;261.1009:[c]1[c]c([c][c]c1Cl)-[c]c([C][C])[c]C(N2[C][C][C]2)=O;263.0237:[c]1[c]c([c][c]c1Cl)-c2c([C]([C])[O])c(C([N])=O)on2;271.12:[c]1[c]c([c][c][c]1)-c2c([C]([C])[O])c(C(N3[C][C][C]3)=O)on2;279.0897:[c]1[c]c([c][c]c1Cl)-c2c([C]([C])[O])c([C][N][C][C])on2;280.0933:[c]([c][c]-c1c([C]([C])[O])c([C]N2[C][C][C]2)on1)c([c])Cl;281.0684:[c]([c][c]-c1c([C]([C])[O])c(C(N2[C][C][C]2)=O)on1)[c]Cl 306.07712002 CNP0017231 C15H15ClN2O3 147.0791:[C10H9O+H]+H+;151.9978:[C7H4ClNO-H]+;164.9865:[C8H4ClNO]+;171.0484:[C8H7ClNO+2H]+H+;181.9911:[C8H7ClNO2-2H]+;182.9962:[C8H7ClNO2-H]+;189.0579:[C10H8N2O2]+H+;190.0612:[C10H8NO3]+;191.0375:[C9H8N2O3-H]+;199.0423:[C11H9N2O2-2H]+;205.018:[C11H7ClNO]+H+;207.0061:[C10H6ClNO2]+;207.0686:[C10H11N2O3]+;208.0715:[C10H11N2O3]+H+;215.0759:[C12H10N2O2]+H+;217.0528:[C11H10N2O3-H]+;218.0096:[C12H9ClO2-2H]+;219.033:[C12H9ClO2-H]+;227.0577:[C12H9N2O3-2H]+;235.0638:[C12H10ClN2O+H]+H+;237.0448:[C12H9ClNO2+2H]+H+;239.0597:[C12H9ClO3+2H]+H+;243.0894:[C13H11N2O3]+;244.0934:[C13H11N2O3]+H+;249.0422:[C12H8ClN2O2+H]+H+;253.0741:[C13H13ClNO2+2H]+H+;254.0788:[C14H12N2O3-2H]+;255.0922:[C15H15NO3-2H]+;257.0694:[C15H13ClNO-H]+;261.0795:[C15H13ClNO+2H]+H+;261.1009:[C15H13ClNO+2H]+H+;263.0237:[C12H9ClN2O3-H]+;271.12:[C15H15N2O3]+;279.0897:[C14H13ClN2O2+2H]+H+;280.0933:[C14H14ClN2O2+2H]+H+;281.0684:[C13H13ClN2O3]+H+ UHFFFAOYSA WVOYXKVUPBXOBA 427.1801343109343 147.0791_10.0;151.9978_10.0;164.9865_11.0;171.0484_15.2;181.9911_16.4;182.9962_17.5;189.0579_197.7;190.0612_8.7;191.0375_14.6;199.0423_52.0;205.018_10.4;207.0061_11.4;207.0686_133.2;208.0715_20.8;215.0759_10.2;217.0528_58.3;218.0096_13.3;219.033_11.0;227.0577_20.2;235.0638_64.5;237.0448_9.8;239.0597_9.6;243.0894_228.9;244.0934_19.1;249.0422_8.3;253.0741_112.4;254.0788_12.9;255.0922_15.2;257.0694_14.6;261.0795_208.1;261.1009_35.4;263.0237_8.5;271.12_12.9;279.0897_520.3;280.0933_43.7;281.0684_14.2 36 51 686 686_CNP0017231 0.7127676471746766 0.8268220626615398 InChI=1S/C15H14O7/c1-7(14(19)21-2)5-11(17)9-6-8-3-4-10(16)12(18)13(8)22-15(9)20/h3-6,11,16-18H,1-2H3 1572.0;1572.0;808.0;1172.0;1072.0;1772.0;1532.0;1772.0;1256.0;1684.0;712.0;2032.0;2184.0;896.0;1572.0;1572.0;1572.0;1324.0;2032.0;820.0;2132.0;2284.0;808.0;708.0;1772.0;2648.0;708.0;808.0;1224.0 2 189.0579:[c][c]c1[c]c([C]([C]=[C][C])[O])c(=O)o[c]1;190.0612:[c][c]c1[c]c([C]([C]=[C][C])[O])c(=O)o[c]1;191.0375:[c]1[c]c2[c]c([C][O])c(=O)oc2c([c]1)[O];199.9996:[c]1[c]c2[c]c([C]([C])[O])c(=O)oc2c([c]1)[O];201.0103:[c]1[c]c2[c]c([C]([C])[O])c(=O)oc2c([c]1)[O];205.018:[C](=[C][C](c1[c][c][c]oc1=O)[O])C(=O)O[C];207.0686:[c]1[c]c([c]c([C]([C])[O])c=O)[c]c(c1[O])[O];208.0715:[C]([C])=[C][C](c1[c]c([c])c([c][O])oc1=O)[O];217.0528:[c]1[c]c([c][c][C]([C]=[C][C])[O])c(c(c1[O])[O])o;218.0096:C([C])(=[C][C](c1[c][c]c([c][O])oc1=O)[O])[C]=O;219.033:[c]1[c]c2[c]c([C]([C])[O])c(=O)oc2c(c1[O])[O];225.0798:C([C])(=[C][C]([c][c][c]c([c][O])o)[O])C(=O)O[C];227.0577:C([C])(=[C][C]([c]c(=O)o[c][c][O])[O])C(=O)O[C];235.0638:[c]1[c]c2[c]c([C]([C]=[C])[O])c(=O)oc2c(c1[O])[O];237.0448:[C](=[C][C](c1[c][c]c([c][O])oc1=O)[O])C(=O)O[C];239.0597:C([C])(=[C][C](c([c])c(=O)o[c][c][O])[O])C(=O)O[C];249.0422:[C](=[C][C](c1[c]c([c])c([c][O])oc1=O)[O])C(=O)O[C];253.0741:C([C])(=[C][C](c1[c][c]c([c][O])oc1=O)[O])C(=O)O[C];254.0788:C([C])(=[C][C]([c][c][c]c(c([c][O])[O])o)[O])C(=O)O[C];255.0157:[c]1[c]c2[c]c([C]([C]=C([C])[C]=O)[O])c(=O)oc2c([c]1)[O];255.0922:C([C])(=[C][C]([c][c][c]c(c([c][O])[O])o)[O])C(=O)O[C];257.0694:C([C])(=[C][C]([c]c(=O)o[c]c([c][O])[O])[O])C(=O)O[C];261.0795:[c]1[c]c([c][c][C]([C]=C([C])C(=O)O[C])[O])[c]c(c1[O])[O];262.0837:[c]1[c]c([c][c][C]([C]=C([C])C(=O)O[C])[O])[c]c(c1[O])[O];263.0237:[C](=[C][C](c1[c][c]c(c([c][O])[O])oc1=O)[O])C(=O)O[C];271.0838:C([C])(=[C][C]([c]c(=O)o[c]c(c([c])[O])[O])[O])C(=O)O[C];279.0897:[c]1[c]c([c][c][C]([C]=C([C])C(=O)O[C])[O])c(c(c1[O])[O])o;280.0933:[c]1[c]c([c][c][C]([C]=C([C])C(=O)O[C])[O])c(c(c1[O])[O])o;281.0684:C([C])(=[C][C](c1[c][c]c(c([c][O])[O])oc1=O)[O])C(=O)O[C] 306.073952788 CNP0132574 C15H14O7 189.0579:[C11H9O3]+;190.0612:[C11H9O3]+H+;191.0375:[C10H5O4+H]+H+;199.9996:[C11H6O4-2H]+;201.0103:[C11H6O4-H]+;205.018:[C10H7O5-2H]+;207.0686:[C11H8O4+2H]+H+;208.0715:[C11H9O4+2H]+H+;217.0528:[C12H11O4-2H]+;218.0096:[C11H7O5-H]+;219.033:[C11H8O5-H]+;225.0798:[C11H11O5+H]+H+;227.0577:[C10H10O6]+H+;235.0638:[C12H8O5+2H]+H+;237.0448:[C11H8O6]+H+;239.0597:[C11H11O6]+;249.0422:[C12H9O6]+;253.0741:[C12H11O6+H]+H+;254.0788:[C12H12O6+H]+H+;255.0157:[C14H8O5-H]+;255.0922:[C12H12O6+2H]+H+;257.0694:[C11H11O7+H]+H+;261.0795:[C14H14O5-H]+;262.0837:[C14H14O5]+;263.0237:[C12H9O7-2H]+;271.0838:[C12H12O7+2H]+H+;279.0897:[C14H14O6]+H+;280.0933:[C14H14O6+H]+H+;281.0684:[C13H12O7]+H+ UHFFFAOYSA WEUHPGXFFBPCGM 426.4893238656296 189.0579_197.7;190.0612_8.7;191.0375_14.6;199.9996_11.9;201.0103_15.2;205.018_10.4;207.0686_133.2;208.0715_20.8;217.0528_58.3;218.0096_13.3;219.033_11.0;225.0798_95.7;227.0577_20.2;235.0638_64.5;237.0448_9.8;239.0597_9.6;249.0422_8.3;253.0741_112.4;254.0788_12.9;255.0157_16.9;255.0922_15.2;257.0694_14.6;261.0795_208.1;262.0837_13.9;263.0237_8.5;271.0838_10.2;279.0897_520.3;280.0933_43.7;281.0684_14.2 29 51 686 686_CNP0132574 0.7285831718679121 0.8210766864291579 InChI=1S/C15H14O7/c1-6-3-7(16)10-9(4-6)22-13-8(17)5-15(20,14(19)21-2)11(13)12(10)18/h3-4,8,16-17,20H,5H2,1-2H3 1268.0;1256.0;1392.0;1144.0;1156.0;1244.0;1584.0;1672.0;1772.0;796.0;1684.0;1584.0;2184.0;2020.0;896.0;1224.0;1324.0;1144.0;2020.0;2120.0;820.0;2184.0;2396.0;1056.0;1156.0;1684.0;696.0;796.0;1324.0 2 182.9962:[C]1([C]C(c(c=O)c1o)(C(=O)[O])[O])[O];189.0579:c1([C])[c][c]c2c([c]1)oc([C][O])[c]c2=O;190.0612:c1([C])[c]c([c]c([c]1)oc([C]([C])[O])[c])[O];191.0375:[c]1[c]c(c2c([c]1)oc([C][O])[c]c2=O)[O];199.0423:c1([C])[c][c]c2c([c]1)oc([C]([C])[O])[c]c2=O;201.0103:[c]1[c]c(c2c([c]1)oc([C]([C])[O])[c]c2=O)[O];205.018:[C]1([C]C(c2c([c]c([c])oc12)=O)([C]=O)[O])[O];207.0686:[c]([C])[c]c1[c]c(c2c([C]([C][C]2[O])[O])o1)=O;208.0715:[c]([C])[c]c1[c]c(c2c([C]([C][C]2[O])[O])o1)=O;217.0528:c1([C])[c]c(c2c([c]1)oc([C]([C])[O])[c]c2=O)[O];218.0096:[C]1[C]C(c2c([c]c([c])oc12)=O)(C(=O)O[C])[O];219.033:[C]1[C]C(c2c([c]c([c])oc12)=O)(C(=O)O[C])[O];225.0798:[c]([C])[c][c]oc1[C]([C]C([c]1)(C(=O)O[C])[O])[O];227.0577:[C]1([C]C([c]c1o[c][c][c][O])(C(=O)O[C])[O])[O];235.0638:[c]1[c]c(c2c([c]1)oc3[C]([C][C](c3c2=O)[O])[O])[O];237.0448:[C]1([C]C(c2c([c]c([c])oc12)=O)(C(=O)O[C])[O])[O];239.0597:[C]1([C]C(c2c([c]c([c])oc12)=O)(C(=O)O[C])[O])[O];249.0422:[c]1[c]c(c2c([c]1)o[c]c(c2=O)[C](C(=O)O[C])[O])[O];253.0741:c([c])([c]c([c])oc1[C]([C]C([c]1)(C(=O)O[C])[O])[O])[O];254.0788:c([c])([c]c([c])oc1[C]([C]C([c]1)(C(=O)O[C])[O])[O])[O];255.0157:c1([C])[c][c]c2c([c]1)oc3[C]([C]C(c3c2=O)([C]=O)[O])[O];255.0922:c([C])([c][c][O])[c][c]o[c][C]([C][C](C(=O)O[C])[O])[O];257.0694:c([c])([c]c(c1c([C]([C]C1(C(=O)O[C])[O])[O])o)=O)[O];261.0795:c1([C])[c][c][c]c([c]1)oc2[C]([C]C([c]2)(C(=O)O[C])[O])[O];262.0837:c1([C])[c][c][c]c([c]1)oc2[C]([C]C([c]2)(C(=O)O[C])[O])[O];263.0237:c([c])(c1c([c])oc2[C]([C]C(c2c1=O)(C(=O)[O])[O])[O])[O];279.0897:c1([C])[c]c([c]c([c]1)oc2[C]([C]C([c]2)(C(=O)O[C])[O])[O])[O];280.0933:c1([C])[c]c([c]c([c]1)oc2[C]([C]C([c]2)(C(=O)O[C])[O])[O])[O];281.0684:c([c])(c1c([c])oc2[C]([C]C(c2c1=O)(C(=O)O[C])[O])[O])[O] 306.073952788 CNP0253013 C15H14O7 182.9962:[C7H5O6-2H]+;189.0579:[C11H6O3+2H]+H+;190.0612:[C11H10O3]+;191.0375:[C10H5O4+H]+H+;199.0423:[C12H8O3-H]+;201.0103:[C11H7O4-2H]+;205.018:[C10H5O5]+;207.0686:[C11H9O4+H]+H+;208.0715:[C11H9O4+2H]+H+;217.0528:[C12H10O4-H]+;218.0096:[C11H7O5-H]+;219.033:[C11H7O5]+;225.0798:[C11H12O5]+H+;227.0577:[C10H9O6+H]+H+;235.0638:[C12H8O5+2H]+H+;237.0448:[C11H9O6]+;239.0597:[C11H9O6+H]+H+;249.0422:[C12H7O6+H]+H+;253.0741:[C12H11O6+H]+H+;254.0788:[C12H11O6+2H]+H+;255.0157:[C14H8O5-H]+;255.0922:[C12H14O6]+H+;257.0694:[C11H10O7+2H]+H+;261.0795:[C14H12O5]+H+;262.0837:[C14H12O5+H]+H+;263.0237:[C12H8O7-H]+;279.0897:[C14H14O6]+H+;280.0933:[C14H14O6+H]+H+;281.0684:[C13H11O7+H]+H+ UHFFFAOYSA ZLYXANYRWIATMZ 423.5257580207432 182.9962_17.5;189.0579_197.7;190.0612_8.7;191.0375_14.6;199.0423_52.0;201.0103_15.2;205.018_10.4;207.0686_133.2;208.0715_20.8;217.0528_58.3;218.0096_13.3;219.033_11.0;225.0798_95.7;227.0577_20.2;235.0638_64.5;237.0448_9.8;239.0597_9.6;249.0422_8.3;253.0741_112.4;254.0788_12.9;255.0157_16.9;255.0922_15.2;257.0694_14.6;261.0795_208.1;262.0837_13.9;263.0237_8.5;279.0897_520.3;280.0933_43.7;281.0684_14.2 29 51 686 686_CNP0253013 0.7320170984498777 0.8203340254041487 InChI=1S/C15H14O7/c1-15(2,18)11(16)6-19-13-8-3-4-12(17)22-9(8)5-10-14(13)21-7-20-10/h3-5,18H,6-7H2,1-2H3 808.0;2044.0;720.0;708.0;1244.0;2044.0;460.0;708.0;808.0;696.0;1168.0;1068.0;360.0;1684.0;1784.0;1168.0;448.0;348.0;1324.0;808.0;1056.0;1156.0;448.0;708.0 2 191.0375:[c]1[c]c2c([c]c3c([c]2)O[C]O3)oc1=O;199.9996:[c]1[c]c2c([c][c][c]c2O[C][C]=O)oc1=O;201.0103:[c]1[c]c2c([c][c][c]c2O[C][C]=O)oc1=O;205.018:[c]1[c]c2c([c]c3c(c2[O])O[C]O3)oc1=O;207.0686:[c]1[c]c([c]oc1=O)[c]O[C]C([C]([C])[C])=O;208.0715:[c]1[c]c([c]oc1=O)[c]O[C]C([C]([C])[C])=O;217.0528:[c]1[c]c2c(c([c]1)O[C]C([C]([C])[C])=O)O[C]O2;218.0096:[c]1[c]c2c([c]c3c(c2O[C])O[C]O3)oc1=O;219.033:[c]1[c]c2c([c]c3c(c2O[C])O[C]O3)oc1=O;225.0798:[c]1[c]c([c]oc1=O)[c]O[C]C(C([C])([C])[O])=O;235.0638:[c]1[c]c2c(c([c]1)O[C]C(C([C])([C])[O])=O)O[C]O2;237.0448:c1([c]c2c(c([c]1)O[C]C([C]([C])[O])=O)O[C]O2)o;239.0597:c1([c]c2c(c([c]1)O[C]C([C]([C])[O])=O)O[C]O2)o;249.0422:[c]1[c]c2c([c]c3c(c2O[C][C]=O)O[C]O3)oc1=O;253.0741:c1([c]c2c(c([c]1)O[C]C(C([C])([C])[O])=O)O[C]O2)o;254.0788:c1([c]c2c(c([c]1)O[C]C(C([C])([C])[O])=O)O[C]O2)o;255.0922:[c]([c][c]c([c]O[C])O[C]C(C([C])([C])[O])=O)c(=O)o;261.0795:[c]1[c]c2c([c][c][c]c2O[C]C(C([C])([C])[O])=O)oc1=O;262.0837:[c][c]c1[c][c]c2c(c1O[C]C(C([C])([C])[O])=O)O[C]O2;263.0237:c1([c]c2c(c([c]1)O[C]C([C]([C])[O])=O)O[C]O2)oc=O;271.0838:[c]([c][c]c([c]O[C][O])O[C]C(C([C])([C])[O])=O)c(=O)o;279.0897:[c][c]c1c([c]c2c(c1O[C]C(C([C])([C])[O])=O)O[C]O2)o;280.0933:[c][c]c1c([c]c2c(c1O[C]C(C([C])([C])[O])=O)O[C]O2)o;281.0684:c1([c]c2c(c([c]1)O[C]C(C([C])([C])[O])=O)O[C]O2)oc=O 306.073952788 CNP0296324 C15H14O7 191.0375:[C10H5O4+H]+H+;199.9996:[C11H5O4-H]+;201.0103:[C11H5O4]+;205.018:[C10H5O5]+;207.0686:[C11H9O4+H]+H+;208.0715:[C11H9O4+2H]+H+;217.0528:[C12H10O4-H]+;218.0096:[C11H7O5-H]+;219.033:[C11H7O5]+;225.0798:[C11H11O5+H]+H+;235.0638:[C12H12O5-H]+;237.0448:[C11H9O6]+;239.0597:[C11H9O6+H]+H+;249.0422:[C12H7O6+H]+H+;253.0741:[C12H12O6]+H+;254.0788:[C12H12O6+H]+H+;255.0922:[C12H13O6+H]+H+;261.0795:[C14H12O5]+H+;262.0837:[C14H14O5]+;263.0237:[C12H9O7-2H]+;271.0838:[C12H13O7+H]+H+;279.0897:[C14H14O6]+H+;280.0933:[C14H14O6+H]+H+;281.0684:[C13H12O7]+H+ UHFFFAOYSA ILIBQXWLXBNMBF 423.14268043643455 191.0375_14.6;199.9996_11.9;201.0103_15.2;205.018_10.4;207.0686_133.2;208.0715_20.8;217.0528_58.3;218.0096_13.3;219.033_11.0;225.0798_95.7;235.0638_64.5;237.0448_9.8;239.0597_9.6;249.0422_8.3;253.0741_112.4;254.0788_12.9;255.0922_15.2;261.0795_208.1;262.0837_13.9;263.0237_8.5;271.0838_10.2;279.0897_520.3;280.0933_43.7;281.0684_14.2 24 51 686 686_CNP0296324 0.7190025721198604 0.8019077384092954 InChI=1S/C15H14O7/c16-8-3-1-7(2-4-8)5-9-11-12(21-13(9)17)10-6-20-14(18)15(11,19)22-10/h1-5,10-12,14,16,18-19H,6H2 1056.0;696.0;796.0;1920.0;1784.0;1416.0;1516.0;1680.0;1516.0;1784.0;1516.0;2032.0;1324.0;1416.0;1324.0;1224.0;1528.0;1324.0;2032.0;1268.0;2132.0;708.0;708.0;708.0;808.0;1224.0 2 171.0484:[c]1[c]c([c][c][c]1)[C]=C2[C][C]OC2=O;189.0579:[c]1[c]c([c][c]c1[O])[C]=C2[C][C]OC2=O;190.0612:[c]1[c]c([c][c]c1[O])[C]=C2[C][C]OC2=O;191.0375:c([c])([c])[C]=C1[C]2[C]([C]O[C]2[O])OC1=O;205.018:[c][C]=C1[C]2[C]([C]3[C]O[C]C2([O])O3)OC1=O;207.0686:[c]1[c]c([c][c]c1[O])[C]=[C][C][C]([C]([O])[O])[O];208.0715:[c]1[c]c([c][c]c1[O])[C]=[C][C][C]([C]([O])[O])[O];215.0759:[c]([c]c([c])[C]=C1[C][C]([C][C])OC1=O)c([c])[O];217.0528:[c]1[c]c([c][c]c1[O])[C]=[C]C(=O)O[C][C]([C])[O];218.0096:[c]([c])[C]=C1[C]2[C]([C]3[C]O[C]C2([O])O3)OC1=O;219.033:[c]1[c]c([c][c]c1[O])[C]=C([C][C]([O])[O])C(=O)[O];225.0798:c([c])([c])[C]=[C][C]1[C]([C]2[C]O[C](C1([O])O2)[O])[O];227.0577:[c][C]=C1[C]2[C]([C]3[C]O[C](C2([O])O3)[O])OC1=O;235.0638:[c]1[c]c([c][c]c1[O])[C]=[C]C(=O)O[C][C]([C][O])[O];237.0448:[c]([c])[C]=C1[C]2[C]([C]3[C]O[C](C2([O])O3)[O])OC1=O;239.0597:[c]([c])[C]=C1[C]2[C]([C]3[C]O[C](C2([O])O3)[O])OC1=O;249.0422:[c]1[c]c([c][c]c1[O])[C]=C([C][C]([C]([O])[O])[O])C(=O)[O];253.0741:c([c])([c])[C]=C1[C]2[C]([C]3[C]O[C](C2([O])O3)[O])OC1=O;254.0788:[c]([c][c][C]=[C][C]1[C]([C]2[C]O[C](C1([O])O2)[O])[O])[c][O];255.0157:[c]1[c]c([c][c][c]1)[C]=C2[C]3[C]([C]OC3([C][O])[O])OC2=O;255.0922:[c]([c][c][C]=[C][C]1[C]([C]2[C]O[C](C1([O])O2)[O])[O])[c][O];261.0795:[c]1[c]c([c][c]c1[O])[C]=C2[C]3[C]([C]([C])O[C]3[O])OC2=O;262.0837:[c]1[c]c([c][c]c1[O])[C]=[C][C]2[C][C]3[C]O[C](C2([O])O3)[O];279.0897:[c]1[c]c([c][c]c1[O])[C]=[C][C]2[C]([C]3[C]O[C](C2([O])O3)[O])[O];280.0933:[c]1[c]c([c][c]c1[O])[C]=[C][C]2[C]([C]3[C]O[C](C2([O])O3)[O])[O];281.0684:[c]([c][c][C]=C1[C]2[C]([C]3[C]O[C](C2([O])O3)[O])OC1=O)[c][O] 306.073952788 CNP0263727 C15H14O7 171.0484:[C11H6O2]+H+;189.0579:[C11H8O3]+H+;190.0612:[C11H8O3+H]+H+;191.0375:[C10H7O4]+;205.018:[C10H7O5-2H]+;207.0686:[C11H10O4]+H+;208.0715:[C11H10O4+H]+H+;215.0759:[C13H11O3]+;217.0528:[C12H10O4-H]+;218.0096:[C11H8O5-2H]+;219.033:[C11H8O5-H]+;225.0798:[C11H11O5+H]+H+;227.0577:[C10H9O6+H]+H+;235.0638:[C12H10O5]+H+;237.0448:[C11H10O6-H]+;239.0597:[C11H10O6]+H+;249.0422:[C12H10O6-H]+;253.0741:[C12H11O6+H]+H+;254.0788:[C12H12O6+H]+H+;255.0157:[C14H9O5-2H]+;255.0922:[C12H12O6+2H]+H+;261.0795:[C14H12O5]+H+;262.0837:[C14H14O5]+;279.0897:[C14H14O6]+H+;280.0933:[C14H14O6+H]+H+;281.0684:[C13H12O7]+H+ UHFFFAOYSA PWQBEBGUDFGPIQ 413.63807837430267 171.0484_15.2;189.0579_197.7;190.0612_8.7;191.0375_14.6;205.018_10.4;207.0686_133.2;208.0715_20.8;215.0759_10.2;217.0528_58.3;218.0096_13.3;219.033_11.0;225.0798_95.7;227.0577_20.2;235.0638_64.5;237.0448_9.8;239.0597_9.6;249.0422_8.3;253.0741_112.4;254.0788_12.9;255.0157_16.9;255.0922_15.2;261.0795_208.1;262.0837_13.9;279.0897_520.3;280.0933_43.7;281.0684_14.2 26 51 686 686_CNP0263727 0.8039457174145226 0.8015115280107046 InChI=1S/C13H14N4O3S/c1-8(14-10-11(18)15-13(21)17-16-10)12(19)20-7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,14,16)(H2,15,17,18,21) 1731.0;1631.0;1048.0;1586.0;908.0;808.0;1369.0;1369.0;2449.0;708.0;708.0;2246.0;1496.0;1382.0;1470.0;1582.0;1584.0;1784.0;1586.0;1497.0;1584.0;2067.0;832.0;732.0;720.0;1586.0;820.0;1686.0;1772.0;1226.0;1326.0;1224.0;2346.0 2 97.9678:c([c])(n[c][S])[O];98.9748:c([c])(n[c][S])[O];147.0791:[c]1[c][c][c]c([c]1)[C]O[C][C][C];171.0484:[C]([C])(C(=O)[O])[N]c(c([n])[O])n[n];181.9911:c1(c([N][C][C]=O)nnc(n1)[S])[O];182.9962:c1(c([N][C][C]=O)nnc(n1)[S])[O];189.0579:[c]1[c][c][c]c([c]1)[C]OC([C][N][c][n])=O;190.0612:[c]1[c][c][c]c([c]1)[C]OC([C][N][c][n])=O;199.0423:[C]([C])(C(=O)O[C][c])[N][c]nn[c][S];199.9996:c1(c([N][C]C(=O)[O])nnc(n1)[S])[O];201.0103:c1(c([N][C]C(=O)[O])nnc(n1)[S])[O];207.0686:[c]([c])c([c])[C]OC([C]([C])[N]c([c][O])[n])=O;208.0715:[C]([C])(C(=O)O[C][c])[N]c1c(n[c]nn1)[O];215.0759:[c]1[c][c][c]c([c]1)[C]OC([C]([C])[N]c([c])[n])=O;217.0528:[c]1[c][c][c]c([c]1)[C]OC([C][N]c([c][O])[n])=O;227.0577:[c]1[c][c][c]c([c]1)[C]OC([C]([C])[N]c([c][n])[n])=O;237.0448:[C]([C])(C(=O)O[C][c][c])[N]c1[c]nc(nn1)[S];239.0597:[C]([C])(C(=O)O[C][c][c])[N]c1[c]nc(nn1)[S];243.0894:[c]1[c][c][c]c([c]1)[C]OC([C]([C])[N]c([c][n])n[n])=O;244.0934:[c]1[c][c][c]c([c]1)[C]OC([C]([C])[N][c]nn[c][n])=O;249.0422:[c]([c])[c][C]OC([C]([C])[N]c1[c]nc(nn1)[S])=O;253.0741:[c]([c])[c][C]O[C][C]([C])[N]c1c(nc(nn1)[S])[O];254.0788:[c]1[c][c][c]c([c]1)[C]OC([C]([C])[N]c2[c]n[c]nn2)=O;255.0922:[c]1[c][c][c]c([c]1)[C]OC([C]([C])[N]c2[c]n[c]nn2)=O;257.0694:[c]1[c][c][c]c([c]1)[C]OC([C][N]c2c(n[c]nn2)[O])=O;261.0795:[c]1[c][c][c]c([c]1)[C]OC([C]([C])[N][c][c]n[c][S])=O;261.1009:[c]1[c][c][c]c([c]1)[C]OC([C][N]c2c(n[c]nn2)[O])=O;262.0837:[c]1[c][c][c]c([c]1)[C]OC([C]([C])[N][c][c]n[c][S])=O;263.0237:[c]([c])c([c])[C]OC([C][N]c1c(nc(nn1)[S])[O])=O;279.0897:[c]1[c][c][c]c([c]1)[C]OC([C]([C])[N][c]c(n[c][S])[O])=O;280.0933:[c]1[c][c][c]c([c]1)[C]OC([C]([C])[N][c]c(n[c][S])[O])=O;281.0684:[c]([c])c([c])[C]OC([C]([C])[N]c1c(nc(nn1)[S])[O])=O;281.0969:[c]([c])c([c][c])[C]OC([C]([C])[N][c]c(nc([n])[S])[O])=O 306.07866130799994 CNP0008963 C13H14N4O3S 97.9678:[C3H2NOS-2H]+;98.9748:[C3H2NOS-H]+;147.0791:[C10H11O]+;171.0484:[C5H6N4O3]+H+;181.9911:[C5H4N4O2S-2H]+;182.9962:[C5H4N4O2S-H]+;189.0579:[C10H9N2O2]+;190.0612:[C10H9N2O2]+H+;199.0423:[C7H8N3O2S]+H+;199.9996:[C5H4N4O3S]+;201.0103:[C5H4N4O3S]+H+;207.0686:[C10H11N2O3]+;208.0715:[C8H8N4O3]+;215.0759:[C12H11N2O2]+;217.0528:[C11H10N2O3-H]+;227.0577:[C12H11N3O2-2H]+;237.0448:[C9H8N4O2S]+H+;239.0597:[C9H8N4O2S+2H]+H+;243.0894:[C12H11N4O2]+;244.0934:[C12H12N4O2]+;249.0422:[C10H9N4O2S]+;253.0741:[C10H11N4O2S+H]+H+;254.0788:[C13H12N4O2-2H]+;255.0922:[C13H12N4O2-H]+;257.0694:[C12H10N4O3-H]+;261.0795:[C13H12N2O2S]+H+;261.1009:[C12H10N4O3+2H]+H+;262.0837:[C13H12N2O2S+H]+H+;263.0237:[C10H9N4O3S-2H]+;279.0897:[C13H14N2O3S]+H+;280.0933:[C13H14N2O3S+H]+H+;281.0684:[C11H12N4O3S]+H+;281.0969:[C12H13N3O3S+H]+H+ UHFFFAOYSA LDLKUNXNYVANLX 413.4337061004671 97.9678_12.9;98.9748_11.9;147.0791_10.0;171.0484_15.2;181.9911_16.4;182.9962_17.5;189.0579_197.7;190.0612_8.7;199.0423_52.0;199.9996_11.9;201.0103_15.2;207.0686_133.2;208.0715_20.8;215.0759_10.2;217.0528_58.3;227.0577_20.2;237.0448_9.8;239.0597_9.6;243.0894_228.9;244.0934_19.1;249.0422_8.3;253.0741_112.4;254.0788_12.9;255.0922_15.2;257.0694_14.6;261.0795_208.1;261.1009_35.4;262.0837_13.9;263.0237_8.5;279.0897_520.3;280.0933_43.7;281.0684_14.2;281.0969_9.8 33 51 686 686_CNP0008963 0.7015566486810553 0.7855152191903396 InChI=1S/C15H14O7/c1-7-5-10(18)20-13(7)14(6-16)15(22-14)12(19)11-8(17)3-2-4-9(11)21-15/h2-4,7,13,16-17H,5-6H2,1H3 808.0;1268.0;1168.0;1056.0;1628.0;1056.0;1068.0;808.0;1920.0;2184.0;1156.0;708.0;1224.0;1056.0;1324.0;2020.0;808.0;2120.0;2296.0;808.0;708.0;796.0;2396.0;696.0;796.0;1224.0 2 191.0375:[c]1[c][c]c2c(c1[O])C(C3([C]([C])O3)O2)=O;199.9996:[c]1[c][c]c2c(c1[O])C(C3(C([C])([C])O3)O2)=O;201.0103:[c]1[c][c]c2c(c1[O])C(C3(C([C])([C])O3)O2)=O;205.018:[c]1[c][c]c2c(c1[O])C(C3([C]([C][O])O3)O2)=O;207.0686:[c]1[c][c][c]c(c1[O])C([C]2C([C][O])([C])O2)=O;217.0528:[c]1[c][c]c2c(c1[O])C(C3([C]([C][C][C])O3)O2)=O;218.0096:[c]1[c][c]c2c(c1[O])C(C3(C([C])([C][O])O3)O2)=O;219.033:[c]1[c][c]c2c(c1[O])C(C3(C([C][O])([C])O3)O2)=O;225.0798:[c]([c])[c]O[C]1C([C][O])([C]([C][C])OC([C])=O)O1;227.0577:[C]1([C])[C]C(=O)O[C]1C2([C][O])C([C]=O)(O[c])O2;235.0638:[c]1[c][c]c2c(c1[O])C(C3(C([C][O])([C][C])O3)O2)=O;237.0448:[c]1[c][c]c2c(c1[O])C(C3(C([C][O])([C][O])O3)O2)=O;239.0597:[C]1([C])[C]C(=O)O[C]1C2([C][O])C3(C([c][c]O3)=O)O2;249.0422:[c]1[c][c]c2c(c1[O])C(C3(C([C][O])([C]([C])[O])O3)O2)=O;253.0741:[C]1([C])[C]C(=O)O[C]1C2([C][O])C3(C([c]c([c])O3)=O)O2;254.0788:[c]([c])[c]OC1([C]=O)C([C][O])([C]([C][C])OC([C])=O)O1;255.0157:[c]1[c][c]c2c([c]1)C(C3([C]([C]4[C]([C])[C]C(=O)O4)O3)O2)=O;255.0922:[C]1([C])[C]C(=O)O[C]1C2([C][O])[C](O[c][c]c([c])[O])O2;257.0694:[C]1([C])[C]C(=O)O[C]1C2([C][O])C(C([c][c][O])=O)([O])O2;261.0795:[c]1[c][c]c2c(c1[O])C(C3(C([C][O])([C][C]([C])[C])O3)O2)=O;262.0837:[c]1[c][c]c2c(c1[O])C(C3(C([C][O])([C][C]([C])[C])O3)O2)=O;263.0237:[c]1[c][c]c2c(c1[O])C(C3(C([C][O])([C]O[C]=O)O3)O2)=O;271.0838:[C]1([C])[C]C(=O)O[C]1C2([C][O])C(C([c]c([c])[O])=O)([O])O2;279.0897:[c]1[c][c]c([c]c1[O])O[C]2C([C][O])([C]3[C]([C])[C]C(=O)O3)O2;280.0933:[c]1[c][c]c([c]c1[O])O[C]2C([C][O])([C]3[C]([C])[C]C(=O)O3)O2;281.0684:[C]1([C])[C]C(=O)O[C]1C2([C][O])C3(C(c(c([c])[O])[c]O3)=O)O2 306.073952788 CNP0424440 C15H14O7 191.0375:[C10H5O4+H]+H+;199.9996:[C11H6O4-2H]+;201.0103:[C11H6O4-H]+;205.018:[C10H4O5]+H+;207.0686:[C11H8O4+2H]+H+;217.0528:[C12H8O4]+H+;218.0096:[C11H6O5]+;219.033:[C11H8O5-H]+;225.0798:[C11H12O5]+H+;227.0577:[C10H10O6]+H+;235.0638:[C12H9O5+H]+H+;237.0448:[C11H8O6]+H+;239.0597:[C11H10O6]+H+;249.0422:[C12H9O6]+;253.0741:[C12H11O6+H]+H+;254.0788:[C12H12O6+H]+H+;255.0157:[C14H8O5-H]+;255.0922:[C12H12O6+2H]+H+;257.0694:[C11H11O7+H]+H+;261.0795:[C14H14O5-H]+;262.0837:[C14H14O5]+;263.0237:[C12H8O7-H]+;271.0838:[C12H12O7+2H]+H+;279.0897:[C14H14O6]+H+;280.0933:[C14H14O6+H]+H+;281.0684:[C13H12O7]+H+ UHFFFAOYSA GMXVFWXVGODVLD 405.1825294069202 191.0375_14.6;199.9996_11.9;201.0103_15.2;205.018_10.4;207.0686_133.2;217.0528_58.3;218.0096_13.3;219.033_11.0;225.0798_95.7;227.0577_20.2;235.0638_64.5;237.0448_9.8;239.0597_9.6;249.0422_8.3;253.0741_112.4;254.0788_12.9;255.0157_16.9;255.0922_15.2;257.0694_14.6;261.0795_208.1;262.0837_13.9;263.0237_8.5;271.0838_10.2;279.0897_520.3;280.0933_43.7;281.0684_14.2 26 51 686 686_CNP0424440 0.725763374078581 0.7810868128798799 InChI=1S/C15H15ClN2O3/c1-8(19)14-12(15(20)17-11-6-7-11)13(18-21-14)9-2-4-10(16)5-3-9/h2-5,8,11,19H,6-7H2,1H3,(H,17,20) 2449.0;1455.0;1572.0;2643.0;2648.0;2548.0;1572.0;1584.0;1629.0;1772.0;708.0;696.0;1224.0;1224.0;1572.0;1629.0;1225.0;1319.0;1672.0;1933.0;1034.0;1034.0;765.0;2780.0;886.0;1758.0;1816.0;1916.0;1916.0;1044.0;338.0;2246.0;2774.0;1224.0 2 147.0791:[C]1[C][C]1N=C([c][c]-c([c])[c])[O];151.9978:[c]1[c]c([c][c]c1Cl)-[c]no;164.9865:[c]1[c]c([c][c]c1Cl)-[c]no[c];171.0484:[c][c]c([c])-c([c]C(=N[C]1[C][C]1)[O])[n];181.9911:[c]([c][c]-[c]no[c][C]([C])[O])[c]Cl;182.9962:[c]([c][c]-[c]no[c][C]([C])[O])[c]Cl;189.0579:[C]1[C][C]1N=C(c2c(-c([c])[c])no[c]2)[O];190.0612:[C]1[C][C]1N=C(c2c(-[c])noc2[C][C])[O];191.0375:[C]([C])(c1c(c(-c([c])[c])no1)C(=[N])[O])[O];199.0423:[c][c]c([c])-c1c([c]on1)C(=N[C]2[C][C]2)[O];205.018:[c]1[c]c([c][c]c1Cl)-c2[c]c([C][C])on2;207.0061:[c]1[c]c([c][c]c1Cl)-c2[c]c([C][O])on2;207.0686:[C]1[C][C]1N=C(c2c(-[c])noc2[C]([C])[O])[O];208.0715:[C]1[C][C]1N=C(c2c(-[c])noc2[C]([C])[O])[O];215.0759:[c][c]c([c][c])-c1c([c]on1)C(=N[C]2[C][C]2)[O];217.0528:[c][c]c([c][c])-c1c(c([C]([C])[O])on1)C(=[N])[O];219.033:[c]1[c]c([c][c]c1Cl)-[c][c]C(=N[C]2[C][C]2)[O];235.0638:[c]1[c]c([c][c]c1Cl)-c([c]C(=N[C]2[C][C]2)[O])[n];237.0448:[c]([c][c]-c1c([c]on1)C(=N[C]2[C][C]2)[O])[c]Cl;239.0597:[c]1[c]c([c][c]c1Cl)-[c]c(c([C]([C])[O])o)[C][O];243.0894:[c]1[c]c([c][c][c]1)-c2c(c([C]([C])[O])on2)C(=N[C])[O];244.0934:[c]1[c]c([c][c][c]1)-c2c(c([C]([C])[O])on2)C(=N[C])[O];249.0422:[c]1[c]c([c][c]c1Cl)-c2c(c([C][C])on2)C(=[N])[O];253.0741:[c]([c][c]-[c]c([c][C]([C])[O])C(=N[C]1[C][C]1)[O])[c]Cl;254.0788:[c]1[c]c([c][c][c]1)-c2c(c([C][O])on2)C(=N[C]3[C][C]3)[O];255.0922:[c]1[c]c([c][c][c]1)-[c]c(c([C]([C])[O])o)C(=N[C]2[C][C]2)[O];257.0694:[c]1[c]c([c][c]c1Cl)-[c]c([c][C][C])C(=N[C]2[C][C]2)[O];261.0795:[c]1[c]c([c][c]c1Cl)-[c]c([c][C][C])C(=N[C]2[C][C]2)[O];261.1009:[c]1[c]c([c][c]c1Cl)-[c]c([c][C][C])C(=N[C]2[C][C]2)[O];263.0237:[c]1[c]c([c][c]c1Cl)-c2c(c([C][O])on2)C(=N[C])[O];271.12:[c]1[c]c([c][c][c]1)-c2c(c([C]([C])[O])on2)C(=N[C]3[C][C]3)[O];279.0897:[c]1[c]c([c][c]c1Cl)-c(c([c][C]([C])[O])C(=N[C][C])[O])[n];280.0933:[c]([c][c]-c(c([c][C]([C])[O])C(=N[C]1[C][C]1)[O])[n])c([c])Cl;281.0684:[c]([c][c]-c1c(c([C]([C])[O])on1)C(=N[C]2[C][C]2)[O])[c]Cl 306.07712002 CNP0007998 C15H15ClN2O3 147.0791:[C9H8NO]+H+;151.9978:[C7H4ClNO-H]+;164.9865:[C8H4ClNO]+;171.0484:[C10H9N2O-2H]+;181.9911:[C8H7ClNO2-2H]+;182.9962:[C8H7ClNO2-H]+;189.0579:[C10H8N2O2]+H+;190.0612:[C10H9N2O2]+H+;191.0375:[C9H8N2O3-H]+;199.0423:[C11H9N2O2-2H]+;205.018:[C11H7ClNO]+H+;207.0061:[C10H6ClNO2]+;207.0686:[C10H11N2O3]+;208.0715:[C10H11N2O3]+H+;215.0759:[C12H10N2O2]+H+;217.0528:[C11H10N2O3-H]+;219.033:[C12H10ClNO]+;235.0638:[C12H10ClN2O+H]+H+;237.0448:[C11H8ClN2O2+H]+H+;239.0597:[C12H10ClO3+H]+H+;243.0894:[C13H11N2O3]+;244.0934:[C13H11N2O3]+H+;249.0422:[C12H8ClN2O2+H]+H+;253.0741:[C13H13ClNO2+2H]+H+;254.0788:[C14H12N2O3-2H]+;255.0922:[C15H15NO3-2H]+;257.0694:[C15H13ClNO-H]+;261.0795:[C15H13ClNO+2H]+H+;261.1009:[C15H13ClNO+2H]+H+;263.0237:[C12H8ClN2O3]+;271.12:[C15H15N2O3]+;279.0897:[C14H13ClN2O2+2H]+H+;280.0933:[C14H14ClN2O2+2H]+H+;281.0684:[C13H13ClN2O3]+H+ UHFFFAOYSA FXHRHWQWFHLDTF 402.8982797497804 147.0791_10.0;151.9978_10.0;164.9865_11.0;171.0484_15.2;181.9911_16.4;182.9962_17.5;189.0579_197.7;190.0612_8.7;191.0375_14.6;199.0423_52.0;205.018_10.4;207.0061_11.4;207.0686_133.2;208.0715_20.8;215.0759_10.2;217.0528_58.3;219.033_11.0;235.0638_64.5;237.0448_9.8;239.0597_9.6;243.0894_228.9;244.0934_19.1;249.0422_8.3;253.0741_112.4;254.0788_12.9;255.0922_15.2;257.0694_14.6;261.0795_208.1;261.1009_35.4;263.0237_8.5;271.12_12.9;279.0897_520.3;280.0933_43.7;281.0684_14.2 34 51 686 686_CNP0007998 0.6903481914649308 0.7778001931323856 InChI=1S/C19H15O2P/c20-14-15-8-7-13-18(19(15)21)22(16-9-3-1-4-10-16)17-11-5-2-6-12-17/h1-14,21H 1324.0;2648.0;528.0;2648.0;808.0;908.0;1488.0;1588.0;448.0;1488.0;712.0;2167.0;1224.0;2648.0;1688.0;1488.0;1784.0;1324.0;1224.0;1324.0;1584.0;1224.0;1584.0;1224.0 2 151.9978:[c]1[c][c]c(c(c1[C]=O)[O])[P];189.0579:[c]1[c][c][c]c([c]1)[P]c([c][c][c])[c][O];190.0612:[c]1[c][c][c]c([c]1)[P]c([c][c][c])[c][O];191.0375:[c]1[c][c]c(c(c1[C]=O)[O])[P][c][c][c];199.0423:[c]1[c][c][c]c([c]1)[P]c2[c][c][c][c]c2[O];199.9996:[c]1[c][c]c(c(c1[C]=O)[O])P([c][c][c])[c];201.0103:[c]1[c][c]c(c(c1[C]=O)[O])[P]c([c][c])[c];217.0528:[c]1[c][c]c(c(c1[C]=O)[O])[P]c([c][c])[c][c];219.033:[c]1[c][c][c]c([c]1)P(c2[c][c][c][c][c]2)c([c])[c];225.0798:[c]1[c][c][c]c([c]1)P(c2[c][c][c][c][c]2)[c][c][c];227.0577:[c]1[c][c][c]c([c]1)P(c2[c][c][c][c][c]2)[c][c][O];235.0638:[c]1[c][c][c]c([c]1)P(c2[c][c][c][c][c]2)[c][c][c][c];237.0448:[c]1[c][c][c]c([c]1)P([c][c])c2[c][c][c]c([C]=O)[c]2;239.0597:[c]1[c][c][c]c([c]1)P(c2[c][c][c][c][c]2)c([c])[c][O];249.0422:[c]1[c][c][c]c([c]1)P([c][c][c])c2[c][c][c]c([C]=O)[c]2;253.0741:[c]1[c][c][c]c([c]1)P(c2[c][c][c][c][c]2)c([c][c])[c][O];254.0788:[c]1[c][c][c]c([c]1)P(c2[c][c][c][c][c]2)c([c][c])[c][O];255.0922:[c]1[c][c][c]c([c]1)P(c([c][c])[c][c])c([c][c][c])[c][O];257.0694:[c]1[c][c]c(c(c1[C]=O)[O])P(c([c][c])[c][c])[c][c][c];261.0795:[c]1[c][c][c]c([c]1)P(c2[c][c][c][c][c]2)c3[c][c][c][c][c]3;262.0837:[c]1[c][c][c]c([c]1)P(c2[c][c][c][c][c]2)c3[c][c][c][c][c]3;279.0897:[c]1[c][c][c]c([c]1)P(c2[c][c][c][c][c]2)c3[c][c][c][c]c3[O];280.0933:[c]1[c][c][c]c([c]1)P(c([c][c])[c][c])c2[c][c][c]c([C])c2[O];281.0684:[c]1[c][c][c]c([c]1)P(c([c][c])[c])c2[c][c][c]c([C]=O)c2[O] 306.08096635000004 CNP0065525 C19H15O2P 151.9978:[C7H5O2P]+;189.0579:[C11H9OP]+H+;190.0612:[C11H9OP+H]+H+;191.0375:[C10H7O2P]+H+;199.0423:[C12H9OP-H]+;199.9996:[C11H7O2P-2H]+;201.0103:[C11H8O2P-2H]+;217.0528:[C12H9O2P]+H+;219.033:[C15H10P-2H]+;225.0798:[C15H12P+H]+H+;227.0577:[C14H11OP]+H+;235.0638:[C16H13P-H]+;237.0448:[C15H9OP]+H+;239.0597:[C15H12OP]+;249.0422:[C16H10OP]+;253.0741:[C16H13OP]+H+;254.0788:[C16H13OP+H]+H+;255.0922:[C16H13OP+2H]+H+;257.0694:[C15H11O2P+2H]+H+;261.0795:[C18H12P+H]+H+;262.0837:[C18H12P+2H]+H+;279.0897:[C18H14OP+H]+H+;280.0933:[C18H14OP+2H]+H+;281.0684:[C17H13O2P]+H+ UHFFFAOYSA TXMSHVWJXRGNDB 401.2029836308063 151.9978_10.0;189.0579_197.7;190.0612_8.7;191.0375_14.6;199.0423_52.0;199.9996_11.9;201.0103_15.2;217.0528_58.3;219.033_11.0;225.0798_95.7;227.0577_20.2;235.0638_64.5;237.0448_9.8;239.0597_9.6;249.0422_8.3;253.0741_112.4;254.0788_12.9;255.0922_15.2;257.0694_14.6;261.0795_208.1;262.0837_13.9;279.0897_520.3;280.0933_43.7;281.0684_14.2 24 51 686 686_CNP0065525 0.6832918559781009 0.7570039799310717 InChI=1S/C15H14O7/c16-7-1-2-8(17)12-11(7)9(18)5-14(13(19)20)4-3-10-21-6-15(12,14)22-10/h1-2,10,16-17H,3-6H2,(H,19,20) 2020.0;1268.0;2120.0;348.0;448.0;1504.0;696.0;1516.0;796.0;1224.0;1656.0;1656.0;1144.0;1768.0;1668.0;1920.0;1244.0;1768.0;1920.0;1404.0;1324.0 2 191.0375:[c]1[c]c(c(C([C])=O)c(c1[O])[C]([C])[O])[O];207.0686:[C][C][C]1O[C][C](c(c([c])[O])[c]c([c])[O])O1;208.0715:[C][C][C]1O[C][C](c(c([c])[O])[c]c([c])[O])O1;217.0528:[c]1[c]c([c]c(c1[O])C23[C]O[C]([C][C][C]2)O3)[O];218.0096:c([c])(c1C([C][C](C(=O)[O])[C]c1c([c])[O])=O)[O];219.033:c([c])(c1C([C][C](C(=O)[O])[C]c1c([c])[O])=O)[O];225.0798:c([c])([c]C1([C]O[C]([C])O1)C([C])([C])C(=O)[O])[O];235.0638:[c]1[c]c(c2C([C][C]C3([C]O[C]O3)c2c1[O])=O)[O];237.0448:c([c])(c1C([C][C](C(=O)[O])[C](c1c([c])[O])[O])=O)[O];239.0597:[C]1[C][C]2O[C]C(c([c][O])[c][c][O])([C]1C(=O)[O])O2;249.0422:[c]1[c]c(c2C([C][C](C(=O)[O])[C](c2c1[O])O[C])=O)[O];253.0741:[C]1[C][C]2O[C]C3([c]c([c][O])C([C]C13C(=O)[O])=O)O2;254.0788:c([c])([c]C1([C]O[C]([C])O1)C([C])([C][C]=O)C(=O)[O])[O];255.0157:[c]1[c][c]c2C([C]C3([C][C][C]O[C]3c2c1[O])C(=O)[O])=O;255.0922:[C]1[C][C]2O[C]C(c([c][O])[c][c][O])(C1([C])C(=O)[O])O2;261.0795:[c]1[c]c(c2C([C][C]3[C][C][C]4O[C]C3(c2c1[O])O4)=O)[O];262.0837:[c]1[c]c(c2C([C][C]3[C][C][C]4O[C]C3(c2c1[O])O4)=O)[O];263.0237:[c]1[c]c(c2C([C][C](C(=O)[O])[C](c2c1[O])O[C][O])=O)[O];279.0897:[c]1[c]c([c]c(c1[O])C23[C]O[C]([C][C]C2([C])C(=O)[O])O3)[O];280.0933:[c]1[c]c([c]c(c1[O])C23[C]O[C]([C][C]C2([C])C(=O)[O])O3)[O];281.0684:[C]1[C][C]2O[C]C3(c([c][O])c([c][O])C([C]C13C(=O)[O])=O)O2 306.073952788 CNP0329081 C15H14O7 191.0375:[C10H8O4-H]+;207.0686:[C11H11O4]+;208.0715:[C11H11O4]+H+;217.0528:[C12H10O4-H]+;218.0096:[C11H7O5-H]+;219.033:[C11H7O5]+;225.0798:[C11H12O5]+H+;235.0638:[C12H8O5+2H]+H+;237.0448:[C11H7O6+H]+H+;239.0597:[C11H10O6]+H+;249.0422:[C12H8O6]+H+;253.0741:[C12H11O6+H]+H+;254.0788:[C12H12O6+H]+H+;255.0157:[C14H9O5-2H]+;255.0922:[C12H12O6+2H]+H+;261.0795:[C14H12O5]+H+;262.0837:[C14H12O5+H]+H+;263.0237:[C12H8O7-H]+;279.0897:[C14H14O6]+H+;280.0933:[C14H14O6+H]+H+;281.0684:[C13H12O7]+H+ UHFFFAOYSA APQUUNCMRUQJLX 390.4759320586175 191.0375_14.6;207.0686_133.2;208.0715_20.8;217.0528_58.3;218.0096_13.3;219.033_11.0;225.0798_95.7;235.0638_64.5;237.0448_9.8;239.0597_9.6;249.0422_8.3;253.0741_112.4;254.0788_12.9;255.0157_16.9;255.0922_15.2;261.0795_208.1;262.0837_13.9;263.0237_8.5;279.0897_520.3;280.0933_43.7;281.0684_14.2 21 51 686 686_CNP0329081 0.7132421611562912 0.7556229239074702 InChI=1S/C15H14O7/c1-7(16)9(5-14(20)21-2)12-6-11(19)15-10(18)3-8(17)4-13(15)22-12/h3-4,6,9,17-18H,5H2,1-2H3 2184.0;820.0;2284.0;1056.0;1156.0;696.0;696.0;796.0;1508.0;1784.0;1772.0;896.0;1244.0;808.0;696.0;696.0;1508.0;448.0;1572.0;1772.0;708.0;1324.0 2 191.0375:c1([c]c(c2c([c]c([C])oc2[c]1)=O)[O])[O];201.0103:C([C])([C]([C][C]=O)c1[c]c([c]c([c])o1)=O)=O;205.018:[C]([C]C(=O)O[C])([C]=O)c1[c]c([c][c]o1)=O;207.0686:c1([c]c(c2c([c]c([C][C])oc2[c]1)=O)[O])[O];208.0715:C([C])([C]c([c])oc1[c]c([c]c([c]1)[O])[O])=O;217.0528:C([C])([C]c1[c]c(c2c([c][c][c]c2o1)[O])=O)=O;218.0096:c1([c]c(c2c([c]c([C][C]=O)oc2[c]1)=O)[O])[O];219.033:c1([c]c(c2c([c]c([C][C]=O)oc2[c]1)=O)[O])[O];225.0798:c1([c]c([c]c([c]1)o[c][C][C]C(=O)O[C])[O])[O];235.0638:C([C])([C]c1[c]c(c2c([c]c([c]c2o1)[O])[O])=O)=O;237.0448:[C]([C]C(=O)O[C])([C]=O)c1[c]c(c([c][O])[c]o1)=O;239.0597:[C]([C]C(=O)O[C])([C]=O)c1[c]c(c([c][O])[c]o1)=O;249.0422:c1([c]c(c2c([c]c([C][C]C(=O)[O])oc2[c]1)=O)[O])[O];253.0741:C([C])([C]([C]C(=O)O[C])c1[c]c(c([c][O])[c]o1)=O)=O;254.0788:C([C])([C]([C]C(=O)O[C])[c]o[c][c]c([c][c][O])[O])=O;255.0157:C([C])([C]([C][C]=O)c1[c]c(c2c([c][c][c]c2o1)[O])=O)=O;255.0922:C([C])([C]([C]C(=O)O[C])[c]o[c][c]c([c][c][O])[O])=O;261.0795:C([C])([C]([C]C(=O)O[C])c([c])oc1[c][c][c]c([c]1)[O])=O;262.0837:C([C])([C]([C]C(=O)O[C])c([c])oc1[c][c][c]c([c]1)[O])=O;279.0897:C([C])([C]([C]C(=O)O[C])c([c])oc1[c]c([c]c([c]1)[O])[O])=O;280.0933:C([C])([C]([C]C(=O)O[C])c([c])oc1[c]c([c]c([c]1)[O])[O])=O;281.0684:c1([c]c(c(c=O)c([c]1)o[c][C]([C]C(=O)O[C])[C]=O)[O])[O] 306.073952788 CNP0204060 C15H14O7 191.0375:[C10H6O4]+H+;201.0103:[C11H7O4-2H]+;205.018:[C10H7O5-2H]+;207.0686:[C11H8O4+2H]+H+;208.0715:[C11H9O4+2H]+H+;217.0528:[C12H7O4+H]+H+;218.0096:[C11H6O5]+;219.033:[C11H6O5]+H+;225.0798:[C11H10O5+2H]+H+;235.0638:[C12H9O5+H]+H+;237.0448:[C11H8O6]+H+;239.0597:[C11H8O6+2H]+H+;249.0422:[C12H8O6]+H+;253.0741:[C12H11O6+H]+H+;254.0788:[C12H13O6]+H+;255.0157:[C14H8O5-H]+;255.0922:[C12H13O6+H]+H+;261.0795:[C14H12O5]+H+;262.0837:[C14H12O5+H]+H+;279.0897:[C14H14O6]+H+;280.0933:[C14H14O6+H]+H+;281.0684:[C13H10O7+2H]+H+ UHFFFAOYSA LUSYBMBHUGHWAK 389.7635591354394 191.0375_14.6;201.0103_15.2;205.018_10.4;207.0686_133.2;208.0715_20.8;217.0528_58.3;218.0096_13.3;219.033_11.0;225.0798_95.7;235.0638_64.5;237.0448_9.8;239.0597_9.6;249.0422_8.3;253.0741_112.4;254.0788_12.9;255.0157_16.9;255.0922_15.2;261.0795_208.1;262.0837_13.9;279.0897_520.3;280.0933_43.7;281.0684_14.2 22 51 686 686_CNP0204060 0.6989960981118493 0.7550383388047751 InChI=1S/C15H14O7/c1-17-10-6-11(16)22-13(14(10)19-3)8-4-5-9-15(12(8)18-2)21-7-20-9/h4-6H,7H2,1-3H3 2032.0;2132.0;720.0;708.0;1784.0;2396.0;708.0;1068.0;808.0;1224.0;1268.0;708.0;808.0;1332.0;1056.0;1056.0;1324.0;2120.0;1324.0;1156.0;1616.0;796.0;1532.0 2 191.0375:[c]1[c]c([c]c2c1O[C]O2)-c([c]O[C])o;205.018:[c]1[c]c(c(c2c1O[C]O2)[O])-c([c]O[C])o;207.0686:[c]1[c]c(c(c2c1O[C]O2)O[C])-[c][c]O[C];208.0715:[c]1[c]c(c(c2c1O[C]O2)O[C])-[c][c]O[C];217.0528:[c]1[c]c(c(c2c1O[C]O2)O[C])-[c]c([c])O[C];218.0096:[c]1[c]c([c]c2c1O[C]O2)-c([c]O[C])oc=O;219.033:[c]1[c]c([c]c2c1O[C]O2)-c([c]O[C])oc=O;225.0798:c([c])([c]O[C])-c1c(c([c]c(=O)o1)O[C])O[C];227.0577:c([c]-c([c]O[C])oc=O)(c1[c]O[C]O1)O[C];235.0638:[c][c]c([c]O[C])-c1c(c([c]c(=O)o1)O[C])O[C];237.0448:[c]1[c]c(c(c2c1O[C]O2)[O])-c([c]O[C])oc=O;239.0597:[c]1[c]c(c(c(c1[O])[O])O[C])-c([c]O[C])oc=O;249.0422:[c]1[c]c(c(c2c1O[C]O2)O[C])-c([c]O[C])oc=O;253.0741:[c]1[c]c(c(c2c1O[C]O2)O[C])-c(c([c][O])O[C])o;254.0788:c([c])(c(c(-[c]c(c1[c]O[C]O1)O[C])o)O[C])O[C];255.0922:c([c])(c(c(-[c]c(c1[c]O[C]O1)O[C])o)O[C])O[C];261.0795:[c]1[c]c(c([c][c]1)O[C])-c2c(c([c]c(=O)o2)O[C])O[C];262.0837:[c]1[c]c(c(c2c1O[C]O2)O[C])-[c]c(c([c])O[C])O[C];263.0237:c1([c]c(=O)oc(-[c]c(c2[c]O[C]O2)O[C])c1O[C])[O];271.0838:c1([c]c(=O)oc(-[c]c([c]O[C][O])O[C])c1O[C])O[C];279.0897:[c]1[c]c(c(c2c1O[C]O2)O[C])-c(c(c([c])O[C])O[C])o;280.0933:[c]1[c]c(c(c2c1O[C]O2)O[C])-c(c(c([c])O[C])O[C])o;281.0684:c1([c]c(=O)oc(-[c]c(c2[c]O[C]O2)O[C])c1O[C])O[C] 306.073952788 CNP0171196 C15H14O7 191.0375:[C10H6O4]+H+;205.018:[C10H7O5-2H]+;207.0686:[C11H10O4]+H+;208.0715:[C11H10O4+H]+H+;217.0528:[C12H9O4]+;218.0096:[C11H6O5]+;219.033:[C11H6O5]+H+;225.0798:[C11H11O5+H]+H+;227.0577:[C10H8O6+2H]+H+;235.0638:[C12H12O5-H]+;237.0448:[C11H7O6+H]+H+;239.0597:[C11H8O6+2H]+H+;249.0422:[C12H10O6-H]+;253.0741:[C12H10O6+2H]+H+;254.0788:[C12H12O6+H]+H+;255.0922:[C12H12O6+2H]+H+;261.0795:[C14H12O5]+H+;262.0837:[C14H14O5]+;263.0237:[C12H9O7-2H]+;271.0838:[C12H12O7+2H]+H+;279.0897:[C14H14O6]+H+;280.0933:[C14H14O6+H]+H+;281.0684:[C13H12O7]+H+ UHFFFAOYSA URLXYTDRGXEAQP 389.46201988479606 191.0375_14.6;205.018_10.4;207.0686_133.2;208.0715_20.8;217.0528_58.3;218.0096_13.3;219.033_11.0;225.0798_95.7;227.0577_20.2;235.0638_64.5;237.0448_9.8;239.0597_9.6;249.0422_8.3;253.0741_112.4;254.0788_12.9;255.0922_15.2;261.0795_208.1;262.0837_13.9;263.0237_8.5;271.0838_10.2;279.0897_520.3;280.0933_43.7;281.0684_14.2 23 51 686 686_CNP0171196 0.6801766526033054 0.7493409949704563 InChI=1S/C15H14O7/c1-6(16)4-7-12(18)11-10(14(20)15(7)22-3)8(17)5-9(21-2)13(11)19/h5,18,20H,4H2,1-3H3 2184.0;820.0;2284.0;1056.0;1156.0;696.0;1056.0;796.0;1508.0;1784.0;1520.0;1244.0;1256.0;1539.0;1320.0;708.0;808.0;1508.0;2384.0;960.0;908.0;1324.0;348.0;1508.0 2 191.0375:C([C])([C]c1c([c]c([C]=O)c([c]1)[O])[O])=O;199.9996:C([C])([C][c]c(c1[c]C([C]=[C]C1=O)=O)[O])=O;201.0103:C([C])([C]c1c([c]c(C([C])=O)c([c]1)[O])[O])=O;205.018:[C]([C]c1c([c]c([C]=O)c(c1O[C])[O])[O])=O;207.0686:C([C])([C]c1[c][c]c([C]=O)c(c1O[C])[O])=O;208.0715:[C]([C])[C]c1c([c]c([C]=O)c(c1O[C])[O])[O];217.0528:C([C])([C]c1[c][c]c(C([C])=O)c(c1O[C])[O])=O;218.0096:C1([C]=[C]C(c2c1c(c([c]c2[O])O[C])[O])=O)=O;219.033:C1([C]=[C]C(c2c1c(c([c]c2[O])O[C])[O])=O)=O;225.0798:c1([C])c(c([c]c(c1O[C])[O])C([C]O[C])=O)[O];227.0577:c([C]=O)(c([c][O])C([C]O[C])=O)c([c]O[C])[O];235.0638:C([C])([C]c1c([c]c(C([C])=O)c(c1O[C])[O])[O])=O;237.0448:C1([C]=C(C(c2c1c(c([c]c2[O])O[C])[O])=O)[O])=O;239.0597:C1([C]=C(C(c(c1c([c]O[C])[O])[c][O])=O)O[C])=O;249.0422:C1([C]=C(C(c2c1c(c([c]c2[O])O[C])[O])=O)O[C])=O;253.0741:[C]([C]c1c(c([c]c(c1O[C])[O])C([C]O[C])=O)[O])=O;254.0788:C([C])([C]c(c([c]C([C]O[C])=O)[O])c([c][O])O[C])=O;255.0157:C([C])([C]c1[c]c2c(C([C]=[C]C2=O)=O)c(c1O[C])[O])=O;255.0922:C([C])([C]c(c([c]C([C]O[C])=O)[O])c([c][O])O[C])=O;261.0795:C([C])([C]c1[c]c([c]c(c1O[C])[O])C(C(=[C])O[C])=O)=O;262.0837:C([C])([C]c1[c]c([c]c(c1O[C])[O])C(C(=[C])O[C])=O)=O;279.0897:C([C])([C]c1c(c([c]c(c1O[C])[O])C(C(=[C])O[C])=O)[O])=O;280.0933:C([C])([C]c1c(c([c]c(c1O[C])[O])C(C(=[C])O[C])=O)[O])=O;281.0684:[C]([C]c1c(c(c([C]=O)c(c1O[C])[O])C([C]O[C])=O)[O])=O 306.073952788 CNP0334787 C15H14O7 191.0375:[C10H6O4]+H+;199.9996:[C11H6O4-2H]+;201.0103:[C11H7O4-2H]+;205.018:[C10H7O5-2H]+;207.0686:[C11H8O4+2H]+H+;208.0715:[C11H10O4+H]+H+;217.0528:[C12H9O4]+;218.0096:[C11H5O5]+H+;219.033:[C11H5O5+H]+H+;225.0798:[C11H10O5+2H]+H+;227.0577:[C10H8O6+2H]+H+;235.0638:[C12H11O5]+;237.0448:[C11H6O6+2H]+H+;239.0597:[C11H9O6+H]+H+;249.0422:[C12H9O6]+;253.0741:[C12H10O6+2H]+H+;254.0788:[C12H13O6]+H+;255.0157:[C14H8O5-H]+;255.0922:[C12H13O6+H]+H+;261.0795:[C14H12O5]+H+;262.0837:[C14H12O5+H]+H+;279.0897:[C14H14O6]+H+;280.0933:[C14H14O6+H]+H+;281.0684:[C13H10O7+2H]+H+ UHFFFAOYSA UGJLYLPDGZEGOL 386.5232299934052 191.0375_14.6;199.9996_11.9;201.0103_15.2;205.018_10.4;207.0686_133.2;208.0715_20.8;217.0528_58.3;218.0096_13.3;219.033_11.0;225.0798_95.7;227.0577_20.2;235.0638_64.5;237.0448_9.8;239.0597_9.6;249.0422_8.3;253.0741_112.4;254.0788_12.9;255.0157_16.9;255.0922_15.2;261.0795_208.1;262.0837_13.9;279.0897_520.3;280.0933_43.7;281.0684_14.2 24 51 686 686_CNP0334787 0.6889298696595298 0.7460700920631327 InChI=1S/C15H15ClN2O3/c1-8(19)12-13(9-2-4-10(16)5-3-9)18-21-14(12)15(20)17-11-6-7-11/h2-5,8,11,19H,6-7H2,1H3,(H,17,20) 1663.0;1455.0;1572.0;2643.0;2779.0;2679.0;1572.0;1584.0;1629.0;1772.0;708.0;696.0;1224.0;1224.0;1562.0;1629.0;2169.0;1672.0;1933.0;1034.0;1034.0;765.0;2780.0;886.0;1758.0;1816.0;1916.0;1916.0;1044.0;338.0;2246.0;2774.0;1224.0 2 147.0791:[c]1[c]c([c][c][c]1)-[c][c][C]([C])[O];151.9978:[c]1[c]c([c][c]c1Cl)-[c]no;164.9865:[c]1[c]c([c][c]c1Cl)-[c]no[c];171.0484:[c]([c][c]-c([c][C]([C])[O])[n])[c]Cl;181.9911:[c]([c][c]-c([c][C]([C])[O])no)[c]Cl;182.9962:[c]([c][c]-c([c][C]([C])[O])no)[c]Cl;189.0579:[C]1[C][C]1N=C(c2[c]c(-c([c])[c])no2)[O];190.0612:[C]1[C][C]1N=C(c2c([C][C])c(-[c])no2)[O];191.0375:[C]([C])(c1c(-c([c])[c])noc1C(=[N])[O])[O];199.0423:[c][c]c([c])-c1[c]c(C(=N[C]2[C][C]2)[O])on1;205.018:[c]1[c]c([c][c]c1Cl)-c2c([C][C])[c]on2;207.0061:[c]1[c]c([c][c]c1Cl)-c2c([C][O])[c]on2;207.0686:[C]1[C][C]1N=C(c2c([C]([C])[O])c(-[c])no2)[O];208.0715:[C]1[C][C]1N=C(c2c([C]([C])[O])c(-[c])no2)[O];215.0759:[c]1[c]c([c][c][c]1)-[c]no[c]C(=N[C]2[C][C]2)[O];217.0528:[c][c]c([c][c])-c1c([C]([C])[O])c(C(=[N])[O])on1;219.033:[c]1[c]c([c][c]c1Cl)-[c]c([C]([C])[O])[c][C][O];237.0448:[c]([c][c]-c1[c]c(C(=N[C]2[C][C]2)[O])on1)[c]Cl;239.0597:[c]1[c]c([c][c]c1Cl)-[c]c([C]([C])[O])c([C][O])o;243.0894:[c]1[c]c([c][c][c]1)-c2c([C]([C])[O])c(C(=N[C])[O])on2;244.0934:[c]1[c]c([c][c][c]1)-c2c([C]([C])[O])c(C(=N[C])[O])on2;249.0422:[c]1[c]c([c][c]c1Cl)-c2c([C][C])c(C(=[N])[O])on2;253.0741:[c]([c][c]-[c]c([C]([C])[O])[c]C(=N[C]1[C][C]1)[O])[c]Cl;254.0788:[c]1[c]c([c][c][c]1)-c2c([C][O])c(C(=N[C]3[C][C]3)[O])on2;255.0922:[c]1[c]c([c][c][c]1)-[c]c([C]([C])[O])c(C(=N[C]2[C][C]2)[O])o;257.0694:[c]1[c]c([c][c]c1Cl)-[c]c([C][C])[c]C(=N[C]2[C][C]2)[O];261.0795:[c]1[c]c([c][c]c1Cl)-[c]c([C][C])[c]C(=N[C]2[C][C]2)[O];261.1009:[c]1[c]c([c][c]c1Cl)-[c]c([C][C])[c]C(=N[C]2[C][C]2)[O];263.0237:[c]1[c]c([c][c]c1Cl)-c2c([C][O])c(C(=N[C])[O])on2;271.12:[c]1[c]c([c][c][c]1)-c2c([C]([C])[O])c(C(=N[C]3[C][C]3)[O])on2;279.0897:[c]1[c]c([c][c]c1Cl)-c(c([C]([C])[O])[c]C(=N[C][C])[O])[n];280.0933:[c]([c][c]-c(c([C]([C])[O])[c]C(=N[C]1[C][C]1)[O])[n])c([c])Cl;281.0684:[c]([c][c]-c1c([C]([C])[O])c(C(=N[C]2[C][C]2)[O])on1)[c]Cl 306.07712002 CNP0356859 C15H15ClN2O3 147.0791:[C10H9O+H]+H+;151.9978:[C7H4ClNO-H]+;164.9865:[C8H4ClNO]+;171.0484:[C8H7ClNO+2H]+H+;181.9911:[C8H7ClNO2-2H]+;182.9962:[C8H7ClNO2-H]+;189.0579:[C10H8N2O2]+H+;190.0612:[C10H9N2O2]+H+;191.0375:[C9H8N2O3-H]+;199.0423:[C11H9N2O2-2H]+;205.018:[C11H7ClNO]+H+;207.0061:[C10H6ClNO2]+;207.0686:[C10H11N2O3]+;208.0715:[C10H11N2O3]+H+;215.0759:[C12H10N2O2]+H+;217.0528:[C11H10N2O3-H]+;219.033:[C12H10ClO2-2H]+;237.0448:[C11H8ClN2O2+H]+H+;239.0597:[C12H10ClO3+H]+H+;243.0894:[C13H11N2O3]+;244.0934:[C13H11N2O3]+H+;249.0422:[C12H8ClN2O2+H]+H+;253.0741:[C13H13ClNO2+2H]+H+;254.0788:[C14H12N2O3-2H]+;255.0922:[C15H15NO3-2H]+;257.0694:[C15H13ClNO-H]+;261.0795:[C15H13ClNO+2H]+H+;261.1009:[C15H13ClNO+2H]+H+;263.0237:[C12H8ClN2O3]+;271.12:[C15H15N2O3]+;279.0897:[C14H13ClN2O2+2H]+H+;280.0933:[C14H14ClN2O2+2H]+H+;281.0684:[C13H13ClN2O3]+H+ UHFFFAOYSA WUCZOEQZOJAQIC 384.8360408962928 147.0791_10.0;151.9978_10.0;164.9865_11.0;171.0484_15.2;181.9911_16.4;182.9962_17.5;189.0579_197.7;190.0612_8.7;191.0375_14.6;199.0423_52.0;205.018_10.4;207.0061_11.4;207.0686_133.2;208.0715_20.8;215.0759_10.2;217.0528_58.3;219.033_11.0;237.0448_9.8;239.0597_9.6;243.0894_228.9;244.0934_19.1;249.0422_8.3;253.0741_112.4;254.0788_12.9;255.0922_15.2;257.0694_14.6;261.0795_208.1;261.1009_35.4;263.0237_8.5;271.12_12.9;279.0897_520.3;280.0933_43.7;281.0684_14.2 33 51 686 686_CNP0356859 0.6757435842817986 0.7445892577900943 InChI=1S/C15H14O7/c1-6-9(16)7-8(10(17)11(6)18-2)13(20-4)15-14(12(7)19-3)21-5-22-15/h5H2,1-4H3 720.0;820.0;1420.0;1680.0;1680.0;696.0;1416.0;796.0;1060.0;1520.0;1056.0;1780.0;1880.0;1680.0;1420.0;1320.0;1672.0;960.0;696.0;1520.0;1308.0;1060.0 2 189.0579:[C]([C])C(c1[c]c([c][c]c1O[C])O[C])=O;190.0612:[C]([C])C(c1[c]c([c][c]c1O[C])O[C])=O;191.0375:c1(c([C]=O)c([c][c]c1O[C])O[C])[C]=O;201.0103:[C]([C])C(c1[c]c(c2c([c]1)O[C]O2)O[C])=O;205.018:c1(c([C]=O)[c]c2c(c1O[C])O[C]O2)[C]=O;207.0686:c1([c]c([c][c]c1O[C])O[C])C([C]O[C])=O;208.0715:c1([c]c([c][c]c1O[C])O[C])C([C]O[C])=O;217.0528:[C]([C])C(c1c([C]=O)c([c][c]c1O[C])O[C])=O;218.0096:c1([c]c(c2c(c1O[C])O[C]O2)O[C])C([C])=O;219.033:c1([c]c(c2c(c1O[C])O[C]O2)O[C])C([C])=O;225.0798:[C]([C])=C(C([c]c(c1[c]O[C]O1)O[C])=O)O[C];235.0638:[C]([C])C(c1[c]c(c2c(c1O[C])O[C]O2)O[C])=O;237.0448:c1(c([C]=O)c(c2c(c1O[C])O[C]O2)O[C])[C]=O;239.0597:c1([c]c(c2c(c1O[C])O[C]O2)O[C])C([C][O])=O;249.0422:c1(c(C([C])=O)c(c2c(c1O[C])O[C]O2)O[C])[C]=O;253.0741:c1([c]c(c2c(c1O[C])O[C]O2)O[C])C([C]O[C])=O;261.0795:C=1([C])C(c2c(C(C1O[C])=O)c([c][c]c2O[C])O[C])=O;262.0837:C=1([C])C(c2c(C(C1O[C])=O)c([c][c]c2O[C])O[C])=O;263.0237:c1(c([C]=O)c(c2c(c1O[C])O[C]O2)O[C])C([C][O])=O;279.0897:[C]([C])=C(C(c1[c]c(c2c(c1O[C])O[C]O2)O[C])=O)O[C];280.0933:[C]([C])=C(C(c1[c]c(c2c(c1O[C])O[C]O2)O[C])=O)O[C];281.0684:c1(c([C]=O)c(c2c(c1O[C])O[C]O2)O[C])C([C]O[C])=O 306.073952788 CNP0316048 C15H14O7 189.0579:[C11H9O3]+;190.0612:[C11H9O3]+H+;191.0375:[C10H6O4]+H+;201.0103:[C11H7O4-2H]+;205.018:[C10H4O5]+H+;207.0686:[C11H9O4+H]+H+;208.0715:[C11H9O4+2H]+H+;217.0528:[C12H9O4]+;218.0096:[C11H7O5-H]+;219.033:[C11H7O5]+;225.0798:[C11H11O5+H]+H+;235.0638:[C12H11O5]+;237.0448:[C11H8O6]+H+;239.0597:[C11H8O6+2H]+H+;249.0422:[C12H8O6]+H+;253.0741:[C12H11O6+H]+H+;261.0795:[C14H12O5]+H+;262.0837:[C14H12O5+H]+H+;263.0237:[C12H8O7-H]+;279.0897:[C14H14O6]+H+;280.0933:[C14H14O6+H]+H+;281.0684:[C13H11O7+H]+H+ UHFFFAOYSA HKQUXHFDRSEYDG 384.07220060176536 189.0579_197.7;190.0612_8.7;191.0375_14.6;201.0103_15.2;205.018_10.4;207.0686_133.2;208.0715_20.8;217.0528_58.3;218.0096_13.3;219.033_11.0;225.0798_95.7;235.0638_64.5;237.0448_9.8;239.0597_9.6;249.0422_8.3;253.0741_112.4;261.0795_208.1;262.0837_13.9;263.0237_8.5;279.0897_520.3;280.0933_43.7;281.0684_14.2 22 51 686 686_CNP0316048 0.6884070089177585 0.7410086345954906 InChI=1S/C15H14O7/c1-20-14-6-3-8(17)15(21-2)13(19)11(6)12(18)10-7(14)5-22-9(10)4-16/h3,5,14,16-17,19H,4H2,1-2H3 1684.0;1784.0;1156.0;1772.0;1672.0;1684.0;1324.0;2020.0;1584.0;1684.0;1584.0;2415.0;2548.0;1224.0;2184.0;2284.0;1156.0;2184.0;2284.0;808.0;2448.0;1056.0;1156.0;696.0;796.0;1784.0 2 189.0579:c1([c])[c]C(c2c([c]oc2[C])[C]1O[C])=O;190.0612:c1([c])[c]C(c2c([c]oc2[C])[C]1O[C])=O;191.0375:c1([c][c]c(c(c1[C]=O)[O])O[C])[C]O[C];199.9996:c1([c])c(C(c2c([c]o[c]2)[C]1O[C])=O)[c][O];201.0103:c1([c])c(C(c2c([c]o[c]2)[C]1O[C])=O)[c][O];205.018:c12[c]oc([C][O])c1C(c([c][C]2[O])[c][O])=O;207.0686:c1([c])[c]C(c2c([c]oc2[C][O])[C]1O[C])=O;208.0715:c1([c]c(c(c([c]1)[O])O[C])[O])[C]([c][c])O[C];217.0528:c12[c][c]c(c(c1C([c][c][C]2O[C])=O)[O])O[C];218.0096:c12[c]c(c(c(c1C([c][c][C]2[O])=O)[O])O[C])[O];219.033:c12[c]c(c(c(c1C([c][c][C]2[O])=O)[O])O[C])[O];225.0798:[c]([c]o)[C]([c][c]c(c(c([c])[O])O[C])[O])O[C];227.0577:c([C][O])([c]C([c]c(c([c][O])O[C])[O])=O)o[c];235.0638:c12[c]c(c(c(c1C([c][c][C]2O[C])=O)[O])O[C])[O];237.0448:[c]1[c]oc([C][O])c1C([c]c(c([c][O])O[C])[O])=O;239.0597:[c]1[c]oc([C][O])c1C([c]c(c([c][O])O[C])[O])=O;249.0422:[c]1[c]c(c(c(c1C(c2[c][c]oc2[C][O])=O)[O])[O])[O];253.0741:c([C][O])(c([c][C]O[C])C([c]c([c]O[C])[O])=O)o[c];254.0788:c([C][O])(c([c][C]O[C])C([c]c([c]O[C])[O])=O)o[c];255.0157:c12[c][c]c(c(c1C(c3c([c]o[c]3)[C]2O[C])=O)[O])O[C];255.0922:[c]([c]c(c([c][O])O[C])[O])[C]([c][c]o[c][C][O])O[C];261.0795:c1([c]c(c(c([c]1)[O])O[C])[O])[C](c2[c]oc([C])[c]2)O[C];262.0837:c1([c]c(c(c([c]1)[O])O[C])[O])[C](c2[c]oc([C])[c]2)O[C];279.0897:c1([c]c(c(c([c]1)[O])O[C])[O])[C](c2[c]oc([C][O])[c]2)O[C];280.0933:c1([c]c(c(c([c]1)[O])O[C])[O])[C](c2[c]oc([C][O])[c]2)O[C];281.0684:c12[c]oc([C][O])c1C(c([c][C]2[O])c(c([c][O])O[C])[O])=O 306.073952788 CNP0073669 C15H14O7 189.0579:[C11H7O3+H]+H+;190.0612:[C11H7O3+2H]+H+;191.0375:[C10H8O4-H]+;199.9996:[C11H6O4-2H]+;201.0103:[C11H6O4-H]+;205.018:[C10H6O5-H]+;207.0686:[C11H9O4+H]+H+;208.0715:[C11H10O4+H]+H+;217.0528:[C12H8O4]+H+;218.0096:[C11H7O5-H]+;219.033:[C11H7O5]+;225.0798:[C11H11O5+H]+H+;227.0577:[C10H9O6+H]+H+;235.0638:[C12H10O5]+H+;237.0448:[C11H9O6]+;239.0597:[C11H9O6+H]+H+;249.0422:[C12H7O6+H]+H+;253.0741:[C12H12O6]+H+;254.0788:[C12H12O6+H]+H+;255.0157:[C14H8O5-H]+;255.0922:[C12H14O6]+H+;261.0795:[C14H12O5]+H+;262.0837:[C14H12O5+H]+H+;279.0897:[C14H14O6]+H+;280.0933:[C14H14O6+H]+H+;281.0684:[C13H10O7+2H]+H+ UHFFFAOYSA RNOVNLHWRVTBCX 382.2252523474234 189.0579_197.7;190.0612_8.7;191.0375_14.6;199.9996_11.9;201.0103_15.2;205.018_10.4;207.0686_133.2;208.0715_20.8;217.0528_58.3;218.0096_13.3;219.033_11.0;225.0798_95.7;227.0577_20.2;235.0638_64.5;237.0448_9.8;239.0597_9.6;249.0422_8.3;253.0741_112.4;254.0788_12.9;255.0157_16.9;255.0922_15.2;261.0795_208.1;262.0837_13.9;279.0897_520.3;280.0933_43.7;281.0684_14.2 26 51 686 686_CNP0073669 0.6782532708858173 0.7382252385640012 InChI=1S/C18H13NO4/c1-11(19-14-7-4-6-13(9-14)17(20)21)15-10-12-5-2-3-8-16(12)23-18(15)22/h2-10H,1H3,(H,20,21)/p-1 1784.0;808.0;2132.0;2284.0;448.0;713.0;348.0;1772.0;2384.0;2296.0;708.0;808.0;1224.0;1520.0;1420.0;2044.0;1944.0;1224.0;1932.0;1572.0;1684.0;1584.0;1784.0;1684.0 2 147.0791:[c]1[c][c]c([c]c1[C]=O)N=[C][C];171.0484:[c]1[c][c]c2[c]c([C][C])c(=O)oc2[c]1;190.0612:C([C])([c]c=O)=Nc([c])[c]c([c])C(=O)[O-];199.9996:[c]1[c][c]c([c]c1C(=O)[O-])N=[C][c]c(=O)o;201.0103:[c]1[c][c]c([c]c1C(=O)[O-])N=[C][c]c(=O)o;207.0686:[c]1[c][c]c([c]c(C([C])=N[c][c][c])c=O)[c][c]1;208.0715:[c]1[c][c]c([c]c(C([C])=N[c][c][c])c=O)[c][c]1;225.0798:[c]1[c][c]c2[c]c(C([C])=N[c][c][c])c(=O)oc2[c]1;227.0577:[c]1[c][c]c([c]c1C(=O)[O-])N=C([C])[c][c][c][c]o;235.0638:[c]1[c][c]c2[c]c([C]=Nc([c][c][c])[c])c(=O)oc2[c]1;237.0448:[c]1[c][c]c([c]c1[C]=O)N=C([C])c2[c][c][c]oc2=O;239.0597:[c]1[c][c]c([c]c1[C]=O)N=C([C])c2[c][c][c]oc2=O;249.0422:[c]1[c][c]c([c]c1[C]=O)N=C([C])c2[c]c([c])[c]oc2=O;253.0741:[c]1[c][c]c([c]c1[C]=O)N=C([C])c2[c]c([c])[c]oc2=O;254.0788:[c]1[c][c]c([c]c1[C]=O)N=C([C])c2[c]c([c])[c]oc2=O;255.0922:[c]1[c][c]c([c]c1C(=O)[O-])N=C([C])[c][c][c]c([c][c])o;257.0694:[c]1[c][c]c([c]c1C(=O)[O-])N=C([C])c([c])c(=O)o[c][c];261.0795:[c]1[c][c]c2[c]c(C([C])=Nc3[c][c][c][c][c]3)c(=O)oc2[c]1;262.0837:[c]1[c][c]c2[c]c(C([C])=Nc3[c][c][c][c][c]3)c(=O)oc2[c]1;263.0237:[c]1[c][c]c([c]c1C(=O)[O-])N=[C]c2[c][c]c([c][c])oc2=O;271.0838:[c]1[c][c]c([c]c1C(=O)[O-])N=C([C])c([c])c(=O)o[c][c][c];279.0897:[c]1[c][c]c([c][c]C([C])=Nc2[c][c][c]c([c]2)C(=O)[O-])c([c]1)o;280.0933:[c]1[c][c]c([c][c]C([C])=Nc2[c][c][c]c([c]2)C(=O)[O-])c([c]1)o;281.0684:[c]1[c][c]c([c]c1C(=O)[O-])N=C([C])c2[c][c]c([c][c])oc2=O 306.07718144391 CNP0053721 C18H12NO4- 147.0791:[C9H7NO+H]+H+;171.0484:[C11H8O2-H]+;190.0612:[C10H6NO3+H]+H+;199.9996:[C10H4NO4-2H]+;201.0103:[C10H4NO4-H]+;207.0686:[C14H10NO-H]+;208.0715:[C14H10NO]+;225.0798:[C14H10NO2]+H+;227.0577:[C13H8NO3]+H+;235.0638:[C15H9NO2]+;237.0448:[C14H8NO3-H]+;239.0597:[C14H8NO3]+H+;249.0422:[C15H9NO3-2H]+;253.0741:[C15H9NO3+H]+H+;254.0788:[C15H9NO3+2H]+H+;255.0922:[C15H10NO3+2H]+H+;257.0694:[C14H9NO4+H]+H+;261.0795:[C17H12NO2-H]+;262.0837:[C17H12NO2]+;263.0237:[C15H7NO4-2H]+;271.0838:[C15H10NO4+2H]+H+;279.0897:[C17H12NO3]+H+;280.0933:[C17H12NO3+H]+H+;281.0684:[C16H10NO4]+H+ UHFFFAOYSA FMCPKBLQQXQSEX 380.7895278486129 147.0791_10.0;171.0484_15.2;190.0612_8.7;199.9996_11.9;201.0103_15.2;207.0686_133.2;208.0715_20.8;225.0798_95.7;227.0577_20.2;235.0638_64.5;237.0448_9.8;239.0597_9.6;249.0422_8.3;253.0741_112.4;254.0788_12.9;255.0922_15.2;257.0694_14.6;261.0795_208.1;262.0837_13.9;263.0237_8.5;271.0838_10.2;279.0897_520.3;280.0933_43.7;281.0684_14.2 24 51 686 686_CNP0053721 0.6771487822807475 0.7373179929406507 InChI=1S/C15H14O7/c1-6(17)3-7-8(5-16)14(20)11-9(18)4-10(22-2)15(21)12(11)13(7)19/h3-4,8,16,19-20H,5H2,1-2H3 1920.0;808.0;2020.0;1056.0;1156.0;696.0;1044.0;796.0;1508.0;1320.0;1320.0;1156.0;1256.0;1539.0;1320.0;960.0;960.0;1508.0;960.0;796.0;696.0;708.0;1508.0 2 191.0375:C([C])([C]=C1[C]C(=C([C]=O)[C]=C1[O])[O])=O;199.9996:C([C])([C]=[C]C(=C1[C]C([C]=[C]C1=O)=O)[O])=O;201.0103:C([C])([C]=[C]C(=C1[C]C([C]=[C]C1=O)=O)[O])=O;205.018:[C]([C][O])C(=C1C([C]=[C]C(C1=[C][O])=O)=O)[O];207.0686:C([C])([C]=C1[C]([C])C(=C([C]=O)[C]=C1[O])[O])=O;208.0715:[C]([C])[C]=C1[C]([C][O])C(=C([C]=O)[C]=C1[O])[O];217.0528:C([C])([C]=C1[C]([C])C(=C(C([C])=O)[C]=C1[O])[O])=O;218.0096:[C]1[C]C(=C2C(C([C]=C(C2=O)O[C])=O)=C1[O])[O];219.033:[C]1[C]C(=C2C(C([C]=C(C2=O)O[C])=O)=C1[O])[O];225.0798:C1(=[C])[C]([C][O])C(=[C]C(=C1[O])C([C]O[C])=O)[O];235.0638:C([C])([C]=C1[C]([C][O])C(=C(C([C])=O)[C]=C1[O])[O])=O;237.0448:[C]([C][O])C(=C1C([C]=C(C(C1=[C][O])=O)O[C])=O)[O];239.0597:[C]([C][O])C(=C1C([C]=C(C(C1=[C][O])=O)O[C])=O)[O];249.0422:C1(=[C])[C]([C][O])C(=C2C([C]=C(C(C2=C1[O])=O)[O])=O)[O];253.0741:[C]([C]=C1[C]([C][O])C(=[C]C(=C1[O])C([C]O[C])=O)[O])=O;254.0788:C([C])([C]=C([C]([C][O])[C][O])C(=[C]C([C]O[C])=O)[O])=O;255.0157:C([C])([C]=C1[C]C(=C2C([C]=C(C(C2=[C]1)=O)O[C])=O)[O])=O;255.0922:C([C])([C]=C([C]([C][O])[C][O])C(=[C]C([C]O[C])=O)[O])=O;261.0795:C([C])([C]=C1[C]([C])C(=[C]C(=C1[O])C(C(=[C])O[C])=O)[O])=O;262.0837:C([C])([C]=C1[C]([C])C(=[C]C(=C1[O])C(C(=[C])O[C])=O)[O])=O;279.0897:C([C])([C]=C1[C]([C][O])C(=[C]C(=C1[O])C(C(=[C])O[C])=O)[O])=O;280.0933:C([C])([C]=C1[C]([C][O])C(=[C]C(=C1[O])C(C(=[C])O[C])=O)[O])=O;281.0684:[C]([C]=C1[C]([C][O])C(=C([C]=O)C(=C1[O])C([C]O[C])=O)[O])=O 306.073952788 CNP0234286 C15H14O7 191.0375:[C10H7O4]+;199.9996:[C11H4O4]+;201.0103:[C11H4O4]+H+;205.018:[C10H6O5-H]+;207.0686:[C11H8O4+2H]+H+;208.0715:[C11H10O4+H]+H+;217.0528:[C12H9O4]+;218.0096:[C11H6O5]+;219.033:[C11H6O5]+H+;225.0798:[C11H10O5+2H]+H+;235.0638:[C12H11O5]+;237.0448:[C11H10O6-H]+;239.0597:[C11H10O6]+H+;249.0422:[C12H8O6]+H+;253.0741:[C12H10O6+2H]+H+;254.0788:[C12H13O6]+H+;255.0157:[C14H8O5-H]+;255.0922:[C12H13O6+H]+H+;261.0795:[C14H12O5]+H+;262.0837:[C14H12O5+H]+H+;279.0897:[C14H14O6]+H+;280.0933:[C14H14O6+H]+H+;281.0684:[C13H10O7+2H]+H+ UHFFFAOYSA OSLGKBBUHOCEMY 380.3215546413701 191.0375_14.6;199.9996_11.9;201.0103_15.2;205.018_10.4;207.0686_133.2;208.0715_20.8;217.0528_58.3;218.0096_13.3;219.033_11.0;225.0798_95.7;235.0638_64.5;237.0448_9.8;239.0597_9.6;249.0422_8.3;253.0741_112.4;254.0788_12.9;255.0157_16.9;255.0922_15.2;261.0795_208.1;262.0837_13.9;279.0897_520.3;280.0933_43.7;281.0684_14.2 23 51 686 686_CNP0234286 0.7244120359265828 0.7352067696659829 InChI=1S/C15H14O7/c1-6(17)8(5-16)7-3-9(18)12-10(19)4-11(22-2)15(21)13(12)14(7)20/h3-4,8,16,19,21H,5H2,1-2H3 2184.0;808.0;2284.0;1056.0;1156.0;696.0;1044.0;796.0;1508.0;808.0;708.0;708.0;2067.0;2167.0;1584.0;448.0;348.0;1508.0;896.0;1672.0;2284.0;708.0;1508.0 2 191.0375:[C](=[C])C(c1[c]c([c]c(c1[O])O[C])[O])=O;199.9996:[C]1=[C]C(c2[c][c]c(c(c2C1=O)[O])O[C])=O;201.0103:[C]1=[C]C(c2[c][c]c(c(c2C1=O)[O])O[C])=O;205.018:[C]1=[C]C(c2c([c]c(c(c2C1=O)[O])[O])[O])=O;207.0686:[C]([C])[C]([C][O])C1=[C]C(c([c][O])[c]C1=O)=O;208.0715:[C]([C])[C]([C][O])C1=[C]C(c([c][O])[c]C1=O)=O;217.0528:C([C])([C]([C])C1=[C]C(c(c([c])[O])[c]C1=O)=O)=O;218.0096:[C]1=[C]C(c2c([c]c(c(c2C1=O)[O])O[C])[O])=O;219.033:[C]1=[C]C(c2c([c]c(c(c2C1=O)[O])O[C])[O])=O;225.0798:[C]([C][O])[C]C(c1[c]c([c]c(c1[O])O[C])[O])=O;235.0638:C1(=[C]C(c2c([c]c(c(c2C1=O)[O])O[C])[O])=O)[C];237.0448:C1(=[C]C(c([c][O])c(C1=O)[c][O])=O)[C]([C][O])[C]=O;239.0597:C([C])([C]([C][O])[C]C(c(c([C]=O)[c][O])[c][O])=O)=O;249.0422:C1(=[C]C(c2c([c]c(c(c2C1=O)[O])[O])[O])=O)[C][C][O];253.0741:[C]([C][O])([C]=O)[C]C(c1[c]c([c]c(c1[O])O[C])[O])=O;254.0788:C([C])([C]([C][O])[C]C([c]c(c([c][c][O])O[C])[O])=O)=O;255.0157:C([C])([C]C1=[C]C(c2[c][c]c(c(c2C1=O)[O])O[C])=O)=O;255.0922:C([C])([C]([C][O])[C]C([c]c(c([c][c][O])O[C])[O])=O)=O;261.0795:C([C])([C]([C])C(=[C])C(c1[c]c([c]c(c1[O])O[C])[O])=O)=O;262.0837:C([C])([C]([C])C(=[C])C(c1[c]c([c]c(c1[O])O[C])[O])=O)=O;279.0897:C([C])([C]([C][O])C(=[C])C(c1[c]c([c]c(c1[O])O[C])[O])=O)=O;280.0933:C([C])([C]([C][O])C(=[C])C(c1[c]c([c]c(c1[O])O[C])[O])=O)=O;281.0684:[C]([C][O])([C]=O)[C]C(c1c([C]=O)c([c]c(c1[O])O[C])[O])=O 306.073952788 CNP0137510 C15H14O7 191.0375:[C10H7O4]+;199.9996:[C11H5O4-H]+;201.0103:[C11H5O4]+;205.018:[C10H4O5]+H+;207.0686:[C11H9O4+H]+H+;208.0715:[C11H9O4+2H]+H+;217.0528:[C12H8O4]+H+;218.0096:[C11H7O5-H]+;219.033:[C11H7O5]+;225.0798:[C11H10O5+2H]+H+;235.0638:[C12H8O5+2H]+H+;237.0448:[C11H7O6+H]+H+;239.0597:[C11H9O6+H]+H+;249.0422:[C12H8O6]+H+;253.0741:[C12H10O6+2H]+H+;254.0788:[C12H13O6]+H+;255.0157:[C14H8O5-H]+;255.0922:[C12H13O6+H]+H+;261.0795:[C14H12O5]+H+;262.0837:[C14H12O5+H]+H+;279.0897:[C14H14O6]+H+;280.0933:[C14H14O6+H]+H+;281.0684:[C13H10O7+2H]+H+ UHFFFAOYSA FRMFORADSNGXNE 379.2325486416463 191.0375_14.6;199.9996_11.9;201.0103_15.2;205.018_10.4;207.0686_133.2;208.0715_20.8;217.0528_58.3;218.0096_13.3;219.033_11.0;225.0798_95.7;235.0638_64.5;237.0448_9.8;239.0597_9.6;249.0422_8.3;253.0741_112.4;254.0788_12.9;255.0157_16.9;255.0922_15.2;261.0795_208.1;262.0837_13.9;279.0897_520.3;280.0933_43.7;281.0684_14.2 23 51 686 686_CNP0137510 0.6906062219911594 0.7310883693458943 InChI=1S/C15H14O7/c1-15(20)4-6-7(5-22-15)13(18)10-8(16)3-9(21-2)14(19)11(10)12(6)17/h3,17-18,20H,4-5H2,1-2H3 1920.0;820.0;2020.0;1056.0;1156.0;696.0;1392.0;796.0;1056.0;1508.0;1056.0;1156.0;1256.0;1516.0;1256.0;696.0;696.0;1920.0;960.0;1144.0;1920.0;708.0;1508.0 2 191.0375:[c]1[c]c(c([c]c1[O])C(C(=[C])O[C])=O)[O];199.9996:[c]1[c][c]c2c(C([C]=C(C2=O)O[C])=O)c1[O];201.0103:[c]1[c][c]c2c(C([C]=C(C2=O)O[C])=O)c1[O];205.018:[c]1[c]c(c2c(C([C]=C(C2=O)[O])=O)c1[O])[O];207.0686:c12[C]C([C])([O])O[C]c1c(c([C]=O)[c][c]2)[O];208.0715:c1([C][C]([C])[O])c([C])c(c([C]=O)[c]c1[O])[O];217.0528:c1([C])[c]c(c2C([C]=C(C(c2[c]1)=O)O[C])=O)[O];218.0096:[c]1[c]c(c2c(C([C]=C(C2=O)O[C])=O)c1[O])[O];219.033:[c]1[c]c(c2c(C([C]=C(C2=O)O[C])=O)c1[O])[O];225.0798:[c]([C]OC([C])([C])[O])c([c]C([C]=[C]O[C])=O)[O];235.0638:c12[C]C([C])([O])O[C]c1c(c(C([C])=O)[c]c2[O])[O];237.0448:c12[C][C]([O])O[C]c1c(c([C]=O)c(c2[O])[C]=O)[O];239.0597:[c]([C]O[C]([C])[O])c([c]C([C]=C([C]=O)O[C])=O)[O];249.0422:c1([C][O])[c]c(c2c(C([C]=C(C2=O)O[C])=O)c1[O])[O];253.0741:c12[C][C]([O])O[C]c1c([c]c(c2[O])C([C]O[C])=O)[O];254.0788:[c]([C]OC([C])([C])[O])c([c]C([C]=C([C]=O)O[C])=O)[O];255.0157:c12[C]C([C])([O])O[C]c1c(c3C([C]=[C]C(c3[c]2)=O)=O)[O];255.0922:[c]([C]OC([C])([C])[O])c([c]C([C]=C([C]=O)O[C])=O)[O];261.0795:c12[C]C([C])([O])O[C]c1c([c]c([c]2)C(C(=[C])O[C])=O)[O];262.0837:c12[C]C([C])([O])O[C]c1c([c]c([c]2)C(C(=[C])O[C])=O)[O];279.0897:c12[C]C([C])([O])O[C]c1c([c]c(c2[O])C(C(=[C])O[C])=O)[O];280.0933:c12[C]C([C])([O])O[C]c1c([c]c(c2[O])C(C(=[C])O[C])=O)[O];281.0684:c12[C][C]([O])O[C]c1c(c([C]=O)c(c2[O])C([C]O[C])=O)[O] 306.073952788 CNP0298955 C15H14O7 191.0375:[C10H6O4]+H+;199.9996:[C11H4O4]+;201.0103:[C11H4O4]+H+;205.018:[C10H3O5+H]+H+;207.0686:[C11H8O4+2H]+H+;208.0715:[C11H10O4+H]+H+;217.0528:[C12H6O4+2H]+H+;218.0096:[C11H6O5]+;219.033:[C11H6O5]+H+;225.0798:[C11H13O5]+;235.0638:[C12H11O5]+;237.0448:[C11H7O6+H]+H+;239.0597:[C11H11O6]+;249.0422:[C12H8O6]+H+;253.0741:[C12H10O6+2H]+H+;254.0788:[C12H13O6]+H+;255.0157:[C14H8O5-H]+;255.0922:[C12H13O6+H]+H+;261.0795:[C14H12O5]+H+;262.0837:[C14H12O5+H]+H+;279.0897:[C14H14O6]+H+;280.0933:[C14H14O6+H]+H+;281.0684:[C13H10O7+2H]+H+ UHFFFAOYSA FKJXMYJPOKQPSS 377.1082055124021 191.0375_14.6;199.9996_11.9;201.0103_15.2;205.018_10.4;207.0686_133.2;208.0715_20.8;217.0528_58.3;218.0096_13.3;219.033_11.0;225.0798_95.7;235.0638_64.5;237.0448_9.8;239.0597_9.6;249.0422_8.3;253.0741_112.4;254.0788_12.9;255.0157_16.9;255.0922_15.2;261.0795_208.1;262.0837_13.9;279.0897_520.3;280.0933_43.7;281.0684_14.2 23 51 686 686_CNP0298955 0.6805321641036411 0.7275867299409208 InChI=1S/C18H13NO4/c20-17(21)9-8-12-4-3-5-13(10-12)19-15-11-18(22)23-16-7-2-1-6-14(15)16/h1-11,19H,(H,20,21)/p-1 1784.0;765.0;2132.0;2284.0;448.0;348.0;1256.0;708.0;808.0;1224.0;1156.0;1056.0;1224.0;1932.0;448.0;1684.0;1584.0;1784.0;1684.0 2 147.0791:[c]1[c][c]c([c]c1[C]=[C][C]=O)[N];190.0612:[c]1[c][c]c(c([c])[N]c2[c][c][c][c][c]2)[c][c]1;207.0686:[c]1[c][c]c(c([c])[N]c2[c][c][c][c][c]2)c([c]1)o;208.0715:[c]1[c][c]c(c([c])[N]c2[c][c][c][c][c]2)c([c]1)o;225.0798:[c]1[c][c]c2c([c]c(=O)oc2[c]1)[N]c([c][c][c])[c];227.0577:[c]1[c][c]c([c]c1[C]=[C]C(=O)[O-])[N]c([c])[c][c]o;235.0638:[c]1[c][c]c2c([c]c(=O)oc2[c]1)[N]c3[c][c][c][c][c]3;237.0448:[c]1[c][c]c([c]c1[C]=[C][C]=O)[N]c2[c]c(=O)o[c][c]2;239.0597:[c]1[c][c]c([c]c1[C]=[C][C]=O)[N]c2[c]c(=O)o[c][c]2;249.0422:[c]1[c][c]c([c]c1[C]=[C][C]=O)[N]c2[c]c(=O)o[c]c2[c];253.0741:[c]1[c][c]c([c]c1[C]=[C][C]=O)[N]c2[c]c(=O)o[c]c2[c];254.0788:[c]1[c][c]c([c]c1[C]=[C][C]=O)[N]c2[c]c(=O)o[c]c2[c];255.0922:[c]1[c][c]c([c]c1[C]=[C]C(=O)[O-])[N]c([c])[c]c([c][c])o;257.0694:[c]1[c][c]c([c]c1[C]=[C]C(=O)[O-])[N][c][c]c(=O)o[c][c];261.0795:[c]1[c][c]c2c([c]c(=O)oc2[c]1)[N]c3[c][c][c]c([C]=[C])[c]3;262.0837:[c]1[c][c]c2c([c]c(=O)oc2[c]1)[N]c3[c][c][c]c([C]=[C])[c]3;279.0897:[c]1[c][c]c(c([c])[N]c2[c][c][c]c([C]=[C]C(=O)[O-])[c]2)c([c]1)o;280.0933:[c]1[c][c]c(c([c])[N]c2[c][c][c]c([C]=[C]C(=O)[O-])[c]2)c([c]1)o;281.0684:[c]1[c][c]c([c]c1[C]=[C]C(=O)[O-])[N]c2[c]c(=O)oc([c][c])[c]2 306.07718144391004 CNP0039317 C18H12NO4- 147.0791:[C9H7NO+H]+H+;190.0612:[C14H10N-2H]+;207.0686:[C14H10NO-H]+;208.0715:[C14H10NO]+;225.0798:[C14H10NO2]+H+;227.0577:[C13H8NO3]+H+;235.0638:[C15H10NO2-H]+;237.0448:[C14H8NO3-H]+;239.0597:[C14H8NO3]+H+;249.0422:[C15H9NO3-2H]+;253.0741:[C15H9NO3+H]+H+;254.0788:[C15H9NO3+2H]+H+;255.0922:[C15H10NO3+2H]+H+;257.0694:[C14H9NO4+H]+H+;261.0795:[C17H12NO2-H]+;262.0837:[C17H12NO2]+;279.0897:[C17H12NO3]+H+;280.0933:[C17H12NO3+H]+H+;281.0684:[C16H10NO4]+H+ UHFFFAOYSA ZWUJJKCQMSDQRB 375.301998482269 147.0791_10.0;190.0612_8.7;207.0686_133.2;208.0715_20.8;225.0798_95.7;227.0577_20.2;235.0638_64.5;237.0448_9.8;239.0597_9.6;249.0422_8.3;253.0741_112.4;254.0788_12.9;255.0922_15.2;257.0694_14.6;261.0795_208.1;262.0837_13.9;279.0897_520.3;280.0933_43.7;281.0684_14.2 19 51 686 686_CNP0039317 0.6696986342479652 0.7244170235262994 InChI=1S/C15H14O7/c1-6(16)4-7-12(17)11-10(15(20)13(7)18)8(21-2)5-9(22-3)14(11)19/h5,18-19H,4H2,1-3H3 2384.0;820.0;1056.0;1156.0;696.0;1156.0;796.0;1772.0;1784.0;1684.0;1320.0;1308.0;1408.0;1320.0;708.0;808.0;2120.0;2384.0;1044.0;908.0;1060.0;348.0;1772.0 2 191.0375:c1([c]c([c]c(c1[C]=O)[C]=O)O[C])O[C];199.9996:C([C])([C]C=1C([c]c([c][c])C(C1[O])=O)=O)=O;201.0103:C([C])([C]C=1C([c]c([c][c])C(C1[O])=O)=O)=O;205.018:[c]1[c]c(c(c(c1C([C][O])=O)[C]=O)[O])O[C];207.0686:[C]([C])C(c1[c]c([c]c(c1[O])O[C])O[C])=O;208.0715:[C]([C])C(c1[c]c([c]c(c1[O])O[C])O[C])=O;217.0528:C([C])([C][C]C(c1[c][c][c]c(c1[O])O[C])=O)=O;218.0096:[c]1[c]c(c(c2c1C(C(=[C]C2=O)[O])=O)[O])O[C];219.033:[c]1[c]c(c(c2c1C(C(=[C]C2=O)[O])=O)[O])O[C];225.0798:C([C])([C]C(C(c([c][c]O[C])[c][O])=O)=[C][O])=O;227.0577:c([c]O[C])(c([C]=O)c([c]O[C])[O])C([C][O])=O;235.0638:[C]([C])=C(C(c1c([c]c(c([c]1)[O])O[C])O[C])=O)[O];237.0448:c1([c]c(c(c2c1C(C(=[C]C2=O)[O])=O)[O])O[C])[O];239.0597:c1([c]c(c(c(c1C([C][O])=O)[C]=O)[O])O[C])O[C];249.0422:c1([c]c(c(c2c1C(C(=[C]C2=O)[O])=O)[O])O[C])O[C];253.0741:C=1([C])C(c(c([c]O[C])C(C1[O])=O)c([c]O[C])[O])=O;254.0788:C([C])([C]C(C([c]c(c([c])O[C])[O])=O)=C([C]=O)[O])=O;255.0157:C([C])([C]C=1C(c2c([c][c]c(c2[O])O[C])C([C]1)=O)=O)=O;261.0795:C([C])([C][C]=[C]C(c1c([c]c(c([c]1)[O])O[C])O[C])=O)=O;262.0837:C([C])([C][C]=[C]C(c1c([c]c(c([c]1)[O])O[C])O[C])=O)=O;279.0897:C([C])([C][C]=C(C(c1c([c]c(c([c]1)[O])O[C])O[C])=O)[O])=O;280.0933:C([C])([C][C]=C(C(c1c([c]c(c([c]1)[O])O[C])O[C])=O)[O])=O;281.0684:[C]([C]C=1C(c(c([c]O[C])C(C1[O])=O)c([c]O[C])[O])=O)=O 306.073952788 CNP0137736 C15H14O7 191.0375:[C10H5O4+H]+H+;199.9996:[C11H6O4-2H]+;201.0103:[C11H6O4-H]+;205.018:[C10H5O5]+;207.0686:[C11H10O4]+H+;208.0715:[C11H10O4+H]+H+;217.0528:[C12H9O4]+;218.0096:[C11H5O5]+H+;219.033:[C11H5O5+H]+H+;225.0798:[C11H10O5+2H]+H+;227.0577:[C10H8O6+2H]+H+;235.0638:[C12H11O5]+;237.0448:[C11H6O6+2H]+H+;239.0597:[C11H9O6+H]+H+;249.0422:[C12H9O6]+;253.0741:[C12H10O6+2H]+H+;254.0788:[C12H11O6+2H]+H+;255.0157:[C14H8O5-H]+;261.0795:[C14H12O5]+H+;262.0837:[C14H12O5+H]+H+;279.0897:[C14H14O6]+H+;280.0933:[C14H14O6+H]+H+;281.0684:[C13H10O7+2H]+H+ UHFFFAOYSA JCQDHRNSRIBBOU 373.6670083112608 191.0375_14.6;199.9996_11.9;201.0103_15.2;205.018_10.4;207.0686_133.2;208.0715_20.8;217.0528_58.3;218.0096_13.3;219.033_11.0;225.0798_95.7;227.0577_20.2;235.0638_64.5;237.0448_9.8;239.0597_9.6;249.0422_8.3;253.0741_112.4;254.0788_12.9;255.0157_16.9;261.0795_208.1;262.0837_13.9;279.0897_520.3;280.0933_43.7;281.0684_14.2 23 51 686 686_CNP0137736 0.6835256231891191 0.7230133173366854 InChI=1S/C15H14O7/c1-6-3-10(17)14-13(19)11-8(4-7(20-2)5-9(11)16)12(18)15(14,21-6)22-14/h3-5,12-13,16,18-19H,1-2H3 1668.0;820.0;1768.0;1056.0;1156.0;1432.0;696.0;1068.0;796.0;1072.0;1784.0;1168.0;1268.0;1528.0;1068.0;1068.0;1628.0;1416.0;1268.0;808.0;708.0;808.0;1508.0 2 191.0375:[c]1[c]c2c(c([c]1)[O])[C]([C]3[C]([C]2[O])O3)[O];201.0103:C1([C])=[C]C(C23[C]([c]c([c])[C]C2(O1)O3)[O])=O;205.018:[c]1[c]c2c(c([c]1)[O])[C]([C]3C([C]2[O])([O])O3)[O];207.0686:c1([c]c2c([c][c]1)[C]([C]3[C]([C]2[O])O3)[O])O[C];208.0715:c1([c]c2c(c([c]1)[O])[C]([C][C][C]2[O])[O])O[C];218.0096:[c]1[c]c2c(c([c]1)[O])[C](C3([C]=O)[C]([C]2[O])O3)[O];219.033:[c]1[c]c2c(c([c]1)[O])[C](C3([C]=O)[C]([C]2[O])O3)[O];225.0798:c1([c]c2c(c([c]1)[O])[C]([C][C]([C]2[O])[O])[O])O[C];227.0577:c1([c]c(c(c([c]1)[O])[C][O])[C]([C]([O])[O])[O])O[C];235.0638:c1([c]c2c([c][c]1)[C](C3([C]=O)[C]([C]2[O])O3)[O])O[C];237.0448:c1([c]c2c(c([c]1)[O])[C]([C]3C([C]2[O])([O])O3)[O])O[C];239.0597:c1([c]c2c(c([c]1)[O])[C]([C]3C([C]2[O])([O])O3)[O])O[C];249.0422:c1([c]c2c(c([c]1)[O])[C](C3([C]=O)[C]([C]2[O])O3)[O])O[C];253.0741:c1([c]c2c(c([c]1)[O])[C]([C]3C([C]2[O])(O[C])O3)[O])O[C];254.0788:[C]([C])O[C]([C](c1[c]c([c]c(c1[C][O])[O])O[C])[O])[O];255.0157:C1([C])=[C]C(C23[C](c4c([c][c][c][c]4)[C](C2(O1)O3)[O])[O])=O;255.0922:[C]([C])O[C]([C](c1[c]c([c]c(c1[C][O])[O])O[C])[O])[O];261.0795:C([C])(=[C])OC12[C](c3[c]c([c][c]c3[C]([C]1O2)[O])O[C])[O];262.0837:C([C])(=[C])OC12[C](c3[c]c([c][c]c3[C]([C]1O2)[O])O[C])[O];263.0237:c1([c]c2c(c([c]1)[O])[C](C3(C([C])=O)C([C]2[O])([O])O3)[O])[O];279.0897:C([C])(=[C])OC12[C](c3[c]c([c]c(c3[C]([C]1O2)[O])[O])O[C])[O];280.0933:C([C])(=[C])OC12[C](c3[c]c([c]c(c3[C]([C]1O2)[O])[O])O[C])[O];281.0684:c1([c]c2c(c([c]1)[O])[C](C3(C([C])=O)C([C]2[O])([O])O3)[O])O[C] 306.073952788 CNP0339794 C15H14O7 191.0375:[C10H6O4]+H+;201.0103:[C11H7O4-2H]+;205.018:[C10H6O5-H]+;207.0686:[C11H8O4+2H]+H+;208.0715:[C11H10O4+H]+H+;218.0096:[C11H6O5]+;219.033:[C11H6O5]+H+;225.0798:[C11H10O5+2H]+H+;227.0577:[C10H10O6]+H+;235.0638:[C12H8O5+2H]+H+;237.0448:[C11H10O6-H]+;239.0597:[C11H10O6]+H+;249.0422:[C12H10O6-H]+;253.0741:[C12H10O6+2H]+H+;254.0788:[C12H13O6]+H+;255.0157:[C14H8O5-H]+;255.0922:[C12H13O6+H]+H+;261.0795:[C14H12O5]+H+;262.0837:[C14H12O5+H]+H+;263.0237:[C12H8O7-H]+;279.0897:[C14H14O6]+H+;280.0933:[C14H14O6+H]+H+;281.0684:[C13H11O7+H]+H+ UHFFFAOYSA MQQQPSKYLUIILH 372.9429520351287 191.0375_14.6;201.0103_15.2;205.018_10.4;207.0686_133.2;208.0715_20.8;218.0096_13.3;219.033_11.0;225.0798_95.7;227.0577_20.2;235.0638_64.5;237.0448_9.8;239.0597_9.6;249.0422_8.3;253.0741_112.4;254.0788_12.9;255.0157_16.9;255.0922_15.2;261.0795_208.1;262.0837_13.9;263.0237_8.5;279.0897_520.3;280.0933_43.7;281.0684_14.2 23 51 686 686_CNP0339794 0.6997857412684224 0.7186753770320602 InChI=1S/C15H14O7/c1-7-6-20-13(11(7)17)3-4-14-8(2)5-9(16)21-15(14,19)10(13)12(18)22-14/h5-6,10,19H,3-4H2,1-2H3 1868.0;808.0;1244.0;708.0;1044.0;696.0;1156.0;796.0;1060.0;1268.0;1256.0;1268.0;1528.0;1268.0;1168.0;1628.0;1416.0;1320.0;808.0;708.0;808.0;1060.0 2 164.9865:[C]1=[C]C(=O)OC2([C]C(=O)O[C]12)[O];191.0375:[C]([C])C12C([C])=[C]C(=O)O[C]2[C]C(=O)O1;201.0103:[C]1[C][C][C]2C(=O)OC13C([C])=[C]C(=O)O[C]23;205.018:[C]1[C]C2([C]3C(=O)O[C]1[C]3[O])C([C]=[C]O2)=O;207.0686:[C]1[C]C2([C]3C(=O)O[C]1[C]3)C(C([C])=[C]O2)=O;208.0715:[C]1[C][C][C]2C(=O)OC1(C([C])=[C][C]=O)[C]2[O];218.0096:[C]1[C][C]([C]2C(=O)OC13C([C])=[C]C(=O)O[C]23)[O];219.033:[C]1[C][C]([C]2C(=O)OC13C([C])=[C]C(=O)O[C]23)[O];225.0798:[C]1[C][C]([C]2C(=O)OC1(C([C])=[C][C]=O)[C]2[O])[O];227.0577:[C][C]C1([C](C(=O)[O])[C]([O])[O])C(C([C])=[C]O1)=O;235.0638:[C]1[C]C2([C]3C(=O)OC1([C][C])[C]3[O])C([C]=[C]O2)=O;237.0448:[C]1[C][C]([C]2C(=O)OC13C([C])=[C]C(=O)OC23[O])[O];239.0597:[C]1[C][C]([C]2C(=O)OC13C([C])=[C]C(=O)OC23[O])[O];249.0422:[C]1[C][C]([C]2C(=O)OC13C([C])=[C]C(=O)OC23[O])[C]=O;253.0741:[C]1[C][C]([C]2C(=O)OC13C([C])=[C]C(=O)OC23[O])O[C];254.0788:[C]1[C]C([C]C2(C1(C([C])=[C]C(=O)O2)[O])[O])([C]=O)O[C];261.0795:[C]1[C]C2([C]3C(=O)OC1(C([C])=[C])[C]3[O])C(C([C])=[C]O2)=O;262.0837:[C]1[C]C2([C]3C(=O)OC1(C([C])=[C])[C]3[O])C(C([C])=[C]O2)=O;263.0237:[C]1=[C]O[C]([C]2C(=O)O[C]3C([C])=[C]C(=O)OC23[O])C1=O;279.0897:[C]1[C][C]([C]2C(=O)OC13C([C])=[C]C(=O)OC23[O])O[C]=[C][C];280.0933:[C]1[C][C]([C]2C(=O)OC13C([C])=[C]C(=O)OC23[O])O[C]=[C][C];281.0684:[C]1[C]C([C]2C(=O)OC13C([C])=[C]C(=O)OC23[O])([C]=O)O[C] 306.073952788 CNP0077872 C15H14O7 164.9865:[C7H3O5-2H]+;191.0375:[C10H8O4-H]+;201.0103:[C11H7O4-2H]+;205.018:[C10H7O5-2H]+;207.0686:[C11H8O4+2H]+H+;208.0715:[C11H10O4+H]+H+;218.0096:[C11H8O5-2H]+;219.033:[C11H8O5-H]+;225.0798:[C11H10O5+2H]+H+;227.0577:[C10H10O6]+H+;235.0638:[C12H10O5]+H+;237.0448:[C11H10O6-H]+;239.0597:[C11H10O6]+H+;249.0422:[C12H10O6-H]+;253.0741:[C12H11O6+H]+H+;254.0788:[C12H11O6+2H]+H+;261.0795:[C14H14O5-H]+;262.0837:[C14H14O5]+;263.0237:[C12H7O7]+;279.0897:[C14H14O6]+H+;280.0933:[C14H14O6+H]+H+;281.0684:[C13H11O7+H]+H+ UHFFFAOYSA NXSJMBWUYLXNQM 370.7053663307347 164.9865_11.0;191.0375_14.6;201.0103_15.2;205.018_10.4;207.0686_133.2;208.0715_20.8;218.0096_13.3;219.033_11.0;225.0798_95.7;227.0577_20.2;235.0638_64.5;237.0448_9.8;239.0597_9.6;249.0422_8.3;253.0741_112.4;254.0788_12.9;261.0795_208.1;262.0837_13.9;263.0237_8.5;279.0897_520.3;280.0933_43.7;281.0684_14.2 22 51 686 686_CNP0077872 1.0 0.7102392444112112 InChI=1S/C15H14O7/c1-6(17)3-7-8(5-16)14(20)11-9(18)4-10(22-2)15(21)12(11)13(7)19/h4,16,18,21H,3,5H2,1-2H3 2284.0;808.0;2384.0;1056.0;1156.0;696.0;1320.0;796.0;1772.0;1520.0;1320.0;2067.0;2167.0;1320.0;696.0;796.0;1936.0;960.0;908.0;1060.0;348.0;1772.0 2 191.0375:[C]([C])C(c1c([c]c(c([c]1)[O])O[C])[O])=O;201.0103:C([C])([C][C]C(c1[c]c([c][c]c1[O])[O])=O)=O;205.018:[C]([C][O])C(c1c([c][c]c(c1[C]=O)[O])[O])=O;207.0686:[C]([C])[C]C1=C([C][O])C(c([c][O])[c]C1=O)=O;208.0715:[C]([C])[C]C1=C([C][O])C(c([c][O])[c]C1=O)=O;217.0528:C([C])([C][C]C(c1[c][c][c]c(c1[O])O[C])=O)=O;218.0096:[C]1=[C]C(c2c(c([c]c(c2[O])O[C])[O])C1=O)=O;219.033:[C]1=[C]C(c2c(c([c]c(c2[O])O[C])[O])C1=O)=O;225.0798:C([C])([C][C]C([c]c(c([c][c][O])O[C])[O])=O)=O;235.0638:C([C])([C][C]C(c1[c]c([c]c(c1[O])O[C])[O])=O)=O;237.0448:C1([C][O])=[C]C(c2c(c([c]c(c2[O])[O])[O])C1=O)=O;239.0597:[C]([C][O])C(c1c([c]c(c(c1[C]=O)[O])O[C])[O])=O;249.0422:C1([C][O])=[C]C(c2c(c([c]c(c2[O])O[C])[O])C1=O)=O;253.0741:C1([C])=C([C][O])C(c([c][O])c(C1=O)c([c]O[C])[O])=O;254.0788:C([C])([C]C(=C([C][O])[C]=O)C([c]c([c]O[C])[O])=O)=O;255.0157:C([C])([C]C1=[C]C(c2[c][c]c(c(c2C1=O)[O])O[C])=O)=O;255.0922:C([C])([C]C(=C([C][O])[C]=O)C([c]c([c]O[C])[O])=O)=O;261.0795:C([C])([C][C]=C([C])C(c1c([c]c(c([c]1)[O])O[C])[O])=O)=O;262.0837:C([C])([C][C]=C([C])C(c1c([c]c(c([c]1)[O])O[C])[O])=O)=O;279.0897:C([C])([C][C]=C([C][O])C(c1c([c]c(c([c]1)[O])O[C])[O])=O)=O;280.0933:C([C])([C][C]=C([C][O])C(c1c([c]c(c([c]1)[O])O[C])[O])=O)=O;281.0684:[C]([C]C1=C([C][O])C(c([c][O])c(C1=O)c([c]O[C])[O])=O)=O 306.073952788 CNP0239802 C15H14O7 191.0375:[C10H7O4]+;201.0103:[C11H7O4-2H]+;205.018:[C10H5O5]+;207.0686:[C11H9O4+H]+H+;208.0715:[C11H9O4+2H]+H+;217.0528:[C12H9O4]+;218.0096:[C11H5O5]+H+;219.033:[C11H5O5+H]+H+;225.0798:[C11H11O5+H]+H+;235.0638:[C12H11O5]+;237.0448:[C11H6O6+2H]+H+;239.0597:[C11H9O6+H]+H+;249.0422:[C12H9O6]+;253.0741:[C12H10O6+2H]+H+;254.0788:[C12H12O6+H]+H+;255.0157:[C14H8O5-H]+;255.0922:[C12H12O6+2H]+H+;261.0795:[C14H12O5]+H+;262.0837:[C14H12O5+H]+H+;279.0897:[C14H14O6]+H+;280.0933:[C14H14O6+H]+H+;281.0684:[C13H10O7+2H]+H+ UHFFFAOYSA ZVLOGHYXGQMJBP 366.3538611399746 191.0375_14.6;201.0103_15.2;205.018_10.4;207.0686_133.2;208.0715_20.8;217.0528_58.3;218.0096_13.3;219.033_11.0;225.0798_95.7;235.0638_64.5;237.0448_9.8;239.0597_9.6;249.0422_8.3;253.0741_112.4;254.0788_12.9;255.0157_16.9;255.0922_15.2;261.0795_208.1;262.0837_13.9;279.0897_520.3;280.0933_43.7;281.0684_14.2 22 51 686 686_CNP0239802 0.6802260163621627 0.7069234031102246 InChI=1S/C15H14O7/c1-15(20)4-6-7(5-22-15)13(18)10-8(16)3-9(21-2)14(19)11(10)12(6)17/h3,16,19-20H,4-5H2,1-2H3 2020.0;820.0;2184.0;1056.0;1156.0;696.0;1324.0;796.0;1056.0;1772.0;1056.0;1156.0;2044.0;2144.0;1256.0;696.0;696.0;1920.0;1224.0;1672.0;2284.0;708.0;1920.0 2 191.0375:C=12[C]C([C])([O])O[C]C1C([c][c]C2=O)=O;199.9996:[C]1=[C]C(c2c([c][c]c(c2[O])O[C])C1=O)=O;201.0103:[C]1=[C]C(c2c([c][c]c(c2[O])O[C])C1=O)=O;205.018:[C]1=[C]C(c2c(c([c]c(c2[O])[O])[O])C1=O)=O;207.0686:C1([C][C]([C])[O])=C([C])C(c([c][O])[c]C1=O)=O;208.0715:C1([C][C]([C])[O])=C([C])C(c([c][O])[c]C1=O)=O;217.0528:C1([C])=[C]C(c2[c][c]c(c(c2C1=O)[O])O[C])=O;218.0096:[C]1=[C]C(c2c(c([c]c(c2[O])O[C])[O])C1=O)=O;219.033:[C]1=[C]C(c2c(c([c]c(c2[O])O[C])[O])C1=O)=O;225.0798:[C]([C]OC([C])([C])[O])=[C]C([c]c([c]O[C])[O])=O;235.0638:C=12[C]C([C])([O])O[C]C1C(c(c([c])[O])[c]C2=O)=O;237.0448:C=12[C][C]([O])O[C]C1C(c([c][O])c(C2=O)[c][O])=O;239.0597:[C]([C]O[C]([C])[O])C([c]c([c]c([c][O])O[C])[O])=O;249.0422:C1([C][O])=[C]C(c2c(c([c]c(c2[O])O[C])[O])C1=O)=O;253.0741:C([C]OC([C])([C])[O])(=[C]C([c]c([c]O[C])[O])=O)[C]=O;254.0788:C([C]OC([C])([C])[O])(=[C]C([c]c([c]O[C])[O])=O)[C]=O;255.0157:C=12[C]C([C])([O])O[C]C1C(c3[c][c][c]c(c3C2=O)[O])=O;255.0922:[C]([C]OC([C])([C])[O])C([c]c([c]c([c][O])O[C])[O])=O;261.0795:[C]=1[C]C([C])([O])O[C]C1C(c2[c][c]c(c([c]2)[O])O[C])=O;262.0837:[C]=1[C]C([C])([O])O[C]C1C(c2[c][c]c(c([c]2)[O])O[C])=O;279.0897:[C]=1[C]C([C])([O])O[C]C1C(c2c([c]c(c([c]2)[O])O[C])[O])=O;280.0933:[C]=1[C]C([C])([O])O[C]C1C(c2c([c]c(c([c]2)[O])O[C])[O])=O;281.0684:C=12[C][C]([O])O[C]C1C(c([c][O])c(C2=O)c([c]O[C])[O])=O 306.073952788 CNP0227325 C15H14O7 191.0375:[C10H8O4-H]+;199.9996:[C11H4O4]+;201.0103:[C11H4O4]+H+;205.018:[C10H3O5+H]+H+;207.0686:[C11H9O4+H]+H+;208.0715:[C11H9O4+2H]+H+;217.0528:[C12H6O4+2H]+H+;218.0096:[C11H6O5]+;219.033:[C11H6O5]+H+;225.0798:[C11H12O5]+H+;235.0638:[C12H10O5]+H+;237.0448:[C11H7O6+H]+H+;239.0597:[C11H12O6-H]+;249.0422:[C12H8O6]+H+;253.0741:[C12H12O6]+H+;254.0788:[C12H12O6+H]+H+;255.0157:[C14H8O5-H]+;255.0922:[C12H14O6]+H+;261.0795:[C14H12O5]+H+;262.0837:[C14H12O5+H]+H+;279.0897:[C14H14O6]+H+;280.0933:[C14H14O6+H]+H+;281.0684:[C13H10O7+2H]+H+ UHFFFAOYSA YABASXUVOQODSH 364.6434920311106 191.0375_14.6;199.9996_11.9;201.0103_15.2;205.018_10.4;207.0686_133.2;208.0715_20.8;217.0528_58.3;218.0096_13.3;219.033_11.0;225.0798_95.7;235.0638_64.5;237.0448_9.8;239.0597_9.6;249.0422_8.3;253.0741_112.4;254.0788_12.9;255.0157_16.9;255.0922_15.2;261.0795_208.1;262.0837_13.9;279.0897_520.3;280.0933_43.7;281.0684_14.2 23 51 686 686_CNP0227325 0.6894325353037313 0.6764515872384789 InChI=1S/C15H14O7/c1-6(16)10-13(18)11-8(12(17)14(10)19)4-7(15(20)22-3)5-9(11)21-2/h4-5,17-19H,1-3H3 2548.0;820.0;2648.0;1303.0;1784.0;1572.0;1572.0;1324.0;1572.0;2167.0;1772.0;1784.0;1772.0;896.0;1772.0;808.0;1584.0;1584.0;2548.0;896.0;1584.0;1784.0;708.0;1324.0 2 189.0579:C([C])([c]c(c1[c][c][c][c]c1O[C])[O])=O;190.0612:C([C])([c]c(c1[c][c][c][c]c1O[C])[O])=O;191.0375:C([C])(c1c([c]c([c][c])c(c1[O])[O])[O])=O;201.0103:C([C])(c1c(c(c([c])c(c1[O])[O])[c][c])[O])=O;205.018:c1([c])c([c]O[C])c(c([C]=O)c(c1[O])[O])[O];207.0686:[c]1[c]c2c(c([c]1)O[C])c([c]c(c2[O])[O])[O];208.0715:c1([c][c]c(c([c]1)O[C])c([c])[O])C(=O)O[C];217.0528:C([C])(c1c(c2c([c][c][c][c]2)c(c1[O])[O])[O])=O;218.0096:C([C])(c1c([c]c([c][c][C]=O)c(c1[O])[O])[O])=O;219.033:C([C])(c1c([c]c([c][c][C]=O)c(c1[O])[O])[O])=O;225.0798:C([C])([c]c([c]c([c][c]C(=O)O[C])O[C])[O])=O;235.0638:[c]1[c]c2c(c([c]1)O[C])c(c([C]=O)c(c2[O])[O])[O];237.0448:c1([c]c(c(c([c]1)[O])[c][O])c([c][O])[O])C(=O)O[C];239.0597:c1([c]c(c(c([c]1)[O])[c][O])c([c][O])[O])C(=O)O[C];249.0422:c1([c]c2c(c([c]1)[O])c([c]c(c2[O])[O])[O])C(=O)O[C];253.0741:c1([c]c(c(c([c]1)O[C])[c][O])c([c][O])[O])C(=O)O[C];254.0788:C([C])(c(c([c]c([c][c]C(=O)O[C])O[C])[O])[c][O])=O;255.0157:C([C])(c1c(c2c([c]c([c][c]2)C(=O)O[C])[c]c1[O])[O])=O;255.0922:C([C])(c(c([c]c([c][c]C(=O)O[C])O[C])[O])[c][O])=O;261.0795:[C]([C])c1c(c2c([c]c([c][c]2)C(=O)O[C])c(c1[O])[O])[O];262.0837:C([C])(c([c]c1[c][c]c([c]c1O[C])C(=O)O[C])[c][O])=O;279.0897:C([C])(c(c(c1[c][c]c([c]c1O[C])C(=O)O[C])[O])[c][O])=O;280.0933:[C]([C])c1c(c([c]c(c1[O])[O])c([c][c]C(=O)O[C])O[C])[O];281.0684:[c]([c]c(c1[c]c(c(c([C]=O)c1[O])[O])[O])O[C])C(=O)O[C] 306.073952788 CNP0435447 C15H14O7 189.0579:[C11H9O3]+;190.0612:[C11H9O3]+H+;191.0375:[C10H7O4]+;201.0103:[C11H7O4-2H]+;205.018:[C10H7O5-2H]+;207.0686:[C11H8O4+2H]+H+;208.0715:[C11H9O4+2H]+H+;217.0528:[C12H7O4+H]+H+;218.0096:[C11H6O5]+;219.033:[C11H6O5]+H+;225.0798:[C11H11O5+H]+H+;235.0638:[C12H8O5+2H]+H+;237.0448:[C11H8O6]+H+;239.0597:[C11H8O6+2H]+H+;249.0422:[C12H8O6]+H+;253.0741:[C12H11O6+H]+H+;254.0788:[C12H12O6+H]+H+;255.0157:[C14H8O5-H]+;255.0922:[C12H12O6+2H]+H+;261.0795:[C14H10O5+2H]+H+;262.0837:[C14H11O5+2H]+H+;279.0897:[C14H13O6+H]+H+;280.0933:[C14H13O6+2H]+H+;281.0684:[C13H10O7+2H]+H+ UHFFFAOYSA WPIHLEIVCNKCGW 348.9255948740548 189.0579_197.7;190.0612_8.7;191.0375_14.6;201.0103_15.2;205.018_10.4;207.0686_133.2;208.0715_20.8;217.0528_58.3;218.0096_13.3;219.033_11.0;225.0798_95.7;235.0638_64.5;237.0448_9.8;239.0597_9.6;249.0422_8.3;253.0741_112.4;254.0788_12.9;255.0157_16.9;255.0922_15.2;261.0795_208.1;262.0837_13.9;279.0897_520.3;280.0933_43.7;281.0684_14.2 24 51 686 686_CNP0435447 0.6632011203218221 0.659275146672999 InChI=1S/C15H14O7/c16-7-1-2-8-11(5-7)22-15(14(21)12(8)19)6-3-9(17)13(20)10(18)4-6/h1-5,12,14-21H 2296.0;1156.0;1684.0;1784.0;2384.0;1584.0;1684.0;1324.0;1920.0;2144.0;1784.0;1224.0;1224.0;1324.0;1584.0;1784.0;1684.0;2144.0;2184.0;1224.0;1324.0;1224.0;2020.0;1324.0 2 189.0579:[c]1[c][c][c]c2c1[C]([C]([C]([c][c])O2)[O])[O];190.0612:[c]1[c][c][c]c2c1[C]([C]([C]([c][c])O2)[O])[O];191.0375:c1([c]c(c(c([c]1)[O])[O])[O])[C]O[c][c][c];199.0423:[c]1[c][c][c]c2c1[C]([C]([C](c([c])[c])O2)[O])[O];207.0686:[c]1[c]c([c]c2c1[C]([C]([C]([c][c])O2)[O])[O])[O];208.0715:[c]1[c]c([c]c2c1[C]([C]([C]([c][c])O2)[O])[O])[O];217.0528:[c]1[c][c][c]c2c1[C]([C]([C]([c][c][c][O])O2)[O])[O];218.0096:c1([c][c]c(c([c]1)[O])[O])[C]2[C]([C]([c][c]O2)[O])[O];219.033:c1([c][c]c(c([c]1)[O])[O])[C]2[C]([C]([c][c]O2)[O])[O];225.0798:c1([c]c(c(c([c]1)[O])[O])[O])[C][C]([C]([c][c])[O])[O];227.0577:c1([c]c(c(c([c]1)[O])[O])[O])[C]([C]([C][O])[O])O[c];235.0638:[c]1[c]c([c]c2c1[C]([C]([C]([c][c][c][O])O2)[O])[O])[O];237.0448:c1([c]c(c(c([c]1)[O])[O])[O])[C]2[C]([C]([c][c]O2)[O])[O];239.0597:c1([c]c(c(c([c]1)[O])[O])[O])[C]2[C]([C]([c][c]O2)[O])[O];249.0422:c1([c]c(c(c([c]1)[O])[O])[O])[C]([C][O])Oc([c][c][O])[c];253.0741:c1([c]c(c(c([c]1)[O])[O])[O])[C]2[C]([C](c([c])[c]O2)[O])[O];254.0788:[c]([c])[c][C]([C]([C]([c][c]c(c(c([c])[O])[O])[O])[O])[O])[O];255.0157:[c]1[c][c][c]c(c1[C][O])O[C]c2[c]c(c(c([c]2)[O])[O])[O];261.0795:[c]([c])c1c([c])O[C](c2[c][c]c(c([c]2)[O])[O])[C]([C]1[O])[O];262.0837:[c]([c])c1c([c])O[C](c2[c][c]c(c([c]2)[O])[O])[C]([C]1[O])[O];271.0838:c1([c]c(c(c([c]1)[O])[O])[O])[C]([C]([C][O])[O])O[c][c][c][O];279.0897:[c]([c])c1c([c])O[C](c2[c]c(c(c([c]2)[O])[O])[O])[C]([C]1[O])[O];280.0933:c1([c]c(c(c([c]1)[O])[O])[O])[C][C]([C](c([c])[c][c][c][O])[O])[O];281.0684:c1([c]c(c(c([c]1)[O])[O])[O])[C]2[C]([C]([c]c([c][c][O])O2)[O])[O] 306.073952788 CNP0187399 C15H14O7 189.0579:[C11H8O3]+H+;190.0612:[C11H8O3+H]+H+;191.0375:[C10H7O4]+;199.0423:[C12H9O3-2H]+;207.0686:[C11H10O4]+H+;208.0715:[C11H10O4+H]+H+;217.0528:[C12H9O4]+;218.0096:[C11H8O5-2H]+;219.033:[C11H8O5-H]+;225.0798:[C11H10O5+2H]+H+;227.0577:[C10H10O6]+H+;235.0638:[C12H11O5]+;237.0448:[C11H10O6-H]+;239.0597:[C11H10O6]+H+;249.0422:[C12H10O6-H]+;253.0741:[C12H11O6+H]+H+;254.0788:[C12H12O6+H]+H+;255.0157:[C14H8O5-H]+;261.0795:[C14H11O5+H]+H+;262.0837:[C14H11O5+2H]+H+;271.0838:[C12H12O7+2H]+H+;279.0897:[C14H13O6+H]+H+;280.0933:[C14H13O6+2H]+H+;281.0684:[C13H12O7]+H+ UHFFFAOYSA OIDNVHGBTSUBEW 340.06568552474613 189.0579_197.7;190.0612_8.7;191.0375_14.6;199.0423_52.0;207.0686_133.2;208.0715_20.8;217.0528_58.3;218.0096_13.3;219.033_11.0;225.0798_95.7;227.0577_20.2;235.0638_64.5;237.0448_9.8;239.0597_9.6;249.0422_8.3;253.0741_112.4;254.0788_12.9;255.0157_16.9;261.0795_208.1;262.0837_13.9;271.0838_10.2;279.0897_520.3;280.0933_43.7;281.0684_14.2 24 51 686 686_CNP0187399 0.6760125006933798 0.6492307809217578 InChI=1S/C13H14N4O3S/c18-10-7-20-11-9(6-19-12(10)11)17-13(14-15-16-17)21-8-4-2-1-3-5-8/h1-5,9-12,18H,6-7H2 777.0;2142.0;677.0;2242.0;1178.0;1278.0;1180.0;1394.0;1494.0;696.0;818.0;918.0;2246.0;1224.0;2142.0;2132.0;1190.0;808.0;2042.0;1718.0;1584.0;1784.0;1584.0;2042.0 2 97.9678:n1c(nnn1)[S];98.9748:n1c(nnn1)[S];182.9962:[C]1([C]O[C][C]1[O])n2c(nnn2)[S];189.0579:[C]1([C]O[C]2[C]([C]O[C]12)[O])n[c][S];190.0612:[C]1([C]O[C]2[C]([C]O[C]12)[O])n[c][S];191.0375:[c]1[c][c][c]c([c]1)Sc2nnnn2[C];199.0423:[C]1([C]O[C]2[C]([C]O[C]12)[O])n[c]S[c];205.018:[c]([c])c([c][c])Sc1nnnn1[C][C][O];217.0528:[C]1([C]O[C]2[C]([C]O[C]12)[O])n(c([n])[S])[n];219.033:[c]1[c][c][c]c([c]1)Sc2nnnn2[C][C][O];227.0577:[c]([c])Sc([n])n[C]1[C]O[C]2[C]([C]O[C]12)[O];235.0638:[c]1[c][c][c]c([c]1)S[c]n[C]2[C]O[C][C]2O[C];237.0448:[c]([c])Sc1nnnn1[C]2[C]O[C]3[C][C]O[C]23;239.0597:[c]([c])Sc1nnnn1[C]2[C]O[C]3[C][C]O[C]23;249.0422:[c]([c])[c]Sc1nnnn1[C]2[C]O[C]3[C][C]O[C]23;253.0741:[c]([c])c([c])Sc([n])n[C]1[C]O[C]2[C]([C]O[C]12)[O];254.0788:[c]([c])c([c])Sc([n])n[C]1[C]O[C]2[C]([C]O[C]12)[O];255.0922:[c]([c])c([c])Sc([n])n[C]1[C]O[C]2[C]([C]O[C]12)[O];261.0795:[c]1[c][c][c]c([c]1)Sc([n])n[C]2[C]O[C]3[C][C]O[C]23;262.0837:[c]1[c][c][c]c([c]1)Sc([n])n[C]2[C]O[C]3[C][C]O[C]23;279.0897:[c]1[c][c][c]c([c]1)Sc([n])n[C]2[C]O[C]3[C]([C]O[C]23)[O];280.0933:[c]1[c][c][c]c([c]1)Sc([n])n[C]2[C]O[C]3[C]([C]O[C]23)[O];281.0684:[c]([c])c([c])Sc1nnnn1[C]2[C]O[C]3[C]([C]O[C]23)[O];281.0969:[c]([c])c([c][c])Sc([n])n([C]1[C]O[C]2[C]([C]O[C]12)[O])[n] 306.078661308 CNP0041934 C13H14N4O3S 97.9678:[CN4S-2H]+;98.9748:[CN4S-H]+;182.9962:[C5H5N4O2S-2H]+;189.0579:[C7H9NO3S+H]+H+;190.0612:[C7H9NO3S+2H]+H+;191.0375:[C8H6N4S]+H+;199.0423:[C8H9NO3S]+;205.018:[C8H7N4OS-2H]+;217.0528:[C7H9N3O3S+H]+H+;219.033:[C9H8N4OS-H]+;227.0577:[C9H10N2O3S]+H+;235.0638:[C12H12NO2S]+H+;237.0448:[C9H8N4O2S]+H+;239.0597:[C9H8N4O2S+2H]+H+;249.0422:[C10H9N4O2S]+;253.0741:[C11H12N2O3S]+H+;254.0788:[C11H12N2O3S+H]+H+;255.0922:[C11H12N2O3S+2H]+H+;261.0795:[C13H12N2O2S]+H+;262.0837:[C13H12N2O2S+H]+H+;279.0897:[C13H14N2O3S]+H+;280.0933:[C13H14N2O3S+H]+H+;281.0684:[C11H12N4O3S]+H+;281.0969:[C12H13N3O3S+H]+H+ UHFFFAOYSA TWPQTWUKWDVMCF 334.88462547403054 97.9678_12.9;98.9748_11.9;182.9962_17.5;189.0579_197.7;190.0612_8.7;191.0375_14.6;199.0423_52.0;205.018_10.4;217.0528_58.3;219.033_11.0;227.0577_20.2;235.0638_64.5;237.0448_9.8;239.0597_9.6;249.0422_8.3;253.0741_112.4;254.0788_12.9;255.0922_15.2;261.0795_208.1;262.0837_13.9;279.0897_520.3;280.0933_43.7;281.0684_14.2;281.0969_9.8 24 51 686 686_CNP0041934 0.6418770849842941 0.6376295829317966 InChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/p-1 832.0;732.0;577.0;348.0;448.0;620.0;448.0;708.0;853.0;908.0;348.0;696.0;708.0;348.0;713.0;908.0;708.0;708.0 2 171.0484:[C]([C])(C(=N[C]C(=O)[O])[O])N=[C][O-];189.0579:[C]([C][C](C(=O)[O])[N])[C]=N[C][C][S];190.0612:[C]([C][C]C(=O)[O])C(=N[C][C][S])[O-];191.0375:[C]([C][S])(C(=N[C]C(=O)[O])[O])N=[C];205.018:[C]([C][S])(C(=N[C]C(=O)[O])[O])N=[C][O-];215.0759:[C]([C][C][N])C(=N[C]([C][S])C(=N[C])[O])[O-];217.0528:[C]([C])[C]=N[C]([C][S])C(=N[C]C(=O)[O])[O];219.033:[C]([C][S])(C(=N[C]C(=O)[O])[O])N=C([C])[O-];235.0638:[C]([C][C](C(=O)[O])[N])C(=N[C]([C][S])[C][O])[O-];239.0597:[C]([C][C](C(=O)[O])[N])C(=N[C]C(=N[C][C]=O)[O])[O-];243.0894:[C]([C][C](C(=O)[O])[N])[C]=N[C]C(=N[C]C(=O)[O])[O];244.0934:[C]([C][C](C(=O)[O])[N])[C]=N[C]C(=N[C]C(=O)[O])[O];254.0788:[C]([C][C](C(=O)[O])[N])C(=N[C]([C])C(=N[C][C]=O)[O])[O-];255.0922:[C]([C][C](C(=O)[O])[N])C(=N[C]([C])C(=N[C][C]=O)[O])[O-];257.0694:[C]([C][C]C(=O)[O])C(=N[C]([C])C(=N[C]C(=O)[O])[O])[O-];261.0795:[C]([C][C](C(=O)[O])[N])C(=N[C]([C][S])C(=N[C])[O])[O-];261.1009:[C]([C][C](C(=O)[O])[N])C(=N[C]C(=N[C]C(=O)[O])[O])[O-];262.0837:[C]([C][C](C(=O)[O])[N])C(=N[C]([C][S])C(=N[C])[O])[O-] 306.07652981191006 CNP0083313 C10H16N3O6S- 171.0484:[C6H7N2O4]+;189.0579:[C7H12N2O2S]+H+;190.0612:[C7H9NO3S+2H]+H+;191.0375:[C6H8N2O3S+2H]+H+;205.018:[C6H8N2O4S]+H+;215.0759:[C8H12N3O2S]+H+;217.0528:[C8H12N2O3S]+H+;219.033:[C7H10N2O4S]+H+;235.0638:[C8H13N2O4S+H]+H+;239.0597:[C9H11N3O5-2H]+;243.0894:[C9H13N3O5]+;244.0934:[C9H13N3O5]+H+;254.0788:[C10H14N3O5-2H]+;255.0922:[C10H14N3O5-H]+;257.0694:[C10H13N2O6]+;261.0795:[C9H14N3O4S]+H+;261.1009:[C9H13N3O6+H]+H+;262.0837:[C9H14N3O4S+H]+H+ UHFFFAOYSA RWSXRVCMGQZWBV 328.90052404494804 171.0484_15.2;189.0579_197.7;190.0612_8.7;191.0375_14.6;205.018_10.4;215.0759_10.2;217.0528_58.3;219.033_11.0;235.0638_64.5;239.0597_9.6;243.0894_228.9;244.0934_19.1;254.0788_12.9;255.0922_15.2;257.0694_14.6;261.0795_208.1;261.1009_35.4;262.0837_13.9 18 51 686 686_CNP0083313 0.6321443987056768 0.6359614970092796 InChI=1S/C12H18O7S/c13-11-6-5-9(8-12(14)15)10(11)4-2-1-3-7-19-20(16,17)18/h1-2,9-10H,3-8H2,(H,14,15)(H,16,17,18) 360.0;460.0;896.0;348.0;448.0;696.0;1044.0;796.0;1144.0;796.0;1144.0;1244.0;1044.0;796.0;696.0;796.0 2 97.9678:S([O])(=O)(=O)[O];98.9748:S([O])(=O)(=O)[O];147.0791:[C](=[C][C])[C][C]1[C]([C][C]C1=O)[C];191.0375:[C](=[C][C][C]OS([O])(=O)=O)[C][C][C];201.0103:[C](=[C][C][C]O[S](=O)=O)[C][C]C([C])=O;205.018:[C](=[C][C][C]OS([O])(=O)=O)[C][C][C]=O;207.0686:[C](=[C][C][C]OS([O])(=O)=O)[C][C][C][C];208.0715:[C](=[C][C][C]OS([O])(=O)=O)[C][C][C][C];217.0528:[C](=[C][C][C]O[S](=O)=O)[C][C]C([C][C])=O;219.033:[C](=[C][C][C]OS([O])(=O)=O)[C][C]C([C])=O;235.0638:[C](=[C][C][C]OS([O])(=O)=O)[C][C]C([C][C])=O;249.0422:[C](=[C][C][C]OS([O])(=O)=O)[C][C][C][C]C(=O)[O];261.0795:[C](=[C][C][C]OS([O])(=O)=O)[C][C]1[C]([C][C]C1=O)[C];262.0837:[C](=[C][C][C]OS([O])(=O)=O)[C][C]1[C]([C][C]C1=O)[C];279.0897:[C](=[C][C][C]OS([O])(=O)=O)[C][C][C]([C][C])[C]C(=O)[O];280.0933:[C](=[C][C][C]OS([O])(=O)=O)[C][C][C]([C][C])[C]C(=O)[O] 306.07732391599995 CNP0112447 C12H18O7S 97.9678:[HO4S]+H+;98.9748:[HO4S+H]+H+;147.0791:[C10H13O-2H]+;191.0375:[C7H11O4S]+;201.0103:[C8H10O4S-H]+;205.018:[C7H10O5S-H]+;207.0686:[C8H13O4S+H]+H+;208.0715:[C8H13O4S+2H]+H+;217.0528:[C9H12O4S]+H+;219.033:[C8H12O5S-H]+;235.0638:[C9H14O5S]+H+;249.0422:[C9H14O6S-H]+;261.0795:[C11H16O5S]+H+;262.0837:[C11H16O5S+H]+H+;279.0897:[C11H18O6S]+H+;280.0933:[C11H18O6S+H]+H+ UHFFFAOYSA MLUJBNROAVANKK 328.0400960648891 97.9678_12.9;98.9748_11.9;147.0791_10.0;191.0375_14.6;201.0103_15.2;205.018_10.4;207.0686_133.2;208.0715_20.8;217.0528_58.3;219.033_11.0;235.0638_64.5;249.0422_8.3;261.0795_208.1;262.0837_13.9;279.0897_520.3;280.0933_43.7 16 51 686 686_CNP0112447 0.660623639152755 0.6164255074763769 InChI=1S/C15H14O7/c1-2-21-15(20)13-4-3-9(22-13)7-12(19)14-10(17)5-8(16)6-11(14)18/h3-6,16-18H,2,7H2,1H3 2648.0;1684.0;1784.0;1684.0;1815.0;1915.0;1455.0;1324.0;2167.0;1224.0;1915.0;1684.0;1455.0;2067.0;808.0;1684.0;1584.0;448.0;1572.0;1772.0;1572.0;1324.0 2 189.0579:[c][c][c][C]C(c1c([c][c][c]c1[O])[O])=O;190.0612:[c][c][c][C]C(c1c([c][c][c]c1[O])[O])=O;191.0375:c1([c]c(c(c([c]1)[O])C([C][c][c])=O)[O])[O];201.0103:[c][c]c([C]C(c1c([c][c][c]c1[O])[O])=O)o;205.018:[c]1[c]c([C]C([c]c([c])[O])=O)oc1C(=O)[O];207.0686:[c][c][c][C]C(c1c([c]c([c]c1[O])[O])[O])=O;208.0715:[C]([C])OC(c1[c][c]c([C][C][c][c][O])o1)=O;217.0528:[c]1[c]c([C]C(c2c([c][c][c]c2[O])[O])=O)o[c]1;218.0096:[c]1[c]c([C]C(c(c([c])[O])[c][O])=O)oc1[C]=O;219.033:[c]1[c]c([C]C(c(c([c])[O])[c][O])=O)oc1[C]=O;235.0638:[c]1[c]c([C]C(c2c([c]c([c]c2[O])[O])[O])=O)o[c]1;237.0448:[c]1[c]c([C]C(c([c][O])[c][O])=O)oc1C(=O)O[C];239.0597:[c]1[c]c([C]C(c([c][O])[c][O])=O)oc1C(=O)O[C];249.0422:[c]1[c]c([C]C(c(c([c])[O])[c][O])=O)oc1C(=O)O[C];253.0741:[C]([C])OC(c1[c][c]c([C]C(c([c][O])[c][O])=O)o1)=O;254.0788:[C]([C])OC([c]o[c][C]C(c(c([c])[O])c([c])[O])=O)=O;261.0795:[C]([C])OC(c1[c][c]c([C]C(c([c][c])c([c])[O])=O)o1)=O;262.0837:[C]([C])OC(c1[c][c]c([C]C(c([c][c])c([c])[O])=O)o1)=O;263.0237:c1([c]c(c(c([c]1)[O])C([C][c]oc([c])C(=O)[O])=O)[O])[O];279.0897:[C]([C])OC(c1[c][c]c([C]C(c(c([c])[O])c([c])[O])=O)o1)=O;280.0933:[C]([C])OC(c([c])o[c][C][C]c1c([c]c([c]c1[O])[O])[O])=O;281.0684:[C]([C])OC([c]o[c][C]C(c1c([c]c([c]c1[O])[O])[O])=O)=O 306.073952788 CNP0141540 C15H14O7 189.0579:[C11H7O3+H]+H+;190.0612:[C11H7O3+2H]+H+;191.0375:[C10H8O4-H]+;201.0103:[C11H7O4-2H]+;205.018:[C10H6O5-H]+;207.0686:[C11H9O4+H]+H+;208.0715:[C11H10O4+H]+H+;217.0528:[C12H7O4+H]+H+;218.0096:[C11H7O5-H]+;219.033:[C11H7O5]+;235.0638:[C12H9O5+H]+H+;237.0448:[C11H8O6]+H+;239.0597:[C11H8O6+2H]+H+;249.0422:[C12H9O6]+;253.0741:[C12H11O6+H]+H+;254.0788:[C12H11O6+2H]+H+;261.0795:[C14H11O5+H]+H+;262.0837:[C14H11O5+2H]+H+;263.0237:[C12H8O7-H]+;279.0897:[C14H13O6+H]+H+;280.0933:[C14H13O6+2H]+H+;281.0684:[C13H12O7]+H+ UHFFFAOYSA QOHKWIVDBHXSJP 317.96308996745466 189.0579_197.7;190.0612_8.7;191.0375_14.6;201.0103_15.2;205.018_10.4;207.0686_133.2;208.0715_20.8;217.0528_58.3;218.0096_13.3;219.033_11.0;235.0638_64.5;237.0448_9.8;239.0597_9.6;249.0422_8.3;253.0741_112.4;254.0788_12.9;261.0795_208.1;262.0837_13.9;263.0237_8.5;279.0897_520.3;280.0933_43.7;281.0684_14.2 22 51 686 686_CNP0141540 0.6264017321500915 0.6102863280314663 InChI=1S/C15H14O7/c16-8-1-6-4-11(19)15(22-14(6)12(20)5-8)7-2-9(17)13(21)10(18)3-7/h1-3,5,11,15-21H,4H2 2284.0;1256.0;1684.0;1784.0;1584.0;1684.0;1324.0;2144.0;1784.0;2184.0;1224.0;1324.0;1584.0;2296.0;2020.0;1224.0;2184.0;2184.0;2284.0;1324.0 2 189.0579:c12[c][c][c]c(c1O[C]([c][c])[C]([C]2)[O])[O];190.0612:c12[c][c][c]c(c1O[C]([c][c])[C]([C]2)[O])[O];199.0423:c12[c][c][c]c(c1O[C](c([c])[c])[C]([C]2)[O])[O];207.0686:c12[c]c([c]c(c1O[C]([c][c])[C]([C]2)[O])[O])[O];208.0715:c12[c]c([c]c(c1O[C]([c][c])[C]([C]2)[O])[O])[O];217.0528:c12[c][c][c]c(c1O[C]([c][c][c][O])[C]([C]2)[O])[O];225.0798:[c]([c])[C][C]([C]([c][c]c(c(c([c])[O])[O])[O])[O])[O];227.0577:c1([c]c(c(c([c]1)[O])[O])[O])[C]([C][O])O[c][c][O];235.0638:c12[c]c([c]c(c1O[C]([c][c][c][O])[C]([C]2)[O])[O])[O];237.0448:c1([c]c(c(c([c]1)[O])[O])[O])[C]O[c]c([c][c][O])[O];239.0597:c1([c]c(c(c([c]1)[O])[O])[O])[C]([C][O])O[c]c([c])[O];249.0422:[c]([c]c(c(c([c])[O])[O])[O])[C]O[c]c([c]c([c])[O])[O];253.0741:[c]1[C][C]([C](c2[c]c(c(c([c]2)[O])[O])[O])Oc1[c][O])[O];254.0788:[c]([c]c(c(c([c])[O])[O])[O])[C]([C]([C])[O])O[c]c([c])[O];255.0157:c1([c][c][c]c(c1O[C]c2[c]c(c(c([c]2)[O])[O])[O])[O])[C];261.0795:c1([c])[C][C]([C](c2[c][c]c(c([c]2)[O])[O])Oc1c([c])[O])[O];262.0837:c1([c])[C][C]([C](c2[c][c]c(c([c]2)[O])[O])Oc1c([c])[O])[O];279.0897:c1([c])[C][C]([C](c2[c]c(c(c([c]2)[O])[O])[O])Oc1c([c])[O])[O];280.0933:[c]([C][C]([C]c1[c]c(c(c([c]1)[O])[O])[O])[O])[c]c([c][c][O])[O];281.0684:[c]([c]c(c(c([c])[O])[O])[O])[C]([C][O])O[c]c([c]c([c])[O])[O] 306.073952788 CNP0402889 C15H14O7 189.0579:[C11H8O3]+H+;190.0612:[C11H8O3+H]+H+;199.0423:[C12H9O3-2H]+;207.0686:[C11H10O4]+H+;208.0715:[C11H10O4+H]+H+;217.0528:[C12H9O4]+;225.0798:[C11H11O5+H]+H+;227.0577:[C10H9O6+H]+H+;235.0638:[C12H11O5]+;237.0448:[C11H9O6]+;239.0597:[C11H10O6]+H+;249.0422:[C12H10O6-H]+;253.0741:[C12H11O6+H]+H+;254.0788:[C12H12O6+H]+H+;255.0157:[C14H9O5-2H]+;261.0795:[C14H11O5+H]+H+;262.0837:[C14H11O5+2H]+H+;279.0897:[C14H13O6+H]+H+;280.0933:[C14H13O6+2H]+H+;281.0684:[C13H12O7]+H+ UHFFFAOYSA DZYNKLUGCOSVKS 314.79639351753 189.0579_197.7;190.0612_8.7;199.0423_52.0;207.0686_133.2;208.0715_20.8;217.0528_58.3;225.0798_95.7;227.0577_20.2;235.0638_64.5;237.0448_9.8;239.0597_9.6;249.0422_8.3;253.0741_112.4;254.0788_12.9;255.0157_16.9;261.0795_208.1;262.0837_13.9;279.0897_520.3;280.0933_43.7;281.0684_14.2 20 51 686 686_CNP0402889 0.6552504629330922 0.6085757230642419 InChI=1S/C15H14O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,13-21H 2284.0;1156.0;1684.0;1784.0;1920.0;2020.0;1324.0;1584.0;2144.0;1224.0;1784.0;2044.0;1584.0;2120.0;2020.0;2284.0;2548.0;1224.0;2548.0;2196.0;2020.0;1324.0 2 189.0579:[c][c]c([c])[C]Oc1[c]c([c]c([c]1)[O])[O];190.0612:[c][c]c([c])[C]Oc1[c]c([c]c([c]1)[O])[O];191.0375:[c]1[c]c(c2c([c]1)O[C]([c])[C]([C]2[O])[O])[O];207.0686:[c]([c])[C]1[C]([C](c2c([c][c][c]c2O1)[O])[O])[O];208.0715:[c]([c])[C][C]([C](c1c([c]c([c][c]1)[O])[O])[O])[O];217.0528:c([c])([c])[C]1[C]([C](c2c([c][c][c]c2O1)[O])[O])[O];218.0096:[c]([c]c([c][O])[O])[C]Oc1[c]c([c]c([c]1)[O])[O];219.033:[c]([c]c([c][O])[O])[C]Oc1[c]c([c]c([c]1)[O])[O];225.0798:c([c])([c]c(c([c])[O])[O])[C]([C]([C][O])[O])O[c][c];227.0577:[c]([c]c([c][O])[O])[C]1[C]([C](c([c][O])[c]O1)[O])[O];235.0638:c([c])([c])[C]1[C]([C](c2c([c]c([c]c2O1)[O])[O])[O])[O];237.0448:[c]([c]c(c([c])[O])[O])[C]1[C]([C](c([c][O])[c]O1)[O])[O];239.0597:c([c])([c]c(c([c])[O])[O])[C]([C]([C]([c][c][O])[O])[O])[O];249.0422:[c]([c]c([c][O])[O])[C]([C][O])Oc1[c]c([c]c([c]1)[O])[O];253.0741:[c]([c][c][O])[C]1[C]([C](c2c([c]c([c]c2O1)[O])[O])[O])[O];254.0788:c([c])([c]c(c([c])[O])[O])[C]([C]([C][O])[O])O[c][c][c][O];255.0157:[c]1[c]c([c]c(c1[O])[O])[C]Oc2[c][c][c]c(c2[C][O])[O];261.0795:[c]1[c]c([c]c([c]1)[O])[C]2[C]([C](c(c([c])[O])c([c])O2)[O])[O];262.0837:[c]1[c]c([c]c([c]1)[O])[C]2[C]([C](c(c([c])[O])c([c])O2)[O])[O];279.0897:[c]1[c]c([c]c(c1[O])[O])[C]2[C]([C](c(c([c])[O])c([c])O2)[O])[O];280.0933:[c]([c]c(c([c])[O])[O])[C][C]([C](c1c([c]c([c][c]1)[O])[O])[O])[O];281.0684:[c]([c]c([c][O])[O])[C]1[C]([C](c2c([c]c([c]c2O1)[O])[O])[O])[O] 306.073952788 CNP0295674 C15H14O7 189.0579:[C11H8O3]+H+;190.0612:[C11H8O3+H]+H+;191.0375:[C10H7O4]+;207.0686:[C11H8O4+2H]+H+;208.0715:[C11H10O4+H]+H+;217.0528:[C12H9O4]+;218.0096:[C11H8O5-2H]+;219.033:[C11H8O5-H]+;225.0798:[C11H11O5+H]+H+;227.0577:[C10H9O6+H]+H+;235.0638:[C12H11O5]+;237.0448:[C11H10O6-H]+;239.0597:[C11H11O6]+;249.0422:[C12H10O6-H]+;253.0741:[C12H11O6+H]+H+;254.0788:[C12H12O6+H]+H+;255.0157:[C14H8O5-H]+;261.0795:[C14H11O5+H]+H+;262.0837:[C14H11O5+2H]+H+;279.0897:[C14H13O6+H]+H+;280.0933:[C14H13O6+2H]+H+;281.0684:[C13H12O7]+H+ UHFFFAOYSA SBZWTSHAFILOTE 313.91403346835045 189.0579_197.7;190.0612_8.7;191.0375_14.6;207.0686_133.2;208.0715_20.8;217.0528_58.3;218.0096_13.3;219.033_11.0;225.0798_95.7;227.0577_20.2;235.0638_64.5;237.0448_9.8;239.0597_9.6;249.0422_8.3;253.0741_112.4;254.0788_12.9;255.0157_16.9;261.0795_208.1;262.0837_13.9;279.0897_520.3;280.0933_43.7;281.0684_14.2 22 51 686 686_CNP0295674 0.65395276224769 0.6041743207928434 InChI=1S/C15H14O7/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6/h1-4,12,15-21H,5H2 2284.0;1256.0;1684.0;1784.0;1584.0;1684.0;1324.0;2648.0;2144.0;1784.0;2184.0;1224.0;1324.0;1584.0;2284.0;1224.0;2284.0;2184.0;2284.0;1324.0 2 189.0579:[c]([c])[C]1[C]([C]c2c([c][c][c]c2O1)[O])[O];190.0612:[c]([c])[C]1[C]([C]c2c([c][c][c]c2O1)[O])[O];191.0375:c([c][c][O])([c][c][O])[C]1[C]([C][c][c]O1)[O];199.0423:c([c])([c])[C]1[C]([C]c2c([c][c][c]c2O1)[O])[O];207.0686:[c]([c])[C]1[C]([C]c2c([c]c([c]c2O1)[O])[O])[O];208.0715:[c]([c])[C]1[C]([C]c2c([c]c([c]c2O1)[O])[O])[O];217.0528:[c]([c][c][O])[C]1[C]([C]c2c([c][c][c]c2O1)[O])[O];225.0798:[c]([c]c(c(c([c])[O])[O])[O])[C]([C]([C])[O])O[c][c];235.0638:[c]([c][c][O])[C]1[C]([C]c2c([c]c([c]c2O1)[O])[O])[O];237.0448:[c]([c]c(c(c([c])[O])[O])[O])[C]([C][O])O[c][c][c][O];239.0597:[c]([c]c(c(c([c])[O])[O])[O])[C]([C][O])O[c][c][c][O];249.0422:[c]([c]c(c(c([c])[O])[O])[O])[C]O[c][c]c([c][c][O])[O];253.0741:c1([c]c(c(c([c]1)[O])[O])[O])[C]2[C]([C]c([c][O])[c]O2)[O];254.0788:[c]([c]c(c(c([c])[O])[O])[O])[C]([C]([C])[O])O[c][c][c][O];255.0157:c1([c]c(c(c([c]1)[O])[O])[O])[C]Oc2[c][c][c]c(c2[C])[O];261.0795:c1([c]c(c(c([c]1)[O])[O])[O])[C]2[C]([C]c([c][c])c([c])O2)[O];262.0837:c1([c]c(c(c([c]1)[O])[O])[O])[C]2[C]([C]c([c][c])c([c])O2)[O];279.0897:c1([c]c(c(c([c]1)[O])[O])[O])[C]2[C]([C]c(c([c])[O])c([c])O2)[O];280.0933:[c]([c]c(c([c][O])[O])[O])[C][C]([C]c1c([c]c([c][c]1)[O])[O])[O];281.0684:[c]([c]c(c(c([c])[O])[O])[O])[C]([C][O])O[c][c]c([c][c][O])[O] 306.073952788 CNP0162539 C15H14O7 189.0579:[C11H8O3]+H+;190.0612:[C11H8O3+H]+H+;191.0375:[C10H9O4-2H]+;199.0423:[C12H9O3-2H]+;207.0686:[C11H10O4]+H+;208.0715:[C11H10O4+H]+H+;217.0528:[C12H9O4]+;225.0798:[C11H11O5+H]+H+;235.0638:[C12H11O5]+;237.0448:[C11H10O6-H]+;239.0597:[C11H10O6]+H+;249.0422:[C12H10O6-H]+;253.0741:[C12H11O6+H]+H+;254.0788:[C12H12O6+H]+H+;255.0157:[C14H9O5-2H]+;261.0795:[C14H11O5+H]+H+;262.0837:[C14H11O5+2H]+H+;279.0897:[C14H13O6+H]+H+;280.0933:[C14H13O6+2H]+H+;281.0684:[C13H12O7]+H+ UHFFFAOYSA XMOCLSLCDHWDHP 311.6437129682578 189.0579_197.7;190.0612_8.7;191.0375_14.6;199.0423_52.0;207.0686_133.2;208.0715_20.8;217.0528_58.3;225.0798_95.7;235.0638_64.5;237.0448_9.8;239.0597_9.6;249.0422_8.3;253.0741_112.4;254.0788_12.9;255.0157_16.9;261.0795_208.1;262.0837_13.9;279.0897_520.3;280.0933_43.7;281.0684_14.2 20 51 686 686_CNP0162539 0.6512453448442369 0.6006773864108114 InChI=1S/C15H14O7/c16-6-1-9(17)7-3-13(21)15(22-14(7)2-6)8-4-11(19)12(20)5-10(8)18/h1-2,4-5,13,15-21H,3H2 1672.0;1256.0;2396.0;1684.0;1784.0;1584.0;1684.0;1324.0;2020.0;2144.0;2184.0;1224.0;1324.0;1584.0;2284.0;1224.0;2284.0;2184.0;2284.0;1324.0 2 189.0579:[c]1[c]c(c2[C][C]([C]([c][c])Oc2[c]1)[O])[O];190.0612:[c]1[c]c(c2[C][C]([C]([c][c])Oc2[c]1)[O])[O];191.0375:c1([c]c(c([C])c([c]1)O[C][c][c][O])[O])[O];207.0686:c1([c]c(c2[C][C]([C]([c][c])Oc2[c]1)[O])[O])[O];208.0715:c1([c]c(c2[C][C]([C]([c][c])Oc2[c]1)[O])[O])[O];217.0528:[c]1[C][C]([C](c2[c]c(c([c][c]2)[O])[O])Oc1[c])[O];225.0798:c1([c]c(c([c]c1[O])[O])[O])[C]([C]([C])[O])O[c][c];235.0638:[c]1[C][C]([C](c2[c]c(c([c]c2[O])[O])[O])Oc1[c])[O];237.0448:[c]([c][c]O[C]([c]c([c]c(c([c])[O])[O])[O])[C][O])[O];239.0597:[c]([c][c]O[C]([c]c([c]c(c([c])[O])[O])[O])[C][O])[O];249.0422:c([c][c][O])([c][c]O[C][c]c([c]c(c([c])[O])[O])[O])[O];253.0741:c1([C][C]([C](c2[c]c(c([c]c2[O])[O])[O])O[c]1)[O])[c][O];254.0788:[c]([c][c]O[C](c1[c]c(c([c]c1[O])[O])[O])[C]([C])[O])[O];255.0157:[c]1[c]c(c([C])c([c]1)O[C]c2[c]c(c([c]c2[O])[O])[O])[O];255.0922:[c]([C][C]([C](c1[c]c(c([c]c1[O])[O])[O])[O])[O])c([c])[O];261.0795:c1([C][C]([C](c2[c]c(c([c]c2[O])[O])[O])Oc1[c])[O])[c][c];262.0837:c1([C][C]([C](c2[c]c(c([c]c2[O])[O])[O])Oc1[c])[O])[c][c];279.0897:c1([C][C]([C](c2[c]c(c([c]c2[O])[O])[O])Oc1[c])[O])c([c])[O];280.0933:[c]([c][c]c([C][C]([C]c1[c]c(c([c]c1[O])[O])[O])[O])[c][O])[O];281.0684:c([c][c][O])([c][c]O[C]([c]c([c]c(c([c])[O])[O])[O])[C][O])[O] 306.073952788 CNP0131445 C15H14O7 189.0579:[C11H8O3]+H+;190.0612:[C11H8O3+H]+H+;191.0375:[C10H8O4-H]+;207.0686:[C11H10O4]+H+;208.0715:[C11H10O4+H]+H+;217.0528:[C12H9O4]+;225.0798:[C11H11O5+H]+H+;235.0638:[C12H11O5]+;237.0448:[C11H10O6-H]+;239.0597:[C11H10O6]+H+;249.0422:[C12H10O6-H]+;253.0741:[C12H11O6+H]+H+;254.0788:[C12H12O6+H]+H+;255.0157:[C14H9O5-2H]+;255.0922:[C12H12O6+2H]+H+;261.0795:[C14H11O5+H]+H+;262.0837:[C14H11O5+2H]+H+;279.0897:[C14H13O6+H]+H+;280.0933:[C14H13O6+2H]+H+;281.0684:[C13H12O7]+H+ UHFFFAOYSA UVDNRKMZMPBBTJ 309.8399328714925 189.0579_197.7;190.0612_8.7;191.0375_14.6;207.0686_133.2;208.0715_20.8;217.0528_58.3;225.0798_95.7;235.0638_64.5;237.0448_9.8;239.0597_9.6;249.0422_8.3;253.0741_112.4;254.0788_12.9;255.0157_16.9;255.0922_15.2;261.0795_208.1;262.0837_13.9;279.0897_520.3;280.0933_43.7;281.0684_14.2 20 51 686 686_CNP0131445 0.6498675029556987 0.5967568753481974 InChI=1S/C15H14O7/c16-8-3-1-6(5-10(8)18)14-13(21)11(19)7-2-4-9(17)12(20)15(7)22-14/h1-5,11,13-14,16-21H 2648.0;1156.0;1684.0;1784.0;1920.0;2020.0;1324.0;1584.0;2144.0;1224.0;1784.0;2044.0;1584.0;2120.0;2020.0;2296.0;1224.0;2284.0;2184.0;2020.0;1324.0 2 189.0579:[c][c]c([c])[C]Oc1[c][c][c]c(c1[O])[O];190.0612:[c][c]c([c])[C]Oc1[c][c][c]c(c1[O])[O];191.0375:[c]1[c]c2[C]([C]([C]([c])Oc2c([c]1)[O])[O])[O];207.0686:[c]1[c]c2[C]([C]([C]([c][c])Oc2c([c]1)[O])[O])[O];208.0715:[c]1[c]c([C]([C]([C][c][c])[O])[O])[c]c(c1[O])[O];217.0528:[c]1[c]c2[C]([C]([C](c([c])[c])Oc2c([c]1)[O])[O])[O];218.0096:[c]1[c][c]c(c(c1[O])[O])O[C][c][c]c([c][O])[O];219.033:[c]1[c][c]c(c(c1[O])[O])O[C][c][c]c([c][O])[O];225.0798:c([c])([c]c(c([c])[O])[O])[C]([C]([C]([c][c])[O])[O])[O];235.0638:[c]1[c]c2[C]([C]([C](c([c])[c])Oc2c(c1[O])[O])[O])[O];237.0448:c([c])([c]c(c([c])[O])[O])[C]([C][O])O[c]c([c][O])[O];239.0597:c([c])([c]c(c([c])[O])[O])[C]([C][O])O[c]c([c][O])[O];249.0422:[c]1[c][c]c(c(c1[O])[O])O[C]([c][c]c([c][O])[O])[C][O];253.0741:[c]1[c]c2[C]([C]([C]([c][c][c][O])Oc2c(c1[O])[O])[O])[O];254.0788:[c][c]c1[C]([C]([C]([c][c]c([c][O])[O])Oc1[c][O])[O])[O];255.0157:[c]1[c]c([c]c([c]1)[O])[C]Oc2c([c][c]c(c2[O])[O])[C][O];261.0795:[c][c]c([c][c][O])[C]1[C]([C](c2[c][c][c]c(c2O1)[O])[O])[O];262.0837:[c][c]c([c][c][O])[C]1[C]([C](c2[c][c][c]c(c2O1)[O])[O])[O];279.0897:[c][c]c([c][c][O])[C]1[C]([C](c2[c][c]c(c(c2O1)[O])[O])[O])[O];280.0933:[c]1[c]c([C]([C]([C][c][c]c(c([c])[O])[O])[O])[O])[c]c(c1[O])[O];281.0684:[c]1[c]c2[C]([C]([C]([c][c]c([c][O])[O])Oc2c(c1[O])[O])[O])[O] 306.073952788 CNP0144958 C15H14O7 189.0579:[C11H8O3]+H+;190.0612:[C11H8O3+H]+H+;191.0375:[C10H7O4]+;207.0686:[C11H8O4+2H]+H+;208.0715:[C11H10O4+H]+H+;217.0528:[C12H9O4]+;218.0096:[C11H8O5-2H]+;219.033:[C11H8O5-H]+;225.0798:[C11H11O5+H]+H+;235.0638:[C12H11O5]+;237.0448:[C11H10O6-H]+;239.0597:[C11H10O6]+H+;249.0422:[C12H10O6-H]+;253.0741:[C12H11O6+H]+H+;254.0788:[C12H11O6+2H]+H+;255.0157:[C14H8O5-H]+;261.0795:[C14H11O5+H]+H+;262.0837:[C14H11O5+2H]+H+;279.0897:[C14H13O6+H]+H+;280.0933:[C14H13O6+2H]+H+;281.0684:[C13H12O7]+H+ UHFFFAOYSA JEUXGAUBSWADEA 307.8176644925869 189.0579_197.7;190.0612_8.7;191.0375_14.6;207.0686_133.2;208.0715_20.8;217.0528_58.3;218.0096_13.3;219.033_11.0;225.0798_95.7;235.0638_64.5;237.0448_9.8;239.0597_9.6;249.0422_8.3;253.0741_112.4;254.0788_12.9;255.0157_16.9;261.0795_208.1;262.0837_13.9;279.0897_520.3;280.0933_43.7;281.0684_14.2 21 51 686 686_CNP0144958 0.6511553986901628 0.5644230315977282 InChI=1S/C15H14O7/c16-8-3-1-7(2-4-8)13(20)15(22)14(21)12-10(18)5-9(17)6-11(12)19/h1-6,13,15-20,22H 2648.0;1684.0;1784.0;1324.0;2648.0;2167.0;1224.0;1784.0;1784.0;2067.0;1584.0;1784.0;1684.0;2167.0;1324.0;1224.0;1324.0;1224.0;2648.0;1324.0 2 191.0375:[c][c]c([c])[C]([C](C([c]c([c])[O])=O)[O])[O];205.018:[c]1[c]c(c(c([c]1)[O])C([C]([C]([c])[O])[O])=O)[O];207.0686:[c]1[c]c([c][c][c]1)[C]([C](C([c][c][O])=O)[O])[O];208.0715:[c]1[c]c([c][c]c1[O])[C]([C]([C][c][c][O])[O])[O];217.0528:[c]1[c]c([c][c][c]1)[C]([C](C([c]c([c])[O])=O)[O])[O];218.0096:[c]([c])[C]([C](C(c1c([c][c][c]c1[O])[O])=O)[O])[O];219.033:[c]([c])[C]([C](C(c1c([c][c][c]c1[O])[O])=O)[O])[O];225.0798:[c]([c])[C]([C]([C]c1c([c]c([c]c1[O])[O])[O])[O])[O];227.0577:c1([c]c(c(c([c]1)[O])C([C]([C]([c])[O])[O])=O)[O])[O];235.0638:[c]1[c]c([c][c]c1[O])[C]([C](C([c]c([c])[O])=O)[O])[O];237.0448:[c]([c])[C]([C](C(c1c([c]c([c]c1[O])[O])[O])=O)[O])[O];239.0597:[c]([c])[C]([C](C(c1c([c]c([c]c1[O])[O])[O])=O)[O])[O];249.0422:[c]([c][c][C]([C](C(c(c([c])[O])[c][O])=O)[O])[O])c([c])[O];253.0741:c([c])([c])[C]([C](C(c1c([c]c([c]c1[O])[O])[O])=O)[O])[O];254.0788:[c]([c][c][C]([C](C(c(c([c])[O])[c][O])=O)[O])[O])c([c])[O];261.0795:[c][c]c([c][c])[C]([C](C(c1c([c][c][c]c1[O])[O])=O)[O])[O];262.0837:[c][c]c([c][c])[C]([C](C(c1c([c][c][c]c1[O])[O])=O)[O])[O];279.0897:[c][c]c([c][c])[C]([C](C(c1c([c]c([c]c1[O])[O])[O])=O)[O])[O];280.0933:[c]([c][c][C]([C]([C]c1c([c]c([c]c1[O])[O])[O])[O])[O])c([c])[O];281.0684:[c]([c][c][C]([C](C(c1c([c]c([c]c1[O])[O])[O])=O)[O])[O])[c][O] 306.073952788 CNP0409593 C15H14O7 191.0375:[C10H9O4-2H]+;205.018:[C10H7O5-2H]+;207.0686:[C11H8O4+2H]+H+;208.0715:[C11H10O4+H]+H+;217.0528:[C12H9O4]+;218.0096:[C11H8O5-2H]+;219.033:[C11H8O5-H]+;225.0798:[C11H10O5+2H]+H+;227.0577:[C10H9O6+H]+H+;235.0638:[C12H11O5]+;237.0448:[C11H10O6-H]+;239.0597:[C11H10O6]+H+;249.0422:[C12H11O6-2H]+;253.0741:[C12H11O6+H]+H+;254.0788:[C12H11O6+2H]+H+;261.0795:[C14H11O5+H]+H+;262.0837:[C14H11O5+2H]+H+;279.0897:[C14H13O6+H]+H+;280.0933:[C14H13O6+2H]+H+;281.0684:[C13H12O7]+H+ UHFFFAOYSA GELJVDAWQMZPLI 291.13930069237045 191.0375_14.6;205.018_10.4;207.0686_133.2;208.0715_20.8;217.0528_58.3;218.0096_13.3;219.033_11.0;225.0798_95.7;227.0577_20.2;235.0638_64.5;237.0448_9.8;239.0597_9.6;249.0422_8.3;253.0741_112.4;254.0788_12.9;261.0795_208.1;262.0837_13.9;279.0897_520.3;280.0933_43.7;281.0684_14.2 20 51 686 686_CNP0409593 0.6128605957314784 0.5545760576539395 InChI=1S/C15H14O7/c16-8-2-3-9(11(18)6-8)14(21)15(22)13(20)7-1-4-10(17)12(19)5-7/h1-6,13,15-20,22H 2648.0;1684.0;1784.0;1324.0;1584.0;2167.0;1224.0;1784.0;2067.0;1584.0;1784.0;1684.0;2167.0;2548.0;1224.0;1324.0;1224.0;2648.0;1324.0 2 191.0375:[c]1[c][c][c]c(c1C([C]([C]([c])[O])[O])=O)[O];207.0686:[c]1[c]c([c]c([c]1)[O])[C]([C](C([c][c])=O)[O])[O];208.0715:[c]1[c]c([c]c(c1[O])[O])[C]([C]([C][c][c])[O])[O];217.0528:[c]1[c][c][c]c(c1C([C]([C](c([c])[c])[O])[O])=O)[O];218.0096:[c]1[c]c([c]c([c]1)[O])[C]([C](C([c][c][O])=O)[O])[O];219.033:[c]1[c]c([c]c([c]1)[O])[C]([C](C([c][c][O])=O)[O])[O];225.0798:[c]1[c]c([c]c(c1[O])[O])[C]([C]([C][c][c][O])[O])[O];227.0577:[c]([c]c(c([c])[O])[O])[C]([C](C([c][c][O])=O)[O])[O];235.0638:[c]1[c]c([c]c(c1C([C]([C](c([c])[c])[O])[O])=O)[O])[O];237.0448:[c]1[c]c([c]c(c1[O])[O])[C]([C](C([c][c][O])=O)[O])[O];239.0597:[c]1[c]c([c]c(c1[O])[O])[C]([C](C([c][c][O])=O)[O])[O];249.0422:[c]([c])c([c][O])C([C]([C]([c][c]c(c([c])[O])[O])[O])[O])=O;253.0741:[c]1[c]c([c]c(c1[O])[O])[C]([C](C(c([c])[c][O])=O)[O])[O];254.0788:[c]([c])c([c][O])C([C]([C]([c][c]c(c([c])[O])[O])[O])[O])=O;261.0795:[c]([c])c(c([c])[O])C([C]([C](c1[c][c][c]c([c]1)[O])[O])[O])=O;262.0837:[c]([c])c(c([c])[O])C([C]([C](c1[c][c][c]c([c]1)[O])[O])[O])=O;279.0897:[c]([c])c(c([c])[O])C([C]([C](c1[c][c]c(c([c]1)[O])[O])[O])[O])=O;280.0933:[c]1[c]c([c]c(c1[O])[O])[C]([C]([C]c([c])c([c][c][O])[O])[O])[O];281.0684:[c]1[c]c([c]c(c1C([C]([C]([c][c]c([c][O])[O])[O])[O])=O)[O])[O] 306.073952788 CNP0132004 C15H14O7 191.0375:[C10H7O4]+;207.0686:[C11H8O4+2H]+H+;208.0715:[C11H10O4+H]+H+;217.0528:[C12H9O4]+;218.0096:[C11H8O5-2H]+;219.033:[C11H8O5-H]+;225.0798:[C11H10O5+2H]+H+;227.0577:[C10H9O6+H]+H+;235.0638:[C12H11O5]+;237.0448:[C11H10O6-H]+;239.0597:[C11H10O6]+H+;249.0422:[C12H11O6-2H]+;253.0741:[C12H11O6+H]+H+;254.0788:[C12H11O6+2H]+H+;261.0795:[C14H11O5+H]+H+;262.0837:[C14H11O5+2H]+H+;279.0897:[C14H13O6+H]+H+;280.0933:[C14H13O6+2H]+H+;281.0684:[C13H12O7]+H+ UHFFFAOYSA MAUSHAULMFNBKA 286.06005879854587 191.0375_14.6;207.0686_133.2;208.0715_20.8;217.0528_58.3;218.0096_13.3;219.033_11.0;225.0798_95.7;227.0577_20.2;235.0638_64.5;237.0448_9.8;239.0597_9.6;249.0422_8.3;253.0741_112.4;254.0788_12.9;261.0795_208.1;262.0837_13.9;279.0897_520.3;280.0933_43.7;281.0684_14.2 19 51 686 686_CNP0132004 0.6144327349303511 0.4596535845613007 InChI=1S/C13H14N4O3S/c1-9-7-8-14-13(15-9)17-21(19,20)12-5-3-11(4-6-12)16-10(2)18/h3-8H,1-2H3,(H,16,18)(H,14,15,17) 1731.0;1946.0;796.0;1673.0;696.0;1846.0;348.0;1946.0;1224.0;1325.0;1730.0;1630.0;1730.0;2650.0;1326.0;1531.0;1224.0;1848.0;1061.0;1947.0 2 164.9865:[c]1[c][c][c][c]c1S([N][c])(=O)=O;171.0484:[c]1[c]c([C])nc(n1)[N]S([c])=O;181.9911:[c]1[c]c([c][c]c1[S](=O)=O)N=[C][O];182.9962:[c]1[c]c([c][c]c1[S](=O)=O)N=[C][O];199.0423:[c]1[c]c([c][c]c1[S](=O)=O)N=C([C])[O];205.018:[c]1[c][c][c][c]c1S([N][c]n[c][c])(=O)=O;207.0061:[c]1[c][c][c][c]c1S([N]c(n[c])[n])(=O)=O;219.033:[c]1[c][c][c][c]c1S([N][c]nc([C])[c])(=O)=O;225.0798:[c]([c])c([c][c])S([N][c]nc([C])[c][c])(=O)=O;227.0577:[c]1[c]c([c][c]c1S([N][c])(=O)=O)N=C([C])[O];235.0638:[c]1[c][c][c][c]c1S([N][c]nc([C])[c][c])(=O)=O;237.0448:[c]([c])c([c][c])S([N]c1n[c][c]c([C])n1)(=O)=O;239.0597:[c]1[c]c([c][c]c1S([N]c([n])[n])=O)N=C([C])[O];249.0422:[c]1[c]c([c][c]c1S([N]c2n[c][c][c]n2)(=O)=O)[N];253.0741:[c]1[c]c([c][c]c1S([N]c(n[c])[n])=O)N=C([C])[O];263.0237:[c]1[c]c([c][c]c1S([N][c]n[c][c])(=O)=O)N=C([C])[O];279.0897:[c]([c][c]N=C([C])[O])c([c])S([N]c1n[c][c]c([C])n1)=O;280.0933:[c]([c][c]N=C([C])[O])c([c])S([N]c1n[c][c]c([C])n1)=O;281.0684:[c]([c][c]N=C([C])[O])[c]S([N]c1n[c][c]c([C])n1)(=O)=O;281.0969:[c]1[c]c([c][c]c1S([N][c]nc([C])[c])(=O)=O)N=C([C])[O] 306.078661308 CNP0348434 C13H14N4O3S 164.9865:[C7H5NO2S-2H]+;171.0484:[C6H6N3OS+2H]+H+;181.9911:[C7H5NO3S-H]+;182.9962:[C7H5NO3S]+;199.0423:[C8H8NO3S]+H+;205.018:[C9H7N2O2S-2H]+;207.0061:[C8H6N3O2S-H]+;219.033:[C10H9N2O2S-2H]+;225.0798:[C10H10N2O2S+2H]+H+;227.0577:[C9H9N2O3S+H]+H+;235.0638:[C11H10N2O2S]+H+;237.0448:[C10H10N3O2S]+H+;239.0597:[C9H9N4O2S+H]+H+;249.0422:[C10H7N4O2S+H]+H+;253.0741:[C10H10N4O2S+2H]+H+;263.0237:[C11H10N3O3S-H]+;279.0897:[C12H13N4O2S+H]+H+;280.0933:[C12H13N4O2S+2H]+H+;281.0684:[C11H12N4O3S]+H+;281.0969:[C12H13N3O3S+H]+H+ UHFFFAOYSA PHFJZKMLXDFUNB 237.09738206660572 164.9865_11.0;171.0484_15.2;181.9911_16.4;182.9962_17.5;199.0423_52.0;205.018_10.4;207.0061_11.4;219.033_11.0;225.0798_95.7;227.0577_20.2;235.0638_64.5;237.0448_9.8;239.0597_9.6;249.0422_8.3;253.0741_112.4;263.0237_8.5;279.0897_520.3;280.0933_43.7;281.0684_14.2;281.0969_9.8 20 51 686 686_CNP0348434 0.5514405838172701 1.0 InChI=1S/C18H29NO4/c1-11-5-3-6-17(2)9-13-14(15-18(11,17)23-15)12(16(21)22-13)10-19-7-4-8-20/h11-15,19-20H,3-10H2,1-2H3 348.0;1256.0;1201.0 2 161.0939:[C]1[C][C]C2([C])[C][C][C][C]3C2([C]1)O3;177.0537:[C]1([C])[C]2[C]([C][C]([C])[C]3[C]2O3)OC1=O;279.1917:[C]1[C][C]C2([C])[C][C]3[C]([C]([C][N][C])C(=O)O3)[C]4C2([C]1[C])O4 323.209658408 CNP0367408 C18H29NO4 161.0939:[C11H15O-2H]+;177.0537:[C10H11O3-2H]+;279.1917:[C16H24NO3]+H+ UHFFFAOYSA JTRRPZVFSRBZIV 49.65338461086158 161.0939_96.9;177.0537_68.9;279.1917_40.0 3 23 943 943_CNP0367408 1.0 0.8474651426776348 InChI=1S/C18H29NO4/c1-6-13(2)11-14(3)9-7-8-10-17(22)19-16(12-20)18(5,23)15(4)21/h7-11,13,16,20,23H,6,12H2,1-5H3,(H,19,22) 448.0;796.0;753.0 2 91.0546:[C]([C]=[C]C([C])=[C])=[C];161.0939:[C]([C]=[C]C([C])=[C][C]([C])[C])=[C][C]=O;279.1917:[C]([C])[C]([C])[C]=C([C])[C]=[C][C]=[C]C([N][C]([C][O])[C]([C])[O])=O 323.209658408 CNP0227846 C18H29NO4 91.0546:[C7H8-H]+;161.0939:[C11H14O-H]+;279.1917:[C16H26NO3-H]+ UHFFFAOYSA FFRMROQLCVKCCL 42.07951267367129 91.0546_50.9;161.0939_96.9;279.1917_40.0 3 23 943 943_CNP0227846 0.914271473561514 0.837161380659485 InChI=1S/C18H29NO4/c1-5-22-16-10-14(6-7-15(16)21-4)11-19-13-18(20)8-9-23-17(2,3)12-18/h6-7,10,19-20H,5,8-9,11-13H2,1-4H3 360.0;808.0 2 161.0939:[C]([C])Oc1[c]c([c][c][c]1)[C][N][C];279.1917:[c]1[c]c([c][c]c1O[C])[C][N][C]C2([C][C]OC([C])([C])[C]2)[O] 323.209658408 CNP0121492 C18H29NO4 161.0939:[C10H12NO-H]+;279.1917:[C16H24NO3]+H+ UHFFFAOYSA JKVULIFEVYXDTC 41.5678960152453 161.0939_96.9;279.1917_40.0 2 23 943 943_CNP0121492 0.9228100292763589 0.800346510221023 InChI=1S/C18H29NO4/c1-17-4-2-5-18(11-22-18)15(17)8-12-13(10-19-6-3-7-20)16(21)23-14(12)9-17/h12-15,19-20H,2-11H2,1H3 348.0;1256.0 2 161.0939:[C]1[C][C]C2([C]O2)[C]3[C][C][C][C][C]13;279.1917:[C]1[C][C]C2([C]O2)[C]3[C][C]4[C]([C][N][C])C(=O)O[C]4[C]C13[C] 323.209658408 CNP0182213 C18H29NO4 161.0939:[C11H15O-2H]+;279.1917:[C16H24NO3]+H+ UHFFFAOYSA SHTWMNOBENSPNY 39.73991309396531 161.0939_96.9;279.1917_40.0 2 23 943 943_CNP0182213 0.8917693615324148 0.7936731095221196 InChI=1S/C18H29NO4/c1-18(2)7-5-6-12-10-13(16(20)21)14(11-15(12)18)17(22)23-9-8-19(3)4/h13-14H,5-11H2,1-4H3,(H,20,21) 1156.0;1244.0;1156.0;1256.0 2 91.0546:[C]1[C][C][C]([C])[C]=[C]1;161.0939:[C]1[C][C]C([C])([C])[C]=C1[C][C][C]=O;177.0537:[C]([C])C=1[C][C]([C]([C][C]1)[C]=O)C(=O)[O];279.1917:[C]([C]N([C])[C])OC([C]1[C]C(=C([C])[C][C]1[C]=O)[C]([C])[C])=O 323.209658408 CNP0161491 C18H29NO4 91.0546:[C7H9-2H]+;161.0939:[C11H14O-H]+;177.0537:[C10H11O3-2H]+;279.1917:[C16H23NO3+H]+H+ UHFFFAOYSA SQDFUMNRZHDLGQ 39.40855616240027 91.0546_50.9;161.0939_96.9;177.0537_68.9;279.1917_40.0 4 23 943 943_CNP0161491 0.8874534315799939 0.7936731095221196 InChI=1S/C18H29NO4/c1-18(2)7-5-6-12-10-14(13(16(20)21)11-15(12)18)17(22)23-9-8-19(3)4/h13-14H,5-11H2,1-4H3,(H,20,21) 1156.0;1244.0;1156.0;1256.0 2 91.0546:[C]1[C][C][C]([C])[C]=[C]1;161.0939:[C]1[C][C]C([C])([C])C([C][C][C]=O)=[C]1;177.0537:[C]([C])C=1[C][C]([C]([C][C]1)C(=O)[O])[C]=O;279.1917:[C]([C]N([C])[C])OC([C]1[C]C([C])=C([C][C]1[C]=O)[C]([C])[C])=O 323.20965840800005 CNP0361829 C18H29NO4 91.0546:[C7H9-2H]+;161.0939:[C11H14O-H]+;177.0537:[C10H11O3-2H]+;279.1917:[C16H23NO3+H]+H+ UHFFFAOYSA PKMWXNTYYZTJQQ 39.40855616240027 91.0546_50.9;161.0939_96.9;177.0537_68.9;279.1917_40.0 4 23 943 943_CNP0361829 0.8874534315799939 0.708692687524764 InChI=1S/C18H29NO4/c1-12(13(2)8-9-20)6-5-7-17-14(3)10-16(22)18(23-17)11-19-15(4)21/h6,8-9,14,16-18,22H,5,7,10-11H2,1-4H3,(H,19,21) 613.0;1291.0;1244.0 2 91.0546:[C][C]=C([C])C([C])=[C];161.0939:C([C])(=N[C][C]([C][O])O[C][C])[O];279.1917:[C]([C][C][C]1[C]([C])[C][C]([C]([C][N])O1)[O])=C([C])C([C])=[C][C]=O 323.209658408 CNP0399328 C18H29NO4 91.0546:[C7H9-2H]+;161.0939:[C7H12NO3+2H]+H+;279.1917:[C16H25NO3]+ UHFFFAOYSA SFLJQCLAPBTFNR 35.18899058457225 91.0546_50.9;161.0939_96.9;279.1917_40.0 3 23 943 943_CNP0399328 0.8435301991438456 0.6321540014716676 InChI=1S/C21H27N2O/c1-4-13-11-23(3)19-10-16-14-7-5-6-8-18(14)22(2)21(16)20(23)9-15(13)17(19)12-24/h4-8,15,17,19-20,24H,9-12H2,1-3H3/q+1 696.0;2184.0;1978.0 2 91.0546:[c]([c][c][c][c][C])[c];161.0939:[c]1[c][c]c([c][C][C][C][C][O])[c][c]1;279.1917:[C]([C])=C1[C][N+]2([C])[C][C]c3c4[c][c][c][c]c4n([C])c3[C]2[C][C]1 323.21178990409004 CNP0180404 C21H27N2O+ 91.0546:[C7H6]+H+;161.0939:[C11H11O+H]+H+;279.1917:[C19H23N2]+ UHFFFAOYSA NQYKYRWKFOXENE 31.388585768367868 91.0546_50.9;161.0939_96.9;279.1917_40.0 3 23 943 943_CNP0180404 0.8272512938687369 0.5994228877219541 InChI=1S/C18H29NO4/c1-10-12-5-7-18(3)8-6-13(19-14(20)9-22-4)11(2)15(18)16(12)23-17(10)21/h10-13,15-16H,5-9H2,1-4H3,(H,19,20) 348.0 2 279.1917:[C]1[C][C]2[C]([C])C(=O)O[C]2[C]3[C]([C])[C]([C][C]C13[C])N=[C][O] 323.209658408 CNP0030416 C18H29NO4 279.1917:[C16H24NO3]+H+ UHFFFAOYSA MXAJYBDSRMKKOJ 29.76337518861148 279.1917_40.0 1 23 943 943_CNP0030416 0.7854011374317007 0.5981775088698432 InChI=1S/C18H29NO4/c1-13(2)6-5-7-14-8-9-15(17(20)21)16(12-14)18(22)23-11-10-19(3)4/h6-7,15-16H,5,8-12H2,1-4H3,(H,20,21) 1156.0;1244.0;1156.0 2 91.0546:[C]([C][C]=[C][C])=[C][C];161.0939:[C]([C][C]=[C][C][C][C][C]=O)=C([C])[C];279.1917:[C]([C][C]=[C][C][C]([C][C]=O)C(=O)O[C][C]N([C])[C])=C([C])[C] 323.20965840800005 CNP0150918 C18H29NO4 91.0546:[C7H9-2H]+;161.0939:[C11H14O-H]+;279.1917:[C16H23NO3+H]+H+ UHFFFAOYSA MLVLRGDKFVUVPM 29.70153791348139 91.0546_50.9;161.0939_96.9;279.1917_40.0 3 23 943 943_CNP0150918 0.7841759769803968 0.5257501258621045 InChI=1S/C18H29NO4/c1-11-10-17-13-5-3-7-19(17)8-4-6-18(17,22)14(16(11)21)9-15(13)23-12(2)20/h11,13-16,21-22H,3-10H2,1-2H3 460.0 2 279.1917:[C]1[C][C]N2[C][C][C]C3([C]4[C][C]([C]1C32[C][C]([C])[C]4[O])[O])[O] 323.209658408 CNP0239289 C18H29NO4 279.1917:[C16H26NO3-H]+ UHFFFAOYSA ZHMNKOPAHVBXQW 26.105273208639957 279.1917_40.0 1 23 943 943_CNP0239289 0.7453964739733479 0.4407962161666798 InChI=1S/C21H26N2O/c1-2-12-23(21(8-1)19-7-4-11-22-16-19)13-14-24-20-10-9-17-5-3-6-18(17)15-20/h4,7,9-11,15-16,21H,1-3,5-6,8,12-14H2/p+1 1156.0;305.0 2 91.0546:[c]1[c]c([C])[c][c][c]1;161.0939:[C]1[C][C]c2[c]c([c][c]c12)O[C][C] 323.21178990409004 CNP0044269 C21H27N2O+ 91.0546:[C7H5+H]+H+;161.0939:[C11H13O]+ UHFFFAOYSA ZTWYFGQMBYHVSK 21.88702405633663 91.0546_50.9;161.0939_96.9 2 23 943 943_CNP0044269 0.7260424065060598 0.4327621040230663 InChI=1S/C18H29NO4/c1-4-10(3)16(18(22)23)19-17(21)14-9-11(5-2)8-13-12(14)6-7-15(13)20/h9-13,15-16,20H,4-8H2,1-3H3,(H,19,21)(H,22,23) 696.0 2 279.1917:[C]([C])[C]([C])[C](C(=O)[O])N=C(C1=[C][C]([C][C])[C][C][C]1[C])[O] 323.209658408 CNP0431483 C18H29NO4 279.1917:[C16H25NO3]+ UHFFFAOYSA MICLDTZEBPLQFX 21.488103196063 279.1917_40.0 1 23 943 943_CNP0431483 0.6958450264043854 0.4292990575882123 InChI=1S/C18H29NO4/c1-2-3-4-5-6-7-8-9-10-11-15(20)14-17(21)19-16-12-13-23-18(16)22/h7-8,16H,2-6,9-14H2,1H3,(H,19,21) 708.0 2 279.1917:[C]([C])[C][C][C][C][C]=[C][C][C][C]C([C]C(=N[C][C]=O)[O])=O 323.209658408 CNP0370201 C18H29NO4 279.1917:[C16H25NO3]+ UHFFFAOYSA MGGGOCSKDLGISA 21.31615121950792 279.1917_40.0 1 23 943 943_CNP0370201 0.6944812664651576 0.4129149674387061 InChI=1S/C18H29NO4/c1-18(2)12-8-13(18)15(20)16(21)14(12)17(22)23-11-6-9-4-5-10(7-11)19(9)3/h9-16,20-21H,4-8H2,1-3H3 1001.0;1256.0 2 91.0546:[C]1[C][C]([C])C1([C])[C];279.1917:[C]1[C][C]2[C][C]([C][C]1[N]2)OC([C]([C]3[C][C]C3([C])[C])[C][O])=O 323.209658408 CNP0328560 C18H29NO4 91.0546:[C7H9-2H]+;279.1917:[C16H24NO3]+H+ UHFFFAOYSA NLDRTHCIVHPBQA 20.50262568981546 91.0546_50.9;279.1917_40.0 2 23 943 943_CNP0328560 0.6879134039011485 0.3907311141317686 InChI=1S/C18H29NO4/c1-11(2)13-9-14(20)17(3)12(10-19(4)5)7-8-18(17,22)15(13)16(21)23-6/h9,11-12,15,22H,7-8,10H2,1-6H3 865.0 2 279.1917:[C]1[C][C]([C][N][C])C2([C])C([C]=C([C]([C])[C])[C]([C]=O)C12[O])=O 323.209658408 CNP0307321 C18H29NO4 279.1917:[C16H22NO3+2H]+H+ UHFFFAOYSA RQTCBECAUUINSD 19.40112228941516 279.1917_40.0 1 23 943 943_CNP0307321 0.6737607089683871 0.3892642767915958 InChI=1S/C18H29NO4/c1-11(2)9-14-10-12(3)13(4)15(17(20)21)16(14)18(22)23-8-7-19(5)6/h9-10,13-16H,7-8H2,1-6H3,(H,20,21) 1156.0;1244.0 2 91.0546:[C]([C])=[C][C][C]=[C][C];279.1917:[C]([C]N([C])[C])OC([C]([C]([C]=C([C])[C])[C]=[C][C])[C][C]=O)=O 323.209658408 CNP0068347 C18H29NO4 91.0546:[C7H9-2H]+;279.1917:[C16H23NO3+H]+H+ UHFFFAOYSA AZDHNVVDNXRURH 19.328288850801982 91.0546_50.9;279.1917_40.0 2 23 943 943_CNP0068347 0.6725461183437847 0.3819224761871405 InChI=1S/C18H29NO4/c1-4-13(16(20)11-12(2)18(22)23-3)14-7-5-6-10-19-15(14)8-9-17(19)21/h12-15H,4-11H2,1-3H3 908.0 2 279.1917:[C]1[C][C][C]([C]([C])C([C][C]([C])[C]=O)=O)[C]2[C][C]C(N2[C]1)=O 323.209658408 CNP0145562 C18H29NO4 279.1917:[C16H22NO3+2H]+H+ UHFFFAOYSA NUHKGPDBRUDFLM 18.96374360165271 279.1917_40.0 1 23 943 943_CNP0145562 0.6672787709336373 0.3819224761871405 InChI=1S/C18H29NO4/c1-4-5-6-7-14-13(8-9-16(14)20)11-17(21)19-15(18(22)23)10-12(2)3/h5-6,12-15H,4,7-11H2,1-3H3,(H,19,21)(H,22,23) 908.0 2 279.1917:[C](=[C])[C][C]1[C]([C][C]C1=O)[C][C]=N[C]([C][C]([C])[C])C(=O)[O] 323.209658408 CNP0346884 C18H29NO4 279.1917:[C16H22NO3+2H]+H+ UHFFFAOYSA BDUIIOHQSYPXRT 18.96374360165271 279.1917_40.0 1 23 943 943_CNP0346884 0.6682357983466249 0.3503466211978413 InChI=1S/C18H29NO4/c1-6-8-16(20)22-18(23-17(21)12(3)7-2)10-14-9-13(4)15(11-18)19(14)5/h7,13-15H,6,8-11H2,1-5H3 1091.0 2 279.1917:[C]([C])=C([C])C(=O)OC1([C][C]2[C][C]([C])[C]([C]1)N2[C])O[C][C] 323.209658408 CNP0075129 C18H29NO4 279.1917:[C16H24NO3]+H+ UHFFFAOYSA RNJWVOJSSZQWNZ 17.395895529452247 279.1917_40.0 1 23 943 943_CNP0075129 0.6535182349403432 0.3503466211978413 InChI=1S/C18H29NO4/c1-6-11(3)17(20)22-14-8-13-9-16(15(10-14)19(13)5)23-18(21)12(4)7-2/h6,12-16H,7-10H2,1-5H3 1091.0 2 279.1917:[C]([C])=C([C])[C]O[C]1[C][C]2[C][C]([C]([C]1)N2[C])OC([C][C])=O 323.209658408 CNP0075130 C18H29NO4 279.1917:[C16H24NO3]+H+ UHFFFAOYSA LWJJYAYQOTXATC 17.395895529452247 279.1917_40.0 1 23 943 943_CNP0075130 0.6529773973264871 0.3409458308648026 InChI=1S/C18H29NO4/c1-12-10-14(22-17(12)20)6-3-4-8-19-9-5-7-15(19)16-11-13(2)18(21)23-16/h12-16H,3-11H2,1-2H3 1156.0 2 279.1917:[C]([C][C][C]([C][C])[O])[C]N1[C][C][C][C]1[C]2[C][C]([C])C(=O)O2 323.209658408 CNP0154114 C18H29NO4 279.1917:[C16H26NO3-H]+ UHFFFAOYSA VOZGUTOOTJYSLX 16.929114471399807 279.1917_40.0 1 23 943 943_CNP0154114 0.6463208953859281 0.3076004688340198 InChI=1S/C18H29NO4/c1-10-13(15(20)22-17(4,5)6)11(2)19-12(3)14(10)16(21)23-18(7,8)9/h10,19H,1-9H3 1439.0 2 279.1917:C([C])(=[C][C]OC([C])([C])[C])[N]C([C])=[C]C(=O)OC([C])([C])[C] 323.209658408 CNP0022112 C18H29NO4 279.1917:[C16H25NO3]+ UHFFFAOYSA VLKLZZGHWBZISX 15.273404385496926 279.1917_40.0 1 23 943 943_CNP0022112 0.6285308043230993 0.2766232336448611 InChI=1S/C19H25N5/c1-15-10-17(3)23(20-15)13-22(12-19-8-6-5-7-9-19)14-24-18(4)11-16(2)21-24/h5-11H,12-14H2,1-4H3 305.0;1531.0 2 91.0546:[c]1[c][c][c]c([c]1)[C];161.0939:[c]1[c][c][c]c([c]1)[C]N([C]n[n])[C] 323.2109958 CNP0262781 C19H25N5 91.0546:[C7H7]+;161.0939:[C9H11N3]+ UHFFFAOYSA VFYVMLJDHYLKBD 13.735279812468512 91.0546_50.9;161.0939_96.9 2 23 943 943_CNP0262781 0.616424940986414 1.0 InChI=1S/C24H35NO/c1-19(2)24(26,20-11-7-6-8-12-20)13-9-10-14-25-18-23(5)16-21(25)15-22(3,4)17-23/h6-8,11-12,19,21,26H,13-18H2,1-5H3 696.0;1201.0;696.0;1285.0;708.0;448.0;808.0;348.0;708.0;796.0;448.0;1197.0;1144.0;348.0;937.0;665.0 2 107.0491:[c]1[c][c][c]c([c]1)[C][O];107.0852:[C]1[C][C]([C])[C][C]([C])[C]1;121.0645:[c]1[c][c][c]c([c]1)[C]([C])[O];131.0495:[c]1[c][c][c]c([c]1)[C]([C][C])[O];131.0844:[c]1[c][c][c]c([c]1)[C][C]([C])[C];133.1031:[c]1[c][c][c]c([c]1)[C][C]([C])[C];145.1014:[c]1[c][c][c]c([c]1)[C]([C])[C]([C])[C];147.0793:[c]1[c][c][c]c([c]1)C([C])([C][C])[O];148.0835:[c]1[c][c][c]c([c]1)[C]([C]([C])[C])[O];157.102:[c]1[c][c][c]c([c]1)[C]([C][C])[C]([C])[C];161.1313:C(#C[C])[C]N1[C]C([C])([C][C]1[C])[C];163.1112:[c]1[c][c][c]c([c]1)C([C])([C]([C])[C])[O];177.1287:[c]1[c][c][c]c([c]1)C([C][C])([C]([C])[C])[O];183.1183:[c]1[c][c][c]c([c]1)[C]([C]C#C[C])[C]([C])[C];337.2547:[c]1[c][c][c]c([c]1)C([C]C#C[C]N2[C]C3([C])[C][C]2[C]C([C])([C])[C]3)([C][C])[O];338.2546:[c]1[c][c][c]c([c]1)C([C]C#C[C]N2[C]C3([C])[C][C]2[C]C([C])([C])[C]3)([C][C])[O] 353.27186474 CNP0366308 C24H35NO 107.0491:[C7H6O]+H+;107.0852:[C8H13-2H]+;121.0645:[C8H8O]+H+;131.0495:[C9H8O-H]+;131.0844:[C10H11]+;133.1031:[C10H11+H]+H+;145.1014:[C11H13]+;147.0793:[C10H12O-H]+;148.0835:[C10H13O-H]+;157.102:[C12H13]+;161.1313:[C11H16N-H]+;163.1112:[C11H15O]+;177.1287:[C12H15O+H]+H+;183.1183:[C14H15]+;337.2547:[C23H32NO-H]+;338.2546:[C23H32NO]+ UHFFFAOYSA MNBYKMIRWHPDPD 405.69231729912576 107.0491_549.5;107.0852_172.3;121.0645_134.9;131.0495_99.9;131.0844_299.7;133.1031_129.9;145.1014_182.3;147.0793_274.7;148.0835_99.9;157.102_154.8;161.1313_107.4;163.1112_249.8;177.1287_122.4;183.1183_114.9;337.2547_424.6;338.2546_229.8 16 42 692 692_CNP0366308 1.0 0.9697093460354768 InChI=1S/C24H35NO/c1-14-10-19-15(2)6-9-21-23(20(19)11-14)24(21,22(25)13-26)18-8-7-16-4-3-5-17(16)12-18/h7-8,13-14,16-23H,2-6,9-12,25H2,1H3 1244.0;1244.0;796.0;1244.0;305.0;1044.0;348.0;1244.0;1592.0;1244.0;1244.0;796.0;1392.0;1201.0;1044.0 2 91.0546:[C]1[C][C]([C]=[C])[C][C]1;105.0699:[C]1=[C][C]([C])[C]([C])[C][C]1;107.0852:[C]1([C])[C][C]([C]=[C])[C][C]1;131.0844:[C]1[C][C][C]2[C][C]([C]=[C][C]12)[C];133.1031:[C]1[C][C][C]2[C][C]([C]=[C][C]12)[C];145.1014:[C]1[C]C(=[C])[C]2[C][C][C][C]2[C][C]1;147.0793:[C]1=[C][C][C][C][C]1[C][C]([C]=O)[N];148.0835:[C]([C][C]=[C])[C]1[C][C]1[C]([C]=O)[N];157.102:[C]1[C][C][C]2[C][C]([C]=[C][C]12)[C]3[C][C]3;161.1313:[C]1[C]C(=[C])[C]2[C][C]([C])[C][C]2[C][C]1;163.1112:[C]1=[C][C]([C])[C][C][C]1[C][C]([C]=O)[N];177.1287:[C]1[C][C][C]2[C][C]([C]=[C][C]12)[C][C][C]=O;227.1782:[C](=[C])[C]([C])[C]1[C]2[C][C]C(=[C])[C]3[C][C]([C])[C][C]3[C]21;337.2547:[C]1[C][C][C]2[C][C]([C]=[C][C]12)C3([C]4[C][C]C(=[C])[C]5[C][C]([C])[C][C]5[C]43)[C][C]=O;338.2546:[C]1[C][C][C]2[C][C]([C]=[C][C]12)C3([C]4[C][C]C(=[C])[C]5[C][C][C][C]5[C]43)[C]([C]=O)[N] 353.27186474 CNP0272117 C24H35NO 91.0546:[C7H9-2H]+;105.0699:[C8H11-2H]+;107.0852:[C8H12-H]+;131.0844:[C10H13-2H]+;133.1031:[C10H13]+;145.1014:[C11H15-2H]+;147.0793:[C9H11NO-2H]+;148.0835:[C9H12NO-2H]+;157.102:[C12H15-2H]+;161.1313:[C12H18-H]+;163.1112:[C10H13NO]+;177.1287:[C12H14O+2H]+H+;227.1782:[C17H23]+;337.2547:[C24H32O]+H+;338.2546:[C23H32NO]+ UHFFFAOYSA LEMLOUUBCJOPOR 393.4036316997524 91.0546_274.7;105.0699_374.6;107.0852_172.3;131.0844_299.7;133.1031_129.9;145.1014_182.3;147.0793_274.7;148.0835_99.9;157.102_154.8;161.1313_107.4;163.1112_249.8;177.1287_122.4;227.1782_137.4;337.2547_424.6;338.2546_229.8 15 42 692 692_CNP0272117 0.9694955408284044 0.9563954573183308 InChI=1S/C24H35NO/c1-6-16-19(26)13-22(4)20-8-7-17-15(2)18(25-5)9-10-23(17)14-24(20,23)12-11-21(16,22)3/h6,17-18,20,25H,2,7-14H2,1,3-5H3 1492.0;1408.0;1392.0;1044.0;1492.0;405.0;1392.0;305.0;1492.0;1244.0;1144.0;1101.0;1201.0;796.0;1392.0;1492.0 2 105.0699:[C]1[C][C]C2([C])[C][C]2[C]1;107.0491:C1([C][C]([C])[C]([C])[C]1)=O;107.0852:[C]1[C][C]C2([C])[C][C]2[C]1;121.0645:C1(=[C])C([C][C]([C])[C]1[C])=O;131.0844:[C]1[C][C]([C]=[C])C2([C])[C][C]2[C]1;133.1031:[C]1[C][C]([C]=[C])C2([C])[C][C]2[C]1;145.1014:[C]1[C][C]([C]=[C])C2([C][C])[C][C]2[C]1;147.0793:[C][C]C1([C])C(=[C])C([C][C]1[C])=O;148.0835:[C][C]C1([C])C(=[C])C([C][C]1[C])=O;157.102:[C]1[C][C]2C(=[C])[C][C][C]C32[C][C]3[C]1;161.1313:[C]1[C][C]2C(=[C])[C][C][C]C32[C][C]3[C]1;163.1112:[C]([C])=C1C([C][C]([C])C1([C])[C][C])=O;177.1287:[C]([C])=C1C([C]C([C])([C][C])C1([C])[C])=O;227.1782:[C]([C])=[C]C1([C])[C][C]C23[C]C3([C])[C][C][C][C]2[C]1[C];337.2547:[C]([C])=C1C([C]C2([C])[C]3[C][C][C]4C(=[C])[C]([C][C]C54[C]C35[C][C]C12[C])[N])=O;338.2546:[C]([C])=C1C([C]C2([C])[C]3[C][C][C]4C(=[C])[C]([C][C]C54[C]C35[C][C]C12[C])[N])=O 353.27186474 CNP0255981 C24H35NO 105.0699:[C8H10-H]+;107.0491:[C7H8O-H]+;107.0852:[C8H10]+H+;121.0645:[C8H9O]+;131.0844:[C10H12-H]+;133.1031:[C10H12]+H+;145.1014:[C11H14-H]+;147.0793:[C10H13O-2H]+;148.0835:[C10H13O-H]+;157.102:[C12H14-H]+;161.1313:[C12H14+2H]+H+;163.1112:[C11H16O-H]+;177.1287:[C12H17O]+;227.1782:[C17H24-H]+;337.2547:[C23H32NO-H]+;338.2546:[C23H32NO]+ UHFFFAOYSA RGADTGZXHGYDQJ 388.00228933383073 105.0699_374.6;107.0491_549.5;107.0852_172.3;121.0645_134.9;131.0844_299.7;133.1031_129.9;145.1014_182.3;147.0793_274.7;148.0835_99.9;157.102_154.8;161.1313_107.4;163.1112_249.8;177.1287_122.4;227.1782_137.4;337.2547_424.6;338.2546_229.8 16 42 692 692_CNP0255981 0.9625285101627411 0.9301492163095192 InChI=1S/C24H35NO/c1-3-4-5-6-7-8-9-10-11-12-13-14-17-21-20-24(26)22-18-15-16-19-23(22)25(21)2/h7-8,15-16,18-20H,3-6,9-14,17H2,1-2H3 1596.0;1201.0;1201.0;1201.0;1058.0;1044.0;405.0;305.0;1091.0;917.0;1017.0;1201.0;1365.0;1001.0;1091.0 2 91.0546:[c]1[c][c]c([c][c]1)[c];107.0491:[C]([C])[C][C][c][c]c=O;107.0852:[C]([C])[C][C][C][C][c][c];121.0645:[C]([C])[C][C][C][c][c]c=O;131.0495:[c]1[c][c]c([c][c]1)c([c][c])=O;131.0844:[c]1[c][c][c]c([c]1)n([C])[c][c];142.0764:[c]1[c][c]c2c([c]1)n([C])[c][c][c]2;147.0793:[c]1[c][c]c(c([c]1)n[C])c([c])=O;148.0835:[c]1[c][c]c(c([c]1)n[C])c([c])=O;161.1313:[C]([C])=[C][C][C][C][C][C][C][C][c][c];163.1112:[C]([C])[C][C][C][C][C][C][c][c]c=O;177.1287:[C](=[C])[C][C][C][C][C][C][C][c][c]c=O;227.1782:[C]([C])[C][C][C][C]c1[c][c]c2[c][c][c][c]c2n1[C];337.2547:[C]([C])[C][C][C][C]=[C][C][C][C][C][C][C][C]c1[c]c(c2[c][c][c][c]c2n1)=O;338.2546:[C]([C])[C][C][C][C]=[C][C][C][C][C][C][C][C]c1[c]c(c2[c][c][c][c]c2n1)=O 353.27186474 CNP0180263 C24H35NO 91.0546:[C7H4+2H]+H+;107.0491:[C7H9O-2H]+;107.0852:[C8H13-2H]+;121.0645:[C8H11O-2H]+;131.0495:[C9H5O+H]+H+;131.0844:[C9H8N]+H+;142.0764:[C10H8N]+;147.0793:[C9H8NO]+H+;148.0835:[C9H8NO+H]+H+;161.1313:[C12H19-2H]+;163.1112:[C11H16O-H]+;177.1287:[C12H17O]+;227.1782:[C16H20N]+H+;337.2547:[C23H32NO-H]+;338.2546:[C23H32NO]+ UHFFFAOYSA DCLPWWXNFDNSMW 377.3543909985746 91.0546_274.7;107.0491_549.5;107.0852_172.3;121.0645_134.9;131.0495_99.9;131.0844_299.7;142.0764_109.9;147.0793_274.7;148.0835_99.9;161.1313_107.4;163.1112_249.8;177.1287_122.4;227.1782_137.4;337.2547_424.6;338.2546_229.8 15 42 692 692_CNP0180263 0.9661700672172889 0.68862080582113 InChI=1S/C19H35N3O3/c1-19(2,3)13-17(23)22-9-5-15(12-18(24)25)16(14-22)4-8-21-10-6-20-7-11-21/h15-16,20H,4-14H2,1-3H3,(H,24,25) 915.0;653.0;1201.0;710.0;348.0;653.0;753.0 2 131.0844:[C]([C][C][C]C(=O)[O])[N][C];142.0764:[C]1[C][C]([C]C(=O)[O])[C][C][N]1;157.102:[C]1[C][C]([C]C(=O)[O])[C]([C])[C][N]1;183.1183:[C]([C][C]1[C][N][C][C][C]1[C]C(=O)[O])[N];227.1782:[C]([C][C]([C])[C]([C])[C]C(=O)[O])N1[C][C][N][C][C]1;337.2547:[C]([C][C]1[C]N([C][C][C]1[C]C(=O)[O])C([C]C([C])([C])[C])=O)N([C][C])[C][C];338.2546:[C]([C][C]1[C]N([C][C][C]1[C]C(=O)[O])C([C][C]([C])[C])=O)N2[C][C][N][C][C]2 353.26784198000007 CNP0053808 C19H35N3O3 131.0844:[C6H10NO2+2H]+H+;142.0764:[C7H11NO2]+H+;157.102:[C8H13NO2+H]+H+;183.1183:[C9H15N2O2]+;227.1782:[C12H22N2O2]+H+;337.2547:[C19H34N2O3-H]+;338.2546:[C18H32N3O3]+ UHFFFAOYSA XSNGQWYFTRDURI 279.36817045396555 131.0844_299.7;142.0764_109.9;157.102_154.8;183.1183_114.9;227.1782_137.4;337.2547_424.6;338.2546_229.8 7 42 692 692_CNP0053808 0.8113008431001973 0.5654056417894812 InChI=1S/C19H35N3O3/c1-6-20-19(24)22-12-16-9-14(4)15(10-17(16)13(2)3)11-18(23)21-7-8-25-5/h9,13,15-17H,6-8,10-12H2,1-5H3,(H,21,23)(H2,20,22,24) 1161.0;696.0;1520.0;1244.0;960.0;796.0;348.0;796.0;796.0;960.0;1256.0 2 107.0491:[C]([C])N=[C][N][C][C][C];107.0852:[C]([C])([C])[C][C][C]=[C][C];131.0844:[C]([C]N=C([C][C])[O])O[C];142.0764:[C]([C]N=C([C][C][C])[O])O[C];145.1014:[C]([C]N=C([C][C][C])[O])O[C];157.102:[C]([C]N=C([C][C][C][C])[O])O[C];163.1112:[C]([C]N=[C][C][C]([C])C([C])=[C])O[C];177.1287:[C]([C])([C])[C]1[C][C]([C][C][O])C([C])=[C][C]1;183.1183:[C]([C]N=C([C][C]([C])C([C])=[C])[O])O[C];227.1782:[C]([C]N=C([C][C]([C][C][C]([C])[C])[C][C])[O])O[C];338.2546:[C]([C]N=C([C][C]1[C][C]([C]([C])[C])[C]([C]=C1[C])[C][N]C(=N[C])[O])[O])O[C] 353.26784198 CNP0024913 C19H35N3O3 107.0491:[C6H9N2-2H]+;107.0852:[C8H13-2H]+;131.0844:[C6H11NO2+H]+H+;142.0764:[C7H13NO2-H]+;145.1014:[C7H13NO2+H]+H+;157.102:[C8H14NO2]+H+;163.1112:[C10H15NO-2H]+;177.1287:[C12H19O-2H]+;183.1183:[C10H17NO2]+;227.1782:[C13H24NO2]+H+;338.2546:[C18H32N3O3]+ UHFFFAOYSA DJINKBMUFDHASD 229.38072503157403 107.0491_549.5;107.0852_172.3;131.0844_299.7;142.0764_109.9;145.1014_182.3;157.102_154.8;163.1112_249.8;177.1287_122.4;183.1183_114.9;227.1782_137.4;338.2546_229.8 11 42 692 692_CNP0024913 0.7452510785749615 0.552724534871541 InChI=1S/C19H35N3O3/c1-14(2)12-15(13-23)21-17(24)16-8-7-11-22(16)19(18(25)20-3)9-5-4-6-10-19/h14-16,23H,4-13H2,1-3H3,(H,20,25)(H,21,24) 1113.0;1058.0;1144.0;796.0;305.0;958.0;348.0;653.0;1113.0 2 131.0844:[C]([C])[C][C]([C][O])N=[C][O];142.0764:[C]([C][C])[C]C(=N[C][C][O])[O];145.1014:[C]([C])([C])[C][C]([C][O])N=[C][O];157.102:[C]([C])([C])[C][C]([C][O])N=C([C])[O];163.1112:[C]1[C][C][C]C([C]1)([C]=N[C])[N][C][C];177.1287:[C]1[C][C][C]C([C]1)([C]=N[C])[N][C][C][C];183.1183:[C]([C][C])[C]C(=N[C]([C][C][C])[C][O])[O];227.1782:[C]1[C][C]N([C]1C(=N[C]([C][C]([C])[C])[C][O])[O])[C];338.2546:[C]1[C][C][C]C([C]1)(C(=[N])[O])N2[C][C][C][C]2C(=N[C]([C][C]([C])[C])[C][O])[O] 353.26784198 CNP0151243 C19H35N3O3 131.0844:[C6H11NO2+H]+H+;142.0764:[C7H12NO2]+;145.1014:[C7H14NO2]+H+;157.102:[C8H15NO2]+;163.1112:[C10H16N2-H]+;177.1287:[C11H18N2-H]+;183.1183:[C10H18NO2-H]+;227.1782:[C12H21N2O2+H]+H+;338.2546:[C18H32N3O3]+ UHFFFAOYSA JIPQQPKAYZXFSA 224.23609738011692 131.0844_299.7;142.0764_109.9;145.1014_182.3;157.102_154.8;163.1112_249.8;177.1287_122.4;183.1183_114.9;227.1782_137.4;338.2546_229.8 9 42 692 692_CNP0151243 0.7381884344534586 0.4228424494475941 InChI=1S/C19H35N3O3/c1-4-22(5-2)19(24)15-7-6-8-17(14-21(3)18(23)13-15)20-16-9-11-25-12-10-16/h15-17,20H,4-14H2,1-3H3 653.0;653.0;305.0;1058.0;753.0 2 142.0764:[C]([C])[N]C([C]([C])[C][C]=O)=O;157.102:[C]([C])N([C][C])C([C][C][C]=O)=O;183.1183:[C]([C])N([C][C])C([C]([C][C])[C][C]=O)=O;227.1782:[C]([C])N([C][C])C([C]([C][C][C])[C]C([N][C])=O)=O;338.2546:[C]([C])N([C][C])C([C]1[C][C][C][C]([C][N]C([C]1)=O)[N][C]2[C][C]O[C][C]2)=O 353.26784198 CNP0366328 C19H35N3O3 142.0764:[C7H10NO2+H]+H+;157.102:[C8H13NO2+H]+H+;183.1183:[C10H17NO2]+;227.1782:[C12H22N2O2]+H+;338.2546:[C18H32N3O3]+ UHFFFAOYSA XQDCICXPUBHGFC 171.5439331688329 142.0764_109.9;157.102_154.8;183.1183_114.9;227.1782_137.4;338.2546_229.8 5 42 692 692_CNP0366328 0.6605077825068217 1.0 InChI=1S/C14H20N2O6S/c1-7(17)15-4-5-23(22)9-6-8-10(14(2,3)21)12(18)16(8)11(9)13(19)20/h8,10,21H,4-6H2,1-3H3,(H,15,17)(H,19,20) 753.0;620.0;1508.0;348.0;448.0;1420.0;653.0;753.0;720.0;1001.0;968.0;1466.0 2 122.9858:[C]1[C]N([C]C(=O)[O])C1=O;144.0471:[C]([C]N=[C][C])S([C][C])=O;153.046:[C]12[C][C]=C(C(=O)[O])N1C([C]2)=O;173.0155:[C]1[C]C(=C(C(=O)[O])[N]1)S([C])=O;187.0026:[C]1[C]C(=C(C(=O)[O])N1[C]=O)[S]=O;203.0436:[C]([C][N])S(C=1[C][C][N]C1C(=O)[O])=O;205.0527:[C]([C]N=C([C])[O])S([C]=[C]C(=O)[O])=O;213.0479:[C]12[C]C(=[C]N1C([C]2C([C])([C])[O])=O)[S]=O;299.1066:[C]([C]N=C([C])[O])S(C=1[C][C]2[C](C(N2[C]1)=O)C([C])([C])[O])=O;300.1112:[C]([C]N=C([C])[O])S(C=1[C][C]2[C](C(N2[C]1)=O)C([C])([C])[O])=O;317.1166:[C]([C]N=C([C])[O])S(C=1[C][C]([C]C([C])([C])[O])[N]C1C(=O)[O])=O;318.1206:[C]([C]N=C([C])[O])S(C=1[C][C]([C]C([C])([C])[O])[N]C1C(=O)[O])=O 344.10420736 CNP0110875 C14H20N2O6S 122.9858:[C5H3NO3-2H]+;144.0471:[C6H8NOS+H]+H+;153.046:[C7H5NO3+H]+H+;173.0155:[C6H6NO3S]+H+;187.0026:[C6H4NO4S]+H+;203.0436:[C7H8N2O3S+2H]+H+;205.0527:[C7H9NO4S+H]+H+;213.0479:[C9H11NO3S]+;299.1066:[C13H18N2O4S]+H+;300.1112:[C13H18N2O4S+H]+H+;317.1166:[C13H20N2O5S]+H+;318.1206:[C13H20N2O5S+H]+H+ UHFFFAOYSA SZSFOKCNKPUNLN 252.8443951135924 122.9858_37.9;144.0471_30.0;153.046_23.7;173.0155_21.6;187.0026_126.2;203.0436_32.6;205.0527_21.0;213.0479_26.8;299.1066_136.7;300.1112_32.1;317.1166_368.1;318.1206_31.0 12 28 566 566_CNP0110875 1.0 0.9934476368474692 InChI=1S/C19H18ClNO3/c1-12-8-17(22)24-19-14(12)9-16(20)18(23)15(19)11-21(2)10-13-6-4-3-5-7-13/h3-9,23H,10-11H2,1-2H3/p+1 405.0;2548.0;1672.0;786.0;1784.0;665.0;1584.0;765.0;1277.0;305.0;808.0;708.0;708.0;808.0 2 120.0802:[c]1[c][c][c]c([c]1)[C][N+][C];139.1106:[c]([c])[c][C][N+]([C])[C][c][c][O];158.0481:[c]([C][N+]([C])[C])c(c([c])Cl)[O];173.0155:c1([C])[c]c(=O)oc2c1[c][c]c([c]2)[O];203.0436:[c]1[c][c][c]c([c]1)[C][N+]([C])[C][c][c][c]Cl;205.0119:c1([C])[c]c(=O)oc2c1[c]c([c]c2[C])Cl;205.0527:[c]1[c][c][c]c([c]1)[C][N+]([C])[C][c][c][c]Cl;206.0204:c1([C])[c]c(=O)oc2c1[c]c([c]c2[C])Cl;213.0479:[c]([C])c1[c]c(c(c([C][N+][C])c1o)[O])Cl;223.025:c1([C])[c]c(=O)oc2c1[c]c(c(c2[C])[O])Cl;299.1066:[c]1[c][c][c]c([c]1)[C][N+]([C])[C]c2c(c([c]c(c([C])[c])[c]2)Cl)[O];300.1112:[c]1[c][c][c]c([c]1)[C][N+]([C])[C]c2c(c([c]c(c([C])[c])[c]2)Cl)[O];317.1166:[c]1[c][c][c]c([c]1)[C][N+]([C])[C]c2c(c([c]c(c([C])[c])c2o)Cl)[O];318.1206:[c]1[c][c][c]c([c]1)[C][N+]([C])[C]c2c(c([c]c(c([C])[c])c2o)Cl)[O] 344.10479756809 CNP0022235 C19H19ClNO3+ 120.0802:[C8H11N-H]+;139.1106:[C8H11NO+H]+H+;158.0481:[C7H10ClNO-H]+;173.0155:[C10H6O3-H]+;203.0436:[C12H12ClN-2H]+;205.0119:[C11H5ClO2]+H+;205.0527:[C12H12ClN]+;206.0204:[C11H5ClO2+H]+H+;213.0479:[C10H11ClNO2]+H+;223.025:[C11H8ClO3]+;299.1066:[C18H19ClNO-H]+;300.1112:[C18H19ClNO]+;317.1166:[C18H19ClNO2]+H+;318.1206:[C18H19ClNO2+H]+H+ UHFFFAOYSA GIUNPICXIIGCAZ 251.1876668157261 120.0802_30.5;139.1106_23.7;158.0481_35.8;173.0155_21.6;203.0436_32.6;205.0119_136.7;205.0527_21.0;206.0204_37.3;213.0479_26.8;223.025_27.3;299.1066_136.7;300.1112_32.1;317.1166_368.1;318.1206_31.0 14 28 566 566_CNP0022235 0.9921094013652322 0.9329406906769137 InChI=1S/C17H16N2O6/c1-23-12-8-7-10-13(14(12)24-2)17(22)25-15(10)19-18-11-6-4-3-5-9(11)16(20)21/h3-8,15,18-19H,1-2H3,(H,20,21) 2548.0;1225.0;865.0;2032.0;348.0;448.0;2132.0;708.0;808.0;1387.0;1584.0 2 109.9916:c([c])([c]O[C])C(=O)[O];144.0471:c([c])([c][N][N][C][O])C(=O)[O];153.046:c1([c])c([c]O[C])C(=O)O[C]1[N];203.0436:[c]1[c]c2c(c([c]1)O[C])C(=O)O[C]2[N][N][c];205.0119:[c]([c])c([c]C(=O)[O])[N][N][C]1[c][c]C(=O)O1;205.0527:[c]1[c]c(c(c(c1O[C])O[C])[C]=O)[C][N][N];206.0204:[c]1[c]c2c(c(c1[O])O[C])C(=O)O[C]2[N][N];299.1066:[c]1[c][c][c]c([c]1)[N][N][C]2c3[c][c]c(c(c3C(=O)O2)O[C])O[C];300.1112:[c]1[c][c][c]c([c]1)[N][N][C]2c3[c][c]c(c(c3C(=O)O2)O[C])O[C];317.1166:[c]1[c][c]c(c([c]1)[N][N][C](c2[c][c]c(c([c]2)O[C])O[C])[O])C(=O)[O];318.1206:[c]1[c][c]c(c([c]1)[N][N][C](c2[c][c]c(c([c]2)O[C])O[C])[O])C(=O)[O] 344.10083623199995 CNP0389346 C17H16N2O6 109.9916:[C5H3O3-H]+;144.0471:[C5H5N2O3+2H]+H+;153.046:[C7H6NO3]+H+;203.0436:[C10H7N2O3]+;205.0119:[C9H6N2O4-H]+;205.0527:[C10H11N2O3-2H]+;206.0204:[C9H8N2O4-2H]+;299.1066:[C16H14N2O4]+H+;300.1112:[C16H14N2O4+H]+H+;317.1166:[C16H16N2O5]+H+;318.1206:[C16H16N2O5+H]+H+ UHFFFAOYSA ARGKHSFESSBYCO 235.8888246110613 109.9916_27.3;144.0471_30.0;153.046_23.7;203.0436_32.6;205.0119_136.7;205.0527_21.0;206.0204_37.3;299.1066_136.7;300.1112_32.1;317.1166_368.1;318.1206_31.0 11 28 566 566_CNP0389346 0.9583393507037693 0.9010774348067564 InChI=1S/C20H15N3O3/c1-23-15-10-6-5-9-13(15)18(24)16(20(23)26)17-14(19(25)22-21-17)11-12-7-3-2-4-8-12/h2-11,26H,1H3,(H,22,25)/p-1 1596.0;511.0;808.0;808.0;2384.0;2077.0;1877.0;1836.0;1977.0;1061.0;1156.0;1056.0;1056.0;696.0;796.0 2 120.0802:[c]1[c][c]c(c([c]1)n[C])[c];144.0471:[c]1[c][c][c]c([c]1)[C]=[C]C(=[N])[O-];153.046:[c]1[c][c][c]c([c]1)[C]=C2[C]=NN=[C]2;158.0481:[c]1[c][c]c2c([c]1)n([C])[c][c]c2=O;168.9917:[c]([c])[c][C]=C1C([c]c=O)=NN=C1[O-];173.0155:[c][C]=C1C([c]c(n[C])[O])=NN=C1[O-];187.0026:[c]([c])[C]=C1C(c(c=O)[c][O])=NN=C1[O-];203.0436:[c]1[c]c(c(C=2[C]C(=NN2)[O-])c(n1[C])[O])=O;205.0527:[c][C]=C1C(c(c=O)c(n[C])[O])=NN=C1[O-];213.0479:[c]1[c][c]c2c([c]1)n([C])c(c([C]=N[N])c2=O)[O];223.025:[c]1[c][c]c2c([c]1)n([C])[c]c([C]=NN=[C][O-])c2=O;299.1066:[c]1[c][c][c]c([c]1)[C]=C2C([c][c]n([C])c3[c][c][c][c][c]3)=NN=C2[O-];300.1112:[c]1[c][c][c]c([c]1)[C]=C2C([c]c(n([C])c3[c][c][c][c][c]3)[O])=NN=[C]2;317.1166:[c]1[c][c][c]c([c]1)[C]=C2C([c]c(n([C])c3[c][c][c][c][c]3)[O])=NN=C2[O-];318.1206:[c]1[c][c][c]c([c]1)[C]=C2C([c]c(n([C])c3[c][c][c][c][c]3)[O])=NN=C2[O-] 344.10406488791 CNP0187005 C20H14N3O3- 120.0802:[C8H7N+2H]+H+;144.0471:[C9H6NO]+;153.046:[C10H6N2-H]+;158.0481:[C10H6NO+H]+H+;168.9917:[C9H3N2O2-2H]+;173.0155:[C8H5N3O2-2H]+;187.0026:[C9H3N2O3]+;203.0436:[C9H4N3O3]+H+;205.0527:[C9H5N3O3+H]+H+;213.0479:[C11H8N3O2-H]+;223.025:[C12H6N3O2-H]+;299.1066:[C19H12N3O]+H+;300.1112:[C19H14N3O]+;317.1166:[C19H14N3O2]+H+;318.1206:[C19H14N3O2+H]+H+ UHFFFAOYSA YKNPVDGUCFTIAY 227.83237895422175 120.0802_30.5;144.0471_30.0;153.046_23.7;158.0481_35.8;168.9917_94.6;173.0155_21.6;187.0026_126.2;203.0436_32.6;205.0527_21.0;213.0479_26.8;223.025_27.3;299.1066_136.7;300.1112_32.1;317.1166_368.1;318.1206_31.0 15 28 566 566_CNP0187005 0.9410805186667444 0.8843622533321617 InChI=1S/C19H18ClNO3/c1-11-14-8-9-16(22)15(10-21(2)3)18(14)24-19(23)17(11)12-4-6-13(20)7-5-12/h4-9,22H,10H2,1-3H3/p+1 448.0;2396.0;2032.0;1046.0;1146.0;796.0;1672.0;2032.0;1772.0;1529.0;808.0;708.0;708.0;808.0 2 109.9916:[c]1[c][c][c][c]c1Cl;120.0802:[c]([C])[c][c][c][C][N+]([C])[C];139.1106:c([C][N+]([C])[C])(c([c])[O])[c][c];144.0471:[c]1[c]c([c][c][c]1)-c([c][C])c=O;158.0481:[c]1[c]c([c][c][c]1)-c([c][C])c(=O)o;173.0155:[c]1[c]c2c([C])[c]c(=O)oc2[c]c1[O];205.0119:[c]1[c]c([c][c]c1Cl)-c2[c][c][c]oc2=O;205.0527:[c]1[c]c([c][c]c1Cl)-[c]c([C])c([c])[c]o;206.0204:[c]1[c]c([c][c]c1Cl)-c2[c][c][c]oc2=O;213.0479:[c]1[c]c2c([C])c(-[c][c])c(=O)oc2c([C])c1[O];299.1066:[c]1[c]c([c][c]c1Cl)-[c]c([C])c2[c][c]c(c([C][N+]([C])[C])[c]2)[O];300.1112:[c]1[c]c([c][c]c1Cl)-[c]c([C])c2[c][c]c(c([C][N+]([C])[C])[c]2)[O];317.1166:[c]1[c]c([c][c]c1Cl)-[c]c([C])c2[c][c]c(c([C][N+]([C])[C])c2o)[O];318.1206:[c]1[c]c([c][c]c1Cl)-[c]c([C])c2[c][c]c(c([C][N+]([C])[C])c2o)[O] 344.10479756809 CNP0064072 C19H19ClNO3+ 109.9916:[C6H4Cl-H]+;120.0802:[C8H12N-2H]+;139.1106:[C8H11NO+H]+H+;144.0471:[C10H7O]+H+;158.0481:[C10H7O2-H]+;173.0155:[C10H6O3-H]+;205.0119:[C11H4ClO2+H]+H+;205.0527:[C12H8ClO+H]+H+;206.0204:[C11H4ClO2+2H]+H+;213.0479:[C13H9O3]+;299.1066:[C18H19ClNO-H]+;300.1112:[C18H19ClNO]+;317.1166:[C18H19ClNO2]+H+;318.1206:[C18H19ClNO2+H]+H+ UHFFFAOYSA ASHFBCZFYZJHDV 223.606039005064 109.9916_27.3;120.0802_30.5;139.1106_23.7;144.0471_30.0;158.0481_35.8;173.0155_21.6;205.0119_136.7;205.0527_21.0;206.0204_37.3;213.0479_26.8;299.1066_136.7;300.1112_32.1;317.1166_368.1;318.1206_31.0 14 28 566 566_CNP0064072 0.9214467981785467 0.870862064700123 InChI=1S/C14H20N2O6S/c1-23(20,21)16-7-12-13(17)11(8-22-12)15-6-9-2-4-10(5-3-9)14(18)19/h2-5,11-13,15-17H,6-8H2,1H3,(H,18,19) 1244.0;1080.0;2032.0;1156.0;1080.0;980.0;796.0;1168.0;865.0;908.0;708.0;348.0;448.0;1430.0;1946.0 2 120.0802:[c]1[c]c([c][c][c]1)[C][N][C];120.981:[C]([C][N][S](=O)=O)[O];139.1106:[c][c]c([c])[C][N][C]([C])[C][O];144.0471:[c]1[c]c([c][c]c1[C]=O)[C][N][C];150.9811:[C]([C][N][S](=O)=O)([C][O])[O];151.9892:[C]([C][N][S](=O)=O)([C][O])[O];153.046:[C]([C][N]S([C])(=O)=O)O[C];158.0481:[c]1[c]c([c][c]c1[C]=O)[C][N][C][C];173.0155:[C]1[C]O[C]([C][N]S([C])(=O)=O)[C]1;203.0436:[C]1([C]O[C]([C][N]S([C])(=O)=O)[C]1)[N][C];205.0527:[C]1([C]O[C]([C][N]S([C])(=O)=O)[C]1)[N][C];299.1066:[c]1[c]c([c][c][c]1)[C][N][C]2[C]O[C]([C][N]S([C])(=O)=O)[C]2[O];300.1112:[c]1[c]c([c][c][c]1)[C][N][C]2[C]O[C]([C][N]S([C])(=O)=O)[C]2[O];317.1166:[c]1[c]c([c][c]c1C([O])=O)[C][N][C][C]([C]([C][N]S([C])=O)[O])[O];318.1206:[c]([c][c][C][N][C]1[C]O[C]([C][N]S([C])=O)[C]1[O])c([c])C([O])=O 344.1042073599999 CNP0005145 C14H20N2O6S 120.0802:[C8H7N+2H]+H+;120.981:[C2H4NO3S-H]+;139.1106:[C8H11NO+H]+H+;144.0471:[C9H7NO-H]+;150.9811:[C3H6NO4S-H]+;151.9892:[C3H6NO4S]+;153.046:[C4H9NO3S+H]+H+;158.0481:[C10H9NO-H]+;173.0155:[C6H9NO3S-2H]+;203.0436:[C7H13N2O3S-2H]+;205.0527:[C7H13N2O3S]+;299.1066:[C13H18N2O4S]+H+;300.1112:[C13H18N2O4S+H]+H+;317.1166:[C13H18N2O5S+2H]+H+;318.1206:[C13H19N2O5S+2H]+H+ UHFFFAOYSA XDUGBQXEKFVXLR 220.19259197647676 120.0802_30.5;120.981_40.5;139.1106_23.7;144.0471_30.0;150.9811_157.7;151.9892_26.3;153.046_23.7;158.0481_35.8;173.0155_21.6;203.0436_32.6;205.0527_21.0;299.1066_136.7;300.1112_32.1;317.1166_368.1;318.1206_31.0 15 28 566 566_CNP0005145 0.9258913977416197 0.865263481613823 InChI=1S/C22H16O4/c23-18-13-16(25-12-6-9-15-7-2-1-3-8-15)14-20-21(18)22(24)17-10-4-5-11-19(17)26-20/h1-11,13-14,23H,12H2 2648.0;1932.0;1268.0;1324.0;1520.0;1224.0;1224.0;1684.0;1572.0;1168.0;460.0;1056.0;1156.0;696.0;796.0 2 102.9709:c1([c])[c]o[c][c]c1=O;109.9916:c([c])(c([c]o)c=O)[O];120.981:c1([c]c([c]c([c]1)o)[O])[O];144.0471:[c]1[c][c][c]c([c]1)[C]=[C][C]O[c];153.046:[C]([C])Oc1[c]c([c]c([c]1)o)[O];158.0481:[c]1[c][c]c2c([c]1)oc([c])[c]c2=O;173.0155:[c]1[c][c]c2c([c]1)o[c]c([c][O])c2=O;187.0026:c1([c]c(c2c([c]1)o[c]c([c])c2=O)[O])[O];203.0436:c1([c]c(c2c([c]1)o[c]c([c])c2=O)[O])O[C];205.0527:[c]1[c][c][c]c([c]1)[C]=[C][C]Oc2[c][c][c][c][c]2;213.0479:[c]1[c][c]c2c([c]1)oc3[c][c][c]c(c3c2=O)[O];299.1066:[c]1[c][c][c]c([c]1)[C]=[C][C]Oc2[c][c][c]c([c]2)oc3[c][c][c][c][c]3;300.1112:[c]1[c][c][c]c([c]1)[C]=[C][C]Oc2[c][c][c]c([c]2)oc3[c][c][c][c][c]3;317.1166:[c]1[c][c][c]c([c]1)[C]=[C][C]Oc2[c]c([c]c([c]2)oc3[c][c][c][c][c]3)[O];318.1206:[c]1[c][c][c]c([c]1)[C]=[C][C]Oc2[c]c([c]c([c]2)oc3[c][c][c][c][c]3)[O] 344.10485899199995 CNP0387476 C22H16O4 102.9709:[C6HO2-2H]+;109.9916:[C5H2O3]+;120.981:[C6H3O3-2H]+;144.0471:[C10H9O-H]+;153.046:[C8H6O3+2H]+H+;158.0481:[C10H5O2]+H+;173.0155:[C10H5O3]+;187.0026:[C10H4O4-H]+;203.0436:[C11H6O4]+H+;205.0527:[C15H10O-H]+;213.0479:[C13H7O3+H]+H+;299.1066:[C21H14O2]+H+;300.1112:[C21H14O2+H]+H+;317.1166:[C21H16O3]+H+;318.1206:[C21H16O3+H]+H+ UHFFFAOYSA KXJYFKGWYXKESA 218.77702162252805 102.9709_32.1;109.9916_27.3;120.981_40.5;144.0471_30.0;153.046_23.7;158.0481_35.8;173.0155_21.6;187.0026_126.2;203.0436_32.6;205.0527_21.0;213.0479_26.8;299.1066_136.7;300.1112_32.1;317.1166_368.1;318.1206_31.0 15 28 566 566_CNP0387476 0.9118286802494858 0.8528446233941476 InChI=1S/C19H18ClNO3/c1-11-17(12-4-6-13(20)7-5-12)18(23)14-8-9-16(22)15(10-21(2)3)19(14)24-11/h4-9,22H,10H2,1-3H3/p+1 448.0;2032.0;2032.0;1046.0;1146.0;796.0;1672.0;2144.0;1772.0;1529.0;1056.0;1156.0;696.0;796.0 2 109.9916:[c]1[c][c][c][c]c1Cl;120.0802:[c][c][c][c][c][C][N+]([C])[C];139.1106:c([C][N+]([C])[C])(c([c])[O])[c][c];144.0471:[c]1[c]c([c][c][c]1)-c([c][C])c=O;158.0481:[c]1[c]c([c][c][c]1)-c(c([C])o)c=O;173.0155:[c]1[c]c2c([c]c([C])oc2[c]c1[O])=O;205.0119:[c]1[c]c([c][c]c1Cl)-c2[c]o[c][c]c2=O;205.0527:[c]1[c]c([c][c]c1Cl)-c([c][C])c([c][c])=O;206.0204:[c]1[c]c([c][c]c1Cl)-c2[c]o[c][c]c2=O;213.0479:[c]1[c]c2c(c(c([C])oc2c([C])c1[O])-[c][c])=O;299.1066:[c]1[c]c([c][c]c1Cl)-[c]c([C])oc2[c][c][c][c]c2[C][N+]([C])[C];300.1112:[c]1[c]c([c][c]c1Cl)-[c]c([C])oc2[c][c][c][c]c2[C][N+]([C])[C];317.1166:[c]1[c]c([c][c]c1Cl)-[c]c([C])oc2[c][c][c]c(c2[C][N+]([C])[C])[O];318.1206:[c]1[c]c([c][c]c1Cl)-[c]c([C])oc2[c][c][c]c(c2[C][N+]([C])[C])[O] 344.1047975680901 CNP0023283 C19H19ClNO3+ 109.9916:[C6H4Cl-H]+;120.0802:[C8H11N-H]+;139.1106:[C8H11NO+H]+H+;144.0471:[C10H7O]+H+;158.0481:[C10H7O2-H]+;173.0155:[C10H6O3-H]+;205.0119:[C11H4ClO2+H]+H+;205.0527:[C12H7ClO+2H]+H+;206.0204:[C11H4ClO2+2H]+H+;213.0479:[C13H9O3]+;299.1066:[C18H17ClNO]+H+;300.1112:[C18H17ClNO+H]+H+;317.1166:[C18H19ClNO2]+H+;318.1206:[C18H19ClNO2+H]+H+ UHFFFAOYSA UDWXFONPFWNBGP 215.63698292797275 109.9916_27.3;120.0802_30.5;139.1106_23.7;144.0471_30.0;158.0481_35.8;173.0155_21.6;205.0119_136.7;205.0527_21.0;206.0204_37.3;213.0479_26.8;299.1066_136.7;300.1112_32.1;317.1166_368.1;318.1206_31.0 14 28 566 566_CNP0023283 0.9007375025394765 0.8525184047392506 InChI=1S/C22H16O4/c1-2-14-7-9-15(10-8-14)13-25-16-11-18(23)21-20(12-16)26-19-6-4-3-5-17(19)22(21)24/h2-12,23H,1,13H2 2648.0;1932.0;1268.0;1324.0;1224.0;1224.0;1684.0;1572.0;1168.0;460.0;1056.0;1156.0;696.0;796.0 2 102.9709:c1([c])[c]o[c][c]c1=O;109.9916:c([c])(c([c]o)c=O)[O];120.981:c1([c]c([c]c([c]1)o)[O])[O];144.0471:[C](=[C])c1[c][c]c([c][c]1)[C]O[c];158.0481:[c]1[c][c]c2c([c]1)oc([c])[c]c2=O;173.0155:[c]1[c][c]c2c([c]1)o[c]c([c][O])c2=O;187.0026:c1([c]c(c2c([c]1)o[c]c([c])c2=O)[O])[O];203.0436:c1([c]c(c2c([c]1)o[c]c([c])c2=O)[O])O[C];205.0527:[C](=[C])c1[c][c]c([c][c]1)[C]Oc2[c][c][c][c][c]2;213.0479:[c]1[c][c]c2c([c]1)oc3[c][c][c]c(c3c2=O)[O];299.1066:[C](=[C])c1[c][c]c([c][c]1)[C]Oc2[c][c][c]c([c]2)oc3[c][c][c][c][c]3;300.1112:[C](=[C])c1[c][c]c([c][c]1)[C]Oc2[c][c][c]c([c]2)oc3[c][c][c][c][c]3;317.1166:[C](=[C])c1[c][c]c([c][c]1)[C]Oc2[c]c([c]c([c]2)oc3[c][c][c][c][c]3)[O];318.1206:[C](=[C])c1[c][c]c([c][c]1)[C]Oc2[c]c([c]c([c]2)oc3[c][c][c][c][c]3)[O] 344.10485899199995 CNP0110256 C22H16O4 102.9709:[C6HO2-2H]+;109.9916:[C5H2O3]+;120.981:[C6H3O3-2H]+;144.0471:[C10H9O-H]+;158.0481:[C10H5O2]+H+;173.0155:[C10H5O3]+;187.0026:[C10H4O4-H]+;203.0436:[C11H6O4]+H+;205.0527:[C15H10O-H]+;213.0479:[C13H7O3+H]+H+;299.1066:[C21H14O2]+H+;300.1112:[C21H14O2+H]+H+;317.1166:[C21H16O3]+H+;318.1206:[C21H16O3+H]+H+ UHFFFAOYSA LEMGDXVLBAMAFN 215.55450036950052 102.9709_32.1;109.9916_27.3;120.981_40.5;144.0471_30.0;158.0481_35.8;173.0155_21.6;187.0026_126.2;203.0436_32.6;205.0527_21.0;213.0479_26.8;299.1066_136.7;300.1112_32.1;317.1166_368.1;318.1206_31.0 14 28 566 566_CNP0110256 0.9017262340817992 0.8374393265755756 InChI=1S/C17H18N2O6/c20-14-2-1-10(9-15(14)21)3-5-18-6-4-11-7-12(16(22)23)19-13(8-11)17(24)25/h1-2,4,6-7,9,13,18,20-21H,3,5,8H2,(H,22,23)(H,24,25)/p-2 1156.0;1572.0;1256.0;1244.0;908.0;908.0;865.0;908.0;708.0;348.0;448.0;1224.0;1324.0 2 109.9916:[C]([C]=N[C]C(=O)[O])=O;120.0802:[c][c]c([C][C][N][C]=[C])[c];122.9858:[C]([C])(C(=O)[O])N=[C][C]=O;151.9892:[C]=[C]C(C([O])=O)=N[C]C(=O)[O];153.046:[C]1=[C]C([C]=O)=N[C]([C]1)C(=O)[O];158.0481:[c]1[c]c([C][C][N][C]=[C])[c]c([c]1)[O-];173.0155:[C]=[C]C1=[C]C([C]=O)=N[C]([C]1)C(=O)[O];203.0436:[C](=[C]C1=[C]C([C]=O)=N[C]([C]1)C(=O)[O])[N][C];205.0527:[C](=[C]C1=[C]C([C]=O)=N[C]([C]1)C(=O)[O])[N][C];299.1066:[c]1[c]c([C][C][N][C]=[C]C2=[C][C]=N[C]([C]2)C(=O)[O])[c]c(c1[O-])[O-];300.1112:[c]1[c]c([C][C][N][C]=[C]C2=[C][C]=N[C]([C]2)C(=O)[O])[c]c(c1[O-])[O-];317.1166:[c][c]c([C][C][N][C]=[C]C1=[C]C(C([O])=O)=N[C]([C]1)C(=O)[O])[c][c][O-];318.1206:[c][c]c([C][C][N][C]=[C]C1=[C]C(C([O])=O)=N[C]([C]1)C(=O)[O])[c][c][O-] 344.10193339181995 CNP0229615 C17H16N2O6-2 109.9916:[C4HNO3-H]+;120.0802:[C8H10N]+;122.9858:[C5H3NO3-2H]+;151.9892:[C6H4NO4-2H]+;153.046:[C7H4NO3+2H]+H+;158.0481:[C10H10NO-2H]+;173.0155:[C9H5NO3-2H]+;203.0436:[C10H9N2O3-2H]+;205.0527:[C10H9N2O3]+;299.1066:[C16H14N2O4]+H+;300.1112:[C16H14N2O4+H]+H+;317.1166:[C16H16N2O5]+H+;318.1206:[C16H16N2O5+H]+H+ UHFFFAOYSA OBOHVTYKFOAOLV 211.7418399723356 109.9916_27.3;120.0802_30.5;122.9858_37.9;151.9892_26.3;153.046_23.7;158.0481_35.8;173.0155_21.6;203.0436_32.6;205.0527_21.0;299.1066_136.7;300.1112_32.1;317.1166_368.1;318.1206_31.0 13 28 566 566_CNP0229615 0.9022893867583626 0.8321915615331232 InChI=1S/C22H16O4/c23-18-11-17(25-14-15-7-3-1-4-8-15)12-21-22(18)19(24)13-20(26-21)16-9-5-2-6-10-16/h1-13,23H,14H2 2648.0;1932.0;1268.0;1324.0;2032.0;1584.0;1684.0;1572.0;1772.0;808.0;1056.0;1156.0;696.0;796.0 2 102.9709:c1([c]c(-[c])o[c][c]1)=O;109.9916:c([c])(c([c][O])c=O)o;120.981:c1([c]c([c]c([c]1)o)[O])[O];144.0471:[c]1[c][c][c]c([c]1)[C]Oc([c])[c];158.0481:[c]([c])[c][C]Oc1[c]c([c][c][c]1)[O];173.0155:[c]1[c]c(c2c([c]c(-[c])oc2[c]1)=O)[O];187.0026:c1([c]c(c2c([c]c(-[c])oc2[c]1)=O)[O])[O];203.0436:c1([c]c(c2c([c]c(-[c])oc2[c]1)=O)[O])O[C];205.0527:c1([c]c(c2c([c]c(-[c])oc2[c]1)=O)[O])O[C];213.0479:[c]1[c][c][c]c([c]1)[C]Oc2[c]c([c]c([c]2)o)[O];299.1066:[c]1[c][c][c]c([c]1)[C]Oc2[c][c][c]c([c]2)oc([c])-c3[c][c][c][c][c]3;300.1112:[c]1[c][c][c]c([c]1)[C]Oc2[c][c][c]c([c]2)oc([c])-c3[c][c][c][c][c]3;317.1166:[c]1[c][c][c]c([c]1)[C]Oc2[c]c([c]c([c]2)oc([c])-c3[c][c][c][c][c]3)[O];318.1206:[c]1[c][c][c]c([c]1)[C]Oc2[c]c([c]c([c]2)oc([c])-c3[c][c][c][c][c]3)[O] 344.104858992 CNP0361193 C22H16O4 102.9709:[C6HO2-2H]+;109.9916:[C5H2O3]+;120.981:[C6H3O3-2H]+;144.0471:[C10H9O-H]+;158.0481:[C10H7O2-H]+;173.0155:[C10H4O3]+H+;187.0026:[C10H4O4-H]+;203.0436:[C11H6O4]+H+;205.0527:[C11H6O4+2H]+H+;213.0479:[C13H10O3-H]+;299.1066:[C21H14O2]+H+;300.1112:[C21H14O2+H]+H+;317.1166:[C21H16O3]+H+;318.1206:[C21H16O3+H]+H+ UHFFFAOYSA HIYMWHBMOOSAEF 210.41497199447844 102.9709_32.1;109.9916_27.3;120.981_40.5;144.0471_30.0;158.0481_35.8;173.0155_21.6;187.0026_126.2;203.0436_32.6;205.0527_21.0;213.0479_26.8;299.1066_136.7;300.1112_32.1;317.1166_368.1;318.1206_31.0 14 28 566 566_CNP0361193 0.8884082314172002 0.8226024606476627 InChI=1S/C22H16O4/c1-25-17-10-7-15(8-11-17)21-20(14-5-3-2-4-6-14)18-12-9-16(23)13-19(18)26-22(21)24/h2-13,23H,1H3 1920.0;2120.0;1920.0;2396.0;1156.0;1256.0;1168.0;1068.0;1572.0;808.0;708.0;708.0;808.0 2 109.9916:[c]([c]c([c])oc=O)[O];120.981:[c]([c]c([c][c])oc=O)[O];144.0471:[c]1[c]c([c][c]c1O[C])-[c][c]-[c];153.046:[c]([c][c]-[c]c(=O)o)c([c])O[C];158.0481:[c]1[c]c([c][c]c1O[C])-c([c])c=O;173.0155:[c]1[c]c([c][c]c1O[C])-c([c])c(=O)o;203.0436:[c]1[c][c][c]c([c]1)-[c]c(-c2[c][c][c][c][c]2)c=O;205.0527:[c]1[c][c][c]c([c]1)-[c]c(-c2[c][c][c][c][c]2)c=O;213.0479:[c]1[c]c([c][c]c1O[C])-c2[c]c([c])[c]oc2=O;299.1066:[c]1[c][c][c]c([c]1)-c(c2[c][c]c([c][c]2)[O])[c]-c3[c][c]c([c][c]3)O[C];300.1112:[c]1[c][c][c]c([c]1)-c(c2[c][c]c([c][c]2)[O])[c]-c3[c][c]c([c][c]3)O[C];317.1166:[c]1[c][c][c]c([c]1)-c(c2[c][c]c([c]c2o)[O])[c]-c3[c][c]c([c][c]3)O[C];318.1206:[c]1[c][c][c]c([c]1)-c(c2[c][c]c([c]c2o)[O])[c]-c3[c][c]c([c][c]3)O[C] 344.10485899199995 CNP0047908 C22H16O4 109.9916:[C5H2O3]+;120.981:[C6H3O3-2H]+;144.0471:[C10H7O]+H+;153.046:[C8H6O3+2H]+H+;158.0481:[C10H7O2-H]+;173.0155:[C10H7O3-2H]+;203.0436:[C15H8O-H]+;205.0527:[C15H8O]+H+;213.0479:[C13H8O3]+H+;299.1066:[C21H16O2-H]+;300.1112:[C21H16O2]+;317.1166:[C21H16O3]+H+;318.1206:[C21H16O3+H]+H+ UHFFFAOYSA RUNKFNRKRKBFRU 207.99042158141097 109.9916_27.3;120.981_40.5;144.0471_30.0;153.046_23.7;158.0481_35.8;173.0155_21.6;203.0436_32.6;205.0527_21.0;213.0479_26.8;299.1066_136.7;300.1112_32.1;317.1166_368.1;318.1206_31.0 13 28 566 566_CNP0047908 0.8769191055964254 0.8193340485862909 InChI=1S/C17H16N2O6/c1-2-23-17(22)13-12(9-3-5-19-6-4-9)15-14(25-16(13)18)11(21)7-10(8-20)24-15/h3-7,12,20H,2,8,18H2,1H3 1056.0;1068.0;1520.0;1168.0;2132.0;1256.0;1056.0;1256.0;1068.0;1056.0;1156.0;696.0;796.0 2 109.9916:[c]1[c]c(c([c]o1)[O])=O;120.981:c1([c]c(c([c]o1)[O])=O)[C];153.046:c1([c]c(c([c]o1)O[C][N])=O)[C];158.0481:[c]1[c]c([c][c]n1)[C]C(=[C][N])[C]=O;173.0155:c([c])([c])[C]c1[c]c([c]c([C][O])o1)=O;203.0436:[c]1[c]c([c][c]n1)[C]C(=C([N])[O])C(=O)O[C];205.0527:[c]1[c]c([c][c]n1)[C]C(=C([N])[O])C(=O)O[C];206.0204:c1([c]c(c([c]o1)OC(=[C][C]=O)[N])=O)[C][O];213.0479:[c]1[c]c([c][c]n1)[C]c2c(c([c]c([C])o2)=O)[O];299.1066:[C]([C])OC(C=1[C](c2[c][c]n[c][c]2)c([c]OC1[N])oc([c])[C])=O;300.1112:[C]([C])OC(C=1[C](c2[c][c]n[c][c]2)c([c]OC1[N])oc([c])[C])=O;317.1166:[C]([C])OC(C=1[C](c2[c][c]n[c][c]2)c([c]OC1[N])oc([c])[C][O])=O;318.1206:[C]([C])OC(C=1[C](c2[c][c]n[c][c]2)c([c]OC1[N])oc([c])[C][O])=O 344.100836232 CNP0321563 C17H16N2O6 109.9916:[C5HO3]+H+;120.981:[C6HO3]+;153.046:[C7H4NO3+2H]+H+;158.0481:[C9H7N2O-H]+;173.0155:[C10H7O3-2H]+;203.0436:[C10H9N2O3-2H]+;205.0527:[C10H9N2O3]+;206.0204:[C9H6NO5-2H]+;213.0479:[C12H6NO3]+H+;299.1066:[C16H14N2O4]+H+;300.1112:[C16H14N2O4+H]+H+;317.1166:[C16H16N2O5]+H+;318.1206:[C16H16N2O5+H]+H+ UHFFFAOYSA CGDIUDWDJCPVFQ 207.16402191077145 109.9916_27.3;120.981_40.5;153.046_23.7;158.0481_35.8;173.0155_21.6;203.0436_32.6;205.0527_21.0;206.0204_37.3;213.0479_26.8;299.1066_136.7;300.1112_32.1;317.1166_368.1;318.1206_31.0 13 28 566 566_CNP0321563 0.8839479211566418 0.8193340485862909 InChI=1S/C17H16N2O6/c1-2-23-17(22)13-12(9-4-3-5-19-7-9)15-14(25-16(13)18)11(21)6-10(8-20)24-15/h3-7,12,20H,2,8,18H2,1H3 1056.0;1068.0;1520.0;1168.0;2132.0;1256.0;1056.0;1256.0;1068.0;1056.0;1156.0;696.0;796.0 2 109.9916:[c]1[c]c(c([c]o1)[O])=O;120.981:c1([c]c(c([c]o1)[O])=O)[C];153.046:c1([c]c(c([c]o1)O[C][N])=O)[C];158.0481:[c]1[c][c]n[c]c1[C]C(=[C][N])[C]=O;173.0155:[c]([c])[c][C]c1[c]c([c]c([C][O])o1)=O;203.0436:[c]1[c][c]n[c]c1[C]C(=C([N])[O])C(=O)O[C];205.0527:[c]1[c][c]n[c]c1[C]C(=C([N])[O])C(=O)O[C];206.0204:c1([c]c(c([c]o1)OC(=[C][C]=O)[N])=O)[C][O];213.0479:[c]1[c][c]n[c]c1[C]c2c(c([c]c([C])o2)=O)[O];299.1066:[C]([C])OC(C=1[C](c2[c][c][c]n[c]2)c([c]OC1[N])oc([c])[C])=O;300.1112:[C]([C])OC(C=1[C](c2[c][c][c]n[c]2)c([c]OC1[N])oc([c])[C])=O;317.1166:[C]([C])OC(C=1[C](c2[c][c][c]n[c]2)c([c]OC1[N])oc([c])[C][O])=O;318.1206:[C]([C])OC(C=1[C](c2[c][c][c]n[c]2)c([c]OC1[N])oc([c])[C][O])=O 344.100836232 CNP0321955 C17H16N2O6 109.9916:[C5HO3]+H+;120.981:[C6HO3]+;153.046:[C7H4NO3+2H]+H+;158.0481:[C9H7N2O-H]+;173.0155:[C10H7O3-2H]+;203.0436:[C10H9N2O3-2H]+;205.0527:[C10H9N2O3]+;206.0204:[C9H6NO5-2H]+;213.0479:[C12H6NO3]+H+;299.1066:[C16H14N2O4]+H+;300.1112:[C16H14N2O4+H]+H+;317.1166:[C16H16N2O5]+H+;318.1206:[C16H16N2O5+H]+H+ UHFFFAOYSA BWIORMZTMCRQFF 207.16402191077145 109.9916_27.3;120.981_40.5;153.046_23.7;158.0481_35.8;173.0155_21.6;203.0436_32.6;205.0527_21.0;206.0204_37.3;213.0479_26.8;299.1066_136.7;300.1112_32.1;317.1166_368.1;318.1206_31.0 13 28 566 566_CNP0321955 0.8843268899429813 0.8140423036419181 InChI=1S/C17H16N2O6/c20-14-7-10-2-4-19(13(10)8-15(14)21)3-1-9-5-11(16(22)23)18-12(6-9)17(24)25/h1,3,5,7-8,12H,2,4,6H2,(H4,20,21,22,23,24,25) 1013.0;1520.0;1936.0;1256.0;348.0;448.0;708.0;1213.0;1324.0;1072.0;696.0;1213.0 2 109.9916:[C]([C][N][C]C(=O)[O])=O;120.0802:[C]([C])=[N+]1[C][C]c([c])c1[c];122.9858:C(=[C])([C]=O)[N][C]C(=O)[O];144.0471:[C]1[C]c2[c]c([c][c]c2[N+]1=[C])[O-];153.046:[C]1[C]=C([C]=O)[N][C]([C]1)C(=O)[O];158.0481:C(=[C])(C(=O)[O])[N][C]([C])C(=O)[O];203.0436:[C]([C]=C1[C]=C([C]=O)[N][C]([C]1)C(=O)[O])=[N+][C];205.0527:[C]([C]=C1[C]=C([C]=O)[N][C]([C]1)C(=O)[O])=[N+][C];299.1066:[C]([C]=C1[C]=[C][N][C]([C]1)C(=O)[O])=[N+]2[C][C]c3[c]c(c([c]c32)[O])[O-];300.1112:[C]([C]=C1[C]=[C][N][C]([C]1)C(=O)[O])=[N+]2[C][C]c3[c]c(c([c]c32)[O])[O-];317.1166:[C]([C]=C1[C]=C(C(=O)[O])[N][C]([C]1)C(=O)[O])=[N+]c2[c]c([c][c]c2[C])[O];318.1206:[C]([C]=C1[C]=C(C(=O)[O])[N][C]([C]1)C(=O)[O])=[N+]2[C][C]c([c])c2[c][c][O] 344.100836232 CNP0071641 C17H16N2O6 109.9916:[C4H2NO3-2H]+;120.0802:[C8H8N+H]+H+;122.9858:[C5H3NO3-2H]+;144.0471:[C9H6NO]+;153.046:[C7H5NO3+H]+H+;158.0481:[C6H7NO4]+H+;203.0436:[C10H9N2O3-2H]+;205.0527:[C10H9N2O3]+;299.1066:[C16H14N2O4]+H+;300.1112:[C16H14N2O4+H]+H+;317.1166:[C16H14N2O5+2H]+H+;318.1206:[C16H16N2O5+H]+H+ UHFFFAOYSA GHQCCRRSVBDNAW 205.82603386121608 109.9916_27.3;120.0802_30.5;122.9858_37.9;144.0471_30.0;153.046_23.7;158.0481_35.8;203.0436_32.6;205.0527_21.0;299.1066_136.7;300.1112_32.1;317.1166_368.1;318.1206_31.0 12 28 566 566_CNP0071641 0.8872926114683947 0.806043254520566 InChI=1S/C22H16O4/c1-14(21(23)15-7-3-2-4-8-15)25-16-11-12-18-17-9-5-6-10-19(17)22(24)26-20(18)13-16/h2-14H,1H3 2648.0;2020.0;460.0;808.0;708.0;2032.0;708.0;808.0;1224.0;1584.0;1920.0 2 102.9709:[c]1[c]c([c])c(=O)o[c]1;144.0471:[c]1[c][c]c(c([c])c([c])o)[c][c]1;158.0481:[c]1[c][c]c2c([c])[c]oc(c2[c]1)=O;173.0155:[c]1[c]c([c]c2c1c([c])[c]c(=O)o2)[O];203.0436:[c]1[c]c([c]c([c]1)oc=O)O[C]([C])C([c])=O;205.0527:[c]1[c]c([c]c([c]1)oc=O)O[C]([C])C([c])=O;213.0479:[c]1[c][c]c2c3[c][c]c([c]c3oc(c2[c]1)=O)[O];299.1066:[c]1[c][c][c]c([c]1)C([C]([C])Oc2[c][c]c(c3[c][c][c][c][c]3)[c][c]2)=O;300.1112:[c]1[c][c][c]c([c]1)C([C]([C])Oc2[c][c]c(c3[c][c][c][c][c]3)[c][c]2)=O;317.1166:[c]1[c][c][c]c([c]1)C([C]([C])Oc2[c][c]c(c3[c][c][c][c][c]3)c([c]2)o)=O;318.1206:[c]1[c][c][c]c([c]1)C([C]([C])Oc2[c][c]c(c3[c][c][c][c][c]3)c([c]2)o)=O 344.104858992 CNP0366476 C22H16O4 102.9709:[C6HO2-2H]+;144.0471:[C10H6O+H]+H+;158.0481:[C10H5O2]+H+;173.0155:[C10H4O3]+H+;203.0436:[C11H7O4]+;205.0527:[C11H7O4+H]+H+;213.0479:[C13H7O3+H]+H+;299.1066:[C21H16O2-H]+;300.1112:[C21H16O2]+;317.1166:[C21H16O3]+H+;318.1206:[C21H16O3+H]+H+ UHFFFAOYSA JHUSXEHEXJRWJI 203.8035191246439 102.9709_32.1;144.0471_30.0;158.0481_35.8;173.0155_21.6;203.0436_32.6;205.0527_21.0;213.0479_26.8;299.1066_136.7;300.1112_32.1;317.1166_368.1;318.1206_31.0 11 28 566 566_CNP0366476 0.8761069437379606 0.8057565839129908 InChI=1S/C17H16N2O6/c1-19-5-4-9-10(7-18-16(21)11-3-2-6-23-11)14-15(25-8-24-14)13(20)12(9)17(19)22/h2-3,6,20H,4-5,7-8H2,1H3,(H,18,21) 915.0;1672.0;1416.0;720.0;820.0;653.0;753.0;1977.0;1989.0;1115.0 2 109.9916:c1([c])c([c][O])O[C]O1;153.046:[C][C][c][c]c(c1[c]O[C]O1)[O];158.0481:c([c]C([N][C])=O)([c]O[C][O])[O];203.0436:[C][C]c1c([C])c2c(c(c1[C]=O)[O])O[C]O2;205.0527:[C][C]c1c([C])c2c(c(c1[C]=O)[O])O[C]O2;213.0479:[c]1[c][c]oc1C([N][C]c2[c][c]c([c][c]2)[O])=O;299.1066:[c]1[c][c]oc1C([N][C]c2c3[C][C]N([C])C(c3c([c][c]2)[O])=O)=O;300.1112:[c]1[c][c]oc1C([N][C]c2c3[C][C]N([C])C(c3c([c][c]2)[O])=O)=O;317.1166:[c]1[c][c]oc1C([N][C]c2c([C][C][N][C])[c]c(c3c2O[C]O3)[O])=O;318.1206:[c]1[c][c]oc1C([N][C]c2c([C][C][N][C])[c]c(c3c2O[C]O3)[O])=O 344.10083623199995 CNP0413755 C17H16N2O6 109.9916:[C5H3O3-H]+;153.046:[C8H7O3+H]+H+;158.0481:[C6H6NO4+H]+H+;203.0436:[C11H9O4-2H]+;205.0527:[C11H9O4]+;213.0479:[C12H7NO3]+;299.1066:[C16H14N2O4]+H+;300.1112:[C16H14N2O4+H]+H+;317.1166:[C16H16N2O5]+H+;318.1206:[C16H16N2O5+H]+H+ UHFFFAOYSA OLGXIHMDNRLIMD 203.7310360682747 109.9916_27.3;153.046_23.7;158.0481_35.8;203.0436_32.6;205.0527_21.0;213.0479_26.8;299.1066_136.7;300.1112_32.1;317.1166_368.1;318.1206_31.0 10 28 566 566_CNP0413755 0.8890652500331244 0.7872109367213539 InChI=1S/C22H16O4/c23-22-19-11-10-18(25-12-4-8-16-6-2-1-3-7-16)14-20(19)26-21(22)15-17-9-5-13-24-17/h1-11,13-15H,12H2 1932.0;2132.0;1324.0;1156.0;796.0;1815.0;1684.0;1903.0;460.0;2075.0;2075.0;696.0;796.0 2 109.9916:[c]([C]=C([C]=O)[O])o[c];120.981:c([c])([C]=C([C]=O)[O])o[c];144.0471:[c]1[c][c][c]c([c]1)[C]=[C][C]O[c];158.0481:[C]=[C][C]Oc1[c][c]c([c][c]1)[C]=O;173.0155:[c]1[c]c([c]c2c1C(C(=[C])O2)=O)O[C];187.0026:[c]1[c]c([c]c2c1C(C(=[C][c]o)O2)=O)[O];203.0436:[c]1[c]c([c]c2c1C(C(=[C][c]o[c])O2)=O)[O];205.0527:[c]1[c]c([c]c2c1C(C(=[C][c]o)O2)=O)O[C];213.0479:[c]1[c][c]oc1[C]=C2C(c3[c][c][c][c]c3O2)=O;299.1066:[c]1[c][c][c]c([c]1)[C]=[C][C]Oc2[c][c]c([c][c]2)C([C]=[C][c][c][c])=O;300.1112:[c]1[c][c][c]c([c]1)[C]=[C][C]Oc2[c][c]c([c][c]2)C([C]=[C][c][c][c])=O;317.1166:[c]1[c][c][c]c([c]1)[C]=[C][C]Oc2[c][c][c]c([c]2)O[C]=[C]c3[c][c][c]o3;318.1206:[c]1[c][c][c]c([c]1)[C]=[C][C]Oc2[c][c][c]c([c]2)O[C]=[C]c3[c][c][c]o3 344.10485899199995 CNP0330873 C22H16O4 109.9916:[C5H2O3]+;120.981:[C6H3O3-2H]+;144.0471:[C10H9O-H]+;158.0481:[C10H7O2-H]+;173.0155:[C10H6O3-H]+;187.0026:[C10H4O4-H]+;203.0436:[C11H5O4+H]+H+;205.0527:[C11H6O4+2H]+H+;213.0479:[C13H7O3+H]+H+;299.1066:[C21H15O2]+;300.1112:[C21H15O2]+H+;317.1166:[C21H16O3]+H+;318.1206:[C21H16O3+H]+H+ UHFFFAOYSA ORSHCLMWDKCYND 199.0418731221152 109.9916_27.3;120.981_40.5;144.0471_30.0;158.0481_35.8;173.0155_21.6;187.0026_126.2;203.0436_32.6;205.0527_21.0;213.0479_26.8;299.1066_136.7;300.1112_32.1;317.1166_368.1;318.1206_31.0 13 28 566 566_CNP0330873 0.8635498284083815 0.7857334732738886 InChI=1S/C22H16O4/c23-18-9-6-16(7-10-18)20-12-17-8-11-19(13-21(17)26-22(20)24)25-14-15-4-2-1-3-5-15/h1-13,23H,14H2 1256.0;2648.0;1224.0;2396.0;808.0;1324.0;708.0;708.0;808.0;1684.0;796.0 2 102.9709:[c]1[c]c(-[c])c(=O)o[c]1;120.981:[c]([c][c]-[c]c(=O)o)[c][O];144.0471:[c]1[c][c][c]c([c]1)[C]Oc([c])[c];158.0481:[c]1[c]c2[c]c(-[c])c(=O)oc2[c][c]1;173.0155:[c]1[c]c2[c][c]c(=O)oc2[c]c1O[C];205.0527:[c]1[c][c][c]c([c]1)[C]Oc2[c][c]c([c][c])[c][c]2;213.0479:[c]1[c]c([c][c]c1[O])-c2[c]c([c])c([c])oc2=O;299.1066:[c]1[c][c][c]c([c]1)[C]Oc2[c][c]c([c][c]-c3[c][c]c([c][c]3)[O])[c][c]2;300.1112:[c]1[c][c][c]c([c]1)[C]Oc2[c][c]c([c][c]-c3[c][c]c([c][c]3)[O])[c][c]2;317.1166:[c]1[c][c][c]c([c]1)[C]Oc2[c][c]c([c][c]-c3[c][c]c([c][c]3)[O])c([c]2)o;318.1206:[c]1[c][c][c]c([c]1)[C]Oc2[c][c]c([c][c]-c3[c][c]c([c][c]3)[O])c([c]2)o 344.10485899199995 CNP0154380 C22H16O4 102.9709:[C6HO2-2H]+;120.981:[C6H3O3-2H]+;144.0471:[C10H9O-H]+;158.0481:[C10H4O2+H]+H+;173.0155:[C10H6O3-H]+;205.0527:[C15H11O-2H]+;213.0479:[C13H8O3]+H+;299.1066:[C21H16O2-H]+;300.1112:[C21H16O2]+;317.1166:[C21H16O3]+H+;318.1206:[C21H16O3+H]+H+ UHFFFAOYSA NDDPSLVZNAXHGT 198.6683047704384 102.9709_32.1;120.981_40.5;144.0471_30.0;158.0481_35.8;173.0155_21.6;205.0527_21.0;213.0479_26.8;299.1066_136.7;300.1112_32.1;317.1166_368.1;318.1206_31.0 11 28 566 566_CNP0154380 0.8569980700424447 0.7834631922966061 InChI=1S/C22H16O4/c1-2-15-5-7-16(8-6-15)14-25-18-9-10-19-20(12-18)26-21(22(19)23)13-17-4-3-11-24-17/h2-13H,1,14H2 1932.0;2132.0;1324.0;1815.0;796.0;1815.0;1684.0;1903.0;460.0;2075.0;2075.0;696.0;796.0 2 109.9916:[c]([C]=C([C]=O)[O])o[c];120.981:c([c])([C]=C([C]=O)[O])o[c];144.0471:[C](=[C])c1[c][c]c([c][c]1)[C]O[c];158.0481:[c]1[c][c][c]c2c1C(C(=[C][c])O2)=O;173.0155:[c]1[c]c([c]c2c1C(C(=[C])O2)=O)O[C];187.0026:[c]1[c]c([c]c2c1C(C(=[C][c]o)O2)=O)[O];203.0436:[c]1[c]c([c]c2c1C(C(=[C][c]o[c])O2)=O)[O];205.0527:[c]1[c]c([c]c2c1C(C(=[C][c]o)O2)=O)O[C];213.0479:[c]1[c][c]oc1[C]=C2C(c3[c][c][c][c]c3O2)=O;299.1066:[C](=[C])c1[c][c]c([c][c]1)[C]Oc2[c][c]c([c][c]2)C([C]=[C][c][c][c])=O;300.1112:[C](=[C])c1[c][c]c([c][c]1)[C]Oc2[c][c]c([c][c]2)C([C]=[C][c][c][c])=O;317.1166:[C](=[C])c1[c][c]c([c][c]1)[C]Oc2[c][c][c]c([c]2)O[C]=[C]c3[c][c][c]o3;318.1206:[C](=[C])c1[c][c]c([c][c]1)[C]Oc2[c][c][c]c([c]2)O[C]=[C]c3[c][c][c]o3 344.10485899199995 CNP0117293 C22H16O4 109.9916:[C5H2O3]+;120.981:[C6H3O3-2H]+;144.0471:[C10H9O-H]+;158.0481:[C10H4O2+H]+H+;173.0155:[C10H6O3-H]+;187.0026:[C10H4O4-H]+;203.0436:[C11H5O4+H]+H+;205.0527:[C11H6O4+2H]+H+;213.0479:[C13H7O3+H]+H+;299.1066:[C21H15O2]+;300.1112:[C21H15O2]+H+;317.1166:[C21H16O3]+H+;318.1206:[C21H16O3+H]+H+ UHFFFAOYSA SRHKGEZDUNWYSJ 198.09427694999948 109.9916_27.3;120.981_40.5;144.0471_30.0;158.0481_35.8;173.0155_21.6;187.0026_126.2;203.0436_32.6;205.0527_21.0;213.0479_26.8;299.1066_136.7;300.1112_32.1;317.1166_368.1;318.1206_31.0 13 28 566 566_CNP0117293 0.8625482316313945 0.7827789989888749 InChI=1S/C17H16N2O6/c1-25-12-6-5-9(7-20)16-15(12)18-14-10(17(23)24)3-2-4-11(14)19(16)13(22)8-21/h2-6,18,20-21H,7-8H2,1H3,(H,23,24) 2548.0;1070.0;2448.0;2034.0;348.0;448.0;2067.0;2167.0;2034.0;1834.0;1170.0;1672.0 2 151.9892:C([C][O])([N][c][c][c]C(=O)[O])=O;153.046:c([c])([C][O])c([c])[N]C([C][O])=O;173.0155:[c]1[c][c]c([c]c1C(=O)[O])[N]C([C])=O;203.0436:[c]1[c][c]c2c(c1C(=O)[O])[N][c][c]N2[C]=O;205.0119:c([c])(c1[c]N(C([C][O])=O)[c][c][N]1)C(=O)[O];205.0527:[c]1[c]c([C])c(c(c1O[C])[N])[N]C([C][O])=O;206.0204:c([c])(c1[c]N(C([C][O])=O)[c][c][N]1)C(=O)[O];213.0479:[c]1[c][c][c]c(c1C(=O)[O])[N][c][c]c([c])[C][O];299.1066:[c]1[c][c]c2c([c]1)[N]c3c([c][c]c([C][O])c3N2C([C][O])=O)O[C];300.1112:[c]1[c][c]c2c([c]1)[N]c3c([c][c]c([C][O])c3N2C([C][O])=O)O[C];317.1166:[c]1[c]c([C][O])c2c(c1O[C])[N]c(c([c])C(=O)[O])c([c])N2[C][C][O];318.1206:[c]1[c]c([C][O])c2c(c1O[C])[N]c(c([c])C(=O)[O])c([c])N2[C][C][O] 344.10083623199995 CNP0144696 C17H16N2O6 151.9892:[C6H4NO4-2H]+;153.046:[C7H7NO3]+;173.0155:[C9H5NO3-2H]+;203.0436:[C10H5N2O3+H]+H+;205.0119:[C9H6N2O4-H]+;205.0527:[C10H10N2O3-H]+;206.0204:[C9H6N2O4]+;213.0479:[C12H9NO3-2H]+;299.1066:[C16H14N2O4]+H+;300.1112:[C16H14N2O4+H]+H+;317.1166:[C16H15N2O5+H]+H+;318.1206:[C16H15N2O5+2H]+H+ UHFFFAOYSA UPHHRLMPMZJQIP 197.92128250696544 151.9892_26.3;153.046_23.7;173.0155_21.6;203.0436_32.6;205.0119_136.7;205.0527_21.0;206.0204_37.3;213.0479_26.8;299.1066_136.7;300.1112_32.1;317.1166_368.1;318.1206_31.0 12 28 566 566_CNP0144696 0.8600133157747584 0.7825719334363976 InChI=1S/C14H20N2O6S/c1-16-5-3-9-10(7-16)11(20-2)12-13(22-8-21-12)14(9)23(18,19)15-4-6-17/h15,17H,3-8H2,1-2H3 1772.0;1224.0;2020.0;2020.0;1684.0;1324.0;1889.0;1224.0;1672.0;720.0;820.0;1375.0;2032.0 2 102.9709:[N]([C])S([c])(=O)=O;139.1106:[C]1[C][c]c([C]N1[C])[c]O[C];153.046:[c]([C])[c]c(c1[c]O[C]O1)O[C];173.0155:[C]([C][N]S([c]c([C])[c])(=O)=O)[O];187.0026:[C][C][N]S([c]c1[c]O[C]O1)(=O)=O;205.0119:[C]([C][N]S([c]c1[c]O[C]O1)(=O)=O)[O];205.0527:[C][C][c]c([c][O])S([N][C][C][O])(=O)=O;206.0204:[C]([C][N]S([c]c1[c]O[C]O1)(=O)=O)[O];213.0479:[C]1[C]c(c([C]N1[C])[c]O[C])[c][S](=O)=O;299.1066:[C]1[C]c2c([C]N1[C])c([c][c]c2S([N][C][C][O])(=O)=O)O[C];300.1112:[C]1[C]c2c([C]N1[C])c([c][c]c2S([N][C][C][O])(=O)=O)O[C];317.1166:[C]([C][N]S(c1c([C])c([C][N][C])c(c2c1O[C]O2)O[C])=O)[O];318.1206:[C]([C][N]S(c(c([C])c([C]N([C])[C])[c]O[C])[c]O[C])(=O)=O)[O] 344.10420736000003 CNP0397320 C14H20N2O6S 102.9709:[C2H3NO2S-2H]+;139.1106:[C8H12NO]+H+;153.046:[C8H7O3+H]+H+;173.0155:[C6H8NO3S-H]+;187.0026:[C6H6NO4S-H]+;205.0119:[C6H8NO5S-H]+;205.0527:[C7H10NO4S]+H+;206.0204:[C6H8NO5S]+;213.0479:[C9H12NO3S-H]+;299.1066:[C13H18N2O4S]+H+;300.1112:[C13H18N2O4S+H]+H+;317.1166:[C13H18N2O5S+2H]+H+;318.1206:[C13H20N2O5S+H]+H+ UHFFFAOYSA XLFZUZJKKZFQBA 197.86892714260048 102.9709_32.1;139.1106_23.7;153.046_23.7;173.0155_21.6;187.0026_126.2;205.0119_136.7;205.0527_21.0;206.0204_37.3;213.0479_26.8;299.1066_136.7;300.1112_32.1;317.1166_368.1;318.1206_31.0 13 28 566 566_CNP0397320 0.8700055558678539 0.7499409042123238 InChI=1S/C17H16N2O6/c1-24-12-6-5-9(8-25-13(21)7-20)14-16(12)19-15-10(17(22)23)3-2-4-11(15)18-14/h2-6,13,20-21H,7-8H2,1H3,(H,22,23) 896.0;2550.0;348.0;448.0;2067.0;2167.0;1784.0;1684.0;1572.0;2648.0;1784.0 2 151.9892:[c]1[c][c]c2c(c1[C]=O)n[c][c]n2;153.046:[c]([c][c][C]O[C]([C])[O])[c]O[C];158.0481:[c]1[c][c]c2c(c1O[C])n[c][c]n2;187.0026:c([c])(c1[c]n[c]c([c]O[C])n1)C(=O)[O];203.0436:[c]1[c][c]c2c(c1C(=O)[O])nc([c][O])[c]n2;205.0527:[c]1[c][c]c2c([c]1)nc3c([c][c][c]c3n2)O[C];213.0479:[c]1[c][c][c]c(c1C(=O)[O])nc(c([c])O[C])[c];299.1066:[c]1[c][c]c2c([c]1)nc3c([c][c]c([C]O[C]([C][O])[O])c3n2)O[C];300.1112:[c]1[c][c]c2c([c]1)nc3c([c][c]c([C]O[C]([C][O])[O])c3n2)O[C];317.1166:[c]1[c]c([C]O[C]([C][O])[O])c2c(c1O[C])nc(c([c])[C][O])c([c])n2;318.1206:[c]1[c]c([C]O[C]([C][O])[O])c2c(c1O[C])nc(c([c])[C][O])c([c])n2 344.10083623199995 CNP0229757 C17H16N2O6 151.9892:[C9H2N2O-2H]+;153.046:[C8H10O3-H]+;158.0481:[C9H5N2O]+H+;187.0026:[C9H5N2O3-2H]+;203.0436:[C10H4N2O3+2H]+H+;205.0527:[C13H7N2O-2H]+;213.0479:[C12H8NO3-H]+;299.1066:[C16H14N2O4]+H+;300.1112:[C16H14N2O4+H]+H+;317.1166:[C16H15N2O5+H]+H+;318.1206:[C16H15N2O5+2H]+H+ UHFFFAOYSA ZJHVCMQHJHPGMZ 189.61835429650557 151.9892_26.3;153.046_23.7;158.0481_35.8;187.0026_126.2;203.0436_32.6;205.0527_21.0;213.0479_26.8;299.1066_136.7;300.1112_32.1;317.1166_368.1;318.1206_31.0 11 28 566 566_CNP0229757 0.8433361026522899 0.7337990625353595 InChI=1S/C17H16N2O6/c1-9(22)18-12-5-13-15(6-16(12)25-17(23)8-21)24-14-3-2-10(7-20)4-11(14)19-13/h2-6,19-21H,7-8H2,1H3,(H,18,22) 1729.0;1772.0;1572.0;1584.0;1224.0;1125.0;1213.0;1025.0;1113.0;1784.0;1013.0;1168.0;1268.0;2044.0;2144.0 2 109.9916:c([c])([c])OC([C][O])=O;122.9858:C([C])(=N[c][c]O[C]=O)[O];144.0471:[c]1[c][c][c]c2c1O[c]c([c])[N]2;153.046:C([C])(=N[c]c([c])OC([C])=O)[O];158.0481:C([C])(=N[c][c]OC([C][O])=O)[O];203.0436:C([C])(=Nc1[c]c([c][c]c1OC([C])=O)[N])[O];205.0119:c1([c]c([c][c]c1OC([C][O])=O)[N])N=[C][O];205.0527:C([C])(=Nc1[c]c([c][c]c1OC([C])=O)[N])[O];206.0204:c1([c]c([c][c]c1OC([C][O])=O)[N])N=[C][O];213.0479:[c]1[c]c([c]c2c1Oc([c][c][O])c([c])[N]2)[C][O];223.025:c1([c]c(c([c]c1OC([C][O])=O)[O])[N])N=[C][O];299.1066:[c]1[c][c][c]c([c]1)[N]c2[c]c(c([c][c]2)OC([C][O])=O)N=C([C])[O];300.1112:[c]1[c][c][c]c([c]1)[N]c2[c]c(c([c][c]2)OC([C][O])=O)N=C([C])[O];317.1166:C([C])(=Nc1[c]c([c][c]c1OC([C][O])=O)[N]c([c][c][C][O])[c][c])[O];318.1206:C([C])(=Nc1[c]c([c][c]c1OC([C][O])=O)[N]c([c][c][C][O])[c][c])[O] 344.10083623199995 CNP0351023 C17H16N2O6 109.9916:[C5H4O3-2H]+;122.9858:[C5H3NO3-2H]+;144.0471:[C9H5NO]+H+;153.046:[C7H6NO3]+H+;158.0481:[C6H7NO4]+H+;203.0436:[C10H8N2O3-H]+;205.0119:[C9H7N2O4-2H]+;205.0527:[C10H8N2O3]+H+;206.0204:[C9H7N2O4-H]+;213.0479:[C12H9NO3-2H]+;223.025:[C9H7N2O5]+;299.1066:[C16H13N2O4+H]+H+;300.1112:[C16H13N2O4+2H]+H+;317.1166:[C16H15N2O5+H]+H+;318.1206:[C16H15N2O5+2H]+H+ UHFFFAOYSA OMNPWACYOUMUON 185.53698010167412 109.9916_27.3;122.9858_37.9;144.0471_30.0;153.046_23.7;158.0481_35.8;203.0436_32.6;205.0119_136.7;205.0527_21.0;206.0204_37.3;213.0479_26.8;223.025_27.3;299.1066_136.7;300.1112_32.1;317.1166_368.1;318.1206_31.0 15 28 566 566_CNP0351023 0.8261363969686507 0.7252031428618672 InChI=1S/C22H16O4/c1-22(2)10-8-14-18-16(23)12-17(13-6-4-3-5-7-13)25-19(18)15-9-11-24-20(15)21(14)26-22/h3-12H,1-2H3 2648.0;808.0;2044.0;1516.0;2284.0;1416.0;696.0;796.0;1672.0;2648.0;2548.0 2 102.9709:c1([c]c(-[c])o[c][c]1)=O;120.981:[c]1[c]c([c]o)c([c][O])o1;144.0471:[c]1[c][c][c]c([c]1)-c([c])o[c][c];158.0481:[C]1=[C][c]c(c2[c][c][c]o2)O[C]1[C];168.9917:[c]1[c]c(c2[c]c([c]c(-[c])o2)=O)[c]o1;173.0155:[c]1[c]c(c2[c]c([c]c(-[c])o2)=O)[c]o1;213.0479:[C]1=[C]c2[c]c(c3[c][c]oc3c2OC1([C])[C])o;299.1066:[c]1[c][c][c]c([c]1)-c([c])oc2c3[c][c]oc3[c]c([C]=[C][C]([C])[C])[c]2;300.1112:[c]1[c][c][c]c([c]1)-c([c])oc2c3[c][c]oc3[c]c([C]=[C][C]([C])[C])[c]2;317.1166:[c]1[c][c][c]c([c]1)-c([c])oc2c3[c][c]oc3c4c([C]=[C]C([C])([C])O4)[c]2;318.1206:[c]1[c][c][c]c([c]1)-c([c])oc2c3[c][c]oc3c4c([C]=[C]C([C])([C])O4)[c]2 344.104858992 CNP0330999 C22H16O4 102.9709:[C6HO2-2H]+;120.981:[C6H2O3-H]+;144.0471:[C10H6O+H]+H+;158.0481:[C10H7O2-H]+;168.9917:[C10H3O3-2H]+;173.0155:[C10H3O3+H]+H+;213.0479:[C13H10O3-H]+;299.1066:[C21H16O2-H]+;300.1112:[C21H16O2]+;317.1166:[C21H16O3]+H+;318.1206:[C21H16O3+H]+H+ UHFFFAOYSA FVPDHIHSSUEMOI 183.36354999138493 102.9709_32.1;120.981_40.5;144.0471_30.0;158.0481_35.8;168.9917_94.6;173.0155_21.6;213.0479_26.8;299.1066_136.7;300.1112_32.1;317.1166_368.1;318.1206_31.0 11 28 566 566_CNP0330999 0.821900434790722 0.6395534777754406 InChI=1S/C17H16N2O6/c1-23-12-6-10-11(7-13(12)24-2)19-17(22)14(15(10)20)16(21)18-8-9-4-3-5-25-9/h3-7H,8H2,1-2H3,(H,18,21)(H2,19,20,22) 1729.0;1674.0;1629.0;2649.0;1684.0;1773.0;1784.0;1324.0;2910.0;1785.0;2448.0 2 144.0471:[c](c(C(=N[C])[O])c([n])[O])[O];153.046:c1([c]c(c([c][c]1)O[C])[O])[c][O];203.0436:[c]1[c][c]oc1[C]N=C([c]c(n[c][c])[O])[O];205.0119:c1([c][c]O[C])[c]c(c(C(=[N])[O])c(n1)[O])[O];205.0527:c1([c]c(c([c][c]1)O[C])O[C])c([c][c][O])[O];206.0204:c1([c][c]O[C])[c]c(c(C(=[N])[O])c(n1)[O])[O];213.0479:[c]1[c][c]oc1[C]N=C([c]c(c([c])[c][c])[O])[O];299.1066:[c]1[c][c]oc1[C]N=[C][c]c(nc2[c]c(c([c][c]2)O[C])O[C])[O];300.1112:[c]1[c][c]oc1[C]N=[C][c]c(nc2[c]c(c([c][c]2)O[C])O[C])[O];317.1166:[c]1[c][c]oc1[C]N=C([c]c(nc2[c]c(c([c][c]2)O[C])O[C])[O])[O];318.1206:[c]([c][c])[c][C]N=C(c1c([c]c([c]c([c]O[C])O[C])nc1[O])[O])[O] 344.10083623199995 CNP0373471 C17H16N2O6 144.0471:[C5H5N2O3+2H]+H+;153.046:[C8H6O3+2H]+H+;203.0436:[C10H7N2O3]+;205.0119:[C9H7N2O4-2H]+;205.0527:[C11H10O4-H]+;206.0204:[C9H7N2O4-H]+;213.0479:[C12H9NO3-2H]+;299.1066:[C16H13N2O4+H]+H+;300.1112:[C16H13N2O4+2H]+H+;317.1166:[C16H15N2O5+H]+H+;318.1206:[C16H15N2O5+2H]+H+ UHFFFAOYSA BMKKTVFGLIWHKA 161.70751223092563 144.0471_30.0;153.046_23.7;203.0436_32.6;205.0119_136.7;205.0527_21.0;206.0204_37.3;213.0479_26.8;299.1066_136.7;300.1112_32.1;317.1166_368.1;318.1206_31.0 11 28 566 566_CNP0373471 0.7714672555369296 0.6293794220419233 InChI=1S/C17H16N2O6/c20-7-12-15(22)16(23)17(25-12)24-11-6-2-4-9-14(11)19-8-3-1-5-10(21)13(8)18-9/h1-6,12,15-17,20-23H,7H2 1068.0;1280.0;2450.0;1168.0;1268.0;1584.0;1324.0;2144.0;1584.0;1224.0;1932.0 2 120.0802:[C]([C][O])[C]([C]([C])[O])[O];144.0471:[C]1([C])[C]([C]([C](O[c])O1)[O])[O];153.046:[c]([c])c1[c]nc2[c][c][c][c]c2n1;158.0481:[c]1[c][c]c(c2c1n[c]c([c])n2)[O];203.0436:[c]1[c][c]c(c2c1n[c][c]n2)O[C]([C][O])[O];205.0527:[c]1[c][c][c]c2c1nc3c([c][c][c]c3O[C])n2;213.0479:[C]1([C][O])[C]([C]([C](O[c]c([c][n])[n])O1)[O])[O];299.1066:[c]1[c][c]c(c2c1nc3c([c][c][c]c3O[C][C]([C]([C])[O])[O])n2)[O];300.1112:[c]1[c][c]c(c2c1nc3c([c][c][c]c3O[C][C]([C]([C])[O])[O])n2)[O];317.1166:[c]([c][c])c1[c]nc2[c][c][c]c(c2n1)O[C]3[C]([C]([C]([C][O])O3)[O])[O];318.1206:[c]1[c][c]c(c2c1nc(c([c])n2)c([c])[O])O[C][C]([C]([C][C][O])[O])[O] 344.10083623199995 CNP0357487 C17H16N2O6 120.0802:[C5H9O3+2H]+H+;144.0471:[C6H7O4]+H+;153.046:[C10H5N2]+;158.0481:[C9H5N2O]+H+;203.0436:[C10H6N2O3]+H+;205.0527:[C13H5N2O]+;213.0479:[C8H9N2O5]+;299.1066:[C16H13N2O4+H]+H+;300.1112:[C16H13N2O4+2H]+H+;317.1166:[C16H15N2O5+H]+H+;318.1206:[C16H15N2O5+2H]+H+ UHFFFAOYSA FVOWQABXUMZLHH 159.13505926313246 120.0802_30.5;144.0471_30.0;153.046_23.7;158.0481_35.8;203.0436_32.6;205.0527_21.0;213.0479_26.8;299.1066_136.7;300.1112_32.1;317.1166_368.1;318.1206_31.0 11 28 566 566_CNP0357487 0.774651597282183 0.626489481680836 InChI=1S/C14H20N2O6S/c1-23(20,21)15-8-11-14(19)13(18)10(22-11)7-12(17)16-9-5-3-2-4-6-9/h2-6,10-11,13-15,18-19H,7-8H2,1H3,(H,16,17) 808.0;1080.0;1218.0;1061.0;1318.0;1846.0;1080.0;1946.0;980.0;808.0;753.0 2 120.981:[C]([C][N][S](=O)=O)[O];144.0471:[C]1([C][C][O])[C]([C]([C]O1)[O])[O];150.9811:[C]([C][N][S](=O)=O)([C][O])[O];151.9892:[C]([C][N][S](=O)=O)([C][O])[O];153.046:[C]([C][N]S([C])(=O)=O)[C][O];158.0481:[C]1([C]C(=[N])[O])[C]([C]([C]O1)[O])[O];205.0527:[C]1([C])[C][C]([C]([C][N]S([C])(=O)=O)O1)[O];299.1066:[c]1[c][c][c]c([c]1)N=C([C][C]O[C]([C][N]S([C])=O)[C][O])[O];300.1112:[c]1[c][c][c]c([c]1)N=C([C][C]O[C]([C][N]S([C])=O)[C][O])[O];317.1166:[c]([c])c([c][c])N=C([C][C]1[C]([C]([C]([C][N]S([C])=O)O1)[O])[O])[O];318.1206:[c]([c])c([c][c])N=C([C][C]1[C]([C]([C]([C][N]S([C])=O)O1)[O])[O])[O] 344.1042073599999 CNP0058189 C14H20N2O6S 120.981:[C2H4NO3S-H]+;144.0471:[C6H9O4-H]+;150.9811:[C3H6NO4S-H]+;151.9892:[C3H6NO4S]+;153.046:[C4H9NO3S+H]+H+;158.0481:[C6H9NO4-H]+;205.0527:[C7H12NO4S-H]+;299.1066:[C13H18N2O4S]+H+;300.1112:[C13H18N2O4S+H]+H+;317.1166:[C13H19N2O5S+H]+H+;318.1206:[C13H19N2O5S+2H]+H+ UHFFFAOYSA IFJNPLDCSHHJNE 158.40435404061898 120.981_40.5;144.0471_30.0;150.9811_157.7;151.9892_26.3;153.046_23.7;158.0481_35.8;205.0527_21.0;299.1066_136.7;300.1112_32.1;317.1166_368.1;318.1206_31.0 11 28 566 566_CNP0058189 0.7589309370088625 0.6076236407121002 InChI=1S/C19H20O4S/c1-19(2,3)18(20)23-15-11-12(9-10-13(15)21-4)17-22-14-7-5-6-8-16(14)24-17/h5-11,17H,1-4H3 1672.0;2648.0;732.0;1768.0;896.0;2056.0;1684.0;1784.0;720.0;1180.0;1280.0;2044.0;2144.0 2 109.9916:[c]([c])c1[c]O[C]S1;120.981:c1([c])c([c])S[C]([c])O1;122.9858:[c]1[c][c]c(c([c]1)[S])[O];144.0471:[c]1[c][c]c([c][c]1)O[C]c([c])[c];153.046:[c]1[c][c][c]c(c1O[C])O[C]=O;158.0481:[c]([c]c([c])[C]([O])[S])[c]O[C];173.0155:[c]1[c][c]c2c([c]1)S[C]([c][c][c])O2;203.0436:[c]1[c][c]c2c([c]1)S[C](c([c][c])[c][c])O2;213.0479:[c]1[c][c]c2c([c]1)S[C](c3[c][c][c][c][c]3)O2;299.1066:[c]1[c][c][c]c([c]1)S[C]c2[c][c][c]c([c]2)OC(C([C])([C])[C])=O;300.1112:[c]1[c][c][c]c([c]1)S[C]c2[c][c][c]c([c]2)OC(C([C])([C])[C])=O;317.1166:[c]([c])c([c][c])S[C]c1[c][c]c(c([c]1)OC(C([C])([C])[C])=O)O[C];318.1206:[c]([c])c([c][c])S[C]c1[c][c]c(c([c]1)OC(C([C])([C])[C])=O)O[C] 344.10823012000003 CNP0356092 C19H20O4S 109.9916:[C5H3OS-H]+;120.981:[C6H3OS-2H]+;122.9858:[C6H4OS-H]+;144.0471:[C10H7O]+H+;153.046:[C8H6O3+2H]+H+;158.0481:[C7H7O2S+2H]+H+;173.0155:[C10H6OS-H]+;203.0436:[C12H8OS+2H]+H+;213.0479:[C13H8OS]+H+;299.1066:[C18H17O2S+H]+H+;300.1112:[C18H17O2S+2H]+H+;317.1166:[C18H19O3S+H]+H+;318.1206:[C18H19O3S+2H]+H+ UHFFFAOYSA CMKXXOQIQQQAMK 153.63423189256974 109.9916_27.3;120.981_40.5;122.9858_37.9;144.0471_30.0;153.046_23.7;158.0481_35.8;173.0155_21.6;203.0436_32.6;213.0479_26.8;299.1066_136.7;300.1112_32.1;317.1166_368.1;318.1206_31.0 13 28 566 566_CNP0356092 0.7492993997157027 0.5890277629003129 InChI=1S/C14H20N2O6S/c1-10(2)22-13(17)15-8-9-21-14(18)16-23(19,20)12-6-4-11(3)5-7-12/h4-7,10H,8-9H2,1-3H3,(H,15,17)(H,16,18) 1837.0;832.0;1684.0;577.0;577.0;1161.0;1784.0;1584.0;1584.0;1729.0;870.0;765.0;1846.0;1946.0 2 102.9709:[c]([c])S([N])(=O)=O;109.9916:N(=[C][O])[S](=O)=O;120.981:N(=[C][O])S([c])(=O)=O;150.9811:[C]([C])OC(=N[S](=O)=O)[O];151.9892:[C]([C])OC(=N[S](=O)=O)[O];158.0481:[C]([C]N=C([O])O[C][C])O[C][O];168.9917:[c]([c])c([c][c])S(N=[C][O])(=O)=O;173.0155:[c]([c][c][C])[c]S(N=[C][O])(=O)=O;187.0026:[c]([c])c([c][c])S(N=C([O])[O])(=O)=O;205.0527:[c]([c])c([c])S(N=C([O])O[C][C])(=O)=O;213.0479:[c]1[c]c([C])[c][c]c1S(N=C([O])O[C])=O;223.025:[c]1[c]c([C])[c][c]c1S(N=[C]O[C][C])(=O)=O;317.1166:[c]([c][c][C])c([c])S(N=C([O])O[C][C]N=C([O])O[C]([C])[C])=O;318.1206:[c]([c][c][C])c([c])S(N=C([O])O[C][C]N=C([O])O[C]([C])[C])=O 344.10420736000003 CNP0030860 C14H20N2O6S 102.9709:[C2HNO2S]+;109.9916:[CHNO3S+2H]+H+;120.981:[C2HNO3S+H]+H+;150.9811:[C3H5NO4S]+;151.9892:[C3H5NO4S]+H+;158.0481:[C6H10NO4-2H]+;168.9917:[C6H5NO3S-2H]+;173.0155:[C6H6NO3S]+H+;187.0026:[C6H5NO4S]+;205.0527:[C7H8NO4S+2H]+H+;213.0479:[C9H10NO3S]+H+;223.025:[C10H10NO3S-H]+;317.1166:[C13H19N2O5S+H]+H+;318.1206:[C13H19N2O5S+2H]+H+ UHFFFAOYSA UHHLGMORWWJDNO 148.93236841564212 102.9709_32.1;109.9916_27.3;120.981_40.5;150.9811_157.7;151.9892_26.3;158.0481_35.8;168.9917_94.6;173.0155_21.6;187.0026_126.2;205.0527_21.0;213.0479_26.8;223.025_27.3;317.1166_368.1;318.1206_31.0 14 28 566 566_CNP0030860 0.7302388170213444 0.5313795425714957 InChI=1S/C17H17ClN4O2/c1-21-14-9-22(8-11-4-6-19-7-13(11)18)10-15(14)24-16-12(17(21)23)3-2-5-20-16/h2-7,14-15H,8-10H2,1H3 1731.0;2032.0;1890.0;2090.0;2077.0;653.0;753.0;1989.0;1616.0 2 109.9916:[c][c]c([C])c([c])Cl;120.0802:[c][c][c][C]N1[C][C][C][C]1;139.1106:[c][c][c][C]N1[C][C][C]([C]1)[O];144.0471:[c]([C][N][C])c([c]n[c])Cl;153.046:c([c])([C]N1[C][C][C][C]1)[c]Cl;158.0481:[c]1[c][c]n[c]c1C(N([C])[C][C])=O;213.0479:[c]([C]N1[C][C]([C]([C]1)[O])N([C])[C]=O)[c]Cl;317.1166:[c]1[c][c]nc([c]1)O[C]2[C]N([C]c3[c][c]n[c]c3Cl)[C][C]2[N][C];318.1206:[c]1[c][c]nc([c]1)O[C]2[C]N([C]c3[c][c]n[c]c3Cl)[C][C]2[N][C] 344.1040034640001 CNP0126513 C17H17ClN4O2 109.9916:[C6H5Cl-2H]+;120.0802:[C8H10N]+;139.1106:[C8H10NO+2H]+H+;144.0471:[C6H6ClN2+2H]+H+;153.046:[C8H9ClN-H]+;158.0481:[C9H8N2O-2H]+;213.0479:[C9H11ClN2O2-H]+;317.1166:[C16H17ClN4O]+H+;318.1206:[C16H17ClN4O+H]+H+ UHFFFAOYSA QWBVNVFQOOURJT 134.35633901722724 109.9916_27.3;120.0802_30.5;139.1106_23.7;144.0471_30.0;153.046_23.7;158.0481_35.8;213.0479_26.8;317.1166_368.1;318.1206_31.0 9 28 566 566_CNP0126513 0.729259089504996 0.465430176670732 InChI=1S/C22H16O4/c1-2-16-13-14-19(25-21(23)17-9-5-3-6-10-17)20(15-16)26-22(24)18-11-7-4-8-12-18/h2-15H,1H2 1303.0;708.0;1967.0;1555.0;2167.0;1324.0;1684.0;1772.0;1572.0 2 144.0471:[c]1[c][c][c]c([c]1)[C]O[c][c][c];158.0481:[c]1[c][c][c]c([c]1)C(=O)O[c][c][c];173.0155:[c]1[c][c][c]c([c]1)C(=O)O[c]c([c])[O];187.0026:[c]1[c][c][c]c([c]1)C(=O)O[c][c]O[C]=O;203.0436:[c]1[c][c][c]c([c]1)C(=O)O[c]c([c])O[C]=O;205.0527:[C](=[C])c1[c][c]c([c][c]1)O[C]c2[c][c][c][c][c]2;213.0479:[c]1[c][c][c]c([c]1)C(=O)Oc2[c][c][c][c]c2[O];317.1166:[c]1[c][c][c]c([c]1)[C]Oc2[c][c]c([C])[c]c2OC(c3[c][c][c][c][c]3)=O;318.1206:[C](=[C])c1[c][c]c(c([c]1)OC(c2[c][c][c][c][c]2)=O)O[C]c([c][c])[c][c] 344.104858992 CNP0283327 C22H16O4 144.0471:[C10H7O]+H+;158.0481:[C10H7O2-H]+;173.0155:[C10H6O3-H]+;187.0026:[C10H5O4-2H]+;203.0436:[C11H6O4]+H+;205.0527:[C15H11O-2H]+;213.0479:[C13H8O3]+H+;317.1166:[C21H14O3+2H]+H+;318.1206:[C21H15O3+2H]+H+ UHFFFAOYSA ZOHODTKFFQCZBB 117.68141148792368 144.0471_30.0;158.0481_35.8;173.0155_21.6;187.0026_126.2;203.0436_32.6;205.0527_21.0;213.0479_26.8;317.1166_368.1;318.1206_31.0 9 28 566 566_CNP0283327 0.653204558765008 0.1089715112434597 InChI=1S/C22H17ClN2/c23-21-15-8-7-14-20(21)22(25-17-9-16-24-25,18-10-3-1-4-11-18)19-12-5-2-6-13-19/h1-17H 1772.0;448.0;1529.0;1729.0;1572.0 2 109.9916:[c]1[c][c][c]c([c]1)Cl;203.0436:[c]1[c][c]c(c([c]1)Cl)[C]([c])n2[c][c][c]n2;205.0527:[c]1[c][c]c(c([c]1)Cl)[C]([c])n2[c][c][c]n2;213.0479:[c]1[c][c][c]c([c]1)[C]([c])c2[c][c][c][c]c2Cl;223.025:[c]1[c][c][c]c([c]1)[C]([c][c])c2[c][c][c][c]c2Cl 344.10802622400007 CNP0055707 C22H17ClN2 109.9916:[C6H4Cl-H]+;203.0436:[C11H7ClN2]+H+;205.0527:[C11H7ClN2+2H]+H+;213.0479:[C14H9Cl]+H+;223.025:[C15H10Cl-2H]+ UHFFFAOYSA KBFUQFVFYYBHBT 27.5528358449666 109.9916_27.3;203.0436_32.6;205.0527_21.0;213.0479_26.8;223.025_27.3 5 28 566 566_CNP0055707 0.4142235517490323 0.1089715112434597 InChI=1S/C22H17ClN2/c23-21-14-8-7-13-20(21)22(25-16-15-24-17-25,18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-17H 1772.0;448.0;1529.0;1729.0;1572.0 2 109.9916:[c]1[c][c][c]c([c]1)Cl;203.0436:[c]1[c][c]c(c([c]1)Cl)[C]([c])n2[c][c]n[c]2;205.0527:[c]1[c][c]c(c([c]1)Cl)[C]([c])n2[c][c]n[c]2;213.0479:[c]1[c][c][c]c([c]1)[C]([c])c2[c][c][c][c]c2Cl;223.025:[c]1[c][c][c]c([c]1)[C]([c][c])c2[c][c][c][c]c2Cl 344.10802622400007 CNP0269640 C22H17ClN2 109.9916:[C6H4Cl-H]+;203.0436:[C11H7ClN2]+H+;205.0527:[C11H7ClN2+2H]+H+;213.0479:[C14H9Cl]+H+;223.025:[C15H10Cl-2H]+ UHFFFAOYSA VNFPBHJOKIVQEB 27.5528358449666 109.9916_27.3;203.0436_32.6;205.0527_21.0;213.0479_26.8;223.025_27.3 5 28 566 566_CNP0269640 0.41507613844438385 1.0 InChI=1S/C21H26N4O2S/c26-19(8-4-3-7-18-20-17(12-28-18)23-21(27)24-20)25-10-9-16-14(11-25)13-5-1-2-6-15(13)22-16/h1-2,5-6,17-18,20,22H,3-4,7-12H2,(H2,23,24,27) 1168.0;1637.0;892.0;653.0;1015.0;1201.0;1320.0;1201.0;305.0;348.0;1416.0;1592.0;1562.0;710.0 2 95.0194:[C]1([C]N=C([N]1)[O])[C];100.9905:[C]([C][S])N=[C][O];111.0445:[C]1([C])[C]([C])[N]C(=N1)[O];129.0548:[c]1[c][c]c2c([C])[c]nc2[c]1;183.0596:[C]([C][C][C]1[C]([C][C]S1)[N])[C][C]=O;197.0781:[c]1[c][c]c2c([C][N]C([C][C])=O)[c]nc2[c]1;225.073:[C]([C][C][C]1[C][C]([C]S1)N=[C][O])[C]C([N])=O;225.1086:[c]1[c][c]c2c([C][N]C([C][C][C])=O)c([C])nc2[c]1;227.0891:[C]([C][C][C]1[C]2[C]([C]S1)N=C([N]2)[O])[C][C]=O;227.1269:[c]1[c][c]c2c3[C]N([C][C]c3nc2[c]1)C([C][C])=O;253.1388:[c]1[c][c]c2c([C]N([C])C([C][C][C][C][C])=O)[c]nc2[c]1;303.1477:[c]1[c][c]c2c([C]N([C])C([C][C][C][C][C]S[C])=O)[c]nc2[c]1;339.2201:[c]1[c][c]c2c3[C]N([C][C]c3nc2[c]1)C([C][C][C][C][C][C]([C]([C])[N])[N])=O;357.1802:[c]1[c][c]c2c3[C]N([C][C]c3nc2[c]1)C([C][C][C][C][C]4[C]([C][C]S4)[N])=O 398.17764707200007 CNP0399149 C21H26N4O2S 95.0194:[C4H5N2O-2H]+;100.9905:[C3H4NOS-H]+;111.0445:[C5H7N2O]+;129.0548:[C9H7N]+;183.0596:[C9H14NOS-H]+;197.0781:[C12H11N2O-2H]+;225.073:[C10H14N2O2S-H]+;225.1086:[C14H15N2O-2H]+;227.0891:[C10H15N2O2S]+;227.1269:[C14H15N2O]+;253.1388:[C16H18N2O-H]+;303.1477:[C17H20N2OS+2H]+H+;339.2201:[C20H25N4O+H]+H+;357.1802:[C20H25N3OS+H]+H+ UHFFFAOYSA CBXOPGGSUUGLQL 532.7569607690224 95.0194_371.8;100.9905_233.1;111.0445_327.5;129.0548_777.0;183.0596_272.0;197.0781_610.5;225.073_288.6;225.1086_482.9;227.0891_943.5;227.1269_610.5;253.1388_249.8;303.1477_349.7;339.2201_266.4;357.1802_610.5 14 30 1863 1863_CNP0399149 0.9904052028095274 1.0 InChI=1S/C21H26N4O2S/c26-19(8-4-3-7-18-20-17(12-28-18)23-21(27)24-20)25-10-9-14-13-5-1-2-6-15(13)22-16(14)11-25/h1-2,5-6,17-18,20,22H,3-4,7-12H2,(H2,23,24,27) 1168.0;1637.0;892.0;653.0;1015.0;1201.0;1320.0;1201.0;305.0;348.0;1416.0;1592.0;1562.0;710.0 2 95.0194:[C]1([C]N=C([N]1)[O])[C];100.9905:[C]([C][S])N=[C][O];111.0445:[C]1([C])[C]([C])[N]C(=N1)[O];129.0548:[c]1[c][c]c2[c]c([C])nc2[c]1;183.0596:[C]([C][C][C]1[C]([C][C]S1)[N])[C][C]=O;197.0781:[c]1[c][c]c2[c]c([C][N]C([C][C])=O)nc2[c]1;225.073:[C]([C][C][C]1[C][C]([C]S1)N=[C][O])[C]C([N])=O;225.1086:[c]1[c][c]c2c([C])c([C][N]C([C][C][C])=O)nc2[c]1;227.0891:[C]([C][C][C]1[C]2[C]([C]S1)N=C([N]2)[O])[C][C]=O;227.1269:[c]1[c][c]c2c3[C][C]N([C]c3nc2[c]1)C([C][C])=O;253.1388:[c]1[c][c]c2[c]c([C]N([C])C([C][C][C][C][C])=O)nc2[c]1;303.1477:[c]1[c][c]c2[c]c([C]N([C])C([C][C][C][C][C]S[C])=O)nc2[c]1;339.2201:[c]1[c][c]c2c3[C][C]N([C]c3nc2[c]1)C([C][C][C][C][C][C]([C]([C])[N])[N])=O;357.1802:[c]1[c][c]c2c3[C][C]N([C]c3nc2[c]1)C([C][C][C][C][C]4[C]([C][C]S4)[N])=O 398.177647072 CNP0402475 C21H26N4O2S 95.0194:[C4H5N2O-2H]+;100.9905:[C3H4NOS-H]+;111.0445:[C5H7N2O]+;129.0548:[C9H7N]+;183.0596:[C9H14NOS-H]+;197.0781:[C12H11N2O-2H]+;225.073:[C10H14N2O2S-H]+;225.1086:[C14H15N2O-2H]+;227.0891:[C10H15N2O2S]+;227.1269:[C14H15N2O]+;253.1388:[C16H18N2O-H]+;303.1477:[C17H20N2OS+2H]+H+;339.2201:[C20H25N4O+H]+H+;357.1802:[C20H25N3OS+H]+H+ UHFFFAOYSA LWRYOTBDHCJQKK 532.7569607690224 95.0194_371.8;100.9905_233.1;111.0445_327.5;129.0548_777.0;183.0596_272.0;197.0781_610.5;225.073_288.6;225.1086_482.9;227.0891_943.5;227.1269_610.5;253.1388_249.8;303.1477_349.7;339.2201_266.4;357.1802_610.5 14 30 1863 1863_CNP0402475 0.9904018493891168 0.9732999832916038 InChI=1S/C23H26O6/c1-17(24)27-21(12-6-10-20-11-7-13-23(26)29-20)16-22(28-18(2)25)15-14-19-8-4-3-5-9-19/h3-10,13-15,20-22H,11-12,16H2,1-2H3 1156.0;1520.0;896.0;1244.0;1156.0;696.0;612.0;796.0;796.0;1256.0;448.0;1056.0;896.0;1156.0;448.0;460.0 2 81.0698:[C](=[C])[C][C][C]=[C];83.0849:[C](=[C][C])[C][C][C];89.0581:C([C])(=O)O[C][C];95.0194:[C](=[C])[C]([C])O[C]=O;95.0856:[C](=[C][C])[C][C][C]=[C];101.0594:C([C])(=O)O[C]([C])[C];111.0445:[C]1[C]=[C]C(=O)O[C]1[C];183.0596:[C](=[C])[C]([C][C]OC([C])=O)OC([C])=O;197.0781:[C](=[C])[C]([C][C]([C])OC([C])=O)OC([C])=O;225.073:[C](=[C][C][C]([C][C]OC([C])=O)OC([C])=O)[C][O];225.1086:[C](=[C][C][C]([C])OC([C])=O)[C]1[C][C]=[C]C(=O)O1;227.0891:[C](=[C][C][C]([C][C]OC([C])=O)OC([C])=O)[C][O];227.1269:[C]=[C][C][C]([C][C]([C]=[C])OC([C])=O)OC([C])=O;253.1388:[C](=[C][C][C]([C][C]OC([C])=O)OC([C])=O)[C][C][C]=[C];303.1477:[c]1[c][c][c]c([c]1)[C]=[C][C]([C][C]([C][C]=[C])OC([C])=O)OC([C])=O;357.1802:[c]1[c][c][c]c([c]1)[C]=[C][C]([C][C]([C][C]=[C][C]2[C][C]=[C]C(=O)O2)[O])OC([C])=O 398.172938552 CNP0080412 C23H26O6 81.0698:[C6H7+H]+H+;83.0849:[C6H8+2H]+H+;89.0581:[C4H6O2+2H]+H+;95.0194:[C5H5O2-2H]+;95.0856:[C7H9+H]+H+;101.0594:[C5H8O2]+H+;111.0445:[C6H6O2]+H+;183.0596:[C9H12O4-H]+;197.0781:[C10H14O4-H]+;225.073:[C11H15O5-2H]+;225.1086:[C12H15O4+H]+H+;227.0891:[C11H15O5]+;227.1269:[C12H16O4+2H]+H+;253.1388:[C14H19O4+H]+H+;303.1477:[C18H21O4+H]+H+;357.1802:[C21H23O5+H]+H+ UHFFFAOYSA PQFQACSEOSBOSI 518.5323410149751 81.0698_477.3;83.0849_305.3;89.0581_333.0;95.0194_371.8;95.0856_538.4;101.0594_344.1;111.0445_327.5;183.0596_272.0;197.0781_610.5;225.073_288.6;225.1086_482.9;227.0891_943.5;227.1269_610.5;253.1388_249.8;303.1477_349.7;357.1802_610.5 16 30 1863 1863_CNP0080412 1.0 0.9270997938791654 InChI=1S/C18H24F2N4O4/c1-11(25)24-6-4-23(5-7-24)9-16-17(26)15(10-28-16)22-18(27)21-14-3-2-12(19)8-13(14)20/h2-3,8,15-17,26H,4-7,9-10H2,1H3,(H2,21,22,27) 853.0;789.0;610.0;753.0;915.0;1920.0;1280.0;1192.0;853.0;1292.0;305.0;973.0;1784.0;405.0 2 89.0581:[C]1[C]O[C][C]1[O];95.0194:[c]1[c][c][c]c([c]1)F;101.0594:[C]1[C]O[C]([C])[C]1[O];111.0445:[C]1[C][N][C][C]N1[C]=O;129.0548:[C]1([C]O[C]([C][N])[C]1[O])[N];183.0596:[c]([c])c(c([c])F)N=C([N][C][C][O])[O];197.0781:[c]1[c][c][c]c(c1N=C([N][C][C][O])[O])F;225.073:[c]1[c][c][c]c(c1N=C([N][C]([C][O])[C][O])[O])F;225.1086:[C]1[C]N([C][C]N1[C]=O)[C][C]2[C]([C]([C]O2)[N])[O];227.0891:[c]1[c][c][c]c(c1N=C([N][C]([C][O])[C][O])[O])F;227.1269:[C]1[C]N([C][C]N1C([C])=O)[C][C]2[C]([C][C]O2)[O];253.1388:[C]1[C]N([C][C]N1C([C])=O)[C][C]2[C][C]([C]O2)[N][C][O];303.1477:[c]([c])[c]N=C([N][C]1[C]O[C]([C]N2[C][C]N([C][C]2)C([C])=O)[C]1)[O];357.1802:[c]1[c]c([c]c(c1N=C([N][C]2[C]O[C]([C]N3[C][C][N][C][C]3)[C]2[O])[O])F)F 398.176561688 CNP0017016 C18H24F2N4O4 89.0581:[C4H6O2+2H]+H+;95.0194:[C6H3F]+H+;101.0594:[C5H8O2]+H+;111.0445:[C5H8N2O-H]+;129.0548:[C5H9N2O2]+;183.0596:[C8H8FN2O2]+;197.0781:[C9H8FN2O2+H]+H+;225.073:[C10H10FN2O3]+;225.1086:[C10H17N3O3-2H]+;227.0891:[C10H10FN2O3+H]+H+;227.1269:[C11H19N2O3]+;253.1388:[C12H19N3O3]+;303.1477:[C15H21N4O3-2H]+;357.1802:[C16H21F2N4O3+H]+H+ UHFFFAOYSA UMUOIWFUAVJZNX 493.9188685166513 89.0581_333.0;95.0194_371.8;101.0594_344.1;111.0445_327.5;129.0548_777.0;183.0596_272.0;197.0781_610.5;225.073_288.6;225.1086_482.9;227.0891_943.5;227.1269_610.5;253.1388_249.8;303.1477_349.7;357.1802_610.5 14 30 1863 1863_CNP0017016 0.9514781651215855 0.9116875159206512 InChI=1S/C21H26N4O2S/c1-2-3-4-7-12-25-20(27)16(19(26)24-21(25)28)18-17-14(10-11-22-18)13-8-5-6-9-15(13)23-17/h5-6,8-9,18,22-23,27H,2-4,7,10-12H2,1H3,(H,24,26,28) 1813.0;958.0;1613.0;696.0;1101.0;796.0;1320.0;1001.0;1378.0;348.0;1349.0;1877.0;1170.0;753.0 2 95.0194:[C]([c]c([n])[O])[N][C];100.9905:n([c][O])c([n])=S;111.0445:[C]([C])[N][C][c]c([n])[O];129.0548:[c]1[c][c]c2c([C])[c]nc2[c]1;183.0596:[C]([C])[C][C][C][C]n(c([c])[O])c=S;197.035:[C]([C])[C][C]n1c([c]c(nc1=S)[O])[O];197.0781:[C]([C])[C][C][C][C]n([c][O])c(n[c])=S;225.073:[C]([C])[C][C][C]n1c(c([C])c(nc1=S)[O])[O];225.1086:[c]1[c][c]c2c3[C][C][N][C](c([c])[c][O])c3nc2[c]1;227.0891:[C]([C])[C][C][C][C]n1c([c]c(nc1=S)[O])[O];227.1269:[C]([C])[C][C][C][C]n(c([c][C][N][C])[O])c=S;303.1477:[C]([C])[C][C][C][C]n(c([c][C]1c2c([C][C][N]1)[c][c]n2)[O])c=S;339.2201:[C]([C])[C][C][C][C]nc(c([C]1c2c([C][C][N]1)c3[c][c][c][c]c3n2)[c][n])[O];357.1802:[C]([C])[C][C][C][C]n(c([c][C]1c2c([C][C][N]1)c3[c][c][c][c]c3n2)[O])c=S 398.177647072 CNP0389405 C21H26N4O2S 95.0194:[C4H5N2O-2H]+;100.9905:[C2HN2OS]+;111.0445:[C5H7N2O]+;129.0548:[C9H7N]+;183.0596:[C9H14NOS-H]+;197.035:[C8H10N2O2S-H]+;197.0781:[C9H13N2OS]+;225.073:[C10H13N2O2S]+;225.1086:[C14H11N2O+H]+H+;227.0891:[C10H15N2O2S]+;227.1269:[C11H18N2OS]+H+;303.1477:[C16H21N3OS]+;339.2201:[C20H24N4O+2H]+H+;357.1802:[C20H25N3OS+H]+H+ UHFFFAOYSA YUXYOJPATKKSCS 485.70787015294593 95.0194_371.8;100.9905_233.1;111.0445_327.5;129.0548_777.0;183.0596_272.0;197.035_227.6;197.0781_610.5;225.073_288.6;225.1086_482.9;227.0891_943.5;227.1269_610.5;303.1477_349.7;339.2201_266.4;357.1802_610.5 14 30 1863 1863_CNP0389405 0.9393866493734918 0.8720516944383383 InChI=1S/C21H26N4O2S/c1-2-3-4-7-12-25-20(27)16(19(26)24-21(25)28)18-17-14(10-11-22-18)13-8-5-6-9-15(13)23-17/h5-6,8-9,18,22-23,26H,2-4,7,10-12H2,1H3,(H,24,28) 1857.0;958.0;1657.0;696.0;1673.0;796.0;1201.0;1001.0;1170.0;348.0;1553.0;2449.0;1025.0;1101.0 2 95.0194:[C]([c]c([n])[O])[N][C];100.9905:[n]c(nc=O)[S];111.0445:[C]([C])[N][C][c]c([n])[O];129.0548:[c]1[c][c]c2c([C])[c]nc2[c]1;183.0596:[C]([C])[C][C][C][C]n(c([c])=O)[c][S];197.035:[C]([C])[C][C]n1c([c]c(nc1[S])[O])=O;197.0781:[C]([C])[C][C][C][C]nc(nc([c])[O])[S];225.073:[C]([C])[C][C][C]n1c(c([C])c(nc1[S])[O])=O;225.1086:[c]1[c][c]c2c3[C][C][N][C](c([c])c=O)c3nc2[c]1;227.0891:[C]([C])[C][C][C][C]n1c([c]c(nc1[S])[O])=O;227.1269:[c]1[c][c]c2c3[C][C][N][C](c([c][O])[c])c3nc2[c]1;303.1477:[C]([C])[C][C][C][C]n(c([c][C]1c2c([C][C][N]1)[c][c]n2)=O)[c][S];339.2201:[C]([C])[C][C][C][C]n[c]nc([c][C]1c2c([C][C][N]1)c3[c][c][c][c]c3n2)[O];357.1802:[C]([C])[C][C][C]nc(nc([c][C]1c2c([C][C][N]1)c3[c][c][c][c]c3n2)[O])[S] 398.177647072 CNP0376866 C21H26N4O2S 95.0194:[C4H5N2O-2H]+;100.9905:[C2HN2OS]+;111.0445:[C5H7N2O]+;129.0548:[C9H7N]+;183.0596:[C9H14NOS-H]+;197.035:[C8H10N2O2S-H]+;197.0781:[C9H15N2OS-2H]+;225.073:[C10H13N2O2S]+;225.1086:[C14H10N2O+2H]+H+;227.0891:[C10H15N2O2S]+;227.1269:[C14H12N2O+2H]+H+;303.1477:[C16H21N3OS]+;339.2201:[C20H25N4O+H]+H+;357.1802:[C19H23N4OS+H]+H+ UHFFFAOYSA IIELFSNHXNFQIU 464.5916103624453 95.0194_371.8;100.9905_233.1;111.0445_327.5;129.0548_777.0;183.0596_272.0;197.035_227.6;197.0781_610.5;225.073_288.6;225.1086_482.9;227.0891_943.5;227.1269_610.5;303.1477_349.7;339.2201_266.4;357.1802_610.5 14 30 1863 1863_CNP0376866 0.9170296614736854 0.8113758906382489 InChI=1S/C23H26O6/c1-16(2)22(26)29-15-23(27,19-11-9-17(3)13-20(19)24)14-28-21(25)12-10-18-7-5-4-6-8-18/h4-13,16,24,27H,14-15H2,1-3H3 1772.0;460.0;1584.0;348.0;1672.0;796.0;1672.0;720.0;708.0;896.0;908.0;1684.0;460.0;2167.0;1224.0 2 81.0698:[c]([c]c([C])[c])[c];89.0581:[C]([C])([C])C(=O)[O];95.0194:[C](=[C][c][c])C(=O)[O];101.0594:[C]([C])([C])C(=O)O[C];111.0445:[C](=[C][c][c])C(=O)O[C];129.0548:[C]([C])([C])C(=O)O[C][C][O];183.0596:[C]([C])([C])C(=O)O[C][C](c([c])[c][O])[O];197.0781:[c]1[c]c([C])[c]c(c1C([C][O])([C][O])[O])[O];225.073:[c]1[c]c([C])[c]c(c1C([C]O[C]=O)([C][O])[O])[O];225.1086:[c]1[c]c([C])[c]c(c1[C]([C]OC([C][C])=O)[O])[O];227.0891:[c]1[c]c([C])[c]c(c1C([C]O[C]=O)([C][O])[O])[O];227.1269:[C]([C])([C])C(=O)O[C]C([C])([c]c([c][c][C])[O])[O];253.1388:[c]1[c]c([C])[c]c(c1C([C])([C]OC([C]([C])[C])=O)[O])[O];303.1477:[c]1[c][c][c]c([c]1)[C]=[C][C]O[C]C([C]OC([C]([C])[C])=O)([c][c])[O];357.1802:[c]1[c][c][c]c([c]1)[C]=[C]C(=O)O[C]C([C]OC([C]([C])[C])=O)([c][c][c][c][C])[O] 398.172938552 CNP0130009 C23H26O6 81.0698:[C6H6+2H]+H+;89.0581:[C4H7O2+H]+H+;95.0194:[C5H3O2]+;101.0594:[C5H9O2]+;111.0445:[C6H5O2+H]+H+;129.0548:[C6H10O3-H]+;183.0596:[C9H12O4-H]+;197.0781:[C10H12O4]+H+;225.073:[C11H12O5]+H+;225.1086:[C12H14O4+2H]+H+;227.0891:[C11H12O5+2H]+H+;227.1269:[C12H17O4+H]+H+;253.1388:[C14H19O4+H]+H+;303.1477:[C18H20O4+2H]+H+;357.1802:[C21H24O5]+H+ UHFFFAOYSA PSYOOPKAFUXOPK 432.26615353769216 81.0698_477.3;89.0581_333.0;95.0194_371.8;101.0594_344.1;111.0445_327.5;129.0548_777.0;183.0596_272.0;197.0781_610.5;225.073_288.6;225.1086_482.9;227.0891_943.5;227.1269_610.5;253.1388_249.8;303.1477_349.7;357.1802_610.5 15 30 1863 1863_CNP0130009 0.8887592789060019 0.7939389153362904 InChI=1S/C21H26N4O2S/c1-13(2)6-8-22-21-24-19(12-28-21)20(26)25-9-7-18-16(11-25)15-10-14(27-3)4-5-17(15)23-18/h4-5,10,12-13,23H,6-9,11H2,1-3H3,(H,22,24) 1813.0;882.0;1273.0;577.0;653.0;305.0;1377.0;1137.0;1277.0;1506.0;1934.0;1727.0;1324.0 2 95.0194:C([c][n])(N([C])[C])=O;100.9905:c([c]s)([C]=O)[n];111.0445:c([c])(C(N([C])[C])=O)[n];129.0548:[C]([C][C]([C])[C])N=cs;183.0596:[C]([C][C][C])N=c1nc([c]s1)[C]=O;197.0781:[C]([C][C]([C])[C])N=c1nc([c]s1)[C]=O;225.073:[c]1[c]c([c]c2c3[C]N([C][C]c3nc12)C([c])=O)[O];225.1086:[c]1[c][c][c]c2c3[C]N([C][C]c3nc12)C([c][c])=O;227.0891:[c]1[c]c([c]c2c3[C]N([C][C]c3nc12)C([c])=O)[O];227.1269:[C]([C][C]([C])[C])N=cs[c][c]C(N([C])[C])=O;303.1477:[C]([C][C]([C])[C])N=cs[c][c]C(N1[C][C]c2c([C]1)[c][c]n2)=O;339.2201:[c]1[c]c([c]c2c3[C]N([C][C]c3nc12)[C][c]nc=N[C][C][C]([C])[C])O[C];357.1802:[c]([c])c1c([c])c2[C]N([C][C]c2n1)C(c3[c]sc(=N[C][C][C]([C])[C])n3)=O 398.177647072 CNP0260931 C21H26N4O2S 95.0194:[C4H5N2O-2H]+;100.9905:[C3H2NOS]+H+;111.0445:[C5H6N2O]+H+;129.0548:[C6H11NS]+;183.0596:[C8H10N2OS]+H+;197.0781:[C9H13N2OS]+;225.073:[C13H10N2O2-H]+;225.1086:[C14H10N2O+2H]+H+;227.0891:[C13H10N2O2]+H+;227.1269:[C11H16N2OS+2H]+H+;303.1477:[C16H19N3OS+H]+H+;339.2201:[C20H25N4O+H]+H+;357.1802:[C19H23N4OS+H]+H+ UHFFFAOYSA FFKYWISBMBEXCT 422.9764835708162 95.0194_371.8;100.9905_233.1;111.0445_327.5;129.0548_777.0;183.0596_272.0;197.0781_610.5;225.073_288.6;225.1086_482.9;227.0891_943.5;227.1269_610.5;303.1477_349.7;339.2201_266.4;357.1802_610.5 13 30 1863 1863_CNP0260931 0.8729653279806519 0.780752671738986 InChI=1S/C21H26N4O2S/c1-13(2)12-25(15(4)26)21-24-14(3)19(28-21)20(27)22-10-9-16-11-23-18-8-6-5-7-17(16)18/h5-8,11,13,23H,9-10,12H2,1-4H3,(H,22,27) 610.0;696.0;961.0;1286.0;1591.0;1061.0;1186.0;1491.0;1490.0;405.0;448.0;1633.0 2 95.0194:c([C])([c]C(=[N])[O])[n];100.9905:C([C])([N][c]s)=O;111.0445:[c]([C])n[c][N]C([C])=O;129.0548:[c]1[c][c]c2c([C])[c]nc2[c]1;183.0596:[C]([C])[C]N(C([C])=O)c(n[c][C])s;197.035:c1([C])c(C(=[N])[O])sc(n1)[N]C([C])=O;197.0781:[C]([C])[C]N(C([C])=O)c1nc([C])[c]s1;225.073:[C]([C])[C]N(C([C])=O)c1nc([C])c([C][O])s1;225.1086:[c]1[c][c]c2c([C][C]N=C([c][c][C])[O])[c]nc2[c]1;227.0891:[C]([C])[C]N(C([C])=O)c1nc([C])c([C][O])s1;227.1269:[c]1[c][c]c2c([C][C]N=C([c][c][C])[O])[c]nc2[c]1;357.1802:[c]1[c][c]c2c([C][C]N=C(c3c([C])nc([N][C][C]([C])[C])s3)[O])[c]nc2[c]1 398.177647072 CNP0296145 C21H26N4O2S 95.0194:[C4H4N2O-H]+;100.9905:[C3H3NOS]+;111.0445:[C5H6N2O]+H+;129.0548:[C9H8N-H]+;183.0596:[C8H12N2OS-H]+;197.035:[C7H7N3O2S]+;197.0781:[C9H12N2OS]+H+;225.073:[C10H13N2O2S]+;225.1086:[C14H14N2O-H]+;227.0891:[C10H13N2O2S+H]+H+;227.1269:[C14H14N2O]+H+;357.1802:[C19H23N4OS+H]+H+ UHFFFAOYSA GHYAKVMOHTWKDF 415.9514205079564 95.0194_371.8;100.9905_233.1;111.0445_327.5;129.0548_777.0;183.0596_272.0;197.035_227.6;197.0781_610.5;225.073_288.6;225.1086_482.9;227.0891_943.5;227.1269_610.5;357.1802_610.5 12 30 1863 1863_CNP0296145 0.8655313892915115 0.7738147424510995 InChI=1S/C23H26O6/c1-19(2)18-23(26)29-22(15-17-28-21(4)25)14-12-10-8-6-5-7-9-11-13-16-27-20(3)24/h8,10-14,18,22H,15-17H2,1-4H3 696.0;448.0;348.0;1285.0;448.0;448.0;448.0;796.0;460.0;972.0;796.0 2 89.0581:[C]([C])OC([C])=O;95.0194:[C]([C])=[C][C]O[C]=O;101.0594:[C](=[C])[C]OC([C])=O;111.0445:C([C])([C])=[C]C(=O)O[C];129.0548:[C]([C][C]([C])[O])OC([C])=O;183.0596:[C]([C][C]OC([C]=[C][C])=O)OC([C])=O;197.0781:[C](=[C])[C]=[C][C]([C][C]OC([C])=O)O[C]=O;225.1086:[C](=[C])[C]([C][C]OC([C])=O)OC([C]=C([C])[C])=O;227.1269:[C](=[C])[C]([C][C]OC([C])=O)OC([C]=C([C])[C])=O;253.1388:[C](=[C])[C]=[C][C]([C][C]OC([C])=O)OC([C]=C([C])[C])=O;357.1802:C(#CC#C[C]=[C][C][O])[C]=[C][C]=[C][C]([C][C]OC([C])=O)OC([C]=C([C])[C])=O 398.172938552 CNP0123865 C23H26O6 89.0581:[C4H7O2+H]+H+;95.0194:[C5H4O2-H]+;101.0594:[C5H7O2+H]+H+;111.0445:[C6H8O2-H]+;129.0548:[C6H9O3]+;183.0596:[C9H12O4-H]+;197.0781:[C10H12O4]+H+;225.1086:[C12H17O4]+;227.1269:[C12H17O4+H]+H+;253.1388:[C14H19O4+H]+H+;357.1802:[C21H23O5+H]+H+ UHFFFAOYSA BVSZAUUZUURPHD 412.2551903865116 89.0581_333.0;95.0194_371.8;101.0594_344.1;111.0445_327.5;129.0548_777.0;183.0596_272.0;197.0781_610.5;225.1086_482.9;227.1269_610.5;253.1388_249.8;357.1802_610.5 11 30 1863 1863_CNP0123865 0.8779063448509504 0.7613280163913803 InChI=1S/C21H26N4O2S/c1-3-11-24(2)15-19-23-18(16-28-19)21(27)9-12-25(13-10-21)20(26)22-14-17-7-5-4-6-8-17/h1,4-8,16,27H,9-15H2,2H3,(H,22,26) 1729.0;1934.0;1882.0;1201.0;853.0;653.0;1691.0;610.0;918.0;958.0;1018.0;1058.0;1731.0;808.0 2 81.0698:[c]([c])c([c][c])[C];95.0194:[c]([c])[C]N=C([N])[O];100.9905:c([c]s)([C][O])[n];111.0445:[C]([C])N([C][C])C(=[N])[O];129.0548:[c]1[c]sc([C][N][C])n1;183.0596:[C]1[C]C([C][C][N]1)(c2[c]s[c]n2)[O];197.035:[C]1[C]C([C][C]N1C(=[N])[O])([c][c]s)[O];197.0781:[C]1[C]C([C][C][N]1)(c2[c]sc([C])n2)[O];225.073:[C]1[C]C([C][C]N1[C][O])(c2[c]sc([C])n2)[O];225.1086:[C][C]C([C][C])(c1[c]sc([C]N([C])[C])n1)[O];227.0891:[C]1[C]C([C][C]N1[C][O])(c2[c]sc([C])n2)[O];227.1269:[C][C]C([C][C])(c1[c]sc([C]N([C])[C])n1)[O];253.1388:C(#[C])[C]N([C])[C][c]s[c][c]C1([C][C][N][C][C]1)[O];357.1802:[c]1[c][c][c]c([c]1)[C]N=[C]N2[C][C]C([C][C]2)(c3[c]sc([C]N([C])[C])n3)[O] 398.177647072 CNP0052735 C21H26N4O2S 81.0698:[C6H6+2H]+H+;95.0194:[C4H4N2O-H]+;100.9905:[C3H2NOS]+H+;111.0445:[C5H9N2O-2H]+;129.0548:[C5H6N2S+2H]+H+;183.0596:[C8H10N2OS]+H+;197.035:[C8H11N2O2S-2H]+;197.0781:[C9H12N2OS]+H+;225.073:[C10H13N2O2S]+;225.1086:[C11H17N2OS]+;227.0891:[C10H13N2O2S+H]+H+;227.1269:[C11H17N2OS+H]+H+;253.1388:[C13H18N2OS+2H]+H+;357.1802:[C19H23N4OS+H]+H+ UHFFFAOYSA ZLQUIOFXYQWOMY 405.6028001609802 81.0698_477.3;95.0194_371.8;100.9905_233.1;111.0445_327.5;129.0548_777.0;183.0596_272.0;197.035_227.6;197.0781_610.5;225.073_288.6;225.1086_482.9;227.0891_943.5;227.1269_610.5;253.1388_249.8;357.1802_610.5 14 30 1863 1863_CNP0052735 0.8551685181210222 0.739057943213423 InChI=1S/C24H22N4O2/c29-20-14-22(24-26-23(27-30-24)19-6-2-1-3-7-19)28(16-20)15-17-9-11-18(12-10-17)21-8-4-5-13-25-21/h1-13,20,22,29H,14-16H2 1729.0;1070.0;753.0;1001.0;2545.0;653.0;348.0;708.0;1661.0;1784.0;1224.0;1013.0 2 81.0698:[c][c]c([c][c])[C];95.0194:[C]([C])c1n[c]no1;111.0445:[C]1([C][C]([c][n])[N][C]1)[O];129.0548:[c]1[c][c]c(-c([c])[c][c])n[c]1;183.0596:[c]1[c][c][c]c([c]1)-c2nc([C][C][C])on2;197.0781:[c]1[c][c][c]c([c]1)-c2nc([C][C][C][C])on2;225.1086:[c]1[c][c]c(-c2[c][c]c([c][c]2)[C][N][C][C][O])n[c]1;227.0891:[c]1[c]c([c][c]c1-[c][c])[C]N2[C][C]([C][C]2[c]o)[O];227.1269:[c]1[c][c]c(-c2[c][c]c([c][c]2)[C][N][C][C][O])n[c]1;253.1388:[c]1[c][c]c(-c2[c][c]c([c][c]2)[C]N3[C][C]([C][C]3)[O])n[c]1;303.1477:[c]1[c][c][c]c([c]1)-c2nc([C]3[C][C][C]N3[C]c4[c][c][c][c][c]4)on2;357.1802:[c]1[c][c]c(-c2[c][c]c([c][c]2)[C]N3[C][C][C][C]3c4nc(-c([c][c])[c])no4)n[c]1 398.174275944 CNP0012990 C24H22N4O2 81.0698:[C6H6+2H]+H+;95.0194:[C4H3N2O]+;111.0445:[C5H7N2O]+;129.0548:[C9H7N]+;183.0596:[C11H7N2O]+;197.0781:[C12H10N2O-H]+;225.1086:[C14H14N2O-H]+;227.0891:[C14H14NO2-H]+;227.1269:[C14H14N2O]+H+;253.1388:[C16H17N2O]+;303.1477:[C19H16N3O]+H+;357.1802:[C22H18N4O+2H]+H+ UHFFFAOYSA TWWCXDDCVKJYNH 393.738263658588 81.0698_477.3;95.0194_371.8;111.0445_327.5;129.0548_777.0;183.0596_272.0;197.0781_610.5;225.1086_482.9;227.0891_943.5;227.1269_610.5;253.1388_249.8;303.1477_349.7;357.1802_610.5 12 30 1863 1863_CNP0012990 0.8421321924487951 0.7039892480131752 InChI=1S/C23H27ClN2O2/c1-23(28)13-14-26(15-18-9-5-6-10-19(18)24)20(16-7-3-2-4-8-16)21(23)25-22(27)17-11-12-17/h2-10,17,20-21,28H,11-15H2,1H3,(H,25,27) 1729.0;1213.0;1013.0;865.0;796.0;1224.0;2648.0;1784.0;1977.0 2 81.0698:[c]([c][c][c][C])[c];129.0548:[c]1[c][c][c]c([c]1)[C][N][C][c];225.1086:[c]1[c][c][c]c([c]1)[C][C](C([C])([C])[O])N=[C][C]2[C][C]2;227.1269:[c]1[c][c][c]c([c]1)[C][C](C([C])([C])[O])N=[C][C]2[C][C]2;253.1388:[c]1[c][c][c]c([c]1)[C]2[C](C([C])([C][C][N]2)[O])N=[C][C]3[C][C]3;303.1477:[c]1[c][c][c]c([c]1)[C]N([C][C][C]([C])[O])[C]c2[c][c][c][c]c2Cl;339.2201:[c]1[c][c][c]c([c]1)[C]2[C](C([C])([C][C]N2[C][c][c][c][c])[O])N=C([C]3[C][C]3)[O];341.2357:[c]([c][c][c][C]N1[C][C]C([C])([C]([C]1c([c][c])[c][c])N=C([C]2[C][C]2)[O])[O])[c];357.1802:[c]1[c][c]c([C]N2[C][C]C([C])([C]([C]2c([c][c])[c])N=[C][C]3[C][C]3)[O])c([c]1)Cl 398.176105784 CNP0016680 C23H27ClN2O2 81.0698:[C6H6+2H]+H+;129.0548:[C9H8N-H]+;225.1086:[C15H17NO-2H]+;227.1269:[C15H17NO]+;253.1388:[C16H19N2O-2H]+;303.1477:[C18H20ClNO+H]+H+;339.2201:[C21H26N2O2]+H+;341.2357:[C21H26N2O2+2H]+H+;357.1802:[C21H23ClN2O+2H]+H+ UHFFFAOYSA LDQHCHSMRWCGIG 375.0551721855687 81.0698_477.3;129.0548_777.0;225.1086_482.9;227.1269_610.5;253.1388_249.8;303.1477_349.7;339.2201_266.4;341.2357_888.0;357.1802_610.5 9 30 1863 1863_CNP0016680 0.8257588524303046 0.682731307792442 InChI=1S/C24H22N4O2/c29-23(19-9-6-13-25-15-19)28-22(17-7-2-1-3-8-17)24(30)26-14-12-18-16-27-21-11-5-4-10-20(18)21/h1-11,13,15-16,22,27H,12,14H2,(H,26,30)(H,28,29) 1574.0;1730.0;1529.0;1529.0;1530.0;1629.0;1629.0;708.0;1573.0;1784.0;448.0;1673.0 2 95.0194:[c]([c]n[c])C(=[N])[O];111.0445:[C]([C][c][c][n])N=[C][O];129.0548:[c]1[c][c]c2c([C])[c]nc2[c]1;183.0596:[c]1[c][c][c]c([c]1)[C]N=C(c([c][c])[c])[O];197.0781:[c]1[c][c][c]c([c]1)[C]N=C(c([c][c][c])[c])[O];225.073:[c]1[c][c][c]c([c]1)[C](C(=[N])[O])N=C(c([c][c])[c])[O];225.1086:[c]1[c][c]c2c([C][C]N=C([C][c][c])[O])[c]nc2[c]1;227.0891:[c]1[c][c][c]c([c]1)[C](C(=[N])[O])N=C(c([c][c])[c])[O];227.1269:[c]1[c][c]c2c([C][C]N=C([C][c][c])[O])[c]nc2[c]1;253.1388:[c]1[c][c]c2c([C][C]N=C([C]c([c][c])[c])[O])[c]nc2[c]1;303.1477:[c]1[c][c][c]c([c]1)[C](C(=N[C][C]c2[c]nc3[c][c][c][c]c23)[O])N=[C];357.1802:[c]1[c][c]c2c([C][C]N=C([C](c([c][c])[c])N=[C]c3[c][c][c]n[c]3)[O])[c]nc2[c]1 398.174275944 CNP0339441 C24H22N4O2 95.0194:[C4H3N2O]+;111.0445:[C5H7N2O]+;129.0548:[C9H8N-H]+;183.0596:[C12H10NO-H]+;197.0781:[C13H11NO]+;225.073:[C13H11N2O2-2H]+;225.1086:[C14H13N2O]+;227.0891:[C13H11N2O2]+;227.1269:[C14H13N2O+H]+H+;253.1388:[C16H15N2O+H]+H+;303.1477:[C19H16N3O]+H+;357.1802:[C22H18N4O+2H]+H+ UHFFFAOYSA LRELACOFESENLH 363.7298565613614 95.0194_371.8;111.0445_327.5;129.0548_777.0;183.0596_272.0;197.0781_610.5;225.073_288.6;225.1086_482.9;227.0891_943.5;227.1269_610.5;253.1388_249.8;303.1477_349.7;357.1802_610.5 12 30 1863 1863_CNP0339441 0.8110672045725026 0.6817588933135503 InChI=1S/C18H26N2O8/c1-10(21)18(27,11(2)22)17(26)28-9-12-5-3-4-6-14(12)20-15(23)8-7-13(19)16(24)25/h3-6,10-11,13,21-22,27H,7-9,19H2,1-2H3,(H,20,23)(H,24,25) 1784.0;348.0;1672.0;708.0;1572.0;765.0;1572.0;1572.0;1672.0;1161.0;1324.0;2067.0;1456.0;1772.0;1784.0 2 81.0698:[c]([c][c][c][C])[c];89.0581:[C]([C])(C(=O)[O])[N];95.0194:[c]([c])[c][C]O[C]=O;101.0594:[C]([C])[C]([C]([C])[O])[O];111.0445:[C]([C][C][N])C(=N[c])[O];129.0548:[C]([C][C](C(=O)[O])[N])[C]=[N];183.0596:[c][c][c][c][C]OC([C]([C]([C])[O])[O])=O;197.0781:[c]([c][c][c][C]OC([C]([C]([C])[O])[O])=O)[c];225.073:[c]([c][c][c][C]OC(C([C][O])([C]([C])[O])[O])=O)[c];225.1086:[c]1[c][c]c([C]OC([C]([C]([C])[O])[O])=O)c([c]1)[N];227.0891:[c][c][c][c][C]OC(C([C]([C])[O])([C]([C])[O])[O])=O;227.1269:[c]([c][c][c][C]O[C]C([C]([C])[O])([C]([C])[O])[O])[c];253.1388:[c]1[c][c]c([C]O[C]C([C]([C])[O])([C]([C])[O])[O])c([c]1)[N];303.1477:[C]([C][C][N])C(=N[c][c][C]OC(C([C]([C])[O])([C]([C])[O])[O])=O)[O];357.1802:[c]([c])c([c][C]OC(C([C][C])([C]([C])[O])[O])=O)N=C([C][C][C](C(=O)[O])[N])[O] 398.1689157919999 CNP0268819 C18H26N2O8 81.0698:[C6H6+2H]+H+;89.0581:[C3H6NO2]+H+;95.0194:[C5H4O2-H]+;101.0594:[C5H9O2]+;111.0445:[C5H7N2O]+;129.0548:[C5H7N2O2+H]+H+;183.0596:[C9H11O4]+;197.0781:[C10H12O4]+H+;225.073:[C11H14O5-H]+;225.1086:[C11H12NO4+2H]+H+;227.0891:[C11H16O5-H]+;227.1269:[C12H17O4+H]+H+;253.1388:[C13H17NO4+H]+H+;303.1477:[C13H20N2O6+2H]+H+;357.1802:[C16H22N2O7+2H]+H+ UHFFFAOYSA NFINSJKQOBJWEB 363.2117959789792 81.0698_477.3;89.0581_333.0;95.0194_371.8;101.0594_344.1;111.0445_327.5;129.0548_777.0;183.0596_272.0;197.0781_610.5;225.073_288.6;225.1086_482.9;227.0891_943.5;227.1269_610.5;253.1388_249.8;303.1477_349.7;357.1802_610.5 15 30 1863 1863_CNP0268819 0.8159772509736595 0.6638768933889406 InChI=1S/C23H26O6/c1-14(2)4-6-17-12-15(5-11-19(17)25)13-20(26)21(22(27)23(28)29-3)16-7-9-18(24)10-8-16/h4-5,7-12,21-22,24-25,27H,6,13H2,1-3H3 1224.0;1324.0;1224.0;1672.0;1572.0;1672.0;908.0;1572.0;448.0;448.0;1772.0;1772.0;2067.0;1224.0 2 81.0698:[C]([C]=C([C])[C])[c];83.0849:[C]([C]=C([C])[C])[c];95.0856:[C]([C]=C([C])[C])[c][c];111.0445:[c]([c][c][C][C]=O)[c][O];121.1011:[C]([C]=C([C])[C])[c][c][c][C];129.0548:[c]([c])[C][C](C(=O)O[C])[O];183.0596:[c]1[c]c([c][c]c1[O])[C][C](C(=O)[O])[O];197.035:[c]([c][c][C]([C]=O)[C](C(=O)O[C])[O])[c][O];197.0781:[c]1[c]c([c][c]c1[O])[C][C](C(=O)O[C])[O];225.073:[c]1[c]c([c][c]c1[O])[C]([C]=O)[C](C(=O)O[C])[O];227.0891:[c]([c][c][C](C([C])=O)[C](C(=O)O[C])[O])c([c])[O];253.1388:[C]([C]=C([C])[C])[c][c][c][C]C([C][C](C(=O)O[C])[O])=O;303.1477:[C]([C]=C([C])[C])c1[c]c([c][c]c1[O])[C][C][C]([c])[C](C(=O)O[C])[O];357.1802:[C]([C]=C([C])[C])c1[c]c([c][c]c1[O])[C]C([C](c([c])[c][c])[C](C(=O)O[C])[O])=O 398.172938552 CNP0432245 C23H26O6 81.0698:[C6H9]+;83.0849:[C6H9+H]+H+;95.0856:[C7H10]+H+;111.0445:[C6H5O2+H]+H+;121.1011:[C9H12]+H+;129.0548:[C6H7O3+H]+H+;183.0596:[C9H8O4+2H]+H+;197.035:[C9H9O5]+;197.0781:[C10H11O4+H]+H+;225.073:[C11H11O5+H]+H+;227.0891:[C11H12O5+2H]+H+;253.1388:[C14H18O4+2H]+H+;303.1477:[C18H21O4+H]+H+;357.1802:[C21H24O5]+H+ UHFFFAOYSA ODOBJYBFLKOXFR 353.6850360466723 81.0698_477.3;83.0849_305.3;95.0856_538.4;111.0445_327.5;121.1011_449.6;129.0548_777.0;183.0596_272.0;197.035_227.6;197.0781_610.5;225.073_288.6;227.0891_943.5;253.1388_249.8;303.1477_349.7;357.1802_610.5 14 30 1863 1863_CNP0432245 0.8132102993251752 0.6503589994994893 InChI=1S/C23H26O6/c1-6-12(2)7-8-16-9-15-10-18(25)23(5)20(17(15)11-28-16)19(22(27)29-23)21(26)13(3)14(4)24/h7-14,24H,6H2,1-5H3 1156.0;348.0;896.0;1044.0;972.0;1072.0;348.0;1768.0;1320.0;1520.0;1144.0;696.0;696.0;2020.0;1404.0;960.0 2 81.0698:[C](=[C][C][C])[C]=[C];83.0849:[C]([C])[C]([C])[C]=[C];89.0581:[C]([C])([C][C]=O)[O];95.0194:[C]1=[C]C(=O)O[C]1[C];95.0856:[C]([C])[C]([C])[C]=[C][C];97.1006:[C]([C])[C]([C])[C]=[C][C];101.0594:[C]([C])([C]([C])[O])[C]=O;111.0445:[C]([C])=[C]C([C]([C])[O])=O;121.1011:[C]([C])[C]([C])[C]=[C][C]=[C][C];129.0548:[C]([C])([C]C([C][C]=O)=O)[O];183.0596:[C]([C])([C]C(C1=[C][C]([C])OC1=O)=O)[O];197.0781:[C]([C])([C]([C])[O])C(C1=[C][C]([C])OC1=O)=O;225.073:[C]([C])([C]([C])[O])C(C1=[C]C([C])([C]=O)OC1=O)=O;227.0891:[C]([C])([C]([C])[O])C([C]C(=O)O[C]([C])C([C])=O)=O;303.1477:[C]([C])[C]([C])[C]=[C]C(=[C])O[C]=[C][C]=C(C([C]([C])[C]([C])[O])=O)[C]=O;357.1802:[C]([C])[C]([C])[C]=[C]C1=[C][C]C(=[C]O1)C2=C(C([C]([C])[C]([C])[O])=O)C(=O)O[C]2[C] 398.172938552 CNP0251739 C23H26O6 81.0698:[C6H7+H]+H+;83.0849:[C6H11]+;89.0581:[C4H6O2+2H]+H+;95.0194:[C5H3O2]+;95.0856:[C7H11]+;97.1006:[C7H11+H]+H+;101.0594:[C5H9O2]+;111.0445:[C6H5O2+H]+H+;121.1011:[C9H12]+H+;129.0548:[C6H6O3+2H]+H+;183.0596:[C9H9O4+H]+H+;197.0781:[C10H12O4]+H+;225.073:[C11H12O5]+H+;227.0891:[C11H13O5+H]+H+;303.1477:[C18H22O4]+H+;357.1802:[C21H25O5]+ UHFFFAOYSA HKVYPGSRVJADQC 346.48328398213005 81.0698_477.3;83.0849_305.3;89.0581_333.0;95.0194_371.8;95.0856_538.4;97.1006_227.6;101.0594_344.1;111.0445_327.5;121.1011_449.6;129.0548_777.0;183.0596_272.0;197.0781_610.5;225.073_288.6;227.0891_943.5;303.1477_349.7;357.1802_610.5 16 30 1863 1863_CNP0251739 0.8243052550793314 0.6446729325394002 InChI=1S/C22H19N7O/c23-12-16-3-5-17(6-4-16)14-28-10-1-2-19(28)22-26-21(27-30-22)18-7-8-20(25-13-18)29-11-9-24-15-29/h3-9,11,13,15,19H,1-2,10,14H2/p+1 1729.0;1001.0;1101.0;1643.0;1320.0;1668.0;1698.0;653.0;2103.0;753.0;1761.0;1761.0;1798.0 2 81.0698:[c]([c])c([c][c])[C];95.0194:[C]([C])c1n[c]no1;111.0445:[C]([C])[C]c1n[c]no1;129.0548:[c]1[c]c([c][c]c1[C][N][C])[C];183.0596:[c]1[c]c([c]nc1-n2[c][c]n[c]2)-c([n])[n];197.035:[c]1[c]c([c]nc1-n2[c][c]n[c]2)-[c]n[c]o;197.0781:[c]1[c]c([c]nc1-n2[c][c]n[c]2)-c(n[c])[n];225.073:[c]1[c]c([c]nc1-n2[c][c]n[c]2)-c3nc([C])on3;225.1086:[c]1[c]c([c]nc1-n2[c][c]n[c]2)-c(n[c][C][C])[n];227.0891:[c]1[c]c([c]nc1-n2[c][c]n[c]2)-c3nc([C])on3;253.1388:[C]1[C][C][N][C]1[c]n[c]-c2[c][c]c(n[c]2)-n3[c][c]n[c]3;303.1477:[C]1[C][C]N([C]c2[c][c]c([c][c]2)C#[N+])[C]1[c]n[c]-c3[c][c][c]n[c]3;357.1802:[C]1[C][C]N([C]c2[c][c][c][c][c]2)[C]1[c]nc(-c3[c][c]c(n[c]3)-n4[c][c]n[c]4)[n] 398.17238468009 CNP0266378 C22H20N7O+ 81.0698:[C6H6+2H]+H+;95.0194:[C4H3N2O]+;111.0445:[C5H5N2O+H]+H+;129.0548:[C9H8N-H]+;183.0596:[C9H6N5-H]+;197.035:[C10H6N4O-H]+;197.0781:[C10H6N5]+H+;225.073:[C11H7N5O]+;225.1086:[C12H9N5+H]+H+;227.0891:[C11H7N5O+H]+H+;253.1388:[C14H13N5+H]+H+;303.1477:[C19H17N4+H]+H+;357.1802:[C21H19N6+H]+H+ UHFFFAOYSA XZOBVBRVZLABLD 343.45399222974385 81.0698_477.3;95.0194_371.8;111.0445_327.5;129.0548_777.0;183.0596_272.0;197.035_227.6;197.0781_610.5;225.073_288.6;225.1086_482.9;227.0891_943.5;253.1388_249.8;303.1477_349.7;357.1802_610.5 13 30 1863 1863_CNP0266378 0.7881569580817849 0.6330415174713359 InChI=1S/C23H26O6/c1-5-28-21-19-18(27-4)13-11-16(20(19)29-22(21)23(2,3)26)17(25)12-8-14-6-9-15(24)10-7-14/h6-13,21-22,24,26H,5H2,1-4H3 708.0;2032.0;1068.0;1572.0;1256.0;1684.0;2132.0;1584.0;908.0;1224.0;448.0;2044.0;1224.0 2 89.0581:C([C])([C])([C][O])[O];95.0194:c([c])([c][c][O])O[C];101.0594:[C]([C])(C([C])([C])[O])[O];111.0445:[C]([C])O[C]1[c][c]O[C]1;129.0548:[C]([C]O[C])(C([C])([C])[O])[O];183.0596:c1([c]O[C])[c]O[C]([C]1[O])C([C])([C])[O];197.035:[c]1[c]c([c][c]c1[O])[C]=[C]C([c]c([c])[O])=O;197.0781:c([c])(c1[c]O[C]([C]1[O])C([C])([C])[O])O[C];225.1086:[c]1[c][c]c2c(c1O[C])[C]([C](C([C])([C])[O])O2)[O];227.1269:[C]([C])O[C]1c(c([c])O[C])[c]O[C]1C([C])([C])[O];253.1388:[C]([C])O[C]1c2c([c][c][c]c2O[C]1C([C])([C])[O])O[C];303.1477:[C]([C])O[C](c1c([c][c]c(C([C]=[C][c])=O)[c]1)O[C])[C]C([C])([C])[O];357.1802:[C]([C])O[C]1c2c([c][c]c(C([C]=[C]c([c])[c][c])=O)c2O[C]1C([C])([C])[O])O[C] 398.172938552 CNP0354461 C23H26O6 89.0581:[C4H8O2]+H+;95.0194:[C5H4O2-H]+;101.0594:[C5H9O2]+;111.0445:[C6H7O2]+;129.0548:[C6H11O3-2H]+;183.0596:[C9H12O4-H]+;197.035:[C12H7O3-2H]+;197.0781:[C10H13O4]+;225.1086:[C12H14O4+2H]+H+;227.1269:[C12H18O4]+H+;253.1388:[C14H19O4+H]+H+;303.1477:[C18H21O4+H]+H+;357.1802:[C21H24O5]+H+ UHFFFAOYSA MTFSPOOVZVACDU 337.2572748886389 89.0581_333.0;95.0194_371.8;101.0594_344.1;111.0445_327.5;129.0548_777.0;183.0596_272.0;197.035_227.6;197.0781_610.5;225.1086_482.9;227.1269_610.5;253.1388_249.8;303.1477_349.7;357.1802_610.5 13 30 1863 1863_CNP0354461 0.7874038155479668 0.6272278941403009 InChI=1S/C23H26O6/c1-14(2)15(13-24)12-22-19(25)17-10-6-7-11-18(17)20(26)23(22,29-22)21(27)28-16-8-4-3-5-9-16/h6-7,10-11,16,24H,3-5,8-9,12-13H2,1-2H3 708.0;360.0;2020.0;1144.0;1244.0;1056.0;1144.0;1144.0;1308.0;1592.0;1508.0;1144.0;1144.0 2 81.0698:C([C])([C])=C([C])[C];83.0849:[C]1[C][C][C][C][C]1;95.0194:c([c])([c][C]=O)[C]=O;101.0594:[C]([C])[C]([C])O[C]=O;111.0445:[C]([C])[C]([C][C])O[C]=O;183.0596:C([C])([C])=C([C][C]1[C](C(=O)[O])O1)[C][O];197.0781:C([C])([C])=C([C]C1([C]=O)[C]([C]=O)O1)[C][O];225.073:[C]1[C][C][C][C]([C]1)OC(C2([C]=O)[C]([C]=O)O2)=O;225.1086:[C]1[C][C][C][C]([C]1)OC([C]2[C]([C][C][C][O])O2)=O;227.0891:C([C])([C])=C([C]C1([C]=O)[C](C(=O)O[C])O1)[C][O];227.1269:[C]1[C][C][C][C]([C]1)OC([C]2[C]([C][C][C][O])O2)=O;253.1388:[C]1[C][C][C][C]([C]1)OC([C]2[C]([C]C([C][O])=[C][C])O2)=O;357.1802:[C]1[C][C][C][C]([C]1)OC(C2(C(c3[c][c][c][c][c]3)=O)[C]([C]C([C][O])=[C][C])O2)=O 398.172938552 CNP0097432 C23H26O6 81.0698:[C6H9]+;83.0849:[C6H11]+;95.0194:[C5HO2+H]+H+;101.0594:[C5H7O2+H]+H+;111.0445:[C6H9O2-2H]+;183.0596:[C9H11O4]+;197.0781:[C10H11O4+H]+H+;225.073:[C11H11O5+H]+H+;225.1086:[C12H16O4]+H+;227.0891:[C11H12O5+2H]+H+;227.1269:[C12H16O4+2H]+H+;253.1388:[C14H19O4+H]+H+;357.1802:[C21H23O5+H]+H+ UHFFFAOYSA OEHZIHMQTHMCMM 334.1600265917408 81.0698_477.3;83.0849_305.3;95.0194_371.8;101.0594_344.1;111.0445_327.5;183.0596_272.0;197.0781_610.5;225.073_288.6;225.1086_482.9;227.0891_943.5;227.1269_610.5;253.1388_249.8;357.1802_610.5 13 30 1863 1863_CNP0097432 0.7944507240579503 0.5990820638801574 InChI=1S/C23H26O6/c1-14(2)4-6-17-12-15(5-11-20(17)25)13-19(22(26)27)21(23(28)29-3)16-7-9-18(24)10-8-16/h4-5,7-12,19,21,24-25H,6,13H2,1-3H3,(H,26,27) 1224.0;1324.0;1772.0;1224.0;1572.0;1572.0;1572.0;1572.0;1672.0;448.0;1772.0;1772.0;2067.0;1224.0 2 81.0698:[C]([C]=C([C])[C])[c];83.0849:[C]([C]=C([C])[C])[c];95.0194:[c]([c])[C]C(=O)O[C];95.0856:[C]([C]=C([C])[C])[c][c];111.0445:c([c])([c])[C]C(=O)O[C];121.1011:[C]([C]=C([C])[C])[c][c][c][C];183.0596:[c][c][c][C]([C]([C])C(=O)[O])C(=O)O[C];197.035:[c]([c][c][C]([C]C(=O)[O])C(=O)O[C])[c][O];197.0781:[c][c]c([c])[C]([C]([C])C(=O)[O])C(=O)O[C];225.073:[c]1[c]c([c][c]c1[O])[C]([C]C(=O)[O])C(=O)O[C];227.0891:[c]([c][c][C]([C]([C])C(=O)[O])C(=O)O[C])c([c])[O];253.1388:[C]([C]=C([C])[C])[c][c][c][C][C]([C]C(=O)O[C])C(=O)[O];303.1477:[C]([C]=C([C])[C])c1[c]c([c][c]c1[O])[C][C]([C]([c])C(=O)O[C])[C][O];357.1802:[C]([C]=C([C])[C])c1[c]c([c][c]c1[O])[C][C]([C](c([c])[c][c])C(=O)O[C])C(=O)[O] 398.172938552 CNP0432840 C23H26O6 81.0698:[C6H9]+;83.0849:[C6H9+H]+H+;95.0194:[C5H5O2-2H]+;95.0856:[C7H10]+H+;111.0445:[C6H6O2]+H+;121.1011:[C9H12]+H+;183.0596:[C9H10O4]+H+;197.035:[C9H9O5]+;197.0781:[C10H11O4+H]+H+;225.073:[C11H11O5+H]+H+;227.0891:[C11H12O5+2H]+H+;253.1388:[C14H18O4+2H]+H+;303.1477:[C18H21O4+H]+H+;357.1802:[C21H24O5]+H+ UHFFFAOYSA PQVPYQLEBUZLDC 319.165139604026 81.0698_477.3;83.0849_305.3;95.0194_371.8;95.0856_538.4;111.0445_327.5;121.1011_449.6;183.0596_272.0;197.035_227.6;197.0781_610.5;225.073_288.6;227.0891_943.5;253.1388_249.8;303.1477_349.7;357.1802_610.5 14 30 1863 1863_CNP0432840 0.7737445042561248 0.5989115942276464 InChI=1S/C23H26O6/c1-23(2)9-8-13-17(29-23)7-6-14-21(24)16(12-28-22(13)14)15-10-19(26-4)20(27-5)11-18(15)25-3/h6-7,10-11,16H,8-9,12H2,1-5H3 2132.0;2196.0;1572.0;1944.0;2144.0;1324.0;1324.0;1944.0;1684.0;1932.0;1168.0;1168.0;1651.0;2032.0;2032.0;1144.0 2 81.0698:[c]([c])[c][c][C][C];83.0849:[C]([C][c])[C]([C])[C];95.0194:[C]1[C]O[c][c]C1=O;95.0856:[C]([C][c][c])[C]([C])[C];97.1006:[C]([C][c][c])[C]([C])[C];101.0594:c([c])([c]O[C])O[C];111.0445:c([c])(c([c])O[C])O[C];121.1011:[c]([c])[c][c][C][C][C]([C])[C];129.0548:[c]([c]c([c]O[C])O[C])[O];183.0596:[C]([C][O])([c]c([c][c]O[C])O[C])[C]=O;197.0781:c1([c]c(c([c]c1[O])O[C])O[C])[C][C][O];225.073:c1([c]c(c([c]c1[O])O[C])O[C])[C]([C][O])[C]=O;225.1086:c1([c]c(c([c]c1O[C])O[C])O[C])[C]([C][O])[C];227.0891:[C]([C][O])([c]c([c]c([c]O[C])O[C])O[C])[C]=O;303.1477:[C]([C][c][c]O[C][C]c1[c]c(c([c]c1O[C])O[C])O[C])[C]([C])[C];357.1802:[c]1[c][c]c(c2[C][C][C]([C])Oc12)O[C][C]c3[c]c(c([c]c3O[C])O[C])O[C] 398.172938552 CNP0346366 C23H26O6 81.0698:[C6H6+2H]+H+;83.0849:[C6H10]+H+;95.0194:[C5H3O2]+;95.0856:[C7H10]+H+;97.1006:[C7H10+2H]+H+;101.0594:[C5H7O2+H]+H+;111.0445:[C6H8O2-H]+;121.1011:[C9H12]+H+;129.0548:[C6H7O3+H]+H+;183.0596:[C9H10O4]+H+;197.0781:[C10H11O4+H]+H+;225.073:[C11H11O5+H]+H+;225.1086:[C12H14O4+2H]+H+;227.0891:[C11H13O5+H]+H+;303.1477:[C18H24O4-H]+;357.1802:[C21H23O5+H]+H+ UHFFFAOYSA YWJBVFLXWBJTKS 319.07432071005087 81.0698_477.3;83.0849_305.3;95.0194_371.8;95.0856_538.4;97.1006_227.6;101.0594_344.1;111.0445_327.5;121.1011_449.6;129.0548_777.0;183.0596_272.0;197.0781_610.5;225.073_288.6;225.1086_482.9;227.0891_943.5;303.1477_349.7;357.1802_610.5 16 30 1863 1863_CNP0346366 0.7686331960458395 0.5848202239683727 InChI=1S/C23H26O6/c1-13-9-10-23-17(14(2)20(25)29-23)12-18(24)22(23,3)19(11-13)28-21(26)15-5-7-16(27-4)8-6-15/h5-8,11,14,17,19H,9-10,12H2,1-4H3 1056.0;1156.0;1156.0;1144.0;1244.0;1156.0;1520.0;1768.0;1044.0;1604.0;696.0;1768.0 2 81.0698:[C][C]C([C])=[C][C];83.0849:[C][C]C([C])=[C][C];95.0194:[C]([C])=[C][C]O[C]=O;101.0594:[C]([C])([C][C])C(=O)[O];111.0445:C([C])([C])=[C][C]O[C]=O;129.0548:[C]([C])([C][C][C]=O)C(=O)[O];197.0781:[C]1([C])[C]2[C]C(C([C])([C][O])[C]2OC1=O)=O;225.073:[C]1([C])[C]2[C]C(C([C])([C]O[C]=O)[C]2OC1=O)=O;225.1086:[C]([C])C12[C]([C]C(C1([C])[C][O])=O)[C]([C])C(=O)O2;253.1388:[C]([C][C][C])C12[C]([C]C(C1([C])[C][O])=O)[C]([C])C(=O)O2;303.1477:[c]1[c]c([c][c]c1O[C])C(=O)O[C]C2([C])C([C][C]([C][C])[C]2[C])=O;357.1802:[c]1[c]c([c][c]c1O[C])C(=O)O[C]2[C]=C([C])[C][C]C3([C][C]([C])C(=O)O3)[C]2[C] 398.172938552 CNP0371810 C23H26O6 81.0698:[C6H9]+;83.0849:[C6H9+H]+H+;95.0194:[C5H5O2-2H]+;101.0594:[C5H7O2+H]+H+;111.0445:[C6H7O2]+;129.0548:[C6H7O3+H]+H+;197.0781:[C10H11O4+H]+H+;225.073:[C11H11O5+H]+H+;225.1086:[C12H15O4+H]+H+;253.1388:[C14H18O4+2H]+H+;303.1477:[C18H20O4+2H]+H+;357.1802:[C21H24O5]+H+ UHFFFAOYSA ANKOXDUVGZYADZ 311.56704511764923 81.0698_477.3;83.0849_305.3;95.0194_371.8;101.0594_344.1;111.0445_327.5;129.0548_777.0;197.0781_610.5;225.073_288.6;225.1086_482.9;253.1388_249.8;303.1477_349.7;357.1802_610.5 12 30 1863 1863_CNP0371810 0.7842379263423906 0.5795973389493324 InChI=1S/C18H27ClN4O4/c1-9(24)20-14-12(7-22-5-3-10(19)15(14)22)27-18(25)21(2)16-13-8-23-6-4-11(26-13)17(16)23/h10-17H,3-8H2,1-2H3,(H,20,24) 1058.0;1201.0;1101.0;1001.0;1034.0;843.0;1449.0;1361.0;820.0 2 89.0581:[N]([C])C(=O)O[C];111.0445:C([C])(=N[C][C][N][C])[O];183.0596:[C]1[C][C]([C]2[C]([C][C]N12)N=[C][C])Cl;197.0781:C([C])(=N[C]1[C]([C][N][C]1)OC([N][C])=O)[O];225.1086:[C]([C])N1[C][C]([C]([C]1)N=C([C])[O])OC([N][C])=O;227.1269:[C]([C])N1[C][C]([C]([C]1)N=C([C])[O])OC([N][C])=O;253.1388:[C]1[C][C][C]2[C]([C]([C]N12)OC(N([C])[C])=O)N=C([C])[O];303.1477:[C]1[C][C][C]2[C][C]([C]N12)OC(N([C])[C]3[C]4[C]N5[C][C][C]([C]35)O4)=O;357.1802:[C]1[C][C]([C]2[C]([C]([C]N12)OC(N([C])[C][C][C][N][C][C])=O)N=C([C])[O])Cl 398.172083024 CNP0279956 C18H27ClN4O4 89.0581:[C3H4NO2+2H]+H+;111.0445:[C5H8N2O-H]+;183.0596:[C9H13ClN2-H]+;197.0781:[C8H12N3O3-H]+;225.1086:[C10H16N3O3-H]+;227.1269:[C10H16N3O3]+H+;253.1388:[C12H18N3O3]+H+;303.1477:[C16H23N3O3-2H]+;357.1802:[C16H25ClN4O3]+H+ UHFFFAOYSA CPFZPQRTCRBNRM 308.78451676845924 89.0581_333.0;111.0445_327.5;183.0596_272.0;197.0781_610.5;225.1086_482.9;227.1269_610.5;253.1388_249.8;303.1477_349.7;357.1802_610.5 9 30 1863 1863_CNP0279956 0.7582014749859199 0.5775564100336912 InChI=1S/C21H26N4O2S/c26-18-9-17-10-24(20(27)8-16-4-2-1-3-5-16)15-21(25(17)11-18)13-23(14-21)12-19-22-6-7-28-19/h1-7,17-18,26H,8-15H2 1772.0;1882.0;1213.0;1013.0;1113.0;2077.0;1115.0;2028.0;1549.0;1596.0 2 81.0698:[c]([c])c([c][c])[C];111.0445:[C]1([C][C]([C][N]1)[O])[C][N];129.0548:[c]1[c][c][c]c([c]1)[C][C][N][C];197.0781:[C]1[C][C]([C]N1[C]2[C]N([C][c]s)[C]2)[O];225.1086:[c]1[c][c][c]c([c]1)[C]C(N([C][C]2[C][C][C][N]2)[C])=O;227.1269:[c]1[c][c][c]c([c]1)[C]C(N([C][C]2[C][C][C][N]2)[C])=O;253.1388:[c]1[c][c][c]c([c]1)[C]C(N2[C][C]3[C][C][C]N3[C]([C])[C]2)=O;303.1477:[c]([c])c([c][c])[C]C(N([C])[C][C]1[C]N([C]c2n[c][c]s2)[C]1)=O;339.2201:[c]1[c][c][c]c([c]1)[C][C]N2[C][C]3[C][C]([C]N3C4([C]N([C][c]n[c])[C]4)[C]2)[O];357.1802:[c]1[c][c][c]c([c]1)[C]C(N2[C][C]([C])N([C])[C]([C][N][C]c3n[c][c]s3)[C]2)=O 398.177647072 CNP0016302 C21H26N4O2S 81.0698:[C6H6+2H]+H+;111.0445:[C5H9N2O-2H]+;129.0548:[C9H9N-2H]+;197.0781:[C9H13N2OS]+;225.1086:[C14H15N2O-2H]+;227.1269:[C14H15N2O]+;253.1388:[C16H18N2O-H]+;303.1477:[C16H18N3OS+2H]+H+;339.2201:[C20H25N4O+H]+H+;357.1802:[C19H22N4OS+2H]+H+ UHFFFAOYSA SFVNPLVFLJFMRN 307.6971976822166 81.0698_477.3;111.0445_327.5;129.0548_777.0;197.0781_610.5;225.1086_482.9;227.1269_610.5;253.1388_249.8;303.1477_349.7;339.2201_266.4;357.1802_610.5 10 30 1863 1863_CNP0016302 0.7537372215177474 0.5749664855935253 InChI=1S/C21H23FN4O3/c1-13(20(28)24-17-6-3-2-5-16(17)22)23-21(29)25-10-14-9-15(12-25)18-7-4-8-19(27)26(18)11-14/h2-8,13-15H,9-12H2,1H3,(H,23,29)(H,24,28) 1670.0;853.0;305.0;1773.0;305.0;713.0;917.0;915.0;1529.0 2 81.0698:[c]([c])[c][C]([C])[C];95.0194:[c]1[c][c]c([c][c]1)F;111.0445:[c]1[c][c]c(c([c]1)[N])F;129.0548:[C]([C])(C(=[N])[O])N=C([N])[O];183.0596:[c]([c])c([c]F)N=C([C]([C])N=[C][O])[O];197.0781:[c]1[c][c]c(c([c]1)N=C([C]N=[C][O])[O])F;253.1388:[C]([C])([C][O])N=C(N1[C][C]2[C][C]([C]1)[c]n([C]2)c=O)[O];303.1477:[c]1[c][c]c(n2[C][C]3[C][C]([C]N([C]3)C(=N[C]([C])C(=[N])[O])[O])c12)=O;357.1802:[c]1[c][c]c(c([c]1)N=C([C]([C])N=C(N2[C][C]3[C][C]([C]2)c([c][c])n[C]3)[O])[O])F 398.175418816 CNP0296275 C21H23FN4O3 81.0698:[C6H7+H]+H+;95.0194:[C6H4F]+;111.0445:[C6H4FN+H]+H+;129.0548:[C4H6N3O2]+H+;183.0596:[C8H8FN2O2]+;197.0781:[C9H7FN2O2+2H]+H+;253.1388:[C12H16N3O3+2H]+H+;303.1477:[C15H19N4O3]+;357.1802:[C19H22FN4O2]+ UHFFFAOYSA BXOQJBGROPBBGC 306.3173974088524 81.0698_477.3;95.0194_371.8;111.0445_327.5;129.0548_777.0;183.0596_272.0;197.0781_610.5;253.1388_249.8;303.1477_349.7;357.1802_610.5 9 30 1863 1863_CNP0296275 0.7507686297055197 0.5749664855935253 InChI=1S/C21H23FN4O3/c1-13(20(28)24-17-5-2-4-16(22)9-17)23-21(29)25-10-14-8-15(12-25)18-6-3-7-19(27)26(18)11-14/h2-7,9,13-15H,8,10-12H2,1H3,(H,23,29)(H,24,28) 1670.0;853.0;305.0;1773.0;305.0;713.0;917.0;915.0;1529.0 2 81.0698:[c]([c])[c][C]([C])[C];95.0194:[c]1[c][c][c][c]c1F;111.0445:[c]1[c][c]c([c]c1F)[N];129.0548:[C]([C])(C(=[N])[O])N=C([N])[O];183.0596:[C]([C])(C(=N[c][c]c([c])F)[O])N=[C][O];197.0781:[c]1[c][c]c([c]c1F)N=C([C]N=[C][O])[O];253.1388:[C]([C])([C][O])N=C(N1[C][C]2[C][C]([C]1)[c]n([C]2)c=O)[O];303.1477:[c]1[c][c]c(n2[C][C]3[C][C]([C]N([C]3)C(=N[C]([C])C(=[N])[O])[O])c12)=O;357.1802:[c]1[c][c]c([c]c1F)N=C([C]([C])N=C(N2[C][C]3[C][C]([C]2)c([c][c])n[C]3)[O])[O] 398.175418816 CNP0374963 C21H23FN4O3 81.0698:[C6H7+H]+H+;95.0194:[C6H4F]+;111.0445:[C6H4FN+H]+H+;129.0548:[C4H6N3O2]+H+;183.0596:[C8H8FN2O2]+;197.0781:[C9H7FN2O2+2H]+H+;253.1388:[C12H16N3O3+2H]+H+;303.1477:[C15H19N4O3]+;357.1802:[C19H22FN4O2]+ UHFFFAOYSA GJLOQKPEKVPEGK 306.3173974088524 81.0698_477.3;95.0194_371.8;111.0445_327.5;129.0548_777.0;183.0596_272.0;197.0781_610.5;253.1388_249.8;303.1477_349.7;357.1802_610.5 9 30 1863 1863_CNP0374963 0.7507811793157905 0.5745817799835075 InChI=1S/C21H23FN4O3/c1-27-12-13-28-20-16(7-4-10-23-20)19-24-21(29-25-19)18-9-5-11-26(18)14-15-6-2-3-8-17(15)22/h2-4,6-8,10,18H,5,9,11-14H2,1H3 1729.0;1772.0;1325.0;348.0;808.0;1730.0;1673.0;348.0;1101.0;2203.0;1673.0 2 81.0698:[c]([c][c][c][C])[c];89.0581:[C]([C]O[C])O[c];95.0194:[c]1[c][c][c]c([c]1)F;101.0594:[C]([C]O[C])O[c][c];111.0445:[C]([C])[C]c1n[c]no1;183.0596:[C]([C]O[C])Oc([c]-c1n[c]on1)[n];197.0781:[C]([C]O[C])Oc([c]-c1n[c]on1)n[c];227.0891:[c]1[c][c]n[c]c1-c2nc([C]3[C][C][C]N3[C])on2;253.1388:[C]1[C][C][N][C]1c2nc(-[c]c([n])O[C][C]O[C])no2;303.1477:[c]1[c][c]nc(c1-c2nc([C]3[C][C][C]N3[C])on2)O[C][C]O[C];357.1802:[c]1[c][c]c([C][N][C]([C])[c]nc(-c2[c][c][c]nc2O[C][C]O[C])[n])c([c]1)F 398.175418816 CNP0015623 C21H23FN4O3 81.0698:[C6H6+2H]+H+;89.0581:[C4H7O2+H]+H+;95.0194:[C6H4F]+;101.0594:[C5H7O2+H]+H+;111.0445:[C5H5N2O+H]+H+;183.0596:[C7H7N3O3+H]+H+;197.0781:[C8H8N3O3+2H]+H+;227.0891:[C12H12N4O-H]+;253.1388:[C11H14N4O3+2H]+H+;303.1477:[C15H19N4O3]+;357.1802:[C19H19FN4O2+2H]+H+ UHFFFAOYSA MCCVQOSIGQEQAH 306.1124428172685 81.0698_477.3;89.0581_333.0;95.0194_371.8;101.0594_344.1;111.0445_327.5;183.0596_272.0;197.0781_610.5;227.0891_943.5;253.1388_249.8;303.1477_349.7;357.1802_610.5 11 30 1863 1863_CNP0015623 0.7492431327739045 0.554508027995674 InChI=1S/C22H26N2O3S/c1-11-15-8-9-22(3)10-16-18(12(2)17(22)19(15)27-20(11)26)24-21(28-16)23-13-4-6-14(25)7-5-13/h4-7,11-12,15,17,19,25H,8-10H2,1-3H3,(H,23,24) 1492.0;1392.0;1244.0;1492.0;1392.0;1768.0;796.0;1392.0;1882.0;1942.0;1932.0;1854.0;2054.0;2550.0 2 81.0698:[C]([C][C])[C]([C])[C];83.0849:[C]([C][C])[C]([C])[C];95.0194:[C]1([C])[C]C(=O)O[C]1;95.0856:[C]([C][C][C][C])[C][C];97.1006:[C]([C][C][C][C])[C][C];101.0594:[C]([C])([C][C])C(=O)[O];111.0445:[C]1([C])[C]([C])[C]OC1=O;111.1161:[C]([C][C][C][C])[C]([C])[C];121.1011:[C]1([C])[C]C([C])([C])[C][c][c]1;253.1388:[c]1[c]c([c][c]c1[O])[N][c]nc2[C]([C])[C]C([C])([C])[C][c]2;303.1477:[C]1[C][C]([C][C])[C]([C]2[C]([C])c3c([C]C12[C])sc([N][c][c])n3)[O];339.2201:[c]1[c]c([c][c]c1[O])[N][c]nc2[C]([C])[C]3[C]([C]([C][C]C3([C])[C][c]2)[C][C])[O];341.2357:[c]1[c]c([c][c]c1[O])[N][c]nc2[C]([C])[C]3[C]([C]([C][C]C3([C])[C][c]2)[C][C])[O];357.1802:[c][c]c([c][c])[N][c]sc1[C]C2([C])[C][C][C]3[C]([C])C(=O)O[C]3[C]2[C]([C])[c]1 398.166413692 CNP0038855 C22H26N2O3S 81.0698:[C6H10-H]+;83.0849:[C6H10]+H+;95.0194:[C5H5O2-2H]+;95.0856:[C7H12-H]+;97.1006:[C7H12]+H+;101.0594:[C5H7O2+H]+H+;111.0445:[C6H8O2-H]+;111.1161:[C8H14]+H+;121.1011:[C9H12]+H+;253.1388:[C16H18N2O-H]+;303.1477:[C17H22N2OS]+H+;339.2201:[C21H26N2O2]+H+;341.2357:[C21H26N2O2+2H]+H+;357.1802:[C21H25NO2S+H]+H+ UHFFFAOYSA JPWJSUFHXXKTOH 295.4180117169993 81.0698_477.3;83.0849_305.3;95.0194_371.8;95.0856_538.4;97.1006_227.6;101.0594_344.1;111.0445_327.5;111.1161_283.1;121.1011_449.6;253.1388_249.8;303.1477_349.7;339.2201_266.4;341.2357_888.0;357.1802_610.5 14 30 1863 1863_CNP0038855 0.7446910683636814 0.5459126422299132 InChI=1S/C23H26O6/c1-12(2)6-7-16-18(28-5)9-14-8-15-10-23(4,29-13(3)24)11-17(25)19(15)22(27)20(14)21(16)26/h6-9,12,26-27H,10-11H2,1-5H3 1224.0;1324.0;1324.0;2184.0;1772.0;1784.0;696.0;1539.0;2120.0;460.0;696.0;1772.0 2 81.0698:[C](=[C][C]([C])[C])[c];83.0849:[C](=[C][C]([C])[C])[c];95.0194:c([c])([c][c][O])O[C];95.0856:[C](=[C][C]([C])[C])[c][c];101.0594:C([C])(=O)O[C]([C])[C];111.0445:[C]([C])O[C]([C])[C][C]=O;129.0548:C([C])(=O)O[C]([C])[C][C]=O;183.0596:[c]1[C]C([C])([C]C(c1[c][O])=O)O[C]=O;197.0781:C([C])(=O)OC1([C])[C][c]c(C([C]1)=O)[c][O];225.073:C([C])(=O)OC([C])([C])[C]C([c]c([c][c][O])[O])=O;303.1477:[C](=[C][C]([C])[C])[c]c(c1[c][c]c([C][C]([C])OC([C])=O)[c]c1[O])[O];357.1802:[C](=[C][C]([C])[C])c1c([c]c2[c]c3[C]C([C])([C]C(c3c(c2c1[O])[O])=O)[O])O[C] 398.172938552 CNP0333862 C23H26O6 81.0698:[C6H9]+;83.0849:[C6H9+H]+H+;95.0194:[C5H5O2-2H]+;95.0856:[C7H8+2H]+H+;101.0594:[C5H8O2]+H+;111.0445:[C6H8O2-H]+;129.0548:[C6H8O3]+H+;183.0596:[C9H8O4+2H]+H+;197.0781:[C10H11O4+H]+H+;225.073:[C11H12O5]+H+;303.1477:[C18H20O4+2H]+H+;357.1802:[C21H23O5+H]+H+ UHFFFAOYSA KICSREDCVHEFSG 290.8387601197952 81.0698_477.3;83.0849_305.3;95.0194_371.8;95.0856_538.4;101.0594_344.1;111.0445_327.5;129.0548_777.0;183.0596_272.0;197.0781_610.5;225.073_288.6;303.1477_349.7;357.1802_610.5 12 30 1863 1863_CNP0333862 0.7397811820344301 0.5387385204699869 InChI=1S/C22H26N2O3S/c1-27-10-9-21(25)23-12-15-11-17(14-23)20-8-7-19(22(26)24(20)13-15)16-3-5-18(28-2)6-4-16/h3-8,15,17H,9-14H2,1-2H3 1670.0;1596.0;1977.0;405.0;1168.0;1672.0;1529.0;1082.0;1570.0;968.0 2 81.0698:[c]([c])[c][C]([C])[C];89.0581:[C]([C][C]=O)O[C];183.0596:[c]1[c]c([c][c][c]1)-c2[c][c][c]n([C])c2=O;197.035:[c]1[c]c([c][c]c1S[C])-c2[c][c][c]n[c]2;197.0781:[c]1[c]c(-c([c])[c])c(n2[C][C][C][C]([C])c12)=O;225.1086:[c]1[c]c([c][c][c]1)-c2[c][c]c3[C][C][C][C]n3c2=O;227.0891:[c]1[c]c(-[c])c(n2[C][C]3[C][C]([C]N([C]3)[C]=O)c12)=O;227.1269:[c]1[c]c(-c([c])[c])c(n2[C][C]3[C][C]([C][N][C]3)c12)=O;253.1388:[c]1[c]c([c][c][c]1)-c2[c][c]c3[C]([C][C]([C])[C]n3c2=O)[C];357.1802:[c]([c]c([c])-[c][c][c][c][C]1[C][C]([C]N([C]1)C([C][C]O[C])=O)[C])c([c])S[C] 398.1664136920001 CNP0064658 C22H26N2O3S 81.0698:[C6H7+H]+H+;89.0581:[C4H7O2+H]+H+;183.0596:[C12H8NO]+H+;197.035:[C12H9NS-2H]+;197.0781:[C13H12NO-H]+;225.1086:[C15H12NO+2H]+H+;227.0891:[C13H12N2O2-H]+;227.1269:[C14H14N2O]+H+;253.1388:[C17H16NO+2H]+H+;357.1802:[C21H26NO2S]+H+ UHFFFAOYSA MOJORYQGUSRLJX 287.01669681479 81.0698_477.3;89.0581_333.0;183.0596_272.0;197.035_227.6;197.0781_610.5;225.1086_482.9;227.0891_943.5;227.1269_610.5;253.1388_249.8;357.1802_610.5 10 30 1863 1863_CNP0064658 0.7314986017330998 0.5307075645043349 InChI=1S/C21H23FN4O3/c22-16-4-6-17(7-5-16)24-19(27)8-9-23-21(29)25-11-14-10-15(13-25)18-2-1-3-20(28)26(18)12-14/h1-7,14-15H,8-13H2,(H,23,29)(H,24,27) 1670.0;1173.0;305.0;305.0;305.0;917.0;915.0;1529.0 2 81.0698:[c]([c])[c][C]([C])[C];95.0194:[c]1[c]c([c][c][c]1)F;111.0445:[c]1[c]c([c][c]c1[N])F;129.0548:[C]([C]C([N])=O)N=C([N])[O];183.0596:[c]([c][c]F)[c][N]C([C][C]N=[C][O])=O;197.0781:[c]1[c][c]c(n2[C][C]3[C][C]([C]N([C]3)[C])c12)=O;303.1477:[c]1[c][c]c(n2[C][C]3[C][C]([C]N([C]3)C(=N[C][C]C([N])=O)[O])c12)=O;357.1802:[c]([c])c1[C]2[C][C]([C]N([C]2)C(=N[C][C]C([N]c3[c][c]c([c][c]3)F)=O)[O])[C]n1 398.175418816 CNP0349569 C21H23FN4O3 81.0698:[C6H7+H]+H+;95.0194:[C6H4F]+;111.0445:[C6H5FN]+H+;129.0548:[C4H6N3O2]+H+;183.0596:[C8H8FN2O2]+;197.0781:[C12H11N2O-2H]+;303.1477:[C15H19N4O3]+;357.1802:[C19H22FN4O2]+ UHFFFAOYSA HTMKRLYOQKLMAL 282.73814912245933 81.0698_477.3;95.0194_371.8;111.0445_327.5;129.0548_777.0;183.0596_272.0;197.0781_610.5;303.1477_349.7;357.1802_610.5 8 30 1863 1863_CNP0349569 0.7259049918025396 0.530657759611495 InChI=1S/C22H26N2O3S/c1-27-10-9-20(25)23-12-15-11-17(14-23)22-19(7-8-21(26)24(22)13-15)16-3-5-18(28-2)6-4-16/h3-8,15,17H,9-14H2,1-2H3 1596.0;1977.0;405.0;1168.0;1672.0;1529.0;1082.0;1570.0;968.0 2 89.0581:[C]([C][C]=O)O[C];183.0596:[c]1[c]c([c][c][c]1)-c2[c][c]c(n([C])[c]2)=O;197.035:[c]1[c]c([c][c]c1S[C])-c2[c][c][c]n[c]2;197.0781:[c]1[c]c(-c([c])[c])c2[C]([C][C][C]n2c1=O)[C];225.1086:[c]1[c]c([c][c][c]1)-c2[c][c]c(n3[C][C][C][C]c23)=O;227.0891:[c]1[c]c(-[c])c2[C]3[C][C]([C]N([C]3)[C]=O)[C]n2c1=O;227.1269:[c]1[c]c(-c([c])[c])c2[C]3[C][C]([C][N][C]3)[C]n2c1=O;253.1388:[c]1[c]c([c][c][c]1)-c2[c][c]c(n3[C][C]([C][C]([C])c23)[C])=O;357.1802:[c]([c]c([c])-c([c][c])[c][C]1[C][C]([C]N([C]1)C([C][C]O[C])=O)[C])c([c])S[C] 398.166413692 CNP0027351 C22H26N2O3S 89.0581:[C4H7O2+H]+H+;183.0596:[C12H8NO]+H+;197.035:[C12H9NS-2H]+;197.0781:[C13H12NO-H]+;225.1086:[C15H12NO+2H]+H+;227.0891:[C13H12N2O2-H]+;227.1269:[C14H14N2O]+H+;253.1388:[C17H16NO+2H]+H+;357.1802:[C21H26NO2S]+H+ UHFFFAOYSA YNBCXEJADITDLL 282.7116152191185 89.0581_333.0;183.0596_272.0;197.035_227.6;197.0781_610.5;225.1086_482.9;227.0891_943.5;227.1269_610.5;253.1388_249.8;357.1802_610.5 9 30 1863 1863_CNP0027351 0.7268703480556779 0.5273022814597003 InChI=1S/C21H23FN4O3/c1-27-11-12-28-19-9-8-15(13-23-19)20-24-21(29-25-20)18-7-4-10-26(18)14-16-5-2-3-6-17(16)22/h2-3,5-6,8-9,13,18H,4,7,10-12,14H2,1H3 1729.0;1772.0;1325.0;348.0;808.0;1225.0;348.0;1101.0;2203.0;2580.0 2 81.0698:[c]([c][c][c][C])[c];89.0581:[C]([C]O[C])O[c];95.0194:[c]1[c][c][c]c([c]1)F;101.0594:[C]([C]O[C])O[c][c];111.0445:[C]([C])[C]c1n[c]no1;183.0596:[C]([C]O[C])O[c]n[c][c]-c([n])no;197.0781:[C]([C]O[C])O[c]n[c][c]-c1n[c]on1;227.0891:[C]1[C][C]N([C])[C]1c2nc(-c3[c][c][c]n[c]3)no2;303.1477:[C]1[C][C]N([C])[C]1c2nc(-c3[c][c]c(n[c]3)O[C][C]O[C])no2;357.1802:[c]1[c][c]c([C][N][C]([C])[c]nc(-c2[c][c]c(n[c]2)O[C][C]O[C])[n])c([c]1)F 398.175418816 CNP0015755 C21H23FN4O3 81.0698:[C6H6+2H]+H+;89.0581:[C4H7O2+H]+H+;95.0194:[C6H4F]+;101.0594:[C5H8O2]+H+;111.0445:[C5H5N2O+H]+H+;183.0596:[C7H8N3O3]+H+;197.0781:[C8H8N3O3+2H]+H+;227.0891:[C12H12N4O-H]+;303.1477:[C15H19N4O3]+;357.1802:[C19H19FN4O2+2H]+H+ UHFFFAOYSA HGFOJNLATWTZKO 280.9239608770415 81.0698_477.3;89.0581_333.0;95.0194_371.8;101.0594_344.1;111.0445_327.5;183.0596_272.0;197.0781_610.5;227.0891_943.5;303.1477_349.7;357.1802_610.5 10 30 1863 1863_CNP0015755 0.7226905124830278 0.5272935892197941 InChI=1S/C21H23FN4O3/c1-27-11-12-28-16-8-9-23-18(13-16)20-24-21(29-25-20)19-7-4-10-26(19)14-15-5-2-3-6-17(15)22/h2-3,5-6,8-9,13,19H,4,7,10-12,14H2,1H3 1729.0;1773.0;1324.0;348.0;808.0;1224.0;348.0;1101.0;2203.0;2581.0 2 81.0698:[c]([c][c][c][C])[c];89.0581:[C]([C]O[C])O[c];95.0194:[c]1[c][c][c]c([c]1)F;101.0594:[C]([C]O[C])O[c][c];111.0445:[C]([C])[C]c1n[c]no1;183.0596:[C]([C]O[C])O[c][c]c(-c([n])no)[n];197.0781:[C]([C]O[C])O[c][c]c(-c1n[c]on1)[n];227.0891:[C]1[C][C]N([C])[C]1c2nc(-c3[c][c][c][c]n3)no2;303.1477:[C]1[C][C]N([C])[C]1c2nc(-c3[c]c([c][c]n3)O[C][C]O[C])no2;357.1802:[c]1[c][c]c([C][N][C]([C])[c]nc(-c2[c]c([c][c]n2)O[C][C]O[C])[n])c([c]1)F 398.175418816 CNP0108118 C21H23FN4O3 81.0698:[C6H6+2H]+H+;89.0581:[C4H7O2+H]+H+;95.0194:[C6H4F]+;101.0594:[C5H8O2]+H+;111.0445:[C5H5N2O+H]+H+;183.0596:[C7H8N3O3]+H+;197.0781:[C8H8N3O3+2H]+H+;227.0891:[C12H12N4O-H]+;303.1477:[C15H19N4O3]+;357.1802:[C19H19FN4O2+2H]+H+ UHFFFAOYSA HFBWIDMYSWEEMP 280.9193300257268 81.0698_477.3;89.0581_333.0;95.0194_371.8;101.0594_344.1;111.0445_327.5;183.0596_272.0;197.0781_610.5;227.0891_943.5;303.1477_349.7;357.1802_610.5 10 30 1863 1863_CNP0108118 0.7224907526003128 0.5272860773219928 InChI=1S/C21H23FN4O3/c1-27-11-12-28-19-13-15(8-9-23-19)20-24-21(29-25-20)18-7-4-10-26(18)14-16-5-2-3-6-17(16)22/h2-3,5-6,8-9,13,18H,4,7,10-12,14H2,1H3 1729.0;1773.0;1325.0;348.0;808.0;1225.0;348.0;1101.0;2203.0;2581.0 2 81.0698:[c]([c][c][c][C])[c];89.0581:[C]([C]O[C])O[c];95.0194:[c]1[c][c][c]c([c]1)F;101.0594:[C]([C]O[C])O[c][c];111.0445:[C]([C])[C]c1n[c]no1;183.0596:[C]([C]O[C])Oc([c][c]-c([n])no)[n];197.0781:[C]([C]O[C])Oc([c][c]-c1n[c]on1)[n];227.0891:[C]1[C][C]N([C])[C]1c2nc(-c3[c][c]n[c][c]3)no2;303.1477:[C]1[C][C]N([C])[C]1c2nc(-c3[c][c]nc([c]3)O[C][C]O[C])no2;357.1802:[c]1[c][c]c([C][N][C]([C])[c]nc(-c2[c][c]nc([c]2)O[C][C]O[C])[n])c([c]1)F 398.175418816 CNP0017865 C21H23FN4O3 81.0698:[C6H6+2H]+H+;89.0581:[C4H7O2+H]+H+;95.0194:[C6H4F]+;101.0594:[C5H8O2]+H+;111.0445:[C5H5N2O+H]+H+;183.0596:[C7H8N3O3]+H+;197.0781:[C8H8N3O3+2H]+H+;227.0891:[C12H12N4O-H]+;303.1477:[C15H19N4O3]+;357.1802:[C19H19FN4O2+2H]+H+ UHFFFAOYSA YUMRHAYOTUWGTF 280.91532800988466 81.0698_477.3;89.0581_333.0;95.0194_371.8;101.0594_344.1;111.0445_327.5;183.0596_272.0;197.0781_610.5;227.0891_943.5;303.1477_349.7;357.1802_610.5 10 30 1863 1863_CNP0017865 0.7229387830347169 0.5272369871773036 InChI=1S/C23H26O6/c1-7-8-15-9-17-13(2)21(29-22(17)18(10-15)25-4)16-11-19(26-5)23(28-14(3)24)20(12-16)27-6/h7-13,21H,1-6H3 1324.0;448.0;708.0;1584.0;1784.0;1584.0;460.0;2284.0;1324.0;896.0 2 81.0698:[C]([C])=[C]c([c])[c];95.0194:C([C])(=O)O[c][c][c];101.0594:[c]([c]O[C])[c]O[C];111.0445:c([c])([c][c]O[C])O[C];121.1011:[C]([C])=[C]c([c][c][C][C])[c];129.0548:C([C])(=O)O[c]c([c])O[C];183.0596:[c]1[c]c(c(c([c]1)O[C])O[C]=O)O[C];197.0781:C([C])(=O)Oc1c([c][c][c]c1O[C])O[C];225.073:C([C])(=O)Oc1c([c]c([c]c1O[C])[C][O])O[C];357.1802:[C]([C])=[C]c1[c]c2[C]([C])[C](c3[c]c(c(c([c]3)O[C])[O])O[C])Oc2c([c]1)O[C] 398.172938552 CNP0303078 C23H26O6 81.0698:[C6H7+H]+H+;95.0194:[C5H3O2]+;101.0594:[C5H6O2+2H]+H+;111.0445:[C6H7O2]+;121.1011:[C9H11+H]+H+;129.0548:[C6H7O3+H]+H+;183.0596:[C9H8O4+2H]+H+;197.0781:[C10H11O4+H]+H+;225.073:[C11H12O5]+H+;357.1802:[C21H23O5+H]+H+ UHFFFAOYSA FCVCYWKXFNYBAT 280.8891748935963 81.0698_477.3;95.0194_371.8;101.0594_344.1;111.0445_327.5;121.1011_449.6;129.0548_777.0;183.0596_272.0;197.0781_610.5;225.073_288.6;357.1802_610.5 10 30 1863 1863_CNP0303078 0.7273156606456073 0.5184940573874877 InChI=1S/C23H26O6/c1-13(9-14(2)7-8-24)5-6-17-10-16-11-19-20(15(3)25)22(27)29-23(19,4)21(26)18(16)12-28-17/h5-6,9-12,14,21,24,26H,7-8H2,1-4H3 796.0;1668.0;696.0;1044.0;696.0;808.0;1404.0;1508.0;896.0;448.0;708.0;1060.0 2 81.0698:[C]([C])=[C][C]([C])[C];83.0849:[C]([C])=[C][C]([C])[C];95.0194:[C]1=[C][C]([C])OC1=O;95.0856:[C]=[C]C([C])=[C][C][C];97.1006:[C][C][C]([C])[C]=[C][C];111.0445:C1([C])=[C]C(=O)O[C]1[C];111.1161:[C]=[C]C([C])=[C][C]([C])[C];121.1011:[C]=[C]C([C])=[C][C]([C])[C][C];183.0596:C([C])(C1=C([C])C([C])([C][O])OC1=O)=O;197.035:C([C])([C]C(=O)O[C]([C])[C]([C]=[C][O])[O])=O;303.1477:[C](=[C]C([C])=[C][C]([C])[C][C][O])C(=[C])O[C]=C([C]=[C])[C]([C]([C])[O])[O];357.1802:[C](=[C]C([C])=[C][C]([C])[C][C][O])C1=[C]C2=[C]C3=[C]C(=O)OC3([C])[C](C2=[C]O1)[O] 398.172938552 CNP0190311 C23H26O6 81.0698:[C6H10-H]+;83.0849:[C6H10]+H+;95.0194:[C5H3O2]+;95.0856:[C7H10]+H+;97.1006:[C7H11+H]+H+;111.0445:[C6H4O2+2H]+H+;111.1161:[C8H12+2H]+H+;121.1011:[C9H13]+;183.0596:[C9H9O4+H]+H+;197.035:[C9H9O5]+;303.1477:[C18H23O4]+;357.1802:[C21H23O5+H]+H+ UHFFFAOYSA KRCVYHUEUHHWKT 276.231318190557 81.0698_477.3;83.0849_305.3;95.0194_371.8;95.0856_538.4;97.1006_227.6;111.0445_327.5;111.1161_283.1;121.1011_449.6;183.0596_272.0;197.035_227.6;303.1477_349.7;357.1802_610.5 12 30 1863 1863_CNP0190311 0.7460247995694982 0.5180929403377468 InChI=1S/C18H27ClN4O4/c1-22-5-7-23(8-6-22)16-14(27-15(11-24)17(16)25)10-20-18(26)21-13-4-2-3-12(19)9-13/h2-4,9,14-17,24-25H,5-8,10-11H2,1H3,(H2,20,21,26) 708.0;2034.0;1101.0;1629.0;1834.0;1018.0;665.0;1572.0;1530.0;710.0 2 89.0581:[C]([C])O[C][C][O];95.0194:[c]([c])[c][N]C(=[N])[O];111.0445:[c]([c])[c][N]C(=N[C])[O];129.0548:[C]1([C])[C][C]([C]([C][O])O1)[O];197.035:[c]1[c][c]c([c]c1Cl)[N]C(=N[C][C])[O];225.073:[c]([c])[N]C(=N[C][C]1[C]([C]([C]([C][O])O1)[O])[N])[O];227.0891:[c]([c])[N]C(=N[C][C]1[C]([C]([C]([C][O])O1)[O])[N])[O];227.1269:[C]1[C][N][C][C]N1[C]2[C]([C][N])O[C]([C][O])[C]2[O];253.1388:[C]1[C]N([C])[C][C]N1[C]2[C]([C]N=[C][O])O[C]([C])[C]2[O];357.1802:[c]1[c][c]c([c]c1Cl)[N]C(=N[C][C][C]([C]([C][C][O])[O])[N][C][C][N][C])[O] 398.1720830240001 CNP0279104 C18H27ClN4O4 89.0581:[C4H7O2+H]+H+;95.0194:[C4H4N2O-H]+;111.0445:[C5H6N2O]+H+;129.0548:[C6H10O3-H]+;197.035:[C9H9ClN2O]+H+;225.073:[C9H13N3O4-2H]+;227.0891:[C9H13N3O4]+;227.1269:[C10H18N3O3-H]+;253.1388:[C12H19N3O3]+;357.1802:[C16H23ClN4O3+2H]+H+ UHFFFAOYSA OFAPUGOYAGNORQ 276.01762029022444 89.0581_333.0;95.0194_371.8;111.0445_327.5;129.0548_777.0;197.035_227.6;225.073_288.6;227.0891_943.5;227.1269_610.5;253.1388_249.8;357.1802_610.5 10 30 1863 1863_CNP0279104 0.722535534649023 0.5075186136548071 InChI=1S/C23H26O6/c1-13(2)6-8-16-20-17(11-19(26-4)21(16)27-5)23(24)12-28-18-10-14(25-3)7-9-15(18)22(23)29-20/h6-7,9-11,22,24H,8,12H2,1-5H3 1224.0;1324.0;1920.0;1784.0;1324.0;1572.0;2132.0;2020.0;2020.0;1784.0;2032.0;1156.0;2032.0;2020.0;1324.0 2 81.0698:[C]([C]=C([C])[C])[c];83.0849:[C]([C]=C([C])[C])[c];95.0194:c1([c])[c]O[C][C]1[O];95.0856:[C]([C]=C([C])[C])[c][c];101.0594:c([c])([c]O[C])O[C];111.0445:c([c])(c([c])O[C])O[C];121.1011:[C]([C]=C([C])[C])[c][c][c][c];129.0548:[c]([c][c]O[C][C][O])O[C];183.0596:c1([c]c([c]O[C])O[C])[c]O[C][C]1[O];197.035:[c]1[c][c][c]c2c1[C]3C([C]O2)(c([c])[c]O3)[O];197.0781:c1([c]c([c]O[C])O[C])[c]O[C]C1([C])[O];225.073:c12[c]c(c([c]c1O[C]C2([C][O])[O])O[C])O[C];253.1388:[C]([C]=C([C])[C])[c]c(c([c][c][C]([C][O])[O])O[C])O[C];303.1477:[C]([C]=C([C])[C])c([c]O[C]c1[c][c]c([c]c1O[C])O[C])[c]O[C];357.1802:[C]([C]=C([C])[C])c1c2c([c]c(c1O[C])O[C])C3([C]Oc([c])c([c][c])[C]3O2)[O] 398.172938552 CNP0336186 C23H26O6 81.0698:[C6H9]+;83.0849:[C6H9+H]+H+;95.0194:[C5H3O2]+;95.0856:[C7H8+2H]+H+;101.0594:[C5H7O2+H]+H+;111.0445:[C6H7O2]+;121.1011:[C9H10+2H]+H+;129.0548:[C6H7O3+H]+H+;183.0596:[C9H9O4+H]+H+;197.035:[C12H7O3-2H]+;197.0781:[C10H11O4+H]+H+;225.073:[C11H11O5+H]+H+;253.1388:[C14H19O4+H]+H+;303.1477:[C18H21O4+H]+H+;357.1802:[C21H23O5+H]+H+ UHFFFAOYSA BXBXADHYISQJMC 270.3840741444427 81.0698_477.3;83.0849_305.3;95.0194_371.8;95.0856_538.4;101.0594_344.1;111.0445_327.5;121.1011_449.6;129.0548_777.0;183.0596_272.0;197.035_227.6;197.0781_610.5;225.073_288.6;253.1388_249.8;303.1477_349.7;357.1802_610.5 15 30 1863 1863_CNP0336186 0.7158552706938645 0.5039581572936914 InChI=1S/C24H22N4O2/c1-16-9-8-12-18(15-16)25-24(30)27-22-23(29)28(2)20-14-7-6-13-19(20)21(26-22)17-10-4-3-5-11-17/h3-15,22H,1-2H3,(H2,25,27,30) 1324.0;1529.0;1629.0;1629.0;1423.0;1323.0;1877.0;1529.0;1058.0;865.0;1629.0 2 81.0698:[c]([c][c])c([C])[c];95.0194:[c]([c])[c]N=C([N])[O];101.0594:C([C]([N])[N])([N][C])=O;111.0445:[c]([C])[c][c]N=C([N])[O];129.0548:[c]1[c][c]c([c]c1[C])N=[C][N];183.0596:[c]1[c][c]c2c([c]1)N([C])C([C]N=C2[c])=O;197.0781:[c]1[c][c]c2c([c]1)N([C])C([C]N=C2[c][c])=O;225.1086:[c]1[c][c]c2c([c]1)N([C])C([C]N=C2c([c][c])[c])=O;253.1388:[c]1[c][c][c]c([c]1)[C]c2[c][c][c][c]c2N([C])C([C][N])=O;303.1477:[c]1[c][c]c([c][c]1)C([c][c][c])=N[C][N]C(=Nc2[c][c][c]c([C])[c]2)[O];357.1802:[c]1[c][c][c]c([c]1)C(c2[c][c][c][c]c2[N])=N[C][N]C(=Nc3[c][c][c]c([C])[c]3)[O] 398.174275944 CNP0277213 C24H22N4O2 81.0698:[C6H7+H]+H+;95.0194:[C4H4N2O-H]+;101.0594:[C3H5N3O+H]+H+;111.0445:[C5H6N2O]+H+;129.0548:[C8H7N2-2H]+;183.0596:[C11H8N2O-H]+;197.0781:[C12H9N2O]+;225.1086:[C14H11N2O+H]+H+;253.1388:[C16H14N2O+2H]+H+;303.1477:[C19H16N3O]+H+;357.1802:[C22H19N4O+H]+H+ UHFFFAOYSA KDFQABSFVYLGPM 268.48721623454395 81.0698_477.3;95.0194_371.8;101.0594_344.1;111.0445_327.5;129.0548_777.0;183.0596_272.0;197.0781_610.5;225.1086_482.9;253.1388_249.8;303.1477_349.7;357.1802_610.5 11 30 1863 1863_CNP0277213 0.7097408298545107 0.5038676293894555 InChI=1S/C23H26O6/c1-6-22(4,27)11-13(2)7-8-16-9-15-10-18-19(14(3)24)21(26)29-23(18,5)20(25)17(15)12-28-16/h7-12,20,25,27H,6H2,1-5H3 1520.0;1668.0;1044.0;708.0;808.0;1404.0;1508.0;1172.0;448.0;708.0;1060.0 2 81.0698:[C](=[C][C][C])[C]=[C];95.0194:[C]1=[C][C]([C])OC1=O;95.0856:[C]([C])[C]([C])[C]=[C][C];97.1006:[C]([C])[C]([C])[C]=[C][C];111.0445:C1([C])=[C]C(=O)O[C]1[C];111.1161:[C]([C])[C]([C])[C]=C([C])[C];121.1011:[C]([C])[C]([C])[C]=C([C])[C]=[C];183.0596:C([C])(C1=C([C])C([C])([C][O])OC1=O)=O;197.035:C([C])([C]C(=O)O[C]([C])[C]([C]=[C][O])[O])=O;303.1477:[C]([C])C([C])([C]=C([C])[C]=[C]C(=[C])O[C]=C([C]=[C])[C]([C]([C])[O])[O])[O];357.1802:[C]([C])C([C])([C]=C([C])[C]=[C]C1=[C]C2=[C]C3=[C]C(=O)OC3([C])[C](C2=[C]O1)[O])[O] 398.172938552 CNP0307834 C23H26O6 81.0698:[C6H6+2H]+H+;95.0194:[C5H3O2]+;95.0856:[C7H11]+;97.1006:[C7H11+H]+H+;111.0445:[C6H4O2+2H]+H+;111.1161:[C8H12+2H]+H+;121.1011:[C9H13]+;183.0596:[C9H9O4+H]+H+;197.035:[C9H9O5]+;303.1477:[C18H23O4]+;357.1802:[C21H23O5+H]+H+ UHFFFAOYSA YXODGSRGYORXHI 268.43898686341845 81.0698_477.3;95.0194_371.8;95.0856_538.4;97.1006_227.6;111.0445_327.5;111.1161_283.1;121.1011_449.6;183.0596_272.0;197.035_227.6;303.1477_349.7;357.1802_610.5 11 30 1863 1863_CNP0307834 0.7378136350828628 0.4932129542881776 InChI=1S/C21H23FN4O3/c1-13-4-3-7-23-18(13)10-26-9-15(22)19(11-26)29-12-20-24-16-6-5-14(21(27)28-2)8-17(16)25-20/h3-8,15,19H,9-12H2,1-2H3,(H,24,25) 1630.0;765.0;1584.0;1731.0;708.0;1224.0;808.0;2551.0;2450.0;2551.0;2550.0;1324.0;1967.0 2 81.0698:[c]([c])c([C])[c][C];89.0581:[C]1([C][N][C][C]1)F;95.0194:[c]1[c]nc([C][O])n1;95.0856:[c]([c][c])c([C])[c][C];101.0594:[C]1([C]N([C])[C][C]1)F;111.0445:[c][c]c([c])C(=O)O[C];129.0548:[c]1[c][c][c]c2c1nc([C])n2;197.0781:[C]1([C]N([C][c][n])[C][C]1O[C]c([n])[n])F;225.1086:[c]([c])n[c][C]N1[C][C]([C]([C]1)O[C]c([n])[n])F;227.1269:[c]([C])c([C]N1[C][C]([C]([C]1)O[C]c([n])[n])F)[n];253.1388:c([C])([c])c([C]N1[C][C]([C]([C]1)O[C]c([n])[n])F)n[c];303.1477:[c]1[c][c]nc([C]N2[C][C]([C]([C]2)O[C]c3nc([c])[c]n3)F)c1[C];357.1802:[c]1[c]c([c]c2c1nc([C]O[C]3[C]N([C][C]3F)[C]c([c][C])n[c])n2)[C]O[C] 398.1754188160001 CNP0344012 C21H23FN4O3 81.0698:[C6H7+H]+H+;89.0581:[C4H6FN+H]+H+;95.0194:[C4H3N2O]+;95.0856:[C7H8+2H]+H+;101.0594:[C5H8FN]+;111.0445:[C6H6O2]+H+;129.0548:[C8H6N2-H]+;197.0781:[C8H11FN4O-H]+;225.1086:[C10H13FN4O]+H+;227.1269:[C10H14FN4O+H]+H+;253.1388:[C12H16FN4O+H]+H+;303.1477:[C16H18FN4O+H]+H+;357.1802:[C19H21FN4O2]+H+ UHFFFAOYSA RJNNNJXEXAITIC 262.76263453848026 81.0698_477.3;89.0581_333.0;95.0194_371.8;95.0856_538.4;101.0594_344.1;111.0445_327.5;129.0548_777.0;197.0781_610.5;225.1086_482.9;227.1269_610.5;253.1388_249.8;303.1477_349.7;357.1802_610.5 13 30 1863 1863_CNP0344012 0.7051699073560181 0.4926820627149629 InChI=1S/C23H26O6/c1-6-7-16-12-21(24)29-22-14(2)18(9-8-17(16)22)28-13-15-10-19(25-3)23(27-5)20(11-15)26-4/h8-12H,6-7,13H2,1-5H3 1451.0;360.0;1651.0;1256.0;2284.0;1324.0;808.0;2448.0;972.0;2032.0;1224.0;720.0 2 81.0698:[C]([C])[C][c][c][c];83.0849:[C]([C])[C][c][c][c];95.0194:[C]([C])[c][c]c(=O)o;95.0856:[C]([C])[C]c([c])[c][c];101.0594:c([c])([c]O[C])O[C];111.0445:[C]([C])[C][c][c]c(=O)o;121.1011:[C]([C])[C]c([c])[c][c][c][C];129.0548:c([c]O[C])([c]O[C])O[C];183.0596:c1([c]c(c(c([c]1)O[C])O[C])[O])[C][O];197.0781:c1([c]c(c(c([c]1)O[C])O[C])O[C])[C][O];303.1477:[C]([C])[C][c][c][c][c][c]O[C][c][c]c(c(c([c])O[C])O[C])O[C];357.1802:[C]([C])[C][c]c1[c][c]c(c([C])c1o)O[C]c2[c]c(c(c([c]2)O[C])O[C])O[C] 398.172938552 CNP0368679 C23H26O6 81.0698:[C6H8]+H+;83.0849:[C6H8+2H]+H+;95.0194:[C5H5O2-2H]+;95.0856:[C7H9+H]+H+;101.0594:[C5H7O2+H]+H+;111.0445:[C6H8O2-H]+;121.1011:[C9H11+H]+H+;129.0548:[C6H9O3]+;183.0596:[C9H10O4]+H+;197.0781:[C10H13O4]+;303.1477:[C18H22O4]+H+;357.1802:[C21H25O5]+ UHFFFAOYSA ZNFKHNYFLZUXDC 262.4797983574365 81.0698_477.3;83.0849_305.3;95.0194_371.8;95.0856_538.4;101.0594_344.1;111.0445_327.5;121.1011_449.6;129.0548_777.0;183.0596_272.0;197.0781_610.5;303.1477_349.7;357.1802_610.5 12 30 1863 1863_CNP0368679 0.7049367173524624 0.4835607362517271 InChI=1S/C23H26O6/c1-23(2)11-10-15-16(29-23)12-17-18(20(15)25-3)21(26-4)22(27-5)19(28-17)13-6-8-14(24)9-7-13/h6-12,19,21-22,24H,1-5H3 2196.0;696.0;2032.0;2144.0;1056.0;1920.0;1932.0;1672.0;1168.0;2648.0;2284.0;2044.0;1224.0 2 81.0698:[C](=[C][c])[C]([C])[C];89.0581:[C]([C]O[C])O[C];95.0194:[c]([c][c][C][O])[c][O];95.0856:[C](=[C][c][c])[C]([C])[C];101.0594:[C]([C])([C]O[C])O[C];111.0445:c([c])([c][C]O[C])O[C];129.0548:[C]([c])([C]([C]O[C])O[C])[O];183.0596:c1([c]O[C][C]([C]1O[C])O[C])[c]O[C];197.0781:[c]1[c]c([c][c]c1[O])[C]([C]([C][O])O[C])[O];225.1086:c([c])([c])[C]1[C]([C](c([c]O1)[c]O[C])O[C])O[C];253.1388:[C]1=[C]c([c]OC1([C])[C])c([c][C]([C]O[C])O[C])O[C];303.1477:[C]1=[C]c2c([c][c]c(c2O[C])[C]([C]([C][c])O[C])O[C])OC1([C])[C];357.1802:[c][c]c([c])[C]1[C]([C](c2c([c]c3c([C]=[C]C([C])([C])O3)c2O[C])O1)O[C])O[C] 398.172938552 CNP0251566 C23H26O6 81.0698:[C6H8]+H+;89.0581:[C4H8O2]+H+;95.0194:[C5H4O2-H]+;95.0856:[C7H8+2H]+H+;101.0594:[C5H9O2]+;111.0445:[C6H7O2]+;129.0548:[C6H9O3]+;183.0596:[C9H12O4-H]+;197.0781:[C10H11O4+H]+H+;225.1086:[C12H14O4+2H]+H+;253.1388:[C14H19O4+H]+H+;303.1477:[C18H21O4+H]+H+;357.1802:[C21H24O5]+H+ UHFFFAOYSA KAMSUIMVPLJLGA 257.62034819270093 81.0698_477.3;89.0581_333.0;95.0194_371.8;95.0856_538.4;101.0594_344.1;111.0445_327.5;129.0548_777.0;183.0596_272.0;197.0781_610.5;225.1086_482.9;253.1388_249.8;303.1477_349.7;357.1802_610.5 13 30 1863 1863_CNP0251566 0.7018166827340553 0.4779679941151388 InChI=1S/C19H22N6O4/c20-19(21)22-12-4-7-16(24-17(26)13-5-2-1-3-6-13)18(27)23-14-8-10-15(11-9-14)25(28)29/h1-3,5-6,8-11,16H,4,7,12H2,(H,23,27)(H,24,26)(H4,20,21,22) 853.0;1772.0;1572.0;1729.0;1248.0;1784.0 2 197.0781:[C]([C][C][N]C(=[N])[N])[C](C([N])=O)N=[C][O];225.073:[c]1[c][c][c]c([c]1)C(=N[C]C([N]c([c])[c][c])=O)[O];227.0891:[c]1[c][c][c]c([c]1)C(=N[C]C([N]c([c])[c][c])=O)[O];227.1269:[C]([C][C][N]C(=[N])[N])[C](C([N])=O)N=C([c][c])[O];339.2201:[c]1[c][c][c]c([c]1)C(=N[C]([C][C][C][N]C(=[N])[N])[C][N]c2[c][c][c][c][c]2)[O];357.1802:[c]([c])c([c])[C]=N[C]([C][C][C][N]C(=[N])[N])C([N]c1[c][c]c([c][c]1)N(=O)=O)=O 398.1702531840001 CNP0236954 C19H22N6O4 197.0781:[C7H13N5O2-2H]+;225.073:[C13H11N2O2-2H]+;227.0891:[C13H11N2O2]+;227.1269:[C9H14N5O2+2H]+H+;339.2201:[C19H22N5O+2H]+H+;357.1802:[C17H18N6O3+2H]+H+ UHFFFAOYSA RKDYKIHMFYAPMZ 254.64077588964733 197.0781_610.5;225.073_288.6;227.0891_943.5;227.1269_610.5;339.2201_266.4;357.1802_610.5 6 30 1863 1863_CNP0236954 0.6981796046100367 0.4724897568103394 InChI=1S/C21H23FN4O3/c1-29-19-5-3-2-4-18(19)23-20(27)24-10-11-26-17(13-24)14-25(21(26)28)12-15-6-8-16(22)9-7-15/h2-9,17H,10-14H2,1H3,(H,23,27) 1729.0;348.0;1934.0;1672.0;348.0;958.0;1070.0 2 81.0698:[c][c]c([c][c])[C];95.0194:[c]1[c][c][c][c]c1F;111.0445:[C]1([C])[C]N([C])C([N]1)=O;225.1086:[C]1[C]N([C][C]([C])N1[C]=O)C(=N[c][c]O[C])[O];253.1388:[C]1[C]N([C][C]2[C]N([C])C(N12)=O)C(=N[c][c]O[C])[O];303.1477:[c]1[c][c]c(c([c]1)O[C])N=C(N2[C][C]N3[C]([C]2)[C]N([C])C3=O)[O];357.1802:[c]1[c][c]c(c([c]1)[O])N=C(N2[C][C][N][C]([C]2)[C][N][C]c3[c][c]c([c][c]3)F)[O] 398.175418816 CNP0014548 C21H23FN4O3 81.0698:[C6H6+2H]+H+;95.0194:[C6H4F]+;111.0445:[C5H7N2O]+;225.1086:[C10H13N3O3+H]+H+;253.1388:[C11H15N4O3+H]+H+;303.1477:[C15H19N4O3]+;357.1802:[C19H20FN4O2+H]+H+ UHFFFAOYSA IRKBVOBGNFESID 251.72220683277092 81.0698_477.3;95.0194_371.8;111.0445_327.5;225.1086_482.9;253.1388_249.8;303.1477_349.7;357.1802_610.5 7 30 1863 1863_CNP0014548 0.6912514816701881 0.4689411456604669 InChI=1S/C23H26O6/c1-5-6-7-16-12-22(24)29-19-13-17(8-9-18(16)19)28-14-15-10-20(25-2)23(27-4)21(11-15)26-3/h8-13H,5-7,14H2,1-4H3 796.0;696.0;1256.0;1451.0;1651.0;1324.0;1056.0;2032.0;1224.0;720.0;1772.0;360.0;972.0 2 81.0698:[C]([C])[C][C][c][c];83.0849:[C]([C])[C][C][c][c];95.0194:[C]([C])[c][c]c(=O)o;95.0856:[C]([C])[C][C][c][c][c];97.1006:[C]([C])[C][C][c][c][c];101.0594:c([c])([c]O[C])O[C];111.0445:[C]([C])[C][c][c]c(=O)o;121.1011:[C]([C])[C][C]c([c])c([c])[c];129.0548:c([c]O[C])([c]O[C])O[C];183.0596:c1([c]c(c(c([c]1)O[C])O[C])[O])[C][O];197.035:[c]1[c]c([c]c2c1[c][c]c(=O)o2)O[C][c][c];197.0781:c1([c]c(c(c([c]1)O[C])O[C])O[C])[C][O];357.1802:[C]([C])[C][C][c]c1[c][c]c([c]c1o)O[C]c2[c]c(c(c([c]2)O[C])O[C])O[C] 398.172938552 CNP0368498 C23H26O6 81.0698:[C6H10-H]+;83.0849:[C6H10]+H+;95.0194:[C5H5O2-2H]+;95.0856:[C7H10]+H+;97.1006:[C7H10+2H]+H+;101.0594:[C5H7O2+H]+H+;111.0445:[C6H7O2]+;121.1011:[C9H11+H]+H+;129.0548:[C6H9O3]+;183.0596:[C9H10O4]+H+;197.035:[C12H7O3-2H]+;197.0781:[C10H13O4]+;357.1802:[C21H25O5]+ UHFFFAOYSA DCKFXGCCDGMERR 249.8316595416138 81.0698_477.3;83.0849_305.3;95.0194_371.8;95.0856_538.4;97.1006_227.6;101.0594_344.1;111.0445_327.5;121.1011_449.6;129.0548_777.0;183.0596_272.0;197.035_227.6;197.0781_610.5;357.1802_610.5 13 30 1863 1863_CNP0368498 0.6927907349471877 0.4659748346147563 InChI=1S/C23H26O6/c1-13(2)5-7-15-17(24)8-6-14-11-23(25)16-9-19(26-3)20(27-4)10-18(16)28-12-21(23)29-22(14)15/h5-6,8-10,21,24-25H,7,11-12H2,1-4H3 1224.0;1324.0;1784.0;1784.0;1324.0;1324.0;1784.0;2032.0;1768.0;1756.0;708.0;2020.0;1224.0 2 81.0698:[C]([C]=C([C])[C])[c];83.0849:[C]([C]=C([C])[C])[c];95.0194:c([c])(c([c])O[C])[O];95.0856:[C]([C]=C([C])[C])[c][c];101.0594:c([c])([c]O[C])O[C];111.0445:c([c])(c([c])O[C])O[C];121.1011:[C]([C]=C([C])[C])[c][c][c][c];129.0548:[c]([c][c]O[C])O[C][C][O];183.0596:c1([c]c(c([c]c1[O])O[C])O[C])[C][O];197.0781:c1([c]c(c([c]c1O[C])O[C])O[C])[C][O];225.073:c12[c]c(c([c]c1O[C][C]([C]2[O])[O])O[C])O[C];303.1477:[C]([C]=C([C])[C])c1c([c][c]c([C])c1O[C][C]O[c][c][c]O[C])[O];357.1802:[C]([C]=C([C])[C])[c]c1c([c])[C]C2(c3[c]c(c([c]c3O[C][C]2O1)O[C])O[C])[O] 398.172938552 CNP0183013 C23H26O6 81.0698:[C6H9]+;83.0849:[C6H9+H]+H+;95.0194:[C5H5O2-2H]+;95.0856:[C7H8+2H]+H+;101.0594:[C5H7O2+H]+H+;111.0445:[C6H8O2-H]+;121.1011:[C9H10+2H]+H+;129.0548:[C6H7O3+H]+H+;183.0596:[C9H9O4+H]+H+;197.0781:[C10H11O4+H]+H+;225.073:[C11H12O5]+H+;303.1477:[C18H21O4+H]+H+;357.1802:[C21H24O5]+H+ UHFFFAOYSA QINTZVRZZQUOPO 248.25133668420543 81.0698_477.3;83.0849_305.3;95.0194_371.8;95.0856_538.4;101.0594_344.1;111.0445_327.5;121.1011_449.6;129.0548_777.0;183.0596_272.0;197.0781_610.5;225.073_288.6;303.1477_349.7;357.1802_610.5 13 30 1863 1863_CNP0183013 0.6953587035705664 0.4646244064614248 InChI=1S/C23H26O6/c1-6-12(3)8-13(4)16-10-15-9-14-11-17(27-5)20(24)22(26)18(14)21(25)19(15)23(29-16)28-7-2/h8-12,23,25H,6-7H2,1-5H3 796.0;696.0;1508.0;1539.0;1156.0;348.0;1144.0;1772.0;1072.0;808.0;2032.0;1320.0;2032.0;1920.0;1060.0 2 81.0698:[C]([C])([C])[C]=[C][C];83.0849:[C]([C])([C])[C]=[C][C];89.0581:[C]([C])O[C]O[C];95.0194:C(=[C])([C][C]=O)O[C];95.0856:[C]([C])[C]=C([C])[C]=[C];97.1006:[C]([C])[C]([C])[C]=[C][C];101.0594:[C]([C])O[C]O[C]=[C];111.0445:[C]([C])O[C]O[C][C][C];111.1161:[C]([C])[C]([C])[C]=C([C])[C];121.1011:[C]([C])[C]([C])[C]=C([C])[C]=[C];129.0548:[C]([C])O[C]([c]c([c])[O])[O];197.035:c12[c]c([C])[c][c]c1C(C(C(=[C]2)O[C])=O)=O;225.073:[C]([C])O[C][c]c([c]C(C(C(=[C])O[C])=O)=O)[O];303.1477:[C]([C])[C]([C])[C]=C([C])C(=[C])O[C](c([c][c])c([c][C]=O)[O])O[C][C];357.1802:[C]([C])[C]([C])[C]=C([C])C1=[C]c2[c]c([C])c(c(c2[C](O[C][C])O1)[O])C([C]=O)=O 398.172938552 CNP0172464 C23H26O6 81.0698:[C6H10-H]+;83.0849:[C6H10]+H+;89.0581:[C4H6O2+2H]+H+;95.0194:[C5H4O2-H]+;95.0856:[C7H9+H]+H+;97.1006:[C7H13]+;101.0594:[C5H7O2+H]+H+;111.0445:[C6H9O2-2H]+;111.1161:[C8H13+H]+H+;121.1011:[C9H14-H]+;129.0548:[C6H7O3+H]+H+;197.035:[C12H5O3]+;225.073:[C11H11O5+H]+H+;303.1477:[C18H22O4]+H+;357.1802:[C21H23O5+H]+H+ UHFFFAOYSA UMMLLCGZZRNVRG 247.5318866854996 81.0698_477.3;83.0849_305.3;89.0581_333.0;95.0194_371.8;95.0856_538.4;97.1006_227.6;101.0594_344.1;111.0445_327.5;111.1161_283.1;121.1011_449.6;129.0548_777.0;197.035_227.6;225.073_288.6;303.1477_349.7;357.1802_610.5 15 30 1863 1863_CNP0172464 0.6925059714910056 0.4524106062739991 InChI=1S/C23H26O6/c1-23(2)19(25)12-15-10-13(4-9-18(15)29-23)11-17-20(21(26)28-22(17)27-3)14-5-7-16(24)8-6-14/h4-10,17,19-20,22,24-25H,11-12H2,1-3H3 2120.0;1672.0;708.0;1932.0;1604.0;808.0;1932.0;1572.0;1156.0;696.0;1672.0 2 81.0698:[c][c]c([c])[C][C];89.0581:C([C])([C])([C][O])[O];95.0194:c([c])([c])[C]C(=O)[O];101.0594:[C]([C])(C([C])([C])[O])[O];111.0445:[c]1[C][C]([C]([C])O[c]1)[O];129.0548:[C]1([C])[C]C(=O)O[C]1O[C];183.0596:[c]([c][c][C]1[C][C](O[C])OC1=O)[c][O];197.0781:[c]([c][c][C]1[C]([C])[C](O[C])OC1=O)[c][O];253.1388:[c]1[c]c([c][c]c1OC([C])([C])[C][O])[C][C][C](O[C])[O];303.1477:[c]1[c]c([c]c2[C][C](C([C])([C])Oc12)[O])[C][C]([C][c][c])[C](O[C])[O];357.1802:[c]1[c]c([c][c]c1[O])[C][C]([C]c2[c][c]c3c([c]2)[C][C]([C]([C])O3)[O])[C](O[C])[O] 398.172938552 CNP0134446 C23H26O6 81.0698:[C6H6+2H]+H+;89.0581:[C4H8O2]+H+;95.0194:[C5H3O2]+;101.0594:[C5H10O2-H]+;111.0445:[C6H7O2]+;129.0548:[C6H8O3]+H+;183.0596:[C9H9O4+H]+H+;197.0781:[C10H11O4+H]+H+;253.1388:[C14H18O4+2H]+H+;303.1477:[C18H22O4]+H+;357.1802:[C21H23O5+H]+H+ UHFFFAOYSA DPSBLYOBWXUIHM 241.0248996182066 81.0698_477.3;89.0581_333.0;95.0194_371.8;101.0594_344.1;111.0445_327.5;129.0548_777.0;183.0596_272.0;197.0781_610.5;253.1388_249.8;303.1477_349.7;357.1802_610.5 11 30 1863 1863_CNP0134446 0.6874722068169884 0.4524106062739991 InChI=1S/C23H26O6/c1-23(2,26)19-12-15-10-13(4-9-18(15)28-19)11-17-20(21(25)29-22(17)27-3)14-5-7-16(24)8-6-14/h4-10,17,19-20,22,24,26H,11-12H2,1-3H3 2120.0;1672.0;708.0;1932.0;1604.0;808.0;1932.0;1572.0;1156.0;696.0;1672.0 2 81.0698:[c][c]c([c])[C][C];89.0581:C([C])([C])([C][O])[O];95.0194:c([c])([c])[C]C(=O)[O];101.0594:[C]([C])(C([C])([C])[O])[O];111.0445:[c]1[C][C]([C]([C])[O])O[c]1;129.0548:[C]1([C])[C]C(=O)O[C]1O[C];183.0596:[c]([c][c][C]1[C][C](O[C])OC1=O)[c][O];197.0781:[c]([c][c][C]1[C]([C])[C](O[C])OC1=O)[c][O];253.1388:[c]1[c]c([c][c]c1O[C]C([C])([C])[O])[C][C][C](O[C])[O];303.1477:[c]1[c]c([c]c2[C][C](C([C])([C])[O])Oc12)[C][C]([C][c][c])[C](O[C])[O];357.1802:[c]1[c]c([c][c]c1[O])[C][C]([C]c2[c][c]c3c([c]2)[C][C]([C]([C])[O])O3)[C](O[C])[O] 398.172938552 CNP0350687 C23H26O6 81.0698:[C6H6+2H]+H+;89.0581:[C4H8O2]+H+;95.0194:[C5H3O2]+;101.0594:[C5H10O2-H]+;111.0445:[C6H7O2]+;129.0548:[C6H8O3]+H+;183.0596:[C9H9O4+H]+H+;197.0781:[C10H11O4+H]+H+;253.1388:[C14H18O4+2H]+H+;303.1477:[C18H22O4]+H+;357.1802:[C21H23O5+H]+H+ UHFFFAOYSA CQGQUEUOOGWKAW 241.0248996182066 81.0698_477.3;89.0581_333.0;95.0194_371.8;101.0594_344.1;111.0445_327.5;129.0548_777.0;183.0596_272.0;197.0781_610.5;253.1388_249.8;303.1477_349.7;357.1802_610.5 11 30 1863 1863_CNP0350687 0.686911554618137 0.4494460779915465 InChI=1S/C23H26O6/c1-8(12(5)24)17-11(4)20(26)19-22-18-15(29-23(19)21(17)27)7-14(25)10(3)16(18)9(2)13(6)28-22/h7-9,12-13,24,26-27H,1-6H3 1756.0;1156.0;1768.0;2020.0;1404.0;1504.0;1672.0;1668.0;2032.0;960.0;1932.0 2 81.0698:[C]([C])c([c][C])[c];95.0194:[c]([C])c([c][c]o)=O;95.0856:[C]([C])([C][C])[c][c][C];97.1006:[C]([C])([C][C])[c][c][C];101.0594:[C]([C])([C][c][c][O])[O];111.0445:[c]([C])c([c][c][c][O])[O];183.0596:[C]([C])([C]([C])[O])[c]c(c([c][c][O])o)[O];197.0781:c1([C])c([C][C]([C])[O])c(c([c]c1[O])o)[O];225.1086:[C]([C])([C]([C])[O])c(c([C])[c][O])c([c]o[c][c])[O];303.1477:[C]([C])([C]([C])[O])c1c([C])c(c(c([c][c][C][C])O[C][C])[c]c1[O])[O];357.1802:[C]([C])([C]([C])[O])c1c([C])c(c2c3c(-[c]oc2c1[O])c([C]([C])[C]([C])O3)[c][C])[O] 398.172938552 CNP0217577 C23H26O6 81.0698:[C6H7+H]+H+;95.0194:[C5H4O2-H]+;95.0856:[C7H11]+;97.1006:[C7H11+H]+H+;101.0594:[C5H7O2+H]+H+;111.0445:[C6H5O2+H]+H+;183.0596:[C9H11O4]+;197.0781:[C10H11O4+H]+H+;225.1086:[C12H15O4+H]+H+;303.1477:[C18H22O4]+H+;357.1802:[C21H25O5]+ UHFFFAOYSA HESPWWKIRCFDQL 239.44552654033333 81.0698_477.3;95.0194_371.8;95.0856_538.4;97.1006_227.6;101.0594_344.1;111.0445_327.5;183.0596_272.0;197.0781_610.5;225.1086_482.9;303.1477_349.7;357.1802_610.5 11 30 1863 1863_CNP0217577 0.6796003573362701 0.4414228416710555 InChI=1S/C26H23NO3/c28-23-13-12-21-25(29)24(30-26(21)22(23)17-27-14-4-5-15-27)16-18-8-10-20(11-9-18)19-6-2-1-3-7-19/h1-3,6-13,16,28H,4-5,14-15,17H2/p+1 1672.0;908.0;1672.0;708.0;2184.0;1224.0 2 95.0194:C1(=[C])C([c][c]O1)=O;197.035:[c]1[c]c2C(C(=[C]c([c])[c])Oc2[c]c1[O])=O;225.073:[C]1[C][C][N+]([C]1)[C]c2[c][c][c]c3C(C(=[C])Oc32)=O;227.0891:[C]1[C][C][N+]([C]1)[C]c2[c][c][c]c3C(C(=[C])Oc32)=O;303.1477:[c]([c])[c]c([c][c])-c1[c][c]c([c][c]1)[C]=[C]O[c][c][C][N+]2[C][C][C][C]2;357.1802:[c]1[c][c][c]c([c]1)-c2[c][c]c([c][c]2)[C]=C3C(c([c])c([c][C][N+]4[C][C][C][C]4)O3)=O 398.17507004809 CNP0117996 C26H24NO3+ 95.0194:[C5HO2+H]+H+;197.035:[C12H6O3-H]+;225.073:[C14H13NO2-2H]+;227.0891:[C14H13NO2]+;303.1477:[C21H21NO]+;357.1802:[C24H22NO2]+H+ UHFFFAOYSA LDNQDRLZPSJHPZ 235.17109154269693 95.0194_371.8;197.035_227.6;225.073_288.6;227.0891_943.5;303.1477_349.7;357.1802_610.5 6 30 1863 1863_CNP0117996 0.67694550977663 0.4407891446045617 InChI=1S/C23H26O6/c1-13(2)6-8-15-20(27-4)12-21(28-5)22-17(25)11-19(29-23(15)22)14-7-9-18(26-3)16(24)10-14/h6-7,9-10,12,19,24H,8,11H2,1-5H3 1224.0;1324.0;1772.0;1572.0;1784.0;1324.0;908.0;2120.0;696.0;2132.0;2032.0 2 81.0698:[C]([C]=C([C])[C])[c];83.0849:[C]([C]=C([C])[C])[c];95.0194:C1([C][C]O[c][c]1)=O;95.0856:[C]([C]=C([C])[C])[c][c];101.0594:[c]([c][c]O[C])O[C];111.0445:[c]1[c][c][c]c(c1[O])[O];129.0548:[c]([c]c([c]O[C])[O])[C][O];183.0596:[c]([c]c(c([c])O[C])[O])[C]([C][C]=O)[O];197.0781:C1([C][C]O[c]c1c([c][c]O[C])O[C])=O;303.1477:[C]([C]=C([C])[C])c1c([c]c([c]c1O[C]c([c])[c][c][O])O[C])O[C];357.1802:[C]([C]=C([C])[C])c1c([c]c([c]c1O[C]c2[c][c]c(c([c]2)[O])O[C])O[C])O[C] 398.172938552 CNP0403319 C23H26O6 81.0698:[C6H9]+;83.0849:[C6H9+H]+H+;95.0194:[C5H3O2]+;95.0856:[C7H8+2H]+H+;101.0594:[C5H7O2+H]+H+;111.0445:[C6H4O2+2H]+H+;129.0548:[C6H6O3+2H]+H+;183.0596:[C9H9O4+H]+H+;197.0781:[C10H10O4+2H]+H+;303.1477:[C18H20O4+2H]+H+;357.1802:[C21H24O5]+H+ UHFFFAOYSA UXCYCLZPAIYCPU 234.8334850195034 81.0698_477.3;83.0849_305.3;95.0194_371.8;95.0856_538.4;101.0594_344.1;111.0445_327.5;129.0548_777.0;183.0596_272.0;197.0781_610.5;303.1477_349.7;357.1802_610.5 11 30 1863 1863_CNP0403319 0.680588543141325 0.4315790165227253 InChI=1S/C23H26O6/c1-13-17-9-10-23(2)18(25)8-5-15(20(23)21(17)29-22(13)27)12-28-19(26)11-14-3-6-16(24)7-4-14/h3-7,17-18,20-21,24-25H,1,8-12H2,2H3 1772.0;796.0;1392.0;1156.0;1156.0;696.0;696.0;1156.0;1144.0 2 81.0698:[c][c]c([c][c])[C];95.0194:C1(=[C])[C][C]OC1=O;95.0856:[C]([C][C][C]=[C])[C][C];101.0594:[C]([C]=[C][C][O])[C][O];111.0445:C1(=[C])[C]([C])[C]OC1=O;129.0548:[C]([C]=[C][C]O[C]=O)[C][O];253.1388:[C]1[C]=C([C]OC([C])=O)[C]2[C]([C][C][C]C2([C])[C]1[O])[O];303.1477:[c]1[c]c([c][c]c1[O])[C]C(=O)O[C]C2=[C][C][C](C([C])([C][C])[C]2)[O];357.1802:[c]1[c]c([c][c]c1[O])[C]C(=O)O[C]C2=[C][C][C]([C]3[C][C][C]([C]=[C])[C]([C]23)[O])[O] 398.172938552 CNP0326992 C23H26O6 81.0698:[C6H6+2H]+H+;95.0194:[C5H4O2-H]+;95.0856:[C7H10]+H+;101.0594:[C5H7O2+H]+H+;111.0445:[C6H6O2]+H+;129.0548:[C6H7O3+H]+H+;253.1388:[C14H19O4+H]+H+;303.1477:[C18H22O4]+H+;357.1802:[C21H23O5+H]+H+ UHFFFAOYSA UZSZJVBDBUTLLA 229.92672517433084 81.0698_477.3;95.0194_371.8;95.0856_538.4;101.0594_344.1;111.0445_327.5;129.0548_777.0;253.1388_249.8;303.1477_349.7;357.1802_610.5 9 30 1863 1863_CNP0326992 0.711174671782691 0.4274986833824359 InChI=1S/C23H26O6/c1-11(2)18-9-16-21(29-18)12(3)20(26-4)15-8-13(10-28-22(15)16)14-6-7-17(24)19(25)23(14)27-5/h6-7,13,18,24-25H,1,8-10H2,2-5H3 2196.0;708.0;1584.0;2144.0;2036.0;1572.0;1224.0;2044.0;1324.0;708.0 2 81.0698:C(=[C])([C])[C][C][c];95.0194:[c]([c])c(c([c])[O])[O];95.0856:C(=[C])([C])[C][C][c][c];111.0445:[c][c][c]c([c][O])O[C];121.1011:C(=[C])([C])[C][C][c][c][c][C];129.0548:[c]([c])c(c([c]O[C])[O])[O];183.0596:[c]1[c]c([C][C][O])c(c(c1[O])[O])O[C];197.0781:[c]1[c]c([C]([C])[C][O])c(c(c1[O])[O])O[C];303.1477:[C]([C])[C]1[C]c2c(c([C])c(c3[C][C]([C]Oc32)[c][c]O[C])O[C])O1;357.1802:C(=[C])([C])[C]1[C]c2c(c([C])c(c3[C][C]([C]Oc32)c([c])c([c][O])O[C])O[C])O1 398.172938552 CNP0252710 C23H26O6 81.0698:[C6H8]+H+;95.0194:[C5H3O2]+;95.0856:[C7H8+2H]+H+;111.0445:[C6H6O2]+H+;121.1011:[C9H11+H]+H+;129.0548:[C6H7O3+H]+H+;183.0596:[C9H10O4]+H+;197.0781:[C10H12O4]+H+;303.1477:[C18H20O4+2H]+H+;357.1802:[C21H24O5]+H+ UHFFFAOYSA CHKBBNPTMHJTMA 227.75289929158512 81.0698_477.3;95.0194_371.8;95.0856_538.4;111.0445_327.5;121.1011_449.6;129.0548_777.0;183.0596_272.0;197.0781_610.5;303.1477_349.7;357.1802_610.5 10 30 1863 1863_CNP0252710 0.6751216753329992 0.4260508446428584 InChI=1S/C23H26O6/c1-7-13(3)22(25)27-16(6)17-9-10-19-18(11-17)21(20(28-19)15(5)12-24)29-23(26)14(4)8-2/h7-12,16,20-21H,5H2,1-4,6H3 1684.0;708.0;1244.0;460.0;796.0;1572.0;896.0;1156.0 2 81.0698:[c][c]c([c])[C][C];95.0194:C([C])(=[C])C(=O)O[C];101.0594:[C]([C])=C([C])C(=O)[O];111.0445:[C]([C])=C([C])C(=O)O[C];183.0596:C([C])(=[C])C(=O)O[C][C](C(=[C])[C]=O)[O];197.0781:[C]([C])=C([C])C(=O)O[C][C](C(=[C])[C]=O)[O];303.1477:[C]([C])=C([C])C(=O)O[C]([C])c([c][c])[c][c][C]OC(C([C])=[C][C])=O;357.1802:[C]([C])=C([C])C(=O)O[C]1c2[c]c([c][c]c2O[C]1[C]=[C])[C]([C])OC(C([C])=[C])=O 398.172938552 CNP0292799 C23H26O6 81.0698:[C6H7+H]+H+;95.0194:[C5H5O2-2H]+;101.0594:[C5H7O2+H]+H+;111.0445:[C6H8O2-H]+;183.0596:[C9H9O4+H]+H+;197.0781:[C10H12O4]+H+;303.1477:[C18H22O4]+H+;357.1802:[C21H22O5+2H]+H+ UHFFFAOYSA PDBXOOAXGJDJOB 226.98155312500415 81.0698_477.3;95.0194_371.8;101.0594_344.1;111.0445_327.5;183.0596_272.0;197.0781_610.5;303.1477_349.7;357.1802_610.5 8 30 1863 1863_CNP0292799 0.6727270526752362 0.4213540951633291 InChI=1S/C23H26O6/c1-23(2,25)11-10-16-19(27-4)13-20(28-5)21-17(24)12-18(29-22(16)21)14-6-8-15(26-3)9-7-14/h6-11,13,18,25H,12H2,1-5H3 1684.0;1772.0;1572.0;2032.0;1324.0;1572.0;2020.0;696.0 2 81.0698:[C](=[C][c])[C]([C])[C];95.0194:C1([C][C]O[c][c]1)=O;101.0594:[c]([c][c]O[C])O[C];111.0445:c([c][c]O[C])([c])O[C];197.0781:C1([C][C]O[c]c1c([c][c]O[C])O[C])=O;225.1086:[C](=[C]c([c]O[C])c([c][c]O[C])[O])C([C])([C])[O];303.1477:[C](=[C]c1c([c]c([c]c1O[C]([C])c([c])[c])O[C])O[C])C([C])([C])[O];357.1802:[c]1[c]c([c][c]c1O[C])[C]Oc2c([C]=[C]C([C])([C])[O])c([c]c([c]2)O[C])O[C] 398.172938552 CNP0127770 C23H26O6 81.0698:[C6H7+H]+H+;95.0194:[C5H3O2]+;101.0594:[C5H7O2+H]+H+;111.0445:[C6H7O2]+;197.0781:[C10H10O4+2H]+H+;225.1086:[C12H15O4+H]+H+;303.1477:[C18H21O4+H]+H+;357.1802:[C21H24O5]+H+ UHFFFAOYSA QMJNQPPYYVEJAY 224.47932714679663 81.0698_477.3;95.0194_371.8;101.0594_344.1;111.0445_327.5;197.0781_610.5;225.1086_482.9;303.1477_349.7;357.1802_610.5 8 30 1863 1863_CNP0127770 0.6700610128547657 0.4206415621144234 InChI=1S/C23H26O6/c1-13-16-10-15(24)11-23-17(21(16,2)8-5-18(25)28-13)4-7-22(3,20(23)26)19(29-23)14-6-9-27-12-14/h5-6,8-9,12-13,16-17,19H,4,7,10-11H2,1-3H3 1392.0;1756.0;808.0;1392.0;1492.0;708.0;1392.0;696.0;1492.0 2 81.0698:[C](=[C])[C]([C])[C][C];83.0849:[C][C][C][C]([C])[C];95.0194:[c]1[c]c([c]o1)[C][O];95.0856:[C][C][C][C]([C])[C]=[C];101.0594:[C]([C])([C][C])O[C]=O;111.0445:[C]=[C]C(=O)O[C]([C])[C];129.0548:[C]([C])([C][C][C]=O)O[C]=O;303.1477:[C]1[C][C]2C3([C])[C]=[C]C(=O)O[C]([C])[C]3[C]C([C][C]2C([C]1[C])=O)=O;357.1802:[C]1[C][C](C2([C])[C]=[C]C(=O)O[C]([C])[C]2[C])[C]3C(C1([C])[C](c4[c][c]o[c]4)O3)=O 398.172938552 CNP0140889 C23H26O6 81.0698:[C6H8]+H+;83.0849:[C6H9+H]+H+;95.0194:[C5H4O2-H]+;95.0856:[C7H10]+H+;101.0594:[C5H7O2+H]+H+;111.0445:[C6H7O2]+;129.0548:[C6H7O3+H]+H+;303.1477:[C18H22O4]+H+;357.1802:[C21H24O5]+H+ UHFFFAOYSA GULYLPUITRFGNB 224.09972020521417 81.0698_477.3;83.0849_305.3;95.0194_371.8;95.0856_538.4;101.0594_344.1;111.0445_327.5;129.0548_777.0;303.1477_349.7;357.1802_610.5 9 30 1863 1863_CNP0140889 0.6869370112967919 0.4200347325543785 InChI=1S/C23H26O6/c1-3-5-7-8-14-10-15(24)13-20-22(14)28-19-12-16(25)11-17(18(26)9-6-4-2)21(19)23(27)29-20/h10-13,24-25H,3-9H2,1-2H3 1572.0;1224.0;1572.0;1324.0;1224.0;1572.0;2396.0;1584.0;2044.0;2144.0;2044.0;2448.0;1156.0 2 81.0698:[C]([C])[C][C][c][c];83.0849:[C]([C])[C][C][C][c];95.0194:c([c][c][C]=O)([c])[O];95.0856:[C]([C])[C][C][C][c][c];97.1006:[C]([C])[C][C][C][c][c];111.0445:[C]([C])C([c][c][c][O])=O;111.1161:[C]([C])[C][C][C]c([c])[c];121.1011:[C]([C])[C][C][C][c][c][c][c];183.0596:[C]([C])[C][C]C([c]c([c][O])C(=O)[O])=O;197.0781:[C]([C])[C][C]C(c([c])c([c][O])C(=O)[O])=O;225.073:[C]([C])[C][C]C([c]c(c([c][c][O])[O])C(=O)[O])=O;303.1477:[C]([C])[C][C][C][c][c]c([c][c]OC([c][c]C([C][C][C][C])=O)=O)[O];357.1802:[C]([C])[C][C]C(c1[c]c([c]c([c]1)Oc2c([C][C][C][C])[c]c([c]c2[O])[O])[O])=O 398.172938552 CNP0214538 C23H26O6 81.0698:[C6H9]+;83.0849:[C6H11]+;95.0194:[C5H3O2]+;95.0856:[C7H12-H]+;97.1006:[C7H12]+H+;111.0445:[C6H6O2]+H+;111.1161:[C8H12+2H]+H+;121.1011:[C9H12]+H+;183.0596:[C9H9O4+H]+H+;197.0781:[C10H10O4+2H]+H+;225.073:[C11H11O5+H]+H+;303.1477:[C18H23O4]+;357.1802:[C21H23O5+H]+H+ UHFFFAOYSA ZSMRNRJMUKTCNH 223.77642753309988 81.0698_477.3;83.0849_305.3;95.0194_371.8;95.0856_538.4;97.1006_227.6;111.0445_327.5;111.1161_283.1;121.1011_449.6;183.0596_272.0;197.0781_610.5;225.073_288.6;303.1477_349.7;357.1802_610.5 13 30 1863 1863_CNP0214538 0.6664418056938455 0.4109517045452748 InChI=1S/C23H26O6/c1-13(2)5-6-16-20(27-3)8-7-15(22(16)26)14-9-17-21(28-4)10-19(25)18(11-24)23(17)29-12-14/h5,7-8,10-11,14,25-26H,6,9,12H2,1-4H3 1224.0;1324.0;1772.0;1584.0;1784.0;1772.0;1572.0;1772.0;896.0;1784.0;2020.0 2 81.0698:[C]([C]=C([C])[C])[c];83.0849:[C]([C]=C([C])[C])[c];95.0194:[c]([C]=O)c([c][c])[O];95.0856:[C]([C]=C([C])[C])[c][c];101.0594:c([C])([c]O[C])[c][O];111.0445:c([C])(c([c])O[C])[c][O];121.1011:[C]([C]=C([C])[C])[c][c][c][c];183.0596:c([C])([c]O[C])c(c([C]=O)[c][O])O[C];197.0781:[C]1[C]c([c]O[C])c(c([C]=O)[c][O])O[C]1;303.1477:[C]([C]=[C][C])c1c([c][c]c([C]2[C]c([c]O[C])[c]O[C]2)c1[O])O[C];357.1802:[C]([C]=[C][C])c1c([c][c]c([C]2[C]c3c([c]c([c]c3O[C]2)[O])O[C])c1[O])O[C] 398.172938552 CNP0321751 C23H26O6 81.0698:[C6H9]+;83.0849:[C6H9+H]+H+;95.0194:[C5H2O2]+H+;95.0856:[C7H8+2H]+H+;101.0594:[C5H6O2+2H]+H+;111.0445:[C6H7O2]+;121.1011:[C9H10+2H]+H+;183.0596:[C9H9O4+H]+H+;197.0781:[C10H10O4+2H]+H+;303.1477:[C18H20O4+2H]+H+;357.1802:[C21H22O5+2H]+H+ UHFFFAOYSA KZQAGRHRFKIERV 218.9373811363899 81.0698_477.3;83.0849_305.3;95.0194_371.8;95.0856_538.4;101.0594_344.1;111.0445_327.5;121.1011_449.6;183.0596_272.0;197.0781_610.5;303.1477_349.7;357.1802_610.5 11 30 1863 1863_CNP0321751 0.6642827135649778 0.4066655214970961 InChI=1S/C23H26O6/c1-7-12(2)23(25)29-18-9-8-16-20(14(18)4)17(11-27-15(5)24)19-13(3)10-28-22(19)21(16)26-6/h7-10,14,18H,11H2,1-6H3 2120.0;1244.0;460.0;796.0;1967.0;460.0;2548.0 2 81.0698:[C]=[C][c][c][C][C];95.0194:C([C])(=[C])C(=O)O[C];101.0594:[C]([C])=C([C])C(=O)[O];111.0445:[C]([C])=C([C])C(=O)O[C];183.0596:C([C])(=O)O[C][c][c]c([c]O[C])o[c];303.1477:[C]([C])=C([C])C(=O)O[C]1[C]=[C]c(c([C]1[C])[c][C]O[C][C])[c]O[C];357.1802:[C]([C])=C([C])C(=O)O[C]1[C]=[C]c2c([C]1[C])c([C][O])c3c([C])[c]oc3c2O[C] 398.172938552 CNP0219626 C23H26O6 81.0698:[C6H6+2H]+H+;95.0194:[C5H5O2-2H]+;101.0594:[C5H7O2+H]+H+;111.0445:[C6H8O2-H]+;183.0596:[C9H9O4+H]+H+;303.1477:[C18H22O4]+H+;357.1802:[C21H23O5+H]+H+ UHFFFAOYSA YKHZMXIZOWXAHP 216.65388728234245 81.0698_477.3;95.0194_371.8;101.0594_344.1;111.0445_327.5;183.0596_272.0;303.1477_349.7;357.1802_610.5 7 30 1863 1863_CNP0219626 0.6596643740434143 0.4057093028975118 InChI=1S/C22H26N2O3S/c1-22(27)12-13-24(21(26)16-9-5-10-16)18(17-11-6-14-28-17)19(22)23-20(25)15-7-3-2-4-8-15/h2-4,6-8,11,14,16,18-19,27H,5,9-10,12-13H2,1H3,(H,23,25) 710.0;753.0;1158.0;1101.0;2028.0;1001.0 2 183.0596:[c]1[c][c]sc1[C][N][C][C][C]([C])[O];197.0781:[c]1[c][c]sc1[C]2[C]C([C])([C][C][N]2)[O];225.073:[c]1[c][c]sc1[C]2[C]C([C])([C][C]N2[C]=O)[O];227.0891:[c]1[c][c]sc1[C][C](C([C])([C][C])[O])N=[C][O];227.1269:[C]1[C][C][C]1C([N][C][C]C([C])([C]N=[C][O])[O])=O;339.2201:[c]1[c][c][c]c([c]1)C(=N[C]2[C]([c][c][c])N([C][C]C2([C])[O])[C][C]3[C][C][C]3)[O] 398.166413692 CNP0125151 C22H26N2O3S 183.0596:[C9H12NOS]+H+;197.0781:[C10H13NOS+H]+H+;225.073:[C11H13NO2S+H]+H+;227.0891:[C11H14NO2S+2H]+H+;227.1269:[C11H17N2O3+H]+H+;339.2201:[C21H25N2O2+H]+H+ UHFFFAOYSA HTUHAPYNGGGTJN 216.1444551673971 183.0596_272.0;197.0781_610.5;225.073_288.6;227.0891_943.5;227.1269_610.5;339.2201_266.4 6 30 1863 1863_CNP0125151 0.6573521105688578 0.4030343855485177 InChI=1S/C23H26O6/c1-7-12(2)23(25)28-11-17-19-13(3)10-27-22(19)21(26-6)16-8-9-18(29-15(5)24)14(4)20(16)17/h7-10,14,18H,11H2,1-6H3 2120.0;2036.0;460.0;1044.0;1967.0;460.0;2415.0 2 81.0698:[C]=[C][c][c][C][C];95.0194:[C]([C])C(=O)O[C][c];101.0594:[C]([C])=C([C])C(=O)[O];111.0445:[C](=[C])[C]([C])OC([C])=O;183.0596:[C](=[C][c]c([c]o)O[C])[C]OC([C])=O;303.1477:[C]([C])=C([C])C(=O)O[C][c]c1[C]([C])[C]([C]=[C]c1[c]O[C])O[C][C];357.1802:[C]([C])=C([C])C(=O)O[C]c1c2c([C])[c]oc2c(c3[C]=[C][C]([C]([C])c31)[O])O[C] 398.172938552 CNP0307679 C23H26O6 81.0698:[C6H6+2H]+H+;95.0194:[C5H5O2-2H]+;101.0594:[C5H7O2+H]+H+;111.0445:[C6H7O2]+;183.0596:[C9H9O4+H]+H+;303.1477:[C18H22O4]+H+;357.1802:[C21H23O5+H]+H+ UHFFFAOYSA NHAJMPARCGACSM 214.7193743302387 81.0698_477.3;95.0194_371.8;101.0594_344.1;111.0445_327.5;183.0596_272.0;303.1477_349.7;357.1802_610.5 7 30 1863 1863_CNP0307679 0.6577372597728258 0.3918387558324977 InChI=1S/C23H26O6/c1-11(2)5-7-13-14(8-6-12(3)4)19(26)21(28)23-17(13)20(27)18-15(24)9-10-16(25)22(18)29-23/h5-6,9-10,18,22,24-26,28H,7-8H2,1-4H3 1224.0;1920.0;1324.0;1504.0;1672.0;708.0;1504.0;696.0;1836.0 2 81.0698:[C]([C]=C([C])[C])[c];83.0849:[C]([C]=C([C])[C])[c];95.0194:C(=[C])([C][C][C]=O)[O];95.0856:[C]([C]=C([C])[C])[c][c];111.0445:[C]=1[C]=C([C][C]C1[O])[O];121.1011:[C]([C])[c][c][C][C]=C([C])[C];197.035:C(=[C])([C][C](C(=[C])[O])O[c]c([c][O])[O])[O];303.1477:[C]([C]=C([C])[C])c1c([C][C]=C([C])[C])c(c(c(c1C([C])=O)[O])[O])[O];357.1802:[C]([C]=C([C])[C])c1c([C][C]=C([C])[C])c(c(c2c1C([C][C](C(=[C])[O])O2)=O)[O])[O] 398.172938552 CNP0391883 C23H26O6 81.0698:[C6H9]+;83.0849:[C6H9+H]+H+;95.0194:[C5H4O2-H]+;95.0856:[C7H9+H]+H+;111.0445:[C6H6O2]+H+;121.1011:[C9H12]+H+;197.035:[C9H8O5]+H+;303.1477:[C18H21O4+H]+H+;357.1802:[C21H24O5]+H+ UHFFFAOYSA OJFHQRYJPSDSRE 208.75482466883653 81.0698_477.3;83.0849_305.3;95.0194_371.8;95.0856_538.4;111.0445_327.5;121.1011_449.6;197.035_227.6;303.1477_349.7;357.1802_610.5 9 30 1863 1863_CNP0391883 0.6544256786661875 0.3887367826049178 InChI=1S/C23H26O6/c1-5-6-7-8-17(25)19-15-12-14(13-9-10-16(24)18(11-13)29-4)22(2,20(19)26)21(27)23(15,3)28/h5-11,14-15,24-25,28H,12H2,1-4H3 1144.0;1044.0;1756.0;908.0;2120.0;1144.0;1756.0;1144.0 2 95.0194:[C](=[C])C(=[C][C]=O)[O];101.0594:[C]([C])C([C])([C]=O)[O];111.0445:[c]1[c][c][c]c(c1[O])[O];129.0548:[C]([C])([C]=O)C([C]([C])[O])=O;183.0596:C1([C]C([C])(C([C]([C])C1=O)=O)[O])=[C][O];197.0781:[C]1([C])C(=[C][O])C([C]([C])C(C1([C])[O])=O)=O;303.1477:[C]([C])=[C][C]=[C]C(=C1[C][C][C]([c][c]c([c][O])O[C])[C]([C])C1=O)[O];357.1802:[C](=[C])[C]=[C]C(=[C][C]1[C][C](c2[c][c]c(c([c]2)O[C])[O])[C]([C])C(C1([C])[O])=O)[O] 398.172938552 CNP0119937 C23H26O6 95.0194:[C5H3O2]+;101.0594:[C5H7O2+H]+H+;111.0445:[C6H4O2+2H]+H+;129.0548:[C6H7O3+H]+H+;183.0596:[C9H9O4+H]+H+;197.0781:[C10H11O4+H]+H+;303.1477:[C18H20O4+2H]+H+;357.1802:[C21H23O5+H]+H+ UHFFFAOYSA GSRGQKYQEBYBAG 207.1022268397242 95.0194_371.8;101.0594_344.1;111.0445_327.5;129.0548_777.0;183.0596_272.0;197.0781_610.5;303.1477_349.7;357.1802_610.5 8 30 1863 1863_CNP0119937 0.6871308621900731 0.3838987863640545 InChI=1S/C23H26O6/c1-13(2)7-6-9-23(3)10-8-14-19-15(11-17(24)21(14)29-23)18(27-4)12-16(20(19)25)22(26)28-5/h7-8,10-12,24-25H,6,9H2,1-5H3 1056.0;348.0;1584.0;1056.0;1156.0;2284.0;1967.0;708.0;1224.0;1056.0;1324.0;2548.0 2 81.0698:[C]([C])[C]([C])[C]=[C];83.0849:[C]([C][C])=C([C])[C];95.0194:c([c])([c])C(=O)O[C];95.0856:[C]([C][C][C][C])=[C][C];97.1006:[C]([C][C][C][C])=[C][C];111.0445:[c]([c][c]O[C])[C]O[C];111.1161:[C]([C][C][C][C])=C([C])[C];121.1011:[C]([C][C][C]([C])[C]=[C])=[C][C];129.0548:[c]([c][c]O[C])C(=O)O[C];183.0596:[c]([c])c([c]c([c][O])C(=O)O[C])O[C];303.1477:[C]([C][C]C([C])([C])Oc1[c]c(c([c]c1[O])[c]O[C])[c][O])=C([C])[C];357.1802:[C]([C][C]C1([C])[C]=[C]c(c2[c]c([c]c(c2[O])C(=O)O[C])O[C])[c]O1)=C([C])[C] 398.172938552 CNP0148346 C23H26O6 81.0698:[C6H9]+;83.0849:[C6H11]+;95.0194:[C5H3O2]+;95.0856:[C7H11]+;97.1006:[C7H11+H]+H+;111.0445:[C6H7O2]+;111.1161:[C8H14]+H+;121.1011:[C9H13]+;129.0548:[C6H7O3+H]+H+;183.0596:[C9H9O4+H]+H+;303.1477:[C18H21O4+H]+H+;357.1802:[C21H24O5]+H+ UHFFFAOYSA KOZKSXRTQNRWGJ 204.5247506662299 81.0698_477.3;83.0849_305.3;95.0194_371.8;95.0856_538.4;97.1006_227.6;111.0445_327.5;111.1161_283.1;121.1011_449.6;129.0548_777.0;183.0596_272.0;303.1477_349.7;357.1802_610.5 12 30 1863 1863_CNP0148346 0.6574405037415346 0.3838268276954818 InChI=1S/C23H26O6/c1-10-6-7-13(8-15(10)24)23(4)12(3)29-22-17-14(9-16(25)18(22)23)20(27)21(28-5)11(2)19(17)26/h6,9,12-13,15,24-25H,7-8H2,1-5H3 1044.0;1168.0;1144.0;1056.0;808.0;1404.0;1439.0;1592.0;1592.0;1060.0;1056.0 2 81.0698:[C]([C]=[C][C])[C][C];83.0849:[C]([C]=[C][C])[C][C];95.0194:C([C])([C]=O)=[C][C]=O;95.0856:[C]1[C]=C([C])[C][C][C]1;97.1006:[C]([C])[C]([C])[C]([C])[C];111.0445:C([C])([C])=C([C]=O)O[C];111.1161:[C]([C]=[C][C])[C]([C])[C][C];121.1011:[C]1[C]=C([C])[C][C][C]1[C][C];197.035:C=1([C])C(c2c([c][c][c][c]2)C(C1O[C])=O)=O;303.1477:[C]([C])=C(C(c1[c]c(c2c([c]1)O[C]([C])C2([C])[C]([C])[C])[O])=O)O[C];357.1802:[C]1[C]=C([C])[C]([C][C]1C2([C])[C]([C])Oc3c(c([c]c(c32)[O])[C]=O)C([C][C])=O)[O] 398.172938552 CNP0201779 C23H26O6 81.0698:[C6H9]+;83.0849:[C6H9+H]+H+;95.0194:[C5H2O2]+H+;95.0856:[C7H9+H]+H+;97.1006:[C7H12]+H+;111.0445:[C6H6O2]+H+;111.1161:[C8H12+2H]+H+;121.1011:[C9H12]+H+;197.035:[C12H6O3-H]+;303.1477:[C18H20O4+2H]+H+;357.1802:[C21H23O5+H]+H+ UHFFFAOYSA SIVSBSFQPTVVGC 204.48641418466013 81.0698_477.3;83.0849_305.3;95.0194_371.8;95.0856_538.4;97.1006_227.6;111.0445_327.5;111.1161_283.1;121.1011_449.6;197.035_227.6;303.1477_349.7;357.1802_610.5 11 30 1863 1863_CNP0201779 0.6559366173961424 0.3836908930048928 InChI=1S/C23H26O6/c1-11(2)21(25)28-16-9-8-15-18(24)19-17(13(5)10-27-19)20(23(15,7)14(16)6)29-22(26)12(3)4/h8,10,14,16,20H,1,3,9H2,2,4-7H3 1392.0;1592.0;1144.0;1392.0;1592.0;1492.0;1144.0;796.0;1156.0;1144.0 2 81.0698:[C]([C])[C]([C])[C]=[C];83.0849:[C]([C])[C]([C])[C]=[C];95.0194:[c]1[c]oc([c]1)[C]=O;95.0856:[C][C]=[C][C]([C])[C][C];97.1006:[C][C]=[C][C]([C])[C][C];101.0594:[C]([C])[C]([C])O[C]=O;111.0445:C(=[C])([C])C(=O)O[C][C];253.1388:C(=[C])([C])C(=O)O[C][C]([C])[C]([C])[C]OC(C(=[C])[C])=O;303.1477:[C]1[C]=[C]C([C])([C]([C])[C]1[O])[C](c2c([C])[c]o[c]2)OC(C(=[C])[C])=O;357.1802:[C]1[C]=[C]C([C])([C]([C])[C]1OC([C]=[C])=O)[C](c2c([C])[c]o[c]2)OC(C(=[C])[C])=O 398.172938552 CNP0170651 C23H26O6 81.0698:[C6H8]+H+;83.0849:[C6H8+2H]+H+;95.0194:[C5HO2+H]+H+;95.0856:[C7H10]+H+;97.1006:[C7H10+2H]+H+;101.0594:[C5H7O2+H]+H+;111.0445:[C6H8O2-H]+;253.1388:[C14H19O4+H]+H+;303.1477:[C18H21O4+H]+H+;357.1802:[C21H23O5+H]+H+ UHFFFAOYSA PUUCYYLBLCWVCJ 204.41399403203883 81.0698_477.3;83.0849_305.3;95.0194_371.8;95.0856_538.4;97.1006_227.6;101.0594_344.1;111.0445_327.5;253.1388_249.8;303.1477_349.7;357.1802_610.5 10 30 1863 1863_CNP0170651 0.6524178524534313 0.3788767915986966 InChI=1S/C23H26O6/c1-13(2)7-6-9-23(3)10-8-14-19-15(11-18(28-5)21(14)29-23)20(24)16(22(25)26)12-17(19)27-4/h7-8,10-12,24H,6,9H2,1-5H3,(H,25,26) 1056.0;2296.0;348.0;1584.0;1056.0;1156.0;2196.0;2032.0;708.0;1256.0;1056.0;2167.0 2 81.0698:[C]([C])[C]([C])[C]=[C];83.0849:[C]([C][C])=C([C])[C];95.0194:[c]([c][c]O[C])[C]=O;95.0856:[C]([C][C][C][C])=[C][C];97.1006:[C]([C][C][C][C])=[C][C];111.0445:[C]=[C][c]c([c]O[C])[O];111.1161:[C]([C][C][C][C])=C([C])[C];121.1011:[C]([C][C][C]([C])[C]=[C])=[C][C];129.0548:c([c][c]O[C])([c][O])[C][O];197.035:[c]([c]c([c][O])O[C])c(c([c])C(=O)[O])[O];303.1477:[C]([C][C][C]([C])[C]=[C][c][c]c([c]c([c][O])C(=O)[O])O[C])=C([C])[C];357.1802:[C]([C][C][C]([C])Oc1[c]c2c([c]c1O[C])[c]c([c]c2O[C])C(=O)[O])=C([C])[C] 398.172938552 CNP0277757 C23H26O6 81.0698:[C6H9]+;83.0849:[C6H11]+;95.0194:[C5H3O2]+;95.0856:[C7H11]+;97.1006:[C7H11+H]+H+;111.0445:[C6H5O2+H]+H+;111.1161:[C8H14]+H+;121.1011:[C9H13]+;129.0548:[C6H6O3+2H]+H+;197.035:[C9H7O5+H]+H+;303.1477:[C18H22O4]+H+;357.1802:[C21H22O5+2H]+H+ UHFFFAOYSA NDQMIKVRLVQYOQ 201.84924799803983 81.0698_477.3;83.0849_305.3;95.0194_371.8;95.0856_538.4;97.1006_227.6;111.0445_327.5;111.1161_283.1;121.1011_449.6;129.0548_777.0;197.035_227.6;303.1477_349.7;357.1802_610.5 12 30 1863 1863_CNP0277757 0.6569363756131963 0.3772212290742803 InChI=1S/C23H26O6/c1-3-4-15-28-23(26)14-8-17-5-10-19(11-6-17)29-21-16-18(7-12-20(21)24)9-13-22(25)27-2/h5-7,9-13,16,24H,3-4,8,14-15H2,1-2H3 1672.0;1784.0;896.0;1584.0;1772.0;348.0;908.0;1324.0;1224.0;1784.0 2 81.0698:[c][c]c([c])[C][C];89.0581:[C]([C])[C]O[C]=O;95.0194:[C](=[C][c][c])C(=O)[O];95.0856:[c][c]c([c][c])[C][C];101.0594:[C]([C])[C][C]O[C]=O;111.0445:[c]1[c][c][c]c(c1[O])[O];183.0596:[C](=[C][c][c]c(c([c])[O])[O])C(=O)O[C];197.035:[c]1[c]c([C]=[C][C]=O)[c]c(c1[O])Oc([c])[c];303.1477:[C]([C])[C][C]OC([C][C]c1[c][c]c([c][c]1)Oc([c])c([c][c])[O])=O;357.1802:[C]([C])[C][C]OC([C][C]c1[c][c]c([c][c]1)O[c][c]c([c])[C]=[C]C(=O)O[C])=O 398.172938552 CNP0291543 C23H26O6 81.0698:[C6H7+H]+H+;89.0581:[C4H6O2+2H]+H+;95.0194:[C5H3O2]+;95.0856:[C7H8+2H]+H+;101.0594:[C5H9O2]+;111.0445:[C6H4O2+2H]+H+;183.0596:[C9H8O4+2H]+H+;197.035:[C12H7O3-2H]+;303.1477:[C18H21O4+H]+H+;357.1802:[C21H24O5]+H+ UHFFFAOYSA ILICYNOMBXDZTR 200.96723553916877 81.0698_477.3;89.0581_333.0;95.0194_371.8;95.0856_538.4;101.0594_344.1;111.0445_327.5;183.0596_272.0;197.035_227.6;303.1477_349.7;357.1802_610.5 10 30 1863 1863_CNP0291543 0.6491729252736047 0.3740761163781431 InChI=1S/C23H26O6/c1-22(2)12-6-7-23(3)17(12)18(22)16-15-10(8-13(24)20(16)29-23)14(27-4)9-11(19(15)25)21(26)28-5/h8-9,12,17-18,24-25H,6-7H2,1-5H3 1392.0;1392.0;1584.0;1492.0;1392.0;1920.0;2020.0;1404.0;1224.0;1056.0;1324.0;2284.0 2 81.0698:[C]1[C]C([C])([C])[C]1;83.0849:[C]([C])C([C])([C])[C];95.0194:c([c])([c])C(=O)O[C];95.0856:[C][C][C]C([C])([C])[C];97.1006:[C][C][C]C([C])([C])[C];111.0445:c([c])([c]O[C]([C])[C])[O];111.1161:[C]([C][C][C]([C])[C])[C][C];121.1011:[C]1[C][C]2[C]([C][C]2[C])[C]1[C];129.0548:[c]([c][c]O[C])C(=O)O[C];183.0596:[c]([c])c([c]c([c][O])C(=O)O[C])O[C];303.1477:[C][C][C]1[C][C]([c]c2[c]c([c]c(c2[O])C(=O)O[C])O[C])C1([C])[C];357.1802:[C]1[C][C]2[C]3[C](c(c4[c]c([c]c(c4[O])C(=O)O[C])O[C])[c]OC13[C])C2([C])[C] 398.172938552 CNP0231716 C23H26O6 81.0698:[C6H9]+;83.0849:[C6H10]+H+;95.0194:[C5H3O2]+;95.0856:[C7H12-H]+;97.1006:[C7H12]+H+;111.0445:[C6H7O2]+;111.1161:[C8H14]+H+;121.1011:[C9H13]+;129.0548:[C6H7O3+H]+H+;183.0596:[C9H9O4+H]+H+;303.1477:[C18H21O4+H]+H+;357.1802:[C21H24O5]+H+ UHFFFAOYSA TVIHKWWLPPRESU 199.29165485789864 81.0698_477.3;83.0849_305.3;95.0194_371.8;95.0856_538.4;97.1006_227.6;111.0445_327.5;111.1161_283.1;121.1011_449.6;129.0548_777.0;183.0596_272.0;303.1477_349.7;357.1802_610.5 12 30 1863 1863_CNP0231716 0.654677862071096 0.3687677940523882 InChI=1S/C23H26O6/c1-7-8-13-16-12(10-15(28-5)17(13)22(27)29-6)9-14-18(20(16)25)19(24)11(2)21(26)23(14,3)4/h9-10,25-26H,7-8H2,1-6H3 1056.0;1256.0;1584.0;1936.0;2167.0;1044.0;2020.0;1144.0;1324.0 2 81.0698:[C]([C])=[C][C]([C])[C];83.0849:[C]([C])=[C][C]([C])[C];95.0194:[c]([c])[c]C(=O)O[C];101.0594:[c]([c]O[C])[C]O[C];111.0445:[C]([C]=C([C]([C])[C])[O])=O;129.0548:c([c])([c]C(=O)O[C])O[C];225.1086:[C]([C])[C]c([c][c][O])c(c([c])O[C])C(=O)O[C];303.1477:[C]([C])[C]c1c([c][c]c(c1C(=O)O[C])O[C])c([c][c][C]([C])[C])[O];357.1802:[C]([C])c1c2c([c]c([c]c2[O])C([C])([C])C(=[C][C])[O])[c]c(c1C(=O)O[C])O[C] 398.172938552 CNP0212592 C23H26O6 81.0698:[C6H8]+H+;83.0849:[C6H8+2H]+H+;95.0194:[C5H3O2]+;101.0594:[C5H6O2+2H]+H+;111.0445:[C6H7O2]+;129.0548:[C6H7O3+H]+H+;225.1086:[C12H15O4+H]+H+;303.1477:[C18H21O4+H]+H+;357.1802:[C21H23O5+H]+H+ UHFFFAOYSA OITPXDJITZXPNW 196.46360918884716 81.0698_477.3;83.0849_305.3;95.0194_371.8;101.0594_344.1;111.0445_327.5;129.0548_777.0;225.1086_482.9;303.1477_349.7;357.1802_610.5 9 30 1863 1863_CNP0212592 0.6409578392624459 0.3677506702920536 InChI=1S/C23H26O6/c1-15(24)28-14-19-18-12-16(6-5-11-25-2)7-9-20(18)29-23(19)17-8-10-21(26-3)22(13-17)27-4/h5-10,12-13,19,23H,11,14H2,1-4H3 2032.0;1784.0;1156.0;1324.0;460.0;2032.0 2 95.0194:c([c])(c([c])O[C])[O];101.0594:C([C])(=O)O[C][C][C];111.0445:c([c])(c([c])O[C])O[C];129.0548:C([C])(=O)O[C][C][C]([c])[O];225.1086:C([C])(=O)O[C][C][C][c][c]c(c([c])O[C])O[C];357.1802:[C](=[C][C]O[C])c1[c][c]c2c([c]1)[C]([C][O])[C](c3[c][c]c(c([c]3)O[C])O[C])O2 398.172938552 CNP0346316 C23H26O6 95.0194:[C5H5O2-2H]+;101.0594:[C5H7O2+H]+H+;111.0445:[C6H8O2-H]+;129.0548:[C6H7O3+H]+H+;225.1086:[C12H15O4+H]+H+;357.1802:[C21H23O5+H]+H+ UHFFFAOYSA HKPBKTJFDWPYQN 195.9217294255653 95.0194_371.8;101.0594_344.1;111.0445_327.5;129.0548_777.0;225.1086_482.9;357.1802_610.5 6 30 1863 1863_CNP0346316 0.6382275979110729 0.3548978844514314 InChI=1S/C23H26O6/c1-4-6-13(3)9-16-18(25)8-7-15(23(16)28-5-2)17-12-29-20-11-14(24)10-19(26)21(20)22(17)27/h6-8,10-11,17,24-26H,4-5,9,12H2,1-3H3 1572.0;1784.0;348.0;1572.0;1224.0;1324.0;1772.0;1572.0;2184.0;1144.0;1684.0 2 81.0698:[C]([C])=C([C])[C][c];83.0849:[C]([C])[C]=C([C])[C];95.0194:[C]1[C]O[c][c]C1=O;95.0856:[C]([C])[C]=C([C])[C][c];97.1006:[C]([C])[C]=C([C])[C][c];101.0594:[C]([C])O[c][c][c][O];111.0445:[C]([C])O[c][c]c([c])[O];121.1011:[C]([C])[C]=C([C])[C][c][c][c];197.035:[c][c][c][C]1[C]Oc2[c][c][c]c(c2C1=O)[O];303.1477:[C]([C])[C]=C([C])[C]c(c([c])[O])c(c([c])[C]([C]O[c])[C]=O)O[C][C];357.1802:[C]([C])Oc1c([c][c]c(c1[C]C([C])=[C][C])[O])[C][C]Oc2[c]c([c]c([c]2)[O])[O] 398.172938552 CNP0089782 C23H26O6 81.0698:[C6H8]+H+;83.0849:[C6H11]+;95.0194:[C5H3O2]+;95.0856:[C7H11]+;97.1006:[C7H11+H]+H+;101.0594:[C5H6O2+2H]+H+;111.0445:[C6H7O2]+;121.1011:[C9H11+H]+H+;197.035:[C12H7O3-2H]+;303.1477:[C18H22O4]+H+;357.1802:[C21H23O5+H]+H+ UHFFFAOYSA DPDHIKPNCJBMFF 189.07431830370027 81.0698_477.3;83.0849_305.3;95.0194_371.8;95.0856_538.4;97.1006_227.6;101.0594_344.1;111.0445_327.5;121.1011_449.6;197.035_227.6;303.1477_349.7;357.1802_610.5 11 30 1863 1863_CNP0089782 0.6324309174027711 0.34021454869738 InChI=1S/C23H26O6/c1-22(2,27)9-7-12-5-6-14(24)21-17(12)20(26)18-16(28-21)11-15-13(19(18)25)8-10-23(3,4)29-15/h5-6,11,24-25,27H,7-10H2,1-4H3 1584.0;1684.0;1932.0;1920.0;1584.0;1784.0;1920.0;1932.0;1144.0 2 81.0698:[C]([C][c])[C]([C])[C];83.0849:[C]([C][c])[C]([C])[C];95.0194:[c]([C])c([c]c=O)[O];95.0856:[C]([C][c][c])[C]([C])[C];97.1006:[C]([C][c][c])[C]([C])[C];111.0445:[c]([c][c]o)O[C]([C])[C];197.0781:[C]([C][c]c(c=O)c([c][O])o)C([C])([C])[O];303.1477:[c]1[c]c([C][C]C([C])([C])[O])[c]c(c1[O])o[c][c][c]OC([C])([C])[C];357.1802:[c]1[c]c([C][C][C]([C])[O])[c]c(c1[O])oc2[c]c3c([C][C]C([C])([C])O3)c([c]2)[O] 398.172938552 CNP0167189 C23H26O6 81.0698:[C6H9]+;83.0849:[C6H9+H]+H+;95.0194:[C5H3O2]+;95.0856:[C7H10]+H+;97.1006:[C7H10+2H]+H+;111.0445:[C6H7O2]+;197.0781:[C10H12O4]+H+;303.1477:[C18H23O4]+;357.1802:[C21H23O5+H]+H+ UHFFFAOYSA HLNUCGLHJITDDH 181.25166897342075 81.0698_477.3;83.0849_305.3;95.0194_371.8;95.0856_538.4;97.1006_227.6;111.0445_327.5;197.0781_610.5;303.1477_349.7;357.1802_610.5 9 30 1863 1863_CNP0167189 0.6216650493556825 0.3374334602519835 InChI=1S/C23H26O6/c1-8(12(5)24)16-10(3)14(25)7-15-18(16)21(27)19-20(26)11(4)17-9(2)13(6)28-22(17)23(19)29-15/h7-9,12-13,24-26H,1-6H3 1944.0;2032.0;2144.0;1932.0;1584.0;1784.0;1920.0;2032.0;1144.0 2 81.0698:[C]([C])([C][C])[c][c];83.0849:[C]([C])([C][C])[c][c];95.0194:[c]([c][c][c]c=O)[O];95.0856:[C]([C])([C][C])[c][c][C];97.1006:[C]([C])([C][C])[c][c][C];111.0445:[c]([C])c([c]c([c])o)[O];197.0781:[C]([C])([C]([C])[O])[c]c(c([c][c][O])o)c=O;303.1477:[C]([C])([C]([C])[O])c1c([C])c([c]c([c]1)o[c]c([c][C][C])O[C][C])[O];357.1802:[C]1([C])[C]([C])Oc2c1c([C])c([c]c2oc3[c]c(c([C])c([C][C]([C])[O])[c]3)[O])[O] 398.172938552 CNP0433153 C23H26O6 81.0698:[C6H8]+H+;83.0849:[C6H8+2H]+H+;95.0194:[C5H2O2]+H+;95.0856:[C7H10]+H+;97.1006:[C7H10+2H]+H+;111.0445:[C6H5O2+H]+H+;197.0781:[C10H11O4+H]+H+;303.1477:[C18H22O4]+H+;357.1802:[C21H23O5+H]+H+ UHFFFAOYSA QJDBIQCTKLKBFF 179.77002474562147 81.0698_477.3;83.0849_305.3;95.0194_371.8;95.0856_538.4;97.1006_227.6;111.0445_327.5;197.0781_610.5;303.1477_349.7;357.1802_610.5 9 30 1863 1863_CNP0433153 0.6187116669793146 0.3373489010296031 InChI=1S/C23H26O6/c1-12(2)6-9-19(29-20(27)10-14(5)13(3)4)15-11-18(26)21-16(24)7-8-17(25)22(21)23(15)28/h6-8,11,19,24-25H,9-10H2,1-5H3 808.0;348.0;1572.0;1103.0;1203.0;808.0;1572.0;960.0 2 81.0698:[C]([C]=C([C])[C])[C];83.0849:C([C])([C])=C([C])[C];95.0194:[c][c]c([c][C]=O)[O];95.0856:C([C])([C])=C([C])[C][C];97.1006:C([C])([C])=C([C])[C][C];111.0445:[C]([C])=C([C])[C]C(=O)[O];303.1477:[C]([C]=C([C])[C])[C](C(=[C][C]=O)C([c])=O)OC([C]C([C])=C([C])[C])=O;357.1802:[c]1[c]c([c]c(c1[O])C([C][C]([C][C]=C([C])[C])OC([C]C([C])=C([C])[C])=O)=O)[O] 398.172938552 CNP0163639 C23H26O6 81.0698:[C6H10-H]+;83.0849:[C6H11]+;95.0194:[C5H3O2]+;95.0856:[C7H11]+;97.1006:[C7H11+H]+H+;111.0445:[C6H8O2-H]+;303.1477:[C18H22O4]+H+;357.1802:[C21H25O5]+ UHFFFAOYSA OHRCEQTZXISPOL 179.72497523130107 81.0698_477.3;83.0849_305.3;95.0194_371.8;95.0856_538.4;97.1006_227.6;111.0445_327.5;303.1477_349.7;357.1802_610.5 8 30 1863 1863_CNP0163639 0.6300546641232501 0.3349574645169985 InChI=1S/C23H26O6/c1-12(2)5-7-14-16(25)11-17-19(20(14)26)21(27)18-13(9-10-23(3,4)28)6-8-15(24)22(18)29-17/h5-6,8,11,24-26,28H,7,9-10H2,1-4H3 1224.0;1324.0;1932.0;1772.0;1584.0;1784.0;1836.0;2448.0;1144.0 2 81.0698:[C]([C]=C([C])[C])[c];83.0849:[C]([C]=C([C])[C])[c];95.0194:c([C])(c([c])[O])[c][O];95.0856:[C]([C][c][c])[C]([C])[C];97.1006:[C]([C][c][c])[C]([C])[C];111.0445:[C]([C])c(c([c])[O])[c][O];197.0781:[C]([C][c]c(c=O)c([c][O])o)C([C])([C])[O];303.1477:[C]([C]=C([C])[C])c([c][O])c([c]c([c]c([c])[C][C]C([C])([C])[O])=O)[O];357.1802:[C]([C]=[C][C])c1c([c]c([c]c1[O])oc2c([c][c]c([C][C]C([C])([C])[O])[c]2)[O])[O] 398.172938552 CNP0295982 C23H26O6 81.0698:[C6H9]+;83.0849:[C6H9+H]+H+;95.0194:[C5H5O2-2H]+;95.0856:[C7H10]+H+;97.1006:[C7H10+2H]+H+;111.0445:[C6H6O2]+H+;197.0781:[C10H12O4]+H+;303.1477:[C18H23O4]+;357.1802:[C21H23O5+H]+H+ UHFFFAOYSA ZPJQIAIELUCBCV 178.45092078297375 81.0698_477.3;83.0849_305.3;95.0194_371.8;95.0856_538.4;97.1006_227.6;111.0445_327.5;197.0781_610.5;303.1477_349.7;357.1802_610.5 9 30 1863 1863_CNP0295982 0.6198195909827704 0.3342914753801496 InChI=1S/C22H26N2O3S/c1-28-12-11-18(15-25)23-21(26)20(13-16-7-3-2-4-8-16)24-14-17-9-5-6-10-19(17)22(24)27/h2-10,18,20,25H,11-15H2,1H3,(H,23,26) 1772.0;1572.0;796.0;1729.0;1201.0;1529.0;1058.0;1672.0 2 81.0698:[c]([c])c([c][c])[C];89.0581:[C]([C][O])N=[C][O];183.0596:[c]1[c][c]c2[C]N([C][C][c][c])C(c2[c]1)=O;197.0781:[c]1[c][c]c2[C]N([C][C][c][c][c])C(c2[c]1)=O;225.073:[c]([c])[c][C][C]C(=N[C]([C][C]S[C])[C][O])[O];225.1086:[c]1[c][c][c]c([c]1)[C][C][N]C(c2[c][c][c][c][c]2)=O;227.0891:[c]([c])[c][C][C]C(=N[C]([C][C]S[C])[C][O])[O];253.1388:[c]1[c][c][c]c([c]1)[C][C](C(=[N])[O])[N][C]c2[c][c][c][c][c]2 398.166413692 CNP0336199 C22H26N2O3S 81.0698:[C6H6+2H]+H+;89.0581:[C3H5NO2+H]+H+;183.0596:[C12H10NO-H]+;197.0781:[C13H11NO]+;225.073:[C11H17NO2S-2H]+;225.1086:[C15H12NO+2H]+H+;227.0891:[C11H17NO2S]+;253.1388:[C16H15N2O+H]+H+ UHFFFAOYSA FTJOPIZROIZAGB 178.096110434521 81.0698_477.3;89.0581_333.0;183.0596_272.0;197.0781_610.5;225.073_288.6;225.1086_482.9;227.0891_943.5;253.1388_249.8 8 30 1863 1863_CNP0336199 0.6174572924296206 0.3274413376750942 InChI=1S/C23H26O6/c1-12(2)5-6-14-16(25)11-18-20(21(14)26)22(27)19-13(9-10-23(3,4)28)15(24)7-8-17(19)29-18/h5,7-8,11,24-26,28H,6,9-10H2,1-4H3 1224.0;1324.0;1932.0;1772.0;1784.0;1772.0;2448.0;1144.0 2 81.0698:[C]([C]=C([C])[C])[c];83.0849:[C]([C]=C([C])[C])[c];95.0194:c([C])(c([c])[O])[c][O];95.0856:[C]([C]=C([C])[C])[c][c];111.0445:[C]([C][c][c][O])[C]([C])[O];197.0781:[C]([C]c([c][O])c([c]o)c=O)C([C])([C])[O];303.1477:[C]([C]=C([C])[C])[c]c([c]c([c]c([C][C]C([C])([C])[O])c([c])[O])=O)[O];357.1802:[C]([C]=[C][C])c1c([c]c([c]c1[O])oc2[c][c]c(c([C][C]C([C])([C])[O])[c]2)[O])[O] 398.172938552 CNP0125981 C23H26O6 81.0698:[C6H9]+;83.0849:[C6H9+H]+H+;95.0194:[C5H5O2-2H]+;95.0856:[C7H8+2H]+H+;111.0445:[C6H9O2-2H]+;197.0781:[C10H12O4]+H+;303.1477:[C18H23O4]+;357.1802:[C21H23O5+H]+H+ UHFFFAOYSA XOGADRPXOSJXPO 174.4466518899264 81.0698_477.3;83.0849_305.3;95.0194_371.8;95.0856_538.4;111.0445_327.5;197.0781_610.5;303.1477_349.7;357.1802_610.5 8 30 1863 1863_CNP0125981 0.6155354822169576 0.3187180400590327 InChI=1S/C23H26O6/c1-6-12(3)23(26)28-11-16-19-13(4)10-27-22(19)21(29-18(25)7-2)15-8-9-17(24)14(5)20(15)16/h6,8-10,14,17,24H,7,11H2,1-5H3 2120.0;2036.0;460.0;1572.0;1784.0;1060.0;2415.0 2 81.0698:[C]=[C][c][c][C][C];95.0194:[C]([C])C(=O)O[C][c];101.0594:[C]([C])=C([C])C(=O)[O];111.0445:C([C])(=[C])C(=O)O[C][c];183.0596:[C]([C])C(=O)Oc([c][C]=[C][C][O])[c]o;303.1477:[C]([C])=C([C])C(=O)O[C][c]c1[C]([C])[C][C]=[C]c1[c]OC([C][C])=O;357.1802:[C]([C])=C([C])C(=O)O[C]c1c2c([C])[c]oc2c(c([C])c1[C][C])OC([C][C])=O 398.172938552 CNP0122367 C23H26O6 81.0698:[C6H6+2H]+H+;95.0194:[C5H5O2-2H]+;101.0594:[C5H7O2+H]+H+;111.0445:[C6H6O2]+H+;183.0596:[C9H9O4+H]+H+;303.1477:[C18H20O4+2H]+H+;357.1802:[C21H23O5+H]+H+ UHFFFAOYSA IBWALLJACIGVDI 169.7992543641098 81.0698_477.3;95.0194_371.8;101.0594_344.1;111.0445_327.5;183.0596_272.0;303.1477_349.7;357.1802_610.5 7 30 1863 1863_CNP0122367 0.6106355126890601 0.2935820708933805 InChI=1S/C23H26O6/c1-22(2,27)10-8-14-19-13(9-11-23(3,4)29-19)18(26)16-17(25)12-6-5-7-15(24)20(12)28-21(14)16/h5-7,24,26-27H,8-11H2,1-4H3 1584.0;1684.0;1920.0;1944.0;2144.0;1920.0;2020.0;1144.0 2 81.0698:[C]([C][c])[C]([C])[C];83.0849:[C]([C][c])[C]([C])[C];95.0194:[c]([C])c([c]c=O)[O];95.0856:[C]([C][c][c])[C]([C])[C];97.1006:[C]([C][c][c])[C]([C])[C];111.0445:[C][C][c]c([c]c=O)[O];303.1477:[c]1[c][c]c(c([c]1)o[c]c([C][C]C([C])([C])[O])[c]OC([C])([C])[C])[O];357.1802:[c]1[c][c]c(c([c]1)oc2c([C][C][C]([C])[O])c3c([C][C]C([C])([C])O3)c([c]2)[O])[O] 398.172938552 CNP0147392 C23H26O6 81.0698:[C6H9]+;83.0849:[C6H9+H]+H+;95.0194:[C5H3O2]+;95.0856:[C7H10]+H+;97.1006:[C7H10+2H]+H+;111.0445:[C6H5O2+H]+H+;303.1477:[C18H23O4]+;357.1802:[C21H23O5+H]+H+ UHFFFAOYSA DBKLPARCLDNAEQ 156.40789182543307 81.0698_477.3;83.0849_305.3;95.0194_371.8;95.0856_538.4;97.1006_227.6;111.0445_327.5;303.1477_349.7;357.1802_610.5 8 30 1863 1863_CNP0147392 0.5957160104747077 0.2853468074978375 InChI=1S/C20H30O6S/c1-12-5-6-16-19(2,3)17(21)7-9-20(16,4)14(12)11-15(27(23,24)25)13-8-10-26-18(13)22/h8,14-17,21H,1,5-7,9-11H2,2-4H3,(H,23,24,25) 1044.0;1056.0;720.0;620.0;1492.0;1072.0;1044.0;896.0 2 81.0698:[C][C]C(=[C])[C][C];83.0849:[C][C][C][C]([C])[C];95.0194:[C]1[C]=C([C])C(=O)O1;111.0445:[C]1[C]=C([C][C])C(=O)O1;111.1161:[C]([C][C]=[C])[C][C]([C])[C];121.1011:[C]1[C]C(=[C])[C]([C])[C]([C])[C]1;170.9778:[C]1[C]=C([C]([C])[S](=O)=O)C(=O)O1;357.1802:[C]1[C]C(=[C])[C]([C][C]([C][C]=O)S([O])(=O)=O)C2([C])[C][C][C](C([C])([C])[C]12)[O] 398.1763096799999 CNP0075834 C20H30O6S 81.0698:[C6H9]+;83.0849:[C6H10]+H+;95.0194:[C5H4O2-H]+;111.0445:[C6H6O2]+H+;111.1161:[C8H13+H]+H+;121.1011:[C9H13]+;170.9778:[C6H5O4S-2H]+;357.1802:[C18H27O5S+H]+H+ UHFFFAOYSA GBUOICISJGZDNG 152.02049792769117 81.0698_477.3;83.0849_305.3;95.0194_371.8;111.0445_327.5;111.1161_283.1;121.1011_449.6;170.9778_222.0;357.1802_610.5 8 30 1863 1863_CNP0075834 0.6412948927215527 0.2746034622755275 InChI=1S/C20H30O6S/c1-18(9-10-25-27(22,23)24)8-5-14-13(12-18)11-15-16-19(14,2)6-4-7-20(16,3)17(21)26-15/h11,14-16H,4-10,12H2,1-3H3,(H,22,23,24) 1244.0;1044.0;1492.0;1256.0;1056.0;1504.0;1392.0;1392.0;1044.0;1156.0 2 81.0698:[C]([C])C([C])([C])[C];83.0849:[C]([C])C([C])([C])[C];95.0194:[C](=[C][C]O[C]=O)[C];95.0856:[C]([C])C([C])([C][C])[C];97.1006:[C]([C])C([C])([C][C])[C];101.0594:[C]([C])[C]([C])C(=O)[O];111.0445:[C]1[C]OC(C1([C])[C])=O;111.1161:[C]([C][C])[C]([C])[C][C][C];121.1011:[C]1[C][C]C(=[C])[C]C1([C])[C];357.1802:[C]1[C][C][C]([C])[C]2[C]([C]=C3[C][C]([C][C][C]3C12[C])[C][C]OS([O])(=O)=O)[O] 398.17630968 CNP0198693 C20H30O6S 81.0698:[C6H11-2H]+;83.0849:[C6H11]+;95.0194:[C5H4O2-H]+;95.0856:[C7H13-2H]+;97.1006:[C7H13]+;101.0594:[C5H7O2+H]+H+;111.0445:[C6H7O2]+;111.1161:[C8H14]+H+;121.1011:[C9H13]+;357.1802:[C18H27O5S+H]+H+ UHFFFAOYSA ZRFMKYKOLFQQPF 146.29690597856097 81.0698_477.3;83.0849_305.3;95.0194_371.8;95.0856_538.4;97.1006_227.6;101.0594_344.1;111.0445_327.5;111.1161_283.1;121.1011_449.6;357.1802_610.5 10 30 1863 1863_CNP0198693 0.6624983383779537 0.2653431944270599 InChI=1S/C20H30O6S/c1-18(11-12-26-27(23,24)25)10-7-15-14(13-18)5-6-16-19(15,2)8-4-9-20(16,3)17(21)22/h5-6,13,15-16H,4,7-12H2,1-3H3,(H,21,22)(H,23,24,25) 1256.0;1056.0;1144.0;1320.0;696.0;1392.0;1244.0;1056.0;1218.0 2 81.0698:[C]([C])[C]([C])[C][C];83.0849:[C]([C])[C]([C])[C][C];95.0856:[C]1[C][C][C]=[C][C]1[C];97.1006:[C]([C])C([C])([C][C])[C];101.0594:[C]([C])[C]([C])C(=O)[O];111.0445:[C](=[C])[C][C]([C])C(=O)[O];111.1161:[C]1[C][C][C]([C])[C][C]1[C];121.1011:[C]1[C][C][C]=[C]C1([C])[C][C];357.1802:[C]1[C][C]C([C])([C]C1([C])[C]2[C][C]C([C])([C][C]OS([O])=O)[C]=[C]2)C(=O)[O] 398.1763096799999 CNP0234693 C20H30O6S 81.0698:[C6H11-2H]+;83.0849:[C6H11]+;95.0856:[C7H9+H]+H+;97.1006:[C7H12]+H+;101.0594:[C5H8O2]+H+;111.0445:[C6H7O2]+;111.1161:[C8H12+2H]+H+;121.1011:[C9H13]+;357.1802:[C18H28O5S]+H+ UHFFFAOYSA XQLPUWHKBGVFNW 141.36343382370427 81.0698_477.3;83.0849_305.3;95.0856_538.4;97.1006_227.6;101.0594_344.1;111.0445_327.5;111.1161_283.1;121.1011_449.6;357.1802_610.5 9 30 1863 1863_CNP0234693 0.6827043940379074 0.0926711855809353 InChI=1S/C19H28ClN3O2S/c20-17-3-5-19(6-4-17)26(24,25)21-12-18-11-15-7-10-23(18)14-16(15)13-22-8-1-2-9-22/h3-6,15-16,18,21H,1-2,7-14H2/p+1 1672.0;1629.0 2 116.9851:c([c])([c])S([N+])(=O)=O;227.0891:[C]1[C][C]2[C][C]([C][N+]S([c][c])(=O)=O)N1[C][C]2 398.16635226809 CNP0030623 C19H29ClN3O2S+ 116.9851:[C3H4NO2S-H]+;227.0891:[C10H16N2O2S-H]+ UHFFFAOYSA GOEFWMJPMAJBFU 49.37121918096116 116.9851_305.3;227.0891_943.5 2 30 1863 1863_CNP0030623 0.4795701633015192 1.0 InChI=1S/C20H30O6/c1-12-10-14(24-11-21)17-18(3,4)15(25-13(2)22)6-8-19(17,5)20(12)9-7-16(23)26-20/h11-12,14-15,17H,6-10H2,1-5H3 796.0;1156.0;1156.0;1056.0;1156.0;1392.0;1144.0;1056.0;1244.0;1056.0;1144.0;460.0;796.0;360.0;460.0;1492.0;1604.0;460.0;1056.0;460.0;808.0;448.0 2 57.0703:[C]([C])([C])[C];71.0844:[C]([C])[C]([C])[C];83.0856:[C][C][C][C]([C])[C];85.1005:[C][C][C][C]([C])[C];95.018:[C]1[C]C(=O)O[C]1[C];99.0446:[C]([C])[C][C]O[C]=O;124.0492:C([C])(=O)O[C]([C])[C]([C])[C];139.0754:[C]1[C]C(=O)O[C]1[C]([C])[C][C];197.0764:[C]1[C]C(=O)O[C]1[C]([C])[C][C]([C])O[C]=O;208.0599:[C]1[C]C(=O)OC12[C][C][C]([C][C]2[C])O[C]=O;209.1205:[C]1[C]C(=O)OC12[C]([C])[C][C]([C]C2([C])[C])[O];223.1305:[C]([C])C1([C])[C][C]([C][C]([C])C21[C][C]C(=O)O2)[O];227.1291:[C]1[C][C](C([C])([C])[C]([C]O[C]=O)[C]1[C])O[C]=O;309.205:[C]1[C][C]C([C])([C])[C]2[C]([C][C]([C])C3([C][C]C(=O)O3)C12[C])O[C]=O;321.2108:[C]1[C][C](C([C])([C])[C]2[C][C][C]([C])C3([C][C]C(=O)O3)C12[C])OC([C])=O;322.2118:[C]1[C][C](C([C])([C])[C]2[C][C][C]([C])C3([C][C]C(=O)O3)C12[C])OC([C])=O;327.2227:[C]([C])C1([C]([C])[C][C]([C](C([C])([C])[C]OC([C])=O)C1([C])[C])O[C]=O)[O];336.1857:[C]1[C][C](C([C])([C])[C]2[C]([C][C]([C])C3([C][C]C(=O)O3)C12[C])[O])OC([C])=O;339.2202:[C]1[C][C](C([C])([C])[C]2[C]([C][C]([C])C3([C][C]C(=O)O3)C12[C])[O])OC([C])=O;340.2239:[C]1[C][C](C([C])([C])[C]2[C]([C][C]([C])C([C][C])(C12[C])[O])O[C]=O)OC([C])=O;353.1952:[C]1[C][C](C([C])([C])[C]2[C]([C][C]C3([C][C]C(=O)O3)C12[C])O[C]=O)OC([C])=O;354.1964:[C]1[C]C(=O)OC12[C]([C])[C][C]([C](C([C])([C])[C]OC([C])=O)C2([C])[C])O[C]=O 366.20423868 CNP0155554 C20H30O6 57.0703:[C4H7+H]+H+;71.0844:[C5H9+H]+H+;83.0856:[C6H11]+;85.1005:[C6H11+H]+H+;95.018:[C5H5O2-2H]+;99.0446:[C5H8O2-H]+;124.0492:[C7H9O2-H]+;139.0754:[C8H10O2]+H+;197.0764:[C10H13O4]+;208.0599:[C11H13O4-H]+;209.1205:[C12H17O3]+;223.1305:[C13H19O3]+;227.1291:[C12H17O4+H]+H+;309.205:[C18H27O4+H]+H+;321.2108:[C19H28O4]+H+;322.2118:[C19H28O4+H]+H+;327.2227:[C18H28O5+2H]+H+;336.1857:[C19H29O5-H]+;339.2202:[C19H29O5+H]+H+;340.2239:[C19H30O5+H]+H+;353.1952:[C19H27O6+H]+H+;354.1964:[C19H28O6+H]+H+ UHFFFAOYSA CUTBIBOIOVRFHC 539.2879640957104 57.0703_19.0;71.0844_11.2;83.0856_11.2;85.1005_17.5;95.018_22.2;99.0446_11.0;124.0492_9.7;139.0754_11.5;197.0764_17.8;208.0599_11.7;209.1205_10.7;223.1305_12.2;227.1291_12.4;309.205_9.7;321.2108_292.4;322.2118_65.8;327.2227_12.9;336.1857_41.4;339.2202_999.0;340.2239_175.4;353.1952_11.2;354.1964_177.9 22 71 1480 1480_CNP0155554 1.0 0.9503745930452328 InChI=1S/C20H30O6/c1-2-3-6-9-15(21)12-13-18-16(17(22)14-20(25)26-18)10-7-4-5-8-11-19(23)24/h3-4,6-7,12-13,15-18,21-22H,2,5,8-11,14H2,1H3,(H,23,24) 796.0;448.0;448.0;796.0;1072.0;1244.0;972.0;1172.0;712.0;908.0;808.0;1156.0;796.0;1244.0;796.0;896.0;696.0;808.0;696.0;448.0;448.0;348.0;448.0;696.0;708.0;808.0;448.0 2 57.0703:[C]([C])[C]=[C];71.0844:[C]([C])[C]=[C][C];83.0856:[C]([C]=[C][C])[C][C];93.0697:[C]([C])[C]=[C][C][C][C];95.018:[C](=[C])[C]OC([C])=O;95.0853:[C]([C])[C]=[C][C][C][C];97.1009:[C]([C])[C]=[C][C][C][C];99.0446:[C]([C])[C][C]C(=O)[O];105.0695:[C]([C])[C]=[C][C][C][C]=[C];109.101:[C]([C])[C]=[C][C][C][C]=[C];124.0492:[C](=[C])[C][C]([C]=[C][C][O])[O];139.0754:[C]([C]=[C][C][C])[C][C]C(=O)[O];151.042:[C](=[C])[C][C]([C]=[C][C]O[C]=O)[O];197.0764:[C](=[C][C]([C])[O])[C]1[C]([C])[C]([C]C(=O)O1)[O];208.0599:[C](=[C])[C][C]([C]=[C][C]1[C][C]([C]C(=O)O1)[O])[O];209.1205:[C]([C]=[C][C][C]1[C]([C]C(=O)O[C]1[C]=[C])[O])[C];223.1305:[C]([C])[C]=[C][C][C][C]=[C][C]1[C][C]([C]C(=O)O1)[O];227.1291:[C]([C])[C]=[C][C][C]([C]=[C][C]OC([C][C][O])=O)[O];243.1294:[C]([C]=[C][C][C]1[C]([C]C(=O)O[C]1)[O])[C][C]C(=O)[O];309.205:[C]([C])[C]=[C][C][C]([C]=[C][C]1[C]([C][C]=[C][C][C])[C]([C]C(=O)O1)[O])[O];321.2108:[C]([C])[C]=[C][C][C]([C]=[C][C]1[C]([C][C]=[C][C][C][C])[C]([C]C(=O)O1)[O])[O];322.2118:[C]([C])[C]=[C][C][C]([C]=[C][C]1[C]([C][C]=[C][C][C][C])[C]([C]C(=O)O1)[O])[O];336.1857:[C]([C])[C]=[C][C][C]([C]=[C][C]([C][C][C]=[C][C][C][C]C(=O)[O])OC([C])=O)[O];339.2202:[C]([C])[C]=[C][C][C]([C]=[C][C]([C]([C][C]=[C][C][C][C]C(=O)[O])[C]([C])[O])[O])[O];340.2239:[C]([C])[C]=[C][C][C]([C]=[C][C]([C]([C][C]=[C][C][C][C]C(=O)[O])[C]([C])[O])[O])[O];353.1952:[C]([C])=[C][C][C]([C]=[C][C]1[C]([C][C]=[C][C][C][C]C(=O)[O])[C]([C]C(=O)O1)[O])[O];354.1964:[C]([C])[C]=[C][C][C]([C]=[C][C]([C]([C][C]=[C][C][C][C]C(=O)[O])[C][O])O[C]=O)[O] 366.20423868 CNP0350213 C20H30O6 57.0703:[C4H7+H]+H+;71.0844:[C5H9+H]+H+;83.0856:[C6H9+H]+H+;93.0697:[C7H10-H]+;95.018:[C5H5O2-2H]+;95.0853:[C7H10]+H+;97.1009:[C7H10+2H]+H+;99.0446:[C5H8O2-H]+;105.0695:[C8H11-2H]+;109.101:[C8H11+H]+H+;124.0492:[C7H9O2-H]+;139.0754:[C8H12O2-H]+;151.042:[C8H9O3-2H]+;197.0764:[C10H14O4-H]+;208.0599:[C11H14O4-2H]+;209.1205:[C12H16O3]+H+;223.1305:[C13H17O3+H]+H+;227.1291:[C12H18O4]+H+;243.1294:[C12H17O5+H]+H+;309.205:[C18H27O4+H]+H+;321.2108:[C19H28O4]+H+;322.2118:[C19H28O4+H]+H+;336.1857:[C19H28O5]+;339.2202:[C19H30O5]+H+;340.2239:[C19H30O5+H]+H+;353.1952:[C19H27O6+H]+H+;354.1964:[C19H28O6+H]+H+ UHFFFAOYSA OAHMLWQISGEXBB 512.5255794116529 57.0703_19.0;71.0844_11.2;83.0856_11.2;93.0697_11.5;95.018_22.2;95.0853_24.4;97.1009_10.5;99.0446_11.0;105.0695_11.2;109.101_21.0;124.0492_9.7;139.0754_11.5;151.042_14.9;197.0764_17.8;208.0599_11.7;209.1205_10.7;223.1305_12.2;227.1291_12.4;243.1294_10.5;309.205_9.7;321.2108_292.4;322.2118_65.8;336.1857_41.4;339.2202_999.0;340.2239_175.4;353.1952_11.2;354.1964_177.9 27 71 1480 1480_CNP0350213 0.9787717705589656 0.9473386379028031 InChI=1S/C20H30O6/c1-19-9-4-10-20(2,18(23)24)15(19)8-7-14(21)13(19)6-5-12-11-16(25-3)26-17(12)22/h12-13,15-16H,4-11H2,1-3H3,(H,23,24) 796.0;1144.0;1244.0;1392.0;1592.0;908.0;1492.0;1392.0;796.0;1044.0;1056.0;1044.0;1156.0;796.0;696.0;348.0;1492.0;908.0;348.0;448.0;1592.0;460.0;696.0;796.0;448.0 2 57.0703:[C][C][C][C];71.0844:[C][C][C][C][C];83.0856:[C]([C][C])[C]([C])[C];85.1005:[C]([C][C])[C]([C])[C];95.018:[C]1([C])[C][C]OC1=O;95.0853:[C]([C][C])[C]([C])[C][C];97.1009:[C]([C][C])[C]([C])[C][C];99.0446:[C]([C])[C]([C])C(=O)[O];109.101:[C]1[C][C][C]([C])[C][C]1[C];124.0492:[C]([C][C]1[C][C]OC1=O)[C];139.0754:[C]1[C][C]C([C])([C][C]1)C(=O)[O];151.042:[C]([C][C]1[C][C]OC1=O)[C][C]=O;197.0764:[C]([C][C]1[C][C](O[C])OC1=O)[C]C([C])=O;209.1205:[C]1[C]C([C][C]2[C][C][C]C([C])([C]12)C(=O)[O])=O;223.1305:[C]1[C]C([C]C2([C])[C][C][C]C([C])([C]12)C(=O)[O])=O;227.1291:[C]([C][C]C(=O)O[C]([C])O[C])[C](C([C])=O)[C][C];309.205:[C]([C][C]1[C][C]([O])OC1=O)[C]2C([C][C][C]3C2([C])[C][C][C][C]3[C])=O;321.2108:[C]([C][C]1[C][C](O[C])OC1=O)[C]2C([C][C][C]3C2([C])[C][C][C][C]3[C])=O;322.2118:[C]([C][C]1[C][C](O[C])OC1=O)[C]2C([C][C][C]3C2([C])[C][C][C][C]3[C])=O;327.2227:[C]([C][C]1[C][C](O[C])OC1=O)[C]C([C])([C])[C]([C][C])C([C])([C])C(=O)[O];336.1857:[C]([C][C]1[C][C]OC1=O)[C]2C([C][C][C]3C2([C])[C][C][C]C3([C])C(=O)[O])=O;339.2202:[C]([C][C]1[C][C](O[C])OC1=O)[C]C2([C])[C][C][C]C([C])([C]2[C][C])C(=O)[O];340.2239:[C]([C][C]1[C][C](O[C])OC1=O)[C]C2([C])[C][C][C]C([C])([C]2[C][C])C(=O)[O];353.1952:[C]([C][C]1[C][C](O[C])OC1=O)[C]2C([C][C][C]3[C]2[C][C][C]C3([C])C(=O)[O])=O;354.1964:[C]([C][C]1[C][C](O[C])OC1=O)[C]([C]=O)C2([C])[C][C][C]C([C])([C]2[C])C(=O)[O] 366.20423868 CNP0104008 C20H30O6 57.0703:[C4H7+H]+H+;71.0844:[C5H8+2H]+H+;83.0856:[C6H10]+H+;85.1005:[C6H10+2H]+H+;95.018:[C5H5O2-2H]+;95.0853:[C7H12-H]+;97.1009:[C7H12]+H+;99.0446:[C5H8O2-H]+;109.101:[C8H12]+H+;124.0492:[C7H8O2]+;139.0754:[C8H11O2]+;151.042:[C8H8O3-H]+;197.0764:[C10H14O4-H]+;209.1205:[C12H16O3]+H+;223.1305:[C13H19O3]+;227.1291:[C12H17O4+H]+H+;309.205:[C18H26O4+2H]+H+;321.2108:[C19H28O4]+H+;322.2118:[C19H28O4+H]+H+;327.2227:[C18H28O5+2H]+H+;336.1857:[C19H26O5+H]+H+;339.2202:[C19H30O5]+H+;340.2239:[C19H30O5+H]+H+;353.1952:[C19H27O6+H]+H+;354.1964:[C19H28O6+H]+H+ UHFFFAOYSA CYEDQJFHAOSLCB 510.8883253438061 57.0703_19.0;71.0844_11.2;83.0856_11.2;85.1005_17.5;95.018_22.2;95.0853_24.4;97.1009_10.5;99.0446_11.0;109.101_21.0;124.0492_9.7;139.0754_11.5;151.042_14.9;197.0764_17.8;209.1205_10.7;223.1305_12.2;227.1291_12.4;309.205_9.7;321.2108_292.4;322.2118_65.8;327.2227_12.9;336.1857_41.4;339.2202_999.0;340.2239_175.4;353.1952_11.2;354.1964_177.9 25 71 1480 1480_CNP0104008 0.9706272937892482 0.9450505528317208 InChI=1S/C20H30O6/c1-15(2)6-4-7-16(3)12(15)5-8-17-9-18(24,11-21)19(25,10-17)13(22)14(23)20(16,17)26/h11-13,22,24-26H,4-10H2,1-3H3 796.0;696.0;696.0;796.0;696.0;1492.0;1044.0;1392.0;1044.0;1492.0;1044.0;1392.0;1492.0;1592.0;1492.0;1492.0;1592.0;1592.0;696.0;808.0;908.0;1592.0;448.0;448.0;796.0;448.0 2 57.0703:[C]([C])([C])[C];71.0844:[C]([C])[C]([C])[C];83.0856:[C]([C][C])[C]([C])[C];85.1005:[C]([C][C])[C]([C])[C];95.0853:[C]([C])[C]([C])[C][C][C];97.1009:[C]([C])C([C])([C])[C][C];99.0446:[C]([C])([C])[C]([C]=O)[O];109.101:[C]1[C][C][C]([C])[C][C]1[C];177.1518:[C]1[C][C][C]([C])[C]([C][C][C][C])C1([C])[C];185.0486:C1([C](C2([C][C]([C][C]2[O])[C]1[O])[O])[O])=O;189.044:C([C]([C](C([C])([C]=O)[O])[O])[O])([C][O])=O;197.0764:[C]([C][C])[C]1[C]C([C]=O)(C([C]1)([C][O])[O])[O];208.0599:[C]1[C][C][C]([C])C2(C([C]([C]([C][C]12)[O])[O])=O)[O];209.1205:[C]([C][C][C]([C])[C])[C]1[C]C([C]=O)([C]([C]1)[O])[O];223.1305:[C]([C][C]C([C])([C])[C])[C]1[C]C([C]=O)([C]([C]1)[O])[O];227.1291:[C]1[C][C]C([C])([C])C2(C([C]([C]([C][C]12)[O])[O])=O)[O];239.0431:C1([C](C2([C][C]([C]C2([C]=O)[O])C1([C][C])[O])[O])[O])=O;309.205:[C]1[C][C]C2([C])[C]([C][C]C3([C])[C][C]([C](C(C23[O])=O)[O])[O])C1([C])[C];321.2108:[C]1[C][C]C2([C])[C]([C][C]C34[C][C](C([C]3)([C]C(C24[O])=O)[O])[O])C1([C])[C];322.2118:[C]1[C][C]C2([C])[C]([C][C]C34[C][C](C([C]3)([C]C(C24[O])=O)[O])[O])C1([C])[C];327.2227:[C]1[C][C](C([C])([C])[C])C([C])([C])[C](C12[C]C([C]=O)(C([C]2)([C][O])[O])[O])[O];336.1857:[C]1[C][C]C2([C])[C]([C][C]C34[C][C](C([C]3)([C](C(C24[O])=O)[O])[O])[O])C1([C])[C];339.2202:[C]1[C][C]C2([C])[C]([C][C]C34[C][C](C([C]3)([C](C(C24[O])=O)[O])[O])[O])C1([C])[C];340.2239:[C]1[C][C]C2([C])[C]([C][C]C3([C]C([C]=O)(C([C]3)([C][O])[O])[O])[C]2[O])C1([C])[C];353.1952:[C]1[C][C]C2([C])[C]([C][C]C34[C]C([C]=O)(C([C]3)([C](C(C24[O])=O)[O])[O])[O])[C]1[C];354.1964:[C]1[C][C](C([C])([C])[C])C([C])([C])C2(C([C](C3([C]C12[C]C3([C]=O)[O])[O])[O])=O)[O] 366.20423868 CNP0113330 C20H30O6 57.0703:[C4H8]+H+;71.0844:[C5H10]+H+;83.0856:[C6H12-H]+;85.1005:[C6H12]+H+;95.0853:[C7H12-H]+;97.1009:[C7H13]+;99.0446:[C5H6O2]+H+;109.101:[C8H13]+;177.1518:[C13H22-H]+;185.0486:[C8H9O5]+;189.044:[C7H8O6]+H+;197.0764:[C10H14O4-H]+;208.0599:[C11H14O4-2H]+;209.1205:[C12H18O3-H]+;223.1305:[C13H20O3-H]+;227.1291:[C12H16O4+2H]+H+;239.0431:[C11H13O6-2H]+;309.205:[C18H28O4]+H+;321.2108:[C19H27O4+H]+H+;322.2118:[C19H27O4+2H]+H+;327.2227:[C18H28O5+2H]+H+;336.1857:[C19H29O5-H]+;339.2202:[C19H29O5+H]+H+;340.2239:[C19H30O5+H]+H+;353.1952:[C19H27O6+H]+H+;354.1964:[C19H28O6+H]+H+ UHFFFAOYSA YRNWJHCNUMMHJM 509.6543886041444 57.0703_19.0;71.0844_11.2;83.0856_11.2;85.1005_17.5;95.0853_24.4;97.1009_10.5;99.0446_11.0;109.101_21.0;177.1518_9.7;185.0486_10.0;189.044_14.1;197.0764_17.8;208.0599_11.7;209.1205_10.7;223.1305_12.2;227.1291_12.4;239.0431_10.7;309.205_9.7;321.2108_292.4;322.2118_65.8;327.2227_12.9;336.1857_41.4;339.2202_999.0;340.2239_175.4;353.1952_11.2;354.1964_177.9 26 71 1480 1480_CNP0113330 0.9745721714565047 0.9350770919605794 InChI=1S/C20H30O6/c1-6-17-14(4)8-12(2)7-13(3)9-16(22)10-20(25,11-21)18(23)15(5)19(24)26-17/h8,13,15,17,21,25H,2,6-7,9-11H2,1,3-5H3 712.0;696.0;1072.0;696.0;1639.0;1244.0;1044.0;1244.0;960.0;1060.0;1044.0;1244.0;696.0;1044.0;1044.0;1256.0;808.0;1244.0;1256.0;1056.0;1451.0;808.0;1156.0;1044.0;1244.0;696.0;696.0;1060.0;696.0;1156.0;808.0;708.0;1508.0;448.0;696.0;796.0;448.0 2 57.0703:[C]([C])([C])[C];71.0844:[C]([C])[C][C][C];83.0856:[C](=[C])[C][C]([C])[C];85.1005:[C]([C])([C])[C][C][C];91.0545:C(=[C])([C][C])[C]=[C][C];93.0697:C(=[C])([C][C])[C]=[C][C];95.018:C([C])(=[C])[C]O[C]=O;95.0853:C(=[C])([C][C]([C])[C])[C];97.1009:C(=[C])([C][C]([C])[C])[C];99.0446:[C]([C])C(=O)O[C][C];105.0695:C(=[C])([C][C][C])[C]=[C][C];109.101:C(=[C])([C][C][C])[C]=[C][C];124.0492:[C](=[C])[C]=C([C])[C]O[C]=O;139.0754:C([C])(=[C])[C]([C])OC([C][C])=O;147.1144:C(=[C])([C][C]([C])[C])[C]=C([C])[C][C];149.1314:[C]([C])[C]C([C])=[C]C(=[C])[C][C][C];151.042:C([C])(=[C])[C]OC([C]([C])[C]=O)=O;152.0001:[C]([C])(C([C]([C][C]=O)[O])=O)[C]=O;171.0342:[C]([C]C([C][O])(C([C][C]=O)=O)[O])=O;177.1518:[C]([C])[C]C([C])=[C]C(=[C])[C][C]([C])[C][C];185.0486:[C]([C])(C(C([C][C]=O)([C][O])[O])=O)[C]=O;189.044:[C]([C]C([C][O])(C([C]C(=O)[O])=O)[O])=O;197.0764:[C](=[C])[C][C][C]C([C]C([C][O])([C]=O)[O])=O;208.0599:[C]([C])[C](C([C])=[C])OC([C]([C])C([C][O])=O)=O;209.1205:[C]([C])[C](C([C])=[C][C]=[C])OC([C]([C])[C]=O)=O;223.1305:[C]([C])[C](C([C])=[C]C(=[C])[C])OC([C]([C])[C]=O)=O;227.1291:C(=[C])([C][C]([C])[C]C([C]C([C][O])([C]=O)[O])=O)[C];243.1294:[C]([C])[C](C([C])=[C])OC([C]([C])C([C]([C][O])[O])=O)=O;309.205:C(=[C])([C][C]([C])[C]C([C]C([C][O])(C([C][C])=O)[O])=O)[C]=C([C])[C][C];321.2108:[C]([C])[C]C([C])=[C]C(=[C])[C][C]([C])[C]C([C]C([C][O])(C([C][C])=O)[O])=O;322.2118:[C]([C])[C]C([C])=[C]C(=[C])[C][C]([C])[C]C([C]C([C][O])(C([C][C])=O)[O])=O;327.2227:[C]([C])[C](C([C])=[C][C][C][C]([C])[C])OC([C]([C])C(C([C])([C][O])[O])=O)=O;336.1857:[C]([C])[C]1C([C])=[C]C(=[C])[C][C]([C])[C]C([C][C](C([C]([C])C(=O)O1)=O)[O])=O;339.2202:[C]([C])[C](C([C])=[C]C(=[C])[C][C]([C])[C])OC([C]([C])C(C([C])([C][O])[O])=O)=O;340.2239:[C]([C])[C](C([C])=[C]C(=[C])[C][C]([C])[C])OC([C]([C])C(C([C])([C][O])[O])=O)=O;353.1952:C1(=[C])[C][C]([C])[C]C([C]C([C][O])(C([C]([C])C(=O)O[C]([C])C([C])=[C]1)=O)[O])=O;354.1964:[C]([C])[C]1C([C])=[C][C][C][C]([C])[C]C([C]C([C][O])(C([C]([C])C(=O)O1)=O)[O])=O 366.20423868 CNP0435541 C20H30O6 57.0703:[C4H8]+H+;71.0844:[C5H9+H]+H+;83.0856:[C6H10]+H+;85.1005:[C6H10+2H]+H+;91.0545:[C7H9-2H]+;93.0697:[C7H9]+;95.018:[C5H5O2-2H]+;95.0853:[C7H11]+;97.1009:[C7H11+H]+H+;99.0446:[C5H7O2]+;105.0695:[C8H11-2H]+;109.101:[C8H12]+H+;124.0492:[C7H7O2]+H+;139.0754:[C8H11O2]+;147.1144:[C11H17-2H]+;149.1314:[C11H18-H]+;151.042:[C8H9O3-2H]+;152.0001:[C7H6O4-2H]+;171.0342:[C7H7O5]+;177.1518:[C13H20]+H+;185.0486:[C8H10O5-H]+;189.044:[C7H7O6+H]+H+;197.0764:[C10H13O4]+;208.0599:[C11H14O4-2H]+;209.1205:[C12H16O3]+H+;223.1305:[C13H18O3]+H+;227.1291:[C12H17O4+H]+H+;243.1294:[C12H18O5]+H+;309.205:[C18H27O4+H]+H+;321.2108:[C19H30O4-H]+;322.2118:[C19H30O4]+;327.2227:[C18H28O5+2H]+H+;336.1857:[C19H26O5+H]+H+;339.2202:[C19H30O5]+H+;340.2239:[C19H30O5+H]+H+;353.1952:[C19H27O6+H]+H+;354.1964:[C19H28O6+H]+H+ UHFFFAOYSA WUNLLCOJYRGHCJ 504.2758211959583 57.0703_19.0;71.0844_11.2;83.0856_11.2;85.1005_17.5;91.0545_9.7;93.0697_11.5;95.018_22.2;95.0853_24.4;97.1009_10.5;99.0446_11.0;105.0695_11.2;109.101_21.0;124.0492_9.7;139.0754_11.5;147.1144_10.2;149.1314_18.0;151.042_14.9;152.0001_12.4;171.0342_11.9;177.1518_9.7;185.0486_10.0;189.044_14.1;197.0764_17.8;208.0599_11.7;209.1205_10.7;223.1305_12.2;227.1291_12.4;243.1294_10.5;309.205_9.7;321.2108_292.4;322.2118_65.8;327.2227_12.9;336.1857_41.4;339.2202_999.0;340.2239_175.4;353.1952_11.2;354.1964_177.9 37 71 1480 1480_CNP0435541 0.9710278334875222 0.935073524498631 InChI=1S/C20H30O6/c1-17-5-3-6-18(2,16(24)25)13(17)4-7-19-9-11(8-12(22)14(17)19)20(26,10-21)15(19)23/h11-14,21-22,26H,3-10H2,1-2H3,(H,24,25) 796.0;1244.0;1244.0;1392.0;1592.0;796.0;1392.0;1244.0;1492.0;1492.0;1392.0;796.0;1244.0;348.0;448.0;1044.0;1392.0;1392.0;448.0;1044.0;696.0;796.0;1144.0;448.0 2 57.0703:[C]([C])[C][C];71.0844:[C][C][C][C][C];83.0856:[C]([C][C])[C]([C])[C];85.1005:[C]([C][C])[C]([C])[C];95.0853:[C]([C][C])[C]([C])[C][C];97.1009:[C]([C][C])[C]([C])[C][C];99.0446:[C]([C])[C]([C])C(=O)[O];109.101:[C]1[C][C][C]([C])[C][C]1[C];124.0492:[C]1[C][C]([C][C]([C]1)[C]=O)[O];139.0754:[C]1[C][C]C([C])([C][C]1)C(=O)[O];151.042:[C]12[C][C]([C][C]([C]1)C([C]2[O])=O)[O];197.0764:[C]12[C][C]([C]C([C])([C]1)C(C2([C][O])[O])=O)[O];209.1205:[C]1[C][C][C]([C])[C]C12[C][C]C([C][O])(C2=O)[O];223.1305:[C]1[C][C][C]([C])[C]2[C]([C][C]3[C]C12C([C]3[O])=O)[O];227.1291:[C]12[C][C]([C]([C]([C])[C])[C]([C]1)C(C2([C][O])[O])=O)[O];309.205:[C]1[C][C](C([C])([C])[C]2[C]([C][C]3[C]C12C(C3([C][O])[O])=O)[O])[C]([C])[C];321.2108:[C]1[C][C][C]([C])[C]2[C][C]C34[C][C]([C][C]([C]3C12[C])[O])C([C][O])(C4=O)[O];322.2118:[C]1[C][C][C]([C])[C]2[C][C]C34[C][C]([C][C]([C]3C12[C])[O])C([C][O])(C4=O)[O];327.2227:[C]1[C][C]C([C])([C]([C][C])C1([C])[C][C]([C][C]([C])[C]([C][O])[O])[O])C(=O)[O];336.1857:[C]1[C][C]C([C])([C]2[C][C]C34[C][C]([C][C]([C]3C12[C])[O])[C](C4=O)[O])C(=O)[O];339.2202:[C]1[C][C]C([C])([C]2[C][C][C]3[C][C]([C][C]([C]3C12[C])[O])[C]([C][O])[O])C(=O)[O];340.2239:[C]1[C][C]C([C])([C]2[C][C][C]3[C][C]([C][C]([C]3C12[C])[O])[C]([C][O])[O])C(=O)[O];353.1952:[C]1[C][C]C([C])([C]2[C][C]C34[C][C]([C][C]([C]3[C]12)[O])C([C][O])(C4=O)[O])C(=O)[O];354.1964:[C]1[C][C](C([C])([C])[C]2[C]([C][C]3[C]C12C(C3([C][O])[O])=O)[O])C([C])([C])C(=O)[O] 366.20423868 CNP0275079 C20H30O6 57.0703:[C4H6+2H]+H+;71.0844:[C5H8+2H]+H+;83.0856:[C6H10]+H+;85.1005:[C6H10+2H]+H+;95.0853:[C7H12-H]+;97.1009:[C7H12]+H+;99.0446:[C5H8O2-H]+;109.101:[C8H12]+H+;124.0492:[C7H8O2]+;139.0754:[C8H11O2]+;151.042:[C8H8O3-H]+;197.0764:[C10H14O4-H]+;209.1205:[C12H16O3]+H+;223.1305:[C13H16O3+2H]+H+;227.1291:[C12H17O4+H]+H+;309.205:[C18H26O4+2H]+H+;321.2108:[C19H28O4]+H+;322.2118:[C19H28O4+H]+H+;327.2227:[C18H30O5]+H+;336.1857:[C19H26O5+H]+H+;339.2202:[C19H30O5]+H+;340.2239:[C19H30O5+H]+H+;353.1952:[C19H27O6+H]+H+;354.1964:[C19H28O6+H]+H+ UHFFFAOYSA QDNKMJSMTIFSMN 504.2738973066672 57.0703_19.0;71.0844_11.2;83.0856_11.2;85.1005_17.5;95.0853_24.4;97.1009_10.5;99.0446_11.0;109.101_21.0;124.0492_9.7;139.0754_11.5;151.042_14.9;197.0764_17.8;209.1205_10.7;223.1305_12.2;227.1291_12.4;309.205_9.7;321.2108_292.4;322.2118_65.8;327.2227_12.9;336.1857_41.4;339.2202_999.0;340.2239_175.4;353.1952_11.2;354.1964_177.9 24 71 1480 1480_CNP0275079 0.9700020867415746 0.9287784326828596 InChI=1S/C20H30O6/c1-16(15(23)24)6-3-7-17(2)13(16)5-8-18-10-12(4-9-20(17,18)26)19(25,11-21)14(18)22/h12-13,21,25-26H,3-11H2,1-2H3,(H,23,24) 796.0;1244.0;1244.0;1392.0;1592.0;796.0;1244.0;1492.0;1492.0;1392.0;796.0;896.0;348.0;448.0;1044.0;1392.0;448.0;1044.0;696.0;796.0;1144.0;448.0 2 57.0703:[C]([C])[C][C];71.0844:[C]([C][C])[C][C];83.0856:[C][C][C][C]([C])[C];85.1005:[C][C][C][C]([C])[C];95.0853:[C]([C])[C]([C])[C][C][C];97.1009:[C]([C])[C]([C])[C][C][C];99.0446:[C]([C])[C]([C])C(=O)[O];109.101:[C]1[C][C][C]([C])[C][C]1[C];139.0754:[C]1[C][C][C]([C])[C][C]1C(=O)[O];151.042:[C]1[C][C]2[C][C](C([C]2[O])=O)[C]1[O];197.0764:[C]1[C][C]2[C]C([C])(C(C2([C][O])[O])=O)[C]1[O];223.1305:[C]1[C][C][C]([C])C2([C][C][C]3[C]C12C([C]3[O])=O)[O];227.1291:[C]1[C][C]2[C][C](C(C2([C][O])[O])=O)C1([C]([C])[C])[O];309.205:[C]1[C][C][C]2[C]([C][C]C34[C][C]([C][C]C23[O])C([C][O])(C4=O)[O])[C]1[C];321.2108:[C]1[C][C]C2([C])[C]([C][C]C34[C][C]([C][C]C23[O])C([C][O])(C4=O)[O])[C]1[C];322.2118:[C]1[C][C]C2([C])[C]([C][C]C34[C][C]([C][C]C23[O])C([C][O])(C4=O)[O])[C]1[C];327.2227:[C]1[C][C]C([C])([C]([C][C])C1([C])C(=O)[O])[C]([C][C][C]([C])[C]([C][O])[O])[O];336.1857:[C]1[C][C]C2([C])[C]([C][C]C34[C][C]([C][C]C23[O])[C](C4=O)[O])C1([C])C(=O)[O];339.2202:[C]1[C][C]C2([C])[C]([C][C][C]3[C][C]([C][C]C23[O])[C]([C][O])[O])C1([C])C(=O)[O];340.2239:[C]1[C][C]C2([C])[C]([C][C][C]3[C][C]([C][C]C23[O])[C]([C][O])[O])C1([C])C(=O)[O];353.1952:[C]1[C][C]C2([C])[C]([C][C]C34[C][C]([C][C]C23[O])C([C][O])(C4=O)[O])[C]1C(=O)[O];354.1964:[C]1[C][C](C([C])([C])C(=O)[O])C([C])([C])C2([C][C][C]3[C]C12C(C3([C][O])[O])=O)[O] 366.20423868 CNP0258453 C20H30O6 57.0703:[C4H6+2H]+H+;71.0844:[C5H8+2H]+H+;83.0856:[C6H10]+H+;85.1005:[C6H10+2H]+H+;95.0853:[C7H12-H]+;97.1009:[C7H12]+H+;99.0446:[C5H8O2-H]+;109.101:[C8H12]+H+;139.0754:[C8H11O2]+;151.042:[C8H8O3-H]+;197.0764:[C10H14O4-H]+;223.1305:[C13H16O3+2H]+H+;227.1291:[C12H17O4+H]+H+;309.205:[C18H26O4+2H]+H+;321.2108:[C19H28O4]+H+;322.2118:[C19H28O4+H]+H+;327.2227:[C18H30O5]+H+;336.1857:[C19H26O5+H]+H+;339.2202:[C19H30O5]+H+;340.2239:[C19H30O5+H]+H+;353.1952:[C19H27O6+H]+H+;354.1964:[C19H28O6+H]+H+ UHFFFAOYSA DEXISWHCLDQHNE 500.8790300575442 57.0703_19.0;71.0844_11.2;83.0856_11.2;85.1005_17.5;95.0853_24.4;97.1009_10.5;99.0446_11.0;109.101_21.0;139.0754_11.5;151.042_14.9;197.0764_17.8;223.1305_12.2;227.1291_12.4;309.205_9.7;321.2108_292.4;322.2118_65.8;327.2227_12.9;336.1857_41.4;339.2202_999.0;340.2239_175.4;353.1952_11.2;354.1964_177.9 22 71 1480 1480_CNP0258453 0.9668412780134855 0.9252051270174858 InChI=1S/C20H30O6/c1-10-11-5-8-20(26)18(3)7-4-6-17(2,16(24)25)13(18)12(21)15(23)19(20,9-11)14(10)22/h10-13,15,21,23,26H,4-9H2,1-3H3,(H,24,25) 796.0;1244.0;1244.0;1392.0;1492.0;1044.0;1392.0;1392.0;1392.0;1392.0;796.0;896.0;348.0;448.0;1044.0;1392.0;1392.0;696.0;1044.0;696.0;796.0;448.0 2 57.0703:[C]([C])[C][C];71.0844:[C]([C][C])[C][C];83.0856:[C][C][C]([C])[C][C];85.1005:[C][C][C]([C])[C][C];99.0446:[C]([C])[C]([C])C(=O)[O];109.101:[C]1[C][C][C]([C])[C][C]1[C];124.0492:[C]1[C][C][C][C]([C]=O)[C]1[O];139.0754:[C]1[C][C][C]([C])[C][C]1C(=O)[O];197.0764:[C]1[C][C]2[C]C(C([C]2)=O)([C]([C][O])[O])[C]1[O];209.1205:[C]1([C])[C]([C])[C]C(C1=O)([C][O])C([C])([C][C])[O];223.1305:[C]1[C][C]2[C]C(C([C]2[C])=O)([C][O])C1([C]([C])[C])[O];227.1291:[C]([C])C([C])([C]([C][O])C([C])([C])C(=O)[O])[C]([C])[O];243.1294:[C]([C])C([C])([C]([C]([C][O])[O])C([C])([C])C(=O)[O])[C][O];309.205:[C]1[C][C][C]2[C]([C]([C](C34[C][C]([C][C]C23[O])[C]([C])C4=O)[O])[O])[C]1[C];321.2108:[C]1[C][C]C2([C])[C]([C]([C](C34[C][C]([C][C]C23[O])[C]([C])C4=O)[O])[O])[C]1[C];322.2118:[C]1[C][C]C2([C])[C]([C]([C](C34[C][C]([C][C]C23[O])[C]([C])C4=O)[O])[O])[C]1[C];327.2227:[C]1[C][C]C([C])([C]([C]([C][O])[O])C1([C])C(=O)[O])[C]([C][C][C]([C])[C][C])[O];336.1857:[C]1[C][C]C([C])([C]C1([C])C(=O)[O])C2([C][C][C]3[C]C2(C([C]3[C])=O)[C][O])[O];339.2202:[C]1[C][C]C2([C])[C]([C]([C]([C]3[C][C]([C][C]C23[O])[C][C])[O])[O])C1([C])C(=O)[O];340.2239:[C]1[C][C]C2([C])[C]([C]([C]([C]3[C][C]([C][C]C23[O])[C][C])[O])[O])C1([C])C(=O)[O];353.1952:[C]1[C][C]C2([C])[C]([C]([C](C34[C][C]([C][C]C23[O])[C]C4=O)[O])[O])C1([C])C(=O)[O];354.1964:[C]1[C][C]2[C]C3(C([C]2[C])=O)[C]([C]([C](C([C])([C])C(=O)[O])C([C])([C])C13[O])[O])[O] 366.20423868 CNP0113490 C20H30O6 57.0703:[C4H6+2H]+H+;71.0844:[C5H8+2H]+H+;83.0856:[C6H11]+;85.1005:[C6H11+H]+H+;99.0446:[C5H8O2-H]+;109.101:[C8H12]+H+;124.0492:[C7H8O2]+;139.0754:[C8H11O2]+;197.0764:[C10H13O4]+;209.1205:[C12H17O3]+;223.1305:[C13H19O3]+;227.1291:[C12H19O4]+;243.1294:[C12H19O5]+;309.205:[C18H26O4+2H]+H+;321.2108:[C19H28O4]+H+;322.2118:[C19H28O4+H]+H+;327.2227:[C18H30O5]+H+;336.1857:[C19H28O5]+;339.2202:[C19H30O5]+H+;340.2239:[C19H30O5+H]+H+;353.1952:[C19H27O6+H]+H+;354.1964:[C19H28O6+H]+H+ UHFFFAOYSA OHJPJQQNUYRBJC 498.9519893201731 57.0703_19.0;71.0844_11.2;83.0856_11.2;85.1005_17.5;99.0446_11.0;109.101_21.0;124.0492_9.7;139.0754_11.5;197.0764_17.8;209.1205_10.7;223.1305_12.2;227.1291_12.4;243.1294_10.5;309.205_9.7;321.2108_292.4;322.2118_65.8;327.2227_12.9;336.1857_41.4;339.2202_999.0;340.2239_175.4;353.1952_11.2;354.1964_177.9 22 71 1480 1480_CNP0113490 0.9667109848724326 0.9243896436639883 InChI=1S/C20H30O6/c1-17(2,25)20(26)9-6-11-14(15(20)22)12(21)10-13-18(11,3)7-5-8-19(13,4)16(23)24/h13,15,22,25-26H,5-10H2,1-4H3,(H,23,24) 796.0;1244.0;1244.0;1392.0;1592.0;796.0;1144.0;1144.0;1492.0;1492.0;1392.0;796.0;1244.0;348.0;448.0;1044.0;1592.0;1392.0;696.0;1044.0;696.0;796.0;1244.0;448.0 2 57.0703:[C]([C])[C][C];71.0844:[C][C][C][C][C];83.0856:[C]([C][C])[C]([C])[C];85.1005:[C]([C][C])[C]([C])[C];95.0853:[C]([C][C])[C]([C])[C][C];97.1009:[C]([C][C])[C]([C])[C][C];99.0446:[C]([C])[C]([C])C(=O)[O];109.101:[C]1[C][C][C]([C])[C][C]1[C];124.0492:[C][C][C]=C(C([C])=O)[C][O];139.0754:[C]1[C][C]C([C])([C][C]1)C(=O)[O];151.042:[C]1[C][C]=C(C([C])=O)[C]([C]1[O])[O];197.0764:[C]1[C][C]=C([C]=O)[C](C1(C([C])([C])[O])[O])[O];209.1205:[C]1[C]C2=C(C([C][C]C2([C])[C])=O)[C]([C]1[O])[O];223.1305:[C]([C])C1([C])C=2[C][C][C]([C](C2C([C][C]1)=O)[O])[O];227.1291:C([C])(=C([C]=O)[C](C([C])(C([C])([C])[O])[O])[O])[C][C];309.205:[C]1[C]C2=C(C([C][C](C2([C])[C])[C]([C])[C])=O)[C](C1(C([C])([C])[O])[O])[O];321.2108:[C]1[C][C][C]([C])[C]2[C]C(C3=C([C][C]C([C]3[O])(C([C])([C])[O])[O])C12[C])=O;322.2118:[C]1[C][C][C]([C])[C]2[C]C(C3=C([C][C]C([C]3[O])(C([C])([C])[O])[O])C12[C])=O;327.2227:[C]1[C]C(=[C][C](C1(C([C])([C])[O])[O])[O])C([C])([C])[C]([C])C([C])([C])C(=O)[O];336.1857:[C]1[C][C]C([C])([C]2[C]C([C]=C([C][C][C](C([C])([C])[O])[O])C12[C])=O)C(=O)[O];339.2202:[C]1[C][C]C([C])([C]([C])C1([C])C=2[C][C]C([C]([C]2)[O])(C([C])([C])[O])[O])C(=O)[O];340.2239:[C]1[C][C]C([C])([C]([C])C1([C])C=2[C][C]C([C]([C]2)[O])(C([C])([C])[O])[O])C(=O)[O];353.1952:[C]1[C][C]C([C])([C]2[C]C(C3=C([C][C]C([C]3[O])([C]([C])[O])[O])C12[C])=O)C(=O)[O];354.1964:[C]1[C]C2=C(C([C][C](C2([C])[C])C([C])([C])C(=O)[O])=O)[C](C1(C([C])([C])[O])[O])[O] 366.20423868 CNP0122904 C20H30O6 57.0703:[C4H6+2H]+H+;71.0844:[C5H8+2H]+H+;83.0856:[C6H10]+H+;85.1005:[C6H10+2H]+H+;95.0853:[C7H12-H]+;97.1009:[C7H12]+H+;99.0446:[C5H8O2-H]+;109.101:[C8H12]+H+;124.0492:[C7H8O2]+;139.0754:[C8H11O2]+;151.042:[C8H9O3-2H]+;197.0764:[C10H14O4-H]+;209.1205:[C12H15O3+H]+H+;223.1305:[C13H17O3+H]+H+;227.1291:[C12H17O4+H]+H+;309.205:[C18H26O4+2H]+H+;321.2108:[C19H28O4]+H+;322.2118:[C19H28O4+H]+H+;327.2227:[C18H28O5+2H]+H+;336.1857:[C19H28O5]+;339.2202:[C19H30O5]+H+;340.2239:[C19H30O5+H]+H+;353.1952:[C19H27O6+H]+H+;354.1964:[C19H28O6+H]+H+ UHFFFAOYSA UBGDAOTWVMIAKV 498.5122089627115 57.0703_19.0;71.0844_11.2;83.0856_11.2;85.1005_17.5;95.0853_24.4;97.1009_10.5;99.0446_11.0;109.101_21.0;124.0492_9.7;139.0754_11.5;151.042_14.9;197.0764_17.8;209.1205_10.7;223.1305_12.2;227.1291_12.4;309.205_9.7;321.2108_292.4;322.2118_65.8;327.2227_12.9;336.1857_41.4;339.2202_999.0;340.2239_175.4;353.1952_11.2;354.1964_177.9 24 71 1480 1480_CNP0122904 0.9673337510018408 0.9241311668279572 InChI=1S/C20H30O6/c1-17(2,25)20(26)10-11-12(8-15(20)22)18(3)6-5-7-19(4,16(23)24)14(18)9-13(11)21/h10,12,14-15,22,25-26H,5-9H2,1-4H3,(H,23,24) 796.0;1244.0;1244.0;1392.0;1592.0;796.0;1144.0;1060.0;1756.0;1492.0;1392.0;796.0;1244.0;348.0;448.0;1044.0;1592.0;1392.0;696.0;1044.0;696.0;796.0;1244.0;448.0 2 57.0703:[C]([C])[C][C];71.0844:[C][C][C][C][C];83.0856:[C]([C])[C]([C])[C][C];85.1005:[C]([C][C])[C]([C])[C];95.0853:[C]([C][C])[C]([C])[C][C];97.1009:[C]([C][C])[C]([C])[C][C];99.0446:[C]([C])[C]([C])C(=O)[O];109.101:[C]1[C][C][C]([C])[C][C]1[C];124.0492:C(=[C])([C][C][C][O])C([C])=O;139.0754:[C]1[C][C]C([C])([C][C]1)C(=O)[O];151.042:C1(=[C][C]([C]([C][C]1)[O])[O])C([C])=O;197.0764:C1(=[C]C([C]([C][C]1)[O])(C([C])([C])[O])[O])[C]=O;209.1205:C12=[C][C]([C]([C][C]1C([C])([C])[C][C]C2=O)[O])[O];223.1305:[C]1[C][C]C([C])([C]2[C]C([C][C]C12[C])=O)C(=O)[O];227.1291:[C]([C][C](C([C])(C([C])([C])[O])[O])[O])([C][C]=O)[C][C];309.205:C12=[C]C([C]([C][C]1C([C])([C])[C]([C]C2=O)[C]([C])[C])[O])(C([C])([C])[O])[O];321.2108:[C]1[C][C][C]([C])[C]2[C]C(C3=[C]C([C]([C][C]3C12[C])[O])(C([C])([C])[O])[O])=O;322.2118:[C]1[C][C][C]([C])[C]2[C]C(C3=[C]C([C]([C][C]3C12[C])[O])(C([C])([C])[O])[O])=O;327.2227:[C]1=[C]C([C]([C][C]1C([C])([C])[C]([C])C([C])([C])C(=O)[O])[O])(C([C])([C])[O])[O];336.1857:[C]1[C][C]C([C])([C]2[C]C(C(=[C][C](C([C])([C])[O])[O])[C]([C])C12[C])=O)C(=O)[O];339.2202:[C]1[C][C]C([C])([C]([C])C1([C])[C]2[C][C](C([C]=[C]2)(C([C])([C])[O])[O])[O])C(=O)[O];340.2239:[C]1[C][C]C([C])([C]([C])C1([C])[C]2[C][C](C([C]=[C]2)(C([C])([C])[O])[O])[O])C(=O)[O];353.1952:[C]1[C][C]C([C])([C]2[C]C(C3=[C]C([C]([C][C]3C12[C])[O])([C]([C])[O])[O])=O)C(=O)[O];354.1964:C12=[C]C([C]([C][C]1C([C])([C])[C]([C]C2=O)C([C])([C])C(=O)[O])[O])(C([C])([C])[O])[O] 366.20423868 CNP0138652 C20H30O6 57.0703:[C4H6+2H]+H+;71.0844:[C5H8+2H]+H+;83.0856:[C6H10]+H+;85.1005:[C6H10+2H]+H+;95.0853:[C7H12-H]+;97.1009:[C7H12]+H+;99.0446:[C5H8O2-H]+;109.101:[C8H12]+H+;124.0492:[C7H8O2]+;139.0754:[C8H11O2]+;151.042:[C8H9O3-2H]+;197.0764:[C10H14O4-H]+;209.1205:[C12H15O3+H]+H+;223.1305:[C13H17O3+H]+H+;227.1291:[C12H17O4+H]+H+;309.205:[C18H26O4+2H]+H+;321.2108:[C19H28O4]+H+;322.2118:[C19H28O4+H]+H+;327.2227:[C18H28O5+2H]+H+;336.1857:[C19H28O5]+;339.2202:[C19H30O5]+H+;340.2239:[C19H30O5+H]+H+;353.1952:[C19H27O6+H]+H+;354.1964:[C19H28O6+H]+H+ UHFFFAOYSA LHWHLFUHAJFVBX 498.3728155160424 57.0703_19.0;71.0844_11.2;83.0856_11.2;85.1005_17.5;95.0853_24.4;97.1009_10.5;99.0446_11.0;109.101_21.0;124.0492_9.7;139.0754_11.5;151.042_14.9;197.0764_17.8;209.1205_10.7;223.1305_12.2;227.1291_12.4;309.205_9.7;321.2108_292.4;322.2118_65.8;327.2227_12.9;336.1857_41.4;339.2202_999.0;340.2239_175.4;353.1952_11.2;354.1964_177.9 24 71 1480 1480_CNP0138652 0.9655658040220901 0.9240281584225664 InChI=1S/C20H30O6/c1-9-14-10(21)7-12-18(2)5-4-6-19(3,17(25)26)11(18)8-13(22)20(12,15(9)23)16(14)24/h9-14,16,21-22,24H,4-8H2,1-3H3,(H,25,26) 796.0;1244.0;1244.0;1392.0;1592.0;796.0;1392.0;1392.0;1492.0;1492.0;1392.0;796.0;1244.0;348.0;448.0;1044.0;1392.0;1392.0;696.0;1044.0;696.0;796.0;1244.0;448.0 2 57.0703:[C]([C])[C][C];71.0844:[C][C][C][C][C];83.0856:[C]([C])[C]([C])[C][C];85.1005:[C]([C][C])[C]([C])[C];95.0853:[C]([C][C])[C]([C])[C][C];97.1009:[C]([C][C])[C]([C])[C][C];99.0446:[C]([C])[C]([C])C(=O)[O];109.101:[C]1[C][C][C]([C])[C][C]1[C];124.0492:[C]1([C])[C][C]([C]([C])C1=O)[O];139.0754:[C]1[C][C]C([C])([C][C]1)C(=O)[O];151.042:[C]1([C][C][C]2C([C][C]1[C]2[O])=O)[O];197.0764:[C]1([C])[C]2[C]([C][C]C([C][O])(C1=O)[C]2[O])[O];209.1205:[C]1([C])[C]2[C]([C][C]([C]([C])[C])[C](C1=O)[C]2[O])[O];223.1305:[C]([C])C([C])([C]1[C][C]([C][C]C1([C])[C])[O])C(=O)[O];227.1291:[C]1([C])[C]([C][O])[C](C([C]([C])[C][C])([C][O])C1=O)[O];309.205:[C]1([C])[C]2[C]([C][C]3C([C])([C])[C]([C][C](C3(C1=O)[C]2[O])[O])[C]([C])[C])[O];321.2108:[C]1[C][C][C]([C])[C]2[C][C](C34[C]([C][C]([C]([C]([C])C3=O)[C]4[O])[O])C12[C])[O];322.2118:[C]1[C][C][C]([C])[C]2[C][C](C34[C]([C][C]([C]([C]([C])C3=O)[C]4[O])[O])C12[C])[O];327.2227:[C]1[C][C]C([C])([C]([C][C][O])C1([C])[C][C][C]([C]([C][C])[C][O])[O])C(=O)[O];336.1857:[C]1[C][C]C([C])([C]2[C][C](C3([C]([C])C12[C])C([C]([C])[C][C]3[O])=O)[O])C(=O)[O];339.2202:[C]1[C][C]C([C])([C]2[C][C]([C]3[C]([C][C]([C]([C][C])[C]3[O])[O])C12[C])[O])C(=O)[O];340.2239:[C]1[C][C]C([C])([C]2[C][C]([C]3[C]([C][C]([C]([C][C])[C]3[O])[O])C12[C])[O])C(=O)[O];353.1952:[C]1[C][C]C([C])([C]2[C][C](C34[C]([C][C]([C]([C]C3=O)[C]4[O])[O])C12[C])[O])C(=O)[O];354.1964:[C]1([C])[C]2[C]([C][C]3C([C])([C])[C]([C][C](C3(C1=O)[C]2[O])[O])C([C])([C])C(=O)[O])[O] 366.20423868 CNP0253891 C20H30O6 57.0703:[C4H6+2H]+H+;71.0844:[C5H8+2H]+H+;83.0856:[C6H10]+H+;85.1005:[C6H10+2H]+H+;95.0853:[C7H12-H]+;97.1009:[C7H12]+H+;99.0446:[C5H8O2-H]+;109.101:[C8H12]+H+;124.0492:[C7H8O2]+;139.0754:[C8H11O2]+;151.042:[C8H9O3-2H]+;197.0764:[C10H14O4-H]+;209.1205:[C12H17O3]+;223.1305:[C13H19O3]+;227.1291:[C12H17O4+H]+H+;309.205:[C18H26O4+2H]+H+;321.2108:[C19H28O4]+H+;322.2118:[C19H28O4+H]+H+;327.2227:[C18H30O5]+H+;336.1857:[C19H28O5]+;339.2202:[C19H30O5]+H+;340.2239:[C19H30O5+H]+H+;353.1952:[C19H27O6+H]+H+;354.1964:[C19H28O6+H]+H+ UHFFFAOYSA LSIQUMAAMOBJLY 498.3172643228144 57.0703_19.0;71.0844_11.2;83.0856_11.2;85.1005_17.5;95.0853_24.4;97.1009_10.5;99.0446_11.0;109.101_21.0;124.0492_9.7;139.0754_11.5;151.042_14.9;197.0764_17.8;209.1205_10.7;223.1305_12.2;227.1291_12.4;309.205_9.7;321.2108_292.4;322.2118_65.8;327.2227_12.9;336.1857_41.4;339.2202_999.0;340.2239_175.4;353.1952_11.2;354.1964_177.9 24 71 1480 1480_CNP0253891 0.9645902858802423 0.9215977326044036 InChI=1S/C20H30O6/c1-12-6-4-8-13(2)17(23)18-15(14(3)19(24)26-18)10-16(22)20(25,11-21)9-5-7-12/h7-8,15-18,21-23,25H,3-6,9-11H2,1-2H3 712.0;1060.0;696.0;1244.0;1044.0;796.0;796.0;696.0;1144.0;1244.0;696.0;1156.0;1520.0;1144.0;1056.0;1156.0;1044.0;1244.0;1408.0;1256.0;960.0;1144.0;696.0;1044.0;1504.0;1060.0;1044.0;808.0;708.0;1520.0;448.0;708.0;808.0;448.0 2 57.0703:[C]([C])[C][C];83.0856:[C]([C][C])=C([C])[C];91.0545:[C]([C][C]=[C][C])[C]=[C];93.0697:[C]([C][C]=[C][C])[C]=[C];95.018:C1(=[C])[C][C]OC1=O;95.0853:[C]([C])C([C])=[C][C][C];97.1009:[C]([C])C([C])=[C][C][C];99.0446:[C]([C])[C]([C]([C])[O])[O];105.0695:[C]([C][C]=[C][C])[C]=[C][C];109.101:[C]([C][C]=[C][C])C([C])=[C];124.0492:C1(=[C])[C]([C])[C]([C])OC1=O;133.0324:[C]([C])[C][C]1[C]C(=[C])C(=O)O1;139.0754:[C]([C][C][C]([C][O])[O])=C([C])[C];147.1144:[C]([C][C]=C([C])[C])C([C])=[C][C][C];149.1314:[C]([C][C]=C([C])[C])C([C])=[C][C][C];151.042:[C](=[C])[C]([C]1[C]C(=[C])C(=O)O1)[O];165.0058:C1(=[C])[C]([C][C]([C][O])[O])[C]OC1=O;185.0486:[C]1([C][C]([C]([C][O])[O])[O])[C]C(=O)O[C]1;189.044:C([C])(=[C])[C]([C]1[C]([C][C])C(=[C])C(=O)O1)[O];197.0764:[C]([C])[C]([C]1[C]([C][C][O])C(=[C])C(=O)O1)[O];208.0599:[C]([C])=[C][C]([C]1[C]([C][C][O])C(=[C])C(=O)O1)[O];209.1205:[C][C][C]=C([C])[C]([C]1[C]([C])C(=[C])C(=O)O1)[O];223.1305:[C]([C][C]=C([C])[C][O])C([C])=[C][C][C][C]([C][O])[O];227.1291:[C]([C])=C([C])[C]([C][C][C][C](C([C])([C][O])[O])[O])[O];243.1294:[C][C][C]C([C][O])([C]([C][C]1C(=[C])C(=O)O[C]1)[O])[O];309.205:[C]([C][C]=C([C])[C][O])C([C])=[C][C][C]C([C][O])([C]([C][C][C]=[C])[O])[O];321.2108:[C]1[C][C]=C([C])[C]([C][C]([C][C](C([C][C][C]=C1[C])([C][O])[O])[O])[C]=[C])[O];322.2118:[C]1[C][C]=C([C])[C]([C][C]([C][C](C([C][C][C]=C1[C])([C][O])[O])[O])[C]=[C])[O];327.2227:[C]1[C][C]=C([C])[C]([C]([C]([C][C](C([C][C][C]=C1[C])([C][O])[O])[O])[C])[O])[O];336.1857:[C]1[C][C]=C([C])[C]([C]2[C]([C][C]([C]([C][C][C]=C1[C])[O])[O])C(=[C])C(=O)O2)[O];339.2202:[C]1[C][C]=C([C])[C]([C]([C]([C][C](C([C][C][C]=C1[C])([C][O])[O])[O])[C]=[C])[O])[O];340.2239:[C]1[C][C]=C([C])[C]([C]([C]([C][C](C([C][C][C]=C1[C])([C][O])[O])[O])[C]=[C])[O])[O];353.1952:[C]1[C][C]=C([C])[C]([C]2[C]([C][C](C([C][C][C]=[C]1)([C][O])[O])[O])C(=[C])C(=O)O2)[O];354.1964:[C]1[C][C]=C([C])[C]([C]2[C]([C][C](C([C][C][C]=C1[C])([C][O])[O])[O])[C]C(=O)O2)[O] 366.20423868 CNP0231255 C20H30O6 57.0703:[C4H7+H]+H+;83.0856:[C6H10]+H+;91.0545:[C7H9-2H]+;93.0697:[C7H9]+;95.018:[C5H4O2-H]+;95.0853:[C7H12-H]+;97.1009:[C7H12]+H+;99.0446:[C5H8O2-H]+;105.0695:[C8H11-2H]+;109.101:[C8H12]+H+;124.0492:[C7H6O2+H]+H+;133.0324:[C8H7O2-2H]+;139.0754:[C8H12O2-H]+;147.1144:[C11H15]+;149.1314:[C11H15+H]+H+;151.042:[C8H7O3]+;165.0058:[C8H7O4-2H]+;185.0486:[C8H10O5-H]+;189.044:[C11H11O3-2H]+;197.0764:[C10H13O4]+;208.0599:[C11H13O4-H]+;209.1205:[C12H16O3]+H+;223.1305:[C13H19O3]+;227.1291:[C12H20O4-H]+;243.1294:[C12H17O5+H]+H+;309.205:[C18H29O4]+;321.2108:[C19H30O4-H]+;322.2118:[C19H30O4]+;327.2227:[C18H28O5+2H]+H+;336.1857:[C19H26O5+H]+H+;339.2202:[C19H30O5]+H+;340.2239:[C19H30O5+H]+H+;353.1952:[C19H27O6+H]+H+;354.1964:[C19H28O6+H]+H+ UHFFFAOYSA OZILXJUBBKPMRE 497.0065649314518 57.0703_19.0;83.0856_11.2;91.0545_9.7;93.0697_11.5;95.018_22.2;95.0853_24.4;97.1009_10.5;99.0446_11.0;105.0695_11.2;109.101_21.0;124.0492_9.7;133.0324_11.2;139.0754_11.5;147.1144_10.2;149.1314_18.0;151.042_14.9;165.0058_31.7;185.0486_10.0;189.044_14.1;197.0764_17.8;208.0599_11.7;209.1205_10.7;223.1305_12.2;227.1291_12.4;243.1294_10.5;309.205_9.7;321.2108_292.4;322.2118_65.8;327.2227_12.9;336.1857_41.4;339.2202_999.0;340.2239_175.4;353.1952_11.2;354.1964_177.9 34 71 1480 1480_CNP0231255 0.9699311730435781 0.9204470572245678 InChI=1S/C20H30O6/c1-18(17(25)26)6-5-14(22)19(2)12-4-3-10-8-20(12,15(23)7-13(18)19)16(24)11(10)9-21/h10-15,21-23H,3-9H2,1-2H3,(H,25,26) 796.0;1244.0;1244.0;1392.0;1144.0;1392.0;796.0;896.0;348.0;448.0;1392.0;1392.0;448.0;1392.0;696.0;796.0;448.0 2 57.0703:[C]([C])[C][C];99.0446:[C]([C])[C]([C])C(=O)[O];124.0492:[C]1[C][C]([C])C([C]1[C][O])=O;139.0754:[C]1[C][C]([C][C])C([C]1[C][O])=O;197.0764:[C]1[C][C]([C]([C])[C]([C][C][O])[C]1C(=O)[O])[O];209.1205:[C]1([C])[C][C]([C]([C])[C]([C])[C][O])C([C]1[C][O])=O;223.1305:[C]1[C][C]2[C]C3([C]1[C][C][C][C]3[O])C([C]2[C][O])=O;227.1291:[C]1[C][C](C([C])([C])[C]([C][C][O])C1([C])C(=O)[O])[O];309.205:[C]1[C][C]2[C]C3([C]1[C]4[C]([C][C]3[O])[C]([C])[C][C][C]4[O])C([C]2[C][O])=O;321.2108:[C]1[C][C]2[C]C3([C]1C4([C])[C]([C][C]3[O])[C]([C])[C][C][C]4[O])C([C]2[C][O])=O;322.2118:[C]1[C][C]2[C]C3([C]1C4([C])[C]([C][C]3[O])[C]([C])[C][C][C]4[O])C([C]2[C][O])=O;327.2227:[C]([C][C]([C])[C][C][O])[C]C1([C])[C]([C][C][O])C([C])([C][C][C]1[O])C(=O)[O];336.1857:[C]1[C][C]2[C]C3([C]1C4([C])[C]([C][C]3[O])C([C])([C][C][C]4[O])C(=O)[O])C([C]2)=O;339.2202:[C]1[C][C]([C][C]2[C]1C3([C])[C]([C][C]2[O])C([C])([C][C][C]3[O])C(=O)[O])[C][C][O];340.2239:[C]1[C][C]([C][C]2[C]1C3([C])[C]([C][C]2[O])C([C])([C][C][C]3[O])C(=O)[O])[C][C][O];353.1952:[C]1[C][C]2[C]C3([C]1C4([C])[C]([C][C]3[O])[C]([C][C][C]4[O])C(=O)[O])C([C]2[C][O])=O;354.1964:[C]1[C][C](C2([C])[C]([C])C3([C][C][C]([C][O])C3=O)[C]([C][C]2C1([C])C(=O)[O])[O])[O] 366.20423868 CNP0184495 C20H30O6 57.0703:[C4H6+2H]+H+;99.0446:[C5H8O2-H]+;124.0492:[C7H8O2]+;139.0754:[C8H10O2]+H+;197.0764:[C10H15O4-2H]+;209.1205:[C12H17O3]+;223.1305:[C13H17O3+H]+H+;227.1291:[C12H19O4]+;309.205:[C18H26O4+2H]+H+;321.2108:[C19H28O4]+H+;322.2118:[C19H28O4+H]+H+;327.2227:[C18H30O5]+H+;336.1857:[C19H26O5+H]+H+;339.2202:[C19H30O5]+H+;340.2239:[C19H30O5+H]+H+;353.1952:[C19H27O6+H]+H+;354.1964:[C19H28O6+H]+H+ UHFFFAOYSA ZYGJPARGCUFFBD 496.386019548525 57.0703_19.0;99.0446_11.0;124.0492_9.7;139.0754_11.5;197.0764_17.8;209.1205_10.7;223.1305_12.2;227.1291_12.4;309.205_9.7;321.2108_292.4;322.2118_65.8;327.2227_12.9;336.1857_41.4;339.2202_999.0;340.2239_175.4;353.1952_11.2;354.1964_177.9 17 71 1480 1480_CNP0184495 0.9615828641095944 0.9191762157437408 InChI=1S/C20H30O6/c1-11-6-5-7-12(2)14-8-9-19(4,25-14)17(22)16(21)15-13(3)18(23)26-20(15,24)10-11/h6,12,14,16-17,21-22,24H,5,7-10H2,1-4H3 796.0;696.0;1060.0;696.0;1156.0;1244.0;1056.0;796.0;696.0;1044.0;796.0;1256.0;1520.0;1244.0;1044.0;1156.0;1256.0;796.0;1516.0;796.0;1256.0;696.0;1056.0;1144.0;696.0;1404.0;1244.0;1404.0;1156.0;808.0;708.0;1604.0;696.0;708.0;808.0;448.0 2 57.0703:[C]([C])[C][C];71.0844:[C][C][C][C][C];83.0856:[C]([C][C])=C([C])[C];85.1005:[C]([C])[C]([C])[C][C];93.0697:[C]([C][C][C][C])=[C][C];95.018:C1([C])=[C][C]OC1=O;95.0853:[C]([C][C][C][C])=[C][C];97.1009:[C]([C][C][C][C])=[C][C];99.0446:[C]1[C][C]O[C]1[C][O];109.101:[C]([C][C][C][C])=C([C])[C];124.0492:[C]1[C][C]OC1([C])[C]([C])[O];133.0324:[C]([C])[C][C]1[C]=C([C])C(=O)O1;139.0754:[C]1[C][C]([C][C])OC1([C])[C][O];151.042:[C](=[C])[C]C1([C]=C([C])C(=O)O1)[O];152.0001:C1([C])=C([C][C][O])[C]([O])OC1=O;165.0058:C1([C])=C([C][C][O])C([C])([O])OC1=O;171.0342:C1([C])=C([C]([C][O])[O])[C]([O])OC1=O;177.1518:[C]([C][C][C]([C])[C][C][C][C][C])=C([C])[C];185.0486:C1([C])=C([C]([C][O])[O])C([C])([O])OC1=O;189.044:[C]([C])=C([C])[C]C1(C(=C([C])C(=O)O1)[C])[O];197.0764:C([C])(=[C])[C]C1(C(=C([C])C(=O)O1)[C][O])[O];208.0599:C([C])(=[C])[C]C1(C(=C([C])C(=O)O1)[C][C][O])[O];209.1205:[C]([C][C][C][C])=[C][C]C1([C]=C([C])C(=O)O1)[O];223.1305:[C]([C][C][C][C])=C([C])[C]C1([C]=C([C])C(=O)O1)[O];227.1291:[C]([C][C][C]([C])[C]([C])[O])=C([C])[C][C]([O])O[C]=O;239.0431:[C]1[C][C]OC1([C])[C]([C](C2=[C]C(=O)O[C]2[O])[O])[O];243.1294:[C]1[C][C]OC1([C])[C]([C](C(=[C][C])C([C])([O])[O])[O])[O];309.205:[C]=1[C][C][C]([C])[C]2[C][C]C([C])([C]([C](C(=[C][C])[C]([C][C]1)[O])[O])[O])O2;321.2108:[C]=1[C][C][C]([C])[C]2[C][C]C([C])([C]([C](C(=[C][C])[C]([C]C1[C])[O])[O])[O])O2;322.2118:[C]=1[C][C][C]([C])[C]2[C][C]C([C])([C]([C](C(=[C][C])[C]([C]C1[C])[O])[O])[O])O2;327.2227:[C]1[C][C]([C]([C])[C])OC1([C])[C]([C](C(=[C][C])C([C]C([C])=[C])([O])[O])[O])[O];336.1857:[C]([C][C][C]([C])[C]1[C][C]C([C])([C][O])O1)=C([C])[C]C2([C]=C([C])C(=O)O2)[O];339.2202:[C]=1[C][C][C]([C])[C]2[C][C]C([C])([C]([C](C(=[C][C])C([C]C1[C])([O])[O])[O])[O])O2;340.2239:[C]=1[C][C][C]([C])[C]2[C][C]C([C])([C]([C](C(=[C][C])C([C]C1[C])([O])[O])[O])[O])O2;353.1952:[C]=1[C][C][C]([C])[C]2[C][C]C([C])([C]([C](C3=C([C])C(=O)OC3([C][C]1)[O])[O])[O])O2;354.1964:[C]1[C][C]([C]([C])[C])OC1([C])[C]([C](C2=C([C])C(=O)OC2([C]C([C])=[C])[O])[O])[O] 366.20423868 CNP0223027 C20H30O6 57.0703:[C4H8]+H+;71.0844:[C5H9+H]+H+;83.0856:[C6H10]+H+;85.1005:[C6H11+H]+H+;93.0697:[C7H11-2H]+;95.018:[C5H2O2]+H+;95.0853:[C7H12-H]+;97.1009:[C7H12]+H+;99.0446:[C5H7O2]+;109.101:[C8H14-H]+;124.0492:[C7H10O2-2H]+;133.0324:[C8H7O2-2H]+;139.0754:[C8H13O2-2H]+;151.042:[C8H7O3]+;152.0001:[C7H5O4-H]+;165.0058:[C8H7O4-2H]+;171.0342:[C7H8O5-H]+;177.1518:[C13H22-H]+;185.0486:[C8H10O5-H]+;189.044:[C11H11O3-2H]+;197.0764:[C10H12O4]+H+;208.0599:[C11H11O4]+H+;209.1205:[C12H15O3+H]+H+;223.1305:[C13H18O3]+H+;227.1291:[C12H18O4]+H+;239.0431:[C11H13O6-2H]+;243.1294:[C12H18O5]+H+;309.205:[C18H27O4+H]+H+;321.2108:[C19H30O4-H]+;322.2118:[C19H30O4]+;327.2227:[C18H28O5+2H]+H+;336.1857:[C19H28O5]+;339.2202:[C19H30O5]+H+;340.2239:[C19H30O5+H]+H+;353.1952:[C19H27O6+H]+H+;354.1964:[C19H28O6+H]+H+ UHFFFAOYSA SHOBJUPZMGAMDM 495.7006700336415 57.0703_19.0;71.0844_11.2;83.0856_11.2;85.1005_17.5;93.0697_11.5;95.018_22.2;95.0853_24.4;97.1009_10.5;99.0446_11.0;109.101_21.0;124.0492_9.7;133.0324_11.2;139.0754_11.5;151.042_14.9;152.0001_12.4;165.0058_31.7;171.0342_11.9;177.1518_9.7;185.0486_10.0;189.044_14.1;197.0764_17.8;208.0599_11.7;209.1205_10.7;223.1305_12.2;227.1291_12.4;239.0431_10.7;243.1294_10.5;309.205_9.7;321.2108_292.4;322.2118_65.8;327.2227_12.9;336.1857_41.4;339.2202_999.0;340.2239_175.4;353.1952_11.2;354.1964_177.9 36 71 1480 1480_CNP0223027 0.9650311173102141 0.9147339100154332 InChI=1S/C20H30O6/c1-11-6-5-7-12(2)14-8-9-19(3,26-14)17(22)16-15(13(21)10-11)20(4,24)18(23)25-16/h6,12,14-17,22,24H,5,7-10H2,1-4H3 796.0;696.0;1060.0;696.0;1156.0;1244.0;1156.0;796.0;696.0;1044.0;796.0;1404.0;1244.0;1604.0;1492.0;1156.0;1256.0;796.0;1516.0;796.0;696.0;1056.0;1256.0;1404.0;1392.0;1244.0;1144.0;1156.0;808.0;708.0;1492.0;696.0;696.0;796.0;448.0 2 57.0703:[C]([C])[C][C];71.0844:[C][C][C][C][C];83.0856:[C]([C][C])=C([C])[C];85.1005:[C]([C])[C]([C])[C][C];93.0697:[C]([C][C][C][C])=[C][C];95.018:[C]1[C][C]([C])C(=O)O1;95.0853:[C]([C][C][C][C])=[C][C];97.1009:[C]([C][C][C][C])=[C][C];99.0446:[C]1[C][C]O[C]1[C][O];109.101:[C]([C][C][C][C])=C([C])[C];124.0492:C([C])(=[C])[C]C([C][C][O])=O;139.0754:[C]1[C][C]([C][C])OC1([C])[C][O];149.1314:[C]([C][C][C]([C])[C][C][C])=C([C])[C];151.042:C([C])(=[C])[C]C([C][C]O[C]=O)=O;152.0001:[C]1([C]=O)[C]([C])OC(C1([C])[O])=O;165.0058:C([C])([C]1[C]([C])OC(C1([C])[O])=O)=O;171.0342:[C]1([C]=O)[C]([C][O])OC(C1([C])[O])=O;177.1518:[C]([C][C][C]([C])[C][C][C][C][C])=C([C])[C];185.0486:C([C])([C]1[C]([C][O])OC(C1([C])[O])=O)=O;197.0764:C([C])(=[C])[C]C([C]1[C]OC(C1([C])[O])=O)=O;208.0599:C([C])(=[C])[C]C([C]1[C]([C])OC(C1([C])[O])=O)=O;209.1205:[C]([C][C])=C([C])[C]C([C]1[C]OC([C]1[C])=O)=O;223.1305:[C]1[C][C]OC1([C])[C]([C][C]C([C]C([C])=[C])=O)[O];227.1291:[C]([C])[C]([C])[C]([C])OC([C])([C])[C]([C]O[C]=O)[O];239.0431:[C]1[C][C]O[C]1[C]([C]2[C]([C]=O)C([C])(C(=O)O2)[O])[O];243.1294:[C]1[C][C]([C])OC1([C])[C]([C]2[C]C([C])(C(=O)O2)[O])[O];309.205:[C]=1[C][C][C]([C])[C]2[C][C]C([C])([C]([C][C](C([C][C]1)=O)[C]([C])[O])[O])O2;321.2108:[C]=1[C][C][C]([C])[C]2[C][C]C([C])([C]([C][C](C([C]C1[C])=O)[C]([C])[O])[O])O2;322.2118:[C]=1[C][C][C]([C])[C]2[C][C]C([C])([C]([C][C](C([C]C1[C])=O)[C]([C])[O])[O])O2;327.2227:[C]([C][C][C]([C])[C]([C])OC([C])([C])[C]([C]OC([C]([C])[O])=O)[O])=C([C])[C];336.1857:[C]([C][C][C]([C])[C]1[C][C][C]([C])O1)=C([C])[C]C([C]2[C]OC(C2([C])[O])=O)=O;339.2202:[C]([C][C][C]([C])[C]1[C][C]C([C])([C]([C]2[C]C([C])(C(=O)O2)[O])[O])O1)=C([C])[C];340.2239:[C]([C][C][C]([C])[C]1[C][C]C([C])([C]([C]2[C]C([C])(C(=O)O2)[O])[O])O1)=C([C])[C];353.1952:[C]=1[C][C][C]([C])[C]2[C][C]C([C])([C]([C]3[C](C([C][C]1)=O)C([C])(C(=O)O3)[O])[O])O2;354.1964:[C]1[C][C]([C]([C])[C])OC1([C])[C]([C]2[C](C([C]C([C])=[C])=O)C([C])(C(=O)O2)[O])[O] 366.20423868 CNP0264573 C20H30O6 57.0703:[C4H8]+H+;71.0844:[C5H9+H]+H+;83.0856:[C6H10]+H+;85.1005:[C6H11+H]+H+;93.0697:[C7H11-2H]+;95.018:[C5H4O2-H]+;95.0853:[C7H12-H]+;97.1009:[C7H12]+H+;99.0446:[C5H7O2]+;109.101:[C8H14-H]+;124.0492:[C7H8O2]+;139.0754:[C8H13O2-2H]+;149.1314:[C11H19-2H]+;151.042:[C8H8O3-H]+;152.0001:[C7H5O4-H]+;165.0058:[C8H7O4-2H]+;171.0342:[C7H8O5-H]+;177.1518:[C13H22-H]+;185.0486:[C8H10O5-H]+;197.0764:[C10H12O4]+H+;208.0599:[C11H11O4]+H+;209.1205:[C12H14O3+2H]+H+;223.1305:[C13H18O3]+H+;227.1291:[C12H19O4]+;239.0431:[C11H13O6-2H]+;243.1294:[C12H17O5+H]+H+;309.205:[C18H27O4+H]+H+;321.2108:[C19H30O4-H]+;322.2118:[C19H30O4]+;327.2227:[C18H29O5+H]+H+;336.1857:[C19H28O5]+;339.2202:[C19H30O5]+H+;340.2239:[C19H30O5+H]+H+;353.1952:[C19H27O6+H]+H+;354.1964:[C19H28O6+H]+H+ UHFFFAOYSA XZOFNDHIXPGCJU 493.3049880215318 57.0703_19.0;71.0844_11.2;83.0856_11.2;85.1005_17.5;93.0697_11.5;95.018_22.2;95.0853_24.4;97.1009_10.5;99.0446_11.0;109.101_21.0;124.0492_9.7;139.0754_11.5;149.1314_18.0;151.042_14.9;152.0001_12.4;165.0058_31.7;171.0342_11.9;177.1518_9.7;185.0486_10.0;197.0764_17.8;208.0599_11.7;209.1205_10.7;223.1305_12.2;227.1291_12.4;239.0431_10.7;243.1294_10.5;309.205_9.7;321.2108_292.4;322.2118_65.8;327.2227_12.9;336.1857_41.4;339.2202_999.0;340.2239_175.4;353.1952_11.2;354.1964_177.9 35 71 1480 1480_CNP0264573 0.9626759139350676 0.9146570327337896 InChI=1S/C20H30O6/c1-5-11(2)19(23)25-15-9-14(10-21)8-6-7-12(3)17(22)18-16(15)13(4)20(24)26-18/h7,11,14-18,21-22H,4-6,8-10H2,1-3H3 712.0;348.0;1203.0;1244.0;1156.0;796.0;1044.0;1144.0;1044.0;1056.0;1056.0;1520.0;1144.0;1044.0;1144.0;1244.0;1144.0;1056.0;1144.0;1156.0;1144.0;1068.0;1244.0;1156.0;1044.0;808.0;708.0;1520.0;448.0;708.0;808.0;448.0 2 57.0703:[C]([C])[C][C];71.0844:[C]([C])[C]([C])[C];83.0856:[C]([C][C][C])=[C][C];93.0697:[C]([C][C][C][C])=[C][C];95.018:C1(=[C])[C][C]OC1=O;95.0853:[C]([C][C][C][C])=[C][C];97.1009:[C]([C][C][C][C])=[C][C];99.0446:[C]([C])([C])C(=O)O[C];109.101:[C]([C][C][C]([C])[C])=[C][C];124.0492:C1(=[C])[C]([C][C])[C]OC1=O;133.0324:[C]([C])[C][C]1[C]C(=[C])C(=O)O1;139.0754:[C]([C])[C]([C])C(=O)O[C][C][C];151.042:[C](=[C])[C]([C]1[C]C(=[C])C(=O)O1)[O];152.0001:C1(=[C])[C]([C]O[C]=O)[C]OC1=O;165.0058:C1(=[C])[C]([C]([C])O[C]=O)[C]OC1=O;185.0486:C1(=[C])[C]([C]O[C]=O)[C]([C][O])OC1=O;197.0764:C1(=[C])[C]([C]([C][C]([C])[C][O])[O])[C]OC1=O;208.0599:[C]([C])([C])C(=O)O[C]([C])[C]1C(=[C])C(=O)O[C]1;209.1205:[C]([C])=C([C])[C]([C]1[C](C(=[C])C(=O)O1)[C][C])[O];223.1305:[C]([C][C][C][C])=C([C])[C]([C]1[C]C(=[C])C(=O)O1)[O];227.1291:[C]=1[C][C][C]([C][C]([C][C]([C](C1[C])[O])[O])[O])[C][O];239.0431:C1(=[C])[C]([C]([C][C][C][O])O[C]=O)[C]([C][O])OC1=O;243.1294:[C]([C])[C]([C][C]([C]1C(=[C])C(=O)O[C]1[C][O])[O])[C][O];309.205:[C]([C])[C]([C])C(=O)O[C]([C][C]([C][C][C]=C([C])[C][O])[C][O])[C][C]=[C];321.2108:[C]([C])[C]([C])C(=O)O[C]1[C][C]([C][C][C]=C([C])[C]([C][C]1[C]=[C])[O])[C][O];322.2118:[C]([C])[C]([C])C(=O)O[C]1[C][C]([C][C][C]=C([C])[C]([C][C]1[C]=[C])[O])[C][O];327.2227:[C]([C])[C]([C])C(=O)O[C]1[C][C]([C][C][C]=C([C])[C]([C]([C]1[C])[O])[O])[C][O];336.1857:[C]([C])[C]([C])C(=O)O[C]1[C][C][C][C][C]=C([C])[C]([C]2[C]1C(=[C])C(=O)O2)[O];339.2202:[C]([C])[C]([C])C(=O)O[C]1[C][C]([C][C][C]=C([C])[C]([C]([C]1[C]=[C])[O])[O])[C][O];340.2239:[C]([C])[C]([C])C(=O)O[C]1[C][C]([C][C][C]=C([C])[C]([C]([C]1[C]=[C])[O])[O])[C][O];353.1952:[C]=1[C][C][C]([C][C]([C]2C(=[C])C(=O)O[C]2[C](C1[C])[O])OC([C]([C])[C])=O)[C][O];354.1964:[C]([C])[C]([C])C(=O)O[C]1[C][C]([C][C][C]=C([C])[C]([C]2[C]1[C]C(=O)O2)[O])[C][O] 366.20423868 CNP0147756 C20H30O6 57.0703:[C4H9]+;71.0844:[C5H9+H]+H+;83.0856:[C6H8+2H]+H+;93.0697:[C7H10-H]+;95.018:[C5H4O2-H]+;95.0853:[C7H11]+;97.1009:[C7H11+H]+H+;99.0446:[C5H7O2]+;109.101:[C8H12]+H+;124.0492:[C7H7O2]+H+;133.0324:[C8H7O2-2H]+;139.0754:[C8H12O2-H]+;151.042:[C8H7O3]+;152.0001:[C7H5O4-H]+;165.0058:[C8H7O4-2H]+;185.0486:[C8H7O5+H]+H+;197.0764:[C10H13O4]+;208.0599:[C11H13O4-H]+;209.1205:[C12H15O3+H]+H+;223.1305:[C13H17O3+H]+H+;227.1291:[C12H19O4]+;239.0431:[C11H13O6-2H]+;243.1294:[C12H17O5+H]+H+;309.205:[C18H29O4]+;321.2108:[C19H30O4-H]+;322.2118:[C19H30O4]+;327.2227:[C18H28O5+2H]+H+;336.1857:[C19H26O5+H]+H+;339.2202:[C19H30O5]+H+;340.2239:[C19H30O5+H]+H+;353.1952:[C19H27O6+H]+H+;354.1964:[C19H28O6+H]+H+ UHFFFAOYSA GVSRLFWWDZXDPH 493.26352902882894 57.0703_19.0;71.0844_11.2;83.0856_11.2;93.0697_11.5;95.018_22.2;95.0853_24.4;97.1009_10.5;99.0446_11.0;109.101_21.0;124.0492_9.7;133.0324_11.2;139.0754_11.5;151.042_14.9;152.0001_12.4;165.0058_31.7;185.0486_10.0;197.0764_17.8;208.0599_11.7;209.1205_10.7;223.1305_12.2;227.1291_12.4;239.0431_10.7;243.1294_10.5;309.205_9.7;321.2108_292.4;322.2118_65.8;327.2227_12.9;336.1857_41.4;339.2202_999.0;340.2239_175.4;353.1952_11.2;354.1964_177.9 32 71 1480 1480_CNP0147756 0.9652416224407575 0.9053411797339168 InChI=1S/C20H30O6/c1-12(17(22)23)7-9-26-16-6-8-19(4)11-14(21)13(18(2,3)24)10-15(19)20(16,5)25/h7,10,15-16,24-25H,6,8-9,11H2,1-5H3,(H,22,23) 796.0;908.0;1756.0;1392.0;1592.0;1756.0;708.0;1856.0;696.0;1244.0;1144.0;1656.0;1756.0;360.0;896.0;348.0;448.0;1056.0;908.0;1044.0;696.0;796.0;448.0 2 57.0703:[C][C]=[C][C];71.0844:[C]([C])[C]([C])[C];83.0856:[C]([C])C([C])([C])[C];85.1005:[C]([C])C([C])([C])[C];93.0697:[C]([C])C([C])([C])[C][C];95.018:C(=[C])([C]=O)[C]([C])[O];95.0853:[C]([C])C([C])([C])[C][C];97.1009:[C]([C])C([C])([C])[C][C];99.0446:[C][C]=C([C])C(=O)[O];124.0492:[C]([C]=C([C])[C]=O)O[C][C];139.0754:C(=[C][C])(C([C])=O)C([C])([C])[O];197.0764:[C]([C]=C([C])C(=O)[O])O[C]C([C])([C][C])[O];209.1205:[C]1[C][C](C([C])([C]2[C]=[C]C([C]C12[C])=O)[O])[O];223.1305:[C]1[C][C](C([C])([C]2[C]=[C]C([C]C12[C])=O)[O])O[C];227.1291:[C]1[C][C](C([C])([C][C]1[C])[O])O[C][C]=[C]C(=O)[O];309.205:[C]1[C][C](C([C])([C]2[C]=C(C([C]C12[C])=O)[C]([C])[O])[O])O[C][C]=[C][C];321.2108:[C]1[C][C](C([C])([C]2[C]=C(C([C]C12[C])=O)C([C])([C])[O])[O])O[C][C]=[C][C];322.2118:[C]1[C][C](C([C])([C]2[C]=C(C([C]C12[C])=O)C([C])([C])[O])[O])O[C][C]=[C][C];336.1857:[C]1[C][C](C([C])([C]2[C]=C(C([C]C12[C])=O)C([C])([C])[O])[O])O[C][C]=[C][C]=O;339.2202:[C]1[C][C](C([C])([C]([C]=[C]C([C])([C])[O])C1([C])[C])[O])O[C][C]=C([C])C(=O)[O];340.2239:[C]1[C][C](C([C])([C]([C]=[C]C([C])([C])[O])C1([C])[C])[O])O[C][C]=C([C])C(=O)[O];353.1952:[C]1[C][C](C([C])([C]2[C]=C(C([C]C12[C])=O)C([C])([C])[O])[O])O[C][C]=[C]C(=O)[O];354.1964:[C]([C]=C([C])C(=O)[O])O[C]C([C])([C]1[C]=C(C([C]C1([C])[C])=O)C([C])([C])[O])[O] 366.20423868 CNP0217824 C20H30O6 57.0703:[C4H6+2H]+H+;71.0844:[C5H9+H]+H+;83.0856:[C6H10]+H+;85.1005:[C6H10+2H]+H+;93.0697:[C7H11-2H]+;95.018:[C5H5O2-2H]+;95.0853:[C7H11]+;97.1009:[C7H11+H]+H+;99.0446:[C5H7O2]+;124.0492:[C7H8O2]+;139.0754:[C8H11O2]+;197.0764:[C10H14O4-H]+;209.1205:[C12H16O3]+H+;223.1305:[C13H18O3]+H+;227.1291:[C12H17O4+H]+H+;309.205:[C18H26O4+2H]+H+;321.2108:[C19H28O4]+H+;322.2118:[C19H28O4+H]+H+;336.1857:[C19H25O5+2H]+H+;339.2202:[C19H30O5]+H+;340.2239:[C19H30O5+H]+H+;353.1952:[C19H27O6+H]+H+;354.1964:[C19H28O6+H]+H+ UHFFFAOYSA URWKCOVDISSFRR 488.23960163071257 57.0703_19.0;71.0844_11.2;83.0856_11.2;85.1005_17.5;93.0697_11.5;95.018_22.2;95.0853_24.4;97.1009_10.5;99.0446_11.0;124.0492_9.7;139.0754_11.5;197.0764_17.8;209.1205_10.7;223.1305_12.2;227.1291_12.4;309.205_9.7;321.2108_292.4;322.2118_65.8;336.1857_41.4;339.2202_999.0;340.2239_175.4;353.1952_11.2;354.1964_177.9 23 71 1480 1480_CNP0217824 0.9580867448017485 0.8993358887582085 InChI=1S/C20H30O6/c1-12-4-5-14-18(2,8-7-15(22)19(14,3)11-21)13(12)6-9-20(25)16(23)10-26-17(20)24/h6,9,13-16,21-23,25H,1,4-5,7-8,10-11H2,2-3H3 712.0;1492.0;1508.0;1244.0;1044.0;1504.0;1144.0;1056.0;1244.0;1144.0;1504.0;1244.0;1044.0;1144.0;1504.0;1244.0;696.0;1492.0;1604.0;1404.0;1592.0;1492.0;696.0;808.0;708.0;1520.0;448.0;708.0;808.0;448.0 2 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366.20423868 CNP0211287 C20H30O6 57.0703:[C4H7+H]+H+;83.0856:[C6H8+2H]+H+;91.0545:[C7H9-2H]+;93.0697:[C7H9]+;95.018:[C5H4O2-H]+;95.0853:[C7H9+H]+H+;99.0446:[C5H7O2]+;105.0695:[C8H11-2H]+;109.101:[C8H11+H]+H+;124.0492:[C7H6O2+H]+H+;139.0754:[C8H13O2-2H]+;147.1144:[C11H15]+;149.1314:[C11H15+H]+H+;151.042:[C8H8O3-H]+;159.1159:[C12H17-2H]+;197.0764:[C10H12O4]+H+;208.0599:[C11H13O4-H]+;209.1205:[C12H14O3+2H]+H+;223.1305:[C13H18O3]+H+;227.1291:[C12H16O4+2H]+H+;243.1294:[C12H17O5+H]+H+;309.205:[C18H28O4]+H+;321.2108:[C19H30O4-H]+;322.2118:[C19H30O4]+;327.2227:[C18H28O5+2H]+H+;336.1857:[C19H26O5+H]+H+;339.2202:[C19H30O5]+H+;340.2239:[C19H30O5+H]+H+;353.1952:[C19H27O6+H]+H+;354.1964:[C19H28O6+H]+H+ UHFFFAOYSA YBXSJCQVCODUEQ 485.0010204866206 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57.0703:[C]([C])[C][C];71.0844:[C]([C][C])[C][C];83.0856:[C]([C])[C]([C])[C][C];85.1005:[C]([C])[C]([C])[C][C];95.018:C1(=[C])[C][C]OC1=O;95.0853:[C]([C][C][C][C])[C][C];97.1009:[C]([C][C][C][C])[C][C];99.0446:[C]([C])([C])C(=O)O[C];124.0492:C1(=[C])[C]([C])[C]([C])OC1=O;139.0754:[C]([C])[C]([C])C(=O)O[C][C][C];151.042:C1(=[C])[C]([C]C([C])=O)[C]OC1=O;152.0001:C1(=[C])[C][C]([C]O[C]=O)OC1=O;165.0058:C1(=[C])[C]([C])[C]([C]O[C]=O)OC1=O;197.0764:[C]([C])[C]([C])C(=O)O[C][C]OC([C]=[C])=O;208.0599:[C]([C])([C])C(=O)O[C][C]1[C]([C])C(=[C])C(=O)O1;209.1205:[C]([C][C])[C]([C])C([C][C]1C(=[C])C(=O)O[C]1)=O;223.1305:[C]([C][C]C([C])([C][C]1[C]C(=[C])C(=O)O1)[O])[C][C];227.1291:[C]([C][C]C([C])([C]OC([C][C])=O)[O])[C]([C])[C]=O;239.0431:C1(=[C])[C]([C][C]=O)[C]([C]([C]([C])[O])O[C]=O)OC1=O;243.1294:[C]([C])[C]([C])C(=O)O[C]([C]OC([C]=[C])=O)[C]([C])[O];309.205:[C]([C])[C]([C])C(=O)O[C]C([C])([C][C][C][C]([C])C([C][C][C]=[C])=O)[O];321.2108:[C]([C])[C]([C])C(=O)O[C]1[C][C]([C]C([C]([C])[C][C][C]C1([C])[O])=O)[C]=[C];322.2118:[C]([C])[C]([C])C(=O)O[C]1[C][C]([C]C([C]([C])[C][C][C]C1([C])[O])=O)[C]=[C];327.2227:[C]([C])[C]([C])C(=O)O[C]([C]1[C]([C])[C]C(=O)O1)C([C])([C][C][C][C][C])[O];336.1857:[C]1[C][C][C]([C])[C]([C]2[C]([C]C([C]1[C])=O)C(=[C])C(=O)O2)OC([C]([C])[C])=O;339.2202:[C]([C])[C]([C])C(=O)O[C]([C]1[C]([C])C(=[C])C(=O)O1)C([C])([C][C][C][C][C])[O];340.2239:[C]([C])[C]([C])C(=O)O[C]([C]1[C]([C])C(=[C])C(=O)O1)C([C])([C][C][C][C][C])[O];353.1952:[C]1[C][C]C([C])([C]([C]2[C]([C]C([C]1[C])=O)C(=[C])C(=O)O2)OC([C]([C])[C])=O)[O];354.1964:[C]([C])[C]([C])C(=O)O[C]1[C]2[C]([C]C([C]([C])[C][C][C]C1([C])[O])=O)[C]C(=O)O2 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366.20423868 CNP0432544 C20H30O6 57.0703:[C4H8]+H+;71.0844:[C5H10]+H+;83.0856:[C6H9+H]+H+;85.1005:[C6H10+2H]+H+;93.0697:[C7H11-2H]+;95.018:[C5H4O2-H]+;95.0853:[C7H12-H]+;97.1009:[C7H12]+H+;99.0446:[C5H8O2-H]+;105.0695:[C8H11-2H]+;109.101:[C8H13]+;124.0492:[C7H10O2-2H]+;139.0754:[C8H10O2]+H+;151.042:[C8H7O3]+;197.0764:[C10H12O4]+H+;208.0599:[C11H13O4-H]+;209.1205:[C12H18O3-H]+;223.1305:[C13H18O3]+H+;227.1291:[C12H18O4]+H+;243.1294:[C12H19O5]+;309.205:[C18H29O4]+;321.2108:[C19H28O4]+H+;322.2118:[C19H30O4]+;327.2227:[C18H28O5+2H]+H+;336.1857:[C19H25O5+2H]+H+;339.2202:[C19H30O5]+H+;340.2239:[C19H30O5+H]+H+;353.1952:[C19H27O6+H]+H+;354.1964:[C19H28O6+H]+H+ UHFFFAOYSA OXNODORDLBXSQH 481.7565151523304 57.0703_19.0;71.0844_11.2;83.0856_11.2;85.1005_17.5;93.0697_11.5;95.018_22.2;95.0853_24.4;97.1009_10.5;99.0446_11.0;105.0695_11.2;109.101_21.0;124.0492_9.7;139.0754_11.5;151.042_14.9;197.0764_17.8;208.0599_11.7;209.1205_10.7;223.1305_12.2;227.1291_12.4;243.1294_10.5;309.205_9.7;321.2108_292.4;322.2118_65.8;327.2227_12.9;336.1857_41.4;339.2202_999.0;340.2239_175.4;353.1952_11.2;354.1964_177.9 29 71 1480 1480_CNP0432544 0.9501850137380358 0.890604884844194 InChI=1S/C20H30O6/c1-5-12(2)11-24-16-9-19(4)6-7-20(23,26-19)14(10-21)8-15-17(16)13(3)18(22)25-15/h8,12,15-17,21,23H,3,5-7,9-11H2,1-2,4H3 712.0;348.0;360.0;796.0;796.0;1056.0;1156.0;1044.0;796.0;1504.0;1404.0;1144.0;1144.0;796.0;960.0;1168.0;1168.0;1156.0;808.0;708.0;1520.0;448.0;708.0;808.0;448.0 2 57.0703:[C]([C])[C][C];71.0844:[C]([C])[C]([C])[C];95.018:C1(=[C])[C][C]OC1=O;99.0446:[C]1[C][C]([C])O[C]1[O];124.0492:C1(=[C])[C]([C]OC1=O)[C][C];133.0324:C1(=[C])[C][C]([C]=[C][C])OC1=O;139.0754:[C]1[C]C([C])([C])OC1([C]=[C])[O];151.042:C1(=[C])[C][C]([C]=[C][C][O])OC1=O;171.0342:C(=[C][C]O[C]=O)([C][O])C([C])([O])[O];185.0486:[C](=[C])C(=O)O[C][C]=C([C][O])[C]([O])[O];197.0764:C1(=[C])[C]([C]([C]=[C][C][O])OC1=O)[C]O[C];208.0599:C1(=[C])[C]([C]([C]=[C][C][O])OC1=O)[C]([C])O[C];209.1205:[C]([C])[C]([C])[C]O[C]([C])[C]1C(=[C])C(=O)O[C]1;223.1305:[C]([C])[C]([C])[C]O[C]([C])[C]1C(=[C])C(=O)O[C]1[C];227.1291:[C]1[C]C2([C])[C][C]([C][C][C]=C([C][O])C1([O])O2)[O];243.1294:[C]1[C]C2([C])[C][C]([C][C]([C]=C([C][O])C1([O])O2)[O])[O];309.205:[C]1[C]C2([C])[C][C]([C]([C]=[C])[C][C]=C([C][O])C1([O])O2)O[C][C]([C])[C];321.2108:[C]([C])[C]([C])[C]O[C]1[C]C2([C])[C][C]C(C(=[C][C][C]1[C]=[C])[C][O])([O])O2;322.2118:[C]([C])[C]([C])[C]O[C]1[C]C2([C])[C][C]C(C(=[C][C][C]1[C]=[C])[C][O])([O])O2;327.2227:[C]([C])[C]([C])[C]O[C]1[C]C2([C])[C][C]C(C(=[C][C]([C]1[C])[O])[C][O])([O])O2;336.1857:[C]([C])[C]([C])[C]O[C]1[C]C2([C])[C][C]C([C]=[C][C]3[C]1C(=[C])C(=O)O3)([O])O2;339.2202:[C]([C])[C]([C])[C]O[C]1[C]C2([C])[C][C]C(C(=[C][C]([C]1[C]=[C])[O])[C][O])([O])O2;340.2239:[C]([C])[C]([C])[C]O[C]1[C]C2([C])[C][C]C(C(=[C][C]([C]1[C]=[C])[O])[C][O])([O])O2;353.1952:[C]1[C]C2([C])[C][C]([C]3C(=[C])C(=O)O[C]3[C]=C([C][O])C1([O])O2)O[C][C]([C])[C];354.1964:[C]([C])[C]([C])[C]O[C]1[C]C2([C])[C][C]C(C(=[C][C]3[C]1[C]C(=O)O3)[C][O])([O])O2 366.20423868 CNP0196658 C20H30O6 57.0703:[C4H9]+;71.0844:[C5H11]+;95.018:[C5H4O2-H]+;99.0446:[C5H8O2-H]+;124.0492:[C7H7O2]+H+;133.0324:[C8H6O2-H]+;139.0754:[C8H11O2]+;151.042:[C8H8O3-H]+;171.0342:[C7H8O5-H]+;185.0486:[C8H8O5]+H+;197.0764:[C10H11O4+H]+H+;208.0599:[C11H13O4-H]+;209.1205:[C12H18O3-H]+;223.1305:[C13H19O3]+;227.1291:[C12H17O4+H]+H+;243.1294:[C12H17O5+H]+H+;309.205:[C18H27O4+H]+H+;321.2108:[C19H30O4-H]+;322.2118:[C19H30O4]+;327.2227:[C18H28O5+2H]+H+;336.1857:[C19H26O5+H]+H+;339.2202:[C19H30O5]+H+;340.2239:[C19H30O5+H]+H+;353.1952:[C19H27O6+H]+H+;354.1964:[C19H28O6+H]+H+ UHFFFAOYSA PCHLUXXZPOQAHL 480.29249516132 57.0703_19.0;71.0844_11.2;95.018_22.2;99.0446_11.0;124.0492_9.7;133.0324_11.2;139.0754_11.5;151.042_14.9;171.0342_11.9;185.0486_10.0;197.0764_17.8;208.0599_11.7;209.1205_10.7;223.1305_12.2;227.1291_12.4;243.1294_10.5;309.205_9.7;321.2108_292.4;322.2118_65.8;327.2227_12.9;336.1857_41.4;339.2202_999.0;340.2239_175.4;353.1952_11.2;354.1964_177.9 25 71 1480 1480_CNP0196658 0.9519734953450558 0.8894183678569565 InChI=1S/C20H30O6/c1-10(2)9-13(21)24-18-17-14(12(4)19(23)25-17)15(22)16-11(3)7-6-8-20(18,5)26-16/h10-11,14-18,22H,4,6-9H2,1-3,5H3 712.0;348.0;696.0;1404.0;1504.0;796.0;1404.0;1044.0;1516.0;1244.0;1144.0;1244.0;1144.0;1144.0;1156.0;1268.0;1244.0;1044.0;1044.0;1404.0;1156.0;808.0;708.0;1520.0;696.0;708.0;808.0;448.0 2 57.0703:[C]([C])([C])[C];71.0844:[C]([C][C])[C][C];83.0856:[C]([C][C])[C]([C])[C];85.1005:[C]([C][C])[C]([C])[C];95.018:C1(=[C])[C][C]OC1=O;97.1009:[C]([C][C][C][C])[C][C];99.0446:[C]([C])[C]C(=O)O[C];109.101:[C]([C][C][C][C])[C]([C])[C];139.0754:[C]1[C][C][C]([C])O[C]([C]1)[C][O];152.0001:C1(=[C])[C][C]([C]O[C]=O)OC1=O;165.0058:C1(=[C])[C][C]([C]OC([C])=O)OC1=O;185.0486:C1(=[C])[C]([C][O])[C]([C]O[C]=O)OC1=O;197.0764:[C]([C])[C]C(=O)O[C][C]1[C]C(=[C])C(=O)O1;208.0599:C1(=[C])[C]2[C]([C]OC([C])([C])[C][C]2OC1=O)[O];209.1205:[C]1[C][C]C2([C])[C]([C][C][C]([C]([C]1[C])O2)[O])[O];223.1305:[C]1[C][C]C([C])([C]OC([C][C][C])=O)O[C][C]1[C];227.1291:[C]1[C][C]C([C])([C]OC([C])=O)O[C]([C]1[C])[C][O];239.0431:C1(=[C])[C]2[C]([C]O[C]([C])[C]([C]2OC1=O)O[C]=O)[O];243.1294:[C]([C])C([C])([C]([C]O[C]=O)OC([C][C]([C])[C])=O)[O];309.205:[C]1[C][C]C2([C])[C]([C][C]([C]=[C])[C]([C]([C]1[C])O2)[O])OC([C][C][C])=O;321.2108:[C]1[C][C]C2([C])[C]([C][C]([C]=[C])[C]([C]([C]1[C])O2)[O])OC([C][C]([C])[C])=O;322.2118:[C]1[C][C]C2([C])[C]([C][C]([C]=[C])[C]([C]([C]1[C])O2)[O])OC([C][C]([C])[C])=O;327.2227:[C]1[C][C]C2([C])[C]([C]([C]([C])[C]([C]([C]1[C])O2)[O])[O])OC([C][C]([C])[C])=O;336.1857:[C]1[C][C]C([C])([C]([C]2[C]C(=[C])C(=O)O2)OC([C][C]([C])[C])=O)O[C][C]1[C];339.2202:[C]1[C][C]C2([C])[C]([C]([C]([C]=[C])[C]([C]([C]1[C])O2)[O])[O])OC([C][C]([C])[C])=O;340.2239:[C]1[C][C]C2([C])[C]([C]([C]([C]=[C])[C]([C]([C]1[C])O2)[O])[O])OC([C][C]([C])[C])=O;353.1952:[C]1[C][C]C2([C])[C]([C]3[C](C(=[C])C(=O)O3)[C]([C]([C]1[C])O2)[O])OC([C][C][C])=O;354.1964:[C]1[C][C]C2([C])[C]([C]3[C]([C]C(=O)O3)[C]([C]([C]1[C])O2)[O])OC([C][C]([C])[C])=O 366.20423868 CNP0006156 C20H30O6 57.0703:[C4H9]+;71.0844:[C5H10]+H+;83.0856:[C6H11]+;85.1005:[C6H11+H]+H+;95.018:[C5H4O2-H]+;97.1009:[C7H13]+;99.0446:[C5H7O2]+;109.101:[C8H14-H]+;139.0754:[C8H13O2-2H]+;152.0001:[C7H5O4-H]+;165.0058:[C8H7O4-2H]+;185.0486:[C8H7O5+H]+H+;197.0764:[C10H11O4+H]+H+;208.0599:[C11H13O4-H]+;209.1205:[C12H19O3-2H]+;223.1305:[C13H21O3-2H]+;227.1291:[C12H19O4]+;239.0431:[C11H11O6]+;243.1294:[C12H18O5]+H+;309.205:[C18H27O4+H]+H+;321.2108:[C19H30O4-H]+;322.2118:[C19H30O4]+;327.2227:[C18H28O5+2H]+H+;336.1857:[C19H28O5]+;339.2202:[C19H30O5]+H+;340.2239:[C19H30O5+H]+H+;353.1952:[C19H27O6+H]+H+;354.1964:[C19H28O6+H]+H+ UHFFFAOYSA DTEQAWCMFIXGNE 479.6526208309077 57.0703_19.0;71.0844_11.2;83.0856_11.2;85.1005_17.5;95.018_22.2;97.1009_10.5;99.0446_11.0;109.101_21.0;139.0754_11.5;152.0001_12.4;165.0058_31.7;185.0486_10.0;197.0764_17.8;208.0599_11.7;209.1205_10.7;223.1305_12.2;227.1291_12.4;239.0431_10.7;243.1294_10.5;309.205_9.7;321.2108_292.4;322.2118_65.8;327.2227_12.9;336.1857_41.4;339.2202_999.0;340.2239_175.4;353.1952_11.2;354.1964_177.9 28 71 1480 1480_CNP0006156 0.9481257667592176 0.8882872747554952 InChI=1S/C20H30O6/c1-17(6-3-7-18(2,16(24)25)15(17)9-21)14-5-4-13-8-19(14,11-22)10-20(13,26)12-23/h9,11,13-15,23,26H,3-8,10,12H2,1-2H3,(H,24,25) 796.0;1144.0;1144.0;796.0;796.0;1156.0;1592.0;796.0;696.0;348.0;448.0;1044.0;1492.0;448.0;1044.0;448.0;448.0 2 57.0703:[C]([C])[C][C];71.0844:[C]([C][C])[C][C];95.018:[C]([C]=O)[C]([C])[C]=O;99.0446:[C]([C])[C]([C])C(=O)[O];124.0492:[C]1([C])[C][C]([C][C]1[O])[C]=O;139.0754:[C][C][C]1[C][C]([C][C]1[O])[C]=O;209.1205:[C]1[C][C]C([C])([C]([C]=O)C1([C])[C][C])C(=O)[O];223.1305:[C]1[C][C]2[C]C([C]C2([C][O])[O])([C]=O)[C]1[C]([C])[C];227.1291:[C]1[C]C([C]C1([C][O])[O])([C]=O)[C][C]([C])[C][C]=O;309.205:[C]1[C][C]2[C][C]([C]C2([C][O])[O])[C]1C3([C])[C][C][C]C([C])([C]3)C(=O)[O];321.2108:[C]1[C][C]2[C]C([C]C2([C][O])[O])([C]=O)[C]1C3([C])[C][C][C][C]([C])[C]3[C]=O;322.2118:[C]1[C][C]2[C]C([C]C2([C][O])[O])([C]=O)[C]1C3([C])[C][C][C][C]([C])[C]3[C]=O;327.2227:[C]([C][C]([C])C([C])([C][O])[O])[C]C([C])([C])[C]([C]=O)C([C])([C][C])C(=O)[O];336.1857:[C]1[C][C]2[C]C([C]C2([C][O])[O])([C]=O)[C]1C3([C])[C][C][C]C([C])([C]3)C(=O)[O];339.2202:[C]1[C][C]2[C]C([C]C2([C][O])[O])([C]=O)[C]1C3([C])[C][C][C]C([C])([C]3)C(=O)[O];353.1952:[C]1[C][C]2[C]C([C]C2([C][O])[O])([C]=O)[C]1[C]3[C][C][C]C([C])([C]3[C]=O)C(=O)[O];354.1964:[C]1[C][C]C([C])([C]([C]=O)C1([C])[C]([C])C2([C][C]C([C]2)([C][O])[O])[C]=O)C(=O)[O] 366.20423868 CNP0159160 C20H30O6 57.0703:[C4H7+H]+H+;71.0844:[C5H9+H]+H+;95.018:[C5H4O2-H]+;99.0446:[C5H8O2-H]+;124.0492:[C7H8O2]+;139.0754:[C8H10O2]+H+;209.1205:[C12H18O3-H]+;223.1305:[C13H20O3-H]+;227.1291:[C12H16O4+2H]+H+;309.205:[C18H28O4]+H+;321.2108:[C19H28O4]+H+;322.2118:[C19H28O4+H]+H+;327.2227:[C18H29O5+H]+H+;336.1857:[C19H29O5-H]+;339.2202:[C19H29O5+H]+H+;353.1952:[C19H27O6+H]+H+;354.1964:[C19H28O6+H]+H+ UHFFFAOYSA WUQGYBKYEFNLES 479.0426359350179 57.0703_19.0;71.0844_11.2;95.018_22.2;99.0446_11.0;124.0492_9.7;139.0754_11.5;209.1205_10.7;223.1305_12.2;227.1291_12.4;309.205_9.7;321.2108_292.4;322.2118_65.8;327.2227_12.9;336.1857_41.4;339.2202_999.0;353.1952_11.2;354.1964_177.9 17 71 1480 1480_CNP0159160 0.9419904923447115 0.887259857028039 InChI=1S/C20H30O6/c1-12-7-5-8-19(3,26-23)9-6-10-20(4)15(25-20)11-14-13(2)18(22)24-17(14)16(12)21/h6,9,12,14-17,21,23H,2,5,7-8,10-11H2,1,3-4H3 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57.0703:[C]([C])[C][C];71.0844:[C]([C][C])[C][C];83.0856:[C]([C])[C]([C])[C]=[C];85.1005:[C][C][C][C]([C])[C];93.0697:[C]([C])[C]([C])[C]=[C][C];95.018:C1(=[C])[C][C]OC1=O;95.0853:[C]([C])[C]([C])[C]=[C][C];97.1009:[C]([C][C][C][C])[C][C];99.0446:[C](=[C])C([C])([C])O[O];109.101:[C][C][C][C]([C])[C]=[C][C];124.0492:C1(=[C])[C]([C])[C]([C])OC1=O;139.0754:[C](=[C][C]C1([C])[C]O1)[C]([C])[O];151.042:C1(=[C])[C]([C][C]2[C]O2)[C]OC1=O;189.044:[C]=[C][C][C]1[C]([C][C]2C(=[C])C(=O)O[C]2)O1;197.0764:C1(=[C])[C]([C][C]2[C]([C])O2)[C]([C][O])OC1=O;208.0599:C1(=[C])[C]([C][C]2[C]([C])O2)[C]([C]([C])[O])OC1=O;209.1205:[C]([C][C])[C]([C])[C]([C]1[C]([C])C(=[C])C(=O)O1)[O];223.1305:[C]([C][C][C][C])[C]([C])[C]([C]1[C]C(=[C])C(=O)O1)[O];227.1291:[C]([C])([C])[C]([C]([C][C][C]1C([C])([C])O1)O[C]=O)[O];243.1294:[C]([C][C][C]([C])O[O])[C]([C])[C]([C]OC([C]=[C])=O)[O];309.205:[C]([C][C]C([C])([C]=[C][C]C1([C])[C]([C][C][C]=[C])O1)O[O])[C]([C])[C][O];321.2108:[C]1[C][C]C([C])([C]=[C][C]C2([C])[C]([C][C]([C]=[C])[C][C]([C]1[C])[O])O2)O[O];322.2118:[C]1[C][C]C([C])([C]=[C][C]C2([C])[C]([C][C]([C]=[C])[C][C]([C]1[C])[O])O2)O[O];327.2227:[C]1[C][C]C([C])([C]=[C][C]C2([C])[C]([C][C]([C])[C]([C]([C]1[C])[O])[O])O2)O[O];336.1857:[C]1[C][C]C([C])([C]=[C][C]C2([C])[C]([C][C]3C(=[C])C(=O)O[C]3[C]([C]1)[O])O2)[O];339.2202:[C]1[C][C]C([C])([C]=[C][C]C2([C])[C]([C][C]([C]=[C])[C]([C]([C]1[C])[O])[O])O2)O[O];340.2239:[C]1[C][C]C([C])([C]=[C][C]C2([C])[C]([C][C]([C]=[C])[C]([C]([C]1[C])[O])[O])O2)O[O];353.1952:[C]1[C][C]C([C])([C]=[C][C]C2([C])[C]([C][C]3C(=[C])C(=O)O[C]3[C]([C]1)[O])O2)O[O];354.1964:[C]1[C][C]C([C])([C]=[C][C]C2([C])[C]([C][C]3[C]C(=O)O[C]3[C]([C]1[C])[O])O2)O[O] 366.20423868 CNP0436048 C20H30O6 57.0703:[C4H8]+H+;71.0844:[C5H10]+H+;83.0856:[C6H9+H]+H+;85.1005:[C6H10+2H]+H+;93.0697:[C7H11-2H]+;95.018:[C5H4O2-H]+;95.0853:[C7H11]+;97.1009:[C7H13]+;99.0446:[C5H8O2-H]+;109.101:[C8H13]+;124.0492:[C7H6O2+H]+H+;139.0754:[C8H10O2]+H+;151.042:[C8H7O3]+;189.044:[C11H11O3-2H]+;197.0764:[C10H12O4]+H+;208.0599:[C11H13O4-H]+;209.1205:[C12H18O3-H]+;223.1305:[C13H19O3]+;227.1291:[C12H18O4]+H+;243.1294:[C12H19O5]+;309.205:[C18H29O4]+;321.2108:[C19H30O4-H]+;322.2118:[C19H30O4]+;327.2227:[C18H28O5+2H]+H+;336.1857:[C19H25O5+2H]+H+;339.2202:[C19H30O5]+H+;340.2239:[C19H30O5+H]+H+;353.1952:[C19H27O6+H]+H+;354.1964:[C19H28O6+H]+H+ UHFFFAOYSA YCVXVTQESRNCDE 478.4885619205023 57.0703_19.0;71.0844_11.2;83.0856_11.2;85.1005_17.5;93.0697_11.5;95.018_22.2;95.0853_24.4;97.1009_10.5;99.0446_11.0;109.101_21.0;124.0492_9.7;139.0754_11.5;151.042_14.9;189.044_14.1;197.0764_17.8;208.0599_11.7;209.1205_10.7;223.1305_12.2;227.1291_12.4;243.1294_10.5;309.205_9.7;321.2108_292.4;322.2118_65.8;327.2227_12.9;336.1857_41.4;339.2202_999.0;340.2239_175.4;353.1952_11.2;354.1964_177.9 29 71 1480 1480_CNP0436048 0.948008808087415 0.8862495589342382 InChI=1S/C20H30O6/c1-12-5-4-6-15(11-22)9-17-19(14(3)20(24)26-17)16(7-12)25-18(23)8-13(2)10-21/h5,9,13-14,16-17,19,21-22H,4,6-8,10-11H2,1-3H3 796.0;808.0;696.0;1144.0;1044.0;1408.0;1056.0;1156.0;696.0;1156.0;1144.0;1144.0;1044.0;1244.0;1044.0;1144.0;1044.0;696.0;1156.0;696.0;1044.0;808.0;708.0;1604.0;448.0;708.0;808.0;448.0 2 57.0703:[C]([C])([C])[C];83.0856:[C]([C][C])=C([C])[C];91.0545:[C]([C][C][C]=[C])=[C][C];93.0697:[C]([C][C][C]=[C])=[C][C];95.018:[C]1([C])[C][C]C(=O)O1;95.0853:[C]([C][C])=C([C])[C][C];97.1009:[C]([C][C])=C([C])[C][C];99.0446:[C]1([C])[C][C]OC1=O;105.0695:[C]([C][C]C(=[C])[C])=[C][C];109.101:[C]([C][C][C]=[C])=C([C])[C];124.0492:C([C])(=[C])[C][C]OC([C])=O;139.0754:[C]([C])=C([C])[C][C]OC([C])=O;151.042:C([C])(=[C][C]1[C][C]C(=O)O1)[C][O];197.0764:[C]([C])[C]C(=O)O[C][C]1[C]([C])C(=O)O[C]1;208.0599:C([C])(=[C])[C][C]([C]1[C]([C])C(=O)O[C]1)O[C]=O;209.1205:[C]([C][C]C(=[C])[C][O])=C([C])[C][C]OC([C])=O;223.1305:[C]([C][C]C(=[C][C]1[C][C]([C])C(=O)O1)[C][O])=[C][C];227.1291:[C]([C])C(=[C][C]1[C]([C]([C])C(=O)O1)[C]([C])[O])[C][O];243.1294:[C]([C])([C]C(=O)O[C]([C])[C]1[C]([C])C(=O)O[C]1)[C][O];309.205:[C]([C][C]C(=[C])[C][O])=C([C])[C][C]([C][C][C])OC([C][C]([C])[C][O])=O;321.2108:[C]=1[C][C]C(=[C][C][C]([C][C])[C]([C]C1[C])OC([C][C]([C])[C][O])=O)[C][O];322.2118:[C]=1[C][C]C(=[C][C][C]([C][C])[C]([C]C1[C])OC([C][C]([C])[C][O])=O)[C][O];327.2227:C([C])(=[C])[C][C]([C]([C][C])[C]([C]=C([C])[C][O])[O])OC([C][C]([C])[C][O])=O;336.1857:[C]=1[C][C]C(=[C][C]2[C]([C]([C])C(=O)O2)[C]([C]C1[C])OC([C][C][C])=O)[C][O];339.2202:[C]=1[C][C]C(=[C][C]([C]([C][C])[C]([C]C1[C])OC([C][C]([C])[C][O])=O)[O])[C][O];340.2239:[C]=1[C][C]C(=[C][C]([C]([C][C])[C]([C]C1[C])OC([C][C]([C])[C][O])=O)[O])[C][O];353.1952:[C]=1[C][C]C(=[C][C]2[C]([C]([C])C(=O)O2)[C]([C][C]1)OC([C][C]([C])[C][O])=O)[C][O];354.1964:C([C])(=[C])[C][C]([C]1[C]([C])C(=O)O[C]1[C]=C([C])[C][O])OC([C][C]([C])[C][O])=O 366.20423868 CNP0160815 C20H30O6 57.0703:[C4H7+H]+H+;83.0856:[C6H10]+H+;91.0545:[C7H8-H]+;93.0697:[C7H8]+H+;95.018:[C5H4O2-H]+;95.0853:[C7H11]+;97.1009:[C7H11+H]+H+;99.0446:[C5H6O2]+H+;105.0695:[C8H10-H]+;109.101:[C8H11+H]+H+;124.0492:[C7H9O2-H]+;139.0754:[C8H11O2]+;151.042:[C8H9O3-2H]+;197.0764:[C10H13O4]+;208.0599:[C11H13O4-H]+;209.1205:[C12H17O3]+;223.1305:[C13H18O3]+H+;227.1291:[C12H17O4+H]+H+;243.1294:[C12H18O5]+H+;309.205:[C18H29O4]+;321.2108:[C19H30O4-H]+;322.2118:[C19H30O4]+;327.2227:[C18H28O5+2H]+H+;336.1857:[C19H26O5+H]+H+;339.2202:[C19H30O5]+H+;340.2239:[C19H30O5+H]+H+;353.1952:[C19H27O6+H]+H+;354.1964:[C19H28O6+H]+H+ UHFFFAOYSA TZWLJFAUVXXQDV 477.9437203183667 57.0703_19.0;83.0856_11.2;91.0545_9.7;93.0697_11.5;95.018_22.2;95.0853_24.4;97.1009_10.5;99.0446_11.0;105.0695_11.2;109.101_21.0;124.0492_9.7;139.0754_11.5;151.042_14.9;197.0764_17.8;208.0599_11.7;209.1205_10.7;223.1305_12.2;227.1291_12.4;243.1294_10.5;309.205_9.7;321.2108_292.4;322.2118_65.8;327.2227_12.9;336.1857_41.4;339.2202_999.0;340.2239_175.4;353.1952_11.2;354.1964_177.9 28 71 1480 1480_CNP0160815 0.9470462646825362 0.8853482789598405 InChI=1S/C20H30O6/c1-12-5-6-16-20(4,25-16)10-7-14-11-17(24-18(21)13(14)2)19(3,22)9-8-15(12)26-23/h14-17,22-23H,1-2,5-11H2,3-4H3 712.0;1144.0;1616.0;1144.0;1616.0;1256.0;1408.0;1056.0;1156.0;796.0;1404.0;696.0;696.0;1244.0;1042.0;696.0;696.0;796.0;696.0;1044.0;696.0;708.0;1520.0;694.0;708.0;808.0;448.0 2 57.0703:[C][C][C][C];71.0844:[C]([C])[C]([C])[C];83.0856:[C][C][C]([C])[C]=[C];85.1005:[C]([C])[C]([C])[C][C];93.0697:[C][C]C(=[C])[C][C][C];95.018:[C]1[C][C]OC([C]1)=O;95.0853:[C][C]C(=[C])[C][C][C];97.1009:[C][C]C(=[C])[C][C][C];99.0446:C(=[C])([C])[C]([C])O[O];109.101:[C]([C][C]([C])[C]=[C])[C][C];124.0492:C1(=[C])[C]([C])[C][C]OC1=O;139.0754:[C][C][C]1[C][C]OC(C1=[C])=O;151.042:C1(=[C])[C][C][C]([C]([C])[O])OC1=O;208.0599:[C]([C][C][O])C([C])([C]1[C][C]C(=[C])C(=O)O1)[O];209.1205:[C]([C][C]1[C][C]OC(C1=[C])=O)C2([C])[C]([C])O2;223.1305:[C]([C])[C]1C([C])([C][C][C]2[C][C]OC(C2=[C])=O)O1;227.1291:[C]([C]C(=[C])[C]([C][C][C]([C])[O])O[O])[C]1[C]([C])O1;243.1294:[C]([C][C]O[O])C([C])([C]1[C][C]([C])C(=[C])C(=O)O1)[O];309.205:[C]([C]C(=[C])[C]([C][C][C]([C])[O])O[O])[C]1C([C])([C][C][C]([C])[C]=[C])O1;321.2108:[C]([C][C]=[C])[C]1C([C])([C][C][C]2[C][C](C([C])([C][C])[O])OC(C2=[C])=O)O1;322.2118:[C]1[C]C(=[C])[C]([C][C]C([C])([C][C][C]([C][C]C2([C])[C]1O2)[C]=[C])[O])O[O];327.2227:[C]1[C][C][C]([C][C]C([C])([C]([C][C]([C][C]C2([C])[C]1O2)[C]=[C])[O])[O])O[O];336.1857:[C]1[C]C(=[C])[C]([C][C][C]([C]2[C][C]([C][C]C3([C])[C]1O3)C(=[C])C(=O)O2)[O])[O];339.2202:[C]1[C]C(=[C])[C]([C][C]C([C])([C]([C][C]([C][C]C2([C])[C]1O2)[C]=[C])[O])[O])O[O];340.2239:[C]1[C]C(=[C])[C]([C][C]C([C])([C]([C][C]([C][C]C2([C])[C]1O2)[C]=[C])[O])[O])O[O];353.1952:[C]1[C]C(=[C])[C]([C][C][C]([C]2[C][C]([C][C]C3([C])[C]1O3)C(=[C])C(=O)O2)[O])O[O];354.1964:[C]1[C][C][C]([C][C]C([C])([C]2[C][C]([C][C]C3([C])[C]1O3)C(=[C])C(=O)O2)[O])O[O] 366.20423868 CNP0433623 C20H30O6 57.0703:[C4H7+H]+H+;71.0844:[C5H8+2H]+H+;83.0856:[C6H9+H]+H+;85.1005:[C6H10+2H]+H+;93.0697:[C7H11-2H]+;95.018:[C5H4O2-H]+;95.0853:[C7H11]+;97.1009:[C7H11+H]+H+;99.0446:[C5H8O2-H]+;109.101:[C8H12]+H+;124.0492:[C7H8O2]+;139.0754:[C8H10O2]+H+;151.042:[C8H9O3-2H]+;208.0599:[C11H14O4-2H]+;209.1205:[C12H16O3]+H+;223.1305:[C13H18O3]+H+;227.1291:[C12H20O4-H]+;243.1294:[C12H18O5]+H+;309.205:[C18H29O4]+;321.2108:[C19H28O4]+H+;322.2118:[C19H30O4]+;327.2227:[C18H28O5+2H]+H+;336.1857:[C19H25O5+2H]+H+;339.2202:[C19H30O5]+H+;340.2239:[C19H30O5+H]+H+;353.1952:[C19H27O6+H]+H+;354.1964:[C19H28O6+H]+H+ UHFFFAOYSA RKOIXCYVHDILNO 477.4576708758935 57.0703_19.0;71.0844_11.2;83.0856_11.2;85.1005_17.5;93.0697_11.5;95.018_22.2;95.0853_24.4;97.1009_10.5;99.0446_11.0;109.101_21.0;124.0492_9.7;139.0754_11.5;151.042_14.9;208.0599_11.7;209.1205_10.7;223.1305_12.2;227.1291_12.4;243.1294_10.5;309.205_9.7;321.2108_292.4;322.2118_65.8;327.2227_12.9;336.1857_41.4;339.2202_999.0;340.2239_175.4;353.1952_11.2;354.1964_177.9 27 71 1480 1480_CNP0433623 0.9468606033795977 0.8839687772750514 InChI=1S/C20H30O6/c1-6-11(2)18(22)26-16-10-20(5,24)8-7-14(21)12(3)9-15-17(16)13(4)19(23)25-15/h9,11,14-17,21,24H,4,6-8,10H2,1-3,5H3 712.0;348.0;1203.0;1256.0;1504.0;1404.0;796.0;1604.0;1044.0;1056.0;1244.0;1044.0;1144.0;1244.0;1056.0;1044.0;1156.0;1156.0;1068.0;1156.0;1044.0;808.0;708.0;1520.0;696.0;708.0;808.0;448.0 2 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366.20423868 CNP0379263 C20H30O6 57.0703:[C4H9]+;71.0844:[C5H9+H]+H+;83.0856:[C6H8+2H]+H+;91.0545:[C7H8-H]+;93.0697:[C7H8]+H+;95.018:[C5H4O2-H]+;95.0853:[C7H8+2H]+H+;99.0446:[C5H7O2]+;124.0492:[C7H7O2]+H+;139.0754:[C8H13O2-2H]+;151.042:[C8H7O3]+;152.0001:[C7H5O4-H]+;165.0058:[C8H7O4-2H]+;197.0764:[C10H13O4]+;208.0599:[C11H11O4]+H+;209.1205:[C12H15O3+H]+H+;223.1305:[C13H17O3+H]+H+;227.1291:[C12H19O4]+;243.1294:[C12H17O5+H]+H+;309.205:[C18H29O4]+;321.2108:[C19H30O4-H]+;322.2118:[C19H30O4]+;327.2227:[C18H28O5+2H]+H+;336.1857:[C19H28O5]+;339.2202:[C19H30O5]+H+;340.2239:[C19H30O5+H]+H+;353.1952:[C19H27O6+H]+H+;354.1964:[C19H28O6+H]+H+ UHFFFAOYSA ZOEAECGCSDCUAW 476.713722220837 57.0703_19.0;71.0844_11.2;83.0856_11.2;91.0545_9.7;93.0697_11.5;95.018_22.2;95.0853_24.4;99.0446_11.0;124.0492_9.7;139.0754_11.5;151.042_14.9;152.0001_12.4;165.0058_31.7;197.0764_17.8;208.0599_11.7;209.1205_10.7;223.1305_12.2;227.1291_12.4;243.1294_10.5;309.205_9.7;321.2108_292.4;322.2118_65.8;327.2227_12.9;336.1857_41.4;339.2202_999.0;340.2239_175.4;353.1952_11.2;354.1964_177.9 28 71 1480 1480_CNP0379263 0.9481099073686081 0.882419266934072 InChI=1S/C20H30O6/c1-11-5-4-7-20(3)14(26-20)6-8-19(2,23)15-9-12-13(10-21)18(22)25-17(12)16(11)24-15/h11,14-17,21,23H,4-10H2,1-3H3 796.0;696.0;696.0;1404.0;1504.0;1044.0;1516.0;1404.0;1404.0;1516.0;1244.0;1056.0;1592.0;1516.0;696.0;1044.0;1144.0;1244.0;1404.0;1592.0;1156.0;808.0;708.0;1604.0;448.0;708.0;808.0;448.0 2 57.0703:[C]([C])[C][C];71.0844:[C]([C][C])[C][C];83.0856:[C]([C][C])[C]([C])[C];85.1005:[C]([C][C])[C]([C])[C];95.018:C1([C])=[C]C(=O)O[C]1;95.0853:[C]([C])[C]([C])[C][C][C];97.1009:[C]([C][C][C][C])[C][C];99.0446:[C]([C])[C][C]O[C]=O;109.101:[C][C][C][C]([C])[C][C][C];139.0754:[C]([C])C1([C])[C]([C][C][C][O])O1;151.042:C1=2[C][C]O[C][C]1OC(C2[C])=O;152.0001:C1([C][O])=[C][C]([C]O[C])OC1=O;185.0486:[C]([C][C]([C]([C])[O])[O])=C([C][O])C(=O)[O];197.0764:[C]([C])[C]1[C]2C([C][C]O1)=C([C][O])C(=O)O2;208.0599:[C]([C])[C]1[C]2C([C][C]([C]([C])[O])O1)=[C]C(=O)O2;209.1205:[C]([C][C])[C]([C])[C]1[C]2C([C][C]O1)=[C]C(=O)O2;223.1305:[C]1[C][C]C2([C])[C]([C][C]C([C])([C]O[C][C]1)[O])O2;227.1291:[C]([C])[C]1[C](C([C][C](C([C])([C])[O])O1)=[C][C][O])[O];243.1294:[C]([C])[C]([C]1[C]=C([C][O])C(=O)O1)O[C]C([C])([C])[O];309.205:[C]1[C][C]C2([C])[C]([C][C]C([C])([C]3[C]C(=[C][C][O])[C][C]([C]1)O3)[O])O2;321.2108:[C]1[C][C]C2([C])[C]([C][C]C([C])([C]3[C]C(=[C][C][O])[C][C]([C]1[C])O3)[O])O2;322.2118:[C]1[C][C]C2([C])[C]([C][C]C([C])([C]3[C]C(=[C][C][O])[C][C]([C]1[C])O3)[O])O2;327.2227:[C]([C][C]1C([C])([C])O1)C([C])([C]2[C]C(=[C][C][O])[C]([C]([C]([C])[C])O2)[O])[O];336.1857:[C]1[C][C]C2([C])[C]([C][C]C([C])([C]3[C]C4=[C]C(=O)O[C]4[C]([C]1[C])O3)[O])O2;339.2202:[C]1[C][C]C2([C])[C]([C][C]C([C])([C]3[C]C(=[C][C][O])[C]([C]([C]1[C])O3)[O])[O])O2;340.2239:[C]1[C][C]C2([C])[C]([C][C]C([C])([C]3[C]C(=[C][C][O])[C]([C]([C]1[C])O3)[O])[O])O2;353.1952:[C]1[C][C]C2([C])[C]([C][C]C([C])([C]3[C]C4=C([C][O])C(=O)O[C]4[C]([C]1)O3)[O])O2;354.1964:[C]([C][C]1C([C])([C])O1)C([C])([C]2[C]C3=C([C][O])C(=O)O[C]3[C]([C]([C])[C])O2)[O] 366.20423868 CNP0228064 C20H30O6 57.0703:[C4H8]+H+;71.0844:[C5H10]+H+;83.0856:[C6H11]+;85.1005:[C6H11+H]+H+;95.018:[C5H3O2]+;95.0853:[C7H12-H]+;97.1009:[C7H13]+;99.0446:[C5H6O2]+H+;109.101:[C8H14-H]+;139.0754:[C8H13O2-2H]+;151.042:[C8H6O3]+H+;152.0001:[C7H6O4-2H]+;185.0486:[C8H10O5-H]+;197.0764:[C10H12O4]+H+;208.0599:[C11H12O4]+;209.1205:[C12H15O3+H]+H+;223.1305:[C13H21O3-2H]+;227.1291:[C12H18O4]+H+;243.1294:[C12H16O5+2H]+H+;309.205:[C18H27O4+H]+H+;321.2108:[C19H30O4-H]+;322.2118:[C19H30O4]+;327.2227:[C18H28O5+2H]+H+;336.1857:[C19H26O5+H]+H+;339.2202:[C19H30O5]+H+;340.2239:[C19H30O5+H]+H+;353.1952:[C19H27O6+H]+H+;354.1964:[C19H28O6+H]+H+ UHFFFAOYSA AFHMRMOLJSAPOS 475.87808994370494 57.0703_19.0;71.0844_11.2;83.0856_11.2;85.1005_17.5;95.018_22.2;95.0853_24.4;97.1009_10.5;99.0446_11.0;109.101_21.0;139.0754_11.5;151.042_14.9;152.0001_12.4;185.0486_10.0;197.0764_17.8;208.0599_11.7;209.1205_10.7;223.1305_12.2;227.1291_12.4;243.1294_10.5;309.205_9.7;321.2108_292.4;322.2118_65.8;327.2227_12.9;336.1857_41.4;339.2202_999.0;340.2239_175.4;353.1952_11.2;354.1964_177.9 28 71 1480 1480_CNP0228064 0.944984273385679 0.8820110526850997 InChI=1S/C20H30O6/c1-12-7-5-8-19(3,26-23)9-6-10-20(4,22)15-11-14-13(2)18(21)25-17(14)16(12)24-15/h6,9,12,14-17,22-23H,2,5,7-8,10-11H2,1,3-4H3 712.0;696.0;696.0;1156.0;1504.0;1256.0;796.0;1056.0;1056.0;796.0;1056.0;1042.0;942.0;796.0;696.0;1144.0;696.0;696.0;1392.0;1404.0;1156.0;808.0;708.0;1520.0;694.0;708.0;808.0;448.0 2 57.0703:[C]([C])[C][C];71.0844:[C]([C][C])[C][C];83.0856:[C]([C])[C]([C])[C]=[C];85.1005:[C]([C][C])[C]([C])[C];93.0697:[C]([C])[C]([C])[C]=[C][C];95.018:C1(=[C])[C][C]OC1=O;95.0853:[C]([C])[C]([C])[C]=[C][C];97.1009:[C]([C][C][C][C])[C][C];99.0446:[C](=[C])C([C])([C])O[O];109.101:[C][C][C][C]([C])[C]=[C][C];124.0492:[C](=[C][C][C]([C])[O])[C]([C])[O];139.0754:[C](=[C][C][C]([C])[O])C([C])([C])[O];151.042:C1(=[C])[C]2[C][C]O[C][C]2OC1=O;197.0764:C1(=[C])[C]2[C][C]([C]([C])[O])O[C][C]2OC1=O;208.0599:C1(=[C])[C]2[C][C]([C]([C])[O])O[C]([C])[C]2OC1=O;209.1205:[C]([C])[C]([C])[C]1[C]2[C]([C][C]O1)C(=[C])C(=O)O2;223.1305:[C]([C][C])[C]([C])[C]1[C]2[C]([C][C]O1)C(=[C])C(=O)O2;227.1291:[C]([C])([C])[C]1[C]([C][C][C](C([C])([C])[O])O1)O[C]=O;243.1294:[C]([C][C]C([C])([C]=[C])O[O])[C]([C])[C]([C]O[C]=O)[O];309.205:[C]1[C][C]C([C])([C]=[C][C]C([C])([C]2[C][C]([C]=[C])[C][C]([C]1)O2)[O])O[O];321.2108:[C]1[C][C]C([C])([C]=[C][C]C([C])([C]2[C][C]([C]=[C])[C][C]([C]1[C])O2)[O])O[O];322.2118:[C]1[C][C]C([C])([C]=[C][C]C([C])([C]2[C][C]([C]=[C])[C][C]([C]1[C])O2)[O])O[O];327.2227:[C]1[C][C]C([C])([C]=[C][C]C([C])([C]2[C][C]([C])[C]([C]([C]1[C])O2)[O])[O])O[O];336.1857:[C]1[C][C]C([C])([C]=[C][C]C([C])([C]2[C][C]3C(=[C])C(=O)O[C]3[C]([C]1)O2)[O])[O];339.2202:[C]1[C][C]C([C])([C]=[C][C]C([C])([C]2[C][C]([C]=[C])[C]([C]([C]1[C])O2)[O])[O])O[O];340.2239:[C]1[C][C]C([C])([C]=[C][C]C([C])([C]2[C][C]([C]=[C])[C]([C]([C]1[C])O2)[O])[O])O[O];353.1952:[C]1[C][C]C([C])([C]=[C][C]C([C])([C]2[C][C]3C(=[C])C(=O)O[C]3[C]([C]1)O2)[O])O[O];354.1964:[C]1[C][C]C([C])([C]=[C][C]C([C])([C]2[C][C]3[C]C(=O)O[C]3[C]([C]1[C])O2)[O])O[O] 366.20423868 CNP0258071 C20H30O6 57.0703:[C4H8]+H+;71.0844:[C5H10]+H+;83.0856:[C6H9+H]+H+;85.1005:[C6H11+H]+H+;93.0697:[C7H11-2H]+;95.018:[C5H4O2-H]+;95.0853:[C7H11]+;97.1009:[C7H13]+;99.0446:[C5H8O2-H]+;109.101:[C8H13]+;124.0492:[C7H10O2-2H]+;139.0754:[C8H12O2-H]+;151.042:[C8H8O3-H]+;197.0764:[C10H12O4]+H+;208.0599:[C11H13O4-H]+;209.1205:[C12H16O3]+H+;223.1305:[C13H18O3]+H+;227.1291:[C12H18O4]+H+;243.1294:[C12H18O5]+H+;309.205:[C18H27O4+H]+H+;321.2108:[C19H30O4-H]+;322.2118:[C19H30O4]+;327.2227:[C18H28O5+2H]+H+;336.1857:[C19H25O5+2H]+H+;339.2202:[C19H30O5]+H+;340.2239:[C19H30O5+H]+H+;353.1952:[C19H27O6+H]+H+;354.1964:[C19H28O6+H]+H+ UHFFFAOYSA XZSXVXVLKQOFSZ 475.6579449124618 57.0703_19.0;71.0844_11.2;83.0856_11.2;85.1005_17.5;93.0697_11.5;95.018_22.2;95.0853_24.4;97.1009_10.5;99.0446_11.0;109.101_21.0;124.0492_9.7;139.0754_11.5;151.042_14.9;197.0764_17.8;208.0599_11.7;209.1205_10.7;223.1305_12.2;227.1291_12.4;243.1294_10.5;309.205_9.7;321.2108_292.4;322.2118_65.8;327.2227_12.9;336.1857_41.4;339.2202_999.0;340.2239_175.4;353.1952_11.2;354.1964_177.9 28 71 1480 1480_CNP0258071 0.9449065690885226 0.8806162825279702 InChI=1S/C20H30O6/c1-11(2)17(21)25-15-10-19(5)7-8-20(23-6,26-19)12(3)9-14-16(15)13(4)18(22)24-14/h11-12,14-16H,4,7-10H2,1-3,5-6H3 712.0;1156.0;1244.0;1504.0;696.0;1144.0;1404.0;796.0;1156.0;796.0;796.0;1156.0;808.0;708.0;1044.0;1520.0;460.0;696.0;708.0;808.0;1256.0;448.0;1144.0 2 57.0703:[C]([C])([C])[C];71.0844:[C][C][C]([C])[C];95.018:C1(=[C])[C][C]OC1=O;99.0446:[C]([C])([C])C(=O)O[C];124.0492:[C][C][C]1[C]C(=[C])C(=O)O1;139.0754:[C]([C])[C][C]1[C]C(=[C])C(=O)O1;151.042:C1(=[C])[C]([C]([C])OC1=O)[C]([C])[O];152.0001:C1(=[C])[C]([C]OC1=O)[C]O[C]=O;165.0058:C1(=[C])[C]([C]([C])OC1=O)[C]O[C]=O;197.0764:[C]([C])([C])C(=O)O[C][C]1C(=[C])C(=O)O[C]1;208.0599:[C]([C])C(=O)O[C]([C])[C]1C(=[C])C(=O)O[C]1[C];209.1205:[C]([C])[C]([C]([C])[C][C]1[C]C(=[C])C(=O)O1)O[C];223.1305:[C]1[C]C([C])([C][C]OC([C]([C])[C])=O)O[C]1[C][C];227.1291:[C]1[C]C([C])([C][C]OC([C]([C])[C])=O)O[C]1O[C];309.205:[C]1[C]C2([C])[C][C]([C]([C]=[C])[C][C][C]([C])C1(O[C])O2)OC([C][C])=O;321.2108:[C]1[C]C2([C])[C][C]([C]([C]=[C])[C][C][C]([C])C1(O[C])O2)OC([C]([C])[C])=O;322.2118:[C]1[C]C2([C])[C][C]([C]([C]=[C])[C][C][C]([C])C1(O[C])O2)OC([C]([C])[C])=O;327.2227:[C]1[C]C2([C])[C][C]([C]([C])[C]([C][C]([C])C1(O[C])O2)[O])OC([C]([C])[C])=O;336.1857:[C]1[C]C2([C])[C][C]([C]3C(=[C])C(=O)O[C]3[C][C]([C])[C]1O2)OC([C]([C])[C])=O;339.2202:[C]1[C]C2([C])[C][C]([C]([C]=[C])[C]([C][C]([C])C1(O[C])O2)[O])OC([C]([C])[C])=O;340.2239:[C]1[C]C2([C])[C][C]([C]([C]=[C])[C]([C][C]([C])C1(O[C])O2)[O])OC([C]([C])[C])=O;353.1952:[C]1[C]C2([C])[C][C]([C]3C(=[C])C(=O)O[C]3[C][C]([C])C1(O[C])O2)OC([C][C])=O;354.1964:[C]1[C]C2([C])[C][C]([C]3[C]C(=O)O[C]3[C][C]([C])C1(O[C])O2)OC([C]([C])[C])=O 366.20423868 CNP0318655 C20H30O6 57.0703:[C4H7+H]+H+;71.0844:[C5H9+H]+H+;95.018:[C5H4O2-H]+;99.0446:[C5H8O2-H]+;124.0492:[C7H7O2]+H+;139.0754:[C8H10O2]+H+;151.042:[C8H9O3-2H]+;152.0001:[C7H5O4-H]+;165.0058:[C8H7O4-2H]+;197.0764:[C10H12O4]+H+;208.0599:[C11H13O4-H]+;209.1205:[C12H17O3]+;223.1305:[C13H20O3-H]+;227.1291:[C12H20O4-H]+;309.205:[C18H27O4+H]+H+;321.2108:[C19H30O4-H]+;322.2118:[C19H30O4]+;327.2227:[C18H28O5+2H]+H+;336.1857:[C19H26O5+H]+H+;339.2202:[C19H30O5]+H+;340.2239:[C19H30O5+H]+H+;353.1952:[C19H27O6+H]+H+;354.1964:[C19H28O6+H]+H+ UHFFFAOYSA SOLCYTMIFQPNDN 474.905762154042 57.0703_19.0;71.0844_11.2;95.018_22.2;99.0446_11.0;124.0492_9.7;139.0754_11.5;151.042_14.9;152.0001_12.4;165.0058_31.7;197.0764_17.8;208.0599_11.7;209.1205_10.7;223.1305_12.2;227.1291_12.4;309.205_9.7;321.2108_292.4;322.2118_65.8;327.2227_12.9;336.1857_41.4;339.2202_999.0;340.2239_175.4;353.1952_11.2;354.1964_177.9 23 71 1480 1480_CNP0318655 0.9442864792508605 0.8790504223792316 InChI=1S/C20H30O6/c1-12-13-5-9-19(3,26-17(12)23)15(22)6-8-18(2,24)14(21)7-10-20(4)16(11-13)25-20/h13-14,16,21,24H,1,5-11H2,2-4H3 712.0;1144.0;1616.0;1416.0;1616.0;1504.0;1604.0;1404.0;796.0;1044.0;696.0;1044.0;1044.0;1504.0;696.0;696.0;796.0;1044.0;1156.0;808.0;708.0;1508.0;696.0;696.0;796.0;448.0 2 57.0703:[C][C][C][C];71.0844:[C]([C])[C]([C])[C];83.0856:[C]([C])[C]([C])[C][C];85.1005:[C]([C])[C]([C])[C][C];93.0697:[C][C][C]([C][C])[C]=[C];95.018:C(=[C])([C][C])C(=O)[O];95.0853:[C][C][C]([C][C])[C]=[C];99.0446:[C]([C][C]=O)[C]([C])[O];124.0492:[C]1[C][C]C(=[C])C(=O)O[C]1;139.0754:[C]1[C][C]C(=[C])C(=O)O[C]1[C];151.042:[C]1[C][C]C(=[C])C(=O)O[C]1[C]=O;197.0764:[C]([C]C([C]([C])OC([C]=[C])=O)=O)[C]([C])[O];208.0599:[C]1[C][C]([C][C][O])C(=[C])C(=O)OC1([C])[C]=O;209.1205:[C][C]C(C1([C])[C][C][C]([C])C(=[C])C(=O)O1)=O;223.1305:[C]1[C][C]([C][C]2C([C])([C])O2)C(=[C])C(=O)O[C]1[C];227.1291:[C]([C][C]=O)C([C])([C]([C][C]C1([C])[C]([C])O1)[O])[O];243.1294:[C]([C]C(C([C])([C][C])O[C]=O)=O)C([C])([C]([C])[O])[O];309.205:[C]1[C]C([C]([C])[C][C][C]([C][C]2C([C])([C][C][C]([C]1[O])[O])O2)[C]=[C])=O;321.2108:[C]1[C]C([C]([C])[C][C][C]([C][C]2C([C])([C][C][C](C1([C])[O])[O])O2)[C]=[C])=O;322.2118:[C]1[C]C([C]([C])[C][C][C]([C][C]2C([C])([C][C][C](C1([C])[O])[O])O2)[C]=[C])=O;327.2227:[C]([C])C([C])([C]([C][C]C1([C])[C]([C][C]2[C][C][C]([C])OC([C]2)=O)O1)[O])[O];336.1857:[C]([C]C(C1([C])[C][C][C]([C][C]2C([C])([C][C])O2)C(=[C])C(=O)O1)=O)[C]([C])[O];339.2202:[C]([C])C([C])([C]([C][C]C1([C])[C]([C][C]2[C][C][C]([C])OC(C2=[C])=O)O1)[O])[O];340.2239:[C]([C])C([C])([C]([C][C]C1([C])[C]([C][C]2[C][C][C]([C])OC(C2=[C])=O)O1)[O])[O];353.1952:[C]1[C]C(C2([C])[C][C][C]([C][C]3C([C])([C][C][C]([C]1[O])[O])O3)C(=[C])C(=O)O2)=O;354.1964:[C]1[C]C(C2([C])[C][C][C]([C][C]3C([C])([C][C][C](C1([C])[O])[O])O3)[C]C(=O)O2)=O 366.20423868 CNP0267032 C20H30O6 57.0703:[C4H7+H]+H+;71.0844:[C5H8+2H]+H+;83.0856:[C6H10]+H+;85.1005:[C6H10+2H]+H+;93.0697:[C7H10-H]+;95.018:[C5H5O2-2H]+;95.0853:[C7H10]+H+;99.0446:[C5H8O2-H]+;124.0492:[C7H7O2]+H+;139.0754:[C8H10O2]+H+;151.042:[C8H7O3]+;197.0764:[C10H13O4]+;208.0599:[C11H13O4-H]+;209.1205:[C12H16O3]+H+;223.1305:[C13H18O3]+H+;227.1291:[C12H20O4-H]+;243.1294:[C12H19O5]+;309.205:[C18H27O4+H]+H+;321.2108:[C19H30O4-H]+;322.2118:[C19H30O4]+;327.2227:[C18H28O5+2H]+H+;336.1857:[C19H28O5]+;339.2202:[C19H30O5]+H+;340.2239:[C19H30O5+H]+H+;353.1952:[C19H27O6+H]+H+;354.1964:[C19H28O6+H]+H+ UHFFFAOYSA XKBRDBANUUJFAR 474.0613126223701 57.0703_19.0;71.0844_11.2;83.0856_11.2;85.1005_17.5;93.0697_11.5;95.018_22.2;95.0853_24.4;99.0446_11.0;124.0492_9.7;139.0754_11.5;151.042_14.9;197.0764_17.8;208.0599_11.7;209.1205_10.7;223.1305_12.2;227.1291_12.4;243.1294_10.5;309.205_9.7;321.2108_292.4;322.2118_65.8;327.2227_12.9;336.1857_41.4;339.2202_999.0;340.2239_175.4;353.1952_11.2;354.1964_177.9 26 71 1480 1480_CNP0267032 0.9434960272449031 0.8768737270767683 InChI=1S/C20H30O6/c1-12-13-5-9-19(3,26-17(12)23)14(21)6-8-18(2,24)16-7-10-20(4,25-16)15(22)11-13/h13,15-16,22,24H,1,5-11H2,2-4H3 712.0;1256.0;1616.0;1492.0;1256.0;1144.0;1144.0;696.0;1256.0;1604.0;796.0;1404.0;796.0;1156.0;808.0;708.0;1044.0;1508.0;696.0;696.0;696.0;796.0;1044.0;448.0 2 57.0703:[C]([C])[C][C];71.0844:[C]([C][C])[C][C];83.0856:[C][C][C]([C])[C]=[C];95.018:C(=[C])([C][C])C(=O)[O];99.0446:[C]([C][C]=O)[C]([C])[O];124.0492:[C]1[C][C]C(=[C])C(=O)O[C]1;139.0754:[C]1[C][C]C(=[C])C(=O)O[C]1[C];151.042:[C]1[C][C]C(=[C])C(=O)O[C]1[C]=O;189.044:[C]1[C][C]([C][C])C(=[C])C(=O)OC1([C])[C]=O;197.0764:[C]1[C][C]([C][C][O])C(=[C])C(=O)O[C]1[C]=O;208.0599:[C]1[C][C]([C][C][O])C(=[C])C(=O)O[C]1C([C])=O;209.1205:[C][C]C(C1([C])[C][C][C]([C])C(=[C])C(=O)O1)=O;223.1305:[C]([C]C(C1([C])[C][C][C]C(=[C])C(=O)O1)=O)[C][C];227.1291:[C]([C][C]=O)C([C])([C]1[C][C]C([C])([C]([C])[O])O1)[O];243.1294:[C]([C]C(C([C])([C])O[C]=O)=O)C([C])([C]([C][C])[O])[O];309.205:[C]1[C]C([C]([C])[C][C][C]([C][C](C2([C])[C][C][C]([C]1[O])O2)[O])[C]=[C])=O;321.2108:[C]1[C]C([C]([C])[C][C][C]([C][C](C2([C])[C][C][C](C1([C])[O])O2)[O])[C]=[C])=O;322.2118:[C]1[C]C([C]([C])[C][C][C]([C][C](C2([C])[C][C][C](C1([C])[O])O2)[O])[C]=[C])=O;327.2227:[C]([C])C([C])([C]1[C][C]C([C])([C]([C][C]2[C][C][C]([C])OC([C]2)=O)[O])O1)[O];336.1857:[C]([C]C(C1([C])[C][C][C]([C])C(=[C])C(=O)O1)=O)C([C])([C]2[C][C][C]([C])O2)[O];339.2202:[C]([C])C([C])([C]1[C][C]C([C])([C]([C][C]2[C][C][C]([C])OC(C2=[C])=O)[O])O1)[O];340.2239:[C]([C])C([C])([C]1[C][C]C([C])([C]([C][C]2[C][C][C]([C])OC(C2=[C])=O)[O])O1)[O];353.1952:[C]1[C]C(C2([C])[C][C][C]([C][C](C3([C])[C][C][C]([C]1[O])O3)[O])C(=[C])C(=O)O2)=O;354.1964:[C]1[C]C(C2([C])[C][C][C]([C][C](C3([C])[C][C][C](C1([C])[O])O3)[O])[C]C(=O)O2)=O 366.20423868 CNP0266269 C20H30O6 57.0703:[C4H6+2H]+H+;71.0844:[C5H8+2H]+H+;83.0856:[C6H9+H]+H+;95.018:[C5H5O2-2H]+;99.0446:[C5H8O2-H]+;124.0492:[C7H7O2]+H+;139.0754:[C8H10O2]+H+;151.042:[C8H7O3]+;189.044:[C11H11O3-2H]+;197.0764:[C10H11O4+H]+H+;208.0599:[C11H13O4-H]+;209.1205:[C12H16O3]+H+;223.1305:[C13H16O3+2H]+H+;227.1291:[C12H20O4-H]+;243.1294:[C12H18O5]+H+;309.205:[C18H27O4+H]+H+;321.2108:[C19H30O4-H]+;322.2118:[C19H30O4]+;327.2227:[C18H28O5+2H]+H+;336.1857:[C19H28O5]+;339.2202:[C19H30O5]+H+;340.2239:[C19H30O5+H]+H+;353.1952:[C19H27O6+H]+H+;354.1964:[C19H28O6+H]+H+ UHFFFAOYSA MMFMKUFASHHEIN 472.887447044248 57.0703_19.0;71.0844_11.2;83.0856_11.2;95.018_22.2;99.0446_11.0;124.0492_9.7;139.0754_11.5;151.042_14.9;189.044_14.1;197.0764_17.8;208.0599_11.7;209.1205_10.7;223.1305_12.2;227.1291_12.4;243.1294_10.5;309.205_9.7;321.2108_292.4;322.2118_65.8;327.2227_12.9;336.1857_41.4;339.2202_999.0;340.2239_175.4;353.1952_11.2;354.1964_177.9 24 71 1480 1480_CNP0266269 0.9437470344964488 0.876637329483306 InChI=1S/C20H30O6/c1-10-6-5-7-12-18(3,11(2)14(21)15(22)19(10,12)4)8-13-20(9-25-20)16(23)17(24)26-13/h6,11-14,16-17,21,23-24H,5,7-9H2,1-4H3 796.0;1144.0;1144.0;1404.0;1604.0;1244.0;1044.0;1144.0;1492.0;1056.0;696.0;1492.0;1392.0;1244.0;1044.0;1044.0;1504.0;1504.0;1404.0;1392.0;1256.0;696.0;708.0;808.0;1592.0;696.0;696.0;796.0;448.0 2 57.0703:[C]([C])[C][C];71.0844:[C]([C])[C]([C])[C];83.0856:[C]([C])[C]([C])[C][C];85.1005:[C]([C])[C]([C])[C][C];91.0545:[C]=1[C][C][C][C]([C])[C]1;93.0697:[C]=1[C][C][C][C]([C])[C]1;95.0853:[C]=1[C][C][C][C]([C])[C]1;97.1009:[C]([C][C])=C([C])[C][C];99.0446:[C]([C])C1([C]O1)[C][O];109.101:[C]=1[C][C][C][C]([C])C1[C];124.0492:C([C])(=[C])[C]([C])C([C][O])=O;139.0754:C([C])(=[C])C([C])([C])C([C][O])=O;147.1144:[C]=1[C][C][C]([C]([C])[C])[C]([C])C1[C];149.1314:[C]=1[C][C][C]([C]([C])[C])[C]([C])C1[C];177.1518:[C]=1[C][C][C](C([C])([C])[C][C])[C]([C])C1[C];197.0764:[C]([C])([C]([C]=O)[O])[C]([C])[C][C]([C]1[C]O1)[O];209.1205:[C]1([C])[C](C([C]([C])[C]([C])C1([C])[C][C][O])=O)[O];223.1305:[C]1([C])[C](C([C]([C])[C]C1([C])[C][C][C]2[C]O2)=O)[O];227.1291:[C]([C])C([C])([C][C]1C2([C]O2)[C]([C]([O])O1)[O])[C][C];243.1294:[C]([C])([C][C]=O)[C]([C])[C][C]1C2([C]O2)[C]([C]([O])O1)[O];309.205:[C]=1[C][C][C](C([C])([C][C]2C3([C]O3)[C]([C]([O])O2)[O])[C][C])[C]([C])C1[C];321.2108:[C]=1[C][C][C]2C([C])([C][C]C3([C]O3)[C][O])[C]([C])[C](C(C2([C])C1[C])=O)[O];322.2118:[C]=1[C][C][C]2C([C])([C][C]C3([C]O3)[C][O])[C]([C])[C](C(C2([C])C1[C])=O)[O];327.2227:C([C])(=[C])[C]([C])[C]([C])C([C])([C][C]1C2([C]O2)[C]([C]([O])O1)[O])[C]([C])[C][O];336.1857:[C]=1[C][C][C](C([C])([C][C]2C3([C]O3)[C]([C]([O])O2)[O])[C][C])C([C])(C1[C])[C]=O;339.2202:[C]=1[C][C][C](C([C])([C][C]2C3([C]O3)[C]([C]([O])O2)[O])[C]([C])[C][O])[C]([C])C1[C];340.2239:[C]=1[C][C][C](C([C])([C][C]2C3([C]O3)[C]([C]([O])O2)[O])[C]([C])[C][O])[C]([C])C1[C];353.1952:[C]=1[C][C][C]2C([C])([C][C]3C4([C]O4)[C]([C]([O])O3)[O])[C]([C])[C](C(C2([C])[C]1)=O)[O];354.1964:C([C])(=[C])C1([C])[C]([C])C([C])([C][C]2C3([C]O3)[C]([C]([O])O2)[O])[C]([C])[C](C1=O)[O] 366.20423868 CNP0326915 C20H30O6 57.0703:[C4H7+H]+H+;71.0844:[C5H9+H]+H+;83.0856:[C6H10]+H+;85.1005:[C6H10+2H]+H+;91.0545:[C7H9-2H]+;93.0697:[C7H9]+;95.0853:[C7H9+H]+H+;97.1009:[C7H11+H]+H+;99.0446:[C5H7O2]+;109.101:[C8H12]+H+;124.0492:[C7H9O2-H]+;139.0754:[C8H10O2]+H+;147.1144:[C11H17-2H]+;149.1314:[C11H17]+;177.1518:[C13H21]+;197.0764:[C10H14O4-H]+;209.1205:[C12H18O3-H]+;223.1305:[C13H18O3]+H+;227.1291:[C12H19O4]+;243.1294:[C12H16O5+2H]+H+;309.205:[C18H28O4]+H+;321.2108:[C19H28O4]+H+;322.2118:[C19H28O4+H]+H+;327.2227:[C18H28O5+2H]+H+;336.1857:[C19H28O5]+;339.2202:[C19H30O5]+H+;340.2239:[C19H30O5+H]+H+;353.1952:[C19H27O6+H]+H+;354.1964:[C19H28O6+H]+H+ UHFFFAOYSA BHDYBYAEPPUJEJ 472.7599606673526 57.0703_19.0;71.0844_11.2;83.0856_11.2;85.1005_17.5;91.0545_9.7;93.0697_11.5;95.0853_24.4;97.1009_10.5;99.0446_11.0;109.101_21.0;124.0492_9.7;139.0754_11.5;147.1144_10.2;149.1314_18.0;177.1518_9.7;197.0764_17.8;209.1205_10.7;223.1305_12.2;227.1291_12.4;243.1294_10.5;309.205_9.7;321.2108_292.4;322.2118_65.8;327.2227_12.9;336.1857_41.4;339.2202_999.0;340.2239_175.4;353.1952_11.2;354.1964_177.9 29 71 1480 1480_CNP0326915 0.9422844166283142 0.8735398995867939 InChI=1S/C20H30O6/c1-11(2)10-24-15-8-19(5)16(23-6)9-20(22,26-19)12(3)7-14-17(15)13(4)18(21)25-14/h7,11,14-17,22H,4,8-10H2,1-3,5-6H3 712.0;360.0;1504.0;1392.0;960.0;796.0;696.0;1044.0;1492.0;1156.0;1056.0;808.0;708.0;1056.0;1520.0;460.0;1056.0;708.0;808.0;1244.0;448.0 2 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57.0703_19.0;71.0844_11.2;83.0856_11.2;85.1005_17.5;93.0697_11.5;95.018_22.2;95.0853_24.4;97.1009_10.5;99.0446_11.0;109.101_21.0;124.0492_9.7;139.0754_11.5;151.042_14.9;197.0764_17.8;208.0599_11.7;209.1205_10.7;223.1305_12.2;227.1291_12.4;243.1294_10.5;309.205_9.7;321.2108_292.4;322.2118_65.8;327.2227_12.9;336.1857_41.4;339.2202_999.0;340.2239_175.4;353.1952_11.2;354.1964_177.9 28 71 1480 1480_CNP0228658 0.9417729076888367 0.8710608583897964 InChI=1S/C20H30O6/c1-10-6-14(25-11(2)22)16-17(20(5,9-21)8-19(16,3)4)15(10)13-7-12(23)18(24)26-13/h10,12-14,16,21,23H,6-9H2,1-5H3 796.0;696.0;1492.0;1044.0;1244.0;1320.0;1156.0;1056.0;1044.0;1508.0;1408.0;1320.0;1420.0;1392.0;1156.0;1044.0;1044.0;1492.0;460.0;808.0;708.0;1604.0;448.0;708.0;808.0;448.0 2 57.0703:[C]([C])([C])[C];71.0844:C([C])([C])([C])[C];83.0856:[C]([C])([C])[C][C][C];85.1005:[C]([C])([C])[C][C][C];95.018:[C]1[C][C]([C])OC1=O;95.0853:[C]([C])([C])[C][C]([C])[C];97.1009:[C]([C])([C])[C][C]([C])[C];99.0446:[C][C][C]OC([C])=O;105.0695:[C]1[C]C([C])([C])[C][C]1[C];109.101:[C]1[C]C([C])([C])[C][C]1[C];124.0492:[C]([C])[C][C]1[C][C]C(=O)O1;139.0754:[C]([C])([C])[C][C]1[C][C]C(=O)O1;197.0764:[C]1([C][C]([C]=[C]C([C])([C])[C][O])OC1=O)[O];208.0599:[C]1([C])[C][C]([C][C]=C1[C]2[C][C](C(=O)O2)[O])[O];209.1205:[C]1([C])[C][C]([C]C(=[C]1)[C]([C])[C][O])OC([C])=O;223.1305:[C]1([C])[C][C]([C]C(=[C]1)C([C])([C])[C][O])OC([C])=O;227.1291:[C]([C])C([C]([C])OC([C][O])=O)=[C]C([C])([C])[C][O];309.205:[C]1([C])[C][C][C]2C(=C1[C]3[C][C](C(=O)O3)[O])C([C])([C]C2([C])[C])[C][O];321.2108:[C]1([C])[C][C]([C]2C(=C1[C][C][C][O])C([C])([C]C2([C])[C])[C][O])OC([C])=O;322.2118:[C]1([C])[C][C]([C]2C(=C1[C][C][C][O])C([C])([C]C2([C])[C])[C][O])OC([C])=O;327.2227:[C]([C])C([C]([C][C][O])[O])=C1[C]([C]OC([C])=O)C([C])([C])[C]C1([C])[C][O];336.1857:[C]1([C])[C][C]([C]2C(=C1[C]3[C][C](C(=O)O3)[O])[C]([C])[C]C2([C])[C])OC([C])=O;339.2202:[C]1([C])[C][C]([C]2C(=C1[C]([C][C][O])[O])C([C])([C]C2([C])[C])[C][O])OC([C])=O;340.2239:[C]1([C])[C][C]([C]2C(=C1[C]([C][C][O])[O])C([C])([C]C2([C])[C])[C][O])OC([C])=O;353.1952:[C]1[C][C]([C]2C(=C1[C]3[C][C](C(=O)O3)[O])C([C])([C]C2([C])[C])[C][O])OC([C])=O;354.1964:[C]([C])C([C]1[C][C](C(=O)O1)[O])=C2[C]([C]OC([C])=O)C([C])([C])[C]C2([C])[C][O] 366.20423868 CNP0290922 C20H30O6 57.0703:[C4H8]+H+;71.0844:[C5H9+H]+H+;83.0856:[C6H10]+H+;85.1005:[C6H10+2H]+H+;95.018:[C5H3O2]+;95.0853:[C7H12-H]+;97.1009:[C7H12]+H+;99.0446:[C5H7O2]+;105.0695:[C8H11-2H]+;109.101:[C8H11+H]+H+;124.0492:[C7H7O2]+H+;139.0754:[C8H9O2+H]+H+;197.0764:[C10H13O4]+;208.0599:[C11H13O4-H]+;209.1205:[C12H17O3]+;223.1305:[C13H19O3]+;227.1291:[C12H17O4+H]+H+;309.205:[C18H27O4+H]+H+;321.2108:[C19H30O4-H]+;322.2118:[C19H30O4]+;327.2227:[C18H28O5+2H]+H+;336.1857:[C19H26O5+H]+H+;339.2202:[C19H30O5]+H+;340.2239:[C19H30O5+H]+H+;353.1952:[C19H27O6+H]+H+;354.1964:[C19H28O6+H]+H+ UHFFFAOYSA RVXLTRZIAMMATE 469.7526369244952 57.0703_19.0;71.0844_11.2;83.0856_11.2;85.1005_17.5;95.018_22.2;95.0853_24.4;97.1009_10.5;99.0446_11.0;105.0695_11.2;109.101_21.0;124.0492_9.7;139.0754_11.5;197.0764_17.8;208.0599_11.7;209.1205_10.7;223.1305_12.2;227.1291_12.4;309.205_9.7;321.2108_292.4;322.2118_65.8;327.2227_12.9;336.1857_41.4;339.2202_999.0;340.2239_175.4;353.1952_11.2;354.1964_177.9 26 71 1480 1480_CNP0290922 0.942489566458295 0.8708724946497608 InChI=1S/C20H30O6/c1-18-7-6-16(23)19(2,10-21)14(18)5-8-20(11-26-20)15(18)4-3-12-13(22)9-25-17(12)24/h3,13-16,21-23H,4-11H2,1-2H3 796.0;1492.0;696.0;1492.0;1244.0;796.0;708.0;1492.0;1244.0;696.0;1056.0;808.0;708.0;1604.0;1156.0;448.0;1244.0;708.0;808.0;1492.0;448.0 2 57.0703:[C]([C])[C][C];95.018:C1(=[C])[C][C]OC1=O;99.0446:[C][C]=[C][C]([C][O])[O];124.0492:[C]([C]=C1[C][C]OC1=O)[C];139.0754:[C]1[C][C](C([C])([C][O])[C][C]1)[O];151.042:[C]([C]=[C]C(=O)O[C])[C][C]1[C]O1;197.0764:[C]([C]=C1[C]([C]OC1=O)[O])[C]C2([C])[C]O2;208.0599:[C]([C]=C1[C]([C]OC1=O)[O])[C]([C][C])[C]2[C]O2;209.1205:[C]1[C][C]([C]([C])[C]C12[C]O2)C([C])([C][O])[C][O];223.1305:[C]1[C][C](C([C])([C][O])[C]2[C][C]C3([C]O3)[C][C]12)[O];227.1291:[C]([C]=C([C][O])C(=O)O[C])[C][C]([C])[C][C][C][O];243.1294:[C]([C]=[C])[C]1C2([C])[C][C][C]([C]([C])[C]2[C][C]C31[C]O3)[O];309.205:[C]([C]=[C][C][O])[C]1C2([C])[C][C][C](C([C])([C][O])[C]2[C][C]C31[C]O3)[O];321.2108:[C]([C]=[C][C]([C])[O])[C]1C2([C])[C][C][C](C([C])([C][O])[C]2[C][C]C31[C]O3)[O];322.2118:[C]([C]=[C][C]([C])[O])[C]1C2([C])[C][C][C](C([C])([C][O])[C]2[C][C]C31[C]O3)[O];327.2227:[C]([C]=[C][C]([C][O])[O])[C]1C([C])([C])[C]([C][C]C21[C]O2)C([C])([C][O])[C][O];336.1857:[C]([C]=C1[C]([C]OC1=O)[O])[C]2C3([C])[C][C][C]([C]([C])[C]3[C][C]C42[C]O4)[O];339.2202:[C]([C]=[C][C]([C][O])[O])[C]1C2([C])[C][C][C](C([C])([C][O])[C]2[C][C]C31[C]O3)[O];340.2239:[C]([C]=[C][C]([C][O])[O])[C]1C2([C])[C][C][C](C([C])([C][O])[C]2[C][C]C31[C]O3)[O];353.1952:[C]([C]=C1[C]([C]OC1=O)[O])[C]2[C]3[C][C][C](C([C])([C][O])[C]3[C][C]C42[C]O4)[O];354.1964:[C]([C]=C1[C]([C]OC1=O)[O])[C]2C([C])([C])[C]([C][C]C32[C]O3)C([C])([C][O])[C][O] 366.20423868 CNP0246889 C20H30O6 57.0703:[C4H7+H]+H+;95.018:[C5H3O2]+;99.0446:[C5H7O2]+;124.0492:[C7H6O2+H]+H+;139.0754:[C8H13O2-2H]+;151.042:[C8H8O3-H]+;197.0764:[C10H12O4]+H+;208.0599:[C11H13O4-H]+;209.1205:[C12H19O3-2H]+;223.1305:[C13H20O3-H]+;227.1291:[C12H17O4+H]+H+;243.1294:[C16H21O2-2H]+;309.205:[C18H28O4]+H+;321.2108:[C19H30O4-H]+;322.2118:[C19H30O4]+;327.2227:[C18H28O5+2H]+H+;336.1857:[C19H26O5+H]+H+;339.2202:[C19H30O5]+H+;340.2239:[C19H30O5+H]+H+;353.1952:[C19H27O6+H]+H+;354.1964:[C19H28O6+H]+H+ UHFFFAOYSA YKPLIKPPBOCWOJ 469.651054626622 57.0703_19.0;95.018_22.2;99.0446_11.0;124.0492_9.7;139.0754_11.5;151.042_14.9;197.0764_17.8;208.0599_11.7;209.1205_10.7;223.1305_12.2;227.1291_12.4;243.1294_10.5;309.205_9.7;321.2108_292.4;322.2118_65.8;327.2227_12.9;336.1857_41.4;339.2202_999.0;340.2239_175.4;353.1952_11.2;354.1964_177.9 21 71 1480 1480_CNP0246889 0.9401498440527873 0.8700084948111676 InChI=1S/C20H30O6/c1-11-14(22)15(23)16-18(2,3)7-5-8-19(16,4)20(11,25)9-6-12-10-13(21)26-17(12)24/h10-11,14,16-17,22,24-25H,5-9H2,1-4H3 796.0;696.0;696.0;796.0;696.0;1156.0;1244.0;796.0;708.0;1492.0;1656.0;1756.0;696.0;1056.0;708.0;708.0;1044.0;1072.0;1592.0;696.0;1492.0;696.0;796.0;448.0 2 57.0703:[C]([C])([C])[C];71.0844:[C]([C])[C]([C])[C];83.0856:[C]([C][C])[C]([C])[C];85.1005:[C]([C][C])[C]([C])[C];95.018:C1([C])=[C]C(=O)O[C]1;97.1009:[C]([C][C])C([C])([C])[C];99.0446:[C][C]C(=[C])[C]([O])[O];109.101:[C]1[C][C][C]([C])[C][C]1[C];124.0492:[C]([C])[C](C([C][C][C])=O)[O];139.0754:[C]([C])[C](C([C][C]([C])[C])=O)[O];197.0764:[C]([C]C1=[C]C(=O)O[C]1[O])[C]([C]([C])[C])[O];209.1205:[C][C][C]C1([C])[C]C([C]([C]([C])C1([C])[O])[O])=O;223.1305:[C]1[C][C]C2([C])[C](C([C]([C][C]2[O])[O])=O)C1([C])[C];227.1291:[C]([C]C1=[C]C(=O)O[C]1[O])C([C][C])([C]([C])[C])[O];243.1294:[C]([C][C][C]([O])OC([C])=O)C([C]([C])[C][O])([C][C])[O];309.205:[C]1[C][C]C([C])([C]C1([C])[C])C([C][C]C2=[C]C(=O)O[C]2[O])([C][C])[O];321.2108:[C]1[C][C]C2([C])[C](C([C]([C]([C])C2([C][C][C]=[C][C]=O)[O])[O])=O)C1([C])[C];322.2118:[C]1[C][C]C2([C])[C](C([C]([C]([C])C2([C][C]C(=[C])[C][O])[O])[O])=O)C1([C])[C];327.2227:[C]1[C][C]C2([C])[C](C([C]([C]([C])C2([C][C][C][C]([O])[O])[O])[O])=O)C1([C])[C];336.1857:[C]1[C][C]C([C])([C]([C]=O)C1([C])[C])C([C][C]C2=[C]C(=O)O[C]2[O])([C][C])[O];339.2202:[C]1[C][C]C([C])([C]C1([C])[C])C([C][C]C2=[C]C(=O)O[C]2[O])([C]([C])[C][O])[O];340.2239:[C]1[C][C]C([C])([C]C1([C])[C])C([C][C]C2=[C]C(=O)O[C]2[O])([C]([C])[C][O])[O];353.1952:[C]1[C][C]C2([C])[C](C([C]([C]C2([C][C]C3=[C]C(=O)O[C]3[O])[O])[O])=O)C1([C])[C];354.1964:[C]([C]C1=[C]C(=O)O[C]1[O])C2([C]([C])[C](C([C](C([C])([C])[C])C2([C])[C])=O)[O])[O] 366.20423868 CNP0274110 C20H30O6 57.0703:[C4H8]+H+;71.0844:[C5H10]+H+;83.0856:[C6H12-H]+;85.1005:[C6H12]+H+;95.018:[C5H3O2]+;97.1009:[C7H13]+;99.0446:[C5H7O2]+;109.101:[C8H13]+;124.0492:[C7H10O2-2H]+;139.0754:[C8H12O2-H]+;197.0764:[C10H11O4+H]+H+;209.1205:[C12H19O3-2H]+;223.1305:[C13H20O3-H]+;227.1291:[C12H17O4+H]+H+;243.1294:[C12H17O5+H]+H+;309.205:[C18H28O4]+H+;321.2108:[C19H28O4]+H+;322.2118:[C19H30O4]+;327.2227:[C18H29O5+H]+H+;336.1857:[C19H28O5]+;339.2202:[C19H30O5]+H+;340.2239:[C19H30O5+H]+H+;353.1952:[C19H27O6+H]+H+;354.1964:[C19H28O6+H]+H+ UHFFFAOYSA ORLJFXGZZYWOIF 469.185109912688 57.0703_19.0;71.0844_11.2;83.0856_11.2;85.1005_17.5;95.018_22.2;97.1009_10.5;99.0446_11.0;109.101_21.0;124.0492_9.7;139.0754_11.5;197.0764_17.8;209.1205_10.7;223.1305_12.2;227.1291_12.4;243.1294_10.5;309.205_9.7;321.2108_292.4;322.2118_65.8;327.2227_12.9;336.1857_41.4;339.2202_999.0;340.2239_175.4;353.1952_11.2;354.1964_177.9 24 71 1480 1480_CNP0274110 0.9416570461282537 0.8699539086739122 InChI=1S/C20H30O6/c1-12-14(23)15(24)16-17(2,10-21)5-4-6-18(16,3)20(12)8-7-19(26-20)9-13(22)25-11-19/h12,14,16,21,23H,4-11H2,1-3H3 796.0;1244.0;1144.0;1056.0;1256.0;796.0;1056.0;1244.0;1056.0;1404.0;708.0;696.0;808.0;708.0;1044.0;1492.0;1416.0;448.0;1404.0;696.0;796.0;1244.0;448.0 2 57.0703:[C]([C])[C][C];71.0844:[C]([C][C])[C][C];83.0856:[C]([C][C])[C]([C])[C];85.1005:[C]([C][C])[C]([C])[C];99.0446:C1([C][C]([C])[C]O1)=O;109.101:[C]1[C][C][C]([C])[C][C]1[C];124.0492:[C]1[C]C([C][C]=O)([C])O[C]1;139.0754:[C]1([C])[C](C([C][C]([C])[C]1)=O)[O];151.042:[C]1[C]C2([C]C(=O)O[C]2)O[C]1[C];197.0764:[C]1[C]C2([C]C(=O)O[C]2)O[C]1[C]([C])[C][O];208.0599:[C]1[C]C2([C]C(=O)O[C]2)O[C]1[C]([C])[C][C]=O;209.1205:[C]1[C][C][C]([C])[C](C([C]([C])[O])=O)C1([C])[C][O];223.1305:[C]1[C][C]C2([C])[C](C([C]([C][C]2)[O])=O)C1([C])[C][O];227.1291:[C]1([C])[C](C([C](C([C])([C])[C][O])[C]([C])[C]1[O])=O)[O];309.205:[C]1[C][C]C2([C])[C](C([C]([C]([C])C32[C][C][C]([C])O3)[O])=O)C1([C])[C][O];321.2108:[C]1[C][C]C2([C])[C](C([C]([C]([C])C32[C][C]C([C])([C])O3)[O])=O)C1([C])[C][O];322.2118:[C]1[C][C]C2([C])[C](C([C]([C]([C])C32[C][C]C([C])([C])O3)[O])=O)C1([C])[C][O];327.2227:[C]([C][C][C]([C])C([C])([C]([C])[C][O])OC1([C])[C]C(=O)O[C]1)[C]([C])[C][O];336.1857:[C]1[C][C]C2([C])[C](C([C]([C]([C])C32[C][C]C4([C]C(=O)O[C]4)O3)[O])=O)[C]1[C];339.2202:[C]1[C][C]C([C])([C]C1([C])[C][O])C2([C][C]C3([C]C(=O)O[C]3)O2)[C]([C])[C][O];340.2239:[C]1[C][C]C([C])([C]C1([C])[C][O])C2([C][C]C3([C]C(=O)O[C]3)O2)[C]([C])[C][O];353.1952:[C]1[C][C]C2([C])[C](C([C]([C]C32[C][C]C4([C]C(=O)O[C]4)O3)[O])=O)C1([C])[C][O];354.1964:[C]1[C]C2([C]C(=O)O[C]2)OC13[C]([C])[C](C([C](C([C])([C])[C][O])C3([C])[C])=O)[O] 366.20423868 CNP0242532 C20H30O6 57.0703:[C4H6+2H]+H+;71.0844:[C5H9+H]+H+;83.0856:[C6H10]+H+;85.1005:[C6H10+2H]+H+;99.0446:[C5H6O2]+H+;109.101:[C8H12]+H+;124.0492:[C7H8O2]+;139.0754:[C8H10O2]+H+;151.042:[C8H9O3-2H]+;197.0764:[C10H14O4-H]+;208.0599:[C11H12O4]+;209.1205:[C12H19O3-2H]+;223.1305:[C13H19O3]+;227.1291:[C12H18O4]+H+;309.205:[C18H28O4]+H+;321.2108:[C19H30O4-H]+;322.2118:[C19H30O4]+;327.2227:[C18H29O5+H]+H+;336.1857:[C19H26O5+H]+H+;339.2202:[C19H30O5]+H+;340.2239:[C19H30O5+H]+H+;353.1952:[C19H27O6+H]+H+;354.1964:[C19H28O6+H]+H+ UHFFFAOYSA LNJKRACBMVNDDY 469.1556722658597 57.0703_19.0;71.0844_11.2;83.0856_11.2;85.1005_17.5;99.0446_11.0;109.101_21.0;124.0492_9.7;139.0754_11.5;151.042_14.9;197.0764_17.8;208.0599_11.7;209.1205_10.7;223.1305_12.2;227.1291_12.4;309.205_9.7;321.2108_292.4;322.2118_65.8;327.2227_12.9;336.1857_41.4;339.2202_999.0;340.2239_175.4;353.1952_11.2;354.1964_177.9 23 71 1480 1480_CNP0242532 0.9365542027354924 0.869532844412185 InChI=1S/C20H30O6/c1-13-14-6-11-19(3,25-17(13)22)15(21)7-10-18(2,26-23)8-5-9-20(4)16(12-14)24-20/h5,8,14-16,21,23H,1,6-7,9-12H2,2-4H3 712.0;1144.0;1520.0;1156.0;1256.0;1604.0;1056.0;1156.0;796.0;942.0;696.0;1244.0;1244.0;696.0;696.0;796.0;1044.0;1156.0;808.0;708.0;1520.0;694.0;708.0;808.0;448.0 2 57.0703:[C][C][C][C];71.0844:[C]([C])[C]([C])[C];83.0856:[C](=[C])[C]([C])[C][C];93.0697:[C](=[C][C])[C]([C])[C][C];95.018:C(=[C])([C][C])C(=O)[O];95.0853:[C](=[C][C])[C]([C])[C][C];97.1009:[C](=[C][C])[C]([C])[C][C];99.0446:[C](=[C])C([C])([C])O[O];124.0492:[C](=[C])C([C])([C][C][C][O])[O];139.0754:[C]1[C][C]C(=[C])C(=O)O[C]1[C];151.042:[C]1[C][C]C(=[C])C(=O)O[C]1[C][O];197.0764:[C](=[C][C]C1([C])[C]O1)[C]([C][C][C][O])O[O];209.1205:[C]1[C][C]([C][C]2[C]([C])O2)C(=[C])C(=O)O[C]1[C];223.1305:[C]1[C][C]([C][C]2C([C])([C])O2)C(=[C])C(=O)O[C]1[C];227.1291:[C](=[C][C]C1([C])[C]([C])O1)C([C])([C][C][C][O])O[O];243.1294:[C](=[C])C([C])([C][C][C](C([C])([C][C])O[C]=O)[O])O[O];309.205:[C]([C][C](C1([C])[C][C][C]([C][C]2C([C])([C])O2)C(=[C])C(=O)O1)[O])[C][C];321.2108:[C]1=[C][C]C2([C])[C]([C][C]([C][C][C]([C])[C]([C][C]C1([C])O[O])[O])[C]=[C])O2;322.2118:[C]1=[C][C]C2([C])[C]([C][C]([C][C][C]([C])[C]([C][C]C1([C])O[O])[O])[C]=[C])O2;327.2227:[C]1=[C][C]C2([C])[C]([C][C]([C][C]C([C])([C]([C][C]C1([C])O[O])[O])[O])[C])O2;336.1857:[C]1=[C][C]C2([C])[C]([C][C]3[C][C]C([C])([C]([C][C][C]1[O])[O])OC(C3=[C])=O)O2;339.2202:[C]1=[C][C]C2([C])[C]([C][C]([C][C]C([C])([C]([C][C]C1([C])O[O])[O])[O])[C]=[C])O2;340.2239:[C]1=[C][C]C2([C])[C]([C][C]([C][C]C([C])([C]([C][C]C1([C])O[O])[O])[O])[C]=[C])O2;353.1952:[C]1=[C][C]C2([C])[C]([C][C]3[C][C]C([C])([C]([C][C][C]1O[O])[O])OC(C3=[C])=O)O2;354.1964:[C]1=[C][C]C2([C])[C]([C][C]3[C][C]C([C])([C]([C][C]C1([C])O[O])[O])OC([C]3)=O)O2 366.20423868 CNP0296478 C20H30O6 57.0703:[C4H7+H]+H+;71.0844:[C5H8+2H]+H+;83.0856:[C6H9+H]+H+;93.0697:[C7H11-2H]+;95.018:[C5H5O2-2H]+;95.0853:[C7H11]+;97.1009:[C7H11+H]+H+;99.0446:[C5H8O2-H]+;124.0492:[C7H9O2-H]+;139.0754:[C8H10O2]+H+;151.042:[C8H9O3-2H]+;197.0764:[C10H15O4-2H]+;209.1205:[C12H16O3]+H+;223.1305:[C13H18O3]+H+;227.1291:[C12H20O4-H]+;243.1294:[C12H19O5]+;309.205:[C18H27O4+H]+H+;321.2108:[C19H30O4-H]+;322.2118:[C19H30O4]+;327.2227:[C18H28O5+2H]+H+;336.1857:[C19H25O5+2H]+H+;339.2202:[C19H30O5]+H+;340.2239:[C19H30O5+H]+H+;353.1952:[C19H27O6+H]+H+;354.1964:[C19H28O6+H]+H+ UHFFFAOYSA UVJNJQSZPMSYRE 468.9285973773994 57.0703_19.0;71.0844_11.2;83.0856_11.2;93.0697_11.5;95.018_22.2;95.0853_24.4;97.1009_10.5;99.0446_11.0;124.0492_9.7;139.0754_11.5;151.042_14.9;197.0764_17.8;209.1205_10.7;223.1305_12.2;227.1291_12.4;243.1294_10.5;309.205_9.7;321.2108_292.4;322.2118_65.8;327.2227_12.9;336.1857_41.4;339.2202_999.0;340.2239_175.4;353.1952_11.2;354.1964_177.9 25 71 1480 1480_CNP0296478 0.9404482487106549 0.8678413672270499 InChI=1S/C20H30O6/c1-10(2)5-17(23)26-16-7-14(22)18-11(3)6-15-13(8-20(16,18)9-21)12(4)19(24)25-15/h10-11,13-16,18,21-22H,4-9H2,1-3H3 712.0;348.0;1203.0;1244.0;696.0;1504.0;796.0;1144.0;796.0;1404.0;1604.0;1044.0;1156.0;808.0;708.0;696.0;1520.0;448.0;696.0;708.0;808.0;1592.0;448.0 2 57.0703:[C]([C])([C])[C];71.0844:[C]([C])([C])[C][C];93.0697:[C]([C])[C][C][C][C]=[C];95.018:C1(=[C])[C][C]OC1=O;95.0853:[C]([C])[C][C][C][C]=[C];97.1009:[C]([C])[C][C][C][C]=[C];99.0446:[C]([C])[C]C(=O)O[C];124.0492:C1(=[C])[C]([C])[C]([C])OC1=O;139.0754:[C]([C])[C][C]1[C]C(=[C])C(=O)O1;151.042:C1(=[C])[C]([C][C][C][O])[C]OC1=O;197.0764:[C]([C])[C]C(=O)O[C]1[C][C]([C][C]1[C][O])[O];209.1205:[C]1([C])[C][C]2[C]([C][C]([C][O])[C]1)C(=[C])C(=O)O2;223.1305:[C]([C])([C])[C]C(=O)O[C]1[C][C]([C]([C][C])[C]1[C])[O];227.1291:[C]([C])([C])[C]C(=O)O[C]1[C][C]([C]C1([C])[C][O])[O];309.205:[C]([C])[C]C(=O)O[C]1[C][C]([C]2[C]([C])[C][C][C]([C]C12[C][O])[C]=[C])[O];321.2108:[C]([C])([C])[C]C(=O)O[C]1[C][C]([C]2[C]([C])[C][C][C]([C]C12[C][O])[C]=[C])[O];322.2118:[C]([C])([C])[C]C(=O)O[C]1[C][C]([C]2[C]([C])[C][C][C]([C]C12[C][O])[C]=[C])[O];327.2227:[C]([C])([C])[C]C(=O)O[C]1[C][C]([C]2[C]([C])[C][C]([C]([C]C12[C][O])[C])[O])[O];336.1857:[C]([C])([C])[C]C(=O)O[C]1[C][C]([C]2[C]([C])[C][C]3[C]([C][C]12)C(=[C])C(=O)O3)[O];339.2202:[C]([C])([C])[C]C(=O)O[C]1[C][C]([C]2[C]([C])[C][C]([C]([C]C12[C][O])[C]=[C])[O])[O];340.2239:[C]([C])([C])[C]C(=O)O[C]1[C][C]([C]2[C]([C])[C][C]([C]([C]C12[C][O])[C]=[C])[O])[O];353.1952:[C]([C])[C]C(=O)O[C]1[C][C]([C]2[C]([C])[C][C]3[C]([C]C12[C][O])C(=[C])C(=O)O3)[O];354.1964:[C]([C])([C])[C]C(=O)O[C]1[C][C]([C]2[C]([C])[C][C]3[C]([C]C12[C][O])[C]C(=O)O3)[O] 366.20423868 CNP0298008 C20H30O6 57.0703:[C4H9]+;71.0844:[C5H9+H]+H+;93.0697:[C7H10-H]+;95.018:[C5H4O2-H]+;95.0853:[C7H10]+H+;97.1009:[C7H10+2H]+H+;99.0446:[C5H7O2]+;124.0492:[C7H8O2]+;139.0754:[C8H10O2]+H+;151.042:[C8H9O3-2H]+;197.0764:[C10H15O4-2H]+;209.1205:[C12H16O3]+H+;223.1305:[C13H20O3-H]+;227.1291:[C12H20O4-H]+;309.205:[C18H27O4+H]+H+;321.2108:[C19H30O4-H]+;322.2118:[C19H30O4]+;327.2227:[C18H28O5+2H]+H+;336.1857:[C19H26O5+H]+H+;339.2202:[C19H30O5]+H+;340.2239:[C19H30O5+H]+H+;353.1952:[C19H27O6+H]+H+;354.1964:[C19H28O6+H]+H+ UHFFFAOYSA NEXYYLNXGUSIGP 468.0164040899135 57.0703_19.0;71.0844_11.2;93.0697_11.5;95.018_22.2;95.0853_24.4;97.1009_10.5;99.0446_11.0;124.0492_9.7;139.0754_11.5;151.042_14.9;197.0764_17.8;209.1205_10.7;223.1305_12.2;227.1291_12.4;309.205_9.7;321.2108_292.4;322.2118_65.8;327.2227_12.9;336.1857_41.4;339.2202_999.0;340.2239_175.4;353.1952_11.2;354.1964_177.9 23 71 1480 1480_CNP0298008 0.9409949413498099 0.867078401574971 InChI=1S/C20H30O6/c1-13-14-6-11-20(4)15(25-20)7-10-18(2,26-23)8-5-9-19(3,22)16(12-14)24-17(13)21/h5,8,14-16,22-23H,1,6-7,9-12H2,2-4H3 712.0;1144.0;1520.0;1144.0;1616.0;1256.0;1408.0;1056.0;1156.0;796.0;1404.0;696.0;696.0;1244.0;696.0;696.0;796.0;1044.0;1044.0;808.0;708.0;1520.0;694.0;708.0;808.0;448.0 2 57.0703:[C][C][C][C];71.0844:[C]([C])[C]([C])[C];83.0856:[C][C][C]([C])[C]=[C];85.1005:[C]([C])[C]([C])[C][C];93.0697:[C](=[C][C])[C]([C])[C][C];95.018:[C]1[C][C]OC([C]1)=O;95.0853:[C](=[C][C])[C]([C])[C][C];97.1009:[C](=[C][C])[C]([C])[C][C];99.0446:[C](=[C])C([C])([C])O[O];109.101:[C]([C][C]([C])[C]=[C])[C][C];124.0492:C1(=[C])[C]([C])[C][C]OC1=O;139.0754:[C][C][C]1[C][C]OC(C1=[C])=O;151.042:C1(=[C])[C][C][C]([C]([C])[O])OC1=O;209.1205:[C]([C][C]1[C][C]OC(C1=[C])=O)C2([C])[C]([C])O2;223.1305:[C]=[C][C]C([C])([C]1[C][C]([C][C])C(=[C])C(=O)O1)[O];227.1291:[C](=[C][C][C]([C])[O])C([C])([C][C][C]1[C]([C])O1)O[O];243.1294:[C](=[C][C]C([C])([C]([C])O[C]=O)[O])C([C])([C][C])O[O];309.205:[C](=[C][C][C]([C])[O])C([C])([C][C][C]1C([C])([C][C][C]([C])[C]=[C])O1)O[O];321.2108:[C]1=[C][C]C([C])([C][C][C]([C][C]C2([C])[C]([C][C]C1([C])O[O])O2)[C]=[C])[O];322.2118:[C]1=[C][C]C([C])([C][C][C]([C][C]C2([C])[C]([C][C]C1([C])O[O])O2)[C]=[C])[O];327.2227:[C]1=[C][C]C([C])([C]([C][C]([C][C]C2([C])[C]([C][C]C1([C])O[O])O2)[C])[O])[O];336.1857:[C]1=[C][C]C([C])([C]2[C][C]([C][C]C3([C])[C]([C][C][C]1[O])O3)C(=[C])C(=O)O2)[O];339.2202:[C]1=[C][C]C([C])([C]([C][C]([C][C]C2([C])[C]([C][C]C1([C])O[O])O2)[C]=[C])[O])[O];340.2239:[C]1=[C][C]C([C])([C]([C][C]([C][C]C2([C])[C]([C][C]C1([C])O[O])O2)[C]=[C])[O])[O];353.1952:[C]1=[C][C]C([C])([C]2[C][C]([C][C]C3([C])[C]([C][C][C]1O[O])O3)C(=[C])C(=O)O2)[O];354.1964:[C]1=[C][C]C([C])([C]2[C][C]([C][C]C3([C])[C]([C][C]C1([C])O[O])O3)[C]C(=O)O2)[O] 366.20423868 CNP0429822 C20H30O6 57.0703:[C4H7+H]+H+;71.0844:[C5H8+2H]+H+;83.0856:[C6H9+H]+H+;85.1005:[C6H10+2H]+H+;93.0697:[C7H11-2H]+;95.018:[C5H4O2-H]+;95.0853:[C7H11]+;97.1009:[C7H11+H]+H+;99.0446:[C5H8O2-H]+;109.101:[C8H12]+H+;124.0492:[C7H8O2]+;139.0754:[C8H10O2]+H+;151.042:[C8H9O3-2H]+;209.1205:[C12H16O3]+H+;223.1305:[C13H18O3]+H+;227.1291:[C12H20O4-H]+;243.1294:[C12H19O5]+;309.205:[C18H29O4]+;321.2108:[C19H30O4-H]+;322.2118:[C19H30O4]+;327.2227:[C18H28O5+2H]+H+;336.1857:[C19H25O5+2H]+H+;339.2202:[C19H30O5]+H+;340.2239:[C19H30O5+H]+H+;353.1952:[C19H27O6+H]+H+;354.1964:[C19H28O6+H]+H+ UHFFFAOYSA IDJKTYXFVCMLQD 467.6049458967289 57.0703_19.0;71.0844_11.2;83.0856_11.2;85.1005_17.5;93.0697_11.5;95.018_22.2;95.0853_24.4;97.1009_10.5;99.0446_11.0;109.101_21.0;124.0492_9.7;139.0754_11.5;151.042_14.9;209.1205_10.7;223.1305_12.2;227.1291_12.4;243.1294_10.5;309.205_9.7;321.2108_292.4;322.2118_65.8;327.2227_12.9;336.1857_41.4;339.2202_999.0;340.2239_175.4;353.1952_11.2;354.1964_177.9 26 71 1480 1480_CNP0429822 0.9395048853612614 0.8645763197275916 InChI=1S/C20H30O6/c1-10(2)8-15(22)25-14-7-6-11(3)20(24)17-16(12(4)18(23)26-17)13(21)9-19(14,20)5/h10,12-14,16-17,21,24H,3,6-9H2,1-2,4-5H3 712.0;348.0;1203.0;796.0;1144.0;1044.0;796.0;1144.0;1156.0;696.0;1156.0;808.0;708.0;1056.0;1520.0;696.0;1056.0;708.0;808.0;1592.0;448.0 2 57.0703:[C]([C])([C])[C];71.0844:[C]([C])([C])[C][C];99.0446:[C]1([C])[C][C]OC1=O;124.0492:[C]1([C])[C]([C][C])[C]OC1=O;139.0754:[C]1[C]C(=[C])[C]([C]([C])[C]1[O])[O];151.042:[C](=[C])[C]([C]1[C][C]([C])C(=O)O1)[O];197.0764:[C]1([C])[C]2[C]([C][C]([C])[C]([C]2OC1=O)[O])[O];208.0599:[C](=[C])C1([C]2[C]([C]C(=O)O2)[C]([C][C]1[C])[O])[O];209.1205:[C]1[C]C(=[C])[C]([C]([C])[C]1OC([C][C][C])=O)[O];223.1305:[C]1[C]C(=[C])[C]([C]([C])[C]1OC([C][C]([C])[C])=O)[O];227.1291:[C]1[C]C(=[C])[C](C([C])([C][C][O])[C]1OC([C])=O)[O];243.1294:[C]1([C])[C]2[C]([C]C([C])([C]([C])[O])[C]([C]2OC1=O)[O])[O];309.205:[C]1[C]C(=[C])C2([C][C]([C][C])[C]([C]C2([C])[C]1OC([C][C][C])=O)[O])[O];321.2108:[C]1[C]C(=[C])C2([C][C]([C][C])[C]([C]C2([C])[C]1OC([C][C]([C])[C])=O)[O])[O];322.2118:[C]1[C]C(=[C])C2([C][C]([C][C])[C]([C]C2([C])[C]1OC([C][C]([C])[C])=O)[O])[O];327.2227:[C]1[C][C]C2([C]([C]([C][C])[C]([C]C2([C])[C]1OC([C][C]([C])[C])=O)[O])[O])[O];336.1857:[C]1[C]C(=[C])C([C]2[C][C]([C])C(=O)O2)(C([C])([C])[C]1OC([C][C]([C])[C])=O)[O];339.2202:[C]1[C]C(=[C])C2([C]([C]([C][C])[C]([C]C2([C])[C]1OC([C][C]([C])[C])=O)[O])[O])[O];340.2239:[C]1[C]C(=[C])C2([C]([C]([C][C])[C]([C]C2([C])[C]1OC([C][C]([C])[C])=O)[O])[O])[O];353.1952:[C]1[C]C(=[C])C2([C]3[C]([C]([C])C(=O)O3)[C]([C]C2([C])[C]1OC([C][C][C])=O)[O])[O];354.1964:[C]1[C][C]C2([C]3[C]([C]([C])C(=O)O3)[C]([C]C2([C])[C]1OC([C][C]([C])[C])=O)[O])[O] 366.20423868 CNP0266200 C20H30O6 57.0703:[C4H9]+;71.0844:[C5H9+H]+H+;99.0446:[C5H6O2]+H+;124.0492:[C7H8O2]+;139.0754:[C8H11O2]+;151.042:[C8H9O3-2H]+;197.0764:[C10H14O4-H]+;208.0599:[C11H13O4-H]+;209.1205:[C12H17O3]+;223.1305:[C13H20O3-H]+;227.1291:[C12H17O4+H]+H+;243.1294:[C12H17O5+H]+H+;309.205:[C18H27O4+H]+H+;321.2108:[C19H30O4-H]+;322.2118:[C19H30O4]+;327.2227:[C18H28O5+2H]+H+;336.1857:[C19H28O5]+;339.2202:[C19H30O5]+H+;340.2239:[C19H30O5+H]+H+;353.1952:[C19H27O6+H]+H+;354.1964:[C19H28O6+H]+H+ UHFFFAOYSA YCYCGQNRCSCZAZ 466.2556032712549 57.0703_19.0;71.0844_11.2;99.0446_11.0;124.0492_9.7;139.0754_11.5;151.042_14.9;197.0764_17.8;208.0599_11.7;209.1205_10.7;223.1305_12.2;227.1291_12.4;243.1294_10.5;309.205_9.7;321.2108_292.4;322.2118_65.8;327.2227_12.9;336.1857_41.4;339.2202_999.0;340.2239_175.4;353.1952_11.2;354.1964_177.9 21 71 1480 1480_CNP0266200 0.9404689610368947 0.8640929216861769 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366.20423868 CNP0115027 C20H30O6 57.0703:[C4H8]+H+;71.0844:[C5H9+H]+H+;83.0856:[C6H11]+;85.1005:[C6H11+H]+H+;95.018:[C5H5O2-2H]+;95.0853:[C7H13-2H]+;97.1009:[C7H13]+;99.0446:[C5H5O2+H]+H+;109.101:[C8H15-2H]+;124.0492:[C7H7O2]+H+;139.0754:[C8H10O2]+H+;197.0764:[C10H15O4-2H]+;209.1205:[C12H18O3-H]+;223.1305:[C13H21O3-2H]+;227.1291:[C12H20O4-H]+;309.205:[C18H28O4]+H+;321.2108:[C19H28O4]+H+;322.2118:[C19H30O4]+;327.2227:[C18H29O5+H]+H+;336.1857:[C19H28O5]+;339.2202:[C19H30O5]+H+;340.2239:[C19H30O5+H]+H+;353.1952:[C19H27O6+H]+H+;354.1964:[C19H28O6+H]+H+ UHFFFAOYSA IXIMUJVTRALEPX 465.9110389889893 57.0703_19.0;71.0844_11.2;83.0856_11.2;85.1005_17.5;95.018_22.2;95.0853_24.4;97.1009_10.5;99.0446_11.0;109.101_21.0;124.0492_9.7;139.0754_11.5;197.0764_17.8;209.1205_10.7;223.1305_12.2;227.1291_12.4;309.205_9.7;321.2108_292.4;322.2118_65.8;327.2227_12.9;336.1857_41.4;339.2202_999.0;340.2239_175.4;353.1952_11.2;354.1964_177.9 24 71 1480 1480_CNP0115027 0.9386145579076003 0.8634098278610045 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366.20423868 CNP0209637 C20H30O6 57.0703:[C4H9]+;71.0844:[C5H9+H]+H+;99.0446:[C5H6O2]+H+;124.0492:[C7H9O2-H]+;139.0754:[C8H12O2-H]+;151.042:[C8H9O3-2H]+;197.0764:[C10H13O4]+;208.0599:[C11H14O4-2H]+;209.1205:[C12H17O3]+;223.1305:[C13H17O3+H]+H+;227.1291:[C12H18O4]+H+;243.1294:[C12H17O5+H]+H+;309.205:[C18H27O4+H]+H+;321.2108:[C19H30O4-H]+;322.2118:[C19H30O4]+;327.2227:[C18H28O5+2H]+H+;336.1857:[C19H28O5]+;339.2202:[C19H30O5]+H+;340.2239:[C19H30O5+H]+H+;353.1952:[C19H27O6+H]+H+;354.1964:[C19H28O6+H]+H+ UHFFFAOYSA PPHALYJHOZQUDO 465.6265282473889 57.0703_19.0;71.0844_11.2;99.0446_11.0;124.0492_9.7;139.0754_11.5;151.042_14.9;197.0764_17.8;208.0599_11.7;209.1205_10.7;223.1305_12.2;227.1291_12.4;243.1294_10.5;309.205_9.7;321.2108_292.4;322.2118_65.8;327.2227_12.9;336.1857_41.4;339.2202_999.0;340.2239_175.4;353.1952_11.2;354.1964_177.9 21 71 1480 1480_CNP0209637 0.9386843637972596 0.8626495465910503 InChI=1S/C20H30O6/c1-6-10(2)17(22)26-19-20(5)8-13-12(4)18(23)25-15(13)7-11(3)16(20)14(21)9-24-19/h10-11,13-16,19,21H,4,6-9H2,1-3,5H3 712.0;348.0;1203.0;1392.0;1592.0;1504.0;796.0;1404.0;1392.0;1056.0;696.0;696.0;1244.0;1604.0;1144.0;696.0;796.0;1156.0;808.0;708.0;1520.0;696.0;708.0;808.0;448.0 2 57.0703:[C]([C])[C][C];71.0844:[C]([C])[C]([C])[C];83.0856:[C]([C])[C][C]([C])[C];85.1005:[C]([C])[C][C]([C])[C];93.0697:[C]([C])[C][C][C][C]=[C];95.018:C1(=[C])[C][C]OC1=O;95.0853:[C]([C])[C][C][C][C]=[C];97.1009:[C]([C])([C])[C][C]([C])[C];99.0446:[C]([C])([C])C(=O)O[C];124.0492:C1(=[C])[C]([C])[C]([C])OC1=O;139.0754:[C]([C])[C][C]1[C]C(=[C])C(=O)O1;197.0764:[C]([C])([C])C(=O)O[C]1[C]([C])[C][C]([C]O1)[O];208.0599:C1(=[C])[C]([C][C]([C])[C][C]([C][O])[O])[C]OC1=O;209.1205:[C]1[C][C]2[C]([C][C]([C])[C]1[C][O])C(=[C])C(=O)O2;223.1305:[C]1([C])[C][C]2[C]([C][C]([C])[C]1[C][O])C(=[C])C(=O)O2;227.1291:[C]([C])[C]([C])C(=O)O[C]1C([C])([C])[C][C]([C]O1)[O];309.205:[C]([C])([C])C(=O)O[C]1C2([C])[C][C]([C]=[C])[C][C][C]([C])[C]2[C]([C]O1)[O];321.2108:[C]([C])[C]([C])C(=O)O[C]1C2([C])[C][C]([C]=[C])[C][C][C]([C])[C]2[C]([C]O1)[O];322.2118:[C]([C])[C]([C])C(=O)O[C]1C2([C])[C][C]([C]=[C])[C][C][C]([C])[C]2[C]([C]O1)[O];327.2227:[C]([C])[C]([C])C(=O)O[C]1C2([C])[C][C]([C])[C]([C][C]([C])[C]2[C]([C]O1)[O])[O];336.1857:[C]([C])[C]([C])C(=O)O[C](C1([C])[C][C]2C(=[C])C(=O)O[C]2[C][C]([C])[C]1)O[C];339.2202:[C]([C])[C]([C])C(=O)O[C]1C2([C])[C][C]([C]=[C])[C]([C][C]([C])[C]2[C]([C]O1)[O])[O];340.2239:[C]([C])[C]([C])C(=O)O[C]1C2([C])[C][C]([C]=[C])[C]([C][C]([C])[C]2[C]([C]O1)[O])[O];353.1952:[C]([C])([C])C(=O)O[C]1C2([C])[C][C]3C(=[C])C(=O)O[C]3[C][C]([C])[C]2[C]([C]O1)[O];354.1964:[C]([C])[C]([C])C(=O)O[C]1C2([C])[C][C]3[C]C(=O)O[C]3[C][C]([C])[C]2[C]([C]O1)[O] 366.20423868 CNP0306804 C20H30O6 57.0703:[C4H9]+;71.0844:[C5H9+H]+H+;83.0856:[C6H10]+H+;85.1005:[C6H10+2H]+H+;93.0697:[C7H10-H]+;95.018:[C5H4O2-H]+;95.0853:[C7H10]+H+;97.1009:[C7H12]+H+;99.0446:[C5H7O2]+;124.0492:[C7H8O2]+;139.0754:[C8H10O2]+H+;197.0764:[C10H15O4-2H]+;208.0599:[C11H14O4-2H]+;209.1205:[C12H15O3+H]+H+;223.1305:[C13H18O3]+H+;227.1291:[C12H20O4-H]+;309.205:[C18H27O4+H]+H+;321.2108:[C19H30O4-H]+;322.2118:[C19H30O4]+;327.2227:[C18H28O5+2H]+H+;336.1857:[C19H28O5]+;339.2202:[C19H30O5]+H+;340.2239:[C19H30O5+H]+H+;353.1952:[C19H27O6+H]+H+;354.1964:[C19H28O6+H]+H+ UHFFFAOYSA JVXPGZAKWVHPLQ 465.2165177091752 57.0703_19.0;71.0844_11.2;83.0856_11.2;85.1005_17.5;93.0697_11.5;95.018_22.2;95.0853_24.4;97.1009_10.5;99.0446_11.0;124.0492_9.7;139.0754_11.5;197.0764_17.8;208.0599_11.7;209.1205_10.7;223.1305_12.2;227.1291_12.4;309.205_9.7;321.2108_292.4;322.2118_65.8;327.2227_12.9;336.1857_41.4;339.2202_999.0;340.2239_175.4;353.1952_11.2;354.1964_177.9 25 71 1480 1480_CNP0306804 0.9340876776677802 0.8623888035711755 InChI=1S/C21H26N4O2/c26-21-24-8-7-23(13-16-11-17-3-1-2-4-20(17)22-12-16)14-19(24)15-25(21)18-5-9-27-10-6-18/h1-4,11-12,18-19H,5-10,13-15H2 753.0;1935.0;1113.0;1058.0;1125.0;1420.0;1325.0;710.0;405.0;1115.0;753.0;1529.0;1015.0;1639.0;1430.0;1330.0;1463.0;708.0;610.0;1670.0;610.0;710.0;653.0 2 57.0703:[C][C][C][C];58.0643:[C][C][N][C];71.0844:[C][C][C][C][C];86.0959:[C]([C])[N][C]([C])[C];91.0545:[c]1[c][c]c([c])[c][c]1;95.018:[C]1([C])[C][N]C([N]1)=O;99.0446:[C]1([C])[C][N]C([N]1)=O;139.0754:[C]1[C][N][C][C]2[C][N]C(N12)=O;159.1159:[c]1[c][c]c([c][c][C][N][C][C])[c][c]1;209.1205:[C]([C])N1[C]([C])[C]N([C]2[C][C]O[C][C]2)C1=O;223.1305:[C]1[C][N][C][C]2[C]N([C]3[C][C]O[C][C]3)C(N12)=O;227.1291:[c]1[c][c]c2[c]c([c]nc2[c]1)[C]N3[C][C][N][C][C]3;243.1294:[C]1[C]N([C]c2[c]c([c])[c]n[c]2)[C][C]3[C][N]C(N13)=O;309.205:[c]1[c][c]c2[c]c([c]nc2[c]1)[C]N3[C][C]N4[C]([C]3)[C]N([C]([C])[C])[C]4;321.2108:[c]1[c][c]c2[c]c([c]nc2[c]1)[C]N3[C][C][N][C]([C]3)[C][N][C]([C][C])[C][C];322.2118:[c]1[c][c]c2[c]c([c]nc2[c]1)[C]N3[C][C][N][C]([C]3)[C][N][C]([C][C])[C][C];327.2227:[c]1[c][c]c2[c]c([c]nc2[c]1)[C][N][C][C]([C][N][C]3[C][C]O[C][C]3)[N][C];336.1857:[c]1[c][c]c2[c]c([c]nc2[c]1)[C]N3[C][C]N4[C]([C]3)[C]N([C]([C])[C][C])C4=O;337.1857:[c]([c])c1[c]c([c]nc1[c][c])[C]N([C])[C][C][C]N([C]2[C][C]O[C][C]2)[C]=O;339.2202:[c]1[c][c]c2[c]c([c]nc2[c]1)[C]N3[C][C][N][C]([C]3)[C][N][C]4[C][C]O[C][C]4;340.2239:[c]1[c][c]c2[c]c([c]nc2[c]1)[C]N3[C][C][N][C]([C]3)[C][N][C]4[C][C]O[C][C]4;353.1952:[c]1[c][c]c2[c]c([c]nc2[c]1)[C][N][C][C]3[C]N([C]4[C][C]O[C][C]4)C(N3[C])=O;354.1964:[c]1[c][c]c2[c]c([c]nc2[c]1)[C][N][C][C]3[C]N([C]4[C][C]O[C][C]4)C(N3[C])=O 366.205576072 CNP0013883 C21H26N4O2 57.0703:[C4H7+H]+H+;58.0643:[C3H6N+H]+H+;71.0844:[C5H9+H]+H+;86.0959:[C5H9N+2H]+H+;91.0545:[C7H5+H]+H+;95.018:[C4H5N2O-2H]+;99.0446:[C4H5N2O+H]+H+;139.0754:[C6H9N3O]+;159.1159:[C11H11N+H]+H+;209.1205:[C11H18N2O2-H]+;223.1305:[C11H18N3O2-H]+;227.1291:[C14H15N3+H]+H+;243.1294:[C13H14N4O]+H+;309.205:[C19H22N4+2H]+H+;321.2108:[C20H26N4-H]+;322.2118:[C20H26N4]+;327.2227:[C19H24N4O+2H]+H+;336.1857:[C20H24N4O]+;337.1857:[C20H24N3O2-H]+;339.2202:[C20H26N4O]+H+;340.2239:[C20H26N4O+H]+H+;353.1952:[C20H24N4O2]+H+;354.1964:[C20H24N4O2+H]+H+ UHFFFAOYSA WVMFNPMPNLHBOR 465.0759021368348 57.0703_19.0;58.0643_21.0;71.0844_11.2;86.0959_31.7;91.0545_9.7;95.018_22.2;99.0446_11.0;139.0754_11.5;159.1159_29.2;209.1205_10.7;223.1305_12.2;227.1291_12.4;243.1294_10.5;309.205_9.7;321.2108_292.4;322.2118_65.8;327.2227_12.9;336.1857_41.4;337.1857_34.1;339.2202_999.0;340.2239_175.4;353.1952_11.2;354.1964_177.9 23 71 1480 1480_CNP0013883 0.9310618517764047 0.8620435316996559 InChI=1S/C20H30O6/c1-6-10(2)17(22)25-14-9-13(21)19(4)8-7-12-11(3)18(23)26-15(12)16(19)20(14,5)24/h10,12-16,21,24H,3,6-9H2,1-2,4-5H3 712.0;348.0;1203.0;1244.0;696.0;1492.0;796.0;1156.0;1044.0;1392.0;1392.0;1044.0;1156.0;808.0;708.0;696.0;1520.0;696.0;1056.0;708.0;808.0;1592.0;448.0 2 57.0703:[C]([C])[C][C];71.0844:[C]([C])[C]([C])[C];93.0697:[C]([C][C][C]=[C])[C][C];95.018:C1(=[C])[C][C]OC1=O;95.0853:[C]([C][C][C]=[C])[C][C];99.0446:[C]([C])([C])C(=O)O[C];124.0492:[C][C][C]1C(=[C])C(=O)O[C]1;139.0754:[C]([C])[C]([C])C(=O)O[C][C][C];151.042:C1(=[C])[C][C]([C][C]([C])[O])OC1=O;197.0764:[C]1([C][C](C([C])([C]C1([C])[C])[O])O[C]=O)[O];209.1205:[C]1[C][C]2C(=[C])C(=O)O[C]2[C]C1([C])[C]([C])[O];223.1305:[C]1[C][C]2C(=[C])C(=O)O[C]2[C]([C]1[C])C([C])([C])[O];227.1291:[C]([C])([C])C(=O)O[C]1[C][C]([C]([C])[C]C1([C])[O])[O];243.1294:[C]([C])[C]([C])C(=O)O[C]([C])C([C])([C][C]O[C]=O)[O];309.205:[C]1[C][C]([C]=[C])[C][C]2C1([C])[C]([C][C](C2([C])[O])OC([C]([C])[C])=O)[O];321.2108:[C]([C])[C]([C])C(=O)O[C]1[C][C](C2([C])[C][C][C]([C]=[C])[C][C]2C1([C])[O])[O];322.2118:[C]([C])[C]([C])C(=O)O[C]1[C][C](C2([C])[C][C][C]([C]=[C])[C][C]2C1([C])[O])[O];327.2227:[C]([C])[C]([C])C(=O)O[C]1[C][C](C2([C])[C][C][C]([C])[C]([C]2C1([C])[O])[O])[O];336.1857:[C]([C])[C]([C])C(=O)O[C]([C])C([C])([C]1[C]2[C]([C][C][C]1[C])C(=[C])C(=O)O2)[O];339.2202:[C]([C])[C]([C])C(=O)O[C]1[C][C](C2([C])[C][C][C]([C]=[C])[C]([C]2C1([C])[O])[O])[O];340.2239:[C]([C])[C]([C])C(=O)O[C]1[C][C](C2([C])[C][C][C]([C]=[C])[C]([C]2C1([C])[O])[O])[O];353.1952:[C]1[C][C]2C(=[C])C(=O)O[C]2[C]3C1([C])[C]([C][C](C3([C])[O])OC([C]([C])[C])=O)[O];354.1964:[C]([C])[C]([C])C(=O)O[C]1[C][C](C2([C])[C][C][C]3[C]C(=O)O[C]3[C]2C1([C])[O])[O] 366.20423868 CNP0144350 C20H30O6 57.0703:[C4H9]+;71.0844:[C5H9+H]+H+;93.0697:[C7H10-H]+;95.018:[C5H4O2-H]+;95.0853:[C7H10]+H+;99.0446:[C5H7O2]+;124.0492:[C7H8O2]+;139.0754:[C8H11O2]+;151.042:[C8H9O3-2H]+;197.0764:[C10H15O4-2H]+;209.1205:[C12H16O3]+H+;223.1305:[C13H17O3+H]+H+;227.1291:[C12H19O4]+;243.1294:[C12H18O5]+H+;309.205:[C18H27O4+H]+H+;321.2108:[C19H30O4-H]+;322.2118:[C19H30O4]+;327.2227:[C18H28O5+2H]+H+;336.1857:[C19H28O5]+;339.2202:[C19H30O5]+H+;340.2239:[C19H30O5+H]+H+;353.1952:[C19H27O6+H]+H+;354.1964:[C19H28O6+H]+H+ UHFFFAOYSA RDUFWRJKBOIRBE 464.8897011721834 57.0703_19.0;71.0844_11.2;93.0697_11.5;95.018_22.2;95.0853_24.4;99.0446_11.0;124.0492_9.7;139.0754_11.5;151.042_14.9;197.0764_17.8;209.1205_10.7;223.1305_12.2;227.1291_12.4;243.1294_10.5;309.205_9.7;321.2108_292.4;322.2118_65.8;327.2227_12.9;336.1857_41.4;339.2202_999.0;340.2239_175.4;353.1952_11.2;354.1964_177.9 23 71 1480 1480_CNP0144350 0.9404563756194116 0.8619666268623518 InChI=1S/C20H30O6/c1-12-17(24)18(25)20(11-22)14(9-21)4-3-5-15(20)19(12,2)7-6-13-8-16(23)26-10-13/h4,8,12,15,17-18,21-22,24-25H,3,5-7,9-11H2,1-2H3 796.0;1144.0;1144.0;1044.0;1144.0;1156.0;1856.0;696.0;1256.0;696.0;1656.0;1756.0;448.0;696.0;808.0;708.0;1392.0;1072.0;1044.0;448.0;696.0;708.0;808.0;448.0 2 57.0703:[C]([C])[C][C];71.0844:[C]([C])[C]([C])[C];83.0856:[C]([C])[C]([C])[C][C];85.1005:[C]([C])[C]([C])[C][C];93.0697:[C]([C][C])[C]([C])[C][C];95.018:[C][C][C]=[C]C(=O)[O];95.0853:[C]([C][C])[C]([C])[C][C];97.1009:[C]([C][C])[C]([C])[C][C];99.0446:C1([C])=[C]C(=O)O[C]1;109.101:[C]([C][C]=[C])[C]([C])[C][C];124.0492:[C]([C]C1=[C]C(=O)O[C]1)[C];139.0754:[C]([C]C1=[C]C(=O)O[C]1)[C][C];209.1205:[C]=1[C][C][C]C([C][O])(C1[C])[C]([C]([C][C])[O])[O];223.1305:[C]=1[C][C][C]2[C]([C])[C]([C])[C]([C]([C]2C1[C][O])[O])[O];227.1291:[C]([C]C1=[C]C(=O)O[C]1)[C]([C])[C]([C])[C]([C][O])[O];309.205:[C]=1[C][C][C]2C([C])([C][C][C]=[C])[C]([C])[C]([C](C2([C][O])C1[C][O])[O])[O];321.2108:[C]=1[C][C][C]2C([C])([C][C]C(=[C])[C])[C]([C])[C]([C](C2([C][O])C1[C][O])[O])[O];322.2118:[C]=1[C][C][C]2C([C])([C][C]C(=[C])[C])[C]([C])[C]([C](C2([C][O])C1[C][O])[O])[O];327.2227:[C]=1[C][C][C]2C([C])([C][C][C][C][O])[C]([C])[C]([C](C2([C][O])C1[C][O])[O])[O];336.1857:[C]=1[C][C][C]2C([C])([C][C]C3=[C]C(=O)O[C]3)[C]([C])[C]([C](C2([C][O])[C]1)[O])[O];339.2202:[C]=1[C][C][C]2C([C])([C][C]C(=[C])[C][O])[C]([C])[C]([C](C2([C][O])C1[C][O])[O])[O];340.2239:[C]=1[C][C][C]2C([C])([C][C]C(=[C])[C][O])[C]([C])[C]([C](C2([C][O])C1[C][O])[O])[O];353.1952:[C]=1[C][C][C]2C([C])([C][C]C3=[C]C(=O)O[C]3)[C][C]([C](C2([C][O])C1[C][O])[O])[O];354.1964:[C]([C]C1=[C]C(=O)O[C]1)C2([C])[C]([C])[C]([C](C([C][O])(C(=[C])[C][O])[C]2[C])[O])[O] 366.20423868 CNP0296140 C20H30O6 57.0703:[C4H7+H]+H+;71.0844:[C5H9+H]+H+;83.0856:[C6H11]+;85.1005:[C6H11+H]+H+;93.0697:[C7H11-2H]+;95.018:[C5H5O2-2H]+;95.0853:[C7H11]+;97.1009:[C7H11+H]+H+;99.0446:[C5H5O2+H]+H+;109.101:[C8H12]+H+;124.0492:[C7H7O2]+H+;139.0754:[C8H10O2]+H+;209.1205:[C12H18O3-H]+;223.1305:[C13H19O3]+;227.1291:[C12H18O4]+H+;309.205:[C18H28O4]+H+;321.2108:[C19H30O4-H]+;322.2118:[C19H30O4]+;327.2227:[C18H29O5+H]+H+;336.1857:[C19H26O5+H]+H+;339.2202:[C19H30O5]+H+;340.2239:[C19H30O5+H]+H+;353.1952:[C19H27O6+H]+H+;354.1964:[C19H28O6+H]+H+ UHFFFAOYSA YUFGJYIDPLWPAF 464.8482273190446 57.0703_19.0;71.0844_11.2;83.0856_11.2;85.1005_17.5;93.0697_11.5;95.018_22.2;95.0853_24.4;97.1009_10.5;99.0446_11.0;109.101_21.0;124.0492_9.7;139.0754_11.5;209.1205_10.7;223.1305_12.2;227.1291_12.4;309.205_9.7;321.2108_292.4;322.2118_65.8;327.2227_12.9;336.1857_41.4;339.2202_999.0;340.2239_175.4;353.1952_11.2;354.1964_177.9 24 71 1480 1480_CNP0296140 0.9372066524814868 0.8602900593240692 InChI=1S/C20H30O6/c1-9-10-5-6-11-18-8-4-7-17(2,3)12(18)15(23)20(25,26-16(18)24)19(11,13(9)21)14(10)22/h9-15,21-23,25H,4-8H2,1-3H3 796.0;696.0;696.0;796.0;696.0;1492.0;1392.0;1404.0;1392.0;1592.0;1044.0;1492.0;1492.0;1044.0;1404.0;1404.0;1404.0;1404.0;1156.0;808.0;708.0;1404.0;696.0;708.0;808.0;448.0 2 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366.20423868 CNP0079260 C20H30O6 57.0703:[C4H8]+H+;71.0844:[C5H10]+H+;83.0856:[C6H12-H]+;85.1005:[C6H12]+H+;95.0853:[C7H12-H]+;97.1009:[C7H13]+;99.0446:[C5H6O2]+H+;109.101:[C8H13]+;124.0492:[C7H10O2-2H]+;139.0754:[C8H11O2]+;149.1314:[C11H18-H]+;185.0486:[C8H10O5-H]+;197.0764:[C10H13O4]+;209.1205:[C12H16O3]+H+;223.1305:[C13H18O3]+H+;227.1291:[C12H18O4]+H+;243.1294:[C12H18O5]+H+;309.205:[C18H27O4+H]+H+;321.2108:[C19H30O4-H]+;322.2118:[C19H30O4]+;327.2227:[C18H30O5]+H+;336.1857:[C19H28O5]+;339.2202:[C19H30O5]+H+;340.2239:[C19H30O5+H]+H+;353.1952:[C19H27O6+H]+H+;354.1964:[C19H28O6+H]+H+ UHFFFAOYSA HZXNJXNYQASOMR 463.9440746246552 57.0703_19.0;71.0844_11.2;83.0856_11.2;85.1005_17.5;95.0853_24.4;97.1009_10.5;99.0446_11.0;109.101_21.0;124.0492_9.7;139.0754_11.5;149.1314_18.0;185.0486_10.0;197.0764_17.8;209.1205_10.7;223.1305_12.2;227.1291_12.4;243.1294_10.5;309.205_9.7;321.2108_292.4;322.2118_65.8;327.2227_12.9;336.1857_41.4;339.2202_999.0;340.2239_175.4;353.1952_11.2;354.1964_177.9 26 71 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366.20423868 CNP0248327 C20H30O6 57.0703:[C4H9]+;71.0844:[C5H9+H]+H+;93.0697:[C7H10-H]+;95.018:[C5H4O2-H]+;95.0853:[C7H10]+H+;97.1009:[C7H10+2H]+H+;99.0446:[C5H8O2-H]+;124.0492:[C7H8O2]+;139.0754:[C8H10O2]+H+;197.0764:[C10H15O4-2H]+;208.0599:[C11H13O4-H]+;209.1205:[C12H15O3+H]+H+;223.1305:[C13H19O3]+;227.1291:[C12H20O4-H]+;309.205:[C18H27O4+H]+H+;321.2108:[C19H30O4-H]+;322.2118:[C19H30O4]+;327.2227:[C18H28O5+2H]+H+;336.1857:[C19H28O5]+;339.2202:[C19H30O5]+H+;340.2239:[C19H30O5+H]+H+;353.1952:[C19H27O6+H]+H+;354.1964:[C19H28O6+H]+H+ UHFFFAOYSA LWWMKUMNVVIUJC 463.440435351768 57.0703_19.0;71.0844_11.2;93.0697_11.5;95.018_22.2;95.0853_24.4;97.1009_10.5;99.0446_11.0;124.0492_9.7;139.0754_11.5;197.0764_17.8;208.0599_11.7;209.1205_10.7;223.1305_12.2;227.1291_12.4;309.205_9.7;321.2108_292.4;322.2118_65.8;327.2227_12.9;336.1857_41.4;339.2202_999.0;340.2239_175.4;353.1952_11.2;354.1964_177.9 23 71 1480 1480_CNP0248327 0.9372129136303755 0.8579543253130766 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366.20423868 CNP0271414 C20H30O6 57.0703:[C4H9]+;71.0844:[C5H9+H]+H+;93.0697:[C7H10-H]+;95.018:[C5H4O2-H]+;95.0853:[C7H10]+H+;97.1009:[C7H10+2H]+H+;99.0446:[C5H7O2]+;124.0492:[C7H7O2]+H+;139.0754:[C8H10O2]+H+;151.042:[C8H9O3-2H]+;197.0764:[C10H13O4]+;209.1205:[C12H16O3]+H+;223.1305:[C13H17O3+H]+H+;227.1291:[C12H20O4-H]+;309.205:[C18H27O4+H]+H+;321.2108:[C19H30O4-H]+;322.2118:[C19H30O4]+;327.2227:[C18H28O5+2H]+H+;336.1857:[C19H28O5]+;339.2202:[C19H30O5]+H+;340.2239:[C19H30O5+H]+H+;353.1952:[C19H27O6+H]+H+;354.1964:[C19H28O6+H]+H+ UHFFFAOYSA PAYXKRFMXCYEDS 462.68444138519794 57.0703_19.0;71.0844_11.2;93.0697_11.5;95.018_22.2;95.0853_24.4;97.1009_10.5;99.0446_11.0;124.0492_9.7;139.0754_11.5;151.042_14.9;197.0764_17.8;209.1205_10.7;223.1305_12.2;227.1291_12.4;309.205_9.7;321.2108_292.4;322.2118_65.8;327.2227_12.9;336.1857_41.4;339.2202_999.0;340.2239_175.4;353.1952_11.2;354.1964_177.9 23 71 1480 1480_CNP0271414 0.9359641554521402 0.85776288462974 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57.0703:[C][C][C][C];71.0844:[C]([C])[C]([C])[C];83.0856:[C]([C])([C])[C]([C])[C];85.1005:[C]([C])([C])[C]([C])[C];95.018:C1([C])=[C]C(=O)O[C]1;95.0853:[C][C][C]([C])[C]([C])[C];97.1009:[C][C][C]([C])[C]([C])[C];99.0446:[C]([C])[C]([C]1[C]O1)[O];109.101:[C]([C])[C]([C])[C]([C])[C][C];124.0492:[C]([C])[C]([C])C1([C]O1)[C][O];139.0754:[C]1[C][C][C]([C])C2([C]O2)[C]1[O];149.1314:[C]1[C][C]([C])C([C])([C])[C]([C])[C]1[C];209.1205:[C]([C]C1=[C]C(=O)O[C]1[O])[C]([C])[C]([C])[C][C];223.1305:[C]1[C][C][C]([C])[C]2[C][C]([C](C3([C]O3)C12[C])[O])[O];243.1294:[C]([C]C1=[C]C(=O)O[C]1[O])[C]([C])[C][C][C]([C][O])[O];309.205:[C]([C][C][C][O])C1([C])[C]([C])[C][C]C2([C])[C]1[C][C]([C](C32[C]O3)[O])[O];321.2108:[C]([C][C]=[C][C]=O)C1([C])[C]([C])[C][C]C2([C])[C]1[C][C]([C](C32[C]O3)[O])[O];322.2118:[C]([C]C(=[C])[C][O])C1([C])[C]([C])[C][C]C2([C])[C]1[C][C]([C](C32[C]O3)[O])[O];327.2227:[C]([C][C][C]([O])[O])C1([C])[C]([C])[C][C]C2([C])[C]1[C][C]([C](C32[C]O3)[O])[O];336.1857:[C]([C]C1=[C]C(=O)O[C]1[O])C2([C])[C]([C])[C][C]C([C])([C]2[C])C3([C]O3)[C][O];339.2202:[C]([C]C(=[C])[C]([O])[O])C1([C])[C]([C])[C][C]C2([C])[C]1[C][C]([C](C32[C]O3)[O])[O];340.2239:[C]([C]C(=[C])[C]([O])[O])C1([C])[C]([C])[C][C]C2([C])[C]1[C][C]([C](C32[C]O3)[O])[O];353.1952:[C]([C]C1=[C]C(=O)O[C]1[O])C2([C])[C][C][C]C3([C])[C]2[C][C]([C](C43[C]O4)[O])[O];354.1964:[C]([C]C1=[C]C(=O)O[C]1[O])C([C])([C][C])[C]2[C][C]([C](C3([C]O3)C2([C])[C])[O])[O] 366.2042386799999 CNP0250874 C20H30O6 57.0703:[C4H8]+H+;71.0844:[C5H9+H]+H+;83.0856:[C6H11]+;85.1005:[C6H11+H]+H+;95.018:[C5H3O2]+;95.0853:[C7H13-2H]+;97.1009:[C7H13]+;99.0446:[C5H6O2]+H+;109.101:[C8H15-2H]+;124.0492:[C7H10O2-2H]+;139.0754:[C8H10O2]+H+;149.1314:[C11H19-2H]+;209.1205:[C12H18O3-H]+;223.1305:[C13H20O3-H]+;243.1294:[C12H17O5+H]+H+;309.205:[C18H29O4]+;321.2108:[C19H28O4]+H+;322.2118:[C19H30O4]+;327.2227:[C18H29O5+H]+H+;336.1857:[C19H28O5]+;339.2202:[C19H30O5]+H+;340.2239:[C19H30O5+H]+H+;353.1952:[C19H27O6+H]+H+;354.1964:[C19H28O6+H]+H+ UHFFFAOYSA QMWJARHMJRTJMQ 462.5811997288363 57.0703_19.0;71.0844_11.2;83.0856_11.2;85.1005_17.5;95.018_22.2;95.0853_24.4;97.1009_10.5;99.0446_11.0;109.101_21.0;124.0492_9.7;139.0754_11.5;149.1314_18.0;209.1205_10.7;223.1305_12.2;243.1294_10.5;309.205_9.7;321.2108_292.4;322.2118_65.8;327.2227_12.9;336.1857_41.4;339.2202_999.0;340.2239_175.4;353.1952_11.2;354.1964_177.9 24 71 1480 1480_CNP0250874 0.9349700850875393 0.8572781601748134 InChI=1S/C20H30O6/c1-9(2)6-15(22)26-14-8-12(21)17-10(3)7-13-16(11(4)19(24)25-13)18(23)20(14,17)5/h9-10,12-14,16-18,21,23H,4,6-8H2,1-3,5H3 712.0;348.0;1203.0;1244.0;696.0;1504.0;796.0;1156.0;796.0;1404.0;1604.0;1044.0;1156.0;808.0;708.0;1044.0;1520.0;696.0;696.0;708.0;808.0;1244.0;448.0 2 57.0703:[C]([C])([C])[C];71.0844:[C]([C])([C])[C][C];93.0697:[C]([C])[C][C][C][C]=[C];95.018:C1(=[C])[C][C]OC1=O;95.0853:[C]([C])[C][C][C][C]=[C];97.1009:[C]([C])[C][C][C][C]=[C];99.0446:[C]([C])[C]C(=O)O[C];124.0492:[C][C][C]1[C]C(=[C])C(=O)O1;139.0754:[C]([C])[C][C]1[C]C(=[C])C(=O)O1;151.042:[C][C][C]1[C](C(=[C])C(=O)O1)[C][O];197.0764:[C]([C])[C]1[C]([C][C](C1([C])[C][O])O[C]=O)[O];209.1205:[C]1([C])[C][C]2[C](C(=[C])C(=O)O2)[C]([C]([C])[C]1)[O];223.1305:[C]1([C])[C][C]2[C](C(=[C])C(=O)O2)[C](C([C])([C])[C]1)[O];227.1291:[C]([C])([C])[C]C(=O)O[C]1[C][C]([C]C1([C])[C][O])[O];309.205:[C]([C])[C]C(=O)O[C]1[C][C]([C]2[C]([C])[C][C][C]([C]=[C])[C](C12[C])[O])[O];321.2108:[C]([C])([C])[C]C(=O)O[C]1[C][C]([C]2[C]([C])[C][C][C]([C]=[C])[C](C12[C])[O])[O];322.2118:[C]([C])([C])[C]C(=O)O[C]1[C][C]([C]2[C]([C])[C][C][C]([C]=[C])[C](C12[C])[O])[O];327.2227:[C]([C])([C])[C]C(=O)O[C]1[C][C]([C]2[C]([C])[C][C]([C]([C])[C](C12[C])[O])[O])[O];336.1857:[C]([C])([C])[C]C(=O)O[C]([C])C1([C])[C][C]([C])[C][C]2[C](C(=[C])C(=O)O2)[C]1[O];339.2202:[C]([C])([C])[C]C(=O)O[C]1[C][C]([C]2[C]([C])[C][C]([C]([C]=[C])[C](C12[C])[O])[O])[O];340.2239:[C]([C])([C])[C]C(=O)O[C]1[C][C]([C]2[C]([C])[C][C]([C]([C]=[C])[C](C12[C])[O])[O])[O];353.1952:[C]([C])[C]C(=O)O[C]1[C][C]([C]2[C]([C])[C][C]3[C](C(=[C])C(=O)O3)[C](C12[C])[O])[O];354.1964:[C]([C])([C])[C]C(=O)O[C]1[C][C]([C]2[C]([C])[C][C]3[C]([C]C(=O)O3)[C](C12[C])[O])[O] 366.20423868 CNP0233305 C20H30O6 57.0703:[C4H9]+;71.0844:[C5H9+H]+H+;93.0697:[C7H10-H]+;95.018:[C5H4O2-H]+;95.0853:[C7H10]+H+;97.1009:[C7H10+2H]+H+;99.0446:[C5H7O2]+;124.0492:[C7H7O2]+H+;139.0754:[C8H10O2]+H+;151.042:[C8H9O3-2H]+;197.0764:[C10H15O4-2H]+;209.1205:[C12H16O3]+H+;223.1305:[C13H17O3+H]+H+;227.1291:[C12H20O4-H]+;309.205:[C18H27O4+H]+H+;321.2108:[C19H30O4-H]+;322.2118:[C19H30O4]+;327.2227:[C18H28O5+2H]+H+;336.1857:[C19H28O5]+;339.2202:[C19H30O5]+H+;340.2239:[C19H30O5+H]+H+;353.1952:[C19H27O6+H]+H+;354.1964:[C19H28O6+H]+H+ UHFFFAOYSA GOCMJIRJRMUKLB 462.31979366439145 57.0703_19.0;71.0844_11.2;93.0697_11.5;95.018_22.2;95.0853_24.4;97.1009_10.5;99.0446_11.0;124.0492_9.7;139.0754_11.5;151.042_14.9;197.0764_17.8;209.1205_10.7;223.1305_12.2;227.1291_12.4;309.205_9.7;321.2108_292.4;322.2118_65.8;327.2227_12.9;336.1857_41.4;339.2202_999.0;340.2239_175.4;353.1952_11.2;354.1964_177.9 23 71 1480 1480_CNP0233305 0.9353967128543491 0.8572781601748134 InChI=1S/C20H30O6/c1-6-9(2)18(23)26-14-8-12(21)16-10(3)7-13-15(11(4)19(24)25-13)17(22)20(14,16)5/h9-10,12-17,21-22H,4,6-8H2,1-3,5H3 712.0;348.0;1203.0;1244.0;696.0;1504.0;796.0;1156.0;796.0;1404.0;1604.0;1044.0;1156.0;808.0;708.0;1044.0;1520.0;696.0;696.0;708.0;808.0;1244.0;448.0 2 57.0703:[C]([C])[C][C];71.0844:[C]([C])[C]([C])[C];93.0697:[C]([C])[C][C][C][C]=[C];95.018:C1(=[C])[C][C]OC1=O;95.0853:[C]([C])[C][C][C][C]=[C];97.1009:[C]([C])[C][C][C][C]=[C];99.0446:[C]([C])([C])C(=O)O[C];124.0492:[C][C][C]1[C]C(=[C])C(=O)O1;139.0754:[C]([C])[C][C]1[C]C(=[C])C(=O)O1;151.042:[C][C][C]1[C](C(=[C])C(=O)O1)[C][O];197.0764:[C]([C])C(=O)O[C]1[C][C]([C]C1([C])[C][O])[O];209.1205:[C]1([C])[C][C]2[C](C(=[C])C(=O)O2)[C]([C]([C])[C]1)[O];223.1305:[C]1([C])[C][C]2[C](C(=[C])C(=O)O2)[C](C([C])([C])[C]1)[O];227.1291:[C]([C])[C]([C])C(=O)O[C]1[C][C]([C]C1([C])[C][O])[O];309.205:[C]([C])([C])C(=O)O[C]1[C][C]([C]2[C]([C])[C][C][C]([C]=[C])[C](C12[C])[O])[O];321.2108:[C]([C])[C]([C])C(=O)O[C]1[C][C]([C]2[C]([C])[C][C][C]([C]=[C])[C](C12[C])[O])[O];322.2118:[C]([C])[C]([C])C(=O)O[C]1[C][C]([C]2[C]([C])[C][C][C]([C]=[C])[C](C12[C])[O])[O];327.2227:[C]([C])[C]([C])C(=O)O[C]1[C][C]([C]2[C]([C])[C][C]([C]([C])[C](C12[C])[O])[O])[O];336.1857:[C]([C])[C]([C])C(=O)O[C]([C])C1([C])[C][C]([C])[C][C]2[C](C(=[C])C(=O)O2)[C]1[O];339.2202:[C]([C])[C]([C])C(=O)O[C]1[C][C]([C]2[C]([C])[C][C]([C]([C]=[C])[C](C12[C])[O])[O])[O];340.2239:[C]([C])[C]([C])C(=O)O[C]1[C][C]([C]2[C]([C])[C][C]([C]([C]=[C])[C](C12[C])[O])[O])[O];353.1952:[C]([C])([C])C(=O)O[C]1[C][C]([C]2[C]([C])[C][C]3[C](C(=[C])C(=O)O3)[C](C12[C])[O])[O];354.1964:[C]([C])[C]([C])C(=O)O[C]1[C][C]([C]2[C]([C])[C][C]3[C]([C]C(=O)O3)[C](C12[C])[O])[O] 366.20423868 CNP0271012 C20H30O6 57.0703:[C4H9]+;71.0844:[C5H9+H]+H+;93.0697:[C7H10-H]+;95.018:[C5H4O2-H]+;95.0853:[C7H10]+H+;97.1009:[C7H10+2H]+H+;99.0446:[C5H7O2]+;124.0492:[C7H7O2]+H+;139.0754:[C8H10O2]+H+;151.042:[C8H9O3-2H]+;197.0764:[C10H15O4-2H]+;209.1205:[C12H16O3]+H+;223.1305:[C13H17O3+H]+H+;227.1291:[C12H20O4-H]+;309.205:[C18H27O4+H]+H+;321.2108:[C19H30O4-H]+;322.2118:[C19H30O4]+;327.2227:[C18H28O5+2H]+H+;336.1857:[C19H28O5]+;339.2202:[C19H30O5]+H+;340.2239:[C19H30O5+H]+H+;353.1952:[C19H27O6+H]+H+;354.1964:[C19H28O6+H]+H+ UHFFFAOYSA ZYRGDDGUVWVJPL 462.31979366439145 57.0703_19.0;71.0844_11.2;93.0697_11.5;95.018_22.2;95.0853_24.4;97.1009_10.5;99.0446_11.0;124.0492_9.7;139.0754_11.5;151.042_14.9;197.0764_17.8;209.1205_10.7;223.1305_12.2;227.1291_12.4;309.205_9.7;321.2108_292.4;322.2118_65.8;327.2227_12.9;336.1857_41.4;339.2202_999.0;340.2239_175.4;353.1952_11.2;354.1964_177.9 23 71 1480 1480_CNP0271012 0.9353967128543491 0.8572603439987889 InChI=1S/C20H30O6/c1-18(2)15(23)6-7-19(3)14(5-4-11-13(22)9-25-17(11)24)20(10-26-20)8-12(21)16(18)19/h4,12-16,21-23H,5-10H2,1-3H3 796.0;1256.0;1256.0;1056.0;1256.0;696.0;1056.0;1244.0;796.0;708.0;1492.0;696.0;1044.0;808.0;708.0;1156.0;1604.0;696.0;1044.0;708.0;808.0;1492.0;448.0 2 57.0703:[C]([C])([C])[C];71.0844:[C]([C])[C]([C])[C];83.0856:[C][C][C][C]([C])[C];85.1005:[C][C][C][C]([C])[C];95.018:C1(=[C])[C][C]OC1=O;99.0446:[C]([C]C1([C]O1)[C])[O];124.0492:[C]([C]=C1[C][C]OC1=O)[C];139.0754:[C]1([C]C2([C]O2)[C][C]([C])[C]1)[O];151.042:[C]([C]=[C]C(=O)O[C])[C][C]1[C]O1;197.0764:[C]([C]=C1[C]([C]OC1=O)[O])[C]C2([C])[C]O2;208.0599:[C]([C]=C1[C]([C]OC1=O)[O])[C]C2([C][C])[C]O2;209.1205:[C]([C][C][O])C1([C])[C]([C])C2([C][C]([C]1)[O])[C]O2;223.1305:[C]1[C][C]([C]([C])[C]2[C]([C]C3([C]O3)[C]C12[C])[O])[O];227.1291:[C]([C]=C([C][O])C(=O)O[C])[C][C]([C])[C][C][C][O];309.205:[C]([C]=[C][C][O])[C]1C2([C])[C][C][C](C([C])([C])[C]2[C]([C]C31[C]O3)[O])[O];321.2108:[C]([C]=[C][C]([C])[O])[C]1C2([C])[C][C][C](C([C])([C])[C]2[C]([C]C31[C]O3)[O])[O];322.2118:[C]([C]=[C][C]([C])[O])[C]1C2([C])[C][C][C](C([C])([C])[C]2[C]([C]C31[C]O3)[O])[O];327.2227:[C]([C]=[C][C]([C][O])[O])[C]1C([C])([C])[C]([C]([C]C21[C]O2)[O])C([C])([C])[C][O];336.1857:[C]([C]=C1[C]([C]OC1=O)[O])[C](C2([C])[C][C][C](C([C])([C])[C]2)[O])C3([C])[C]O3;339.2202:[C]([C]=[C][C]([C][O])[O])[C]1C2([C])[C][C][C](C([C])([C])[C]2[C]([C]C31[C]O3)[O])[O];340.2239:[C]([C]=[C][C]([C][O])[O])[C]1C2([C])[C][C][C](C([C])([C])[C]2[C]([C]C31[C]O3)[O])[O];353.1952:[C]([C]=C1[C]([C]OC1=O)[O])[C]2C3([C])[C][C][C]([C]([C])[C]3[C]([C]C42[C]O4)[O])[O];354.1964:[C]([C]=C1[C]([C]OC1=O)[O])[C]2C([C])([C])[C]([C]([C]C32[C]O3)[O])C([C])([C])[C][O] 366.20423868 CNP0192548 C20H30O6 57.0703:[C4H6+2H]+H+;71.0844:[C5H8+2H]+H+;83.0856:[C6H10]+H+;85.1005:[C6H10+2H]+H+;95.018:[C5H3O2]+;99.0446:[C5H7O2]+;124.0492:[C7H6O2+H]+H+;139.0754:[C8H11O2]+;151.042:[C8H8O3-H]+;197.0764:[C10H12O4]+H+;208.0599:[C11H11O4]+H+;209.1205:[C12H19O3-2H]+;223.1305:[C13H20O3-H]+;227.1291:[C12H17O4+H]+H+;309.205:[C18H28O4]+H+;321.2108:[C19H30O4-H]+;322.2118:[C19H30O4]+;327.2227:[C18H28O5+2H]+H+;336.1857:[C19H28O5]+;339.2202:[C19H30O5]+H+;340.2239:[C19H30O5+H]+H+;353.1952:[C19H27O6+H]+H+;354.1964:[C19H28O6+H]+H+ UHFFFAOYSA YMPFMXHYPGHNLZ 462.3101856150952 57.0703_19.0;71.0844_11.2;83.0856_11.2;85.1005_17.5;95.018_22.2;99.0446_11.0;124.0492_9.7;139.0754_11.5;151.042_14.9;197.0764_17.8;208.0599_11.7;209.1205_10.7;223.1305_12.2;227.1291_12.4;309.205_9.7;321.2108_292.4;322.2118_65.8;327.2227_12.9;336.1857_41.4;339.2202_999.0;340.2239_175.4;353.1952_11.2;354.1964_177.9 23 71 1480 1480_CNP0192548 0.9348289121486056 0.8566090536350676 InChI=1S/C21H26N4O2/c26-21-24-10-9-23(13-17-6-5-16-3-1-2-4-20(16)22-17)14-19(24)15-25(21)18-7-11-27-12-8-18/h1-6,18-19H,7-15H2 753.0;1113.0;1058.0;1125.0;1420.0;1325.0;710.0;405.0;1115.0;753.0;1529.0;1015.0;1639.0;1430.0;1330.0;1463.0;708.0;610.0;1670.0;610.0;710.0;653.0 2 57.0703:[C][C][C][C];58.0643:[C][C][N][C];71.0844:[C][C][C][C][C];86.0959:[C]([C])[N][C]([C])[C];91.0545:[c]1[c][c]c([c])[c][c]1;95.018:[C]1([C])[C][N]C([N]1)=O;99.0446:[C]1([C])[C][N]C([N]1)=O;139.0754:[C]1[C][N][C][C]2[C][N]C(N12)=O;209.1205:[C]([C])N1[C]([C])[C]N([C]2[C][C]O[C][C]2)C1=O;223.1305:[C]1[C][N][C][C]2[C]N([C]3[C][C]O[C][C]3)C(N12)=O;227.1291:[c]1[c][c]c2[c][c]c([C]N3[C][C][N][C][C]3)nc2[c]1;243.1294:[c]1[c]c([c])[c]nc1[C]N2[C][C]N3[C]([C]2)[C][N]C3=O;309.205:[c]1[c][c]c2[c][c]c([C]N3[C][C]N4[C]([C]3)[C]N([C]([C])[C])[C]4)nc2[c]1;321.2108:[c]1[c][c]c2[c][c]c([C]N3[C][C][N][C]([C]3)[C][N][C]([C][C])[C][C])nc2[c]1;322.2118:[c]1[c][c]c2[c][c]c([C]N3[C][C][N][C]([C]3)[C][N][C]([C][C])[C][C])nc2[c]1;327.2227:[c]1[c][c]c2[c][c]c([C][N][C][C]([C][N][C]3[C][C]O[C][C]3)[N][C])nc2[c]1;336.1857:[c]1[c][c]c2[c][c]c([C]N3[C][C]N4[C]([C]3)[C]N([C]([C])[C][C])C4=O)nc2[c]1;337.1857:[c]([c])c1[c][c]c([C]N([C])[C][C][C]N([C]2[C][C]O[C][C]2)[C]=O)nc1[c][c];339.2202:[c]1[c][c]c2[c][c]c([C]N3[C][C][N][C]([C]3)[C][N][C]4[C][C]O[C][C]4)nc2[c]1;340.2239:[c]1[c][c]c2[c][c]c([C]N3[C][C][N][C]([C]3)[C][N][C]4[C][C]O[C][C]4)nc2[c]1;353.1952:[c]1[c][c]c2[c][c]c([C][N][C][C]3[C]N([C]4[C][C]O[C][C]4)C(N3[C])=O)nc2[c]1;354.1964:[c]1[c][c]c2[c][c]c([C][N][C][C]3[C]N([C]4[C][C]O[C][C]4)C(N3[C])=O)nc2[c]1 366.205576072 CNP0315660 C21H26N4O2 57.0703:[C4H7+H]+H+;58.0643:[C3H6N+H]+H+;71.0844:[C5H9+H]+H+;86.0959:[C5H9N+2H]+H+;91.0545:[C7H5+H]+H+;95.018:[C4H5N2O-2H]+;99.0446:[C4H5N2O+H]+H+;139.0754:[C6H9N3O]+;209.1205:[C11H18N2O2-H]+;223.1305:[C11H18N3O2-H]+;227.1291:[C14H15N3+H]+H+;243.1294:[C13H14N4O]+H+;309.205:[C19H22N4+2H]+H+;321.2108:[C20H26N4-H]+;322.2118:[C20H26N4]+;327.2227:[C19H24N4O+2H]+H+;336.1857:[C20H24N4O]+;337.1857:[C20H24N3O2-H]+;339.2202:[C20H26N4O]+H+;340.2239:[C20H26N4O+H]+H+;353.1952:[C20H24N4O2]+H+;354.1964:[C20H24N4O2+H]+H+ UHFFFAOYSA UJCBHCJSKQYWHQ 461.9589525608088 57.0703_19.0;58.0643_21.0;71.0844_11.2;86.0959_31.7;91.0545_9.7;95.018_22.2;99.0446_11.0;139.0754_11.5;209.1205_10.7;223.1305_12.2;227.1291_12.4;243.1294_10.5;309.205_9.7;321.2108_292.4;322.2118_65.8;327.2227_12.9;336.1857_41.4;337.1857_34.1;339.2202_999.0;340.2239_175.4;353.1952_11.2;354.1964_177.9 22 71 1480 1480_CNP0315660 0.9287775177866929 0.8552253549356124 InChI=1S/C21H26N4O2/c1-14(2)8-20(26)23-17-6-7-19(22-10-17)24-11-15-9-16(13-24)18-4-3-5-21(27)25(18)12-15/h3-7,10,14-16H,8-9,11-13H2,1-2H3,(H,23,26) 753.0;1353.0;348.0;1506.0;1406.0;1306.0;1573.0;1225.0;1144.0;1773.0;1377.0;1013.0;1113.0;1017.0;908.0;753.0;1225.0;1574.0;653.0;753.0;1496.0;448.0 2 57.0703:[C]([C])([C])[C];71.0844:[C]([C][C][C])[C];91.0545:[c]([c][c])[c][C]([C])[C];93.0697:[c]([c][c])[c][C]([C])[C];95.018:c([c])([c][n])N=[C][O];99.0446:[c]([c][n])N=C([C])[O];133.0324:[c]1[c]c([c]n[c]1)N=C([C])[O];139.0754:[C]([C])([C])[C]C(=N[c][c][n])[O];147.1144:[c]1[c][c][c]n2[C][C][C][C]([C])c12;159.1159:[c]1[c][c][c]n2[C][C]([C][C]([C])c12)[C];227.1291:[c]1[c][c]c(n2[C][C]3[C][C]([C]N([C]3)[c][c][c])c12)=O;243.1294:[c]1[c]c([c]nc1N2[C][C][C][C][C]2)N=C([C][C][C])[O];309.205:[c]([c])c1[C]2[C][C]([C]N([C]2)c3[c][c]c([c]n3)N=[C][C][C]([C])[C])[C]n1;321.2108:[c]([c][c])c1[C]2[C][C]([C]N([C]2)c3[c][c]c([c]n3)N=[C][C][C]([C])[C])[C]n1;322.2118:[c]([c][c])c1[C]2[C][C]([C]N([C]2)c3[c][c]c([c]n3)N=[C][C][C]([C])[C])[C]n1;327.2227:[c]([c])c1[C]2[C][C]([C]N([C]2)c3[c][c]c([c]n3)N=C([C][C]([C])[C])[O])[C]n1;336.1857:[c]1[c][c]c(n2[C][C]3[C][C]([C]N([C]3)c4[c][c]c([c]n4)N=[C][C][C][C])c12)=O;337.1857:[c]1[c][c]c(n2[C][C]3[C][C]([C]N([C]3)[c][c][c]c([c])N=C([C][C][C])[O])c12)=O;339.2202:[c]([c][c])c1[C]2[C][C]([C]N([C]2)c3[c][c]c([c]n3)N=C([C][C]([C])[C])[O])[C]n1;340.2239:[c]([c][c])c1[C]2[C][C]([C]N([C]2)c3[c][c]c([c]n3)N=C([C][C]([C])[C])[O])[C]n1;353.1952:[c]1[c][c]c(n2[C][C]3[C][C]([C]N([C]3)c4[c][c]c([c]n4)N=C([C][C][C])[O])c12)=O;354.1964:[c]1[c][c]c(n2[C][C][C][C]([C][N]c3[c][c]c([c]n3)N=C([C][C]([C])[C])[O])c12)=O 366.205576072 CNP0398639 C21H26N4O2 57.0703:[C4H9]+;71.0844:[C5H8+2H]+H+;91.0545:[C7H8-H]+;93.0697:[C7H8]+H+;95.018:[C4H3N2O]+;99.0446:[C4H4N2O+2H]+H+;133.0324:[C7H6N2O-H]+;139.0754:[C7H11N2O]+;147.1144:[C10H11N+H]+H+;159.1159:[C11H13N]+;227.1291:[C14H15N2O]+;243.1294:[C14H18N3O-H]+;309.205:[C19H23N4+H]+H+;321.2108:[C20H24N4]+H+;322.2118:[C20H24N4+H]+H+;327.2227:[C19H25N4O+H]+H+;336.1857:[C20H21N4O+2H]+H+;337.1857:[C20H23N3O2]+;339.2202:[C20H26N4O]+H+;340.2239:[C20H26N4O+H]+H+;353.1952:[C20H23N4O2+H]+H+;354.1964:[C20H24N4O2+H]+H+ UHFFFAOYSA FIFAKSCFERHIKM 461.2127405062577 57.0703_19.0;71.0844_11.2;91.0545_9.7;93.0697_11.5;95.018_22.2;99.0446_11.0;133.0324_11.2;139.0754_11.5;147.1144_10.2;159.1159_29.2;227.1291_12.4;243.1294_10.5;309.205_9.7;321.2108_292.4;322.2118_65.8;327.2227_12.9;336.1857_41.4;337.1857_34.1;339.2202_999.0;340.2239_175.4;353.1952_11.2;354.1964_177.9 22 71 1480 1480_CNP0398639 0.9340923182950445 0.8540628113824653 InChI=1S/C20H30O6/c1-11-4-7-19(3)14(9-13(21)16(23)20(19)10-25-20)18(11,2)6-5-12-8-15(22)26-17(12)24/h8,11,13-16,21-23H,4-7,9-10H2,1-3H3 796.0;696.0;1144.0;1044.0;1144.0;796.0;796.0;708.0;1244.0;1044.0;1492.0;1072.0;1056.0;708.0;708.0;1244.0;1604.0;1592.0;696.0;1056.0;708.0;808.0;1244.0;448.0 2 57.0703:[C][C][C][C];71.0844:[C]([C])[C]([C])[C];83.0856:[C]([C])([C])[C]([C])[C];85.1005:[C]([C])([C])[C]([C])[C];95.018:C1([C])=[C][C]OC1=O;95.0853:[C][C][C]([C])[C]([C])[C];97.1009:[C][C][C]([C])[C]([C])[C];99.0446:[C]([C])[C]([C]1[C]O1)[O];109.101:[C]([C])[C]([C])[C]([C])[C][C];124.0492:[C]([C])[C]([C])C1([C]O1)[C][O];139.0754:[C]1[C][C][C]([C])C2([C]O2)[C]1[O];149.1314:[C]1[C][C]([C])C([C])([C])[C]([C])[C]1[C];209.1205:[C]([C]C1=[C][C]([O])OC1=O)[C]([C])[C]([C])[C][C];223.1305:[C]1[C][C][C]([C])[C]2[C][C]([C](C3([C]O3)C12[C])[O])[O];243.1294:[C]([C]C1=[C][C]([O])OC1=O)[C]([C])[C][C][C]([C][O])[O];309.205:[C]([C][C][C]=O)C1([C])[C]([C])[C][C]C2([C])[C]1[C][C]([C](C32[C]O3)[O])[O];321.2108:[C]([C]C(=[C])[C]=O)C1([C])[C]([C])[C][C]C2([C])[C]1[C][C]([C](C32[C]O3)[O])[O];322.2118:[C]([C][C]=[C][C][O])C1([C])[C]([C])[C][C]C2([C])[C]1[C][C]([C](C32[C]O3)[O])[O];327.2227:[C]([C][C]=[C][C]([O])[O])C([C])([C][C])[C]1[C][C]([C](C2([C]O2)C1([C])[C])[O])[O];336.1857:[C]([C]C1=[C][C]([O])OC1=O)C2([C])[C]([C])[C][C]C([C])([C]2[C])C3([C]O3)[C][O];339.2202:[C]([C][C]=[C][C]([O])[O])C1([C])[C]([C])[C][C]C2([C])[C]1[C][C]([C](C32[C]O3)[O])[O];340.2239:[C]([C][C]=[C][C]([O])[O])C1([C])[C]([C])[C][C]C2([C])[C]1[C][C]([C](C32[C]O3)[O])[O];353.1952:[C]([C]C1=[C][C]([O])OC1=O)C2([C])[C][C][C]C3([C])[C]2[C][C]([C](C43[C]O4)[O])[O];354.1964:[C]([C]C1=[C][C]([O])OC1=O)C([C])([C][C])[C]2[C][C]([C](C3([C]O3)C2([C])[C])[O])[O] 366.2042386799999 CNP0061354 C20H30O6 57.0703:[C4H8]+H+;71.0844:[C5H9+H]+H+;83.0856:[C6H11]+;85.1005:[C6H11+H]+H+;95.018:[C5H3O2]+;95.0853:[C7H13-2H]+;97.1009:[C7H13]+;99.0446:[C5H6O2]+H+;109.101:[C8H15-2H]+;124.0492:[C7H10O2-2H]+;139.0754:[C8H10O2]+H+;149.1314:[C11H19-2H]+;209.1205:[C12H18O3-H]+;223.1305:[C13H20O3-H]+;243.1294:[C12H17O5+H]+H+;309.205:[C18H27O4+H]+H+;321.2108:[C19H28O4]+H+;322.2118:[C19H30O4]+;327.2227:[C18H28O5+2H]+H+;336.1857:[C19H28O5]+;339.2202:[C19H30O5]+H+;340.2239:[C19H30O5+H]+H+;353.1952:[C19H27O6+H]+H+;354.1964:[C19H28O6+H]+H+ UHFFFAOYSA IJOCZMKYIFYFQK 460.5857947603085 57.0703_19.0;71.0844_11.2;83.0856_11.2;85.1005_17.5;95.018_22.2;95.0853_24.4;97.1009_10.5;99.0446_11.0;109.101_21.0;124.0492_9.7;139.0754_11.5;149.1314_18.0;209.1205_10.7;223.1305_12.2;243.1294_10.5;309.205_9.7;321.2108_292.4;322.2118_65.8;327.2227_12.9;336.1857_41.4;339.2202_999.0;340.2239_175.4;353.1952_11.2;354.1964_177.9 24 71 1480 1480_CNP0061354 0.9354977539855593 0.8530007583399912 InChI=1S/C20H30O6/c1-9-11-8-14(22)26-13-7-10-5-6-12(21)18(24)19(10,2)17(20(11,13)3)15(23)16(9)25-4/h9-13,15-17,21,23H,5-8H2,1-4H3 796.0;1492.0;1392.0;1392.0;1056.0;1056.0;696.0;696.0;1392.0;808.0;708.0;1144.0;1592.0;460.0;796.0;696.0;796.0;448.0 2 57.0703:[C]([C])[C][C];83.0856:[C]([C])[C]([C])[C][C];99.0446:[C]([C])(C([C][C])=O)[O];124.0492:[C]1[C][C]([C])[C]C([C]1[O])=O;139.0754:[C]1[C][C]([C])[C]([C])C([C]1[O])=O;197.0764:[C]([C])([C][C]O[C]=O)[C]([C])C([C]([C])[O])=O;209.1205:[C]1([C])[C]2[C]C(=O)O[C]([C])C2([C])[C][C]([C]1)[O];223.1305:[C]1([C])[C]2[C]C(=O)O[C]([C])C2([C])[C][C][C]1O[C];227.1291:[C]1([C])[C]2[C]C(=O)O[C]C2([C])[C][C]([C]1O[C])[O];309.205:[C][C][C]1[C][C]2C3([C])[C]([C]C(=O)O2)[C]([C])[C]([C]([C]3[C]1[C])[O])O[C];321.2108:[C]1[C][C]2[C][C]C3([C])[C]([C])[C]([C])[C]([C]([C]3C2([C])C([C]1[O])=O)[O])O[C];322.2118:[C]1[C][C]2[C][C]C3([C])[C]([C])[C]([C])[C]([C]([C]3C2([C])C([C]1[O])=O)[O])O[C];327.2227:[C]([C][C][C]([C])[C]1[C]([C]([C]([C])[C]2[C]C(=O)O[C]C21[C])O[C])[O])[C][O];336.1857:[C]1[C][C]2[C][C]3C4([C])[C]([C]C(=O)O3)[C]([C])[C][C]([C]4C2([C])C([C]1[O])=O)[O];339.2202:[C]([C][C]1[C][C]2C3([C])[C]([C]C(=O)O2)[C]([C])[C]([C]([C]3[C]1[C])[O])O[C])[C][O];340.2239:[C]([C][C]1[C][C]2C3([C])[C]([C]C(=O)O2)[C]([C])[C]([C]([C]3[C]1[C])[O])O[C])[C][O];353.1952:[C]1[C][C]2[C][C]3C4([C])[C]([C]C(=O)O3)[C][C]([C]([C]4C2([C])C([C]1[O])=O)[O])O[C];354.1964:[C]1([C])[C]2[C]C(=O)O[C]3[C][C]C([C])([C]([C]([C]1O[C])[O])C23[C])C([C]([C])[O])=O 366.20423868 CNP0186723 C20H30O6 57.0703:[C4H7+H]+H+;83.0856:[C6H10]+H+;99.0446:[C5H7O2]+;124.0492:[C7H9O2-H]+;139.0754:[C8H12O2-H]+;197.0764:[C10H13O4]+;209.1205:[C12H16O3]+H+;223.1305:[C13H18O3]+H+;227.1291:[C12H18O4]+H+;309.205:[C18H28O4]+H+;321.2108:[C19H30O4-H]+;322.2118:[C19H30O4]+;327.2227:[C18H28O5+2H]+H+;336.1857:[C19H26O5+H]+H+;339.2202:[C19H30O5]+H+;340.2239:[C19H30O5+H]+H+;353.1952:[C19H27O6+H]+H+;354.1964:[C19H28O6+H]+H+ UHFFFAOYSA WBJLMPUNBWTLAQ 460.013042337271 57.0703_19.0;83.0856_11.2;99.0446_11.0;124.0492_9.7;139.0754_11.5;197.0764_17.8;209.1205_10.7;223.1305_12.2;227.1291_12.4;309.205_9.7;321.2108_292.4;322.2118_65.8;327.2227_12.9;336.1857_41.4;339.2202_999.0;340.2239_175.4;353.1952_11.2;354.1964_177.9 18 71 1480 1480_CNP0186723 0.9276106827144932 0.8528951945839327 InChI=1S/C20H30O6/c1-12-6-16(23)20(10-21)15(4-3-5-19(20)11-26-19)18(12,2)8-14(22)13-7-17(24)25-9-13/h7,12,14-16,21-23H,3-6,8-11H2,1-2H3 796.0;1144.0;1144.0;1044.0;1144.0;1156.0;796.0;708.0;696.0;696.0;1056.0;808.0;708.0;1072.0;1592.0;448.0;796.0;708.0;808.0;448.0 2 57.0703:[C]([C])[C][C];71.0844:[C]([C])[C]([C])[C];83.0856:[C]([C])([C])[C]([C])[C];85.1005:[C]([C])([C])[C]([C])[C];95.018:C1(=[C]C(=O)O[C]1)[C];99.0446:C(=[C])([C][O])[C]([C])[O];124.0492:[C]([C])[C]([C][O])C1([C])[C]O1;139.0754:[C]1[C][C]C2([C]O2)[C]([C][O])[C]1;209.1205:[C]([C])([C][C][O])[C]([C])[C][C]C1=[C]C(=O)O[C]1;223.1305:[C]1[C][C]C2([C]O2)C3([C][O])[C]1[C]([C])[C][C][C]3[O];227.1291:[C]([C])([C][C][O])[C]([C])[C][C](C1=[C]C(=O)O[C]1)[O];309.205:[C]1[C][C]C2([C]O2)C3([C][O])[C]1C([C])([C][C]([C]=[C])[O])[C]([C])[C][C]3[O];321.2108:[C]1[C][C]C2([C]O2)C3([C][O])[C]1C([C])([C][C](C(=[C])[C])[O])[C]([C])[C][C]3[O];322.2118:[C]1[C][C]C2([C]O2)C3([C][O])[C]1C([C])([C][C](C(=[C])[C])[O])[C]([C])[C][C]3[O];327.2227:[C]1[C][C]C2([C]O2)C3([C][O])[C]1C([C])([C][C]([C][C][O])[O])[C]([C])[C][C]3[O];336.1857:[C]1[C][C]C2([C]O2)[C]3[C]1C([C])([C][C](C4=[C]C(=O)O[C]4)[O])[C]([C])[C][C]3[O];339.2202:[C]1[C][C]C2([C]O2)C3([C][O])[C]1C([C])([C][C](C(=[C])[C][O])[O])[C]([C])[C][C]3[O];340.2239:[C]1[C][C]C2([C]O2)C3([C][O])[C]1C([C])([C][C](C(=[C])[C][O])[O])[C]([C])[C][C]3[O];353.1952:[C]1[C][C]C2([C]O2)C3([C][O])[C]1C([C])([C][C](C4=[C]C(=O)O[C]4)[O])[C][C][C]3[O];354.1964:[C]1([C])[C][C](C([C][O])([C]([C])C1([C])[C][C](C2=[C]C(=O)O[C]2)[O])C3([C])[C]O3)[O] 366.20423868 CNP0102654 C20H30O6 57.0703:[C4H7+H]+H+;71.0844:[C5H9+H]+H+;83.0856:[C6H11]+;85.1005:[C6H11+H]+H+;95.018:[C5H3O2]+;99.0446:[C5H7O2]+;124.0492:[C7H10O2-2H]+;139.0754:[C8H12O2-H]+;209.1205:[C12H15O3+H]+H+;223.1305:[C13H20O3-H]+;227.1291:[C12H18O4]+H+;309.205:[C18H28O4]+H+;321.2108:[C19H30O4-H]+;322.2118:[C19H30O4]+;327.2227:[C18H29O5+H]+H+;336.1857:[C19H26O5+H]+H+;339.2202:[C19H30O5]+H+;340.2239:[C19H30O5+H]+H+;353.1952:[C19H27O6+H]+H+;354.1964:[C19H28O6+H]+H+ UHFFFAOYSA CYUUYGRZAYHVCT 459.9561130741839 57.0703_19.0;71.0844_11.2;83.0856_11.2;85.1005_17.5;95.018_22.2;99.0446_11.0;124.0492_9.7;139.0754_11.5;209.1205_10.7;223.1305_12.2;227.1291_12.4;309.205_9.7;321.2108_292.4;322.2118_65.8;327.2227_12.9;336.1857_41.4;339.2202_999.0;340.2239_175.4;353.1952_11.2;354.1964_177.9 20 71 1480 1480_CNP0102654 0.9305776343383978 0.8503771516706987 InChI=1S/C20H30O6/c1-12(17(23)25-6)8-7-9-18(5)10-11-19(26-18)16(22)13(2)14(3)20(19,24)15(4)21/h12,24H,7-11H2,1-6H3 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57.0703:[C]([C])[C][C];71.0844:[C]([C][C])[C][C];83.0856:[C]([C])[C]([C])[C][C];85.1005:[C]([C])[C]([C])[C][C];95.0853:[C][C][C][C]([C])[C][C];97.1009:[C][C][C][C]([C])[C][C];99.0446:[C]([C])[C]C(=O)O[C];109.101:[C]([C][C][C]([C])[C])[C][C];124.0492:C1([C])=C([C])[C]([C]C1=O)[O];139.0754:[C]([C])C1([C])[C][C][C]([C]=O)O1;151.042:C1([C])=[C]C([C]C1(C([C])=O)[O])=O;165.0058:C1([C])=[C]C([C](C1(C([C])=O)[O])[O])=O;197.0764:C1([C])=C([C])C(C([C])=O)(C([C])(C1=O)[O])[O];208.0599:C1([C])=C([C])C(C([C])=O)([C](C1=O)O[C][C])[O];209.1205:[C]1[C]C([C])([C])OC12C(C([C])=C([C])[C]2[O])=O;223.1305:[C]([C])C1([C])[C][C]C2(C(C([C])=C([C])[C]2[O])=O)O1;227.1291:[C]([C][C]C1([C])[C][C][C]([C]=O)O1)[C]C(=O)O[C];309.205:[C]([C][C]C1([C])[C][C]C2(C(C([C])=C([C])C2(C([C])=O)[O])=O)O1)[C][C];321.2108:[C]([C][C]C1([C])[C][C][C]([C](C([C])=[C][C])C([C])=O)O1)[C]([C])C(=O)O[C];322.2118:[C]([C][C]C1([C])[C][C][C]([C](C([C])=[C][C])C([C])=O)O1)[C]([C])C(=O)O[C];336.1857:[C]([C][C]C1([C])[C][C]C2(C(C([C])=C([C])C2(C([C])=O)[O])=O)O1)[C]([C])[C]=O;339.2202:[C]([C][C]C1([C])[C][C][C](C(C([C])=[C][C])(C([C])=O)[O])O1)[C]([C])C(=O)O[C];340.2239:[C]([C][C]C1([C])[C][C][C](C(C([C])=[C][C])(C([C])=O)[O])O1)[C]([C])C(=O)O[C];353.1952:[C]([C][C]C1([C])[C][C]C2(C(C([C])=C([C])C2(C([C])=O)[O])=O)O1)[C]C(=O)O[C];354.1964:[C]([C][C][C]([C])OC1([C])C(C([C])=C([C])C1(C([C])=O)[O])=O)[C]([C])C(=O)O[C] 366.20423868 CNP0431107 C20H30O6 57.0703:[C4H8]+H+;71.0844:[C5H10]+H+;83.0856:[C6H11]+;85.1005:[C6H11+H]+H+;95.0853:[C7H13-2H]+;97.1009:[C7H13]+;99.0446:[C5H8O2-H]+;109.101:[C8H15-2H]+;124.0492:[C7H7O2]+H+;139.0754:[C8H11O2]+;151.042:[C8H7O3]+;165.0058:[C8H7O4-2H]+;197.0764:[C10H12O4]+H+;208.0599:[C11H13O4-H]+;209.1205:[C12H16O3]+H+;223.1305:[C13H18O3]+H+;227.1291:[C12H17O4+H]+H+;309.205:[C18H27O4+H]+H+;321.2108:[C19H28O4]+H+;322.2118:[C19H28O4+H]+H+;336.1857:[C19H26O5+H]+H+;339.2202:[C19H30O5]+H+;340.2239:[C19H30O5+H]+H+;353.1952:[C19H27O6+H]+H+;354.1964:[C19H28O6+H]+H+ UHFFFAOYSA LJFZOPZOHLVRSE 458.5981628380003 57.0703_19.0;71.0844_11.2;83.0856_11.2;85.1005_17.5;95.0853_24.4;97.1009_10.5;99.0446_11.0;109.101_21.0;124.0492_9.7;139.0754_11.5;151.042_14.9;165.0058_31.7;197.0764_17.8;208.0599_11.7;209.1205_10.7;223.1305_12.2;227.1291_12.4;309.205_9.7;321.2108_292.4;322.2118_65.8;336.1857_41.4;339.2202_999.0;340.2239_175.4;353.1952_11.2;354.1964_177.9 25 71 1480 1480_CNP0431107 0.9305900126547003 0.850285443800163 InChI=1S/C20H30O6/c1-6-7-8-15(21)9-10-16(22)24-17-13(3)18-20(5,26-14(17)4)11-12(2)19(23)25-18/h9-11,13-15,17-18,21H,6-8H2,1-5H3 960.0;348.0;908.0;972.0;1172.0;908.0;1592.0;708.0;808.0;708.0;708.0;820.0;1244.0;1056.0;908.0;360.0;1168.0;460.0;1156.0;1044.0;808.0;708.0;908.0;708.0;808.0;448.0 2 57.0703:[C]([C])[C][C];71.0844:[C]([C])[C][C][C];83.0856:[C]([C])[C][C][C][C];85.1005:[C]([C])[C][C][C][C];93.0697:[C]([C])[C][C][C][C]=[C];95.018:C([C])(=[C])C(=O)O[C];95.0853:[C]([C])[C][C][C][C]=[C];97.1009:[C]([C])[C][C][C][C]=[C];99.0446:[C](=[C][C]([C])[O])[C]=O;124.0492:C1([C])=[C][C]([C])[C]OC1=O;139.0754:[C]([C])[C][C][C][C]=[C]C(=O)[O];151.042:[C]1=[C]C([C])([C]OC1=O)O[C][C];197.0764:C1([C])=[C]C([C])([C]OC1=O)O[C]([C])[C][O];208.0599:[C]1=[C]C2([C])[C]([C]([C])[C]([C]([C])O2)[O])OC1=O;209.1205:C1([C])=[C]C2([C])[C]([C]([C])[C][C]([C])O2)OC1=O;223.1305:[C]([C])[C][C][C][C]=[C]C(=O)O[C]([C][C])[C]([C])[O];227.1291:C1([C])=[C]C2([C])[C]([C]([C])[C]([C]([C])O2)[O])OC1=O;243.1294:[C](=[C][C][O])C(=O)O[C]1[C]([C])[C]([C]([C])O[C]1[C])[O];309.205:[C]([C])[C][C][C]([C]=[C]C(=O)O[C]([C][C])[C]([C])O[C]([C])[C]=[C][C])[O];321.2108:[C]([C])[C][C][C]([C]=[C]C(=O)O[C]1[C]([C])[C]C([C])([C]=[C][C])O[C]1[C])[O];322.2118:[C]([C])[C][C][C]([C]=[C]C(=O)O[C]1[C]([C])[C]C([C])([C]=[C][C])O[C]1[C])[O];336.1857:[C]([C])[C][C][C]=[C]C(=O)O[C]1[C]([C])[C]2C([C])([C]=C([C])C(=O)O2)O[C]1[C];339.2202:[C]([C])[C][C][C]([C]=[C]C(=O)O[C]1[C]([C])[C](C([C])([C]=[C][C])O[C]1[C])[O])[O];340.2239:[C]([C])[C][C][C]([C]=[C]C(=O)O[C]1[C]([C])[C](C([C])([C]=[C][C])O[C]1[C])[O])[O];353.1952:[C]([C])[C][C]([C]=[C]C(=O)O[C]1[C]([C])[C]2C([C])([C]=C([C])C(=O)O2)O[C]1[C])[O];354.1964:[C]([C])[C][C][C]([C]=[C]C(=O)O[C]1[C]([C])[C]([C]([C])O[C]1[C])OC([C][C])=O)[O] 366.20423868 CNP0310647 C20H30O6 57.0703:[C4H9]+;71.0844:[C5H8+2H]+H+;83.0856:[C6H10]+H+;85.1005:[C6H10+2H]+H+;93.0697:[C7H11-2H]+;95.018:[C5H5O2-2H]+;95.0853:[C7H11]+;97.1009:[C7H11+H]+H+;99.0446:[C5H6O2]+H+;124.0492:[C7H8O2]+;139.0754:[C8H12O2-H]+;151.042:[C8H9O3-2H]+;197.0764:[C10H13O4]+;208.0599:[C11H14O4-2H]+;209.1205:[C12H17O3]+;223.1305:[C13H20O3-H]+;227.1291:[C12H17O4+H]+H+;243.1294:[C12H17O5+H]+H+;309.205:[C18H29O4]+;321.2108:[C19H30O4-H]+;322.2118:[C19H30O4]+;336.1857:[C19H25O5+2H]+H+;339.2202:[C19H30O5]+H+;340.2239:[C19H30O5+H]+H+;353.1952:[C19H27O6+H]+H+;354.1964:[C19H29O6]+H+ UHFFFAOYSA QJUKURZOKSVYNB 458.5487058872075 57.0703_19.0;71.0844_11.2;83.0856_11.2;85.1005_17.5;93.0697_11.5;95.018_22.2;95.0853_24.4;97.1009_10.5;99.0446_11.0;124.0492_9.7;139.0754_11.5;151.042_14.9;197.0764_17.8;208.0599_11.7;209.1205_10.7;223.1305_12.2;227.1291_12.4;243.1294_10.5;309.205_9.7;321.2108_292.4;322.2118_65.8;336.1857_41.4;339.2202_999.0;340.2239_175.4;353.1952_11.2;354.1964_177.9 26 71 1480 1480_CNP0310647 0.9266930940453268 0.8483121358879331 InChI=1S/C20H30O6/c1-6-13(2)19(23)25-16-10-15(18(21)22)9-7-8-14(3)17(26-24)12-20(4,5)11-16/h6,9,16-17,24H,3,7-8,10-12H2,1-2,4-5H3,(H,21,22) 712.0;448.0;696.0;1056.0;1156.0;1144.0;1044.0;1244.0;1056.0;1056.0;360.0;1056.0;696.0;696.0;1420.0;942.0;696.0;1144.0;842.0;842.0;696.0;1244.0;1056.0;896.0;348.0;448.0;1639.0;694.0;1555.0;1903.0;448.0 2 57.0703:[C]([C])=[C][C];71.0844:C([C])([C])([C])[C];83.0856:[C]([C])[C][C]([C])[C];85.1005:[C]([C])[C][C]([C])[C];91.0545:[C]([C][C]=[C][C])[C]=[C];93.0697:[C]([C][C]=[C][C])[C]=[C];95.018:C([C])(=[C])C(=O)O[C];95.0853:[C](=[C])[C][C][C]([C])[C];97.1009:[C]([C])[C]C([C])([C])[C];99.0446:[C]([C])=C([C])C(=O)[O];109.101:C(=[C])([C])[C][C][C]([C])[C];124.0492:[C]([C][C]=[C]C(=O)[O])[C]=[C];139.0754:[C]([C][C]=C([C])C(=O)[O])[C]=[C];149.1314:[C]([C][C])C(=[C])[C][C]C([C])([C])[C];151.042:[C]([C][C]=[C]C(=O)[O])C(=[C])[C][O];197.0764:[C]([C])=C([C])C(=O)O[C][C]C(=[C])C(=O)[O];208.0599:[C]([C])=C([C][C]([C])OC(C([C])=[C])=O)C(=O)[O];209.1205:[C]([C][C]=[C]C(=O)[O])C(=[C])[C]([C][C]([C])[C])[O];223.1305:[C]([C][C]=[C]C(=O)[O])C(=[C])[C]([C]C([C])([C])[C])[O];227.1291:[C]([C][C]=[C]C(=O)[O])C(=[C])[C]([C][C]([C])[C])O[O];239.0431:[C]([C][C]=C([C][C]O[C]=O)C(=O)[O])C(=[C])[C]O[O];243.1294:[C]([C])=C([C][C]([C]C([C])([C])[C][C]O[O])[O])C(=O)[O];309.205:[C]([C])=C([C])C(=O)O[C]1[C][C]=[C][C][C]C(=[C])[C]([C][C]([C])[C]1)O[O];321.2108:[C]([C])=C([C])C(=O)O[C]1[C][C]=[C][C][C]C(=[C])[C]([C]C([C])([C])[C]1)O[O];322.2118:[C]([C])=C([C])C(=O)O[C]1[C][C]=[C][C][C]C(=[C])[C]([C]C([C])([C])[C]1)O[O];327.2227:[C]([C])=C([C])C(=O)O[C]([C]C(=[C][C][C])[C][O])[C]C([C])([C])[C][C]O[O];336.1857:[C]1[C][C]=C([C][C]([C]C([C])([C])[C][C](C1=[C])[O])OC(C([C])=[C])=O)C(=O)[O];339.2202:[C]([C])=C([C])C(=O)O[C]1[C]C(=[C][C][C][C][C]([C]C([C])([C])[C]1)O[O])[C][O];340.2239:[C]([C])=C([C])C(=O)O[C]([C][C][C][O])[C]C([C])([C])[C][C](C(=[C])[C][C])O[O];353.1952:[C]1[C][C]=C([C][C]([C]C([C])([C])[C][C](C1=[C])O[O])OC(C([C])=[C])=O)C(=O)[O];354.1964:[C]([C])=C([C])C(=O)O[C]1[C]C(=[C][C][C][C][C]([C]C([C])([C])[C]1)O[O])C(=O)[O] 366.20423868 CNP0135540 C20H30O6 57.0703:[C4H7+H]+H+;71.0844:[C5H10]+H+;83.0856:[C6H11]+;85.1005:[C6H11+H]+H+;91.0545:[C7H8-H]+;93.0697:[C7H8]+H+;95.018:[C5H5O2-2H]+;95.0853:[C7H11]+;97.1009:[C7H13]+;99.0446:[C5H7O2]+;109.101:[C8H13]+;124.0492:[C7H8O2]+;139.0754:[C8H10O2]+H+;149.1314:[C11H18-H]+;151.042:[C8H8O3-H]+;197.0764:[C10H12O4]+H+;208.0599:[C11H13O4-H]+;209.1205:[C12H16O3]+H+;223.1305:[C13H18O3]+H+;227.1291:[C12H18O4]+H+;239.0431:[C11H13O6-2H]+;243.1294:[C12H19O5]+;309.205:[C18H26O4+2H]+H+;321.2108:[C19H28O4]+H+;322.2118:[C19H28O4+H]+H+;327.2227:[C18H28O5+2H]+H+;336.1857:[C19H25O5+2H]+H+;339.2202:[C19H28O5+2H]+H+;340.2239:[C19H29O5+2H]+H+;353.1952:[C19H27O6+H]+H+;354.1964:[C19H28O6+H]+H+ UHFFFAOYSA KJIICKUZOTZGRS 457.4845246806871 57.0703_19.0;71.0844_11.2;83.0856_11.2;85.1005_17.5;91.0545_9.7;93.0697_11.5;95.018_22.2;95.0853_24.4;97.1009_10.5;99.0446_11.0;109.101_21.0;124.0492_9.7;139.0754_11.5;149.1314_18.0;151.042_14.9;197.0764_17.8;208.0599_11.7;209.1205_10.7;223.1305_12.2;227.1291_12.4;239.0431_10.7;243.1294_10.5;309.205_9.7;321.2108_292.4;322.2118_65.8;327.2227_12.9;336.1857_41.4;339.2202_999.0;340.2239_175.4;353.1952_11.2;354.1964_177.9 31 71 1480 1480_CNP0135540 0.9270502741837516 0.8481787620573982 InChI=1S/C20H30O6/c1-6-9(2)18(23)25-14-8-13(22)16-10(3)7-12(21)15-11(4)19(24)26-17(15)20(14,16)5/h6,10-17,21-22H,7-8H2,1-5H3 796.0;448.0;1392.0;796.0;796.0;1244.0;1068.0;1156.0;360.0;1156.0;808.0;708.0;1604.0;1056.0;696.0;1156.0;708.0;808.0;448.0 2 57.0703:[C]([C])=[C][C];95.018:C([C])(=[C])C(=O)O[C];99.0446:[C]([C])=C([C])C(=O)[O];124.0492:[C]1([C])[C]([C][C])[C]OC1=O;139.0754:[C]([C])=C([C])C(=O)O[C][C][C];197.0764:[C]([C])=C([C])C(=O)O[C][C]([C])[C]O[C]=O;209.1205:[C]1([C])[C][C]([C]2[C]([C])C(=O)O[C]2[C]([C])[C]1)[O];223.1305:[C]([C])=C([C])C(=O)O[C]1[C][C]([C]([C][C])[C]1[C])[O];227.1291:[C]1([C])[C][C]([C][C](C2([C])[C]([C][C]([C]12)[O])[O])[O])[O];243.1294:[C]1([C])[C]([C][O])[C](C2([C])[C]([C][C]([C]2)[O])[O])OC1=O;309.205:C([C])(=[C])C(=O)O[C]1[C][C]([C]2[C]([C])[C][C]([C]([C][C])[C]C12[C])[O])[O];321.2108:[C]([C])=C([C])C(=O)O[C]1[C][C]([C]2[C]([C])[C][C]([C]([C][C])[C]C12[C])[O])[O];322.2118:[C]([C])=C([C])C(=O)O[C]1[C][C]([C]2[C]([C])[C][C]([C]([C][C])[C]C12[C])[O])[O];327.2227:[C]([C])=C([C])C(=O)O[C]1[C][C]([C]([C][C])C1([C])[C]([C]([C][C])[C][O])[O])[O];336.1857:[C]([C])=C([C])C(=O)O[C]1[C][C]([C]([C]([C])[C])C1([C])[C]2[C][C]([C])C(=O)O2)[O];339.2202:[C]([C])=C([C])C(=O)O[C]1[C][C]([C]2[C]([C])[C][C]([C]([C][C])[C](C12[C])[O])[O])[O];340.2239:[C]([C])=C([C])C(=O)O[C]1[C][C]([C]2[C]([C])[C][C]([C]([C][C])[C](C12[C])[O])[O])[O];353.1952:C([C])(=[C])C(=O)O[C]1[C][C]([C]2[C]([C])[C][C]([C]3[C]([C])C(=O)O[C]3C12[C])[O])[O];354.1964:[C]([C])=C([C])C(=O)O[C]1[C][C]([C]([C][C])C1([C])[C]2[C]([C]([C])C(=O)O2)[C][O])[O] 366.20423868 CNP0239744 C20H30O6 57.0703:[C4H7+H]+H+;95.018:[C5H5O2-2H]+;99.0446:[C5H7O2]+;124.0492:[C7H8O2]+;139.0754:[C8H9O2+H]+H+;197.0764:[C10H12O4]+H+;209.1205:[C12H18O3-H]+;223.1305:[C13H20O3-H]+;227.1291:[C12H19O4]+;243.1294:[C12H17O5+H]+H+;309.205:[C18H27O4+H]+H+;321.2108:[C19H30O4-H]+;322.2118:[C19H30O4]+;327.2227:[C18H28O5+2H]+H+;336.1857:[C19H28O5]+;339.2202:[C19H30O5]+H+;340.2239:[C19H30O5+H]+H+;353.1952:[C19H27O6+H]+H+;354.1964:[C19H28O6+H]+H+ UHFFFAOYSA DZBPZSXKYAUVMI 457.4125977791543 57.0703_19.0;95.018_22.2;99.0446_11.0;124.0492_9.7;139.0754_11.5;197.0764_17.8;209.1205_10.7;223.1305_12.2;227.1291_12.4;243.1294_10.5;309.205_9.7;321.2108_292.4;322.2118_65.8;327.2227_12.9;336.1857_41.4;339.2202_999.0;340.2239_175.4;353.1952_11.2;354.1964_177.9 19 71 1480 1480_CNP0239744 0.9258253341492663 0.8477966063000558 InChI=1S/C20H30O6/c1-9(2)6-15(22)24-13-7-11-10(3)18(23)25-16(11)17-19(13,4)12(21)8-14-20(17,5)26-14/h9-14,16-17,21H,6-8H2,1-5H3 796.0;348.0;1203.0;1044.0;1144.0;1056.0;1244.0;1156.0;696.0;696.0;1156.0;808.0;708.0;1604.0;1144.0;696.0;796.0;708.0;808.0;448.0 2 57.0703:[C]([C])([C])[C];71.0844:[C]([C])([C])[C][C];95.018:[C]1([C])[C]C(=O)O[C]1;99.0446:[C]1([C])[C][C]OC1=O;124.0492:[C]1([C][C]2C([C])([C][C]1)O2)[O];139.0754:[C]1([C][C]2C([C])([C][C]1[C])O2)[O];197.0764:[C]1([C][C]2C([C])([C]C1([C])[C]O[C]=O)O2)[O];208.0599:[C]1([C])[C]2[C][C]([C]([C])[C][C]2OC1=O)O[C]=O;209.1205:[C]1([C])[C]2[C][C]C([C])([C]([C])[O])[C][C]2OC1=O;223.1305:[C]1([C])[C]2[C][C][C]([C])[C]([C]2OC1=O)C3([C])[C]O3;227.1291:[C]([C])([C])[C]C(=O)O[C][C][C]1[C]([C])C(=O)O[C]1;309.205:[C]([C])[C]C(=O)O[C]1[C][C]([C][C])[C][C]2C1([C])[C]([C][C]3C2([C])O3)[O];321.2108:[C]([C])([C])[C]C(=O)O[C]1[C][C]([C][C])[C][C]2C1([C])[C]([C][C]3C2([C])O3)[O];322.2118:[C]([C])([C])[C]C(=O)O[C]1[C][C]([C][C])[C][C]2C1([C])[C]([C][C]3C2([C])O3)[O];327.2227:[C]([C])([C])[C]C(=O)O[C]C1([C])[C]([C][C]2C([C])([C]1[C]([C][C][C])[O])O2)[O];336.1857:[C]([C])([C])[C]C(=O)O[C]1[C][C]2[C]([C])C(=O)O[C]2[C]([C]1[C])C3([C])[C]([C])O3;339.2202:[C]([C])([C])[C]C(=O)O[C]1[C][C]([C][C])[C]([C]2C1([C])[C]([C][C]3C2([C])O3)[O])[O];340.2239:[C]([C])([C])[C]C(=O)O[C]1[C][C]([C][C])[C]([C]2C1([C])[C]([C][C]3C2([C])O3)[O])[O];353.1952:[C]([C])[C]C(=O)O[C]1[C][C]2[C]([C])C(=O)O[C]2[C]3C1([C])[C]([C][C]4C3([C])O4)[O];354.1964:[C]([C])([C])[C]C(=O)O[C]C1([C])[C]([C][C]2C([C])([C]1[C]3[C][C]([C])C(=O)O3)O2)[O] 366.20423868 CNP0074946 C20H30O6 57.0703:[C4H9]+;71.0844:[C5H9+H]+H+;95.018:[C5H5O2-2H]+;99.0446:[C5H6O2]+H+;124.0492:[C7H9O2-H]+;139.0754:[C8H12O2-H]+;197.0764:[C10H13O4]+;208.0599:[C11H13O4-H]+;209.1205:[C12H17O3]+;223.1305:[C13H17O3+H]+H+;227.1291:[C12H18O4]+H+;309.205:[C18H27O4+H]+H+;321.2108:[C19H30O4-H]+;322.2118:[C19H30O4]+;327.2227:[C18H28O5+2H]+H+;336.1857:[C19H28O5]+;339.2202:[C19H30O5]+H+;340.2239:[C19H30O5+H]+H+;353.1952:[C19H27O6+H]+H+;354.1964:[C19H28O6+H]+H+ UHFFFAOYSA RDXWJBVCSVKCQR 457.2065057788097 57.0703_19.0;71.0844_11.2;95.018_22.2;99.0446_11.0;124.0492_9.7;139.0754_11.5;197.0764_17.8;208.0599_11.7;209.1205_10.7;223.1305_12.2;227.1291_12.4;309.205_9.7;321.2108_292.4;322.2118_65.8;327.2227_12.9;336.1857_41.4;339.2202_999.0;340.2239_175.4;353.1952_11.2;354.1964_177.9 20 71 1480 1480_CNP0074946 0.9253588830592884 0.8464296693083068 InChI=1S/C20H30O6/c1-8-5-12(21)18(25)20(4)10(8)6-13-19(3)11(7-14(22)26-13)9(2)15(23)16(24)17(19)20/h8-13,15,17-18,21,23,25H,5-7H2,1-4H3 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57.0703:[C]([C])[C][C];71.0844:[C]([C])([C])[C][C];83.0856:[C]([C])[C]([C])[C][C];99.0446:[C]([C])([C])[C]([C]=O)[O];124.0492:[C]1[C]C(=O)O[C]([C])[C]1[C];139.0754:[C]1[C][C]([C]([C]([C])[C]1[C])[O])[O];197.0764:[C]12[C]C(=O)O[C]C1([C])[C]C([C]([C]2)[O])=O;208.0599:[C]12[C]C(=O)O[C]([C])C1([C])[C]C([C]([C]2)[O])=O;209.1205:[C]1([C])[C]2[C]C(=O)O[C]([C])C2([C])[C]C([C]1)=O;223.1305:[C]([C])[C][C][C]1[C]([C])[C]([C]C(=O)O1)[C]([C])[C][O];227.1291:[C]([C])[C]([C][C]OC([C])=O)[C]([C])[C]([C]([C])[O])[O];309.205:[C]1([C])[C][C]([C](C2([C])[C]1[C][C]3C([C])([C]([C]C(=O)O3)[C][C])[C]2)[O])[O];321.2108:[C]1([C])[C][C]([C](C2([C])[C]1[C][C]C3([C])[C]([C])[C]([C])[C](C([C]32)=O)[O])[O])[O];322.2118:[C]1([C])[C][C]([C](C2([C])[C]1[C][C]C3([C])[C]([C])[C]([C])[C](C([C]32)=O)[O])[O])[O];327.2227:[C]([C])[C]([C][C]1[C]([C])[C]([C]C(=O)O1)[C]([C])[C][O])[C]([C])[C]([C]([C])[O])[O];336.1857:[C]([C])([C])[C]1[C][C]2C3([C])[C]([C]C(=O)O2)[C]([C])[C](C([C]3C1([C])[C][O])=O)[O];339.2202:[C]1([C])[C][C]([C](C2([C])[C]1[C][C]3C([C])([C]([C]C(=O)O3)[C]([C])[C][O])[C]2)[O])[O];340.2239:[C]1([C])[C][C]([C](C2([C])[C]1[C][C]3C([C])([C]([C]C(=O)O3)[C]([C])[C][O])[C]2)[O])[O];353.1952:[C]1[C][C]([C](C2([C])[C]1[C][C]3C4([C])[C]([C]C(=O)O3)[C]([C])[C](C([C]42)=O)[O])[O])[O];354.1964:[C]([C])[C]1[C][C]2C3([C])[C]([C]C(=O)O2)[C]([C])[C](C([C]3C1([C])[C]([C][O])[O])=O)[O] 366.20423868 CNP0134271 C20H30O6 57.0703:[C4H7+H]+H+;71.0844:[C5H9+H]+H+;83.0856:[C6H10]+H+;99.0446:[C5H7O2]+;124.0492:[C7H9O2-H]+;139.0754:[C8H13O2-2H]+;197.0764:[C10H11O4+H]+H+;208.0599:[C11H13O4-H]+;209.1205:[C12H14O3+2H]+H+;223.1305:[C13H20O3-H]+;227.1291:[C12H19O4]+;309.205:[C18H28O4]+H+;321.2108:[C19H30O4-H]+;322.2118:[C19H30O4]+;327.2227:[C18H29O5+H]+H+;336.1857:[C19H28O5]+;339.2202:[C19H30O5]+H+;340.2239:[C19H30O5+H]+H+;353.1952:[C19H27O6+H]+H+;354.1964:[C19H28O6+H]+H+ UHFFFAOYSA KBORUIMKALHADL 456.4693331114822 57.0703_19.0;71.0844_11.2;83.0856_11.2;99.0446_11.0;124.0492_9.7;139.0754_11.5;197.0764_17.8;208.0599_11.7;209.1205_10.7;223.1305_12.2;227.1291_12.4;309.205_9.7;321.2108_292.4;322.2118_65.8;327.2227_12.9;336.1857_41.4;339.2202_999.0;340.2239_175.4;353.1952_11.2;354.1964_177.9 20 71 1480 1480_CNP0134271 0.9222814316132145 0.8446465274328175 InChI=1S/C20H30O6/c1-9-15-10(22)6-12-19(8-21)11(18(2,3)5-4-13(19)23)7-14(24)20(12,16(9)25)17(15)26/h10-15,17,21-24,26H,1,4-8H2,2-3H3 712.0;696.0;696.0;1156.0;1492.0;696.0;1492.0;1392.0;1392.0;1492.0;1392.0;1592.0;1392.0;1244.0;1056.0;1156.0;1392.0;1392.0;448.0;1244.0;696.0;796.0;1408.0;448.0 2 57.0703:[C]([C])([C])[C];71.0844:[C]([C])[C]([C])[C];83.0856:[C]([C][C])[C]([C])[C];85.1005:[C]([C])C([C])([C])[C];95.018:[C](=[C])C([C][C][O])=O;97.1009:[C]([C])C([C])([C])[C][C];99.0446:[C](=[C])[C]([C][O])[C][O];124.0492:C(=[C])([C][C]([C][C])[O])[C]=O;139.0754:[C]1[C][C]([C]([C][O])[C][C]1[C])[O];151.042:[C]1([C][C][C]2C([C][C]1[C]2[O])=O)[O];197.0764:C1(=[C])[C]2[C]([C][C]C([C][O])(C1=O)[C]2[O])[O];208.0599:C1(=[C])[C]([C][O])[C]([C]([C]([C])[C][C][O])C1=O)[O];209.1205:C1(=[C])[C][C]([C]([C]([C][C][C]([C])[C])[O])C1=O)[O];223.1305:C1(=[C])[C][C]([C]([C]([C][C]C([C])([C])[C])[O])C1=O)[O];243.1294:[C]1([C][C]2[C]([C][O])[C][C][C](C2([C]=O)[C]([C]1)[O])[O])[O];309.205:[C]1[C][C]([C]2[C]([C][C]([C]3[C]2[C][C]([C]([C]=[C])[C]3[O])[O])[O])C1([C])[C])[O];321.2108:[C]1[C][C](C2([C])[C]([C][C]([C]3[C]2[C][C]([C]([C]=[C])[C]3[O])[O])[O])C1([C])[C])[O];322.2118:[C]1[C][C](C2([C])[C]([C][C]([C]3[C]2[C][C]([C]([C]=[C])[C]3[O])[O])[O])C1([C])[C])[O];327.2227:[C]1[C][C](C([C][O])([C]([C][C][O])C1([C])[C])[C][C][C]([C]([C]=[C])[C][O])[O])[O];336.1857:[C]1[C][C]([C]2[C]([C][C](C34[C]2[C][C]([C](C(=[C])C3=O)[C]4[O])[O])[O])C1([C])[C])[O];339.2202:[C]1[C][C](C2([C][O])[C]([C][C]([C]3[C]2[C][C]([C]([C]=[C])[C]3[O])[O])[O])C1([C])[C])[O];340.2239:[C]1[C][C](C2([C][O])[C]([C][C]([C]3[C]2[C][C]([C]([C]=[C])[C]3[O])[O])[O])C1([C])[C])[O];353.1952:[C]1[C][C](C2([C][O])[C]([C][C](C34[C]2[C][C]([C](C(=[C])C3=O)[C]4[O])[O])[O])[C]1[C])[O];354.1964:[C]1[C][C](C2([C][O])[C]([C][C](C34[C]2[C][C]([C]([C]C3=O)[C]4[O])[O])[O])C1([C])[C])[O] 366.20423868 CNP0321619 C20H30O6 57.0703:[C4H8]+H+;71.0844:[C5H10]+H+;83.0856:[C6H9+H]+H+;85.1005:[C6H11+H]+H+;95.018:[C5H4O2-H]+;97.1009:[C7H13]+;99.0446:[C5H7O2]+;124.0492:[C7H8O2]+;139.0754:[C8H13O2-2H]+;151.042:[C8H8O3-H]+;197.0764:[C10H12O4]+H+;208.0599:[C11H13O4-H]+;209.1205:[C12H16O3]+H+;223.1305:[C13H18O3]+H+;243.1294:[C12H16O5+2H]+H+;309.205:[C18H26O4+2H]+H+;321.2108:[C19H28O4]+H+;322.2118:[C19H28O4+H]+H+;327.2227:[C18H30O5]+H+;336.1857:[C19H26O5+H]+H+;339.2202:[C19H30O5]+H+;340.2239:[C19H30O5+H]+H+;353.1952:[C19H27O6+H]+H+;354.1964:[C19H28O6+H]+H+ UHFFFAOYSA NKQVWQVQOKOKNW 455.5077061597558 57.0703_19.0;71.0844_11.2;83.0856_11.2;85.1005_17.5;95.018_22.2;97.1009_10.5;99.0446_11.0;124.0492_9.7;139.0754_11.5;151.042_14.9;197.0764_17.8;208.0599_11.7;209.1205_10.7;223.1305_12.2;243.1294_10.5;309.205_9.7;321.2108_292.4;322.2118_65.8;327.2227_12.9;336.1857_41.4;339.2202_999.0;340.2239_175.4;353.1952_11.2;354.1964_177.9 24 71 1480 1480_CNP0321619 0.9317157058892109 0.8439643748989135 InChI=1S/C20H30O6/c1-17(2,25-23)12-11-20-9-6-14-18(3,15(20)10-13(12)24-26-20)7-5-8-19(14,4)16(21)22/h11,13-15,23H,5-10H2,1-4H3,(H,21,22) 796.0;1244.0;1244.0;1392.0;1592.0;1856.0;1492.0;1392.0;796.0;1044.0;1044.0;1044.0;796.0;1290.0;1190.0;1404.0;896.0;1244.0;348.0;448.0;1554.0;694.0;1190.0;1290.0;448.0 2 57.0703:[C]([C])[C][C];71.0844:[C][C][C][C][C];83.0856:[C]([C])[C]([C])[C][C];85.1005:[C]([C][C])[C]([C])[C];95.018:[C]1[C][C][C]([C])OO1;95.0853:[C]([C][C])[C]([C])[C][C];97.1009:[C]([C][C])[C]([C])[C][C];99.0446:[C]([C])[C]([C])C(=O)[O];109.101:[C]1[C][C][C]([C])[C][C]1[C];124.0492:[C]1=[C]C2([C])[C][C][C]1OO2;139.0754:[C]1[C][C]C([C])([C][C]1)C(=O)[O];197.0764:C1(=[C]C2([C])[C][C][C]1OO2)C([C])([C])O[O];209.1205:[C]1[C][C]C([C])([C]C1([C])[C][C][C][O])C(=O)[O];223.1305:[C]([C])C([C])([C]1[C][C][C]([C]C1([C])[C])[O])C(=O)[O];227.1291:[C]1[C][C]C([C])([C]C1([C])[C][C][C]O[O])C(=O)[O];243.1294:[C]1[C][C][C]([C])[C]2[C][C]C34[C]=[C][C]([C][C]3C12[C])OO4;309.205:[C]1[C][C](C([C])([C])[C]2[C][C]3C(=[C]C12OO3)C([C])([C])O[O])[C]([C])[C];321.2108:[C]1[C][C][C]([C])[C]2[C][C]C34[C]=C([C]([C][C]3C12[C])OO4)C([C])([C])O[O];322.2118:[C]1[C][C][C]([C])[C]2[C][C]C34[C]=C([C]([C][C]3C12[C])OO4)C([C])([C])O[O];327.2227:[C]1[C][C]C([C])([C]([C][C])C1([C])[C][C][C]([C]C([C])([C])O[O])[O])C(=O)[O];336.1857:[C]1[C][C]C([C])([C]2[C][C]C34[C]=C([C]([C][C]3C12[C])OO4)[C]([C])[O])C(=O)[O];339.2202:[C]1[C][C]C([C])([C]([C][C])C1([C])[C][C][C](C(=[C])C([C])([C])O[O])[O])C(=O)[O];340.2239:[C]1[C][C]C([C])([C]([C][C])C1([C])[C][C][C](C(=[C])C([C])([C])O[O])[O])C(=O)[O];353.1952:[C]1[C][C]C([C])([C]2[C][C]C34[C]=C([C]([C][C]3C12[C])OO4)[C]([C])O[O])C(=O)[O];354.1964:[C]1[C][C](C([C])([C])[C]2[C][C]3C(=[C]C12OO3)C([C])([C])O[O])C([C])([C])C(=O)[O] 366.20423868 CNP0150173 C20H30O6 57.0703:[C4H6+2H]+H+;71.0844:[C5H8+2H]+H+;83.0856:[C6H10]+H+;85.1005:[C6H10+2H]+H+;95.018:[C5H5O2-2H]+;95.0853:[C7H12-H]+;97.1009:[C7H12]+H+;99.0446:[C5H8O2-H]+;109.101:[C8H12]+H+;124.0492:[C7H7O2]+H+;139.0754:[C8H11O2]+;197.0764:[C10H14O4-H]+;209.1205:[C12H18O3-H]+;223.1305:[C13H19O3]+;227.1291:[C12H18O4]+H+;243.1294:[C16H21O2-2H]+;309.205:[C18H26O4+2H]+H+;321.2108:[C19H28O4]+H+;322.2118:[C19H28O4+H]+H+;327.2227:[C18H29O5+H]+H+;336.1857:[C19H25O5+2H]+H+;339.2202:[C19H30O5]+H+;340.2239:[C19H30O5+H]+H+;353.1952:[C19H27O6+H]+H+;354.1964:[C19H28O6+H]+H+ UHFFFAOYSA HAPYGVXWHYQMIJ 455.139829508544 57.0703_19.0;71.0844_11.2;83.0856_11.2;85.1005_17.5;95.018_22.2;95.0853_24.4;97.1009_10.5;99.0446_11.0;109.101_21.0;124.0492_9.7;139.0754_11.5;197.0764_17.8;209.1205_10.7;223.1305_12.2;227.1291_12.4;243.1294_10.5;309.205_9.7;321.2108_292.4;322.2118_65.8;327.2227_12.9;336.1857_41.4;339.2202_999.0;340.2239_175.4;353.1952_11.2;354.1964_177.9 25 71 1480 1480_CNP0150173 0.9162512873636206 0.8406971225894457 InChI=1S/C20H30O6/c1-8-6-19-16(24)9(2)7-20(19,26-19)17(25)10(3)14(22)11-12(18(11,4)5)15(23)13(8)21/h6,9-16,21-24H,7H2,1-5H3 796.0;1492.0;1256.0;1256.0;796.0;696.0;1244.0;1320.0;1308.0;1404.0;796.0;1404.0;1056.0;1156.0;1056.0;1060.0;1404.0;696.0;1520.0;1044.0;696.0;796.0;1244.0;448.0 2 57.0703:[C]([C])([C])[C];83.0856:[C]1[C]([C])C1([C])[C];95.018:[C]1[C][C]2[C]([C]1[O])O2;99.0446:C([C])(=[C])[C]([C][O])[O];109.101:[C]([C])[C][C]1[C]C1([C])[C];124.0492:[C]1([C])[C][C]2C([C])([C]1[O])O2;133.0324:[C]1([C])[C]C2([C]=O)C([C])([C]1)O2;139.0754:[C]1[C]([C]([C][C]=O)[O])C1([C])[C];151.042:[C]1[C]C2(C([C][C])=O)[C]([C]1[O])O2;189.044:C([C])(=[C]C12[C]([C]([C])[C]C1([C]=O)O2)[O])[C];197.0764:[C]1([C])[C]C2(C([C]([C])[C][O])=O)[C]([C]1[O])O2;209.1205:[C]([C])=[C]C12[C]([C]([C])[C]C1(C([C][C])=O)O2)[O];223.1305:[C]([C])[C][C]([C]1[C]([C]([C]([C])[C]=O)[O])C1([C])[C])[O];227.1291:[C]([C])([C]([C]1[C]([C]([C]([C])[O])[O])C1([C])[C])[O])[C]=O;243.1294:[C]([C])([C]([C]1[C]([C]([C][O])[O])C1([C])[C])[O])C([C][O])=O;309.205:C([C])(=[C])[C]([C]([C]1[C]([C]([C]([C])C([C][C][C][C])=O)[O])C1([C])[C])[O])[O];321.2108:C([C])(=[C]C12[C]([C]([C])[C][C]1O2)[O])[C][C]([C]3[C]([C]([C][C])[O])C3([C])[C])[O];322.2118:C([C])(=[C]C12[C]([C]([C])[C][C]1O2)[O])[C][C]([C]3[C]([C]([C][C])[O])C3([C])[C])[O];327.2227:C([C])(=[C][C]([C]([C]([C])[C])[O])[O])[C]([C]([C]1[C]([C]([C][C])[O])C1([C])[C])[O])[O];336.1857:[C]([C])=[C]C12[C]([C]([C])[C]C1(C([C]([C])[C]([C]3[C]([C][O])C3([C])[C])[O])=O)O2)[O];339.2202:C([C])(=[C]C12[C]([C]([C])[C][C]1O2)[O])[C]([C]([C]3[C]([C]([C][C])[O])C3([C])[C])[O])[O];340.2239:C([C])(=[C]C12[C]([C]([C])[C][C]1O2)[O])[C]([C]([C]3[C]([C]([C][C])[O])C3([C])[C])[O])[O];353.1952:[C]1=[C]C23[C]([C]([C])[C]C2(C([C]([C])[C]([C]4[C]([C]([C]1[O])[O])C4([C])[C])[O])=O)O3)[O];354.1964:C1([C])=[C]C2([C]([C][C])[O])[C](C([C]([C])[C]([C]3[C]([C]([C]1[O])[O])C3([C])[C])[O])=O)O2 366.20423868 CNP0140749 C20H30O6 57.0703:[C4H7+H]+H+;83.0856:[C6H8+2H]+H+;95.018:[C5H5O2-2H]+;99.0446:[C5H8O2-H]+;109.101:[C8H12]+H+;124.0492:[C7H9O2-H]+;133.0324:[C8H7O2-2H]+;139.0754:[C8H11O2]+;151.042:[C8H9O3-2H]+;189.044:[C11H11O3-2H]+;197.0764:[C10H14O4-H]+;209.1205:[C12H16O3]+H+;223.1305:[C13H19O3]+;227.1291:[C12H18O4]+H+;243.1294:[C12H18O5]+H+;309.205:[C18H28O4]+H+;321.2108:[C19H28O4]+H+;322.2118:[C19H28O4+H]+H+;327.2227:[C18H30O5]+H+;336.1857:[C19H28O5]+;339.2202:[C19H30O5]+H+;340.2239:[C19H30O5+H]+H+;353.1952:[C19H27O6+H]+H+;354.1964:[C19H28O6+H]+H+ UHFFFAOYSA MXSMLDVUIRKKID 453.3778396623841 57.0703_19.0;83.0856_11.2;95.018_22.2;99.0446_11.0;109.101_21.0;124.0492_9.7;133.0324_11.2;139.0754_11.5;151.042_14.9;189.044_14.1;197.0764_17.8;209.1205_10.7;223.1305_12.2;227.1291_12.4;243.1294_10.5;309.205_9.7;321.2108_292.4;322.2118_65.8;327.2227_12.9;336.1857_41.4;339.2202_999.0;340.2239_175.4;353.1952_11.2;354.1964_177.9 24 71 1480 1480_CNP0140749 0.9272197820753814 0.8405939172774267 InChI=1S/C20H30O6/c1-9-12-13(23)14(24)15-19(3)6-4-5-18(2,8-21)10(19)7-11(22)20(15,16(9)25)17(12)26/h10-15,17,21-24,26H,1,4-8H2,2-3H3 712.0;1244.0;1144.0;1056.0;1256.0;1256.0;1056.0;1592.0;1492.0;1492.0;1592.0;1392.0;1244.0;1056.0;1156.0;1044.0;1392.0;1492.0;448.0;696.0;796.0;1492.0;448.0 2 57.0703:[C]([C])[C][C];71.0844:[C]([C][C])[C][C];83.0856:[C]([C][C])[C]([C])[C];85.1005:[C]([C][C])[C]([C])[C];95.018:[C](=[C])C([C][C][O])=O;99.0446:[C](=[C])[C]([C][O])[C][O];109.101:[C]1[C][C][C]([C])[C][C]1[C];124.0492:C1(=[C])[C][C]([C]([C])C1=O)[O];151.042:C1(=[C])[C][C]([C]([C][C][O])C1=O)[O];197.0764:C1(=[C])[C]2[C]([C]([C]C([C])(C1=O)[C]2[O])[O])[O];208.0599:C1(=[C])[C]2[C]([C]([C]C([C][C])(C1=O)[C]2[O])[O])[O];209.1205:C1(=[C])[C][C](C2([C]([C][C][C]([C])[C]2)[O])C1=O)[O];223.1305:[C]1[C][C][C]([C])[C]([C][C]([C][C]=O)[O])C1([C])[C][O];243.1294:[C]1[C][C](C2([C]([C]([C]([C][C]2[O])[O])[O])[C]1[C])[C]=O)[O];309.205:[C]1[C][C]C2([C])[C]([C][C]([C]3[C]2[C]([C]([C]([C]=[C])[C]3[O])[O])[O])[O])[C]1[C];321.2108:[C]1[C][C]C2([C])[C]([C][C]([C]3[C]2[C]([C]([C]([C]=[C])[C]3[O])[O])[O])[O])C1([C])[C];322.2118:[C]1[C][C]C2([C])[C]([C][C]([C]3[C]2[C]([C]([C]([C]=[C])[C]3[O])[O])[O])[O])C1([C])[C];327.2227:[C]1[C][C]C([C])([C]([C][C][O])C1([C])[C][O])[C][C]([C]([C]([C]=[C])[C][O])[O])[O];336.1857:[C]1[C][C]C2([C])[C]([C][C](C34[C]2[C]([C]([C](C(=[C])C3=O)[C]4[O])[O])[O])[O])[C]1[C];339.2202:[C]1[C][C]C2([C])[C]([C][C]([C]3[C]2[C]([C]([C]([C]=[C])[C]3[O])[O])[O])[O])C1([C])[C][O];340.2239:[C]1[C][C]C2([C])[C]([C][C]([C]3[C]2[C]([C]([C]([C]=[C])[C]3[O])[O])[O])[O])C1([C])[C][O];353.1952:[C]1[C][C]C2([C])[C]([C][C](C34[C]2[C]([C]([C](C(=[C])C3=O)[C]4[O])[O])[O])[O])[C]1[C][O];354.1964:[C]1[C][C]C2([C])[C]([C][C](C34[C]2[C]([C]([C]([C]C3=O)[C]4[O])[O])[O])[O])C1([C])[C][O] 366.20423868 CNP0243308 C20H30O6 57.0703:[C4H6+2H]+H+;71.0844:[C5H9+H]+H+;83.0856:[C6H10]+H+;85.1005:[C6H10+2H]+H+;95.018:[C5H4O2-H]+;99.0446:[C5H7O2]+;109.101:[C8H12]+H+;124.0492:[C7H6O2+H]+H+;151.042:[C8H8O3-H]+;197.0764:[C10H10O4+2H]+H+;208.0599:[C11H12O4]+;209.1205:[C12H14O3+2H]+H+;223.1305:[C13H20O3-H]+;243.1294:[C12H16O5+2H]+H+;309.205:[C18H26O4+2H]+H+;321.2108:[C19H28O4]+H+;322.2118:[C19H28O4+H]+H+;327.2227:[C18H30O5]+H+;336.1857:[C19H26O5+H]+H+;339.2202:[C19H30O5]+H+;340.2239:[C19H30O5+H]+H+;353.1952:[C19H27O6+H]+H+;354.1964:[C19H28O6+H]+H+ UHFFFAOYSA FUQYFTZWPYGVMC 453.3221822797815 57.0703_19.0;71.0844_11.2;83.0856_11.2;85.1005_17.5;95.018_22.2;99.0446_11.0;109.101_21.0;124.0492_9.7;151.042_14.9;197.0764_17.8;208.0599_11.7;209.1205_10.7;223.1305_12.2;243.1294_10.5;309.205_9.7;321.2108_292.4;322.2118_65.8;327.2227_12.9;336.1857_41.4;339.2202_999.0;340.2239_175.4;353.1952_11.2;354.1964_177.9 23 71 1480 1480_CNP0243308 0.9318405362642863 0.8398958580423261 InChI=1S/C20H30O6/c1-11(9-21)4-3-5-13(10-22)14-7-6-12(2)17-15(14)8-16(20(25)26)18(23)19(17)24/h8,11-14,21-24H,3-7,9-10H2,1-2H3,(H,25,26) 796.0;696.0;696.0;708.0;808.0;1772.0;1572.0;1920.0;1672.0;1920.0;1672.0;1772.0;1920.0;1144.0;2020.0;1920.0;696.0;1044.0;1156.0;1572.0;696.0;1572.0;1572.0;1224.0;348.0;448.0;1672.0;448.0;1324.0;2167.0;448.0 2 57.0703:[C][C][C][C];71.0844:[C]([C][C])[C][C];83.0856:[C]([C][C])[C]([C])[C];85.1005:[C]([C][C])[C]([C])[C];91.0545:[C]1[C][C]([C])[c][c][C]1;93.0697:[C]1[C][C]([C])[c][c][C]1;95.018:[c]([c][c]C(=O)[O])[c];95.0853:[C]1[C][C]([C])[c][c][C]1;99.0446:[C]([C])[c]c([c][O])[O];105.0695:[C]1[C][C]([C])[c]c([c])[C]1;109.101:[C]1[C][C]([C])[c]c([c])[C]1;124.0492:[C]([C])c([c][c])c([c][O])[O];133.0324:[C]([C])c1[c][c][c]c(c1[O])[O];139.0754:[C]([C])([C])c([c][c])c([c][O])[O];151.042:[C]([C])c([c][c][c]C(=O)[O])[c][O];152.0001:[c]1[c]c(c(c([c]1)[O])[O])C(=O)[O];165.0058:[c]1[c]c(c(c(c1[C])[O])[O])C(=O)[O];189.044:[C][C][C]([C])c1[c][c]c([c]c1[O])C(=O)[O];197.0764:[C][C][C]([C])[c]c(c(c([c])C(=O)[O])[O])[O];208.0599:[C][C][C]([C])c1[c][c]c(c(c1[O])[O])C(=O)[O];209.1205:[C]1[C][C]([C])c([c][C]1[C]([C])[C][O])c([c][O])[O];223.1305:[C]([C])[C]([C][O])[C]1[C][C][C]([C])c([c]1)c([c][O])[O];309.205:[C]([C][C][C]([C][O])[C]1[C][C][C]([C])c(c1[c])c([c][O])[O])[C]([C])[C][O];321.2108:[C]([C][C][C]([C][O])[C]1[C][C][C]([C])c2c1[c][c]c(c2[O])[O])[C]([C])[C][O];322.2118:[C]([C][C][C]([C][O])[C]1[C][C][C]([C])c2c1[c][c]c(c2[O])[O])[C]([C])[C][O];327.2227:[C]([C][C][C]([C][O])[C]([C][C][C][C])[c][c]c([c][O])C(=O)[O])[C]([C])[C][O];336.1857:[C]([C][C][C]([C][O])[C]1[C][C][C]([C])c2c1[c]c(c(c2[O])[O])C(=O)[O])[C][C];339.2202:[C]([C][C][C]([C][O])[C]1[C][C][C]([C])c(c1[c][c]C(=O)[O])[c][O])[C]([C])[C][O];340.2239:[C]([C][C][C]([C][O])[C]1[C][C][C]([C])c([c]1)c(c([c][C][O])[O])[O])[C]([C])[C][O];353.1952:[C]([C][C][C]([C][O])[C]1[C][C][C]([C])c2c1[c]c(c(c2[O])[O])C(=O)[O])[C][C][O];354.1964:[C]([C][C][C]([C][O])[C]([C])c1[c]c(c(c(c1[C][C])[O])[O])C(=O)[O])[C]([C])[C][O] 366.20423868 CNP0255074 C20H30O6 57.0703:[C4H8]+H+;71.0844:[C5H10]+H+;83.0856:[C6H11]+;85.1005:[C6H11+H]+H+;91.0545:[C7H9-2H]+;93.0697:[C7H9]+;95.018:[C5H2O2]+H+;95.0853:[C7H9+H]+H+;99.0446:[C5H6O2]+H+;105.0695:[C8H10-H]+;109.101:[C8H10+2H]+H+;124.0492:[C7H7O2]+H+;133.0324:[C8H6O2-H]+;139.0754:[C8H9O2+H]+H+;151.042:[C8H7O3]+;152.0001:[C7H4O4]+;165.0058:[C8H5O4]+;189.044:[C11H10O3-H]+;197.0764:[C10H12O4]+H+;208.0599:[C11H12O4]+;209.1205:[C12H17O3]+;223.1305:[C13H19O3]+;309.205:[C18H29O4]+;321.2108:[C19H28O4]+H+;322.2118:[C19H28O4+H]+H+;327.2227:[C18H29O5+H]+H+;336.1857:[C19H26O5+H]+H+;339.2202:[C19H29O5+H]+H+;340.2239:[C19H29O5+2H]+H+;353.1952:[C19H27O6+H]+H+;354.1964:[C19H28O6+H]+H+ UHFFFAOYSA HGCXADJLVLRMJH 452.9457273360659 57.0703_19.0;71.0844_11.2;83.0856_11.2;85.1005_17.5;91.0545_9.7;93.0697_11.5;95.018_22.2;95.0853_24.4;99.0446_11.0;105.0695_11.2;109.101_21.0;124.0492_9.7;133.0324_11.2;139.0754_11.5;151.042_14.9;152.0001_12.4;165.0058_31.7;189.044_14.1;197.0764_17.8;208.0599_11.7;209.1205_10.7;223.1305_12.2;309.205_9.7;321.2108_292.4;322.2118_65.8;327.2227_12.9;336.1857_41.4;339.2202_999.0;340.2239_175.4;353.1952_11.2;354.1964_177.9 31 71 1480 1480_CNP0255074 0.9496421029977042 0.8397676131789679 InChI=1S/C20H30O6/c1-10(2)13-8-18(24)16(5)9-14(21)26-20(19(18,25)12(13)4)15(22)11(3)6-7-17(16,20)23/h10-11,15,22-25H,6-9H2,1-5H3 796.0;696.0;1060.0;696.0;1044.0;1492.0;1404.0;796.0;696.0;1492.0;708.0;1404.0;808.0;708.0;1604.0;696.0;1044.0;708.0;808.0;448.0 2 57.0703:[C][C][C][C];71.0844:[C]([C])([C])[C][C];83.0856:[C]([C])([C])[C]=[C][C];95.0853:[C]([C])([C])C([C])=[C][C];97.1009:[C]([C])([C])C([C])=[C][C];99.0446:[C]([C][C]([C])[C][O])=O;139.0754:[C]([C])C=1[C][C]([C](C1[C])[O])[O];197.0764:[C]1[C][C][C]([C]2C1([C]([C])[C]C(=O)O2)[O])[O];209.1205:[C]([C])([C])C=1[C]C([C]([C])[C][O])([C](C1[C])[O])[O];223.1305:[C]([C])([C])C=1[C]C([C]([C])[C][C]=O)([C](C1[C])[O])[O];243.1294:[C]([C])([C])[C]([C]1C([C])(C([C])([C]C(=O)O1)[C][O])[O])[O];309.205:[C]1[C][C]([C])[C]([C]2C1([C]([C])C3([C]C([C]([C])[C])=C([C])C32[O])[O])[O])[O];321.2108:[C]1[C][C]([C])[C]([C]2C1(C([C])([C])C3([C]C([C]([C])[C])=C([C])C32[O])[O])[O])[O];322.2118:[C]1[C][C]([C])[C]([C]2C1(C([C])([C])C3([C]C([C]([C])[C])=C([C])C32[O])[O])[O])[O];327.2227:[C]([C])([C])C=1[C]C2(C([C])([C])C([C])(C([C]([C][C])[O])(C2(C1[C])[O])[O])[O])[O];336.1857:[C]([C][C][C])C1(C2([C])[C]C(=O)O[C]1C3(C([C])=C([C]C23[O])[C]([C])[C])[O])[O];339.2202:[C]1[C][C]([C])[C](C2(C1(C([C])([C])C3([C]C([C]([C])[C])=C([C])C32[O])[O])[O])[O])[O];340.2239:[C]1[C][C]([C])[C](C2(C1(C([C])([C])C3([C]C([C]([C])[C])=C([C])C32[O])[O])[O])[O])[O];353.1952:[C]1[C][C]([C])[C](C23C1(C([C])([C]C(=O)O2)C4([C]C([C][C])=C([C])C43[O])[O])[O])[O];354.1964:[C]([C])([C])C=1[C]C2(C3([C])[C]C(=O)OC([C]([C][C])[O])(C3([C])[O])C2(C1[C])[O])[O] 366.20423868 CNP0225679 C20H30O6 57.0703:[C4H8]+H+;71.0844:[C5H9+H]+H+;83.0856:[C6H10]+H+;95.0853:[C7H12-H]+;97.1009:[C7H12]+H+;99.0446:[C5H6O2]+H+;139.0754:[C8H11O2]+;197.0764:[C10H13O4]+;209.1205:[C12H18O3-H]+;223.1305:[C13H19O3]+;243.1294:[C12H17O5+H]+H+;309.205:[C18H28O4]+H+;321.2108:[C19H30O4-H]+;322.2118:[C19H30O4]+;327.2227:[C18H28O5+2H]+H+;336.1857:[C19H28O5]+;339.2202:[C19H30O5]+H+;340.2239:[C19H30O5+H]+H+;353.1952:[C19H27O6+H]+H+;354.1964:[C19H28O6+H]+H+ UHFFFAOYSA JFDHTDLZWVKRQT 452.8765664247997 57.0703_19.0;71.0844_11.2;83.0856_11.2;95.0853_24.4;97.1009_10.5;99.0446_11.0;139.0754_11.5;197.0764_17.8;209.1205_10.7;223.1305_12.2;243.1294_10.5;309.205_9.7;321.2108_292.4;322.2118_65.8;327.2227_12.9;336.1857_41.4;339.2202_999.0;340.2239_175.4;353.1952_11.2;354.1964_177.9 20 71 1480 1480_CNP0225679 0.9293398268433427 0.838796747455103 InChI=1S/C20H30O6/c1-14(6-5-7-15(2)19(24)26-4)10-11-20(13-18(23)25-3)12-16(21)8-9-17(20)22/h7,10,17,22H,5-6,8-9,11-13H2,1-4H3 796.0;896.0;896.0;696.0;896.0;972.0;808.0;1160.0;808.0;896.0;960.0;1060.0;348.0;448.0;1056.0;1156.0;696.0;896.0;460.0;796.0;696.0;796.0;908.0;448.0 2 57.0703:C([C])([C])=[C];71.0844:[C][C]=C([C])[C];83.0856:[C]([C])C([C])=[C][C];85.1005:[C]([C])C([C])=[C][C];93.0697:[C]([C][C]=[C][C])[C][C];95.0853:[C]([C][C]=[C][C])[C][C];97.1009:[C]([C][C]=[C][C])[C][C];99.0446:C([C])(=[C])C(=O)O[C];109.101:[C]([C][C]=[C][C])C([C])=[C];124.0492:[C]1[C]C([C][C]([C])[C]1[O])=O;139.0754:[C]1[C]C([C]C([C])([C])[C]1[O])=O;151.042:[C]1[C]C([C][C]([C][C]=O)[C]1[O])=O;197.0764:[C]1[C]C([C]C([C][C])([C]C(=O)[O])[C]1[O])=O;209.1205:[C]1[C]C([C]C([C][C]=[C][C])([C][C]=O)[C]1[O])=O;223.1305:[C]1[C]C([C]C([C][C]=C([C])[C])([C][C]=O)[C]1[O])=O;227.1291:[C]1[C]C([C]C([C][C]=[C])([C]C(=O)O[C])[C]1[O])=O;309.205:[C]([C][C]=C([C])C(=O)O[C])C([C])=[C][C]C1([C]C([C][C][C]1[O])=O)[C];321.2108:[C]([C][C]=C([C])C(=O)O[C])C([C])=[C][C]C([C])([C]C(=O)O[C])[C][C][C];322.2118:[C]([C][C]=C([C])C(=O)O[C])C([C])=[C][C]C([C])([C]C(=O)O[C])[C][C][C];336.1857:[C]([C][C]=C([C])C(=O)O[C])C([C])=[C][C]C1([C]C([C][C][C]1[O])=O)[C][C]=O;339.2202:[C]([C][C]=C([C])C(=O)O[C])C([C])=[C][C]C([C])([C]C(=O)O[C])[C]([C][C])[O];340.2239:[C]([C][C]=C([C])C(=O)O[C])C([C])=[C][C]C([C])([C]C(=O)O[C])[C]([C][C])[O];353.1952:[C]([C][C]=C([C])C(=O)O[C])[C]=[C][C]C1([C]C([C][C][C]1[O])=O)[C]C(=O)O[C];354.1964:[C]([C][C]=C([C])C(=O)O[C])C([C])=[C][C]C([C][C]=O)([C]C(=O)O[C])[C]([C])[O] 366.20423868 CNP0086589 C20H30O6 57.0703:[C4H6+2H]+H+;71.0844:[C5H8+2H]+H+;83.0856:[C6H10]+H+;85.1005:[C6H10+2H]+H+;93.0697:[C7H11-2H]+;95.0853:[C7H11]+;97.1009:[C7H11+H]+H+;99.0446:[C5H7O2]+;109.101:[C8H12]+H+;124.0492:[C7H10O2-2H]+;139.0754:[C8H12O2-H]+;151.042:[C8H9O3-2H]+;197.0764:[C10H13O4]+;209.1205:[C12H15O3+H]+H+;223.1305:[C13H17O3+H]+H+;227.1291:[C12H16O4+2H]+H+;309.205:[C18H27O4+H]+H+;321.2108:[C19H28O4]+H+;322.2118:[C19H28O4+H]+H+;336.1857:[C19H26O5+H]+H+;339.2202:[C19H30O5]+H+;340.2239:[C19H30O5+H]+H+;353.1952:[C19H27O6+H]+H+;354.1964:[C19H28O6+H]+H+ UHFFFAOYSA JRCFLZQSHKOCLZ 452.3529902251663 57.0703_19.0;71.0844_11.2;83.0856_11.2;85.1005_17.5;93.0697_11.5;95.0853_24.4;97.1009_10.5;99.0446_11.0;109.101_21.0;124.0492_9.7;139.0754_11.5;151.042_14.9;197.0764_17.8;209.1205_10.7;223.1305_12.2;227.1291_12.4;309.205_9.7;321.2108_292.4;322.2118_65.8;336.1857_41.4;339.2202_999.0;340.2239_175.4;353.1952_11.2;354.1964_177.9 24 71 1480 1480_CNP0086589 0.9214233241070817 0.838796747455103 InChI=1S/C20H30O6/c1-14(6-5-7-15(2)19(24)26-4)10-11-20(13-18(23)25-3)12-16(21)8-9-17(20)22/h7,10,16,21H,5-6,8-9,11-13H2,1-4H3 796.0;896.0;896.0;696.0;896.0;972.0;808.0;1160.0;808.0;896.0;960.0;1060.0;348.0;448.0;1056.0;1156.0;696.0;896.0;460.0;796.0;696.0;796.0;908.0;448.0 2 57.0703:C([C])([C])=[C];71.0844:[C][C]=C([C])[C];83.0856:[C]([C])C([C])=[C][C];85.1005:[C]([C])C([C])=[C][C];93.0697:[C]([C][C]=[C][C])[C][C];95.0853:[C]([C][C]=[C][C])[C][C];97.1009:[C]([C][C]=[C][C])[C][C];99.0446:C([C])(=[C])C(=O)O[C];109.101:[C]([C][C]=[C][C])C([C])=[C];124.0492:[C]1[C][C]([C][C]([C])C1=O)[O];139.0754:[C]1[C][C]([C]C([C])([C])C1=O)[O];151.042:[C]1[C][C]([C][C]([C][C]=O)C1=O)[O];197.0764:[C]1[C][C]([C]C([C][C])([C]C(=O)[O])C1=O)[O];209.1205:[C]1[C][C]([C]C([C][C]=[C][C])([C][C]=O)C1=O)[O];223.1305:[C]1[C][C]([C]C([C][C]=C([C])[C])([C][C]=O)C1=O)[O];227.1291:[C]1[C][C]([C]C([C][C]=[C])([C]C(=O)O[C])C1=O)[O];309.205:[C]([C][C]=C([C])C(=O)O[C])C([C])=[C][C]C1([C][C]([C][C]C1=O)[O])[C];321.2108:[C]([C][C]=C([C])C(=O)O[C])C([C])=[C][C][C]([C][C][C][C])[C]C(=O)O[C];322.2118:[C]([C][C]=C([C])C(=O)O[C])C([C])=[C][C][C]([C][C][C][C])[C]C(=O)O[C];336.1857:[C]([C][C]=C([C])C(=O)O[C])C([C])=[C][C]C1([C][C]([C][C]C1=O)[O])[C][C]=O;339.2202:[C]([C][C]=C([C])C(=O)O[C])C([C])=[C][C][C]([C][C]([C][C])[O])[C]C(=O)O[C];340.2239:[C]([C][C]=C([C])C(=O)O[C])C([C])=[C][C][C]([C][C]([C][C])[O])[C]C(=O)O[C];353.1952:[C]([C][C]=C([C])C(=O)O[C])[C]=[C][C]C1([C][C]([C][C]C1=O)[O])[C]C(=O)O[C];354.1964:[C]([C][C]=C([C])C(=O)O[C])C([C])=[C][C]C([C][C][O])([C]C(=O)O[C])C([C])=O 366.20423868 CNP0086590 C20H30O6 57.0703:[C4H6+2H]+H+;71.0844:[C5H8+2H]+H+;83.0856:[C6H10]+H+;85.1005:[C6H10+2H]+H+;93.0697:[C7H11-2H]+;95.0853:[C7H11]+;97.1009:[C7H11+H]+H+;99.0446:[C5H7O2]+;109.101:[C8H12]+H+;124.0492:[C7H10O2-2H]+;139.0754:[C8H12O2-H]+;151.042:[C8H9O3-2H]+;197.0764:[C10H13O4]+;209.1205:[C12H15O3+H]+H+;223.1305:[C13H17O3+H]+H+;227.1291:[C12H16O4+2H]+H+;309.205:[C18H27O4+H]+H+;321.2108:[C19H28O4]+H+;322.2118:[C19H28O4+H]+H+;336.1857:[C19H26O5+H]+H+;339.2202:[C19H30O5]+H+;340.2239:[C19H30O5+H]+H+;353.1952:[C19H27O6+H]+H+;354.1964:[C19H28O6+H]+H+ UHFFFAOYSA SMSSMOBWKOFJTJ 452.3529902251663 57.0703_19.0;71.0844_11.2;83.0856_11.2;85.1005_17.5;93.0697_11.5;95.0853_24.4;97.1009_10.5;99.0446_11.0;109.101_21.0;124.0492_9.7;139.0754_11.5;151.042_14.9;197.0764_17.8;209.1205_10.7;223.1305_12.2;227.1291_12.4;309.205_9.7;321.2108_292.4;322.2118_65.8;336.1857_41.4;339.2202_999.0;340.2239_175.4;353.1952_11.2;354.1964_177.9 24 71 1480 1480_CNP0086590 0.9211929002401084 0.8387961998417596 InChI=1S/C20H30O6/c1-9-12-13(23)14(24)15-19(8-21)6-4-5-18(2,3)10(19)7-11(22)20(15,16(9)25)17(12)26/h10-15,17,21-24,26H,1,4-8H2,2-3H3 712.0;696.0;696.0;796.0;696.0;1256.0;1056.0;1392.0;1392.0;1492.0;1592.0;1044.0;1392.0;1244.0;1056.0;1156.0;1044.0;1392.0;1492.0;448.0;696.0;796.0;1492.0;448.0 2 57.0703:[C]([C])([C])[C];71.0844:[C]([C])[C]([C])[C];83.0856:[C]([C][C])[C]([C])[C];85.1005:[C]([C][C])[C]([C])[C];95.018:[C](=[C])C([C][C][O])=O;95.0853:[C]([C][C])C([C])([C])[C];97.1009:[C]([C])C([C])([C])[C][C];99.0446:[C](=[C])[C]([C][O])[C][O];109.101:[C]1[C][C][C][C]C1([C])[C];124.0492:C1(=[C])[C][C]([C]([C])C1=O)[O];151.042:C1(=[C])[C][C]([C]([C][C][O])C1=O)[O];197.0764:C1(=[C])[C]2[C]([C]([C]C([C])(C1=O)[C]2[O])[O])[O];208.0599:C1(=[C])[C]2[C]([C]([C]C([C][C])(C1=O)[C]2[O])[O])[O];209.1205:C1(=[C])[C][C]([C]([C]([C][C][C]([C])[C])[O])C1=O)[O];223.1305:C1(=[C])[C][C]([C]([C]([C][C]C([C])([C])[C])[O])C1=O)[O];309.205:[C]1[C][C][C]2[C]([C][C]([C]3[C]2[C]([C]([C]([C]=[C])[C]3[O])[O])[O])[O])C1([C])[C];321.2108:[C]1[C][C]C2([C])[C]([C][C]([C]3[C]2[C]([C]([C]([C]=[C])[C]3[O])[O])[O])[O])C1([C])[C];322.2118:[C]1[C][C]C2([C])[C]([C][C]([C]3[C]2[C]([C]([C]([C]=[C])[C]3[O])[O])[O])[O])C1([C])[C];327.2227:[C]1[C][C]C([C][O])([C]([C][C][O])C1([C])[C])[C][C]([C]([C]([C]=[C])[C][O])[O])[O];336.1857:[C]1[C][C][C]2[C]([C][C](C34[C]2[C]([C]([C](C(=[C])C3=O)[C]4[O])[O])[O])[O])C1([C])[C];339.2202:[C]1[C][C]C2([C][O])[C]([C][C]([C]3[C]2[C]([C]([C]([C]=[C])[C]3[O])[O])[O])[O])C1([C])[C];340.2239:[C]1[C][C]C2([C][O])[C]([C][C]([C]3[C]2[C]([C]([C]([C]=[C])[C]3[O])[O])[O])[O])C1([C])[C];353.1952:[C]1[C][C]C2([C][O])[C]([C][C](C34[C]2[C]([C]([C](C(=[C])C3=O)[C]4[O])[O])[O])[O])[C]1[C];354.1964:[C]1[C][C]C2([C][O])[C]([C][C](C34[C]2[C]([C]([C]([C]C3=O)[C]4[O])[O])[O])[O])C1([C])[C] 366.20423868 CNP0206287 C20H30O6 57.0703:[C4H8]+H+;71.0844:[C5H10]+H+;83.0856:[C6H12-H]+;85.1005:[C6H12]+H+;95.018:[C5H4O2-H]+;95.0853:[C7H13-2H]+;97.1009:[C7H13]+;99.0446:[C5H7O2]+;109.101:[C8H12]+H+;124.0492:[C7H6O2+H]+H+;151.042:[C8H8O3-H]+;197.0764:[C10H10O4+2H]+H+;208.0599:[C11H12O4]+;209.1205:[C12H16O3]+H+;223.1305:[C13H18O3]+H+;309.205:[C18H26O4+2H]+H+;321.2108:[C19H28O4]+H+;322.2118:[C19H28O4+H]+H+;327.2227:[C18H30O5]+H+;336.1857:[C19H26O5+H]+H+;339.2202:[C19H30O5]+H+;340.2239:[C19H30O5+H]+H+;353.1952:[C19H27O6+H]+H+;354.1964:[C19H28O6+H]+H+ UHFFFAOYSA SDGKJIAMOVJJCS 452.3526949038812 57.0703_19.0;71.0844_11.2;83.0856_11.2;85.1005_17.5;95.018_22.2;95.0853_24.4;97.1009_10.5;99.0446_11.0;109.101_21.0;124.0492_9.7;151.042_14.9;197.0764_17.8;208.0599_11.7;209.1205_10.7;223.1305_12.2;309.205_9.7;321.2108_292.4;322.2118_65.8;327.2227_12.9;336.1857_41.4;339.2202_999.0;340.2239_175.4;353.1952_11.2;354.1964_177.9 24 71 1480 1480_CNP0206287 0.9309541120005582 0.8331983618610903 InChI=1S/C20H30O6/c1-9-15-10(22)6-12-18(2)5-4-13(23)19(3,8-21)11(18)7-14(24)20(12,16(9)25)17(15)26/h10-15,17,21-24,26H,1,4-8H2,2-3H3 712.0;1492.0;1392.0;696.0;1492.0;1492.0;1492.0;1592.0;1244.0;1244.0;1056.0;1156.0;1392.0;1392.0;448.0;1244.0;696.0;796.0;1408.0;448.0 2 57.0703:[C]([C])[C][C];83.0856:[C]([C])[C]([C])[C][C];95.018:[C](=[C])C([C][C][O])=O;99.0446:[C][C][C]([C][C][O])[O];124.0492:C(=[C])([C][C]([C][C])[O])[C]=O;139.0754:[C]1[C][C](C([C])([C][O])[C][C]1)[O];151.042:[C]1([C][C][C]2C([C][C]1[C]2[O])=O)[O];197.0764:C1(=[C])[C]2[C]([C][C]C([C][O])(C1=O)[C]2[O])[O];209.1205:C1(=[C])[C]([C][O])[C]([C]([C]([C])[C]([C])[C])C1=O)[O];223.1305:[C]([C])[C]([C])[C]([C])[C]1C(C(=[C])[C]([C][O])[C]1[O])=O;227.1291:[C]1([C][C]2[C]([C])[C][C][C](C2([C]=O)[C]([C]1)[O])[O])[O];309.205:[C]1[C][C]([C]([C])[C]2[C][C]([C]3[C]([C][C]([C]([C]=[C])[C]3[O])[O])C12[C])[O])[O];321.2108:[C]1[C][C](C([C])([C])[C]2[C][C]([C]3[C]([C][C]([C]([C]=[C])[C]3[O])[O])C12[C])[O])[O];322.2118:[C]1[C][C](C([C])([C])[C]2[C][C]([C]3[C]([C][C]([C]([C]=[C])[C]3[O])[O])C12[C])[O])[O];327.2227:[C]1[C][C](C([C])([C][O])[C]([C][C][O])C1([C])[C][C][C]([C]([C]=[C])[C][O])[O])[O];336.1857:[C]1[C][C]([C]([C])[C]2[C][C](C34[C]([C][C]([C](C(=[C])C3=O)[C]4[O])[O])C12[C])[O])[O];339.2202:[C]1[C][C](C([C])([C][O])[C]2[C][C]([C]3[C]([C][C]([C]([C]=[C])[C]3[O])[O])C12[C])[O])[O];340.2239:[C]1[C][C](C([C])([C][O])[C]2[C][C]([C]3[C]([C][C]([C]([C]=[C])[C]3[O])[O])C12[C])[O])[O];353.1952:[C]1[C][C](C([C])([C][O])[C]2[C][C](C34[C]([C][C]([C](C(=[C])C3=O)[C]4[O])[O])[C]12)[O])[O];354.1964:[C]1[C][C](C([C])([C][O])[C]2[C][C](C34[C]([C][C]([C]([C]C3=O)[C]4[O])[O])C12[C])[O])[O] 366.20423868 CNP0138086 C20H30O6 57.0703:[C4H7+H]+H+;83.0856:[C6H10]+H+;95.018:[C5H4O2-H]+;99.0446:[C5H9O2-2H]+;124.0492:[C7H8O2]+;139.0754:[C8H13O2-2H]+;151.042:[C8H8O3-H]+;197.0764:[C10H12O4]+H+;209.1205:[C12H15O3+H]+H+;223.1305:[C13H17O3+H]+H+;227.1291:[C12H16O4+2H]+H+;309.205:[C18H26O4+2H]+H+;321.2108:[C19H28O4]+H+;322.2118:[C19H28O4+H]+H+;327.2227:[C18H30O5]+H+;336.1857:[C19H26O5+H]+H+;339.2202:[C19H30O5]+H+;340.2239:[C19H30O5+H]+H+;353.1952:[C19H27O6+H]+H+;354.1964:[C19H28O6+H]+H+ UHFFFAOYSA INCMDIJYMIPCKW 449.3338482559484 57.0703_19.0;83.0856_11.2;95.018_22.2;99.0446_11.0;124.0492_9.7;139.0754_11.5;151.042_14.9;197.0764_17.8;209.1205_10.7;223.1305_12.2;227.1291_12.4;309.205_9.7;321.2108_292.4;322.2118_65.8;327.2227_12.9;336.1857_41.4;339.2202_999.0;340.2239_175.4;353.1952_11.2;354.1964_177.9 20 71 1480 1480_CNP0138086 0.9260708077886413 0.8327251326602969 InChI=1S/C20H30O6/c1-10(2)13-9-14(25-17(22)18(5)12(4)26-18)19(6,23)20(24)8-7-11(3)15(20)16(13)21/h10,12-14,23-24H,7-9H2,1-6H3 796.0;696.0;696.0;1056.0;1156.0;1044.0;708.0;796.0;1856.0;696.0;1044.0;360.0;1616.0;1056.0;1156.0;696.0;1308.0;908.0;796.0;696.0;796.0;1244.0;448.0 2 57.0703:[C]([C])([C])[C];71.0844:[C]([C])([C])[C][C];83.0856:[C]([C])([C])[C][C][C];85.1005:[C]([C])([C])[C][C][C];95.018:[C]([C])[C]([C][C]=O)[O];99.0446:[C]1([C])C([C])([C]=O)O1;124.0492:[C]1[C]C([C])=C([C]=O)[C]1[O];139.0754:[C]1[C]C([C])=[C]C1([C]([C])[O])[O];151.042:[C]1[C][C]=C([C]=O)C1([C]([C])[O])[O];197.0764:[C]1[C]C([C])=[C]C1(C([C])([C]O[C]=O)[O])[O];209.1205:[C]1[C]C([C])=C2C([C][C][C]C([C])(C12[O])[O])=O;223.1305:[C]1[C]C([C])=C(C([C][C]([C])[C])=O)C1([C]([C])[O])[O];227.1291:[C]([C])([C])[C]([C][C]OC(C1([C])[C]([C])O1)=O)[C]=O;243.1294:[C]([C])[C](C([C])([C]([C])OC(C1([C])[C]([C])O1)=O)[O])[O];309.205:[C]1[C]C([C])=C(C([C]([C][C]OC([C]([C])[C][C])=O)[C]([C])[C])=O)[C]1[O];321.2108:[C]1[C]C([C])=[C]C1([C]([C])[C]([C][C][C]([C])[C])OC(C2([C])[C]([C])O2)=O)[O];322.2118:[C]1[C]C([C])=[C]C1([C]([C])[C]([C][C][C]([C])[C])OC(C2([C])[C]([C])O2)=O)[O];327.2227:[C]([C][C][C])[C](C([C])([C]([C][C][C]([C])[C])OC(C1([C])[C]([C])O1)=O)[O])[O];336.1857:[C]1[C]C([C])=C2C([C]([C][C]([C]([C])C12[O])OC(C3([C])[C]([C])O3)=O)[C][C])=O;339.2202:[C]1[C]C([C])=[C]C1(C([C])([C]([C][C][C]([C])[C])OC(C2([C])[C]([C])O2)=O)[O])[O];340.2239:[C]1[C]C([C])=[C]C1(C([C])([C]([C][C][C]([C])[C])OC(C2([C])[C]([C])O2)=O)[O])[O];353.1952:[C]1[C]C([C])=C2C([C]([C][C](C([C])(C12[O])[O])OC(C3([C])[C]([C])O3)=O)[C][C])=O;354.1964:[C]([C])([C])[C]1[C][C](C([C])(C([C])(C(=[C][C])C1=O)[O])[O])OC(C2([C])[C]([C])O2)=O 366.20423868 CNP0225860 C20H30O6 57.0703:[C4H8]+H+;71.0844:[C5H10]+H+;83.0856:[C6H11]+;85.1005:[C6H11+H]+H+;95.018:[C5H5O2-2H]+;99.0446:[C5H7O2]+;124.0492:[C7H8O2]+;139.0754:[C8H12O2-H]+;151.042:[C8H9O3-2H]+;197.0764:[C10H13O4]+;209.1205:[C12H16O3]+H+;223.1305:[C13H20O3-H]+;227.1291:[C12H18O4]+H+;243.1294:[C12H19O5]+;309.205:[C18H26O4+2H]+H+;321.2108:[C19H28O4]+H+;322.2118:[C19H28O4+H]+H+;327.2227:[C18H30O5]+H+;336.1857:[C19H25O5+2H]+H+;339.2202:[C19H30O5]+H+;340.2239:[C19H30O5+H]+H+;353.1952:[C19H27O6+H]+H+;354.1964:[C19H28O6+H]+H+ UHFFFAOYSA IKMKRVIHSCZYGK 449.0786414437019 57.0703_19.0;71.0844_11.2;83.0856_11.2;85.1005_17.5;95.018_22.2;99.0446_11.0;124.0492_9.7;139.0754_11.5;151.042_14.9;197.0764_17.8;209.1205_10.7;223.1305_12.2;227.1291_12.4;243.1294_10.5;309.205_9.7;321.2108_292.4;322.2118_65.8;327.2227_12.9;336.1857_41.4;339.2202_999.0;340.2239_175.4;353.1952_11.2;354.1964_177.9 23 71 1480 1480_CNP0225860 0.9228070992765174 0.8291480617624831 InChI=1S/C20H30O6/c1-10-15-11(23)6-13-19(9-22)5-3-4-18(2,8-21)12(19)7-14(24)20(13,16(10)25)17(15)26/h11-15,17,21-24,26H,1,3-9H2,2H3 712.0;1244.0;1144.0;1056.0;1256.0;696.0;1492.0;1492.0;1592.0;1392.0;1244.0;1056.0;1156.0;1392.0;1392.0;448.0;1244.0;696.0;796.0;1408.0;448.0 2 57.0703:[C]([C])[C][C];71.0844:[C]([C][C])[C][C];83.0856:[C]([C][C])[C]([C])[C];85.1005:[C]([C][C])[C]([C])[C];95.018:[C](=[C])C([C][C][O])=O;99.0446:[C](=[C])[C]([C][O])[C][O];124.0492:C(=[C])([C][C]([C][C])[O])[C]=O;139.0754:[C]1[C][C][C]([C][O])[C][C]1[C][O];151.042:[C]1([C][C][C]2C([C][C]1[C]2[O])=O)[O];197.0764:C1(=[C])[C]2[C]([C][C]C([C][O])(C1=O)[C]2[O])[O];208.0599:C1(=[C])[C]2[C]([C][C]([C][C][O])[C](C1=O)[C]2[O])[O];243.1294:[C]1([C][C]2[C]([C][O])[C][C][C](C2([C]=O)[C]([C]1)[O])[O])[O];309.205:[C]1[C][C]C2([C][O])[C]([C][C]([C]3[C]2[C][C]([C]([C]=[C])[C]3[O])[O])[O])[C]1[C];321.2108:[C]1[C][C]C2([C][O])[C]([C][C]([C]3[C]2[C][C]([C]([C]=[C])[C]3[O])[O])[O])C1([C])[C];322.2118:[C]1[C][C]C2([C][O])[C]([C][C]([C]3[C]2[C][C]([C]([C]=[C])[C]3[O])[O])[O])C1([C])[C];327.2227:[C]1[C][C]C([C][O])([C]([C][C][O])C1([C])[C][O])[C][C][C]([C]([C]=[C])[C][O])[O];336.1857:[C]1[C][C]C2([C][O])[C]([C][C](C34[C]2[C][C]([C](C(=[C])C3=O)[C]4[O])[O])[O])[C]1[C];339.2202:[C]1[C][C]C2([C][O])[C]([C][C]([C]3[C]2[C][C]([C]([C]=[C])[C]3[O])[O])[O])C1([C])[C][O];340.2239:[C]1[C][C]C2([C][O])[C]([C][C]([C]3[C]2[C][C]([C]([C]=[C])[C]3[O])[O])[O])C1([C])[C][O];353.1952:[C]1[C][C]C2([C][O])[C]([C][C](C34[C]2[C][C]([C](C(=[C])C3=O)[C]4[O])[O])[O])[C]1[C][O];354.1964:[C]1[C][C]C2([C][O])[C]([C][C](C34[C]2[C][C]([C]([C]C3=O)[C]4[O])[O])[O])C1([C])[C][O] 366.20423868 CNP0149088 C20H30O6 57.0703:[C4H6+2H]+H+;71.0844:[C5H9+H]+H+;83.0856:[C6H10]+H+;85.1005:[C6H10+2H]+H+;95.018:[C5H4O2-H]+;99.0446:[C5H7O2]+;124.0492:[C7H8O2]+;139.0754:[C8H13O2-2H]+;151.042:[C8H8O3-H]+;197.0764:[C10H12O4]+H+;208.0599:[C11H13O4-H]+;243.1294:[C12H16O5+2H]+H+;309.205:[C18H26O4+2H]+H+;321.2108:[C19H28O4]+H+;322.2118:[C19H28O4+H]+H+;327.2227:[C18H30O5]+H+;336.1857:[C19H26O5+H]+H+;339.2202:[C19H30O5]+H+;340.2239:[C19H30O5+H]+H+;353.1952:[C19H27O6+H]+H+;354.1964:[C19H28O6+H]+H+ UHFFFAOYSA FANSVSJYEUVUGE 447.1495701617939 57.0703_19.0;71.0844_11.2;83.0856_11.2;85.1005_17.5;95.018_22.2;99.0446_11.0;124.0492_9.7;139.0754_11.5;151.042_14.9;197.0764_17.8;208.0599_11.7;243.1294_10.5;309.205_9.7;321.2108_292.4;322.2118_65.8;327.2227_12.9;336.1857_41.4;339.2202_999.0;340.2239_175.4;353.1952_11.2;354.1964_177.9 21 71 1480 1480_CNP0149088 0.9240736728598953 0.8266386543633565 InChI=1S/C20H30O6/c1-8-12-13(23)14(24)15-19(4)6-5-10(21)18(2,3)9(19)7-11(22)20(15,16(8)25)17(12)26/h9-15,17,21-24,26H,1,5-7H2,2-4H3 712.0;1256.0;1256.0;1056.0;1256.0;1256.0;1056.0;1392.0;1492.0;1492.0;1592.0;1392.0;1392.0;1056.0;1156.0;1392.0;1492.0;696.0;696.0;796.0;1492.0;448.0 2 57.0703:[C]([C])([C])[C];71.0844:[C]([C])[C]([C])[C];83.0856:[C][C][C][C]([C])[C];85.1005:[C][C][C][C]([C])[C];95.018:[C](=[C])C([C][C][O])=O;99.0446:[C](=[C])[C]([C][O])[C][O];124.0492:C1(=[C])[C][C]([C]([C])C1=O)[O];151.042:C1(=[C])[C][C]([C]([C][C][O])C1=O)[O];197.0764:C1(=[C])[C]2[C]([C]([C]C([C])(C1=O)[C]2[O])[O])[O];208.0599:C1(=[C])[C]2[C]([C]([C]C([C][C])(C1=O)[C]2[O])[O])[O];209.1205:C1(=[C])[C][C]([C]([C]([C][C][C]([C])[C])[O])C1=O)[O];223.1305:[C]1[C][C](C([C])([C])[C]([C][C]([C][C]=O)[O])[C]1[C])[O];243.1294:[C]1[C][C](C2([C]([C]([C]([C][C]2[O])[O])[O])[C]1[C])[C]=O)[O];309.205:[C]1[C][C](C([C])([C])[C]2[C][C]([C]([C]([C][O])C12[C])[C]([C][C]=[C])[O])[O])[O];321.2108:[C]1[C][C]C([C])([C])[C]2[C][C]([C]3[C]([C]([C]([C]([C]=[C])[C]3[O])[O])[O])C12[C])[O];322.2118:[C]1[C][C]C([C])([C])[C]2[C][C]([C]3[C]([C]([C]([C]([C]=[C])[C]3[O])[O])[O])C12[C])[O];327.2227:[C]1[C][C](C([C])([C])[C]([C][C][O])C1([C])[C][C]([C]([C]([C]=[C])[C][O])[O])[O])[O];336.1857:[C]([C])C1([C])[C]([C][C](C23[C]1[C]([C]([C](C(=[C])C2=O)[C]3[O])[O])[O])[O])[C]([C])[C];339.2202:[C]1[C][C](C([C])([C])[C]2[C][C]([C]3[C]([C]([C]([C]([C]=[C])[C]3[O])[O])[O])C12[C])[O])[O];340.2239:[C]1[C][C](C([C])([C])[C]2[C][C]([C]3[C]([C]([C]([C]([C]=[C])[C]3[O])[O])[O])C12[C])[O])[O];353.1952:[C]1[C][C]([C]([C])[C]2[C][C](C34[C]([C]([C]([C](C(=[C])C3=O)[C]4[O])[O])[O])C12[C])[O])[O];354.1964:[C]1[C][C](C([C])([C])[C]2[C][C](C34[C]([C]([C]([C]([C]C3=O)[C]4[O])[O])[O])C12[C])[O])[O] 366.20423868 CNP0260933 C20H30O6 57.0703:[C4H6+2H]+H+;71.0844:[C5H8+2H]+H+;83.0856:[C6H10]+H+;85.1005:[C6H10+2H]+H+;95.018:[C5H4O2-H]+;99.0446:[C5H7O2]+;124.0492:[C7H6O2+H]+H+;151.042:[C8H8O3-H]+;197.0764:[C10H10O4+2H]+H+;208.0599:[C11H12O4]+;209.1205:[C12H16O3]+H+;223.1305:[C13H20O3-H]+;243.1294:[C12H16O5+2H]+H+;309.205:[C18H28O4]+H+;321.2108:[C19H28O4]+H+;322.2118:[C19H28O4+H]+H+;327.2227:[C18H30O5]+H+;336.1857:[C19H28O5]+;339.2202:[C19H30O5]+H+;340.2239:[C19H30O5+H]+H+;353.1952:[C19H27O6+H]+H+;354.1964:[C19H28O6+H]+H+ UHFFFAOYSA LHHUTHDDJUCFLY 445.7962769544322 57.0703_19.0;71.0844_11.2;83.0856_11.2;85.1005_17.5;95.018_22.2;99.0446_11.0;124.0492_9.7;151.042_14.9;197.0764_17.8;208.0599_11.7;209.1205_10.7;223.1305_12.2;243.1294_10.5;309.205_9.7;321.2108_292.4;322.2118_65.8;327.2227_12.9;336.1857_41.4;339.2202_999.0;340.2239_175.4;353.1952_11.2;354.1964_177.9 22 71 1480 1480_CNP0260933 0.924959430586436 0.8256610126346856 InChI=1S/C21H26N4O2/c26-20-12-17-6-10-25(21(27)16-4-2-1-3-5-16)14-18(17)7-9-24(20)11-8-19-13-22-15-23-19/h1-5,13,15,17-18H,6-12,14H2,(H,22,23) 753.0;1549.0;1101.0;1506.0;1306.0;1506.0;1148.0;696.0;1363.0;1158.0;1263.0;653.0;1396.0;1496.0;1396.0;1363.0;1549.0;1396.0;753.0;1326.0;653.0;753.0;1539.0;653.0 2 57.0703:[C][C][C][C];58.0643:[C]([C])[N][C];71.0844:[C][C][C][C][C];83.0856:[C][C][C][C]([C])[C];85.1005:[C][C][C][C]([C])[C];91.0545:[c]1[c][c][c]c([c]1)[C];95.0853:[C][C][C]([C])[C][C][C];97.1009:[C][C][C]([C])[C][C][C];109.101:[C][C][C]([C])[C]([C][C])[C];139.0754:[C]([C]c1[c]n[c]n1)[N][C]=O;147.1144:[c]1[c][c][c]c([c]1)[C]N([C][C])[C];209.1205:[C]1[C][C]2[C]N([C][C][C]2[C]C(N1[C])=O)[C]=O;227.1291:[c]1[c][c][c]c([c]1)C(N2[C][C][C][C]([C][C][N])[C]2)=O;243.1294:[c]1[c][c][c]c([c]1)C(N2[C][C][C]([C][C]=O)[C]([C])[C]2)=O;309.205:[c]1[c][c][c]c([c]1)[C]N2[C][C][C][C]([C][C][N][C][C]c3[c]n[c]n3)[C]2;321.2108:[c]1[c][c][c]c([c]1)[C]N2[C][C][C]([C])[C]([C][C][N][C][C]c3[c]n[c]n3)[C]2;322.2118:[c]1[c][c][c]c([c]1)[C]N2[C][C][C]([C])[C]([C][C][N][C][C]c3[c]n[c]n3)[C]2;327.2227:[c]1[c][c][c]c([c]1)C(N([C])[C][C]([C][C][N][C][C]c2[c]n[c]n2)[C][C])=O;336.1857:[c]1[c][c][c]c([c]1)C(N2[C][C][C]([C][C][N][C][C]c3[c]n[c]n3)[C]([C])[C]2)=O;337.1857:[c]1[c][c][c]c([c]1)C(N2[C][C][C]3[C]C(N([C][C][C]3[C]2)[C][C][c][c][n])=O)=O;339.2202:[c]1[c][c][c]c([c]1)C(N2[C][C][C]([C])[C]([C][C][N][C][C]c3[c]n[c]n3)[C]2)=O;340.2239:[c]1[c][c][c]c([c]1)C(N2[C][C][C]([C])[C]([C][C][N][C][C]c3[c]n[c]n3)[C]2)=O;353.1952:[c]1[c][c][c]c([c]1)C(N2[C][C][C]([C]C([N][C][C]c3[c]n[c]n3)=O)[C]([C])[C]2)=O;354.1964:[c]1[c][c][c]c([c]1)C(N2[C][C][C]([C]C([N][C][C]c3[c]n[c]n3)=O)[C]([C])[C]2)=O 366.205576072 CNP0193827 C21H26N4O2 57.0703:[C4H6+2H]+H+;58.0643:[C3H6N+H]+H+;71.0844:[C5H8+2H]+H+;83.0856:[C6H10]+H+;85.1005:[C6H10+2H]+H+;91.0545:[C7H5+H]+H+;95.0853:[C7H12-H]+;97.1009:[C7H12]+H+;109.101:[C8H14-H]+;139.0754:[C6H7N3O+H]+H+;147.1144:[C10H11N+H]+H+;209.1205:[C11H16N2O2]+H+;227.1291:[C14H17N2O-2H]+;243.1294:[C15H17NO2]+;309.205:[C19H24N4]+H+;321.2108:[C20H26N4-H]+;322.2118:[C20H26N4]+;327.2227:[C19H24N4O+2H]+H+;336.1857:[C20H24N4O]+;337.1857:[C20H24N3O2-H]+;339.2202:[C20H26N4O]+H+;340.2239:[C20H26N4O+H]+H+;353.1952:[C20H24N4O2]+H+;354.1964:[C20H24N4O2+H]+H+ UHFFFAOYSA SAGREDGNLRXFAI 445.2690465369623 57.0703_19.0;58.0643_21.0;71.0844_11.2;83.0856_11.2;85.1005_17.5;91.0545_9.7;95.0853_24.4;97.1009_10.5;109.101_21.0;139.0754_11.5;147.1144_10.2;209.1205_10.7;227.1291_12.4;243.1294_10.5;309.205_9.7;321.2108_292.4;322.2118_65.8;327.2227_12.9;336.1857_41.4;337.1857_34.1;339.2202_999.0;340.2239_175.4;353.1952_11.2;354.1964_177.9 24 71 1480 1480_CNP0193827 0.9130203419961324 0.8237812408773657 InChI=1S/C20H30O6/c1-17(2)12-10(21)7-20-8-18(3,25)9(15(20)23)5-6-11(20)19(4,26)13(12)14(22)16(17)24/h9-11,15-16,21,23-26H,5-8H2,1-4H3 796.0;1256.0;796.0;1044.0;1056.0;1492.0;1044.0;796.0;696.0;1056.0;1156.0;696.0;1592.0;696.0;1044.0;696.0;796.0;1244.0;448.0 2 57.0703:[C]([C])([C])[C];95.018:[C]([C])([C]=[C][C]=O)[O];99.0446:[C]([C]=O)([C]([C])[C])[O];124.0492:[C]1=[C]C([C])([C])[C](C1=O)[O];139.0754:[C]1[C][C]2[C]([C]([C][C]2[O])[C]1)[O];151.042:[C]([C])(C1=[C]C([C]([C]1[C])[O])=O)[O];197.0764:C1([C][O])=C(C([C](C1([C])[C])[O])=O)[C]([C])[O];209.1205:[C]([C])[C]C([C])(C1=[C]C([C])([C])[C](C1=O)[O])[O];223.1305:[C]1[C][C]2[C](C([C][C])([C]C2([C])[O])[C]1[C]([C])[O])[O];227.1291:[C]1[C][C]2[C](C([C][C][O])([C][C]2[O])[C]1[C]([C])[O])[O];309.205:[C]1[C][C]2[C](C3([C][C](C(=[C]C([C])([C]13)[O])[C]([C])[C])[O])[C]C2([C])[O])[O];321.2108:[C]1[C][C]2[C](C3([C][C]C(=[C]C([C])([C]13)[O])C([C])([C])[C][O])[C]C2([C])[O])[O];322.2118:[C]1[C][C]2[C](C3([C][C]C(=[C]C([C])([C]13)[O])C([C])([C])[C][O])[C]C2([C])[O])[O];327.2227:[C]1([C]C2([C]C([C])([C][C]2[O])[O])[C]([C])C([C])([C]=C1C([C])([C])[C][O])[O])[O];336.1857:[C]1[C][C]2[C](C([C])([C]C2([C])[O])[C]1C([C])(C3=[C]C([C])([C])[C](C3=O)[O])[O])[O];339.2202:[C]1[C][C]2[C](C3([C][C](C(=[C]C([C])([C]13)[O])C([C])([C])[C][O])[O])[C]C2([C])[O])[O];340.2239:[C]1[C][C]2[C](C3([C][C](C(=[C]C([C])([C]13)[O])C([C])([C])[C][O])[O])[C]C2([C])[O])[O];353.1952:[C]1[C][C]2[C](C3([C][C](C4=C(C([C]([C]4[C])[O])=O)C([C])([C]13)[O])[O])[C]C2([C])[O])[O];354.1964:[C]1([C]C2([C]C([C])([C][C]2[O])[O])[C]([C])C([C])(C3=C1C([C])([C])[C](C3=O)[O])[O])[O] 366.20423868 CNP0424028 C20H30O6 57.0703:[C4H6+2H]+H+;95.018:[C5H4O2-H]+;99.0446:[C5H8O2-H]+;124.0492:[C7H8O2]+;139.0754:[C8H11O2]+;151.042:[C8H9O3-2H]+;197.0764:[C10H14O4-H]+;209.1205:[C12H17O3]+;223.1305:[C13H19O3]+;227.1291:[C12H19O4]+;309.205:[C18H28O4]+H+;321.2108:[C19H28O4]+H+;322.2118:[C19H28O4+H]+H+;327.2227:[C18H28O5+2H]+H+;336.1857:[C19H28O5]+;339.2202:[C19H30O5]+H+;340.2239:[C19H30O5+H]+H+;353.1952:[C19H27O6+H]+H+;354.1964:[C19H28O6+H]+H+ UHFFFAOYSA CMJLLGZLKCKAQS 444.25530825299256 57.0703_19.0;95.018_22.2;99.0446_11.0;124.0492_9.7;139.0754_11.5;151.042_14.9;197.0764_17.8;209.1205_10.7;223.1305_12.2;227.1291_12.4;309.205_9.7;321.2108_292.4;322.2118_65.8;327.2227_12.9;336.1857_41.4;339.2202_999.0;340.2239_175.4;353.1952_11.2;354.1964_177.9 19 71 1480 1480_CNP0424028 0.9174386066858722 0.8233707033174505 InChI=1S/C20H30O6/c1-7-12(2)17(22)25-16-8-9-19(5)11-14(21)13(18(3,4)26-24)10-15(19)20(16,6)23/h7,10,15-16,23-24H,8-9,11H2,1-6H3 796.0;448.0;1756.0;1392.0;1592.0;708.0;1856.0;796.0;1244.0;696.0;1656.0;1756.0;360.0;1042.0;842.0;942.0;842.0;694.0;796.0;696.0;796.0;448.0 2 57.0703:[C]([C])=[C][C];71.0844:[C]([C])[C]([C])[C];83.0856:[C]([C])C([C])([C])[C];85.1005:[C]([C])C([C])([C])[C];93.0697:[C]([C])C([C])([C])[C][C];95.018:C([C])(=[C])C(=O)O[C];95.0853:[C]([C])C([C])([C])[C][C];97.1009:[C]([C])C([C])([C])[C][C];99.0446:[C]([C])=C([C])C(=O)[O];124.0492:C(=[C])(C([C])=O)C([C])([C])[O];139.0754:[C]([C])=C([C])C(=O)O[C][C][C];209.1205:[C]1[C][C](C([C])([C]2[C]=[C]C([C]C12[C])=O)[O])[O];223.1305:[C]([C])=C([C])C(=O)O[C]1[C][C][C]([C])[C]C1([C])[O];227.1291:C1(=[C][C]([C]([C])[C]C1=O)[C]([C])[O])C([C])([C])O[O];309.205:[C]([C])=C([C])C(=O)O[C]1[C][C][C]([C])[C]([C]=[C]C([C])([C])[O])C1([C])[O];321.2108:[C]([C])=C([C])C(=O)O[C]1[C][C]C([C])([C])[C]([C]=[C]C([C])([C])[O])C1([C])[O];322.2118:[C]([C])=C([C])C(=O)O[C]1[C][C]C([C])([C])[C]([C]=[C]C([C])([C])[O])C1([C])[O];336.1857:[C]1[C][C](C([C])([C]2[C]=C(C([C]C12[C])=O)C([C])([C])[O])[O])OC(C([C])=[C])=O;339.2202:[C]([C])=C([C])C(=O)O[C]1[C][C]C([C])([C])[C]([C]=[C]C([C])([C])O[O])C1([C])[O];340.2239:[C]([C])=C([C])C(=O)O[C]1[C][C]C([C])([C])[C]([C]=[C]C([C])([C])O[O])C1([C])[O];353.1952:[C]1[C][C](C([C])([C]2[C]=C(C([C]C12[C])=O)C([C])([C])O[O])[O])OC(C([C])=[C])=O;354.1964:[C]([C])=C([C])C(=O)O[C]C([C])([C]1[C]=C(C([C]C1([C])[C])=O)C([C])([C])O[O])[O] 366.20423868 CNP0161122 C20H30O6 57.0703:[C4H7+H]+H+;71.0844:[C5H9+H]+H+;83.0856:[C6H10]+H+;85.1005:[C6H10+2H]+H+;93.0697:[C7H11-2H]+;95.018:[C5H5O2-2H]+;95.0853:[C7H11]+;97.1009:[C7H11+H]+H+;99.0446:[C5H7O2]+;124.0492:[C7H8O2]+;139.0754:[C8H12O2-H]+;209.1205:[C12H16O3]+H+;223.1305:[C13H20O3-H]+;227.1291:[C12H18O4]+H+;309.205:[C18H26O4+2H]+H+;321.2108:[C19H28O4]+H+;322.2118:[C19H28O4+H]+H+;336.1857:[C19H25O5+2H]+H+;339.2202:[C19H30O5]+H+;340.2239:[C19H30O5+H]+H+;353.1952:[C19H27O6+H]+H+;354.1964:[C19H28O6+H]+H+ UHFFFAOYSA NPRJCRQECPZJIM 444.0339102881212 57.0703_19.0;71.0844_11.2;83.0856_11.2;85.1005_17.5;93.0697_11.5;95.018_22.2;95.0853_24.4;97.1009_10.5;99.0446_11.0;124.0492_9.7;139.0754_11.5;209.1205_10.7;223.1305_12.2;227.1291_12.4;309.205_9.7;321.2108_292.4;322.2118_65.8;336.1857_41.4;339.2202_999.0;340.2239_175.4;353.1952_11.2;354.1964_177.9 22 71 1480 1480_CNP0161122 0.9164604375677228 0.8215779137100566 InChI=1S/C20H30O6/c1-3-4-7-10-15(21)13-14-17-16(19(24)26-20(17,2)25)11-8-5-6-9-12-18(22)23/h5,8,13-15,21,25H,3-4,6-7,9-12H2,1-2H3,(H,22,23) 348.0;348.0;708.0;908.0;1508.0;1308.0;1420.0;1072.0;972.0;712.0;708.0;1320.0;960.0;796.0;696.0;696.0;896.0;808.0;896.0;448.0;348.0;448.0;908.0;708.0;808.0;448.0 2 57.0703:[C]([C])[C][C];71.0844:[C]([C])[C][C][C];83.0856:[C]([C])[C][C][C][C];85.1005:[C]([C])[C][C][C][C];91.0545:[C]([C]=[C][C][C])[C][C];93.0697:[C]([C]=[C][C][C])[C][C];95.018:[C](=[C])[C][C]C(=O)[O];95.0853:[C]([C])[C][C][C][C][C];97.1009:[C]([C])[C][C][C][C][C];99.0446:[C]([C])[C][C]C(=O)[O];109.101:[C]([C])[C][C][C][C][C]=[C];124.0492:[C]([C]=[C][C][C]C(=O)[O])[C];139.0754:[C]([C]=[C][C][C])[C][C]C(=O)[O];151.042:[C](=[C])[C]C1=[C]C([C])([O])OC1=O;197.0764:[C]([C])[C]([C]=[C]C1=[C]C(=O)OC1([C])[O])[O];208.0599:[C](=[C])[C]C1=C([C]=[C][C][O])C([C])([O])OC1=O;209.1205:[C]([C]=[C][C]C1=C([C]=[C])C([C])([O])OC1=O)[C];223.1305:[C]([C])[C][C][C][C][C]=[C]C1=[C]C(=O)OC1([C])[O];227.1291:[C]([C])[C][C][C]([C]=[C]C1=[C]C(=O)OC1([C])[O])[O];309.205:[C]([C])[C][C][C][C]([C]=[C]C1=C([C][C]=[C][C][C])C(=O)OC1([C])[O])[O];321.2108:[C]([C])[C][C][C][C]([C]=[C]C1=C([C][C]=[C][C][C][C])C(=O)OC1([C])[O])[O];322.2118:[C]([C])[C][C][C][C]([C]=[C]C1=C([C][C]=[C][C][C][C])C(=O)OC1([C])[O])[O];336.1857:[C]([C])[C][C][C][C]=[C]C1=C([C][C]=[C][C][C][C]C(=O)[O])C(=O)OC1([C])[O];339.2202:[C]([C])[C][C][C][C]([C]=[C]C(=[C][C][C]=[C][C][C][C]C(=O)[O])C([C])([O])[O])[O];340.2239:[C]([C])[C][C][C][C]([C]=[C]C(=[C][C][C]=[C][C][C][C]C(=O)[O])C([C])([O])[O])[O];353.1952:[C]([C])[C][C][C]([C]=[C]C1=C([C][C]=[C][C][C][C]C(=O)[O])C(=O)OC1([C])[O])[O] 366.20423868 CNP0214150 C20H30O6 57.0703:[C4H9]+;71.0844:[C5H11]+;83.0856:[C6H10]+H+;85.1005:[C6H10+2H]+H+;91.0545:[C7H9-2H]+;93.0697:[C7H9]+;95.018:[C5H4O2-H]+;95.0853:[C7H12-H]+;97.1009:[C7H12]+H+;99.0446:[C5H8O2-H]+;109.101:[C8H13]+;124.0492:[C7H8O2]+;139.0754:[C8H11O2]+;151.042:[C8H8O3-H]+;197.0764:[C10H12O4]+H+;208.0599:[C11H12O4]+;209.1205:[C12H14O3+2H]+H+;223.1305:[C13H17O3+H]+H+;227.1291:[C12H16O4+2H]+H+;309.205:[C18H27O4+H]+H+;321.2108:[C19H28O4]+H+;322.2118:[C19H28O4+H]+H+;336.1857:[C19H25O5+2H]+H+;339.2202:[C19H30O5]+H+;340.2239:[C19H30O5+H]+H+;353.1952:[C19H27O6+H]+H+ UHFFFAOYSA RAQOIYLDXSAKSS 443.0670804306977 57.0703_19.0;71.0844_11.2;83.0856_11.2;85.1005_17.5;91.0545_9.7;93.0697_11.5;95.018_22.2;95.0853_24.4;97.1009_10.5;99.0446_11.0;109.101_21.0;124.0492_9.7;139.0754_11.5;151.042_14.9;197.0764_17.8;208.0599_11.7;209.1205_10.7;223.1305_12.2;227.1291_12.4;309.205_9.7;321.2108_292.4;322.2118_65.8;336.1857_41.4;339.2202_999.0;340.2239_175.4;353.1952_11.2 26 71 1480 1480_CNP0214150 0.9088653307398299 0.81638085166189 InChI=1S/C20H30O6/c1-9-5-11(21)15-10(2)8-25-20(4)14(23)6-13(22)19(3,24)7-12-16(9)17(15)18(20)26-12/h5,10,12-18,22-24H,6-8H2,1-4H3 796.0;1768.0;1504.0;1392.0;1392.0;1404.0;1404.0;1056.0;1420.0;1056.0;1156.0;1060.0;1404.0;696.0;1404.0;696.0;796.0;448.0 2 57.0703:[C]([C])([C])[C];99.0446:[C]([C][C][O])[C]([C])[O];124.0492:C([C])(=[C][C]=O)[C][C]([C])[O];139.0754:[C]([C])=[C]C([C][C]([C])[C][O])=O;197.0764:[C]1([C])[C]OC([C])([C][O])[C]([C][C]1[C]=O)[O];209.1205:[C]1([C])[C]O[C]([C])[C]2[C]([C]1[C]=O)[C][C]([C])O2;223.1305:C1([C])=[C]C([C]([C]([C])[C]O[C]([C])[C][O])[C][C]1)=O;227.1291:[C]1([C])[C]OC([C])([C]([C][C][O])[O])[C][C][C]1[C]=O;243.1294:[C]1([C])[C]OC([C])([C]([C][C][O])[O])[C]([C][C]1[C]=O)[O];309.205:[C]([C])[C]1[C]2[C]C([C])([C][C][C](C3([C])[C]([C]1[C][C]([C])[C]O3)O2)[O])[O];321.2108:C([C])(=[C])[C]1[C]2[C]C([C])([C][C][C](C3([C])[C]([C]1[C][C]([C])[C]O3)O2)[O])[O];322.2118:C([C])(=[C])[C]1[C]2[C]C([C])([C][C][C](C3([C])[C]([C]1[C][C]([C])[C]O3)O2)[O])[O];327.2227:[C]([C])[C]1[C]2[C]C([C])([C]([C][C](C3([C])[C]([C]1[C][C]([C])[C]O3)O2)[O])[O])[O];336.1857:C1([C])=[C]C([C]2[C]([C])[C]OC([C])([C]([C])[O])[C]3[C]2[C]1[C]([C][C]([C])[O])O3)=O;339.2202:C([C])(=[C])[C]1[C]2[C]C([C])([C]([C][C](C3([C])[C]([C]1[C][C]([C])[C]O3)O2)[O])[O])[O];340.2239:C([C])(=[C])[C]1[C]2[C]C([C])([C]([C][C](C3([C])[C]([C]1[C][C]([C])[C]O3)O2)[O])[O])[O];353.1952:[C]1=[C]C([C]2[C]([C])[C]OC3([C])[C]([C][C](C([C])([C][C]4[C]1[C]2[C]3O4)[O])[O])[O])=O;354.1964:C1([C])=[C]C([C]2[C]([C])[C]OC([C])([C]([C][C]([C]([C])[O])[O])[O])[C]3[C]2[C]1[C]O3)=O 366.20423868 CNP0342065 C20H30O6 57.0703:[C4H7+H]+H+;99.0446:[C5H7O2]+;124.0492:[C7H8O2]+;139.0754:[C8H11O2]+;197.0764:[C10H14O4-H]+;209.1205:[C12H16O3]+H+;223.1305:[C13H18O3]+H+;227.1291:[C12H18O4]+H+;243.1294:[C12H18O5]+H+;309.205:[C18H27O4+H]+H+;321.2108:[C19H28O4]+H+;322.2118:[C19H28O4+H]+H+;327.2227:[C18H29O5+H]+H+;336.1857:[C19H28O5]+;339.2202:[C19H30O5]+H+;340.2239:[C19H30O5+H]+H+;353.1952:[C19H27O6+H]+H+;354.1964:[C19H28O6+H]+H+ UHFFFAOYSA XIBRAFVSCLBFNY 440.26436741946287 57.0703_19.0;99.0446_11.0;124.0492_9.7;139.0754_11.5;197.0764_17.8;209.1205_10.7;223.1305_12.2;227.1291_12.4;243.1294_10.5;309.205_9.7;321.2108_292.4;322.2118_65.8;327.2227_12.9;336.1857_41.4;339.2202_999.0;340.2239_175.4;353.1952_11.2;354.1964_177.9 18 71 1480 1480_CNP0342065 0.9139815861616286 0.8156507284172531 InChI=1S/C20H30O6/c1-10-11-3-4-12-19(9-22)13(18(2,8-21)6-5-14(19)23)7-15(24)20(12,16(10)25)17(11)26/h11-15,17,21-24,26H,1,3-9H2,2H3 712.0;1244.0;1256.0;1492.0;1492.0;1492.0;1244.0;1244.0;1056.0;1156.0;1392.0;1392.0;448.0;1144.0;696.0;796.0;1492.0;448.0 2 57.0703:[C]([C])[C][C];71.0844:[C]([C])[C]([C])[C];95.018:[C](=[C])C([C][C][O])=O;99.0446:[C]([C][C][O])[C][C][O];124.0492:C1(=[C])[C]([C])[C]([C]C1=O)[O];139.0754:[C]1[C][C]([C]([C][O])[C][C]1[C])[O];151.042:C1(=[C])[C][C](C([C])([C][O])C1=O)[O];209.1205:C1(=[C])[C]([C])[C](C([C][C])([C]([C][C])[O])C1=O)[O];227.1291:[C]1[C][C]([C]([C][O])[C]([C][C]([C])[O])C1([C])[C][O])[O];309.205:[C]1[C][C]([C]=[C])[C]([C]2[C]1C3([C][O])[C]([C][C]2[O])[C]([C])[C][C][C]3[O])[O];321.2108:[C]1[C][C]([C]=[C])[C]([C]2[C]1C3([C][O])[C]([C][C]2[O])C([C])([C][C][C]3[O])[C])[O];322.2118:[C]1[C][C]([C]=[C])[C]([C]2[C]1C3([C][O])[C]([C][C]2[O])C([C])([C][C][C]3[O])[C])[O];327.2227:[C]([C][C]([C]=[C])[C][O])[C]C1([C][O])[C]([C][C][O])C([C])([C][C][C]1[O])[C][O];336.1857:[C]1[C][C]2C(=[C])C(C3([C]1C4([C][O])[C]([C][C]3[O])[C]([C])[C][C][C]4[O])[C]2[O])=O;339.2202:[C]1[C][C]([C]=[C])[C]([C]2[C]1C3([C][O])[C]([C][C]2[O])C([C])([C][C][C]3[O])[C][O])[O];340.2239:[C]1[C][C]([C]=[C])[C]([C]2[C]1C3([C][O])[C]([C][C]2[O])C([C])([C][C][C]3[O])[C][O])[O];353.1952:[C]1[C][C]2C(=[C])C(C3([C]1C4([C][O])[C]([C][C]3[O])[C]([C][C][C]4[O])[C][O])[C]2[O])=O;354.1964:[C]1[C][C]2[C]C(C3([C]1C4([C][O])[C]([C][C]3[O])C([C])([C][C][C]4[O])[C][O])[C]2[O])=O 366.20423868 CNP0329512 C20H30O6 57.0703:[C4H6+2H]+H+;71.0844:[C5H8+2H]+H+;95.018:[C5H4O2-H]+;99.0446:[C5H9O2-2H]+;124.0492:[C7H7O2]+H+;139.0754:[C8H12O2-H]+;151.042:[C8H8O3-H]+;209.1205:[C12H15O3+H]+H+;227.1291:[C12H20O4-H]+;309.205:[C18H26O4+2H]+H+;321.2108:[C19H28O4]+H+;322.2118:[C19H28O4+H]+H+;327.2227:[C18H30O5]+H+;336.1857:[C19H26O5+H]+H+;339.2202:[C19H30O5]+H+;340.2239:[C19H30O5+H]+H+;353.1952:[C19H27O6+H]+H+;354.1964:[C19H28O6+H]+H+ UHFFFAOYSA TWFHOUXMAZZNJD 439.8706207413237 57.0703_19.0;71.0844_11.2;95.018_22.2;99.0446_11.0;124.0492_9.7;139.0754_11.5;151.042_14.9;209.1205_10.7;227.1291_12.4;309.205_9.7;321.2108_292.4;322.2118_65.8;327.2227_12.9;336.1857_41.4;339.2202_999.0;340.2239_175.4;353.1952_11.2;354.1964_177.9 18 71 1480 1480_CNP0329512 0.9174183645586763 0.8094137010346406 InChI=1S/C20H30O6/c1-16(2)13(21)7-12-18(4,25)11-6-5-10-15(23)19(11,9-17(10,3)24)8-14(22)20(12,16)26/h10-12,15,23-26H,5-9H2,1-4H3 796.0;1639.0;1639.0;796.0;1056.0;1144.0;1392.0;1256.0;1056.0;1156.0;1592.0;1592.0;696.0;1044.0;696.0;796.0;1244.0;448.0 2 57.0703:[C]([C])([C])[C];71.0844:[C]([C])[C]([C])[C];99.0446:C([C])([C])([C]=O)[C][O];124.0492:[C]1([C]C([C])([C][C]1[C])[O])[O];139.0754:[C]1[C][C]2[C]([C]([C][C]2[O])[C]1)[O];151.042:[C]1[C]C([C]([C])C1(C([C])=O)[O])=O;197.0764:[C]1([C]C(C([C])([C])C1([C]=O)[O])=O)[C]([C])[O];223.1305:[C]1[C][C]2[C]C([C][C]=O)([C]C2([C])[O])[C]1[C]([C])[O];227.1291:[C]1[C][C]2[C](C([C][C]=O)([C][C]2[O])[C]1[C]([C])[O])[O];309.205:[C]1[C][C]2[C]C3([C]C(C([C]C([C])([C]13)[O])([C]([C])[C])[O])=O)[C]C2([C])[O];321.2108:[C]1[C][C]2[C]C3([C]C(C([C]([C])C([C])([C]13)[O])([C]([C])[C])[O])=O)[C]C2([C])[O];322.2118:[C]1[C][C]2[C]C3([C]C(C([C]([C])C([C])([C]13)[O])([C]([C])[C])[O])=O)[C]C2([C])[O];327.2227:[C]1([C])C([C])([C]([C])C(C([C]C21[C]C([C])([C][C]2[O])[O])=O)([C]([C])[C])[O])[O];336.1857:[C]1[C][C]C([C])([C][C]2[C]C(C3([C]([C]C(C3([C])[C])=O)C([C])([C]12)[O])[O])=O)[O];339.2202:[C]1[C][C]2[C](C3([C]C(C([C]([C])C([C])([C]13)[O])([C]([C])[C])[O])=O)[C]C2([C])[O])[O];340.2239:[C]1[C][C]2[C](C3([C]C(C([C]([C])C([C])([C]13)[O])([C]([C])[C])[O])=O)[C]C2([C])[O])[O];353.1952:[C]1[C][C]2[C](C3([C]C(C4([C]([C]C([C]4[C])=O)C([C])([C]13)[O])[O])=O)[C]C2([C])[O])[O];354.1964:[C]1([C])C([C])([C]2[C]C(C([C])([C])C2(C([C]C31[C]C([C])([C][C]3[O])[O])=O)[O])=O)[O] 366.20423868 CNP0147122 C20H30O6 57.0703:[C4H6+2H]+H+;71.0844:[C5H8+2H]+H+;99.0446:[C5H7O2]+;124.0492:[C7H10O2-2H]+;139.0754:[C8H11O2]+;151.042:[C8H9O3-2H]+;197.0764:[C10H14O4-H]+;223.1305:[C13H18O3]+H+;227.1291:[C12H17O4+H]+H+;309.205:[C18H26O4+2H]+H+;321.2108:[C19H28O4]+H+;322.2118:[C19H28O4+H]+H+;327.2227:[C18H28O5+2H]+H+;336.1857:[C19H28O5]+;339.2202:[C19H30O5]+H+;340.2239:[C19H30O5+H]+H+;353.1952:[C19H27O6+H]+H+;354.1964:[C19H28O6+H]+H+ UHFFFAOYSA ZUTOROLSTKASIN 436.5070669421453 57.0703_19.0;71.0844_11.2;99.0446_11.0;124.0492_9.7;139.0754_11.5;151.042_14.9;197.0764_17.8;223.1305_12.2;227.1291_12.4;309.205_9.7;321.2108_292.4;322.2118_65.8;327.2227_12.9;336.1857_41.4;339.2202_999.0;340.2239_175.4;353.1952_11.2;354.1964_177.9 18 71 1480 1480_CNP0147122 0.9069177020780913 0.8029957028080087 InChI=1S/C20H30O6/c1-11-20(6,26-11)16(22)25-15-7-8-18(4)10-13(21)12(17(2,3)23)9-14(18)19(15,5)24/h9,11,14-15,23-24H,7-8,10H2,1-6H3 796.0;1144.0;1756.0;1392.0;1592.0;1756.0;708.0;1856.0;796.0;1244.0;1144.0;1656.0;1756.0;360.0;1256.0;1056.0;1156.0;1492.0;908.0;1044.0;696.0;796.0;448.0 2 57.0703:[C]([C])([C])[C];71.0844:[C]([C])[C]([C])[C];83.0856:[C]([C])C([C])([C])[C];85.1005:[C]([C])C([C])([C])[C];93.0697:[C]([C])C([C])([C])[C][C];95.018:C(=[C])([C]=O)[C]([C])[O];95.0853:[C]([C])C([C])([C])[C][C];97.1009:[C]([C])C([C])([C])[C][C];99.0446:[C]1([C])C([C])([C]=O)O1;124.0492:C(=[C][C])([C]=O)C([C])([C])[O];139.0754:C(=[C][C])(C([C])=O)C([C])([C])[O];197.0764:[C]1([C])C([C])(C(=O)O[C]C([C])([C][C])[O])O1;209.1205:[C]1[C][C](C([C])([C]2[C]=[C]C([C]C12[C])=O)[O])[O];223.1305:C1(=[C][C](C([C])([C])[C]C1=O)[C]([C])[O])C([C])([C])[O];227.1291:[C]1[C][C](C([C])([C][C]1[C])[O])OC(C2([C])[C]O2)=O;309.205:[C]1[C][C](C([C])([C]([C]=[C][C]([C])[C])[C]1[C])[O])OC(C2([C])[C]([C])O2)=O;321.2108:[C]1[C][C](C([C])([C]([C]=[C][C]([C])[C])C1([C])[C])[O])OC(C2([C])[C]([C])O2)=O;322.2118:[C]1[C][C](C([C])([C]([C]=[C][C]([C])[C])C1([C])[C])[O])OC(C2([C])[C]([C])O2)=O;336.1857:[C]1[C][C](C([C])([C]2[C]=C(C([C]C12[C])=O)[C]([C])[C])[O])OC(C3([C])[C]O3)=O;339.2202:[C]1[C][C](C([C])([C]([C]=[C]C([C])([C])[O])C1([C])[C])[O])OC(C2([C])[C]([C])O2)=O;340.2239:[C]1[C][C](C([C])([C]([C]=[C]C([C])([C])[O])C1([C])[C])[O])OC(C2([C])[C]([C])O2)=O;353.1952:[C]1[C][C](C([C])([C]2[C]=C(C([C]C12[C])=O)C([C])([C])[O])[O])OC(C3([C])[C]O3)=O;354.1964:[C]1([C])C([C])(C(=O)O[C]C([C])([C]2[C]=C(C([C]C2([C])[C])=O)C([C])([C])[O])[O])O1 366.20423868 CNP0272928 C20H30O6 57.0703:[C4H7+H]+H+;71.0844:[C5H9+H]+H+;83.0856:[C6H10]+H+;85.1005:[C6H10+2H]+H+;93.0697:[C7H11-2H]+;95.018:[C5H5O2-2H]+;95.0853:[C7H11]+;97.1009:[C7H11+H]+H+;99.0446:[C5H7O2]+;124.0492:[C7H9O2-H]+;139.0754:[C8H11O2]+;197.0764:[C10H14O4-H]+;209.1205:[C12H16O3]+H+;223.1305:[C13H20O3-H]+;227.1291:[C12H17O4+H]+H+;309.205:[C18H26O4+2H]+H+;321.2108:[C19H28O4]+H+;322.2118:[C19H28O4+H]+H+;336.1857:[C19H25O5+2H]+H+;339.2202:[C19H30O5]+H+;340.2239:[C19H30O5+H]+H+;353.1952:[C19H27O6+H]+H+;354.1964:[C19H28O6+H]+H+ UHFFFAOYSA VECYAIQTJJYURG 433.0459177449352 57.0703_19.0;71.0844_11.2;83.0856_11.2;85.1005_17.5;93.0697_11.5;95.018_22.2;95.0853_24.4;97.1009_10.5;99.0446_11.0;124.0492_9.7;139.0754_11.5;197.0764_17.8;209.1205_10.7;223.1305_12.2;227.1291_12.4;309.205_9.7;321.2108_292.4;322.2118_65.8;336.1857_41.4;339.2202_999.0;340.2239_175.4;353.1952_11.2;354.1964_177.9 23 71 1480 1480_CNP0272928 0.9094919800464244 0.798589004666773 InChI=1S/C20H30O6/c1-11-19(6,25-11)15(22)24-14-7-8-17(4)10-13(21)20(16(2,3)26-20)9-12(17)18(14,5)23/h11-12,14,23H,7-10H2,1-6H3 796.0;1144.0;1492.0;1392.0;1592.0;1592.0;796.0;796.0;1244.0;1044.0;360.0;1256.0;1056.0;1156.0;1404.0;908.0;1044.0;696.0;796.0;448.0 2 57.0703:[C]([C])([C])[C];71.0844:[C]([C])[C]([C])[C];83.0856:[C]([C])C([C])([C])[C];85.1005:[C]([C])C([C])([C])[C];95.018:C([C])([C]1[C]([C])O1)=O;99.0446:[C]1([C])C([C])([C]=O)O1;124.0492:[C]1[C][C](C([C][C]1[C])=O)[O];139.0754:[C][C]C1(C([C])=O)C([C])([C])O1;197.0764:[C]1([C])C([C])(C(=O)O[C]C([C])([C][C])[O])O1;209.1205:[C]1([C]C2(C([C][C]1[C])=O)C([C])([C])O2)[C]([C])[O];223.1305:[C]1([C]C2(C([C]C1([C])[C])=O)C([C])([C])O2)[C]([C])[O];227.1291:[C][C][C](C([C])([C][C])[O])OC(C1([C])[C]([C])O1)=O;309.205:[C]1[C][C]([C]([C])[C]([C][C]2C([C])([C])O2)[C]1[C])OC(C3([C])[C]([C])O3)=O;321.2108:[C]1[C][C]([C]([C])[C]([C][C]2C([C])([C])O2)C1([C])[C])OC(C3([C])[C]([C])O3)=O;322.2118:[C]1[C][C]([C]([C])[C]([C][C]2C([C])([C])O2)C1([C])[C])OC(C3([C])[C]([C])O3)=O;336.1857:[C]1[C][C]([C]([C])[C]2[C]C3(C([C]C12[C])=O)C([C])([C])O3)OC(C4([C])[C]O4)=O;339.2202:[C]1[C][C](C([C])([C]([C][C]2C([C])([C])O2)C1([C])[C])[O])OC(C3([C])[C]([C])O3)=O;340.2239:[C]1[C][C](C([C])([C]([C][C]2C([C])([C])O2)C1([C])[C])[O])OC(C3([C])[C]([C])O3)=O;353.1952:[C]1[C][C](C([C])([C]2[C]C3(C([C]C12[C])=O)C([C])([C])O3)[O])OC(C4([C])[C]O4)=O;354.1964:[C]1([C])C([C])(C(=O)O[C]C([C])([C]2[C]C3(C([C]C2([C])[C])=O)C([C])([C])O3)[O])O1 366.20423868 CNP0111838 C20H30O6 57.0703:[C4H7+H]+H+;71.0844:[C5H9+H]+H+;83.0856:[C6H10]+H+;85.1005:[C6H10+2H]+H+;95.018:[C5H5O2-2H]+;99.0446:[C5H7O2]+;124.0492:[C7H8O2]+;139.0754:[C8H11O2]+;197.0764:[C10H15O4-2H]+;209.1205:[C12H18O3-H]+;223.1305:[C13H20O3-H]+;227.1291:[C12H19O4]+;309.205:[C18H26O4+2H]+H+;321.2108:[C19H28O4]+H+;322.2118:[C19H28O4+H]+H+;336.1857:[C19H25O5+2H]+H+;339.2202:[C19H30O5]+H+;340.2239:[C19H30O5+H]+H+;353.1952:[C19H27O6+H]+H+;354.1964:[C19H28O6+H]+H+ UHFFFAOYSA KMNGBPKXTNCURX 430.6694384759638 57.0703_19.0;71.0844_11.2;83.0856_11.2;85.1005_17.5;95.018_22.2;99.0446_11.0;124.0492_9.7;139.0754_11.5;197.0764_17.8;209.1205_10.7;223.1305_12.2;227.1291_12.4;309.205_9.7;321.2108_292.4;322.2118_65.8;336.1857_41.4;339.2202_999.0;340.2239_175.4;353.1952_11.2;354.1964_177.9 20 71 1480 1480_CNP0111838 0.9028092547053749 0.7985265130185317 InChI=1S/C20H30O6/c1-11-19(5,26-11)15(22)25-14-6-7-16(2)9-13(21)20(10-17(20,3)23)8-12(16)18(14,4)24/h11-12,14,23-24H,6-10H2,1-5H3 796.0;1144.0;1492.0;1392.0;1592.0;1592.0;796.0;796.0;1244.0;1044.0;360.0;1256.0;1056.0;1156.0;1492.0;908.0;1044.0;696.0;796.0;448.0 2 57.0703:[C]([C])([C])[C];71.0844:[C]([C])[C]([C])[C];83.0856:[C]([C])C([C])([C])[C];85.1005:[C]([C])C([C])([C])[C];95.018:[C]1([C]C1([C])[C]=O)[O];99.0446:[C]1([C])C([C])([C]=O)O1;124.0492:[C][C]C1([C]C1([C])[O])[C]=O;139.0754:[C][C]C1([C]C1([C])[O])C([C])=O;197.0764:[C]1([C])C([C])(C(=O)O[C]C([C])([C][C])[O])O1;209.1205:[C]1([C]C2([C]C2([C])[O])C([C][C]1[C])=O)[C]([C])[O];223.1305:[C]1([C]C2([C]C2([C])[O])C([C]C1([C])[C])=O)[C]([C])[O];227.1291:[C][C][C](C([C])([C][C])[O])OC(C1([C])[C]([C])O1)=O;309.205:[C]1[C][C](C([C])([C]([C][C]2[C][C]2[C])[C]1[C])[O])OC(C3([C])[C]([C])O3)=O;321.2108:[C]1[C][C](C([C])([C]([C][C]2[C][C]2[C])C1([C])[C])[O])OC(C3([C])[C]([C])O3)=O;322.2118:[C]1[C][C](C([C])([C]([C][C]2[C][C]2[C])C1([C])[C])[O])OC(C3([C])[C]([C])O3)=O;336.1857:[C]1[C][C](C([C])([C]2[C]C3([C][C]3[C])C([C]C12[C])=O)[O])OC(C4([C])[C]O4)=O;339.2202:[C]1[C][C](C([C])([C]([C][C]2[C]C2([C])[O])C1([C])[C])[O])OC(C3([C])[C]([C])O3)=O;340.2239:[C]1[C][C](C([C])([C]([C][C]2[C]C2([C])[O])C1([C])[C])[O])OC(C3([C])[C]([C])O3)=O;353.1952:[C]1[C][C](C([C])([C]2[C]C3([C]C3([C])[O])C([C]C12[C])=O)[O])OC(C4([C])[C]O4)=O;354.1964:[C]1([C])C([C])(C(=O)O[C]C([C])([C]2[C]C3([C]C3([C])[O])C([C]C2([C])[C])=O)[O])O1 366.20423868 CNP0241651 C20H30O6 57.0703:[C4H7+H]+H+;71.0844:[C5H9+H]+H+;83.0856:[C6H10]+H+;85.1005:[C6H10+2H]+H+;95.018:[C5H5O2-2H]+;99.0446:[C5H7O2]+;124.0492:[C7H9O2-H]+;139.0754:[C8H11O2]+;197.0764:[C10H15O4-2H]+;209.1205:[C12H18O3-H]+;223.1305:[C13H20O3-H]+;227.1291:[C12H19O4]+;309.205:[C18H26O4+2H]+H+;321.2108:[C19H28O4]+H+;322.2118:[C19H28O4+H]+H+;336.1857:[C19H25O5+2H]+H+;339.2202:[C19H30O5]+H+;340.2239:[C19H30O5+H]+H+;353.1952:[C19H27O6+H]+H+;354.1964:[C19H28O6+H]+H+ UHFFFAOYSA ZWUUTIVQKDYBSR 430.6357374822108 57.0703_19.0;71.0844_11.2;83.0856_11.2;85.1005_17.5;95.018_22.2;99.0446_11.0;124.0492_9.7;139.0754_11.5;197.0764_17.8;209.1205_10.7;223.1305_12.2;227.1291_12.4;309.205_9.7;321.2108_292.4;322.2118_65.8;336.1857_41.4;339.2202_999.0;340.2239_175.4;353.1952_11.2;354.1964_177.9 20 71 1480 1480_CNP0241651 0.9017453876912386 0.7301767642117155 InChI=1S/C20H30O6/c1-12-6-7-17(25-14(3)21)13(2)9-18-20(16(10-23-5)11-24-18)19(8-12)26-15(4)22/h8,16-20H,2,6-7,9-11H2,1,3-5H3 712.0;1060.0;1520.0;1156.0;1420.0;1244.0;1320.0;1520.0;696.0;1256.0;1156.0;1144.0;796.0;1044.0;1604.0;1044.0;1044.0;696.0;1604.0;460.0;1180.0;1280.0;1616.0;460.0;1532.0;1880.0;448.0 2 57.0703:[C][C][C][C];71.0844:[C]([C][C][C])[C];83.0856:[C]([C])[C]C(=[C])[C];93.0697:[C]([C][C][C])[C][C]=[C];95.018:[C]=[C][C]OC([C])=O;95.0853:[C]([C][C][C])[C][C]=[C];97.1009:[C]([C][C][C])[C][C]=[C];99.0446:[C](=[C])[C]OC([C])=O;105.0695:[C]([C]C([C])=[C])[C][C]=[C];109.101:[C]([C]C([C])=[C])[C][C]=[C];124.0492:[C][C][C]=[C][C]OC([C])=O;139.0754:[C]([C])[C](C(=[C])[C])OC([C])=O;197.0764:[C]([C][C]=[C][C]OC([C])=O)[C]OC([C])=O;208.0599:C(=[C])([C][C][C][C]OC([C])=O)[C]OC([C])=O;209.1205:[C][C]C([C])=[C][C]([C]1[C][C]O[C]1)OC([C])=O;223.1305:[C][C]C([C])=[C][C]([C]1[C][C]O[C]1[C])OC([C])=O;227.1291:[C]([C])=[C][C]([C]1[C]([C]O[C])[C]O[C]1)OC([C])=O;243.1294:C(=[C])([C][C]([C][C]OC([C])=O)[O])[C]([C])OC([C])=O;309.205:[C]1[C]C([C])=[C][C]([C]2[C]([C]O[C])[C]O[C]2[C]C(=[C])[C]1)OC([C])=O;321.2108:[C]1[C]C([C])=[C][C]([C]([C]([C])[C])[C][C]C(=[C])[C]1OC([C])=O)OC([C])=O;322.2118:[C]1[C]C([C])=[C][C]([C]([C]([C])[C])[C][C]C(=[C])[C]1OC([C])=O)OC([C])=O;327.2227:[C]([C]C([C])=[C][C]([C]([C]([C]O[C])[C])[C][C])OC([C])=O)[C]OC([C])=O;336.1857:[C]1[C]C([C])=[C][C]([C]2[C]([C])[C]O[C]2[C]C(=[C])[C]1OC([C])=O)OC([C])=O;339.2202:[C]1[C]C([C])=[C][C]([C]([C]([C]O[C])[C])[C][C][C][C]1OC([C])=O)OC([C])=O;340.2239:[C]([C][C][C])[C](C(=[C])[C][C][C]([C]([C]O[C])[C])[C]OC([C])=O)OC([C])=O;353.1952:[C]1[C][C]=[C][C]([C]2[C]([C]O[C])[C]O[C]2[C]C(=[C])[C]1OC([C])=O)OC([C])=O;354.1964:[C]1[C]C([C])=[C][C]([C]2[C]([C]O[C])[C]O[C]2[C][C][C]1OC([C])=O)OC([C])=O 366.20423868 CNP0248933 C20H30O6 57.0703:[C4H7+H]+H+;71.0844:[C5H8+2H]+H+;83.0856:[C6H9+H]+H+;93.0697:[C7H10-H]+;95.018:[C5H5O2-2H]+;95.0853:[C7H10]+H+;97.1009:[C7H10+2H]+H+;99.0446:[C5H6O2]+H+;105.0695:[C8H11-2H]+;109.101:[C8H11+H]+H+;124.0492:[C7H9O2-H]+;139.0754:[C8H12O2-H]+;197.0764:[C10H13O4]+;208.0599:[C11H14O4-2H]+;209.1205:[C12H17O3]+;223.1305:[C13H19O3]+;227.1291:[C12H18O4]+H+;243.1294:[C12H16O5+2H]+H+;309.205:[C18H27O4+H]+H+;321.2108:[C19H27O4+H]+H+;322.2118:[C19H27O4+2H]+H+;327.2227:[C18H28O5+2H]+H+;336.1857:[C19H26O5+H]+H+;339.2202:[C19H28O5+2H]+H+;340.2239:[C19H29O5+2H]+H+;353.1952:[C19H27O6+H]+H+;354.1964:[C19H28O6+H]+H+ UHFFFAOYSA NRGRJAKHRYZUBR 393.7755406017296 57.0703_19.0;71.0844_11.2;83.0856_11.2;93.0697_11.5;95.018_22.2;95.0853_24.4;97.1009_10.5;99.0446_11.0;105.0695_11.2;109.101_21.0;124.0492_9.7;139.0754_11.5;197.0764_17.8;208.0599_11.7;209.1205_10.7;223.1305_12.2;227.1291_12.4;243.1294_10.5;309.205_9.7;321.2108_292.4;322.2118_65.8;327.2227_12.9;336.1857_41.4;339.2202_999.0;340.2239_175.4;353.1952_11.2;354.1964_177.9 27 71 1480 1480_CNP0248933 0.8702102993241505 0.7290957930778731 InChI=1S/C20H30O6/c1-15(13-22)5-3-7-17(14-23)8-4-6-16(2)19(24)10-9-18(11-12-21)20(25)26/h5,8,11,21-23H,2-4,6-7,9-10,12-14H2,1H3,(H,25,26) 712.0;896.0;896.0;808.0;348.0;1424.0;1172.0;908.0;696.0;696.0;1160.0;348.0;448.0;448.0;696.0;1555.0;796.0;448.0 2 57.0703:[C]([C])[C]=[C];71.0844:[C]([C][C])=[C][C];83.0856:[C]([C][C])=C([C])[C];95.018:[C][C]=C([C])C(=O)[O];99.0446:[C][C]C(=[C])C(=O)[O];139.0754:[C]([C][C]=[C][C][O])C(=[C])[C]=O;151.042:[C]([C]C(=[C])C(=O)[O])C([C]=[C])=O;197.0764:[C]([C]C(=[C][C][O])C(=O)[O])C(C(=[C])[C])=O;208.0599:[C]([C][C])[C]C([C][C]C(=[C][C][O])C(=O)[O])=O;209.1205:[C]([C][C])C(=[C])C([C][C]C(=[C][C])C(=O)[O])=O;223.1305:[C]([C][C]C(=[C][C][C]C(=[C])[C]=O)[C][O])=[C][C][O];309.205:[C]([C][C]C(=[C][C][C][C]C([C][C][C]=[C][C][O])=O)[C][O])=C([C])[C][O];321.2108:[C]([C][C]C(=[C][C][C]C(=[C])C([C][C][C]=[C][C][O])=O)[C][O])=C([C])[C][O];322.2118:[C]([C][C]C(=[C][C][C]C(=[C])C([C][C][C]=[C][C][O])=O)[C][O])=C([C])[C][O];336.1857:[C]([C][C]C(=[C][C][C]C(=[C])C([C][C]C(=[C])C(=O)[O])=O)[C][O])=C([C])[C][O];339.2202:[C]([C][C]C(=[C][C][C][C][C][C][C]C(=[C][C][O])C(=O)[O])[C][O])=C([C])[C][O];353.1952:[C]([C][C]C(=[C][C][C]C(=[C])C([C][C]C(=[C][C][O])C(=O)[O])=O)[C][O])=[C][C][O];354.1964:[C]([C][C]C(=[C][C][C][C]C([C][C]C(=[C][C][O])C(=O)[O])=O)[C][O])=C([C])[C][O] 366.20423868 CNP0195864 C20H30O6 57.0703:[C4H6+2H]+H+;71.0844:[C5H8+2H]+H+;83.0856:[C6H9+H]+H+;95.018:[C5H5O2-2H]+;99.0446:[C5H6O2]+H+;139.0754:[C8H10O2]+H+;151.042:[C8H8O3-H]+;197.0764:[C10H13O4]+;208.0599:[C11H14O4-2H]+;209.1205:[C12H14O3+2H]+H+;223.1305:[C13H18O3]+H+;309.205:[C18H26O4+2H]+H+;321.2108:[C19H28O4]+H+;322.2118:[C19H28O4+H]+H+;336.1857:[C19H26O5+H]+H+;339.2202:[C19H28O5+2H]+H+;353.1952:[C19H27O6+H]+H+;354.1964:[C19H28O6+H]+H+ UHFFFAOYSA RORJYXWXUUANRA 393.19258587971353 57.0703_19.0;71.0844_11.2;83.0856_11.2;95.018_22.2;99.0446_11.0;139.0754_11.5;151.042_14.9;197.0764_17.8;208.0599_11.7;209.1205_10.7;223.1305_12.2;309.205_9.7;321.2108_292.4;322.2118_65.8;336.1857_41.4;339.2202_999.0;353.1952_11.2;354.1964_177.9 18 71 1480 1480_CNP0195864 0.8669774507181957 0.7272473151905892 InChI=1S/C20H30O6/c1-19-8-5-9-20(2,18(24)26-4)15(19)14(17(23)25-3)12-10-11(16(21)22)6-7-13(12)19/h11-15H,5-10H2,1-4H3,(H,21,22) 796.0;1144.0;1144.0;1244.0;1592.0;796.0;1592.0;1056.0;1256.0;1144.0;1492.0;1392.0;448.0;796.0;348.0;448.0;1044.0;1592.0;460.0;1044.0;1639.0;448.0 2 57.0703:[C]([C])[C][C];71.0844:[C][C][C][C][C];83.0856:[C]1[C][C][C][C][C]1;85.1005:[C]([C][C])[C]([C])[C];95.0853:[C]([C][C])[C]([C])[C][C];97.1009:[C]([C][C])[C]([C])[C][C];99.0446:[C]([C])([C])C(=O)O[C];109.101:[C]1[C][C][C]([C])[C][C]1[C];124.0492:[C]([C])([C][C])[C]C(=O)O[C];139.0754:[C]1[C][C]([C][C]([C]1)[C])C(=O)[O];197.0764:[C]1[C][C]([C][C]([C]1)[C]C(=O)O[C])C(=O)[O];208.0599:[C]([C][C]1[C][C]([C])[C][C]1C(=O)O[C])C(=O)[O];209.1205:[C]1[C][C]C([C])([C]([C][C]=O)[C]1[C])C(=O)O[C];223.1305:[C]1[C][C]([C][C]2[C]1C([C])([C])[C][C]2[C]=O)C(=O)[O];227.1291:[C]1[C][C]C([C])([C]([C]C(=O)O[C])[C]1)C(=O)O[C];309.205:[C]1[C][C]([C][C]2[C]1C3([C])[C][C][C]C([C])([C]3[C]2)C(=O)O[C])C(=O)[O];321.2108:[C]1[C][C][C][C]2[C]1C3([C])[C][C][C]C([C])([C]3[C]2C(=O)O[C])C(=O)O[C];322.2118:[C]1[C][C][C][C]2[C]1C3([C])[C][C][C]C([C])([C]3[C]2C(=O)O[C])C(=O)O[C];336.1857:[C]1[C][C]([C][C]2[C]1C3([C])[C][C][C]C([C])([C]3[C]2[C]=O)C(=O)O[C])C(=O)[O];339.2202:[C]1[C][C]C([C])([C]2[C]([C]([C][C][C][O])[C]([C])C12[C])C(=O)O[C])C(=O)O[C];353.1952:[C]1[C][C]([C][C]2[C]1[C]3[C][C][C]C([C])([C]3[C]2C(=O)O[C])C(=O)O[C])C(=O)[O];354.1964:[C]1[C][C]C([C])([C]2[C]([C]([C][C]C(=O)[O])[C]([C])C12[C])C(=O)O[C])C(=O)O[C] 366.20423868 CNP0220986 C20H30O6 57.0703:[C4H7+H]+H+;71.0844:[C5H9+H]+H+;83.0856:[C6H8+2H]+H+;85.1005:[C6H10+2H]+H+;95.0853:[C7H12-H]+;97.1009:[C7H12]+H+;99.0446:[C5H8O2-H]+;109.101:[C8H13]+;124.0492:[C7H10O2-2H]+;139.0754:[C8H11O2]+;197.0764:[C10H14O4-H]+;208.0599:[C11H14O4-2H]+;209.1205:[C12H16O3]+H+;223.1305:[C13H16O3+2H]+H+;227.1291:[C12H17O4+H]+H+;309.205:[C18H27O4+H]+H+;321.2108:[C19H28O4]+H+;322.2118:[C19H28O4+H]+H+;336.1857:[C19H26O5+H]+H+;339.2202:[C19H28O5+2H]+H+;353.1952:[C19H27O6+H]+H+;354.1964:[C19H28O6+H]+H+ UHFFFAOYSA JCCOBJRKWABIAX 392.19572400320425 57.0703_19.0;71.0844_11.2;83.0856_11.2;85.1005_17.5;95.0853_24.4;97.1009_10.5;99.0446_11.0;109.101_21.0;124.0492_9.7;139.0754_11.5;197.0764_17.8;208.0599_11.7;209.1205_10.7;223.1305_12.2;227.1291_12.4;309.205_9.7;321.2108_292.4;322.2118_65.8;336.1857_41.4;339.2202_999.0;353.1952_11.2;354.1964_177.9 22 71 1480 1480_CNP0220986 0.8627975118254128 0.7237141554400581 InChI=1S/C21H26N4O2/c1-23-11-15(10-22-23)14-7-8-17-19(9-14)27-20-13-25(16-5-3-4-6-16)12-18(20)24(2)21(17)26/h7-11,16,18,20H,3-6,12-13H2,1-2H3 753.0;696.0;1406.0;1687.0;405.0;1787.0;1549.0;1449.0;2550.0;808.0;1889.0;1101.0;1158.0;2046.0;1549.0;1889.0;1025.0;1989.0;610.0;1404.0;653.0;753.0;405.0 2 57.0703:[C]([C][C])[C];58.0643:[C]([C])[N][C];71.0844:[C]1[C][C][C][C]1;86.0959:[C]([C])[C]([C])[N][C];91.0545:[c][c]c([c])-c([c])[c];95.018:c([c])(c([c])[O])[C]=O;124.0492:c([c])(c([c])[O])C([N][C])=O;133.0324:[c]1[c]c([c]c(c1[C]=O)[O])-[c];139.0754:[C]1([C]N([C][C]1)[C])N([C])[C]=O;171.0342:[c]1[c]c([c]c(c1[C]=O)[O])-c([c][n])[c];185.0486:[c]1[c]c([c]c(c1[C]=O)[O])-c([c])[c]n[C];197.0764:[c]1[c]c([c]c([c]1)O[C][C])-c2[c]nn([C])[c]2;209.1205:[C]1[C][C][C]([C]1)N2[C][C]([C]([C]2)[O])N([C])[C]=O;227.1291:[C]1[C][C][C]([C]1)N2[C][C][C]([C]2)Oc3[c][c][c][c][c]3;243.1294:[c]1[c]c([c]c([c]1)O[C]2[C][N][C][C]2)-c3[c]nn([C])[c]3;309.205:[C]1[C][C][C]([C]1)N2[C][C]([C][C]2)N([C])C(c3[c][c]c([c][c]3)-c([c])[c])=O;327.2227:[C]([C])[C]([C])N1[C][C]([C]([C]1)Oc2[c]c([c][c][c]2)-c3[c]nn([C])[c]3)[N][C];336.1857:[C]1[C][C][C]([C]1)N2[C][C]([C][C]2)N([C])C(c3[c][c]c([c][c]3)-c4[c]nn[c]4)=O;337.1857:[C]1[C][C][C]([C]1)N2[C][C][C]([C]2)Oc3[c]c([c][c]c3[C]=O)-c4[c]nn([C])[c]4;339.2202:[C]1[C][C][C]([C]1)N2[C][C]([C]([C]2)Oc3[c]c([c][c][c]3)-c4[c]nn([C])[c]4)[N][C];340.2239:[C]1[C][C][C]([C]1)N2[C][C]([C]([C]2)Oc3[c]c([c][c][c]3)-c4[c]nn([C])[c]4)[N][C];353.1952:[C]1[C][C][C]([C]1)N2[C][C]3[C]([C]2)Oc4[c]c([c][c]c4C(N3[C])=O)-c5[c]nn[c]5;354.1964:[C]1[C][C][C]([C]1)[N][C][C]2[C]N([C])C(c3[c][c]c([c]c3O2)-c4[c]nn([C])[c]4)=O 366.205576072 CNP0016505 C21H26N4O2 57.0703:[C4H8]+H+;58.0643:[C3H6N+H]+H+;71.0844:[C5H9+H]+H+;86.0959:[C5H9N+2H]+H+;91.0545:[C7H5+H]+H+;95.018:[C5H2O2]+H+;124.0492:[C6H5NO2]+H+;133.0324:[C8H3O2+H]+H+;139.0754:[C7H10N2O]+H+;171.0342:[C10H5NO2]+;185.0486:[C11H8NO2-H]+;197.0764:[C12H10N2O-H]+;209.1205:[C11H18N2O2-H]+;227.1291:[C15H18NO-H]+;243.1294:[C14H14N3O+2H]+H+;309.205:[C20H23N2O+H]+H+;327.2227:[C19H24N4O+2H]+H+;336.1857:[C20H23N4O]+H+;337.1857:[C20H23N3O2]+;339.2202:[C20H26N4O]+H+;340.2239:[C20H26N4O+H]+H+;353.1952:[C20H23N4O2+H]+H+;354.1964:[C20H24N4O2+H]+H+ UHFFFAOYSA IZBGIYWRBDQWPH 390.2903334745155 57.0703_19.0;58.0643_21.0;71.0844_11.2;86.0959_31.7;91.0545_9.7;95.018_22.2;124.0492_9.7;133.0324_11.2;139.0754_11.5;171.0342_11.9;185.0486_10.0;197.0764_17.8;209.1205_10.7;227.1291_12.4;243.1294_10.5;309.205_9.7;327.2227_12.9;336.1857_41.4;337.1857_34.1;339.2202_999.0;340.2239_175.4;353.1952_11.2;354.1964_177.9 23 71 1480 1480_CNP0016505 0.8793027383344704 0.7106794993311644 InChI=1S/C20H30O6/c1-3-5-6-12-24-19-18(23)17(22)16(13-21)26-20(19)25-15-10-8-14(7-4-2)9-11-15/h4,8-11,16-23H,2-3,5-7,12-13H2,1H3 712.0;348.0;360.0;708.0;908.0;2032.0;1244.0;1072.0;1256.0;1256.0;2132.0;2120.0;1784.0;1268.0;1144.0;1144.0;1932.0;908.0;1920.0;1572.0;1168.0;1268.0;2144.0;448.0;1532.0;2144.0;448.0 2 57.0703:[C]([C])[C][C];71.0844:[C]([C])[C][C][C];91.0545:[c]1[c]c([C])[c][c][c]1;93.0697:[c]1[c]c([C])[c][c][c]1;95.018:[c]([c])c([c])O[C][O];99.0446:[C]([C])[C]O[C][C][O];105.0695:[C]([C])c1[c][c][c][c][c]1;124.0492:[c]1[c][c][c][c]c1O[C][O];133.0324:[c]1[c]c([C])[c][c]c1O[C][O];139.0754:[C](=[C])[C][c][c][c][c]O[C][O];151.042:[c]([c])c([c][c])O[C]O[C][C][O];185.0486:[c]([c])O[C]1[C][C]([C]([C]([C][O])O1)[O])[O];189.044:[C](=[C])[C]c1[c][c]c([c][c]1)O[C]([C][O])[O];197.0764:[c]1[c][c][c][c]c1O[C]O[C]([C][O])[C][O];208.0599:[c]1[c]c([C])[c][c]c1O[C]O[C]([C][O])[C][O];209.1205:[C]([C])[C][C][C]O[C][C](Oc([c][c])[c][c])[O];223.1305:[C]([C])[C]O[C]1[C]([C]([C]([C][O])O[C]1[O])[O])[O];227.1291:[C]([C])[C][C][C]O[C][C](Oc([c])[c])O[C][C][O];243.1294:[C]([C])[C][C][C]O[C]1[C]([C]([C]O[C]1O[c][c])[O])[O];321.2108:[C]([C])[C][C][C]O[C]([C]([C]([C])[O])[O])[C]Oc1[c][c]c([C][C]=[C])[c][c]1;322.2118:[C]([C])[C][C][C]O[C]([C]([C]([C])[O])[O])[C]Oc1[c][c]c([C][C]=[C])[c][c]1;327.2227:[C]([C])[C][C][C]O[C]([C]([C]([C][C][O])[O])[O])[C]O[c][c][c][c][C][C]=[C];336.1857:[C]([C])[C][C][C]O[C]1[C]([C]([C]O[C]1Oc2[c][c]c([C][C]=[C])[c][c]2)[O])[O];339.2202:[C]([C])[C][C][C]O[C]([C]([C]([C][C][O])[O])[O])[C]Oc1[c][c]c([C][C])[c][c]1;340.2239:[C]([C])[C][C][C]O[C]([C]([C]([C][C][O])[O])[O])[C]Oc([c])[c][c][c][C][C]=[C];353.1952:[C](=[C])[C]c1[c][c]c([c][c]1)O[C]2[C]([C]([C]([C]([C][O])O2)[O])[O])O[C][C][C][C];354.1964:[C]([C])[C][C][C]O[C]1[C]([C]([C]([C][O])O[C]1Oc2[c][c]c([C][C])[c][c]2)[O])[O] 366.20423868 CNP0099893 C20H30O6 57.0703:[C4H9]+;71.0844:[C5H11]+;91.0545:[C7H6]+H+;93.0697:[C7H6+2H]+H+;95.018:[C5H4O2-H]+;99.0446:[C5H9O2-2H]+;105.0695:[C8H7+H]+H+;124.0492:[C7H5O2+2H]+H+;133.0324:[C8H7O2-2H]+;139.0754:[C8H8O2+2H]+H+;151.042:[C8H9O3-2H]+;185.0486:[C8H11O5-2H]+;189.044:[C11H11O3-2H]+;197.0764:[C10H11O4+H]+H+;208.0599:[C11H13O4-H]+;209.1205:[C12H17O3]+;223.1305:[C9H16O6+2H]+H+;227.1291:[C12H19O4]+;243.1294:[C12H18O5]+H+;321.2108:[C19H27O4+H]+H+;322.2118:[C19H27O4+2H]+H+;327.2227:[C18H28O5+2H]+H+;336.1857:[C19H26O5+H]+H+;339.2202:[C19H28O5+2H]+H+;340.2239:[C19H29O5+2H]+H+;353.1952:[C19H27O6+H]+H+;354.1964:[C19H28O6+H]+H+ UHFFFAOYSA VSPRVWDBEBUJTK 383.2609003188624 57.0703_19.0;71.0844_11.2;91.0545_9.7;93.0697_11.5;95.018_22.2;99.0446_11.0;105.0695_11.2;124.0492_9.7;133.0324_11.2;139.0754_11.5;151.042_14.9;185.0486_10.0;189.044_14.1;197.0764_17.8;208.0599_11.7;209.1205_10.7;223.1305_12.2;227.1291_12.4;243.1294_10.5;321.2108_292.4;322.2118_65.8;327.2227_12.9;336.1857_41.4;339.2202_999.0;340.2239_175.4;353.1952_11.2;354.1964_177.9 27 71 1480 1480_CNP0099893 0.9011778071958004 0.7102245993347428 InChI=1S/C20H30O6/c1-12(17(23)25-6)8-7-10-18(3,24)11-9-14-13(2)15(21)19(4)20(5,26-19)16(14)22/h12,24H,7-11H2,1-6H3 696.0;696.0;1508.0;1044.0;1044.0;1044.0;1308.0;448.0;696.0;1056.0;1156.0;1044.0;460.0;908.0;696.0;796.0;696.0;448.0 2 57.0703:[C]([C])[C][C];71.0844:[C]([C][C])[C][C];95.018:C([C])(=[C][C]=O)[C]=O;99.0446:C1([C])([C]=O)[C]([C])O1;124.0492:[C][C]C(=C([C])[C]=O)[C]=O;139.0754:[C]([C][C][C]([C])[O])[C]([C])[C]=O;151.042:[C]1=[C]C(C2([C])C([C])(C1=O)O2)=O;208.0599:[C]([C][C]C(C1([C])C([C])([C]=O)O1)=O)[C]([C])[O];209.1205:[C][C][C]C([C])([C][C]C(=C([C])[C]=O)[C]=O)[O];223.1305:[C]([C]C(=[C][C])C(C1([C])[C]([C])O1)=O)C([C])([C])[O];227.1291:[C]([C][C]C([C])([C][C][C][C]=O)[O])[C]C(=O)O[C];309.205:[C]([C][C]C([C])([C][C]C1=C([C])C(C2([C])C([C])(C1=O)O2)=O)[O])[C][C];321.2108:[C]([C][C][C]([C])[C][C]C(=[C][C])C(C1([C])[C]([C])O1)=O)[C]([C])C(=O)O[C];322.2118:[C]([C][C][C]([C])[C][C]C(=[C][C])C(C1([C])[C]([C])O1)=O)[C]([C])C(=O)O[C];336.1857:[C]([C][C]C([C])([C][C]C1=C([C])C(C2([C])C([C])(C1=O)O2)=O)[O])[C]([C])[C]=O;339.2202:[C]([C][C]C([C])([C][C]C(=[C][C])C(C1([C])[C]([C])O1)=O)[O])[C]([C])C(=O)O[C];340.2239:[C]([C][C]C([C])([C][C]C(=[C][C])C(C1([C])[C]([C])O1)=O)[O])[C]([C])C(=O)O[C];353.1952:[C]([C][C]C([C])([C][C]C1=C([C])C(C2([C])C([C])(C1=O)O2)=O)[O])[C]C(=O)O[C] 366.20423868 CNP0430115 C20H30O6 57.0703:[C4H8]+H+;71.0844:[C5H10]+H+;95.018:[C5H3O2]+;99.0446:[C5H6O2]+H+;124.0492:[C7H7O2]+H+;139.0754:[C8H13O2-2H]+;151.042:[C8H6O3]+H+;208.0599:[C11H14O4-2H]+;209.1205:[C12H17O3]+;223.1305:[C13H19O3]+;227.1291:[C12H18O4]+H+;309.205:[C18H27O4+H]+H+;321.2108:[C19H28O4]+H+;322.2118:[C19H28O4+H]+H+;336.1857:[C19H26O5+H]+H+;339.2202:[C19H30O5]+H+;340.2239:[C19H30O5+H]+H+;353.1952:[C19H27O6+H]+H+ UHFFFAOYSA IWACMNHYSJTXMY 383.0155782259251 57.0703_19.0;71.0844_11.2;95.018_22.2;99.0446_11.0;124.0492_9.7;139.0754_11.5;151.042_14.9;208.0599_11.7;209.1205_10.7;223.1305_12.2;227.1291_12.4;309.205_9.7;321.2108_292.4;322.2118_65.8;336.1857_41.4;339.2202_999.0;340.2239_175.4;353.1952_11.2 18 71 1480 1480_CNP0430115 0.8575758734989414 0.7086283333415336 InChI=1S/C20H30O6/c1-18-6-5-13(22)19(2,17(25)26)15(18)14(16(23)24)20-7-10(3-4-12(18)20)11(8-20)9-21/h10-15,21-22H,3-9H2,1-2H3,(H,23,24)(H,25,26) 796.0;1492.0;1392.0;1256.0;1392.0;1492.0;1144.0;1392.0;1392.0;1492.0;696.0;1056.0;348.0;448.0;1244.0;1144.0;448.0;1639.0;448.0 2 57.0703:[C]([C])[C][C];83.0856:[C]([C])[C]([C])[C][C];93.0697:[C]1[C][C][C][C]([C])[C]1;95.0853:[C]1[C][C][C][C]([C])[C]1;97.1009:[C]([C])[C][C]([C])[C][C];99.0446:[C]([C])[C]([C])C(=O)[O];105.0695:[C]1[C][C]2[C][C]([C][C]2)[C]1;109.101:[C]1[C][C]2[C][C]([C][C]2)[C]1;208.0599:[C]1[C][C]C([C])([C]([C]C(=O)[O])[C]1[C])C(=O)[O];209.1205:[C]1([C])[C]C([C][C]1[C][O])([C][C])[C]([C])C(=O)[O];223.1305:[C]1[C][C]2[C]C3([C][C]2[C][O])[C]1[C][C][C]3C(=O)[O];243.1294:[C]1[C][C](C([C])([C]([C]C(=O)[O])C1([C])[C])C(=O)[O])[O];309.205:[C]1[C][C]2[C][C]([C][C]2[C][O])[C]1C3([C])[C][C][C](C([C])([C]3)C(=O)[O])[O];321.2108:[C]1[C][C]2[C]C3([C][C]2[C][O])[C]1C4([C])[C][C][C](C([C])([C]4[C]3)C(=O)[O])[O];322.2118:[C]1[C][C]2[C]C3([C][C]2[C][O])[C]1C4([C])[C][C][C](C([C])([C]4[C]3)C(=O)[O])[O];336.1857:[C]1[C][C]2[C]C3([C][C]2)[C]1C4([C])[C][C][C](C([C])([C]4[C]3C(=O)[O])C(=O)[O])[O];339.2202:[C]1[C][C](C([C])([C]2[C]([C][O])C3([C][C][C]([C]3)[C][O])[C]([C])C12[C])C(=O)[O])[O];353.1952:[C]1[C][C]2[C]C3([C][C]2[C][O])[C]1[C]4[C][C][C](C([C])([C]4[C]3C(=O)[O])C(=O)[O])[O];354.1964:[C]1[C][C](C([C])([C]2[C](C(=O)[O])C3([C][C][C]([C]3)[C][O])[C]([C])C12[C])C(=O)[O])[O] 366.20423868 CNP0426762 C20H30O6 57.0703:[C4H7+H]+H+;83.0856:[C6H10]+H+;93.0697:[C7H10-H]+;95.0853:[C7H10]+H+;97.1009:[C7H12]+H+;99.0446:[C5H6O2]+H+;105.0695:[C8H11-2H]+;109.101:[C8H11+H]+H+;208.0599:[C11H14O4-2H]+;209.1205:[C12H17O3]+;223.1305:[C13H17O3+H]+H+;243.1294:[C12H17O5+H]+H+;309.205:[C18H28O4]+H+;321.2108:[C19H28O4]+H+;322.2118:[C19H28O4+H]+H+;336.1857:[C19H26O5+H]+H+;339.2202:[C19H28O5+2H]+H+;353.1952:[C19H27O6+H]+H+;354.1964:[C19H28O6+H]+H+ UHFFFAOYSA YZDQGRUATRTIAO 382.15473118829215 57.0703_19.0;83.0856_11.2;93.0697_11.5;95.0853_24.4;97.1009_10.5;99.0446_11.0;105.0695_11.2;109.101_21.0;208.0599_11.7;209.1205_10.7;223.1305_12.2;243.1294_10.5;309.205_9.7;321.2108_292.4;322.2118_65.8;336.1857_41.4;339.2202_999.0;353.1952_11.2;354.1964_177.9 19 71 1480 1480_CNP0426762 0.8573188074987964 0.7003832383745752 InChI=1S/C20H30O6/c1-17-6-5-14(21)18(2,15(22)23)13(17)4-3-11-9-12-10-19(11,17)7-8-20(12,26)16(24)25/h11-14,21,26H,3-10H2,1-2H3,(H,22,23)(H,24,25) 796.0;1492.0;1392.0;1392.0;1392.0;1492.0;1044.0;1392.0;1392.0;1592.0;1056.0;1244.0;348.0;448.0;1392.0;696.0;1492.0;1639.0;1492.0;1392.0;448.0 2 57.0703:[C][C][C][C];83.0856:[C][C][C][C][C][C];93.0697:[C][C][C]1[C][C][C][C]1;95.0853:[C][C][C]1[C][C][C][C]1;97.1009:[C][C][C]1[C][C][C][C]1;99.0446:[C]([C])[C]([C])C(=O)[O];109.101:[C][C][C]1[C][C][C][C]1[C];139.0754:[C]([C][C][C])[C][C]([C])C(=O)[O];147.1144:[C]1[C][C]2[C][C][C][C]2C([C])([C])[C]1;149.1314:[C]1[C][C]2[C][C][C][C]2C([C])([C])[C]1;177.1518:[C]1[C][C]2[C][C][C]C2([C][C])C([C])([C])[C]1;209.1205:[C]1([C])[C][C]([C]C1([C])[C][C])C([C])(C(=O)[O])[O];223.1305:[C]1[C]C2([C][C]([C][C]2[C])C1(C(=O)[O])[O])[C]([C])[C];227.1291:[C]([C][C][O])[C]([C])[C]1[C][C]C([C][C]1)(C(=O)[O])[O];309.205:[C]1[C][C]([C]([C])[C]([C])C1([C])C23[C][C]C([C]([C][C]2)[C]3)(C(=O)[O])[O])[O];321.2108:[C]1[C][C]2[C][C]3[C]C2([C][C]C3(C(=O)[O])[O])C4([C])[C][C][C]([C]([C])[C]14)[O];322.2118:[C]1[C][C]2[C][C]3[C]C2([C][C]C3(C(=O)[O])[O])C4([C])[C][C][C]([C]([C])[C]14)[O];336.1857:[C]1[C][C]2[C][C]3[C]C2([C][C]C3(C(=O)[O])[O])C([C])([C][C])[C]1[C]([C])C(=O)[O];339.2202:[C]1[C][C](C([C])([C]([C])C1([C])C23[C][C]C([C]([C][C]2)[C]3)(C(=O)[O])[O])[C][O])[O];353.1952:[C]1[C][C]2[C][C]3[C]C2([C][C]C3(C(=O)[O])[O])[C]4[C][C][C](C([C])([C]14)C(=O)[O])[O];354.1964:[C]1[C][C](C([C])([C]([C])C1([C])C23[C][C]C([C]([C][C]2)[C]3)(C(=O)[O])[O])C(=O)[O])[O] 366.20423868 CNP0071415 C20H30O6 57.0703:[C4H7+H]+H+;83.0856:[C6H10]+H+;93.0697:[C7H10-H]+;95.0853:[C7H10]+H+;97.1009:[C7H10+2H]+H+;99.0446:[C5H6O2]+H+;109.101:[C8H12]+H+;139.0754:[C8H12O2-H]+;147.1144:[C11H16-H]+;149.1314:[C11H16]+H+;177.1518:[C13H20]+H+;209.1205:[C12H17O3]+;223.1305:[C13H19O3]+;227.1291:[C12H18O4]+H+;309.205:[C18H26O4+2H]+H+;321.2108:[C19H28O4]+H+;322.2118:[C19H28O4+H]+H+;336.1857:[C19H28O5]+;339.2202:[C19H28O5+2H]+H+;353.1952:[C19H27O6+H]+H+;354.1964:[C19H28O6+H]+H+ UHFFFAOYSA LYFNKMIDRMKGMD 377.7082507097853 57.0703_19.0;83.0856_11.2;93.0697_11.5;95.0853_24.4;97.1009_10.5;99.0446_11.0;109.101_21.0;139.0754_11.5;147.1144_10.2;149.1314_18.0;177.1518_9.7;209.1205_10.7;223.1305_12.2;227.1291_12.4;309.205_9.7;321.2108_292.4;322.2118_65.8;336.1857_41.4;339.2202_999.0;353.1952_11.2;354.1964_177.9 21 71 1480 1480_CNP0071415 0.8511404424231604 0.695385252863886 InChI=1S/C20H30O6/c1-11(2)5-16(23)25-14-8-19(9-21)15(6-12(14)3)26-17-13(22)7-18(19,4)20(17)10-24-20/h6,11,13-15,17,21-22H,5,7-10H2,1-4H3 796.0;348.0;1203.0;796.0;1508.0;1056.0;808.0;1244.0;1060.0;1156.0;1044.0;1256.0;1168.0;1268.0;1068.0;448.0;1044.0;1504.0;1880.0;448.0 2 57.0703:[C]([C])([C])[C];71.0844:[C]([C])([C])[C][C];95.018:C([C])(=[C])[C]O[C]=O;99.0446:[C]([C])[C]C(=O)O[C];124.0492:[C]1[C][C]([C])C2([C]O2)[C]1[O];139.0754:[C]([C])[C]C(=O)O[C]C([C])=[C];197.0764:[C]1([C]C2([C])[C]([C][O])[C]O[C]1C32[C]O3)[O];208.0599:[C]1([C][C]2C([C])([C][O])[C]([C])O[C]1C32[C]O3)[O];209.1205:[C]([C])[C]C(=O)O[C]1[C][C]([C][O])[C][C]=C1[C];223.1305:[C]([C])([C])[C]C(=O)O[C]1[C][C]([C][O])[C][C]=C1[C];227.1291:[C]1([C]C2([C])C([C])([C][O])[C]([C])O[C]1C32[C]O3)[O];243.1294:[C]1([C]C2([C])C([C][C][O])([C][O])[C]O[C]1C32[C]O3)[O];309.205:[C]([C])([C])[C]C(=O)O[C]1[C]C2([C])[C]([C]=C1[C])O[C][C]([C][C]2[C])[O];321.2108:[C]([C])([C])[C]C(=O)O[C]1[C][C]2[C]([C]=C1[C])O[C]3[C]([C]C2([C])[C]3[C])[O];322.2118:[C]([C])([C])[C]C(=O)O[C]1[C][C]2[C]([C]=C1[C])O[C]3[C]([C]C2([C])[C]3[C])[O];336.1857:[C]([C])([C])[C]C(=O)O[C]1[C][C]2[C]([C]=C1[C])O[C]3[C]([C]C2([C])C43[C]O4)[O];339.2202:[C]([C])([C])[C]C(=O)O[C]([C][C]([C][O])C([C])([C])C1([C]O1)[C][C][O])C([C])=[C];340.2239:[C]([C])([C])[C]C(=O)O[C]([C]C1([C][O])[C]O[C]2[C]([C]C1([C])[C]2[C])[O])[C][C];353.1952:[C]([C])[C]C(=O)O[C]1[C]C2([C][O])[C]([C]=C1[C])O[C]3[C]([C]C2([C])C43[C]O4)[O];354.1964:[C]([C])([C])[C]C(=O)O[C]1[C]C2([C][O])[C]([C]=C1[C])O[C]([C][O])C3([C]O3)[C]2[C] 366.20423868 CNP0272696 C20H30O6 57.0703:[C4H9]+;71.0844:[C5H9+H]+H+;95.018:[C5H5O2-2H]+;99.0446:[C5H7O2]+;124.0492:[C7H7O2]+H+;139.0754:[C8H11O2]+;197.0764:[C10H14O4-H]+;208.0599:[C11H14O4-2H]+;209.1205:[C12H17O3]+;223.1305:[C13H20O3-H]+;227.1291:[C12H17O4+H]+H+;243.1294:[C12H17O5+H]+H+;309.205:[C18H26O4+2H]+H+;321.2108:[C19H27O4+H]+H+;322.2118:[C19H27O4+2H]+H+;336.1857:[C19H26O5+H]+H+;339.2202:[C19H29O5+H]+H+;340.2239:[C19H29O5+2H]+H+;353.1952:[C19H27O6+H]+H+;354.1964:[C19H28O6+H]+H+ UHFFFAOYSA RCFUVEKOPPKTBN 375.0128972791459 57.0703_19.0;71.0844_11.2;95.018_22.2;99.0446_11.0;124.0492_9.7;139.0754_11.5;197.0764_17.8;208.0599_11.7;209.1205_10.7;223.1305_12.2;227.1291_12.4;243.1294_10.5;309.205_9.7;321.2108_292.4;322.2118_65.8;336.1857_41.4;339.2202_999.0;340.2239_175.4;353.1952_11.2;354.1964_177.9 20 71 1480 1480_CNP0272696 0.8542566101463971 0.6947987188898807 InChI=1S/C20H30O6/c1-17-7-6-12(21)19(3,16(24)25)14(17)13(15(22)23)20-8-10(4-5-11(17)20)18(2,26)9-20/h10-14,21,26H,4-9H2,1-3H3,(H,22,23)(H,24,25) 796.0;1492.0;1392.0;1256.0;1392.0;1144.0;1492.0;1392.0;1492.0;696.0;1056.0;348.0;448.0;696.0;1392.0;1639.0;448.0 2 57.0703:[C]([C])[C][C];83.0856:[C]([C])[C]([C])[C][C];95.0853:[C]([C])[C][C]([C])[C][C];97.1009:[C]([C])[C][C]([C])[C][C];99.0446:[C]([C])[C]([C])C(=O)[O];139.0754:[C]1[C][C][C][C]([C]1)[C]C(=O)[O];208.0599:[C]1[C][C]C([C])([C]([C]C(=O)[O])[C]1[C])C(=O)[O];209.1205:[C]1([C])[C]C([C]C1([C])[O])([C][C])[C]([C])C(=O)[O];223.1305:[C]1[C][C]2[C]C3([C]C2([C])[O])[C]1[C][C][C]3C(=O)[O];243.1294:[C]1[C][C](C([C])([C]([C]C(=O)[O])C1([C])[C])C(=O)[O])[O];309.205:[C]1[C][C]2[C][C]([C]C2([C])[O])[C]1C3([C])[C][C][C](C([C])([C]3)C(=O)[O])[O];321.2108:[C]1[C][C]2[C]C3([C]C2([C])[O])[C]1C4([C])[C][C][C](C([C])([C]4[C]3)C(=O)[O])[O];322.2118:[C]1[C][C]2[C]C3([C]C2([C])[O])[C]1C4([C])[C][C][C](C([C])([C]4[C]3)C(=O)[O])[O];336.1857:[C]1[C][C]2[C]C3([C]C2([C])[O])[C]1C([C])([C][C])[C]([C]3C(=O)[O])[C]([C])C(=O)[O];339.2202:[C]1[C][C](C([C])([C]2[C]([C][O])C3([C][C]C([C])([C]3)[O])[C]([C])C12[C])C(=O)[O])[O];353.1952:[C]1[C][C]2[C]C3([C]C2([C])[O])[C]1[C]4[C][C][C](C([C])([C]4[C]3C(=O)[O])C(=O)[O])[O];354.1964:[C]1[C][C](C([C])([C]2[C](C(=O)[O])C3([C][C]C([C])([C]3)[O])[C]([C])C12[C])C(=O)[O])[O] 366.20423868 CNP0324532 C20H30O6 57.0703:[C4H7+H]+H+;83.0856:[C6H10]+H+;95.0853:[C7H12-H]+;97.1009:[C7H12]+H+;99.0446:[C5H6O2]+H+;139.0754:[C8H10O2]+H+;208.0599:[C11H14O4-2H]+;209.1205:[C12H17O3]+;223.1305:[C13H17O3+H]+H+;243.1294:[C12H17O5+H]+H+;309.205:[C18H28O4]+H+;321.2108:[C19H28O4]+H+;322.2118:[C19H28O4+H]+H+;336.1857:[C19H28O5]+;339.2202:[C19H28O5+2H]+H+;353.1952:[C19H27O6+H]+H+;354.1964:[C19H28O6+H]+H+ UHFFFAOYSA RQSMCCOZKPTKGL 374.6965865664316 57.0703_19.0;83.0856_11.2;95.0853_24.4;97.1009_10.5;99.0446_11.0;139.0754_11.5;208.0599_11.7;209.1205_10.7;223.1305_12.2;243.1294_10.5;309.205_9.7;321.2108_292.4;322.2118_65.8;336.1857_41.4;339.2202_999.0;353.1952_11.2;354.1964_177.9 17 71 1480 1480_CNP0324532 0.8504996569667198 0.6885909488828579 InChI=1S/C20H30O6/c1-10-7-15-17(25-15)20(4,23)6-5-11-12-8-14(16(21)19(2,3)22)26-18(12)24-9-13(10)11/h8,11,13-18,21-23H,1,5-7,9H2,2-4H3 712.0;1256.0;1604.0;1044.0;808.0;1492.0;1056.0;1244.0;696.0;1392.0;1592.0;796.0;1256.0;1416.0;1416.0;1044.0;1616.0;708.0;796.0;1516.0;1880.0;1244.0;448.0 2 57.0703:[C]([C])[C][C];83.0856:[C](=[C])[C]([C])[C][C];93.0697:[C][C][C][C]C(=[C])[C];95.018:[C]1=[C][C]O[C]1O[C];95.0853:[C][C][C][C]C(=[C])[C];97.1009:[C][C][C][C]C(=[C])[C];99.0446:[C]1([C]O1)C([C])([C])[O];124.0492:C12=[C][C]O[C]1O[C][C][C]2;139.0754:[C](=[C])[C][C]1[C](C([C])([C])[O])O1;151.042:C12=[C][C]([C][O])O[C]1O[C][C][C]2;197.0764:C12=[C][C]([C]([C]([C])[O])[O])O[C]1O[C][C][C]2;209.1205:[C]1[C][C][C]([C][O])C(=[C])[C][C]2[C](C1([C])[O])O2;223.1305:[C][C][C]1C2=[C][C]([C]C([C])([C])[O])O[C]2O[C][C]1;227.1291:[C]1([C])C2=[C][C]([C](C([C])([C])[O])[O])O[C]2O[C][C]1;309.205:[C]([C][C]1C2=[C][C]([C]C([C])([C])[O])O[C]2O[C][C]1C(=[C])[C])[C]([C])[O];321.2108:C(=[C])([C][C]1[C](C([C])([C])[O])O1)[C]([C])[C]([C])[C]=[C][C][C](C([C])([C])[O])[O];322.2118:C(=[C])([C][C]1[C](C([C])([C])[O])O1)[C]([C])[C]([C])[C]=[C][C][C](C([C])([C])[O])[O];327.2227:[C]([C][C](C1=[C][C]([C](C([C])([C])[O])[O])O[C]1)[C][C])C([C])([C]2[C]([C])O2)[O];336.1857:[C]1[C][C](C2=[C][C]([C](C([C])([C])[O])[O])O[C]2)[C]C(=[C])[C][C]3[C](C1([C])[O])O3;339.2202:C(=[C])([C][C]1[C](C([C])([C])[O])O1)[C]([C])[C]([C])[C]=[C][C]([C](C([C])([C])[O])[O])[O];340.2239:[C]1[C][C]([C][C]O[C][C](C([C])([C])[O])[O])[C]([C])C(=[C])[C][C]2[C](C1([C])[O])O2;353.1952:[C]1[C][C]2C3=[C][C]([C]([C]([C])[O])[O])O[C]3O[C][C]2C(=[C])[C][C]4[C](C1([C])[O])O4;354.1964:[C]1[C][C]2C3=[C][C]([C](C([C])([C])[O])[O])O[C]3O[C][C]2[C][C][C]4[C](C1([C])[O])O4 366.20423868 CNP0281409 C20H30O6 57.0703:[C4H6+2H]+H+;83.0856:[C6H8+2H]+H+;93.0697:[C7H10-H]+;95.018:[C5H5O2-2H]+;95.0853:[C7H10]+H+;97.1009:[C7H10+2H]+H+;99.0446:[C5H8O2-H]+;124.0492:[C7H7O2]+H+;139.0754:[C8H12O2-H]+;151.042:[C8H9O3-2H]+;197.0764:[C10H13O4]+;209.1205:[C12H18O3-H]+;223.1305:[C13H18O3]+H+;227.1291:[C12H18O4]+H+;309.205:[C18H26O4+2H]+H+;321.2108:[C19H29O4]+;322.2118:[C19H29O4]+H+;327.2227:[C18H28O5+2H]+H+;336.1857:[C19H28O5]+;339.2202:[C19H29O5+H]+H+;340.2239:[C19H29O5+2H]+H+;353.1952:[C19H27O6+H]+H+;354.1964:[C19H28O6+H]+H+ UHFFFAOYSA CWQXZHGXSAZDMP 371.3488109177698 57.0703_19.0;83.0856_11.2;93.0697_11.5;95.018_22.2;95.0853_24.4;97.1009_10.5;99.0446_11.0;124.0492_9.7;139.0754_11.5;151.042_14.9;197.0764_17.8;209.1205_10.7;223.1305_12.2;227.1291_12.4;309.205_9.7;321.2108_292.4;322.2118_65.8;327.2227_12.9;336.1857_41.4;339.2202_999.0;340.2239_175.4;353.1952_11.2;354.1964_177.9 23 71 1480 1480_CNP0281409 0.8466173592888773 0.6771867352460788 InChI=1S/C20H30O6/c1-5-16(4)9-12-14(22)19(24)20(25)15(2,3)7-6-8-17(20,11-26-19)18(12,23)13(21)10-16/h5,9,13-14,21-25H,1,6-8,10-11H2,2-4H3 712.0;696.0;696.0;796.0;696.0;1420.0;1320.0;1492.0;1392.0;1504.0;1504.0;1144.0;1144.0;1244.0;1392.0;1392.0;1504.0;1392.0;1404.0;1404.0;1404.0;696.0;1492.0;1880.0;448.0 2 57.0703:[C]([C])([C])[C];71.0844:[C]([C])[C]([C])[C];83.0856:[C]([C][C])[C]([C])[C];85.1005:[C]([C][C])[C]([C])[C];91.0545:[C](=[C])C([C])([C])[C][C];93.0697:[C](=[C])C([C])([C])[C][C];95.0853:[C](=[C])C([C])([C]=[C])[C];97.1009:[C]([C][C][C])[C]([C])[C];99.0446:[C]([C])([C])[C]([C][O])[O];109.101:[C]([C][C][C][C])[C]([C])[C];124.0492:[C]1=[C][C]([C])[C][C]([C]1[O])[O];139.0754:[C](=[C])[C]1[C]=[C][C]([C]([C]1)[O])[O];197.0764:[C]1[C][C][C]2[C]OC([C][O])(C2([C]1[C])[O])[O];209.1205:[C](=[C])C1([C])[C]=C([C][O])C([C]([C]1)[O])([C][C])[O];223.1305:[C](=[C])C1([C])[C]=C([C][O])C([C]([C]1)[O])([C][C][C])[O];227.1291:[C]1[C][C]C([C][O])([C]([C]([C])[O])[O])[C](C1([C])[C])[O];243.1294:[C]([C])C1([C]O[C](C1(C([C])([C])[C])[O])[O])[C]([C][O])[O];309.205:[C](=[C])C1([C])[C]=C([C][O])C([C]([C]1)[O])([C]([C][C][C][C]([C])[C])[C][O])[O];321.2108:[C](=[C])C1([C])[C]=C([C][O])C([C]([C]1)[O])(C([C][C])([C])[C](C([C])([C])[C])[O])[O];322.2118:[C](=[C])C1([C])[C]=C([C][O])C([C]([C]1)[O])(C([C][C])([C])[C](C([C])([C])[C])[O])[O];336.1857:[C](=[C])C([C])([C]=C1[C](C2(C3(C([C])([C])[C][C][C]C3([C]O2)[C]1[O])[O])[O])[O])[C];339.2202:[C](=[C])C([C])([C]=[C][C](C1(C(C([C])([C])[C])([C]([C][C])[C]O1)[O])[O])[O])[C][C][O];340.2239:[C](=[C])[C]([C])[C][C](C1([C][C]([C](C2(C([C])([C])[C][C][C]C12[C])[O])[O])[O])[O])[O];353.1952:[C](=[C])C1([C])[C]=C2[C](C3(C4([C]([C])[C][C][C]C4([C]O3)C2([C]([C]1)[O])[O])[O])[O])[O];354.1964:[C]1[C][C]C23[C]OC([C](C4=[C]C([C])([C])[C][C](C42[O])[O])[O])(C3(C1([C])[C])[O])[O] 366.20423868 CNP0257375 C20H30O6 57.0703:[C4H8]+H+;71.0844:[C5H10]+H+;83.0856:[C6H12-H]+;85.1005:[C6H12]+H+;91.0545:[C7H8-H]+;93.0697:[C7H8]+H+;95.0853:[C7H9+H]+H+;97.1009:[C7H12]+H+;99.0446:[C5H8O2-H]+;109.101:[C8H14-H]+;124.0492:[C7H9O2-H]+;139.0754:[C8H9O2+H]+H+;197.0764:[C10H15O4-2H]+;209.1205:[C12H16O3]+H+;223.1305:[C13H18O3]+H+;227.1291:[C12H20O4-H]+;243.1294:[C12H19O5]+;309.205:[C18H28O4]+H+;321.2108:[C19H29O4]+;322.2118:[C19H29O4]+H+;336.1857:[C19H28O5]+;339.2202:[C19H29O5+H]+H+;340.2239:[C19H29O5+2H]+H+;353.1952:[C19H27O6+H]+H+;354.1964:[C19H28O6+H]+H+ UHFFFAOYSA NKAJJQQELXJQCL 365.1986557634787 57.0703_19.0;71.0844_11.2;83.0856_11.2;85.1005_17.5;91.0545_9.7;93.0697_11.5;95.0853_24.4;97.1009_10.5;99.0446_11.0;109.101_21.0;124.0492_9.7;139.0754_11.5;197.0764_17.8;209.1205_10.7;223.1305_12.2;227.1291_12.4;243.1294_10.5;309.205_9.7;321.2108_292.4;322.2118_65.8;336.1857_41.4;339.2202_999.0;340.2239_175.4;353.1952_11.2;354.1964_177.9 25 71 1480 1480_CNP0257375 0.8426617626585735 0.6667443335850614 InChI=1S/C20H30O6/c1-17(2)7-5-8-20(25)14(17)11(21)12(22)15-18(20,3)16(23)13-10(6-9-26-13)19(15,4)24/h6,9,11-12,14-16,21-25H,5,7-8H2,1-4H3 796.0;696.0;696.0;796.0;696.0;796.0;1656.0;1492.0;1256.0;1156.0;1256.0;1244.0;1492.0;1144.0;1756.0;1244.0;2020.0;1492.0;1592.0;1815.0;1915.0;2020.0;696.0;1455.0;2151.0;448.0 2 57.0703:[C]([C])([C])[C];71.0844:[C]([C])[C]([C])[C];83.0856:[C]([C][C])[C]([C])[C];85.1005:[C]([C][C])[C]([C])[C];95.018:[c]1[c][c]c([C][O])o1;97.1009:[C]([C][C])C([C])([C])[C];99.0446:[C]([C])([C][O])[C]([C])[O];105.0695:[C]1[C][C][C][C]C1([C])[C];109.101:[C]1[C][C][C][C]C1([C])[C];124.0492:[c]1[c]c(c([C])o1)[C]([C])[O];139.0754:[C]1[C][C][C]([C]([C][O])[C]1[C])[O];151.042:[c]1[c][c]c([C]([C]([C])[C][O])[O])o1;197.0764:[c]1[c]c2c([C]([C][C]([C][O])C2([C])[O])[O])o1;208.0599:c1([c])c([C](C([C])([C]C1([C])[O])[C][O])[O])o[c];209.1205:[C]1[C][C]C2([C]([C]([C]([C][C]2[C])[O])[O])[C]1[C])[O];223.1305:[C]1[C][C]C([C]C1([C])[C])([C]([C])[C]([c]o[c])[O])[O];227.1291:[C][C][C]C1([C][C]([C]([C]([C]1[C])[C]([C])[O])[O])[O])[O];309.205:[C]1[C][C]C([C]C1([C])[C])([C]([C])[C]([C][O])C([C])(c2[c][c]o[c]2)[O])[O];321.2108:[C]1[C][C]C2([C]([C][C]([C]3C2([C])[C]([c]c([c])C3([C])[O])[O])[O])C1([C])[C])[O];322.2118:[C]1[C][C]C2([C]([C][C]([C]3C2([C])[C]([c]c([c])C3([C])[O])[O])[O])C1([C])[C])[O];327.2227:[C]([C])C1([C]([C]([C]([C](C1([C])[C][O])C([C])([c][c])[O])[O])[O])C([C])([C])[C])[O];336.1857:[C]1[C][C]C([C]C1([C])[C])(C2([C])[C]([C][O])C([C])(c3[c][c]oc3[C]2[O])[O])[O];339.2202:[C]1[C][C]C2([C]([C]([C]([C]3C2([C])[C]([c]c([c])C3([C])[O])[O])[O])[O])C1([C])[C])[O];340.2239:[C]([C])C1([C]([C]([C]([C](C1([C])[C][O])C([C])([c][c][c])[O])[O])[O])C([C])([C])[C])[O];353.1952:[C]1[C][C]C2([C]([C]([C]([C]3C2([C])[C](c4c([c][c]o4)C3([C])[O])[O])[O])[O])[C]1[C])[O];354.1964:[c]1[c]c2c([C](C3([C])[C]([C]([C]([C](C([C])([C])[C])C3([C])[O])[O])[O])C2([C])[O])[O])o1 366.20423868 CNP0419005 C20H30O6 57.0703:[C4H8]+H+;71.0844:[C5H10]+H+;83.0856:[C6H12-H]+;85.1005:[C6H12]+H+;95.018:[C5H4O2-H]+;97.1009:[C7H13]+;99.0446:[C5H8O2-H]+;105.0695:[C8H11-2H]+;109.101:[C8H11+H]+H+;124.0492:[C7H5O2+2H]+H+;139.0754:[C8H13O2-2H]+;151.042:[C8H8O3-H]+;197.0764:[C10H11O4+H]+H+;208.0599:[C11H13O4-H]+;209.1205:[C12H19O3-2H]+;223.1305:[C13H20O3-H]+;227.1291:[C12H20O4-H]+;309.205:[C18H26O4+2H]+H+;321.2108:[C19H27O4+H]+H+;322.2118:[C19H27O4+2H]+H+;327.2227:[C18H29O5+H]+H+;336.1857:[C19H28O5]+;339.2202:[C19H29O5+H]+H+;340.2239:[C19H30O5+H]+H+;353.1952:[C19H27O6+H]+H+;354.1964:[C19H28O6+H]+H+ UHFFFAOYSA ZLLAGKLGRJPYCI 359.567194231439 57.0703_19.0;71.0844_11.2;83.0856_11.2;85.1005_17.5;95.018_22.2;97.1009_10.5;99.0446_11.0;105.0695_11.2;109.101_21.0;124.0492_9.7;139.0754_11.5;151.042_14.9;197.0764_17.8;208.0599_11.7;209.1205_10.7;223.1305_12.2;227.1291_12.4;309.205_9.7;321.2108_292.4;322.2118_65.8;327.2227_12.9;336.1857_41.4;339.2202_999.0;340.2239_175.4;353.1952_11.2;354.1964_177.9 26 71 1480 1480_CNP0419005 0.8361382245488352 0.6656304572128929 InChI=1S/C20H30O6/c1-5-17(4)6-7-19(24)11(9-17)14(23)20(25)15-16(2,3)12(21)8-13(22)18(15,19)10-26-20/h5,9,12-15,21-25H,1,6-8,10H2,2-4H3 712.0;1144.0;1256.0;696.0;1392.0;1392.0;1392.0;960.0;1492.0;1060.0;1592.0;1244.0;1404.0;1404.0;1404.0;1492.0;1592.0;696.0;1044.0;1492.0;1880.0;448.0 2 57.0703:[C][C][C][C];71.0844:[C]([C])[C]([C])[C];83.0856:[C](=[C])[C]([C])[C][C];93.0697:[C](=[C])C([C])([C])[C]=[C];95.0853:[C](=[C])C([C])([C][C])[C];97.1009:[C](=[C])C([C])([C][C])[C];99.0446:[C]([C][C][O])([C][C])[O];109.101:[C](=[C])C([C])([C][C])[C]=[C];124.0492:[C]([C])([C])[C]1[C][C]O[C]1[O];139.0754:[C]1[C][C]([C])[C]=C([C][O])[C]1[O];209.1205:[C](=[C])C1([C])[C][C]C(C(=[C]1)[C][O])([C][C][O])[O];223.1305:[C](=[C])C1([C])[C][C]C(C(=[C]1)[C][O])([C][C]([C])[O])[O];227.1291:[C](=[C])C([C])([C])[C]=C([C]([C]([O])O[C])[O])[C]([C])[O];243.1294:[C]([C])C1(C(=[C])[C](C2([C]C1([C]O2)[C]([C])[O])[O])[O])[O];309.205:[C](=[C])C1([C])[C][C]C(C(=[C]1)[C][O])([C]([C])[C]([C][C]([C]([C])[C])[O])[O])[O];321.2108:[C](=[C])C([C])([C])[C]=C([C][O])C([C])(C1([C])[C]([C][C](C([C])([C])[C]1)[O])[O])[O];322.2118:[C](=[C])C([C])([C])[C]=C([C][O])C([C])(C1([C])[C]([C][C](C([C])([C])[C]1)[O])[O])[O];336.1857:[C](=[C])C1([C])[C][C]C2(C(=[C]1)[C](C3([C]([C]([C])[C])C2([C]O3)[C]([C])[O])[O])[O])[O];339.2202:[C](=[C])C([C])([C][C])[C]=[C][C](C1([C](C([C])([C])[C][O])[C]([C]O1)[C]([C])[O])[O])[O];340.2239:[C](=[C])[C]([C])[C][C]C1([C][C]([C]([C]2C([C])([C])[C]([C][C](C21[C])[O])[O])[O])[O])[O];353.1952:[C](=[C])C1([C])[C][C]C2(C(=[C]1)[C](C3([C]4[C]([C])[C]([C][C](C42[C]O3)[O])[O])[O])[O])[O];354.1964:[C]1[C]C([C])([C])[C]=C2[C](C3([C]4C([C])([C])[C]([C][C](C4([C]O3)C12[O])[O])[O])[O])[O] 366.20423868 CNP0127085 C20H30O6 57.0703:[C4H7+H]+H+;71.0844:[C5H8+2H]+H+;83.0856:[C6H10]+H+;93.0697:[C7H9]+;95.0853:[C7H11]+;97.1009:[C7H11+H]+H+;99.0446:[C5H9O2-2H]+;109.101:[C8H11+H]+H+;124.0492:[C7H10O2-2H]+;139.0754:[C8H11O2]+;209.1205:[C12H16O3]+H+;223.1305:[C13H18O3]+H+;227.1291:[C12H17O4+H]+H+;243.1294:[C12H16O5+2H]+H+;309.205:[C18H28O4]+H+;321.2108:[C19H29O4]+;322.2118:[C19H29O4]+H+;336.1857:[C19H28O5]+;339.2202:[C19H29O5+H]+H+;340.2239:[C19H29O5+2H]+H+;353.1952:[C19H27O6+H]+H+;354.1964:[C19H28O6+H]+H+ UHFFFAOYSA KBZWSAUHZYLKEL 358.9664941104379 57.0703_19.0;71.0844_11.2;83.0856_11.2;93.0697_11.5;95.0853_24.4;97.1009_10.5;99.0446_11.0;109.101_21.0;124.0492_9.7;139.0754_11.5;209.1205_10.7;223.1305_12.2;227.1291_12.4;243.1294_10.5;309.205_9.7;321.2108_292.4;322.2118_65.8;336.1857_41.4;339.2202_999.0;340.2239_175.4;353.1952_11.2;354.1964_177.9 22 71 1480 1480_CNP0127085 0.836491842093092 0.6627457403516446 InChI=1S/C20H30O6/c1-11-6-15(23)19(3)17(13(21)7-16(24)20(19)10-26-20)18(11,2)8-14(22)12-4-5-25-9-12/h4-5,9,11,13-17,21-24H,6-8,10H2,1-3H3 796.0;1144.0;1144.0;1044.0;1144.0;796.0;1244.0;1256.0;796.0;448.0;1604.0;1416.0;1516.0;1044.0;2275.0;696.0;696.0;1455.0;2144.0;448.0 2 57.0703:[C]([C])[C][C];71.0844:[C]([C])[C]([C])[C];83.0856:[C]([C])([C])[C]([C])[C];85.1005:[C]([C])([C])[C]([C])[C];95.018:[C][C][C]([C]1[C]O1)[O];99.0446:[c]1[c]c([c]o1)[C][O];124.0492:[c]1[c]c([c]o1)[C]([C][C])[O];139.0754:[c]1[c]c([c]o1)[C]([C][C][C])[O];209.1205:[c]1[c]c([c]o1)[C]([C][C]([C])[C]([C])[C][C][O])[O];223.1305:[C]1([C])[C][C](C([C])([C]C1([C])[C])C2([C]O2)[C][O])[O];227.1291:[C]([C])[C][C](C1([C])[C][C]([C][C](C21[C]O2)[O])[O])[O];309.205:[c]1[c]c([c]o1)[C]([C]C2([C])[C]([C])[C][C](C([C])([C]2)[C][C]([C])[O])[O])[O];321.2108:[c]1[c]c([c]o1)[C]([C]C2([C])[C]([C])[C][C](C([C])([C]2)[C]([C])[C]([C])[O])[O])[O];322.2118:[c]1[c]c([c]o1)[C]([C]C2([C])[C]([C])[C][C](C([C])([C]2)[C]([C])[C]([C])[O])[O])[O];327.2227:[C]1([C])[C][C](C2([C])[C]([C]([C][C]([C]2[C])[O])[O])C1([C])[C][C]([c][c]o)[O])[O];336.1857:[c]1[c]c([c]o1)[C]([C]C2([C])[C]([C])[C][C](C([C])([C]2)C3([C]O3)[C]([C])[O])[O])[O];339.2202:[C]1([C])[C][C](C2([C])[C]([C]([C][C](C32[C]O3)[O])[O])C1([C])[C][C](c([c])[c])[O])[O];340.2239:[C]1([C])[C][C](C2([C])[C]([C]([C][C]([C]2[C])[O])[O])C1([C])[C][C]([c][c]o[c])[O])[O];353.1952:[c]1[c]c([c]o1)[C]([C]C2([C])[C][C][C](C3([C])[C]2[C]([C][C](C43[C]O4)[O])[O])[O])[O];354.1964:[c]1[c]c([c]o1)[C]([C]C([C])([C][C])[C]2[C]([C][C](C3([C]O3)C2([C])[C][O])[O])[O])[O] 366.20423868 CNP0316060 C20H30O6 57.0703:[C4H7+H]+H+;71.0844:[C5H9+H]+H+;83.0856:[C6H11]+;85.1005:[C6H11+H]+H+;95.018:[C5H5O2-2H]+;99.0446:[C5H5O2+H]+H+;124.0492:[C7H7O2]+H+;139.0754:[C8H10O2]+H+;209.1205:[C12H18O3-H]+;223.1305:[C13H21O3-2H]+;227.1291:[C12H20O4-H]+;309.205:[C18H26O4+2H]+H+;321.2108:[C19H28O4]+H+;322.2118:[C19H28O4+H]+H+;327.2227:[C18H28O5+2H]+H+;336.1857:[C19H28O5]+;339.2202:[C19H29O5+H]+H+;340.2239:[C19H29O5+2H]+H+;353.1952:[C19H27O6+H]+H+;354.1964:[C19H28O6+H]+H+ UHFFFAOYSA JIGNCSTXCZEUJU 357.4108010273428 57.0703_19.0;71.0844_11.2;83.0856_11.2;85.1005_17.5;95.018_22.2;99.0446_11.0;124.0492_9.7;139.0754_11.5;209.1205_10.7;223.1305_12.2;227.1291_12.4;309.205_9.7;321.2108_292.4;322.2118_65.8;327.2227_12.9;336.1857_41.4;339.2202_999.0;340.2239_175.4;353.1952_11.2;354.1964_177.9 20 71 1480 1480_CNP0316060 0.8277543486845886 0.6601802211617036 InChI=1S/C20H30O6/c1-17(2)7-5-13(21)18(3)11-9-12-10(6-8-26-12)19(4,24)14(11)15(22)16(23)20(17,18)25/h6,8,11,13-16,21-25H,5,7,9H2,1-4H3 796.0;696.0;696.0;1156.0;1256.0;1144.0;1392.0;1156.0;1044.0;1044.0;1920.0;1756.0;1815.0;1915.0;696.0;2020.0;696.0;1244.0;1244.0;1455.0;2151.0;448.0 2 57.0703:[C]([C])([C])[C];71.0844:[C]([C])[C]([C])[C];83.0856:[C]([C][C])[C]([C])[C];95.018:[c]1[c]c([c]o1)[C][O];99.0446:[C]([C]C([C])([c])[O])[O];124.0492:[c]1[c]c(c([C])o1)[C]([C])[O];133.0324:[c]1[c]c2c([C][C][C][C]2[O])o1;139.0754:[C]1[C][C]([C]([C])[C]([C]1[C])[O])[O];189.044:[c]1[c]c2c([C][C][C]([C][C][O])C2([C])[O])o1;197.0764:[c]1[c]c2c([C][C][C]([C]([C][O])[O])[C]2[O])o1;209.1205:[c]1[c]c(c([C][C][C]([C])[C]([C])[O])o1)[C]([C])[O];223.1305:[C]1[C][C]C2([C])[C][C][C]([C](C2(C1([C])[C])[O])[O])[O];227.1291:[C]1[C][C](C2([C])[C][C][C]([C](C2([C]1[C])[O])[O])[O])[O];309.205:[C]([C][C]([C]([C])[C]1[C]c(c([c])C([C])([C]1[C][O])[O])o[c])[O])[C]([C])[C];321.2108:[C]1[C][C]C2([C])[C]3[C][c]c([c])C([C])([C]3[C]([C](C2(C1([C])[C])[O])[O])[O])[O];322.2118:[C]1[C][C]C2([C])[C]3[C][c]c([c])C([C])([C]3[C]([C](C2(C1([C])[C])[O])[O])[O])[O];327.2227:[c]([c])C([C])([C]1[C]([C])C([C])([C]([C])[O])C([C]([C]1[O])[O])(C([C])([C])[C])[O])[O];336.1857:[C]([C])C([C])([C])C1([C]([C]([C]2[C]([C]c3c([c][c]o3)C2([C])[O])[C]1[C])[O])[O])[O];339.2202:[C]1[C][C](C2([C])[C]3[C][c]c([c])C([C])([C]3[C]([C](C2(C1([C])[C])[O])[O])[O])[O])[O];340.2239:[c][c][c]C([C])([C]1[C]([C])C([C])([C]([C])[O])C([C]([C]1[O])[O])(C([C])([C])[C])[O])[O];353.1952:[C]1[C][C](C2([C])[C]3[C]c4c([c][c]o4)C([C])([C]3[C]([C](C2([C]1[C])[O])[O])[O])[O])[O];354.1964:[c]1[c]c2c([C][C]3[C]([C]([C](C(C([C])([C])[C])(C3([C])[C][O])[O])[O])[O])C2([C])[O])o1 366.20423868 CNP0241633 C20H30O6 57.0703:[C4H8]+H+;71.0844:[C5H10]+H+;83.0856:[C6H9+H]+H+;95.018:[C5H3O2]+;99.0446:[C5H7O2]+;124.0492:[C7H8O2]+;133.0324:[C8H7O2-2H]+;139.0754:[C8H13O2-2H]+;189.044:[C11H11O3-2H]+;197.0764:[C10H11O4+H]+H+;209.1205:[C12H16O3]+H+;223.1305:[C13H20O3-H]+;227.1291:[C12H19O4]+;309.205:[C18H27O4+H]+H+;321.2108:[C19H27O4+H]+H+;322.2118:[C19H27O4+2H]+H+;327.2227:[C18H29O5+H]+H+;336.1857:[C19H28O5]+;339.2202:[C19H29O5+H]+H+;340.2239:[C19H30O5+H]+H+;353.1952:[C19H27O6+H]+H+;354.1964:[C19H28O6+H]+H+ UHFFFAOYSA UEXXTJMWLNVGOF 356.027247406551 57.0703_19.0;71.0844_11.2;83.0856_11.2;95.018_22.2;99.0446_11.0;124.0492_9.7;133.0324_11.2;139.0754_11.5;189.044_14.1;197.0764_17.8;209.1205_10.7;223.1305_12.2;227.1291_12.4;309.205_9.7;321.2108_292.4;322.2118_65.8;327.2227_12.9;336.1857_41.4;339.2202_999.0;340.2239_175.4;353.1952_11.2;354.1964_177.9 22 71 1480 1480_CNP0241633 0.8327441287425373 0.6573439952440762 InChI=1S/C20H30O6/c1-8-20(6)9-14(26-18(23)11(2)3)15(13(5)19(24)25-7)17(22)16(20)12(4)10-21/h8,11,14-17,21-22H,1,4-5,9-10H2,2-3,6-7H3 712.0;1203.0;1144.0;1244.0;1044.0;1056.0;1144.0;696.0;1056.0;1144.0;1144.0;1044.0;1044.0;796.0;1156.0;808.0;708.0;1044.0;696.0;448.0;1191.0;1291.0;448.0;1555.0;448.0 2 57.0703:[C]([C])([C])[C];83.0856:[C](=[C])C([C])([C])[C];91.0545:[C](=[C])[C]([C])[C][C]=[C];93.0697:[C](=[C])[C]([C])[C][C]=[C];95.018:C(=[C])([C][C][O])[C]=O;95.0853:[C](=[C])[C]([C])[C][C]=[C];99.0446:C(=[C])([C])C(=O)O[C];105.0695:[C](=[C])[C]([C])[C]C(=[C])[C];109.101:[C](=[C])C([C])([C])[C][C]=[C];124.0492:[C](=[C])[C]([C])[C][C]O[C]=O;139.0754:[C]([C])([C])C(=O)O[C][C][C]=[C];185.0486:C(=[C])([C]([C]O[C]=O)[C][O])C(=O)O[C];197.0764:[C]([C])([C])C(=O)O[C][C]C(=[C])C(=O)O[C];208.0599:[C]([C])([C])C(=O)O[C][C](C(=[C])C(=O)O[C])[C];209.1205:[C](=[C])C1([C])[C][C]([C][C]([C]1C(=[C])[C][O])[O])[O];223.1305:[C](=[C])C1([C])[C][C][C](C(=[C])C(=O)O[C])[C]([C]1)[O];227.1291:[C]([C])([C])C(=O)O[C]([C])[C][C]([C]C(=[C])[C][O])[O];243.1294:[C]([C])([C])C(=O)O[C]([C])[C](C(=[C])C(=O)O[C])[C][O];309.205:[C](=[C])C1([C])[C][C]([C]([C]=[C])[C]([C]1C(=[C])[C][O])[O])OC([C]([C])[C])=O;321.2108:[C](=[C])C1([C])[C][C]([C](C(=[C])C(=O)O[C])[C]([C]1[C]=[C])[O])O[C][C]([C])[C];322.2118:[C](=[C])C1([C])[C][C]([C](C(=[C])C(=O)O[C])[C]([C]1[C]=[C])[O])O[C][C]([C])[C];336.1857:[C](=[C])C1([C])[C][C]([C](C(=[C])C(=O)O[C])[C]([C]1[C]=[C])[O])OC([C]([C])[C])=O;339.2202:[C]([C])([C])[C]O[C]1[C]C([C])([C])[C](C(=[C])[C][O])[C]([C]1C(=[C])C(=O)O[C])[O];353.1952:[C](=[C])C1([C])[C][C]([C](C(=[C])C(=O)O[C])[C]([C]1C(=[C])[C][O])[O])OC([C][C])=O;354.1964:[C]([C])([C])C(=O)O[C]1[C]C([C])([C])[C](C(=[C])[C][O])[C]([C]1C(=[C])C(=O)O[C])[O] 366.20423868 CNP0098431 C20H30O6 57.0703:[C4H7+H]+H+;83.0856:[C6H9+H]+H+;91.0545:[C7H9-2H]+;93.0697:[C7H9]+;95.018:[C5H3O2]+;95.0853:[C7H9+H]+H+;99.0446:[C5H6O2]+H+;105.0695:[C8H9]+;109.101:[C8H11+H]+H+;124.0492:[C7H9O2-H]+;139.0754:[C8H11O2]+;185.0486:[C8H9O5]+;197.0764:[C10H14O4-H]+;208.0599:[C11H13O4-H]+;209.1205:[C12H18O3-H]+;223.1305:[C13H18O3]+H+;227.1291:[C12H19O4]+;243.1294:[C12H18O5]+H+;309.205:[C18H27O4+H]+H+;321.2108:[C19H27O4+H]+H+;322.2118:[C19H27O4+2H]+H+;336.1857:[C19H26O5+H]+H+;339.2202:[C19H28O5+2H]+H+;353.1952:[C19H27O6+H]+H+;354.1964:[C19H28O6+H]+H+ UHFFFAOYSA JAGXKQZZUMITBY 354.4977049057182 57.0703_19.0;83.0856_11.2;91.0545_9.7;93.0697_11.5;95.018_22.2;95.0853_24.4;99.0446_11.0;105.0695_11.2;109.101_21.0;124.0492_9.7;139.0754_11.5;185.0486_10.0;197.0764_17.8;208.0599_11.7;209.1205_10.7;223.1305_12.2;227.1291_12.4;243.1294_10.5;309.205_9.7;321.2108_292.4;322.2118_65.8;336.1857_41.4;339.2202_999.0;353.1952_11.2;354.1964_177.9 25 71 1480 1480_CNP0098431 0.8343263628238742 0.6526220553557106 InChI=1S/C20H30O6/c1-6-14(4)18(22)25-11-20(24,12-26-19(23)15(5)7-2)16-9-8-13(3)10-17(16)21/h8-10,14-15,21,24H,6-7,11-12H2,1-5H3 1224.0;348.0;1203.0;720.0;708.0;808.0;1572.0;1572.0;1672.0;796.0;796.0;1784.0;1684.0;1784.0;2167.0;908.0;896.0;1324.0;2167.0;448.0 2 57.0703:[C]([C])[C][C];71.0844:[C]([C])[C]([C])[C];91.0545:[c]1[c]c([C])[c][c][c]1;99.0446:[C]([C])([C])C(=O)O[C];139.0754:[c]1[c]c([C])[c]c(c1[C][O])[O];197.0764:[c]1[c]c([C])[c]c(c1C([C][O])([C][O])[O])[O];208.0599:[c]1[c]c([C])[c]c(c1C([C]O[C]=O)([C])[O])[O];209.1205:[C]([C])[C]([C])C(=O)O[C][C]([c][c][c][c][C])[O];223.1305:[C]([C])[C]([C])C(=O)O[C][C]([c][c][c]c([C])[c])[O];227.1291:[C]([C])[C]([C])C(=O)O[C][C]([c]c([c][c][C])[O])[O];243.1294:[C]([C])[C]([C])C(=O)O[C][C]([C]OC([C]([C])[C])=O)[O];309.205:[C]([C])[C]([C])C(=O)O[C][C]([C]OC([C]([C])[C][C])=O)[c][c][c][c][C];321.2108:[C]([C])[C]([C])C(=O)O[C][C]([C]OC([C]([C])[C][C])=O)[c][c][c]c([C])[c];322.2118:[C]([C])[C]([C])C(=O)O[C][C]([C]OC([C]([C])[C][C])=O)[c][c][c]c([C])[c];327.2227:[C]([C])[C]([C])[C]O[C]C([C]OC([C]([C])[C][C])=O)([c]c([c][c][C])[O])[O];336.1857:[C]([C])[C]([C])C(=O)O[C]C([C]OC([C]([C])[C])=O)(c1[c][c]c([C])[c][c]1)[O];339.2202:[C]([C])[C]([C])C(=O)O[C]C([C]OC([C]([C])[C][C])=O)([c][c][c]c([C])[c])[O];340.2239:[C]([C])[C]([C])[C]O[C]C([C]OC([C]([C])[C][C])=O)(c([c])c([c][c][C])[O])[O];353.1952:[C]([C])[C]([C])C(=O)O[C]C([C]OC([C]([C])[C])=O)(c1[c][c]c([C])[c]c1[O])[O];354.1964:[C]([C])[C]([C])C(=O)O[C]C([C]OC([C]([C])[C][C])=O)(c([c])c([c][c][C])[O])[O] 366.20423868 CNP0303143 C20H30O6 57.0703:[C4H9]+;71.0844:[C5H9+H]+H+;91.0545:[C7H5+H]+H+;99.0446:[C5H8O2-H]+;139.0754:[C8H8O2+2H]+H+;197.0764:[C10H12O4]+H+;208.0599:[C11H12O4]+;209.1205:[C12H17O3]+;223.1305:[C13H18O3]+H+;227.1291:[C12H17O4+H]+H+;243.1294:[C12H20O5-H]+;309.205:[C18H26O4+2H]+H+;321.2108:[C19H27O4+H]+H+;322.2118:[C19H27O4+2H]+H+;327.2227:[C18H28O5+2H]+H+;336.1857:[C19H25O5+2H]+H+;339.2202:[C19H29O5+H]+H+;340.2239:[C19H29O5+2H]+H+;353.1952:[C19H27O6+H]+H+;354.1964:[C19H29O6]+H+ UHFFFAOYSA ZJCVZNYWABUXAX 351.9512195567392 57.0703_19.0;71.0844_11.2;91.0545_9.7;99.0446_11.0;139.0754_11.5;197.0764_17.8;208.0599_11.7;209.1205_10.7;223.1305_12.2;227.1291_12.4;243.1294_10.5;309.205_9.7;321.2108_292.4;322.2118_65.8;327.2227_12.9;336.1857_41.4;339.2202_999.0;340.2239_175.4;353.1952_11.2;354.1964_177.9 20 71 1480 1480_CNP0303143 0.8446767282844299 0.6433776078059943 InChI=1S/C21H26N4O2/c1-13-23-18(10-19(24-13)20-3-2-8-27-20)17-12-25-7-6-15(17)9-16(25)11-22-21(26)14-4-5-14/h2-3,8,10,14-17H,4-7,9,11-12H2,1H3,(H,22,26) 753.0;1713.0;1466.0;1161.0;753.0;1915.0;1815.0;1915.0;908.0;1325.0;1574.0;1001.0;1455.0;2910.0;1630.0;1530.0;448.0 2 57.0703:[C][C][C][C];58.0643:[C]([C])[C][N];133.0324:[c]1[c][c]oc1-[c]nc([C])[n];139.0754:[C]1[C][C][C][C]([C]N=[C][O])[N]1;147.1144:[C]1[C][C]2[C][C]([C])N1[C][C]2[c][c];149.1314:[C]1[C][C]2[C][C]([C])N1[C][C]2[c][c];227.1291:[C]1[C][C]2[C][C]([C][N])N1[C][C]2c3[c][c]nc([C])n3;243.1294:[c]1[c][c]oc1-c2[c]c([C]3[C][N][C][C][C]3)nc([C])n2;309.205:[C]1[C][C]1[C]=N[C][C]2[C][C]3[C][C]N2[C][C]3c4[c]c(-[c][c])nc([C])n4;321.2108:[c]([c])[c]-c1[c]c([C]2[C]N3[C][C][C]2[C][C]3[C]N=[C][C]4[C][C]4)nc([C])n1;322.2118:[c]([c])[c]-c1[c]c([C]2[C]N3[C][C][C]2[C][C]3[C]N=[C][C]4[C][C]4)nc([C])n1;336.1857:[c]1[c][c]oc1-c2[c]c([C]3[C]N4[C][C][C]3[C][C]4[C]N=[C][C]5[C][C]5)n[c]n2;337.1857:[c]1[c][c]oc1-c([c][c][C]2[C]N3[C][C][C]2[C][C]3[C]N=C([C]4[C][C]4)[O])n[c];339.2202:[c]([c])[c]-c1[c]c([C]2[C]N3[C][C][C]2[C][C]3[C]N=C([C]4[C][C]4)[O])nc([C])n1;340.2239:[c]([c][c])[c]-[c]nc([C])n[c][C]1[C]N2[C][C][C]1[C][C]2[C]N=C([C]3[C][C]3)[O];353.1952:[c]1[c][c]oc1-c2[c]c([C]3[C]N4[C][C][C]3[C][C]4[C]N=C([C]5[C][C]5)[O])n[c]n2;354.1964:[c]1[c][c]oc1-c2[c]c([C]3[C][N][C]([C][C]3[C])[C]N=C([C]4[C][C]4)[O])nc([C])n2 366.205576072 CNP0012490 C21H26N4O2 57.0703:[C4H7+H]+H+;58.0643:[C3H5N+2H]+H+;133.0324:[C7H6N2O-H]+;139.0754:[C7H11N2O]+;147.1144:[C10H14N-H]+;149.1314:[C10H14N]+H+;227.1291:[C13H17N4-2H]+;243.1294:[C14H15N3O+H]+H+;309.205:[C19H22N4+2H]+H+;321.2108:[C20H23N4+H]+H+;322.2118:[C20H23N4+2H]+H+;336.1857:[C20H21N4O+2H]+H+;337.1857:[C20H23N3O2]+;339.2202:[C20H25N4O+H]+H+;340.2239:[C20H25N4O+2H]+H+;353.1952:[C20H23N4O2+H]+H+;354.1964:[C20H24N4O2+H]+H+ UHFFFAOYSA IGBBLOJLWLILHZ 346.9658002584631 57.0703_19.0;58.0643_21.0;133.0324_11.2;139.0754_11.5;147.1144_10.2;149.1314_18.0;227.1291_12.4;243.1294_10.5;309.205_9.7;321.2108_292.4;322.2118_65.8;336.1857_41.4;337.1857_34.1;339.2202_999.0;340.2239_175.4;353.1952_11.2;354.1964_177.9 17 71 1480 1480_CNP0012490 0.8278545988167896 0.63325695149699 InChI=1S/C20H30O6/c1-10-11-3-4-12-18-6-5-13(22)17(2,8-21)14(18)16(24)20(25,26-9-18)19(12,7-11)15(10)23/h11-16,21-25H,1,3-9H2,2H3 712.0;1492.0;1492.0;1244.0;1404.0;1492.0;1492.0;1492.0;1392.0;1392.0;1244.0;1492.0;1168.0;1268.0;1404.0;1616.0;448.0;1404.0;1504.0;448.0 2 57.0703:[C][C][C][C];83.0856:[C][C][C]([C])[C]=[C];93.0697:[C]([C][C]([C])[C]=[C])[C];95.0853:[C]([C][C]([C])[C]=[C])[C];99.0446:[C][C][C]([C][C][O])[O];124.0492:C1(=[C])[C][C][C]([C]1[O])[C][O];139.0754:C1(=[C])[C]([C])[C][C]([C]1[O])[C][O];197.0764:[C]1[C][C]([C]([C])[C]2[C]([C]([O])O[C][C]12)[O])[O];209.1205:[C]1[C][C]2[C]C([C]1)([C](C2=[C])[O])[C]([C]([C])[O])[O];223.1305:C1(=[C])[C]([C])[C]C2([C]([C])[C]([C])[C]O[C]2[O])[C]1[O];227.1291:C1(=[C])[C]([C])[C]C([C][C])([C]1[O])C([C][O])([O])O[C];243.1294:[C]1[C][C](C([C])([C][O])[C]2[C]([C]([O])O[C]C12[C])[O])[O];309.205:[C]1[C][C](C([C])([C][O])[C]([C][O])[C]1[C]([C])[C]2[C][C]([C])C(=[C])[C]2[O])[O];321.2108:[C]1[C][C]2[C]C3([C]1C4([C][C][C]([C]([C])[C]4[C]([C]3[O])[O])[O])[C])[C](C2=[C])[O];322.2118:[C]1[C][C]2[C]C3([C]1C4([C][C][C]([C]([C])[C]4[C]([C]3[O])[O])[O])[C])[C](C2=[C])[O];327.2227:[C]1[C][C][C]C2([C]1C3([C][C][C](C([C])([C][O])[C]3[C]([C]2[O])[O])[O])[C])[C][O];336.1857:[C]1[C][C]2[C]C3([C]1C45[C][C][C]([C]([C])[C]5[C](C3([O])O[C]4)[O])[O])[C](C2=[C])[O];339.2202:[C]1[C][C](C([C])([C][O])[C]([C][O])C1([C][O])[C]([C])[C]2[C][C]([C])C(=[C])[C]2[O])[O];353.1952:[C]1[C][C]2[C]C3([C]1C45[C][C][C]([C]([C][O])[C]5[C](C3([O])O[C]4)[O])[O])[C](C2=[C])[O];354.1964:[C]1[C][C]2[C]C3([C]1C45[C][C][C](C([C])([C][O])[C]5[C](C3([O])O[C]4)[O])[O])[C]([C]2)[O] 366.20423868 CNP0144530 C20H30O6 57.0703:[C4H7+H]+H+;83.0856:[C6H9+H]+H+;93.0697:[C7H10-H]+;95.0853:[C7H10]+H+;99.0446:[C5H9O2-2H]+;124.0492:[C7H8O2]+;139.0754:[C8H10O2]+H+;197.0764:[C10H15O4-2H]+;209.1205:[C12H16O3]+H+;223.1305:[C13H17O3+H]+H+;227.1291:[C12H17O4+H]+H+;243.1294:[C12H19O5]+;309.205:[C18H27O4+H]+H+;321.2108:[C19H27O4+H]+H+;322.2118:[C19H27O4+2H]+H+;327.2227:[C18H28O5+2H]+H+;336.1857:[C19H26O5+H]+H+;339.2202:[C19H29O5+H]+H+;353.1952:[C19H27O6+H]+H+;354.1964:[C19H28O6+H]+H+ UHFFFAOYSA CFRRIIVIVFLEEZ 341.5078521222678 57.0703_19.0;83.0856_11.2;93.0697_11.5;95.0853_24.4;99.0446_11.0;124.0492_9.7;139.0754_11.5;197.0764_17.8;209.1205_10.7;223.1305_12.2;227.1291_12.4;243.1294_10.5;309.205_9.7;321.2108_292.4;322.2118_65.8;327.2227_12.9;336.1857_41.4;339.2202_999.0;353.1952_11.2;354.1964_177.9 20 71 1480 1480_CNP0144530 0.8242834432306799 0.6324981270089992 InChI=1S/C20H30O6/c1-10-11-6-12(22)13-18-5-3-4-17(2,8-21)14(18)16(24)20(25,26-9-18)19(13,7-11)15(10)23/h11-16,21-25H,1,3-9H2,2H3 712.0;1244.0;1144.0;1056.0;1256.0;1244.0;1404.0;1404.0;1392.0;1492.0;1492.0;1592.0;1168.0;1268.0;1404.0;1616.0;448.0;1308.0;1504.0;448.0 2 57.0703:[C]([C])[C][C];71.0844:[C]([C][C])[C][C];83.0856:[C]([C][C])[C]([C])[C];85.1005:[C]([C][C])[C]([C])[C];99.0446:[C]([C][C]([C])[C][O])[O];124.0492:C1(=[C])[C][C][C]([C]1[O])[C][O];139.0754:[C]12[C][C]([C][C]([C]1)[C]([C]2)[O])[O];197.0764:[C]1[C][C][C]2[C]O[C]([C]([C]2[C]1[C][O])[O])[O];209.1205:C1(=[C])[C]2[C][C]([C]([C]([C])[C][O])[C]([C]2)[C]1[O])[O];223.1305:[C]([C])[C]([C][O])[C]1[C]([C][C]2[C][C]1[C](C2=[C])[O])[O];227.1291:[C]([C])C1([C]O[C]([C]([C]1C([C])([C])[C][O])[O])[O])[C];243.1294:C1(=[C])[C]2[C][C]([C]C([C]2)([C]1[O])C([C][O])([O])O[C])[O];309.205:[C]([C])[C]([C]1[C]([C][C]2[C][C]1[C](C2=[C])[O])[O])[C]([C][O])C([C])([C])[C][O];321.2108:[C]1[C][C]C2([C])[C]3[C]([C][C]4[C]C3([C](C4=[C])[O])[C]([C]([C]2[C]1[C])[O])[O])[O];322.2118:[C]1[C][C]C2([C])[C]3[C]([C][C]4[C]C3([C](C4=[C])[O])[C]([C]([C]2[C]1[C])[O])[O])[O];327.2227:[C]1[C][C]C2([C])[C]3[C]([C][C][C]C3([C][O])[C]([C]([C]2C1([C])[C][O])[O])[O])[O];336.1857:[C]1[C][C]C23[C]OC([C]([C]2[C]1[C])[O])(C45[C][C]([C][C]([C]34)[O])C(=[C])[C]5[O])[O];339.2202:[C]([C])C([C][O])([C]1[C]([C][C]2[C][C]1[C](C2=[C])[O])[O])[C]([C][O])C([C])([C])[C][O];353.1952:[C]1[C][C]C23[C]OC([C]([C]2[C]1[C][O])[O])(C45[C][C]([C][C]([C]34)[O])C(=[C])[C]5[O])[O];354.1964:[C]1[C][C]C23[C]OC([C]([C]2C1([C])[C][O])[O])(C45[C][C]([C][C]([C]34)[O])[C][C]5[O])[O] 366.20423868 CNP0240085 C20H30O6 57.0703:[C4H6+2H]+H+;71.0844:[C5H9+H]+H+;83.0856:[C6H10]+H+;85.1005:[C6H10+2H]+H+;99.0446:[C5H9O2-2H]+;124.0492:[C7H8O2]+;139.0754:[C8H10O2]+H+;197.0764:[C10H15O4-2H]+;209.1205:[C12H16O3]+H+;223.1305:[C13H18O3]+H+;227.1291:[C12H19O4]+;243.1294:[C12H17O5+H]+H+;309.205:[C18H27O4+H]+H+;321.2108:[C19H27O4+H]+H+;322.2118:[C19H27O4+2H]+H+;327.2227:[C18H28O5+2H]+H+;336.1857:[C19H26O5+H]+H+;339.2202:[C19H29O5+H]+H+;353.1952:[C19H27O6+H]+H+;354.1964:[C19H28O6+H]+H+ UHFFFAOYSA RIUMTXABLIPQRZ 341.0986272090333 57.0703_19.0;71.0844_11.2;83.0856_11.2;85.1005_17.5;99.0446_11.0;124.0492_9.7;139.0754_11.5;197.0764_17.8;209.1205_10.7;223.1305_12.2;227.1291_12.4;243.1294_10.5;309.205_9.7;321.2108_292.4;322.2118_65.8;327.2227_12.9;336.1857_41.4;339.2202_999.0;353.1952_11.2;354.1964_177.9 20 71 1480 1480_CNP0240085 0.823909279624809 0.6319985487045292 InChI=1S/C18H30N4O2S/c1-14(2)17(23)22-6-4-18(24,5-7-22)15-13-25-16(19-15)12-21-10-8-20(3)9-11-21/h13-14,24H,4-12H2,1-3H3 753.0;1634.0;1148.0;610.0;610.0;2082.0;1982.0;1144.0;1491.0;1201.0;1506.0;1201.0;1534.0;610.0;1115.0;1186.0;1420.0;1286.0;1645.0;1285.0;710.0;610.0;1596.0;2128.0;405.0 2 56.9646:[n][c]s;57.0703:[C]([C])([C])[C];58.0643:[C][C][N][C];86.0959:[C][C]N([C])[C][C];97.9667:c([c]s)([C][O])[n];98.9747:c([c]s)([C][O])[n];110.9754:c1([c]s[c]n1)[C][O];139.0754:[C]1[C]C([C][C][N]1)(c([c])[n])[O];151.042:[C]([C])N([C])[C]c1n[c][c]s1;152.0001:c1([c]sc([C][N])n1)[C]([C])[O];159.1159:[C]([C][C]([C])[O])[N]C([C]([C])[C])=O;185.0486:[C]1[C]C([C][C]N1[C]=O)([c][c]s)[O];197.0764:[C]1[C]C([C][C][N]1)(c2[c]sc([C])n2)[O];208.0599:[C]1[C]C([C][C][N]1)(c2[c]sc([C][N])n2)[O];209.1205:[C]1[C]C([C][C]N1C([C]([C])[C])=O)(c([c])[n])[O];227.1291:[C][C]C([C][C])(c1[c]sc([C][N][C][C])n1)[O];243.1294:[C]1[C]C([C][C]N1C([C]([C])[C])=O)(c([c]s)[n])[O];305.2323:[C]1[C][C]([C][C]N1C([C]([C])[C])=O)[c]n[c][C]N2[C][C]N([C])[C][C]2;323.2437:[C]1[C]C([C][C]N1C([C]([C])[C])=O)([c]n[c][C]N2[C][C]N([C])[C][C]2)[O];336.1857:[C]1[C]C([C][C]N1C([C]([C])[C])=O)(c2[c]sc([C]N([C][C])[C][C])n2)[O];337.1857:[C]1[C]C([C][C]N1C([C]([C])[C])=O)(c2[c]sc([C]N([C][C])[C][C])n2)[O];339.2202:[C]([C]C([C])(c1[c]sc([C]N2[C][C]N([C])[C][C]2)n1)[O])[N][C][C]([C])[C];340.2239:[C]1[C]C([C][C]N1[C][C]([C])[C])([c]nc([C]N2[C][C]N([C])[C][C]2)s)[O];353.1952:[C]1[C]C([C][C]N1C([C]([C])[C])=O)(c2[c]sc([C]N3[C][C][N][C][C]3)n2)[O];354.1964:[C]([C]C([C])(c1[c]sc([C]N2[C][C]N([C])[C][C]2)n1)[O])[N]C([C]([C])[C])=O 366.2089472 CNP0007099 C18H30N4O2S 56.9646:[CNS-H]+;57.0703:[C4H7+H]+H+;58.0643:[C3H7N]+H+;86.0959:[C5H11N]+H+;97.9667:[C3H2NOS-2H]+;98.9747:[C3H2NOS-H]+;110.9754:[C4H2NOS-H]+;139.0754:[C7H10N2O]+H+;151.042:[C7H9N2S-2H]+;152.0001:[C6H6N2OS-2H]+;159.1159:[C8H14NO2+2H]+H+;185.0486:[C8H10NO2S]+H+;197.0764:[C9H12N2OS]+H+;208.0599:[C9H12N3OS-2H]+;209.1205:[C11H17N2O2]+;227.1291:[C11H16N2OS+2H]+H+;243.1294:[C11H17N2O2S+H]+H+;305.2323:[C17H27N4O+H]+H+;323.2437:[C17H29N4O2+H]+H+;336.1857:[C17H27N3O2S-H]+;337.1857:[C17H27N3O2S]+;339.2202:[C17H28N4OS+2H]+H+;340.2239:[C17H29N4OS+2H]+H+;353.1952:[C17H27N4O2S+H]+H+;354.1964:[C17H28N4O2S+H]+H+ UHFFFAOYSA QRRIWJWETXAITA 340.82921064230925 56.9646_20.5;57.0703_19.0;58.0643_21.0;86.0959_31.7;97.9667_31.7;98.9747_9.7;110.9754_68.2;139.0754_11.5;151.042_14.9;152.0001_12.4;159.1159_29.2;185.0486_10.0;197.0764_17.8;208.0599_11.7;209.1205_10.7;227.1291_12.4;243.1294_10.5;305.2323_36.5;323.2437_31.7;336.1857_41.4;337.1857_34.1;339.2202_999.0;340.2239_175.4;353.1952_11.2;354.1964_177.9 25 71 1480 1480_CNP0007099 0.8130343884244714 0.6317841008176647 InChI=1S/C20H30O6/c1-19(2)16(22)7-5-11-13(20(10-26-20)8-14(21)17(11)19)6-4-12(15-9-25-15)18(23)24-3/h4,11,13-17,21-22H,5-10H2,1-3H3 796.0;1256.0;1256.0;1056.0;1256.0;696.0;1056.0;796.0;796.0;708.0;1492.0;448.0;696.0;1180.0;1280.0;1256.0;1156.0;1144.0;460.0;1044.0;1616.0;1244.0;448.0 2 57.0703:[C]([C])([C])[C];71.0844:[C]([C])[C]([C])[C];83.0856:[C]([C])[C][C]([C])[C];85.1005:[C]([C])[C][C]([C])[C];95.018:C(=[C])([C]1[C]O1)[C]=O;99.0446:[C][C]=[C]C(=O)O[C];105.0695:[C]1[C][C][C]C([C])([C])[C]1;109.101:[C]1[C][C][C]C([C])([C])[C]1;124.0492:[C]1[C][C][C]([C]C21[C]O2)[O];139.0754:[C]1([C])[C][C][C]([C]C21[C]O2)[O];151.042:[C]([C]=[C]C(=O)O[C])[C][C]1[C]O1;197.0764:[C]([C]=C([C]1[C]O1)C(=O)O[C])[C][C]2[C]O2;208.0599:[C]([C]=C([C]1[C]O1)[C]=O)[C]C2([C][C][O])[C]O2;209.1205:[C]1[C][C]2[C]C3([C][C]([C]2[C]([C])[C]1[O])[O])[C]O3;223.1305:[C]1[C][C]2[C]([C])C3([C][C]([C]2[C]([C])[C]1[O])[O])[C]O3;227.1291:[C]([C]=C([C]O[C])C(=O)O[C])[C][C][C][C][C][O];309.205:[C]([C]=[C][C]1[C]O1)[C]2[C]3[C][C][C](C([C])([C])[C]3[C]([C]C42[C]O4)[O])[O];321.2108:[C]([C]=C([C][C])[C]=O)[C]1[C]2[C][C][C](C([C])([C])[C]2[C]([C]C31[C]O3)[O])[O];322.2118:[C]([C]=C([C][C])[C]=O)[C]1[C]2[C][C][C](C([C])([C])[C]2[C]([C]C31[C]O3)[O])[O];336.1857:[C]([C]=C([C]1[C]O1)[C]=O)[C]2[C]3[C][C][C](C([C])([C])[C]3[C]([C]C42[C]O4)[O])[O];339.2202:[C]([C]=C([C][C])C(=O)O[C])[C]1[C][C]([C]([C]C21[C]O2)[O])C([C])([C])[C]([C])[O];353.1952:[C]([C]=C([C]1[C]O1)C(=O)O[C])[C]2[C]3[C][C][C]([C]([C])[C]3[C]([C]C42[C]O4)[O])[O];354.1964:[C]([C]=C([C]1[C]O1)C(=O)O[C])[C]2[C][C]([C]([C]C32[C]O3)[O])C([C])([C])[C]([C])[O] 366.20423868 CNP0358415 C20H30O6 57.0703:[C4H6+2H]+H+;71.0844:[C5H8+2H]+H+;83.0856:[C6H10]+H+;85.1005:[C6H10+2H]+H+;95.018:[C5H3O2]+;99.0446:[C5H6O2]+H+;105.0695:[C8H11-2H]+;109.101:[C8H11+H]+H+;124.0492:[C7H9O2-H]+;139.0754:[C8H11O2]+;151.042:[C8H9O3-2H]+;197.0764:[C10H12O4]+H+;208.0599:[C11H11O4]+H+;209.1205:[C12H18O3-H]+;223.1305:[C13H20O3-H]+;227.1291:[C12H17O4+H]+H+;309.205:[C18H27O4+H]+H+;321.2108:[C19H27O4+H]+H+;322.2118:[C19H27O4+2H]+H+;336.1857:[C19H26O5+H]+H+;339.2202:[C19H28O5+2H]+H+;353.1952:[C19H27O6+H]+H+;354.1964:[C19H28O6+H]+H+ UHFFFAOYSA UBWLAGCFXARENL 340.7135614779975 57.0703_19.0;71.0844_11.2;83.0856_11.2;85.1005_17.5;95.018_22.2;99.0446_11.0;105.0695_11.2;109.101_21.0;124.0492_9.7;139.0754_11.5;151.042_14.9;197.0764_17.8;208.0599_11.7;209.1205_10.7;223.1305_12.2;227.1291_12.4;309.205_9.7;321.2108_292.4;322.2118_65.8;336.1857_41.4;339.2202_999.0;353.1952_11.2;354.1964_177.9 23 71 1480 1480_CNP0358415 0.8226783599714008 0.6165309826400033 InChI=1S/C20H30O6/c1-9-10-4-5-11-18-8-26-20(25,19(11,14(9)22)15(10)23)16(24)13(18)17(2,3)7-6-12(18)21/h10-16,21-25H,1,4-8H2,2-3H3 712.0;696.0;696.0;1156.0;1504.0;1492.0;1244.0;1392.0;1392.0;1392.0;1492.0;1392.0;1492.0;1404.0;1404.0;1392.0;1616.0;696.0;1308.0;1504.0;448.0 2 57.0703:[C]([C])([C])[C];71.0844:[C]([C])[C]([C])[C];83.0856:[C]([C][C])[C]([C])[C];85.1005:[C]([C])C([C])([C])[C];99.0446:C(=[C])([C][C][O])[C][O];124.0492:C1(=[C])[C][C]([C]([C])[C]1[O])[O];139.0754:[C]1[C][C]2[C][C]([C]([C]1)[C]2[O])[O];185.0486:C1(=[C])[C][C]([C]([C]1[O])C([C][O])([O])[O])[O];197.0764:[C]1[C][C]([C]2[C]O[C]([C]([C]2[C]1[C])[O])[O])[O];209.1205:[C]1[C][C]2C(=[C])[C]([C]([C]1[C][C]([C])[O])[C]2[O])[O];223.1305:[C]1[C][C]2C(=[C])[C]([C]([C]1[C][C]([C][C])[O])[C]2[O])[O];227.1291:[C]1[C][C](C2([C]O[C]([C]([C]2C1([C])[C])[O])[O])[C])[O];243.1294:C1(=[C])[C]([C])[C](C([C][C])([C]1[O])C([C][O])([O])O[C])[O];309.205:[C]1[C][C]([C]([C]([C])[C]2[C](C(=[C])[C]([C])[C]2[O])[O])[C]([C][O])C1([C])[C])[O];321.2108:[C]1[C][C](C([C])([C]([C])[C]2[C](C(=[C])[C]([C])[C]2[O])[O])[C]([C][O])C1([C])[C])[O];322.2118:[C]1[C][C](C([C])([C]([C])[C]2[C](C(=[C])[C]([C])[C]2[O])[O])[C]([C][O])C1([C])[C])[O];327.2227:[C]1[C][C][C](C2([C]1C3([C])[C]([C][C]C([C])([C])[C]3[C]([C]2[O])[O])[O])[C][O])[O];336.1857:[C]1[C][C]2C(=[C])[C](C3([C]1[C]4[C]OC3([C]([C]4C([C])([C])[C][C])[O])[O])[C]2[O])[O];339.2202:[C]1[C][C](C([C][O])([C]([C])[C]2[C](C(=[C])[C]([C])[C]2[O])[O])[C]([C][O])C1([C])[C])[O];353.1952:[C]1[C][C]2C(=[C])[C](C3([C]1C45[C]OC3([C]([C]5[C]([C])[C][C][C]4[O])[O])[O])[C]2[O])[O];354.1964:[C]1[C][C]2[C][C](C3([C]1C45[C]OC3([C]([C]5C([C])([C])[C][C][C]4[O])[O])[O])[C]2[O])[O] 366.20423868 CNP0148094 C20H30O6 57.0703:[C4H8]+H+;71.0844:[C5H10]+H+;83.0856:[C6H9+H]+H+;85.1005:[C6H11+H]+H+;99.0446:[C5H7O2]+;124.0492:[C7H8O2]+;139.0754:[C8H10O2]+H+;185.0486:[C8H10O5-H]+;197.0764:[C10H15O4-2H]+;209.1205:[C12H16O3]+H+;223.1305:[C13H18O3]+H+;227.1291:[C12H19O4]+;243.1294:[C12H17O5+H]+H+;309.205:[C18H27O4+H]+H+;321.2108:[C19H29O4]+;322.2118:[C19H29O4]+H+;327.2227:[C18H28O5+2H]+H+;336.1857:[C19H28O5]+;339.2202:[C19H29O5+H]+H+;353.1952:[C19H27O6+H]+H+;354.1964:[C19H28O6+H]+H+ UHFFFAOYSA XWWQJYXCACMZIO 332.48773842985514 57.0703_19.0;71.0844_11.2;83.0856_11.2;85.1005_17.5;99.0446_11.0;124.0492_9.7;139.0754_11.5;185.0486_10.0;197.0764_17.8;209.1205_10.7;223.1305_12.2;227.1291_12.4;243.1294_10.5;309.205_9.7;321.2108_292.4;322.2118_65.8;327.2227_12.9;336.1857_41.4;339.2202_999.0;353.1952_11.2;354.1964_177.9 21 71 1480 1480_CNP0148094 0.8161761245249868 0.6161313182076984 InChI=1S/C20H30O6/c1-9-10-4-5-11-18-7-6-12(21)17(2,3)13(18)16(24)20(25,26-8-18)19(11,14(9)22)15(10)23/h10-16,21-25H,1,4-8H2,2-3H3 712.0;1256.0;1256.0;1504.0;1056.0;1256.0;1244.0;1404.0;1392.0;1392.0;1492.0;1392.0;1492.0;1404.0;1404.0;1392.0;1616.0;696.0;1308.0;1504.0;448.0 2 57.0703:[C]([C])([C])[C];71.0844:[C]([C])[C]([C])[C];83.0856:[C][C][C][C]([C])[C];85.1005:[C][C][C][C]([C])[C];99.0446:C(=[C])([C][C][O])[C][O];124.0492:C1(=[C])[C][C]([C]([C])[C]1[O])[O];139.0754:[C]1[C][C]2[C][C]([C]([C]1)[C]2[O])[O];185.0486:C1(=[C])[C][C]([C]([C]1[O])C([C][O])([O])[O])[O];197.0764:[C]1[C][C]([C]([C])[C]2[C]([C]([O])O[C][C]12)[O])[O];209.1205:[C]1[C][C]2C(=[C])[C]([C]([C]1[C]([C])[C][O])[C]2[O])[O];223.1305:[C]1[C][C]2C(=[C])[C]([C]([C]1[C][C][C][C][O])[C]2[O])[O];227.1291:[C]1[C][C](C([C])([C])[C]2[C]([C]([O])O[C]C12[C])[O])[O];243.1294:C1(=[C])[C]([C])[C](C([C][C])([C]1[O])C([C][O])([O])O[C])[O];309.205:[C]1[C][C](C([C])([C])[C]([C][O])[C]1[C]([C])[C]2[C](C(=[C])[C]([C])[C]2[O])[O])[O];321.2108:[C]1[C][C](C([C])([C])[C]([C][O])C1([C])[C]([C])[C]2[C](C(=[C])[C]([C])[C]2[O])[O])[O];322.2118:[C]1[C][C](C([C])([C])[C]([C][O])C1([C])[C]([C])[C]2[C](C(=[C])[C]([C])[C]2[O])[O])[O];327.2227:[C]1[C][C][C](C2([C]1C3([C][C][C](C([C])([C])[C]3[C]([C]2[O])[O])[O])[C])[C][O])[O];336.1857:[C]1[C][C]2C(=[C])[C](C3([C]1C4([C][C])[C]OC3([C]([C]4[C]([C])[C])[O])[O])[C]2[O])[O];339.2202:[C]1[C][C](C([C])([C])[C]([C][O])C1([C][O])[C]([C])[C]2[C](C(=[C])[C]([C])[C]2[O])[O])[O];353.1952:[C]1[C][C]2C(=[C])[C](C3([C]1C45[C][C][C]([C]([C])[C]5[C](C3([O])O[C]4)[O])[O])[C]2[O])[O];354.1964:[C]1[C][C]2[C][C](C3([C]1C45[C][C][C](C([C])([C])[C]5[C](C3([O])O[C]4)[O])[O])[C]2[O])[O] 366.20423868 CNP0176746 C20H30O6 57.0703:[C4H6+2H]+H+;71.0844:[C5H8+2H]+H+;83.0856:[C6H10]+H+;85.1005:[C6H10+2H]+H+;99.0446:[C5H7O2]+;124.0492:[C7H8O2]+;139.0754:[C8H10O2]+H+;185.0486:[C8H10O5-H]+;197.0764:[C10H15O4-2H]+;209.1205:[C12H16O3]+H+;223.1305:[C13H18O3]+H+;227.1291:[C12H19O4]+;243.1294:[C12H17O5+H]+H+;309.205:[C18H27O4+H]+H+;321.2108:[C19H29O4]+;322.2118:[C19H29O4]+H+;327.2227:[C18H28O5+2H]+H+;336.1857:[C19H28O5]+;339.2202:[C19H29O5+H]+H+;353.1952:[C19H27O6+H]+H+;354.1964:[C19H28O6+H]+H+ UHFFFAOYSA BDIUYSBMOSKSHL 332.272204211836 57.0703_19.0;71.0844_11.2;83.0856_11.2;85.1005_17.5;99.0446_11.0;124.0492_9.7;139.0754_11.5;185.0486_10.0;197.0764_17.8;209.1205_10.7;223.1305_12.2;227.1291_12.4;243.1294_10.5;309.205_9.7;321.2108_292.4;322.2118_65.8;327.2227_12.9;336.1857_41.4;339.2202_999.0;353.1952_11.2;354.1964_177.9 21 71 1480 1480_CNP0176746 0.8163367331766122 0.6119006060586285 InChI=1S/C20H30O6/c1-9-10-6-11(21)13-18-8-26-20(25,19(13,7-10)15(9)23)16(24)14(18)17(2,3)5-4-12(18)22/h10-16,21-25H,1,4-8H2,2-3H3 712.0;696.0;696.0;1156.0;1492.0;1244.0;1392.0;1392.0;1392.0;1492.0;1492.0;1504.0;1404.0;1404.0;1404.0;1616.0;696.0;1308.0;1504.0;448.0 2 57.0703:[C]([C])([C])[C];71.0844:[C]([C])[C]([C])[C];83.0856:[C]([C][C])[C]([C])[C];85.1005:[C]([C])C([C])([C])[C];99.0446:[C][C][C]([C][C][O])[O];124.0492:C1(=[C])[C][C][C]([C]1[O])[C][O];139.0754:[C]12[C][C]([C][C]([C]1)[C]([C]2)[O])[O];197.0764:[C]1[C][C]([C]2[C]O[C]([C]([C]2[C]1[C])[O])[O])[O];209.1205:C1(=[C])[C]2[C][C]([C]([C][C]([C])[O])[C]([C]2)[C]1[O])[O];223.1305:[C][C][C]([C][C]1[C]([C][C]2[C][C]1[C](C2=[C])[O])[O])[O];227.1291:[C]([C])(C1([C]O[C]([C]([C]1C([C])([C])[C])[O])[O])[C])[O];243.1294:C1(=[C])[C]2[C][C]([C]C([C]2)([C]1[O])C([C][O])([O])O[C])[O];309.205:C1(=[C])[C]2[C][C]([C]([C]([C]([C])[O])[C]([C][O])C([C])([C])[C])[C]([C]2)[C]1[O])[O];321.2108:C1(=[C])[C]2[C][C]([C](C([C])([C]([C])[O])[C]([C][O])C([C])([C])[C])[C]([C]2)[C]1[O])[O];322.2118:C1(=[C])[C]2[C][C]([C](C([C])([C]([C])[O])[C]([C][O])C([C])([C])[C])[C]([C]2)[C]1[O])[O];327.2227:[C]1[C][C](C2([C])[C]3[C]([C][C][C]C3([C][O])[C]([C]([C]2C1([C])[C])[O])[O])[O])[O];336.1857:[C]1[C][C](C23[C]OC([C]([C]2C1([C])[C])[O])(C4([C][C]([C])C(=[C])[C]4[O])[C]3)[O])[O];339.2202:C1(=[C])[C]2[C][C]([C](C([C][O])([C]([C])[O])[C]([C][O])C([C])([C])[C])[C]([C]2)[C]1[O])[O];353.1952:[C]1[C][C](C23[C]OC([C]([C]2[C]1[C])[O])(C45[C][C]([C][C]([C]34)[O])C(=[C])[C]5[O])[O])[O];354.1964:[C]1[C][C](C23[C]OC([C]([C]2C1([C])[C])[O])(C45[C][C]([C][C]([C]34)[O])[C][C]5[O])[O])[O] 366.20423868 CNP0175783 C20H30O6 57.0703:[C4H8]+H+;71.0844:[C5H10]+H+;83.0856:[C6H9+H]+H+;85.1005:[C6H11+H]+H+;99.0446:[C5H8O2-H]+;124.0492:[C7H8O2]+;139.0754:[C8H10O2]+H+;197.0764:[C10H15O4-2H]+;209.1205:[C12H16O3]+H+;223.1305:[C13H18O3]+H+;227.1291:[C12H19O4]+;243.1294:[C12H17O5+H]+H+;309.205:[C18H27O4+H]+H+;321.2108:[C19H29O4]+;322.2118:[C19H29O4]+H+;327.2227:[C18H28O5+2H]+H+;336.1857:[C19H28O5]+;339.2202:[C19H29O5+H]+H+;353.1952:[C19H27O6+H]+H+;354.1964:[C19H28O6+H]+H+ UHFFFAOYSA DSHJJLKUJOADCV 329.9906320702891 57.0703_19.0;71.0844_11.2;83.0856_11.2;85.1005_17.5;99.0446_11.0;124.0492_9.7;139.0754_11.5;197.0764_17.8;209.1205_10.7;223.1305_12.2;227.1291_12.4;243.1294_10.5;309.205_9.7;321.2108_292.4;322.2118_65.8;327.2227_12.9;336.1857_41.4;339.2202_999.0;353.1952_11.2;354.1964_177.9 20 71 1480 1480_CNP0175783 0.8134050557663927 0.607817021759712 InChI=1S/C20H30O6/c1-9-10-7-11(21)12-18-6-4-5-17(2,3)13(18)16(24)20(25,26-8-18)19(12,14(9)22)15(10)23/h10-16,21-25H,1,4-8H2,2-3H3 712.0;696.0;696.0;796.0;1504.0;696.0;1404.0;1392.0;1392.0;1492.0;1392.0;1392.0;1492.0;1404.0;1404.0;1392.0;1392.0;1616.0;696.0;1392.0;1504.0;448.0 2 57.0703:[C]([C])([C])[C];71.0844:[C]([C])[C]([C])[C];83.0856:[C]([C][C])[C]([C])[C];85.1005:[C]([C][C])[C]([C])[C];95.0853:[C]([C][C][C])[C]([C])[C];97.1009:[C]([C][C])C([C])([C])[C];99.0446:C(=[C])([C][C][O])[C][O];109.101:[C]([C])[C][C]C([C])([C])[C];124.0492:C1(=[C])[C][C]([C]([C])[C]1[O])[O];139.0754:C1(=[C])[C]([C])[C]([C]([C])[C]1[O])[O];185.0486:C1(=[C])[C][C]([C]([C]1[O])C([C][O])([O])[O])[O];197.0764:C1(=[C])[C]2[C][C]([C]C([C]1[O])([C]2[O])[C][O])[O];209.1205:[C]([C])[C][C]1[C]([C][C]2C(=[C])[C]([C]1[C]2[O])[O])[O];223.1305:[C]([C])C12[C]OC([C]([C]1C([C])([C])[C])[O])([C][C]2)[O];309.205:[C]([C])[C]([C]1[C]([C][C]2C(=[C])[C]([C]1[C]2[O])[O])[O])[C]([C][O])C([C])([C])[C];321.2108:[C]([C])C([C])([C]1[C]([C][C]2C(=[C])[C]([C]1[C]2[O])[O])[O])[C]([C][O])C([C])([C])[C];322.2118:[C]([C])C([C])([C]1[C]([C][C]2C(=[C])[C]([C]1[C]2[O])[O])[O])[C]([C][O])C([C])([C])[C];327.2227:[C]1[C][C]C2([C])[C]3[C]([C][C][C](C3([C][O])[C]([C]([C]2C1([C])[C])[O])[O])[O])[O];336.1857:[C]1[C][C]C23[C]OC([C]([C]2C1([C])[C])[O])(C4([C]3)[C](C(=[C])[C]([C])[C]4[O])[O])[O];339.2202:[C]([C])C([C][O])([C]1[C]([C][C]2C(=[C])[C]([C]1[C]2[O])[O])[O])[C]([C][O])C([C])([C])[C];353.1952:[C]1[C][C]C23[C]OC([C]([C]2[C]1[C])[O])(C45[C]3[C]([C][C](C(=[C])[C]4[O])[C]5[O])[O])[O];354.1964:[C]1[C][C]C23[C]OC([C]([C]2C1([C])[C])[O])(C45[C]3[C]([C][C]([C][C]4[O])[C]5[O])[O])[O] 366.20423868 CNP0118669 C20H30O6 57.0703:[C4H8]+H+;71.0844:[C5H10]+H+;83.0856:[C6H12-H]+;85.1005:[C6H12]+H+;95.0853:[C7H12-H]+;97.1009:[C7H13]+;99.0446:[C5H7O2]+;109.101:[C8H13]+;124.0492:[C7H8O2]+;139.0754:[C8H10O2]+H+;185.0486:[C8H10O5-H]+;197.0764:[C10H13O4]+;209.1205:[C12H16O3]+H+;223.1305:[C13H19O3]+;309.205:[C18H27O4+H]+H+;321.2108:[C19H29O4]+;322.2118:[C19H29O4]+H+;327.2227:[C18H28O5+2H]+H+;336.1857:[C19H28O5]+;339.2202:[C19H29O5+H]+H+;353.1952:[C19H27O6+H]+H+;354.1964:[C19H28O6+H]+H+ UHFFFAOYSA AOQMHHBFIJHEPD 327.7884042075132 57.0703_19.0;71.0844_11.2;83.0856_11.2;85.1005_17.5;95.0853_24.4;97.1009_10.5;99.0446_11.0;109.101_21.0;124.0492_9.7;139.0754_11.5;185.0486_10.0;197.0764_17.8;209.1205_10.7;223.1305_12.2;309.205_9.7;321.2108_292.4;322.2118_65.8;327.2227_12.9;336.1857_41.4;339.2202_999.0;353.1952_11.2;354.1964_177.9 22 71 1480 1480_CNP0118669 0.8122370932882165 0.5963651375134656 InChI=1S/C20H30O6/c1-6-7-17(25-14(2)21)13-18(26-15(3)22)10-8-16-9-11-19(23-4)20(12-16)24-5/h9,11-12,17-18H,6-8,10,13H2,1-5H3 1224.0;708.0;708.0;1672.0;708.0;1191.0;1784.0;1572.0;460.0;796.0;1303.0;808.0;2167.0;460.0;448.0;2067.0;2167.0;448.0 2 57.0703:[C]([C])[C][C];71.0844:[C]([C])[C][C][C];95.018:c([c])(c([c])O[C])[O];99.0446:[C]([C])[C]OC([C])=O;124.0492:[c]1[c][c][c]c(c1[O])O[C];139.0754:[c]1[c][c][c]c(c1O[C])O[C];197.0764:[C]([C][c])[C]([C][C]OC([C])=O)OC([C])=O;209.1205:[C]([C]c1[c][c]c(c([c]1)O[C])O[C])[C]([C])[O];223.1305:[C]([C]c1[c][c]c(c([c]1)O[C])O[C])[C]O[C][C];227.1291:[C]([C])[C]([C][C]([C][C][c])OC([C])=O)OC([C])=O;309.205:[C]([C])[C][C][C][C]([C][C]c1[c][c]c(c([c]1)O[C])O[C])OC([C])=O;321.2108:[C]([C])[C][C]([C][C]([C][C]c1[c][c][c]c([c]1)O[C])OC([C])=O)O[C][C];327.2227:[C]([C])[C][C]([C][C]([C][C][c][c]c([c]O[C])O[C])OC([C])=O)O[C][C];336.1857:[C]([C])[C][C]([C][C]([C][C]c1[c][c][c]c([c]1)O[C])OC([C])=O)OC([C])=O;339.2202:[C]([C])[C][C]([C][C]([C][C][c][c]c(c([c])O[C])O[C])OC([C])=O)O[C][C];340.2239:[C]([C])[C][C]([C][C]([C][C][c][c]c(c([c])O[C])O[C])OC([C])=O)O[C][C];353.1952:[C]([C])[C]([C][C]([C][C]c1[c][c]c(c([c]1)O[C])O[C])OC([C])=O)OC([C])=O;354.1964:[C]([C])[C][C]([C][C]([C][C][c][c]c(c([c])O[C])O[C])OC([C])=O)OC([C])=O 366.20423868 CNP0358962 C20H30O6 57.0703:[C4H8]+H+;71.0844:[C5H10]+H+;95.018:[C5H5O2-2H]+;99.0446:[C5H8O2-H]+;124.0492:[C7H6O2+H]+H+;139.0754:[C8H9O2+H]+H+;197.0764:[C10H14O4-H]+;209.1205:[C12H16O3]+H+;223.1305:[C13H17O3+H]+H+;227.1291:[C12H18O4]+H+;309.205:[C18H27O4+H]+H+;321.2108:[C19H26O4+2H]+H+;327.2227:[C18H28O5+2H]+H+;336.1857:[C19H26O5+H]+H+;339.2202:[C19H29O5+H]+H+;340.2239:[C19H29O5+2H]+H+;353.1952:[C19H27O6+H]+H+;354.1964:[C19H29O6]+H+ UHFFFAOYSA RZUBQNIFCCXJPU 321.6125408672953 57.0703_19.0;71.0844_11.2;95.018_22.2;99.0446_11.0;124.0492_9.7;139.0754_11.5;197.0764_17.8;209.1205_10.7;223.1305_12.2;227.1291_12.4;309.205_9.7;321.2108_292.4;327.2227_12.9;336.1857_41.4;339.2202_999.0;340.2239_175.4;353.1952_11.2;354.1964_177.9 18 71 1480 1480_CNP0358962 0.8489553436270382 0.5588385154215423 InChI=1S/C18H30N4O2S/c1-21-18(10-17(20-21)13-5-3-4-6-13)16-12-22-8-7-14(16)9-15(22)11-19-25(2,23)24/h10,13-16,19H,3-9,11-12H2,1-2H3 753.0;696.0;1101.0;448.0;1325.0;1325.0;1225.0;1747.0;1225.0;1848.0;1674.0;1774.0;794.0;1022.0;1375.0;1946.0;1630.0;1530.0;1406.0;372.0 2 57.0703:[C]([C][C])[C];58.0643:[C]([C])[C][N];71.0844:[C]1[C][C][C][C]1;83.0856:[C]1[C][C][C]([C]1)[c];93.0697:[C]1[C][C][C]([C]1)[c][c];95.0853:[C]1[C][C][C]([C]1)[c][c];105.0695:[C]1[C][C][C]([C]1)[c][c][c];109.101:[C]1[C][C][C]([C]1)[c][c][c];147.1144:[C]1[C][C]2[C][C]([C])N1[C][C]2[c][c];149.1314:[C]1[C][C]2[C][C]([C])N1[C][C]2[c][c];151.042:[C]([C])([C][N]S([C])(=O)=O)[N];227.1291:[C]1[C][C]2[C][C]([C][N]S([C])=O)N1[C][C]2[c][c];243.1294:[C]1[C][C]2[C][C]([C][N]S([C])(=O)=O)N1[C][C]2[c][c];309.205:[C]1[C][C][C]([C]1)[c][c][c][C]2[C]N3[C][C][C]2[C][C]3[C][N]S([C])=O;336.1857:[C]1[C][C][C]([C]1)c2[c]c([C]3[C]N4[C][C][C]3[C][C]4[C][N][S]=O)n([C])n2;337.1857:[C]1[C][C][C]([C]1)c([c][c][C]2[C]N3[C][C][C]2[C][C]3[C][N]S([C])(=O)=O)[n];339.2202:[C]1[C][C][C]([C]1)c2[c]c([C]3[C][N][C]([C][C]3[C])[C][N]S([C])=O)n([C])n2;340.2239:[C]1[C][C][C]([C]1)[c]nn([C])[c][C]2[C]N3[C][C][C]2[C][C]3[C][N]S([C])=O;353.1952:[C]1[C][C][C]([C]1)c2[c]c([C]3[C]N4[C][C][C]3[C][C]4[C][N][S](=O)=O)n([C])n2;354.1964:[C]1[C][C][C]([C]1)c2[c]c([C]3[C][N][C]([C][C]3[C])[C][N]S([C])(=O)=O)n([C])n2 366.2089472 CNP0011368 C18H30N4O2S 57.0703:[C4H8]+H+;58.0643:[C3H6N+H]+H+;71.0844:[C5H9+H]+H+;83.0856:[C6H9+H]+H+;93.0697:[C7H10-H]+;95.0853:[C7H10]+H+;105.0695:[C8H10-H]+;109.101:[C8H10+2H]+H+;147.1144:[C10H14N-H]+;149.1314:[C10H14N]+H+;151.042:[C4H9N2O2S+H]+H+;227.1291:[C11H18N2OS]+H+;243.1294:[C11H18N2O2S]+H+;309.205:[C17H27N2OS+H]+H+;336.1857:[C17H27N4OS]+H+;337.1857:[C17H27N3O2S]+;339.2202:[C17H28N4OS+2H]+H+;340.2239:[C17H29N4OS+2H]+H+;353.1952:[C17H27N4O2S+H]+H+;354.1964:[C17H28N4O2S+H]+H+ UHFFFAOYSA OXISCWNJCVOSOZ 301.37488523995285 57.0703_19.0;58.0643_21.0;71.0844_11.2;83.0856_11.2;93.0697_11.5;95.0853_24.4;105.0695_11.2;109.101_21.0;147.1144_10.2;149.1314_18.0;151.042_14.9;227.1291_12.4;243.1294_10.5;309.205_9.7;336.1857_41.4;337.1857_34.1;339.2202_999.0;340.2239_175.4;353.1952_11.2;354.1964_177.9 20 71 1480 1480_CNP0011368 0.7770387129893722 0.5561453050405596 InChI=1S/C21H26N4O2/c1-2-17-15-25(21(27)19-6-4-9-23-14-19)10-7-18(17)11-20(26)24-13-16-5-3-8-22-12-16/h3-6,8-9,12,14,17-18H,2,7,10-11,13,15H2,1H3,(H,24,26) 753.0;653.0;1101.0;1101.0;1001.0;1101.0;1101.0;796.0;1673.0;1158.0;958.0;853.0;1773.0;1158.0;2167.0;753.0;908.0;1574.0;1772.0;1596.0;2167.0;2652.0;448.0 2 57.0703:[C]([C])[C][C];58.0643:[C]([C])[N][C];71.0844:[C]([C])[C]([C])[C];83.0856:[C]([C])[C]([C])[C][C];85.1005:[C]([C])[C]([C])[C][C];86.0959:[C]([C])[C][C][N][C];95.018:[c]([c][n])[C]N=[C][O];95.0853:[C]([C])[C]([C])[C][C][C];97.1009:[C]([C])[C]([C])[C][C][C];99.0446:[c]([c][n])[C]N=[C][O];109.101:[C]([C])[C]([C])[C]([C][C])[C];133.0324:[c]1[c][c]n[c]c1C([N][C])=O;139.0754:c([c])([c]n[c])[C]N=C([C])[O];209.1205:[C]([C])[C]1[C]N([C][C][C]1[C]C(=N[C])[O])[C]=O;243.1294:[c]1[c][c]n[c]c1[C]N=C([C][C]2[C][C][N][C][C]2[C])[O];327.2227:[C]([C])[C]1[C]N([C][C][C]1[C]C(=N[C][c][c]n[c])[O])[C]c2[c][c][c]n[c]2;336.1857:[c]1[c][c]n[c]c1[C]N=[C][C][C]2[C][C]N([C][C]2[C])C(c3[c][c][c]n[c]3)=O;337.1857:[c]([c][c])c([c])[C]N=C([C][C]1[C][C]N([C][C]1[C])C(c2[c][c][c]n[c]2)=O)[O];339.2202:[C]([C])[C]([C][N][C]c1[c][c][c]n[c]1)[C]([C])[C]C(=N[C]c2[c][c][c]n[c]2)[O];340.2239:[C]([C])[C]1[C]N([C][C][C]1[C]C(=N[C]c([c])[c]n[c])[O])[C]c2[c][c][c]n[c]2;341.2319:[C]([C])[C]1[C]N([C][C][C]1[C]C(=N[C]c([c][c][c])[c])[O])C(c([c][c][c])[c])=O;353.1952:[c]1[c][c]n[c]c1[C]N=C([C][C]2[C][C]N([C][C]2[C])C(c3[c][c][c]n[c]3)=O)[O];354.1964:[C]([C])[C]([C][N]C(c1[c][c][c]n[c]1)=O)[C]([C])[C]C(=N[C]c2[c][c][c]n[c]2)[O] 366.205576072 CNP0191975 C21H26N4O2 57.0703:[C4H8]+H+;58.0643:[C3H6N+H]+H+;71.0844:[C5H9+H]+H+;83.0856:[C6H11]+;85.1005:[C6H11+H]+H+;86.0959:[C5H10N+H]+H+;95.018:[C4H4N2O-H]+;95.0853:[C7H13-2H]+;97.1009:[C7H13]+;99.0446:[C4H4N2O+2H]+H+;109.101:[C8H15-2H]+;133.0324:[C7H6N2O-H]+;139.0754:[C7H8N2O+2H]+H+;209.1205:[C11H18N2O2-H]+;243.1294:[C14H19N3O-2H]+;327.2227:[C19H24N4O+2H]+H+;336.1857:[C20H21N4O+2H]+H+;337.1857:[C20H23N3O2]+;339.2202:[C20H24N4O+2H]+H+;340.2239:[C20H25N4O+2H]+H+;341.2319:[C21H26N2O2+2H]+H+;353.1952:[C20H23N4O2+H]+H+;354.1964:[C20H24N4O2+H]+H+ UHFFFAOYSA PFOLWOAVXZMJHY 299.92246929671126 57.0703_19.0;58.0643_21.0;71.0844_11.2;83.0856_11.2;85.1005_17.5;86.0959_31.7;95.018_22.2;95.0853_24.4;97.1009_10.5;99.0446_11.0;109.101_21.0;133.0324_11.2;139.0754_11.5;209.1205_10.7;243.1294_10.5;327.2227_12.9;336.1857_41.4;337.1857_34.1;339.2202_999.0;340.2239_175.4;341.2319_29.2;353.1952_11.2;354.1964_177.9 23 71 1480 1480_CNP0191975 0.7747746654171657 0.5018849836016956 InChI=1S/C21H26N4O2/c1-13-22-7-6-15(25-13)8-17-18(12-26)21(27)9-20(17)24-11-14-10-23-19-5-3-2-4-16(14)19/h2-7,10,17-18,20-21,23-24,26-27H,8-9,11-12H2,1H3 796.0;796.0;1144.0;1773.0;696.0;753.0;696.0;1573.0;1201.0;1730.0;448.0;1325.0;1630.0;2552.0;2652.0;448.0 2 58.0643:[C]([C])[N][C];91.0545:[c]1[c][c]c([c])[c][c]1;99.0446:[C]([C][O])[C]([C][C])[O];105.0695:[c]1[c][c]c([c][C])[c][c]1;139.0754:[c][C][C]1[C]([C][O])[C]([C][C]1)[O];159.1159:[C]1([C])[C]([C][O])[C]([C][C]1[N][C])[O];209.1205:[c]1[c]c([C][C][C]([C][O])[C]([C])[O])nc([C])n1;223.1305:[c]1[c]c([C][C]2[C]([C][O])[C]([C][C]2[N])[O])n[c]n1;227.1291:[c]1[c][c]c2c([c]nc2[c]1)[C][N][C]3[C][C]([C][C]3)[O];243.1294:[c]1[c]c([C][C]2[C][C]([C][C]2[N][C][c][c])[O])nc([C])n1;336.1857:[c]1[c][c]c2c([c]nc2[c]1)[C][N][C]3[C][C]([C][C]3[C]c4[c][c]nc([C])n4)[O];337.1857:[c]1[c][c]c([c][C][N][C]2[C][C]([C]([C][O])[C]2[C]c3[c][c]nc([C])n3)[O])[c][c]1;339.2202:[c]1[c][c]c(c([c])[C][N][C]2[C][C]([C]([C][O])[C]2[C]c([c][c])n[c][C])[O])[c][c]1;340.2239:[c]1[c][c]c(c([c])[C][N][C]2[C][C]([C]([C][O])[C]2[C]c([c][c])n[c][C])[O])[c][c]1;353.1952:[c]1[c][c]c2c([c]nc2[c]1)[C][N][C]3[C][C]([C]([C][O])[C]3[C]c4[c][c]n[c]n4)[O];354.1964:[c]1[c][c]c2c([c]nc2[c]1)[C][N][C][C]([C]c3[c][c]nc([C])n3)[C]([C][O])[C][O] 366.205576072 CNP0101009 C21H26N4O2 58.0643:[C3H6N+H]+H+;91.0545:[C7H4+2H]+H+;99.0446:[C5H9O2-2H]+;105.0695:[C8H6+2H]+H+;139.0754:[C8H12O2-H]+;159.1159:[C8H15NO2+H]+H+;209.1205:[C11H16N2O2]+H+;223.1305:[C11H15N3O2+H]+H+;227.1291:[C14H15N2O]+;243.1294:[C14H17N3O]+;336.1857:[C20H22N4O+H]+H+;337.1857:[C20H24N3O2-H]+;339.2202:[C21H25N2O2+H]+H+;340.2239:[C21H25N2O2+2H]+H+;353.1952:[C20H23N4O2+H]+H+;354.1964:[C20H24N4O2+H]+H+ UHFFFAOYSA YKYVGWHRVGEJOS 270.66053101676744 58.0643_21.0;91.0545_9.7;99.0446_11.0;105.0695_11.2;139.0754_11.5;159.1159_29.2;209.1205_10.7;223.1305_12.2;227.1291_12.4;243.1294_10.5;336.1857_41.4;337.1857_34.1;339.2202_999.0;340.2239_175.4;353.1952_11.2;354.1964_177.9 16 71 1480 1480_CNP0101009 0.7560663158332147 0.4859438536217801 InChI=1S/C20H30O6/c1-3-5-11-23-13-15-25-19(21)17-9-7-8-10-18(17)20(22)26-16-14-24-12-6-4-2/h7-10H,3-6,11-16H2,1-2H3 1224.0;360.0;720.0;1584.0;808.0;896.0;448.0;1584.0;1684.0;1684.0;1584.0;2167.0;1091.0;720.0;1784.0;2067.0;2167.0;920.0;448.0 2 57.0703:[C]([C])[C][C];95.018:[c]([c])[c][c]C(=O)[O];99.0446:[C]([C])OC([c][c])=O;124.0492:[c]([c])[c][c]C(=O)O[C][C];133.0324:[c]1[c][c]c(c([c]1)[C]=O)[C]=O;139.0754:[c]([c][c])[c][c]C(=O)O[C][C];151.042:[c]1[c][c]c(c([c]1)[C]=O)C(=O)[O];165.0058:[c]1[c][c]c(c([c]1)C(=O)[O])C(=O)[O];197.0764:[C]([C])[C][C]O[C][C]OC([c][c][C]=O)=O;208.0599:[c]1[c][c]c(c([c]1)[C]=O)C(=O)O[C][C]O[C];209.1205:[C]([C])[C]O[C][C]OC(c1[c][c][c][c][c]1)=O;223.1305:[C]([C])[C][C]O[C][C]OC(c1[c][c][c][c][c]1)=O;243.1294:[C]([C])[C][C]O[C][C]OC([c][c]C(=O)O[C][C])=O;327.2227:[C]([C])[C][C]O[C][C]O[C][c]c([c][c])C(=O)O[C][C]O[C][C][C][C];336.1857:[C]([C])[C][C]O[C][C]OC(c1[c][c][c][c]c1[C]O[C][C]O[C][C][C])=O;339.2202:[C]([C])[C][C]O[C][C]O[C]c([c])c([c][c])C(=O)O[C][C]O[C][C][C][C];340.2239:[C]([C])[C][C]O[C][C]O[C]c([c])c([c][c])C(=O)O[C][C]O[C][C][C][C];353.1952:[C]([C])[C][C]O[C][C]OC(c1[c][c][c][c]c1C(=O)O[C][C]O[C][C][C])=O;354.1964:[C]([C])[C][C]O[C][C]OC(c([c])c([c][c])C(=O)O[C][C]O[C][C][C][C])=O 366.20423868 CNP0025920 C20H30O6 57.0703:[C4H9]+;95.018:[C5H3O2]+;99.0446:[C5H5O2+H]+H+;124.0492:[C7H7O2]+H+;133.0324:[C8H4O2]+H+;139.0754:[C8H8O2+2H]+H+;151.042:[C8H4O3+2H]+H+;165.0058:[C8H4O4]+H+;197.0764:[C10H13O4]+;208.0599:[C11H10O4+H]+H+;209.1205:[C12H14O3+2H]+H+;223.1305:[C13H17O3+H]+H+;243.1294:[C12H17O5+H]+H+;327.2227:[C18H28O5+2H]+H+;336.1857:[C19H27O5]+H+;339.2202:[C19H29O5+H]+H+;340.2239:[C19H29O5+2H]+H+;353.1952:[C19H27O6+H]+H+;354.1964:[C19H29O6]+H+ UHFFFAOYSA CMCJNODIWQEOAI 262.06367148451375 57.0703_19.0;95.018_22.2;99.0446_11.0;124.0492_9.7;133.0324_11.2;139.0754_11.5;151.042_14.9;165.0058_31.7;197.0764_17.8;208.0599_11.7;209.1205_10.7;223.1305_12.2;243.1294_10.5;327.2227_12.9;336.1857_41.4;339.2202_999.0;340.2239_175.4;353.1952_11.2;354.1964_177.9 19 71 1480 1480_CNP0025920 0.7417529095535332 0.4729051869564608 InChI=1S/C20H30O6/c1-9-5-13-18(24,15(9)22)7-11(8-21)6-12-14-17(3,4)20(14,26)16(23)10(2)19(12,13)25/h5-6,10,12-16,21-26H,7-8H2,1-4H3 796.0;1756.0;1756.0;2020.0;1144.0;1044.0;1244.0;1044.0;1144.0;1392.0;1044.0;1492.0;448.0;1408.0;1492.0;448.0 2 57.0703:[C]([C])([C])[C];83.0856:[C]([C])[C][C]([C])[C];95.018:[C]1=[C][C][C]([C]1[O])[O];99.0446:[C]1([C])[C]C1([C][O])[O];139.0754:C1([C])=[C][C]C([C][C])([C]1[O])[O];197.0764:[C]([C])[C](C([C][C][C][O])([C]([C])[C][O])[O])[O];208.0599:[C]1=[C][C]2C([C]C(=[C][C][C]2[O])[C][O])([C]1[O])[O];209.1205:[C]1([C])[C](C2([C]([C]([C]=[C])[C]1[O])C2([C])[C])[O])[O];223.1305:[C]1([C])[C](C2([C]([C]([C]=[C][C])[C]1[O])C2([C])[C])[O])[O];227.1291:[C](=[C][C]1[C]2C([C])([C])C2([C]([C][C]1[O])[O])[O])[C][O];243.1294:C1([C])=[C][C](C([C])([C]1[O])[O])[C]([C]([C])[C]([C][O])[O])[O];309.205:[C]([C])=[C][C]C([C]([C])[C](C1([C]C1([C])[C])[O])[O])([C][C]=C([C])[C][O])[O];336.1857:C1([C])=[C][C]2C([C][C]=[C][C]3[C]4C([C])([C])C4([C]([C]([C])C32[O])[O])[O])([C]1[O])[O];339.2202:C([C])(=[C][C]C([C]([C])[C](C1([C]C1([C])[C])[O])[O])([C][C]=C([C])[C][O])[O])[C][O];353.1952:[C]1=[C][C]2C([C]C(=[C][C]3[C]4C([C])([C])C4([C]([C]([C])C32[O])[O])[O])[C][O])([C]1[O])[O];354.1964:C1([C])=[C][C]([C]([C]1[O])[O])C2([C]([C])[C](C3([C]([C]2[C]=[C][C][O])C3([C])[C])[O])[O])[O] 366.20423868 CNP0129924 C20H30O6 57.0703:[C4H7+H]+H+;83.0856:[C6H9+H]+H+;95.018:[C5H5O2-2H]+;99.0446:[C5H7O2]+;139.0754:[C8H9O2+H]+H+;197.0764:[C10H14O4-H]+;208.0599:[C11H13O4-H]+;209.1205:[C12H16O3]+H+;223.1305:[C13H19O3]+;227.1291:[C12H17O4+H]+H+;243.1294:[C12H18O5]+H+;309.205:[C18H27O4+H]+H+;336.1857:[C19H26O5+H]+H+;339.2202:[C19H29O5+H]+H+;353.1952:[C19H27O6+H]+H+;354.1964:[C19H28O6+H]+H+ UHFFFAOYSA QMZLYLKRDDEGPS 255.0320754840511 57.0703_19.0;83.0856_11.2;95.018_22.2;99.0446_11.0;139.0754_11.5;197.0764_17.8;208.0599_11.7;209.1205_10.7;223.1305_12.2;227.1291_12.4;243.1294_10.5;309.205_9.7;336.1857_41.4;339.2202_999.0;353.1952_11.2;354.1964_177.9 16 71 1480 1480_CNP0129924 0.743862321217386 0.4714004912740696 InChI=1S/C20H30O6/c1-10-4-14-18(24,16(10)23)7-12(8-21)5-13-15-17(3,9-22)19(15,25)6-11(2)20(13,14)26/h4-5,11,13-16,21-26H,6-9H2,1-3H3 796.0;2020.0;1144.0;1044.0;1244.0;1044.0;1144.0;1392.0;796.0;1492.0;448.0;1408.0;1492.0;448.0 2 95.018:[C]1=[C][C][C]([C]1[O])[O];99.0446:C1([C])([C][O])[C][C]1[O];139.0754:C1([C])=[C][C]C([C][C])([C]1[O])[O];197.0764:[C]([C])[C](C([C][C][C][O])([C]([C])[C][O])[O])[O];208.0599:[C]1=[C][C]2C([C]C(=[C][C][C]2[O])[C][O])([C]1[O])[O];209.1205:[C]1([C])[C]C2([C]([C]([C]=[C])[C]1[O])C2([C])[C][O])[O];223.1305:[C]1([C])[C]C2([C]([C]([C]=[C][C])[C]1[O])C2([C])[C][O])[O];227.1291:[C]1[C]C2([C]([C]([C]=[C][C][O])[C]1[O])C2([C])[C][O])[O];243.1294:C(=[C][C][C]1C([C])([C][O])[C]1[O])([C][C]([C][O])[O])[C][O];309.205:[C]([C])=[C][C]C([C][C])([C]([C]=C([C])[C][O])[C]1C([C])([C][O])C1([C])[O])[O];336.1857:C1([C])=[C][C]2C([C][C]=[C][C]3[C]4C([C])([C][O])C4([C][C]([C])C32[O])[O])([C]1[O])[O];339.2202:C([C])(=[C][C]C([C][C])([C]([C]=C([C])[C][O])[C]1C([C])([C][O])C1([C])[O])[O])[C][O];353.1952:[C]1=[C][C]2C([C]C(=[C][C]3[C]4C([C])([C][O])C4([C][C]([C])C32[O])[O])[C][O])([C]1[O])[O];354.1964:C1([C])=[C][C]2C([C]C(=[C][C]([C]3C([C])([C][O])[C]3[O])C2([C][C])[O])[C][O])([C]1[O])[O] 366.20423868 CNP0207428 C20H30O6 95.018:[C5H5O2-2H]+;99.0446:[C5H8O2-H]+;139.0754:[C8H9O2+H]+H+;197.0764:[C10H14O4-H]+;208.0599:[C11H13O4-H]+;209.1205:[C12H16O3]+H+;223.1305:[C13H19O3]+;227.1291:[C12H17O4+H]+H+;243.1294:[C12H18O5]+H+;309.205:[C18H27O4+H]+H+;336.1857:[C19H26O5+H]+H+;339.2202:[C19H29O5+H]+H+;353.1952:[C19H27O6+H]+H+;354.1964:[C19H28O6+H]+H+ UHFFFAOYSA VOZTYJOLGWPRMR 254.22061121291068 95.018_22.2;99.0446_11.0;139.0754_11.5;197.0764_17.8;208.0599_11.7;209.1205_10.7;223.1305_12.2;227.1291_12.4;243.1294_10.5;309.205_9.7;336.1857_41.4;339.2202_999.0;353.1952_11.2;354.1964_177.9 14 71 1480 1480_CNP0207428 0.7431203810570828 0.4141990545799536 InChI=1S/C26H26N2/c1-18-7-11-26(2,12-8-19-3-5-24-21(16-19)9-13-27-24)23(15-18)20-4-6-25-22(17-20)10-14-28-25/h3-6,8-10,12-17,23,27-28H,7,11H2,1-2H3 796.0;1244.0;1060.0;1508.0;1144.0;1508.0;1773.0;696.0;1244.0;448.0;1044.0;1144.0;1920.0;696.0;1574.0;1325.0;2652.0;1572.0;1772.0;448.0 2 57.0703:[C][C][C][C];71.0844:[C]([C])[C]([C])[C];83.0856:[C][C]C([C])=[C][C];85.1005:[C]([C][C][C])[C][C];91.0545:[c]1[c][c][c]c([c])[c]1;93.0697:[C]([C]C([C])=[C])[C][C];95.0853:[C]([C]C([C])=[C])[C][C];97.1009:[C]([C]C([C])=[C])[C][C];105.0695:[c][c]c([C]=[C][C][C])[c];109.101:[C]1[C]C([C])=[C][C][C]1[C];147.1144:[C]1[C]C([C])=[C][C]([c])C1([C])[C]=[C];149.1314:[C]1[C]C([C])=[C][C]([c])C1([C])[C]=[C];159.1159:[c]1[c]c([c]c2[c][c]nc12)[C][C][C];209.1205:[c]1[c]c([c]c2[c][c]nc12)[C]3[C]=[C][C][C][C]3[C];223.1305:[c]1[c]c([c]c2[c][c]nc12)[C]3[C]=C([C])[C][C][C]3[C];336.1857:[c]1[c]c([C]=[C]C2([C])[C][C][C]=[C][C]2c3[c][c]c4c([c][c]n4)[c]3)[c]c([c][c])[c]1;337.1857:[c]1[c]c([C]=[C]C2([C])[C][C]C([C])=[C][C]2c3[c][c]c4c([c][c]n4)[c]3)[c]c([c])[c]1;339.2202:[c]1[c]c([C]=[C]C2([C])[C][C]C([C])=[C][C]2c3[c][c][c]c([c][c])[c]3)[c]c([c][c])[c]1;353.1952:[c]1[c]c([C]=[C]C2([C])[C][C][C]=[C][C]2c3[c][c]c4c([c][c]n4)[c]3)[c]c5[c][c]nc15;354.1964:[c]1[c]c([C]=[C]C([C])([C])[C]([C]=[C][C])c2[c][c]c3c([c][c]n3)[c]2)[c]c4[c][c]nc14 366.209598832 CNP0419576 C26H26N2 57.0703:[C4H7+H]+H+;71.0844:[C5H8+2H]+H+;83.0856:[C6H9+H]+H+;85.1005:[C6H10+2H]+H+;91.0545:[C7H4+2H]+H+;93.0697:[C7H11-2H]+;95.0853:[C7H11]+;97.1009:[C7H11+H]+H+;105.0695:[C8H8]+H+;109.101:[C8H12]+H+;147.1144:[C11H14]+H+;149.1314:[C11H14+2H]+H+;159.1159:[C11H10N+2H]+H+;209.1205:[C15H15N]+;223.1305:[C16H18N-H]+;336.1857:[C25H22N]+;337.1857:[C25H24N-H]+;339.2202:[C26H24+2H]+H+;353.1952:[C25H23N2+H]+H+;354.1964:[C25H24N2+H]+H+ UHFFFAOYSA AGXPNMMYDKKSMT 223.3725648747912 57.0703_19.0;71.0844_11.2;83.0856_11.2;85.1005_17.5;91.0545_9.7;93.0697_11.5;95.0853_24.4;97.1009_10.5;105.0695_11.2;109.101_21.0;147.1144_10.2;149.1314_18.0;159.1159_29.2;209.1205_10.7;223.1305_12.2;336.1857_41.4;337.1857_34.1;339.2202_999.0;353.1952_11.2;354.1964_177.9 20 71 1480 1480_CNP0419576 0.7262842332622166 0.4117589415819577 InChI=1S/C26H26N2/c1-15-12-18-22-17-9-5-7-11-21(17)28-25(22)23(24(18)26(2,3)13-15)19-14-27-20-10-6-4-8-16(19)20/h4-12,14,18,23-24,27-28H,13H2,1-3H3 796.0;1573.0;696.0;1508.0;1773.0;960.0;1060.0;1773.0;1044.0;1856.0;1044.0;796.0;696.0;1244.0;1144.0;1574.0;1325.0;2652.0;1920.0;2020.0;448.0 2 57.0703:[C]([C])([C])[C];71.0844:[C][C][C]([C])[C];83.0856:[C]([C])[C][C]([C])[C];85.1005:[C]([C])[C][C]([C])[C];91.0545:[c]1[c][c]c([c])[c][c]1;93.0697:[C]([C])[C]C([C])([C])[C];95.0853:C([C])(=[C])[C][C]([C])[C];97.1009:C([C])(=[C])[C][C]([C])[C];105.0695:[C]1=[C][C][C]C([C])([C])[C]1;109.101:[C]1=[C][C][C]C([C])([C])[C]1;147.1144:C1([C])=[C][C][C]([C][c])C([C])([C])[C]1;149.1314:C1([C])=[C][C][C]([C][c])C([C])([C])[C]1;159.1159:C1([C])=[C][C]2[c][c][C][C]2C([C])([C])[C]1;177.1518:C1([C])=[C][C]2[c]c([C][C]2C([C])([C])[C]1)[n];209.1205:[c]1[c][c]c2c([c]1)nc3c2[C]([C]=C([C])[C])[C][C]3;223.1305:[c]1[c][c]c2c([c]1)n[c]c2[C]3[C]=[C][C]C([C])([C])[C]3;336.1857:[c]1[c][c]c(c([c])[C]2[C]3[C]([C]=[C][C]C3([C])[C])c4c5[c][c][c][c]c5nc42)[c][c]1;337.1857:[c]1[c][c]c([c][C]2[C]3[C]([C]=C([C])[C]C3([C])[C])c4c5[c][c][c][c]c5nc42)[c][c]1;339.2202:[c]1[c][c]c(c([c])[C]2[C]3[C]([C]=C([C])[C]C3([C])[C])c(c4[c][c][c][c][c]4)[c]2)[c][c]1;353.1952:[c]1[c][c]c2c([c]nc2[c]1)[C]3[C]4[C]([C]=[C][C]C4([C])[C])c5c6[c][c][c][c]c6nc53;354.1964:[c]1[c][c]c2c([c]nc2[c]1)[C]3[C]([C]([C]=[C][C])c4c5[c][c][c][c]c5nc43)[C]([C])[C] 366.209598832 CNP0257596 C26H26N2 57.0703:[C4H8]+H+;71.0844:[C5H8+2H]+H+;83.0856:[C6H11]+;85.1005:[C6H11+H]+H+;91.0545:[C7H4+2H]+H+;93.0697:[C7H11-2H]+;95.0853:[C7H12-H]+;97.1009:[C7H12]+H+;105.0695:[C8H11-2H]+;109.101:[C8H11+H]+H+;147.1144:[C11H15]+;149.1314:[C11H15+H]+H+;159.1159:[C12H15]+;177.1518:[C12H16N+2H]+H+;209.1205:[C15H14N]+H+;223.1305:[C16H16N]+H+;336.1857:[C25H22N]+;337.1857:[C25H24N-H]+;339.2202:[C26H24+2H]+H+;353.1952:[C25H23N2+H]+H+;354.1964:[C25H24N2+H]+H+ UHFFFAOYSA CZJCZWZKBWLSQX 222.05664130393856 57.0703_19.0;71.0844_11.2;83.0856_11.2;85.1005_17.5;91.0545_9.7;93.0697_11.5;95.0853_24.4;97.1009_10.5;105.0695_11.2;109.101_21.0;147.1144_10.2;149.1314_18.0;159.1159_29.2;177.1518_9.7;209.1205_10.7;223.1305_12.2;336.1857_41.4;337.1857_34.1;339.2202_999.0;353.1952_11.2;354.1964_177.9 21 71 1480 1480_CNP0257596 0.7184574906315595 0.4092836340058188 InChI=1S/C26H26N2/c1-17(2)12-21-16-26(3,23-15-25-20(8-11-28-25)14-22(21)23)9-6-18-4-5-19-7-10-27-24(19)13-18/h4-15,21,27-28H,16H2,1-3H3 796.0;1244.0;448.0;696.0;1773.0;696.0;1920.0;448.0;2120.0;1920.0;1044.0;1574.0;1325.0;2652.0;1572.0;1772.0;448.0 2 57.0703:C([C])([C])=[C];83.0856:C([C])([C])=[C][C][C];91.0545:[c]1[c][c][c][c]c1[c];93.0697:[C](=[C][c][c])[C]([C])[C];95.0853:[C](=[C][c][c])[C]([C])[C];105.0695:[c][c][c][C]=[C][C]([C])[C];109.101:C([C])([C])=[C][C][C][C][C];147.1144:C([C])([C])=[C][C]1[C][C]([C])[c]c1[c];149.1314:C([C])([C])=[C][C]1[C][C]([C])[c]c1[c];159.1159:[c]1[c]c2[c][c]c([c]c2n1)[C]([C])[C];209.1205:[c]1[c]c2[c]c3[C]([C]=[C][C])[C][C]([C])c3[c]c2n1;223.1305:[c]1[c]c2[c]c3[C]([C]=C([C])[C])[C][C]([C])c3[c]c2n1;336.1857:[c]1[c]c([C]=[C]C2([C])[C][C]([C]=[C][C])c3[c]c4[c][c]nc4[c]c32)[c][c]c1[c][c];337.1857:[c]1[c]c([C]=[C]C2([C])[C][C]([C]=C([C])[C])c3[c]c4[c][c]nc4[c]c32)[c][c]c1[c];339.2202:[c]1[c]c([C]=[C]C2([C])[C][C]([C]=C([C])[C])c3[c]c([c][c])[c][c]c32)[c][c]c1[c][c];353.1952:[c]1[c]c([C]=[C]C2([C])[C][C]([C]=[C][C])c3[c]c4[c][c]nc4[c]c32)[c]c5c1[c][c]n5;354.1964:[c]1[c]c([C]=[C][C]([C])c2[c]c3c([c][c]n3)[c]c2[C][C]=C([C])[C])[c]c4c1[c][c]n4 366.209598832 CNP0080603 C26H26N2 57.0703:[C4H7+H]+H+;83.0856:[C6H10]+H+;91.0545:[C7H4+2H]+H+;93.0697:[C7H8]+H+;95.0853:[C7H8+2H]+H+;105.0695:[C8H9]+;109.101:[C8H13]+;147.1144:[C11H14]+H+;149.1314:[C11H14+2H]+H+;159.1159:[C11H10N+2H]+H+;209.1205:[C15H15N]+;223.1305:[C16H18N-H]+;336.1857:[C25H22N]+;337.1857:[C25H24N-H]+;339.2202:[C26H24+2H]+H+;353.1952:[C25H23N2+H]+H+;354.1964:[C25H24N2+H]+H+ UHFFFAOYSA NYGKKNQYURXQIA 220.7217377206919 57.0703_19.0;83.0856_11.2;91.0545_9.7;93.0697_11.5;95.0853_24.4;105.0695_11.2;109.101_21.0;147.1144_10.2;149.1314_18.0;159.1159_29.2;209.1205_10.7;223.1305_12.2;336.1857_41.4;337.1857_34.1;339.2202_999.0;353.1952_11.2;354.1964_177.9 17 71 1480 1480_CNP0080603 0.7286047041054262 0.4092836340058188 InChI=1S/C26H26N2/c1-17(2)12-21-16-26(3,23-15-25-20(8-11-28-25)14-22(21)23)9-6-18-4-5-24-19(13-18)7-10-27-24/h4-15,21,27-28H,16H2,1-3H3 796.0;1244.0;448.0;696.0;1773.0;696.0;1920.0;448.0;2120.0;1920.0;1044.0;1574.0;1325.0;2652.0;1572.0;1772.0;448.0 2 57.0703:C([C])([C])=[C];83.0856:C([C])([C])=[C][C][C];91.0545:[c]1[c][c][c]c([c])[c]1;93.0697:[C](=[C][c][c])[C]([C])[C];95.0853:[C](=[C][c][c])[C]([C])[C];105.0695:[C](=[C]c([c])[c])[C]([C])[C];109.101:C([C])([C])=[C][C][C][C][C];147.1144:C([C])([C])=[C][C]1[C][C]([C])[c]c1[c];149.1314:C([C])([C])=[C][C]1[C][C]([C])[c]c1[c];159.1159:[c]1[c]c2[c][c]c([c]c2n1)[C]([C])[C];209.1205:[c]1[c]c2[c]c3[C]([C]=[C][C])[C][C]([C])c3[c]c2n1;223.1305:[c]1[c]c2[c]c3[C]([C]=C([C])[C])[C][C]([C])c3[c]c2n1;336.1857:[c]1[c]c([C]=[C]C2([C])[C][C]([C]=[C][C])c3[c]c4[c][c]nc4[c]c32)[c]c([c][c])[c]1;337.1857:[c]1[c]c([C]=[C]C2([C])[C][C]([C]=C([C])[C])c3[c]c4[c][c]nc4[c]c32)[c]c([c])[c]1;339.2202:[c]1[c]c([C]=[C]C2([C])[C][C]([C]=C([C])[C])c3[c]c([c][c])[c][c]c32)[c]c([c][c])[c]1;353.1952:[c]1[c]c([C]=[C]C2([C])[C][C]([C]=[C][C])c3[c]c4[c][c]nc4[c]c32)[c]c5[c][c]nc15;354.1964:[c]1[c]c([C]=[C][C]([C])c2[c]c3c([c][c]n3)[c]c2[C][C]=C([C])[C])[c]c4[c][c]nc14 366.209598832 CNP0269793 C26H26N2 57.0703:[C4H7+H]+H+;83.0856:[C6H10]+H+;91.0545:[C7H4+2H]+H+;93.0697:[C7H8]+H+;95.0853:[C7H8+2H]+H+;105.0695:[C8H9]+;109.101:[C8H13]+;147.1144:[C11H14]+H+;149.1314:[C11H14+2H]+H+;159.1159:[C11H10N+2H]+H+;209.1205:[C15H15N]+;223.1305:[C16H18N-H]+;336.1857:[C25H22N]+;337.1857:[C25H24N-H]+;339.2202:[C26H24+2H]+H+;353.1952:[C25H23N2+H]+H+;354.1964:[C25H24N2+H]+H+ UHFFFAOYSA FAQRBHZNMOOHPZ 220.7217377206919 57.0703_19.0;83.0856_11.2;91.0545_9.7;93.0697_11.5;95.0853_24.4;105.0695_11.2;109.101_21.0;147.1144_10.2;149.1314_18.0;159.1159_29.2;209.1205_10.7;223.1305_12.2;336.1857_41.4;337.1857_34.1;339.2202_999.0;353.1952_11.2;354.1964_177.9 17 71 1480 1480_CNP0269793 0.7283702341051397 0.4092836340058188 InChI=1S/C26H26N2/c1-17(2)12-21-16-26(3,23-14-20-8-11-28-25(20)15-22(21)23)9-6-18-4-5-19-7-10-27-24(19)13-18/h4-15,21,27-28H,16H2,1-3H3 796.0;1244.0;448.0;696.0;1773.0;696.0;1920.0;448.0;2120.0;1920.0;1044.0;1574.0;1325.0;2652.0;1572.0;1772.0;448.0 2 57.0703:C([C])([C])=[C];83.0856:C([C])([C])=[C][C][C];91.0545:[c]1[c][c][c][c]c1[c];93.0697:[C](=[C][c][c])[C]([C])[C];95.0853:[C](=[C][c][c])[C]([C])[C];105.0695:[c][c][c][C]=[C][C]([C])[C];109.101:C([C])([C])=[C][C][C][C][C];147.1144:C([C])([C])=[C][C]1[C][C]([C])c([c])[c]1;149.1314:C([C])([C])=[C][C]1[C][C]([C])c([c])[c]1;159.1159:[c]1[c]c2[c]c([c][c]c2n1)[C]([C])[C];209.1205:[c]1[c]c2[c]c3c([c]c2n1)[C]([C]=[C][C])[C][C]3[C];223.1305:[c]1[c]c2[c]c3c([c]c2n1)[C]([C]=C([C])[C])[C][C]3[C];336.1857:[c]1[c]c([C]=[C]C2([C])[C][C]([C]=[C][C])c3[c]c4c([c][c]n4)[c]c32)[c][c]c1[c][c];337.1857:[c]1[c]c([C]=[C]C2([C])[C][C]([C]=C([C])[C])c3[c]c4c([c][c]n4)[c]c32)[c][c]c1[c];339.2202:[c]1[c]c([C]=[C]C2([C])[C][C]([C]=C([C])[C])c3[c][c]c([c][c])[c]c32)[c][c]c1[c][c];353.1952:[c]1[c]c([C]=[C]C2([C])[C][C]([C]=[C][C])c3[c]c4c([c][c]n4)[c]c32)[c]c5c1[c][c]n5;354.1964:[c]1[c]c([C]=[C][C]([C])c2[c]c3[c][c]nc3[c]c2[C][C]=C([C])[C])[c]c4c1[c][c]n4 366.209598832 CNP0324917 C26H26N2 57.0703:[C4H7+H]+H+;83.0856:[C6H10]+H+;91.0545:[C7H4+2H]+H+;93.0697:[C7H8]+H+;95.0853:[C7H8+2H]+H+;105.0695:[C8H9]+;109.101:[C8H13]+;147.1144:[C11H14]+H+;149.1314:[C11H14+2H]+H+;159.1159:[C11H10N+2H]+H+;209.1205:[C15H15N]+;223.1305:[C16H18N-H]+;336.1857:[C25H22N]+;337.1857:[C25H24N-H]+;339.2202:[C26H24+2H]+H+;353.1952:[C25H23N2+H]+H+;354.1964:[C25H24N2+H]+H+ UHFFFAOYSA STKFDMFOGFXEHA 220.7217377206919 57.0703_19.0;83.0856_11.2;91.0545_9.7;93.0697_11.5;95.0853_24.4;105.0695_11.2;109.101_21.0;147.1144_10.2;149.1314_18.0;159.1159_29.2;209.1205_10.7;223.1305_12.2;336.1857_41.4;337.1857_34.1;339.2202_999.0;353.1952_11.2;354.1964_177.9 17 71 1480 1480_CNP0324917 0.7286047041054262 0.4092273991967657 InChI=1S/C26H26N2/c1-17(2)13-21-16-26(3,23-15-24-20(9-11-27-24)14-22(21)23)10-7-18-5-4-6-19-8-12-28-25(18)19/h4-15,21,27-28H,16H2,1-3H3 796.0;1244.0;448.0;696.0;1773.0;696.0;2020.0;448.0;2184.0;1920.0;1044.0;1574.0;1325.0;2652.0;1572.0;1772.0;448.0 2 57.0703:C([C])([C])=[C];83.0856:C([C])([C])=[C][C][C];91.0545:[c]1[c][c]c([c])[c][c]1;93.0697:[c]([c])[c][C]=[C][C][C];95.0853:C([C])([C])=[C][C]([C])[c];105.0695:[c]([c][c])[c][C]=[C][C][C];109.101:C([C])([C])=[C][C][C][C][C];147.1144:C([C])([C])=[C][C]1[C][C]([C])[c]c1[c];149.1314:C([C])([C])=[C][C]1[C][C]([C])[c]c1[c];159.1159:[c]1[c]c2[c][c]c([c]c2n1)[C]([C])[C];209.1205:[c]1[c]c2[c]c3[C]([C]=[C][C])[C][C]([C])c3[c]c2n1;223.1305:[c]1[c]c2[c]c3[C]([C]=C([C])[C])[C][C]([C])c3[c]c2n1;336.1857:[c]1[c][c]c2[c][c]nc2c1[C]=[C]C3([C])[C][C]([C]=[C][C])c4[c]c([c][c])[c][c]c43;337.1857:[c]1[c][c]c2[c][c]nc2c1[C]=[C]C3([C])[C][C]([C]=C([C])[C])c4[c]c([c])[c][c]c43;339.2202:[c]1[c][c]c([c][c])[c]c1[C]=[C]C2([C])[C][C]([C]=C([C])[C])c3[c]c([c][c])[c][c]c32;353.1952:[c]1[c][c]c2[c][c]nc2c1[C]=[C]C3([C])[C][C]([C]=[C][C])c4[c]c5[c][c]nc5[c]c43;354.1964:[c]1[c][c]c2[c][c]nc2c1[C]=[C][C]([C])c3[c]c4c([c][c]n4)[c]c3[C][C]=C([C])[C] 366.209598832 CNP0155377 C26H26N2 57.0703:[C4H7+H]+H+;83.0856:[C6H10]+H+;91.0545:[C7H4+2H]+H+;93.0697:[C7H7+H]+H+;95.0853:[C7H10]+H+;105.0695:[C8H8]+H+;109.101:[C8H13]+;147.1144:[C11H14]+H+;149.1314:[C11H14+2H]+H+;159.1159:[C11H10N+2H]+H+;209.1205:[C15H15N]+;223.1305:[C16H18N-H]+;336.1857:[C25H22N]+;337.1857:[C25H24N-H]+;339.2202:[C26H24+2H]+H+;353.1952:[C25H23N2+H]+H+;354.1964:[C25H24N2+H]+H+ UHFFFAOYSA PUOYSRIYVHOQQB 220.6914109650064 57.0703_19.0;83.0856_11.2;91.0545_9.7;93.0697_11.5;95.0853_24.4;105.0695_11.2;109.101_21.0;147.1144_10.2;149.1314_18.0;159.1159_29.2;209.1205_10.7;223.1305_12.2;336.1857_41.4;337.1857_34.1;339.2202_999.0;353.1952_11.2;354.1964_177.9 17 71 1480 1480_CNP0155377 0.7287280543736356 0.3913187928726307 InChI=1S/C14H30N4O7/c1-3(15)12-11(23)8(20)5(17)14(24-12)25-13-4(16)7(19)9(21)6(18-2)10(13)22/h3-14,18-23H,15-17H2,1-2H3 720.0;708.0;796.0;1604.0;1604.0;1056.0;1592.0;1113.0;1416.0;796.0;1125.0;1616.0;610.0;305.0;1168.0;405.0;708.0;405.0 2 58.0643:[C]([C])([C])[N];91.0545:[C]([C][N])([C][O])[O];99.0446:[C]([C])[C][C]([C][O])[O];105.0695:[C]([C][N][C])([C][O])[O];133.0324:[C]([C]([C]([O])[O])[N])([C][O])[O];147.1144:[C]([C])([C][C]([C]([C][N])[O])[O])[N];159.1159:[C]1[C]([C][C]([C]([C]1[O])[N][C])[O])[N];209.1205:[C]([C]([C]([O])O[C]([C][N])[C][O])[N])([C][O])[O];223.1305:[C]([C]([C]([C][O])O[C][C]([C][O])[N])[N])([C][O])[O];243.1294:[C]([C])([C]1[C]([C]([C]([C](O1)O[C][C]([C])[N])[N])[O])[O])[N];309.205:[C]([C])([C]O[C]([C]([C][O])[N])O[C]([C][N])[C]([C]([C][O])[N][C])[O])[N];321.2108:[C]([C])([C][C]([C]([C]([C]O[C]([C][N])[C]([C]([C][O])[N][C])[O])[N])[O])[O])[N];322.2118:[C]([C])([C][C]([C]([C]([C]O[C]1[C]([C]([C]([C][C]1[O])[O])[O])[N])[N])[O])[O])[N];323.2437:[C]([C])([C][C]([C]([C]([C]O[C]([C][N])[C]([C]([C][O])[N][C])[O])[N])[O])[O])[N];333.154:[C]([C])[C]1[C]([C]([C]([C](O1)O[C]2[C][C]([C]([C]([C]2[O])[N][C])[O])[O])[N])[O])[O];336.1857:[C]([C])([C]1[C]([C]([C]([C](O1)O[C]2[C]([C]([C]([C][C]2[O])[O])[O])[N])[N])[O])[O])[N];337.1857:[C]([C])([C]1[C]([C]([C]([C](O1)O[C]2[C]([C]([C]([C][C]2[O])[O])[O])[N])[N])[O])[O])[N];353.1952:[C]([C])([C]1[C]([C]([C]([C](O1)O[C]2[C]([C]([C]([C]([C]2[O])[N])[O])[O])[N])[N])[O])[O])[N] 366.2114493 CNP0134529 C14H30N4O7 58.0643:[C3H7N]+H+;91.0545:[C3H7NO2+H]+H+;99.0446:[C5H8O2-H]+;105.0695:[C4H9NO2+H]+H+;133.0324:[C4H8NO4-H]+;147.1144:[C6H14N2O2]+H+;159.1159:[C7H14N2O2]+H+;209.1205:[C7H14N2O5+2H]+H+;223.1305:[C8H16N2O5+2H]+H+;243.1294:[C10H17N3O4]+;309.205:[C12H26N4O5+2H]+H+;321.2108:[C13H28N4O5]+H+;322.2118:[C13H26N3O6+H]+H+;323.2437:[C13H28N4O5+2H]+H+;333.154:[C14H24N2O7]+H+;336.1857:[C13H25N3O7]+H+;337.1857:[C13H25N3O7+H]+H+;353.1952:[C13H27N4O7+H]+H+ UHFFFAOYSA WVUDHRISQRHHPW 211.0335151206721 58.0643_21.0;91.0545_9.7;99.0446_11.0;105.0695_11.2;133.0324_11.2;147.1144_10.2;159.1159_29.2;209.1205_10.7;223.1305_12.2;243.1294_10.5;309.205_9.7;321.2108_292.4;322.2118_65.8;323.2437_31.7;333.154_11.2;336.1857_41.4;337.1857_34.1;353.1952_11.2 18 71 1480 1480_CNP0134529 0.6912612529016781 0.3300582522671944 InChI=1S/C20H30O6/c21-17(11-6-2-1-3-9-15-19(23)24)12-7-4-5-8-13-18(22)14-10-16-20(25)26/h2,4-8,12-13,17-18,21-22H,1,3,9-11,14-16H2,(H,23,24)(H,25,26) 796.0;896.0;696.0;896.0;712.0;896.0;348.0;448.0;696.0;796.0;448.0;708.0;348.0;448.0;808.0;696.0 2 57.0703:[C]([C])[C][C];71.0844:[C]([C][C])=[C][C];83.0856:[C]([C][C][C])=[C][C];85.1005:[C]([C][C][C])=[C][C];93.0697:[C]([C][C][C][C])=[C][C];95.0853:[C]([C][C][C][C])=[C][C];97.1009:[C]([C][C][C][C])=[C][C];99.0446:[C]([C][C]C(=O)[O])[C];124.0492:[C](=[C])[C][C][C][C]C(=O)[O];139.0754:[C](=[C][C]=[C][C][O])[C]=[C][C][O];209.1205:[C]([C][C][C][C]C(=O)[O])=[C][C][C]([C]=[C][C])[O];223.1305:[C]([C][C][C][C]C(=O)[O])=[C][C][C]([C]=[C][C]=[C])[O];227.1291:[C](=[C][C]=[C][C][O])[C]=[C][C]([C][C][C]C(=O)[O])[O];309.205:[C]([C][C][C])=[C][C][C]([C]=[C][C]=[C][C]=[C][C]([C][C][C]C(=O)[O])[O])[O];321.2108:[C]([C][C][C][C])=[C][C][C]([C]=[C][C]=[C][C]=[C][C]([C][C][C]C(=O)[O])[O])[O];322.2118:[C]([C][C][C][C])=[C][C][C]([C]=[C][C]=[C][C]=[C][C]([C][C][C]C(=O)[O])[O])[O] 366.20423868 CNP0230002 C20H30O6 57.0703:[C4H7+H]+H+;71.0844:[C5H8+2H]+H+;83.0856:[C6H10]+H+;85.1005:[C6H10+2H]+H+;93.0697:[C7H11-2H]+;95.0853:[C7H11]+;97.1009:[C7H11+H]+H+;99.0446:[C5H7O2]+;124.0492:[C7H9O2-H]+;139.0754:[C8H10O2]+H+;209.1205:[C12H18O3-H]+;223.1305:[C13H19O3]+;227.1291:[C12H17O4+H]+H+;309.205:[C18H27O4+H]+H+;321.2108:[C19H28O4]+H+;322.2118:[C19H28O4+H]+H+ UHFFFAOYSA SXWGPVJGNOLNHT 177.99644289816365 57.0703_19.0;71.0844_11.2;83.0856_11.2;85.1005_17.5;93.0697_11.5;95.0853_24.4;97.1009_10.5;99.0446_11.0;124.0492_9.7;139.0754_11.5;209.1205_10.7;223.1305_12.2;227.1291_12.4;309.205_9.7;321.2108_292.4;322.2118_65.8 16 71 1480 1480_CNP0230002 0.6682168162141351 0.3300582522671944 InChI=1S/C20H30O6/c21-17(11-6-2-1-3-9-15-19(23)24)12-7-4-5-8-13-18(22)14-10-16-20(25)26/h2,4-6,8,13,18,22H,1,3,7,9-12,14-16H2,(H,23,24)(H,25,26) 796.0;896.0;696.0;896.0;712.0;896.0;348.0;448.0;696.0;796.0;448.0;708.0;348.0;448.0;808.0;696.0 2 57.0703:[C]([C])[C][C];71.0844:[C]([C][C])=[C][C];83.0856:[C]([C][C][C])=[C][C];85.1005:[C]([C][C][C])=[C][C];93.0697:[C]([C][C][C][C])=[C][C];95.0853:[C]([C][C][C][C])=[C][C];97.1009:[C]([C][C][C][C])=[C][C];99.0446:[C]([C][C]C(=O)[O])[C];124.0492:[C](=[C])[C][C][C][C]C(=O)[O];139.0754:[C](=[C][C][C][C]=O)[C]=[C][C][O];209.1205:[C]([C][C][C][C]C(=O)[O])=[C][C]C([C][C][C])=O;223.1305:[C]([C][C][C][C]C(=O)[O])=[C][C]C([C][C][C]=[C])=O;227.1291:[C](=[C][C][C][C]=O)[C]=[C][C]([C][C][C]C(=O)[O])[O];309.205:[C]([C][C][C])=[C][C]C([C][C][C]=[C][C]=[C][C]([C][C][C]C(=O)[O])[O])=O;321.2108:[C]([C][C][C][C])=[C][C]C([C][C][C]=[C][C]=[C][C]([C][C][C]C(=O)[O])[O])=O;322.2118:[C]([C][C][C][C])=[C][C]C([C][C][C]=[C][C]=[C][C]([C][C][C]C(=O)[O])[O])=O 366.20423868 CNP0247087 C20H30O6 57.0703:[C4H7+H]+H+;71.0844:[C5H8+2H]+H+;83.0856:[C6H10]+H+;85.1005:[C6H10+2H]+H+;93.0697:[C7H11-2H]+;95.0853:[C7H11]+;97.1009:[C7H11+H]+H+;99.0446:[C5H7O2]+;124.0492:[C7H9O2-H]+;139.0754:[C8H10O2]+H+;209.1205:[C12H18O3-H]+;223.1305:[C13H19O3]+;227.1291:[C12H17O4+H]+H+;309.205:[C18H27O4+H]+H+;321.2108:[C19H28O4]+H+;322.2118:[C19H28O4+H]+H+ UHFFFAOYSA RYMSXFPLTLWXCK 177.99644289816365 57.0703_19.0;71.0844_11.2;83.0856_11.2;85.1005_17.5;93.0697_11.5;95.0853_24.4;97.1009_10.5;99.0446_11.0;124.0492_9.7;139.0754_11.5;209.1205_10.7;223.1305_12.2;227.1291_12.4;309.205_9.7;321.2108_292.4;322.2118_65.8 16 71 1480 1480_CNP0247087 0.6648403075622363 0.3243486548440715 InChI=1S/C20H30O6/c21-17(11-6-2-1-3-9-15-19(23)24)12-7-4-5-8-13-18(22)14-10-16-20(25)26/h2,4-8,12-13,18-19,22-24H,1,3,9-11,14-16H2,(H,25,26) 696.0;896.0;696.0;896.0;712.0;348.0;796.0;696.0;896.0;448.0;708.0;348.0;448.0;808.0;896.0 2 57.0703:[C]([C])[C][C];71.0844:[C]([C][C])=[C][C];83.0856:[C]([C][C][C][C])=[C];85.1005:[C]([C][C][C][C])=[C];95.0853:[C]([C][C][C][C])=[C][C];97.1009:[C]([C][C][C][C])=[C][C];99.0446:[C]([C][C]C(=O)[O])[C];124.0492:[C](=[C])[C][C][C][C]C(=O)[O];139.0754:[C](=[C][C]=[C][C]=O)[C]=[C][C][O];209.1205:[C]([C][C][C][C][C]([O])[O])=[C][C]C([C]=[C][C])=O;223.1305:[C]([C][C][C][C][C]([O])[O])=[C][C]C([C]=[C][C]=[C])=O;243.1294:[C]([C][C])=[C][C]C([C]=[C][C]=[C][C]=[C][C]([C][C][C])[O])=O;309.205:[C]([C][C][C][C][C]([O])[O])=[C][C]C([C]=[C][C]=[C][C]=[C][C]([C][C])[O])=O;321.2108:[C]([C][C][C][C][C]([O])[O])=[C][C]C([C]=[C][C]=[C][C]=[C][C]([C][C][C])[O])=O;322.2118:[C]([C][C][C][C][C]([O])[O])=[C][C]C([C]=[C][C]=[C][C]=[C][C]([C][C][C])[O])=O 366.20423868 CNP0362340 C20H30O6 57.0703:[C4H8]+H+;71.0844:[C5H8+2H]+H+;83.0856:[C6H10]+H+;85.1005:[C6H10+2H]+H+;95.0853:[C7H12-H]+;97.1009:[C7H12]+H+;99.0446:[C5H7O2]+;124.0492:[C7H9O2-H]+;139.0754:[C8H8O2+2H]+H+;209.1205:[C12H18O3-H]+;223.1305:[C13H19O3]+;243.1294:[C16H21O2-2H]+;309.205:[C18H27O4+H]+H+;321.2108:[C19H28O4]+H+;322.2118:[C19H28O4+H]+H+ UHFFFAOYSA SBSLZLBZGOASJL 174.91732572804165 57.0703_19.0;71.0844_11.2;83.0856_11.2;85.1005_17.5;95.0853_24.4;97.1009_10.5;99.0446_11.0;124.0492_9.7;139.0754_11.5;209.1205_10.7;223.1305_12.2;243.1294_10.5;309.205_9.7;321.2108_292.4;322.2118_65.8 15 71 1480 1480_CNP0362340 0.66195390436811 0.296816657994422 InChI=1S/C21H26N4O2/c1-22-21(27)19(16-8-3-2-4-9-16)25-15-7-11-18(25)20(26)24-14-12-17-10-5-6-13-23-17/h2-6,8-10,13,18-19H,7,11-12,14-15H2,1H3,(H,22,27)(H,24,26) 753.0;696.0;1058.0;1058.0;653.0;896.0;853.0;1572.0;1773.0;973.0;1731.0;665.0;1001.0;865.0;613.0;753.0;1001.0;1201.0;405.0 2 57.0703:[C]([C][C])[C];58.0643:[C][C][C][N];91.0545:[c]1[c][c][c]c([c]1)[C];93.0697:[c]1[c][c][c]c([c]1)[C];95.018:[C]([C][c][n])N=[C][O];95.0853:[c]([c][c][c][C][C])[c];99.0446:C([C][N][C])(=N[C])[O];139.0754:[C]1[C][C][N][C]1C(=N[C][C])[O];147.1144:[c]1[c][c][c]c([c]1)[C][N][C][C][C];149.1314:[c]1[c][c][c]c([c]1)[C][N][C][C][C];159.1159:[c]1[c][c][c]c([c]1)[C]N2[C][C][C][C]2;209.1205:[C]1[C][C]N([C]1C(=N[C][C])[O])[C]C(=N[C])[O];223.1305:[C]1[C][C]N([C]1C(=N[C])[O])[C]([c][c])C(=N[C])[O];227.1291:[c]1[c][c][c]c([c]1)[C](C(=N[C])[O])N2[C][C][C][C]2[C];243.1294:[c]1[c][c][c]c([c]1)[C](C(=N[C])[O])N2[C][C][C][C]2[C]=[N];336.1857:[c]1[c][c][c]c([c]1)[C](C(=[N])[O])N2[C][C][C][C]2[C]=N[C][C]c3[c][c][c][c]n3;337.1857:[c]1[c][c][c]c([c]1)[C]([C][O])N2[C][C][C][C]2C(=N[C][C]c3[c][c][c][c]n3)[O];353.1952:[c]1[c][c][c]c([c]1)[C](C(=[N])[O])N2[C][C][C][C]2C(=N[C][C]c3[c][c][c][c]n3)[O];354.1964:[c]1[c][c][c]c([c]1)[C](C(=N[C])[O])[N][C]([C][C])C(=N[C][C]c2[c][c][c][c]n2)[O] 366.205576072 CNP0289793 C21H26N4O2 57.0703:[C4H7+H]+H+;58.0643:[C3H6N+H]+H+;91.0545:[C7H6]+H+;93.0697:[C7H6+2H]+H+;95.018:[C4H5N2O-2H]+;95.0853:[C7H8+2H]+H+;99.0446:[C4H7N2O]+;139.0754:[C7H12N2O-H]+;147.1144:[C10H12N]+H+;149.1314:[C10H12N+2H]+H+;159.1159:[C11H13N]+;209.1205:[C10H17N3O2-2H]+;223.1305:[C11H16N3O2]+H+;227.1291:[C14H15N2O]+;243.1294:[C14H16N3O]+H+;336.1857:[C20H21N4O+2H]+H+;337.1857:[C20H22N3O2]+H+;353.1952:[C20H23N4O2+H]+H+;354.1964:[C20H24N4O2+H]+H+ UHFFFAOYSA VEAYAUPBMGWAEN 160.06965119950462 57.0703_19.0;58.0643_21.0;91.0545_9.7;93.0697_11.5;95.018_22.2;95.0853_24.4;99.0446_11.0;139.0754_11.5;147.1144_10.2;149.1314_18.0;159.1159_29.2;209.1205_10.7;223.1305_12.2;227.1291_12.4;243.1294_10.5;336.1857_41.4;337.1857_34.1;353.1952_11.2;354.1964_177.9 19 71 1480 1480_CNP0289793 0.6573197767465001 0.2862619181209898 InChI=1S/C21H26N4O2/c1-22-20(26)19(14-16-8-3-2-4-9-16)25-13-7-11-18(25)21(27)24-15-17-10-5-6-12-23-17/h2-6,8-10,12,18-19H,7,11,13-15H2,1H3,(H,22,26)(H,24,27) 753.0;1101.0;1058.0;1058.0;348.0;448.0;896.0;1529.0;1672.0;1572.0;958.0;653.0;865.0;2077.0;613.0;796.0;865.0;1201.0;405.0 2 57.0703:[C]([C][C])[C];58.0643:[C][C][C][N];91.0545:[c]1[c][c][c]c([c]1)[C];93.0697:[c]1[c][c][c]c([c]1)[C];95.018:[c]([C]N=[C][O])n[c];99.0446:[C]([C])(C(=N[C])[O])[N];105.0695:[c]1[c][c][c]c([c]1)[C][C];133.0324:[c]([c])nc([c])[C]N=C([C])[O];139.0754:[C]1[C][C]N([C]1)[C]C(=N[C])[O];147.1144:[c]1[c][c][c]c([c]1)[C][C][C]=N[C];149.1314:[c]1[c][c][c]c([c]1)[C][C][N][C][C];159.1159:[c]1[c][c][c]c([c]1)[C][C][N][C][C][C];209.1205:[C]1[C][C]N([C]1C(=N[C])[O])[C]([C])C(=N[C])[O];223.1305:[C]1[C][C]N([C]1C(=[N])[O])[C]([C][c][c])C(=N[C])[O];243.1294:[c]1[c][c]c([C]N=C([C]2[C][C][C]N2[C][C][c])[O])n[c]1;336.1857:[c]1[c][c][c]c([c]1)[C][C]([C]=[N])N2[C][C][C][C]2C(=N[C]c3[c][c][c][c]n3)[O];337.1857:[c]1[c][c][c]c([c]1)[C][C]([C][O])N2[C][C][C][C]2C(=N[C]c3[c][c][c][c]n3)[O];353.1952:[c]1[c][c][c]c([c]1)[C][C](C(=[N])[O])N2[C][C][C][C]2C(=N[C]c3[c][c][c][c]n3)[O];354.1964:[c]1[c][c][c]c([c]1)[C][C](C(=N[C])[O])[N][C]([C][C])C(=N[C]c2[c][c][c][c]n2)[O] 366.205576072 CNP0235714 C21H26N4O2 57.0703:[C4H7+H]+H+;58.0643:[C3H6N+H]+H+;91.0545:[C7H7]+;93.0697:[C7H7+H]+H+;95.018:[C4H4N2O-H]+;99.0446:[C4H7N2O]+;105.0695:[C8H8]+H+;133.0324:[C7H7N2O-2H]+;139.0754:[C7H12N2O-H]+;147.1144:[C10H10N+2H]+H+;149.1314:[C10H12N+2H]+H+;159.1159:[C11H14N-H]+;209.1205:[C10H17N3O2-2H]+;223.1305:[C11H16N3O2]+H+;243.1294:[C14H17N3O]+;336.1857:[C20H21N4O+2H]+H+;337.1857:[C20H22N3O2]+H+;353.1952:[C20H23N4O2+H]+H+;354.1964:[C20H24N4O2+H]+H+ UHFFFAOYSA NPDFLWCDCISVQV 154.37760702160153 57.0703_19.0;58.0643_21.0;91.0545_9.7;93.0697_11.5;95.018_22.2;99.0446_11.0;105.0695_11.2;133.0324_11.2;139.0754_11.5;147.1144_10.2;149.1314_18.0;159.1159_29.2;209.1205_10.7;223.1305_12.2;243.1294_10.5;336.1857_41.4;337.1857_34.1;353.1952_11.2;354.1964_177.9 19 71 1480 1480_CNP0235714 0.655775319201662 0.2842224812328488 InChI=1S/C21H26N4O2/c1-22-20(26)19(14-16-6-3-2-4-7-16)25-13-5-8-18(25)21(27)24-15-17-9-11-23-12-10-17/h2-4,6-7,9-12,18-19H,5,8,13-15H2,1H3,(H,22,26)(H,24,27) 753.0;1101.0;1058.0;1058.0;348.0;448.0;896.0;1529.0;1572.0;958.0;653.0;865.0;2077.0;613.0;796.0;865.0;1201.0;405.0 2 57.0703:[C]([C][C])[C];58.0643:[C][C][C][N];91.0545:[c]1[c][c][c]c([c]1)[C];93.0697:[c]1[c][c][c]c([c]1)[C];99.0446:[C]([C])(C(=N[C])[O])[N];105.0695:[c]1[c][c][c]c([c]1)[C][C];133.0324:[c]([c][c][C]N=C([C])[O])n[c];139.0754:[C]1[C][C]N([C]1)[C]C(=N[C])[O];147.1144:[c]1[c][c][c]c([c]1)[C][C][C]=N[C];149.1314:[c]1[c][c][c]c([c]1)[C][C][N][C][C];159.1159:[c]1[c][c][c]c([c]1)[C][C][N][C][C][C];209.1205:[C]1[C][C]N([C]1C(=N[C])[O])[C]([C])C(=N[C])[O];223.1305:[C]1[C][C]N([C]1C(=[N])[O])[C]([C][c][c])C(=N[C])[O];243.1294:[C]1[C][C]N([C]1C(=N[C]c2[c][c]n[c][c]2)[O])[C][C][c];336.1857:[c]1[c][c][c]c([c]1)[C][C]([C]=[N])N2[C][C][C][C]2C(=N[C]c3[c][c]n[c][c]3)[O];337.1857:[c]1[c][c][c]c([c]1)[C][C]([C][O])N2[C][C][C][C]2C(=N[C]c3[c][c]n[c][c]3)[O];353.1952:[c]1[c][c][c]c([c]1)[C][C](C(=[N])[O])N2[C][C][C][C]2C(=N[C]c3[c][c]n[c][c]3)[O];354.1964:[c]1[c][c][c]c([c]1)[C][C](C(=N[C])[O])[N][C]([C][C])C(=N[C]c2[c][c]n[c][c]2)[O] 366.205576072 CNP0305166 C21H26N4O2 57.0703:[C4H7+H]+H+;58.0643:[C3H6N+H]+H+;91.0545:[C7H7]+;93.0697:[C7H7+H]+H+;99.0446:[C4H7N2O]+;105.0695:[C8H8]+H+;133.0324:[C7H7N2O-2H]+;139.0754:[C7H12N2O-H]+;147.1144:[C10H10N+2H]+H+;149.1314:[C10H12N+2H]+H+;159.1159:[C11H14N-H]+;209.1205:[C10H17N3O2-2H]+;223.1305:[C11H16N3O2]+H+;243.1294:[C14H17N3O]+;336.1857:[C20H21N4O+2H]+H+;337.1857:[C20H22N3O2]+H+;353.1952:[C20H23N4O2+H]+H+;354.1964:[C20H24N4O2+H]+H+ UHFFFAOYSA CJGRVQCRZMGDPU 153.2777632542943 57.0703_19.0;58.0643_21.0;91.0545_9.7;93.0697_11.5;99.0446_11.0;105.0695_11.2;133.0324_11.2;139.0754_11.5;147.1144_10.2;149.1314_18.0;159.1159_29.2;209.1205_10.7;223.1305_12.2;243.1294_10.5;336.1857_41.4;337.1857_34.1;353.1952_11.2;354.1964_177.9 18 71 1480 1480_CNP0305166 0.6510894582824144 0.273939318523649 InChI=1S/C19H36Cl2O2/c1-3-4-5-6-8-11-14-17(20)18(21)15-12-9-7-10-13-16-19(22)23-2/h17-18H,3-16H2,1-2H3 348.0;348.0;886.0;796.0;348.0;896.0;796.0;796.0;886.0;896.0;448.0;808.0;1303.0;696.0;460.0;448.0 2 57.0703:[C]([C])[C][C];71.0844:[C]([C])[C][C][C];83.0856:[C]([C])[C][C][C][C];85.1005:[C]([C])[C][C][C][C];97.1009:[C]([C])[C][C][C][C][C];97.9667:[C]([C]Cl)Cl;98.9747:[C]([C]Cl)Cl;99.0446:[C]([C])[C][C]C(=O)[O];110.9754:[C]([C])([C]Cl)Cl;177.1518:[C]([C])[C][C][C][C][C][C][C][C]Cl;197.0764:[C]([C])[C][C][C][C][C][C]([C]Cl)Cl;305.2323:[C]([C])[C][C][C][C][C][C]([C][C][C][C][C][C][C]C(=O)O[C])Cl;309.205:[C]([C])[C][C][C][C][C][C][C]([C]([C][C][C][C][C][C][C])Cl)Cl;321.2108:[C]([C])[C][C][C][C][C][C][C]([C]([C][C][C][C][C][C][C][C])Cl)Cl;336.1857:[C]([C])[C][C][C][C][C][C][C]([C]([C][C][C][C][C][C][C][C]=O)Cl)Cl;353.1952:[C]([C])[C][C][C][C][C][C]([C]([C][C][C][C][C][C][C]C(=O)O[C])Cl)Cl 366.209235752 CNP0214788 C19H36Cl2O2 57.0703:[C4H9]+;71.0844:[C5H11]+;83.0856:[C6H12-H]+;85.1005:[C6H13]+;97.1009:[C7H14-H]+;97.9667:[C2H2Cl2+H]+H+;98.9747:[C2H2Cl2+2H]+H+;99.0446:[C5H8O2-H]+;110.9754:[C3H4Cl2]+H+;177.1518:[C10H19Cl+2H]+H+;197.0764:[C9H16Cl2+2H]+H+;305.2323:[C17H31ClO2+2H]+H+;309.205:[C17H33Cl2+H]+H+;321.2108:[C18H32Cl2+2H]+H+;336.1857:[C18H32Cl2O+H]+H+;353.1952:[C18H33Cl2O2+H]+H+ UHFFFAOYSA KYPMPURXQCFWCJ 147.732177372385 57.0703_19.0;71.0844_11.2;83.0856_11.2;85.1005_17.5;97.1009_10.5;97.9667_31.7;98.9747_9.7;99.0446_11.0;110.9754_68.2;177.1518_9.7;197.0764_17.8;305.2323_36.5;309.205_9.7;321.2108_292.4;336.1857_41.4;353.1952_11.2 16 71 1480 1480_CNP0214788 0.6315575756331056 0.2707331383643242 InChI=1S/C21H26N4O2/c1-21(27)9-10-25(13-15-11-22-14-23-12-15)18(16-5-3-2-4-6-16)19(21)24-20(26)17-7-8-17/h2-6,11-12,14,17-19,27H,7-10,13H2,1H3,(H,24,26) 753.0;1920.0;1213.0;1101.0;653.0;796.0;796.0;1058.0;1686.0;1058.0;1244.0;908.0;1574.0;1044.0;1244.0;448.0 2 57.0703:[C][C][C][C];58.0643:[C]([C])[N][C];91.0545:[c]1[c][c][c]c([c]1)[C];105.0695:[c]1[c][c][c]c([c]1)[C][C];124.0492:[C]1[C][C]1C(=N[C][C][O])[O];147.1144:[c]1[c][c][c]c([c]1)[C]N([C][C])[C];149.1314:[c]1[c][c][c]c([c]1)[C]N([C][C])[C];159.1159:[c]1[c][c][c]c([c]1)[C]N([C][C])[C][c];209.1205:[C]1[C][C]1C(=N[C]2[C]N([C][C]C2([C])[O])[C])[O];227.1291:[c]1[c][c][c]c([c]1)[C]N([C][C])[C]c2[c]n[c]n[c]2;243.1294:[c]1[c][c][c]c([c]1)[C][C]([C]([C][C])[O])N=C([C]2[C][C]2)[O];309.205:[c]1[c][c][c]c([c]1)[C]2[C](C([C])([C][C]N2[C]c([c])[c])[O])N=[C][C]3[C][C]3;336.1857:[c]1[c][c][c]c([c]1)[C]2[C]([C]([C][C]N2[C]c3[c]n[c]n[c]3)[O])N=[C][C]4[C][C]4;337.1857:[c]1[c][c][c]c([c]1)[C]2[C]([C]([C][C]N2[C]c([c])[c]n[c])[O])N=C([C]3[C][C]3)[O];353.1952:[c]1[c][c][c]c([c]1)[C]2[C]([C]([C][C]N2[C]c3[c]n[c]n[c]3)[O])N=C([C]4[C][C]4)[O];354.1964:[c]1[c][c][c]c([c]1)[C]([C](C([C])([C])[O])N=C([C]2[C][C]2)[O])[N][C]c3[c]n[c]n[c]3 366.205576072 CNP0005662 C21H26N4O2 57.0703:[C4H6+2H]+H+;58.0643:[C3H6N+H]+H+;91.0545:[C7H6]+H+;105.0695:[C8H7+H]+H+;124.0492:[C6H8NO2-2H]+;147.1144:[C10H12N]+H+;149.1314:[C10H12N+2H]+H+;159.1159:[C11H12N]+H+;209.1205:[C11H18N2O2-H]+;227.1291:[C14H15N3+H]+H+;243.1294:[C15H18NO2-H]+;309.205:[C20H23N2O+H]+H+;336.1857:[C20H21N4O+2H]+H+;337.1857:[C20H23N3O2]+;353.1952:[C20H23N4O2+H]+H+;354.1964:[C20H24N4O2+H]+H+ UHFFFAOYSA AOSZFNZGINDLCY 146.0031230017387 57.0703_19.0;58.0643_21.0;91.0545_9.7;105.0695_11.2;124.0492_9.7;147.1144_10.2;149.1314_18.0;159.1159_29.2;209.1205_10.7;227.1291_12.4;243.1294_10.5;309.205_9.7;336.1857_41.4;337.1857_34.1;353.1952_11.2;354.1964_177.9 16 71 1480 1480_CNP0005662 0.6507474710133472 1.0 InChI=1S/C19H22O7/c1-11-18-16(25-13(3)22)7-14(9-20)5-4-6-15(10-24-12(2)21)8-17(18)26-19(11)23/h5,8-9,16-18H,1,4,6-7,10H2,2-3H3 448.0;696.0;808.0;1044.0;1244.0;1044.0;1060.0;1592.0;1492.0;820.0;720.0;820.0;708.0;1244.0;796.0;896.0;1056.0;808.0;696.0;708.0;696.0;696.0;796.0;1144.0;1256.0;1392.0;1056.0;448.0;1156.0;708.0;796.0;696.0;1756.0;708.0;1144.0;696.0;796.0;808.0;708.0;360.0;960.0 2 87.0442:C([C])(=O)O[C][C];149.0584:[C]([C])[C]=[C][C]1[C]C(=[C])C(=O)O1;219.016:C1(=[C])[C]([C]([C]C(=[C])[C]=O)O[C]=O)[C]OC1=O;221.0482:C1(=[C])[C]([C]([C]C(=[C])[C]=O)O[C]=O)[C]OC1=O;225.0795:C1(=[C])[C]([C]([C][C][C]=O)OC([C])=O)[C]OC1=O;238.0512:C([C])(=O)O[C][C]=[C][C]([C][C]OC([C])=O)O[C]=O;239.0628:C([C])(=O)O[C][C]=[C][C]([C][C]OC([C])=O)O[C]=O;243.0893:[C]=1[C][C]C(=[C][C]2[C](C(=[C])C(=O)O2)[C][C]C1[C]=O)[C];245.1204:[C]=1[C][C]C(=[C][C]2[C](C(=[C])C(=O)O2)[C][C]C1[C]=O)[C];246.1242:[C]=1[C][C]C(=[C][C]2[C](C(=[C])C(=O)O2)[C][C]C1[C]=O)[C];247.1012:[C]=1[C][C][C]=[C][C]2[C](C(=[C])C(=O)O2)[C]([C]C1[C]=O)[O];259.0488:[C]([C][C]C(=[C][C]1[C]C(=[C])C(=O)O1)[C]O[C]=O)=[C][C]=O;259.0996:[C]=1[C][C][C]=[C][C]2[C](C(=[C])C(=O)O2)[C]([C][C]1)OC([C])=O;263.1314:[C]=1[C][C][C]=[C][C]2[C](C(=[C])C(=O)O2)[C]([C][C]1)OC([C])=O;264.1341:[C]=1[C][C]C(=[C][C][C][C]([C][C]1)OC([C])=O)[C]OC([C])=O;273.1154:[C]=1[C][C]C(=[C][C]2[C](C(=[C])C(=O)O2)[C]([C][C]1)OC([C])=O)[C];274.073:[C]=1[C][C][C]=[C][C]2[C](C(=[C])C(=O)O2)[C]([C]C1[C]=O)O[C]=O;274.1198:[C]=1[C][C]C(=[C][C]2[C](C(=[C])C(=O)O2)[C]([C][C]1)OC([C])=O)[C];275.0946:[C]=1[C][C][C]=[C][C]2[C](C(=[C])C(=O)O2)[C]([C]C1[C]=O)O[C]=O;277.1104:[C]([C][C]C(=[C][C]1[C]C(=[C])C(=O)O1)[C]OC([C])=O)=[C][C]=O;279.0909:C1(=[C])[C]([C]OC([C])=O)[C]([C]=C([C])[C]OC([C])=O)OC1=O;281.1418:[C]([C][C]C(=[C])[C]OC([C])=O)=C([C][C]([C])OC([C])=O)[C]=O;282.1473:[C]=1[C][C]C(=[C][C]([C][C]([C][C]1)OC([C])=O)[O])[C]OC([C])=O;283.1224:[C]([C])C(=[C][C]([C][C]([C])OC([C])=O)O[C]=O)[C]OC([C])=O;289.149:[C]=1[C][C]C(=[C][C][C]([C]=[C])[C]([C][C]1)OC([C])=O)[C]OC([C])=O;291.1258:[C]=1[C][C][C]=[C][C]2[C](C(=[C])C(=O)O2)[C]([C]C1[C]=O)OC([C])=O;291.1659:[C]=1[C][C]C(=[C][C][C]([C]=[C])[C]([C][C]1)OC([C])=O)[C]OC([C])=O;292.1264:[C]=1[C][C]C(=[C][C][C][C]([C]C1[C]=O)OC([C])=O)[C]OC([C])=O;293.1068:[C]([C])C(=[C][C]1[C](C(=[C])C(=O)O1)[C]OC([C])=O)[C]OC([C])=O;295.1188:[C]([C])C(=[C][C]1[C](C(=[C])C(=O)O1)[C]OC([C])=O)[C]OC([C])=O;297.0995:C([C])(=O)O[C][C]=[C][C]([C][C]([C][C][C]=O)OC([C])=O)O[C]=O;305.1055:[C]=1[C][C]C(=[C][C]2[C](C(=[C])C(=O)O2)[C]([C]C1[C]=O)[O])[C]O[C]=O;307.1581:[C]([C][C]C(=[C])[C]OC([C])=O)=C([C][C]([C][C]=[C])OC([C])=O)[C]=O;309.1361:[C]([C])C(=[C][C]1[C](C(=[C])C(=O)O1)[C]([C])OC([C])=O)[C]OC([C])=O;310.144:[C]([C])C(=[C][C]1[C](C(=[C])C(=O)O1)[C]([C])OC([C])=O)[C]OC([C])=O;317.1422:[C]=1[C][C]C(=[C][C][C]([C]=[C])[C]([C]C1[C]=O)OC([C])=O)[C]OC([C])=O;318.145:[C]=1[C][C]C(=[C][C][C]([C]=[C])[C]([C]C1[C]=O)OC([C])=O)[C]OC([C])=O;319.1196:[C]=1[C][C]C(=[C][C]2[C](C(=[C])C(=O)O2)[C]([C]C1[C]=O)OC([C])=O)[C][O];322.1386:[C][C][C]C(=[C][C]1[C](C(=[C])C(=O)O1)[C]([C])OC([C])=O)[C]OC([C])=O;335.1526:[C]=1[C][C]C(=[C][C]2[C](C(=[C])C(=O)O2)[C]([C][C]1)OC([C])=O)[C]OC([C])=O;336.1559:[C]=1[C][C]C(=[C][C]([C]([C]=[C])[C]([C]C1[C]=O)OC([C])=O)[O])[C]OC([C])=O 362.136553044 CNP0326913 C19H22O7 87.0442:[C4H6O2]+H+;149.0584:[C9H9O2]+;219.016:[C11H9O5-2H]+;221.0482:[C11H9O5]+;225.0795:[C11H11O5+H]+H+;238.0512:[C11H12O6-2H]+;239.0628:[C11H12O6-H]+;243.0893:[C15H16O3-H]+;245.1204:[C15H16O3]+H+;246.1242:[C15H16O3+H]+H+;247.1012:[C14H14O4]+H+;259.0488:[C14H13O5-2H]+;259.0996:[C15H16O4-H]+;263.1314:[C15H16O4+2H]+H+;264.1341:[C15H19O4]+H+;273.1154:[C16H18O4-H]+;274.073:[C15H14O5]+;274.1198:[C16H18O4]+;275.0946:[C15H14O5]+H+;277.1104:[C15H16O5]+H+;279.0909:[C14H16O6-H]+;281.1418:[C15H19O5+H]+H+;282.1473:[C15H19O5+2H]+H+;283.1224:[C14H18O6]+H+;289.149:[C17H21O4]+;291.1258:[C16H17O5+H]+H+;291.1659:[C17H21O4+H]+H+;292.1264:[C16H20O5]+;293.1068:[C15H18O6-H]+;295.1188:[C15H18O6]+H+;297.0995:[C14H15O7+H]+H+;305.1055:[C16H16O6]+H+;307.1581:[C17H21O5+H]+H+;309.1361:[C16H20O6]+H+;310.144:[C16H20O6+H]+H+;317.1422:[C18H22O5-H]+;318.145:[C18H22O5]+;319.1196:[C17H19O6]+;322.1386:[C17H21O6]+H+;335.1526:[C18H21O6+H]+H+;336.1559:[C18H22O6+H]+H+ UHFFFAOYSA SNYUMMZVPJTQOU 733.8683233099472 87.0442_7.0;149.0584_7.8;219.016_6.8;221.0482_13.8;225.0795_7.5;238.0512_25.4;239.0628_7.1;243.0893_6.3;245.1204_126.9;246.1242_17.4;247.1012_10.0;259.0488_7.3;259.0996_7.6;263.1314_174.4;264.1341_13.5;273.1154_50.7;274.073_25.4;274.1198_7.8;275.0946_39.6;277.1104_25.4;279.0909_10.6;281.1418_117.3;282.1473_17.4;283.1224_6.5;289.149_6.3;291.1258_65.0;291.1659_12.4;292.1264_7.9;293.1068_34.9;295.1188_17.4;297.0995_15.1;305.1055_15.7;307.1581_12.1;309.1361_66.6;310.144_6.5;317.1422_253.7;318.145_34.9;319.1196_15.5;322.1386_7.1;335.1526_999.0;336.1559_174.4 41 74 977 977_CNP0326913 1.0 0.9954619905285452 InChI=1S/C19H22O7/c1-10(2)18(23)26-17-15-11(3)19(24)25-14(15)7-12(8-20)5-4-6-13(9-21)16(17)22/h6-7,9,14-17,20,22H,1,3-5,8H2,2H3 448.0;460.0;808.0;1044.0;1244.0;696.0;1044.0;1044.0;1244.0;1868.0;1768.0;708.0;1256.0;1156.0;820.0;920.0;1056.0;1168.0;920.0;1068.0;820.0;360.0;696.0;1144.0;1256.0;1508.0;1508.0;1056.0;808.0;1156.0;708.0;360.0;460.0;1144.0;796.0;1144.0;696.0;796.0;808.0;708.0;696.0;960.0 2 87.0442:C(=[C])([C])C(=O)[O];149.0584:[C]([C])[C]=[C][C]1[C]C(=[C])C(=O)O1;221.0482:C1(=[C])[C]([C]([C]=C([C])[C][O])OC1=O)[C]O[C]=O;225.0795:C(=[C])([C])C(=O)O[C]([C]1C(=[C])C(=O)O[C]1)[C][O];238.0512:C1(=[C])[C]([C]OC1=O)[C]([C](C(=[C])[C]=O)[O])O[C]=O;239.0628:C1(=[C])[C]([C]([C]=[C][C][O])OC1=O)[C]([C][O])O[C]=O;243.0673:[C]([C])[C]=[C][C]1[C](C(=[C])C(=O)O1)[C]OC(C(=[C])[C])=O;245.1204:[C]([C][C])C(=[C][C][C]([C]=[C])[C]OC(C(=[C])[C])=O)[C][O];246.1242:[C]([C][C])C(=[C][C][C]([C]=[C])[C]OC(C(=[C])[C])=O)[C][O];247.1012:[C]1[C][C]=C([C]=O)[C]([C][C]2C(=[C])C(=O)O[C]2[C]=[C]1)[O];257.0817:[C]([C])C(=[C][C]1[C](C(=[C])C(=O)O1)[C]OC(C(=[C])[C])=O)[C];259.0488:C(=[C])([C])C(=O)O[C]([C]1C(=[C])C(=O)O[C]1)[C]C(=[C])[C]=O;259.0996:[C]1[C][C]=C([C]=O)[C]([C][C]2C(=[C])C(=O)O[C]2[C]=C1[C])[O];263.1314:[C]1[C][C]=C([C]=O)[C]([C][C]2C(=[C])C(=O)O[C]2[C]=C1[C])[O];264.1341:[C]1[C][C]=[C][C]([C]([C][C][C]=C1[C][O])OC(C(=[C])[C])=O)[O];273.1154:[C]1[C][C]=C([C]=O)[C]([C]([C][C][C]=C1[C])OC(C(=[C])[C])=O)[O];274.073:[C]1[C][C]=C([C]=O)[C]([C]([C]2C(=[C])C(=O)O[C]2[C]=C1[C])[O])[O];274.1198:[C]1[C][C]=C([C]=O)[C]([C]([C][C][C]=C1[C])OC(C(=[C])[C])=O)[O];275.0946:[C]1[C][C]=C([C]=O)[C]([C]([C]2C(=[C])C(=O)O[C]2[C]=C1[C])[O])[O];277.1104:[C]1[C][C]=C([C]=O)[C]([C][C]2C(=[C])C(=O)O[C]2[C]=C1[C][O])[O];279.0909:C(=[C])([C])C(=O)O[C]([C]1C(=[C])C(=O)O[C]1)[C](C(=[C])[C]=O)[O];281.1418:[C]([C][C]=C([C]=O)[C]([C]([C])OC(C(=[C])[C])=O)[O])C(=[C])[C][O];282.1473:[C]1[C][C]=[C][C]([C]([C][C]([C]=C1[C][O])[O])OC(C(=[C])[C])=O)[O];283.0844:C1(=[C])[C]([C]([C]=[C][C][O])OC1=O)[C]([C]([C][C]=O)[O])O[C]=O;283.1224:[C]([C])C(=O)O[C]([C]1C(=[C])C(=O)O[C]1[C]=C([C])[C][O])[C][O];289.149:[C]1[C][C]=[C][C]([C]([C]([C]=[C])[C][C]=C1[C][O])OC(C(=[C])[C])=O)[O];291.1258:[C]1[C][C]=C([C]=O)[C]([C]([C][C][C]=C1[C][O])OC(C(=[C])[C])=O)[O];291.1659:[C]1[C][C]=[C][C]([C]([C]([C]=[C])[C][C]=C1[C][O])OC(C(=[C])[C])=O)[O];292.1264:[C]1[C][C]=C([C]=O)[C]([C]([C][C][C]=C1[C][O])OC(C(=[C])[C])=O)[O];293.1068:[C]1[C][C]=C([C]=O)[C]([C]([C]2C(=[C])C(=O)O[C]2[C]=C1[C][O])[O])[O];295.1188:[C]1[C][C]=C([C]=O)[C]([C]([C]2C(=[C])C(=O)O[C]2[C]=C1[C][O])[O])[O];297.0995:[C]1[C][C]=C([C]=O)[C]([C]([C][C]([C]=C1[C][O])O[C]=O)O[C]=O)[O];305.1055:[C][C][C]=C([C]=O)[C]([C]([C]1C(=[C])C(=O)O[C]1)OC(C(=[C])[C])=O)[O];307.1581:[C]([C][C]=C([C]=O)[C]([C]([C][C]=[C])OC(C(=[C])[C])=O)[O])C(=[C])[C][O];309.1361:[C]([C])C(=[C][C]1[C](C(=[C])C(=O)O1)[C]([C][O])OC(C(=[C])[C])=O)[C][O];310.144:[C]([C])C(=[C][C]1[C](C(=[C])C(=O)O1)[C]([C][O])OC(C(=[C])[C])=O)[C][O];317.1422:[C]1[C][C]=C([C]=O)[C]([C]([C]([C]=[C])[C][C]=C1[C][O])OC(C(=[C])[C])=O)[O];318.145:[C]1[C][C]=C([C]=O)[C]([C]([C]([C]=[C])[C][C]=C1[C][O])OC(C(=[C])[C])=O)[O];319.1196:[C]1[C][C]=[C][C]([C]([C]2C(=[C])C(=O)O[C]2[C]=C1[C][O])OC([C]=[C])=O)[O];322.1386:[C]([C][C])C(=[C][C]1[C](C(=[C])C(=O)O1)[C]([C][O])OC(C(=[C])[C])=O)[C][O];335.1526:[C]1[C][C]=[C][C]([C]([C]2C(=[C])C(=O)O[C]2[C]=C1[C][O])OC(C(=[C])[C])=O)[O];336.1559:[C]1[C][C]=C([C]=O)[C]([C]([C]([C]=[C])[C]([C]=C1[C][O])[O])OC(C(=[C])[C])=O)[O] 362.136553044 CNP0206602 C19H22O7 87.0442:[C4H5O2+H]+H+;149.0584:[C9H8O2]+H+;221.0482:[C11H11O5-2H]+;225.0795:[C11H12O5]+H+;238.0512:[C11H9O6]+H+;239.0628:[C11H11O6]+;243.0673:[C14H13O4-2H]+;245.1204:[C15H19O3-2H]+;246.1242:[C15H19O3-H]+;247.1012:[C14H14O4]+H+;257.0817:[C15H15O4-2H]+;259.0488:[C14H12O5-H]+;259.0996:[C15H16O4-H]+;263.1314:[C15H16O4+2H]+H+;264.1341:[C15H19O4]+H+;273.1154:[C16H18O4-H]+;274.073:[C15H16O5-2H]+;274.1198:[C16H18O4]+;275.0946:[C15H16O5-H]+;277.1104:[C15H17O5]+;279.0909:[C14H14O6]+H+;281.1418:[C15H19O5+H]+H+;282.1473:[C15H19O5+2H]+H+;283.0844:[C13H12O7+2H]+H+;283.1224:[C14H16O6+2H]+H+;289.149:[C17H21O4]+;291.1258:[C16H20O5-H]+;291.1659:[C17H21O4+H]+H+;292.1264:[C16H20O5]+;293.1068:[C15H17O6]+;295.1188:[C15H17O6+H]+H+;297.0995:[C14H15O7+H]+H+;305.1055:[C16H18O6-H]+;307.1581:[C17H21O5+H]+H+;309.1361:[C16H20O6]+H+;310.144:[C16H20O6+H]+H+;317.1422:[C18H22O5-H]+;318.145:[C18H22O5]+;319.1196:[C17H18O6]+H+;322.1386:[C17H21O6]+H+;335.1526:[C18H21O6+H]+H+;336.1559:[C18H22O6+H]+H+ UHFFFAOYSA HQPSNGXRJBMMAL 730.538021907966 87.0442_7.0;149.0584_7.8;221.0482_13.8;225.0795_7.5;238.0512_25.4;239.0628_7.1;243.0673_6.8;245.1204_126.9;246.1242_17.4;247.1012_10.0;257.0817_23.8;259.0488_7.3;259.0996_7.6;263.1314_174.4;264.1341_13.5;273.1154_50.7;274.073_25.4;274.1198_7.8;275.0946_39.6;277.1104_25.4;279.0909_10.6;281.1418_117.3;282.1473_17.4;283.0844_7.0;283.1224_6.5;289.149_6.3;291.1258_65.0;291.1659_12.4;292.1264_7.9;293.1068_34.9;295.1188_17.4;297.0995_15.1;305.1055_15.7;307.1581_12.1;309.1361_66.6;310.144_6.5;317.1422_253.7;318.145_34.9;319.1196_15.5;322.1386_7.1;335.1526_999.0;336.1559_174.4 42 74 977 977_CNP0206602 0.9950991743585434 0.9908252097897314 InChI=1S/C19H22O7/c1-11-18-16(25-13(3)22)8-15(10-24-12(2)21)6-4-5-14(9-20)7-17(18)26-19(11)23/h6-7,9,16-18H,1,4-5,8,10H2,2-3H3 448.0;696.0;808.0;1044.0;1244.0;796.0;1320.0;1856.0;820.0;720.0;820.0;708.0;1244.0;796.0;896.0;1056.0;808.0;696.0;708.0;696.0;696.0;796.0;1144.0;1256.0;1392.0;1056.0;448.0;1156.0;708.0;796.0;696.0;1756.0;708.0;1144.0;696.0;796.0;808.0;708.0;360.0;960.0 2 87.0442:C([C])(=O)O[C][C];149.0584:[C]([C])[C]=[C][C]1[C]C(=[C])C(=O)O1;219.016:C1(=[C])[C]([C]([C])O[C]=O)[C]([C]=[C][C]=O)OC1=O;221.0482:C1(=[C])[C]([C]OC([C])=O)[C]([C]=[C][C]=O)OC1=O;225.0795:C1(=[C])[C]([C]([C][C][C][O])OC([C])=O)[C]OC1=O;239.0628:C([C])(=O)O[C][C][C][C]([C][C]O[C]=O)OC([C])=O;243.0893:[C]1[C][C]=C([C][C][C]2C(=[C])C(=O)O[C]2[C]=C1[C]=O)[C];245.1204:[C]1[C][C]=C([C][C][C]2C(=[C])C(=O)O[C]2[C]=C1[C]=O)[C];246.1242:[C]1[C][C]=C([C][C][C]2C(=[C])C(=O)O[C]2[C]=C1[C]=O)[C];247.1012:[C]1[C][C]=[C][C][C]([C]2C(=[C])C(=O)O[C]2[C]=C1[C]=O)[O];259.0488:[C]([C][C]=[C][C]O[C]=O)C(=[C][C]1[C]C(=[C])C(=O)O1)[C]=O;259.0996:[C]1[C][C]=[C][C][C]([C]2C(=[C])C(=O)O[C]2[C]=[C]1)OC([C])=O;263.1314:[C]1[C][C]=[C][C][C]([C]2C(=[C])C(=O)O[C]2[C]=[C]1)OC([C])=O;264.1341:[C]1[C][C]=C([C][C]([C][C][C]=[C]1)OC([C])=O)[C]OC([C])=O;273.1154:[C]1[C][C]=C([C][C]([C]2C(=[C])C(=O)O[C]2[C]=[C]1)OC([C])=O)[C];274.073:[C]1[C][C]=[C][C][C]([C]2C(=[C])C(=O)O[C]2[C]=C1[C]=O)O[C]=O;274.1198:[C]1[C][C]=C([C][C]([C]2C(=[C])C(=O)O[C]2[C]=[C]1)OC([C])=O)[C];275.0946:[C]1[C][C]=[C][C][C]([C]2C(=[C])C(=O)O[C]2[C]=C1[C]=O)O[C]=O;277.1104:[C]([C][C]=[C][C]OC([C])=O)C(=[C][C]1[C]C(=[C])C(=O)O1)[C]=O;279.0909:C1(=[C])[C]([C]([C]C(=[C])[C]OC([C])=O)OC([C])=O)[C]OC1=O;281.1418:[C]([C][C]=C([C][C]([C])OC([C])=O)[C]OC([C])=O)C(=[C])[C]=O;282.1473:[C]1[C][C]=C([C][C]([C][C]([C]=[C]1)[O])OC([C])=O)[C]OC([C])=O;283.1224:[C][C][C]=C([C][C]([C][C]O[C]=O)OC([C])=O)[C]OC([C])=O;289.149:[C]1[C][C]=C([C][C]([C]([C]=[C])[C][C]=[C]1)OC([C])=O)[C]OC([C])=O;291.1258:[C]1[C][C]=[C][C][C]([C]2C(=[C])C(=O)O[C]2[C]=C1[C]=O)OC([C])=O;291.1659:[C]1[C][C]=C([C][C]([C]([C]=[C])[C][C]=[C]1)OC([C])=O)[C]OC([C])=O;292.1264:[C]1[C][C]=C([C][C]([C][C][C]=C1[C]=O)OC([C])=O)[C]OC([C])=O;293.1068:[C]([C])=C([C][C]([C]1C(=[C])C(=O)O[C]1)OC([C])=O)[C]OC([C])=O;295.1188:[C]([C])=C([C][C]([C]1C(=[C])C(=O)O[C]1)OC([C])=O)[C]OC([C])=O;297.0995:C([C])(=O)O[C][C][C][C]([C][C]([C]=[C][C]=O)O[C]=O)OC([C])=O;305.1055:[C]1[C][C]=C([C][C]([C]2C(=[C])C(=O)O[C]2[C]=C1[C]=O)[O])[C]O[C]=O;307.1581:[C]([C][C]=C([C][C]([C][C]=[C])OC([C])=O)[C]OC([C])=O)C(=[C])[C]=O;309.1361:[C][C][C]=C([C][C]([C]1C(=[C])C(=O)O[C]1)OC([C])=O)[C]OC([C])=O;310.144:[C][C][C]=C([C][C]([C]1C(=[C])C(=O)O[C]1)OC([C])=O)[C]OC([C])=O;317.1422:[C]1[C][C]=C([C][C]([C]([C]=[C])[C][C]=C1[C]=O)OC([C])=O)[C]OC([C])=O;318.145:[C]1[C][C]=C([C][C]([C]([C]=[C])[C][C]=C1[C]=O)OC([C])=O)[C]OC([C])=O;319.1196:[C]1[C][C]=C([C][C]([C]2C(=[C])C(=O)O[C]2[C]=C1[C]=O)OC([C])=O)[C][O];322.1386:[C][C][C]=C([C][C]([C]1C(=[C])C(=O)O[C]1[C])OC([C])=O)[C]OC([C])=O;335.1526:[C]1[C][C]=C([C][C]([C]2C(=[C])C(=O)O[C]2[C]=[C]1)OC([C])=O)[C]OC([C])=O;336.1559:[C]1[C][C]=C([C][C]([C]([C]=[C])[C]([C]=C1[C]=O)[O])OC([C])=O)[C]OC([C])=O 362.136553044 CNP0268334 C19H22O7 87.0442:[C4H6O2]+H+;149.0584:[C9H9O2]+;219.016:[C11H9O5-2H]+;221.0482:[C11H10O5-H]+;225.0795:[C11H12O5]+H+;239.0628:[C11H13O6-2H]+;243.0893:[C15H16O3-H]+;245.1204:[C15H16O3]+H+;246.1242:[C15H16O3+H]+H+;247.1012:[C14H14O4]+H+;259.0488:[C14H13O5-2H]+;259.0996:[C15H16O4-H]+;263.1314:[C15H16O4+2H]+H+;264.1341:[C15H19O4]+H+;273.1154:[C16H18O4-H]+;274.073:[C15H14O5]+;274.1198:[C16H18O4]+;275.0946:[C15H14O5]+H+;277.1104:[C15H16O5]+H+;279.0909:[C14H16O6-H]+;281.1418:[C15H19O5+H]+H+;282.1473:[C15H19O5+2H]+H+;283.1224:[C14H18O6]+H+;289.149:[C17H21O4]+;291.1258:[C16H17O5+H]+H+;291.1659:[C17H21O4+H]+H+;292.1264:[C16H20O5]+;293.1068:[C15H18O6-H]+;295.1188:[C15H18O6]+H+;297.0995:[C14H15O7+H]+H+;305.1055:[C16H16O6]+H+;307.1581:[C17H21O5+H]+H+;309.1361:[C16H20O6]+H+;310.144:[C16H20O6+H]+H+;317.1422:[C18H22O5-H]+;318.145:[C18H22O5]+;319.1196:[C17H19O6]+;322.1386:[C17H21O6]+H+;335.1526:[C18H21O6+H]+H+;336.1559:[C18H22O6+H]+H+ UHFFFAOYSA GMSMVOUFZZKNQQ 727.1352354016169 87.0442_7.0;149.0584_7.8;219.016_6.8;221.0482_13.8;225.0795_7.5;239.0628_7.1;243.0893_6.3;245.1204_126.9;246.1242_17.4;247.1012_10.0;259.0488_7.3;259.0996_7.6;263.1314_174.4;264.1341_13.5;273.1154_50.7;274.073_25.4;274.1198_7.8;275.0946_39.6;277.1104_25.4;279.0909_10.6;281.1418_117.3;282.1473_17.4;283.1224_6.5;289.149_6.3;291.1258_65.0;291.1659_12.4;292.1264_7.9;293.1068_34.9;295.1188_17.4;297.0995_15.1;305.1055_15.7;307.1581_12.1;309.1361_66.6;310.144_6.5;317.1422_253.7;318.145_34.9;319.1196_15.5;322.1386_7.1;335.1526_999.0;336.1559_174.4 40 74 977 977_CNP0268334 0.9893772377818767 0.986716180703124 InChI=1S/C19H22O7/c1-6-19(9-24-12(4)21)7-14(25-13(5)22)15-11(3)18(23)26-17(15)16(19)10(2)8-20/h6,8,14-17H,1-3,7,9H2,4-5H3 448.0;696.0;808.0;1244.0;1244.0;1044.0;1392.0;820.0;720.0;820.0;708.0;1244.0;796.0;896.0;1056.0;808.0;696.0;708.0;696.0;696.0;796.0;1144.0;1256.0;896.0;1056.0;448.0;1156.0;708.0;696.0;696.0;708.0;1144.0;448.0;808.0;808.0;708.0;360.0;1160.0 2 87.0442:C([C])(=O)O[C][C];149.0584:[C](=[C])[C]([C]OC([C])=O)[C][C]=[C];219.016:C(=[C])([C]=O)[C][C]1[C](C(=[C])C(=O)O1)[C]O[C]=O;221.0482:C(=[C])([C]=O)[C][C]1[C](C(=[C])C(=O)O1)[C]O[C]=O;225.0795:C(=[C])([C]=O)[C][C]([C][C]([C])OC([C])=O)O[C]=O;243.0893:[C](=[C])C1([C][C][C]2C(=[C])C(=O)O[C]2[C]1C(=[C])[C]=O)[C];245.1204:[C](=[C])C1([C][C][C]2C(=[C])C(=O)O[C]2[C]1C(=[C])[C]=O)[C];246.1242:[C](=[C])C1([C][C][C]2C(=[C])C(=O)O[C]2[C]1C(=[C])[C]=O)[C];247.1012:[C](=[C])[C]1[C][C]([C]2C(=[C])C(=O)O[C]2[C]1C(=[C])[C]=O)[O];259.0488:[C](=[C])[C]([C]O[C]=O)[C](C(=[C])[C]=O)[C]1[C]C(=[C])C(=O)O1;259.0996:[C](=[C])[C]1[C][C]([C]2C(=[C])C(=O)O[C]2[C]1[C]=[C])OC([C])=O;263.1314:[C](=[C])[C]1[C][C]([C]2C(=[C])C(=O)O[C]2[C]1[C]=[C])OC([C])=O;264.1341:[C](=[C])C1([C][C]([C][C][C]1[C]=[C])OC([C])=O)[C]OC([C])=O;273.1154:[C](=[C])C1([C][C]([C]2C(=[C])C(=O)O[C]2[C]1[C]=[C])OC([C])=O)[C];274.073:[C](=[C])[C]1[C][C]([C]2C(=[C])C(=O)O[C]2[C]1C(=[C])[C]=O)O[C]=O;274.1198:[C](=[C])C1([C][C]([C]2C(=[C])C(=O)O[C]2[C]1[C]=[C])OC([C])=O)[C];275.0946:[C](=[C])[C]1[C][C]([C]2C(=[C])C(=O)O[C]2[C]1C(=[C])[C]=O)O[C]=O;277.1104:[C](=[C])[C]([C]OC([C])=O)[C](C(=[C])[C]=O)[C]1[C]C(=[C])C(=O)O1;279.0909:C1(=[C])[C]2[C]([C][C]([C]OC([C])=O)[C][C]2OC1=O)OC([C])=O;281.1418:[C](=[C])C([C][C]([C])OC([C])=O)([C]OC([C])=O)[C]C(=[C])[C]=O;282.1473:[C](=[C])C1([C][C]([C][C]([C]1[C]=[C])[O])OC([C])=O)[C]OC([C])=O;283.1224:C1(=[C])[C]2[C]([C][C]([C]OC([C])=O)[C][C]2OC1=O)OC([C])=O;289.149:[C](=[C])C1([C][C]([C]([C]=[C])[C][C]1[C]=[C])OC([C])=O)[C]OC([C])=O;291.1258:[C](=[C])[C]1[C][C]([C]2C(=[C])C(=O)O[C]2[C]1C(=[C])[C]=O)OC([C])=O;291.1659:[C](=[C])C1([C][C]([C]([C]=[C])[C][C]1[C]=[C])OC([C])=O)[C]OC([C])=O;292.1264:[C](=[C])C1([C][C]([C][C][C]1C(=[C])[C]=O)OC([C])=O)[C]OC([C])=O;293.1068:[C](=[C])C1([C][C]([C]2C(=[C])C(=O)O[C]2[C]1)OC([C])=O)[C]O[C]=O;295.1188:[C](=[C])[C]([C][C]([C]1C(=[C])C(=O)O[C]1)OC([C])=O)[C]OC([C])=O;305.1055:[C](=[C])C1([C][C]([C]2C(=[C])C(=O)O[C]2[C]1C(=[C])[C]=O)[O])[C]O[C]=O;307.1581:[C](=[C])C([C][C]([C][C]=[C])OC([C])=O)([C]OC([C])=O)[C]C(=[C])[C]=O;309.1361:[C](=[C])C1([C][C]([C]2C(=[C])C(=O)O[C]2[C]1)OC([C])=O)[C]OC([C])=O;310.144:[C](=[C])C1([C][C]([C][C]([C]1C(=[C])[C]=O)[O])OC([C])=O)[C]OC([C])=O;317.1422:[C](=[C])C1([C][C]([C]([C]=[C])[C][C]1C(=[C])[C]=O)OC([C])=O)[C]OC([C])=O;318.145:[C](=[C])C1([C][C]([C]([C]=[C])[C][C]1C(=[C])[C]=O)OC([C])=O)[C]OC([C])=O;319.1196:[C](=[C])C1([C][C]([C]2C(=[C])C(=O)O[C]2[C]1C(=[C])[C]=O)OC([C])=O)[C][O];322.1386:[C](=[C])[C]1[C]2[C](C(=[C])C(=O)O2)[C]([C]C1([C])[C]OC([C])=O)OC([C])=O;335.1526:[C](=[C])C1([C][C]([C]2C(=[C])C(=O)O[C]2[C]1[C]=[C])OC([C])=O)[C]OC([C])=O;336.1559:[C](=[C])C1([C][C]([C]([C]=[C])[C]([C]1C(=[C])[C]=O)[O])OC([C])=O)[C]OC([C])=O 362.136553044 CNP0200597 C19H22O7 87.0442:[C4H6O2]+H+;149.0584:[C9H11O2-2H]+;219.016:[C11H9O5-2H]+;221.0482:[C11H9O5]+;225.0795:[C11H12O5]+H+;243.0893:[C15H16O3-H]+;245.1204:[C15H16O3]+H+;246.1242:[C15H16O3+H]+H+;247.1012:[C14H14O4]+H+;259.0488:[C14H13O5-2H]+;259.0996:[C15H16O4-H]+;263.1314:[C15H16O4+2H]+H+;264.1341:[C15H19O4]+H+;273.1154:[C16H18O4-H]+;274.073:[C15H14O5]+;274.1198:[C16H18O4]+;275.0946:[C15H14O5]+H+;277.1104:[C15H16O5]+H+;279.0909:[C14H16O6-H]+;281.1418:[C15H19O5+H]+H+;282.1473:[C15H19O5+2H]+H+;283.1224:[C14H16O6+2H]+H+;289.149:[C17H21O4]+;291.1258:[C16H17O5+H]+H+;291.1659:[C17H21O4+H]+H+;292.1264:[C16H20O5]+;293.1068:[C15H16O6]+H+;295.1188:[C15H18O6]+H+;305.1055:[C16H16O6]+H+;307.1581:[C17H21O5+H]+H+;309.1361:[C16H19O6+H]+H+;310.144:[C16H20O6+H]+H+;317.1422:[C18H22O5-H]+;318.145:[C18H22O5]+;319.1196:[C17H19O6]+;322.1386:[C17H19O6+2H]+H+;335.1526:[C18H21O6+H]+H+;336.1559:[C18H22O6+H]+H+ UHFFFAOYSA YOZNVFKYBMWRIK 724.1197491153964 87.0442_7.0;149.0584_7.8;219.016_6.8;221.0482_13.8;225.0795_7.5;243.0893_6.3;245.1204_126.9;246.1242_17.4;247.1012_10.0;259.0488_7.3;259.0996_7.6;263.1314_174.4;264.1341_13.5;273.1154_50.7;274.073_25.4;274.1198_7.8;275.0946_39.6;277.1104_25.4;279.0909_10.6;281.1418_117.3;282.1473_17.4;283.1224_6.5;289.149_6.3;291.1258_65.0;291.1659_12.4;292.1264_7.9;293.1068_34.9;295.1188_17.4;305.1055_15.7;307.1581_12.1;309.1361_66.6;310.144_6.5;317.1422_253.7;318.145_34.9;319.1196_15.5;322.1386_7.1;335.1526_999.0;336.1559_174.4 38 74 977 977_CNP0200597 0.9501837622240659 0.9822852558665248 InChI=1S/C19H22O7/c1-9(21)24-7-12-8-25-18(26-10(2)22)15-11(6-20)5-13(23)16-17(14(12)15)19(16,3)4/h5-6,8,14-18H,7H2,1-4H3 448.0;1060.0;796.0;1903.0;796.0;1244.0;1044.0;1156.0;1308.0;1308.0;820.0;720.0;820.0;708.0;1256.0;1256.0;796.0;896.0;1244.0;808.0;696.0;708.0;696.0;720.0;1156.0;696.0;796.0;1144.0;1180.0;448.0;808.0;1044.0;1144.0;708.0;1144.0;696.0;796.0;1068.0;1068.0;360.0;960.0 2 87.0442:C([C])(=O)O[C][C];91.054:[C]([C])[C]1[C]C1([C])[C];149.0584:[C](=[C]C([C]1[C]C1([C])[C])=O)[C]=O;219.016:C([C])(=O)O[C]1[C](C(=[C][C]=O)[C]=O)[C][C]=[C]O1;221.0482:C([C])(=O)O[C]1[C](C(=[C][C]=O)[C]=O)[C][C]=[C]O1;225.0795:C([C])(=O)O[C]1[C](C(=[C])[C]=O)[C]C([C][O])=[C]O1;238.0512:C([C])(=O)O[C]1[C]([C][C]=O)[C]C([C]O[C]=O)=[C]O1;239.0628:C([C])(=O)O[C]1[C]([C][C]=O)[C]C([C]O[C]=O)=[C]O1;243.0893:C1(=[C]C([C]2[C]([C]3C([C])=[C]O[C][C]13)C2([C])[C])=O)[C]=O;245.1204:C1(=[C]C([C]2[C]([C]3C([C])=[C]O[C][C]13)C2([C])[C])=O)[C]=O;246.1242:C1(=[C]C([C]2[C]([C]3C([C])=[C]O[C][C]13)C2([C])[C])=O)[C]=O;247.1012:C1(=[C]C([C]2[C]([C]3[C]=[C]O[C]([C]13)[O])C2([C])[C])=O)[C]=O;257.0817:C1(=[C]C([C]2[C]([C](C([C]O[C]=O)=[C])[C]1)C2([C])[C])=O)[C]=O;259.0488:C([C])(=O)O[C]1[C]2C(=[C]C([C][C][C]2C([C])=[C]O1)=O)[C]=O;259.0996:C([C])(=O)O[C]1[C]2[C]=[C]C([C]3[C]([C]2[C]=[C]O1)C3([C])[C])=O;263.1314:C([C])(=O)O[C]1[C]2[C]=[C]C([C]3[C]([C]2[C]=[C]O1)C3([C])[C])=O;264.1341:C([C])(=O)O[C]1[C](C(=[C])[C]=O)[C]([C]=[C]O1)[C]2[C]C2([C])[C];273.1154:C([C])(=O)O[C]C(=[C])[C]1[C]C(=[C]C([C]2[C]1C2([C])[C])=O)[C]=O;274.073:C1(=[C]C([C]2[C]([C]3[C]=[C]O[C]([C]13)O[C]=O)C2([C])[C])=O)[C]=O;274.1198:C([C])(=O)O[C]C(=[C])[C]1[C]C(=[C]C([C]2[C]1C2([C])[C])=O)[C]=O;275.0946:C1(=[C]C([C]2[C]([C]3[C]=[C]O[C]([C]13)O[C]=O)C2([C])[C])=O)[C]=O;277.1104:C1(=[C]C([C]2[C]([C]3C([C][O])=[C]O[C]([C]13)[O])C2([C])[C])=O)[C]=O;279.0909:C([C])(=O)O[C]1[C]2C(=[C]C([C][C][C]2C([C][O])=[C]O1)=O)[C]=O;281.1418:C([C])(=O)O[C]C1=[C]O[C]([C][C]1[C]2[C]C2([C])[C])OC([C])=O;282.1473:C([C])(=O)O[C]C1=[C]O[C]([C][C]1[C]2[C]C2([C])[C])OC([C])=O;283.0844:C([C])(=O)O[C][C]=[C]O[C]([C]C(=[C][C]=O)[C]=O)OC([C])=O;289.149:C([C])(=O)O[C][C]1C(=[C]C([C]2[C]([C]1C([C])=[C])C2([C])[C])=O)[C]=O;291.1258:C([C])(=O)O[C]1[C]2C(=[C]C([C]3[C]([C]2[C]=[C]O1)C3([C])[C])=O)[C]=O;292.1264:C([C])(=O)O[C]C(=[C][O])[C]1[C]C(=[C]C([C]2[C]1C2([C])[C])=O)[C]=O;293.1068:C([C])(=O)O[C]1[C][C](C([C]O[C]=O)=[C]O1)[C]2[C]([C]=O)C2([C])[C];295.1188:C([C])(=O)O[C]1[C][C](C([C]O[C]=O)=[C]O1)[C]2[C]([C]=O)C2([C])[C];305.1055:C1(=[C]C([C]2[C]([C]3C([C]O[C]=O)=[C]O[C]([C]13)[O])C2([C])[C])=O)[C]=O;307.1581:C([C])(=O)O[C]C1=[C]O[C]([C]([C]=[C])[C]1[C]2[C]C2([C])[C])OC([C])=O;309.1361:C([C])(=O)O[C]C1=[C]O[C]([C][C]1[C]2[C]([C]=O)C2([C])[C])OC([C])=O;310.144:C([C])(=O)O[C]C1=[C]O[C]([C][C]1[C]2[C]([C]=O)C2([C])[C])OC([C])=O;317.1422:C([C])(=O)O[C]C(=[C])[C]1[C]([C]=[C]C([C]2[C]1C2([C])[C])=O)[C]OC([C])=O;318.145:C([C])(=O)O[C]C(=[C])[C]1[C]([C]=[C]C([C]2[C]1C2([C])[C])=O)[C]OC([C])=O;319.1196:C([C])(=O)O[C]1[C]2C(=[C]C([C]3[C]([C]2C([C][O])=[C]O1)C3([C])[C])=O)[C]=O;322.1386:C([C])(=O)O[C]C1=[C]O[C]([C][C]1[C]2[C](C([C])=O)C2([C])[C])OC([C])=O;335.1526:C([C])(=O)O[C]C1=[C]O[C]([C]2[C]=[C]C([C]3[C]([C]12)C3([C])[C])=O)OC([C])=O;336.1559:C([C])(=O)O[C]C1=[C]O[C]([C](C(=[C])[C]=O)[C]1[C]2[C]C2([C])[C])OC([C])=O 362.136553044 CNP0263020 C19H22O7 87.0442:[C4H5O2+H]+H+;91.054:[C7H9-2H]+;149.0584:[C9H10O2-H]+;219.016:[C11H9O5-2H]+;221.0482:[C11H9O5]+;225.0795:[C11H11O5+H]+H+;238.0512:[C11H10O6]+;239.0628:[C11H10O6]+H+;243.0893:[C15H16O3-H]+;245.1204:[C15H16O3]+H+;246.1242:[C15H16O3+H]+H+;247.1012:[C14H14O4]+H+;257.0817:[C15H15O4-2H]+;259.0488:[C14H13O5-2H]+;259.0996:[C15H16O4-H]+;263.1314:[C15H16O4+2H]+H+;264.1341:[C15H17O4+2H]+H+;273.1154:[C16H18O4-H]+;274.073:[C15H14O5]+;274.1198:[C16H18O4]+;275.0946:[C15H14O5]+H+;277.1104:[C15H16O5]+H+;279.0909:[C14H13O6+H]+H+;281.1418:[C15H20O5]+H+;282.1473:[C15H20O5+H]+H+;283.0844:[C13H13O7+H]+H+;289.149:[C17H19O4+H]+H+;291.1258:[C16H17O5+H]+H+;292.1264:[C16H18O5+H]+H+;293.1068:[C15H17O6]+;295.1188:[C15H17O6+H]+H+;305.1055:[C16H16O6]+H+;307.1581:[C17H21O5+H]+H+;309.1361:[C16H20O6]+H+;310.144:[C16H20O6+H]+H+;317.1422:[C18H21O5]+;318.145:[C18H21O5]+H+;319.1196:[C17H19O6]+;322.1386:[C17H21O6]+H+;335.1526:[C18H21O6+H]+H+;336.1559:[C18H22O6+H]+H+ UHFFFAOYSA BBDUUGKBZZEQDJ 720.8680337348491 87.0442_7.0;91.054_9.2;149.0584_7.8;219.016_6.8;221.0482_13.8;225.0795_7.5;238.0512_25.4;239.0628_7.1;243.0893_6.3;245.1204_126.9;246.1242_17.4;247.1012_10.0;257.0817_23.8;259.0488_7.3;259.0996_7.6;263.1314_174.4;264.1341_13.5;273.1154_50.7;274.073_25.4;274.1198_7.8;275.0946_39.6;277.1104_25.4;279.0909_10.6;281.1418_117.3;282.1473_17.4;283.0844_7.0;289.149_6.3;291.1258_65.0;292.1264_7.9;293.1068_34.9;295.1188_17.4;305.1055_15.7;307.1581_12.1;309.1361_66.6;310.144_6.5;317.1422_253.7;318.145_34.9;319.1196_15.5;322.1386_7.1;335.1526_999.0;336.1559_174.4 41 74 977 977_CNP0263020 0.9297717322333554 0.9766523005994966 InChI=1S/C19H22O7/c1-10-4-5-14(22)13(9-21)7-16-17(12(3)19(24)26-16)15(6-10)25-18(23)11(2)8-20/h4,7,15-17,20-21H,2-3,5-6,8-9H2,1H3 460.0;696.0;796.0;1156.0;1244.0;696.0;1044.0;1144.0;1508.0;820.0;720.0;820.0;708.0;1520.0;820.0;460.0;1256.0;1168.0;696.0;1068.0;696.0;360.0;796.0;1144.0;1504.0;1392.0;1592.0;1156.0;808.0;1404.0;708.0;896.0;1056.0;1392.0;348.0;1144.0;708.0;1604.0;808.0;808.0;708.0;796.0;796.0 2 87.0442:C(=[C])([C][O])[C]=O;149.0584:C([C])(=[C])[C][C]OC(C(=[C])[C])=O;221.0482:C1(=[C])[C]([C]([C])O[C]=O)[C]([C]=[C][C][O])OC1=O;225.0795:C(=[C])([C][O])C(=O)O[C]([C])[C]1C(=[C])C(=O)O[C]1;238.0512:C1(=[C])[C]([C]O[C]=O)[C]([C]=C([C][O])[C]=O)OC1=O;239.0628:C1(=[C])[C]([C]O[C]=O)[C]([C]=C([C][O])[C]=O)OC1=O;243.0673:C([C])(=[C])[C][C]([C]1C(=[C])C(=O)O[C]1[C])OC([C]=[C])=O;243.0893:[C]1[C]=C([C])[C][C][C]2C(=[C])C(=O)O[C]2[C]=C([C])C1=O;245.1204:[C]1[C]=C([C])[C][C][C]2C(=[C])C(=O)O[C]2[C]=C([C])C1=O;246.1242:[C]1[C]=C([C])[C][C][C]2C(=[C])C(=O)O[C]2[C]=C([C])C1=O;247.1012:[C]1[C]=[C][C][C][C]2C(=[C])C(=O)O[C]2[C]=C([C][O])C1=O;257.0817:C([C])(=[C])[C][C]([C]1C(=[C])C(=O)O[C]1[C])OC(C(=[C])[C])=O;259.0996:[C]1[C]=C([C])[C][C]([C]2C(=[C])C(=O)O[C]2[C]=C([C])C1=O)[O];263.1314:[C]1[C]=C([C])[C][C][C]2C(=[C])C(=O)O[C]2[C]=C([C][O])C1=O;264.1341:[C]1[C]=C([C])[C][C]([C][C][C]=C([C][O])C1=O)OC([C]=[C])=O;273.1154:[C]1[C]=C([C])[C][C]([C][C][C]=C([C][O])C1=O)OC(C(=[C])[C])=O;274.073:[C]1[C]=C([C])[C][C]([C]2C(=[C])C(=O)O[C]2[C]=[C]C1=O)O[C]=O;274.1198:[C]1[C]=C([C])[C][C]([C][C][C]=C([C][O])C1=O)OC(C(=[C])[C])=O;275.0946:[C]1[C]=C([C])[C][C]([C]2C(=[C])C(=O)O[C]2[C]=[C]C1=O)O[C]=O;277.1104:[C]1[C]=C([C])[C][C]([C]2C(=[C])C(=O)O[C]2[C]=C([C][O])C1=O)[O];279.0909:C(=[C])([C][O])C(=O)O[C]([C])[C]1C(=[C])C(=O)O[C]1[C]=[C][C][O];281.1418:[C]([C]=C([C])[C][C]([C])OC(C(=[C])[C][O])=O)C(C(=[C])[C][O])=O;282.1473:[C][C]=C([C])[C][C]([C][C]([C]=[C][C][O])[O])OC(C(=[C])[C][O])=O;283.0844:C(=[C])([C][O])C(=O)O[C][C][C]([C]=C([C][O])C([C])=O)O[C]=O;283.1224:[C]([C]=C([C])[C][C]([C][C]O[C]=O)OC(C(=[C])[C][O])=O)[C]=O;289.149:[C]1[C]=C([C])[C][C]([C]([C]=[C])[C][C]=C([C][O])C1=O)OC([C]=[C])=O;291.1258:[C]1[C]=C([C])[C][C]([C][C][C]=C([C][O])C1=O)OC(C(=[C])[C][O])=O;291.1659:[C][C]=C([C])[C][C]([C]([C]=[C])[C][C]=[C][C][O])OC(C(=[C])[C][O])=O;292.1264:[C]1[C]=C([C])[C][C]([C][C][C]=C([C][O])C1=O)OC(C(=[C])[C][O])=O;293.1068:[C]1[C]=[C][C][C]([C]2C(=[C])C(=O)O[C]2[C]=C([C][O])C1=O)O[C]=O;295.1188:[C]([C]=C([C])[C][C]OC(C(=[C])[C][O])=O)C(C(=[C][C][O])[C][O])=O;297.0995:C(=[C])([C][O])C(=O)O[C]([C])[C][C]([C]=C([C][O])C([C])=O)O[C]=O;305.1055:[C]1[C]=C([C])[C][C]([C]2C(=[C])C(=O)O[C]2[C]=C([C][O])C1=O)O[C]=O;307.1581:[C]([C]=C([C])[C][C]([C][C]=[C])OC(C(=[C])[C][O])=O)C(C(=[C])[C][O])=O;309.1361:[C]1[C]=C([C])[C][C]([C][C]([C]=C([C][O])C1=O)[O])OC(C(=[C])[C][O])=O;309.1729:[C][C]=C([C])[C][C]([C]([C]=[C])[C]([C]=[C][C][O])[O])OC(C(=[C])[C][O])=O;310.144:[C]1[C]=C([C])[C][C]([C][C]([C]=C([C][O])C1=O)[O])OC(C(=[C])[C][O])=O;317.1422:[C]1[C]=C([C])[C][C]([C]([C]=[C])[C][C]=C([C][O])C1=O)OC(C(=[C])[C][O])=O;318.145:[C]1[C]=C([C])[C][C]([C]([C]=[C])[C][C]=C([C][O])C1=O)OC(C(=[C])[C][O])=O;319.1196:C([C])(=[C])[C][C]([C]1C(=[C])C(=O)O[C]1[C]=[C][C][O])OC(C(=[C])[C][O])=O;322.1386:C([C])(=[C])[C][C]([C]1C(=[C])C(=O)O[C]1[C]=[C][C][O])OC(C(=[C])[C][O])=O;335.1526:[C][C]=C([C])[C][C]([C]1C(=[C])C(=O)O[C]1[C]=[C][C][O])OC(C(=[C])[C][O])=O;336.1559:[C][C]=C([C])[C][C]([C]1C(=[C])C(=O)O[C]1[C]=[C][C][O])OC(C(=[C])[C][O])=O 362.136553044 CNP0292876 C19H22O7 87.0442:[C4H5O2+H]+H+;149.0584:[C9H10O2-H]+;221.0482:[C11H11O5-2H]+;225.0795:[C11H12O5]+H+;238.0512:[C11H9O6]+H+;239.0628:[C11H9O6+H]+H+;243.0673:[C14H13O4-2H]+;243.0893:[C15H16O3-H]+;245.1204:[C15H16O3]+H+;246.1242:[C15H16O3+H]+H+;247.1012:[C14H14O4]+H+;257.0817:[C15H15O4-2H]+;259.0996:[C15H16O4-H]+;263.1314:[C15H17O4+H]+H+;264.1341:[C15H17O4+2H]+H+;273.1154:[C16H18O4-H]+;274.073:[C15H14O5]+;274.1198:[C16H18O4]+;275.0946:[C15H14O5]+H+;277.1104:[C15H17O5]+;279.0909:[C14H16O6-H]+;281.1418:[C15H19O5+H]+H+;282.1473:[C15H20O5+H]+H+;283.0844:[C13H14O7]+H+;283.1224:[C14H16O6+2H]+H+;289.149:[C17H19O4+H]+H+;291.1258:[C16H20O5-H]+;291.1659:[C17H22O4]+H+;292.1264:[C16H20O5]+;293.1068:[C15H14O6+2H]+H+;295.1188:[C15H19O6]+;297.0995:[C14H16O7]+H+;305.1055:[C16H17O6]+;307.1581:[C17H21O5+H]+H+;309.1361:[C16H20O6]+H+;309.1729:[C17H22O5+2H]+H+;310.144:[C16H20O6+H]+H+;317.1422:[C18H22O5-H]+;318.145:[C18H22O5]+;319.1196:[C17H20O6-H]+;322.1386:[C17H20O6+H]+H+;335.1526:[C18H22O6]+H+;336.1559:[C18H22O6+H]+H+ UHFFFAOYSA WECVTSTZMRRADI 716.7341862977551 87.0442_7.0;149.0584_7.8;221.0482_13.8;225.0795_7.5;238.0512_25.4;239.0628_7.1;243.0673_6.8;243.0893_6.3;245.1204_126.9;246.1242_17.4;247.1012_10.0;257.0817_23.8;259.0996_7.6;263.1314_174.4;264.1341_13.5;273.1154_50.7;274.073_25.4;274.1198_7.8;275.0946_39.6;277.1104_25.4;279.0909_10.6;281.1418_117.3;282.1473_17.4;283.0844_7.0;283.1224_6.5;289.149_6.3;291.1258_65.0;291.1659_12.4;292.1264_7.9;293.1068_34.9;295.1188_17.4;297.0995_15.1;305.1055_15.7;307.1581_12.1;309.1361_66.6;309.1729_17.4;310.144_6.5;317.1422_253.7;318.145_34.9;319.1196_15.5;322.1386_7.1;335.1526_999.0;336.1559_174.4 43 74 977 977_CNP0292876 0.9818869666056261 0.9745415824634224 InChI=1S/C19H22O7/c1-11-7-5-6-8-19(4,23)9-15-16(17(11)25-13(3)21)14(18(22)26-15)10-24-12(2)20/h5,9,17,23H,6,8,10H2,1-4H3 1060.0;708.0;808.0;2144.0;1256.0;1932.0;1784.0;1244.0;696.0;696.0;696.0;1244.0;820.0;720.0;820.0;708.0;1256.0;1244.0;820.0;920.0;1256.0;808.0;696.0;908.0;696.0;720.0;1056.0;1520.0;1868.0;696.0;1404.0;920.0;448.0;796.0;1056.0;1156.0;696.0;696.0;1308.0;1520.0;2132.0;1668.0;808.0;708.0;360.0;1056.0;2132.0 2 87.0442:C([C])(=O)O[C][C];91.054:[C]([C]=C=C([C])[C])[C];149.0584:C(=[C])=C([C])[C]([C][C])OC([C])=O;219.016:C([C])(=[C])[C](C1=C([C][O])C(=O)O[C]1)OC([C])=O;221.0482:[C]([C])C([C])([C]=C1[C]=C([C]O[C]=O)C(=O)O1)[O];225.0795:C([C])(=O)O[C]C1=[C]C(=[C]C([C])([C])[O])OC1=O;238.0512:C([C])(=O)O[C]C1=C(C(=[C])OC1=O)[C]OC([C])=O;239.0628:C([C])(=O)O[C]C1=C(C(=[C])OC1=O)[C]OC([C])=O;243.0673:[C]([C]=C=C([C])[C](C1=[C]C(=O)OC1=[C])OC([C])=O)[C];243.0893:[C]1[C]=C=C([C])[C]C2=C([C])C(=O)OC2=[C]C([C])([C]1)[O];245.1204:[C]1[C]=C=C([C])[C]C2=C([C])C(=O)OC2=[C]C([C])([C]1)[O];246.1242:[C]1[C]=C=C([C])[C]C2=C([C])C(=O)OC2=[C]C([C])([C]1)[O];247.1012:[C]1[C]=C=C([C])[C](C2=[C]C(=O)OC2=[C]C([C])([C]1)[O])[O];257.0817:[C]([C]=C=C([C])[C](C1=C([C])C(=O)OC1=[C])OC([C])=O)[C];259.0488:C(=[C])=C([C])[C](C1=[C]C(=O)OC1=[C][C]([C])[O])OC([C])=O;259.0996:[C]1[C]=C=C([C])[C](C2=C([C])C(=O)OC2=[C]C([C])([C]1)[O])[O];263.1314:[C]1[C]=C=C([C])[C](C2=C([C])C(=O)OC2=[C]C([C])([C]1)[O])[O];264.1341:[C]1[C]=C=C([C])[C](C(=[C])C(=[C]C([C])([C]1)[O])[O])OC([C])=O;273.1154:[C]1[C]=C=C([C])[C](C2=[C]C(=O)OC2=[C][C]([C])[C]1)OC([C])=O;274.073:[C]1[C]=C=[C][C](C2=[C]C(=O)OC2=[C]C([C])([C]1)[O])OC([C])=O;274.1198:[C]1[C]=C=C([C])[C](C2=[C]C(=O)OC2=[C][C]([C])[C]1)OC([C])=O;275.0946:[C]1[C]=C=[C][C](C2=[C]C(=O)OC2=[C]C([C])([C]1)[O])OC([C])=O;277.1104:[C]1[C]=C=C([C])[C](C2=C([C][O])C(=O)OC2=[C]C([C])([C]1)[O])[O];279.0909:C([C])(=O)O[C]C1=C(C(=[C][C]([C])[C])OC1=O)[C]OC([C])=O;281.1418:[C]([C])C([C])([C]=C1C(=C([C])C(=O)O1)[C]([C][C])OC([C])=O)[O];282.1473:[C]([C])[C]C([C])([C]=[C]C(=[C][C]OC([C])=O)[C]OC([C])=O)[O];283.0844:C([C])(=O)O[C]C1=C(C(=[C][C]([C])[O])OC1=O)[C]OC([C])=O;283.1224:[C]([C])C([C])([C]=C(C(=[C][C]OC([C])=O)[C]OC([C])=O)[O])[O];289.149:[C]1[C]=C=C([C])[C](C2=C([C])C(=O)OC2=[C][C]([C])[C]1)OC([C])=O;291.1258:[C]1[C]=C=C([C])[C](C2=[C]C(=O)OC2=[C]C([C])([C]1)[O])OC([C])=O;292.1264:[C]([C]=C=[C][C])[C]C([C])([C]=C1[C]=C([C]OC([C])=O)C(=O)O1)[O];293.1068:[C]([C])[C]([C])[C]=C1C(=C([C]OC([C])=O)C(=O)O1)[C]OC([C])=O;295.1188:[C]([C]=C=C([C])[C]([C]=C([C]OC([C])=O)C(=O)[O])OC([C])=O)[C];297.0995:C([C])(=O)O[C]C1=C(C(=[C]C([C])([C])[O])OC1=O)[C]OC([C])=O;305.1055:[C][C]=C=C([C])[C](C1=C([C]OC([C])=O)C(=O)OC1=[C])OC([C])=O;307.1581:[C]([C]=C=C([C])[C]([C]=[C][C]OC([C])=O)OC([C])=O)[C]C([C])([C])[O];309.1361:[C]([C])C([C])([C]=C1C(=C([C][O])C(=O)O1)[C](C([C])=[C])OC([C])=O)[O];309.1729:[C]([C])[C]C([C])([C]=[C]C(=[C][C]OC([C])=O)[C]([C][C])OC([C])=O)[O];310.144:[C]([C])C([C])([C]=C(C(=[C][C]OC([C])=O)[C]([C][C])OC([C])=O)[O])[O];317.1422:[C]1[C]=C=C([C])[C](C(=[C][C]OC([C])=O)[C]=[C]C([C])([C]1)[O])OC([C])=O;318.145:[C]1[C]=C=C([C])[C](C(=[C][C]OC([C])=O)[C]=[C]C([C])([C]1)[O])OC([C])=O;319.1196:[C]1[C]=C=C([C])[C](C2=C([C][O])C(=O)OC2=[C]C([C])([C]1)[O])OC([C])=O;322.1386:[C]([C]=C=C([C])[C]([C]=C([C]OC([C])=O)[C]=O)OC([C])=O)[C][C]([C])[O];325.1694:[C]([C])[C]C([C])([C]=C(C(=[C][C]OC([C])=O)[C]([C][C])OC([C])=O)[O])[O];335.1526:[C]1[C]=C=C([C])[C](C(=[C][C]OC([C])=O)C(=[C]C([C])([C]1)[O])[O])OC([C])=O;336.1559:[C]1[C]=C=C([C])[C](C(=[C][C]OC([C])=O)C(=[C]C([C])([C]1)[O])[O])OC([C])=O;337.1541:[C]([C])[C]C([C])([C]=[C]C(=C([C]OC([C])=O)[C]=O)[C]([C][C])OC([C])=O)[O] 362.136553044 CNP0311627 C19H22O7 87.0442:[C4H5O2+H]+H+;91.054:[C7H9-2H]+;149.0584:[C9H8O2]+H+;219.016:[C11H9O5-2H]+;221.0482:[C11H11O5-2H]+;225.0795:[C11H12O5]+H+;238.0512:[C11H10O6]+;239.0628:[C11H10O6]+H+;243.0673:[C14H13O4-2H]+;243.0893:[C15H16O3-H]+;245.1204:[C15H16O3]+H+;246.1242:[C15H16O3+H]+H+;247.1012:[C14H14O4]+H+;257.0817:[C15H15O4-2H]+;259.0488:[C14H13O5-2H]+;259.0996:[C15H16O4-H]+;263.1314:[C15H16O4+2H]+H+;264.1341:[C15H17O4+2H]+H+;273.1154:[C16H15O4+H]+H+;274.073:[C15H14O5]+;274.1198:[C16H15O4+2H]+H+;275.0946:[C15H14O5]+H+;277.1104:[C15H16O5]+H+;279.0909:[C14H14O6]+H+;281.1418:[C15H18O5+2H]+H+;282.1473:[C15H19O5+2H]+H+;283.0844:[C13H14O7]+H+;283.1224:[C14H18O6]+H+;289.149:[C17H18O4+2H]+H+;291.1258:[C16H17O5+H]+H+;292.1264:[C16H18O5+H]+H+;293.1068:[C15H16O6]+H+;295.1188:[C15H17O6+H]+H+;297.0995:[C14H16O7]+H+;305.1055:[C16H16O6]+H+;307.1581:[C17H22O5]+H+;309.1361:[C16H18O6+2H]+H+;309.1729:[C17H22O5+2H]+H+;310.144:[C16H21O6]+H+;317.1422:[C18H22O5-H]+;318.145:[C18H22O5]+;319.1196:[C17H19O6]+;322.1386:[C17H21O6]+H+;325.1694:[C17H22O6+2H]+H+;335.1526:[C18H22O6]+H+;336.1559:[C18H22O6+H]+H+;337.1541:[C18H22O6+2H]+H+ UHFFFAOYSA RLPMDLKULWNQNO 715.1851971182543 87.0442_7.0;91.054_9.2;149.0584_7.8;219.016_6.8;221.0482_13.8;225.0795_7.5;238.0512_25.4;239.0628_7.1;243.0673_6.8;243.0893_6.3;245.1204_126.9;246.1242_17.4;247.1012_10.0;257.0817_23.8;259.0488_7.3;259.0996_7.6;263.1314_174.4;264.1341_13.5;273.1154_50.7;274.073_25.4;274.1198_7.8;275.0946_39.6;277.1104_25.4;279.0909_10.6;281.1418_117.3;282.1473_17.4;283.0844_7.0;283.1224_6.5;289.149_6.3;291.1258_65.0;292.1264_7.9;293.1068_34.9;295.1188_17.4;297.0995_15.1;305.1055_15.7;307.1581_12.1;309.1361_66.6;309.1729_17.4;310.144_6.5;317.1422_253.7;318.145_34.9;319.1196_15.5;322.1386_7.1;325.1694_15.2;335.1526_999.0;336.1559_174.4;337.1541_17.4 47 74 977 977_CNP0311627 0.9080666023051889 0.9713510257917788 InChI=1S/C19H22O7/c1-10-5-15(22)7-14(9-24-12(3)20)8-17-18(11(2)19(23)26-17)16(6-10)25-13(4)21/h8,16-18H,1-2,5-7,9H2,3-4H3 696.0;696.0;796.0;1056.0;1244.0;1044.0;1156.0;1592.0;1492.0;820.0;720.0;820.0;708.0;1244.0;820.0;920.0;1244.0;1068.0;696.0;1068.0;696.0;696.0;796.0;1144.0;1504.0;1392.0;1404.0;1180.0;448.0;1404.0;708.0;796.0;696.0;1392.0;708.0;1144.0;708.0;1604.0;808.0;1592.0;808.0;708.0;360.0;796.0 2 87.0442:C([C])(=O)O[C][C];149.0584:[C](=[C])[C][C][C]1C(=[C])C(=O)O[C]1;219.016:C1(=[C])[C][C]([C]=C([C][C]=O)[C]O[C]=O)OC1=O;221.0482:C1(=[C])[C][C]([C]=C([C][C]=O)[C]O[C]=O)OC1=O;225.0795:C1(=[C])[C]([C]OC([C])=O)[C]([C]=[C][C][O])OC1=O;238.0512:C([C])(=O)O[C][C]=[C][C]([C][C]OC([C])=O)O[C]=O;239.0628:C([C])(=O)O[C][C]=[C][C]([C][C]OC([C])=O)O[C]=O;243.0893:C1(=[C])[C]C([C]C(=[C][C]2[C](C(=[C])C(=O)O2)[C][C]1)[C])=O;245.1204:C1(=[C])[C]C([C]C(=[C][C]2[C](C(=[C])C(=O)O2)[C][C]1)[C])=O;246.1242:C1(=[C])[C]C([C]C(=[C][C]2[C](C(=[C])C(=O)O2)[C][C]1)[C])=O;247.1012:C1(=[C])[C]C([C][C]=[C][C]2[C](C(=[C])C(=O)O2)[C]([C]1)[O])=O;259.0488:[C](=[C])[C]C([C]C(=[C][C]1[C]C(=[C])C(=O)O1)[C]O[C]=O)=O;259.0996:C1(=[C])[C]C([C]C(=[C][C]2[C](C(=[C])C(=O)O2)[C]([C]1)[O])[C])=O;263.1314:C1(=[C])[C]C([C]C(=[C][C]2[C](C(=[C])C(=O)O2)[C]([C]1)[O])[C])=O;264.1341:C(=[C])([C])[C][C]([C]1C(=[C])C(=O)O[C]1[C]=[C][C])OC([C])=O;273.1154:C1(=[C])[C]C([C][C]=[C][C][C](C(=[C])[C]=O)[C]([C]1)OC([C])=O)=O;274.073:C1(=[C])[C]C([C][C]=[C][C]2[C](C(=[C])C(=O)O2)[C]([C]1)O[C]=O)=O;274.1198:C1(=[C])[C]C([C][C]=[C][C][C](C(=[C])[C]=O)[C]([C]1)OC([C])=O)=O;275.0946:C1(=[C])[C]C([C][C]=[C][C]2[C](C(=[C])C(=O)O2)[C]([C]1)O[C]=O)=O;277.1104:[C](=[C])[C]C([C]C(=[C][C]1[C]C(=[C])C(=O)O1)[C]OC([C])=O)=O;279.0909:C1(=[C])[C]([C]([C])OC([C])=O)[C]([C]=[C][C]OC([C])=O)OC1=O;281.1418:C(=[C])([C]C([C]C(=[C])[C]OC([C])=O)=O)[C][C]([C])OC([C])=O;282.1473:C(=[C])([C])[C][C]([C][C]([C]=C([C])[C]OC([C])=O)[O])OC([C])=O;283.0844:C([C])(=O)O[C]C([C][C]=O)=[C][C]([C][C]OC([C])=O)O[C]=O;283.1224:C([C])(=O)O[C]C([C]C([C])=O)=[C][C]([C][C]([C])OC([C])=O)[O];289.149:C1(=[C])[C]C([C]C(=[C][C][C](C(=[C])[C]=O)[C]([C]1)OC([C])=O)[C])=O;291.1258:C1(=[C])[C]C([C][C]=[C][C]2[C](C(=[C])C(=O)O2)[C]([C]1)OC([C])=O)=O;291.1659:C(=[C])([C])[C][C]([C]([C]=[C])[C][C]=C([C])[C]OC([C])=O)OC([C])=O;292.1264:C1(=[C])[C]C([C]C(=[C][C][C][C]([C]1)OC([C])=O)[C]OC([C])=O)=O;293.1068:C1(=[C])[C]([C]([C])OC([C])=O)[C]([C]=C([C])[C]OC([C])=O)OC1=O;295.1188:C1(=[C])[C]([C]([C])OC([C])=O)[C]([C]=C([C])[C]OC([C])=O)OC1=O;297.0995:C([C])(=O)O[C]C([C]C([C])=O)=[C][C]([C][C]OC([C])=O)O[C]=O;305.1055:C1(=[C])[C]C([C]C(=[C][C]2[C](C(=[C])C(=O)O2)[C]([C]1)[O])[C]O[C]=O)=O;307.1581:C(=[C])([C]C([C]C(=[C])[C]OC([C])=O)=O)[C][C]([C][C]=[C])OC([C])=O;309.1361:C1(=[C])[C]C([C]C(=[C][C]([C][C]([C]1)OC([C])=O)[O])[C]OC([C])=O)=O;309.1729:C(=[C])([C])[C][C]([C]([C]=[C])[C]([C]=C([C])[C]OC([C])=O)[O])OC([C])=O;310.144:C1(=[C])[C]C([C]C(=[C][C]([C][C]([C]1)OC([C])=O)[O])[C]OC([C])=O)=O;313.1323:C([C])(=O)O[C]C([C]C([C])=O)=[C][C]([C][C]([C])OC([C])=O)O[C]=O;317.1422:C1(=[C])[C]C([C]C(=[C][C][C]([C]=[C])[C]([C]1)OC([C])=O)[C]OC([C])=O)=O;318.145:C1(=[C])[C]C([C]C(=[C][C][C]([C]=[C])[C]([C]1)OC([C])=O)[C]OC([C])=O)=O;319.1196:C1(=[C])[C]C([C]C(=[C][C]2[C](C(=[C])C(=O)O2)[C]([C]1)OC([C])=O)[C][O])=O;322.1386:[C](=[C])[C][C]([C]1C(=[C])C(=O)O[C]1[C]=C([C])[C]OC([C])=O)OC([C])=O;335.1526:C(=[C])([C])[C][C]([C]1C(=[C])C(=O)O[C]1[C]=C([C])[C]OC([C])=O)OC([C])=O;336.1559:C(=[C])([C])[C][C]([C]1C(=[C])C(=O)O[C]1[C]=C([C])[C]OC([C])=O)OC([C])=O 362.136553044 CNP0183179 C19H22O7 87.0442:[C4H6O2]+H+;149.0584:[C9H9O2]+;219.016:[C11H9O5-2H]+;221.0482:[C11H9O5]+;225.0795:[C11H11O5+H]+H+;238.0512:[C11H12O6-2H]+;239.0628:[C11H12O6-H]+;243.0893:[C15H16O3-H]+;245.1204:[C15H16O3]+H+;246.1242:[C15H16O3+H]+H+;247.1012:[C14H14O4]+H+;259.0488:[C14H13O5-2H]+;259.0996:[C15H16O4-H]+;263.1314:[C15H16O4+2H]+H+;264.1341:[C15H17O4+2H]+H+;273.1154:[C16H17O4]+;274.073:[C15H14O5]+;274.1198:[C16H17O4]+H+;275.0946:[C15H14O5]+H+;277.1104:[C15H16O5]+H+;279.0909:[C14H16O6-H]+;281.1418:[C15H19O5+H]+H+;282.1473:[C15H20O5+H]+H+;283.0844:[C13H14O7]+H+;283.1224:[C14H18O6]+H+;289.149:[C17H19O4+H]+H+;291.1258:[C16H17O5+H]+H+;291.1659:[C17H22O4]+H+;292.1264:[C16H20O5]+;293.1068:[C15H18O6-H]+;295.1188:[C15H18O6]+H+;297.0995:[C14H16O7]+H+;305.1055:[C16H16O6]+H+;307.1581:[C17H21O5+H]+H+;309.1361:[C16H20O6]+H+;309.1729:[C17H22O5+2H]+H+;310.144:[C16H20O6+H]+H+;313.1323:[C15H18O7+2H]+H+;317.1422:[C18H22O5-H]+;318.145:[C18H22O5]+;319.1196:[C17H19O6]+;322.1386:[C17H20O6+H]+H+;335.1526:[C18H22O6]+H+;336.1559:[C18H22O6+H]+H+ UHFFFAOYSA ZWTOEUGVCUAKAN 712.8437486432099 87.0442_7.0;149.0584_7.8;219.016_6.8;221.0482_13.8;225.0795_7.5;238.0512_25.4;239.0628_7.1;243.0893_6.3;245.1204_126.9;246.1242_17.4;247.1012_10.0;259.0488_7.3;259.0996_7.6;263.1314_174.4;264.1341_13.5;273.1154_50.7;274.073_25.4;274.1198_7.8;275.0946_39.6;277.1104_25.4;279.0909_10.6;281.1418_117.3;282.1473_17.4;283.0844_7.0;283.1224_6.5;289.149_6.3;291.1258_65.0;291.1659_12.4;292.1264_7.9;293.1068_34.9;295.1188_17.4;297.0995_15.1;305.1055_15.7;307.1581_12.1;309.1361_66.6;309.1729_17.4;310.144_6.5;313.1323_13.3;317.1422_253.7;318.145_34.9;319.1196_15.5;322.1386_7.1;335.1526_999.0;336.1559_174.4 44 74 977 977_CNP0183179 0.980359757293423 0.9654722450564108 InChI=1S/C19H22O7/c1-10-7-16(25-13(4)21)18-11(2)19(23)26-17(18)8-14(5-6-15(10)22)9-24-12(3)20/h8,16-18H,1-2,5-7,9H2,3-4H3 696.0;696.0;796.0;1044.0;1244.0;1044.0;1156.0;1592.0;1492.0;820.0;720.0;820.0;708.0;1244.0;820.0;920.0;1244.0;1068.0;696.0;1068.0;696.0;696.0;796.0;1144.0;1504.0;1392.0;1180.0;448.0;1404.0;708.0;796.0;696.0;1392.0;708.0;1144.0;696.0;1604.0;796.0;1592.0;808.0;708.0;360.0;796.0 2 87.0442:C([C])(=O)O[C][C];149.0584:[C][C][C]=[C][C]1[C]C(=[C])C(=O)O1;219.016:C(=[C])([C][C]([C]1C(=[C])C(=O)O[C]1)O[C]=O)[C]=O;221.0482:C(=[C])([C][C]([C]1C(=[C])C(=O)O[C]1)O[C]=O)[C]=O;225.0795:C1(=[C])[C]([C]OC([C])=O)[C]([C]=[C][C][O])OC1=O;238.0512:C([C])(=O)O[C][C]=[C][C]([C][C]OC([C])=O)O[C]=O;239.0628:C([C])(=O)O[C][C]=[C][C]([C][C]OC([C])=O)O[C]=O;243.0893:[C]1[C]C(=[C][C]2[C](C(=[C])C(=O)O2)[C][C]C(=[C])C1=O)[C];245.1204:[C]1[C]C(=[C][C]2[C](C(=[C])C(=O)O2)[C][C]C(=[C])C1=O)[C];246.1242:[C]1[C]C(=[C][C]2[C](C(=[C])C(=O)O2)[C][C]C(=[C])C1=O)[C];247.1012:[C]1[C][C]=[C][C]2[C](C(=[C])C(=O)O2)[C]([C]C(=[C])C1=O)[O];259.0488:[C]([C]C(=[C][C]1[C]C(=[C])C(=O)O1)[C]O[C]=O)C([C]=[C])=O;259.0996:[C]1[C]C(=[C][C]2[C](C(=[C])C(=O)O2)[C]([C]C(=[C])C1=O)[O])[C];263.1314:[C]1[C]C(=[C][C]2[C](C(=[C])C(=O)O2)[C]([C]C(=[C])C1=O)[O])[C];264.1341:[C][C][C]=[C][C]1[C](C(=[C])C(=O)O1)[C]([C][C]=[C])OC([C])=O;273.1154:[C]1[C][C]=[C][C][C](C(=[C])[C]=O)[C]([C]C(=[C])C1=O)OC([C])=O;274.073:[C]1[C][C]=[C][C]2[C](C(=[C])C(=O)O2)[C]([C]C(=[C])C1=O)O[C]=O;274.1198:[C]1[C][C]=[C][C][C](C(=[C])[C]=O)[C]([C]C(=[C])C1=O)OC([C])=O;275.0946:[C]1[C][C]=[C][C]2[C](C(=[C])C(=O)O2)[C]([C]C(=[C])C1=O)O[C]=O;277.1104:[C]([C]C(=[C][C]1[C]C(=[C])C(=O)O1)[C]OC([C])=O)C([C]=[C])=O;279.0909:C1(=[C])[C]([C]OC([C])=O)[C]([C]=C([C])[C]OC([C])=O)OC1=O;281.1418:[C]([C]C(=[C])[C]OC([C])=O)C(C(=[C])[C][C]([C])OC([C])=O)=O;282.1473:[C][C]C(=[C][C]([C]([C]=[C])[C]([C])OC([C])=O)[O])[C]OC([C])=O;283.1224:[C][C]C(=[C][C]([C][C]([C])OC([C])=O)O[C]=O)[C]OC([C])=O;289.149:[C]1[C]C(=[C][C][C](C(=[C])[C]=O)[C]([C]C(=[C])C1=O)OC([C])=O)[C];291.1258:[C]1[C][C]=[C][C]2[C](C(=[C])C(=O)O2)[C]([C]C(=[C])C1=O)OC([C])=O;291.1659:[C][C]C(=[C][C][C]([C]=[C])[C]([C][C]=[C])OC([C])=O)[C]OC([C])=O;292.1264:[C]1[C]C(=[C][C][C][C]([C]C(=[C])C1=O)OC([C])=O)[C]OC([C])=O;293.1068:C1(=[C])[C]([C]([C])OC([C])=O)[C]([C]=C([C])[C]OC([C])=O)OC1=O;295.1188:C1(=[C])[C]([C]([C])OC([C])=O)[C]([C]=C([C])[C]OC([C])=O)OC1=O;297.0995:[C]([C]C(=[C][C]([C][C]OC([C])=O)O[C]=O)[C]OC([C])=O)[C]=O;305.1055:[C]1[C]C(=[C][C]2[C](C(=[C])C(=O)O2)[C]([C]C(=[C])C1=O)[O])[C]O[C]=O;307.1581:[C]([C]C(=[C])[C]OC([C])=O)C(C(=[C])[C][C]([C][C]=[C])OC([C])=O)=O;309.1361:[C][C]C(=[C][C]1[C](C(=[C])C(=O)O1)[C]([C])OC([C])=O)[C]OC([C])=O;309.1729:[C][C]C(=[C][C]([C]([C]=[C])[C]([C][C]=[C])OC([C])=O)[O])[C]OC([C])=O;310.144:[C][C]C(=[C][C]1[C](C(=[C])C(=O)O1)[C]([C])OC([C])=O)[C]OC([C])=O;313.1323:[C]([C]C(=[C][C]([C][C]([C])OC([C])=O)O[C]=O)[C]OC([C])=O)[C]=O;317.1422:[C]1[C]C(=[C][C][C]([C]=[C])[C]([C]C(=[C])C1=O)OC([C])=O)[C]OC([C])=O;318.145:[C]1[C]C(=[C][C][C]([C]=[C])[C]([C]C(=[C])C1=O)OC([C])=O)[C]OC([C])=O;319.1196:[C]1[C]C(=[C][C]2[C](C(=[C])C(=O)O2)[C]([C]C(=[C])C1=O)OC([C])=O)[C][O];322.1386:[C](=[C])[C][C]([C]1C(=[C])C(=O)O[C]1[C]=C([C])[C]OC([C])=O)OC([C])=O;335.1526:[C][C]C(=[C][C]1[C](C(=[C])C(=O)O1)[C]([C][C]=[C])OC([C])=O)[C]OC([C])=O;336.1559:[C][C]C(=[C][C]1[C](C(=[C])C(=O)O1)[C]([C][C]=[C])OC([C])=O)[C]OC([C])=O 362.136553044 CNP0195575 C19H22O7 87.0442:[C4H6O2]+H+;149.0584:[C9H9O2]+;219.016:[C11H9O5-2H]+;221.0482:[C11H9O5]+;225.0795:[C11H11O5+H]+H+;238.0512:[C11H12O6-2H]+;239.0628:[C11H12O6-H]+;243.0893:[C15H16O3-H]+;245.1204:[C15H16O3]+H+;246.1242:[C15H16O3+H]+H+;247.1012:[C14H14O4]+H+;259.0488:[C14H13O5-2H]+;259.0996:[C15H16O4-H]+;263.1314:[C15H16O4+2H]+H+;264.1341:[C15H17O4+2H]+H+;273.1154:[C16H17O4]+;274.073:[C15H14O5]+;274.1198:[C16H17O4]+H+;275.0946:[C15H14O5]+H+;277.1104:[C15H16O5]+H+;279.0909:[C14H16O6-H]+;281.1418:[C15H19O5+H]+H+;282.1473:[C15H20O5+H]+H+;283.1224:[C14H18O6]+H+;289.149:[C17H19O4+H]+H+;291.1258:[C16H17O5+H]+H+;291.1659:[C17H22O4]+H+;292.1264:[C16H20O5]+;293.1068:[C15H18O6-H]+;295.1188:[C15H18O6]+H+;297.0995:[C14H16O7]+H+;305.1055:[C16H16O6]+H+;307.1581:[C17H21O5+H]+H+;309.1361:[C16H20O6]+H+;309.1729:[C17H22O5+2H]+H+;310.144:[C16H20O6+H]+H+;313.1323:[C15H18O7+2H]+H+;317.1422:[C18H22O5-H]+;318.145:[C18H22O5]+;319.1196:[C17H19O6]+;322.1386:[C17H20O6+H]+H+;335.1526:[C18H22O6]+H+;336.1559:[C18H22O6+H]+H+ UHFFFAOYSA CXIJALUDXZYMQO 708.5294976818387 87.0442_7.0;149.0584_7.8;219.016_6.8;221.0482_13.8;225.0795_7.5;238.0512_25.4;239.0628_7.1;243.0893_6.3;245.1204_126.9;246.1242_17.4;247.1012_10.0;259.0488_7.3;259.0996_7.6;263.1314_174.4;264.1341_13.5;273.1154_50.7;274.073_25.4;274.1198_7.8;275.0946_39.6;277.1104_25.4;279.0909_10.6;281.1418_117.3;282.1473_17.4;283.1224_6.5;289.149_6.3;291.1258_65.0;291.1659_12.4;292.1264_7.9;293.1068_34.9;295.1188_17.4;297.0995_15.1;305.1055_15.7;307.1581_12.1;309.1361_66.6;309.1729_17.4;310.144_6.5;313.1323_13.3;317.1422_253.7;318.145_34.9;319.1196_15.5;322.1386_7.1;335.1526_999.0;336.1559_174.4 43 74 977 977_CNP0195575 0.9773329765217378 0.9635984241529432 InChI=1S/C19H22O7/c1-19-7-15(9-2-3-25-8-9)26-18(24)13(19)6-14(21)16-11(17(22)23)4-10(20)5-12(16)19/h2-3,8,10-13,15-16,20H,4-7H2,1H3,(H,22,23) 696.0;1439.0;796.0;1504.0;1404.0;1244.0;1516.0;1416.0;1404.0;696.0;1244.0;1144.0;796.0;1404.0;1504.0;1044.0;1056.0;1144.0;1044.0;908.0;708.0;796.0;1168.0;1268.0;1244.0;708.0;1044.0;696.0;1156.0;796.0;1492.0;348.0;808.0;696.0;1404.0;1324.0;1604.0;2120.0;348.0;448.0;696.0;796.0 2 87.0442:[C]([C][C][C][O])[O];149.0584:[C]1([C])[C]C([C][C]([C]=O)[C]1[C])=O;225.0795:[C]([C])([C]1[C][C]([C])[C]([C]C1=O)C(=O)[O])C(=O)[O];243.0673:[c]1[c]c([c]o1)[C]2[C][C]3[C]([C])[C]C([C][C]3C(=O)O2)=O;243.0893:[c]1[c]c([c]o1)[C][C]C2([C])[C]([C])[C]C([C][C]2[C]=O)=O;245.1204:[c]1[c]c([c]o1)[C][C]C2([C])[C]([C])[C]C([C][C]2[C]=O)=O;246.1242:[c]1[c]c([c]o1)[C][C]C2([C])[C]([C][C][O])[C]C([C][C]2)=O;247.1012:[c]1[c]c([c]o1)[C]2[C]C3([C])[C][C]C([C][C]3C(=O)O2)=O;256.0619:[c]1[c]c([c]o1)[C]2[C]C3([C])[C][C]([C])C([C][C]3C(=O)O2)=O;257.0817:[c]1[c]c([c]o1)[C]2[C]C3([C])[C][C]([C])C([C][C]3C(=O)O2)=O;259.0996:[c]1[c]c([c]o1)[C]2[C]C3([C])[C]([C])[C]C([C][C]3C(=O)O2)=O;263.1314:[c]1[c]c([c]o1)[C]([C]C2([C])[C]([C][C][O])[C]C([C][C]2)=O)[O];264.1341:[c]1[c]c([c]o1)[C]([C]C2([C])[C]([C][C][O])[C]C([C][C]2)=O)[O];273.1154:[c]1[c]c([c]o1)[C]2[C]C3([C])[C][C]([C][C])C([C][C]3C(=O)O2)=O;273.1525:[c]1[c]c([c]o1)[C][C]C2([C])[C]3[C][C]([C][C][C]3C([C][C]2)=O)[O];274.073:[c]1[c]c([c]o1)[C]2[C][C]3[C]([C][C][O])[C]C([C][C]3C(=O)O2)=O;274.1198:[c]1[c]c([c]o1)[C]2[C]C([C])([C]3[C][C]([C][C][C]3)[O])[C]C(=O)O2;275.0946:[C]1[C][C]([C]2[C]([C]1)C3([C])[C][C]OC([C]3[C]C2=O)=O)C(=O)[O];277.1104:[C]1[C][C]([C]2[C]([C]1)C3([C])[C][C]OC([C]3[C]C2=O)=O)C(=O)[O];279.0909:[C]1([C][C]([C]2[C]([C]1)[C]3[C][C]OC([C]3[C]C2=O)=O)C(=O)[O])[O];281.1418:[C]1([C][C]([C]2[C]([C]1)C([C])([C][C])[C]([C]C2=O)[C]=O)C(=O)[O])[O];282.1473:[C]1([C][C]([C]2[C]([C]1)C([C])([C][C])[C]([C]C2=O)[C]=O)C(=O)[O])[O];283.0844:[c]1[c]c([c]o1)[C]2[C]C3([C])[C]([C])[C]([C][C])C([C][C]3C(=O)O2)=O;283.1224:[C]1([C][C]([C]2[C]([C]1)C([C])([C])[C]([C]C2=O)C(=O)[O])C(=O)[O])[O];289.149:[c]1[c]c([c]o1)[C]2[C]C([C])([C]3[C][C]([C][C][C]3)[O])[C]([C])C(=O)O2;291.1258:[c]1[c]c([c]o1)[C]2[C]C3([C])[C]([C][C][O])[C]C([C][C]3C(=O)O2)=O;291.1659:[c]1[c]c([c]o1)[C]([C]C2([C])[C]3[C][C]([C][C][C]3C([C][C]2)=O)[O])[O];292.1264:[c]1[c]c([c]o1)[C]2[C]C3([C])[C]([C][C][O])[C]C([C][C]3C(=O)O2)=O;293.1068:[c]1[c]c([c]o1)[C]([C][C]([C])[C][C][C]([C][C]C(=O)[O])[O])O[C]=O;295.1188:[C]1([C][C]([C]2[C]([C]1)C3([C])[C][C]OC([C]3[C]C2=O)=O)C(=O)[O])[O];297.0995:[c]1[c]c([c]o1)[C]2[C]C3([C])[C]4[C][C][C][C][C]4C([C][C]3C(=O)O2)=O;305.1055:[c]1[c]c([c]o1)[C]2[C]C3([C])[C][C]([C]C(=O)[O])C([C][C]3C(=O)O2)=O;307.1581:[c]1[c]c([c]o1)[C]([C]C([C])([C]2[C][C]([C][C]([C]2)C(=O)[O])[O])[C][C])[O];309.1361:[C]1([C][C]([C]2[C]([C]1)C3([C])[C][C]([c])OC([C]3[C]C2=O)=O)C(=O)[O])[O];309.1729:[c]1[c]c([c]o1)[C]([C]C([C])([C]2[C][C]([C][C]([C]2)C(=O)[O])[O])[C][C])[O];310.144:[c]([c]o[c])[C]1[C]C([C])([C]2[C][C]([C][C]([C]2)C(=O)[O])[O])[C]C(=O)O1;317.1422:[c]1[c]c([c]o1)[C]2[C]C3([C])[C]4[C][C]([C][C][C]4C([C][C]3C(=O)O2)=O)[O];318.145:[c]1[c]c([c]o1)[C]2[C]C3([C])[C]4[C][C]([C][C][C]4C([C][C]3C(=O)O2)=O)[O];319.1196:[c]1[c]c([c]o1)[C]2[C]C3([C])[C][C]([C]([C])C(=O)[O])C([C][C]3C(=O)O2)=O;322.1386:[c]1[c]c([c]o1)[C]2[C]C([C])([C]3[C][C]([C][C]([C]3)C(=O)[O])[O])[C]C(=O)O2;335.1526:[c]1[c]c([c]o1)[C]2[C]C([C])([C]3[C][C]([C][C]([C]3)C(=O)[O])[O])[C]([C])C(=O)O2;336.1559:[c]1[c]c([c]o1)[C]2[C]C([C])([C]3[C][C]([C][C]([C]3)C(=O)[O])[O])[C]([C])C(=O)O2 362.136553044 CNP0159732 C19H22O7 87.0442:[C4H6O2]+H+;149.0584:[C9H10O2-H]+;225.0795:[C11H12O5]+H+;243.0673:[C14H13O4-2H]+;243.0893:[C15H16O3-H]+;245.1204:[C15H16O3]+H+;246.1242:[C15H18O3]+;247.1012:[C14H14O4]+H+;256.0619:[C15H14O4-2H]+;257.0817:[C15H14O4-H]+;259.0996:[C15H16O4-H]+;263.1314:[C15H18O4]+H+;264.1341:[C15H18O4+H]+H+;273.1154:[C16H16O4]+H+;273.1525:[C17H21O3]+;274.073:[C15H15O5-H]+;274.1198:[C16H18O4]+;275.0946:[C15H17O5-2H]+;277.1104:[C15H17O5]+;279.0909:[C14H16O6-H]+;281.1418:[C15H19O5+H]+H+;282.1473:[C15H19O5+2H]+H+;283.0844:[C17H17O4-2H]+;283.1224:[C14H18O6]+H+;289.149:[C17H20O4]+H+;291.1258:[C16H18O5]+H+;291.1659:[C17H21O4+H]+H+;292.1264:[C16H18O5+H]+H+;293.1068:[C15H18O6-H]+;295.1188:[C15H19O6]+;297.0995:[C18H18O4-H]+;305.1055:[C16H16O6]+H+;307.1581:[C17H22O5]+H+;309.1361:[C16H19O6+H]+H+;309.1729:[C17H22O5+2H]+H+;310.144:[C16H19O6+2H]+H+;317.1422:[C18H20O5]+H+;318.145:[C18H20O5+H]+H+;319.1196:[C17H18O6]+H+;322.1386:[C17H20O6+H]+H+;335.1526:[C18H22O6]+H+;336.1559:[C18H22O6+H]+H+ UHFFFAOYSA PESWLPIIHLYDJT 707.1543598772276 87.0442_7.0;149.0584_7.8;225.0795_7.5;243.0673_6.8;243.0893_6.3;245.1204_126.9;246.1242_17.4;247.1012_10.0;256.0619_12.8;257.0817_23.8;259.0996_7.6;263.1314_174.4;264.1341_13.5;273.1154_50.7;273.1525_17.4;274.073_25.4;274.1198_7.8;275.0946_39.6;277.1104_25.4;279.0909_10.6;281.1418_117.3;282.1473_17.4;283.0844_7.0;283.1224_6.5;289.149_6.3;291.1258_65.0;291.1659_12.4;292.1264_7.9;293.1068_34.9;295.1188_17.4;297.0995_15.1;305.1055_15.7;307.1581_12.1;309.1361_66.6;309.1729_17.4;310.144_6.5;317.1422_253.7;318.145_34.9;319.1196_15.5;322.1386_7.1;335.1526_999.0;336.1559_174.4 42 74 977 977_CNP0159732 0.8772768670698581 0.9608268385373602 InChI=1S/C19H22O7/c1-10-5-6-15(22)11(2)8-17(25-13(4)21)18-14(9-24-12(3)20)19(23)26-16(18)7-10/h7,16-17H,2,5-6,8-9H2,1,3-4H3 696.0;696.0;796.0;1903.0;1044.0;1244.0;1044.0;1156.0;1060.0;796.0;820.0;720.0;820.0;708.0;1244.0;820.0;920.0;1244.0;1068.0;696.0;1068.0;696.0;696.0;796.0;1404.0;1504.0;1504.0;1604.0;1180.0;448.0;1404.0;796.0;796.0;696.0;1504.0;708.0;1144.0;696.0;1604.0;796.0;808.0;708.0;360.0;796.0 2 87.0442:C([C])(=O)O[C][C];91.054:[C]([C][C][C])[C][C]=[C];149.0584:[C][C]C([C])=[C][C]1[C]=[C]C(=O)O1;219.016:C(=[C])([C][C](C1=[C]C(=O)O[C]1)OC([C])=O)[C]=O;221.0482:C(=[C])([C][C](C1=[C]C(=O)O[C]1)OC([C])=O)[C]=O;225.0795:[C]([C])=[C][C]1C(=C([C][O])C(=O)O1)[C]OC([C])=O;238.0512:C([C])(=O)O[C]C1=C([C]([C])OC1=O)[C]OC([C])=O;239.0628:C([C])(=O)O[C]C1=C([C]OC1=O)[C]([C])OC([C])=O;243.0893:[C]1[C]C([C])=[C][C]2C(=C([C])C(=O)O2)[C][C]C(=[C])C1=O;245.1204:[C]1[C]C([C])=[C][C]2C(=C([C])C(=O)O2)[C][C]C(=[C])C1=O;246.1242:[C]1[C]C([C])=[C][C]2C(=C([C])C(=O)O2)[C][C]C(=[C])C1=O;247.1012:[C]1[C]C([C])=[C][C]2C(=[C]C(=O)O2)[C]([C]C(=[C])C1=O)[O];259.0488:[C]([C][C]=[C][C]1[C]=C([C]OC([C])=O)C(=O)O1)C([C]=[C])=O;259.0996:[C]1[C]C([C])=[C][C]2C(=C([C])C(=O)O2)[C]([C]C(=[C])C1=O)[O];263.1314:[C]1[C]C([C])=[C][C]2C(=C([C])C(=O)O2)[C]([C]C(=[C])C1=O)[O];264.1341:[C][C]C([C])=[C][C]1C(=[C]C(=O)O1)[C]([C][C]=[C])OC([C])=O;273.1154:[C]1[C]C([C])=[C][C]C(=[C][C]=O)[C]([C]C(=[C])C1=O)OC([C])=O;274.073:[C]1[C][C]=[C][C]2C(=[C]C(=O)O2)[C]([C]C(=[C])C1=O)OC([C])=O;274.1198:[C]1[C]C([C])=[C][C]C(=[C][C]=O)[C]([C]C(=[C])C1=O)OC([C])=O;275.0946:[C]1[C][C]=[C][C]2C(=[C]C(=O)O2)[C]([C]C(=[C])C1=O)OC([C])=O;277.1104:[C]([C]C([C])=[C][C]1[C]=C([C]OC([C])=O)C(=O)O1)C([C]=[C])=O;279.0909:C([C])([C])=[C][C]1C(=C([C]OC([C])=O)C(=O)O1)[C]OC([C])=O;281.1418:[C][C]C([C])=[C][C](C(=[C][C]OC([C])=O)[C]([C])OC([C])=O)[O];282.1473:[C][C]C([C])=[C][C](C(=[C][C]OC([C])=O)[C]([C])OC([C])=O)[O];283.0844:C(=[C])([C][C]([C]=C([C]OC([C])=O)C(=O)[O])OC([C])=O)[C]=O;283.1224:C(=[C])([C][C](C(=[C][C]OC([C])=O)[C][O])OC([C])=O)C([C])=O;289.149:[C]1[C]C([C])=[C][C]C(=C([C])[C]=O)[C]([C]C(=[C])C1=O)OC([C])=O;291.1258:[C]1[C]C([C])=[C][C]2C(=[C]C(=O)O2)[C]([C]C(=[C])C1=O)OC([C])=O;291.1659:[C][C]C([C])=[C][C]C(=[C][C]OC([C])=O)[C]([C][C]=[C])OC([C])=O;292.1264:[C]([C]C([C])=[C][C]1[C]=C([C]OC([C])=O)C(=O)O1)C(C(=[C])[C])=O;293.1068:C([C])([C])=[C][C]1C(=C([C]OC([C])=O)C(=O)O1)[C]([C])OC([C])=O;295.1188:C([C])([C])=[C][C]1C(=C([C]OC([C])=O)C(=O)O1)[C]([C])OC([C])=O;297.0995:C(=[C])([C][C]([C]=C([C]OC([C])=O)C(=O)[O])OC([C])=O)C([C])=O;305.1055:[C]1[C][C]=[C][C]2C(=C([C][O])C(=O)O2)[C]([C]C(=[C])C1=O)OC([C])=O;307.1581:[C]([C]C([C])=[C])C(C(=[C])[C][C]([C]=[C][C]OC([C])=O)OC([C])=O)=O;309.1361:[C][C]C([C])=[C][C]1C(=C([C]OC([C])=O)C(=O)O1)[C]([C])OC([C])=O;309.1729:[C][C]C([C])=[C][C](C(=[C][C]OC([C])=O)[C]([C][C]=[C])OC([C])=O)[O];310.144:[C][C]C([C])=[C][C]1C(=C([C]OC([C])=O)C(=O)O1)[C]([C])OC([C])=O;317.1422:[C]1[C]C([C])=[C][C]C(=[C][C]OC([C])=O)[C]([C]C(=[C])C1=O)OC([C])=O;318.145:[C]1[C]C([C])=[C][C]C(=[C][C]OC([C])=O)[C]([C]C(=[C])C1=O)OC([C])=O;319.1196:[C]1[C]C([C])=[C][C]2C(=C([C][O])C(=O)O2)[C]([C]C(=[C])C1=O)OC([C])=O;322.1386:C([C])([C])=[C][C]1C(=C([C]OC([C])=O)C(=O)O1)[C]([C][C]=[C])OC([C])=O;335.1526:[C][C]C([C])=[C][C]1C(=C([C]OC([C])=O)C(=O)O1)[C]([C][C]=[C])OC([C])=O;336.1559:[C][C]C([C])=[C][C]1C(=C([C]OC([C])=O)C(=O)O1)[C]([C][C]=[C])OC([C])=O 362.136553044 CNP0239761 C19H22O7 87.0442:[C4H6O2]+H+;91.054:[C7H9-2H]+;149.0584:[C9H9O2]+;219.016:[C11H9O5-2H]+;221.0482:[C11H9O5]+;225.0795:[C11H11O5+H]+H+;238.0512:[C11H11O6-H]+;239.0628:[C11H12O6-H]+;243.0893:[C15H16O3-H]+;245.1204:[C15H16O3]+H+;246.1242:[C15H16O3+H]+H+;247.1012:[C14H14O4]+H+;259.0488:[C14H13O5-2H]+;259.0996:[C15H16O4-H]+;263.1314:[C15H16O4+2H]+H+;264.1341:[C15H17O4+2H]+H+;273.1154:[C16H17O4]+;274.073:[C15H14O5]+;274.1198:[C16H17O4]+H+;275.0946:[C15H14O5]+H+;277.1104:[C15H16O5]+H+;279.0909:[C14H16O6-H]+;281.1418:[C15H20O5]+H+;282.1473:[C15H20O5+H]+H+;283.0844:[C13H13O7+H]+H+;283.1224:[C14H16O6+2H]+H+;289.149:[C17H19O4+H]+H+;291.1258:[C16H17O5+H]+H+;291.1659:[C17H22O4]+H+;292.1264:[C16H18O5+H]+H+;293.1068:[C15H18O6-H]+;295.1188:[C15H18O6]+H+;297.0995:[C14H15O7+H]+H+;305.1055:[C16H16O6]+H+;307.1581:[C17H21O5+H]+H+;309.1361:[C16H20O6]+H+;309.1729:[C17H22O5+2H]+H+;310.144:[C16H20O6+H]+H+;317.1422:[C18H22O5-H]+;318.145:[C18H22O5]+;319.1196:[C17H19O6]+;322.1386:[C17H20O6+H]+H+;335.1526:[C18H22O6]+H+;336.1559:[C18H22O6+H]+H+ UHFFFAOYSA TXDXTWAWXLMXOQ 705.1203809886099 87.0442_7.0;91.054_9.2;149.0584_7.8;219.016_6.8;221.0482_13.8;225.0795_7.5;238.0512_25.4;239.0628_7.1;243.0893_6.3;245.1204_126.9;246.1242_17.4;247.1012_10.0;259.0488_7.3;259.0996_7.6;263.1314_174.4;264.1341_13.5;273.1154_50.7;274.073_25.4;274.1198_7.8;275.0946_39.6;277.1104_25.4;279.0909_10.6;281.1418_117.3;282.1473_17.4;283.0844_7.0;283.1224_6.5;289.149_6.3;291.1258_65.0;291.1659_12.4;292.1264_7.9;293.1068_34.9;295.1188_17.4;297.0995_15.1;305.1055_15.7;307.1581_12.1;309.1361_66.6;309.1729_17.4;310.144_6.5;317.1422_253.7;318.145_34.9;319.1196_15.5;322.1386_7.1;335.1526_999.0;336.1559_174.4 44 74 977 977_CNP0239761 0.9471367673985526 0.9601282634540346 InChI=1S/C19H22O7/c1-10-7-5-6-8-19(4)17(26-19)16-14(15(10)24-12(3)21)13(18(22)25-16)9-23-11(2)20/h5,15-17H,6,8-9H2,1-4H3 1060.0;708.0;808.0;2144.0;1256.0;1408.0;1244.0;696.0;1156.0;1056.0;820.0;720.0;820.0;708.0;1404.0;1244.0;820.0;920.0;1256.0;1068.0;696.0;1068.0;696.0;720.0;696.0;1520.0;1868.0;696.0;1404.0;1180.0;448.0;796.0;696.0;1156.0;696.0;708.0;1144.0;1520.0;2132.0;1668.0;808.0;708.0;360.0;1256.0;2132.0 2 87.0442:C([C])(=O)O[C][C];91.054:[C]([C]=C=C([C])[C])[C];149.0584:[C][C]=C=C([C])[C]([C])OC([C])=O;221.0482:[C]([C])C1([C])[C]([C]2[C]=C([C]O[C]=O)C(=O)O2)O1;225.0795:C([C])(=O)O[C]C1=[C][C]([C]2C([C])([C])O2)OC1=O;238.0512:C([C])(=O)O[C]C1=C([C][O])C(=O)O[C]1[C]2[C]([C])O2;239.0628:C([C])(=O)O[C]C1=C([C][O])C(=O)O[C]1[C]2[C]([C])O2;243.0893:[C]1[C]=C=C([C])[C]C2=C([C])C(=O)O[C]2[C]3C([C])([C]1)O3;245.1204:[C]1[C]=C=C([C])[C]C2=C([C])C(=O)O[C]2[C]3C([C])([C]1)O3;246.1242:[C]1[C]=C=C([C])[C]C2=C([C])C(=O)O[C]2[C]3C([C])([C]1)O3;247.1012:[C]1[C]=C=C([C])[C](C2=[C]C(=O)O[C]2[C]3C([C])([C]1)O3)[O];256.0619:C([C])(=O)O[C]C1=C([C]OC([C])=O)[C]([C][O])OC1=O;259.0488:C(=[C])=C([C])[C](C1=[C]C(=O)O[C]1[C]2[C]([C])O2)OC([C])=O;259.0996:[C]1[C]=C=C([C])[C](C2=C([C])C(=O)O[C]2[C]3C([C])([C]1)O3)[O];263.1314:[C]1[C]=C=C([C])[C](C2=C([C])C(=O)O[C]2[C]3C([C])([C]1)O3)[O];264.1341:[C]1[C]=C=C([C])[C](C(=[C])[C]([C]2C([C])([C]1)O2)[O])OC([C])=O;273.1154:[C]1[C]=C=C([C])[C](C(=[C][C]=O)[C][C]2C([C])([C]1)O2)OC([C])=O;274.073:[C]1[C]=C=[C][C](C2=[C]C(=O)O[C]2[C]3C([C])([C]1)O3)OC([C])=O;274.1198:[C]1[C]=C=C([C])[C](C(=[C][C]=O)[C][C]2C([C])([C]1)O2)OC([C])=O;275.0946:[C]1[C]=C=[C][C](C2=[C]C(=O)O[C]2[C]3C([C])([C]1)O3)OC([C])=O;277.1104:[C]1[C]=C=C([C])[C](C2=C([C][O])C(=O)O[C]2[C]3C([C])([C]1)O3)[O];279.0909:C(=[C])=C([C])[C](C1=C([C]OC([C])=O)C(=O)O[C]1)OC([C])=O;281.1418:[C]([C])C1([C])[C]([C]2C(=C([C])C(=O)O2)[C]([C][C])OC([C])=O)O1;282.1473:[C]([C])[C]C1([C])[C]([C]C(=[C][C]OC([C])=O)[C]OC([C])=O)O1;283.0844:C([C])(=O)O[C]C1=C([C]OC([C])=O)[C]([C]2[C]([C])O2)OC1=O;283.1224:[C]([C])C1([C])[C]([C](C(=[C][C]OC([C])=O)[C]OC([C])=O)[O])O1;289.149:[C]1[C]=C=C([C])[C](C(=C([C])[C]=O)[C][C]2C([C])([C]1)O2)OC([C])=O;291.1258:[C]1[C]=C=C([C])[C](C2=[C]C(=O)O[C]2[C]3C([C])([C]1)O3)OC([C])=O;292.1264:[C]([C]=C=[C][C])[C]C1([C])[C]([C]2[C]=C([C]OC([C])=O)C(=O)O2)O1;293.1068:[C][C]=C=C([C])[C](C1=C([C]OC([C])=O)C(=O)O[C]1)OC([C])=O;295.1188:[C]([C]=C=C([C])[C]([C]=C([C]OC([C])=O)C(=O)[O])OC([C])=O)[C];297.0995:C([C])(=O)O[C]C1=C([C]OC([C])=O)[C]([C]2C([C])([C])O2)OC1=O;305.1055:[C]1[C]=C=[C][C](C2=C([C][O])C(=O)O[C]2[C]3C([C])([C]1)O3)OC([C])=O;307.1581:[C]([C]=C=C([C])[C]([C]=[C][C]OC([C])=O)OC([C])=O)[C]C1([C])[C]O1;309.1361:[C]([C])C1([C])[C]([C]2C(=C([C][O])C(=O)O2)[C](C([C])=[C])OC([C])=O)O1;309.1729:[C]([C])[C]C1([C])[C]([C]C(=[C][C]OC([C])=O)[C]([C][C])OC([C])=O)O1;310.144:[C]([C])C1([C])[C]([C](C(=[C][C]OC([C])=O)[C]([C][C])OC([C])=O)[O])O1;317.1422:[C]1[C]=C=C([C])[C](C(=[C][C]OC([C])=O)[C][C]2C([C])([C]1)O2)OC([C])=O;318.145:[C]1[C]=C=C([C])[C](C(=[C][C]OC([C])=O)[C][C]2C([C])([C]1)O2)OC([C])=O;319.1196:[C]1[C]=C=C([C])[C](C2=C([C][O])C(=O)O[C]2[C]3C([C])([C]1)O3)OC([C])=O;322.1386:[C]1[C]=C=[C][C](C(=[C][C]OC([C])=O)[C]([C]2C([C])([C]1)O2)[O])OC([C])=O;325.1694:[C]([C])[C]C1([C])[C]([C](C(=[C][C]OC([C])=O)[C]([C][C])OC([C])=O)[O])O1;335.1526:[C]1[C]=C=C([C])[C](C(=[C][C]OC([C])=O)[C]([C]2C([C])([C]1)O2)[O])OC([C])=O;336.1559:[C]1[C]=C=C([C])[C](C(=[C][C]OC([C])=O)[C]([C]2C([C])([C]1)O2)[O])OC([C])=O;337.1541:[C]([C])[C]C1([C])[C]([C]C(=C([C]OC([C])=O)[C]=O)[C]([C][C])OC([C])=O)O1 362.136553044 CNP0182516 C19H22O7 87.0442:[C4H5O2+H]+H+;91.054:[C7H9-2H]+;149.0584:[C9H10O2-H]+;221.0482:[C11H11O5-2H]+;225.0795:[C11H12O5]+H+;238.0512:[C11H11O6-H]+;239.0628:[C11H11O6]+;243.0893:[C15H16O3-H]+;245.1204:[C15H16O3]+H+;246.1242:[C15H16O3+H]+H+;247.1012:[C14H14O4]+H+;256.0619:[C11H11O7]+H+;259.0488:[C14H13O5-2H]+;259.0996:[C15H16O4-H]+;263.1314:[C15H16O4+2H]+H+;264.1341:[C15H17O4+2H]+H+;273.1154:[C16H17O4]+;274.073:[C15H14O5]+;274.1198:[C16H17O4]+H+;275.0946:[C15H14O5]+H+;277.1104:[C15H16O5]+H+;279.0909:[C14H14O6]+H+;281.1418:[C15H18O5+2H]+H+;282.1473:[C15H19O5+2H]+H+;283.0844:[C13H14O7]+H+;283.1224:[C14H18O6]+H+;289.149:[C17H19O4+H]+H+;291.1258:[C16H17O5+H]+H+;292.1264:[C16H18O5+H]+H+;293.1068:[C15H16O6]+H+;295.1188:[C15H17O6+H]+H+;297.0995:[C14H16O7]+H+;305.1055:[C16H16O6]+H+;307.1581:[C17H21O5+H]+H+;309.1361:[C16H18O6+2H]+H+;309.1729:[C17H22O5+2H]+H+;310.144:[C16H21O6]+H+;317.1422:[C18H22O5-H]+;318.145:[C18H22O5]+;319.1196:[C17H19O6]+;322.1386:[C17H19O6+2H]+H+;325.1694:[C17H22O6+2H]+H+;335.1526:[C18H22O6]+H+;336.1559:[C18H22O6+H]+H+;337.1541:[C18H22O6+2H]+H+ UHFFFAOYSA MHLJPRBQAUGTFD 704.6077188635036 87.0442_7.0;91.054_9.2;149.0584_7.8;221.0482_13.8;225.0795_7.5;238.0512_25.4;239.0628_7.1;243.0893_6.3;245.1204_126.9;246.1242_17.4;247.1012_10.0;256.0619_12.8;259.0488_7.3;259.0996_7.6;263.1314_174.4;264.1341_13.5;273.1154_50.7;274.073_25.4;274.1198_7.8;275.0946_39.6;277.1104_25.4;279.0909_10.6;281.1418_117.3;282.1473_17.4;283.0844_7.0;283.1224_6.5;289.149_6.3;291.1258_65.0;292.1264_7.9;293.1068_34.9;295.1188_17.4;297.0995_15.1;305.1055_15.7;307.1581_12.1;309.1361_66.6;309.1729_17.4;310.144_6.5;317.1422_253.7;318.145_34.9;319.1196_15.5;322.1386_7.1;325.1694_15.2;335.1526_999.0;336.1559_174.4;337.1541_17.4 45 74 977 977_CNP0182516 0.9240143236037274 0.9571755338724282 InChI=1S/C19H22O7/c1-11-5-3-7-14(20)18(23)15(21)8-4-6-12-9-13(25-2)10-16(22)17(12)19(24)26-11/h3-4,6-7,9-11,15,18,21-23H,5,8H2,1-2H3 696.0;696.0;796.0;696.0;1268.0;1068.0;1044.0;1932.0;1932.0;1520.0;1156.0;1056.0;1256.0;1520.0;796.0;1156.0;1056.0;1056.0;1056.0;796.0;1060.0;1539.0;796.0;1044.0;696.0;796.0;696.0;708.0;1639.0;2296.0;1156.0;1672.0;1268.0;696.0;1639.0;796.0;696.0;696.0;2184.0;708.0;1584.0;696.0;796.0;2284.0;808.0;708.0;696.0;960.0 2 87.0442:[C]([C])([C])O[C]=O;149.0584:[C](=[C])c1[c]c([c]c([c]1)[O])O[C];219.016:[C](=[C][C][C][O])c1[c]c([c]c(c1C(=O)[O])[O])[O];221.0482:[C](=[C][C][C][O])c1[c]c([c]c(c1C(=O)[O])[O])[O];225.0795:[C]([C]=[C]C([C]([C]([C][C]=[C])[O])[O])=O)[C]O[C]=O;238.0512:[C](=[C][C][C]([C]([C]=O)[O])[O])[c]c(c([c])[O])C(=O)[O];239.0628:[C](=[C][C][C]([C]([C]=O)[O])[O])[c]c(c([c])[O])C(=O)[O];241.0383:[C]([C]=[C][C]=O)[C]([C])OC(c1c([C])[c][c][c]c1[O])=O;243.0673:[C](=[C][C][C]([C](C([C]=[C])=O)[O])[O])c1[c][c][c]c([c]1)[O];243.0893:[C]([C]=[C])[C]([C])OC(c1c([C]=[C])[c]c([c][c]1)O[C])=O;245.1204:[C]([C]=[C])[C]([C])OC(c1c([C]=[C])[c]c([c][c]1)O[C])=O;246.1242:[C]([C])[C]([C])OC(c1c([C]=[C][C])[c]c([c][c]1)O[C])=O;247.1012:[C](=[C][C])c1[c]c([c]c(c1C(=O)O[C]([C])[C])[O])O[C];255.1055:[C]([C]=[C])[C]([C])OC(c1c([C]=[C][C])[c]c([c][c]1)O[C])=O;256.0619:[C]([C]=[C][C]=O)[C]([C])OC(c1c([C]=[C])[c][c][c]c1[O])=O;257.0817:[C]([C]=[C][C]=O)[C]([C])OC(c1c([C]=[C])[c][c][c]c1[O])=O;259.0488:[C]([C]=[C]C([C][O])=O)[C]([C])OC(c1[c][c][c][c]c1[O])=O;259.0996:[C]([C]=[C])[C]([C])OC(c1c([C]=[C])[c]c([c]c1[O])O[C])=O;263.1314:[C]([C])[C]([C])OC(c1c([C]=[C][C])[c]c([c]c1[O])O[C])=O;264.1341:[C](=[C][C][C][O])c1[c]c([c]c(c1[C]O[C]([C])[C])[O])O[C];273.1154:[C]([C]=[C])[C]([C])OC(c1c([C]=[C][C])[c]c([c]c1[O])O[C])=O;274.073:[C]([C]=[C][C]=O)[C]OC(c1c([C]=[C])[c]c([c]c1[O])O[C])=O;274.1198:[C]([C]=[C])[C]([C])OC(c1c([C]=[C][C])[c]c([c]c1[O])O[C])=O;275.0946:[C](=[C][C][C]([C](C([C]=[C])=O)[O])[O])c1[c]c([c]c([c]1)[O])O[C];277.1104:[C](=[C][C][C]([C](C([C]=[C])=O)[O])[O])c1[c]c([c]c([c]1)[O])O[C];279.0909:[C](=[C][C][C]([C]([C]=O)[O])[O])c1[c]c([c]c(c1[C]=O)[O])O[C];281.1418:[C](=[C][C][C]([C][O])[O])c1[c]c([c]c(c1[C]O[C][C])[O])O[C];282.1473:[C]([C]=[C]C([C]([C]([C][C]=[C][c][c][c]O[C])[O])[O])=O)[C]([C])[O];283.0844:[C]([C]=[C][C]=O)[C]([C])OC(c1c([C]=[C][C])[c]c([c][c]1)O[C])=O;283.1224:[C]([C]=[C]C([C]([C]([C][C]=[C])[O])[O])=O)[C]([C])OC([c][c][O])=O;289.149:[C]([C]=[C]C([C]([C]([C][C]=[C]c1[c][c][c]c([c]1)[O])[O])[O])=O)[C][C];291.1258:[C][C]=[C]C([C]([C]([C][C]=[C]c1[c]c([c]c([c]1)[O])O[C])[O])[O])=O;291.1659:[C]([C]=[C])[C]([C])O[C]c1c([C]=[C][C][C][O])[c]c([c]c1[O])O[C];292.1264:[C][C]=[C]C([C]([C]([C][C]=[C]c1[c]c([c]c([c]1)[O])O[C])[O])[O])=O;293.1068:[C]([C]=[C]C([C][O])=O)[C]([C])OC(c1[c][c]c([c]c1[O])O[C])=O;295.1188:[C](=[C][C][C]([C][O])[O])c1[c]c([c]c(c1C(=O)O[C][C])[O])O[C];297.0995:[C]([C]=[C]C([C]([C][O])[O])=O)[C]([C])OC([c]c([c][c]O[C])[O])=O;305.1055:[C](=[C][C][C]([C](C([C]=[C])=O)[O])[O])c1[c]c([c]c(c1[C]=O)[O])O[C];307.1581:[C]([C]=[C]C([C]([C]([C][C]=[C][c][c]c([c][c][O])O[C])[O])[O])=O)[C][C];309.1361:[C](=[C][C][C]([C][O])[O])c1[c]c([c]c(c1C(=O)O[C]([C])[C])[O])O[C];310.144:[C](=[C][C][C]([C][O])[O])c1[c]c([c]c(c1C(=O)O[C]([C])[C])[O])O[C];313.1323:[C]([C]=[C]C([C]([C]([C])[O])[O])=O)[C]([C])OC([c]c([c][c]O[C])[O])=O;317.1422:[C]([C]=[C]C([C]([C]([C][C]=[C]c1[c]c([c]c([c]1)[O])O[C])[O])[O])=O)[C][C];318.145:[C]([C]=[C]C([C]([C]([C][C]=[C]c1[c]c([c]c([c]1)[O])O[C])[O])[O])=O)[C][C];319.1196:[C]([C]=[C]C([C][O])=O)[C]([C])OC(c1c([C]=[C])[c]c([c]c1[O])O[C])=O;322.1386:[C]([C])[C]([C])OC(c1c([C]=[C][C][C]([C][O])[O])[c]c([c]c1[O])O[C])=O;335.1526:[C]([C]=[C])[C]([C])OC(c1c([C]=[C][C][C]([C][O])[O])[c]c([c]c1[O])O[C])=O;336.1559:[C]([C]=[C])[C]([C])OC(c1c([C]=[C][C][C]([C][O])[O])[c]c([c]c1[O])O[C])=O 362.136553044 CNP0316772 C19H22O7 87.0442:[C4H6O2]+H+;149.0584:[C9H8O2]+H+;219.016:[C11H9O5-2H]+;221.0482:[C11H9O5]+;225.0795:[C11H13O5]+;238.0512:[C11H10O6]+;239.0628:[C11H10O6]+H+;241.0383:[C14H11O4-2H]+;243.0673:[C14H12O4-H]+;243.0893:[C15H14O3]+H+;245.1204:[C15H14O3+2H]+H+;246.1242:[C15H15O3+2H]+H+;247.1012:[C14H16O4-H]+;255.1055:[C16H16O3-H]+;256.0619:[C15H12O4]+;257.0817:[C15H12O4]+H+;259.0488:[C14H11O5]+;259.0996:[C15H16O4-H]+;263.1314:[C15H17O4+H]+H+;264.1341:[C15H18O4+H]+H+;273.1154:[C16H18O4-H]+;274.073:[C15H13O5]+H+;274.1198:[C16H18O4]+;275.0946:[C15H16O5-H]+;277.1104:[C15H16O5]+H+;279.0909:[C14H14O6]+H+;281.1418:[C15H18O5+2H]+H+;282.1473:[C15H20O5+H]+H+;283.0844:[C17H16O4-H]+;283.1224:[C14H17O6+H]+H+;289.149:[C17H18O4+2H]+H+;291.1258:[C16H18O5]+H+;291.1659:[C17H20O4+2H]+H+;292.1264:[C16H18O5+H]+H+;293.1068:[C15H16O6]+H+;295.1188:[C15H18O6]+H+;297.0995:[C14H17O7]+;305.1055:[C16H16O6]+H+;307.1581:[C17H22O5]+H+;309.1361:[C16H20O6]+H+;310.144:[C16H20O6+H]+H+;313.1323:[C15H19O7+H]+H+;317.1422:[C18H22O5-H]+;318.145:[C18H22O5]+;319.1196:[C17H18O6]+H+;322.1386:[C17H21O6]+H+;335.1526:[C18H22O6]+H+;336.1559:[C18H22O6+H]+H+ UHFFFAOYSA NEQZWEXWOFPKOT 702.4408041562624 87.0442_7.0;149.0584_7.8;219.016_6.8;221.0482_13.8;225.0795_7.5;238.0512_25.4;239.0628_7.1;241.0383_9.7;243.0673_6.8;243.0893_6.3;245.1204_126.9;246.1242_17.4;247.1012_10.0;255.1055_14.0;256.0619_12.8;257.0817_23.8;259.0488_7.3;259.0996_7.6;263.1314_174.4;264.1341_13.5;273.1154_50.7;274.073_25.4;274.1198_7.8;275.0946_39.6;277.1104_25.4;279.0909_10.6;281.1418_117.3;282.1473_17.4;283.0844_7.0;283.1224_6.5;289.149_6.3;291.1258_65.0;291.1659_12.4;292.1264_7.9;293.1068_34.9;295.1188_17.4;297.0995_15.1;305.1055_15.7;307.1581_12.1;309.1361_66.6;310.144_6.5;313.1323_13.3;317.1422_253.7;318.145_34.9;319.1196_15.5;322.1386_7.1;335.1526_999.0;336.1559_174.4 48 74 977 977_CNP0316772 0.8836526743078625 0.95040367675265 InChI=1S/C19H22O7/c1-10(2)17(22)25-13-7-12(8-20)5-4-6-19(9-24-19)16(21)15-14(13)11(3)18(23)26-15/h7-8,13-16,21H,1,3-6,9H2,2H3 448.0;460.0;808.0;1156.0;1244.0;1044.0;696.0;1044.0;1044.0;808.0;1056.0;820.0;920.0;1056.0;1168.0;920.0;1068.0;796.0;360.0;696.0;1144.0;1256.0;1392.0;1056.0;696.0;1156.0;708.0;360.0;460.0;1144.0;796.0;1144.0;696.0;796.0;808.0;708.0;696.0;796.0 2 87.0442:C(=[C])([C])C(=O)[O];149.0584:[C]([C][C]C1([C]O1)[C])C(=[C])[C]=O;219.016:C1(=[C])[C]([C]([C]=C([C])[C]=O)O[C]=O)[C]OC1=O;221.0482:C1(=[C])[C]([C]([C]=C([C])[C]=O)O[C]=O)[C]OC1=O;225.0795:C(=[C])([C])C(=O)O[C][C]1C(=[C])C(=O)O[C]1[C][O];238.0512:C1(=[C])[C]([C]([C]=[C][C]=O)O[C]=O)[C]([C][O])OC1=O;239.0628:C1(=[C])[C]([C]O[C]=O)[C]([C](C2([C])[C]O2)[O])OC1=O;247.1012:[C]1[C][C]C2([C]O2)[C]([C]3[C](C(=[C])C(=O)O3)[C][C]=[C]1)[O];259.0488:C(=[C])([C])C(=O)O[C]([C]=[C][C]=O)[C]1C(=[C])C(=O)O[C]1[C];259.0996:[C]1[C][C]C2([C]O2)[C][C]3[C](C(=[C])C(=O)O3)[C][C]=C1[C]=O;263.1314:[C]1[C][C]C2([C]O2)[C][C]3[C](C(=[C])C(=O)O3)[C][C]=C1[C]=O;264.1341:[C]1[C][C]C2([C]O2)[C]([C][C][C]([C]=[C]1)OC(C(=[C])[C])=O)[O];273.1154:[C]1[C][C]C2([C]O2)[C][C][C][C]([C]=C1[C]=O)OC(C(=[C])[C])=O;274.073:[C]1[C][C]C2([C]O2)[C][C]3[C](C(=[C])C(=O)O3)[C]([C]=C1[C]=O)[O];274.1198:[C]1[C][C]C2([C]O2)[C][C][C][C]([C]=C1[C]=O)OC(C(=[C])[C])=O;275.0946:[C]([C])C(=[C][C]([C]1C(=[C])C(=O)O[C]1)OC(C(=[C])[C])=O)[C]=O;277.1104:[C]1[C][C]C2([C]O2)[C]([C]3[C](C(=[C])C(=O)O3)[C][C]=C1[C]=O)[O];279.0909:C(=[C])([C])C(=O)O[C]([C]=[C][C]=O)[C]1C(=[C])C(=O)O[C]1[C][O];281.1418:[C]([C][C]C1([C]O1)[C][O])C(=[C][C]([C])OC(C(=[C])[C])=O)[C]=O;282.1473:[C]1[C][C]C2([C]O2)[C]([C]([C][C]([C]=[C]1)OC(C(=[C])[C])=O)[O])[O];283.1224:[C][C][C]C1([C]O1)[C]([C]([C][C]OC(C(=[C])[C])=O)O[C]=O)[O];289.149:[C]1[C][C]C2([C]O2)[C]([C][C]([C]=[C])[C]([C]=[C]1)OC(C(=[C])[C])=O)[O];291.1258:[C]([C][C])C(=[C][C]([C]1C(=[C])C(=O)O[C]1)OC(C(=[C])[C])=O)[C]=O;291.1659:[C]1[C][C]C2([C]O2)[C]([C][C]([C]=[C])[C]([C]=[C]1)OC(C(=[C])[C])=O)[O];292.1264:[C]1[C][C]C2([C]O2)[C]([C][C][C]([C]=C1[C]=O)OC(C(=[C])[C])=O)[O];293.1068:[C]1[C][C]C2([C]O2)[C]([C]3[C](C(=[C])C(=O)O3)[C]([C]=C1[C]=O)[O])[O];295.1188:[C]1[C][C]C2([C]O2)[C]([C]3[C](C(=[C])C(=O)O3)[C]([C]=C1[C]=O)[O])[O];297.0995:[C]1[C][C]C2([C]O2)[C]([C]([C][C]([C]=C1[C]=O)O[C]=O)O[C]=O)[O];305.1055:[C]([C])C(=[C][C]([C]1C(=[C])C(=O)O[C]1[C][O])OC(C(=[C])[C])=O)[C]=O;307.1581:[C]([C][C]C1([C]O1)[C][O])C(=[C][C]([C][C]=[C])OC(C(=[C])[C])=O)[C]=O;309.1361:[C][C][C]C1([C]O1)[C]([C]2[C](C(=[C])C(=O)O2)[C]OC(C(=[C])[C])=O)[O];310.144:[C][C][C]C1([C]O1)[C]([C]2[C](C(=[C])C(=O)O2)[C]OC(C(=[C])[C])=O)[O];317.1422:[C]1[C][C]C2([C]O2)[C]([C][C]([C]=[C])[C]([C]=C1[C]=O)OC(C(=[C])[C])=O)[O];318.145:[C]1[C][C]C2([C]O2)[C]([C][C]([C]=[C])[C]([C]=C1[C]=O)OC(C(=[C])[C])=O)[O];319.1196:[C]1[C][C]C2([C]O2)[C]([C]3[C](C(=[C])C(=O)O3)[C]([C]=[C]1)OC([C]=[C])=O)[O];322.1386:[C]([C][C])C(=[C][C]([C]1C(=[C])C(=O)O[C]1[C][O])OC(C(=[C])[C])=O)[C]=O;335.1526:[C]1[C][C]C2([C]O2)[C]([C]3[C](C(=[C])C(=O)O3)[C]([C]=[C]1)OC(C(=[C])[C])=O)[O];336.1559:[C]1[C][C]C2([C]O2)[C]([C]([C]([C]=[C])[C]([C]=C1[C]=O)OC(C(=[C])[C])=O)[O])[O] 362.136553044 CNP0103181 C19H22O7 87.0442:[C4H5O2+H]+H+;149.0584:[C9H10O2-H]+;219.016:[C11H9O5-2H]+;221.0482:[C11H9O5]+;225.0795:[C11H12O5]+H+;238.0512:[C11H9O6]+H+;239.0628:[C11H11O6]+;247.1012:[C14H16O4-H]+;259.0488:[C14H11O5]+;259.0996:[C15H16O4-H]+;263.1314:[C15H16O4+2H]+H+;264.1341:[C15H19O4]+H+;273.1154:[C16H18O4-H]+;274.073:[C15H16O5-2H]+;274.1198:[C16H18O4]+;275.0946:[C15H16O5-H]+;277.1104:[C15H17O5]+;279.0909:[C14H14O6]+H+;281.1418:[C15H19O5+H]+H+;282.1473:[C15H19O5+2H]+H+;283.1224:[C14H18O6]+H+;289.149:[C17H21O4]+;291.1258:[C16H18O5]+H+;291.1659:[C17H21O4+H]+H+;292.1264:[C16H20O5]+;293.1068:[C15H17O6]+;295.1188:[C15H17O6+H]+H+;297.0995:[C14H15O7+H]+H+;305.1055:[C16H18O6-H]+;307.1581:[C17H21O5+H]+H+;309.1361:[C16H20O6]+H+;310.144:[C16H20O6+H]+H+;317.1422:[C18H22O5-H]+;318.145:[C18H22O5]+;319.1196:[C17H18O6]+H+;322.1386:[C17H20O6+H]+H+;335.1526:[C18H21O6+H]+H+;336.1559:[C18H22O6+H]+H+ UHFFFAOYSA OGCMEEKAZKEDQP 697.4711527260764 87.0442_7.0;149.0584_7.8;219.016_6.8;221.0482_13.8;225.0795_7.5;238.0512_25.4;239.0628_7.1;247.1012_10.0;259.0488_7.3;259.0996_7.6;263.1314_174.4;264.1341_13.5;273.1154_50.7;274.073_25.4;274.1198_7.8;275.0946_39.6;277.1104_25.4;279.0909_10.6;281.1418_117.3;282.1473_17.4;283.1224_6.5;289.149_6.3;291.1258_65.0;291.1659_12.4;292.1264_7.9;293.1068_34.9;295.1188_17.4;297.0995_15.1;305.1055_15.7;307.1581_12.1;309.1361_66.6;310.144_6.5;317.1422_253.7;318.145_34.9;319.1196_15.5;322.1386_7.1;335.1526_999.0;336.1559_174.4 38 74 977 977_CNP0103181 0.9695131293624276 0.9482643292134588 InChI=1S/C19H22O7/c1-9-4-6-19(24)10(2)8-13(25-18(23)12(21)5-7-20)14-11(3)17(22)26-16(14)15(9)19/h4-5,13-16,20-21,24H,2-3,6-8H2,1H3 708.0;920.0;808.0;1056.0;1156.0;1256.0;820.0;1492.0;796.0;820.0;360.0;360.0;708.0;1256.0;460.0;1256.0;908.0;696.0;1068.0;696.0;896.0;1044.0;1492.0;1868.0;1404.0;1856.0;1156.0;448.0;708.0;1044.0;1144.0;1404.0;1044.0;1492.0;708.0;808.0;808.0;708.0;612.0;1256.0 2 87.0442:[C][C]=C([C]=O)[O];149.0584:[C](=[C])[C][C][C]1C(=[C])C(=O)O[C]1;221.0482:[C][C]=C(C(=O)O[C]([C])[C]1C(=[C])C(=O)O[C]1)[O];225.0795:[C][C]=C(C(=O)O[C]([C])[C]1C(=[C])C(=O)O[C]1)[O];227.1099:[C]1[C]=C([C])[C]2[C]3[C](C(=[C])C(=O)O3)[C][C]C(=[C])[C]12;238.0512:[C]([C]=C(C(=O)O[C][C]1C(=[C])C(=O)O[C]1[C])[O])[O];239.0628:[C]([C]=C(C(=O)O[C]([C])[C]1C(=[C])C(=O)O[C]1)[O])[O];243.0893:[C]1[C]=C([C])[C]2[C]3[C](C(=[C])C(=O)O3)[C]([C]C(=[C])[C]12)[O];245.1204:[C]1[C]=C([C])[C]2[C]3[C](C(=[C])C(=O)O3)[C][C]C(=[C])C12[O];246.1242:[C]1[C]=C([C])[C]2[C]3[C](C(=[C])C(=O)O3)[C][C]C(=[C])C12[O];247.1012:[C]1[C]=[C][C]2[C]3[C](C(=[C])C(=O)O3)[C]([C]C(=[C])C12[O])[O];259.0996:[C]1[C]=C([C])[C]2[C][C][C]([C]C(=[C])C12[O])OC(C(=[C])[O])=O;263.1314:[C]1[C]=C([C])[C]2[C]3[C](C(=[C])C(=O)O3)[C]([C]C(=[C])C12[O])[O];264.1341:[C]1[C]=C([C])[C]2[C][C][C]([C]C(=[C])C12[O])OC(C(=[C])[O])=O;273.1154:[C]1[C]=C([C])[C]2[C]3[C](C(=[C])C(=O)O3)[C]([C]C(=[C])[C]12)O[C]=O;274.073:[C]1[C]=[C][C]2[C]3[C](C(=[C])C(=O)O3)[C]([C]C(=[C])C12[O])O[C]=O;274.1198:[C]1[C]=C([C])[C]2[C][C](C(=[C])[C]=O)[C]([C]C(=[C])C12[O])O[C]=O;275.0946:[C]1[C]=[C][C]2[C]3[C](C(=[C])C(=O)O3)[C]([C]C(=[C])C12[O])O[C]=O;277.1104:[C]1[C]=[C][C]2[C]3[C](C(=[C])C(=O)O3)[C]([C]C(=[C])C12[O])O[C]=O;279.0909:[C]([C]=C(C(=O)O[C][C]1C(=[C])C(=O)O[C]1[C]C([C])=[C])[O])[O];281.1418:[C]([C]=C(C(=O)O[C]([C]C(=[C])C([C])([C]C([C])=[C])[O])[C])[O])[O];282.1473:[C]([C]=C(C(=O)O[C]1[C]C(=[C])C([C])([C]([C][C])[C][C]1)[O])[O])[O];283.0844:[C]([C]=C(C(=O)O[C]([C]C(=[C])[C][O])[C]C(=[C])C(=O)[O])[O])[O];283.1224:[C]([C]=C(C(=O)O[C]([C])[C]1C(=[C])C(=O)O[C]1[C][C][C])[O])[O];289.149:[C]1[C]=C([C])[C]2[C][C]([C]=[C])[C]([C]C(=[C])C12[O])OC(C(=[C])[O])=O;291.1258:[C]1[C]=C([C])[C]2[C]3[C](C(=[C])C(=O)O3)[C]([C]C(=[C])C12[O])O[C]=O;292.1264:[C]1[C]=C([C])[C]2[C][C][C]([C]C(=[C])C12[O])OC(C(=[C][C][O])[O])=O;293.1068:[C]([C]=C(C(=O)O[C]([C])[C]1C(=[C])C(=O)O[C]1[C]C([C])=[C])[O])[O];295.1188:[C]([C]=C(C(=O)O[C]([C])[C]1C(=[C])C(=O)O[C]1[C]C([C])=[C])[O])[O];297.0995:[C]([C]=C(C(=O)O[C]([C]C(=[C])[C]([C])[O])[C]C(=[C])C(=O)[O])[O])[O];305.1055:[C]1[C]=C([C])[C]([C]2[C](C(=[C])C(=O)O2)[C]([C])OC(C(=[C])[O])=O)[C]1[O];307.1581:[C]([C]=C(C(=O)O[C]([C]C(=[C])C([C])([C]C([C])=[C])[O])[C][C]=[C])[O])[O];309.1361:[C]1[C]=C([C])[C]2[C]([C][C]([C]C(=[C])C12[O])OC(C(=[C][C][O])[O])=O)[O];310.144:[C]1[C]=C([C])[C]2[C]([C][C]([C]C(=[C])C12[O])OC(C(=[C][C][O])[O])=O)[O];317.1422:[C]1[C]=C([C])[C]2[C][C]([C]=[C])[C]([C]C(=[C])C12[O])OC(C(=[C][C][O])[O])=O;318.145:[C]1[C]=C([C])[C]2[C][C]([C]=[C])[C]([C]C(=[C])C12[O])OC(C(=[C][C][O])[O])=O;319.1196:[C]1[C]=C([C])[C]2[C]3[C](C(=[C])C(=O)O3)[C]([C]C(=[C])C12[O])OC([C][O])=O;322.1386:[C]1[C]=[C][C]2[C]([C]([C]=[C])[C]([C]C(=[C])C12[O])OC(C(=[C][C][O])[O])=O)[O];335.1526:[C]1[C]=C([C])[C]2[C]([C]([C]=[C])[C]([C]C(=[C])C12[O])OC(C(=[C][C][O])[O])=O)[O];336.1559:[C]1[C]=C([C])[C]2[C]([C]([C]=[C])[C]([C]C(=[C])C12[O])OC(C(=[C][C][O])[O])=O)[O] 362.136553044 CNP0167535 C19H22O7 87.0442:[C4H4O2+2H]+H+;149.0584:[C9H9O2]+;221.0482:[C11H10O5-H]+;225.0795:[C11H10O5+2H]+H+;227.1099:[C15H16O2-H]+;238.0512:[C11H11O6-H]+;239.0628:[C11H12O6-H]+;243.0893:[C15H16O3-H]+;245.1204:[C15H17O3]+;246.1242:[C15H17O3]+H+;247.1012:[C14H14O4]+H+;259.0996:[C15H17O4-2H]+;263.1314:[C15H17O4+H]+H+;264.1341:[C15H17O4+2H]+H+;273.1154:[C16H14O4+2H]+H+;274.073:[C15H14O5]+;274.1198:[C16H17O4]+H+;275.0946:[C15H14O5]+H+;277.1104:[C15H14O5+2H]+H+;279.0909:[C14H15O6]+;281.1418:[C15H19O5+H]+H+;282.1473:[C15H19O5+2H]+H+;283.0844:[C13H14O7]+H+;283.1224:[C14H16O6+2H]+H+;289.149:[C17H19O4+H]+H+;291.1258:[C16H17O5+H]+H+;292.1264:[C16H20O5]+;293.1068:[C15H17O6]+;295.1188:[C15H17O6+H]+H+;297.0995:[C14H16O7]+H+;305.1055:[C16H17O6]+;307.1581:[C17H21O5+H]+H+;309.1361:[C16H20O6]+H+;310.144:[C16H20O6+H]+H+;317.1422:[C18H22O5-H]+;318.145:[C18H22O5]+;319.1196:[C17H18O6]+H+;322.1386:[C17H19O6+2H]+H+;335.1526:[C18H22O6]+H+;336.1559:[C18H22O6+H]+H+ UHFFFAOYSA ACMDYZHCPNWXBE 695.9011533345129 87.0442_7.0;149.0584_7.8;221.0482_13.8;225.0795_7.5;227.1099_17.4;238.0512_25.4;239.0628_7.1;243.0893_6.3;245.1204_126.9;246.1242_17.4;247.1012_10.0;259.0996_7.6;263.1314_174.4;264.1341_13.5;273.1154_50.7;274.073_25.4;274.1198_7.8;275.0946_39.6;277.1104_25.4;279.0909_10.6;281.1418_117.3;282.1473_17.4;283.0844_7.0;283.1224_6.5;289.149_6.3;291.1258_65.0;292.1264_7.9;293.1068_34.9;295.1188_17.4;297.0995_15.1;305.1055_15.7;307.1581_12.1;309.1361_66.6;310.144_6.5;317.1422_253.7;318.145_34.9;319.1196_15.5;322.1386_7.1;335.1526_999.0;336.1559_174.4 40 74 977 977_CNP0167535 0.964929689128918 0.9469327757229868 InChI=1S/C19H22O7/c1-9-4-6-19(24)10(2)8-13(25-18(23)12(21)5-7-20)14-11(3)17(22)26-16(14)15(9)19/h4-5,8,13-16,20-21,24H,3,6-7H2,1-2H3 708.0;920.0;808.0;1056.0;1520.0;1320.0;1492.0;820.0;1060.0;960.0;820.0;360.0;360.0;708.0;1256.0;460.0;1256.0;908.0;696.0;1068.0;696.0;896.0;1044.0;1492.0;1868.0;1404.0;1156.0;448.0;708.0;1056.0;1156.0;1404.0;1044.0;1492.0;708.0;808.0;808.0;708.0;612.0;1256.0 2 87.0442:[C][C]=C([C]=O)[O];149.0584:[C]([C])=[C][C][C]1C(=[C])C(=O)O[C]1;219.016:[C][C]=C(C(=O)O[C]([C])[C]1C(=[C])C(=O)O[C]1)[O];221.0482:[C][C]=C(C(=O)O[C]([C])[C]1C(=[C])C(=O)O[C]1)[O];225.0795:[C]([C]=C(C(=O)O[C]([C]=C([C])[C]([C])[O])[C])[O])[O];227.1099:[C]1[C]=C([C])[C]2[C]3[C](C(=[C])C(=O)O3)[C][C]=C([C])[C]12;238.0512:[C]([C]=C(C(=O)O[C]([C])[C]1C(=[C])C(=O)O[C]1)[O])[O];239.0628:[C]([C]=C(C(=O)O[C]([C])[C]1C(=[C])C(=O)O[C]1)[O])[O];243.0893:[C]1[C]=C([C])[C]2[C]3[C](C(=[C])C(=O)O3)[C]([C]=C([C])[C]12)[O];245.1204:[C]1[C]=C([C])[C]2[C]3[C](C(=[C])C(=O)O3)[C][C]=C([C])C12[O];246.1242:[C]1[C]=C([C])[C]2[C]3[C](C(=[C])C(=O)O3)[C][C]=C([C])C12[O];247.1012:[C]1[C]=[C][C]2[C]3[C](C(=[C])C(=O)O3)[C]([C]=C([C])C12[O])[O];259.0996:[C]1[C]=C([C])[C]2[C][C][C]([C]=C([C])C12[O])OC(C(=[C])[O])=O;263.1314:[C]1[C]=C([C])[C]2[C]3[C](C(=[C])C(=O)O3)[C]([C]=C([C])C12[O])[O];264.1341:[C]1[C]=C([C])[C]2[C][C][C]([C]=C([C])C12[O])OC(C(=[C])[O])=O;273.1154:[C]1[C]=C([C])[C]2[C]3[C](C(=[C])C(=O)O3)[C]([C]=C([C])[C]12)O[C]=O;274.073:[C]1[C]=[C][C]2[C]3[C](C(=[C])C(=O)O3)[C]([C]=C([C])C12[O])O[C]=O;274.1198:[C]1[C]=C([C])[C]2[C][C](C(=[C])[C]=O)[C]([C]=C([C])C12[O])O[C]=O;275.0946:[C]1[C]=[C][C]2[C]3[C](C(=[C])C(=O)O3)[C]([C]=C([C])C12[O])O[C]=O;277.1104:[C]1[C]=[C][C]2[C]3[C](C(=[C])C(=O)O3)[C]([C]=C([C])C12[O])O[C]=O;279.0909:[C]([C]=C(C(=O)O[C][C]1C(=[C])C(=O)O[C]1[C]C([C])=[C])[O])[O];281.1418:[C]([C]=C(C(=O)O[C]([C]=C([C])C([C])([C]C([C])=[C])[O])[C])[O])[O];282.1473:[C]([C]=C(C(=O)O[C]1[C]=C([C])C([C])([C]([C][C])[C][C]1)[O])[O])[O];283.0844:[C]([C]=C(C(=O)O[C]([C]=C([C])[C][O])[C]C(=[C])C(=O)[O])[O])[O];289.149:[C]1[C]=C([C])[C]2[C][C]([C]=[C])[C]([C]=C([C])C12[O])OC(C(=[C])[O])=O;291.1258:[C]1[C]=C([C])[C]2[C]3[C](C(=[C])C(=O)O3)[C]([C]=C([C])C12[O])O[C]=O;292.1264:[C]1[C]=C([C])[C]2[C][C][C]([C]=C([C])C12[O])OC(C(=[C][C][O])[O])=O;293.1068:[C]1[C]=[C][C]2[C]([C][C]([C]=C([C])C12[O])OC(C(=[C][C][O])[O])=O)[O];295.1188:[C]1[C]=[C][C]2[C]([C][C]([C]=C([C])C12[O])OC(C(=[C][C][O])[O])=O)[O];297.0995:[C]([C]=C(C(=O)O[C]([C]=C([C])[C]([C])[O])[C]C(=[C])C(=O)[O])[O])[O];305.1055:[C]1[C]=C([C])[C]2[C]([C][C]([C]=C([C])C12[O])OC(C(=[C])[O])=O)O[C]=O;307.1581:[C]([C]=C(C(=O)O[C]([C]=C([C])C([C])([C]C([C])=[C])[O])[C][C]=[C])[O])[O];309.1361:[C]1[C]=C([C])[C]2[C]([C][C]([C]=C([C])C12[O])OC(C(=[C][C][O])[O])=O)[O];310.144:[C]1[C]=C([C])[C]2[C]([C][C]([C]=C([C])C12[O])OC(C(=[C][C][O])[O])=O)[O];317.1422:[C]1[C]=C([C])[C]2[C][C]([C]=[C])[C]([C]=C([C])C12[O])OC(C(=[C][C][O])[O])=O;318.145:[C]1[C]=C([C])[C]2[C][C]([C]=[C])[C]([C]=C([C])C12[O])OC(C(=[C][C][O])[O])=O;319.1196:[C]1[C]=C([C])[C]2[C]3[C](C(=[C])C(=O)O3)[C]([C]=C([C])C12[O])OC([C][O])=O;322.1386:[C]1[C]=[C][C]2[C]([C]([C]=[C])[C]([C]=C([C])C12[O])OC(C(=[C][C][O])[O])=O)[O];335.1526:[C]1[C]=C([C])[C]2[C]([C]([C]=[C])[C]([C]=C([C])C12[O])OC(C(=[C][C][O])[O])=O)[O];336.1559:[C]1[C]=C([C])[C]2[C]([C]([C]=[C])[C]([C]=C([C])C12[O])OC(C(=[C][C][O])[O])=O)[O] 362.136553044 CNP0144305 C19H22O7 87.0442:[C4H4O2+2H]+H+;149.0584:[C9H9O2]+;219.016:[C11H9O5-2H]+;221.0482:[C11H9O5]+;225.0795:[C11H14O5-H]+;227.1099:[C15H16O2-H]+;238.0512:[C11H11O6-H]+;239.0628:[C11H11O6]+;243.0893:[C15H16O3-H]+;245.1204:[C15H17O3]+;246.1242:[C15H17O3]+H+;247.1012:[C14H14O4]+H+;259.0996:[C15H17O4-2H]+;263.1314:[C15H17O4+H]+H+;264.1341:[C15H17O4+2H]+H+;273.1154:[C16H14O4+2H]+H+;274.073:[C15H14O5]+;274.1198:[C16H17O4]+H+;275.0946:[C15H14O5]+H+;277.1104:[C15H14O5+2H]+H+;279.0909:[C14H15O6]+;281.1418:[C15H19O5+H]+H+;282.1473:[C15H19O5+2H]+H+;283.0844:[C13H14O7]+H+;289.149:[C17H19O4+H]+H+;291.1258:[C16H17O5+H]+H+;292.1264:[C16H20O5]+;293.1068:[C15H17O6]+;295.1188:[C15H17O6+H]+H+;297.0995:[C14H16O7]+H+;305.1055:[C16H17O6]+;307.1581:[C17H21O5+H]+H+;309.1361:[C16H20O6]+H+;310.144:[C16H20O6+H]+H+;317.1422:[C18H22O5-H]+;318.145:[C18H22O5]+;319.1196:[C17H18O6]+H+;322.1386:[C17H19O6+2H]+H+;335.1526:[C18H22O6]+H+;336.1559:[C18H22O6+H]+H+ UHFFFAOYSA KAAORAQGNIIKED 694.9239684070626 87.0442_7.0;149.0584_7.8;219.016_6.8;221.0482_13.8;225.0795_7.5;227.1099_17.4;238.0512_25.4;239.0628_7.1;243.0893_6.3;245.1204_126.9;246.1242_17.4;247.1012_10.0;259.0996_7.6;263.1314_174.4;264.1341_13.5;273.1154_50.7;274.073_25.4;274.1198_7.8;275.0946_39.6;277.1104_25.4;279.0909_10.6;281.1418_117.3;282.1473_17.4;283.0844_7.0;289.149_6.3;291.1258_65.0;292.1264_7.9;293.1068_34.9;295.1188_17.4;297.0995_15.1;305.1055_15.7;307.1581_12.1;309.1361_66.6;310.144_6.5;317.1422_253.7;318.145_34.9;319.1196_15.5;322.1386_7.1;335.1526_999.0;336.1559_174.4 40 74 977 977_CNP0144305 0.9573401380859776 0.9425135004506404 InChI=1S/C19H22O7/c1-8(2)17(22)25-14-12-10(4)18(23)26-15(12)16(21)19(5,11-7-24-11)13(14)9(3)6-20/h6,11-16,21H,1,3-4,7H2,2,5H3 448.0;460.0;808.0;1156.0;1244.0;1044.0;696.0;808.0;820.0;920.0;1056.0;1168.0;920.0;1068.0;820.0;360.0;696.0;1156.0;1256.0;1144.0;1056.0;696.0;1156.0;708.0;360.0;460.0;1144.0;696.0;1156.0;448.0;808.0;808.0;708.0;348.0;1160.0 2 87.0442:C(=[C])([C])C(=O)[O];149.0584:C(=[C])([C]=O)[C]C([C])([C]1[C]O1)[C];219.016:C(=[C])([C]=O)[C][C]([C]1C(=[C])C(=O)O[C]1)O[C]=O;221.0482:C(=[C])([C]=O)[C][C]([C]1C(=[C])C(=O)O[C]1)O[C]=O;225.0795:C(=[C])([C])C(=O)O[C][C]1C(=[C])C(=O)O[C]1[C][O];247.1012:[C](=[C])[C]1[C][C]2C(=[C])C(=O)O[C]2[C](C1([C])[C]3[C]O3)[O];259.0996:C(=[C])([C]=O)[C]1[C][C]2C(=[C])C(=O)O[C]2[C]C1([C])[C]3[C]O3;263.1314:C(=[C])([C]=O)[C]1[C][C]2C(=[C])C(=O)O[C]2[C]C1([C])[C]3[C]O3;264.1341:C(=[C])([C])C(=O)O[C]1[C][C][C](C([C])([C]2[C]O2)[C]1[C]=[C])[O];273.1154:C(=[C])([C])C(=O)O[C]1[C][C][C]C([C])([C]2[C]O2)[C]1C(=[C])[C]=O;274.073:C(=[C])([C]=O)[C]1[C]([C]2C(=[C])C(=O)O[C]2[C]C1([C])[C]3[C]O3)[O];274.1198:C(=[C])([C])C(=O)O[C]1[C][C][C]C([C])([C]2[C]O2)[C]1C(=[C])[C]=O;275.0946:C(=[C])([C]=O)[C]1[C]([C]2C(=[C])C(=O)O[C]2[C]C1([C])[C]3[C]O3)[O];277.1104:C(=[C])([C]=O)[C]1[C][C]2C(=[C])C(=O)O[C]2[C](C1([C])[C]3[C]O3)[O];279.0909:C(=[C])([C]=O)[C]1[C]([C]2C(=[C])C(=O)O[C]2[C]([C]1[C])[O])O[C]=O;281.1418:C(=[C])([C])C(=O)O[C]1[C][C]([C](C([C])([C]2[C]O2)[C]1[C]=[C])[O])[O];282.1473:C(=[C])([C])C(=O)O[C]1[C][C]([C](C([C])([C]2[C]O2)[C]1[C]=[C])[O])[O];283.1224:C(=[C])([C])C(=O)O[C]1[C][C]([C](C([C])([C]2[C]O2)[C]1)[O])O[C]=O;289.149:C(=[C])([C])C(=O)O[C]1[C]([C]=[C])[C][C](C([C])([C]2[C]O2)[C]1[C]=[C])[O];291.1258:C(=[C])([C])C(=O)O[C]1[C]2C(=[C])C(=O)O[C]2[C]([C]([C])[C]1[C]=[C])[O];291.1659:C(=[C])([C])C(=O)O[C]1[C]([C]=[C])[C][C](C([C])([C]2[C]O2)[C]1[C]=[C])[O];292.1264:C(=[C])([C])C(=O)O[C]1[C][C][C](C([C])([C]2[C]O2)[C]1C(=[C])[C]=O)[O];293.1068:C(=[C])([C]=O)[C]1[C]([C]2C(=[C])C(=O)O[C]2[C](C1([C])[C]3[C]O3)[O])[O];295.1188:C(=[C])([C]=O)[C]1[C]([C]2C(=[C])C(=O)O[C]2[C](C1([C])[C]3[C]O3)[O])[O];297.0995:C(=[C])([C]=O)[C]1[C]([C][C]([C](C1([C])[C]2[C]O2)[O])O[C]=O)O[C]=O;305.1055:[C](=[C])C(=O)O[C]1[C]2C(=[C])C(=O)O[C]2[C]([C]([C])[C]1C(=[C])[C]=O)[O];307.1581:C(=[C])([C])C(=O)O[C]1[C]([C]=[C])[C]([C](C([C])([C]2[C]O2)[C]1[C]=[C])[O])[O];309.1361:C(=[C])([C])C(=O)O[C]1[C]2C(=[C])C(=O)O[C]2[C](C([C])([C]3[C]O3)[C]1)[O];310.144:C(=[C])([C])C(=O)O[C]1[C][C]([C](C([C])([C]2[C]O2)[C]1C(=[C])[C]=O)[O])[O];317.1422:C(=[C])([C])C(=O)O[C]1[C]([C]=[C])[C][C](C([C])([C]2[C]O2)[C]1C(=[C])[C]=O)[O];318.145:C(=[C])([C])C(=O)O[C]1[C]([C]=[C])[C][C](C([C])([C]2[C]O2)[C]1C(=[C])[C]=O)[O];319.1196:C(=[C])([C])C(=O)O[C]1[C]2C(=[C])C(=O)O[C]2[C]([C]([C])[C]1C(=[C])[C]=O)[O];322.1386:[C]([C])C(=O)O[C]1[C]2C(=[C])C(=O)O[C]2[C](C([C])([C]3[C]O3)[C]1[C]=[C])[O];335.1526:C(=[C])([C])C(=O)O[C]1[C]2C(=[C])C(=O)O[C]2[C](C([C])([C]3[C]O3)[C]1[C]=[C])[O];336.1559:C(=[C])([C])C(=O)O[C]1[C]([C]=[C])[C]([C](C([C])([C]2[C]O2)[C]1C(=[C])[C]=O)[O])[O] 362.136553044 CNP0228781 C19H22O7 87.0442:[C4H5O2+H]+H+;149.0584:[C9H10O2-H]+;219.016:[C11H9O5-2H]+;221.0482:[C11H9O5]+;225.0795:[C11H12O5]+H+;247.1012:[C14H16O4-H]+;259.0996:[C15H16O4-H]+;263.1314:[C15H16O4+2H]+H+;264.1341:[C15H19O4]+H+;273.1154:[C16H18O4-H]+;274.073:[C15H16O5-2H]+;274.1198:[C16H18O4]+;275.0946:[C15H16O5-H]+;277.1104:[C15H17O5]+;279.0909:[C14H14O6]+H+;281.1418:[C15H19O5+H]+H+;282.1473:[C15H19O5+2H]+H+;283.1224:[C14H17O6+H]+H+;289.149:[C17H21O4]+;291.1258:[C16H18O5]+H+;291.1659:[C17H21O4+H]+H+;292.1264:[C16H20O5]+;293.1068:[C15H17O6]+;295.1188:[C15H17O6+H]+H+;297.0995:[C14H15O7+H]+H+;305.1055:[C16H16O6]+H+;307.1581:[C17H21O5+H]+H+;309.1361:[C16H19O6+H]+H+;310.144:[C16H20O6+H]+H+;317.1422:[C18H22O5-H]+;318.145:[C18H22O5]+;319.1196:[C17H19O6]+;322.1386:[C17H19O6+2H]+H+;335.1526:[C18H21O6+H]+H+;336.1559:[C18H22O6+H]+H+ UHFFFAOYSA XBEWYBVLFVBNQU 691.6808022727007 87.0442_7.0;149.0584_7.8;219.016_6.8;221.0482_13.8;225.0795_7.5;247.1012_10.0;259.0996_7.6;263.1314_174.4;264.1341_13.5;273.1154_50.7;274.073_25.4;274.1198_7.8;275.0946_39.6;277.1104_25.4;279.0909_10.6;281.1418_117.3;282.1473_17.4;283.1224_6.5;289.149_6.3;291.1258_65.0;291.1659_12.4;292.1264_7.9;293.1068_34.9;295.1188_17.4;297.0995_15.1;305.1055_15.7;307.1581_12.1;309.1361_66.6;310.144_6.5;317.1422_253.7;318.145_34.9;319.1196_15.5;322.1386_7.1;335.1526_999.0;336.1559_174.4 35 74 977 977_CNP0228781 0.9290365173434544 0.9379086555360618 InChI=1S/C19H22O7/c1-8(2)17(22)26-16-15-12(10(4)18(23)25-15)14(21)13(9(3)6-20)19(16,5)11-7-24-11/h6,11-16,21H,1,3-4,7H2,2,5H3 448.0;460.0;808.0;1156.0;1244.0;696.0;808.0;820.0;920.0;1056.0;1168.0;920.0;1068.0;820.0;360.0;696.0;1156.0;1256.0;1144.0;1056.0;696.0;1156.0;708.0;360.0;460.0;1144.0;696.0;1156.0;448.0;808.0;808.0;708.0;348.0;1160.0 2 87.0442:C(=[C])([C])C(=O)[O];149.0584:C(=[C])([C]=O)[C]([C])[C]([C])[C]1[C]O1;221.0482:C1(=[C])[C][C]([C]([C]([C])[C]2[C]O2)O[C]=O)OC1=O;225.0795:C(=[C])([C])C(=O)O[C][C]1[C](C(=[C])C(=O)O1)[C][O];247.1012:[C](=[C])[C]1[C]([C]2C(=[C])C(=O)O[C]2[C]C1([C])[C]3[C]O3)[O];259.0996:C(=[C])([C]=O)[C]1[C][C]2C(=[C])C(=O)O[C]2[C]C1([C])[C]3[C]O3;263.1314:C(=[C])([C]=O)[C]1[C][C]2C(=[C])C(=O)O[C]2[C]C1([C])[C]3[C]O3;264.1341:C(=[C])([C])C(=O)O[C]1[C][C][C]([C]([C]=[C])C1([C])[C]2[C]O2)[O];273.1154:C(=[C])([C])C(=O)O[C]1[C][C][C][C](C(=[C])[C]=O)C1([C])[C]2[C]O2;274.073:C(=[C])([C]=O)[C]1[C][C]2C(=[C])C(=O)O[C]2[C](C1([C])[C]3[C]O3)[O];274.1198:C(=[C])([C])C(=O)O[C]1[C][C][C][C](C(=[C])[C]=O)C1([C])[C]2[C]O2;275.0946:C(=[C])([C]=O)[C]1[C][C]2C(=[C])C(=O)O[C]2[C](C1([C])[C]3[C]O3)[O];277.1104:C(=[C])([C]=O)[C]1[C]([C]2C(=[C])C(=O)O[C]2[C]C1([C])[C]3[C]O3)[O];279.0909:C(=[C])([C]=O)[C]1[C]([C]2C(=[C])C(=O)O[C]2[C]([C]1[C])O[C]=O)[O];281.1418:C(=[C])([C])C(=O)O[C]1[C]([C][C]([C]([C]=[C])C1([C])[C]2[C]O2)[O])[O];282.1473:C(=[C])([C])C(=O)O[C]1[C]([C][C]([C]([C]=[C])C1([C])[C]2[C]O2)[O])[O];283.1224:C(=[C])([C])C(=O)O[C]1[C]([C][C]([C]C1([C])[C]2[C]O2)[O])O[C]=O;289.149:C(=[C])([C])C(=O)O[C]1[C][C]([C]=[C])[C]([C]([C]=[C])C1([C])[C]2[C]O2)[O];291.1258:C(=[C])([C])C(=O)O[C]1[C]2[C](C(=[C])C(=O)O2)[C]([C]([C]=[C])[C]1[C])[O];291.1659:C(=[C])([C])C(=O)O[C]1[C][C]([C]=[C])[C]([C]([C]=[C])C1([C])[C]2[C]O2)[O];292.1264:C(=[C])([C])C(=O)O[C]1[C][C][C]([C](C(=[C])[C]=O)C1([C])[C]2[C]O2)[O];293.1068:C(=[C])([C]=O)[C]1[C]([C]2C(=[C])C(=O)O[C]2[C](C1([C])[C]3[C]O3)[O])[O];295.1188:C(=[C])([C]=O)[C]1[C]([C]2C(=[C])C(=O)O[C]2[C](C1([C])[C]3[C]O3)[O])[O];297.0995:C(=[C])([C]=O)[C]1[C]([C][C]([C](C1([C])[C]2[C]O2)O[C]=O)O[C]=O)[O];305.1055:[C](=[C])C(=O)O[C]1[C]2[C](C(=[C])C(=O)O2)[C]([C](C(=[C])[C]=O)[C]1[C])[O];307.1581:C(=[C])([C])C(=O)O[C]1[C]([C]([C]=[C])[C]([C]([C]=[C])C1([C])[C]2[C]O2)[O])[O];309.1361:C(=[C])([C])C(=O)O[C]1[C]2[C](C(=[C])C(=O)O2)[C]([C]C1([C])[C]3[C]O3)[O];310.144:C(=[C])([C])C(=O)O[C]1[C]([C][C]([C](C(=[C])[C]=O)C1([C])[C]2[C]O2)[O])[O];317.1422:C(=[C])([C])C(=O)O[C]1[C][C]([C]=[C])[C]([C](C(=[C])[C]=O)C1([C])[C]2[C]O2)[O];318.145:C(=[C])([C])C(=O)O[C]1[C][C]([C]=[C])[C]([C](C(=[C])[C]=O)C1([C])[C]2[C]O2)[O];319.1196:C(=[C])([C])C(=O)O[C]1[C]2[C](C(=[C])C(=O)O2)[C]([C](C(=[C])[C]=O)[C]1[C])[O];322.1386:[C]([C])C(=O)O[C]1[C]2[C](C(=[C])C(=O)O2)[C]([C]([C]=[C])C1([C])[C]3[C]O3)[O];335.1526:C(=[C])([C])C(=O)O[C]1[C]2[C](C(=[C])C(=O)O2)[C]([C]([C]=[C])C1([C])[C]3[C]O3)[O];336.1559:C(=[C])([C])C(=O)O[C]1[C]([C]([C]=[C])[C]([C](C(=[C])[C]=O)C1([C])[C]2[C]O2)[O])[O] 362.136553044 CNP0124638 C19H22O7 87.0442:[C4H5O2+H]+H+;149.0584:[C9H10O2-H]+;221.0482:[C11H11O5-2H]+;225.0795:[C11H12O5]+H+;247.1012:[C14H16O4-H]+;259.0996:[C15H16O4-H]+;263.1314:[C15H16O4+2H]+H+;264.1341:[C15H19O4]+H+;273.1154:[C16H18O4-H]+;274.073:[C15H16O5-2H]+;274.1198:[C16H18O4]+;275.0946:[C15H16O5-H]+;277.1104:[C15H17O5]+;279.0909:[C14H14O6]+H+;281.1418:[C15H19O5+H]+H+;282.1473:[C15H19O5+2H]+H+;283.1224:[C14H17O6+H]+H+;289.149:[C17H21O4]+;291.1258:[C16H18O5]+H+;291.1659:[C17H21O4+H]+H+;292.1264:[C16H20O5]+;293.1068:[C15H17O6]+;295.1188:[C15H17O6+H]+H+;297.0995:[C14H15O7+H]+H+;305.1055:[C16H16O6]+H+;307.1581:[C17H21O5+H]+H+;309.1361:[C16H19O6+H]+H+;310.144:[C16H20O6+H]+H+;317.1422:[C18H22O5-H]+;318.145:[C18H22O5]+;319.1196:[C17H19O6]+;322.1386:[C17H19O6+2H]+H+;335.1526:[C18H21O6+H]+H+;336.1559:[C18H22O6+H]+H+ UHFFFAOYSA DFMDMXNOBWIBEJ 688.3014524561365 87.0442_7.0;149.0584_7.8;221.0482_13.8;225.0795_7.5;247.1012_10.0;259.0996_7.6;263.1314_174.4;264.1341_13.5;273.1154_50.7;274.073_25.4;274.1198_7.8;275.0946_39.6;277.1104_25.4;279.0909_10.6;281.1418_117.3;282.1473_17.4;283.1224_6.5;289.149_6.3;291.1258_65.0;291.1659_12.4;292.1264_7.9;293.1068_34.9;295.1188_17.4;297.0995_15.1;305.1055_15.7;307.1581_12.1;309.1361_66.6;310.144_6.5;317.1422_253.7;318.145_34.9;319.1196_15.5;322.1386_7.1;335.1526_999.0;336.1559_174.4 34 74 977 977_CNP0124638 0.9231384919400402 0.9375141616660836 InChI=1S/C19H22O7/c1-10-5-6-14-15(9-24-12(3)20)19(23)26-18(14)7-11(2)17(8-16(10)22)25-13(4)21/h7,17-18H,1,5-6,8-9H2,2-4H3 696.0;696.0;796.0;1044.0;1244.0;1044.0;1156.0;820.0;720.0;820.0;708.0;1244.0;820.0;920.0;1244.0;1068.0;696.0;1068.0;696.0;696.0;796.0;1404.0;1504.0;1604.0;1180.0;448.0;1404.0;796.0;796.0;696.0;1308.0;708.0;1144.0;696.0;1604.0;796.0;808.0;708.0;360.0;796.0 2 87.0442:C([C])(=O)O[C][C];149.0584:[C]([C])C1=[C]C(=O)O[C]1[C]=[C][C];219.016:[C]([C]C(=[C])[C]=O)C1=C([C]O[C]=O)C(=O)O[C]1;221.0482:[C]([C]C(=[C])[C]=O)C1=C([C]O[C]=O)C(=O)O[C]1;225.0795:C([C])(=[C][C]1[C]=C([C][O])C(=O)O1)[C]OC([C])=O;243.0893:[C]1[C]C(=[C])C([C][C]C([C])=[C][C]2C1=C([C])C(=O)O2)=O;245.1204:[C]1[C]C(=[C])C([C][C]C([C])=[C][C]2C1=C([C])C(=O)O2)=O;246.1242:[C]1[C]C(=[C])C([C][C]C([C])=[C][C]2C1=C([C])C(=O)O2)=O;247.1012:[C]1[C]C(=[C])C([C][C](C([C])=[C][C]2C1=[C]C(=O)O2)[O])=O;259.0488:[C]([C]C(=[C])[C]=O)C1=C([C]OC([C])=O)C(=O)O[C]1[C]=[C];259.0996:[C]1[C]C(=[C])C([C][C](C([C])=[C][C]2C1=C([C])C(=O)O2)[O])=O;263.1314:[C]1[C]C(=[C])C([C][C](C([C])=[C][C]2C1=C([C])C(=O)O2)[O])=O;264.1341:[C]([C][C]=[C])C1=[C]C(=O)O[C]1[C]=C([C])[C]([C])OC([C])=O;273.1154:[C]1[C]C(=[C])C([C][C](C([C])=[C][C]C1=[C][C]=O)OC([C])=O)=O;274.073:[C]1[C]C(=[C])C([C][C]([C]=[C][C]2C1=[C]C(=O)O2)OC([C])=O)=O;274.1198:[C]1[C]C(=[C])C([C][C](C([C])=[C][C]C1=[C][C]=O)OC([C])=O)=O;275.0946:[C]1[C]C(=[C])C([C][C]([C]=[C][C]2C1=[C]C(=O)O2)OC([C])=O)=O;277.1104:[C]([C]C(=[C])[C]=O)C1=C([C]OC([C])=O)C(=O)O[C]1[C]=[C][C];279.0909:C([C])(=[C][C]1C([C])=C([C]OC([C])=O)C(=O)O1)[C]OC([C])=O;281.1418:[C]([C])C(=[C][C]OC([C])=O)[C]([C]=C([C])[C]([C])OC([C])=O)[O];282.1473:[C]([C])C(=[C][C]OC([C])=O)[C]([C]=C([C])[C]([C])OC([C])=O)[O];283.1224:C([C])(=[C][C]([C]=[C][C]OC([C])=O)[O])[C]([C][C]=O)OC([C])=O;289.149:[C]1[C]C(=[C])C([C][C](C([C])=[C][C]C1=C([C])[C]=O)OC([C])=O)=O;291.1258:[C]1[C]C(=[C])C([C][C](C([C])=[C][C]2C1=[C]C(=O)O2)OC([C])=O)=O;291.1659:[C]([C][C]=[C])C(=[C][C]OC([C])=O)[C][C]=C([C])[C]([C])OC([C])=O;292.1264:[C]([C]C(=[C])C([C])=O)C1=C([C]OC([C])=O)C(=O)O[C]1[C]=[C][C];293.1068:C([C])(=[C][C]1C([C])=C([C]OC([C])=O)C(=O)O1)[C]([C])OC([C])=O;295.1188:C([C])(=[C][C]1C([C])=C([C]OC([C])=O)C(=O)O1)[C]([C])OC([C])=O;297.0995:C([C])(=[C][C]OC([C][C]OC([C])=O)=O)[C]([C][C]=O)OC([C])=O;305.1055:[C]1[C]C(=[C])C([C][C]([C]=[C][C]2C1=C([C][O])C(=O)O2)OC([C])=O)=O;307.1581:[C]([C]C(=[C])C([C][C](C([C])=[C])OC([C])=O)=O)[C]=[C][C]OC([C])=O;309.1361:[C]([C])C1=C([C]OC([C])=O)C(=O)O[C]1[C]=C([C])[C]([C])OC([C])=O;309.1729:[C]([C][C]=[C])C(=[C][C]OC([C])=O)[C]([C]=C([C])[C]([C])OC([C])=O)[O];310.144:[C]([C])C1=C([C]OC([C])=O)C(=O)O[C]1[C]=C([C])[C]([C])OC([C])=O;317.1422:[C]1[C]C(=[C])C([C][C](C([C])=[C][C]C1=[C][C]OC([C])=O)OC([C])=O)=O;318.145:[C]1[C]C(=[C])C([C][C](C([C])=[C][C]C1=[C][C]OC([C])=O)OC([C])=O)=O;319.1196:[C]1[C]C(=[C])C([C][C](C([C])=[C][C]2C1=C([C][O])C(=O)O2)OC([C])=O)=O;322.1386:[C]([C][C]=[C])C1=C([C]OC([C])=O)C(=O)O[C]1[C]=C([C])[C]OC([C])=O;335.1526:[C]([C][C]=[C])C1=C([C]OC([C])=O)C(=O)O[C]1[C]=C([C])[C]([C])OC([C])=O;336.1559:[C]([C][C]=[C])C1=C([C]OC([C])=O)C(=O)O[C]1[C]=C([C])[C]([C])OC([C])=O 362.136553044 CNP0272505 C19H22O7 87.0442:[C4H6O2]+H+;149.0584:[C9H9O2]+;219.016:[C11H9O5-2H]+;221.0482:[C11H9O5]+;225.0795:[C11H11O5+H]+H+;243.0893:[C15H16O3-H]+;245.1204:[C15H16O3]+H+;246.1242:[C15H16O3+H]+H+;247.1012:[C14H14O4]+H+;259.0488:[C14H13O5-2H]+;259.0996:[C15H16O4-H]+;263.1314:[C15H16O4+2H]+H+;264.1341:[C15H17O4+2H]+H+;273.1154:[C16H17O4]+;274.073:[C15H14O5]+;274.1198:[C16H17O4]+H+;275.0946:[C15H14O5]+H+;277.1104:[C15H16O5]+H+;279.0909:[C14H16O6-H]+;281.1418:[C15H20O5]+H+;282.1473:[C15H20O5+H]+H+;283.1224:[C14H16O6+2H]+H+;289.149:[C17H19O4+H]+H+;291.1258:[C16H17O5+H]+H+;291.1659:[C17H22O4]+H+;292.1264:[C16H18O5+H]+H+;293.1068:[C15H18O6-H]+;295.1188:[C15H18O6]+H+;297.0995:[C14H16O7]+H+;305.1055:[C16H16O6]+H+;307.1581:[C17H21O5+H]+H+;309.1361:[C16H20O6]+H+;309.1729:[C17H22O5+2H]+H+;310.144:[C16H20O6+H]+H+;317.1422:[C18H22O5-H]+;318.145:[C18H22O5]+;319.1196:[C17H19O6]+;322.1386:[C17H20O6+H]+H+;335.1526:[C18H22O6]+H+;336.1559:[C18H22O6+H]+H+ UHFFFAOYSA QSFGHNPWWLRLLB 688.0119459012194 87.0442_7.0;149.0584_7.8;219.016_6.8;221.0482_13.8;225.0795_7.5;243.0893_6.3;245.1204_126.9;246.1242_17.4;247.1012_10.0;259.0488_7.3;259.0996_7.6;263.1314_174.4;264.1341_13.5;273.1154_50.7;274.073_25.4;274.1198_7.8;275.0946_39.6;277.1104_25.4;279.0909_10.6;281.1418_117.3;282.1473_17.4;283.1224_6.5;289.149_6.3;291.1258_65.0;291.1659_12.4;292.1264_7.9;293.1068_34.9;295.1188_17.4;297.0995_15.1;305.1055_15.7;307.1581_12.1;309.1361_66.6;309.1729_17.4;310.144_6.5;317.1422_253.7;318.145_34.9;319.1196_15.5;322.1386_7.1;335.1526_999.0;336.1559_174.4 40 74 977 977_CNP0272505 0.932719940366608 0.9351602643156894 InChI=1S/C19H22O7/c1-8-4-12(25-17(22)9(2)6-20)14-10(3)18(23)26-16(14)15-11(8)5-13(21)19(15)7-24-19/h11-16,20-21H,1-7H2 460.0;708.0;808.0;1056.0;1592.0;696.0;1244.0;820.0;720.0;820.0;796.0;1256.0;1156.0;1244.0;820.0;460.0;1256.0;1056.0;1144.0;1068.0;796.0;360.0;1044.0;1492.0;1404.0;1156.0;696.0;708.0;1060.0;1320.0;1392.0;348.0;1492.0;708.0;808.0;1592.0;808.0;708.0;696.0;796.0 2 87.0442:C(=[C])([C][O])[C]=O;149.0584:[C](=[C])[C][C][C]1C(=[C])C(=O)O[C]1;221.0482:C(=[C])([C][O])C(=O)O[C][C]1C(=[C])C(=O)O[C]1[C];225.0795:C(=[C])([C][O])C(=O)O[C]([C])[C]1C(=[C])C(=O)O[C]1;243.0673:C1(=[C])[C][C]([C]2C(=[C])C(=O)O[C]2[C][C]1)OC([C]=[C])=O;243.0893:C1(=[C])[C][C][C]2C(=[C])C(=O)O[C]2[C]3[C]1[C][C]C43[C]O4;245.1204:C1(=[C])[C][C][C]2C(=[C])C(=O)O[C]2[C]3[C]1[C][C]C43[C]O4;246.1242:C1(=[C])[C][C][C]2C(=[C])C(=O)O[C]2[C]3[C]1[C][C]C43[C]O4;247.1012:C(=[C])([C])[C]1[C][C](C2([C]O2)[C]1[C]3[C]C(=[C])C(=O)O3)[O];256.0619:C1(=[C])[C][C]([C]2C(=[C])C(=O)O[C]2[C][C]1)OC(C(=[C])[C])=O;257.0817:C1(=[C])[C][C]([C]2C(=[C])C(=O)O[C]2[C][C]1)OC(C(=[C])[C])=O;259.0488:C1(=[C])[C][C]([C]2C(=[C])C(=O)O[C]2[C]([C]1)[C]3[C]O3)O[C]=O;259.0996:C1(=[C])[C][C]([C]2C(=[C])C(=O)O[C]2[C]3[C]1[C][C]C43[C]O4)[O];263.1314:C1(=[C])[C][C][C]2C(=[C])C(=O)O[C]2[C]3[C]1[C][C](C43[C]O4)[O];264.1341:C1(=[C])[C][C]([C][C][C]2[C]1[C][C](C32[C]O3)[O])OC([C]=[C])=O;273.1154:C1(=[C])[C][C]([C]2C(=[C])C(=O)O[C]2[C][C]1[C])OC(C(=[C])[C])=O;274.073:C1(=[C])[C][C]([C]2C(=[C])C(=O)O[C]2[C]([C]1[C])[C]3[C]O3)O[C]=O;274.1198:C1(=[C])[C][C]([C][C][C]2[C]1[C][C](C32[C]O3)[O])OC(C(=[C])[C])=O;275.0946:C1(=[C])[C][C]([C]2C(=[C])C(=O)O[C]2[C][C]1)OC(C(=[C])[C][O])=O;277.1104:C1(=[C])[C][C]([C]2C(=[C])C(=O)O[C]2[C]3[C]1[C][C](C43[C]O4)[O])[O];279.0909:C1(=[C])[C]([C]([C])O[C]=O)[C]([C]2[C][C][C](C32[C]O3)[O])OC1=O;281.1418:C(=[C])([C][C]([C])OC(C(=[C])[C][O])=O)[C][C]C1([C]O1)[C]([C])[O];283.1224:C(=[C])([C][O])C(=O)O[C]([C])[C][C]([C]1[C][C][C](C21[C]O2)[O])[O];289.149:C1(=[C])[C][C]([C]([C]=[C])[C][C]2[C]1[C][C](C32[C]O3)[O])OC([C]=[C])=O;291.1258:C1(=[C])[C][C]([C]2C(=[C])C(=O)O[C]2[C][C]1[C])OC(C(=[C])[C][O])=O;292.1264:C1(=[C])[C][C]([C][C][C]2[C]1[C][C](C32[C]O3)[O])OC(C(=[C])[C][O])=O;293.1068:[C]1[C][C]([C]2C(=[C])C(=O)O[C]2[C]3[C]1[C][C](C43[C]O4)[O])O[C]=O;295.1188:[C]1[C][C]([C][C]([C]2[C]1[C][C](C32[C]O3)[O])[O])OC(C(=[C])[C][O])=O;297.0995:C(=[C])([C][O])C(=O)O[C][C][C]([C]1[C][C][C](C21[C]O2)[O])O[C]=O;305.1055:C1(=[C])[C][C]([C]2C(=[C])C(=O)O[C]2[C]3[C]1[C][C](C43[C]O4)[O])O[C]=O;307.1581:C(=[C])([C][C]([C][C]=[C])OC(C(=[C])[C][O])=O)[C][C]C1([C]O1)[C]([C])[O];309.1361:C1(=[C])[C][C]([C][C]([C]2[C]1[C][C](C32[C]O3)[O])[O])OC(C(=[C])[C][O])=O;310.144:C1(=[C])[C][C]([C][C]([C]2[C]1[C][C](C32[C]O3)[O])[O])OC(C(=[C])[C][O])=O;313.1323:C(=[C])([C][O])C(=O)O[C]([C])[C][C]([C]1[C][C][C](C21[C]O2)[O])O[C]=O;317.1422:C1(=[C])[C][C]([C]([C]=[C])[C][C]2[C]1[C][C](C32[C]O3)[O])OC(C(=[C])[C][O])=O;318.145:C1(=[C])[C][C]([C]([C]=[C])[C][C]2[C]1[C][C](C32[C]O3)[O])OC(C(=[C])[C][O])=O;319.1196:C1(=[C])[C][C]([C]2C(=[C])C(=O)O[C]2[C]([C]1)[C]3[C]O3)OC(C(=[C])[C][O])=O;322.1386:C1(=[C])[C][C]([C]2C(=[C])C(=O)O[C]2[C][C]1[C][C][O])OC(C(=[C])[C][O])=O;335.1526:C1(=[C])[C][C]([C]([C]=[C])[C]([C]2[C]1[C][C](C32[C]O3)[O])[O])OC(C(=[C])[C][O])=O;336.1559:C1(=[C])[C][C]([C]([C]=[C])[C]([C]2[C]1[C][C](C32[C]O3)[O])[O])OC(C(=[C])[C][O])=O 362.136553044 CNP0361595 C19H22O7 87.0442:[C4H5O2+H]+H+;149.0584:[C9H9O2]+;221.0482:[C11H11O5-2H]+;225.0795:[C11H12O5]+H+;243.0673:[C14H13O4-2H]+;243.0893:[C15H16O3-H]+;245.1204:[C15H16O3]+H+;246.1242:[C15H16O3+H]+H+;247.1012:[C14H16O4-H]+;256.0619:[C15H14O4-2H]+;257.0817:[C15H14O4-H]+;259.0488:[C14H13O5-2H]+;259.0996:[C15H16O4-H]+;263.1314:[C15H17O4+H]+H+;264.1341:[C15H17O4+2H]+H+;273.1154:[C16H16O4]+H+;274.073:[C15H15O5-H]+;274.1198:[C16H18O4]+;275.0946:[C15H16O5-H]+;277.1104:[C15H17O5]+;279.0909:[C14H15O6]+;281.1418:[C15H19O5+H]+H+;283.1224:[C14H18O6]+H+;289.149:[C17H19O4+H]+H+;291.1258:[C16H18O5]+H+;292.1264:[C16H20O5]+;293.1068:[C15H15O6+H]+H+;295.1188:[C15H18O6]+H+;297.0995:[C14H16O7]+H+;305.1055:[C16H17O6]+;307.1581:[C17H21O5+H]+H+;309.1361:[C16H20O6]+H+;310.144:[C16H20O6+H]+H+;313.1323:[C15H18O7+2H]+H+;317.1422:[C18H22O5-H]+;318.145:[C18H22O5]+;319.1196:[C17H18O6]+H+;322.1386:[C17H20O6+H]+H+;335.1526:[C18H22O6]+H+;336.1559:[C18H22O6+H]+H+ UHFFFAOYSA HEJVISJCOQSDIH 686.2844951994421 87.0442_7.0;149.0584_7.8;221.0482_13.8;225.0795_7.5;243.0673_6.8;243.0893_6.3;245.1204_126.9;246.1242_17.4;247.1012_10.0;256.0619_12.8;257.0817_23.8;259.0488_7.3;259.0996_7.6;263.1314_174.4;264.1341_13.5;273.1154_50.7;274.073_25.4;274.1198_7.8;275.0946_39.6;277.1104_25.4;279.0909_10.6;281.1418_117.3;283.1224_6.5;289.149_6.3;291.1258_65.0;292.1264_7.9;293.1068_34.9;295.1188_17.4;297.0995_15.1;305.1055_15.7;307.1581_12.1;309.1361_66.6;310.144_6.5;313.1323_13.3;317.1422_253.7;318.145_34.9;319.1196_15.5;322.1386_7.1;335.1526_999.0;336.1559_174.4 40 74 977 977_CNP0361595 0.9198524259236736 0.9253999068474444 InChI=1S/C19H22O7/c1-12-16(10-20)15(17(11-26-12)19(23)24-2)9-18(22)25-8-7-13-3-5-14(21)6-4-13/h3-6,10-12,15-16,21H,7-9H2,1-2H3 448.0;696.0;1915.0;808.0;808.0;908.0;360.0;896.0;796.0;1168.0;460.0;1168.0;1268.0;1056.0;1268.0;1168.0;1068.0;1056.0;708.0;808.0;796.0;1068.0;696.0;808.0;708.0;1168.0;1772.0;908.0;1324.0;1168.0;896.0;960.0;708.0;1224.0;960.0;1520.0;1324.0;1772.0;808.0;908.0;696.0;796.0 2 87.0442:[C]([C])OC([C])=O;91.054:[c]1[c]c([c][c][c]1)[C];149.0584:[c]1[c]c([c][c][c]1)[C][C]O[C]=O;221.0482:[C]1([C])[C]([C]=O)[C]([C]C(=O)O[C])C(=[C]O1)[C]=O;225.0795:[C]1([C])[C]([C]=O)[C]([C][C]=O)C(=[C]O1)C(=O)O[C];238.0512:[C]1([C]C(=O)O[C])[C]([C]=O)[C]O[C]=C1C(=O)O[C];239.0628:[C]1([C]C(=O)O[C])[C]([C]=O)[C]O[C]=C1C(=O)O[C];243.0673:[c]1[c]c([c][c]c1[O])[C][C]OC([C][C]C(=[C])[C]=O)=O;243.0893:[C]1([C])[C]([C]=O)[C]([C]C(=O)[O])C(=[C]O1)C(=O)O[C];245.1204:[c]1[c]c([c][c][c]1)[C][C]OC([C][C][C]([C]=O)[C][C])=O;246.1242:[c]1[c]c([c][c][c]1)[C][C]OC([C][C][C]([C]=O)[C][C])=O;247.1012:[c]1[c]c([c][c]c1[O])[C][C]OC([C][C][C]([C]=O)[C])=O;256.0619:[c]1[c]c([c][c][c]1)[C][C]OC([C][C]C(=[C])C(=O)O[C])=O;257.0817:[c]1[c]c([c][c][c]1)[C][C]OC([C][C]C(=[C])C(=O)O[C])=O;259.0488:[c]1[c]c([c][c]c1[O])[C][C]OC([C][C]C(=[C][O])[C]=O)=O;259.0996:[c]1[c]c([c][c]c1[O])[C][C]OC([C][C]([C][C]=O)[C]=[C])=O;263.1314:[c]1[c]c([c][c]c1[O])[C][C]OC([C][C][C]([C]=O)[C][C])=O;264.1341:[c]1[c]c([c][c]c1[O])[C][C]OC([C][C][C]([C]=O)[C][C])=O;273.1154:[c]1[c]c([c][c]c1[O])[C][C]OC([C][C]2[C][C]([C])O[C]=[C]2)=O;274.073:[c]1[c]c([c][c][c]1)[C][C]OC([C][C]C(=[C][O])C(=O)O[C])=O;274.1198:[c]1[c]c([c][c]c1[O])[C][C]OC([C][C]2[C][C]([C])O[C]=[C]2)=O;275.0946:[c]1[c]c([c][c]c1[O])[C][C]OC([C][C]C(=[C])C(=O)O[C])=O;277.1104:[c]1[c]c([c][c]c1[O])[C][C]OC([C][C]C(=[C])C(=O)O[C])=O;279.0909:[c]1[c]c([c][c]c1[O])[C][C]OC([C][C]C(=[C][O])C(=O)[O])=O;281.1418:[C]([C]c([c])[c])OC([C][C]1[C][C]([C])O[C]=C1C(=O)O[C])=O;283.0844:[c]1[c]c([c][c][c]1)[C][C]OC([C][C]2[C]([C]=O)[C]([C])O[C]=[C]2)=O;283.1224:[C]([C][c])OC([C][C]1[C]([C]=O)[C]([C])O[C]=C1C(=O)O[C])=O;289.149:[c]1[c]c([c][c]c1[O])[C][C]OC([C][C]([C]([C]=O)[C][C])[C]=[C])=O;291.1258:[c]1[c]c([c][c]c1[O])[C][C]OC([C][C]2[C]([C]=O)[C]O[C]=[C]2)=O;292.1264:[c]1[c]c([c][c]c1[O])[C][C]OC([C][C][C]([C]=O)[C]([C])O[C])=O;293.1068:[c]1[c]c([c][c]c1[O])[C][C]OC([C][C]C(=[C][O])C(=O)O[C])=O;295.1188:[C]([C][c][c])OC([C][C]1[C]([C]=O)[C]([C])O[C]=C1C(=O)O[C])=O;305.1055:[c]1[c]c([c][c]c1[O])[C][C]OC([C][C]([C][C]=O)[C]C(=O)O[C])=O;307.1581:[c]1[c]c([c][c]c1[O])[C][C]OC([C][C]([C][C][C])[C]C(=O)O[C])=O;309.1361:[C]([C]c([c])[c])OC([C][C]1[C]([C]=O)[C]([C])O[C]=C1C(=O)O[C])=O;310.144:[c]([c][c][C][C]OC([C][C]1[C][C]([C])O[C]=C1C(=O)O[C])=O)[c][O];317.1422:[c]1[c]c([c][c][c]1)[C][C]OC([C][C]2[C][C]([C])O[C]=C2C(=O)O[C])=O;318.145:[c]1[c]c([c][c][c]1)[C][C]OC([C][C]2[C][C]([C])O[C]=C2C(=O)O[C])=O;319.1196:[c]1[c]c([c][c]c1[O])[C][C]OC([C][C]2[C][C]O[C]=C2C(=O)O[C])=O;322.1386:[c]1[c]c([c][c]c1[O])[C][C]OC([C][C]C(=[C]O[C][C])C(=O)O[C])=O;335.1526:[c]1[c]c([c][c]c1[O])[C][C]OC([C][C]2[C][C]([C])O[C]=C2C(=O)O[C])=O;336.1559:[c]1[c]c([c][c]c1[O])[C][C]OC([C][C]([C]([C])[C]([C])[O])[C]C(=O)O[C])=O 362.136553044 CNP0106080 C19H22O7 87.0442:[C4H6O2]+H+;91.054:[C7H5+H]+H+;149.0584:[C9H7O2+H]+H+;221.0482:[C11H11O5-2H]+;225.0795:[C11H13O5]+;238.0512:[C11H12O6-2H]+;239.0628:[C11H12O6-H]+;243.0673:[C14H12O4-H]+;243.0893:[C11H13O6+H]+H+;245.1204:[C15H15O3+H]+H+;246.1242:[C15H15O3+2H]+H+;247.1012:[C14H15O4]+;256.0619:[C15H14O4-2H]+;257.0817:[C15H14O4-H]+;259.0488:[C14H11O5]+;259.0996:[C15H15O4]+;263.1314:[C15H18O4]+H+;264.1341:[C15H18O4+H]+H+;273.1154:[C16H18O4-H]+;274.073:[C15H13O5]+H+;274.1198:[C16H18O4]+;275.0946:[C15H16O5-H]+;277.1104:[C15H16O5]+H+;279.0909:[C14H13O6+H]+H+;281.1418:[C15H18O5+2H]+H+;283.0844:[C17H17O4-2H]+;283.1224:[C14H17O6+H]+H+;289.149:[C17H19O4+H]+H+;291.1258:[C16H16O5+2H]+H+;292.1264:[C16H19O5]+H+;293.1068:[C15H16O6]+H+;295.1188:[C15H18O6]+H+;305.1055:[C16H17O6]+;307.1581:[C17H20O5+2H]+H+;309.1361:[C16H19O6+H]+H+;310.144:[C16H19O6+2H]+H+;317.1422:[C18H19O5+H]+H+;318.145:[C18H19O5+2H]+H+;319.1196:[C17H18O6]+H+;322.1386:[C17H20O6+H]+H+;335.1526:[C18H21O6+H]+H+;336.1559:[C18H21O6+2H]+H+ UHFFFAOYSA HBYWSTUEWLEPMS 679.1216780293154 87.0442_7.0;91.054_9.2;149.0584_7.8;221.0482_13.8;225.0795_7.5;238.0512_25.4;239.0628_7.1;243.0673_6.8;243.0893_6.3;245.1204_126.9;246.1242_17.4;247.1012_10.0;256.0619_12.8;257.0817_23.8;259.0488_7.3;259.0996_7.6;263.1314_174.4;264.1341_13.5;273.1154_50.7;274.073_25.4;274.1198_7.8;275.0946_39.6;277.1104_25.4;279.0909_10.6;281.1418_117.3;283.0844_7.0;283.1224_6.5;289.149_6.3;291.1258_65.0;292.1264_7.9;293.1068_34.9;295.1188_17.4;305.1055_15.7;307.1581_12.1;309.1361_66.6;310.144_6.5;317.1422_253.7;318.145_34.9;319.1196_15.5;322.1386_7.1;335.1526_999.0;336.1559_174.4 42 74 977 977_CNP0106080 0.8743077315335316 0.9239166441189236 InChI=1S/C19H22O7/c1-5-19-6-12(25-16(21)9(2)7-20)13-10(3)18(23)26-15(13)14(19)11(4)17(22)24-8-19/h5,12-15,17,20,22H,1-4,6-8H2 460.0;708.0;808.0;1492.0;696.0;1244.0;820.0;720.0;820.0;796.0;1256.0;1156.0;820.0;460.0;1256.0;1068.0;1144.0;1068.0;796.0;360.0;696.0;1492.0;1156.0;1156.0;1156.0;708.0;708.0;1060.0;1320.0;1168.0;348.0;1492.0;708.0;808.0;708.0;708.0;808.0;1268.0 2 87.0442:C(=[C])([C][O])[C]=O;91.054:[C](=[C])[C]([C])[C][C]=[C];225.0795:C(=[C])([C][O])C(=O)O[C]([C])[C]1C(=[C])C(=O)O[C]1;243.0673:[C](=[C])[C]1[C][C]([C]2C(=[C])C(=O)O[C]2[C]1)OC([C]=[C])=O;243.0893:[C](=[C])C12[C][C][C]3C(=[C])C(=O)O[C]3[C]2C(=[C])[C]O[C]1;245.1204:[C](=[C])C12[C][C][C]3C(=[C])C(=O)O[C]3[C]2C(=[C])[C]O[C]1;246.1242:[C](=[C])C12[C][C][C]3C(=[C])C(=O)O[C]3[C]2C(=[C])[C]O[C]1;247.1012:[C](=[C])C1([C])[C]O[C](C(=[C])[C]1[C]2[C]C(=[C])C(=O)O2)[O];256.0619:[C](=[C])[C]1[C][C]([C]2C(=[C])C(=O)O[C]2[C]1)OC(C(=[C])[C])=O;257.0817:[C](=[C])[C]1[C][C]([C]2C(=[C])C(=O)O[C]2[C]1)OC(C(=[C])[C])=O;259.0996:[C](=[C])C12[C][C]([C]3C(=[C])C(=O)O[C]3[C]2C(=[C])[C]O[C]1)[O];263.1314:[C](=[C])C12[C][C][C]3C(=[C])C(=O)O[C]3[C]2C(=[C])[C]([O])O[C]1;264.1341:[C](=[C])C12[C][C]([C][C][C]2C(=[C])[C]([O])O[C]1)OC([C]=[C])=O;273.1154:[C](=[C])C1([C][C]([C]2C(=[C])C(=O)O[C]2[C]1)OC(C(=[C])[C])=O)[C];274.073:C(=[C])([C][O])C(=O)O[C]1[C][C][C]([C]=[C])[C]2[C]1C(=[C])C(=O)O2;274.1198:[C](=[C])C12[C][C]([C][C][C]2C(=[C])[C]([O])O[C]1)OC(C(=[C])[C])=O;275.0946:[C](=[C])[C]1[C][C]([C]2C(=[C])C(=O)O[C]2[C]1)OC(C(=[C])[C][O])=O;277.1104:[C](=[C])C12[C][C]([C]3C(=[C])C(=O)O[C]3[C]2C(=[C])[C]([O])O[C]1)[O];279.0909:C1(=[C])[C]2[C]([C][C]3[C]O[C](C(=[C])[C]3[C]2OC1=O)[O])O[C]=O;281.1418:[C](=[C])C([C][C]([C])OC(C(=[C])[C][O])=O)([C]O[C]([C]=[C])[O])[C];283.0844:[C](=[C])[C]1[C][C]([C]2C(=[C])C(=O)O[C]2[C]1[C]=[C])OC(C(=[C])[C])=O;283.1224:C(=[C])([C][O])C(=O)O[C]1[C][C]2[C]O[C](C(=[C])[C]2[C]([C]1)[O])[O];289.149:[C](=[C])C12[C][C]([C]([C]=[C])[C][C]2C(=[C])[C]([O])O[C]1)OC([C]=[C])=O;291.1258:[C](=[C])C1([C][C]([C]2C(=[C])C(=O)O[C]2[C]1)OC(C(=[C])[C][O])=O)[C];292.1264:[C](=[C])C12[C][C]([C][C][C]2C(=[C])[C]([O])O[C]1)OC(C(=[C])[C][O])=O;293.1068:C1(=[C])[C]2[C]([C]C3([C])[C]O[C](C(=[C])[C]3[C]2OC1=O)[O])O[C]=O;295.1188:C(=[C])([C][O])C(=O)O[C]1[C]C2([C])[C]O[C](C(=[C])[C]2[C]([C]1)[O])[O];297.0995:[C](=[C])C1([C][C]([C]2C(=[C])C(=O)O[C]2[C]1[C]=[C])OC(C(=[C])[C])=O)[C];305.1055:[C](=[C])C12[C][C]([C]3C(=[C])C(=O)O[C]3[C]2C(=[C])[C]([O])O[C]1)O[C]=O;307.1581:[C](=[C])C([C][C]([C][C]=[C])OC(C(=[C])[C][O])=O)([C]O[C]([C]=[C])[O])[C];309.1361:[C](=[C])C12[C][C]([C][C]([C]2C(=[C])[C]([O])O[C]1)[O])OC(C(=[C])[C][O])=O;310.144:[C](=[C])C12[C][C]([C][C]([C]2C(=[C])[C]([O])O[C]1)[O])OC(C(=[C])[C][O])=O;317.1422:[C](=[C])C1([C][C]([C]2C(=[C])C(=O)O[C]2[C]1[C]=[C])OC(C(=[C])[C][O])=O)[C];318.145:[C](=[C])C12[C][C]([C]([C]=[C])[C][C]2C(=[C])[C]([O])O[C]1)OC(C(=[C])[C][O])=O;319.1196:C(=[C])([C])C(=O)O[C]1[C][C]2[C]O[C](C(=[C])[C]2[C]3[C]1C(=[C])C(=O)O3)[O];322.1386:C(=[C])([C][O])C(=O)O[C]1[C][C]([C])[C](C(=[C])[C][O])[C]2[C]1C(=[C])C(=O)O2;335.1526:[C](=[C])C12[C][C]([C]([C]=[C])[C]([C]2C(=[C])[C]([O])O[C]1)[O])OC(C(=[C])[C][O])=O;336.1559:[C](=[C])C12[C][C]([C]([C]=[C])[C]([C]2C(=[C])[C]([O])O[C]1)[O])OC(C(=[C])[C][O])=O 362.136553044 CNP0420454 C19H22O7 87.0442:[C4H5O2+H]+H+;91.054:[C7H8-H]+;225.0795:[C11H12O5]+H+;243.0673:[C14H13O4-2H]+;243.0893:[C15H16O3-H]+;245.1204:[C15H16O3]+H+;246.1242:[C15H16O3+H]+H+;247.1012:[C14H16O4-H]+;256.0619:[C15H14O4-2H]+;257.0817:[C15H14O4-H]+;259.0996:[C15H16O4-H]+;263.1314:[C15H17O4+H]+H+;264.1341:[C15H17O4+2H]+H+;273.1154:[C16H16O4]+H+;274.073:[C15H15O5-H]+;274.1198:[C16H18O4]+;275.0946:[C15H16O5-H]+;277.1104:[C15H17O5]+;279.0909:[C14H14O6]+H+;281.1418:[C15H19O5+H]+H+;283.0844:[C17H16O4-H]+;283.1224:[C14H17O6+H]+H+;289.149:[C17H19O4+H]+H+;291.1258:[C16H18O5]+H+;292.1264:[C16H20O5]+;293.1068:[C15H15O6+H]+H+;295.1188:[C15H18O6]+H+;297.0995:[C18H18O4-H]+;305.1055:[C16H17O6]+;307.1581:[C17H21O5+H]+H+;309.1361:[C16H20O6]+H+;310.144:[C16H20O6+H]+H+;317.1422:[C18H20O5]+H+;318.145:[C18H22O5]+;319.1196:[C17H17O6+H]+H+;322.1386:[C17H19O6+2H]+H+;335.1526:[C18H22O6]+H+;336.1559:[C18H22O6+H]+H+ UHFFFAOYSA JSSBSFKGXTYXEP 678.0331584977076 87.0442_7.0;91.054_9.2;225.0795_7.5;243.0673_6.8;243.0893_6.3;245.1204_126.9;246.1242_17.4;247.1012_10.0;256.0619_12.8;257.0817_23.8;259.0996_7.6;263.1314_174.4;264.1341_13.5;273.1154_50.7;274.073_25.4;274.1198_7.8;275.0946_39.6;277.1104_25.4;279.0909_10.6;281.1418_117.3;283.0844_7.0;283.1224_6.5;289.149_6.3;291.1258_65.0;292.1264_7.9;293.1068_34.9;295.1188_17.4;297.0995_15.1;305.1055_15.7;307.1581_12.1;309.1361_66.6;310.144_6.5;317.1422_253.7;318.145_34.9;319.1196_15.5;322.1386_7.1;335.1526_999.0;336.1559_174.4 38 74 977 977_CNP0420454 0.9071131976578296 0.923007158646594 InChI=1S/C19H22O7/c1-10(6-12(20)7-11(2)18(22)23)4-5-13-16(25-3)8-14-15(17(13)21)9-26-19(14)24/h4,7-8,12,20-21H,5-6,9H2,1-3H3,(H,22,23) 448.0;708.0;808.0;908.0;808.0;1420.0;1320.0;348.0;908.0;808.0;708.0;1168.0;1268.0;972.0;1056.0;1060.0;1072.0;960.0;348.0;1224.0;1324.0;808.0;1056.0;612.0;1156.0;712.0;1672.0;1572.0;808.0;1324.0;1584.0;1584.0;1584.0;348.0;448.0;1056.0;1256.0 2 87.0442:C([C])(=[C])C(=O)[O];149.0584:C([C])(=[C])[C][C][C]=C([C])C(=O)[O];243.0673:[C]([C]=C([C])[C][C][O])c1[c][c]c2c([C]OC2=O)c1[O];245.1204:[C]([C]=C([C])[C][C]([C])[O])c1c([c][c]c([C])c1[O])O[C];246.1242:[C]([C]=C([C])[C][C]([C])[O])c1c([c][c]c([C])c1[O])O[C];247.1012:[C]([C]=C([C])[C])c1c([c]c2c([C]OC2=O)c1[O])O[C];256.0619:[C]([C]=C([C])[C][C])c1c([c]c2c([C]OC2=O)c1[O])O[C];257.0817:[C]([C]=C([C])[C][C])c1c([c]c2c([C]OC2=O)c1[O])O[C];259.0996:[C]([C]=C([C])[C][C])c1c([c]c2c([C]OC2=O)c1[O])O[C];263.1314:[C]([C]=C([C])[C][C][O])c1c([c]c(c([C])c1[O])[C]=O)O[C];264.1341:[C]([C]=C([C])[C][C][O])c1c([c]c(c([C])c1[O])[C]=O)O[C];273.1154:[C]([C]=C([C])[C][C][C])c1c([c]c2c([C]OC2=O)c1[O])O[C];273.1525:[C]([C]=C([C])[C][C]([C]=[C][C])[O])c1c([c][c]c([C])c1[O])O[C];274.073:[C]([C]=[C][C][C]([C])[O])c1c([c]c2c([C]OC2=O)c1[O])O[C];274.1198:[C]([C]=C([C])[C][C][C])c1c([c]c2c([C]OC2=O)c1[O])O[C];275.0946:[C]([C]=[C][C][C]([C])[O])c1c([c]c2c([C]OC2=O)c1[O])O[C];277.1104:[C]([C]=C([C])[C][C][O])c1c([c]c2c([C]OC2=O)c1[O])O[C];281.1418:[C]([C]=C([C])[C][C]([C]=C([C])C(=O)[O])[O])c(c([c])O[C])[c][O];282.1473:[C]([C]=C([C])[C][C]([C]=C([C])C(=O)[O])[O])c(c([c])O[C])[c][O];283.0844:[C]([C]=C([C])[C][C]([C]=[C][C])[O])c1[c][c]c2c([C]OC2=O)c1[O];289.149:[C]([C]=C([C])[C][C]([C]=[C][C])[O])c1c([c][c]c([C][O])c1[O])O[C];291.1258:[C]([C]=C([C])[C][C]([C])[O])c1c([c]c2c([C]OC2=O)c1[O])O[C];291.1659:[C]([C]=C([C])[C][C]([C]=[C][C])[O])c1c([c][c]c([C][O])c1[O])O[C];292.1264:[C]([C]=C([C])[C][C]([C])[O])c1c([c]c2c([C]OC2=O)c1[O])O[C];293.1068:[C]([C]=[C][C][C]([C]=C([C])C(=O)[O])[O])[c]c(c1[C]OC([c]1)=O)[O];295.1188:[C]([C]=C([C])[C][C]([C]=C([C])C(=O)[O])[O])[c]c([c][C]O[C]=O)[O];297.0995:[C]([C]=C([C])[C][C][C]=[C][C])c1c([c]c2c([C]OC2=O)c1[O])O[C];305.1055:[C]([C]=C([C])[C][C]([C]=C([C])C(=O)[O])[O])[c]c(c1[C]OC([c]1)=O)[O];307.1581:[C]([C]=C([C])[C][C]([C]=C([C])C(=O)[O])[O])c(c([c])O[C])c([c][C])[O];309.1361:[C]([C]=C([C])[C][C]([C]=C([C])C(=O)[O])[O])c([c]O[C])c([c][C][O])[O];310.144:[C]([C]=C([C])[C][C]([C]=C([C])C(=O)[O])[O])c([c]O[C])c([c][C][O])[O];317.1422:[C]([C]=C([C])[C][C]([C]=[C][C])[O])c1c([c]c2c([C]OC2=O)c1[O])O[C];318.145:[C]([C]=C([C])[C][C]([C]=[C][C])[O])c1c([c]c2c([C]OC2=O)c1[O])O[C];319.1196:[C]([C]=[C][C][C]([C]=C([C])C(=O)[O])[O])c1c([c][c]c([C][O])c1[O])O[C];322.1386:[C]([C]=[C][C][C]([C]=C([C])C(=O)[O])[O])c1c([c][c]c([C][O])c1[O])O[C];335.1526:[C]([C]=C([C])[C][C]([C]=C([C])C(=O)[O])[O])c1c([c][c]c([C][O])c1[O])O[C];336.1559:[C]([C]=C([C])[C][C]([C]=C([C])C(=O)[O])[O])c1c([c][c]c([C][O])c1[O])O[C] 362.136553044 CNP0072077 C19H22O7 87.0442:[C4H5O2+H]+H+;149.0584:[C9H11O2-2H]+;243.0673:[C14H12O4-H]+;245.1204:[C15H18O3-H]+;246.1242:[C15H18O3]+;247.1012:[C14H15O4]+;256.0619:[C15H14O4-2H]+;257.0817:[C15H14O4-H]+;259.0996:[C15H14O4]+H+;263.1314:[C15H17O4+H]+H+;264.1341:[C15H17O4+2H]+H+;273.1154:[C16H16O4]+H+;273.1525:[C17H21O3]+;274.073:[C15H15O5-H]+;274.1198:[C16H16O4+H]+H+;275.0946:[C15H15O5]+;277.1104:[C15H17O5]+;281.1418:[C15H20O5]+H+;282.1473:[C15H20O5+H]+H+;283.0844:[C17H16O4-H]+;289.149:[C17H21O4]+;291.1258:[C16H18O5]+H+;291.1659:[C17H21O4+H]+H+;292.1264:[C16H18O5+H]+H+;293.1068:[C15H15O6+H]+H+;295.1188:[C15H18O6]+H+;297.0995:[C18H18O4-H]+;305.1055:[C16H18O6-H]+;307.1581:[C17H22O5]+H+;309.1361:[C16H21O6]+;310.144:[C16H21O6]+H+;317.1422:[C18H20O5]+H+;318.145:[C18H20O5+H]+H+;319.1196:[C17H19O6]+;322.1386:[C17H19O6+2H]+H+;335.1526:[C18H22O6]+H+;336.1559:[C18H22O6+H]+H+ UHFFFAOYSA FUNURVVEMQFKSS 677.3657159190543 87.0442_7.0;149.0584_7.8;243.0673_6.8;245.1204_126.9;246.1242_17.4;247.1012_10.0;256.0619_12.8;257.0817_23.8;259.0996_7.6;263.1314_174.4;264.1341_13.5;273.1154_50.7;273.1525_17.4;274.073_25.4;274.1198_7.8;275.0946_39.6;277.1104_25.4;281.1418_117.3;282.1473_17.4;283.0844_7.0;289.149_6.3;291.1258_65.0;291.1659_12.4;292.1264_7.9;293.1068_34.9;295.1188_17.4;297.0995_15.1;305.1055_15.7;307.1581_12.1;309.1361_66.6;310.144_6.5;317.1422_253.7;318.145_34.9;319.1196_15.5;322.1386_7.1;335.1526_999.0;336.1559_174.4 37 74 977 977_CNP0072077 0.8563619596459874 0.922051901192308 InChI=1S/C19H22O7/c1-8-4-12(22)16-11(7-21)5-13(25-18(23)9(2)6-20)15-10(3)19(24)26-17(15)14(8)16/h4,10,13-15,17,20-21H,2,5-7H2,1,3H3 460.0;696.0;796.0;796.0;796.0;820.0;720.0;820.0;708.0;1256.0;820.0;460.0;1256.0;1068.0;696.0;1168.0;696.0;360.0;1044.0;1144.0;1508.0;1156.0;708.0;1404.0;808.0;796.0;696.0;1404.0;348.0;1404.0;1492.0;1604.0;1772.0;808.0;708.0;896.0;960.0 2 87.0442:C(=[C])([C][O])[C]=O;149.0584:C1([C])=[C]C(C(=C([C])[C][O])[C]1)=O;225.0795:C(=[C])([C][O])C(=O)O[C]([C])[C]1[C]([C])C(=O)O[C]1;243.0893:C1([C])=[C]C(C2=C([C][C][C]3[C]([C])C(=O)O[C]3[C]12)[C])=O;245.1204:C1([C])=[C]C(C2=C([C][C][C]3[C]([C])C(=O)O[C]3[C]12)[C])=O;246.1242:C1([C])=[C]C(C2=C([C][C][C]3[C]([C])C(=O)O[C]3[C]12)[C])=O;247.1012:[C]1=[C]C(C2=C([C][C][C]3[C]([C])C(=O)O[C]3[C]12)[C][O])=O;257.0817:C1([C])=[C]C(C2=C([C][C]([C][C][C]12)OC([C]=[C])=O)[C][O])=O;259.0996:C1([C])=[C]C(C2=C([C][C]([C]3[C]([C])C(=O)O[C]3[C]12)[O])[C])=O;263.1314:C1([C])=[C]C(C2=C([C][C][C]3[C]([C])C(=O)O[C]3[C]12)[C][O])=O;264.1341:C1([C])=[C]C(C2=C([C][C]([C]([C][C])[C][C]12)O[C]=O)[C][O])=O;273.1154:C1([C])=[C]C(C2=C([C][C]([C][C][C]12)OC(C(=[C])[C])=O)[C][O])=O;274.073:C1([C])=[C]C(C2=[C][C][C]([C]3[C]([C])C(=O)O[C]3[C]12)O[C]=O)=O;274.1198:C1([C])=[C]C(C2=C([C][C]([C][C][C]12)OC(C(=[C])[C])=O)[C][O])=O;275.0946:C1([C])=[C]C(C2=[C][C][C]([C]3[C]([C])C(=O)O[C]3[C]12)O[C]=O)=O;277.1104:C1([C])=[C]C(C2=C([C][C]([C]3[C]([C])C(=O)O[C]3[C]12)[O])[C][O])=O;279.0909:C(=[C])([C][O])C(=O)O[C]1[C]C([C][O])=[C][C][C]2[C]1[C]C(=O)O2;281.1418:C([C])(=[C])[C][C]1[C]([C]([C])C(=O)O1)[C]([C])OC(C(=[C])[C][O])=O;283.1224:[C]([C][O])C(=O)O[C]1[C]C([C][O])=[C][C][C]2[C]1[C]([C])C(=O)O2;289.149:C1([C])=[C]C(C2=C([C][C]([C]([C][C])[C][C]12)OC([C]=[C])=O)[C][O])=O;291.1258:C1([C])=[C]C(C2=C([C][C]([C][C][C]12)OC(C(=[C])[C][O])=O)[C][O])=O;291.1659:C([C])(=[C])[C]1[C]=C([C][C]([C]([C][C])[C]1)OC(C(=[C])[C][O])=O)[C][O];292.1264:C1([C])=[C]C(C2=C([C][C]([C][C][C]12)OC(C(=[C])[C][O])=O)[C][O])=O;293.1068:C(=[C])([C][O])C(=O)O[C]1[C]C([C][O])=[C][C][C]2[C]1[C]([C])C(=O)O2;295.1188:C(=[C])([C][O])C(=O)O[C]1[C]C([C][O])=[C][C][C]2[C]1[C]([C])C(=O)O2;297.0995:C(=[C])([C][O])C(=O)O[C]([C]C([C][O])=[C][C]=O)[C][C]([C])C(=O)[O];305.1055:C1([C])=[C]C(C2=C([C][C]([C]3[C]([C])C(=O)O[C]3[C]12)O[C]=O)[C][O])=O;307.1581:C([C])(=[C])[C]1[C]=C([C][C]([C]([C][C])[C]1[O])OC(C(=[C])[C][O])=O)[C][O];309.1361:C([C])(=[C][C]=O)[C][C]([C][C]([C])OC(C(=[C])[C][O])=O)OC([C][C])=O;309.1729:C([C])(=[C])[C]1[C]=C([C][C]([C]([C][C])[C]1[O])OC(C(=[C])[C][O])=O)[C][O];310.144:[C]([C])[C]1[C]=C([C][C]([C]2[C]([C])C(=O)O[C]12)OC([C][C][O])=O)[C][O];317.1422:C1([C])=[C]C(C2=C([C][C]([C]([C][C])[C][C]12)OC(C(=[C])[C][O])=O)[C][O])=O;318.145:C1([C])=[C]C(C2=C([C][C]([C]([C][C])[C][C]12)OC(C(=[C])[C][O])=O)[C][O])=O;319.1196:C1([C])=[C]C(C2=C([C][C]([C]3[C]C(=O)O[C]3[C]12)OC([C]=[C])=O)[C][O])=O;322.1386:[C]([C])[C]1[C]=C([C][C]([C]2[C]([C])C(=O)O[C]12)OC(C(=[C])[C][O])=O)[C][O];335.1526:C([C])(=[C])[C]1[C]=C([C][C]([C]2[C]([C])C(=O)O[C]12)OC(C(=[C])[C][O])=O)[C][O];336.1559:C([C])(=[C])[C]1[C]=C([C][C]([C]2[C]([C])C(=O)O[C]12)OC(C(=[C])[C][O])=O)[C][O] 362.136553044 CNP0178591 C19H22O7 87.0442:[C4H5O2+H]+H+;149.0584:[C9H10O2-H]+;225.0795:[C11H14O5-H]+;243.0893:[C15H16O3-H]+;245.1204:[C15H16O3]+H+;246.1242:[C15H16O3+H]+H+;247.1012:[C14H14O4]+H+;257.0817:[C15H15O4-2H]+;259.0996:[C15H16O4-H]+;263.1314:[C15H17O4+H]+H+;264.1341:[C15H17O4+2H]+H+;273.1154:[C16H16O4]+H+;274.073:[C15H14O5]+;274.1198:[C16H16O4+H]+H+;275.0946:[C15H14O5]+H+;277.1104:[C15H17O5]+;279.0909:[C14H15O6]+;281.1418:[C15H19O5+H]+H+;283.1224:[C14H16O6+2H]+H+;289.149:[C17H19O4+H]+H+;291.1258:[C16H18O5]+H+;291.1659:[C17H22O4]+H+;292.1264:[C16H18O5+H]+H+;293.1068:[C15H18O6-H]+;295.1188:[C15H18O6]+H+;297.0995:[C14H16O7]+H+;305.1055:[C16H17O6]+;307.1581:[C17H22O5]+H+;309.1361:[C16H19O6+H]+H+;309.1729:[C17H22O5+2H]+H+;310.144:[C16H19O6+2H]+H+;317.1422:[C18H22O5-H]+;318.145:[C18H22O5]+;319.1196:[C17H16O6+2H]+H+;322.1386:[C17H21O6]+H+;335.1526:[C18H22O6]+H+;336.1559:[C18H22O6+H]+H+ UHFFFAOYSA GLQNTTAAZHQYAS 676.6646827327482 87.0442_7.0;149.0584_7.8;225.0795_7.5;243.0893_6.3;245.1204_126.9;246.1242_17.4;247.1012_10.0;257.0817_23.8;259.0996_7.6;263.1314_174.4;264.1341_13.5;273.1154_50.7;274.073_25.4;274.1198_7.8;275.0946_39.6;277.1104_25.4;279.0909_10.6;281.1418_117.3;283.1224_6.5;289.149_6.3;291.1258_65.0;291.1659_12.4;292.1264_7.9;293.1068_34.9;295.1188_17.4;297.0995_15.1;305.1055_15.7;307.1581_12.1;309.1361_66.6;309.1729_17.4;310.144_6.5;317.1422_253.7;318.145_34.9;319.1196_15.5;322.1386_7.1;335.1526_999.0;336.1559_174.4 37 74 977 977_CNP0178591 0.9299195525728865 0.9189503899707808 InChI=1S/C19H22O7/c1-9-8-19-11-5-7-13(21)24-10(2)4-6-12(20)14(17(23)26-19)16(19)25-18(9,3)15(11)22/h5,7,9-11,15,22H,4,6,8H2,1-3H3 696.0;696.0;796.0;1244.0;1044.0;1492.0;1404.0;1404.0;1156.0;1504.0;1404.0;1056.0;1256.0;1156.0;1168.0;1056.0;1404.0;1504.0;1056.0;1144.0;1068.0;796.0;696.0;708.0;1404.0;1404.0;1404.0;1432.0;696.0;1404.0;708.0;1056.0;1156.0;1592.0;708.0;1072.0;708.0;1604.0;808.0;808.0;708.0;708.0;796.0 2 87.0442:[C]([C])([C])O[C]=O;219.016:[C]1[C]C23[C][C](C1([C])OC3=C([C]=O)C(=O)O2)[O];221.0482:[C]1[C]C23[C][C](C1([C])OC3=C([C]=O)C(=O)O2)[O];225.0795:[C]1([C])[C][C]2C(=C([C]=O)C(=O)O2)OC1([C])[C][O];238.0512:[C]([C][C]([C])O[C]=O)C(C1=C([C]([C])OC1=O)[O])=O;239.0628:[C]([C][C]([C])O[C]=O)C(C1=C([C]([C])OC1=O)[O])=O;243.0673:[C]=[C][C]1[C]C2([C])[C]([C])[C]C13C(=C([C]=O)C(=O)O3)O2;245.1204:[C]([C])C([C]=C1[C]2[C][C]([C])C([C])([C]([C]2[C]=[C])[O])O1)=O;246.1242:[C]([C])C([C]=C1[C]2[C][C]([C])C([C])([C]([C]2[C]=[C])[O])O1)=O;247.1012:[C]([C])C(C1=C2C3([C][C]([C])C([C])([C][C]3)O2)OC1=O)=O;256.0619:[C]=[C][C]1[C]C2([C])[C]([C])[C]C13C(=C(C([C])=O)C(=O)O3)O2;257.0817:[C]=[C][C]1[C]C2([C])[C]([C])[C]C13C(=C(C([C])=O)C(=O)O3)O2;259.0488:[C](=[C][C]1[C]C2([C])[C]([C])[C]C13C(=[C]C(=O)O3)O2)C(=O)[O];259.0996:[C]=[C][C]1[C]C2([C])[C]([C])[C]C13C(=C(C([C])=O)C(=O)O3)O2;263.1314:[C]([C])C([C]=C1C2([C][C]([C])C([C])([C]([C]2[C]=[C])[O])O1)[O])=O;264.1341:[C]([C])C([C]=C1C2([C][C]([C])C([C])([C]([C]2[C]=[C])[O])O1)[O])=O;273.1154:[C]([C])C(C1=C2C3([C][C]([C])C([C])([C][C]3[C]=[C])O2)OC1=O)=O;274.073:[C]([C])C(C1=C2C3([C][C]C([C])([C]([C]3[C]=[C])[O])O2)OC1=O)=O;274.1198:[C]([C][C][C])C(C1=C2C3([C][C]([C])C([C])([C][C]3)O2)OC1=O)=O;275.0946:[C]=[C][C]1[C](C2([C])[C]([C])[C]C13C(=C(C([C])=O)C(=O)O3)O2)[O];277.1104:[C]=[C][C]1[C](C2([C])[C]([C])[C]C13C(=C(C([C])=O)C(=O)O3)O2)[O];279.0909:[C](=[C][C]1[C](C2([C])[C]([C])[C]C13C(=[C]C(=O)O3)O2)[O])C(=O)[O];281.1418:[C](=[C][C]1[C]([C]([C])[C]([C])[C][C]1O[C]=O)[O])C(=O)O[C]([C])[C];282.1473:[C]([C][C]([C])OC([C]=[C][C][C](C([C])([C]([C])[C])[O])[O])=O)[C]=O;283.1224:[C](=[C][C]1[C](C([C])([C]([C])[C][C]1O[C]=O)[O])[O])C(=O)O[C][C];289.149:[C]([C][C][C])C(C1=C2C3([C][C]([C])C([C])([C][C]3[C])O2)OC1=O)=O;291.1258:[C]([C])C(C1=C2C3([C][C]([C])C([C])([C]([C]3[C]=[C])[O])O2)OC1=O)=O;291.1659:[C][C][C]([C])OC([C]=[C][C]1[C](C2([C])[C]([C])[C][C]1C(=[C])O2)[O])=O;292.1264:[C]([C][C][C])C(C1=C2C3([C][C]([C])C([C])([C]([C]3)[O])O2)OC1=O)=O;293.1068:[C]([C][C]([C])[O])C(C1=C2C3([C][C]C([C])([C]([C]3)[O])O2)OC1=O)=O;295.1188:[C]([C][C]([C])[O])C(C1=C2C3([C][C]C([C])([C]([C]3)[O])O2)OC1=O)=O;297.0995:[C]([C][C]([C])O[C]=O)C(C1=C2[C]([C][C]([C]([C])O2)[O])OC1=O)=O;305.1055:[C](=[C][C]1[C](C2([C])[C]([C])[C]C13C(=C(C([C])=O)C(=O)O3)O2)[O])[C]=O;307.1581:[C]([C][C][C])C(C1=C2C3([C][C]([C])C([C])([C]([C]3[C])[O])O2)OC1=O)=O;309.1361:[C]([C][C]([C])[O])C(C1=C2C3([C][C]([C])C([C])([C]([C]3)[O])O2)OC1=O)=O;309.1729:[C][C][C]([C])OC([C]=[C][C]1[C](C2([C])[C]([C])[C]C1(C(=[C])O2)[O])[O])=O;310.144:[C]([C][C]([C])[O])C(C1=C2C3([C][C]([C])C([C])([C]([C]3)[O])O2)OC1=O)=O;317.1422:[C]([C][C][C])C(C1=C2C3([C][C]([C])C([C])([C]([C]3[C]=[C])[O])O2)OC1=O)=O;318.145:[C]([C][C][C])C(C1=C2C3([C][C]([C])C([C])([C]([C]3[C]=[C])[O])O2)OC1=O)=O;319.1196:[C]([C])C(C1=C2C3([C][C]([C])C([C])([C]([C]3[C]=[C][C]=O)[O])O2)OC1=O)=O;322.1386:[C](=[C][C]1[C](C2([C])[C]([C])[C]C13C(=[C]C(=O)O3)O2)[O])C(=O)O[C]([C])[C];335.1526:[C][C][C]([C])OC([C]=[C][C]1[C](C2([C])[C]([C])[C]C13C(=[C]C(=O)O3)O2)[O])=O;336.1559:[C][C][C]([C])OC([C]=[C][C]1[C](C2([C])[C]([C])[C]C13C(=[C]C(=O)O3)O2)[O])=O 362.136553044 CNP0072826 C19H22O7 87.0442:[C4H6O2]+H+;219.016:[C11H9O5-2H]+;221.0482:[C11H9O5]+;225.0795:[C11H11O5+H]+H+;238.0512:[C11H10O6]+;239.0628:[C11H10O6]+H+;243.0673:[C14H12O4-H]+;245.1204:[C15H18O3-H]+;246.1242:[C15H18O3]+;247.1012:[C14H14O4]+H+;256.0619:[C15H14O4-2H]+;257.0817:[C15H14O4-H]+;259.0488:[C14H12O5-H]+;259.0996:[C15H14O4]+H+;263.1314:[C15H18O4]+H+;264.1341:[C15H18O4+H]+H+;273.1154:[C16H16O4]+H+;274.073:[C15H15O5-H]+;274.1198:[C16H18O4]+;275.0946:[C15H16O5-H]+;277.1104:[C15H16O5]+H+;279.0909:[C14H14O6]+H+;281.1418:[C15H20O5]+H+;282.1473:[C15H22O5]+;283.1224:[C14H18O6]+H+;289.149:[C17H19O4+H]+H+;291.1258:[C16H18O5]+H+;291.1659:[C17H22O4]+H+;292.1264:[C16H20O5]+;293.1068:[C15H17O6]+;295.1188:[C15H17O6+H]+H+;297.0995:[C14H14O7+2H]+H+;305.1055:[C16H16O6]+H+;307.1581:[C17H21O5+H]+H+;309.1361:[C16H20O6]+H+;309.1729:[C17H22O5+2H]+H+;310.144:[C16H20O6+H]+H+;317.1422:[C18H22O5-H]+;318.145:[C18H22O5]+;319.1196:[C17H18O6]+H+;322.1386:[C17H20O6+H]+H+;335.1526:[C18H22O6]+H+;336.1559:[C18H22O6+H]+H+ UHFFFAOYSA AYFGLFCHCAUWKV 674.388581892879 87.0442_7.0;219.016_6.8;221.0482_13.8;225.0795_7.5;238.0512_25.4;239.0628_7.1;243.0673_6.8;245.1204_126.9;246.1242_17.4;247.1012_10.0;256.0619_12.8;257.0817_23.8;259.0488_7.3;259.0996_7.6;263.1314_174.4;264.1341_13.5;273.1154_50.7;274.073_25.4;274.1198_7.8;275.0946_39.6;277.1104_25.4;279.0909_10.6;281.1418_117.3;282.1473_17.4;283.1224_6.5;289.149_6.3;291.1258_65.0;291.1659_12.4;292.1264_7.9;293.1068_34.9;295.1188_17.4;297.0995_15.1;305.1055_15.7;307.1581_12.1;309.1361_66.6;309.1729_17.4;310.144_6.5;317.1422_253.7;318.145_34.9;319.1196_15.5;322.1386_7.1;335.1526_999.0;336.1559_174.4 43 74 977 977_CNP0072826 0.9272452757877178 0.9173848426421984 InChI=1S/C19H22O7/c1-6-18(5)13-11(24-15(20)8(2)3)10-9(4)16(21)25-12(10)14(18)26-17(22)19(13)7-23-19/h6,10-14,17,22H,1-2,4,7H2,3,5H3 460.0;708.0;808.0;1156.0;1256.0;1044.0;1156.0;1056.0;1492.0;1392.0;1056.0;1256.0;820.0;920.0;1280.0;808.0;920.0;708.0;820.0;360.0;708.0;1144.0;1392.0;1156.0;708.0;708.0;360.0;460.0;896.0;808.0;1144.0;708.0;808.0;708.0;708.0;796.0;796.0 2 87.0442:C(=[C])([C])C(=O)[O];149.0584:[C](=[C])C1([C])[C]C2([C]O2)[C]O[C]1;221.0482:C1(=[C])[C]2[C][C]C3([C]O3)[C]([O])O[C][C]2OC1=O;225.0795:[C](=[C])C1([C])[C]([C]O[C]=O)C2([C]O2)[C]([O])O[C]1;238.0512:C1(=[C])[C]2[C]([C]C3([C]O3)[C]([O])O[C][C]2OC1=O)[O];239.0628:C1(=[C])[C]2[C]([C]C3([C]O3)[C]([O])O[C][C]2OC1=O)[O];245.1204:[C](=[C])[C]([C])[C]([C]([C][C]=[C])OC(C(=[C])[C])=O)[C]1[C]O1;246.1242:[C](=[C])[C]([C])[C]([C]([C][C]=[C])OC(C(=[C])[C])=O)[C]1[C]O1;247.1012:C(=[C])([C])C(=O)O[C]1[C]2C(=[C])C(=O)O[C]2[C][C]([C])[C]1;257.0817:[C](=[C])C1([C])[C][C]([C]2C(=[C])C(=O)O[C]2[C]1)OC([C]=[C])=O;259.0996:[C](=[C])C1([C])[C]2[C][C]3C(=[C])C(=O)O[C]3[C]1O[C]C42[C]O4;263.1314:[C](=[C])C1([C])[C]2[C][C]3C(=[C])C(=O)O[C]3[C]1O[C]C42[C]O4;264.1341:[C](=[C])C1([C])[C]2[C][C](C(=[C])[C]=O)[C][C]1O[C](C32[C]O3)[O];273.1154:[C](=[C])C1([C])[C][C]([C]2C(=[C])C(=O)O[C]2[C]1)OC(C(=[C])[C])=O;274.073:[C](=[C])C1([C])[C]2[C]([C]3C(=[C])C(=O)O[C]3[C]1O[C]C42[C]O4)[O];274.1198:[C](=[C])C1([C])[C][C]([C]2C(=[C])C(=O)O[C]2[C]1)OC(C(=[C])[C])=O;275.0946:[C](=[C])C1([C])[C]2[C]([C]3C(=[C])C(=O)O[C]3[C]1O[C]C42[C]O4)[O];277.1104:[C](=[C])C1([C])[C]2[C][C]3C(=[C])C(=O)O[C]3[C]1O[C](C42[C]O4)[O];279.0909:[C](=[C])[C]1[C]2[C]([C]3C(=[C])C(=O)O[C]3[C]1O[C](C42[C]O4)[O])[O];281.1418:[C](=[C])C1([C])[C]([C]([C])OC(C(=[C])[C])=O)C2([C]O2)[C]([O])O[C]1;283.0844:C(=[C])([C])C(=O)O[C]1[C][C]([C]O[C](C2([C]O2)[C]1)[O])O[C]=O;283.1224:C(=[C])([C])C(=O)O[C]1[C][C]([C]2[C]([C])[C]1C3([C]O3)[C]([O])O2)[O];291.1258:[C](=[C])C1([C])[C][C]([C]2C(=[C])C(=O)O[C]2[C]1[O])OC(C(=[C])[C])=O;292.1264:[C](=[C])C1([C])[C]2[C]([C][C][C]1O[C](C32[C]O3)[O])OC(C(=[C])[C])=O;293.1068:[C](=[C])C1([C])[C]2[C]([C]3C(=[C])C(=O)O[C]3[C]1O[C](C42[C]O4)[O])[O];295.1188:[C](=[C])C1([C])[C]2[C]([C]3C(=[C])C(=O)O[C]3[C]1O[C](C42[C]O4)[O])[O];297.0995:C1(=[C])[C]2[C]([C]3[C]([C])[C]([C]2OC1=O)O[C](C43[C]O4)[O])O[C]=O;305.1055:[C](=[C])C1([C])[C]2[C]([C]3C(=[C])C(=O)O[C]3[C]1O[C]C42[C]O4)O[C]=O;307.1581:[C](=[C])C1([C])[C]([C]([C][C]=[C])OC(C(=[C])[C])=O)C2([C]O2)[C]([O])O[C]1;309.1361:[C](=[C])C1([C])[C]2[C]([C][C]([C]1O[C](C32[C]O3)[O])[O])OC(C(=[C])[C])=O;310.144:[C](=[C])C1([C])[C]2[C]([C][C]([C]1O[C](C32[C]O3)[O])[O])OC(C(=[C])[C])=O;317.1422:[C](=[C])C1([C])[C]([C]([C]2C(=[C])C(=O)O[C]2[C]1)OC(C(=[C])[C])=O)[C]3[C]O3;318.145:[C](=[C])C1([C])[C]2[C]([C]([C]=[C])[C][C]1O[C](C32[C]O3)[O])OC(C(=[C])[C])=O;319.1196:[C](=[C])C1([C])[C][C]([C]2C(=[C])C(=O)O[C]2[C]1O[C][O])OC(C(=[C])[C])=O;322.1386:[C](=[C])C1([C])[C][C]([C]2C(=[C])C(=O)O[C]2[C]1O[C][O])OC(C(=[C])[C])=O;335.1526:[C](=[C])C1([C])[C]2[C]([C]([C]=[C])[C]([C]1O[C](C32[C]O3)[O])[O])OC(C(=[C])[C])=O;336.1559:[C](=[C])C1([C])[C]2[C]([C]([C]=[C])[C]([C]1O[C](C32[C]O3)[O])[O])OC(C(=[C])[C])=O 362.136553044 CNP0276789 C19H22O7 87.0442:[C4H5O2+H]+H+;149.0584:[C9H10O2-H]+;221.0482:[C11H11O5-2H]+;225.0795:[C11H13O5]+;238.0512:[C11H11O6-H]+;239.0628:[C11H11O6]+;245.1204:[C15H18O3-H]+;246.1242:[C15H18O3]+;247.1012:[C14H15O4]+;257.0817:[C15H15O4-2H]+;259.0996:[C15H16O4-H]+;263.1314:[C15H16O4+2H]+H+;264.1341:[C15H17O4+2H]+H+;273.1154:[C16H18O4-H]+;274.073:[C15H16O5-2H]+;274.1198:[C16H18O4]+;275.0946:[C15H16O5-H]+;277.1104:[C15H17O5]+;279.0909:[C14H14O6]+H+;281.1418:[C15H19O5+H]+H+;283.0844:[C13H14O7]+H+;283.1224:[C14H17O6+H]+H+;291.1258:[C16H18O5]+H+;292.1264:[C16H20O5]+;293.1068:[C15H17O6]+;295.1188:[C15H17O6+H]+H+;297.0995:[C14H14O7+2H]+H+;305.1055:[C16H15O6+H]+H+;307.1581:[C17H21O5+H]+H+;309.1361:[C16H20O6]+H+;310.144:[C16H20O6+H]+H+;317.1422:[C18H20O5]+H+;318.145:[C18H22O5]+;319.1196:[C17H20O6-H]+;322.1386:[C17H20O6+H]+H+;335.1526:[C18H22O6]+H+;336.1559:[C18H22O6+H]+H+ UHFFFAOYSA WEFPCTSVVASBMK 673.23967629979 87.0442_7.0;149.0584_7.8;221.0482_13.8;225.0795_7.5;238.0512_25.4;239.0628_7.1;245.1204_126.9;246.1242_17.4;247.1012_10.0;257.0817_23.8;259.0996_7.6;263.1314_174.4;264.1341_13.5;273.1154_50.7;274.073_25.4;274.1198_7.8;275.0946_39.6;277.1104_25.4;279.0909_10.6;281.1418_117.3;283.0844_7.0;283.1224_6.5;291.1258_65.0;292.1264_7.9;293.1068_34.9;295.1188_17.4;297.0995_15.1;305.1055_15.7;307.1581_12.1;309.1361_66.6;310.144_6.5;317.1422_253.7;318.145_34.9;319.1196_15.5;322.1386_7.1;335.1526_999.0;336.1559_174.4 37 74 977 977_CNP0276789 0.9006281402308347 0.9168005796144008 InChI=1S/C19H22O7/c1-7-5-18-6-8(7)9(20)3-10(18)19-12(22)4-11(21)17(2,16(25)26-19)14(19)13(18)15(23)24/h8-10,12-14,20,22H,1,3-6H2,2H3,(H,23,24) 696.0;796.0;1492.0;1492.0;1392.0;1392.0;1392.0;1244.0;1044.0;1044.0;1392.0;1492.0;1392.0;1404.0;1144.0;1056.0;1144.0;1044.0;1044.0;1044.0;1044.0;1504.0;1244.0;1044.0;696.0;1156.0;796.0;1044.0;1144.0;808.0;1044.0;1392.0;1392.0;1604.0;1492.0;348.0;448.0;696.0;796.0 2 91.054:C1(=[C])[C][C]([C][C]1)[C];149.0584:C1(=[C])[C]C([C][C]1)([C])[C]C(=O)[O];225.0795:[C]([C][C]C12[C]([C]C(C([C])([C]1)C(=O)O2)=O)[O])[O];238.0512:C1([C][C]([C]2[C]([C](C(=O)[O])[C])C1([C])C(=O)O2)[O])=O;239.0628:C1([C][C](C2([C])[C]([C]C(=O)[O])C1([C])C(=O)O2)[O])=O;243.0893:C1(=[C])[C]C23[C][C]1[C]([C][C]2[C]4[C]([C]3)[C]([C])C(=O)O4)[O];245.1204:C1(=[C])[C]C23[C][C]1[C]([C][C]2[C]4[C]([C]3)[C]([C])C(=O)O4)[O];246.1242:C1(=[C])[C]C23[C][C]1[C]([C][C]2[C]4[C]([C]3)[C]([C])C(=O)O4)[O];247.1012:C1(=[C])[C]C2([C][C]1)[C][C]3[C]([C]2C(=O)[O])[C]([C])C(=O)O3;259.0996:C1(=[C])[C]C2([C][C]1)[C]([C])[C]3[C]([C]2C(=O)[O])[C]([C])C(=O)O3;263.1314:C1(=[C])[C]C2([C][C]1[C]([C][C]2)[O])[C]([C][C]([C])[C]=O)C(=O)[O];264.1341:[C](=[C])[C]1[C]C2([C])[C]([C][C]1[O])[C]([C]([C])[O])[C][C]2C(=O)[O];273.1154:C1(=[C])[C]C2([C][C]1)[C]C34[C]([C]C(C([C])([C]3[C]2)C(=O)O4)=O)[O];273.1525:C1(=[C])[C]C23[C][C]1[C]([C][C]2[C]4[C]([C]C([C]([C])[C]4[C]3)=O)[O])[O];274.073:C1(=[C])[C]C23[C][C]1[C]([C][C]2[C]4[C]([C]3C(=O)[O])[C]C(=O)O4)[O];274.1198:C1(=[C])[C]C23[C][C]1[C]([C][C]2C4([C][O])[C]([C]3)[C]([C])C(=O)O4)[O];275.0946:C1(=[C])[C]C23[C][C]1[C]([C][C]2[C]4[C]([C]3C(=O)[O])[C]C(=O)O4)[O];277.1104:[C]1[C][C]2[C]([C][C]1[O])C34[C]([C]C(C([C])([C]3[C]2)C(=O)O4)=O)[O];279.0909:C1([C][C](C23[C]C([C])([C])[C]([C]3C1([C])C(=O)O2)C(=O)[O])[O])=O;281.1418:[C](=[C])[C]1[C]C2([C])[C]([C][C]1[O])C([C]([C])[O])([C][C]2C(=O)[O])[O];283.0844:C1(=[C])[C]C2([C][C]1)[C]([C])C34[C]([C]C(C([C])([C]3[C]2)C(=O)O4)=O)[O];289.149:C1(=[C])[C]C23[C][C]1[C]([C][C]2C4([C]([C])[O])[C]([C]3)[C]([C])C(=O)O4)[O];291.1258:C1(=[C])[C]C23[C][C]1[C]([C][C]2[C]4[C]([C]3C(=O)[O])[C]([C])C(=O)O4)[O];291.1659:C1(=[C])[C]C23[C][C]1[C]([C][C]2C4([C]([C]C([C]([C])[C]4[C]3)=O)[O])[O])[O];292.1264:C1(=[C])[C]C23[C][C]1[C]([C][C]2[C]4[C]([C]3C(=O)[O])[C]([C])C(=O)O4)[O];293.1068:[C]1([C])C([C])([C])[C]([C]2C3([C])C([C][C](C12OC3=O)[O])=O)C(=O)[O];295.1188:[C]1([C])C([C])([C])[C]([C]2C3([C])C([C][C](C12OC3=O)[O])=O)C(=O)[O];297.0995:C1(=[C])[C]C23[C][C]1[C][C][C]2C45[C]([C]C(C([C])([C]4[C]3)C(=O)O5)=O)[O];305.1055:[C](=[C])[C]C1([C])[C]C23[C]([C]C(C([C])([C]2[C]1C(=O)[O])C(=O)O3)=O)[O];307.1581:C1(=[C])[C]C2([C][C]1[C]([C][C]2)[O])[C]([C][C]([C])C([C][C][O])=O)C(=O)[O];309.1361:[C]1[C]C2([C])[C]([C][C]1[O])C3([C]([C])[O])[C]([C]2C(=O)[O])[C]([C])C(=O)O3;309.1729:C1(=[C])[C]C23[C][C]1[C]([C][C]2C([C]([C])[O])([C]([C]3C(=O)[O])[C][C])[O])[O];310.144:[C]1[C]C2([C])[C]([C][C]1[O])C3([C]([C])[O])[C]([C]2C(=O)[O])[C]([C])C(=O)O3;317.1422:C1(=[C])[C]C23[C][C]1[C]([C][C]2C45[C]([C]C(C([C])([C]4[C]3)C(=O)O5)=O)[O])[O];318.145:C1(=[C])[C]C23[C][C]1[C]([C][C]2C45[C]([C]C(C([C])([C]4[C]3)C(=O)O5)=O)[O])[O];319.1196:C1(=[C])[C]C2([C][C]1)[C]C34[C]([C]C(C([C])([C]3[C]2C(=O)[O])C(=O)O4)=O)[O];322.1386:C1(=[C])[C]C23[C][C]1[C]([C][C]2C4([C][O])[C]([C]3C(=O)[O])[C]([C])C(=O)O4)[O];335.1526:C1(=[C])[C]C23[C][C]1[C]([C][C]2C4([C]([C])[O])[C]([C]3C(=O)[O])[C]([C])C(=O)O4)[O];336.1559:C1(=[C])[C]C23[C][C]1[C]([C][C]2C4([C]([C])[O])[C]([C]3C(=O)[O])[C]([C])C(=O)O4)[O] 362.136553044 CNP0259985 C19H22O7 91.054:[C7H8-H]+;149.0584:[C9H10O2-H]+;225.0795:[C11H13O5]+;238.0512:[C11H10O6]+;239.0628:[C11H11O6]+;243.0893:[C15H17O3-2H]+;245.1204:[C15H17O3]+;246.1242:[C15H17O3]+H+;247.1012:[C14H14O4]+H+;259.0996:[C15H16O4-H]+;263.1314:[C15H18O4]+H+;264.1341:[C15H19O4]+H+;273.1154:[C16H15O4+H]+H+;273.1525:[C17H21O3]+;274.073:[C15H15O5-H]+;274.1198:[C16H18O4]+;275.0946:[C15H15O5]+;277.1104:[C15H16O5]+H+;279.0909:[C14H15O6]+;281.1418:[C15H19O5+H]+H+;283.0844:[C17H17O4-2H]+;289.149:[C17H20O4]+H+;291.1258:[C16H18O5]+H+;291.1659:[C17H21O4+H]+H+;292.1264:[C16H18O5+H]+H+;293.1068:[C15H17O6]+;295.1188:[C15H17O6+H]+H+;297.0995:[C18H18O4-H]+;305.1055:[C16H17O6]+;307.1581:[C17H22O5]+H+;309.1361:[C16H20O6]+H+;309.1729:[C17H22O5+2H]+H+;310.144:[C16H20O6+H]+H+;317.1422:[C18H20O5]+H+;318.145:[C18H20O5+H]+H+;319.1196:[C17H18O6]+H+;322.1386:[C17H20O6+H]+H+;335.1526:[C18H22O6]+H+;336.1559:[C18H22O6+H]+H+ UHFFFAOYSA XCXUDASVNQMHAE 672.8109041712081 91.054_9.2;149.0584_7.8;225.0795_7.5;238.0512_25.4;239.0628_7.1;243.0893_6.3;245.1204_126.9;246.1242_17.4;247.1012_10.0;259.0996_7.6;263.1314_174.4;264.1341_13.5;273.1154_50.7;273.1525_17.4;274.073_25.4;274.1198_7.8;275.0946_39.6;277.1104_25.4;279.0909_10.6;281.1418_117.3;283.0844_7.0;289.149_6.3;291.1258_65.0;291.1659_12.4;292.1264_7.9;293.1068_34.9;295.1188_17.4;297.0995_15.1;305.1055_15.7;307.1581_12.1;309.1361_66.6;309.1729_17.4;310.144_6.5;317.1422_253.7;318.145_34.9;319.1196_15.5;322.1386_7.1;335.1526_999.0;336.1559_174.4 39 74 977 977_CNP0259985 0.8903945314735812 0.9167568686393957 InChI=1S/C19H22O7/c1-5-24-16(20)9-7-14-11(2)13-6-8-15(25-10-17(21)23-4)12(3)18(13)26-19(14)22/h6,8H,5,7,9-10H2,1-4H3 348.0;708.0;808.0;1168.0;1268.0;796.0;1268.0;908.0;708.0;1256.0;1056.0;1056.0;920.0;1280.0;808.0;708.0;796.0;708.0;1156.0;1256.0;360.0;448.0;360.0;348.0;448.0;2284.0;2384.0;1168.0;448.0;1268.0;1520.0;2184.0;908.0;1572.0;1932.0;2032.0;2648.0;808.0;708.0;460.0;1256.0 2 87.0442:[C]([C])OC([C])=O;91.054:[c]1[c][c][c]c([C])[c]1;149.0584:[c]1[c][c][c]c([C])c1O[C][C]=O;221.0482:[c]1[c][c]c(c([C])c1O[C]C(=O)O[C])oc=O;227.1099:[C]([C])OC([C][C][c]c([C])c1[c][c][c]c([C])[c]1)=O;241.0383:[c]1[c]c2c([C])c([C])c(=O)oc2c([C])c1O[C][C]=O;243.0673:[c]1[c]c2c([C])c([C])c(=O)oc2c([C])c1O[C][C]=O;243.0893:[c]1[c]c(c([C])[c][C][C])[c]c([C])c1O[C]C(=O)O[C];245.1204:[c]1[c]c(c([C])[c][C][C])[c]c([C])c1O[C]C(=O)O[C];246.1242:[c]1[c]c(c([C])[c][C][C])[c]c([C])c1O[C]C(=O)O[C];247.1012:[c]1[c]c2c([C])c([C][C]C(=O)[O])c(=O)oc2c([C])[c]1;255.1055:[C]([C])OC([C][C]c(c([C])c1[c][c][c]c([C])[c]1)c=O)=O;256.0619:[c]1[c]c2c([C])c([C][C])c(=O)oc2c([C])c1O[C][C]=O;257.0817:[c]1[c]c2c([C])c([C][C])c(=O)oc2c([C])c1O[C][C]=O;259.0488:[c]1[c]c2[c]c([C])c(=O)oc2c([C])c1O[C]C(=O)O[C];259.0996:[c]1[c]c2c([C])c([C][C]C(=O)O[C])c(=O)oc2c([C])[c]1;263.1314:[c]1[c]c(c([C])[c][C][C])c(c([C])c1O[C]C(=O)O[C])o;264.1341:[c]1[c]c(c([C])[c][C][C])c(c([C])c1O[C]C(=O)O[C])o;273.1154:[C]([C])OC([C][C]c1c([C])c2[c][c][c]c([C])c2oc1=O)=O;274.073:[c]1[c]c2c([C])c([C])c(=O)oc2c([C])c1O[C]C(=O)O[C];274.1198:[C]([C])OC([C][C]c1c([C])c2[c][c][c]c([C])c2oc1=O)=O;275.0946:[c]1[c]c2c([C])c([C])c(=O)oc2c([C])c1O[C]C(=O)O[C];277.1104:[c]1[c]c2c([C])c([C])c(=O)oc2c([C])c1O[C]C(=O)O[C];281.1418:[C]([C])OC([C][C][c]c([C])[c][c][c][c]O[C]C(=O)O[C])=O;282.1473:[C]([C])OC([C][C][c]c([C])[c][c][c][c]O[C]C(=O)O[C])=O;289.149:[C]([C])OC([C][C]c(c([C])c1[c][c]c(c([C])[c]1)O[C])c=O)=O;291.1258:[c]1[c]c2c([C])c([C][C])c(=O)oc2c([C])c1O[C]C(=O)O[C];292.1264:[c]1[c]c(c([C])[c][C][C]C(=O)[O])[c]c([C])c1O[C]C(=O)O[C];293.1068:[c]1[c][c]c(c([C])c1O[C]C(=O)O[C])oc([c][C][C][C]=O)=O;297.0995:[C]([C])OC([C][C][c]c(=O)o[c]c([C])[c]O[C]C(=O)O[C])=O;305.1055:[c]1[c]c2[c]c([C][C][C]=O)c(=O)oc2c([C])c1O[C]C(=O)O[C];307.1581:[C]([C])OC([C][C][c]c([C])[c][c][c]c([c][C])O[C]C(=O)O[C])=O;309.1361:[C]([C])OC([C][C][c]c([C])[c]c(c([C])[c]O[C]C(=O)O[C])o)=O;310.144:[C]([C])OC([C][C][c]c([C])[c]c(c([C])[c]O[C]C(=O)O[C])o)=O;313.1323:[C]([C])OC([C][C][c]c(=O)o[c]c([C])c([c])O[C]C(=O)O[C])=O;317.1422:[C]([C])OC([C][C][c]c([C])c1[c][c]c(c([C])[c]1)O[C]C(=O)O[C])=O;318.145:[C]([C])OC([C][C][c]c([C])c1[c][c]c(c([C])[c]1)O[C]C(=O)O[C])=O;319.1196:[c]1[c]c2c([C])c([C][C][C]=O)c(=O)oc2c([C])c1O[C]C(=O)O[C];322.1386:[c]1[c]c(c([C])[c][C][C]C(=O)O[C])c(c([C])c1O[C]C(=O)O[C])o;335.1526:[C]([C])OC([C][C][c]c([C])c1[c][c]c(c([C])c1o)O[C]C(=O)O[C])=O;336.1559:[C]([C])OC([C][C][c]c([C])c1[c][c]c(c([C])c1o)O[C]C(=O)O[C])=O 362.136553044 CNP0196001 C19H22O7 87.0442:[C4H7O2]+;91.054:[C7H5+H]+H+;149.0584:[C9H6O2+2H]+H+;221.0482:[C11H10O5-H]+;227.1099:[C15H17O2-2H]+;241.0383:[C14H11O4-2H]+;243.0673:[C14H11O4]+;243.0893:[C15H17O3-2H]+;245.1204:[C15H17O3]+;246.1242:[C15H17O3]+H+;247.1012:[C14H12O4+2H]+H+;255.1055:[C16H17O3-2H]+;256.0619:[C15H13O4-H]+;257.0817:[C15H13O4]+;259.0488:[C14H12O5-H]+;259.0996:[C15H14O4]+H+;263.1314:[C15H17O4+H]+H+;264.1341:[C15H17O4+2H]+H+;273.1154:[C16H17O4]+;274.073:[C15H15O5-H]+;274.1198:[C16H17O4]+H+;275.0946:[C15H15O5]+;277.1104:[C15H15O5+H]+H+;281.1418:[C15H19O5+H]+H+;282.1473:[C15H19O5+2H]+H+;289.149:[C17H19O4+H]+H+;291.1258:[C16H17O5+H]+H+;292.1264:[C16H17O5+2H]+H+;293.1068:[C15H14O6+2H]+H+;297.0995:[C14H17O7]+;305.1055:[C16H14O6+2H]+H+;307.1581:[C17H22O5]+H+;309.1361:[C16H20O6]+H+;310.144:[C16H20O6+H]+H+;313.1323:[C15H18O7+2H]+H+;317.1422:[C18H22O5-H]+;318.145:[C18H22O5]+;319.1196:[C17H17O6+H]+H+;322.1386:[C17H19O6+2H]+H+;335.1526:[C18H22O6]+H+;336.1559:[C18H22O6+H]+H+ UHFFFAOYSA OKTSBXKLUFYHKT 672.7788260712708 87.0442_7.0;91.054_9.2;149.0584_7.8;221.0482_13.8;227.1099_17.4;241.0383_9.7;243.0673_6.8;243.0893_6.3;245.1204_126.9;246.1242_17.4;247.1012_10.0;255.1055_14.0;256.0619_12.8;257.0817_23.8;259.0488_7.3;259.0996_7.6;263.1314_174.4;264.1341_13.5;273.1154_50.7;274.073_25.4;274.1198_7.8;275.0946_39.6;277.1104_25.4;281.1418_117.3;282.1473_17.4;289.149_6.3;291.1258_65.0;292.1264_7.9;293.1068_34.9;297.0995_15.1;305.1055_15.7;307.1581_12.1;309.1361_66.6;310.144_6.5;313.1323_13.3;317.1422_253.7;318.145_34.9;319.1196_15.5;322.1386_7.1;335.1526_999.0;336.1559_174.4 41 74 977 977_CNP0196001 0.8477390132331083 0.9127715100827156 InChI=1S/C19H22O7/c1-7-4-18-5-8(7)9(20)3-11(18)19-6-10(21)14(22)17(2,16(25)26-19)13(19)12(18)15(23)24/h8,10-14,21-22H,1,3-6H2,2H3,(H,23,24) 696.0;1392.0;796.0;1492.0;1492.0;1392.0;1492.0;1044.0;1144.0;1244.0;1392.0;1044.0;1492.0;1392.0;1492.0;1144.0;1056.0;1044.0;1044.0;1144.0;1044.0;1492.0;1592.0;1056.0;1144.0;1044.0;1044.0;1156.0;1144.0;1392.0;1044.0;808.0;1044.0;1392.0;1144.0;1604.0;1492.0;348.0;448.0;696.0;796.0 2 87.0442:[C]([C][O])([C][C])[O];91.054:C1(=[C])[C][C]([C][C]1)[C];149.0584:C1(=[C])[C]C([C][C]1)([C])[C]C(=O)[O];225.0795:[C]([C][C]C12[C][C]([C](C([C])([C]1)C(=O)O2)[O])[O])=O;239.0628:[C]1([C][C]2[C]([C](C(=O)[O])[C])C([C])([C]1[O])C(=O)O2)[O];243.0893:C1(=[C])[C]C23[C][C]1C([C][C]2[C]4[C]([C]3)[C]([C])C(=O)O4)=O;245.1204:C1(=[C])[C]C23[C][C]1C([C][C]2[C]4[C]([C]3)[C]([C])C(=O)O4)=O;246.1242:C1(=[C])[C]C23[C][C]1C([C][C]2[C]4[C]([C]3)[C]([C])C(=O)O4)=O;247.1012:C1(=[C])[C]C2([C][C]1)[C][C]3[C]([C]2C(=O)[O])[C]([C])C(=O)O3;255.1055:C1(=[C])[C]C23[C][C]1C([C][C]2C4([C])[C]([C]3)[C]([C])C(=O)O4)=O;259.0996:C1(=[C])[C]C2([C][C]1)[C]([C])[C]3[C]([C]2C(=O)[O])[C]([C])C(=O)O3;263.1314:C1(=[C])[C][C]([C][C]1)[C]C23[C][C]([C](C([C])([C]2)C(=O)O3)[O])[O];264.1341:C1(=[C])[C][C]([C][C]1)[C]C23[C][C]([C](C([C])([C]2)C(=O)O3)[O])[O];273.1154:C1(=[C])[C]C2([C][C]1)[C]C34[C][C]([C](C([C])([C]3[C]2)C(=O)O4)[O])[O];273.1525:C1(=[C])[C]C23[C][C]1C([C][C]2[C]4[C][C]([C]([C]([C])[C]4[C]3)[O])[O])=O;274.073:C1(=[C])[C]C23[C][C]1C([C][C]2[C]4[C]([C]3C(=O)[O])[C]C(=O)O4)=O;274.1198:C1(=[C])[C]C2([C][C]1)[C]C34[C][C]([C](C([C])([C]3[C]2)C(=O)O4)[O])[O];275.0946:C1(=[C])[C]C23[C][C]1C([C][C]2[C]4[C]([C]3C(=O)[O])[C]C(=O)O4)=O;277.1104:[C]1[C][C]2[C]([C]C1=O)C34[C][C]([C](C([C])([C]3[C]2)C(=O)O4)[O])[O];279.0909:[C](=[C])[C][C][C]([C]1C2([C])[C]([C]([C][C]1OC2=O)[O])[O])C(=O)[O];281.1418:[C]1[C][C]([C])[C]([C]C1=O)C23[C][C]([C](C([C])([C]2)C(=O)O3)[O])[O];283.0844:C1(=[C])[C]C23[C][C]1C([C][C]2C4([C])[C]([C]3[C]=O)[C]([C])C(=O)O4)=O;283.1224:[C]1([C]C23[C]C([C])([C])[C]([C]3C([C])([C]1[O])C(=O)O2)C(=O)[O])[O];289.149:C1(=[C])[C]C2([C][C]1)[C]([C])C34[C][C]([C](C([C])([C]3[C]2)C(=O)O4)[O])[O];291.1258:[C]1[C]C2([C])[C]([C]C1=O)C34[C][C]([C](C([C])([C]3[C]2)C(=O)O4)[O])[O];291.1659:C1(=[C])[C]C23[C][C]1C([C][C]2C4([C][C]([C]([C]([C])[C]4[C]3)[O])[O])[O])=O;292.1264:[C]1[C]C2([C])[C]([C]C1=O)C34[C][C]([C](C([C])([C]3[C]2)C(=O)O4)[O])[O];293.1068:[C]1[C]C2([C])[C]([C]C1=O)[C]3[C]([C]2C(=O)[O])C([C])([C][O])C(=O)O3;295.1188:[C]1([C]C23[C]([C])C([C])([C])[C]([C]3C([C])([C]1[O])C(=O)O2)C(=O)[O])[O];297.0995:C1(=[C])[C]C23[C][C]1C([C][C]2C45[C][C][C](C([C])([C]4[C]3)C(=O)O5)[O])=O;305.1055:C1(=[C])[C]C2([C][C]1)[C]C34[C][C]([C]([C]([C]3[C]2C(=O)[O])C(=O)O4)[O])[O];307.1581:C1(=[C])[C]C2([C][C]1C([C][C]2)=O)[C]([C][C]([C])[C]([C]([C])[O])[O])C(=O)[O];309.1361:[C](=[C])[C]C1([C])[C]C23[C][C]([C](C([C])([C]2[C]1C(=O)[O])C(=O)O3)[O])[O];309.1729:C1(=[C])[C]C2([C][C]1)[C]([C])C3([C][C]([C]([C]([C])[C]3[C]2C(=O)[O])[O])[O])[O];310.144:[C][C]C1([C])[C]([C])C23[C][C]([C](C([C])([C]2[C]1C(=O)[O])C(=O)O3)[O])[O];317.1422:C1(=[C])[C]C23[C][C]1C([C][C]2C45[C][C]([C](C([C])([C]4[C]3)C(=O)O5)[O])[O])=O;318.145:C1(=[C])[C]C23[C][C]1C([C][C]2C45[C][C]([C](C([C])([C]4[C]3)C(=O)O5)[O])[O])=O;319.1196:C1(=[C])[C]C23[C][C]1C([C][C]2[C]4[C]([C]3C(=O)[O])C([C])([C][O])C(=O)O4)=O;322.1386:C1(=[C])[C]C2([C][C]1)[C]C34[C][C]([C](C([C])([C]3[C]2C(=O)[O])C(=O)O4)[O])[O];335.1526:C1(=[C])[C]C2([C][C]1)[C]([C])C34[C][C]([C](C([C])([C]3[C]2C(=O)[O])C(=O)O4)[O])[O];336.1559:C1(=[C])[C]C2([C][C]1)[C]([C])C34[C][C]([C](C([C])([C]3[C]2C(=O)[O])C(=O)O4)[O])[O] 362.136553044 CNP0307952 C19H22O7 87.0442:[C4H7O2]+;91.054:[C7H8-H]+;149.0584:[C9H10O2-H]+;225.0795:[C11H13O5]+;239.0628:[C11H12O6-H]+;243.0893:[C15H15O3]+;245.1204:[C15H15O3+H]+H+;246.1242:[C15H15O3+2H]+H+;247.1012:[C14H14O4]+H+;255.1055:[C16H15O3]+;259.0996:[C15H16O4-H]+;263.1314:[C15H18O4]+H+;264.1341:[C15H18O4+H]+H+;273.1154:[C16H18O4-H]+;273.1525:[C17H21O3]+;274.073:[C15H13O5]+H+;274.1198:[C16H18O4]+;275.0946:[C15H13O5+H]+H+;277.1104:[C15H16O5]+H+;279.0909:[C14H16O6-H]+;281.1418:[C15H18O5+2H]+H+;283.0844:[C17H15O4]+;283.1224:[C14H17O6+H]+H+;289.149:[C17H20O4]+H+;291.1258:[C16H18O5]+H+;291.1659:[C17H21O4+H]+H+;292.1264:[C16H18O5+H]+H+;293.1068:[C15H16O6]+H+;295.1188:[C15H19O6]+;297.0995:[C18H18O4-H]+;305.1055:[C16H17O6]+;307.1581:[C17H22O5]+H+;309.1361:[C16H19O6+H]+H+;309.1729:[C17H22O5+2H]+H+;310.144:[C16H20O6+H]+H+;317.1422:[C18H20O5]+H+;318.145:[C18H20O5+H]+H+;319.1196:[C17H18O6]+H+;322.1386:[C17H20O6+H]+H+;335.1526:[C18H22O6]+H+;336.1559:[C18H22O6+H]+H+ UHFFFAOYSA MVHJDZCNXNYBEL 669.8540976694911 87.0442_7.0;91.054_9.2;149.0584_7.8;225.0795_7.5;239.0628_7.1;243.0893_6.3;245.1204_126.9;246.1242_17.4;247.1012_10.0;255.1055_14.0;259.0996_7.6;263.1314_174.4;264.1341_13.5;273.1154_50.7;273.1525_17.4;274.073_25.4;274.1198_7.8;275.0946_39.6;277.1104_25.4;279.0909_10.6;281.1418_117.3;283.0844_7.0;283.1224_6.5;289.149_6.3;291.1258_65.0;291.1659_12.4;292.1264_7.9;293.1068_34.9;295.1188_17.4;297.0995_15.1;305.1055_15.7;307.1581_12.1;309.1361_66.6;309.1729_17.4;310.144_6.5;317.1422_253.7;318.145_34.9;319.1196_15.5;322.1386_7.1;335.1526_999.0;336.1559_174.4 41 74 977 977_CNP0307952 0.8929143161611929 0.911506234451213 InChI=1S/C19H22O7/c1-9(2)17(21)24-13-5-4-11(8-20)6-14-16(10(3)18(22)25-14)15-7-12(13)19(23)26-15/h6-7,9,13-16,20H,3-5,8H2,1-2H3 360.0;708.0;808.0;1044.0;1256.0;1056.0;1144.0;1244.0;808.0;908.0;920.0;820.0;808.0;720.0;1056.0;1156.0;1168.0;460.0;1068.0;360.0;460.0;696.0;696.0;796.0;1416.0;1156.0;808.0;708.0;460.0;1156.0;1668.0;796.0;1320.0;708.0;808.0;808.0;708.0;960.0;1256.0 2 87.0442:[C]([C])([C])C(=O)[O];149.0584:[C][C][C]=[C][C]1[C]C(=[C])C(=O)O1;219.016:C1(=[C])[C]([C]OC1=O)[C]2[C]=C([C]([C])[O])C(=O)O2;221.0482:C1(=[C])[C]([C]OC1=O)[C]2[C]=C([C]([C])[O])C(=O)O2;225.0795:[C]([C]C(=[C])[C][O])[C](C1=[C][C]OC1=O)O[C]=O;238.0512:C1(=[C])[C]([C]OC1=O)[C]2[C]=C([C]O[C]=O)C(=O)O2;243.0673:[C]1[C][C]=[C][C]2[C](C(=[C])C(=O)O2)[C]3[C]=C([C]1)C(=O)O3;247.1012:[C]1[C][C]=[C][C]2[C](C(=[C])C(=O)O2)[C]3[C]=C([C]1)C(=O)O3;256.0619:[C]1[C]C(=[C][C]2[C](C(=[C])C(=O)O2)[C]3[C]=C([C]1)C(=O)O3)[C];257.0817:[C]1[C]C(=[C][C]2[C](C(=[C])C(=O)O2)[C]3[C]=C([C]1)C(=O)O3)[C];259.0488:[C]1[C][C]=[C][C]2[C](C(=[C])C(=O)O2)[C]3[C]=C([C]1[O])C(=O)O3;259.0996:[C]1[C]C(=[C][C]2[C](C(=[C])C(=O)O2)[C]3[C]=C([C]1)C(=O)O3)[C];263.1314:[C]([C]C(=[C][C]1[C]C(=[C])C(=O)O1)[C])[C]OC([C]([C])[C])=O;264.1341:[C]([C]C(=[C][C]1[C]C(=[C])C(=O)O1)[C])[C]OC([C]([C])[C])=O;273.1154:[C]1[C]C(=[C][C][C][C]2[C]=C([C]1OC([C]([C])[C])=O)C(=O)O2)[C];274.073:[C]1[C]C(=[C][C]2[C](C(=[C])C(=O)O2)[C]3[C]=C([C]1)C(=O)O3)[C][O];274.1198:[C]1[C]C(=[C][C][C][C]2[C]=C([C]1OC([C]([C])[C])=O)C(=O)O2)[C];275.0946:[C]1[C]C(=[C][C]2[C](C(=[C])C(=O)O2)[C]3[C]=C([C]1)C(=O)O3)[C][O];277.1104:[C]1[C]C(=[C][C]2[C](C(=[C])C(=O)O2)[C]3[C]=C([C]1)C(=O)O3)[C][O];279.0909:[C]([C])([C])C(=O)O[C]C1=[C][C]([C]2C(=[C])C(=O)O[C]2)OC1=O;281.1418:[C]([C]C(=[C][C]1[C]C(=[C])C(=O)O1)[C][O])[C]OC([C]([C])[C])=O;282.1473:[C]([C]C(=[C][C]1[C]C(=[C])C(=O)O1)[C][O])[C]OC([C]([C])[C])=O;283.1224:[C]([C]C(=[C][C][O])[C][O])[C](C(=[C])C(=O)[O])OC([C]([C])[C])=O;289.149:[C]1[C][C]=[C][C][C]([C]=[C])[C]2[C]=C([C]1OC([C]([C])[C])=O)C(=O)O2;291.1258:[C]1[C]C(=[C][C][C][C]2[C]=C([C]1OC([C]([C])[C])=O)C(=O)O2)[C][O];292.1264:[C]1[C]C(=[C][C][C][C]2[C]=C([C]1OC([C]([C])[C])=O)C(=O)O2)[C][O];293.1068:[C]1[C]C(=[C][C]2[C](C(=[C])C(=O)O2)[C]3[C]=C([C]1[O])C(=O)O3)[C][O];295.1188:[C]1[C]C(=[C][C]([C][C]2[C]=C([C]1OC([C][C])=O)C(=O)O2)[O])[C][O];297.0995:[C]([C]C(=[C][C]O[C]=O)[C][O])[C]([C]C(=O)[O])OC([C]([C])[C])=O;305.1055:[C]([C])[C](C1=[C][C]([C]2C(=[C])C(=O)O[C]2)OC1=O)OC([C]([C])[C])=O;307.1581:[C]([C]C(=[C][C]1[C](C(=[C])C(=O)O1)[C][C])[C][O])[C]OC([C]([C])[C])=O;309.1361:[C]1[C]C(=[C][C]([C][C]2[C]=C([C]1OC([C]([C])[C])=O)C(=O)O2)[O])[C][O];310.144:[C]1[C]C(=[C][C]([C][C]2[C]=C([C]1OC([C]([C])[C])=O)C(=O)O2)[O])[C][O];317.1422:[C]1[C]C(=[C][C][C]([C]=[C])[C]2[C]=C([C]1OC([C]([C])[C])=O)C(=O)O2)[C][O];318.145:[C]1[C]C(=[C][C][C]([C]=[C])[C]2[C]=C([C]1OC([C]([C])[C])=O)C(=O)O2)[C][O];319.1196:[C]([C])[C](C1=[C][C]([C]2C(=[C])C(=O)O[C]2[C])OC1=O)OC([C]([C])[C])=O;322.1386:[C]1[C]C(=[C][C]([C]([C]=[C])[C]2[C]=C([C]1OC([C][C])=O)C(=O)O2)[O])[C][O];335.1526:[C]1[C]C(=[C][C]([C]([C]=[C])[C]2[C]=C([C]1OC([C]([C])[C])=O)C(=O)O2)[O])[C][O];336.1559:[C]1[C]C(=[C][C]([C]([C]=[C])[C]2[C]=C([C]1OC([C]([C])[C])=O)C(=O)O2)[O])[C][O] 362.136553044 CNP0322767 C19H22O7 87.0442:[C4H7O2]+;149.0584:[C9H9O2]+;219.016:[C11H9O5-2H]+;221.0482:[C11H9O5]+;225.0795:[C11H11O5+H]+H+;238.0512:[C11H7O6+2H]+H+;243.0673:[C14H12O4-H]+;247.1012:[C14H12O4+2H]+H+;256.0619:[C15H14O4-2H]+;257.0817:[C15H14O4-H]+;259.0488:[C14H12O5-H]+;259.0996:[C15H14O4]+H+;263.1314:[C15H18O4]+H+;264.1341:[C15H18O4+H]+H+;273.1154:[C16H18O4-H]+;274.073:[C15H15O5-H]+;274.1198:[C16H18O4]+;275.0946:[C15H15O5]+;277.1104:[C15H15O5+H]+H+;279.0909:[C14H14O6]+H+;281.1418:[C15H20O5]+H+;282.1473:[C15H20O5+H]+H+;283.1224:[C14H18O6]+H+;289.149:[C17H19O4+H]+H+;291.1258:[C16H20O5-H]+;292.1264:[C16H20O5]+;293.1068:[C15H15O6+H]+H+;295.1188:[C15H17O6+H]+H+;297.0995:[C14H17O7]+;305.1055:[C16H18O6-H]+;307.1581:[C17H22O5]+H+;309.1361:[C16H20O6]+H+;310.144:[C16H20O6+H]+H+;317.1422:[C18H22O5-H]+;318.145:[C18H22O5]+;319.1196:[C17H19O6]+;322.1386:[C17H19O6+2H]+H+;335.1526:[C18H22O6]+H+;336.1559:[C18H22O6+H]+H+ UHFFFAOYSA MICXHPXXJBFMET 668.9255519632753 87.0442_7.0;149.0584_7.8;219.016_6.8;221.0482_13.8;225.0795_7.5;238.0512_25.4;243.0673_6.8;247.1012_10.0;256.0619_12.8;257.0817_23.8;259.0488_7.3;259.0996_7.6;263.1314_174.4;264.1341_13.5;273.1154_50.7;274.073_25.4;274.1198_7.8;275.0946_39.6;277.1104_25.4;279.0909_10.6;281.1418_117.3;282.1473_17.4;283.1224_6.5;289.149_6.3;291.1258_65.0;292.1264_7.9;293.1068_34.9;295.1188_17.4;297.0995_15.1;305.1055_15.7;307.1581_12.1;309.1361_66.6;310.144_6.5;317.1422_253.7;318.145_34.9;319.1196_15.5;322.1386_7.1;335.1526_999.0;336.1559_174.4 39 74 977 977_CNP0322767 0.9441528109131978 0.9081733350773136 InChI=1S/C19H22O7/c1-8(6-20)17(22)25-13-4-12-10(3)18(23)26-16(12)15-11(9(13)2)5-14(21)19(15)7-24-19/h11-16,20-21H,1-7H2 460.0;708.0;808.0;1056.0;696.0;1244.0;820.0;720.0;820.0;796.0;1256.0;1156.0;1244.0;820.0;460.0;1256.0;1056.0;1144.0;1068.0;796.0;360.0;1044.0;1492.0;1504.0;1156.0;696.0;708.0;1060.0;1320.0;348.0;1492.0;708.0;808.0;808.0;708.0;696.0;796.0 2 87.0442:C(=[C])([C][O])[C]=O;149.0584:[C](=[C])[C][C][C]1C(=[C])C(=O)O[C]1;225.0795:C(=[C])([C][O])C(=O)O[C][C][C]1C(=[C])C(=O)O[C]1;243.0673:[C](=[C])C(=O)O[C]1[C][C]2C(=[C])C(=O)O[C]2[C][C]C1=[C];243.0893:C1(=[C])[C]2[C][C]C3([C]O3)[C]2[C]4[C]([C][C]1)C(=[C])C(=O)O4;245.1204:C1(=[C])[C]2[C][C]C3([C]O3)[C]2[C]4[C]([C][C]1)C(=[C])C(=O)O4;246.1242:C1(=[C])[C]2[C][C]C3([C]O3)[C]2[C]4[C]([C][C]1)C(=[C])C(=O)O4;247.1012:[C](=[C])[C]1[C][C](C2([C]O2)[C]1[C]3[C]([C])C(=[C])C(=O)O3)[O];256.0619:C(=[C])([C])C(=O)O[C]1[C][C]2C(=[C])C(=O)O[C]2[C][C]C1=[C];257.0817:C(=[C])([C])C(=O)O[C]1[C][C]2C(=[C])C(=O)O[C]2[C][C]C1=[C];259.0488:C1(=[C])[C][C]([C]2[C]([C][C]1O[C]=O)C(=[C])C(=O)O2)[C]3[C]O3;259.0996:C1(=[C])[C]2[C][C]C3([C]O3)[C]2[C]4[C]([C][C]1[O])C(=[C])C(=O)O4;263.1314:C1(=[C])[C]2[C][C](C3([C]O3)[C]2[C]4[C]([C][C]1)C(=[C])C(=O)O4)[O];264.1341:[C](=[C])C(=O)O[C]1[C][C][C][C]2[C]([C][C](C32[C]O3)[O])C1=[C];273.1154:C(=[C])([C])C(=O)O[C]1[C][C]2C(=[C])C(=O)O[C]2[C][C]([C])C1=[C];274.073:C1(=[C])[C]([C])[C]([C]2[C]([C][C]1O[C]=O)C(=[C])C(=O)O2)[C]3[C]O3;274.1198:C(=[C])([C])C(=O)O[C]1[C][C][C][C]2[C]([C][C](C32[C]O3)[O])C1=[C];275.0946:C(=[C])([C][O])C(=O)O[C]1[C][C]2C(=[C])C(=O)O[C]2[C][C]C1=[C];277.1104:C1(=[C])[C]2[C][C](C3([C]O3)[C]2[C]4[C]([C][C]1[O])C(=[C])C(=O)O4)[O];279.0909:C1(=[C])[C]([C][C]O[C]=O)[C]([C]2[C][C][C](C32[C]O3)[O])OC1=O;281.1418:C(=[C])([C][O])C(=O)O[C]([C][C])C(=[C])[C][C]C1([C]O1)[C]([C])[O];283.1224:C(=[C])([C][O])C(=O)O[C]C(=[C])[C][C]([C][O])C1([C]O1)[C]([C])[O];289.149:[C](=[C])C(=O)O[C]1[C][C]([C]=[C])[C][C]2[C]([C][C](C32[C]O3)[O])C1=[C];291.1258:C(=[C])([C][O])C(=O)O[C]1[C][C]2C(=[C])C(=O)O[C]2[C][C]([C])C1=[C];292.1264:C(=[C])([C][O])C(=O)O[C]1[C][C][C][C]2[C]([C][C](C32[C]O3)[O])C1=[C];293.1068:C1(=[C])[C]2[C][C]([C][C]3[C][C](C4([C]O4)[C]3[C]2OC1=O)[O])O[C]=O;295.1188:[C]([C][O])C(=O)O[C]1[C][C][C]([C]2[C]([C][C](C32[C]O3)[O])C1=[C])[O];305.1055:C1(=[C])[C]2[C][C](C3([C]O3)[C]2[C]4[C]([C][C]1O[C]=O)C(=[C])C(=O)O4)[O];307.1581:C(=[C])([C][O])C(=O)O[C]([C][C][C]=[C])C(=[C])[C][C]C1([C]O1)[C]([C])[O];309.1361:C(=[C])([C][O])C(=O)O[C]1[C][C][C]([C]2[C]([C][C](C32[C]O3)[O])C1=[C])[O];310.144:C(=[C])([C][O])C(=O)O[C]1[C][C][C]([C]2[C]([C][C](C32[C]O3)[O])C1=[C])[O];317.1422:C(=[C])([C][O])C(=O)O[C]1[C][C]([C]=[C])[C][C]2[C]([C][C](C32[C]O3)[O])C1=[C];318.145:C(=[C])([C][O])C(=O)O[C]1[C][C]([C]=[C])[C][C]2[C]([C][C](C32[C]O3)[O])C1=[C];319.1196:C(=[C])([C][O])C(=O)O[C]1[C][C]2C(=[C])C(=O)O[C]2[C]([C]C1=[C])[C]3[C]O3;322.1386:C(=[C])([C][O])C(=O)O[C]1[C][C]2C(=[C])C(=O)O[C]2[C][C]([C][C][O])C1=[C];335.1526:C(=[C])([C][O])C(=O)O[C]1[C][C]([C]=[C])[C]([C]2[C]([C][C](C32[C]O3)[O])C1=[C])[O];336.1559:C(=[C])([C][O])C(=O)O[C]1[C][C]([C]=[C])[C]([C]2[C]([C][C](C32[C]O3)[O])C1=[C])[O] 362.136553044 CNP0313082 C19H22O7 87.0442:[C4H5O2+H]+H+;149.0584:[C9H9O2]+;225.0795:[C11H12O5]+H+;243.0673:[C14H13O4-2H]+;243.0893:[C15H16O3-H]+;245.1204:[C15H16O3]+H+;246.1242:[C15H16O3+H]+H+;247.1012:[C14H16O4-H]+;256.0619:[C15H14O4-2H]+;257.0817:[C15H14O4-H]+;259.0488:[C14H13O5-2H]+;259.0996:[C15H16O4-H]+;263.1314:[C15H17O4+H]+H+;264.1341:[C15H17O4+2H]+H+;273.1154:[C16H16O4]+H+;274.073:[C15H15O5-H]+;274.1198:[C16H18O4]+;275.0946:[C15H16O5-H]+;277.1104:[C15H17O5]+;279.0909:[C14H15O6]+;281.1418:[C15H19O5+H]+H+;283.1224:[C14H17O6+H]+H+;289.149:[C17H19O4+H]+H+;291.1258:[C16H18O5]+H+;292.1264:[C16H20O5]+;293.1068:[C15H15O6+H]+H+;295.1188:[C15H18O6]+H+;305.1055:[C16H17O6]+;307.1581:[C17H21O5+H]+H+;309.1361:[C16H20O6]+H+;310.144:[C16H20O6+H]+H+;317.1422:[C18H22O5-H]+;318.145:[C18H22O5]+;319.1196:[C17H18O6]+H+;322.1386:[C17H20O6+H]+H+;335.1526:[C18H22O6]+H+;336.1559:[C18H22O6+H]+H+ UHFFFAOYSA OTLSITYKAPNBSZ 666.4796426879909 87.0442_7.0;149.0584_7.8;225.0795_7.5;243.0673_6.8;243.0893_6.3;245.1204_126.9;246.1242_17.4;247.1012_10.0;256.0619_12.8;257.0817_23.8;259.0488_7.3;259.0996_7.6;263.1314_174.4;264.1341_13.5;273.1154_50.7;274.073_25.4;274.1198_7.8;275.0946_39.6;277.1104_25.4;279.0909_10.6;281.1418_117.3;283.1224_6.5;289.149_6.3;291.1258_65.0;292.1264_7.9;293.1068_34.9;295.1188_17.4;305.1055_15.7;307.1581_12.1;309.1361_66.6;310.144_6.5;317.1422_253.7;318.145_34.9;319.1196_15.5;322.1386_7.1;335.1526_999.0;336.1559_174.4 37 74 977 977_CNP0313082 0.9029958804270992 0.9067205289330244 InChI=1S/C19H22O7/c1-7(2)17(22)25-10-5-8(3)11-13(15-12(10)9(4)18(23)26-15)19(6-24-19)16(21)14(11)20/h10-16,20-21H,1,3-6H2,2H3 460.0;708.0;808.0;1056.0;696.0;1244.0;1516.0;1416.0;1516.0;1056.0;1244.0;796.0;920.0;1280.0;1156.0;920.0;1068.0;820.0;360.0;972.0;1492.0;1144.0;1404.0;1404.0;696.0;1604.0;708.0;360.0;460.0;1144.0;808.0;1492.0;708.0;808.0;1592.0;808.0;708.0;796.0;796.0 2 87.0442:C(=[C])([C])C(=O)[O];149.0584:[C](=[C])[C][C][C]1C(=[C])C(=O)O[C]1;225.0795:C1(=[C])[C][C]([C]2[C][C]([C](C32[C]O3)[O])[O])OC1=O;243.0673:[C](=[C])C(=O)O[C]1[C]C(=[C])[C][C][C]2[C]1C(=[C])C(=O)O2;243.0893:C(=[C])([C])C(=O)O[C]1[C]C(=[C])[C][C][C][C]1C(=[C])[C]=O;245.1204:C(=[C])([C])C(=O)O[C]1[C]C(=[C])[C][C][C][C]1C(=[C])[C]=O;246.1242:C(=[C])([C])C(=O)O[C]1[C]C(=[C])[C][C][C][C]1C(=[C])[C]=O;247.1012:C(=[C])([C])[C]1[C]([C]2[C]C(=[C])C(=O)O2)C3([C]O3)[C]([C]1)[O];259.0488:C1(=[C])[C][C]([C]2C(=[C])C(=O)O[C]2[C]([C]1)[C]3[C]O3)O[C]=O;259.0996:C(=[C])([C])C(=O)O[C]1[C]C(=[C])[C][C][C]2[C]1C(=[C])C(=O)O2;263.1314:C1(=[C])[C][C][C]2C(=[C])C(=O)O[C]2[C]3[C]1[C][C](C43[C]O4)[O];264.1341:C1(=[C])[C][C][C](C(=[C])[C]=O)[C][C]2[C]1[C]([C](C32[C]O3)[O])[O];273.1154:C(=[C])([C])C(=O)O[C]1[C]C(=[C])[C]([C][C]2[C]1C(=[C])C(=O)O2)[C];274.073:C1(=[C])[C][C]([C]2C(=[C])C(=O)O[C]2[C]3[C]1[C][C](C43[C]O4)[O])[O];274.1198:C(=[C])([C])C(=O)O[C]1[C]C(=[C])[C]2[C]([C][C]1)C3([C]O3)[C]([C]2)[O];275.0946:C1(=[C])[C][C]([C]2C(=[C])C(=O)O[C]2[C]3[C]1[C][C](C43[C]O4)[O])[O];277.1104:C1(=[C])[C][C][C]2C(=[C])C(=O)O[C]2[C]3[C]1[C]([C](C43[C]O4)[O])[O];279.0909:[C]1[C][C]([C]2C(=[C])C(=O)O[C]2[C]3[C]1[C]([C](C43[C]O4)[O])[O])[O];281.1418:C(=[C])([C])C(=O)O[C]([C]C(=[C])[C][C]([C](C1([C]O1)[C])[O])[O])[C];283.0844:C1(=[C])[C]([C]O[C]=O)[C]([C]2[C][C]([C](C32[C]O3)[O])[O])OC1=O;283.1224:C(=[C])([C])C(=O)O[C]([C])[C][C]([C]1[C][C]([C](C21[C]O2)[O])[O])[O];289.149:C(=[C])([C])C(=O)O[C]1[C]C(=[C])[C][C]([C][C]1[C]=[C])C2([C]O2)[C][O];291.1258:C(=[C])([C])C(=O)O[C]1[C]C(=[C])[C]([C][C]2[C]1C(=[C])C(=O)O2)[C][O];291.1659:C(=[C])([C])C(=O)O[C]1[C]C(=[C])[C][C]([C][C]1[C]=[C])C2([C]O2)[C][O];292.1264:C(=[C])([C])C(=O)O[C]1[C]C(=[C])[C]2[C]([C][C]1)C3([C]O3)[C]([C]2[O])[O];293.1068:C1(=[C])[C][C]([C]2C(=[C])C(=O)O[C]2[C]3[C]1[C]([C](C43[C]O4)[O])[O])[O];295.1188:C1(=[C])[C][C]([C]2C(=[C])C(=O)O[C]2[C]3[C]1[C]([C](C43[C]O4)[O])[O])[O];297.0995:C1(=[C])[C]([C]([C])O[C]=O)[C]([C]2[C][C]([C](C32[C]O3)[O])[O])OC1=O;305.1055:C1(=[C])[C][C]([C]2C(=[C])C(=O)O[C]2[C]3[C]1[C][C](C43[C]O4)[O])O[C]=O;307.1581:C(=[C])([C])C(=O)O[C]([C]C(=[C])[C][C]([C](C1([C]O1)[C])[O])[O])[C][C]=[C];309.1361:C(=[C])([C])C(=O)O[C]1[C]C(=[C])[C]2[C]([C]([C]1)[O])C3([C]O3)[C]([C]2[O])[O];310.144:C(=[C])([C])C(=O)O[C]1[C]C(=[C])[C]2[C]([C]([C]1)[O])C3([C]O3)[C]([C]2[O])[O];313.1323:C(=[C])([C])C(=O)O[C]([C])[C][C]([C]1[C][C]([C](C21[C]O2)[O])[O])O[C]=O;317.1422:C(=[C])([C])C(=O)O[C]1[C]C(=[C])[C]2[C]([C][C]1[C]=[C])C3([C]O3)[C]([C]2[O])[O];318.145:C(=[C])([C])C(=O)O[C]1[C]C(=[C])[C]2[C]([C][C]1[C]=[C])C3([C]O3)[C]([C]2[O])[O];319.1196:C(=[C])([C])C(=O)O[C]1[C]C(=[C])[C]([C][C]2[C]1C(=[C])C(=O)O2)[C]([C][O])[O];322.1386:C(=[C])([C])C(=O)O[C]1[C]C(=[C])[C]([C][C]2[C]1C(=[C])C(=O)O2)[C]([C][O])[O];335.1526:C(=[C])([C])C(=O)O[C]1[C]C(=[C])[C]2[C]([C]([C]1[C]=[C])[O])C3([C]O3)[C]([C]2[O])[O];336.1559:C(=[C])([C])C(=O)O[C]1[C]C(=[C])[C]2[C]([C]([C]1[C]=[C])[O])C3([C]O3)[C]([C]2[O])[O] 362.136553044 CNP0140737 C19H22O7 87.0442:[C4H5O2+H]+H+;149.0584:[C9H9O2]+;225.0795:[C11H12O5]+H+;243.0673:[C14H13O4-2H]+;243.0893:[C15H16O3-H]+;245.1204:[C15H16O3]+H+;246.1242:[C15H16O3+H]+H+;247.1012:[C14H14O4]+H+;259.0488:[C14H13O5-2H]+;259.0996:[C15H16O4-H]+;263.1314:[C15H16O4+2H]+H+;264.1341:[C15H17O4+2H]+H+;273.1154:[C16H15O4+H]+H+;274.073:[C15H16O5-2H]+;274.1198:[C16H18O4]+;275.0946:[C15H16O5-H]+;277.1104:[C15H17O5]+;279.0909:[C14H15O6]+;281.1418:[C15H19O5+H]+H+;283.0844:[C13H13O7+H]+H+;283.1224:[C14H18O6]+H+;289.149:[C17H20O4]+H+;291.1258:[C16H18O5]+H+;291.1659:[C17H20O4+2H]+H+;292.1264:[C16H20O5]+;293.1068:[C15H17O6]+;295.1188:[C15H17O6+H]+H+;297.0995:[C14H15O7+H]+H+;305.1055:[C16H15O6+H]+H+;307.1581:[C17H21O5+H]+H+;309.1361:[C16H20O6]+H+;310.144:[C16H20O6+H]+H+;313.1323:[C15H18O7+2H]+H+;317.1422:[C18H22O5-H]+;318.145:[C18H22O5]+;319.1196:[C17H20O6-H]+;322.1386:[C17H20O6+H]+H+;335.1526:[C18H22O6]+H+;336.1559:[C18H22O6+H]+H+ UHFFFAOYSA VNIJLAIAGHMBIC 665.4134742787871 87.0442_7.0;149.0584_7.8;225.0795_7.5;243.0673_6.8;243.0893_6.3;245.1204_126.9;246.1242_17.4;247.1012_10.0;259.0488_7.3;259.0996_7.6;263.1314_174.4;264.1341_13.5;273.1154_50.7;274.073_25.4;274.1198_7.8;275.0946_39.6;277.1104_25.4;279.0909_10.6;281.1418_117.3;283.0844_7.0;283.1224_6.5;289.149_6.3;291.1258_65.0;291.1659_12.4;292.1264_7.9;293.1068_34.9;295.1188_17.4;297.0995_15.1;305.1055_15.7;307.1581_12.1;309.1361_66.6;310.144_6.5;313.1323_13.3;317.1422_253.7;318.145_34.9;319.1196_15.5;322.1386_7.1;335.1526_999.0;336.1559_174.4 39 74 977 977_CNP0140737 0.9033180396645789 0.9036602985079172 InChI=1S/C19H22O7/c1-8-4-11(25-17(22)18(3)6-23-18)13-9(2)16(21)26-15(13)14-10(8)5-12(20)19(14)7-24-19/h10-15,20H,1-2,4-7H2,3H3 460.0;708.0;808.0;1056.0;1592.0;696.0;820.0;720.0;820.0;796.0;1244.0;820.0;460.0;1256.0;1168.0;1144.0;1068.0;796.0;360.0;1044.0;1492.0;1404.0;696.0;708.0;1056.0;1156.0;1392.0;348.0;1492.0;708.0;808.0;1592.0;808.0;708.0;696.0;796.0 2 87.0442:C1([C])([C]O1)[C]=O;149.0584:[C](=[C])[C][C][C]1C(=[C])C(=O)O[C]1;221.0482:C1(=[C])[C]([C]OC(C2([C])[C]O2)=O)[C]([C])OC1=O;225.0795:C1(=[C])[C]([C]([C])OC(C2([C])[C]O2)=O)[C]OC1=O;243.0893:C1(=[C])[C][C][C]2C(=[C])C(=O)O[C]2[C]3[C]1[C][C]C43[C]O4;245.1204:C1(=[C])[C][C][C]2C(=[C])C(=O)O[C]2[C]3[C]1[C][C]C43[C]O4;246.1242:C1(=[C])[C][C][C]2C(=[C])C(=O)O[C]2[C]3[C]1[C][C]C43[C]O4;247.1012:C(=[C])([C])[C]1[C][C](C2([C]O2)[C]1[C]3[C]C(=[C])C(=O)O3)[O];259.0488:C1(=[C])[C][C]([C]2C(=[C])C(=O)O[C]2[C]([C]1)[C]3[C]O3)O[C]=O;259.0996:C1(=[C])[C][C]([C]2C(=[C])C(=O)O[C]2[C]3[C]1[C][C]C43[C]O4)[O];263.1314:C1(=[C])[C][C][C]2C(=[C])C(=O)O[C]2[C]3[C]1[C][C](C43[C]O4)[O];264.1341:C1(=[C])[C][C]([C]([C]=[C])[C][C]2[C]1[C][C](C32[C]O3)[O])O[C]=O;273.1154:C1(=[C])[C][C]([C][C][C]2[C]1[C][C]C32[C]O3)OC(C4([C])[C]O4)=O;274.073:C1(=[C])[C][C]([C]2C(=[C])C(=O)O[C]2[C]([C]1[C])[C]3[C]O3)O[C]=O;274.1198:C1(=[C])[C][C]([C][C][C]2[C]1[C][C]C32[C]O3)OC(C4([C])[C]O4)=O;275.0946:C1(=[C])[C][C]([C]2C(=[C])C(=O)O[C]2[C][C]1)OC(C3([C])[C]O3)=O;277.1104:C1(=[C])[C][C]([C]2C(=[C])C(=O)O[C]2[C]3[C]1[C][C](C43[C]O4)[O])[O];279.0909:C1(=[C])[C]([C]([C])O[C]=O)[C]([C]2[C][C][C](C32[C]O3)[O])OC1=O;281.1418:C(=[C])([C][C]([C])OC(C1([C])[C]O1)=O)[C][C]C2([C]O2)[C]([C])[O];283.1224:[C]1[C][C](C2([C]O2)[C]1[C]([C][C]([C])OC(C3([C])[C]O3)=O)[O])[O];291.1258:C1(=[C])[C][C]([C]2C(=[C])C(=O)O[C]2[C][C]1[C])OC(C3([C])[C]O3)=O;292.1264:C1(=[C])[C][C]([C][C][C]2[C]1[C][C](C32[C]O3)[O])OC(C4([C])[C]O4)=O;293.1068:C1(=[C])[C][C]([C][C]([C]2[C]1[C][C](C32[C]O3)[O])[O])OC([C]4[C]O4)=O;295.1188:C1(=[C])[C][C]([C][C]([C]2[C]1[C][C](C32[C]O3)[O])[O])OC([C]4[C]O4)=O;297.0995:[C]1[C][C](C2([C]O2)[C]1[C]([C][C]OC(C3([C])[C]O3)=O)O[C]=O)[O];305.1055:C1(=[C])[C][C]([C]2C(=[C])C(=O)O[C]2[C]3[C]1[C][C](C43[C]O4)[O])O[C]=O;307.1581:C(=[C])([C][C]([C][C]=[C])OC(C1([C])[C]O1)=O)[C][C]C2([C]O2)[C]([C])[O];309.1361:C1(=[C])[C][C]([C][C]([C]2[C]1[C][C](C32[C]O3)[O])[O])OC(C4([C])[C]O4)=O;310.144:C1(=[C])[C][C]([C][C]([C]2[C]1[C][C](C32[C]O3)[O])[O])OC(C4([C])[C]O4)=O;313.1323:[C]1[C][C](C2([C]O2)[C]1[C]([C][C]([C])OC(C3([C])[C]O3)=O)O[C]=O)[O];317.1422:C1(=[C])[C][C]([C]([C]=[C])[C][C]2[C]1[C][C](C32[C]O3)[O])OC(C4([C])[C]O4)=O;318.145:C1(=[C])[C][C]([C]([C]=[C])[C][C]2[C]1[C][C](C32[C]O3)[O])OC(C4([C])[C]O4)=O;319.1196:C1(=[C])[C][C]([C]2C(=[C])C(=O)O[C]2[C]([C]1)[C]3[C]O3)OC(C4([C])[C]O4)=O;322.1386:C1(=[C])[C][C]([C]2C(=[C])C(=O)O[C]2[C][C]1[C][C][O])OC(C3([C])[C]O3)=O;335.1526:C1(=[C])[C][C]([C]([C]=[C])[C]([C]2[C]1[C][C](C32[C]O3)[O])[O])OC(C4([C])[C]O4)=O;336.1559:C1(=[C])[C][C]([C]([C]=[C])[C]([C]2[C]1[C][C](C32[C]O3)[O])[O])OC(C4([C])[C]O4)=O 362.136553044 CNP0160014 C19H22O7 87.0442:[C4H5O2+H]+H+;149.0584:[C9H9O2]+;221.0482:[C11H11O5-2H]+;225.0795:[C11H12O5]+H+;243.0893:[C15H16O3-H]+;245.1204:[C15H16O3]+H+;246.1242:[C15H16O3+H]+H+;247.1012:[C14H16O4-H]+;259.0488:[C14H13O5-2H]+;259.0996:[C15H16O4-H]+;263.1314:[C15H17O4+H]+H+;264.1341:[C15H17O4+2H]+H+;273.1154:[C16H18O4-H]+;274.073:[C15H15O5-H]+;274.1198:[C16H18O4]+;275.0946:[C15H16O5-H]+;277.1104:[C15H17O5]+;279.0909:[C14H15O6]+;281.1418:[C15H19O5+H]+H+;283.1224:[C14H18O6]+H+;291.1258:[C16H18O5]+H+;292.1264:[C16H20O5]+;293.1068:[C15H17O6]+;295.1188:[C15H17O6+H]+H+;297.0995:[C14H16O7]+H+;305.1055:[C16H17O6]+;307.1581:[C17H21O5+H]+H+;309.1361:[C16H20O6]+H+;310.144:[C16H20O6+H]+H+;313.1323:[C15H18O7+2H]+H+;317.1422:[C18H22O5-H]+;318.145:[C18H22O5]+;319.1196:[C17H18O6]+H+;322.1386:[C17H20O6+H]+H+;335.1526:[C18H22O6]+H+;336.1559:[C18H22O6+H]+H+ UHFFFAOYSA HQZJODBJOBTCPI 663.1676681077716 87.0442_7.0;149.0584_7.8;221.0482_13.8;225.0795_7.5;243.0893_6.3;245.1204_126.9;246.1242_17.4;247.1012_10.0;259.0488_7.3;259.0996_7.6;263.1314_174.4;264.1341_13.5;273.1154_50.7;274.073_25.4;274.1198_7.8;275.0946_39.6;277.1104_25.4;279.0909_10.6;281.1418_117.3;283.1224_6.5;291.1258_65.0;292.1264_7.9;293.1068_34.9;295.1188_17.4;297.0995_15.1;305.1055_15.7;307.1581_12.1;309.1361_66.6;310.144_6.5;313.1323_13.3;317.1422_253.7;318.145_34.9;319.1196_15.5;322.1386_7.1;335.1526_999.0;336.1559_174.4 36 74 977 977_CNP0160014 0.9004762593570167 0.9007946523000816 InChI=1S/C19H22O7/c1-9-6-15(22)16(24-11(3)20)18(5)8-19(25-12(4)21)14(7-13(9)18)10(2)17(23)26-19/h6,13,16H,7-8H2,1-5H3 696.0;1639.0;796.0;1256.0;1668.0;820.0;720.0;820.0;1044.0;1392.0;820.0;696.0;796.0;1256.0;920.0;1156.0;820.0;720.0;1044.0;1520.0;1656.0;1592.0;1180.0;696.0;1404.0;796.0;796.0;696.0;1392.0;708.0;1404.0;1072.0;1604.0;1856.0;808.0;708.0;360.0;960.0 2 87.0442:[C]([C])O[C][C]=O;149.0584:C1([C])=[C]C([C](C([C])([C])[C]1)[O])=O;225.0795:C([C])(=O)O[C](C([C])=O)[C]([C])[C][C]OC([C])=O;243.0893:C1([C])=[C]C([C]C2([C])[C][C]3C([C][C]12)=C([C])C(=O)O3)=O;245.1204:C1([C])=[C]C([C]C2([C])[C][C]3C([C][C]12)=C([C])C(=O)O3)=O;246.1242:C1([C])=[C]C([C]C2([C])[C][C]3C([C][C]12)=C([C])C(=O)O3)=O;247.1012:[C](=[C])[C]1[C]C2=C([C])C(=O)OC2([C][C]1[C])OC([C])=O;256.0619:C([C])(=O)O[C]([C]=O)[C]([C])[C][C](OC([C])=O)O[C]=O;259.0996:C1([C])=[C]C([C](C2([C])[C][C]3C([C][C]12)=C([C])C(=O)O3)[O])=O;263.1314:C([C])(=[C])[C]1[C]C2=C([C])C(=O)OC2([C][C]1[C])OC([C])=O;264.1341:C([C])(=[C])[C]1[C]C2=C([C])C(=O)OC2([C][C]1[C])OC([C])=O;273.1154:C([C])(=[C])[C]1[C]C2=C([C])C(=O)OC2([C]C1([C])[C])OC([C])=O;274.073:C1([C])=[C]C([C](C2([C])[C]C3(C([C][C]12)=C([C])C(=O)O3)[O])[O])=O;274.1198:C([C])(=[C])[C]1[C]C2=C([C])C(=O)OC2([C]C1([C])[C])OC([C])=O;275.0946:C1([C])=[C]C([C](C2([C])[C]C3(C([C][C]12)=C([C])C(=O)O3)[O])[O])=O;277.1104:C1([C])=[C]C([C](C2([C])[C]C3(C([C][C]12)=C([C])C(=O)O3)[O])[O])=O;279.0909:C([C])(=O)O[C]C1([C])[C]C2(C([C][C]1)=[C]C(=O)O2)OC([C])=O;281.1418:[C]([C])[C]1[C]C2=C([C])C(=O)OC2([C]C1([C])[C][O])OC([C])=O;283.0844:[C]([C])C(=O)O[C]([C][C]([C])[C]([C]=O)OC([C])=O)OC([C])=O;283.1224:C1([C])=C([C][C][C]([C])[C]OC([C])=O)[C](OC([C])=O)OC1=O;289.149:C1([C])=[C]C([C]C2([C])[C][C](C([C][C]12)=C([C])[C]=O)OC([C])=O)=O;291.1258:C([C])(=[C][C]=O)[C]1[C]C2=C([C])C(=O)OC2([C][C]1[C])OC([C])=O;291.1659:C([C])(=[C])[C]1[C]C(=[C][C])[C]([C]C1([C])[C]OC([C])=O)OC([C])=O;292.1264:C([C])(=[C][C]=O)[C]1[C]C2=C([C])C(=O)OC2([C][C]1[C])OC([C])=O;293.1068:C1([C])=C2[C][C]C([C])([C]C2(OC([C])=O)OC1=O)[C]OC([C])=O;295.1188:C1([C])=C2[C][C]C([C])([C]C2(OC([C])=O)OC1=O)[C]OC([C])=O;297.0995:[C]([C])=[C]C([C]([C]([C])[C][C](OC([C])=O)O[C]=O)OC([C])=O)=O;305.1055:[C]1=[C]C([C](C2([C])[C]C3(C([C][C]12)=C([C])C(=O)O3)OC([C])=O)[O])=O;307.1581:C([C])(=[C])[C]1[C]C(=[C][C])C([C]C1([C])[C]OC([C])=O)(OC([C])=O)[O];309.1361:C1([C])=[C]C([C](C2([C])[C]C([C][C][C]12)(OC([C])=O)[O])OC([C])=O)=O;309.1729:C([C])(=[C])[C]1[C]C(=[C][C])C([C]C1([C])[C]OC([C])=O)(OC([C])=O)[O];310.144:[C]([C])[C]([C]C1=C([C])C(=O)O[C]1OC([C])=O)[C]([C])[C]OC([C])=O;317.1422:C1([C])=[C]C([C](C2([C])[C][C](C([C][C]12)=[C][C])OC([C])=O)OC([C])=O)=O;318.145:C1([C])=[C]C([C](C2([C])[C][C](C([C][C]12)=[C][C])OC([C])=O)OC([C])=O)=O;319.1196:C1([C])=[C]C([C](C2([C])[C]C3(C([C][C]12)=C([C])C(=O)O3)OC([C])=O)[O])=O;322.1386:[C]([C])[C]1[C]C2=C([C])C(=O)OC2([C]C1([C])[C]OC([C])=O)OC([C])=O;335.1526:C([C])(=[C])[C]1[C]C2=C([C])C(=O)OC2([C]C1([C])[C]OC([C])=O)OC([C])=O;336.1559:C([C])(=[C])[C]1[C]C2=C([C])C(=O)OC2([C]C1([C])[C]OC([C])=O)OC([C])=O 362.136553044 CNP0268912 C19H22O7 87.0442:[C4H4O2+2H]+H+;149.0584:[C9H11O2-2H]+;225.0795:[C11H13O5]+;243.0893:[C15H16O3-H]+;245.1204:[C15H16O3]+H+;246.1242:[C15H16O3+H]+H+;247.1012:[C14H15O4]+;256.0619:[C11H12O7]+;259.0996:[C15H16O4-H]+;263.1314:[C15H18O4]+H+;264.1341:[C15H18O4+H]+H+;273.1154:[C16H19O4-2H]+;274.073:[C15H16O5-2H]+;274.1198:[C16H19O4-H]+;275.0946:[C15H16O5-H]+;277.1104:[C15H16O5]+H+;279.0909:[C14H15O6]+;281.1418:[C15H18O5+2H]+H+;283.0844:[C13H15O7]+;283.1224:[C14H16O6+2H]+H+;289.149:[C17H19O4+H]+H+;291.1258:[C16H18O5]+H+;291.1659:[C17H22O4]+H+;292.1264:[C16H18O5+H]+H+;293.1068:[C15H18O6-H]+;295.1188:[C15H18O6]+H+;297.0995:[C14H16O7]+H+;305.1055:[C16H16O6]+H+;307.1581:[C17H22O5]+H+;309.1361:[C16H19O6+H]+H+;309.1729:[C17H22O5+2H]+H+;310.144:[C16H19O6+2H]+H+;317.1422:[C18H22O5-H]+;318.145:[C18H22O5]+;319.1196:[C17H19O6]+;322.1386:[C17H21O6]+H+;335.1526:[C18H22O6]+H+;336.1559:[C18H22O6+H]+H+ UHFFFAOYSA HULPKUPHSMPFGY 661.0646611300278 87.0442_7.0;149.0584_7.8;225.0795_7.5;243.0893_6.3;245.1204_126.9;246.1242_17.4;247.1012_10.0;256.0619_12.8;259.0996_7.6;263.1314_174.4;264.1341_13.5;273.1154_50.7;274.073_25.4;274.1198_7.8;275.0946_39.6;277.1104_25.4;279.0909_10.6;281.1418_117.3;283.0844_7.0;283.1224_6.5;289.149_6.3;291.1258_65.0;291.1659_12.4;292.1264_7.9;293.1068_34.9;295.1188_17.4;297.0995_15.1;305.1055_15.7;307.1581_12.1;309.1361_66.6;309.1729_17.4;310.144_6.5;317.1422_253.7;318.145_34.9;319.1196_15.5;322.1386_7.1;335.1526_999.0;336.1559_174.4 38 74 977 977_CNP0268912 0.9007661818403822 0.898966893995884 InChI=1S/C19H22O7/c1-5-19-6-12(25-16(21)9(2)7-20)13-10(3)18(23)26-15(13)14(19)11(4)17(22)24-8-19/h5,10,12-15,20H,1-2,4,6-8H2,3H3 460.0;708.0;808.0;1492.0;796.0;796.0;1280.0;1080.0;1080.0;708.0;1256.0;1056.0;460.0;1256.0;1044.0;1156.0;1044.0;1056.0;360.0;696.0;1504.0;1156.0;1156.0;708.0;1616.0;708.0;896.0;1156.0;1504.0;348.0;1492.0;708.0;808.0;808.0;708.0;808.0;1256.0 2 87.0442:C(=[C])([C][O])[C]=O;91.054:[C](=[C])[C]([C])[C][C]=[C];149.0584:[C](=[C])C1([C])[C]OC(C(=[C])[C]1)=O;225.0795:C(=[C])([C][O])C(=O)O[C]([C])[C]1[C]([C])C(=O)O[C]1;243.0893:[C](=[C])C12[C][C][C]([C]([C])[C]=O)[C][C]2C(=[C])C(=O)O[C]1;245.1204:[C](=[C])C12[C][C][C]([C]([C])[C]=O)[C][C]2C(=[C])C(=O)O[C]1;246.1242:[C](=[C])C12[C][C][C]([C]([C])[C]=O)[C][C]2C(=[C])C(=O)O[C]1;247.1012:[C](=[C])C12[C][C][C]3[C]C(=O)O[C]3[C]2C(=[C])C(=O)O[C]1;257.0817:[C](=[C])C12[C][C]([C][C][C]2C(=[C])C(=O)O[C]1)OC([C]=[C])=O;259.0996:[C](=[C])C12[C][C]([C][C][C]2C(=[C])C(=O)O[C]1)OC([C]=[C])=O;263.1314:[C](=[C])C12[C][C][C]3[C]([C])C(=O)O[C]3[C]2C(=[C])C(=O)O[C]1;264.1341:[C](=[C])C1([C][C]([C]2[C]([C])C(=O)O[C]2[C]1)OC([C]=[C])=O)[C];273.1154:[C](=[C])[C]1[C][C]([C]2[C]([C])C(=O)O[C]2[C]1[C]=[C])OC([C]=[C])=O;274.073:[C](=[C])C12[C][C]([C][C]([C]2C(=[C])C(=O)O[C]1)[O])OC([C]=[C])=O;274.1198:[C](=[C])[C]1[C][C]([C]2[C]([C])C(=O)O[C]2[C]1[C]=[C])OC([C]=[C])=O;275.0946:[C](=[C])C12[C][C]([C][C]([C]2C(=[C])C(=O)O[C]1)[O])OC([C]=[C])=O;277.1104:[C](=[C])C12[C][C]([C]3[C]([C])C(=O)O[C]3[C]2C(=[C])C(=O)O[C]1)[O];279.0909:[C]1([C])[C]2[C]([C][C]3[C]OC(C(=[C])[C]3[C]2OC1=O)=O)O[C]=O;281.1418:[C](=[C])[C]([C][C]([C][C]OC([C][C])=O)OC(C(=[C])[C][O])=O)[C];283.1224:C(=[C])([C][O])C(=O)O[C]1[C][C]([C][O])[C][C]2[C]1[C]([C])C(=O)O2;289.149:[C](=[C])C1([C][C]([C]2[C]([C])C(=O)O[C]2[C]1[C]=[C])OC([C]=[C])=O)[C];291.1258:[C](=[C])C12[C][C]([C][C][C]2C(=[C])C(=O)O[C]1)OC(C(=[C])[C][O])=O;291.1659:[C](=[C])[C]1[C][C]([C]([C]([C])[C]=O)[C][C]1[C]=[C])OC(C(=[C])[C][O])=O;292.1264:[C](=[C])C1([C][C]([C]2[C]([C])C(=O)O[C]2[C]1)OC(C(=[C])[C][O])=O)[C];293.1068:[C](=[C])C12[C][C]([C]3[C]C(=O)O[C]3[C]2C(=[C])C(=O)O[C]1)O[C]=O;295.1188:[C](=[C])C1([C][C]([C]2[C]C(=O)O[C]2[C]1)OC(C(=[C])[C][O])=O)[C][O];297.0995:C(=[C])([C][O])C(=O)O[C][C][C]([C]C(=[C])C(=O)[O])OC([C][C])=O;305.1055:[C](=[C])C12[C][C]([C]3[C]([C])C(=O)O[C]3[C]2C(=[C])C(=O)O[C]1)O[C]=O;307.1581:[C](=[C])C([C][C]([C][C][C])OC(C(=[C])[C][O])=O)([C]OC([C]=[C])=O)[C];309.1361:[C](=[C])C1([C][C]([C]2[C]([C])C(=O)O[C]2[C]1)OC(C(=[C])[C][O])=O)[C][O];310.144:[C](=[C])C1([C][C]([C]2[C]([C])C(=O)O[C]2[C]1)OC(C(=[C])[C][O])=O)[C][O];317.1422:[C](=[C])C1([C][C]([C]2[C]([C])C(=O)O[C]2[C]1[C]=[C])OC(C(=[C])[C][O])=O)[C];318.145:[C](=[C])C1([C][C]([C]2[C]([C])C(=O)O[C]2[C]1[C]=[C])OC(C(=[C])[C][O])=O)[C];319.1196:C(=[C])([C])C(=O)O[C]1[C][C]2[C]OC(C(=[C])[C]2[C]3[C]1[C]([C])C(=O)O3)=O;322.1386:[C](=[C])C1([C][C]([C]2[C]C(=O)O[C]2[C]1[C]=[C])OC(C(=[C])[C][O])=O)[C][O];335.1526:[C](=[C])C1([C][C]([C]2[C]([C])C(=O)O[C]2[C]1[C]=[C])OC(C(=[C])[C][O])=O)[C][O];336.1559:[C](=[C])C1([C][C]([C]2[C]([C])C(=O)O[C]2[C]1[C]=[C])OC(C(=[C])[C][O])=O)[C][O] 362.136553044 CNP0301095 C19H22O7 87.0442:[C4H5O2+H]+H+;91.054:[C7H8-H]+;149.0584:[C9H10O2-H]+;225.0795:[C11H14O5-H]+;243.0893:[C15H17O3-2H]+;245.1204:[C15H17O3]+;246.1242:[C15H17O3]+H+;247.1012:[C14H14O4]+H+;257.0817:[C15H15O4-2H]+;259.0996:[C15H15O4]+;263.1314:[C15H17O4+H]+H+;264.1341:[C15H17O4+2H]+H+;273.1154:[C16H17O4]+;274.073:[C15H15O5-H]+;274.1198:[C16H17O4]+H+;275.0946:[C15H15O5]+;277.1104:[C15H17O5]+;279.0909:[C14H14O6]+H+;281.1418:[C15H19O5+H]+H+;283.1224:[C14H17O6+H]+H+;289.149:[C17H19O4+H]+H+;291.1258:[C16H18O5]+H+;291.1659:[C17H20O4+2H]+H+;292.1264:[C16H20O5]+;293.1068:[C15H14O6+2H]+H+;295.1188:[C15H17O6+H]+H+;297.0995:[C14H15O7+H]+H+;305.1055:[C16H17O6]+;307.1581:[C17H21O5+H]+H+;309.1361:[C16H20O6]+H+;310.144:[C16H20O6+H]+H+;317.1422:[C18H22O5-H]+;318.145:[C18H22O5]+;319.1196:[C17H17O6+H]+H+;322.1386:[C17H19O6+2H]+H+;335.1526:[C18H22O6]+H+;336.1559:[C18H22O6+H]+H+ UHFFFAOYSA YWLGRTPMZJKCHR 659.7233272079104 87.0442_7.0;91.054_9.2;149.0584_7.8;225.0795_7.5;243.0893_6.3;245.1204_126.9;246.1242_17.4;247.1012_10.0;257.0817_23.8;259.0996_7.6;263.1314_174.4;264.1341_13.5;273.1154_50.7;274.073_25.4;274.1198_7.8;275.0946_39.6;277.1104_25.4;279.0909_10.6;281.1418_117.3;283.1224_6.5;289.149_6.3;291.1258_65.0;291.1659_12.4;292.1264_7.9;293.1068_34.9;295.1188_17.4;297.0995_15.1;305.1055_15.7;307.1581_12.1;309.1361_66.6;310.144_6.5;317.1422_253.7;318.145_34.9;319.1196_15.5;322.1386_7.1;335.1526_999.0;336.1559_174.4 37 74 977 977_CNP0301095 0.8992082413656648 0.8985041311443228 InChI=1S/C19H22O7/c1-5-10(2)6-11(3)18(24)26-19(4)15(20)8-12-7-14(17(22)23)25-9-13(12)16(19)21/h7-11H,5-6H2,1-4H3,(H,22,23) 696.0;708.0;796.0;1532.0;360.0;460.0;1244.0;1903.0;1803.0;1056.0;696.0;1256.0;960.0;960.0;1420.0;1715.0;1520.0;1320.0;1256.0;1056.0;1144.0;1320.0;1420.0;972.0;808.0;1072.0;708.0;1308.0;1408.0;1044.0;1072.0;1044.0;1044.0;348.0;448.0;1044.0;960.0 2 87.0442:[C]([C])([C])C(=O)[O];149.0584:C1([C])=[C]C([C]([C])C(C1=[C])=O)=O;219.016:C1=2[C]=C(C([O])=O)O[C]=C1C([C]([C])C([C]2)=O)=O;221.0482:C1=2[C]=C(C([O])=O)O[C]=C1C([C]([C])C([C]2)=O)=O;238.0512:C1([C]=C(C([O])=O)O[C]=C1C([C]([C])O[C]=O)=O)=[C];245.1204:[C]([C])[C]([C])[C][C]([C])C(=O)OC1([C])[C][C]=[C][C]C1=O;246.1242:[C]([C])[C]([C])[C][C]([C])C(=O)OC1([C])[C][C]=[C][C]C1=O;247.1012:[C]([C])[C][C]([C])C(=O)OC1([C])C([C]=[C]C(=[C])C1=O)=O;259.0488:[C]([C])([C])C(=O)OC1([C])C([C]=C2[C]=[C]O[C]=C2C1=O)=O;259.0996:[C]([C])([C])[C][C]([C])C(=O)OC1([C])C([C]=[C]C(=[C])C1=O)=O;263.1314:[C]([C])[C]([C])[C][C]([C])C(=O)OC1([C])C([C]=[C][C]C1=O)=O;264.1341:[C]([C])[C]([C])[C][C]([C])C(=O)OC1([C])C([C]=[C][C]C1=O)=O;273.1154:[C]([C])([C])[C][C]([C])C(=O)OC1([C])C([C]=C([C])C(=[C])C1=O)=O;273.1525:[C]([C])[C]([C])[C][C]([C])C(=O)OC1([C])[C][C]=C([C])C(=[C])C1=O;274.073:[C]([C])[C][C]([C])C(=O)OC1([C])C([C]=C([C])C(=[C][O])C1=O)=O;274.1198:[C]([C])([C])[C][C]([C])C(=O)OC1([C])C([C]=C([C])C(=[C])C1=O)=O;275.0946:[C]([C])([C])[C][C]([C])C(=O)OC1([C])C([C]=[C]C(=[C][O])C1=O)=O;277.1104:[C]([C])([C])[C][C]([C])C(=O)OC1([C])C([C]=[C]C(=[C][O])C1=O)=O;279.0909:[C]([C])([C])C(=O)O[C]([C])C(C1=[C]OC(=[C]C1=[C])C([O])=O)=O;281.1418:[C]([C])[C]([C])[C][C]([C])C(=O)OC([C])(C([C])=O)C([C]=[C][O])=O;282.1473:[C]([C])[C]([C])[C][C]([C])C(=O)OC([C])(C([C])=O)C([C]=[C][O])=O;289.149:[C]([C])[C]([C])[C][C]([C])C(=O)OC1([C])C([C]=C([C])C(=[C])C1=O)=O;291.1258:[C]([C])[C]([C])[C][C]([C])C(=O)OC1([C])C([C]=[C]C(=[C][O])C1=O)=O;291.1659:[C]([C])[C]([C])[C][C]([C])C(=O)OC1([C])C([C]=C([C])C(=[C])C1=O)=O;292.1264:[C]([C])[C]([C])[C][C]([C])C(=O)OC1([C])C([C]=[C]C(=[C][O])C1=O)=O;293.1068:[C]([C])[C][C]([C])C(=O)O[C]([C])C(C1=[C]OC(=[C][C]1)C([O])=O)=O;295.1188:[C]([C])[C]([C])[C][C]([C])C(=O)O[C]([C])C([C]=[C]O[C]C([O])=O)=O;305.1055:[C]([C])[C][C]([C])C(=O)O[C]([C])C(C1=[C]OC(=[C]C1=[C])C([O])=O)=O;307.1581:[C]([C])[C]([C])[C][C]([C])C(=O)OC1([C])C([C]=C([C])C(=[C][O])C1=O)=O;309.1361:[C]([C])[C]([C])[C][C]([C])C(=O)O[C]([C])C([C]=[C]OC(=[C])C([O])=O)=O;310.144:[C]([C])[C]([C])[C][C]([C])C(=O)O[C]([C])C([C]=[C]OC(=[C])C([O])=O)=O;317.1422:[C]([C])[C]([C])[C][C]([C])C(=O)OC1([C])C([C]=C2[C]=[C]O[C]=C2C1=O)=O;318.145:[C]([C])[C]([C])[C][C]([C])C(=O)OC1([C])C([C]=C2[C]=[C]O[C]=C2C1=O)=O;319.1196:[C]([C])([C])[C][C]([C])C(=O)O[C]([C])C(C1=[C]OC(=[C]C1=[C])C([O])=O)=O;322.1386:[C]([C])[C]([C])[C][C]([C])C(=O)O[C]([C])C(C1=[C]OC(=[C][C]1)C([O])=O)=O;335.1526:[C]([C])[C]([C])[C][C]([C])C(=O)O[C]([C])C(C1=[C]OC(=[C]C1=[C])C([O])=O)=O;336.1559:[C]([C])[C]([C])[C][C]([C])C(=O)O[C]([C])C(C1=[C]OC(=[C]C1=[C])C([O])=O)=O 362.136553044 CNP0379341 C19H22O7 87.0442:[C4H6O2]+H+;149.0584:[C9H6O2+2H]+H+;219.016:[C11H7O5]+;221.0482:[C11H7O5+H]+H+;238.0512:[C11H7O6+2H]+H+;245.1204:[C15H19O3-2H]+;246.1242:[C15H19O3-H]+;247.1012:[C14H15O4]+;259.0488:[C14H11O5]+;259.0996:[C15H17O4-2H]+;263.1314:[C15H19O4]+;264.1341:[C15H19O4]+H+;273.1154:[C16H18O4-H]+;273.1525:[C17H21O3]+;274.073:[C15H16O5-2H]+;274.1198:[C16H18O4]+;275.0946:[C15H17O5-2H]+;277.1104:[C15H17O5]+;279.0909:[C14H13O6+H]+H+;281.1418:[C15H20O5]+H+;282.1473:[C15H20O5+H]+H+;289.149:[C17H21O4]+;291.1258:[C16H20O5-H]+;291.1659:[C17H21O4+H]+H+;292.1264:[C16H20O5]+;293.1068:[C15H16O6]+H+;295.1188:[C15H20O6-H]+;305.1055:[C16H17O6]+;307.1581:[C17H21O5+H]+H+;309.1361:[C16H21O6]+;310.144:[C16H21O6]+H+;317.1422:[C18H20O5]+H+;318.145:[C18H20O5+H]+H+;319.1196:[C17H19O6]+;322.1386:[C17H21O6]+H+;335.1526:[C18H22O6]+H+;336.1559:[C18H22O6+H]+H+ UHFFFAOYSA GIDMWMOVOCXADR 659.3837202099451 87.0442_7.0;149.0584_7.8;219.016_6.8;221.0482_13.8;238.0512_25.4;245.1204_126.9;246.1242_17.4;247.1012_10.0;259.0488_7.3;259.0996_7.6;263.1314_174.4;264.1341_13.5;273.1154_50.7;273.1525_17.4;274.073_25.4;274.1198_7.8;275.0946_39.6;277.1104_25.4;279.0909_10.6;281.1418_117.3;282.1473_17.4;289.149_6.3;291.1258_65.0;291.1659_12.4;292.1264_7.9;293.1068_34.9;295.1188_17.4;305.1055_15.7;307.1581_12.1;309.1361_66.6;310.144_6.5;317.1422_253.7;318.145_34.9;319.1196_15.5;322.1386_7.1;335.1526_999.0;336.1559_174.4 37 74 977 977_CNP0379341 0.8723331686824082 0.8981151507026154 InChI=1S/C19H22O7/c1-8-12-6-7-19(5,23)14(12)16-13(9(2)18(22)26-16)17(25-11(4)21)15(8)24-10(3)20/h6-7,13-17,23H,2H2,1,3-5H3 708.0;1156.0;808.0;1256.0;1320.0;796.0;1520.0;820.0;720.0;820.0;1056.0;1256.0;820.0;920.0;1504.0;1056.0;920.0;1068.0;820.0;720.0;1144.0;1756.0;1868.0;920.0;696.0;708.0;696.0;1156.0;1392.0;708.0;1520.0;708.0;808.0;1856.0;808.0;708.0;360.0;1256.0 2 87.0442:C([C])(=O)O[C][C];149.0584:[C]1=[C]C(=C([C])[C][O])[C]C1([C])[O];225.0795:[C]([C])[C]([C]([C]1C(=[C])C(=O)O[C]1)OC([C])=O)[O];239.0628:C1(=[C])[C]([C]OC1=O)[C]([C]OC([C])=O)OC([C])=O;243.0673:[C]1=[C][C][C]([C]2[C](C(=[C])C(=O)O2)[C]OC([C])=O)[C]1[C];243.0893:[C]1=[C]C2=C([C])[C][C][C]3C(=[C])C(=O)O[C]3[C]2C1([C])[O];245.1204:[C]1=[C]C2=C([C])[C][C][C]3C(=[C])C(=O)O[C]3[C]2C1([C])[O];246.1242:[C]1=[C]C2=C([C])[C][C][C]3C(=[C])C(=O)O[C]3[C]2C1([C])[O];247.1012:[C]1=[C]C(=[C][C])[C]([C]2[C](C(=[C])C(=O)O2)[C][O])C1([C])[O];257.0817:[C]=[C]C1=C([C])[C][C]([C]2C(=[C])C(=O)O[C]2[C]1)OC([C])=O;259.0996:[C]1=[C]C2=C([C])[C]([C][C]3C(=[C])C(=O)O[C]3[C]2C1([C])[O])[O];263.1314:[C]1=[C]C2=C([C])[C]([C][C]3C(=[C])C(=O)O[C]3[C]2C1([C])[O])[O];264.1341:[C]1=[C]C(=[C][C])[C]([C]([C]([C]=[C])[C]OC([C])=O)[O])C1([C])[O];273.1154:[C]1=[C]C(=[C][C])[C]([C]2[C](C(=[C])C(=O)O2)[C]OC([C])=O)[C]1[C];274.073:[C]1=[C]C2=C([C])[C]([C]([C]3C(=[C])C(=O)O[C]3[C]2C1([C])[O])[O])[O];274.1198:[C]1=[C]C2=C([C])[C]([C]([C][C][C]2[C]1[C])OC([C])=O)OC([C])=O;275.0946:[C]1=[C]C2=C([C])[C]([C]([C]3C(=[C])C(=O)O[C]3[C]2C1([C])[O])[O])[O];277.1104:[C]1=[C]C2=C([C])[C]([C]([C]3C(=[C])C(=O)O[C]3[C]2C1([C])[O])[O])[O];279.0909:C1(=[C])[C]2[C]([C][C]=[C][C]([C]2OC([C])=O)OC([C])=O)OC1=O;281.1418:C([C])(=C([C])[C]C([C])([C])[O])[C]([C]([C])OC([C])=O)OC([C])=O;282.1473:C1([C])=[C][C]([C][C][C]([C]1OC([C])=O)OC([C])=O)C([C])([C])[O];289.149:[C]1=[C]C2=C([C])[C][C]([C]3C(=[C])C(=O)O[C]3[C]2[C]1[C])OC([C])=O;291.1258:[C]1=[C]C(=[C][C])[C]([C]2[C](C(=[C])C(=O)O2)[C]OC([C])=O)C1([C])[O];292.1264:[C]1=[C]C2=C([C])[C]([C]([C][C][C]2C1([C])[O])OC([C])=O)OC([C])=O;293.1068:C1([C])=[C][C][C]2[C](C(=[C])C(=O)O2)[C]([C]1OC([C])=O)OC([C])=O;295.1188:[C]1=[C]C2=[C][C]([C]([C][C]([C]2C1([C])[O])[O])OC([C])=O)OC([C])=O;297.0995:[C](=[C])C(=O)O[C]([C][C]([C]OC([C])=O)OC([C])=O)[C][C]([C])[O];305.1055:[C]1=[C]C2=[C][C]([C]([C]3C(=[C])C(=O)O[C]3[C]2C1([C])[O])OC([C])=O)[O];307.1581:[C]1=[C]C2=C([C])[C]([C]([C]([C])[C][C]2C1([C])[O])OC([C])=O)OC([C])=O;309.1361:[C]1=[C]C2=C([C])[C]([C]([C][C]([C]2C1([C])[O])[O])OC([C])=O)OC([C])=O;310.144:[C]1=[C]C2=C([C])[C]([C]([C][C]([C]2C1([C])[O])[O])OC([C])=O)OC([C])=O;313.1323:C1(=[C])[C]([C]([C]C([C])([C])[O])OC1=O)[C]([C]OC([C])=O)OC([C])=O;317.1422:[C]1=[C]C2=C([C])[C]([C]([C]([C]=[C])[C][C]2C1([C])[O])OC([C])=O)OC([C])=O;318.145:[C]1=[C]C2=C([C])[C]([C]([C]([C]=[C])[C][C]2C1([C])[O])OC([C])=O)OC([C])=O;319.1196:[C]1=[C]C2=C([C])[C]([C]([C]3C(=[C])C(=O)O[C]3[C]2C1([C])[O])OC([C])=O)[O];322.1386:[C]1=[C]C2=[C][C]([C]([C]([C]=[C])[C]([C]2C1([C])[O])[O])OC([C])=O)OC([C])=O;335.1526:[C]1=[C]C2=C([C])[C]([C]([C]([C]=[C])[C]([C]2C1([C])[O])[O])OC([C])=O)OC([C])=O;336.1559:[C]1=[C]C2=C([C])[C]([C]([C]([C]=[C])[C]([C]2C1([C])[O])[O])OC([C])=O)OC([C])=O 362.136553044 CNP0425536 C19H22O7 87.0442:[C4H5O2+H]+H+;149.0584:[C9H11O2-2H]+;225.0795:[C11H12O5]+H+;239.0628:[C11H12O6-H]+;243.0673:[C14H13O4-2H]+;243.0893:[C15H16O3-H]+;245.1204:[C15H16O3]+H+;246.1242:[C15H16O3+H]+H+;247.1012:[C14H15O4]+;257.0817:[C15H15O4-2H]+;259.0996:[C15H16O4-H]+;263.1314:[C15H16O4+2H]+H+;264.1341:[C15H18O4+H]+H+;273.1154:[C16H16O4]+H+;274.073:[C15H16O5-2H]+;274.1198:[C16H18O4]+;275.0946:[C15H16O5-H]+;277.1104:[C15H16O5]+H+;279.0909:[C14H13O6+H]+H+;281.1418:[C15H19O5+H]+H+;282.1473:[C15H19O5+2H]+H+;289.149:[C17H18O4+2H]+H+;291.1258:[C16H18O5]+H+;292.1264:[C16H20O5]+;293.1068:[C15H16O6]+H+;295.1188:[C15H17O6+H]+H+;297.0995:[C14H17O7]+;305.1055:[C16H16O6]+H+;307.1581:[C17H20O5+2H]+H+;309.1361:[C16H20O6]+H+;310.144:[C16H20O6+H]+H+;313.1323:[C15H18O7+2H]+H+;317.1422:[C18H22O5-H]+;318.145:[C18H22O5]+;319.1196:[C17H19O6]+;322.1386:[C17H19O6+2H]+H+;335.1526:[C18H22O6]+H+;336.1559:[C18H22O6+H]+H+ UHFFFAOYSA OTCUCZKFUJDMQL 659.0982597853889 87.0442_7.0;149.0584_7.8;225.0795_7.5;239.0628_7.1;243.0673_6.8;243.0893_6.3;245.1204_126.9;246.1242_17.4;247.1012_10.0;257.0817_23.8;259.0996_7.6;263.1314_174.4;264.1341_13.5;273.1154_50.7;274.073_25.4;274.1198_7.8;275.0946_39.6;277.1104_25.4;279.0909_10.6;281.1418_117.3;282.1473_17.4;289.149_6.3;291.1258_65.0;292.1264_7.9;293.1068_34.9;295.1188_17.4;297.0995_15.1;305.1055_15.7;307.1581_12.1;309.1361_66.6;310.144_6.5;313.1323_13.3;317.1422_253.7;318.145_34.9;319.1196_15.5;322.1386_7.1;335.1526_999.0;336.1559_174.4 38 74 977 977_CNP0425536 0.9039532605635714 0.8972645485744686 InChI=1S/C20H18N4O3/c1-27-20(26)13-7-3-5-9-16(13)24-18(15-10-11-17(21)22-15)23-14-8-4-2-6-12(14)19(24)25/h2-9,15H,10-11H2,1H3,(H2,21,22) 653.0;753.0;753.0;1553.0;610.0;970.0;1070.0;1761.0;970.0;970.0;1757.0;970.0;918.0;1018.0;1857.0;1804.0;1421.0;1321.0;1113.0;1201.0;1101.0;1201.0;961.0;1013.0;1061.0;1013.0;1001.0;1571.0;2648.0;1877.0;1877.0;1191.0;1144.0;1224.0;1496.0;1671.0;1684.0;753.0;1213.0;1596.0;1549.0;1771.0;2241.0;1303.0;1396.0;753.0;753.0 2 91.054:[c]1[c][c]c([c][c]1)[c];149.0584:[c]1[c][c]c(c([c]1)-[n])C(=O)O[C];221.0482:[c]1[c][c]c([c][c]1)c(n-c2[c][c][c][c]c2[C]=O)=O;225.0795:[c]1[c][c]c(c([c]1)-nc([C]2[C][C]C(=[N])[N]2)[n])[C]=O;227.1099:[c]1[c][c]c(c([c]1)-n[c][C]2[C][C]C(=[N])[N]2)[C]O[C];238.0512:[c]1[c][c]c([c][c]1)c(n-c2[c][c][c][c]c2C(=O)[O])=O;239.0628:[c]1[c][c]c([c][c]1)c(n-c2[c][c][c][c]c2C(=O)[O])=O;243.0673:[c]1[c][c]c(c([c]1)-n([c][C][N][C]=[N])c=O)C(=O)O[C];243.0893:[c]1[c][c]c(c([c]1)-nc([C]2[C][C]C(=[N])[N]2)[n])C(=O)[O];245.1204:[c]1[c][c]c(c([c]1)-n[c][C]2[C][C]C(=[N])[N]2)C(=O)O[C];246.1242:[c]1[c][c]c(c([c]1)-n[c][C]2[C][C]C(=[N])[N]2)C(=O)O[C];247.1012:[c]1[c][c]c(c([c]1)-n([c][C][N][C]=[N])c=O)C(=O)O[C];255.1055:[c]1[c][c]c(c([c]1)-n([c][C]2[C][C]C(=[N])[N]2)[c])C(=O)O[C];256.0619:[c]1[c][c]c(c([c]1)-n([c][C]2[C][C]C(=[N])[N]2)c=O)C(=O)[O];257.0817:[c]1[c][c]c(c([c]1)-n([c][C]2[C][C]C(=[N])[N]2)c=O)C(=O)[O];259.0488:[c]1[c][c]c2c([c]1)nc([C])n(-c3[c][c][c][c]c3[C]=O)c2=O;259.0996:[c]1[c][c]c2c([c]1)nc([C][C][C])n(-c3[c][c][c][c][c]3)c2=O;263.1314:[c]1[c][c]c2c([c]1)nc([C][C][C])n(-c3[c][c][c][c][c]3)c2=O;264.1341:[c]1[c][c]c2c([c]1)nc([C][C][C])n(-c3[c][c][c][c][c]3)c2=O;273.1154:[c]1[c][c]c(c([c]1)-n([c][C]2[C][C]C(=[N])[N]2)c=O)C(=O)O[C];274.073:[c]1[c][c]c2c([c]1)nc([C][C])n(-c3[c][c][c][c]c3[C]=O)c2=O;274.1198:[c]1[c][c]c(c([c]1)-n([c][C]2[C][C]C(=[N])[N]2)c=O)C(=O)O[C];275.0946:[c]1[c][c]c2c([c]1)nc([C][C])n(-c3[c][c][c][c]c3[C]=O)c2=O;277.1104:[c]1[c][c]c2c([c]1)nc([C]([C][C])[N])n(-c3[c][c][c][c][c]3)c2=O;279.0909:[c]1[c][c]c([c][c]1)c(n(-c2[c][c][c][c]c2C(=O)O[C])[c][C])=O;281.1418:[c]([c][c])[c][c]-n1c([C]2[C][C]C(=[N])[N]2)nc([c][c])c([c])c1=O;283.0844:[c]1[c][c]c(c([c]1)-n2c([C]([C][C])[N])n[c][c]c2=O)C(=O)O[C];283.1224:[c]1[c][c]c(c([c]1)-nc([C]2[C][C]C(=[N])[N]2)n[c][c])C(=O)O[C];289.149:[c]1[c][c]c2c([c]1)nc([C]3[C][C]C(=[N])[N]3)n(-c4[c][c][c][c][c]4)[c]2;291.1258:[c]1[c][c]c2c([c]1)nc([C][N]C([C])=[N])n(-c3[c][c][c][c][c]3)c2=O;292.1264:[c]1[c][c]c2c([c]1)nc([C]3[C][C]C(=[N])[N]3)n(-[c][c][c][c][c])c2=O;293.1068:[c]1[c][c]c2c([c]1)nc([C][N])n(-c3[c][c][c][c]c3C(=O)O[C])[c]2;295.1188:[c]1[c][c]c([c][c]1)c(n(-c2[c][c][c][c]c2C(=O)O[C])[c][C][N])=O;297.0995:[c]1[c][c]c(c([c]1)-n2c([C]3[C][C]C(=[N])[N]3)n[c][c]c2=O)C(=O)[O];305.1055:[c]1[c][c]c2c([c]1)nc([C][C])n(-c3[c][c][c][c]c3C(=O)O[C])c2=O;306.1287:[c]1[c][c]c2c([c]1)nc([C]([C][C])[N])n(-c3[c][c][c][c]c3[C]=O)c2=O;307.1581:[c]1[c][c]c2c([c]1)nc([C][C][C])n(-c3[c][c][c][c]c3C(=O)O[C])[c]2;309.1361:[c]1[c][c][c]c([c]1)nc([C][N][C]=[N])n-c2[c][c][c][c]c2C(=O)O[C];310.144:[c]1[c][c]c([c][c]1)c(n(-c2[c][c][c][c]c2C(=O)O[C])[c][C]([C])[N])=O;313.1323:[c]1[c][c]c(c([c]1)-n(c([C]2[C][C]C(=[N])[N]2)[n])c([c][c])=O)C(=O)O[C];317.1422:[c]1[c][c]c2c([c]1)nc([C]3[C][C]C(=[N])[N]3)n(-c4[c][c][c][c]c4[C]=O)[c]2;318.145:[c]1[c][c][c]c([c]1)nc([C]2[C][C]C(=[N])[N]2)n-c3[c][c][c][c]c3[C]O[C];319.1196:[c]1[c][c]c2c([c]1)nc([C][C][C])n(-c3[c][c][c][c]c3C(=O)O[C])c2=O;322.1386:[c]1[c][c]c2c([c]1)nc([C][C][C])n(-c3[c][c][c][c]c3C(=O)O[C])c2=O;335.1526:[c]1[c][c][c]c([c]1)nc([C]2[C][C]C(=[N])[N]2)n-c3[c][c][c][c]c3C(=O)O[C];336.1559:[c]1[c][c][c]c([c]1)nc([C]2[C][C]C(=[N])[N]2)n-c3[c][c][c][c]c3C(=O)O[C];337.1541:[c]1[c][c]c2c([c]1)nc([C]([C][C])[N])n(-c3[c][c][c][c]c3C(=O)O[C])c2=O 362.1378904360001 CNP0251492 C20H18N4O3 91.054:[C7H4+2H]+H+;149.0584:[C8H7NO2]+;221.0482:[C14H7NO2]+;225.0795:[C12H10N4O-H]+;227.1099:[C13H14N3O-H]+;238.0512:[C14H8NO3]+;239.0628:[C14H8NO3]+H+;243.0673:[C12H10N3O3-H]+;243.0893:[C12H11N4O2]+;245.1204:[C13H14N3O2]+H+;246.1242:[C13H14N3O2+H]+H+;247.1012:[C12H10N3O3+2H]+H+;255.1055:[C14H14N3O2-H]+;256.0619:[C13H11N3O3-H]+;257.0817:[C13H11N3O3]+;259.0488:[C16H8N2O2-H]+;259.0996:[C17H13N2O-2H]+;263.1314:[C17H13N2O+H]+H+;264.1341:[C17H13N2O+2H]+H+;273.1154:[C14H14N3O3]+H+;274.073:[C17H10N2O2]+;274.1198:[C14H14N3O3+H]+H+;275.0946:[C17H10N2O2]+H+;277.1104:[C17H14N3O]+H+;279.0909:[C17H12NO3]+H+;281.1418:[C16H14N4O+2H]+H+;283.0844:[C15H13N3O3]+;283.1224:[C15H14N4O2]+H+;289.149:[C18H15N4+H]+H+;291.1258:[C17H13N4O+H]+H+;292.1264:[C17H15N4O]+H+;293.1068:[C17H13N3O2+H]+H+;295.1188:[C17H13N2O3+H]+H+;297.0995:[C15H11N4O3+H]+H+;305.1055:[C18H14N2O3-H]+;306.1287:[C18H13N3O2+2H]+H+;307.1581:[C19H16N2O2+2H]+H+;309.1361:[C17H14N4O2+2H]+H+;310.144:[C18H15N2O3+2H]+H+;313.1323:[C16H15N4O3+H]+H+;317.1422:[C19H14N4O+2H]+H+;318.145:[C19H18N4O]+;319.1196:[C19H16N2O3-H]+;322.1386:[C19H16N2O3+H]+H+;335.1526:[C19H18N4O2]+H+;336.1559:[C19H18N4O2+H]+H+;337.1541:[C19H17N3O3+H]+H+ UHFFFAOYSA YRDOREWIUUVFFE 658.4740298278019 91.054_9.2;149.0584_7.8;221.0482_13.8;225.0795_7.5;227.1099_17.4;238.0512_25.4;239.0628_7.1;243.0673_6.8;243.0893_6.3;245.1204_126.9;246.1242_17.4;247.1012_10.0;255.1055_14.0;256.0619_12.8;257.0817_23.8;259.0488_7.3;259.0996_7.6;263.1314_174.4;264.1341_13.5;273.1154_50.7;274.073_25.4;274.1198_7.8;275.0946_39.6;277.1104_25.4;279.0909_10.6;281.1418_117.3;283.0844_7.0;283.1224_6.5;289.149_6.3;291.1258_65.0;292.1264_7.9;293.1068_34.9;295.1188_17.4;297.0995_15.1;305.1055_15.7;306.1287_7.5;307.1581_12.1;309.1361_66.6;310.144_6.5;313.1323_13.3;317.1422_253.7;318.145_34.9;319.1196_15.5;322.1386_7.1;335.1526_999.0;336.1559_174.4;337.1541_17.4 47 74 977 977_CNP0251492 0.8375683455891707 0.8949802215928553 InChI=1S/C19H22O7/c1-7-12-6-13(24-10(4)20)8(2)14(12)18-15(9(3)19(23)26-18)16(22)17(7)25-11(5)21/h12-18,22H,1-3,6H2,4-5H3 696.0;708.0;808.0;1492.0;1044.0;696.0;1244.0;820.0;720.0;820.0;1056.0;1256.0;1156.0;1244.0;796.0;920.0;1504.0;1056.0;920.0;1056.0;796.0;696.0;1492.0;1404.0;920.0;696.0;1604.0;708.0;1056.0;1156.0;708.0;1492.0;708.0;808.0;1592.0;808.0;708.0;360.0;1256.0 2 87.0442:C([C])(=O)O[C][C];91.054:[C](=[C])[C]([C])[C][C]=[C];149.0584:[C](=[C])[C]1[C][C](C(=[C])[C]1)O[C]=O;225.0795:[C](=[C])[C]([C]([C]1C(=[C])C(=O)O[C]1)[O])OC([C])=O;243.0673:[C](=[C])[C]1[C][C](C(=[C])[C]1[C]2[C]C(=[C])C(=O)O2)O[C]=O;243.0893:C1(=[C])[C]2[C][C]C(=[C])[C]2[C]3[C](C(=[C])C(=O)O3)[C]([C]1)[O];245.1204:C1(=[C])[C]2[C][C]C(=[C])[C]2[C]3[C](C(=[C])C(=O)O3)[C]([C]1)[O];246.1242:C1(=[C])[C]2[C][C]C(=[C])[C]2[C]3[C](C(=[C])C(=O)O3)[C]([C]1)[O];247.1012:C1(=[C])[C]([C])[C]([C]=[C])[C]2[C](C(=[C])C(=O)O2)[C]([C]1[O])[O];256.0619:C1(=[C])[C][C]([C]=[C])[C]2[C](C(=[C])C(=O)O2)[C][C]1OC([C])=O;257.0817:C1(=[C])[C][C]([C]=[C])[C]2[C](C(=[C])C(=O)O2)[C][C]1OC([C])=O;259.0488:C1(=[C])[C][C]([C]=[C])[C]2[C](C(=[C])C(=O)O2)[C]([C]1O[C]=O)[O];259.0996:[C](=[C])[C]1[C][C](C(=[C])[C]1[C]2[C]C(=[C])C(=O)O2)OC([C])=O;263.1314:C1(=[C])[C]2[C][C](C(=[C])[C]2[C]3[C](C(=[C])C(=O)O3)[C]([C]1)[O])[O];264.1341:C1(=[C])[C]([C])[C]([C]=[C])[C]([C]([C]=[C])[C]([C]1OC([C])=O)[O])[O];273.1154:C1(=[C])[C]([C])[C]([C]=[C])[C]2[C](C(=[C])C(=O)O2)[C][C]1OC([C])=O;274.073:C1(=[C])[C]2[C][C](C(=[C])[C]2[C]3[C](C(=[C])C(=O)O3)[C]([C]1[O])[O])[O];274.1198:C(=[C])([C]1[C][C]C(=[C])[C]1[C]2[C]C(=[C])C(=O)O2)[C]OC([C])=O;275.0946:C1(=[C])[C][C]([C]=[C])[C]2[C](C(=[C])C(=O)O2)[C]([C]1OC([C])=O)[O];277.1104:C1(=[C])[C][C]([C]=[C])[C]2[C](C(=[C])C(=O)O2)[C]([C]1OC([C])=O)[O];281.1418:C(=[C])([C][C]C(=[C])[C]([C])OC([C])=O)[C]([C]([C])[O])OC([C])=O;283.1224:C1(=[C])[C]([C][C]OC([C])=O)[C][C]([C][C]([C]1OC([C])=O)[O])[O];289.149:C1(=[C])[C]2[C][C]C(=[C])[C]2[C]3[C](C(=[C])C(=O)O3)[C][C]1OC([C])=O;291.1258:C1(=[C])[C]([C])[C]([C]=[C])[C]2[C](C(=[C])C(=O)O2)[C]([C]1OC([C])=O)[O];291.1659:C(=[C])([C]1[C][C](C(=[C])[C]1[C][C][C]=[C])OC([C])=O)[C]OC([C])=O;292.1264:C1(=[C])[C]2[C][C](C(=[C])[C]2[C][C][C]([C]1OC([C])=O)[O])OC([C])=O;293.1068:C1(=[C])[C]2[C][C](C(=[C])[C]2[C]([C][C]([C]1OC([C])=O)[O])[O])O[C]=O;295.1188:C1(=[C])[C]2[C][C](C(=[C])[C]2[C]([C][C]([C]1OC([C])=O)[O])[O])O[C]=O;305.1055:C1(=[C])[C]2[C][C](C(=[C])[C]2[C]3[C](C(=[C])C(=O)O3)[C]([C]1[O])[O])O[C]=O;307.1581:C(=[C])([C][C]C(=[C])[C]([C])OC([C])=O)[C]([C]([C][C]=[C])[O])OC([C])=O;309.1361:C1(=[C])[C]2[C][C](C(=[C])[C]2[C]([C][C]([C]1OC([C])=O)[O])[O])OC([C])=O;310.144:C1(=[C])[C]2[C][C](C(=[C])[C]2[C]([C][C]([C]1OC([C])=O)[O])[O])OC([C])=O;313.1323:C1(=[C])[C]([C][C]OC([C])=O)[C][C]([C][C]([C]1OC([C])=O)[O])O[C]=O;317.1422:C1(=[C])[C]2[C][C](C(=[C])[C]2[C][C]([C]=[C])[C]([C]1OC([C])=O)[O])OC([C])=O;318.145:C1(=[C])[C]2[C][C](C(=[C])[C]2[C][C]([C]=[C])[C]([C]1OC([C])=O)[O])OC([C])=O;319.1196:C1(=[C])[C]2[C][C](C(=[C])[C]2[C]3[C](C(=[C])C(=O)O3)[C]([C]1OC([C])=O)[O])[O];322.1386:C1(=[C])[C]2[C][C](C(=[C])[C]2[C]([C]([C]=[C])[C]([C]1OC([C])=O)[O])[O])O[C]=O;335.1526:C1(=[C])[C]2[C][C](C(=[C])[C]2[C]([C]([C]=[C])[C]([C]1OC([C])=O)[O])[O])OC([C])=O;336.1559:C1(=[C])[C]2[C][C](C(=[C])[C]2[C]([C]([C]=[C])[C]([C]1OC([C])=O)[O])[O])OC([C])=O 362.136553044 CNP0118558 C19H22O7 87.0442:[C4H6O2]+H+;91.054:[C7H8-H]+;149.0584:[C9H9O2]+;225.0795:[C11H12O5]+H+;243.0673:[C14H13O4-2H]+;243.0893:[C15H16O3-H]+;245.1204:[C15H16O3]+H+;246.1242:[C15H16O3+H]+H+;247.1012:[C14H15O4]+;256.0619:[C15H14O4-2H]+;257.0817:[C15H14O4-H]+;259.0488:[C14H13O5-2H]+;259.0996:[C15H16O4-H]+;263.1314:[C15H16O4+2H]+H+;264.1341:[C15H18O4+H]+H+;273.1154:[C16H16O4]+H+;274.073:[C15H16O5-2H]+;274.1198:[C16H17O4]+H+;275.0946:[C15H16O5-H]+;277.1104:[C15H16O5]+H+;281.1418:[C15H19O5+H]+H+;283.1224:[C14H18O6]+H+;289.149:[C17H18O4+2H]+H+;291.1258:[C16H18O5]+H+;291.1659:[C17H20O4+2H]+H+;292.1264:[C16H20O5]+;293.1068:[C15H17O6]+;295.1188:[C15H17O6+H]+H+;305.1055:[C16H16O6]+H+;307.1581:[C17H21O5+H]+H+;309.1361:[C16H20O6]+H+;310.144:[C16H20O6+H]+H+;313.1323:[C15H18O7+2H]+H+;317.1422:[C18H22O5-H]+;318.145:[C18H22O5]+;319.1196:[C17H19O6]+;322.1386:[C17H19O6+2H]+H+;335.1526:[C18H22O6]+H+;336.1559:[C18H22O6+H]+H+ UHFFFAOYSA BHTRXLOICZLHBF 656.7976346159137 87.0442_7.0;91.054_9.2;149.0584_7.8;225.0795_7.5;243.0673_6.8;243.0893_6.3;245.1204_126.9;246.1242_17.4;247.1012_10.0;256.0619_12.8;257.0817_23.8;259.0488_7.3;259.0996_7.6;263.1314_174.4;264.1341_13.5;273.1154_50.7;274.073_25.4;274.1198_7.8;275.0946_39.6;277.1104_25.4;281.1418_117.3;283.1224_6.5;289.149_6.3;291.1258_65.0;291.1659_12.4;292.1264_7.9;293.1068_34.9;295.1188_17.4;305.1055_15.7;307.1581_12.1;309.1361_66.6;310.144_6.5;313.1323_13.3;317.1422_253.7;318.145_34.9;319.1196_15.5;322.1386_7.1;335.1526_999.0;336.1559_174.4 39 74 977 977_CNP0118558 0.8916765852792422 0.8910181237910859 InChI=1S/C19H22O7/c1-8-12-6-7-13(22)19(12,5)17(25-11(4)21)14-9(2)18(23)26-16(14)15(8)24-10(3)20/h6-8,12,14-17H,2H2,1,3-5H3 696.0;1144.0;796.0;1256.0;1856.0;1056.0;796.0;820.0;720.0;820.0;1056.0;820.0;920.0;1420.0;1256.0;920.0;1156.0;820.0;720.0;1856.0;1520.0;1868.0;1404.0;1180.0;696.0;708.0;1044.0;1144.0;1756.0;708.0;1520.0;696.0;796.0;1592.0;808.0;708.0;360.0;960.0 2 87.0442:C([C])(=O)O[C][C];149.0584:[C]1=[C][C]([C][C])C([C])(C1=O)[C][O];221.0482:C1(=[C])[C]([C]OC1=O)[C]([C]([C])[C]=O)OC([C])=O;225.0795:[C]([C])[C]([C]1[C](C(=[C])C(=O)O1)[C]OC([C])=O)[O];239.0628:C1(=[C])[C]([C]([C]OC([C])=O)OC1=O)[C]OC([C])=O;243.0893:[C]1=[C][C]2[C]([C])[C][C]3[C](C(=[C])C(=O)O3)[C]C2([C])C1=O;245.1204:[C]1=[C][C]2[C]([C])[C][C]3[C](C(=[C])C(=O)O3)[C]C2([C])C1=O;246.1242:[C]1=[C][C]2[C]([C])[C][C]3[C](C(=[C])C(=O)O3)[C]C2([C])C1=O;247.1012:[C]1=[C][C]([C][C])C([C])(C1=O)[C]([C]2C(=[C])C(=O)O[C]2)[O];259.0996:[C]1=[C][C]2[C]([C])[C]([C]3[C](C(=[C])C(=O)O3)[C]C2([C])C1=O)[O];263.1314:[C]1=[C][C]2[C]([C])[C]([C]3[C](C(=[C])C(=O)O3)[C]C2([C])C1=O)[O];264.1341:[C]1([C])[C]([C])[C]([C])[C]([C]2C(=[C])C(=O)O[C]2[C]1)OC([C])=O;273.1154:[C]=[C][C]1[C]([C])[C][C]2[C](C(=[C])C(=O)O2)[C]([C]1[C])OC([C])=O;274.073:[C]1=[C][C]2[C]([C])[C]([C]3[C](C(=[C])C(=O)O3)[C](C2([C])C1=O)[O])[O];274.1198:[C]=[C][C]1[C]([C])[C][C]2[C](C(=[C])C(=O)O2)[C]([C]1[C])OC([C])=O;275.0946:[C]1=[C][C]2[C]([C])[C]([C]3[C](C(=[C])C(=O)O3)[C](C2([C])C1=O)[O])[O];277.1104:[C]1=[C][C]2[C]([C])[C]([C]3[C](C(=[C])C(=O)O3)[C](C2([C])C1=O)[O])[O];279.0909:[C]([C])([C])[C]([C]1[C](C(=[C])C(=O)O1)[C]OC([C])=O)OC([C])=O;281.1418:[C]1([C])[C]([C])[C]([C])[C]([C]2C(=[C])C(=O)O[C]2[C]1[O])OC([C])=O;282.1473:[C]1([C])[C]C([C])(C([C])=O)[C]([C][C][C]1OC([C])=O)OC([C])=O;283.1224:[C]1([C])[C]C([C])([C]=O)[C]([C][C]([C]1OC([C])=O)[O])OC([C])=O;289.149:[C]1=[C][C]2[C]([C])[C][C][C](C(=[C])[C]=O)[C](C2([C])C1=O)OC([C])=O;291.1258:[C]1=[C][C]([C][C])C([C])(C1=O)[C]([C]2C(=[C])C(=O)O[C]2)OC([C])=O;292.1264:[C]1=[C][C]2[C]([C])[C]([C][C][C](C2([C])C1=O)OC([C])=O)OC([C])=O;293.1068:C1(=[C])[C]2[C]([C]([C][C][C]([C])[C]2OC([C])=O)OC([C])=O)OC1=O;295.1188:C1(=[C])[C]2[C]([C]([C][C][C]([C])[C]2OC([C])=O)OC([C])=O)OC1=O;297.0995:C1(=[C])[C]([C]([C]OC([C])=O)OC1=O)[C]([C]([C])[C]=O)OC([C])=O;305.1055:[C]1=[C][C]2[C][C]([C]3[C](C(=[C])C(=O)O3)[C](C2([C])C1=O)OC([C])=O)[O];307.1581:[C]1=[C][C]2[C]([C])[C]([C][C]([C])[C](C2([C])C1=O)OC([C])=O)OC([C])=O;309.1361:[C]1([C])[C][C]([C])[C]([C]2C(=[C])C(=O)O[C]2[C]1OC([C])=O)OC([C])=O;310.144:[C]1([C])[C][C]([C])[C]([C]2C(=[C])C(=O)O[C]2[C]1OC([C])=O)OC([C])=O;313.1323:[C]1([C])[C]C([C])([C]=O)[C]([C][C]([C]1OC([C])=O)O[C]=O)OC([C])=O;317.1422:[C]1=[C][C]2[C]([C])[C]([C][C]([C]=[C])[C](C2([C])C1=O)OC([C])=O)OC([C])=O;318.145:[C]1=[C][C]2[C]([C])[C]([C][C]([C]=[C])[C](C2([C])C1=O)OC([C])=O)OC([C])=O;319.1196:[C]1=[C][C]2[C]([C])[C]([C]3[C](C(=[C])C(=O)O3)[C](C2([C])C1=O)OC([C])=O)[O];322.1386:[C]1([C])[C]([C])[C]([C])[C]([C]2C(=[C])C(=O)O[C]2[C]1OC([C])=O)OC([C])=O;335.1526:[C]=[C][C]1[C]([C])[C]([C]2[C](C(=[C])C(=O)O2)[C]([C]1[C])OC([C])=O)OC([C])=O;336.1559:[C]=[C][C]1[C]([C])[C]([C]2[C](C(=[C])C(=O)O2)[C]([C]1[C])OC([C])=O)OC([C])=O 362.136553044 CNP0157736 C19H22O7 87.0442:[C4H5O2+H]+H+;149.0584:[C9H11O2-2H]+;221.0482:[C11H11O5-2H]+;225.0795:[C11H13O5]+;239.0628:[C11H12O6-H]+;243.0893:[C15H16O3-H]+;245.1204:[C15H16O3]+H+;246.1242:[C15H16O3+H]+H+;247.1012:[C14H15O4]+;259.0996:[C15H16O4-H]+;263.1314:[C15H16O4+2H]+H+;264.1341:[C15H18O4+H]+H+;273.1154:[C16H19O4-2H]+;274.073:[C15H16O5-2H]+;274.1198:[C16H19O4-H]+;275.0946:[C15H16O5-H]+;277.1104:[C15H16O5]+H+;279.0909:[C14H17O6-2H]+;281.1418:[C15H18O5+2H]+H+;282.1473:[C15H19O5+2H]+H+;283.1224:[C14H18O6]+H+;289.149:[C17H19O4+H]+H+;291.1258:[C16H18O5]+H+;292.1264:[C16H20O5]+;293.1068:[C15H17O6]+;295.1188:[C15H17O6+H]+H+;297.0995:[C14H15O7+H]+H+;305.1055:[C16H16O6]+H+;307.1581:[C17H20O5+2H]+H+;309.1361:[C16H20O6]+H+;310.144:[C16H20O6+H]+H+;313.1323:[C15H18O7+2H]+H+;317.1422:[C18H22O5-H]+;318.145:[C18H22O5]+;319.1196:[C17H19O6]+;322.1386:[C17H21O6]+H+;335.1526:[C18H22O6]+H+;336.1559:[C18H22O6+H]+H+ UHFFFAOYSA HASLHYVOAVRCIX 653.8899765453392 87.0442_7.0;149.0584_7.8;221.0482_13.8;225.0795_7.5;239.0628_7.1;243.0893_6.3;245.1204_126.9;246.1242_17.4;247.1012_10.0;259.0996_7.6;263.1314_174.4;264.1341_13.5;273.1154_50.7;274.073_25.4;274.1198_7.8;275.0946_39.6;277.1104_25.4;279.0909_10.6;281.1418_117.3;282.1473_17.4;283.1224_6.5;289.149_6.3;291.1258_65.0;292.1264_7.9;293.1068_34.9;295.1188_17.4;297.0995_15.1;305.1055_15.7;307.1581_12.1;309.1361_66.6;310.144_6.5;313.1323_13.3;317.1422_253.7;318.145_34.9;319.1196_15.5;322.1386_7.1;335.1526_999.0;336.1559_174.4 38 74 977 977_CNP0157736 0.9113003433637141 0.8838554614629266 InChI=1S/C19H22O7/c1-8(2)17(22)24-12-7-19(5)13(20)6-11(26-19)9(3)15(21)16-14(12)10(4)18(23)25-16/h6,8,12,14-16,21H,3-4,7H2,1-2,5H3 360.0;696.0;796.0;1056.0;1604.0;1244.0;796.0;1156.0;1056.0;920.0;820.0;808.0;720.0;1404.0;1504.0;1168.0;460.0;1068.0;360.0;460.0;908.0;1520.0;1868.0;1404.0;1404.0;808.0;1604.0;708.0;460.0;1156.0;796.0;1520.0;708.0;808.0;1768.0;808.0;708.0;1044.0;960.0 2 87.0442:[C]([C])([C])C(=O)[O];149.0584:[C](=[C])C1=[C]C(C([C])([C][C])O1)=O;219.016:C(=[C])(C(=[C][C]=O)[O])[C]([C]1[C]C(=[C])C(=O)O1)[O];221.0482:[C](=[C])[C]([C]1[C](C(=[C])C(=O)O1)[C]([C])O[C]=O)[O];225.0795:[C]([C])([C])C(=O)O[C][C]1C(=[C])C(=O)O[C]1[C][O];243.0673:C(=[C])(C1=[C]C(C([C])([C])O1)=O)[C][C]2[C]C(=[C])C(=O)O2;247.1012:C1(=[C])C(=[C])O[C]([C])[C][C][C]2C(=[C])C(=O)O[C]2[C]1[O];256.0619:C1(=[C])C2=[C]C(C([C])([C][C][C]3C(=[C])C(=O)O[C]3[C]1)O2)=O;257.0817:C1(=[C])C2=[C]C(C([C])([C][C][C]3C(=[C])C(=O)O[C]3[C]1)O2)=O;259.0488:C1(=[C])C2=[C]C([C]([C][C][C]3C(=[C])C(=O)O[C]3[C]1[O])O2)=O;259.0996:C1(=[C])C2=[C]C(C([C])([C][C][C]3C(=[C])C(=O)O[C]3[C]1)O2)=O;263.1314:[C]([C])([C])C(=O)O[C]([C]C1([C])C([C]=[C]O1)=O)[C]([C]=[C])[C];264.1341:[C]([C])([C])C(=O)O[C]([C]C1([C])C([C]=[C]O1)=O)[C]([C]=[C])[C];273.1154:[C]([C])([C])C(=O)O[C]1[C]C2([C])C([C]=C(C(=[C])[C][C][C]1)O2)=O;274.073:C1(=[C])C2=[C]C(C([C])([C][C][C]3C(=[C])C(=O)O[C]3[C]1[O])O2)=O;274.1198:[C]([C])([C])C(=O)O[C]1[C]C2([C])C([C]=C(C(=[C])[C][C][C]1)O2)=O;275.0946:C1(=[C])C2=[C]C(C([C])([C][C][C]3C(=[C])C(=O)O[C]3[C]1[O])O2)=O;277.1104:C1(=[C])C2=[C]C(C([C])([C][C][C]3C(=[C])C(=O)O[C]3[C]1[O])O2)=O;279.0909:C1(=[C])C2=[C]C([C]([C][C]([C]3C(=[C])C(=O)O[C]3[C]1[O])[O])O2)=O;281.1418:[C]([C])([C])C(=O)O[C]1[C]C2([C])C([C]=C([C][C]([C][C]1)[O])O2)=O;282.1473:[C]([C])([C])C(=O)O[C]1[C]C([C])([C]=O)O[C]C(=[C])[C]([C][C]1)[O];283.1224:[C]([C])([C])C(=O)O[C]([C][C]([C])[O])[C]1C(=[C])C(=O)O[C]1[C][O];289.149:[C]([C])([C])C(=O)O[C]([C]C1([C])C([C]=C([C]=[C])O1)=O)[C]([C]=[C])[C];291.1258:[C]([C])([C])C(=O)O[C]1[C]C2([C])C([C]=C(C(=[C])[C]([C][C]1)[O])O2)=O;291.1659:[C]([C])([C])C(=O)O[C]([C]C1([C])C([C]=C([C]=[C])O1)=O)[C]([C]=[C])[C];292.1264:[C]([C])([C])C(=O)O[C]1[C]C2([C])C([C]=C(C(=[C])[C]([C][C]1)[O])O2)=O;293.1068:C1(=[C])C2=[C]C(C([C])([C][C]([C]3C(=[C])C(=O)O[C]3[C]1[O])[O])O2)=O;295.1188:[C]([C])C(=O)O[C]1[C]C2([C])C([C]=C(C(=[C])[C]([C]([C]1)[O])[O])O2)=O;305.1055:[C]([C])([C])C(=O)O[C]([C]C1([C])C([C]=[C]O1)=O)[C]2C(=[C])C(=O)O[C]2;307.1581:[C]([C])([C])C(=O)O[C]1[C]C2([C])C([C]=C([C][C]([C][C]1[C]=[C])[O])O2)=O;309.1361:[C]([C])([C])C(=O)O[C]1[C]C2([C])C([C]=C(C(=[C])[C]([C]([C]1)[O])[O])O2)=O;310.144:[C]([C])([C])C(=O)O[C]1[C]C2([C])C([C]=C(C(=[C])[C]([C]([C]1)[O])[O])O2)=O;313.1323:[C]([C])([C])C(=O)O[C]([C]C([C])([C]=O)[O])[C]1C(=[C])C(=O)O[C]1[C][O];317.1422:[C]([C])([C])C(=O)O[C]1[C]C2([C])C([C]=C(C(=[C])[C]([C][C]1[C]=[C])[O])O2)=O;318.145:[C]([C])([C])C(=O)O[C]1[C]C2([C])C([C]=C(C(=[C])[C]([C][C]1[C]=[C])[O])O2)=O;319.1196:[C]([C])C(=O)O[C]1[C][C]([C])OC(=[C])C(=[C])[C]([C]2[C]1C(=[C])C(=O)O2)[O];322.1386:[C]([C])([C])C(=O)O[C]1[C][C]([C])O[C]C(=[C])[C]([C]2[C]1C(=[C])C(=O)O2)[O];335.1526:[C]([C])([C])C(=O)O[C]1[C][C]([C])OC(=[C])C(=[C])[C]([C]2[C]1C(=[C])C(=O)O2)[O];336.1559:[C]([C])([C])C(=O)O[C]1[C][C]([C])OC(=[C])C(=[C])[C]([C]2[C]1C(=[C])C(=O)O2)[O] 362.136553044 CNP0384113 C19H22O7 87.0442:[C4H7O2]+;149.0584:[C9H9O2]+;219.016:[C11H9O5-2H]+;221.0482:[C11H11O5-2H]+;225.0795:[C11H14O5-H]+;243.0673:[C14H12O4-H]+;247.1012:[C14H15O4]+;256.0619:[C15H14O4-2H]+;257.0817:[C15H14O4-H]+;259.0488:[C14H12O5-H]+;259.0996:[C15H14O4]+H+;263.1314:[C15H18O4]+H+;264.1341:[C15H18O4+H]+H+;273.1154:[C16H18O4-H]+;274.073:[C15H15O5-H]+;274.1198:[C16H18O4]+;275.0946:[C15H15O5]+;277.1104:[C15H15O5+H]+H+;279.0909:[C14H12O6+2H]+H+;281.1418:[C15H18O5+2H]+H+;282.1473:[C15H19O5+2H]+H+;283.1224:[C14H19O6]+;289.149:[C17H20O4]+H+;291.1258:[C16H20O5-H]+;291.1659:[C17H20O4+2H]+H+;292.1264:[C16H20O5]+;293.1068:[C15H15O6+H]+H+;295.1188:[C15H17O6+H]+H+;305.1055:[C16H18O6-H]+;307.1581:[C17H20O5+2H]+H+;309.1361:[C16H20O6]+H+;310.144:[C16H20O6+H]+H+;313.1323:[C15H19O7+H]+H+;317.1422:[C18H22O5-H]+;318.145:[C18H22O5]+;319.1196:[C17H19O6]+;322.1386:[C17H21O6]+H+;335.1526:[C18H22O6]+H+;336.1559:[C18H22O6+H]+H+ UHFFFAOYSA DSGGWPABFOQRKN 648.6335255521376 87.0442_7.0;149.0584_7.8;219.016_6.8;221.0482_13.8;225.0795_7.5;243.0673_6.8;247.1012_10.0;256.0619_12.8;257.0817_23.8;259.0488_7.3;259.0996_7.6;263.1314_174.4;264.1341_13.5;273.1154_50.7;274.073_25.4;274.1198_7.8;275.0946_39.6;277.1104_25.4;279.0909_10.6;281.1418_117.3;282.1473_17.4;283.1224_6.5;289.149_6.3;291.1258_65.0;291.1659_12.4;292.1264_7.9;293.1068_34.9;295.1188_17.4;305.1055_15.7;307.1581_12.1;309.1361_66.6;310.144_6.5;313.1323_13.3;317.1422_253.7;318.145_34.9;319.1196_15.5;322.1386_7.1;335.1526_999.0;336.1559_174.4 39 74 977 977_CNP0384113 0.9113895791788715 0.8827926639958362 InChI=1S/C19H22O7/c1-9-12-10(25-16(22)19(4)8-24-19)7-17(2)11(20)5-6-18(3,23)14(17)13(12)26-15(9)21/h5-6,10,12-14,23H,1,7-8H2,2-4H3 460.0;696.0;796.0;1492.0;696.0;820.0;720.0;820.0;708.0;1244.0;820.0;460.0;1256.0;1168.0;1616.0;1068.0;1244.0;360.0;1044.0;1604.0;1868.0;1392.0;808.0;708.0;696.0;1144.0;348.0;1520.0;696.0;796.0;808.0;708.0;696.0;960.0 2 87.0442:C1([C])([C]O1)[C]=O;149.0584:C1(=[C])[C][C]([C][C]([C])[C])OC1=O;225.0795:C1(=[C])[C]([C]([C])OC(C2([C])[C]O2)=O)[C]OC1=O;243.0893:[C]1=[C]C(C2([C])[C][C][C]3C(=[C])C(=O)O[C]3[C]2[C]1[C])=O;245.1204:[C]1=[C]C(C2([C])[C][C][C]3C(=[C])C(=O)O[C]3[C]2[C]1[C])=O;246.1242:[C]1=[C]C(C2([C])[C][C][C]3C(=[C])C(=O)O[C]3[C]2[C]1[C])=O;247.1012:[C]1=[C]C([C]2[C][C][C]3C(=[C])C(=O)O[C]3[C]2C1([C])[O])=O;259.0488:[C]=[C]C(C1([C])[C][C]([C]2C(=[C])C(=O)O[C]2[C]1)O[C]=O)=O;259.0996:[C]1=[C]C(C2([C])[C][C]([C]3C(=[C])C(=O)O[C]3[C]2[C]1[C])[O])=O;263.1314:[C]1=[C]C(C2([C])[C][C][C]3C(=[C])C(=O)O[C]3[C]2C1([C])[O])=O;264.1341:[C]1=[C]C(C2([C])[C][C]([C]([C]=[C])[C][C]2C1([C])[O])O[C]=O)=O;273.1154:[C]1=[C]C(C2([C])[C][C]([C][C][C]2[C]1[C])OC(C3([C])[C]O3)=O)=O;274.073:C1(=[C])[C]2[C]([C]C([C])([C]=O)[C][C]2OC1=O)OC([C]([C])[C])=O;274.1198:[C]1=[C]C(C2([C])[C][C]([C][C][C]2[C]1[C])OC(C3([C])[C]O3)=O)=O;275.0946:[C](=[C])C([C])([C]1[C]2[C](C(=[C])C(=O)O2)[C]([C][C]1[C])O[C]=O)[O];277.1104:[C]1=[C]C(C2([C])[C][C]([C]3C(=[C])C(=O)O[C]3[C]2C1([C])[O])[O])=O;279.0909:C1(=[C])[C]2[C]([C]C([C])([C]=O)[C]([C]2OC1=O)[C]([C])[O])O[C]=O;281.1418:C1(=[C])[C]2[C]([C][C]([C])[C]([C]2OC1=O)[C]([C])[O])OC([C][C])=O;282.1473:[C]1([C]C([C])([C]=O)[C]([C][C]1)C([C])([C])[O])OC(C2([C])[C]O2)=O;283.1224:[C]1([C][C]([C])[C]([C]([C]1)O[C]=O)[C]([C])[O])OC(C2([C])[C]O2)=O;291.1258:[C]1=[C]C(C2([C])[C][C]([C][C][C]2C1([C])[O])OC(C3([C])[C]O3)=O)=O;292.1264:[C]1=[C]C(C2([C])[C][C]([C][C][C]2C1([C])[O])OC(C3([C])[C]O3)=O)=O;293.1068:C1(=[C])[C]2[C]([C]C([C])([C]=O)[C][C]2OC1=O)OC(C3([C])[C]O3)=O;295.1188:C1(=[C])[C]2[C]([C][C][C]([C]2OC1=O)[C]([C])[O])OC(C3([C])[C]O3)=O;305.1055:[C]1=[C]C(C2([C])[C][C]([C]3C(=[C])C(=O)O[C]3[C]2C1([C])[O])O[C]=O)=O;307.1581:[C]1=[C]C(C2([C])[C][C]([C]([C])[C][C]2C1([C])[O])OC(C3([C])[C]O3)=O)=O;309.1361:C1(=[C])[C]2[C]([C][C]([C])[C]([C]2OC1=O)[C]([C])[O])OC(C3([C])[C]O3)=O;310.144:C1(=[C])[C]2[C]([C][C]([C])[C]([C]2OC1=O)[C]([C])[O])OC(C3([C])[C]O3)=O;317.1422:[C]1=[C]C(C2([C])[C][C]([C]([C]=[C])[C][C]2C1([C])[O])OC(C3([C])[C]O3)=O)=O;318.145:[C]1=[C]C(C2([C])[C][C]([C]([C]=[C])[C][C]2C1([C])[O])OC(C3([C])[C]O3)=O)=O;319.1196:[C]=[C]C(C1([C])[C][C]([C]2C(=[C])C(=O)O[C]2[C]1)OC(C3([C])[C]O3)=O)=O;322.1386:C1(=[C])[C]2[C]([C][C]([C])[C]([C]2OC1=O)C([C])([C])[O])OC(C3([C])[C]O3)=O;335.1526:[C](=[C])C([C])([C]1[C]2[C](C(=[C])C(=O)O2)[C]([C][C]1[C])OC(C3([C])[C]O3)=O)[O];336.1559:[C](=[C])C([C])([C]1[C]2[C](C(=[C])C(=O)O2)[C]([C][C]1[C])OC(C3([C])[C]O3)=O)[O] 362.136553044 CNP0195215 C19H22O7 87.0442:[C4H5O2+H]+H+;149.0584:[C9H10O2-H]+;225.0795:[C11H12O5]+H+;243.0893:[C15H16O3-H]+;245.1204:[C15H16O3]+H+;246.1242:[C15H16O3+H]+H+;247.1012:[C14H14O4]+H+;259.0488:[C14H13O5-2H]+;259.0996:[C15H16O4-H]+;263.1314:[C15H17O4+H]+H+;264.1341:[C15H17O4+2H]+H+;273.1154:[C16H18O4-H]+;274.073:[C15H16O5-2H]+;274.1198:[C16H18O4]+;275.0946:[C15H17O5-2H]+;277.1104:[C15H17O5]+;279.0909:[C14H15O6]+;281.1418:[C15H18O5+2H]+H+;282.1473:[C15H19O5+2H]+H+;283.1224:[C14H18O6]+H+;291.1258:[C16H20O5-H]+;292.1264:[C16H20O5]+;293.1068:[C15H16O6]+H+;295.1188:[C15H17O6+H]+H+;305.1055:[C16H17O6]+;307.1581:[C17H20O5+2H]+H+;309.1361:[C16H20O6]+H+;310.144:[C16H20O6+H]+H+;317.1422:[C18H22O5-H]+;318.145:[C18H22O5]+;319.1196:[C17H18O6]+H+;322.1386:[C17H21O6]+H+;335.1526:[C18H22O6]+H+;336.1559:[C18H22O6+H]+H+ UHFFFAOYSA ZCCKKYGZKHALPN 647.8535721569459 87.0442_7.0;149.0584_7.8;225.0795_7.5;243.0893_6.3;245.1204_126.9;246.1242_17.4;247.1012_10.0;259.0488_7.3;259.0996_7.6;263.1314_174.4;264.1341_13.5;273.1154_50.7;274.073_25.4;274.1198_7.8;275.0946_39.6;277.1104_25.4;279.0909_10.6;281.1418_117.3;282.1473_17.4;283.1224_6.5;291.1258_65.0;292.1264_7.9;293.1068_34.9;295.1188_17.4;305.1055_15.7;307.1581_12.1;309.1361_66.6;310.144_6.5;317.1422_253.7;318.145_34.9;319.1196_15.5;322.1386_7.1;335.1526_999.0;336.1559_174.4 34 74 977 977_CNP0195215 0.9257307429650057 0.8766733692695413 InChI=1S/C19H22O7/c1-8-10-5-13(20)19(7-24-19)14(10)15-11(9(2)16(21)26-15)4-12(8)25-17(22)18(3)6-23-18/h10-15,20H,1-2,4-7H2,3H3 460.0;708.0;808.0;1056.0;696.0;820.0;720.0;820.0;796.0;1244.0;820.0;460.0;1256.0;1168.0;1144.0;1068.0;796.0;360.0;1044.0;1492.0;1504.0;696.0;708.0;1056.0;1156.0;348.0;1492.0;708.0;808.0;808.0;708.0;696.0;796.0 2 87.0442:C1([C])([C]O1)[C]=O;149.0584:[C](=[C])[C][C][C]1C(=[C])C(=O)O[C]1;225.0795:C1(=[C])[C]([C][C]OC(C2([C])[C]O2)=O)[C]OC1=O;243.0893:C1(=[C])[C]2[C][C]C3([C]O3)[C]2[C]4[C]([C][C]1)C(=[C])C(=O)O4;245.1204:C1(=[C])[C]2[C][C]C3([C]O3)[C]2[C]4[C]([C][C]1)C(=[C])C(=O)O4;246.1242:C1(=[C])[C]2[C][C]C3([C]O3)[C]2[C]4[C]([C][C]1)C(=[C])C(=O)O4;247.1012:[C](=[C])[C]1[C][C](C2([C]O2)[C]1[C]3[C]([C])C(=[C])C(=O)O3)[O];259.0488:C1(=[C])[C][C]([C]2[C]([C][C]1O[C]=O)C(=[C])C(=O)O2)[C]3[C]O3;259.0996:C1(=[C])[C]2[C][C]C3([C]O3)[C]2[C]4[C]([C][C]1[O])C(=[C])C(=O)O4;263.1314:C1(=[C])[C]2[C][C](C3([C]O3)[C]2[C]4[C]([C][C]1)C(=[C])C(=O)O4)[O];264.1341:C1(=[C])[C]2[C][C](C3([C]O3)[C]2[C][C]([C][C]1O[C]=O)[C]=[C])[O];273.1154:C1(=[C])[C]2[C][C]C3([C]O3)[C]2[C][C][C][C]1OC(C4([C])[C]O4)=O;274.073:C1(=[C])[C]([C])[C]([C]2[C]([C][C]1O[C]=O)C(=[C])C(=O)O2)[C]3[C]O3;274.1198:C1(=[C])[C]2[C][C]C3([C]O3)[C]2[C][C][C][C]1OC(C4([C])[C]O4)=O;275.0946:C1(=[C])[C][C][C]2[C]([C][C]1OC(C3([C])[C]O3)=O)C(=[C])C(=O)O2;277.1104:C1(=[C])[C]2[C][C](C3([C]O3)[C]2[C]4[C]([C][C]1[O])C(=[C])C(=O)O4)[O];279.0909:C1(=[C])[C]([C][C]O[C]=O)[C]([C]2[C][C][C](C32[C]O3)[O])OC1=O;281.1418:C(=[C])([C][C]C1([C]O1)[C]([C])[O])[C]([C][C])OC(C2([C])[C]O2)=O;283.1224:C(=[C])([C][C]([C][O])C1([C]O1)[C]([C])[O])[C]OC(C2([C])[C]O2)=O;291.1258:C1(=[C])[C]([C])[C][C]2[C]([C][C]1OC(C3([C])[C]O3)=O)C(=[C])C(=O)O2;292.1264:C1(=[C])[C]2[C][C](C3([C]O3)[C]2[C][C][C][C]1OC(C4([C])[C]O4)=O)[O];293.1068:C1(=[C])[C]2[C][C](C3([C]O3)[C]2[C]([C][C][C]1OC([C]4[C]O4)=O)[O])[O];295.1188:C1(=[C])[C]2[C][C](C3([C]O3)[C]2[C]([C][C][C]1OC([C]4[C]O4)=O)[O])[O];305.1055:C1(=[C])[C]2[C][C](C3([C]O3)[C]2[C]4[C]([C][C]1O[C]=O)C(=[C])C(=O)O4)[O];307.1581:C(=[C])([C][C]C1([C]O1)[C]([C])[O])[C]([C][C][C]=[C])OC(C2([C])[C]O2)=O;309.1361:C1(=[C])[C]2[C][C](C3([C]O3)[C]2[C]([C][C][C]1OC(C4([C])[C]O4)=O)[O])[O];310.144:C1(=[C])[C]2[C][C](C3([C]O3)[C]2[C]([C][C][C]1OC(C4([C])[C]O4)=O)[O])[O];317.1422:C1(=[C])[C]2[C][C](C3([C]O3)[C]2[C][C]([C][C]1OC(C4([C])[C]O4)=O)[C]=[C])[O];318.145:C1(=[C])[C]2[C][C](C3([C]O3)[C]2[C][C]([C][C]1OC(C4([C])[C]O4)=O)[C]=[C])[O];319.1196:C1(=[C])[C][C]([C]2[C]([C][C]1OC(C3([C])[C]O3)=O)C(=[C])C(=O)O2)[C]4[C]O4;322.1386:C1(=[C])[C]([C][C][O])[C][C]2[C]([C][C]1OC(C3([C])[C]O3)=O)C(=[C])C(=O)O2;335.1526:C1(=[C])[C]2[C][C](C3([C]O3)[C]2[C]([C]([C][C]1OC(C4([C])[C]O4)=O)[C]=[C])[O])[O];336.1559:C1(=[C])[C]2[C][C](C3([C]O3)[C]2[C]([C]([C][C]1OC(C4([C])[C]O4)=O)[C]=[C])[O])[O] 362.136553044 CNP0197568 C19H22O7 87.0442:[C4H5O2+H]+H+;149.0584:[C9H9O2]+;225.0795:[C11H12O5]+H+;243.0893:[C15H16O3-H]+;245.1204:[C15H16O3]+H+;246.1242:[C15H16O3+H]+H+;247.1012:[C14H16O4-H]+;259.0488:[C14H13O5-2H]+;259.0996:[C15H16O4-H]+;263.1314:[C15H17O4+H]+H+;264.1341:[C15H17O4+2H]+H+;273.1154:[C16H18O4-H]+;274.073:[C15H15O5-H]+;274.1198:[C16H18O4]+;275.0946:[C15H16O5-H]+;277.1104:[C15H17O5]+;279.0909:[C14H15O6]+;281.1418:[C15H19O5+H]+H+;283.1224:[C14H17O6+H]+H+;291.1258:[C16H18O5]+H+;292.1264:[C16H20O5]+;293.1068:[C15H17O6]+;295.1188:[C15H17O6+H]+H+;305.1055:[C16H17O6]+;307.1581:[C17H21O5+H]+H+;309.1361:[C16H20O6]+H+;310.144:[C16H20O6+H]+H+;317.1422:[C18H22O5-H]+;318.145:[C18H22O5]+;319.1196:[C17H18O6]+H+;322.1386:[C17H20O6+H]+H+;335.1526:[C18H22O6]+H+;336.1559:[C18H22O6+H]+H+ UHFFFAOYSA GNWCEVOXWDZRJH 643.3628155963205 87.0442_7.0;149.0584_7.8;225.0795_7.5;243.0893_6.3;245.1204_126.9;246.1242_17.4;247.1012_10.0;259.0488_7.3;259.0996_7.6;263.1314_174.4;264.1341_13.5;273.1154_50.7;274.073_25.4;274.1198_7.8;275.0946_39.6;277.1104_25.4;279.0909_10.6;281.1418_117.3;283.1224_6.5;291.1258_65.0;292.1264_7.9;293.1068_34.9;295.1188_17.4;305.1055_15.7;307.1581_12.1;309.1361_66.6;310.144_6.5;317.1422_253.7;318.145_34.9;319.1196_15.5;322.1386_7.1;335.1526_999.0;336.1559_174.4 33 74 977 977_CNP0197568 0.8809729598026962 0.875429401304925 InChI=1S/C17H21N3O6/c1-9(2)15(17(23)24)19-14(21)7-20-8-18-11-6-13(26-4)12(25-3)5-10(11)16(20)22/h5-6,8-9,15H,7H2,1-4H3,(H,19,21)(H,23,24)/p-1 653.0;653.0;753.0;710.0;653.0;1013.0;1672.0;1572.0;753.0;2649.0;865.0;765.0;1784.0;1684.0;1772.0;1584.0;1772.0;1572.0;696.0;1572.0;796.0;1224.0;1772.0;2077.0;808.0;1001.0;958.0;1201.0;1684.0;1101.0;1529.0;808.0;1170.0;1466.0;1529.0;1529.0;348.0;448.0;920.0;1170.0 2 87.0442:[C]([C])[C]C(=O)[O];113.0748:[C]([C])([C])[C]N=C([C])[O-];149.0584:[c]1[c]c(c([c]c1n[c])O[C])[O];219.016:c1([c])[c]c(n([C]C(=N[C]C(=O)[O])[O-])[c]n1)=O;221.0482:c1([c])[c]c(n([C]C(=N[C]C(=O)[O])[O-])[c]n1)=O;225.0795:[C]([C])([C])[C](C(=O)[O])N=C([C]n([c][n])c=O)[O-];227.1099:[C]([C])([C])[C](C(=O)[O])N=C([C]n([c])c([c])=O)[O-];243.0673:c12[c]c(c([c]c1n[c]n([C][C]=[N])c2=O)O[C])O[C];247.1012:c12[c]c(c([c]c1n[c]n([C][C]=[N])c2=O)O[C])O[C];256.0619:[C]([C])([C])[C]([C]=O)N=C([C]n1[c]nc([c])c([c])c1=O)[O-];257.0817:[C]([C])([C])[C]([C]=O)N=C([C]n1[c]nc([c])c([c])c1=O)[O-];259.0488:[C]([C])[C](C(=O)[O])N=C([C]n1[c]nc([c])c([c])c1=O)[O-];259.0996:[C]([C])([C])[C]([C]=O)N=C([C]n1[c]nc([c])c([c])c1=O)[O-];263.1314:[C]([C])([C])[C]N=C([C]n1[c]nc([c][c]O[C])[c]c1=O)[O-];273.1154:[C]([C])([C])[C]N=C([C]n1[c]nc([c][c]O[C])c([c])c1=O)[O-];274.073:c12[c]c(c([c]c1n[c]n([C]C(=N[C])[O-])c2=O)O[C])O[C];274.1198:[C]([C])([C])[C]N=C([C]n1[c]nc([c][c]O[C])c([c])c1=O)[O-];275.0946:c12[c]c(c([c]c1n[c]n([C]C(=N[C])[O-])c2=O)O[C])O[C];277.1104:[C]([C])([C])[C](C(=O)[O])N=C([C]n1[c]nc([c])c([c])c1=O)[O-];279.0909:c1([c])c([c][c]O[C])n[c]n([C]C(=N[C]C(=O)[O])[O-])c1=O;281.1418:[C]([C])([C])[C](C(=O)[O])N=C([C]n[c]nc([c][c]O[C])[c])[O-];283.0844:[C]([C])([C])[C]N=C([C]n1[c]nc2[c]c([c][c]c2c1=O)O[C])[O-];289.149:[C]([C])([C])[C]N=C([C]n[c]nc1[c]c(c([c][c]1)O[C])O[C])[O-];291.1258:[C]([C])([C])[C]N=C([C]nc(c1[c]c(c([c][c]1)O[C])O[C])=O)[O-];291.1659:[C]([C])([C])[C]N=C([C]n[c]nc1[c]c(c([c][c]1)O[C])O[C])[O-];292.1264:[C]([C])([C])[C](C(=O)[O])N=[C][C]n1[c]nc([c][c]O[C])[c]c1=O;293.1068:[c]1[c]c(c([c]c1n[c]n[C]C(=N[C]C(=O)[O])[O-])O[C])O[C];295.1188:[C]([C])([C])[C](C(=O)[O])N=C([C]n([c][n])c([c][c][c]O[C])=O)[O-];305.1055:c12[c]c(c([c]c1n[c]n([C][C]=N[C]C(=O)[O])c2=O)O[C])O[C];306.1287:[C]([C])([C])[C](C(=O)[O])N=C([C]nc(c1[c][c]c([c][c]1)O[C])=O)[O-];307.1581:[C]([C])([C])[C]N=C([C]nc(c1[c]c(c([c]c1[n])O[C])O[C])=O)[O-];309.1361:[C]([C])([C])[C](C(=O)[O])N=C([C]n[c]n[c][c]c([c]O[C])O[C])[O-];310.144:[C]([C])([C])[C](C(=O)[O])N=C([C]n[c]n[c][c]c([c]O[C])O[C])[O-];317.1422:[C]([C])([C])[C]N=C([C]n1[c]nc2[c]c(c([c]c2c1=O)O[C])O[C])[O-];318.145:[C]([C])([C])[C]N=C([C]n1[c]nc2[c]c(c([c]c2c1=O)O[C])O[C])[O-];319.1196:[C]([C])([C])[C](C(=O)[O])N=C([C]n1[c]nc2[c]c([c][c]c2c1=O)[O])[O-];322.1386:[C]([C])([C])[C](C(=O)[O])N=[C][C]nc(c1[c]c(c([c][c]1)O[C])O[C])=O;335.1526:[C]([C])([C])[C](C(=O)[O])N=C([C]n[c]nc1[c]c(c([c][c]1)O[C])O[C])[O-];336.1559:[C]([C])([C])[C](C(=O)[O])N=C([C]n[c]nc1[c]c(c([c][c]1)O[C])O[C])[O-];337.1541:[C]([C])([C])[C](C(=O)[O])N=C([C]nc(c1[c]c(c([c][c]1)O[C])O[C])=O)[O-] 362.13575893991 CNP0376328 C17H20N3O6- 87.0442:[C4H6O2]+H+;113.0748:[C6H10NO]+H+;149.0584:[C8H6NO2]+H+;219.016:[C9H6N3O4-H]+;221.0482:[C9H6N3O4]+H+;225.0795:[C9H12N3O4-H]+;227.1099:[C10H12N2O4+2H]+H+;243.0673:[C12H11N3O3-2H]+;247.1012:[C12H11N3O3+H]+H+;256.0619:[C13H12N3O3-2H]+;257.0817:[C13H12N3O3-H]+;259.0488:[C12H11N3O4-2H]+;259.0996:[C13H12N3O3]+H+;263.1314:[C13H14N3O3+2H]+H+;273.1154:[C14H15N3O3]+;274.073:[C13H11N3O4]+H+;274.1198:[C14H15N3O3]+H+;275.0946:[C13H11N3O4+H]+H+;277.1104:[C13H14N3O4]+H+;279.0909:[C12H10N3O5+2H]+H+;281.1418:[C13H16N3O4+2H]+H+;283.0844:[C15H14N3O3-H]+;289.149:[C15H18N3O3]+H+;291.1258:[C15H18N2O4]+H+;291.1659:[C15H18N3O3+2H]+H+;292.1264:[C14H16N3O4+H]+H+;293.1068:[C13H13N3O5+H]+H+;295.1188:[C13H16N3O5]+H+;305.1055:[C14H13N3O5+H]+H+;306.1287:[C15H15N2O5+2H]+H+;307.1581:[C15H18N3O4+2H]+H+;309.1361:[C14H19N3O5]+;310.144:[C14H19N3O5]+H+;317.1422:[C16H18N3O4]+H+;318.145:[C16H18N3O4+H]+H+;319.1196:[C15H14N3O5+2H]+H+;322.1386:[C16H19N2O5+2H]+H+;335.1526:[C16H20N3O5]+H+;336.1559:[C16H20N3O5+H]+H+;337.1541:[C16H19N2O6+H]+H+ UHFFFAOYSA PEMORKAGKXKBHM 642.4499069118762 87.0442_7.0;113.0748_6.5;149.0584_7.8;219.016_6.8;221.0482_13.8;225.0795_7.5;227.1099_17.4;243.0673_6.8;247.1012_10.0;256.0619_12.8;257.0817_23.8;259.0488_7.3;259.0996_7.6;263.1314_174.4;273.1154_50.7;274.073_25.4;274.1198_7.8;275.0946_39.6;277.1104_25.4;279.0909_10.6;281.1418_117.3;283.0844_7.0;289.149_6.3;291.1258_65.0;291.1659_12.4;292.1264_7.9;293.1068_34.9;295.1188_17.4;305.1055_15.7;306.1287_7.5;307.1581_12.1;309.1361_66.6;310.144_6.5;317.1422_253.7;318.145_34.9;319.1196_15.5;322.1386_7.1;335.1526_999.0;336.1559_174.4;337.1541_17.4 40 74 977 977_CNP0376328 0.8287107034294671 0.8734388174719808 InChI=1S/C19H22O7/c1-10(2)25-17(21)9-24-15-7-6-13-11(3)14(8-16(20)23-5)19(22)26-18(13)12(15)4/h6-7,10H,8-9H2,1-5H3 348.0;708.0;808.0;1168.0;1168.0;2184.0;908.0;708.0;1256.0;1056.0;1056.0;460.0;1268.0;796.0;1068.0;1156.0;1256.0;1068.0;448.0;1068.0;348.0;448.0;1520.0;2284.0;2384.0;1168.0;448.0;1672.0;1168.0;2184.0;460.0;1572.0;1932.0;2032.0;2648.0;808.0;708.0;1056.0;1256.0 2 87.0442:[C]([C])([C])O[C]=O;91.054:[c]1[c][c][c]c([C])[c]1;149.0584:[c]1[c][c][c]c([C])c1O[C][C]=O;225.0795:[C]([C])([C])OC([C]Oc([c])c([C])[c]oc=O)=O;241.0383:[c]1[c]c2c([C])c([C][C]=O)c(=O)oc2c([C])c1O[C];243.0673:[c]1[c]c2c([C])c([C][C]=O)c(=O)oc2c([C])c1O[C];243.0893:[c]1[c]c(c([C])[c])[c]c([C])c1O[C]C(=O)O[C]([C])[C];245.1204:[c]1[c]c(c([C])[c])[c]c([C])c1O[C]C(=O)O[C]([C])[C];246.1242:[c]1[c]c(c([C])[c])[c]c([C])c1O[C]C(=O)O[C]([C])[C];247.1012:[c]1[c]c2c([C])c([C]C(=O)O[C])c(=O)oc2c([C])[c]1;257.0817:[c]1[c]c(c([C])c([C]C(=O)O[C])c=O)[c]c([C])c1O[C];259.0488:[c]1[c]c2[c]c([C]C(=O)O[C])c(=O)oc2c([C])c1O[C];259.0996:[c]1[c]c(c([C])c([C]C(=O)O[C])c=O)[c]c([C])c1O[C];263.1314:[c]1[c]c(c([C])[c])c(c([C])c1O[C]C(=O)O[C]([C])[C])o;264.1341:[c]1[c]c(c([C])[c])c(c([C])c1O[C]C(=O)O[C]([C])[C])o;273.1154:[c]1[c]c(c([C])[c]c=O)[c]c([C])c1O[C]C(=O)O[C]([C])[C];274.073:[c]1[c]c2c([C])c([C]C(=O)O[C])c(=O)oc2c([C])c1O[C];274.1198:[c]1[c]c(c([C])[c]c=O)[c]c([C])c1O[C]C(=O)O[C]([C])[C];275.0946:[c]1[c]c2c([C])c([C]C(=O)O[C])c(=O)oc2c([C])c1O[C];277.1104:[c]1[c]c2c([C])c([C]C(=O)O[C])c(=O)oc2c([C])c1O[C];279.0909:[c]1[c][c]c(c([C])c1O[C][C]=O)oc([c][C]C(=O)O[C])=O;281.1418:[c]([c][c]c([C])[c][C]C(=O)O[C])[c]O[C]C(=O)O[C]([C])[C];282.1473:[c]([c][c]c([C])[c][C]C(=O)O[C])[c]O[C]C(=O)O[C]([C])[C];289.149:[c]1[c]c(c([C])c([C])c=O)[c]c([C])c1O[C]C(=O)O[C]([C])[C];291.1258:[c]1[c]c2c([C])[c]c(=O)oc2c([C])c1O[C]C(=O)O[C]([C])[C];292.1264:[C]([C])([C])OC([C]Oc([c])c([C])c1[c]c([C])c([C])c(=O)o1)=O;293.1068:[c]1[c]c(c([C])[c][C]C(=O)O[C])c(c([C])c1O[C]C(=O)[O])o;297.0995:[C]([C])([C])OC([C]O[c]c([C])[c]oc([c][C]C(=O)O[C])=O)=O;305.1055:[c]1[c]c2c([C])c([C]C(=O)O[C])c(=O)oc2c([C])c1O[C][C]=O;307.1581:[c]([c][c]c([C])[c][C]C(=O)O[C])c([c][C])O[C]C(=O)O[C]([C])[C];309.1361:[C]([C])([C])OC([C]O[c]c([C])c([c]c([C])[c][C]C(=O)O[C])o)=O;310.144:[C]([C])([C])OC([C]O[c]c([C])c([c]c([C])[c][C]C(=O)O[C])o)=O;313.1323:[C]([C])([C])OC([C]Oc([c])c([C])[c]oc([c][C]C(=O)O[C])=O)=O;317.1422:[c]1[c]c(c([C])[c][C]C(=O)O[C])[c]c([C])c1O[C]C(=O)O[C]([C])[C];318.145:[c]1[c]c(c([C])[c][C]C(=O)O[C])[c]c([C])c1O[C]C(=O)O[C]([C])[C];319.1196:[c]1[c]c(c([C])[c][C]C(=O)O[C])c(c([C])c1O[C]C(=O)O[C][C])o;322.1386:[c]1[c]c(c([C])[c][C]C(=O)O[C])c(c([C])c1O[C]C(=O)O[C][C])o;335.1526:[c]1[c]c(c([C])[c][C]C(=O)O[C])c(c([C])c1O[C]C(=O)O[C]([C])[C])o;336.1559:[c]1[c]c(c([C])[c][C]C(=O)O[C])c(c([C])c1O[C]C(=O)O[C]([C])[C])o 362.136553044 CNP0309930 C19H22O7 87.0442:[C4H7O2]+;91.054:[C7H5+H]+H+;149.0584:[C9H7O2+H]+H+;225.0795:[C11H13O5]+;241.0383:[C14H11O4-2H]+;243.0673:[C14H11O4]+;243.0893:[C15H17O3-2H]+;245.1204:[C15H17O3]+;246.1242:[C15H17O3]+H+;247.1012:[C14H13O4+H]+H+;257.0817:[C15H15O4-2H]+;259.0488:[C14H12O5-H]+;259.0996:[C15H15O4]+;263.1314:[C15H17O4+H]+H+;264.1341:[C15H17O4+2H]+H+;273.1154:[C16H17O4]+;274.073:[C15H15O5-H]+;274.1198:[C16H17O4]+H+;275.0946:[C15H15O5]+;277.1104:[C15H15O5+H]+H+;279.0909:[C14H12O6+2H]+H+;281.1418:[C15H19O5+H]+H+;282.1473:[C15H19O5+2H]+H+;289.149:[C17H19O4+H]+H+;291.1258:[C16H17O5+H]+H+;292.1264:[C16H18O5+H]+H+;293.1068:[C15H15O6+H]+H+;297.0995:[C14H17O7]+;305.1055:[C16H15O6+H]+H+;307.1581:[C17H22O5]+H+;309.1361:[C16H20O6]+H+;310.144:[C16H20O6+H]+H+;313.1323:[C15H18O7+2H]+H+;317.1422:[C18H22O5-H]+;318.145:[C18H22O5]+;319.1196:[C17H19O6]+;322.1386:[C17H19O6+2H]+H+;335.1526:[C18H22O6]+H+;336.1559:[C18H22O6+H]+H+ UHFFFAOYSA UZEUJXJWYKBWES 640.9890804919855 87.0442_7.0;91.054_9.2;149.0584_7.8;225.0795_7.5;241.0383_9.7;243.0673_6.8;243.0893_6.3;245.1204_126.9;246.1242_17.4;247.1012_10.0;257.0817_23.8;259.0488_7.3;259.0996_7.6;263.1314_174.4;264.1341_13.5;273.1154_50.7;274.073_25.4;274.1198_7.8;275.0946_39.6;277.1104_25.4;279.0909_10.6;281.1418_117.3;282.1473_17.4;289.149_6.3;291.1258_65.0;292.1264_7.9;293.1068_34.9;297.0995_15.1;305.1055_15.7;307.1581_12.1;309.1361_66.6;310.144_6.5;313.1323_13.3;317.1422_253.7;318.145_34.9;319.1196_15.5;322.1386_7.1;335.1526_999.0;336.1559_174.4 39 74 977 977_CNP0309930 0.8223495781035198 0.8707764679945811 InChI=1S/C19H22O7/c1-8(2)17(22)25-15-14-10(4)18(23)24-12(14)6-9(3)11-7-13(20)19(5,26-11)16(15)21/h6-8,12,14-16,21H,4H2,1-3,5H3 360.0;696.0;796.0;1504.0;1056.0;1244.0;796.0;1156.0;1056.0;920.0;820.0;808.0;720.0;1504.0;1168.0;460.0;1068.0;360.0;460.0;908.0;1604.0;1868.0;1516.0;1668.0;808.0;708.0;460.0;1156.0;1392.0;1056.0;1520.0;708.0;808.0;1868.0;808.0;708.0;1044.0;960.0 2 87.0442:[C]([C])([C])C(=O)[O];91.054:[C]([C])=[C][C][C][C]=[C];149.0584:[C]([C])=[C][C]1[C](C(=[C])C(=O)O1)[C];221.0482:[C]([C])=[C][C]1[C](C(=[C])C(=O)O1)[C]([C][O])O[C]=O;225.0795:[C]([C])([C])C(=O)O[C][C](C1([C])C([C]=[C]O1)=O)[O];243.0673:C([C])(=[C][C]1[C]C(=[C])C(=O)O1)C2=[C]C(C([C])([C])O2)=O;247.1012:[C]([C])([C])C(=O)O[C]([C]1C(=[C])C(=O)O[C]1[C]=[C][C])[C];256.0619:C1([C])=[C][C]2[C](C(=[C])C(=O)O2)[C][C]C3([C])C([C]=C1O3)=O;257.0817:C1([C])=[C][C]2[C](C(=[C])C(=O)O2)[C][C]C3([C])C([C]=C1O3)=O;259.0488:[C]1=[C][C]2[C](C(=[C])C(=O)O2)[C][C](C3([C])C([C]=C1O3)=O)[O];259.0996:C1([C])=[C][C]2[C](C(=[C])C(=O)O2)[C][C]C3([C])C([C]=C1O3)=O;263.1314:[C]([C])([C])C(=O)O[C][C][C]([C]=C([C])[C]=[C])OC([C]=[C])=O;273.1154:[C]([C])([C])C(=O)O[C]1[C][C][C]=C([C])C2=[C]C(C([C])([C]1)O2)=O;274.073:C1([C])=[C][C]2[C](C(=[C])C(=O)O2)[C][C](C3([C])C([C]=C1O3)=O)[O];274.1198:[C]([C])([C])C(=O)O[C]1[C][C][C]=C([C])C2=[C]C(C([C])([C]1)O2)=O;275.0946:C1([C])=[C][C]2[C](C(=[C])C(=O)O2)[C][C](C3([C])C([C]=C1O3)=O)[O];277.1104:C1([C])=[C][C]2[C](C(=[C])C(=O)O2)[C][C](C3([C])C([C]=C1O3)=O)[O];279.0909:[C]1=[C][C]2[C](C(=[C])C(=O)O2)[C]([C](C3([C])C([C]=C1O3)=O)[O])[O];281.1418:[C]([C])([C])C(=O)O[C]([C]([C]=[C])[C])[C](C1([C])C([C]=[C]O1)=O)[O];282.1473:[C]([C])([C])C(=O)O[C]([C][C])[C](C1([C])C([C]=C([C][C])O1)=O)[O];283.0844:[C]([C])([C])C(=O)O[C]([C]C(=[C])C(=O)[O])[C](C([C])([C]=O)[O])[O];283.1224:[C]([C])([C])C(=O)O[C]([C]1C(=[C])C(=O)O[C]1[C])[C]([C]([C])[O])[O];291.1258:[C]([C])([C])C(=O)O[C]1[C][C][C]=C([C])C2=[C]C(C([C])([C]1[O])O2)=O;292.1264:[C]([C])([C])C(=O)O[C]1[C][C][C]=C([C])C2=[C]C(C([C])([C]1[O])O2)=O;293.1068:C1([C])=[C][C]2[C](C(=[C])C(=O)O2)[C]([C](C3([C])C([C]=C1O3)=O)[O])[O];295.1188:[C]([C])C(=O)O[C]1[C][C]([C]=C([C])C2=[C]C(C([C])([C]1[O])O2)=O)[O];297.0995:[C]([C])([C])C(=O)O[C]([C][C]O[C]=O)[C](C1([C])C([C]=[C]O1)=O)[O];305.1055:[C]([C])([C])C(=O)O[C]([C]1C(=[C])C(=O)O[C]1)[C]C2([C])C([C]=[C]O2)=O;307.1581:[C]([C])([C])C(=O)O[C]1[C]([C])[C][C]=C([C])C2=[C]C(C([C])([C]1[O])O2)=O;309.1361:[C]([C])([C])C(=O)O[C]1[C][C]([C]=C([C])C2=[C]C(C([C])([C]1[O])O2)=O)[O];310.144:[C]([C])([C])C(=O)O[C]1[C][C]([C]=C([C])C2=[C]C(C([C])([C]1[O])O2)=O)[O];313.1323:[C]([C])([C])C(=O)O[C]([C]1C(=[C])C(=O)O[C]1[C])[C](C([C])([C]=O)[O])[O];317.1422:[C]([C])([C])C(=O)O[C]1[C]([C]=[C])[C][C]=C([C])C2=[C]C(C([C])([C]1[O])O2)=O;318.145:[C]([C])([C])C(=O)O[C]1[C]([C]=[C])[C][C]=C([C])C2=[C]C(C([C])([C]1[O])O2)=O;319.1196:[C]([C])C(=O)O[C]1[C]2C(=[C])C(=O)O[C]2[C]=C([C])C(=[C])O[C]([C])[C]1[O];322.1386:[C]([C])([C])C(=O)O[C]1[C]2C(=[C])C(=O)O[C]2[C]=C([C])[C]O[C]([C])[C]1[O];335.1526:[C]([C])([C])C(=O)O[C]1[C]2C(=[C])C(=O)O[C]2[C]=C([C])C(=[C])O[C]([C])[C]1[O];336.1559:[C]([C])([C])C(=O)O[C]1[C]2C(=[C])C(=O)O[C]2[C]=C([C])C(=[C])O[C]([C])[C]1[O] 362.136553044 CNP0265772 C19H22O7 87.0442:[C4H7O2]+;91.054:[C7H8-H]+;149.0584:[C9H9O2]+;221.0482:[C11H11O5-2H]+;225.0795:[C11H14O5-H]+;243.0673:[C14H12O4-H]+;247.1012:[C14H15O4]+;256.0619:[C15H14O4-2H]+;257.0817:[C15H14O4-H]+;259.0488:[C14H12O5-H]+;259.0996:[C15H14O4]+H+;263.1314:[C15H17O4+H]+H+;273.1154:[C16H18O4-H]+;274.073:[C15H15O5-H]+;274.1198:[C16H18O4]+;275.0946:[C15H15O5]+;277.1104:[C15H15O5+H]+H+;279.0909:[C14H12O6+2H]+H+;281.1418:[C15H18O5+2H]+H+;282.1473:[C15H19O5+2H]+H+;283.0844:[C13H16O7-H]+;283.1224:[C14H18O6]+H+;291.1258:[C16H20O5-H]+;292.1264:[C16H20O5]+;293.1068:[C15H15O6+H]+H+;295.1188:[C15H17O6+H]+H+;297.0995:[C14H16O7]+H+;305.1055:[C16H16O6]+H+;307.1581:[C17H20O5+2H]+H+;309.1361:[C16H20O6]+H+;310.144:[C16H20O6+H]+H+;313.1323:[C15H18O7+2H]+H+;317.1422:[C18H22O5-H]+;318.145:[C18H22O5]+;319.1196:[C17H19O6]+;322.1386:[C17H21O6]+H+;335.1526:[C18H22O6]+H+;336.1559:[C18H22O6+H]+H+ UHFFFAOYSA VNWWYHVDLJUYFM 639.0352665449411 87.0442_7.0;91.054_9.2;149.0584_7.8;221.0482_13.8;225.0795_7.5;243.0673_6.8;247.1012_10.0;256.0619_12.8;257.0817_23.8;259.0488_7.3;259.0996_7.6;263.1314_174.4;273.1154_50.7;274.073_25.4;274.1198_7.8;275.0946_39.6;277.1104_25.4;279.0909_10.6;281.1418_117.3;282.1473_17.4;283.0844_7.0;283.1224_6.5;291.1258_65.0;292.1264_7.9;293.1068_34.9;295.1188_17.4;297.0995_15.1;305.1055_15.7;307.1581_12.1;309.1361_66.6;310.144_6.5;313.1323_13.3;317.1422_253.7;318.145_34.9;319.1196_15.5;322.1386_7.1;335.1526_999.0;336.1559_174.4 38 74 977 977_CNP0265772 0.8920938377059329 0.870673524977271 InChI=1S/C19H22O7/c1-9(2)17(22)25-14-7-19(4)15(21)6-12(26-19)11(8-20)5-13-16(14)10(3)18(23)24-13/h5-6,9,13-14,16,20H,3,7-8H2,1-2,4H3 360.0;696.0;796.0;1056.0;1604.0;1244.0;1144.0;808.0;908.0;920.0;820.0;808.0;720.0;1156.0;1256.0;1168.0;460.0;1068.0;360.0;460.0;908.0;1592.0;1868.0;1592.0;1156.0;808.0;708.0;460.0;1156.0;796.0;1520.0;708.0;808.0;808.0;708.0;896.0;960.0 2 87.0442:[C]([C])([C])C(=O)[O];149.0584:C(=[C])([C])C1=[C]C(C([C])([C])O1)=O;219.016:C1(=[C])[C][C]([C]=C([C][O])C(=[C][C]=O)[O])OC1=O;221.0482:C1(=[C])[C]([C]([C]=[C][C][O])OC1=O)[C]([C])O[C]=O;225.0795:C1(=[C])[C]([C]([C]=[C][C][O])OC1=O)[C]([C])O[C]=O;243.0673:C1(=[C])[C]2[C]([C]=[C]C3=[C]C(C([C])([C][C]2)O3)=O)OC1=O;247.1012:C1(=[C])[C]2[C]([C]=[C]C3=[C]C(C([C])([C][C]2)O3)=O)OC1=O;256.0619:C1(=[C])[C]2[C]([C]=C([C])C3=[C]C(C([C])([C][C]2)O3)=O)OC1=O;257.0817:C1(=[C])[C]2[C]([C]=C([C])C3=[C]C(C([C])([C][C]2)O3)=O)OC1=O;259.0488:C1(=[C])[C]2[C]([C]=[C]C3=[C]C(C([C])([C][C]2[O])O3)=O)OC1=O;259.0996:C1(=[C])[C]2[C]([C]=C([C])C3=[C]C(C([C])([C][C]2)O3)=O)OC1=O;263.1314:[C]([C])([C])C(=O)O[C]1[C]C2([C])C([C]=C([C]=[C][C][C]1)O2)=O;264.1341:[C]([C])([C])C(=O)O[C]1[C]C2([C])C([C]=C([C]=[C][C][C]1)O2)=O;273.1154:[C]([C])([C])C(=O)O[C]1[C]C2([C])C([C]=C(C(=[C][C][C]1)[C])O2)=O;274.073:C1(=[C])[C]2[C]([C]=C([C][O])C3=[C]C(C([C])([C][C]2)O3)=O)OC1=O;274.1198:[C]([C])([C])C(=O)O[C]1[C]C2([C])C([C]=C(C(=[C][C][C]1)[C])O2)=O;275.0946:C1(=[C])[C]2[C]([C]=C([C][O])C3=[C]C(C([C])([C][C]2)O3)=O)OC1=O;277.1104:C1(=[C])[C]2[C]([C]=C([C][O])C3=[C]C(C([C])([C][C]2)O3)=O)OC1=O;279.0909:C1(=[C])[C]2[C]([C]=C([C][O])C3=[C]C([C]([C][C]2[O])O3)=O)OC1=O;281.1418:[C]([C])([C])C(=O)O[C]([C][C]([C])O[C]=[C])[C]1C(=[C])C(=O)O[C]1;282.1473:[C]([C])([C])C(=O)O[C]([C]C1([C])C([C]=C([C][C][O])O1)=O)[C][C];283.1224:[C]([C])([C])C(=O)O[C]([C]C1([C])C([C]=[C]O1)=O)[C][C]O[C]=O;289.149:[C]([C])([C])C(=O)O[C]1[C]C2([C])C([C]=C([C]=[C][C][C]1[C]=[C])O2)=O;291.1258:[C]([C])([C])C(=O)O[C]1[C]C2([C])C([C]=C(C(=[C][C][C]1)[C][O])O2)=O;292.1264:[C]([C])([C])C(=O)O[C]1[C]C2([C])C([C]=C(C(=[C][C][C]1)[C][O])O2)=O;293.1068:C1(=[C])[C]2[C]([C]=C([C][O])C3=[C]C(C([C])([C][C]2[O])O3)=O)OC1=O;295.1188:[C]([C])C(=O)O[C]1[C]C2([C])C([C]=C(C(=[C][C]([C]1)[O])[C][O])O2)=O;305.1055:[C]([C])([C])C(=O)O[C]([C]C1([C])C([C]=[C]O1)=O)[C]2C(=[C])C(=O)O[C]2;307.1581:[C]([C])([C])C(=O)O[C]1[C]C2([C])C([C]=C(C(=[C][C][C]1[C])[C][O])O2)=O;309.1361:[C]([C])([C])C(=O)O[C]1[C]C2([C])C([C]=C(C(=[C][C]([C]1)[O])[C][O])O2)=O;310.144:[C]([C])([C])C(=O)O[C]1[C]C2([C])C([C]=C(C(=[C][C]([C]1)[O])[C][O])O2)=O;317.1422:[C]([C])([C])C(=O)O[C]1[C]C2([C])C([C]=C(C(=[C][C][C]1[C]=[C])[C][O])O2)=O;318.145:[C]([C])([C])C(=O)O[C]1[C]C2([C])C([C]=C(C(=[C][C][C]1[C]=[C])[C][O])O2)=O;319.1196:[C]([C])([C])C(=O)O[C]1[C][C]2C([C]=C([C]=[C][C]3[C]1C(=[C])C(=O)O3)O2)=O;322.1386:[C]([C])([C])C(=O)O[C]1[C][C]([C])O[C]C(=[C][C]2[C]1C(=[C])C(=O)O2)[C][O];335.1526:[C]([C])([C])C(=O)O[C]1[C][C]([C])OC(=[C])C(=[C][C]2[C]1C(=[C])C(=O)O2)[C][O];336.1559:[C]([C])([C])C(=O)O[C]1[C][C]([C])OC(=[C])C(=[C][C]2[C]1C(=[C])C(=O)O2)[C][O] 362.136553044 CNP0176924 C19H22O7 87.0442:[C4H7O2]+;149.0584:[C9H8O2]+H+;219.016:[C11H9O5-2H]+;221.0482:[C11H11O5-2H]+;225.0795:[C11H11O5+H]+H+;243.0673:[C14H12O4-H]+;247.1012:[C14H12O4+2H]+H+;256.0619:[C15H14O4-2H]+;257.0817:[C15H14O4-H]+;259.0488:[C14H12O5-H]+;259.0996:[C15H14O4]+H+;263.1314:[C15H17O4+H]+H+;264.1341:[C15H17O4+2H]+H+;273.1154:[C16H18O4-H]+;274.073:[C15H15O5-H]+;274.1198:[C16H18O4]+;275.0946:[C15H15O5]+;277.1104:[C15H15O5+H]+H+;279.0909:[C14H12O6+2H]+H+;281.1418:[C15H18O5+2H]+H+;282.1473:[C15H19O5+2H]+H+;283.1224:[C14H16O6+2H]+H+;289.149:[C17H19O4+H]+H+;291.1258:[C16H20O5-H]+;292.1264:[C16H20O5]+;293.1068:[C15H15O6+H]+H+;295.1188:[C15H17O6+H]+H+;305.1055:[C16H18O6-H]+;307.1581:[C17H20O5+2H]+H+;309.1361:[C16H20O6]+H+;310.144:[C16H20O6+H]+H+;317.1422:[C18H22O5-H]+;318.145:[C18H22O5]+;319.1196:[C17H16O6+2H]+H+;322.1386:[C17H21O6]+H+;335.1526:[C18H22O6]+H+;336.1559:[C18H22O6+H]+H+ UHFFFAOYSA IXKMCWHVMLFWQY 638.9597199254313 87.0442_7.0;149.0584_7.8;219.016_6.8;221.0482_13.8;225.0795_7.5;243.0673_6.8;247.1012_10.0;256.0619_12.8;257.0817_23.8;259.0488_7.3;259.0996_7.6;263.1314_174.4;264.1341_13.5;273.1154_50.7;274.073_25.4;274.1198_7.8;275.0946_39.6;277.1104_25.4;279.0909_10.6;281.1418_117.3;282.1473_17.4;283.1224_6.5;289.149_6.3;291.1258_65.0;292.1264_7.9;293.1068_34.9;295.1188_17.4;305.1055_15.7;307.1581_12.1;309.1361_66.6;310.144_6.5;317.1422_253.7;318.145_34.9;319.1196_15.5;322.1386_7.1;335.1526_999.0;336.1559_174.4 37 74 977 977_CNP0176924 0.8918984040493058 0.8665515705076829 InChI=1S/C19H22O7/c1-9-5-13(23)18(15-4-3-12(22)16(8-20)26-15)19-17(9)14(24)7-11(25-19)6-10(2)21/h5,7,12,15-16,20,22-23H,3-4,6,8H2,1-2H3 808.0;696.0;796.0;1520.0;1404.0;1268.0;1168.0;1168.0;808.0;1268.0;1651.0;1068.0;1068.0;1068.0;808.0;808.0;708.0;1792.0;1892.0;708.0;696.0;808.0;708.0;972.0;808.0;1508.0;1068.0;1920.0;1651.0;1044.0;1044.0;896.0;1072.0;348.0;1780.0;1508.0;2184.0;1056.0;1156.0;348.0;960.0 2 87.0442:[C]([C])([C][C][O])[O];149.0584:c1([C])[c]c([c][c]c1c([c])=O)[O];225.0795:c1([C])[c]c(c([C]O[C]([C][O])[C][O])c([c]1)o)[O];238.0512:c1([C])[c][c]c([C][C])c2c1c([c]c([C]C([C])=O)o2)=O;239.0628:c1([C])[c][c]c([C][C])c2c1c([c]c([C]C([C])=O)o2)=O;241.0383:c1([C])[c][c]c([C][O])c2c1c([c]c([C]C([C])=O)o2)=O;243.0673:c1([C])[c]c(c([C])c2c1c([c]c([C]C([C])=O)o2)=O)[O];243.0893:c1([C])[c][c]c([C][C])c2c1c([c]c([C]C([C])=O)o2)=O;245.1204:c1([C])[c]c(c([C][C])c2c1c([c]c([C][C][C])o2)=O)[O];247.1012:[C]1[C][C]([C]([C])O[C]1c2c([c]c([C])c(c=O)[c]2)[O])[O];255.1055:[C]([C])[C]c1[c][c]c([C])c2c([c]c([C]C([C])=O)oc21)=O;256.0619:c1([C])[c][c]c([C]([C])[O])c2c1c([c]c([C]C([C])=O)o2)=O;257.0817:c1([C])[c]c(c([C][C])c2c1c([c]c([C]C([C])=O)o2)=O)[O];259.0488:c1([C])[c]c(c([C][O])c2c1c([c]c([C]C([C])=O)o2)=O)[O];259.0996:c1([C])[c]c(c([C][C])c2c1c([c]c([C]C([C])=O)o2)=O)[O];263.1314:[C]([C][C]([C][C][O])[O])[C]c1c([c]c([C])c(c([c])=O)[c]1)[O];264.1341:[C]([C][C]([C][C][O])[O])[C]c1c([c]c([C])c(c([c])=O)[c]1)[O];273.1154:[C]([C])[C]c1c([c]c([C])c2c([c]c([C]C([C])=O)oc21)=O)[O];274.073:[C]1[C][C]([C]O[C]1c2c([c]c([C])c3c([c][c]oc32)=O)[O])[O];274.1198:[C]([C])[C]c1c([c]c([C])c2c([c]c([C]C([C])=O)oc21)=O)[O];275.0946:c1([C])[c]c(c([C]([C])[O])c2c1c([c]c([C]C([C])=O)o2)=O)[O];277.1104:[C]1[C][C]([C]([C][O])O[C]1c2c([c]c([C])c(c([c])=O)[c]2)[O])[O];279.0909:[C]1[C][C]([C]([C][O])O[C]1c2c([c]c([C])c(c=O)c2o)[O])[O];281.1418:[C]1[C][C]([C]([C][O])O[C]1c2c([c]c([C])[c]c2o[c][C])[O])[O];283.0844:[C]([C][C])[C]c1c([c]c([C])c2c([c]c([C]C([C])=O)oc21)=O)[O];283.1224:C([C])([C]c([c])o[c]c([c][O])[C]([C])O[C]([C][O])[C]([C])[O])=O;289.149:[C]([C][C][O])[C]c1c([c]c([C])c2c([c]c([C][C][C])oc21)=O)[O];291.1258:[C]1[C][C]([C]([C][O])O[C]1c2c([c]c([C])[c]c2oc([C])[c])[O])[O];292.1264:[C]1[C][C]([C]([C][O])O[C]1c2c([c]c([C])[c]c2oc([C])[c])[O])[O];293.1068:[C]1[C][C]([C]([C][O])O[C]1c2c([c][c]c3c([c][c]oc32)=O)[O])[O];295.1188:[C]1[C][C]([C]([C][O])O[C]1c2c([c]c([C])c(c([c])=O)c2o)[O])[O];305.1055:[C]1[C][C]([C]([C][O])O[C]1c2c([c]c([C])c3c([c][c]oc32)=O)[O])[O];307.1581:[C]([C][C]([C][C][O])[O])[C]c1c([c]c([C])[c]c1o[c][C]C([C])=O)[O];309.1361:[C]1[C][C]([C]([C][O])O[C]1c2c([c][c][c]c2o[c][C]C([C])=O)[O])[O];310.144:[c]([C])[c]c(c([C]([C])O[C]([C][O])[C]([C])[O])[c]o[c][C]C([C])=O)[O];317.1422:[C]1[C][C]([C]([C])O[C]1c2c([c]c([C])[c]c2oc([C]C([C])=O)[c])[O])[O];318.145:[C]1[C][C]([C]([C])O[C]1c2c([c]c([C])[c]c2oc([C]C([C])=O)[c])[O])[O];319.1196:[C]1[C][C]([C]([C][O])O[C]1c2c([c]c([C])c3c([c]c([C])oc32)=O)[O])[O];322.1386:[C]1[C][C]([C]([C][O])O[C]1c2c([c]c([C])[c]c2o[c][C]C([C])=O)[O])[O];335.1526:[C]1[C][C]([C]([C][O])O[C]1c2c([c]c([C])[c]c2oc([C]C([C])=O)[c])[O])[O];336.1559:[C]1[C][C]([C]([C][O])O[C]1c2c([c]c([C])[c]c2oc([C]C([C])=O)[c])[O])[O] 362.136553044 CNP0386891 C19H22O7 87.0442:[C4H8O2-H]+;149.0584:[C9H6O2+2H]+H+;225.0795:[C11H12O5]+H+;238.0512:[C15H12O3-2H]+;239.0628:[C15H12O3-H]+;241.0383:[C14H10O4-H]+;243.0673:[C14H12O4-H]+;243.0893:[C15H12O3+2H]+H+;245.1204:[C15H14O3+2H]+H+;247.1012:[C14H14O4]+H+;255.1055:[C16H14O3]+H+;256.0619:[C15H12O4]+;257.0817:[C15H14O4-H]+;259.0488:[C14H12O5-H]+;259.0996:[C15H14O4]+H+;263.1314:[C15H17O4+H]+H+;264.1341:[C15H17O4+2H]+H+;273.1154:[C16H16O4]+H+;274.073:[C15H13O5]+H+;274.1198:[C16H16O4+H]+H+;275.0946:[C15H14O5]+H+;277.1104:[C15H17O5]+;279.0909:[C14H16O6-H]+;281.1418:[C15H18O5+2H]+H+;283.0844:[C17H15O4]+;283.1224:[C14H18O6]+H+;289.149:[C17H18O4+2H]+H+;291.1258:[C16H19O5]+;292.1264:[C16H19O5]+H+;293.1068:[C15H14O6+2H]+H+;295.1188:[C15H17O6+H]+H+;305.1055:[C16H17O6]+;307.1581:[C17H21O5+H]+H+;309.1361:[C16H18O6+2H]+H+;310.144:[C16H21O6]+H+;317.1422:[C18H20O5]+H+;318.145:[C18H20O5+H]+H+;319.1196:[C17H19O6]+;322.1386:[C17H21O6]+H+;335.1526:[C18H22O6]+H+;336.1559:[C18H22O6+H]+H+ UHFFFAOYSA JLOCEGBYKFJTGE 635.9347481100748 87.0442_7.0;149.0584_7.8;225.0795_7.5;238.0512_25.4;239.0628_7.1;241.0383_9.7;243.0673_6.8;243.0893_6.3;245.1204_126.9;247.1012_10.0;255.1055_14.0;256.0619_12.8;257.0817_23.8;259.0488_7.3;259.0996_7.6;263.1314_174.4;264.1341_13.5;273.1154_50.7;274.073_25.4;274.1198_7.8;275.0946_39.6;277.1104_25.4;279.0909_10.6;281.1418_117.3;283.0844_7.0;283.1224_6.5;289.149_6.3;291.1258_65.0;292.1264_7.9;293.1068_34.9;295.1188_17.4;305.1055_15.7;307.1581_12.1;309.1361_66.6;310.144_6.5;317.1422_253.7;318.145_34.9;319.1196_15.5;322.1386_7.1;335.1526_999.0;336.1559_174.4 41 74 977 977_CNP0386891 0.8214814146079682 0.8648433688598087 InChI=1S/C19H22O7/c1-6-24-18(21)12(4)25-15-8-7-13-10(2)14(9-16(20)23-5)19(22)26-17(13)11(15)3/h7-8,12H,6,9H2,1-5H3 708.0;708.0;808.0;1168.0;1056.0;1256.0;1056.0;2184.0;808.0;1256.0;1056.0;1056.0;460.0;808.0;708.0;808.0;708.0;1156.0;1256.0;1068.0;696.0;1068.0;696.0;896.0;2284.0;2384.0;1168.0;448.0;1268.0;1520.0;2184.0;908.0;1572.0;1932.0;2032.0;2648.0;808.0;708.0;460.0;1256.0 2 87.0442:[C]([C])C(=O)O[C];91.054:[c]1[c][c][c]c([C])[c]1;149.0584:[c]1[c][c]c(c([C])c1O[C][C])o;219.016:[c]1[c][c]c(c([C])c1O[C]([C])C(=O)[O])oc=O;221.0482:[c]1[c][c]c(c([C])c1O[C]([C])C(=O)[O])oc=O;225.0795:[C]([C])OC([C]([C])Oc([c])c([C])[c]oc=O)=O;243.0673:[c]1[c]c2c([C])[c]c(=O)oc2c([C])c1O[C]([C])[C]=O;243.0893:[C]([C])OC([C]([C])Oc1[c][c]c(c([C])[c])[c]c1[C])=O;245.1204:[C]([C])OC([C]([C])Oc1[c][c]c(c([C])[c])[c]c1[C])=O;246.1242:[C]([C])OC([C]([C])Oc1[c][c]c(c([C])[c])[c]c1[C])=O;247.1012:[c]1[c]c2c([C])c([C]C(=O)O[C])c(=O)oc2c([C])[c]1;256.0619:[c]1[c]c2c([C])c([C][C]=O)c(=O)oc2c([C])c1O[C][C];257.0817:[c]1[c]c2c([C])c([C][C]=O)c(=O)oc2c([C])c1O[C][C];259.0488:[c]1[c]c2c([C])[c]c(=O)oc2c([C])c1O[C]([C])C(=O)[O];259.0996:[c]1[c]c2c([C])c([C])c(=O)oc2c([C])c1O[C]([C])[C]=O;263.1314:[C]([C])OC([C]([C])Oc1[c][c]c(c([C])[c])c(c1[C])o)=O;264.1341:[C]([C])OC([C]([C])Oc1[c][c]c(c([C])[c])c(c1[C])o)=O;273.1154:[C]([C])OC([C]([C])Oc1[c][c]c(c([C])[c]c=O)[c]c1[C])=O;274.073:[c]1[c]c2c([C])[c]c(=O)oc2c([C])c1O[C]([C])C(=O)O[C];274.1198:[C]([C])OC([C]([C])Oc1[c][c]c(c([C])[c]c=O)[c]c1[C])=O;275.0946:[c]1[c]c2c([C])[c]c(=O)oc2c([C])c1O[C]([C])C(=O)O[C];277.1104:[c]1[c]c2c([C])[c]c(=O)oc2c([C])c1O[C]([C])C(=O)O[C];281.1418:[C]([C])OC([C]([C])O[c][c][c][c]c([C])[c][C]C(=O)O[C])=O;282.1473:[C]([C])OC([C]([C])O[c][c][c][c]c([C])[c][C]C(=O)O[C])=O;289.149:[C]([C])OC([C]([C])Oc1[c][c]c(c([C])c([C])c=O)[c]c1[C])=O;291.1258:[C]([C])OC([C]([C])Oc1[c][c]c2c([C])[c]c(=O)oc2c1[C])=O;292.1264:[c]1[c]c(c([C])[c][C]C(=O)O[C])[c]c([C])c1O[C]([C])C(=O)[O];293.1068:[c]1[c][c]c(c([C])c1O[C]([C])[C]=O)oc([c][C]C(=O)O[C])=O;297.0995:[C]([C])OC([C]([C])O[c]c([C])[c]oc([c][C]C(=O)O[C])=O)=O;305.1055:[c]1[c]c2[c]c([C]C(=O)O[C])c(=O)oc2c([C])c1O[C]([C])[C]=O;307.1581:[C]([C])OC([C]([C])Oc([c][c][c]c([C])[c][C]C(=O)O[C])[c][C])=O;309.1361:[C]([C])OC([C]([C])O[c]c([C])c([c]c([C])[c][C]C(=O)O[C])o)=O;310.144:[C]([C])OC([C]([C])O[c]c([C])c([c]c([C])[c][C]C(=O)O[C])o)=O;313.1323:[C]([C])OC([C]([C])Oc([c])c([C])[c]oc([c][C]C(=O)O[C])=O)=O;317.1422:[C]([C])OC([C]([C])Oc1[c][c]c(c([C])[c][C]C(=O)O[C])[c]c1[C])=O;318.145:[C]([C])OC([C]([C])Oc1[c][c]c(c([C])[c][C]C(=O)O[C])[c]c1[C])=O;319.1196:[c]1[c]c2c([C])c([C]C(=O)O[C])c(=O)oc2c([C])c1O[C]([C])[C]=O;322.1386:[c]1[c]c(c([C])[c][C]C(=O)O[C])c(c([C])c1O[C]([C])C(=O)O[C])o;335.1526:[C]([C])OC([C]([C])Oc1[c][c]c(c([C])[c][C]C(=O)O[C])c(c1[C])o)=O;336.1559:[C]([C])OC([C]([C])Oc1[c][c]c(c([C])[c][C]C(=O)O[C])c(c1[C])o)=O 362.136553044 CNP0153898 C19H22O7 87.0442:[C4H6O2]+H+;91.054:[C7H5+H]+H+;149.0584:[C9H9O2]+;219.016:[C11H9O5-2H]+;221.0482:[C11H9O5]+;225.0795:[C11H13O5]+;243.0673:[C14H12O4-H]+;243.0893:[C15H17O3-2H]+;245.1204:[C15H17O3]+;246.1242:[C15H17O3]+H+;247.1012:[C14H13O4+H]+H+;256.0619:[C15H13O4-H]+;257.0817:[C15H13O4]+;259.0488:[C14H12O5-H]+;259.0996:[C15H14O4]+H+;263.1314:[C15H17O4+H]+H+;264.1341:[C15H17O4+2H]+H+;273.1154:[C16H17O4]+;274.073:[C15H14O5]+;274.1198:[C16H17O4]+H+;275.0946:[C15H14O5]+H+;277.1104:[C15H14O5+2H]+H+;281.1418:[C15H19O5+H]+H+;282.1473:[C15H19O5+2H]+H+;289.149:[C17H19O4+H]+H+;291.1258:[C16H17O5+H]+H+;292.1264:[C16H17O5+2H]+H+;293.1068:[C15H14O6+2H]+H+;297.0995:[C14H17O7]+;305.1055:[C16H14O6+2H]+H+;307.1581:[C17H22O5]+H+;309.1361:[C16H20O6]+H+;310.144:[C16H20O6+H]+H+;313.1323:[C15H18O7+2H]+H+;317.1422:[C18H22O5-H]+;318.145:[C18H22O5]+;319.1196:[C17H17O6+H]+H+;322.1386:[C17H19O6+2H]+H+;335.1526:[C18H22O6]+H+;336.1559:[C18H22O6+H]+H+ UHFFFAOYSA JFPDFNOZNGFYKE 634.681153030874 87.0442_7.0;91.054_9.2;149.0584_7.8;219.016_6.8;221.0482_13.8;225.0795_7.5;243.0673_6.8;243.0893_6.3;245.1204_126.9;246.1242_17.4;247.1012_10.0;256.0619_12.8;257.0817_23.8;259.0488_7.3;259.0996_7.6;263.1314_174.4;264.1341_13.5;273.1154_50.7;274.073_25.4;274.1198_7.8;275.0946_39.6;277.1104_25.4;281.1418_117.3;282.1473_17.4;289.149_6.3;291.1258_65.0;292.1264_7.9;293.1068_34.9;297.0995_15.1;305.1055_15.7;307.1581_12.1;309.1361_66.6;310.144_6.5;313.1323_13.3;317.1422_253.7;318.145_34.9;319.1196_15.5;322.1386_7.1;335.1526_999.0;336.1559_174.4 40 74 977 977_CNP0153898 0.8185652079933845 0.8623459698556908 InChI=1S/C19H22O7/c1-8-6-18-7-19(8,26)4-3-10(18)9-5-11(20)14(21)17(2,16(24)25)12(9)13(18)15(22)23/h5,10,12-14,21,26H,1,3-4,6-7H2,2H3,(H,22,23)(H,24,25) 696.0;1244.0;796.0;1392.0;1392.0;1056.0;1044.0;1044.0;1308.0;1244.0;796.0;1156.0;896.0;1508.0;1256.0;1244.0;1044.0;1044.0;1492.0;1244.0;1392.0;1044.0;696.0;1244.0;796.0;1044.0;1144.0;808.0;1056.0;1803.0;1392.0;1392.0;348.0;448.0;1044.0;960.0 2 87.0442:[C]([C]=O)([C][C])[O];238.0512:[C]1=[C]C([C](C([C])([C]1[C](C(=O)[O])[C])C(=O)[O])[O])=O;239.0628:C1(=[C]C([C](C([C])([C]1[C]C(=O)[O])C(=O)[O])[O])=O)[C];243.0893:[C]1[C][C]2C(=[C][C]=O)[C][C]([C]=O)C32[C]C(=[C])C1([C]3)[O];245.1204:[C]1[C][C]2C(=[C]C([C][O])=O)[C][C]C32[C]C(=[C])C1([C]3)[O];246.1242:[C]1[C][C]2C(=[C]C([C][O])=O)[C][C]C32[C]C(=[C])C1([C]3)[O];247.1012:[C]1[C][C]2C(=[C][C]=O)[C][C](C(=O)[O])C32[C][C]C1([C]3)[O];255.1055:[C]1[C][C]2C(=[C])[C]([C]C32[C]C(=[C])C1([C]3)[O])[C]([C])C(=O)[O];259.0996:[C]1[C][C]2C(=[C][C]=O)[C][C](C(=O)[O])C32[C]C(=[C])C1([C]3)[O];273.1154:[C]1[C][C]2C(=[C]C([C])=O)[C][C](C(=O)[O])C32[C]C(=[C])C1([C]3)[O];273.1525:[C]1[C][C]2C3=[C]C([C]([C]([C])[C]3[C]C42[C]C(=[C])C1([C]4)[O])[O])=O;274.073:[C]1[C][C]2C(=[C]C([C][O])=O)[C][C](C(=O)[O])C32[C][C]C1([C]3)[O];274.1198:[C]1[C][C]2C(=[C]C([C])=O)[C][C](C(=O)[O])C32[C]C(=[C])C1([C]3)[O];275.0946:[C]1[C][C]2C3=[C]C([C](C([C])([C]3[C][C]2[C][C]1[O])C(=O)[O])[O])=O;277.1104:[C]1[C][C]2C3=[C]C([C](C([C])([C]3[C][C]2[C][C]1[O])C(=O)[O])[O])=O;279.0909:C12=[C]C([C](C([C])([C]1[C](C(=O)[O])[C]([C])[C]2[C])C(=O)[O])[O])=O;281.1418:C1(=[C])[C]C([C]C1([C])[O])([C][C])[C]([C][C]([C])C(=O)[O])C(=O)[O];283.0844:[C]1[C][C]2C(=[C][C]=O)[C]([C]C32[C]C(=[C])C1([C]3)[O])[C]([C])C(=O)[O];283.1224:C1(=[C])[C][C]([C]C1([C])[O])[C]([C]C([C])([C][O])C(=O)[O])C(=O)[O];289.149:[C]1[C][C]2C(=[C])[C]([C]C32[C]C(=[C])C1([C]3)[O])C([C])([C][O])C(=O)[O];291.1258:[C]1[C][C]2C(=[C]C([C][O])=O)[C][C](C(=O)[O])C32[C]C(=[C])C1([C]3)[O];291.1659:[C]1[C][C]2C(=[C])[C]([C]C32[C]C(=[C])C1([C]3)[O])C([C])([C][O])C(=O)[O];292.1264:[C]1[C][C]2C(=[C]C([C][O])=O)[C][C](C(=O)[O])C32[C]C(=[C])C1([C]3)[O];293.1068:C12=[C]C([C](C([C])([C]1[C](C(=O)[O])C([C])([C])[C]2[C])C(=O)[O])[O])=O;295.1188:C12=[C]C([C](C([C])([C]1[C](C(=O)[O])C([C])([C])[C]2[C])C(=O)[O])[O])=O;297.0995:[C]1[C][C]2C3=[C]C([C]C([C])([C]3[C]C42[C]C(=[C])C1([C]4)[O])C(=O)[O])=O;305.1055:[C]1[C][C]2C3=[C]C([C]C([C])([C]3[C](C(=O)[O])[C]2[C][C]1[O])C(=O)[O])=O;307.1581:[C]1[C][C]2[C][C]([C]([C][O])C32[C]C(=[C])C1([C]3)[O])C([C])([C][O])C(=O)[O];309.1361:C1(=[C])[C]C([C]C1([C])[O])([C][C])[C]([C]C([C])([C][O])C(=O)[O])C(=O)[O];310.144:C1(=[C])[C]C([C]C1([C])[O])([C][C])[C]([C]C([C])([C][O])C(=O)[O])C(=O)[O];317.1422:[C]1[C][C]2C3=[C]C([C](C([C])([C]3[C]C42[C]C(=[C])C1([C]4)[O])C(=O)[O])[O])=O;318.145:[C]1[C][C]2C3=[C]C([C](C([C])([C]3[C]C42[C]C(=[C])C1([C]4)[O])C(=O)[O])[O])=O;319.1196:[C]1[C][C]2C(=[C])[C]([C](C(=O)[O])C32[C]C(=[C])C1([C]3)[O])[C]([C][O])C(=O)[O];322.1386:[C]1[C][C]2[C][C]([C](C(=O)[O])C32[C]C(=[C])C1([C]3)[O])C([C])([C][O])C(=O)[O];335.1526:[C]1[C][C]2C(=[C])[C]([C](C(=O)[O])C32[C]C(=[C])C1([C]3)[O])C([C])([C][O])C(=O)[O];336.1559:[C]1[C][C]2C(=[C])[C]([C](C(=O)[O])C32[C]C(=[C])C1([C]3)[O])C([C])([C][O])C(=O)[O] 362.136553044 CNP0089950 C19H22O7 87.0442:[C4H4O2+2H]+H+;238.0512:[C11H10O6]+;239.0628:[C11H11O6]+;243.0893:[C15H14O3]+H+;245.1204:[C15H17O3]+;246.1242:[C15H17O3]+H+;247.1012:[C14H14O4]+H+;255.1055:[C16H17O3-2H]+;259.0996:[C15H16O4-H]+;273.1154:[C16H15O4+H]+H+;273.1525:[C17H18O3+2H]+H+;274.073:[C15H16O5-2H]+;274.1198:[C16H15O4+2H]+H+;275.0946:[C15H17O5-2H]+;277.1104:[C15H17O5]+;279.0909:[C14H15O6]+;281.1418:[C15H19O5+H]+H+;283.0844:[C17H17O4-2H]+;283.1224:[C14H18O6]+H+;289.149:[C17H20O4]+H+;291.1258:[C16H18O5]+H+;291.1659:[C17H20O4+2H]+H+;292.1264:[C16H18O5+H]+H+;293.1068:[C15H17O6]+;295.1188:[C15H17O6+H]+H+;297.0995:[C18H18O4-H]+;305.1055:[C16H16O6]+H+;307.1581:[C17H21O5+H]+H+;309.1361:[C16H21O6]+;310.144:[C16H21O6]+H+;317.1422:[C18H20O5]+H+;318.145:[C18H20O5+H]+H+;319.1196:[C17H19O6]+;322.1386:[C17H21O6]+H+;335.1526:[C18H22O6]+H+;336.1559:[C18H22O6+H]+H+ UHFFFAOYSA NAOFYNMJUGRAFS 632.848391011086 87.0442_7.0;238.0512_25.4;239.0628_7.1;243.0893_6.3;245.1204_126.9;246.1242_17.4;247.1012_10.0;255.1055_14.0;259.0996_7.6;273.1154_50.7;273.1525_17.4;274.073_25.4;274.1198_7.8;275.0946_39.6;277.1104_25.4;279.0909_10.6;281.1418_117.3;283.0844_7.0;283.1224_6.5;289.149_6.3;291.1258_65.0;291.1659_12.4;292.1264_7.9;293.1068_34.9;295.1188_17.4;297.0995_15.1;305.1055_15.7;307.1581_12.1;309.1361_66.6;310.144_6.5;317.1422_253.7;318.145_34.9;319.1196_15.5;322.1386_7.1;335.1526_999.0;336.1559_174.4 36 74 977 977_CNP0089950 0.8420866123335087 0.8618289357161653 InChI=1S/C19H22O7/c1-9-15-13(25-11(3)21)7-19(4)14(22)6-5-12(8-24-10(2)20)16(19)17(15)26-18(9)23/h8,13,15-17H,1,5-7H2,2-4H3 696.0;696.0;796.0;1256.0;1404.0;820.0;720.0;820.0;972.0;1244.0;820.0;920.0;1256.0;1256.0;920.0;1156.0;796.0;696.0;1044.0;1492.0;1604.0;1180.0;612.0;708.0;1044.0;1144.0;708.0;1492.0;708.0;808.0;808.0;708.0;360.0;796.0 2 87.0442:C([C])(=O)O[C][C];149.0584:[C]1[C]C(=[C][O])[C]C([C])([C])C1=O;225.0795:C(=[C])([C][C]([C][C]([C])[C]=O)OC([C])=O)C(=O)[O];243.0893:[C]1[C]C(=[C])[C]2[C]3[C](C(=[C])C(=O)O3)[C][C]C2([C])C1=O;245.1204:[C]1[C]C(=[C])[C]2[C]3[C](C(=[C])C(=O)O3)[C][C]C2([C])C1=O;246.1242:[C]1[C]C(=[C])[C]2[C]3[C](C(=[C])C(=O)O3)[C][C]C2([C])C1=O;247.1012:[C]1[C][C][C]2[C]3[C](C(=[C])C(=O)O3)[C]([C]C2([C])C1=O)[O];259.0488:[C]1[C]C(=[C]O[C]=O)[C]([C]2[C]C(=[C])C(=O)O2)[C]([C])C1=O;259.0996:[C]1[C]C(=[C])[C]2[C]3[C](C(=[C])C(=O)O3)[C]([C]C2([C])C1=O)[O];263.1314:[C]1[C]C(=[C])[C]2[C]3[C](C(=[C])C(=O)O3)[C]([C]C2([C])C1=O)[O];264.1341:C1(=[C])[C]2[C]([C][C]([C])[C](C([C])=[C])[C]2OC1=O)OC([C])=O;273.1154:[C][C]C(=[C])[C]1[C]2[C](C(=[C])C(=O)O2)[C]([C][C]1[C])OC([C])=O;274.073:[C]1[C]C(=[C][O])[C]2[C]3[C](C(=[C])C(=O)O3)[C]([C]C2([C])C1=O)[O];274.1198:[C][C]C(=[C])[C]1[C]2[C](C(=[C])C(=O)O2)[C]([C][C]1[C])OC([C])=O;275.0946:[C]1[C]C(=[C]OC([C])=O)[C]([C]2[C]C(=[C])C(=O)O2)[C]([C])C1=O;277.1104:[C]1[C]C(=[C]OC([C])=O)[C]([C]2[C]C(=[C])C(=O)O2)[C]([C])C1=O;279.0909:C1(=[C])[C]([C]OC([C])=O)[C]([C]C([C])=[C]OC([C])=O)OC1=O;281.1418:C([C])(=O)O[C]=C([C])[C]C([C])([C][C]([C])OC([C])=O)C([C])=O;283.1224:C([C])(=O)O[C]=[C][C]1[C]([C][C]([C]C1([C])[C]=O)OC([C])=O)[O];289.149:[C]1[C]C(=[C])[C]2[C][C](C(=[C])[C]=O)[C]([C]C2([C])C1=O)OC([C])=O;291.1258:[C]1[C][C][C]2[C]3[C](C(=[C])C(=O)O3)[C]([C]C2([C])C1=O)OC([C])=O;292.1264:[C]1[C]C(=[C]OC([C])=O)[C]2[C][C][C]([C]C2([C])C1=O)OC([C])=O;293.1068:[C][C]C(=[C]OC([C])=O)[C][C]1[C](C(=[C])C(=O)O1)[C]OC([C])=O;295.1188:[C][C]C(=[C]OC([C])=O)[C][C]1[C](C(=[C])C(=O)O1)[C]OC([C])=O;305.1055:[C]1[C]C(=[C]O[C]=O)[C]2[C]3[C](C(=[C])C(=O)O3)[C]([C]C2([C])C1=O)[O];307.1581:[C](=[C])[C][C]([C]C([C])(C([C])=O)[C]C([C])=[C]OC([C])=O)OC([C])=O;309.1361:[C]1[C]C(=[C]OC([C])=O)[C]2[C]([C][C]([C]C2([C])C1=O)OC([C])=O)[O];310.144:[C]1[C]C(=[C]OC([C])=O)[C]2[C]([C][C]([C]C2([C])C1=O)OC([C])=O)[O];317.1422:[C]1[C]C(=[C]OC([C])=O)[C]2[C][C]([C]=[C])[C]([C]C2([C])C1=O)OC([C])=O;318.145:[C]1[C]C(=[C]OC([C])=O)[C]2[C][C]([C]=[C])[C]([C]C2([C])C1=O)OC([C])=O;319.1196:[C]1[C]C(=[C][O])[C]2[C]3[C](C(=[C])C(=O)O3)[C]([C]C2([C])C1=O)OC([C])=O;322.1386:C1(=[C])[C]2[C]([C][C]([C])[C](C([C])=[C]OC([C])=O)[C]2OC1=O)OC([C])=O;335.1526:[C][C]C(=[C]OC([C])=O)[C]1[C]2[C](C(=[C])C(=O)O2)[C]([C][C]1[C])OC([C])=O;336.1559:[C][C]C(=[C]OC([C])=O)[C]1[C]2[C](C(=[C])C(=O)O2)[C]([C][C]1[C])OC([C])=O 362.136553044 CNP0223961 C19H22O7 87.0442:[C4H6O2]+H+;149.0584:[C9H11O2-2H]+;225.0795:[C11H12O5]+H+;243.0893:[C15H16O3-H]+;245.1204:[C15H16O3]+H+;246.1242:[C15H16O3+H]+H+;247.1012:[C14H15O4]+;259.0488:[C14H13O5-2H]+;259.0996:[C15H16O4-H]+;263.1314:[C15H16O4+2H]+H+;264.1341:[C15H17O4+2H]+H+;273.1154:[C16H19O4-2H]+;274.073:[C15H16O5-2H]+;274.1198:[C16H19O4-H]+;275.0946:[C15H16O5-H]+;277.1104:[C15H16O5]+H+;279.0909:[C14H15O6]+;281.1418:[C15H19O5+H]+H+;283.1224:[C14H16O6+2H]+H+;289.149:[C17H19O4+H]+H+;291.1258:[C16H18O5]+H+;292.1264:[C16H20O5]+;293.1068:[C15H17O6]+;295.1188:[C15H17O6+H]+H+;305.1055:[C16H16O6]+H+;307.1581:[C17H21O5+H]+H+;309.1361:[C16H20O6]+H+;310.144:[C16H20O6+H]+H+;317.1422:[C18H22O5-H]+;318.145:[C18H22O5]+;319.1196:[C17H19O6]+;322.1386:[C17H20O6+H]+H+;335.1526:[C18H22O6]+H+;336.1559:[C18H22O6+H]+H+ UHFFFAOYSA GAWZFNSNYXHYKY 632.4689560340184 87.0442_7.0;149.0584_7.8;225.0795_7.5;243.0893_6.3;245.1204_126.9;246.1242_17.4;247.1012_10.0;259.0488_7.3;259.0996_7.6;263.1314_174.4;264.1341_13.5;273.1154_50.7;274.073_25.4;274.1198_7.8;275.0946_39.6;277.1104_25.4;279.0909_10.6;281.1418_117.3;283.1224_6.5;289.149_6.3;291.1258_65.0;292.1264_7.9;293.1068_34.9;295.1188_17.4;305.1055_15.7;307.1581_12.1;309.1361_66.6;310.144_6.5;317.1422_253.7;318.145_34.9;319.1196_15.5;322.1386_7.1;335.1526_999.0;336.1559_174.4 34 74 977 977_CNP0223961 0.8913299552990231 0.8597001307265145 InChI=1S/C19H22O7/c1-9-7-11(25-16(22)17(3)8-24-17)13-10(2)15(21)26-14(13)18(4)12(20)5-6-19(9,18)23/h5-6,9,11,13-14,23H,2,7-8H2,1,3-4H3 460.0;696.0;796.0;1256.0;696.0;820.0;720.0;820.0;708.0;820.0;460.0;1256.0;1168.0;1068.0;1244.0;360.0;1044.0;1604.0;1856.0;1392.0;808.0;708.0;896.0;1144.0;348.0;1520.0;696.0;796.0;808.0;708.0;1044.0;960.0 2 87.0442:C1([C])([C]O1)[C]=O;149.0584:[C]([C])[C][C][C]1C(=[C])C(=O)O[C]1;225.0795:C1(=[C])[C]([C]([C])OC(C2([C])[C]O2)=O)[C]OC1=O;243.0893:[C]1=[C]C(C2([C])[C]3[C](C(=[C])C(=O)O3)[C][C][C]([C])[C]12)=O;245.1204:[C]1=[C]C(C2([C])[C]3[C](C(=[C])C(=O)O3)[C][C][C]([C])[C]12)=O;246.1242:[C]1=[C]C(C2([C])[C]3[C](C(=[C])C(=O)O3)[C][C][C]([C])[C]12)=O;247.1012:[C]1=[C]C(C2([C])[C]3[C](C(=[C])C(=O)O3)[C][C][C]C12[O])=O;259.0996:[C]1=[C]C(C2([C])[C]3[C](C(=[C])C(=O)O3)[C]([C][C]([C])[C]12)[O])=O;263.1314:[C]1=[C]C(C2([C])[C]3[C](C(=[C])C(=O)O3)[C][C][C]([C])C12[O])=O;264.1341:[C]1=[C]C(C2([C])[C][C]([C]=[C])[C]([C][C]([C])C12[O])O[C]=O)=O;273.1154:[C]1=[C]C(C2([C])[C][C][C]([C][C]([C])[C]12)OC(C3([C])[C]O3)=O)=O;274.1198:[C]1=[C]C(C2([C])[C][C][C]([C][C]([C])[C]12)OC(C3([C])[C]O3)=O)=O;275.0946:[C](=[C])C1([C]([C])[C][C]([C]2C(=[C])C(=O)O[C]2[C]1[C])O[C]=O)[O];277.1104:[C]1=[C]C(C2([C])[C]3[C](C(=[C])C(=O)O3)[C]([C][C]([C])C12[O])[O])=O;279.0909:C1(=[C])[C]([C]([C])OC(C2([C])[C]O2)=O)[C]([C]([C])[C]=O)OC1=O;281.1418:[C]1=[C]C(C([C])([C][C][C]OC(C2([C])[C]O2)=O)C1([C][C])[O])=O;282.1473:[C]([C])[C][C]([C]1C(=[C])C(=O)O[C]1[C][C])OC(C2([C])[C]O2)=O;283.1224:[C]1([C])[C][C]([C][C]([C]([C])[C]1[O])O[C]=O)OC(C2([C])[C]O2)=O;291.1258:[C]1=[C]C(C2([C])[C][C][C]([C][C]([C])C12[O])OC(C3([C])[C]O3)=O)=O;292.1264:[C]1=[C]C(C2([C])[C][C][C]([C][C]([C])C12[O])OC(C3([C])[C]O3)=O)=O;293.1068:[C]1=[C]C(C2([C])[C]3[C](C(=[C])C(=O)O3)[C]([C][C]C12[O])O[C]=O)=O;295.1188:[C]1[C][C]([C]2C(=[C])C(=O)O[C]2[C]([C])[C]1[O])OC(C3([C])[C]O3)=O;305.1055:[C]1=[C]C(C2([C])[C]3[C](C(=[C])C(=O)O3)[C]([C][C]([C])C12[O])O[C]=O)=O;307.1581:[C]1=[C]C(C2([C])[C][C]([C])[C]([C][C]([C])C12[O])OC(C3([C])[C]O3)=O)=O;309.1361:[C]1([C])[C][C]([C]2C(=[C])C(=O)O[C]2[C]([C])[C]1[O])OC(C3([C])[C]O3)=O;310.144:[C]1([C])[C][C]([C]2C(=[C])C(=O)O[C]2[C]([C])[C]1[O])OC(C3([C])[C]O3)=O;317.1422:[C]1=[C]C(C2([C])[C][C]([C]=[C])[C]([C][C]([C])C12[O])OC(C3([C])[C]O3)=O)=O;318.145:[C]1=[C]C(C2([C])[C][C]([C]=[C])[C]([C][C]([C])C12[O])OC(C3([C])[C]O3)=O)=O;319.1196:[C](=[C])C1([C][C][C]([C]2C(=[C])C(=O)O[C]2[C]1[C])OC(C3([C])[C]O3)=O)[O];322.1386:[C]1([C])[C][C]([C]2C(=[C])C(=O)O[C]2[C]([C])C1([C])[O])OC(C3([C])[C]O3)=O;335.1526:[C](=[C])C1([C]([C])[C][C]([C]2C(=[C])C(=O)O[C]2[C]1[C])OC(C3([C])[C]O3)=O)[O];336.1559:[C](=[C])C1([C]([C])[C][C]([C]2C(=[C])C(=O)O[C]2[C]1[C])OC(C3([C])[C]O3)=O)[O] 362.136553044 CNP0267054 C19H22O7 87.0442:[C4H5O2+H]+H+;149.0584:[C9H11O2-2H]+;225.0795:[C11H12O5]+H+;243.0893:[C15H16O3-H]+;245.1204:[C15H16O3]+H+;246.1242:[C15H16O3+H]+H+;247.1012:[C14H14O4]+H+;259.0996:[C15H16O4-H]+;263.1314:[C15H17O4+H]+H+;264.1341:[C15H17O4+2H]+H+;273.1154:[C16H18O4-H]+;274.1198:[C16H18O4]+;275.0946:[C15H17O5-2H]+;277.1104:[C15H17O5]+;279.0909:[C14H15O6]+;281.1418:[C15H18O5+2H]+H+;282.1473:[C15H19O5+2H]+H+;283.1224:[C14H18O6]+H+;291.1258:[C16H20O5-H]+;292.1264:[C16H20O5]+;293.1068:[C15H14O6+2H]+H+;295.1188:[C15H17O6+H]+H+;305.1055:[C16H17O6]+;307.1581:[C17H20O5+2H]+H+;309.1361:[C16H20O6]+H+;310.144:[C16H20O6+H]+H+;317.1422:[C18H22O5-H]+;318.145:[C18H22O5]+;319.1196:[C17H19O6]+;322.1386:[C17H21O6]+H+;335.1526:[C18H22O6]+H+;336.1559:[C18H22O6+H]+H+ UHFFFAOYSA NQAMSXWIOGXAEZ 630.9066934856096 87.0442_7.0;149.0584_7.8;225.0795_7.5;243.0893_6.3;245.1204_126.9;246.1242_17.4;247.1012_10.0;259.0996_7.6;263.1314_174.4;264.1341_13.5;273.1154_50.7;274.1198_7.8;275.0946_39.6;277.1104_25.4;279.0909_10.6;281.1418_117.3;282.1473_17.4;283.1224_6.5;291.1258_65.0;292.1264_7.9;293.1068_34.9;295.1188_17.4;305.1055_15.7;307.1581_12.1;309.1361_66.6;310.144_6.5;317.1422_253.7;318.145_34.9;319.1196_15.5;322.1386_7.1;335.1526_999.0;336.1559_174.4 32 74 977 977_CNP0267054 0.9076572636682633 0.8594768489417962 InChI=1S/C19H22O7/c1-8(2)17(22)25-16-14-10(4)18(23)24-12(14)7-19(5)13(20)6-11(26-19)9(3)15(16)21/h6,9,12,14-16,21H,1,4,7H2,2-3,5H3 460.0;696.0;796.0;1056.0;1244.0;696.0;1256.0;1056.0;820.0;920.0;1280.0;1168.0;920.0;1068.0;820.0;360.0;708.0;1520.0;1868.0;1504.0;1404.0;808.0;1604.0;708.0;360.0;460.0;1144.0;696.0;1520.0;708.0;808.0;808.0;708.0;1044.0;960.0 2 87.0442:C(=[C])([C])C(=O)[O];149.0584:[C]([C])(C1=[C]C(C([C])([C])O1)=O)[C];221.0482:[C](=[C])C(=O)O[C]([C]1C(=[C])C(=O)O[C]1[C])[C][O];225.0795:C(=[C])([C])C(=O)O[C]([C]1C(=[C])C(=O)O[C]1)[C][O];243.0673:[C]([C])(C1=[C]C(C([C])([C][C]2[C]C(=[C])C(=O)O2)O1)=O)[C];247.1012:[C]([C])C1=[C]C(C([C])([C][C]2[C](C(=[C])C(=O)O2)[C])O1)=O;259.0996:[C]1([C])C2=[C]C(C([C])([C][C]3[C](C(=[C])C(=O)O3)[C][C]1)O2)=O;263.1314:[C]1([C])C2=[C]C(C([C])([C][C]3[C](C(=[C])C(=O)O3)[C][C]1)O2)=O;264.1341:[C]1([C])[C]=[C]C([C]([C])[C][C]2[C](C(=[C])C(=O)O2)[C][C]1[O])=O;273.1154:C(=[C])([C])C(=O)O[C]1[C][C][C]C2([C])C([C]=C([C]([C])[C]1)O2)=O;274.073:[C]1([C])C2=[C]C(C([C])([C][C]3[C](C(=[C])C(=O)O3)[C]([C]1)[O])O2)=O;274.1198:C(=[C])([C])C(=O)O[C]1[C][C][C]C2([C])C([C]=C([C]([C])[C]1)O2)=O;275.0946:[C]1([C])C2=[C]C(C([C])([C][C]3[C](C(=[C])C(=O)O3)[C]([C]1)[O])O2)=O;277.1104:[C]1([C])C2=[C]C(C([C])([C][C]3[C](C(=[C])C(=O)O3)[C][C]1[O])O2)=O;279.0909:C1(=[C])[C]2[C]([C]C3([C])C([C]=C([C][C]([C]2[O])[O])O3)=O)OC1=O;281.1418:[C]([C])C(=O)O[C]1[C][C][C]C2([C])C([C]=C([C]([C])[C]1[O])O2)=O;282.1473:C(=[C])([C])C(=O)O[C]1[C][C][C]C([C])([C]=O)O[C][C]([C])[C]1[O];283.1224:C(=[C])([C])C(=O)O[C]([C]1C(=[C])C(=O)O[C]1[C][C]([C])[O])[C][O];289.149:C(=[C])([C])C(=O)O[C][C]([C]=[C])[C][C]C1([C])C([C]=C([C][C])O1)=O;291.1258:C(=[C])([C])C(=O)O[C]1[C][C][C]C2([C])C([C]=C([C]([C])[C]1[O])O2)=O;291.1659:C(=[C])([C])C(=O)O[C][C]([C]=[C])[C][C]C1([C])C([C]=C([C][C])O1)=O;292.1264:C(=[C])([C])C(=O)O[C]1[C][C][C]C2([C])C([C]=C([C]([C])[C]1[O])O2)=O;293.1068:[C]1([C])C2=[C]C(C([C])([C][C]3[C](C(=[C])C(=O)O3)[C]([C]1[O])[O])O2)=O;295.1188:[C]1([C])C2=[C]C(C([C])([C][C]3[C](C(=[C])C(=O)O3)[C]([C]1[O])[O])O2)=O;297.0995:[C]1([C])C2=[C]C(C([C])([C][C]([C][C]([C]1[O])O[C]=O)O[C]=O)O2)=O;305.1055:C(=[C])([C])C(=O)O[C][C]1C(=[C])C(=O)O[C]1[C]C2([C])C([C]=[C]O2)=O;307.1581:[C]([C])C(=O)O[C]1[C]([C]=[C])[C][C]C2([C])C([C]=C([C]([C])[C]1[O])O2)=O;309.1361:C(=[C])([C])C(=O)O[C]1[C][C]([C]C2([C])C([C]=C([C]([C])[C]1[O])O2)=O)[O];310.144:C(=[C])([C])C(=O)O[C]1[C][C]([C]C2([C])C([C]=C([C]([C])[C]1[O])O2)=O)[O];317.1422:C(=[C])([C])C(=O)O[C]1[C]([C]=[C])[C][C]C2([C])C([C]=C([C]([C])[C]1[O])O2)=O;318.145:C(=[C])([C])C(=O)O[C]1[C]([C]=[C])[C][C]C2([C])C([C]=C([C]([C])[C]1[O])O2)=O;319.1196:[C](=[C])C(=O)O[C]1[C]2C(=[C])C(=O)O[C]2[C][C]([C])OC(=[C])[C]([C])[C]1[O];322.1386:C(=[C])([C])C(=O)O[C]1[C]2C(=[C])C(=O)O[C]2[C][C]([C])O[C][C]([C])[C]1[O];335.1526:C(=[C])([C])C(=O)O[C]1[C]2C(=[C])C(=O)O[C]2[C][C]([C])OC(=[C])[C]([C])[C]1[O];336.1559:C(=[C])([C])C(=O)O[C]1[C]2C(=[C])C(=O)O[C]2[C][C]([C])OC(=[C])[C]([C])[C]1[O] 362.136553044 CNP0195404 C19H22O7 87.0442:[C4H5O2+H]+H+;149.0584:[C9H9O2]+;221.0482:[C11H11O5-2H]+;225.0795:[C11H12O5]+H+;243.0673:[C14H13O4-2H]+;247.1012:[C14H15O4]+;259.0996:[C15H16O4-H]+;263.1314:[C15H16O4+2H]+H+;264.1341:[C15H17O4+2H]+H+;273.1154:[C16H18O4-H]+;274.073:[C15H16O5-2H]+;274.1198:[C16H18O4]+;275.0946:[C15H16O5-H]+;277.1104:[C15H17O5]+;279.0909:[C14H14O6]+H+;281.1418:[C15H18O5+2H]+H+;282.1473:[C15H19O5+2H]+H+;283.1224:[C14H17O6+H]+H+;289.149:[C17H20O4]+H+;291.1258:[C16H20O5-H]+;291.1659:[C17H20O4+2H]+H+;292.1264:[C16H20O5]+;293.1068:[C15H17O6]+;295.1188:[C15H17O6+H]+H+;297.0995:[C14H15O7+H]+H+;305.1055:[C16H16O6]+H+;307.1581:[C17H20O5+2H]+H+;309.1361:[C16H20O6]+H+;310.144:[C16H20O6+H]+H+;317.1422:[C18H22O5-H]+;318.145:[C18H22O5]+;319.1196:[C17H19O6]+;322.1386:[C17H21O6]+H+;335.1526:[C18H22O6]+H+;336.1559:[C18H22O6+H]+H+ UHFFFAOYSA YZPYOUNOEDUWTM 630.7428340566328 87.0442_7.0;149.0584_7.8;221.0482_13.8;225.0795_7.5;243.0673_6.8;247.1012_10.0;259.0996_7.6;263.1314_174.4;264.1341_13.5;273.1154_50.7;274.073_25.4;274.1198_7.8;275.0946_39.6;277.1104_25.4;279.0909_10.6;281.1418_117.3;282.1473_17.4;283.1224_6.5;289.149_6.3;291.1258_65.0;291.1659_12.4;292.1264_7.9;293.1068_34.9;295.1188_17.4;297.0995_15.1;305.1055_15.7;307.1581_12.1;309.1361_66.6;310.144_6.5;317.1422_253.7;318.145_34.9;319.1196_15.5;322.1386_7.1;335.1526_999.0;336.1559_174.4 35 74 977 977_CNP0195404 0.9122281742600771 0.8584658398708084 InChI=1S/C19H22O7/c1-8(2)5-6-10-12-13(15(22)9(3)14(10)21)18(24)25-16(12)19(4)7-11(20)17(23)26-19/h5,11,16,20-22H,6-7H2,1-4H3 708.0;1056.0;808.0;1684.0;1308.0;1256.0;1056.0;1772.0;1572.0;1672.0;2132.0;1932.0;1932.0;348.0;1168.0;1256.0;1056.0;1932.0;2032.0;808.0;1268.0;1156.0;708.0;1056.0;1156.0;1056.0;2132.0;1324.0;708.0;708.0;1604.0;808.0;1168.0;1520.0;1268.0;1144.0;1604.0;2032.0;2132.0;808.0;708.0;696.0;1256.0 2 87.0442:[C]([C][C]([C])[O])[O];91.054:[C]([C]=C([C])[C])[c][c];149.0584:[C]([C])c1[c][c]c(c([C])c1[O])[O];219.016:c1([C])c([c]c2c(c1[O])C(=O)O[C]2[C]([C])[O])[O];221.0482:c1([C])c([c]c2c(c1[O])C(=O)O[C]2[C]([C])[O])[O];225.0795:[c]([C])c1[c]C(=O)O[C]1C2([C])[C][C](C(=O)O2)[O];238.0512:[C]1([C]C([C])([C]2[c]c(c([c])[O])C(=O)O2)OC1=O)[O];239.0628:[C]1([C]C([C])([C]2[c]c(c([c])[O])C(=O)O2)OC1=O)[O];243.0893:[C]([C]=C([C])[C])[c]c1c(c([c][C])[O])C(=O)O[C]1[C][C];245.1204:[C]([C]=C([C])[C])[c]c1c(c([c][C])[O])C(=O)O[C]1[C][C];246.1242:[C]([C]=C([C])[C])[c]c1c(c([c][C])[O])C(=O)O[C]1[C][C];247.1012:[C]([C]=C([C])[C])c1c2c(c(c([C])c1[O])[O])C(=O)O[C]2;255.1055:[C]([C]=C([C])[C])c1c2c(c(c([C])[c]1)[O])C(=O)O[C]2[C][C];257.0817:[C]([C]=[C][C])c1c2c(c(c([C])c1[O])[O])C(=O)O[C]2[C][C];259.0996:[C]([C]=[C][C])c1c2c(c(c([C])c1[O])[O])C(=O)O[C]2[C][C];263.1314:[C]([C]=C([C])[C])c(c1[c]C(=O)O[C]1[C]([C])[C][C][O])[c][O];264.1341:[C]([C]=C([C])[C])c(c1[c]C(=O)O[C]1[C]([C])[C][C][O])[c][O];273.1154:[C]([C]=C([C])[C])c1c2c(c(c([C])c1[O])[O])C(=O)O[C]2[C][C];273.1525:[C]([C]=C([C])[C])c1c2c(c(c([C])[c]1)[O])C(=O)O[C]2[C]([C])[C];274.073:[C]([C]=[C][C])c1c2c(c(c([C])c1[O])[O])C(=O)O[C]2[C]([C])[O];274.1198:[C]([C]=C([C])[C])c1c2c(c(c([C])c1[O])[O])C(=O)O[C]2[C][C];275.0946:[C]([C]=[C][C])c1c2c(c(c([C])c1[O])[O])C(=O)O[C]2[C]([C])[O];277.1104:[C]([C]=[C][C])c1c2c(c(c([C])c1[O])[O])C(=O)O[C]2[C]([C])[O];279.0909:c1([C])c(c([C])c2c(c1[O])C(=O)O[C]2C([C])([C][C][O])[O])[O];281.1418:[C]([C]=C([C])[C])c(c1[c]C(=O)O[C]1C([C])([C][C][O])[O])[c][O];283.0844:c([C])([c][O])c(c1[c][C](C2([C])[C][C](C(=O)O2)[O])OC1=O)[O];289.149:[C]([C]=C([C])[C])c1c2c(c(c([C])c1[O])[O])C(=O)O[C]2[C]([C])[C];291.1258:[C]([C]=C([C])[C])c1c2c(c(c([C])c1[O])[O])C(=O)O[C]2[C]([C])[O];291.1659:[C]([C]=C([C])[C])c1c([c]c(c([C])c1[O])[O])[C]C([C])([C])O[C]=O;292.1264:[C]([C]=C([C])[C])c1c2c(c(c([C])c1[O])[O])C(=O)O[C]2[C]([C])[O];293.1068:c1([C])c(c([C])c(c(c1[O])[C]=O)[C]C2([C])[C][C](C(=O)O2)[O])[O];295.1188:[C]([C])c1c2c(c(c([C])c1[O])[O])C(=O)O[C]2C([C])([C][C][O])[O];297.0995:[C]([C]=C([C])[C])c1c2c(c(c([C])c1[O])[O])C(=O)O[C]2[C]([C])[C][C];305.1055:[C]([C]=[C][C])c1c2c(c(c([C])c1[O])[O])C(=O)O[C]2[C]([C])O[C]=O;307.1581:[C]([C]=C([C])[C])c1c([c]c(c([C])c1[O])[O])[C](C([C])([C])O[C]=O)[O];309.1361:[C]([C]=C([C])[C])c(c1c([c][O])C(=O)O[C]1C([C])([C][C][O])[O])[c][O];310.144:[C]([C]=C([C])[C])c(c1c([c][O])C(=O)O[C]1C([C])([C][C][O])[O])[c][O];317.1422:[C]([C]=C([C])[C])c1c2c(c(c([C])c1[O])[O])C(=O)O[C]2[C]([C])[C][C][O];318.145:[C]([C]=C([C])[C])c1c2c(c(c([C])c1[O])[O])C(=O)O[C]2[C]([C])[C][C][O];319.1196:[C]([C]=C([C])[C])c1c2c(c(c([C])c1[O])[O])C(=O)O[C]2[C]([C])O[C]=O;322.1386:[C]([C]=[C][C])c1c2c(c(c([C])c1[O])[O])C(=O)O[C]2C([C])([C][C][O])[O];335.1526:[C]([C]=C([C])[C])c1c2c(c(c([C])c1[O])[O])C(=O)O[C]2C([C])([C][C][O])[O];336.1559:[C]([C]=C([C])[C])c1c2c(c(c([C])c1[O])[O])C(=O)O[C]2C([C])([C][C][O])[O] 362.1365530439999 CNP0277194 C19H22O7 87.0442:[C4H7O2]+;91.054:[C7H8-H]+;149.0584:[C9H8O2]+H+;219.016:[C11H9O5-2H]+;221.0482:[C11H9O5]+;225.0795:[C11H10O5+2H]+H+;238.0512:[C11H9O6]+H+;239.0628:[C11H9O6+H]+H+;243.0893:[C15H17O3-2H]+;245.1204:[C15H17O3]+;246.1242:[C15H17O3]+H+;247.1012:[C14H15O4]+;255.1055:[C16H16O3-H]+;257.0817:[C15H15O4-2H]+;259.0996:[C15H15O4]+;263.1314:[C15H18O4]+H+;264.1341:[C15H18O4+H]+H+;273.1154:[C16H18O4-H]+;273.1525:[C17H18O3+2H]+H+;274.073:[C15H15O5-H]+;274.1198:[C16H18O4]+;275.0946:[C15H15O5]+;277.1104:[C15H15O5+H]+H+;279.0909:[C14H15O6]+;281.1418:[C15H18O5+2H]+H+;283.0844:[C13H13O7+H]+H+;289.149:[C17H20O4]+H+;291.1258:[C16H18O5]+H+;291.1659:[C17H20O4+2H]+H+;292.1264:[C16H18O5+H]+H+;293.1068:[C15H15O6+H]+H+;295.1188:[C15H16O6+2H]+H+;297.0995:[C18H19O4-2H]+;305.1055:[C16H15O6+H]+H+;307.1581:[C17H20O5+2H]+H+;309.1361:[C16H19O6+H]+H+;310.144:[C16H19O6+2H]+H+;317.1422:[C18H22O5-H]+;318.145:[C18H22O5]+;319.1196:[C17H18O6]+H+;322.1386:[C17H19O6+2H]+H+;335.1526:[C18H22O6]+H+;336.1559:[C18H22O6+H]+H+ UHFFFAOYSA YZBQWOKLCWGSMK 630.0008865248558 87.0442_7.0;91.054_9.2;149.0584_7.8;219.016_6.8;221.0482_13.8;225.0795_7.5;238.0512_25.4;239.0628_7.1;243.0893_6.3;245.1204_126.9;246.1242_17.4;247.1012_10.0;255.1055_14.0;257.0817_23.8;259.0996_7.6;263.1314_174.4;264.1341_13.5;273.1154_50.7;273.1525_17.4;274.073_25.4;274.1198_7.8;275.0946_39.6;277.1104_25.4;279.0909_10.6;281.1418_117.3;283.0844_7.0;289.149_6.3;291.1258_65.0;291.1659_12.4;292.1264_7.9;293.1068_34.9;295.1188_17.4;297.0995_15.1;305.1055_15.7;307.1581_12.1;309.1361_66.6;310.144_6.5;317.1422_253.7;318.145_34.9;319.1196_15.5;322.1386_7.1;335.1526_999.0;336.1559_174.4 43 74 977 977_CNP0277194 0.8194777837006509 0.8580440256047925 InChI=1S/C19H22O7/c1-9(2)16(20)25-13-7-19-14(26-19)5-4-11(8-23-18(19)22)6-12-15(13)10(3)17(21)24-12/h6,12-15,18,22H,1,3-5,7-8H2,2H3 460.0;708.0;808.0;1044.0;1492.0;1044.0;1044.0;1244.0;820.0;920.0;1280.0;1168.0;920.0;1068.0;820.0;360.0;972.0;1392.0;1492.0;1416.0;1520.0;1416.0;808.0;708.0;360.0;460.0;1144.0;808.0;1492.0;708.0;808.0;708.0;708.0;1056.0;1256.0 2 87.0442:C(=[C])([C])C(=O)[O];149.0584:[C][C][C]=[C][C]1[C]C(=[C])C(=O)O1;221.0482:C1(=[C])[C][C]([C]=[C][C]O[C]([C]2[C]O2)[O])OC1=O;225.0795:[C]1[C]C(=[C])[C]O[C](C2([C][C]O[C]=O)[C]1O2)[O];247.1012:C(=[C])([C])C(=O)O[C]([C])[C]1C(=[C])C(=O)O[C]1[C]=[C][C];259.0488:[C]1[C][C]=[C][C]2[C](C(=[C])C(=O)O2)[C]([C][C]3[C]1O3)O[C]=O;259.0996:[C]1[C]C2=[C][C]3[C](C(=[C])C(=O)O3)[C][C]C4([C]1O4)[C]O[C]2;263.1314:[C]1[C]C2=[C][C]3[C](C(=[C])C(=O)O3)[C][C]C4([C]1O4)[C]O[C]2;264.1341:[C]1[C]C2=[C][C]3[C](C(=[C])C(=O)O3)[C][C][C]([C]1)[C]([O])O[C]2;273.1154:[C]1[C]C2=[C][C][C][C]([C]C3([C]1O3)[C]O[C]2)OC(C(=[C])[C])=O;274.073:[C]1[C]C2=[C][C]3[C](C(=[C])C(=O)O3)[C]([C]C4([C]1O4)[C]O[C]2)[O];274.1198:[C]1[C]C2=[C][C][C][C]([C]C3([C]1O3)[C]O[C]2)OC(C(=[C])[C])=O;275.0946:[C]1[C]C2=[C][C]3[C](C(=[C])C(=O)O3)[C]([C]C4([C]1O4)[C]O[C]2)[O];277.1104:[C]1[C]C2=[C][C]3[C](C(=[C])C(=O)O3)[C][C]C4([C]1O4)[C]([O])O[C]2;279.0909:[C]1[C]C2=[C][C]3[C]([C]C(=O)O3)[C]([C]C4([C]1O4)[C]([O])O[C]2)[O];281.1418:[C]([C])[C]1C([C][C]([C][C]=[C])OC(C(=[C])[C])=O)([C]([O])O[C])O1;282.1473:[C]([C])[C]1C([C][C]([C][C]=[C])OC(C(=[C])[C])=O)([C]([O])O[C])O1;283.0844:C(=[C])([C])C(=O)O[C]([C][C]([C]([O])[O])[O])[C]1C(=[C])C(=O)O[C]1;283.1224:[C]1[C][C][C]O[C](C2([C][C]([C]3C(=[C])C(=O)O[C]3)[O])[C]1O2)[O];289.149:[C]([C]C(=[C][C]1[C](C(=[C])C(=O)O1)[C]([C])OC(C(=[C])[C])=O)[C])[C];291.1258:[C]1[C]C2=[C][C][C][C]([C]C3([C]1O3)[C]([O])O[C]2)OC(C(=[C])[C])=O;292.1264:[C]1[C]C2=[C][C][C][C]([C]C3([C]1O3)[C]([O])O[C]2)OC(C(=[C])[C])=O;293.1068:[C]1[C]C2=[C][C]3[C](C(=[C])C(=O)O3)[C]([C]C4([C]1O4)[C]([O])O[C]2)[O];295.1188:[C]1[C]C2=[C][C]3[C](C(=[C])C(=O)O3)[C]([C]C4([C]1O4)[C]([O])O[C]2)[O];297.0995:[C]1[C]C2=[C][C]([C][C]([C]C3([C]1O3)[C]([O])O[C]2)O[C]=O)O[C]=O;305.1055:[C]1[C]C2=[C][C]3[C](C(=[C])C(=O)O3)[C]([C]C4([C]1O4)[C]O[C]2)O[C]=O;307.1581:C(=[C])([C])C(=O)O[C]([C]C1([C]([C])O1)[C]([O])O[C]C([C])=[C])[C][C]=[C];309.1361:[C]1[C]C2=[C][C]([C][C]([C]C3([C]1O3)[C]([O])O[C]2)OC(C(=[C])[C])=O)[O];310.144:[C]1[C]C2=[C][C]([C][C]([C]C3([C]1O3)[C]([O])O[C]2)OC(C(=[C])[C])=O)[O];317.1422:[C]1[C]C(=[C][C]2[C](C(=[C])C(=O)O2)[C]([C][C]3[C]1O3)OC(C(=[C])[C])=O)[C];318.145:[C]1[C]C2=[C][C][C]([C]=[C])[C]([C]C3([C]1O3)[C]([O])O[C]2)OC(C(=[C])[C])=O;319.1196:[C]1[C]C2=[C][C]([C]([C]=[C])[C]([C]C3([C]1O3)[C]([O])O[C]2)OC([C]=[C])=O)[O];322.1386:[C]1[C]C2=[C][C]([C]([C]=[C])[C]([C]C3([C]1O3)[C]([O])O[C]2)OC([C]=[C])=O)[O];335.1526:[C]1[C]C2=[C][C]([C]([C]=[C])[C]([C]C3([C]1O3)[C]([O])O[C]2)OC(C(=[C])[C])=O)[O];336.1559:[C]1[C]C2=[C][C]([C]([C]=[C])[C]([C]C3([C]1O3)[C]([O])O[C]2)OC(C(=[C])[C])=O)[O] 362.136553044 CNP0269056 C19H22O7 87.0442:[C4H5O2+H]+H+;149.0584:[C9H9O2]+;221.0482:[C11H10O5-H]+;225.0795:[C11H13O5]+;247.1012:[C14H15O4]+;259.0488:[C14H13O5-2H]+;259.0996:[C15H16O4-H]+;263.1314:[C15H16O4+2H]+H+;264.1341:[C15H17O4+2H]+H+;273.1154:[C16H18O4-H]+;274.073:[C15H16O5-2H]+;274.1198:[C16H18O4]+;275.0946:[C15H16O5-H]+;277.1104:[C15H17O5]+;279.0909:[C14H15O6]+;281.1418:[C15H20O5]+H+;282.1473:[C15H20O5+H]+H+;283.0844:[C13H14O7]+H+;283.1224:[C14H16O6+2H]+H+;289.149:[C17H20O4]+H+;291.1258:[C16H20O5-H]+;292.1264:[C16H20O5]+;293.1068:[C15H17O6]+;295.1188:[C15H17O6+H]+H+;297.0995:[C14H15O7+H]+H+;305.1055:[C16H15O6+H]+H+;307.1581:[C17H21O5+H]+H+;309.1361:[C16H20O6]+H+;310.144:[C16H20O6+H]+H+;317.1422:[C18H20O5]+H+;318.145:[C18H22O5]+;319.1196:[C17H19O6]+;322.1386:[C17H19O6+2H]+H+;335.1526:[C18H22O6]+H+;336.1559:[C18H22O6+H]+H+ UHFFFAOYSA ZGXVZQZFVYSUDU 629.6913303967065 87.0442_7.0;149.0584_7.8;221.0482_13.8;225.0795_7.5;247.1012_10.0;259.0488_7.3;259.0996_7.6;263.1314_174.4;264.1341_13.5;273.1154_50.7;274.073_25.4;274.1198_7.8;275.0946_39.6;277.1104_25.4;279.0909_10.6;281.1418_117.3;282.1473_17.4;283.0844_7.0;283.1224_6.5;289.149_6.3;291.1258_65.0;292.1264_7.9;293.1068_34.9;295.1188_17.4;297.0995_15.1;305.1055_15.7;307.1581_12.1;309.1361_66.6;310.144_6.5;317.1422_253.7;318.145_34.9;319.1196_15.5;322.1386_7.1;335.1526_999.0;336.1559_174.4 35 74 977 977_CNP0269056 0.9027823501158291 0.855274952939406 InChI=1S/C19H22O7/c1-4-5-6-7-10(21)12-13-15-19(9-20,8-11(22)26-15)17(2,14(12)23)16(24)18(13,3)25/h4-7,13,15,20-21,25H,8-9H2,1-3H3 696.0;1404.0;796.0;1056.0;1392.0;1144.0;796.0;1144.0;1044.0;1492.0;796.0;1244.0;1144.0;1044.0;1392.0;1492.0;1056.0;1144.0;1156.0;1044.0;1056.0;808.0;1492.0;896.0;1508.0;1256.0;696.0;1651.0;796.0;1044.0;1144.0;448.0;808.0;1392.0;1492.0;1592.0;808.0;708.0;696.0;808.0 2 87.0442:[C]([C][C]([C])[O])[O];91.054:[C]([C])=[C][C]=[C][C]=[C];149.0584:[C]([C])=[C][C]=[C]C(=C([C])[C]=O)[O];221.0482:C1([C][C]2[C]([C]C([C])(C(C2([C])[C]=O)=O)[O])O1)=O;225.0795:C1([C]C2([C][O])[C]([C]C([C])(C([C]2[C])=O)[O])O1)=O;238.0512:C1([C]C2([C][O])[C]([C]C([C])(C([C]2[C]=O)=O)[O])O1)=O;239.0628:C1([C]C2([C][O])[C]([C]C([C])(C([C]2[C]=O)=O)[O])O1)=O;243.0893:C([C])([C]=O)(C([C]([C])[O])=O)C([C])([C][O])[C]O[C]=O;247.1012:[C]([C])=[C][C]=[C]C(=C1[C]C([C])(C([C]([C])C1=O)=O)[O])[O];256.0619:[C]([C])=[C][C]=[C]C(=C1[C][C]2[C]([C]C(=O)O2)[C]([C])C1=O)[O];257.0817:[C]([C])=[C][C]=[C]C(=C1[C][C]2[C]([C]C(=O)O2)[C]([C])C1=O)[O];259.0996:[C]([C])=[C][C]=[C]C(=C1[C][C]2[C]([C]C(=O)O2)[C]([C])C1=O)[O];263.1314:[C]([C])=[C][C]=[C]C(=[C][C][C]1C([C]C(=O)O1)([C][O])[C][C])[O];264.1341:[C]([C])=[C][C]=[C]C(=[C][C][C]1C([C]C(=O)O1)([C][O])[C][C])[O];273.1154:[C]([C])=[C][C]=[C]C(=C1[C][C]2C([C]C(=O)O2)([C])[C]([C])C1=O)[O];274.073:[C](=[C])[C]=[C]C(=C1[C][C]2C([C]C(=O)O2)([C][O])[C]([C])C1=O)[O];274.1198:[C]([C])=[C][C]=[C]C(=C1[C][C]2C([C]C(=O)O2)([C])[C]([C])C1=O)[O];275.0946:[C](=[C])[C]=[C]C(=C1[C][C]2C([C]C(=O)O2)([C][O])[C]([C])C1=O)[O];277.1104:[C](=[C])C(=C1[C]2[C]C([C])([C][O])C([C])(C1=O)C(C2([C])[O])=O)[O];279.0909:C1([C]C2([C])[C]([C]3C(=[C][O])C(C2([C])C(C3([C])[O])=O)=O)O1)=O;281.1418:[C]([C])=[C][C]=[C]C(=[C][C]([C]([C]([C])[C][O])O[C]=O)[C]([C])[O])[O];283.0844:C1([C]C2([C][O])[C]([C]3C(=[C][O])C([C]2C(C3([C])[O])=O)=O)O1)=O;283.1224:C([C])(=[C][C]1[C]2C([C]C(=O)O2)([C][O])[C]([C])C(C1([C])[O])=O)[O];289.149:[C]([C])=[C][C]=[C]C(=C1[C]2[C][C]([C])C([C])(C1=O)C(C2([C])[O])=O)[O];291.1258:[C]([C])=[C][C]=[C]C(=C1[C][C]2C([C]C(=O)O2)([C][O])[C]([C])C1=O)[O];291.1659:[C]([C])=[C][C]=[C]C(=C1[C]2[C][C]([C][O])C([C])([C]1)C(C2([C])[O])=O)[O];292.1264:[C]([C])=[C][C]=[C]C(=C1[C][C]2C([C]C(=O)O2)([C][O])[C]([C])C1=O)[O];293.1068:[C](=[C])C(=[C][C]1[C]2C([C]C(=O)O2)([C][O])[C]([C])C(C1([C])[O])=O)[O];295.1188:[C](=[C])C(=[C][C]1[C]2C([C]C(=O)O2)([C][O])[C]([C])C(C1([C])[O])=O)[O];297.0995:C1([C]C2([C][O])[C]([C]3C(=[C][O])C(C2([C])C(C3([C])[O])=O)=O)O1)=O;305.1055:[C](=[C])C(=C1[C]2[C]3C([C]C(=O)O3)([C])C([C])(C1=O)C(C2([C])[O])=O)[O];307.1581:[C]([C])=[C][C]=[C]C(=[C][C]([C]1C([C]C(=O)O1)([C][O])[C][C])[C]([C])[O])[O];309.1361:[C]([C])=[C][C]=[C]C(=[C][C]([C]([C]([C])[C][O])O[C]=O)C([C])([C]=O)[O])[O];309.1729:[C]([C])=[C][C]=[C]C(=[C][C]([C]1C([C]C(=O)O1)([C][O])[C][C])[C]([C])[O])[O];317.1422:[C]([C])=[C][C]=[C]C(=C1[C]2[C]C([C])([C][O])C([C])(C1=O)C(C2([C])[O])=O)[O];318.145:[C]([C])=[C][C]=[C]C(=C1[C]2[C]C([C])([C][O])C([C])(C1=O)C(C2([C])[O])=O)[O];319.1196:[C]([C])=[C][C]=[C]C(=C1[C][C]2C([C]C(=O)O2)([C][O])C([C])(C1=O)[C]=O)[O];322.1386:[C]([C])=[C][C]=[C]C(=C1[C]2[C]([C]([C][O])C([C])(C1=O)C(C2([C])[O])=O)[O])[O];335.1526:[C]([C])=[C][C]=[C]C(=[C][C]1[C]2C([C]C(=O)O2)([C][O])[C]([C])C(C1([C])[O])=O)[O];336.1559:[C]([C])=[C][C]=[C]C(=[C][C]1[C]2C([C]C(=O)O2)([C][O])[C]([C])C(C1([C])[O])=O)[O] 362.136553044 CNP0188320 C19H22O7 87.0442:[C4H6O2]+H+;91.054:[C7H6]+H+;149.0584:[C9H9O2]+;221.0482:[C11H10O5-H]+;225.0795:[C11H14O5-H]+;238.0512:[C11H11O6-H]+;239.0628:[C11H11O6]+;243.0893:[C11H13O6+H]+H+;247.1012:[C14H16O4-H]+;256.0619:[C15H14O4-2H]+;257.0817:[C15H14O4-H]+;259.0996:[C15H14O4]+H+;263.1314:[C15H18O4]+H+;264.1341:[C15H18O4+H]+H+;273.1154:[C16H16O4]+H+;274.073:[C15H15O5-H]+;274.1198:[C16H16O4+H]+H+;275.0946:[C15H15O5]+;277.1104:[C15H17O5]+;279.0909:[C14H13O6+H]+H+;281.1418:[C15H19O5+H]+H+;283.0844:[C13H12O7+2H]+H+;283.1224:[C14H16O6+2H]+H+;289.149:[C17H18O4+2H]+H+;291.1258:[C16H18O5]+H+;291.1659:[C17H20O4+2H]+H+;292.1264:[C16H18O5+H]+H+;293.1068:[C15H17O6]+;295.1188:[C15H17O6+H]+H+;297.0995:[C14H15O7+H]+H+;305.1055:[C16H15O6+H]+H+;307.1581:[C17H22O5]+H+;309.1361:[C16H19O6+H]+H+;309.1729:[C17H22O5+2H]+H+;317.1422:[C18H22O5-H]+;318.145:[C18H22O5]+;319.1196:[C17H18O6]+H+;322.1386:[C17H20O6+H]+H+;335.1526:[C18H22O6]+H+;336.1559:[C18H22O6+H]+H+ UHFFFAOYSA XFMFIGWGIQJRSI 627.6591956826359 87.0442_7.0;91.054_9.2;149.0584_7.8;221.0482_13.8;225.0795_7.5;238.0512_25.4;239.0628_7.1;243.0893_6.3;247.1012_10.0;256.0619_12.8;257.0817_23.8;259.0996_7.6;263.1314_174.4;264.1341_13.5;273.1154_50.7;274.073_25.4;274.1198_7.8;275.0946_39.6;277.1104_25.4;279.0909_10.6;281.1418_117.3;283.0844_7.0;283.1224_6.5;289.149_6.3;291.1258_65.0;291.1659_12.4;292.1264_7.9;293.1068_34.9;295.1188_17.4;297.0995_15.1;305.1055_15.7;307.1581_12.1;309.1361_66.6;309.1729_17.4;317.1422_253.7;318.145_34.9;319.1196_15.5;322.1386_7.1;335.1526_999.0;336.1559_174.4 40 74 977 977_CNP0188320 0.8724781834515802 0.8545163244782109 InChI=1S/C17H22N4O3S/c1-10-16(23)21-7-6-12(9-14(21)15(22)18-10)20-17(24)19-11-4-3-5-13(8-11)25-2/h3-5,8,10,12,14H,6-7,9H2,1-2H3,(H,18,22)(H2,19,20,24) 653.0;1101.0;753.0;1466.0;1814.0;958.0;853.0;1068.0;968.0;1068.0;1213.0;2120.0;2385.0;2142.0;1224.0;1233.0;925.0;1168.0;1233.0;1156.0;1539.0;1168.0;2285.0;1784.0;2142.0;2242.0;796.0;1506.0;1977.0;632.0;732.0;832.0;1215.0;710.0;610.0;1877.0;1977.0;1113.0;1213.0;925.0;1125.0 2 87.0442:[C]([C])[N]C(=[N])[O];88.0756:[C][C][C][N][C][O];113.0748:[C][C][C]([C])[N]C(=[N])[O];227.1099:[C]1[C][C]([C][C]2C(=N[C]C(N12)=O)[O])[N]C(=[N])[O];243.0893:[c]1[c][c][c][c]c1N=C([N][C]2[C][C]N([C][C]2)[C]=O)[O];245.1204:[c]1[c][c][c][c]c1N=C([N][C]2[C][C]N([C][C]2)[C]=O)[O];246.1242:[c]1[c][c][c][c]c1N=C([N][C]2[C][C]N([C][C]2)[C]=O)[O];247.1012:[c]1[c][c]c([c]c1N=[C][N][C]2[C][C][N][C][C]2)S[C];255.1055:[C]1[C][C]([C][C]N1[C]=O)[N]C(=N[c][c][c]S[C])[O];259.0996:[c]([c][c])c([c])N=C([N][C]1[C][C]N([C]([C]1)[C][O])[C]=O)[O];263.1314:[C]1[C][C]([C][C]([C][O])N1C([C][C])=O)[N]C(=Nc([c])[c])[O];264.1341:[C]1[C][C]([C][C]2C(=N[C]([C])C(N12)=O)[O])[N]C(=N[c][c])[O];273.1154:[c]1[c][c][c][c]c1N=C([N][C]2[C][C]N([C]([C]2)[C][O])[C]=O)[O];273.1525:[c]1[c][c][c][c]c1N=C([N][C]2[C][C]N([C][C]2)C([C][C])=O)[O];274.073:[c]1[c][c]c([c]c1N=C([N][C]2[C][C]N([C][C]2)[C]=O)[O])[S];274.1198:[c]1[c][c][c][c]c1N=C([N][C]2[C][C]N([C]([C]2)[C][O])[C]=O)[O];275.0946:[c]1[c][c]c([c]c1N=[C][N][C]2[C][C]N([C][C]2)[C]=O)S[C];277.1104:[c]1[c][c]c([c]c1N=C([N][C]2[C][C]N([C][C]2)[C])[O])S[C];279.0909:[c]1[c][c]c([c]c1N=C([N][C]2[C][C]N([C][C]2)[C]=O)[O])[S];283.0844:[C]1[C][C]([C][C]([C][O])N1[C]=O)[N]C(=N[c][c][c]S[C])[O];283.1224:[c]([c][c])c([c])N=C([N][C]1[C][C]N2[C]([C]1)[C]=N[C]([C])C2=O)[O];289.149:[c]([c][c])c([c])N=C([N][C]1[C][C]N([C]([C]1)[C][O])C([C][C])=O)[O];291.1659:[c]([c][c])c([c])N=C([N][C]1[C][C]N([C]([C]1)[C][O])C([C][C])=O)[O];293.1068:[c]1[c][c]c([c]c1N=C([N][C]2[C][C]N([C][C]2)[C]=O)[O])S[C];295.1188:[c]1[c][c]c([c]c1N=C([N][C][C][C](C(=[N])[O])[N][C])[O])S[C];297.0995:[C]1[C][C]([C][C](C(=[N])[O])N1[C]=O)[N]C(=N[c][c][c]S[C])[O];299.1525:[c]1[c][c][c][c]c1N=C([N][C]2[C][C]N3[C]([C]2)[C]=N[C]([C])C3=O)[O];300.1571:[c]1[c][c][c][c]c1N=C([N][C]2[C][C]N3[C]([C]2)[C]=N[C]([C])C3=O)[O];301.1727:[c]1[c][c][c][c]c1N=C([N][C]2[C][C]N3[C]([C]2)[C]=N[C]([C])C3=O)[O];302.1792:[c]1[c][c][c][c]c1N=C([N][C]2[C][C]N3[C]([C]2)C(=N[C]([C])[C]3)[O])[O];305.1055:[c]1[c][c]c([c]c1N=C([N][C]2[C][C][N][C]([C]2)C(=[N])[O])[O])S[C];306.1287:[c]1[c][c]c([c]c1N=C([N][C]2[C][C][N][C]([C]2)C(=[N])[O])[O])S[C];309.1361:[C]1[C][C]([C][C](C(=N[C][C])[O])[N]1)[N]C(=Nc([c])[c][c]S[C])[O];310.144:[C]1[C][C]([C][C](C(=N[C][C])[O])[N]1)[N]C(=Nc([c])[c][c]S[C])[O];317.1422:[c]1[c][c]c([c]c1N=C([N][C]2[C][C][N][C]([C]2)[C]=N[C][C])[O])S[C];318.145:[c]1[c][c]c([c]c1N=C([N][C]2[C][C][N][C]([C]2)[C]=N[C][C])[O])S[C];319.1196:[c]1[c][c]c([c]c1N=C([N][C]2[C][C][N][C]([C]2)C(=N[C][C])[O])[O])[S];322.1386:[c]1[c][c]c([c]c1N=C([N][C]2[C][C][N][C]([C]2)C(=N[C][C])[O])[O])[S];335.1526:[c]1[c][c]c([c]c1N=C([N][C]2[C][C][N][C]([C]2)C(=N[C][C])[O])[O])S[C];336.1559:[c]1[c][c]c([c]c1N=C([N][C]2[C][C][N][C]([C]2)C(=N[C][C])[O])[O])S[C];337.1541:[c]1[c][c]c([c]c1N=C([N][C][C][C]([C][O])N([C])C([C][C])=O)[O])S[C] 362.141261564 CNP0065337 C17H22N4O3S 87.0442:[C3H5N2O+H]+H+;88.0756:[C4H7NO+2H]+H+;113.0748:[C5H9N2O]+;227.1099:[C9H12N4O3+2H]+H+;243.0893:[C13H14N3O2-H]+;245.1204:[C13H14N3O2]+H+;246.1242:[C13H14N3O2+H]+H+;247.1012:[C13H14N3S+2H]+H+;255.1055:[C11H14N3O2S+2H]+H+;259.0996:[C13H15N3O3-2H]+;263.1314:[C13H17N3O3]+;264.1341:[C12H16N4O3]+;273.1154:[C14H15N3O3]+;273.1525:[C15H18N3O2]+H+;274.073:[C13H14N3O2S-2H]+;274.1198:[C14H15N3O3]+H+;275.0946:[C14H15N3OS+H]+H+;277.1104:[C14H17N3OS+H]+H+;279.0909:[C13H14N3O2S+2H]+H+;283.0844:[C12H15N3O3S+H]+H+;283.1224:[C15H17N4O2-2H]+;289.149:[C15H19N3O3]+;291.1659:[C15H19N3O3+H]+H+;293.1068:[C14H17N3O2S+H]+H+;295.1188:[C13H16N4O2S+2H]+H+;297.0995:[C12H15N4O3S+H]+H+;299.1525:[C16H18N4O2]+H+;300.1571:[C16H18N4O2+H]+H+;301.1727:[C16H18N4O2+2H]+H+;302.1792:[C16H19N4O2+2H]+H+;305.1055:[C14H18N4O2S-H]+;306.1287:[C14H18N4O2S]+;309.1361:[C14H20N4O2S]+H+;310.144:[C14H20N4O2S+H]+H+;317.1422:[C16H19N4OS+H]+H+;318.145:[C16H19N4OS+2H]+H+;319.1196:[C15H19N4O2S]+;322.1386:[C15H19N4O2S+2H]+H+;335.1526:[C16H22N4O2S]+H+;336.1559:[C16H22N4O2S+H]+H+;337.1541:[C16H20N3O3S+2H]+H+ UHFFFAOYSA VIQQGOMFKNWENW 627.1024622858034 87.0442_7.0;88.0756_15.1;113.0748_6.5;227.1099_17.4;243.0893_6.3;245.1204_126.9;246.1242_17.4;247.1012_10.0;255.1055_14.0;259.0996_7.6;263.1314_174.4;264.1341_13.5;273.1154_50.7;273.1525_17.4;274.073_25.4;274.1198_7.8;275.0946_39.6;277.1104_25.4;279.0909_10.6;283.0844_7.0;283.1224_6.5;289.149_6.3;291.1659_12.4;293.1068_34.9;295.1188_17.4;297.0995_15.1;299.1525_99.9;300.1571_15.7;301.1727_12.2;302.1792_19.0;305.1055_15.7;306.1287_7.5;309.1361_66.6;310.144_6.5;317.1422_253.7;318.145_34.9;319.1196_15.5;322.1386_7.1;335.1526_999.0;336.1559_174.4;337.1541_17.4 41 74 977 977_CNP0065337 0.8083934932585358 0.8518737623281859 InChI=1S/C19H22O7/c1-10(20)19(4,23)17(22)26-18(2,3)15-8-12-7-11-5-6-16(21)25-13(11)9-14(12)24-15/h5-7,9-10,15,20,23H,8H2,1-4H3 708.0;696.0;808.0;1520.0;1772.0;1256.0;460.0;1168.0;1068.0;696.0;1168.0;1520.0;2032.0;1056.0;348.0;1056.0;448.0;1056.0;1932.0;1932.0;2196.0;1432.0;808.0;1815.0;708.0;1056.0;1156.0;2284.0;896.0;1072.0;708.0;808.0;2020.0;808.0;708.0;448.0;972.0 2 87.0442:[C]([C])([C])O[C]=O;149.0584:c1([c])[c]c2[C][C]Oc2[c]c1o;225.0795:[c]1[C][C](C([C])([C])OC(C([C])([C][O])[O])=O)O[c]1;243.0673:[c][c]c1[c]c2[C][C](C([C])([C])O[C]=O)Oc2[c]c1o;247.1012:[c]1[c]c2[c]c3[C][C](C([C])([C])[O])Oc3[c]c2oc1=O;256.0619:[c]1[c]c2[c]c([C][C]C([C])([C])O[C]=O)[c][c]c2oc1=O;257.0817:[c]1[c]c2[c]c([C][C]C([C])([C])O[C]=O)[c][c]c2oc1=O;259.0488:[c]1[c]c2[c]c3[C][C]([C]([C])O[C]=O)Oc3[c]c2oc1=O;259.0996:[c]1[c]c2[c]c([C][C]C([C])([C])O[C]=O)[c][c]c2oc1=O;263.1314:c1([c])[c]c2[C][C](C([C])([C])OC([C]([C])[O])=O)Oc2[c][c]1;264.1341:[c][c][c][c][c][C][C]C([C])([C])OC(C([C])([C]([C])[O])[O])=O;273.1154:[c][c]c1[c]c2[C][C](C([C])([C])OC([C]([C])[O])=O)Oc2[c][c]1;274.073:[c]1[c]c2[c]c3[C][C](C([C])([C])O[C]=O)Oc3[c]c2oc1=O;274.1198:[c][c]c1[c]c2[C][C](C([C])([C])OC([C]([C])[O])=O)Oc2[c][c]1;275.0946:[c]1[c]c2[c]c3[C][C](C([C])([C])O[C]=O)Oc3[c]c2oc1=O;277.1104:[c]1[c]c2[C][C](C([C])([C])OC(C([C])([C][O])[O])=O)Oc2[c][c]1;281.1418:[C]([C])(C([C])(C(=O)OC([C])([C])[C]([C])Oc([c][c])[c][c])[O])[O];282.1473:[c][c][c][c][c][C][C](C([C])([C])OC(C([C])([C]([C])[O])[O])=O)[O];283.1224:[C]([C])(C([C])(C(=O)OC([C])([C])[C]1[C][c]c([c][c]o)O1)[O])[O];289.149:[C]([C])C([C])(C(=O)OC([C])([C])[C]1[C]c2[c]c([c])[c][c]c2O1)[O];291.1258:[C]([C])(C([C])(C(=O)OC([C])([C])[C]1[C]c2[c][c][c][c]c2O1)[O])[O];291.1659:[C]([C])(C([C])([C]OC([C])([C])[C]1[C]c2[c]c([c])[c][c]c2O1)[O])[O];292.1264:[C]([C])(C([C])(C(=O)OC([C])([C])[C]1[C]c2[c][c][c][c]c2O1)[O])[O];293.1068:[c]1[c]c2[C][C](C([C])([C])OC(C([C])([C][O])[O])=O)Oc2[c]c1o;295.1188:[c]1[c]c2[C][C](C([C])([C])OC(C([C])([C][O])[O])=O)Oc2[c]c1o;297.0995:[C]([C])(C([C])(C(=O)OC([C])([C])[C]O[c][c][c]oc([c])=O)[O])[O];305.1055:[c]1[c]c2[c]c3[C][C]([C]([C])OC([C]([C])[O])=O)Oc3[c]c2oc1=O;307.1581:[C]([C])(C([C])(C(=O)OC([C])([C])[C]1[C]c2[c]c([c])[c][c]c2O1)[O])[O];309.1361:[C]([C])(C([C])(C(=O)OC([C])([C])[C]1[C]c2[c][c]c([c]c2O1)o)[O])[O];310.144:[C]([C])(C([C])(C(=O)OC([C])([C])[C]1[C]c2[c][c]c([c]c2O1)o)[O])[O];313.1323:[c]([c])c(=O)o[c][c][c]O[C]C([C])([C])OC(C([C])([C]([C])[O])[O])=O;317.1422:[c][c]c1[c]c2[C][C](C([C])([C])OC(C([C])([C]([C])[O])[O])=O)Oc2[c][c]1;318.145:[c][c]c1[c]c2[C][C](C([C])([C])OC(C([C])([C]([C])[O])[O])=O)Oc2[c][c]1;319.1196:[c]1[c]c2[c]c3[C][C](C([C])([C])OC([C]([C])[O])=O)Oc3[c]c2oc1=O;322.1386:[C]([C])(C([C])(C(=O)OC([C])([C])[C]1[C]c2[c]c([c])c([c]c2O1)o)[O])[O];335.1526:[c][c]c1[c]c2[C][C](C([C])([C])OC(C([C])([C]([C])[O])[O])=O)Oc2[c]c1o;336.1559:[c][c]c1[c]c2[C][C](C([C])([C])OC(C([C])([C]([C])[O])[O])=O)Oc2[c]c1o 362.136553044 CNP0294542 C19H22O7 87.0442:[C4H6O2]+H+;149.0584:[C9H6O2+2H]+H+;225.0795:[C11H15O5-2H]+;243.0673:[C14H13O4-2H]+;247.1012:[C14H13O4+H]+H+;256.0619:[C15H13O4-H]+;257.0817:[C15H13O4]+;259.0488:[C14H10O5]+H+;259.0996:[C15H13O4+H]+H+;263.1314:[C15H16O4+2H]+H+;264.1341:[C15H21O4-H]+;273.1154:[C16H17O4]+;274.073:[C15H13O5]+H+;274.1198:[C16H17O4]+H+;275.0946:[C15H13O5+H]+H+;277.1104:[C15H17O5]+;281.1418:[C15H20O5]+H+;282.1473:[C15H21O5]+H+;283.1224:[C14H19O6]+;289.149:[C17H19O4+H]+H+;291.1258:[C16H20O5-H]+;291.1659:[C17H21O4+H]+H+;292.1264:[C16H20O5]+;293.1068:[C15H17O6]+;295.1188:[C15H17O6+H]+H+;297.0995:[C14H18O7-H]+;305.1055:[C16H14O6+2H]+H+;307.1581:[C17H21O5+H]+H+;309.1361:[C16H20O6]+H+;310.144:[C16H20O6+H]+H+;313.1323:[C15H19O7+H]+H+;317.1422:[C18H22O5-H]+;318.145:[C18H22O5]+;319.1196:[C17H17O6+H]+H+;322.1386:[C17H21O6]+H+;335.1526:[C18H22O6]+H+;336.1559:[C18H22O6+H]+H+ UHFFFAOYSA LOVRWVLOUWSIKS 625.1631696315222 87.0442_7.0;149.0584_7.8;225.0795_7.5;243.0673_6.8;247.1012_10.0;256.0619_12.8;257.0817_23.8;259.0488_7.3;259.0996_7.6;263.1314_174.4;264.1341_13.5;273.1154_50.7;274.073_25.4;274.1198_7.8;275.0946_39.6;277.1104_25.4;281.1418_117.3;282.1473_17.4;283.1224_6.5;289.149_6.3;291.1258_65.0;291.1659_12.4;292.1264_7.9;293.1068_34.9;295.1188_17.4;297.0995_15.1;305.1055_15.7;307.1581_12.1;309.1361_66.6;310.144_6.5;313.1323_13.3;317.1422_253.7;318.145_34.9;319.1196_15.5;322.1386_7.1;335.1526_999.0;336.1559_174.4 37 74 977 977_CNP0294542 0.8153177073025585 0.8506810734425095 InChI=1S/C19H22O7/c1-7(2)17(21)23-10-6-19(5)16(26-19)15-13(24-15)9(4)12(20)14-11(10)8(3)18(22)25-14/h10-16,20H,1,3-4,6H2,2,5H3 460.0;708.0;808.0;1056.0;1244.0;696.0;1056.0;820.0;920.0;1280.0;1168.0;920.0;1068.0;820.0;360.0;708.0;1144.0;1504.0;1404.0;808.0;1604.0;708.0;360.0;460.0;1144.0;796.0;1144.0;708.0;808.0;808.0;708.0;796.0;796.0 2 87.0442:C(=[C])([C])C(=O)[O];149.0584:C(=[C])([C])[C]1[C]([C]2C([C])([C])O2)O1;221.0482:[C](=[C])C(=O)O[C]([C])[C]1C(=[C])C(=O)O[C]1[C][O];225.0795:C(=[C])([C])C(=O)O[C][C]1C(=[C])C(=O)O[C]1[C][O];247.1012:C1(=[C])[C][C]([C]C(=[C])[C]2[C]([C]3C([C])([C])O3)O2)OC1=O;259.0996:C1(=[C])[C]2[C][C]C3([C])[C]([C]4[C](C(=[C])[C][C]2OC1=O)O4)O3;263.1314:C1(=[C])[C]2[C][C]C3([C])[C]([C]4[C](C(=[C])[C][C]2OC1=O)O4)O3;264.1341:C1(=[C])[C]2[C][C]C3([C])[C]([C][C]C(=[C])[C]([C]2OC1=O)[O])O3;273.1154:C(=[C])([C])C(=O)O[C]1[C]C2([C])[C]([C]3[C](C(=[C])[C][C][C]1)O3)O2;274.073:C1(=[C])[C]2[C]([C]C3([C])[C]([C]4[C](C(=[C])[C][C]2OC1=O)O4)O3)[O];274.1198:C(=[C])([C])C(=O)O[C]1[C]C2([C])[C]([C]3[C](C(=[C])[C][C][C]1)O3)O2;275.0946:C1(=[C])[C]2[C]([C]C3([C])[C]([C]4[C](C(=[C])[C][C]2OC1=O)O4)O3)[O];277.1104:C1(=[C])[C]2[C][C]C3([C])[C]([C]4[C](C(=[C])[C]([C]2OC1=O)[O])O4)O3;279.0909:C1(=[C])[C]2[C]([C][C]3[C]([C]4[C](C(=[C])[C]([C]2OC1=O)[O])O4)O3)[O];281.1418:C(=[C])([C])C(=O)O[C]([C]C1([C])[C]([C]2[C](C(=[C])[C][O])O2)O1)[C];283.1224:C(=[C])([C])C(=O)O[C]([C][C]([C])[O])[C][C]([C][O])OC([C]=[C])=O;289.149:C(=[C])([C])C(=O)O[C]([C]C1([C])[C]([C]2[C]([C]=[C])O2)O1)[C]([C]=[C])[C];291.1258:C(=[C])([C])C(=O)O[C]1[C]C2([C])[C]([C]3[C](C(=[C])[C]([C][C]1)[O])O3)O2;291.1659:C(=[C])([C])C(=O)O[C]([C]C1([C])[C]([C]2[C]([C]=[C])O2)O1)[C]([C]=[C])[C];292.1264:C(=[C])([C])C(=O)O[C]1[C]C2([C])[C]([C]3[C](C(=[C])[C]([C][C]1)[O])O3)O2;293.1068:C1(=[C])[C]2[C]([C]C3([C])[C]([C]4[C](C(=[C])[C]([C]2OC1=O)[O])O4)O3)[O];295.1188:C1(=[C])[C]2[C]([C]C3([C])[C]([C]4[C](C(=[C])[C]([C]2OC1=O)[O])O4)O3)[O];297.0995:C1(=[C])[C]([C]([C][C]([C]C2([C])[C]([C]3[C]1O3)O2)O[C]=O)O[C]=O)[O];305.1055:C(=[C])([C])C(=O)O[C]([C]C1([C])[C]([C]2[C]O2)O1)[C]3C(=[C])C(=O)O[C]3;307.1581:C(=[C])([C])C(=O)O[C]([C]C1([C])[C]([C]2[C](C(=[C])[C][O])O2)O1)[C][C]=[C];309.1361:C(=[C])([C])C(=O)O[C]1[C]C2([C])[C]([C]3[C](C(=[C])[C]([C]([C]1)[O])[O])O3)O2;310.144:C(=[C])([C])C(=O)O[C]1[C]C2([C])[C]([C]3[C](C(=[C])[C]([C]([C]1)[O])[O])O3)O2;317.1422:C(=[C])([C])C(=O)O[C]1[C]C2([C])[C]([C]3[C](C(=[C])[C]([C][C]1[C]=[C])[O])O3)O2;318.145:C(=[C])([C])C(=O)O[C]1[C]C2([C])[C]([C]3[C](C(=[C])[C]([C][C]1[C]=[C])[O])O3)O2;319.1196:C(=[C])([C])C(=O)O[C]([C]C1([C])[C]O1)[C]2C(=[C])C(=O)O[C]2[C]([C]=[C])[O];322.1386:C(=[C])([C])C(=O)O[C]([C]C1([C])[C]O1)[C]2C(=[C])C(=O)O[C]2[C]([C]=[C])[O];335.1526:C(=[C])([C])C(=O)O[C]1[C]C2([C])[C]([C]3[C](C(=[C])[C]([C]([C]1[C]=[C])[O])[O])O3)O2;336.1559:C(=[C])([C])C(=O)O[C]1[C]C2([C])[C]([C]3[C](C(=[C])[C]([C]([C]1[C]=[C])[O])[O])O3)O2 362.136553044 CNP0040660 C19H22O7 87.0442:[C4H5O2+H]+H+;149.0584:[C9H9O2]+;221.0482:[C11H11O5-2H]+;225.0795:[C11H12O5]+H+;247.1012:[C14H14O4]+H+;259.0996:[C15H16O4-H]+;263.1314:[C15H16O4+2H]+H+;264.1341:[C15H17O4+2H]+H+;273.1154:[C16H18O4-H]+;274.073:[C15H16O5-2H]+;274.1198:[C16H18O4]+;275.0946:[C15H16O5-H]+;277.1104:[C15H17O5]+;279.0909:[C14H14O6]+H+;281.1418:[C15H19O5+H]+H+;283.1224:[C14H17O6+H]+H+;289.149:[C17H20O4]+H+;291.1258:[C16H20O5-H]+;291.1659:[C17H20O4+2H]+H+;292.1264:[C16H20O5]+;293.1068:[C15H17O6]+;295.1188:[C15H17O6+H]+H+;297.0995:[C14H15O7+H]+H+;305.1055:[C16H18O6-H]+;307.1581:[C17H21O5+H]+H+;309.1361:[C16H20O6]+H+;310.144:[C16H20O6+H]+H+;317.1422:[C18H22O5-H]+;318.145:[C18H22O5]+;319.1196:[C17H20O6-H]+;322.1386:[C17H20O6+H]+H+;335.1526:[C18H22O6]+H+;336.1559:[C18H22O6+H]+H+ UHFFFAOYSA TWHRQBJKTTZFKU 624.2878930387606 87.0442_7.0;149.0584_7.8;221.0482_13.8;225.0795_7.5;247.1012_10.0;259.0996_7.6;263.1314_174.4;264.1341_13.5;273.1154_50.7;274.073_25.4;274.1198_7.8;275.0946_39.6;277.1104_25.4;279.0909_10.6;281.1418_117.3;283.1224_6.5;289.149_6.3;291.1258_65.0;291.1659_12.4;292.1264_7.9;293.1068_34.9;295.1188_17.4;297.0995_15.1;305.1055_15.7;307.1581_12.1;309.1361_66.6;310.144_6.5;317.1422_253.7;318.145_34.9;319.1196_15.5;322.1386_7.1;335.1526_999.0;336.1559_174.4 33 74 977 977_CNP0040660 0.8748341833008062 0.8500799428358207 InChI=1S/C19H22O7/c1-9(2)16(20)24-12-6-11-4-5-14-19(26-14,18(22)23-8-11)7-13-15(12)10(3)17(21)25-13/h6,12-15,18,22H,1,3-5,7-8H2,2H3 460.0;708.0;808.0;1156.0;1044.0;1044.0;1244.0;820.0;920.0;1280.0;1168.0;920.0;1068.0;820.0;360.0;972.0;1492.0;1868.0;1416.0;1520.0;1416.0;808.0;708.0;360.0;460.0;1144.0;808.0;1492.0;708.0;808.0;708.0;708.0;1056.0;1256.0 2 87.0442:C(=[C])([C])C(=O)[O];149.0584:[C]1[C]C(=[C])[C]O[C]C2([C])[C]1O2;225.0795:[C]1[C]C(=[C][C]O[C]=O)[C]O[C](C2([C])[C]1O2)[O];247.1012:C(=[C])([C])C(=O)O[C]([C]=[C][C])[C]1C(=[C])C(=O)O[C]1[C];259.0488:[C]1[C][C]=[C][C]([C]2C(=[C])C(=O)O[C]2[C][C]3[C]1O3)O[C]=O;259.0996:[C]1[C]C2=[C][C][C]3C(=[C])C(=O)O[C]3[C]C4([C]1O4)[C]O[C]2;263.1314:[C]1[C]C2=[C][C][C]3C(=[C])C(=O)O[C]3[C]C4([C]1O4)[C]O[C]2;264.1341:[C]1[C]C2=[C][C][C](C(=[C])[C]=O)[C][C]C3([C]1O3)[C]([O])O[C]2;273.1154:[C]1[C]C2=[C][C]([C][C][C]C3([C]1O3)[C]O[C]2)OC(C(=[C])[C])=O;274.073:[C]1[C]C2=[C][C]([C]3C(=[C])C(=O)O[C]3[C]C4([C]1O4)[C]O[C]2)[O];274.1198:[C]1[C]C2=[C][C]([C][C][C]C3([C]1O3)[C]O[C]2)OC(C(=[C])[C])=O;275.0946:[C]1[C]C2=[C][C]([C]3C(=[C])C(=O)O[C]3[C]C4([C]1O4)[C]O[C]2)[O];277.1104:[C]1[C]C2=[C][C][C]3C(=[C])C(=O)O[C]3[C]C4([C]1O4)[C]([O])O[C]2;279.0909:[C]1[C]C2=[C][C]([C]3[C]C(=O)O[C]3[C]C4([C]1O4)[C]([O])O[C]2)[O];281.1418:C(=[C])([C])C(=O)O[C]([C]=C([C])[C]O[C](C1([C])[C]([C])O1)[O])[C];282.1473:[C]1[C][C][C]O[C](C2([C][C][C][C]OC(C(=[C])[C])=O)[C]1O2)[O];283.0844:C(=[C])([C])C(=O)O[C][C]1C(=[C])C(=O)O[C]1[C][C]([C]([O])[O])[O];283.1224:[C]1[C][C][C]O[C](C2([C][C]3[C](C(=[C])C(=O)O3)[C][O])[C]1O2)[O];289.149:[C]([C]C(=[C][C]([C]1C(=[C])C(=O)O[C]1[C])OC(C(=[C])[C])=O)[C])[C];291.1258:[C]1[C]C2=[C][C]([C][C][C]C3([C]1O3)[C]([O])O[C]2)OC(C(=[C])[C])=O;292.1264:[C]1[C]C2=[C][C]([C][C][C]C3([C]1O3)[C]([O])O[C]2)OC(C(=[C])[C])=O;293.1068:[C]1[C]C2=[C][C]([C]3C(=[C])C(=O)O[C]3[C]C4([C]1O4)[C]([O])O[C]2)[O];295.1188:[C]1[C]C2=[C][C]([C]3C(=[C])C(=O)O[C]3[C]C4([C]1O4)[C]([O])O[C]2)[O];297.0995:[C]1[C]C2=[C][C]([C][C]([C]C3([C]1O3)[C]([O])O[C]2)O[C]=O)O[C]=O;305.1055:[C]1[C]C2=[C][C]([C]3C(=[C])C(=O)O[C]3[C]C4([C]1O4)[C]O[C]2)O[C]=O;307.1581:C(=[C])([C])C(=O)O[C]([C]=C([C])[C]O[C](C1([C])[C]([C])O1)[O])[C][C]=[C];309.1361:[C]1[C]C2=[C][C]([C][C]([C]C3([C]1O3)[C]([O])O[C]2)[O])OC(C(=[C])[C])=O;310.144:[C]1[C]C2=[C][C]([C][C]([C]C3([C]1O3)[C]([O])O[C]2)[O])OC(C(=[C])[C])=O;317.1422:[C]1[C]C(=[C][C]([C]2C(=[C])C(=O)O[C]2[C][C]3[C]1O3)OC(C(=[C])[C])=O)[C];318.145:[C]1[C]C2=[C][C]([C]([C]=[C])[C][C]C3([C]1O3)[C]([O])O[C]2)OC(C(=[C])[C])=O;319.1196:[C]1[C]C2=[C][C]([C]([C]=[C])[C]([C]C3([C]1O3)[C]([O])O[C]2)[O])OC([C]=[C])=O;322.1386:[C]1[C]C2=[C][C]([C]([C]=[C])[C]([C]C3([C]1O3)[C]([O])O[C]2)[O])OC([C]=[C])=O;335.1526:[C]1[C]C2=[C][C]([C]([C]=[C])[C]([C]C3([C]1O3)[C]([O])O[C]2)[O])OC(C(=[C])[C])=O;336.1559:[C]1[C]C2=[C][C]([C]([C]=[C])[C]([C]C3([C]1O3)[C]([O])O[C]2)[O])OC(C(=[C])[C])=O 362.136553044 CNP0177820 C19H22O7 87.0442:[C4H5O2+H]+H+;149.0584:[C9H10O2-H]+;225.0795:[C11H13O5]+;247.1012:[C14H15O4]+;259.0488:[C14H13O5-2H]+;259.0996:[C15H16O4-H]+;263.1314:[C15H16O4+2H]+H+;264.1341:[C15H17O4+2H]+H+;273.1154:[C16H18O4-H]+;274.073:[C15H16O5-2H]+;274.1198:[C16H18O4]+;275.0946:[C15H16O5-H]+;277.1104:[C15H17O5]+;279.0909:[C14H15O6]+;281.1418:[C15H19O5+H]+H+;282.1473:[C15H19O5+2H]+H+;283.0844:[C13H14O7]+H+;283.1224:[C14H16O6+2H]+H+;289.149:[C17H20O4]+H+;291.1258:[C16H20O5-H]+;292.1264:[C16H20O5]+;293.1068:[C15H17O6]+;295.1188:[C15H17O6+H]+H+;297.0995:[C14H15O7+H]+H+;305.1055:[C16H15O6+H]+H+;307.1581:[C17H21O5+H]+H+;309.1361:[C16H20O6]+H+;310.144:[C16H20O6+H]+H+;317.1422:[C18H20O5]+H+;318.145:[C18H22O5]+;319.1196:[C17H19O6]+;322.1386:[C17H19O6+2H]+H+;335.1526:[C18H22O6]+H+;336.1559:[C18H22O6+H]+H+ UHFFFAOYSA JESBWCSVEJQENS 623.8467423283395 87.0442_7.0;149.0584_7.8;225.0795_7.5;247.1012_10.0;259.0488_7.3;259.0996_7.6;263.1314_174.4;264.1341_13.5;273.1154_50.7;274.073_25.4;274.1198_7.8;275.0946_39.6;277.1104_25.4;279.0909_10.6;281.1418_117.3;282.1473_17.4;283.0844_7.0;283.1224_6.5;289.149_6.3;291.1258_65.0;292.1264_7.9;293.1068_34.9;295.1188_17.4;297.0995_15.1;305.1055_15.7;307.1581_12.1;309.1361_66.6;310.144_6.5;317.1422_253.7;318.145_34.9;319.1196_15.5;322.1386_7.1;335.1526_999.0;336.1559_174.4 34 74 977 977_CNP0177820 0.8981751295196614 0.8487640755943784 InChI=1S/C19H22O7/c1-7-5-17-6-18(7,24)4-3-8(17)19-11(9(17)14(21)22)16(2,15(23)26-19)13-10(25-13)12(19)20/h8-13,20,24H,1,3-6H2,2H3,(H,21,22) 708.0;808.0;1392.0;1392.0;1244.0;1044.0;1044.0;1404.0;1504.0;1144.0;1056.0;1144.0;1044.0;1044.0;1044.0;1044.0;1244.0;1592.0;1056.0;696.0;1156.0;796.0;1044.0;1144.0;808.0;1044.0;1392.0;1492.0;348.0;448.0;796.0;796.0 2 238.0512:[C]1([C](C(=O)[O])[C])C2([C])[C]3[C]([C]([C]1OC2=O)[O])O3;239.0628:[C]1([C]C(=O)[O])C2([C])[C]3[C]([C](C1([C])OC2=O)[O])O3;243.0893:[C]1[C][C]2C3([C]C(=[C])C1([C]3)[O])[C][C]4[C]([C])C(=O)O[C]24;245.1204:[C]1[C][C]2C3([C]C(=[C])C1([C]3)[O])[C][C]4[C]([C])C(=O)O[C]24;246.1242:[C]1[C][C]2C3([C]C(=[C])C1([C]3)[O])[C][C]4[C]([C])C(=O)O[C]24;263.1314:[C]1[C][C]C2([C]C(=[C])C1([C]2)[O])[C]([C][C]([C])[C]=O)C(=O)[O];264.1341:[C]1[C][C]C2([C]C(=[C])C1([C]2)[O])[C]([C][C]([C])[C]=O)C(=O)[O];273.1154:[C]1[C][C]2C3([C]C(=[C])C1([C]3)[O])[C][C]4[C]([C])C(=O)OC24[C][O];273.1525:[C]1[C][C]2C3([C]C(=[C])C1([C]3)[O])[C][C]4[C]([C])[C]5[C]([C]([C]24)[O])O5;274.073:[C]1[C][C]2C3([C]C(=[C])C1([C]3)[O])[C]([C]4[C]C(=O)O[C]24)C(=O)[O];274.1198:[C]1[C][C]2C3([C]C(=[C])C1([C]3)[O])[C][C]4[C]([C])C(=O)OC24[C][O];275.0946:[C]1[C][C]2C3([C]C(=[C])C1([C]3)[O])[C]([C]4[C]C(=O)O[C]24)C(=O)[O];277.1104:[C]1[C][C]2[C]([C][C]1[O])[C][C]3C4([C])[C]5[C]([C](C23OC4=O)[O])O5;279.0909:[C]1([C])[C]([C])[C]([C]2C3([C])[C]4[C]([C](C12OC3=O)[O])O4)C(=O)[O];283.0844:[C]1[C][C]2C3([C]C(=[C])C1([C]3)[O])[C][C]4C([C])([C]5[C]O5)C(=O)O[C]24;283.1224:[C]1[C][C]2[C]([C][C]1[O])[C]([C]3[C]([C])C(=O)OC23[C][O])C(=O)[O];289.149:[C]1[C][C]2C3([C]C(=[C])C1([C]3)[O])[C][C]4[C]([C])[C]5[C]([C](C24[O])[O])O5;291.1258:[C]1[C][C]2C3([C]C(=[C])C1([C]3)[O])[C]([C]4[C]([C])C(=O)O[C]24)C(=O)[O];291.1659:[C]1[C][C]2C3([C]C(=[C])C1([C]3)[O])[C][C]4[C]([C])[C]5[C]([C](C24[O])[O])O5;292.1264:[C]1[C][C]2C3([C]C(=[C])C1([C]3)[O])[C]([C]4[C]([C])C(=O)O[C]24)C(=O)[O];293.1068:[C]1([C])C([C])([C])[C]([C]2C3([C])[C]4[C]([C](C12OC3=O)[O])O4)C(=O)[O];295.1188:[C]1([C])C([C])([C])[C]([C]2C3([C])[C]4[C]([C](C12OC3=O)[O])O4)C(=O)[O];297.0995:[C]1[C][C]2C3([C]C(=[C])C1([C]3)[O])[C][C]4C5([C])[C]6[C]([C]C24OC5=O)O6;305.1055:[C]1[C][C]2C3([C]C(=[C])C1([C]3)[O])[C]([C]4[C]C(=O)OC24[C][O])C(=O)[O];307.1581:[C]1[C][C]C2([C]C(=[C])C1([C]2)[O])[C]([C][C]([C])[C]3[C]([C][O])O3)C(=O)[O];309.1361:[C][C][C](C([C])([C])[C]C(=O)[O])C12[C]C([C])([C]3[C]([C]1[O])O3)C(=O)O2;317.1422:[C]1[C][C]2C3([C]C(=[C])C1([C]3)[O])[C][C]4C5([C])[C]6[C]([C](C24OC5=O)[O])O6;318.145:[C]1[C][C]2C3([C]C(=[C])C1([C]3)[O])[C][C]4C5([C])[C]6[C]([C](C24OC5=O)[O])O6;319.1196:[C]1[C][C]2C3([C]C(=[C])C1([C]3)[O])[C]([C]4[C]([C])C(=O)OC24[C][O])C(=O)[O];322.1386:[C]1[C][C]2C3([C]C(=[C])C1([C]3)[O])[C]([C]4[C]([C])C(=O)OC24[C][O])C(=O)[O];335.1526:[C]1[C][C]2C3([C]C(=[C])C1([C]3)[O])[C]([C]4[C]([C])[C]5[C]([C](C24[O])[O])O5)C(=O)[O];336.1559:[C]1[C][C]2C3([C]C(=[C])C1([C]3)[O])[C]([C]4[C]([C])[C]5[C]([C](C24[O])[O])O5)C(=O)[O] 362.136553044 CNP0402220 C19H22O7 238.0512:[C11H10O6]+;239.0628:[C11H11O6]+;243.0893:[C15H17O3-2H]+;245.1204:[C15H17O3]+;246.1242:[C15H17O3]+H+;263.1314:[C15H18O4]+H+;264.1341:[C15H18O4+H]+H+;273.1154:[C16H18O4-H]+;273.1525:[C17H21O3]+;274.073:[C15H15O5-H]+;274.1198:[C16H18O4]+;275.0946:[C15H15O5]+;277.1104:[C15H17O5]+;279.0909:[C14H15O6]+;283.0844:[C17H17O4-2H]+;283.1224:[C14H16O6+2H]+H+;289.149:[C17H21O4]+;291.1258:[C16H18O5]+H+;291.1659:[C17H21O4+H]+H+;292.1264:[C16H18O5+H]+H+;293.1068:[C15H17O6]+;295.1188:[C15H17O6+H]+H+;297.0995:[C18H18O4-H]+;305.1055:[C16H17O6]+;307.1581:[C17H22O5]+H+;309.1361:[C16H19O6+H]+H+;317.1422:[C18H20O5]+H+;318.145:[C18H20O5+H]+H+;319.1196:[C17H20O6-H]+;322.1386:[C17H20O6+H]+H+;335.1526:[C18H22O6]+H+;336.1559:[C18H22O6+H]+H+ UHFFFAOYSA GHWOQFZWXKNOMS 622.8810690421637 238.0512_25.4;239.0628_7.1;243.0893_6.3;245.1204_126.9;246.1242_17.4;263.1314_174.4;264.1341_13.5;273.1154_50.7;273.1525_17.4;274.073_25.4;274.1198_7.8;275.0946_39.6;277.1104_25.4;279.0909_10.6;283.0844_7.0;283.1224_6.5;289.149_6.3;291.1258_65.0;291.1659_12.4;292.1264_7.9;293.1068_34.9;295.1188_17.4;297.0995_15.1;305.1055_15.7;307.1581_12.1;309.1361_66.6;317.1422_253.7;318.145_34.9;319.1196_15.5;322.1386_7.1;335.1526_999.0;336.1559_174.4 32 74 977 977_CNP0402220 0.8663234513815902 0.8486472303440441 InChI=1S/C19H22O7/c1-9(2)16(21)25-13-7-18(5)14(20)8-19(23,26-18)10(3)6-12-15(13)11(4)17(22)24-12/h6,12-13,15,23H,1,4,7-8H2,2-3,5H3 460.0;696.0;796.0;1056.0;1604.0;796.0;796.0;820.0;920.0;1280.0;1168.0;920.0;1068.0;820.0;360.0;708.0;1492.0;1868.0;1144.0;1520.0;808.0;708.0;360.0;460.0;1144.0;808.0;1492.0;708.0;808.0;808.0;708.0;796.0;796.0 2 87.0442:C(=[C])([C])C(=O)[O];149.0584:[C]([C])=[C][C]1[C](C(=[C])C(=O)O1)[C];221.0482:C([C])(=[C][C]1[C]C(=[C])C(=O)O1)C([C][C]=O)([O])[O];225.0795:C(=[C])([C])C(=O)O[C][C]C1([C])C([C][C]([O])O1)=O;247.1012:C(=[C])([C])C(=O)O[C]([C])[C]1C(=[C])C(=O)O[C]1[C]=[C][C];259.0996:C1([C])=[C][C]2[C](C(=[C])C(=O)O2)[C][C]C3([C])C([C][C]1O3)=O;263.1314:C1([C])=[C][C]2[C](C(=[C])C(=O)O2)[C][C]C3([C])C([C][C]1O3)=O;264.1341:C1([C])=[C][C]2[C](C(=[C])C(=O)O2)[C][C][C]([C])C([C][C]1[O])=O;273.1154:C(=[C])([C])C(=O)O[C]1[C]C2([C])C([C][C](C([C])=[C][C][C]1)O2)=O;274.073:C1([C])=[C][C]2[C](C(=[C])C(=O)O2)[C]([C]C3([C])C([C][C]1O3)=O)[O];274.1198:C(=[C])([C])C(=O)O[C]1[C]C2([C])C([C][C](C([C])=[C][C][C]1)O2)=O;275.0946:C1([C])=[C][C]2[C](C(=[C])C(=O)O2)[C]([C]C3([C])C([C][C]1O3)=O)[O];277.1104:C1([C])=[C][C]2[C](C(=[C])C(=O)O2)[C][C]C3([C])C([C]C1([O])O3)=O;279.0909:[C]1=[C][C]2[C](C(=[C])C(=O)O2)[C]([C]C3([C])C([C]C1([O])O3)=O)[O];281.1418:C(=[C])([C])C(=O)O[C]([C]C([C])([C]=O)OC([C])(C([C])=[C])[O])[C];282.1473:C(=[C])([C])C(=O)O[C]([C]C1([C])C([C]C([C][C])([O])O1)=O)[C][C];283.0844:C1(=[C])[C]([C]OC1=O)[C]([C]C2([C])C([C][C]([O])O2)=O)O[C]=O;283.1224:[C]([C])C1([C]C(C([C])([C][C]([C]2C(=[C])C(=O)O[C]2)[O])O1)=O)[O];291.1258:C(=[C])([C])C(=O)O[C]1[C]C2([C])C([C]C(C([C])=[C][C][C]1)([O])O2)=O;292.1264:C(=[C])([C])C(=O)O[C]1[C]C2([C])C([C]C(C([C])=[C][C][C]1)([O])O2)=O;293.1068:C1([C])=[C][C]2[C](C(=[C])C(=O)O2)[C]([C]C3([C])C([C]C1([O])O3)=O)[O];295.1188:C1([C])=[C][C]2[C](C(=[C])C(=O)O2)[C]([C]C3([C])C([C]C1([O])O3)=O)[O];297.0995:C1([C])=[C][C]([C][C]([C]C2([C])C([C]C1([O])O2)=O)O[C]=O)O[C]=O;305.1055:C1([C])=[C][C]2[C](C(=[C])C(=O)O2)[C]([C]C3([C])C([C][C]1O3)=O)O[C]=O;307.1581:C(=[C])([C])C(=O)O[C]([C]C([C])([C]=O)OC([C])(C([C])=[C])[O])[C][C]=[C];309.1361:C(=[C])([C])C(=O)O[C]1[C]C2([C])C([C]C(C([C])=[C][C]([C]1)[O])([O])O2)=O;310.144:C(=[C])([C])C(=O)O[C]1[C]C2([C])C([C]C(C([C])=[C][C]([C]1)[O])([O])O2)=O;317.1422:C(=[C])([C])C(=O)O[C]1[C]C2([C])C([C]C(C([C])=[C][C][C]1[C]=[C])([O])O2)=O;318.145:C(=[C])([C])C(=O)O[C]1[C]C2([C])C([C]C(C([C])=[C][C][C]1[C]=[C])([O])O2)=O;319.1196:C(=[C])([C])C(=O)O[C]1[C][C]([C])O[C](C([C])=[C][C]2[C]1C(=[C])C(=O)O2)[O];322.1386:C(=[C])([C])C(=O)O[C]1[C][C]([C])O[C](C([C])=[C][C]2[C]1C(=[C])C(=O)O2)[O];335.1526:C(=[C])([C])C(=O)O[C]1[C][C]([C])OC([C])(C([C])=[C][C]2[C]1C(=[C])C(=O)O2)[O];336.1559:C(=[C])([C])C(=O)O[C]1[C][C]([C])OC([C])(C([C])=[C][C]2[C]1C(=[C])C(=O)O2)[O] 362.136553044 CNP0423853 C19H22O7 87.0442:[C4H5O2+H]+H+;149.0584:[C9H9O2]+;221.0482:[C11H11O5-2H]+;225.0795:[C11H14O5-H]+;247.1012:[C14H16O4-H]+;259.0996:[C15H16O4-H]+;263.1314:[C15H16O4+2H]+H+;264.1341:[C15H17O4+2H]+H+;273.1154:[C16H18O4-H]+;274.073:[C15H16O5-2H]+;274.1198:[C16H18O4]+;275.0946:[C15H16O5-H]+;277.1104:[C15H17O5]+;279.0909:[C14H14O6]+H+;281.1418:[C15H19O5+H]+H+;282.1473:[C15H19O5+2H]+H+;283.0844:[C13H13O7+H]+H+;283.1224:[C14H16O6+2H]+H+;291.1258:[C16H20O5-H]+;292.1264:[C16H20O5]+;293.1068:[C15H17O6]+;295.1188:[C15H17O6+H]+H+;297.0995:[C14H15O7+H]+H+;305.1055:[C16H15O6+H]+H+;307.1581:[C17H21O5+H]+H+;309.1361:[C16H20O6]+H+;310.144:[C16H20O6+H]+H+;317.1422:[C18H22O5-H]+;318.145:[C18H22O5]+;319.1196:[C17H20O6-H]+;322.1386:[C17H20O6+H]+H+;335.1526:[C18H22O6]+H+;336.1559:[C18H22O6+H]+H+ UHFFFAOYSA BCMUYGUCOSUWJQ 622.7953200142142 87.0442_7.0;149.0584_7.8;221.0482_13.8;225.0795_7.5;247.1012_10.0;259.0996_7.6;263.1314_174.4;264.1341_13.5;273.1154_50.7;274.073_25.4;274.1198_7.8;275.0946_39.6;277.1104_25.4;279.0909_10.6;281.1418_117.3;282.1473_17.4;283.0844_7.0;283.1224_6.5;291.1258_65.0;292.1264_7.9;293.1068_34.9;295.1188_17.4;297.0995_15.1;305.1055_15.7;307.1581_12.1;309.1361_66.6;310.144_6.5;317.1422_253.7;318.145_34.9;319.1196_15.5;322.1386_7.1;335.1526_999.0;336.1559_174.4 33 74 977 977_CNP0423853 0.9035506795899544 0.8480936088114953 InChI=1S/C19H22O7/c1-8(20)24-7-10-13-12(25-9(2)21)6-19(4)15(14(13)26-17(10)23)18(3)5-11(18)16(19)22/h11-12,14-15H,5-7H2,1-4H3 696.0;696.0;796.0;1416.0;1492.0;796.0;820.0;720.0;820.0;708.0;1244.0;820.0;920.0;1244.0;1068.0;696.0;1068.0;696.0;696.0;796.0;1404.0;1180.0;448.0;796.0;1392.0;1392.0;1492.0;708.0;1492.0;1492.0;1592.0;808.0;708.0;360.0;1244.0 2 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362.136553044 CNP0303240 C19H22O7 87.0442:[C4H5O2+H]+H+;149.0584:[C9H8O2]+H+;219.016:[C11H9O5-2H]+;221.0482:[C11H9O5]+;225.0795:[C11H11O5+H]+H+;247.1012:[C14H14O4]+H+;259.0996:[C15H16O4-H]+;263.1314:[C15H16O4+2H]+H+;264.1341:[C15H17O4+2H]+H+;273.1154:[C16H18O4-H]+;274.073:[C15H16O5-2H]+;274.1198:[C16H18O4]+;275.0946:[C15H16O5-H]+;277.1104:[C15H17O5]+;279.0909:[C14H14O6]+H+;281.1418:[C15H20O5]+H+;282.1473:[C15H20O5+H]+H+;283.0844:[C13H14O7]+H+;283.1224:[C14H16O6+2H]+H+;291.1258:[C16H20O5-H]+;292.1264:[C16H20O5]+;293.1068:[C15H17O6]+;295.1188:[C15H17O6+H]+H+;297.0995:[C14H15O7+H]+H+;305.1055:[C16H15O6+H]+H+;307.1581:[C17H20O5+2H]+H+;309.1361:[C16H20O6]+H+;310.144:[C16H20O6+H]+H+;317.1422:[C18H22O5-H]+;318.145:[C18H22O5]+;319.1196:[C17H19O6]+;322.1386:[C17H19O6+2H]+H+;335.1526:[C18H22O6]+H+;336.1559:[C18H22O6+H]+H+ UHFFFAOYSA HSQJTTOBZDEVIV 620.7754489500321 87.0442_7.0;149.0584_7.8;219.016_6.8;221.0482_13.8;225.0795_7.5;247.1012_10.0;259.0996_7.6;263.1314_174.4;264.1341_13.5;273.1154_50.7;274.073_25.4;274.1198_7.8;275.0946_39.6;277.1104_25.4;279.0909_10.6;281.1418_117.3;282.1473_17.4;283.0844_7.0;283.1224_6.5;291.1258_65.0;292.1264_7.9;293.1068_34.9;295.1188_17.4;297.0995_15.1;305.1055_15.7;307.1581_12.1;309.1361_66.6;310.144_6.5;317.1422_253.7;318.145_34.9;319.1196_15.5;322.1386_7.1;335.1526_999.0;336.1559_174.4 34 74 977 977_CNP0303240 0.8687096137510191 0.8448196792817954 InChI=1S/C19H22O7/c1-8(2)17(22)25-15-14-10(4)18(23)24-12(14)6-9(3)11-7-13(20)19(5,26-11)16(15)21/h7,9,12,14-16,21H,1,4,6H2,2-3,5H3 460.0;696.0;796.0;1156.0;1244.0;696.0;1056.0;820.0;920.0;1280.0;1168.0;920.0;1068.0;820.0;360.0;708.0;1520.0;1868.0;1416.0;1504.0;808.0;708.0;360.0;460.0;1144.0;808.0;1520.0;708.0;808.0;808.0;708.0;1044.0;960.0 2 87.0442:C(=[C])([C])C(=O)[O];149.0584:[C]([C])([C])C1=[C]C(C([C])([C])O1)=O;221.0482:[C](=[C])C(=O)O[C]([C]1C(=[C])C(=O)O[C]1[C])[C][O];225.0795:C(=[C])([C])C(=O)O[C][C](C1([C])C([C]=[C]O1)=O)[O];247.1012:C(=[C])([C])C(=O)O[C]([C]1C(=[C])C(=O)O[C]1[C][C][C])[C];259.0996:[C]1([C])[C][C]2[C](C(=[C])C(=O)O2)[C][C]C3([C])C([C]=C1O3)=O;263.1314:[C]1([C])[C][C]2[C](C(=[C])C(=O)O2)[C][C]C3([C])C([C]=C1O3)=O;264.1341:[C]1([C])[C][C]2[C](C(=[C])C(=O)O2)[C][C]([C]([C])C([C]=[C]1)=O)[O];273.1154:C(=[C])([C])C(=O)O[C]1[C][C][C][C]([C])C2=[C]C(C([C])([C]1)O2)=O;274.073:[C]1([C])[C][C]2[C](C(=[C])C(=O)O2)[C]([C]C3([C])C([C]=C1O3)=O)[O];274.1198:C(=[C])([C])C(=O)O[C]1[C][C][C][C]([C])C2=[C]C(C([C])([C]1)O2)=O;275.0946:[C]1([C])[C][C]2[C](C(=[C])C(=O)O2)[C]([C]C3([C])C([C]=C1O3)=O)[O];277.1104:[C]1([C])[C][C]2[C](C(=[C])C(=O)O2)[C][C](C3([C])C([C]=C1O3)=O)[O];279.0909:[C]1[C][C]2[C](C(=[C])C(=O)O2)[C]([C](C3([C])C([C]=C1O3)=O)[O])[O];281.1418:[C]([C])C(=O)O[C]1[C][C][C][C]([C])C2=[C]C(C([C])([C]1[O])O2)=O;282.1473:C(=[C])([C])C(=O)O[C]1[C][C][C][C]([C])[C]OC([C])([C]=O)[C]1[O];283.0844:C(=[C])([C])C(=O)O[C]([C]C(=[C])C(=O)[O])[C](C([C])([C]=O)[O])[O];283.1224:C(=[C])([C])C(=O)O[C]([C]1C(=[C])C(=O)O[C]1[C])[C]([C]([C])[O])[O];291.1258:C(=[C])([C])C(=O)O[C]1[C][C][C][C]([C])C2=[C]C(C([C])([C]1[O])O2)=O;292.1264:C(=[C])([C])C(=O)O[C]1[C][C][C][C]([C])C2=[C]C(C([C])([C]1[O])O2)=O;293.1068:[C]1([C])[C][C]2[C](C(=[C])C(=O)O2)[C]([C](C3([C])C([C]=C1O3)=O)[O])[O];295.1188:[C]1([C])[C][C]2[C](C(=[C])C(=O)O2)[C]([C](C3([C])C([C]=C1O3)=O)[O])[O];297.0995:[C]1([C])[C][C]([C][C]([C](C2([C])C([C]=C1O2)=O)[O])O[C]=O)O[C]=O;305.1055:[C]1([C])[C][C]2[C](C(=[C])C(=O)O2)[C]([C]C3([C])C([C]=C1O3)=O)O[C]=O;307.1581:[C]([C])C(=O)O[C]1[C]([C]=[C])[C][C][C]([C])C2=[C]C(C([C])([C]1[O])O2)=O;309.1361:C(=[C])([C])C(=O)O[C]1[C][C]([C][C]([C])C2=[C]C(C([C])([C]1[O])O2)=O)[O];310.144:C(=[C])([C])C(=O)O[C]1[C][C]([C][C]([C])C2=[C]C(C([C])([C]1[O])O2)=O)[O];317.1422:C(=[C])([C])C(=O)O[C]1[C]([C]=[C])[C][C][C]([C])C2=[C]C(C([C])([C]1[O])O2)=O;318.145:C(=[C])([C])C(=O)O[C]1[C]([C]=[C])[C][C][C]([C])C2=[C]C(C([C])([C]1[O])O2)=O;319.1196:[C](=[C])C(=O)O[C]1[C]2C(=[C])C(=O)O[C]2[C][C]([C])C(=[C])O[C]([C])[C]1[O];322.1386:C(=[C])([C])C(=O)O[C]1[C]2C(=[C])C(=O)O[C]2[C][C]([C])[C]O[C]([C])[C]1[O];335.1526:C(=[C])([C])C(=O)O[C]1[C]2C(=[C])C(=O)O[C]2[C][C]([C])C(=[C])O[C]([C])[C]1[O];336.1559:C(=[C])([C])C(=O)O[C]1[C]2C(=[C])C(=O)O[C]2[C][C]([C])C(=[C])O[C]([C])[C]1[O] 362.136553044 CNP0426746 C19H22O7 87.0442:[C4H5O2+H]+H+;149.0584:[C9H10O2-H]+;221.0482:[C11H11O5-2H]+;225.0795:[C11H12O5]+H+;247.1012:[C14H15O4]+;259.0996:[C15H16O4-H]+;263.1314:[C15H16O4+2H]+H+;264.1341:[C15H17O4+2H]+H+;273.1154:[C16H18O4-H]+;274.073:[C15H16O5-2H]+;274.1198:[C16H18O4]+;275.0946:[C15H16O5-H]+;277.1104:[C15H17O5]+;279.0909:[C14H14O6]+H+;281.1418:[C15H18O5+2H]+H+;282.1473:[C15H19O5+2H]+H+;283.0844:[C13H14O7]+H+;283.1224:[C14H17O6+H]+H+;291.1258:[C16H20O5-H]+;292.1264:[C16H20O5]+;293.1068:[C15H17O6]+;295.1188:[C15H17O6+H]+H+;297.0995:[C14H15O7+H]+H+;305.1055:[C16H15O6+H]+H+;307.1581:[C17H20O5+2H]+H+;309.1361:[C16H20O6]+H+;310.144:[C16H20O6+H]+H+;317.1422:[C18H22O5-H]+;318.145:[C18H22O5]+;319.1196:[C17H19O6]+;322.1386:[C17H21O6]+H+;335.1526:[C18H22O6]+H+;336.1559:[C18H22O6+H]+H+ UHFFFAOYSA YVQPQZXJNQZLAH 619.9864015337785 87.0442_7.0;149.0584_7.8;221.0482_13.8;225.0795_7.5;247.1012_10.0;259.0996_7.6;263.1314_174.4;264.1341_13.5;273.1154_50.7;274.073_25.4;274.1198_7.8;275.0946_39.6;277.1104_25.4;279.0909_10.6;281.1418_117.3;282.1473_17.4;283.0844_7.0;283.1224_6.5;291.1258_65.0;292.1264_7.9;293.1068_34.9;295.1188_17.4;297.0995_15.1;305.1055_15.7;307.1581_12.1;309.1361_66.6;310.144_6.5;317.1422_253.7;318.145_34.9;319.1196_15.5;322.1386_7.1;335.1526_999.0;336.1559_174.4 33 74 977 977_CNP0426746 0.9003035453445295 0.8443336668927742 InChI=1S/C19H22O7/c1-3-14-15(16(18(22)24-2)11-26-19(14)23)10-17(21)25-9-8-12-4-6-13(20)7-5-12/h3-7,11,15,19-20,23H,8-10H2,1-2H3 1072.0;696.0;1915.0;808.0;808.0;908.0;360.0;896.0;796.0;1168.0;460.0;1168.0;1268.0;1056.0;1256.0;1268.0;1168.0;1068.0;1068.0;708.0;808.0;1056.0;1060.0;1056.0;808.0;708.0;1168.0;2144.0;908.0;1324.0;1168.0;896.0;960.0;708.0;1224.0;1168.0;1056.0;2144.0;1324.0;2396.0;708.0;808.0;1156.0;1324.0 2 87.0442:[C]([C])OC([C])=O;91.054:[c]1[c]c([c][c][c]1)[C];149.0584:[c]1[c]c([c][c][c]1)[C][C]O[C]=O;221.0482:[C]([C])=C1[C]([C]C(=O)O[C])C(=[C]O[C]1[O])[C]=O;225.0795:[C]([C])=C1[C]([C][C]=O)C(=[C]O[C]1[O])C(=O)O[C];238.0512:C1(=[C])[C]([C]C(=O)O[C])C(=[C]O[C]1[O])C(=O)O[C];239.0628:C1(=[C])[C]([C]C(=O)O[C])C(=[C]O[C]1[O])C(=O)O[C];243.0673:[c]1[c]c([c][c]c1[O])[C][C]OC([C][C]C(=[C])[C]=O)=O;243.0893:[C]([C])=C1[C]([C]C(=O)[O])C(=[C]O[C]1[O])C(=O)O[C];245.1204:[C]([C])=C([C][C]C(=O)O[C][C]c1[c][c][c][c][c]1)[C][O];246.1242:[C]([C])=C([C][C]C(=O)O[C][C]c1[c][c][c][c][c]1)[C][O];247.1012:[c]1[c]c([c][c]c1[O])[C][C]OC([C][C]C(=[C])[C][O])=O;255.1055:[C]([C])=[C][C]([C]C(=O)O[C][C]c1[c][c]c([c][c]1)[O])[C]=[C];256.0619:[c]1[c]c([c][c][c]1)[C][C]OC([C][C]C(=[C])C(=O)O[C])=O;257.0817:[c]1[c]c([c][c][c]1)[C][C]OC([C][C]C(=[C])C(=O)O[C])=O;259.0488:[c]1[c]c([c][c]c1[O])[C][C]OC([C][C]C(=[C][O])[C]=O)=O;259.0996:[c]1[c]c([c][c][c]1)[C][C]OC([C][C]C(=[C])C(=O)O[C])=O;263.1314:[C]([C])=C([C][C]C(=O)O[C][C]c1[c][c]c([c][c]1)[O])[C][O];264.1341:[C]([C])=C([C][C]C(=O)O[C][C]c1[c][c]c([c][c]1)[O])[C][O];273.1154:[C]([C])=[C][C]([C]C(=O)O[C][C]c1[c][c]c([c][c]1)[O])[C]=[C][O];274.073:[c]1[c]c([c][c]c1[O])[C][C]OC([C][C]2[C][C]([O])O[C]=[C]2)=O;274.1198:[C]([C])=[C][C]([C]C(=O)O[C][C]c1[c][c]c([c][c]1)[O])[C]=[C][O];275.0946:[c]1[c]c([c][c]c1[O])[C][C]OC([C][C]C(=[C])C(=O)O[C])=O;277.1104:[c]1[c]c([c][c]c1[O])[C][C]OC([C][C]C(=[C])C(=O)O[C])=O;279.0909:[c]1[c]c([c][c]c1[O])[C][C]OC([C][C]C(=[C][O])C(=O)[O])=O;281.1418:[C]([C])=C([C]([C]C(=O)O[C][C][c][c])C(=[C])C(=O)O[C])[C][O];283.0844:[C]([C])=C1[C]([C]C(=O)O[C][C]c2[c][c][c][c][c]2)[C]=[C]O[C]1[O];283.1224:[C]([C])=C1[C]([C]C(=O)O[C][C][c])C(=[C]O[C]1[O])C(=O)O[C];289.149:[C]([C])=C([C]([C]C(=O)O[C][C]c1[c][c]c([c][c]1)[O])[C]=[C])[C][O];291.1258:[c]1[c]c([c][c]c1[O])[C][C]OC([C][C]2C(=[C])[C]([O])O[C]=[C]2)=O;292.1264:[C]([C])=C([C][C]C(=O)O[C][C]c1[c][c]c([c][c]1)[O])[C]([O])O[C];293.1068:[c]1[c]c([c][c]c1[O])[C][C]OC([C][C]C(=[C][O])C(=O)O[C])=O;295.1188:[C]([C])=C1[C]([C]C(=O)O[C][C][c][c])C(=[C]O[C]1[O])C(=O)O[C];297.0995:[C]([C])=[C][C]([C]C(=O)O[C][C]c1[c][c][c][c][c]1)C(=[C])C(=O)O[C];305.1055:[c]1[c]c([c][c][c]1)[C][C]OC([C][C]C(=[C]O[C][O])C(=O)O[C])=O;307.1581:[C]([C])=C([C]([C]C(=O)O[C][C]c([c])[c][c])C(=[C])C(=O)O[C])[C][O];309.1361:[C]([C])=C1[C]([C]C(=O)O[C][C]c([c])[c])C(=[C]O[C]1[O])C(=O)O[C];310.144:[C]([C])=C([C]([C]C(=O)O[C][C]c([c])[c][c])[C]C(=O)O[C])[C]([O])[O];317.1422:[C]([C])=[C][C]([C]C(=O)O[C][C]c1[c][c]c([c][c]1)[O])C(=[C])C(=O)O[C];318.145:[C]([C])=[C][C]([C]C(=O)O[C][C]c1[c][c]c([c][c]1)[O])C(=[C])C(=O)O[C];319.1196:[c]1[c]c([c][c]c1[O])[C][C]OC([C][C]([C]=[C])C(=[C][O])C(=O)O[C])=O;322.1386:[C]([C])=C1[C]([C]C(=O)O[C][C]c([c])[c][c])C(=[C]O[C]1[O])C(=O)O[C];335.1526:[C]([C])=C([C]([C]C(=O)O[C][C]c1[c][c]c([c][c]1)[O])[C]C(=O)O[C])[C][O];336.1559:[C]([C])=C([C]([C][C]O[C][C]c1[c][c]c([c][c]1)[O])[C]C(=O)O[C])[C]([O])[O] 362.136553044 CNP0140545 C19H22O7 87.0442:[C4H6O2]+H+;91.054:[C7H5+H]+H+;149.0584:[C9H7O2+H]+H+;221.0482:[C11H11O5-2H]+;225.0795:[C11H13O5]+;238.0512:[C11H12O6-2H]+;239.0628:[C11H12O6-H]+;243.0673:[C14H12O4-H]+;243.0893:[C11H13O6+H]+H+;245.1204:[C15H15O3+H]+H+;246.1242:[C15H15O3+2H]+H+;247.1012:[C14H15O4]+;255.1055:[C16H17O3-2H]+;256.0619:[C15H14O4-2H]+;257.0817:[C15H14O4-H]+;259.0488:[C14H11O5]+;259.0996:[C15H14O4]+H+;263.1314:[C15H18O4]+H+;264.1341:[C15H18O4+H]+H+;273.1154:[C16H17O4]+;274.073:[C15H15O5-H]+;274.1198:[C16H17O4]+H+;275.0946:[C15H16O5-H]+;277.1104:[C15H16O5]+H+;279.0909:[C14H13O6+H]+H+;281.1418:[C15H18O5+2H]+H+;283.0844:[C17H17O4-2H]+;283.1224:[C14H17O6+H]+H+;289.149:[C17H19O4+H]+H+;291.1258:[C16H16O5+2H]+H+;292.1264:[C16H19O5]+H+;293.1068:[C15H16O6]+H+;295.1188:[C15H18O6]+H+;297.0995:[C18H18O4-H]+;305.1055:[C16H16O6]+H+;307.1581:[C17H20O5+2H]+H+;309.1361:[C16H19O6+H]+H+;310.144:[C16H19O6+2H]+H+;317.1422:[C18H20O5]+H+;318.145:[C18H20O5+H]+H+;319.1196:[C17H17O6+H]+H+;322.1386:[C17H20O6+H]+H+;335.1526:[C18H21O6+H]+H+;336.1559:[C18H21O6+2H]+H+ UHFFFAOYSA ZJRZKUMVZLKDPM 619.6297324367397 87.0442_7.0;91.054_9.2;149.0584_7.8;221.0482_13.8;225.0795_7.5;238.0512_25.4;239.0628_7.1;243.0673_6.8;243.0893_6.3;245.1204_126.9;246.1242_17.4;247.1012_10.0;255.1055_14.0;256.0619_12.8;257.0817_23.8;259.0488_7.3;259.0996_7.6;263.1314_174.4;264.1341_13.5;273.1154_50.7;274.073_25.4;274.1198_7.8;275.0946_39.6;277.1104_25.4;279.0909_10.6;281.1418_117.3;283.0844_7.0;283.1224_6.5;289.149_6.3;291.1258_65.0;292.1264_7.9;293.1068_34.9;295.1188_17.4;297.0995_15.1;305.1055_15.7;307.1581_12.1;309.1361_66.6;310.144_6.5;317.1422_253.7;318.145_34.9;319.1196_15.5;322.1386_7.1;335.1526_999.0;336.1559_174.4 44 74 977 977_CNP0140545 0.8229058266162317 0.8430366626952462 InChI=1S/C19H22O7/c1-11-7-14(25-18(11)22)9-19(2,23)16(20)10-24-13-5-3-12-4-6-17(21)26-15(12)8-13/h3-6,8,11,14,16,20,23H,7,9-10H2,1-2H3 708.0;708.0;808.0;1532.0;1156.0;1244.0;1144.0;908.0;808.0;1268.0;1168.0;1256.0;1068.0;1628.0;1068.0;1068.0;1068.0;808.0;708.0;1156.0;1932.0;2032.0;1932.0;1432.0;708.0;1815.0;708.0;708.0;1156.0;2120.0;808.0;1072.0;708.0;808.0;2020.0;808.0;708.0;1056.0;972.0 2 87.0442:[C]([C])([C])C(=O)[O];91.054:[c]1[c]c([c])[c][c][c]1;149.0584:[c]1[c]c([c][c])c([c]c1O[C])o;221.0482:[c]1[c][c]c([c]c1O[C][C]([C]([C])[O])[O])oc=O;225.0795:[c]1[c][c]c([c]c1O[C][C]([C]([C])[O])[O])oc=O;243.0673:[c]1[c]c2[c][c]c(=O)oc2[c]c1O[C][C]C([C])([C])[O];247.1012:[c]1[c]c2[c][c]c(=O)oc2[c]c1O[C][C]C([C])([C])[O];256.0619:[c]1[c]c2[c][c]c(=O)oc2[c]c1O[C][C]C([C])([C][C])[O];257.0817:[c]1[c]c2[c][c]c(=O)oc2[c]c1O[C][C]C([C])([C][C])[O];259.0488:[c]1[c]c2[c][c]c(=O)oc2[c]c1O[C][C]([C]([C][C])[O])[O];259.0996:[c]1[c]c2[c][c]c(=O)oc2[c]c1O[C][C]C([C])([C][C])[O];263.1314:[c]1[c]c([c][c]c=O)[c][c]c1O[C][C](C([C])([C][C])[O])[O];273.1154:[c]1[c]c2[c][c]c(=O)oc2[c]c1O[C][C]C([C])([C][C][C])[O];274.073:[c]1[c]c2[c][c]c(=O)oc2[c]c1O[C][C]C([C])([C][C][O])[O];274.1198:[c]1[c][c][c][c]c1O[C][C]C([C])([C][C]2[C][C]([C])C(=O)O2)[O];275.0946:[c]1[c]c2[c][c]c(=O)oc2[c]c1O[C][C](C([C])([C][C])[O])[O];277.1104:[c]1[c]c2[c][c]c(=O)oc2[c]c1O[C][C](C([C])([C][C])[O])[O];279.0909:[c]1[c]c2[c][c]c(=O)oc2[c]c1O[C][C]([C]([C][C][O])[O])[O];281.1418:[c]([c])c([c][c])O[C][C](C([C])([C][C]([C])OC([C][C])=O)[O])[O];282.1473:[c]([c])c([c][c])O[C][C](C([C])([C][C]([C])OC([C][C])=O)[O])[O];283.1224:[C]([C])C(=O)O[C]([C])[C]C([C])([C]([C]Oc([c])[c][c]o)[O])[O];289.149:[c]1[c]c([c])[c][c]c1O[C][C]C([C])([C][C]2[C][C]([C])C(=O)O2)[O];291.1258:[c]1[c]c2[c][c]c(=O)oc2[c]c1O[C][C](C([C])([C][C][C])[O])[O];291.1659:[c]1[c]c([c])[c][c]c1O[C][C](C([C])([C][C]2[C][C]([C])[C]O2)[O])[O];292.1264:[c]1[c][c][c][c]c1O[C][C](C([C])([C][C]2[C][C]([C])C(=O)O2)[O])[O];293.1068:[c]1[c]c2[c][c]c(=O)oc2[c]c1O[C][C](C([C])([C][C][O])[O])[O];295.1188:[c]1[c][c]c([c]c1O[C][C](C([C])([C][C]2[C][C]C(=O)O2)[O])[O])o;297.0995:[c]1[c][c]c([c][c]O[C][C](C([C])([C][C]O[C]=O)[O])[O])oc1=O;305.1055:[c]1[c]c2[c][c]c(=O)oc2[c]c1O[C][C](C([C])([C][C]([C])[O])[O])[O];307.1581:[c]1[c]c([c])[c][c]c1O[C][C](C([C])([C][C]2[C][C]([C])C(=O)O2)[O])[O];309.1361:[c]1[c][c]c([c]c1O[C][C](C([C])([C][C]2[C][C]([C])C(=O)O2)[O])[O])o;310.144:[c]1[c][c]c([c]c1O[C][C](C([C])([C][C]2[C][C]([C])C(=O)O2)[O])[O])o;313.1323:[C]([C])C(=O)O[C]([C])[C]C([C])([C]([C]Oc([c])[c][c]oc=O)[O])[O];317.1422:[c]1[c]c([c][c])[c][c]c1O[C][C](C([C])([C][C]2[C][C]([C])C(=O)O2)[O])[O];318.145:[c]1[c]c([c][c])[c][c]c1O[C][C](C([C])([C][C]2[C][C]([C])C(=O)O2)[O])[O];319.1196:[c]1[c]c([c][c])c([c]c1O[C][C](C([C])([C][C]2[C][C]C(=O)O2)[O])[O])o;322.1386:[c]1[c]c([c])c([c]c1O[C][C](C([C])([C][C]2[C][C]([C])C(=O)O2)[O])[O])o;335.1526:[c]1[c]c([c][c])c([c]c1O[C][C](C([C])([C][C]2[C][C]([C])C(=O)O2)[O])[O])o;336.1559:[c]1[c]c([c][c])c([c]c1O[C][C](C([C])([C][C]2[C][C]([C])C(=O)O2)[O])[O])o 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87.0442_7.0;91.054_9.2;149.0584_7.8;221.0482_13.8;225.0795_7.5;243.0673_6.8;247.1012_10.0;256.0619_12.8;257.0817_23.8;259.0488_7.3;259.0996_7.6;263.1314_174.4;273.1154_50.7;274.073_25.4;274.1198_7.8;275.0946_39.6;277.1104_25.4;279.0909_10.6;281.1418_117.3;282.1473_17.4;283.1224_6.5;289.149_6.3;291.1258_65.0;291.1659_12.4;292.1264_7.9;293.1068_34.9;295.1188_17.4;297.0995_15.1;305.1055_15.7;307.1581_12.1;309.1361_66.6;310.144_6.5;313.1323_13.3;317.1422_253.7;318.145_34.9;319.1196_15.5;322.1386_7.1;335.1526_999.0;336.1559_174.4 39 74 977 977_CNP0331202 0.8145120928326935 0.8394440814135116 InChI=1S/C19H22O7/c1-8(2)16(20)24-12-6-10-5-11(23-18(10)22)7-19(4)15(26-19)14-13(12)9(3)17(21)25-14/h5,11-15,18,22H,1,3,6-7H2,2,4H3 460.0;708.0;808.0;1156.0;1244.0;1044.0;1056.0;820.0;920.0;1280.0;1168.0;920.0;1068.0;820.0;360.0;708.0;1520.0;1868.0;1520.0;808.0;708.0;360.0;460.0;1144.0;796.0;1520.0;708.0;808.0;708.0;708.0;1056.0;1256.0 2 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362.136553044 CNP0424507 C19H22O7 87.0442:[C4H5O2+H]+H+;149.0584:[C9H10O2-H]+;221.0482:[C11H11O5-2H]+;225.0795:[C11H13O5]+;247.1012:[C14H14O4]+H+;259.0996:[C15H16O4-H]+;263.1314:[C15H16O4+2H]+H+;264.1341:[C15H17O4+2H]+H+;273.1154:[C16H18O4-H]+;274.073:[C15H16O5-2H]+;274.1198:[C16H18O4]+;275.0946:[C15H16O5-H]+;277.1104:[C15H17O5]+;279.0909:[C14H14O6]+H+;281.1418:[C15H18O5+2H]+H+;282.1473:[C15H19O5+2H]+H+;283.1224:[C14H16O6+2H]+H+;291.1258:[C16H20O5-H]+;292.1264:[C16H20O5]+;293.1068:[C15H17O6]+;295.1188:[C15H17O6+H]+H+;297.0995:[C14H15O7+H]+H+;305.1055:[C16H18O6-H]+;307.1581:[C17H20O5+2H]+H+;309.1361:[C16H20O6]+H+;310.144:[C16H20O6+H]+H+;317.1422:[C18H20O5]+H+;318.145:[C18H22O5]+;319.1196:[C17H19O6]+;322.1386:[C17H19O6+2H]+H+;335.1526:[C18H22O6]+H+;336.1559:[C18H22O6+H]+H+ UHFFFAOYSA HAZJAYURMWWXAM 616.0414205393926 87.0442_7.0;149.0584_7.8;221.0482_13.8;225.0795_7.5;247.1012_10.0;259.0996_7.6;263.1314_174.4;264.1341_13.5;273.1154_50.7;274.073_25.4;274.1198_7.8;275.0946_39.6;277.1104_25.4;279.0909_10.6;281.1418_117.3;282.1473_17.4;283.1224_6.5;291.1258_65.0;292.1264_7.9;293.1068_34.9;295.1188_17.4;297.0995_15.1;305.1055_15.7;307.1581_12.1;309.1361_66.6;310.144_6.5;317.1422_253.7;318.145_34.9;319.1196_15.5;322.1386_7.1;335.1526_999.0;336.1559_174.4 32 74 977 977_CNP0424507 0.8863425221961682 0.8378383466388103 InChI=1S/C19H22O7/c1-8(2)16(20)24-12-6-10-5-11(23-18(10)22)7-19(4)15(26-19)14-13(12)9(3)17(21)25-14/h5,8,11-15H,3,6-7H2,1-2,4H3 360.0;708.0;808.0;1516.0;1256.0;1056.0;1144.0;1068.0;1280.0;808.0;1080.0;1516.0;1416.0;460.0;1628.0;360.0;460.0;908.0;696.0;796.0;808.0;708.0;460.0;1156.0;1780.0;796.0;1144.0;708.0;808.0;808.0;708.0;1056.0;1256.0 2 87.0442:[C]([C])([C])C(=O)[O];149.0584:C(=[C])([C][C][C]1C([C])([C])O1)[C]=O;219.016:C1(=[C])[C]([C]([C]C2=[C][C]OC2=O)[O])[C]OC1=O;221.0482:C1(=[C])[C]([C]([C]C2=[C][C]OC2=O)[O])[C]OC1=O;225.0795:C1(=[C])[C]([C]([C])O[C]=O)[C]([C]2[C]([C])O2)OC1=O;247.1012:[C](=[C])[C]1[C]([C]C2=[C][C]([C]C3([C])[C]([C]1)O3)OC2=O)[O];257.0817:C(=[C])([C]1[C][C]C2=[C][C]([C]C3([C])[C]([C]1)O3)OC2=O)[C]=O;259.0488:C1(=[C])[C]2[C][C]C3=[C][C]([C][C]4[C]([C]2OC1=O)O4)OC3=O;259.0996:C(=[C])([C]1[C][C]C2=[C][C]([C]C3([C])[C]([C]1)O3)OC2=O)[C]=O;263.1314:[C]([C])([C])C(=O)O[C]([C])[C](C(=[C])[C]=O)[C][C]1C([C])([C])O1;264.1341:[C]([C])([C])C(=O)O[C]([C])[C](C(=[C])[C]=O)[C][C]1C([C])([C])O1;274.073:C1(=[C])[C]2[C][C]C3=[C][C]([C]C4([C])[C]([C]2OC1=O)O4)OC3=O;274.1198:[C]([C])([C])C(=O)O[C]1[C]C2=[C][C]([C][C]([C])[C][C][C]1)OC2=O;275.0946:C1(=[C])[C]2[C][C]C3=[C][C]([C]C4([C])[C]([C]2OC1=O)O4)OC3=O;277.1104:C1(=[C])[C]2[C][C]C3=[C][C]([C]C4([C])[C]([C]2OC1=O)O4)OC3=O;279.0909:C1(=[C])[C]2[C]([C]C3=[C][C]([C][C]4[C]([C]2OC1=O)O4)OC3=O)[O];281.1418:[C]([C])([C])C(=O)O[C]([C])[C]1C(=[C])C(=O)O[C]1[C]2C([C])([C])O2;282.1473:[C]([C])([C])C(=O)O[C]([C])[C]1C(=[C])C(=O)O[C]1[C]2C([C])([C])O2;291.1258:[C]([C])([C])C(=O)O[C]1[C]C2=[C][C]([C]C3([C])[C]([C][C]1)O3)OC2=O;292.1264:[C]([C])([C])C(=O)O[C]1[C]C2=[C][C]([C]C3([C])[C]([C][C]1)O3)OC2=O;293.1068:C1(=[C])[C]2[C]([C]C3=[C][C]([C]C4([C])[C]([C]2OC1=O)O4)OC3=O)[O];295.1188:[C]([C])C(=O)O[C]1[C]C2=[C][C]([C]C3([C])[C]([C]([C]1)[O])O3)OC2=O;297.0995:[C]([C])([C])C(=O)O[C]([C][C]C(=O)[O])[C]1C(=[C])C(=O)O[C]1[C][O];305.1055:[C]([C])([C])C(=O)O[C]([C]C1=[C][C]([C])OC1=O)[C]2C(=[C])C(=O)O[C]2;307.1581:[C]([C])([C])C(=O)O[C]([C][C]=[C])[C]1C(=[C])C(=O)O[C]1[C]2C([C])([C])O2;309.1361:[C]([C])([C])C(=O)O[C]1[C]C2=[C][C]([C]C3([C])[C]([C]([C]1)[O])O3)OC2=O;310.144:[C]([C])([C])C(=O)O[C]1[C]C2=[C][C]([C]C3([C])[C]([C]([C]1)[O])O3)OC2=O;317.1422:[C]([C])([C])C(=O)O[C]1[C]C2=[C][C]([C]C3([C])[C]([C][C]1[C]=[C])O3)OC2=O;318.145:[C]([C])([C])C(=O)O[C]1[C]C2=[C][C]([C]C3([C])[C]([C][C]1[C]=[C])O3)OC2=O;319.1196:[C]([C])C(=O)O[C]1[C]C2=[C][C]([C]C3([C])[C]([C]([C]1[C]=[C])[O])O3)OC2=O;322.1386:[C]([C])C(=O)O[C]1[C]C2=[C][C]([C]C3([C])[C]([C]([C]1[C]=[C])[O])O3)OC2=O;335.1526:[C]([C])([C])C(=O)O[C]1[C]C2=[C][C]([C]C3([C])[C]([C]([C]1[C]=[C])[O])O3)OC2=O;336.1559:[C]([C])([C])C(=O)O[C]1[C]C2=[C][C]([C]C3([C])[C]([C]([C]1[C]=[C])[O])O3)OC2=O 362.136553044 CNP0425794 C19H22O7 87.0442:[C4H7O2]+;149.0584:[C9H10O2-H]+;219.016:[C11H9O5-2H]+;221.0482:[C11H9O5]+;225.0795:[C11H11O5+H]+H+;247.1012:[C14H15O4]+;257.0817:[C15H15O4-2H]+;259.0488:[C14H12O5-H]+;259.0996:[C15H15O4]+;263.1314:[C15H20O4-H]+;264.1341:[C15H20O4]+;274.073:[C15H15O5-H]+;274.1198:[C16H20O4-2H]+;275.0946:[C15H15O5]+;277.1104:[C15H15O5+H]+H+;279.0909:[C14H12O6+2H]+H+;281.1418:[C15H20O5]+H+;282.1473:[C15H20O5+H]+H+;291.1258:[C16H20O5-H]+;292.1264:[C16H20O5]+;293.1068:[C15H15O6+H]+H+;295.1188:[C15H17O6+H]+H+;297.0995:[C14H15O7+H]+H+;305.1055:[C16H18O6-H]+;307.1581:[C17H21O5+H]+H+;309.1361:[C16H20O6]+H+;310.144:[C16H20O6+H]+H+;317.1422:[C18H22O5-H]+;318.145:[C18H22O5]+;319.1196:[C17H19O6]+;322.1386:[C17H19O6+2H]+H+;335.1526:[C18H22O6]+H+;336.1559:[C18H22O6+H]+H+ UHFFFAOYSA QSWYQLKLSFXCHO 614.863022652602 87.0442_7.0;149.0584_7.8;219.016_6.8;221.0482_13.8;225.0795_7.5;247.1012_10.0;257.0817_23.8;259.0488_7.3;259.0996_7.6;263.1314_174.4;264.1341_13.5;274.073_25.4;274.1198_7.8;275.0946_39.6;277.1104_25.4;279.0909_10.6;281.1418_117.3;282.1473_17.4;291.1258_65.0;292.1264_7.9;293.1068_34.9;295.1188_17.4;297.0995_15.1;305.1055_15.7;307.1581_12.1;309.1361_66.6;310.144_6.5;317.1422_253.7;318.145_34.9;319.1196_15.5;322.1386_7.1;335.1526_999.0;336.1559_174.4 33 74 977 977_CNP0425794 0.900207073327504 0.8305418344179282 InChI=1S/C20H18N4O3/c1-27-10-9-23-7-4-17-15(19(23)25)11-16-18(22-17)5-8-24(20(16)26)13-14-3-2-6-21-12-14/h2-8,11-12H,9-10,13H2,1H3 653.0;1017.0;753.0;1325.0;1539.0;1585.0;2020.0;1877.0;665.0;665.0;917.0;917.0;1158.0;1158.0;908.0;665.0;610.0;1001.0;1365.0;1058.0;1465.0;958.0;1058.0;1058.0;448.0;1977.0;1101.0;1201.0;1101.0;1877.0;1224.0;1977.0;405.0;1774.0;1877.0;1977.0;2077.0;1303.0;1396.0;448.0;1213.0 2 88.0756:[C]([C]n[c])O[C];113.0748:[c]([c])n([C][C]O[C])[c];149.0584:[c]1[c][c]c([c])c(n1[C][C][O])=O;221.0482:[c]1[c]c2c([c][c][c]n2)c(n1[C]c([c])[c]n[c])=O;225.0795:[c]1[c][c]n[c]c1[C]n([c][c][c]n[c][c][c])c=O;238.0512:[c]1[c]c2c([c]c3c([c][c]nc3=O)n2)c(n1[C][C])=O;239.0628:[c]1[c]c2c([c]c3c([c][c]nc3=O)n2)c(n1[C][C])=O;243.0673:[c]1[c]c2c([c]c(c([c])n2)c=O)c(n1[C][C]O[C])=O;243.0893:[c]1[c]c2c([c]c(c([c])n2)c=O)c(n1[C][C]O[C])=O;245.1204:[c]([c]c1[c][c]c2c([c][c]nc2=O)n1)n[C][C]O[C];247.1012:[c]1[c]c2c([c]c([c]n2)c(n[C][C]O[C])=O)c(n1)=O;255.1055:[c]1[c]c2c([c]c3c([c][c]n([C])c3=O)n2)c(n1[C][C])=O;256.0619:[c]1[c]c2c([c]c3c([c][c]nc3=O)n2)c(n1[C][C][O])=O;257.0817:[c]1[c]c2c([c]c(c([c][c])n2)c=O)c(n1[C][C]O[C])=O;259.0996:[c]1[c]c2c([c]c([c]n2)c(n[C][C]O[C])=O)c(n1[C])=O;273.1154:[c]1[c]c2c([c]c(c([c])n2)c(n[C][C]O[C])=O)c(n1[C])=O;274.073:[c]1[c][c]n[c]c1[C]n2[c][c]c3c([c][c]c([c][c][n])n3)c2=O;274.1198:[c]1[c]c2c([c]c(c([c])n2)c(n[C][C]O[C])=O)c(n1[C])=O;275.0946:[c]1[c][c]n[c]c1[C]n2[c][c]c3c([c][c]c([c][c][n])n3)c2=O;277.1104:[c]1[c][c]n[c]c1[C]n2[c][c]c3c([c][c]c([c][c][n])n3)c2=O;279.0909:[c]1[c][c]n[c]c1[C]n2[c][c]c3c([c]c([c]n3)c([n])=O)c2=O;283.0844:[c]1[c]c2c([c]c3c([c][c]n([C])c3=O)n2)c(n1[C][C]O[C])=O;283.1224:[c]([c]c1[c][c]c2c([c][c]n([C][c][c])c2=O)n1)n[C][C]O[C];291.1258:[c]1[c][c]n[c]c1[C]n2[c][c]c3c([c][c]c([c][c]n[C])n3)c2=O;292.1264:[c]1[c][c]n[c]c1[C]n2[c][c]c3c([c][c]c([c][c]n[C])n3)c2=O;293.1068:[c]1[c][c]n[c]c1[C]n2[c][c]c3c([c]c([c]n3)c(n[C])=O)c2=O;295.1188:[c]([c])[c][C]n1[c][c]c2c([c][c]c([c][c]n[C][C]O[C])n2)c1=O;297.0995:[c]1[c]c2c([c]c3c([c][c]n([C][c])c3=O)n2)c(n1[C][C]O[C])=O;299.1525:[c]1[c][c]n[c]c1[C]n[c][c][c]n[c][c][c]n([C][C]O[C])c=O;305.1055:[c]1[c][c]n[c]c1[C]n2[c][c]c3c([c]c4c([c][c]nc4=O)n3)c2=O;306.1287:[c]([c][c])c([c])[C]n1[c][c]c2c([c]c3c([c][c]n([C])c3=O)n2)c1=O;309.1361:[c]([c]c1[c][c]c2c([c][c]n([C][c][c]n[c])c2=O)n1)n[C][C]O[C];310.144:[c]([c]c1[c][c]c2c([c][c]n([C][c][c]n[c])c2=O)n1)n[C][C]O[C];313.1323:[c]1[c]c2c([c]c([c]n2)c(n[C][C]O[C])=O)c(n1[C][c][c]n[c])=O;317.1422:[c]1[c][c]n[c]c1[C]n2[c][c]c3c([c]c4c([c][c]n([C][C])[c]4)n3)c2=O;318.145:[c]1[c][c]n[c]c1[C]n2[c][c]c3c([c][c]c([c][c]n[C][C]O[C])n3)[c]2;319.1196:[c]1[c][c]n[c]c1[C]n2[c][c]c3c([c]c4c([c][c]n([C])c4=O)n3)c2=O;322.1386:[c]1[c][c]n[c]c1[C]n2[c][c]c3c([c][c]c([c][c]n[C][C][O])n3)c2=O;335.1526:[c]1[c][c]n[c]c1[C]n2[c][c]c3c([c][c]c([c][c]n[C][C]O[C])n3)c2=O;336.1559:[c]1[c][c]n[c]c1[C]n2[c][c]c3c([c][c]c([c][c]n[C][C]O[C])n3)c2=O;337.1541:[c]([c])c([c])[C]n1[c][c]c2c([c]c3c([c][c]n([C][C]O[C])c3=O)n2)c1=O 362.137890436 CNP0397423 C20H18N4O3 88.0756:[C4H8NO+H]+H+;113.0748:[C6H9NO+H]+H+;149.0584:[C8H7NO2]+;221.0482:[C13H8N3O-H]+;225.0795:[C13H10N3O]+H+;238.0512:[C13H8N3O2]+;239.0628:[C13H8N3O2]+H+;243.0673:[C13H11N2O3]+;243.0893:[C13H11N2O3]+;245.1204:[C13H12N3O2+2H]+H+;247.1012:[C12H10N3O3+2H]+H+;255.1055:[C14H10N3O2+2H]+H+;256.0619:[C13H9N3O3]+H+;257.0817:[C14H12N2O3]+H+;259.0996:[C13H12N3O3]+H+;273.1154:[C14H13N3O3+H]+H+;274.073:[C16H11N4O-H]+;274.1198:[C14H13N3O3+2H]+H+;275.0946:[C16H11N4O]+;277.1104:[C16H11N4O+H]+H+;279.0909:[C15H9N4O2+H]+H+;283.0844:[C15H14N3O3-H]+;283.1224:[C16H15N3O2+H]+H+;291.1258:[C17H13N4O+H]+H+;292.1264:[C17H13N4O+2H]+H+;293.1068:[C16H11N4O2+H]+H+;295.1188:[C17H16N3O2]+H+;297.0995:[C16H14N3O3]+H+;299.1525:[C16H17N4O2+H]+H+;305.1055:[C17H11N4O2+H]+H+;306.1287:[C18H13N3O2+2H]+H+;309.1361:[C17H16N4O2]+H+;310.144:[C17H16N4O2+H]+H+;313.1323:[C16H14N4O3+2H]+H+;317.1422:[C19H14N4O+2H]+H+;318.145:[C19H18N4O]+;319.1196:[C18H13N4O2+H]+H+;322.1386:[C18H15N4O2+2H]+H+;335.1526:[C19H18N4O2]+H+;336.1559:[C19H18N4O2+H]+H+;337.1541:[C19H17N3O3+H]+H+ UHFFFAOYSA CACJZOOLEMBFJW 609.5083434630527 88.0756_15.1;113.0748_6.5;149.0584_7.8;221.0482_13.8;225.0795_7.5;238.0512_25.4;239.0628_7.1;243.0673_6.8;243.0893_6.3;245.1204_126.9;247.1012_10.0;255.1055_14.0;256.0619_12.8;257.0817_23.8;259.0996_7.6;273.1154_50.7;274.073_25.4;274.1198_7.8;275.0946_39.6;277.1104_25.4;279.0909_10.6;283.0844_7.0;283.1224_6.5;291.1258_65.0;292.1264_7.9;293.1068_34.9;295.1188_17.4;297.0995_15.1;299.1525_99.9;305.1055_15.7;306.1287_7.5;309.1361_66.6;310.144_6.5;313.1323_13.3;317.1422_253.7;318.145_34.9;319.1196_15.5;322.1386_7.1;335.1526_999.0;336.1559_174.4;337.1541_17.4 41 74 977 977_CNP0397423 0.794833769859944 0.8303072839103288 InChI=1S/C19H22O7/c1-4-23-17(20)9-8-15-12(3)14-7-6-13(10-16(14)26-19(15)22)25-11-18(21)24-5-2/h6-7,10H,4-5,8-9,11H2,1-3H3 348.0;708.0;808.0;2196.0;1320.0;1420.0;796.0;2284.0;808.0;1080.0;1056.0;1056.0;908.0;1268.0;796.0;360.0;1156.0;1256.0;1068.0;448.0;1068.0;348.0;448.0;448.0;1268.0;1520.0;2448.0;908.0;1572.0;1932.0;2032.0;2648.0;808.0;708.0;460.0;1256.0 2 87.0442:[C]([C])OC([C])=O;91.054:[c]([c])c([c][C])[c][c];149.0584:[c]1[c]c([c]c(c1[c][C])o)O[C];219.016:[c]1[c]c([c]c(c1[c][C])oc=O)O[C]C(=O)[O];221.0482:[C]([C])OC([C]Oc1[c][c][c]c([c]1)oc=O)=O;225.0795:[C]([C])OC([C]O[c][c]c([c][c][C])oc=O)=O;243.0673:[c]1[c][c][c]c2c1c([C])c([C][C]C(=O)O[C])c(=O)o2;243.0893:[C]([C])OC([C][C]c(c([C])c1[c][c][c][c][c]1)c=O)=O;245.1204:[C]([C])OC([C]Oc1[c][c]c(c([C])[c][C][C])[c][c]1)=O;246.1242:[C]([C])OC([C]Oc1[c][c]c(c([C])[c][C][C])[c][c]1)=O;247.1012:[c]1[c][c][c]c2c1c([C])c([C][C]C(=O)O[C])c(=O)o2;257.0817:[C]([C])OC([C]Oc1[c][c]c(c([C])c([C])c=O)[c][c]1)=O;259.0488:[c]1[c]c([c]c2c1c([C])c([C])c(=O)o2)O[C]C(=O)O[C];259.0996:[C]([C])OC([C][C]c1c([C])c2[c][c][c][c]c2oc1=O)=O;263.1314:[C]([C])OC([C]Oc1[c][c]c(c([C])[c][C][C])c([c]1)o)=O;264.1341:[C]([C])OC([C]Oc1[c][c]c(c([C])[c][C][C])c([c]1)o)=O;273.1154:[C]([C])OC([C]Oc1[c][c]c(c([C])c([C][C])c=O)[c][c]1)=O;274.073:[C]([C])OC([C]Oc1[c][c]c2c([C])c([C])c(=O)oc2[c]1)=O;274.1198:[C]([C])OC([C]Oc1[c][c]c(c([C])c([C][C])c=O)[c][c]1)=O;275.0946:[C]([C])OC([C]Oc1[c][c]c2c([C])c([C])c(=O)oc2[c]1)=O;277.1104:[C]([C])OC([C]Oc1[c][c]c2c([C])c([C])c(=O)oc2[c]1)=O;291.1258:[C]([C])OC([C]Oc1[c][c]c2c([C])c([C][C])c(=O)oc2[c]1)=O;292.1264:[C]([C])OC([C]Oc1[c][c]c(c([C])[c][C][C]C(=O)[O])[c][c]1)=O;293.1068:[C]([C])OC([C]Oc1[c][c][c]c([c]1)oc([c][C][C][C]=O)=O)=O;297.0995:[C]([C])OC([C][C][c]c(=O)o[c][c][c]O[C]C(=O)O[C][C])=O;305.1055:[c]1[c]c([c]c2c1c([C])c([C][C]C(=O)O[C])c(=O)o2)O[C][C]=O;307.1581:[C]([C])OC([C][C][c]c([C])[c][c][c]c([c])O[C]C(=O)O[C][C])=O;309.1361:[C]([C])OC([C][C][c]c([C])[c]c([c][c]O[C]C(=O)O[C][C])o)=O;310.144:[C]([C])OC([C][C][c]c([C])[c]c([c][c]O[C]C(=O)O[C][C])o)=O;313.1323:[C]([C])OC([C][C][c]c(=O)o[c][c]c([c])O[C]C(=O)O[C][C])=O;317.1422:[C]([C])OC([C][C][c]c([C])c1[c][c]c([c][c]1)O[C]C(=O)O[C][C])=O;318.145:[C]([C])OC([C][C][c]c([C])c1[c][c]c([c][c]1)O[C]C(=O)O[C][C])=O;319.1196:[C]([C])OC([C]Oc1[c][c]c2c([C])c([C][C][C]=O)c(=O)oc2[c]1)=O;322.1386:[C]([C])OC([C]Oc1[c][c]c(c([C])[c][C][C]C(=O)O[C])c([c]1)o)=O;335.1526:[C]([C])OC([C][C][c]c([C])c1[c][c]c([c]c1o)O[C]C(=O)O[C][C])=O;336.1559:[C]([C])OC([C][C][c]c([C])c1[c][c]c([c]c1o)O[C]C(=O)O[C][C])=O 362.136553044 CNP0170124 C19H22O7 87.0442:[C4H7O2]+;91.054:[C7H6]+H+;149.0584:[C9H8O2]+H+;219.016:[C11H8O5-H]+;221.0482:[C11H10O5-H]+;225.0795:[C11H11O5+H]+H+;243.0673:[C14H12O4-H]+;243.0893:[C15H15O3]+;245.1204:[C15H17O3]+;246.1242:[C15H17O3]+H+;247.1012:[C14H12O4+2H]+H+;257.0817:[C15H15O4-2H]+;259.0488:[C14H12O5-H]+;259.0996:[C15H15O4]+;263.1314:[C15H17O4+H]+H+;264.1341:[C15H17O4+2H]+H+;273.1154:[C16H17O4]+;274.073:[C15H15O5-H]+;274.1198:[C16H17O4]+H+;275.0946:[C15H15O5]+;277.1104:[C15H15O5+H]+H+;291.1258:[C16H17O5+H]+H+;292.1264:[C16H17O5+2H]+H+;293.1068:[C15H14O6+2H]+H+;297.0995:[C14H17O7]+;305.1055:[C16H14O6+2H]+H+;307.1581:[C17H22O5]+H+;309.1361:[C16H20O6]+H+;310.144:[C16H20O6+H]+H+;313.1323:[C15H18O7+2H]+H+;317.1422:[C18H22O5-H]+;318.145:[C18H22O5]+;319.1196:[C17H17O6+H]+H+;322.1386:[C17H19O6+2H]+H+;335.1526:[C18H22O6]+H+;336.1559:[C18H22O6+H]+H+ UHFFFAOYSA QZIJLEMVJPFMQG 609.3362142753093 87.0442_7.0;91.054_9.2;149.0584_7.8;219.016_6.8;221.0482_13.8;225.0795_7.5;243.0673_6.8;243.0893_6.3;245.1204_126.9;246.1242_17.4;247.1012_10.0;257.0817_23.8;259.0488_7.3;259.0996_7.6;263.1314_174.4;264.1341_13.5;273.1154_50.7;274.073_25.4;274.1198_7.8;275.0946_39.6;277.1104_25.4;291.1258_65.0;292.1264_7.9;293.1068_34.9;297.0995_15.1;305.1055_15.7;307.1581_12.1;309.1361_66.6;310.144_6.5;313.1323_13.3;317.1422_253.7;318.145_34.9;319.1196_15.5;322.1386_7.1;335.1526_999.0;336.1559_174.4 36 74 977 977_CNP0170124 0.7974448347526027 0.8288210886621112 InChI=1S/C13H22N4O8/c14-2-4(18)10(20)8(15)12(22)16-9(13(23)24)11(21)5-3-17-6(19)1-7(17)25-5/h4-5,7-11,18,20-21H,1-3,14-15H2,(H,16,22)(H,23,24) 653.0;753.0;348.0;1463.0;696.0;348.0;1101.0;1013.0;753.0;853.0;1170.0;1070.0;1170.0;1101.0;1001.0;1170.0;970.0;708.0;1001.0;1318.0;1201.0;765.0;853.0;808.0;1518.0;1001.0;1573.0;1418.0;1518.0;348.0;448.0;753.0;753.0 2 91.054:[C]([C][N])([C][O])[O];225.0795:[C]1([C]N2C([C][C]2O1)=O)[C]([C]N=C([C][N])[O])[O];243.0673:[C]1([C]N2C([C][C]2O1)=O)[C]([C](C(=O)[O])N=[C][O])[O];243.0893:[C]1([C][N][C]([C])O1)[C]([C](C(=O)[O])N=C([C][N])[O])[O];247.1012:[C]([C])[C]([C](C(=O)[O])N=C([C]([C]([C][O])[O])[N])[O])[O];256.0619:[C]1([C]N2C([C][C]2O1)=O)[C]([C](C(=O)[O])N=C([C])[O])[O];257.0817:[C]1([C]N2C([C][C]2O1)=O)[C]([C](C(=O)[O])N=C([C])[O])[O];259.0996:[C]([C])([C]([C](C(=N[C]([C]([C][C])[O])C(=O)[O])[O])[N])[O])[O];263.1314:[C]([C])([C]([C](C(=N[C]([C]([C][C])[O])C(=O)[O])[O])[N])[O])[O];264.1341:[C]([C])([C]([C](C(=N[C]([C]([C][C])[O])C(=O)[O])[O])[N])[O])[O];273.1154:[C]([C][N])([C]([C](C(=N[C][C]([C]1[C][N][C]O1)[O])[O])[N])[O])[O];274.1198:[C]([C][N])([C]([C](C(=N[C][C]([C]1[C][N][C]O1)[O])[O])[N])[O])[O];275.0946:[C]([C])([C]([C](C(=N[C]([C]([C]([C])[O])[O])C(=O)[O])[O])[N])[O])[O];277.1104:[C]([C])([C]([C](C(=N[C]([C]([C]([C])[O])[O])C(=O)[O])[O])[N])[O])[O];283.0844:[C]1([C]N2C([C][C]2O1)=O)[C]([C](C(=O)[O])N=C([C]([C])[N])[O])[O];289.149:[C]([C][N])([C]([C](C(=N[C][C]([C]1[C][N][C]([C])O1)[O])[O])[N])[O])[O];291.1258:[C]([C][N])([C]([C](C(=N[C]([C]([C][C][N])[O])C(=O)[O])[O])[N])[O])[O];291.1659:[C]([C][N])([C]([C](C(=N[C][C]([C]1[C][N][C]([C])O1)[O])[O])[N])[O])[O];292.1264:[C]([C][N])([C]([C](C(=N[C]([C]([C]([C])[O])[O])C(=O)[O])[O])[N])[O])[O];297.0995:[C]([C])([C]([C](C(=N[C][C]([C]1[C]N2C([C][C]2O1)=O)[O])[O])[N])[O])[O];300.1571:[C]([C][N])[C]([C](C(=N[C][C]([C]1[C]N2C([C][C]2O1)=O)[O])[O])[N])[O];305.1055:[C]([C][N])([C]([C](C(=N[C]([C]([C]([C][N])[O])[O])C(=O)[O])[O])[N])[O])[O];306.1287:[C]([C][N])([C]([C](C(=N[C]([C]([C]O[C][C])[O])C(=O)[O])[O])[N])[O])[O];307.1581:[C]([C][N])([C]([C](C(=N[C]([C]([C][C][N][C])[O])C(=O)[O])[O])[N])[O])[O];309.1361:[C]([C][N])([C]([C](C(=N[C]([C]([C]([C][N])[O])[O])C(=O)[O])[O])[N])[O])[O];310.144:[C]([C][N])([C]([C](C(=N[C]([C]([C]([C][N])[O])[O])C(=O)[O])[O])[N])[O])[O];317.1422:[C]([C][N])([C]([C](C(=N[C][C]([C]1[C]N2C([C][C]2O1)=O)[O])[O])[N])[O])[O];318.145:[C]([C][N])([C]([C](C(=N[C][C]([C]1[C]N2C([C][C]2O1)=O)[O])[O])[N])[O])[O];319.1196:[C]([C][N])([C]([C](C(=N[C]([C]([C]1[C][N][C]O1)[O])C(=O)[O])[O])[N])[O])[O];322.1386:[C]([C][N])([C]([C](C(=N[C]([C]([C]1[C][N][C]O1)[O])C(=O)[O])[O])[N])[O])[O];335.1526:[C]([C][N])([C]([C](C(=N[C]([C]([C]1[C][N][C]([C])O1)[O])C(=O)[O])[O])[N])[O])[O];336.1559:[C]([C][N])([C]([C](C(=N[C]([C]([C]1[C][N][C]([C])O1)[O])C(=O)[O])[O])[N])[O])[O];337.1541:[C]([C][N])([C]([C](C(=N[C]([C]([C]O[C][C][C]=O)[O])C(=O)[O])[O])[N])[O])[O] 362.143763664 CNP0219775 C13H22N4O8 91.054:[C3H8NO2]+H+;225.0795:[C9H11N3O4]+;243.0673:[C9H11N2O6]+;243.0893:[C9H14N3O5-H]+;247.1012:[C9H15N2O6]+;256.0619:[C10H10N2O6+H]+H+;257.0817:[C10H10N2O6+2H]+H+;259.0996:[C10H17N2O6-2H]+;263.1314:[C10H17N2O6+H]+H+;264.1341:[C10H17N2O6+2H]+H+;273.1154:[C10H18N4O5-H]+;274.1198:[C10H18N4O5]+;275.0946:[C10H17N2O7-2H]+;277.1104:[C10H17N2O7]+;283.0844:[C11H13N3O6]+;289.149:[C11H20N4O5]+H+;291.1258:[C10H19N4O6]+;291.1659:[C11H20N4O5+2H]+H+;292.1264:[C10H19N3O7-H]+;297.0995:[C12H17N3O6-2H]+;300.1571:[C12H18N4O5+H]+H+;305.1055:[C10H19N4O7-2H]+;306.1287:[C11H20N3O7]+;307.1581:[C11H20N4O6+2H]+H+;309.1361:[C10H19N4O7+H]+H+;310.144:[C10H19N4O7+2H]+H+;317.1422:[C12H20N4O6]+H+;318.145:[C12H20N4O6+H]+H+;319.1196:[C11H20N4O7-H]+;322.1386:[C11H20N4O7+H]+H+;335.1526:[C12H22N4O7]+H+;336.1559:[C12H22N4O7+H]+H+;337.1541:[C12H20N3O8+2H]+H+ UHFFFAOYSA ISKGECSIKHPJAO 608.2455426603887 91.054_9.2;225.0795_7.5;243.0673_6.8;243.0893_6.3;247.1012_10.0;256.0619_12.8;257.0817_23.8;259.0996_7.6;263.1314_174.4;264.1341_13.5;273.1154_50.7;274.1198_7.8;275.0946_39.6;277.1104_25.4;283.0844_7.0;289.149_6.3;291.1258_65.0;291.1659_12.4;292.1264_7.9;297.0995_15.1;300.1571_15.7;305.1055_15.7;306.1287_7.5;307.1581_12.1;309.1361_66.6;310.144_6.5;317.1422_253.7;318.145_34.9;319.1196_15.5;322.1386_7.1;335.1526_999.0;336.1559_174.4;337.1541_17.4 33 74 977 977_CNP0219775 0.7970985481825078 0.825346754798214 InChI=1S/C13H22N4O8/c14-2-4(18)10(20)9(13(23)24)16-12(22)8(15)11(21)5-3-17-6(19)1-7(17)25-5/h4-5,7-11,18,20-21H,1-3,14-15H2,(H,16,22)(H,23,24) 653.0;753.0;1113.0;348.0;1463.0;305.0;696.0;1101.0;1013.0;753.0;853.0;1170.0;1070.0;1170.0;1101.0;1001.0;1170.0;970.0;708.0;1001.0;1318.0;1201.0;765.0;853.0;808.0;1518.0;1001.0;1573.0;1418.0;1518.0;348.0;448.0;753.0;753.0 2 88.0756:[C]([C])[C]([C][N])[O];91.054:[C]([C][N])([C][O])[O];149.0584:[C]([C][N])([C]([C]C(=O)[O])[O])[O];225.0795:[C]1([C]N2C([C][C]2O1)=O)[C]([C](C(=N[C])[O])[N])[O];243.0893:[C]1([C][N][C]([C])O1)[C]([C](C(=N[C]C(=O)[O])[O])[N])[O];247.1012:[C]([C])[C]([C](C(=N[C]([C]([C][O])[O])C(=O)[O])[O])[N])[O];256.0619:[C]1([C]N2C([C][C]2O1)=O)[C]([C]C(=N[C]C(=O)[O])[O])[O];257.0817:[C]1([C]N2C([C][C]2O1)=O)[C]([C]C(=N[C]C(=O)[O])[O])[O];259.0996:[C]([C])([C]([C](C(=O)[O])N=C([C]([C]([C][C])[O])[N])[O])[O])[O];263.1314:[C]([C])([C]([C](C(=O)[O])N=C([C]([C]([C][C])[O])[N])[O])[O])[O];264.1341:[C]([C])([C]([C](C(=O)[O])N=C([C]([C]([C][C])[O])[N])[O])[O])[O];273.1154:[C]([C][N])([C]([C]N=C([C]([C]([C]1[C][N][C]O1)[O])[N])[O])[O])[O];274.1198:[C]([C][N])([C]([C]N=C([C]([C]([C]1[C][N][C]O1)[O])[N])[O])[O])[O];275.0946:[C]([C])([C]([C](C(=O)[O])N=C([C]([C]([C]([C])[O])[O])[N])[O])[O])[O];277.1104:[C]([C])([C]([C](C(=O)[O])N=C([C]([C]([C]([C])[O])[O])[N])[O])[O])[O];283.0844:[C]1([C]N2C([C][C]2O1)=O)[C]([C](C(=N[C]([C])C(=O)[O])[O])[N])[O];289.149:[C]([C][N])([C]([C]N=C([C]([C]([C]1[C][N][C]([C])O1)[O])[N])[O])[O])[O];291.1258:[C]([C][N])([C]([C](C(=O)[O])N=C([C]([C]([C][C][N])[O])[N])[O])[O])[O];291.1659:[C]([C][N])([C]([C]N=C([C]([C]([C]1[C][N][C]([C])O1)[O])[N])[O])[O])[O];292.1264:[C]([C][N])([C]([C](C(=O)[O])N=C([C]([C]([C]([C])[O])[O])[N])[O])[O])[O];297.0995:[C]([C])([C]([C]N=C([C]([C]([C]1[C]N2C([C][C]2O1)=O)[O])[N])[O])[O])[O];300.1571:[C]([C][N])[C]([C]N=C([C]([C]([C]1[C]N2C([C][C]2O1)=O)[O])[N])[O])[O];305.1055:[C]([C][N])([C]([C](C(=O)[O])N=C([C]([C]([C]([C][N])[O])[O])[N])[O])[O])[O];306.1287:[C]([C][N])([C]([C](C(=O)[O])N=C([C]([C]([C]O[C][C])[O])[N])[O])[O])[O];307.1581:[C]([C][N])([C]([C](C(=O)[O])N=C([C]([C]([C][C][N][C])[O])[N])[O])[O])[O];309.1361:[C]([C][N])([C]([C](C(=O)[O])N=C([C]([C]([C]([C][N])[O])[O])[N])[O])[O])[O];310.144:[C]([C][N])([C]([C](C(=O)[O])N=C([C]([C]([C]([C][N])[O])[O])[N])[O])[O])[O];317.1422:[C]([C][N])([C]([C]N=C([C]([C]([C]1[C]N2C([C][C]2O1)=O)[O])[N])[O])[O])[O];318.145:[C]([C][N])([C]([C]N=C([C]([C]([C]1[C]N2C([C][C]2O1)=O)[O])[N])[O])[O])[O];319.1196:[C]([C][N])([C]([C](C(=O)[O])N=C([C]([C]([C]1[C][N][C]O1)[O])[N])[O])[O])[O];322.1386:[C]([C][N])([C]([C](C(=O)[O])N=C([C]([C]([C]1[C][N][C]O1)[O])[N])[O])[O])[O];335.1526:[C]([C][N])([C]([C](C(=O)[O])N=C([C]([C]([C]1[C][N][C]([C])O1)[O])[N])[O])[O])[O];336.1559:[C]([C][N])([C]([C](C(=O)[O])N=C([C]([C]([C]1[C][N][C]([C])O1)[O])[N])[O])[O])[O];337.1541:[C]([C][N])([C]([C](C(=O)[O])N=C([C]([C]([C]O[C][C][C]=O)[O])[N])[O])[O])[O] 362.143763664 CNP0162959 C13H22N4O8 88.0756:[C4H8NO+H]+H+;91.054:[C3H8NO2]+H+;149.0584:[C5H10NO4]+H+;225.0795:[C9H11N3O4]+;243.0893:[C9H14N3O5-H]+;247.1012:[C9H15N2O6]+;256.0619:[C10H10N2O6+H]+H+;257.0817:[C10H10N2O6+2H]+H+;259.0996:[C10H17N2O6-2H]+;263.1314:[C10H17N2O6+H]+H+;264.1341:[C10H17N2O6+2H]+H+;273.1154:[C10H18N4O5-H]+;274.1198:[C10H18N4O5]+;275.0946:[C10H17N2O7-2H]+;277.1104:[C10H17N2O7]+;283.0844:[C11H13N3O6]+;289.149:[C11H20N4O5]+H+;291.1258:[C10H19N4O6]+;291.1659:[C11H20N4O5+2H]+H+;292.1264:[C10H19N3O7-H]+;297.0995:[C12H17N3O6-2H]+;300.1571:[C12H18N4O5+H]+H+;305.1055:[C10H19N4O7-2H]+;306.1287:[C11H20N3O7]+;307.1581:[C11H20N4O6+2H]+H+;309.1361:[C10H19N4O7+H]+H+;310.144:[C10H19N4O7+2H]+H+;317.1422:[C12H20N4O6]+H+;318.145:[C12H20N4O6+H]+H+;319.1196:[C11H20N4O7-H]+;322.1386:[C11H20N4O7+H]+H+;335.1526:[C12H22N4O7]+H+;336.1559:[C12H22N4O7+H]+H+;337.1541:[C12H20N3O8+2H]+H+ UHFFFAOYSA XBWUFTNBJKUSQL 605.6958390930714 88.0756_15.1;91.054_9.2;149.0584_7.8;225.0795_7.5;243.0893_6.3;247.1012_10.0;256.0619_12.8;257.0817_23.8;259.0996_7.6;263.1314_174.4;264.1341_13.5;273.1154_50.7;274.1198_7.8;275.0946_39.6;277.1104_25.4;283.0844_7.0;289.149_6.3;291.1258_65.0;291.1659_12.4;292.1264_7.9;297.0995_15.1;300.1571_15.7;305.1055_15.7;306.1287_7.5;307.1581_12.1;309.1361_66.6;310.144_6.5;317.1422_253.7;318.145_34.9;319.1196_15.5;322.1386_7.1;335.1526_999.0;336.1559_174.4;337.1541_17.4 34 74 977 977_CNP0162959 0.7948235185018474 0.8236133072622546 InChI=1S/C19H22O7/c1-7(2)16(21)25-13-11-8(3)17(22)26-14(11)15(20)19(5)10-6-23-18(24-10)9(4)12(13)19/h10-15,18,20H,1,3-4,6H2,2,5H3 460.0;708.0;808.0;1156.0;1244.0;696.0;1056.0;820.0;920.0;1280.0;1056.0;920.0;1068.0;820.0;360.0;708.0;1492.0;696.0;708.0;360.0;460.0;1144.0;808.0;1492.0;708.0;808.0;808.0;708.0;1056.0;1256.0 2 87.0442:C(=[C])([C])C(=O)[O];149.0584:C1(=[C])[C]C([C])([C]2[C]O[C]1O2)[C];221.0482:C1(=[C])[C]2[C]([C][C]([C])[C]([C]2OC1=O)[O])O[C]=O;225.0795:C(=[C])([C])C(=O)O[C][C]1C(=[C])C(=O)O[C]1[C][O];247.1012:C(=[C])([C])C(=O)O[C]1[C]2C(=[C])C(=O)O[C]2[C][C]([C])[C]1;259.0996:C1(=[C])[C]2[C][C]3C(=[C])[C]4O[C][C](C3([C])[C][C]2OC1=O)O4;263.1314:C1(=[C])[C]2[C][C]3C(=[C])[C]4O[C][C](C3([C])[C][C]2OC1=O)O4;264.1341:C(=[C])([C]1[C][C]2C(=[C])[C]3O[C][C](C2([C])[C]([C]1)[O])O3)[C]=O;273.1154:C(=[C])([C])C(=O)O[C]1[C]2C(=[C])C(=O)O[C]2[C][C]([C])[C]1[C]=[C];274.073:C1(=[C])[C]2[C]([C]3C(=[C])[C]4O[C][C](C3([C])[C][C]2OC1=O)O4)[O];274.1198:C(=[C])([C])C(=O)O[C]1[C][C][C]C2([C])[C]3[C]O[C](C(=[C])[C]12)O3;275.0946:C1(=[C])[C]2[C]([C]3C(=[C])[C]4O[C][C](C3([C])[C][C]2OC1=O)O4)[O];277.1104:C1(=[C])[C]2[C][C]3C(=[C])[C]4O[C][C](C3([C])[C]([C]2OC1=O)[O])O4;279.0909:C1(=[C])[C]2[C]([C]3C(=[C])[C]4O[C][C]([C]3[C]([C]2OC1=O)[O])O4)[O];281.1418:C(=[C])([C])C(=O)O[C]([C])[C]1C(=[C])[C](O[C])O[C]C1([C])[C][O];291.1258:C(=[C])([C])C(=O)O[C]1[C]2C(=[C])C(=O)O[C]2[C]([C]([C])[C]1[C]=[C])[O];292.1264:C(=[C])([C])C(=O)O[C]1[C][C][C](C2([C])[C]3[C]O[C](C(=[C])[C]12)O3)[O];293.1068:C1(=[C])[C]2[C]([C]3C(=[C])[C]4O[C][C](C3([C])[C]([C]2OC1=O)[O])O4)[O];295.1188:C1(=[C])[C]2[C]([C]3C(=[C])[C]4O[C][C](C3([C])[C]([C]2OC1=O)[O])O4)[O];297.0995:C1(=[C])[C]2[C]([C][C]([C](C2([C])[C]3[C]O[C]1O3)[O])O[C]=O)O[C]=O;305.1055:C1(=[C])[C]2[C]([C]3C(=[C])[C]4O[C][C](C3([C])[C][C]2OC1=O)O4)O[C]=O;307.1581:C(=[C])([C])C(=O)O[C]([C][C]=[C])[C]1C(=[C])[C](O[C])O[C]C1([C])[C][O];309.1361:C(=[C])([C])C(=O)O[C]1[C][C]([C](C2([C])[C]3[C]O[C](C(=[C])[C]12)O3)[O])[O];310.144:C(=[C])([C])C(=O)O[C]1[C][C]([C](C2([C])[C]3[C]O[C](C(=[C])[C]12)O3)[O])[O];317.1422:C(=[C])([C])C(=O)O[C]1[C]([C]=[C])[C][C](C2([C])[C]3[C]O[C](C(=[C])[C]12)O3)[O];318.145:C(=[C])([C])C(=O)O[C]1[C]([C]=[C])[C][C](C2([C])[C]3[C]O[C](C(=[C])[C]12)O3)[O];319.1196:[C](=[C])C(=O)O[C]1[C]([C]=[C])[C]([C](C2([C])[C]3[C]O[C](C(=[C])[C]12)O3)[O])[O];322.1386:[C](=[C])C(=O)O[C]1[C]([C]=[C])[C]([C](C2([C])[C]3[C]O[C](C(=[C])[C]12)O3)[O])[O];335.1526:C(=[C])([C])C(=O)O[C]1[C]([C]=[C])[C]([C](C2([C])[C]3[C]O[C](C(=[C])[C]12)O3)[O])[O];336.1559:C(=[C])([C])C(=O)O[C]1[C]([C]=[C])[C]([C](C2([C])[C]3[C]O[C](C(=[C])[C]12)O3)[O])[O] 362.136553044 CNP0186583 C19H22O7 87.0442:[C4H5O2+H]+H+;149.0584:[C9H10O2-H]+;221.0482:[C11H11O5-2H]+;225.0795:[C11H12O5]+H+;247.1012:[C14H14O4]+H+;259.0996:[C15H16O4-H]+;263.1314:[C15H16O4+2H]+H+;264.1341:[C15H17O4+2H]+H+;273.1154:[C16H16O4]+H+;274.073:[C15H16O5-2H]+;274.1198:[C16H18O4]+;275.0946:[C15H16O5-H]+;277.1104:[C15H17O5]+;279.0909:[C14H14O6]+H+;281.1418:[C15H19O5+H]+H+;291.1258:[C16H18O5]+H+;292.1264:[C16H20O5]+;293.1068:[C15H17O6]+;295.1188:[C15H17O6+H]+H+;297.0995:[C14H15O7+H]+H+;305.1055:[C16H15O6+H]+H+;307.1581:[C17H21O5+H]+H+;309.1361:[C16H20O6]+H+;310.144:[C16H20O6+H]+H+;317.1422:[C18H22O5-H]+;318.145:[C18H22O5]+;319.1196:[C17H19O6]+;322.1386:[C17H19O6+2H]+H+;335.1526:[C18H22O6]+H+;336.1559:[C18H22O6+H]+H+ UHFFFAOYSA VLSXPNVLJFPZEF 604.4237168563111 87.0442_7.0;149.0584_7.8;221.0482_13.8;225.0795_7.5;247.1012_10.0;259.0996_7.6;263.1314_174.4;264.1341_13.5;273.1154_50.7;274.073_25.4;274.1198_7.8;275.0946_39.6;277.1104_25.4;279.0909_10.6;281.1418_117.3;291.1258_65.0;292.1264_7.9;293.1068_34.9;295.1188_17.4;297.0995_15.1;305.1055_15.7;307.1581_12.1;309.1361_66.6;310.144_6.5;317.1422_253.7;318.145_34.9;319.1196_15.5;322.1386_7.1;335.1526_999.0;336.1559_174.4 30 74 977 977_CNP0186583 0.8490602201951986 0.8223407349722358 InChI=1S/C19H22O7/c1-9(2)15(21)23-12-8-18(5)11(20)6-7-17(4)13(25-17)14-19(12,26-18)10(3)16(22)24-14/h12-14H,1,3,6-8H2,2,4-5H3 460.0;696.0;796.0;1504.0;1256.0;1156.0;1044.0;1144.0;1256.0;1280.0;1180.0;1280.0;1616.0;1628.0;1256.0;360.0;696.0;1404.0;1504.0;1604.0;808.0;708.0;360.0;460.0;1144.0;796.0;1492.0;708.0;808.0;808.0;708.0;796.0;796.0 2 87.0442:C(=[C])([C])C(=O)[O];149.0584:C(=[C])([C])C(=O)O[C]([C])[C][C]=[C];221.0482:C1(=[C])C(=O)O[C]C12[C]([C]C([C])(C([C])=O)O2)[O];225.0795:C1(=[C])C(=O)O[C]C12[C]([C]C([C])(C([C])=O)O2)[O];238.0512:C1(=[C])C(=O)O[C]C12[C]([C]C([C])([C]=O)O2)O[C]=O;239.0628:C1(=[C])C(=O)O[C]C12[C]([C]C([C])([C]=O)O2)O[C]=O;247.1012:[C]([C])C1([C])[C]([C]2C3(C(=[C])C(=O)O2)[C][C][C]([C])O3)O1;259.0996:[C]1[C]C(C2([C])[C][C]C(C(=[C])[C]=O)([C][C]3C1([C])O3)O2)=O;263.1314:[C]1[C]C(C2([C])[C][C]C(C(=[C])[C]=O)([C][C]3C1([C])O3)O2)=O;264.1341:[C]1[C]C(C2([C])[C][C]C(C(=[C])[C]=O)([C][C]3C1([C])O3)O2)=O;274.073:C(=[C])([C])C(=O)O[C]1[C]C([C])(C([C])=O)OC1(C(=[C])[C]=O)[C];274.1198:[C]1[C]C(C2([C])[C][C]([C]([C][C][C]1[C])O2)OC(C(=[C])[C])=O)=O;275.0946:[C]1[C]C(C2([C])[C][C]([C]([C][C]3C1([C])O3)O2)OC([C]=[C])=O)=O;277.1104:[C]1[C]C(C2([C])[C][C]C3(C(=[C])C(=O)O[C]3[C]4C1([C])O4)O2)=O;279.0909:C(=[C])([C])C(=O)O[C]1[C]C([C])([C]=O)OC21C(=[C])C(=O)O[C]2;281.1418:[C]([C])C1([C])[C]([C]([C]2[C]([C][C]([C])O2)OC(C(=[C])[C])=O)[O])O1;282.1473:[C]([C])C1([C])[C]([C]([C]2[C]([C][C]([C])O2)OC(C(=[C])[C])=O)[O])O1;283.1224:C(=[C])([C])C(=O)O[C]1[C]C([C])([C]=O)O[C]1[C]([C]2[C]([C])O2)[O];291.1258:[C]1[C]C(C2([C])[C][C]([C]([C][C]3C1([C])O3)O2)OC(C(=[C])[C])=O)=O;292.1264:[C]1[C]C(C2([C])[C][C]([C]([C][C]3C1([C])O3)O2)OC(C(=[C])[C])=O)=O;293.1068:[C]1[C]C(C2([C])[C][C](C3(C(=[C])C(=O)O[C]3[C]4C1([C])O4)O2)[O])=O;295.1188:[C]1[C]C(C2([C])[C][C](C3(C(=[C])C(=O)O[C]3[C]4C1([C])O4)O2)[O])=O;297.0995:[C]1[C]C(C2([C])[C][C]([C]([C]([C]3C1([C])O3)O[C]=O)O2)O[C]=O)=O;305.1055:[C][C]C(C1([C])[C][C](C2(C(=[C])C(=O)O[C]2)O1)OC(C(=[C])[C])=O)=O;307.1581:[C]([C]C(C([C])([C])O[C]([C]=[C])[C]OC(C(=[C])[C])=O)=O)C1([C])[C]O1;309.1361:[C]1[C]C(C2([C])[C][C]([C]([C]([C]3C1([C])O3)[O])O2)OC(C(=[C])[C])=O)=O;310.144:[C]1[C]C(C2([C])[C][C]([C]([C]([C]3C1([C])O3)[O])O2)OC(C(=[C])[C])=O)=O;317.1422:[C]1[C]C(C2([C])[C][C](C([C]=[C])([C][C]3C1([C])O3)O2)OC(C(=[C])[C])=O)=O;318.145:[C]1[C]C(C2([C])[C][C](C([C]=[C])([C][C]3C1([C])O3)O2)OC(C(=[C])[C])=O)=O;319.1196:C(=[C])([C])C(=O)O[C]1[C][C]([C])OC21C(=[C])C(=O)O[C]2[C]3C([C])([C])O3;322.1386:C(=[C])([C])C(=O)O[C]1[C][C]([C])OC21C(=[C])C(=O)O[C]2[C]3C([C])([C])O3;335.1526:[C]([C])C1([C])[C]([C]2C3(C(=[C])C(=O)O2)[C]([C][C]([C])O3)OC(C(=[C])[C])=O)O1;336.1559:[C]([C])C1([C])[C]([C]2C3(C(=[C])C(=O)O2)[C]([C][C]([C])O3)OC(C(=[C])[C])=O)O1 362.136553044 CNP0241021 C19H22O7 87.0442:[C4H5O2+H]+H+;149.0584:[C9H10O2-H]+;221.0482:[C11H11O5-2H]+;225.0795:[C11H11O5+H]+H+;238.0512:[C11H9O6]+H+;239.0628:[C11H9O6+H]+H+;247.1012:[C14H17O4-2H]+;259.0996:[C15H17O4-2H]+;263.1314:[C15H17O4+H]+H+;264.1341:[C15H17O4+2H]+H+;274.073:[C15H16O5-2H]+;274.1198:[C16H20O4-2H]+;275.0946:[C15H17O5-2H]+;277.1104:[C15H17O5]+;279.0909:[C14H14O6]+H+;281.1418:[C15H20O5]+H+;282.1473:[C15H20O5+H]+H+;283.1224:[C14H16O6+2H]+H+;291.1258:[C16H20O5-H]+;292.1264:[C16H20O5]+;293.1068:[C15H17O6]+;295.1188:[C15H17O6+H]+H+;297.0995:[C14H15O7+H]+H+;305.1055:[C16H18O6-H]+;307.1581:[C17H21O5+H]+H+;309.1361:[C16H20O6]+H+;310.144:[C16H20O6+H]+H+;317.1422:[C18H22O5-H]+;318.145:[C18H22O5]+;319.1196:[C17H20O6-H]+;322.1386:[C17H20O6+H]+H+;335.1526:[C18H22O6]+H+;336.1559:[C18H22O6+H]+H+ UHFFFAOYSA PZUBISRIRJAKON 603.4898163635444 87.0442_7.0;149.0584_7.8;221.0482_13.8;225.0795_7.5;238.0512_25.4;239.0628_7.1;247.1012_10.0;259.0996_7.6;263.1314_174.4;264.1341_13.5;274.073_25.4;274.1198_7.8;275.0946_39.6;277.1104_25.4;279.0909_10.6;281.1418_117.3;282.1473_17.4;283.1224_6.5;291.1258_65.0;292.1264_7.9;293.1068_34.9;295.1188_17.4;297.0995_15.1;305.1055_15.7;307.1581_12.1;309.1361_66.6;310.144_6.5;317.1422_253.7;318.145_34.9;319.1196_15.5;322.1386_7.1;335.1526_999.0;336.1559_174.4 33 74 977 977_CNP0241021 0.8498311520715787 0.8217130885986531 InChI=1S/C17H22N4O3S/c18-16(23)10-5-7-11(8-6-10)19-14(22)4-2-1-3-13-15-12(9-25-13)20-17(24)21-15/h5-8,12-13,15H,1-4,9H2,(H2,18,23)(H,19,22)(H2,20,21,24) 1018.0;1637.0;853.0;2167.0;2021.0;925.0;853.0;1115.0;865.0;2044.0;1944.0;1537.0;1537.0;1463.0;1224.0;1058.0;1158.0;1539.0;1158.0;968.0;1058.0;1584.0;796.0;1324.0;2034.0;2342.0;1353.0;1115.0;1553.0;1613.0;1224.0;1125.0;980.0;1080.0;1180.0;1462.0;968.0;710.0;1466.0;2034.0;2342.0;949.0;1661.0;1661.0;1584.0;2067.0 2 87.0442:[C]([C])N=C([N])[O];88.0756:[C]([C])[C]C([N])=O;113.0748:[C]([C][C][C])[C]C([N])=O;149.0584:[c]1[c]c([c][c]c1[N][C]=O)[C]=O;225.0795:[C]([C][C][C]1[C][C]([C]S1)N=[C][O])[C]C([N])=O;227.1099:[C]([C][C][C]1[C]2[C]([C]S1)N=[C][N]2)[C]C([N])=O;238.0512:[C]([C][C][C]([C]1[C]N=C([N]1)[O])[S])[C]C([N][c])=O;239.0628:[C]([C][C][C]([C]1[C]N=C([N]1)[O])[S])[C]C([N][c])=O;245.1204:[C]([C][C][C][C])[C]C([N]c([c])[c][c]c([c])C([N])=O)=O;246.1242:[C]([C][C][C][C])[C]C([N]c([c])[c][c]c([c])C([N])=O)=O;247.1012:[C]([C][C][C][S])[C][C][N]c1[c][c]c([c][c]1)C([N])=O;255.1055:[C]([C][C][C]1[C]2[C]([C]S1)N=C([N]2)[O])[C]C([N][c])=O;259.0996:[C]([C][C][C]1[C][C][C]S1)[C]C([N]c2[c][c][c][c][c]2)=O;263.1314:[C]([C][C][C]1[C][C][C]S1)[C]C([N]c2[c][c][c][c][c]2)=O;264.1341:[C]([C][C][C]S[C])[C][C][N]c1[c][c]c([c][c]1)C([N])=O;273.1154:[C]([C][C][C]1[C]([C][C]S1)[N])[C]C([N]c2[c][c][c][c][c]2)=O;273.1525:[C]([C][C][C][C]1[C]N=C([N]1)[O])[C]C([N]c2[c][c][c][c][c]2)=O;274.1198:[C]([C][C][C]1[C]([C][C]S1)[N])[C]C([N]c2[c][c][c][c][c]2)=O;275.0946:[C]([C][C][C]1[C]2[C]([C]S1)N=[C][N]2)[C]C([N]c([c])[c][c])=O;277.1104:[C]([C][C][C]S[C])[C]C([N]c1[c][c]c([c][c]1)C([N])=O)=O;279.0909:[C]([C][C][C]1[C]2[C]([C]S1)N=C([N]2)[O])[C]C([N]c([c])[c])=O;281.1418:[C]([C][C][C]1[C][C]([C]S1)N=[C][O])[C]C([N]c([c])[c][c])=O;282.1473:[C]([C][C][C]1[C]([C][C]S1)[N][C][O])[C]C([N]c([c])[c][c])=O;289.149:[C]([C][C][C]1[C][C][C]S1)[C][C][N]c2[c][c]c([c][c]2)C([N])=O;291.1258:[C]([C][C][C]1[C][C][C]S1)[C]C([N]c2[c][c]c([c][c]2)[C]=O)=O;291.1659:[C]([C][C][C]1[C][C][C]S1)[C][C][N]c2[c][c]c([c][c]2)C([N])=O;292.1264:[C]([C][C][C]([C])S[C])[C]C([N]c([c])[c][c]c([c])C([N])=O)=O;293.1068:[C]([C][C][C]1[C]2[C]([C]S1)N=C([N]2)[O])[C]C([N]c([c])[c][c])=O;297.0995:[C]([C][C][C][C]1[C]N=C([N]1)[O])[C]C([N]c2[c][c]c([c][c]2)[C]=O)=O;299.1525:[C]([C][C][C][C]1[C]N=[C][N]1)[C]C([N]c2[c][c]c([c][c]2)C([N])=O)=O;300.1571:[C]([C][C][C][C]1[C]N=[C][N]1)[C]C([N]c2[c][c]c([c][c]2)C([N])=O)=O;301.1727:[C]([C][C][C][C]1[C]N=[C][N]1)[C]C([N]c2[c][c]c([c][c]2)C([N])=O)=O;302.1792:[C]([C][C][C][C]([C]([C])[N])[N])[C]C([N]c1[c][c]c([c][c]1)C([N])=O)=O;305.1055:[C]([C][C][C]([C]1[C]N=C([N]1)[O])[S])[C]C([N]c2[c][c][c][c][c]2)=O;306.1287:[C]([C][C][C]1[C][C][C]S1)[C]C([N]c2[c][c]c([c][c]2)C([N])=O)=O;307.1581:[C]([C][C][C]1[C]([C][C]S1)[N][C][O])[C]C([N]c2[c][c][c][c][c]2)=O;309.1361:[C]([C][C][C]1[C]([C][C]S1)[N])[C]C([N]c([c])[c][c][c]C([N])=O)=O;310.144:[C]([C][C][C]1[C]([C]([C]S1)[N])[N])[C]C([N][c][c][c][c]C([N])=O)=O;313.1323:[C]([C][C][C][C]1[C]([C])N=C([N]1)[O])[C]C([N]c2[c][c]c([c][c]2)[C]=O)=O;317.1422:[C]([C][C][C]1[C]([C]([C]S1)[N])[N])[C][C][N]c2[c][c]c([c][c]2)C([N])=O;318.145:[C]([C][C][C]1[C]([C]([C]S1)[N])[N])[C][C][N]c2[c][c]c([c][c]2)C([N])=O;319.1196:[C]([C][C][C]1[C]2[C]([C]S1)N=[C][N]2)[C]C([N][c][c][c][c]C([N])=O)=O;322.1386:[C]([C][C][C]1[C]2[C]([C]S1)N=C([N]2)[O])[C][C][N][c][c][c][c]C([N])=O;335.1526:[C]([C][C][C]1[C]([C]([C]S1)[N])[N])[C]C([N]c2[c][c]c([c][c]2)C([N])=O)=O;336.1559:[C]([C][C][C]1[C]2[C]([C]S1)N=C([N]2)[O])[C][C][N]c([c])[c][c][c]C([N])=O;337.1541:[C]([C][C][C]([C][N][C][O])S[C])[C]C([N]c([c])[c][c]c([c])C([N])=O)=O 362.1412615640001 CNP0398129 C17H22N4O3S 87.0442:[C3H5N2O+H]+H+;88.0756:[C4H7NO+2H]+H+;113.0748:[C6H10NO]+H+;149.0584:[C8H4NO2+2H]+H+;225.0795:[C10H15N2O2S-2H]+;227.1099:[C10H14N3OS+2H]+H+;238.0512:[C10H14N3O2S-2H]+;239.0628:[C10H14N3O2S-H]+;245.1204:[C14H17N2O2]+;246.1242:[C14H17N2O2]+H+;247.1012:[C13H16N2OS-H]+;255.1055:[C11H16N3O2S]+H+;259.0996:[C15H18NOS-H]+;263.1314:[C15H18NOS+2H]+H+;264.1341:[C14H18N2OS+H]+H+;273.1154:[C15H19N2OS-2H]+;273.1525:[C15H18N3O2]+H+;274.1198:[C15H19N2OS-H]+;275.0946:[C14H17N3OS]+;277.1104:[C14H18N2O2S-H]+;279.0909:[C13H18N3O2S-H]+;281.1418:[C14H18N2O2S+2H]+H+;282.1473:[C14H19N2O2S+2H]+H+;289.149:[C16H20N2OS]+H+;291.1258:[C16H18NO2S+2H]+H+;291.1659:[C16H20N2OS+2H]+H+;292.1264:[C15H19N2O2S]+H+;293.1068:[C14H19N3O2S]+;297.0995:[C16H17N3O3-2H]+;299.1525:[C16H18N4O2]+H+;300.1571:[C16H18N4O2+H]+H+;301.1727:[C16H18N4O2+2H]+H+;302.1792:[C16H21N4O2]+H+;305.1055:[C15H18N3O2S]+H+;306.1287:[C16H20N2O2S+H]+H+;307.1581:[C16H20N2O2S+2H]+H+;309.1361:[C15H20N3O2S+2H]+H+;310.144:[C14H19N4O2S+2H]+H+;313.1323:[C17H20N3O3-H]+;317.1422:[C16H21N4OS]+;318.145:[C16H21N4OS]+H+;319.1196:[C15H18N4O2S]+H+;322.1386:[C15H20N4O2S+H]+H+;335.1526:[C16H21N4O2S+H]+H+;336.1559:[C16H21N4O2S+2H]+H+;337.1541:[C16H21N3O3S+H]+H+ UHFFFAOYSA PMCIYDWENIFQBM 603.0292065717316 87.0442_7.0;88.0756_15.1;113.0748_6.5;149.0584_7.8;225.0795_7.5;227.1099_17.4;238.0512_25.4;239.0628_7.1;245.1204_126.9;246.1242_17.4;247.1012_10.0;255.1055_14.0;259.0996_7.6;263.1314_174.4;264.1341_13.5;273.1154_50.7;273.1525_17.4;274.1198_7.8;275.0946_39.6;277.1104_25.4;279.0909_10.6;281.1418_117.3;282.1473_17.4;289.149_6.3;291.1258_65.0;291.1659_12.4;292.1264_7.9;293.1068_34.9;297.0995_15.1;299.1525_99.9;300.1571_15.7;301.1727_12.2;302.1792_19.0;305.1055_15.7;306.1287_7.5;307.1581_12.1;309.1361_66.6;310.144_6.5;313.1323_13.3;317.1422_253.7;318.145_34.9;319.1196_15.5;322.1386_7.1;335.1526_999.0;336.1559_174.4;337.1541_17.4 46 74 977 977_CNP0398129 0.7907242068380133 0.821391275198068 InChI=1S/C20H18N4O3/c1-27-13-6-7-16-15(10-13)12(11-22-16)8-9-21-20(26)18-23-17-5-3-2-4-14(17)19(25)24-18/h2-7,10-11,22H,8-9H2,1H3,(H,21,26)(H,23,24,25) 653.0;1115.0;753.0;2034.0;1553.0;1673.0;1070.0;1353.0;1113.0;1013.0;2077.0;610.0;710.0;1018.0;1977.0;1396.0;1013.0;1013.0;1213.0;753.0;1213.0;2167.0;1967.0;1324.0;2077.0;2141.0;1877.0;1521.0;1877.0;1224.0;1324.0;1684.0;2341.0;1321.0;1321.0;1904.0;1877.0;1977.0;2241.0;1303.0;1396.0;1013.0;1213.0 2 87.0442:C(c([n])[n])([N])=O;91.054:[c]1[c][c]c([c][c]1)[c];113.0748:[C]([C][c][c][n])[N][C]=O;225.0795:[c]1[c][c][c]c2c([C][C][N]C(c([n])[n])=O)[c]nc12;227.1099:[c]1[c]c([c]c2c([C][C][N][C][c][n])[c]nc12)O[C];238.0512:[c]1[c][c][c]c2c([C][C][N]C([c]nc=O)=O)[c]nc12;239.0628:[c]1[c][c][c]c2c([C][C][N]C([c]nc=O)=O)[c]nc12;243.0673:[C]([C]c1[c]n[c]c1[c][c]O[C])[N]C([c]nc=O)=O;243.0893:[c]1[c]c([c]c2c([C][C][N]C([c][n])=O)[c]nc12)O[C];245.1204:[c]1[c]c([c]c2c([C][C][N]C([c][n])=O)[c]nc12)O[C];246.1242:[c]1[c]c([c]c2c([C][C][N]C([c][n])=O)[c]nc12)O[C];247.1012:[C]([C]c1[c]n[c]c1[c][c]O[C])[N]C([c]nc=O)=O;255.1055:[c]1[c]c([c]c2c([C][C][N]C([c]n[c])=O)[c]nc12)O[C];256.0619:[c]1[c]c([c]c2c([C][C][N]C([c]nc=O)=O)[c]nc12)[O];257.0817:[c]1[c]c([c]c2c([C][C][N]C([c]nc=O)=O)[c]nc12)[O];259.0996:[c]1[c]c([c]c2c([C][C][N]C([c]nc=O)=O)[c]nc12)[O];273.1154:[c]1[c]c([c]c2c([C][C][N]C([c]nc=O)=O)[c]nc12)O[C];274.1198:[c]1[c]c([c]c2c([C][C][N]C(c([n])nc=O)=O)[c]nc12)[O];275.0946:[c]1[c][c]c2c([c]1)nc(C([N][C][C]c3[c]nc([c])[c]3)=O)n[c]2;277.1104:[c]1[c][c]c2c([c]1)nc(C([N][C][C]c3[c]nc([c])[c]3)=O)n[c]2;279.0909:[c]1[c][c]c2c([c]1)nc(C([N][C][C]c3[c]n[c][c]3)=O)nc2=O;281.1418:[c]1[c][c][c]c([c]1)nc(C([N][C][C]c2[c]nc([c])c2[c])=O)[n];283.0844:[c]1[c]c([c]c2c([C][C][N]C([c]nc([c])=O)=O)[c]nc12)O[C];283.1224:[c]1[c]c([c]c2c([C][C][N]C(c(n[c][c])[n])=O)[c]nc12)O[C];291.1258:[c]1[c][c][c]c([c]1)n[c]C([N][C][C]c2[c]nc3[c][c][c][c]c23)=O;292.1264:[c]1[c][c][c]c([c]1)nc(C([N][C][C]c2[c]nc([c][c])c2[c])=O)[n];293.1068:[c]1[c][c]c2c([c]1)nc(C([N][C][C]c3[c]nc([c])[c]3)=O)nc2=O;295.1188:[c]1[c][c]c2c([c]1)nc(C([N][C][C]c3[c]nc([c])[c]3)=O)nc2=O;297.0995:[c]1[c]c([c]c2c([C][C][N]C(c3n[c][c]c(n3)=O)=O)[c]nc12)[O];299.1525:[c]([c])[c]nc(C([N][C][C]c1[c]nc2[c][c]c([c]c12)O[C])=O)[n];305.1055:[c]1[c][c][c]c([c]1)n[c]C([N][C][C]c2[c]nc3[c][c]c([c]c23)[O])=O;306.1287:[c]1[c][c][c]c([c]1)n[c]C([N][C][C]c2[c]nc3[c][c]c([c]c23)[O])=O;307.1581:[c]1[c][c][c]c([c]1)n[c][C][N][C][C]c2[c]nc3[c][c]c([c]c23)O[C];309.1361:[c]([c])c([c])nc(C([N][C][C]c1[c]nc2[c][c]c([c]c12)O[C])=O)[n];310.144:[c]([c])c([c])nc(C([N][C][C]c1[c]nc2[c][c]c([c]c12)O[C])=O)[n];313.1323:[c]1[c]c([c]c2c([C][C][N]C(c([n])nc([c][c])=O)=O)[c]nc12)O[C];317.1422:[c]1[c][c]c2c([c]1)nc(C([N][C][C]c3[c]nc4[c][c][c][c]c34)=O)n[c]2;318.145:[c]1[c][c][c]c([c]1)nc([C][N][C][C]c2[c]nc3[c][c]c([c]c23)O[C])[n];319.1196:[c]1[c][c][c]c([c]1)nc(C([N][C][C]c2[c]nc3[c][c]c([c]c23)[O])=O)[n];322.1386:[c]1[c][c][c]c([c]1)nc(C([N][C][C]c2[c]nc3[c][c]c([c]c23)[O])=O)[n];335.1526:[c]1[c][c][c]c([c]1)nc(C([N][C][C]c2[c]nc3[c][c]c([c]c23)O[C])=O)[n];336.1559:[c]1[c][c][c]c([c]1)nc(C([N][C][C]c2[c]nc3[c][c]c([c]c23)O[C])=O)[n];337.1541:[c]([c])[c]c([c])c(n[c]C([N][C][C]c1[c]nc2[c][c]c([c]c12)O[C])=O)=O 362.137890436 CNP0394775 C20H18N4O3 87.0442:[C2H2N3O+2H]+H+;91.054:[C7H4+2H]+H+;113.0748:[C5H7N2O+H]+H+;225.0795:[C12H10N4O-H]+;227.1099:[C13H13N3O]+;238.0512:[C13H9N3O2-H]+;239.0628:[C13H9N3O2]+;243.0673:[C12H11N3O3-2H]+;243.0893:[C13H13N3O2]+;245.1204:[C13H13N3O2+H]+H+;246.1242:[C13H14N3O2+H]+H+;247.1012:[C12H11N3O3+H]+H+;255.1055:[C14H13N3O2]+;256.0619:[C13H10N3O3]+;257.0817:[C13H10N3O3]+H+;259.0996:[C13H10N3O3+2H]+H+;273.1154:[C14H13N3O3+H]+H+;274.1198:[C13H11N4O3+2H]+H+;275.0946:[C16H13N4O-2H]+;277.1104:[C16H13N4O]+;279.0909:[C15H12N4O2-H]+;281.1418:[C16H14N4O+2H]+H+;283.0844:[C15H13N3O3]+;283.1224:[C15H14N4O2]+H+;291.1258:[C18H14N3O+2H]+H+;292.1264:[C17H15N4O]+H+;293.1068:[C16H13N4O2]+;295.1188:[C16H13N4O2+H]+H+;297.0995:[C15H11N4O3+H]+H+;299.1525:[C16H16N4O2+2H]+H+;305.1055:[C18H15N3O2]+;306.1287:[C18H15N3O2]+H+;307.1581:[C19H18N3O+2H]+H+;309.1361:[C17H16N4O2]+H+;310.144:[C17H16N4O2+H]+H+;313.1323:[C16H15N4O3+H]+H+;317.1422:[C19H14N4O+2H]+H+;318.145:[C19H18N4O]+;319.1196:[C18H15N4O2]+;322.1386:[C18H15N4O2+2H]+H+;335.1526:[C19H18N4O2]+H+;336.1559:[C19H18N4O2+H]+H+;337.1541:[C19H16N3O3+2H]+H+ UHFFFAOYSA OCLRPCMEVRHGDO 602.7930379110255 87.0442_7.0;91.054_9.2;113.0748_6.5;225.0795_7.5;227.1099_17.4;238.0512_25.4;239.0628_7.1;243.0673_6.8;243.0893_6.3;245.1204_126.9;246.1242_17.4;247.1012_10.0;255.1055_14.0;256.0619_12.8;257.0817_23.8;259.0996_7.6;273.1154_50.7;274.1198_7.8;275.0946_39.6;277.1104_25.4;279.0909_10.6;281.1418_117.3;283.0844_7.0;283.1224_6.5;291.1258_65.0;292.1264_7.9;293.1068_34.9;295.1188_17.4;297.0995_15.1;299.1525_99.9;305.1055_15.7;306.1287_7.5;307.1581_12.1;309.1361_66.6;310.144_6.5;313.1323_13.3;317.1422_253.7;318.145_34.9;319.1196_15.5;322.1386_7.1;335.1526_999.0;336.1559_174.4;337.1541_17.4 43 74 977 977_CNP0394775 0.8049719555986109 0.8166030455612912 InChI=1S/C19H22O7/c1-7(6-20)13-19-9(4-10(21)24-13)17(2)5-8-14(23-8)18(3)12(17)11(15(19)26-19)25-16(18)22/h4,7-8,11-15,20H,5-6H2,1-3H3 708.0;808.0;808.0;1404.0;1492.0;1392.0;696.0;1628.0;1256.0;1056.0;1056.0;1404.0;1392.0;1420.0;708.0;1320.0;708.0;1144.0;1392.0;1604.0;1404.0;1156.0;1144.0;1792.0;1244.0;1144.0;1404.0;1392.0;448.0;1072.0;1404.0;1404.0;808.0;708.0;796.0;796.0 2 87.0442:[C]([C])([C][O])[C][O];225.0795:[C]([C])([C][O])[C]1C2([C]=[C]C(=O)O1)[C]([C]([C])[O])O2;238.0512:[C]([C])([C][O])[C]1C2([C]=[C]C(=O)O1)[C]([C]O[C]=O)O2;239.0628:[C]([C])([C][O])[C]1C2([C]=[C]C(=O)O1)[C]([C]O[C]=O)O2;247.1012:[C]12[C]C3([C])C(=[C])[C]4[C]([C]5[C]3C([C])([C]1O2)C(=O)O5)O4;256.0619:[C]12[C]C3([C])C(=[C][C]=O)[C]4[C]([C][C]3C([C])([C]1O2)[C]=O)O4;257.0817:[C]12[C]C3([C])C4=[C]C(=O)O[C]C45[C]([C][C]3[C]([C])[C]1O2)O5;259.0488:[C]12[C][C]3C(=[C][C]=O)[C]4[C]([C]5[C]3C([C])([C]1O2)C(=O)O5)O4;259.0996:[C]12[C]C3([C])C4=[C]C(=O)O[C]C45[C]([C][C]3[C]([C])[C]1O2)O5;263.1314:[C]([C])([C][O])[C]1C23C(=[C]C(=O)O1)[C]([C])[C]([C][C]2O3)[C][C];264.1341:[C]([C])([C][O])[C]OC([C]=[C]C1([C])[C][C]2[C]([C]([C])[C]1)O2)=O;273.1154:[C]([C])[C]C12[C]C3([C])[C][C]4[C](C5([C])[C]3[C]([C]1O2)OC5=O)O4;274.073:[C]12[C]C3([C])C(=[C][C]=O)[C]4[C]([C]5[C]3C([C])([C]1O2)C(=O)O5)O4;274.1198:[C]([C])[C]C12[C]C3([C])[C][C]4[C](C5([C])[C]3[C]([C]1O2)OC5=O)O4;275.0946:[C]12[C]C3([C])C(=[C][C]=O)[C]4[C]([C]5[C]3C([C])([C]1O2)C(=O)O5)O4;277.1104:[C]([C])[C]1C23C(=[C]C(=O)O1)[C]([C])[C]4[C]([C]2O3)OC([C]4[C])=O;279.0909:[C]([C])([C][O])[C]1C23C(=[C]C(=O)O1)[C]([C])[C][C]([C]2O3)O[C]=O;281.1418:[C]([C])([C][O])[C]1C23C(=[C]C(=O)O1)[C]([C])[C]([C]([C]2O3)[O])[C][C];283.1224:[C]([C])([C][O])[C]([C]1[C]([C]2[C]C([C])([C]3[C]([C])O3)C(=O)O2)O1)[O];289.149:[C]([C])[C]C12C(=[C])C3([C])[C][C]4[C](C5([C])[C]3[C]([C]1O2)OC5=O)O4;291.1258:[C]([C])[C]1C23C(=[C]C(=O)O1)C([C])([C])[C]4[C]([C]2O3)OC([C]4[C])=O;291.1659:[C]([C])([C][O])[C]C12[C]C3([C])[C][C]4[C](C([C])([C]3[C][C]1O2)[C]=O)O4;292.1264:[C]([C])[C]1C23C(=[C]C(=O)O1)C([C])([C])[C]4[C]([C]2O3)OC([C]4[C])=O;293.1068:[C]([C][O])[C]1C23C(=[C]C(=O)O1)[C]([C])[C]4[C]([C]2O3)OC([C]4[C])=O;295.1188:[C]([C])([C][O])[C]1C2(C(=[C]C(=O)O1)[C]([C])[C][C]3[C]O3)[C]([C][O])O2;297.0995:[C]([C])([C][O])[C]([C]1[C]([C]2[C]C([C])([C]3[C]O3)C(=O)O2)O1)O[C]=O;305.1055:[C]12[C]C3([C])C4=[C]C(=O)O[C]C45[C]([C]6[C]3C([C])([C]1O2)C(=O)O6)O5;307.1581:[C]([C])([C][O])[C]C12[C]C3([C])[C][C]4[C](C5([C])[C]3[C]([C]1O2)OC5=O)O4;309.1361:[C]([C])([C][O])[C]([C]1[C]([C]2[C]([C]([C])[C])C([C])([C]3[C]O3)C(=O)O2)O1)[O];310.144:[C]([C])([C][O])[C]([C]1[C]([C]2[C]([C]([C])[C])C([C])([C]3[C]O3)C(=O)O2)O1)[O];317.1422:[C]([C])([C][O])[C]C12C(=[C])C3([C])[C][C]4[C](C5([C])[C]3[C]([C]1O2)OC5=O)O4;318.145:[C]([C])([C][O])[C]C12C(=[C])C3([C])[C][C]4[C](C5([C])[C]3[C]([C]1O2)OC5=O)O4;319.1196:[C]([C])([C][O])[C]1C23C(=[C]C(=O)O1)C([C])([C])[C]4[C]([C]2O3)OC([C]4[C])=O;322.1386:[C]([C])([C][O])[C]1C23C(=[C]C(=O)O1)C([C])([C])[C]4[C]([C]2O3)OC([C]4[C])=O;335.1526:[C]([C])([C][O])[C](C12C(=[C])C3([C])[C][C]4[C](C5([C])[C]3[C]([C]1O2)OC5=O)O4)[O];336.1559:[C]([C])([C][O])[C](C12C(=[C])C3([C])[C][C]4[C](C5([C])[C]3[C]([C]1O2)OC5=O)O4)[O] 362.136553044 CNP0224109 C19H22O7 87.0442:[C4H8O2-H]+;225.0795:[C11H12O5]+H+;238.0512:[C11H11O6-H]+;239.0628:[C11H11O6]+;247.1012:[C14H14O4]+H+;256.0619:[C15H14O4-2H]+;257.0817:[C15H15O4-2H]+;259.0488:[C14H11O5]+;259.0996:[C15H15O4]+;263.1314:[C15H18O4]+H+;264.1341:[C15H20O4]+;273.1154:[C16H18O4-H]+;274.073:[C15H14O5]+;274.1198:[C16H18O4]+;275.0946:[C15H14O5]+H+;277.1104:[C15H15O5+H]+H+;279.0909:[C14H15O6]+;281.1418:[C15H18O5+2H]+H+;283.1224:[C14H18O6]+H+;289.149:[C17H19O4+H]+H+;291.1258:[C16H17O5+H]+H+;291.1659:[C17H21O4+H]+H+;292.1264:[C16H17O5+2H]+H+;293.1068:[C15H15O6+H]+H+;295.1188:[C15H18O6]+H+;297.0995:[C14H16O7]+H+;305.1055:[C16H15O6+H]+H+;307.1581:[C17H21O5+H]+H+;309.1361:[C16H21O6]+;310.144:[C16H21O6]+H+;317.1422:[C18H22O5-H]+;318.145:[C18H22O5]+;319.1196:[C17H20O6-H]+;322.1386:[C17H20O6+H]+H+;335.1526:[C18H22O6]+H+;336.1559:[C18H22O6+H]+H+ UHFFFAOYSA HFEAHCITXGPGJQ 599.2791078558612 87.0442_7.0;225.0795_7.5;238.0512_25.4;239.0628_7.1;247.1012_10.0;256.0619_12.8;257.0817_23.8;259.0488_7.3;259.0996_7.6;263.1314_174.4;264.1341_13.5;273.1154_50.7;274.073_25.4;274.1198_7.8;275.0946_39.6;277.1104_25.4;279.0909_10.6;281.1418_117.3;283.1224_6.5;289.149_6.3;291.1258_65.0;291.1659_12.4;292.1264_7.9;293.1068_34.9;295.1188_17.4;297.0995_15.1;305.1055_15.7;307.1581_12.1;309.1361_66.6;310.144_6.5;317.1422_253.7;318.145_34.9;319.1196_15.5;322.1386_7.1;335.1526_999.0;336.1559_174.4 36 74 977 977_CNP0224109 0.8832582078624869 0.8149654766008516 InChI=1S/C19H22O7/c1-9-7-16-8-17(9,25)6-3-10(16)19-5-2-4-18(14(22)23,15(24)26-19)12(19)11(16)13(20)21/h10-12,25H,1-8H2,(H,20,21)(H,22,23) 708.0;1492.0;808.0;1604.0;1392.0;1392.0;1504.0;1604.0;1404.0;1404.0;896.0;1044.0;1604.0;1044.0;1044.0;1392.0;1604.0;1592.0;1056.0;1044.0;1156.0;1144.0;1392.0;1404.0;808.0;1056.0;1392.0;1404.0;1504.0;348.0;448.0;1056.0;1420.0 2 87.0442:[C]([C])[C]C(=O)[O];98.9752:[C](C(=O)[O])C(=O)[O];238.0512:[C]1[C][C][C]2[C]([C](C(=O)[O])[C])C1(C(=O)[O])C(=O)O2;239.0628:[C]([C])C1([C])[C]([C]C(=O)[O])C([C])(C(=O)[O])C(=O)O1;246.1242:[C]([C])[C]1[C]([C])C2([C]C(=[C])C([C])([C]2)[O])[C]([C]1)C(=O)[O];247.1012:[C]1[C][C]2C3([C]C(=[C])C1([C]3)[O])[C]([C]C2([C])[O])C(=O)[O];263.1314:[C]([C])C1([C]([C])C2([C]C(=[C])C([C])([C]2)[O])[C]([C]1)C(=O)[O])[O];264.1341:[C]([C])C1([C]([C])C2([C]C(=[C])C([C])([C]2)[O])[C]([C]1)C(=O)[O])[O];273.1525:[C]1[C][C]C23[C]4[C][C]C5([C]C4([C]C5=[C])[C][C]3[C]1C(=O)O2)[O];274.073:[C]1[C][C]2C3([C]C(=[C])C1([C]3)[O])[C]([C]4[C]C(=O)O[C]24)C(=O)[O];274.1198:[C]1[C][C]C([C]2[C][C]C3([C][C]2[C]C3=[C])[O])([C][C]1C(=O)[O])[O];275.0946:[C]1[C][C]2C3([C]C(=[C])C1([C]3)[O])[C][C]4[C](C(=O)[O])C(=O)O[C]24;277.1104:[C]1[C][C]C23[C]4[C][C][C]([C][C]4[C][C]3C1(C(=O)[O])C(=O)O2)[O];279.0909:[C]([C])C12[C]([C])[C]([C])[C]([C]2C([C])(C(=O)[O])C(=O)O1)C(=O)[O];281.1418:[C]1[C][C][C]2[C]3[C][C][C]([C][C]3[C]([C]2[C]1C(=O)[O])C(=O)[O])[O];283.0844:[C]1[C][C]2[C]([C][C]1[O])[C]([C]3[C](C(=O)[O])C(=O)O[C]23)C(=O)[O];289.149:[C]1[C][C]C2([C]3[C][C]C4([C]C3([C]C4=[C])[C][C]2[C]1C(=O)[O])[O])[O];291.1258:[C]1[C][C]C23[C]4[C][C][C]([C]C4([C])[C][C]3C1(C(=O)[O])C(=O)O2)[O];291.1659:[C]1[C][C]C2([C]3[C][C]C4([C]C3([C]C4=[C])[C][C]2[C]1C(=O)[O])[O])[O];292.1264:[C]1[C][C]C23[C]4[C][C][C]([C]C4([C])[C][C]3C1(C(=O)[O])C(=O)O2)[O];293.1068:[C]([C])C12[C]([C])C([C])([C])[C]([C]2C([C])(C(=O)[O])C(=O)O1)C(=O)[O];295.1188:[C]1[C][C]C2([C]3[C][C][C]([C][C]3[C]([C]2[C]1C(=O)[O])C(=O)[O])[O])[O];297.0995:[C]1[C][C]C23[C]4[C][C]C5([C]C4([C]C5=[C])[C][C]3C1([C]=O)C(=O)O2)[O];305.1055:[C]1[C][C]C23[C]4[C][C][C]([C][C]4[C]([C]3C1(C(=O)[O])C(=O)O2)[C]=O)[O];307.1581:[C]([C][C])[C]([C][C](C(=O)[O])C12[C]C(=[C])C([C][C][C]1)([C]2)[O])C(=O)[O];309.1361:[C]1[C][C]C2([C]3[C][C][C]([C]C3([C])[C]([C]2[C]1C(=O)[O])C(=O)[O])[O])[O];310.144:[C]1[C][C]C2([C]3[C][C][C]([C]C3([C])[C]([C]2[C]1C(=O)[O])C(=O)[O])[O])[O];317.1422:[C]1[C][C]C23[C]4[C][C]C5([C]C4([C]C5=[C])[C][C]3C1(C(=O)[O])C(=O)O2)[O];318.145:[C]1[C][C]C23[C]4[C][C]C5([C]C4([C]C5=[C])[C][C]3C1(C(=O)[O])C(=O)O2)[O];319.1196:[C]1[C][C]C23[C]4[C][C][C]([C]C4([C])[C]([C]3C1(C(=O)[O])C(=O)O2)[C]=O)[O];322.1386:[C]1[C][C]C2([C]3[C][C]C4([C]C3([C][C]4)[C]([C]2[C]1C(=O)[O])C(=O)[O])[O])[O];335.1526:[C]1[C][C]C2([C]3[C][C]C4([C]C3([C]C4=[C])[C]([C]2[C]1C(=O)[O])C(=O)[O])[O])[O];336.1559:[C]1[C][C]C2([C]3[C][C]C4([C]C3([C]C4=[C])[C]([C]2[C]1C(=O)[O])C(=O)[O])[O])[O] 362.136553044 CNP0310817 C19H22O7 87.0442:[C4H5O2+H]+H+;98.9752:[C3HO4-2H]+;238.0512:[C11H10O6]+;239.0628:[C11H11O6]+;246.1242:[C15H19O3-H]+;247.1012:[C14H17O4-2H]+;263.1314:[C15H19O4]+;264.1341:[C15H19O4]+H+;273.1525:[C17H18O3+2H]+H+;274.073:[C15H14O5]+;274.1198:[C16H20O4-2H]+;275.0946:[C15H15O5]+;277.1104:[C15H17O5]+;279.0909:[C14H15O6]+;281.1418:[C15H18O5+2H]+H+;283.0844:[C13H12O7+2H]+H+;289.149:[C17H21O4]+;291.1258:[C16H18O5]+H+;291.1659:[C17H21O4+H]+H+;292.1264:[C16H18O5+H]+H+;293.1068:[C15H17O6]+;295.1188:[C15H18O6]+H+;297.0995:[C18H18O4-H]+;305.1055:[C16H16O6]+H+;307.1581:[C17H22O5]+H+;309.1361:[C16H20O6]+H+;310.144:[C16H20O6+H]+H+;317.1422:[C18H20O5]+H+;318.145:[C18H20O5+H]+H+;319.1196:[C17H18O6]+H+;322.1386:[C17H20O6+H]+H+;335.1526:[C18H22O6]+H+;336.1559:[C18H22O6+H]+H+ UHFFFAOYSA HILUWRPVFKJTAD 598.077347868559 87.0442_7.0;98.9752_23.8;238.0512_25.4;239.0628_7.1;246.1242_17.4;247.1012_10.0;263.1314_174.4;264.1341_13.5;273.1525_17.4;274.073_25.4;274.1198_7.8;275.0946_39.6;277.1104_25.4;279.0909_10.6;281.1418_117.3;283.0844_7.0;289.149_6.3;291.1258_65.0;291.1659_12.4;292.1264_7.9;293.1068_34.9;295.1188_17.4;297.0995_15.1;305.1055_15.7;307.1581_12.1;309.1361_66.6;310.144_6.5;317.1422_253.7;318.145_34.9;319.1196_15.5;322.1386_7.1;335.1526_999.0;336.1559_174.4 33 74 977 977_CNP0310817 0.8355021243863143 0.813534344794356 InChI=1S/C17H19FN4O4/c18-11-1-3-12(4-2-11)22-15(23)14-13(19-16(22)24)5-6-21(14)17(25)20-7-9-26-10-8-20/h1-4,13-14H,5-10H2,(H,19,24) 653.0;1506.0;405.0;753.0;1814.0;1058.0;1545.0;958.0;1263.0;1729.0;1629.0;1058.0;865.0;789.0;889.0;1834.0;1784.0;2034.0;1070.0;1294.0;1170.0;1406.0;1506.0;2342.0;1337.0;1834.0;1349.0;2034.0;1224.0;1549.0;1934.0;1349.0;653.0;1224.0;2342.0;1877.0;1977.0;1192.0;1013.0;1113.0;610.0;1449.0 2 87.0442:N([C])([C])C([N])=O;88.0756:[C]1[C][N][C][C]O1;113.0748:[C]1[C][C]([C][N]1)N=[C][O];149.0584:[c]1[c][c][c][c]c1N([C]=O)[C][O];221.0482:[c]1[c]c([c][c]c1N2C([C]([C]N=C2[O])[N])=O)F;225.0795:[C]1[C]N([C][C]O1)C([N][C]([C]N=[C][O])[C]=O)=O;243.0673:[c]([c])c([c][c])N1C([C]2[C]([C][C]N2[C]=O)N=C1[O])=O;247.1012:[c]([c])c([c][c])N1C([C]2[C]([C][C]N2[C]=O)N=C1[O])=O;255.1055:[C]1[C]N([C][C]O1)C([N][C]2[C]([C])N=C([N]C2=O)[O])=O;256.0619:[c]1[c]c([c][c]c1N2C([C]3[C]([C][C]N3[C]=O)N=[C]2)=O)F;257.0817:[c]1[c][c][c][c]c1N2C([C]3[C]([C][C]N3[C]=O)N=C2[O])=O;259.0996:[c]1[c][c][c][c]c1N2C([C]3[C]([C][C]N3[C]=O)N=C2[O])=O;263.1314:[C]1[C][C][C](C([N]c([c])[c])=O)N1C(N2[C][C]O[C][C]2)=O;264.1341:[C]1[C][C]2[C](C(N([c])[C]=N2)=O)N1C(N3[C][C]O[C][C]3)=O;273.1154:[c]([c])c([c])[N]C([C]1[C][C][C]N1C(N2[C][C]O[C][C]2)=O)=O;274.073:[c]1[c]c([c][c]c1N2C([C]3[C]([C][C]N3C([N])=O)N=[C]2)=O)F;274.1198:[c]1[c][c][c][c]c1N2C([C]3[C]([C][C]N3C([N])=O)N=C2[O])=O;275.0946:[c]1[c]c([c][c]c1N2C([C]3[C]([C][C]N3C([N])=O)N=[C]2)=O)F;277.1104:[c]1[c]c([c][c]c1[N]C([C]2[C][C][C]N2C(N([C])[C])=O)=O)F;279.0909:[c]1[c]c([c][c]c1N2C([C]([C]N=C2[O])N([C])C([N])=O)=O)F;281.1418:[C]1[C][C][C](C(N([c][c])[C][O])=O)N1C(N2[C][C]O[C][C]2)=O;283.0844:[c]1[c][c][c][c]c1N2C([C]3[C]([C][C]N3C([N][C])=O)N=C2[O])=O;289.149:[c]([c])c([c][c])[N]C([C]1[C][C][C]N1C(N2[C][C]O[C][C]2)=O)=O;291.1258:[c]1[c]c([c][c]c1[N]C(=N[C]2[C][C]N([C]2)C(N([C])[C])=O)[O])F;291.1659:[c]([c])c([c][c])[N]C([C]1[C][C][C]N1C(N2[C][C]O[C][C]2)=O)=O;292.1264:[C]1[C][C]2[C](C(N([c][c])C(=N2)[O])=O)N1C(N3[C][C]O[C][C]3)=O;293.1068:[c]1[c]c([c][c]c1N2C([C]([C]N=C2[O])[N]C(N([C])[C])=O)=O)F;295.1188:[c]([c][c]F)[c][N]C([C]1[C][C][C]N1C(N2[C][C]O[C][C]2)=O)=O;297.0995:[c]1[c][c][c][c]c1N2C([C]3[C]([C][C]N3C([N][C][C])=O)N=C2[O])=O;305.1055:[c]1[c]c([c][c]c1N2C([C]3[C]([C][C]N3C([N][C])=O)N=C2[O])=O)F;306.1287:[C]1[C][C]2[C](C(N(c([c])[c])C(=N2)[O])=O)N1C(N3[C][C]O[C][C]3)=O;307.1581:[c]([c])c([c])N(C([C]1[C][C][C]N1C(N2[C][C]O[C][C]2)=O)=O)[C][O];309.1361:[c]([c][c]F)[c][N]C(=N[C]1[C][C]N([C]1)C(N2[C][C]O[C][C]2)=O)[O];310.144:[c]([c][c]F)[c][N]C(=N[C]1[C][C]N([C]1)C(N2[C][C]O[C][C]2)=O)[O];313.1323:[c]1[c][c][c][c]c1N2C([C]3[C]([C][C]N3C(N([C])[C][C])=O)N=C2[O])=O;317.1422:[c]1[c]c([c][c]c1[N][C]=N[C]2[C][C]N([C]2)C(N3[C][C]O[C][C]3)=O)F;318.145:[c]1[c]c([c][c]c1[N][C]=N[C]2[C][C]N([C]2)C(N3[C][C]O[C][C]3)=O)F;319.1196:[c]1[c]c([c][c]c1[N]C([C]2[C][C][C]N2C(N3[C][C]O[C][C]3)=O)=O)F;322.1386:[c]1[c]c([c][c]c1[N]C(=N[C][C]N([C])C(N2[C][C]O[C][C]2)=O)[O])F;335.1526:[c]1[c]c([c][c]c1[N]C(=N[C]2[C][C]N([C]2)C(N3[C][C]O[C][C]3)=O)[O])F;336.1559:[c]1[c]c([c][c]c1[N]C(=N[C]2[C][C]N([C]2)C(N3[C][C]O[C][C]3)=O)[O])F;337.1541:[c]1[c]c([c][c]c1N(C([C]([C])N([C])C(N2[C][C]O[C][C]2)=O)=O)[C][O])F 362.139033308 CNP0214695 C17H19FN4O4 87.0442:[C3H4N2O+2H]+H+;88.0756:[C4H8NO+H]+H+;113.0748:[C5H7N2O+H]+H+;149.0584:[C8H5NO2+H]+H+;221.0482:[C10H7FN3O2]+H+;225.0795:[C9H11N3O4]+;243.0673:[C12H11N3O3-2H]+;247.1012:[C12H11N3O3+H]+H+;255.1055:[C10H13N4O4+H]+H+;256.0619:[C13H9FN3O2-2H]+;257.0817:[C13H11N3O3]+;259.0996:[C13H11N3O3+H]+H+;263.1314:[C13H16N3O3]+H+;264.1341:[C12H13N4O3+2H]+H+;273.1154:[C14H17N3O3-2H]+;274.073:[C13H9FN4O2+H]+H+;274.1198:[C13H11N4O3+2H]+H+;275.0946:[C13H9FN4O2+2H]+H+;277.1104:[C14H14FN3O2+H]+H+;279.0909:[C12H9FN4O3+2H]+H+;281.1418:[C13H16N3O4+2H]+H+;283.0844:[C14H13N4O3-2H]+;289.149:[C15H18N3O3]+H+;291.1258:[C14H15FN4O2]+H+;291.1659:[C15H18N3O3+2H]+H+;292.1264:[C13H16N4O4]+;293.1068:[C13H11FN4O3+2H]+H+;295.1188:[C14H16FN3O3+H]+H+;297.0995:[C15H15N4O3-2H]+;305.1055:[C14H13FN4O3]+H+;306.1287:[C14H17N4O4]+H+;307.1581:[C15H18N3O4+2H]+H+;309.1361:[C14H17FN4O3]+H+;310.144:[C14H17FN4O3+H]+H+;313.1323:[C16H17N4O3]+;317.1422:[C16H17FN4O2]+H+;318.145:[C16H17FN4O2+H]+H+;319.1196:[C16H18FN3O3]+;322.1386:[C15H17FN4O3+H]+H+;335.1526:[C16H19FN4O3]+H+;336.1559:[C16H19FN4O3+H]+H+;337.1541:[C16H17FN3O4+2H]+H+ UHFFFAOYSA FAWIEIPNNLZHBT 597.0270855692905 87.0442_7.0;88.0756_15.1;113.0748_6.5;149.0584_7.8;221.0482_13.8;225.0795_7.5;243.0673_6.8;247.1012_10.0;255.1055_14.0;256.0619_12.8;257.0817_23.8;259.0996_7.6;263.1314_174.4;264.1341_13.5;273.1154_50.7;274.073_25.4;274.1198_7.8;275.0946_39.6;277.1104_25.4;279.0909_10.6;281.1418_117.3;283.0844_7.0;289.149_6.3;291.1258_65.0;291.1659_12.4;292.1264_7.9;293.1068_34.9;295.1188_17.4;297.0995_15.1;305.1055_15.7;306.1287_7.5;307.1581_12.1;309.1361_66.6;310.144_6.5;313.1323_13.3;317.1422_253.7;318.145_34.9;319.1196_15.5;322.1386_7.1;335.1526_999.0;336.1559_174.4;337.1541_17.4 42 74 977 977_CNP0214695 0.7846925734253893 0.8135210976033601 InChI=1S/C19H22O7/c1-6-11-10(3)15(22)19-16(11,4)18(23)12(20)8-13(24-5)17(18,26-19)9(2)7-14(21)25-19/h8-9,23H,6-7H2,1-5H3 696.0;708.0;796.0;1504.0;1404.0;1392.0;1392.0;1168.0;1268.0;1268.0;1168.0;1168.0;1068.0;1256.0;1404.0;1068.0;1068.0;1168.0;808.0;708.0;1144.0;1780.0;1592.0;1268.0;1156.0;1404.0;1256.0;708.0;1404.0;796.0;1404.0;1060.0;808.0;708.0;808.0;808.0 2 87.0442:[C]([C])[C]C(=O)[O];98.9752:[C]([C]=O)(O[C]=O)[O];225.0795:[C]([C])C1=C([C])C(C(C1([C])[C][O])(O[C]=O)[O])=O;238.0512:[C]1([C])[C]C(=O)O[C]([C]=O)O[C]1C(=[C][C]=O)O[C];239.0628:[C]([C])C1(C(=[C]C([C]1[O])=O)O[C])O[C]OC([C])=O;243.0673:[C]([C])C1=C([C])C([C]2C1([C])C3(C([C]=[C][C]3O2)=O)[O])=O;247.1012:[C]([C])C1=C([C])C([C]2C1([C])C3(C([C]=[C][C]3O2)=O)[O])=O;256.0619:[C]([C])C1=C([C])C([C]2C1([C])[C]3C([C]=C([C]3O2)O[C])=O)=O;257.0817:[C]([C])C1=C([C])C([C]2C1([C])[C]3C([C]=C([C]3O2)O[C])=O)=O;259.0488:[C]([C])C1=C([C])C(C2(C1([C])C3(C([C]=[C][C]3O2)=O)[O])[O])=O;259.0996:[C]([C])C1=C([C])C([C]2C1([C])[C]3C([C]=C([C]3O2)O[C])=O)=O;263.1314:[C]([C])C1=C([C])C(C23C1([C])[C][C]([C]([C])[C]C(=O)O2)O3)=O;264.1341:[C]([C])C(=[C][C])[C]([C])C1(C([C]=C(C1([C][C])[O])O[C])=O)[O];273.1154:[C]([C])C1=C([C])C([C]2C1([C])C3(C([C]=[C]C3([C][C])O2)=O)[O])=O;274.073:[C]([C])C1=C([C])C(C2(C1([C])[C]3C([C]=C([C]3O2)O[C])=O)[O])=O;274.1198:[C]([C])C1=C([C])C([C]2C1([C])C3(C([C]=[C]C3([C][C])O2)=O)[O])=O;275.0946:[C]([C])C1=C([C])C([C]2C1([C])C3(C([C]=C([C]3O2)O[C])=O)[O])=O;277.1104:[C]([C])C1=C([C])C([C]2C1([C])C3(C([C]=C([C]3O2)O[C])=O)[O])=O;279.0909:[C]1([C])[C]C(=O)OC23C(C([C])=[C]C3([C])C([C]=O)([C]1O2)[O])=O;281.1418:[C]([C])[C][C]([C])C1(C([C]=C(C1([C]([C])[C][C]=O)[O])O[C])=O)[O];283.0844:[C]([C])C12C(=[C]C(C2([C]([C])C([C]=O)(O[C]=O)O1)[O])=O)O[C];289.149:[C]([C])C1=C([C])C([C]2C1([C])[C]3C([C]=C(C3([C][C])O2)O[C])=O)=O;291.1258:[C]([C])C12C(=[C]C(C2(C3([C])C([C])=C([C])C([C]3O1)=O)[O])=O)O[C];291.1659:[C]([C])C(=C([C])[C]=O)[C]([C])C1(C([C]=C([C]1[C]([C])[C])O[C])=O)[O];292.1264:[C]([C])C12C(=[C]C(C2(C3([C])C([C])=C([C])C([C]3O1)=O)[O])=O)O[C];293.1068:[C]([C])C1=C([C])C(C2(C1([C])C3(C([C]=C([C]3O2)O[C])=O)[O])[O])=O;295.1188:[C]([C])C1=C([C])C(C(C1([C])[C]([C]=O)[O])(OC([C][C][C])=O)[O])=O;305.1055:[C]([C])C1=C([C])C(C23C1([C])C([C]=O)([C]([C]([C])[C]C(=O)O2)O3)[O])=O;307.1581:[C]([C])C(=C([C])[C]=O)[C]([C])C1(C([C]=C(C1([C]([C])[C])[O])O[C])=O)[O];309.1361:[C]([C])[C]C1([C])C2(C([C]=C(C32[C]([C])[C]C(=O)O[C]1O3)O[C])=O)[O];317.1422:[C]([C])C1=C([C])C([C]2C1([C])C3(C([C]=C(C3([C]([C])[C])O2)O[C])=O)[O])=O;318.145:[C]([C])C1=C([C])C([C]2C1([C])C3(C([C]=C(C3([C]([C])[C])O2)O[C])=O)[O])=O;319.1196:[C]([C])C1=C([C])C(C2(C1([C])C3(C([C]=C(C3([C][C])O2)O[C])=O)[O])[O])=O;322.1386:[C]([C])C1=C([C])C(C2(C1([C])C3(C([C]=C(C3([C][C])O2)O[C])=O)[O])[O])=O;335.1526:[C]([C])C1=C([C])C(C23C1([C])[C](C([C]([C])[C]C(=O)O2)(C(=[C])O[C])O3)[O])=O;336.1559:[C]([C])C1=C([C])C(C23C1([C])[C](C([C]([C])[C]C(=O)O2)(C(=[C])O[C])O3)[O])=O 362.136553044 CNP0086662 C19H22O7 87.0442:[C4H6O2]+H+;98.9752:[C3O4-H]+;225.0795:[C11H12O5]+H+;238.0512:[C11H10O6]+;239.0628:[C11H11O6]+;243.0673:[C14H12O4-H]+;247.1012:[C14H12O4+2H]+H+;256.0619:[C15H14O4-2H]+;257.0817:[C15H14O4-H]+;259.0488:[C14H12O5-H]+;259.0996:[C15H14O4]+H+;263.1314:[C15H16O4+2H]+H+;264.1341:[C15H20O4]+;273.1154:[C16H16O4]+H+;274.073:[C15H14O5]+;274.1198:[C16H16O4+H]+H+;275.0946:[C15H16O5-H]+;277.1104:[C15H16O5]+H+;279.0909:[C14H13O6+H]+H+;281.1418:[C15H19O5+H]+H+;283.0844:[C13H12O7+2H]+H+;289.149:[C17H18O4+2H]+H+;291.1258:[C16H17O5+H]+H+;291.1659:[C17H22O4]+H+;292.1264:[C16H17O5+2H]+H+;293.1068:[C15H16O6]+H+;295.1188:[C15H18O6]+H+;305.1055:[C16H18O6-H]+;307.1581:[C17H22O5]+H+;309.1361:[C16H19O6+H]+H+;317.1422:[C18H22O5-H]+;318.145:[C18H22O5]+;319.1196:[C17H20O6-H]+;322.1386:[C17H20O6+H]+H+;335.1526:[C18H22O6]+H+;336.1559:[C18H22O6+H]+H+ UHFFFAOYSA AIPACYGJDNICHW 597.0173638754458 87.0442_7.0;98.9752_23.8;225.0795_7.5;238.0512_25.4;239.0628_7.1;243.0673_6.8;247.1012_10.0;256.0619_12.8;257.0817_23.8;259.0488_7.3;259.0996_7.6;263.1314_174.4;264.1341_13.5;273.1154_50.7;274.073_25.4;274.1198_7.8;275.0946_39.6;277.1104_25.4;279.0909_10.6;281.1418_117.3;283.0844_7.0;289.149_6.3;291.1258_65.0;291.1659_12.4;292.1264_7.9;293.1068_34.9;295.1188_17.4;305.1055_15.7;307.1581_12.1;309.1361_66.6;317.1422_253.7;318.145_34.9;319.1196_15.5;322.1386_7.1;335.1526_999.0;336.1559_174.4 36 74 977 977_CNP0086662 0.8468431312497301 0.8124794945560947 InChI=1S/C19H22O7/c1-9(2)19(23)18(4)15-12(24-16(18)22)5-10(8-20)11-6-14(21)17(3,25-11)7-13(15)26-19/h5-6,12-13,15,20,23H,1,7-8H2,2-4H3 696.0;708.0;796.0;1056.0;1492.0;1044.0;1256.0;1156.0;1268.0;1168.0;1256.0;1068.0;1404.0;1504.0;1868.0;1068.0;1768.0;808.0;708.0;1156.0;1592.0;1508.0;1156.0;1256.0;1404.0;1392.0;708.0;1144.0;796.0;1404.0;1404.0;1604.0;1404.0;808.0;708.0;896.0;960.0 2 87.0442:C(=[C])([C])[C]([O])[O];149.0584:C(=[C])([C])C1=[C]C(C([C])([C])O1)=O;221.0482:C(=[C][C]([C])O[C]=O)([C][O])C1=[C]C([C]([C])O1)=O;225.0795:[C](=[C][C]1[C]2[C]([C])O[C](C2([C])C(=O)O1)[O])[C][O];243.0673:[C]1=[C][C]2[C]([C][C]C3([C])C([C]=C1O3)=O)[C]([C])C(=O)O2;247.1012:[C]1=[C][C]2[C]([C][C]C3([C])C([C]=C1O3)=O)[C]([C])C(=O)O2;256.0619:C1(=[C][C]2[C]([C][C]C3([C])C([C]=C1O3)=O)[C]([C])C(=O)O2)[C];257.0817:C1(=[C][C]2[C]([C][C]C3([C])C([C]=C1O3)=O)[C]([C])C(=O)O2)[C];259.0488:[C]1=[C][C]2[C]([C]([C]C3([C])C([C]=C1O3)=O)[O])[C]([C])C(=O)O2;259.0996:C1(=[C][C]2[C]([C][C]C3([C])C([C]=C1O3)=O)[C]([C])C(=O)O2)[C];263.1314:C(=[C])([C])C1([C]([C])[C]([C])[C]([C]C2([C])C([C]=[C]O2)=O)O1)[O];264.1341:C(=[C])([C])C1([C]([C])[C]([C])[C]([C]C2([C])C([C]=[C]O2)=O)O1)[O];273.1154:C(=[C])([C])C1([C]([C])[C]([C][C])[C]([C]C2([C])C([C]=[C]O2)=O)O1)[O];274.073:C1(=[C][C]2[C]([C]([C]C3([C])C([C]=C1O3)=O)[O])[C]([C])C(=O)O2)[C];274.1198:C(=[C])([C])C1([C]([C])[C]([C][C])[C]([C]C2([C])C([C]=[C]O2)=O)O1)[O];275.0946:C1(=[C][C]2[C]([C][C]C3([C])C([C]=C1O3)=O)[C]([C])C(=O)O2)[C][O];277.1104:C1(=[C][C]2[C]([C][C]C3([C])C([C]=C1O3)=O)[C]([C])C(=O)O2)[C][O];279.0909:C1(=[C][C]2[C]([C]([C][C]3C([C]=C1O3)=O)[O])[C]([C])C(=O)O2)[C][O];281.1418:C(=[C])([C])C1(C2([C])[C]([C]OC2=O)[C]([C][C]([C])O[C]=[C])O1)[O];283.1224:C1(=[C][C]2[C]3[C]([C][C]([C])O[C]1)O[C](C3([C])C(=O)O2)[O])[C][O];289.149:C(=[C])([C])C1([C]([C])[C]2[C][C]=[C]C3=[C]C(C([C])([C][C]2O1)O3)=O)[O];291.1258:C(=[C])([C])[C]1C2([C])[C]([C]OC2=O)[C]([C]C3([C])C([C]=[C]O3)=O)O1;291.1659:C(=[C])([C])C1([C]([C])[C]2[C][C]=C([C][O])C(=[C])O[C]([C])[C][C]2O1)[O];292.1264:C(=[C])([C])C([C][C])([O])O[C][C]C1([C])C([C]=C(C(=[C])[C][O])O1)=O;293.1068:C1(=[C][C]2[C]([C]([C]C3([C])C([C]=C1O3)=O)[O])[C]([C])C(=O)O2)[C][O];295.1188:C1(=[C][C]2[C]3[C]([C][C]([C])OC1=[C])O[C](C3([C])C(=O)O2)[O])[C][O];305.1055:C(=[C])([C])C1(C2([C])[C]([C]OC2=O)[C]([C]C3([C])C([C]=[C]O3)=O)O1)[O];307.1581:C(=[C])([C])C1([C]([C])[C]2[C]([C]=C([C][O])C(=[C])O[C]([C])[C][C]2O1)[O])[O];309.1361:C(=[C])([C])C1(C([C])([C][C]([C][C]([C])[O])O1)C(=O)O[C][C]=[C][C][O])[O];309.1729:C(=[C])([C])C1([C]([C])[C]2[C]([C]=C([C][O])C(=[C])O[C]([C])[C][C]2O1)[O])[O];310.144:C(=[C])([C])C1(C([C])([C][C]([C][C]([C])[O])O1)C(=O)O[C][C]=[C][C][O])[O];317.1422:C(=[C])([C])C1([C]([C])[C]2[C][C]=C([C][O])C3=[C]C(C([C])([C][C]2O1)O3)=O)[O];318.145:C(=[C])([C])C1([C]([C])[C]2[C][C]=C([C][O])C3=[C]C(C([C])([C][C]2O1)O3)=O)[O];319.1196:C(=[C])([C])C1(C2([C])[C]3[C]([C]=[C]C4=[C]C([C]([C][C]3O1)O4)=O)OC2=O)[O];322.1386:C(=[C])([C])C1(C2([C])[C]3[C]([C]=C([C][O])[C]O[C]([C])[C][C]3O1)OC2=O)[O];335.1526:C(=[C])([C])C1(C2([C])[C]3[C]([C]=C([C][O])C(=[C])O[C]([C])[C][C]3O1)OC2=O)[O];336.1559:C(=[C])([C])C1(C2([C])[C]3[C]([C]=C([C][O])C(=[C])O[C]([C])[C][C]3O1)OC2=O)[O] 362.136553044 CNP0382250 C19H22O7 87.0442:[C4H6O2]+H+;149.0584:[C9H8O2]+H+;221.0482:[C11H10O5-H]+;225.0795:[C11H13O5]+;243.0673:[C14H13O4-2H]+;247.1012:[C14H13O4+H]+H+;256.0619:[C15H14O4-2H]+;257.0817:[C15H14O4-H]+;259.0488:[C14H13O5-2H]+;259.0996:[C15H14O4]+H+;263.1314:[C15H18O4]+H+;264.1341:[C15H18O4+H]+H+;273.1154:[C16H19O4-2H]+;274.073:[C15H13O5]+H+;274.1198:[C16H19O4-H]+;275.0946:[C15H16O5-H]+;277.1104:[C15H16O5]+H+;279.0909:[C14H13O6+H]+H+;281.1418:[C15H18O5+2H]+H+;283.1224:[C14H16O6+2H]+H+;289.149:[C17H19O4+H]+H+;291.1258:[C16H16O5+2H]+H+;291.1659:[C17H22O4]+H+;292.1264:[C16H20O5]+;293.1068:[C15H16O6]+H+;295.1188:[C15H17O6+H]+H+;305.1055:[C16H18O6-H]+;307.1581:[C17H22O5]+H+;309.1361:[C16H21O6]+;309.1729:[C17H22O5+2H]+H+;310.144:[C16H21O6]+H+;317.1422:[C18H22O5-H]+;318.145:[C18H22O5]+;319.1196:[C17H16O6+2H]+H+;322.1386:[C17H21O6]+H+;335.1526:[C18H22O6]+H+;336.1559:[C18H22O6+H]+H+ UHFFFAOYSA UTAIQJCLBFIWFX 596.2529643935945 87.0442_7.0;149.0584_7.8;221.0482_13.8;225.0795_7.5;243.0673_6.8;247.1012_10.0;256.0619_12.8;257.0817_23.8;259.0488_7.3;259.0996_7.6;263.1314_174.4;264.1341_13.5;273.1154_50.7;274.073_25.4;274.1198_7.8;275.0946_39.6;277.1104_25.4;279.0909_10.6;281.1418_117.3;283.1224_6.5;289.149_6.3;291.1258_65.0;291.1659_12.4;292.1264_7.9;293.1068_34.9;295.1188_17.4;305.1055_15.7;307.1581_12.1;309.1361_66.6;309.1729_17.4;310.144_6.5;317.1422_253.7;318.145_34.9;319.1196_15.5;322.1386_7.1;335.1526_999.0;336.1559_174.4 37 74 977 977_CNP0382250 0.856677682350007 0.8075652354728665 InChI=1S/C19H22O7/c1-7-4-9(20)14(23)17(2)8(7)5-10(21)19-6-25-18(3)13(19)16(24)26-15(18)11(22)12(17)19/h4-5,9,11-15,20,22-23H,6H2,1-3H3 696.0;1144.0;796.0;1492.0;1492.0;1060.0;1256.0;1056.0;1404.0;1868.0;1516.0;1392.0;1492.0;1404.0;1056.0;1504.0;1156.0;1404.0;1144.0;1604.0;1056.0;1656.0;1404.0;1060.0;1604.0;1392.0;696.0;1392.0;1656.0;1056.0;1604.0;1392.0;1392.0;1856.0;808.0;708.0;960.0;960.0 2 87.0442:[C]=[C][C]([C][O])[O];149.0584:C([C])(=[C])C(=[C][C]=O)[C]([C])[C][O];221.0482:[C]=[C]C([C]1[C]OC2([C])[C]1C(=O)O[C]2[C][O])=O;225.0795:C([C])(C12[C]OC3([C])[C]2C(=O)O[C]3[C]([C]1)[O])=O;241.0383:[C]1=[C]C(C23[C]OC4([C])[C]3C(=O)O[C]4[C][C]2[C]1[C])=O;243.0673:[C]1=[C]C(C23[C]OC4([C])[C]3C(=O)O[C]4[C][C]2[C]1[C])=O;247.1012:C1([C])=[C][C]([C](C2([C])C1=[C]C([C]([C]2)[C][C]=O)=O)[O])[O];257.0817:[C]([C])C1=[C]C([C]2[C]([C]([C]3[C]([C])[C]2C(=O)O3)[O])[C]1[C])=O;259.0996:C1([C])=[C][C]([C](C2([C])C1=[C]C(C([C])([C]2)[C][C]=O)=O)[O])[O];263.1314:C1([C])=[C][C]([C](C2([C])C1=[C]C([C]([C]O[C][C])[C]2)=O)[O])[O];264.1341:C1([C])=[C][C]([C](C2([C])C1=[C]C([C]([C]O[C][C])[C]2)=O)[O])[O];273.1154:C([C])(=[C])C1=[C]C([C]2[C]([C]([C]3[C]([C])[C]2C(=O)O3)[O])[C]1[C])=O;274.073:[C]1=[C]C(C23[C]OC4([C])[C]3C(=O)O[C]4[C][C]2C1([C])[C][O])=O;274.1198:C([C])(=[C])C1=[C]C([C]2[C]([C]([C]3[C]([C])[C]2C(=O)O3)[O])[C]1[C])=O;275.0946:[C]1=[C]C(C23[C]OC4([C])[C]3C(=O)O[C]4[C][C]2C1([C])[C][O])=O;277.1104:C1([C])=[C][C]([C](C2([C])C1=[C]C([C]([C]2[C][O])[C][C]=O)=O)[O])[O];279.0909:[C]1=[C]C(C23[C]OC4([C])[C]3C(=O)O[C]4[C]([C]2[C]1[C][O])[O])=O;281.1418:[C]1=[C]C(C23[C]OC([C])([C]2)[C][C]([C]3C1([C])[C]([C][O])[O])[O])=O;283.0844:C([C])(=[C])C1=[C]C(C23[C]OC4([C])[C]3C(=O)O[C]4[C][C]2[C]1[C])=O;283.1224:[C]([C])([C]([C]([C])[C]1[C]([C]2C3([C])[C](C(=O)O2)[C]1[C]O3)[O])[O])[O];289.149:C([C])(=[C])C1=[C]C(C23[C]OC([C])([C]2)[C][C]([C]3C1([C])[C][O])[O])=O;291.1258:[C]([C])C1=[C]C(C23[C]OC4([C])[C]3C(=O)O[C]4[C]([C]2[C]1[C])[O])=O;291.1659:C([C])(=[C])C1=[C]C(C23[C]OC([C])([C]2)[C][C]([C]3C1([C])[C][O])[O])=O;292.1264:C1([C])=[C][C]([C](C2([C])C1=[C]C([C]([C]O[C][C])[C]2[C][O])=O)[O])[O];293.1068:[C]1=[C]C(C23[C]OC4([C])[C]3C(=O)O[C]4[C]([C]2C1([C])[C][O])[O])=O;295.1188:[C](=[C])C([C])([C]1[C]([C]2C3([C])[C](C(=O)O2)[C]1[C]O3)[O])[C]([C][O])[O];297.0995:[C]1([C]([C]2C3([C])[C](C(=O)O2)C1([C]O3)[C]=O)[O])[C]([C])[C]([C][O])[O];305.1055:[C]1=[C]C(C23[C]OC4([C])[C]3C(=O)O[C]4[C]([C]2C1([C])[C]([C])[O])[O])=O;307.1581:C([C])(=[C])C1=[C]C(C23[C]OC([C])([C]2)[C]([C]([C]3C1([C])[C][O])[O])[O])=O;309.1361:[C]([C])=[C][C]([C]([C]([C])[C][C]1[C]OC2([C])[C]1C(=O)O[C]2[C][O])[O])[O];310.144:[C]([C])=[C][C]([C]([C]([C])[C][C]1[C]OC2([C])[C]1C(=O)O[C]2[C][O])[O])[O];313.1323:[C]([C])([C]([C]([C])[C]1[C]([C]2C3([C])[C](C(=O)O2)C1([C]O3)[C]=O)[O])[O])[O];317.1422:C1([C])=[C][C]([C](C2([C])C1=[C]C(C34[C]OC([C])([C]3)[C][C]([C]24)[O])=O)[O])[O];318.145:C1([C])=[C][C]([C](C2([C])C1=[C]C(C34[C]OC([C])([C]3)[C][C]([C]24)[O])=O)[O])[O];319.1196:[C]([C])C1=[C]C(C23[C]OC4([C])[C]3C(=O)O[C]4[C]([C]2C1([C])[C][O])[O])=O;322.1386:C1([C])=[C][C]([C](C([C])([C]1)[C]2[C]([C]3C4([C])[C](C(=O)O3)[C]2[C]O4)[O])[O])[O];335.1526:C1([C])=[C][C]([C](C([C])(C1=[C])[C]2[C]([C]3C4([C])[C](C(=O)O3)[C]2[C]O4)[O])[O])[O];336.1559:C1([C])=[C][C]([C](C([C])(C1=[C])[C]2[C]([C]3C4([C])[C](C(=O)O3)[C]2[C]O4)[O])[O])[O] 362.136553044 CNP0053821 C19H22O7 87.0442:[C4H5O2+H]+H+;149.0584:[C9H10O2-H]+;221.0482:[C11H10O5-H]+;225.0795:[C11H11O5+H]+H+;241.0383:[C14H11O4-2H]+;243.0673:[C14H11O4]+;247.1012:[C14H14O4]+H+;257.0817:[C15H15O4-2H]+;259.0996:[C15H16O4-H]+;263.1314:[C15H18O4]+H+;264.1341:[C15H18O4+H]+H+;273.1154:[C16H16O4]+H+;274.073:[C15H13O5]+H+;274.1198:[C16H16O4+H]+H+;275.0946:[C15H13O5+H]+H+;277.1104:[C15H16O5]+H+;279.0909:[C14H13O6+H]+H+;281.1418:[C15H18O5+2H]+H+;283.0844:[C17H15O4]+;283.1224:[C14H18O6]+H+;289.149:[C17H20O4]+H+;291.1258:[C16H17O5+H]+H+;291.1659:[C17H20O4+2H]+H+;292.1264:[C16H20O5]+;293.1068:[C15H16O6]+H+;295.1188:[C15H18O6]+H+;297.0995:[C14H17O7]+;305.1055:[C16H16O6]+H+;307.1581:[C17H20O5+2H]+H+;309.1361:[C16H21O6]+;310.144:[C16H21O6]+H+;313.1323:[C15H18O7+2H]+H+;317.1422:[C18H22O5-H]+;318.145:[C18H22O5]+;319.1196:[C17H19O6]+;322.1386:[C17H21O6]+H+;335.1526:[C18H22O6]+H+;336.1559:[C18H22O6+H]+H+ UHFFFAOYSA CZQDHKBLDJGGNW 592.6465453198753 87.0442_7.0;149.0584_7.8;221.0482_13.8;225.0795_7.5;241.0383_9.7;243.0673_6.8;247.1012_10.0;257.0817_23.8;259.0996_7.6;263.1314_174.4;264.1341_13.5;273.1154_50.7;274.073_25.4;274.1198_7.8;275.0946_39.6;277.1104_25.4;279.0909_10.6;281.1418_117.3;283.0844_7.0;283.1224_6.5;289.149_6.3;291.1258_65.0;291.1659_12.4;292.1264_7.9;293.1068_34.9;295.1188_17.4;297.0995_15.1;305.1055_15.7;307.1581_12.1;309.1361_66.6;310.144_6.5;313.1323_13.3;317.1422_253.7;318.145_34.9;319.1196_15.5;322.1386_7.1;335.1526_999.0;336.1559_174.4 38 74 977 977_CNP0053821 0.8501882918882526 0.8072021545564874 InChI=1S/C19H22O7/c1-18-7-14(9-4-5-24-8-9)25-16(21)11(18)3-2-10-12(18)6-13-15(20)19(10,23)17(22)26-13/h4-5,8,10-15,20,23H,2-3,6-7H2,1H3 708.0;1392.0;808.0;1504.0;1404.0;1604.0;1504.0;1604.0;796.0;696.0;1168.0;1404.0;1504.0;1492.0;908.0;708.0;796.0;1168.0;1268.0;708.0;1404.0;1392.0;1504.0;1392.0;1392.0;348.0;1268.0;1392.0;1492.0;1324.0;808.0;708.0;1056.0;1256.0 2 87.0442:[C]([C])[C]([C][O])[O];149.0584:[c]1[c]c([c]o1)[C]([C][C]([C])[C])[O];225.0795:[C]1([C][C]2[C](C([C]1)(C(=O)O2)[O])[O])[C]([C])[C][C]=O;238.0512:[C]1([C][C]2[C](C([C]1)(C(=O)O2)[O])[O])[C]([C])[C]C(=O)[O];239.0628:[C]1([C][C]2[C](C([C]1)(C(=O)O2)[O])[O])[C]([C])[C]C(=O)[O];243.0893:[C]1([C][C]2[C](C([C]1)(C(=O)O2)[O])[O])[C]([C])[C]C(=O)[O];245.1204:[C]1[C][C][C]([C])C2([C])[C][C](c3[c][c]o[c]3)OC([C]12)=O;246.1242:[C]1[C][C][C]([C])C2([C])[C][C](c3[c][c]o[c]3)OC([C]12)=O;247.1012:[C]1[C][C]2[C]([C][C]3[C]C2(C(=O)O3)[O])C([C])([C])[C]1[C]=O;263.1314:[c]1[c]c([c]o1)[C]2[C]C([C])([C]([C])C(=O)O2)[C][C][C][C][O];264.1341:[c]1[c]c([c]o1)[C]2[C]C([C])([C]([C])C(=O)O2)[C][C][C][C][O];274.1198:[c]1[c]c([c]o1)[C]2[C]C([C])([C]([C])C(=O)O2)[C]([C])[C]([C])[C][O];275.0946:[C]1[C][C]2[C]([C][C]3[C]C2(C(=O)O3)[O])C4([C])[C][C]OC([C]14)=O;277.1104:[C]1[C][C]2[C]([C][C]3[C]C2(C(=O)O3)[O])C4([C])[C][C]OC([C]14)=O;279.0909:[C]1[C][C]2[C]([C][C]3[C](C2(C(=O)O3)[O])[O])[C]4[C][C]OC([C]14)=O;281.1418:[C]1[C][C]2[C]([C][C]3[C](C2(C(=O)O3)[O])[O])C([C])([C][C])[C]1[C]=O;282.1473:[C]1[C][C]2[C]([C][C]3[C](C2(C(=O)O3)[O])[O])C([C])([C][C])[C]1[C]=O;283.1224:[C]1[C][C]2[C]([C][C]3[C](C2(C(=O)O3)[O])[O])C([C])([C])[C]1C(=O)[O];289.149:[c]1[c]c([c]o1)[C]2[C]C([C])([C]([C])C(=O)O2)[C]([C][C][C][O])[C][C];291.1258:[c]1[c]c([c]o1)[C]2[C]C([C])([C]([C])C(=O)O2)[C][C]([C])[C]([C][O])[O];291.1659:[c]1[c]c([c]o1)[C]2[C]C([C])([C]([C])C(=O)O2)[C]([C][C][C][O])[C][C];292.1264:[c]1[c]c([c]o1)[C]2[C]C([C])([C]([C])C(=O)O2)[C][C]([C])[C]([C][O])[O];293.1068:[c]1[c]c([c]o1)[C]2[C]C([C])([C]C(=O)O2)[C][C][C]([C][O])O[C]=O;295.1188:[C]1[C][C]2[C]([C][C]3[C](C2(C(=O)O3)[O])[O])C4([C])[C][C]OC([C]14)=O;297.0995:[C]1[C][C]2[C]([C][C][C][C]2[O])C3([C])[C][C](c4[c][c]o[c]4)OC([C]13)=O;305.1055:[c]1[c]c([c]o1)[C]2[C]C([C])([C]C(=O)O2)[C]3[C][C]OC([C]([C]3)[O])=O;307.1581:[c]1[c]c([c]o1)[C]2[C]C([C])([C]([C])C(=O)O2)[C]([C])[C]([C])[C]([C][O])[O];309.1361:[C]1[C][C]2[C]([C][C]3[C](C2(C(=O)O3)[O])[O])C4([C])[C][C]([c])OC([C]14)=O;317.1422:[C]1[C][C]2[C]([C][C]3[C](C2(C(=O)O3)[O])[O])C([C])([C][C]c4[c][c]o[c]4)[C]1;318.145:[C]1[C][C]2[C]([C][C]3[C](C2(C(=O)O3)[O])[O])C([C])([C][C]c4[c][c]o[c]4)[C]1;319.1196:[C]1[C][C]2[C]([C][C]([C]([C]2[O])[O])[O])[C]3[C][C](c4[c][c]o[c]4)OC([C]13)=O;322.1386:[C]1[C][C]2[C]([C][C]([C]([C]2[O])[O])[O])[C]3[C][C](c4[c][c]o[c]4)OC([C]13)=O;335.1526:[C]1[C][C]2[C]([C][C]3[C](C2(C(=O)O3)[O])[O])C([C])([C][C](c4[c][c]o[c]4)[O])[C]1;336.1559:[C]1[C][C]2[C]([C][C]3[C](C2(C(=O)O3)[O])[O])C([C])([C][C](c4[c][c]o[c]4)[O])[C]1 362.1365530439999 CNP0143849 C19H22O7 87.0442:[C4H6O2]+H+;149.0584:[C9H10O2-H]+;225.0795:[C11H12O5]+H+;238.0512:[C11H12O6-2H]+;239.0628:[C11H12O6-H]+;243.0893:[C11H12O6+2H]+H+;245.1204:[C15H18O3-H]+;246.1242:[C15H18O3]+;247.1012:[C14H16O4-H]+;263.1314:[C15H18O4]+H+;264.1341:[C15H18O4+H]+H+;274.1198:[C16H19O4-H]+;275.0946:[C15H17O5-2H]+;277.1104:[C15H17O5]+;279.0909:[C14H16O6-H]+;281.1418:[C15H19O5+H]+H+;282.1473:[C15H19O5+2H]+H+;283.1224:[C14H18O6]+H+;289.149:[C17H21O4]+;291.1258:[C16H19O5]+;291.1659:[C17H21O4+H]+H+;292.1264:[C16H19O5]+H+;293.1068:[C15H16O6]+H+;295.1188:[C15H19O6]+;297.0995:[C18H19O4-2H]+;305.1055:[C16H16O6]+H+;307.1581:[C17H21O5+H]+H+;309.1361:[C16H19O6+H]+H+;317.1422:[C18H22O5-H]+;318.145:[C18H22O5]+;319.1196:[C17H19O6]+;322.1386:[C17H19O6+2H]+H+;335.1526:[C18H22O6]+H+;336.1559:[C18H22O6+H]+H+ UHFFFAOYSA UFAJMVOQMWLVQE 592.3800917365462 87.0442_7.0;149.0584_7.8;225.0795_7.5;238.0512_25.4;239.0628_7.1;243.0893_6.3;245.1204_126.9;246.1242_17.4;247.1012_10.0;263.1314_174.4;264.1341_13.5;274.1198_7.8;275.0946_39.6;277.1104_25.4;279.0909_10.6;281.1418_117.3;282.1473_17.4;283.1224_6.5;289.149_6.3;291.1258_65.0;291.1659_12.4;292.1264_7.9;293.1068_34.9;295.1188_17.4;297.0995_15.1;305.1055_15.7;307.1581_12.1;309.1361_66.6;317.1422_253.7;318.145_34.9;319.1196_15.5;322.1386_7.1;335.1526_999.0;336.1559_174.4 34 74 977 977_CNP0143849 0.7913600745507419 0.806530916048047 InChI=1S/C16H26O7S/c1-10-6-4-3-5-7-11(17)15(20)13(8-14(19)23-10)24-9-12(18)16(21)22-2/h10-13,17-18H,3-9H2,1-2H3 632.0;696.0;796.0;1639.0;696.0;1256.0;720.0;832.0;1044.0;820.0;708.0;796.0;272.0;1156.0;1256.0;348.0;1144.0;348.0;796.0;696.0;1639.0;1168.0;696.0;1639.0;796.0;1639.0;696.0;1651.0;808.0;708.0;696.0;808.0 2 87.0442:[C]([C])C(=O)O[C];149.0584:[C]([C]S[C][C])([C]O[C])[O];221.0482:[C]([C])(C([C]S[C][C](C(=O)O[C])[O])=O)[O];227.1099:[C]([C][C][C][C](C([C]([C])S[C])=O)[O])[C][C][C];243.0673:[C]1[C][C][C][C](C([C]([C]C(=O)O[C][C]1)[S])=O)[O];245.1204:[C]1[C][C][C][C]C([C]([C]C(=O)O[C]([C])[C]1)[S])=O;246.1242:[C]([C][C][C][C][O])[C][C]([C])OC([C][C]S[C])=O;247.1012:[C]1[C][C][C][C](C([C]([C]C(=O)O[C][C]1)[S])=O)[O];255.1055:[C]1[C][C][C][C]C([C]([C]C(=O)O[C]([C])[C]1)S[C])=O;257.0817:[C]1[C][C][C][C](C([C]([C]C(=O)O[C][C]1)S[C])=O)[O];259.0996:[C]1[C][C][C][C](C([C]([C]C(=O)O[C]([C])[C]1)[S])=O)[O];263.1314:[C]([C][C][C][C](C([C]S[C][C][O])=O)[O])[C][C]([C])[O];264.1341:[C]([C][C][C][C](C([C]S[C][C][O])=O)[O])[C][C]([C])[O];273.1154:[C]1[C][C][C][C](C([C]([C]C(=O)O[C]([C])[C]1)S[C])=O)[O];274.073:[C]([C])[C]([C])OC([C][C](C([C]([C])[O])=O)S[C][C][O])=O;274.1198:[C]1[C][C][C][C](C([C]([C]C(=O)O[C]([C])[C]1)S[C])=O)[O];275.0946:[C]([C])[C][C]([C])OC([C][C]S[C][C](C(=O)O[C])[O])=O;277.1104:[C]([C])[C][C]([C])OC([C][C]S[C][C](C(=O)O[C])[O])=O;279.0909:[C]([C])O[C][C][C](C([C][O])=O)S[C][C](C(=O)O[C])[O];289.149:[C]([C][C][C][C](C([C]([C][C]=O)S[C][C][O])=O)[O])[C][C][C];291.1258:[C]([C][C])[C][C]([C])OC([C][C]S[C][C](C(=O)O[C])[O])=O;291.1659:[C]([C][C][C])[C][C]([C])O[C][C][C]S[C][C](C(=O)O[C])[O];292.1264:[C]([C][C])[C][C]([C])OC([C][C]S[C][C](C(=O)O[C])[O])=O;293.1068:[C]([C])([C])O[C][C][C](C([C][O])=O)S[C][C](C(=O)O[C])[O];305.1055:[C]([C])[C][C]([C])OC([C][C]([C]=O)S[C][C](C(=O)O[C])[O])=O;307.1581:[C]([C][C][C][C]([C][C]S[C][C](C(=O)O[C])[O])[O])[C][C]([C])[O];317.1422:[C]([C][C][C][C](C([C]([C])S[C][C](C(=O)O[C])[O])=O)[O])[C][C][C];318.145:[C]([C][C][C][C](C([C]([C])S[C][C](C(=O)O[C])[O])=O)[O])[C][C][C];319.1196:[C]([C][C])[C][C]([C])OC([C][C]([C]=O)S[C][C](C(=O)O[C])[O])=O;322.1386:[C]([C][C][C][C](C([C]S[C][C](C(=O)O[C])[O])=O)[O])[C][C]([C])[O];335.1526:[C]([C][C][C][C][O])[C][C]([C])OC([C][C]S[C][C](C(=O)O[C])[O])=O;336.1559:[C]([C][C][C][C][O])[C][C]([C])OC([C][C]S[C][C](C(=O)O[C])[O])=O 362.139924172 CNP0283464 C16H26O7S 87.0442:[C4H6O2]+H+;149.0584:[C6H10O2S+2H]+H+;221.0482:[C8H12O5S]+H+;227.1099:[C12H21O2S-2H]+;243.0673:[C11H16O4S-H]+;245.1204:[C12H18O3S+2H]+H+;246.1242:[C12H21O3S]+H+;247.1012:[C11H16O4S+2H]+H+;255.1055:[C13H19O3S]+;257.0817:[C12H18O4S-H]+;259.0996:[C12H19O4S]+;263.1314:[C12H21O4S+H]+H+;264.1341:[C12H21O4S+2H]+H+;273.1154:[C13H21O4S]+;274.073:[C12H19O5S-H]+;274.1198:[C13H21O4S]+H+;275.0946:[C12H20O5S-H]+;277.1104:[C12H20O5S]+H+;279.0909:[C11H16O6S+2H]+H+;289.149:[C14H23O4S+H]+H+;291.1258:[C13H22O5S]+H+;291.1659:[C14H24O4S+2H]+H+;292.1264:[C13H22O5S+H]+H+;293.1068:[C12H18O6S+2H]+H+;305.1055:[C13H20O6S]+H+;307.1581:[C14H24O5S+2H]+H+;317.1422:[C15H26O5S-H]+;318.145:[C15H26O5S]+;319.1196:[C14H22O6S]+H+;322.1386:[C14H24O6S+H]+H+;335.1526:[C15H26O6S]+H+;336.1559:[C15H26O6S+H]+H+ UHFFFAOYSA VZIWNOAEUWFTFJ 591.8874910578161 87.0442_7.0;149.0584_7.8;221.0482_13.8;227.1099_17.4;243.0673_6.8;245.1204_126.9;246.1242_17.4;247.1012_10.0;255.1055_14.0;257.0817_23.8;259.0996_7.6;263.1314_174.4;264.1341_13.5;273.1154_50.7;274.073_25.4;274.1198_7.8;275.0946_39.6;277.1104_25.4;279.0909_10.6;289.149_6.3;291.1258_65.0;291.1659_12.4;292.1264_7.9;293.1068_34.9;305.1055_15.7;307.1581_12.1;317.1422_253.7;318.145_34.9;319.1196_15.5;322.1386_7.1;335.1526_999.0;336.1559_174.4 32 74 977 977_CNP0283464 0.7911732193627509 0.8032758833156604 InChI=1S/C20H18N4O3/c25-18-4-3-15(17-2-1-7-27-17)19-14-8-13(11-24(18)19)10-23(12-14)20(26)16-9-21-5-6-22-16/h1-7,9,13-14H,8,10-12H2 653.0;753.0;1325.0;2546.0;1244.0;696.0;1506.0;958.0;1406.0;1306.0;1803.0;1406.0;1465.0;1406.0;1903.0;305.0;1044.0;1144.0;1508.0;1291.0;1201.0;1191.0;1291.0;2579.0;960.0;1496.0;1396.0;1349.0;348.0;1922.0;1713.0;1613.0;1760.0;653.0;753.0;2122.0;1496.0;1396.0;1449.0;917.0 2 91.054:[c]([c][c])[c]-[c][c][c];113.0748:[C]1[C][C][C]N([C]1)[C]=O;149.0584:[c]1[c]n[c]c(C(N([C])[C])=O)n1;225.0795:[c]1[c][c]oc1-c2[c][c]c(n([C][C][C])c2[C][C])=O;227.1099:[c]1[c][c]oc1-c([c][c])c2[C]3[C][C]([C][N][C]3)[C]n2;238.0512:[c]1[c][c]oc1-[c][c][C][C][N]C(c2[c]n[c][c]n2)=O;239.0628:[c]1[c][c]oc1-[c][c][C][C][N]C(c2[c]n[c][c]n2)=O;243.0673:[c]1[c]c(-[c]o)c2[C]3[C][C]([C]N([C]3)[C]=O)[C]n2c1=O;243.0893:[c]([c])c(n[C][C]([C])[C][N]C(c1[c]n[c][c]n1)=O)=O;245.1204:[c]1[c][c]oc1-[c]c2[C]3[C][C]([C][N][C]3)[C]n2c([c])=O;246.1242:[c]([c])c(n[C][C]([C])[C][N]C(c1[c]n[c][c]n1)=O)=O;247.1012:[c]1[c]c(-[c]o)c2[C]3[C][C]([C]N([C]3)[C]=O)[C]n2c1=O;255.1055:[c]1[c][c]oc1-c2[c][c]c(n3[C][C]4[C][C]([C][N][C]4)c23)=O;257.0817:[c]1[c][c]oc1-[c]c2[C]3[C][C]([C]N([C]3)[C]=O)[C]n2c=O;259.0996:[c]1[c][c]oc1-[c]c2[C]3[C][C]([C]N([C]3)[C]=O)[C]n2c=O;273.1154:[c]1[c][c]oc1-[c]c2[C]3[C][C]([C]N([C]3)[C]=O)[C]n2c([c])=O;277.1104:[c]1[c][c]c2[C]3[C][C]([C]N([C]3)C(c4[c]n[c][c]n4)=O)[C]n2[c]1;279.0909:[c]1[c][c]c2[C]([C][C][C]n2c1=O)[C][N]C(c3[c]n[c][c]n3)=O;281.1418:[c]1[c][c]c2[C]3[C][C]([C]N([C]3)C(c4[c]n[c][c]n4)=O)[C]n2[c]1;282.1473:[c]1[c][c]c2[C]3[C][C]([C]N([C]3)C(c4[c]n[c][c]n4)=O)[C]n2[c]1;283.0844:[c]1[c]c(-[c]o)c2[C]3[C][C]([C]N([C]3)C([c]n[c])=O)[C]n2c1=O;283.1224:[c]([c])c(n1[C][C]2[C][C]([C]N([C]2)C(c3[c]n[c][c]n3)=O)[c]1)=O;291.1258:[c]1[c][c]oc1-[c]c2[C]3[C][C]([C]N([C]3)[C]c4[c]n[c][c]n4)[C]n2;292.1264:[c]1[c][c]oc1-[c]c2[C]3[C][C]([C]N([C]3)[C]c4[c]n[c][c]n4)[C]n2;293.1068:[c]1[c][c]oc1-c([c][c])[c][C]([C])[C]N([C])C(c2[c]n[c][c]n2)=O;295.1188:[c]1[c][c]c2[C]3[C][C]([C]N([C]3)C(c4[c]n[c][c]n4)=O)[C]n2c1=O;297.0995:[c]1[c][c]oc1-[c]c2[C]3[C][C]([C]N([C]3)C([c][c][n])=O)[C]n2c=O;305.1055:[c][c]c(-c([c])o[c][c])[c][C]1[C][C][C]N([C]1)C(c2[c]n[c][c]n2)=O;306.1287:[c][c]c(-c([c])o[c][c])[c][C]1[C][C][C]N([C]1)C(c2[c]n[c][c]n2)=O;307.1581:[c]1[c][c]oc1-c([c])c2[C]3[C][C]([C]N([C]3)[C]c4[c]n[c][c]n4)[C]n2;309.1361:[c]1[c][c]oc1-[c]c2[C]3[C][C]([C]N([C]3)C(c4[c]n[c][c]n4)=O)[C]n2;310.144:[c]1[c][c]oc1-[c]c2[C]3[C][C]([C]N([C]3)C(c4[c]n[c][c]n4)=O)[C]n2;313.1323:[c]1[c][c]oc1-[c]c2[C]3[C][C]([C]N([C]3)C(c([c][n])[n])=O)[C]n2c=O;317.1422:[c]1[c][c]oc1-c([c][c])c2[C]3[C][C]([C]N([C]3)[C]c4[c]n[c][c]n4)[C]n2;318.145:[c]1[c][c]oc1-c([c][c])c2[C]3[C][C]([C]N([C]3)[C]c4[c]n[c][c]n4)[C]n2;319.1196:[c]1[c][c]oc1-c([c][c])c2[C][C]N([C][C][C]n2)C(c3[c]n[c][c]n3)=O;322.1386:[c]1[c][c]oc1-c([c])c2[C]3[C][C]([C]N([C]3)C(c4[c]n[c][c]n4)=O)[C]n2;335.1526:[c]1[c][c]oc1-c([c][c])c2[C]3[C][C]([C]N([C]3)C(c4[c]n[c][c]n4)=O)[C]n2;336.1559:[c]1[c][c]oc1-c([c][c])c2[C]3[C][C]([C]N([C]3)C(c4[c]n[c][c]n4)=O)[C]n2;337.1541:[c]1[c][c]oc1-c2[c][c]c(n3[C][C]4[C][C]([C]N([C]4)C(c([c])n[c])=O)c23)=O 362.137890436 CNP0027650 C20H18N4O3 91.054:[C7H5+H]+H+;113.0748:[C6H8NO+2H]+H+;149.0584:[C7H7N3O]+;225.0795:[C14H13NO2-2H]+;227.1099:[C14H15N2O]+;238.0512:[C13H9N3O2-H]+;239.0628:[C13H9N3O2]+;243.0673:[C13H12N2O3-H]+;243.0893:[C12H12N4O2-H]+;245.1204:[C14H14N2O2+2H]+H+;246.1242:[C12H12N4O2+H]+H+;247.1012:[C13H12N2O3+2H]+H+;255.1055:[C15H15N2O2]+;257.0817:[C14H13N2O3]+;259.0996:[C14H13N2O3+H]+H+;273.1154:[C15H14N2O3+2H]+H+;277.1104:[C16H15N4O-2H]+;279.0909:[C15H13N4O2-2H]+;281.1418:[C16H15N4O+H]+H+;282.1473:[C16H15N4O+2H]+H+;283.0844:[C15H13N3O3]+;283.1224:[C15H15N4O2]+;291.1258:[C17H16N4O-H]+;292.1264:[C17H16N4O]+;293.1068:[C17H15N3O2]+;295.1188:[C16H15N4O2]+;297.0995:[C16H14N3O3]+H+;305.1055:[C18H16N3O2-H]+;306.1287:[C18H16N3O2]+;307.1581:[C18H17N4O+H]+H+;309.1361:[C17H16N4O2]+H+;310.144:[C17H16N4O2+H]+H+;313.1323:[C16H14N4O3+2H]+H+;317.1422:[C19H18N4O-H]+;318.145:[C19H18N4O]+;319.1196:[C18H16N4O2-H]+;322.1386:[C18H17N4O2]+H+;335.1526:[C19H18N4O2]+H+;336.1559:[C19H18N4O2+H]+H+;337.1541:[C19H17N3O3+H]+H+ UHFFFAOYSA CKPNLUVFLWBHLZ 589.4987256441805 91.054_9.2;113.0748_6.5;149.0584_7.8;225.0795_7.5;227.1099_17.4;238.0512_25.4;239.0628_7.1;243.0673_6.8;243.0893_6.3;245.1204_126.9;246.1242_17.4;247.1012_10.0;255.1055_14.0;257.0817_23.8;259.0996_7.6;273.1154_50.7;277.1104_25.4;279.0909_10.6;281.1418_117.3;282.1473_17.4;283.0844_7.0;283.1224_6.5;291.1258_65.0;292.1264_7.9;293.1068_34.9;295.1188_17.4;297.0995_15.1;305.1055_15.7;306.1287_7.5;307.1581_12.1;309.1361_66.6;310.144_6.5;313.1323_13.3;317.1422_253.7;318.145_34.9;319.1196_15.5;322.1386_7.1;335.1526_999.0;336.1559_174.4;337.1541_17.4 40 74 977 977_CNP0027650 0.7826083125147473 0.8003520166983342 InChI=1S/C19H22O7/c1-6-5-8(20)15(23)18(3)9(6)11(21)16(24)19(4)10-7(2)13(26-17(10)25)12(22)14(18)19/h5,7,10,12-15,21-23H,1-4H3 696.0;1668.0;796.0;1156.0;960.0;1256.0;1056.0;1392.0;1492.0;1320.0;1256.0;1420.0;1156.0;1056.0;1044.0;1604.0;1256.0;1656.0;1404.0;960.0;1404.0;960.0;796.0;696.0;1592.0;1056.0;1060.0;1508.0;1592.0;1856.0;2120.0;808.0;708.0;1044.0;960.0 2 87.0442:[C]([C])[C]([C][O])[O];149.0584:C1([C])=[C]C([C]([C]([C])C1=[C])[O])=O;225.0795:[C]1([C])[C]2C(=O)O[C]1[C]([C]C2([C])C([C][O])=O)[O];243.0673:[C]1([C])[C]2C(=O)O[C]1[C]([C]3[C]([C])[C]=[C]C(C23[C])=O)[O];247.1012:C1([C])=[C]C([C](C2([C])C1=[C]C([C]([C])[C]2[C][O])=O)[O])=O;263.1314:C1([C])=[C]C([C]([C]([C])C1=C(C([C]([C])[C][C][C])=O)[O])[O])=O;264.1341:C1([C])=[C]C([C]([C]([C])C1=C(C([C]([C])[C][C][C])=O)[O])[O])=O;273.1154:[C]([C])C1=[C]C(C2([C])[C]3[C]([C])[C]([C]([C]2[C]1[C])[O])OC3=O)=O;274.073:[C]1([C])[C]2C(=O)O[C]1[C]([C]3C([C])([C]=[C]C(C23[C])=O)[C][O])[O];274.1198:[C]([C])C1=[C]C(C2([C])[C]3[C]([C])[C]([C]([C]2[C]1[C])[O])OC3=O)=O;275.0946:[C]1([C])[C]2C(=O)O[C]1[C]([C]3C([C])([C]=[C]C(C23[C])=O)[C][O])[O];277.1104:[C]1([C])[C]2C(=O)O[C]1[C]([C]3C([C])([C]=[C]C(C23[C])=O)[C][O])[O];279.0909:[C]12[C][C]([C]([C]3C([C])([C]=C(C(C13[C])=O)[O])[C][O])[O])OC2=O;281.1418:[C]1([C])[C]C2([C])[C]([C]([C]1)[O])C([C])([C]=C(C2=O)[O])[C]([C]=O)[O];283.0844:C([C])(=[C])C1=[C]C(C2([C])[C]3[C]([C])[C]([C]([C]2[C]1[C])[O])OC3=O)=O;283.1224:[C]([C])[C]1[C]([C]([C]([C])[C][O])C([C])([C]C(=O)O1)C([C][O])=O)[O];289.149:C1([C])=[C]C([C](C2([C])C1=C(C(C([C])([C][C]([C])[C])[C]2)=O)[O])[O])=O;291.1258:[C]([C])C1=C(C(C2([C])[C]3[C]([C])[C]([C]([C]2[C]1[C])[O])OC3=O)=O)[O];291.1659:C([C])(=[C])C1=C(C(C2([C])[C][C]([C])[C][C]([C]2C1([C])[C][O])[O])=O)[O];292.1264:[C]([C])C1=C(C(C2([C])[C]3[C]([C])[C]([C]([C]2[C]1[C])[O])OC3=O)=O)[O];293.1068:[C]1([C])[C]2C(=O)O[C]1[C]([C]3C([C])([C]=C(C(C23[C])=O)[O])[C][O])[O];295.1188:[C]1([C])[C]2C(=O)O[C]1[C]([C]3C([C])([C]=C(C(C23[C])=O)[O])[C][O])[O];297.0995:C1(=[C]C([C])([C]2[C]([C]OC([C]C2([C])C1=O)=O)[O])[C]([C]=O)[O])[O];305.1055:[C]1([C])[C]2C(=O)O[C]1[C]([C]3C([C])([C]=[C]C(C23[C])=O)[C]([C]=O)[O])[O];307.1581:C1([C])=[C]C([C](C([C])([C]1)[C]2[C]([C]3[C]([C])[C](C(=O)O3)[C]2[C])[O])[O])=O;309.1361:[C]1([C])[C]2C(=O)O[C]1[C]([C]3C([C])(C([C])=C(C(C23[C])=O)[O])[C][O])[O];309.1729:C([C])(=[C])C(=[C][O])C([C])([C]1[C]([C]2[C]([C])[C](C(=O)O2)[C]1[C])[O])[C][O];310.144:[C]1([C])[C]2C(=O)O[C]1[C]([C](C([C])([C]=[C][O])[C](C([C])=O)[O])[C]2[C])[O];313.1323:[C]1([C])[C]2C(=O)O[C]1[C]([C]([C]([C])[C]([C]=O)[O])C2([C])C([C][O])=O)[O];317.1422:C1([C])=[C]C([C](C2([C])C1=C(C(C3([C])[C][C]([C])[C][C]([C]23)[O])=O)[O])[O])=O;318.145:C1([C])=[C]C([C](C2([C])C1=C(C(C3([C])[C][C]([C])[C][C]([C]23)[O])=O)[O])[O])=O;319.1196:[C](=[C])C1=C(C(C2([C])[C]3[C]([C])[C]([C]([C]2C1([C])[C][O])[O])OC3=O)=O)[O];322.1386:[C]([C])C1=C(C(C2([C])[C]3[C]([C])[C]([C]([C]2C1([C])[C][O])[O])OC3=O)=O)[O];335.1526:C([C])(=[C])C1=C(C(C2([C])[C]3[C]([C])[C]([C]([C]2C1([C])[C][O])[O])OC3=O)=O)[O];336.1559:C([C])(=[C])C1=C(C(C2([C])[C]3[C]([C])[C]([C]([C]2C1([C])[C][O])[O])OC3=O)=O)[O] 362.136553044 CNP0181811 C19H22O7 87.0442:[C4H7O2]+;149.0584:[C9H7O2+H]+H+;225.0795:[C11H13O5]+;243.0673:[C14H13O4-2H]+;247.1012:[C14H14O4]+H+;263.1314:[C15H18O4]+H+;264.1341:[C15H18O4+H]+H+;273.1154:[C16H16O4]+H+;274.073:[C15H16O5-2H]+;274.1198:[C16H16O4+H]+H+;275.0946:[C15H16O5-H]+;277.1104:[C15H16O5]+H+;279.0909:[C14H15O6]+;281.1418:[C15H18O5+2H]+H+;283.0844:[C17H17O4-2H]+;283.1224:[C14H18O6]+H+;289.149:[C17H20O4]+H+;291.1258:[C16H19O5]+;291.1659:[C17H22O4]+H+;292.1264:[C16H19O5]+H+;293.1068:[C15H18O6-H]+;295.1188:[C15H18O6]+H+;297.0995:[C14H14O7+2H]+H+;305.1055:[C16H16O6]+H+;307.1581:[C17H21O5+H]+H+;309.1361:[C16H18O6+2H]+H+;309.1729:[C17H22O5+2H]+H+;310.144:[C16H19O6+2H]+H+;313.1323:[C15H18O7+2H]+H+;317.1422:[C18H22O5-H]+;318.145:[C18H22O5]+;319.1196:[C17H19O6]+;322.1386:[C17H21O6]+H+;335.1526:[C18H22O6]+H+;336.1559:[C18H22O6+H]+H+ UHFFFAOYSA PPKSFEYKHZBQGA 587.3529925521414 87.0442_7.0;149.0584_7.8;225.0795_7.5;243.0673_6.8;247.1012_10.0;263.1314_174.4;264.1341_13.5;273.1154_50.7;274.073_25.4;274.1198_7.8;275.0946_39.6;277.1104_25.4;279.0909_10.6;281.1418_117.3;283.0844_7.0;283.1224_6.5;289.149_6.3;291.1258_65.0;291.1659_12.4;292.1264_7.9;293.1068_34.9;295.1188_17.4;297.0995_15.1;305.1055_15.7;307.1581_12.1;309.1361_66.6;309.1729_17.4;310.144_6.5;313.1323_13.3;317.1422_253.7;318.145_34.9;319.1196_15.5;322.1386_7.1;335.1526_999.0;336.1559_174.4 35 74 977 977_CNP0181811 0.8337145676492329 0.7980230046538429 InChI=1S/C19H22O7/c1-7-4-9(20)14(23)17(2)8(7)5-10(21)19-6-25-18(3)13(19)16(24)26-15(18)11(22)12(17)19/h4,8,11-15,22-23H,5-6H2,1-3H3 696.0;1404.0;796.0;696.0;1256.0;1156.0;1516.0;1392.0;1492.0;1320.0;1256.0;1404.0;1156.0;1056.0;1044.0;1604.0;1256.0;1492.0;1404.0;960.0;1404.0;960.0;796.0;696.0;1756.0;1044.0;1404.0;1392.0;1604.0;1492.0;808.0;708.0;796.0;796.0 2 87.0442:[C]([C])([C][O])O[C];225.0795:C([C])(C12[C]OC3([C])[C]2C(=O)O[C]3[C]([C]1)[O])=O;243.0673:[C]1[C]C(C23[C]OC4([C])[C]3C(=O)O[C]4[C][C]2[C]1[C])=O;247.1012:[C]1[C]C(C23[C]OC4([C])[C]3C(=O)O[C]4[C][C]2[C]1[C])=O;259.0996:C1([C])=[C]C([C](C2([C])[C]1[C]C(C([C])([C]2)[C][C]=O)=O)[O])=O;263.1314:C1([C])=[C]C([C](C2([C])[C]1[C]C([C]([C]O[C][C])[C]2)=O)[O])=O;264.1341:C1([C])=[C]C([C](C2([C])[C]1[C]C([C]([C]O[C][C])[C]2)=O)[O])=O;273.1154:[C]([C])[C]1[C]C(C23[C]OC4([C])[C]3C(=O)O[C]4[C][C]2[C]1[C])=O;274.073:[C]1[C]C(C23[C]OC4([C])[C]3C(=O)O[C]4[C][C]2C1([C])[C][O])=O;274.1198:C([C])(=[C])[C]1[C]C([C]2[C]([C]([C]3[C]([C])[C]2C(=O)O3)[O])[C]1[C])=O;275.0946:[C]1[C]C(C23[C]OC4([C])[C]3C(=O)O[C]4[C][C]2C1([C])[C][O])=O;277.1104:[C]1[C]C(C23[C]OC4([C])[C]3C(=O)O[C]4[C][C]2C1([C])[C][O])=O;279.0909:[C]1[C]C(C23[C]OC4([C])[C]3C(=O)O[C]4[C]([C]2[C]1[C][O])[O])=O;281.1418:[C]1[C]C(C23[C]OC([C])([C]2)[C][C]([C]3C1([C])[C]([C]=O)[O])[O])=O;283.0844:C([C])(=[C])[C]1[C]C(C23[C]OC4([C])[C]3C(=O)O[C]4[C][C]2[C]1[C])=O;283.1224:C([C])(C1([C]OC2([C])[C]1C(=O)O[C]2[C][O])[C][C]([C])[C][O])=O;289.149:C1([C])=[C]C([C](C2([C])[C]1[C]C(C3([C]OC([C])([C]3)[C])[C]2)=O)[O])=O;291.1258:[C]([C])[C]1[C]C(C23[C]OC4([C])[C]3C(=O)O[C]4[C]([C]2[C]1[C])[O])=O;291.1659:C([C])(=[C])[C]1[C]C(C23[C]OC([C])([C]2)[C][C]([C]3C1([C])[C][O])[O])=O;292.1264:[C]([C])[C]1[C]C(C23[C]OC4([C])[C]3C(=O)O[C]4[C]([C]2[C]1[C])[O])=O;293.1068:[C]1[C]C(C23[C]OC4([C])[C]3C(=O)O[C]4[C]([C]2C1([C])[C][O])[O])=O;295.1188:[C]1[C]C(C23[C]OC4([C])[C]3C(=O)O[C]4[C]([C]2C1([C])[C][O])[O])=O;297.0995:[C]1([C]([C]2C3([C])[C](C(=O)O2)C1([C]O3)[C]=O)[O])[C]([C])[C]([C]=O)[O];305.1055:[C]1=[C]C([C](C([C])([C]1)[C]2[C]([C]3C4([C])[C](C(=O)O3)[C]2[C]O4)[O])[O])=O;307.1581:C([C])(=[C])[C]1[C]C(C23[C]OC([C])([C]2)[C]([C]([C]3C1([C])[C][O])[O])[O])=O;309.1361:C1([C])=[C]C([C](C([C])([C]1)[C][C]([C]2C([C])([C]C(=O)O2)O[C])[O])[O])=O;309.1729:C([C])(=[C])[C]1[C]C(C23[C]OC([C])([C]2)[C]([C]([C]3C1([C])[C][O])[O])[O])=O;310.144:C1([C])=[C]C([C](C([C])([C]1)[C][C]([C]2C([C])([C]C(=O)O2)O[C])[O])[O])=O;317.1422:C1([C])=[C]C([C](C2([C])[C]1[C]C(C34[C]OC([C])([C]3)[C][C]([C]24)[O])=O)[O])=O;318.145:C1([C])=[C]C([C](C2([C])[C]1[C]C(C34[C]OC([C])([C]3)[C][C]([C]24)[O])=O)[O])=O;319.1196:C1([C])=[C]C([C](C([C])([C]1)[C]2[C]([C]3C4([C])[C](C(=O)O3)[C]2[C]O4)[O])[O])=O;322.1386:C1([C])=[C]C([C](C([C])([C]1)[C]2[C]([C]3C4([C])[C](C(=O)O3)[C]2[C]O4)[O])[O])=O;335.1526:C([C])(=[C])[C]1[C]C(C23[C]OC4([C])[C]3C(=O)O[C]4[C]([C]2C1([C])[C][O])[O])=O;336.1559:C([C])(=[C])[C]1[C]C(C23[C]OC4([C])[C]3C(=O)O[C]4[C]([C]2C1([C])[C][O])[O])=O 362.136553044 CNP0142508 C19H22O7 87.0442:[C4H6O2]+H+;225.0795:[C11H12O5]+H+;243.0673:[C14H13O4-2H]+;247.1012:[C14H13O4+H]+H+;259.0996:[C15H16O4-H]+;263.1314:[C15H18O4]+H+;264.1341:[C15H18O4+H]+H+;273.1154:[C16H16O4]+H+;274.073:[C15H16O5-2H]+;274.1198:[C16H18O4]+;275.0946:[C15H16O5-H]+;277.1104:[C15H16O5]+H+;279.0909:[C14H15O6]+;281.1418:[C15H18O5+2H]+H+;283.0844:[C17H17O4-2H]+;283.1224:[C14H17O6+H]+H+;289.149:[C17H20O4]+H+;291.1258:[C16H19O5]+;291.1659:[C17H22O4]+H+;292.1264:[C16H19O5]+H+;293.1068:[C15H18O6-H]+;295.1188:[C15H18O6]+H+;297.0995:[C14H15O7+H]+H+;305.1055:[C16H17O6]+;307.1581:[C17H22O5]+H+;309.1361:[C16H20O6]+H+;309.1729:[C17H22O5+2H]+H+;310.144:[C16H20O6+H]+H+;317.1422:[C18H22O5-H]+;318.145:[C18H22O5]+;319.1196:[C17H20O6-H]+;322.1386:[C17H20O6+H]+H+;335.1526:[C18H22O6]+H+;336.1559:[C18H22O6+H]+H+ UHFFFAOYSA CVLVYBSPYHCGGU 585.6438043880819 87.0442_7.0;225.0795_7.5;243.0673_6.8;247.1012_10.0;259.0996_7.6;263.1314_174.4;264.1341_13.5;273.1154_50.7;274.073_25.4;274.1198_7.8;275.0946_39.6;277.1104_25.4;279.0909_10.6;281.1418_117.3;283.0844_7.0;283.1224_6.5;289.149_6.3;291.1258_65.0;291.1659_12.4;292.1264_7.9;293.1068_34.9;295.1188_17.4;297.0995_15.1;305.1055_15.7;307.1581_12.1;309.1361_66.6;309.1729_17.4;310.144_6.5;317.1422_253.7;318.145_34.9;319.1196_15.5;322.1386_7.1;335.1526_999.0;336.1559_174.4 34 74 977 977_CNP0142508 0.8504818629775583 0.7968269226401631 InChI=1S/C19H22O7/c1-8-4-12(21)26-17(8)18(3)6-11-19(7-20)10(5-13(22)25-11)9(2)14(23)15(24)16(18)19/h4,9-11,17,20,24H,5-7H2,1-3H3 1060.0;696.0;796.0;2020.0;1244.0;696.0;1408.0;708.0;1520.0;1420.0;1168.0;1268.0;1492.0;1056.0;1044.0;1156.0;1044.0;808.0;1056.0;1651.0;1604.0;1256.0;1156.0;1628.0;1256.0;808.0;708.0;796.0;1060.0;1520.0;808.0;708.0;808.0;808.0 2 87.0442:[C]([C])C([C][O])=O;149.0584:[C]([C])[C](C([C])([C])[C])OC([C])=O;221.0482:[C]12[C]C(=O)O[C]([C])C1([C][O])[C]=C(C([C]2)=O)[O];225.0795:[C]1([C])[C]2[C]C(=O)O[C]C2([C][O])[C]=C(C1=O)[O];243.0673:C1([C])=[C]C(=O)O[C]1C2([C])[C][C]3[C]([C][C]C(=O)O3)[C]2;247.1012:[C]1([C])[C]2[C]C(=O)O[C]3[C][C]([C])C(=C(C1=O)[O])C23[C];256.0619:C1([C])=[C]C(=O)O[C]1C2([C])[C][C]3C([C])([C][C]C(=O)O3)[C]2;257.0817:C1([C])=[C]C(=O)O[C]1C2([C])[C][C]3C([C])([C][C]C(=O)O3)[C]2;259.0996:[C]1([C])[C]2[C]C(=O)O[C]3[C]C([C])(C(=C(C1=O)[O])C23[C])[C];263.1314:[C]1([C])[C]2[C]C(=O)O[C]3[C]C([C])(C(=C(C1=O)[O])C23[C])[C];264.1341:C1([C])=[C]C(=O)O[C]1C([C])([C])[C]=C(C([C]([C])[C][C])=O)[O];273.1154:C1([C])=[C]C(=O)O[C]1C2([C])[C][C][C]3[C][C]([C])C(C(=C23)[O])=O;274.073:C1([C])=[C]C(=O)O[C]1C2([C])[C][C]3[C]([C][C]C(=O)O3)C2=[C][O];274.1198:C1([C])=[C]C(=O)O[C]1C2([C])[C][C][C]3[C][C]([C])C(C(=C23)[O])=O;275.0946:C1([C])=[C]C(=O)O[C]1C2([C])[C][C]3[C]([C][C]C(=O)O3)C2=[C][O];277.1104:[C]1([C])[C]2[C]C(=O)O[C]3[C]C([C])(C(=C(C1=O)[O])C23[C][O])[C];279.0909:[C]12[C]C(=O)O[C]3[C]C([C])(C(=C(C([C]1)=O)[O])C23[C][O])[C][O];281.1418:[C]1([C])[C]2[C][C]O[C]3[C]C([C])(C(=C(C1=O)[O])C23[C][O])[C][O];283.1224:[C]1([C])[C]C2([C][O])[C]([C]C([C])(C2=C(C1=O)[O])[C][O])O[C]=O;289.149:C([C])(=[C])[C]C1([C])[C][C]2[C]3[C]([C]C(=O)O2)[C]([C])C(C(=C13)[O])=O;291.1258:[C]1=[C]C(=O)O[C]1C2([C])[C][C]C3([C][O])[C][C]([C])C(C(=C23)[O])=O;291.1659:C([C])(=[C][C]=O)[C]C1([C])[C][C]C2([C][O])[C][C]([C])C(C(=C12)[O])=O;292.1264:[C]1=[C]C(=O)O[C]1C2([C])[C][C]C3([C][O])[C][C]([C])C(C(=C23)[O])=O;293.1068:[C]1([C])[C]2[C]C(=O)O[C]3[C]C([C])(C(=C(C1=O)[O])C23[C][O])[C][O];295.1188:[C]1([C])[C]2[C]C(=O)O[C]3[C]C([C])(C(=C(C1=O)[O])C23[C][O])[C][O];305.1055:C1([C])=[C]C(=O)O[C]1C2([C])[C][C]3C([C][O])([C][C]C(=O)O3)C2=[C][O];307.1581:C1([C])=[C]C(=O)O[C]1C2([C])[C][C]3C([C][O])([C]([C]C(=O)O3)[C][C])[C]2;309.1361:[C]1([C])[C]2[C]C(=O)O[C]3[C]C([C])(C(=C(C1=O)[O])C23[C][O])[C]([C])[O];317.1422:C([C])(=[C])[C]C1([C])[C][C]2C3([C][O])[C]([C]C(=O)O2)[C]([C])C(C(=C13)[O])=O;318.145:C([C])(=[C])[C]C1([C])[C][C]2C3([C][O])[C]([C]C(=O)O2)[C]([C])C(C(=C13)[O])=O;319.1196:C1([C])=[C]C(=O)O[C]1C2([C])[C][C](C3([C][O])[C][C]([C])C(C(=C23)[O])=O)[O];322.1386:C1([C])=[C]C(=O)O[C]1C2([C])[C][C](C3([C][O])[C][C]([C])C(C(=C23)[O])=O)[O];335.1526:C1([C])=[C]C(=O)O[C]1C2([C])[C][C]3C([C][O])([C]([C]C(=O)O3)[C][C])C2=[C][O];336.1559:C1([C])=[C]C(=O)O[C]1C2([C])[C][C]3C([C][O])([C]([C]C(=O)O3)[C][C])C2=[C][O] 362.136553044 CNP0208224 C19H22O7 87.0442:[C4H5O2+H]+H+;149.0584:[C9H10O2-H]+;221.0482:[C11H11O5-2H]+;225.0795:[C11H12O5]+H+;243.0673:[C14H12O4-H]+;247.1012:[C14H15O4]+;256.0619:[C15H14O4-2H]+;257.0817:[C15H14O4-H]+;259.0996:[C15H16O4-H]+;263.1314:[C15H16O4+2H]+H+;264.1341:[C15H18O4+H]+H+;273.1154:[C16H16O4]+H+;274.073:[C15H14O5]+;274.1198:[C16H16O4+H]+H+;275.0946:[C15H14O5]+H+;277.1104:[C15H18O5-H]+;279.0909:[C14H15O6]+;281.1418:[C15H18O5+2H]+H+;283.1224:[C14H16O6+2H]+H+;289.149:[C17H18O4+2H]+H+;291.1258:[C16H17O5+H]+H+;291.1659:[C17H20O4+2H]+H+;292.1264:[C16H17O5+2H]+H+;293.1068:[C15H18O6-H]+;295.1188:[C15H18O6]+H+;305.1055:[C16H18O6-H]+;307.1581:[C17H21O5+H]+H+;309.1361:[C16H18O6+2H]+H+;317.1422:[C18H22O5-H]+;318.145:[C18H22O5]+;319.1196:[C17H20O6-H]+;322.1386:[C17H20O6+H]+H+;335.1526:[C18H22O6]+H+;336.1559:[C18H22O6+H]+H+ UHFFFAOYSA SRNFRTSVHROPLE 584.7660376861614 87.0442_7.0;149.0584_7.8;221.0482_13.8;225.0795_7.5;243.0673_6.8;247.1012_10.0;256.0619_12.8;257.0817_23.8;259.0996_7.6;263.1314_174.4;264.1341_13.5;273.1154_50.7;274.073_25.4;274.1198_7.8;275.0946_39.6;277.1104_25.4;279.0909_10.6;281.1418_117.3;283.1224_6.5;289.149_6.3;291.1258_65.0;291.1659_12.4;292.1264_7.9;293.1068_34.9;295.1188_17.4;305.1055_15.7;307.1581_12.1;309.1361_66.6;317.1422_253.7;318.145_34.9;319.1196_15.5;322.1386_7.1;335.1526_999.0;336.1559_174.4 34 74 977 977_CNP0208224 0.8675752103560002 0.7959473101983078 InChI=1S/C20H18N4O3/c1-12-21-17-7-6-13(25)10-15(17)20(27)24(12)11-19(26)22-16-4-3-5-18-14(16)8-9-23(18)2/h3-10,25H,11H2,1-2H3,(H,22,26) 653.0;753.0;2242.0;1730.0;2342.0;958.0;1115.0;1018.0;1684.0;1466.0;1672.0;1324.0;1366.0;2077.0;1977.0;1061.0;1324.0;1224.0;1324.0;2648.0;1784.0;1684.0;1584.0;1529.0;1977.0;2077.0;1224.0;2141.0;1684.0;1784.0;1324.0;1224.0;1934.0;1070.0;1170.0;1977.0;1324.0;1977.0;2549.0;1013.0;1113.0;958.0;1158.0 2 91.054:[c]1[c][c][c]c([c])[c]1;113.0748:[c]([C])n[C]C(=N[c])[O];149.0584:[c]1[c]c([c]c([c]1)c(n[C])=O)[O];225.0795:[c]1[c][c]c2c([c][c]n2)c1N=C([C]nc([C])[n])[O];227.1099:[c]1[c][c]c2c([c][c]n2[C])c1N=C([C]n[c][C])[O];238.0512:[c]1[c][c][c]c2c1nc([C])n([C]C(=N[c][c])[O])c2=O;239.0628:[c]1[c][c]c2c([c][c]n2)c1N=C([C]n([c][C])c=O)[O];241.0383:[c]1[c]c([c]c2c1n[c]n([C]C(=N[c][c])[O])c2=O)[O];243.0673:[c]1[c]c([c]c2c1nc([C])n([C]C(=N[c])[O])c2=O)[O];243.0893:[c]1[c][c]c2c([c][c]n2)c1N=C([C]n([c][C])c=O)[O];245.1204:[c]([c])[c]N=C([C]nc([C])nc1[c][c]c([c][c]1)[O])[O];246.1242:[c]1[c]c(c([c])N=C([C]n(c([C])[n])c=O)[O])[c]n1[C];255.1055:[c]1[c][c]c2c([c][c]n2[C])c1N=C([C]n([c][C])c=O)[O];256.0619:[c]1[c]c([c]c2c1nc([C])n([C]C(=N[c][c])[O])c2=O)[O];257.0817:[c]1[c]c([c]c2c1nc([C])n([C]C(=N[c][c])[O])c2=O)[O];259.0996:[c]1[c]c([c]c2c1nc([C])n([C]C(=N[c][c])[O])c2=O)[O];273.1154:[c]([c][c])[c]N=C([C]n1c([C])nc([c])c([c][c][O])c1=O)[O];274.073:[c]1[c][c]c2c([c][c]n2[C])c1N=[C][C]n3c([C])n[c][c]c3=O;275.0946:[c]1[c][c]c2c([c][c]n2[C])c1N=[C][C]n3c([C])n[c][c]c3=O;277.1104:[c]1[c][c]c2c([c][c]n2[C])c1N=[C][C]n3c([C])n[c][c]c3=O;279.0909:[c]1[c][c]c2c([c][c]n2)c1N=C([C]n3c([C])n[c][c]c3=O)[O];281.1418:[c]1[c][c]c2c([c][c]n2[C])c1N=C([C]nc([C])nc([c])[c])[O];282.1473:[c]1[c][c]c2c([c][c]n2[C])c1N=C([C]nc([C])nc([c])[c])[O];283.0844:[c]([c][c])[c]N=C([C]n1c([C])nc2[c][c]c([c]c2c1=O)[O])[O];283.1224:[c]([c])c1c([c][c]n1[C])c([c])N=C([C]n(c([C])[n])c([c])=O)[O];291.1258:[c]1[c][c]c2c([c][c]n2[C])c1N=[C][C]n3c([C])nc([c])[c]c3=O;292.1264:[c]1[c][c]c2c([c][c]n2[C])c1N=[C][C]n3c([C])nc([c])[c]c3=O;293.1068:[c]1[c][c]c2c([c][c]n2[C])c1N=C([C]n3c([C])n[c][c]c3=O)[O];295.1188:[c]1[c][c]c2c([c][c]n2[C])c1N=C([C]n3c([C])n[c][c]c3=O)[O];297.0995:[c]1[c]c([c]c([c]1)c(n[C]C(=Nc([c])c2[c][c]n([C])[c]2)[O])=O)[O];305.1055:[c]1[c][c]c2c([c][c]n2[C])c1N=C([C]nc(c3[c][c][c][c][c]3)=O)[O];306.1287:[c]1[c][c]c2c([c][c]n2[C])c1N=C([C]nc(c3[c][c][c][c][c]3)=O)[O];307.1581:[c]1[c][c]c2c([c][c]n2[C])c1N=C([C]nc([C])nc([c][c])[c][c])[O];309.1361:[c]1[c][c]c2c([c][c]n2[C])c1N=C([C]n3c([C])nc([c])[c]c3=O)[O];310.144:[c]1[c]c([c][c]c1nc([C])n[C]C(=Nc([c])c2[c][c]n([C])[c]2)[O])[O];313.1323:[c]1[c]c([c]c2c1nc([C])n([C]C(=N[c][c][c][c]n[C])[O])c2=O)[O];317.1422:[c]1[c][c]c2c([c][c]n2[C])c1N=C([C]nc([C])nc3[c][c][c][c][c]3)[O];318.145:[c]1[c][c]c2c([c][c]n2[C])c1N=C([C]nc([C])nc3[c][c][c][c][c]3)[O];319.1196:[c]1[c][c]c2c([c][c]n2)c1N=C([C]nc([C])nc3[c][c]c([c][c]3)[O])[O];322.1386:[c]1[c][c]c2c([c][c]n2)c1N=C([C]nc([C])nc3[c][c]c([c][c]3)[O])[O];335.1526:[c]1[c][c]c2c([c][c]n2[C])c1N=C([C]nc([C])nc3[c][c]c([c][c]3)[O])[O];336.1559:[c]1[c][c]c2c([c][c]n2[C])c1N=C([C]nc([C])nc3[c][c]c([c][c]3)[O])[O];337.1541:[c]1[c]c([c]c([c]1)c(n([C]C(=Nc([c])c2[c][c]n([C])c2[c])[O])[c][C])=O)[O] 362.137890436 CNP0399089 C20H18N4O3 91.054:[C7H4+2H]+H+;113.0748:[C5H6N2O+2H]+H+;149.0584:[C8H6NO2]+H+;225.0795:[C12H11N4O-2H]+;227.1099:[C13H14N3O-H]+;238.0512:[C13H9N3O2-H]+;239.0628:[C13H11N3O2-2H]+;241.0383:[C12H8N3O3-H]+;243.0673:[C12H10N3O3-H]+;243.0893:[C13H11N3O2+H]+H+;245.1204:[C13H12N3O2+2H]+H+;246.1242:[C12H12N4O2+H]+H+;255.1055:[C14H14N3O2-H]+;256.0619:[C13H11N3O3-H]+;257.0817:[C13H11N3O3]+;259.0996:[C13H11N3O3+H]+H+;273.1154:[C14H12N3O3+2H]+H+;274.073:[C16H12N4O-2H]+;275.0946:[C16H12N4O-H]+;277.1104:[C16H12N4O]+H+;279.0909:[C15H11N4O2]+;281.1418:[C16H15N4O+H]+H+;282.1473:[C16H15N4O+2H]+H+;283.0844:[C15H13N3O3]+;283.1224:[C15H14N4O2]+H+;291.1258:[C17H13N4O+H]+H+;292.1264:[C17H13N4O+2H]+H+;293.1068:[C16H14N4O2-H]+;295.1188:[C16H14N4O2]+H+;297.0995:[C16H13N3O3+H]+H+;305.1055:[C18H13N3O2+H]+H+;306.1287:[C18H13N3O2+2H]+H+;307.1581:[C18H17N4O+H]+H+;309.1361:[C17H15N4O2+H]+H+;310.144:[C17H16N4O2+H]+H+;313.1323:[C16H15N4O3+H]+H+;317.1422:[C19H16N4O]+H+;318.145:[C19H16N4O+H]+H+;319.1196:[C18H15N4O2]+;322.1386:[C18H15N4O2+2H]+H+;335.1526:[C19H18N4O2]+H+;336.1559:[C19H18N4O2+H]+H+;337.1541:[C19H17N3O3+H]+H+ UHFFFAOYSA QGVZVIQICSXTBW 584.1205179782945 91.054_9.2;113.0748_6.5;149.0584_7.8;225.0795_7.5;227.1099_17.4;238.0512_25.4;239.0628_7.1;241.0383_9.7;243.0673_6.8;243.0893_6.3;245.1204_126.9;246.1242_17.4;255.1055_14.0;256.0619_12.8;257.0817_23.8;259.0996_7.6;273.1154_50.7;274.073_25.4;275.0946_39.6;277.1104_25.4;279.0909_10.6;281.1418_117.3;282.1473_17.4;283.0844_7.0;283.1224_6.5;291.1258_65.0;292.1264_7.9;293.1068_34.9;295.1188_17.4;297.0995_15.1;305.1055_15.7;306.1287_7.5;307.1581_12.1;309.1361_66.6;310.144_6.5;313.1323_13.3;317.1422_253.7;318.145_34.9;319.1196_15.5;322.1386_7.1;335.1526_999.0;336.1559_174.4;337.1541_17.4 43 74 977 977_CNP0399089 0.7768240546482597 0.7952928472300724 InChI=1S/C20H18N4O3/c1-12-20(27)24(17-5-3-2-4-15(17)19(26)22-12)11-18(25)23-14-7-6-13-8-9-21-16(13)10-14/h2-10,12,21H,11H2,1H3,(H,22,26)(H,23,25) 653.0;1423.0;753.0;2242.0;1730.0;1366.0;970.0;1070.0;1784.0;1684.0;1772.0;1213.0;610.0;710.0;2077.0;305.0;1684.0;1572.0;1324.0;1224.0;1324.0;2122.0;1201.0;1156.0;1539.0;1584.0;1324.0;1877.0;1170.0;796.0;1784.0;1224.0;710.0;1101.0;1877.0;1977.0;2241.0;1013.0;1113.0;653.0;1201.0 2 87.0442:[C]([C])(C([N])=O)[N];91.054:[c]1[c]c([c])[c][c][c]1;149.0584:[c]1[c][c]c(c([c]1)[N][C]=O)[C][O];225.0795:[c]1[c]c2[c][c]nc2[c]c1N=[C][C][N]C([C][C])=O;227.1099:[c]1[c]c2[c][c]nc2[c]c1N=[C][C][N]C([C][C])=O;238.0512:[c]1[c][c]c2c([c]1)N([C][C]=N[c])C([C]([C])N=C2[O])=O;239.0628:[c]1[c][c]c2c([c]1)N([C][C]=N[c])C([C]([C])N=C2[O])=O;241.0383:[c]1[c][c]c2c([c]1)N([C]C(=N[c])[O])C([C]N=C2[O])=O;243.0673:[c]1[c][c][c]c([c]1)[N][C][C]=Nc2[c][c]c3[c][c]nc3[c]2;243.0893:[c]1[c]c2[c][c]nc2[c]c1N=C([C][N]C([C][C])=O)[O];245.1204:[c]1[c]c2[c][c]nc2[c]c1N=C([C][N]C([C][C])=O)[O];246.1242:[c]1[c][c]c(c([c]1)[N][C]C(=N[c][c])[O])C(=N[C][C])[O];247.1012:[c]1[c][c]c2c([c]1)N([C]C(=[N])[O])C([C]([C])N=C2[O])=O;255.1055:[c]1[c][c]c2c([c]1)N([C][C]=N[c][c])C([C]([C])N=C2[O])=O;256.0619:[c]1[c][c]c2c([c]1)N([C]C(=N[c][c])[O])C([C]N=C2[O])=O;257.0817:[c]1[c][c]c2c([c]1)N([C]C(=N[c])[O])C([C]([C])N=C2[O])=O;259.0996:[c]1[c][c]c2c([c]1)N([C]C(=N[c])[O])C([C]([C])N=C2[O])=O;273.1154:[c]1[c][c]c2c([c]1)N([C]C(=N[c][c])[O])C([C]([C])N=C2[O])=O;274.073:[c]1[c][c][c]c([c]1)N([C]C(=Nc2[c][c]c([c][c])[c][c]2)[O])[C]=O;274.1198:[c]1[c]c2[c][c]nc2[c]c1N=C([C][N]C([C]N=[C][O])=O)[O];275.0946:[c]1[c][c][c]c([c]1)N([C][C]=Nc2[c][c]c3[c][c]nc3[c]2)[C]=O;277.1104:[c]1[c][c][c]c([c]1)N([C]C(=Nc2[c][c]c3[c][c]nc3[c]2)[O])[C];279.0909:[c]1[c][c]c2c([c]1)N([C][C]=Nc([c][c])[c])C([C]([C])N=C2[O])=O;283.0844:[c]1[c][c]c2c([c]1)N([C]C(=Nc([c])[c])[O])C([C]([C])N=C2[O])=O;283.1224:[c]1[c]c2[c][c]nc2[c]c1N=C([C][N][c][c]C(=N[C][C])[O])[O];291.1258:[c]1[c][c]c(c([c]1)[N][C][C]=Nc2[c][c]c3[c][c]nc3[c]2)C(=[N])[O];293.1068:[c]1[c][c][c]c([c]1)N([C]C(=Nc2[c][c]c3[c][c]nc3[c]2)[O])[C]=O;295.1188:[c]1[c]c2[c][c]nc2[c]c1N=[C][C]N3[c][c]C(=N[C]([C])C3=O)[O];297.0995:[c]1[c][c]c2c([c]1)N([C]C(=Nc([c][c])[c])[O])C([C]([C])N=C2[O])=O;305.1055:[c]1[c][c]c(c([c]1)[N][C]C(=Nc2[c][c]c3[c][c]nc3[c]2)[O])C(=[N])[O];306.1287:[c]1[c][c][c]c([c]1)N([C]C(=Nc2[c][c]c3[c][c]nc3[c]2)[O])C([C])=O;309.1361:[c]([c])c([c]C(=N[C][C])[O])[N][C]C(=Nc1[c][c]c2[c][c]nc2[c]1)[O];310.144:[c]([c])c([c]C(=N[C][C])[O])[N][C]C(=Nc1[c][c]c2[c][c]nc2[c]1)[O];313.1323:[c]1[c]c2[c][c]nc2[c]c1N=C([C][N]C([C]([C])N=C([c][c])[O])=O)[O];317.1422:[c]1[c][c]c(c([c]1)[N][C][C]=Nc2[c][c]c3[c][c]nc3[c]2)C(=N[C][C])[O];318.145:[c]1[c][c]c(c([c]1)[N][C][C]=Nc2[c][c]c3[c][c]nc3[c]2)C(=N[C][C])[O];319.1196:[c]1[c][c][c]c([c]1)N([C]C(=Nc2[c][c]c3[c][c]nc3[c]2)[O])C([C][C])=O;322.1386:[c]1[c][c]c(c([c]1)[N][C]C(=Nc2[c][c]c3[c][c]nc3[c]2)[O])C(=N[C])[O];335.1526:[c]1[c][c]c(c([c]1)[N][C]C(=Nc2[c][c]c3[c][c]nc3[c]2)[O])C(=N[C][C])[O];336.1559:[c]1[c][c]c(c([c]1)[N][C]C(=Nc2[c][c]c3[c][c]nc3[c]2)[O])C(=N[C][C])[O];337.1541:[c]([c])c(c([c])[C][O])N([C]C(=Nc1[c][c]c2[c][c]nc2[c]1)[O])C([C][C])=O 362.137890436 CNP0282507 C20H18N4O3 87.0442:[C3H4N2O+2H]+H+;91.054:[C7H4+2H]+H+;149.0584:[C8H5NO2+H]+H+;225.0795:[C13H11N3O]+;227.1099:[C13H11N3O+H]+H+;238.0512:[C13H10N3O2-2H]+;239.0628:[C13H10N3O2-H]+;241.0383:[C12H9N3O3-2H]+;243.0673:[C16H11N3-2H]+;243.0893:[C13H13N3O2]+;245.1204:[C13H13N3O2+H]+H+;246.1242:[C13H13N3O2+2H]+H+;247.1012:[C12H12N3O3]+H+;255.1055:[C14H11N3O2+H]+H+;256.0619:[C13H10N3O3]+;257.0817:[C13H12N3O3-H]+;259.0996:[C13H12N3O3]+H+;273.1154:[C14H13N3O3+H]+H+;274.073:[C17H12N2O2-2H]+;274.1198:[C13H11N4O3+2H]+H+;275.0946:[C17H11N3O+H]+H+;277.1104:[C17H13N3O+H]+H+;279.0909:[C16H13N3O2]+;283.0844:[C15H14N3O3-H]+;283.1224:[C15H14N4O2]+H+;291.1258:[C17H12N4O+2H]+H+;293.1068:[C17H13N3O2+H]+H+;295.1188:[C16H12N4O2+2H]+H+;297.0995:[C16H15N3O3]+;305.1055:[C17H14N4O2-H]+;306.1287:[C18H14N3O2+H]+H+;309.1361:[C17H16N4O2]+H+;310.144:[C17H16N4O2+H]+H+;313.1323:[C16H15N4O3+H]+H+;317.1422:[C19H16N4O]+H+;318.145:[C19H16N4O+H]+H+;319.1196:[C19H17N3O2]+;322.1386:[C18H15N4O2+2H]+H+;335.1526:[C19H18N4O2]+H+;336.1559:[C19H18N4O2+H]+H+;337.1541:[C19H17N3O3+H]+H+ UHFFFAOYSA WVXXMJNSJKMIDT 583.6402283371273 87.0442_7.0;91.054_9.2;149.0584_7.8;225.0795_7.5;227.1099_17.4;238.0512_25.4;239.0628_7.1;241.0383_9.7;243.0673_6.8;243.0893_6.3;245.1204_126.9;246.1242_17.4;247.1012_10.0;255.1055_14.0;256.0619_12.8;257.0817_23.8;259.0996_7.6;273.1154_50.7;274.073_25.4;274.1198_7.8;275.0946_39.6;277.1104_25.4;279.0909_10.6;283.0844_7.0;283.1224_6.5;291.1258_65.0;293.1068_34.9;295.1188_17.4;297.0995_15.1;305.1055_15.7;306.1287_7.5;309.1361_66.6;310.144_6.5;313.1323_13.3;317.1422_253.7;318.145_34.9;319.1196_15.5;322.1386_7.1;335.1526_999.0;336.1559_174.4;337.1541_17.4 41 74 977 977_CNP0282507 0.778393796286999 0.7852824534217846 InChI=1S/C19H22O7/c1-6(2)11-9-7(5-8(20)24-11)18(3)14-12(10(9)21)26-17(23)19(14,4)15(22)13-16(18)25-13/h5-6,10,12-16,21-22H,1-4H3 708.0;1404.0;808.0;1156.0;796.0;1520.0;1504.0;1404.0;1420.0;1492.0;1392.0;1492.0;1156.0;1144.0;1256.0;1044.0;1144.0;1056.0;1404.0;1404.0;696.0;1604.0;796.0;1072.0;1404.0;1156.0;1044.0;1072.0;1404.0;1404.0;808.0;708.0;796.0;796.0 2 87.0442:[C]([C][O])([C][C])[O];149.0584:[C]([C])([C])c1c([c][c]c(=O)o1)[C];225.0795:[C]1([C][O])[C]2[C]([C])[C]3[C]([C](C2([C])C(=O)O1)[O])O3;243.0673:c1([c])[c][C][C]2[C]3C1([C])[C]4[C]([C](C3([C])C(=O)O2)[O])O4;245.1204:[C]([C])([C])c1c2c([c]c(=O)o1)[C]([C])[C]([C][C]2[O])[C][C];246.1242:[C]([C])([C])c1c2c([c]c(=O)o1)[C]([C])[C]([C][C]2[O])[C][C];247.1012:c1([c])[c][C][C]2[C]3C1([C])[C]4[C]([C](C3([C])C(=O)O2)[O])O4;259.0996:[C]([C])([C])c1[c]c([c]c(=O)o1)[C]([C])[C]2[C]OC([C]2[C])=O;263.1314:[C]([C])([C])c1[c]c([c]c(=O)o1)[C]([C])[C]2[C]([C]([C][C])[O])O2;264.1341:[C]([C])([C])c1[c]c([c]c(=O)o1)[C]([C])[C]2[C]([C]([C][C])[O])O2;273.1154:[C]([C])([C])c1c2c([c]c(=O)o1)[C]([C])[C]3[C]([C]2)OC([C]3[C])=O;274.073:[C]([C])c1c2c([c]c(=O)o1)[C]([C])[C]3[C]([C]2[O])OC([C]3[C])=O;274.1198:[C]([C])([C])c1c2c([c]c(=O)o1)[C]([C])[C]3[C]([C]2)OC([C]3[C])=O;275.0946:[C]([C])c1c2c([c]c(=O)o1)[C]([C])[C]3[C]([C]2[O])OC([C]3[C])=O;277.1104:[C]([C])c1c2c([c]c(=O)o1)[C]([C])[C]3[C]([C]2[O])OC([C]3[C])=O;279.0909:[c]([c]c=O)C1([C])[C]2[C]([C][O])OC(C2([C])[C]([C]3[C]1O3)[O])=O;283.1224:[C]([C])([C])c([c][C]([C]1[C]C([C])([C]([C]2[C]O2)[O])C(=O)O1)[O])o;289.149:[C]([C])([C])c1[c]c([c]c(=O)o1)C2([C])[C]([C])[C]([C])[C]([C]3[C]2O3)[O];291.1258:[C]([C])([C])c1c2c([c]c(=O)o1)[C]([C])[C]3[C]([C]2[O])OC([C]3[C])=O;291.1659:[C]([C])([C])c1[c]c([c]c(=O)o1)C2([C])[C]([C])[C]([C])[C]([C]3[C]2O3)[O];292.1264:[C]([C])([C])c1c2c([c]c(=O)o1)[C]([C])[C]3[C]([C]2[O])OC([C]3[C])=O;293.1068:c1([c]c=O)[c][C]([C]2[C]3C1([C])[C]4[C]([C](C3([C])C(=O)O2)[O])O4)[O];295.1188:[C]([C])([C])c1c(c([c]c(=O)o1)[C]([C])[C]2[C]([C][O])O2)[C]([C][O])[O];297.0995:[c]([c]c(=O)o)C1([C])[C]2[C]([C][O])OC(C2([C])[C]([C]3[C]1O3)[O])=O;305.1055:[C]([C])c1c2c([c]c(=O)o1)[C]([C])[C]3[C]([C]2[O])OC(C3([C])[C][O])=O;307.1581:[C]([C])([C])[c]c1[c]C2([C])[C]3[C]([C]1[O])OC(C3([C])[C]([C]4[C]2O4)[O])=O;309.1361:[C]([C])([C])c([c][C]([C]OC(C1([C])[C][C]([C])[C]2[C]([C]1[O])O2)=O)[O])o;310.144:[C]([C])([C])c([c][C]([C]OC(C1([C])[C][C]([C])[C]2[C]([C]1[O])O2)=O)[O])o;317.1422:[C]([C])([C])[c]c1c([c])C2([C])[C]3[C]([C]1[O])OC(C3([C])[C]([C]4[C]2O4)[O])=O;318.145:[C]([C])([C])[c]c1c([c])C2([C])[C]3[C]([C]1[O])OC(C3([C])[C]([C]4[C]2O4)[O])=O;319.1196:[C]([C])([C])c1c2c([c]c(=O)o1)[C]([C])[C]3[C]([C]2[O])OC(C3([C])[C][O])=O;322.1386:[C]([C])([C])c1c2c([c]c(=O)o1)[C]([C])[C]3[C]([C]2[O])OC(C3([C])[C][O])=O;335.1526:[C]([C])([C])c(c1c([c])C2([C])[C]3[C]([C]1[O])OC(C3([C])[C]([C]4[C]2O4)[O])=O)o;336.1559:[C]([C])([C])c(c1c([c])C2([C])[C]3[C]([C]1[O])OC(C3([C])[C]([C]4[C]2O4)[O])=O)o 362.136553044 CNP0115544 C19H22O7 87.0442:[C4H6O2]+H+;149.0584:[C9H7O2+H]+H+;225.0795:[C11H14O5-H]+;243.0673:[C14H13O4-2H]+;245.1204:[C15H18O3-H]+;246.1242:[C15H18O3]+;247.1012:[C14H13O4+H]+H+;259.0996:[C15H16O4-H]+;263.1314:[C15H18O4]+H+;264.1341:[C15H18O4+H]+H+;273.1154:[C16H15O4+H]+H+;274.073:[C15H15O5-H]+;274.1198:[C16H15O4+2H]+H+;275.0946:[C15H15O5]+;277.1104:[C15H15O5+H]+H+;279.0909:[C14H15O6]+;283.1224:[C14H18O6]+H+;289.149:[C17H20O4]+H+;291.1258:[C16H18O5]+H+;291.1659:[C17H20O4+2H]+H+;292.1264:[C16H18O5+H]+H+;293.1068:[C15H15O6+H]+H+;295.1188:[C15H18O6]+H+;297.0995:[C14H15O7+H]+H+;305.1055:[C16H17O6]+;307.1581:[C17H21O5+H]+H+;309.1361:[C16H21O6]+;310.144:[C16H21O6]+H+;317.1422:[C18H22O5-H]+;318.145:[C18H22O5]+;319.1196:[C17H20O6-H]+;322.1386:[C17H20O6+H]+H+;335.1526:[C18H22O6]+H+;336.1559:[C18H22O6+H]+H+ UHFFFAOYSA DGNOPGIIPQKNHD 576.2939174173667 87.0442_7.0;149.0584_7.8;225.0795_7.5;243.0673_6.8;245.1204_126.9;246.1242_17.4;247.1012_10.0;259.0996_7.6;263.1314_174.4;264.1341_13.5;273.1154_50.7;274.073_25.4;274.1198_7.8;275.0946_39.6;277.1104_25.4;279.0909_10.6;283.1224_6.5;289.149_6.3;291.1258_65.0;291.1659_12.4;292.1264_7.9;293.1068_34.9;295.1188_17.4;297.0995_15.1;305.1055_15.7;307.1581_12.1;309.1361_66.6;310.144_6.5;317.1422_253.7;318.145_34.9;319.1196_15.5;322.1386_7.1;335.1526_999.0;336.1559_174.4 34 74 977 977_CNP0115544 0.7729763951563335 0.781912569788832 InChI=1S/C20H18N4O3/c25-18(22-15-7-6-14-8-9-21-16(14)10-15)11-17-19(26)24(20(27)23-17)12-13-4-2-1-3-5-13/h1-10,17,21H,11-12H2,(H,22,25)(H,23,27) 653.0;1423.0;753.0;305.0;2242.0;1834.0;970.0;970.0;1730.0;1530.0;958.0;1158.0;1158.0;305.0;1684.0;710.0;610.0;710.0;1324.0;1466.0;1935.0;1584.0;2035.0;1324.0;1877.0;1835.0;1835.0;1584.0;1784.0;1224.0;1584.0;1785.0;2036.0;1877.0;1977.0;2548.0;1013.0;1113.0;610.0;1877.0 2 87.0442:[C]([C][C][O])[C]=O;91.054:[c]1[c][c][c]c([c]1)[C];149.0584:[c]([c])c([c])N=C([C][C][C]=O)[O];238.0512:[c]1[c]c2[c][c]nc2[c]c1N=[C][C][C]([C]=O)N=[C][O];239.0628:[c]1[c]c2[c][c]nc2[c]c1N=[C][C][C]([C]=O)N=[C][O];241.0383:[c]1[c]c([c])[c][c]c1N=C([C][C]2C([N]C(=N2)[O])=O)[O];243.0673:[c]1[c]c([c])[c][c]c1N=C([C][C]2C([N]C(=N2)[O])=O)[O];243.0893:[c]1[c]c2[c][c]nc2[c]c1N=C([C][C]C([N][C])=O)[O];245.1204:[c]1[c]c2[c][c]nc2[c]c1N=C([C][C]C([N][C])=O)[O];246.1242:[c]1[c]c2[c][c]nc2[c]c1N=C([C][C]N=C([N])[O])[O];247.1012:[c]1[c][c][c]c([c]1)[C]N2C([C]([C]C(=[N])[O])N=C2[O])=O;255.1055:[c]1[c][c][c]c([c]1)[C]N2C([C]([C][C]=N[c][c])N=C2[O])=O;256.0619:[c]1[c]c2[c][c]nc2[c]c1N=C([C][C]([C]=O)N=[C][O])[O];257.0817:[c]1[c]c2[c][c]nc2[c]c1N=C([C][C]([C]=O)N=[C][O])[O];259.0996:[c]1[c]c2[c][c]nc2[c]c1N=C([C][C]([C]=O)N=[C][O])[O];273.1154:[c]1[c][c][c]c([c]1)[C]N2C([C]([C]C(=N[c][c])[O])N=C2[O])=O;274.1198:[c]1[c]c2[c][c]nc2[c]c1N=C([C][C]C(N([C])[C][O])=O)[O];277.1104:[c]1[c][c][c]c([c]1)[C][N]C([C][C]C(=Nc2[c][c][c][c][c]2)[O])=O;279.0909:[c]1[c]c2[c][c]nc2[c]c1N=[C][C][C]3C(N([C][c])C(=N3)[O])=O;281.1418:[c]1[c][c][c]c([c]1)[C][N]C([C][C]C(=Nc2[c][c][c][c][c]2)[O])=O;283.0844:[c]1[c][c][c]c([c]1)[C]N2C([C]([C]C(=Nc([c])[c])[O])N=C2[O])=O;283.1224:[c]1[c]c2[c][c]nc2[c]c1N=C([C][C]N=C([N][C][c][c])[O])[O];291.1258:[c]1[c][c][c]c([c]1)[C][N]C([C][C]C(=Nc2[c][c]c([c])[c][c]2)[O])=O;292.1264:[c]1[c][c][c]c([c]1)[C][N]C([C][C]C(=Nc2[c][c]c([c])[c][c]2)[O])=O;293.1068:[c]1[c]c2[c][c]nc2[c]c1N=[C][C][C]3C(N([C][c][c])C(=N3)[O])=O;295.1188:[c]1[c]c2[c][c]nc2[c]c1N=[C][C][C]3C(N([C][c][c])C(=N3)[O])=O;297.0995:[c]1[c]c2[c][c]nc2[c]c1N=C([C][C]3C(N([C][c])C(=N3)[O])=O)[O];305.1055:[c]([c])[c][C]N1C([C]([C][C]=Nc2[c][c]c3[c][c]nc3[c]2)N=C1[O])=O;306.1287:[c]1[c][c][c]c([c]1)[C]N2C([C]([C][C]=Nc3[c][c][c][c][c]3)N=C2[O])=O;307.1581:[c]1[c][c][c]c([c]1)[C][N]C([C][C]C(=Nc2[c][c]c([c][c])[c][c]2)[O])=O;309.1361:[c]([c])c([c])[C][N]C(=N[C][C]C(=Nc1[c][c]c2[c][c]nc2[c]1)[O])[O];310.144:[c]([c])c([c])[C][N]C(=N[C][C]C(=Nc1[c][c]c2[c][c]nc2[c]1)[O])[O];313.1323:[c]([c])[c]c([c][c])[C]N1C([C]([C]C(=N[c][c][c]n[c])[O])N=C1[O])=O;317.1422:[c]1[c][c][c]c([c]1)[C][N]C(=N[C][C][C]=Nc2[c][c]c3[c][c]nc3[c]2)[O];318.145:[c]1[c][c][c]c([c]1)[C][N]C(=N[C][C][C]=Nc2[c][c]c3[c][c]nc3[c]2)[O];319.1196:[c]1[c][c][c]c([c]1)[C][N]C([C][C]C(=Nc2[c][c]c3[c][c]nc3[c]2)[O])=O;322.1386:[c]([c])c([c][c])[C][N]C(=N[C][C]C(=Nc1[c][c]c2[c][c]nc2[c]1)[O])[O];335.1526:[c]1[c][c][c]c([c]1)[C][N]C(=N[C][C]C(=Nc2[c][c]c3[c][c]nc3[c]2)[O])[O];336.1559:[c]1[c][c][c]c([c]1)[C][N]C(=N[C][C]C(=Nc2[c][c]c3[c][c]nc3[c]2)[O])[O];337.1541:[c]([c])c([c][c])[C]N(C([C][C]C(=Nc1[c][c]c2[c][c]nc2[c]1)[O])=O)[C][O] 362.137890436 CNP0301746 C20H18N4O3 87.0442:[C4H4O2+2H]+H+;91.054:[C7H7]+;149.0584:[C8H7NO2]+;238.0512:[C13H8N3O2]+;239.0628:[C13H8N3O2]+H+;241.0383:[C12H9N3O3-2H]+;243.0673:[C12H9N3O3]+;243.0893:[C13H12N3O2]+H+;245.1204:[C13H12N3O2+2H]+H+;246.1242:[C12H11N4O2+2H]+H+;247.1012:[C12H12N3O3]+H+;255.1055:[C14H11N3O2+H]+H+;256.0619:[C13H11N3O3-H]+;257.0817:[C13H11N3O3]+;259.0996:[C13H11N3O3+H]+H+;273.1154:[C14H13N3O3+H]+H+;274.1198:[C14H13N3O3+2H]+H+;277.1104:[C17H14N2O2-H]+;279.0909:[C15H11N4O2]+;281.1418:[C17H14N2O2+2H]+H+;283.0844:[C15H14N3O3-H]+;283.1224:[C15H14N4O2]+H+;291.1258:[C18H15N2O2]+;292.1264:[C18H15N2O2]+H+;293.1068:[C16H12N4O2]+H+;295.1188:[C16H12N4O2+2H]+H+;297.0995:[C15H13N4O3]+;305.1055:[C17H13N4O2]+;306.1287:[C18H13N3O2+2H]+H+;307.1581:[C19H16N2O2+2H]+H+;309.1361:[C17H16N4O2]+H+;310.144:[C17H16N4O2+H]+H+;313.1323:[C16H15N4O3+H]+H+;317.1422:[C19H16N4O]+H+;318.145:[C19H16N4O+H]+H+;319.1196:[C19H17N3O2]+;322.1386:[C18H17N4O2]+H+;335.1526:[C19H18N4O2]+H+;336.1559:[C19H18N4O2+H]+H+;337.1541:[C19H17N3O3+H]+H+ UHFFFAOYSA DLDJPDZISWQRFD 573.8208665659022 87.0442_7.0;91.054_9.2;149.0584_7.8;238.0512_25.4;239.0628_7.1;241.0383_9.7;243.0673_6.8;243.0893_6.3;245.1204_126.9;246.1242_17.4;247.1012_10.0;255.1055_14.0;256.0619_12.8;257.0817_23.8;259.0996_7.6;273.1154_50.7;274.1198_7.8;277.1104_25.4;279.0909_10.6;281.1418_117.3;283.0844_7.0;283.1224_6.5;291.1258_65.0;292.1264_7.9;293.1068_34.9;295.1188_17.4;297.0995_15.1;305.1055_15.7;306.1287_7.5;307.1581_12.1;309.1361_66.6;310.144_6.5;313.1323_13.3;317.1422_253.7;318.145_34.9;319.1196_15.5;322.1386_7.1;335.1526_999.0;336.1559_174.4;337.1541_17.4 40 74 977 977_CNP0301746 0.7739674029876504 0.7819110347531323 InChI=1S/C20H18N4O3/c25-18(22-16-8-4-7-15-14(16)9-10-21-15)11-17-19(26)24(20(27)23-17)12-13-5-2-1-3-6-13/h1-10,17,21H,11-12H2,(H,22,25)(H,23,27) 653.0;1423.0;753.0;305.0;2242.0;1834.0;970.0;970.0;1730.0;1530.0;958.0;1158.0;1158.0;305.0;1684.0;710.0;610.0;710.0;1324.0;1466.0;1935.0;1584.0;2035.0;1324.0;1877.0;1835.0;1835.0;1584.0;1784.0;1224.0;1584.0;1785.0;2036.0;1877.0;1977.0;2549.0;1013.0;1113.0;610.0;1877.0 2 87.0442:[C]([C][C][O])[C]=O;91.054:[c]1[c][c][c]c([c]1)[C];149.0584:[c][c][c][c]N=C([C][C][C]=O)[O];238.0512:[c]1[c][c]c(c2[c][c]nc12)N=[C][C][C]([C]=O)N=[C][O];239.0628:[c]1[c][c]c(c2[c][c]nc12)N=[C][C][C]([C]=O)N=[C][O];241.0383:[c]1[c][c]c(c([c])[c]1)N=C([C][C]2C([N]C(=N2)[O])=O)[O];243.0673:[c]1[c][c]c(c([c])[c]1)N=C([C][C]2C([N]C(=N2)[O])=O)[O];243.0893:[c]1[c][c]c(c2[c][c]nc12)N=C([C][C]C([N][C])=O)[O];245.1204:[c]1[c][c]c(c2[c][c]nc12)N=C([C][C]C([N][C])=O)[O];246.1242:[c]1[c][c]c(c2[c][c]nc12)N=C([C][C]N=C([N])[O])[O];247.1012:[c]1[c][c][c]c([c]1)[C]N2C([C]([C]C(=[N])[O])N=C2[O])=O;255.1055:[c]1[c][c][c]c([c]1)[C]N2C([C]([C][C]=N[c][c])N=C2[O])=O;256.0619:[c]1[c][c]c(c2[c][c]nc12)N=C([C][C]([C]=O)N=[C][O])[O];257.0817:[c]1[c][c]c(c2[c][c]nc12)N=C([C][C]([C]=O)N=[C][O])[O];259.0996:[c]1[c][c]c(c2[c][c]nc12)N=C([C][C]([C]=O)N=[C][O])[O];273.1154:[c]1[c][c][c]c([c]1)[C]N2C([C]([C]C(=N[c][c])[O])N=C2[O])=O;274.1198:[c]1[c][c]c(c2[c][c]nc12)N=C([C][C]C(N([C])[C][O])=O)[O];277.1104:[c]1[c][c][c]c([c]1)[C][N]C([C][C]C(=Nc2[c][c][c][c][c]2)[O])=O;279.0909:[c]1[c][c]c(c2[c][c]nc12)N=[C][C][C]3C(N([C][c])C(=N3)[O])=O;281.1418:[c]1[c][c][c]c([c]1)[C][N]C([C][C]C(=Nc2[c][c][c][c][c]2)[O])=O;283.0844:[c]1[c][c][c]c([c]1)[C]N2C([C]([C]C(=N[c][c][c])[O])N=C2[O])=O;283.1224:[c]1[c][c]c(c2[c][c]nc12)N=C([C][C]N=C([N][C][c][c])[O])[O];291.1258:[c]1[c][c][c]c([c]1)[C][N]C([C][C]C(=Nc2[c][c][c][c]c2[c])[O])=O;292.1264:[c]1[c][c][c]c([c]1)[C][N]C([C][C]C(=Nc2[c][c][c][c]c2[c])[O])=O;293.1068:[c]1[c][c]c(c2[c][c]nc12)N=[C][C][C]3C(N([C][c][c])C(=N3)[O])=O;295.1188:[c]1[c][c]c(c2[c][c]nc12)N=[C][C][C]3C(N([C][c][c])C(=N3)[O])=O;297.0995:[c]1[c][c]c(c2[c][c]nc12)N=C([C][C]3C(N([C][c])C(=N3)[O])=O)[O];305.1055:[c]([c])[c][C]N1C([C]([C][C]=Nc2[c][c][c]c3c2[c][c]n3)N=C1[O])=O;306.1287:[c]1[c][c][c]c([c]1)[C]N2C([C]([C][C]=Nc3[c][c][c][c][c]3)N=C2[O])=O;307.1581:[c]1[c][c][c]c([c]1)[C][N]C([C][C]C(=Nc2[c][c][c][c]c2[c][c])[O])=O;309.1361:[c]([c])c([c])[C][N]C(=N[C][C]C(=Nc1[c][c][c]c2c1[c][c]n2)[O])[O];310.144:[c]([c])c([c])[C][N]C(=N[C][C]C(=Nc1[c][c][c]c2c1[c][c]n2)[O])[O];313.1323:[c]([c])[c]c([c][c])[C]N1C([C]([C]C(=N[c][c][c][c][n])[O])N=C1[O])=O;317.1422:[c]1[c][c][c]c([c]1)[C][N]C(=N[C][C][C]=Nc2[c][c][c]c3c2[c][c]n3)[O];318.145:[c]1[c][c][c]c([c]1)[C][N]C(=N[C][C][C]=Nc2[c][c][c]c3c2[c][c]n3)[O];319.1196:[c]1[c][c][c]c([c]1)[C][N]C([C][C]C(=Nc2[c][c][c]c3c2[c][c]n3)[O])=O;322.1386:[c]([c])c([c][c])[C][N]C(=N[C][C]C(=Nc1[c][c][c]c2c1[c][c]n2)[O])[O];335.1526:[c]1[c][c][c]c([c]1)[C][N]C(=N[C][C]C(=Nc2[c][c][c]c3c2[c][c]n3)[O])[O];336.1559:[c]1[c][c][c]c([c]1)[C][N]C(=N[C][C]C(=Nc2[c][c][c]c3c2[c][c]n3)[O])[O];337.1541:[c]([c])c([c][c])[C]N(C([C][C]C(=Nc1[c][c][c]c2c1[c][c]n2)[O])=O)[C][O] 362.137890436 CNP0361407 C20H18N4O3 87.0442:[C4H4O2+2H]+H+;91.054:[C7H7]+;149.0584:[C8H7NO2]+;238.0512:[C13H8N3O2]+;239.0628:[C13H8N3O2]+H+;241.0383:[C12H9N3O3-2H]+;243.0673:[C12H9N3O3]+;243.0893:[C13H12N3O2]+H+;245.1204:[C13H12N3O2+2H]+H+;246.1242:[C12H11N4O2+2H]+H+;247.1012:[C12H12N3O3]+H+;255.1055:[C14H11N3O2+H]+H+;256.0619:[C13H11N3O3-H]+;257.0817:[C13H11N3O3]+;259.0996:[C13H11N3O3+H]+H+;273.1154:[C14H13N3O3+H]+H+;274.1198:[C14H13N3O3+2H]+H+;277.1104:[C17H14N2O2-H]+;279.0909:[C15H11N4O2]+;281.1418:[C17H14N2O2+2H]+H+;283.0844:[C15H14N3O3-H]+;283.1224:[C15H14N4O2]+H+;291.1258:[C18H15N2O2]+;292.1264:[C18H15N2O2]+H+;293.1068:[C16H12N4O2]+H+;295.1188:[C16H12N4O2+2H]+H+;297.0995:[C15H13N4O3]+;305.1055:[C17H13N4O2]+;306.1287:[C18H13N3O2+2H]+H+;307.1581:[C19H16N2O2+2H]+H+;309.1361:[C17H16N4O2]+H+;310.144:[C17H16N4O2+H]+H+;313.1323:[C16H15N4O3+H]+H+;317.1422:[C19H16N4O]+H+;318.145:[C19H16N4O+H]+H+;319.1196:[C19H17N3O2]+;322.1386:[C18H17N4O2]+H+;335.1526:[C19H18N4O2]+H+;336.1559:[C19H18N4O2+H]+H+;337.1541:[C19H17N3O3+H]+H+ UHFFFAOYSA SYIKSBOKFVLCDM 573.819740051827 87.0442_7.0;91.054_9.2;149.0584_7.8;238.0512_25.4;239.0628_7.1;241.0383_9.7;243.0673_6.8;243.0893_6.3;245.1204_126.9;246.1242_17.4;247.1012_10.0;255.1055_14.0;256.0619_12.8;257.0817_23.8;259.0996_7.6;273.1154_50.7;274.1198_7.8;277.1104_25.4;279.0909_10.6;281.1418_117.3;283.0844_7.0;283.1224_6.5;291.1258_65.0;292.1264_7.9;293.1068_34.9;295.1188_17.4;297.0995_15.1;305.1055_15.7;306.1287_7.5;307.1581_12.1;309.1361_66.6;310.144_6.5;313.1323_13.3;317.1422_253.7;318.145_34.9;319.1196_15.5;322.1386_7.1;335.1526_999.0;336.1559_174.4;337.1541_17.4 40 74 977 977_CNP0361407 0.7734554305371919 0.7784545511706825 InChI=1S/C20H18N4O3/c25-18-4-3-16(15-7-21-12-22-8-15)19-14-6-13(10-24(18)19)9-23(11-14)20(26)17-2-1-5-27-17/h1-5,7-8,12-14H,6,9-11H2 653.0;753.0;1325.0;1244.0;1570.0;696.0;796.0;1406.0;1306.0;1803.0;1803.0;1465.0;1060.0;1001.0;1044.0;1144.0;1060.0;1291.0;1201.0;1191.0;1291.0;1101.0;1496.0;1396.0;1349.0;348.0;1713.0;1613.0;1760.0;653.0;753.0;2515.0;1496.0;1396.0;1449.0;917.0 2 113.0748:[C]1[C][C][C]N([C]1)[C]=O;149.0584:[c]1[c][c]oc1C([N][C][C][c])=O;225.0795:[c]1[c]c(-c2[c]n[c]n[c]2)c3[C][C][C][C]n3c1=O;227.1099:[c]1[c]c(-c2[c]n[c]n[c]2)c3[C][C][C][C]n3c1=O;238.0512:[c]1[c][c]oc1C([N][C][C][c][c]-c2[c]n[c]n[c]2)=O;239.0628:[c]1[c][c]oc1C([N][C][C][c][c]-c2[c]n[c]n[c]2)=O;243.0673:[c]1[c][c]c2[C]3[C][C]([C]N([C]3)C([c]o)=O)[C]n2c1=O;243.0893:[c]1[c][c]c2[C]3[C][C]([C]N([C]3)C([c]o)=O)[C]n2c1=O;245.1204:[c]1[c][c]oc1C(N2[C][C]3[C][C]([C]2)c([c][c])n[C]3)=O;247.1012:[c]1[c][c]oc1C(N2[C][C]3[C][C]([C]2)[c]n([C]3)c=O)=O;255.1055:[c]1[c][c]oc1C(N2[C][C]3[C][C]([C]2)c([c][c][c])n[C]3)=O;257.0817:[c]1[c][c]oc1C(N2[C][C]3[C][C]([C]2)c([c])n([C]3)c=O)=O;259.0996:[c]1[c][c]oc1C(N2[C][C]3[C][C]([C]2)c([c])n([C]3)c=O)=O;273.1154:[c]1[c][c]oc1C(N2[C][C]3[C][C]([C]2)[c]n([C]3)c([c][c])=O)=O;277.1104:[c]1[c]c(-c2[c]n[c]n[c]2)c3[C]4[C][C]([C]N([C]4)[C]=O)[C]n3[c]1;279.0909:[c]1[c]c(-c2[c]n[c]n[c]2)c3[C]([C][C][C]n3c1=O)[C][N][C]=O;281.1418:[c]1[c]c(-c2[c]n[c]n[c]2)c3[C]4[C][C]([C]N([C]4)[C]=O)[C]n3[c]1;282.1473:[c]1[c]c(-c2[c]n[c]n[c]2)c3[C]4[C][C]([C]N([C]4)[C]=O)[C]n3[c]1;283.1224:[c]1[c]c(-c2[c]n[c]n[c]2)c3[C]([C][C][C]n3c1=O)[C][N][C]=O;291.1258:[c]1[c][c]oc1[C]N2[C][C]3[C][C]([C]2)c([c]-c4[c]n[c]n[c]4)n[C]3;292.1264:[c]1[c][c]oc1[C]N2[C][C]3[C][C]([C]2)c([c]-c4[c]n[c]n[c]4)n[C]3;293.1068:[c]1[c][c]oc1C(N([C])[C][C]([C])[c]c([c][c])-c2[c]n[c]n[c]2)=O;295.1188:[c]1[c]c(-c2[c]n[c]n[c]2)c3[C]4[C][C]([C]N([C]4)[C]=O)[C]n3c1=O;305.1055:[c][c]c(-c1[c]n[c]n[c]1)[c][C]2[C][C][C]N([C]2)C(c([c])o[c][c])=O;306.1287:[c][c]c(-c1[c]n[c]n[c]1)[c][C]2[C][C][C]N([C]2)C(c([c])o[c][c])=O;307.1581:[c]1[c][c]oc1[C]N2[C][C]3[C][C]([C]2)c(c([c])-c4[c]n[c]n[c]4)n[C]3;309.1361:[c]1[c][c]oc1C(N2[C][C]3[C][C]([C]2)c([c]-c4[c]n[c]n[c]4)n[C]3)=O;310.144:[c]1[c][c]oc1C(N2[C][C]3[C][C]([C]2)c([c]-c4[c]n[c]n[c]4)n[C]3)=O;313.1323:[C]12[C][C]([C]N([C]1)C([c]o)=O)c([c]-c3[c]n[c]n[c]3)n([C]2)c([c])=O;317.1422:[c]1[c][c]oc1[C]N2[C][C]3[C][C]([C]2)c(c([c][c])-c4[c]n[c]n[c]4)n[C]3;318.145:[c]1[c][c]oc1[C]N2[C][C]3[C][C]([C]2)c(c([c][c])-c4[c]n[c]n[c]4)n[C]3;319.1196:[c]1[c][c]oc1C(N2[C][C][C]nc([C][C]2)c([c][c])-c3[c]n[c]n[c]3)=O;322.1386:[c]1[c][c]oc1C(N2[C][C]3[C][C]([C]2)c(c([c])-c4[c]n[c]n[c]4)n[C]3)=O;335.1526:[c]1[c][c]oc1C(N2[C][C]3[C][C]([C]2)c(c([c][c])-c4[c]n[c]n[c]4)n[C]3)=O;336.1559:[c]1[c][c]oc1C(N2[C][C]3[C][C]([C]2)c(c([c][c])-c4[c]n[c]n[c]4)n[C]3)=O;337.1541:[c]1[c][c]oc1C(N2[C][C]3[C][C]([C]2)c4c([c][c]c(n4[C]3)=O)-[c][c]n[c])=O 362.137890436 CNP0061553 C20H18N4O3 113.0748:[C6H8NO+2H]+H+;149.0584:[C8H6NO2]+H+;225.0795:[C13H11N3O]+;227.1099:[C13H11N3O+H]+H+;238.0512:[C13H9N3O2-H]+;239.0628:[C13H9N3O2]+;243.0673:[C13H12N2O3-H]+;243.0893:[C13H12N2O3-H]+;245.1204:[C14H14N2O2+2H]+H+;247.1012:[C13H13N2O3+H]+H+;255.1055:[C15H15N2O2]+;257.0817:[C14H13N2O3]+;259.0996:[C14H13N2O3+H]+H+;273.1154:[C15H15N2O3+H]+H+;277.1104:[C16H15N4O-2H]+;279.0909:[C15H13N4O2-2H]+;281.1418:[C16H15N4O+H]+H+;282.1473:[C16H15N4O+2H]+H+;283.1224:[C15H13N4O2+H]+H+;291.1258:[C17H16N4O-H]+;292.1264:[C17H16N4O]+;293.1068:[C17H15N3O2]+;295.1188:[C16H15N4O2]+;305.1055:[C18H16N3O2-H]+;306.1287:[C18H16N3O2]+;307.1581:[C18H17N4O+H]+H+;309.1361:[C17H16N4O2]+H+;310.144:[C17H16N4O2+H]+H+;313.1323:[C16H14N4O3+2H]+H+;317.1422:[C19H18N4O-H]+;318.145:[C19H18N4O]+;319.1196:[C18H16N4O2-H]+;322.1386:[C18H17N4O2]+H+;335.1526:[C19H18N4O2]+H+;336.1559:[C19H18N4O2+H]+H+;337.1541:[C19H17N3O3+H]+H+ UHFFFAOYSA FTFRKYNSNUPDIA 571.2831362406263 113.0748_6.5;149.0584_7.8;225.0795_7.5;227.1099_17.4;238.0512_25.4;239.0628_7.1;243.0673_6.8;243.0893_6.3;245.1204_126.9;247.1012_10.0;255.1055_14.0;257.0817_23.8;259.0996_7.6;273.1154_50.7;277.1104_25.4;279.0909_10.6;281.1418_117.3;282.1473_17.4;283.1224_6.5;291.1258_65.0;292.1264_7.9;293.1068_34.9;295.1188_17.4;305.1055_15.7;306.1287_7.5;307.1581_12.1;309.1361_66.6;310.144_6.5;313.1323_13.3;317.1422_253.7;318.145_34.9;319.1196_15.5;322.1386_7.1;335.1526_999.0;336.1559_174.4;337.1541_17.4 36 74 977 977_CNP0061553 0.7685978093837136 0.7766305711388649 InChI=1S/C19H22O7/c1-7(2)13-11-8(5-10(21)25-13)19(4)15-14(12(11)22)26-17(24)18(15,3)6-9(20)16(19)23/h5,7,12,14-16,22-23H,6H2,1-4H3 696.0;1508.0;796.0;1156.0;796.0;1520.0;1420.0;1244.0;1492.0;1392.0;1492.0;1156.0;1144.0;1256.0;1044.0;1144.0;1144.0;1256.0;1404.0;1404.0;696.0;1404.0;796.0;1072.0;1404.0;1504.0;1044.0;1072.0;1404.0;1604.0;1404.0;808.0;708.0;796.0;796.0 2 87.0442:[C]([C])[c]oc=O;149.0584:[C]([C])([C])c1c([c][c]c(=O)o1)[C];225.0795:C1([C]C2([C])[C]([C]([C][O])OC2=O)[C]([C])[C]1[O])=O;243.0673:c1([c])[c][C][C]2[C]3C([C])([C]C([C](C13[C])[O])=O)C(=O)O2;247.1012:c1([c])[c][C][C]2[C]3C([C])([C]C([C](C13[C])[O])=O)C(=O)O2;259.0488:c12[c]c(=O)o[c]c1[C]([C]3[C](C([C])([C])C(=O)O3)[C]2[C])[O];259.0996:[C]([C])([C])c1[c]c([c]c(=O)o1)[C]([C])[C]2[C]OC([C]2[C])=O;263.1314:[C]([C])([C])c1[c]c([c]c(=O)o1)[C]([C])[C](C([C][C][C])=O)[O];264.1341:[C]([C])([C])c1[c]c([c]c(=O)o1)[C]([C])[C](C([C][C][C])=O)[O];273.1154:[C]([C])([C])c1c2c([c]c(=O)o1)[C]([C])[C]3[C]([C]2)OC([C]3[C])=O;274.073:[C]([C])c1c2c([c]c(=O)o1)[C]([C])[C]3[C]([C]2[O])OC([C]3[C])=O;274.1198:[C]([C])([C])c1c2c([c]c(=O)o1)[C]([C])[C]3[C]([C]2)OC([C]3[C])=O;275.0946:[C]([C])c1c2c([c]c(=O)o1)[C]([C])[C]3[C]([C]2[O])OC([C]3[C])=O;277.1104:[C]([C])c1c2c([c]c(=O)o1)[C]([C])[C]3[C]([C]2[O])OC([C]3[C])=O;279.0909:c12[c]c(=O)o[c]c1[C]([C]3[C]([C]([C])C(=O)O3)C2([C])[C][O])[O];283.0844:[C]([C])([C])c1c2c([c]c(=O)o1)[C]([C])[C]3[C]([C]2)OC(C3([C])[C])=O;283.1224:[C]([C])([C])c([c][C]([C]1[C]C([C])([C]C([C][O])=O)C(=O)O1)[O])o;289.149:[C]([C])([C])c1[c]c([c]c(=O)o1)C2([C])[C]([C])[C]([C])[C]C([C]2[O])=O;291.1258:[C]([C])([C])c1c2c([c]c(=O)o1)[C]([C])[C]3[C]([C]2[O])OC([C]3[C])=O;291.1659:[C]([C])([C])c1c2c([c]c(=O)o1)C([C])([C]([C][C]2[O])[C]([C])[C])[C][O];292.1264:[C]([C])([C])c1c2c([c]c(=O)o1)[C]([C])[C]3[C]([C]2[O])OC([C]3[C])=O;293.1068:c1([c]c=O)[c][C]([C]2[C]3C([C])([C]C([C](C13[C])[O])=O)C(=O)O2)[O];295.1188:[C]([C])([C])c1c(c([c]c(=O)o1)[C]([C])[C](C([C])=O)[O])[C]([C][O])[O];297.0995:[c]([c]c(=O)o)C([C])([C]1[C]([C][O])OC(C1([C])[C])=O)[C]([C]=O)[O];305.1055:[C]([C])c1c2c([c]c(=O)o1)C([C])([C]3[C]([C]2[O])OC([C]3[C])=O)[C][O];307.1581:[C]([C])([C])[c]c1[c]C2([C])[C]3[C]([C]1[O])OC(C3([C])[C]C([C]2[O])=O)=O;309.1361:[C]([C])([C])c([c][C]([C]1[C](C([C])([C])C(=O)O1)[C]([C])[C]([C]=O)[O])[O])o;309.1729:[C]([C])([C])c1c2c([c]c(=O)o1)C([C])([C]([C]([C]2[O])[O])[C]([C])[C])[C][O];310.144:[C]([C])([C])c([c][C]([C]1[C](C([C])([C])C(=O)O1)[C]([C])[C]([C]=O)[O])[O])o;317.1422:[C]([C])([C])[c]c1c([c])C2([C])[C]3[C]([C]1[O])OC(C3([C])[C]C([C]2[O])=O)=O;318.145:[C]([C])([C])[c]c1c([c])C2([C])[C]3[C]([C]1[O])OC(C3([C])[C]C([C]2[O])=O)=O;319.1196:[C]([C])([C])c1c2c([c]c(=O)o1)C([C])([C]3[C]([C]2[O])OC([C]3[C])=O)[C][O];322.1386:[C]([C])([C])c1c2c([c]c(=O)o1)C([C])([C]3[C]([C]2[O])OC([C]3[C])=O)[C][O];335.1526:[C]([C])([C])c1c2c([c]c(=O)o1)C([C])([C]3[C]([C]2[O])OC(C3([C])[C])=O)[C][O];336.1559:[C]([C])([C])c1c2c([c]c(=O)o1)C([C])([C]3[C]([C]2[O])OC(C3([C])[C])=O)[C][O] 362.136553044 CNP0077324 C19H22O7 87.0442:[C4H4O2+2H]+H+;149.0584:[C9H7O2+H]+H+;225.0795:[C11H14O5-H]+;243.0673:[C14H13O4-2H]+;247.1012:[C14H13O4+H]+H+;259.0488:[C14H13O5-2H]+;259.0996:[C15H16O4-H]+;263.1314:[C15H18O4]+H+;264.1341:[C15H18O4+H]+H+;273.1154:[C16H15O4+H]+H+;274.073:[C15H15O5-H]+;274.1198:[C16H15O4+2H]+H+;275.0946:[C15H15O5]+;277.1104:[C15H15O5+H]+H+;279.0909:[C14H13O6+H]+H+;283.0844:[C17H17O4-2H]+;283.1224:[C14H18O6]+H+;289.149:[C17H20O4]+H+;291.1258:[C16H18O5]+H+;291.1659:[C17H22O4]+H+;292.1264:[C16H18O5+H]+H+;293.1068:[C15H15O6+H]+H+;295.1188:[C15H18O6]+H+;297.0995:[C14H15O7+H]+H+;305.1055:[C16H17O6]+;307.1581:[C17H21O5+H]+H+;309.1361:[C16H21O6]+;309.1729:[C17H22O5+2H]+H+;310.144:[C16H21O6]+H+;317.1422:[C18H22O5-H]+;318.145:[C18H22O5]+;319.1196:[C17H20O6-H]+;322.1386:[C17H20O6+H]+H+;335.1526:[C18H22O6]+H+;336.1559:[C18H22O6+H]+H+ UHFFFAOYSA OUQLGYGAHNHJTB 569.9445750729254 87.0442_7.0;149.0584_7.8;225.0795_7.5;243.0673_6.8;247.1012_10.0;259.0488_7.3;259.0996_7.6;263.1314_174.4;264.1341_13.5;273.1154_50.7;274.073_25.4;274.1198_7.8;275.0946_39.6;277.1104_25.4;279.0909_10.6;283.0844_7.0;283.1224_6.5;289.149_6.3;291.1258_65.0;291.1659_12.4;292.1264_7.9;293.1068_34.9;295.1188_17.4;297.0995_15.1;305.1055_15.7;307.1581_12.1;309.1361_66.6;309.1729_17.4;310.144_6.5;317.1422_253.7;318.145_34.9;319.1196_15.5;322.1386_7.1;335.1526_999.0;336.1559_174.4 35 74 977 977_CNP0077324 0.7668834428701187 0.7720909997149817 InChI=1S/C20H18N4O3/c25-19-16(15-7-21-12-22-8-15)3-4-17-14-6-13(10-24(17)19)9-23(11-14)20(26)18-2-1-5-27-18/h1-5,7-8,12-14H,6,9-11H2 653.0;753.0;1325.0;1244.0;1570.0;696.0;796.0;1803.0;1803.0;1017.0;1060.0;1001.0;796.0;696.0;1060.0;1291.0;1201.0;1191.0;1291.0;1570.0;1101.0;2068.0;1968.0;1349.0;348.0;1306.0;1713.0;1613.0;2069.0;1225.0;1325.0;1713.0;1496.0;1396.0;1449.0;1226.0 2 113.0748:[C]1[C][C][C]N([C]1)[C]=O;149.0584:[c]1[c][c]oc1C([N][C][C][c])=O;225.0795:[c]1[c]c(-c2[c]n[c]n[c]2)c(n3[C][C][C][C]c13)=O;227.1099:[c]1[c]c(-c2[c]n[c]n[c]2)c(n3[C][C][C][C]c13)=O;243.0673:[c]1[c][c]c(n2[C][C]3[C][C]([C]N([C]3)C([c]o)=O)c12)=O;243.0893:[c]1[c][c]c(n2[C][C]3[C][C]([C]N([C]3)C([c]o)=O)c12)=O;245.1204:[c]1[c][c]oc1C(N2[C][C]3[C][C]([C]2)c([c][c])n[C]3)=O;247.1012:[c]1[c][c]oc1C(N2[C][C]3[C][C]([C]2)[c]n([C]3)c=O)=O;255.1055:[c]1[c][c]oc1C(N2[C][C]3[C][C]([C]2)c([c][c][c])n[C]3)=O;257.0817:[c]1[c][c]oc1C(N2[C][C]3[C][C]([C]2)c([c])n([C]3)c=O)=O;259.0996:[c]1[c][c]oc1C(N2[C][C]3[C][C]([C]2)c([c])n([C]3)c=O)=O;273.1154:[c]1[c][c]oc1C(N2[C][C]3[C][C]([C]2)c([c][c])n([C]3)c=O)=O;277.1104:[c]1[c]c(-c2[c]n[c]n[c]2)[c]n3[C][C]4[C][C]([C]N([C]4)[C]=O)c13;279.0909:[c]1[c]c(-c2[c]n[c]n[c]2)c(n3[C][C][C][C]([C][N][C]=O)c13)=O;281.1418:[c]1[c]c(-c2[c]n[c]n[c]2)[c]n3[C][C]4[C][C]([C]N([C]4)[C]=O)c13;282.1473:[c]1[c]c(-c2[c]n[c]n[c]2)[c]n3[C][C]4[C][C]([C]N([C]4)[C]=O)c13;283.0844:[c]1[c][c]oc1C([N][C][C][C]nc([c]-c2[c]n[c]n[c]2)=O)=O;283.1224:[c]1[c]c(-c2[c]n[c]n[c]2)c(n3[C][C][C][C]([C][N][C]=O)c13)=O;291.1258:[c]1[c][c]oc1C(N2[C][C]3[C][C]([C]2)c4[c][c]c(-[c][c])[c]n4[C]3)=O;292.1264:[c]1[c][c]oc1C(N2[C][C]3[C][C]([C]2)c4[c][c]c(-[c][c])[c]n4[C]3)=O;293.1068:[c]1[c][c]oc1C(N([C])[C][C]([C])[c][c][c][c]-c2[c]n[c]n[c]2)=O;295.1188:[c]1[c]c(-c2[c]n[c]n[c]2)c(n3[C][C]4[C][C]([C]N([C]4)[C]=O)c13)=O;297.0995:[c]1[c][c]oc1C([N][C][C][C]nc(c([c])-c2[c]n[c]n[c]2)=O)=O;305.1055:[c]([c][c]-c1[c]n[c]n[c]1)[c][C]2[C][C][C]N([C]2)C(c([c])o[c][c])=O;306.1287:[c]([c][c]-c1[c]n[c]n[c]1)[c][C]2[C][C][C]N([C]2)C(c([c])o[c][c])=O;307.1581:[c]1[c][c]oc1C(N2[C][C]3[C][C]([C]2)c4[c][c]c(-c([c])[c])[c]n4[C]3)=O;309.1361:[c]1[c][c]oc1C(N2[C][C]3[C][C]([C]2)c4[c][c]c(-[c][c])c(n4[C]3)=O)=O;310.144:[c]1[c][c]oc1C(N2[C][C]3[C][C]([C]2)c4[c][c]c(-[c][c])c(n4[C]3)=O)=O;313.1323:[c]1[c][c]oc1C(N([C][C]([C])[C]nc([c]-c2[c]n[c]n[c]2)=O)[C])=O;317.1422:[c]1[c][c]oc1[C]N2[C][C]3[C][C]([C]2)c([c][c][c]-c4[c]n[c]n[c]4)n[C]3;318.145:[c]1[c][c]oc1[C]N2[C][C]3[C][C]([C]2)c([c][c][c]-c4[c]n[c]n[c]4)n[C]3;319.1196:[c]1[c][c]oc1C(N2[C][C][C]nc([c][c][c]-c3[c]n[c]n[c]3)[C][C]2)=O;322.1386:[c]1[c][c]oc1C(N2[C][C]3[C][C]([C]2)c4[c][c]c(-c([c])[c])c(n4[C]3)=O)=O;335.1526:[c]1[c][c]oc1C(N2[C][C]3[C][C]([C]2)c([c][c][c]-c4[c]n[c]n[c]4)n[C]3)=O;336.1559:[c]1[c][c]oc1C(N2[C][C]3[C][C]([C]2)c([c][c][c]-c4[c]n[c]n[c]4)n[C]3)=O;337.1541:[c]1[c][c]oc1C(N2[C][C]3[C][C]([C]2)c4[c][c]c(-[c][c]n[c])c(n4[C]3)=O)=O 362.1378904360001 CNP0280425 C20H18N4O3 113.0748:[C6H8NO+2H]+H+;149.0584:[C8H6NO2]+H+;225.0795:[C13H11N3O]+;227.1099:[C13H11N3O+H]+H+;243.0673:[C13H12N2O3-H]+;243.0893:[C13H12N2O3-H]+;245.1204:[C14H15N2O2+H]+H+;247.1012:[C13H13N2O3+H]+H+;255.1055:[C15H15N2O2]+;257.0817:[C14H14N2O3-H]+;259.0996:[C14H14N2O3]+H+;273.1154:[C15H15N2O3+H]+H+;277.1104:[C16H15N4O-2H]+;279.0909:[C15H13N4O2-2H]+;281.1418:[C16H15N4O+H]+H+;282.1473:[C16H15N4O+2H]+H+;283.0844:[C14H11N4O3]+;283.1224:[C15H13N4O2+H]+H+;291.1258:[C18H16N2O2-H]+;292.1264:[C18H16N2O2]+;293.1068:[C17H15N3O2]+;295.1188:[C16H15N4O2]+;297.0995:[C15H12N4O3]+H+;305.1055:[C18H16N3O2-H]+;306.1287:[C18H16N3O2]+;307.1581:[C19H17N2O2+H]+H+;309.1361:[C18H16N2O3]+H+;310.144:[C18H16N2O3+H]+H+;313.1323:[C16H15N4O3+H]+H+;317.1422:[C19H18N4O-H]+;318.145:[C19H18N4O]+;319.1196:[C18H16N4O2-H]+;322.1386:[C19H17N2O3]+H+;335.1526:[C19H18N4O2]+H+;336.1559:[C19H18N4O2+H]+H+;337.1541:[C19H17N3O3+H]+H+ UHFFFAOYSA LKXFUOPRONKJBP 566.6131274035346 113.0748_6.5;149.0584_7.8;225.0795_7.5;227.1099_17.4;243.0673_6.8;243.0893_6.3;245.1204_126.9;247.1012_10.0;255.1055_14.0;257.0817_23.8;259.0996_7.6;273.1154_50.7;277.1104_25.4;279.0909_10.6;281.1418_117.3;282.1473_17.4;283.0844_7.0;283.1224_6.5;291.1258_65.0;292.1264_7.9;293.1068_34.9;295.1188_17.4;297.0995_15.1;305.1055_15.7;306.1287_7.5;307.1581_12.1;309.1361_66.6;310.144_6.5;313.1323_13.3;317.1422_253.7;318.145_34.9;319.1196_15.5;322.1386_7.1;335.1526_999.0;336.1559_174.4;337.1541_17.4 36 74 977 977_CNP0280425 0.7650226640324918 0.7687256163440641 InChI=1S/C19H22O7/c1-6(2)13-19-7(5-8(20)23-13)17(3)11-9(15(19)26-19)25-16(22)18(11,4)12(21)10-14(17)24-10/h5-6,9-15,21H,1-4H3 708.0;1144.0;808.0;1516.0;1668.0;1156.0;1504.0;1404.0;1256.0;1504.0;1404.0;1392.0;1516.0;1144.0;1416.0;1044.0;1144.0;1144.0;1404.0;1404.0;696.0;1604.0;796.0;1156.0;1404.0;1044.0;1072.0;1404.0;1404.0;808.0;708.0;796.0;796.0 2 87.0442:[C]([C])[C]O[C]=O;149.0584:[C]([C])([C])[C]C1([C]=[C][C]=O)[C]O1;225.0795:[C]12[C]([C][O])OC(C1([C])[C]([C]3[C]([C]2[C])O3)[O])=O;243.0673:C1(=[C])C2([C])[C]3[C]([C]4[C]1O4)OC(C3([C])[C][C]5[C]2O5)=O;245.1204:[C]([C])([C])[C]1C23C(=[C]C(=O)O1)[C]([C])[C]([C][C]2O3)[C][C];246.1242:[C]([C])([C])[C]1C23C(=[C]C(=O)O1)[C]([C])[C]([C][C]2O3)[C][C];247.1012:C1(=[C])C2([C])[C]3[C]([C]4[C]1O4)OC(C3([C])[C][C]5[C]2O5)=O;259.0488:C1(=[C][C]=O)C([C])([C]2[C]([C]3[C]1O3)OC([C]2[C])=O)[C]4[C]O4;263.1314:[C]([C])([C])[C]1C23C(=[C]C(=O)O1)[C]([C])[C]([C]([C]2O3)[O])[C][C];264.1341:[C]([C])([C])[C]OC([C]=[C]C1([C])[C][C]([C])[C]([C]2[C]1O2)[O])=O;273.1154:[C]([C])([C])[C]C12C(=[C][C]=O)[C]([C])[C]3[C]([C]1O2)OC([C]3[C])=O;274.073:[C]([C])[C]1C23C(=[C]C(=O)O1)[C]([C])[C]4[C]([C]2O3)OC([C]4[C])=O;274.1198:[C]([C])([C])[C]C12C(=[C][C]=O)[C]([C])[C]3[C]([C]1O2)OC([C]3[C])=O;275.0946:[C]([C])[C]1C23C(=[C]C(=O)O1)[C]([C])[C]4[C]([C]2O3)OC([C]4[C])=O;277.1104:[C]([C])[C]1C23C(=[C]C(=O)O1)[C]([C])[C]4[C]([C]2O3)OC([C]4[C])=O;279.0909:C12=[C]C(=O)O[C]C13[C]([C]4[C]([C]2[C])C([C])([C][O])C(=O)O4)O3;283.1224:[C]([C])([C])[C]([C]1[C]([C]2[C]C([C])([C]([C]3[C]O3)[O])C(=O)O2)O1)[O];289.149:[C]([C])([C])[C]1C23C(=[C]C(=O)O1)C([C])([C]([C][C]2O3)[C][C])[C]4[C]O4;291.1258:[C]([C])([C])[C]1C23C(=[C]C(=O)O1)[C]([C])[C]4[C]([C]2O3)OC([C]4[C])=O;291.1659:[C]([C])([C])[C]1C23C(=[C]C(=O)O1)C([C])([C]([C][C]2O3)[C][C])[C]4[C]O4;292.1264:[C]([C])([C])[C]1C23C(=[C]C(=O)O1)[C]([C])[C]4[C]([C]2O3)OC([C]4[C])=O;293.1068:C12=[C]C(=O)O[C]C13[C]([C]([C]4C2([C])[C]5[C]([C]([C]4[C])[O])O5)[O])O3;295.1188:[C]([C])([C])[C]1C2(C(=[C]C(=O)O1)[C]([C])[C]3[C]([C][O])O3)[C]([C][O])O2;305.1055:[C]([C])[C]1C23C(=[C]C(=O)O1)[C]([C])[C]4[C]([C]2O3)OC(C4([C])[C][O])=O;307.1581:[C]([C])([C])[C]C12[C]C3([C])[C]4[C]([C]1O2)OC(C4([C])[C]([C]5[C]3O5)[O])=O;309.1361:[C]([C])([C])[C]([C]1[C]([C]OC(C2([C])[C][C]([C])[C]3[C]([C]2[O])O3)=O)O1)[O];310.144:[C]([C])([C])[C]([C]1[C]([C]OC(C2([C])[C][C]([C])[C]3[C]([C]2[O])O3)=O)O1)[O];317.1422:[C]([C])([C])[C]C12C(=[C])C3([C])[C]4[C]([C]1O2)OC(C4([C])[C]([C]5[C]3O5)[O])=O;318.145:[C]([C])([C])[C]C12C(=[C])C3([C])[C]4[C]([C]1O2)OC(C4([C])[C]([C]5[C]3O5)[O])=O;319.1196:[C]([C])([C])[C]1C23C(=[C]C(=O)O1)[C]([C])[C]4[C]([C]2O3)OC(C4([C])[C][O])=O;322.1386:[C]([C])([C])[C]1C23C(=[C]C(=O)O1)[C]([C])[C]4[C]([C]2O3)OC(C4([C])[C][O])=O;335.1526:[C]([C])([C])[C](C12C(=[C])C3([C])[C]4[C]([C]1O2)OC(C4([C])[C]([C]5[C]3O5)[O])=O)[O];336.1559:[C]([C])([C])[C](C12C(=[C])C3([C])[C]4[C]([C]1O2)OC(C4([C])[C]([C]5[C]3O5)[O])=O)[O] 362.136553044 CNP0133755 C19H22O7 87.0442:[C4H5O2+H]+H+;149.0584:[C9H10O2-H]+;225.0795:[C11H13O5]+;243.0673:[C14H12O4-H]+;245.1204:[C15H18O3-H]+;246.1242:[C15H18O3]+;247.1012:[C14H12O4+2H]+H+;259.0488:[C14H12O5-H]+;263.1314:[C15H18O4]+H+;264.1341:[C15H20O4]+;273.1154:[C16H18O4-H]+;274.073:[C15H15O5-H]+;274.1198:[C16H18O4]+;275.0946:[C15H15O5]+;277.1104:[C15H15O5+H]+H+;279.0909:[C14H13O6+H]+H+;283.1224:[C14H18O6]+H+;289.149:[C17H20O4]+H+;291.1258:[C16H18O5]+H+;291.1659:[C17H20O4+2H]+H+;292.1264:[C16H18O5+H]+H+;293.1068:[C15H15O6+H]+H+;295.1188:[C15H18O6]+H+;305.1055:[C16H17O6]+;307.1581:[C17H21O5+H]+H+;309.1361:[C16H21O6]+;310.144:[C16H21O6]+H+;317.1422:[C18H22O5-H]+;318.145:[C18H22O5]+;319.1196:[C17H20O6-H]+;322.1386:[C17H20O6+H]+H+;335.1526:[C18H22O6]+H+;336.1559:[C18H22O6+H]+H+ UHFFFAOYSA JGSUCIMBMLTPHC 564.1433791518241 87.0442_7.0;149.0584_7.8;225.0795_7.5;243.0673_6.8;245.1204_126.9;246.1242_17.4;247.1012_10.0;259.0488_7.3;263.1314_174.4;264.1341_13.5;273.1154_50.7;274.073_25.4;274.1198_7.8;275.0946_39.6;277.1104_25.4;279.0909_10.6;283.1224_6.5;289.149_6.3;291.1258_65.0;291.1659_12.4;292.1264_7.9;293.1068_34.9;295.1188_17.4;305.1055_15.7;307.1581_12.1;309.1361_66.6;310.144_6.5;317.1422_253.7;318.145_34.9;319.1196_15.5;322.1386_7.1;335.1526_999.0;336.1559_174.4 33 74 977 977_CNP0133755 0.8546734513575425 0.7672886856292849 InChI=1S/C20H18N4O3/c1-12-6-7-13(27-12)9-21-24-11-19(25)23-10-17-15(8-18(23)20(24)26)14-4-2-3-5-16(14)22-17/h2-7,9,18,22H,8,10-11H2,1H3 653.0;753.0;2285.0;2184.0;2077.0;1835.0;916.0;816.0;1016.0;916.0;2649.0;1016.0;1935.0;696.0;163.0;1573.0;1573.0;1773.0;1325.0;1773.0;2298.0;2098.0;1935.0;1978.0;2141.0;448.0;2098.0;2198.0;1355.0;1455.0;1672.0;958.0;1527.0;1553.0;1463.0;1977.0;2184.0;1496.0;1396.0;710.0;710.0 2 91.054:[c]([c][c][c][c][C])[c];113.0748:[c]([C])o[c][C]=N[N][C];149.0584:[c]1[C][C]([C]=O)N([C][c]1)C([C])=O;225.0795:[c]1[c][c]c2c3[C][C](C([N][C])=O)[N][C]c3nc2[c]1;227.1099:[c]1[c][c]c2c3[C][C](C([N][C])=O)[N][C]c3nc2[c]1;238.0512:[c]1[c][c]c2c([C][C]3C([N][C]C([N]3)=O)=O)[c]nc2[c]1;239.0628:[c]1[c][c]c2c([C][C]3C([N][C]C([N]3)=O)=O)[c]nc2[c]1;243.0673:[c]([C])o[c][C]=NN1[C]C(N2[C][c][c][C][C]2C1=O)=O;243.0893:[c]1[c][c]c2c([C][C]3C([N][C]C([N]3)=O)=O)[c]nc2[c]1;246.1242:[c]1[c]c([C])oc1[C]=N[N]C([C]2[C][c]c([C][N]2)[n])=O;247.1012:[c]1[c]c([C])oc1[C]=NN2[C]C(N([C])[C]([C])C2=O)=O;255.1055:[c]1[c][c]c2c3[C][C]4C([N][C]C(N4[C]c3nc2[c]1)=O)=O;256.0619:[c]1[c][c]oc1[C]=NN2[C]C(N3[C][c][c][C][C]3C2=O)=O;257.0817:[c]1[c][c]oc1[C]=NN2[C]C(N3[C][c][c][C][C]3C2=O)=O;259.0996:[c]1[c][c]oc1[C]=NN2[C]C(N3[C][c][c][C][C]3C2=O)=O;273.1154:[c]1[c]c([C])oc1[C]=NN2[C]C(N3[C][c][c][C][C]3C2=O)=O;274.1198:[c]1[c][c]oc1[C]=NN2[C]C(N3[C]c([c][C][C]3C2=O)[n])=O;275.0946:[c]1[c][c]c2c3[C][C]4C(N([C][C]N4[C]c3nc2[c]1)N=[C][c])=O;277.1104:[c]1[c][c]c2c3[C][C]4C(N([C][C]N4[C]c3nc2[c]1)N=[C][c])=O;279.0909:[c]1[c][c]c([c][C][C]C([N]N=[C]c2[c][c]c([C])o2)=O)c([c]1)[n];281.1418:[c]1[c][c]c([c][C][C]C(N([C])N=[C]c2[c][c]c([C])o2)=O)[c][c]1;283.0844:[c]([c])[c][c][C][C]1C(N([C]C([N]1)=O)N=[C]c2[c][c]c([C])o2)=O;283.1224:[c]1[c][c]c2c3[C][C]4C(N([C]C(N4[C]c3nc2[c]1)=O)N=[C])=O;291.1258:[c]1[c][c]c2c3[C][C]4C(N([C][C]N4[C]c3nc2[c]1)N=[C][c][c])=O;292.1264:[c]1[c][c]c2c3[C][C]4C(N([C][C]N4[C]c3nc2[c]1)N=[C][c][c])=O;293.1068:[c]1[c][c]c2c3[C][C]4C(N([C]C(N4[C]c3nc2[c]1)=O)N=[C][c])=O;295.1188:[c]1[c][c]c2c3[C][C]4C(N([C]C(N4[C]c3nc2[c]1)=O)N=[C][c])=O;297.0995:[c]1[c][c]oc1[C]=NN2[C]C(N3[C]c4c([C][C]3C2=O)[c][c]n4)=O;305.1055:[c]1[c][c]c2c3[C][C](C([N]N=[C]c4[c][c][c]o4)=O)[N][C]c3nc2[c]1;306.1287:[c]([c])c1c([C][C]C([N]N=[C]c2[c][c]c([C])o2)=O)c([C])nc1[c][c];307.1581:[c]1[c][c]c2c3[C][C]([C][N]N=[C]c4[c][c]c([C])o4)[N][C]c3nc2[c]1;309.1361:[c]1[c][c]c2c([C][C](C([N]N=[C]c3[c][c]c([C])o3)=O)[N])[c]nc2[c]1;310.144:[c]([c])c1[c]c2[C][C](C(N([C])N=[C]c3[c][c]c([C])o3)=O)[N][C]c2n1;313.1323:[c]([c])[c]n[c][C]N1[C]([C])C(N([C]C1=O)N=[C]c2[c][c]c([C])o2)=O;317.1422:[c]1[c][c]c2c3[C][C]([C]N([C])N=[C]c4[c][c]c([C])o4)[N][C]c3nc2[c]1;318.145:[c]1[c][c]c2c3[C][C]([C]N([C])N=[C]c4[c][c]c([C])o4)[N][C]c3nc2[c]1;319.1196:[c]1[c][c]c2c3[C][C](C([N]N=[C]c4[c][c]c([C])o4)=O)[N][C]c3nc2[c]1;322.1386:[c]1[c][c]c2c3[C][C](C([N]N=[C]c4[c][c]c([C])o4)=O)[N][C]c3nc2[c]1;335.1526:[c]1[c][c]c2c3[C][C](C(N([C])N=[C]c4[c][c]c([C])o4)=O)[N][C]c3nc2[c]1;336.1559:[c]1[c][c]c2c3[C][C](C(N([C])N=[C]c4[c][c]c([C])o4)=O)[N][C]c3nc2[c]1;337.1541:[c]([c])c([c][C][C]1C(N([C]C(N1[C])=O)N=[C]c2[c][c]c([C])o2)=O)[c][c][c] 362.137890436 CNP0216349 C20H18N4O3 91.054:[C7H6]+H+;113.0748:[C5H6N2O+2H]+H+;149.0584:[C8H7NO2]+;225.0795:[C13H12N3O-H]+;227.1099:[C13H12N3O]+H+;238.0512:[C13H10N3O2-2H]+;239.0628:[C13H10N3O2-H]+;243.0673:[C12H11N3O3-2H]+;243.0893:[C13H10N3O2+2H]+H+;246.1242:[C12H12N4O2+H]+H+;247.1012:[C12H13N3O3]+;255.1055:[C14H12N3O2]+H+;256.0619:[C13H10N3O3]+;257.0817:[C13H10N3O3]+H+;259.0996:[C13H10N3O3+2H]+H+;273.1154:[C14H13N3O3+H]+H+;274.1198:[C13H11N4O3+2H]+H+;275.0946:[C16H13N4O-2H]+;277.1104:[C16H13N4O]+;279.0909:[C16H14N3O2-H]+;281.1418:[C17H15N2O2+H]+H+;283.0844:[C15H13N3O3]+;283.1224:[C15H13N4O2+H]+H+;291.1258:[C17H14N4O]+H+;292.1264:[C17H14N4O+H]+H+;293.1068:[C16H13N4O2]+;295.1188:[C16H13N4O2+H]+H+;297.0995:[C15H11N4O3+H]+H+;305.1055:[C17H13N4O2]+;306.1287:[C18H16N3O2]+;307.1581:[C18H16N4O+2H]+H+;309.1361:[C17H14N4O2+2H]+H+;310.144:[C17H16N4O2+H]+H+;313.1323:[C16H16N4O3]+H+;317.1422:[C19H18N4O-H]+;318.145:[C19H18N4O]+;319.1196:[C18H16N4O2-H]+;322.1386:[C18H16N4O2+H]+H+;335.1526:[C19H18N4O2]+H+;336.1559:[C19H18N4O2+H]+H+;337.1541:[C19H17N3O3+H]+H+ UHFFFAOYSA PFZLLSOPANBJJG 563.0888612174565 91.054_9.2;113.0748_6.5;149.0584_7.8;225.0795_7.5;227.1099_17.4;238.0512_25.4;239.0628_7.1;243.0673_6.8;243.0893_6.3;246.1242_17.4;247.1012_10.0;255.1055_14.0;256.0619_12.8;257.0817_23.8;259.0996_7.6;273.1154_50.7;274.1198_7.8;275.0946_39.6;277.1104_25.4;279.0909_10.6;281.1418_117.3;283.0844_7.0;283.1224_6.5;291.1258_65.0;292.1264_7.9;293.1068_34.9;295.1188_17.4;297.0995_15.1;305.1055_15.7;306.1287_7.5;307.1581_12.1;309.1361_66.6;310.144_6.5;313.1323_13.3;317.1422_253.7;318.145_34.9;319.1196_15.5;322.1386_7.1;335.1526_999.0;336.1559_174.4;337.1541_17.4 41 74 977 977_CNP0216349 0.7673032503196858 0.7553535242686563 InChI=1S/C17H21N3O6/c1-9(16(23)18-8-15(21)22)19-17(24)13-7-11-12(20(13)2)5-10(25-3)6-14(11)26-4/h5-7,9H,8H2,1-4H3,(H,18,23)(H,19,24)(H,21,22)/p-1 610.0;1684.0;853.0;1784.0;1573.0;1225.0;2450.0;1325.0;1784.0;1091.0;1091.0;653.0;973.0;1784.0;1073.0;448.0;1672.0;665.0;1584.0;765.0;918.0;1018.0;1529.0;1936.0;865.0;613.0;1248.0;810.0;1224.0;1324.0;1324.0;1672.0;1936.0;448.0;348.0;920.0 2 87.0442:[C]([C])(C(=[N])[O])[N];88.0756:[C]([C])C(=N[C])[O];113.0748:[C]([C])[N]C([c]n[C])=O;149.0584:c1([c][c]c([c])c([c]1)O[C])O[C];221.0482:[C]([C])(C(=N[C]C(=O)[O-])[O])[N]C([c][c][c][c])=O;225.0795:[C]([C])(C(=N[C]C(=O)[O-])[O])[N]C(c([c])n[C])=O;243.0673:[C]([C])([C]=N[C]C(=O)[O-])[N]C(c1[c][c]c([c])n1[C])=O;245.1204:[C]([C])[N][C]c1[c]c2c([c]c([c]c2O[C])O[C])n1[C];246.1242:[C]([C])[N][C]c1[c]c2c([c]c([c]c2O[C])O[C])n1[C];247.1012:[C]([C])[N]C(c1[c]c2c([c]c([c]c2O[C])O[C])n1)=O;257.0817:[C]([C])([C][O])[N]C(c1[c]c2c([c][c][c]c2O[C])n1[C])=O;259.0488:[C]([C])(C(=N[C]C(=O)[O-])[O])[N]C(c1[c]c([c]n1[C])[c])=O;259.0996:[C]([C])([C][O])[N]C(c1[c]c2c([c][c][c]c2O[C])n1[C])=O;263.1314:[C]([C])[N]C(c1[c]c2c([c]c([c]c2O[C])O[C])n1[C])=O;264.1341:[C]([C])(C(=N[C])[O])[N]C(c1[c]c(c([c])n1[C])[c]O[C])=O;273.1154:[C]([C])(C(=[N])[O])[N]C(c1[c]c2c([c][c][c]c2O[C])n1[C])=O;274.073:[C]([C])(C(=N[C]C(=O)[O-])[O])[N]C(c1[c]c(c([c])n1[C])[c])=O;274.1198:[C]([C])(C(=[N])[O])[N]C(c1[c]c2c([c][c][c]c2O[C])n1[C])=O;275.0946:[C]([C])([C][O])[N]C(c1[c]c2c([c]c([c]c2O[C])O[C])n1)=O;277.1104:[C]([C])([C][O])[N]C(c1[c]c2c([c]c([c]c2O[C])O[C])n1)=O;279.0909:[C]([C])(C(=N[C]C(=O)[O-])[O])[N]C(c1[c]c([c]n1)[c]O[C])=O;283.1224:[C]([C])(C(=N[C]C(=O)[O-])[O])[N]C([c]n([C])[c][c][c]O[C])=O;289.149:[C]([C])([C]=[N])[N]C(c1[c]c2c([c]c([c]c2O[C])O[C])n1[C])=O;291.1258:[C]([C])([C][O])[N]C(c1[c]c2c([c]c([c]c2O[C])O[C])n1[C])=O;291.1659:[C]([C])(C(=[N])[O])[N][C]c1[c]c2c([c]c([c]c2O[C])O[C])n1[C];292.1264:[C]([C])(C(=[N])[O])[N]C(c1[c]c2c([c]c([c]c2O[C])O[C])n1)=O;293.1068:[C]([C])(C(=N[C]C(=O)[O-])[O])[N]C(c1[c]c([c]n1[C])[c]O[C])=O;295.1188:[C]([C])(C(=N[C]C(=O)[O-])[O])[N]C(c1[c]c([c]n1[C])[c]O[C])=O;305.1055:[C]([C])(C(=N[C]C(=O)[O-])[O])[N]C(c1[c]c(c([c])n1[C])[c]O[C])=O;307.1581:[C]([C])(C(=N[C])[O])[N]C(c1[c]c([c]n1[C])c([c][c]O[C])O[C])=O;309.1361:[C]([C])(C(=N[C]C(=O)[O-])[O])[N]C(c([c])n([C])[c][c]c([c])O[C])=O;317.1422:[C]([C])(C(=N[C])[O])[N]C(c1[c]c2c([c]c([c]c2O[C])O[C])n1[C])=O;318.145:[C]([C])(C(=N[C])[O])[N]C(c1[c]c2c([c]c([c]c2O[C])O[C])n1[C])=O;319.1196:[C]([C])(C(=N[C]C(=O)[O-])[O])[N]C(c1[c]c2c([c][c][c]c2[O])n1[C])=O;335.1526:[C]([C])(C(=N[C][C]=O)[O])[N]C(c1[c]c([c]n1[C])c([c][c]O[C])O[C])=O;336.1559:[C]([C])(C(=N[C][C]=O)[O])[N]C(c1[c]c([c]n1[C])c([c][c]O[C])O[C])=O 362.13575893991 CNP0062702 C17H20N3O6- 87.0442:[C3H6N2O]+H+;88.0756:[C4H7NO+2H]+H+;113.0748:[C5H8N2O]+H+;149.0584:[C9H9O2]+;221.0482:[C10H9N2O4]+;225.0795:[C9H12N3O4-H]+;243.0673:[C12H11N3O3-2H]+;245.1204:[C14H17N2O2]+;246.1242:[C14H17N2O2]+H+;247.1012:[C13H14N2O3]+H+;257.0817:[C14H13N2O3]+;259.0488:[C12H11N3O4-2H]+;259.0996:[C14H13N2O3+H]+H+;263.1314:[C14H17N2O3+H]+H+;264.1341:[C13H16N3O3+H]+H+;273.1154:[C14H14N3O3]+H+;274.073:[C13H12N3O4]+;274.1198:[C14H14N3O3+H]+H+;275.0946:[C14H15N2O4]+;277.1104:[C14H15N2O4+H]+H+;279.0909:[C12H12N3O5]+H+;283.1224:[C12H15N3O5+H]+H+;289.149:[C15H16N3O3+2H]+H+;291.1258:[C15H18N2O4]+H+;291.1659:[C15H18N3O3+2H]+H+;292.1264:[C14H15N3O4+2H]+H+;293.1068:[C13H15N3O5]+;295.1188:[C13H15N3O5+H]+H+;305.1055:[C14H16N3O5-H]+;307.1581:[C15H19N3O4+H]+H+;309.1361:[C14H17N3O5+H]+H+;317.1422:[C16H20N3O4-H]+;318.145:[C16H20N3O4]+;319.1196:[C15H14N3O5+2H]+H+;335.1526:[C16H19N3O5+H]+H+;336.1559:[C16H19N3O5+2H]+H+ UHFFFAOYSA AHJWOTNZZQSMRY 554.3300243612983 87.0442_7.0;88.0756_15.1;113.0748_6.5;149.0584_7.8;221.0482_13.8;225.0795_7.5;243.0673_6.8;245.1204_126.9;246.1242_17.4;247.1012_10.0;257.0817_23.8;259.0488_7.3;259.0996_7.6;263.1314_174.4;264.1341_13.5;273.1154_50.7;274.073_25.4;274.1198_7.8;275.0946_39.6;277.1104_25.4;279.0909_10.6;283.1224_6.5;289.149_6.3;291.1258_65.0;291.1659_12.4;292.1264_7.9;293.1068_34.9;295.1188_17.4;305.1055_15.7;307.1581_12.1;309.1361_66.6;317.1422_253.7;318.145_34.9;319.1196_15.5;335.1526_999.0;336.1559_174.4 36 74 977 977_CNP0062702 0.765814738570568 0.7476863456584694 InChI=1S/C20H18N4O3/c25-20(21-10-8-14-12-22-17-5-2-1-4-15(14)17)13-23-11-9-16-18(23)6-3-7-19(16)24(26)27/h1-7,9,11-12,22H,8,10,13H2,(H,21,25) 1674.0;1931.0;853.0;2031.0;1730.0;2549.0;1573.0;1326.0;2548.0;1325.0;1784.0;1684.0;2648.0;1784.0;2031.0;348.0;1685.0;2649.0;1324.0;1224.0;1784.0;2450.0;1325.0;1584.0;1729.0;1324.0;2548.0;2448.0;1784.0;1224.0;1584.0;1784.0;2448.0;665.0;765.0;1584.0;1931.0;2031.0;2548.0;305.0;1584.0;1931.0 2 87.0442:C([C][n])(=N[C])[O];88.0756:[C]([C])N=C([C])[O];91.054:[c]1[c][c][c]c([c])[c]1;113.0748:[C]([C])N=C([C]n[c])[O];149.0584:[c]1[c][c]c(c([c][c])[c]1)N(=O)=O;225.0795:[C]([C]c1[c]n[c]c1[c])N=C([C]n2[c][c][c][c]2)[O];227.1099:[c]1[c][c]c2c([C][C]N=C([C]n[c])[O])[c]nc2[c]1;238.0512:[c]1[c][c]c(c2[c][c]n([C][C]=N[C][C][c])c12)N(=O)=O;239.0628:[c]1[c][c]c(c2[c][c]n([C][C]=N[C][C][c])c12)N(=O)=O;243.0673:[C]([C][c])N=C([C]n1[c][c]c(c1[c])c([c])N(=O)=O)[O];243.0893:[c]1[c][c]c(c2[c][c]n([C][C]=N[C][C][c])c12)N(=O)=O;245.1204:[c]1[c][c]c(c2[c][c]n([C]C(=N[C][C][c])[O])c12)N=O;247.1012:[c]1[c][c]c(c2[c][c]n([C]C(=N[C][C])[O])c12)N(=O)=O;255.1055:[c]1[c][c]c(c2[c][c]n([C][C]=N[C][C][c][c])c12)N(=O)=O;256.0619:[C]([C][c][c])N=C([C]n1[c][c]c(c1[c])c([c])N(=O)=O)[O];257.0817:[c]1[c][c]c(c2[c][c]n([C]C(=N[C][C][c])[O])c12)N(=O)=O;259.0996:[c]1[c][c]c(c2[c][c]n([C]C(=N[C][C][c])[O])c12)N(=O)=O;263.1314:[c]1[c][c]c2c([C][C]N=[C][C]n3[c][c][c]c3[c])[c]nc2[c]1;264.1341:[c]1[c][c]c(c([C][C]N=C([C]n2[c][c][c]c2[c])[O])[c])[c][c]1;273.1154:[c]1[c][c]c(c2[c][c]n([C]C(=N[C][C][c][c])[O])c12)N(=O)=O;274.1198:[c]1[c][c]c2c([C][C]N=[C][C]n3[c][c][c]c3[c][c])[c]nc2[c]1;275.0946:[c]1[c][c][c]c2[c][c]n([C]C(=N[C][C]c3[c]n[c]c3[c])[O])c12;277.1104:[c]1[c][c]c2c([C][C]N=C([C]n3[c][c][c]c3[c])[O])[c]nc2[c]1;281.1418:[c]([c])c1c([C][C]N=C([C]n([c][c])[c][c][c])[O])[c]nc1[c][c];283.0844:[c]1[c][c]c(c2[c][c]n([C]C(=N[C][C][c][c][c])[O])c12)N(=O)=O;289.149:[c]1[c][c]c2c([C][C]N=[C][C]n3[c][c][c]c3[c][c][c])[c]nc2[c]1;291.1258:[c]1[c][c]c2c([C][C]N=C([C]n3[c][c][c]c3[c][c])[O])[c]nc2[c]1;293.1068:[c]1[c][c]c(c2[c][c]n([C][C]=N[C][C]c3[c]n[c][c]3)c12)N(=O)=O;295.1188:[c]1[c][c]c(c2[c][c]n([C][C]=N[C][C]c3[c]n[c][c]3)c12)N(=O)=O;297.0995:[c]([c])[c][c][C][C]N=C([C]n1[c][c]c2c1[c][c][c]c2N(=O)=O)[O];299.1525:[c]1[c][c]c2c([C][C]N=[C][C]n3[c][c]c4c3[c][c][c][c]4)[c]nc2[c]1;300.1571:[c]1[c][c]c2c([C][C]N=[C][C]n3[c][c]c4c3[c][c][c][c]4)[c]nc2[c]1;305.1055:[c]1[c][c]c(c2[c][c]n([C][C]=N[C][C]c3[c]n[c]c3[c])c12)N(=O)=O;309.1361:[c]1[c][c]c(c2[c][c]n([C]C(=N[C][C]c3[c]n[c]c3[c])[O])c12)N=O;310.144:[c]1[c][c]c(c2[c][c]n([C]C(=N[C][C]c3[c]n[c]c3[c])[O])c12)N=O;313.1323:[c]1[c][c]c(c2[c][c]n([C]C(=N[C][C][c][c]n[c][c])[O])c12)N(=O)=O;317.1422:[c]1[c][c]c2c([C][C]N=C([C]n3[c][c]c4c3[c][c][c][c]4)[O])[c]nc2[c]1;319.1196:[c]([c])c1[c]c([C][C]N=[C][C]n2[c][c]c3c2[c][c][c]c3N(=O)=O)[c]n1;322.1386:[c]([c])c1[c]c([C][C]N=C([C]n2[c][c]c3c2[c][c][c]c3N=O)[O])[c]n1;335.1526:[c]([c])c1c([c])c([C][C]N=C([C]n2[c][c]c3c2[c][c][c]c3N=O)[O])[c]n1;336.1559:[c]([c])c1c([c])c([C][C]N=C([C]n2[c][c]c3c2[c][c][c]c3N=O)[O])[c]n1;337.1541:[c]([c][c][c]c([C][C]N=C([C]n1[c][c]c(c1[c])c([c][c])N(=O)=O)[O])[c])[c] 362.137890436 CNP0403051 C20H18N4O3 87.0442:[C3H5N2O+H]+H+;88.0756:[C4H7NO+2H]+H+;91.054:[C7H4+2H]+H+;113.0748:[C5H8N2O]+H+;149.0584:[C8H5NO2+H]+H+;225.0795:[C13H12N3O-H]+;227.1099:[C13H14N3O-H]+;238.0512:[C13H10N3O2-2H]+;239.0628:[C13H10N3O2-H]+;243.0673:[C12H11N3O3-2H]+;243.0893:[C13H10N3O2+2H]+H+;245.1204:[C13H12N3O2+2H]+H+;247.1012:[C12H12N3O3]+H+;255.1055:[C14H11N3O2+H]+H+;256.0619:[C13H12N3O3-2H]+;257.0817:[C13H12N3O3-H]+;259.0996:[C13H12N3O3]+H+;263.1314:[C17H14N3+2H]+H+;264.1341:[C17H15N2O]+H+;273.1154:[C14H13N3O3+H]+H+;274.1198:[C18H15N3]+H+;275.0946:[C17H15N3O-2H]+;277.1104:[C17H16N3O-H]+;281.1418:[C17H17N3O+H]+H+;283.0844:[C15H13N3O3]+;289.149:[C19H16N3+2H]+H+;291.1258:[C18H17N3O]+;293.1068:[C16H12N4O2]+H+;295.1188:[C16H12N4O2+2H]+H+;297.0995:[C16H14N3O3]+H+;299.1525:[C20H16N3]+H+;300.1571:[C20H16N3+H]+H+;305.1055:[C17H13N4O2]+;309.1361:[C17H15N4O2+H]+H+;310.144:[C17H15N4O2+2H]+H+;313.1323:[C16H15N4O3+H]+H+;317.1422:[C20H18N3O]+H+;319.1196:[C18H14N4O2]+H+;322.1386:[C18H16N4O2+H]+H+;335.1526:[C19H17N4O2+H]+H+;336.1559:[C19H17N4O2+2H]+H+;337.1541:[C19H17N3O3+H]+H+ UHFFFAOYSA MZLFNBUWMUVEMS 548.7033248501225 87.0442_7.0;88.0756_15.1;91.054_9.2;113.0748_6.5;149.0584_7.8;225.0795_7.5;227.1099_17.4;238.0512_25.4;239.0628_7.1;243.0673_6.8;243.0893_6.3;245.1204_126.9;247.1012_10.0;255.1055_14.0;256.0619_12.8;257.0817_23.8;259.0996_7.6;263.1314_174.4;264.1341_13.5;273.1154_50.7;274.1198_7.8;275.0946_39.6;277.1104_25.4;281.1418_117.3;283.0844_7.0;289.149_6.3;291.1258_65.0;293.1068_34.9;295.1188_17.4;297.0995_15.1;299.1525_99.9;300.1571_15.7;305.1055_15.7;309.1361_66.6;310.144_6.5;313.1323_13.3;317.1422_253.7;319.1196_15.5;322.1386_7.1;335.1526_999.0;336.1559_174.4;337.1541_17.4 42 74 977 977_CNP0403051 0.7541432636710959 0.7455528278483327 InChI=1S/C20H18N4O3/c25-18(21-10-9-13-11-22-16-7-3-1-5-14(13)16)12-24-19(26)15-6-2-4-8-17(15)23-20(24)27/h1-8,11,22H,9-10,12H2,(H,21,25)(H,23,27) 653.0;1058.0;753.0;853.0;1553.0;2242.0;1673.0;710.0;1013.0;1113.0;1784.0;1684.0;2242.0;653.0;753.0;1018.0;348.0;1321.0;2649.0;1324.0;1224.0;961.0;1061.0;1934.0;2448.0;1877.0;1835.0;1835.0;1584.0;1784.0;2142.0;1584.0;1834.0;2036.0;1877.0;1977.0;2241.0;1013.0;1113.0;610.0;1877.0 2 87.0442:C([C][n])(=N[C])[O];88.0756:[C]([C])N=C([C])[O];91.054:[c]1[c][c]c([c][c]1)[c];113.0748:[C]([C][c][c][n])N=[C][O];149.0584:[c]1[c][c]c(c([c]1)n[c][O])c=O;225.0795:[c]1[c][c]c2c([C][C]N=[C][C]nc=O)[c]nc2[c]1;227.1099:[c]1[c][c]c2c([C][C]N=[C][C]nc=O)[c]nc2[c]1;238.0512:[c]1[c][c]c2c([c]1)nc(n([C][C]=N[C][C][c])c2=O)[O];239.0628:[c]1[c][c]c2c([c]1)nc(n([C][C]=N[C][C][c])c2=O)[O];243.0673:[c]1[c][c]c([c][c]1)c(n([C]C(=N[C][C][c])[O])[c][O])=O;243.0893:[c]1[c][c]c2c([C][C]N=C([C]nc=O)[O])[c]nc2[c]1;245.1204:[c]1[c][c]c2c([C][C]N=C([C]nc=O)[O])[c]nc2[c]1;246.1242:[c]1[c][c]c2c([C][C]N=C([C]n[c][O])[O])[c]nc2[c]1;247.1012:[c]1[c][c]c2c([c]1)nc(n([C]C(=N[C][C])[O])c2=O)[O];255.1055:[c]1[c][c]c2c([C][C]N=[C][C]n(c=O)[c][O])[c]nc2[c]1;256.0619:[c]([c])c1c([c])c(n([C]C(=N[C][C][c][c])[O])c(n1)[O])=O;257.0817:[c]1[c][c]c2c([c]1)nc(n([C]C(=N[C][C][c])[O])c2=O)[O];259.0996:[c]1[c][c]c2c([c]1)nc(n([C]C(=N[C][C][c])[O])c2=O)[O];273.1154:[c]1[c][c]c2c([C][C]N=C([C]n(c=O)[c][O])[O])[c]nc2[c]1;274.1198:[c]1[c][c]c2c([C][C]N=C([C]n(c=O)[c][O])[O])[c]nc2[c]1;279.0909:[c]1[c][c]c([c][c]1)c(n[C]C(=N[C][C]c2[c]n[c]c2[c])[O])=O;283.0844:[c]1[c][c]c2c([c]1)nc(n([C]C(=N[C][C][c][c][c])[O])c2=O)[O];283.1224:[c]1[c][c][c]c([c]1)nc(n[C]C(=N[C][C]c2[c]n[c][c]2)[O])[O];291.1258:[c]1[c][c]c([c][C][C]N=C([C]nc(c2[c][c][c][c][c]2)=O)[O])[c][c]1;292.1264:[c]1[c][c]c([c][C][C]N=C([C]nc(c2[c][c][c][c][c]2)=O)[O])[c][c]1;293.1068:[c]1[c][c]c2c([c]1)nc(n([C][C]=N[C][C]c3[c]n[c][c]3)c2=O)[O];295.1188:[c]1[c][c]c2c([c]1)nc(n([C][C]=N[C][C]c3[c]n[c][c]3)c2=O)[O];297.0995:[c]1[c][c]c([c][c]1)c(n([C]C(=N[C][C]c2[c]n[c][c]2)[O])[c][O])=O;305.1055:[c]1[c][c]c2c([c]1)nc(n([C][C]=N[C][C]c3[c]n[c]c3[c])c2=O)[O];306.1287:[c]1[c][c]c([c][c]1)c(n[C]C(=N[C][C]c2[c]nc([c][c])c2[c])[O])=O;307.1581:[c]1[c][c]c(c([C][C]N=C([C]nc(c2[c][c][c][c][c]2)=O)[O])[c])[c][c]1;309.1361:[c]1[c][c][c]c([c]1)nc(n[C]C(=N[C][C]c2[c]nc([c][c])[c]2)[O])[O];310.144:[c]1[c][c][c]c([c]1)nc(n[C]C(=N[C][C]c2[c]nc([c][c])[c]2)[O])[O];313.1323:[c]([c])c1c([C][C]N=C([C]n(c([c][c])=O)c([n])[O])[O])[c]nc1[c][c];317.1422:[c]1[c][c]c2c([C][C]N=[C][C]nc(nc3[c][c][c][c][c]3)[O])[c]nc2[c]1;318.145:[c]1[c][c]c2c([C][C]N=[C][C]nc(nc3[c][c][c][c][c]3)[O])[c]nc2[c]1;319.1196:[c]1[c][c]c2c([C][C]N=C([C]nc(c3[c][c][c][c][c]3)=O)[O])[c]nc2[c]1;322.1386:[c]1[c][c][c]c([c]1)nc(n[C]C(=N[C][C]c2[c]nc([c][c])c2[c])[O])[O];335.1526:[c]1[c][c]c2c([C][C]N=C([C]nc(nc3[c][c][c][c][c]3)[O])[O])[c]nc2[c]1;336.1559:[c]1[c][c]c2c([C][C]N=C([C]nc(nc3[c][c][c][c][c]3)[O])[O])[c]nc2[c]1;337.1541:[c]1[c][c]c([c][c]1)c(n([C]C(=N[C][C]c2[c]nc([c][c])c2[c])[O])[c][O])=O 362.137890436 CNP0392624 C20H18N4O3 87.0442:[C3H5N2O+H]+H+;88.0756:[C4H7NO+2H]+H+;91.054:[C7H4+2H]+H+;113.0748:[C5H7N2O+H]+H+;149.0584:[C8H5NO2+H]+H+;225.0795:[C13H11N3O]+;227.1099:[C13H11N3O+H]+H+;238.0512:[C13H10N3O2-2H]+;239.0628:[C13H10N3O2-H]+;243.0673:[C13H12N2O3-H]+;243.0893:[C13H13N3O2]+;245.1204:[C13H13N3O2+H]+H+;246.1242:[C13H14N3O2+H]+H+;247.1012:[C12H12N3O3]+H+;255.1055:[C14H12N3O2]+H+;256.0619:[C13H12N3O3-2H]+;257.0817:[C13H12N3O3-H]+;259.0996:[C13H12N3O3]+H+;273.1154:[C14H14N3O3]+H+;274.1198:[C14H14N3O3+H]+H+;279.0909:[C16H14N3O2-H]+;283.0844:[C15H13N3O3]+;283.1224:[C15H14N4O2]+H+;291.1258:[C18H15N2O2]+;292.1264:[C18H15N2O2]+H+;293.1068:[C16H12N4O2]+H+;295.1188:[C16H12N4O2+2H]+H+;297.0995:[C16H14N3O3]+H+;305.1055:[C17H13N4O2]+;306.1287:[C18H16N3O2]+;307.1581:[C19H16N2O2+2H]+H+;309.1361:[C17H16N4O2]+H+;310.144:[C17H16N4O2+H]+H+;313.1323:[C16H15N4O3+H]+H+;317.1422:[C19H16N4O]+H+;318.145:[C19H16N4O+H]+H+;319.1196:[C19H17N3O2]+;322.1386:[C18H17N4O2]+H+;335.1526:[C19H18N4O2]+H+;336.1559:[C19H18N4O2+H]+H+;337.1541:[C19H17N3O3+H]+H+ UHFFFAOYSA SBVFEDZYNKXRGR 547.1376037120456 87.0442_7.0;88.0756_15.1;91.054_9.2;113.0748_6.5;149.0584_7.8;225.0795_7.5;227.1099_17.4;238.0512_25.4;239.0628_7.1;243.0673_6.8;243.0893_6.3;245.1204_126.9;246.1242_17.4;247.1012_10.0;255.1055_14.0;256.0619_12.8;257.0817_23.8;259.0996_7.6;273.1154_50.7;274.1198_7.8;279.0909_10.6;283.0844_7.0;283.1224_6.5;291.1258_65.0;292.1264_7.9;293.1068_34.9;295.1188_17.4;297.0995_15.1;305.1055_15.7;306.1287_7.5;307.1581_12.1;309.1361_66.6;310.144_6.5;313.1323_13.3;317.1422_253.7;318.145_34.9;319.1196_15.5;322.1386_7.1;335.1526_999.0;336.1559_174.4;337.1541_17.4 41 74 977 977_CNP0392624 0.75567001216151 0.7423590606202404 InChI=1S/C20H18N4O3/c1-12(25)21-14-5-7-15(8-6-14)22-19(26)13-4-9-16-17(11-13)23-18-3-2-10-24(18)20(16)27/h4-9,11H,2-3,10H2,1H3,(H,21,25)(H,22,26) 653.0;753.0;1570.0;1115.0;1015.0;1115.0;1977.0;1877.0;1324.0;2285.0;1324.0;1977.0;1158.0;1058.0;958.0;1158.0;2342.0;1834.0;1834.0;1223.0;1323.0;1158.0;1834.0;1877.0;305.0;405.0;1549.0;1877.0;1977.0;1013.0;1113.0;613.0;1201.0 2 149.0584:[c]1[c]c([c][c]c1c=O)C([N])=O;221.0482:[c]1[c][c][c][c]c1[N]C(c2[c][c]c([c][c]2)c=O)=O;225.0795:[c]1[c][c][c][c]c1[N]C(c2[c][c]c([c][c]2)c=O)=O;227.1099:[C]1[C][C]nc1nc2[c]c([c][c][c]2)C([N][c][c])=O;238.0512:[c]([c])c([c])[N]C(c1[c][c]c2c([c]1)n[c]nc2=O)=O;239.0628:[C]1[C][C]n2c1nc3[c]c([c][c]c3c2=O)C([N][c])=O;243.0893:[c]1[c]c([c][c]c1[N]C(c([c])[c][c][n])=O)N=C([C])[O];255.1055:[C]1[C][C]n2c1nc3[c]c([c][c]c3c2=O)C([N][c][c])=O;257.0817:[c]1[c]c([c][c]c1[N]C([c][c][c][c]c=O)=O)N=C([C])[O];274.073:[c]1[c][c][c][c]c1[N]C(c2[c][c]c3c([c]2)nc([C])nc3=O)=O;275.0946:[C]1[C][C]nc1nc2[c]c([c][c][c]2)C([N]c3[c][c][c][c][c]3)=O;277.1104:[C]1[C][C]nc1nc2[c]c([c][c][c]2)C([N]c3[c][c][c][c][c]3)=O;279.0909:[c]1[c][c][c][c]c1[N]C(c2[c][c]c3c([c]2)nc([C])nc3=O)=O;281.1418:[C]1[C][C]n([c]1)c(c2[c][c]c([c][c]2)C([N]c([c][c])[c][c])=O)=O;283.0844:[c]1[c]c([c][c]c1[N]C(c([c][c][c]c([n])=O)[c])=O)N=C([C])[O];283.1224:[C]([C][C])[c]n[c][c][c]C([N]c1[c][c]c([c][c]1)N=C([C])[O])=O;291.1258:[C]1[C][C]n([c]1)c(c2[c][c]c([c][c]2)C([N]c3[c][c][c][c][c]3)=O)=O;292.1264:[C]1[C][C]n([c]1)c(c2[c][c]c([c][c]2)C([N]c3[c][c][c][c][c]3)=O)=O;293.1068:[C]([C])c1nc2[c]c([c][c]c2c(n1)=O)C([N]c3[c][c][c][c][c]3)=O;295.1188:[C]([C][C])[c]n[c][c]c([c])C([N]c1[c][c]c([c][c]1)N=C([C])[O])=O;297.0995:[c]1[c]c([c][c]c1[N]C([c][c][c][c]c(n[C][C])=O)=O)N=C([C])[O];305.1055:[C]1[C][C]n2c1nc3[c]c([c][c]c3c2=O)C([N]c4[c][c][c][c][c]4)=O;306.1287:[C]1[C][C]n2c1nc3[c]c([c][c]c3c2=O)C([N]c4[c][c][c][c][c]4)=O;309.1361:[c]1[c]c([c][c]c1[N]C(c2[c][c][c]c([c]2)n[c]n[C])=O)N=C([C])[O];310.144:[c]1[c]c([c][c]c1[N]C(c([c])[c][c]nc([C])n[C][C])=O)N=C([C])[O];313.1323:[C][C][C]nc([c][c][c][c]C([N]c1[c][c]c([c][c]1)N=C([C])[O])=O)=O;317.1422:[C]1[C][C]nc1nc2[c]c([c][c][c]2)C([N]c3[c][c]c([c][c]3)N=[C][C])=O;318.145:[C]1[C][C]nc1nc2[c]c([c][c][c]2)C([N]c3[c][c]c([c][c]3)N=[C][C])=O;319.1196:[C]1[C][C]n2c1nc3[c]c([c][c]c3c2=O)C([N]c4[c][c]c([c][c]4)[N])=O;322.1386:[C]1[C][C]nc1nc2[c]c([c][c][c]2)C([N]c3[c][c]c([c][c]3)N=[C][O])=O;335.1526:[C]1[C][C]nc1nc2[c]c([c][c][c]2)C([N]c3[c][c]c([c][c]3)N=C([C])[O])=O;336.1559:[C]1[C][C]nc1nc2[c]c([c][c][c]2)C([N]c3[c][c]c([c][c]3)N=C([C])[O])=O;337.1541:[C][C][C]nc(c1[c][c]c([c][c]1)C([N]c([c])[c][c]c([c])N=C([C])[O])=O)=O 362.137890436 CNP0161502 C20H18N4O3 149.0584:[C8H4NO2+2H]+H+;221.0482:[C14H8NO2-H]+;225.0795:[C14H8NO2+2H]+H+;227.1099:[C13H11N3O+H]+H+;238.0512:[C13H7N3O2]+H+;239.0628:[C13H10N3O2-H]+;243.0893:[C13H11N3O2+H]+H+;255.1055:[C14H11N3O2+H]+H+;257.0817:[C14H11N2O3+H]+H+;274.073:[C16H10N3O2-2H]+;275.0946:[C17H14N3O-H]+;277.1104:[C17H14N3O]+H+;279.0909:[C16H10N3O2+2H]+H+;281.1418:[C17H14N2O2+2H]+H+;283.0844:[C15H12N3O3]+H+;283.1224:[C16H16N3O2]+H+;291.1258:[C18H14N2O2]+H+;292.1264:[C18H14N2O2+H]+H+;293.1068:[C17H12N3O2+2H]+H+;295.1188:[C17H17N3O2]+;297.0995:[C16H15N3O3]+;305.1055:[C18H14N3O2]+H+;306.1287:[C18H14N3O2+H]+H+;309.1361:[C17H14N4O2+2H]+H+;310.144:[C17H17N4O2]+H+;313.1323:[C17H17N3O3+H]+H+;317.1422:[C19H16N4O]+H+;318.145:[C19H16N4O+H]+H+;319.1196:[C18H14N4O2]+H+;322.1386:[C18H15N4O2+2H]+H+;335.1526:[C19H18N4O2]+H+;336.1559:[C19H18N4O2+H]+H+;337.1541:[C19H18N3O3]+H+ UHFFFAOYSA OVDMBTFNMWGGSJ 544.7937991113232 149.0584_7.8;221.0482_13.8;225.0795_7.5;227.1099_17.4;238.0512_25.4;239.0628_7.1;243.0893_6.3;255.1055_14.0;257.0817_23.8;274.073_25.4;275.0946_39.6;277.1104_25.4;279.0909_10.6;281.1418_117.3;283.0844_7.0;283.1224_6.5;291.1258_65.0;292.1264_7.9;293.1068_34.9;295.1188_17.4;297.0995_15.1;305.1055_15.7;306.1287_7.5;309.1361_66.6;310.144_6.5;313.1323_13.3;317.1422_253.7;318.145_34.9;319.1196_15.5;322.1386_7.1;335.1526_999.0;336.1559_174.4;337.1541_17.4 33 74 977 977_CNP0161502 0.7483332314327817 0.7416533022653962 InChI=1S/C19H22O7/c1-6-9-16(24)25-12(6)10(21)13-17(2)7(5-8(20)18(9,13)3)19(4)15(26-19)11(22)14(17)23/h5-6,9-10,12-15,21,23H,1-4H3 696.0;1492.0;796.0;1056.0;1492.0;796.0;1156.0;1256.0;1492.0;1492.0;1592.0;1392.0;1492.0;796.0;1392.0;1256.0;1392.0;1404.0;1144.0;1404.0;1244.0;1144.0;1392.0;796.0;1404.0;1392.0;1604.0;1392.0;808.0;708.0;1044.0;960.0 2 87.0442:[C]([C]=O)([C][C])[O];149.0584:C1(=[C])[C]([C])[C]C([C]2C1([C])O2)=O;225.0795:[C]1([C])[C]C(=O)O[C]1[C]([C][C]([C])[C]([C]=O)[O])[O];247.1012:[C]1([C])[C]2C(=O)O[C]1[C]([C]3[C]([C])[C]=[C]C(C23[C])=O)[O];259.0996:[C]1([C])[C]2C(=O)O[C]1[C][C]3C([C])([C]=[C]C(C23[C])=O)[C][O];263.1314:[C]1([C])[C]2C(=O)O[C]1[C][C]3C([C])([C]=[C]C(C23[C])=O)[C][O];264.1341:[C]([C])[C][C]([C])C([C]=C1[C]([C])[C](C([C]2C1([C])O2)=O)[O])=O;273.1154:[C]1([C])[C](C(=O)O[C]1)C2([C])C([C]=C([C]([C])[C]2)C3([C])[C]O3)=O;274.073:C1(=[C]C(C2([C])[C]C(=O)O[C][C]([C]2[C]1[C])[O])=O)C3([C])[C]O3;274.1198:[C]1([C])[C](C(=O)O[C]1)C2([C])C([C]=C([C]([C])[C]2)C3([C])[C]O3)=O;275.0946:C1(=[C]C(C2([C])[C]C(=O)O[C][C]([C]2[C]1[C])[O])=O)C3([C])[C]O3;277.1104:[C]1([C])[C]2C(=O)O[C]1[C]([C]3C([C])([C]=[C]C(C23[C])=O)[C][O])[O];279.0909:[C]1=[C]C(C2([C])[C]C(=O)O[C][C]([C]2C1([C])[C]([C]=O)[O])[O])=O;283.0844:[C]1([C])[C]2C(=O)O[C]1[C][C]3[C]([C])C(=[C]C(C23[C])=O)C4([C])[C]O4;283.1224:[C]1([C])[C]C(=O)O[C]1[C]([C][C]([C])[C](C([C]2[C]([C])O2)=O)[O])[O];289.149:[C]([C])([C]C1([C])C([C]=C2C([C])([C]1)[C](C([C]3C2([C])O3)=O)[O])=O)[C];291.1258:C1(=[C]C(C2([C])[C]3[C][C]([C]([C]2[C]1[C])[O])OC3=O)=O)C4([C])[C]O4;291.1659:[C]1([C])[C]C2([C])C([C]=C(C([C])([C]2[C]([C]1)[O])[C][O])C3([C])[C]O3)=O;292.1264:C1(=[C]C(C2([C])[C]3[C][C]([C]([C]2[C]1[C])[O])OC3=O)=O)C4([C])[C]O4;293.1068:[C]1=[C]C(C2([C])[C]3[C][C]([C]([C]2C1([C])[C]([C]=O)[O])[O])OC3=O)=O;295.1188:[C]([C])[C]([C]([C]C1([C])C(=[C])C2([C])[C](C([C]1[O])=O)O2)[O])O[C]=O;305.1055:[C]1([C])[C]2C(=O)O[C]1[C]([C]3C([C])([C]=[C]C(C23[C])=O)[C]([C]=O)[O])[O];307.1581:[C]1([C])[C]C2([C])C([C]=C(C([C])([C]2[C]([C]1[O])[O])[C][O])C3([C])[C]O3)=O;309.1361:[C]([C])[C]1[C]([C]([C]([C])[C](C([C]2[C]([C])O2)=O)[O])[C]([C])[C]C(=O)O1)[O];309.1729:[C]1([C])[C]C2([C])C([C]=C(C([C])([C]2[C]([C]1[O])[O])[C][O])C3([C])[C]O3)=O;310.144:[C]([C])[C]1[C]([C]([C]([C])[C](C([C]2[C]([C])O2)=O)[O])[C]([C])[C]C(=O)O1)[O];317.1422:[C]1([C])[C]C2([C])C([C]=C3C([C])([C]2[C]([C]1)[O])[C](C([C]4C3([C])O4)=O)[O])=O;318.145:[C]1([C])[C]C2([C])C([C]=C3C([C])([C]2[C]([C]1)[O])[C](C([C]4C3([C])O4)=O)[O])=O;319.1196:C1(=[C])C([C])([C]2[C]([C]3[C][C](C(=O)O3)[C]2[C])[O])[C](C([C]4C1([C])O4)=O)[O];322.1386:[C]1([C])[C]2C(=O)O[C]1[C]([C](C3([C])[C]C4([C])[C](C([C]3[O])=O)O4)[C]2[C])[O];335.1526:[C]1([C])[C]2C(=O)O[C]1[C]([C](C3([C])C(=[C])C4([C])[C](C([C]3[O])=O)O4)[C]2[C])[O];336.1559:[C]1([C])[C]2C(=O)O[C]1[C]([C](C3([C])C(=[C])C4([C])[C](C([C]3[O])=O)O4)[C]2[C])[O] 362.136553044 CNP0313381 C19H22O7 87.0442:[C4H5O2+H]+H+;149.0584:[C9H8O2]+H+;225.0795:[C11H14O5-H]+;247.1012:[C14H16O4-H]+;259.0996:[C15H16O4-H]+;263.1314:[C15H16O4+2H]+H+;264.1341:[C15H18O4+H]+H+;273.1154:[C16H18O4-H]+;274.073:[C15H16O5-2H]+;274.1198:[C16H18O4]+;275.0946:[C15H16O5-H]+;277.1104:[C15H18O5-H]+;279.0909:[C14H14O6]+H+;283.0844:[C17H17O4-2H]+;283.1224:[C14H18O6]+H+;289.149:[C17H20O4]+H+;291.1258:[C16H17O5+H]+H+;291.1659:[C17H22O4]+H+;292.1264:[C16H17O5+2H]+H+;293.1068:[C15H15O6+H]+H+;295.1188:[C15H18O6]+H+;305.1055:[C16H18O6-H]+;307.1581:[C17H22O5]+H+;309.1361:[C16H21O6]+;309.1729:[C17H22O5+2H]+H+;310.144:[C16H21O6]+H+;317.1422:[C18H22O5-H]+;318.145:[C18H22O5]+;319.1196:[C17H19O6]+;322.1386:[C17H21O6]+H+;335.1526:[C18H22O6]+H+;336.1559:[C18H22O6+H]+H+ UHFFFAOYSA KKGVDBBMEXXFGZ 544.2758654107918 87.0442_7.0;149.0584_7.8;225.0795_7.5;247.1012_10.0;259.0996_7.6;263.1314_174.4;264.1341_13.5;273.1154_50.7;274.073_25.4;274.1198_7.8;275.0946_39.6;277.1104_25.4;279.0909_10.6;283.0844_7.0;283.1224_6.5;289.149_6.3;291.1258_65.0;291.1659_12.4;292.1264_7.9;293.1068_34.9;295.1188_17.4;305.1055_15.7;307.1581_12.1;309.1361_66.6;309.1729_17.4;310.144_6.5;317.1422_253.7;318.145_34.9;319.1196_15.5;322.1386_7.1;335.1526_999.0;336.1559_174.4 32 74 977 977_CNP0313381 0.8454666887842514 0.7270567927107358 InChI=1S/C20H18N4O3/c1-26-16-6-7-17-18(8-16)24-15(11-27-12-19(24)23-17)10-22-20(25)14-4-2-13(9-21)3-5-14/h2-8,15H,10-12H2,1H3,(H,22,25) 1651.0;2144.0;1058.0;348.0;1438.0;1531.0;1629.0;2046.0;1946.0;1784.0;1684.0;908.0;1168.0;1068.0;1168.0;808.0;1572.0;1684.0;1584.0;448.0;1224.0;2132.0;1324.0;2032.0;1932.0;1324.0;1584.0;1772.0;1944.0;2044.0;1044.0;1244.0;1324.0;2550.0;2650.0;708.0;808.0;1256.0;2044.0;1324.0;1180.0;1280.0;696.0;1574.0;1774.0 2 88.0756:[C]([C][N])[C]O[C];91.054:[c]1[c]c([c][c][c]1)[C];113.0748:[C]1([C][N])[C]O[C][c]n1;149.0584:[C]1([C][N])[C]O[C]c2n[c][c]n12;225.0795:[c]1[c]c([c][c]c1C([N][C][C]([C])n[c][C])=O)C#N;227.1099:[c]1[c]c([c][c]c1C([N][C][C]([C])n[c][C])=O)C#N;238.0512:[c]1[c][c][c]c2c1nc3[C]O[C][C]([C][N]C([c])=O)n23;239.0628:[c]1[c][c][c]c2c1nc3[C]O[C][C]([C][N]C([c])=O)n23;243.0673:[c]1[c]c([c]c2c1nc3[C]O[C][C]([C][N][C]=O)n23)[O];243.0893:[c]1[c]c([c]c2c1nc([C])n2[C]([C][N][C]=O)[C])O[C];245.1204:[c]1[c]c([c]c2c1nc([C])n2[C]([C][N][C]=O)[C])O[C];246.1242:[c]1[c]c([c]c2c1nc([C])n2[C]([C][N][C]=O)[C])O[C];247.1012:[c]1[c]c([c]c2c1nc3[C]O[C][C]([C][N][C]=O)n23)[O];255.1055:[c]1[c][c][c][c]c1C([N][C][C]2[C]O[C]c3n[c][c]n23)=O;256.0619:[c]1[c]c([c]c2c1nc3[C]O[C][C]([C][N]C([c])=O)n23)[O];257.0817:[c]1[c]c([c]c2c1nc3[C]O[C][C]([C][N]C([c])=O)n23)[O];259.0996:[c]1[c]c([c]c2c1nc3[C]O[C][C]([C][N][C]=O)n23)O[C];273.1154:[c]1[c]c([c]c2c1nc3[C]O[C][C]([C][N]C([c])=O)n23)O[C];274.073:[c]1[c]c([c][c]c1C([N][C][C]([C])n2c([c])c([c])n[c]2)=O)C#N;274.1198:[c]1[c]c([c]c2c1nc3[C]O[C][C]([C][N]C([c])=O)n23)O[C];275.0946:[c]1[c]c([c][c]c1C([N][C][C]([C])n2c([c])c([c])n[c]2)=O)C#N;277.1104:[c]1[c]c([c][c]c1C([N][C][C]([C])n2c([c])c([c])n[c]2)=O)C#N;279.0909:[c]1[c]c([c][c]c1C([N][C][C]2[C]O[C]c3n[c][c]n23)=O)C#N;283.0844:[c]1[c]c([c]c2c1nc3[C]O[C][C]([C][N]C(c([c])[c])=O)n23)[O];283.1224:[c]1[c][c][c][c]c1C([N][C][C]2[C]O[C]c3nc([c][c])[c]n23)=O;291.1258:[c]1[c]c([c][c]c1C([N][C][C]([C])n2c([c])c([c])nc2[C])=O)C#N;292.1264:[c]1[c]c([c][c]c1C([N][C][C]([C])n2c([c])c([c])nc2[C])=O)C#N;293.1068:[c]1[c][c][c][c]c1C([N][C][C]n2c3[c]c([c][c]c3n[c]2)O[C])=O;295.1188:[c]1[c][c][c][c]c1C([N][C][C]n2c3[c]c([c][c]c3n[c]2)O[C])=O;297.0995:[c]1[c]c([c]c2c1nc3[C]O[C][C]([C][N]C(c([c])[c])=O)n23)O[C];299.1525:[c]([c])c([c])C([N][C][C]1[C]O[C][c]n1c2[c]c([c][c][c]2)O[C])=O;300.1571:[c]([c])c([c])C([N][C][C]1[C]O[C][c]n1c2[c]c([c][c][c]2)O[C])=O;305.1055:[c]1[c][c][c][c]c1C([N][C][C]2[C]O[C]c3nc4[c][c][c][c]c4n23)=O;306.1287:[c]1[c][c][c][c]c1C([N][C][C]2[C]O[C]c3nc4[c][c][c][c]c4n23)=O;309.1361:[c]1[c][c][c][c]c1C([N][C][C]n2c3[c]c([c][c]c3nc2[C])O[C])=O;310.144:[c]([c])c([c][c])C([N][C][C]([C])n1c2[c]c([c][c]c2nc1[C])O[C])=O;313.1323:[c]([c])c([c])C([N][C][C]1[C]O[C]c2nc3[c][c]c([c]c3n12)O[C])=O;317.1422:[c]1[c]c([c][c]c1C([N][C][C]([C])n2c3[c][c][c][c]c3nc2[C])=O)C#N;318.145:[c]1[c]c([c][c]c1C([N][C][C]([C])n2c3[c][c][c][c]c3nc2[C])=O)C#N;319.1196:[c]1[c]c([c][c]c1C([N][C][C]n2c3[c]c([c][c]c3n[c]2)O[C])=O)C#N;322.1386:[c]1[c][c][c][c]c1C([N][C][C]2[C]O[C][c]n2c3[c]c([c][c][c]3)O[C])=O;325.1694:[c]1[c][c][c][c]c1C([N][C][C]2[C]O[C][c]n2c3[c]c([c][c][c]3)O[C])=O;335.1526:[c]1[c]c([c][c]c1[C][N][C][C]n2c3[c]c([c][c]c3nc2[C][O])O[C])C#N;336.1559:[c]([c][c]C#N)c([c])C([N][C][C]([C])n1c2[c]c([c][c]c2nc1[C])O[C])=O;337.1541:[c]1[c][c][c][c]c1C([N][C][C]2[C]O[C]c3nc4[c][c]c([c]c4n23)O[C])=O 362.137890436 CNP0112870 C20H18N4O3 88.0756:[C4H8NO+H]+H+;91.054:[C7H4+2H]+H+;113.0748:[C5H8N2O]+H+;149.0584:[C7H8N3O-H]+;225.0795:[C13H12N3O-H]+;227.1099:[C13H12N3O]+H+;238.0512:[C13H10N3O2-2H]+;239.0628:[C13H10N3O2-H]+;243.0673:[C12H11N3O3-2H]+;243.0893:[C13H14N3O2-H]+;245.1204:[C13H14N3O2]+H+;246.1242:[C13H14N3O2+H]+H+;247.1012:[C12H11N3O3+H]+H+;255.1055:[C14H12N3O2]+H+;256.0619:[C13H11N3O3-H]+;257.0817:[C13H11N3O3]+;259.0996:[C13H14N3O3-H]+;273.1154:[C14H14N3O3]+H+;274.073:[C16H12N4O-2H]+;274.1198:[C14H14N3O3+H]+H+;275.0946:[C16H12N4O-H]+;277.1104:[C16H12N4O]+H+;279.0909:[C15H12N4O2-H]+;283.0844:[C15H13N3O3]+;283.1224:[C16H14N3O2+2H]+H+;291.1258:[C17H14N4O]+H+;292.1264:[C17H14N4O+H]+H+;293.1068:[C17H14N3O2]+H+;295.1188:[C17H14N3O2+2H]+H+;297.0995:[C16H16N3O3-H]+;299.1525:[C17H17N2O3+H]+H+;300.1571:[C17H17N2O3+2H]+H+;305.1055:[C18H14N3O2]+H+;306.1287:[C18H14N3O2+H]+H+;309.1361:[C18H16N3O2+2H]+H+;310.144:[C18H18N3O2+H]+H+;313.1323:[C17H17N3O3+H]+H+;317.1422:[C19H15N4O+H]+H+;318.145:[C19H15N4O+2H]+H+;319.1196:[C18H14N4O2]+H+;322.1386:[C19H18N2O3]+;325.1694:[C19H18N2O3+2H]+H+;335.1526:[C19H16N4O2+2H]+H+;336.1559:[C19H17N4O2+2H]+H+;337.1541:[C19H18N3O3]+H+ UHFFFAOYSA NSXDZYNRBIMVCR 533.5639494177354 88.0756_15.1;91.054_9.2;113.0748_6.5;149.0584_7.8;225.0795_7.5;227.1099_17.4;238.0512_25.4;239.0628_7.1;243.0673_6.8;243.0893_6.3;245.1204_126.9;246.1242_17.4;247.1012_10.0;255.1055_14.0;256.0619_12.8;257.0817_23.8;259.0996_7.6;273.1154_50.7;274.073_25.4;274.1198_7.8;275.0946_39.6;277.1104_25.4;279.0909_10.6;283.0844_7.0;283.1224_6.5;291.1258_65.0;292.1264_7.9;293.1068_34.9;295.1188_17.4;297.0995_15.1;299.1525_99.9;300.1571_15.7;305.1055_15.7;306.1287_7.5;309.1361_66.6;310.144_6.5;313.1323_13.3;317.1422_253.7;318.145_34.9;319.1196_15.5;322.1386_7.1;325.1694_15.2;335.1526_999.0;336.1559_174.4;337.1541_17.4 45 74 977 977_CNP0112870 0.7448591765750721 0.7192603560419464 InChI=1S/C20H18N4O3/c1-12-4-7-17(14(3)8-12)24-19(21-22-23-24)11-26-15-5-6-16-13(2)9-20(25)27-18(16)10-15/h4-10H,11H2,1-3H3 708.0;1582.0;808.0;653.0;1878.0;1168.0;1672.0;2042.0;2446.0;1225.0;753.0;1022.0;1125.0;405.0;2142.0;808.0;1056.0;2132.0;2548.0;1224.0;1918.0;1320.0;1420.0;808.0;708.0;1224.0;1370.0;1072.0;1520.0;1978.0;808.0;708.0;1056.0;972.0 2 87.0442:[c]([C][O])nn[n];91.054:[c]1[c][c][c]c([C])[c]1;149.0584:[c]1[c]c([c]c(c1c([C])[c])o)[O];225.0795:[c][c][c]O[C]c1nnnn1-c2[c][c][c][c]c2[C];227.1099:[c]1[c]c([C])[c]c([C])c1-n(c([C]Oc([c])[c])[n])[n];238.0512:[c]1[c]c([c]c2c1c([C])[c]c(=O)o2)O[C][c]n-[c][c];239.0628:[c]1[c]c([c][c]c1c([C])[c]c=O)O[C]c2nnnn2;241.0383:[c]1[c]c([c]c2c1[c][c]c(=O)o2)O[C]c3nnnn3;243.0673:[c]1[c]c([c]c2c1c([C])[c]c(=O)o2)O[C][c]nn[n];243.0893:[c]1[c]c([c][c]c1c([C])[c]c=O)O[C]c2nnnn2;256.0619:[c]1[c]c([c]c2c1c([C])[c]c(=O)o2)O[C]c3nnnn3;257.0817:[c]1[c]c([c]c2c1c([C])[c]c(=O)o2)O[C]c([n])n(-[c])[n];277.1104:[c]1[c]c([c][c][c]1)O[C]c2nnnn2-c3[c][c]c([C])[c]c3[C];279.0909:[c]1[c]c([c]c([c]1)o)O[C]c2nnnn2-c3[c][c][c][c]c3[C];281.1418:[c]1[c]c([c][c]c1c([C])[c])O[C]c2nnnn2-c([c])c([C])[c];282.1473:[c]([c][c]O[C]c1nnnn1-c([c])c([C])[c]c([C])[c])[c][c][C];283.0844:[c]1[c]c([c]c2c1c([C])[c]c(=O)o2)O[C]c3nnnn3-[c][c];283.1224:[c]1[c]c([c]c([c]1)oc=O)O[C][c]n-c2[c][c]c([C])[c]c2[C];291.1258:[c]1[c]c([c][c]c1[c][C])O[C]c2nnnn2-c3[c][c][c][c]c3[C];292.1264:[c]1[c]c([c][c]c1[c][C])O[C]c2nnnn2-c3[c][c][c][c]c3[C];293.1068:[c]1[c]c([c]c([c]1)o)O[C]c2nnnn2-c3[c][c]c([C])[c]c3[C];295.1188:[c]1[c]c([c]c([c]1)o)O[C]c2nnnn2-c3[c][c]c([C])[c]c3[C];297.0995:[c]1[c]c([c]c2c1c([C])[c]c(=O)o2)O[C]c3nnnn3-[c][c][C];305.1055:[c]1[c]c([c]c2c1c([C])[c]c(=O)o2)O[C][c]n-c3[c][c][c][c]c3[C];307.1581:[c]1[c]c([c][c]c1[c][C])O[C]c2nnnn2-c3[c][c]c([C])[c]c3[C];309.1361:[c]1[c]c([c]c(c1[c][C])o)O[C]c2nnnn2-c3[c][c][c][c]c3[C];310.144:[c]1[c]c([c]c([c]1)oc([c])=O)O[C]c([n])n-c2[c][c]c([C])[c]c2[C];317.1422:[c]1[c]c([c][c]c1c([C])[c])O[C]c2nnnn2-c3[c][c]c([C])[c]c3[C];318.145:[c]1[c]c([c][c]c1c([C])[c])O[C]c2nnnn2-c3[c][c]c([C])[c]c3[C];319.1196:[c]1[c]c([c]c(c1c([C])[c])o)O[C]c2nnnn2-c3[c][c][c][c]c3[C];322.1386:[c]1[c]c([c]c(c1[c][C])o)O[C]c2nnnn2-c3[c][c]c([C])[c]c3[C];335.1526:[c]1[c]c([c]c(c1c([C])[c])o)O[C]c2nnnn2-c3[c][c]c([C])[c]c3[C];336.1559:[c]1[c]c([c]c(c1c([C])[c])o)O[C]c2nnnn2-c3[c][c]c([C])[c]c3[C];337.1541:[c]1[c]c([c]c(c1[c][C])oc=O)O[C]c([n])n(-c2[c][c]c([C])[c]c2[C])[n] 362.137890436 CNP0215709 C20H18N4O3 87.0442:[C2H2N3O+2H]+H+;91.054:[C7H6]+H+;149.0584:[C9H7O2+H]+H+;225.0795:[C12H10N4O-H]+;227.1099:[C13H13N3O]+;238.0512:[C14H10NO3-2H]+;239.0628:[C12H9N4O2-2H]+;241.0383:[C11H6N4O3-H]+;243.0673:[C12H9N3O3]+;243.0893:[C12H9N4O2+H]+H+;256.0619:[C12H9N4O3-H]+;257.0817:[C13H9N3O3+H]+H+;277.1104:[C16H14N4O-H]+;279.0909:[C15H11N4O2]+;281.1418:[C16H14N4O+2H]+H+;282.1473:[C16H16N4O+H]+H+;283.0844:[C14H10N4O3]+H+;283.1224:[C17H14NO3+2H]+H+;291.1258:[C17H14N4O]+H+;292.1264:[C17H14N4O+H]+H+;293.1068:[C16H14N4O2-H]+;295.1188:[C16H14N4O2]+H+;297.0995:[C15H12N4O3]+H+;305.1055:[C19H15NO3]+;307.1581:[C18H17N4O+H]+H+;309.1361:[C17H14N4O2+2H]+H+;310.144:[C18H15N2O3+2H]+H+;317.1422:[C19H18N4O-H]+;318.145:[C19H18N4O]+;319.1196:[C18H15N4O2]+;322.1386:[C18H17N4O2]+H+;335.1526:[C19H18N4O2]+H+;336.1559:[C19H18N4O2+H]+H+;337.1541:[C19H17N3O3+H]+H+ UHFFFAOYSA RLJDYKZFKCRPPA 527.8423915118188 87.0442_7.0;91.054_9.2;149.0584_7.8;225.0795_7.5;227.1099_17.4;238.0512_25.4;239.0628_7.1;241.0383_9.7;243.0673_6.8;243.0893_6.3;256.0619_12.8;257.0817_23.8;277.1104_25.4;279.0909_10.6;281.1418_117.3;282.1473_17.4;283.0844_7.0;283.1224_6.5;291.1258_65.0;292.1264_7.9;293.1068_34.9;295.1188_17.4;297.0995_15.1;305.1055_15.7;307.1581_12.1;309.1361_66.6;310.144_6.5;317.1422_253.7;318.145_34.9;319.1196_15.5;322.1386_7.1;335.1526_999.0;336.1559_174.4;337.1541_17.4 34 74 977 977_CNP0215709 0.7269407063896426 0.7139565847189988 InChI=1S/C19H22O7/c1-9-6-13(20)12(8-24-4)14(7-9)26-18-10(2)15(19(23)25-5)16(21)11(3)17(18)22/h6-7,20-22H,8H2,1-5H3 1324.0;1224.0;2167.0;820.0;1772.0;1572.0;1324.0;1684.0;1684.0;1584.0;1684.0;1572.0;896.0;796.0;1772.0;696.0;1224.0;1324.0;808.0;1584.0;908.0;1324.0;1224.0;1324.0;2648.0;908.0;2648.0;896.0;1224.0;1224.0;1324.0;1772.0;896.0;2167.0;2167.0;1303.0;1784.0;448.0;1324.0 2 87.0442:[c]([C]O[C])[c][O];149.0584:c1([C])[c][c]c([C]O[C])c([c]1)[O];219.016:c1([C])c(c([c]c(c1[O])O[c][c])C(=O)O[C])[O];221.0482:c1([C])c(c([c]c(c1[O])O[c][c])C(=O)O[C])[O];225.0795:c1([C])c(c(c([C])c(c1O[c])[O])[O])C(=O)O[C];243.0673:c([C])([c])[c][c]Oc1c([C])c(c(c([C])c1[O])[O])[C]=O;243.0893:c1([C])[c][c]c([C]O[C])c([c]1)Oc([c][C])c([c][C])[O];245.1204:c1([C])[c][c]c([C]O[C])c([c]1)Oc([c][C])c([c][C])[O];246.1242:c1([C])[c][c]c([C]O[C])c([c]1)Oc([c][C])c([c][C])[O];247.1012:[c]1[c]c(c([C]O[C])c([c]1)Oc([c][C])c([c][C])[O])[O];256.0619:c1([C])[c]c([c]c([c]1)Oc2c([C])[c]c(c([C])c2[O])[O])[O];257.0817:c1([C])[c]c([c]c([c]1)Oc2c([C])[c]c(c([C])c2[O])[O])[O];259.0488:[c]([c])[c][c]Oc1c([C])c(c(c([C])c1[O])[O])C(=O)O[C];259.0996:c1([C])[c]c([c]c([c]1)Oc2c([C])[c]c(c([C])c2[O])[O])[O];263.1314:c1([C])[c]c(c([C]O[C])c([c]1)Oc([c][C])c([c][C])[O])[O];264.1341:c1([C])[c]c(c([C]O[C])c([c]1)Oc([c][C])c([c][C])[O])[O];273.1154:c1([C])[c]c(c([C])c([c]1)Oc2c([C])[c]c(c([C])c2[O])[O])[O];274.073:c([C])([c][c][O])[c][c]Oc1c([C])c(c(c([C])c1[O])[O])[C]=O;274.1198:c1([C])[c]c(c([C])c([c]1)Oc2c([C])[c]c(c([C])c2[O])[O])[O];275.0946:c([C])([c])[c][c]Oc1c([C])c(c(c([C])c1[O])[O])C(=O)O[C];277.1104:c([C])([c])[c][c]Oc1c([C])c(c(c([C])c1[O])[O])C(=O)O[C];279.0909:c1([C])c(c(c([C])c(c1O[c][c][C]O[C])[O])[O])C(=O)O[C];281.1418:[c]([C])[c]c(c([C]O[C])[c][O])Oc([c][C])c(c([C])[c][O])[O];283.0844:c1([C])[c][c]c([C]O[C])c([c]1)Oc2c([C])[c]c(c([C])c2[O])[O];283.1224:c([C])([c]C(=O)O[C])c(c([c][C])[O])O[c]c([C]O[C])[c][O];291.1258:[c]1[c]c(c([C]O[C])c([c]1)Oc2c([C])[c]c(c([C])c2[O])[O])[O];292.1264:c1([C])[c]c(c([C]O[C])c([c]1)Oc([c][C])c(c([C])[c][O])[O])[O];293.1068:c1([C])c(c(c([C])c(c1Oc([c])[c][C]O[C])[O])[O])C(=O)O[C];295.1188:c1([C])c(c(c([C])c(c1Oc([c])[c][C]O[C])[O])[O])C(=O)O[C];297.0995:c1([C])c(c([c]c(c1[O])O[c]c([C]O[C])[c][O])C(=O)O[C])[O];305.1055:[c]1[c]c([c]c([c]1)Oc2c([C])c(c(c([C])c2[O])[O])C(=O)O[C])[O];307.1581:[c]([C])[c]c([c][C]O[C])Oc1c([C])c(c(c([C])c1[O])[O])[C]O[C];309.1361:c1([C])c(c(c([C])c(c1O[c]c([C]O[C])c([c])[O])[O])[O])[C]O[C];317.1422:c1([C])[c]c(c([C])c([c]1)Oc2c([C])c(c(c([C])c2[O])[O])[C]O[C])[O];318.145:c([C])([c])[c]c([c][C]O[C])Oc1c([C])c([c]c([C])c1[O])C(=O)O[C];319.1196:c1([C])[c]c([c]c([c]1)Oc2c([C])c(c(c([C])c2[O])[O])C(=O)O[C])[O];322.1386:[c]([C])[c]c([c][C]O[C])Oc1c([C])c(c(c([C])c1[O])[O])C(=O)O[C];335.1526:c([C])([c])[c]c([c][C]O[C])Oc1c([C])c(c(c([C])c1[O])[O])C(=O)O[C];336.1559:[c]([C])[c]c(c([C]O[C])[c][O])Oc1c([C])c(c(c([C])c1[O])[O])[C]O[C] 362.136553044 CNP0103396 C19H22O7 87.0442:[C4H6O2]+H+;149.0584:[C9H10O2-H]+;219.016:[C11H9O5-2H]+;221.0482:[C11H9O5]+;225.0795:[C11H11O5+H]+H+;243.0673:[C14H12O4-H]+;243.0893:[C15H16O3-H]+;245.1204:[C15H16O3]+H+;246.1242:[C15H16O3+H]+H+;247.1012:[C14H15O4]+;256.0619:[C15H14O4-2H]+;257.0817:[C15H14O4-H]+;259.0488:[C14H13O5-2H]+;259.0996:[C15H14O4]+H+;263.1314:[C15H18O4]+H+;264.1341:[C15H18O4+H]+H+;273.1154:[C16H15O4+H]+H+;274.073:[C15H13O5]+H+;274.1198:[C16H15O4+2H]+H+;275.0946:[C15H16O5-H]+;277.1104:[C15H16O5]+H+;279.0909:[C14H16O6-H]+;281.1418:[C15H18O5+2H]+H+;283.0844:[C17H17O4-2H]+;283.1224:[C14H16O6+2H]+H+;291.1258:[C16H16O5+2H]+H+;292.1264:[C16H19O5]+H+;293.1068:[C15H17O6]+;295.1188:[C15H17O6+H]+H+;297.0995:[C14H14O7+2H]+H+;305.1055:[C16H14O6+2H]+H+;307.1581:[C17H20O5+2H]+H+;309.1361:[C16H18O6+2H]+H+;317.1422:[C18H18O5+2H]+H+;318.145:[C18H19O5+2H]+H+;319.1196:[C17H17O6+H]+H+;322.1386:[C17H20O6+H]+H+;335.1526:[C18H21O6+H]+H+;336.1559:[C18H21O6+2H]+H+ UHFFFAOYSA HIIMSMBCINXEDY 523.9501217438279 87.0442_7.0;149.0584_7.8;219.016_6.8;221.0482_13.8;225.0795_7.5;243.0673_6.8;243.0893_6.3;245.1204_126.9;246.1242_17.4;247.1012_10.0;256.0619_12.8;257.0817_23.8;259.0488_7.3;259.0996_7.6;263.1314_174.4;264.1341_13.5;273.1154_50.7;274.073_25.4;274.1198_7.8;275.0946_39.6;277.1104_25.4;279.0909_10.6;281.1418_117.3;283.0844_7.0;283.1224_6.5;291.1258_65.0;292.1264_7.9;293.1068_34.9;295.1188_17.4;297.0995_15.1;305.1055_15.7;307.1581_12.1;309.1361_66.6;317.1422_253.7;318.145_34.9;319.1196_15.5;322.1386_7.1;335.1526_999.0;336.1559_174.4 39 74 977 977_CNP0103396 0.723284887412715 0.7089927388468938 InChI=1S/C22H22N2OS/c25-22-19(21-7-4-10-26-21)8-9-20-18-11-17(14-24(20)22)13-23(15-18)12-16-5-2-1-3-6-16/h1-10,17-18H,11-15H2 653.0;753.0;305.0;1490.0;1553.0;653.0;958.0;1058.0;1158.0;1533.0;1048.0;1058.0;610.0;710.0;1201.0;1101.0;405.0;2128.0;1201.0;2167.0;1570.0;1877.0;1449.0;2067.0;1877.0;1224.0;2128.0;1999.0;1899.0;1799.0;2128.0;1613.0;1877.0;1977.0;1713.0;1449.0;1306.0 2 91.054:[c]1[c][c][c]c([c]1)[C];227.1099:[c]([c])[c]-c1[c][c]c2[C]3[C][C]([C][N][C]3)[C]n2c1=O;239.0628:[c]1[c][c]sc1-c2[c][c]c3[C]([C][C]([C])[C]n3[c]2)[C];243.0673:[c]1[c][c]sc1-c2[c][c]c3[C]([C][C][C]n3c2=O)[C];243.0893:[c]1[c][c]sc1-[c][c][c]c2[C]3[C][C]([C][N][C]3)[C]n2;245.1204:[c]1[c][c]sc1-[c][c][c]c2[C]3[C][C]([C][N][C]3)[C]n2;246.1242:[c]1[c][c]sc1-[c][c][c]c2[C]3[C][C]([C][N][C]3)[C]n2;247.1012:[c]1[c]c(-[c]s)c(n2[C][C]3[C][C]([C]N([C])[C]3)c12)=O;255.1055:[c]1[c][c]sc1-c2[c][c]c3[C]4[C][C]([C][N][C]4)[C]n3[c]2;256.0619:[c]1[c][c]sc1-c2[c][c]c3[C]([C][C][C]n3c2=O)[C][N];257.0817:[c]1[c][c]sc1-c2[c][c]c3[C]([C][C]([C])[C]n3c2=O)[C];259.0996:[c]1[c][c]sc1-c2[c][c]c3[C]([C][C]([C])[C]n3c2=O)[C];263.1314:[c]1[c][c][c]c([c]1)[C][N][C][C]2[C][C][C]n3c2[c][c][c]c3=O;264.1341:[c]1[c][c][c]c([c]1)[C][N][C][C]2[C][C][C]n3c2[c][c][c]c3=O;273.1154:[c]1[c][c]sc1-c2[c][c]c3[C]4[C][C]([C][N][C]4)[C]n3c2=O;273.1525:[c]1[c][c][c]c([c]1)[C]N2[C][C]3[C][C]([C]2)c4[c][c]c(-[c])[c]n4[C]3;274.1198:[c]1[c][c]sc1-c2[c][c]c3[C]([C][C][C]n3c2=O)[C][N][C];279.0909:[c]1[c][c]sc1-c2[c][c]c3[C]4[C][C]([C]N([C][c])[C]4)[C]n3[c]2;283.0844:[c]1[c][c][c]c([c]1)[C][N][C][C][C]nc([c]-c2[c][c][c]s2)=O;283.1224:[c]1[c][c]sc1-[c][c][c]c2[C]3[C][C]([C]N([C][c][c])[C]3)[C]n2;292.1264:[c]1[c][c][c]c([c]1)[C]N([C])[C][C]([C])[c][c][c][c]-c2[c][c][c]s2;293.1068:[c]1[c][c]sc1-c2[c][c]c3[C]4[C][C]([C]N([C][c][c])[C]4)[C]n3[c]2;295.1188:[c]([c])[c][C]N1[C][C]2[C][C]([C]1)c([c][c][c]-c3[c][c][c]s3)n[C]2;297.0995:[c]1[c][c]sc1-c2[c][c]c3[C]4[C][C]([C]N([C][c])[C]4)[C]n3c2=O;299.1525:[c]1[c][c][c]c([c]1)[C]N2[C][C]3[C][C]([C]2)c4[c][c]c(-[c][c][c])[c]n4[C]3;300.1571:[c]1[c][c][c]c([c]1)[C]N2[C][C]3[C][C]([C]2)c([c][c][c]-[c][c][c][c])n[C]3;301.1727:[c]1[c][c][c]c([c]1)[C]N2[C][C]3[C][C]([C]2)c([c][c][c]-[c][c][c][c])n[C]3;302.1792:[c]1[c][c][c]c([c]1)[C]N2[C][C]3[C][C]([C]2)c([c][c][c]-[c][c][c][c])n[C]3;305.1055:[c]1[c][c][c]c([c]1)[C]N2[C][C]3[C][C]([C]2)c4[c][c]c(-[c]s)[c]n4[C]3;306.1287:[c]([c])[c]c([c][c])[C]N1[C][C][C][C]([C]1)[c][c][c][c]-c2[c][c][c]s2;309.1361:[c]([c])c([c])[C]N1[C][C]2[C][C]([C]1)c([c][c][c]-c3[c][c][c]s3)n[C]2;310.144:[c]([c])c([c])[C]N1[C][C]2[C][C]([C]1)c([c][c][c]-c3[c][c][c]s3)n[C]2;313.1323:[c]1[c][c][c]c([c]1)[C]N([C][C]([C])[C]nc([c]-c2[c][c][c]s2)=O)[C];319.1196:[c]1[c][c][c]c([c]1)[C]N2[C][C][C]nc([c][c][c]-c3[c][c][c]s3)[C][C]2;322.1386:[c]1[c][c][c]c([c]1)[C]N([C])[C][C]([C])[c][c][c]c(-c2[c][c][c]s2)c=O;335.1526:[c]1[c][c][c]c([c]1)[C]N2[C][C]3[C][C]([C]2)c([c][c][c]-c4[c][c][c]s4)n[C]3;336.1559:[c]1[c][c][c]c([c]1)[C]N2[C][C]3[C][C]([C]2)c([c][c][c]-c4[c][c][c]s4)n[C]3 362.145284324 CNP0026444 C22H22N2OS 91.054:[C7H7]+;227.1099:[C14H14N2O]+H+;239.0628:[C15H15NS-2H]+;243.0673:[C14H13NOS]+;243.0893:[C14H15N2S]+;245.1204:[C14H15N2S+H]+H+;246.1242:[C14H15N2S+2H]+H+;247.1012:[C13H14N2OS]+H+;255.1055:[C15H15N2S]+;256.0619:[C14H13N2OS-H]+;257.0817:[C15H15NOS]+;259.0996:[C15H15NOS+H]+H+;263.1314:[C17H17N2O-2H]+;264.1341:[C17H17N2O-H]+;273.1154:[C15H15N2OS+H]+H+;273.1525:[C19H19N2-2H]+;274.1198:[C15H15N2OS+2H]+H+;279.0909:[C17H17N2S-2H]+;283.0844:[C16H15N2OS]+;283.1224:[C17H18N2S]+H+;292.1264:[C19H19NS-H]+;293.1068:[C18H18N2S-H]+;295.1188:[C18H19N2S]+;297.0995:[C17H17N2OS]+;299.1525:[C21H21N2-2H]+;300.1571:[C21H22N2-2H]+;301.1727:[C21H22N2-H]+;302.1792:[C21H22N2]+;305.1055:[C19H19N2S-2H]+;306.1287:[C20H20NS]+;309.1361:[C19H20N2S]+H+;310.144:[C19H20N2S+H]+H+;313.1323:[C18H19N2OS+H]+H+;319.1196:[C20H20N2S-H]+;322.1386:[C20H19NOS]+H+;335.1526:[C21H22N2S]+H+;336.1559:[C21H22N2S+H]+H+ UHFFFAOYSA TUJYTNVOKDXXAL 520.3073124964973 91.054_9.2;227.1099_17.4;239.0628_7.1;243.0673_6.8;243.0893_6.3;245.1204_126.9;246.1242_17.4;247.1012_10.0;255.1055_14.0;256.0619_12.8;257.0817_23.8;259.0996_7.6;263.1314_174.4;264.1341_13.5;273.1154_50.7;273.1525_17.4;274.1198_7.8;279.0909_10.6;283.0844_7.0;283.1224_6.5;292.1264_7.9;293.1068_34.9;295.1188_17.4;297.0995_15.1;299.1525_99.9;300.1571_15.7;301.1727_12.2;302.1792_19.0;305.1055_15.7;306.1287_7.5;309.1361_66.6;310.144_6.5;313.1323_13.3;319.1196_15.5;322.1386_7.1;335.1526_999.0;336.1559_174.4 37 74 977 977_CNP0026444 0.7282654775585345 0.7089010303009327 InChI=1S/C19H22O7/c1-10-3-12(21)7-13(4-10)24-14-5-11(2)6-15(8-14)25-19-18(23)17(22)16(9-20)26-19/h3-8,16-23H,9H2,1-2H3 1324.0;1168.0;2144.0;720.0;1068.0;1268.0;708.0;908.0;808.0;1256.0;1056.0;708.0;2032.0;2132.0;1920.0;1168.0;1156.0;808.0;1772.0;708.0;2120.0;708.0;1056.0;808.0;1156.0;1672.0;1324.0;1056.0;2648.0;1684.0;1784.0;1224.0;1324.0;1772.0;1156.0;2144.0;1324.0;2648.0;1168.0;1268.0;708.0;1324.0 2 87.0442:[C]([C])[C]([C][O])[O];91.054:c1([C])[c][c][c][c][c]1;149.0584:c1([C])[c][c][c]c([c]1)O[C][C][O];221.0482:c1([C])[c][c][c]c([c]1)Oc2[c]c([C])[c]c([c]2)O[C];225.0795:[c]1[c][c][c]c([c]1)O[C]2[C]([C]([C]([C][O])O2)[O])[O];238.0512:[c]1[c]c([c]c([c]1)O[C]2[C]([C]([C]([C][O])O2)[O])[O])[O];239.0628:[c]1[c]c([c]c([c]1)O[C]2[C]([C]([C]([C][O])O2)[O])[O])[O];241.0383:[c]1[c]c([c]c([c]1)Oc2[c]c([C])[c]c([c]2)O[C][O])[O];243.0673:[c]1[c]c([c]c([c]1)Oc2[c]c([C])[c]c([c]2)O[C][O])[O];243.0893:c1([C])[c]c([c]c([c]1)Oc2[c]c([C])[c]c([c]2)O[C])[O];245.1204:c([C])([c])[c]c([c])Oc1[c]c([C])[c]c([c]1)O[C][C][O];246.1242:c([C])([c])[c]c([c])Oc1[c]c([C])[c]c([c]1)O[C][C][O];247.1012:[c]([C])[c][c]Oc1[c]c([C])[c]c([c]1)O[C]O[C][C][O];255.1055:c1([C])[c][c][c]c([c]1)Oc2[c]c([C])[c]c([c]2)O[C][C][O];256.0619:[c]1[c]c([c]c([c]1)Oc2[c]c([C])[c]c([c]2)O[C][C][O])[O];257.0817:c1([C])[c]c([c]c([c]1)Oc2[c]c([C])[c]c([c]2)O[C][O])[O];259.0488:c1([C])[c]c([c]c([c]1)O[C]2[C]([C]([C]O2)[O])[O])Oc([c])[c];259.0996:c1([C])[c]c([c]c([c]1)Oc2[c]c([C])[c]c([c]2)O[C][O])[O];263.1314:[c]([C])[c]c([c])Oc1[c]c([C])[c]c([c]1)O[C]O[C][C][O];273.1154:c1([C])[c]c([c]c([c]1)Oc2[c]c([C])[c]c([c]2)O[C][C][O])[O];274.073:[c]1[c]c([c]c([c]1)Oc2[c]c([C])[c]c([c]2)O[C]([C][O])[O])[O];274.1198:c1([C])[c]c([c]c([c]1)Oc2[c]c([C])[c]c([c]2)O[C][C][O])[O];275.0946:[c]1[c]c([c]c([c]1)Oc2[c]c([C])[c]c([c]2)O[C]([C][O])[O])[O];277.1104:[c]([C])[c][c]Oc1[c]c([C])[c]c([c]1)O[C]2[C]([C]([C]O2)[O])[O];279.0909:c1([C])[c]c([c]c([c]1)O[C]2[C]([C]([C]([C][O])O2)[O])[O])O[c][c];283.0844:c1([C])[c]c([c]c([c]1)Oc2[c]c([C])[c]c([c]2)O[C]O[C][C])[O];283.1224:c([C])([c][c]Oc([c])[c])[c][c]O[C]1[C]([C]([C]([C][O])O1)[O])[O];291.1258:[c]([C])[c][c]Oc1[c]c([C])[c]c([c]1)O[C]2[C]([C]([C]([C])O2)[O])[O];292.1264:[c]([C])[c][c]Oc1[c]c([C])[c]c([c]1)O[C]2[C]([C]([C]([C])O2)[O])[O];293.1068:c1([C])[c]c([c]c([c]1)O[C]2[C]([C]([C]([C][O])O2)[O])[O])Oc([c])[c];295.1188:c1([C])[c]c([c]c([c]1)O[C]2[C]([C]([C]([C][O])O2)[O])[O])Oc([c])[c];297.0995:[c]1[c]c([c]c([c]1)O[c][c][c]O[C]2[C]([C]([C]([C][O])O2)[O])[O])[O];305.1055:[c]1[c]c([c]c([c]1)Oc2[c]c([C])[c]c([c]2)O[C]([C]([C][O])[O])[O])[O];307.1581:[c]([C])[c]c([c])Oc1[c]c([C])[c]c([c]1)O[C][C]([C]([C][C][O])[O])[O];309.1361:[c]([C])[c][c]Oc1[c]c([C])[c]c([c]1)O[C]2[C]([C]([C]([C][O])O2)[O])[O];310.144:[c]([C])[c]c([c])O[c][c]c([C])[c][c]O[C]1[C]([C]([C]([C][O])O1)[O])[O];317.1422:c1([C])[c]c([c]c([c]1)Oc2[c]c([C])[c]c([c]2)O[C][C]([C]([C])[O])[O])[O];318.145:c1([C])[c]c([c]c([c]1)Oc2[c]c([C])[c]c([c]2)O[C][C]([C]([C])[O])[O])[O];319.1196:c1([C])[c]c([c]c([c]1)Oc2[c]c([C])[c]c([c]2)O[C]([C]([C][O])[O])[O])[O];322.1386:[c]([C])[c]c([c])Oc1[c]c([C])[c]c([c]1)O[C]2[C]([C]([C]([C][O])O2)[O])[O];335.1526:c([C])([c])[c]c([c])Oc1[c]c([C])[c]c([c]1)O[C]2[C]([C]([C]([C][O])O2)[O])[O];336.1559:[c]([C])[c]c([c][c][O])Oc1[c]c([C])[c]c([c]1)O[C][C]([C]([C][C][O])[O])[O] 362.136553044 CNP0431325 C19H22O7 87.0442:[C4H5O2+H]+H+;91.054:[C7H6]+H+;149.0584:[C9H9O2]+;221.0482:[C15H11O2-2H]+;225.0795:[C11H12O5]+H+;238.0512:[C11H12O6-2H]+;239.0628:[C11H12O6-H]+;241.0383:[C14H11O4-2H]+;243.0673:[C14H11O4]+;243.0893:[C15H14O3]+H+;245.1204:[C15H15O3+H]+H+;246.1242:[C15H15O3+2H]+H+;247.1012:[C14H15O4]+;255.1055:[C16H13O3+H]+H+;256.0619:[C15H13O4-H]+;257.0817:[C15H14O4-H]+;259.0488:[C14H13O5-2H]+;259.0996:[C15H14O4]+H+;263.1314:[C15H16O4+2H]+H+;273.1154:[C16H16O4]+H+;274.073:[C15H13O5]+H+;274.1198:[C16H16O4+H]+H+;275.0946:[C15H13O5+H]+H+;277.1104:[C15H15O5+H]+H+;279.0909:[C14H16O6-H]+;283.0844:[C17H15O4]+;283.1224:[C14H16O6+2H]+H+;291.1258:[C16H17O5+H]+H+;292.1264:[C16H17O5+2H]+H+;293.1068:[C15H17O6]+;295.1188:[C15H17O6+H]+H+;297.0995:[C14H14O7+2H]+H+;305.1055:[C16H15O6+H]+H+;307.1581:[C17H20O5+2H]+H+;309.1361:[C16H19O6+H]+H+;310.144:[C16H19O6+2H]+H+;317.1422:[C18H19O5+H]+H+;318.145:[C18H19O5+2H]+H+;319.1196:[C17H18O6]+H+;322.1386:[C17H20O6+H]+H+;335.1526:[C18H21O6+H]+H+;336.1559:[C18H21O6+2H]+H+ UHFFFAOYSA LYTCQTSZCQWGQZ 520.2400104996395 87.0442_7.0;91.054_9.2;149.0584_7.8;221.0482_13.8;225.0795_7.5;238.0512_25.4;239.0628_7.1;241.0383_9.7;243.0673_6.8;243.0893_6.3;245.1204_126.9;246.1242_17.4;247.1012_10.0;255.1055_14.0;256.0619_12.8;257.0817_23.8;259.0488_7.3;259.0996_7.6;263.1314_174.4;273.1154_50.7;274.073_25.4;274.1198_7.8;275.0946_39.6;277.1104_25.4;279.0909_10.6;283.0844_7.0;283.1224_6.5;291.1258_65.0;292.1264_7.9;293.1068_34.9;295.1188_17.4;297.0995_15.1;305.1055_15.7;307.1581_12.1;309.1361_66.6;310.144_6.5;317.1422_253.7;318.145_34.9;319.1196_15.5;322.1386_7.1;335.1526_999.0;336.1559_174.4 42 74 977 977_CNP0431325 0.7501592581776056 0.7083315751117774 InChI=1S/C22H22N2OS/c25-21-9-8-20(17-5-2-1-3-6-17)22-18-11-16(13-24(21)22)12-23(14-18)15-19-7-4-10-26-19/h1-10,16,18H,11-15H2 653.0;753.0;1060.0;1529.0;1306.0;1365.0;1265.0;1365.0;960.0;1201.0;2609.0;1244.0;1044.0;1201.0;405.0;960.0;2128.0;960.0;2167.0;1877.0;1877.0;1449.0;1449.0;1349.0;1224.0;2128.0;1999.0;1899.0;1799.0;2128.0;1613.0;653.0;753.0;2120.0;1449.0;917.0 2 91.054:[c]1[c][c][c]c([c]1)-[c];227.1099:[c]([c])[c]-c1[c][c]c(n2[C][C]3[C][C]([C][N][C]3)c12)=O;239.0628:[c]1[c][c][c]c([c]1)-[c][c][C][C][N][C]c2[c][c][c]s2;243.0893:[c]1[c][c]sc1[C]N2[C][C]3[C][C]([C]2)c([c][c])n[C]3;245.1204:[c]1[c][c]sc1[C]N2[C][C]3[C][C]([C]2)c([c][c])n[C]3;246.1242:[c]1[c][c]sc1[C]N2[C][C]3[C][C]([C]2)c([c][c])n[C]3;247.1012:[c]1[c][c]sc1[C]N2[C][C]3[C][C]([C]2)[c]n([C]3)c=O;255.1055:[c]1[c][c]sc1[C]N2[C][C]3[C][C]([C]2)c([c][c][c])n[C]3;256.0619:[c]1[c]c(-[c])c2[C]3[C][C]([C]N([C]3)[C][c]s)[C]n2c1=O;257.0817:[c]1[c][c]sc1[C]N2[C][C]3[C][C]([C]2)c([c])n([C]3)c=O;259.0996:[c]1[c][c]sc1[C]N2[C][C]3[C][C]([C]2)c([c])n([C]3)c=O;263.1314:[c]1[c][c][c]c([c]1)-c2[c][c]c(n3[C][C][C][C]([C][N][C])c23)=O;264.1341:[c]1[c][c][c]c([c]1)-c2[c][c]c(n3[C][C]4[C][C]([C][N][C]4)c23)=O;273.1154:[c]1[c][c]sc1[C]N2[C][C]3[C][C]([C]2)[c]n([C]3)c([c][c])=O;273.1525:[c]1[c][c][c]c([c]1)-c2[c][c][c]n3[C][C]4[C][C]([C]N([C]4)[C][c])c23;274.1198:[c]1[c][c]sc1[C]N2[C][C]3[C][C]([C]2)[c]n([C]3)c([c][c])=O;279.0909:[c]1[c][c]sc1[C]N2[C][C]3[C][C]([C]2)c4c([c][c][c]n4[C]3)-[c];283.0844:[c]1[c][c]sc1[C][N][C][C]2[C][C]c3c([c][c]c(n3[C]2)=O)-[c];283.1224:[c]([c])c([c])-[c]c1[C]2[C][C]([C]N([C]2)[C]c3[c][c][c]s3)[C]n1;292.1264:[c]1[c][c][c]c([c]1)-c([c][c])[c][C]([C])[C]N([C])[C]c2[c][c][c]s2;293.1068:[c]1[c][c][c]c([c]1)-[c]c2[C][C]N([C][C][C]n2)[C]c3[c][c][c]s3;295.1188:[c]1[c][c][c]c([c]1)-[c]c2[C][C]N([C][C][C]n2)[C]c3[c][c][c]s3;297.0995:[c]1[c][c]sc1[C]N2[C][C]3[C][C]([C]2)c4c([c][c]c(n4[C]3)=O)-[c];299.1525:[c]1[c][c][c]c([c]1)-c2[c][c][c]n3[C][C]4[C][C]([C]N([C]4)[C][c][c][c])c23;300.1571:[c]1[c][c][c]c([c]1)-c([c][c])c2[C]3[C][C]([C]N([C]3)[C][c][c][c][c])[C]n2;301.1727:[c]1[c][c][c]c([c]1)-c([c][c])c2[C]3[C][C]([C]N([C]3)[C][c][c][c][c])[C]n2;302.1792:[c]1[c][c][c]c([c]1)-c([c][c])c2[C]3[C][C]([C]N([C]3)[C][c][c][c][c])[C]n2;305.1055:[c]1[c][c][c]c([c]1)-c2[c][c][c]n3[C][C]4[C][C]([C]N([C]4)[C][c]s)c23;306.1287:[c]([c])[c]c([c][c])-c([c][c])[c][C]1[C][C][C]N([C]1)[C]c2[c][c][c]s2;309.1361:[c]1[c][c][c]c([c]1)-[c]c2[C]3[C][C]([C]N([C]3)[C]c4[c][c][c]s4)[C]n2;310.144:[c]1[c][c][c]c([c]1)-[c]c2[C]3[C][C]([C]N([C]3)[C]c4[c][c][c]s4)[C]n2;313.1323:[c]([c])c([c])-[c]c1[C]2[C][C]([C]N([C]2)[C]c3[c][c][c]s3)[C]n1c=O;319.1196:[c]1[c][c][c]c([c]1)-c([c][c])c2[C][C]N([C][C][C]n2)[C]c3[c][c][c]s3;322.1386:[c]1[c][c][c]c([c]1)-c([c])c2[C]3[C][C]([C]N([C]3)[C]c4[c][c][c]s4)[C]n2;335.1526:[c]1[c][c][c]c([c]1)-c([c][c])c2[C]3[C][C]([C]N([C]3)[C]c4[c][c][c]s4)[C]n2;336.1559:[c]1[c][c][c]c([c]1)-c([c][c])c2[C]3[C][C]([C]N([C]3)[C]c4[c][c][c]s4)[C]n2 362.145284324 CNP0157734 C22H22N2OS 91.054:[C7H5+H]+H+;227.1099:[C14H14N2O]+H+;239.0628:[C15H13NS]+;243.0893:[C14H16N2S-H]+;245.1204:[C14H16N2S]+H+;246.1242:[C14H16N2S+H]+H+;247.1012:[C13H15N2OS]+;255.1055:[C15H17N2S-2H]+;256.0619:[C14H14N2OS-2H]+;257.0817:[C14H15N2OS-2H]+;259.0996:[C14H15N2OS]+;263.1314:[C17H17N2O-2H]+;264.1341:[C17H17N2O-H]+;273.1154:[C15H17N2OS]+;273.1525:[C19H19N2-2H]+;274.1198:[C15H17N2OS]+H+;279.0909:[C17H17N2S-2H]+;283.0844:[C16H15N2OS]+;283.1224:[C17H18N2S]+H+;292.1264:[C19H19NS-H]+;293.1068:[C18H18N2S-H]+;295.1188:[C18H18N2S]+H+;297.0995:[C17H17N2OS]+;299.1525:[C21H21N2-2H]+;300.1571:[C21H22N2-2H]+;301.1727:[C21H22N2-H]+;302.1792:[C21H22N2]+;305.1055:[C19H19N2S-2H]+;306.1287:[C20H20NS]+;309.1361:[C19H20N2S]+H+;310.144:[C19H20N2S+H]+H+;313.1323:[C18H18N2OS+2H]+H+;319.1196:[C20H20N2S-H]+;322.1386:[C20H21N2S]+H+;335.1526:[C21H22N2S]+H+;336.1559:[C21H22N2S+H]+H+ UHFFFAOYSA MVSRCHDCCALPAW 519.822105374774 91.054_9.2;227.1099_17.4;239.0628_7.1;243.0893_6.3;245.1204_126.9;246.1242_17.4;247.1012_10.0;255.1055_14.0;256.0619_12.8;257.0817_23.8;259.0996_7.6;263.1314_174.4;264.1341_13.5;273.1154_50.7;273.1525_17.4;274.1198_7.8;279.0909_10.6;283.0844_7.0;283.1224_6.5;292.1264_7.9;293.1068_34.9;295.1188_17.4;297.0995_15.1;299.1525_99.9;300.1571_15.7;301.1727_12.2;302.1792_19.0;305.1055_15.7;306.1287_7.5;309.1361_66.6;310.144_6.5;313.1323_13.3;319.1196_15.5;322.1386_7.1;335.1526_999.0;336.1559_174.4 36 74 977 977_CNP0157734 0.7275938916709004 0.6995932537338482 InChI=1S/C18H17F3N4O/c19-18(20,21)13-3-4-16-15(6-13)24-17-11-26-10-14(25(16)17)9-23-8-12-2-1-5-22-7-12/h1-7,14,23H,8-11H2 2044.0;1058.0;2144.0;1325.0;1531.0;1629.0;932.0;1032.0;1572.0;1213.0;1113.0;448.0;1213.0;1244.0;1025.0;1013.0;405.0;1213.0;1056.0;1056.0;1256.0;1772.0;1908.0;1256.0;1920.0;1156.0;1224.0;448.0;2144.0;1708.0;448.0;1920.0;2044.0;1224.0;1920.0;1809.0;2045.0;2145.0;1192.0;1709.0;1809.0;696.0;2044.0 2 88.0756:[C]([C][N])[C]O[C];113.0748:[C]1([C][N])[C]O[C][c]n1;149.0584:[C]1([C][N])[C]O[C]c2n[c][c]n12;221.0482:[c]1[c]c([c]c2c1n3[C][C]O[C]c3n2)[C](F)F;225.0795:[c]1[c]c([c]c2c1n3[C][C]O[C]c3n2)[C](F)F;227.1099:[c]1[c][c][c]c2c1n3[C]([C][N][C][c])[C]O[C]c3n2;238.0512:[c]1[c]c([c]c2c1n([C][C][N])c([C])n2)C(F)(F)F;239.0628:[c]1[c]c([c]c2c1n([C][C][N])c([C])n2)C(F)(F)F;243.0673:[c]1[c]c([c]c2c1n3[C][C]O[C]c3n2)C(F)(F)F;243.0893:[c]1[c]c([c]c2c1n([C][C][N])c([C])n2)C(F)(F)F;247.1012:[c]1[c][c]n[c]c1[C][N][C][C]n2c3[c][c][c][c]c3n[c]2;255.1055:[c]1[c]c([c]c2c1n([C]([C][N])[C])c([C])n2)C(F)(F)F;256.0619:[c]1[c]c([c]c2c1n([C][C][N])c([C][O])n2)C(F)(F)F;257.0817:[c]1[c]c([c]c2c1n3[C]([C])[C]O[C]c3n2)C(F)(F)F;259.0996:[c]1[c]c([c]c2c1n([C][C][N])c([C][O])n2)C(F)(F)F;263.1314:[c]1[c][c]n[c]c1[C][N][C][C]n2c3[c][c][c][c]c3nc2[C];264.1341:[c]1[c][c]n[c]c1[C][N][C][C]n2c3[c][c][c][c]c3nc2[C];273.1154:[c]1[c]c([c]c2c1n([C][C][N][C])c([C][O])n2)C(F)(F)F;274.1198:[c]([c][c]C(F)(F)F)c1[c]nc2[C]O[C][C]([C][N][C])n12;275.0946:[c]1[c]c([c]c2c1n3[C]([C][N][C][c])[C]O[C]c3n2)[C](F)F;277.1104:[c]1[c][c]n[c]c1[C][N][C][C]n2c3[c][c][c][c]c3nc2[C][O];279.0909:[c]([c])[c][C][N][C][C]n1c2[c][c]c([c]c2n[c]1)C(F)(F)F;281.1418:[c]1[c][c]n[c]c1[C][N][C][C]n2c3[c][c][c][c]c3nc2[C][O];282.1473:[c]1[c][c]n[c]c1[C][N][C][C]2[C]O[C]c3nc([c])c([c][c])n23;283.0844:[c]1[c]c([c]c2c1n3[C]([C][N][C])[C]O[C]c3n2)C(F)(F)F;283.1224:[c]1[c]c([c]c2c1n([C]([C][N][C][c])[C])c([C])n2)C(F)(F)F;291.1258:[c]1[c]c([c]c2c1n3[C]([C][N][C][c][c])[C]O[C]c3n2)[C](F)F;292.1264:[c]1[c][c]n[c]c1[C][N][C][C]2[C]O[C]c3nc4[c][c][c][c]c4n23;293.1068:[c]1[c]c([c]c2c1n([C][C][N][C][c][c]n[c])[c]n2)C(F)(F)F;295.1188:[c]1[c]c([c]c2c1n([C]([C][N][C][c][c])[C])c([C])n2)C(F)(F)F;297.0995:[c]1[c]c([c]c2c1n3[C]([C][N][C][c])[C]O[C]c3n2)C(F)(F)F;305.1055:[c]1[c]c([c]c2c1n([C][C][N][C]c([c])[c]n[c])[c]n2)C(F)(F)F;306.1287:[c]1[c]c([c]c2c1n3[C]([C][N][C][c][c][n])[C]O[C]c3n2)[C](F)F;309.1361:[c]1[c]c([c]c2c1n([C]([C][N][C][c][c][n])[C])c([C])n2)C(F)(F)F;310.144:[c]1[c]c([c]c2c1n([C]([C][N][C][c][c][n])[C])c([C])n2)C(F)(F)F;313.1323:[c]1[c][c]n[c]c1[C][N][C][C]n2c3[c][c]c([c]c3nc2[C])[C](F)F;317.1422:[c]([c])c([c])[C][N][C][C]1[C]O[C]c2nc3[c]c([c][c]c3n12)[C](F)F;318.145:[c]([c])c([c])[C][N][C][C]1[C]O[C]c2nc3[c]c([c][c]c3n12)[C](F)F;319.1196:[c]1[c][c]n[c]c1[C][N][C][C]n2c3[c][c]c([c]c3n[c]2)C(F)(F)F;322.1386:[c]1[c]c([c]c2c1n([C]([C][N][C][c][c]n[c])[C])c([C])n2)C(F)(F)F;335.1526:[c]1[c]c([c]c2c1n([C]([C][N][C]c([c])[c]n[c])[C])c([C])n2)C(F)(F)F;336.1559:[c]1[c]c([c]c2c1n([C]([C][N][C]c([c])[c]n[c])[C])c([C])n2)C(F)(F)F;337.1541:[c]([c])c([c])[C][N][C][C]1[C]O[C]c2nc3[c]c([c][c]c3n12)C(F)(F)F 362.135445824 CNP0014989 C18H17F3N4O 88.0756:[C4H8NO+H]+H+;113.0748:[C5H8N2O]+H+;149.0584:[C7H8N3O-H]+;221.0482:[C11H8F2N2O-H]+;225.0795:[C11H8F2N2O+2H]+H+;227.1099:[C13H13N3O]+;238.0512:[C11H9F3N3-2H]+;239.0628:[C11H9F3N3-H]+;243.0673:[C11H8F3N2O+H]+H+;243.0893:[C11H9F3N3+2H]+H+;247.1012:[C15H13N4-2H]+;255.1055:[C12H11F3N3]+H+;256.0619:[C11H9F3N3O]+;257.0817:[C12H10F3N2O+H]+H+;259.0996:[C11H9F3N3O+2H]+H+;263.1314:[C16H15N4]+;264.1341:[C16H15N4]+H+;273.1154:[C12H11F3N3O+2H]+H+;274.1198:[C12H12F3N3O+2H]+H+;275.0946:[C14H13F2N3O-2H]+;277.1104:[C16H15N4O-2H]+;279.0909:[C14H11F3N3]+H+;281.1418:[C16H15N4O+H]+H+;282.1473:[C16H17N4O]+H+;283.0844:[C13H13F3N3O-H]+;283.1224:[C14H13F3N3+2H]+H+;291.1258:[C15H14F2N3O]+H+;292.1264:[C17H17N4O-H]+;293.1068:[C14H11F3N4]+H+;295.1188:[C15H14F3N3+H]+H+;297.0995:[C14H13F3N3O]+H+;305.1055:[C15H12F3N4]+;306.1287:[C15H14F2N4O+H]+H+;309.1361:[C15H14F3N4+H]+H+;310.144:[C15H14F3N4+2H]+H+;313.1323:[C17H15F2N4]+;317.1422:[C17H16F2N3O]+H+;318.145:[C17H16F2N3O+H]+H+;319.1196:[C16H13F3N4]+H+;322.1386:[C16H15F3N4+H]+H+;335.1526:[C17H16F3N4+H]+H+;336.1559:[C17H16F3N4+2H]+H+;337.1541:[C17H16F3N3O+H]+H+ UHFFFAOYSA ZCZXWFXBFLFKAG 513.4093281166096 88.0756_15.1;113.0748_6.5;149.0584_7.8;221.0482_13.8;225.0795_7.5;227.1099_17.4;238.0512_25.4;239.0628_7.1;243.0673_6.8;243.0893_6.3;247.1012_10.0;255.1055_14.0;256.0619_12.8;257.0817_23.8;259.0996_7.6;263.1314_174.4;264.1341_13.5;273.1154_50.7;274.1198_7.8;275.0946_39.6;277.1104_25.4;279.0909_10.6;281.1418_117.3;282.1473_17.4;283.0844_7.0;283.1224_6.5;291.1258_65.0;292.1264_7.9;293.1068_34.9;295.1188_17.4;297.0995_15.1;305.1055_15.7;306.1287_7.5;309.1361_66.6;310.144_6.5;313.1323_13.3;317.1422_253.7;318.145_34.9;319.1196_15.5;322.1386_7.1;335.1526_999.0;336.1559_174.4;337.1541_17.4 43 74 977 977_CNP0014989 0.7252086320052946 0.6919890300943607 InChI=1S/C19H22O7/c20-10-15-16(22)17(23)18(24)19(26-15)25-14-7-3-12(4-8-14)9-11-1-5-13(21)6-2-11/h1-8,15-24H,9-10H2 1324.0;1168.0;2144.0;708.0;1056.0;896.0;796.0;1168.0;1068.0;2132.0;708.0;2020.0;2120.0;1920.0;1156.0;808.0;708.0;2120.0;696.0;1672.0;796.0;1572.0;1584.0;2648.0;2144.0;1056.0;1324.0;1684.0;1784.0;1324.0;1224.0;1572.0;2144.0;1324.0;1168.0;1268.0;708.0;1324.0 2 87.0442:[C]([C])[C]([C][O])[O];91.054:[c]1[c]c([c][c][c]1)[C];149.0584:[c]1[c]c([c][c]c1O[C][C][O])[C];221.0482:[c]1[c][c][c][c]c1O[C]2[C]([C]([C]([C]O2)[O])[O])[O];225.0795:[c]1[c][c][c][c]c1O[C]2[C]([C]([C]([C]O2)[O])[O])[O];238.0512:[c]1[c]c([c][c][c]1)[C]c2[c][c]c([c][c]2)O[C]([C][O])[O];239.0628:[c]1[c]c([c][c][c]1)[C]c2[c][c]c([c][c]2)O[C]([C][O])[O];243.0673:[c]([c][c][C]c1[c][c]c([c][c]1)O[C]([C][O])[O])c([c])[O];243.0893:[c]1[c]c([c][c]c1[O])[C]c2[c][c]c([c][c]2)O[C][C][O];245.1204:[c][c]c([c][c])[C]c1[c][c]c([c][c]1)O[C]O[C][C][O];246.1242:[c][c]c([c][c])[C]c1[c][c]c([c][c]1)O[C]O[C][C][O];247.1012:[c]1[c]c([c][c]c1O[C]([C][O])O[C][C][O])[C]c([c])[c];255.1055:[c]1[c]c([c][c]c1[O])[C]c2[c][c]c([c][c]2)O[C]O[C][C];257.0817:[c]1[c]c([c][c]c1[O])[C]c2[c][c]c([c][c]2)O[C]([C][O])[O];259.0996:[c]1[c]c([c][c]c1[O])[C]c2[c][c]c([c][c]2)O[C]([C][O])[O];263.1314:[c][c]c([c])[C]c1[c][c]c([c][c]1)O[C]([C][O])O[C][C][O];273.1154:[c]1[c]c([c][c]c1[O])[C]c2[c][c]c([c][c]2)O[C]O[C][C][O];274.073:[c]1[c]c([c][c]c1O[C]2[C]([C]([C]([C]O2)[O])[O])[O])[C]c([c])[c];274.1198:[c]1[c]c([c][c]c1[O])[C]c2[c][c]c([c][c]2)O[C]O[C][C][O];275.0946:[c]1[c]c([c][c]c1O[C]2[C]([C]([C]([C]O2)[O])[O])[O])[C]c([c])[c];277.1104:[c]1[c]c([c][c]c1O[C]2[C]([C]([C]([C]([C])O2)[O])[O])[O])[C][c][c];279.0909:[c]([c][c][C]c([c])[c])[c]O[C]1[C]([C]([C]([C]([C][O])O1)[O])[O])[O];281.1418:[c]1[c]c([c][c]c1O[C][C]([C]([C]([C][C][O])[O])[O])[O])[C][c][c];283.0844:[c]1[c]c([c][c]c1[O])[C]c2[c][c]c([c][c]2)O[C]([C][O])O[C][C];283.1224:[c]1[c]c([c][c]c1O[C]2[C]([C]([C]([C]([C][O])O2)[O])[O])[O])[C][c];291.1258:[c]1[c]c([c][c]c1O[C]2[C]([C]([C]([C]([C])O2)[O])[O])[O])[C]c([c])[c];292.1264:[c]1[c]c([c][c]c1O[C]2[C]([C]([C]([C]([C])O2)[O])[O])[O])[C]c([c])[c];293.1068:[c]1[c]c([c][c]c1O[C]2[C]([C]([C]([C]([C][O])O2)[O])[O])[O])[C][c][c];295.1188:[c]1[c]c([c][c]c1O[C]2[C]([C]([C]([C]([C][O])O2)[O])[O])[O])[C][c][c];305.1055:[c]([c][c][C]c1[c][c]c([c][c]1)O[C]2[C]([C]([C]([C]O2)[O])[O])[O])[c][O];307.1581:[c][c]c([c])[C]c1[c][c]c([c][c]1)O[C][C]([C]([C]([C][C][O])[O])[O])[O];309.1361:[c]1[c]c([c][c]c1O[C]2[C]([C]([C]([C]([C][O])O2)[O])[O])[O])[C]c([c])[c];317.1422:[c]1[c]c([c][c]c1[O])[C]c2[c][c]c([c][c]2)O[C][C]([C]([C]([C])[O])[O])[O];318.145:[c]1[c]c([c][c]c1[O])[C]c2[c][c]c([c][c]2)O[C][C]([C]([C]([C])[O])[O])[O];319.1196:[c]1[c]c([c][c]c1[O])[C]c2[c][c]c([c][c]2)O[C]([C]([C]([C][O])[O])[O])[O];322.1386:[c][c]c([c])[C]c1[c][c]c([c][c]1)O[C]2[C]([C]([C]([C]([C][O])O2)[O])[O])[O];335.1526:[c][c]c([c][c])[C]c1[c][c]c([c][c]1)O[C]2[C]([C]([C]([C]([C][O])O2)[O])[O])[O];336.1559:[c]([c][c][C]c1[c][c]c([c][c]1)O[C][C]([C]([C]([C][C][O])[O])[O])[O])c([c])[O] 362.1365530439999 CNP0179691 C19H22O7 87.0442:[C4H5O2+H]+H+;91.054:[C7H6]+H+;149.0584:[C9H9O2]+;221.0482:[C11H11O5-2H]+;225.0795:[C11H11O5+H]+H+;238.0512:[C15H11O3-H]+;239.0628:[C15H11O3]+;243.0673:[C14H13O4-2H]+;243.0893:[C15H14O3]+H+;245.1204:[C15H15O3+H]+H+;246.1242:[C15H15O3+2H]+H+;247.1012:[C14H15O4]+;255.1055:[C16H13O3+H]+H+;257.0817:[C15H14O4-H]+;259.0996:[C15H14O4]+H+;263.1314:[C15H16O4+2H]+H+;273.1154:[C16H16O4]+H+;274.073:[C15H15O5-H]+;274.1198:[C16H16O4+H]+H+;275.0946:[C15H15O5]+;277.1104:[C15H16O5]+H+;279.0909:[C14H17O6-2H]+;281.1418:[C15H18O5+2H]+H+;283.0844:[C17H15O4]+;283.1224:[C14H17O6+H]+H+;291.1258:[C16H17O5+H]+H+;292.1264:[C16H17O5+2H]+H+;293.1068:[C15H18O6-H]+;295.1188:[C15H18O6]+H+;305.1055:[C16H16O6]+H+;307.1581:[C17H20O5+2H]+H+;309.1361:[C16H19O6+H]+H+;317.1422:[C18H19O5+H]+H+;318.145:[C18H19O5+2H]+H+;319.1196:[C17H18O6]+H+;322.1386:[C17H20O6+H]+H+;335.1526:[C18H21O6+H]+H+;336.1559:[C18H21O6+2H]+H+ UHFFFAOYSA AFYIHXBYAWWQPN 507.82882926422513 87.0442_7.0;91.054_9.2;149.0584_7.8;221.0482_13.8;225.0795_7.5;238.0512_25.4;239.0628_7.1;243.0673_6.8;243.0893_6.3;245.1204_126.9;246.1242_17.4;247.1012_10.0;255.1055_14.0;257.0817_23.8;259.0996_7.6;263.1314_174.4;273.1154_50.7;274.073_25.4;274.1198_7.8;275.0946_39.6;277.1104_25.4;279.0909_10.6;281.1418_117.3;283.0844_7.0;283.1224_6.5;291.1258_65.0;292.1264_7.9;293.1068_34.9;295.1188_17.4;305.1055_15.7;307.1581_12.1;309.1361_66.6;317.1422_253.7;318.145_34.9;319.1196_15.5;322.1386_7.1;335.1526_999.0;336.1559_174.4 38 74 977 977_CNP0179691 0.7566963455618886 0.6877014669555324 InChI=1S/C19H20F2N2O3/c20-14-7-5-12(6-8-14)19(25)23-10-17-18(24)16(11-26-17)22-9-13-3-1-2-4-15(13)21/h1-8,16-18,22,24H,9-11H2,(H,23,25) 653.0;1651.0;1156.0;2144.0;789.0;1629.0;1056.0;696.0;1113.0;908.0;405.0;1784.0;1684.0;1784.0;1684.0;1584.0;2032.0;2020.0;1324.0;2648.0;2120.0;1908.0;1324.0;1224.0;1584.0;1784.0;1932.0;1708.0;1708.0;1584.0;1224.0;1324.0;2044.0;1908.0;1180.0;1324.0;1224.0;1584.0;1168.0;968.0;1168.0 2 87.0442:[C]1[C]O[C][C]1[O];88.0756:[C]([C])([C][O])[N][C];91.054:[c]1[c][c]c([C])[c][c]1;113.0748:[c]([c])c(c([c])[C][N])F;149.0584:[c]1[c][c]c([C][N][C][C])c([c]1)F;225.0795:[c]1[c]c([c][c]c1F)C([N][C][C]([C][O])O[C])=O;227.1099:[c]1[c][c]c([C][N][C][C]([C]([C][N])[O])[O])c([c]1)F;247.1012:[c]1[c]c([c][c]c1F)C([N][C][C]2[C][C]([C]O2)[N][C])=O;255.1055:[c]1[c]c([c][c]c1F)C([N][C][C]2[C]([C]([C]O2)[N])[O])=O;259.0996:[c]1[c][c]c([C][N][C]2[C]O[C]([C][N]C([c])=O)[C]2)c([c]1)F;263.1314:[c]1[c][c]c([C][N][C]2[C]O[C]([C][N]C([c])=O)[C]2)c([c]1)F;264.1341:[c]1[c][c]c([C][N][C]2[C]O[C]([C][N]C([c])=O)[C]2)c([c]1)F;273.1154:[c]1[c]c([c][c]c1F)C([N][C][C]2[C][C]([C]O2)[N][C][c][c])=O;274.1198:[c]1[c]c([c][c]c1F)C([N][C][C]2[C][C]([C]O2)[N][C][c][c])=O;277.1104:[c]1[c]c([c][c]c1F)C([N][C][C]([C]([C][N][C][c][c])[O])[O])=O;279.0909:[c]1[c]c([c][c]c1F)C([N][C][C]O[C][C][N][C][c][c]F)=O;281.1418:[c]1[c][c]c([C][N][C]2[C]O[C]([C][N]C([c])=O)[C]2[O])c([c]1)F;282.1473:[c]([c])c(c([c])[C][N][C]1[C]O[C]([C][N]C([c][c])=O)[C]1[O])F;283.1224:[c]1[c]c([c][c]c1F)C([N][C][C]O[C][C][N][C][c][c]F)=O;289.149:[c]([c])[c][C][N][C]1[C]O[C]([C][N]C(c2[c][c][c][c][c]2)=O)[C]1[O];291.1258:[c]1[c]c([c][c]c1F)C([N][C][C]2[C]([C]([C]O2)[N][C][c][c])[O])=O;292.1264:[c]1[c]c([c][c]c1F)C([N][C][C]2[C]([C]([C]O2)[N][C][c][c])[O])=O;293.1068:[c]1[c]c([c][c]c1F)C([N][C][C]2[C][C]([C]O2)[N][C][c][c]F)=O;295.1188:[c]1[c]c([c][c]c1F)C([N][C][C]2[C][C]([C]O2)[N][C][c][c]F)=O;297.0995:[c]1[c]c([c][c]c1F)C([N][C][C]([C]([C][N][C][c][c]F)[O])[O])=O;299.1525:[c][c][c][c][C][N][C]1[C]O[C]([C][N]C(c2[c][c][c][c][c]2)=O)[C]1[O];300.1571:[c][c][c][c][C][N][C]1[C]O[C]([C][N]C(c2[c][c][c][c][c]2)=O)[C]1[O];305.1055:[c]1[c]c([c][c]c1F)C([N][C][C]2[C][C]([C]O2)[N][C]c([c])[c]F)=O;306.1287:[c]([c])[c][C][N][C]1[C]O[C]([C][N]C(c2[c][c]c([c][c]2)F)=O)[C]1[O];307.1581:[c]([c])[c][C][N][C]1[C]O[C]([C][N]C(c2[c][c]c([c][c]2)F)=O)[C]1[O];309.1361:[c]1[c]c([c][c]c1F)C([N][C][C][C]([C]([C])[N][C]c([c])[c]F)[O])=O;310.144:[c]1[c][c]c([C][N][C]2[C]O[C]([C][N]C(c([c][c])[c][c])=O)[C]2[O])[c][c]1;313.1323:[c]1[c][c]c([C][N][C][C]O[C][C][N]C(c2[c][c][c][c][c]2)=O)c([c]1)F;317.1422:[c][c][c][c][C][N][C]1[C]O[C]([C][N]C(c2[c][c]c([c][c]2)F)=O)[C]1[O];318.145:[c][c][c][c][C][N][C]1[C]O[C]([C][N]C(c2[c][c]c([c][c]2)F)=O)[C]1[O];319.1196:[c]([c])c([c][C][N][C]1[C]O[C]([C][N]C(c2[c][c]c([c][c]2)F)=O)[C]1)F;322.1386:[c]1[c][c]c([C][N][C]2[C]O[C]([C][N]C(c3[c][c][c][c][c]3)=O)[C]2[O])[c][c]1;325.1694:[c]1[c][c]c([C][N][C]2[C]O[C]([C][N]C(c3[c][c][c][c][c]3)=O)[C]2[O])[c][c]1;327.1817:[c]1[c][c]c([C][N][C]2[C]O[C]([C][N]C(c3[c][c][c][c][c]3)=O)[C]2[O])[c][c]1;335.1526:[c]1[c][c]c([C][N][C][C]([C]([C][N][C]c2[c][c]c([c][c]2)F)[O])[O])c([c]1)F;336.1559:[c]([c])c(c([c])[C][N][C]([C])[C]([C][C][N]C(c1[c][c]c([c][c]1)F)=O)[O])F 362.14419894 CNP0005140 C19H20F2N2O3 87.0442:[C4H6O2]+H+;88.0756:[C4H8NO+H]+H+;91.054:[C7H6]+H+;113.0748:[C6H6FN+H]+H+;149.0584:[C9H7FN]+H+;225.0795:[C11H12FNO3]+;227.1099:[C11H14FN2O2+H]+H+;247.1012:[C13H14FN2O2-2H]+;255.1055:[C12H14FN2O3+H]+H+;259.0996:[C14H14FN2O2-2H]+;263.1314:[C14H14FN2O2+H]+H+;264.1341:[C14H14FN2O2+2H]+H+;273.1154:[C15H15FN2O2-H]+;274.1198:[C15H15FN2O2]+;277.1104:[C14H15FN2O3-H]+;279.0909:[C14H14F2N2O2-H]+;281.1418:[C14H16FN2O3+H]+H+;282.1473:[C14H16FN2O3+2H]+H+;283.1224:[C14H14F2N2O2+2H]+H+;289.149:[C16H18N2O3+2H]+H+;291.1258:[C15H17FN2O3-H]+;292.1264:[C15H17FN2O3]+;293.1068:[C15H14F2N2O2]+H+;295.1188:[C15H14F2N2O2+2H]+H+;297.0995:[C14H14F2N2O3]+H+;299.1525:[C17H19N2O3]+;300.1571:[C17H19N2O3]+H+;305.1055:[C16H15F2N2O2]+;306.1287:[C16H18FN2O3]+H+;307.1581:[C16H18FN2O3+H]+H+;309.1361:[C16H17F2N2O2+H]+H+;310.144:[C18H20N2O3-2H]+;313.1323:[C18H18FN2O2]+;317.1422:[C17H19FN2O3-H]+;318.145:[C17H19FN2O3]+;319.1196:[C17H16F2N2O2]+H+;322.1386:[C19H20N2O3-2H]+;325.1694:[C19H20N2O3]+H+;327.1817:[C19H20N2O3+2H]+H+;335.1526:[C18H18F2N2O2+2H]+H+;336.1559:[C18H19F2N2O2+2H]+H+ UHFFFAOYSA LWHRSXTTZJSQQJ 504.6823224924476 87.0442_7.0;88.0756_15.1;91.054_9.2;113.0748_6.5;149.0584_7.8;225.0795_7.5;227.1099_17.4;247.1012_10.0;255.1055_14.0;259.0996_7.6;263.1314_174.4;264.1341_13.5;273.1154_50.7;274.1198_7.8;277.1104_25.4;279.0909_10.6;281.1418_117.3;282.1473_17.4;283.1224_6.5;289.149_6.3;291.1258_65.0;292.1264_7.9;293.1068_34.9;295.1188_17.4;297.0995_15.1;299.1525_99.9;300.1571_15.7;305.1055_15.7;306.1287_7.5;307.1581_12.1;309.1361_66.6;310.144_6.5;313.1323_13.3;317.1422_253.7;318.145_34.9;319.1196_15.5;322.1386_7.1;325.1694_15.2;327.1817_7.6;335.1526_999.0;336.1559_174.4 41 74 977 977_CNP0005140 0.7209655502067854 0.6649538160196088 InChI=1S/C17H19FN4O4/c1-9-6-19-22(7-9)14-15(23)13(12-8-25-16(14)26-12)21-17(24)20-11-4-2-3-10(18)5-11/h2-7,12-16,23H,8H2,1H3,(H2,20,21,24) 1628.0;1101.0;2144.0;1121.0;1918.0;1056.0;1918.0;1529.0;1634.0;1529.0;1529.0;1920.0;853.0;2246.0;1629.0;2446.0;1784.0;1056.0;1144.0;1156.0;1044.0;1144.0;1482.0;2446.0;2246.0;405.0;696.0;796.0;1581.0;1941.0;1122.0;1584.0;1224.0;2446.0;2044.0;2144.0;1180.0;1416.0;1224.0;1144.0;2044.0 2 87.0442:[C]1[C]O[C]([C])O1;113.0748:c([C])([c])[c]n[C][C][O];149.0584:[c]1[c][c]c([c]c1F)N=[C][N][C];221.0482:[c]1[c][c]c([c]c1F)N=C([N][C][C]([C][n])[O])[O];225.0795:[c]([c])[c]N=C([N][C]1[C]2[C]O[C]([C][C]1[O])O2)[O];227.1099:[c]([C])[c]n[C]1[C]([C]([C]2[C]O[C]1O2)[N][C][O])[O];243.0673:[c]([c][c]N=C([N][C]1[C]2[C]O[C]([C][C]1[O])O2)[O])F;243.0893:[c]([c][c]N=C([N][C]1[C]2[C]O[C]([C][C]1[O])O2)[O])F;246.1242:[c]([c])c([c])N=C([N][C][C]([C]n1[c]c([C])[c]n1)[O])[O];255.1055:[c]1[c]nn([c]1)[C]2[C]([C]([C]3[C]O[C]2O3)[N]C(=[N])[O])[O];256.0619:[c]([c][c]N=C([N][C]1[C]2[C]O[C]([C]([C]1[O])[n])O2)[O])F;257.0817:c([c])([c][c]N=C([N][C]1[C]2[C]O[C]([C][C]1[O])O2)[O])F;259.0996:[c]([c][c]N=C([N][C]1[C]2[C]O[C]([C]([C]1[O])[n])O2)[O])F;264.1341:c1([C])[c]nn([c]1)[C]2[C][C]([C]3[C]O[C]2O3)[N]C(=N[c])[O];273.1154:[c]1[c][c]c([c]c1F)N=C([N][C][C][C]n2[c]c([C])[c]n2)[O];274.073:[c]1[c][c]c([c]c1F)N=C([N][C][C]([C]n2[c][c][c]n2)[O])[O];274.1198:[c]1[c][c]c([c]c1F)N=C([N][C][C][C]n2[c]c([C])[c]n2)[O];275.0946:[c]1[c][c]c([c]c1F)N=C([N][C][C]([C]n2[c][c][c]n2)[O])[O];277.1104:[c]1[c][c]c([c]c1F)N=C([N][C][C]([C]n2[c][c][c]n2)[O])[O];279.0909:[c]1[c][c]c([c]c1F)N=C([N][C]2[C]3[C]O[C]([C]([C]2)[n])O3)[O];281.1418:c([C])([c])[c]n[C]1[C]([C]([C]2[C]O[C]1O2)[N]C(=N[c][c])[O])[O];283.0844:c([c])([c]c([c])N=C([N][C]1[C]2[C]O[C]([C]([C]1[O])[n])O2)[O])F;283.1224:[c]1[c][c]c([c]c1F)N=C([N][C]2[C]3[C]O[C]([C][C]2[O])O3)[O];291.1258:[c]1[c][c]c([c]c1F)N=C([N][C][C]([C]n2[c]c([C])[c]n2)[O])[O];292.1264:[c]1[c][c]c([c]c1F)N=C([N][C][C]([C]n2[c]c([C])[c]n2)[O])[O];293.1068:[c]1[c][c]c([c]c1F)N=C([N][C]2[C]3[C]O[C]([C]([C]2)n[c])O3)[O];295.1188:[c]1[c][c]c([c]c1F)N=C([N][C]2[C]([C])O[C][C]([C]2[O])n[c])[O];297.0995:[c]1[c][c]c([c]c1F)N=C([N][C]2[C]3[C]O[C]([C]([C]2[O])[n])O3)[O];305.1055:c1([C])[c]nn([c]1)[C]2[C][C]([C]3[C]O[C]2O3)[N]C(=N[c][c][c]F)[O];306.1287:[c]([c])[c]N=C([N][C]1[C]2[C]O[C]([C]([C]1[O])n3[c]c([C])[c]n3)O2)[O];307.1581:[c]([c])c([c])N=C([N][C]1[C]2[C]O[C]([C]([C]1[O])n[c]c([C])[c])O2)[O];309.1361:c1([C])[c]nn([c]1)[C]2[C]([C]([C]([C])O[C]2)[N]C(=N[c][c][c]F)[O])[O];310.144:c1([C])[c]nn([c]1)[C]2[C]([C]([C]([C])O[C]2)[N]C(=N[c][c][c]F)[O])[O];313.1323:[c]1[c][c]c([c][c]1)N=C([N][C][C]2[C]O[C]([C]n3[c]c([C])[c]n3)O2)[O];317.1422:[c]1[c][c]c([c]c1F)N=C([N][C][C]([C])O[C][C]n2[c]c([C])[c]n2)[O];318.145:[c]([c])c([c])N=C([N][C]1[C]2[C]O[C]([C]([C]1[O])n3[c]c([C])[c]n3)O2)[O];319.1196:[c]1[c][c]c([c]c1F)N=C([N][C][C]2[C]O[C]([C]n3[c][c][c]n3)O2)[O];322.1386:c1([C])[c]nn([c]1)[C]2[C]([C]([C]([C])O[C]2)[N]C(=N[c][c]c([c])F)[O])[O];335.1526:[c]1[c][c]c([c]c1F)N=C([N][C]([C])[C]([C]([C][O])n2[c]c([C])[c]n2)[O])[O];336.1559:c1([C])[c]nn([c]1)[C]2[C]([C]([C]([C])O[C]2)[N]C(=Nc([c])[c]c([c])F)[O])[O];337.1541:[c]1[c][c]c([c]c1F)N=C([N][C]2[C]3[C]O[C]([C]([C]2[O])n[c][c][C])O3)[O] 362.139033308 CNP0390587 C17H19FN4O4 87.0442:[C4H5O2+H]+H+;113.0748:[C6H8NO+2H]+H+;149.0584:[C8H5FN2]+H+;221.0482:[C10H10FN3O2-2H]+;225.0795:[C10H12N2O4]+H+;227.1099:[C10H14N2O4]+H+;243.0673:[C10H11FN2O4]+H+;243.0893:[C10H11FN2O4]+H+;246.1242:[C12H14N4O2]+;255.1055:[C10H12N4O4+2H]+H+;256.0619:[C10H11FN3O4]+;257.0817:[C11H12FN2O4+H]+H+;259.0996:[C10H11FN3O4+2H]+H+;264.1341:[C12H13N4O3+2H]+H+;273.1154:[C14H13FN4O]+H+;274.073:[C13H12FN4O2-H]+;274.1198:[C14H13FN4O+H]+H+;275.0946:[C13H12FN4O2]+;277.1104:[C13H12FN4O2+H]+H+;279.0909:[C13H12FN3O3+H]+H+;281.1418:[C13H16N3O4+2H]+H+;283.0844:[C12H13FN3O4]+H+;283.1224:[C13H14FN2O4+H]+H+;291.1258:[C14H15FN4O2]+H+;292.1264:[C14H15FN4O2+H]+H+;293.1068:[C14H13FN3O3+2H]+H+;295.1188:[C14H15FN3O3+2H]+H+;297.0995:[C13H14FN3O4+H]+H+;305.1055:[C14H14FN4O3]+;306.1287:[C14H17N4O4]+H+;307.1581:[C15H18N3O4+2H]+H+;309.1361:[C14H16FN4O3+H]+H+;310.144:[C14H16FN4O3+2H]+H+;313.1323:[C16H17N4O3]+;317.1422:[C16H17FN4O2]+H+;318.145:[C15H18N4O4]+;319.1196:[C15H14FN4O3+H]+H+;322.1386:[C15H17FN4O3+H]+H+;335.1526:[C16H17FN4O3+2H]+H+;336.1559:[C16H18FN4O3+2H]+H+;337.1541:[C16H18FN3O4+H]+H+ UHFFFAOYSA NEVJTTQPUQNDBM 487.98854204086143 87.0442_7.0;113.0748_6.5;149.0584_7.8;221.0482_13.8;225.0795_7.5;227.1099_17.4;243.0673_6.8;243.0893_6.3;246.1242_17.4;255.1055_14.0;256.0619_12.8;257.0817_23.8;259.0996_7.6;264.1341_13.5;273.1154_50.7;274.073_25.4;274.1198_7.8;275.0946_39.6;277.1104_25.4;279.0909_10.6;281.1418_117.3;283.0844_7.0;283.1224_6.5;291.1258_65.0;292.1264_7.9;293.1068_34.9;295.1188_17.4;297.0995_15.1;305.1055_15.7;306.1287_7.5;307.1581_12.1;309.1361_66.6;310.144_6.5;313.1323_13.3;317.1422_253.7;318.145_34.9;319.1196_15.5;322.1386_7.1;335.1526_999.0;336.1559_174.4;337.1541_17.4 41 74 977 977_CNP0390587 0.7019659435772495 0.664215122903571 InChI=1S/C19H22O7/c1-4-23-17(20)6-5-9-24-14-7-8-16-15(12-14)18(13(2)26-16)19(21)25-11-10-22-3/h5-8,12H,4,9-11H2,1-3H3 612.0;1967.0;2067.0;908.0;1784.0;1684.0;820.0;720.0;1091.0;1191.0;1291.0;896.0;808.0;708.0;720.0;348.0;1555.0;1091.0;696.0;1091.0;696.0;612.0;1684.0;2548.0;448.0;1672.0;2448.0;460.0;1936.0;2679.0;1303.0;2046.0;448.0;2067.0 2 87.0442:[C]([C])OC([C])=O;149.0584:[c]1[c]c([c]c2c1oc([C])[c]2)[O];221.0482:[C]([C]O[C])OC(c1c([C])o[c]c1[c][c][O])=O;225.0795:[C]([C]O[C])OC(c1c([C])o[c]c1[c][c][O])=O;241.0383:[C](=[C][C]Oc1[c][c]c2c([c]1)c(c([C])o2)[C]=O)[C]=O;243.0673:[C](=[C][C]Oc1[c][c]c2c([c]1)c(c([C])o2)[C]=O)[C]=O;243.0893:[C]([C])O[C][C]=[C][C]Oc1[c][c]c2c([c]1)[c]c([C])o2;245.1204:[C]([C])O[C][C]=[C][C]Oc1[c][c]c2c([c]1)[c]c([C])o2;246.1242:[C]([C])O[C][C]=[C][C]Oc1[c][c]c2c([c]1)[c]c([C])o2;247.1012:[C](=[C][C]Oc1[c][c]c2c([c]1)[c]c([C])o2)C(=O)O[C];256.0619:[C]=[C][C]Oc1[c][c]c2c([c]1)c(c([C])o2)C(=O)O[C][C];257.0817:[C]=[C][C]Oc1[c][c]c2c([c]1)c(c([C])o2)C(=O)O[C][C];259.0488:[C](=[C][C]Oc1[c][c]c2c([c]1)c(c([C])o2)[C]=O)C(=O)[O];259.0996:[C]([C])OC([C]=[C][C]Oc1[c][c]c2c([c]1)[c]c([C])o2)=O;263.1314:[c]1[c]c([c]c2c1oc([C])c2[C]O[C][C]O[C])O[C][C];273.1154:[C]=[C][C]Oc1[c][c]c2c([c]1)c(c([C])o2)[C]O[C][C]O[C];274.073:[C]=[C][C]Oc1[c][c]c2c([c]1)c([c]o2)C(=O)O[C][C]O[C];274.1198:[C]=[C][C]Oc1[c][c]c2c([c]1)c(c([C])o2)[C]O[C][C]O[C];275.0946:[C]=[C][C]Oc1[c][c]c2c([c]1)c([c]o2)C(=O)O[C][C]O[C];277.1104:[c]1[c]c([c]c2c1oc([C])c2C(=O)O[C][C]O[C])O[C][C];279.0909:[C]([C])OC([C]=[C][C]O[c][c]c1[c]oc([C])c1C(=O)[O])=O;283.1224:[C]([C])OC([C]=[C][C]O[c][c][c][c]C(=O)O[C][C]O[C])=O;291.1258:[C]=[C][C]Oc1[c][c]c2c([c]1)c(c([C])o2)C(=O)O[C][C]O[C];293.1068:[C]([C])OC([C]=[C][C]O[c][c]c1[c]oc([C])c1C(=O)O[C])=O;295.1188:[C]([C])OC([C]=[C][C]Oc([c])[c][c][c]C(=O)O[C][C]O[C])=O;305.1055:[C]([C])OC([C]=[C][C]Oc1[c][c]c2c([c]1)c(c([C])o2)C(=O)[O])=O;309.1361:[C]([C])OC([C]=[C][C]Oc([c][c])[c][c][c]C(=O)O[C][C]O[C])=O;310.144:[C]([C])OC([C]=[C][C]O[c][c][c]c([c][C])C(=O)O[C][C]O[C])=O;317.1422:[C]([C])O[C][C]=[C][C]Oc1[c][c]c2c([c]1)c(c([C])o2)C(=O)O[C][C];318.145:[C]([C])OC([C]=[C][C]Oc1[c][c][c]c([c]1)c([c][C])C(=O)O[C][C])=O;319.1196:[C]([C])OC([C]=[C][C]Oc1[c][c]c2c([c]1)c(c([C])o2)C(=O)O[C])=O;322.1386:[C]([C])O[C][C]=[C][C]O[c][c]c1[c]oc([C])c1C(=O)O[C][C]O[C];335.1526:[C]([C])OC([C]=[C][C]Oc([c][c])[c][c]c([c][C])C(=O)O[C][C]O[C])=O;336.1559:[C]([C])OC([C]=[C][C]Oc([c][c])[c][c]c([c][C])C(=O)O[C][C]O[C])=O 362.136553044 CNP0282123 C19H22O7 87.0442:[C4H6O2]+H+;149.0584:[C9H6O2+2H]+H+;221.0482:[C11H11O5-2H]+;225.0795:[C11H11O5+H]+H+;241.0383:[C14H10O4-H]+;243.0673:[C14H10O4]+H+;243.0893:[C15H15O3]+;245.1204:[C15H15O3+H]+H+;246.1242:[C15H15O3+2H]+H+;247.1012:[C14H12O4+2H]+H+;256.0619:[C15H13O4-H]+;257.0817:[C15H13O4]+;259.0488:[C14H10O5]+H+;259.0996:[C15H15O4]+;263.1314:[C15H16O4+2H]+H+;273.1154:[C16H17O4]+;274.073:[C15H14O5]+;274.1198:[C16H17O4]+H+;275.0946:[C15H14O5]+H+;277.1104:[C15H16O5]+H+;279.0909:[C14H13O6+H]+H+;283.1224:[C14H17O6+H]+H+;291.1258:[C16H17O5+H]+H+;293.1068:[C15H15O6+H]+H+;295.1188:[C15H18O6]+H+;305.1055:[C16H15O6+H]+H+;309.1361:[C16H19O6+H]+H+;310.144:[C16H20O6+H]+H+;317.1422:[C18H18O5+2H]+H+;318.145:[C18H19O5+2H]+H+;319.1196:[C17H17O6+H]+H+;322.1386:[C17H20O6+H]+H+;335.1526:[C18H22O6]+H+;336.1559:[C18H22O6+H]+H+ UHFFFAOYSA DEIJPBJQINKRDE 487.44643856235416 87.0442_7.0;149.0584_7.8;221.0482_13.8;225.0795_7.5;241.0383_9.7;243.0673_6.8;243.0893_6.3;245.1204_126.9;246.1242_17.4;247.1012_10.0;256.0619_12.8;257.0817_23.8;259.0488_7.3;259.0996_7.6;263.1314_174.4;273.1154_50.7;274.073_25.4;274.1198_7.8;275.0946_39.6;277.1104_25.4;279.0909_10.6;283.1224_6.5;291.1258_65.0;293.1068_34.9;295.1188_17.4;305.1055_15.7;309.1361_66.6;310.144_6.5;317.1422_253.7;318.145_34.9;319.1196_15.5;322.1386_7.1;335.1526_999.0;336.1559_174.4 34 74 977 977_CNP0282123 0.7000463252405118 0.6626486402174541 InChI=1S/C20H18N4O3/c25-18(22-9-5-13-11-23-17-4-2-1-3-14(13)17)7-10-24-19(26)15-6-8-21-12-16(15)20(24)27/h1-4,6,8,11-12,23H,5,7,9-10H2,(H,22,25) 653.0;1015.0;753.0;853.0;1325.0;1773.0;958.0;1573.0;1784.0;1684.0;2550.0;1784.0;1877.0;1977.0;348.0;1685.0;1324.0;1224.0;1325.0;2020.0;2077.0;2448.0;1877.0;1584.0;1784.0;2184.0;1584.0;1684.0;1877.0;1977.0;2548.0;1013.0;1113.0;1584.0;1877.0 2 87.0442:[C]([C]C(=[N])[O])[N];88.0756:[C][C]C(=N[C])[O];91.054:[c]1[c][c]c([c])[c][c]1;113.0748:[C]([C])N=C([C][C][N])[O];149.0584:[C]([C])N1C(c([c])c([c])C1=O)=O;238.0512:[c]1[c]c2c([c]n1)C(N([C][C][C]=N[C][C][c])C2=O)=O;239.0628:[c]1[c]c2c([c]n1)C(N([C][C][C]=N[C][C][c])C2=O)=O;243.0673:[c][c]c1c([c])C(N([C][C]C(=N[C][C][c])[O])C1=O)=O;243.0893:[c]1[c]c2c([c]n1)C(N([C][C][C]=N[C][C][c])C2=O)=O;245.1204:[c]([c])c1c([c])c([C][C]N=C([C][C][N][C]=O)[O])[c]n1;246.1242:[c]([c])c1c([c])c([C][C]N=C([C][C][N][C]=O)[O])[c]n1;247.1012:[c]1[c]c2c([c]n1)C(N([C][C]C(=N[C][C])[O])C2=O)=O;255.1055:[c]1[c]c2c([c]n1)C(N([C][C][C]=N[C][C][c][c])C2=O)=O;257.0817:[c]1[c]c2c([c]n1)C(N([C][C]C(=N[C][C][c])[O])C2=O)=O;259.0996:[c]1[c]c2c([c]n1)C(N([C][C]C(=N[C][C][c])[O])C2=O)=O;273.1154:[c]1[c]c2c([c]n1)C(N([C][C]C(=N[C][C][c][c])[O])C2=O)=O;274.1198:[c]([c])c1c([c])c([C][C]N=C([C][C]N([C]=O)[C]=O)[O])[c]n1;279.0909:[c]1[c][c]c2c([C][C]N=C([C][C][N]C([c][c])=O)[O])[c]nc2[c]1;283.0844:[c]1[c]c2c([c]n1)C(N([C][C]C(=N[C][C][c][c][c])[O])C2=O)=O;283.1224:[c]1[c][c]c([c]n1)C([N][C][C]C(=N[C][C]c2[c]n[c][c]2)[O])=O;293.1068:[c]1[c]c2c([c]n1)C(N([C][C][C]=N[C][C]c3[c]n[c][c]3)C2=O)=O;295.1188:[c]1[c]c2c([c]n1)C(N([C][C][C]=N[C][C]c3[c]n[c][c]3)C2=O)=O;297.0995:[c]([c])c1c([C][C]N=C([C][C]N(C([c])=O)[C]=O)[O])[c]nc1[c][c];305.1055:[c]1[c]c2c([c]n1)C(N([C][C][C]=N[C][C]c3[c]n[c]c3[c])C2=O)=O;306.1287:[c]1[c][c]c2c([C][C]N=[C][C][C]N3C(c([c])[c]C3=O)=O)[c]nc2[c]1;309.1361:[c]([c])c1[c]c([C][C]N=C([C][C][N]C(c2[c]n[c][c][c]2)=O)[O])[c]n1;310.144:[c]([c])c1[c]c([C][C]N=C([C][C][N]C(c2[c]n[c][c][c]2)=O)[O])[c]n1;313.1323:[c]1[c]c2c([c]n1)C(N([C][C]C(=N[C][C][c][c]n[c][c])[O])C2=O)=O;317.1422:[c]1[c][c]c2c([C][C]N=[C][C][C][N]C(c3[c]n[c][c][c]3)=O)[c]nc2[c]1;318.145:[c]1[c][c]c2c([C][C]N=[C][C][C][N]C(c3[c]n[c][c][c]3)=O)[c]nc2[c]1;319.1196:[c]([c])c1[c]c([C][C]N=[C][C][C]N2C(c3[c][c]n[c]c3C2=O)=O)[c]n1;322.1386:[c]([c])c1c([c])c([C][C]N=C([C][C][N]C(c2[c]n[c][c][c]2)=O)[O])[c]n1;335.1526:[c]1[c][c]c2c([C][C]N=C([C][C][N]C(c3[c]n[c][c][c]3)=O)[O])[c]nc2[c]1;336.1559:[c]1[c][c]c2c([C][C]N=C([C][C][N]C(c3[c]n[c][c][c]3)=O)[O])[c]nc2[c]1;337.1541:[c]1[c][c]c2c([C][C]N=C([C][C]N3C(c([c])c([c])C3=O)=O)[O])[c]nc2[c]1 362.137890436 CNP0325400 C20H18N4O3 87.0442:[C3H5N2O+H]+H+;88.0756:[C4H7NO+2H]+H+;91.054:[C7H4+2H]+H+;113.0748:[C5H9N2O]+;149.0584:[C8H6NO2]+H+;238.0512:[C13H10N3O2-2H]+;239.0628:[C13H10N3O2-H]+;243.0673:[C13H12N2O3-H]+;243.0893:[C13H10N3O2+2H]+H+;245.1204:[C13H14N3O2]+H+;246.1242:[C13H14N3O2+H]+H+;247.1012:[C12H12N3O3]+H+;255.1055:[C14H11N3O2+H]+H+;257.0817:[C13H12N3O3-H]+;259.0996:[C13H12N3O3]+H+;273.1154:[C14H13N3O3+H]+H+;274.1198:[C14H14N3O3+H]+H+;279.0909:[C16H15N3O2-2H]+;283.0844:[C15H13N3O3]+;283.1224:[C15H14N4O2]+H+;293.1068:[C16H12N4O2]+H+;295.1188:[C16H12N4O2+2H]+H+;297.0995:[C16H15N3O3]+;305.1055:[C17H13N4O2]+;306.1287:[C18H14N3O2+H]+H+;309.1361:[C17H16N4O2]+H+;310.144:[C17H16N4O2+H]+H+;313.1323:[C16H15N4O3+H]+H+;317.1422:[C19H16N4O]+H+;318.145:[C19H16N4O+H]+H+;319.1196:[C18H14N4O2]+H+;322.1386:[C18H17N4O2]+H+;335.1526:[C19H18N4O2]+H+;336.1559:[C19H18N4O2+H]+H+;337.1541:[C19H17N3O3+H]+H+ UHFFFAOYSA YMVCZGFZWBPOMV 486.2968465399995 87.0442_7.0;88.0756_15.1;91.054_9.2;113.0748_6.5;149.0584_7.8;238.0512_25.4;239.0628_7.1;243.0673_6.8;243.0893_6.3;245.1204_126.9;246.1242_17.4;247.1012_10.0;255.1055_14.0;257.0817_23.8;259.0996_7.6;273.1154_50.7;274.1198_7.8;279.0909_10.6;283.0844_7.0;283.1224_6.5;293.1068_34.9;295.1188_17.4;297.0995_15.1;305.1055_15.7;306.1287_7.5;309.1361_66.6;310.144_6.5;313.1323_13.3;317.1422_253.7;318.145_34.9;319.1196_15.5;322.1386_7.1;335.1526_999.0;336.1559_174.4;337.1541_17.4 35 74 977 977_CNP0325400 0.7083616524061409 0.6621166977083887 InChI=1S/C20H18N4O3/c25-17(21-10-7-13-12-23-16-6-2-1-4-14(13)16)8-11-24-19(26)15-5-3-9-22-18(15)20(24)27/h1-6,9,12,23H,7-8,10-11H2,(H,21,25) 653.0;1015.0;753.0;853.0;1325.0;1773.0;958.0;1573.0;1784.0;1684.0;2550.0;1784.0;1877.0;1977.0;348.0;1685.0;2649.0;1324.0;1224.0;1325.0;2020.0;2448.0;1877.0;1584.0;1784.0;2184.0;1584.0;1685.0;1877.0;1977.0;2285.0;1013.0;1113.0;1584.0;1877.0 2 87.0442:[C]([C]C(=[N])[O])[N];88.0756:[C][C]C(=N[C])[O];91.054:[c]1[c][c]c([c])[c][c]1;113.0748:[C]([C])N=C([C][C][N])[O];149.0584:[c]([c])c1[c]C(N([C][C])C1=O)=O;238.0512:[c]1[c][c]nc2c1C(N([C][C][C]=N[C][C][c])C2=O)=O;239.0628:[c]1[c][c]nc2c1C(N([C][C][C]=N[C][C][c])C2=O)=O;243.0673:[c]([c][c])c1[c]C(N([C][C]C(=N[C][C][c])[O])C1=O)=O;243.0893:[c]1[c][c]nc2c1C(N([C][C][C]=N[C][C][c])C2=O)=O;245.1204:[c]([c])c1c([c])c([C][C]N=C([C][C][N][C]=O)[O])[c]n1;246.1242:[c]([c])c1c([c])c([C][C]N=C([C][C][N][C]=O)[O])[c]n1;247.1012:[c]1[c][c]nc2c1C(N([C][C]C(=N[C][C])[O])C2=O)=O;255.1055:[c]1[c][c]nc2c1C(N([C][C][C]=N[C][C][c][c])C2=O)=O;256.0619:[C]([C][c][c])N=C([C][C]N1C(c([c])c(C1=O)n[c])=O)[O];257.0817:[c]1[c][c]nc2c1C(N([C][C]C(=N[C][C][c])[O])C2=O)=O;259.0996:[c]1[c][c]nc2c1C(N([C][C]C(=N[C][C][c])[O])C2=O)=O;273.1154:[c]1[c][c]nc2c1C(N([C][C]C(=N[C][C][c][c])[O])C2=O)=O;274.1198:[c]([c])c1c([c])c([C][C]N=C([C][C]N([C]=O)[C]=O)[O])[c]n1;283.0844:[c]1[c][c]nc2c1C(N([C][C]C(=N[C][C][c][c][c])[O])C2=O)=O;283.1224:[c]1[c][c]nc([c]1)C([N][C][C]C(=N[C][C]c2[c]n[c][c]2)[O])=O;293.1068:[c]1[c][c]nc2c1C(N([C][C][C]=N[C][C]c3[c]n[c][c]3)C2=O)=O;295.1188:[c]1[c][c]nc2c1C(N([C][C][C]=N[C][C]c3[c]n[c][c]3)C2=O)=O;297.0995:[c]([c])c1c([C][C]N=C([C][C]N(C([c])=O)[C]=O)[O])[c]nc1[c][c];305.1055:[c]1[c][c]nc2c1C(N([C][C][C]=N[C][C]c3[c]n[c]c3[c])C2=O)=O;306.1287:[c]1[c][c]c2c([C][C]N=[C][C][C]N3C(c([c])[c]C3=O)=O)[c]nc2[c]1;309.1361:[c]1[c][c]nc([c]1)C([N][C][C]C(=N[C][C]c2[c]nc([c][c])[c]2)[O])=O;310.144:[c]1[c][c]nc([c]1)C([N][C][C]C(=N[C][C]c2[c]nc([c][c])[c]2)[O])=O;313.1323:[c]([c])c1c([C][C]N=C([C][C]N([C]=O)C([c][n])=O)[O])[c]nc1[c][c];317.1422:[c]1[c][c]c2c([C][C]N=[C][C][C][N]C(c3[c][c][c][c]n3)=O)[c]nc2[c]1;318.145:[c]1[c][c]c2c([C][C]N=[C][C][C][N]C(c3[c][c][c][c]n3)=O)[c]nc2[c]1;319.1196:[c]1[c][c]nc2c1C(N([C][C][C]=N[C][C]c3[c]nc([c][c])[c]3)C2=O)=O;322.1386:[c]1[c][c]nc([c]1)C([N][C][C]C(=N[C][C]c2[c]nc([c][c])c2[c])[O])=O;335.1526:[c]1[c][c]c2c([C][C]N=C([C][C][N]C(c3[c][c][c][c]n3)=O)[O])[c]nc2[c]1;336.1559:[c]1[c][c]c2c([C][C]N=C([C][C][N]C(c3[c][c][c][c]n3)=O)[O])[c]nc2[c]1;337.1541:[c]1[c][c]c2c([C][C]N=C([C][C]N3C(c([c][c])[c]C3=O)=O)[O])[c]nc2[c]1 362.137890436 CNP0354550 C20H18N4O3 87.0442:[C3H5N2O+H]+H+;88.0756:[C4H7NO+2H]+H+;91.054:[C7H4+2H]+H+;113.0748:[C5H9N2O]+;149.0584:[C8H6NO2]+H+;238.0512:[C13H10N3O2-2H]+;239.0628:[C13H10N3O2-H]+;243.0673:[C13H12N2O3-H]+;243.0893:[C13H10N3O2+2H]+H+;245.1204:[C13H14N3O2]+H+;246.1242:[C13H14N3O2+H]+H+;247.1012:[C12H12N3O3]+H+;255.1055:[C14H11N3O2+H]+H+;256.0619:[C13H12N3O3-2H]+;257.0817:[C13H12N3O3-H]+;259.0996:[C13H12N3O3]+H+;273.1154:[C14H13N3O3+H]+H+;274.1198:[C14H14N3O3+H]+H+;283.0844:[C15H13N3O3]+;283.1224:[C15H14N4O2]+H+;293.1068:[C16H12N4O2]+H+;295.1188:[C16H12N4O2+2H]+H+;297.0995:[C16H15N3O3]+;305.1055:[C17H13N4O2]+;306.1287:[C18H14N3O2+H]+H+;309.1361:[C17H16N4O2]+H+;310.144:[C17H16N4O2+H]+H+;313.1323:[C16H15N4O3+H]+H+;317.1422:[C19H16N4O]+H+;318.145:[C19H16N4O+H]+H+;319.1196:[C18H14N4O2]+H+;322.1386:[C18H17N4O2]+H+;335.1526:[C19H18N4O2]+H+;336.1559:[C19H18N4O2+H]+H+;337.1541:[C19H17N3O3+H]+H+ UHFFFAOYSA KABYPNGQSKUZAS 485.9064707827744 87.0442_7.0;88.0756_15.1;91.054_9.2;113.0748_6.5;149.0584_7.8;238.0512_25.4;239.0628_7.1;243.0673_6.8;243.0893_6.3;245.1204_126.9;246.1242_17.4;247.1012_10.0;255.1055_14.0;256.0619_12.8;257.0817_23.8;259.0996_7.6;273.1154_50.7;274.1198_7.8;283.0844_7.0;283.1224_6.5;293.1068_34.9;295.1188_17.4;297.0995_15.1;305.1055_15.7;306.1287_7.5;309.1361_66.6;310.144_6.5;313.1323_13.3;317.1422_253.7;318.145_34.9;319.1196_15.5;322.1386_7.1;335.1526_999.0;336.1559_174.4;337.1541_17.4 35 74 977 977_CNP0354550 0.7106668839114529 0.6590013274740438 InChI=1S/C17H19FN4O4/c1-9-19-5-6-22(9)14-15(23)13(12-8-25-16(14)26-12)21-17(24)20-11-4-2-3-10(18)7-11/h2-7,12-16,23H,8H2,1H3,(H2,20,21,24) 1628.0;1101.0;2144.0;1325.0;2122.0;1056.0;2122.0;1529.0;1729.0;1529.0;1529.0;1920.0;853.0;2450.0;1629.0;2650.0;1784.0;1056.0;1144.0;1156.0;1044.0;1144.0;1686.0;2650.0;2450.0;405.0;696.0;796.0;1785.0;2020.0;1326.0;1584.0;1224.0;2650.0;2044.0;2144.0;1180.0;1416.0;1224.0;1144.0;2044.0 2 87.0442:[C]1[C]O[C]([C])O1;113.0748:[c]([c])n([c][C])[C][C][O];149.0584:[c]1[c][c]c([c]c1F)N=[C][N][C];221.0482:[c]1[c][c]c([c]c1F)N=C([N][C][C]([C][n])[O])[O];225.0795:[c]([c])[c]N=C([N][C]1[C]2[C]O[C]([C][C]1[O])O2)[O];227.1099:[c]([c])[c]N=C([N][C]1[C]2[C]O[C]([C][C]1[O])O2)[O];243.0673:[c]([c][c]N=C([N][C]1[C]2[C]O[C]([C][C]1[O])O2)[O])F;243.0893:[c]([c][c]N=C([N][C]1[C]2[C]O[C]([C][C]1[O])O2)[O])F;246.1242:[c]([c])c([c])N=C([N][C][C]([C]n1[c][c]nc1[C])[O])[O];255.1055:[c]1[c]n[c]n1[C]2[C]([C]([C]3[C]O[C]2O3)[N]C(=[N])[O])[O];256.0619:[c]([c][c]N=C([N][C]1[C]2[C]O[C]([C]([C]1[O])[n])O2)[O])F;257.0817:c([c])([c][c]N=C([N][C]1[C]2[C]O[C]([C][C]1[O])O2)[O])F;259.0996:[c]([c][c]N=C([N][C]1[C]2[C]O[C]([C]([C]1[O])[n])O2)[O])F;264.1341:[c]1[c]nc([C])n1[C]2[C][C]([C]3[C]O[C]2O3)[N]C(=N[c])[O];273.1154:[c]1[c][c]c([c]c1F)N=C([N][C][C][C]n2[c][c]nc2[C])[O];274.073:[c]1[c][c]c([c]c1F)N=C([N][C][C]([C]n2[c][c]n[c]2)[O])[O];274.1198:[c]1[c][c]c([c]c1F)N=C([N][C][C][C]n2[c][c]nc2[C])[O];275.0946:[c]1[c][c]c([c]c1F)N=C([N][C][C]([C]n2[c][c]n[c]2)[O])[O];277.1104:[c]1[c][c]c([c]c1F)N=C([N][C][C]([C]n2[c][c]n[c]2)[O])[O];279.0909:[c]1[c][c]c([c]c1F)N=C([N][C]2[C]3[C]O[C]([C]([C]2)[n])O3)[O];281.1418:[c]([c])c([c])N=C([N][C]1[C]2[C]O[C]([C]([C]1[O])n[c][C])O2)[O];283.0844:c([c])([c]c([c])N=C([N][C]1[C]2[C]O[C]([C]([C]1[O])[n])O2)[O])F;283.1224:[c]1[c][c]c([c]c1F)N=C([N][C]2[C]3[C]O[C]([C][C]2[O])O3)[O];291.1258:[c]1[c][c]c([c]c1F)N=C([N][C][C]([C]n2[c][c]nc2[C])[O])[O];292.1264:[c]1[c][c]c([c]c1F)N=C([N][C][C]([C]n2[c][c]nc2[C])[O])[O];293.1068:[c]1[c][c]c([c]c1F)N=C([N][C]2[C]3[C]O[C]([C]([C]2)n[c])O3)[O];295.1188:[c]1[c]nc([C])n1[C][C]2O[C][C]([C][N]C(=N[c][c][c]F)[O])O2;297.0995:[c]1[c][c]c([c]c1F)N=C([N][C]2[C]3[C]O[C]([C]([C]2[O])[n])O3)[O];305.1055:[c]1[c]nc([C])n1[C]2[C][C]([C]3[C]O[C]2O3)[N]C(=N[c][c][c]F)[O];306.1287:[c]([c])[c]N=C([N][C]1[C]2[C]O[C]([C]([C]1[O])n3[c][c]nc3[C])O2)[O];307.1581:[c]([c])c([c])N=C([N][C]1[C]2[C]O[C]([C]([C]1[O])n([c][c])[c][C])O2)[O];309.1361:[c]1[c]nc([C])n1[C]2[C]([C]([C]([C])O[C]2)[N]C(=N[c][c][c]F)[O])[O];310.144:[c]1[c]nc([C])n1[C]2[C]([C]([C]([C])O[C]2)[N]C(=N[c][c][c]F)[O])[O];313.1323:[c]1[c][c]c([c][c]1)N=C([N][C][C]2[C]O[C]([C]n3[c][c]nc3[C])O2)[O];317.1422:[c]1[c][c]c([c]c1F)N=C([N][C][C]([C])O[C][C]n2[c][c]nc2[C])[O];318.145:[c]([c])c([c])N=C([N][C]1[C]2[C]O[C]([C]([C]1[O])n3[c][c]nc3[C])O2)[O];319.1196:[c]1[c][c]c([c]c1F)N=C([N][C][C]2[C]O[C]([C]n3[c][c]n[c]3)O2)[O];322.1386:[c]1[c]nc([C])n1[C]2[C]([C]([C]([C])O[C]2)[N]C(=N[c][c]c([c])F)[O])[O];335.1526:[c]1[c][c]c([c]c1F)N=C([N][C]([C])[C]([C]([C][O])n2[c][c]nc2[C])[O])[O];336.1559:[c]1[c]nc([C])n1[C]2[C]([C]([C]([C])O[C]2)[N]C(=Nc([c])[c]c([c])F)[O])[O];337.1541:[c]1[c][c]c([c]c1F)N=C([N][C]2[C]3[C]O[C]([C]([C]2[O])n([c])[c][C])O3)[O] 362.139033308 CNP0006221 C17H19FN4O4 87.0442:[C4H5O2+H]+H+;113.0748:[C6H8NO+2H]+H+;149.0584:[C8H5FN2]+H+;221.0482:[C10H10FN3O2-2H]+;225.0795:[C10H12N2O4]+H+;227.1099:[C10H12N2O4+2H]+H+;243.0673:[C10H11FN2O4]+H+;243.0893:[C10H11FN2O4]+H+;246.1242:[C12H14N4O2]+;255.1055:[C10H12N4O4+2H]+H+;256.0619:[C10H11FN3O4]+;257.0817:[C11H12FN2O4+H]+H+;259.0996:[C10H11FN3O4+2H]+H+;264.1341:[C12H13N4O3+2H]+H+;273.1154:[C14H13FN4O]+H+;274.073:[C13H12FN4O2-H]+;274.1198:[C14H13FN4O+H]+H+;275.0946:[C13H12FN4O2]+;277.1104:[C13H12FN4O2+H]+H+;279.0909:[C13H12FN3O3+H]+H+;281.1418:[C13H16N3O4+2H]+H+;283.0844:[C12H13FN3O4]+H+;283.1224:[C13H14FN2O4+H]+H+;291.1258:[C14H15FN4O2]+H+;292.1264:[C14H15FN4O2+H]+H+;293.1068:[C14H13FN3O3+2H]+H+;295.1188:[C13H14FN4O3+H]+H+;297.0995:[C13H14FN3O4+H]+H+;305.1055:[C14H14FN4O3]+;306.1287:[C14H17N4O4]+H+;307.1581:[C15H18N3O4+2H]+H+;309.1361:[C14H16FN4O3+H]+H+;310.144:[C14H16FN4O3+2H]+H+;313.1323:[C16H17N4O3]+;317.1422:[C16H17FN4O2]+H+;318.145:[C15H18N4O4]+;319.1196:[C15H14FN4O3+H]+H+;322.1386:[C15H17FN4O3+H]+H+;335.1526:[C16H17FN4O3+2H]+H+;336.1559:[C16H18FN4O3+2H]+H+;337.1541:[C16H18FN3O4+H]+H+ 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362.1365530439999 CNP0078967 C19H22O7 87.0442:[C4H6O2]+H+;149.0584:[C9H9O2]+;221.0482:[C15H11O2-2H]+;225.0795:[C11H13O5]+;238.0512:[C15H11O3-H]+;239.0628:[C15H11O3]+;241.0383:[C14H11O4-2H]+;243.0673:[C14H11O4]+;243.0893:[C11H14O6]+H+;247.1012:[C14H13O4+H]+H+;255.1055:[C16H14O3]+H+;256.0619:[C15H13O4-H]+;257.0817:[C15H14O4-H]+;259.0488:[C14H13O5-2H]+;259.0996:[C15H14O4]+H+;264.1341:[C11H18O7+H]+H+;273.1154:[C16H16O4]+H+;274.073:[C15H12O5+H]+H+;274.1198:[C16H16O4+H]+H+;275.0946:[C15H12O5+2H]+H+;277.1104:[C15H15O5+H]+H+;279.0909:[C14H17O6-2H]+;283.0844:[C17H15O4]+;283.1224:[C14H17O6+H]+H+;291.1258:[C16H17O5+H]+H+;292.1264:[C16H17O5+2H]+H+;293.1068:[C15H15O6+H]+H+;295.1188:[C15H17O6+H]+H+;297.0995:[C14H16O7]+H+;305.1055:[C16H17O6]+;309.1361:[C16H19O6+H]+H+;310.144:[C16H19O6+2H]+H+;313.1323:[C15H19O7+H]+H+;317.1422:[C18H19O5+H]+H+;318.145:[C18H19O5+2H]+H+;319.1196:[C17H18O6]+H+;322.1386:[C17H19O6+2H]+H+;335.1526:[C18H20O6+2H]+H+ UHFFFAOYSA NISIHBIHTDBRMT 475.4708818720964 87.0442_7.0;149.0584_7.8;221.0482_13.8;225.0795_7.5;238.0512_25.4;239.0628_7.1;241.0383_9.7;243.0673_6.8;243.0893_6.3;247.1012_10.0;255.1055_14.0;256.0619_12.8;257.0817_23.8;259.0488_7.3;259.0996_7.6;264.1341_13.5;273.1154_50.7;274.073_25.4;274.1198_7.8;275.0946_39.6;277.1104_25.4;279.0909_10.6;283.0844_7.0;283.1224_6.5;291.1258_65.0;292.1264_7.9;293.1068_34.9;295.1188_17.4;297.0995_15.1;305.1055_15.7;309.1361_66.6;310.144_6.5;313.1323_13.3;317.1422_253.7;318.145_34.9;319.1196_15.5;322.1386_7.1;335.1526_999.0 38 74 977 977_CNP0078967 0.7123223680311593 0.646039903231848 InChI=1S/C18H17F3N4O/c1-11(12-5-7-13(22)8-6-12)9-23-17(26)14-3-2-4-16-24-15(10-25(14)16)18(19,20)21/h2-8,10-11H,9,22H2,1H3,(H,23,26) 2067.0;896.0;2167.0;1672.0;2450.0;1772.0;1574.0;1032.0;932.0;1325.0;448.0;348.0;1772.0;1091.0;696.0;796.0;1672.0;2168.0;2068.0;1908.0;753.0;653.0;1967.0;896.0;1225.0;1224.0;1808.0;448.0;1967.0;2167.0;1324.0;1967.0;1808.0;2067.0;2167.0;2550.0;1808.0;1908.0;1967.0;2067.0 2 88.0756:[C]([C])[C][N][C]=O;91.054:[c][c]c([c][c])[C][C];113.0748:[C]([C])([C][N][C]=O)[c][c];149.0584:[c]1[c][c]c([n])nc1C([N][C])=O;221.0482:[c]1[c][c]c2nc([c]n2c1C([N][C])=O)[C](F)F;225.0795:[c]1[c][c]c2nc([c]n2c1C([N][C])=O)[C](F)F;227.1099:[c]([c][c])[c]C([N][C][C]([C])c1[c][c]c([c][c]1)[N])=O;241.0383:[c]1[c][c]c2nc([c]n2c1C([N][C])=O)C(F)(F)F;243.0673:[c]1[c][c]c2nc([c]n2c1C([N][C])=O)C(F)(F)F;247.1012:[C]([C])[C][N]C(c([c])n1[c]c(C(F)(F)F)n[c]1)=O;255.1055:[c]1[c][c]c2nc([c]n2c1[C][N][C][C][C])C(F)(F)F;256.0619:[c]1[c][c]c2nc([c]n2c1C([N][C][C])=O)C(F)(F)F;257.0817:[c]1[c][c]c2nc([c]n2c1C([N][C][C])=O)C(F)(F)F;259.0996:[C]([C])[C][N]C(c([c])n1[c]c(C(F)(F)F)nc1[c])=O;263.1314:[c]1[c][c]c([n])n([c])c1[C][N][C][C]([C])c2[c][c]c([c][c]2)[N];264.1341:[c]1[c][c]c([n])n([c])c1[C][N][C][C]([C])c2[c][c]c([c][c]2)[N];274.073:[c]1[c][c]c2nc([c]n2c1C([N][C][C]([C])[c][c])=O)[C](F)F;275.0946:[c]1[c][c]c2n[c][c]n2c1C([N][C][C]([C])c3[c][c][c][c][c]3)=O;277.1104:[c]1[c][c]c2n[c][c]n2c1C([N][C][C]([C])c3[c][c][c][c][c]3)=O;279.0909:[c]1[c][c]c2nc([c]n2c1[C][N][C][C]([C])[c][c])C(F)(F)F;281.1418:[c]1[c][c]c2n[c][c]n2c1C([N][C][C]c3[c][c]c([c][c]3)[N])=O;282.1473:[c]1[c][c]c([n])n([c])c1C([N][C][C]([C])c2[c][c]c([c][c]2)[N])=O;283.0844:[c]1[c][c]c2nc([c]n2c1C([N][C][C]([C])[c])=O)C(F)(F)F;291.1258:[c]1[c][c]c2nc([c]n2c1C([N][C][C]([C])c([c])[c])=O)[C](F)F;292.1264:[c]1[c][c]c2n[c][c]n2c1C([N][C][C]([C])c3[c][c]c([c][c]3)[N])=O;293.1068:[c]1[c][c]c2nc([c]n2c1[C][N][C][C]([C])c([c])[c])C(F)(F)F;295.1188:[c]1[c][c]c2nc([c]n2c1[C][N][C][C]([C])c([c])[c])C(F)(F)F;297.0995:[c]1[c][c]c2nc([c]n2c1C([N][C][C]([C])[c][c])=O)C(F)(F)F;305.1055:[c]1[c][c]c2nc([c]n2c1[C][N][C][C]([C])c([c])[c][c])C(F)(F)F;306.1287:[c]1[c]c([c][c]c1[N])[C]([C])[C][N]C([c]n2[c]c([C](F)F)n[c]2)=O;309.1361:[c]1[c]c([c][c]c1[N])[C]([C])[C][N][C][c]n2[c]c(C(F)(F)F)n[c]2;310.144:[c]1[c]c([c][c]c1[N])[C]([C])[C][N][C][c]n2[c]c(C(F)(F)F)n[c]2;313.1323:[c]1[c]c([c][c]c1[N])[C]([C])[C][N]C([c]n[c]c(C(F)(F)F)[n])=O;317.1422:[c]1[c][c]c2nc([c]n2c1C([N][C][C]([C])c([c][c])[c][c])=O)[C](F)F;318.145:[c]1[c][c]c2nc([c]n2c1C([N][C][C]([C])c([c][c])[c][c])=O)[C](F)F;319.1196:[c]1[c][c]c2nc([c]n2c1[C][N][C][C]([C])c([c][c])[c][c])C(F)(F)F;322.1386:[c]1[c]c([c][c]c1[N])[C]([C])[C][N][C]c([c])n2[c]c(C(F)(F)F)n[c]2;335.1526:[c]1[c]c([c][c]c1[N])[C]([C])[C][N][C]c([c])n2[c]c(C(F)(F)F)nc2[c];336.1559:[c]1[c]c([c][c]c1[N])[C]([C])[C][N][C]c([c])n2[c]c(C(F)(F)F)nc2[c];337.1541:[c]([c][c])c(C([N][C][C]([C])c([c])[c][c]c([c])[N])=O)n[c][c]C(F)(F)F 362.135445824 CNP0117734 C18H17F3N4O 88.0756:[C4H7NO+2H]+H+;91.054:[C7H8-H]+;113.0748:[C6H8NO+2H]+H+;149.0584:[C7H6N3O]+H+;221.0482:[C10H7F2N3O-2H]+;225.0795:[C10H7F2N3O+H]+H+;227.1099:[C14H16N2O-H]+;241.0383:[C10H7F3N3O-H]+;243.0673:[C10H7F3N3O]+H+;247.1012:[C10H9F3N3O+2H]+H+;255.1055:[C12H11F3N3]+H+;256.0619:[C11H8F3N3O]+H+;257.0817:[C11H8F3N3O+H]+H+;259.0996:[C11H10F3N3O+H]+H+;263.1314:[C16H17N4-2H]+;264.1341:[C16H17N4-H]+;274.073:[C14H12F2N3O-2H]+;275.0946:[C17H14N3O-H]+;277.1104:[C17H14N3O]+H+;279.0909:[C14H12F3N3]+;281.1418:[C16H14N4O+2H]+H+;282.1473:[C16H17N4O]+H+;283.0844:[C13H11F3N3O]+H+;291.1258:[C15H13F2N3O+H]+H+;292.1264:[C17H17N4O-H]+;293.1068:[C15H13F3N3]+H+;295.1188:[C15H13F3N3+2H]+H+;297.0995:[C14H12F3N3O+H]+H+;305.1055:[C16H14F3N3]+;306.1287:[C15H14F2N4O+H]+H+;309.1361:[C15H14F3N4+H]+H+;310.144:[C15H14F3N4+2H]+H+;313.1323:[C14H14F3N4O+H]+H+;317.1422:[C17H15F2N3O+H]+H+;318.145:[C17H15F2N3O+2H]+H+;319.1196:[C17H15F3N3]+H+;322.1386:[C16H15F3N4+H]+H+;335.1526:[C17H16F3N4+H]+H+;336.1559:[C17H16F3N4+2H]+H+;337.1541:[C17H17F3N3O]+H+ UHFFFAOYSA HDFZPEZUEKKYQH 474.1082205760768 88.0756_15.1;91.054_9.2;113.0748_6.5;149.0584_7.8;221.0482_13.8;225.0795_7.5;227.1099_17.4;241.0383_9.7;243.0673_6.8;247.1012_10.0;255.1055_14.0;256.0619_12.8;257.0817_23.8;259.0996_7.6;263.1314_174.4;264.1341_13.5;274.073_25.4;275.0946_39.6;277.1104_25.4;279.0909_10.6;281.1418_117.3;282.1473_17.4;283.0844_7.0;291.1258_65.0;292.1264_7.9;293.1068_34.9;295.1188_17.4;297.0995_15.1;305.1055_15.7;306.1287_7.5;309.1361_66.6;310.144_6.5;313.1323_13.3;317.1422_253.7;318.145_34.9;319.1196_15.5;322.1386_7.1;335.1526_999.0;336.1559_174.4;337.1541_17.4 40 74 977 977_CNP0117734 0.6967790424721072 0.6458101658646758 InChI=1S/C20H18N4O3/c1-24-9-8-12-10-13(6-7-17(12)24)21-18(25)11-16-20(27)22-15-5-3-2-4-14(15)19(26)23-16/h2-10,16H,11H2,1H3,(H,21,25)(H,22,27)(H,23,26) 1061.0;1423.0;2167.0;2242.0;1730.0;961.0;1786.0;970.0;1070.0;1684.0;1584.0;1324.0;610.0;710.0;2242.0;2185.0;1421.0;1324.0;1224.0;1324.0;961.0;1061.0;1977.0;1224.0;2077.0;1879.0;1979.0;1584.0;1784.0;1629.0;958.0;1058.0;2067.0;2167.0;2241.0;1521.0;1704.0;653.0;2067.0 2 87.0442:[C]([C][C]=O)[C][O];91.054:[c]1[c][c][c]c([c])[c]1;149.0584:[c]1[c][c]c(c([c]1)N=[C][O])[C][O];221.0482:[c]1[c]c([c]c2[c][c]n([C])c12)[N]C([C][C]([C])[N])=O;225.0795:[c]1[c]c([c]c2[c][c]n([C])c12)[N]C([C][C][C]=[N])=O;227.1099:[c]1[c]c([c]c2[c][c]n([C])c12)[N]C([C][C][C]=[N])=O;238.0512:[c]1[c][c]c2c([c]1)N=C([C]([C]C([N][c][c])=O)N=[C]2)[O];239.0628:[c]1[c][c]c2c([c]1)N=C([C]([C]C([N][c][c])=O)N=[C]2)[O];243.0673:[c]1[c][c]c2c([c]1)N=C([C]([C]C([N][c])=O)N=C2[O])[O];243.0893:[c]1[c]c([c]c2[c][c]n([C])c12)[N]C([C][C]C(=[N])[O])=O;245.1204:[c]1[c]c([c]c2[c][c]n([C])c12)[N]C([C][C]C(=[N])[O])=O;246.1242:[c]1[c]c([c][c][N]C([C][C](C(=[N])[O])[N])=O)c([c])n1[C];247.1012:[c]1[c]c([c][c][N]C([C][C]([C][O])N=[C][O])=O)[c]n1[C];255.1055:[c]1[c]c([c]c2[c][c]n([C])c12)[N]C([C][C]([C][O])N=[C])=O;256.0619:[c]1[c][c]c2c([c]1)N=C([C]([C]C([N][c][c])=O)N=C2[O])[O];257.0817:[c]1[c][c]c2c([c]1)N=C([C]([C]C([N][c][c])=O)N=C2[O])[O];259.0996:[c]1[c][c]c2c([c]1)N=C([C]([C]C([N][c][c])=O)N=C2[O])[O];273.1154:[c]1[c]c([c]c2[c][c]n([C])c12)[N]C([C][C]([C][O])N=[C][O])=O;274.1198:[c]1[c]c([c]c2[c][c]n([C])c12)[N]C([C][C]([C][O])N=[C][O])=O;279.0909:[c]1[c]c([c]c2[c][c]n([C])c12)[N]C([C][C]C(=N[c][c][c])[O])=O;283.0844:[c]1[c][c]c2c([c]1)N=C([C]([C]C([N]c([c][c])[c])=O)N=C2[O])[O];283.1224:[c]1[c]c([c]c2[c][c]n([C])c12)[N]C([C][C]C(=N[c][c][c])[O])=O;291.1258:[c]1[c][c][c]c([c]1)N=C([C][C]C([N]c2[c][c][c]c([c][c])[c]2)=O)[O];292.1264:[c]1[c][c][c]c([c]1)N=C([C][C]C([N]c2[c][c][c]c([c][c])[c]2)=O)[O];293.1068:[c]1[c]c([c]c2[c][c]n([C])c12)[N]C([C][C]3C(=N[c][c][C]=N3)[O])=O;295.1188:[c]1[c]c([c]c2[c][c]n([C])c12)[N]C([C][C]3C(=N[c][c][C]=N3)[O])=O;297.0995:[c]1[c]c([c]c2[c][c]nc12)[N]C([C][C]3C(=N[c][c]C(=N3)[O])[O])=O;305.1055:[c]1[c][c][c]c([c]1)N=C([C][C]C([N]c2[c][c]c3c([c][c]n3)[c]2)=O)[O];306.1287:[c]1[c][c][c]c([c]1)N=C([C][C]C([N]c2[c][c]c3c([c][c]n3)[c]2)=O)[O];309.1361:[c]1[c]c([c]c2[c][c]n([C])c12)[N][C][C][C]3C(=N[c]c([c])C(=N3)[O])[O];310.144:[c]1[c]c([c]c2[c][c]n([C])c12)[N][C][C][C]3C(=N[c]c([c])C(=N3)[O])[O];313.1323:[c]1[c]c([c]c2[c][c]n([C])c12)[N]C([C][C](C(=[N])[O])N=C([c][c])[O])=O;317.1422:[c]1[c][c][c]c([c]1)N=[C][C]([C]C([N]c2[c][c]c3c([c][c]n3[C])[c]2)=O)[N];318.145:[c]1[c][c][c]c([c]1)N=C([C]([C][C][N]c2[c][c]c3c([c][c]n3[C])[c]2)[N])[O];319.1196:[c]1[c][c][c]c([c]1)N=C([C][C]C([N]c2[c][c]c3c([c][c]n3[C])[c]2)=O)[O];322.1386:[c]([c])c1[c]C(=N[C]([C][C][N]c2[c][c]c3c([c][c]n3[C])[c]2)C(=N1)[O])[O];335.1526:[c]1[c][c][c]c([c]1)N=C([C]([C]C([N]c2[c][c]c3c([c][c]n3[C])[c]2)=O)[N])[O];336.1559:[c]([c])c1c([c])C(=N[C]([C][C][N]c2[c][c]c3c([c][c]n3[C])[c]2)C(=N1)[O])[O];337.1541:[c]([c])[c]c([c])C(=N[C]([C]C([N]c1[c][c]c2c([c][c]n2[C])[c]1)=O)[C][O])[O] 362.137890436 CNP0265921 C20H18N4O3 87.0442:[C4H4O2+2H]+H+;91.054:[C7H4+2H]+H+;149.0584:[C8H6NO2]+H+;221.0482:[C13H9N3O-2H]+;225.0795:[C13H11N3O]+;227.1099:[C13H11N3O+H]+H+;238.0512:[C13H9N3O2-H]+;239.0628:[C13H9N3O2]+;243.0673:[C12H10N3O3-H]+;243.0893:[C13H13N3O2]+;245.1204:[C13H13N3O2+H]+H+;246.1242:[C12H12N4O2+H]+H+;247.1012:[C12H12N3O3]+H+;255.1055:[C14H11N3O2+H]+H+;256.0619:[C13H11N3O3-H]+;257.0817:[C13H11N3O3]+;259.0996:[C13H11N3O3+H]+H+;273.1154:[C14H14N3O3]+H+;274.1198:[C14H14N3O3+H]+H+;279.0909:[C16H14N3O2-H]+;283.0844:[C15H13N3O3]+;283.1224:[C16H14N3O2+2H]+H+;291.1258:[C18H14N2O2]+H+;292.1264:[C18H14N2O2+H]+H+;293.1068:[C16H12N4O2]+H+;295.1188:[C16H12N4O2+2H]+H+;297.0995:[C15H11N4O3+H]+H+;305.1055:[C18H14N3O2]+H+;306.1287:[C18H14N3O2+H]+H+;309.1361:[C17H15N4O2+H]+H+;310.144:[C17H15N4O2+2H]+H+;313.1323:[C16H15N4O3+H]+H+;317.1422:[C19H14N4O+2H]+H+;318.145:[C19H17N4O]+H+;319.1196:[C19H17N3O2]+;322.1386:[C18H16N4O2+H]+H+;335.1526:[C19H17N4O2+H]+H+;336.1559:[C19H17N4O2+2H]+H+;337.1541:[C19H17N3O3+H]+H+ UHFFFAOYSA SNZOUFRLOZSIAT 473.9396235996285 87.0442_7.0;91.054_9.2;149.0584_7.8;221.0482_13.8;225.0795_7.5;227.1099_17.4;238.0512_25.4;239.0628_7.1;243.0673_6.8;243.0893_6.3;245.1204_126.9;246.1242_17.4;247.1012_10.0;255.1055_14.0;256.0619_12.8;257.0817_23.8;259.0996_7.6;273.1154_50.7;274.1198_7.8;279.0909_10.6;283.0844_7.0;283.1224_6.5;291.1258_65.0;292.1264_7.9;293.1068_34.9;295.1188_17.4;297.0995_15.1;305.1055_15.7;306.1287_7.5;309.1361_66.6;310.144_6.5;313.1323_13.3;317.1422_253.7;318.145_34.9;319.1196_15.5;322.1386_7.1;335.1526_999.0;336.1559_174.4;337.1541_17.4 39 74 977 977_CNP0265921 0.6927309228711882 0.643849992606293 InChI=1S/C19H22O7/c1-23-16-8-13-14(9-19(22)10-24-18(26-16)17(13)19)25-15(21)7-4-11-2-5-12(20)6-3-11/h2-7,13-14,16-18,20,22H,8-10H2,1H3 1324.0;1404.0;2144.0;1172.0;460.0;2132.0;708.0;1172.0;348.0;1392.0;2132.0;1504.0;1768.0;1268.0;1684.0;1404.0;1504.0;1404.0;1404.0;2144.0;1168.0;1324.0;1651.0;1404.0;1504.0;1324.0;1224.0;708.0;2144.0;1324.0;1180.0;1280.0;708.0;1324.0 2 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362.136553044 CNP0225174 C19H22O7 87.0442:[C4H6O2]+H+;91.054:[C7H4+2H]+H+;149.0584:[C9H7O2+H]+H+;221.0482:[C11H11O5-2H]+;225.0795:[C11H13O5]+;239.0628:[C11H13O6-2H]+;243.0893:[C11H15O6]+;247.1012:[C14H14O4]+H+;257.0817:[C15H15O4-2H]+;259.0996:[C15H16O4-H]+;263.1314:[C15H17O4+H]+H+;273.1154:[C16H14O4+2H]+H+;274.073:[C15H15O5-H]+;274.1198:[C16H18O4]+;275.0946:[C15H16O5-H]+;277.1104:[C15H16O5]+H+;279.0909:[C14H14O6]+H+;281.1418:[C15H18O5+2H]+H+;283.0844:[C17H16O4-H]+;283.1224:[C14H17O6+H]+H+;289.149:[C17H18O4+2H]+H+;291.1258:[C16H18O5]+H+;292.1264:[C16H18O5+H]+H+;293.1068:[C15H18O6-H]+;295.1188:[C15H18O6]+H+;305.1055:[C16H16O6]+H+;307.1581:[C17H20O5+2H]+H+;309.1361:[C16H19O6+H]+H+;317.1422:[C18H19O5+H]+H+;318.145:[C18H19O5+2H]+H+;319.1196:[C17H18O6]+H+;322.1386:[C17H20O6+H]+H+;335.1526:[C18H21O6+H]+H+;336.1559:[C18H21O6+2H]+H+ UHFFFAOYSA IAAABTPANVNWIO 472.5011145371022 87.0442_7.0;91.054_9.2;149.0584_7.8;221.0482_13.8;225.0795_7.5;239.0628_7.1;243.0893_6.3;247.1012_10.0;257.0817_23.8;259.0996_7.6;263.1314_174.4;273.1154_50.7;274.073_25.4;274.1198_7.8;275.0946_39.6;277.1104_25.4;279.0909_10.6;281.1418_117.3;283.0844_7.0;283.1224_6.5;289.149_6.3;291.1258_65.0;292.1264_7.9;293.1068_34.9;295.1188_17.4;305.1055_15.7;307.1581_12.1;309.1361_66.6;317.1422_253.7;318.145_34.9;319.1196_15.5;322.1386_7.1;335.1526_999.0;336.1559_174.4 34 74 977 977_CNP0225174 0.7137753667552577 0.6419896721456754 InChI=1S/C17H19FN4O4/c1-9-19-6-7-22(9)14-15(23)13(12-8-25-16(14)26-12)21-17(24)20-11-4-2-10(18)3-5-11/h2-7,12-16,23H,8H2,1H3,(H2,20,21,24) 1628.0;1101.0;2144.0;1325.0;2122.0;1056.0;2122.0;1529.0;1630.0;1920.0;1920.0;1920.0;853.0;1629.0;1784.0;1056.0;1144.0;1156.0;1044.0;1144.0;1686.0;2649.0;2450.0;405.0;696.0;796.0;1785.0;2122.0;1326.0;1586.0;1224.0;2650.0;2120.0;1180.0;1416.0;1224.0;1144.0;2044.0 2 87.0442:[C]1[C]O[C]([C])O1;113.0748:[c]([c])n([c][C])[C][C][O];149.0584:[c]1[c]c([c][c]c1[N][C]=N[C])F;221.0482:[c]1[c]c([c][c]c1[N]C(=N[C][C]([C][n])[O])[O])F;225.0795:c([c])([c])[N]C(=N[C]1[C]2[C]O[C]([C][C]1[O])O2)[O];227.1099:[c]([C])n([c])[C]1[C]([C]([C]2[C]O[C]1O2)N=[C][O])[O];243.0673:[c]([c][c]F)[c][N]C(=N[C]([C]1[C]O[C]O1)[C][O])[O];243.0893:[c]([c][c]F)[c][N]C(=N[C]([C]1[C]O[C]O1)[C][O])[O];246.1242:[c]([c])c([c])[N]C(=N[C][C]([C]n1[c][c]nc1[C])[O])[O];255.1055:[c]1[c]n[c]n1[C]2[C]([C]([C]3[C]O[C]2O3)N=C([N])[O])[O];257.0817:[c]([c][c]F)[c][N]C(=N[C]1[C]2[C]O[C]([C][C]1[O])O2)[O];264.1341:[c]1[c]nc([C])n1[C]2[C][C]([C]3[C]O[C]2O3)N=C([N][c])[O];273.1154:[c]1[c]c([c][c]c1[N]C(=N[C][C][C]n2[c][c]nc2[C])[O])F;274.073:[c]1[c]c([c][c]c1[N]C(=N[C][C]([C]n2[c][c]n[c]2)[O])[O])F;274.1198:[c]1[c]c([c][c]c1[N]C(=N[C][C][C]n2[c][c]nc2[C])[O])F;275.0946:[c]1[c]c([c][c]c1[N]C(=N[C][C]([C]n2[c][c]n[c]2)[O])[O])F;277.1104:[c]1[c]c([c][c]c1[N]C(=N[C][C]([C]n2[c][c]n[c]2)[O])[O])F;279.0909:[c]1[c]c([c][c]c1[N]C(=N[C]2[C]3[C]O[C]([C]([C]2)[n])O3)[O])F;281.1418:[c]([C])n([c])[C]1[C]([C]([C]2[C]O[C]1O2)N=C([N]c([c])[c])[O])[O];283.0844:[c]([c][c]F)c([c])[N]C(=N[C]1[C]2[C]O[C]([C]([C]1[O])[n])O2)[O];283.1224:[c]1[c]c([c][c]c1[N]C(=N[C]2[C]3[C]O[C]([C][C]2[O])O3)[O])F;291.1258:[c]1[c]c([c][c]c1[N]C(=N[C][C]([C]n2[c][c]nc2[C])[O])[O])F;292.1264:[c]1[c]c([c][c]c1[N]C(=N[C][C]([C]n2[c][c]nc2[C])[O])[O])F;293.1068:[c]1[c]c([c][c]c1[N]C(=N[C]2[C]3[C]O[C]([C]([C]2)n[c])O3)[O])F;295.1188:[c]1[c]c([c][c]c1[N]C(=N[C][C]2[C]O[C]([C]n[c][C])O2)[O])F;297.0995:[c]1[c]c([c][c]c1[N]C(=N[C]2[C]3[C]O[C]([C]([C]2[O])[n])O3)[O])F;305.1055:[c]1[c]c([c][c]c1[N]C(=N[C]2[C]3[C]O[C]([C]([C]2)n[c][C])O3)[O])F;306.1287:[c]1[c]nc([C])n1[C]2[C]([C]([C]3[C]O[C]2O3)N=C([N]c([c])[c])[O])[O];307.1581:[c]([c])c([c])[N]C(=N[C]1[C]2[C]O[C]([C]([C]1[O])n([c][c])[c][C])O2)[O];309.1361:[c]([c][c]F)[c][N]C(=N[C][C]1[C]O[C]([C]n2[c][c]nc2[C])O1)[O];313.1323:[c]1[c][c][c][c]c1[N]C(=N[C][C]2[C]O[C]([C]n3[c][c]nc3[C])O2)[O];317.1422:[c]1[c]c([c][c]c1[N]C(=N[C][C]([C])O[C][C]n2[c][c]nc2[C])[O])F;318.145:[c]([c])c([c])[N]C(=N[C]1[C]2[C]O[C]([C]([C]1[O])n3[c][c]nc3[C])O2)[O];319.1196:[c]1[c]c([c][c]c1[N]C(=N[C][C]2[C]O[C]([C]n3[c][c]n[c]3)O2)[O])F;322.1386:[c]([c][c]F)[c][N]C(=N[C]1[C]([C])O[C][C]([C]1[O])n2[c][c]nc2[C])[O];335.1526:[c]1[c]c([c][c]c1[N]C(=N[C]([C])[C]([C]([C][O])n2[c][c]nc2[C])[O])[O])F;336.1559:[c]([c][c]F)c([c])[N]C(=N[C]1[C]([C])O[C][C]([C]1[O])n2[c][c]nc2[C])[O];337.1541:[c]1[c]c([c][c]c1[N]C(=N[C]2[C]3[C]O[C]([C]([C]2[O])n([c])[c][C])O3)[O])F 362.139033308 CNP0398098 C17H19FN4O4 87.0442:[C4H5O2+H]+H+;113.0748:[C6H8NO+2H]+H+;149.0584:[C8H5FN2]+H+;221.0482:[C10H10FN3O2-2H]+;225.0795:[C10H12N2O4]+H+;227.1099:[C10H13N2O4+H]+H+;243.0673:[C10H11FN2O4]+H+;243.0893:[C10H11FN2O4]+H+;246.1242:[C12H14N4O2]+;255.1055:[C10H12N4O4+2H]+H+;257.0817:[C11H12FN2O4+H]+H+;264.1341:[C12H13N4O3+2H]+H+;273.1154:[C14H13FN4O]+H+;274.073:[C13H12FN4O2-H]+;274.1198:[C14H13FN4O+H]+H+;275.0946:[C13H12FN4O2]+;277.1104:[C13H12FN4O2+H]+H+;279.0909:[C13H12FN3O3+H]+H+;281.1418:[C13H16N3O4+2H]+H+;283.0844:[C12H13FN3O4]+H+;283.1224:[C13H14FN2O4+H]+H+;291.1258:[C14H15FN4O2]+H+;292.1264:[C14H15FN4O2+H]+H+;293.1068:[C14H13FN3O3+2H]+H+;295.1188:[C14H15FN3O3+2H]+H+;297.0995:[C13H14FN3O4+H]+H+;305.1055:[C15H15FN3O3]+H+;306.1287:[C14H17N4O4]+H+;307.1581:[C15H18N3O4+2H]+H+;309.1361:[C14H15FN4O3+2H]+H+;313.1323:[C16H17N4O3]+;317.1422:[C16H17FN4O2]+H+;318.145:[C15H18N4O4]+;319.1196:[C15H14FN4O3+H]+H+;322.1386:[C15H17FN4O3+H]+H+;335.1526:[C16H17FN4O3+2H]+H+;336.1559:[C16H18FN4O3+2H]+H+;337.1541:[C16H18FN3O4+H]+H+ UHFFFAOYSA NYJDXSPWRKEDML 471.1358842798495 87.0442_7.0;113.0748_6.5;149.0584_7.8;221.0482_13.8;225.0795_7.5;227.1099_17.4;243.0673_6.8;243.0893_6.3;246.1242_17.4;255.1055_14.0;257.0817_23.8;264.1341_13.5;273.1154_50.7;274.073_25.4;274.1198_7.8;275.0946_39.6;277.1104_25.4;279.0909_10.6;281.1418_117.3;283.0844_7.0;283.1224_6.5;291.1258_65.0;292.1264_7.9;293.1068_34.9;295.1188_17.4;297.0995_15.1;305.1055_15.7;306.1287_7.5;307.1581_12.1;309.1361_66.6;313.1323_13.3;317.1422_253.7;318.145_34.9;319.1196_15.5;322.1386_7.1;335.1526_999.0;336.1559_174.4;337.1541_17.4 38 74 977 977_CNP0398098 0.6895454449310083 0.6387077045409457 InChI=1S/C19H20F2N2O3/c20-14-5-1-12(2-6-14)9-22-16-11-26-17(18(16)24)10-23-19(25)13-3-7-15(21)8-4-13/h1-8,16-18,22,24H,9-11H2,(H,23,25) 653.0;1651.0;1156.0;2144.0;789.0;1629.0;1056.0;696.0;1113.0;908.0;405.0;1784.0;1684.0;1784.0;1684.0;1584.0;2032.0;1324.0;2648.0;1908.0;1324.0;1224.0;1708.0;1708.0;2020.0;1224.0;1324.0;2120.0;1908.0;1180.0;1324.0;1224.0;1584.0;1168.0;968.0;1168.0 2 87.0442:[C]1[C]O[C][C]1[O];88.0756:[C]([C])([C][O])[N][C];91.054:[c]1[c]c([c][c][c]1)[C];113.0748:[c]([c][c][C][N])c([c])F;149.0584:[c]1[c]c([c][c]c1F)[C][N][C][C];225.0795:[c]1[c]c([c][c]c1F)C([N][C][C]([C][O])O[C])=O;227.1099:[c]1[c]c([c][c]c1F)[C][N][C][C]([C]([C][N])[O])[O];247.1012:[c]1[c]c([c][c]c1F)C([N][C][C]2[C][C]([C]O2)[N][C])=O;255.1055:[c]1[c]c([c][c]c1F)C([N][C][C]2[C]([C]([C]O2)[N])[O])=O;259.0996:[c]1[c]c([c][c]c1F)C([N][C][C]2[C][C]([C]O2)[N][C][c])=O;263.1314:[c]1[c]c([c][c]c1F)C([N][C][C]2[C][C]([C]O2)[N][C][c])=O;264.1341:[c]1[c]c([c][c]c1F)C([N][C][C]2[C][C]([C]O2)[N][C][c])=O;273.1154:[c]1[c]c([c][c]c1F)C([N][C][C]2[C][C]([C]O2)[N][C][c][c])=O;274.1198:[c]1[c]c([c][c]c1F)C([N][C][C]2[C][C]([C]O2)[N][C][c][c])=O;277.1104:[c]1[c]c([c][c]c1F)C([N][C][C]([C]([C][N][C][c][c])[O])[O])=O;281.1418:[c]1[c]c([c][c]c1F)C([N][C][C]2[C]([C]([C]O2)[N][C][c])[O])=O;282.1473:[c]([c][c]C([N][C][C]1[C]([C]([C]O1)[N][C]c([c])[c])[O])=O)[c]F;289.149:[c]1[c]c([c][c][c]1)C([N][C][C]2[C]([C]([C]O2)[N][C]c([c])[c])[O])=O;291.1258:[c]1[c]c([c][c]c1F)C([N][C][C]2[C]([C]([C]O2)[N][C][c][c])[O])=O;292.1264:[c]1[c]c([c][c]c1F)C([N][C][C]2[C]([C]([C]O2)[N][C][c][c])[O])=O;299.1525:[c][c]c([c])[C][N][C]1[C]O[C]([C][N]C(c2[c][c][c][c][c]2)=O)[C]1[O];300.1571:[c][c]c([c])[C][N][C]1[C]O[C]([C][N]C(c2[c][c][c][c][c]2)=O)[C]1[O];305.1055:[c]([c][c][C][N][C][C]O[C][C][N]C(c1[c][c]c([c][c]1)F)=O)[c]F;306.1287:[c]1[c]c([c][c]c1F)C([N][C][C]2[C]([C]([C]O2)[N][C]c([c])[c])[O])=O;307.1581:[c]1[c]c([c][c]c1F)C([N][C][C]2[C]([C]([C]O2)[N][C]c([c])[c])[O])=O;309.1361:[c]([c][c][C][N][C][C]O[C][C][N]C(c1[c][c]c([c][c]1)F)=O)[c]F;310.144:[c][c]c([c][c])[C][N][C]1[C]O[C]([C][N]C(c2[c][c][c][c][c]2)=O)[C]1[O];313.1323:[c]1[c]c([c][c][c]1)[C][N][C][C]O[C][C][N]C(c2[c][c]c([c][c]2)F)=O;317.1422:[c][c]c([c])[C][N][C]1[C]O[C]([C][N]C(c2[c][c]c([c][c]2)F)=O)[C]1[O];318.145:[c][c]c([c])[C][N][C]1[C]O[C]([C][N]C(c2[c][c]c([c][c]2)F)=O)[C]1[O];319.1196:[c]([c][c][C][N][C]1[C]O[C]([C][N]C(c2[c][c]c([c][c]2)F)=O)[C]1)[c]F;322.1386:[c]1[c]c([c][c][c]1)[C][N][C]2[C]O[C]([C][N]C(c3[c][c][c][c][c]3)=O)[C]2[O];325.1694:[c]1[c]c([c][c][c]1)[C][N][C]2[C]O[C]([C][N]C(c3[c][c][c][c][c]3)=O)[C]2[O];327.1817:[c]1[c]c([c][c][c]1)[C][N][C]2[C]O[C]([C][N]C(c3[c][c][c][c][c]3)=O)[C]2[O];335.1526:[c]1[c]c([c][c]c1F)[C][N][C][C]([C]([C][N][C]c2[c][c]c([c][c]2)F)[O])[O];336.1559:[c]([c][c][C][N][C]([C])[C]([C][C][N]C(c1[c][c]c([c][c]1)F)=O)[O])c([c])F 362.14419894 CNP0394141 C19H20F2N2O3 87.0442:[C4H6O2]+H+;88.0756:[C4H8NO+H]+H+;91.054:[C7H6]+H+;113.0748:[C6H6FN+H]+H+;149.0584:[C9H7FN]+H+;225.0795:[C11H12FNO3]+;227.1099:[C11H14FN2O2+H]+H+;247.1012:[C13H14FN2O2-2H]+;255.1055:[C12H14FN2O3+H]+H+;259.0996:[C14H14FN2O2-2H]+;263.1314:[C14H14FN2O2+H]+H+;264.1341:[C14H14FN2O2+2H]+H+;273.1154:[C15H15FN2O2-H]+;274.1198:[C15H15FN2O2]+;277.1104:[C14H15FN2O3-H]+;281.1418:[C14H16FN2O3+H]+H+;282.1473:[C14H16FN2O3+2H]+H+;289.149:[C16H18N2O3+2H]+H+;291.1258:[C15H17FN2O3-H]+;292.1264:[C15H17FN2O3]+;299.1525:[C17H19N2O3]+;300.1571:[C17H19N2O3]+H+;305.1055:[C16H16F2N2O2-H]+;306.1287:[C16H18FN2O3]+H+;307.1581:[C16H18FN2O3+H]+H+;309.1361:[C16H16F2N2O2+2H]+H+;310.144:[C18H20N2O3-2H]+;313.1323:[C18H18FN2O2]+;317.1422:[C17H19FN2O3-H]+;318.145:[C17H19FN2O3]+;319.1196:[C17H16F2N2O2]+H+;322.1386:[C19H20N2O3-2H]+;325.1694:[C19H20N2O3]+H+;327.1817:[C19H20N2O3+2H]+H+;335.1526:[C18H18F2N2O2+2H]+H+;336.1559:[C18H19F2N2O2+2H]+H+ UHFFFAOYSA QUMKSSIGNRNDCJ 468.72735221660895 87.0442_7.0;88.0756_15.1;91.054_9.2;113.0748_6.5;149.0584_7.8;225.0795_7.5;227.1099_17.4;247.1012_10.0;255.1055_14.0;259.0996_7.6;263.1314_174.4;264.1341_13.5;273.1154_50.7;274.1198_7.8;277.1104_25.4;281.1418_117.3;282.1473_17.4;289.149_6.3;291.1258_65.0;292.1264_7.9;299.1525_99.9;300.1571_15.7;305.1055_15.7;306.1287_7.5;307.1581_12.1;309.1361_66.6;310.144_6.5;313.1323_13.3;317.1422_253.7;318.145_34.9;319.1196_15.5;322.1386_7.1;325.1694_15.2;327.1817_7.6;335.1526_999.0;336.1559_174.4 36 74 977 977_CNP0394141 0.6930920239730326 0.6275306599857381 InChI=1S/C18H17F3N4O/c19-18(20,21)13-5-3-12(4-6-13)8-22-9-14-10-26-11-16-24-15-2-1-7-23-17(15)25(14)16/h1-7,14,22H,8-11H2 2044.0;1058.0;2144.0;1325.0;653.0;1531.0;765.0;1137.0;2122.0;2650.0;2022.0;1244.0;1946.0;2198.0;2186.0;1056.0;1056.0;1326.0;2550.0;1256.0;2285.0;1156.0;1224.0;2297.0;2297.0;1709.0;448.0;1920.0;2045.0;1380.0;1920.0;1809.0;2045.0;2145.0;1192.0;1709.0;1809.0;696.0;2044.0 2 88.0756:[C]([C][N])[C]O[C];91.054:[c]1[c]c([c][c][c]1)[C];113.0748:[C]1([C][N])[C]O[C][c]n1;149.0584:[c]1[c][c]nc2c1nc([C][O])n2;227.1099:[c]1[c]c([c][c]c1[C](F)F)[C][N][C][C][C]O[C];239.0628:[c]1[c]c([c][c]c1C(F)(F)F)[C][N][C][C]n[c][n];243.0673:[c]([c][c][C][N][C][C]1[C]O[C][c]n1)[c]C(F)(F)F;243.0893:[c]1[c]c([c][c]c1C(F)(F)F)[C][N][C][C]n[c][n];247.1012:[c]1[c][c]nc2c1n[c]n2[C][C][N][C]c3[c][c][c][c][c]3;255.1055:[c]1[c]c([c][c]c1C(F)(F)F)[C][N][C][C]([C])n[c][C];257.0817:[c]1[c]c([c][c]c1C(F)(F)F)[C][N][C][C]([C][O])n[c];259.0996:[c]1[c]c([c][c]c1C(F)(F)F)[C][N][C][C]([C]O[C])[n];263.1314:[c]1[c][c]nc2c1nc([C])n2[C][C][N][C]c3[c][c][c][c][c]3;264.1341:[c]1[c][c]nc2c1nc([C])n2[C][C][N][C]c3[c][c][c][c][c]3;273.1154:[c]1[c]c([c][c]c1C(F)(F)F)[C][N][C][C]2[C]O[C][c]n2;274.1198:[c]([c][c][C][N][C][C]1[C]O[C]c([n])n1)c([c])C(F)(F)F;277.1104:[c]1[c][c]nc2c1nc([C][O])n2[C][C][N][C]c3[c][c][c][c][c]3;279.0909:[c][c][c]n[c]n[C][C][N][C]c1[c][c]c([c][c]1)C(F)(F)F;281.1418:[c]1[c][c]nc2c1nc([C][O])n2[C][C][N][C]c3[c][c][c][c][c]3;282.1473:[c]1[c][c]nc2c1nc3[C]O[C][C]([C][N][C]c([c][c])[c][c])n32;283.0844:[c]1[c]c([c][c]c1C(F)(F)F)[C][N][C][C]([C][O])n[c]n[c];283.1224:[c]1[c]c([c][c]c1C(F)(F)F)[C][N][C][C]([C])n[c]n[c][c];291.1258:[c]1[c]c([c][c]c1[C](F)F)[C][N][C][C]2[C]O[C]c3n[c][c]n23;292.1264:[c]1[c][c]nc2c1nc3[C]O[C][C]([C][N][C]c4[c][c][c][c][c]4)n32;293.1068:[c]1[c][c]nc2c1n[c]n2[C][C][N][C][c][c][c][c]C(F)(F)F;295.1188:[c]1[c]c([c][c]c1C(F)(F)F)[C][N][C][C]([C])n2c([C])n[c][c]2;297.0995:[c]1[c][c]nc2c1n[c]n2[C][C][N][C]c3[c][c]c([c][c]3)[C](F)F;305.1055:[c]1[c]c([c][c]c1C(F)(F)F)[C][N][C][C]n2[c]nc([c])c2n[c];306.1287:[c]1[c]c([c][c]c1[C](F)F)[C][N][C][C]2[C]O[C]c3n[c]c([n])n23;309.1361:[c]1[c]c([c][c]c1C(F)(F)F)[C][N][C][C]([C])n2c([C])n[c]c2[n];310.144:[c]1[c]c([c][c]c1C(F)(F)F)[C][N][C][C]([C])n2c([C])n[c]c2[n];313.1323:[c]1[c][c]nc2c1nc([C])n2[C][C][N][C]c3[c][c]c([c][c]3)[C](F)F;317.1422:[c]([c])c1[c]n2[C]([C][N][C]c3[c][c]c([c][c]3)[C](F)F)[C]O[C]c2n1;318.145:[c]([c])c1[c]n2[C]([C][N][C]c3[c][c]c([c][c]3)[C](F)F)[C]O[C]c2n1;319.1196:[c]1[c][c]nc2c1n[c]n2[C][C][N][C]c3[c][c]c([c][c]3)C(F)(F)F;322.1386:[c]1[c]c([c][c]c1C(F)(F)F)[C][N][C][C]([C])n2c([C])n[c]c2n[c];335.1526:[c]1[c]c([c][c]c1C(F)(F)F)[C][N][C][C]([C])n2c([C])nc([c])c2n[c];336.1559:[c]1[c]c([c][c]c1C(F)(F)F)[C][N][C][C]([C])n2c([C])nc([c])c2n[c];337.1541:[c]([c])c1[c]n2[C]([C][N][C]c3[c][c]c([c][c]3)C(F)(F)F)[C]O[C]c2n1 362.135445824 CNP0014279 C18H17F3N4O 88.0756:[C4H8NO+H]+H+;91.054:[C7H6]+H+;113.0748:[C5H8N2O]+H+;149.0584:[C7H5N3O+H]+H+;227.1099:[C12H14F2NO]+H+;239.0628:[C11H10F3N3-2H]+;243.0673:[C11H12F3N2O-2H]+;243.0893:[C11H10F3N3+H]+H+;247.1012:[C15H13N4-2H]+;255.1055:[C13H14F3N2]+;257.0817:[C12H12F3N2O]+;259.0996:[C12H14F3N2O]+;263.1314:[C16H15N4]+;264.1341:[C16H15N4]+H+;273.1154:[C13H14F3N2O+H]+H+;274.1198:[C12H13F3N3O+H]+H+;277.1104:[C16H15N4O-2H]+;279.0909:[C14H13F3N3-H]+;281.1418:[C16H15N4O+H]+H+;282.1473:[C16H17N4O]+H+;283.0844:[C13H13F3N3O-H]+;283.1224:[C14H14F3N3+H]+H+;291.1258:[C15H14F2N3O]+H+;292.1264:[C17H17N4O-H]+;293.1068:[C14H11F3N4]+H+;295.1188:[C15H14F3N3+H]+H+;297.0995:[C16H13F2N4-2H]+;305.1055:[C15H12F3N4]+;306.1287:[C15H14F2N4O+H]+H+;309.1361:[C15H14F3N4+H]+H+;310.144:[C15H14F3N4+2H]+H+;313.1323:[C17H15F2N4]+;317.1422:[C17H16F2N3O]+H+;318.145:[C17H16F2N3O+H]+H+;319.1196:[C16H13F3N4]+H+;322.1386:[C16H15F3N4+H]+H+;335.1526:[C17H16F3N4+H]+H+;336.1559:[C17H16F3N4+2H]+H+;337.1541:[C17H16F3N3O+H]+H+ UHFFFAOYSA DBWFKLZERHBDOU 460.52487326931816 88.0756_15.1;91.054_9.2;113.0748_6.5;149.0584_7.8;227.1099_17.4;239.0628_7.1;243.0673_6.8;243.0893_6.3;247.1012_10.0;255.1055_14.0;257.0817_23.8;259.0996_7.6;263.1314_174.4;264.1341_13.5;273.1154_50.7;274.1198_7.8;277.1104_25.4;279.0909_10.6;281.1418_117.3;282.1473_17.4;283.0844_7.0;283.1224_6.5;291.1258_65.0;292.1264_7.9;293.1068_34.9;295.1188_17.4;297.0995_15.1;305.1055_15.7;306.1287_7.5;309.1361_66.6;310.144_6.5;313.1323_13.3;317.1422_253.7;318.145_34.9;319.1196_15.5;322.1386_7.1;335.1526_999.0;336.1559_174.4;337.1541_17.4 39 74 977 977_CNP0014279 0.6837061205589158 0.6245586074445524 InChI=1S/C20H18N4O3/c25-14-10-17(20-22-19(23-27-20)16-6-3-4-8-21-16)24(11-14)12-15-9-13-5-1-2-7-18(13)26-15/h1-9,14,17,25H,10-12H2 2203.0;853.0;2546.0;1325.0;1455.0;1761.0;1977.0;908.0;1916.0;1201.0;1101.0;1772.0;1201.0;2122.0;348.0;1672.0;1044.0;1772.0;1320.0;1220.0;1201.0;1326.0;2781.0;1585.0;2681.0;2781.0;448.0;2121.0;2203.0;2581.0;1584.0;1784.0;1225.0;653.0;1685.0;2681.0;2120.0;2545.0;1816.0;1916.0;2146.0;653.0;2120.0 2 88.0756:[C]1([C][C][N][C]1)[O];91.054:[c]1[c][c]c([c])[c][c]1;113.0748:[C]1([C][C]([c][n])[N][C]1)[O];149.0584:c([c])(-c1nc([C][C])on1)n[c];225.0795:[c]1[c][c]c(-c2nc([C]3[C][C][C]N3[C])on2)n[c]1;227.1099:[c]1[c][c]c2[c]c([C]N3[C][C][C][C]3[c][n])oc2[c]1;238.0512:[c]1[c][c]c2[c]c([C][N][C]([C])c3n[c]no3)oc2[c]1;239.0628:[c]1[c][c]c2[c]c([C][N][C]([C])c3n[c]no3)oc2[c]1;243.0673:c1([c])[c]c([C]N2[C][C]([C][C]2c3n[c]no3)[O])o[c]1;243.0893:[c]1[c][c]c2[c]c([C][N][C]([C])c3n[c]no3)oc2[c]1;245.1204:[c]1[c][c]c2[c]c([C]N([C])[C]([C])c([n])o[n])oc2[c]1;246.1242:[c]1[c][c]c(-c2nc([C]3[C][C]([C]N3[C])[O])on2)n[c]1;247.1012:c1([c])[c]c([C]N2[C][C]([C][C]2c3n[c]no3)[O])o[c]1;255.1055:[c]1[c][c]c2[c]c([C]N([C])[C]([C])c3n[c]no3)oc2[c]1;256.0619:[c]([c])c1[c][c]c([C]N2[C][C]([C][C]2c3n[c]no3)[O])o1;257.0817:[c]1[c][c]c2[c]c([C]N3[C][C]([C][C]3c([n])o)[O])oc2[c]1;259.0996:[c]1[c][c]c2[c]c([C]N3[C][C]([C][C]3c([n])o)[O])oc2[c]1;273.1154:[c]1[c][c]c2[c]c([C][N][C]([C][C][O])c3n[c]no3)oc2[c]1;274.1198:[c]1[c][c]c2[c]c([C]N3[C][C]([C][C]3c([n])o[n])[O])oc2[c]1;277.1104:[c]1[c][c]c2[c]c([C]N3[C][C]([C][C]3[c]n[c]-[c][c])[O])oc2[c]1;279.0909:[c]1[c][c]c2[c]c([C]N3[C][C][C][C]3c4nc(-[c])no4)oc2[c]1;281.1418:[c]1[c][c]c2[c]c([C]N3[C][C]([C][C]3[c]n[c]-[c][c])[O])oc2[c]1;282.1473:[c]1[c][c]c2[c]c([C]N3[C][C]([C][C]3[c]n[c]-[c][c])[O])oc2[c]1;283.0844:[c]1[c][c]c2[c]c([C]N3[C][C]([C][C]3c4n[c]no4)[O])oc2[c]1;283.1224:[c]1[c][c]c2[c]c([C]N([C])[C]([C])c3nc(-[c][n])no3)oc2[c]1;291.1258:[c]1[c][c]c2[c]c([C][N][C][c]nc(-c3[c][c][c][c]n3)[n])oc2[c]1;292.1264:[c]1[c][c]c2[c]c([C]N3[C][C]([C][C]3[c]n[c]-[c][c][c])[O])oc2[c]1;293.1068:[c]1[c][c]c(-c2nc([C]3[C][C][C]N3[C]c4[c][c][c]o4)on2)n[c]1;295.1188:[c]1[c][c]c(-c2nc([C]3[C][C][C]N3[C]c4[c][c][c]o4)on2)n[c]1;297.0995:[c]1[c][c]c2[c]c([C]N3[C][C]([C][C]3c4nc(-[c])no4)[O])oc2[c]1;305.1055:[c]1[c][c]c2[c]c([C][N][C]c3nc(-c4[c][c][c][c]n4)no3)oc2[c]1;306.1287:[c]1[c][c]c2[c]c([C]N3[C][C][C][C]3c4nc(-[c][c][c])no4)oc2[c]1;307.1581:[c]1[c][c]c2[c]c([C]N3[C][C]([C][C]3[c]n[c]-[c][c][c][c])[O])oc2[c]1;309.1361:[c]1[c][c]c(-c2nc([C]([C])N([C])[C]c3[c][c]c([c][c])o3)on2)n[c]1;310.144:[c]1[c][c]c2[c]c([C]N3[C][C]([C][C]3c(n[c]-[c][c][c])o)[O])oc2[c]1;313.1323:[c]1[c][c]c2[c]c([C]N3[C][C][C][C]3[c]n[c]-c4[c][c][c][c]n4)oc2[c]1;317.1422:[c]1[c][c]c2[c]c([C]N3[C][C][C][C]3[c]n[c]-c4[c][c][c][c]n4)oc2[c]1;318.145:[c]1[c][c]c2[c]c([C]N([C])[C]([C])[c]nc(-c3[c][c][c][c]n3)[n])oc2[c]1;319.1196:[c]1[c][c]c2[c]c([C][N][C]([C])c3nc(-c4[c][c][c][c]n4)no3)oc2[c]1;322.1386:[c]1[c][c]c(-c2nc([C]([C])N([C])[C]c3[c]c([c])c([c][c])o3)on2)n[c]1;335.1526:[c]1[c][c]c2[c]c([C][N][C]([C][C][O])[c]nc(-c3[c][c][c][c]n3)[n])oc2[c]1;336.1559:[c]1[c][c]c2[c]c([C]N3[C][C]([C][C]3c(n[c]-[c][c][c][c][c])o)[O])oc2[c]1;337.1541:[c]1[c][c]c2[c]c([C]N3[C][C]([C][C]3c4nc(-[c][c][c][c])no4)[O])oc2[c]1 362.137890436 CNP0262143 C20H18N4O3 88.0756:[C4H7NO+2H]+H+;91.054:[C7H5+H]+H+;113.0748:[C5H7N2O+H]+H+;149.0584:[C7H5N3O+H]+H+;225.0795:[C12H11N4O-2H]+;227.1099:[C14H12N2O+2H]+H+;238.0512:[C13H10N3O2-2H]+;239.0628:[C13H10N3O2-H]+;243.0673:[C12H11N3O3-2H]+;243.0893:[C13H10N3O2+2H]+H+;245.1204:[C13H12N3O2+2H]+H+;246.1242:[C12H13N4O2]+H+;247.1012:[C12H11N3O3+H]+H+;255.1055:[C14H12N3O2]+H+;256.0619:[C13H12N3O3-2H]+;257.0817:[C14H14N2O3-H]+;259.0996:[C14H14N2O3]+H+;273.1154:[C14H12N3O3+2H]+H+;274.1198:[C14H14N3O3+H]+H+;277.1104:[C17H15N2O2-2H]+;279.0909:[C16H12N3O2]+H+;281.1418:[C17H15N2O2+H]+H+;282.1473:[C17H15N2O2+2H]+H+;283.0844:[C15H14N3O3-H]+;283.1224:[C15H12N4O2+2H]+H+;291.1258:[C17H12N4O+2H]+H+;292.1264:[C18H16N2O2]+;293.1068:[C16H12N4O2]+H+;295.1188:[C16H12N4O2+2H]+H+;297.0995:[C16H14N3O3]+H+;305.1055:[C17H12N4O2]+H+;306.1287:[C18H14N3O2+H]+H+;307.1581:[C19H17N2O2+H]+H+;309.1361:[C17H14N4O2+2H]+H+;310.144:[C18H16N2O3+H]+H+;313.1323:[C20H16N3O-H]+;317.1422:[C20H16N3O+2H]+H+;318.145:[C19H16N4O+H]+H+;319.1196:[C18H14N4O2]+H+;322.1386:[C18H15N4O2+2H]+H+;335.1526:[C19H16N4O2+2H]+H+;336.1559:[C20H18N2O3+H]+H+;337.1541:[C19H17N3O3+H]+H+ UHFFFAOYSA DBDPBRLETLUUES 458.3437780541292 88.0756_15.1;91.054_9.2;113.0748_6.5;149.0584_7.8;225.0795_7.5;227.1099_17.4;238.0512_25.4;239.0628_7.1;243.0673_6.8;243.0893_6.3;245.1204_126.9;246.1242_17.4;247.1012_10.0;255.1055_14.0;256.0619_12.8;257.0817_23.8;259.0996_7.6;273.1154_50.7;274.1198_7.8;277.1104_25.4;279.0909_10.6;281.1418_117.3;282.1473_17.4;283.0844_7.0;283.1224_6.5;291.1258_65.0;292.1264_7.9;293.1068_34.9;295.1188_17.4;297.0995_15.1;305.1055_15.7;306.1287_7.5;307.1581_12.1;309.1361_66.6;310.144_6.5;313.1323_13.3;317.1422_253.7;318.145_34.9;319.1196_15.5;322.1386_7.1;335.1526_999.0;336.1559_174.4;337.1541_17.4 43 74 977 977_CNP0262143 0.677496676992164 0.6241423991977794 InChI=1S/C20H18N4O3/c25-15-9-17(20-22-19(23-27-20)14-5-3-7-21-10-14)24(11-15)12-16-8-13-4-1-2-6-18(13)26-16/h1-8,10,15,17,25H,9,11-12H2 2203.0;853.0;2546.0;1325.0;1455.0;1761.0;1977.0;908.0;1916.0;1201.0;1101.0;1772.0;1201.0;2122.0;348.0;1672.0;1044.0;1772.0;1320.0;1220.0;1201.0;1326.0;2780.0;1584.0;2680.0;2780.0;448.0;2579.0;2203.0;2580.0;1584.0;1784.0;1224.0;653.0;1684.0;2681.0;2120.0;2544.0;1816.0;1916.0;2146.0;653.0;2120.0 2 88.0756:[C]1([C][C][N][C]1)[O];91.054:[c]1[c][c]c([c])[c][c]1;113.0748:[C]1([C][C]([c][n])[N][C]1)[O];149.0584:[c]1[c]c([C][N][C][C][O])oc1[c];225.0795:[c]1[c][c]n[c]c1-c2nc([C]3[C][C][C]N3[C])on2;227.1099:[c]1[c][c]c2[c]c([C]N3[C][C][C][C]3[c][n])oc2[c]1;238.0512:[c]1[c][c]c2[c]c([C][N][C]([C])c3n[c]no3)oc2[c]1;239.0628:[c]1[c][c]c2[c]c([C][N][C]([C])c3n[c]no3)oc2[c]1;243.0673:c1([c])[c]c([C]N2[C][C]([C][C]2c3n[c]no3)[O])o[c]1;243.0893:[c]1[c][c]c2[c]c([C][N][C]([C])c3n[c]no3)oc2[c]1;245.1204:[c]1[c][c]c2[c]c([C]N([C])[C]([C])c([n])o[n])oc2[c]1;246.1242:[c]1[c][c]n[c]c1-c2nc([C]3[C][C]([C]N3[C])[O])on2;247.1012:c1([c])[c]c([C]N2[C][C]([C][C]2c3n[c]no3)[O])o[c]1;255.1055:[c]1[c][c]c2[c]c([C]N([C])[C]([C])c3n[c]no3)oc2[c]1;256.0619:[c]([c])c1[c][c]c([C]N2[C][C]([C][C]2c3n[c]no3)[O])o1;257.0817:[c]1[c][c]c2[c]c([C]N3[C][C]([C][C]3c([n])o)[O])oc2[c]1;259.0996:[c]1[c][c]c2[c]c([C]N3[C][C]([C][C]3c([n])o)[O])oc2[c]1;273.1154:[c]1[c][c]c2[c]c([C][N][C]([C][C][O])c3n[c]no3)oc2[c]1;274.1198:[c]1[c][c]c2[c]c([C]N3[C][C]([C][C]3c([n])o[n])[O])oc2[c]1;277.1104:[c]1[c][c]c2[c]c([C]N3[C][C]([C][C]3[c]n[c]-[c][c])[O])oc2[c]1;279.0909:[c]1[c][c]c2[c]c([C]N3[C][C][C][C]3c4nc(-[c])no4)oc2[c]1;281.1418:[c]1[c][c]c2[c]c([C]N3[C][C]([C][C]3[c]n[c]-[c][c])[O])oc2[c]1;282.1473:[c]1[c][c]c2[c]c([C]N3[C][C]([C][C]3[c]n[c]-[c][c])[O])oc2[c]1;283.0844:[c]1[c][c]c2[c]c([C]N3[C][C]([C][C]3c4n[c]no4)[O])oc2[c]1;283.1224:[c]1[c][c]n[c]c1-c2nc([C]3[C][C]([C]N3[C][c][c][c])[O])on2;291.1258:[c]1[c][c]c2[c]c([C][N][C][c]nc(-c3[c][c][c]n[c]3)[n])oc2[c]1;292.1264:[c]1[c][c]c2[c]c([C]N3[C][C]([C][C]3[c]n[c]-[c][c][c])[O])oc2[c]1;293.1068:[c]1[c][c]n[c]c1-c2nc([C]3[C][C][C]N3[C]c4[c][c][c]o4)on2;295.1188:[c]1[c][c]n[c]c1-c2nc([C]3[C][C][C]N3[C]c4[c][c][c]o4)on2;297.0995:[c]1[c][c]c2[c]c([C]N3[C][C]([C][C]3c4nc(-[c])no4)[O])oc2[c]1;305.1055:[c]1[c][c]c2[c]c([C][N][C]c3nc(-c4[c][c][c]n[c]4)no3)oc2[c]1;306.1287:[c]1[c][c]c2[c]c([C]N3[C][C][C][C]3c4nc(-[c][c][c])no4)oc2[c]1;307.1581:[c]1[c][c]c2[c]c([C]N3[C][C]([C][C]3[c]n[c]-c([c][c])[c])[O])oc2[c]1;309.1361:[c]1[c][c]n[c]c1-c2nc([C]([C])N([C])[C]c3[c][c]c([c][c])o3)on2;310.144:[c]1[c][c]c2[c]c([C]N3[C][C]([C][C]3c(n[c]-[c][c][c])o)[O])oc2[c]1;313.1323:[c]1[c][c]c2[c]c([C]N3[C][C][C][C]3[c]n[c]-c4[c][c][c]n[c]4)oc2[c]1;317.1422:[c]1[c][c]c2[c]c([C]N3[C][C][C][C]3[c]n[c]-c4[c][c][c]n[c]4)oc2[c]1;318.145:[c]1[c][c]c2[c]c([C]N([C])[C]([C])[c]nc(-c3[c][c][c]n[c]3)[n])oc2[c]1;319.1196:[c]1[c][c]c2[c]c([C][N][C]([C])c3nc(-c4[c][c][c]n[c]4)no3)oc2[c]1;322.1386:[c]1[c][c]n[c]c1-c2nc([C]([C])N([C])[C]c3[c]c([c])c([c][c])o3)on2;335.1526:[c]1[c][c]c2[c]c([C][N][C]([C][C][O])[c]nc(-c3[c][c][c]n[c]3)[n])oc2[c]1;336.1559:[c]1[c][c]c2[c]c([C]N3[C][C]([C][C]3c(n[c]-c([c][c][c])[c])o)[O])oc2[c]1;337.1541:[c]1[c][c]c2[c]c([C]N3[C][C]([C][C]3c4nc(-c([c][c])[c])no4)[O])oc2[c]1 362.137890436 CNP0184405 C20H18N4O3 88.0756:[C4H7NO+2H]+H+;91.054:[C7H5+H]+H+;113.0748:[C5H7N2O+H]+H+;149.0584:[C8H8NO2-H]+;225.0795:[C12H11N4O-2H]+;227.1099:[C14H12N2O+2H]+H+;238.0512:[C13H10N3O2-2H]+;239.0628:[C13H10N3O2-H]+;243.0673:[C12H11N3O3-2H]+;243.0893:[C13H10N3O2+2H]+H+;245.1204:[C13H12N3O2+2H]+H+;246.1242:[C12H13N4O2]+H+;247.1012:[C12H11N3O3+H]+H+;255.1055:[C14H12N3O2]+H+;256.0619:[C13H12N3O3-2H]+;257.0817:[C14H14N2O3-H]+;259.0996:[C14H14N2O3]+H+;273.1154:[C14H12N3O3+2H]+H+;274.1198:[C14H14N3O3+H]+H+;277.1104:[C17H15N2O2-2H]+;279.0909:[C16H12N3O2]+H+;281.1418:[C17H15N2O2+H]+H+;282.1473:[C17H15N2O2+2H]+H+;283.0844:[C15H14N3O3-H]+;283.1224:[C15H14N4O2]+H+;291.1258:[C17H12N4O+2H]+H+;292.1264:[C18H16N2O2]+;293.1068:[C16H12N4O2]+H+;295.1188:[C16H12N4O2+2H]+H+;297.0995:[C16H14N3O3]+H+;305.1055:[C17H12N4O2]+H+;306.1287:[C18H14N3O2+H]+H+;307.1581:[C19H17N2O2+H]+H+;309.1361:[C17H14N4O2+2H]+H+;310.144:[C18H16N2O3+H]+H+;313.1323:[C20H16N3O-H]+;317.1422:[C20H16N3O+2H]+H+;318.145:[C19H16N4O+H]+H+;319.1196:[C18H14N4O2]+H+;322.1386:[C18H15N4O2+2H]+H+;335.1526:[C19H16N4O2+2H]+H+;336.1559:[C20H18N2O3+H]+H+;337.1541:[C19H17N3O3+H]+H+ UHFFFAOYSA QEAMRLLQGPDQGO 458.0383360059221 88.0756_15.1;91.054_9.2;113.0748_6.5;149.0584_7.8;225.0795_7.5;227.1099_17.4;238.0512_25.4;239.0628_7.1;243.0673_6.8;243.0893_6.3;245.1204_126.9;246.1242_17.4;247.1012_10.0;255.1055_14.0;256.0619_12.8;257.0817_23.8;259.0996_7.6;273.1154_50.7;274.1198_7.8;277.1104_25.4;279.0909_10.6;281.1418_117.3;282.1473_17.4;283.0844_7.0;283.1224_6.5;291.1258_65.0;292.1264_7.9;293.1068_34.9;295.1188_17.4;297.0995_15.1;305.1055_15.7;306.1287_7.5;307.1581_12.1;309.1361_66.6;310.144_6.5;313.1323_13.3;317.1422_253.7;318.145_34.9;319.1196_15.5;322.1386_7.1;335.1526_999.0;336.1559_174.4;337.1541_17.4 43 74 977 977_CNP0184405 0.6774949650527905 0.6200361479847547 InChI=1S/C20H18N4O3/c25-18(22-13-5-6-15-12(11-13)9-10-21-15)8-7-17-20(27)23-16-4-2-1-3-14(16)19(26)24-17/h1-6,9-11,17,21H,7-8H2,(H,22,25)(H,23,27)(H,24,26) 1061.0;1466.0;2167.0;2242.0;1730.0;2385.0;961.0;1786.0;970.0;1070.0;1784.0;1684.0;2242.0;610.0;710.0;2242.0;305.0;1421.0;2648.0;1324.0;1224.0;961.0;1061.0;1584.0;1324.0;2067.0;1584.0;1784.0;1224.0;1584.0;1785.0;2067.0;2167.0;2241.0;1521.0;1704.0;653.0;2067.0 2 87.0442:[C]([C])(C(=[N])[O])[N];91.054:[c]1[c][c][c]c([c])[c]1;113.0748:[C]([C][C][N])C([N][c])=O;149.0584:[c]1[c][c]c(c([c]1)N=[C][O])[C][O];221.0482:[c]1[c]c([c]c2[c][c]nc12)[N]C([C][C][C]([C])[N])=O;225.0795:[c]1[c]c([c]c2[c][c]nc12)[N]C([C][C][C][C]=[N])=O;227.1099:[c]1[c]c([c]c2[c][c]nc12)[N]C([C][C][C][C]=[N])=O;238.0512:[c]1[c][c]c2c([c]1)N=C([C]([C][C]C([N][c])=O)N=[C]2)[O];239.0628:[c]1[c][c]c2c([c]1)N=C([C]([C][C]C([N][c])=O)N=[C]2)[O];243.0673:[c]1[c][c]c([c][c]1)C(=N[C]([C][C]C([N][c])=O)[C][O])[O];243.0893:[c]1[c]c([c]c2[c][c]nc12)[N]C([C][C][C]C(=[N])[O])=O;245.1204:[c]1[c]c([c]c2[c][c]nc12)[N]C([C][C][C]C(=[N])[O])=O;246.1242:[C]([C][C](C(=[N])[O])[N])C([N][c][c]c1[c][c]nc1[c])=O;247.1012:[c]1[c][c]c2c([c]1)N=C([C]([C][C]C([N])=O)N=C2[O])[O];255.1055:[c]1[c]c([c]c2[c][c]nc12)[N]C([C][C][C]([C][O])N=[C])=O;256.0619:[c]([c])c1c([c])C(=N[C]([C][C]C([N][c][c])=O)C(=N1)[O])[O];257.0817:[c]1[c][c]c2c([c]1)N=C([C]([C][C]C([N][c])=O)N=C2[O])[O];259.0996:[c]1[c][c]c2c([c]1)N=C([C]([C][C]C([N][c])=O)N=C2[O])[O];273.1154:[c]1[c]c([c]c2[c][c]nc12)[N]C([C][C][C]([C][O])N=[C][O])=O;274.1198:[c]1[c]c([c]c2[c][c]nc12)[N]C([C][C][C]([C][O])N=[C][O])=O;279.0909:[c]1[c][c]c2c([c]1)N=C([C]([C][C]C([N]c([c][c])[c])=O)N=[C]2)[O];283.0844:[c]1[c][c]c2c([c]1)N=C([C]([C][C]C([N]c([c])[c])=O)N=C2[O])[O];283.1224:[c]1[c][c]c2c([c]1)N=C([C]([C][C][C][N]c([c][c])[c])N=C2[O])[O];293.1068:[c]1[c]c([c]c2[c][c]nc12)[N]C([C][C][C]3C(=N[c][c][C]=N3)[O])=O;295.1188:[c]1[c]c([c]c2[c][c]nc12)[N]C([C][C][C]3C(=N[c][c][C]=N3)[O])=O;297.0995:[c]1[c][c]c2c([c]1)N=C([C]([C][C]C([N]c([c][c])[c])=O)N=C2[O])[O];305.1055:[c]1[c]c([c]c2[c][c]nc12)[N]C([C][C][C]3C(=N[c]c([c])[C]=N3)[O])=O;306.1287:[c]1[c][c]c2c([c]1)N=C([C]([C][C]C([N]c3[c][c][c][c][c]3)=O)N=[C]2)[O];309.1361:[c]1[c]c([c]c2[c][c]nc12)[N][C][C][C][C]3C(=N[c]c([c])C(=N3)[O])[O];310.144:[c]1[c]c([c]c2[c][c]nc12)[N][C][C][C][C]3C(=N[c]c([c])C(=N3)[O])[O];313.1323:[c]1[c]c([c]c2[c][c]nc12)[N]C([C][C][C](C(=[N])[O])N=C([c][c])[O])=O;317.1422:[c]1[c][c][c]c([c]1)N=[C][C]([C][C]C([N]c2[c][c]c3c([c][c]n3)[c]2)=O)[N];318.145:[c]1[c][c][c]c([c]1)N=C([C]([C][C][C][N]c2[c][c]c3c([c][c]n3)[c]2)[N])[O];319.1196:[c]1[c][c][c]c([c]1)N=C([C][C][C]C([N]c2[c][c]c3c([c][c]n3)[c]2)=O)[O];322.1386:[c]([c])c1[c]C(=N[C]([C][C][C][N]c2[c][c]c3c([c][c]n3)[c]2)C(=N1)[O])[O];335.1526:[c]1[c][c][c]c([c]1)N=C([C]([C][C]C([N]c2[c][c]c3c([c][c]n3)[c]2)=O)[N])[O];336.1559:[c]([c])c1c([c])C(=N[C]([C][C][C][N]c2[c][c]c3c([c][c]n3)[c]2)C(=N1)[O])[O];337.1541:[c]([c])[c]c([c])C(=N[C]([C][C]C([N]c1[c][c]c2c([c][c]n2)[c]1)=O)[C][O])[O] 362.137890436 CNP0331402 C20H18N4O3 87.0442:[C3H4N2O+2H]+H+;91.054:[C7H4+2H]+H+;113.0748:[C5H6N2O+2H]+H+;149.0584:[C8H6NO2]+H+;221.0482:[C13H9N3O-2H]+;225.0795:[C13H11N3O]+;227.1099:[C13H11N3O+H]+H+;238.0512:[C13H10N3O2-2H]+;239.0628:[C13H10N3O2-H]+;243.0673:[C13H12N2O3-H]+;243.0893:[C13H13N3O2]+;245.1204:[C13H13N3O2+H]+H+;246.1242:[C12H12N4O2+H]+H+;247.1012:[C12H12N3O3]+H+;255.1055:[C14H11N3O2+H]+H+;256.0619:[C13H12N3O3-2H]+;257.0817:[C13H12N3O3-H]+;259.0996:[C13H12N3O3]+H+;273.1154:[C14H14N3O3]+H+;274.1198:[C14H14N3O3+H]+H+;279.0909:[C16H13N3O2]+;283.0844:[C15H14N3O3-H]+;283.1224:[C16H15N3O2+H]+H+;293.1068:[C16H12N4O2]+H+;295.1188:[C16H12N4O2+2H]+H+;297.0995:[C16H15N3O3]+;305.1055:[C17H13N4O2]+;306.1287:[C18H13N3O2+2H]+H+;309.1361:[C17H15N4O2+H]+H+;310.144:[C17H15N4O2+2H]+H+;313.1323:[C16H15N4O3+H]+H+;317.1422:[C19H14N4O+2H]+H+;318.145:[C19H17N4O]+H+;319.1196:[C19H17N3O2]+;322.1386:[C18H16N4O2+H]+H+;335.1526:[C19H17N4O2+H]+H+;336.1559:[C19H17N4O2+2H]+H+;337.1541:[C19H17N3O3+H]+H+ UHFFFAOYSA LSFSXNAOVPCIOR 455.0248883131302 87.0442_7.0;91.054_9.2;113.0748_6.5;149.0584_7.8;221.0482_13.8;225.0795_7.5;227.1099_17.4;238.0512_25.4;239.0628_7.1;243.0673_6.8;243.0893_6.3;245.1204_126.9;246.1242_17.4;247.1012_10.0;255.1055_14.0;256.0619_12.8;257.0817_23.8;259.0996_7.6;273.1154_50.7;274.1198_7.8;279.0909_10.6;283.0844_7.0;283.1224_6.5;293.1068_34.9;295.1188_17.4;297.0995_15.1;305.1055_15.7;306.1287_7.5;309.1361_66.6;310.144_6.5;313.1323_13.3;317.1422_253.7;318.145_34.9;319.1196_15.5;322.1386_7.1;335.1526_999.0;336.1559_174.4;337.1541_17.4 38 74 977 977_CNP0331402 0.6772002789622196 0.6181462383860368 InChI=1S/C19H22O7/c1-23-14-8-6-11(17(21)18(14)22)5-7-13(20)12-9-15(24-2)19(26-4)16(10-12)25-3/h6,8-10,21-22H,5,7H2,1-4H3 1224.0;1324.0;2167.0;708.0;1684.0;2167.0;1967.0;1967.0;1324.0;1784.0;1684.0;1784.0;1584.0;1324.0;2167.0;1584.0;1584.0;1684.0;1324.0;1224.0;1584.0;1967.0;1224.0;2167.0;1324.0;1224.0;1324.0;1324.0;2648.0;1303.0;1784.0;920.0;2067.0 2 87.0442:[c]([c]O[C])O[C];149.0584:[C][C]c1[c][c]c(c([c]1)[O])O[C];243.0673:[C]([C]c1[c][c][c]c(c1[O])[O])C(c([c])[c][c]O[C])=O;243.0893:[C]([C][c][c][c])[C]c1[c]c(c(c([c]1)O[C])O[C])O[C];245.1204:[C]([C][c][c][c])[C]c1[c]c(c(c([c]1)O[C])O[C])O[C];246.1242:[C]([C][c][c][c])[C]c1[c]c(c(c([c]1)O[C])O[C])O[C];247.1012:[C]([C][c][c])C(c1[c]c(c(c([c]1)O[C])O[C])O[C])=O;256.0619:[C]([C]c([c][c])[c][O])C(c1[c][c]c(c([c]1)O[C])O[C])=O;257.0817:[C]([C]c([c][c])[c][O])C(c1[c][c]c(c([c]1)O[C])O[C])=O;259.0488:[C]([C][c]c([c][O])[O])C(c1[c][c]c(c([c]1)O[C])O[C])=O;259.0996:[C]([C]c([c])[c])C(c1[c]c(c(c([c]1)O[C])O[C])O[C])=O;263.1314:[C]([C][c][c][c])C(c1[c]c(c(c([c]1)O[C])O[C])O[C])=O;264.1341:[C]([C]c([c])[c][O])[C]c1[c]c(c(c([c]1)O[C])O[C])O[C];273.1154:[C]([C]c([c][c])[c])C(c1[c]c(c(c([c]1)O[C])O[C])O[C])=O;274.073:[C]([C]c([c])c([c][O])[O])C(c1[c][c]c(c([c]1)O[C])O[C])=O;274.1198:[C]([C]c([c][c])[c])C(c1[c]c(c(c([c]1)O[C])O[C])O[C])=O;275.0946:[C]([C]c1[c][c]c(c(c1[O])[O])O[C])C(c([c])[c][c]O[C])=O;277.1104:[C]([C]c([c])[c][O])C(c1[c]c(c(c([c]1)O[C])O[C])O[C])=O;279.0909:[C]([C][c]c([c][O])[O])C(c1[c]c(c(c([c]1)O[C])O[C])[O])=O;289.149:[C]([C][c][c][c][c]O[C])[C]c1[c]c(c(c([c]1)O[C])O[C])O[C];291.1258:[C]([C]c([c][c])[c][O])C(c1[c]c(c(c([c]1)O[C])O[C])O[C])=O;291.1659:[C]([C][c][c][c][c]O[C])[C]c1[c]c(c(c([c]1)O[C])O[C])O[C];292.1264:[C]([C]c([c][c])[c][O])C(c1[c]c(c(c([c]1)O[C])O[C])O[C])=O;293.1068:[C]([C][c]c([c][O])[O])C(c1[c]c(c(c([c]1)O[C])O[C])O[C])=O;295.1188:[C]([C][c]c([c][O])[O])C(c1[c]c(c(c([c]1)O[C])O[C])O[C])=O;305.1055:[C]([C]c([c])c([c][O])[O])C(c1[c]c(c(c([c]1)O[C])O[C])O[C])=O;309.1361:[C]([C][c]c(c(c([c])O[C])[O])[O])C(c([c])[c]c([c]O[C])O[C])=O;317.1422:[C]([C]c1[c][c][c]c(c1[O])[O])[C]c2[c]c(c(c([c]2)O[C])O[C])O[C];318.145:[C]([C][c][c][c]c([c])O[C])C(c1[c]c(c(c([c]1)O[C])O[C])O[C])=O;319.1196:[C]([C]c1[c][c][c]c(c1[O])[O])C(c2[c]c(c(c([c]2)O[C])O[C])[O])=O;322.1386:[C]([C][c]c(c([c]O[C])[O])[O])[C]c1[c]c(c(c([c]1)O[C])O[C])O[C];335.1526:[C]([C][c][c][c]c([c][O])O[C])C(c1[c]c(c(c([c]1)O[C])O[C])O[C])=O;336.1559:[C]([C][c]c(c(c([c])O[C])[O])[O])[C]c1[c]c(c(c([c]1)O[C])O[C])O[C] 362.1365530439999 CNP0202076 C19H22O7 87.0442:[C4H6O2]+H+;149.0584:[C9H9O2]+;243.0673:[C14H12O4-H]+;243.0893:[C15H17O3-2H]+;245.1204:[C15H17O3]+;246.1242:[C15H17O3]+H+;247.1012:[C14H16O4-H]+;256.0619:[C15H14O4-2H]+;257.0817:[C15H14O4-H]+;259.0488:[C14H13O5-2H]+;259.0996:[C15H15O4]+;263.1314:[C15H17O4+H]+H+;264.1341:[C15H17O4+2H]+H+;273.1154:[C16H16O4]+H+;274.073:[C15H14O5]+;274.1198:[C16H16O4+H]+H+;275.0946:[C15H16O5-H]+;277.1104:[C15H17O5]+;279.0909:[C14H14O6]+H+;289.149:[C17H20O4]+H+;291.1258:[C16H18O5]+H+;291.1659:[C17H20O4+2H]+H+;292.1264:[C16H18O5+H]+H+;293.1068:[C15H17O6]+;295.1188:[C15H17O6+H]+H+;305.1055:[C16H18O6-H]+;309.1361:[C16H18O6+2H]+H+;317.1422:[C18H18O5+2H]+H+;318.145:[C18H19O5+2H]+H+;319.1196:[C17H16O6+2H]+H+;322.1386:[C17H20O6+H]+H+;335.1526:[C18H21O6+H]+H+;336.1559:[C18H21O6+2H]+H+ UHFFFAOYSA FXMSSVWJXPFOMM 453.6379435247117 87.0442_7.0;149.0584_7.8;243.0673_6.8;243.0893_6.3;245.1204_126.9;246.1242_17.4;247.1012_10.0;256.0619_12.8;257.0817_23.8;259.0488_7.3;259.0996_7.6;263.1314_174.4;264.1341_13.5;273.1154_50.7;274.073_25.4;274.1198_7.8;275.0946_39.6;277.1104_25.4;279.0909_10.6;289.149_6.3;291.1258_65.0;291.1659_12.4;292.1264_7.9;293.1068_34.9;295.1188_17.4;305.1055_15.7;309.1361_66.6;317.1422_253.7;318.145_34.9;319.1196_15.5;322.1386_7.1;335.1526_999.0;336.1559_174.4 33 74 977 977_CNP0202076 0.6738632359827972 0.6177346165740814 InChI=1S/C19H22O7/c1-25-17-7-10(2-5-15(17)22)18(24)13-9-26-19(12(13)8-20)11-3-4-14(21)16(23)6-11/h2-7,12-13,18-24H,8-9H2,1H3 1044.0;1324.0;2144.0;1056.0;1056.0;1772.0;1572.0;1772.0;1572.0;1784.0;2044.0;1572.0;1572.0;1572.0;1572.0;1224.0;2648.0;1784.0;1224.0;2144.0;1224.0;1584.0;1784.0;1156.0;2144.0;1324.0;2648.0;1168.0;1268.0;696.0;1324.0 2 87.0442:[C]([C][O])[C]O[C];149.0584:[c]1[c]c([c]c([c]1)O[C])[C]([C])[O];225.0795:[c]1[c]c([c]c(c1[O])[O])[C]([C]([C][O])[C][C][O])[O];243.0673:[c]1[c]c([c]c(c1[O])[O])[C]2[C][C]([C]O2)[C](c([c])[c])[O];247.1012:[c]1[c]c([c]c(c1[O])O[C])[C]([C]2[C]O[C]([c][c])[C]2)[O];257.0817:[c]1[c]c([c]c(c1[O])[O])[C]2[C][C]([C]O2)[C](c([c][c])[c])[O];259.0996:[c]1[c]c([c]c(c1[O])[O])[C]2[C][C]([C]O2)[C](c([c][c])[c])[O];263.1314:[c]1[c]c([c]c(c1[O])O[C])[C]([C]2[C]O[C]([c][c])[C]2[C])[O];264.1341:[c]1[c]c([c]c(c1[O])O[C])[C]([C]([C])[C]([C][O])[C][c][c])[O];273.1154:[c][c]c([c])[C]1[C][C]([C]O1)[C](c2[c][c]c(c([c]2)O[C])[O])[O];274.073:[c]1[c]c([c]c(c1[O])[O])[C]2[C][C]([C]O2)[C]([c][c][c][c][O])[O];274.1198:[c][c]c([c])[C]1[C][C]([C]O1)[C](c2[c][c]c(c([c]2)O[C])[O])[O];275.0946:[c]1[c]c([c]c(c1[O])[O])[C]2[C][C]([C]O2)[C]([c][c][c]O[C])[O];277.1104:[c]1[c]c([c]c(c1[O])[O])[C]2[C]([C][O])[C]([C]O2)[C](c([c])[c])[O];281.1418:[c][c][c][C]1[C]([C][O])[C]([C]O1)[C]([c][c]c(c([c])[O])O[C])[O];289.149:[c][c]c([c])[C]1[C]([C])[C]([C]O1)[C](c2[c][c]c(c([c]2)O[C])[O])[O];291.1258:[c]1[c]c([c]c(c1[O])O[C])[C]([C]2[C]O[C](c([c])[c])[C]2[C][O])[O];291.1659:[c][c]c([c])[C][C]([C][O])[C]([C])[C](c1[c][c]c(c([c]1)O[C])[O])[O];292.1264:[c]1[c]c([c]c(c1[O])O[C])[C]([C]2[C]O[C](c([c])[c])[C]2[C][O])[O];293.1068:[c]1[c]c([c]c(c1[O])[O])[C]2[C]([C][O])[C]([C]O2)[C]([c][c][c][O])[O];295.1188:[c]1[c]c([c]c(c1[O])[O])[C]2[C]([C][O])[C]([C]O2)[C]([c][c][c][O])[O];305.1055:[c]1[c]c([c]c(c1[O])[O])[C]O[C][C][C](c2[c][c]c(c([c]2)[O])[O])[O];307.1581:[c]1[c]c([c]c(c1[O])O[C])[C]([C]([C])[C]([C][O])[C]c([c])[c][c][O])[O];309.1361:[c]1[c]c([c]c(c1[O])[O])[C]2[C]([C][O])[C]([C]O2)[C]([c][c][c]O[C])[O];310.144:[c]([c][c][C]1[C]([C][O])[C]([C]O1)[C]([c][c]c(c([c])[O])O[C])[O])[c][O];317.1422:[c]1[c]c([c]c(c1[O])[O])[C][C][C]([C])[C](c2[c][c]c(c([c]2)O[C])[O])[O];318.145:[c]1[c]c([c]c(c1[O])[O])[C][C][C]([C])[C](c2[c][c]c(c([c]2)O[C])[O])[O];319.1196:[c]1[c]c([c]c(c1[O])[O])[C]O[C][C][C](c2[c][c]c(c([c]2)O[C])[O])[O];322.1386:[c]1[c]c([c]c(c1[O])O[C])[C]([C]2[C]O[C](c([c])[c][c][O])[C]2[C][O])[O];335.1526:[c][c]c([c][c][O])[C]1[C]([C][O])[C]([C]O1)[C](c2[c][c]c(c([c]2)O[C])[O])[O];336.1559:[c]1[c]c([c]c(c1[O])O[C])[C]([C]([C])[C]([C][O])[C][c][c]c(c([c])[O])[O])[O] 362.136553044 CNP0310281 C19H22O7 87.0442:[C4H7O2]+;149.0584:[C9H8O2]+H+;225.0795:[C11H13O5]+;243.0673:[C14H13O4-2H]+;247.1012:[C14H14O4]+H+;257.0817:[C15H15O4-2H]+;259.0996:[C15H15O4]+;263.1314:[C15H16O4+2H]+H+;264.1341:[C15H18O4+H]+H+;273.1154:[C16H17O4]+;274.073:[C15H14O5]+;274.1198:[C16H17O4]+H+;275.0946:[C15H15O5]+;277.1104:[C15H17O5]+;281.1418:[C15H18O5+2H]+H+;289.149:[C17H18O4+2H]+H+;291.1258:[C16H19O5]+;291.1659:[C17H20O4+2H]+H+;292.1264:[C16H19O5]+H+;293.1068:[C15H16O6]+H+;295.1188:[C15H16O6+2H]+H+;305.1055:[C16H15O6+H]+H+;307.1581:[C17H20O5+2H]+H+;309.1361:[C16H19O6+H]+H+;310.144:[C16H19O6+2H]+H+;317.1422:[C18H19O5+H]+H+;318.145:[C18H19O5+2H]+H+;319.1196:[C17H18O6]+H+;322.1386:[C17H20O6+H]+H+;335.1526:[C18H21O6+H]+H+;336.1559:[C18H21O6+2H]+H+ UHFFFAOYSA PMALFGMVFUCPMK 453.3358673157342 87.0442_7.0;149.0584_7.8;225.0795_7.5;243.0673_6.8;247.1012_10.0;257.0817_23.8;259.0996_7.6;263.1314_174.4;264.1341_13.5;273.1154_50.7;274.073_25.4;274.1198_7.8;275.0946_39.6;277.1104_25.4;281.1418_117.3;289.149_6.3;291.1258_65.0;291.1659_12.4;292.1264_7.9;293.1068_34.9;295.1188_17.4;305.1055_15.7;307.1581_12.1;309.1361_66.6;310.144_6.5;317.1422_253.7;318.145_34.9;319.1196_15.5;322.1386_7.1;335.1526_999.0;336.1559_174.4 31 74 977 977_CNP0310281 0.6815641806892418 0.6142642554827815 InChI=1S/C19H22O7/c1-22-13-8-6-10-5-7-12(26-17(10)16(13)21)11-9-14(23-2)18(24-3)19(25-4)15(11)20/h6,8-9,12,20-21H,5,7H2,1-4H3 1224.0;1324.0;2144.0;808.0;808.0;1684.0;1224.0;1784.0;1684.0;1784.0;1584.0;2044.0;2144.0;1584.0;1584.0;1684.0;1324.0;1224.0;1584.0;2284.0;1224.0;1324.0;1224.0;1324.0;1920.0;1256.0;2296.0;2548.0;2648.0;2120.0;1180.0;1280.0;920.0;2044.0 2 87.0442:[c]([c]O[C])O[C];149.0584:[C][C]c1[c][c]c(c([c]1)[O])O[C];225.0795:c1([c]c(c(c(c1[O])O[C])O[C])O[C])[C]([C])[O];243.0673:[C]1[C]c2[c][c][c]c(c2O[C]1c([c])c([c]O[C])[O])[O];247.1012:[C]1[C]c2[c][c]c(c(c2O[C]1[c][c][c]O[C])[O])O[C];256.0619:[C]1[C]c([c][c])[c]O[C]1c2[c][c]c(c(c2[O])O[C])O[C];257.0817:[C]1[C]c([c][c])[c]O[C]1c2[c][c]c(c(c2[O])O[C])O[C];259.0488:[C]1[C][c]c([c][O])O[C]1c2[c][c]c(c(c2[O])O[C])O[C];259.0996:[C]1[C]c([c])[c]O[C]1c2[c]c(c(c([c]2)O[C])O[C])O[C];263.1314:[C]([C]c([c])[c])[C]c1[c]c(c(c(c1[O])O[C])O[C])O[C];264.1341:[C]([C]c([c])[c])[C]c1[c]c(c(c(c1[O])O[C])O[C])O[C];273.1154:[C]1[C]c([c][c])[c]O[C]1c2[c]c(c(c([c]2)O[C])O[C])O[C];274.073:[C]1[C]c([c])c([c][O])O[C]1c2[c][c]c(c(c2[O])O[C])O[C];274.1198:[C]1[C]c([c][c])[c]O[C]1c2[c]c(c(c([c]2)O[C])O[C])O[C];275.0946:[C]1[C]c2[c][c]c(c(c2O[C]1c([c])c([c]O[C])[O])[O])O[C];277.1104:[C]1[C]c([c])[c]O[C]1c2[c]c(c(c(c2[O])O[C])O[C])O[C];279.0909:[C]1[C][c]c([c][O])O[C]1c2[c]c(c(c(c2[O])O[C])O[C])[O];283.1224:[C]([C])[C]([c]c(c(c(c([c])O[C])O[C])O[C])[O])O[c][c][O];291.1258:[C]1[C]c([c][c])[c]O[C]1c2[c]c(c(c(c2[O])O[C])O[C])O[C];292.1264:[C]1[C]c([c][c])[c]O[C]1c2[c]c(c(c(c2[O])O[C])O[C])O[C];293.1068:[C]1[C][c]c([c][O])O[C]1c2[c]c(c(c(c2[O])O[C])O[C])O[C];295.1188:[C]1[C][c]c([c][O])O[C]1c2[c]c(c(c(c2[O])O[C])O[C])O[C];297.0995:c1([c]c(c(c(c1[O])O[C])O[C])O[C])[C]O[c]c([c]O[C])[O];305.1055:[c]1[c][c]c(c([c]1)[O])O[C]c2[c]c(c(c(c2[O])O[C])O[C])O[C];307.1581:[C]([C][c][c][c][c]O[C])[C][c]c(c(c(c([c])O[C])O[C])O[C])[O];309.1361:[C]1[C][c]c(c([c]O[C])[O])O[C]1[c][c]c(c([c]O[C])O[C])O[C];310.144:[C]1[C][c]c(c([c]O[C])[O])O[C]1[c][c]c(c([c]O[C])O[C])O[C];313.1323:c1([c]c(c(c(c1[O])O[C])O[C])O[C])[C]([C])O[c]c([c]O[C])[O];317.1422:[C]([C]c1[c][c][c]c([c]1)[O])[C]c2[c]c(c(c(c2[O])O[C])O[C])O[C];318.145:[C]([C]c1[c][c][c]c([c]1)[O])[C]c2[c]c(c(c(c2[O])O[C])O[C])O[C];319.1196:[C]1[C]c2[c][c][c]c(c2O[C]1c3[c]c(c(c(c3[O])O[C])O[C])[O])[O];322.1386:[C]([C][c][c]c([c]O[C])[O])[C]c1[c]c(c(c(c1[O])O[C])O[C])O[C];335.1526:[C]1[C]c2[c][c]c(c(c2O[C]1[c][c]c(c([c]O[C])O[C])O[C])[O])O[C];336.1559:[C]([C][c][c]c(c([c])O[C])[O])[C]c1[c]c(c(c(c1[O])O[C])O[C])O[C] 362.136553044 CNP0078242 C19H22O7 87.0442:[C4H6O2]+H+;149.0584:[C9H10O2-H]+;225.0795:[C11H14O5-H]+;243.0673:[C14H12O4-H]+;247.1012:[C14H15O4]+;256.0619:[C15H14O4-2H]+;257.0817:[C15H14O4-H]+;259.0488:[C14H13O5-2H]+;259.0996:[C15H15O4]+;263.1314:[C15H17O4+H]+H+;264.1341:[C15H17O4+2H]+H+;273.1154:[C16H16O4]+H+;274.073:[C15H14O5]+;274.1198:[C16H16O4+H]+H+;275.0946:[C15H16O5-H]+;277.1104:[C15H17O5]+;279.0909:[C14H14O6]+H+;283.1224:[C14H17O6+H]+H+;291.1258:[C16H18O5]+H+;292.1264:[C16H18O5+H]+H+;293.1068:[C15H17O6]+;295.1188:[C15H17O6+H]+H+;297.0995:[C14H16O7]+H+;305.1055:[C16H14O6+2H]+H+;307.1581:[C17H21O5+H]+H+;309.1361:[C16H19O6+H]+H+;310.144:[C16H19O6+2H]+H+;313.1323:[C15H18O7+2H]+H+;317.1422:[C18H19O5+H]+H+;318.145:[C18H19O5+2H]+H+;319.1196:[C17H16O6+2H]+H+;322.1386:[C17H20O6+H]+H+;335.1526:[C18H21O6+H]+H+;336.1559:[C18H21O6+2H]+H+ UHFFFAOYSA XVWADHIDSZCAFC 450.7890792403819 87.0442_7.0;149.0584_7.8;225.0795_7.5;243.0673_6.8;247.1012_10.0;256.0619_12.8;257.0817_23.8;259.0488_7.3;259.0996_7.6;263.1314_174.4;264.1341_13.5;273.1154_50.7;274.073_25.4;274.1198_7.8;275.0946_39.6;277.1104_25.4;279.0909_10.6;283.1224_6.5;291.1258_65.0;292.1264_7.9;293.1068_34.9;295.1188_17.4;297.0995_15.1;305.1055_15.7;307.1581_12.1;309.1361_66.6;310.144_6.5;313.1323_13.3;317.1422_253.7;318.145_34.9;319.1196_15.5;322.1386_7.1;335.1526_999.0;336.1559_174.4 34 74 977 977_CNP0078242 0.6756193308006061 0.612427494743046 InChI=1S/C19H22O7/c1-22-13-8-6-11-17(24-3)15(21)16(26-18(11)19(13)25-4)10-5-7-12(20)14(9-10)23-2/h5-9,15-17,20-21H,1-4H3 1056.0;1324.0;2144.0;1168.0;708.0;1684.0;1584.0;1056.0;1056.0;1784.0;1256.0;2044.0;2144.0;1256.0;1056.0;1684.0;1156.0;1224.0;1584.0;2284.0;1224.0;1324.0;1224.0;1324.0;1156.0;2144.0;1324.0;1180.0;1280.0;696.0;1324.0 2 87.0442:[C][C]([C]O[C])[O];149.0584:[c]1[c]c([c]c([c]1)O[C])[C][C][O];225.0795:[c]1[c]c2[C]([C]([C]Oc2c(c1[O])O[C])[O])O[C];243.0673:[c]1[c]c([c][c]c1[O])[C]2[C]([C](c([c][c])[c]O2)O[C])[O];247.1012:[c]1[c]c2[C]([C][C]([c][c])Oc2c(c1O[C])O[C])O[C];256.0619:[c]1[c]c([c]c(c1[O])O[C])[C]Oc2[c][c][c][c]c2O[C];257.0817:[c]1[c]c([c]c(c1[O])O[C])[C]Oc2[c][c][c][c]c2O[C];259.0488:[c]1[c]c([c][c]c1[O])[C]2[C]([C]([c]c([c]O[C])O2)O[C])[O];259.0996:[c]1[c]c([c]c(c1[O])O[C])[C]Oc2[c][c][c][c]c2O[C];263.1314:[c]1[c]c([C]([C]([C]c([c])[c])[O])O[C])[c]c(c1O[C])O[C];264.1341:[c]1[c]c([C]([C]([C]c([c])[c])[O])O[C])[c]c(c1O[C])O[C];273.1154:[c]1[c]c([c]c([c]1)O[C])[C]Oc2[c][c][c]c(c2O[C])O[C];274.073:[c]1[c]c([c]c(c1[O])O[C])[C]Oc2[c][c][c]c(c2O[C])[O];274.1198:[c][c]c([c])[C]1[C][C](c2[c][c]c(c(c2O1)O[C])O[C])O[C];275.0946:[c]1[c]c([c]c(c1[O])O[C])[C]Oc2[c][c][c]c(c2O[C])[O];277.1104:[c]1[c]c2[C]([C]([C](c([c])[c])Oc2c(c1O[C])O[C])[O])O[C];279.0909:[c]1[c]c([c]c(c1[O])[O])[C]2[C]([C]([c]c([c]O[C])O2)O[C])[O];283.1224:c([c])([c]c(c([c])[O])O[C])[C]([C]([C]O[C])[O])O[c][c]O[C];291.1258:[c][c]c([c])[C]1[C]([C](c2[c][c]c(c(c2O1)O[C])O[C])O[C])[O];292.1264:[c][c]c([c])[C]1[C]([C](c2[c][c]c(c(c2O1)O[C])O[C])O[C])[O];293.1068:[c]1[c]c([c]c(c1[O])O[C])[C]2[C]([C]([c]c([c]O[C])O2)O[C])[O];295.1188:[c]1[c]c([c]c(c1[O])O[C])[C]2[C]([C]([c]c([c]O[C])O2)O[C])[O];305.1055:[c]1[c]c([c]c(c1[O])O[C])[C]([C][O])Oc2[c][c][c]c(c2O[C])[O];307.1581:[c]1[c]c([C]([C]([C]c([c])[c][c]O[C])[O])O[C])[c]c(c1O[C])O[C];309.1361:[c]1[c]c2[C]([C]([C]([c][c][c]O[C])Oc2c(c1O[C])O[C])[O])O[C];317.1422:[c]1[c]c([c]c(c1[O])O[C])[C][C]([C](c2[c][c][c]c([c]2)O[C])O[C])[O];318.145:[c]1[c]c([c]c(c1[O])O[C])[C][C]([C](c2[c][c][c]c([c]2)O[C])O[C])[O];319.1196:[c]1[c]c([c]c(c1[O])O[C])[C]([C][O])Oc2[c][c][c]c(c2O[C])O[C];322.1386:[c]1[c]c2[C]([C]([C](c([c])[c][c]O[C])Oc2c(c1O[C])O[C])[O])O[C];335.1526:[c][c]c([c][c]O[C])[C]1[C]([C](c2[c][c]c(c(c2O1)O[C])O[C])O[C])[O];336.1559:[c]1[c]c([C]([C]([C][c][c]c(c([c])[O])O[C])[O])O[C])[c]c(c1O[C])O[C] 362.136553044 CNP0285847 C19H22O7 87.0442:[C4H7O2]+;149.0584:[C9H7O2+H]+H+;225.0795:[C11H12O5]+H+;243.0673:[C14H12O4-H]+;247.1012:[C14H14O4]+H+;256.0619:[C15H12O4]+;257.0817:[C15H12O4]+H+;259.0488:[C14H13O5-2H]+;259.0996:[C15H12O4+2H]+H+;263.1314:[C15H17O4+H]+H+;264.1341:[C15H17O4+2H]+H+;273.1154:[C16H14O4+2H]+H+;274.073:[C15H13O5]+H+;274.1198:[C16H16O4+H]+H+;275.0946:[C15H13O5+H]+H+;277.1104:[C15H17O5]+;279.0909:[C14H14O6]+H+;283.1224:[C14H17O6+H]+H+;291.1258:[C16H18O5]+H+;292.1264:[C16H18O5+H]+H+;293.1068:[C15H17O6]+;295.1188:[C15H17O6+H]+H+;305.1055:[C16H15O6+H]+H+;307.1581:[C17H20O5+2H]+H+;309.1361:[C16H19O6+H]+H+;317.1422:[C18H19O5+H]+H+;318.145:[C18H19O5+2H]+H+;319.1196:[C17H18O6]+H+;322.1386:[C17H20O6+H]+H+;335.1526:[C18H21O6+H]+H+;336.1559:[C18H21O6+2H]+H+ UHFFFAOYSA IPCUWVNNQQKAPJ 449.4411387159907 87.0442_7.0;149.0584_7.8;225.0795_7.5;243.0673_6.8;247.1012_10.0;256.0619_12.8;257.0817_23.8;259.0488_7.3;259.0996_7.6;263.1314_174.4;264.1341_13.5;273.1154_50.7;274.073_25.4;274.1198_7.8;275.0946_39.6;277.1104_25.4;279.0909_10.6;283.1224_6.5;291.1258_65.0;292.1264_7.9;293.1068_34.9;295.1188_17.4;305.1055_15.7;307.1581_12.1;309.1361_66.6;317.1422_253.7;318.145_34.9;319.1196_15.5;322.1386_7.1;335.1526_999.0;336.1559_174.4 31 74 977 977_CNP0285847 0.6760040246709519 0.6097078899631162 InChI=1S/C19H22O7/c1-22-14-8-12(17(23-2)15(21)19(14)25-4)11-7-10-5-6-13(20)18(24-3)16(10)26-9-11/h5-6,8,11,20-21H,7,9H2,1-4H3 1224.0;1324.0;2144.0;808.0;808.0;1684.0;1224.0;1784.0;1684.0;1784.0;1584.0;2044.0;2144.0;1584.0;1584.0;1684.0;1324.0;1224.0;2120.0;2020.0;1224.0;1324.0;1584.0;1784.0;1324.0;2144.0;1324.0;2648.0;2120.0;1180.0;1280.0;920.0;1324.0 2 87.0442:[c]([c]O[C])O[C];149.0584:[c]1[c]c2[C][C][C]Oc2[c]c1[O];225.0795:[C]([C][O])c1[c]c(c(c(c1O[C])[O])O[C])O[C];243.0673:[c]1[c]c2[C][C]([C]Oc2c(c1[O])O[C])c([c])[c][c][O];247.1012:[c]1[c]c2[C][C]([C]Oc2c(c1[O])O[C])c([c])[c]O[C];256.0619:[c][c]c1[C][C]([C]O[c]1)c2[c][c]c(c(c2O[C])[O])O[C];257.0817:[c][c]c1[C][C]([C]O[c]1)c2[c][c]c(c(c2O[C])[O])O[C];259.0488:[c]1[c]c2[C][C]([C]Oc2c(c1[O])O[C])c([c])c([c][O])[O];259.0996:c1([c])[C][C]([C]O[c]1)c2[c]c(c([c]c2O[C])O[C])O[C];263.1314:c([c])([C][C]([C])c1[c]c(c(c(c1O[C])[O])O[C])O[C])[c];264.1341:c([c])([C][C]([C])c1[c]c(c(c(c1O[C])[O])O[C])O[C])[c];273.1154:[c][c]c1[C][C]([C]O[c]1)c2[c]c(c([c]c2O[C])O[C])O[C];274.073:[c]1[c]c2[C][C]([C]Oc2c(c1[O])O[C])[c][c]c([c]O[C])[O];274.1198:[c][c]c1[C][C]([C]O[c]1)c2[c]c(c([c]c2O[C])O[C])O[C];275.0946:[c]1[c]c2[C][C]([C]Oc2c(c1[O])O[C])c([c])c([c][O])O[C];277.1104:c1([c])[C][C]([C]O[c]1)c2[c]c(c(c(c2O[C])[O])O[C])O[C];279.0909:[C]([C]O[c][c]O[C])c1[c]c(c(c(c1O[C])[O])O[C])O[C];283.1224:[C]([C]O[c][c]O[C])c1[c]c(c(c(c1O[C])[O])O[C])O[C];291.1258:[c][c]c1[C][C]([C]O[c]1)c2[c]c(c(c(c2O[C])[O])O[C])O[C];292.1264:[c][c]c1[C][C]([C]O[c]1)c2[c]c(c(c(c2O[C])[O])O[C])O[C];293.1068:[c]1[C][C]([C]Oc1[c]O[C])c2[c]c(c(c(c2O[C])[O])O[C])[O];295.1188:[c]1[C][C]([C]Oc1[c]O[C])c2[c]c(c(c(c2O[C])[O])O[C])[O];305.1055:[c]1[c]c2[C][C]([C]Oc2c(c1[O])O[C])[c]c(c([c]O[C])[O])O[C];307.1581:c([c])([C][C]([C])c1[c]c(c(c(c1O[C])[O])O[C])O[C])[c][c]O[C];309.1361:[c]1[C][C]([C]Oc1[c]O[C])c2[c]c(c(c(c2O[C])[O])O[C])O[C];310.144:[c]1[C][C]([C]Oc1c([c][O])O[C])c([c]c([c]O[C])O[C])[c]O[C];313.1323:[C]([C]O[c]c([c][O])O[C])c1[c]c(c(c(c1O[C])[O])O[C])O[C];317.1422:[c]1[c]c([C][C]([C])c2[c][c]c(c(c2O[C])[O])O[C])[c]c(c1[O])O[C];318.145:[c]1[c]c([C][C]([C])c2[c][c]c(c(c2O[C])[O])O[C])[c]c(c1[O])O[C];319.1196:[c]1[c]c2[C][C]([C]Oc2c(c1[O])O[C])c3[c][c]c(c(c3[O])[O])O[C];322.1386:c1([c])[C][C]([C]Oc1[c]O[C])c2[c]c(c(c(c2O[C])[O])O[C])O[C];335.1526:[c][c]c1[C][C]([C]Oc1[c]O[C])c2[c]c(c(c(c2O[C])[O])O[C])O[C];336.1559:[c]([C][C]([C])c1[c]c(c(c(c1O[C])[O])O[C])O[C])[c]c(c([c])[O])O[C] 362.136553044 CNP0201239 C19H22O7 87.0442:[C4H6O2]+H+;149.0584:[C9H7O2+H]+H+;225.0795:[C11H14O5-H]+;243.0673:[C14H12O4-H]+;247.1012:[C14H15O4]+;256.0619:[C15H14O4-2H]+;257.0817:[C15H14O4-H]+;259.0488:[C14H13O5-2H]+;259.0996:[C15H15O4]+;263.1314:[C15H17O4+H]+H+;264.1341:[C15H17O4+2H]+H+;273.1154:[C16H16O4]+H+;274.073:[C15H14O5]+;274.1198:[C16H16O4+H]+H+;275.0946:[C15H16O5-H]+;277.1104:[C15H17O5]+;279.0909:[C14H17O6-2H]+;283.1224:[C14H17O6+H]+H+;291.1258:[C16H18O5]+H+;292.1264:[C16H18O5+H]+H+;293.1068:[C15H16O6]+H+;295.1188:[C15H16O6+2H]+H+;305.1055:[C16H18O6-H]+;307.1581:[C17H20O5+2H]+H+;309.1361:[C16H19O6+H]+H+;310.144:[C16H19O6+2H]+H+;313.1323:[C15H18O7+2H]+H+;317.1422:[C18H19O5+H]+H+;318.145:[C18H19O5+2H]+H+;319.1196:[C17H16O6+2H]+H+;322.1386:[C17H20O6+H]+H+;335.1526:[C18H21O6+H]+H+;336.1559:[C18H21O6+2H]+H+ UHFFFAOYSA WLBRDEZXTKMHFM 447.44530691607787 87.0442_7.0;149.0584_7.8;225.0795_7.5;243.0673_6.8;247.1012_10.0;256.0619_12.8;257.0817_23.8;259.0488_7.3;259.0996_7.6;263.1314_174.4;264.1341_13.5;273.1154_50.7;274.073_25.4;274.1198_7.8;275.0946_39.6;277.1104_25.4;279.0909_10.6;283.1224_6.5;291.1258_65.0;292.1264_7.9;293.1068_34.9;295.1188_17.4;305.1055_15.7;307.1581_12.1;309.1361_66.6;310.144_6.5;313.1323_13.3;317.1422_253.7;318.145_34.9;319.1196_15.5;322.1386_7.1;335.1526_999.0;336.1559_174.4 33 74 977 977_CNP0201239 0.6729140581168233 0.5995233358900887 InChI=1S/C20H18N4O3/c25-18(22-13-6-5-12-9-10-21-17(12)11-13)8-7-16-20(27)23-15-4-2-1-3-14(15)19(26)24-16/h1-6,9-11,16,21H,7-8H2,(H,22,25)(H,23,27)(H,24,26) 1061.0;1466.0;2344.0;2242.0;1730.0;2385.0;961.0;1786.0;970.0;1070.0;1784.0;1684.0;2242.0;610.0;710.0;2242.0;305.0;1421.0;2648.0;1324.0;1224.0;961.0;1061.0;1584.0;1324.0;2077.0;1584.0;1784.0;1224.0;1584.0;1785.0;2077.0;2343.0;2241.0;1521.0;653.0;2243.0 2 87.0442:[C]([C])(C(=[N])[O])[N];91.054:[c]1[c]c([c])[c][c][c]1;113.0748:[C]([C][C][N])C(=N[c])[O];149.0584:[c]1[c][c]c(c([c]1)N=[C][O])[C][O];221.0482:[c]1[c]c2[c][c]nc2[c]c1N=[C][C][C][C]([C][O])[N];225.0795:[c]1[c]c2[c][c]nc2[c]c1N=[C][C][C][C]C(=[N])[O];227.1099:[c]1[c]c2[c][c]nc2[c]c1N=[C][C][C][C]C(=[N])[O];238.0512:[c]1[c][c]c2c([c]1)N=C([C]([C][C][C]=N[c])N=C2[O])[O];239.0628:[c]1[c][c]c2c([c]1)N=C([C]([C][C][C]=N[c])N=C2[O])[O];243.0673:[c]1[c][c]c([c][c]1)C(=N[C]([C][C]C(=N[c])[O])[C][O])[O];243.0893:[c]1[c]c2[c][c]nc2[c]c1N=C([C][C][C]C(=[N])[O])[O];245.1204:[c]1[c]c2[c][c]nc2[c]c1N=C([C][C][C]C(=[N])[O])[O];246.1242:[C]([C][C](C(=[N])[O])[N])C(=Nc([c])[c]c1[c][c][c]n1)[O];247.1012:[c]1[c][c]c2c([c]1)N=C([C]([C][C]C(=[N])[O])N=C2[O])[O];255.1055:[c]1[c]c2[c][c]nc2[c]c1N=[C][C][C][C]([C][O])N=[C][O];256.0619:[c]([c])c1c([c])C(=N[C]([C][C]C(=N[c][c])[O])C(=N1)[O])[O];257.0817:[c]1[c][c]c2c([c]1)N=C([C]([C][C]C(=N[c])[O])N=C2[O])[O];259.0996:[c]1[c][c]c2c([c]1)N=C([C]([C][C]C(=N[c])[O])N=C2[O])[O];273.1154:[c]1[c]c2[c][c]nc2[c]c1N=C([C][C][C]([C][O])N=[C][O])[O];274.1198:[c]1[c]c2[c][c]nc2[c]c1N=C([C][C][C]([C][O])N=[C][O])[O];279.0909:[c]1[c][c]c2c([c]1)N=C([C]([C][C][C]=Nc([c][c])[c])N=C2[O])[O];283.0844:[c]1[c][c]c2c([c]1)N=C([C]([C][C]C(=Nc([c])[c])[O])N=C2[O])[O];283.1224:[c]1[c]c2[c][c]nc2[c]c1N=C([C][C][C]C(=N[c][c][c])[O])[O];293.1068:[c]1[c]c2[c][c]nc2[c]c1N=[C][C][C][C]3C(=N[c][c]C(=N3)[O])[O];295.1188:[c]1[c]c2[c][c]nc2[c]c1N=[C][C][C][C]3C(=N[c][c]C(=N3)[O])[O];297.0995:[c]1[c][c]c2c([c]1)N=C([C]([C][C]C(=Nc([c][c])[c])[O])N=C2[O])[O];305.1055:[c]1[c]c2[c][c]nc2[c]c1N=[C][C][C][C]3C(=N[c]c([c])C(=N3)[O])[O];306.1287:[c]1[c][c]c2c([c]1)N=C([C]([C][C][C]=Nc3[c][c][c][c][c]3)N=C2[O])[O];309.1361:[c]([c])c([c][c])N=C([C][C][C]C(=Nc1[c][c]c2[c][c]nc2[c]1)[O])[O];310.144:[c]1[c][c]c([c][c]1)C(=N[C]([C][C]C(=Nc2[c][c][c][c][c]2)[O])[C][O])[O];313.1323:[c]1[c]c2[c][c]nc2[c]c1N=C([C][C][C](C(=[N])[O])N=C([c][c])[O])[O];317.1422:[c]1[c][c][c]c([c]1)N=C([C]([C][C][C]=Nc2[c][c]c3[c][c]nc3[c]2)[N])[O];319.1196:[c]1[c][c][c]c([c]1)N=C([C][C][C]C(=Nc2[c][c]c3[c][c]nc3[c]2)[O])[O];322.1386:[c]1[c][c]c([c][c]1)C(=N[C]([C][C]C(=Nc2[c][c]c([c])[c][c]2)[O])[C][O])[O];335.1526:[c]1[c][c][c]c([c]1)N=C([C]([C][C]C(=Nc2[c][c]c3[c][c]nc3[c]2)[O])[N])[O];336.1559:[c]1[c][c]c([c][c]1)C(=N[C]([C][C]C(=Nc2[c][c]c([c][c])[c][c]2)[O])[C][O])[O];337.1541:[c]([c])[c]c([c])C(=N[C]([C][C]C(=Nc1[c][c]c2[c][c]nc2[c]1)[O])[C][O])[O] 362.137890436 CNP0248261 C20H18N4O3 87.0442:[C3H4N2O+2H]+H+;91.054:[C7H4+2H]+H+;113.0748:[C5H6N2O+2H]+H+;149.0584:[C8H6NO2]+H+;221.0482:[C13H9N3O-2H]+;225.0795:[C13H11N3O]+;227.1099:[C13H11N3O+H]+H+;238.0512:[C13H10N3O2-2H]+;239.0628:[C13H10N3O2-H]+;243.0673:[C13H12N2O3-H]+;243.0893:[C13H13N3O2]+;245.1204:[C13H13N3O2+H]+H+;246.1242:[C12H12N4O2+H]+H+;247.1012:[C12H12N3O3]+H+;255.1055:[C14H11N3O2+H]+H+;256.0619:[C13H12N3O3-2H]+;257.0817:[C13H12N3O3-H]+;259.0996:[C13H12N3O3]+H+;273.1154:[C14H14N3O3]+H+;274.1198:[C14H14N3O3+H]+H+;279.0909:[C16H13N3O2]+;283.0844:[C15H14N3O3-H]+;283.1224:[C16H14N3O2+2H]+H+;293.1068:[C16H12N4O2]+H+;295.1188:[C16H12N4O2+2H]+H+;297.0995:[C16H15N3O3]+;305.1055:[C17H13N4O2]+;306.1287:[C18H13N3O2+2H]+H+;309.1361:[C18H16N3O2+2H]+H+;310.144:[C18H15N2O3+2H]+H+;313.1323:[C16H15N4O3+H]+H+;317.1422:[C19H14N4O+2H]+H+;319.1196:[C19H17N3O2]+;322.1386:[C19H16N2O3+H]+H+;335.1526:[C19H17N4O2+H]+H+;336.1559:[C20H17N2O3+2H]+H+;337.1541:[C19H17N3O3+H]+H+ UHFFFAOYSA WCKWZHSYASXIFF 439.9711852948456 87.0442_7.0;91.054_9.2;113.0748_6.5;149.0584_7.8;221.0482_13.8;225.0795_7.5;227.1099_17.4;238.0512_25.4;239.0628_7.1;243.0673_6.8;243.0893_6.3;245.1204_126.9;246.1242_17.4;247.1012_10.0;255.1055_14.0;256.0619_12.8;257.0817_23.8;259.0996_7.6;273.1154_50.7;274.1198_7.8;279.0909_10.6;283.0844_7.0;283.1224_6.5;293.1068_34.9;295.1188_17.4;297.0995_15.1;305.1055_15.7;306.1287_7.5;309.1361_66.6;310.144_6.5;313.1323_13.3;317.1422_253.7;319.1196_15.5;322.1386_7.1;335.1526_999.0;336.1559_174.4;337.1541_17.4 37 74 977 977_CNP0248261 0.6651847811690299 0.5995233358900887 InChI=1S/C20H18N4O3/c25-18(22-15-7-3-6-14-12(15)10-11-21-14)9-8-17-20(27)23-16-5-2-1-4-13(16)19(26)24-17/h1-7,10-11,17,21H,8-9H2,(H,22,25)(H,23,27)(H,24,26) 1061.0;1466.0;2344.0;2242.0;1730.0;2385.0;961.0;1786.0;970.0;1070.0;1784.0;1684.0;2242.0;610.0;710.0;2242.0;305.0;1421.0;2648.0;1324.0;1224.0;961.0;1061.0;1584.0;1324.0;2077.0;1584.0;1784.0;1224.0;1584.0;1785.0;2077.0;2343.0;2241.0;1521.0;653.0;2243.0 2 87.0442:[C]([C])(C(=[N])[O])[N];91.054:[c]1[c][c][c]c([c])[c]1;113.0748:[C]([C][C][N])C(=N[c])[O];149.0584:[c]1[c][c]c(c([c]1)N=[C][O])[C][O];221.0482:[c]1[c][c]c(c2[c][c]nc12)N=[C][C][C][C]([C][O])[N];225.0795:[c]1[c][c]c(c2[c][c]nc12)N=[C][C][C][C]C(=[N])[O];227.1099:[c]1[c][c]c(c2[c][c]nc12)N=[C][C][C][C]C(=[N])[O];238.0512:[c]1[c][c]c2c([c]1)N=C([C]([C][C][C]=N[c])N=C2[O])[O];239.0628:[c]1[c][c]c2c([c]1)N=C([C]([C][C][C]=N[c])N=C2[O])[O];243.0673:[c]1[c][c]c([c][c]1)C(=N[C]([C][C]C(=N[c])[O])[C][O])[O];243.0893:[c]1[c][c]c(c2[c][c]nc12)N=C([C][C][C]C(=[N])[O])[O];245.1204:[c]1[c][c]c(c2[c][c]nc12)N=C([C][C][C]C(=[N])[O])[O];246.1242:[C]([C][C](C(=[N])[O])[N])C(=Nc([c])c1[c][c]nc1[c])[O];247.1012:[c]1[c][c]c2c([c]1)N=C([C]([C][C]C(=[N])[O])N=C2[O])[O];255.1055:[c]1[c][c]c(c2[c][c]nc12)N=[C][C][C][C]([C][O])N=[C][O];256.0619:[c]([c])c1c([c])C(=N[C]([C][C]C(=N[c][c])[O])C(=N1)[O])[O];257.0817:[c]1[c][c]c2c([c]1)N=C([C]([C][C]C(=N[c])[O])N=C2[O])[O];259.0996:[c]1[c][c]c2c([c]1)N=C([C]([C][C]C(=N[c])[O])N=C2[O])[O];273.1154:[c]1[c][c]c(c2[c][c]nc12)N=C([C][C][C]([C][O])N=[C][O])[O];274.1198:[c]1[c][c]c(c2[c][c]nc12)N=C([C][C][C]([C][O])N=[C][O])[O];279.0909:[c]1[c][c]c2c([c]1)N=C([C]([C][C][C]=N[c][c][c][c])N=C2[O])[O];283.0844:[c]1[c][c]c2c([c]1)N=C([C]([C][C]C(=N[c][c][c])[O])N=C2[O])[O];283.1224:[c]1[c][c]c(c2[c][c]nc12)N=C([C][C][C]C(=N[c][c][c])[O])[O];293.1068:[c]1[c][c]c(c2[c][c]nc12)N=[C][C][C][C]3C(=N[c][c]C(=N3)[O])[O];295.1188:[c]1[c][c]c(c2[c][c]nc12)N=[C][C][C][C]3C(=N[c][c]C(=N3)[O])[O];297.0995:[c]1[c][c]c2c([c]1)N=C([C]([C][C]C(=N[c][c][c][c])[O])N=C2[O])[O];305.1055:[c]1[c][c]c(c2[c][c]nc12)N=[C][C][C][C]3C(=N[c]c([c])C(=N3)[O])[O];306.1287:[c]1[c][c]c2c([c]1)N=C([C]([C][C][C]=Nc3[c][c][c][c][c]3)N=C2[O])[O];309.1361:[c]([c])c([c][c])N=C([C][C][C]C(=Nc1[c][c][c]c2c1[c][c]n2)[O])[O];310.144:[c]1[c][c]c([c][c]1)C(=N[C]([C][C]C(=Nc2[c][c][c][c][c]2)[O])[C][O])[O];313.1323:[c]1[c][c]c(c2[c][c]nc12)N=C([C][C][C](C(=[N])[O])N=C([c][c])[O])[O];317.1422:[c]1[c][c][c]c([c]1)N=C([C]([C][C][C]=Nc2[c][c][c]c3c2[c][c]n3)[N])[O];319.1196:[c]1[c][c][c]c([c]1)N=C([C][C][C]C(=Nc2[c][c][c]c3c2[c][c]n3)[O])[O];322.1386:[c]1[c][c]c([c][c]1)C(=N[C]([C][C]C(=Nc2[c][c][c][c]c2[c])[O])[C][O])[O];335.1526:[c]1[c][c][c]c([c]1)N=C([C]([C][C]C(=Nc2[c][c][c]c3c2[c][c]n3)[O])[N])[O];336.1559:[c]1[c][c]c([c][c]1)C(=N[C]([C][C]C(=Nc2[c][c][c][c]c2[c][c])[O])[C][O])[O];337.1541:[c]([c])[c]c([c])C(=N[C]([C][C]C(=Nc1[c][c][c]c2c1[c][c]n2)[O])[C][O])[O] 362.137890436 CNP0334826 C20H18N4O3 87.0442:[C3H4N2O+2H]+H+;91.054:[C7H4+2H]+H+;113.0748:[C5H6N2O+2H]+H+;149.0584:[C8H6NO2]+H+;221.0482:[C13H9N3O-2H]+;225.0795:[C13H11N3O]+;227.1099:[C13H11N3O+H]+H+;238.0512:[C13H10N3O2-2H]+;239.0628:[C13H10N3O2-H]+;243.0673:[C13H12N2O3-H]+;243.0893:[C13H13N3O2]+;245.1204:[C13H13N3O2+H]+H+;246.1242:[C12H12N4O2+H]+H+;247.1012:[C12H12N3O3]+H+;255.1055:[C14H11N3O2+H]+H+;256.0619:[C13H12N3O3-2H]+;257.0817:[C13H12N3O3-H]+;259.0996:[C13H12N3O3]+H+;273.1154:[C14H14N3O3]+H+;274.1198:[C14H14N3O3+H]+H+;279.0909:[C16H13N3O2]+;283.0844:[C15H14N3O3-H]+;283.1224:[C16H14N3O2+2H]+H+;293.1068:[C16H12N4O2]+H+;295.1188:[C16H12N4O2+2H]+H+;297.0995:[C16H15N3O3]+;305.1055:[C17H13N4O2]+;306.1287:[C18H13N3O2+2H]+H+;309.1361:[C18H16N3O2+2H]+H+;310.144:[C18H15N2O3+2H]+H+;313.1323:[C16H15N4O3+H]+H+;317.1422:[C19H14N4O+2H]+H+;319.1196:[C19H17N3O2]+;322.1386:[C19H16N2O3+H]+H+;335.1526:[C19H17N4O2+H]+H+;336.1559:[C20H17N2O3+2H]+H+;337.1541:[C19H17N3O3+H]+H+ UHFFFAOYSA VKJIBWZBKWQHSK 439.9711852948456 87.0442_7.0;91.054_9.2;113.0748_6.5;149.0584_7.8;221.0482_13.8;225.0795_7.5;227.1099_17.4;238.0512_25.4;239.0628_7.1;243.0673_6.8;243.0893_6.3;245.1204_126.9;246.1242_17.4;247.1012_10.0;255.1055_14.0;256.0619_12.8;257.0817_23.8;259.0996_7.6;273.1154_50.7;274.1198_7.8;279.0909_10.6;283.0844_7.0;283.1224_6.5;293.1068_34.9;295.1188_17.4;297.0995_15.1;305.1055_15.7;306.1287_7.5;309.1361_66.6;310.144_6.5;313.1323_13.3;317.1422_253.7;319.1196_15.5;322.1386_7.1;335.1526_999.0;336.1559_174.4;337.1541_17.4 37 74 977 977_CNP0334826 0.6648008353496973 0.594763875501868 InChI=1S/C19H23ClN2O3/c20-15-4-1-3-14(7-15)10-22-12-19(8-17(23)18(24)9-19)13-25-16-5-2-6-21-11-16/h1-7,11,17-18,22-24H,8-10,12-13H2 796.0;643.0;1920.0;1044.0;1244.0;1244.0;1144.0;1784.0;1244.0;1584.0;1584.0;1684.0;348.0;1784.0;1684.0;1584.0;1224.0;1224.0;1256.0;1684.0;696.0;1784.0;696.0;1920.0;1584.0;1234.0;1134.0;460.0;1224.0;2020.0;1324.0;2120.0;1684.0;2020.0;1224.0;1663.0;1563.0;1563.0;1663.0;1584.0;1684.0;898.0;2120.0;698.0;2648.0;696.0;2120.0;338.0;1325.0 2 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362.136553044 CNP0197133 C19H22O7 87.0442:[C4H7O2]+;149.0584:[C9H9O2]+;225.0795:[C11H14O5-H]+;243.0673:[C14H13O4-2H]+;247.1012:[C14H14O4]+H+;257.0817:[C15H15O4-2H]+;259.0996:[C15H15O4]+;263.1314:[C15H16O4+2H]+H+;264.1341:[C15H18O4+H]+H+;273.1154:[C16H17O4]+;274.073:[C15H14O5]+;274.1198:[C16H17O4]+H+;275.0946:[C15H15O5]+;277.1104:[C15H17O5]+;289.149:[C17H18O4+2H]+H+;291.1258:[C16H19O5]+;291.1659:[C17H20O4+2H]+H+;292.1264:[C16H19O5]+H+;293.1068:[C15H16O6]+H+;295.1188:[C15H16O6+2H]+H+;305.1055:[C16H15O6+H]+H+;307.1581:[C17H20O5+2H]+H+;309.1361:[C16H19O6+H]+H+;310.144:[C16H19O6+2H]+H+;317.1422:[C18H19O5+H]+H+;318.145:[C18H19O5+2H]+H+;319.1196:[C17H18O6]+H+;322.1386:[C17H20O6+H]+H+;335.1526:[C18H21O6+H]+H+;336.1559:[C18H21O6+2H]+H+ UHFFFAOYSA ZDLBOZNAOGGREF 436.0424923446968 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87.0442:[C]1([C]O[C][C]1)[O];149.0584:[c]1[c]c([c]c([c]1)O[C])[C][C][O];225.0795:[c]1[c]c([c]c(c1[O])[O])[C]([C]2[C][C]([C]O2)[O])[O];243.0673:[c]1[c]c([c][c]c1[O])[C]([C]2[C](c([c])[c])[C]([C]O2)[O])[O];247.1012:[c]1[c]c([c]c([c]1)O[C])[C]([C]2[C]([c][c])[C]([C]O2)[O])[O];256.0619:[c][c]c([c])[C]1[C]([C]O[C]1[C](c2[c][c]c([c][c]2)[O])[O])[O];257.0817:[c][c]c([c])[C]1[C]([C]O[C]1[C](c2[c][c]c([c][c]2)[O])[O])[O];259.0996:[c]1[c]c([c]c([c]1)O[C])[C]([C]2[C](c([c])[c])[C]([C]O2)[O])[O];263.1314:[c]1[c]c([c]c(c1[O])O[C])[C]([C][C](c([c])[c])[C]([C])[O])[O];264.1341:[c]1[c]c([c]c(c1[O])O[C])[C]([C][C](c([c])[c])[C]([C])[O])[O];273.1154:[c][c]c([c])[C]1[C]([C]O[C]1[C](c2[c][c][c]c([c]2)O[C])[O])[O];274.073:[c]([c][c][C]1[C]([C]O[C]1[C](c2[c][c]c([c][c]2)[O])[O])[O])[c][O];274.1198:[c][c]c([c])[C]1[C]([C]O[C]1[C](c2[c][c][c]c([c]2)O[C])[O])[O];275.0946:[c]1[c]c([c]c(c1[O])O[C])[C]([C]2[C]([c][c][c])[C]([C]O2)[O])[O];277.1104:[c]1[c]c([c]c(c1[O])O[C])[C]([C]2[C](c([c])[c])[C]([C]O2)[O])[O];283.0844:[c]1[c]c([c]c([c]1)O[C])[C][C][C](c2[c][c]c(c([c]2)O[C])[O])[O];291.1258:[c][c]c([c])[C]1[C]([C]O[C]1[C](c2[c][c]c(c([c]2)O[C])[O])[O])[O];292.1264:[c][c]c([c])[C]1[C]([C]O[C]1[C](c2[c][c]c(c([c]2)O[C])[O])[O])[O];293.1068:[c]1[c]c([c]c(c1[O])O[C])[C]([C]2[C]([c][c][c][O])[C]([C]O2)[O])[O];295.1188:[c]1[c]c([c]c(c1[O])O[C])[C]([C]2[C]([c][c][c][O])[C]([C]O2)[O])[O];305.1055:[c]1[c]c([c]c(c1[O])[O])[C][C]([C](c2[c][c]c(c([c]2)O[C])[O])[O])[O];307.1581:[c]1[c]c([c]c(c1[O])O[C])[C]([C][C](c([c])[c][c]O[C])[C]([C])[O])[O];309.1361:[c]1[c]c([c]c(c1[O])O[C])[C]([C]2[C]([c][c][c]O[C])[C]([C]O2)[O])[O];310.144:[c][c]c([c][c]O[C])[C]([C]1[C]([c][c]c([c][O])O[C])[C]([C]O1)[O])[O];317.1422:[c]1[c]c([c][c]c1[O])[C]([C]([C])[O])[C][C](c2[c][c]c(c([c]2)O[C])[O])[O];318.145:[c]1[c]c([c][c]c1[O])[C]([C]([C])[O])[C][C](c2[c][c]c(c([c]2)O[C])[O])[O];319.1196:[c]1[c]c([c]c(c1[O])O[C])[C][C]([C](c2[c][c]c(c([c]2)O[C])[O])[O])[O];322.1386:[c]1[c]c([c]c(c1[O])O[C])[C]([C]2[C](c([c])[c][c]O[C])[C]([C]O2)[O])[O];335.1526:[c][c]c([c][c]O[C])[C]1[C]([C]O[C]1[C](c2[c][c]c(c([c]2)O[C])[O])[O])[O];336.1559:[c]1[c]c([c]c(c1[O])O[C])[C]([C][C]([c][c]c(c([c])[O])O[C])[C]([C])[O])[O] 362.136553044 CNP0267299 C19H22O7 87.0442:[C4H6O2]+H+;149.0584:[C9H8O2]+H+;225.0795:[C11H12O5]+H+;243.0673:[C14H13O4-2H]+;247.1012:[C14H14O4]+H+;256.0619:[C15H14O4-2H]+;257.0817:[C15H14O4-H]+;259.0996:[C15H15O4]+;263.1314:[C15H17O4+H]+H+;264.1341:[C15H17O4+2H]+H+;273.1154:[C16H16O4]+H+;274.073:[C15H14O5]+;274.1198:[C16H16O4+H]+H+;275.0946:[C15H15O5]+;277.1104:[C15H17O5]+;283.0844:[C17H14O4]+H+;291.1258:[C16H18O5]+H+;292.1264:[C16H18O5+H]+H+;293.1068:[C15H16O6]+H+;295.1188:[C15H16O6+2H]+H+;305.1055:[C16H15O6+H]+H+;307.1581:[C17H20O5+2H]+H+;309.1361:[C16H19O6+H]+H+;310.144:[C16H19O6+2H]+H+;317.1422:[C18H19O5+H]+H+;318.145:[C18H19O5+2H]+H+;319.1196:[C17H18O6]+H+;322.1386:[C17H20O6+H]+H+;335.1526:[C18H21O6+H]+H+;336.1559:[C18H21O6+2H]+H+ UHFFFAOYSA VMDUTECRPCIIII 434.57775387677793 87.0442_7.0;149.0584_7.8;225.0795_7.5;243.0673_6.8;247.1012_10.0;256.0619_12.8;257.0817_23.8;259.0996_7.6;263.1314_174.4;264.1341_13.5;273.1154_50.7;274.073_25.4;274.1198_7.8;275.0946_39.6;277.1104_25.4;283.0844_7.0;291.1258_65.0;292.1264_7.9;293.1068_34.9;295.1188_17.4;305.1055_15.7;307.1581_12.1;309.1361_66.6;310.144_6.5;317.1422_253.7;318.145_34.9;319.1196_15.5;322.1386_7.1;335.1526_999.0;336.1559_174.4 30 74 977 977_CNP0267299 0.6681058415486814 0.5886929738965809 InChI=1S/C19H22O7/c1-22-14-6-5-12(15(21)18(14)24-3)11-7-10-8-13(20)17(23-2)19(25-4)16(10)26-9-11/h5-6,8,11,20-21H,7,9H2,1-4H3 1224.0;1324.0;2144.0;1056.0;1684.0;1224.0;1784.0;1684.0;1784.0;1584.0;2044.0;2144.0;1584.0;1584.0;1684.0;1324.0;1224.0;1584.0;1224.0;1324.0;1224.0;1324.0;1324.0;2144.0;2184.0;2284.0;1180.0;1280.0;920.0;1324.0 2 87.0442:[c]([c]O[C])O[C];149.0584:[c]1[c]c([C][C])c(c([c]1)O[C])[O];243.0673:[c][c]c([C]1[C]c2[c]c([c]c(c2O[C]1)O[C])[O])[c][O];247.1012:[c]1[c]c([C]2[C]c([c])[c]O[C]2)c(c(c1O[C])O[C])[O];256.0619:[c]1[c]c([C]2[C]c([c])c([c]O[C])O[C]2)c(c([c]1)O[C])[O];257.0817:[c]1[c]c([C]2[C]c([c])c([c]O[C])O[C]2)c(c([c]1)O[C])[O];259.0488:c12[C][C]([C]Oc1c([c]c([c]2)[O])O[C])[c]c([c]O[C])[O];259.0996:[c]1[c]c([C]2[C][c]c([c]O[C])O[C]2)[c]c(c1O[C])O[C];263.1314:[c]1[c]c([C]([C][c][c][c]O[C])[C])c(c(c1O[C])O[C])[O];264.1341:[c]1[c]c([C]([C][c][c][c]O[C])[C])c(c(c1O[C])O[C])[O];273.1154:[c]1[c]c([C]2[C]c([c])c([c]O[C])O[C]2)[c]c(c1O[C])O[C];274.073:c12[C][C]([C]Oc1c([c]c([c]2)[O])O[C])c([c])c([c]O[C])[O];274.1198:[c]1[c]c([C]2[C]c([c])c([c]O[C])O[C]2)[c]c(c1O[C])O[C];275.0946:[c][c]c([C]1[C]c2[c]c(c(c(c2O[C]1)O[C])O[C])[O])[c][O];277.1104:[c]1[c]c([C]2[C][c]c([c]O[C])O[C]2)c(c(c1O[C])O[C])[O];279.0909:c12[C][C]([C]Oc1c(c(c([c]2)[O])[O])O[C])[c]c([c]O[C])[O];291.1258:[c]1[c]c([C]2[C]c([c])c([c]O[C])O[C]2)c(c(c1O[C])O[C])[O];292.1264:[c]1[c]c([C]2[C]c([c])c([c]O[C])O[C]2)c(c(c1O[C])O[C])[O];293.1068:c12[C][C]([C]Oc1c(c(c([c]2)[O])O[C])O[C])[c]c([c]O[C])[O];295.1188:c12[C][C]([C]Oc1c(c(c([c]2)[O])O[C])O[C])[c]c([c]O[C])[O];305.1055:c12[C][C]([C]Oc1c(c(c([c]2)[O])O[C])O[C])c([c])c([c]O[C])[O];307.1581:[c]1[c]c([C]([C][c][c]c([c]O[C])O[C])[C])c(c(c1O[C])O[C])[O];309.1361:[C]([C])([C]O[c]c([c]O[C])O[C])c([c])c(c(c([c])O[C])O[C])[O];310.144:[C]([C])([C]O[c]c([c]O[C])O[C])c([c])c(c(c([c])O[C])O[C])[O];317.1422:[c]1[c]c([C]([C]c2[c]c(c(c([c]2)O[C])O[C])[O])[C])c(c([c]1)O[C])[O];318.145:[c]1[c]c([C]([C]c2[c]c(c(c([c]2)O[C])O[C])[O])[C])c(c([c]1)O[C])[O];319.1196:[c]1[c]c([C]2[C]c3[c]c(c(c(c3O[C]2)O[C])[O])[O])c(c([c]1)O[C])[O];322.1386:[c]1[c]c([C]2[C][c]c(c([c]O[C])O[C])O[C]2)c(c(c1O[C])O[C])[O];335.1526:[c]1[c]c([C]2[C]c([c])c(c([c]O[C])O[C])O[C]2)c(c(c1O[C])O[C])[O];336.1559:c1([C][C]([C])[c]c(c(c([c])O[C])O[C])[O])[c]c(c(c([c]1)O[C])O[C])[O] 362.136553044 CNP0416342 C19H22O7 87.0442:[C4H6O2]+H+;149.0584:[C9H8O2]+H+;243.0673:[C14H12O4-H]+;247.1012:[C14H15O4]+;256.0619:[C15H14O4-2H]+;257.0817:[C15H14O4-H]+;259.0488:[C14H13O5-2H]+;259.0996:[C15H15O4]+;263.1314:[C15H17O4+H]+H+;264.1341:[C15H17O4+2H]+H+;273.1154:[C16H16O4]+H+;274.073:[C15H14O5]+;274.1198:[C16H16O4+H]+H+;275.0946:[C15H16O5-H]+;277.1104:[C15H17O5]+;279.0909:[C14H14O6]+H+;291.1258:[C16H18O5]+H+;292.1264:[C16H18O5+H]+H+;293.1068:[C15H17O6]+;295.1188:[C15H17O6+H]+H+;305.1055:[C16H18O6-H]+;307.1581:[C17H20O5+2H]+H+;309.1361:[C16H20O6]+H+;310.144:[C16H20O6+H]+H+;317.1422:[C18H19O5+H]+H+;318.145:[C18H19O5+2H]+H+;319.1196:[C17H16O6+2H]+H+;322.1386:[C17H20O6+H]+H+;335.1526:[C18H21O6+H]+H+;336.1559:[C18H21O6+2H]+H+ UHFFFAOYSA BYLATFGKENNWEF 432.0231256978304 87.0442_7.0;149.0584_7.8;243.0673_6.8;247.1012_10.0;256.0619_12.8;257.0817_23.8;259.0488_7.3;259.0996_7.6;263.1314_174.4;264.1341_13.5;273.1154_50.7;274.073_25.4;274.1198_7.8;275.0946_39.6;277.1104_25.4;279.0909_10.6;291.1258_65.0;292.1264_7.9;293.1068_34.9;295.1188_17.4;305.1055_15.7;307.1581_12.1;309.1361_66.6;310.144_6.5;317.1422_253.7;318.145_34.9;319.1196_15.5;322.1386_7.1;335.1526_999.0;336.1559_174.4 30 74 977 977_CNP0416342 0.6610149093462302 0.583118733153991 InChI=1S/C20H18N4O3/c25-15-7-14(11-20-23-5-6-24-20)8-16(12-15)27-18-9-13(1-2-17(18)26)10-19-21-3-4-22-19/h1-9,12,25-26H,10-11H2,(H,21,22)(H,23,24) 1324.0;2552.0;1325.0;1586.0;1774.0;1674.0;1224.0;1224.0;1672.0;1224.0;2648.0;908.0;708.0;1674.0;2648.0;1674.0;1684.0;1784.0;2450.0;348.0;2450.0;1586.0;1686.0;2648.0;1324.0;2552.0;2650.0;1684.0;1784.0;1324.0;1324.0 2 149.0584:[c]1[c]c([c]c(c1[O])[O])[C][c][n];238.0512:[c]1[c][c][c]c(c1[O])Oc2[c]c([c]c([c]2)[O])[C][c][n];239.0628:[c]1[c][c][c]c(c1[O])Oc2[c]c([c]c([c]2)[O])[C][c][n];243.0673:[c]1[c]nc([C]c2[c]c([c]c([c]2)O[c]c([c])[O])[O])n1;243.0893:[c]1[c]nc([C]c2[c]c([c]c([c]2)O[c]c([c])[O])[O])n1;255.1055:[c]1[c]nc([C]c2[c]c([c]c([c]2)O[c][c]c([c])[C])[O])n1;257.0817:[c]1[c]nc([C]c2[c]c([c]c([c]2)Oc([c])c([c])[O])[O])n1;259.0996:[c]1[c]nc([C][c][c]c(c([c])[O])Oc([c])[c]c([c])[O])n1;275.0946:[c]1[c]c([c]c(c1[O])Oc2[c]c([c][c][c]2)[C]c3n[c][c]n3)[C];277.1104:[c]1[c]c([c]c(c1[O])Oc2[c]c([c][c][c]2)[C]c3n[c][c]n3)[C];279.0909:[c]1[c]c([c]c(c1[O])Oc2[c]c([c]c([c]2)[O])[C][c]n[c][c])[C];281.1418:[c][c]c([c][c]O[c][c][c][C]c1n[c][c]n1)[C]c2n[c][c]n2;283.1224:[c]1[c]c([c]c(c1[O])Oc2[c]c([c]c([c]2)[O])[C][c]n[c][c])[C];291.1258:[c]1[c]nc([C][c][c][c]Oc2[c]c([c][c][c]2)[C]c3n[c][c]n3)n1;292.1264:[c]1[c]nc([C][c][c][c]Oc2[c]c([c][c][c]2)[C]c3n[c][c]n3)n1;293.1068:[c]([c])n[c][C][c][c][c]Oc1[c]c([c]c([c]1)[O])[C]c2n[c][c]n2;295.1188:[c]1[c]c([c]c(c1[O])Oc2[c]c([c]c([c]2)[O])[C]c3n[c][c]n3)[C];297.0995:[c]1[c]nc([C]c2[c]c([c]c([c]2)Oc([c][c][C][c][n])[c][O])[O])n1;305.1055:[c]1[c]c([c]c(c1[O])Oc2[c]c([c][c][c]2)[C]c3n[c][c]n3)[C][c][n];306.1287:[c]1[c]c([c]c(c1[O])Oc2[c]c([c][c][c]2)[C]c3n[c][c]n3)[C][c][n];307.1581:[c][c]c([c][c]Oc([c]c([c])[C]c1n[c][c]n1)[c])[C]c2n[c][c]n2;309.1361:[c]1[c]nc([C][c][c][c]Oc2[c]c([c]c([c]2)[O])[C]c3n[c][c]n3)n1;310.144:[c]1[c]c([c]c(c1[O])Oc2[c]c([c]c([c]2)[O])[C][c][n])[C][c]n[c][c];313.1323:[c]1[c]nc([C]c2[c]c([c]c([c]2)Oc([c][c][C]c([n])[n])[c][O])[O])n1;317.1422:[c]1[c]c([c]c([c]1)Oc([c]c([c])[C]c2n[c][c]n2)[c])[C]c3n[c][c]n3;318.145:[c]1[c]c([c]c([c]1)Oc([c]c([c])[C]c2n[c][c]n2)[c])[C]c3n[c][c]n3;319.1196:[c]1[c]nc([C]c([c])[c][c]Oc2[c]c([c]c([c]2)[O])[C]c3n[c][c]n3)n1;322.1386:[c]1[c]nc([C]c([c])[c][c]Oc2[c]c([c]c([c]2)[O])[C]c3n[c][c]n3)n1;335.1526:[c]1[c]c([c]c(c1[O])Oc([c]c([c])[C]c2n[c][c]n2)[c])[C]c3n[c][c]n3;336.1559:[c]1[c]c([c]c(c1[O])Oc2[c]c([c]c([c]2)[O])[C][c]n[c][c])[C][c]n[c][c];337.1541:[c]1[c]c([c]c(c1[O])Oc2[c]c([c]c([c]2)[O])[C]c3n[c][c]n3)[C][c]n[c] 362.1378904360001 CNP0359700 C20H18N4O3 149.0584:[C8H6NO2]+H+;238.0512:[C14H10NO3-2H]+;239.0628:[C14H10NO3-H]+;243.0673:[C13H11N2O3]+;243.0893:[C13H11N2O3]+;255.1055:[C15H13N2O2+H]+H+;257.0817:[C14H12N2O3]+H+;259.0996:[C14H12N2O3+2H]+H+;275.0946:[C17H13N2O2-2H]+;277.1104:[C17H13N2O2]+;279.0909:[C17H14NO3-H]+;281.1418:[C16H14N4O+2H]+H+;283.1224:[C17H15NO3+H]+H+;291.1258:[C17H13N4O+H]+H+;292.1264:[C17H13N4O+2H]+H+;293.1068:[C17H15N3O2]+;295.1188:[C17H15N2O3]+;297.0995:[C16H14N3O3]+H+;305.1055:[C18H14N3O2]+H+;306.1287:[C18H14N3O2+H]+H+;307.1581:[C18H16N4O+2H]+H+;309.1361:[C17H15N4O2+H]+H+;310.144:[C18H16N2O3+H]+H+;313.1323:[C16H14N4O3+2H]+H+;317.1422:[C19H15N4O+H]+H+;318.145:[C19H15N4O+2H]+H+;319.1196:[C18H16N4O2-H]+;322.1386:[C18H16N4O2+H]+H+;335.1526:[C19H17N4O2+H]+H+;336.1559:[C20H18N2O3+H]+H+;337.1541:[C19H17N3O3+H]+H+ UHFFFAOYSA QOJGTWLFQCAXLE 427.9323669903399 149.0584_7.8;238.0512_25.4;239.0628_7.1;243.0673_6.8;243.0893_6.3;255.1055_14.0;257.0817_23.8;259.0996_7.6;275.0946_39.6;277.1104_25.4;279.0909_10.6;281.1418_117.3;283.1224_6.5;291.1258_65.0;292.1264_7.9;293.1068_34.9;295.1188_17.4;297.0995_15.1;305.1055_15.7;306.1287_7.5;307.1581_12.1;309.1361_66.6;310.144_6.5;313.1323_13.3;317.1422_253.7;318.145_34.9;319.1196_15.5;322.1386_7.1;335.1526_999.0;336.1559_174.4;337.1541_17.4 31 74 977 977_CNP0359700 0.6457507996684897 0.5801653066735561 InChI=1S/C20H18N4O3/c1-24-10-9-12-14(7-4-8-17(12)24)21-18(25)11-16-20(27)22-15-6-3-2-5-13(15)19(26)23-16/h2-10,16H,11H2,1H3,(H,21,25)(H,22,27)(H,23,26) 1061.0;1466.0;2242.0;1730.0;961.0;1786.0;970.0;1070.0;1684.0;1584.0;1324.0;610.0;710.0;2242.0;2185.0;1421.0;1324.0;1224.0;1324.0;961.0;1061.0;1977.0;1224.0;2077.0;1879.0;1979.0;1584.0;1784.0;1629.0;958.0;1058.0;2077.0;2385.0;2241.0;1521.0;653.0;2285.0 2 87.0442:[C]([C])(C(=[N])[O])[N];91.054:[c]1[c][c][c]c([c])[c]1;149.0584:[c]1[c][c]c(c([c]1)N=[C][O])[C][O];221.0482:[c]1[c][c]c2c([c][c]n2[C])c1N=[C][C][C]([C][O])[N];225.0795:[c]1[c][c]c2c([c][c]n2[C])c1N=[C][C][C]C(=[N])[O];227.1099:[c]1[c][c]c2c([c][c]n2[C])c1N=[C][C][C]C(=[N])[O];238.0512:[c]1[c][c]c2c([c]1)N=C([C]([C][C]=N[c][c])N=C2[O])[O];239.0628:[c]1[c][c]c2c([c]1)N=C([C]([C][C]=N[c][c])N=C2[O])[O];243.0673:[c]1[c][c]c2c([c]1)N=C([C]([C]C(=N[c])[O])N=C2[O])[O];243.0893:[c]1[c][c]c2c([c][c]n2[C])c1N=C([C][C]C(=[N])[O])[O];245.1204:[c]1[c][c]c2c([c][c]n2[C])c1N=C([C][C]C(=[N])[O])[O];246.1242:[c]1[c]c(c([c])N=C([C][C](C(=[N])[O])[N])[O])c([c])n1[C];247.1012:[c]1[c]c(c([c])N=C([C][C]([C][O])N=[C][O])[O])[c]n1[C];255.1055:[c]1[c][c]c2c([c][c]n2[C])c1N=[C][C][C]([C][O])N=[C][O];256.0619:[c]1[c][c]c2c([c]1)N=C([C]([C]C(=N[c][c])[O])N=C2[O])[O];257.0817:[c]1[c][c]c2c([c]1)N=C([C]([C]C(=N[c][c])[O])N=C2[O])[O];259.0996:[c]1[c][c]c2c([c]1)N=C([C]([C]C(=N[c][c])[O])N=C2[O])[O];273.1154:[c]1[c][c]c2c([c][c]n2[C])c1N=C([C][C]([C][O])N=[C][O])[O];274.1198:[c]1[c][c]c2c([c][c]n2[C])c1N=C([C][C]([C][O])N=[C][O])[O];279.0909:[c]1[c][c]c2c([c][c]n2[C])c1N=C([C][C]C(=N[c][c][c])[O])[O];283.0844:[c]1[c][c]c2c([c]1)N=C([C]([C]C(=N[c][c][c][c])[O])N=C2[O])[O];283.1224:[c]1[c][c]c2c([c][c]n2[C])c1N=C([C][C]C(=N[c][c][c])[O])[O];291.1258:[c]1[c][c][c]c([c]1)N=C([C][C]C(=Nc2[c][c][c][c]c2[c][c])[O])[O];292.1264:[c]1[c][c][c]c([c]1)N=C([C][C]C(=Nc2[c][c][c][c]c2[c][c])[O])[O];293.1068:[c]1[c][c]c2c([c][c]n2[C])c1N=[C][C][C]3C(=N[c][c]C(=N3)[O])[O];295.1188:[c]1[c][c]c2c([c][c]n2[C])c1N=[C][C][C]3C(=N[c][c]C(=N3)[O])[O];297.0995:[c]1[c][c]c2c([c][c]n2)c1N=C([C][C]3C(=N[c][c]C(=N3)[O])[O])[O];305.1055:[c]1[c][c][c]c([c]1)N=C([C][C]C(=Nc2[c][c][c]c3c2[c][c]n3)[O])[O];306.1287:[c]1[c][c][c]c([c]1)N=C([C][C]C(=Nc2[c][c][c]c3c2[c][c]n3)[O])[O];309.1361:[c]([c])c([c][c])N=C([C][C]C(=Nc1[c][c][c]c2c1[c][c]n2[C])[O])[O];310.144:[c]([c])c([c])N=C([C]([C]C(=Nc1[c][c][c]c2c1[c][c]n2[C])[O])[N])[O];313.1323:[c]1[c][c]c2c([c][c]n2[C])c1N=C([C][C](C(=[N])[O])N=C([c][c])[O])[O];317.1422:[c]1[c][c][c]c([c]1)N=C([C]([C][C]=Nc2[c][c][c]c3c2[c][c]n3[C])[N])[O];319.1196:[c]1[c][c][c]c([c]1)N=C([C][C]C(=Nc2[c][c][c]c3c2[c][c]n3[C])[O])[O];322.1386:[c]([c])c([c][c])N=C([C]([C]C(=Nc1[c][c][c]c2c1[c][c]n2[C])[O])[N])[O];335.1526:[c]1[c][c][c]c([c]1)N=C([C]([C]C(=Nc2[c][c][c]c3c2[c][c]n3[C])[O])[N])[O];337.1541:[c]([c])[c]c([c])C(=N[C]([C]C(=Nc1[c][c][c]c2c1[c][c]n2[C])[O])[C][O])[O] 362.137890436 CNP0166008 C20H18N4O3 87.0442:[C3H4N2O+2H]+H+;91.054:[C7H4+2H]+H+;149.0584:[C8H6NO2]+H+;221.0482:[C13H9N3O-2H]+;225.0795:[C13H11N3O]+;227.1099:[C13H11N3O+H]+H+;238.0512:[C13H9N3O2-H]+;239.0628:[C13H9N3O2]+;243.0673:[C12H10N3O3-H]+;243.0893:[C13H13N3O2]+;245.1204:[C13H13N3O2+H]+H+;246.1242:[C12H12N4O2+H]+H+;247.1012:[C12H12N3O3]+H+;255.1055:[C14H11N3O2+H]+H+;256.0619:[C13H11N3O3-H]+;257.0817:[C13H11N3O3]+;259.0996:[C13H11N3O3+H]+H+;273.1154:[C14H14N3O3]+H+;274.1198:[C14H14N3O3+H]+H+;279.0909:[C16H14N3O2-H]+;283.0844:[C15H13N3O3]+;283.1224:[C16H14N3O2+2H]+H+;291.1258:[C18H14N2O2]+H+;292.1264:[C18H14N2O2+H]+H+;293.1068:[C16H12N4O2]+H+;295.1188:[C16H12N4O2+2H]+H+;297.0995:[C15H11N4O3+H]+H+;305.1055:[C18H14N3O2]+H+;306.1287:[C18H14N3O2+H]+H+;309.1361:[C18H16N3O2+2H]+H+;310.144:[C17H15N4O2+2H]+H+;313.1323:[C16H15N4O3+H]+H+;317.1422:[C19H14N4O+2H]+H+;319.1196:[C19H17N3O2]+;322.1386:[C18H16N4O2+H]+H+;335.1526:[C19H17N4O2+H]+H+;337.1541:[C19H17N3O3+H]+H+ UHFFFAOYSA YZRKLBQXQUIENP 425.7649408511239 87.0442_7.0;91.054_9.2;149.0584_7.8;221.0482_13.8;225.0795_7.5;227.1099_17.4;238.0512_25.4;239.0628_7.1;243.0673_6.8;243.0893_6.3;245.1204_126.9;246.1242_17.4;247.1012_10.0;255.1055_14.0;256.0619_12.8;257.0817_23.8;259.0996_7.6;273.1154_50.7;274.1198_7.8;279.0909_10.6;283.0844_7.0;283.1224_6.5;291.1258_65.0;292.1264_7.9;293.1068_34.9;295.1188_17.4;297.0995_15.1;305.1055_15.7;306.1287_7.5;309.1361_66.6;310.144_6.5;313.1323_13.3;317.1422_253.7;319.1196_15.5;322.1386_7.1;335.1526_999.0;337.1541_17.4 37 74 977 977_CNP0166008 0.653267328572015 0.5438877391434044 InChI=1S/C19H22O7/c1-10(11-6-13(23-2)18(21)14(7-11)24-3)17(20)12-8-15(25-4)19(22)16(9-12)26-5/h6-10,21-22H,1-5H3 1324.0;1324.0;2167.0;708.0;1784.0;1224.0;1784.0;1684.0;1584.0;2067.0;2167.0;1584.0;1584.0;1684.0;1572.0;1224.0;1224.0;1324.0;1672.0;1324.0;2648.0;2648.0;1303.0;1784.0;920.0;2548.0 2 87.0442:c([c])([c][O])O[C];149.0584:[C]([C])c1[c][c]c(c([c]1)O[C])[O];243.0673:[C]([C])([c][c][c])C(c1[c]c(c(c([c]1)O[C])[O])O[C])=O;247.1012:[C]([C])(c([c])[c])C(c1[c]c(c(c([c]1)O[C])[O])O[C])=O;256.0619:[C]([C])(c([c])[c][c])C(c1[c]c(c(c([c]1)O[C])[O])O[C])=O;257.0817:[C]([C])(c([c])[c][c])C(c1[c]c(c(c([c]1)O[C])[O])O[C])=O;259.0996:[C]([C])([c][c][c]O[C])C(c1[c]c([c]c([c]1)O[C])O[C])=O;263.1314:[C]([C])([c][c][c]O[C])[C]c1[c]c(c(c([c]1)O[C])[O])O[C];264.1341:[C]([C])([c][c][c]O[C])[C]c1[c]c(c(c([c]1)O[C])[O])O[C];273.1154:[C]([C])(c([c])[c][c]O[C])C(c1[c]c([c]c([c]1)O[C])O[C])=O;274.073:[C]([C])([c][c][c][c][O])C(c1[c]c(c(c([c]1)O[C])[O])O[C])=O;274.1198:[C]([C])(c([c])[c][c]O[C])C(c1[c]c([c]c([c]1)O[C])O[C])=O;275.0946:c([c])([c][c]O[C])[C]C(c1[c]c(c(c([c]1)O[C])[O])O[C])=O;277.1104:[C]([C])([c][c][c]O[C])C(c1[c]c(c(c([c]1)O[C])[O])O[C])=O;291.1258:[C]([C])(c([c])[c][c]O[C])C(c1[c]c(c(c([c]1)O[C])[O])O[C])=O;292.1264:[C]([C])(c([c])[c][c]O[C])C(c1[c]c(c(c([c]1)O[C])[O])O[C])=O;293.1068:[c]([c]c([c][O])O[C])[C]C(c1[c]c(c(c([c]1)O[C])[O])O[C])=O;305.1055:[C]([C])([c][c]c([c][O])O[C])C(c1[c]c(c(c([c]1)O[C])[O])O[C])=O;307.1581:[C]([C])(c([c][c]O[C])[c][c]O[C])C(c([c][c]O[C])[c][c]O[C])=O;309.1361:[C]([C])([c][c]c(c([c]O[C])[O])O[C])C(c([c])[c]c([c][O])O[C])=O;317.1422:[C]([C])(c1[c][c]c(c([c]1)O[C])[O])[C]c2[c]c(c(c([c]2)O[C])[O])O[C];318.145:[C]([C])(c([c][c]O[C])[c][c]O[C])C(c1[c]c([c]c([c]1)O[C])O[C])=O;319.1196:[C]([C])(c1[c][c]c(c([c]1)[O])[O])C(c2[c]c(c(c([c]2)O[C])[O])O[C])=O;322.1386:[C]([C])([c][c]c(c([c]O[C])[O])O[C])C(c([c][c]O[C])[c][c]O[C])=O;335.1526:[C]([C])(c([c][c]O[C])[c][c]O[C])C(c1[c]c(c(c([c]1)O[C])[O])O[C])=O;336.1559:[C]([C])([c][c]c(c([c]O[C])[O])O[C])[C]c1[c]c(c(c([c]1)O[C])[O])O[C] 362.136553044 CNP0240667 C19H22O7 87.0442:[C4H5O2+H]+H+;149.0584:[C9H9O2]+;243.0673:[C14H13O4-2H]+;247.1012:[C14H15O4]+;256.0619:[C15H14O4-2H]+;257.0817:[C15H14O4-H]+;259.0996:[C15H15O4]+;263.1314:[C15H17O4+H]+H+;264.1341:[C15H17O4+2H]+H+;273.1154:[C16H16O4]+H+;274.073:[C15H14O5]+;274.1198:[C16H16O4+H]+H+;275.0946:[C15H15O5]+;277.1104:[C15H17O5]+;291.1258:[C16H18O5]+H+;292.1264:[C16H18O5+H]+H+;293.1068:[C15H15O6+H]+H+;305.1055:[C16H18O6-H]+;307.1581:[C17H20O5+2H]+H+;309.1361:[C16H18O6+2H]+H+;317.1422:[C18H18O5+2H]+H+;318.145:[C18H19O5+2H]+H+;319.1196:[C17H16O6+2H]+H+;322.1386:[C17H20O6+H]+H+;335.1526:[C18H21O6+H]+H+;336.1559:[C18H21O6+2H]+H+ UHFFFAOYSA YQGZZYIKOLQXAZ 399.1419831940081 87.0442_7.0;149.0584_7.8;243.0673_6.8;247.1012_10.0;256.0619_12.8;257.0817_23.8;259.0996_7.6;263.1314_174.4;264.1341_13.5;273.1154_50.7;274.073_25.4;274.1198_7.8;275.0946_39.6;277.1104_25.4;291.1258_65.0;292.1264_7.9;293.1068_34.9;305.1055_15.7;307.1581_12.1;309.1361_66.6;317.1422_253.7;318.145_34.9;319.1196_15.5;322.1386_7.1;335.1526_999.0;336.1559_174.4 26 74 977 977_CNP0240667 0.6307198944510221 0.524657262907728 InChI=1S/C19H22O7/c1-22-12-7-5-10(9-14(12)24-3)17-16(21)15(20)11-6-8-13(23-2)19(25-4)18(11)26-17/h5-9,15-17,20-21H,1-4H3 1224.0;2044.0;2144.0;808.0;1684.0;348.0;1684.0;1684.0;1784.0;1684.0;1784.0;1584.0;2144.0;1584.0;1324.0;1224.0;1584.0;2284.0;1784.0;2044.0;1224.0;1324.0;1324.0;2120.0;1180.0;1280.0;920.0;2044.0 2 87.0442:[c]([c]O[C])O[C];149.0584:[c]1[c]c([c]c(c1O[C])O[C])[C];221.0482:[c]1[c]c2[C]([C]([C]([c])Oc2c(c1[O])O[C])[O])[O];225.0795:[c]1[c]c2[C]([C]([C]Oc2c(c1O[C])O[C])[O])[O];243.0673:[c][c]c([c])[C]1[C]([C](c2[c][c][c]c(c2O1)O[C])[O])[O];247.1012:[c]1[c]c2[C][C]([C](c([c])[c])Oc2c(c1O[C])O[C])[O];256.0619:[c][c]c([c])[C]1[C]([C]c2[c][c]c(c(c2O1)O[C])O[C])[O];257.0817:[c][c]c([c])[C]1[C]([C]c2[c][c]c(c(c2O1)O[C])O[C])[O];259.0488:[c]1[c]c2[C]([C]([C]([c][c][c]O[C])Oc2c([c]1)O[C])[O])[O];259.0996:[c][c]c([c])[C]1[C]([C]c2[c][c]c(c(c2O1)O[C])O[C])[O];263.1314:[c][c]c([c])[C][C]([C](c1[c][c]c(c([c]1)O[C])O[C])[O])[O];274.073:[c]1[c]c2[C]([C]([C](c([c])[c][c]O[C])Oc2c([c]1)O[C])[O])[O];275.0946:[c][c]c([c])[C]1[C]([C](c2[c][c]c(c(c2O1)O[C])O[C])[O])[O];277.1104:[c][c]c([c])[C]1[C]([C](c2[c][c]c(c(c2O1)O[C])O[C])[O])[O];279.0909:[c]1[c]c2[C]([C]([C]([c][c][c]O[C])Oc2c(c1[O])O[C])[O])[O];283.1224:c([c])([c]c(c([c])O[C])O[C])[C]([C]([C][O])[O])O[c][c]O[C];291.1258:[c]1[c]c2[C][C]([C](c([c])[c][c]O[C])Oc2c(c1O[C])O[C])[O];292.1264:[c]1[c]c([C]([C]([C]c([c])[c][c]O[C])[O])[O])[c]c(c1O[C])O[C];293.1068:[c]1[c]c2[C]([C]([C]([c][c][c]O[C])Oc2c(c1O[C])O[C])[O])[O];295.1188:[c]1[c]c2[C]([C]([C]([c][c][c]O[C])Oc2c(c1O[C])O[C])[O])[O];305.1055:[c]1[c]c2[C]([C]([C](c([c])[c][c]O[C])Oc2c(c1O[C])O[C])[O])[O];309.1361:[c]1[c][c]c(c(c1O[C])O[C])O[C]([c][c]c([c]O[C])O[C])[C][O];317.1422:[c]1[c]c([c]c([c]1)O[C])[C][C]([C](c2[c][c]c(c([c]2)O[C])O[C])[O])[O];318.145:[c]1[c]c([c]c([c]1)O[C])[C][C]([C](c2[c][c]c(c([c]2)O[C])O[C])[O])[O];319.1196:[c]1[c]c([c]c([c]1)O[C])[C]2[C]([C](c3[c][c]c(c(c3O2)O[C])[O])[O])[O];322.1386:[c]1[c]c([C]([C]([C][c][c]c([c]O[C])O[C])[O])[O])[c]c(c1O[C])O[C];335.1526:[c]1[c]c([C]([C]([C][c][c]c(c([c])O[C])O[C])[O])[O])[c]c(c1O[C])O[C];336.1559:[c]1[c]c([C]([C]([C][c][c]c(c([c])O[C])O[C])[O])[O])[c]c(c1O[C])O[C] 362.136553044 CNP0146556 C19H22O7 87.0442:[C4H6O2]+H+;149.0584:[C9H10O2-H]+;221.0482:[C11H10O5-H]+;225.0795:[C11H13O5]+;243.0673:[C14H12O4-H]+;247.1012:[C14H13O4+H]+H+;256.0619:[C15H14O4-2H]+;257.0817:[C15H14O4-H]+;259.0488:[C14H13O5-2H]+;259.0996:[C15H14O4]+H+;263.1314:[C15H16O4+2H]+H+;274.073:[C15H14O5]+;275.0946:[C15H16O5-H]+;277.1104:[C15H16O5]+H+;279.0909:[C14H14O6]+H+;283.1224:[C14H17O6+H]+H+;291.1258:[C16H16O5+2H]+H+;292.1264:[C16H18O5+H]+H+;293.1068:[C15H17O6]+;295.1188:[C15H17O6+H]+H+;305.1055:[C16H18O6-H]+;309.1361:[C16H18O6+2H]+H+;317.1422:[C18H19O5+H]+H+;318.145:[C18H19O5+2H]+H+;319.1196:[C17H16O6+2H]+H+;322.1386:[C17H20O6+H]+H+;335.1526:[C18H21O6+H]+H+;336.1559:[C18H21O6+2H]+H+ UHFFFAOYSA VDDYRAREFDERAS 385.0293458424805 87.0442_7.0;149.0584_7.8;221.0482_13.8;225.0795_7.5;243.0673_6.8;247.1012_10.0;256.0619_12.8;257.0817_23.8;259.0488_7.3;259.0996_7.6;263.1314_174.4;274.073_25.4;275.0946_39.6;277.1104_25.4;279.0909_10.6;283.1224_6.5;291.1258_65.0;292.1264_7.9;293.1068_34.9;295.1188_17.4;305.1055_15.7;309.1361_66.6;317.1422_253.7;318.145_34.9;319.1196_15.5;322.1386_7.1;335.1526_999.0;336.1559_174.4 28 74 977 977_CNP0146556 0.6249390028048558 0.5213199382394978 InChI=1S/C19H22O7/c1-11(20)26-13-9-16(24-5)19(17(10-13)25-6)18-14(22-3)7-12(21-2)8-15(18)23-4/h7-10H,1-6H3 1584.0;2067.0;1784.0;1324.0;2167.0;1572.0;1584.0;920.0;1224.0;1224.0;1324.0;720.0;1584.0;1784.0;1784.0;1784.0;1584.0;1303.0;1784.0;360.0;720.0;1584.0;820.0 2 87.0442:[c]([c][c]O[C])[O];149.0584:[c]1[c]c(c(c([c]1)O[C])-[c])O[C];247.1012:[c]1[c]c(c(c([c]1)O[C])-c(c([c])O[C])[c]O[C])O[C];257.0817:[c]1[c]c(c(c([c]1)O[C])-c(c([c])O[C])c([c])O[C])O[C];259.0488:C([C])(=O)Oc1[c]c(c(c([c]1)O[C])-c([c])[c]O[C])O[C];259.0996:[c]1[c]c(c(c([c]1)O[C])-c(c([c])O[C])c([c])O[C])O[C];263.1314:[c]1[c]c(c(c([c]1)O[C])-c(c([c])O[C])c([c])O[C])O[C];273.1154:[c]1[c]c(c(c([c]1)O[C])-c2c([c][c][c]c2O[C])O[C])O[C];274.073:C([C])(=O)Oc1[c]c(c(c([c]1)O[C])-c([c][c])[c]O[C])O[C];274.1198:[c]1[c]c(c(c([c]1)O[C])-c2c([c][c][c]c2O[C])O[C])O[C];275.0946:C([C])(=O)Oc1[c]c(c(c([c]1)O[C])-c([c][c])[c]O[C])O[C];277.1104:c1([c]c(c(c([c]1)O[C])-c(c([c])O[C])[c]O[C])O[C])O[C];279.0909:c1([c]c(c(c([c]1)O[C])-c([c]O[C])[c]O[C])O[C])O[C]=O;291.1258:c1([c]c(c(c([c]1)O[C])-c2c([c][c][c]c2O[C])O[C])O[C])[O];292.1264:c1([c]c(c(c([c]1)O[C])-c(c([c])O[C])c([c])O[C])O[C])O[C];293.1068:C([C])(=O)Oc1[c]c(c(c([c]1)O[C])-c([c]O[C])[c]O[C])O[C];295.1188:C([C])(=O)Oc1[c]c(c(c([c]1)O[C])-c([c]O[C])[c]O[C])O[C];305.1055:c1([c]c(c(c([c]1)O[C])-c2c([c]c([c]c2O[C])[O])O[C])O[C])[O];309.1361:[c]([c]c(c([c]O[C])-c1c([c]c([c]c1O[C])[O])O[C])O[C])O[C];317.1422:[C]([C])Oc1[c]c(c(c([c]1)O[C])-c2c([c][c][c]c2O[C])O[C])O[C];319.1196:c1([c]c(c(c([c]1)O[C])-c2c([c]c([c]c2O[C])[O])O[C])O[C])O[C];335.1526:[C]([C])Oc1[c]c(c(c([c]1)O[C])-c([c]O[C])c([c][c]O[C])O[C])O[C];336.1559:[C]([C])Oc1[c]c(c(c([c]1)O[C])-c([c]O[C])c([c][c]O[C])O[C])O[C] 362.136553044 CNP0104565 C19H22O7 87.0442:[C4H4O2+2H]+H+;149.0584:[C9H8O2]+H+;247.1012:[C14H15O4]+;257.0817:[C15H15O4-2H]+;259.0488:[C14H13O5-2H]+;259.0996:[C15H15O4]+;263.1314:[C15H16O4+2H]+H+;273.1154:[C16H16O4]+H+;274.073:[C15H14O5]+;274.1198:[C16H16O4+H]+H+;275.0946:[C15H14O5]+H+;277.1104:[C15H18O5-H]+;279.0909:[C14H14O6]+H+;291.1258:[C16H16O5+2H]+H+;292.1264:[C16H19O5]+H+;293.1068:[C15H17O6]+;295.1188:[C15H17O6+H]+H+;305.1055:[C16H16O6]+H+;309.1361:[C16H18O6+2H]+H+;317.1422:[C18H18O5+2H]+H+;319.1196:[C17H19O6]+;335.1526:[C18H21O6+H]+H+;336.1559:[C18H21O6+2H]+H+ UHFFFAOYSA UXLVIVXHYAGGSQ 382.5801889838655 87.0442_7.0;149.0584_7.8;247.1012_10.0;257.0817_23.8;259.0488_7.3;259.0996_7.6;263.1314_174.4;273.1154_50.7;274.073_25.4;274.1198_7.8;275.0946_39.6;277.1104_25.4;279.0909_10.6;291.1258_65.0;292.1264_7.9;293.1068_34.9;295.1188_17.4;305.1055_15.7;309.1361_66.6;317.1422_253.7;319.1196_15.5;335.1526_999.0;336.1559_174.4 23 74 977 977_CNP0104565 0.6115118011262147 0.4896658485086463 InChI=1S/C19H22O7/c1-9-11(23-3)7-13(25-5)15(17(9)20)19(22)16-14(26-6)8-12(24-4)10(2)18(16)21/h7-8,20-21H,1-6H3 1324.0;1772.0;2167.0;708.0;1772.0;1572.0;2548.0;1784.0;1684.0;1684.0;1584.0;1584.0;1784.0;1224.0;1784.0;2067.0;1224.0;2648.0;1324.0;2648.0;2648.0;1303.0;1784.0;920.0;2167.0 2 87.0442:[c]([c][c][O])O[C];149.0584:c1([C])c([c]c([c][c]1)O[C])O[C];219.016:c1([c]c(c(c([c]1)[O])C([c][c][O])=O)O[C])O[C];221.0482:c1([c]c(c(c([c]1)[O])C([c][c][O])=O)O[C])O[C];225.0795:c([C])([c]O[C])c(c([c]O[C])C([c][c][O])=O)[O];243.0673:c1([C])c([c]c(c([c]1)C([c]c([c])O[C])=O)O[C])O[C];247.1012:c1([C])c([c]c(c([c]1)C([c]c([c])O[C])=O)O[C])O[C];259.0488:c1([C])[c][c]c(c(c1[O])C(c(c([c])O[C])[c][O])=O)O[C];274.073:c([C])([c])c([c]C(c1c([c]c(c([C])c1[O])O[C])O[C])=O)[O];275.0946:c([C])([c])c([c]C(c1c([c]c(c([C])c1[O])O[C])O[C])=O)[O];277.1104:c([C])([c])c([c]C(c1c([c]c(c([C])c1[O])O[C])O[C])=O)[O];279.0909:c1([C])c([c]c(c(c1[O])C(c([c]O[C])[c][O])=O)O[C])O[C];291.1258:c([C])([c]O[C])[c][c]C(c1c([c]c(c([C])c1[O])O[C])O[C])=O;292.1264:c([C])([c]O[C])c([c][C]c1c([c]c(c([C])c1[O])O[C])O[C])[O];293.1068:c1([C])c([c]c(c(c1[O])C(c(c([c])O[C])[c][O])=O)O[C])O[C];295.1188:[c]([C])c(c(c([c])O[C])C(c(c([c][c]O[C])O[C])[c][O])=O)[O];305.1055:c([C])([c]O[C])c([c]C(c1c([c]c(c([C])c1[O])O[C])O[C])=O)[O];307.1581:[c]([C])c([c]c([c]C([c]c([c]c([c][C])O[C])O[C])=O)O[C])O[C];309.1361:[c]([C])c(c(c([c])O[C])C(c([c]O[C])c(c([C])[c]O[C])[O])=O)[O];317.1422:c1([C])[c][c]c(c(c1[O])[C]c2c([c]c(c([C])c2[O])O[C])O[C])O[C];318.145:[c]([C])c([c]c([c]C(c1c([c]c(c([C])[c]1)O[C])O[C])=O)O[C])O[C];319.1196:c1([C])[c][c]c(c(c1[O])C(c2c([c]c(c([C])c2[O])[O])O[C])=O)O[C];322.1386:c1([C])c([c]c(c(c1[O])[C]c(c([c][c]O[C])O[C])[c][O])O[C])O[C];335.1526:[c]([C])c([c]c([c]C(c1c([c]c(c([C])c1[O])O[C])O[C])=O)O[C])O[C];336.1559:c([C])([c]O[C])c(c([c]O[C])[C]c1c([c]c(c([C])c1[O])O[C])O[C])[O] 362.136553044 CNP0308766 C19H22O7 87.0442:[C4H4O2+2H]+H+;149.0584:[C9H9O2]+;219.016:[C11H9O5-2H]+;221.0482:[C11H9O5]+;225.0795:[C11H11O5+H]+H+;243.0673:[C14H13O4-2H]+;247.1012:[C14H13O4+H]+H+;259.0488:[C14H12O5-H]+;274.073:[C15H14O5]+;275.0946:[C15H14O5]+H+;277.1104:[C15H14O5+2H]+H+;279.0909:[C14H15O6]+;291.1258:[C16H16O5+2H]+H+;292.1264:[C16H18O5+H]+H+;293.1068:[C15H16O6]+H+;295.1188:[C15H16O6+2H]+H+;305.1055:[C16H18O6-H]+;307.1581:[C17H20O5+2H]+H+;309.1361:[C16H18O6+2H]+H+;317.1422:[C18H18O5+2H]+H+;318.145:[C18H19O5+2H]+H+;319.1196:[C17H16O6+2H]+H+;322.1386:[C17H19O6+2H]+H+;335.1526:[C18H21O6+H]+H+;336.1559:[C18H21O6+2H]+H+ UHFFFAOYSA FNFOIDHLNJBEGD 359.3502552271829 87.0442_7.0;149.0584_7.8;219.016_6.8;221.0482_13.8;225.0795_7.5;243.0673_6.8;247.1012_10.0;259.0488_7.3;274.073_25.4;275.0946_39.6;277.1104_25.4;279.0909_10.6;291.1258_65.0;292.1264_7.9;293.1068_34.9;295.1188_17.4;305.1055_15.7;307.1581_12.1;309.1361_66.6;317.1422_253.7;318.145_34.9;319.1196_15.5;322.1386_7.1;335.1526_999.0;336.1559_174.4 25 74 977 977_CNP0308766 0.5937379649755778 0.4694399085493174 InChI=1S/C18H17F3N4O/c19-12-1-2-15-16(5-12)24-18(23-15)10-26-17-9-25(8-14(17)21)7-11-3-4-22-6-13(11)20/h1-6,14,17H,7-10H2,(H,23,24) 665.0;2552.0;1325.0;1070.0;1584.0;360.0;653.0;348.0;2077.0;2077.0;2651.0;832.0;1201.0;2077.0;1708.0;2548.0;2648.0;1708.0;2077.0;1708.0;1977.0;1324.0;2549.0;2649.0;1909.0;1908.0;1224.0;1224.0;1224.0;2450.0;1977.0;1224.0;2649.0;1280.0;1709.0;1809.0;2551.0;2451.0 2 87.0442:[C]1([C][N][C][C]1)F;91.054:[C]([C])([C]([C])[O])F;113.0748:[c][C]N1[C][C]([C][C]1)F;149.0584:[c]1[c]c([c]c2c1nc([C])n2)F;225.0795:[c]1[c]c([c]c2c1nc([C]O[C]([C])[C]F)n2)F;227.1099:[c]1[c]c([C]N2[C][C]([C]([C]2)O[C])F)c([c]n1)F;243.0673:[c]1[c]c([c]c2c1nc([C]O[C][C][N][C][c][c])n2)F;243.0893:[c]1[c]c([c]c2c1nc([C]O[C][C][N][C][c][c])n2)F;245.1204:[c]([C]N1[C][C]([C]([C]1)O[C]c([n])[n])F)c([c][n])F;247.1012:[c]1[c][c][c]c2c1nc([C]O[C]3[C]N([C])[C][C]3F)n2;255.1055:[c]1[c]c([c]c2c1nc([C]O[C]([C][N][C])[C]F)n2)F;257.0817:[c]1[c]c([C][N][C][C]O[C]c2nc([c])[c]n2)c([c]n1)F;259.0996:[c]1[c][c][c]c2c1nc([C]O[C]3[C]N([C][c])[C][C]3F)n2;263.1314:[c]([c][c][C]N1[C][C]([C]([C]1)O[C]c2n[c][c]n2)F)n[c];264.1341:[c]([c][c][C]N1[C][C]([C]([C]1)O[C]c2n[c][c]n2)F)n[c];273.1154:[c]1[c][c][c]c2c1nc([C]O[C]3[C]N([C][c][c])[C][C]3F)n2;274.073:[c]1[c]c([c]c2c1nc([C]O[C][C][N][C]c([c])[c]F)n2)F;274.1198:[c]1[c]c([C]N2[C][C]([C]([C]2)O[C]c3n[c][c]n3)F)[c][c]n1;275.0946:[c]1[c]c([c]c2c1nc([C]O[C][C][N][C]c([c])[c]F)n2)F;277.1104:[c]1[c]c([c]c2c1nc([C]O[C]3[C]N([C][c])[C][C]3F)n2)F;281.1418:[c]1[c]c([C]N2[C][C]([C]([C]2)O[C][c]n[c][c])F)c([c]n1)F;282.1473:[c]1[c]c([C]N2[C][C]([C]([C]2)O[C][c]n[c][c])F)c([c]n1)F;283.1224:[c]1[c][c][c]c2c1nc([C]O[C]3[C]N([C][c][c][c])[C][C]3F)n2;289.149:[c]1[c]c([C]N2[C][C]([C]([C]2)O[C]c3nc([c])[c]n3)F)[c][c]n1;291.1258:[c]1[c]c([c]c2c1nc([C]O[C]3[C]N([C][c][c])[C][C]3F)n2)F;292.1264:[c]1[c]c([c]c2c1nc([C]O[C]3[C]N([C][c][c])[C][C]3F)n2)F;293.1068:[c]1[c]c([C]N2[C][C]([C]([C]2)O[C]c3n[c][c]n3)F)c([c]n1)F;295.1188:[c]1[c]c([c]c([c]1)n[c][C]O[C]2[C]N([C][c][c]F)[C][C]2F)F;297.0995:[c]1[c]c([c]c2c1nc([C]O[C]([C][N][C][c][c]F)[C]F)n2)F;306.1287:[c]1[c]c([C]N2[C][C]([C]([C]2)O[C]c3nc([c])[c]n3)F)c([c]n1)F;307.1581:[c]([c])c1c([c])nc([C]O[C]2[C]N([C]c([c][c])[c]F)[C][C]2F)n1;313.1323:[c]1[c][c][c]c2c1nc([C]O[C][C]N([C]c3[c][c]n[c]c3F)[C])n2;317.1422:[c]1[c][c][c]c2c1nc([C]O[C]3[C]N([C]c([c])c([c])F)[C][C]3F)n2;318.145:[c]1[c][c][c]c2c1nc([C]O[C]3[C]N([C]c([c])c([c])F)[C][C]3F)n2;319.1196:[c]1[c]c([c][c]c1n[c][C]O[C]2[C]N([C]c([c])c([c])F)[C][C]2F)F;322.1386:[c]1[c]c([c]c([c]1)n[c][C]O[C]2[C]N([C]c([c])c([c])F)[C][C]2F)F;336.1559:[c]1[c]c([c]c([c]1)n[c][C]O[C]2[C]N([C]c([c][c])c([c])F)[C][C]2F)F;337.1541:[c]1[c]c([c]c2c1nc([C]O[C]3[C]N([C]c([c])c([c])F)[C][C]3F)n2)F 362.135445824 CNP0014691 C18H17F3N4O 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594.3184743279099 CNP0008447 C33H44N3O7- 283.1602:[C15H22O5]+H+;297.1006:[C16H16N3O3-H]+;301.1759:[C18H20NO3+2H]+H+;317.148:[C18H20NO4+2H]+H+;319.1497:[C18H25O5-2H]+;323.1545:[C17H22O6]+H+;335.1526:[C18H24O6-H]+;336.1558:[C18H24O6]+;339.1475:[C19H18N3O3+2H]+H+;353.1643:[C20H21N3O3+H]+H+;354.1674:[C20H23N3O3]+H+;367.1766:[C21H23N3O3+H]+H+;539.2667:[C29H34N3O7+2H]+H+ UHFFFAOYSA LMTNTLPLGZVRFW 275.4413307926113 283.1602_16.8;297.1006_40.0;301.1759_28.0;317.148_559.4;319.1497_67.9;323.1545_16.4;335.1526_999.0;336.1558_155.8;339.1475_20.8;353.1643_799.2;354.1674_147.9;367.1766_16.8;539.2667_27.6 13 17 979 979_CNP0008447 0.9177803981814298 0.9436254155415368 InChI=1S/C35H46O8/c1-6-22(2)30(38)42-23(3)33(39)18-19-35(41)32(33,5)28(43-29(37)13-12-24-10-8-7-9-11-24)21-27-31(4)16-15-26(36)20-25(31)14-17-34(27,35)40/h6-14,23,26-28,36,39-41H,15-21H2,1-5H3 1056.0;1856.0;1056.0;1056.0;1156.0;1044.0;1156.0;1144.0;1044.0;796.0;696.0;1044.0;348.0 2 283.1602:[C]([C])=C([C])C(=O)O[C]([C])C1([C][C][C](C1([C])[C]([C])[O])[O])[O];297.1006:[c]1[c][c][c]c([c]1)[C]=[C]C(=O)O[C]2[C][C]C([C][C])([C]([C]2[C])[O])[O];317.148:[c]1[c][c][c]c([c]1)[C]=[C]C(=O)O[C]C2([C])C([C][C][C]2[O])([C]([C])[O])[O];318.1516:[c]1[c][c][c]c([c]1)[C]=[C]C(=O)O[C]C2([C])C([C][C][C]2[O])([C]([C])[O])[O];319.1497:[c]1[c][c][c]c([c]1)[C]=[C]C(=O)O[C]C2([C])C([C][C][C]2[O])([C]([C])[O])[O];323.1545:[C]([C])=C([C])C(=O)O[C]([C])C1([C][C][C](C1([C])[C]OC([C]=[C])=O)[O])[O];335.1526:[c]1[c][c][c]c([c]1)[C]=[C]C(=O)O[C][C][C]2C3([C])[C][C][C][C]C3=[C][C][C]2[O];336.1558:[C]([C])=C([C])C(=O)O[C]([C])C1([C][C][C](C1([C])[C]([C])OC([C]=[C])=O)[O])[O];339.1475:[c]1[c][c][c]c([c]1)[C]=[C]C(=O)O[C][C][C]2[C]3[C][C][C]([C]C3=[C][C][C]2[O])[O];353.1643:[c]1[c][c][c]c([c]1)[C]=[C]C(=O)O[C][C][C]2C3([C])[C][C][C]([C]C3=[C][C][C]2[O])[O];354.1674:[c]1[c][c][c]c([c]1)[C]=[C]C(=O)O[C][C][C]2C3([C])[C][C][C]([C]C3=[C][C][C]2[O])[O];367.1766:[C]([C])=C([C])C(=O)O[C]([C])C1([C][C]C2(C1([C])[C]([C][C]C2([C])[O])O[C]=O)[O])[O];539.2667:[c]1[c][c][c]c([c]1)[C]=[C]C(=O)O[C]2[C][C]3C4([C])[C][C][C]([C]C4=[C][C]C3(C5([C][C]C([C]([C])O[C]=O)(C25[C])[O])[O])[O])[O] 594.319268432 CNP0365410 C35H46O8 283.1602:[C15H23O5]+;297.1006:[C18H19O4-2H]+;317.148:[C18H21O5]+;318.1516:[C18H21O5]+H+;319.1497:[C18H21O5+H]+H+;323.1545:[C17H23O6]+;335.1526:[C22H24O3-H]+;336.1558:[C18H25O6-H]+;339.1475:[C21H23O4]+;353.1643:[C22H26O4-H]+;354.1674:[C22H26O4]+;367.1766:[C19H27O7]+;539.2667:[C31H39O8]+ UHFFFAOYSA RIRVOPAJVIIDPB 259.9134402264918 283.1602_16.8;297.1006_40.0;317.148_559.4;318.1516_111.9;319.1497_67.9;323.1545_16.4;335.1526_999.0;336.1558_155.8;339.1475_20.8;353.1643_799.2;354.1674_147.9;367.1766_16.8;539.2667_27.6 13 17 979 979_CNP0365410 0.979932100121483 0.9292987935833424 InChI=1S/C34H46N2O7/c1-7-22(2)33(40)35-25(5)34(41)43-30-17-12-10-8-9-11-16-29(42-6)21-31(38)36-27-18-26(19-28(37)20-27)15-13-14-23(3)32(39)24(30)4/h7-12,14,16,18-20,24-25,29-30,32,37,39H,13,15,17,21H2,1-6H3,(H,35,40)(H,36,38) 1156.0;1156.0;796.0;696.0;1466.0;1044.0;1101.0;1156.0;1056.0;1201.0;1144.0;1044.0;1001.0;348.0 2 219.1788:[C](=[C][C]=[C][C][C][C]([C])[C](C([C])=[C][C])[O])[C]=[C];283.1602:[C](=[C])[C]=[C][C][C]C(=Nc1[c]c([C][C][C]=[C][C])[c]c([c]1)[O])[O];301.1759:[C](=[C][C]=[C])[C]=[C][C]([C]C(=Nc1[c]c([C][C])[c]c([c]1)[O])[O])O[C];317.148:[C]([C][C]c1[c]c([c]c([c]1)[O])N=C([C][C]([C]=[C])O[C])[O])=C([C])[C][O];318.1516:[C](=[C][C]=[C][C][C]([C][C])OC([C]([C])[N])=O)[C]=[C][C]([C]C(=[N])[O])O[C];319.1497:[C]([C][C]c1[c]c([c]c([c]1)[O])N=[C][O])=C([C])[C]([C]([C])[C]O[C]=O)[O];323.1545:[C](=[C][C]=[C][C][C]OC([C]([C])N=[C][O])=O)[C]=[C][C]([C]C(=[N])[O])O[C];335.1526:[C](=[C][C]=[C])[C]=[C][C][C]C(=Nc1[c]c([C][C][C]=C([C])[C][O])[c]c([c]1)[O])[O];336.1558:[C](=[C][C]=[C])[C]=[C][C][C]C(=Nc1[c]c([C][C][C]=C([C])[C][O])[c]c([c]1)[O])[O];339.1475:[C]=[C][C]=[C][C][C]([C]([C])[C](C([C])=[C][C][C]c1[c][c][c]c([c]1)[O])[O])O[C]=O;353.1643:[C](=[C][C]=[C])[C]=[C][C]([C]C(=Nc1[c]c([C][C][C]=[C][C][O])[c]c([c]1)[O])[O])O[C];354.1674:[C](=[C][C]=[C])[C]=[C][C]([C]C(=Nc1[c]c([C][C][C]=[C][C][O])[c]c([c]1)[O])[O])O[C];367.1766:[C](=[C][C]=[C][C][C]([C]([C])[C](C([C])=[C][C][C]c1[c][c][c]c([c]1)[O])[O])O[C]=O)[C]=[C];539.2667:[C]1=[C][C]=[C][C][C]([C]([C])[C](C([C])=[C][C][C]c2[c]c([c]c([c]2)[O])N=C([C][C]([C]=[C]1)O[C])[O])[O])OC([C]([C])N=[C][O])=O 594.330501812 CNP0273823 C34H46N2O7 219.1788:[C15H21O+H]+H+;283.1602:[C18H19NO2+H]+H+;301.1759:[C18H21NO3+H]+H+;317.148:[C18H23NO4]+;318.1516:[C17H24N2O4-2H]+;319.1497:[C17H20NO5]+H+;323.1545:[C16H21N2O5+H]+H+;335.1526:[C21H22NO3-H]+;336.1558:[C21H22NO3]+;339.1475:[C21H25O4-2H]+;353.1643:[C21H24NO4-H]+;354.1674:[C21H24NO4]+;367.1766:[C23H27O4]+;539.2667:[C30H39N2O7]+ UHFFFAOYSA AUGXWJMBIIIAAX 255.96729640856404 219.1788_16.0;283.1602_16.8;301.1759_28.0;317.148_559.4;318.1516_111.9;319.1497_67.9;323.1545_16.4;335.1526_999.0;336.1558_155.8;339.1475_20.8;353.1643_799.2;354.1674_147.9;367.1766_16.8;539.2667_27.6 14 17 979 979_CNP0273823 0.8976701343239177 0.9251128647102104 InChI=1S/C31H42N6O6/c1-20-16-26(28(41)35-23(19-38)8-5-15-34-31(32)33)37(18-20)30(43)25(14-11-21-6-3-2-4-7-21)36-29(42)27(40)17-22-9-12-24(39)13-10-22/h2-4,6-7,9-10,12-13,19-20,23,25-27,39-40H,5,8,11,14-18H2,1H3,(H,35,41)(H,36,42)(H4,32,33,34) 653.0;853.0;1158.0;796.0;796.0;696.0;1061.0;1013.0;710.0;753.0;653.0;1001.0 2 233.0716:[c]1[c]c([c][c]c1[O])[C][C](C(=N[C]([C])[C]=O)[O])[O];261.0805:[c]1[c]c([c][c]c1[O])[C][C](C(=N[C]([C][C])C([N])=O)[O])[O];283.1602:[C]([C][C][N]C(=[N])[N])[C]([C]=O)N=C([C]1[C][C][C]N1[C]=O)[O];317.148:[c]1[c]c([c][c]c1[O])[C][C](C(=N[C]([C])C(N2[C][C]([C])[C][C]2)=O)[O])[O];318.1516:[c]1[c]c([c][c]c1[O])[C][C](C(=N[C]([C])C(N2[C][C]([C])[C][C]2)=O)[O])[O];335.1526:[c]1[c]c([c][c]c1[O])[C][C](C(=N[C]C(N2[C][C]([C])[C][C]2[C][O])=O)[O])[O];336.1558:[c]1[c][c][c]c([c]1)[C][C][C](C([N][C])=O)N=C([C]([C]c2[c][c][c][c][c]2)[O])[O];339.1475:[c]1[c][c][c]c([c]1)[C][C][C](C([N])=O)N=C([C]([C]c2[c][c]c([c][c]2)[O])[O])[O];353.1643:[c]1[c][c][c]c([c]1)[C][C][C](C([N][C])=O)N=C([C]([C]c2[c][c]c([c][c]2)[O])[O])[O];354.1674:[c]1[c][c][c]c([c]1)[C][C][C](C([N][C])=O)N=C([C]([C]c2[c][c]c([c][c]2)[O])[O])[O];367.1766:[c]1[c][c][c]c([c]1)[C][C][C](C([N][C][C])=O)N=C([C]([C]c2[c][c]c([c][c]2)[O])[O])[O];539.2667:[c]1[c][c][c]c([c]1)[C][C][C](C([N][C]C(=N[C]([C][C][C][N]C(=[N])[N])[C]=O)[O])=O)N=C([C]([C]c2[c][c]c([c][c]2)[O])[O])[O] 594.316583064 CNP0310086 C31H42N6O6 233.0716:[C12H13NO4-2H]+;261.0805:[C13H15N2O4-2H]+;283.1602:[C12H19N5O3+H]+H+;317.148:[C17H22N2O4-H]+;318.1516:[C17H22N2O4]+;335.1526:[C17H21N2O5+H]+H+;336.1558:[C20H20N2O3]+;339.1475:[C19H20N2O4-H]+;353.1643:[C20H22N2O4-H]+;354.1674:[C20H22N2O4]+;367.1766:[C21H23N2O4]+;539.2667:[C27H34N6O6]+H+ UHFFFAOYSA YGAGCUYKOBGAQX 254.81431858914533 233.0716_16.0;261.0805_18.0;283.1602_16.8;317.148_559.4;318.1516_111.9;335.1526_999.0;336.1558_155.8;339.1475_20.8;353.1643_799.2;354.1674_147.9;367.1766_16.8;539.2667_27.6 12 17 979 979_CNP0310086 0.8792619239026197 0.8591568474807854 InChI=1S/C35H46O8/c1-10-18(2)30(40)43-21-16-34(8)20(19-17-42-29(32(5,6)41)27(39)26(19)38)11-12-22(34)35(9)25(37)15-23-31(3,4)24(36)13-14-33(23,7)28(21)35/h10,12-14,17,20-21,23,27-29,39,41H,11,15-16H2,1-9H3 1244.0;1420.0;1320.0;1044.0;1044.0;1144.0;1144.0;1592.0;1492.0;1244.0;1244.0;1144.0;796.0;348.0 2 233.0716:[C]=1[C][C](C2=[C]O[C]([C](C2=O)[O])[C]([C])[O])[C]([C])[C]1;283.1602:[C]1=[C]C(C([C])([C])[C]2[C]C(C3([C])[C][C]([C])[C][C][C]3C12[C])=O)=O;301.1759:[C]1=[C]C(C([C])([C])[C]2[C]C(C3([C])[C][C]([C])[C][C]([C]3C12[C])[O])=O)=O;317.148:[C]([C])=C([C])C(=O)O[C][C]C1([C])[C]([C][C]=[C]1)C2=[C]O[C][C](C2=O)[O];318.1516:[C]([C])=C([C])C(=O)O[C][C]C1([C])[C]([C][C]=[C]1)C2=[C]O[C][C](C2=O)[O];319.1497:[C]([C])=C([C])C(=O)O[C][C]C1([C])[C]([C][C]=[C]1)C2=[C]O[C][C](C2=O)[O];323.1545:[C]=1[C][C](C2=[C]O[C]([C](C2=O)[O])C([C])([C])[O])C([C])([C][C]O[C]=O)[C]1;335.1526:[C]([C])=C([C])C(=O)O[C][C][C]([C])[C]C1=[C]O[C]([C](C1=O)[O])C([C])([C])[O];336.1558:[C]([C])=C([C])C(=O)O[C][C][C]([C])[C]C1=[C]O[C]([C](C1=O)[O])C([C])([C])[O];339.1475:[C]1=[C]C(C([C])([C])[C]2[C]C(C3([C])C(=[C])[C]([C])[C][C]([C]3C12[C])O[C]=O)=O)=O;353.1643:[C]([C])=C1[C]([C])[C][C]([C]2C3([C])[C]=[C]C(C([C])([C])[C]3[C]C(C12[C])=O)=O)O[C]=O;354.1674:[C]([C])=C1[C]([C])[C][C]([C]2C3([C])[C]=[C]C(C([C])([C])[C]3[C]C(C12[C])=O)=O)O[C]=O;367.1766:[C]=1[C][C]C2([C])[C][C]([C]3C4([C])[C]=[C]C(C([C])([C])[C]4[C]C(C3([C])C12)=O)=O)O[C]=O;539.2667:[C]=1[C][C](C2=[C]O[C]([C](C2=O)[O])C([C])([C])[O])C3([C])[C][C]([C]4C5([C])[C]=[C]C(C([C])([C])[C]5[C]C(C4([C])C13)=O)=O)O[C]=O 594.3192684320001 CNP0127393 C35H46O8 233.0716:[C13H15O4-2H]+;283.1602:[C19H24O2-H]+;301.1759:[C19H24O3]+H+;317.148:[C18H21O5]+;318.1516:[C18H21O5]+H+;319.1497:[C18H21O5+H]+H+;323.1545:[C17H21O6+H]+H+;335.1526:[C18H25O6-2H]+;336.1558:[C18H25O6-H]+;339.1475:[C21H25O4-2H]+;353.1643:[C22H27O4-2H]+;354.1674:[C22H27O4-H]+;367.1766:[C23H28O4-H]+;539.2667:[C31H39O8]+ UHFFFAOYSA NSVZLOAZUBQJJP 236.64730542969207 233.0716_16.0;283.1602_16.8;301.1759_28.0;317.148_559.4;318.1516_111.9;319.1497_67.9;323.1545_16.4;335.1526_999.0;336.1558_155.8;339.1475_20.8;353.1643_799.2;354.1674_147.9;367.1766_16.8;539.2667_27.6 14 17 979 979_CNP0127393 1.0 0.795304823245129 InChI=1S/C34H46N2O7/c1-5-42-31(40)29(30(39)22-9-7-6-8-10-22)35-28(38)20-43-36-24-13-16-32(3)23(19-24)11-12-25-26(32)14-17-33(4)27(25)15-18-34(33,41)21(2)37/h6-10,19,25-27,29-30,39,41H,5,11-18,20H2,1-4H3,(H,35,38) 1308.0;908.0;1056.0;1244.0;1144.0;1044.0;1060.0;1920.0;1256.0;1156.0;1056.0;1156.0;1156.0 2 219.1788:[C]1[C][C][C]([C])[C]2[C][C]C3([C])[C]([C][C][C]3[O])[C]12;233.0716:[c]1[c][c][c]c([c]1)[C]([C](C(=O)O[C])N=C([C])[O])[O];261.0805:[c]1[c][c][c]c([c]1)[C]([C]([C]=O)N=C([C]ON=[C][C])[O])[O];317.148:[C]([C])OC([C]N=C([C]ON=C1[C][C]C2([C])C([C][C][C][C]2)=[C]1)[O])=O;318.1516:[C]([C])OC([C]N=C([C]ON=C1[C][C]C2([C])C([C][C][C][C]2)=[C]1)[O])=O;323.1545:[C]([C])OC([C]([C][O])N=C([C]ON=C1[C][C][C]([C])C([C][C])=[C]1)[O])=O;335.1526:[C]([C])OC([C]([C](c1[c][c][c][c][c]1)[O])N=C([C]ON=C([C][C])[C])[O])=O;336.1558:[C]([C])OC([C]([C]([c])[O])N=C([C]ON=C1[C][C][C]([C])C([C][C])=[C]1)[O])=O;339.1475:[c]1[c][c][c]c([c]1)[C]([C]([C]=O)N=C([C]ON=C2[C][C][C]([C])C([C])=[C]2)[O])[O];353.1643:[C]([C])OC([C]([C](c1[c][c][c][c][c]1)[O])N=[C][C]ON=C2[C][C][C]([C])[C]=[C]2)=O;354.1674:[C]([C])OC([C]([C](c1[c][c][c][c][c]1)[O])N=[C][C]ON=C2[C][C][C]([C])[C]=[C]2)=O;367.1766:[C]([C])OC([C]([C](c1[c][c][c][c][c]1)[O])N=[C][C]ON=C2[C][C][C]([C])C([C])=[C]2)=O;539.2667:[c]1[c][c][c]c([c]1)[C]([C](C(=O)[O])N=C([C]ON=C2[C][C]C([C])([C]=[C]2)[C]3[C][C]C4([C])[C]([C][C]C4(C([C])=O)[O])[C]3)[O])[O] 594.330501812 CNP0369569 C34H46N2O7 219.1788:[C15H22O]+H+;233.0716:[C12H13NO4-2H]+;261.0805:[C13H13N2O4]+;317.148:[C17H23N2O4-2H]+;318.1516:[C17H23N2O4-H]+;323.1545:[C16H23N2O5]+;335.1526:[C17H21N2O5+H]+H+;336.1558:[C17H23N2O5]+H+;339.1475:[C19H21N2O4-2H]+;353.1643:[C20H22N2O4-H]+;354.1674:[C20H22N2O4]+;367.1766:[C21H24N2O4-H]+;539.2667:[C30H37N2O7+H]+H+ UHFFFAOYSA SRHRAKCMPZLJBZ 219.05981890042085 219.1788_16.0;233.0716_16.0;261.0805_18.0;317.148_559.4;318.1516_111.9;323.1545_16.4;335.1526_999.0;336.1558_155.8;339.1475_20.8;353.1643_799.2;354.1674_147.9;367.1766_16.8;539.2667_27.6 13 17 979 979_CNP0369569 0.8213518046576044 0.7893398199072634 InChI=1S/C35H46O8/c1-9-11-26(37)28-30(39)23(15-14-20(4)5)29(38)24(31(28)40)18-25-32(41)27(22(7)36)34(43)35(8,33(25)42)17-16-21(6)13-10-12-19(2)3/h12,14,16,38-40,42-43H,9-11,13,15,17-18H2,1-8H3 1044.0;796.0;1244.0;1256.0;808.0;796.0;696.0;696.0;1784.0;1772.0;1684.0;1584.0;348.0 2 219.1788:[C]([C][C]C([C])=[C][C][C]([C])C(=[C][C])[O])=C([C])[C];233.0716:[C]([C]=C([C])[C])c1c([c]c(c(C([C])=O)c1[O])[O])[O];261.0805:[C]([C])[C]C(c1c(c([C])c(c([C][C]=[C][O])c1[O])[O])[O])=O;297.1006:[C]([C])[C]C(c1c(c([C][C]=C([C])[C])[c]c([C][C]=[C][O])c1[O])[O])=O;301.1759:[C]([C][C]C([C])=[C][C]C1([C])[C]=[C]C(C(C([C])=O)=C1[O])=O)=C([C])[C];317.148:[C]([C])[C]C(c1c(c([C][C]=C([C])[C])c(c([C][C]=[C][O])c1[O])[O])[O])=O;318.1516:[C]([C])[C]C(c1c(c([C][C]=C([C])[C])c(c([C][C]=[C][O])c1[O])[O])[O])=O;319.1497:[C]([C])[C]C(c1c(c([C][C]=C([C])[C])c(c([C][C]=[C][O])c1[O])[O])[O])=O;323.1545:[C]([C][C]C([C])=[C][C]C1([C])[C]=C([C][c])C(C(C([C])=O)=C1[O])=O)=C([C])[C];335.1526:[C]([C]=C([C])[C])C1([C])C(=C([C]c([c][O])[c][O])C(C(C([C])=O)=C1[O])=O)[O];353.1643:[C]([C][C]C([C])=[C][C]C1([C])C(=C([C][c][c])C(C(C([C])=O)=C1[O])=O)[O])=C([C])[C];354.1674:[C]([C][C]C([C])=[C][C]C1([C])C(=C([C][c][c])C(C(C([C])=O)=C1[O])=O)[O])=C([C])[C];539.2667:[C]([C])[C]C(c1c(c([C][C]=C([C])[C])c(c([C]C=2C(C(C([C])=O)=C(C([C])([C][C]=C([C])[C][C])C2[O])[O])=O)c1[O])[O])[O])=O 594.3192684320001 CNP0227753 C35H46O8 219.1788:[C15H23O]+;233.0716:[C13H14O4-H]+;261.0805:[C14H15O5-2H]+;297.1006:[C18H19O4-2H]+;301.1759:[C19H23O3+H]+H+;317.148:[C18H22O5-H]+;318.1516:[C18H22O5]+;319.1497:[C18H22O5]+H+;323.1545:[C21H25O3-2H]+;335.1526:[C18H20O6+2H]+H+;353.1643:[C22H26O4-H]+;354.1674:[C22H26O4]+;539.2667:[C31H39O8]+ UHFFFAOYSA DPDVRLNGFWFYRI 217.4168104428568 219.1788_16.0;233.0716_16.0;261.0805_18.0;297.1006_40.0;301.1759_28.0;317.148_559.4;318.1516_111.9;319.1497_67.9;323.1545_16.4;335.1526_999.0;353.1643_799.2;354.1674_147.9;539.2667_27.6 13 17 979 979_CNP0227753 0.8176601937656346 0.725882397734101 InChI=1S/C25H44F2N6O8/c1-18(34)30-16-21(27)11-15-33(41)25(39)9-8-24(38)31-17-20(26)10-13-29-23(37)7-6-22(36)28-12-4-3-5-14-32(40)19(2)35/h20-21,40-41H,3-17H2,1-2H3,(H,28,36)(H,29,37)(H,30,34)(H,31,38) 570.0;627.0;527.0;610.0;348.0;405.0;961.0;896.0 2 301.1759:[C]([C][C][C][N]C([C])=O)[C]N=C([C][C]C(=N[C][C][C]F)[O])[O];317.148:[C]([C]C(=N[C][C]([C][C])F)[O])C([N][C][C][C]([C]N=C([C])[O])F)=O;318.1516:[C]([C]C(=N[C][C]([C][C])F)[O])C([N][C][C][C]([C]N=C([C])[O])F)=O;319.1497:[C]([C]C(=[N])[O])C(=N[C][C][C]([C]N=C([C][C]C([N][O])=O)[O])F)[O];323.1545:[C]([C]C(=N[C][C]([C])F)[O])C(N([C][C][C]([C]N=C([C])[O])F)[O])=O;335.1526:[C]([C]C(=N[C][C]([C][C])F)[O])C(N([C][C][C]([C]N=C([C])[O])F)[O])=O;336.1558:[C]([C]C(=N[C][C]([C][C][N])F)[O])C(N([C][C][C]([C]N=[C][O])F)[O])=O;367.1766:[C]([C]C(=N[C][C]([C][C]N=[C][O])F)[O])C(N([C][C][C]([C]N=[C][O])F)[O])=O 594.318868808 CNP0430264 C25H44F2N6O8 301.1759:[C14H23FN3O3]+H+;317.148:[C14H22F2N3O3-H]+;318.1516:[C14H22F2N3O3]+;319.1497:[C12H19FN4O5]+H+;323.1545:[C13H22F2N3O4]+H+;335.1526:[C14H24F2N3O4-H]+;336.1558:[C13H21F2N4O4]+H+;367.1766:[C14H22F2N4O5+2H]+H+ UHFFFAOYSA JFASJJHIAKDTFE 199.9380136308124 301.1759_28.0;317.148_559.4;318.1516_111.9;319.1497_67.9;323.1545_16.4;335.1526_999.0;336.1558_155.8;367.1766_16.8 8 17 979 979_CNP0430264 0.7740980318864366 0.6520074316603496 InChI=1S/C25H44F2N6O8/c1-18(34)30-16-20(26)10-13-29-22(36)6-7-24(38)31-17-21(27)11-15-33(41)25(39)9-8-23(37)28-12-4-3-5-14-32(40)19(2)35/h20-21,40-41H,3-17H2,1-2H3,(H,28,37)(H,29,36)(H,30,34)(H,31,38) 670.0;448.0;896.0;796.0;610.0;753.0;653.0;653.0;896.0 2 283.1602:[C]([C][C][C][N]C([C])=O)[C]N=C([C][C]C(N([C][C])[O])=O)[O];301.1759:[C]([C][C][C]N(C([C])=O)[O])[C]N=C([C][C]C(N([C][C])[O])=O)[O];317.148:[C]([C][C][C]N([C]=O)[O])[C]N=C([C][C]C(N([C][C][C]F)[O])=O)[O];318.1516:[C]([C][C][C]N([C]=O)[O])[C]N=C([C][C]C(N([C][C][C]F)[O])=O)[O];319.1497:[C]([C]C(=[N])[O])C(=N[C][C]([C][C]N(C([C][C]C(=[N])[O])=O)[O])F)[O];323.1545:[C]([C]C(=N[C][C][C]([C])F)[O])C(=N[C][C]([C][C]N([C]=O)[O])F)[O];335.1526:[C]([C]C(=N[C][C][C]([C])F)[O])C(=N[C][C]([C][C]N(C([C])=O)[O])F)[O];336.1558:[C]([C]C(=N[C][C][C]([C]N=[C][O])F)[O])C(=N[C][C]([C][C][N][O])F)[O];367.1766:[C]([C]C(=N[C][C][C]([C]N=[C][O])F)[O])C(=N[C][C]([C][C]N([C]=O)[O])F)[O] 594.3188688079999 CNP0429170 C25H44F2N6O8 283.1602:[C13H22N3O4-H]+;301.1759:[C13H24N3O5-H]+;317.148:[C13H22FN3O5-2H]+;318.1516:[C13H22FN3O5-H]+;319.1497:[C12H19FN4O5]+H+;323.1545:[C13H21F2N3O4+H]+H+;335.1526:[C14H23F2N3O4]+;336.1558:[C13H22F2N4O4]+;367.1766:[C14H22F2N4O5+2H]+H+ UHFFFAOYSA GMEVOCXCFABXFK 179.58979466319929 283.1602_16.8;301.1759_28.0;317.148_559.4;318.1516_111.9;319.1497_67.9;323.1545_16.4;335.1526_999.0;336.1558_155.8;367.1766_16.8 9 17 979 979_CNP0429170 0.7377942453983748 0.6475110553965266 InChI=1S/C35H46O8/c1-7-9-10-11-12-13-14-15-27(37)42-20-33(6)26-16-23(5)34-18-22(4)31(43-32(40)21(3)8-2)35(34,41)29(38)24(19-36)17-25(28(26)33)30(34)39/h8,10-15,17-18,23,25-26,28-29,31,36,38,41H,7,9,16,19-20H2,1-6H3 348.0;1639.0;1656.0;1044.0;1144.0;1244.0;1144.0;1144.0;1244.0;1520.0 2 219.1788:[C]([C])[C][C]=[C][C]=[C][C]=[C][C]O[C]C1([C])[C][C]1;301.1759:[C]([C])[C][C]=[C][C]=[C][C]=[C]C(=O)O[C]C1([C])[C][C]1[C][C]=[C][C][O];317.148:[C]([C])=C([C])C(=O)O[C]1C([C])=[C]C2([C][C])C([C][C]=[C][C](C12[O])[O])=O;318.1516:[C]([C])=C([C])C(=O)O[C]1C([C])=[C]C2([C][C])C([C][C]=[C][C](C12[O])[O])=O;319.1497:[C]([C])=C([C])C(=O)O[C]1C([C])=[C]C2([C][C])C([C][C]=[C][C](C12[O])[O])=O;323.1545:[C]1([C])[C][C]2[C]([C]3[C]=C([C][O])[C]([C]([C]1C3=O)[O])[O])C2([C])[C]O[C]=O;335.1526:C([C])(=[C])C(=O)O[C]1C([C])=[C]C2([C][C])C([C][C]=C([C][O])[C](C12[O])[O])=O;336.1558:C([C])(=[C])C(=O)O[C]1C([C])=[C]C2([C][C])C([C][C]=C([C][O])[C](C12[O])[O])=O;354.1674:[C]([C])=C([C])C(=O)O[C]1C([C])=[C]C2([C]([C])[C][C]3[C]([C]([C])C2=O)C3([C])[C])[C]1[O];539.2667:[C]([C])[C][C]=[C][C]=[C][C]=[C]C(=O)O[C]C1([C])[C]2[C][C]([C])C34[C]=C([C])[C](C4([C](C(=[C][C]([C]21)C3=O)[C][O])[O])[O])O[C]=O 594.319268432 CNP0218517 C35H46O8 219.1788:[C15H20O+2H]+H+;301.1759:[C19H25O3]+;317.148:[C18H20O5]+H+;318.1516:[C18H20O5+H]+H+;319.1497:[C18H20O5+2H]+H+;323.1545:[C17H21O6+H]+H+;335.1526:[C18H21O6+H]+H+;336.1558:[C18H21O6+2H]+H+;354.1674:[C22H28O4-2H]+;539.2667:[C31H39O8]+ UHFFFAOYSA JDVZNXDKBCILQP 178.35130680134756 219.1788_16.0;301.1759_28.0;317.148_559.4;318.1516_111.9;319.1497_67.9;323.1545_16.4;335.1526_999.0;336.1558_155.8;354.1674_147.9;539.2667_27.6 10 17 979 979_CNP0218517 0.9257043305651809 0.6285878176202443 InChI=1S/C35H46O8/c1-22(36)41-27-18-25(7-5-23-6-8-28(37)31(15-23)40-2)42-30(19-27)24-16-29(38)33(39)32(17-24)43-26-9-12-35(20-26)14-13-34(21-35)10-3-4-11-34/h6,8,15-17,25-27,30,37-39H,3-5,7,9-14,18-21H2,1-2H3 1224.0;696.0;1168.0;708.0;1784.0;348.0;1156.0;1224.0;1224.0;1144.0;1044.0;1044.0 2 219.1788:[C]1[C][C]C2([C]1)[C][C]C3([C][C][C]([C]3)O[c][c])[C]2;233.0716:[C]([C]c1[c][c]c([c][c]1)[O])[C]([C][C]OC([C])=O)[O];283.1602:[C]1[C][C]C2([C]1)[C][C]C3([C][C][C]([C]3)Oc4[c][c][c][c]c4[O])[C]2;297.1006:[C]([C]c1[c][c]c([c][c]1)[O])[C]2[C][C]([C][C](c([c])[c])O2)OC([C])=O;301.1759:[C]1[C][C]C2([C]1)[C][C]C3([C][C][C]([C]3)Oc4[c][c][c]c(c4[O])[O])[C]2;317.148:[C]([C]c1[c][c]c(c([c]1)O[C])[O])[C]O[C]([C])c2[c]c(c([c][c]2)[O])[O];318.1516:[C]([C]c1[c][c]c(c([c]1)O[C])[O])[C]2[C][C]([C][C]([c][c])O2)OC([C])=O;319.1497:[C]([C]c1[c][c]c(c([c]1)O[C])[O])[C]2[C][C]([C][C]([c][c])O2)OC([C])=O;323.1545:C([C])(=O)O[C]1[C][C]([C])O[C]([C]1)c2[c]c(c(c([c]2)O[C]([C])[C])[O])[O];335.1526:[C][C][C]([C])Oc1[c]c([c]c(c1[O])[O])[C]2[C][C]([C][C]([C])O2)OC([C])=O;336.1558:[C][C][C]([C])Oc1[c]c([c]c(c1[O])[O])[C]2[C][C]([C][C]([C])O2)OC([C])=O;539.2667:[C]([C]c1[c][c]c(c([c]1)O[C])[O])[C]2[C][C]([C][C](c3[c]c(c(c([c]3)O[C]4[C][C]C5([C][C][C][C]5)[C]4)[O])[O])O2)OC([C])=O 594.3192684320001 CNP0090203 C35H46O8 219.1788:[C15H22O]+H+;233.0716:[C13H14O4-H]+;283.1602:[C19H23O2]+;297.1006:[C18H19O4-2H]+;301.1759:[C19H25O3]+;317.148:[C18H19O5+H]+H+;318.1516:[C18H22O5]+;319.1497:[C18H22O5]+H+;323.1545:[C17H21O6+H]+H+;335.1526:[C18H23O6]+;336.1558:[C18H23O6]+H+;539.2667:[C31H38O8]+H+ UHFFFAOYSA SNDVUKYGWZWXIC 173.13906500534335 219.1788_16.0;233.0716_16.0;283.1602_16.8;297.1006_40.0;301.1759_28.0;317.148_559.4;318.1516_111.9;319.1497_67.9;323.1545_16.4;335.1526_999.0;336.1558_155.8;539.2667_27.6 12 17 979 979_CNP0090203 0.7534241355130358 0.6084103160638208 InChI=1S/C35H46O8/c1-7-9-10-11-12-13-14-15-27(37)43-31-22(4)18-34-23(5)16-26-28(33(26,6)20-42-32(40)21(3)8-2)25(30(34)39)17-24(19-36)29(38)35(31,34)41/h8,10-15,17-18,23,25-26,28-29,31,36,38,41H,7,9,16,19-20H2,1-6H3 348.0;1392.0;1656.0;1592.0;1492.0;1144.0;1144.0;1244.0;1520.0 2 301.1759:[C]([C])=C([C])C(=O)O[C]C1([C])[C]([C])[C]1[C]C([C]([C]=[C][C])[C][C])=O;317.148:[C]([C])[C][C]=[C][C]=[C][C]=[C]C(=O)O[C]([C][C])C([C][O])([C]([C])[C]=O)[O];318.1516:[C]([C])=C([C])C(=O)O[C]C1([C])[C]2[C][C]([C])[C](C([C][C]21)=O)[C]([C][O])[O];319.1497:[C]([C])=C([C])C(=O)O[C]C1([C])[C]2[C][C]([C])[C](C([C][C]21)=O)[C]([C][O])[O];323.1545:[C]1([C])[C][C]2[C]([C]3[C]=C([C][O])[C]([C]([C]1C3=O)[O])[O])C2([C])[C]O[C]=O;335.1526:[C](=[C])C(=O)O[C]1C([C])=[C]C2([C]([C])[C])C([C][C]=C([C][O])[C](C12[O])[O])=O;336.1558:[C](=[C])C(=O)O[C]1C([C])=[C]C2([C]([C])[C])C([C][C]=C([C][O])[C](C12[O])[O])=O;354.1674:[C]([C])=C([C])C(=O)O[C]C1([C])[C]2[C][C]([C])C3([C]=C([C])[C][C]3[O])C([C]([C])[C]21)=O;539.2667:[C]([C])[C][C]=[C][C]=[C][C]=[C]C(=O)O[C]1C([C])=[C]C23[C]([C])[C][C]4[C]([C]([C]=C([C][O])[C](C12[O])[O])C3=O)C4([C])[C]O[C]=O 594.3192684320001 CNP0168582 C35H46O8 301.1759:[C19H25O3]+;317.148:[C18H21O5]+;318.1516:[C18H24O5-2H]+;319.1497:[C18H24O5-H]+;323.1545:[C17H21O6+H]+H+;335.1526:[C18H21O6+H]+H+;336.1558:[C18H21O6+2H]+H+;354.1674:[C22H28O4-2H]+;539.2667:[C31H39O8]+ UHFFFAOYSA SCHZDHKEWPROFQ 167.58134712457206 301.1759_28.0;317.148_559.4;318.1516_111.9;319.1497_67.9;323.1545_16.4;335.1526_999.0;336.1558_155.8;354.1674_147.9;539.2667_27.6 9 17 979 979_CNP0168582 0.899779881425488 0.5804328434889066 InChI=1S/C35H46O8/c1-7-9-10-11-12-13-14-15-16-27(37)42-31-22(4)19-34-23(5)17-26-28(33(26,6)43-32(40)21(3)8-2)25(30(34)39)18-24(20-36)29(38)35(31,34)41/h8,11-16,18-19,23,25-26,28-29,31,36,38,41H,7,9-10,17,20H2,1-6H3 348.0;1639.0;1392.0;1256.0;1156.0;1056.0;1392.0;1144.0;1244.0 2 219.1788:[C]([C])[C][C][C]=[C][C]=[C][C]=[C][C]O[C]C([C])=[C];301.1759:[C]([C])[C][C][C]=[C][C]=[C][C]=[C]C(=O)O[C]C([C])=[C][C]([C][C])[C]=O;317.148:[C]([C])=[C]C12[C]([C])[C][C]3[C]([C]([C]=C([C][O])[C]([C]1[O])[O])C2=O)C3([C])[O];318.1516:[C]([C])=[C]C12[C]([C])[C][C]3[C]([C]([C]=C([C][O])[C]([C]1[O])[O])C2=O)C3([C])[O];319.1497:[C]([C])=[C]C12[C]([C])[C][C]3[C]([C]([C]=C([C][O])[C]([C]1[O])[O])C2=O)C3([C])[O];323.1545:[C]([C])=C([C])C(=O)OC1([C])[C]([C])[C]1[C]([C]=C([C][O])[C]([C][O])[O])[C]=O;335.1526:[C](=[C])C(=O)O[C]1C([C])=[C]C2([C]([C])[C])C([C][C]=C([C][O])[C](C12[O])[O])=O;336.1558:[C](=[C])C(=O)O[C]1C([C])=[C]C2([C]([C])[C])C([C][C]=C([C][O])[C](C12[O])[O])=O;539.2667:[C]([C])[C][C][C]=[C][C]=[C][C]=[C]C(=O)O[C]1C([C])=[C]C23[C]([C])[C][C]4[C]([C]([C]=C([C][O])[C](C12[O])[O])C3=O)C4([C])O[C]=O 594.3192684320001 CNP0256147 C35H46O8 219.1788:[C15H20O+2H]+H+;301.1759:[C19H24O3]+H+;317.148:[C18H23O5-2H]+;318.1516:[C18H23O5-H]+;319.1497:[C18H23O5]+;323.1545:[C17H22O6]+H+;335.1526:[C18H21O6+H]+H+;336.1558:[C18H21O6+2H]+H+;539.2667:[C31H39O8]+ UHFFFAOYSA AVKGKZXBGODXFL 159.8751948463239 219.1788_16.0;301.1759_28.0;317.148_559.4;318.1516_111.9;319.1497_67.9;323.1545_16.4;335.1526_999.0;336.1558_155.8;539.2667_27.6 9 17 979 979_CNP0256147 0.8931497339553549 0.5600230647051624 InChI=1S/C41H42N2O2/c1-21(2)24-15-16-41(7)20-31(24)34-37-29(18-23(4)39(34)45-41)26-12-10-13-27(35(26)43-37)30-19-40(5,6)44-38-22(3)17-28-25-11-8-9-14-32(25)42-36(28)33(30)38/h8-14,17-18,24,30-31,42-43H,1,15-16,19-20H2,2-7H3 696.0;2032.0;2044.0;1945.0;2032.0;2132.0;1225.0;1325.0;1225.0;2448.0 2 233.0716:[c]1[c][c]c2c3[c]c([C])c(c([C]([C])[c])c3nc2[c]1)[O];301.1759:[c]1[c][c]c2c3[c]c([C])[c]c([C]([C][C]([C])[C])[c][c][c][c])c3nc2[c]1;323.1545:[c]1[c][c]c2c3[c]c([C])[c]c([C]([C][C]([C])[C])c4[c][c][c][c][c]4)c3nc2[c]1;335.1526:[c]1[c][c]c2c3[c]c([C])[c]c([C]([C])c4[c][c][c]c5c([c])[c]nc54)c3nc2[c]1;336.1558:[c]1[c][c]c2c3[c]c([C])[c]c([C]([C])c4[c][c][c]c5c([c])[c]nc54)c3nc2[c]1;339.1475:[c]1[c][c]c2c3[c]c([C])c4c([C]([C]C([C])([C])O4)c5[c][c][c][c][c]5)c3nc2[c]1;353.1643:[c]1[c][c]c2c3[c]c([C])c4c([C]([C]C([C])([C])O4)c5[c][c][c][c]c5[n])c3nc2[c]1;354.1674:[c]1[c][c]c2c3[c]c([C])c4c([C]([C]C([C])([C])O4)c5[c][c][c][c]c5[n])c3nc2[c]1;367.1766:[c]([c])c1c2[c]c([C])c3c([C]([C]C([C])([C])O3)c4[c][c][c][c]c4n[c])c2nc1[c][c];539.2667:[c]1[c][c]c2c3[c][c]c4c([C]([C]C([C])([C])O4)c5[c][c][c]c6c7[c]c([C])c8c([C]9[C]C([C])([C][C][C]9)O8)c7nc65)c3nc2[c]1 594.324628584 CNP0237601 C41H42N2O2 233.0716:[C16H12NO-H]+;301.1759:[C22H21N+H]+H+;323.1545:[C24H21N]+;335.1526:[C24H17N2+H]+H+;336.1558:[C24H17N2+2H]+H+;339.1475:[C24H21NO]+;353.1643:[C24H22N2O-H]+;354.1674:[C24H22N2O]+;367.1766:[C25H22N2O]+H+;539.2667:[C37H34N2O2]+H+ UHFFFAOYSA GCLYVMBVNJATJH 154.2534982169466 233.0716_16.0;301.1759_28.0;323.1545_16.4;335.1526_999.0;336.1558_155.8;339.1475_20.8;353.1643_799.2;354.1674_147.9;367.1766_16.8;539.2667_27.6 10 17 979 979_CNP0237601 0.7001138711840456 0.5373287624725496 InChI=1S/C35H46O8/c1-5-6-7-8-9-13-16-28(37)43-35-27(42-31(39)24-14-11-10-12-15-24)20-33(40)25(29(35)32(35,3)4)18-23(21-36)19-34(41)26(33)17-22(2)30(34)38/h10-12,14-15,17-18,25-27,29,36,40-41H,5-9,13,16,19-21H2,1-4H3 448.0;1144.0;1156.0;1056.0;1144.0;1244.0 2 317.148:[c]1[c][c][c]c([c]1)C(=O)O[C]2[C][C]([C][C]3C([C])([C])C23OC([C])=O)[O];318.1516:C1([C])=[C][C]2C([C])([C]([C]=C([C]C2(C1=O)[O])[C][O])[C]3C([C])([C])[C]3[O])[O];319.1497:C1([C])=[C][C]2C([C])([C]([C]=C([C]C2(C1=O)[O])[C][O])[C]3C([C])([C])[C]3[O])[O];335.1526:C1([C])=[C][C]2[C]([C]([C]=C([C]C2(C1=O)[O])[C][O])[C]3C([C])([C])[C]3O[C]=O)[O];336.1558:C1([C])=[C][C]2[C]([C]([C]=C([C]C2(C1=O)[O])[C][O])[C]3C([C])([C])[C]3O[C]=O)[O];539.2667:[C]([C])[C][C]C(=O)OC12[C]([C]C3([C]([C]=C([C]C4([C]3[C]=C([C])C4=O)[O])[C][O])[C]2C1([C])[C])[O])OC(c5[c][c][c][c][c]5)=O 594.3192684320001 CNP0079674 C35H46O8 317.148:[C18H19O5+H]+H+;318.1516:[C18H23O5-H]+;319.1497:[C18H23O5]+;335.1526:[C18H21O6+H]+H+;336.1558:[C18H21O6+2H]+H+;539.2667:[C31H37O8+H]+H+ UHFFFAOYSA XCZMBPWIQJRZDE 148.002549408586 317.148_559.4;318.1516_111.9;319.1497_67.9;335.1526_999.0;336.1558_155.8;539.2667_27.6 6 17 979 979_CNP0079674 0.7759483809062794 0.533793490893495 InChI=1S/C35H46O8/c1-6-7-8-9-13-16-26(37)43-34-19-22(3)33-18-21(2)30(42-31(40)23-14-11-10-12-15-23)35(33,41)28(38)24(20-36)17-25(29(33)39)27(34)32(34,4)5/h10-12,14-15,17-18,22,25,27-28,30,36,38,41H,6-9,13,16,19-20H2,1-5H3 448.0;1656.0;1492.0;1756.0;2020.0;1144.0;1044.0;1044.0;1156.0 2 233.0716:[c]([c])[c]c([c][c])C(=O)O[C](C([C])=[C])[C]([C][O])[O];261.0805:[c]1[c][c][c]c([c]1)C(=O)O[C][C]([C](C(=[C][C])[C][O])[O])[O];317.148:[c]([c])[c]c([c][c])C(=O)O[C]1C([C])=[C]C([C]([C])[C])([C]=O)C1([C][O])[O];318.1516:[c]([c])[c]c([c][c])C(=O)O[C]1C([C])=[C][C]([C][C])C1([C]([C][C][O])[O])[O];323.1545:[C]1([C])[C]C2([C]([C]3[C]=C([C][O])[C]([C]([C]1C3=O)[O])[O])C2([C])[C])O[C]=O;335.1526:[C]1([C])[C]C2([C]([C]3[C]=C([C][O])[C]([C]([C]1C3=O)[O])[O])C2([C])[C])OC([C])=O;336.1558:[C]1([C])[C]C2([C]([C]3[C]=C([C][O])[C]([C]([C]1C3=O)[O])[O])C2([C])[C])OC([C])=O;367.1766:[c]1[c][c][c]c([c]1)C(=O)O[C]2C([C])=[C]C3([C]([C])[C][C]4[C]([C]C3=O)C4([C])[C])[C]2[O];539.2667:[c]1[c][c][c]c([c]1)C(=O)O[C]2C([C])=[C]C34[C]([C])[C]C5([C]([C]([C]=C([C][O])[C](C23[O])[O])C4=O)C5([C])[C])OC([C][C][C])=O 594.3192684320001 CNP0241178 C35H46O8 233.0716:[C13H13O4]+;261.0805:[C14H14O5-H]+;317.148:[C18H19O5+H]+H+;318.1516:[C18H20O5+H]+H+;323.1545:[C17H21O6+H]+H+;335.1526:[C18H23O6]+;336.1558:[C18H23O6]+H+;367.1766:[C23H25O4+H]+H+;539.2667:[C31H37O8+H]+H+ UHFFFAOYSA SJTLTQOXTPVUHS 147.02878950013792 233.0716_16.0;261.0805_18.0;317.148_559.4;318.1516_111.9;323.1545_16.4;335.1526_999.0;336.1558_155.8;367.1766_16.8;539.2667_27.6 9 17 979 979_CNP0241178 0.7617530618340372 0.5260309019329457 InChI=1S/C35H46O8/c1-6-7-8-9-13-16-27(37)43-35-28(32(35,4)5)25-18-23(20-36)19-33(40)26(17-21(2)29(33)38)34(25,41)22(3)30(35)42-31(39)24-14-11-10-12-15-24/h10-12,14-15,17-18,22,25-26,28,30,36,40-41H,6-9,13,16,19-20H2,1-5H3 448.0;1244.0;1144.0;1244.0;1144.0;1244.0;1256.0 2 233.0716:[C]1=[C][C]2C([C]C(=[C][C]C2([C][C])[O])[C][O])(C1=O)[O];317.148:[c]1[c][c][c]c([c]1)C(=O)O[C]2[C]([C])[C]([C][C]3C([C])([C])C32O[C]=O)[O];318.1516:[c]1[c][c][c]c([c]1)C(=O)O[C]2[C]([C])[C]([C][C]3C([C])([C])C32O[C]=O)[O];335.1526:C1([C])=[C][C]2C([C]C(=[C][C]([C]3C([C])([C])[C]3O[C]=O)[C]2[O])[C][O])(C1=O)[O];336.1558:C1([C])=[C][C]2C([C]C(=[C][C]([C]3C([C])([C])[C]3O[C]=O)[C]2[O])[C][O])(C1=O)[O];339.1475:[c]1[c][c][c]c([c]1)C(=O)O[C]2[C]([C])[C]([C]([C]=C([C])[C][O])[C]3C([C])([C])[C]32)[O];539.2667:[c]1[c][c][c]c([c]1)C(=O)O[C]2[C]([C])C3([C]([C]=C([C]C4([C]3[C]=C([C])C4=O)[O])[C][O])[C]5C([C])([C])C52OC([C][C][C])=O)[O] 594.3192684320001 CNP0108113 C35H46O8 233.0716:[C13H15O4-2H]+;317.148:[C18H19O5+H]+H+;318.1516:[C18H19O5+2H]+H+;335.1526:[C18H21O6+H]+H+;336.1558:[C18H21O6+2H]+H+;339.1475:[C21H25O4-2H]+;539.2667:[C31H37O8+H]+H+ UHFFFAOYSA ZSODFQPJTVVVJG 144.89065166644818 233.0716_16.0;317.148_559.4;318.1516_111.9;335.1526_999.0;336.1558_155.8;339.1475_20.8;539.2667_27.6 7 17 979 979_CNP0108113 0.7703963632391279 0.5059728119080548 InChI=1S/C36H42N4O4/c41-28-12-10-11-24-25-14-17-37-32(33(25)38-31(24)28)26-21-36-16-7-3-1-2-4-8-18-39-20-15-27(26)35(23-39,22-30(43)44-36)34(36)40-19-9-5-6-13-29(40)42/h1,3,10-12,14,17,21,27,34,38,41H,2,4-9,13,15-16,18-20,22-23H2 653.0;1504.0;1713.0;1392.0;1392.0;1404.0;1977.0;1877.0;1877.0;2121.0 2 233.0716:[c]1[c][c]c(c2c1c3[c][c]nc([C]=[C][C][C])c3n2)[O];301.1759:[C][C]=[C][C][C]C1([C])[C]([C]([C]C(=O)O1)[C])N2[C][C][C][C][C]C2=O;317.148:[c]1[c][c]c(c2c1c3[c][c]nc(C(=[C])[C]4[C][C]N([C][C])[C][C]4)c3n2)[O];318.1516:[c]1[c][c]c(c2c1c3[c][c]nc(C(=[C])[C]4[C][C]N([C][C])[C][C]4)c3n2)[O];319.1497:[C]([C]=[C][C][C][C]([C]=[C]c1c2c([c][c]n1)c3[c][c][c]c(c3n2)[O])[O])[C];339.1475:[C]1[C][C][C]N(C([C]1)=O)[C]2C34[C]C(=O)O[C]2[C]=C([C]4[C][C][N][C]3)[c]n[c];353.1643:[C]1[C][C][C]N(C([C]1)=O)[C]2C34[C]C(=O)O[C]2[C]=C([C]4[C][C][N][C]3)[c]n[c][c];354.1674:[C]1[C][C][C]N(C([C]1)=O)[C]2C34[C]C(=O)O[C]2[C]=C([C]4[C][C][N][C]3)[c]n[c][c];367.1766:[C]1[C][C][C]N(C([C]1)=O)[C]2C34[C]C(=O)OC2([C][C])[C]=C([C]4[C][C]N([C])[C]3)[c][n];539.2667:[C](=[C])[C][C]C12[C]=C([C]3[C][C][N][C]C3([C]C(=O)O1)[C]2N4[C][C][C][C][C]C4=O)c5c6c([c][c]n5)c7[c][c][c]c(c7n6)[O] 594.320605824 CNP0426986 C36H42N4O4 233.0716:[C15H10N2O-H]+;301.1759:[C18H24NO3-H]+;317.148:[C20H19N3O]+;318.1516:[C20H19N3O]+H+;319.1497:[C20H18N2O2]+H+;339.1475:[C19H22N3O3-H]+;353.1643:[C20H23N3O3]+;354.1674:[C20H23N3O3]+H+;367.1766:[C21H27N3O3-2H]+;539.2667:[C32H34N4O4]+H+ UHFFFAOYSA AENPCLQTKXRDNM 139.36582465683423 233.0716_16.0;301.1759_28.0;317.148_559.4;318.1516_111.9;319.1497_67.9;339.1475_20.8;353.1643_799.2;354.1674_147.9;367.1766_16.8;539.2667_27.6 10 17 979 979_CNP0426986 0.6850550153647413 0.3477144614694932 InChI=1S/C35H46O8/c1-19(10-8-12-20(2)14-15-25(37)34(6,7)42)11-9-13-21(3)16-17-35(43)32(40)27-24(36)18-22(4)26-28(27)29(33(35)41)31(39)23(5)30(26)38/h11-12,16,18,25,36-39,42-43H,8-10,13-15,17H2,1-7H3 908.0;1572.0;1144.0;1836.0;1244.0;1572.0;1572.0;1672.0;1936.0 2 219.1788:[C]([C][C]=C([C])[C][C][C]C([C])([C])[O])C([C])=[C][C];261.0805:c1([C])[c]c([c]c2c1c(c([C])c(c2C([C][O])=O)[O])[O])[O];297.1006:[C][C][C]C([C])=[C][C]C1(C(c2c([c]c([C])[c]c2[c]C1=O)[O])=O)[O];301.1759:[C]([C][C]=C([C])[C][C])C([C])=[C][C][C]C([C])=[C][C]C([C]=O)([C]=O)[O];339.1475:[C]([C][C]C([C])=[C][C]C1(C(c2c([c]c([C])[c]c2[c]C1=O)[O])=O)[O])=C([C])[C];353.1643:[C]([C])C([C])=[C][C][C]C([C])=[C][C]C1(C(c2c([c]c([C])[c]c2[c]C1=O)[O])=O)[O];354.1674:[C]([C])C([C])=[C][C][C]C([C])=[C][C]C1(C(c2c([c]c([C])[c]c2[c]C1=O)[O])=O)[O];367.1766:[C]([C][C])C([C])=[C][C][C]C([C])=[C][C]C1(C(c2c([c]c([C])[c]c2[c]C1=O)[O])=O)[O];539.2667:[C]([C][C]=C([C])[C][C][C](C([C])([C])[O])[O])[C]=[C][C][C]C([C])=[C][C]C1(C(c([c][O])c2[c]c(c([C])c(c2C1=O)[O])[O])=O)[O] 594.3192684320001 CNP0270113 C35H46O8 219.1788:[C15H25O-2H]+;261.0805:[C14H11O5+H]+H+;297.1006:[C18H17O4]+;301.1759:[C19H27O3-2H]+;339.1475:[C21H22O4]+H+;353.1643:[C22H24O4]+H+;354.1674:[C22H24O4+H]+H+;367.1766:[C23H25O4+H]+H+;539.2667:[C31H39O8]+ UHFFFAOYSA KSZSKZKYKHSXLE 95.77493400299338 219.1788_16.0;261.0805_18.0;297.1006_40.0;301.1759_28.0;339.1475_20.8;353.1643_799.2;354.1674_147.9;367.1766_16.8;539.2667_27.6 9 17 979 979_CNP0270113 0.6014655978162762 0.3121892843027985 InChI=1S/C25H44F2N6O8/c1-18(34)30-16-20(26)10-13-29-23(37)7-6-22(36)28-12-4-3-5-14-33(41)25(39)9-8-24(38)31-17-21(27)11-15-32(40)19(2)35/h20-21,40-41H,3-17H2,1-2H3,(H,28,36)(H,29,37)(H,30,34)(H,31,38) 810.0;853.0;808.0;448.0;896.0;796.0;448.0 2 233.0716:[C]([C]C(=N[C][C]([C][C][N][O])F)[O])C([N][O])=O;261.0805:[C]([C]C(=N[C][C]([C][C]N([C]=O)[O])F)[O])C([N][O])=O;283.1602:[C]([C][C])[C]N=C([C][C]C(=N[C][C][C]([C]N=[C][C])F)[O])[O];301.1759:[C]([C][C])[C]N=C([C][C]C(=N[C][C][C]([C]N=C([C])[O])F)[O])[O];317.148:[C][C][C][C]N(C([C][C]C(=N[C][C]([C][C]N([C]=O)[O])F)[O])=O)[O];318.1516:[C][C][C][C]N(C([C][C]C(=N[C][C]([C][C]N([C]=O)[O])F)[O])=O)[O];319.1497:[C]([C])[C]N(C([C][C]C(=N[C][C]([C][C]N(C([C])=O)[O])F)[O])=O)[O] 594.3188688079999 CNP0426978 C25H44F2N6O8 233.0716:[C8H14FN3O4-2H]+;261.0805:[C9H14FN3O5-2H]+;283.1602:[C14H23FN3O2-H]+;301.1759:[C14H25FN3O3-H]+;317.148:[C13H22FN3O5-2H]+;318.1516:[C13H22FN3O5-H]+;319.1497:[C13H23FN3O5-H]+ UHFFFAOYSA AEBZUWLMJSOIFT 85.98983192755571 233.0716_16.0;261.0805_18.0;283.1602_16.8;301.1759_28.0;317.148_559.4;318.1516_111.9;319.1497_67.9 7 17 979 979_CNP0426978 0.5708113330426153 0.2755019659670954 InChI=1S/C25H44F2N6O8/c1-18(34)28-13-10-20(26)17-31-23(37)7-9-24(38)32(40)14-5-3-4-12-29-22(36)6-8-25(39)33(41)15-11-21(27)16-30-19(2)35/h20-21,40-41H,3-17H2,1-2H3,(H,28,34)(H,29,36)(H,30,35)(H,31,37) 896.0;570.0;896.0;796.0;696.0 2 283.1602:[C]([C][C][C]N(C([C][C]C(=N[C])[O])=O)[O])[C]N=C([C][C])[O];301.1759:[C][C][C][C][N]C([C][C]C(=N[C][C]([C][C]N=C([C])[O])F)[O])=O;317.148:[C]([C][C][C]N([C]=O)[O])[C]N=C([C][C]C(N([C][C][C]F)[O])=O)[O];318.1516:[C]([C][C][C]N([C]=O)[O])[C]N=C([C][C]C(N([C][C][C]F)[O])=O)[O];319.1497:[C]([C][C][C]N([C]=O)[O])[C]N=C([C][C]C(N([C][C][C]F)[O])=O)[O] 594.318868808 CNP0433156 C25H44F2N6O8 283.1602:[C13H23N3O4-2H]+;301.1759:[C14H23FN3O3]+H+;317.148:[C13H22FN3O5-2H]+;318.1516:[C13H22FN3O5-H]+;319.1497:[C13H22FN3O5]+ UHFFFAOYSA QJESSAMNADQCMK 75.88462814195748 283.1602_16.8;301.1759_28.0;317.148_559.4;318.1516_111.9;319.1497_67.9 5 17 979 979_CNP0433156 0.5522503509461185 0.2567973318372704 InChI=1S/C36H42N4O4/c41-30-23-35-24-39-19-10-4-2-1-3-9-17-36(44,34(35)40(30)20-11-5-6-14-31(42)43)22-27(28(35)16-21-39)32-33-26(15-18-37-32)25-12-7-8-13-29(25)38-33/h1,3,6-8,12-15,18,22,28,34,38,44H,2,4-5,9-11,16-17,19-21,23-24H2,(H,42,43) 653.0;1449.0;1001.0;1001.0 2 233.0716:[c]1[c][c]c2c3[c][c]nc([C]=[C][C]([C])[O])c3nc2[c]1;317.148:[C]([C][C][C]N1C([C]C23[C][N][C][C][C]3[C]=[C][C]([C]21)[O])=O)=[C]C(=O)[O];318.1516:[C]([C][C][C]N1C([C]C23[C][N][C][C][C]3[C]=[C][C]([C]21)[O])=O)=[C]C(=O)[O];539.2667:[C](=[C])[C][C]C1([C]=C([C]2[C][C][N][C]C32[C]C(N([C][C][C][C]=[C]C(=O)[O])[C]31)=O)c4c5c([c][c]n4)c6[c][c][c][c]c6n5)[O] 594.320605824 CNP0077778 C36H42N4O4 233.0716:[C15H10N2O-H]+;317.148:[C17H21N2O4]+;318.1516:[C17H21N2O4]+H+;539.2667:[C32H34N4O4]+H+ UHFFFAOYSA XYVSFWIZDFYJPS 70.73259882524957 233.0716_16.0;317.148_559.4;318.1516_111.9;539.2667_27.6 4 17 979 979_CNP0077778 0.555661386174047 0.1991772015795482 InChI=1S/C28H50O13/c1-13-25(30)17(31-5)10-22(36-13)39-27-15(3)38-24(12-19(27)33-7)41-28-16(4)37-23(11-20(28)34-8)40-26-14(2)35-21(29)9-18(26)32-6/h13-30H,9-12H2,1-8H3 1056.0;796.0;1056.0 2 301.1759:[C]1([C])[C][C]([C][C](O1)O[C]2[C]([C])O[C]([C][C]2O[C])O[C])O[C];317.148:[C]1([C])[C]([C]([C][C](O1)O[C]2[C]([C])O[C]([C][C]2O[C])O[C])O[C])[O];319.1497:[C]1([C])[C]([C]([C][C](O1)O[C]2[C]O[C]([C][C]2O[C])[O])O[C])O[C][O] 594.3251416599999 CNP0169887 C28H50O13 301.1759:[C15H25O6]+;317.148:[C15H26O7-H]+;319.1497:[C14H23O8]+ UHFFFAOYSA SVICIRIKJUYFAG 54.86163346661897 301.1759_28.0;317.148_559.4;319.1497_67.9 3 17 979 979_CNP0169887 0.5351866325318385 0.1970793907287353 InChI=1S/C32H50O8S/c1-18(2)19(3)11-9-12-21-13-10-14-23-22-15-16-25-30(5,6)28(40-41(36,37)38)24(34)17-31(25,7)26(22)27(35)29(32(21,23)8)39-20(4)33/h14,18,21,24-25,27-29,34-35H,3,9-13,15-17H2,1-2,4-8H3,(H,36,37,38) 896.0;1044.0;1756.0;1044.0;1756.0 2 233.0716:[C]1([C][C]([C])[C]([C])C([C])([C])[C]1O[S](=O)=O)[O];261.0805:[C]1([C]C([C])([C]([C])C([C])([C])[C]1OS([O])(=O)=O)[C])[O];301.1759:[C]1[C][C]=C2C=3[C][C][C][C]([C])C3[C]([C](C2([C])[C]1[C])OC([C])=O)[O];317.148:[C]([C])=[C][C][C][C][C]1C([C])([C])[C]([C]([C][C]1[C])[O])OS([O])(=O)=O;539.2667:[C]([C][C][C]1[C][C][C]=C2C=3[C][C][C]4C([C])([C])[C]([C]([C]C4([C])C3[C]([C](C12[C])O[C]=O)[O])[O])OS([O])(=O)=O)[C]=[C] 594.32263956 CNP0271034 C32H50O8S 233.0716:[C10H16O4S]+H+;261.0805:[C11H18O5S-H]+;301.1759:[C19H25O3]+;317.148:[C15H23O5S+H]+H+;539.2667:[C28H40O8S+2H]+H+ UHFFFAOYSA IBROYZXNTWSQEI 54.28380965411988 233.0716_16.0;261.0805_18.0;301.1759_28.0;317.148_559.4;539.2667_27.6 5 17 979 979_CNP0271034 0.5788762284142291 0.1970793907287353 InChI=1S/C32H50O8S/c1-17(2)18(3)10-11-19(4)22-13-14-23-21-12-15-25-30(6,7)28(40-41(36,37)38)24(34)16-31(25,8)26(21)27(35)29(32(22,23)9)39-20(5)33/h14,17,19,22,24-25,27-29,34-35H,3,10-13,15-16H2,1-2,4-9H3,(H,36,37,38) 896.0;1044.0;1756.0;1044.0;1756.0 2 233.0716:[C]1([C][C]([C])[C]([C])C([C])([C])[C]1O[S](=O)=O)[O];261.0805:[C]1([C]C([C])([C]([C])C([C])([C])[C]1OS([O])(=O)=O)[C])[O];301.1759:[C]=1[C][C]([C][C])C2([C])C1C=3[C][C][C][C]([C])C3[C]([C]2OC([C])=O)[O];317.148:[C]([C])=[C][C][C][C][C]1C([C])([C])[C]([C]([C][C]1[C])[O])OS([O])(=O)=O;539.2667:[C]([C][C]=[C])[C][C]1[C][C]=C2C=3[C][C][C]4C([C])([C])[C]([C]([C]C4([C])C3[C]([C](C12[C])OC([C])=O)[O])[O])OS([O])(=O)=O 594.32263956 CNP0294482 C32H50O8S 233.0716:[C10H16O4S]+H+;261.0805:[C11H18O5S-H]+;301.1759:[C19H25O3]+;317.148:[C15H23O5S+H]+H+;539.2667:[C28H40O8S+2H]+H+ UHFFFAOYSA BGABDSBXSCYPTK 54.28380965411988 233.0716_16.0;261.0805_18.0;301.1759_28.0;317.148_559.4;539.2667_27.6 5 17 979 979_CNP0294482 0.5789964080522693 1.0 InChI=1S/C21H34O8/c1-5-21(4,11-7-9-13(2)8-6-10-14(3)19(26)27)29-20-18(25)17(24)16(23)15(12-22)28-20/h5,9-10,15-18,20,22-25H,1,6-8,11-12H2,2-4H3,(H,26,27) 696.0;696.0;796.0;696.0;796.0;696.0;796.0;1256.0;696.0;348.0;1244.0;696.0;896.0;796.0;1244.0;708.0;808.0;1256.0;708.0;808.0;908.0;1168.0;448.0;348.0;448.0;896.0;348.0;448.0;1532.0 2 55.0533:C([C])([C])=[C];67.0542:[C][C][C]=[C][C];81.0705:[C]([C][C])=C([C])[C];83.0852:[C]([C][C])=C([C])[C];95.0856:[C]([C])C([C])=[C][C][C];107.0849:[C]([C][C]=[C][C])C([C])=[C];109.1016:[C]([C][C]=[C][C])C([C])=[C];111.0476:[C](=[C])C([C])([C])O[C][O];139.0786:[C]([C][C]=C([C])C(=O)[O])[C]=[C];153.0915:[C]([C][C]=C([C])C(=O)[O])C([C])=[C];169.0828:[C](=[C])C([C])([C][C])O[C]O[C][C][O];215.0926:[C](=[C])C([C])([C])O[C]1[C]([C]([C]([C]O1)[O])[O])[O];227.0924:[C](=[C])C([C])([C][C])O[C]1[C]([C]([C]([C]O1)[O])[O])[O];231.0761:[C](=[C])[C]([C])O[C]1[C]([C]([C]([C]([C][O])O1)[O])[O])[O];239.1239:[C](=[C])C([C])([C][C][C]=[C][C])O[C]([C][O])O[C][C][O];295.194:[C](=[C])C([C])([C][C][C]=C([C])[C][C][C]=C([C])C(=O)[O])O[C][C][O];296.1995:[C](=[C])C([C])([C][C][C]=C([C])[C][C][C]=C([C])C(=O)[O])O[C][C][O];297.2027:[C](=[C])C([C])([C][C][C]=C([C])[C][C][C]=[C][C])O[C]([C]([C][O])[O])[O];311.1886:[C](=[C])C([C])([C][C][C]=C([C])[C][C][C]=C([C])C(=O)[O])O[C]([C][O])[O];313.205:[C](=[C])C([C])([C][C][C]=C([C])[C][C])O[C]1[C]([C]([C]([C]([C])O1)[O])[O])[O];314.2094:[C](=[C])C([C])([C][C][C]=C([C])[C][C])O[C]1[C]([C]([C]([C]([C])O1)[O])[O])[O];315.211:[C](=[C])C([C])([C][C][C]=C([C])[C][C])O[C][C]([C]([C]([C][C][O])[O])[O])[O];317.2013:[C](=[C])C([C])([C][C][C]=C([C])[C])O[C]1[C]([C]([C]([C]([C][O])O1)[O])[O])[O];329.1971:[C](=[C])C([C])([C][C][C]=C([C])[C][C])O[C]1[C]([C]([C]([C]([C][O])O1)[O])[O])[O];331.2156:[C](=[C])C([C])([C][C][C]=C([C])[C][C])O[C]1[C]([C]([C]([C]([C][O])O1)[O])[O])[O];357.2303:[C](=[C])[C]([C][C][C]=C([C])[C][C][C]=[C][C])O[C]1[C]([C]([C]([C]([C][O])O1)[O])[O])[O];369.2314:[C](=[C])C([C])([C][C][C]=C([C])[C][C][C]=[C][C])O[C]1[C]([C]([C]([C]([C][O])O1)[O])[O])[O];370.2313:[C](=[C])C([C])([C][C][C]=C([C])[C][C][C]=[C][C])O[C]1[C]([C]([C]([C]([C][O])O1)[O])[O])[O];387.2419:[C]([C][C]=C([C])C(=O)[O])C([C])=[C][C][C]C([C])([C])O[C][C]([C]([C]([C][C][O])[O])[O])[O] 414.225368048 CNP0232150 C21H34O8 55.0533:[C4H6]+H+;67.0542:[C5H7]+;81.0705:[C6H10-H]+;83.0852:[C6H10]+H+;95.0856:[C7H12-H]+;107.0849:[C8H11]+;109.1016:[C8H11+H]+H+;111.0476:[C6H9O2-2H]+;139.0786:[C8H10O2]+H+;153.0915:[C9H13O2]+;169.0828:[C9H15O3-2H]+;215.0926:[C10H15O5]+;227.0924:[C11H17O5-2H]+;231.0761:[C10H16O6-H]+;239.1239:[C13H21O4-2H]+;295.194:[C17H26O4]+H+;296.1995:[C17H26O4+H]+H+;297.2027:[C17H26O4+2H]+H+;311.1886:[C17H26O5]+H+;313.205:[C17H27O5+H]+H+;314.2094:[C17H27O5+2H]+H+;315.211:[C17H29O5+H]+H+;317.2013:[C16H27O6+H]+H+;329.1971:[C17H29O6]+;331.2156:[C17H29O6+H]+H+;357.2303:[C19H30O6+2H]+H+;369.2314:[C20H32O6]+H+;370.2313:[C20H32O6+H]+H+;387.2419:[C20H32O7+2H]+H+ UHFFFAOYSA KHCKIJOBWGIPFP 545.1524174321986 55.0533_13.5;67.0542_13.5;81.0705_16.4;83.0852_32.2;95.0856_35.4;107.0849_17.1;109.1016_26.7;111.0476_21.6;139.0786_14.2;153.0915_13.2;169.0828_15.5;215.0926_15.5;227.0924_20.9;231.0761_13.2;239.1239_14.2;295.194_254.6;296.1995_51.6;297.2027_20.0;311.1886_25.1;313.205_580.1;314.2094_77.3;315.211_22.6;317.2013_22.9;329.1971_16.1;331.2156_999.0;357.2303_18.4;369.2314_135.3;370.2313_27.7;387.2419_151.5 29 59 1369 1369_CNP0232150 0.9846391372215418 0.999490527957438 InChI=1S/C22H30N4O4/c1-30-19-4-2-16(3-5-19)21(28)26-10-6-17-14-20(27)24(9-7-18(17)15-26)12-13-25-11-8-23-22(25)29/h2-5,17-18H,6-15H2,1H3,(H,23,29) 1349.0;1466.0;1406.0;1406.0;1306.0;1363.0;1363.0;1406.0;1113.0;1113.0;653.0;1156.0;1013.0;1670.0;1366.0;1466.0;1248.0;1048.0;1048.0;1148.0;1363.0;305.0;405.0;1977.0;2034.0;1213.0;1013.0;1113.0;653.0;753.0 2 55.0533:[C][C][C][C];60.0445:[N]([C])[C][O];67.0542:[C][C][C][C][C];81.0705:[C][C][C][C]([C])[C];83.0852:[C][C][C][C]([C])[C];95.0856:[C][C][C]([C])[C][C][C];109.1016:[C][C][C]([C])[C]([C][C])[C];111.0476:[C]([C]N([C])C([C])=O)[N];139.0786:[C]1[C]N=[C]N1[C][C][N][C]=O;153.0915:[C]1[C]N=[C]N1[C][C][N]C([C])=O;169.0828:[C]1[C]N=C(N1[C][C][N]C([C])=O)[O];215.0926:[c]1[c]c([c][c]c1[O])C(N2[C][C][C][C]([C])[C]2)=O;227.0924:[c]1[c]c([c][c][c]1)C(N2[C][C][C]([C][C]=O)[C][C]2)=O;231.0761:[c]([c]c([c])C([N][C][C][C][C][C]=O)=O)c([c])O[C];295.194:[C]1[C][C]2[C]N([C][C][C]2[C]C(N1[C][C]N([C][C])[C][O])=O)[C]=O;296.1995:[C]1[C][C]2[C]N([C][C][C]2[C]C(N1[C][C]N([C][C])[C][O])=O)[C]=O;311.1886:[c]1[c]c([c][c]c1O[C])C(N2[C][C][C]3[C][C]N([C][C][C]3[C]2)[C][C])=O;313.205:[c]1[c]c([c][c]c1O[C])C(N2[C][C][C]3[C][C]N([C][C][C]3[C]2)[C][C])=O;314.2094:[c]1[c]c([c][c]c1O[C])C(N2[C][C][C]3[C][C]N([C][C][C]3[C]2)[C][C])=O;315.211:[c]1[c]c([c][c]c1O[C])C(N2[C][C][C]3[C][C]N([C][C][C]3[C]2)[C][C])=O;317.2013:[c]1[c]c([c][c]c1O[C])C(N2[C][C][C]([C])[C]([C][C][N][C][C][N])[C]2)=O;329.1971:[c]1[c]c([c][c]c1O[C])C(N2[C][C][C]3[C]C(N([C][C][C]3[C]2)[C][C])=O)=O;331.2156:[c]1[c]c([c][c]c1O[C])C(N2[C][C][C]3[C]C(N([C][C][C]3[C]2)[C][C])=O)=O;332.2191:[c][c]c([c])C(N1[C][C][C]([C])[C]([C][C][N][C][C]N2[C][C]N=C2[O])[C]1)=O;333.218:[c]([c][c]C(N1[C][C][C]2[C]C(N([C][C][C]2[C]1)[C][C][N])=O)=O)c([c])O[C];357.2303:[c]1[c]c([c][c]c1O[C])C(N2[C][C][C][C]([C][C][N][C][C]N3[C][C]N=[C]3)[C]2)=O;369.2314:[c]1[c]c([c][c]c1O[C])C(N2[C][C][C]([C])[C]([C][C][N][C][C]N3[C][C]N=[C]3)[C]2)=O;370.2313:[c]1[c]c([c][c]c1O[C])C(N2[C][C][C]([C])[C]([C][C][N][C][C]N3[C][C]N=[C]3)[C]2)=O;387.2419:[c]1[c]c([c][c]c1O[C])C(N2[C][C][C]([C])[C]([C][C][N][C][C]N3[C][C]N=C3[O])[C]2)=O;388.2426:[c]1[c]c([c][c]c1O[C])C(N2[C][C][C]([C])[C]([C][C][N][C][C]N3[C][C]N=C3[O])[C]2)=O 414.22670543999993 CNP0034586 C22H30N4O4 55.0533:[C4H6]+H+;60.0445:[C2H3NO+2H]+H+;67.0542:[C5H8-H]+;81.0705:[C6H10-H]+;83.0852:[C6H10]+H+;95.0856:[C7H12-H]+;109.1016:[C8H14-H]+;111.0476:[C5H8N2O-H]+;139.0786:[C6H7N3O+H]+H+;153.0915:[C7H9N3O+H]+H+;169.0828:[C7H11N3O2]+;215.0926:[C13H14NO2-H]+;227.0924:[C14H13NO2]+;231.0761:[C13H14NO3-H]+;295.194:[C15H23N3O3+H]+H+;296.1995:[C15H23N3O3+2H]+H+;311.1886:[C19H25N2O2-2H]+;313.205:[C19H25N2O2]+;314.2094:[C19H25N2O2]+H+;315.211:[C19H25N2O2+H]+H+;317.2013:[C18H25N3O2+H]+H+;329.1971:[C19H25N2O3]+;331.2156:[C19H25N2O3+H]+H+;332.2191:[C18H26N4O2+H]+H+;333.218:[C18H24N3O3+2H]+H+;357.2303:[C20H26N4O2+2H]+H+;369.2314:[C21H28N4O2]+H+;370.2313:[C21H28N4O2+H]+H+;387.2419:[C21H30N4O3]+H+;388.2426:[C21H30N4O3+H]+H+ UHFFFAOYSA UXMKKCHABUPQTL 544.8746775165819 55.0533_13.5;60.0445_24.5;67.0542_13.5;81.0705_16.4;83.0852_32.2;95.0856_35.4;109.1016_26.7;111.0476_21.6;139.0786_14.2;153.0915_13.2;169.0828_15.5;215.0926_15.5;227.0924_20.9;231.0761_13.2;295.194_254.6;296.1995_51.6;311.1886_25.1;313.205_580.1;314.2094_77.3;315.211_22.6;317.2013_22.9;329.1971_16.1;331.2156_999.0;332.2191_151.5;333.218_13.2;357.2303_18.4;369.2314_135.3;370.2313_27.7;387.2419_151.5;388.2426_58.0 30 59 1369 1369_CNP0034586 1.0 0.9691084747002312 InChI=1S/C24H31NO5/c1-14-16-6-7-19(26)18(21(16)30-22(28)17(14)8-20(27)29-5)11-25-13-24(4)10-15(25)9-23(2,3)12-24/h6-7,15,26H,8-13H2,1-5H3/p+1 796.0;1406.0;1406.0;1306.0;1406.0;1201.0;1001.0;796.0;1432.0;1044.0;1256.0;2020.0;1056.0;1672.0;1572.0;765.0;1256.0;1156.0;1056.0;1256.0;1056.0;1056.0;1156.0;1508.0;896.0;1060.0;1772.0;2032.0;1244.0;2020.0;448.0;808.0;708.0;708.0;808.0 2 55.0533:[C]([C])([C])[C];67.0542:[C][C][C]([C])[C];81.0705:[C][C]C([C])([C])[C];83.0852:[C][C]C([C])([C])[C];95.0856:[C]([C])[C]C([C])([C])[C];107.0849:[C]1[C][C]([C])[C][C]([C])[C]1;109.1016:[C]1[C][C]([C])[C][C]([C])[C]1;111.0476:[c]([C])[c][C]C(=O)O[C];112.9908:[c]([C]C(=O)[O])c(=O)o;134.9965:[c]1[c][c]c([c]c1[O])oc=O;138.9911:c([C]C(=O)O[C])([c])c(=O)o;139.0786:c([C])([c][c])[c][C]C(=O)O[C];141.0197:c([C]C(=O)O[C])([c])c(=O)o;167.0221:[c]1[c]c([C]C(=O)O[C])c(=O)o[c]1;178.0206:c1([c])[c]c([C]C(=O)O[C])c(=O)o[c]1;231.0761:[c]1[c]c2c([C])c([C][C]=O)c(=O)oc2c([C])c1[O];295.194:[c]1[c]c(c([C])[c])[c]c([C][N+]2[C]C3([C])[C][C]2[C]C([C])([C])[C]3)c1[O];296.1995:[c]1[c]c(c([C])[c])[c]c([C][N+]2[C]C3([C])[C][C]2[C]C([C])([C])[C]3)c1[O];297.2027:[c]1[c]c(c([C])[c])[c]c([C][N+]2[C]C3([C])[C][C]2[C]C([C])([C])[C]3)c1[O];311.1886:[c]1[c]c(c([C])[c])c(c([C][N+]2[C]C3([C])[C][C]2[C]C([C])([C])[C]3)c1[O])o;313.205:[c]1[c]c(c([C])[c])c(c([C][N+]2[C]C3([C])[C][C]2[C]C([C])([C])[C]3)c1[O])o;314.2094:[c]1[c]c(c([C])[c])c(c([C][N+]2[C]C3([C])[C][C]2[C]C([C])([C])[C]3)c1[O])o;315.211:[c]1[c]c(c([C])[c])c(c([C][N+]2[C]C3([C])[C][C]2[C]C([C])([C])[C]3)c1[O])o;317.2013:[c]1[c]c([c])c(c([C][N+]2[C]C3([C])[C][C]2[C]C([C])([C])[C]3)c1[O])oc=O;329.1971:[c]1[c]c2[c][c]c(=O)oc2c([C][N+]3[C]C4([C])[C][C]3[C]C([C])([C])[C]4)c1[O];331.2156:[c]1[c]c([c][C])c(c([C][N+]2[C]C3([C])[C][C]2[C]C([C])([C])[C]3)c1[O])oc=O;332.2191:c1([C])[c]c(c([C][N+]2[C]C3([C])[C][C]2[C]C([C])([C])[C]3)[c][O])oc(c1[C])=O;333.218:c([C])([c]c([c][C][N+]1[C]C2([C])[C][C]1[C]C([C])([C])[C]2)o)[c][C]C(=O)O[C];341.1313:[c]1[c]c2[c]c([C]C(=O)O[C])c(=O)oc2c([C][N+]3[C]C([C])([C][C]3)[C])c1[O];349.2246:[c]([C])c([C]C(=O)O[C])c(=O)o[c][c][C][N+]1[C]C([C])([C][C]1)[C]C([C])([C])[C];357.2303:[c]1[c]c2c([C])c([C])c(=O)oc2c([C][N+]3[C]C4([C])[C][C]3[C]C([C])([C])[C]4)c1[O];369.2314:[c]1[c]c(c([C])[c][C]C(=O)O[C])[c]c([C][N+]2[C]C3([C])[C][C]2[C]C([C])([C])[C]3)c1[O];370.2313:[c]1[c]c(c([C])[c][C]C(=O)O[C])[c]c([C][N+]2[C]C3([C])[C][C]2[C]C([C])([C])[C]3)c1[O];387.2419:[c]1[c]c(c([C])[c][C]C(=O)O[C])c(c([C][N+]2[C]C3([C])[C][C]2[C]C([C])([C])[C]3)c1[O])o;388.2426:[c]1[c]c(c([C])[c][C]C(=O)O[C])c(c([C][N+]2[C]C3([C])[C][C]2[C]C([C])([C])[C]3)c1[O])o 414.22749954408994 CNP0031678 C24H32NO5+ 55.0533:[C4H8-H]+;67.0542:[C5H8-H]+;81.0705:[C6H10-H]+;83.0852:[C6H10]+H+;95.0856:[C7H12-H]+;107.0849:[C8H13-2H]+;109.1016:[C8H13]+;111.0476:[C6H8O2-H]+;112.9908:[C4H2O4-H]+;134.9965:[C7H3O3]+;138.9911:[C6H5O4-2H]+;139.0786:[C8H9O2+H]+H+;141.0197:[C6H5O4]+;167.0221:[C8H5O4+H]+H+;178.0206:[C9H6O4]+;231.0761:[C13H9O4+H]+H+;295.194:[C20H27NO-2H]+;296.1995:[C20H27NO-H]+;297.2027:[C20H27NO]+;311.1886:[C20H27NO2-2H]+;313.205:[C20H27NO2]+;314.2094:[C20H27NO2]+H+;315.211:[C20H27NO2+H]+H+;317.2013:[C19H24NO3+2H]+H+;329.1971:[C20H24NO3+2H]+H+;331.2156:[C20H27NO3+H]+H+;332.2191:[C20H27NO3+2H]+H+;333.218:[C20H29NO3+H]+H+;341.1313:[C19H21NO5-2H]+;349.2246:[C20H29NO4+H]+H+;357.2303:[C22H29NO3+H]+H+;369.2314:[C23H32NO3-H]+;370.2313:[C23H32NO3]+;387.2419:[C23H32NO4]+H+;388.2426:[C23H32NO4+H]+H+ UHFFFAOYSA FMZMZERQRMDNSC 528.3118277368618 55.0533_13.5;67.0542_13.5;81.0705_16.4;83.0852_32.2;95.0856_35.4;107.0849_17.1;109.1016_26.7;111.0476_21.6;112.9908_61.2;134.9965_17.4;138.9911_15.1;139.0786_14.2;141.0197_13.2;167.0221_58.0;178.0206_14.5;231.0761_13.2;295.194_254.6;296.1995_51.6;297.2027_20.0;311.1886_25.1;313.205_580.1;314.2094_77.3;315.211_22.6;317.2013_22.9;329.1971_16.1;331.2156_999.0;332.2191_151.5;333.218_13.2;341.1313_12.9;349.2246_58.0;357.2303_18.4;369.2314_135.3;370.2313_27.7;387.2419_151.5;388.2426_58.0 35 59 1369 1369_CNP0031678 0.9739393907708136 0.967047591422428 InChI=1S/C21H34O8/c1-12(11-14(22)23)7-10-21(27)19(3,4)8-6-9-20(21,5)29-18-17(26)16(25)15(24)13(2)28-18/h7,10-11,13,15-18,24-27H,6,8-9H2,1-5H3,(H,22,23) 796.0;708.0;808.0;908.0;1168.0;696.0;612.0;348.0;796.0;448.0;1244.0;1256.0;348.0;612.0;348.0;448.0;1616.0;1144.0;1244.0;1244.0;1056.0;1056.0;1056.0;1156.0 2 55.0533:[C]([C])([C])[C];67.0542:[C]=[C]C([C])=[C];83.0852:[C]([C][C])[C]([C])[C];109.1016:[C]([C][C][C][C])[C]([C])[C];111.0476:[C]=[C]C([C])=[C]C(=O)[O];169.0828:[C](=[C][C]=[C]C(=O)[O])[C]([C]([C])[C])[O];215.0926:[C][C][C][C]([C])O[C]1[C]([C]([C]([C]O1)[O])[O])[O];231.0761:[C]1([C])[C]([C]([C]([C](O1)OC([C])([C])[C][O])[O])[O])[O];239.1239:[C](=[C]C([C])=[C]C(=O)[O])C(C([C])([C])[C])([C]([C])[O])[O];295.194:[C]1[C][C]C([C])(C([C]=[C]C([C])=[C])(C1([C])[C])[O])O[C][C]([C][O])[O];296.1995:[C]1[C][C]C([C])(C([C]=[C]C([C])=[C])(C1([C])[C])[O])O[C][C]([C][O])[O];297.2027:[C]1[C][C]C([C])(C([C]=[C]C([C])=[C])(C1([C])[C])[O])O[C][C]([C][O])[O];311.1886:[C]1[C][C]C([C])(C([C]=[C]C([C])=[C]C(=O)[O])(C1([C])[C])[O])O[C][C][O];313.205:[C]1[C][C]C([C])(C([C]=[C])(C1([C])[C])[O])O[C]2[C]([C]([C][C]([C])O2)[O])[O];314.2094:[C]1[C][C]C([C])(C([C]=[C])(C1([C])[C])[O])O[C]2[C]([C]([C][C]([C])O2)[O])[O];315.211:[C]1[C][C]C([C])(C([C]=[C])(C1([C])[C])[O])O[C][C]([C]([C]([C][C])[O])[O])[O];317.2013:[C]1[C][C]C([C])(C([C])(C1([C])[C])[O])O[C]2[C]([C]([C]([C]([C])O2)[O])[O])[O];329.1971:[C]1[C][C]C([C])(C([C]=[C])(C1([C])[C])[O])O[C]2[C]([C]([C]([C]([C])O2)[O])[O])[O];331.2156:[C]1[C][C]C([C])(C([C]=[C])(C1([C])[C])[O])O[C]2[C]([C]([C]([C]([C])O2)[O])[O])[O];341.1313:[C]([C])C([C])([C]([C]=[C][C]=[C]C(=O)[O])[O])O[C]1[C]([C]([C]([C]([C])O1)[O])[O])[O];357.2303:[C]1[C][C]C([C])(C([C]=[C][C][C])(C1([C])[C])[O])O[C]2[C]([C]([C]([C]([C])O2)[O])[O])[O];369.2314:[C]1[C][C]C([C])(C([C]=[C]C([C])=[C])(C1([C])[C])[O])O[C]2[C]([C]([C]([C]([C])O2)[O])[O])[O];370.2313:[C]1[C][C]C([C])(C([C]=[C]C([C])=[C])(C1([C])[C])[O])O[C]2[C]([C]([C]([C]([C])O2)[O])[O])[O];387.2419:[C](=[C]C([C])=[C]C(=O)[O])C(C([C])([C])[C])(C([C])([C])O[C][C]([C]([C]([C][C])[O])[O])[O])[O] 414.225368048 CNP0295966 C21H34O8 55.0533:[C4H8-H]+;67.0542:[C5H6]+H+;83.0852:[C6H12-H]+;109.1016:[C8H15-2H]+;111.0476:[C6H7O2]+;169.0828:[C9H11O3+H]+H+;215.0926:[C10H17O5-2H]+;231.0761:[C10H17O6-2H]+;239.1239:[C13H19O4]+;295.194:[C17H27O4]+;296.1995:[C17H27O4]+H+;297.2027:[C17H27O4+H]+H+;311.1886:[C17H26O5]+H+;313.205:[C17H27O5+H]+H+;314.2094:[C17H27O5+2H]+H+;315.211:[C17H29O5+H]+H+;317.2013:[C16H28O6]+H+;329.1971:[C17H29O6]+;331.2156:[C17H29O6+H]+H+;341.1313:[C16H23O8-2H]+;357.2303:[C19H32O6]+H+;369.2314:[C20H32O6]+H+;370.2313:[C20H32O6+H]+H+;387.2419:[C20H32O7+2H]+H+ UHFFFAOYSA IJMGPKZDOWELNX 527.1883322359217 55.0533_13.5;67.0542_13.5;83.0852_32.2;109.1016_26.7;111.0476_21.6;169.0828_15.5;215.0926_15.5;231.0761_13.2;239.1239_14.2;295.194_254.6;296.1995_51.6;297.2027_20.0;311.1886_25.1;313.205_580.1;314.2094_77.3;315.211_22.6;317.2013_22.9;329.1971_16.1;331.2156_999.0;341.1313_12.9;357.2303_18.4;369.2314_135.3;370.2313_27.7;387.2419_151.5 24 59 1369 1369_CNP0295966 0.9679598038370535 0.963063787093648 InChI=1S/C22H30N4O4/c1-14(2)11-17-22(30)26(5)18(12-16-9-7-6-8-10-16)21(29)23-13-19(27)25(4)15(3)20(28)24-17/h6-10,12,14-15,17H,11,13H2,1-5H3,(H,23,29)(H,24,28) 1001.0;1324.0;1453.0;1353.0;1001.0;1378.0;1013.0;958.0;1115.0;710.0;970.0;1058.0;958.0;1001.0;1101.0;1058.0;1013.0;1213.0;753.0;1761.0;1158.0;653.0;753.0;1877.0;753.0;1977.0;2077.0;1353.0;1113.0;1213.0;653.0;753.0 2 55.0533:[C]([C])[C][C];67.0542:[c]([c][c][c])[c];81.0705:[C]([C])([C])[C][C][C];83.0852:[C]([C])([C])[C][C][C];111.0476:C(=[C])(C(=N[C])[O])[N][C];139.0786:[C]([C])([C]=[N])N([C])C([C][N])=O;153.0915:[C]([C])([C])[C][C](C([N][C])=O)N=[C];169.0828:C(=[C])(C(=N[C]C([N][C])=O)[O])[N][C];199.0577:[c]1[c][c][c]c([c]1)[C]=[C]C(=N[C]C([N])=O)[O];215.0926:[c]1[c][c][c]c([c]1)[C]=[C]C(=N[C]C([N][C])=O)[O];227.0924:[c]1[c][c][c]c([c]1)[C]=C([C]=N[C]C([N][C])=O)[N][C];231.0761:[c]1[c][c][c]c([c]1)[C]=C(C(=N[C][C]=O)[O])[N][C]=O;239.1239:[C]([C])(C(=[N])[O])N([C])C([C]N=C(C(=[C])[N][C])[O])=O;295.194:[C]([C])([C])[C][C]C(N([C])C(=[C])C(=N[C]C(N([C])[C][C])=O)[O])=O;296.1995:[C]([C])([C])[C][C]C(N([C])C(=[C])C(=N[C]C(N([C])[C][C])=O)[O])=O;297.2027:[C]([C])([C])[C][C](C(N([C])C(=[C])C(=[N])[O])=O)N=C([C]([C])[N][C])[O];311.1886:[c]1[c][c][c]c([c]1)[C]=[C]N([C])C([C]([C][C]([C])[C])N=[C][C]([C])[N][C])=O;313.205:[c]1[c][c][c]c([c]1)[C]=[C]N([C])C([C]([C][C]([C])[C])N=[C][C]([C])[N][C])=O;314.2094:[C]([C])([C])[C][C](C([N][C])=O)N=C([C]([C])N([C])C([C]N=[C][O])=O)[O];315.211:[c]1[c][c][c]c([c]1)[C]=C([C][O])N([C])[C][C]([C][C]([C])[C])N=C([C][C])[O];317.2013:[c]1[c][c][c]c([c]1)[C]=[C]N([C])C([C]([C][C]([C])[C])N=C([C]([C])[N])[O])=O;329.1971:[c]1[c][c][c]c([c]1)[C]=[C]N([C])C([C]([C][C]([C])[C])N=C([C]([C])[N][C])[O])=O;331.2156:[c]1[c][c][c]c([c]1)[C]=[C]N([C])C([C]([C][C]([C])[C])N=C([C]([C])[N][C])[O])=O;333.218:[c]([c])[c][C]=C(C(=N[C]C(N([C])[C][C])=O)[O])N([C])C([C][C][C]([C])[C])=O;341.1313:[c]1[c][c][c]c([c]1)[C]=C2C(=N[C]C([N][C]([C])C(=N[C]C(N2[C])=O)[O])=O)[O];349.2246:[c]([c])[c][C]=C(C(=N[C])[O])N([C])C([C]([C][C]([C])[C])N=C([C]([C])[N][C])[O])=O;350.2283:[c]([c])[c][C]=C(C(=N[C])[O])N([C])C([C]([C][C]([C])[C])N=C([C]([C])[N][C])[O])=O;357.2303:[c]1[c][c][c]c([c]1)[C]=C(C(=[N])[O])N([C])[C][C]([C][C]([C])[C])N=C([C]([C])[N][C])[O];369.2314:[c]1[c][c][c]c([c]1)[C]=C(C(=N[C])[O])N([C])C([C]([C][C]([C])[C])N=[C][C]([C])[N][C])=O;370.2313:[c]1[c][c][c]c([c]1)[C]=C(C(=N[C])[O])N([C])C([C]([C][C]([C])[C])N=[C][C]([C])[N][C])=O;387.2419:[c]1[c][c][c]c([c]1)[C]=C(C(=N[C])[O])N([C])C([C]([C][C]([C])[C])N=C([C]([C])[N][C])[O])=O;388.2426:[c]1[c][c][c]c([c]1)[C]=C(C(=N[C])[O])N([C])C([C]([C][C]([C])[C])N=C([C]([C])[N][C])[O])=O 414.22670544 CNP0171770 C22H30N4O4 55.0533:[C4H7]+;67.0542:[C5H5+H]+H+;81.0705:[C6H10-H]+;83.0852:[C6H10]+H+;111.0476:[C5H7N2O]+;139.0786:[C6H7N3O+H]+H+;153.0915:[C8H12N2O]+H+;169.0828:[C7H10N3O2]+H+;199.0577:[C11H9N2O2-2H]+;215.0926:[C12H12N2O2-H]+;227.0924:[C13H12N3O]+H+;231.0761:[C12H9N2O3+H]+H+;239.1239:[C10H15N4O3]+;295.194:[C15H24N3O3]+H+;296.1995:[C15H24N3O3+H]+H+;297.2027:[C14H23N4O3+H]+H+;311.1886:[C19H24N3O]+H+;313.205:[C19H24N3O+2H]+H+;314.2094:[C14H24N4O4+H]+H+;315.211:[C19H25N2O2+H]+H+;317.2013:[C18H24N3O2+2H]+H+;329.1971:[C19H27N3O2]+;331.2156:[C19H27N3O2+H]+H+;333.218:[C18H26N3O3]+H+;341.1313:[C17H18N4O4-H]+;349.2246:[C18H27N4O3+H]+H+;350.2283:[C18H27N4O3+2H]+H+;357.2303:[C20H28N4O2]+H+;369.2314:[C21H27N4O2+H]+H+;370.2313:[C21H27N4O2+2H]+H+;387.2419:[C21H30N4O3]+H+;388.2426:[C21H30N4O3+H]+H+ UHFFFAOYSA SIIRBDOFKDACOK 525.0165516755104 55.0533_13.5;67.0542_13.5;81.0705_16.4;83.0852_32.2;111.0476_21.6;139.0786_14.2;153.0915_13.2;169.0828_15.5;199.0577_17.1;215.0926_15.5;227.0924_20.9;231.0761_13.2;239.1239_14.2;295.194_254.6;296.1995_51.6;297.2027_20.0;311.1886_25.1;313.205_580.1;314.2094_77.3;315.211_22.6;317.2013_22.9;329.1971_16.1;331.2156_999.0;333.218_13.2;341.1313_12.9;349.2246_58.0;350.2283_14.8;357.2303_18.4;369.2314_135.3;370.2313_27.7;387.2419_151.5;388.2426_58.0 32 59 1369 1369_CNP0171770 0.9702460909550799 0.950601591252716 InChI=1S/C24H31NO5/c1-4-5-6-20(13-19-11-12-25-16-19)23(30-17(2)26)15-21(27)9-7-18-8-10-22(28)24(14-18)29-3/h8,10-12,14,16,20,23H,4-7,9,13,15H2,1-3H3/p+1 1144.0;1144.0;1144.0;796.0;1672.0;1772.0;1572.0;960.0;1044.0;1244.0;1044.0;1291.0;1144.0;1044.0;1044.0;1144.0;1056.0;1156.0;1256.0;1420.0;696.0;1044.0;960.0;1060.0;1091.0;796.0;2120.0;1303.0;1439.0;1439.0;696.0;796.0 2 55.0533:[C][C][C]=[C];67.0542:[C]=[C]C([C])=[C];81.0705:[C][C]C([C]=[C])=[C];83.0852:[C]([C])[C][C][C][C];95.0856:[C]([C])[C][C][C][C][c];107.0849:[C]([C])[C][C][C][C][c][c];109.1016:[C]([C])[C][C][C][C][c][c];111.0476:[C](=[C])C(C([C])=[O+][C])=O;139.0786:[C]([C][C]=[C][C]=[O+][C])C([C])=O;153.0915:[C]([C]C([C]=[C])=[C][C]=[O+][C])[C]=O;169.0828:[C]([C][C]=[C])C([C][C]OC([C])=[O+])=O;231.0761:[C]([C]C=1[C]=[C]C([C][C]1)=O)C([C][C]OC([C])=[O+])=O;239.1239:[C]([C]C([C]=[C])=[C][C]=[O+][C])C([C][C]OC([C])=[O+])=O;295.194:[C]([C])[C][C][C]([C])[C]([C]C([C][C][C]=[C][C]=[O+][C])=O)OC([C])=[O+];296.1995:[C]([C])[C][C][C]([C])[C]([C]C([C][C][C]=[C][C]=[O+][C])=O)OC([C])=[O+];297.2027:[C]([C])[C][C][C]([C])[C]([C]C([C][C][C]=[C][C]=[O+][C])=O)OC([C])=[O+];311.1886:[C]([C])[C][C][C]([C]c1[c][c][n-][c]1)[C][C]C([C][C]C([C]=[C][C]=O)=[C])=O;313.205:[C]([C])[C][C][C]([C]c1[c][c][n-][c]1)[C][C]C([C][C]C([C]=[C][C]=O)=[C])=O;314.2094:[C]([C])[C][C][C]([C]c1[c][c][n-][c]1)[C][C]C([C][C]C([C]=[C][C]=O)=[C])=O;315.211:[C]([C])[C][C][C]([C]c1[c][c][n-][c]1)[C][C]C([C][C]C([C])=[C][C]=[O+][C])=O;317.2013:[C]([C])[C][C][C]([C]c1[c][c][n-][c]1)[C]([C]C([C][C][C]=[C])=O)OC([C])=[O+];329.1971:[C]([C])[C][C]([C]c1[c][c][n-][c]1)[C]([C]C([C][C]C([C]=[C])=[C])=O)OC([C])=[O+];331.2156:[C]([C])[C][C][C]([C]c1[c][c][n-][c]1)[C]([C]C([C][C]C([C])=[C])=O)OC([C])=[O+];332.2191:[C]([C])[C][C][C]([C]c1[c][c][n-][c]1)[C]([C]C([C][C]C([C])=[C])=O)OC([C])=[O+];333.218:[C]([C])[C][C][C]([C])[C]([C][C][C][C]C=1[C]=[C]C(C([C]1)=[O+][C])=O)OC([C])=[O+];341.1313:[C]([C]C=1[C]=[C]C(C([C]1)=[O+][C])=O)C([C][C]([C][C]c2[c][c][n-][c]2)O[C]=[O+])=O;349.2246:[C]([C])[C][C][C]([C][c][c])[C]([C]C([C][C]C([C]=[C])=[C][C]=[O+][C])=O)OC([C])=[O+];357.2303:[C]([C])[C][C][C]([C]c1[c][c][n-][c]1)[C]([C][C][C][C]C=2[C]=[C]C(C([C]2)=[O+][C])=O)[O];369.2314:[C]([C])[C][C][C]([C]c1[c][c][n-][c]1)[C]([C]C([C][C]C([C]=[C])=[C][C]=[O+][C])=O)O[C][C];370.2313:[C]([C])[C][C][C]([C]c1[c][c][n-][c]1)[C]([C][C][C][C]C([C]=[C])=[C][C]=[O+][C])OC([C])=[O+];387.2419:[C]([C])[C][C][C]([C]c1[c][c][n-][c]1)[C]([C]C([C][C]C([C]=[C])=[C][C]=[O+][C])=O)OC([C])=[O+];388.2426:[C]([C])[C][C][C]([C]c1[c][c][n-][c]1)[C]([C]C([C][C]C([C]=[C])=[C][C]=[O+][C])=O)OC([C])=[O+] 414.2274995440901 CNP0064571 C24H32NO5+ 55.0533:[C4H5+H]+H+;67.0542:[C5H5+H]+H+;81.0705:[C6H7+H]+H+;83.0852:[C6H12-H]+;95.0856:[C7H12-H]+;107.0849:[C8H13-2H]+;109.1016:[C8H13]+;111.0476:[C6H6O2]+H+;139.0786:[C8H10O2]+H+;153.0915:[C9H10O2+2H]+H+;169.0828:[C9H12O3]+H+;231.0761:[C13H13O4-2H]+;239.1239:[C13H17O4+H]+H+;295.194:[C17H27O4]+;296.1995:[C17H27O4]+H+;297.2027:[C17H27O4+H]+H+;311.1886:[C20H25NO2]+;313.205:[C20H25NO2+H]+H+;314.2094:[C20H25NO2+2H]+H+;315.211:[C20H27NO2+H]+H+;317.2013:[C19H27NO3]+;329.1971:[C20H26NO3]+H+;331.2156:[C20H28NO3]+H+;332.2191:[C20H28NO3+H]+H+;333.218:[C20H29O4]+;341.1313:[C19H20NO5-H]+;349.2246:[C21H30O4+2H]+H+;357.2303:[C22H28NO3+2H]+H+;369.2314:[C23H30NO3]+H+;370.2313:[C23H32NO3]+;387.2419:[C23H32NO4]+H+;388.2426:[C23H32NO4+H]+H+ UHFFFAOYSA LORYKKSPXKIGKC 518.222755486313 55.0533_13.5;67.0542_13.5;81.0705_16.4;83.0852_32.2;95.0856_35.4;107.0849_17.1;109.1016_26.7;111.0476_21.6;139.0786_14.2;153.0915_13.2;169.0828_15.5;231.0761_13.2;239.1239_14.2;295.194_254.6;296.1995_51.6;297.2027_20.0;311.1886_25.1;313.205_580.1;314.2094_77.3;315.211_22.6;317.2013_22.9;329.1971_16.1;331.2156_999.0;332.2191_151.5;333.218_13.2;341.1313_12.9;349.2246_58.0;357.2303_18.4;369.2314_135.3;370.2313_27.7;387.2419_151.5;388.2426_58.0 32 59 1369 1369_CNP0064571 0.9597507810713871 0.9341768544495184 InChI=1S/C24H31NO5/c1-4-18(13-20-11-12-25-16-20)6-9-22(30-17(2)26)15-21(27)8-5-19-7-10-23(28)24(14-19)29-3/h7,10-12,14,16,18,22H,4-6,8-9,13,15H2,1-3H3/p+1 796.0;1144.0;1144.0;796.0;1572.0;1574.0;1572.0;960.0;1044.0;1244.0;896.0;1291.0;1044.0;1044.0;1044.0;1144.0;1056.0;1156.0;1256.0;1420.0;696.0;1044.0;960.0;1060.0;1091.0;2120.0;1303.0;1439.0;1439.0;696.0;796.0 2 55.0533:[C]([C])[C][C];67.0542:[C]=[C]C([C])=[C];81.0705:[C][C]C([C]=[C])=[C];83.0852:[C]([C])[C]([C][C])[C];95.0856:[C]([C])[C]([C])[C][c][c];107.0849:[C]([C])[C][C]c([c][c])[c];109.1016:[C]([C])[C]([C][C])[C][c][c];111.0476:[C](=[C])C(C([C])=[O+][C])=O;139.0786:[C]([C][C]=[C][C]=[O+][C])C([C])=O;153.0915:[C]([C]C([C]=[C])=[C][C]=[O+][C])[C]=O;169.0828:[C]([C])C([C][C]([C][C])OC([C])=[O+])=O;231.0761:[C]([C]C=1[C]=[C]C([C][C]1)=O)C([C][C]OC([C])=[O+])=O;239.1239:[C]([C][C]=[C][C]=[O+][C])C([C][C]([C][C])OC([C])=[O+])=O;295.194:[C]([C])[C]([C][C][C]([C]C([C][C][C]=[C][C]=[O+][C])=O)OC([C])=[O+])[C];296.1995:[C]([C])[C]([C][C][C]([C]C([C][C][C]=[C][C]=[O+][C])=O)OC([C])=[O+])[C];297.2027:[C]([C])[C]([C][C][C]([C]C([C][C][C]=[C][C]=[O+][C])=O)OC([C])=[O+])[C];311.1886:[C]([C])[C]([C][C][C][C]C([C][C]C([C]=[C][C]=O)=[C])=O)[C]c1[c][c][n-][c]1;313.205:[C]([C])[C]([C][C][C][C]C([C][C]C([C]=[C][C]=O)=[C])=O)[C]c1[c][c][n-][c]1;314.2094:[C]([C])[C]([C][C][C][C]C([C][C]C([C]=[C][C]=O)=[C])=O)[C]c1[c][c][n-][c]1;315.211:[C]([C])[C]([C][C][C][C]C([C][C]C([C])=[C][C]=[O+][C])=O)[C]c1[c][c][n-][c]1;317.2013:[C]([C])[C]([C][C][C]([C]C([C][C][C]=[C])=O)OC([C])=[O+])[C]c1[c][c][n-][c]1;329.1971:[C]([C]C([C]=[C])=[C])C([C][C]([C][C][C]([C])[C]c1[c][c][n-][c]1)OC([C])=[O+])=O;331.2156:[C]([C])[C]([C][C][C]([C]C([C][C]C([C])=[C])=O)OC([C])=[O+])[C]c1[c][c][n-][c]1;332.2191:[C]([C])[C]([C][C][C]([C]C([C][C]C([C])=[C])=O)OC([C])=[O+])[C]c1[c][c][n-][c]1;333.218:[C]([C])[C]([C][C][C]([C][C][C][C]C=1[C]=[C]C(C([C]1)=[O+][C])=O)OC([C])=[O+])[C];349.2246:[C]([C])[C]([C][C][C]([C]C([C][C]C([C]=[C])=[C][C]=[O+][C])=O)OC([C])=[O+])[C][c][c];357.2303:[C]([C])[C]([C][C][C]([C][C][C][C]C=1[C]=[C]C(C([C]1)=[O+][C])=O)[O])[C]c2[c][c][n-][c]2;369.2314:[C]([C])[C]([C][C][C]([C]C([C][C]C([C]=[C])=[C][C]=[O+][C])=O)O[C][C])[C]c1[c][c][n-][c]1;370.2313:[C]([C])[C]([C][C][C]([C][C][C][C]C([C]=[C])=[C][C]=[O+][C])OC([C])=[O+])[C]c1[c][c][n-][c]1;387.2419:[C]([C])[C]([C][C][C]([C]C([C][C]C([C]=[C])=[C][C]=[O+][C])=O)OC([C])=[O+])[C]c1[c][c][n-][c]1;388.2426:[C]([C])[C]([C][C][C]([C]C([C][C]C([C]=[C])=[C][C]=[O+][C])=O)OC([C])=[O+])[C]c1[c][c][n-][c]1 414.2274995440901 CNP0365150 C24H32NO5+ 55.0533:[C4H8-H]+;67.0542:[C5H5+H]+H+;81.0705:[C6H7+H]+H+;83.0852:[C6H12-H]+;95.0856:[C7H11]+;107.0849:[C8H11]+;109.1016:[C8H13]+;111.0476:[C6H6O2]+H+;139.0786:[C8H10O2]+H+;153.0915:[C9H10O2+2H]+H+;169.0828:[C9H15O3-2H]+;231.0761:[C13H13O4-2H]+;239.1239:[C13H19O4]+;295.194:[C17H27O4]+;296.1995:[C17H27O4]+H+;297.2027:[C17H27O4+H]+H+;311.1886:[C20H25NO2]+;313.205:[C20H25NO2+H]+H+;314.2094:[C20H25NO2+2H]+H+;315.211:[C20H27NO2+H]+H+;317.2013:[C19H27NO3]+;329.1971:[C20H26NO3]+H+;331.2156:[C20H28NO3]+H+;332.2191:[C20H28NO3+H]+H+;333.218:[C20H29O4]+;349.2246:[C21H30O4+2H]+H+;357.2303:[C22H28NO3+2H]+H+;369.2314:[C23H30NO3]+H+;370.2313:[C23H32NO3]+;387.2419:[C23H32NO4]+H+;388.2426:[C23H32NO4+H]+H+ UHFFFAOYSA RSZBUEJNZROMOJ 509.2687705123621 55.0533_13.5;67.0542_13.5;81.0705_16.4;83.0852_32.2;95.0856_35.4;107.0849_17.1;109.1016_26.7;111.0476_21.6;139.0786_14.2;153.0915_13.2;169.0828_15.5;231.0761_13.2;239.1239_14.2;295.194_254.6;296.1995_51.6;297.2027_20.0;311.1886_25.1;313.205_580.1;314.2094_77.3;315.211_22.6;317.2013_22.9;329.1971_16.1;331.2156_999.0;332.2191_151.5;333.218_13.2;349.2246_58.0;357.2303_18.4;369.2314_135.3;370.2313_27.7;387.2419_151.5;388.2426_58.0 31 59 1369 1369_CNP0365150 0.9507333789834902 0.9257773168552834 InChI=1S/C21H34O8/c1-11-9-16(23)17(24)12(2)10-21(5,28)19(26)18(25)13(3)15(7-6-8-22)20(27)29-14(11)4/h6,8,12-13,15-16,18-19,22-23,25-26,28H,7,9-10H2,1-5H3 708.0;808.0;1056.0;1256.0;796.0;1044.0;808.0;696.0;1056.0;1144.0;1056.0;796.0;1256.0;1539.0;1639.0;696.0;1044.0;1044.0;1144.0;696.0;696.0;1144.0;1244.0;696.0;808.0;708.0;696.0;796.0 2 55.0533:[C]([C])=[C][C];67.0542:C([C])([C])=[C][C];81.0705:[C]([C]=[C])[C][C][C];83.0852:[C]([C]=[C])[C][C][C];111.0476:C([C])([C])=C([C])O[C]=O;139.0786:C([C])([C])=C([C])OC([C][C])=O;153.0915:C([C])([C][C](C([C][C])=O)[O])=[C][C];169.0828:[C]([C]=[C][O])[C]C(=O)OC([C])=[C][C];215.0926:[C]([C]=[C][O])[C]([C][C]([C]([C]([C])[O])[O])[O])[C]=O;227.0924:[C]([C]=[C][O])[C]C(=O)OC([C])=[C][C][C]([C]=O)[O];231.0761:[C]([C]=[C][O])[C]([C][C]([C]([C]([C])[O])[O])[O])C(=O)[O];239.1239:[C]([C]=[C][O])[C]([C]([C])[C][O])C(=O)OC([C])=C([C])[C];295.194:[C]([C]=[C])[C]([C][C])C(=O)OC([C])=C([C])[C][C](C([C]([C])[C])=O)[O];296.1995:[C]([C]=[C][O])[C]([C][C])C(=O)OC([C])=C([C])[C][C]([C][C]([C])[C])[O];297.2027:[C]([C]=[C][O])[C]([C][C])C(=O)OC([C])=C([C])[C][C]([C][C]([C])[C])[O];311.1886:[C]([C]=[C][O])[C]([C][C])C(=O)OC([C])=C([C])[C][C](C([C]([C])[C])=O)[O];313.205:C([C])([C])=C([C])OC([C]([C])[C]([C])[C]([C](C([C])([C][C][C])[O])[O])[O])=O;314.2094:C([C])([C])=C([C])OC([C]([C])[C]([C])[C]([C](C([C])([C][C][C])[O])[O])[O])=O;315.211:C([C])([C])=C([C])OC([C]([C])[C]([C])[C]([C](C([C])([C][C][C])[O])[O])[O])=O;317.2013:[C]([C]=[C][O])[C][C]([C])[C]([C](C([C])([C][C]([C])C([C]([C])[O])=O)[O])[O])[O];329.1971:[C]([C]=[C][O])[C]([C]([C])[C]([C](C([C])([C])[O])[O])[O])C(=O)OC([C])=C([C])[C];331.2156:C([C])([C][C][O])=C([C])OC([C][C]([C])[C]([C](C([C])([C][C][C])[O])[O])[O])=O;332.2191:C([C])([C][C][O])=C([C])OC([C][C]([C])[C]([C](C([C])([C][C][C])[O])[O])[O])=O;357.2303:[C]([C]=[C][O])[C]([C]([C])[C]([C](C([C])([C][C][C])[O])[O])[O])C(=O)OC([C])=C([C])[C];369.2314:[C]([C]=[C][O])[C][C]([C])[C]([C](C([C])([C][C]([C])C([C]([C]C([C])=[C][C])[O])=O)[O])[O])[O];370.2313:[C]([C]=[C][O])[C][C]([C])[C]([C](C([C])([C][C]([C])C([C]([C]C([C])=[C][C])[O])=O)[O])[O])[O];387.2419:[C]([C]=[C][O])[C]([C]([C])[C]([C](C([C])([C][C][C])[O])[O])[O])C(=O)OC([C])=C([C])[C][C][O];388.2426:[C]([C]=[C][O])[C]([C]([C])[C]([C](C([C])([C][C][C])[O])[O])[O])C(=O)OC([C])=C([C])[C][C][O] 414.225368048 CNP0018514 C21H34O8 55.0533:[C4H6]+H+;67.0542:[C5H8-H]+;81.0705:[C6H8]+H+;83.0852:[C6H8+2H]+H+;111.0476:[C6H8O2-H]+;139.0786:[C8H11O2]+;153.0915:[C9H14O2-H]+;169.0828:[C9H12O3]+H+;215.0926:[C10H15O5]+;227.0924:[C11H13O5+H]+H+;231.0761:[C10H15O6]+;239.1239:[C13H20O4-H]+;295.194:[C17H24O4+2H]+H+;296.1995:[C17H26O4+H]+H+;297.2027:[C17H26O4+2H]+H+;311.1886:[C17H26O5]+H+;313.205:[C17H29O5]+;314.2094:[C17H29O5]+H+;315.211:[C17H29O5+H]+H+;317.2013:[C16H28O6]+H+;329.1971:[C17H28O6]+H+;331.2156:[C17H29O6+H]+H+;332.2191:[C17H29O6+2H]+H+;357.2303:[C19H32O6]+H+;369.2314:[C20H34O6-H]+;370.2313:[C20H34O6]+;387.2419:[C20H34O7]+H+;388.2426:[C20H34O7+H]+H+ UHFFFAOYSA XJGKKCBILDDTEC 504.6897422875522 55.0533_13.5;67.0542_13.5;81.0705_16.4;83.0852_32.2;111.0476_21.6;139.0786_14.2;153.0915_13.2;169.0828_15.5;215.0926_15.5;227.0924_20.9;231.0761_13.2;239.1239_14.2;295.194_254.6;296.1995_51.6;297.2027_20.0;311.1886_25.1;313.205_580.1;314.2094_77.3;315.211_22.6;317.2013_22.9;329.1971_16.1;331.2156_999.0;332.2191_151.5;357.2303_18.4;369.2314_135.3;370.2313_27.7;387.2419_151.5;388.2426_58.0 28 59 1369 1369_CNP0018514 0.9448962197947194 0.9006459962240159 InChI=1S/C21H34O8/c1-10-8-15-14(12(3)20(26)28-15)7-6-13(10)5-4-11(2)27-21-19(25)18(24)17(23)16(9-22)29-21/h6,10-12,14-19,21-25H,4-5,7-9H2,1-3H3 808.0;1044.0;1044.0;1144.0;1044.0;1056.0;1044.0;796.0;796.0;796.0;1492.0;908.0;1144.0;1408.0;1404.0;708.0;808.0;1651.0;708.0;1256.0;1856.0;696.0;1044.0;1144.0;1868.0;1044.0;808.0;708.0;708.0;808.0 2 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414.2253680479999 CNP0267920 C21H34O8 55.0533:[C4H8-H]+;67.0542:[C5H7]+;81.0705:[C6H9]+;83.0852:[C6H9+H]+H+;95.0856:[C7H11]+;107.0849:[C8H11]+;109.1016:[C8H13]+;111.0476:[C6H8O2-H]+;139.0786:[C8H12O2-H]+;153.0915:[C9H14O2-H]+;169.0828:[C9H14O3-H]+;215.0926:[C10H17O5-2H]+;227.0924:[C11H16O5-H]+;231.0761:[C10H16O6-H]+;239.1239:[C13H18O4]+H+;295.194:[C17H26O4]+H+;296.1995:[C17H26O4+H]+H+;297.2027:[C17H26O4+2H]+H+;311.1886:[C17H26O5]+H+;313.205:[C17H26O5+2H]+H+;314.2094:[C17H27O5+2H]+H+;317.2013:[C16H28O6]+H+;329.1971:[C17H29O6]+;331.2156:[C17H29O6+H]+H+;332.2191:[C17H29O6+2H]+H+;357.2303:[C19H33O6]+;369.2314:[C20H34O6-H]+;370.2313:[C20H34O6]+;387.2419:[C20H34O7]+H+;388.2426:[C20H34O7+H]+H+ UHFFFAOYSA BLRVOJKFYCRLAO 490.989342092153 55.0533_13.5;67.0542_13.5;81.0705_16.4;83.0852_32.2;95.0856_35.4;107.0849_17.1;109.1016_26.7;111.0476_21.6;139.0786_14.2;153.0915_13.2;169.0828_15.5;215.0926_15.5;227.0924_20.9;231.0761_13.2;239.1239_14.2;295.194_254.6;296.1995_51.6;297.2027_20.0;311.1886_25.1;313.205_580.1;314.2094_77.3;317.2013_22.9;329.1971_16.1;331.2156_999.0;332.2191_151.5;357.2303_18.4;369.2314_135.3;370.2313_27.7;387.2419_151.5;388.2426_58.0 30 59 1369 1369_CNP0267920 0.9379851244907992 0.8955432333424933 InChI=1S/C21H34O8/c1-10-8-15-14(12(3)20(25)28-15)7-6-13(10)5-4-11(2)27-19-16(9-22)29-21(26)18(24)17(19)23/h6,10-12,14-19,21-24,26H,4-5,7-9H2,1-3H3 808.0;1044.0;1044.0;1144.0;1044.0;1056.0;1044.0;796.0;796.0;796.0;1492.0;908.0;1144.0;1408.0;696.0;796.0;1604.0;1056.0;1256.0;1856.0;696.0;1044.0;1144.0;1868.0;1044.0;708.0;708.0;708.0;808.0 2 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414.2253680479999 CNP0280713 C21H34O8 55.0533:[C4H7]+;67.0542:[C5H9-2H]+;81.0705:[C6H8]+H+;83.0852:[C6H8+2H]+H+;95.0856:[C7H10]+H+;107.0849:[C8H10]+H+;109.1016:[C8H12]+H+;153.0915:[C9H11O2+H]+H+;199.0577:[C9H13O5-2H]+;215.0926:[C10H15O5]+;227.0924:[C11H17O5-2H]+;231.0761:[C10H16O6-H]+;239.1239:[C13H18O4]+H+;295.194:[C17H26O4]+H+;296.1995:[C17H26O4+H]+H+;297.2027:[C17H28O4]+H+;311.1886:[C17H26O5]+H+;313.205:[C17H28O5]+H+;314.2094:[C17H28O5+H]+H+;315.211:[C17H28O5+2H]+H+;317.2013:[C16H27O6+H]+H+;329.1971:[C17H28O6]+H+;331.2156:[C17H28O6+2H]+H+;332.2191:[C17H29O6+2H]+H+;349.2246:[C17H31O7+H]+H+;357.2303:[C19H30O6+2H]+H+;369.2314:[C20H32O6]+H+;370.2313:[C20H32O6+H]+H+;387.2419:[C20H34O7]+H+;388.2426:[C20H34O7+H]+H+ UHFFFAOYSA UMSILWVMZPTKHE 486.1028724357338 55.0533_13.5;67.0542_13.5;81.0705_16.4;83.0852_32.2;95.0856_35.4;107.0849_17.1;109.1016_26.7;153.0915_13.2;199.0577_17.1;215.0926_15.5;227.0924_20.9;231.0761_13.2;239.1239_14.2;295.194_254.6;296.1995_51.6;297.2027_20.0;311.1886_25.1;313.205_580.1;314.2094_77.3;315.211_22.6;317.2013_22.9;329.1971_16.1;331.2156_999.0;332.2191_151.5;349.2246_58.0;357.2303_18.4;369.2314_135.3;370.2313_27.7;387.2419_151.5;388.2426_58.0 30 59 1369 1369_CNP0280713 0.9302547274731954 0.8867684681482869 InChI=1S/C21H34O8/c1-10-5-6-21(27,8-13-11(2)14(23)7-12(10)13)20(3,4)29-19-18(26)17(25)16(24)15(9-22)28-19/h10,12,15-19,22,24-27H,5-9H2,1-4H3 796.0;1392.0;1639.0;1044.0;1392.0;1439.0;1392.0;1144.0;1144.0;1144.0;1404.0;708.0;808.0;1392.0;708.0;1392.0;1492.0;1592.0;1756.0;1404.0;1604.0;1856.0;1244.0;1144.0;1244.0;1056.0;1156.0;696.0;796.0 2 55.0533:[C][C][C][C];67.0542:[C]([C])=[C][C][C];81.0705:C1([C])=[C][C][C][C]1;83.0852:[C][C][C]([C])[C][C];95.0856:[C]([C])[C]([C])[C]=[C][C];107.0849:[C]([C])[C]1[C][C]C([C])=[C]1;109.1016:[C]([C])([C])[C]([C])[C]=[C][C];139.0786:C1([C])=C([C][C][O])[C][C]C1=O;153.0915:C1([C])=C([C][C]([C])[O])[C][C]C1=O;231.0761:[C]1([C]O[C]([C]([C]1[O])[O])OC([C])([C])[C]([C])[O])[O];239.1239:C1([C])=C([C]C([C])(C([C])([C])O[C][O])[O])[C][C]C1=O;295.194:[C]1[C][C]([C])[C]2[C]C(C([C])=C2[C]C1(C([C])([C])O[C][C][O])[O])=O;296.1995:[C]1[C][C]([C])[C]2[C]C(C([C])=C2[C]C1(C([C])([C])O[C][C][O])[O])=O;297.2027:[C]1[C][C]([C])[C]([C])C([C]C1(C([C])([C])O[C]O[C][C][O])[O])=[C][C];311.1886:[C]1[C][C]([C])[C]2[C]C(C([C])=C2[C]C1(C([C])([C])O[C]([C][O])[O])[O])=O;313.205:[C]1[C][C]([C])[C]C([C]C1(C([C])([C])O[C]([C][O])O[C][C][O])[O])=[C][C];314.2094:[C]1[C][C]([C])[C]C([C]C1(C([C])([C])O[C]([C][O])O[C][C][O])[O])=[C][C];315.211:[C]1[C][C]([C])[C]C([C]C1(C([C])([C])O[C]([C][O])O[C][C][O])[O])=[C][C];317.2013:[C]1[C][C]([C])[C][C][C]C1(C([C])([C])O[C]([C]([C][O])[O])O[C][C][O])[O];329.1971:[C]1[C][C]([C])[C]C([C]C1(C([C])([C])O[C]([C]([C]([C][O])[O])[O])[O])[O])=[C][C];331.2156:[C]1[C][C]([C])[C]C([C]C1(C([C])([C])O[C]([C]([C]([C][O])[O])[O])[O])[O])=[C][C];332.2191:[C]1[C][C]([C])[C]([C])[C][C]C1(C([C])([C])O[C]([C]([C][O])[O])O[C][C][O])[O];341.1313:[C]1[C]C([C]=C1[C][C](C([C])([C])O[C]2[C]([C]([C]([C]([C][O])O2)[O])[O])[O])[O])=O;349.2246:[C]([C][C]([C])[C][C])C([C])(C([C])([C])O[C]1[C]([C]([C]([C]([C][O])O1)[O])[O])[O])[O];357.2303:[C]1[C][C]([C])[C]([C])C([C]C1(C([C])([C])O[C]2[C]([C]([C]([C]O2)[O])[O])[O])[O])=[C][C];369.2314:[C]1[C][C]([C])[C]([C])C([C]C1(C([C])([C])O[C]2[C]([C]([C]([C]([C])O2)[O])[O])[O])[O])=[C][C];370.2313:[C]1[C][C]([C])[C]([C])C([C]C1(C([C])([C])O[C]2[C]([C]([C]([C]([C])O2)[O])[O])[O])[O])=[C][C];387.2419:[C]1[C][C]([C])[C]([C])C([C]C1(C([C])([C])O[C]2[C]([C]([C]([C]([C][O])O2)[O])[O])[O])[O])=[C][C];388.2426:[C]1[C][C]([C])[C]([C])C([C]C1(C([C])([C])O[C]2[C]([C]([C]([C]([C][O])O2)[O])[O])[O])[O])=[C][C] 414.2253680479999 CNP0132417 C21H34O8 55.0533:[C4H8-H]+;67.0542:[C5H6]+H+;81.0705:[C6H6+2H]+H+;83.0852:[C6H11]+;95.0856:[C7H10]+H+;107.0849:[C8H10]+H+;109.1016:[C8H12]+H+;139.0786:[C8H9O2+H]+H+;153.0915:[C9H11O2+H]+H+;231.0761:[C10H16O6-H]+;239.1239:[C13H18O4]+H+;295.194:[C17H26O4]+H+;296.1995:[C17H26O4+H]+H+;297.2027:[C17H28O4]+H+;311.1886:[C17H26O5]+H+;313.205:[C17H28O5]+H+;314.2094:[C17H28O5+H]+H+;315.211:[C17H28O5+2H]+H+;317.2013:[C16H27O6+H]+H+;329.1971:[C17H28O6]+H+;331.2156:[C17H28O6+2H]+H+;332.2191:[C17H29O6+2H]+H+;341.1313:[C16H23O8-2H]+;349.2246:[C17H31O7+H]+H+;357.2303:[C19H30O6+2H]+H+;369.2314:[C20H32O6]+H+;370.2313:[C20H32O6+H]+H+;387.2419:[C20H34O7]+H+;388.2426:[C20H34O7+H]+H+ UHFFFAOYSA STGKUWZEHAOKMQ 483.4239741136862 55.0533_13.5;67.0542_13.5;81.0705_16.4;83.0852_32.2;95.0856_35.4;107.0849_17.1;109.1016_26.7;139.0786_14.2;153.0915_13.2;231.0761_13.2;239.1239_14.2;295.194_254.6;296.1995_51.6;297.2027_20.0;311.1886_25.1;313.205_580.1;314.2094_77.3;315.211_22.6;317.2013_22.9;329.1971_16.1;331.2156_999.0;332.2191_151.5;341.1313_12.9;349.2246_58.0;357.2303_18.4;369.2314_135.3;370.2313_27.7;387.2419_151.5;388.2426_58.0 29 59 1369 1369_CNP0132417 0.9272440034756868 0.8860977750891876 InChI=1S/C21H34O8/c1-10(8-22)12-6-14(24)13-4-5-15(11(2)21(13,3)7-12)28-20-19(27)18(26)17(25)16(9-23)29-20/h11-13,15-20,22-23,25-27H,1,4-9H2,2-3H3 1056.0;1044.0;1056.0;1256.0;1256.0;1056.0;796.0;1044.0;1044.0;1144.0;1244.0;1492.0;708.0;808.0;1392.0;708.0;1392.0;1492.0;1592.0;1144.0;1044.0;1144.0;1244.0;1144.0;1056.0;1156.0;696.0;796.0 2 55.0533:[C]([C])[C][C];67.0542:[C](=[C])[C]([C])[C];81.0705:C(=[C])([C])[C]([C])[C];83.0852:C(=[C])([C])[C]([C])[C];107.0849:[C]1[C][C][C]([C])[C]([C])[C]1;109.1016:[C]1[C][C][C]([C])[C]([C])[C]1;111.0476:C(=[C])([C][O])[C][C][C]=O;139.0786:C(=[C])([C][O])[C][C]C([C][C])=O;153.0915:[C][C][C]C([C][C]C(=[C])[C][O])=O;215.0926:[C]([C])[C]([C][C])O[C]1[C]([C]([C]([C]O1)[O])[O])[O];231.0761:[C]([C])[C]([C])O[C]1[C]([C]([C]([C]([C][O])O1)[O])[O])[O];239.1239:[C]1[C][C]([C]=O)C([C])([C])[C]([C])[C]1O[C]O[C][C][O];295.194:[C]1[C][C]2C([C][C]([C]C2([C])[C]([C])[C]1O[C][C][O])C(=[C])[C][O])=O;296.1995:[C]1[C][C]2C([C][C]([C]C2([C])[C]([C])[C]1O[C][C][O])C(=[C])[C][O])=O;297.2027:[C]1[C][C]C([C])([C][C]([C])C(=[C])[C][O])[C]([C])[C]1O[C]O[C][C][O];311.1886:[C]1[C][C]2C([C][C]([C]C2([C])[C]([C])[C]1O[C]([C][O])[O])C(=[C])[C][O])=O;313.205:[C]1[C][C]C([C])([C][C]C(=[C])[C][O])[C]([C])[C]1O[C]([C][O])O[C][C][O];314.2094:[C]1[C][C]C([C])([C][C]C(=[C])[C][O])[C]([C])[C]1O[C]([C][O])O[C][C][O];315.211:[C]1[C][C]C([C])([C][C]C(=[C])[C][O])[C]([C])[C]1O[C]([C][O])O[C][C][O];317.2013:[C]1[C][C]C([C])([C][C])[C]([C])[C]1O[C]2[C]([C]([C]([C]([C][O])O2)[O])[O])[O];329.1971:[C]1[C][C]C([C])([C][C][C])[C]([C])[C]1O[C]2[C]([C]([C]([C]([C][O])O2)[O])[O])[O];331.2156:[C]1[C][C]C([C])([C][C][C])[C]([C])[C]1O[C]2[C]([C]([C]([C]([C][O])O2)[O])[O])[O];332.2191:[C]1[C][C]C([C])([C][C][C])[C]([C])[C]1O[C]2[C]([C]([C]([C]([C][O])O2)[O])[O])[O];357.2303:[C]1[C][C]C([C])([C][C]([C])[C]=[C])[C]([C])[C]1O[C]2[C]([C]([C]([C]([C][O])O2)[O])[O])[O];369.2314:[C]1[C][C]C([C])([C][C]([C])C(=[C])[C])[C]([C])[C]1O[C]2[C]([C]([C]([C]([C][O])O2)[O])[O])[O];370.2313:[C]1[C][C]C([C])([C][C]([C])C(=[C])[C])[C]([C])[C]1O[C]2[C]([C]([C]([C]([C][O])O2)[O])[O])[O];387.2419:[C]1[C][C]C([C])([C][C]([C])C(=[C])[C][O])[C]([C])[C]1O[C]2[C]([C]([C]([C]([C][O])O2)[O])[O])[O];388.2426:[C]1[C][C]C([C])([C][C]([C])C(=[C])[C][O])[C]([C])[C]1O[C]2[C]([C]([C]([C]([C][O])O2)[O])[O])[O] 414.2253680479999 CNP0122790 C21H34O8 55.0533:[C4H7]+;67.0542:[C5H7]+;81.0705:[C6H8]+H+;83.0852:[C6H8+2H]+H+;107.0849:[C8H13-2H]+;109.1016:[C8H13]+;111.0476:[C6H8O2-H]+;139.0786:[C8H11O2]+;153.0915:[C9H13O2]+;215.0926:[C10H16O5-H]+;231.0761:[C10H17O6-2H]+;239.1239:[C13H20O4-H]+;295.194:[C17H26O4]+H+;296.1995:[C17H26O4+H]+H+;297.2027:[C17H28O4]+H+;311.1886:[C17H26O5]+H+;313.205:[C17H28O5]+H+;314.2094:[C17H28O5+H]+H+;315.211:[C17H28O5+2H]+H+;317.2013:[C16H27O6+H]+H+;329.1971:[C17H29O6]+;331.2156:[C17H29O6+H]+H+;332.2191:[C17H29O6+2H]+H+;357.2303:[C19H31O6+H]+H+;369.2314:[C20H32O6]+H+;370.2313:[C20H32O6+H]+H+;387.2419:[C20H34O7]+H+;388.2426:[C20H34O7+H]+H+ UHFFFAOYSA QXRPERILUQUAED 483.0583441711632 55.0533_13.5;67.0542_13.5;81.0705_16.4;83.0852_32.2;107.0849_17.1;109.1016_26.7;111.0476_21.6;139.0786_14.2;153.0915_13.2;215.0926_15.5;231.0761_13.2;239.1239_14.2;295.194_254.6;296.1995_51.6;297.2027_20.0;311.1886_25.1;313.205_580.1;314.2094_77.3;315.211_22.6;317.2013_22.9;329.1971_16.1;331.2156_999.0;332.2191_151.5;357.2303_18.4;369.2314_135.3;370.2313_27.7;387.2419_151.5;388.2426_58.0 28 59 1369 1369_CNP0122790 0.9318339062401696 0.878306792420215 InChI=1S/C21H34O8/c1-11-6-14(24)7-12(2)21(11)5-4-13(8-21)20(3,10-23)29-19-18(27)17(26)16(25)15(9-22)28-19/h6,12-13,15-19,22-23,25-27H,4-5,7-10H2,1-3H3 1044.0;1044.0;1392.0;1392.0;1044.0;1044.0;1044.0;1256.0;1144.0;448.0;708.0;808.0;1392.0;708.0;1392.0;1492.0;1592.0;1244.0;1056.0;1256.0;1516.0;1616.0;1244.0;1056.0;1156.0;696.0;796.0 2 55.0533:[C][C][C][C];67.0542:[C]1[C][C][C][C]1;81.0705:C([C])(=[C])[C]([C])[C];83.0852:[C]([C])([C])[C]([C])[C];95.0856:[C]1[C][C][C][C]1[C][C];107.0849:[C]1[C][C][C][C]1C([C])=[C];109.1016:[C]1[C][C][C][C]1[C]([C])[C];139.0786:[C]1[C][C]([C][C]1)C([C])([C][O])[O];231.0761:[C]([C])C([C])([C][O])O[C]1[C]([C]([C]([C]O1)[O])[O])[O];239.1239:[C]1([C][O])[C]([C]([C]([C](O1)O[C]([C])[C][O])[O])[O])[O];295.194:[C]1[C][C]([C]C12C([C])=[C]C([C][C]2[C])=O)C([C])([C][O])O[C][C][O];296.1995:[C]1[C][C]([C]C12C([C])=[C]C([C][C]2[C])=O)C([C])([C][O])O[C][C][O];297.2027:[C]1[C][C]([C]C1(C([C])=[C])[C]([C])[C])C([C])([C][O])O[C]O[C][C][O];311.1886:[C]1[C][C]([C]C12C([C])=[C]C([C][C]2[C])=O)C([C])([C][O])O[C]([C][O])[O];313.205:[C]1[C][C]([C]C1(C([C])=[C])[C][C])C([C])([C][O])O[C]([C][O])O[C][C][O];314.2094:[C]1[C][C]([C]C1(C([C])=[C])[C][C])C([C])([C][O])O[C]([C][O])O[C][C][O];315.211:[C]1[C][C]([C]C1(C([C])=[C])[C][C])C([C])([C][O])O[C]([C][O])O[C][C][O];317.2013:[C]1[C][C]([C][C]1[C]([C])[C])C([C])([C][O])O[C]2[C]([C]([C]([C]O2)[O])[O])[O];329.1971:[C]1[C][C]([C][C]1[C]([C])[C])C([C])([C][O])O[C]2[C]([C]([C]([C]([C])O2)[O])[O])[O];331.2156:[C]1[C][C]([C][C]1[C]([C])[C])C([C])([C][O])O[C]2[C]([C]([C]([C]([C])O2)[O])[O])[O];332.2191:[C]1[C][C]([C][C]1[C]([C])[C])C([C])([C][O])O[C][C]([C]([C]([C][C][O])[O])[O])[O];333.218:[C]1[C][C]([C][C]1[C]([C])[C])C([C])([C][O])O[C][C]([C]([C]([C][C][O])[O])[O])[O];357.2303:[C]1[C][C]([C]C1(C([C])=[C])[C]([C])[C])C([C])([C][O])O[C]2[C]([C]([C]([C]O2)[O])[O])[O];369.2314:[C]1[C][C]([C]C1(C([C])=[C])[C]([C])[C])C([C])([C][O])O[C]2[C]([C]([C]([C]([C])O2)[O])[O])[O];370.2313:[C]1[C][C]([C]C1(C([C])=[C])[C]([C])[C])C([C])([C][O])O[C]2[C]([C]([C]([C]([C])O2)[O])[O])[O];387.2419:[C]1[C][C]([C]C1(C([C])=[C])[C]([C])[C])C([C])([C][O])O[C]2[C]([C]([C]([C]([C][O])O2)[O])[O])[O];388.2426:[C]1[C][C]([C]C1(C([C])=[C])[C]([C])[C])C([C])([C][O])O[C]2[C]([C]([C]([C]([C][O])O2)[O])[O])[O] 414.225368048 CNP0003126 C21H34O8 55.0533:[C4H7]+;67.0542:[C5H7]+;81.0705:[C6H8]+H+;83.0852:[C6H10]+H+;95.0856:[C7H11]+;107.0849:[C8H11]+;109.1016:[C8H13]+;139.0786:[C8H13O2-2H]+;231.0761:[C10H16O6-H]+;239.1239:[C9H17O7+H]+H+;295.194:[C17H26O4]+H+;296.1995:[C17H26O4+H]+H+;297.2027:[C17H28O4]+H+;311.1886:[C17H26O5]+H+;313.205:[C17H28O5]+H+;314.2094:[C17H28O5+H]+H+;315.211:[C17H28O5+2H]+H+;317.2013:[C16H26O6+2H]+H+;329.1971:[C17H28O6]+H+;331.2156:[C17H28O6+2H]+H+;332.2191:[C17H30O6+H]+H+;333.218:[C17H30O6+2H]+H+;357.2303:[C19H30O6+2H]+H+;369.2314:[C20H32O6]+H+;370.2313:[C20H32O6+H]+H+;387.2419:[C20H34O7]+H+;388.2426:[C20H34O7+H]+H+ UHFFFAOYSA UQEPDFZSKJICHS 478.8110711350005 55.0533_13.5;67.0542_13.5;81.0705_16.4;83.0852_32.2;95.0856_35.4;107.0849_17.1;109.1016_26.7;139.0786_14.2;231.0761_13.2;239.1239_14.2;295.194_254.6;296.1995_51.6;297.2027_20.0;311.1886_25.1;313.205_580.1;314.2094_77.3;315.211_22.6;317.2013_22.9;329.1971_16.1;331.2156_999.0;332.2191_151.5;333.218_13.2;357.2303_18.4;369.2314_135.3;370.2313_27.7;387.2419_151.5;388.2426_58.0 27 59 1369 1369_CNP0003126 0.9235907470561121 0.878306792420215 InChI=1S/C21H34O8/c1-11-6-14(23)7-12(2)21(11)5-4-13(8-21)20(3,27)10-28-19-18(26)17(25)16(24)15(9-22)29-19/h6,12-13,15-19,22,24-27H,4-5,7-10H2,1-3H3 1044.0;1044.0;1392.0;1392.0;1044.0;1044.0;1044.0;1256.0;1144.0;448.0;708.0;808.0;1392.0;708.0;1392.0;1492.0;1592.0;1244.0;1056.0;1256.0;1516.0;1616.0;1244.0;1056.0;1156.0;696.0;796.0 2 55.0533:[C][C][C][C];67.0542:[C]1[C][C][C][C]1;81.0705:C([C])(=[C])[C]([C])[C];83.0852:[C]([C])([C])[C]([C])[C];95.0856:[C]1[C][C][C][C]1[C][C];107.0849:[C]1[C][C][C][C]1C([C])=[C];109.1016:[C]1[C][C][C][C]1[C]([C])[C];139.0786:[C]1[C][C]([C][C]1)C([C])([C][O])[O];231.0761:[C]([C])C([C])([C]O[C]1[C]([C]([C]([C]O1)[O])[O])[O])[O];239.1239:[C]1([C][O])[C]([C]([C]([C](O[C][C]([C])[O])O1)[O])[O])[O];295.194:[C]1[C][C]([C]C12C([C])=[C]C([C][C]2[C])=O)C([C])([C]O[C][C][O])[O];296.1995:[C]1[C][C]([C]C12C([C])=[C]C([C][C]2[C])=O)C([C])([C]O[C][C][O])[O];297.2027:[C]1[C][C]([C]C1(C([C])=[C])[C]([C])[C])C([C])([C]O[C]O[C][C][O])[O];311.1886:[C]1[C][C]([C]C12C([C])=[C]C([C][C]2[C])=O)C([C])([C]O[C]([C][O])[O])[O];313.205:[C]1[C][C]([C]C1(C([C])=[C])[C][C])C([C])([C]O[C]([C][O])O[C][C][O])[O];314.2094:[C]1[C][C]([C]C1(C([C])=[C])[C][C])C([C])([C]O[C]([C][O])O[C][C][O])[O];315.211:[C]1[C][C]([C]C1(C([C])=[C])[C][C])C([C])([C]O[C]([C][O])O[C][C][O])[O];317.2013:[C]1[C][C]([C][C]1[C]([C])[C])C([C])([C]O[C]2[C]([C]([C]([C]O2)[O])[O])[O])[O];329.1971:[C]1[C][C]([C][C]1[C]([C])[C])C([C])([C]O[C]2[C]([C]([C]([C]([C])O2)[O])[O])[O])[O];331.2156:[C]1[C][C]([C][C]1[C]([C])[C])C([C])([C]O[C]2[C]([C]([C]([C]([C])O2)[O])[O])[O])[O];332.2191:[C]1[C][C]([C][C]1[C]([C])[C])C([C])([C]O[C][C]([C]([C]([C][C][O])[O])[O])[O])[O];333.218:[C]1[C][C]([C][C]1[C]([C])[C])C([C])([C]O[C][C]([C]([C]([C][C][O])[O])[O])[O])[O];357.2303:[C]1[C][C]([C]C1(C([C])=[C])[C]([C])[C])C([C])([C]O[C]2[C]([C]([C]([C]O2)[O])[O])[O])[O];369.2314:[C]1[C][C]([C]C1(C([C])=[C])[C]([C])[C])C([C])([C]O[C]2[C]([C]([C]([C]([C])O2)[O])[O])[O])[O];370.2313:[C]1[C][C]([C]C1(C([C])=[C])[C]([C])[C])C([C])([C]O[C]2[C]([C]([C]([C]([C])O2)[O])[O])[O])[O];387.2419:[C]1[C][C]([C]C1(C([C])=[C])[C]([C])[C])C([C])([C]O[C]2[C]([C]([C]([C]([C][O])O2)[O])[O])[O])[O];388.2426:[C]1[C][C]([C]C1(C([C])=[C])[C]([C])[C])C([C])([C]O[C]2[C]([C]([C]([C]([C][O])O2)[O])[O])[O])[O] 414.2253680479999 CNP0400520 C21H34O8 55.0533:[C4H7]+;67.0542:[C5H7]+;81.0705:[C6H8]+H+;83.0852:[C6H10]+H+;95.0856:[C7H11]+;107.0849:[C8H11]+;109.1016:[C8H13]+;139.0786:[C8H13O2-2H]+;231.0761:[C10H16O6-H]+;239.1239:[C9H17O7+H]+H+;295.194:[C17H26O4]+H+;296.1995:[C17H26O4+H]+H+;297.2027:[C17H28O4]+H+;311.1886:[C17H26O5]+H+;313.205:[C17H28O5]+H+;314.2094:[C17H28O5+H]+H+;315.211:[C17H28O5+2H]+H+;317.2013:[C16H26O6+2H]+H+;329.1971:[C17H28O6]+H+;331.2156:[C17H28O6+2H]+H+;332.2191:[C17H30O6+H]+H+;333.218:[C17H30O6+2H]+H+;357.2303:[C19H30O6+2H]+H+;369.2314:[C20H32O6]+H+;370.2313:[C20H32O6+H]+H+;387.2419:[C20H34O7]+H+;388.2426:[C20H34O7+H]+H+ UHFFFAOYSA FSQYQQPZIHCQMQ 478.8110711350005 55.0533_13.5;67.0542_13.5;81.0705_16.4;83.0852_32.2;95.0856_35.4;107.0849_17.1;109.1016_26.7;139.0786_14.2;231.0761_13.2;239.1239_14.2;295.194_254.6;296.1995_51.6;297.2027_20.0;311.1886_25.1;313.205_580.1;314.2094_77.3;315.211_22.6;317.2013_22.9;329.1971_16.1;331.2156_999.0;332.2191_151.5;333.218_13.2;357.2303_18.4;369.2314_135.3;370.2313_27.7;387.2419_151.5;388.2426_58.0 27 59 1369 1369_CNP0400520 0.9237998095178476 0.8779864936761551 InChI=1S/C21H34O8/c1-9-5-15(28-20-19(26)18(25)17(24)16(8-22)29-20)13(21(3,4)27)6-12-10(2)14(23)7-11(9)12/h9,11,13,15-20,22,24-27H,5-8H2,1-4H3 1056.0;1156.0;1392.0;1592.0;1392.0;1439.0;1392.0;1044.0;1156.0;1144.0;1392.0;708.0;808.0;1392.0;708.0;1392.0;1492.0;1592.0;1756.0;1144.0;1604.0;1856.0;1144.0;1244.0;1056.0;1156.0;696.0;796.0 2 55.0533:[C]([C])[C][C];67.0542:[C]([C])[C]([C])[C];81.0705:[C]([C])=C([C])[C][C];83.0852:[C]([C])=C([C])[C][C];95.0856:[C]([C])[C]([C])[C]=[C][C];107.0849:[C]([C])[C]1[C][C]C([C])=[C]1;109.1016:[C]([C])[C]([C])C([C])=[C][C];153.0915:C([C])(=[C][C][C]C([C])([C])[O])[C]=O;215.0926:[C]([C])[C][C]O[C]1[C]([C]([C]([C]([C])O1)[O])[O])[O];231.0761:[C]([C]C([C])([C])[O])O[C]1[C]([C]([C]([C]O1)[O])[O])[O];239.1239:[C]([C])([C][C]O[C]O[C][C][O])[C]1[C]C(C([C])=[C]1)=O;295.194:[C]1([C])[C][C]([C]([C]C2=C([C])C([C][C]12)=O)C([C])([C])[O])O[C][C][O];296.1995:[C]1([C])[C][C]([C]([C]C2=C([C])C([C][C]12)=O)C([C])([C])[O])O[C][C][O];297.2027:[C]1([C])[C][C]([C]([C]C(=[C][C])[C]1[C])C([C])([C])[O])O[C]O[C][C][O];311.1886:[C]1([C])[C][C]([C]([C]C2=C([C])C([C][C]12)=O)C([C])([C])[O])O[C]([C][O])[O];313.205:[C]1([C])[C][C]([C]([C]C(=[C][C])[C]1)C([C])([C])[O])O[C]([C][O])O[C][C][O];314.2094:[C]1([C])[C][C]([C]([C]C(=[C][C])[C]1)C([C])([C])[O])O[C]([C][O])O[C][C][O];315.211:[C]1([C])[C][C]([C]([C]C(=[C][C])[C]1)C([C])([C])[O])O[C]([C][O])O[C][C][O];317.2013:[C]1([C])[C][C]([C]([C][C][C]1)C([C])([C])[O])O[C]([C]([C][O])[O])O[C][C][O];329.1971:[C]1([C])[C][C]([C][C]C(=[C][C])[C]1[C])O[C]2[C]([C]([C]([C]([C][O])O2)[O])[O])[O];331.2156:[C]1([C])[C][C]([C]([C]C(=[C][C])[C]1)C([C])([C])[O])O[C]([C]([C]([C][O])[O])[O])[O];332.2191:[C]1([C])[C][C]([C]([C][C][C]1[C])C([C])([C])[O])O[C]([C]([C][O])[O])O[C][C][O];349.2246:[C]([C])([C][C]([C]([C])C([C])([C])[O])O[C]1[C]([C]([C]([C]([C][O])O1)[O])[O])[O])[C][C];357.2303:[C]1([C])[C][C]([C]([C]C(=[C][C])[C]1[C])C([C])([C])[O])O[C]2[C]([C]([C]([C]O2)[O])[O])[O];369.2314:[C]1([C])[C][C]([C]([C]C(=[C][C])[C]1[C])C([C])([C])[O])O[C]2[C]([C]([C]([C]([C])O2)[O])[O])[O];370.2313:[C]1([C])[C][C]([C]([C]C(=[C][C])[C]1[C])C([C])([C])[O])O[C]2[C]([C]([C]([C]([C])O2)[O])[O])[O];387.2419:[C]1([C])[C][C]([C]([C]C(=[C][C])[C]1[C])C([C])([C])[O])O[C]2[C]([C]([C]([C]([C][O])O2)[O])[O])[O];388.2426:[C]1([C])[C][C]([C]([C]C(=[C][C])[C]1[C])C([C])([C])[O])O[C]2[C]([C]([C]([C]([C][O])O2)[O])[O])[O] 414.225368048 CNP0260738 C21H34O8 55.0533:[C4H7]+;67.0542:[C5H8-H]+;81.0705:[C6H8]+H+;83.0852:[C6H8+2H]+H+;95.0856:[C7H10]+H+;107.0849:[C8H10]+H+;109.1016:[C8H12]+H+;153.0915:[C9H13O2]+;215.0926:[C10H16O5-H]+;231.0761:[C10H16O6-H]+;239.1239:[C13H18O4]+H+;295.194:[C17H26O4]+H+;296.1995:[C17H26O4+H]+H+;297.2027:[C17H28O4]+H+;311.1886:[C17H26O5]+H+;313.205:[C17H28O5]+H+;314.2094:[C17H28O5+H]+H+;315.211:[C17H28O5+2H]+H+;317.2013:[C16H27O6+H]+H+;329.1971:[C17H27O6+H]+H+;331.2156:[C17H28O6+2H]+H+;332.2191:[C17H29O6+2H]+H+;349.2246:[C17H31O7+H]+H+;357.2303:[C19H30O6+2H]+H+;369.2314:[C20H32O6]+H+;370.2313:[C20H32O6+H]+H+;387.2419:[C20H34O7]+H+;388.2426:[C20H34O7+H]+H+ UHFFFAOYSA WXAYCDUEQQEHMR 478.6364595003757 55.0533_13.5;67.0542_13.5;81.0705_16.4;83.0852_32.2;95.0856_35.4;107.0849_17.1;109.1016_26.7;153.0915_13.2;215.0926_15.5;231.0761_13.2;239.1239_14.2;295.194_254.6;296.1995_51.6;297.2027_20.0;311.1886_25.1;313.205_580.1;314.2094_77.3;315.211_22.6;317.2013_22.9;329.1971_16.1;331.2156_999.0;332.2191_151.5;349.2246_58.0;357.2303_18.4;369.2314_135.3;370.2313_27.7;387.2419_151.5;388.2426_58.0 28 59 1369 1369_CNP0260738 0.9223801441516833 0.8744667758768636 InChI=1S/C21H34O8/c1-10-12-7-11(20(2,3)27)5-6-21(12,4)15(8-13(10)23)29-19-18(26)17(25)16(24)14(9-22)28-19/h11,14-19,22,24-27H,5-9H2,1-4H3 1044.0;1156.0;1156.0;1056.0;1156.0;1492.0;1392.0;1156.0;1156.0;1408.0;1392.0;708.0;808.0;1392.0;708.0;1392.0;1492.0;1592.0;1592.0;1144.0;1604.0;1856.0;1144.0;1244.0;1056.0;1156.0;696.0;796.0 2 55.0533:[C][C][C][C];67.0542:[C]([C])[C]([C])[C];81.0705:[C]([C])([C])[C]([C])[C];83.0852:[C]([C])([C])[C]([C])[C];95.0856:[C][C][C]([C])[C]([C])[C];107.0849:[C]([C])[C]([C])C([C])=[C][C];109.1016:[C]([C])[C]([C])C([C])=[C][C];139.0786:C1([C])=[C][C]([C])[C]([C]C1=O)[O];153.0915:C1([C])=[C]C([C])([C])[C]([C]C1=O)[O];231.0761:[C]([C])C([C][C]O[C]1[C]([C]([C]([C]O1)[O])[O])[O])=O;239.1239:C1([C])=C([C])C([C])([C])[C]([C]C1=O)O[C]O[C][C][O];295.194:[C]1[C][C]([C]C2=C([C])C([C][C](C12[C])O[C][C][O])=O)C([C])([C])[O];296.1995:[C]1[C][C]([C]C2=C([C])C([C][C](C12[C])O[C][C][O])=O)C([C])([C])[O];297.2027:[C]1[C][C]([C]C(=[C][C])C1([C])[C]([C])O[C]O[C][C][O])C([C])([C])[O];311.1886:[C]1[C][C]([C]C2=C([C])C([C][C](C12[C])O[C]([C][O])[O])=O)C([C])([C])[O];313.205:[C]1[C][C]([C]C(=[C][C])C1([C])[C]O[C]([C][O])O[C][C][O])C([C])([C])[O];314.2094:[C]1[C][C]([C]C(=[C][C])C1([C])[C]O[C]([C][O])O[C][C][O])C([C])([C])[O];315.211:[C]1[C][C]([C]C(=[C][C])C1([C])[C]O[C]([C][O])O[C][C][O])C([C])([C])[O];317.2013:[C]([C])C([C])(C([C])=[C][C])[C]([C])O[C]1[C]([C]([C]([C]([C][O])O1)[O])[O])[O];329.1971:[C]1[C][C][C]C(=[C][C])C1([C])[C]([C])O[C]2[C]([C]([C]([C]([C][O])O2)[O])[O])[O];331.2156:[C]1[C][C]([C]C(=[C][C])C1([C])[C]O[C]([C]([C]([C][O])[O])[O])[O])C([C])([C])[O];332.2191:[C]1[C][C]([C][C]C1([C])[C]([C])O[C]([C]([C][O])[O])O[C][C][O])C([C])([C])[O];349.2246:[C]([C][C]([C])C([C])([C])[O])[C]([C])[C]([C])O[C]1[C]([C]([C]([C]([C][O])O1)[O])[O])[O];357.2303:[C]1[C][C]([C]C(=[C][C])C1([C])[C]([C])O[C]2[C]([C]([C]([C]O2)[O])[O])[O])C([C])([C])[O];369.2314:[C]1[C][C]([C]C(=[C][C])C1([C])[C]([C])O[C]2[C]([C]([C]([C]([C])O2)[O])[O])[O])C([C])([C])[O];370.2313:[C]1[C][C]([C]C(=[C][C])C1([C])[C]([C])O[C]2[C]([C]([C]([C]([C])O2)[O])[O])[O])C([C])([C])[O];387.2419:[C]1[C][C]([C]C(=[C][C])C1([C])[C]([C])O[C]2[C]([C]([C]([C]([C][O])O2)[O])[O])[O])C([C])([C])[O];388.2426:[C]1[C][C]([C]C(=[C][C])C1([C])[C]([C])O[C]2[C]([C]([C]([C]([C][O])O2)[O])[O])[O])C([C])([C])[O] 414.225368048 CNP0298818 C21H34O8 55.0533:[C4H7]+;67.0542:[C5H8-H]+;81.0705:[C6H10-H]+;83.0852:[C6H10]+H+;95.0856:[C7H12-H]+;107.0849:[C8H12-H]+;109.1016:[C8H12]+H+;139.0786:[C8H9O2+H]+H+;153.0915:[C9H11O2+H]+H+;231.0761:[C10H13O6+H]+H+;239.1239:[C13H18O4]+H+;295.194:[C17H26O4]+H+;296.1995:[C17H26O4+H]+H+;297.2027:[C17H28O4]+H+;311.1886:[C17H26O5]+H+;313.205:[C17H28O5]+H+;314.2094:[C17H28O5+H]+H+;315.211:[C17H28O5+2H]+H+;317.2013:[C16H26O6+2H]+H+;329.1971:[C17H27O6+H]+H+;331.2156:[C17H28O6+2H]+H+;332.2191:[C17H29O6+2H]+H+;349.2246:[C17H31O7+H]+H+;357.2303:[C19H30O6+2H]+H+;369.2314:[C20H32O6]+H+;370.2313:[C20H32O6+H]+H+;387.2419:[C20H34O7]+H+;388.2426:[C20H34O7+H]+H+ UHFFFAOYSA GNTQYDMQNLYENY 476.7176768334128 55.0533_13.5;67.0542_13.5;81.0705_16.4;83.0852_32.2;95.0856_35.4;107.0849_17.1;109.1016_26.7;139.0786_14.2;153.0915_13.2;231.0761_13.2;239.1239_14.2;295.194_254.6;296.1995_51.6;297.2027_20.0;311.1886_25.1;313.205_580.1;314.2094_77.3;315.211_22.6;317.2013_22.9;329.1971_16.1;331.2156_999.0;332.2191_151.5;349.2246_58.0;357.2303_18.4;369.2314_135.3;370.2313_27.7;387.2419_151.5;388.2426_58.0 28 59 1369 1369_CNP0298818 0.9199729890476497 0.860555841584831 InChI=1S/C21H34O8/c1-9-4-5-11-10(2)19(26)29-18(11)21(3)12(9)6-7-14(21)28-20-17(25)16(24)15(23)13(8-22)27-20/h9-18,20,22-25H,4-8H2,1-3H3 796.0;1592.0;1056.0;1044.0;1492.0;1256.0;1056.0;796.0;1044.0;796.0;1144.0;1504.0;1404.0;708.0;808.0;1628.0;708.0;1256.0;696.0;1156.0;1392.0;1492.0;1244.0;1156.0;808.0;708.0;708.0;808.0 2 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414.225368048 CNP0154323 C21H34O8 55.0533:[C4H8-H]+;67.0542:[C5H9-2H]+;81.0705:[C6H9]+;83.0852:[C6H11]+;95.0856:[C7H12-H]+;107.0849:[C8H13-2H]+;109.1016:[C8H13]+;111.0476:[C6H8O2-H]+;139.0786:[C8H11O2]+;153.0915:[C9H14O2-H]+;227.0924:[C11H16O5-H]+;231.0761:[C10H16O6-H]+;239.1239:[C13H18O4]+H+;295.194:[C17H26O4]+H+;296.1995:[C17H26O4+H]+H+;297.2027:[C17H26O4+2H]+H+;311.1886:[C17H26O5]+H+;313.205:[C17H26O5+2H]+H+;317.2013:[C16H28O6]+H+;329.1971:[C17H27O6+H]+H+;331.2156:[C17H30O6]+H+;332.2191:[C17H30O6+H]+H+;341.1313:[C16H23O8-2H]+;357.2303:[C19H31O6+H]+H+;369.2314:[C20H34O6-H]+;370.2313:[C20H34O6]+;387.2419:[C20H34O7]+H+;388.2426:[C20H34O7+H]+H+ UHFFFAOYSA VEEPYXRCHAGQOU 469.13409737537074 55.0533_13.5;67.0542_13.5;81.0705_16.4;83.0852_32.2;95.0856_35.4;107.0849_17.1;109.1016_26.7;111.0476_21.6;139.0786_14.2;153.0915_13.2;227.0924_20.9;231.0761_13.2;239.1239_14.2;295.194_254.6;296.1995_51.6;297.2027_20.0;311.1886_25.1;313.205_580.1;317.2013_22.9;329.1971_16.1;331.2156_999.0;332.2191_151.5;341.1313_12.9;357.2303_18.4;369.2314_135.3;370.2313_27.7;387.2419_151.5;388.2426_58.0 28 59 1369 1369_CNP0154323 0.9189694789737581 0.8063293205260452 InChI=1S/C24H31NO5/c1-5-17(26)16-7-6-9-24-10-8-15(12-25(16)24)11-18-19(24)13(2)21(29-18)22-20(28-4)14(3)23(27)30-22/h8,10-11,13,15-17,19,26H,5-7,9,12H2,1-4H3/p+1 1001.0;1113.0;1113.0;1013.0;1113.0;1332.0;1056.0;1156.0;1628.0;1056.0;1628.0;1492.0;1349.0;1256.0;1056.0;1156.0;1256.0;708.0;1156.0;1520.0;1868.0;2132.0;1244.0;1768.0;1156.0;808.0;708.0;708.0;808.0 2 55.0533:[C]([C][C])[C];67.0542:[C]([C])[C][C][C];81.0705:[C]([C])[C][C][C][C];83.0852:[C]([C])[C][C][C][C];95.0856:[C]([C])[C][C][C][C][C];111.0476:C([C])(=C([C])O[C])[C]=O;138.9911:C1(=[C]C(=O)OC1=[C][O])O[C];141.0197:C1(=[C]C(=O)OC1=[C][O])O[C];153.0915:[C]([C])[C]=[C]C(=C([C])[C]=O)O[C];167.0221:C1([C])=C(C(=C([C])[O])OC1=O)O[C];169.0828:[C]([C])C(=[C]C(=C([C])[C]=O)O[C])[O];178.0206:C1([C])=C(C(=[C]O[C]=[C])OC1=O)O[C];231.0761:[C]1=[C][C]2[C]=C3[C]([C]([C])C(=[C]O[C]=O)O3)[C]1[N+][C]2;239.1239:[C]1[C][C]C23[C]=[C][C]([C]=C4[C]2[C]([C])C(=[C])O4)[C][N+]3[C]1;311.1886:[C]1[C][C]C23[C]=[C][C]([C]=C4[C]2[C]([C])C(=[C]C(=[C][C])O[C])O4)[C][N+]3[C]1;313.205:[C]1[C][C]C23[C]=[C][C]([C]=C4[C]2[C]([C])C(=[C]C(=[C][C])O[C])O4)[C][N+]3[C]1;314.2094:[C]1[C][C]C23[C]=[C][C]([C]=C4[C]2[C]([C])C(=[C]C(=[C][C])O[C])O4)[C][N+]3[C]1;317.2013:[C]([C])[C]([C]1[C][C][C]C23[C]=[C][C]([C]=C4[C]2[C]([C])C(=[C][O])O4)[C][N+]13)[O];329.1971:[C]1[C][C]C23[C]=[C][C]([C]=C4[C]2[C]([C])C(=C(C(=[C][C])O[C])[O])O4)[C][N+]3[C]1;331.2156:[C]1[C][C]C23[C]=[C][C]([C]=C4[C]2[C]([C])C(=[C][C]O[C])O4)[C][N+]3[C]1[C]([C])[O];332.2191:[C]([C])[C]([C]([C])[N+]1[C][C]2[C]=[C]C1([C])[C]3[C]([C])C(=[C][C]O[C])OC3=[C]2)[O];333.218:[C]([C])[C]([C]1[C][C][C]C2([C])[C]3[C]([C])C(=[C][C]O[C])OC3=[C][C][C][N+]12)[O];341.1313:[C]1=[C][C]2[C]=C3[C]([C]([C])C(=C4C(=C([C])C(=O)O4)O[C])O3)[C]1[N+]([C]2)[C][C][O];349.2246:[C]([C])[C]([C]1[C][C][C]C([C])([C][C]([C])[C]=C2C(=C([C])C(=O)O2)O[C])[N+]1[C])[O];357.2303:[C]1[C][C]C23[C]=[C][C]([C]=C4[C]2[C]([C])C(=[C]C(=[C][C])O[C])O4)[C][N+]3[C]1[C]([C])[O];369.2314:[C]([C])[C]([C]1[C][C][C]C23[C]=[C][C]([C]=C4[C]2[C]([C])C(=[C]C(=[C][C])O[C])O4)[C][N+]13)[O];370.2313:[C]([C])[C]([C]1[C][C][C]C23[C]=[C][C]([C]=C4[C]2[C]([C])C(=[C]C(=[C][C])O[C])O4)[C][N+]13)[O];387.2419:[C]([C])[C]([C]1[C][C][C]C23[C]=[C][C]([C]=C4[C]2[C]([C])C(=C(C(=[C][C])O[C])[O])O4)[C][N+]13)[O];388.2426:[C]([C])[C]([C]1[C][C][C]C23[C]=[C][C]([C]=C4[C]2[C]([C])C(=C(C(=[C][C])O[C])[O])O4)[C][N+]13)[O] 414.22749954409 CNP0315263 C24H32NO5+ 55.0533:[C4H7]+;67.0542:[C5H8-H]+;81.0705:[C6H10-H]+;83.0852:[C6H10]+H+;95.0856:[C7H12-H]+;111.0476:[C6H6O2]+H+;138.9911:[C6H3O4]+;141.0197:[C6H3O4+H]+H+;153.0915:[C9H10O2+2H]+H+;167.0221:[C8H7O4]+;169.0828:[C9H10O3+2H]+H+;178.0206:[C9H7O4-H]+;231.0761:[C13H12NO3]+H+;239.1239:[C16H19NO-2H]+;311.1886:[C20H25NO2]+;313.205:[C20H25NO2+H]+H+;314.2094:[C20H25NO2+2H]+H+;317.2013:[C19H26NO3]+H+;329.1971:[C20H25NO3+H]+H+;331.2156:[C20H26NO3+2H]+H+;332.2191:[C20H27NO3+2H]+H+;333.218:[C20H28NO3+2H]+H+;341.1313:[C19H21NO5-2H]+;349.2246:[C20H29NO4+H]+H+;357.2303:[C22H29NO3+H]+H+;369.2314:[C23H32NO3-H]+;370.2313:[C23H32NO3]+;387.2419:[C23H32NO4]+H+;388.2426:[C23H32NO4+H]+H+ UHFFFAOYSA IBLHUYGHYCXKAE 439.57237833123565 55.0533_13.5;67.0542_13.5;81.0705_16.4;83.0852_32.2;95.0856_35.4;111.0476_21.6;138.9911_15.1;141.0197_13.2;153.0915_13.2;167.0221_58.0;169.0828_15.5;178.0206_14.5;231.0761_13.2;239.1239_14.2;311.1886_25.1;313.205_580.1;314.2094_77.3;317.2013_22.9;329.1971_16.1;331.2156_999.0;332.2191_151.5;333.218_13.2;341.1313_12.9;349.2246_58.0;357.2303_18.4;369.2314_135.3;370.2313_27.7;387.2419_151.5;388.2426_58.0 29 59 1369 1369_CNP0315263 0.8844208483644183 0.7994570240989918 InChI=1S/C21H34O8/c1-9-4-5-15(29-20-18(25)17(24)16(23)14(8-22)28-20)21(3)7-13-11(6-12(9)21)10(2)19(26)27-13/h9-18,20,22-25H,4-8H2,1-3H3 796.0;1256.0;1492.0;1392.0;1492.0;1256.0;1056.0;796.0;1392.0;1144.0;1144.0;1244.0;1404.0;708.0;808.0;1651.0;708.0;1256.0;696.0;1156.0;1492.0;1244.0;1156.0;808.0;708.0;708.0;808.0 2 55.0533:[C][C][C][C];67.0542:[C]([C][C][C])[C];81.0705:[C]([C])([C])[C][C][C];83.0852:[C]([C])([C])[C][C][C];95.0856:[C]([C])[C][C][C][C][C];107.0849:[C]1[C][C]([C])[C][C]([C])[C]1;109.1016:[C]1[C][C]([C])[C][C]([C])[C]1;111.0476:[C]1([C])[C][C]([C])OC1=O;139.0786:[C]1([C])[C]([C][C])[C]([C])OC1=O;153.0915:[C]12[C][C][C]([C])[C][C]1OC([C]2)=O;215.0926:[C]([C][C][C])[C]O[C]1[C]([C]([C]([C]O1)[O])[O])[O];231.0761:[C]([C][C])[C]O[C]1[C]([C]([C]([C]([C][O])O1)[O])[O])[O];239.1239:[C]1([C])[C]2[C][C]C([C])([C][C]2OC1=O)[C]([C])O[C][O];295.194:[C]1[C][C]([C])[C]2[C][C]3[C]([C])C(=O)O[C]3[C]C2([C])[C]1O[C][C][O];296.1995:[C]1[C][C]([C])[C]2[C][C]3[C]([C])C(=O)O[C]3[C]C2([C])[C]1O[C][C][O];297.2027:[C]1[C][C]([C])[C]2[C][C]3[C]([C])[C]O[C]3[C]C2([C])[C]1O[C]([C][O])[O];311.1886:[C]1[C][C]([C])[C]2[C][C]3[C]([C])C(=O)O[C]3[C]C2([C])[C]1O[C]([C][O])[O];313.205:[C]1[C][C]([C])[C]2[C][C][C][C]C2([C])[C]1O[C]3[C]([C]([C]([C]O3)[O])[O])[O];317.2013:[C]1[C][C]([C])[C]([C])C([C])([C])[C]1O[C]2[C]([C]([C]([C]([C][O])O2)[O])[O])[O];329.1971:[C]1[C][C][C]2[C][C][C][C]C2([C])[C]1O[C]3[C]([C]([C]([C]([C][O])O3)[O])[O])[O];331.2156:[C]([C])([C])[C]([C][C])C([C])([C])[C]([C])O[C]1[C]([C]([C]([C]([C][O])O1)[O])[O])[O];341.1313:[C]12[C][C]C([C])([C][C]1OC([C]2)=O)[C]O[C]3[C]([C]([C]([C]([C][O])O3)[O])[O])[O];357.2303:[C]1[C][C][C]2[C][C]([C][C])[C][C]C2([C])[C]1O[C]3[C]([C]([C]([C]([C][O])O3)[O])[O])[O];369.2314:[C]1[C][C]([C])[C]2[C][C]([C][C])[C][C]C2([C])[C]1O[C]3[C]([C]([C]([C]([C][O])O3)[O])[O])[O];370.2313:[C]1[C][C]([C])[C]2[C][C]([C][C])[C][C]C2([C])[C]1O[C]3[C]([C]([C]([C]([C][O])O3)[O])[O])[O];387.2419:[C]1[C][C]([C])[C]2[C][C]([C][C])[C]([C]C2([C])[C]1O[C]3[C]([C]([C]([C]([C][O])O3)[O])[O])[O])[O];388.2426:[C]1[C][C]([C])[C]2[C][C]([C][C])[C]([C]C2([C])[C]1O[C]3[C]([C]([C]([C]([C][O])O3)[O])[O])[O])[O] 414.225368048 CNP0145521 C21H34O8 55.0533:[C4H8-H]+;67.0542:[C5H9-2H]+;81.0705:[C6H10-H]+;83.0852:[C6H10]+H+;95.0856:[C7H12-H]+;107.0849:[C8H13-2H]+;109.1016:[C8H13]+;111.0476:[C6H8O2-H]+;139.0786:[C8H11O2]+;153.0915:[C9H11O2+H]+H+;215.0926:[C10H16O5-H]+;231.0761:[C10H17O6-2H]+;239.1239:[C13H18O4]+H+;295.194:[C17H26O4]+H+;296.1995:[C17H26O4+H]+H+;297.2027:[C17H26O4+2H]+H+;311.1886:[C17H26O5]+H+;313.205:[C17H26O5+2H]+H+;317.2013:[C16H28O6]+H+;329.1971:[C17H27O6+H]+H+;331.2156:[C17H29O6+H]+H+;341.1313:[C16H23O8-2H]+;357.2303:[C19H31O6+H]+H+;369.2314:[C20H34O6-H]+;370.2313:[C20H34O6]+;387.2419:[C20H34O7]+H+;388.2426:[C20H34O7+H]+H+ UHFFFAOYSA XVGMYRALTIXNHP 435.8259293207168 55.0533_13.5;67.0542_13.5;81.0705_16.4;83.0852_32.2;95.0856_35.4;107.0849_17.1;109.1016_26.7;111.0476_21.6;139.0786_14.2;153.0915_13.2;215.0926_15.5;231.0761_13.2;239.1239_14.2;295.194_254.6;296.1995_51.6;297.2027_20.0;311.1886_25.1;313.205_580.1;317.2013_22.9;329.1971_16.1;331.2156_999.0;341.1313_12.9;357.2303_18.4;369.2314_135.3;370.2313_27.7;387.2419_151.5;388.2426_58.0 27 59 1369 1369_CNP0145521 0.8858596056249124 0.7928251154665683 InChI=1S/C21H34O8/c1-9-6-13-11(10(2)19(26)27-13)7-21(3)12(9)4-5-15(21)29-20-18(25)17(24)16(23)14(8-22)28-20/h9-18,20,22-25H,4-8H2,1-3H3 1044.0;1504.0;1056.0;1156.0;1056.0;1256.0;1056.0;796.0;796.0;796.0;1504.0;1144.0;1592.0;1404.0;708.0;808.0;1651.0;708.0;1256.0;696.0;1156.0;1492.0;1156.0;808.0;708.0;708.0;808.0 2 55.0533:[C]([C])[C][C];67.0542:[C]([C])[C][C][C];81.0705:[C]1[C][C][C]([C])[C]1;83.0852:[C]1[C][C][C]([C])[C]1;95.0856:[C]1[C][C]C([C])([C])[C]1;107.0849:[C]1[C][C]([C][C])[C]([C])[C]1;109.1016:[C]1[C][C]([C][C])[C]([C])[C]1;111.0476:[C]1([C])[C][C]([C])OC1=O;139.0786:[C]([C])[C][C]1[C][C]([C])C(=O)O1;153.0915:[C]([C])[C][C]1[C]([C])[C]([C])C(=O)O1;169.0828:[C]1[C][C]C([C])([C])[C]1O[C]([C][O])[O];227.0924:[C]1[C][C][C]([C])[C]1O[C]2[C]([C]([C]([C]O2)[O])[O])[O];231.0761:[C]1([C][O])[C]([C]([C]([C](O1)O[C][C]([C])[C])[O])[O])[O];239.1239:[C]1[C][C]C([C])([C][C]2[C]([C])C(=O)O[C]2)[C]1O[C][O];295.194:[C]1[C][C]2[C]([C])[C][C]3[C]([C]C2([C])[C]1O[C][C][O])[C]([C])C(=O)O3;296.1995:[C]1[C][C]2[C]([C])[C][C]3[C]([C]C2([C])[C]1O[C][C][O])[C]([C])C(=O)O3;297.2027:[C]1[C][C]2[C]([C])[C][C]3[C]([C]C2([C])[C]1O[C]([C][O])[O])[C]([C])[C]O3;311.1886:[C]1[C][C]2[C]([C])[C][C]3[C]([C]C2([C])[C]1O[C]([C][O])[O])[C]([C])C(=O)O3;313.205:[C]1[C][C]2[C]([C])[C][C][C][C]C2([C])[C]1O[C]3[C]([C]([C]([C]O3)[O])[O])[O];317.2013:[C]1[C][C]([C]([C])[C])C([C])([C])[C]1O[C]2[C]([C]([C]([C]([C][O])O2)[O])[O])[O];329.1971:[C]1[C][C]2[C][C][C][C][C]C2([C])[C]1O[C]3[C]([C]([C]([C]([C][O])O3)[O])[O])[O];331.2156:[C]([C])([C])[C]([C])C([C])([C][C])[C]([C])O[C]1[C]([C]([C]([C]([C][O])O1)[O])[O])[O];357.2303:[C]1[C][C]2[C][C][C][C]([C]C2([C])[C]1O[C]3[C]([C]([C]([C]([C][O])O3)[O])[O])[O])[C][C];369.2314:[C]1[C][C]2[C]([C])[C][C][C]([C]C2([C])[C]1O[C]3[C]([C]([C]([C]([C][O])O3)[O])[O])[O])[C][C];370.2313:[C]1[C][C]2[C]([C])[C][C][C]([C]C2([C])[C]1O[C]3[C]([C]([C]([C]([C][O])O3)[O])[O])[O])[C][C];387.2419:[C]1[C][C]2[C]([C])[C][C]([C]([C]C2([C])[C]1O[C]3[C]([C]([C]([C]([C][O])O3)[O])[O])[O])[C][C])[O];388.2426:[C]1[C][C]2[C]([C])[C][C]([C]([C]C2([C])[C]1O[C]3[C]([C]([C]([C]([C][O])O3)[O])[O])[O])[C][C])[O] 414.225368048 CNP0162412 C21H34O8 55.0533:[C4H7]+;67.0542:[C5H8-H]+;81.0705:[C6H9]+;83.0852:[C6H9+H]+H+;95.0856:[C7H11]+;107.0849:[C8H13-2H]+;109.1016:[C8H13]+;111.0476:[C6H8O2-H]+;139.0786:[C8H12O2-H]+;153.0915:[C9H14O2-H]+;169.0828:[C9H14O3-H]+;227.0924:[C11H16O5-H]+;231.0761:[C10H17O6-2H]+;239.1239:[C13H18O4]+H+;295.194:[C17H26O4]+H+;296.1995:[C17H26O4+H]+H+;297.2027:[C17H26O4+2H]+H+;311.1886:[C17H26O5]+H+;313.205:[C17H26O5+2H]+H+;317.2013:[C16H28O6]+H+;329.1971:[C17H27O6+H]+H+;331.2156:[C17H29O6+H]+H+;357.2303:[C19H31O6+H]+H+;369.2314:[C20H34O6-H]+;370.2313:[C20H34O6]+;387.2419:[C20H34O7]+H+;388.2426:[C20H34O7+H]+H+ UHFFFAOYSA QQVBYHXCQMSWGX 432.2105282975617 55.0533_13.5;67.0542_13.5;81.0705_16.4;83.0852_32.2;95.0856_35.4;107.0849_17.1;109.1016_26.7;111.0476_21.6;139.0786_14.2;153.0915_13.2;169.0828_15.5;227.0924_20.9;231.0761_13.2;239.1239_14.2;295.194_254.6;296.1995_51.6;297.2027_20.0;311.1886_25.1;313.205_580.1;317.2013_22.9;329.1971_16.1;331.2156_999.0;357.2303_18.4;369.2314_135.3;370.2313_27.7;387.2419_151.5;388.2426_58.0 27 59 1369 1369_CNP0162412 0.8817301577417079 0.7808498975747268 InChI=1S/C24H31FN2O3/c1-3-18-15-27(16-20-6-9-22(30-2)13-23(20)28)11-10-19(18)12-24(29)26-14-17-4-7-21(25)8-5-17/h4-9,13,18-19,28H,3,10-12,14-16H2,1-2H3,(H,26,29) 753.0;853.0;1201.0;1201.0;1001.0;1158.0;1158.0;908.0;405.0;2120.0;1672.0;1772.0;1708.0;1584.0;1584.0;1584.0;1684.0;1224.0;1224.0;1224.0;1224.0;1324.0;1213.0;2648.0;1224.0;1032.0;1224.0;1324.0 2 55.0533:[C]([C])[C][C];60.0445:C([C])(=[N])[O];67.0542:[C]([C])[C]([C])[C];81.0705:[C]([C])[C]([C])[C][C];83.0852:[C]([C])[C]([C])[C][C];95.0856:[C]([C])[C]([C])[C][C][C];109.1016:[C]([C])[C]([C])[C]([C][C])[C];111.0476:[c]1[c][c]c([c]c1[O])[O];139.0786:[c]1[c]c([C])c([c]c1O[C])[O];169.0828:[c]([c][c][C]N=C([C][C])[O])c([c])F;295.194:[C]([C])[C]1[C]N([C][C][C]1[C]C(=N[C])[O])[C][c]c([c][c]O[C])[O];296.1995:[C]([C])[C]1[C]N([C][C][C]1[C]C(=N[C])[O])[C][c]c([c][c]O[C])[O];297.2027:[C]([C])[C]1[C]N([C][C][C]1[C]C(=N[C]c2[c][c][c][c][c]2)[O])[C][c][c];311.1886:[C]([C])[C]1[C]N([C][C][C]1[C][C]=N[C]c2[c][c]c([c][c]2)F)[C][c][c][c];313.205:[C]([C])[C]1[C]N([C][C][C]1[C]C(=N[C][c][c])[O])[C]c2[c][c][c][c]c2[O];314.2094:[C]([C])[C]1[C]N([C][C][C]1[C]C(=N[C][c])[O])[C]c2[c][c]c([c][c]2)O[C];315.211:[C]([C])[C]1[C]N([C][C][C]1[C]C(=N[C][c])[O])[C]c2[c][c]c([c][c]2)O[C];317.2013:[C]([C])[C]1[C]N([C][C][C]1[C]C(=N[C]c2[c][c]c([c][c]2)F)[O])[C][c][c];329.1971:[C]([C])[C]1[C]N([C][C][C]1[C]C(=N[C]c2[c][c]c([c][c]2)F)[O])[C][c][c][c];331.2156:[C]([C])[C]1[C]N([C][C][C]1[C]C(=N[C][c])[O])[C]c2[c][c]c([c]c2[O])O[C];332.2191:[C]([C])[C]1[C]N([C][C][C]1[C]C(=N[C][c])[O])[C]c2[c][c]c([c]c2[O])O[C];333.218:[C]([C])[C]1[C]N([C][C][C]1[C]C(=N[C][c])[O])[C]c2[c][c]c([c]c2[O])O[C];341.1313:[c]1[c]c([c][c]c1F)[C]N=C([C][C][C][C][N][C]c2[c][c]c([c]c2[O])[O])[O];349.2246:[C]([C])[C]1[C]N([C][C][C]1[C]C(=N[C][c][c][c][c]F)[O])[C][c][c][c][c]O[C];357.2303:[C]([C])[C]1[C]N([C][C][C]1[C]C(=N[C]c([c])[c])[O])[C]c2[c][c]c([c]c2[O])O[C];369.2314:[c]1[c]c([c][c][c]1)[C]N=C([C][C]2[C][C]N([C][C]2)[C]c3[c][c]c([c]c3[O])O[C])[O];370.2313:[C]([C])[C]1[C]N([C][C][C]1[C]C(=N[C]c([c])[c][c])[O])[C]c2[c][c]c([c]c2[O])O[C];387.2419:[C]([C])[C]1[C]N([C][C][C]1[C]C(=N[C]c2[c][c]c([c][c]2)F)[O])[C][c][c][c]c([c])O[C] 414.23187107199993 CNP0135121 C24H31FN2O3 55.0533:[C4H8-H]+;60.0445:[C2H3NO+2H]+H+;67.0542:[C5H9-2H]+;81.0705:[C6H11-2H]+;83.0852:[C6H11]+;95.0856:[C7H13-2H]+;109.1016:[C8H15-2H]+;111.0476:[C6H4O2+2H]+H+;139.0786:[C8H9O2+H]+H+;169.0828:[C9H9FNO+2H]+H+;295.194:[C16H25N2O3+H]+H+;296.1995:[C16H25N2O3+2H]+H+;297.2027:[C19H25N2O]+;311.1886:[C20H24FN2]+;313.205:[C19H24N2O2]+H+;314.2094:[C19H25N2O2]+H+;315.211:[C19H25N2O2+H]+H+;317.2013:[C19H25FN2O]+H+;329.1971:[C20H26FN2O]+;331.2156:[C19H27N2O3]+;332.2191:[C19H27N2O3]+H+;333.218:[C19H27N2O3+H]+H+;341.1313:[C19H20FN2O3-2H]+;349.2246:[C20H27FN2O2+2H]+H+;357.2303:[C21H29N2O3]+;369.2314:[C22H26N2O3+2H]+H+;370.2313:[C22H30N2O3]+;387.2419:[C23H30FN2O2+H]+H+ UHFFFAOYSA ZPGCAEKXUODYPD 425.682209314547 55.0533_13.5;60.0445_24.5;67.0542_13.5;81.0705_16.4;83.0852_32.2;95.0856_35.4;109.1016_26.7;111.0476_21.6;139.0786_14.2;169.0828_15.5;295.194_254.6;296.1995_51.6;297.2027_20.0;311.1886_25.1;313.205_580.1;314.2094_77.3;315.211_22.6;317.2013_22.9;329.1971_16.1;331.2156_999.0;332.2191_151.5;333.218_13.2;341.1313_12.9;349.2246_58.0;357.2303_18.4;369.2314_135.3;370.2313_27.7;387.2419_151.5 28 59 1369 1369_CNP0135121 0.8710593020741989 0.7798149759543879 InChI=1S/C22H30N4O4/c1-15(27)26-10-7-16(8-11-26)24-14-22-20(28)6-5-18(29-22)12-17-13-21(30-25-17)19-4-2-3-9-23-19/h2-4,9,13,16,18,20,22,24,28H,5-8,10-12,14H2,1H3 958.0;1113.0;1115.0;1158.0;796.0;1056.0;1056.0;1244.0;808.0;1068.0;1044.0;1730.0;753.0;853.0;1319.0;1201.0;1455.0;1101.0;1835.0;1935.0;1630.0;2145.0;2645.0;1125.0;1439.0;1539.0;1573.0;2144.0;2646.0 2 55.0533:[C][C][C][C];60.0445:[C]([C][N])[O];67.0542:[C][C][C][C][C];111.0476:[C]([C][C][N])[N]C([C])=O;139.0786:[C]1[C][C]([C][C]N1[C]=O)[N][C];153.0915:[C]1[C][C]([C][C]N1[C]=O)[N][C][C];169.0828:[C]([C][C]([C]c1[c][c]on1)[O])[C][O];199.0577:[c]1[c][c]c(-c2[c]c([C][C]O[C])no2)n[c]1;215.0926:[c]1[c][c]c(-c2[c]c([C][C]([C][C])[O])no2)n[c]1;227.0924:[c]1[c][c]c(-c2[c]c([C][C]([C][C][C])[O])no2)n[c]1;231.0761:[c]1[c][c]c(-c2[c]c([C][C]O[C][C][O])no2)n[c]1;239.1239:[C]1[C][C]([C]c2[c]c(-[c][n])on2)O[C]([C][N])[C]1[O];295.194:[C]1[C][C]([C]c2[c][c]on2)O[C]([C][N][C]3[C][C][N][C][C]3)[C]1[O];296.1995:[C]1[C][C]([C]c2[c][c]on2)O[C]([C][N][C]3[C][C][N][C][C]3)[C]1[O];297.2027:[C]1[C][C]([C][c][n])O[C]([C][N][C]2[C][C]N([C][C]2)C([C])=O)[C]1[O];311.1886:[C]1[C][C]([C]c2[c][c]on2)O[C]([C][N][C][C][C][N]C([C])=O)[C]1[O];313.205:[C]1[C][C]([C][c]no)O[C]([C][N][C]2[C][C]N([C][C]2)C([C])=O)[C]1[O];329.1971:[c]1[c][c]c(-c2[c]c([C][C]([C])O[C][C][N][C]3[C][C][N][C][C]3)no2)n[c]1;331.2156:[c][c][c][c]-c1[c]c([C][C]2[C][C][C]([C]([C][N][C]([C][C])[C][C])O2)[O])no1;332.2191:[c][c][c][c]-c1[c]c([C][C]2[C][C][C]([C]([C][N][C]([C][C])[C][C])O2)[O])no1;333.218:[c]([c])[c]-c1[c]c([C][C]2[C][C][C]([C]([C][N][C]3[C][C][N][C][C]3)O2)[O])no1;349.2246:[C]([C][C][C]c1[c]c(-[c][n])on1)[C]([C][C][N][C]2[C][C]N([C][C]2)C([C])=O)[O];350.2283:[C]1[C][C]([C][c][c]c(-[c][c])o)O[C]([C][N][C]2[C][C]N([C][C]2)C([C])=O)[C]1[O];357.2303:[c]1[c][c]c(-c2[c]c([C][C][C][C][C]([C][C][N][C]3[C][C][N][C][C]3)[O])no2)n[c]1;369.2314:[c]1[c][c]c(-c2[c]c([C][C]([C][C])O[C][C][N][C]3[C][C]N([C][C]3)[C][C])no2)n[c]1;370.2313:[c]1[c][c]c(-c2[c]c([C][C]([C][C])O[C][C][N][C]3[C][C]N([C][C]3)[C][C])no2)n[c]1;387.2419:[c]1[c][c]c(-c2[c]c([C][C][C][C][C]([C][C][N][C]([C])[C][C][N]C([C])=O)[O])no2)n[c]1;388.2426:[C]([C][C][C]c1[c]c(-c([c])n[c][c])on1)[C]([C][C][N][C]2[C][C]N([C][C]2)C([C])=O)[O];389.2512:[c]([c][c][c]-c([c][c][C][C]1[C][C][C]([C]([C][N][C]2[C][C]N([C][C]2)C([C])=O)O1)[O])o)[c] 414.22670543999993 CNP0143852 C22H30N4O4 55.0533:[C4H7]+;60.0445:[C2H4NO+H]+H+;67.0542:[C5H9-2H]+;111.0476:[C5H9N2O-2H]+;139.0786:[C7H12N2O-H]+;153.0915:[C8H13N2O]+;169.0828:[C8H10NO3]+H+;199.0577:[C11H9N2O2-2H]+;215.0926:[C12H12N2O2-H]+;227.0924:[C13H11N2O2]+;231.0761:[C12H11N2O3]+;239.1239:[C11H14N3O3+2H]+H+;295.194:[C15H23N3O3+H]+H+;296.1995:[C15H23N3O3+2H]+H+;297.2027:[C15H25N3O3+H]+H+;311.1886:[C15H22N3O4+2H]+H+;313.205:[C15H25N3O4+H]+H+;329.1971:[C18H23N4O2+H]+H+;331.2156:[C19H26N2O3]+H+;332.2191:[C19H26N2O3+H]+H+;333.218:[C18H25N3O3+H]+H+;349.2246:[C18H26N4O3+2H]+H+;350.2283:[C19H27N2O4+2H]+H+;357.2303:[C20H27N4O2+H]+H+;369.2314:[C21H28N4O2]+H+;370.2313:[C21H28N4O2+H]+H+;387.2419:[C21H28N4O3+2H]+H+;388.2426:[C21H29N4O3+2H]+H+;389.2512:[C22H30N2O4+2H]+H+ UHFFFAOYSA JJISBMAFJMCTOR 425.1180192913664 55.0533_13.5;60.0445_24.5;67.0542_13.5;111.0476_21.6;139.0786_14.2;153.0915_13.2;169.0828_15.5;199.0577_17.1;215.0926_15.5;227.0924_20.9;231.0761_13.2;239.1239_14.2;295.194_254.6;296.1995_51.6;297.2027_20.0;311.1886_25.1;313.205_580.1;329.1971_16.1;331.2156_999.0;332.2191_151.5;333.218_13.2;349.2246_58.0;350.2283_14.8;357.2303_18.4;369.2314_135.3;370.2313_27.7;387.2419_151.5;388.2426_58.0;389.2512_17.1 29 59 1369 1369_CNP0143852 0.8877333758352325 0.7180129723405781 InChI=1S/C22H30N4O4/c1-13(2)19(23)21(28)26-9-7-14(8-10-26)20(27)25-18(22(29)30)11-15-12-24-17-6-4-3-5-16(15)17/h3-6,12-14,18-19,24H,7-11,23H2,1-2H3,(H,25,27)(H,29,30) 653.0;853.0;1158.0;1201.0;796.0;1201.0;1058.0;808.0;696.0;348.0;1101.0;1784.0;2067.0;2167.0;1224.0;1572.0;1572.0;1672.0;1772.0;448.0;2167.0;1201.0;348.0;448.0;1596.0;2167.0 2 55.0533:[C]([C])([C])[C];60.0445:[C]([C][N])=O;67.0542:[C][C][C][C][C];111.0476:[C]([C])[C](C([N][C])=O)[N];139.0786:[C]1[C][C][C][C]N1C([C][N])=O;153.0915:[C]([C][C])[N]C([C]([C]([C])[C])[N])=O;169.0828:[C][C][C]([C][C])C(=N[C]C(=O)[O])[O];215.0926:[c]1[c][c]c2c([C][C](C(=O)[O])N=[C])[c]nc2[c]1;227.0924:[C]1[C][C]([C][C]N1[C]=O)C(=N[C]([C])C(=O)[O])[O];231.0761:[c]1[c][c]c2c([C][C](C(=O)[O])N=[C][O])[c]nc2[c]1;239.1239:[c]1[c][c]c2c([C][C]N=C([C]([C])[C][C])[O])[c]nc2[c]1;295.194:[C]1[C][C]([C][C]N1C([C]([C]([C])[C])[N])=O)[C]=N[C]([C][c])C(=O)[O];296.1995:[C]1[C][C]([C][C]N1[C][C]([C]([C])[C])[N])C(=N[C]([C][c])C(=O)[O])[O];297.2027:[C]1[C][C]([C][C]N1[C][C]([C]([C])[C])[N])C(=N[C]([C][c])C(=O)[O])[O];311.1886:[C]1[C][C]([C][C]N1C([C]([C]([C])[C])[N])=O)C(=N[C]([C][c])C(=O)[O])[O];317.2013:[C]1[C][C]([C][C]N1C([C]([C]([C])[C])[N])=O)C(=N[C][C]c2[c]n[c][c]2)[O];329.1971:[C]1[C][C]([C][C]N1C([C]([C]([C])[C])[N])=O)C(=N[C][C]c2[c]n[c]c2[c])[O];331.2156:[C]1[C][C]([C][C]N1C([C]([C]([C])[C])[N])=O)C(=N[C][C]c2[c]n[c]c2[c])[O];332.2191:[C]1[C][C]([C][C]N1C([C]([C]([C])[C])[N])=O)C(=N[C][C]c2[c]n[c]c2[c])[O];341.1313:[c]1[c][c]c2c([C][C](C(=O)[O])N=C([C]3[C][C]N([C][C]3)[C]=O)[O])[c]nc2[c]1;349.2246:[C]1[C][C]([C][C]N1[C][C]([C]([C])[C])[N])C(=N[C]([C]c2[c]n[c][c]2)C(=O)[O])[O];357.2303:[c]1[c][c]c2c([C][C]N=C([C]([C])[C][C][N]C([C]([C]([C])[C])[N])=O)[O])[c]nc2[c]1;369.2314:[c]1[c][c]c2c([C][C]N=C([C]3[C][C]N([C][C]3)C([C]([C]([C])[C])[N])=O)[O])[c]nc2[c]1;370.2313:[c]1[c][c]c2c([C][C]N=C([C]3[C][C]N([C][C]3)C([C]([C]([C])[C])[N])=O)[O])[c]nc2[c]1;387.2419:[c]1[c][c]c2c([C][C](C(=O)[O])N=C([C]([C])[C][C][N][C][C]([C]([C])[C])[N])[O])[c]nc2[c]1;388.2426:[c]([c])c1c([c])c([C][C](C(=O)[O])N=C([C]2[C][C]N([C][C]2)[C][C]([C]([C])[C])[N])[O])[c]n1 414.2267054400001 CNP0163082 C22H30N4O4 55.0533:[C4H6]+H+;60.0445:[C2H3NO+2H]+H+;67.0542:[C5H9-2H]+;111.0476:[C5H9N2O-2H]+;139.0786:[C7H12N2O-H]+;153.0915:[C8H15N2O-2H]+;169.0828:[C8H12NO3-H]+;215.0926:[C12H9N2O2+H]+H+;227.0924:[C10H14N2O4]+H+;231.0761:[C12H11N2O3]+;239.1239:[C15H16N2O-H]+;295.194:[C15H22N3O3+2H]+H+;296.1995:[C15H24N3O3+H]+H+;297.2027:[C15H24N3O3+2H]+H+;311.1886:[C15H24N3O4]+H+;317.2013:[C17H24N4O2]+H+;329.1971:[C18H25N4O2]+;331.2156:[C18H25N4O2+H]+H+;332.2191:[C18H25N4O2+2H]+H+;341.1313:[C18H20N3O4-H]+;349.2246:[C18H26N4O3+2H]+H+;357.2303:[C20H26N4O2+2H]+H+;369.2314:[C21H28N4O2]+H+;370.2313:[C21H28N4O2+H]+H+;387.2419:[C21H28N4O3+2H]+H+;388.2426:[C21H29N4O3+2H]+H+ UHFFFAOYSA NWFUOMFAODURJA 391.4265076191445 55.0533_13.5;60.0445_24.5;67.0542_13.5;111.0476_21.6;139.0786_14.2;153.0915_13.2;169.0828_15.5;215.0926_15.5;227.0924_20.9;231.0761_13.2;239.1239_14.2;295.194_254.6;296.1995_51.6;297.2027_20.0;311.1886_25.1;317.2013_22.9;329.1971_16.1;331.2156_999.0;332.2191_151.5;341.1313_12.9;349.2246_58.0;357.2303_18.4;369.2314_135.3;370.2313_27.7;387.2419_151.5;388.2426_58.0 26 59 1369 1369_CNP0163082 0.8374770741777766 0.7049008313799251 InChI=1S/C22H30N4O4/c1-29-19-10-16-17(11-20(19)30-2)24-14-26(22(16)28)13-21(27)23-12-15-6-5-9-25-8-4-3-7-18(15)25/h10-11,14-15,18H,3-9,12-13H2,1-2H3,(H,23,27) 753.0;1584.0;1784.0;810.0;2067.0;1158.0;2167.0;1324.0;1224.0;1877.0;1977.0;1934.0;1213.0;1058.0;1213.0;1013.0;1001.0;1113.0;1629.0;653.0;958.0;753.0;1449.0;665.0 2 55.0533:[C]([C][C])[C];60.0445:C([C])(=[N])[O];67.0542:[C]([C][C])[C][C];111.0476:C([C]n[c][n])(=N[C])[O];139.0786:[C]1[C][C][N][C][C]1[C]N=[C][O];149.011:[c]1[c]c(n([C]C(=[N])[O])[c]n1)=O;153.0915:[C]1[C][C][N][C][C]1[C]N=C([C])[O];169.0828:[C]([C])[C]N=C([C]n([c][n])c=O)[O];231.0761:c12[c][c]c([c]c1n[c]n([C]C(=[N])[O])c2=O)O[C];311.1886:[C]1[C][C][C]2[C]([C][C][C]N2[C]1)[C]N=[C][C]n3[c]nc([c])c([c])c3=O;313.205:[C]1[C][C][C]2[C]([C][C][C]N2[C]1)[C]N=[C][C]n3[c]nc([c])c([c])c3=O;314.2094:[C]1[C][C][C]2[C]([C][C][C]N2[C]1)[C]N=C([C]n3[c]nc([c])c([c])[c]3)[O];315.211:[C]1[C][C][C]2[C]([C][C][C]N2[C]1)[C]N=C([C]n3[c]nc([c])c([c])[c]3)[O];317.2013:[C]1[C][C][C]2[C]([C][C][C]N2[C]1)[C]N=C([C]n3[c]nc([c])[c]c3=O)[O];329.1971:[C]1[C][C][C]2[C]([C][C][C]N2[C]1)[C]N=C([C]n3[c]nc([c])c([c])c3=O)[O];331.2156:[C]1[C][C][C]2[C]([C][C][C]N2[C]1)[C]N=C([C]n[c]nc([c][c]O[C])[c])[O];332.2191:[C]1[C][C][C]2[C]([C][C][C]N2[C]1)[C]N=C([C]n[c]nc([c][c]O[C])[c])[O];333.218:[C]1[C][C][C]2[C]([C][C][C]N2[C]1)[C]N=C([C]nc([c][c][c][c]O[C])=O)[O];341.1313:[C]1[C][C][N][C][C]1[C]N=C([C]n2[c]nc3[c]c(c([c]c3c2=O)[O])O[C])[O];357.2303:[C]1[C][C][C]2[C]([C][C][C]N2[C]1)[C]N=C([C]n[c]nc3[c]c([c][c][c]3)O[C])[O];369.2314:[C]1[C][C][C]2[C]([C][C][C]N2[C]1)[C]N=[C][C]n[c]nc3[c]c(c([c][c]3)O[C])O[C];370.2313:[C]1[C][C][C]2[C]([C][C][C]N2[C]1)[C]N=[C][C]n[c]nc3[c]c(c([c][c]3)O[C])O[C];387.2419:[C]1[C][C][C]2[C]([C][C][C]N2[C]1)[C]N=C([C]n[c]nc3[c]c(c([c][c]3)O[C])O[C])[O];388.2426:[C]1[C][C][C]2[C]([C][C][C]N2[C]1)[C]N=C([C]n[c]nc3[c]c(c([c][c]3)O[C])O[C])[O] 414.2267054400001 CNP0163133 C22H30N4O4 55.0533:[C4H8-H]+;60.0445:[C2H3NO+2H]+H+;67.0542:[C5H9-2H]+;111.0476:[C4H6N3O-H]+;139.0786:[C7H11N2O]+;149.011:[C6H4N3O2-H]+;153.0915:[C8H13N2O]+;169.0828:[C7H9N3O2+H]+H+;231.0761:[C11H8N3O3]+H+;311.1886:[C18H22N4O]+H+;313.205:[C18H22N4O+2H]+H+;314.2094:[C18H24N4O+H]+H+;315.211:[C18H24N4O+2H]+H+;317.2013:[C17H23N4O2+H]+H+;329.1971:[C18H24N4O2]+H+;331.2156:[C18H26N4O2]+H+;332.2191:[C18H26N4O2+H]+H+;333.218:[C18H25N3O3+H]+H+;341.1313:[C17H19N4O4-2H]+;357.2303:[C20H26N4O2+2H]+H+;369.2314:[C21H28N4O2]+H+;370.2313:[C21H28N4O2+H]+H+;387.2419:[C21H30N4O3]+H+;388.2426:[C21H30N4O3+H]+H+ UHFFFAOYSA BMCMFXYLUJCSQB 384.2783922767328 55.0533_13.5;60.0445_24.5;67.0542_13.5;111.0476_21.6;139.0786_14.2;149.011_30.6;153.0915_13.2;169.0828_15.5;231.0761_13.2;311.1886_25.1;313.205_580.1;314.2094_77.3;315.211_22.6;317.2013_22.9;329.1971_16.1;331.2156_999.0;332.2191_151.5;333.218_13.2;341.1313_12.9;357.2303_18.4;369.2314_135.3;370.2313_27.7;387.2419_151.5;388.2426_58.0 24 59 1369 1369_CNP0163133 0.8301029100915405 0.7020889164287148 InChI=1S/C22H30N4O4/c1-14(2)8-10-23-20(27)7-6-19-21(28)26(22(29)25-19)11-9-15-13-24-18-5-4-16(30-3)12-17(15)18/h4-5,12-14,19,24H,6-11H2,1-3H3,(H,23,27)(H,25,29) 753.0;853.0;1409.0;1409.0;810.0;1773.0;1213.0;753.0;1158.0;1321.0;405.0;1325.0;2243.0;2343.0;1784.0;1684.0;1877.0;1977.0;2077.0;808.0;2648.0;1213.0;1013.0;1113.0;653.0;753.0 2 55.0533:[C][C][C][C];60.0445:C([C])(=[N])[O];111.0476:[C]([C][C][N])C(=N[C])[O];153.0915:[C]([C][C][N])C(=N[C][C][C][C])[O];167.0221:[C]([C][C]1C([N]C(=N1)[O])=O)C(=[N])[O];169.0828:[C]([C][c][c][n])N1C([C]N=C1[O])=O;199.0577:[c]1[c]c([c]c2c([C][C][N][C]=O)[c]nc12)[O];215.0926:[c]1[c]c([c]c2c([C][C][N][C]=O)[c]nc12)O[C];227.0924:[c]1[c]c([c]c2c([C][C][N]C([C])=O)[c]nc12)O[C];231.0761:[c]1[c]c([c]c2c([C][C]N([C]=O)[C][O])[c]nc12)[O];239.1239:[C]([C][C]1C([N]C(=N1)[O])=O)C(=N[C][C][C]([C])[C])[O];295.194:[C]([C][C]1C(N([C][C][c][c])C(=N1)[O])=O)C(=N[C][C][C]([C])[C])[O];296.1995:[C]([C][C]C(N([C][C][c][c][n])[C][O])=O)C(=N[C][C][C]([C])[C])[O];297.2027:[C]([C][C]C(N([C][C][c][c][n])[C][O])=O)C(=N[C][C][C]([C])[C])[O];317.2013:[C]([C][C]1C(N([C][C]c2[c]n[c][c]2)C(=N1)[O])=O)[C]=N[C][C][C]([C])[C];329.1971:[C]([C][C]1C(N([C][C]c2[c]nc([c])[c]2)C(=N1)[O])=O)[C]=N[C][C][C]([C])[C];331.2156:[C]([C][C]N=C([N][C][C]c1[c]nc([c])c1[c])[O])C(=N[C][C][C]([C])[C])[O];332.2191:[C]([C][C]N=C([N][C][C]c1[c]nc([c])c1[c])[O])C(=N[C][C][C]([C])[C])[O];333.218:[C]([C][C]N=C([N][C][C]c1[c]nc([c])c1[c])[O])C(=N[C][C][C]([C])[C])[O];341.1313:[c]1[c]c([c]c2c([C][C]N3C([C]([C][C]C(=N[C])[O])N=C3[O])=O)[c]nc12)[O];349.2246:[c]([c])[c]n[c][c][C][C]N1C([C]([C][C]C(=N[C][C][C]([C])[C])[O])N=C1[O])=O;357.2303:[c]1[c][c][c]c2c([C][C][N]C(=N[C][C][C]C(=N[C][C][C]([C])[C])[O])[O])[c]nc12;369.2314:[c]1[c]c([c]c2c([C][C][N]C(=N[C][C][C][C]=N[C][C][C]([C])[C])[O])[c]nc12)O[C];370.2313:[c]1[c]c([c]c2c([C][C][N]C(=N[C][C][C][C]=N[C][C][C]([C])[C])[O])[c]nc12)O[C];387.2419:[c]1[c]c([c]c2c([C][C][N]C(=N[C][C][C]C(=N[C][C][C]([C])[C])[O])[O])[c]nc12)O[C];388.2426:[c]1[c]c([c]c2c([C][C][N]C(=N[C][C][C]C(=N[C][C][C]([C])[C])[O])[O])[c]nc12)O[C] 414.22670544 CNP0391864 C22H30N4O4 55.0533:[C4H8-H]+;60.0445:[C2H3NO+2H]+H+;111.0476:[C5H8N2O-H]+;153.0915:[C8H14N2O-H]+;167.0221:[C6H7N3O3-2H]+;169.0828:[C7H8N3O2+2H]+H+;199.0577:[C11H9N2O2-2H]+;215.0926:[C12H12N2O2-H]+;227.0924:[C13H13N2O2-2H]+;231.0761:[C12H10N2O3]+H+;239.1239:[C11H18N3O3-H]+;295.194:[C15H23N3O3+H]+H+;296.1995:[C15H24N3O3+H]+H+;297.2027:[C15H24N3O3+2H]+H+;317.2013:[C17H22N4O2+2H]+H+;329.1971:[C18H23N4O2+H]+H+;331.2156:[C18H26N4O2]+H+;332.2191:[C18H26N4O2+H]+H+;333.218:[C18H26N4O2+2H]+H+;341.1313:[C17H18N4O4-H]+;349.2246:[C18H26N4O3+2H]+H+;357.2303:[C20H26N4O2+2H]+H+;369.2314:[C21H28N4O2]+H+;370.2313:[C21H28N4O2+H]+H+;387.2419:[C21H30N4O3]+H+;388.2426:[C21H30N4O3+H]+H+ UHFFFAOYSA HYBRQEGZWXRYRV 382.7454700434668 55.0533_13.5;60.0445_24.5;111.0476_21.6;153.0915_13.2;167.0221_58.0;169.0828_15.5;199.0577_17.1;215.0926_15.5;227.0924_20.9;231.0761_13.2;239.1239_14.2;295.194_254.6;296.1995_51.6;297.2027_20.0;317.2013_22.9;329.1971_16.1;331.2156_999.0;332.2191_151.5;333.218_13.2;341.1313_12.9;349.2246_58.0;357.2303_18.4;369.2314_135.3;370.2313_27.7;387.2419_151.5;388.2426_58.0 26 59 1369 1369_CNP0391864 0.8227610348065826 0.69938579478145 InChI=1S/C22H30N4O4/c1-15(27)23-9-6-4-5-7-10-24-21-14-18-17-13-20(30-3)19(29-2)12-16(17)8-11-26(18)22(28)25-21/h12-14H,4-11H2,1-3H3,(H,23,27)(H,24,25,28) 753.0;1115.0;915.0;405.0;915.0;1015.0;2120.0;1324.0;1224.0;710.0;1406.0;1506.0;2242.0;1001.0;1527.0;1378.0;1001.0;1478.0;1018.0;958.0;1421.0;1013.0;1073.0;1013.0 2 55.0533:[C]([C])[C][C];60.0445:C([C])(=[N])[O];67.0542:c([C])([c])[c][c];83.0852:[C]([C][C][C])[C][C];111.0476:[C]([C])[C]N=cn[c][O];139.0786:[C]([C][C])[C][C]N=cn[c][O];153.0915:[C]([C][C][C])[C][C]N=cn[c][O];199.0577:[C]1[C]c2[c][c]c([c]c2-c([c])n1[c][O])O[C];215.0926:[C]1[C]c2[c][c]c([c]c2-c([c])n1c([n])[O])O[C];227.0924:[C]1[C]c2[c][c]c([c]c2-c3[c][c]nc(n13)[O])O[C];231.0761:[C]1[C]c2[c]c(c([c]c2-c([c])n1c([n])[O])O[C])[O];311.1886:[C]([C][C][C])[C][C]N=c[c]c1-c2[c]c(c([c]c2[C][C]n1)O[C])O[C];313.205:[C]([C][C][C])[C][C]N=c[c]c1-c2[c]c(c([c]c2[C][C]n1)O[C])O[C];314.2094:[C]([C][C][C])[C][C]N=c[c]c1-c2[c]c(c([c]c2[C][C]n1)O[C])O[C];315.211:[C]([C][C][C])[C][C]N=c[c]c1-c2[c]c(c([c]c2[C][C]n1)O[C])O[C];317.2013:[C]([C][C][C]N=C([C])[O])[C][C]N=c1[c]c2-c([c])[c][C][C]n2c(n1)[O];329.1971:[C]([C][C][C]N=C([C])[O])[C][C]N=c1[c]c2-c([c])c([C][C]n2c(n1)[O])[c];331.2156:[C]([C][C][C]N=C([C])[O])[C][C]N=c[c][c]-c1[c]c(c([c][c]1)O[C])O[C];332.2191:[C]([C][C][C]N=C([C])[O])[C][C]N=c[c][c]-c1[c]c(c([c][c]1)O[C])O[C];333.218:[C]([C][C][C]N=C([C])[O])[C][C]N=c([c][c]-[c][c]c(c([c])O[C])O[C])[n];357.2303:[C]([C][C][C]N=C([C])[O])[C][C]N=c[c][c]-c([c]c(c([c])O[C])O[C])[c][C][C];369.2314:[C]([C][C][C]N=[C][C])[C][C]N=c([c]c1-c2[c]c(c([c]c2[C][C]n1)O[C])O[C])[n];370.2313:[C]([C][C][C]N=[C][C])[C][C]N=c([c]c1-c2[c]c(c([c]c2[C][C]n1)O[C])O[C])[n];387.2419:[C]([C][C][C]N=C([C])[O])[C][C]N=c([c]c1-c2[c]c(c([c]c2[C][C]n1)O[C])O[C])[n] 414.22670544 CNP0378770 C22H30N4O4 55.0533:[C4H8-H]+;60.0445:[C2H4NO+H]+H+;67.0542:[C5H4+2H]+H+;83.0852:[C6H12-H]+;111.0476:[C5H7N2O]+;139.0786:[C7H11N2O]+;153.0915:[C8H13N2O]+;199.0577:[C12H10NO2-H]+;215.0926:[C12H10N2O2]+H+;227.0924:[C13H9N2O2+H]+H+;231.0761:[C12H11N2O3]+;311.1886:[C19H25N2O2-2H]+;313.205:[C19H25N2O2]+;314.2094:[C19H25N2O2]+H+;315.211:[C19H25N2O2+H]+H+;317.2013:[C17H23N4O2+H]+H+;329.1971:[C18H24N4O2]+H+;331.2156:[C19H25N2O3+H]+H+;332.2191:[C19H25N2O3+2H]+H+;333.218:[C18H25N3O3+H]+H+;357.2303:[C21H29N2O3]+;369.2314:[C21H27N4O2+H]+H+;370.2313:[C21H27N4O2+2H]+H+;387.2419:[C21H29N4O3+H]+H+ UHFFFAOYSA GKAGDJGSCNMTEX 381.27185674284704 55.0533_13.5;60.0445_24.5;67.0542_13.5;83.0852_32.2;111.0476_21.6;139.0786_14.2;153.0915_13.2;199.0577_17.1;215.0926_15.5;227.0924_20.9;231.0761_13.2;311.1886_25.1;313.205_580.1;314.2094_77.3;315.211_22.6;317.2013_22.9;329.1971_16.1;331.2156_999.0;332.2191_151.5;333.218_13.2;357.2303_18.4;369.2314_135.3;370.2313_27.7;387.2419_151.5 24 59 1369 1369_CNP0378770 0.8167089270287016 0.6965731029038087 InChI=1S/C22H30N4O4/c1-13(2)19(22(29)30)25-20(27)14-7-9-26(10-8-14)21(28)17(23)11-15-12-24-18-6-4-3-5-16(15)18/h3-6,12-14,17,19,24H,7-11,23H2,1-2H3,(H,25,27)(H,29,30) 753.0;853.0;1158.0;1201.0;796.0;796.0;1058.0;653.0;1001.0;1101.0;1784.0;2067.0;2167.0;1224.0;1572.0;1572.0;1672.0;1772.0;1201.0;2167.0;1201.0;348.0;448.0;1596.0;2167.0 2 55.0533:[C]([C])([C])[C];60.0445:[C]([C][N])=O;67.0542:[C][C][C][C][C];111.0476:[C]([C])[N]C([C]([C])[N])=O;139.0786:[C]1[C][C][C][C]N1C([C][N])=O;153.0915:[C]1[C][C][C][C]N1C([C]([C])[N])=O;169.0828:[C][C][C]([C][C])C(=N[C]C(=O)[O])[O];215.0926:[c]1[c][c]c2c([C][C](C([N][C])=O)[N])[c]nc2[c]1;227.0924:[C]([C][C]C(=N[C]([C]([C])[C])C(=O)[O])[O])[N][C]=O;239.1239:[c]1[c][c]c2c([C][C]C(N([C][C])[C][C])=O)[c]nc2[c]1;295.194:[C]1[C][C]([C][C]N1C([C]([C][c])[N])=O)[C]=N[C]([C]([C])[C])C(=O)[O];296.1995:[C]1[C][C]([C][C]N1[C][C]([C][c])[N])C(=N[C]([C]([C])[C])C(=O)[O])[O];297.2027:[C]1[C][C]([C][C]N1[C][C]([C][c])[N])C(=N[C]([C]([C])[C])C(=O)[O])[O];311.1886:[C]1[C][C]([C][C]N1C([C]([C][c])[N])=O)C(=N[C]([C]([C])[C])C(=O)[O])[O];317.2013:[C]1[C][C]([C][C]N1C([C]([C]c2[c]n[c][c]2)[N])=O)C(=N[C][C]([C])[C])[O];329.1971:[C]1[C][C]([C][C]N1C([C]([C]c2[c]n[c]c2[c])[N])=O)C(=N[C][C]([C])[C])[O];331.2156:[C]1[C][C]([C][C]N1C([C]([C]c2[c]n[c]c2[c])[N])=O)C(=N[C][C]([C])[C])[O];332.2191:[C]1[C][C]([C][C]N1C([C]([C]c2[c]n[c]c2[c])[N])=O)C(=N[C][C]([C])[C])[O];341.1313:[c]1[c][c]c2c([C][C](C([N][C][C][C]C(=N[C]C(=O)[O])[O])=O)[N])[c]nc2[c]1;349.2246:[C]1[C][C]([C][C]N1[C][C]([C]c2[c]n[c][c]2)[N])C(=N[C]([C]([C])[C])C(=O)[O])[O];357.2303:[c]1[c][c]c2c([C][C](C([N][C][C][C]([C])C(=N[C][C]([C])[C])[O])=O)[N])[c]nc2[c]1;369.2314:[c]1[c][c]c2c([C][C](C(N3[C][C][C]([C][C]3)C(=N[C][C]([C])[C])[O])=O)[N])[c]nc2[c]1;370.2313:[c]1[c][c]c2c([C][C](C(N3[C][C][C]([C][C]3)C(=N[C][C]([C])[C])[O])=O)[N])[c]nc2[c]1;387.2419:[c]1[c][c]c2c([C][C]([C][N][C][C][C]([C])C(=N[C]([C]([C])[C])C(=O)[O])[O])[N])[c]nc2[c]1;388.2426:[c]([c])c1c([c])c([C][C]([C]N2[C][C][C]([C][C]2)C(=N[C]([C]([C])[C])C(=O)[O])[O])[N])[c]n1 414.22670544 CNP0383980 C22H30N4O4 55.0533:[C4H8-H]+;60.0445:[C2H3NO+2H]+H+;67.0542:[C5H9-2H]+;111.0476:[C5H9N2O-2H]+;139.0786:[C7H12N2O-H]+;153.0915:[C8H14N2O-H]+;169.0828:[C8H12NO3-H]+;215.0926:[C12H13N3O]+;227.0924:[C10H15N2O4]+;239.1239:[C15H16N2O-H]+;295.194:[C15H22N3O3+2H]+H+;296.1995:[C15H24N3O3+H]+H+;297.2027:[C15H24N3O3+2H]+H+;311.1886:[C15H24N3O4]+H+;317.2013:[C17H24N4O2]+H+;329.1971:[C18H25N4O2]+;331.2156:[C18H25N4O2+H]+H+;332.2191:[C18H25N4O2+2H]+H+;341.1313:[C17H19N4O4-2H]+;349.2246:[C18H26N4O3+2H]+H+;357.2303:[C20H26N4O2+2H]+H+;369.2314:[C21H28N4O2]+H+;370.2313:[C21H28N4O2+H]+H+;387.2419:[C21H28N4O3+2H]+H+;388.2426:[C21H29N4O3+2H]+H+ UHFFFAOYSA KGHLMJHYFCEQQF 379.73851096625896 55.0533_13.5;60.0445_24.5;67.0542_13.5;111.0476_21.6;139.0786_14.2;153.0915_13.2;169.0828_15.5;215.0926_15.5;227.0924_20.9;239.1239_14.2;295.194_254.6;296.1995_51.6;297.2027_20.0;311.1886_25.1;317.2013_22.9;329.1971_16.1;331.2156_999.0;332.2191_151.5;341.1313_12.9;349.2246_58.0;357.2303_18.4;369.2314_135.3;370.2313_27.7;387.2419_151.5;388.2426_58.0 25 59 1369 1369_CNP0383980 0.8265429486742205 0.6894121239559889 InChI=1S/C27H30N2O2/c1-17-13-15-22-21-9-4-6-10-23(21)28-25(22)26(17)29-16-19(14-12-18(2)27(30)31-3)20-8-5-7-11-24(20)29/h4-11,16-18,26,28H,12-15H2,1-3H3 796.0;1201.0;1573.0;1673.0;1630.0;2184.0;1672.0;1325.0;2448.0;653.0;653.0;1144.0;1056.0;1773.0;2121.0;2285.0;1774.0;1572.0;448.0;1672.0;1772.0;1244.0;2167.0;448.0;1303.0;1786.0;1639.0;2122.0 2 55.0533:[C][C][C][C];67.0542:[C][C][C]([C])[C];81.0705:[C]([C][C][C])[c][c];83.0852:[C]([C][C][C])[c][c];95.0856:[C]1[C][C]([C])[C][c][c]1;107.0849:[c]([c])[c][c][C][C][C][C];111.0476:[C]([C][C]C(=O)O[C])[c];139.0786:[C]([C][C]([C])C(=O)O[C])[c][c];153.0915:[C]([C][C]([C])C(=O)O[C])[c][c][c];169.0828:[c]1[c][c]c2c3[C][C][C][C]c3nc2[c]1;215.0926:[c]1[c][c]c2c([C][C][C]C(=O)O[C])[c]nc2[c]1;227.0924:[c]1[c][c]c2c([C][C][C]C(=O)O[C])[c]n(c2[c]1)[C];239.1239:[c]1[c][c]c2c([C][C][C]([C])[C]=O)[c]n(c2[c]1)[C][C][C];311.1886:[c]1[c][c]c2c([C][C][C]([C])C(=O)O[C])[c]n(c2[c]1)[C]3[C][C][C][c][c]3;313.205:[c]1[c][c]c2c([C][C][C]([C])C(=O)O[C])[c]n(c2[c]1)[C]([C][C])c([c])[n];314.2094:[c]1[c][c]c2c([C][C][C]([C])C(=O)O[C])[c]n(c2[c]1)[C]([C]([C])[C])[c][n];315.211:[c]1[c][c]c(c2[C][C][C]([C])[C]([c]2)n3[c]c([C][C])c4[c][c][c][c]c43)[c][c]1;317.2013:[c]1[c][c]c2c3[C][C][C]([C])[C](c3nc2[c]1)n4[c]c([C][C][C][C])c([c])[c]4;329.1971:[c]1[c][c]c2c3[C][C][C]([C])[C](c3nc2[c]1)n4[c]c([C][C])c5[c][c][c][c]c54;331.2156:[c]1[c][c]c2c([C][C][C][C])[c]n(c2[c]1)[C]3[C]([C])[C][C]c4[c]c([c][c])nc43;332.2191:[c]1[c][c]c2c([C][C][C][C])[c]n(c2[c]1)[C]3[C]([C])[C][C]c4[c]c([c][c])nc43;341.1313:[c]1[c][c]c2[c]c([C]n3[c]c([C][C][C]C(=O)O[C])c4[c][c][c][c]c43)nc2[c]1;349.2246:[c]1[c][c]c2c3[C][C][C]([C])[C](c3nc2[c]1)n4[c]c([C][C][C]([C])[C]O[C])[c][c]4;357.2303:[c]1[c][c]c2c3[C][C][C]([C])[C](c3nc2[c]1)n4[c]c([C][C][C][C])c5[c][c][c][c]c54;369.2314:[c]1[c][c]c2c3[C][C][C]([C])[C](c3nc2[c]1)n4[c]c([C][C][C]([C])[C])c5[c][c][c][c]c54;370.2313:[c]1[c][c]c(c2[C][C][C]([C])[C]([c]2)n3[c]c([C][C][C]([C])[C]=O)c4[c][c][c][c]c43)[c][c]1;387.2419:[c]1[c][c]c2c([C])c([C]([C][C])n3[c]c([C][C][C]([C])[C]O[C])c4[c][c][c][c]c43)nc2[c]1;388.2426:[c]1[c][c]c(c([C])[c][C]([C][C])n2[c]c([C][C][C]([C])C(=O)O[C])c3[c][c][c][c]c32)[c][c]1 414.2307282 CNP0241427 C27H30N2O2 55.0533:[C4H8-H]+;67.0542:[C5H9-2H]+;81.0705:[C6H9]+;83.0852:[C6H9+H]+H+;95.0856:[C7H9+H]+H+;107.0849:[C8H10]+H+;111.0476:[C6H8O2-H]+;139.0786:[C8H12O2-H]+;153.0915:[C9H12O2]+H+;169.0828:[C12H11N]+;215.0926:[C13H13NO2]+;227.0924:[C14H14NO2-H]+;239.1239:[C16H17NO]+;311.1886:[C20H22NO2+2H]+H+;313.205:[C19H22N2O2+2H]+H+;314.2094:[C19H24N2O2+H]+H+;315.211:[C23H22N+2H]+H+;317.2013:[C22H24N2]+H+;329.1971:[C23H23N2+H]+H+;331.2156:[C23H25N2+H]+H+;332.2191:[C23H25N2+2H]+H+;341.1313:[C22H19N2O2-2H]+;349.2246:[C23H26N2O+2H]+H+;357.2303:[C25H27N2+H]+H+;369.2314:[C26H26N2+2H]+H+;370.2313:[C26H25NO+2H]+H+;387.2419:[C26H28N2O+2H]+H+;388.2426:[C26H27NO2+2H]+H+ UHFFFAOYSA DVYOBJXLEMOJSO 375.83468598167394 55.0533_13.5;67.0542_13.5;81.0705_16.4;83.0852_32.2;95.0856_35.4;107.0849_17.1;111.0476_21.6;139.0786_14.2;153.0915_13.2;169.0828_15.5;215.0926_15.5;227.0924_20.9;239.1239_14.2;311.1886_25.1;313.205_580.1;314.2094_77.3;315.211_22.6;317.2013_22.9;329.1971_16.1;331.2156_999.0;332.2191_151.5;341.1313_12.9;349.2246_58.0;357.2303_18.4;369.2314_135.3;370.2313_27.7;387.2419_151.5;388.2426_58.0 28 59 1369 1369_CNP0241427 0.8067317155712574 0.6771868472384525 InChI=1S/C22H30N4O4/c1-24-9-5-8-17(24)22(29)23-14-18-20(21(28)19(15-27)30-18)26-12-10-25(11-13-26)16-6-3-2-4-7-16/h2-9,18-21,27-28H,10-15H2,1H3,(H,23,29) 753.0;2032.0;896.0;1729.0;1324.0;2032.0;1932.0;2132.0;2145.0;2144.0;810.0;1651.0;1168.0;448.0;1268.0;1573.0;1651.0;2144.0;958.0;1101.0;1158.0;1158.0;1506.0 2 60.0445:[N]([C])[C]=O;67.0542:[c]([c][c][c])[c];111.0476:[c]1[c][c]nc1C([N])=O;139.0786:[c]1[c][c]n([C])c1C([N][C])=O;153.0915:[c]1[c][c]n([C])c1[C][N][C][C][O];215.0926:[C]([C])[N][C]1[C]([C][N][C]=O)O[C]([C][O])[C]1[O];227.0924:[c]1[c][c]nc1C([N][C][C]O[C]([C][O])[C][O])=O;239.1239:[c]1[c][c]n([C])c1C([N][C][C]2[C]([C]([C]O2)[O])[N])=O;295.194:[c]1[c][c]n([C])c1C([N][C][C]2[C]([C]([C]O2)[O])N([C][C])[C][C])=O;296.1995:[c]1[c][c]n([C])c1C([N][C][C]([C]N([C][C])[C][C])O[C][C][O])=O;311.1886:[c]1[c][c]n([C])c1C([N][C][C]2[C]([C]([C]([C][O])O2)[O])N([C])[C][C])=O;313.205:[c]([c])c([c][c])N1[C][C]N([C][C]1)[C][C][C][N]C(c2[c][c][c]n2[C])=O;314.2094:[C]1[C][N][C][C]N1[C]2[C]([C][N]C([c]n([C])[c])=O)O[C]([C][O])[C]2[O];317.2013:[c]([c])[c]N1[C][C]N([C][C]1)[C]([C][C][N]C(c2[c][c][c]n2[C])=O)[C][O];329.1971:[c]([c])c([c])N1[C][C]N([C][C]1)[C]([C][C][N]C(c2[c][c][c]n2[C])=O)[C][O];331.2156:[c]([c])c([c])N1[C][C]N([C][C]1)[C]([C][C][N]C(c2[c][c][c]n2[C])=O)[C][O];333.218:[c]1[c][c][c]c([c]1)N2[C][C]N([C][C]2)[C]([C][C][N]C([c])=O)[C]([C][C][O])[O];349.2246:[c]1[c][c]n([C])c1C([N][C][C][C]([C]([C][C][O])[O])N2[C][C]N([C][C]2)[c][c])=O;357.2303:[c]1[c][c][c]c([c]1)N2[C][C]N([C][C]2)[C]([C]([C][N][C]c3[c][c][c]n3[C])[O])[C][O];369.2314:[c]1[c][c][c]c([c]1)N2[C][C]N([C][C]2)[C]([C][C][N]C(c3[c][c][c]n3[C])=O)[C]([C])[O];370.2313:[c]1[c][c][c]c([c]1)N2[C][C]N([C][C]2)[C]([C][C][N]C(c3[c][c][c]n3[C])=O)[C]([C])[O];387.2419:[c]1[c][c][c]c([c]1)[N][C][C]N([C])[C]([C][C][N]C(c2[c][c][c]n2[C])=O)[C]([C][C][O])[O];388.2426:[c]([c])c([c][c])N1[C][C]N([C][C]1)[C]([C][C][N]C(c2[c][c][c]n2[C])=O)[C]([C][C][O])[O] 414.2267054400001 CNP0066887 C22H30N4O4 60.0445:[C2H3NO+2H]+H+;67.0542:[C5H5+H]+H+;111.0476:[C5H4N2O+2H]+H+;139.0786:[C7H9N2O+H]+H+;153.0915:[C8H10N2O+2H]+H+;215.0926:[C9H15N2O4]+;227.0924:[C10H13N2O4+H]+H+;239.1239:[C11H14N3O3+2H]+H+;295.194:[C15H22N3O3+2H]+H+;296.1995:[C15H23N3O3+2H]+H+;311.1886:[C15H23N3O4+H]+H+;313.205:[C18H23N4O+H]+H+;314.2094:[C14H23N4O4+2H]+H+;317.2013:[C17H23N4O2+H]+H+;329.1971:[C18H24N4O2]+H+;331.2156:[C18H24N4O2+2H]+H+;333.218:[C18H24N3O3+2H]+H+;349.2246:[C18H26N4O3+2H]+H+;357.2303:[C20H26N4O2+2H]+H+;369.2314:[C21H27N4O2+H]+H+;370.2313:[C21H27N4O2+2H]+H+;387.2419:[C21H28N4O3+2H]+H+;388.2426:[C21H29N4O3+2H]+H+ UHFFFAOYSA UJIGVYVTXAHSLS 369.1700468253313 60.0445_24.5;67.0542_13.5;111.0476_21.6;139.0786_14.2;153.0915_13.2;215.0926_15.5;227.0924_20.9;239.1239_14.2;295.194_254.6;296.1995_51.6;311.1886_25.1;313.205_580.1;314.2094_77.3;317.2013_22.9;329.1971_16.1;331.2156_999.0;333.218_13.2;349.2246_58.0;357.2303_18.4;369.2314_135.3;370.2313_27.7;387.2419_151.5;388.2426_58.0 23 59 1369 1369_CNP0066887 0.8239049700629073 0.6763607752184941 InChI=1S/C22H30N4O4/c1-30-17-9-7-16(8-10-17)26-21(28)18(24-22(26)29)13-20(27)23-14-15-5-4-12-25-11-3-2-6-19(15)25/h7-10,15,18-19H,2-6,11-14H2,1H3,(H,23,27)(H,24,29) 753.0;853.0;1158.0;1657.0;1001.0;915.0;1001.0;853.0;1729.0;908.0;665.0;1363.0;710.0;1423.0;1784.0;1684.0;1877.0;1977.0;2077.0;1213.0;1213.0;1013.0;1113.0;653.0;753.0 2 55.0533:[C]([C][C])[C];60.0445:C([C])(=[N])[O];67.0542:[C]([C][C])[C][C];111.0476:[C][C]N=C([C][C][N])[O];139.0786:[C]1[C][C][N][C][C]1[C]N=[C][O];141.0197:[C]([C]C(=[N])[O])([C]=O)N=[C][O];153.0915:[C]1[C][C][N][C][C]1[C]N=C([C])[O];167.0221:[C]1([C]C(=N[C])[O])C([N]C(=N1)[O])=O;178.0206:[c]([c])N1C([C]([C]C(=[N])[O])N=C1[O])=O;199.0577:[c]1[c]c([c][c]c1O[C])N2C([C]([C])N=[C]2)=O;231.0761:[c]1[c]c([c][c][c]1)N2C([C]([C]C(=[N])[O])N=C2[O])=O;239.1239:[C]1[C][C][N][C][C]1[C]N=C([C][C]([C]=O)N=[C][O])[O];295.194:[C]1[C][C][C]2[C]([C][C][C]N2[C]1)[C]N=C([C][C]([C]=O)N=[C][O])[O];296.1995:[C]1[C][C][C]2[C]([C][C][C]N2[C]1)[C]N=C([C][C]C([N][C][O])=O)[O];317.2013:[C]1[C][C][C]2[C]([C][C][C]N2[C]1)[C]N=[C][C][C]3C(N([c][c])C(=N3)[O])=O;329.1971:[C]1[C][C][C]2[C]([C][C][C]N2[C]1)[C]N=[C][C][C]3C(N(c([c])[c])C(=N3)[O])=O;331.2156:[C]1[C][C][C]2[C]([C][C][C]N2[C]1)[C]N=C([C][C]N=C([N]c([c])[c][c])[O])[O];332.2191:[C]1[C][C][C]2[C]([C][C][C]N2[C]1)[C]N=C([C][C]N=C([N]c([c])[c][c])[O])[O];333.218:[C]1[C][C][C]2[C]([C][C][C]N2[C]1)[C]N=C([C][C]N=C([N]c([c])[c][c])[O])[O];341.1313:[C]1[C][C][N][C][C]1[C]N=C([C][C]2C(N(c3[c][c]c([c][c]3)[O])C(=N2)[O])=O)[O];357.2303:[C]1[C][C][C]2[C]([C][C][C]N2[C]1)[C]N=C([C][C]N=C([N]c3[c][c][c][c][c]3)[O])[O];369.2314:[C]1[C][C][C]2[C]([C][C][C]N2[C]1)[C]N=[C][C][C]N=C([N]c3[c][c]c([c][c]3)O[C])[O];370.2313:[C]1[C][C][C]2[C]([C][C][C]N2[C]1)[C]N=[C][C][C]N=C([N]c3[c][c]c([c][c]3)O[C])[O];387.2419:[C]1[C][C][C]2[C]([C][C][C]N2[C]1)[C]N=C([C][C]N=C([N]c3[c][c]c([c][c]3)O[C])[O])[O];388.2426:[C]1[C][C][C]2[C]([C][C][C]N2[C]1)[C]N=C([C][C]N=C([N]c3[c][c]c([c][c]3)O[C])[O])[O] 414.2267054400001 CNP0407137 C22H30N4O4 55.0533:[C4H8-H]+;60.0445:[C2H3NO+2H]+H+;67.0542:[C5H9-2H]+;111.0476:[C5H7N2O]+;139.0786:[C7H11N2O]+;141.0197:[C5H5N2O3]+;153.0915:[C8H13N2O]+;167.0221:[C6H7N3O3-2H]+;178.0206:[C7H6N3O3-2H]+;199.0577:[C11H9N2O2-2H]+;231.0761:[C11H8N3O3]+H+;239.1239:[C11H15N3O3+H]+H+;295.194:[C15H23N3O3+H]+H+;296.1995:[C15H23N3O3+2H]+H+;317.2013:[C17H22N4O2+2H]+H+;329.1971:[C18H23N4O2+H]+H+;331.2156:[C18H26N4O2]+H+;332.2191:[C18H26N4O2+H]+H+;333.218:[C18H26N4O2+2H]+H+;341.1313:[C17H19N4O4-2H]+;357.2303:[C20H26N4O2+2H]+H+;369.2314:[C21H28N4O2]+H+;370.2313:[C21H28N4O2+H]+H+;387.2419:[C21H30N4O3]+H+;388.2426:[C21H30N4O3+H]+H+ UHFFFAOYSA SPBQKENQJALNBD 368.71971166667794 55.0533_13.5;60.0445_24.5;67.0542_13.5;111.0476_21.6;139.0786_14.2;141.0197_13.2;153.0915_13.2;167.0221_58.0;178.0206_14.5;199.0577_17.1;231.0761_13.2;239.1239_14.2;295.194_254.6;296.1995_51.6;317.2013_22.9;329.1971_16.1;331.2156_999.0;332.2191_151.5;333.218_13.2;341.1313_12.9;357.2303_18.4;369.2314_135.3;370.2313_27.7;387.2419_151.5;388.2426_58.0 25 59 1369 1369_CNP0407137 0.8109715325724351 0.656394689392262 InChI=1S/C21H34O8/c1-11(6-8-16(23)21(3,4)27)13-7-5-12(2)14(9-13)28-20-19(26)18(25)17(24)15(10-22)29-20/h5,7,9,11,15-20,22-27H,6,8,10H2,1-4H3 796.0;1572.0;1572.0;1672.0;1572.0;1572.0;1672.0;1932.0;2032.0;1772.0;2020.0;1572.0;1684.0;1156.0;1224.0;1144.0;708.0;808.0;708.0;2020.0;2120.0;2120.0;1920.0;2120.0;1168.0;1268.0;2044.0;2144.0 2 55.0533:[C][C][C][C];67.0542:[C]([C])([C])[c][c];81.0705:[c]([c])[c][C]([C])[C];83.0852:[C][C][C]([C])[c][c];95.0856:[C][C][C]([C])c([c])[c];107.0849:[c]([c][c][C])[c][C]([C])[C];109.1016:[c]([c][c][C])[c][C]([C])[C];111.0476:c([C])([c])c([c])O[C][O];139.0786:[c][c]c([C])c([c])O[C][C][O];153.0915:[C]([C][C][c][c])[C](C([C])([C])[O])[O];169.0828:[c][c]c([C])c([c])O[C]O[C][C][O];199.0577:c([C])([c])[c]O[C]1[C]([C]([C]([C]O1)[O])[O])[O];215.0926:c([C])([c])[c]O[C]1[C]([C]([C]([C]([C])O1)[O])[O])[O];227.0924:[c]1[c]c([C])c([c][c]1)O[C]([C]([C]([C][O])[O])[O])[O];231.0761:c([C])([c])[c]O[C]1[C]([C]([C]([C]([C][O])O1)[O])[O])[O];239.1239:[c]1[c]c([C])c([c]c1[C][C])O[C]([C][O])O[C][C][O];295.194:[c]1[c]c([C])c([c]c1[C]([C])[C][C][C](C([C])([C])[O])[O])O[C][C][O];296.1995:[c]1[c]c([C])c([c]c1[C]([C])[C][C][C](C([C])([C])[O])[O])O[C][C][O];311.1886:[c]1[c]c([C])c([c]c1[C]([C])[C][C][C](C([C])([C])[O])[O])O[C]([C][O])[O];313.205:[C]([C][C]([C])c([c])[c]c([c][C])O[C]O[C][C][O])[C](C([C])([C])[O])[O];314.2094:[C]([C][C]([C])c([c])[c]c([c][C])O[C]O[C][C][O])[C](C([C])([C])[O])[O];317.2013:[C]([C][C]([C])c([c])[c][c]O[C]([C][O])O[C][C][O])[C](C([C])([C])[O])[O];329.1971:[C]([C][C]([C])[c][c]c([c][C])O[C]([C][O])O[C][C][O])[C](C([C])([C])[O])[O];331.2156:[C]([C][C]([C])[c][c]c([c][C])O[C]([C][O])O[C][C][O])[C](C([C])([C])[O])[O];369.2314:[c]1[c]c([C])c([c]c1[C]([C])[C][C][C](C([C])([C])[O])[O])O[C][C]([C]([C]([C])[O])[O])[O];370.2313:[c]1[c]c([C])c([c]c1[C]([C])[C][C][C](C([C])([C])[O])[O])O[C][C]([C]([C]([C])[O])[O])[O];387.2419:[C]([C][C]([C])c([c])[c]c([c][C])O[C][C]([C]([C]([C][C][O])[O])[O])[O])[C](C([C])([C])[O])[O];388.2426:[C]([C][C]([C])c([c])[c]c([c][C])O[C][C]([C]([C]([C][C][O])[O])[O])[O])[C](C([C])([C])[O])[O] 414.2253680479999 CNP0270752 C21H34O8 55.0533:[C4H8-H]+;67.0542:[C5H7]+;81.0705:[C6H8]+H+;83.0852:[C6H9+H]+H+;95.0856:[C7H10]+H+;107.0849:[C8H11]+;109.1016:[C8H11+H]+H+;111.0476:[C6H6O2]+H+;139.0786:[C8H9O2+H]+H+;153.0915:[C9H15O2-2H]+;169.0828:[C9H11O3+H]+H+;199.0577:[C9H11O5]+;215.0926:[C10H13O5+H]+H+;227.0924:[C11H13O5+H]+H+;231.0761:[C10H15O6]+;239.1239:[C13H17O4+H]+H+;295.194:[C17H26O4]+H+;296.1995:[C17H26O4+H]+H+;311.1886:[C17H26O5]+H+;313.205:[C17H27O5+H]+H+;314.2094:[C17H27O5+2H]+H+;317.2013:[C16H26O6+2H]+H+;329.1971:[C17H28O6]+H+;331.2156:[C17H28O6+2H]+H+;369.2314:[C20H31O6+H]+H+;370.2313:[C20H31O6+2H]+H+;387.2419:[C20H33O7+H]+H+;388.2426:[C20H33O7+2H]+H+ UHFFFAOYSA GNRGJBLYUILFKU 357.8351517118488 55.0533_13.5;67.0542_13.5;81.0705_16.4;83.0852_32.2;95.0856_35.4;107.0849_17.1;109.1016_26.7;111.0476_21.6;139.0786_14.2;153.0915_13.2;169.0828_15.5;199.0577_17.1;215.0926_15.5;227.0924_20.9;231.0761_13.2;239.1239_14.2;295.194_254.6;296.1995_51.6;311.1886_25.1;313.205_580.1;314.2094_77.3;317.2013_22.9;329.1971_16.1;331.2156_999.0;369.2314_135.3;370.2313_27.7;387.2419_151.5;388.2426_58.0 28 59 1369 1369_CNP0270752 0.7920153025431157 0.6166589123037799 InChI=1S/C22H30N4O4/c1-11(2)9-14(23)18(27)24-15-10-22(30)13-7-5-6-8-16(13)25-20(29)17(12(3)4)26(19(15)28)21(22)25/h5-8,11-12,14-15,17,21,30H,9-10,23H2,1-4H3,(H,24,27) 753.0;1061.0;753.0;1244.0;1244.0;1013.0;1115.0;1001.0;1201.0;1058.0;1670.0;1306.0;1306.0;1263.0;1306.0;1406.0;1553.0;1977.0;653.0;1977.0;2077.0;1013.0;1113.0;653.0;753.0 2 55.0533:[C]([C])([C])[C];60.0445:[C]([C][N])[O];67.0542:[C]([C])([C])[C][C];111.0476:[C]([C])(C(=N[C][C])[O])[N];139.0786:[C]([C])[C][C](C(=N[C][C])[O])[N];153.0915:[C]([C])([C])[C][C]([C]=N[C][C]=O)[N];199.0577:[c]1[c][c]c2c([c]1)[N][C]3C2([C][C]C([N]3)=O)[O];215.0926:[c]1[c][c]c2c([c]1)N3C([C]([C][C])[N][C]3[C]2[O])=O;227.0924:[c]1[c][c]c2c([c]1)N3C([C]([C][C])[N][C]3C2([C])[O])=O;231.0761:[c]1[c][c]c2c([c]1)N([C]=O)[C]3C2([C][C]C([N]3)=O)[O];239.1239:[C]([C])([C])[C][C](C(=N[C]1[C][C]([C][N]C1=O)[O])[O])[N];295.194:[C]([C])([C])[C][C](C(=N[C]([C])C(N([C]([C]([C])[C])[C]=O)[C])=O)[O])[N];296.1995:[C]([C])([C])[C][C](C(=N[C]([C])C(N([C]([C]([C])[C])[C]=O)[C])=O)[O])[N];297.2027:[C]([C])([C])[C][C](C(=N[C]([C])C([N][C]([C]([C])[C])C([N])=O)=O)[O])[N];311.1886:[C]([C])([C])[C][C](C(=N[C]([C][C][O])C([N][C]([C]([C])[C])[C]=O)=O)[O])[N];313.205:[C]([C])([C])[C][C](C(=N[C]([C][C][O])C([N][C]([C]([C])[C])[C]=O)=O)[O])[N];317.2013:[c]1[c][c]c2c([c]1)[N][C]3C2([C][C]([C][N]3)N=C([C]([C][C]([C])[C])[N])[O])[O];333.218:[c]([c])[c]C1([C][C](C(N([C][C]([C])[C])[C]1)=O)N=C([C]([C][C]([C])[C])[N])[O])[O];341.1313:[c]1[c][c]c2c([c]1)N3C([C]([C]([C])[C])N4C([C]([C]C2([C]34)[O])N=C([C])[O])=O)=O;349.2246:[C]([C])([C])[C][C](C(=N[C][C]C1(c([c])[c]N2C([C]([C]([C])[C])[N][C]12)=O)[O])[O])[N];350.2283:[C]([C])([C])[C][C](C(=N[C][C]C1(c([c])[c]N2C([C]([C]([C])[C])[N][C]12)=O)[O])[O])[N];369.2314:[c]1[c][c]c2c([c]1)N3C([C]([C]([C])[C])[N][C]3C2([C][C]N=[C][C]([C][C]([C])[C])[N])[O])=O;370.2313:[c]1[c][c]c2c([c]1)N3C([C]([C]([C])[C])[N][C]3C2([C][C]N=[C][C]([C][C]([C])[C])[N])[O])=O;387.2419:[c]1[c][c]c2c([c]1)N3C([C]([C]([C])[C])[N][C]3C2([C][C]N=C([C]([C][C]([C])[C])[N])[O])[O])=O;388.2426:[c]1[c][c]c2c([c]1)N3C([C]([C]([C])[C])[N][C]3C2([C][C]N=C([C]([C][C]([C])[C])[N])[O])[O])=O 414.2267054400001 CNP0432256 C22H30N4O4 55.0533:[C4H8-H]+;60.0445:[C2H4NO+H]+H+;67.0542:[C5H8-H]+;111.0476:[C5H9N2O-2H]+;139.0786:[C7H13N2O-2H]+;153.0915:[C8H12N2O]+H+;199.0577:[C11H9N2O2-2H]+;215.0926:[C12H11N2O2]+;227.0924:[C13H13N2O2-2H]+;231.0761:[C12H9N2O3+H]+H+;239.1239:[C11H18N3O3-H]+;295.194:[C15H25N3O3]+;296.1995:[C15H25N3O3]+H+;297.2027:[C14H24N4O3]+H+;311.1886:[C15H25N3O4]+;313.205:[C15H25N3O4+H]+H+;317.2013:[C17H22N4O2+2H]+H+;333.218:[C18H28N3O3-H]+;341.1313:[C18H18N3O4]+H+;349.2246:[C18H27N4O3+H]+H+;350.2283:[C18H27N4O3+2H]+H+;369.2314:[C21H28N4O2]+H+;370.2313:[C21H28N4O2+H]+H+;387.2419:[C21H30N4O3]+H+;388.2426:[C21H30N4O3+H]+H+ UHFFFAOYSA OEDQCARJTUKFNQ 336.1730967735158 55.0533_13.5;60.0445_24.5;67.0542_13.5;111.0476_21.6;139.0786_14.2;153.0915_13.2;199.0577_17.1;215.0926_15.5;227.0924_20.9;231.0761_13.2;239.1239_14.2;295.194_254.6;296.1995_51.6;297.2027_20.0;311.1886_25.1;313.205_580.1;317.2013_22.9;333.218_13.2;341.1313_12.9;349.2246_58.0;350.2283_14.8;369.2314_135.3;370.2313_27.7;387.2419_151.5;388.2426_58.0 25 59 1369 1369_CNP0432256 0.7775663552859636 0.599479055217396 InChI=1S/C22H30N4O4/c1-4-21(27)24-10-7-5-6-9-23-20-14-17-16-13-19(30-3)18(29-2)12-15(16)8-11-26(17)22(28)25-20/h12-14H,4-11H2,1-3H3,(H,24,27)(H,23,25,28) 753.0;1584.0;1784.0;853.0;2120.0;1324.0;1223.0;1406.0;1506.0;2242.0;1001.0;1527.0;1378.0;958.0;1478.0;1018.0;1001.0;1421.0;1013.0;1073.0;1013.0 2 55.0533:[C][C][C][C];60.0445:C([C])(=[N])[O];67.0542:c([C])([c])[c][c];111.0476:[C]([C])[C]N=cn[c][O];139.0786:[C]([C][C][C])[C]N=cn[c][O];153.0915:[C]([C][C][C]N=C([C])[O])[C]N=[c];199.0577:[C]1[C]c2[c][c]c([c]c2-c([c])n1[c][O])O[C];215.0926:[C]1[C]c2[c][c]c([c]c2-c([c])n1c([n])[O])O[C];227.0924:[C]1[C]c2[c][c]c([c]c2-c3[c][c]nc(n13)[O])O[C];231.0761:[C]1[C]c2[c]c(c([c]c2-c([c])n1c([n])[O])O[C])[O];311.1886:[C]([C])[C]=N[C][C][C][C][C]N=c1[c]c2-c([c])c([C][C]n2c(n1)[O])[c];313.205:[C]([C])[C]=N[C][C][C][C][C]N=c1[c]c2-c([c])c([C][C]n2c(n1)[O])[c];317.2013:[C]([C])C(=N[C][C][C][C][C]N=c1[c]c2-c([c])[c][C][C]n2c(n1)[O])[O];329.1971:[C]([C][C][C])[C]N=c[c]c1-c2[c]c(c([c]c2[C][C]n1[c][O])O[C])O[C];331.2156:[C]([C])C(=N[C][C][C][C][C]N=c[c][c]-c1[c]c(c([c][c]1)O[C])O[C])[O];332.2191:[C]([C])C(=N[C][C][C][C][C]N=c[c][c]-c1[c]c(c([c][c]1)O[C])O[C])[O];333.218:[C]([C])C(=N[C][C][C][C][C]N=c([c][c]-[c][c]c(c([c])O[C])O[C])[n])[O];357.2303:[C]([C])C(=N[C][C][C][C][C]N=c[c][c]-c([c]c(c([c])O[C])O[C])[c][C][C])[O];369.2314:[C]([C])[C]=N[C][C][C][C][C]N=c([c]c1-c2[c]c(c([c]c2[C][C]n1)O[C])O[C])[n];370.2313:[C]([C])[C]=N[C][C][C][C][C]N=c([c]c1-c2[c]c(c([c]c2[C][C]n1)O[C])O[C])[n];387.2419:[C]([C])C(=N[C][C][C][C][C]N=c([c]c1-c2[c]c(c([c]c2[C][C]n1)O[C])O[C])[n])[O] 414.22670544 CNP0145294 C22H30N4O4 55.0533:[C4H8-H]+;60.0445:[C2H3NO+2H]+H+;67.0542:[C5H4+2H]+H+;111.0476:[C5H7N2O]+;139.0786:[C7H11N2O]+;153.0915:[C8H13N2O]+;199.0577:[C12H10NO2-H]+;215.0926:[C12H10N2O2]+H+;227.0924:[C13H9N2O2+H]+H+;231.0761:[C12H11N2O3]+;311.1886:[C18H22N4O]+H+;313.205:[C18H22N4O+2H]+H+;317.2013:[C17H23N4O2+H]+H+;329.1971:[C19H24N2O3]+H+;331.2156:[C19H25N2O3+H]+H+;332.2191:[C19H25N2O3+2H]+H+;333.218:[C18H25N3O3+H]+H+;357.2303:[C21H29N2O3]+;369.2314:[C21H27N4O2+H]+H+;370.2313:[C21H27N4O2+2H]+H+;387.2419:[C21H29N4O3+H]+H+ UHFFFAOYSA KVCGFMLKJSRZBU 326.8074561517339 55.0533_13.5;60.0445_24.5;67.0542_13.5;111.0476_21.6;139.0786_14.2;153.0915_13.2;199.0577_17.1;215.0926_15.5;227.0924_20.9;231.0761_13.2;311.1886_25.1;313.205_580.1;317.2013_22.9;329.1971_16.1;331.2156_999.0;332.2191_151.5;333.218_13.2;357.2303_18.4;369.2314_135.3;370.2313_27.7;387.2419_151.5 21 59 1369 1369_CNP0145294 0.7604895971550814 0.5972408256749896 InChI=1S/C22H30N4O4/c1-3-4-5-6-20(28)24-17-9-7-16(8-10-17)22-18(14-27)26(21(29)15-30-22)13-19-23-11-12-25(19)2/h7-12,18,22,27H,3-6,13-15H2,1-2H3,(H,24,28) 796.0;853.0;1729.0;1248.0;1891.0;1113.0;1048.0;1889.0;1989.0;1891.0;753.0;2089.0;1889.0;665.0;1013.0;753.0;1113.0;653.0;653.0;753.0;765.0;2089.0;1101.0;2650.0 2 55.0533:[C]([C])[C][C];60.0445:C([C])([N])=O;67.0542:[c]([c])[c][c][c];81.0705:[C]([C])[C][C][C][C];83.0852:[C]([C])[C][C][C][C];111.0476:c([c])([c])[C]([C][C][O])[O];139.0786:[c]1[c]nc([C][N][C]=O)n1[C];153.0915:[c]1[c]nc([C][N][C][C][O])n1[C];169.0828:[c]1[c]nc([C][N]C([C][O])=O)n1[C];215.0926:[c][c]c([c])[C][C]([C][O])[N][C]c1n[c][c]n1[C];231.0761:[C]([C])[C]C([N]c1[c][c]c([c][c]1)[C]O[C][C]=O)=O;239.1239:c([c])([c])[C]1[C]([C][O])N([C]c([n])n[C])C([C]O1)=O;317.2013:[C]([C])[C][C][C]C([N]c1[c][c]c([c][c]1)[C][C]([C][O])[N][C][c]n[C])=O;329.1971:[C]([C])[C]C([N]c1[c][c]c([c][c]1)[C][C]([C][O])[N][C]c2n[c][c]n2[C])=O;331.2156:[C]([C])[C][C][C]C([N][c][c][c][c][C][C]([C][O])[N][C]c1n[c][c]n1[C])=O;332.2191:[C]([C])[C][C][C]C([N][c][c][c][c][C][C]([C][O])[N][C]c1n[c][c]n1[C])=O;333.218:[C]([C])[C][C][C]C([N]c1[c][c]c([c][c]1)[C]([C]([C][O])[N][C][c]n[C])[O])=O;341.1313:[c]1[c]c([c][c]c1[N]C([C])=O)[C]2[C]([C][O])N([C]c3n[c][c]n3)C([C]O2)=O;349.2246:[C]([C])[C][C][C]C([N][c][c][c][c][C]([C]([C][O])[N][C]c1n[c][c]n1[C])[O])=O;357.2303:[C]([C])[C][C][C]C([N]c1[c][c]c([c][c]1)[C][C]([C][O])[N][C]c2n[c][c]n2[C])=O;369.2314:[C]([C])[C][C][C]C([N]c1[c][c]c([c][c]1)[C]([C]([C])[N][C]c2n[c][c]n2[C])O[C])=O;370.2313:[C]([C])[C][C][C]C([N]c1[c][c]c([c][c]1)[C]([C]([C])[N][C]c2n[c][c]n2[C])O[C])=O;387.2419:[C]([C])[C][C][C]C([N]c1[c][c]c([c][c]1)[C]([C]([C][O])[N][C]c2n[c][c]n2[C])O[C])=O;388.2426:[C]([C])[C][C][C]C([N]c1[c][c]c([c][c]1)[C]([C]([C][O])[N][C]c2n[c][c]n2[C])O[C])=O 414.22670544 CNP0004950 C22H30N4O4 55.0533:[C4H8-H]+;60.0445:[C2H3NO+2H]+H+;67.0542:[C5H4+2H]+H+;81.0705:[C6H11-2H]+;83.0852:[C6H11]+;111.0476:[C6H7O2]+;139.0786:[C6H7N3O+H]+H+;153.0915:[C7H11N3O]+;169.0828:[C7H9N3O2+H]+H+;215.0926:[C12H15N3O-2H]+;231.0761:[C13H14NO3-H]+;239.1239:[C11H14N3O3+2H]+H+;317.2013:[C18H26N3O2]+H+;329.1971:[C18H23N4O2+H]+H+;331.2156:[C18H26N4O2]+H+;332.2191:[C18H26N4O2+H]+H+;333.218:[C18H26N3O3]+H+;341.1313:[C17H18N4O4-H]+;349.2246:[C18H26N4O3+2H]+H+;357.2303:[C20H28N4O2]+H+;369.2314:[C21H28N4O2]+H+;370.2313:[C21H28N4O2+H]+H+;387.2419:[C21H30N4O3]+H+;388.2426:[C21H30N4O3+H]+H+ UHFFFAOYSA TWQGBQOPNGODPP 325.58727990592286 55.0533_13.5;60.0445_24.5;67.0542_13.5;81.0705_16.4;83.0852_32.2;111.0476_21.6;139.0786_14.2;153.0915_13.2;169.0828_15.5;215.0926_15.5;231.0761_13.2;239.1239_14.2;317.2013_22.9;329.1971_16.1;331.2156_999.0;332.2191_151.5;333.218_13.2;341.1313_12.9;349.2246_58.0;357.2303_18.4;369.2314_135.3;370.2313_27.7;387.2419_151.5;388.2426_58.0 24 59 1369 1369_CNP0004950 0.7649662402633924 0.5933694745167837 InChI=1S/C22H30N4O4/c1-22(2,3)11-19(28)24-16-7-5-15(6-8-16)21-17(13-27)26(20(29)14-30-21)12-18-23-9-10-25(18)4/h5-10,17,21,27H,11-14H2,1-4H3,(H,24,28) 796.0;853.0;1729.0;1248.0;1891.0;1048.0;1686.0;1889.0;1989.0;1891.0;753.0;2089.0;1889.0;665.0;1013.0;753.0;1113.0;653.0;653.0;753.0;765.0;2089.0;1531.0;2650.0 2 55.0533:[C]([C])([C])[C];60.0445:C([C])([N])=O;67.0542:[c]([c])[c][c][c];81.0705:[C][C]C([C])([C])[C];83.0852:[C][C]C([C])([C])[C];111.0476:c([c])([c])[C]([C][C][O])[O];139.0786:[c]1[c]nc([C][N][C]=O)n1[C];153.0915:[c]1[c]nc([C][N][C][C][O])n1[C];169.0828:[c]1[c]nc([C][N]C([C][O])=O)n1[C];215.0926:[c][c]c([c])[C][C]([C][O])[N][C]c1n[c][c]n1[C];231.0761:[c]1[c]c([c][c][c]1)[C]2[C]([C][O])N([C][c])C([C]O2)=O;239.1239:c([c])([c])[C]1[C]([C][O])N([C]c([n])n[C])C([C]O1)=O;317.2013:[c]1[c]c([c][c]c1[N]C([C]C([C])([C])[C])=O)[C][C]([C][O])[N][C][c]n[C];329.1971:[c]1[c]c([c][c]c1[N]C([C]C([C])([C])[C])=O)[C]2[C]([C])N([C][c])C([C]O2)=O;331.2156:[c]([c][c][C][C]([C][O])[N][C]c1n[c][c]n1[C])[c][N]C([C]C([C])([C])[C])=O;332.2191:[c]([c][c][C][C]([C][O])[N][C]c1n[c][c]n1[C])[c][N]C([C]C([C])([C])[C])=O;333.218:[c]1[c]c([c][c]c1[N]C([C]C([C])([C])[C])=O)[C]([C]([C][O])[N][C][c]n[C])[O];341.1313:[c]1[c]c([c][c]c1[N]C([C])=O)[C]2[C]([C][O])N([C]c3n[c][c]n3)C([C]O2)=O;349.2246:[c]([c][c][C]([C]([C][O])[N][C]c1n[c][c]n1[C])[O])[c][N]C([C]C([C])([C])[C])=O;357.2303:[c]1[c]c([c][c]c1[N]C([C]C([C])([C])[C])=O)[C][C]([C][O])[N][C]c2n[c][c]n2[C];369.2314:[c]1[c]c([c][c]c1[N]C([C]C([C])([C])[C])=O)[C]([C]([C])[N][C]c2n[c][c]n2[C])O[C];370.2313:[c]1[c]c([c][c]c1[N]C([C]C([C])([C])[C])=O)[C]([C]([C])[N][C]c2n[c][c]n2[C])O[C];387.2419:[c]1[c]c([c][c]c1[N]C([C]C([C])([C])[C])=O)[C]([C]([C][O])[N][C]c2n[c][c]n2[C])O[C];388.2426:[c]1[c]c([c][c]c1[N]C([C]C([C])([C])[C])=O)[C]([C]([C][O])[N][C]c2n[c][c]n2[C])O[C] 414.22670544 CNP0018340 C22H30N4O4 55.0533:[C4H8-H]+;60.0445:[C2H3NO+2H]+H+;67.0542:[C5H4+2H]+H+;81.0705:[C6H11-2H]+;83.0852:[C6H11]+;111.0476:[C6H7O2]+;139.0786:[C6H7N3O+H]+H+;153.0915:[C7H11N3O]+;169.0828:[C7H9N3O2+H]+H+;215.0926:[C12H15N3O-2H]+;231.0761:[C13H13NO3]+;239.1239:[C11H14N3O3+2H]+H+;317.2013:[C18H26N3O2]+H+;329.1971:[C19H23N2O3+H]+H+;331.2156:[C18H26N4O2]+H+;332.2191:[C18H26N4O2+H]+H+;333.218:[C18H26N3O3]+H+;341.1313:[C17H18N4O4-H]+;349.2246:[C18H26N4O3+2H]+H+;357.2303:[C20H28N4O2]+H+;369.2314:[C21H28N4O2]+H+;370.2313:[C21H28N4O2+H]+H+;387.2419:[C21H30N4O3]+H+;388.2426:[C21H30N4O3+H]+H+ UHFFFAOYSA CZPXWWKZISUSTH 323.476803463298 55.0533_13.5;60.0445_24.5;67.0542_13.5;81.0705_16.4;83.0852_32.2;111.0476_21.6;139.0786_14.2;153.0915_13.2;169.0828_15.5;215.0926_15.5;231.0761_13.2;239.1239_14.2;317.2013_22.9;329.1971_16.1;331.2156_999.0;332.2191_151.5;333.218_13.2;341.1313_12.9;349.2246_58.0;357.2303_18.4;369.2314_135.3;370.2313_27.7;387.2419_151.5;388.2426_58.0 24 59 1369 1369_CNP0018340 0.7606185172470036 0.5912580748234241 InChI=1S/C22H30N4O4/c1-4-16-15-26(11-9-17(16)14-20(27)25(3)12-10-23)22(29)24-19-8-6-7-18(13-19)21(28)30-5-2/h6-8,13,16-17H,4-5,9,11-12,14-15H2,1-3H3,(H,24,29) 753.0;1584.0;1684.0;853.0;1784.0;1201.0;2067.0;796.0;1201.0;853.0;1001.0;1148.0;1158.0;1248.0;1158.0;1158.0;348.0;696.0;653.0;1596.0;2167.0;1729.0;1113.0;1201.0 2 55.0533:[C]([C])[C][C];60.0445:[N]([C])[C]=O;67.0542:[C]([C])[C]([C])[C];81.0705:[C]([C])[C]([C])[C][C];83.0852:[C]([C])[C]([C])[C][C];95.0856:[C]([C])[C]([C])[C][C][C];109.1016:[C]([C])[C]([C])[C]([C][C])[C];111.0476:[C](C#N)N([C])C([C])=O;139.0786:[C](C#N)N([C])C([C][C][C])=O;153.0915:[C][C][C][C]C(N([C])[C]C#N)=O;169.0828:[C]([C])OC(c([c])[c][c]N=[C][O])=O;215.0926:[C]([C])OC(c1[c][c][c]c([c]1)N=[C][N][C][C])=O;231.0761:[C]([C])OC(c1[c][c][c]c([c]1)N=C([N][C][C])[O])=O;311.1886:[C]([C])[C]1[C]N([C][C][C]1[C]C(N([C])[C]C#N)=O)[C]=Nc([c][c][c])[c];313.205:[C]([C])[C]1[C]N([C][C][C]1[C]C(N([C])[C]C#N)=O)[C]=Nc([c][c][c])[c];314.2094:[C]([C])[C]1[C]N([C][C][C]1[C]C(N([C])[C]C#N)=O)[C]=Nc([c][c][c])[c];315.211:[C]([C])[C]1[C]N([C][C][C]1[C][C]N([C])[C]C#N)C(=Nc([c][c][c])[c])[O];317.2013:[C]([C])[C]1[C]N([C][C][C]1[C]C(N([C])[C])=O)C(=Nc2[c][c][c][c][c]2)[O];329.1971:[C]([C])[C]1[C]N([C][C][C]1[C]C([N][C]C#N)=O)C(=Nc2[c][c][c][c][c]2)[O];331.2156:[C]([C])[C]1[C]N([C][C][C]1[C][C])C(=Nc2[c][c][c]c([c]2)C(=O)O[C][C])[O];332.2191:[C]([C])[C]1[C]N([C][C][C]1[C][C])C(=Nc2[c][c][c]c([c]2)C(=O)O[C][C])[O];341.1313:[C]([C])OC(c1[c][c][c]c([c]1)N=C([N][C][C][C][C]C([N][C]C#N)=O)[O])=O;387.2419:[C]([C])[C]([C][N]C(=Nc1[c][c][c]c([c]1)C(=O)O[C][C])[O])[C]([C])[C][C]N([C])[C]C#N;388.2426:[C]([C])[C]1[C]N([C][C][C]1[C][C]N([C])[C]C#N)C(=Nc([c])[c]c([c])C(=O)O[C][C])[O] 414.22670543999993 CNP0031968 C22H30N4O4 55.0533:[C4H8-H]+;60.0445:[C2H3NO+2H]+H+;67.0542:[C5H9-2H]+;81.0705:[C6H11-2H]+;83.0852:[C6H11]+;95.0856:[C7H13-2H]+;109.1016:[C8H15-2H]+;111.0476:[C5H7N2O]+;139.0786:[C7H10N2O]+H+;153.0915:[C8H12N2O]+H+;169.0828:[C8H8NO3+2H]+H+;215.0926:[C12H12N2O2-H]+;231.0761:[C12H13N2O3-2H]+;311.1886:[C18H23N4O]+;313.205:[C18H23N4O+H]+H+;314.2094:[C18H23N4O+2H]+H+;315.211:[C18H25N4O+H]+H+;317.2013:[C18H25N3O2+H]+H+;329.1971:[C18H22N4O2+2H]+H+;331.2156:[C19H25N2O3+H]+H+;332.2191:[C19H25N2O3+2H]+H+;341.1313:[C17H19N4O4-2H]+;387.2419:[C21H28N4O3+2H]+H+;388.2426:[C21H29N4O3+2H]+H+ UHFFFAOYSA AIJJJJGLAUVJDW 322.3257688162974 55.0533_13.5;60.0445_24.5;67.0542_13.5;81.0705_16.4;83.0852_32.2;95.0856_35.4;109.1016_26.7;111.0476_21.6;139.0786_14.2;153.0915_13.2;169.0828_15.5;215.0926_15.5;231.0761_13.2;311.1886_25.1;313.205_580.1;314.2094_77.3;315.211_22.6;317.2013_22.9;329.1971_16.1;331.2156_999.0;332.2191_151.5;341.1313_12.9;387.2419_151.5;388.2426_58.0 24 59 1369 1369_CNP0031968 0.7633279223474317 0.5912315577375494 InChI=1S/C22H30N4O4/c1-4-15(5-2)22(29)24-17-8-6-16(7-9-17)21-18(13-27)26(20(28)14-30-21)12-19-23-10-11-25(19)3/h6-11,15,18,21,27H,4-5,12-14H2,1-3H3,(H,24,29) 796.0;1058.0;1729.0;1248.0;1891.0;1113.0;1048.0;1889.0;1989.0;1891.0;1773.0;2089.0;1889.0;665.0;1013.0;753.0;1113.0;653.0;653.0;753.0;765.0;2089.0;1101.0;2650.0 2 55.0533:[C]([C])[C][C];60.0445:[C]([C][O])[N];67.0542:[c]([c])[c][c][c];81.0705:[C]([C])[C]([C][C])[C];83.0852:[C]([C])[C]([C][C])[C];111.0476:c([c])([c])[C]([C][C][O])[O];139.0786:[c]1[c]nc([C][N][C]=O)n1[C];153.0915:[c]1[c]nc([C][N][C][C][O])n1[C];169.0828:[c]1[c]nc([C][N]C([C][O])=O)n1[C];215.0926:[c][c]c([c])[C][C]([C][O])[N][C]c1n[c][c]n1[C];231.0761:[C]([C])[C]C([N]c1[c][c]c([c][c]1)[C]O[C][C]=O)=O;239.1239:c([c])([c])[C]1[C]([C][O])N([C]c([n])n[C])C([C]O1)=O;317.2013:[C]([C])[C]([C][C])C([N]c1[c][c]c([c][c]1)[C][C]([C][O])[N][C][c]n[C])=O;329.1971:[C]([C])[C]C([N]c1[c][c]c([c][c]1)[C][C]([C][O])[N][C]c2n[c][c]n2[C])=O;331.2156:[C]([C])[C]([C][C])C([N][c][c][c][c][C][C]([C][O])[N][C]c1n[c][c]n1[C])=O;332.2191:[C]([C])[C]([C][C])C([N][c][c][c][c][C][C]([C][O])[N][C]c1n[c][c]n1[C])=O;333.218:[C]([C])[C]([C][C])C([N]c1[c][c]c([c][c]1)[C]([C]([C][O])[N][C][c]n[C])[O])=O;341.1313:[C]([C])[C]C([N]c1[c][c]c([c][c]1)[C]2[C]([C][O])N([C][c]n[c])C([C]O2)=O)=O;349.2246:[C]([C])[C]([C][C])C([N][c][c][c][c][C]([C]([C][O])[N][C]c1n[c][c]n1[C])[O])=O;357.2303:[C]([C])[C]([C][C])C([N]c1[c][c]c([c][c]1)[C][C]([C][O])[N][C]c2n[c][c]n2[C])=O;369.2314:[C]([C])[C]([C][C])C([N]c1[c][c]c([c][c]1)[C]([C]([C])[N][C]c2n[c][c]n2[C])O[C])=O;370.2313:[C]([C])[C]([C][C])C([N]c1[c][c]c([c][c]1)[C]([C]([C])[N][C]c2n[c][c]n2[C])O[C])=O;387.2419:[C]([C])[C]([C][C])C([N]c1[c][c]c([c][c]1)[C]([C]([C][O])[N][C]c2n[c][c]n2[C])O[C])=O;388.2426:[C]([C])[C]([C][C])C([N]c1[c][c]c([c][c]1)[C]([C]([C][O])[N][C]c2n[c][c]n2[C])O[C])=O 414.22670544 CNP0070169 C22H30N4O4 55.0533:[C4H8-H]+;60.0445:[C2H4NO+H]+H+;67.0542:[C5H4+2H]+H+;81.0705:[C6H11-2H]+;83.0852:[C6H11]+;111.0476:[C6H7O2]+;139.0786:[C6H7N3O+H]+H+;153.0915:[C7H11N3O]+;169.0828:[C7H9N3O2+H]+H+;215.0926:[C12H15N3O-2H]+;231.0761:[C13H14NO3-H]+;239.1239:[C11H14N3O3+2H]+H+;317.2013:[C18H26N3O2]+H+;329.1971:[C18H23N4O2+H]+H+;331.2156:[C18H26N4O2]+H+;332.2191:[C18H26N4O2+H]+H+;333.218:[C18H26N3O3]+H+;341.1313:[C18H21N3O4-2H]+;349.2246:[C18H26N4O3+2H]+H+;357.2303:[C20H28N4O2]+H+;369.2314:[C21H28N4O2]+H+;370.2313:[C21H28N4O2+H]+H+;387.2419:[C21H30N4O3]+H+;388.2426:[C21H30N4O3+H]+H+ UHFFFAOYSA SBVIXKQYZIYFJS 322.3113129628296 55.0533_13.5;60.0445_24.5;67.0542_13.5;81.0705_16.4;83.0852_32.2;111.0476_21.6;139.0786_14.2;153.0915_13.2;169.0828_15.5;215.0926_15.5;231.0761_13.2;239.1239_14.2;317.2013_22.9;329.1971_16.1;331.2156_999.0;332.2191_151.5;333.218_13.2;341.1313_12.9;349.2246_58.0;357.2303_18.4;369.2314_135.3;370.2313_27.7;387.2419_151.5;388.2426_58.0 24 59 1369 1369_CNP0070169 0.7600649819925859 0.583571643818994 InChI=1S/C21H34O8/c1-11(22)18(26)6-7-21(29)17(18,3)14(24)8-13-16(2)5-4-12(23)9-20(16,28)15(25)10-19(13,21)27/h12-15,23-29H,4-10H2,1-3H3 1056.0;1056.0;1256.0;1492.0;1492.0;1592.0;1492.0;1492.0;696.0;1392.0;1592.0;1244.0;1392.0;1439.0;1539.0;1156.0;1492.0;1156.0;1056.0;1392.0;1044.0;1056.0 2 55.0533:[C][C][C][C];67.0542:[C]([C])[C]([C])[C];81.0705:[C]([C])[C]([C])[C][C];83.0852:[C]([C])[C]([C])[C][C];111.0476:[C]1[C][C]([C][C]([C]1)[O])[O];139.0786:[C]1[C][C][C]C([C][O])([C]1[C])[O];153.0915:[C]1[C][C][C]C([C]([C])[O])([C]1[C])[O];169.0828:[C]1[C]C(C([C])=O)(C([C])([C])[C]1[O])[O];215.0926:[C]1[C]C(C([C])=O)(C([C])([C][O])C1([C][O])[O])[O];227.0924:[C]1[C]C([C]=O)(C2([C])[C]([C][C][C](C12[O])[O])[O])[O];239.1239:[C]1[C]C(C([C])=O)(C2([C])[C][C][C]C([C])(C12[O])[O])[O];311.1886:[C]1[C][C][C]C2([C]([C]C3([C]([C][C]([C]([C])C3([C])[O])[O])C12[C])[O])[O])[O];313.205:[C]1[C][C][C]C2([C]([C]C3([C]([C][C]([C]([C])C3([C])[O])[O])C12[C])[O])[O])[O];314.2094:[C]([C])C1([C])[C]2[C][C]([C]([C])C([C][C])(C2([C][C](C1([C])[O])[O])[O])[O])[O];315.211:[C]([C])C1([C])[C]2[C][C]([C]([C])C([C][C])(C2([C][C](C1([C])[O])[O])[O])[O])[O];317.2013:[C]([C])[C](C1([C][C](C([C][C]([C])[O])(C([C])([C])[C]1[C][C][O])[O])[O])[O])[O];329.1971:[C]1[C][C]([C]C2([C]([C]C3([C]([C][C]([C]([C])C3([C])[O])[O])C12[C])[O])[O])[O])[O];331.2156:[C]([C])C1([C]([C])[C]([C][C]2C([C])([C])C([C][C][O])([C]([C]C21[O])[O])[O])[O])[O];357.2303:[C]1[C][C]([C]C([C]([C])[O])(C1([C])[C][C][C]([C]([C])C([C][C])(C([C])=O)[O])[O])[O])[O];369.2314:[C]([C])C1([C])[C]2[C][C](C3([C])C([C][C]C3(C2([C][C](C1([C])[O])[O])[O])[O])([C][C])[O])[O];370.2313:[C]([C])C1([C])[C]2[C][C](C3([C])C([C][C]C3(C2([C][C](C1([C])[O])[O])[O])[O])([C][C])[O])[O];387.2419:[C]1[C]C(C([C])=O)(C([C])([C]([C][C]C([C])([C])C([C][C]([C])[O])([C]([C])[O])[O])[O])[C]1[O])[O] 414.225368048 CNP0313159 C21H34O8 55.0533:[C4H6]+H+;67.0542:[C5H8-H]+;81.0705:[C6H10-H]+;83.0852:[C6H10]+H+;111.0476:[C6H9O2-2H]+;139.0786:[C8H12O2-H]+;153.0915:[C9H14O2-H]+;169.0828:[C9H12O3]+H+;215.0926:[C10H15O5]+;227.0924:[C11H15O5]+;239.1239:[C13H18O4]+H+;311.1886:[C17H26O5]+H+;313.205:[C17H26O5+2H]+H+;314.2094:[C17H28O5+H]+H+;315.211:[C17H28O5+2H]+H+;317.2013:[C16H27O6+H]+H+;329.1971:[C17H28O6]+H+;331.2156:[C17H28O6+2H]+H+;357.2303:[C19H32O6]+H+;369.2314:[C20H32O6]+H+;370.2313:[C20H32O6+H]+H+;387.2419:[C20H33O7+H]+H+ UHFFFAOYSA CXHZQLWHXWSWCF 318.13549237280654 55.0533_13.5;67.0542_13.5;81.0705_16.4;83.0852_32.2;111.0476_21.6;139.0786_14.2;153.0915_13.2;169.0828_15.5;215.0926_15.5;227.0924_20.9;239.1239_14.2;311.1886_25.1;313.205_580.1;314.2094_77.3;315.211_22.6;317.2013_22.9;329.1971_16.1;331.2156_999.0;357.2303_18.4;369.2314_135.3;370.2313_27.7;387.2419_151.5 22 59 1369 1369_CNP0313159 0.7484772729519243 0.5757606215906306 InChI=1S/C21H34O8/c1-19(2,27)10-7-12(21(4)9-5-6-20(21,3)17(26)13(9)10)29-18-16(25)15(24)14(23)11(8-22)28-18/h9-16,18,22-25,27H,5-8H2,1-4H3 708.0;1056.0;1592.0;1156.0;1492.0;1592.0;1144.0;1392.0;1392.0;1144.0;1056.0;1156.0;1492.0;696.0;1492.0;796.0;1492.0;1392.0;708.0;808.0;1651.0 2 55.0533:[C]([C])([C])[C];67.0542:[C]([C])[C]([C])[C];81.0705:[C]([C])[C]([C])[C][C];83.0852:[C]([C])[C]([C])[C][C];95.0856:[C]([C])[C]([C])[C]([C])[C];139.0786:[C]([C])[C]([C]C([C])([C])[O])[C]=O;153.0915:[C]([C]C([C])([C])[O])C([C]([C])[C])=O;231.0761:[C]1([C][O])[C]([C]([C]([C](O1)O[C][C]([C])[C])[O])[O])[O];239.1239:[C]1[C][C]2[C]C(C1([C])C2([C])[C]O[C]O[C][C][O])=O;295.194:[C]1[C][C]2[C]3[C]([C][C](C2([C])C1([C])C3=O)O[C][C][O])C([C])([C])[O];296.1995:[C]1[C][C]2[C]3[C]([C][C](C2([C])C1([C])C3=O)O[C][C][O])C([C])([C])[O];297.2027:[C]1[C][C]2[C]3[C]([C][C](C2([C])C1([C])[C]3)O[C]([C][O])[O])C([C])([C])[O];311.1886:[C]1[C][C]2[C]3[C]([C][C](C2([C])C1([C])C3=O)O[C]([C][O])[O])C([C])([C])[O];313.205:[C]1([C][C](C2([C])[C][C]1C(C2([C])[C])=O)O[C]O[C][C][O])C([C])([C])[O];317.2013:[C]1[C][C]([C])C([C])([C]([C])O[C]2[C]([C]([C]([C]([C][O])O2)[O])[O])[O])[C]1[C];329.1971:[C]1[C][C]2[C][C][C][C](C2([C])[C]1[C])O[C]3[C]([C]([C]([C]([C][O])O3)[O])[O])[O];357.2303:[C]1[C][C]2[C][C]([C][C](C2([C])[C]1[C])O[C]3[C]([C]([C]([C]O3)[O])[O])[O])C([C])([C])[O];369.2314:[C]1[C][C]2[C][C]([C][C](C2([C])[C]1[C])O[C]3[C]([C]([C]([C]([C])O3)[O])[O])[O])C([C])([C])[O];370.2313:[C]1[C][C]2[C][C]([C][C](C2([C])[C]1[C])O[C]3[C]([C]([C]([C]([C])O3)[O])[O])[O])C([C])([C])[O];387.2419:[C]1[C][C]2[C][C]([C][C](C2([C])[C]1[C])O[C]3[C]([C]([C]([C]([C][O])O3)[O])[O])[O])C([C])([C])[O];388.2426:[C]1[C][C]2[C][C]([C][C](C2([C])[C]1[C])O[C]3[C]([C]([C]([C]([C][O])O3)[O])[O])[O])C([C])([C])[O] 414.225368048 CNP0139220 C21H34O8 55.0533:[C4H6]+H+;67.0542:[C5H8-H]+;81.0705:[C6H10-H]+;83.0852:[C6H10]+H+;95.0856:[C7H11]+;139.0786:[C8H12O2-H]+;153.0915:[C9H14O2-H]+;231.0761:[C10H16O6-H]+;239.1239:[C13H18O4]+H+;295.194:[C17H26O4]+H+;296.1995:[C17H26O4+H]+H+;297.2027:[C17H26O4+2H]+H+;311.1886:[C17H26O5]+H+;313.205:[C17H26O5+2H]+H+;317.2013:[C16H26O6+2H]+H+;329.1971:[C17H27O6+H]+H+;357.2303:[C19H31O6+H]+H+;369.2314:[C20H32O6]+H+;370.2313:[C20H32O6+H]+H+;387.2419:[C20H34O7]+H+;388.2426:[C20H34O7+H]+H+ UHFFFAOYSA HOFNOWPHWMXFGN 313.87729472239755 55.0533_13.5;67.0542_13.5;81.0705_16.4;83.0852_32.2;95.0856_35.4;139.0786_14.2;153.0915_13.2;231.0761_13.2;239.1239_14.2;295.194_254.6;296.1995_51.6;297.2027_20.0;311.1886_25.1;313.205_580.1;317.2013_22.9;329.1971_16.1;357.2303_18.4;369.2314_135.3;370.2313_27.7;387.2419_151.5;388.2426_58.0 21 59 1369 1369_CNP0139220 0.7585314121427595 0.5570025137400639 InChI=1S/C24H31NO5/c1-6-29-22-16-8-9-25(3,4)18-11-14-12-19(27)15(13-26)10-17(14)21(20(16)18)23(30-7-2)24(22)28-5/h10,12,18,26H,6-9,11,13H2,1-5H3/p+1 1584.0;1784.0;1224.0;1224.0;1324.0;2648.0;753.0;1684.0;1772.0;1684.0;1920.0;1784.0;1324.0;1877.0;1920.0;1584.0 2 111.0476:[C]([C])O[c]c([c])O[C];139.0786:[C]([C])Oc(c([C])[c])[c]O[C];153.0915:[C]([C])Oc(c([C][C])[c])[c]O[C];169.0828:[C]([C])Oc([c])c([c]O[C][C])O[C];239.1239:[C]1[C][c]c2[C]([C]c3[c]c(c([c]c3-[c]2)[C])[O])[N+]1([C])[C];311.1886:[C]([C])Oc1c2[C][C][N+]([C])([C])[C]3[C]c([c])c([c])-c(c23)c([c]1)O[C][C];313.205:[C]([C])Oc1c2[C][C][N+]([C])([C])[C]3[C]c([c])c([c])-c(c23)c([c]1)O[C][C];317.2013:[C]([C])Oc1c2[C][C][N+]([C])([C])[C]3[C][c][c]-c(c23)c(c1O[C])O[C][C];329.1971:[C]([C])Oc1c2[C][C][N+]([C])([C])[C]3[C][c]c([c])-c(c23)c(c1O[C])O[C][C];331.2156:[C]([C])Oc1c2[C][C][N+]([C])([C])[C]3[C][c]c([c])-c(c23)c(c1O[C])O[C][C];332.2191:[C]([C])O[c]c1[C][C][N+]([C])([C])[C]2[C][c]c([c][c][C][O])-c(c12)[c]O[C][C];341.1313:[C]([C])Oc1[c]c2[C][C]c3[c]c(c([c]c3-c2c(c1O[C])O[C][C])[C][O])[O];357.2303:[C]([C])Oc1c2[C][C][N+]([C])([C])[C]3[C]c([c])c([c][c])-c(c23)c(c1O[C])O[C][C];369.2314:[C]([C])Oc1c2[C][C][N+]([C])([C])[C]3[C]c([c])c([c][c][C])-c(c23)c(c1O[C])O[C][C];370.2313:[C]([C])Oc1c2[C][C][N+]([C])([C])[C]3[C]c([c])c([c][c][C])-c(c23)c(c1O[C])O[C][C];387.2419:[C]([C])Oc1c2[C][C][N+]([C])([C])[C]3[C]c([c])c([c][c][C][O])-c(c23)c(c1O[C])O[C][C] 414.2274995440901 CNP0087804 C24H32NO5+ 111.0476:[C6H8O2-H]+;139.0786:[C8H10O2]+H+;153.0915:[C9H12O2]+H+;169.0828:[C9H13O3]+;239.1239:[C16H17NO]+;311.1886:[C20H24NO2]+H+;313.205:[C20H24NO2+2H]+H+;317.2013:[C19H26NO3]+H+;329.1971:[C20H27NO3]+;331.2156:[C20H27NO3+H]+H+;332.2191:[C20H27NO3+2H]+H+;341.1313:[C20H22O5-H]+;357.2303:[C22H28NO3+2H]+H+;369.2314:[C23H29NO3+H]+H+;370.2313:[C23H29NO3+2H]+H+;387.2419:[C23H31NO4+H]+H+ UHFFFAOYSA SLCHKMYHZYNJRS 303.6512668812073 111.0476_21.6;139.0786_14.2;153.0915_13.2;169.0828_15.5;239.1239_14.2;311.1886_25.1;313.205_580.1;317.2013_22.9;329.1971_16.1;331.2156_999.0;332.2191_151.5;341.1313_12.9;357.2303_18.4;369.2314_135.3;370.2313_27.7;387.2419_151.5 16 59 1369 1369_CNP0087804 0.7301272487317418 0.5522637449414767 InChI=1S/C21H34O8/c1-9-4-5-12-19(2,3)16-10(23)6-20(8-27-20)18(21(9,12)16)29-17-15(26)14(25)13(24)11(7-22)28-17/h9-18,22-26H,4-8H2,1-3H3 796.0;708.0;1392.0;1492.0;1492.0;1592.0;1492.0;1392.0;696.0;1392.0;1492.0;1492.0;1244.0;1392.0;1256.0;1168.0;1268.0;1616.0;1492.0;1056.0;708.0;808.0;1604.0 2 55.0533:[C][C][C][C];67.0542:C([C])([C])([C])[C];81.0705:[C]([C])([C])[C][C][C];83.0852:[C]([C])C([C])([C])[C];95.0856:[C]([C])[C]C([C])([C])[C];107.0849:[C]([C])[C]1[C]C([C])([C])[C]1;109.1016:[C]([C])[C]1[C]C([C])([C])[C]1;153.0915:[C]([C][C]1[C]O1)([C]C([C])([C])[C])[O];231.0761:[C]1([C])[C]([C]([C]([C](O1)O[C]C2([C])[C]O2)[O])[O])[O];295.194:[C]1[C][C]([C])C23[C]1C([C])([C])[C]3[C]([C]C4([C]O4)[C]2O[C][C][O])[O];296.1995:[C]1[C][C]([C])C23[C]1C([C])([C])[C]3[C]([C]C4([C]O4)[C]2O[C][C][O])[O];297.2027:[C]1[C][C]([C])C23[C]1C([C])([C])[C]3[C]([C][C][C]2O[C]O[C][C][O])[O];311.1886:[C]1[C][C]([C])C23[C]1C([C])([C])[C]3[C]([C]C4([C]O4)[C]2O[C]([C][O])[O])[O];313.205:[C]1[C][C]([C])C2([C]1C([C])([C])[C]2[C]([C])[O])[C]O[C]([C][O])O[C][C][O];314.2094:[C]1[C][C]([C])C2([C]1C([C])([C])[C]2[C]([C])[O])[C]O[C]([C][O])O[C][C][O];315.211:[C]1[C][C]([C])C2([C]1C([C])([C])[C]2[C]([C])[O])[C]O[C]([C][O])O[C][C][O];317.2013:[C]([C])([C])[C]([C]([C])[C]([C])[C])[C]O[C]1[C]([C]([C]([C]([C][O])O1)[O])[O])[O];329.1971:[C]1[C][C]([C])C2([C]1C([C])([C])[C]2)[C]O[C]3[C]([C]([C]([C]([C][O])O3)[O])[O])[O];341.1313:[C]1([C]C2([C]O2)[C]([C]3[C][C]([C])[C]13)O[C]4[C]([C]([C]([C]([C][O])O4)[O])[O])[O])[O];357.2303:[C]1[C][C]([C])C2([C]1C([C])([C])[C]2[C]([C])[O])[C]O[C]3[C]([C]([C]([C]([C])O3)[O])[O])[O];369.2314:[C]1[C][C]([C])C23[C]1C([C])([C])[C]3[C]([C][C]([C])[C]2O[C]4[C]([C]([C]([C]O4)[O])[O])[O])[O];370.2313:[C]1[C][C]([C])C23[C]1C([C])([C])[C]3[C]([C][C]([C])[C]2O[C]4[C]([C]([C]([C]O4)[O])[O])[O])[O];387.2419:[C]([C])C12[C]([C])C([C])([C])[C]2[C]([C][C]([C])[C]1O[C]3[C]([C]([C]([C]([C][O])O3)[O])[O])[O])[O] 414.225368048 CNP0086642 C21H34O8 55.0533:[C4H8-H]+;67.0542:[C5H8-H]+;81.0705:[C6H9]+;83.0852:[C6H10]+H+;95.0856:[C7H12-H]+;107.0849:[C8H12-H]+;109.1016:[C8H12]+H+;153.0915:[C9H14O2-H]+;231.0761:[C10H14O6]+H+;295.194:[C17H26O4]+H+;296.1995:[C17H26O4+H]+H+;297.2027:[C17H26O4+2H]+H+;311.1886:[C17H26O5]+H+;313.205:[C17H28O5]+H+;314.2094:[C17H28O5+H]+H+;315.211:[C17H28O5+2H]+H+;317.2013:[C16H27O6+H]+H+;329.1971:[C17H28O6]+H+;341.1313:[C16H23O8-2H]+;357.2303:[C19H30O6+2H]+H+;369.2314:[C20H31O6+H]+H+;370.2313:[C20H31O6+2H]+H+;387.2419:[C20H32O7+2H]+H+ UHFFFAOYSA XRFJKTRXLRBRNF 301.0679156150052 55.0533_13.5;67.0542_13.5;81.0705_16.4;83.0852_32.2;95.0856_35.4;107.0849_17.1;109.1016_26.7;153.0915_13.2;231.0761_13.2;295.194_254.6;296.1995_51.6;297.2027_20.0;311.1886_25.1;313.205_580.1;314.2094_77.3;315.211_22.6;317.2013_22.9;329.1971_16.1;341.1313_12.9;357.2303_18.4;369.2314_135.3;370.2313_27.7;387.2419_151.5 23 59 1369 1369_CNP0086642 0.7371099185355563 0.5502586701162712 InChI=1S/C22H30N4O4/c1-3-4-9-25-20(29)19-10-18(28)12-26(19)22(21(25)30)13-24(14-22)11-16-5-7-17(8-6-16)23-15(2)27/h5-8,18-19,28H,3-4,9-14H2,1-2H3,(H,23,27) 1729.0;405.0;1629.0;1627.0;1729.0;958.0;1158.0;1324.0;753.0;1349.0;1013.0;1001.0;1113.0;653.0;915.0;753.0;1363.0;958.0;753.0 2 55.0533:c([c])([c])[C];60.0445:C([C])(=[N])[O];67.0542:[c][c]c([c])[C];81.0705:[c][c]c([c][c])[C];139.0786:[C]1([C][C]N([C]1)[C]2[C][N][C]2)[O];153.0915:[C]([C])[C][C][N]C([C]1[C][N][C]1)=O;169.0828:[C]1([C][C]([C]=O)N([C]1)[C]([C])[C]=O)[O];215.0926:[c]1[c]c([c][c]c1N=[C][O])[C]N2[C][C]([C]2)[C]=O;239.1239:[C]([C])N1C([C]2[C][C]([C]N2C3([C][N][C]3)C1=O)[O])=O;317.2013:[C]([C])[C][C][N]C(C1([C]N([C]c([c])[c][c]c([c])N=C([C])[O])[C]1)[N])=O;329.1971:[C]([C])[C][C][N]C(C1([C]N([C]c2[c][c][c][c][c]2)[C]1)N3[C][C]([C][C]3)[O])=O;331.2156:[C]([C])[C][C][N]C(C1([C]N([C]c2[c][c][c][c][c]2)[C]1)N3[C][C]([C][C]3)[O])=O;333.218:[C]([C])[C][C]N1C([C]2[C][C]([C]N2C3([C]N([C]c([c])[c][c])[C]3)C1=O)[O])=O;341.1313:[c]1[c]c([c][c]c1N=[C][O])[C]N2[C]C3([C]2)C([N]C([C]4[C][C]([C]N43)[O])=O)=O;357.2303:[C]([C])[C][C][N]C(C1([C]N([C]c2[c][c]c([c][c]2)N=C([C])[O])[C]1)N([C])[C][C])=O;369.2314:[C]([C])[C][C][N]C(C1([C]N([C]c2[c][c]c([c][c]2)N=[C][C])[C]1)N3[C][C]([C][C]3)[O])=O;370.2313:[C]([C])[C][C][N]C(C1([C]N([C]c2[c][c]c([c][c]2)N=[C][C])[C]1)N3[C][C]([C][C]3)[O])=O;387.2419:[C]([C])[C][C][N]C(C1([C]N([C]c2[c][c]c([c][c]2)N=C([C])[O])[C]1)N3[C][C]([C][C]3)[O])=O;388.2426:[C]([C])[C][C][N]C(C1([C]N([C]c2[c][c]c([c][c]2)N=C([C])[O])[C]1)N3[C][C]([C][C]3)[O])=O 414.22670544 CNP0007169 C22H30N4O4 55.0533:[C4H4+2H]+H+;60.0445:[C2H4NO+H]+H+;67.0542:[C5H5+H]+H+;81.0705:[C6H6+2H]+H+;139.0786:[C7H11N2O]+;153.0915:[C8H13N2O]+;169.0828:[C8H9NO3+H]+H+;215.0926:[C12H11N2O2]+;239.1239:[C11H15N3O3+H]+H+;317.2013:[C17H23N4O2+H]+H+;329.1971:[C19H26N3O2]+H+;331.2156:[C19H26N3O2+2H]+H+;333.218:[C18H25N3O3+H]+H+;341.1313:[C17H18N4O4-H]+;357.2303:[C20H28N4O2]+H+;369.2314:[C21H28N4O2]+H+;370.2313:[C21H28N4O2+H]+H+;387.2419:[C21H30N4O3]+H+;388.2426:[C21H30N4O3+H]+H+ UHFFFAOYSA CAOAJBUYVVTIJM 299.9748442269119 55.0533_13.5;60.0445_24.5;67.0542_13.5;81.0705_16.4;139.0786_14.2;153.0915_13.2;169.0828_15.5;215.0926_15.5;239.1239_14.2;317.2013_22.9;329.1971_16.1;331.2156_999.0;333.218_13.2;341.1313_12.9;357.2303_18.4;369.2314_135.3;370.2313_27.7;387.2419_151.5;388.2426_58.0 19 59 1369 1369_CNP0007169 0.7529581568323921 0.5462406045178916 InChI=1S/C21H34O8/c1-19(2,29-18-17(26)16(25)15(24)12(9-22)28-18)11-4-7-21-10-27-20(3,13(21)8-11)6-5-14(21)23/h8,11-12,14-18,22-26H,4-7,9-10H2,1-3H3 708.0;1056.0;1592.0;1856.0;1256.0;1256.0;1404.0;1056.0;1420.0;1868.0;1604.0;1168.0;960.0;1268.0;696.0;1616.0;1880.0;1856.0;1144.0;1508.0;1244.0;708.0;808.0;1604.0 2 55.0533:[C]([C])([C])[C];67.0542:[C]([C])[C]([C])[C];81.0705:[C][C][C][C]([C])[C];83.0852:[C][C][C][C]([C])[C];95.0856:[C][C][C]([C])[C]([C])[C];111.0476:[C]([C])C([C])([C])O[C][O];139.0786:[C]1[C][C]([C]2[C]OC1([C])[C]2)[O];153.0915:[C]1[C][C]([C]2[C]OC1([C])C2=[C])[O];169.0828:[C]([C])([C])C([C])([C])O[C]O[C][C][O];215.0926:[C]([C])C([C])([C])O[C]1[C]([C]([C]([C]O1)[O])[O])[O];227.0924:[C]([C])([C])C([C])([C])O[C]1[C]([C]([C]([C]O1)[O])[O])[O];231.0761:[C]([C])[C]([C])O[C]1[C]([C]([C]([C]([C][O])O1)[O])[O])[O];295.194:[C]1[C][C](C23[C][C][C]([C]=C3C1([C])O[C]2)C([C])([C])O[C][C][O])[O];296.1995:[C]1[C][C](C23[C][C][C]([C]=C3C1([C])O[C]2)C([C])([C])O[C][C][O])[O];297.2027:[C]1[C][C]([C]2[C][C][C]([C]=C2[C]1[C])C([C])([C])O[C]O[C][C][O])[O];311.1886:[C]1[C][C](C23[C][C][C]([C]=C3C1([C])O[C]2)C([C])([C])O[C]([C][O])[O])[O];313.205:[C]1[C][C]([C]=C2C([C])([C])O[C]C12[C][O])C([C])([C])O[C]O[C][C][O];314.2094:[C]1[C][C](C2([C][C][C]C([C])([C])O[C]O[C][C][O])[C]OC1([C])[C]2)[O];329.1971:[C][C][C]([C]=[C][C]([C])[C])C([C])([C])O[C]1[C]([C]([C]([C]([C][O])O1)[O])[O])[O];357.2303:[C]1[C][C]([C]2[C][C][C]([C]=C2[C]1[C])C([C])([C])O[C]([C]([C][O])[O])O[C][C][O])[O];369.2314:[C]1[C][C](C2([C][C][C]([C]=C2[C]1[C])C([C])([C])O[C]3[C]([C]([C]([C]O3)[O])[O])[O])[C])[O];370.2313:[C]1[C][C](C2([C][C][C]([C]=C2[C]1[C])C([C])([C])O[C]3[C]([C]([C]([C]O3)[O])[O])[O])[C])[O];387.2419:[C]1[C][C]([C]=C([C]([C])[C])C1([C])[C][O])C([C])([C])O[C]2[C]([C]([C]([C]([C][O])O2)[O])[O])[O];388.2426:[C]1[C][C](C([C][C][C]C([C])([C])O[C]2[C]([C]([C]([C]([C][O])O2)[O])[O])[O])([C])[C][C]1[C])[O] 414.2253680479999 CNP0202557 C21H34O8 55.0533:[C4H7]+;67.0542:[C5H9-2H]+;81.0705:[C6H11-2H]+;83.0852:[C6H11]+;95.0856:[C7H12-H]+;111.0476:[C6H9O2-2H]+;139.0786:[C8H11O2]+;153.0915:[C9H12O2]+H+;169.0828:[C9H15O3-2H]+;215.0926:[C10H16O5-H]+;227.0924:[C11H17O5-2H]+;231.0761:[C10H17O6-2H]+;295.194:[C17H26O4]+H+;296.1995:[C17H26O4+H]+H+;297.2027:[C17H26O4+2H]+H+;311.1886:[C17H26O5]+H+;313.205:[C17H26O5+2H]+H+;314.2094:[C17H27O5+2H]+H+;329.1971:[C17H28O6]+H+;357.2303:[C19H30O6+2H]+H+;369.2314:[C20H31O6+H]+H+;370.2313:[C20H31O6+2H]+H+;387.2419:[C20H32O7+2H]+H+;388.2426:[C20H33O7+2H]+H+ UHFFFAOYSA VSFUYBZPSCPTNE 297.7843860525541 55.0533_13.5;67.0542_13.5;81.0705_16.4;83.0852_32.2;95.0856_35.4;111.0476_21.6;139.0786_14.2;153.0915_13.2;169.0828_15.5;215.0926_15.5;227.0924_20.9;231.0761_13.2;295.194_254.6;296.1995_51.6;297.2027_20.0;311.1886_25.1;313.205_580.1;314.2094_77.3;329.1971_16.1;357.2303_18.4;369.2314_135.3;370.2313_27.7;387.2419_151.5;388.2426_58.0 24 59 1369 1369_CNP0202557 0.7308888090906825 0.5304753346656196 InChI=1S/C21H34O8/c1-12(7-10-21(27)19(3,4)8-6-9-20(21,5)26)11-14(22)29-17-16(24)15(23)13(2)28-18(17)25/h7,10-11,13,15-18,23-27H,6,8-9H2,1-5H3 796.0;696.0;796.0;1156.0;708.0;1256.0;1044.0;1256.0;1044.0;1256.0;1156.0;1056.0;808.0;972.0;348.0;1056.0;1439.0;1539.0;1639.0;696.0;1592.0;1592.0;1244.0;1604.0;708.0;808.0;1616.0 2 55.0533:[C]([C])([C])[C];67.0542:[C]=[C]C([C])=[C];83.0852:[C]([C][C])[C]([C])[C];109.1016:[C]([C][C][C][C])[C]([C])[C];111.0476:[C]=[C]C([C])=[C]C(=O)[O];131.0005:[C]([C][O])([C]([O])[O])O[C]=O;139.0786:[C](=[C]C([C])=[C])[C]([C]([C])[O])[O];141.0197:[C]([C])=[C]C(=O)O[C][C]([O])[O];153.0915:[C](=[C]C([C])=[C])[C](C([C])([C])[O])[O];167.0221:[C]=[C]C([C])=[C]C(=O)O[C][C]([O])[O];169.0828:[C](=[C]C([C])=[C][C]=O)[C]([C]([C])[O])[O];199.0577:[C]=[C]C([C])=[C]C(=O)O[C]([C][O])[C]([O])[O];215.0926:[C]([C])=[C]C(=O)O[C]1[C]([C][C]([C])O[C]1[O])[O];227.0924:C([C])([C])=[C]C(=O)O[C]1[C]([C][C]([C])O[C]1[O])[O];231.0761:[C]([C])=[C]C(=O)O[C]1[C]([C]([C]([C])O[C]1[O])[O])[O];239.1239:[C](=[C]C([C])=[C]C(=O)[O])C(C([C])([C])[C])([C]([C])[O])[O];295.194:[C]1[C][C]C([C])(C([C]=[C]C([C])=[C][C]O[C][C][O])(C1([C])[C])[O])[O];296.1995:[C]1[C][C]C([C])(C([C]=[C]C([C])=[C][C]O[C][C][O])(C1([C])[C])[O])[O];297.2027:[C]1[C][C]C([C])(C([C]=[C]C([C])=[C][C]O[C][C][O])(C1([C])[C])[O])[O];311.1886:[C]1[C][C]C([C])(C([C]=[C]C([C])=[C]C(=O)O[C][C][O])(C1([C])[C])[O])[O];313.205:[C]([C][C])C([C])([C])[C]([C]=[C]C([C])=[C]C(=O)O[C][C]([O])O[C][C])[O];329.1971:[C](=[C]C([C])=[C]C(=O)O[C][C]([C][O])[O])C(C([C])([C])[C])(C([C])([C])[O])[O];341.1313:[C]([C])C([C])([C]([C]=[C][C]=[C]C(=O)O[C]1[C]([C]([C]([C])O[C]1[O])[O])[O])[O])[O];357.2303:[C](=[C]C([C])=[C]C(=O)O[C][C]([C]([C][C])[O])[O])C(C([C])([C])[C])(C([C])([C])[O])[O];369.2314:[C]1[C][C]C([C])(C([C]=[C]C([C])=[C]C(=O)O[C][C]([C]([C][C])[O])[O])(C1([C])[C])[O])[O];370.2313:[C]1[C][C]C([C])(C([C]=[C]C([C])=[C]C(=O)O[C][C]([C]([C][C])[O])[O])(C1([C])[C])[O])[O];387.2419:[C](=[C]C([C])=[C]C(=O)O[C]([C]([C]([C][C])[O])[O])[C][O])C(C([C])([C])[C])(C([C])([C])[O])[O] 414.225368048 CNP0127992 C21H34O8 55.0533:[C4H8-H]+;67.0542:[C5H6]+H+;83.0852:[C6H12-H]+;109.1016:[C8H14-H]+;111.0476:[C6H6O2]+H+;131.0005:[C4H5O5-2H]+;139.0786:[C8H11O2]+;141.0197:[C6H7O4-2H]+;153.0915:[C9H13O2]+;167.0221:[C8H9O4-2H]+;169.0828:[C9H11O3+H]+H+;199.0577:[C9H11O5]+;215.0926:[C10H13O5+H]+H+;227.0924:[C11H14O5]+H+;231.0761:[C10H15O6]+;239.1239:[C13H19O4]+;295.194:[C17H26O4]+H+;296.1995:[C17H26O4+H]+H+;297.2027:[C17H26O4+2H]+H+;311.1886:[C17H26O5]+H+;313.205:[C17H26O5+2H]+H+;329.1971:[C17H26O6+2H]+H+;341.1313:[C16H23O8-2H]+;357.2303:[C19H30O6+2H]+H+;369.2314:[C20H32O6]+H+;370.2313:[C20H32O6+H]+H+;387.2419:[C20H32O7+2H]+H+ UHFFFAOYSA PWQKQVLQUSQBJV 289.1899110811171 55.0533_13.5;67.0542_13.5;83.0852_32.2;109.1016_26.7;111.0476_21.6;131.0005_58.0;139.0786_14.2;141.0197_13.2;153.0915_13.2;167.0221_58.0;169.0828_15.5;199.0577_17.1;215.0926_15.5;227.0924_20.9;231.0761_13.2;239.1239_14.2;295.194_254.6;296.1995_51.6;297.2027_20.0;311.1886_25.1;313.205_580.1;329.1971_16.1;341.1313_12.9;357.2303_18.4;369.2314_135.3;370.2313_27.7;387.2419_151.5 27 59 1369 1369_CNP0127992 0.7222109679059383 0.5291407855865485 InChI=1S/C25H27N5O/c1-17-28-23(12-24(29-17)25-6-3-9-31-25)22-16-30-8-7-20(22)11-21(30)15-27-14-19-5-2-4-18(10-19)13-26/h2-6,9-10,12,20-22,27H,7-8,11,14-16H2,1H3/p+1 348.0;1613.0;448.0;1629.0;1729.0;1238.0;448.0;2550.0;1455.0;2316.0;2239.0;1613.0;1001.0;1731.0;1225.0;1325.0;1672.0 2 55.0533:[C][C][C][C];67.0542:[c]([c])c([c])[C];81.0705:[c][c][c]c([c])[C];169.0828:[c]([c][c])[c]-c1[c]c([C][C])nc([C])n1;215.0926:[c]1[c][c]oc1-c2[c]c([C][C][N][C])nc([C])n2;227.0924:[c]1[c][c]oc1-c2[c]c([C]3[C][N][C][C][C]3)n[c]n2;239.1239:[c]1[c][c]oc1-[c][c]c([C]2[C]N3[C][C][C]2[C][C]3[C])[n];295.194:[c]1[c][c]c([c]c1C#[N+])[C][N][C][C]2[C][C]3[C][C]N2[C][C]3c([c])[n];296.1995:[c]1[c][c]c([c]c1C#[N+])[C][N][C][C]2[C][C]3[C][C]N2[C][C]3c([c])[n];297.2027:[c]([c])c([c])[C][N][C][C]1[C][C]2[C][C]N1[C][C]2c3[c][c]nc([C])n3;311.1886:[c]1[c][c]oc1-c2[c]c([C]3[C]N4[C][C][C]3[C][C]4[C][N][C])nc([C])n2;313.205:[c]1[c][c]oc1-c2[c]c([C]3[C]N4[C][C][C]3[C][C]4[C][N][C])nc([C])n2;333.218:[c]1[c][c]c([c]c1[C])[C][N][C][C]2[C][C]3[C][C]N2[C][C]3c4[c][c]nc([C])n4;349.2246:[c]1[c][c]c([c]c1C#[N+])[C][N][C][C]2[C][C]3[C][C]N2[C][C]3c4[c][c]nc([C])n4;350.2283:[c]([c])c([c])[C][N][C][C]1[C][C]2[C][C]N1[C][C]2[c][c]c(-c3[c][c][c]o3)n[c][C];387.2419:[c]1[c][c]c([c]c1C#[N+])[C][N][C][C]2[C][C]3[C][C]N2[C][C]3c4[c]c(-[c][c][c])nc([C])n4;388.2426:[c]1[c][c]c([c]c1[C])[C][N][C][C]2[C][C]3[C][C]N2[C][C]3[c][c]c(-c4[c][c][c]o4)n[c][C] 414.22883693609 CNP0036634 C25H28N5O+ 55.0533:[C4H7]+;67.0542:[C5H5+H]+H+;81.0705:[C6H6+2H]+H+;169.0828:[C11H10N2-H]+;215.0926:[C12H12N3O]+H+;227.0924:[C13H12N3O]+H+;239.1239:[C15H17N2O-2H]+;295.194:[C18H22N4]+H+;296.1995:[C18H22N4+H]+H+;297.2027:[C18H23N4+H]+H+;311.1886:[C18H23N4O]+;313.205:[C18H23N4O+H]+H+;333.218:[C21H24N4]+H+;349.2246:[C21H25N5+H]+H+;350.2283:[C22H26N3O+H]+H+;387.2419:[C24H27N5+H]+H+;388.2426:[C25H27N3O+2H]+H+ UHFFFAOYSA SRNHZQFIEMKNNU 288.4623784244796 55.0533_13.5;67.0542_13.5;81.0705_16.4;169.0828_15.5;215.0926_15.5;227.0924_20.9;239.1239_14.2;295.194_254.6;296.1995_51.6;297.2027_20.0;311.1886_25.1;313.205_580.1;333.218_13.2;349.2246_58.0;350.2283_14.8;387.2419_151.5;388.2426_58.0 17 59 1369 1369_CNP0036634 0.7241168698196188 0.5101981229965032 InChI=1S/C22H30N4O4/c1-15(2)30-13-5-11-23-20(27)9-8-19-21(28)26(22(29)25-19)12-10-16-14-24-18-7-4-3-6-17(16)18/h3-4,6-7,14-15,19,24H,5,8-13H2,1-2H3,(H,23,27)(H,25,29) 1224.0;1630.0;853.0;2648.0;1113.0;1834.0;1785.0;1977.0;2077.0;1409.0;1453.0;1013.0;1421.0;1113.0;653.0;753.0;810.0;1070.0;961.0;665.0;708.0;1784.0;1835.0;1935.0 2 55.0533:[C][C][c][c];60.0445:C([C])(=[N])[O];67.0542:[c]([c][c][c])[c];111.0476:[C]([C][C][N])C(=N[C])[O];139.0786:[C]([C][C][N])C(=N[C][C][C])[O];167.0221:[C]([C][C]1C([N]C(=N1)[O])=O)C(=[N])[O];169.0828:[C]([C][C][C]=O)C(=N[C][C][C][O])[O];215.0926:[c]1[c][c]c2c([C][C]N([C]=O)[C][O])[c]nc2[c]1;227.0924:[C]([C][C]1C([N]C(=N1)[O])=O)C(=N[C][C][C][O])[O];239.1239:[C]([C][C]1C(N([C][C])C(=N1)[O])=O)C(=N[C][C][C])[O];295.194:[C]([C][C]1C(N([C][C][c])C(=N1)[O])=O)[C]=N[C][C][C]O[C]([C])[C];296.1995:[C]([C][C]C([N][C][C][c][c][n])=O)C(=N[C][C][C]O[C]([C])[C])[O];297.2027:[C]([C][C]C([N][C][C][c][c][n])=O)C(=N[C][C][C]O[C]([C])[C])[O];311.1886:[C]([C][C]1C(N([C][C][c])C(=N1)[O])=O)C(=N[C][C][C]O[C]([C])[C])[O];329.1971:[c]1[c][c]c2c([C][C][N]C(=N[C][C][C]C(=N[C][C][C])[O])[O])[c]nc2[c]1;333.218:[C]([C][C]C([N][C][C]c1[c]n[c]c1[c])=O)C(=N[C][C][C]O[C]([C])[C])[O];341.1313:[c]1[c][c]c([c][C][C]N2C([C]([C][C]C(=N[C][C][C][O])[O])N=C2[O])=O)[c][c]1;349.2246:[C]([C][C]N=C([N][C][C]c1[c]n[c]c1[c])[O])C(=N[C][C][C]O[C]([C])[C])[O];350.2283:[C]([C][C]N=C([N][C][C]c1[c]n[c]c1[c])[O])C(=N[C][C][C]O[C]([C])[C])[O];357.2303:[c]1[c][c]c2c([C][C][N][C][C][C][C]C(=N[C][C][C]O[C]([C])[C])[O])[c]nc2[c]1;369.2314:[c]1[c][c]c2c([C][C][N]C(=N[C][C][C][C]=N[C][C][C]O[C]([C])[C])[O])[c]nc2[c]1;370.2313:[c]1[c][c]c2c([C][C][N]C(=N[C][C][C][C]=N[C][C][C]O[C]([C])[C])[O])[c]nc2[c]1;387.2419:[c]1[c][c]c2c([C][C][N]C(=N[C][C][C]C(=N[C][C][C]O[C]([C])[C])[O])[O])[c]nc2[c]1;388.2426:[c]1[c][c]c2c([C][C][N]C(=N[C][C][C]C(=N[C][C][C]O[C]([C])[C])[O])[O])[c]nc2[c]1 414.22670543999993 CNP0138449 C22H30N4O4 55.0533:[C4H5+H]+H+;60.0445:[C2H3NO+2H]+H+;67.0542:[C5H4+2H]+H+;111.0476:[C5H8N2O-H]+;139.0786:[C7H12N2O-H]+;167.0221:[C6H7N3O3-2H]+;169.0828:[C8H12NO3-H]+;215.0926:[C12H11N2O2]+;227.0924:[C9H13N3O4]+;239.1239:[C11H17N3O3]+;295.194:[C15H22N3O3+2H]+H+;296.1995:[C15H25N3O3]+H+;297.2027:[C15H25N3O3+H]+H+;311.1886:[C15H24N3O4]+H+;329.1971:[C18H23N4O2+H]+H+;333.218:[C18H26N3O3]+H+;341.1313:[C18H21N3O4-2H]+;349.2246:[C18H27N4O3+H]+H+;350.2283:[C18H27N4O3+2H]+H+;357.2303:[C21H29N3O2+H]+H+;369.2314:[C21H28N4O2]+H+;370.2313:[C21H28N4O2+H]+H+;387.2419:[C21H30N4O3]+H+;388.2426:[C21H30N4O3+H]+H+ UHFFFAOYSA ONJFHHVCKCNAQX 278.135740120914 55.0533_13.5;60.0445_24.5;67.0542_13.5;111.0476_21.6;139.0786_14.2;167.0221_58.0;169.0828_15.5;215.0926_15.5;227.0924_20.9;239.1239_14.2;295.194_254.6;296.1995_51.6;297.2027_20.0;311.1886_25.1;329.1971_16.1;333.218_13.2;341.1313_12.9;349.2246_58.0;350.2283_14.8;357.2303_18.4;369.2314_135.3;370.2313_27.7;387.2419_151.5;388.2426_58.0 24 59 1369 1369_CNP0138449 0.7184186660509089 0.5003711918141528 InChI=1S/C22H30N4O4/c1-14(2)11-16(13-27)24-20(28)8-7-19-21(29)26(22(30)25-19)10-9-15-12-23-18-6-4-3-5-17(15)18/h3-6,12,14,16,19,23,27H,7-11,13H2,1-2H3,(H,24,28)(H,25,30) 1224.0;1630.0;853.0;2648.0;865.0;665.0;1834.0;1466.0;1977.0;2077.0;1835.0;1101.0;1013.0;1113.0;653.0;753.0;810.0;1058.0;753.0;653.0;653.0;1773.0;1835.0;1935.0 2 55.0533:[C][C][c][c];60.0445:C([C])(=[N])[O];67.0542:[c]([c][c][c])[c];81.0705:[C]([C])([C])[C][C][C];83.0852:[C]([C])([C])[C][C][C];111.0476:[C]([C][c][c])[N]C(=[N])[O];167.0221:[C]([C][C]1C([N]C(=N1)[O])=O)C(=[N])[O];169.0828:[C]([C][C][C]=O)C(=N[C]([C])[C][O])[O];215.0926:[C]([C][C]1C([N]C(=N1)[O])=O)C(=N[C][C][O])[O];227.0924:[C]([C][C]1C([N]C(=N1)[O])=O)C(=N[C]([C])[C][O])[O];239.1239:[C]([C][C]1C([N]C(=N1)[O])=O)C(=N[C][C][C]([C])[C])[O];295.194:[C]([C][C]1C(N([C][C][c][c])C(=N1)[O])=O)C(=N[C][C][C]([C])[C])[O];296.1995:[C]([C][C]C([N][C][C][c][c][n])=O)C(=N[C]([C][C]([C])[C])[C][O])[O];297.2027:[C]([C][C]C([N][C][C][c][c][n])=O)C(=N[C]([C][C]([C])[C])[C][O])[O];311.1886:[C]([C][C]1C(N([C][C][c])C(=N1)[O])=O)C(=N[C]([C][C]([C])[C])[C][O])[O];333.218:[C]([C][C]C([N][C][C]c1[c]n[c]c1[c])=O)C(=N[C]([C][C]([C])[C])[C][O])[O];341.1313:[c]1[c][c]c2c([C][C]N(C([C][C][C]C(=N[C][C][O])[O])=O)[C][O])[c]nc2[c]1;349.2246:[C]([C][C]N=C([N][C][C]c1[c]n[c]c1[c])[O])C(=N[C]([C][C]([C])[C])[C][O])[O];350.2283:[C]([C][C]N=C([N][C][C]c1[c]n[c]c1[c])[O])C(=N[C]([C][C]([C])[C])[C][O])[O];357.2303:[c]1[c][c]c2c([C][C][N]C(=N[C][C][C]C(=N[C][C][C]([C])[C])[O])[O])[c]nc2[c]1;369.2314:[c]1[c][c]c2c([C][C][N]C(=N[C][C][C]C(=N[C]([C][C]([C])[C])[C])[O])[O])[c]nc2[c]1;370.2313:[c]1[c][c]c2c([C][C][N]C(=N[C][C][C]C(=N[C]([C][C]([C])[C])[C])[O])[O])[c]nc2[c]1;387.2419:[c]1[c][c]c2c([C][C][N]C(=N[C][C][C]C(=N[C]([C][C]([C])[C])[C][O])[O])[O])[c]nc2[c]1;388.2426:[c]1[c][c]c2c([C][C][N]C(=N[C][C][C]C(=N[C]([C][C]([C])[C])[C][O])[O])[O])[c]nc2[c]1 414.22670543999993 CNP0404569 C22H30N4O4 55.0533:[C4H5+H]+H+;60.0445:[C2H3NO+2H]+H+;67.0542:[C5H4+2H]+H+;81.0705:[C6H11-2H]+;83.0852:[C6H11]+;111.0476:[C5H6N2O]+H+;167.0221:[C6H7N3O3-2H]+;169.0828:[C8H12NO3-H]+;215.0926:[C8H11N3O4+H]+H+;227.0924:[C9H13N3O4]+;239.1239:[C11H17N3O3]+;295.194:[C15H22N3O3+2H]+H+;296.1995:[C15H25N3O3]+H+;297.2027:[C15H25N3O3+H]+H+;311.1886:[C15H24N3O4]+H+;333.218:[C18H26N3O3]+H+;341.1313:[C18H21N3O4-2H]+;349.2246:[C18H27N4O3+H]+H+;350.2283:[C18H27N4O3+2H]+H+;357.2303:[C20H27N4O2+H]+H+;369.2314:[C21H28N4O2]+H+;370.2313:[C21H28N4O2+H]+H+;387.2419:[C21H30N4O3]+H+;388.2426:[C21H30N4O3+H]+H+ UHFFFAOYSA AOFUIKDJJOOQST 272.77856483091574 55.0533_13.5;60.0445_24.5;67.0542_13.5;81.0705_16.4;83.0852_32.2;111.0476_21.6;167.0221_58.0;169.0828_15.5;215.0926_15.5;227.0924_20.9;239.1239_14.2;295.194_254.6;296.1995_51.6;297.2027_20.0;311.1886_25.1;333.218_13.2;341.1313_12.9;349.2246_58.0;350.2283_14.8;357.2303_18.4;369.2314_135.3;370.2313_27.7;387.2419_151.5;388.2426_58.0 24 59 1369 1369_CNP0404569 0.711038297925333 0.4994669444799695 InChI=1S/C22H30N4O4/c1-3-14(2)19(13-27)24-20(28)9-8-18-21(29)26(22(30)25-18)11-10-15-12-23-17-7-5-4-6-16(15)17/h4-7,12,14,18-19,23,27H,3,8-11,13H2,1-2H3,(H,24,28)(H,25,30) 1224.0;1630.0;853.0;2648.0;865.0;665.0;1834.0;1466.0;1977.0;2077.0;1835.0;1101.0;1013.0;1113.0;653.0;753.0;810.0;1278.0;753.0;696.0;653.0;1784.0;1835.0;1935.0 2 55.0533:[C][C][c][c];60.0445:C([C])(=[N])[O];67.0542:[c]([c][c][c])[c];81.0705:[C]([C])[C]([C])[C][C];83.0852:[C]([C])[C]([C])[C][C];111.0476:[C]([C][c][c])[N]C(=[N])[O];167.0221:[C]([C][C]1C([N]C(=N1)[O])=O)C(=[N])[O];169.0828:[c]1[c][c]c2c([C][C][N][C])[c]nc2[c]1;215.0926:[C]([C][C]1C([N]C(=N1)[O])=O)C(=N[C][C][O])[O];227.0924:[C]([C][C]1C(N([C])C(=N1)[O])=O)C(=N[C][C][O])[O];239.1239:[C]([C])[C]([C])[C]N=C([C][C][C]1C([N]C(=N1)[O])=O)[O];295.194:[C]([C])[C]([C])[C]([C])N=C([C][C][C]1C(N([C][C][c])C(=N1)[O])=O)[O];296.1995:[C]([C])[C]([C])[C]([C][O])N=C([C][C][C]C([N][C][C][c][c][n])=O)[O];297.2027:[C]([C])[C]([C])[C]([C][O])N=C([C][C][C]C([N][C][C][c][c][n])=O)[O];311.1886:[C]([C])[C]([C])[C]([C][O])N=C([C][C][C]1C(N([C][C][c])C(=N1)[O])=O)[O];333.218:[C]([C])[C]([C])[C]([C][O])N=C([C][C][C]C([N][C][C]c1[c]n[c]c1[c])=O)[O];341.1313:[c]1[c][c]c2c([C][C]N(C([C][C][C]C(=N[C][C][O])[O])=O)[C][O])[c]nc2[c]1;349.2246:[C]([C])[C]([C])[C]([C][O])N=C([C][C][C]N=C([N][C][C]c1[c]n[c]c1[c])[O])[O];350.2283:[C]([C])[C]([C])[C]([C][O])N=C([C][C][C]N=C([N][C][C]c1[c]n[c]c1[c])[O])[O];357.2303:[C]([C])[C]([C])[C]N=C([C][C][C]N=C([N][C][C]c1[c]nc2[c][c][c][c]c12)[O])[O];369.2314:[C]([C])[C]([C])[C]([C])N=C([C][C][C]N=C([N][C][C]c1[c]nc2[c][c][c][c]c12)[O])[O];370.2313:[C]([C])[C]([C])[C]([C])N=C([C][C][C]N=C([N][C][C]c1[c]nc2[c][c][c][c]c12)[O])[O];387.2419:[C]([C])[C]([C])[C]([C][O])N=C([C][C][C]N=C([N][C][C]c1[c]nc2[c][c][c][c]c12)[O])[O];388.2426:[C]([C])[C]([C])[C]([C][O])N=C([C][C][C]N=C([N][C][C]c1[c]nc2[c][c][c][c]c12)[O])[O] 414.22670543999993 CNP0330165 C22H30N4O4 55.0533:[C4H5+H]+H+;60.0445:[C2H3NO+2H]+H+;67.0542:[C5H4+2H]+H+;81.0705:[C6H11-2H]+;83.0852:[C6H11]+;111.0476:[C5H6N2O]+H+;167.0221:[C6H7N3O3-2H]+;169.0828:[C11H9N2]+;215.0926:[C8H11N3O4+H]+H+;227.0924:[C9H13N3O4]+;239.1239:[C11H17N3O3]+;295.194:[C15H22N3O3+2H]+H+;296.1995:[C15H25N3O3]+H+;297.2027:[C15H25N3O3+H]+H+;311.1886:[C15H24N3O4]+H+;333.218:[C18H26N3O3]+H+;341.1313:[C18H21N3O4-2H]+;349.2246:[C18H27N4O3+H]+H+;350.2283:[C18H27N4O3+2H]+H+;357.2303:[C20H27N4O2+H]+H+;369.2314:[C21H28N4O2]+H+;370.2313:[C21H28N4O2+H]+H+;387.2419:[C21H30N4O3]+H+;388.2426:[C21H30N4O3+H]+H+ UHFFFAOYSA RJMDUFBYGLSZSU 272.2856122107291 55.0533_13.5;60.0445_24.5;67.0542_13.5;81.0705_16.4;83.0852_32.2;111.0476_21.6;167.0221_58.0;169.0828_15.5;215.0926_15.5;227.0924_20.9;239.1239_14.2;295.194_254.6;296.1995_51.6;297.2027_20.0;311.1886_25.1;333.218_13.2;341.1313_12.9;349.2246_58.0;350.2283_14.8;357.2303_18.4;369.2314_135.3;370.2313_27.7;387.2419_151.5;388.2426_58.0 24 59 1369 1369_CNP0330165 0.7105298567268924 0.4984921501203498 InChI=1S/C22H30N4O4/c1-14-5-3-4-6-16(14)11-23-12-19-21(28)22-18(30-19)7-17(29-22)8-20(27)24-9-15-10-25-26(2)13-15/h3-6,10,13,17-19,21-23,28H,7-9,11-12H2,1-2H3,(H,24,27) 1324.0;1470.0;853.0;1224.0;1324.0;1684.0;2044.0;1729.0;2144.0;405.0;2144.0;1213.0;1768.0;1416.0;348.0;1516.0;348.0;1616.0;2144.0;853.0;610.0;753.0;808.0 2 55.0533:[c]([c])[c][C];60.0445:C([C])(=[N])[O];67.0542:[c][c][c][c][C];81.0705:[c]([c][c][c][C])[c];95.0856:[c]([c])c([C])c([C])[c];107.0849:[c]1[c][c]c([C])c([c]1)[C];111.0476:[C]1([C])[C][C]([C]([C])O1)[O];139.0786:c1([C]N=[C][O])[c]nn([C])[c]1;153.0915:c1([C]N=C([C])[O])[c]nn([C])[c]1;169.0828:[C]1([C][C]2[C]([C]([C]([C][N])O2)[O])O1)[C];215.0926:[C]1([C][C]2[C]([C]([C]([C][N])O2)[O])O1)[C]C(=[N])[O];227.0924:[C]1([C][C]2[C]([C]([C]([C][N])O2)[O])O1)[C]C(=N[C])[O];239.1239:c1([C]N=C([C][C]2[C][C]([C]O2)[O])[O])[c]nn([C])[c]1;311.1886:c([C]N=C([C][C]1[C][C]2[C]([C]([C]([C][N][C])O2)[O])O1)[O])([c])[c]n[C];329.1971:[c]1[c][c]c([C])c([c]1)[C][N][C][C]2[C]([C]3[C]([C][C]([C][C]=N[C][c])O3)O2)[O];331.2156:[c]1[c][c]c([C])c([c]1)[C][N][C][C]2[C]([C][C]([C][C][C]C(=N[C][c])[O])O2)[O];332.2191:[c]1[c][c]c([C])c([c]1)[C][N][C][C]2[C]([C][C]([C][C][C]C(=N[C][c])[O])O2)[O];349.2246:[c]([C])[c][C][N][C][C]1[C]([C][C]([C][C][C]C(=N[C]c2[c]nn([C])[c]2)[O])O1)[O];357.2303:[c]([c])c([C])c([c][c])[C][N][C][C]O[C][C][C][C]C(=N[C]c1[c]nn([C])[c]1)[O];369.2314:[c]1[c][c]c([C])c([c]1)[C][N][C][C]O[C]([C][C][C]C(=N[C]c2[c]nn([C])[c]2)[O])[C];370.2313:[c]1[c][c]c([C])c([c]1)[C][N][C][C]O[C]([C][C][C]C(=N[C]c2[c]nn([C])[c]2)[O])[C];387.2419:[c]1[c][c]c([C])c([c]1)[C][N][C][C][C]([C]([C])O[C][C]C(=N[C]c2[c]nn([C])[c]2)[O])[O];388.2426:[c]([c])c([C][N][C][C]1[C]([C][C]([C][C][C]C(=N[C]c2[c]nn([C])[c]2)[O])O1)[O])c([C])[c] 414.2267054400001 CNP0007929 C22H30N4O4 55.0533:[C4H5+H]+H+;60.0445:[C2H3NO+2H]+H+;67.0542:[C5H6]+H+;81.0705:[C6H7+H]+H+;95.0856:[C7H8+2H]+H+;107.0849:[C8H9+H]+H+;111.0476:[C6H9O2-2H]+;139.0786:[C6H8N3O]+H+;153.0915:[C7H10N3O]+H+;169.0828:[C8H13NO3-2H]+;215.0926:[C9H14N2O4]+H+;227.0924:[C10H16N2O4-H]+;239.1239:[C11H15N3O3+H]+H+;311.1886:[C15H23N3O4+H]+H+;329.1971:[C19H23N2O3+H]+H+;331.2156:[C19H25N2O3+H]+H+;332.2191:[C19H25N2O3+2H]+H+;349.2246:[C18H26N4O3+2H]+H+;357.2303:[C20H27N4O2+H]+H+;369.2314:[C21H28N4O2]+H+;370.2313:[C21H28N4O2+H]+H+;387.2419:[C21H28N4O3+2H]+H+;388.2426:[C21H29N4O3+2H]+H+ UHFFFAOYSA ATKFCRJTWGFGSM 271.75420070908314 55.0533_13.5;60.0445_24.5;67.0542_13.5;81.0705_16.4;95.0856_35.4;107.0849_17.1;111.0476_21.6;139.0786_14.2;153.0915_13.2;169.0828_15.5;215.0926_15.5;227.0924_20.9;239.1239_14.2;311.1886_25.1;329.1971_16.1;331.2156_999.0;332.2191_151.5;349.2246_58.0;357.2303_18.4;369.2314_135.3;370.2313_27.7;387.2419_151.5;388.2426_58.0 23 59 1369 1369_CNP0007929 0.736426438656662 0.4974366037217629 InChI=1S/C22H30N4O4/c1-14-5-3-4-6-15(14)11-23-12-18-21(28)22-17(30-18)9-16(29-22)10-20(27)25-13-19-24-7-8-26(19)2/h3-8,16-18,21-23,28H,9-13H2,1-2H3,(H,25,27) 1324.0;1674.0;853.0;1224.0;1324.0;1686.0;2046.0;1729.0;2146.0;405.0;2144.0;1213.0;1768.0;1416.0;348.0;1516.0;348.0;1616.0;2144.0;853.0;610.0;753.0;808.0 2 55.0533:[c]([c])[c][C];60.0445:C([C])(=[N])[O];67.0542:[c][c][c][c][C];81.0705:[c]([c][c][c][C])[c];95.0856:[c]([c])c([C])c([C])[c];107.0849:[c]1[c][c]c([C])c([c]1)[C];111.0476:[C]1([C])[C][C]([C]([C])O1)[O];139.0786:[c]1[c]nc([C]N=[C][O])n1[C];153.0915:[c]1[c]nc([C]N=C([C])[O])n1[C];169.0828:[C]1([C][C]2[C]([C]([C]([C][N])O2)[O])O1)[C];215.0926:[C]1([C][C]2[C]([C]([C]([C][N])O2)[O])O1)[C]C(=[N])[O];227.0924:[C]1([C][C]2[C]([C]([C]([C][N][C])O2)[O])O1)[C]C(=[N])[O];239.1239:[c]1[c]nc([C]N=C([C][C]2[C][C]([C]O2)[O])[O])n1[C];311.1886:[c]([c])n([C])[c][C]N=C([C][C]1[C][C]2[C]([C]([C]([C][N][C])O2)[O])O1)[O];329.1971:[c]1[c][c]c([C])c([c]1)[C][N][C][C]2[C]([C]3[C]([C][C]([C][C]=N[C][c])O3)O2)[O];331.2156:[c]1[c][c]c([C])c([c]1)[C][N][C][C]2[C]([C][C]([C][C][C]C(=N[C][c])[O])O2)[O];332.2191:[c]1[c][c]c([C])c([c]1)[C][N][C][C]2[C]([C][C]([C][C][C]C(=N[C][c])[O])O2)[O];349.2246:[c]1[c]nc([C]N=C([C][C][C][C]2[C][C]([C]([C][N][C][c][c][C])O2)[O])[O])n1[C];357.2303:[c]([c])c([C])c([c][c])[C][N][C][C]O[C][C][C][C]C(=N[C]c1n[c][c]n1[C])[O];369.2314:[c]1[c][c]c([C])c([c]1)[C][N][C][C]O[C]([C][C][C]C(=N[C]c2n[c][c]n2[C])[O])[C];370.2313:[c]1[c][c]c([C])c([c]1)[C][N][C][C]O[C]([C][C][C]C(=N[C]c2n[c][c]n2[C])[O])[C];387.2419:[c]1[c][c]c([C])c([c]1)[C][N][C][C][C]([C]([C])O[C][C]C(=N[C]c2n[c][c]n2[C])[O])[O];388.2426:[c]([c])c([C][N][C][C]1[C]([C][C]([C][C][C]C(=N[C]c2n[c][c]n2[C])[O])O1)[O])c([C])[c] 414.2267054400001 CNP0007981 C22H30N4O4 55.0533:[C4H5+H]+H+;60.0445:[C2H3NO+2H]+H+;67.0542:[C5H6]+H+;81.0705:[C6H7+H]+H+;95.0856:[C7H8+2H]+H+;107.0849:[C8H9+H]+H+;111.0476:[C6H9O2-2H]+;139.0786:[C6H8N3O]+H+;153.0915:[C7H10N3O]+H+;169.0828:[C8H13NO3-2H]+;215.0926:[C9H14N2O4]+H+;227.0924:[C10H16N2O4-H]+;239.1239:[C11H15N3O3+H]+H+;311.1886:[C15H23N3O4+H]+H+;329.1971:[C19H23N2O3+H]+H+;331.2156:[C19H25N2O3+H]+H+;332.2191:[C19H25N2O3+2H]+H+;349.2246:[C18H26N4O3+2H]+H+;357.2303:[C20H27N4O2+H]+H+;369.2314:[C21H28N4O2]+H+;370.2313:[C21H28N4O2+H]+H+;387.2419:[C21H28N4O3+2H]+H+;388.2426:[C21H29N4O3+2H]+H+ UHFFFAOYSA NJYZFUBTEPKMFA 271.17876703818166 55.0533_13.5;60.0445_24.5;67.0542_13.5;81.0705_16.4;95.0856_35.4;107.0849_17.1;111.0476_21.6;139.0786_14.2;153.0915_13.2;169.0828_15.5;215.0926_15.5;227.0924_20.9;239.1239_14.2;311.1886_25.1;329.1971_16.1;331.2156_999.0;332.2191_151.5;349.2246_58.0;357.2303_18.4;369.2314_135.3;370.2313_27.7;387.2419_151.5;388.2426_58.0 23 59 1369 1369_CNP0007981 0.7399223582135698 0.4127258034884255 InChI=1S/C24H34N2O2S/c1-16-13-23(28-11-10-26(4)5)18(3)22-14-19(8-9-21(16)22)17(2)24(27)25-15-20-7-6-12-29-20/h6-7,12-13,17,19H,8-11,14-15H2,1-5H3,(H,25,27) 1044.0;896.0;1244.0;1244.0;1044.0;2020.0;1733.0;1572.0;1672.0;1633.0;348.0;1244.0;1672.0;1506.0;1606.0;865.0;1506.0;1490.0;853.0;753.0;460.0;1745.0;1645.0;1645.0;1745.0 2 55.0533:[C][C][C][C];60.0445:N([C])=[C][O];67.0542:[C]([C])[C]([C])[C];81.0705:[C][C][C]([C])[C][C];83.0852:[C][C][C]([C])[C][C];95.0856:[C]([C])[c]c([C])[c][C];98.9753:[c]([C]N=[C][O])s;107.0849:[C]1[C][C][C]c([c][C])[c]1;109.1016:[C]1[C][C]([C][c][c]1)[C][C];112.9908:c([c])([C]N=[C][O])s;141.0197:[c]1[c][c]sc1[C]N=[C][O];178.0206:[c]1[c][c]sc1[C]N=C([C][C][C])[O];231.0761:[c]1[c][c]sc1[C]N=C([C][C]2[C][C][c][c][C]2)[O];295.194:[c]([c][c])[c][C]N=C([C]([C])[C]1[C][C]c2c([C])[c][c]c([C])c2[C]1)[O];296.1995:[c]([c][c])[c][C]N=C([C]([C])[C]1[C][C]c2c([C])[c][c]c([C])c2[C]1)[O];297.2027:[C]1[C][C]([C]c2c([C])c([c]c([C])c12)O[C][C]N([C])[C])[C]([C])[C]=[N];311.1886:[c]([c][c])[c][C]N=C([C]([C])[C]1[C][C]c2c([C])[c]c(c([C])c2[C]1)[O])[O];313.205:[C]1[C][C]([C]c2c([C])c([c]c([C])c12)O[C][C])[C]([C])C(=N[C][c][c])[O];314.2094:[C]1[C][C]([C]c2c([C])c([c]c([C])c12)O[C][C][N][C])[C]([C])C(=N[C])[O];315.211:[C]1[C][C]([C]c2c([C])c([c]c([C])c12)O[C][C][N][C])[C]([C])C(=N[C])[O];341.1313:[c]1[c][c]sc1[C]N=C([C]([C])[C]2[C][C]c3c([C])[c]c(c([C])c3[C]2)[O])[O];349.2246:[c]([c])[c][C]N=[C][C]([C])[C]1[C][C]c2c([C])[c]c(c([C])c2[C]1)O[C][C]N([C])[C];350.2283:[c]([c])[c][C]N=[C][C]([C])[C]1[C][C]c2c([C])[c]c(c([C])c2[C]1)O[C][C]N([C])[C];353.2651:[c]([c])[c][C]N=[C][C]([C])[C]1[C][C]c2c([C])[c]c(c([C])c2[C]1)O[C][C]N([C])[C];354.2674:[c]([c])[c][C]N=[C][C]([C])[C]1[C][C]c2c([C])[c]c(c([C])c2[C]1)O[C][C]N([C])[C] 414.234099328 CNP0011892 C24H34N2O2S 55.0533:[C4H7]+;60.0445:[C2H3NO+2H]+H+;67.0542:[C5H9-2H]+;81.0705:[C6H11-2H]+;83.0852:[C6H11]+;95.0856:[C7H9+H]+H+;98.9753:[C3H3NOS-2H]+;107.0849:[C8H10]+H+;109.1016:[C8H11+H]+H+;112.9908:[C4H4NOS-H]+;141.0197:[C6H6NOS]+H+;178.0206:[C9H10NOS-2H]+;231.0761:[C13H14NOS-H]+;295.194:[C20H24NO]+H+;296.1995:[C20H24NO+H]+H+;297.2027:[C19H27N2O-2H]+;311.1886:[C20H24NO2]+H+;313.205:[C20H26NO2]+H+;314.2094:[C19H28N2O2-2H]+;315.211:[C19H28N2O2-H]+;341.1313:[C20H24NO2S-H]+;349.2246:[C23H31N2O-2H]+;350.2283:[C23H31N2O-H]+;353.2651:[C23H31N2O+H]+H+;354.2674:[C23H31N2O+2H]+H+ UHFFFAOYSA ZLDUATOQYMLXPA 224.9984695083617 55.0533_13.5;60.0445_24.5;67.0542_13.5;81.0705_16.4;83.0852_32.2;95.0856_35.4;98.9753_15.5;107.0849_17.1;109.1016_26.7;112.9908_61.2;141.0197_13.2;178.0206_14.5;231.0761_13.2;295.194_254.6;296.1995_51.6;297.2027_20.0;311.1886_25.1;313.205_580.1;314.2094_77.3;315.211_22.6;341.1313_12.9;349.2246_58.0;350.2283_14.8;353.2651_16.4;354.2674_23.2 25 59 1369 1369_CNP0011892 0.6544837907427513 0.4080216047207952 InChI=1S/C20H32F2N4OS/c1-24-10-12-25(13-11-24)14-18-23-17(15-28-18)19(27)6-8-26(9-7-19)16-2-4-20(21,22)5-3-16/h15-16,27H,2-14H2,1H3 1001.0;1634.0;1180.0;1201.0;1982.0;958.0;1044.0;1406.0;1491.0;1001.0;1921.0;1406.0;1058.0;2082.0;1101.0;1506.0;1881.0;1981.0;2081.0;1056.0;1506.0;1745.0;696.0;1645.0;1745.0;1185.0;1294.0 2 55.0533:[C][C][C][C];56.9645:[n][c]s;60.0445:[C]([C])([C])F;67.0542:[C][C][C][C][C];98.9753:c([c]s)([C][O])[n];110.9958:[c]1[c]sc([C][N])n1;112.9908:c1([c]s[c]n1)[C][O];138.9911:c1([c]sc([C][N])n1)[C][O];139.0786:[C]1[C]C([C][C][N]1)(c([c])[n])[O];141.0197:[C][C][C](c1[c]s[c]n1)[O];153.0915:[C]1[C]C([C][C]N1[C][C])([c][n])[O];167.0221:c1([c]sc([C][N])n1)C([C])([C])[O];169.0828:[C]([C])N([C][C])[C]c1n[c][c]s1;227.0924:[C]([C][C]N1[C][C]C([C][C]1)(c([c])[n])[O])[C](F)F;239.1239:[C]1[C]C([C][C]N1[C]([C])[C])(c2[c]sc([C])n2)[O];311.1886:[C]1[C]C([C][C]N1[C]([C])[C])(c2[c]sc([C][N][C][C][N][C])n2)[O];313.205:[C]1[C][C]([C][C]C1(F)F)N2[C][C]C([C][C]2)([c]n[c][C]N([C])[C])[O];314.2094:[C]1[C][C]([C][C]C1(F)F)N2[C][C]C([C][C]2)([c]n[c][C]N([C])[C])[O];315.211:[C]1[C][C]([C][C]C1(F)F)N2[C][C]C([C][C]2)([c]n[c][C]N([C])[C])[O];333.218:[C][C][C]([C])N1[C][C][C]([C][C]1)c2[c]sc([C]N3[C][C]N([C])[C][C]3)n2;341.1313:[C]([C][C]N1[C][C]C([C][C]1)(c2[c]sc([C][N][C][C])n2)[O])C([C])(F)F;349.2246:[C]1[C][C]([C][C]C1(F)F)N2[C][C][C]([C][C]2)[c]n[c][C]N3[C][C]N([C])[C][C]3;350.2283:[C][C][C]([C])N1[C][C]C([C][C]1)(c2[c]sc([C]N3[C][C]N([C])[C][C]3)n2)[O];353.2651:[C]1[C][C]([C][C]C1(F)F)N2[C][C][C]([C][C]2)[c]n[c][C]N3[C][C]N([C])[C][C]3;354.2674:[C]1[C][C]([C][C]C1(F)F)N2[C][C][C]([C][C]2)[c]n[c][C]N3[C][C]N([C])[C][C]3;369.2314:[C]1[C][C]([C][C]C1(F)F)N2[C][C]C([C][C]2)([c]n[c][C]N3[C][C]N([C])[C][C]3)[O];370.2313:[C]1[C][C]([C][C][C]1F)N2[C][C]C([C][C]2)(c3[c]sc([C][N][C][C][N][C])n3)[O] 414.226489084 CNP0007508 C20H32F2N4OS 55.0533:[C4H7]+;56.9645:[CNS-H]+;60.0445:[C3H4F]+H+;67.0542:[C5H9-2H]+;98.9753:[C3H2NOS-H]+;110.9958:[C4H3N2S]+;112.9908:[C4H2NOS]+H+;138.9911:[C5H4N2OS-H]+;139.0786:[C7H10N2O]+H+;141.0197:[C6H6NOS]+H+;153.0915:[C8H12N2O]+H+;167.0221:[C7H8N2OS-H]+;169.0828:[C8H11N2S+H]+H+;227.0924:[C11H15F2N2O-2H]+;239.1239:[C12H17N2OS+H]+H+;311.1886:[C15H24N4OS+2H]+H+;313.205:[C16H24F2N3O]+H+;314.2094:[C16H24F2N3O+H]+H+;315.211:[C16H24F2N3O+2H]+H+;333.218:[C18H28N4S]+H+;341.1313:[C16H23F2N3OS-2H]+;349.2246:[C19H29F2N4-2H]+;350.2283:[C18H30N4OS]+;353.2651:[C19H29F2N4+H]+H+;354.2674:[C19H29F2N4+2H]+H+;369.2314:[C19H31F2N4O]+;370.2313:[C18H28FN4OS+2H]+H+ UHFFFAOYSA GQISAKMIHTXPCC 222.4339641781065 55.0533_13.5;56.9645_45.1;60.0445_24.5;67.0542_13.5;98.9753_15.5;110.9958_27.7;112.9908_61.2;138.9911_15.1;139.0786_14.2;141.0197_13.2;153.0915_13.2;167.0221_58.0;169.0828_15.5;227.0924_20.9;239.1239_14.2;311.1886_25.1;313.205_580.1;314.2094_77.3;315.211_22.6;333.218_13.2;341.1313_12.9;349.2246_58.0;350.2283_14.8;353.2651_16.4;354.2674_23.2;369.2314_135.3;370.2313_27.7 27 59 1369 1369_CNP0007508 0.6526186400174324 0.3166594941947248 InChI=1S/C22H30N4O4/c1-16(27)23-8-7-20(29)24-11-18-10-19(28)12-26(18)22(13-24)14-25(15-22)21(30)9-17-5-3-2-4-6-17/h2-6,18-19,28H,7-15H2,1H3,(H,23,27) 1772.0;405.0;1324.0;1772.0;1201.0;1729.0;2167.0;970.0;1556.0;1439.0;1001.0;1539.0;1596.0;958.0;2167.0;1553.0;1158.0;796.0;405.0 2 55.0533:[c]([c])[c][C];60.0445:C([C])(=[N])[O];67.0542:[c]([c][c][c])[c];81.0705:[c]([c])c([c][c])[C];111.0476:[C]([C]C([N])=O)N=[C][C];139.0786:[C]1[C][C]([C]N1[C]2[C][N][C]2)[O];153.0915:[C]1[C][C]([C]N1C2([C])[C][N][C]2)[O];169.0828:[c]1[c][c][c]c([c]1)[C][C]N2[C][C]([C])[C]2;227.0924:[c]1[c][c][c]c([c]1)[C]C(N2[C][C]([C][N][C]=O)[C]2)=O;239.1239:[C]12[C][C]([C]N1C3([C]N([C]2)[C]=O)[C]N([C]3)[C]=O)[O];297.2027:[C]([C]C(N1[C][C]2[C][C]([C]N2C3([C]1)[C][N][C]3)[O])=O)N=C([C])[O];329.1971:[c]1[c][c][c]c([c]1)[C]C(N2[C]C3([C]N([C][C]([C])N3[C])C([C][C])=O)[C]2)=O;333.218:[c]([c])c([c])[C]C(N1[C]C2([C]N([C][C]3[C][C]([C]N32)[O])C([C][C])=O)[C]1)=O;349.2246:[C]([C][C]N1[C][C]2[C][C]([C]N2C3([C]1)[C]N([C]3)C([C][c][c])=O)[O])N=C([C])[O];357.2303:[c]1[c][c][c]c([c]1)[C]C(N2[C]C3([C]N([C][C]4[C][C]([C]N43)[O])[C][C][C][N])[C]2)=O;369.2314:[c]1[c][c][c]c([c]1)[C]C(N2[C]C3([C]N([C][C]([C])N3[C])[C][C][C]N=C([C])[O])[C]2)=O;370.2313:[c]1[c][c][c]c([c]1)[C]C(N2[C]C3([C]N([C][C]([C])N3[C])[C][C][C]N=C([C])[O])[C]2)=O;387.2419:[c]1[c][c][c]c([c]1)[C]C(N2[C]C([C][N][C][C][C]N=C([C])[O])([C]2)N3[C][C]([C][C]3)[O])=O;388.2426:[c]([c])c([c][c])[C]C(N1[C]C2([C]N([C][C]3[C][C]([C]N32)[O])[C][C][C]N=C([C])[O])[C]1)=O 414.22670543999993 CNP0016956 C22H30N4O4 55.0533:[C4H4+2H]+H+;60.0445:[C2H4NO+H]+H+;67.0542:[C5H5+H]+H+;81.0705:[C6H6+2H]+H+;111.0476:[C5H6N2O]+H+;139.0786:[C7H11N2O]+;153.0915:[C8H13N2O]+;169.0828:[C12H13N-2H]+;227.0924:[C13H13N2O2-2H]+;239.1239:[C11H15N3O3+H]+H+;297.2027:[C14H23N4O3+H]+H+;329.1971:[C19H24N3O2+2H]+H+;333.218:[C18H24N3O3+2H]+H+;349.2246:[C18H26N4O3+2H]+H+;357.2303:[C20H26N4O2+2H]+H+;369.2314:[C21H28N4O2]+H+;370.2313:[C21H28N4O2+H]+H+;387.2419:[C21H28N4O3+2H]+H+;388.2426:[C21H29N4O3+2H]+H+ UHFFFAOYSA AEBJQIDOMSCQHL 172.6276887631115 55.0533_13.5;60.0445_24.5;67.0542_13.5;81.0705_16.4;111.0476_21.6;139.0786_14.2;153.0915_13.2;169.0828_15.5;227.0924_20.9;239.1239_14.2;297.2027_20.0;329.1971_16.1;333.218_13.2;349.2246_58.0;357.2303_18.4;369.2314_135.3;370.2313_27.7;387.2419_151.5;388.2426_58.0 19 59 1369 1369_CNP0016956 0.6181094234787956 0.3127698845502206 InChI=1S/C22H30N4O4/c1-16(27)23-8-7-20(29)25-14-22(15-25)13-24(11-18-10-19(28)12-26(18)22)21(30)9-17-5-3-2-4-6-17/h2-6,18-19,28H,7-15H2,1H3,(H,23,27) 1772.0;405.0;1324.0;1772.0;1201.0;1729.0;2167.0;970.0;1556.0;1439.0;1001.0;1539.0;1596.0;958.0;2167.0;1158.0;796.0;405.0 2 55.0533:[c]([c])[c][C];60.0445:C([C])(=[N])[O];67.0542:[c]([c][c][c])[c];81.0705:[c]([c])c([c][c])[C];111.0476:[C]([C]C([N])=O)N=[C][C];139.0786:[C]1[C][C]([C]N1[C]2[C][N][C]2)[O];153.0915:[C]1[C][C]([C]N1C2([C])[C][N][C]2)[O];227.0924:[c]1[c][c][c]c([c]1)[C]C([N][C][C]2[C]N([C]2)[C]=O)=O;239.1239:[C]12[C][C]([C]N1C3([C]N([C]2)[C]=O)[C]N([C]3)[C]=O)[O];297.2027:[C]([C]C(N1[C]C2([C][N][C][C]3[C][C]([C]N32)[O])[C]1)=O)N=C([C])[O];329.1971:[c]1[c][c][c]c([c]1)[C]C(N2[C][C]([C])N([C])C3([C]2)[C]N([C]3)C([C][C])=O)=O;333.218:[c]([c])c([c])[C]C(N1[C][C]2[C][C]([C]N2C3([C]1)[C]N([C]3)C([C][C])=O)[O])=O;349.2246:[C]([C][C]N1[C]C2([C]N([C][C]3[C][C]([C]N32)[O])C([C][c][c])=O)[C]1)N=C([C])[O];357.2303:[c]1[c][c][c]c([c]1)[C]C(N2[C][C]3[C][C]([C]N3C4([C]2)[C]N([C]4)[C][C][C][N])[O])=O;369.2314:[c]1[c][c][c]c([c]1)[C]C(N2[C][C]([C])N([C])C3([C]2)[C]N([C]3)[C][C][C]N=C([C])[O])=O;370.2313:[c]1[c][c][c]c([c]1)[C]C(N2[C][C]([C])N([C])C3([C]2)[C]N([C]3)[C][C][C]N=C([C])[O])=O;387.2419:[c]1[c][c][c]c([c]1)[C]C([N][C]C2([C]N([C]2)[C][C][C]N=C([C])[O])N3[C][C]([C][C]3)[O])=O;388.2426:[c]([c])c([c][c])[C]C(N1[C][C]2[C][C]([C]N2C3([C]1)[C]N([C]3)[C][C][C]N=C([C])[O])[O])=O 414.22670544 CNP0120205 C22H30N4O4 55.0533:[C4H4+2H]+H+;60.0445:[C2H4NO+H]+H+;67.0542:[C5H5+H]+H+;81.0705:[C6H6+2H]+H+;111.0476:[C5H6N2O]+H+;139.0786:[C7H11N2O]+;153.0915:[C8H13N2O]+;227.0924:[C13H13N2O2-2H]+;239.1239:[C11H15N3O3+H]+H+;297.2027:[C14H23N4O3+H]+H+;329.1971:[C19H24N3O2+2H]+H+;333.218:[C18H24N3O3+2H]+H+;349.2246:[C18H26N4O3+2H]+H+;357.2303:[C20H26N4O2+2H]+H+;369.2314:[C21H28N4O2]+H+;370.2313:[C21H28N4O2+H]+H+;387.2419:[C21H28N4O3+2H]+H+;388.2426:[C21H29N4O3+2H]+H+ UHFFFAOYSA PUSMDMBPAHZMJH 170.50725866254243 55.0533_13.5;60.0445_24.5;67.0542_13.5;81.0705_16.4;111.0476_21.6;139.0786_14.2;153.0915_13.2;227.0924_20.9;239.1239_14.2;297.2027_20.0;329.1971_16.1;333.218_13.2;349.2246_58.0;357.2303_18.4;369.2314_135.3;370.2313_27.7;387.2419_151.5;388.2426_58.0 18 59 1369 1369_CNP0120205 0.6163328890968744 0.1573473047335001 InChI=1S/C32H30/c1(3-13-23-25-15-5-9-19-29(25)30-20-10-6-16-26(23)30)2-4-14-24-27-17-7-11-21-31(27)32-22-12-8-18-28(24)32/h5-12,15-24H,1-4,13-14H2 796.0;2020.0;1920.0;2020.0;1244.0;2120.0;1244.0;796.0;1244.0;1492.0 2 55.0533:[C]([C])[C][C];67.0542:[C]([C])[C][C][C];81.0705:[C]([C][C])[C][C][C];83.0852:[C]([C][C][C])[C][C];95.0856:[C]([C][C][C])[C][C][C];109.1016:[C]([C][C][C][C])[C][C][C];311.1886:[C]([C][C][C][C][c][c][c][c])[C][C][C]1c2[c][c][c][c]c2-c3[c][c][c][c]c13;313.205:[C]([C][C][C][C][c][c][c][c])[C][C][C]1c2[c][c][c][c]c2-c3[c][c][c][c]c13;314.2094:[C]([C][C][C][C][c][c][c][c])[C][C][C]1c2[c][c][c][c]c2-c3[c][c][c][c]c13;315.211:[C]([C][C][C][C][c][c][c][c])[C][C][C]1c2[c][c][c][c]c2-c3[c][c][c][c]c13 414.23475096 CNP0042310 C32H30 55.0533:[C4H8-H]+;67.0542:[C5H9-2H]+;81.0705:[C6H11-2H]+;83.0852:[C6H12-H]+;95.0856:[C7H13-2H]+;109.1016:[C8H14-H]+;311.1886:[C24H24-H]+;313.205:[C24H24]+H+;314.2094:[C24H24+H]+H+;315.211:[C24H24+2H]+H+ UHFFFAOYSA LOYXWOMINCEKDY 85.77826355190841 55.0533_13.5;67.0542_13.5;81.0705_16.4;83.0852_32.2;95.0856_35.4;109.1016_26.7;311.1886_25.1;313.205_580.1;314.2094_77.3;315.211_22.6 10 59 1369 1369_CNP0042310 0.5044162344366051 0.1157498456438555 InChI=1S/C22H30N4O4/c1-9-13-15-11(19(15,3)4)7-21(13,29)25(23-9)17(27)18(28)26-22(30)8-12-16(20(12,5)6)14(22)10(2)24-26/h11-16,29-30H,7-8H2,1-6H3 1144.0;796.0;796.0;696.0;1392.0;1013.0;1213.0;1001.0;1101.0;1449.0;1266.0;1164.0;865.0;2079.0 2 55.0533:[C]1[C][C]1[C];67.0542:[C]1[C]C1([C])[C];81.0705:[C]1([C])[C]C1([C])[C];83.0852:[C]1([C])[C]C1([C])[C];95.0856:[C]1([C])[C]([C])C1([C])[C];107.0849:[C]12[C][C][C][C]1C2([C])[C];109.1016:[C]12[C][C][C][C]1C2([C])[C];111.0476:C=1([C])[C]C([C])([N]N1)[O];139.0786:C=1([C])[C]2[C][C][C]C2([N]N1)[O];153.0915:[C]12[C]C([C][C]1C2([C])[C])([N][N])[O];167.0221:C=1([C])[C][C](N(C(C([N])=O)=O)N1)[O];215.0926:C=1([C])[C]2[C]3[C]([C][C]2N(C([C]=O)=O)N1)C3([C])[C];239.1239:[C]12[C]C([C][C]1C2([C])[C])(N(C(C([N][N])=O)=O)[N])[O];387.2419:C=1([C])[C]([C]2[C]C2([C])[C])C([C])(N(C(C([N]N=C([C])[C][C]3[C]([C])C3([C])[C])=O)=O)N1)[O] 414.22670543999993 CNP0399275 C22H30N4O4 55.0533:[C4H5+H]+H+;67.0542:[C5H8-H]+;81.0705:[C6H10-H]+;83.0852:[C6H10]+H+;95.0856:[C7H11]+;107.0849:[C8H10]+H+;109.1016:[C8H10+2H]+H+;111.0476:[C5H7N2O]+;139.0786:[C7H9N2O+H]+H+;153.0915:[C8H12N2O]+H+;167.0221:[C6H5N3O3]+;215.0926:[C12H13N2O2-2H]+;239.1239:[C10H12N4O3+2H]+H+;387.2419:[C21H29N4O3+H]+H+ UHFFFAOYSA IRCYFCMAOKHGHL 63.1013081701517 55.0533_13.5;67.0542_13.5;81.0705_16.4;83.0852_32.2;95.0856_35.4;107.0849_17.1;109.1016_26.7;111.0476_21.6;139.0786_14.2;153.0915_13.2;167.0221_58.0;215.0926_15.5;239.1239_14.2;387.2419_151.5 14 59 1369 1369_CNP0399275 0.4963012833691465 1.0 InChI=1S/C22H42O4/c1-6-11-12-17(7-2)13-18(8-3)15-22(10-5)16-19(9-4)20(25-26-22)14-21(23)24/h17-20H,6-16H2,1-5H3,(H,23,24) 796.0;348.0;796.0;942.0;796.0;808.0;696.0;842.0;1256.0;896.0;708.0;1042.0;796.0;348.0;896.0;1056.0;1056.0;1256.0;954.0;854.0;348.0;708.0;1256.0;594.0;494.0;494.0;708.0;808.0;808.0;896.0 2 55.0543:[C]([C])[C][C];57.0695:[C]([C])[C][C];83.0491:[C]([C])[C][C]([C])[O];83.085:[C]([C])[C][C][C][C];85.1013:[C]([C])[C][C][C][C];95.0854:[C]([C])[C][C][C][C][C];96.0895:[C]([C])[C]([C][C][C])[C];97.0646:[C]([C])[C]([C])[C]([C])[O];97.1014:[C]([C])[C]([C][C][C])[C];99.117:[C]([C])[C][C][C][C][C];101.0595:[C]([C])C([C])([C])O[O];102.0639:[C]([C])C([C])([C])O[O];109.1021:[C]([C])[C]([C])[C][C][C][C];111.0439:[C]([C])[C][C]([C][C]=O)[O];112.0468:[C]([C])[C][C]([C][C]=O)[O];113.1319:[C]([C])[C][C][C]([C][C])[C];115.0771:[C]([C])[C][C][C]C(=O)[O];123.1156:[C]([C])[C]([C])[C][C]([C][C])[C];129.0544:[C]([C])[C][C]([C]C(=O)[O])[O];130.0571:[C]([C])[C][C]([C]C(=O)[O])[O];131.0661:[C]([C])[C][C]([C]C(=O)[O])[O];147.0645:[C]([C])[C][C]([C]C(=O)[O])O[O];148.0674:[C]([C])[C][C]([C]C(=O)[O])O[O];185.1146:[C]([C])[C]1[C][C]([C][C])OO[C]1[C][C]=O;198.081:[C]([C])C1([C])[C][C]([C])[C]([C]C(=O)[O])OO1;227.1289:[C]([C])[C]1[C]C([C][C])([C][C])OO[C]1[C]C(=O)[O];241.1777:[C]([C])[C][C]C1([C][C])[C][C]([C][C])[C]([C][C]=O)OO1;268.2632:[C]([C])[C]([C][C][C])[C][C]([C][C])[C]C([C][C])([C][C][C][C])[O];309.2458:[C]([C])[C]([C])[C][C]([C][C])[C]C1([C][C])[C][C]([C][C])[C]([C][C]=O)OO1;324.228:[C]([C])[C]([C][C][C][C][C])[C]C1([C][C])[C][C]([C][C])[C]([C]C(=O)[O])OO1 370.308309824 CNP0175441 C22H42O4 55.0543:[C4H8-H]+;57.0695:[C4H9]+;83.0491:[C5H8O-H]+;83.085:[C6H12-H]+;85.1013:[C6H12]+H+;95.0854:[C7H13-2H]+;96.0895:[C7H14-2H]+;97.0646:[C6H11O-2H]+;97.1014:[C7H14-H]+;99.117:[C7H15]+;101.0595:[C5H9O2]+;102.0639:[C5H9O2]+H+;109.1021:[C8H15-2H]+;111.0439:[C6H8O2-H]+;112.0468:[C6H8O2]+;113.1319:[C8H17]+;115.0771:[C6H10O2]+H+;123.1156:[C9H17-2H]+;129.0544:[C6H10O3-H]+;130.0571:[C6H10O3]+;131.0661:[C6H10O3]+H+;147.0645:[C6H10O4]+H+;148.0674:[C6H10O4+H]+H+;185.1146:[C10H15O3+H]+H+;198.081:[C10H16O4-2H]+;227.1289:[C12H20O4-H]+;241.1777:[C14H23O3+H]+H+;268.2632:[C18H35O]+H+;309.2458:[C19H33O3]+;324.228:[C19H34O4-2H]+ UHFFFAOYSA JHXUIUBDCUTACR 218.47109327453467 55.0543_21.9;57.0695_32.7;83.0491_130.6;83.085_46.1;85.1013_53.8;95.0854_57.6;96.0895_17.7;97.0646_21.5;97.1014_27.3;99.117_17.7;101.0595_653.2;102.0639_23.1;109.1021_18.4;111.0439_422.7;112.0468_21.9;113.1319_26.1;115.0771_18.1;123.1156_25.4;129.0544_768.5;130.0571_38.4;131.0661_18.8;147.0645_806.9;148.0674_24.2;185.1146_20.4;198.081_22.3;227.1289_23.4;241.1777_23.8;268.2632_126.8;309.2458_30.7;324.228_73.0 30 107 1631 1631_CNP0175441 0.7724840748790786 0.9772515070659298 InChI=1S/C22H42O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(19-22(24)25)26-20(2)23/h21H,3-19H2,1-2H3,(H,24,25) 796.0;708.0;348.0;708.0;796.0;448.0;796.0;808.0;348.0;708.0;896.0;708.0;796.0;348.0;896.0;696.0;796.0;896.0;808.0;796.0;348.0;696.0;896.0;808.0 2 55.0543:[C]([C])[C][C];57.0695:[C]([C])[C][C];83.085:[C]([C])[C][C][C][C];85.1013:[C]([C])[C][C][C][C];96.0895:[C]([C])[C][C][C][C][C];97.1014:[C]([C])[C][C][C][C][C];99.117:[C]([C])[C][C][C][C][C];101.0595:[C]([C])[C]OC([C])=O;102.0639:[C]([C])[C]OC([C])=O;111.0439:[C]([C])[C]([C])OC([C])=O;112.0468:[C]([C])[C]([C])OC([C])=O;113.1319:[C]([C])[C][C][C][C][C][C];115.0771:[C]([C])[C][C]OC([C])=O;129.0544:[C]([C])[C][C]([C]C(=O)[O])[O];130.0571:[C]([C])[C][C]([C]C(=O)[O])[O];131.0661:[C]([C])[C][C]([C]C(=O)[O])[O];147.0645:C([C])(=O)O[C]([C])[C]C(=O)[O];185.1146:[C]([C])[C][C][C][C][C][C]([C]C(=O)[O])[O];198.081:[C]([C])[C][C][C][C][C]([C]C(=O)[O])O[C]=O;227.1289:[C]([C])[C][C][C][C][C][C][C]([C]C(=O)[O])O[C]=O;241.1777:[C]([C])[C][C][C][C][C][C][C][C][C][C]([C]C(=O)[O])[O];268.2632:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O];309.2458:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C]([C][C]=O)OC([C])=O;324.228:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C]([C]C(=O)[O])O[C]=O 370.308309824 CNP0368273 C22H42O4 55.0543:[C4H8-H]+;57.0695:[C4H9]+;83.085:[C6H12-H]+;85.1013:[C6H13]+;96.0895:[C7H14-2H]+;97.1014:[C7H14-H]+;99.117:[C7H15]+;101.0595:[C5H8O2]+H+;102.0639:[C5H8O2+H]+H+;111.0439:[C6H9O2-2H]+;112.0468:[C6H9O2-H]+;113.1319:[C8H17]+;115.0771:[C6H10O2]+H+;129.0544:[C6H10O3-H]+;130.0571:[C6H10O3]+;131.0661:[C6H10O3]+H+;147.0645:[C6H9O4+H]+H+;185.1146:[C10H18O3-H]+;198.081:[C10H16O4-2H]+;227.1289:[C12H20O4-H]+;241.1777:[C14H26O3-H]+;268.2632:[C18H36O]+;309.2458:[C19H33O3]+;324.228:[C19H34O4-2H]+ UHFFFAOYSA SELBZODRWLCDNA 213.50120515288032 55.0543_21.9;57.0695_32.7;83.085_46.1;85.1013_53.8;96.0895_17.7;97.1014_27.3;99.117_17.7;101.0595_653.2;102.0639_23.1;111.0439_422.7;112.0468_21.9;113.1319_26.1;115.0771_18.1;129.0544_768.5;130.0571_38.4;131.0661_18.8;147.0645_806.9;185.1146_20.4;198.081_22.3;227.1289_23.4;241.1777_23.8;268.2632_126.8;309.2458_30.7;324.228_73.0 24 107 1631 1631_CNP0368273 1.0 0.970004779881646 InChI=1S/C22H42O4/c1-7-11-12-17(5)13-18(8-2)15-22(10-4)16-19(9-3)20(25-26-22)14-21(23)24-6/h17-20H,7-16H2,1-6H3 796.0;348.0;1244.0;1042.0;796.0;808.0;348.0;494.0;1256.0;708.0;896.0;1042.0;796.0;348.0;896.0;1056.0;1056.0;1256.0;954.0;854.0;696.0;1054.0;1256.0;842.0;842.0;942.0;1156.0;1256.0;808.0;896.0 2 55.0543:[C]([C])[C][C];57.0695:[C]([C])[C][C];83.0491:[C]([C])C([C])([C])[O];83.085:[C]([C])[C][C]([C])[C];85.1013:[C]([C])[C][C][C][C];95.0854:[C]([C])[C][C][C][C][C];96.0895:[C]([C])[C][C][C]([C])[C];97.0646:[C]([C])[C]([C])[C]([C])[O];97.1014:[C]([C])[C][C][C]([C])[C];99.117:[C]([C])[C][C][C]([C])[C];101.0595:[C]([C])C([C])([C])O[O];102.0639:[C]([C])C([C])([C])O[O];109.1021:[C]([C])[C]([C])[C][C][C][C];111.0439:[C]([C])[C][C]([C][C]=O)[O];112.0468:[C]([C])[C][C]([C][C]=O)[O];113.1319:[C]([C])[C][C][C]([C])[C][C];115.0771:[C]([C])[C][C]([C][C]=O)[O];123.1156:[C]([C])[C]([C])[C][C]([C][C])[C];129.0544:[C]([C])[C]([C]C(=O)O[C])[O];130.0571:[C]([C])[C]([C]C(=O)O[C])[O];131.0661:[C]([C])[C]([C]C(=O)O[C])[O];147.0645:[C]([C])[C]([C]C(=O)O[C])O[O];148.0674:[C]([C])[C]([C]C(=O)O[C])O[O];185.1146:[C]([C])[C]1[C][C]([C][C])OO[C]1[C][C]=O;198.081:[C]([C])[C]1[C][C]([C])[C]([C]C(=O)O[C])OO1;227.1289:[C]([C])[C]([C])[C][C]([C][C])OO[C][C]C(=O)O[C];241.1777:[C]([C])[C][C]C1([C][C])[C][C]([C][C])[C]([C][C]=O)OO1;268.2632:[C]([C])[C][C][C]([C])[C][C]([C][C])[C]C([C][C])([C][C][C][C])[O];309.2458:[C]([C])[C]([C][C]([C])[C][C])[C]C1([C][C])[C][C]([C][C])[C]([C][C]=O)OO1;324.228:[C]([C])[C]1[C]C([C][C])([C][C][C][C]([C])[C][C][C])OO[C]1[C]C(=O)O[C] 370.308309824 CNP0200441 C22H42O4 55.0543:[C4H8-H]+;57.0695:[C4H9]+;83.0491:[C5H9O-2H]+;83.085:[C6H12-H]+;85.1013:[C6H13]+;95.0854:[C7H13-2H]+;96.0895:[C7H14-2H]+;97.0646:[C6H11O-2H]+;97.1014:[C7H14-H]+;99.117:[C7H15]+;101.0595:[C5H9O2]+;102.0639:[C5H9O2]+H+;109.1021:[C8H15-2H]+;111.0439:[C6H8O2-H]+;112.0468:[C6H8O2]+;113.1319:[C8H16]+H+;115.0771:[C6H8O2+2H]+H+;123.1156:[C9H17-2H]+;129.0544:[C6H9O3]+;130.0571:[C6H9O3]+H+;131.0661:[C6H9O3+H]+H+;147.0645:[C6H9O4+H]+H+;148.0674:[C6H9O4+2H]+H+;185.1146:[C10H15O3+H]+H+;198.081:[C10H16O4-2H]+;227.1289:[C12H21O4-2H]+;241.1777:[C14H23O3+H]+H+;268.2632:[C18H36O]+;309.2458:[C19H33O3]+;324.228:[C19H34O4-2H]+ UHFFFAOYSA JVFCDVVUSGATTM 211.9180047422676 55.0543_21.9;57.0695_32.7;83.0491_130.6;83.085_46.1;85.1013_53.8;95.0854_57.6;96.0895_17.7;97.0646_21.5;97.1014_27.3;99.117_17.7;101.0595_653.2;102.0639_23.1;109.1021_18.4;111.0439_422.7;112.0468_21.9;113.1319_26.1;115.0771_18.1;123.1156_25.4;129.0544_768.5;130.0571_38.4;131.0661_18.8;147.0645_806.9;148.0674_24.2;185.1146_20.4;198.081_22.3;227.1289_23.4;241.1777_23.8;268.2632_126.8;309.2458_30.7;324.228_73.0 30 107 1631 1631_CNP0200441 0.7869241106110978 0.9266323324566622 InChI=1S/C22H42O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(22(24)25-3)26-20(2)23/h21H,4-19H2,1-3H3 796.0;708.0;348.0;708.0;796.0;448.0;796.0;808.0;348.0;708.0;896.0;708.0;796.0;348.0;896.0;696.0;796.0;808.0;896.0;348.0;696.0;896.0;808.0 2 55.0543:[C]([C])[C][C];57.0695:[C]([C])[C][C];83.085:[C]([C])[C][C][C][C];85.1013:[C]([C])[C][C][C][C];96.0895:[C]([C])[C][C][C][C][C];97.1014:[C]([C])[C][C][C][C][C];99.117:[C]([C])[C][C][C][C][C];101.0595:[C]([C])[C]OC([C])=O;102.0639:[C]([C])[C]OC([C])=O;112.0468:[C]([C])[C][C]OC([C])=O;113.1319:[C]([C])[C][C][C][C][C][C];115.0771:[C]([C])[C][C]OC([C])=O;129.0544:[C]([C])[C][C](C(=O)O[C])[O];130.0571:[C]([C])[C][C](C(=O)O[C])[O];131.0661:[C]([C])[C][C](C(=O)O[C])[O];147.0645:C([C])(=O)O[C]([C])C(=O)O[C];185.1146:[C]([C])[C][C][C][C][C][C](C(=O)O[C])[O];198.081:[C]([C])[C][C][C][C][C](C(=O)O[C])O[C]=O;227.1289:[C]([C])[C][C][C][C][C][C][C](C(=O)O[C])O[C]=O;241.1777:[C]([C])[C][C][C][C][C][C][C][C][C][C](C(=O)O[C])[O];268.2632:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O];309.2458:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C]([C]=O)OC([C])=O;324.228:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C](C(=O)O[C])O[C]=O 370.308309824 CNP0127477 C22H42O4 55.0543:[C4H8-H]+;57.0695:[C4H9]+;83.085:[C6H12-H]+;85.1013:[C6H13]+;96.0895:[C7H14-2H]+;97.1014:[C7H14-H]+;99.117:[C7H15]+;101.0595:[C5H8O2]+H+;102.0639:[C5H8O2+H]+H+;112.0468:[C6H10O2-2H]+;113.1319:[C8H17]+;115.0771:[C6H10O2]+H+;129.0544:[C6H10O3-H]+;130.0571:[C6H10O3]+;131.0661:[C6H10O3]+H+;147.0645:[C6H9O4+H]+H+;185.1146:[C10H18O3-H]+;198.081:[C10H16O4-2H]+;227.1289:[C12H20O4-H]+;241.1777:[C14H26O3-H]+;268.2632:[C18H36O]+;309.2458:[C19H33O3]+;324.228:[C19H34O4-2H]+ UHFFFAOYSA MSCCWJOOROLFCG 202.44237873533908 55.0543_21.9;57.0695_32.7;83.085_46.1;85.1013_53.8;96.0895_17.7;97.1014_27.3;99.117_17.7;101.0595_653.2;102.0639_23.1;112.0468_21.9;113.1319_26.1;115.0771_18.1;129.0544_768.5;130.0571_38.4;131.0661_18.8;147.0645_806.9;185.1146_20.4;198.081_22.3;227.1289_23.4;241.1777_23.8;268.2632_126.8;309.2458_30.7;324.228_73.0 23 107 1631 1631_CNP0127477 0.9643678166965792 0.8524520583955828 InChI=1S/C22H42O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20(23)17-24-18-21-19-25-22(2,3)26-21/h14-15,20-21,23H,4-13,16-19H2,1-3H3 696.0;348.0;796.0;796.0;696.0;808.0;348.0;796.0;696.0;708.0;796.0;696.0;348.0;896.0;348.0;348.0;796.0;896.0;348.0;360.0;796.0;796.0;460.0;360.0;1068.0;1068.0;1256.0;972.0;896.0 2 55.0543:[C]([C])[C]=[C];57.0695:[C]([C])[C][C];83.0491:[C]([C])=[C][C][C][O];83.085:[C]([C])[C][C][C]=[C];85.1013:[C]([C])[C][C][C][C];95.0854:[C]([C])[C][C][C][C]=[C];96.0895:[C]([C])[C][C][C][C]=[C];97.0646:[C]([C])[C]=[C][C][C][O];97.1014:[C]([C])[C][C][C][C]=[C];99.117:[C]([C])[C][C][C][C][C];101.0595:[C]1[C]OC([C])([C])O1;102.0639:[C]1[C]OC([C])([C])O1;109.1021:[C]([C])[C][C][C][C][C]=[C];112.0468:[C](=[C])[C][C]([C]O[C])[O];113.1319:[C]([C])[C][C][C][C][C][C];115.0771:[C]1([C])[C]OC([C])([C])O1;123.1156:[C]([C])[C][C][C][C][C][C]=[C];129.0544:[C]1([C]O[C])[C]O[C]([C])O1;130.0571:[C]1([C][O])[C]OC([C])([C])O1;131.0661:[C]1([C][O])[C]OC([C])([C])O1;147.0645:[C]([C])([C]O[C][C]([C][O])[O])[O];148.0674:[C]([C])([C]O[C][C]([C][O])[O])[O];162.1359:[C]([C])([C]O[C][C]O[C]([C])[C])[O];185.1146:[C]([C])[C][C]O[C][C]1[C]OC([C])([C])O1;198.081:[C](=[C])[C][C]([C]O[C][C]1[C]O[C]([C])O1)[O];227.1289:[C]([C])[C]=[C][C][C]([C]O[C][C]1[C]O[C]([C])O1)[O];241.1777:[C]([C])[C][C]=[C][C][C][C]O[C][C]1[C]OC([C])([C])O1;309.2458:[C]([C])[C][C][C][C][C][C][C]=[C][C][C][C]O[C][C]1[C]OC([C])([C])O1;324.228:[C]([C])[C][C][C][C][C][C][C][C]=[C][C][C]([C]O[C][C]1[C]O[C]([C])O1)[O] 370.308309824 CNP0225009 C22H42O4 55.0543:[C4H6]+H+;57.0695:[C4H9]+;83.0491:[C5H8O-H]+;83.085:[C6H10]+H+;85.1013:[C6H13]+;95.0854:[C7H12-H]+;96.0895:[C7H12]+;97.0646:[C6H10O-H]+;97.1014:[C7H12]+H+;99.117:[C7H15]+;101.0595:[C5H9O2]+;102.0639:[C5H9O2]+H+;109.1021:[C8H14-H]+;112.0468:[C6H10O2-2H]+;113.1319:[C8H17]+;115.0771:[C6H11O2]+;123.1156:[C9H16-H]+;129.0544:[C6H10O3-H]+;130.0571:[C6H11O3-H]+;131.0661:[C6H11O3]+;147.0645:[C6H11O4]+;148.0674:[C6H11O4]+H+;162.1359:[C8H15O3+2H]+H+;185.1146:[C10H16O3]+H+;198.081:[C10H16O4-2H]+;227.1289:[C12H20O4-H]+;241.1777:[C14H23O3+H]+H+;309.2458:[C19H33O3]+;324.228:[C19H34O4-2H]+ UHFFFAOYSA OIDMHVREMLCFQV 186.23613316181044 55.0543_21.9;57.0695_32.7;83.0491_130.6;83.085_46.1;85.1013_53.8;95.0854_57.6;96.0895_17.7;97.0646_21.5;97.1014_27.3;99.117_17.7;101.0595_653.2;102.0639_23.1;109.1021_18.4;112.0468_21.9;113.1319_26.1;115.0771_18.1;123.1156_25.4;129.0544_768.5;130.0571_38.4;131.0661_18.8;147.0645_806.9;148.0674_24.2;162.1359_15.8;185.1146_20.4;198.081_22.3;227.1289_23.4;241.1777_23.8;309.2458_30.7;324.228_73.0 29 107 1631 1631_CNP0225009 0.6684878139204102 0.8502250879933965 InChI=1S/C22H42O4/c1-3-4-5-6-9-12-15-20(2)16-13-10-7-8-11-14-17-22(25)26-19-21(24)18-23/h16,21,23-24H,3-15,17-19H2,1-2H3 696.0;348.0;808.0;696.0;796.0;348.0;796.0;696.0;696.0;808.0;696.0;348.0;896.0;696.0;796.0;796.0;896.0;348.0;696.0;796.0;696.0;696.0;796.0;348.0;348.0;1291.0;696.0 2 55.0543:[C]([C])=[C][C];57.0695:[C]([C])[C][C];83.0491:[C]([C])[C][C][C]=O;83.085:[C]([C])[C][C]=[C][C];85.1013:[C]([C])[C][C][C][C];95.0854:[C]([C])[C][C]C([C])=[C];96.0895:[C]([C])[C][C]C([C])=[C];97.0646:[C]([C])[C][C][C][C]=O;97.1014:[C]([C])[C][C]C([C])=[C];99.117:[C]([C])[C][C][C][C][C];101.0595:[C]([C])[C]C(=O)O[C];102.0639:[C]([C])[C]C(=O)O[C];109.1021:[C]([C])[C][C][C]C([C])=[C];112.0468:[C]([C])[C][C]C(=O)O[C];113.1319:[C]([C])[C][C][C][C][C][C];115.0771:[C]([C])[C][C]C(=O)O[C];123.1156:[C]([C])[C][C][C][C]C([C])=[C];129.0544:[C]([C])[C]C(=O)O[C][C][O];130.0571:[C]([C])[C]C(=O)O[C][C][O];131.0661:[C]([C])[C]C(=O)O[C][C][O];147.0645:[C]([C])C(=O)O[C][C]([C][O])[O];148.0674:[C]([C])C(=O)O[C][C]([C][O])[O];162.1359:[C]([C])[C][C][C]O[C][C]([C][O])[O];185.1146:[C]([C][C][C])[C][C][C]C(=O)O[C][C][O];241.1777:[C]([C][C][C][C]=C([C])[C])[C][C][C]C(=O)O[C][C][O];309.2458:[C]([C])[C][C][C][C]C([C])=[C][C][C][C][C][C][C][C]C(=O)O[C][C][O];324.228:[C]([C])[C][C][C][C][C]=[C][C][C][C][C][C][C][C]C(=O)O[C][C]([C][O])[O] 370.308309824 CNP0339158 C22H42O4 55.0543:[C4H6]+H+;57.0695:[C4H9]+;83.0491:[C5H8O-H]+;83.085:[C6H10]+H+;85.1013:[C6H13]+;95.0854:[C7H12-H]+;96.0895:[C7H12]+;97.0646:[C6H10O-H]+;97.1014:[C7H12]+H+;99.117:[C7H15]+;101.0595:[C5H8O2]+H+;102.0639:[C5H8O2+H]+H+;109.1021:[C8H14-H]+;112.0468:[C6H10O2-2H]+;113.1319:[C8H17]+;115.0771:[C6H10O2]+H+;123.1156:[C9H16-H]+;129.0544:[C6H9O3]+;130.0571:[C6H9O3]+H+;131.0661:[C6H9O3+H]+H+;147.0645:[C6H11O4]+;148.0674:[C6H11O4]+H+;162.1359:[C8H15O3+2H]+H+;185.1146:[C10H17O3]+;241.1777:[C14H23O3+H]+H+;309.2458:[C19H33O3]+;324.228:[C19H34O4-2H]+ UHFFFAOYSA NVYGLIYHVMMTJQ 185.7496045033548 55.0543_21.9;57.0695_32.7;83.0491_130.6;83.085_46.1;85.1013_53.8;95.0854_57.6;96.0895_17.7;97.0646_21.5;97.1014_27.3;99.117_17.7;101.0595_653.2;102.0639_23.1;109.1021_18.4;112.0468_21.9;113.1319_26.1;115.0771_18.1;123.1156_25.4;129.0544_768.5;130.0571_38.4;131.0661_18.8;147.0645_806.9;148.0674_24.2;162.1359_15.8;185.1146_20.4;241.1777_23.8;309.2458_30.7;324.228_73.0 27 107 1631 1631_CNP0339158 0.8721654409618691 0.8101701410501198 InChI=1S/C22H42O4/c1-3-5-7-9-11-15-19-25-21(23)17-13-14-18-22(24)26-20-16-12-10-8-6-4-2/h3-20H2,1-2H3 796.0;820.0;348.0;920.0;796.0;808.0;796.0;920.0;360.0;348.0;908.0;1291.0;808.0;348.0;896.0;696.0;796.0;820.0;720.0;708.0;360.0;696.0;896.0;720.0 2 55.0543:[C]([C])[C][C];57.0695:[C]([C])[C][C];83.0491:[C]([C][C])[C][C]=O;83.085:[C]([C])[C][C][C][C];85.1013:[C]([C])[C][C][C][C];96.0895:[C]([C])[C][C][C][C][C];97.1014:[C]([C])[C][C][C][C][C];99.117:[C]([C])[C][C][C][C][C];101.0595:[C]([C])[C][C]O[C]=O;102.0639:[C]([C])[C][C]O[C]=O;111.0439:[C]([C][C][C]=O)[C][C]=O;112.0468:[C]([C][C][C]=O)[C][C]=O;113.1319:[C]([C])[C][C][C][C][C][C];115.0771:[C]([C])[C][C][C]O[C]=O;129.0544:[C]([C][C]C(=O)[O])[C][C]=O;130.0571:[C]([C][C]C(=O)[O])[C][C]=O;131.0661:[C]([C][C]C(=O)[O])[C][C]=O;147.0645:[C]([C][C]C(=O)[O])[C]C(=O)[O];185.1146:[C]([C])[C][C]OC([C][C][C][C][C]=O)=O;198.081:[C]([C][C]C(=O)O[C][C][C])[C]C(=O)O[C];227.1289:[C]([C])[C][C][C]OC([C][C][C][C]C(=O)O[C])=O;241.1777:[C]([C])[C][C][C][C][C][C]OC([C][C][C][C][C]=O)=O;309.2458:[C]([C])[C][C][C][C][C][C]OC([C][C][C][C][C]O[C][C][C][C][C])=O;324.228:[C]([C])[C][C][C][C][C]OC([C][C][C][C]C(=O)O[C][C][C][C][C][C])=O 370.308309824 CNP0343302 C22H42O4 55.0543:[C4H8-H]+;57.0695:[C4H9]+;83.0491:[C5H8O-H]+;83.085:[C6H12-H]+;85.1013:[C6H13]+;96.0895:[C7H14-2H]+;97.1014:[C7H14-H]+;99.117:[C7H15]+;101.0595:[C5H8O2]+H+;102.0639:[C5H8O2+H]+H+;111.0439:[C6H8O2-H]+;112.0468:[C6H8O2]+;113.1319:[C8H17]+;115.0771:[C6H10O2]+H+;129.0544:[C6H8O3]+H+;130.0571:[C6H8O3+H]+H+;131.0661:[C6H8O3+2H]+H+;147.0645:[C6H8O4+2H]+H+;185.1146:[C10H16O3]+H+;198.081:[C10H16O4-2H]+;227.1289:[C12H20O4-H]+;241.1777:[C14H25O3]+;309.2458:[C19H35O3-2H]+;324.228:[C19H34O4-2H]+ UHFFFAOYSA NEHDRDVHPTWWFG 176.99875645360362 55.0543_21.9;57.0695_32.7;83.0491_130.6;83.085_46.1;85.1013_53.8;96.0895_17.7;97.1014_27.3;99.117_17.7;101.0595_653.2;102.0639_23.1;111.0439_422.7;112.0468_21.9;113.1319_26.1;115.0771_18.1;129.0544_768.5;130.0571_38.4;131.0661_18.8;147.0645_806.9;185.1146_20.4;198.081_22.3;227.1289_23.4;241.1777_23.8;309.2458_30.7;324.228_73.0 24 107 1631 1631_CNP0343302 0.9928405398730417 0.8060635999647771 InChI=1S/C22H42O4/c1-5-9-13-19(7-3)17-25-21(23)15-11-12-16-22(24)26-18-20(8-4)14-10-6-2/h19-20H,5-18H2,1-4H3 796.0;820.0;348.0;920.0;796.0;808.0;796.0;920.0;360.0;696.0;908.0;1291.0;808.0;348.0;896.0;696.0;796.0;820.0;720.0;708.0;360.0;696.0;908.0;720.0 2 55.0543:[C]([C])[C][C];57.0695:[C]([C])[C][C];83.0491:[C]([C][C])[C][C]=O;83.085:[C]([C])[C][C][C][C];85.1013:[C]([C])[C][C][C][C];96.0895:[C]([C])[C]([C][C][C])[C];97.1014:[C]([C])[C]([C][C][C])[C];99.117:[C]([C])[C][C][C][C][C];101.0595:[C]([C])[C]C(=O)O[C];102.0639:[C]([C])[C]C(=O)O[C];111.0439:[C]([C][C][C]=O)[C][C]=O;112.0468:[C]([C][C][C]=O)[C][C]=O;113.1319:[C]([C])[C][C][C]([C][C])[C];115.0771:[C]([C])[C]([C])[C]O[C]=O;129.0544:[C]([C][C]C(=O)[O])[C][C]=O;130.0571:[C]([C][C]C(=O)[O])[C][C]=O;131.0661:[C]([C][C]C(=O)[O])[C][C]=O;147.0645:[C]([C][C]C(=O)[O])[C]C(=O)[O];185.1146:[C]([C])[C][C]OC([C][C][C][C][C]=O)=O;198.081:[C]([C])[C][C]OC([C][C][C][C]C(=O)[O])=O;227.1289:[C]([C])[C]([C])[C]OC([C][C][C][C]C(=O)O[C])=O;241.1777:[C]([C])[C][C][C]([C][C])[C]OC([C][C][C][C][C]=O)=O;309.2458:[C]([C])[C][C][C]([C][C])[C]OC([C][C][C][C][C]O[C][C]([C][C])[C])=O;324.228:[C]([C])[C]([C][C][C])[C]OC([C][C][C][C]C(=O)O[C][C]([C][C])[C][C])=O 370.308309824 CNP0163215 C22H42O4 55.0543:[C4H8-H]+;57.0695:[C4H9]+;83.0491:[C5H8O-H]+;83.085:[C6H12-H]+;85.1013:[C6H12]+H+;96.0895:[C7H14-2H]+;97.1014:[C7H14-H]+;99.117:[C7H15]+;101.0595:[C5H8O2]+H+;102.0639:[C5H8O2+H]+H+;111.0439:[C6H8O2-H]+;112.0468:[C6H8O2]+;113.1319:[C8H17]+;115.0771:[C6H10O2]+H+;129.0544:[C6H8O3]+H+;130.0571:[C6H8O3+H]+H+;131.0661:[C6H8O3+2H]+H+;147.0645:[C6H8O4+2H]+H+;185.1146:[C10H16O3]+H+;198.081:[C10H16O4-2H]+;227.1289:[C12H20O4-H]+;241.1777:[C14H25O3]+;309.2458:[C19H35O3-2H]+;324.228:[C19H34O4-2H]+ UHFFFAOYSA SAOKZLXYCUGLFA 176.101595933112 55.0543_21.9;57.0695_32.7;83.0491_130.6;83.085_46.1;85.1013_53.8;96.0895_17.7;97.1014_27.3;99.117_17.7;101.0595_653.2;102.0639_23.1;111.0439_422.7;112.0468_21.9;113.1319_26.1;115.0771_18.1;129.0544_768.5;130.0571_38.4;131.0661_18.8;147.0645_806.9;185.1146_20.4;198.081_22.3;227.1289_23.4;241.1777_23.8;309.2458_30.7;324.228_73.0 24 107 1631 1631_CNP0163215 0.9420916678225875 0.6824705612317227 InChI=1S/C22H42O4/c1-19(2)13-7-5-11-17-25-21(23)15-9-10-16-22(24)26-18-12-6-8-14-20(3)4/h19-20H,5-18H2,1-4H3 796.0;820.0;348.0;920.0;796.0;808.0;796.0;920.0;360.0;348.0;908.0;1291.0;808.0;348.0;696.0;796.0;820.0;720.0;708.0;360.0;696.0;896.0;720.0 2 55.0543:[C]([C])[C][C];57.0695:[C]([C])([C])[C];83.0491:[C]([C][C])[C][C]=O;83.085:[C]([C][C])[C][C][C];85.1013:[C]([C])[C][C]([C])[C];96.0895:[C]([C][C][C])[C][C][C];97.1014:[C]([C][C][C])[C][C][C];99.117:[C]([C][C])[C][C]([C])[C];101.0595:[C]([C])[C]OC([C])=O;102.0639:[C]([C])[C]OC([C])=O;111.0439:[C]([C][C][C]=O)[C][C]=O;112.0468:[C]([C][C][C]=O)[C][C]=O;113.1319:[C]([C][C][C])[C][C]([C])[C];115.0771:[C]([C])[C]OC([C][C])=O;129.0544:[C]([C][C]C(=O)[O])[C][C]=O;130.0571:[C]([C][C]C(=O)[O])[C][C]=O;131.0661:[C]([C][C]C(=O)[O])[C][C]=O;147.0645:[C]([C][C]C(=O)[O])[C]C(=O)[O];185.1146:[C][C][C][C]OC([C][C][C][C][C]=O)=O;198.081:[C]([C][C]C(=O)O[C][C][C])[C]C(=O)O[C];227.1289:[C]([C][C]C(=O)O[C][C][C])[C]C(=O)O[C][C][C];241.1777:[C]([C][C][C]OC([C][C][C][C][C]=O)=O)[C][C]([C])[C];309.2458:[C]([C][C][C]O[C][C][C][C][C]C(=O)O[C][C][C][C][C][C]([C])[C])[C] 370.308309824 CNP0341571 C22H42O4 55.0543:[C4H8-H]+;57.0695:[C4H9]+;83.0491:[C5H8O-H]+;83.085:[C6H12-H]+;85.1013:[C6H13]+;96.0895:[C7H14-2H]+;97.1014:[C7H14-H]+;99.117:[C7H15]+;101.0595:[C5H8O2]+H+;102.0639:[C5H8O2+H]+H+;111.0439:[C6H8O2-H]+;112.0468:[C6H8O2]+;113.1319:[C8H17]+;115.0771:[C6H10O2]+H+;129.0544:[C6H8O3]+H+;130.0571:[C6H8O3+H]+H+;131.0661:[C6H8O3+2H]+H+;147.0645:[C6H8O4+2H]+H+;185.1146:[C10H16O3]+H+;198.081:[C10H16O4-2H]+;227.1289:[C12H20O4-H]+;241.1777:[C14H25O3]+;309.2458:[C19H35O3-2H]+ UHFFFAOYSA CJFLBOQMPJCWLR 149.1000896399797 55.0543_21.9;57.0695_32.7;83.0491_130.6;83.085_46.1;85.1013_53.8;96.0895_17.7;97.1014_27.3;99.117_17.7;101.0595_653.2;102.0639_23.1;111.0439_422.7;112.0468_21.9;113.1319_26.1;115.0771_18.1;129.0544_768.5;130.0571_38.4;131.0661_18.8;147.0645_806.9;185.1146_20.4;198.081_22.3;227.1289_23.4;241.1777_23.8;309.2458_30.7 23 107 1631 1631_CNP0341571 0.9250375803280726 0.3719428948072722 InChI=1S/C22H42O4/c1-21(23)26-20-18-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-19-22(24)25/h2-20H2,1H3,(H,24,25) 696.0;696.0;708.0;696.0;696.0;708.0;896.0;796.0;708.0;696.0;696.0;348.0;348.0;896.0;896.0;696.0;348.0;896.0 2 55.0543:[C]([C])[C][C];57.0695:[C]([C])[C][C];83.0491:[C]([C])[C][C][C]=O;83.085:[C]([C])[C][C][C][C];85.1013:[C]([C])[C][C][C][C];95.0854:[C]([C])[C][C][C][C][C];96.0895:[C]([C])[C][C][C][C][C];97.0646:[C]([C])[C][C][C][C]=O;97.1014:[C]([C])[C][C][C][C][C];99.117:[C]([C])[C][C][C][C][C];101.0595:[C]([C])[C][C]C(=O)[O];102.0639:[C]([C])[C][C]C(=O)[O];109.1021:[C]([C])[C][C][C][C][C][C];112.0468:[C]([C])[C][C][C]O[C]=O;113.1319:[C]([C])[C][C][C][C][C][C];115.0771:[C]([C])[C][C][C]C(=O)[O];123.1156:[C]([C])[C][C][C][C][C][C][C];268.2632:[C]([C][C][C][C][C][C][C][C][C][C][O])[C][C][C][C][C][C][C] 370.30830982399993 CNP0381051 C22H42O4 55.0543:[C4H7]+;57.0695:[C4H8]+H+;83.0491:[C5H7O]+;83.085:[C6H11]+;85.1013:[C6H12]+H+;95.0854:[C7H13-2H]+;96.0895:[C7H13-H]+;97.0646:[C6H9O]+;97.1014:[C7H13]+;99.117:[C7H14]+H+;101.0595:[C5H9O2]+;102.0639:[C5H9O2]+H+;109.1021:[C8H15-2H]+;112.0468:[C6H10O2-2H]+;113.1319:[C8H16]+H+;115.0771:[C6H11O2]+;123.1156:[C9H17-2H]+;268.2632:[C18H36O]+ UHFFFAOYSA GPANAUSFGYALCH 81.25877086424 55.0543_21.9;57.0695_32.7;83.0491_130.6;83.085_46.1;85.1013_53.8;95.0854_57.6;96.0895_17.7;97.0646_21.5;97.1014_27.3;99.117_17.7;101.0595_653.2;102.0639_23.1;109.1021_18.4;112.0468_21.9;113.1319_26.1;115.0771_18.1;123.1156_25.4;268.2632_126.8 18 107 1631 1631_CNP0381051 0.8775787791368749 0.3476724970681292 InChI=1S/C22H42O4/c23-21(24)19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22(25)26/h1-20H2,(H,23,24)(H,25,26) 696.0;696.0;708.0;696.0;696.0;908.0;896.0;796.0;708.0;696.0;696.0;348.0;348.0;896.0;696.0;348.0;896.0 2 55.0543:[C]([C])[C][C];57.0695:[C]([C])[C][C];83.0491:[C]([C])[C][C][C]=O;83.085:[C]([C])[C][C][C][C];85.1013:[C]([C])[C][C][C][C];95.0854:[C]([C])[C][C][C][C][C];96.0895:[C]([C])[C][C][C][C][C];97.0646:[C]([C])[C][C][C][C]=O;97.1014:[C]([C])[C][C][C][C][C];99.117:[C]([C])[C][C][C][C][C];101.0595:[C]([C])[C][C]C(=O)[O];102.0639:[C]([C])[C][C]C(=O)[O];109.1021:[C]([C])[C][C][C][C][C][C];113.1319:[C]([C])[C][C][C][C][C][C];115.0771:[C]([C])[C][C][C]C(=O)[O];123.1156:[C]([C])[C][C][C][C][C][C][C];268.2632:[C]([C][C][C][C][C][C][C])[C][C][C][C][C][C][C][C][C][C]=O 370.30830982399993 CNP0104073 C22H42O4 55.0543:[C4H7]+;57.0695:[C4H8]+H+;83.0491:[C5H7O]+;83.085:[C6H11]+;85.1013:[C6H12]+H+;95.0854:[C7H13-2H]+;96.0895:[C7H13-H]+;97.0646:[C6H9O]+;97.1014:[C7H13]+;99.117:[C7H14]+H+;101.0595:[C5H9O2]+;102.0639:[C5H9O2]+H+;109.1021:[C8H15-2H]+;113.1319:[C8H16]+H+;115.0771:[C6H11O2]+;123.1156:[C9H17-2H]+;268.2632:[C18H33O+2H]+H+ UHFFFAOYSA DGXRZJSPDXZJFG 75.95639053596165 55.0543_21.9;57.0695_32.7;83.0491_130.6;83.085_46.1;85.1013_53.8;95.0854_57.6;96.0895_17.7;97.0646_21.5;97.1014_27.3;99.117_17.7;101.0595_653.2;102.0639_23.1;109.1021_18.4;113.1319_26.1;115.0771_18.1;123.1156_25.4;268.2632_126.8 17 107 1631 1631_CNP0104073 0.624083842350958 0.324129282126577 InChI=1S/C22H42O4/c1-25-21(23)19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-22(24)26-2/h3-20H2,1-2H3 796.0;696.0;708.0;796.0;696.0;908.0;896.0;708.0;796.0;696.0;348.0;348.0;908.0;696.0;348.0 2 55.0543:[C]([C])[C][C];57.0695:[C]([C])[C][C];83.0491:[C]([C])[C][C][C]=O;83.085:[C]([C])[C][C][C][C];85.1013:[C]([C])[C][C][C][C];96.0895:[C]([C])[C][C][C][C][C];97.0646:[C]([C])[C][C][C][C]=O;97.1014:[C]([C])[C][C][C][C][C];99.117:[C]([C])[C][C][C][C][C];101.0595:[C]([C])[C]C(=O)O[C];102.0639:[C]([C])[C]C(=O)O[C];112.0468:[C]([C])[C][C][C]C(=O)[O];113.1319:[C]([C])[C][C][C][C][C][C];115.0771:[C]([C])[C][C]C(=O)O[C];268.2632:[C]([C][C][C][C][C][C][C][C])[C][C][C][C][C][C][C][C][C]=O 370.30830982399993 CNP0158561 C22H42O4 55.0543:[C4H8-H]+;57.0695:[C4H8]+H+;83.0491:[C5H7O]+;83.085:[C6H12-H]+;85.1013:[C6H12]+H+;96.0895:[C7H14-2H]+;97.0646:[C6H9O]+;97.1014:[C7H14-H]+;99.117:[C7H14]+H+;101.0595:[C5H9O2]+;102.0639:[C5H9O2]+H+;112.0468:[C6H10O2-2H]+;113.1319:[C8H16]+H+;115.0771:[C6H11O2]+;268.2632:[C18H33O+2H]+H+ UHFFFAOYSA PODMJVMUYCFFMK 70.81287862848336 55.0543_21.9;57.0695_32.7;83.0491_130.6;83.085_46.1;85.1013_53.8;96.0895_17.7;97.0646_21.5;97.1014_27.3;99.117_17.7;101.0595_653.2;102.0639_23.1;112.0468_21.9;113.1319_26.1;115.0771_18.1;268.2632_126.8 15 107 1631 1631_CNP0158561 0.7198488252012836 1.0 InChI=1S/C20H32O6/c1-2-3-4-7-14(21)10-11-16-17(19(24)13-18(16)23)12-15(22)8-5-6-9-20(25)26/h10-11,14,16-18,21,23H,2-9,12-13H2,1H3,(H,25,26) 696.0;708.0;348.0;348.0;348.0;448.0;808.0;696.0;1244.0;908.0;796.0;348.0;696.0;696.0;696.0;1244.0;796.0;896.0;1072.0;696.0;796.0;972.0;348.0;908.0;708.0;708.0;808.0;696.0;1256.0;1056.0;808.0;348.0;448.0;696.0;1244.0;796.0;796.0;696.0;696.0;1144.0;696.0;696.0;796.0;348.0;908.0 2 55.054:[C]([C][C])[C];57.0699:[C]([C])[C][C];71.0846:[C]([C])[C][C][C];81.0696:[C]([C])[C][C][C][C];83.0486:[C]([C][C][C]=O)[C];85.1001:[C]([C])[C][C][C][C];87.0439:[C]([C])[C]C(=O)[O];95.0189:C([C])([C][C][C]=O)=O;95.0492:[C]([C][C]C([C])=O)[C];95.0857:[C]([C])[C][C][C][C][C];97.0662:[C]([C][C]C([C])=O)[C];97.1013:[C]([C])[C][C][C][C][C];101.06:[C]([C][C])[C]C(=O)[O];107.0847:[C]([C])[C][C][C][C][C]=[C];109.101:[C]([C])[C][C][C][C][C]=[C];111.044:[C]([C][C][C]=O)[C][C]=O;111.1162:[C]([C])[C][C][C][C][C]=[C];113.0591:[C]1([C])[C][C]([C]C1=O)[O];119.0857:[C]([C])[C][C][C][C][C]=[C][C];121.1022:[C]([C])[C][C][C][C][C]=[C][C];127.0754:[C]([C][C]C([C])=O)[C][C]=O;129.054:[C]([C][C][C]=O)[C]C(=O)[O];131.0696:[C]([C][C][C]=O)[C]C(=O)[O];139.0797:[C](=[C])[C]1[C]([C])C([C][C]1[O])=O;179.1108:[C]([C])[C][C][C][C]([C]=[C][C][C][C]=O)[O];183.0634:[C]([C][C]C([C][C][C]=O)=O)[C]C(=O)[O];195.0656:[C](=[C][C][O])[C]1[C]([C][C]=O)C([C][C]1[O])=O;195.0998:[C]([C])C([C][C]1[C]([C]=[C])[C]([C]C1=O)[O])=O;197.0793:[C](=[C][C][O])[C]1[C]([C][C]=O)C([C][C]1[O])=O;201.1161:[C]([C][C]C([C][C][C][C][O])=O)[C]C(=O)[O];211.1022:[C](=[C][C]([C])[O])[C]1[C]([C][C]=O)C([C][C]1[O])=O;225.1107:[C]([C])[C]([C]=[C][C]1[C]([C][C]=O)C([C][C]1[O])=O)[O];237.1106:[C]([C])[C][C]([C]=[C][C]1[C]([C][C]=O)C([C][C]1[O])=O)[O];241.1148:[C]([C][C]C([C][C]1[C][C]([C]C1=O)[O])=O)[C]C(=O)[O];247.1385:[C]([C])[C][C][C][C][C]=[C][C]1[C]([C][C]=O)C([C][C]1[O])=O;263.1699:[C]([C])[C][C][C][C][C]=[C][C]1[C]([C]C([C])=O)C([C][C]1[O])=O;323.226:[C]([C])[C][C][C][C]([C]=[C][C]1[C]([C]C([C][C][C][C])=O)C([C][C]1[O])=O)[O];324.23:[C]([C])[C][C][C][C]([C]=[C][C]1[C]([C]C([C][C][C][C])=O)C([C][C]1[O])=O)[O];337.165:[C]([C])[C][C][C]([C]=[C][C]([C]([C]C([C][C][C][C]C(=O)[O])=O)[C]=O)[C][O])[O];337.1982:[C]([C])[C][C][C][C]([C]=[C][C][C]([C]C([C][C][C][C]C(=O)[O])=O)C([C])=O)[O];338.2003:[C]([C])[C][C][C][C]([C]=[C][C][C]([C]C([C][C][C][C]C(=O)[O])=O)C([C])=O)[O];339.2038:[C]([C])[C][C][C][C]([C]=[C][C][C]([C]C([C][C][C][C]C(=O)[O])=O)C([C])=O)[O];341.2362:[C]([C])[C][C][C][C]([C]=[C][C]([C][C]C([C][C][C][C]C(=O)[O])=O)[C]([C])[O])[O];342.241:[C]([C])[C][C][C][C]([C]=[C][C]([C][C]C([C][C][C][C]C(=O)[O])=O)[C]([C])[O])[O];356.2104:[C]([C])[C][C][C][C]([C]=[C][C]([C]([C]C([C][C][C][C]C(=O)[O])=O)[C]=O)[C][O])[O] 368.219888744 CNP0331343 C20H32O6 55.054:[C4H7]+;57.0699:[C4H9]+;71.0846:[C5H11]+;81.0696:[C6H10-H]+;83.0486:[C5H7O]+;85.1001:[C6H10+2H]+H+;87.0439:[C4H7O2]+;95.0189:[C5H5O2-2H]+;95.0492:[C6H9O-2H]+;95.0857:[C7H12-H]+;97.0662:[C6H9O]+;97.1013:[C7H12]+H+;101.06:[C5H9O2]+;107.0847:[C8H13-2H]+;109.101:[C8H13]+;111.044:[C6H7O2]+;111.1162:[C8H13+H]+H+;113.0591:[C6H8O2]+H+;119.0857:[C9H13-2H]+;121.1022:[C9H13]+;127.0754:[C7H9O2+H]+H+;129.054:[C6H9O3]+;131.0696:[C6H9O3+H]+H+;139.0797:[C8H10O2]+H+;179.1108:[C11H17O2-2H]+;183.0634:[C9H12O4-H]+;195.0656:[C10H12O4-H]+;195.0998:[C11H14O3]+H+;197.0793:[C10H12O4]+H+;201.1161:[C10H15O4+H]+H+;211.1022:[C11H14O4]+H+;225.1107:[C12H16O4]+H+;237.1106:[C13H18O4-H]+;241.1148:[C12H17O5]+;247.1385:[C15H21O3-2H]+;263.1699:[C16H23O3]+;323.226:[C19H30O4]+H+;324.23:[C19H30O4+H]+H+;337.165:[C18H27O6-2H]+;337.1982:[C19H30O5-H]+;338.2003:[C19H30O5]+;339.2038:[C19H30O5]+H+;341.2362:[C19H32O5]+H+;342.241:[C19H32O5+H]+H+;356.2104:[C19H30O6+H]+H+ UHFFFAOYSA ROUDCKODIMKLNO 584.9922963399791 55.054_48.2;57.0699_31.7;71.0846_23.8;81.0696_41.3;83.0486_15.8;85.1001_41.3;87.0439_48.2;95.0189_65.5;95.0492_16.2;95.0857_65.5;97.0662_14.1;97.1013_21.0;101.06_155.0;107.0847_14.1;109.101_33.1;111.044_96.5;111.1162_18.3;113.0591_16.2;119.0857_20.3;121.1022_19.3;127.0754_21.0;129.054_158.5;131.0696_16.5;139.0797_19.6;179.1108_16.5;183.0634_22.0;195.0656_15.8;195.0998_34.4;197.0793_124.0;201.1161_13.8;211.1022_14.5;225.1107_32.7;237.1106_18.3;241.1148_15.5;247.1385_16.5;263.1699_14.5;323.226_230.8;324.23_68.9;337.165_14.1;337.1982_18.9;338.2003_51.7;339.2038_27.6;341.2362_792.3;342.241_130.9;356.2104_103.3 45 87 1644 1644_CNP0331343 0.9842850706616647 0.9946872001967232 InChI=1S/C20H32O6/c1-2-3-6-9-15(21)12-13-18-16(17(22)14-20(25)26-18)10-7-4-5-8-11-19(23)24/h4,7,12-13,15-18,21-22H,2-3,5-6,8-11,14H2,1H3,(H,23,24) 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55.054:[C][C]=[C][C];57.0699:[C]([C])[C][C];69.0699:[C]([C]=[C][C])[C];71.0846:[C]([C])[C][C][C];79.054:[C]([C]=[C][C])[C][C];81.0696:[C]([C]=[C][C])[C][C];83.0486:[C]([C])[C]([C]=[C])[O];85.1001:[C]([C])[C][C][C][C];87.0439:[C]([C])[C]C(=O)[O];95.0189:[C](=[C])[C]OC([C])=O;95.0492:[C]([C]=[C])[C][C][C]=O;95.0857:[C]([C]=[C][C][C])[C][C];97.0662:[C]([C])[C][C]([C]=[C])[O];97.1013:[C]([C])[C][C][C][C][C];101.06:[C]([C])[C][C]C(=O)[O];107.0847:[C]([C])[C][C][C][C][C]=[C];109.101:[C]([C])[C][C][C][C][C]=[C];111.044:[C]([C])[C]([C]=[C][C][O])[O];111.1162:[C]([C])[C][C][C][C][C]=[C];113.0591:[C]([C]=[C])[C][C]C(=O)[O];115.0392:[C]1([C]C(=O)O[C][C]1)[O];121.1022:[C]([C])[C][C][C][C][C]=[C][C];127.0754:[C]([C]=[C][C])[C][C]C(=O)[O];129.054:[C]1([C])[C]([C]C(=O)O[C]1)[O];131.0696:[C]1([C])[C]([C]C(=O)O[C]1)[O];139.0797:[C]([C]=[C][C][C])[C][C]C(=O)[O];169.0476:[C](=[C][C][O])[C]1[C][C]([C]C(=O)O1)[O];172.0671:[C](=[C][C][O])[C]1[C][C]([C]C(=O)O1)[O];179.1108:[C]([C]=[C][C][C][C][C]=[C])[C][C]C(=O)[O];183.0634:[C](=[C][C]([C])[O])[C]1[C][C]([C]C(=O)O1)[O];195.0656:[C]([C])[C]1[C]([C]C(=O)O[C]1[C]=[C][C][O])[O];195.0998:[C][C]=[C][C][C]1[C]([C]C(=O)O[C]1[C]=[C])[O];197.0793:[C]([C])[C]([C]=[C][C]1[C][C]([C]C(=O)O1)[O])[O];201.1161:[C]([C])[C]([C]=[C][C]1[C][C]([C]C(=O)O1)[O])[O];211.1022:[C](=[C])[C][C]1[C]([C]C(=O)O[C]1[C]=[C][C][O])[O];225.1107:[C](=[C])[C][C]1[C]([C]C(=O)O[C]1[C]=[C][C]([C])[O])[O];237.1106:[C](=[C])[C][C]1[C]([C]C(=O)O[C]1[C]=[C][C]([C][C])[O])[O];241.1148:[C]([C]=[C][C][C]1[C]([C]C(=O)O[C]1)[O])[C][C]C(=O)[O];263.1699:[C]([C])[C][C][C][C][C]=[C][C]1[C]([C][C]=[C])[C]([C]C(=O)O1)[O];323.226:[C]([C])[C][C][C][C]([C]=[C][C]1[C]([C][C]=[C][C][C][C])[C]([C]C(=O)O1)[O])[O];324.23:[C]([C])[C][C][C][C]([C]=[C][C]1[C]([C][C]=[C][C][C][C])[C]([C]C(=O)O1)[O])[O];337.165:[C]([C])[C][C][C]([C]=[C][C]([C]([C][C]=[C][C][C][C]C(=O)[O])[C][O])O[C]=O)[O];337.1982:[C]([C])[C][C][C][C]([C]=[C][C]([C][C][C]=[C][C][C][C]C(=O)[O])OC([C])=O)[O];338.2003:[C]([C])[C][C][C][C]([C]=[C][C]([C][C][C]=[C][C][C][C]C(=O)[O])OC([C])=O)[O];339.2038:[C]([C])[C][C][C][C]([C]=[C][C]([C][C][C]=[C][C][C][C]C(=O)[O])OC([C])=O)[O];341.2362:[C]([C])[C][C][C][C]([C]=[C][C]([C]([C][C]=[C][C][C][C]C(=O)[O])[C]([C])[O])[O])[O];342.241:[C]([C])[C][C][C][C]([C]=[C][C]([C]([C][C]=[C][C][C][C]C(=O)[O])[C]([C])[O])[O])[O];356.2104:[C]([C])[C][C][C][C]([C]=[C][C]([C]([C][C]=[C][C][C][C]C(=O)[O])[C][O])O[C]=O)[O] 368.219888744 CNP0418500 C20H32O6 55.054:[C4H6]+H+;57.0699:[C4H9]+;69.0699:[C5H8]+H+;71.0846:[C5H11]+;79.054:[C6H9-2H]+;81.0696:[C6H9]+;83.0486:[C5H8O-H]+;85.1001:[C6H10+2H]+H+;87.0439:[C4H7O2]+;95.0189:[C5H5O2-2H]+;95.0492:[C6H7O]+;95.0857:[C7H10]+H+;97.0662:[C6H10O-H]+;97.1013:[C7H12]+H+;101.06:[C5H8O2]+H+;107.0847:[C8H13-2H]+;109.101:[C8H13]+;111.044:[C6H9O2-2H]+;111.1162:[C8H13+H]+H+;113.0591:[C6H9O2]+;115.0392:[C5H6O3]+H+;121.1022:[C9H14-H]+;127.0754:[C7H11O2]+;129.054:[C6H8O3]+H+;131.0696:[C6H8O3+2H]+H+;139.0797:[C8H12O2-H]+;169.0476:[C8H10O4-H]+;172.0671:[C8H10O4+H]+H+;179.1108:[C11H15O2]+;183.0634:[C9H12O4-H]+;195.0656:[C10H13O4-2H]+;195.0998:[C11H14O3]+H+;197.0793:[C10H14O4-H]+;201.1161:[C10H14O4+2H]+H+;211.1022:[C11H14O4]+H+;225.1107:[C12H16O4]+H+;237.1106:[C13H18O4-H]+;241.1148:[C12H17O5]+;263.1699:[C16H23O3]+;323.226:[C19H30O4]+H+;324.23:[C19H30O4+H]+H+;337.165:[C18H27O6-2H]+;337.1982:[C19H30O5-H]+;338.2003:[C19H30O5]+;339.2038:[C19H30O5]+H+;341.2362:[C19H32O5]+H+;342.241:[C19H32O5+H]+H+;356.2104:[C19H30O6+H]+H+ UHFFFAOYSA KJYIVXDPWBUJBQ 581.8843493830656 55.054_48.2;57.0699_31.7;69.0699_55.1;71.0846_23.8;79.054_18.6;81.0696_41.3;83.0486_15.8;85.1001_41.3;87.0439_48.2;95.0189_65.5;95.0492_16.2;95.0857_65.5;97.0662_14.1;97.1013_21.0;101.06_155.0;107.0847_14.1;109.101_33.1;111.044_96.5;111.1162_18.3;113.0591_16.2;115.0392_44.8;121.1022_19.3;127.0754_21.0;129.054_158.5;131.0696_16.5;139.0797_19.6;169.0476_15.5;172.0671_20.0;179.1108_16.5;183.0634_22.0;195.0656_15.8;195.0998_34.4;197.0793_124.0;201.1161_13.8;211.1022_14.5;225.1107_32.7;237.1106_18.3;241.1148_15.5;263.1699_14.5;323.226_230.8;324.23_68.9;337.165_14.1;337.1982_18.9;338.2003_51.7;339.2038_27.6;341.2362_792.3;342.241_130.9;356.2104_103.3 48 87 1644 1644_CNP0418500 1.0 0.9917409959403882 InChI=1S/C20H32O6/c1-5-15-11-13(2)16(21)10-8-6-7-9-14(3)26-18(23)12-17(22)20(25-4)19(15)24/h6-8,10,13-15,17,19-20,22,24H,5,9,11-12H2,1-4H3 796.0;696.0;708.0;1144.0;1056.0;972.0;696.0;696.0;696.0;1539.0;1244.0;696.0;708.0;696.0;1156.0;696.0;1539.0;1439.0;1639.0;796.0;1803.0;696.0;796.0;1539.0;1439.0;696.0;796.0;696.0;708.0;1551.0;696.0;708.0;1539.0;1539.0;1639.0;1056.0;808.0;1244.0;1044.0;696.0;1144.0;696.0;696.0;796.0;796.0;1044.0;1244.0;796.0;808.0;708.0;796.0;360.0;460.0;696.0;696.0;796.0;796.0 2 55.054:[C]([C])[C][C];57.0699:[C]([C])[C][C];69.0699:[C](=[C])[C][C][C];71.0846:[C]([C])[C][C][C];79.054:[C](=[C][C]=[C])[C][C];81.0696:[C](=[C][C])[C][C][C];83.0486:[C](=[C])C([C][C])=O;85.1001:[C]([C])[C][C][C][C];87.0439:[C]([C])([C])O[C]=O;91.0545:[C]=[C][C]=[C][C][C][C];95.0189:[C](=[C])[C][C]O[C]=O;95.0492:[C](=[C][C]=[C][C]=O)[C];95.0857:[C](=[C][C]=[C])[C][C][C];97.0662:[C](=[C])C([C]([C])[C])=O;97.1013:[C]([C])[C]([C][C][C])[C];101.06:[C]([C])([C])OC([C])=O;105.0698:[C]=[C][C]=[C][C][C]([C])[C];107.0847:[C]=[C][C]=[C][C][C]([C])[C];109.101:[C]=[C][C]=[C][C][C]([C])[C];111.044:[C](=[C])[C][C]([C])O[C]=O;111.1162:[C]([C])[C][C][C]([C])[C][C];113.0591:[C](=[C])[C][C]([C])O[C]=O;115.0392:[C]([C])OC([C][C][O])=O;119.0857:[C](=[C][C]=[C][C][C]([C])[C])[C];121.1022:[C](=[C][C]=[C][C][C]([C])[C])[C];127.0754:[C](=[C])[C][C]([C])OC([C])=O;129.054:[C]([C])([C])OC([C][C][O])=O;131.0696:[C]([C])([C])OC([C][C][O])=O;133.0503:[C]([C]C(=O)[O])([C]O[C])[O];133.102:[C](=[C][C]=[C][C][C][C])[C][C][C];139.0797:[C](=[C][C]=[C])[C][C]([C])O[C]=O;147.0651:[C]([C][C]=O)([C]([C][O])O[C])[O];147.1163:[C]([C])[C][C][C]([C])[C][C]=[C][C]=[C];161.1326:[C]([C])[C][C][C]([C])[C][C]=[C][C]=[C][C];165.1607:[C]([C])[C][C][C]([C])[C][C]=[C][C]=[C][C];172.0671:[C]([C])([C])OC([C][C]([C][C][O])[O])=O;179.1108:[C](=[C][C]=[C]C([C]([C])[C])=O)[C][C]([C])[O];183.0634:[C](=[C])[C][C]OC([C][C]([C]O[C])[O])=O;195.0656:[C](=[C][C]=[C][C]=O)[C][C]OC([C][C][O])=O;195.0998:[C](=[C][C]=[C]C([C][C])=O)[C][C]([C])O[C]=O;197.0793:[C](=[C][C]=[C][C]=O)[C][C]OC([C][C][O])=O;201.1161:[C](=[C])[C][C]([C])OC([C][C]([C]O[C])[O])=O;211.1022:[C](=[C][C]=[C][C]=O)[C][C]([C])OC([C][C][O])=O;225.1107:[C](=[C][C]=[C])[C][C]([C])OC([C][C]([C]O[C])[O])=O;237.1106:[C](=[C][C]=[C]C([C][C])=O)[C][C]([C])OC([C][C][O])=O;241.1148:[C](=[C][C]=[C])[C][C]OC([C][C]([C]([C][O])O[C])[O])=O;247.1385:[C](=[C][C]=[C]C([C]([C])[C][C][C])=O)[C][C]([C])OC([C])=O;263.1699:[C]([C])[C][C][C]([C])C([C]=[C][C]=[C][C][C]([C])OC([C])=O)=O;323.226:[C]([C])[C]([C][C]([C])C([C]=[C][C]=[C][C][C][C])=O)[C]([C]([C]([C])[O])O[C])[O];324.23:[C]([C])[C]([C][C]([C])C([C]=[C][C]=[C][C][C][C])=O)[C]([C]([C]([C])[O])O[C])[O];337.165:[C]1=[C][C]=[C]C([C][C][C]([C])[C]([C]([C]([C]C(=O)O[C]([C])[C]1)[O])O[C])[O])=O;337.1982:[C]([C])[C]1[C][C]([C])C([C]=[C][C]=[C][C][C]([C])OC([C][C]([C][C]1[O])[O])=O)=O;338.2003:[C]([C])[C]1[C][C]([C])C([C]=[C][C]=[C][C][C]([C])OC([C][C]([C][C]1[O])[O])=O)=O;339.2038:[C]([C])[C]([C][C]([C])C([C]=[C][C]=[C][C][C]([C])OC([C])=O)=O)[C]([C]O[C])[O];341.2362:[C]([C])[C]([C][C][C])[C]([C]([C]([C]C(=O)O[C]([C])[C][C]=[C][C]=[C])[O])O[C])[O];342.241:[C]([C])[C]([C][C][C])[C]([C]([C]([C]C(=O)O[C]([C])[C][C]=[C][C]=[C])[O])O[C])[O];356.2104:[C]([C])[C]([C][C]([C])C([C]=[C][C]=[C])=O)[C]([C]([C]([C]C(=O)O[C][C])[O])O[C])[O] 368.219888744 CNP0288157 C20H32O6 55.054:[C4H8-H]+;57.0699:[C4H8]+H+;69.0699:[C5H8]+H+;71.0846:[C5H9+H]+H+;79.054:[C6H7]+;81.0696:[C6H9]+;83.0486:[C5H6O]+H+;85.1001:[C6H12]+H+;87.0439:[C4H6O2]+H+;91.0545:[C7H8-H]+;95.0189:[C5H5O2-2H]+;95.0492:[C6H6O]+H+;95.0857:[C7H10]+H+;97.0662:[C6H8O]+H+;97.1013:[C7H11+H]+H+;101.06:[C5H8O2]+H+;105.0698:[C8H10-H]+;107.0847:[C8H10]+H+;109.101:[C8H10+2H]+H+;111.044:[C6H8O2-H]+;111.1162:[C8H13+H]+H+;113.0591:[C6H8O2]+H+;115.0392:[C5H8O3-H]+;119.0857:[C9H12-H]+;121.1022:[C9H12]+H+;127.0754:[C7H10O2]+H+;129.054:[C6H10O3-H]+;131.0696:[C6H10O3]+H+;133.0503:[C5H8O4]+H+;133.102:[C10H14-H]+;139.0797:[C8H10O2]+H+;147.0651:[C6H10O4]+H+;147.1163:[C11H16-H]+;161.1326:[C12H18-H]+;165.1607:[C12H18+2H]+H+;172.0671:[C8H12O4]+;179.1108:[C11H16O2-H]+;183.0634:[C9H13O4-2H]+;195.0656:[C10H11O4]+;195.0998:[C11H14O3]+H+;197.0793:[C10H11O4+H]+H+;201.1161:[C10H16O4]+H+;211.1022:[C11H14O4]+H+;225.1107:[C12H18O4-H]+;237.1106:[C13H18O4-H]+;241.1148:[C12H17O5]+;247.1385:[C15H21O3-2H]+;263.1699:[C16H24O3-H]+;323.226:[C19H32O4-H]+;324.23:[C19H32O4]+;337.165:[C18H26O6-H]+;337.1982:[C19H28O5]+H+;338.2003:[C19H28O5+H]+H+;339.2038:[C19H30O5]+H+;341.2362:[C19H32O5]+H+;342.241:[C19H32O5+H]+H+;356.2104:[C19H30O6+H]+H+ UHFFFAOYSA VWVDRJWACDDRKD 580.1608425896657 55.054_48.2;57.0699_31.7;69.0699_55.1;71.0846_23.8;79.054_18.6;81.0696_41.3;83.0486_15.8;85.1001_41.3;87.0439_48.2;91.0545_19.3;95.0189_65.5;95.0492_16.2;95.0857_65.5;97.0662_14.1;97.1013_21.0;101.06_155.0;105.0698_13.8;107.0847_14.1;109.101_33.1;111.044_96.5;111.1162_18.3;113.0591_16.2;115.0392_44.8;119.0857_20.3;121.1022_19.3;127.0754_21.0;129.054_158.5;131.0696_16.5;133.0503_25.5;133.102_22.7;139.0797_19.6;147.0651_117.1;147.1163_32.4;161.1326_21.0;165.1607_20.7;172.0671_20.0;179.1108_16.5;183.0634_22.0;195.0656_15.8;195.0998_34.4;197.0793_124.0;201.1161_13.8;211.1022_14.5;225.1107_32.7;237.1106_18.3;241.1148_15.5;247.1385_16.5;263.1699_14.5;323.226_230.8;324.23_68.9;337.165_14.1;337.1982_18.9;338.2003_51.7;339.2038_27.6;341.2362_792.3;342.241_130.9;356.2104_103.3 57 87 1644 1644_CNP0288157 0.9946309412801028 0.9862078003169256 InChI=1S/C20H32O6/c1-2-3-4-6-13(21)9-10-14-15(17(23)12-16(14)22)11-19-18(26-19)7-5-8-20(24)25/h9-10,13-16,18-19,21-22H,2-8,11-12H2,1H3,(H,24,25) 796.0;708.0;348.0;348.0;348.0;448.0;808.0;696.0;1244.0;908.0;796.0;348.0;696.0;696.0;696.0;1244.0;796.0;896.0;1072.0;696.0;796.0;972.0;708.0;908.0;708.0;708.0;808.0;696.0;808.0;1256.0;1056.0;808.0;348.0;448.0;696.0;1244.0;796.0;1244.0;696.0;796.0;1144.0;696.0;696.0;796.0;348.0 2 55.054:[C]([C])[C][C];57.0699:[C]([C])[C][C];71.0846:[C]([C])[C][C][C];81.0696:[C]([C])[C][C][C][C];83.0486:[C]([C][C])[C]1[C]O1;85.1001:[C]([C])[C][C][C][C];87.0439:[C][C][C]C(=O)[O];95.0189:[C]([C][C]1[C]O1)[C]=O;95.0492:[C]([C][C])[C]1[C]([C])O1;95.0857:[C]([C])[C][C][C][C][C];97.0662:[C]([C][C])[C]1[C]([C])O1;97.1013:[C]([C])[C][C][C][C][C];101.06:[C]([C][C]C(=O)[O])[C];107.0847:[C]([C])[C][C][C][C][C]=[C];109.101:[C]([C])[C][C][C][C][C]=[C];111.044:[C]([C][C][C]=O)[C]1[C]O1;111.1162:[C]([C])[C][C][C][C][C]=[C];113.0591:[C]1([C])[C][C]([C]C1=O)[O];115.0392:[C]([C][C]C(=O)[O])[C][O];119.0857:[C]([C])[C][C][C][C][C]=[C][C];121.1022:[C]([C])[C][C][C][C][C]=[C][C];127.0754:[C]([C][C][C]=O)[C]1[C]([C])O1;129.054:[C]([C][C]C(=O)[O])[C]1[C]O1;131.0696:[C]([C][C]C(=O)[O])[C]1[C]O1;139.0797:[C](=[C])[C]1[C]([C])C([C][C]1[O])=O;179.1108:[C]([C])[C][C][C][C]([C]=[C][C][C][C]=O)[O];183.0634:[C]([C][C]C(=O)[O])[C]1[C]([C][C][C]=O)O1;195.0656:[C]([C][C]C(=O)[O])[C]1[C]([C][C]([C])[C]=O)O1;195.0998:[C](=[C])[C]1[C]([C][C]2[C]([C])O2)C([C][C]1[O])=O;197.0793:[C]([C][C]C(=O)[O])[C]1[C]([C][C]C([C])=O)O1;201.1161:[C]([C][C]C(=O)[O])[C]1[C]([C][C][C][C][O])O1;211.1022:[C](=[C][C][O])[C]1[C]([C][C]2[C]O2)C([C][C]1[O])=O;225.1107:[C](=[C][C]([C])[O])[C]1[C]([C][C]2[C]O2)C([C][C]1[O])=O;237.1106:[C]([C])[C]([C]=[C][C]1[C]([C][C]2[C]O2)C([C][C]1[O])=O)[O];241.1148:[C]([C][C]C(=O)[O])[C]1[C]([C][C]2[C][C]([C]C2=O)[O])O1;263.1699:[C]([C])[C][C][C][C][C]=[C][C]1[C]([C][C]2[C]O2)C([C][C]1[O])=O;323.226:[C]([C])[C][C][C][C]([C]=[C][C]1[C]([C][C]2[C]([C][C][C])O2)C([C][C]1[O])=O)[O];324.23:[C]([C])[C][C][C][C]([C]=[C][C]1[C]([C][C]2[C]([C][C][C])O2)C([C][C]1[O])=O)[O];337.165:[C]([C])[C][C][C]([C]=[C][C]([C]([C][C]1[C]([C][C][C]C(=O)[O])O1)[C]=O)[C][O])[O];337.1982:[C]([C])[C][C][C][C]([C]=[C][C][C]([C][C]1[C]([C][C][C]C(=O)[O])O1)C([C])=O)[O];338.2003:[C]([C])[C][C][C][C]([C]=[C][C][C]([C][C]1[C]([C][C][C]C(=O)[O])O1)C([C])=O)[O];339.2038:[C]([C])[C][C][C][C]([C]=[C][C][C]([C][C]1[C]([C][C][C]C(=O)[O])O1)C([C])=O)[O];341.2362:[C]([C])[C][C][C][C]([C]=[C][C]([C][C][C]1[C]([C][C][C]C(=O)[O])O1)[C]([C])[O])[O];342.241:[C]([C])[C][C][C][C]([C]=[C][C]([C][C][C]1[C]([C][C][C]C(=O)[O])O1)[C]([C])[O])[O];356.2104:[C]([C])[C][C][C][C]([C]=[C][C]([C]([C][C]1[C]([C][C][C]C(=O)[O])O1)[C]=O)[C][O])[O] 368.219888744 CNP0001740 C20H32O6 55.054:[C4H8-H]+;57.0699:[C4H9]+;71.0846:[C5H11]+;81.0696:[C6H10-H]+;83.0486:[C5H7O]+;85.1001:[C6H10+2H]+H+;87.0439:[C4H7O2]+;95.0189:[C5H5O2-2H]+;95.0492:[C6H9O-2H]+;95.0857:[C7H12-H]+;97.0662:[C6H9O]+;97.1013:[C7H12]+H+;101.06:[C5H8O2]+H+;107.0847:[C8H13-2H]+;109.101:[C8H13]+;111.044:[C6H7O2]+;111.1162:[C8H13+H]+H+;113.0591:[C6H8O2]+H+;115.0392:[C5H8O3-H]+;119.0857:[C9H13-2H]+;121.1022:[C9H13]+;127.0754:[C7H9O2+H]+H+;129.054:[C6H9O3]+;131.0696:[C6H9O3+H]+H+;139.0797:[C8H10O2]+H+;179.1108:[C11H17O2-2H]+;183.0634:[C9H12O4-H]+;195.0656:[C10H13O4-2H]+;195.0998:[C11H14O3]+H+;197.0793:[C10H14O4-H]+;201.1161:[C10H15O4+H]+H+;211.1022:[C11H14O4]+H+;225.1107:[C12H16O4]+H+;237.1106:[C13H18O4-H]+;241.1148:[C12H17O5]+;263.1699:[C16H23O3]+;323.226:[C19H30O4]+H+;324.23:[C19H30O4+H]+H+;337.165:[C18H27O6-2H]+;337.1982:[C19H30O5-H]+;338.2003:[C19H30O5]+;339.2038:[C19H30O5]+H+;341.2362:[C19H32O5]+H+;342.241:[C19H32O5+H]+H+;356.2104:[C19H30O6+H]+H+ UHFFFAOYSA CBOBGOJUDRNUHE 576.9239657757979 55.054_48.2;57.0699_31.7;71.0846_23.8;81.0696_41.3;83.0486_15.8;85.1001_41.3;87.0439_48.2;95.0189_65.5;95.0492_16.2;95.0857_65.5;97.0662_14.1;97.1013_21.0;101.06_155.0;107.0847_14.1;109.101_33.1;111.044_96.5;111.1162_18.3;113.0591_16.2;115.0392_44.8;119.0857_20.3;121.1022_19.3;127.0754_21.0;129.054_158.5;131.0696_16.5;139.0797_19.6;179.1108_16.5;183.0634_22.0;195.0656_15.8;195.0998_34.4;197.0793_124.0;201.1161_13.8;211.1022_14.5;225.1107_32.7;237.1106_18.3;241.1148_15.5;263.1699_14.5;323.226_230.8;324.23_68.9;337.165_14.1;337.1982_18.9;338.2003_51.7;339.2038_27.6;341.2362_792.3;342.241_130.9;356.2104_103.3 45 87 1644 1644_CNP0001740 0.999161451989703 0.940683897912156 InChI=1S/C20H32O6/c1-11-4-5-15-19(2,7-6-16(24)20(15,3)10-21)12(11)8-13(22)17-14(23)9-26-18(17)25/h12-17,21-24H,1,4-10H2,2-3H3 696.0;1056.0;1492.0;808.0;1144.0;708.0;1244.0;1044.0;1044.0;796.0;348.0;448.0;796.0;696.0;708.0;808.0;1244.0;1044.0;712.0;796.0;1244.0;1044.0;1144.0;1592.0;808.0;1244.0;1044.0;1592.0;808.0;1168.0;448.0;1244.0;1244.0;448.0;1244.0;1408.0;1408.0;796.0;1056.0;796.0;1144.0;796.0;1044.0;1044.0;1592.0;1156.0 2 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368.219888744 CNP0113086 C20H32O6 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55.054:[C][C][C][C];57.0699:[C][C][C][C];69.0699:[C]([C])[C][C][C];71.0846:[C]([C])[C][C][C];79.054:[C]([C])[C][C]([C])[C];81.0696:[C]([C])[C][C]([C])[C];83.0486:[C]=[C]C([C][C])=O;85.1001:[C]([C])([C])[C][C][C];87.0439:[C]([C])([C][O])[C]=O;95.0189:[C]([C])(C([C])=O)[C]=O;95.0492:[C]=[C]C([C]([C])[C])=O;95.0857:[C]([C])[C][C]([C])[C]=[C];97.0662:[C]=[C]C([C]([C])[C])=O;97.1013:[C]([C])[C][C]([C])[C]=[C];101.06:[C]([C])[C]([C]([C])[O])[O];107.0847:[C]=[C][C][C]([C])[C][C][C];109.101:[C]([C])[C][C]([C])[C][C][C];111.044:[C]([C])C([C]([C])[C]=O)=O;111.1162:[C]([C])[C][C]([C])[C][C][C];113.0591:[C]([C])C([C]([C])[C]=O)=O;115.0392:[C]([C])([C]([C])[O])O[C]=O;127.0754:[C](=[C]C([C][C])=O)[C]([C])[O];129.054:[C]([C])C([C]([C])C(=O)[O])=O;131.0696:[C]([C])[C]([C]([C])[O])O[C]=O;139.0797:[C](=[C]C([C]([C])[C])=O)[C]([C])[O];169.0476:[C](=[C][C]=O)C([C])([C]([C])O[C]=O)[O];172.0671:[C]([C])([C]=O)C(=O)O[C]([C])[C]([C])[O];179.1108:[C](=[C]C([C]([C])[C][C]([C])[C])=O)[C]([C])[O];183.0634:[C]([C])[C](C([C])([C]=[C][C]=O)[O])O[C]=O;195.0656:[C](=[C]C([C][C])=O)C([C])([C]([C])O[C]=O)[O];195.0998:[C]=[C]C([C][C][C]([C])[C]([C]([C])[C]=O)[O])=O;197.0793:[C](=[C]C([C][C])=O)C([C])([C]([C])O[C]=O)[O];201.1161:[C]([C])[C]OC([C]([C])C([C]([C])[C][O])=O)=O;211.1022:[C]([C])[C](C([C])([C]=[C]C([C][C])=O)[O])O[C]=O;225.1107:[C]([C])[C](C([C])([C]=[C]C([C]([C])[C])=O)[O])O[C]=O;237.1106:[C]([C])([C][C]([C])[C][C]([C])C([C]([C])C(=O)[O])=O)[C]=O;241.1148:[C]([C])[C](C([C])([C]=[C][C]=O)[O])OC([C]([C])[C]=O)=O;247.1385:[C]=[C]C([C]([C])[C][C]([C])[C][C]([C])C([C]([C])[C]=O)=O)=O;263.1699:[C]([C])[C]([C]([C])[C]=[C]C([C]([C])[C][C][C])=O)OC([C][C])=O;323.226:[C]([C])[C]C([C])([C]=[C]C([C]([C])[C][C]([C])[C]([C]([C])C([C][C])=O)[O])=O)[O];324.23:[C]([C])[C]C([C])([C]=[C]C([C]([C])[C][C]([C])[C]([C]([C])C([C][C])=O)[O])=O)[O];337.165:[C]1=[C]C([C][C][C]([C])[C]([C]([C])C([C]([C])C(=O)O[C]([C])C1([C])[O])=O)[O])=O;337.1982:[C]([C])[C](C([C])([C]=[C]C([C]([C])[C][C][C])=O)[O])OC([C]([C])C([C][C])=O)=O;338.2003:[C]([C])[C](C([C])([C]=[C]C([C]([C])[C][C][C])=O)[O])OC([C]([C])C([C][C])=O)=O;339.2038:[C]([C])[C](C([C])([C]=[C]C([C]([C])[C][C][C])=O)[O])OC([C]([C])C([C][C])=O)=O;341.2362:[C]([C])[C](C([C])([C]=[C])[O])OC([C]([C])C([C]([C])[C]([C]([C])[C][C][C])[O])=O)=O;342.241:[C]([C])[C](C([C])([C]=[C])[O])OC([C]([C])C([C]([C])[C]([C]([C])[C][C][C])[O])=O)=O;356.2104:[C]([C])[C](C([C])([C]=[C]C([C][C])=O)[O])OC([C]([C])C([C]([C])[C]([C][C])[O])=O)=O 368.219888744 CNP0327283 C20H32O6 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55.054:[C]([C])=[C][C];57.0699:[C]([C])=[C][C];69.0699:[C]([C])=C([C])[C];83.0486:[C](=[C])[C]([C][C])[O];87.0439:[C]([C])([C][O])[C][O];95.0189:[C]=1[C][C]OC([C]1)=O;95.0492:C([C][C][C])(=[C])O[C];95.0857:[C]([C])=C([C])[C][C][C];97.0662:C([C])(=[C])[C]([C][C])[O];97.1013:[C]([C])=C([C])[C][C][C];101.06:[C]([C])([C][O])[C]([C])[O];107.0847:[C]([C])=C([C])[C][C]([C])[C];109.101:[C]([C])=C([C])[C][C]([C])[C];111.044:[C]=1[C][C]([C])OC([C]1)=O;111.1162:[C]([C])=C([C])[C][C]([C])[C];113.0591:[C](=[C])[C]([C]([C])[C][O])[O];115.0392:C([C])(=[C]C(=O)[O])O[C];119.0857:[C]([C])=C([C])[C][C]([C])[C]=[C];121.1022:[C]([C])=C([C])[C][C]([C])[C]=[C];127.0754:[C](=[C])[C]([C]([C])[C]([C])[O])[O];129.054:C=1([C][C]OC([C]1)=O)O[C];131.0696:[C]([C])([C][O])[C]([C][C][O])[O];139.0797:[C](=[C][C]([C])[C]([C][C])[O])[C][O];172.0671:C=1([C][C]([C][C][O])OC([C]1)=O)O[C];183.0634:C=1([C][C]([C][C]([C])[O])OC([C]1)=O)O[C];195.0656:[C]([C])([C][O])[C]([C][C]1[C][C]=[C]C(=O)O1)[O];197.0793:[C]([C])([C][O])[C]([C][C]1[C][C]=[C]C(=O)O1)[O];201.1161:[C]([C])[C]([C][C]1[C]C(=[C]C(=O)O1)O[C])[O];211.1022:[C]([C])([C])[C]([C][C]1[C]C(=[C]C(=O)O1)O[C])[O];225.1107:[C](=[C])[C]([C]([C])[C]([C][C]1[C][C]=[C]C(=O)O1)[O])[O];237.1106:[C](=[C])[C][C]([C])[C]([C][C]1[C]C(=[C]C(=O)O1)O[C])[O];241.1148:[C](=[C])[C]([C][C]([C][C]1[C]C(=[C]C(=O)O1)O[C])[O])[O];323.226:[C]([C])=C([C])[C]([C]([C])[C]=[C][C]([C]([C])[C]([C][C][C]C(=[C])O[C])[O])[O])[O];324.23:[C]([C])=C([C])[C]([C]([C])[C]=[C][C]([C]([C])[C]([C][C][C]C(=[C])O[C])[O])[O])[O];337.165:[C](=[C][C]([C])[C]([C]=[C])[O])[C]([C]([C])[C]([C][C]1[C]C(=[C]C(=O)O1)O[C])[O])[O];337.1982:[C]([C])=C([C])[C]([C]([C])[C]=[C][C]([C]([C])[C]([C][C]1[C][C]=[C]C(=O)O1)[O])[O])[O];338.2003:[C]([C])=C([C])[C]([C]([C])[C]=[C][C]([C]([C])[C]([C][C]1[C][C]=[C]C(=O)O1)[O])[O])[O];339.2038:[C]([C])=C([C])[C]([C]([C])[C]=[C][C]([C]([C])[C]([C][C]([C]C(=[C])O[C])[O])[O])[O])[O];341.2362:[C]([C])=C([C])[C]([C]([C])[C]=[C][C]([C]([C])[C]([C][C]([C]C(=[C])O[C])[O])[O])[O])[O];342.241:[C]([C])=C([C])[C]([C]([C])[C]=[C][C]([C]([C])[C]([C][C]([C]C(=[C])O[C])[O])[O])[O])[O];356.2104:[C]([C])=C([C])[C]([C]([C])[C]=[C][C]([C]([C])[C]([C][C]OC([C]=[C]O[C])=O)[O])[O])[O] 368.219888744 CNP0333416 C20H32O6 55.054:[C4H7]+;57.0699:[C4H7+H]+H+;69.0699:[C5H6+2H]+H+;83.0486:[C5H8O-H]+;87.0439:[C4H8O2-H]+;95.0189:[C5H3O2]+;95.0492:[C6H9O-2H]+;95.0857:[C7H11]+;97.0662:[C6H10O-H]+;97.1013:[C7H11+H]+H+;101.06:[C5H10O2-H]+;107.0847:[C8H12-H]+;109.101:[C8H12]+H+;111.044:[C6H5O2+H]+H+;111.1162:[C8H12+2H]+H+;113.0591:[C6H10O2-H]+;115.0392:[C5H6O3]+H+;119.0857:[C9H13-2H]+;121.1022:[C9H13]+;127.0754:[C7H12O2-H]+;129.054:[C6H7O3+H]+H+;131.0696:[C6H11O3]+;139.0797:[C8H13O2-2H]+;172.0671:[C8H11O4]+H+;183.0634:[C9H12O4-H]+;195.0656:[C10H13O4-2H]+;197.0793:[C10H13O4]+;201.1161:[C10H15O4+H]+H+;211.1022:[C11H15O4]+;225.1107:[C12H15O4+H]+H+;237.1106:[C13H17O4]+;241.1148:[C12H16O5]+H+;323.226:[C19H32O4-H]+;324.23:[C19H32O4]+;337.165:[C18H26O6-H]+;337.1982:[C19H28O5]+H+;338.2003:[C19H28O5+H]+H+;339.2038:[C19H32O5-H]+;341.2362:[C19H32O5]+H+;342.241:[C19H32O5+H]+H+;356.2104:[C19H30O6+H]+H+ UHFFFAOYSA ZSCSHJBZNPXUQJ 534.1257079671852 55.054_48.2;57.0699_31.7;69.0699_55.1;83.0486_15.8;87.0439_48.2;95.0189_65.5;95.0492_16.2;95.0857_65.5;97.0662_14.1;97.1013_21.0;101.06_155.0;107.0847_14.1;109.101_33.1;111.044_96.5;111.1162_18.3;113.0591_16.2;115.0392_44.8;119.0857_20.3;121.1022_19.3;127.0754_21.0;129.054_158.5;131.0696_16.5;139.0797_19.6;172.0671_20.0;183.0634_22.0;195.0656_15.8;197.0793_124.0;201.1161_13.8;211.1022_14.5;225.1107_32.7;237.1106_18.3;241.1148_15.5;323.226_230.8;324.23_68.9;337.165_14.1;337.1982_18.9;338.2003_51.7;339.2038_27.6;341.2362_792.3;342.241_130.9;356.2104_103.3 41 87 1644 1644_CNP0333416 0.9476969728104102 0.9068875504902292 InChI=1S/C20H32O6/c1-20(2,23)17-9-7-15(12-25-17)16-8-6-13(11-24-16)4-3-5-14-10-18(21)26-19(14)22/h10,13,15-17,19,22-23H,3-9,11-12H2,1-2H3 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55.054:[C][C][C][C];57.0699:[C][C][C][C];69.0699:[C]([C])[C][C][C];71.0846:[C]([C])[C][C][C];79.054:[C]([C])[C][C]([C])[C];81.0696:[C]([C])[C][C]([C])[C];83.0486:[C]1[C][C][C]O[C]1;85.1001:[C]([C][C])[C][C][C];87.0439:C([C])([C])([C][O])[O];95.0189:C1([C])=[C]C(=O)O[C]1;95.0492:[C][C][C][C]=[C][C]=O;95.0857:[C]([C][C])[C]([C][C])[C];97.0662:[C]1[C][C]([C])[C]O[C]1;97.1013:[C]([C][C])[C]([C][C])[C];101.06:C([C])([C])([C]O[C])[O];107.0847:[C]([C][C][C]=[C])[C][C][C];109.101:[C]([C][C][C]=[C])[C][C][C];111.044:[C]([C])C1=[C]C(=O)O[C]1;111.1162:[C]([C][C][C]=[C])[C][C][C];113.0591:[C][C][C]C(=[C])[C]([O])[O];115.0392:C1([C])=[C]C(=O)O[C]1[O];127.0754:[C]1[C][C][C]O[C]1[C]([C])[O];129.054:[C]([C])C1=[C]C(=O)O[C]1[O];131.0696:[C][C][C][C][C]([O])O[C]=O;139.0797:[C]1[C][C]([C]O[C]1)[C]([C])O[C];179.1108:[C]([C][C][C]=[C][C]=O)[C]1[C][C][C]O[C]1;183.0634:[C]([C][C]C1=[C]C(=O)O[C]1[O])[C][C][O];195.0656:[C]([C][C]C1=[C]C(=O)O[C]1[O])[C][C]O[C];195.0998:[C]([C][C]C1=[C]C(=O)O[C]1[O])[C]([C][C])[C];197.0793:[C]([C][C]C1=[C]C(=O)O[C]1[O])[C]([C])[C][O];211.1022:[C]([C][C]C1=[C]C(=O)O[C]1[O])[C]([C][C])[C][O];225.1107:[C]([C][C]C1=[C]C(=O)O[C]1[O])[C]2[C][C][C]O[C]2;237.1106:[C]([C][C]C1=[C]C(=O)O[C]1[O])[C]2[C][C][C]([C])O[C]2;247.1385:[C]([C][C]C1=[C]C(=O)O[C]1)[C]2[C][C][C]([C][C][C])O[C]2;263.1699:[C]([C][C][C]=[C][C]=O)[C]1[C][C][C]([C]2[C][C][C]O[C]2)O[C]1;323.226:[C]([C][C][C]=[C][C]=O)[C]1[C][C][C]([C]2[C][C][C](C([C])([C])[O])O[C]2)O[C]1;324.23:[C]([C][C]C(=[C])[C][O])[C]1[C][C][C]([C]2[C][C][C](C([C])([C])[O])O[C]2)O[C]1;337.165:[C]([C][C]C1=[C]C(=O)O[C]1[O])[C]2[C][C][C]([C]3[C][C][C]([C][O])O[C]3)O[C]2;337.1982:[C]([C][C]C1=[C]C(=O)O[C]1[O])[C][C][C][C][C]2[C][C][C](C([C])([C])[O])O[C]2;338.2003:[C]([C][C]C1=[C]C(=O)O[C]1[O])[C][C][C][C][C]2[C][C][C](C([C])([C])[O])O[C]2;339.2038:[C]([C][C]C1=[C]C(=O)O[C]1[O])[C][C][C][C][C]2[C][C][C](C([C])([C])[O])O[C]2;341.2362:[C]([C][C]C(=[C])[C]([O])[O])[C]1[C][C][C]([C]2[C][C][C](C([C])([C])[O])O[C]2)O[C]1;342.241:[C]([C][C]C(=[C])[C]([O])[O])[C]1[C][C][C]([C]2[C][C][C](C([C])([C])[O])O[C]2)O[C]1;356.2104:[C]([C][C]C1=[C]C(=O)O[C]1[O])[C][C]O[C]([C])[C]2[C][C][C](C([C])([C])[O])O[C]2 368.219888744 CNP0321586 C20H32O6 55.054:[C4H7]+;57.0699:[C4H7+H]+H+;69.0699:[C5H9]+;71.0846:[C5H9+H]+H+;79.054:[C6H9-2H]+;81.0696:[C6H9]+;83.0486:[C5H8O-H]+;85.1001:[C6H11+H]+H+;87.0439:[C4H8O2-H]+;95.0189:[C5H3O2]+;95.0492:[C6H7O]+;95.0857:[C7H13-2H]+;97.0662:[C6H10O-H]+;97.1013:[C7H13]+;101.06:[C5H10O2-H]+;107.0847:[C8H12-H]+;109.101:[C8H12]+H+;111.044:[C6H5O2+H]+H+;111.1162:[C8H12+2H]+H+;113.0591:[C6H9O2]+;115.0392:[C5H5O3+H]+H+;127.0754:[C7H12O2-H]+;129.054:[C6H7O3+H]+H+;131.0696:[C6H8O3+2H]+H+;139.0797:[C8H13O2-2H]+;179.1108:[C11H15O2]+;183.0634:[C9H12O4-H]+;195.0656:[C10H13O4-2H]+;195.0998:[C11H16O3-H]+;197.0793:[C10H14O4-H]+;211.1022:[C11H16O4-H]+;225.1107:[C12H17O4]+;237.1106:[C13H18O4-H]+;247.1385:[C15H20O3-H]+;263.1699:[C16H23O3]+;323.226:[C19H30O4]+H+;324.23:[C19H32O4]+;337.165:[C18H26O6-H]+;337.1982:[C19H30O5-H]+;338.2003:[C19H30O5]+;339.2038:[C19H30O5]+H+;341.2362:[C19H32O5]+H+;342.241:[C19H32O5+H]+H+;356.2104:[C19H30O6+H]+H+ UHFFFAOYSA CBCBSGOYCHYUBI 530.5222306834179 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55.054:[C]([C])=[C][C];57.0699:[C]([C])[C][C];69.0699:[C]([C][C])=[C][C];71.0846:[C]([C])[C]([C])[C];79.054:C([C])(=[C])[C]([C])[C];81.0696:C([C])(=[C])[C]([C])[C];83.0486:[C]([C])([C][O])[C][C];87.0439:[C]([C])[C]([C]=O)[O];91.0545:[C]=1[C][C][C][C]([C])[C]1;95.0492:C([C])(=[C])[C]([C])[C]=O;95.0857:[C]([C][C])=C([C])[C][C];97.0662:[C]([C])([C][O])[C]([C])[C];97.1013:[C]([C][C])=C([C])[C][C];107.0847:[C]=1[C][C][C][C]([C])C1[C];109.101:[C]=1[C][C][C][C]([C])C1[C];111.044:[C]([C])([C]([C]=O)[O])[C][C];113.0591:[C]([C])([C]([C]=O)[O])[C][C];115.0392:[C]([C])(C1([C]O1)[C][O])[O];119.0857:[C]=1[C][C][C]C([C])(C1[C])[C];121.1022:[C]=1[C][C][C]C([C])(C1[C])[C];127.0754:[C]([C])([C]([C]=O)[O])[C]([C])[C];129.054:[C]([C])(C1([C]O1)[C]([C])[O])[O];131.0696:[C]([C])(C1([C]O1)[C]([C])[O])[O];133.0503:[C]([C][O])(C1([C]O1)[C][O])[O];133.102:[C]=1[C][C][C]([C][C])[C]([C])C1[C];139.0797:[C]([C])[C]([C])[C][C]([C]1[C]O1)[O];147.0651:[C]([C])(C1([C]O1)[C]([C][O])[O])[O];147.1163:[C]=1[C][C][C]([C]([C])[C])[C]([C])C1[C];161.1326:[C]=1[C][C][C]([C]([C])[C][C])[C]([C])C1[C];165.1607:[C]=1[C][C][C]([C]([C])[C][C])[C]([C])C1[C];179.1108:[C]=1[C][C][C]C([C])([C]1)C([C]([C][C])[O])=O;195.0998:[C]1([C])[C](C([C]([C])[C]C1([C])[C][C][O])=O)[O];197.0793:[C]([C])([C]([C]=O)[O])[C]([C])[C][C]([C]1[C]O1)[O];201.1161:[C]([C])[C]([C])[C][C](C1([C]O1)[C]([C][O])[O])[O];211.1022:[C]([C])([C][O])[C]([C])[C][C](C1([C]O1)[C]([C])[O])[O];237.1106:[C]1([C])[C](C([C]([C])[C]C1([C])[C][C]([C]2[C]O2)[O])=O)[O];241.1148:[C]([C])([C]([C]=O)[O])[C]([C])[C][C](C1([C]O1)[C]([C])[O])[O];247.1385:[C]=1[C][C][C]([C]([C])[C][C]([C]2[C]O2)[O])C([C])(C1[C])[C]=O;263.1699:[C]=1[C][C][C]([C]([C])[C][C](C2([C]O2)[C]([C])[O])[O])[C]([C])C1[C];323.226:[C]=1[C][C][C](C([C])([C][C](C2([C]O2)[C]([C])[O])[O])[C]([C])[C][O])[C]([C])C1[C];324.23:[C]=1[C][C][C](C([C])([C][C](C2([C]O2)[C]([C])[O])[O])[C]([C])[C][O])[C]([C])C1[C];337.165:[C]=1[C][C][C]2C([C])([C][C](C3([C]O3)[C]([C][O])[O])[O])[C][C](C(C2([C])[C]1)=O)[O];337.1982:[C]=1[C][C][C]2C([C])([C][C](C3([C]O3)[C][O])[O])[C]([C])[C](C(C2([C])C1[C])=O)[O];338.2003:[C]=1[C][C][C]2C([C])([C][C](C3([C]O3)[C][O])[O])[C]([C])[C](C(C2([C])C1[C])=O)[O];339.2038:[C]=1[C][C][C](C([C])([C][C](C2([C]O2)[C]([C][O])[O])[O])[C][C])C([C])(C1[C])[C]=O;341.2362:[C]=1[C][C][C](C([C])([C][C](C2([C]O2)[C]([C][O])[O])[O])[C]([C])[C][O])[C]([C])C1[C];342.241:[C]=1[C][C][C](C([C])([C][C](C2([C]O2)[C]([C][O])[O])[O])[C]([C])[C][O])[C]([C])C1[C];356.2104:C([C])(=[C])C1([C])[C]([C])C([C])([C][C](C2([C]O2)[C]([C][O])[O])[O])[C]([C])[C](C1=O)[O] 368.219888744 CNP0408291 C20H32O6 55.054:[C4H6]+H+;57.0699:[C4H7+H]+H+;69.0699:[C5H8]+H+;71.0846:[C5H9+H]+H+;79.054:[C6H8-H]+;81.0696:[C6H8]+H+;83.0486:[C5H9O-2H]+;87.0439:[C4H6O2]+H+;91.0545:[C7H9-2H]+;95.0492:[C6H7O]+;95.0857:[C7H11]+;97.0662:[C6H11O-2H]+;97.1013:[C7H11+H]+H+;107.0847:[C8H12-H]+;109.101:[C8H12]+H+;111.044:[C6H9O2-2H]+;113.0591:[C6H9O2]+;115.0392:[C5H7O3]+;119.0857:[C9H12-H]+;121.1022:[C9H12]+H+;127.0754:[C7H11O2]+;129.054:[C6H9O3]+;131.0696:[C6H9O3+H]+H+;133.0503:[C5H9O4]+;133.102:[C10H15-2H]+;139.0797:[C8H13O2-2H]+;147.0651:[C6H11O4]+;147.1163:[C11H17-2H]+;161.1326:[C12H19-2H]+;165.1607:[C12H19+H]+H+;179.1108:[C11H15O2]+;195.0998:[C11H17O3-2H]+;197.0793:[C10H15O4-2H]+;201.1161:[C10H18O4-H]+;211.1022:[C11H17O4-2H]+;237.1106:[C13H19O4-2H]+;241.1148:[C12H18O5-H]+;247.1385:[C15H21O3-2H]+;263.1699:[C16H24O3-H]+;323.226:[C19H29O4+H]+H+;324.23:[C19H29O4+2H]+H+;337.165:[C18H26O6-H]+;337.1982:[C19H28O5]+H+;338.2003:[C19H28O5+H]+H+;339.2038:[C19H30O5]+H+;341.2362:[C19H32O5]+H+;342.241:[C19H32O5+H]+H+;356.2104:[C19H30O6+H]+H+ 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1044.0;1044.0;1244.0;708.0;1044.0;808.0;1144.0;1156.0;1068.0;796.0;1256.0;348.0;448.0;696.0;696.0;696.0;796.0;1168.0;1068.0;796.0;708.0;1244.0;1044.0;1144.0;1168.0;808.0;808.0;1256.0;1056.0;1256.0;808.0;708.0;1404.0;1156.0;1044.0;1392.0;796.0;1156.0;1392.0;1256.0;1392.0;1244.0 2 55.054:[C]([C])[C][C];57.0699:[C]([C])[C][C];69.0699:[C]([C][C])[C][C];71.0846:[C]([C][C])[C][C];81.0696:[C]([C][C])[C]([C])[C];83.0486:[C]1[C][C]([C])[C]O1;85.1001:[C]([C][C])[C]([C])[C];87.0439:[C]([C])C([C][O])=O;95.0492:[C][C][C]1[C][C]O[C]1;97.0662:[C][C][C]1[C][C]O[C]1;101.06:[C]1([C][C]([C])[C]O1)[O];105.0698:[C]1[C][C][C]([C])[C][C]1[C];107.0847:[C]1[C][C][C]([C])[C][C]1[C];109.101:[C]1[C][C][C]([C])[C][C]1[C];111.044:[C][C]C1([C][C]O[C]1)[O];113.0591:[C][C][C]1[C][C]([O])O[C]1;115.0392:[C]1([C]C([C])([C]O1)[O])[O];119.0857:[C]1[C][C][C]([C])[C]C1([C])[C];121.1022:[C]1[C][C][C]([C])[C]C1([C])[C];127.0754:[C]1[C]C2([C][C]O[C]2)O[C]1;129.054:[C][C]C1([C][C]([O])O[C]1)[O];131.0696:[C][C]C1([C][C]([O])O[C]1)[O];139.0797:[C]1([C])C([C]([C][C]([C])[C]1)[O])=O;179.1108:[C]1[C][C][C]([C])[C]([C]([C]=O)[O])C1([C])[C];183.0634:[C]1[C]C2([C][C]([O])O[C]2)O[C]1[C][C]=O;195.0998:[C]1[C][C]OC12[C]([C])C([C]([C][C]2[C])[O])=O;197.0793:[C]1[C]C2([C][C]([O])O[C]2)O[C]1[C]([C])[C]=O;211.1022:[C]1[C]C2([C][C]O[C]2)O[C]1[C]([C])C([C][O])=O;225.1107:[C]([C])([C]=O)C([C])([C][C])OC1([C])[C][C]([O])O[C]1;237.1106:[C]1[C][C]C2([C])[C]([C](C([C][C]2[O])=O)[O])C1([C])[C][O];241.1148:[C]1[C]C2([C][C]([O])O[C]2)O[C]1[C]([C])C([C]([C])[O])=O;247.1385:[C]1[C][C]C([C])([C][C]1[C])[C]2[C][C]C3([C][C]([O])O[C]3)O2;263.1699:[C]1[C][C]C2([C])[C]([C](C([C]([C])C32[C][C][C]O3)=O)[O])[C]1[C];323.226:[C]1[C][C]C2([C])[C]([C](C([C]([C])C32[C][C]C([C])([C])O3)=O)[O])C1([C])[C][O];324.23:[C]1[C][C]C2([C])[C]([C](C([C]([C])C32[C][C]C([C])([C])O3)=O)[O])C1([C])[C][O];337.165:[C]1[C][C]C2([C])[C]([C](C([C]C32[C][C]C4([C][C]([O])O[C]4)O3)=O)[O])[C]1[C][O];337.1982:[C]1[C][C]C2([C])[C]([C](C([C]([C])C32[C][C]C4([C][C]([O])O[C]4)O3)=O)[O])[C]1[C];338.2003:[C]1[C][C]C2([C])[C]([C](C([C]([C])C32[C][C]C4([C][C]([O])O[C]4)O3)=O)[O])[C]1[C];339.2038:[C]1[C][C]C([C])([C]C1([C])[C][O])C2([C][C]C3([C][C]([O])O[C]3)O2)[C]([C])[C]=O;341.2362:[C]1[C][C]C([C])([C]([C][O])C1([C])[C][O])C2([C][C]C3([C][C]([O])O[C]3)O2)[C][C];342.241:[C]1[C][C]C([C])([C]([C][O])C1([C])[C][O])C2([C][C]C3([C][C]([O])O[C]3)O2)[C][C];356.2104:[C]1[C]C2([C][C]([O])O[C]2)OC13[C]([C])C([C]([C](C([C])([C])[C][O])C3([C])[C])[O])=O 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55.054_48.2;57.0699_31.7;69.0699_55.1;79.054_18.6;81.0696_41.3;83.0486_15.8;87.0439_48.2;95.0189_65.5;95.0492_16.2;95.0857_65.5;97.0662_14.1;97.1013_21.0;101.06_155.0;111.044_96.5;113.0591_16.2;115.0392_44.8;127.0754_21.0;129.054_158.5;131.0696_16.5;139.0797_19.6;169.0476_15.5;172.0671_20.0;179.1108_16.5;183.0634_22.0;195.0656_15.8;195.0998_34.4;197.0793_124.0;201.1161_13.8;211.1022_14.5;225.1107_32.7;237.1106_18.3;241.1148_15.5;247.1385_16.5;263.1699_14.5;323.226_230.8;324.23_68.9;337.165_14.1;337.1982_18.9;338.2003_51.7;339.2038_27.6;341.2362_792.3;342.241_130.9;356.2104_103.3 43 87 1644 1644_CNP0268366 0.9738995813571937 0.8961615121847908 InChI=1S/C20H32O6/c21-13-7-3-4-8-15(22)11-12-17-16(18(23)14-19(17)24)9-5-1-2-6-10-20(25)26/h1,5,11-12,15-17,19,21-22,24H,2-4,6-10,13-14H2,(H,25,26) 696.0;696.0;696.0;348.0;696.0;448.0;808.0;896.0;696.0;796.0;348.0;348.0;448.0;696.0;696.0;796.0;708.0;1044.0;796.0;796.0;1244.0;612.0;796.0;348.0;348.0;696.0;696.0;696.0;796.0;348.0;712.0;896.0 2 55.054:[C][C]=[C][C];57.0699:[C]([C][C])[C];69.0699:[C]([C]=[C][C])[C];71.0846:[C]([C][C][C])[C];79.054:[C]([C]=[C][C])[C][C];81.0696:[C]([C]=[C][C])[C][C];83.0486:[C]([C])[C]([C]=[C])[O];87.0439:[C]([C])[C]C(=O)[O];95.0492:[C]([C]=[C])[C][C][C]=O;95.0857:[C]([C]=[C][C][C])[C][C];97.0662:[C]([C])[C][C]([C]=[C])[O];97.1013:[C]([C]=[C][C][C])[C][C];101.06:[C]([C])[C][C]C(=O)[O];111.044:[C]1([C])[C][C]([C]C1=O)[O];113.0591:[C]([C]=[C])[C][C]C(=O)[O];127.0754:[C]([C]=[C][C])[C][C]C(=O)[O];139.0797:[C](=[C])[C][C]1[C][C]([C]C1=O)[O];179.1108:[C][C]=[C][C][C]1[C]([C]=[C])[C]([C]C1=O)[O];195.0998:[C](=[C])[C][C]1[C]([C]=[C][C][O])[C]([C]C1=O)[O];211.1022:[C]([C]=[C][C][C]C([C][C][O])=O)[C][C]C(=O)[O];225.1107:[C]([C]=[C][C][C]1[C][C]([C]C1=O)[O])[C][C]C(=O)[O];237.1106:[C]([C]=[C][C][C]1[C]([C])[C]([C]C1=O)[O])[C][C]C(=O)[O];247.1385:[C]([C][C])[C][C]([C]=[C][C]1[C]([C][C]=[C])C([C][C]1[O])=O)[O];263.1699:[C]([C]=[C][C][C]1[C]([C]=[C][C]([C][C])[O])[C]([C]C1=O)[O])[C][C];323.226:[C]([C]=[C][C][C]1[C]([C]=[C][C]([C][C][C][C][C][O])[O])[C]([C]C1=O)[O])[C][C];324.23:[C]([C]=[C][C][C]1[C]([C]=[C][C]([C][C][C][C][C][O])[O])[C]([C]C1=O)[O])[C][C];337.1982:[C]([C]=[C][C][C]1[C]([C]=[C][C]([C][C][C][C])[O])[C]([C]C1=O)[O])[C][C]C(=O)[O];338.2003:[C]([C]=[C][C][C]1[C]([C]=[C][C]([C][C][C][C])[O])[C]([C]C1=O)[O])[C][C]C(=O)[O];339.2038:[C]([C]=[C][C][C]([C][C]=[C][C]([C][C][C][C][C][O])[O])C([C])=O)[C][C]C(=O)[O];341.2362:[C]([C]=[C][C][C][C]([C]=[C][C]([C][C][C][C][C][O])[O])[C]([C])[O])[C][C]C(=O)[O];342.241:[C]([C]=[C][C][C][C]([C]=[C][C]([C][C][C][C][C][O])[O])[C]([C])[O])[C][C]C(=O)[O];356.2104:[C]([C]=[C][C][C]([C]([C]=[C][C]([C][C][C][C][C][O])[O])[C][O])[C]=O)[C][C]C(=O)[O] 368.219888744 CNP0338273 C20H32O6 55.054:[C4H6]+H+;57.0699:[C4H8]+H+;69.0699:[C5H8]+H+;71.0846:[C5H9+H]+H+;79.054:[C6H9-2H]+;81.0696:[C6H9]+;83.0486:[C5H8O-H]+;87.0439:[C4H7O2]+;95.0492:[C6H7O]+;95.0857:[C7H10]+H+;97.0662:[C6H10O-H]+;97.1013:[C7H10+2H]+H+;101.06:[C5H8O2]+H+;111.044:[C6H8O2-H]+;113.0591:[C6H9O2]+;127.0754:[C7H11O2]+;139.0797:[C8H10O2]+H+;179.1108:[C11H14O2]+H+;195.0998:[C11H14O3]+H+;211.1022:[C11H16O4-H]+;225.1107:[C12H17O4]+;237.1106:[C13H18O4-H]+;247.1385:[C15H21O3-2H]+;263.1699:[C16H23O3]+;323.226:[C19H30O4]+H+;324.23:[C19H30O4+H]+H+;337.1982:[C19H28O5]+H+;338.2003:[C19H28O5+H]+H+;339.2038:[C19H30O5]+H+;341.2362:[C19H32O5]+H+;342.241:[C19H32O5+H]+H+;356.2104:[C19H30O6+H]+H+ UHFFFAOYSA AZIGEYVZEVXWAD 524.2475809044889 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55.054:[C]([C])[C][C];57.0699:[C]([C])[C][C];69.0699:[C]([C][C])[C][C];71.0846:[C]([C][C])[C][C];81.0696:[C]([C][C])[C]([C])[C];83.0486:[C][C]C(=[C])[C][O];85.1001:[C]([C][C])[C]([C])[C];87.0439:C([C])(=[C])[C]([O])[O];95.0189:C1([C])=[C]C(=O)O[C]1;97.0662:[C]([C])[C]([C]([C])[C])[O];101.06:[C]([C])([C][C][O])[C][O];105.0698:[C]1[C][C][C]([C])[C][C]1[C];107.0847:[C]1[C][C][C]([C])[C][C]1[C];109.101:[C]1[C][C][C]([C])[C][C]1[C];111.044:[C][C]C1=[C]C(=O)O[C]1;113.0591:[C][C]C(=[C][C]=O)[C][O];115.0392:C1([C])=[C]C(=O)O[C]1[O];119.0857:[C]1[C][C][C]([C])[C]C1([C])[C];121.1022:[C]1[C][C][C]([C])[C]C1([C])[C];127.0754:[C]([C])[C]([C]([C])[C][C][O])[O];129.054:[C][C]C1=[C]C(=O)O[C]1[O];139.0797:[C]1([C])[C][C]([C][C]([C])[C]1[O])[O];169.0476:[C]([C]C1=[C]C(=O)O[C]1[O])[C]([C])[O];172.0671:[C]([C]C1=[C]C(=O)O[C]1[O])[C]([C])[O];179.1108:[C]([C][C])C1([C]([C])[C][C]([C][C]1[C])[O])[O];183.0634:[C]([C]C1=[C]C(=O)O[C]1[O])[C]([C][C])[O];195.0656:[C]([C]C1=[C]C(=O)O[C]1[O])[C]([C]([C])[C])[O];197.0793:[C]([C]C1=[C]C(=O)O[C]1[O])[C]([C]([C])[C])[O];211.1022:[C]([C]C1=[C]C(=O)O[C]1[O])[C]([C]([C])[C][C])[O];225.1107:[C]([C]C1=[C]C(=O)O[C]1[O])C([C][C])([C]([C])[C])[O];237.1106:[C]([C]C1=[C]C(=O)O[C]1[O])C([C]([C])[C])([C]([C])[C])[O];241.1148:[C]([C]C1=[C]C(=O)O[C]1[O])[C]([C]([C])[C][C]([C])[O])[O];323.226:[C]1[C][C]C2([C])[C]([C]([C][C]([C])C2([C][C][C]=[C][C]=O)[O])[O])C1([C])[C][O];324.23:[C]1[C][C]C2([C])[C]([C]([C][C]([C])C2([C][C]C(=[C])[C][O])[O])[O])C1([C])[C][O];337.165:[C]1[C][C]C2([C])[C]([C]([C][C]C2([C][C]C3=[C]C(=O)O[C]3[O])[O])[O])[C]1[C][O];337.1982:[C]1[C][C]C2([C])[C]([C]([C][C]([C])C2([C][C]C3=[C]C(=O)O[C]3[O])[O])[O])[C]1[C];338.2003:[C]1[C][C]C2([C])[C]([C]([C][C]([C])C2([C][C]C3=[C]C(=O)O[C]3[O])[O])[O])[C]1[C];339.2038:[C]1[C][C]C([C])([C]C1([C])[C][O])C([C][C]C2=[C]C(=O)O[C]2[O])([C]([C])[C])[O];341.2362:[C]1[C][C]C2([C])[C]([C]([C][C]([C])C2([C][C]C(=[C])[C]([O])[O])[O])[O])C1([C])[C][O];342.241:[C]1[C][C]C2([C])[C]([C]([C][C]([C])C2([C][C]C(=[C])[C]([O])[O])[O])[O])C1([C])[C][O];356.2104:[C]([C]C1=[C]C(=O)O[C]1[O])C2([C]([C])[C][C]([C](C([C])([C])[C][O])C2([C])[C])[O])[O] 368.219888744 CNP0086773 C20H32O6 55.054:[C4H6]+H+;57.0699:[C4H6+2H]+H+;69.0699:[C5H9]+;71.0846:[C5H9+H]+H+;81.0696:[C6H10-H]+;83.0486:[C5H7O]+;85.1001:[C6H10+2H]+H+;87.0439:[C4H5O2+H]+H+;95.0189:[C5H3O2]+;97.0662:[C6H11O-2H]+;101.06:[C5H9O2]+;105.0698:[C8H11-2H]+;107.0847:[C8H11]+;109.101:[C8H11+H]+H+;111.044:[C6H5O2+H]+H+;113.0591:[C6H7O2+H]+H+;115.0392:[C5H5O3+H]+H+;119.0857:[C9H13-2H]+;121.1022:[C9H13]+;127.0754:[C7H13O2-2H]+;129.054:[C6H7O3+H]+H+;139.0797:[C8H13O2-2H]+;169.0476:[C8H9O4]+;172.0671:[C8H9O4+2H]+H+;179.1108:[C11H17O2-2H]+;183.0634:[C9H12O4-H]+;195.0656:[C10H13O4-2H]+;197.0793:[C10H14O4-H]+;211.1022:[C11H13O4+H]+H+;225.1107:[C12H17O4]+;237.1106:[C13H18O4-H]+;241.1148:[C12H17O5]+;323.226:[C19H30O4]+H+;324.23:[C19H32O4]+;337.165:[C18H26O6-H]+;337.1982:[C19H28O5]+H+;338.2003:[C19H28O5+H]+H+;339.2038:[C19H30O5]+H+;341.2362:[C19H32O5]+H+;342.241:[C19H32O5+H]+H+;356.2104:[C19H30O6+H]+H+ UHFFFAOYSA UGXCXZZEKHRPJT 519.7143351672481 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55.054:[C][C][C]=[C];57.0699:[C][C][C][C];69.0699:C(=[C])([C])[C][C];71.0846:[C]([C])[C]([C])[C];79.054:[C][C][C]C(=[C])[C];81.0696:[C][C][C]C(=[C])[C];83.0486:[C]1([C])C([C])([C])O1;85.1001:[C][C][C]([C])[C][C];87.0439:C(=[C])([C])[C]O[O];95.0189:[C]1[C][C]OC([C]1)=O;95.0492:[C][C][C](C(=[C])[C])[O];95.0857:[C][C]C(=[C])[C][C][C];97.0662:[C]([C])C1([C])[C]([C])O1;97.1013:[C][C]C(=[C])[C][C][C];101.06:C(=[C])([C])[C]([C])O[O];107.0847:[C]([C][C]=[C])[C][C]([C])[C];109.101:[C]([C][C]=[C])[C][C]([C])[C];111.044:[C]1([C])[C][C][C]OC1=O;111.1162:[C]([C][C]([C])[C][C])[C][C];113.0591:[C]1([C])[C][C][C]OC1=O;115.0392:[C]([C])([C]([C])[O])O[C]=O;121.1022:[C]([C][C]=[C])[C][C]([C])[C][C];127.0754:[C]1([C])[C]([C])[C][C]OC1=O;129.054:[C]([C][C]([C]=[C])O[O])[C][O];131.0696:[C]([C][C]([C]=[C])O[O])[C][O];139.0797:[C][C][C]1[C][C]OC([C]1[C])=O;147.0651:[C]([C][C]O[O])C([C])([C][O])[O];172.0671:[C]([C][C]([C]=[C])O[O])C([C])([C][O])[O];179.1108:[C]([C]C(=[C])[C]([C])[O])[C]1C([C])([C][C])O1;195.0998:[C]([C][C]1[C][C]OC([C]1[C])=O)C2([C])[C]O2;201.1161:[C]([C][C](C(=[C])[C])O[O])C([C])([C]([C])[O])[O];211.1022:[C]([C][C][O])C([C])([C]1[C][C][C]([C])C(=O)O1)[O];225.1107:[C]([C][C][O])C([C])([C]1[C][C]([C])[C]([C])C(=O)O1)[O];237.1106:[C]([C][C]([C]=[C])[O])C([C])([C]1[C][C][C]([C])C(=O)O1)[O];241.1148:[C]([C][C]([C]=[C])O[O])C([C])([C]1[C][C][C]C(=O)O1)[O];263.1699:[C]([C]C(=[C])[C])[C]1C([C])([C][C][C]2[C][C]OC([C]2[C])=O)O1;323.226:[C]([C][C]=[C])[C]1C([C])([C][C][C]2[C][C](C([C])([C][C])[O])OC([C]2[C])=O)O1;324.23:[C]1[C]C(=[C])[C]([C][C]C([C])([C][C][C]([C][C]C2([C])[C]1O2)[C][C])[O])O[O];337.165:[C]1[C]C(=[C])[C]([C][C][C]([C]2[C][C]([C][C]C3([C])[C]1O3)[C]C(=O)O2)[O])O[O];337.1982:[C]1[C]C(=[C])[C]([C][C]C([C])([C]2[C][C]([C][C]C3([C])[C]1O3)[C]C(=O)O2)[O])[O];338.2003:[C]1[C]C(=[C])[C]([C][C]C([C])([C]2[C][C]([C][C]C3([C])[C]1O3)[C]C(=O)O2)[O])[O];339.2038:[C]1[C]C(=[C])[C]([C][C]C([C])([C]([C][C]([C][C]C2([C])[C]1O2)[C][C])[O])[O])O[O];341.2362:[C]1[C]C(=[C])[C]([C][C]C([C])([C]([C][C]([C][C]C2([C])[C]1O2)[C][C])[O])[O])O[O];342.241:[C]1[C]C(=[C])[C]([C][C]C([C])([C]([C][C]([C][C]C2([C])[C]1O2)[C][C])[O])[O])O[O];356.2104:[C]1[C][C][C]([C][C]C([C])([C]2[C][C]([C][C]C3([C])[C]1O3)[C]([C])C(=O)O2)[O])O[O] 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515.1438909578245 55.054_48.2;57.0699_31.7;69.0699_55.1;71.0846_23.8;79.054_18.6;81.0696_41.3;83.0486_15.8;85.1001_41.3;87.0439_48.2;95.0189_65.5;95.0492_16.2;95.0857_65.5;97.0662_14.1;97.1013_21.0;101.06_155.0;107.0847_14.1;109.101_33.1;111.044_96.5;111.1162_18.3;113.0591_16.2;115.0392_44.8;121.1022_19.3;127.0754_21.0;129.054_158.5;131.0696_16.5;139.0797_19.6;147.0651_117.1;172.0671_20.0;179.1108_16.5;195.0998_34.4;201.1161_13.8;211.1022_14.5;225.1107_32.7;237.1106_18.3;241.1148_15.5;263.1699_14.5;323.226_230.8;324.23_68.9;337.165_14.1;337.1982_18.9;338.2003_51.7;339.2038_27.6;341.2362_792.3;342.241_130.9;356.2104_103.3 45 87 1644 1644_CNP0319766 0.9486864788313664 0.8781073534288727 InChI=1S/C20H32O6/c1-14(9-12-21)6-7-17-19(3)11-8-16(23)20(25-17,18(24)26-19)10-4-5-15(2)13-22/h5,9,16-17,21-23H,4,6-8,10-13H2,1-3H3 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55.054:C([C])([C])=[C];57.0699:[C][C][C][C];69.0699:[C][C]C([C])=[C];71.0846:[C][C]C([C])=[C];79.054:[C][C]C([C])=[C][C];81.0696:[C][C]C([C])=[C][C];83.0486:[C][C][C]=[C][C][O];87.0439:[C]([C])([C])O[C]=O;95.0492:[C]([C]C([C])=[C])[C][O];95.0857:[C]([C]C([C])=[C][C])[C];97.0662:[C]([C]C([C])=[C])[C][O];97.1013:[C]([C]C([C])=[C][C])[C];101.06:[C]([C][C][O])[C]([C])[O];111.044:[C]([C][C]=[C][C][O])[C][O];113.0591:[C]([C][C]=[C][C][O])[C][O];127.0754:[C]([C]C([C])=[C][C][O])[C][O];129.054:[C]([C][C][O])[C]([C])O[C]=O;131.0696:[C]([C][C][O])[C]([C])O[C]=O;139.0797:[C]([C][C][C][C]=O)=C([C])[C][O];169.0476:[C]1[C][C]([C]2C(=O)OC1([C])[C]O2)[O];172.0671:[C]1[C][C]([C]2C(=O)OC1([C])[C]O2)[O];183.0634:[C]1[C][C]([C]2C(=O)OC1([C])[C]([C])O2)[O];195.0998:[C]([C]C([C])=[C][C][O])[C]C([C])([C])O[C]=O;197.0793:[C]([C])C12[C]([C][C]C([C])([C]O1)OC2=O)[O];201.1161:[C]([C])C12[C]([C][C]C([C])([C]O1)OC2=O)[O];211.1022:[C]([C])C12[C]([C][C]C([C])([C]([C])O1)OC2=O)[O];225.1107:[C]([C])[C]1C2([C])[C][C][C](C([C][C])(C(=O)O2)O1)[O];237.1106:[C]([C]C([C])=[C])[C]1C2([C])[C][C][C]([C](C(=O)O2)O1)[O];241.1148:[C]([C][C]C1([C][O])C(=O)O[C]([C])[C]O1)=C([C])[C][O];323.226:[C]([C][C][C]1[C]([C][C][C]([C])[C]([C][C]C([C])=[C][C][O])O1)[O])=C([C])[C][O];324.23:[C]([C][C][C]1[C]([C][C][C]([C])[C]([C][C]C([C])=[C][C][O])O1)[O])=C([C])[C][O];337.165:[C]([C][C]C12[C]([C][C]C([C])([C]([C][C][C]=[C][C][O])O1)OC2=O)[O])=[C][C][O];337.1982:[C]([C][C]C12[C]([C][C]C([C])([C]([C][C]C([C])=[C])O1)OC2=O)[O])=C([C])[C][O];338.2003:[C]([C][C]C12[C]([C][C]C([C])([C]([C][C]C([C])=[C])O1)OC2=O)[O])=C([C])[C][O];339.2038:[C]([C][C][C]1C(=O)OC([C])([C][C])[C]([C][C]C([C])=[C][C][O])O1)=C([C])[C][O];341.2362:[C]([C][C][C]1[C]([C][C]C([C])([C]([C][C]C([C])=[C][C][O])O1)[O])[O])=C([C])[C][O];342.241:[C]([C][C][C]1[C]([C][C]C([C])([C]([C][C]C([C])=[C][C][O])O1)[O])[O])=C([C])[C][O];356.2104:[C]([C][C]C1([C][O])C(=O)OC([C])([C])[C]([C][C]C([C])=[C][C][O])O1)=C([C])[C][O] 368.219888744 CNP0105745 C20H32O6 55.054:[C4H5+H]+H+;57.0699:[C4H7+H]+H+;69.0699:[C5H8]+H+;71.0846:[C5H8+2H]+H+;79.054:[C6H9-2H]+;81.0696:[C6H9]+;83.0486:[C5H8O-H]+;87.0439:[C4H5O2+H]+H+;95.0492:[C6H9O-2H]+;95.0857:[C7H10]+H+;97.0662:[C6H9O]+;97.1013:[C7H10+2H]+H+;101.06:[C5H9O2]+;111.044:[C6H9O2-2H]+;113.0591:[C6H9O2]+;127.0754:[C7H12O2-H]+;129.054:[C6H9O3]+;131.0696:[C6H9O3+H]+H+;139.0797:[C8H11O2]+;169.0476:[C8H10O4-H]+;172.0671:[C8H10O4+H]+H+;183.0634:[C9H12O4-H]+;195.0998:[C11H17O3-2H]+;197.0793:[C10H14O4-H]+;201.1161:[C10H14O4+2H]+H+;211.1022:[C11H16O4-H]+;225.1107:[C12H18O4-H]+;237.1106:[C13H18O4-H]+;241.1148:[C12H17O5]+;323.226:[C19H32O4-H]+;324.23:[C19H32O4]+;337.165:[C18H26O6-H]+;337.1982:[C19H28O5]+H+;338.2003:[C19H28O5+H]+H+;339.2038:[C19H30O5]+H+;341.2362:[C19H32O5]+H+;342.241:[C19H32O5+H]+H+;356.2104:[C19H30O6+H]+H+ UHFFFAOYSA VJRMCVCBCDACOE 513.6860371153779 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55.054_48.2;57.0699_31.7;69.0699_55.1;71.0846_23.8;79.054_18.6;81.0696_41.3;83.0486_15.8;85.1001_41.3;87.0439_48.2;95.0189_65.5;95.0492_16.2;95.0857_65.5;97.0662_14.1;97.1013_21.0;101.06_155.0;109.101_33.1;111.044_96.5;111.1162_18.3;113.0591_16.2;115.0392_44.8;127.0754_21.0;129.054_158.5;131.0696_16.5;139.0797_19.6;172.0671_20.0;179.1108_16.5;195.0998_34.4;201.1161_13.8;211.1022_14.5;225.1107_32.7;237.1106_18.3;241.1148_15.5;247.1385_16.5;263.1699_14.5;323.226_230.8;324.23_68.9;337.165_14.1;337.1982_18.9;338.2003_51.7;339.2038_27.6;341.2362_792.3;342.241_130.9;356.2104_103.3 43 87 1644 1644_CNP0297487 0.9401856200737614 0.8545760722735198 InChI=1S/C21H28N4O2/c1-15(25-14-23-18-9-3-2-8-17(18)21(25)27)20(26)22-13-16-7-6-12-24-11-5-4-10-19(16)24/h2-3,8-9,14-16,19H,4-7,10-13H2,1H3,(H,22,26) 753.0;1309.0;653.0;958.0;1013.0;1058.0;1113.0;1201.0;808.0;1466.0;908.0;753.0;1553.0;653.0;1201.0;753.0;710.0;753.0;1058.0;1015.0;1001.0;915.0;1058.0;958.0;1048.0;1148.0;710.0;1001.0;405.0;448.0;1158.0;808.0;973.0;1349.0;765.0;1156.0;1506.0 2 55.054:[C]([C][C])[C];57.0699:[C]([C][C])[C];69.0699:[C]([C][C])[C][C];71.0846:[C]([C][C])[C][C];86.0961:[C]([C][C])[C][C][N];91.0545:[c]1[c][c]c([c][c]1)[c];95.0189:[C]([C])n([c][n])c=O;101.06:[C]([C])(C(=N[C])[O])[n];111.044:[C]([C])(C(=[N])[O])n[c][n];112.0756:[C]([C])C(=N[C][C][C])[O];113.0591:[C]([C])(C(=[N])[O])n[c][n];115.0392:[C]([C])(C(=[N])[O])nc=O;127.0754:[C]([C])(C(=N[C])[O])n[c][n];129.054:[c]1[c][c]c2c([c]1)n[c]n[c]2;131.0696:[c]1[c][c]c2c([c]1)n[c]n[c]2;133.0503:[c]1[c][c]c(c([c]1)n[c])c=O;139.0797:[C]1[C][C][N][C][C]1[C]N=[C][O];147.0651:[c]1[c][c]c2c([c]1)n[c]nc2=O;172.0671:[c]1[c][c]c2c([c]1)n[c]n([C][C])c2=O;179.1108:[C]1[C][C][N][C]([C])[C]1[C]N=C([C][C])[O];179.1639:[C]1[C][C][C]2[C]([C][C][C]N2[C]1)[C]N=[C];183.0634:[c]1[c][c]c2c([c]1)n[c]n([C]([C])[C])c2=O;195.0998:[C]([C])[C][C]N=C([C]([C])n([c][n])c=O)[O];207.1956:[C]1[C][C][C]2[C]([C][C][C]N2[C]1)[C]N=[C][C][C];241.1148:[c]1[c][c]c2c([c]1)n[c]n([C]([C])[C]=N[C][C][C])c2=O;247.1385:[c]1[c][c]c([c][c]1)c(n[C]([C])C(=N[C][C][C][C])[O])=O;263.1699:[C]1[C][C][C]2[C]([C][C][C]N2[C]1)[C]N=C([C]n([c])c=O)[O];323.226:[c]1[c][c][c]c([c]1)n[c]n[C]([C])[C]=N[C][C]2[C][C][C]N3[C][C][C][C][C]23;324.23:[c]1[c][c][c]c([c]1)n[c]n[C]([C])[C]=N[C][C]2[C][C][C]N3[C][C][C][C][C]23;337.165:[c]1[c][c]c2c([c]1)n[c]n([C]C(=N[C][C]3[C][C][C][N][C]3[C][C][C])[O])c2=O;337.1982:[c]1[c][c]c2c([c]1)n[c]n([C][C]=N[C][C]3[C][C][C]N4[C][C][C][C][C]34)c2=O;338.2003:[c]1[c][c]c2c([c]1)n[c]n([C][C]=N[C][C]3[C][C][C]N4[C][C][C][C][C]34)c2=O;339.2038:[c]1[c][c][c]c([c]1)n[c]n[C]([C])C(=N[C][C]2[C][C][C]N3[C][C][C][C][C]23)[O];341.2362:[c]1[c][c][c]c([c]1)n[c]n[C]([C])C(=N[C][C]2[C][C][C]N3[C][C][C][C][C]23)[O];342.241:[c]1[c][c][c]c([c]1)n[c]n[C]([C])C(=N[C][C]2[C][C][C]N3[C][C][C][C][C]23)[O];343.2377:[c]1[c][c]c([c][c]1)c(n[C]([C])C(=N[C][C]2[C][C][C]N3[C][C][C][C][C]23)[O])=O;356.2104:[c]1[c][c]c2c([c]1)n[c]n([C]([C])C(=N[C][C]3[C][C][C][N][C]3[C][C][C])[O])c2=O 368.221226136 CNP0405880 C21H28N4O2 55.054:[C4H8-H]+;57.0699:[C4H8]+H+;69.0699:[C5H9]+;71.0846:[C5H9+H]+H+;86.0961:[C5H9N+2H]+H+;91.0545:[C7H4+2H]+H+;95.0189:[C4H5N2O-2H]+;101.06:[C4H7N2O+H]+H+;111.044:[C4H6N3O-H]+;112.0756:[C6H10NO]+;113.0591:[C4H6N3O]+H+;115.0392:[C4H5N2O2+H]+H+;127.0754:[C5H8N3O]+H+;129.054:[C8H5N2]+;131.0696:[C8H5N2+H]+H+;133.0503:[C8H5NO+H]+H+;139.0797:[C7H11N2O]+;147.0651:[C8H5N2O+H]+H+;172.0671:[C10H9N2O-H]+;179.1108:[C10H17N2O-2H]+;179.1639:[C11H17N2+H]+H+;183.0634:[C11H7N2O]+;195.0998:[C9H13N3O2]+;207.1956:[C13H21N2+H]+H+;241.1148:[C14H13N3O+H]+H+;247.1385:[C14H16N2O2+2H]+H+;263.1699:[C14H21N3O2]+;323.226:[C20H26N4]+H+;324.23:[C20H26N4+H]+H+;337.165:[C19H23N4O2-2H]+;337.1982:[C20H23N4O+H]+H+;338.2003:[C20H23N4O+2H]+H+;339.2038:[C20H28N4O-H]+;341.2362:[C20H28N4O]+H+;342.241:[C20H28N4O+H]+H+;343.2377:[C20H27N3O2+H]+H+;356.2104:[C20H26N4O2+H]+H+ UHFFFAOYSA ZUGYYDCHVLFMDE 499.9204189164864 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55.054:[C]([C])([C])[C];57.0699:[C]([C])([C])[C];69.0699:[C]([C])[C]([C])[C];71.0846:[C]([C])[C]([C])[C];79.054:[C]([C][C])[C]([C])[C];81.0696:[C]([C][C])[C]([C])[C];83.0486:[C]([C][C][O])[C][C];85.1001:[C]([C])C([C])([C])[C];87.0439:[C]([C])([C][C][O])[O];97.0662:[C]([C][C][C][C][O])[C];97.1013:[C]([C])C([C])([C])[C][C];101.06:[C]([C])([C][C][O])[C][O];113.0591:[C][C][C][C]([C][O])[C]=O;115.0392:[C]([C][O])([C][C][O])[C]=O;127.0754:[C]([C][C][C]([C][O])[C]=O)[C];129.054:[C]([C])([C]([C][O])[C]=O)[C][O];131.0696:[C]([C][C][O])[C]([C][O])[C][O];139.0797:[C]1[C][C]2[C]C([C]([C]1)[C]2[O])=O;169.0476:[C]1([C][O])[C][C](C([C])([C][O])C1=O)[O];172.0671:[C]1([C])[C]([C][O])C([C]([C][O])[C]1[O])=O;179.1108:[C]1[C][C]([C]([C])[C]([C][C][O])C1([C])[C])[O];183.0634:[C]1([C][O])[C][C](C([C][C])([C][O])C1=O)[O];195.0998:[C]1[C][C]2[C]([C])C(C([C]1)([C]([C])[O])[C]2[O])=O;197.0793:[C]1[C][C]2[C]([C][O])C(C([C]1)([C][O])[C]2[O])=O;201.1161:[C][C][C]1[C]([C][O])C([C]([C]([C])[O])[C]1[O])=O;211.1022:[C]1[C][C]2[C]([C][O])C(C([C]1)([C]([C])[O])[C]2[O])=O;225.1107:[C]1([C])[C]([C][O])C(C([C][C])([C]([C][C])[O])[C]1[O])=O;237.1106:[C]1[C][C]2[C]C(C3([C]1[C]([C][O])[C][C][C]3[O])[C]2[O])=O;241.1148:[C]1([C])[C]([C][O])C([C]([C]([C])[C]([C][O])[C][O])[C]1[O])=O;263.1699:[C]1[C][C][C]([C]2[C]1[C]3[C]([C][C]2[O])C([C])([C])[C][C][C]3[O])[O];323.226:[C]1[C][C]([C][C])[C]([C]2[C]1C3([C][O])[C]([C][C]2[O])C([C])([C])[C][C][C]3[O])[O];324.23:[C]1[C][C]([C][C])[C]([C]2[C]1C3([C][O])[C]([C][C]2[O])C([C])([C])[C][C][C]3[O])[O];337.165:[C]1[C][C]2[C]([C][O])C(C3([C]1C4([C][O])[C]([C][C]3[O])[C][C][C][C]4[O])[C]2[O])=O;337.1982:[C]1[C][C]2[C]C(C3([C]1C4([C][O])[C]([C][C]3[O])C([C])([C])[C][C][C]4[O])[C]2[O])=O;338.2003:[C]1[C][C]2[C]C(C3([C]1C4([C][O])[C]([C][C]3[O])C([C])([C])[C][C][C]4[O])[C]2[O])=O;339.2038:[C]1[C][C]2[C]([C][O])C(C3([C]1[C]([C][O])[C]([C][C]3[O])C([C])([C])[C][C])[C]2[O])=O;341.2362:[C]1[C][C]([C][C][O])[C]([C]2[C]1C3([C][O])[C]([C][C]2[O])C([C])([C])[C][C][C]3[O])[O];342.241:[C]1[C][C]([C][C][O])[C]([C]2[C]1C3([C][O])[C]([C][C]2[O])C([C])([C])[C][C][C]3[O])[O];356.2104:[C]1[C][C](C2([C][O])[C]([C])C3([C]([C][C]2C1([C])[C])[O])[C]([C][C]([C][O])C3=O)[O])[O] 368.219888744 CNP0319380 C20H32O6 55.054:[C4H8-H]+;57.0699:[C4H8]+H+;69.0699:[C5H10-H]+;71.0846:[C5H10]+H+;79.054:[C6H9-2H]+;81.0696:[C6H9]+;83.0486:[C5H9O-2H]+;85.1001:[C6H11+H]+H+;87.0439:[C4H7O2]+;97.0662:[C6H10O-H]+;97.1013:[C7H13]+;101.06:[C5H9O2]+;113.0591:[C6H9O2]+;115.0392:[C5H7O3]+;127.0754:[C7H10O2]+H+;129.054:[C6H9O3]+;131.0696:[C6H10O3]+H+;139.0797:[C8H9O2+H]+H+;169.0476:[C8H10O4-H]+;172.0671:[C8H11O4]+H+;179.1108:[C11H17O2-2H]+;183.0634:[C9H12O4-H]+;195.0998:[C11H14O3]+H+;197.0793:[C10H14O4-H]+;201.1161:[C10H15O4+H]+H+;211.1022:[C11H16O4-H]+;225.1107:[C12H17O4]+;237.1106:[C13H17O4]+;241.1148:[C12H17O5]+;263.1699:[C16H24O3-H]+;323.226:[C19H30O4]+H+;324.23:[C19H30O4+H]+H+;337.165:[C18H26O6-H]+;337.1982:[C19H28O5]+H+;338.2003:[C19H28O5+H]+H+;339.2038:[C19H30O5]+H+;341.2362:[C19H32O5]+H+;342.241:[C19H32O5+H]+H+;356.2104:[C19H30O6+H]+H+ UHFFFAOYSA HYXNSCPSOANLKF 498.6458175770336 55.054_48.2;57.0699_31.7;69.0699_55.1;71.0846_23.8;79.054_18.6;81.0696_41.3;83.0486_15.8;85.1001_41.3;87.0439_48.2;97.0662_14.1;97.1013_21.0;101.06_155.0;113.0591_16.2;115.0392_44.8;127.0754_21.0;129.054_158.5;131.0696_16.5;139.0797_19.6;169.0476_15.5;172.0671_20.0;179.1108_16.5;183.0634_22.0;195.0998_34.4;197.0793_124.0;201.1161_13.8;211.1022_14.5;225.1107_32.7;237.1106_18.3;241.1148_15.5;263.1699_14.5;323.226_230.8;324.23_68.9;337.165_14.1;337.1982_18.9;338.2003_51.7;339.2038_27.6;341.2362_792.3;342.241_130.9;356.2104_103.3 39 87 1644 1644_CNP0319380 0.9223280832766626 0.8444137427541348 InChI=1S/C20H32O6/c1-9-10-6-11(22)15-19(8-21)12(18(2,3)5-4-13(19)23)7-14(24)20(15,16(9)25)17(10)26/h9-15,17,21-24,26H,4-8H2,1-3H3 796.0;696.0;796.0;1056.0;696.0;1156.0;1256.0;1056.0;1244.0;796.0;1492.0;348.0;448.0;1392.0;696.0;696.0;796.0;1492.0;796.0;1392.0;1392.0;1392.0;1392.0;1392.0;1392.0;1392.0;1392.0;1244.0;1256.0;1044.0;1244.0;1056.0;796.0;1492.0;796.0;1392.0;1144.0;1392.0 2 55.054:[C]([C])([C])[C];57.0699:[C]([C])([C])[C];69.0699:[C]([C])[C]([C])[C];71.0846:[C]([C])[C]([C])[C];79.054:[C]([C][C])[C]([C])[C];81.0696:[C]([C][C])[C]([C])[C];83.0486:[C]([C][C][O])[C][C];85.1001:[C]([C])C([C])([C])[C];87.0439:[C]([C])([C][C][O])[O];97.0662:[C]([C])[C][C][C]([C])[O];97.1013:[C]([C])C([C])([C])[C][C];101.06:[C]([C])([C]([C][O])[C])[O];111.044:[C]1([C])[C][C]([C]C1=O)[O];113.0591:[C]([C])([C]([C])[C][O])[C]=O;115.0392:[C]([C])([C]([C]=O)[C][O])[O];127.0754:[C]([C])([C][C][C]([C])[O])[C]=O;129.054:[C]([C])C([C]([C][O])[C][O])=O;131.0696:[C]([C])([C]([C][O])[C][C][O])[O];139.0797:[C]1[C][C]([C]([C][O])[C][C]1[C])[O];179.1108:[C]1[C][C]([C]([C])[C]([C][C][O])C1([C])[C])[O];183.0634:[C]12[C][C]([C]C([C][O])(C([C]1)=O)[C]2[O])[O];195.0656:[C]12[C][C]([C]C([C]([C])[O])(C([C]1)=O)[C]2[O])[O];195.0998:[C]1([C])[C]2[C][C][C]C([C]([C])[O])(C1=O)[C]2[O];197.0793:[C]1([C])[C]2[C][C]([C]C([C][O])(C1=O)[C]2[O])[O];201.1161:[C]1([C])[C]([C][C][O])[C]([C]([C]([C])[O])C1=O)[O];211.1022:[C]1([C])[C]2[C][C]([C]C([C]([C])[O])(C1=O)[C]2[O])[O];225.1107:[C]1([C])[C]2[C][C]([C]C([C]([C][C])[O])(C1=O)[C]2[O])[O];237.1106:[C]1([C])[C]2[C][C]([C]3[C][C][C][C](C3(C1=O)[C]2[O])[O])[O];241.1148:[C]1([C])[C]2[C][C]([C]([C]([C][O])[C][O])[C](C1=O)[C]2[O])[O];323.226:[C]1[C][C](C2([C])[C]([C][C]([C]3[C]2[C]([C][C]([C][C])[C]3[O])[O])[O])C1([C])[C])[O];324.23:[C]1[C][C](C2([C])[C]([C][C]([C]3[C]2[C]([C][C]([C][C])[C]3[O])[O])[O])C1([C])[C])[O];337.165:[C]1[C][C](C2([C][O])[C]([C][C](C34[C]2[C]([C][C]([C]C3=O)[C]4[O])[O])[O])[C]1[C])[O];337.1982:[C]1[C][C]([C]2[C]([C][C](C34[C]2[C]([C][C]([C]([C])C3=O)[C]4[O])[O])[O])C1([C])[C])[O];338.2003:[C]1[C][C]([C]2[C]([C][C](C34[C]2[C]([C][C]([C]([C])C3=O)[C]4[O])[O])[O])C1([C])[C])[O];339.2038:[C]1[C][C](C2([C][O])[C]([C][C](C3([C]2)C([C]([C])[C]([C])[C]3[O])=O)[O])C1([C])[C])[O];341.2362:[C]1[C][C](C2([C][O])[C]([C][C]([C]3[C]2[C]([C][C]([C][C])[C]3[O])[O])[O])C1([C])[C])[O];342.241:[C]1[C][C](C2([C][O])[C]([C][C]([C]3[C]2[C]([C][C]([C][C])[C]3[O])[O])[O])C1([C])[C])[O];356.2104:[C]1([C])[C]2[C][C]([C]3C([C][O])([C]([C][C](C3(C1=O)[C]2[O])[O])C([C])([C])[C])[C][O])[O] 368.219888744 CNP0042111 C20H32O6 55.054:[C4H8-H]+;57.0699:[C4H8]+H+;69.0699:[C5H10-H]+;71.0846:[C5H10]+H+;79.054:[C6H9-2H]+;81.0696:[C6H9]+;83.0486:[C5H9O-2H]+;85.1001:[C6H11+H]+H+;87.0439:[C4H7O2]+;97.0662:[C6H10O-H]+;97.1013:[C7H13]+;101.06:[C5H8O2]+H+;111.044:[C6H7O2]+;113.0591:[C6H9O2]+;115.0392:[C5H6O3]+H+;127.0754:[C7H10O2]+H+;129.054:[C6H8O3]+H+;131.0696:[C6H10O3]+H+;139.0797:[C8H13O2-2H]+;179.1108:[C11H17O2-2H]+;183.0634:[C9H11O4]+;195.0656:[C10H13O4-2H]+;195.0998:[C11H14O3]+H+;197.0793:[C10H14O4-H]+;201.1161:[C10H15O4+H]+H+;211.1022:[C11H16O4-H]+;225.1107:[C12H17O4]+;237.1106:[C13H15O4+H]+H+;241.1148:[C12H17O5]+;323.226:[C19H30O4]+H+;324.23:[C19H30O4+H]+H+;337.165:[C18H26O6-H]+;337.1982:[C19H28O5]+H+;338.2003:[C19H28O5+H]+H+;339.2038:[C19H30O5]+H+;341.2362:[C19H32O5]+H+;342.241:[C19H32O5+H]+H+;356.2104:[C19H30O6+H]+H+ UHFFFAOYSA LIVDSGBMAPJLQG 493.9755344347778 55.054_48.2;57.0699_31.7;69.0699_55.1;71.0846_23.8;79.054_18.6;81.0696_41.3;83.0486_15.8;85.1001_41.3;87.0439_48.2;97.0662_14.1;97.1013_21.0;101.06_155.0;111.044_96.5;113.0591_16.2;115.0392_44.8;127.0754_21.0;129.054_158.5;131.0696_16.5;139.0797_19.6;179.1108_16.5;183.0634_22.0;195.0656_15.8;195.0998_34.4;197.0793_124.0;201.1161_13.8;211.1022_14.5;225.1107_32.7;237.1106_18.3;241.1148_15.5;323.226_230.8;324.23_68.9;337.165_14.1;337.1982_18.9;338.2003_51.7;339.2038_27.6;341.2362_792.3;342.241_130.9;356.2104_103.3 38 87 1644 1644_CNP0042111 0.9184725566421859 0.8440385908284085 InChI=1S/C20H32O6/c1-11(2)13-9-15-18(4,10-14(13)22)8-7-16(20(15,6)25)26-17(23)19(5,24)12(3)21/h12,15-16,21,24-25H,7-10H2,1-6H3 696.0;808.0;1144.0;696.0;1056.0;1492.0;1156.0;1539.0;1392.0;696.0;796.0;1592.0;808.0;908.0;1056.0;796.0;696.0;796.0;796.0;1439.0;696.0;796.0;1392.0;720.0;820.0;1492.0;1392.0;1044.0;1144.0;360.0;1539.0;1256.0;696.0;1539.0;1539.0;1639.0;1056.0;1044.0;1244.0;1056.0;1044.0;1044.0;960.0;1244.0 2 55.054:C([C])([C])=[C];57.0699:[C]([C])([C])[C];69.0699:C([C])([C])=[C][C];71.0846:[C]([C])[C]([C])[C];79.054:C([C])([C])=[C][C][C];81.0696:C([C])([C])=[C][C][C];83.0486:C([C])([C])=[C][C]=O;85.1001:[C]([C])C([C])([C])[C];87.0439:[C]([C])([C]([C])[O])[O];95.0492:C([C])([C])=[C]C([C])=O;95.0857:C([C])([C])=C([C])[C][C];97.0662:C([C])([C])=[C]C([C])=O;97.1013:[C]([C])C([C])([C])[C][C];101.06:[C]([C])C([C])([C]=O)[O];115.0392:[C]([C])C([C])(C(=O)[O])[O];121.1022:C([C])([C])=[C][C][C][C]([C])[C];127.0754:[C]([C][C]([C])[C][C]([C])[O])=O;129.054:[C][C][C]([C]([C])[O])O[C]=O;131.0696:[C][C][C]([C]([C])[O])O[C]=O;133.0503:[C]([C])(C([C])(C(=O)[O])[O])[O];133.102:C([C])([C])=C1[C][C][C]([C])[C][C]1;139.0797:[C]1[C][C](C([C])([C][C]1[C])[O])[O];147.0651:[C]([C])(C([C])(C(=O)O[C])[O])[O];147.1163:C([C])([C])=C1[C][C]C([C])([C])[C][C]1;161.1326:[C]([C])C1([C])[C][C]C([C][C]1)=C([C])[C];165.1607:[C]([C])C1([C])[C][C]C([C][C]1)=C([C])[C];172.0671:[C]([C])C([C])(C(=O)O[C][C]([C])[O])[O];179.1108:[C]([C])=C1[C][C]([C]([C])[C]C1=O)[C]([C])[O];195.0998:[C]1[C][C](C([C])([C]([C])C1([C])[C])[O])O[C]=O;201.1161:[C][C][C]([C]([C])[O])OC(C([C])([C][C])[O])=O;211.1022:[C]1[C][C](C([C])([C]C1([C])[C][C]=O)[O])O[C]=O;225.1107:[C]1[C][C](C([C])([C]([C])C1([C])[C][C]=O)[O])O[C]=O;237.1106:[C]1[C][C](C([C])([C]2[C][C]C([C]C12[C])=O)[O])O[C]=O;241.1148:[C]1[C][C](C([C])([C][C]1[C])[O])OC(C([C])([C][O])[O])=O;263.1699:[C]1[C][C]([C]([C])[C]2[C]C(=C([C])[C])C([C]C12[C])=O)O[C]=O;323.226:[C]1[C][C](C([C])([C]([C][C]=C([C])[C])C1([C])[C])[O])OC(C([C])([C][C])[O])=O;324.23:[C]1[C][C](C([C])([C]([C][C]=C([C])[C])C1([C])[C])[O])OC(C([C])([C][C])[O])=O;337.165:[C]1[C][C](C([C])([C]2[C]C(=[C])C([C]C12[C])=O)[O])OC(C([C])([C]([C])[O])[O])=O;337.1982:[C]1[C][C](C([C])([C]2[C]C(=[C][C])C([C]C12[C])=O)[O])OC(C([C])([C][C])[O])=O;338.2003:[C]1[C][C](C([C])([C]2[C]C(=[C][C])C([C]C12[C])=O)[O])OC(C([C])([C][C])[O])=O;339.2038:[C]1[C][C](C([C])([C]([C][C]=C([C])[C])C1([C])[C])[O])OC(C([C])([C]([C])[O])[O])=O;341.2362:[C]1[C][C](C([C])([C]([C][C]=C([C])[C])C1([C])[C])[O])OC(C([C])([C]([C])[O])[O])=O;342.241:[C]1[C][C](C([C])([C]([C][C]=C([C])[C])C1([C])[C])[O])OC(C([C])([C]([C])[O])[O])=O;356.2104:C([C])([C])=C1[C][C](C([C])([C])[C]C1=O)C([C])([C]OC(C([C])([C]([C])[O])[O])=O)[O] 368.219888744 CNP0215798 C20H32O6 55.054:[C4H6]+H+;57.0699:[C4H7+H]+H+;69.0699:[C5H8]+H+;71.0846:[C5H9+H]+H+;79.054:[C6H8-H]+;81.0696:[C6H9]+;83.0486:[C5H6O]+H+;85.1001:[C6H10+2H]+H+;87.0439:[C4H7O2]+;95.0492:[C6H8O-H]+;95.0857:[C7H10]+H+;97.0662:[C6H8O]+H+;97.1013:[C7H12]+H+;101.06:[C5H8O2]+H+;115.0392:[C5H8O3-H]+;121.1022:[C9H14-H]+;127.0754:[C7H10O2]+H+;129.054:[C6H9O3]+;131.0696:[C6H9O3+H]+H+;133.0503:[C5H9O4]+;133.102:[C10H14-H]+;139.0797:[C8H13O2-2H]+;147.0651:[C6H10O4]+H+;147.1163:[C11H16-H]+;161.1326:[C12H18-H]+;165.1607:[C12H18+2H]+H+;172.0671:[C8H12O4]+;179.1108:[C11H15O2]+;195.0998:[C11H17O3-2H]+;201.1161:[C10H16O4]+H+;211.1022:[C11H15O4]+;225.1107:[C12H17O4]+;237.1106:[C13H17O4]+;241.1148:[C12H19O5-2H]+;263.1699:[C16H21O3+H]+H+;323.226:[C19H30O4]+H+;324.23:[C19H30O4+H]+H+;337.165:[C18H26O6-H]+;337.1982:[C19H27O5+H]+H+;338.2003:[C19H27O5+2H]+H+;339.2038:[C19H32O5-H]+;341.2362:[C19H32O5]+H+;342.241:[C19H32O5+H]+H+;356.2104:[C19H30O6+H]+H+ UHFFFAOYSA XZJZTSNVPYIDKK 493.75607344827074 55.054_48.2;57.0699_31.7;69.0699_55.1;71.0846_23.8;79.054_18.6;81.0696_41.3;83.0486_15.8;85.1001_41.3;87.0439_48.2;95.0492_16.2;95.0857_65.5;97.0662_14.1;97.1013_21.0;101.06_155.0;115.0392_44.8;121.1022_19.3;127.0754_21.0;129.054_158.5;131.0696_16.5;133.0503_25.5;133.102_22.7;139.0797_19.6;147.0651_117.1;147.1163_32.4;161.1326_21.0;165.1607_20.7;172.0671_20.0;179.1108_16.5;195.0998_34.4;201.1161_13.8;211.1022_14.5;225.1107_32.7;237.1106_18.3;241.1148_15.5;263.1699_14.5;323.226_230.8;324.23_68.9;337.165_14.1;337.1982_18.9;338.2003_51.7;339.2038_27.6;341.2362_792.3;342.241_130.9;356.2104_103.3 44 87 1644 1644_CNP0215798 0.9436888892686546 0.8396963831469242 InChI=1S/C20H32O6/c1-7-17(4)10-12(22)20(25)18(5)11(21)8-9-16(2,3)14(18)13(23)15(24)19(20,6)26-17/h7,11,13-15,21,23-25H,1,8-10H2,2-6H3 708.0;696.0;708.0;1056.0;696.0;1156.0;1256.0;1056.0;808.0;796.0;1492.0;796.0;696.0;1156.0;696.0;696.0;1256.0;796.0;808.0;708.0;712.0;1392.0;808.0;708.0;1392.0;1156.0;1392.0;1392.0;1392.0;1392.0;1244.0;1044.0;1256.0;1044.0;1392.0;796.0;1404.0;1056.0;1392.0;1492.0;1044.0 2 55.054:[C](=[C])[C][C];57.0699:[C]([C])([C])[C];69.0699:[C](=[C])[C]([C])[C];71.0846:[C]([C])[C]([C])[C];79.054:[C]([C][C])[C]([C])[C];81.0696:[C]([C][C])[C]([C])[C];83.0486:[C](=[C])C([C])([C])[O];85.1001:[C]([C])C([C])([C])[C];87.0439:[C]([C][C]([C])[O])=O;95.0189:[C](=[C])[C]([C][C]=O)[O];95.0492:[C](=[C])[C]([C])[C][C]=O;97.0662:[C](=[C])[C]([C])[C][C]=O;101.06:[C]([C])([C]([C])[C][O])[O];111.044:[C](=[C])C([C])([C][C]=O)[O];113.0591:[C](=[C])C([C])([C][C]=O)[O];115.0392:[C]([C])([C][O])[C]([C]=O)[O];121.1022:[C]1[C][C][C]([C])[C]C1([C])[C];127.0754:[C](=[C])[C]([C])O[C]([C])[C][O];129.054:[C]([C])([C]([C])[C]([C]=O)[O])[O];131.0696:[C]([C]([C][O])[O])[C]([C])[C][O];139.0797:[C](=[C])C([C])([C][C]=O)O[C][C];169.0476:C1([C][C]([C])OC([C])([C][O])[C]1[O])=O;172.0671:C1([C][C]([C])OC([C])([C][O])[C]1[O])=O;179.1108:[C]1[C][C][C]([C])[C]([C]([C][O])[O])C1([C])[C];183.0634:[C](=[C])[C]1[C]C([C](C([C])([C][O])O1)[O])=O;195.0998:[C](=[C])C1([C])[C]C(C([C][C])([C]([C])O1)[O])=O;197.0793:[C](=[C])C1([C])[C]C([C](C([C])([C][O])O1)[O])=O;201.1161:[C]([C])(C1([C])[C][C]([C]([C]([C])[C]1[O])[O])[O])[O];211.1022:[C](=[C])C1([C])[C]C([C](C([C])([C]([C])[O])O1)[O])=O;225.1107:[C](=[C])C1([C])[C]C(C([C]([C])[C][O])([C]([C])O1)[O])=O;237.1106:[C](=[C])C1([C])[C]C(C([C]([C])[C])(C([C])([C][O])O1)[O])=O;241.1148:C1([C][C]([C])OC2([C])[C]([C]([C][C]([C])C12[O])[O])[O])=O;323.226:[C](=[C])C([C])([C])OC1([C])[C]([C]([C]2C([C])([C])[C][C][C]C2([C])[C]1[O])[O])[O];324.23:[C](=[C])C([C])([C])OC1([C])[C]([C]([C]2C([C])([C])[C][C][C]C2([C])[C]1[O])[O])[O];337.165:[C](=[C])C1([C])[C]C(C2(C3([C])[C]([C][C][C][C]3[C]([C](C2([C])O1)[O])[O])[O])[O])=O;337.1982:[C](=[C])C1([C])[C]C(C2([C]([C])[C]([C]([C](C2([C])O1)[O])[O])C([C])([C])[C][C])[O])=O;338.2003:[C](=[C])C1([C])[C]C(C2([C]([C])[C]([C]([C](C2([C])O1)[O])[O])C([C])([C])[C][C])[O])=O;339.2038:[C](=[C])C1([C])[C]C(C2([C]([C])[C]([C]([C](C2([C])O1)[O])[O])C([C])([C])[C][C])[O])=O;341.2362:[C](=[C])C([C])([C])OC1([C])[C]([C]([C]2C([C])([C])[C][C][C](C2([C])[C]1[O])[O])[O])[O];342.241:[C](=[C])C([C])([C])OC1([C])[C]([C]([C]2C([C])([C])[C][C][C](C2([C])[C]1[O])[O])[O])[O];356.2104:[C]1[C][C](C2([C])[C]([C]([C](C3([C])C2(C([C]C([C])([C])O3)=O)[O])[O])[O])C1([C])[C])[O] 368.219888744 CNP0260308 C20H32O6 55.054:[C4H6]+H+;57.0699:[C4H8]+H+;69.0699:[C5H8]+H+;71.0846:[C5H10]+H+;79.054:[C6H9-2H]+;81.0696:[C6H9]+;83.0486:[C5H8O-H]+;85.1001:[C6H11+H]+H+;87.0439:[C4H5O2+H]+H+;95.0189:[C5H5O2-2H]+;95.0492:[C6H8O-H]+;97.0662:[C6H8O]+H+;101.06:[C5H8O2]+H+;111.044:[C6H8O2-H]+;113.0591:[C6H8O2]+H+;115.0392:[C5H6O3]+H+;121.1022:[C9H14-H]+;127.0754:[C7H11O2]+;129.054:[C6H8O3]+H+;131.0696:[C6H10O3]+H+;139.0797:[C8H11O2]+;169.0476:[C8H11O4-2H]+;172.0671:[C8H11O4]+H+;179.1108:[C11H17O2-2H]+;183.0634:[C9H11O4]+;195.0998:[C11H15O3]+;197.0793:[C10H14O4-H]+;201.1161:[C10H16O4]+H+;211.1022:[C11H14O4]+H+;225.1107:[C12H17O4]+;237.1106:[C13H18O4-H]+;241.1148:[C12H17O5]+;323.226:[C19H30O4]+H+;324.23:[C19H30O4+H]+H+;337.165:[C18H26O6-H]+;337.1982:[C19H30O5-H]+;338.2003:[C19H30O5]+;339.2038:[C19H30O5]+H+;341.2362:[C19H32O5]+H+;342.241:[C19H32O5+H]+H+;356.2104:[C19H30O6+H]+H+ UHFFFAOYSA WPDITXOBNLYZHH 491.2159154054941 55.054_48.2;57.0699_31.7;69.0699_55.1;71.0846_23.8;79.054_18.6;81.0696_41.3;83.0486_15.8;85.1001_41.3;87.0439_48.2;95.0189_65.5;95.0492_16.2;97.0662_14.1;101.06_155.0;111.044_96.5;113.0591_16.2;115.0392_44.8;121.1022_19.3;127.0754_21.0;129.054_158.5;131.0696_16.5;139.0797_19.6;169.0476_15.5;172.0671_20.0;179.1108_16.5;183.0634_22.0;195.0998_34.4;197.0793_124.0;201.1161_13.8;211.1022_14.5;225.1107_32.7;237.1106_18.3;241.1148_15.5;323.226_230.8;324.23_68.9;337.165_14.1;337.1982_18.9;338.2003_51.7;339.2038_27.6;341.2362_792.3;342.241_130.9;356.2104_103.3 41 87 1644 1644_CNP0260308 0.9328293311110984 0.8386086508330827 InChI=1S/C20H32O6/c1-18(16(24)10-21)5-4-13-12(9-18)14(23)6-15-19(13,2)7-11(22)8-20(15,3)17(25)26/h9,11,13-16,21-24H,4-8,10H2,1-3H3,(H,25,26) 1044.0;1044.0;1144.0;348.0;1308.0;448.0;1508.0;1492.0;1144.0;796.0;348.0;448.0;696.0;696.0;1244.0;1639.0;1508.0;1903.0;1144.0;1156.0;796.0;796.0;1156.0;1056.0;796.0;1392.0;796.0;696.0;1044.0;1492.0;1156.0;1056.0;1244.0;1144.0;1492.0;1308.0;1044.0;1492.0;1156.0 2 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368.219888744 CNP0278325 C20H32O6 55.054:[C4H7]+;57.0699:[C4H7+H]+H+;69.0699:[C5H8]+H+;71.0846:[C5H8+2H]+H+;81.0696:[C6H10-H]+;83.0486:[C5H8O-H]+;87.0439:[C4H6O2]+H+;91.0545:[C7H9-2H]+;95.0492:[C6H9O-2H]+;95.0857:[C7H9+H]+H+;97.0662:[C6H10O-H]+;101.06:[C5H10O2-H]+;111.044:[C6H8O2-H]+;113.0591:[C6H8O2]+H+;115.0392:[C5H8O3-H]+;127.0754:[C7H11O2]+;129.054:[C6H10O3-H]+;131.0696:[C6H10O3]+H+;139.0797:[C8H11O2]+;172.0671:[C8H13O4-H]+;179.1108:[C11H16O2-H]+;195.0998:[C11H15O3]+;197.0793:[C10H15O4-2H]+;201.1161:[C10H15O4+H]+H+;211.1022:[C11H16O4-H]+;225.1107:[C12H16O4]+H+;237.1106:[C13H17O4]+;241.1148:[C12H18O5-H]+;247.1385:[C15H20O3-H]+;263.1699:[C16H23O3]+;323.226:[C19H30O4]+H+;324.23:[C19H30O4+H]+H+;337.165:[C18H26O6-H]+;337.1982:[C19H28O5]+H+;338.2003:[C19H28O5+H]+H+;339.2038:[C19H30O5]+H+;341.2362:[C19H30O5+2H]+H+;342.241:[C19H31O5+2H]+H+;356.2104:[C19H30O6+H]+H+ UHFFFAOYSA FJBWCWBKGXWYSR 490.5796003814168 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368.219888744 CNP0151571 C20H32O6 55.054:[C4H6]+H+;57.0699:[C4H6+2H]+H+;69.0699:[C5H9]+;71.0846:[C5H9+H]+H+;81.0696:[C6H10-H]+;83.0486:[C5H9O-2H]+;85.1001:[C6H10+2H]+H+;87.0439:[C4H7O2]+;97.0662:[C6H10O-H]+;101.06:[C5H8O2]+H+;111.044:[C6H7O2]+;113.0591:[C6H9O2]+;115.0392:[C5H6O3]+H+;127.0754:[C7H10O2]+H+;129.054:[C6H8O3]+H+;139.0797:[C8H13O2-2H]+;179.1108:[C11H17O2-2H]+;183.0634:[C9H11O4]+;195.0656:[C10H13O4-2H]+;195.0998:[C11H14O3]+H+;197.0793:[C10H14O4-H]+;201.1161:[C10H15O4+H]+H+;211.1022:[C11H16O4-H]+;225.1107:[C12H17O4]+;237.1106:[C13H16O4]+H+;241.1148:[C12H17O5]+;323.226:[C19H30O4]+H+;324.23:[C19H30O4+H]+H+;337.165:[C18H26O6-H]+;337.1982:[C19H28O5]+H+;338.2003:[C19H28O5+H]+H+;339.2038:[C19H30O5]+H+;341.2362:[C19H32O5]+H+;342.241:[C19H32O5+H]+H+;356.2104:[C19H30O6+H]+H+ UHFFFAOYSA AQYRXDPKSDBFIU 489.8266347614697 55.054_48.2;57.0699_31.7;69.0699_55.1;71.0846_23.8;81.0696_41.3;83.0486_15.8;85.1001_41.3;87.0439_48.2;97.0662_14.1;101.06_155.0;111.044_96.5;113.0591_16.2;115.0392_44.8;127.0754_21.0;129.054_158.5;139.0797_19.6;179.1108_16.5;183.0634_22.0;195.0656_15.8;195.0998_34.4;197.0793_124.0;201.1161_13.8;211.1022_14.5;225.1107_32.7;237.1106_18.3;241.1148_15.5;323.226_230.8;324.23_68.9;337.165_14.1;337.1982_18.9;338.2003_51.7;339.2038_27.6;341.2362_792.3;342.241_130.9;356.2104_103.3 35 87 1644 1644_CNP0151571 0.9150474552710312 0.8346301967445693 InChI=1S/C21H28N4O2/c1-24-21(27)17-9-3-2-8-16(17)18(23-24)13-20(26)22-14-15-7-6-12-25-11-5-4-10-19(15)25/h2-3,8-9,15,19H,4-7,10-14H2,1H3,(H,22,26) 753.0;653.0;958.0;1013.0;1058.0;1113.0;1158.0;765.0;1466.0;568.0;468.0;1509.0;653.0;1059.0;753.0;1672.0;753.0;1466.0;1509.0;1058.0;1001.0;958.0;959.0;1001.0;1201.0;1001.0;511.0;1001.0;853.0;448.0;1201.0;808.0;973.0;1657.0;1156.0;1877.0 2 55.054:[C]([C][C])[C];57.0699:[C]([C][C])[C];69.0699:[C]([C][C])[C][C];71.0846:[C]([C][C])[C][C];86.0961:[C]([C][C])[C][C][N];91.0545:[c]1[c][c]c([c][c]1)[c];95.0189:[c]([C]C(=N[C])[O])[n];101.06:[c]([C][C][O])nn[C];105.0698:[c]1[c][c]c([c][c]1)[c][C];111.044:[c]([C]C(=[N])[O])nn[C];112.0756:[C]([C][C])[C][C]N=[C][O];113.0591:[c]([C]C(=[N])[O])nn[C];115.0392:[c]1[c][c]c([c][c]1)c([C])[n];127.0754:[c]([C]C(=N[C])[O])nn[C];129.054:[c]1[c][c]c([c][c]1)[c]nn[C];131.0696:[c]1[c][c]c([c][c]1)[c]nn[C];133.0503:[c]1[c][c][c]c([c]1)c(n[C])=O;139.0797:[C]1[C][C][N][C][C]1[C]N=[C][O];147.0651:[c]1[c][c]c2c([c]1)c(nn[c]2)=O;172.0671:[c]1[c][c]c2c([c]1)c(n([C])nc2[C])=O;179.1108:[C]1[C][C][N][C]([C][C])[C]1[C]N=C([C])[O];179.1639:[C]1[C][C][C]2[C]([C][C][C]N2[C]1)[C]N=[C];183.0634:[c]1[c][c]c2c([c]1)c(n([C])nc2[C][C])=O;201.1161:[c]1[c][c]c([c][c]1)[c][C]C(=N[C][C][C][C])[O];241.1148:[c]1[c][c]c2c([c]1)c(n([C])nc2[C][C]=N[C][C][C])=O;247.1385:[C]([C][C])[C][C]N=C([C]c1c([c])[c]c(n([C])n1)=O)[O];323.226:[c]1[c][c]c([c][c]1)c([C][C]=N[C][C]2[C][C][C]N3[C][C][C][C][C]23)nn[C];324.23:[c]1[c][c]c([c][c]1)c([C][C]=N[C][C]2[C][C][C]N3[C][C][C][C][C]23)nn[C];337.165:[c]1[c][c]c2c([c]1)c(nnc2[C]C(=N[C][C]3[C][C][C][N][C]3[C][C][C])[O])=O;337.1982:[c]1[c][c]c2c([c]1)c(nnc2[C][C]=N[C][C]3[C][C][C]N4[C][C][C][C][C]34)=O;338.2003:[c]1[c][c]c(c([c]1)c=O)c([C]C(=N[C][C]2[C][C][C]N3[C][C][C][C][C]23)[O])[n];339.2038:[c]1[c][c]c(c([c]1)c=O)c([C]C(=N[C][C]2[C][C][C]N3[C][C][C][C][C]23)[O])[n];341.2362:[c]1[c][c]c([c][c]1)c([C]C(=N[C][C]2[C][C][C]N3[C][C][C][C][C]23)[O])nn[C];342.241:[c]1[c][c]c([c][c]1)c([C]C(=N[C][C]2[C][C][C]N3[C][C][C][C][C]23)[O])nn[C];343.2377:[c]1[c][c]c(c([c]1)c(n[C])=O)[c][C]C(=N[C][C]2[C][C][C]N([C][C])[C]2[C])[O];356.2104:[c]1[c][c]c2c([c]1)c(n([C])nc2[C]C(=N[C][C]3[C][C][C][N][C]3[C][C][C])[O])=O 368.221226136 CNP0400175 C21H28N4O2 55.054:[C4H8-H]+;57.0699:[C4H8]+H+;69.0699:[C5H9]+;71.0846:[C5H9+H]+H+;86.0961:[C5H9N+2H]+H+;91.0545:[C7H4+2H]+H+;95.0189:[C4H5N2O-2H]+;101.06:[C4H6N2O+2H]+H+;105.0698:[C8H6+2H]+H+;111.044:[C4H6N3O-H]+;112.0756:[C6H10NO]+;113.0591:[C4H6N3O]+H+;115.0392:[C8H6N-H]+;127.0754:[C5H8N3O]+H+;129.054:[C8H7N2-2H]+;131.0696:[C8H7N2]+;133.0503:[C8H7NO]+;139.0797:[C7H11N2O]+;147.0651:[C8H4N2O+2H]+H+;172.0671:[C10H9N2O-H]+;179.1108:[C10H17N2O-2H]+;179.1639:[C11H17N2+H]+H+;183.0634:[C11H7N2O]+;201.1161:[C13H14NO]+H+;241.1148:[C14H13N3O+H]+H+;247.1385:[C13H16N3O2]+H+;323.226:[C20H26N4]+H+;324.23:[C20H26N4+H]+H+;337.165:[C19H23N4O2-2H]+;337.1982:[C20H23N4O+H]+H+;338.2003:[C20H25N3O2-H]+;339.2038:[C20H25N3O2]+;341.2362:[C20H28N4O]+H+;342.241:[C20H28N4O+H]+H+;343.2377:[C20H26N3O2+2H]+H+;356.2104:[C20H26N4O2+H]+H+ UHFFFAOYSA AMSVRKNGGBAKKR 488.2522353882941 55.054_48.2;57.0699_31.7;69.0699_55.1;71.0846_23.8;86.0961_18.6;91.0545_19.3;95.0189_65.5;101.06_155.0;105.0698_13.8;111.044_96.5;112.0756_15.2;113.0591_16.2;115.0392_44.8;127.0754_21.0;129.054_158.5;131.0696_16.5;133.0503_25.5;139.0797_19.6;147.0651_117.1;172.0671_20.0;179.1108_16.5;179.1639_19.3;183.0634_22.0;201.1161_13.8;241.1148_15.5;247.1385_16.5;323.226_230.8;324.23_68.9;337.165_14.1;337.1982_18.9;338.2003_51.7;339.2038_27.6;341.2362_792.3;342.241_130.9;343.2377_17.9;356.2104_103.3 36 87 1644 1644_CNP0400175 0.8792470798833141 0.8300065942387779 InChI=1S/C21H28N4O2/c26-20(22-14-16-6-5-12-24-11-4-3-9-19(16)24)10-13-25-15-23-18-8-2-1-7-17(18)21(25)27/h1-2,7-8,15-16,19H,3-6,9-14H2,(H,22,26) 753.0;1757.0;653.0;958.0;1013.0;1058.0;1113.0;1466.0;1013.0;1113.0;753.0;1553.0;653.0;1201.0;753.0;710.0;753.0;1058.0;1015.0;1001.0;915.0;1058.0;958.0;1048.0;1001.0;710.0;1001.0;405.0;448.0;1158.0;808.0;973.0;1349.0;765.0;1156.0;1506.0 2 55.054:[C]([C][C])[C];57.0699:[C]([C][C])[C];69.0699:[C]([C][C])[C][C];71.0846:[C]([C][C])[C][C];86.0961:[C]([C][C])[C][C][N];91.0545:[c]1[c][c]c([c][c]1)[c];95.0189:[C]([C])n([c][n])c=O;101.06:[C]([C]C(=N[C])[O])[n];111.044:[C]([C]C(=[N])[O])n[c][n];112.0756:[C][C]C(=N[C][C][C])[O];113.0591:[C]([C]C(=[N])[O])n[c][n];115.0392:[C]([C]C(=[N])[O])nc=O;127.0754:[C]([C]C(=N[C])[O])n[c][n];129.054:[c]1[c][c]c2c([c]1)n[c]n[c]2;131.0696:[c]1[c][c][c]c([c]1)n[c]n[C];133.0503:[c]1[c][c]c(c([c]1)n[c])c=O;139.0797:[C]1[C][C][N][C][C]1[C]N=[C][O];147.0651:[c]1[c][c]c2c([c]1)n[c]nc2=O;172.0671:[c]1[c][c]c2c([c]1)n[c]n([C][C])c2=O;179.1108:[C]1[C][C][N][C]([C])[C]1[C]N=C([C][C])[O];179.1639:[C]1[C][C][C]2[C]([C][C][C]N2[C]1)[C]N=[C];183.0634:[c]1[c][c]c2c([c]1)n[c]n([C][C][C])c2=O;195.0998:[C]([C])[C][C]N=C([C][C]n([c][n])c=O)[O];207.1956:[C]1[C][C][C]2[C]([C][C][C]N2[C]1)[C]N=[C][C][C];241.1148:[c]1[c][c]c2c([c]1)n[c]n([C][C][C]=N[C][C][C])c2=O;247.1385:[c]1[c][c]c([c][c]1)c(n[C][C]C(=N[C][C][C][C])[O])=O;263.1699:[C]1[C][C]N([C][C])[C]([C])[C]1[C]N=C([C][C]n([c])c=O)[O];323.226:[c]1[c][c][c]c([c]1)n[c]n[C][C][C]=N[C][C]2[C][C][C]N3[C][C][C][C][C]23;324.23:[c]1[c][c][c]c([c]1)n[c]n[C][C][C]=N[C][C]2[C][C][C]N3[C][C][C][C][C]23;337.1982:[c]1[c][c]c2c([c]1)n[c]n([C][C][C]=N[C][C]3[C][C][C][N][C]3[C][C][C])c2=O;338.2003:[c]1[c][c]c2c([c]1)n[c]n([C][C][C]=N[C][C]3[C][C][C][N][C]3[C][C][C])c2=O;339.2038:[c]1[c][c][c]c([c]1)n[c]n[C][C]C(=N[C][C]2[C][C][C]N3[C][C][C][C][C]23)[O];341.2362:[c]1[c][c][c]c([c]1)n[c]n[C][C]C(=N[C][C]2[C][C][C]N3[C][C][C][C][C]23)[O];342.241:[c]1[c][c][c]c([c]1)n[c]n[C][C]C(=N[C][C]2[C][C][C]N3[C][C][C][C][C]23)[O];343.2377:[c]1[c][c]c([c][c]1)c(n[C][C]C(=N[C][C]2[C][C][C]N3[C][C][C][C][C]23)[O])=O;356.2104:[c]1[c][c]c2c([c]1)n[c]n([C][C]C(=N[C][C]3[C][C][C][N][C]3[C][C][C])[O])c2=O 368.221226136 CNP0405720 C21H28N4O2 55.054:[C4H8-H]+;57.0699:[C4H8]+H+;69.0699:[C5H9]+;71.0846:[C5H9+H]+H+;86.0961:[C5H9N+2H]+H+;91.0545:[C7H4+2H]+H+;95.0189:[C4H5N2O-2H]+;101.06:[C4H7N2O+H]+H+;111.044:[C4H6N3O-H]+;112.0756:[C6H10NO]+;113.0591:[C4H6N3O]+H+;115.0392:[C4H5N2O2+H]+H+;127.0754:[C5H8N3O]+H+;129.054:[C8H5N2]+;131.0696:[C8H7N2]+;133.0503:[C8H5NO+H]+H+;139.0797:[C7H11N2O]+;147.0651:[C8H5N2O+H]+H+;172.0671:[C10H9N2O-H]+;179.1108:[C10H17N2O-2H]+;179.1639:[C11H17N2+H]+H+;183.0634:[C11H7N2O]+;195.0998:[C9H13N3O2]+;207.1956:[C13H21N2+H]+H+;241.1148:[C14H13N3O+H]+H+;247.1385:[C14H16N2O2+2H]+H+;263.1699:[C14H22N3O2-H]+;323.226:[C20H26N4]+H+;324.23:[C20H26N4+H]+H+;337.1982:[C20H24N4O]+H+;338.2003:[C20H24N4O+H]+H+;339.2038:[C20H28N4O-H]+;341.2362:[C20H28N4O]+H+;342.241:[C20H28N4O+H]+H+;343.2377:[C20H27N3O2+H]+H+;356.2104:[C20H26N4O2+H]+H+ UHFFFAOYSA BROSYYDBLSXQBO 485.547463541068 55.054_48.2;57.0699_31.7;69.0699_55.1;71.0846_23.8;86.0961_18.6;91.0545_19.3;95.0189_65.5;101.06_155.0;111.044_96.5;112.0756_15.2;113.0591_16.2;115.0392_44.8;127.0754_21.0;129.054_158.5;131.0696_16.5;133.0503_25.5;139.0797_19.6;147.0651_117.1;172.0671_20.0;179.1108_16.5;179.1639_19.3;183.0634_22.0;195.0998_34.4;207.1956_16.5;241.1148_15.5;247.1385_16.5;263.1699_14.5;323.226_230.8;324.23_68.9;337.1982_18.9;338.2003_51.7;339.2038_27.6;341.2362_792.3;342.241_130.9;343.2377_17.9;356.2104_103.3 36 87 1644 1644_CNP0405720 0.8738965412927465 0.8292314157734548 InChI=1S/C20H32O6/c1-10-11-5-6-12-16(24)20(11,9-19(12,4)26)8-14(22)17(25)18(2,3)15(23)7-13(10)21/h11-16,21-24,26H,1,5-9H2,2-4H3 1056.0;1256.0;1056.0;1156.0;1256.0;1256.0;1492.0;1392.0;1156.0;796.0;796.0;696.0;1144.0;696.0;696.0;796.0;1056.0;1044.0;712.0;696.0;1156.0;796.0;1044.0;1044.0;796.0;696.0;1044.0;1144.0;796.0;1244.0;1044.0;1244.0;696.0;1044.0;796.0;1044.0;1256.0 2 55.054:[C]([C])([C])[C];57.0699:[C]([C])([C])[C];69.0699:[C]([C])[C]([C])[C];71.0846:[C]([C])[C]([C])[C];79.054:[C]([C][C][C]=[C])[C];81.0696:[C]([C][C][C]=[C])[C];83.0486:[C](=[C])[C][C][C][O];87.0439:C([C][O])([C][C])=O;95.0492:[C]([C])C([C])([C])[C]=O;97.0662:[C][C][C]C(=[C])[C][O];101.06:[C](=[C])[C]([C][C][O])[O];111.044:C([C])(C([C])([C])[C][O])=O;113.0591:[C]([C])(C([C])([C])[C]=O)[O];115.0392:C([C][O])([C]([C])[C][O])=O;127.0754:[C](=[C])[C]([C][C]([C][C])[O])[O];129.054:C([C][O])(C([C])([C])[C][O])=O;131.0696:C([C][O])(C([C])([C])[C][O])=O;139.0797:[C]1[C][C][C]2[C][C]([C]1[C]2[O])[O];172.0671:[C]([C][C]([C]([C])C([C]([C])[O])=O)[O])[O];179.1108:[C]1[C][C]([C]=[C])[C]2[C]C([C])([C]1[C]2[O])[O];183.0634:[C](=[C])[C]([C][C]([C]([C])C([C][O])=O)[O])[O];195.0998:[C]1[C][C](C(=[C])[C][O])[C]2[C][C]([C]1[C]2[O])[O];197.0793:[C](=[C])[C]([C][C]([C]([C])C([C]([C])[O])=O)[O])[O];201.1161:[C](=[C])[C]([C][C](C([C])([C])C([C][O])=O)[O])[O];211.1022:[C]1[C][C]C2([C][C]([C]=O)[O])[C][C]([C]1[C]2[O])[O];225.1107:[C]1[C][C]C2([C][C]([C]=O)[O])[C]C([C])([C]1[C]2[O])[O];237.1106:[C]1[C][C]([C]=[C])C2([C][C]([C]=O)[O])[C][C]([C]1[C]2[O])[O];247.1385:[C]1[C][C]C2([C][C]C([C]([C])[C])=O)[C]C([C])([C]1[C]2[O])[O];323.226:[C]1[C][C](C(=[C])[C][C][C]([C]([C])[C])[O])C2([C][C][O])[C]C([C])([C]1[C]2[O])[O];324.23:[C]1[C][C](C(=[C])[C][C][C]([C]([C])[C])[O])C2([C][C][O])[C]C([C])([C]1[C]2[O])[O];337.165:[C]1[C][C]2C(=[C])[C]([C][C]([C]C([C]([C]C32[C]C([C])([C]1[C]3[O])[O])[O])=O)[O])[O];337.1982:[C]1[C][C]([C]=[C])C2([C][C](C(C([C])([C])[C]([C])[O])=O)[O])[C]C([C])([C]1[C]2[O])[O];338.2003:[C]1[C][C]([C]=[C])C2([C][C](C(C([C])([C])[C]([C])[O])=O)[O])[C]C([C])([C]1[C]2[O])[O];339.2038:[C]1[C][C]([C]=[C])C2([C][C](C(C([C])([C])[C]([C])[O])=O)[O])[C]C([C])([C]1[C]2[O])[O];341.2362:[C]1[C][C](C(=[C])[C]([C][C]([C]([C])[C])[O])[O])C2([C][C][O])[C]C([C])([C]1[C]2[O])[O];342.241:[C]1[C][C](C(=[C])[C]([C][C]([C]([C])[C])[O])[O])C2([C][C][O])[C]C([C])([C]1[C]2[O])[O];356.2104:[C]1[C][C]2[C][C]([C][C](C([C])([C])C([C]([C]C32[C]C([C])([C]1[C]3[O])[O])[O])=O)[O])[O] 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55.054_48.2;57.0699_31.7;69.0699_55.1;71.0846_23.8;79.054_18.6;81.0696_41.3;83.0486_15.8;87.0439_48.2;95.0492_16.2;97.0662_14.1;101.06_155.0;111.044_96.5;113.0591_16.2;115.0392_44.8;127.0754_21.0;129.054_158.5;131.0696_16.5;139.0797_19.6;172.0671_20.0;179.1108_16.5;183.0634_22.0;195.0998_34.4;197.0793_124.0;201.1161_13.8;211.1022_14.5;225.1107_32.7;237.1106_18.3;247.1385_16.5;323.226_230.8;324.23_68.9;337.165_14.1;337.1982_18.9;338.2003_51.7;339.2038_27.6;341.2362_792.3;342.241_130.9;356.2104_103.3 37 87 1644 1644_CNP0341866 0.9140683325312197 0.829184775823983 InChI=1S/C20H32O6/c1-10-11-5-6-12-17(25)20(11,9-19(12,4)26)16(24)8-15(23)18(2,3)14(22)7-13(10)21/h11-14,16-17,21-22,24-26H,1,5-9H2,2-4H3 1056.0;1256.0;1056.0;1056.0;1156.0;1256.0;1492.0;1392.0;796.0;796.0;796.0;696.0;1144.0;696.0;696.0;796.0;1056.0;1044.0;712.0;696.0;1244.0;796.0;1392.0;796.0;1044.0;1144.0;1044.0;1144.0;796.0;1592.0;1044.0;1244.0;1144.0;1044.0;796.0;1044.0;1256.0 2 55.054:[C]([C])([C])[C];57.0699:[C]([C])([C])[C];69.0699:[C]([C])[C]([C])[C];71.0846:[C]([C])[C]([C])[C];79.054:[C]([C][C][C]=[C])[C];81.0696:[C]([C][C][C]=[C])[C];83.0486:C([C])([C]([C])[C])=O;87.0439:[C]([C])([C][O])[C]=O;95.0492:C([C][C])([C]([C])[C])=O;97.0662:[C][C][C]C(=[C])[C][O];101.06:[C](=[C])[C]([C][C][O])[O];111.044:[C]([C])([C]([C])C([C])=O)[O];113.0591:[C]([C])(C([C])([C])[C]=O)[O];115.0392:[C]([C][C]([C][C][O])[O])=O;127.0754:[C]([C])(C([C])([C])C([C])=O)[O];129.054:[C]([C][C]([C]([C])[C]=O)[O])[O];131.0696:[C]([C][C]([C]([C])[C]=O)[O])[O];139.0797:[C]1[C][C][C]2[C][C]([C]1[C]2[O])[O];172.0671:[C]([C][C]([C]([C])C([C][C][O])=O)[O])[O];179.1108:[C]1[C][C]([C]=[C])[C]2[C]C([C])([C]1[C]2[O])[O];183.0634:[C]([C][C]([C]1[C]C([C])([C][C]1[O])[O])[O])=O;195.0998:[C]1[C][C](C(=[C])[C][O])[C]2[C][C]([C]1[C]2[O])[O];197.0793:[C](=[C])[C]([C][C]([C]([C])C([C][C][O])=O)[O])[O];201.1161:[C](=[C])[C]([C][C]([C]([C])C([C][C][O])=O)[O])[O];211.1022:[C]1[C][C]C2([C][C]([C]1[C]2[O])[O])[C]([C][C]=O)[O];225.1107:[C]1[C][C]C2([C]C([C])([C]1[C]2[O])[O])[C]([C][C]=O)[O];237.1106:[C]1[C][C]([C]=[C])C2([C][C]([C]1[C]2[O])[O])[C]([C][C]=O)[O];247.1385:[C]1[C][C]C2([C]C([C])([C]1[C]2[O])[O])[C][C]C([C]([C])[C])=O;323.226:[C]1[C][C](C(=[C])[C][C][C]([C]([C])[C])[O])C2([C]C([C])([C]1[C]2[O])[O])[C]([C])[O];324.23:[C]1[C][C](C(=[C])[C][C][C]([C]([C])[C])[O])C2([C]C([C])([C]1[C]2[O])[O])[C]([C])[O];337.165:[C]1[C][C]2C(=[C])[C]([C][C]([C]C([C][C](C32[C]C([C])([C]1[C]3[O])[O])[O])=O)[O])[O];337.1982:[C]1[C][C]([C]=[C])C2([C]C([C])([C]1[C]2[O])[O])[C]([C]C(C([C])([C])[C]([C])[O])=O)[O];338.2003:[C]1[C][C]([C]=[C])C2([C]C([C])([C]1[C]2[O])[O])[C]([C]C(C([C])([C])[C]([C])[O])=O)[O];339.2038:[C]1[C][C]([C]=[C])C2([C]C([C])([C]1[C]2[O])[O])[C]([C]C(C([C])([C])[C]([C])[O])=O)[O];341.2362:[C]1[C][C](C(=[C])[C]([C][C]([C]([C])[C])[O])[O])C2([C]C([C])([C]1[C]2[O])[O])[C]([C])[O];342.241:[C]1[C][C](C(=[C])[C]([C][C]([C]([C])[C])[O])[O])C2([C]C([C])([C]1[C]2[O])[O])[C]([C])[O];356.2104:[C]1[C][C]2[C][C]([C][C](C([C])([C])C([C][C](C32[C]C([C])([C]1[C]3[O])[O])[O])=O)[O])[O] 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55.054:[C]([C])=[C][C];57.0699:[C][C][C][C];69.0699:[C]([C][C])=[C][C];79.054:[C]([C][C])=C([C])[C];81.0696:[C]([C][C][C])=[C][C];83.0486:[C][C]=C([C])[C][O];87.0439:[C]([C]=[C][C][O])[O];95.0492:[C][C]C(=[C][C])[C][O];97.0662:[C][C]C(=[C][C])[C][O];101.06:[C]([C]=C([C])[C][O])[O];113.0591:[C]([C][C][C][O])[C][C][O];115.0392:[C]([C])[C]([C][O])C(=O)[O];127.0754:[C]([C]C(=[C])[C][O])[C][C][O];129.054:[C]([C])[C][C]([C][O])C(=O)[O];131.0696:[C]([C])[C][C]([C][O])C(=O)[O];139.0797:[C]([C]C(=[C][C])[C][O])[C][C][O];183.0634:[C]1([C])[C]C([C][C]1[C][O])([C][O])C(=O)[O];195.0998:[C]=1[C][C][C]C([C][C][C])([C]([C]1)[O])C(=O)[O];197.0793:[C]1([C])[C]C([C]C1([C])[C][O])([C][O])C(=O)[O];201.1161:[C]1([C])[C]C([C]C1([C])[C][O])([C][O])C(=O)[O];211.1022:[C]=1[C][C][C]([C][C][O])[C]([C](C1[C])[O])C(=O)[O];225.1107:[C]=1[C][C][C]([C]([C])[C][O])[C]([C](C1[C])[O])C(=O)[O];237.1106:[C]=1[C][C][C]2[C]([C][O])[C]([C])[C]C2([C]([C]1)[O])C(=O)[O];247.1385:[C]=1[C][C][C]2[C]([C][C])[C]([C])[C]C2([C](C1[C])[O])C(=O)[O];263.1699:[C]=1[C][C][C]2C([C][C])([C])[C]([C])[C]C2([C](C1[C])[O])C(=O)[O];323.226:[C]=1[C][C][C]2C([C][C]C(=[C][C][O])[C][O])([C][O])[C]([C])[C][C]2[C](C1[C])[O];324.23:[C]=1[C][C][C]2C([C][C]C(=[C][C][O])[C][O])([C][O])[C]([C])[C][C]2[C](C1[C])[O];337.165:[C]=1[C][C][C]2C([C][C]C(=[C][C][O])[C][O])([C][O])[C][C]C2([C]([C]1)[O])C(=O)[O];337.1982:[C]=1[C][C][C]2C([C][C]C(=[C])[C][O])([C][O])[C]([C])[C]C2([C](C1[C])[O])C(=O)[O];338.2003:[C]=1[C][C][C]2C([C][C]C(=[C])[C][O])([C][O])[C]([C])[C]C2([C](C1[C])[O])C(=O)[O];339.2038:[C]([C][C][C]1C([C][C]C(=[C][C][O])[C][O])([C][O])[C]([C])[C][C]1C(=O)[O])=[C][C];341.2362:[C]([C]C(=[C][C][O])[C][O])C1([C][O])[C]([C])[C]C([C]1[C])([C](C([C])=[C])[O])[C][O];342.241:[C]([C])[C]1C([C][C]C(=[C][C][O])[C][O])([C][O])[C]([C])[C]C1([C]([C][C])[O])[C][O];356.2104:[C]([C]C(=[C][C][O])[C][O])C1([C][O])[C]([C])[C]C([C]1[C])([C](C([C])=[C])[O])C(=O)[O] 368.219888744 CNP0278281 C20H32O6 55.054:[C4H6]+H+;57.0699:[C4H6+2H]+H+;69.0699:[C5H8]+H+;79.054:[C6H7]+;81.0696:[C6H9]+;83.0486:[C5H7O]+;87.0439:[C4H7O2]+;95.0492:[C6H9O-2H]+;97.0662:[C6H9O]+;101.06:[C5H9O2]+;113.0591:[C6H10O2-H]+;115.0392:[C5H6O3]+H+;127.0754:[C7H11O2]+;129.054:[C6H9O3]+;131.0696:[C6H9O3+H]+H+;139.0797:[C8H12O2-H]+;183.0634:[C9H13O4-2H]+;195.0998:[C11H15O3]+;197.0793:[C10H15O4-2H]+;201.1161:[C10H15O4+H]+H+;211.1022:[C11H15O4]+;225.1107:[C12H17O4]+;237.1106:[C13H18O4-H]+;247.1385:[C15H21O3-2H]+;263.1699:[C16H23O3]+;323.226:[C19H30O4]+H+;324.23:[C19H30O4+H]+H+;337.165:[C18H26O6-H]+;337.1982:[C19H28O5]+H+;338.2003:[C19H28O5+H]+H+;339.2038:[C19H30O5]+H+;341.2362:[C19H30O5+2H]+H+;342.241:[C19H31O5+2H]+H+;356.2104:[C19H30O6+H]+H+ UHFFFAOYSA UUDSPMUGOPDOKA 481.345510716468 55.054_48.2;57.0699_31.7;69.0699_55.1;79.054_18.6;81.0696_41.3;83.0486_15.8;87.0439_48.2;95.0492_16.2;97.0662_14.1;101.06_155.0;113.0591_16.2;115.0392_44.8;127.0754_21.0;129.054_158.5;131.0696_16.5;139.0797_19.6;183.0634_22.0;195.0998_34.4;197.0793_124.0;201.1161_13.8;211.1022_14.5;225.1107_32.7;237.1106_18.3;247.1385_16.5;263.1699_14.5;323.226_230.8;324.23_68.9;337.165_14.1;337.1982_18.9;338.2003_51.7;339.2038_27.6;341.2362_792.3;342.241_130.9;356.2104_103.3 34 87 1644 1644_CNP0278281 0.9055135784661031 0.8219966971434602 InChI=1S/C20H32O6/c1-15(2)6-4-7-16(3)12(15)5-8-17-9-18(24,11-21)19(25,10-17)13(22)14(23)20(16,17)26/h12-13,21-22,24-26H,4-11H2,1-3H3 796.0;696.0;796.0;1056.0;696.0;1156.0;1492.0;1492.0;696.0;796.0;348.0;448.0;1392.0;696.0;696.0;796.0;1492.0;1492.0;796.0;1044.0;1392.0;1244.0;1044.0;1492.0;1144.0;1392.0;1392.0;1244.0;1392.0;1392.0;1492.0;1392.0;1392.0;1392.0;1492.0;1392.0;1392.0;696.0;1392.0;1492.0 2 55.054:[C]([C])([C])[C];57.0699:[C]([C])([C])[C];69.0699:[C]([C])[C]([C])[C];71.0846:[C]([C])[C]([C])[C];81.0696:[C][C][C][C]([C])[C];83.0486:[C]([C])[C]([C])[C][O];85.1001:[C]([C][C])[C]([C])[C];87.0439:[C][C][C]([C][O])[O];95.0857:[C]([C])[C]([C])[C][C][C];97.0662:[C][C][C][C]([C])[C][O];97.1013:[C]([C])C([C])([C])[C][C];101.06:[C]([C])[C][C]([C][O])[O];107.0847:[C]1[C][C][C]([C])[C][C]1[C];109.101:[C]1[C][C][C]([C])[C][C]1[C];111.044:[C]([C])[C]([C])[C]([C]=O)[O];111.1162:[C]1[C][C][C]([C])[C][C]1[C];113.0591:[C]([C])[C]([C])[C]([C]=O)[O];115.0392:C([C][O])([C]([C][C])[O])=O;121.1022:[C]1[C][C][C]([C])[C]([C])[C]1[C];127.0754:[C][C][C][C]([C])[C]([C]=O)[O];129.054:[C]1[C]C([C][O])([C]([C]1)[O])[O];131.0696:[C]1[C]C([C][O])([C]([C]1)[O])[O];133.0503:C([C])([C][O])([C]([C][O])[O])[O];147.0651:C([C])([C][O])(C([C])([C][O])[O])[O];165.1607:[C]1[C][C][C]([C])[C]([C][C][C])C1([C])[C];172.0671:[C]1([C])[C]C([C][O])(C([C]1)([C][O])[O])[O];201.1161:[C]([C][C])[C]1[C]C([C][O])(C([C]1)([C][O])[O])[O];211.1022:[C]1[C][C][C]([C])C2(C([C]([C]([C][C]12)[O])[O])=O)[O];217.0683:C1([C](C2([C][C]([C]C2([C][O])[O])[C]1[O])[O])[O])=O;225.1107:[C]1[C][C]C([C])([C])C2(C([C]([C]([C][C]12)[O])[O])=O)[O];237.1106:[C]([C])C1([C])[C][C][C][C]2[C][C]([C](C(C12[O])=O)[O])[O];323.226:[C]1[C][C]C2([C])[C]([C][C]C3([C]C([C])(C([C]3)([C][O])[O])[O])[C]2[O])C1([C])[C];324.23:[C]1[C][C]C2([C])[C]([C][C]C3([C]C([C])(C([C]3)([C][O])[O])[O])[C]2[O])C1([C])[C];337.165:[C]1[C][C]C2([C])[C]([C][C]C34[C]C([C][O])(C([C]3)([C](C(C24[O])=O)[O])[O])[O])[C]1;337.1982:[C]1[C][C]C2([C])[C]([C][C]C34[C][C](C([C]3)([C](C(C24[O])=O)[O])[O])[O])C1([C])[C];338.2003:[C]1[C][C]C2([C])[C]([C][C]C34[C][C](C([C]3)([C](C(C24[O])=O)[O])[O])[O])C1([C])[C];339.2038:[C]1[C][C]C2([C])[C]([C][C]C3([C]C([C][O])([C]([C]3)[O])[O])C2([C]=O)[O])C1([C])[C];341.2362:[C]1[C][C]C2([C])[C]([C][C]C3([C]C([C][O])(C([C]3)([C][O])[O])[O])[C]2[O])C1([C])[C];342.241:[C]1[C][C]C2([C])[C]([C][C]C3([C]C([C][O])(C([C]3)([C][O])[O])[O])[C]2[O])C1([C])[C];356.2104:[C]1[C][C](C([C])([C])[C])C([C])([C])C2(C([C](C3([C]C12[C]C3([C][O])[O])[O])[O])=O)[O] 368.219888744 CNP0272563 C20H32O6 55.054:[C4H8-H]+;57.0699:[C4H8]+H+;69.0699:[C5H10-H]+;71.0846:[C5H10]+H+;81.0696:[C6H10-H]+;83.0486:[C5H8O-H]+;85.1001:[C6H12]+H+;87.0439:[C4H6O2]+H+;95.0857:[C7H12-H]+;97.0662:[C6H10O-H]+;97.1013:[C7H13]+;101.06:[C5H8O2]+H+;107.0847:[C8H13-2H]+;109.101:[C8H13]+;111.044:[C6H8O2-H]+;111.1162:[C8H13+H]+H+;113.0591:[C6H8O2]+H+;115.0392:[C5H6O3]+H+;121.1022:[C9H15-2H]+;127.0754:[C7H10O2]+H+;129.054:[C6H9O3]+;131.0696:[C6H9O3+H]+H+;133.0503:[C5H9O4]+;147.0651:[C6H11O4]+;165.1607:[C12H20]+H+;172.0671:[C8H13O4-H]+;201.1161:[C10H16O4]+H+;211.1022:[C11H14O4]+H+;217.0683:[C9H12O6]+H+;225.1107:[C12H16O4]+H+;237.1106:[C13H18O4-H]+;323.226:[C19H30O4]+H+;324.23:[C19H30O4+H]+H+;337.165:[C18H26O6-H]+;337.1982:[C19H28O5]+H+;338.2003:[C19H28O5+H]+H+;339.2038:[C19H30O5]+H+;341.2362:[C19H32O5]+H+;342.241:[C19H32O5+H]+H+;356.2104:[C19H30O6+H]+H+ UHFFFAOYSA BFCXAQDHYUIGMN 480.8617354458312 55.054_48.2;57.0699_31.7;69.0699_55.1;71.0846_23.8;81.0696_41.3;83.0486_15.8;85.1001_41.3;87.0439_48.2;95.0857_65.5;97.0662_14.1;97.1013_21.0;101.06_155.0;107.0847_14.1;109.101_33.1;111.044_96.5;111.1162_18.3;113.0591_16.2;115.0392_44.8;121.1022_19.3;127.0754_21.0;129.054_158.5;131.0696_16.5;133.0503_25.5;147.0651_117.1;165.1607_20.7;172.0671_20.0;201.1161_13.8;211.1022_14.5;217.0683_18.3;225.1107_32.7;237.1106_18.3;323.226_230.8;324.23_68.9;337.165_14.1;337.1982_18.9;338.2003_51.7;339.2038_27.6;341.2362_792.3;342.241_130.9;356.2104_103.3 40 87 1644 1644_CNP0272563 0.9060228583007983 0.8187526638181233 InChI=1S/C20H32O6/c1-12-5-6-16(21)19(3,25)9-7-14(13(2)18(23)24)11-17(22)20(4)10-8-15(12)26-20/h14-17,21-22,25H,1-2,5-11H2,3-4H3,(H,23,24) 696.0;1044.0;1144.0;348.0;1244.0;448.0;1616.0;1144.0;1044.0;796.0;796.0;796.0;796.0;696.0;696.0;1532.0;1044.0;1404.0;1056.0;712.0;1504.0;796.0;1516.0;1416.0;796.0;1616.0;696.0;1308.0;1516.0;696.0;696.0;1508.0;796.0;1244.0;1044.0;1056.0;1244.0;1244.0;1056.0;1044.0;696.0;796.0;796.0;796.0;1244.0;1156.0 2 55.054:[C][C][C]=[C];57.0699:[C][C][C][C];69.0699:[C](=[C])[C]([C])[C];71.0846:[C]([C][C])[C][C];79.054:[C][C][C]([C])[C]=[C];81.0696:[C][C][C]([C])[C]=[C];83.0486:[C]([C][C]=[C])[C][O];87.0439:[C]([C])([C]([C])[O])[O];95.0492:[C](=[C])[C]([C])[C][C][O];95.0857:[C][C]C(=[C])[C][C][C];97.0662:[C][C]C(=[C])[C]([C])[O];97.1013:[C][C]C(=[C])[C][C][C];101.06:[C]([C])(C([C])([C])[O])[O];107.0847:[C]([C][C]C(=[C])[C])[C][C];109.101:[C]([C][C]C(=[C])[C])[C][C];111.044:C(=[C])([C]([C])[C])C(=O)[O];111.1162:[C]([C][C]C(=[C])[C])[C][C];113.0591:C(=[C])([C]([C])[C])C(=O)[O];115.0392:[C]([C][C][O])[C]C(=O)[O];121.1022:[C][C]C(=[C])[C][C][C][C][C];127.0754:[C][C][C]([C])C(=[C])C(=O)[O];129.054:C(=[C])([C][C][C][O])C(=O)[O];131.0696:[C]([C])([C][C][O])[C]C(=O)[O];139.0797:[C]1[C][C]([C]=[C])OC1([C])[C][O];169.0476:[C]([C][C]C(=[C])C(=O)[O])[C]([C][O])[O];172.0671:[C]([C][C]C(=[C])C(=O)[O])[C]([C][O])[O];179.1108:[C]([C]C(=[C])[C]1[C][C]C([C])([C][O])O1)[C];183.0634:[C]([C][C]([C][C][O])C(=[C])C(=O)[O])[C][O];195.0656:[C]1[C][C]O[C]1[C]([C][C]C(=[C])C(=O)[O])[O];195.0998:[C]1[C][C]OC1([C])[C][C][C]C(=[C])C(=O)[O];197.0793:[C]1[C][C]O[C]1[C]([C][C]C(=[C])C(=O)[O])[O];201.1161:[C]([C][C]C(=[C])C(=O)[O])C([C])([C]([C])[O])[O];211.1022:[C]1[C][C]OC1([C])[C]([C][C]C(=[C])C(=O)[O])[O];225.1107:[C]1[C][C]OC1([C])[C]([C][C]([C])C(=[C])C(=O)[O])[O];237.1106:[C]1[C][C]([C]=[C])OC1([C])[C]([C][C]C(=[C])C(=O)[O])[O];241.1148:[C]([C])[C]([C]([C][C][C]([C][C][O])C(=[C])C(=O)[O])[O])[O];247.1385:[C]1[C][C](C(=[C])[C])OC1([C])[C][C][C]([C])C(=[C])C(=O)[O];263.1699:[C]([C]C(=[C])[C]1[C][C]C([C])([C]([C][C]([C])[C]=[C])[O])O1)[C][O];323.226:[C]1[C]C(=[C])[C]2[C][C]C([C])([C]([C][C]([C][C]C([C])([C]1[O])[O])[C]=[C])[O])O2;324.23:[C]1[C]C(=[C])[C]2[C][C]C([C])([C]([C][C]([C][C]C([C])([C]1[O])[O])[C]=[C])[O])O2;337.165:[C]1[C]C(=[C])[C]2[C][C][C]([C]([C][C]([C][C][C]([C]1[O])[O])C(=[C])C(=O)[O])[O])O2;337.1982:[C][C]C(=[C])[C]1[C][C]C([C])([C]([C][C]([C][C][C]([C])[O])C(=[C])C(=O)[O])[O])O1;338.2003:[C][C]C(=[C])[C]1[C][C]C([C])([C]([C][C]([C][C][C]([C])[O])C(=[C])C(=O)[O])[O])O1;339.2038:[C][C]C(=[C])[C]1[C][C]C([C])([C]([C][C]([C][C][C]([C])[O])C(=[C])C(=O)[O])[O])O1;341.2362:[C]1[C][C][C][C][C][C]([C])[C]([C][C]([C][C]C([C])([C]1[O])[O])C(=[C])C(=O)[O])[O];356.2104:[C]1[C][C][C]2[C][C]C([C])([C]([C][C]([C][C]C([C])([C]1[O])[O])C(=[C])C(=O)[O])[O])O2 368.219888744 CNP0436453 C20H32O6 55.054:[C4H6]+H+;57.0699:[C4H7+H]+H+;69.0699:[C5H6+2H]+H+;71.0846:[C5H8+2H]+H+;79.054:[C6H8-H]+;81.0696:[C6H8]+H+;83.0486:[C5H8O-H]+;87.0439:[C4H8O2-H]+;95.0492:[C6H7O]+;95.0857:[C7H11]+;97.0662:[C6H9O]+;97.1013:[C7H11+H]+H+;101.06:[C5H10O2-H]+;107.0847:[C8H12-H]+;109.101:[C8H12]+H+;111.044:[C6H8O2-H]+;111.1162:[C8H12+2H]+H+;113.0591:[C6H8O2]+H+;115.0392:[C5H6O3]+H+;121.1022:[C9H14-H]+;127.0754:[C7H10O2]+H+;129.054:[C6H8O3]+H+;131.0696:[C6H8O3+2H]+H+;139.0797:[C8H12O2-H]+;169.0476:[C8H11O4-2H]+;172.0671:[C8H11O4]+H+;179.1108:[C11H15O2]+;183.0634:[C9H13O4-2H]+;195.0656:[C10H13O4-2H]+;195.0998:[C11H14O3]+H+;197.0793:[C10H13O4]+;201.1161:[C10H16O4]+H+;211.1022:[C11H16O4-H]+;225.1107:[C12H18O4-H]+;237.1106:[C13H18O4-H]+;241.1148:[C12H19O5-2H]+;247.1385:[C15H20O3-H]+;263.1699:[C16H23O3]+;323.226:[C19H30O4]+H+;324.23:[C19H30O4+H]+H+;337.165:[C18H26O6-H]+;337.1982:[C19H30O5-H]+;338.2003:[C19H30O5]+;339.2038:[C19H30O5]+H+;341.2362:[C19H30O5+2H]+H+;356.2104:[C19H30O6+H]+H+ UHFFFAOYSA ZBKLCENNVKUQNN 478.9640009414389 55.054_48.2;57.0699_31.7;69.0699_55.1;71.0846_23.8;79.054_18.6;81.0696_41.3;83.0486_15.8;87.0439_48.2;95.0492_16.2;95.0857_65.5;97.0662_14.1;97.1013_21.0;101.06_155.0;107.0847_14.1;109.101_33.1;111.044_96.5;111.1162_18.3;113.0591_16.2;115.0392_44.8;121.1022_19.3;127.0754_21.0;129.054_158.5;131.0696_16.5;139.0797_19.6;169.0476_15.5;172.0671_20.0;179.1108_16.5;183.0634_22.0;195.0656_15.8;195.0998_34.4;197.0793_124.0;201.1161_13.8;211.1022_14.5;225.1107_32.7;237.1106_18.3;241.1148_15.5;247.1385_16.5;263.1699_14.5;323.226_230.8;324.23_68.9;337.165_14.1;337.1982_18.9;338.2003_51.7;339.2038_27.6;341.2362_792.3;356.2104_103.3 46 87 1644 1644_CNP0436453 0.9233390080358329 0.8164136874804383 InChI=1S/C20H32O6/c1-2-3-4-7-14(21)10-11-16-17(19(24)13-18(16)23)12-15(22)8-5-6-9-20(25)26/h10-11,16-19,23-24H,2-9,12-13H2,1H3,(H,25,26) 696.0;708.0;348.0;348.0;348.0;448.0;1291.0;696.0;1244.0;1191.0;796.0;348.0;696.0;696.0;1244.0;1639.0;796.0;1455.0;696.0;796.0;1355.0;348.0;1291.0;1091.0;708.0;1191.0;796.0;1539.0;696.0;348.0;448.0;796.0;1244.0;796.0;796.0;696.0;696.0;696.0;696.0;796.0;1408.0;908.0 2 55.054:[C]([C][C])[C];57.0699:[C]([C])[C][C];71.0846:[C]([C])[C][C][C];81.0696:[C]([C])[C][C][C][C];83.0486:[C]([C])C([C]=[C])=O;85.1001:[C]([C])[C][C][C][C];87.0439:[C]([C])[C]C(=O)[O];95.0189:[C](=[C][C]=O)[C][C][O];95.0492:[C]([C])[C]C([C]=[C])=O;95.0857:[C]([C])[C][C][C][C][C];97.0662:[C]([C])[C]C([C]=[C])=O;97.1013:[C]([C])[C][C][C][C][C];101.06:[C]([C][C])[C]C(=O)[O];107.0847:[C]([C])[C][C][C][C][C]=[C];109.101:[C]([C])[C][C][C][C][C]=[C];111.044:[C]([C][C][C]=O)[C][C]=O;111.1162:[C]([C])[C][C][C][C][C]=[C];113.0591:[C]1([C])[C][C]([C][C]1[O])[O];121.1022:[C]([C])[C][C][C][C][C]=[C][C];127.0754:[C](=[C])[C]1[C][C]([C][C]1[O])[O];129.054:[C]([C][C][C]=O)[C]C(=O)[O];131.0696:[C]([C][C][C]=O)[C]C(=O)[O];139.0797:[C](=[C])[C]1[C]([C])[C]([C][C]1[O])[O];179.1108:[C]([C])[C][C][C]C([C]=[C][C]([C])[C][O])=O;195.0656:[C](=[C][C]=O)[C]1[C]([C][C]=O)[C]([C][C]1[O])[O];195.0998:[C]([C])[C]C([C]=[C][C]1[C][C]([C][C]1[O])[O])=O;197.0793:[C](=[C][C]=O)[C]1[C]([C][C]=O)[C]([C][C]1[O])[O];201.1161:[C]([C][C]C([C][C][C]([C])[O])=O)[C]C(=O)[O];211.1022:[C](=[C]C([C])=O)[C]1[C]([C][C]=O)[C]([C][C]1[O])[O];225.1107:[C]([C])C([C]=[C][C]1[C]([C][C]=O)[C]([C][C]1[O])[O])=O;237.1106:[C]([C])[C]C([C]=[C][C]1[C]([C][C]=O)[C]([C][C]1[O])[O])=O;241.1148:[C]([C][C]C([C][C]([C]([C])[C][O])[C][O])=O)[C]C(=O)[O];247.1385:[C]([C])[C][C][C]C([C]=[C][C]1[C]([C][C]=O)[C]([C][C]1)[O])=O;263.1699:[C]([C])[C][C][C]C([C]=[C][C]1[C]([C]C([C])=O)[C]([C][C]1)[O])=O;323.226:[C]([C])[C][C][C]C([C]=[C][C]1[C]([C]C([C][C][C][C])=O)[C]([C][C]1[O])[O])=O;324.23:[C]([C])[C][C][C]C([C]=[C][C]1[C]([C]C([C][C][C][C])=O)[C]([C][C]1[O])[O])=O;337.165:[C]([C])[C][C]C([C]=[C][C]([C]([C]C([C][C][C][C]C(=O)[O])=O)[C][O])[C][O])=O;337.1982:[C]([C])[C][C][C]C([C]=[C][C][C]([C]C([C][C][C][C]C(=O)[O])=O)[C]([C])[O])=O;338.2003:[C]([C])[C][C][C]C([C]=[C][C][C]([C]C([C][C][C][C]C(=O)[O])=O)[C]([C])[O])=O;339.2038:[C]([C])[C][C][C]C([C]=[C][C][C]([C]C([C][C][C][C]C(=O)[O])=O)[C]([C])[O])=O;341.2362:[C]([C])[C][C][C][C][C]=[C][C]([C]([C]C([C][C][C][C]C(=O)[O])=O)[C][O])[C][O];356.2104:[C]([C])[C][C][C]C([C]=[C][C]([C]([C]C([C][C][C][C]C(=O)[O])=O)[C][O])[C][O])=O 368.219888744 CNP0162670 C20H32O6 55.054:[C4H7]+;57.0699:[C4H9]+;71.0846:[C5H11]+;81.0696:[C6H11-2H]+;83.0486:[C5H6O]+H+;85.1001:[C6H11+H]+H+;87.0439:[C4H7O2]+;95.0189:[C5H5O2-2H]+;95.0492:[C6H8O-H]+;95.0857:[C7H12-H]+;97.0662:[C6H8O]+H+;97.1013:[C7H12]+H+;101.06:[C5H9O2]+;107.0847:[C8H13-2H]+;109.101:[C8H13]+;111.044:[C6H7O2]+;111.1162:[C8H13+H]+H+;113.0591:[C6H10O2-H]+;121.1022:[C9H14-H]+;127.0754:[C7H10O2]+H+;129.054:[C6H9O3]+;131.0696:[C6H9O3+H]+H+;139.0797:[C8H12O2-H]+;179.1108:[C11H17O2-2H]+;195.0656:[C10H12O4-H]+;195.0998:[C11H16O3-H]+;197.0793:[C10H12O4]+H+;201.1161:[C10H16O4]+H+;211.1022:[C11H14O4]+H+;225.1107:[C12H16O4]+H+;237.1106:[C13H18O4-H]+;241.1148:[C12H18O5-H]+;247.1385:[C15H21O3-2H]+;263.1699:[C16H23O3]+;323.226:[C19H30O4]+H+;324.23:[C19H30O4+H]+H+;337.165:[C18H27O6-2H]+;337.1982:[C19H30O5-H]+;338.2003:[C19H30O5]+;339.2038:[C19H30O5]+H+;341.2362:[C19H30O5+2H]+H+;356.2104:[C19H30O6+H]+H+ UHFFFAOYSA VKPWUQVGTPVEMU 477.5957178025717 55.054_48.2;57.0699_31.7;71.0846_23.8;81.0696_41.3;83.0486_15.8;85.1001_41.3;87.0439_48.2;95.0189_65.5;95.0492_16.2;95.0857_65.5;97.0662_14.1;97.1013_21.0;101.06_155.0;107.0847_14.1;109.101_33.1;111.044_96.5;111.1162_18.3;113.0591_16.2;121.1022_19.3;127.0754_21.0;129.054_158.5;131.0696_16.5;139.0797_19.6;179.1108_16.5;195.0656_15.8;195.0998_34.4;197.0793_124.0;201.1161_13.8;211.1022_14.5;225.1107_32.7;237.1106_18.3;241.1148_15.5;247.1385_16.5;263.1699_14.5;323.226_230.8;324.23_68.9;337.165_14.1;337.1982_18.9;338.2003_51.7;339.2038_27.6;341.2362_792.3;356.2104_103.3 42 87 1644 1644_CNP0162670 0.9023220971458921 0.8160154125729996 InChI=1S/C21H28N4O2/c1-23(13-16-7-6-12-24-11-5-4-10-19(16)24)20(26)14-25-15-22-18-9-3-2-8-17(18)21(25)27/h2-3,8-9,15-16,19H,4-7,10-14H2,1H3 753.0;1266.0;653.0;958.0;1496.0;1058.0;1396.0;1158.0;1048.0;1101.0;1048.0;753.0;1553.0;653.0;1629.0;753.0;710.0;753.0;1058.0;1015.0;1001.0;915.0;1058.0;958.0;1048.0;1001.0;1729.0;710.0;1306.0;405.0;1248.0;1048.0;1158.0;1349.0;1048.0;1439.0;1506.0 2 55.054:[C]([C][C])[C];57.0699:[C]([C][C])[C];69.0699:[C]([C][C])[C][C];71.0846:[C]([C][C])[C][C];86.0961:[C]([C])[C][C][N][C];91.0545:[c]1[c][c]c([c][c]1)[c];95.0189:[c]1[c]c(n[c]n1)=O;101.06:C([C][n])(N([C])[C])=O;111.044:C([C]n[c][n])([N][C])=O;112.0756:[C]([C])[C]N([C])C([C])=O;113.0591:C([C]n[c][n])([N][C])=O;115.0392:C([C]nc=O)([N][C])=O;127.0754:C([C]n[c][n])(N([C])[C])=O;129.054:[c]1[c][c]c2c([c]1)n[c]n[c]2;131.0696:[c]1[c][c][c]c([c]1)n[c]n[C];132.9965:[c]1[c]c(n([C][C]=O)[c]n1)=O;133.0503:[c]1[c][c]c(c([c]1)n[c])c=O;139.0797:[C][C]N([C])C([C]n[c][n])=O;147.0651:[c]1[c][c]c2c([c]1)n[c]nc2=O;169.0476:[c]1[c][c]c2c([c]1)n[c]n([C][C])c2=O;172.0671:[c]1[c][c]c2c([c]1)n[c]n([C][C])c2=O;179.1108:[C]1[C][C][N][C]([C])[C]1[C]N([C])C([C])=O;195.0998:[C]([C])[C][C]N([C])C([C]n([c][n])c=O)=O;207.1956:[C]1[C][C][C]2[C]([C][C][C]N2[C]1)[C]N([C])[C][C];241.1148:[c]1[c][c]c2c([c]1)n[c]n([C][C]N([C])[C][C][C])c2=O;247.1385:[c]1[c][c]c([c][c]1)c(n[C]C(N([C])[C][C][C][C])=O)=O;263.1699:[C]1[C][C][C]2[C]([C][C][C]N2[C]1)[C][N]C([C]n([c])c=O)=O;323.226:[c]1[c][c][c]c([c]1)n[c]n[C][C]N([C])[C][C]2[C][C][C]N3[C][C][C][C][C]23;324.23:[c]1[c][c][c]c([c]1)n[c]n[C][C]N([C])[C][C]2[C][C][C]N3[C][C][C][C][C]23;337.165:[c]1[c][c]c2c([c]1)n[c]n([C]C([N][C][C]3[C][C][C][N][C]3[C][C][C])=O)c2=O;337.1982:[c]1[c][c]c2c([c]1)n[c]n([C][C][N][C][C]3[C][C][C]N4[C][C][C][C][C]34)c2=O;338.2003:[c]1[c][c]c2c([c]1)n[c]n([C][C][N][C][C]3[C][C][C]N4[C][C][C][C][C]34)c2=O;339.2038:[c]1[c][c][c]c([c]1)n[c]n[C]C(N([C])[C][C]2[C][C][C]N3[C][C][C][C][C]23)=O;341.2362:[c]1[c][c][c]c([c]1)n[c]n[C]C(N([C])[C][C]2[C][C][C]N3[C][C][C][C][C]23)=O;342.241:[c]1[c][c][c]c([c]1)n[c]n[C]C(N([C])[C][C]2[C][C][C]N3[C][C][C][C][C]23)=O;343.2377:[c]1[c][c]c([c][c]1)c(n[C]C(N([C])[C][C]2[C][C][C]N3[C][C][C][C][C]23)=O)=O;356.2104:[c]1[c][c]c2c([c]1)n[c]n([C]C(N([C])[C][C]3[C][C][C][N][C]3[C][C][C])=O)c2=O 368.221226136 CNP0155687 C21H28N4O2 55.054:[C4H8-H]+;57.0699:[C4H8]+H+;69.0699:[C5H9]+;71.0846:[C5H9+H]+H+;86.0961:[C5H10N+H]+H+;91.0545:[C7H4+2H]+H+;95.0189:[C4HN2O+H]+H+;101.06:[C4H7N2O+H]+H+;111.044:[C4H6N3O-H]+;112.0756:[C6H10NO]+;113.0591:[C4H6N3O]+H+;115.0392:[C4H5N2O2+H]+H+;127.0754:[C5H8N3O]+H+;129.054:[C8H5N2]+;131.0696:[C8H7N2]+;132.9965:[C6H3N2O2-2H]+;133.0503:[C8H5NO+H]+H+;139.0797:[C6H9N3O]+;147.0651:[C8H5N2O+H]+H+;169.0476:[C10H7N2O-2H]+;172.0671:[C10H7N2O]+H+;179.1108:[C10H17N2O-2H]+;195.0998:[C9H13N3O2]+;207.1956:[C13H23N2]+;241.1148:[C14H15N3O]+;247.1385:[C14H16N2O2+2H]+H+;263.1699:[C14H21N3O2]+;323.226:[C20H28N4-H]+;324.23:[C20H28N4]+;337.165:[C19H23N4O2-2H]+;337.1982:[C20H25N4O]+;338.2003:[C20H25N4O]+H+;339.2038:[C20H28N4O-H]+;341.2362:[C20H28N4O]+H+;342.241:[C20H28N4O+H]+H+;343.2377:[C20H27N3O2+H]+H+;356.2104:[C20H26N4O2+H]+H+ UHFFFAOYSA QNOBDWGUCZSTSM 477.3627300498945 55.054_48.2;57.0699_31.7;69.0699_55.1;71.0846_23.8;86.0961_18.6;91.0545_19.3;95.0189_65.5;101.06_155.0;111.044_96.5;112.0756_15.2;113.0591_16.2;115.0392_44.8;127.0754_21.0;129.054_158.5;131.0696_16.5;132.9965_13.8;133.0503_25.5;139.0797_19.6;147.0651_117.1;169.0476_15.5;172.0671_20.0;179.1108_16.5;195.0998_34.4;207.1956_16.5;241.1148_15.5;247.1385_16.5;263.1699_14.5;323.226_230.8;324.23_68.9;337.165_14.1;337.1982_18.9;338.2003_51.7;339.2038_27.6;341.2362_792.3;342.241_130.9;343.2377_17.9;356.2104_103.3 37 87 1644 1644_CNP0155687 0.8666244175204012 0.8134368188278777 InChI=1S/C21H28N4O2/c1-14(2)12-25-17-8-5-4-7-16(17)22-20(25)18-9-6-10-24(18)21(27)15-11-19(26)23(3)13-15/h4-5,7-8,14-15,18H,6,9-13H2,1-3H3 1531.0;958.0;305.0;1496.0;1396.0;753.0;1048.0;1774.0;710.0;610.0;653.0;1115.0;753.0;1531.0;2122.0;1574.0;753.0;1463.0;1363.0;1144.0;753.0;1553.0;796.0;696.0;1396.0;1226.0;1091.0;2034.0;2022.0;1774.0;753.0;1979.0;958.0;2449.0 2 55.054:[C]([C][C])[C];57.0699:[C]([C])([C])[C];86.0961:[C]([C])([C])[C]n[c];95.0189:[C]([C][C]=O)([C])[C]=O;95.0492:[C]1[C][C][N][C]1[c][n];97.0662:[C]([C])([C])[C]n[c][n];101.06:[C]([C][N][C])C([N])=O;111.044:[C]([C])([C][N][C])C([N])=O;112.0756:[C]1[C][C]N([C]1)C([C])=O;115.0392:[c]1[c][c]c2c([c]1)n[c]n2;127.0754:[C]1([C][C]N([C])[C]1)C([N])=O;129.054:[c]1[c][c]c2c([c]1)n([C])[c]n2;131.0696:[c]1[c][c]c2c([c]1)n([C])[c]n2;139.0797:[C]1([C][C]N([C])[C]1)C([N][C])=O;147.1163:[c]1[c][c][c]c([c]1)n[C][C]([C])[C];179.1108:[C]1[C][C]N([C]1)C([C]2[C][C]N([C])[C]2)=O;179.1639:[C]([C][C])[C]c1n[c][c]n1[C][C]([C])[C];195.0998:[C]1([C]C(N([C])[C]1)=O)C(N([C])[C][c][n])=O;197.0793:[c]1[c][c]c([c][c]1)n[c][C]2[C][C][C]N2[C]=O;201.1161:[c]1[c][c]c2c([c]1)n([C])c([C]3[C][C][C][N]3)n2;225.1107:[c]1[c][c]c([c][c]1)n[c][C]2[C][C][C]N2C([C][C])=O;241.1148:[c]1[c][c]c2c([c]1)nc([C]3[C][C][C]N3C([C][C])=O)n2;247.1385:[C]1[C][C]N([C]1[c]n[c][c])C([C]2[C]C(N([C])[C]2)=O)=O;263.1699:[C]1[C][C]N([C]1[c]n[C][C]([C])[C])C([C]2[C]C([N][C]2)=O)=O;323.226:[c]1[c][c]c2c([c]1)n([C][C]([C])[C])c([C]3[C][C][C]N3[C][C]([C])[C][N][C])n2;324.23:[c]1[c][c]c2c([c]1)n([C][C]([C])[C])c([C]3[C][C][C]N3[C][C]([C])[C][N][C])n2;337.165:[c]1[c][c]c2c([c]1)n([C][C][C])c([C]3[C][C][C]N3C([C]4[C]C([N][C]4)=O)=O)n2;337.1982:[c]1[c][c]c2c([c]1)n([C][C]([C])[C])c([C]3[C][C][C]N3C([C]4[C][C][N][C]4)=O)n2;338.2003:[c]1[c][c]c2c([c]1)n([C][C]([C])[C])c([C]3[C][C][C]N3C([C]([C][C]=O)[C])=O)n2;339.2038:[c]1[c][c]c2c([c]1)n([C][C]([C])[C])c([C]3[C][C][C]N3C([C]([C][C]=O)[C])=O)n2;341.2362:[c]1[c][c]c2c([c]1)n([C][C]([C])[C])c([C]3[C][C][C]N3C([C]([C])[C][N][C])=O)n2;342.241:[c]1[c][c]c2c([c]1)n([C][C]([C])[C])c([C]3[C][C][C]N3C([C]([C])[C][N][C])=O)n2;343.2377:[c]1[c][c][c]c([c]1)n([C][C]([C])[C])[c][C]([C])N([C])C([C]2[C]C(N([C])[C]2)=O)=O;356.2104:[c]1[c][c]c2c([c]1)n([C][C]([C])[C])c([C]([C][C])[N]C([C]3[C]C(N([C])[C]3)=O)=O)n2 368.221226136 CNP0406201 C21H28N4O2 55.054:[C4H7]+;57.0699:[C4H9]+;86.0961:[C5H9N+2H]+H+;95.0189:[C5H5O2-2H]+;95.0492:[C5H7N2]+;97.0662:[C5H9N2]+;101.06:[C4H6N2O+2H]+H+;111.044:[C5H8N2O-H]+;112.0756:[C6H8NO+H]+H+;115.0392:[C7H4N2-H]+;127.0754:[C6H8N2O+2H]+H+;129.054:[C8H6N2-H]+;131.0696:[C8H6N2]+H+;139.0797:[C7H10N2O]+H+;147.1163:[C10H13N]+;179.1108:[C10H15N2O]+;179.1639:[C11H16N2+2H]+H+;195.0998:[C9H11N3O2+H]+H+;197.0793:[C12H11N2O-2H]+;201.1161:[C12H13N3+H]+H+;225.1107:[C14H14N2O-H]+;241.1148:[C14H14N3O]+H+;247.1385:[C13H16N3O2]+H+;263.1699:[C14H21N3O2]+;323.226:[C20H28N4-H]+;324.23:[C20H28N4]+;337.165:[C19H22N4O2-H]+;337.1982:[C20H25N4O]+;338.2003:[C20H25N3O2-H]+;339.2038:[C20H25N3O2]+;341.2362:[C20H28N4O]+H+;342.241:[C20H28N4O+H]+H+;343.2377:[C20H26N3O2+2H]+H+;356.2104:[C20H26N4O2+H]+H+ UHFFFAOYSA NIFVIILATPVKBH 475.8542725736077 55.054_48.2;57.0699_31.7;86.0961_18.6;95.0189_65.5;95.0492_16.2;97.0662_14.1;101.06_155.0;111.044_96.5;112.0756_15.2;115.0392_44.8;127.0754_21.0;129.054_158.5;131.0696_16.5;139.0797_19.6;147.1163_32.4;179.1108_16.5;179.1639_19.3;195.0998_34.4;197.0793_124.0;201.1161_13.8;225.1107_32.7;241.1148_15.5;247.1385_16.5;263.1699_14.5;323.226_230.8;324.23_68.9;337.165_14.1;337.1982_18.9;338.2003_51.7;339.2038_27.6;341.2362_792.3;342.241_130.9;343.2377_17.9;356.2104_103.3 34 87 1644 1644_CNP0406201 0.8684673405162581 0.8118645250750167 InChI=1S/C20H32O6/c1-2-3-6-9-15(24-23)12-13-17-16(18-14-19(17)26-25-18)10-7-4-5-8-11-20(21)22/h4,7,12-13,15-19,23H,2-3,5-6,8-11,14H2,1H3,(H,21,22) 696.0;494.0;348.0;348.0;696.0;348.0;448.0;896.0;696.0;972.0;1244.0;708.0;594.0;348.0;694.0;842.0;1402.0;708.0;1044.0;694.0;796.0;972.0;612.0;808.0;796.0;708.0;348.0;1256.0;348.0;696.0;796.0;796.0;696.0;796.0;1160.0;1056.0;796.0;896.0;696.0;348.0;712.0 2 55.054:[C][C]=[C][C];57.0699:[C]([C])[C][C];69.0699:[C]([C]=[C][C])[C];71.0846:[C]([C])[C][C][C];79.054:[C]([C]=[C][C])[C][C];81.0696:[C]([C]=[C][C])[C][C];83.0486:[C]([C])[C][C][C]=O;85.1001:[C]([C])[C][C][C][C];87.0439:[C]([C])[C]C(=O)[O];95.0492:[C]([C]=[C])[C][C][C]=O;95.0857:[C]([C]=[C][C][C])[C][C];97.0662:[C]([C])[C][C][C][C][O];97.1013:[C]([C])[C][C][C][C][C];101.06:[C]([C])[C][C]C(=O)[O];109.101:[C]([C])[C][C][C][C][C]=[C];111.044:[C]1([C])[C][C]2[C][C]1OO2;111.1162:[C]([C])[C][C][C][C][C]=[C];113.0591:[C]([C]=[C])[C][C]C(=O)[O];121.1022:[C]([C])[C][C][C][C][C]=[C][C];127.0754:[C]([C]=[C][C])[C][C]C(=O)[O];139.0797:[C](=[C])[C][C]1[C][C]2[C][C]1OO2;169.0476:[C](=[C][C]O[O])[C]1[C][C]2[C][C]1OO2;172.0671:[C](=[C][C]O[O])[C]1[C][C]2[C][C]1OO2;179.1108:[C][C]=[C][C][C]1[C]([C]=[C])[C]2[C][C]1OO2;183.0634:[C](=[C][C]([C])O[O])[C]1[C][C]2[C][C]1OO2;195.0656:[C]([C])[C]1[C]([C]=[C][C]O[O])[C]2[C][C]1OO2;195.0998:[C]([C]=[C][C][C][C]1[C][C]OO1)[C][C][C]=O;197.0793:[C]([C])[C]([C]=[C][C]1[C][C]2[C][C]1OO2)O[O];201.1161:[C]([C])[C]([C]=[C][C]1[C][C]2[C][C]1OO2)O[O];211.1022:[C](=[C])[C][C]1[C]([C]=[C][C]O[O])[C]2[C][C]1OO2;225.1107:[C]([C]=[C][C][C]1[C][C]2[C][C]1OO2)[C][C]C(=O)[O];237.1106:[C]([C]=[C][C][C]1[C]([C])[C]2[C][C]1OO2)[C][C]C(=O)[O];263.1699:[C]([C])[C][C][C][C]([C]=[C][C]1[C]([C][C]=[C])[C]2[C][C]1OO2)[O];323.226:[C]([C])[C][C][C][C]([C]=[C][C]1[C]([C][C]=[C][C][C][C])[C]2[C][C]1OO2)O[O];324.23:[C]([C])[C][C][C][C]([C]=[C][C]1[C]([C][C]=[C][C][C][C])[C]2[C][C]1OO2)O[O];337.165:[C]([C])[C][C][C]([C]=[C][C]1[C]([C][C]=[C][C][C][C]C(=O)[O])[C]OO[C]1)O[O];337.1982:[C]([C])[C][C][C]([C]=[C][C]1[C]([C][C]=[C][C][C][C]C(=O)[O])[C]2[C][C]1OO2)[O];338.2003:[C]([C])[C][C][C]([C]=[C][C]1[C]([C][C]=[C][C][C][C]C(=O)[O])[C]2[C][C]1OO2)[O];339.2038:[C]([C])[C][C][C][C]([C]=[C][C]([C][C][C]=[C][C][C][C]C(=O)[O])[C]([C])[O])O[O];341.2362:[C]([C])[C][C][C][C]([C]=[C][C]([C]([C][C]=[C][C][C][C]C(=O)[O])[C])[C][O])O[O];356.2104:[C]([C])[C][C][C][C]([C]=[C][C]1[C]([C][C]=[C][C][C][C]C(=O)[O])[C]OO[C]1)O[O] 368.219888744 CNP0163292 C20H32O6 55.054:[C4H6]+H+;57.0699:[C4H9]+;69.0699:[C5H8]+H+;71.0846:[C5H11]+;79.054:[C6H9-2H]+;81.0696:[C6H9]+;83.0486:[C5H6O]+H+;85.1001:[C6H12]+H+;87.0439:[C4H7O2]+;95.0492:[C6H7O]+;95.0857:[C7H10]+H+;97.0662:[C6H11O-2H]+;97.1013:[C7H13]+;101.06:[C5H8O2]+H+;109.101:[C8H14-H]+;111.044:[C6H8O2-H]+;111.1162:[C8H14]+H+;113.0591:[C6H9O2]+;121.1022:[C9H15-2H]+;127.0754:[C7H11O2]+;139.0797:[C8H10O2]+H+;169.0476:[C8H10O4-H]+;172.0671:[C8H10O4+H]+H+;179.1108:[C11H14O2]+H+;183.0634:[C9H12O4-H]+;195.0656:[C10H13O4-2H]+;195.0998:[C11H14O3]+H+;197.0793:[C10H14O4-H]+;201.1161:[C10H14O4+2H]+H+;211.1022:[C11H14O4]+H+;225.1107:[C12H17O4]+;237.1106:[C13H18O4-H]+;263.1699:[C16H23O3]+;323.226:[C19H30O4]+H+;324.23:[C19H30O4+H]+H+;337.165:[C18H27O6-2H]+;337.1982:[C19H27O5+H]+H+;338.2003:[C19H27O5+2H]+H+;339.2038:[C19H30O5]+H+;341.2362:[C19H30O5+2H]+H+;356.2104:[C19H30O6+H]+H+ UHFFFAOYSA SGUKUZOVHSFKPH 474.93449284060057 55.054_48.2;57.0699_31.7;69.0699_55.1;71.0846_23.8;79.054_18.6;81.0696_41.3;83.0486_15.8;85.1001_41.3;87.0439_48.2;95.0492_16.2;95.0857_65.5;97.0662_14.1;97.1013_21.0;101.06_155.0;109.101_33.1;111.044_96.5;111.1162_18.3;113.0591_16.2;121.1022_19.3;127.0754_21.0;139.0797_19.6;169.0476_15.5;172.0671_20.0;179.1108_16.5;183.0634_22.0;195.0656_15.8;195.0998_34.4;197.0793_124.0;201.1161_13.8;211.1022_14.5;225.1107_32.7;237.1106_18.3;263.1699_14.5;323.226_230.8;324.23_68.9;337.165_14.1;337.1982_18.9;338.2003_51.7;339.2038_27.6;341.2362_792.3;356.2104_103.3 41 87 1644 1644_CNP0163292 0.875146318984048 0.8066415591152561 InChI=1S/C20H32O6/c1-2-3-6-9-15(21)12-13-18-16(17(22)14-20(25)26-18)10-7-4-5-8-11-19(23)24/h3-4,6-7,12-13,15-18,20-22,25H,2,5,8-11,14H2,1H3,(H,23,24) 348.0;708.0;448.0;348.0;348.0;448.0;448.0;808.0;696.0;796.0;1244.0;796.0;348.0;696.0;696.0;1639.0;708.0;972.0;696.0;796.0;1172.0;612.0;908.0;708.0;808.0;1420.0;348.0;796.0;1168.0;1068.0;348.0;796.0;696.0;796.0;696.0;1056.0;796.0;1160.0;696.0;796.0;708.0;1072.0;1408.0;1256.0 2 55.054:[C]([C])[C]=[C];57.0699:[C]([C])[C]=[C];69.0699:[C]([C])[C]=[C][C];71.0846:[C]([C])[C]=[C][C];79.054:[C]([C])[C]=[C][C][C];81.0696:[C]([C]=[C][C])[C][C];83.0486:[C]([C])=[C][C][C][O];87.0439:[C]([C])[C]C(=O)[O];95.0492:[C]([C]=[C])[C][C][C]=O;95.0857:[C]([C])[C]=[C][C][C][C];97.0662:[C](=[C])[C][C]([C]=[C])[O];97.1013:[C]([C])[C]=[C][C][C][C];101.06:[C]([C])[C][C]C(=O)[O];105.0698:[C]([C])[C]=[C][C][C][C]=[C];107.0847:[C]([C])[C]=[C][C][C][C]=[C];109.101:[C]([C])[C]=[C][C][C][C]=[C];111.044:[C]([C])[C]([C]=[C][C][O])[O];113.0591:[C]([C]=[C])[C][C]C(=O)[O];115.0392:[C]1([C][C]([O])O[C][C]1)[O];119.0857:[C]([C])[C]=[C][C][C][C]=[C][C];121.1022:[C]([C])[C]=[C][C][C][C]=[C][C];127.0754:[C]([C]=[C][C])[C][C]C(=O)[O];129.054:[C]1([C])[C]([C][C]([O])O[C]1)[O];131.0696:[C]1([C])[C]([C][C]([O])O[C]1)[O];139.0797:[C]([C]=[C][C][C])[C][C]C(=O)[O];172.0671:[C](=[C][C][O])[C]1[C][C]([C][C]([O])O1)[O];179.1108:[C]([C]=[C][C][C][C][C]=[C])[C][C]C(=O)[O];195.0998:[C][C]=[C][C][C]1[C]([C][C]([O])O[C]1[C]=[C])[O];197.0793:[C]([C])[C]([C]=[C][C]1[C][C]([C][C]([O])O1)[O])[O];201.1161:[C](=[C][C]([C])[O])[C]1[C]([C])[C]([C][C]([O])O1)[O];211.1022:[C](=[C])[C][C]([C]=[C][C]1[C][C]([C][C]([O])O1)[O])[O];225.1107:[C]([C]=[C][C][C]1[C][C][C]([O])O[C]1)[C][C]C(=O)[O];237.1106:[C]([C]=[C][C][C]1[C][C][C]([O])O[C]1[C])[C][C]C(=O)[O];241.1148:[C]([C]=[C][C][C]([C][O])[C]([C])O[C][O])[C][C]C(=O)[O];247.1385:[C]([C]=[C][C][C][C][C]=[C][C]([C][C]=[C])[O])[C][C]C(=O)[O];263.1699:[C]([C])[C]=[C][C][C][C]=[C][C]1[C]([C][C]=[C])[C]([C][C]([O])O1)[O];323.226:[C]([C])[C]=[C][C][C]([C]=[C][C]1[C]([C][C]=[C][C][C][C])[C]([C][C]([O])O1)[O])[O];324.23:[C]([C])[C]=[C][C][C]([C]=[C][C]1[C]([C][C]=[C][C][C][C])[C]([C][C]([O])O1)[O])[O];337.165:[C]([C])=[C][C][C]([C]=[C][C]([C]([C][C]=[C][C][C][C]C(=O)[O])[C][O])O[C][O])[O];337.1982:[C]([C])[C]=[C][C][C]([C]=[C][C]([C][C][C]=[C][C][C][C]C(=O)[O])O[C]([C])[O])[O];338.2003:[C]([C])[C]=[C][C][C]([C]=[C][C]([C][C][C]=[C][C][C][C]C(=O)[O])O[C]([C])[O])[O];339.2038:[C]([C])[C]=[C][C][C]([C]=[C][C]([C][C][C]=[C][C][C][C]C(=O)[O])O[C]([C])[O])[O];341.2362:[C]([C])[C]=[C][C][C]([C]=[C][C]([C]([C][C]=[C][C][C][C][C][O])[C][O])O[C][O])[O];356.2104:[C]([C])[C]=[C][C][C]([C]=[C][C]([C]([C][C]=[C][C][C][C]C(=O)[O])[C][O])O[C][O])[O] 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55.054:[C]([C])([C])[c];60.0806:N([C])([C])[C];79.054:[c][c][c][c][c][C];86.0961:[C]([C][C])N([C])[C];91.0545:[c]([c][c][c][c][C])[c];97.0662:[C]([C][C][N][C])[N][C];111.044:[C]([C][C][N][C]=O)[N][C];112.0756:[C]([C])([C]=O)[N][C]([C])[C];115.0392:[c]1[c][c]c2[c][c]nc2[c]1;116.0698:[c]1[c][c]c([c][C][C])[c][c]1;127.0754:[C]([C][C][N][C]=O)N([C])[C];129.054:[c]1[c][c]c2c([C])[c]nc2[c]1;131.0696:[c]1[c][c]c2c([C])[c]nc2[c]1;133.0503:[c]1[C][C]([C]=O)[N]C([C])([C])[c]1;147.1163:[c]([c])c1[c]c([C])c([C]([C])[C])n1;169.0476:[c]([c])c1c([C][C][C]=O)[c]nc1[c][c];172.0671:[c]([c])c1c([C][C][C]=O)[c]nc1[c][c];179.1108:[C]([C][C]N1[C][C][N][C]C1=O)N([C])[C];183.0634:[c]1[c][c]c2c([C][C][N][C]=O)[c]nc2[c]1;195.0998:[C]([C][C]N1[C]C([N][C]([C])C1=O)=O)[N][C];211.1022:[c]([c])c1c([C][C][C]=O)c([C]([C])[C])nc1[c][c];225.1107:[c]1[c][c]c2c3[C][C]([C]=O)[N]C([C])([C])c3nc2[c]1;237.1106:[c]1[c][c]c2c3[C][C]([C]=O)N([C])C([C])([C])c3nc2[c]1;241.1148:[c]1[c][c]c2c3[C][C](C([N])=O)[N]C([C])([C])c3nc2[c]1;247.1385:[C][C][C]N1[C]C(N2[C]([C][c]c(C2([C])[C])[n])C1=O)=O;263.1699:[C]([C][C]N1[C]C(N2[C]([C][c][c]C2([C])[C])C1=O)=O)[N][C];323.226:[c]1[c][c]c2c3[C][C]([C]N([C][C][C]N([C])[C])[C])[N]C([C])([C])c3nc2[c]1;324.23:[c]1[c][c]c2c3[C][C]([C]N([C][C][C]N([C])[C])[C])[N]C([C])([C])c3nc2[c]1;337.165:[c]1[c][c]c2c3[C][C]4C(N([C][C][C][N])[C]C(N4C([C])([C])c3nc2[c]1)=O)=O;337.1982:[c]1[c][c]c2c3[C][C]4C(N([C][C][C][N][C])[C][C]N4C([C])([C])c3nc2[c]1)=O;338.2003:[c]1[c][c]c2c3[C][C]4C(N([C][C][C][N][C])[C][C]N4C([C])([C])c3nc2[c]1)=O;339.2038:[c]1[c][c]c2c3[C][C](C(N([C][C][C]N([C])[C])[C])=O)[N]C([C])([C])c3nc2[c]1;341.2362:[c]1[c][c]c2c3[C][C](C(N([C][C][C]N([C])[C])[C])=O)[N]C([C])([C])c3nc2[c]1;342.241:[c]1[c][c]c2c3[C][C](C(N([C][C][C]N([C])[C])[C])=O)[N]C([C])([C])c3nc2[c]1;343.2377:[c]([c])c([c][C][C]1C(N([C][C][C]N([C])[C])[C]C(N1[C]([C])[C])=O)=O)[c][c][c];356.2104:[c]1[c][c]c2c3[C][C](C([N][C][C][C]N([C])[C])=O)N([C]=O)C([C])([C])c3nc2[c]1 368.221226136 CNP0370492 C21H28N4O2 55.054:[C4H6]+H+;60.0806:[C3H8N+H]+H+;79.054:[C6H5+H]+H+;86.0961:[C5H12N]+;91.0545:[C7H6]+H+;97.0662:[C5H11N2-2H]+;111.044:[C5H9N2O-2H]+;112.0756:[C6H9NO]+H+;115.0392:[C8H5N]+;116.0698:[C9H7]+H+;127.0754:[C6H12N2O-H]+;129.054:[C9H7N]+;131.0696:[C9H7N+H]+H+;133.0503:[C8H9NO-2H]+;147.1163:[C10H11N+H]+H+;169.0476:[C11H8NO-H]+;172.0671:[C11H8NO+H]+H+;179.1108:[C9H15N3O-2H]+;183.0634:[C11H8N2O-H]+;195.0998:[C9H14N3O2-H]+;211.1022:[C14H14NO-H]+;225.1107:[C14H14N2O-H]+;237.1106:[C15H14N2O-H]+;241.1148:[C14H14N3O]+H+;247.1385:[C13H18N3O2-H]+;263.1699:[C14H20N3O2]+H+;323.226:[C20H28N4-H]+;324.23:[C20H28N4]+;337.165:[C19H22N4O2-H]+;337.1982:[C20H25N4O]+;338.2003:[C20H25N4O]+H+;339.2038:[C20H28N4O-H]+;341.2362:[C20H28N4O]+H+;342.241:[C20H28N4O+H]+H+;343.2377:[C20H27N3O2+H]+H+;356.2104:[C20H26N4O2+H]+H+ UHFFFAOYSA ZVKUNIULNHUQAG 471.7502610019779 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696.0;1144.0;708.0;348.0;1056.0;448.0;1156.0;796.0;696.0;1056.0;1268.0;796.0;796.0;696.0;1056.0;696.0;1256.0;1616.0;1420.0;1056.0;1168.0;796.0;1156.0;808.0;1420.0;1320.0;696.0;1520.0;896.0;1504.0;1256.0;1056.0;448.0;1056.0;1156.0;708.0;1604.0;1168.0;1256.0;808.0;1056.0;808.0;808.0;1056.0;1056.0;1404.0;1168.0 2 55.054:[C](=[C])[C][C];57.0699:[C]([C])[C][C];69.0699:[C]([C])[C][C][C];71.0846:[C]([C])[C][C][C];79.054:[C]([C]=[C][C][C])=[C];81.0696:[C]([C]=[C][C][C])=[C];83.0486:[C](=[C])[C]([C])[C][O];85.1001:[C]([C])([C][C])[C][C];87.0439:[C]([C])([C][C][O])[O];91.0545:[C]([C]=[C][C]([C])[C])=[C];95.0492:[C][C]=[C][C]([C])[C][O];95.0857:[C](=[C])[C]([C])[C][C][C];97.0662:[C]([C])([C]([C])[O])[C][C];97.1013:[C](=[C])[C]([C])[C][C][C];101.06:[C]([C])([C]([C])[O])[C][O];107.0847:[C][C]=[C][C]([C])[C][C][C];109.101:[C][C]=[C][C]([C])[C][C][C];111.044:[C]([C]=[C][C])=[C]C([O])=O;111.1162:[C][C]=[C][C]([C])[C][C][C];113.0591:[C]([C]=[C][C])=[C]C([O])=O;115.0392:[C]([C])O[C]([C][C][O])[O];119.0857:[C]([C]=[C][C]([C])[C][C][C])=[C];121.1022:[C]([C]=[C][C]([C])[C][C][C])=[C];127.0754:[C]([C]=[C][C][C])=[C]C([O])=O;129.054:[C]1([C])[C][C]([C][C](O1)[O])[O];131.0696:[C]1([C])[C][C]([C][C](O1)[O])[O];139.0797:[C]([C]=[C][C]([C])[C])=[C]C([O])=O;172.0671:[C]([C])([C][O])C([C][C][O])(O[C][C])[O];179.1108:[C]([C]=[C][C]([C])[C][C]([C])[C][O])=[C][C]=O;195.0656:[C]([C]=[C][C][C]([C]([C])[C][O])[O])=[C]C([O])=O;195.0998:[C]([C]=[C][C]([C])[C][C]([C])[C][O])=[C]C([O])=O;197.0793:[C]([C]=[C][C][C]([C]([C])[C][O])[O])=[C]C([O])=O;201.1161:[C]1([C])[C]([C])OC([C][C]1[O])([C]([C])[C][O])[O];211.1022:[C]([C]=[C][C]([C])[C]([C]([C])[C][O])[O])=[C]C([O])=O;225.1107:[C]([C]=[C][C][C]([C]([C])[C]([C][C])[O])[O])=[C]C([O])=O;237.1106:[C]([C]=[C][C][C]1[C]([C])[C]([C]([C])[C]O1)[O])=[C]C([O])=O;241.1148:[C]([C]=[C][C]([C])[C]O[C]([C]([C])[C][O])[O])=[C]C([O])=O;247.1385:[C]([C]=[C][C]([C])[C]1[C]([C])[C]([C]([C])[C]([C])O1)[O])=[C][C]=O;263.1699:[C]([C]=[C][C]([C])[C]1[C]([C])[C]([C]([C])C([C])(O[C][C])O1)[O])=[C];323.226:[C]([C]=[C][C]([C])[C]1[C]([C])[C]([C]([C])C2([C][C]([C]([C])[C]([C])O2)[O])O1)[O])=[C];324.23:[C]([C]=[C][C]([C])[C]1[C]([C])[C]([C]([C])C2([C][C]([C]([C])[C]([C])O2)[O])O1)[O])=[C];337.165:[C]([C]=[C][C][C]1[C]([C])[C]([C]([C])C2([C][C]([C][C]([C])O2)[O])O1)[O])=[C]C([O])=O;337.1982:[C]([C]=[C][C]([C])[C]1[C]([C])[C]([C]([C])C([C])(O[C]([C])[C][C])O1)[O])=[C]C([O])=O;338.2003:[C]([C]=[C][C]([C])[C]1[C]([C])[C]([C]([C])C([C])(O[C]([C])[C][C])O1)[O])=[C]C([O])=O;339.2038:[C]([C]=[C][C]([C])[C]1[C]([C])[C]([C]([C])C([C])(O[C]([C])[C][C])O1)[O])=[C]C([O])=O;341.2362:[C]([C]=[C][C]([C])[C][C]([C])[C]([C]([C])[C]O[C]([C])[C]([C])[C][O])[O])=[C]C([O])=O;356.2104:[C]([C]=[C][C]([C])[C]1[C]([C])[C]([C]([C])[C](O[C]([C])[C]([C])[C][O])O1)[O])=[C]C([O])=O 368.219888744 CNP0073572 C20H32O6 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55.054:[C]([C])=[C][C];57.0699:[C]([C])([C])[C];60.0806:[C][C][N+][C];69.0699:[C]([C][C])=[C][C];71.0846:[C]([C])[C]([C])[C];79.054:C([C])(=[C])[C]=[C][C];81.0696:[C]([C])[C]([C])[C][C];83.0486:[c]([c])c([c])O[C];91.0545:[c]1[c]c([c][c][c]1)[C];95.0189:[C]1([C])[C][C]OC1=O;95.0492:[c]1[c][c][c][c]c1[O];95.0857:[C]=1[C][C][C]([C])[C][C]1;97.0662:[c]([c])c([c][c])O[C];97.1013:[C]([C][C][C][C])=[C][C];105.0698:[C]=1[C][C][C]([C])C(=[C])[C]1;107.0847:[C]=1[C][C][C]([C])[C]C1[C];109.101:[C]=1[C][C][C]([C])[C]C1[C];111.044:[C]1([C])[C][C]([C])OC1=O;111.1162:[C]([C][C][C]([C])[C])=[C][C];112.0756:[c]([c][c][C][N+])[c]O[C];113.0591:[C]1([C])[C][C]([C])OC1=O;116.0698:[C]1([C][N+])[C][C]OC1=O;119.0857:[C]=1[C][C][C]([C])C(=[C])C1[C];121.1022:[C]=1[C][C][C]([C])C(=[C])C1[C];127.0754:[C]([C])[C]([C])[C][C]O[C]=O;131.0696:[c]1[c]c([c][c][c]1)[C][N+][C][C];133.102:[C]=1[C][C]C([C])([C])C(=[C])C1[C];139.0797:[C][C][C][C]([C])[C][C]O[C]=O;147.0651:[c]1[c]c([c][c]c1[O])[C][N+][C][C];147.1163:[C]=1[C][C]C2([C])[C][C][C][C]=C2[C]1;161.1326:[C]=1[C][C]C2([C])[C][C][C][C]=C2C1[C];179.1108:[C]12[C]=[C]C([C])([C])[C][C]1OC([C]2[C])=O;195.0998:[c]1[c]c([c][c]c1[O])[C][N+][C][C]C(=O)[O];201.1161:[C]=1[C][C]C2([C])[C][C][C]([C]=C2C1[C])[C][C]=O;217.0683:[c]1[c]c([c][c]c1[O])[C][N+][C][C]2[C][C]OC2=O;323.226:[C]=1[C][C]C2([C])[C][C][C]([C]=C2C1[C])[C][C][N+][C]c3[c][c]c([c][c]3)O[C];324.23:[C]=1[C][C]C2([C])[C][C][C]([C]=C2C1[C])[C][C][N+][C]c3[c][c]c([c][c]3)O[C];337.165:[C]=1[C][C][C]2[C][C]3[C]([C]=C2[C]1)[C]([C][N+][C]c4[c][c]c([c][c]4)O[C])C(=O)O3;337.1982:[C]=1[C][C]C2([C])[C][C]3[C]([C]=C2C1[C])[C]([C][N+][C]c4[c][c][c][c][c]4)C(=O)O3;338.2003:[C]=1[C][C]C2([C])[C][C]3[C]([C]=C2C1[C])[C]([C][N+][C]c4[c][c][c][c][c]4)C(=O)O3;341.2362:[C]=1[C][C]C2([C])[C][C]([C]([C]=C2C1[C])[C][C][N+][C]c3[c][c]c([c][c]3)O[C])[O];342.241:[C]=1[C][C]C2([C])[C][C]([C]([C]=C2C1[C])[C][C][N+][C]c3[c][c]c([c][c]3)O[C])[O];356.2104:[c]1[c]c([c][c]c1O[C])[C][N+][C][C]2[C]3[C]=C(C([C])=[C])C([C])([C])[C][C]3OC2=O 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465.16829772893294 55.054_48.2;57.0699_31.7;60.0806_27.6;69.0699_55.1;71.0846_23.8;79.054_18.6;81.0696_41.3;83.0486_15.8;91.0545_19.3;95.0189_65.5;95.0492_16.2;95.0857_65.5;97.0662_14.1;97.1013_21.0;105.0698_13.8;107.0847_14.1;109.101_33.1;111.044_96.5;111.1162_18.3;112.0756_15.2;113.0591_16.2;116.0698_19.3;119.0857_20.3;121.1022_19.3;127.0754_21.0;131.0696_16.5;133.102_22.7;139.0797_19.6;147.0651_117.1;147.1163_32.4;161.1326_21.0;179.1108_16.5;195.0998_34.4;201.1161_13.8;217.0683_18.3;323.226_230.8;324.23_68.9;337.165_14.1;337.1982_18.9;338.2003_51.7;341.2362_792.3;342.241_130.9;356.2104_103.3 43 87 1644 1644_CNP0060591 0.8726821028295532 0.7889140388510738 InChI=1S/C20H32O6/c1-16(2)13(21)7-12-18(4,24)11-6-5-10-15(11)19(25,9-17(10,3)23)8-14(22)20(12,16)26/h10-12,14-15,22-26H,5-9H2,1-4H3 1392.0;1639.0;1439.0;1056.0;1639.0;1156.0;796.0;796.0;796.0;696.0;1392.0;696.0;696.0;796.0;1392.0;796.0;1392.0;1044.0;1144.0;1492.0;696.0;1392.0;1392.0;1044.0;1392.0;1056.0;1244.0;1156.0;1244.0;696.0;1492.0;1244.0 2 55.054:[C]([C])[C][C];57.0699:[C]([C])([C])[C];69.0699:[C]([C])[C]([C])[C];71.0846:[C]([C])[C]([C])[C];83.0486:C([C])([C]([C])[C])=O;87.0439:[C]([C][C]([C])[O])[O];97.0662:[C][C]C([C]([C])[C])=O;101.06:[C]([C])([C])[C]([C][O])[O];111.044:[C]1[C]C([C]([C])[C]1[O])=O;113.0591:[C]1[C]C([C]([C])[C]1[O])=O;115.0392:[C]([C][C]([C])[O])([C][O])[O];127.0754:[C]1[C]C(C([C])([C])[C]1[O])=O;129.054:C([C])([C])([C]=O)[C]([C][O])[O];131.0696:[C]([C][C]([C][C]([C])[O])[O])[O];139.0797:[C]1[C][C]2[C]([C]1)[C]([C][C]2[O])[O];172.0671:[C]([C][C][O])([C](C([C])([C])[C]=O)[O])[O];179.1108:[C]1[C][C]2[C]([C]1)C([C][C])([C]C2([C])[O])[O];183.0634:[C]1([C]C([C]([C])C1([C][O])[O])=O)[C]([C])[O];195.0998:[C]1([C]C(C([C])([C])C1([C][C])[O])=O)[C]([C])[O];197.0793:[C]1([C]C([C]([C])C1([C]([C])[O])[O])=O)[C]([C])[O];201.1161:[C]1([C]C(C([C])([C])C1([C][O])[O])=O)[C]([C])[O];211.1022:[C]1[C]C(C([C])([C])C1([C]([C][C]([C])[O])[O])[O])=O;225.1107:[C]1[C][C]2[C]([C]1[C]([C])[O])C([C][C][O])([C][C]2[O])[O];323.226:[C]1[C][C]2[C]3[C]1C([C])([C]([C])C([C][C]C3([C]C2([C])[O])[O])([C]([C])[C])[O])[O];324.23:[C]1[C][C]2[C]3[C]1C([C])([C]([C])C([C][C]C3([C]C2([C])[O])[O])([C]([C])[C])[O])[O];337.165:[C]1[C][C]2[C]3[C]1C([C])([C]4[C]C([C]C4([C]([C]C3([C]C2([C])[O])[O])[O])[O])=O)[O];337.1982:[C]1[C][C]2[C]([C]1C([C])([C]3[C]C(C([C])([C])[C]3[O])=O)[O])C([C])([C]C2([C])[O])[O];338.2003:[C]1[C][C]2[C]([C]1C([C])([C]3[C]C(C([C])([C])[C]3[O])=O)[O])C([C])([C]C2([C])[O])[O];339.2038:[C]1[C][C]2[C]([C]1C([C])([C]3[C]C(C([C])([C])[C]3[O])=O)[O])C([C])([C]C2([C])[O])[O];341.2362:[C]1[C][C]2[C]3[C]1C([C])([C]([C])C([C]([C]C3([C]C2([C])[O])[O])[O])([C]([C])[C])[O])[O];342.241:[C]1[C][C]2[C]3[C]1C([C])([C]([C])C([C]([C]C3([C]C2([C])[O])[O])[O])([C]([C])[C])[O])[O];356.2104:[C]1([C])[C]2[C]C([C])([C]C2([C][C](C3([C]([C]C(C3([C])[C])=O)C1([C])[O])[O])[O])[O])[O] 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55.054:[C]([C][C])[C];57.0699:[C]([C])([C])[C];69.0699:[C]([C])[C]([C])[C];71.0846:[C]([C])[C]([C])[C];83.0486:C([C])([C]([C])[C])=O;87.0439:[C]([C][C]([C])[O])[O];97.0662:[C][C]C([C]([C])[C])=O;101.06:[C]([C]C([C])([C])[O])[O];111.044:[C]1[C]C([C]([C])[C]1[O])=O;113.0591:[C]1[C]C([C]([C])[C]1[O])=O;127.0754:[C]1[C]C(C([C])([C])[C]1[O])=O;129.054:C([C])([C])([C]=O)[C]([C][O])[O];131.0696:C([C])([C])([C]=O)[C]([C][O])[O];139.0797:[C]1[C][C]2[C]([C]([C][C]2[O])[C]1)[O];179.1108:[C]1[C][C]2[C](C([C][C])([C]C2([C])[O])[C]1)[O];183.0634:[C]1([C]C([C]([C])C1([C][O])[O])=O)[C]([C])[O];195.0998:[C]1([C]C(C([C])([C])C1([C][C])[O])=O)[C]([C])[O];197.0793:[C]1([C]C([C]([C])C1([C]([C])[O])[O])=O)[C]([C])[O];201.1161:[C]1([C]C(C([C])([C])C1([C][O])[O])=O)[C]([C])[O];211.1022:[C]1[C]C(C([C])([C])C1([C]([C][C][C][O])[O])[O])=O;225.1107:[C]1[C][C]2[C](C([C][C][O])([C][C]2[O])[C]1[C]([C])[O])[O];237.1106:[C]12[C]C(C([C])([C])C1([C]([C][C][C]C2([C])[O])[O])[O])=O;323.226:[C]1[C][C]2[C](C3([C][C]C([C]([C])C([C])([C]13)[O])([C]([C])[C])[O])[C]C2([C])[O])[O];324.23:[C]1[C][C]2[C](C3([C][C]C([C]([C])C([C])([C]13)[O])([C]([C])[C])[O])[C]C2([C])[O])[O];337.165:[C]1[C][C]2[C](C3([C][C](C4([C]([C]C([C]4)=O)C([C])([C]13)[O])[O])[O])[C]C2([C])[O])[O];337.1982:[C]1[C][C]2[C](C([C])([C]C2([C])[O])[C]1C([C])([C]3[C]C(C([C])([C])[C]3[O])=O)[O])[O];338.2003:[C]1[C][C]2[C](C([C])([C]C2([C])[O])[C]1C([C])([C]3[C]C(C([C])([C])[C]3[O])=O)[O])[O];339.2038:[C]1[C][C]2[C](C([C])([C]C2([C])[O])[C]1C([C])([C]3[C]C(C([C])([C])[C]3[O])=O)[O])[O];341.2362:[C]1[C][C]2[C](C3([C][C](C([C]([C])C([C])([C]13)[O])([C]([C])[C])[O])[O])[C]C2([C])[O])[O];342.241:[C]1[C][C]2[C](C3([C][C](C([C]([C])C([C])([C]13)[O])([C]([C])[C])[O])[O])[C]C2([C])[O])[O];356.2104:[C]1([C])C([C])([C]2[C]C(C([C])([C])C2([C]([C]C31[C]C([C])([C][C]3[O])[O])[O])[O])=O)[O] 368.219888744 CNP0271470 C20H32O6 55.054:[C4H6]+H+;57.0699:[C4H6+2H]+H+;69.0699:[C5H8]+H+;71.0846:[C5H8+2H]+H+;83.0486:[C5H8O-H]+;87.0439:[C4H7O2]+;97.0662:[C6H9O]+;101.06:[C5H9O2]+;111.044:[C6H7O2]+;113.0591:[C6H7O2+H]+H+;127.0754:[C7H10O2]+H+;129.054:[C6H9O3]+;131.0696:[C6H9O3+H]+H+;139.0797:[C8H11O2]+;179.1108:[C11H15O2]+;183.0634:[C9H13O4-2H]+;195.0998:[C11H16O3-H]+;197.0793:[C10H15O4-2H]+;201.1161:[C10H16O4]+H+;211.1022:[C11H16O4-H]+;225.1107:[C12H19O4-2H]+;237.1106:[C13H19O4-2H]+;323.226:[C19H30O4]+H+;324.23:[C19H30O4+H]+H+;337.165:[C18H26O6-H]+;337.1982:[C19H30O5-H]+;338.2003:[C19H30O5]+;339.2038:[C19H30O5]+H+;341.2362:[C19H32O5]+H+;342.241:[C19H32O5+H]+H+;356.2104:[C19H30O6+H]+H+ UHFFFAOYSA DSVGYNOFYJLKLN 461.00019574692266 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55.054:[C]([C])[C][C];57.0699:[C]([C])[C][C];69.0699:[C]([C][C])[C][C];71.0846:[C]([C][C])[C][C];79.054:[C]([C][C]=[C][C])[C];81.0696:[C]([C][C]=[C][C])[C];83.0486:[C]([C])[C]([C]=[C])[O];87.0439:[C]([C])[C]C(=O)[O];95.0492:[C]([C])=C1[C][C][C]O1;97.0662:[C][C][C][C]([C]=[C])[O];101.06:[C]([C][C])[C]C(=O)[O];111.044:[C]([C][C]=[C])[C]C(=O)[O];113.0591:[C]([C][C]=[C])[C]C(=O)[O];127.0754:[C]([C][C]=[C][C])[C]C(=O)[O];129.054:[C]([C][C]=[C][O])[C]C(=O)[O];139.0797:C1(=[C])[C][C]2[C][C]([C][C]2O1)[O];179.1108:[C]([C])=C1[C][C]2[C]([C]=[C])[C]([C][C]2O1)[O];183.0634:[C]([C][C]=[C]O[C][C][C][O])[C]C(=O)[O];195.0998:[C](=[C][C][O])[C]1[C]2[C]C(=[C])O[C]2[C][C]1[O];197.0793:[C]([C][C]=[C]O[C]([C][C][O])[C])[C]C(=O)[O];201.1161:[C]([C][C]=C([C])O[C][C][C][O])[C]C(=O)[O];211.1022:[C]([C][C]=C1[C][C][C]([C][C][O])O1)[C]C(=O)[O];225.1107:[C]([C][C]=C1[C][C]2[C][C]([C][C]2O1)[O])[C]C(=O)[O];237.1106:[C]([C][C]=C1[C][C]2[C]([C])[C]([C][C]2O1)[O])[C]C(=O)[O];247.1385:[C]([C][C]=C1[C][C]2[C]([C]=[C][C]([C])[O])[C]([C][C]2O1)[O])[C];263.1699:[C]([C][C]=C1[C][C]2[C]([C]=[C][C]([C][C])[O])[C]([C][C]2O1)[O])[C];323.226:[C]([C][C]=C1[C][C]2[C]([C]=[C][C]([C][C][C][C]([C])[O])[O])[C]([C][C]2O1)[O])[C];324.23:[C]([C][C]=C1[C][C]2[C]([C]=[C][C]([C][C][C][C]([C])[O])[O])[C]([C][C]2O1)[O])[C];337.165:[C]([C][C]=[C]O[C]1[C][C]([C]([C]=[C][C]([C][C][C][C][O])[O])[C]1)[O])[C]C(=O)[O];337.1982:[C]([C][C]=C1[C][C]([C][C]=[C][C]([C][C][C][C]([C])[O])[O])[C]([C])O1)[C]C(=O)[O];338.2003:[C]([C][C]=C1[C][C]([C][C]=[C][C]([C][C][C][C]([C])[O])[O])[C]([C])O1)[C]C(=O)[O];339.2038:[C]([C][C]=C1[C][C]([C][C]=[C][C]([C][C][C][C]([C])[O])[O])[C]([C])O1)[C]C(=O)[O];341.2362:[C]([C][C]=[C][C][C]([C]([C]=[C][C]([C][C][C][C]([C])[O])[O])[C][O])[C])[C]C(=O)[O];356.2104:[C]([C][C]=[C]O[C]1[C][C]([C]([C]=[C][C]([C][C][C][C]([C])[O])[O])[C]1)[O])[C]C(=O)[O] 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368.219888744 CNP0071414 C20H32O6 55.054:[C4H7]+;57.0699:[C4H7+H]+H+;83.0486:[C5H8O-H]+;87.0439:[C4H8O2-H]+;95.0857:[C7H10]+H+;97.0662:[C6H10O-H]+;97.1013:[C7H10+2H]+H+;101.06:[C5H10O2-H]+;115.0392:[C5H7O3]+;127.0754:[C7H12O2-H]+;129.054:[C6H9O3]+;131.0696:[C6H9O3+H]+H+;139.0797:[C8H13O2-2H]+;172.0671:[C8H12O4]+;179.1108:[C11H17O2-2H]+;183.0634:[C9H12O4-H]+;195.0998:[C11H14O3]+H+;197.0793:[C10H14O4-H]+;201.1161:[C10H16O4]+H+;211.1022:[C11H16O4-H]+;225.1107:[C12H17O4]+;237.1106:[C13H17O4]+;247.1385:[C15H20O3-H]+;263.1699:[C16H23O3]+;323.226:[C19H30O4]+H+;324.23:[C19H30O4+H]+H+;337.165:[C18H26O6-H]+;337.1982:[C19H28O5]+H+;338.2003:[C19H28O5+H]+H+;339.2038:[C19H30O5]+H+;341.2362:[C19H30O5+2H]+H+;356.2104:[C19H30O6+H]+H+ UHFFFAOYSA YFJBAACUEPSUJF 448.28028842241537 55.054_48.2;57.0699_31.7;83.0486_15.8;87.0439_48.2;95.0857_65.5;97.0662_14.1;97.1013_21.0;101.06_155.0;115.0392_44.8;127.0754_21.0;129.054_158.5;131.0696_16.5;139.0797_19.6;172.0671_20.0;179.1108_16.5;183.0634_22.0;195.0998_34.4;197.0793_124.0;201.1161_13.8;211.1022_14.5;225.1107_32.7;237.1106_18.3;247.1385_16.5;263.1699_14.5;323.226_230.8;324.23_68.9;337.165_14.1;337.1982_18.9;338.2003_51.7;339.2038_27.6;341.2362_792.3;356.2104_103.3 32 87 1644 1644_CNP0071414 0.8767392597805242 0.7572409849953752 InChI=1S/C20H32O6/c1-7-19(5)14(21)10-13-18(4,11-15(22)23)12(17(2,3)16(24)25)8-9-20(13,6)26-19/h7,12-14,21H,1,8-11H2,2-6H3,(H,22,23)(H,24,25) 708.0;708.0;1244.0;348.0;1044.0;448.0;1244.0;1168.0;1068.0;808.0;796.0;1144.0;796.0;348.0;696.0;696.0;1532.0;1156.0;808.0;712.0;696.0;1244.0;796.0;796.0;1044.0;1244.0;1044.0;1244.0;1244.0;1156.0;1244.0;696.0;1244.0;1044.0;1244.0;1592.0 2 55.054:[C](=[C])[C][C];57.0699:[C]([C])([C])[C];69.0699:[C]([C])[C]([C])[C];71.0846:[C]([C])[C]([C])[C];79.054:[C](=[C])[C]([C])[C][C];81.0696:[C](=[C])[C]([C])[C][C];83.0486:[C](=[C])[C]([C])[C][O];85.1001:[C][C][C][C]([C])[C];87.0439:[C]([C])([C])C(=O)[O];95.0492:[C]([C])C([C])([C])[C]=O;97.0662:[C](=[C])[C]([C])[C]([C])[O];101.06:C([C])([C])([C])C(=O)[O];111.044:[C][C][C][C]([C])C(=O)[O];113.0591:[C]([C])C([C])([C])C(=O)[O];127.0754:[C][C][C]C([C])([C])C(=O)[O];139.0797:[C](=[C])[C]1[C]([C][C][C]([C])O1)[O];169.0476:C([C][C]([C])[C][C]([C])C(=O)[O])(=O)[O];172.0671:C([C][C]([C])[C][C]([C])C(=O)[O])(=O)[O];179.1108:[C](=[C])C1([C])[C]([C][C]([C][C])[C]([C])O1)[O];183.0634:[C]([C])([C]([C])C(=O)[O])[C]([C])[C]C(=O)[O];195.0998:[C][C][C](C([C])([C])C(=O)[O])[C]([C])[C][C]=O;197.0793:[C][C][C]([C]([C])C(=O)[O])[C]([C])[C]C(=O)[O];201.1161:[C]([C])(C([C])([C])C(=O)[O])[C]([C])[C]C(=O)[O];211.1022:[C]1([C][C]([C]([C])O[C]1[C])[O])[C]([C])[C]C(=O)[O];225.1107:[C](=[C])C1([C])[C]([C][C]([C][C]C(=O)[O])[C]([C])O1)[O];237.1106:[C](=[C])C1([C])[C]([C][C]([C][C]C(=O)[O])C([C])([C])O1)[O];241.1148:[C]([C][C][O])C([C])([C]C(=O)[O])[C]C([C])([C])C(=O)[O];263.1699:[C](=[C])C1([C])[C][C][C]2C([C])([C]C(=O)[O])[C][C][C]C2([C])O1;323.226:[C](=[C])C1([C])[C]([C][C]2C([C])([C])[C]([C][C]C2([C])O1)C([C])([C])C(=O)[O])[O];324.23:[C](=[C])C1([C])[C]([C][C]2C([C])([C])[C]([C][C]C2([C])O1)C([C])([C])C(=O)[O])[O];337.165:[C](=[C])C1([C])[C]([C][C]2C([C])([C]C(=O)[O])[C]([C][C]C2([C])O1)[C]C(=O)[O])[O];337.1982:[C](=[C])[C]([C])OC1([C])[C][C][C](C([C])([C])C(=O)[O])C([C])([C]C(=O)[O])[C]1[C];338.2003:[C](=[C])[C]([C])OC1([C])[C][C][C](C([C])([C])C(=O)[O])C([C])([C]C(=O)[O])[C]1[C];339.2038:[C](=[C])[C]([C])OC1([C])[C][C][C](C([C])([C])C(=O)[O])C([C])([C]C(=O)[O])[C]1[C];341.2362:[C]1[C][C](C([C])([C])C(=O)[O])C([C])([C]C(=O)[O])[C]([C][C]([C]([C])[C])[O])[C]1[C];356.2104:[C]1[C][C](C([C])([C])C(=O)[O])C([C])([C]C(=O)[O])[C]2[C][C](C([C])([C])OC12[C])[O] 368.219888744 CNP0325408 C20H32O6 55.054:[C4H6]+H+;57.0699:[C4H6+2H]+H+;69.0699:[C5H8]+H+;71.0846:[C5H8+2H]+H+;79.054:[C6H8-H]+;81.0696:[C6H8]+H+;83.0486:[C5H8O-H]+;85.1001:[C6H11+H]+H+;87.0439:[C4H7O2]+;95.0492:[C6H8O-H]+;97.0662:[C6H10O-H]+;101.06:[C5H8O2]+H+;111.044:[C6H9O2-2H]+;113.0591:[C6H10O2-H]+;127.0754:[C7H12O2-H]+;139.0797:[C8H11O2]+;169.0476:[C8H11O4-2H]+;172.0671:[C8H11O4]+H+;179.1108:[C11H17O2-2H]+;183.0634:[C9H13O4-2H]+;195.0998:[C11H16O3-H]+;197.0793:[C10H15O4-2H]+;201.1161:[C10H16O4]+H+;211.1022:[C11H17O4-2H]+;225.1107:[C12H17O4]+;237.1106:[C13H19O4-2H]+;241.1148:[C12H19O5-2H]+;263.1699:[C16H23O3]+;323.226:[C19H30O4]+H+;324.23:[C19H30O4+H]+H+;337.165:[C18H26O6-H]+;337.1982:[C19H30O5-H]+;338.2003:[C19H30O5]+;339.2038:[C19H30O5]+H+;341.2362:[C19H30O5+2H]+H+;356.2104:[C19H30O6+H]+H+ UHFFFAOYSA XIFSGBXERHTHHK 442.9801426951922 55.054_48.2;57.0699_31.7;69.0699_55.1;71.0846_23.8;79.054_18.6;81.0696_41.3;83.0486_15.8;85.1001_41.3;87.0439_48.2;95.0492_16.2;97.0662_14.1;101.06_155.0;111.044_96.5;113.0591_16.2;127.0754_21.0;139.0797_19.6;169.0476_15.5;172.0671_20.0;179.1108_16.5;183.0634_22.0;195.0998_34.4;197.0793_124.0;201.1161_13.8;211.1022_14.5;225.1107_32.7;237.1106_18.3;241.1148_15.5;263.1699_14.5;323.226_230.8;324.23_68.9;337.165_14.1;337.1982_18.9;338.2003_51.7;339.2038_27.6;341.2362_792.3;356.2104_103.3 36 87 1644 1644_CNP0325408 0.8951911219569545 0.7486258028796712 InChI=1S/C21H28N4O2/c1-13(2)19-10-17(14(3)9-18(19)12-23-15(4)26)11-20-24-25-21(27-20)16-5-7-22-8-6-16/h5-9,13,17-19H,10-12H2,1-4H3,(H,23,26) 796.0;1252.0;696.0;796.0;1586.0;696.0;1686.0;1244.0;1044.0;2316.0;796.0;1101.0;808.0;908.0;1256.0;2252.0;1226.0;1044.0;1326.0;2052.0;1325.0;1201.0;2152.0;796.0;1001.0;1244.0;1044.0;1144.0;1144.0;1044.0;1201.0;2516.0;1244.0;1508.0;1244.0;2252.0;1804.0;653.0;1818.0;1848.0;961.0;2122.0;1918.0;2022.0;908.0;2182.0;1001.0;696.0 2 55.054:[C]([C])([C])[C];57.0699:[C]([C])([C])[C];69.0699:[C]([C])([C])[C][C];71.0846:[C]([C])([C])[C][C];79.054:C([C])(=[C])[C]([C])[C];81.0696:C([C])(=[C])[C]([C])[C];83.0486:[C]([C])[C][C][c]o;85.1001:[C]([C])([C])[C][C][C];91.0545:C([C])(=[C])[C]([C])[C][c];95.0189:[C][C]c1nn[c]o1;95.0492:C([C])(=[C])[C][C][c]o;95.0857:[C]([C])([C])[C]([C])[C][C];97.0662:C([C])(=[C])[C][C][c]o;97.1013:[C]([C])([C])[C]([C])[C][C];107.0847:[C]([C])([C])[C][C][C]=[C][C];109.101:[C]([C])([C])[C][C][C]=[C][C];111.044:[C]([C])[C]c1nn[c]o1;111.1162:[C]([C])([C])[C][C][C]=[C][C];112.0756:C([C])(=N[C][C][C][C])[O];121.1022:[C]([C])([C])[C][C]([C]=[C][C])[C];127.0754:[C]([C])[C]([C])[C]c(n[n])o;133.0503:C([C])(=[C])[C][C]c1nn[c]o1;139.0797:[C]([C])[C]([C])[C]c1nn[c]o1;147.0651:C([C])(=[C])[C]([C])[C]c1nn[c]o1;147.1163:[C]([C])([C])[C][C][C]([C][c])C([C])=[C];161.1326:[C]([C])([C])[C]1[C][C]([C][c])C([C])=[C][C]1;165.1607:[C]([C])([C])[C]1[C][C]([C])C([C])=[C][C]1[C];172.0671:[c]1[c]c([c][c]n1)-c([n])o[c][C][C][C];179.1108:C([C])(=[C][C][C]N=C([C])[O])[C][C][c][n];179.1639:[C]([C])([C])[C]1[C][C]([C])C([C])=[C][C]1[C][N];183.0634:[c]1[c]c([c][c]n1)-[c]o[c][C][C]C([C])=[C];197.0793:[c]1[c]c([c][c]n1)-c([n])o[c][C][C]C([C])=[C];201.1161:[c]1[c]c([c][c]n1)-[c]o[c][C][C]([C])C([C])=[C];207.1956:[C]([C])([C])[C]1[C][C]([C])C([C])=[C][C]1[C]N=[C][C];211.1022:[c]1[c]c([c][c]n1)-[c]nn[c][C][C]([C])C([C])=[C];241.1148:[c]1[c]c([c][c]n1)-c2nnc([C][C]C([C])=[C][C][C])o2;247.1385:C1([C])=[C][C]([C]N=C([C])[O])[C][C][C]1[C]c2nn[c]o2;263.1699:[C]([C])([C])[C]1[C][C]([C]c([n])o)C([C])=[C][C]1[C]N=C([C])[O];323.226:[c]1[c]c([c][c]n1)-[c]o[c][C][C]2[C][C]([C]([C])[C])[C]([C]=C2[C])[C]N=[C][C];324.23:[c]1[c]c([c][c]n1)-[c]o[c][C][C]2[C][C]([C]([C])[C])[C]([C]=C2[C])[C]N=[C][C];337.165:[c]1[c]c([c][c]n1)-c2nnc([C][C]3[C][C]([C])[C]([C]=C3[C])[C]N=C([C])[O])o2;337.1982:[c]1[c]c([c][c]n1)-c2nnc([C][C]3[C][C]([C][C])[C]([C]=C3[C])[C]N=[C][C])o2;338.2003:[c]1[c]c([c][c]n1)-c2nnc([C][C]3[C][C]([C][C])[C]([C]=C3[C])[C]N=[C][C])o2;339.2038:[c]1[c]c([c][c]n1)-c2nnc([C][C]C([C])=[C][C]([C]N=[C][C])[C][C]([C])[C])o2;341.2362:[c]1[c]c([c][c]n1)-[c]o[c][C][C]2[C][C]([C]([C])[C])[C]([C]=C2[C])[C]N=C([C])[O];342.241:[c]1[c]c([c][c]n1)-[c]o[c][C][C]2[C][C]([C]([C])[C])[C]([C]=C2[C])[C]N=C([C])[O];343.2377:[c][c]c([c])-c1nnc([C][C]2[C][C]([C]([C])[C])[C]([C]=C2[C])[C]N=C([C])[O])o1;356.2104:[c]1[c]c([c][c]n1)-c2nnc([C][C]C([C])=[C][C]([C]N=C([C])[O])[C][C]([C])[C])o2 368.221226136 CNP0250623 C21H28N4O2 55.054:[C4H8-H]+;57.0699:[C4H8]+H+;69.0699:[C5H10-H]+;71.0846:[C5H10]+H+;79.054:[C6H9-2H]+;81.0696:[C6H9]+;83.0486:[C5H6O]+H+;85.1001:[C6H11+H]+H+;91.0545:[C7H9-2H]+;95.0189:[C4H3N2O]+;95.0492:[C6H7O]+;95.0857:[C7H13-2H]+;97.0662:[C6H7O+H]+H+;97.1013:[C7H13]+;107.0847:[C8H13-2H]+;109.101:[C8H13]+;111.044:[C5H5N2O+H]+H+;111.1162:[C8H13+H]+H+;112.0756:[C6H10NO]+;121.1022:[C9H15-2H]+;127.0754:[C6H8N2O+2H]+H+;133.0503:[C7H7N2O-2H]+;139.0797:[C7H8N2O+2H]+H+;147.0651:[C8H9N2O-2H]+;147.1163:[C11H17-2H]+;161.1326:[C12H18-H]+;165.1607:[C12H20]+H+;172.0671:[C10H9N2O-H]+;179.1108:[C10H14N2O]+H+;179.1639:[C12H20N]+H+;183.0634:[C12H11NO-2H]+;197.0793:[C12H11N2O-2H]+;201.1161:[C13H13NO+H]+H+;207.1956:[C14H22N+2H]+H+;211.1022:[C13H13N3]+;241.1148:[C14H14N3O]+H+;247.1385:[C13H17N3O2]+;263.1699:[C15H24N2O2-H]+;323.226:[C21H26N2O]+H+;324.23:[C21H26N2O+H]+H+;337.165:[C19H22N4O2-H]+;337.1982:[C20H23N4O+H]+H+;338.2003:[C20H23N4O+2H]+H+;339.2038:[C20H24N4O+2H]+H+;341.2362:[C21H28N2O2]+H+;342.241:[C21H28N2O2+H]+H+;343.2377:[C20H27N3O2+H]+H+;356.2104:[C20H26N4O2+H]+H+ UHFFFAOYSA QSHPWNBASOFNSR 437.9403275259394 55.054_48.2;57.0699_31.7;69.0699_55.1;71.0846_23.8;79.054_18.6;81.0696_41.3;83.0486_15.8;85.1001_41.3;91.0545_19.3;95.0189_65.5;95.0492_16.2;95.0857_65.5;97.0662_14.1;97.1013_21.0;107.0847_14.1;109.101_33.1;111.044_96.5;111.1162_18.3;112.0756_15.2;121.1022_19.3;127.0754_21.0;133.0503_25.5;139.0797_19.6;147.0651_117.1;147.1163_32.4;161.1326_21.0;165.1607_20.7;172.0671_20.0;179.1108_16.5;179.1639_19.3;183.0634_22.0;197.0793_124.0;201.1161_13.8;207.1956_16.5;211.1022_14.5;241.1148_15.5;247.1385_16.5;263.1699_14.5;323.226_230.8;324.23_68.9;337.165_14.1;337.1982_18.9;338.2003_51.7;339.2038_27.6;341.2362_792.3;342.241_130.9;343.2377_17.9;356.2104_103.3 48 87 1644 1644_CNP0250623 0.8349333107559148 0.7437762978194729 InChI=1S/C20H32O6/c1-4-5-6-7-17(23)12-18(26-14(2)22)9-8-15-11-20(25-3)19(24)10-16(15)13-21/h10-11,17-18,21,23-24H,4-9,12-13H2,1-3H3 796.0;1772.0;348.0;1191.0;348.0;1291.0;808.0;1572.0;796.0;908.0;348.0;448.0;696.0;920.0;1324.0;1684.0;1572.0;2167.0;908.0;1572.0;1224.0;708.0;696.0;1572.0;796.0;796.0;1572.0;796.0;696.0;1572.0;1772.0;708.0;1572.0;1672.0;708.0;708.0;696.0;896.0 2 55.054:[C]([C])[C][C];57.0699:[C]([C])[C][C];71.0846:[C]([C])[C][C][C];81.0696:[C]([C])[C][C][C][C];83.0486:[c]([C])c([c])[C][O];85.1001:[C]([C])[C][C][C][C];87.0439:C([C])(=O)O[C][C];95.0189:[c]([c]c([c])[O])[C][O];95.0492:c([C])([c])c([c])[C][O];95.0857:[C]([C])[C][C][C][C][C];97.0662:[C][C][c]c([c])[C][O];97.1013:[C]([C])[C][C][C][C][C];101.06:C([C])(=O)O[C]([C])[C];111.044:[c]([C])c([c][c][O])[C][O];113.0591:[C]([C])[C]([C])OC([C])=O;115.0392:C([C])(=O)O[C][C][C][O];127.0754:[C]([C][c])[C]([C])OC([C])=O;129.054:C([C])(=O)O[C][C][C]([C])[O];131.0696:C([C])(=O)O[C][C][C]([C])[O];139.0797:c([C])([c][c]O[C])c([c])[C][O];195.0656:[C]([C][c]c([c][c][O])[C][O])[C]OC([C])=O;195.0998:[C]([C]c1[c]c(c([c]c1[C][O])[O])O[C])[C];197.0793:[C]([C][c]c([c][c][O])[C][O])[C]OC([C])=O;201.1161:[C]([C][c][c][C][O])[C]([C][C][O])OC([C])=O;211.1022:[C]([C]c1[c]c(c([c]c1[C][O])[O])O[C])[C][O];225.1107:[C]([C]c1[c]c(c([c]c1[C][O])[O])O[C])[C]([C])[O];237.1106:[C]([C]c1[c]c(c([c][c]1)[O])O[C])[C]([C])OC([C])=O;241.1148:[C]([C]c1[c]c(c([c]c1[C][O])[O])O[C])[C]O[C]=O;263.1699:[C]([C])[C][C][C][C]([C][C]([C][C]c([c])[c][c])OC([C])=O)[O];323.226:[C]([C])[C][C][C][C]([C][C]([C][C]c1[c]c(c([c][c]1)[O])O[C])O[C][C])[O];324.23:[C]([C])[C][C][C][C]([C][C]([C][C]c1[c]c(c([c][c]1)[O])O[C])O[C][C])[O];337.165:[C]([C])[C][C][C]([C][C]([C][C]c1[c]c(c([c]c1[C][O])[O])O[C])O[C]=O)[O];337.1982:[C]([C])[C][C][C][C]([C][C]([C][C]c1[c]c(c([c][c]1)[O])O[C])OC([C])=O)[O];338.2003:[C]([C])[C][C][C][C]([C][C]([C][C]c1[c]c(c([c][c]1)[O])O[C])OC([C])=O)[O];339.2038:[C]([C])[C][C][C][C]([C][C]([C][C]c1[c]c(c([c]c1[C])[O])[O])OC([C])=O)[O];341.2362:[C]([C])[C][C][C][C]([C][C]([C][C]c([c][c]O[C])c([c])[C][O])OC([C])=O)[O];342.241:[C]([C])[C][C][C][C]([C][C]([C][C][c]c([c]c([c]O[C])[O])[C][O])O[C][C])[O];356.2104:[C]([C])[C][C][C][C]([C][C]([C][C][c]c([c]c([c]O[C])[O])[C][O])OC([C])=O)[O] 368.219888744 CNP0139010 C20H32O6 55.054:[C4H8-H]+;57.0699:[C4H9]+;71.0846:[C5H11]+;81.0696:[C6H10-H]+;83.0486:[C5H6O]+H+;85.1001:[C6H10+2H]+H+;87.0439:[C4H6O2]+H+;95.0189:[C5H4O2-H]+;95.0492:[C6H7O]+;95.0857:[C7H13-2H]+;97.0662:[C6H8O]+H+;97.1013:[C7H13]+;101.06:[C5H8O2]+H+;111.044:[C6H7O2]+;113.0591:[C6H10O2-H]+;115.0392:[C5H8O3-H]+;127.0754:[C7H10O2]+H+;129.054:[C6H10O3-H]+;131.0696:[C6H10O3]+H+;139.0797:[C8H10O2]+H+;195.0656:[C10H13O4-2H]+;195.0998:[C11H14O3]+H+;197.0793:[C10H13O4]+;201.1161:[C10H15O4+H]+H+;211.1022:[C11H14O4]+H+;225.1107:[C12H16O4]+H+;237.1106:[C13H16O4]+H+;241.1148:[C12H14O5+2H]+H+;263.1699:[C16H25O3-2H]+;323.226:[C19H29O4+H]+H+;324.23:[C19H29O4+2H]+H+;337.165:[C18H26O6-H]+;337.1982:[C19H28O5]+H+;338.2003:[C19H28O5+H]+H+;339.2038:[C19H28O5+2H]+H+;341.2362:[C19H31O5+H]+H+;342.241:[C19H31O5+2H]+H+;356.2104:[C19H31O6]+H+ UHFFFAOYSA ZZYCHYCROSQANS 435.1034044246616 55.054_48.2;57.0699_31.7;71.0846_23.8;81.0696_41.3;83.0486_15.8;85.1001_41.3;87.0439_48.2;95.0189_65.5;95.0492_16.2;95.0857_65.5;97.0662_14.1;97.1013_21.0;101.06_155.0;111.044_96.5;113.0591_16.2;115.0392_44.8;127.0754_21.0;129.054_158.5;131.0696_16.5;139.0797_19.6;195.0656_15.8;195.0998_34.4;197.0793_124.0;201.1161_13.8;211.1022_14.5;225.1107_32.7;237.1106_18.3;241.1148_15.5;263.1699_14.5;323.226_230.8;324.23_68.9;337.165_14.1;337.1982_18.9;338.2003_51.7;339.2038_27.6;341.2362_792.3;342.241_130.9;356.2104_103.3 38 87 1644 1644_CNP0139010 0.8662791426370977 0.7428191642886193 InChI=1S/C20H32O6/c1-17(2,16(23)24)12-6-8-19(4)13(18(12,3)10-15(21)22)7-9-20(5,26-19)14-11-25-14/h12-14H,6-11H2,1-5H3,(H,21,22)(H,23,24) 708.0;1044.0;1156.0;348.0;1044.0;448.0;1244.0;1244.0;808.0;796.0;1144.0;808.0;348.0;708.0;708.0;1616.0;1156.0;1504.0;808.0;796.0;1404.0;696.0;1244.0;796.0;796.0;1044.0;1244.0;1044.0;1244.0;1244.0;1156.0;1244.0;696.0;1604.0;1044.0;1244.0 2 55.054:[C]([C])([C])[C];57.0699:[C]([C])[C][C];69.0699:[C]([C])[C]([C])[C];71.0846:[C]([C])[C]([C])[C];81.0696:[C][C][C][C]([C])[C];83.0486:[C]1([C]O1)[C]([C])[C];85.1001:[C][C][C][C]([C])[C];87.0439:[C]([C])([C])C(=O)[O];95.0492:[C]([C])C([C])([C])[C]=O;95.0857:[C]([C])[C]([C])[C][C][C];97.0662:[C]([C])[C]([C])[C]1[C]O1;97.1013:[C]([C])[C]([C])[C][C][C];101.06:C([C])([C])([C])C(=O)[O];111.044:[C][C][C][C]([C])C(=O)[O];113.0591:[C]([C])C([C])([C])C(=O)[O];127.0754:[C][C][C]C([C])([C])C(=O)[O];139.0797:[C]1[C][C][C]OC1([C])[C]2[C]O2;169.0476:C([C][C]([C])[C][C]([C])C(=O)[O])(=O)[O];172.0671:C([C][C]([C])[C][C]([C])C(=O)[O])(=O)[O];179.1108:[C]1[C][C]([C][C])[C]([C])OC1([C])[C]2[C]O2;183.0634:[C]([C])([C]([C])C(=O)[O])[C]([C])[C]C(=O)[O];195.0998:[C][C][C](C([C])([C])C(=O)[O])[C]([C])[C][C]=O;197.0793:[C][C][C]([C]([C])C(=O)[O])[C]([C])[C]C(=O)[O];201.1161:[C]([C])(C([C])([C])C(=O)[O])[C]([C])[C]C(=O)[O];211.1022:[C]([C][C][C]([C])[C]C(=O)[O])C([C])([C]1[C]O1)[O];225.1107:[C]1[C][C]([C][C]C(=O)[O])[C]([C])OC1([C])[C]2[C]O2;237.1106:[C]1[C][C]([C][C]C(=O)[O])C([C])([C])OC1([C])[C]2[C]O2;263.1699:[C]1[C][C]C([C])([C][C]=O)[C]2[C][C]C([C])([C]3[C]O3)OC12[C];323.226:[C]1[C][C](C([C])([C])C(=O)[O])C([C])([C])[C]2[C][C]C([C])([C]3[C]O3)OC12[C];324.23:[C]1[C][C](C([C])([C])C(=O)[O])C([C])([C])[C]2[C][C]C([C])([C]3[C]O3)OC12[C];337.165:[C]1[C][C]([C]C(=O)[O])C([C])([C]C(=O)[O])[C]2[C][C]C([C])([C]3[C]O3)OC12[C];337.1982:[C]1[C][C](C([C])([C])C(=O)[O])C([C])([C]C(=O)[O])[C]2[C][C]C([C])([C])OC12[C];338.2003:[C]1[C][C](C([C])([C])C(=O)[O])C([C])([C]C(=O)[O])[C]2[C][C]C([C])([C])OC12[C];339.2038:[C]1[C][C](C([C])([C])C(=O)[O])C([C])([C]C(=O)[O])[C]2[C][C]C([C])([C])OC12[C];341.2362:[C]1[C][C](C([C])([C]C(=O)[O])[C]C([C])([C])C(=O)[O])C([C])([C])OC1([C])[C][C];356.2104:[C]1[C][C](C([C])([C]C(=O)[O])[C]C([C])([C])C(=O)[O])C([C])([C])OC1([C])[C]2[C]O2 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55.054_48.2;57.0699_31.7;69.0699_55.1;71.0846_23.8;81.0696_41.3;83.0486_15.8;85.1001_41.3;87.0439_48.2;95.0492_16.2;95.0857_65.5;97.0662_14.1;97.1013_21.0;101.06_155.0;111.044_96.5;113.0591_16.2;127.0754_21.0;139.0797_19.6;169.0476_15.5;172.0671_20.0;179.1108_16.5;183.0634_22.0;195.0998_34.4;197.0793_124.0;201.1161_13.8;211.1022_14.5;225.1107_32.7;237.1106_18.3;263.1699_14.5;323.226_230.8;324.23_68.9;337.165_14.1;337.1982_18.9;338.2003_51.7;339.2038_27.6;341.2362_792.3;356.2104_103.3 36 87 1644 1644_CNP0160287 0.8687794479642301 0.7420018631245421 InChI=1S/C20H32O6/c1-14(21)7-6-8-15(22)11-12-17-16(18-13-19(17)26-25-18)9-4-2-3-5-10-20(23)24/h2,4,11-12,14-19,21-22H,3,5-10,13H2,1H3,(H,23,24) 696.0;696.0;808.0;348.0;696.0;448.0;808.0;896.0;696.0;796.0;1244.0;808.0;348.0;842.0;842.0;1402.0;708.0;1044.0;796.0;796.0;1244.0;612.0;796.0;348.0;348.0;696.0;696.0;696.0;1156.0;796.0;348.0;712.0;896.0 2 55.054:[C][C]=[C][C];57.0699:[C]([C])[C][C];69.0699:[C]([C]=[C][C])[C];71.0846:[C]([C][C])[C][C];79.054:[C]([C]=[C][C])[C][C];81.0696:[C]([C]=[C][C])[C][C];83.0486:[C]([C])[C]([C]=[C])[O];87.0439:[C]([C])[C]C(=O)[O];95.0492:[C]([C]=[C])[C][C][C]=O;95.0857:[C]([C]=[C][C][C])[C][C];97.0662:[C][C][C][C]([C]=[C])[O];97.1013:[C]([C]=[C][C][C])[C][C];101.06:[C]([C])[C][C]C(=O)[O];111.044:[C]1([C])[C][C]2[C][C]1OO2;113.0591:[C]([C]=[C])[C][C]C(=O)[O];127.0754:[C]([C]=[C][C])[C][C]C(=O)[O];139.0797:[C](=[C])[C][C]1[C][C]2[C][C]1OO2;179.1108:[C][C]=[C][C][C]1[C]([C]=[C])[C]2[C][C]1OO2;195.0998:[C](=[C])[C][C]1[C]([C]=[C][C][O])[C]2[C][C]1OO2;201.1161:[C]([C]=[C][C][C][C]([C])O[O])[C][C]C(=O)[O];211.1022:[C]([C]=[C][C][C][C]1[C][C]OO1)[C][C]C(=O)[O];225.1107:[C]([C]=[C][C][C]1[C][C]2[C][C]1OO2)[C][C]C(=O)[O];237.1106:[C]([C]=[C][C][C]1[C]([C])[C]2[C][C]1OO2)[C][C]C(=O)[O];247.1385:[C]([C]=[C][C][C]1[C]([C]=[C][C]([C])[O])[C]2[C][C]1OO2)[C][C];263.1699:[C]([C]=[C][C][C]1[C]([C]=[C][C]([C][C])[O])[C]2[C][C]1OO2)[C][C];323.226:[C]([C]=[C][C][C]1[C]([C]=[C][C]([C][C][C][C]([C])[O])[O])[C]2[C][C]1OO2)[C][C];324.23:[C]([C]=[C][C][C]1[C]([C]=[C][C]([C][C][C][C]([C])[O])[O])[C]2[C][C]1OO2)[C][C];337.165:[C]([C]=[C][C][C]1[C]([C]=[C][C]([C][C][C][C][O])[O])[C]OO[C]1)[C][C]C(=O)[O];337.1982:[C]([C]=[C][C][C]1[C]([C]=[C][C]([C][C][C][C])[O])[C]2[C][C]1OO2)[C][C]C(=O)[O];338.2003:[C]([C]=[C][C][C][C]([C]=[C][C]([C][C][C][C]([C])[O])[O])[C]([C])[O])[C][C]C(=O)[O];339.2038:[C]([C]=[C][C][C][C]([C]=[C][C]([C][C][C][C]([C])[O])[O])[C]([C])[O])[C][C]C(=O)[O];341.2362:[C]([C]=[C][C][C]([C]([C]=[C][C]([C][C][C][C]([C])[O])[O])[C][O])[C])[C][C]C(=O)[O];356.2104:[C]([C]=[C][C][C]1[C]([C]=[C][C]([C][C][C][C]([C])[O])[O])[C]OO[C]1)[C][C]C(=O)[O] 368.219888744 CNP0082676 C20H32O6 55.054:[C4H6]+H+;57.0699:[C4H7+H]+H+;69.0699:[C5H8]+H+;71.0846:[C5H9+H]+H+;79.054:[C6H9-2H]+;81.0696:[C6H9]+;83.0486:[C5H8O-H]+;87.0439:[C4H7O2]+;95.0492:[C6H7O]+;95.0857:[C7H10]+H+;97.0662:[C6H10O-H]+;97.1013:[C7H10+2H]+H+;101.06:[C5H8O2]+H+;111.044:[C6H8O2-H]+;113.0591:[C6H9O2]+;127.0754:[C7H11O2]+;139.0797:[C8H10O2]+H+;179.1108:[C11H14O2]+H+;195.0998:[C11H14O3]+H+;201.1161:[C10H15O4+H]+H+;211.1022:[C11H16O4-H]+;225.1107:[C12H17O4]+;237.1106:[C13H18O4-H]+;247.1385:[C15H21O3-2H]+;263.1699:[C16H23O3]+;323.226:[C19H30O4]+H+;324.23:[C19H30O4+H]+H+;337.165:[C18H27O6-2H]+;337.1982:[C19H27O5+H]+H+;338.2003:[C19H30O5]+;339.2038:[C19H30O5]+H+;341.2362:[C19H30O5+2H]+H+;356.2104:[C19H30O6+H]+H+ UHFFFAOYSA MTVPUJQVDLAVML 434.0653737977688 55.054_48.2;57.0699_31.7;69.0699_55.1;71.0846_23.8;79.054_18.6;81.0696_41.3;83.0486_15.8;87.0439_48.2;95.0492_16.2;95.0857_65.5;97.0662_14.1;97.1013_21.0;101.06_155.0;111.044_96.5;113.0591_16.2;127.0754_21.0;139.0797_19.6;179.1108_16.5;195.0998_34.4;201.1161_13.8;211.1022_14.5;225.1107_32.7;237.1106_18.3;247.1385_16.5;263.1699_14.5;323.226_230.8;324.23_68.9;337.165_14.1;337.1982_18.9;338.2003_51.7;339.2038_27.6;341.2362_792.3;356.2104_103.3 33 87 1644 1644_CNP0082676 0.8429529382261585 0.7403084429728307 InChI=1S/C21H28N4O2/c1-24(2)18-10-8-15(9-11-18)19-22-23-20(27-19)17-12-13-25(14-17)21(26)16-6-4-3-5-7-16/h8-11,16-17H,3-7,12-14H2,1-2H3 796.0;696.0;796.0;2069.0;696.0;1969.0;853.0;1001.0;448.0;710.0;1048.0;1048.0;1148.0;1861.0;1226.0;1001.0;1326.0;1201.0;1048.0;1918.0;1001.0;753.0;1148.0;1101.0;1144.0;1761.0;1761.0;1657.0;1456.0;1572.0;753.0;853.0;1091.0;1158.0;958.0;1848.0;2299.0;1158.0;1244.0;1115.0;2239.0;2339.0;710.0;448.0 2 55.054:[C][C][C][C];57.0699:[C][C][C][C];69.0699:[C]([C][C][C])[C];71.0846:[C]([C][C][C])[C];79.054:[c]1[c][c][c][c][c]1;83.0486:[C]([C])[C]([C])[C]=O;85.1001:[C]1[C][C][C][C][C]1;91.0545:[c]1[c]c([c][c][c]1)-[c];95.0189:[C]([C])c1nn[c]o1;95.0492:[C]([C])[C]([C][C])[C]=O;95.0857:[C]1[C][C][C][C]([C]1)[C];97.0662:[C]([C])[C]([C][C])[C]=O;97.1013:[C]1[C][C][C][C]([C]1)[C];111.044:[C]([C])([C])c1nn[c]o1;112.0756:[C]1[C][C][C]N1C([C])=O;115.0392:[c]1[c]c([c][c][c]1)-[c]n[n];127.0754:[C]1[C][C]([C][N]1)c(n[n])o;129.054:[c]1[c]c([c][c]c1[N][C])-[c][n];131.0696:[c]1[c]c([c][c]c1N([C])[C])-[c];133.0503:[c][c]c([c][c])-c1nn[c]o1;139.0797:[C]1[C][C]([C][N]1)c2nn[c]o2;147.0651:[c]1[c]c([c][c][c]1)-c2nn[c]o2;165.1607:[C]1[C][C][C][C]([C]1)[C]N2[C][C][C][C]2;169.0476:[c]1[c]c([c][c][c]1)-c2nnc([C][C])o2;172.0671:[c]1[c]c([c][c][c]1)-c2nnc([C][C])o2;179.1108:[C]([C])[C]([C])C(N1[C][C][C]([C]1)[c][n])=O;179.1639:[C]1[C][C][C][C]([C]1)[C]N2[C][C][C]([C]2)[c];183.0634:[c]1[c]c([c][c][c]1)-c2nnc([C]([C])[C])o2;195.0998:[C]1[C][C]([C]N1C([C][C])=O)c2nn[c]o2;197.0793:[c]1[c]c([c][c][c]1)-c2nnc([C]([C][C])[C])o2;201.1161:[c]1[c]c([c][c]c1N([C])[C])-[c]nn[c][C][C];211.1022:[c]1[c]c([c][c]c1N([C])[C])-[c]nn[c][C]([C])[C];241.1148:[c]1[c]c([c][c]c1[N][C])-c2nnc([C]3[C][C][N][C]3)o2;247.1385:[C]1[C][C][C][C]([C]1)C(N2[C][C][C]([C]2)c3nn[c]o3)=O;323.226:[C]1[C][C][C][C]([C]1)[C]N2[C][C][C]([C]2)[c]o[c]-c3[c][c]c([c][c]3)N([C])[C];324.23:[C]1[C][C][C][C]([C]1)[C]N2[C][C][C]([C]2)[c]o[c]-c3[c][c]c([c][c]3)N([C])[C];337.165:[C]1[C][C][C][C]([C]1)C(N2[C][C][C]([C]2)c3nnc(-c4[c][c]c([c][c]4)[N])o3)=O;337.1982:[C]1[C][C][C][C]([C]1)[C]N2[C][C][C]([C]2)c3nnc(-c4[c][c]c([c][c]4)[N][C])o3;338.2003:[C]1[C][C][C][C]([C]1)[C]N2[C][C][C]([C]2)c3nnc(-c4[c][c]c([c][c]4)[N][C])o3;339.2038:[C]1[C][C][C][C]([C]1)[C]N2[C][C][C]([C]2)c3nnc(-c4[c][c]c([c][c]4)[N][C])o3;341.2362:[C]1[C][C][C][C]([C]1)C(N2[C][C][C]([C]2)[c]o[c]-c3[c][c]c([c][c]3)N([C])[C])=O;342.241:[C]1[C][C][C][C]([C]1)C(N2[C][C][C]([C]2)[c]o[c]-c3[c][c]c([c][c]3)N([C])[C])=O;343.2377:[C]([C])[C]([C][C])C(N1[C][C][C]([C]1)c([n])o[c]-c2[c][c]c([c][c]2)N([C])[C])=O;356.2104:[C]1[C][C][C][C]([C]1)C([N][C][C]([C])c2nnc(-c3[c][c]c([c][c]3)N([C])[C])o2)=O 368.221226136 CNP0013941 C21H28N4O2 55.054:[C4H8-H]+;57.0699:[C4H8]+H+;69.0699:[C5H10-H]+;71.0846:[C5H10]+H+;79.054:[C6H4+2H]+H+;83.0486:[C5H7O]+;85.1001:[C6H11+H]+H+;91.0545:[C7H4+2H]+H+;95.0189:[C4H3N2O]+;95.0492:[C6H9O-2H]+;95.0857:[C7H11]+;97.0662:[C6H9O]+;97.1013:[C7H11+H]+H+;111.044:[C5H5N2O+H]+H+;112.0756:[C6H8NO+H]+H+;115.0392:[C7H4N2-H]+;127.0754:[C5H7N3O+H]+H+;129.054:[C8H7N2-2H]+;131.0696:[C9H10N-H]+;133.0503:[C7H4N2O]+H+;139.0797:[C6H7N3O+H]+H+;147.0651:[C8H4N2O+2H]+H+;165.1607:[C11H18N]+H+;169.0476:[C10H7N2O-2H]+;172.0671:[C10H7N2O]+H+;179.1108:[C10H14N2O]+H+;179.1639:[C12H18N+2H]+H+;183.0634:[C11H9N2O-2H]+;195.0998:[C9H10N3O2+2H]+H+;197.0793:[C12H11N2O-2H]+;201.1161:[C12H13N3+H]+H+;211.1022:[C13H15N3-2H]+;241.1148:[C13H14N4O-H]+;247.1385:[C13H18N3O2-H]+;323.226:[C21H28N2O-H]+;324.23:[C21H28N2O]+;337.165:[C19H22N4O2-H]+;337.1982:[C20H25N4O]+;338.2003:[C20H25N4O]+H+;339.2038:[C20H25N4O+H]+H+;341.2362:[C21H28N2O2]+H+;342.241:[C21H28N2O2+H]+H+;343.2377:[C20H26N3O2+2H]+H+;356.2104:[C20H26N4O2+H]+H+ UHFFFAOYSA FTPBBGOUXRBPLF 433.0747360545507 55.054_48.2;57.0699_31.7;69.0699_55.1;71.0846_23.8;79.054_18.6;83.0486_15.8;85.1001_41.3;91.0545_19.3;95.0189_65.5;95.0492_16.2;95.0857_65.5;97.0662_14.1;97.1013_21.0;111.044_96.5;112.0756_15.2;115.0392_44.8;127.0754_21.0;129.054_158.5;131.0696_16.5;133.0503_25.5;139.0797_19.6;147.0651_117.1;165.1607_20.7;169.0476_15.5;172.0671_20.0;179.1108_16.5;179.1639_19.3;183.0634_22.0;195.0998_34.4;197.0793_124.0;201.1161_13.8;211.1022_14.5;241.1148_15.5;247.1385_16.5;323.226_230.8;324.23_68.9;337.165_14.1;337.1982_18.9;338.2003_51.7;339.2038_27.6;341.2362_792.3;342.241_130.9;343.2377_17.9;356.2104_103.3 44 87 1644 1644_CNP0013941 0.8285765220238841 0.7351302892577318 InChI=1S/C23H29NO3/c1-22(2)9-14-10-23(3,12-22)13-24(14)11-18-19(25)8-7-16-15-5-4-6-17(15)21(26)27-20(16)18/h7-8,14,25H,4-6,9-13H2,1-3H3/p+1 796.0;696.0;1168.0;796.0;808.0;696.0;708.0;1451.0;1406.0;1604.0;796.0;1449.0;808.0;1201.0;908.0;1920.0;708.0;1504.0;708.0;808.0;1406.0;1651.0;753.0;1306.0;1920.0;1201.0;1001.0;708.0;1101.0;1977.0;1932.0;2132.0;1158.0;1244.0;2120.0;1572.0;1224.0;1306.0 2 55.054:[C]([C])([C])[C];57.0699:[C]([C])([C])[C];69.0699:C([C])([C])([C])[C];71.0846:C([C])([C])([C])[C];79.054:[C]1[C][C]c([c]1)[c];81.0696:[C][C]C([C])([C])[C];83.0486:[c]([C])c([C])c=O;85.1001:[C][C]C([C])([C])[C];86.0961:[C]1[C][C]([C])[C][N+]1;91.0545:[C]([C])[c]c([C])[c][c];95.0189:[c]([C])c([C])c(=O)o;95.0492:[C]1[C][C]c([c]1)c=O;95.0857:[C]([C])[C]C([C])([C])[C];97.0662:[C]1[C][C]c([c]1)[c]o;97.1013:[C]([C])[C]C([C])([C])[C];105.0698:[C]([C])[c]c([C])[c][c][c];107.0847:[C]1[C][C]([C])[C][C]([C])[C]1;109.101:[C]1[C][C]([C])[C][C]([C])[C]1;111.044:[C]1[C][C]c([c]1)c(=O)o;111.1162:[C]1[C][C]([C])[C][C]([C])[C]1;112.0756:[c]([c])c([c][C][N+][C])[O];116.0698:[C]1[C][C][c]c1c([c][c])[c];119.0857:[C]1[C][C][c]c1c([c][c])[c];121.1022:[C]1[C][C]([C])[C]C([C])([C]1)[C];132.9965:[c]1[c][c]c([c]c1[O])oc=O;144.9944:[c]([c]c1[c][c]c(=O)o[c]1)[c][O];165.1607:[C]12[C][C]([C])[C]C([C])([C]1)[C][N+]2[C][c];179.1639:[C]12[C]C([C])([C])[C]C([C])([C]1)[C][N+]2[C][c];217.0683:[c]1[c]c2c([C])c([C])c(=O)oc2c([C][N+])c1[O];308.2502:[C]1[C][C][c]c1c2[c][c][c]c([C][N+]3[C]C4([C])[C][C]3[C]C([C])([C])[C]4)[c]2;323.226:[C]1[C][C][c]c1c2[c][c]c(c([C][N+]3[C]C4([C])[C][C]3[C]C([C])([C])[C]4)[c]2)[O];324.23:[C]1[C][C][c]c1c2[c][c]c(c([C][N+]3[C]C4([C])[C][C]3[C]C([C])([C])[C]4)[c]2)[O];337.165:[C]1[C][C]c2c1c3[c][c]c(c([C][N+]4[C]C5([C])[C][C]4[C][C][C]5)c3oc2=O)[O];337.1982:[C]1[C][C]c2c1c3[c][c][c]c([C][N+]4[C]C5([C])[C][C]4[C][C]([C])[C]5)c3oc2=O;338.2003:[C]1[C][C]c2c1c3[c][c][c]c([C][N+]4[C]C5([C])[C][C]4[C][C]([C])[C]5)c3oc2=O;341.2362:[C]1[C][C][c]c1c2[c][c]c(c([C][N+]3[C]C4([C])[C][C]3[C]C([C])([C])[C]4)c2o)[O];342.241:[C]1[C][C][c]c1c2[c][c]c(c([C][N+]3[C]C4([C])[C][C]3[C]C([C])([C])[C]4)c2o)[O];356.2104:[C]1[C][C]c2c1c3[c][c]c(c([C][N+][C]4[C]C([C])([C])[C][C]([C])[C]4)c3oc2=O)[O] 368.22202024009 CNP0066010 C23H30NO3+ 55.054:[C4H8-H]+;57.0699:[C4H8]+H+;69.0699:[C5H10-H]+;71.0846:[C5H10]+H+;79.054:[C6H6]+H+;81.0696:[C6H10-H]+;83.0486:[C5H4O+2H]+H+;85.1001:[C6H11+H]+H+;86.0961:[C5H9N+2H]+H+;91.0545:[C7H7]+;95.0189:[C5H4O2-H]+;95.0492:[C6H6O]+H+;95.0857:[C7H12-H]+;97.0662:[C6H6O+2H]+H+;97.1013:[C7H12]+H+;105.0698:[C8H8]+H+;107.0847:[C8H13-2H]+;109.101:[C8H13]+;111.044:[C6H6O2]+H+;111.1162:[C8H13+H]+H+;112.0756:[C6H8NO+H]+H+;116.0698:[C9H8]+;119.0857:[C9H8+2H]+H+;121.1022:[C9H15-2H]+;132.9965:[C7H3O3-2H]+;144.9944:[C8H3O3-2H]+;165.1607:[C11H18N]+H+;179.1639:[C12H21N]+;217.0683:[C12H10NO3]+H+;308.2502:[C22H28N+H]+H+;323.226:[C22H30NO-H]+;324.23:[C22H30NO]+;337.165:[C21H24NO3-H]+;337.1982:[C22H25NO2+H]+H+;338.2003:[C22H25NO2+2H]+H+;341.2362:[C22H30NO2]+H+;342.241:[C22H30NO2+H]+H+;356.2104:[C22H28NO3+H]+H+ UHFFFAOYSA XOKFJDHQQIGDJM 430.0455560219536 55.054_48.2;57.0699_31.7;69.0699_55.1;71.0846_23.8;79.054_18.6;81.0696_41.3;83.0486_15.8;85.1001_41.3;86.0961_18.6;91.0545_19.3;95.0189_65.5;95.0492_16.2;95.0857_65.5;97.0662_14.1;97.1013_21.0;105.0698_13.8;107.0847_14.1;109.101_33.1;111.044_96.5;111.1162_18.3;112.0756_15.2;116.0698_19.3;119.0857_20.3;121.1022_19.3;132.9965_13.8;144.9944_14.5;165.1607_20.7;179.1639_19.3;217.0683_18.3;308.2502_13.8;323.226_230.8;324.23_68.9;337.165_14.1;337.1982_18.9;338.2003_51.7;341.2362_792.3;342.241_130.9;356.2104_103.3 38 87 1644 1644_CNP0066010 0.8343253384008857 0.7328324433025218 InChI=1S/C18H31N3O5/c22-17(23)13-15-2-4-21(18(24)20-7-11-26-12-8-20)14-16(15)1-3-19-5-9-25-10-6-19/h15-16H,1-14H2,(H,22,23)/p-1 958.0;1058.0;448.0;348.0;1013.0;808.0;1156.0;796.0;708.0;708.0;1213.0;753.0;753.0;1101.0;1001.0;1263.0;405.0;958.0;610.0;1561.0;1058.0;1058.0;710.0;958.0;915.0;958.0;808.0;696.0 2 55.054:[C][C][C][C];57.0699:[C][C][C][C];83.0486:[C][C][C][C][C]=O;86.0961:[C]([C])N([C])[C][C];87.0439:[C]([C])[C]C(=O)[O-];101.06:[C][C][C][C]C(=O)[O-];111.044:[C]([C]C(=O)[O-])[C]([C])[C];113.0591:[C]([C]C(=O)[O-])[C]([C])[C];115.0392:[C]([C][N]C([N])=O)O[C];116.0698:[C]1[C]N([C][C]O1)[C]=O;127.0754:[C][C][C]([C]C(=O)[O-])[C][C];129.054:[C]1[C]N([C][C]O1)C([N])=O;131.0696:[C]([C][N]C(N([C])[C])=O)[O];139.0797:[C][C][C]([C]C(=O)[O-])[C]([C])[C];195.0656:[C]1[C][C]([C]C(=O)[O-])[C]([C])[C]N1C([N])=O;195.0998:[C][C][C]1[C]N([C][C][C]1[C]C(=O)[O-])[C]=O;197.0793:[C]1[C][C]([C]C(=O)[O-])[C]([C])[C]N1C([N])=O;211.1022:[C][C][C]1[C]N([C][C][C]1[C]C(=O)[O-])C([N])=O;225.1107:[C]([C][C]1[C]N([C][C][C]1[C]C(=O)[O-])[C]=O)[N][C];237.1106:[C]1[C][C]([C][C]=O)[C][C]N1C(N2[C][C]O[C][C]2)=O;241.1148:[C]([C][C][C]C(=O)[O-])N([C])C(N1[C][C]O[C][C]1)=O;323.226:[C]([C][C]1[C]N([C][C][C]1[C])C(N2[C][C]O[C][C]2)=O)N3[C][C]O[C][C]3;324.23:[C]([C][C]1[C]N([C][C][C]1[C])C(N2[C][C]O[C][C]2)=O)N3[C][C]O[C][C]3;337.1982:[C]([C][C]1[C]N([C][C][C]1[C]C(=O)[O-])C(N2[C][C]O[C][C]2)=O)N([C])[C][C];338.2003:[C]([C][C]1[C]N([C][C][C]1[C]C(=O)[O-])C(N2[C][C]O[C][C]2)=O)N([C])[C][C];339.2038:[C]([C][C]1[C]N([C][C][C]1[C]C(=O)[O-])C(N2[C][C]O[C][C]2)=O)N([C])[C][C];341.2362:[C]([C][C]([C][N]C(N1[C][C]O[C][C]1)=O)[C]([C])[C][C]=O)N2[C][C]O[C][C]2;356.2104:[C]([C][C]([C][N]C(N1[C][C]O[C][C]1)=O)[C]([C])[C]C(=O)[O-])N2[C][C]O[C][C]2 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368.219888744 CNP0383994 C20H32O6 55.054:[C4H6]+H+;57.0699:[C4H7+H]+H+;69.0699:[C5H8]+H+;71.0846:[C5H9+H]+H+;79.054:[C6H9-2H]+;81.0696:[C6H9]+;83.0486:[C5H8O-H]+;87.0439:[C4H7O2]+;95.0492:[C6H7O]+;95.0857:[C7H10]+H+;97.0662:[C6H10O-H]+;97.1013:[C7H10+2H]+H+;101.06:[C5H8O2]+H+;111.044:[C6H8O2-H]+;113.0591:[C6H9O2]+;127.0754:[C7H11O2]+;139.0797:[C8H10O2]+H+;179.1108:[C11H14O2]+H+;195.0998:[C11H14O3]+H+;201.1161:[C10H17O4]+;211.1022:[C11H16O4-H]+;225.1107:[C12H17O4]+;237.1106:[C13H18O4-H]+;247.1385:[C15H21O3-2H]+;263.1699:[C16H23O3]+;323.226:[C19H30O4]+H+;324.23:[C19H30O4+H]+H+;337.165:[C18H27O6-2H]+;337.1982:[C19H27O5+H]+H+;338.2003:[C19H27O5+2H]+H+;339.2038:[C19H30O5]+H+;341.2362:[C19H30O5+2H]+H+;356.2104:[C19H30O6+H]+H+ UHFFFAOYSA WOQBOHYWWJRXPR 424.3863378960452 55.054_48.2;57.0699_31.7;69.0699_55.1;71.0846_23.8;79.054_18.6;81.0696_41.3;83.0486_15.8;87.0439_48.2;95.0492_16.2;95.0857_65.5;97.0662_14.1;97.1013_21.0;101.06_155.0;111.044_96.5;113.0591_16.2;127.0754_21.0;139.0797_19.6;179.1108_16.5;195.0998_34.4;201.1161_13.8;211.1022_14.5;225.1107_32.7;237.1106_18.3;247.1385_16.5;263.1699_14.5;323.226_230.8;324.23_68.9;337.165_14.1;337.1982_18.9;338.2003_51.7;339.2038_27.6;341.2362_792.3;356.2104_103.3 33 87 1644 1644_CNP0383994 0.8551574644788702 0.7250536126143755 InChI=1S/C20H32O6/c1-18(2)14-9-16(23)20(11-26-20)13(19(14,3)8-7-15(18)22)6-5-12(10-21)17(24)25-4/h5,13-16,21-23H,6-11H2,1-4H3 1156.0;1056.0;1256.0;1168.0;1044.0;1268.0;1144.0;1156.0;1044.0;796.0;1256.0;348.0;448.0;696.0;696.0;908.0;1616.0;1492.0;796.0;896.0;708.0;808.0;348.0;1156.0;1144.0;348.0;448.0;1044.0;1056.0;1256.0;1244.0;796.0;1156.0;1244.0;1044.0;1604.0;1056.0;1392.0;1044.0;1392.0 2 55.054:[C]([C])([C])[C];57.0699:[C]([C])([C])[C];69.0699:[C]([C])[C]([C])[C];71.0846:[C]([C])[C]([C])[C];81.0696:[C][C][C][C]([C])[C];83.0486:[C]([C]=[C][C][O])[C];85.1001:[C][C][C][C]([C])[C];87.0439:[C]([C])([C]1[C]O1)[O];95.0189:C(=[C])([C])C(=O)O[C];97.0662:[C]([C][C][O])[C]([C])[C];101.06:[C][C]=[C]C(=O)O[C];111.044:[C][C]=C([C])C(=O)O[C];113.0591:[C][C]=C([C])C(=O)O[C];115.0392:C(=[C])([C][O])C(=O)O[C];121.1022:[C]1[C][C]C([C])([C])[C][C]1[C];127.0754:[C]([C]=[C][C][O])[C][C]1[C]O1;129.054:[C][C]=C([C][O])C(=O)O[C];131.0696:[C][C]=C([C][O])C(=O)O[C];139.0797:[C]1[C][C](C2([C]O2)[C][C]1[C])[O];169.0476:[C]([C]=C([C][O])C(=O)[O])[C][C]1[C]O1;172.0671:[C]([C]=C([C][O])C(=O)[O])[C][C]1[C]O1;179.1108:[C]([C])C1([C])[C]([C])C2([C]O2)[C]([C][C]1)[O];183.0634:[C]([C]=C([C][O])C(=O)O[C])[C][C]1[C]O1;195.0656:[C]([C]=C([C][O])[C]=O)[C]C1([C]O1)[C]([C])[O];195.0998:[C]([C][C][O])C1([C])[C]C2([C]O2)[C]([C][C]1)[O];197.0793:[C]([C]=[C]C(=O)O[C])[C]C1([C]O1)[C]([C])[O];201.1161:[C]([C]=C([C][O])C(=O)O[C])[C][C][C]([C])[O];211.1022:[C]([C]=C([C])C(=O)O[C])[C]C1([C]O1)[C]([C])[O];225.1107:[C]([C]=C([C][O])C(=O)O[C])[C]([C]([C])[C])[C]1[C]O1;237.1106:[C]([C]=[C]C(=O)O[C])[C]1[C]([C])[C][C][C](C21[C]O2)[O];241.1148:[C]([C]=C([C][O])C(=O)O[C])[C]C1([C]O1)[C]([C][C])[O];263.1699:[C]([C]=C([C])C(=O)O[C])[C]C1([C])[C][C][C](C([C])([C])[C]1)[O];323.226:[C]([C]=[C]C(=O)O[C])[C]1C2([C])[C][C][C](C([C])([C])[C]2[C][C]([C]1[C])[O])[O];324.23:[C]([C]=[C]C(=O)O[C])[C]1C2([C])[C][C][C](C([C])([C])[C]2[C][C]([C]1[C])[O])[O];337.165:[C]([C]=C([C][O])C(=O)O[C])[C]1C2([C])[C][C][C]([C][C]2[C][C](C31[C]O3)[O])[O];337.1982:[C]([C]=[C]C(=O)O[C])[C]1C2([C])[C][C][C](C([C])([C])[C]2[C][C](C31[C]O3)[O])[O];338.2003:[C]([C]=[C]C(=O)O[C])[C]1C2([C])[C][C][C](C([C])([C])[C]2[C][C](C31[C]O3)[O])[O];339.2038:[C]([C]=C([C][O])C(=O)O[C])[C]1C([C])([C][C])[C]([C][C](C21[C]O2)[O])[C]([C])[C];341.2362:[C]([C]=C([C][O])C(=O)O[C])[C]1C([C])([C])[C]([C][C]([C]1[C])[O])C([C])([C])[C][O];356.2104:[C]([C]=C([C][O])C(=O)O[C])[C]1C([C])([C])[C]([C][C](C21[C]O2)[O])C([C])([C])[C][O] 368.219888744 CNP0358412 C20H32O6 55.054:[C4H6]+H+;57.0699:[C4H6+2H]+H+;69.0699:[C5H9]+;71.0846:[C5H9+H]+H+;81.0696:[C6H10-H]+;83.0486:[C5H7O]+;85.1001:[C6H10+2H]+H+;87.0439:[C4H6O2]+H+;95.0189:[C5H5O2-2H]+;97.0662:[C6H10O-H]+;101.06:[C5H6O2+2H]+H+;111.044:[C6H7O2]+;113.0591:[C6H7O2+H]+H+;115.0392:[C5H7O3]+;121.1022:[C9H14-H]+;127.0754:[C7H9O2+H]+H+;129.054:[C6H9O3]+;131.0696:[C6H9O3+H]+H+;139.0797:[C8H11O2]+;169.0476:[C8H9O4]+;172.0671:[C8H9O4+2H]+H+;179.1108:[C11H17O2-2H]+;183.0634:[C9H12O4-H]+;195.0656:[C10H12O4-H]+;195.0998:[C11H17O3-2H]+;197.0793:[C10H13O4]+;201.1161:[C10H14O4+2H]+H+;211.1022:[C11H14O4]+H+;225.1107:[C12H17O4]+;237.1106:[C13H17O4]+;241.1148:[C12H17O5]+;263.1699:[C16H24O3-H]+;323.226:[C19H29O4+H]+H+;324.23:[C19H29O4+2H]+H+;337.165:[C18H26O6-H]+;337.1982:[C19H28O5]+H+;338.2003:[C19H28O5+H]+H+;339.2038:[C19H30O5]+H+;341.2362:[C19H30O5+2H]+H+;356.2104:[C19H30O6+H]+H+ UHFFFAOYSA XYHCJXYSOARMLR 424.1507778128812 55.054_48.2;57.0699_31.7;69.0699_55.1;71.0846_23.8;81.0696_41.3;83.0486_15.8;85.1001_41.3;87.0439_48.2;95.0189_65.5;97.0662_14.1;101.06_155.0;111.044_96.5;113.0591_16.2;115.0392_44.8;121.1022_19.3;127.0754_21.0;129.054_158.5;131.0696_16.5;139.0797_19.6;169.0476_15.5;172.0671_20.0;179.1108_16.5;183.0634_22.0;195.0656_15.8;195.0998_34.4;197.0793_124.0;201.1161_13.8;211.1022_14.5;225.1107_32.7;237.1106_18.3;241.1148_15.5;263.1699_14.5;323.226_230.8;324.23_68.9;337.165_14.1;337.1982_18.9;338.2003_51.7;339.2038_27.6;341.2362_792.3;356.2104_103.3 40 87 1644 1644_CNP0358412 0.8671510525296682 0.7247099702179199 InChI=1S/C21H28N4O2/c1-14(2)7-8-25-12-18-20(13-25)27-19-9-15(16-10-22-23(3)11-16)5-6-17(19)21(26)24(18)4/h5-6,9-11,14,18,20H,7-8,12-13H2,1-4H3 1224.0;753.0;348.0;305.0;2650.0;710.0;610.0;1025.0;710.0;610.0;2550.0;653.0;1889.0;1170.0;753.0;1121.0;970.0;753.0;1170.0;1013.0;1729.0;1013.0;2032.0;1324.0;1013.0;1056.0;1920.0;970.0;708.0;1213.0;1551.0;765.0;1449.0;1363.0;958.0;896.0 2 55.054:[C][C][C][C];57.0699:[C]([C])([C])[C];71.0846:[C][C][C]([C])[C];79.054:c([c])([c])-c([c])[c];86.0961:[C]([C][C]([C])[C])[N];91.0545:[c][c]c([c])-c([c])[c];95.0189:c([c])(c([c])[O])[C]=O;95.0492:[C]1([C][N][C][C]1)[N][C];97.0662:[C]1([C][N][C][C]1)[N][C];111.044:[C]1([C][N][C][C]1[O])[N][C];112.0756:[C]([C])N1[C][C][C]([C]1)[O];115.0392:[c][c]c([c])-c1[c]nn[c]1;127.0754:[C]1([C]N([C])[C][C]1[O])[N][C];129.054:[c]([c][c][c])-c1[c]nn([C])[c]1;131.0696:[c][c]c([c])-c1[c]nn([C])[c]1;133.0503:[c]1[c][c][c][c]c1C([N][C])=O;139.0797:[C]1([C]N([C])[C][C]1)N([C])[C]=O;147.0651:[c]([c][c]O[C])-c1[c]nn([C])[c]1;169.0476:[c]1[c]c([c][c]c1[C]=O)-c2[c]nn[c]2;172.0671:[c]1[c]c([c]c([c]1)[O])-c2[c]nn([C])[c]2;179.1108:[C]([C][C]([C])[C])N1[C][C]([C][C]1)[N][C]=O;179.1639:[C]([C][C]([C])[C])N1[C][C]([C][C]1)N([C])[C];183.0634:[c]1[c]c([c][c]c1[C]=O)-c2[c]nn([C])[c]2;197.0793:[c]1[c]c([c]c([c]1)O[C][C])-c2[c]nn([C])[c]2;225.1107:[c]1[c]c([c]c([c]1)O[C]([C])[C][C])-c2[c]nn([C])[c]2;241.1148:[c]1[c]c([c]c([c]1)O[C]2[C][N][C][C]2)-c3[c]nn([C])[c]3;247.1385:[c]1[c][c][c]c2c1C(N([C])[C]3[C]N([C][C])[C][C]3O2)=O;263.1699:[C]([C][C]([C])[C])N1[C][C]2[C]([C]1)Oc([c])c([c])C(N2[C])=O;337.165:[c]1[c]c([c]c2c1C([N][C]3[C]N([C][C][C]([C])[C])[C][C]3O2)=O)-c4[c]nn[c]4;337.1982:[c]1[c]c([c][c]c1C(N([C])[C]2[C]N([C][C][C]([C])[C])[C][C]2)=O)-c3[c]nn[c]3;338.2003:[c]1[c]c([c]c(c1[C]=O)O[C]2[C]N([C][C][C]([C])[C])[C][C]2)-c3[c]nn([C])[c]3;339.2038:[c]1[c]c([c]c(c1[C]=O)O[C]2[C]N([C][C][C]([C])[C])[C][C]2)-c3[c]nn([C])[c]3;341.2362:[c]1[c]c([c]c([c]1)O[C]2[C]N([C][C][C]([C])[C])[C][C]2[N][C])-c3[c]nn([C])[c]3;342.241:[c]1[c]c([c]c([c]1)O[C]2[C]N([C][C][C]([C])[C])[C][C]2[N][C])-c3[c]nn([C])[c]3;343.2377:[c]1[c]c([c]c2c1C(N([C])[C]3[C]N([C][C][C]([C])[C])[C][C]3O2)=O)-[c][c]n[C];356.2104:[c]1[c]c([c]c2c1C(N([C])[C][C]([C][N][C][C][C]([C])[C])O2)=O)-c3[c]nn([C])[c]3 368.221226136 CNP0048459 C21H28N4O2 55.054:[C4H8-H]+;57.0699:[C4H9]+;71.0846:[C5H11]+;79.054:[C6H4+2H]+H+;86.0961:[C5H11N]+H+;91.0545:[C7H5+H]+H+;95.0189:[C5H2O2]+H+;95.0492:[C5H9N2-2H]+;97.0662:[C5H9N2]+;111.044:[C5H9N2O-2H]+;112.0756:[C6H10NO]+;115.0392:[C7H5N2-2H]+;127.0754:[C6H11N2O]+;129.054:[C8H6N2-H]+;131.0696:[C8H8N2-H]+;133.0503:[C8H6NO]+H+;139.0797:[C7H11N2O]+;147.0651:[C8H7N2O]+;169.0476:[C10H5N2O]+;172.0671:[C10H8N2O]+;179.1108:[C10H17N2O-2H]+;179.1639:[C11H20N2-H]+;183.0634:[C11H8N2O-H]+;197.0793:[C12H10N2O-H]+;225.1107:[C14H14N2O-H]+;241.1148:[C14H14N3O]+H+;247.1385:[C14H16N2O2+2H]+H+;263.1699:[C15H22N2O2]+H+;337.165:[C19H22N4O2-H]+;337.1982:[C20H25N4O]+;338.2003:[C20H25N3O2-H]+;339.2038:[C20H25N3O2]+;341.2362:[C20H28N4O]+H+;342.241:[C20H28N4O+H]+H+;343.2377:[C20H27N3O2+H]+H+;356.2104:[C20H26N4O2+H]+H+ UHFFFAOYSA WNWBKBCFEHUMRI 423.9497496582589 55.054_48.2;57.0699_31.7;71.0846_23.8;79.054_18.6;86.0961_18.6;91.0545_19.3;95.0189_65.5;95.0492_16.2;97.0662_14.1;111.044_96.5;112.0756_15.2;115.0392_44.8;127.0754_21.0;129.054_158.5;131.0696_16.5;133.0503_25.5;139.0797_19.6;147.0651_117.1;169.0476_15.5;172.0671_20.0;179.1108_16.5;179.1639_19.3;183.0634_22.0;197.0793_124.0;225.1107_32.7;241.1148_15.5;247.1385_16.5;263.1699_14.5;337.165_14.1;337.1982_18.9;338.2003_51.7;339.2038_27.6;341.2362_792.3;342.241_130.9;343.2377_17.9;356.2104_103.3 36 87 1644 1644_CNP0048459 0.8374694200512006 0.7217455525134089 InChI=1S/C21H28N4O2/c1-15-3-5-17(6-4-15)19-13-22-21(23-19)20-14-27-12-11-25(20)18-7-9-24(10-8-18)16(2)26/h3-6,13,18,20H,7-12,14H2,1-2H3,(H,22,23) 958.0;1574.0;1058.0;1451.0;915.0;1551.0;1015.0;896.0;1324.0;1836.0;796.0;808.0;810.0;708.0;348.0;708.0;1573.0;2090.0;1113.0;2144.0;1325.0;915.0;753.0;1325.0;1113.0;653.0;1574.0;1226.0;1058.0;1326.0;1226.0;1989.0;710.0;1889.0;1989.0;1044.0;1213.0;1201.0;1170.0;1113.0;1731.0;405.0 2 55.054:[C][C][C][C];57.0699:[C][C][C][C];69.0699:[C][C][C][C][C];71.0846:[C][C][C][C][C];79.054:[c]1[c][c][c][c][c]1;81.0696:[c][c]c([C])[c][c];83.0486:[C]([C])O[C][C][c];86.0961:[C]1[C][C][C][C][N]1;91.0545:[c]1[c]c([C])[c][c][c]1;95.0189:[C]([C][O])c(n[c])[n];95.0492:[c]1[c]nc([C][C])n1;97.0662:[C]1[C][C]([C][C][N]1)[N];105.0698:[c]1[c]c([C])[c][c]c1-[c];111.044:[c]1[c]nc([C][C][O])n1;112.0756:[C]1[C][C][C][C]N1[C]=O;115.0392:[c]1[c][c][c][c]c1-[c][c][n];116.0698:[c]1[c]c([C])[c][c]c1-[c][c];127.0754:[C]1[C][C]([C][C]N1[C]=O)[N];129.054:[c]1[c]c([C])[c][c]c1-[c][c][n];131.0696:[c]1[c]c([C])[c][c]c1-c([c])[n];133.0503:[c]([c])-c1[c]nc([C][C][O])n1;139.0797:[C]1[C][C]([C][C]N1C([C])=O)[N];147.0651:c([c])([c])-c1[c]nc([C][C][O])n1;172.0671:[c]([c])c([c][c])-c1[c]nc([C][C][O])n1;179.1108:[C]1[C]N([C][C])[C]([C]O1)c2n[c][c]n2;183.0634:[c]1[c][c][c][c]c1-c2[c]nc([C][C][O])n2;197.0793:[c]1[c][c][c][c]c1-c2[c]nc([C][C]O[C])n2;201.1161:[c]1[c]c([C])[c][c]c1-c2[c]nc([C]([C])[N])n2;211.1022:[c]1[c]c([C])[c][c]c1-c2[c]nc([C]([C])[N][C])n2;225.1107:[c]1[c]c([C])[c][c]c1-[c][c]n[c][C]2[C]O[C][C][N]2;241.1148:[c]1[c]c([C])[c][c]c1-c2[c]nc([C]3[C]O[C][C][N]3)n2;263.1699:[C]1[C][C]([C][C]N1C([C])=O)N2[C][C]O[C][C]2[c]n[c][c];323.226:[c]1[c]c([C])[c][c]c1-c2[c]nc([C]([C])N([C])[C]3[C][C]N([C][C]3)[C][C])n2;324.23:[c]1[c]c([C])[c][c]c1-c2[c]nc([C]([C])N([C])[C]3[C][C]N([C][C]3)[C][C])n2;337.165:[c]1[c][c][c][c]c1-c2[c]nc([C]3[C]O[C][C]N3[C]4[C][C]N([C][C]4)[C]=O)n2;337.1982:[c]1[c]c([C])[c][c]c1-c2[c]nc([C]([C])N([C])[C]3[C][C]N([C][C]3)C([C])=O)n2;338.2003:[c]1[c]c([C])[c][c]c1-c2[c]nc([C]([C])N([C])[C]3[C][C]N([C][C]3)C([C])=O)n2;339.2038:[c]1[c]c([C])[c][c]c1-c2[c]nc([C]([C])N([C])[C]3[C][C]N([C][C]3)C([C])=O)n2;341.2362:[c]1[c]c([C])[c][c]c1-c2[c]nc([C]([C])N([C][C])[C]([C])[C][C][N]C([C])=O)n2;342.241:[c]([c][c][C])c([c])-c1[c]nc([C]([C])N([C][C])[C]2[C][C]N([C][C]2)C([C])=O)n1;343.2377:[c]1[c]c([C])[c][c]c1-[c]n[c][C]2[C]O[C][C]N2[C]3[C][C]N([C][C]3)C([C])=O;356.2104:[c]1[c]c([C])[c][c]c1-c2[c]nc([C]3[C]O[C][C]N3[C]([C])[C][C][N]C([C])=O)n2 368.221226136 CNP0003874 C21H28N4O2 55.054:[C4H7]+;57.0699:[C4H7+H]+H+;69.0699:[C5H9]+;71.0846:[C5H9+H]+H+;79.054:[C6H4+2H]+H+;81.0696:[C6H7+H]+H+;83.0486:[C5H7O]+;86.0961:[C5H9N+2H]+H+;91.0545:[C7H7]+;95.0189:[C4H5N2O-2H]+;95.0492:[C5H5N2+H]+H+;97.0662:[C5H9N2]+;105.0698:[C8H7+H]+H+;111.044:[C5H5N2O+H]+H+;112.0756:[C6H9NO]+H+;115.0392:[C8H5N]+;116.0698:[C9H8]+;127.0754:[C6H9N2O+H]+H+;129.054:[C9H8N-H]+;131.0696:[C9H9N]+;133.0503:[C7H6N2O-H]+;139.0797:[C7H12N2O-H]+;147.0651:[C8H7N2O]+;172.0671:[C10H9N2O-H]+;179.1108:[C9H12N3O]+H+;183.0634:[C11H9N2O-2H]+;197.0793:[C12H11N2O-2H]+;201.1161:[C12H12N3+2H]+H+;211.1022:[C13H14N3-H]+;225.1107:[C14H15N2O-2H]+;241.1148:[C14H16N3O-H]+;263.1699:[C14H21N3O2]+;323.226:[C20H26N4]+H+;324.23:[C20H26N4+H]+H+;337.165:[C19H22N4O2-H]+;337.1982:[C20H26N4O-H]+;338.2003:[C20H26N4O]+;339.2038:[C20H26N4O]+H+;341.2362:[C20H26N4O+2H]+H+;342.241:[C20H27N4O+2H]+H+;343.2377:[C20H27N3O2+H]+H+;356.2104:[C20H26N4O2+H]+H+ UHFFFAOYSA MYAWKVVVGSZOCQ 422.21558813798606 55.054_48.2;57.0699_31.7;69.0699_55.1;71.0846_23.8;79.054_18.6;81.0696_41.3;83.0486_15.8;86.0961_18.6;91.0545_19.3;95.0189_65.5;95.0492_16.2;97.0662_14.1;105.0698_13.8;111.044_96.5;112.0756_15.2;115.0392_44.8;116.0698_19.3;127.0754_21.0;129.054_158.5;131.0696_16.5;133.0503_25.5;139.0797_19.6;147.0651_117.1;172.0671_20.0;179.1108_16.5;183.0634_22.0;197.0793_124.0;201.1161_13.8;211.1022_14.5;225.1107_32.7;241.1148_15.5;263.1699_14.5;323.226_230.8;324.23_68.9;337.165_14.1;337.1982_18.9;338.2003_51.7;339.2038_27.6;341.2362_792.3;342.241_130.9;343.2377_17.9;356.2104_103.3 42 87 1644 1644_CNP0003874 0.8256056414848375 0.7153311816473997 InChI=1S/C21H28N4O2/c1-27-17-8-4-6-15(12-17)18-13-19(24-23-18)21(26)22-14-16-7-5-11-25-10-3-2-9-20(16)25/h4,6,8,12-13,16,20H,2-3,5,7,9-11,14H2,1H3,(H,22,26)(H,23,24) 753.0;653.0;1303.0;958.0;1058.0;1969.0;2649.0;1224.0;1213.0;360.0;1058.0;460.0;1730.0;1203.0;2549.0;1326.0;653.0;908.0;2167.0;1918.0;1324.0;753.0;1773.0;753.0;1001.0;1673.0;1381.0;1585.0;1572.0;1121.0;1001.0;1021.0;665.0;448.0;1001.0;1091.0;1248.0;2168.0;1156.0;1877.0 2 55.054:[C]([C][C])[C];57.0699:[C]([C][C])[C];69.0699:[C]([C][C])[C][C];71.0846:[C]([C][C])[C][C];79.054:[c]([c])c([c])-[c][c];83.0486:[c]([c])c([c])O[C];86.0961:[C]([C][C])[C][C][N];87.0439:C([c]n[n])([N])=O;91.0545:[c]([c][c])c([c])-[c][c];95.0189:[c]1[c]c([C]=O)nn1;95.0492:[c]1[c][c]c([c][c]1)[O];97.0662:[c][c][c]c([c])O[C];101.06:C([c]n[n])([N][C])=O;111.044:[c]1[c]c(C([N])=O)nn1;112.0756:[C]([C][C])[C][C][N][C]=O;113.0591:c([c])(C([N][C])=O)n[n];115.0392:[c]1[c][c][c][c]c1-c([c])[n];129.054:[c]1[c][c][c][c]c1-c([c])n[n];131.0696:[c]([c][c])c([c])-c1[c][c]nn1;133.0503:[c]1[c][c]c([c]c1-[c][n])O[C];139.0797:[C]1[C][C][N][C][C]1[C][N][C]=O;147.0651:[c]1[c][c]c([c]c1-c([c])[n])O[C];169.0476:[c]1[c][c][c][c]c1-c2[c]c([C]=O)nn2;172.0671:[c]1[c][c]c([c]c1-c2[c][c]nn2)O[C];179.1108:[C]([C][C])[C][C][N]C(c1[c][c]nn1)=O;179.1639:[C]1[C][C][C]2[C]([C][C][C]N2[C]1)[C][N][C];183.0634:[c]1[c][c]c([c]c1-c2[c]c([C])nn2)O[C];207.1956:[C]1[C][C][C]2[C]([C][C][C]N2[C]1)[C][N][C][c][c];241.1148:[c]1[c][c][c][c]c1-c2[c]c(C([N][C][C][C][C])=O)nn2;247.1385:[C]([C][C])[C][C][N]C(c1[c]c(-[c][c][c]O[C])nn1)=O;323.226:[C]1[C][C][C]2[C]([C][C][C]N2[C]1)[C][N][C]c3[c]c(-c4[c][c][c][c][c]4)nn3;324.23:[C]1[C][C][C]2[C]([C][C][C]N2[C]1)[C][N][C][c][c][c]-c3[c][c][c]c([c]3)O[C];337.165:[C][C][C][C]1[C]([C][C][C][N]1)[C][N]C(c2[c]c(-c3[c][c][c]c([c]3)[O])nn2)=O;337.1982:[C]1[C][C][C]2[C]([C][C][C]N2[C]1)[C][N]C(c3[c]c(-c4[c][c][c][c][c]4)nn3)=O;338.2003:[C]1[C][C][C]2[C]([C][C][C]N2[C]1)[C][N]C(c3[c]c(-c4[c][c][c][c][c]4)nn3)=O;339.2038:[C]1[C][C][C]2[C]([C][C][C]N2[C]1)[C][N][C]c3[c]c(-c4[c][c][c]c([c]4)[O])nn3;341.2362:[C]1[C][C][C]2[C]([C][C][C]N2[C]1)[C][N]C([c][c][c]-c3[c][c][c]c([c]3)O[C])=O;342.241:[C]1[C][C][C]2[C]([C][C][C]N2[C]1)[C][N][C]c3[c]c(-c([c])[c]c([c])O[C])nn3;343.2377:[c]1[c][c]c([c]c1-c([c][c]C([N][C][C]2[C][C][C]N([C][C])[C]2[C])=O)[n])O[C];356.2104:[C][C][C][C]1[C]([C][C][C][N]1)[C][N]C(c2[c]c(-c3[c][c][c]c([c]3)O[C])nn2)=O 368.221226136 CNP0401136 C21H28N4O2 55.054:[C4H8-H]+;57.0699:[C4H8]+H+;69.0699:[C5H9]+;71.0846:[C5H9+H]+H+;79.054:[C6H4+2H]+H+;83.0486:[C5H6O]+H+;86.0961:[C5H10N+H]+H+;87.0439:[C2H2N3O+2H]+H+;91.0545:[C7H5+H]+H+;95.0189:[C4H2N2O]+H+;95.0492:[C6H4O+2H]+H+;97.0662:[C6H7O+H]+H+;101.06:[C3H4N3O+2H]+H+;111.044:[C4H3N3O+H]+H+;112.0756:[C6H10NO]+;113.0591:[C4H5N3O+H]+H+;115.0392:[C8H5N]+;129.054:[C8H5N2]+;131.0696:[C8H6N2]+H+;133.0503:[C8H8NO-H]+;139.0797:[C7H11N2O]+;147.0651:[C9H9NO]+;169.0476:[C10H4N2O]+H+;172.0671:[C10H9N2O-H]+;179.1108:[C9H12N3O]+H+;179.1639:[C11H19N2]+;183.0634:[C11H9N2O-2H]+;207.1956:[C13H20N2+2H]+H+;241.1148:[C14H13N3O+H]+H+;247.1385:[C13H16N3O2]+H+;323.226:[C20H24N4+2H]+H+;324.23:[C21H27N2O]+H+;337.165:[C19H23N4O2-2H]+;337.1982:[C20H24N4O]+H+;338.2003:[C20H24N4O+H]+H+;339.2038:[C20H25N4O+H]+H+;341.2362:[C21H27N2O2+H]+H+;342.241:[C20H27N4O+2H]+H+;343.2377:[C20H26N3O2+2H]+H+;356.2104:[C20H26N4O2+H]+H+ UHFFFAOYSA ZZFSKJIAKIBPSR 418.4632305955031 55.054_48.2;57.0699_31.7;69.0699_55.1;71.0846_23.8;79.054_18.6;83.0486_15.8;86.0961_18.6;87.0439_48.2;91.0545_19.3;95.0189_65.5;95.0492_16.2;97.0662_14.1;101.06_155.0;111.044_96.5;112.0756_15.2;113.0591_16.2;115.0392_44.8;129.054_158.5;131.0696_16.5;133.0503_25.5;139.0797_19.6;147.0651_117.1;169.0476_15.5;172.0671_20.0;179.1108_16.5;179.1639_19.3;183.0634_22.0;207.1956_16.5;241.1148_15.5;247.1385_16.5;323.226_230.8;324.23_68.9;337.165_14.1;337.1982_18.9;338.2003_51.7;339.2038_27.6;341.2362_792.3;342.241_130.9;343.2377_17.9;356.2104_103.3 40 87 1644 1644_CNP0401136 0.8221706884573513 0.7130687758436473 InChI=1S/C21H28N4O2/c1-27-20-10-3-2-8-16(20)17-13-18(24-23-17)21(26)22-14-15-7-6-12-25-11-5-4-9-19(15)25/h2-3,8,10,13,15,19H,4-7,9,11-12,14H2,1H3,(H,22,26)(H,23,24) 753.0;653.0;1303.0;958.0;1058.0;1969.0;1224.0;1213.0;360.0;1058.0;460.0;1730.0;1203.0;1326.0;653.0;908.0;2167.0;1918.0;1324.0;753.0;1773.0;753.0;1001.0;1673.0;1381.0;1585.0;1572.0;1121.0;1001.0;1021.0;665.0;448.0;1001.0;1091.0;1248.0;2168.0;1156.0;1877.0 2 55.054:[C]([C][C])[C];57.0699:[C]([C][C])[C];69.0699:[C]([C][C])[C][C];71.0846:[C]([C][C])[C][C];83.0486:[c]([c])[c][c]O[C];86.0961:[C]([C][C])[C][C][N];87.0439:C([c]n[n])([N])=O;95.0189:[c]1[c]c([C]=O)nn1;95.0492:[c]1[c][c][c]c([c]1)[O];97.0662:[c]([c][c])[c][c]O[C];101.06:C([c]n[n])([N][C])=O;111.044:[c]1[c]c(C([N])=O)nn1;112.0756:[C]([C][C])[C][C][N][C]=O;113.0591:c([c])(C([N][C])=O)n[n];115.0392:[c]1[c][c]c(-c([c])[n])[c][c]1;129.054:[c]1[c][c]c(-c([c])n[n])[c][c]1;131.0696:[c]([c][c][c]-c1[c][c]nn1)[c];133.0503:[c]1[c][c]c(-[c][n])c([c]1)O[C];139.0797:[C]1[C][C][N][C][C]1[C][N][C]=O;147.0651:[c]1[c][c]c(-c([c])[n])c([c]1)O[C];169.0476:[c]1[c][c]c(-c2[c]c([C]=O)nn2)[c][c]1;172.0671:[c]1[c][c]c(-c2[c][c]nn2)c([c]1)O[C];179.1108:[C]([C][C])[C][C][N]C(c1[c][c]nn1)=O;179.1639:[C]1[C][C][C]2[C]([C][C][C]N2[C]1)[C][N][C];183.0634:[c]1[c][c]c(-c2[c]c([C])nn2)c([c]1)O[C];207.1956:[C]1[C][C][C]2[C]([C][C][C]N2[C]1)[C][N][C][c][c];241.1148:[c]1[c][c]c(-c2[c]c(C([N][C][C][C][C])=O)nn2)[c][c]1;247.1385:[C]([C][C])[C][C][N]C(c1[c]c(-[c]c([c])O[C])nn1)=O;323.226:[c]1[c][c]c(-c2[c]c([C][N][C][C]3[C][C][C]N4[C][C][C][C][C]34)nn2)[c][c]1;324.23:[c]1[c][c]c(-[c][c][c][C][N][C][C]2[C][C][C]N3[C][C][C][C][C]23)c([c]1)O[C];337.165:[c]1[c][c]c(-c2[c]c(C([N][C][C]3[C][C][C][N][C]3[C][C][C])=O)nn2)c([c]1)[O];337.1982:[c]1[c][c]c(-c2[c]c(C([N][C][C]3[C][C][C]N4[C][C][C][C][C]34)=O)nn2)[c][c]1;338.2003:[c]1[c][c]c(-c2[c]c(C([N][C][C]3[C][C][C]N4[C][C][C][C][C]34)=O)nn2)[c][c]1;339.2038:[c]1[c][c]c(-c2[c]c([C][N][C][C]3[C][C][C]N4[C][C][C][C][C]34)nn2)c([c]1)[O];341.2362:[c]1[c][c]c(-[c][c][c]C([N][C][C]2[C][C][C]N3[C][C][C][C][C]23)=O)c([c]1)O[C];342.241:[C]1[C][C][C]2[C]([C][C][C]N2[C]1)[C][N][C]c3[c]c(-c([c])c([c][c])O[C])nn3;343.2377:[c]1[c][c]c(-c([c][c]C([N][C][C]2[C][C][C]N([C][C])[C]2[C])=O)[n])c([c]1)O[C];356.2104:[c]1[c][c]c(-c2[c]c(C([N][C][C]3[C][C][C][N][C]3[C][C][C])=O)nn2)c([c]1)O[C] 368.221226136 CNP0402147 C21H28N4O2 55.054:[C4H8-H]+;57.0699:[C4H8]+H+;69.0699:[C5H9]+;71.0846:[C5H9+H]+H+;83.0486:[C5H6O]+H+;86.0961:[C5H10N+H]+H+;87.0439:[C2H2N3O+2H]+H+;95.0189:[C4H2N2O]+H+;95.0492:[C6H4O+2H]+H+;97.0662:[C6H7O+H]+H+;101.06:[C3H4N3O+2H]+H+;111.044:[C4H3N3O+H]+H+;112.0756:[C6H10NO]+;113.0591:[C4H5N3O+H]+H+;115.0392:[C8H5N]+;129.054:[C8H5N2]+;131.0696:[C8H6N2]+H+;133.0503:[C8H8NO-H]+;139.0797:[C7H11N2O]+;147.0651:[C9H9NO]+;169.0476:[C10H4N2O]+H+;172.0671:[C10H9N2O-H]+;179.1108:[C9H12N3O]+H+;179.1639:[C11H19N2]+;183.0634:[C11H9N2O-2H]+;207.1956:[C13H20N2+2H]+H+;241.1148:[C14H13N3O+H]+H+;247.1385:[C13H16N3O2]+H+;323.226:[C20H24N4+2H]+H+;324.23:[C21H27N2O]+H+;337.165:[C19H23N4O2-2H]+;337.1982:[C20H24N4O]+H+;338.2003:[C20H24N4O+H]+H+;339.2038:[C20H25N4O+H]+H+;341.2362:[C21H27N2O2+H]+H+;342.241:[C20H27N4O+2H]+H+;343.2377:[C20H26N3O2+2H]+H+;356.2104:[C20H26N4O2+H]+H+ UHFFFAOYSA JTRMUYIHCNZMGK 417.1397406291131 55.054_48.2;57.0699_31.7;69.0699_55.1;71.0846_23.8;83.0486_15.8;86.0961_18.6;87.0439_48.2;95.0189_65.5;95.0492_16.2;97.0662_14.1;101.06_155.0;111.044_96.5;112.0756_15.2;113.0591_16.2;115.0392_44.8;129.054_158.5;131.0696_16.5;133.0503_25.5;139.0797_19.6;147.0651_117.1;169.0476_15.5;172.0671_20.0;179.1108_16.5;179.1639_19.3;183.0634_22.0;207.1956_16.5;241.1148_15.5;247.1385_16.5;323.226_230.8;324.23_68.9;337.165_14.1;337.1982_18.9;338.2003_51.7;339.2038_27.6;341.2362_792.3;342.241_130.9;343.2377_17.9;356.2104_103.3 38 87 1644 1644_CNP0402147 0.8218243381704751 0.7067410223113605 InChI=1S/C21H28N4O2/c1-27-17-9-7-15(8-10-17)18-13-19(24-23-18)21(26)22-14-16-5-4-12-25-11-3-2-6-20(16)25/h7-10,13,16,20H,2-6,11-12,14H2,1H3,(H,22,26)(H,23,24) 753.0;653.0;1303.0;958.0;1058.0;1969.0;2649.0;1224.0;1213.0;360.0;1058.0;460.0;1730.0;1203.0;2549.0;1326.0;653.0;908.0;2167.0;1918.0;1324.0;753.0;1773.0;753.0;1001.0;1673.0;1381.0;1585.0;1572.0;1121.0;1001.0;1021.0;665.0;448.0;1001.0;1091.0;1248.0;2168.0;1156.0 2 55.054:[C]([C][C])[C];57.0699:[C]([C][C])[C];69.0699:[C]([C][C])[C][C];71.0846:[C]([C][C])[C][C];79.054:[c][c]c([c])-[c][c];83.0486:[c]([c])c([c])O[C];86.0961:[C]([C][C])[C][C][N];87.0439:C([c]n[n])([N])=O;91.0545:[c][c]c([c][c])-[c][c];95.0189:[c]1[c]c([C]=O)nn1;95.0492:[c]1[c][c][c][c]c1[O];97.0662:[c]([c])c([c][c])O[C];101.06:C([c]n[n])([N][C])=O;111.044:[c]1[c]c(C([N])=O)nn1;112.0756:[C]([C][C])[C][C][N][C]=O;113.0591:c([c])(C([N][C])=O)n[n];115.0392:[c]1[c]c([c][c][c]1)-c([c])[n];129.054:[c]1[c]c([c][c][c]1)-c([c])n[n];131.0696:[c][c]c([c][c])-c1[c][c]nn1;133.0503:[c]1[c]c([c][c]c1O[C])-[c][n];139.0797:[C]1[C][C][N][C][C]1[C][N][C]=O;147.0651:[c]1[c]c([c][c]c1O[C])-c([c])[n];169.0476:[c]1[c]c([c][c][c]1)-c2[c]c([C]=O)nn2;172.0671:[c]1[c]c([c][c]c1O[C])-c2[c][c]nn2;179.1108:[C]([C][C])[C][C][N]C(c1[c][c]nn1)=O;179.1639:[C]1[C][C][C]2[C]([C][C][C]N2[C]1)[C][N][C];183.0634:[c]1[c]c([c][c]c1O[C])-c2[c]c([C])nn2;207.1956:[C]1[C][C][C]2[C]([C][C][C]N2[C]1)[C][N][C][c][c];241.1148:[C]([C])[C][C][N]C(c1[c]c(-c2[c][c][c][c][c]2)nn1)=O;323.226:[C]1[C][C][C]2[C]([C][C][C]N2[C]1)[C][N][C]c3[c]c(-c4[c][c][c][c][c]4)nn3;324.23:[C]1[C][C][C]2[C]([C][C][C]N2[C]1)[C][N][C][c][c][c]-c3[c][c]c([c][c]3)O[C];337.165:[C][C][C][C]1[C]([C][C][C][N]1)[C][N]C(c2[c]c(-c3[c][c]c([c][c]3)[O])nn2)=O;337.1982:[C]1[C][C][C]2[C]([C][C][C]N2[C]1)[C][N]C(c3[c]c(-c4[c][c][c][c][c]4)nn3)=O;338.2003:[C]1[C][C][C]2[C]([C][C][C]N2[C]1)[C][N]C(c3[c]c(-c4[c][c][c][c][c]4)nn3)=O;339.2038:[C]1[C][C][C]2[C]([C][C][C]N2[C]1)[C][N][C]c3[c]c(-c4[c][c]c([c][c]4)[O])nn3;341.2362:[C]1[C][C][C]2[C]([C][C][C]N2[C]1)[C][N]C([c][c][c]-c3[c][c]c([c][c]3)O[C])=O;342.241:[C]1[C][C][C]2[C]([C][C][C]N2[C]1)[C][N][C]c3[c]c(-[c][c][c]c([c])O[C])nn3;343.2377:[C]1[C][C]N([C][C])[C]([C])[C]1[C][N]C([c][c]c(-c2[c][c]c([c][c]2)O[C])[n])=O;356.2104:[C][C][C][C]1[C]([C][C][C][N]1)[C][N]C(c2[c]c(-c3[c][c]c([c][c]3)O[C])nn2)=O 368.221226136 CNP0123495 C21H28N4O2 55.054:[C4H8-H]+;57.0699:[C4H8]+H+;69.0699:[C5H9]+;71.0846:[C5H9+H]+H+;79.054:[C6H4+2H]+H+;83.0486:[C5H6O]+H+;86.0961:[C5H10N+H]+H+;87.0439:[C2H2N3O+2H]+H+;91.0545:[C7H5+H]+H+;95.0189:[C4H2N2O]+H+;95.0492:[C6H4O+2H]+H+;97.0662:[C6H7O+H]+H+;101.06:[C3H4N3O+2H]+H+;111.044:[C4H3N3O+H]+H+;112.0756:[C6H10NO]+;113.0591:[C4H5N3O+H]+H+;115.0392:[C8H5N]+;129.054:[C8H5N2]+;131.0696:[C8H6N2]+H+;133.0503:[C8H8NO-H]+;139.0797:[C7H11N2O]+;147.0651:[C9H9NO]+;169.0476:[C10H4N2O]+H+;172.0671:[C10H9N2O-H]+;179.1108:[C9H12N3O]+H+;179.1639:[C11H19N2]+;183.0634:[C11H9N2O-2H]+;207.1956:[C13H20N2+2H]+H+;241.1148:[C14H13N3O+H]+H+;323.226:[C20H24N4+2H]+H+;324.23:[C21H27N2O]+H+;337.165:[C19H23N4O2-2H]+;337.1982:[C20H24N4O]+H+;338.2003:[C20H24N4O+H]+H+;339.2038:[C20H25N4O+H]+H+;341.2362:[C21H27N2O2+H]+H+;342.241:[C20H27N4O+2H]+H+;343.2377:[C20H26N3O2+2H]+H+;356.2104:[C20H26N4O2+H]+H+ UHFFFAOYSA MXASQKXJRPXUBH 413.4380535595872 55.054_48.2;57.0699_31.7;69.0699_55.1;71.0846_23.8;79.054_18.6;83.0486_15.8;86.0961_18.6;87.0439_48.2;91.0545_19.3;95.0189_65.5;95.0492_16.2;97.0662_14.1;101.06_155.0;111.044_96.5;112.0756_15.2;113.0591_16.2;115.0392_44.8;129.054_158.5;131.0696_16.5;133.0503_25.5;139.0797_19.6;147.0651_117.1;169.0476_15.5;172.0671_20.0;179.1108_16.5;179.1639_19.3;183.0634_22.0;207.1956_16.5;241.1148_15.5;323.226_230.8;324.23_68.9;337.165_14.1;337.1982_18.9;338.2003_51.7;339.2038_27.6;341.2362_792.3;342.241_130.9;343.2377_17.9;356.2104_103.3 39 87 1644 1644_CNP0123495 0.8178891387197488 0.6978359229887426 InChI=1S/C21H28N4O2/c26-19(22-15-17-9-6-14-25-13-5-4-10-18(17)25)11-12-20-23-24-21(27-20)16-7-2-1-3-8-16/h1-3,7-8,17-18H,4-6,9-15H2,(H,22,26) 753.0;1574.0;653.0;958.0;1586.0;1058.0;1686.0;448.0;1013.0;1466.0;2069.0;1113.0;1213.0;1456.0;1226.0;796.0;1326.0;2780.0;1918.0;753.0;1500.0;1001.0;1761.0;1557.0;1904.0;1804.0;1600.0;1934.0;1356.0;1001.0;448.0;448.0;1201.0;808.0;973.0;1044.0;808.0;1156.0;1877.0 2 55.054:[C]([C][C])[C];57.0699:[C]([C][C])[C];69.0699:[C]([C][C])[C][C];71.0846:[C]([C][C])[C][C];79.054:[c]1[c][c][c][c][c]1;86.0961:[C]([C][C])[C][C][N];87.0439:[C]([C][C][O])[c]o;91.0545:[c]1[c][c][c]c([c]1)-[c];95.0189:[C]([C])c1nn[c]o1;95.0492:[c]([c])c([c][c])-[c]o;111.044:[C]([C]C(=N[C])[O])[c][n];112.0756:[C]([C][C])[C][C]N=[C][O];113.0591:[C]([C]C(=[N])[O])[c]n[n];115.0392:[C]([C]C(=[N])[O])c([n])o;116.0698:[C]([C]C(=N[C])[O])[c]o;127.0754:[C]([C]C(=N[C])[O])[c]n[n];129.054:[C]([C]C(=N[C])[O])c([n])o;131.0696:[c]1[c][c][c]c([c]1)-[c]nn[c];133.0503:[c]1[c][c][c]c([c]1)-c(n[n])o;139.0797:[C]1[C][C][N][C][C]1[C]N=[C][O];147.0651:[c]1[c][c][c]c([c]1)-c2nn[c]o2;172.0671:[c]1[c][c][c]c([c]1)-c2nnc([C][C])o2;179.1108:[C]1[C][C][N][C]([C][C])[C]1[C]N=C([C])[O];179.1639:[C]1[C][C][C]2[C]([C][C][C]N2[C]1)[C]N=[C];183.0634:[c]1[c][c][c]c([c]1)-c2nnc([C][C][C])o2;195.0998:[C]([C])[C][C]N=C([C][C]c1nn[c]o1)[O];207.1956:[C]1[C][C][C]2[C]([C][C][C]N2[C]1)[C]N=[C][C][C];241.1148:[c]1[c][c][c]c([c]1)-c2nnc([C][C][C]=N[C][C][C])o2;247.1385:[c]([c])[c]-c1nnc([C][C]C(=N[C][C][C][C][C])[O])o1;263.1699:[C]1[C][C][C]2[C]([C][C][C]N2[C]1)[C]N=C([C][C][c]o[c])[O];323.226:[c]1[c][c][c]c([c]1)-[c]o[c][C][C][C]=N[C][C]2[C][C][C]N3[C][C][C][C][C]23;324.23:[c]1[c][c][c]c([c]1)-[c]o[c][C][C][C]=N[C][C]2[C][C][C]N3[C][C][C][C][C]23;337.1982:[c]1[c][c][c]c([c]1)-c2nnc([C][C][C]=N[C][C]3[C][C][C][N][C]3[C][C][C])o2;338.2003:[c]1[c][c][c]c([c]1)-c2nnc([C][C][C]=N[C][C]3[C][C][C][N][C]3[C][C][C])o2;339.2038:[c]1[c][c][c]c([c]1)-c2nnc([C][C][C]=N[C][C]3[C][C][C][N][C]3[C][C][C])o2;341.2362:[c]1[c][c][c]c([c]1)-[c]o[c][C][C]C(=N[C][C]2[C][C][C]N3[C][C][C][C][C]23)[O];342.241:[c]1[c][c][c]c([c]1)-[c]o[c][C][C]C(=N[C][C]2[C][C][C]N3[C][C][C][C][C]23)[O];343.2377:[c]1[c][c][c]c([c]1)-c([n])o[c][C][C]C(=N[C][C]2[C][C][C]N([C][C])[C]2[C])[O];356.2104:[c]1[c][c][c]c([c]1)-c2nnc([C][C]C(=N[C][C]3[C][C][C][N][C]3[C][C][C])[O])o2 368.221226136 CNP0312890 C21H28N4O2 55.054:[C4H8-H]+;57.0699:[C4H8]+H+;69.0699:[C5H9]+;71.0846:[C5H9+H]+H+;79.054:[C6H5+H]+H+;86.0961:[C5H9N+2H]+H+;87.0439:[C4H5O2+H]+H+;91.0545:[C7H5+H]+H+;95.0189:[C4H4N2O-H]+;95.0492:[C6H4O+2H]+H+;111.044:[C5H7N2O]+;112.0756:[C6H10NO]+;113.0591:[C4H5N3O+H]+H+;115.0392:[C4H5N2O2+H]+H+;116.0698:[C5H7NO2+2H]+H+;127.0754:[C5H7N3O+H]+H+;129.054:[C5H7N2O2+H]+H+;131.0696:[C8H5N2+H]+H+;133.0503:[C7H5N2O]+;139.0797:[C7H11N2O]+;147.0651:[C8H5N2O+H]+H+;172.0671:[C10H9N2O-H]+;179.1108:[C10H17N2O-2H]+;179.1639:[C11H17N2+H]+H+;183.0634:[C11H7N2O]+;195.0998:[C9H12N3O2]+H+;207.1956:[C13H21N2+H]+H+;241.1148:[C14H13N3O+H]+H+;247.1385:[C13H16N3O2]+H+;263.1699:[C15H23N2O2]+;323.226:[C21H26N2O]+H+;324.23:[C21H26N2O+H]+H+;337.1982:[C20H24N4O]+H+;338.2003:[C20H24N4O+H]+H+;339.2038:[C20H24N4O+2H]+H+;341.2362:[C21H28N2O2]+H+;342.241:[C21H28N2O2+H]+H+;343.2377:[C20H26N3O2+2H]+H+;356.2104:[C20H26N4O2+H]+H+ UHFFFAOYSA QCNWLEDEBRCJFO 408.2286390577134 55.054_48.2;57.0699_31.7;69.0699_55.1;71.0846_23.8;79.054_18.6;86.0961_18.6;87.0439_48.2;91.0545_19.3;95.0189_65.5;95.0492_16.2;111.044_96.5;112.0756_15.2;113.0591_16.2;115.0392_44.8;116.0698_19.3;127.0754_21.0;129.054_158.5;131.0696_16.5;133.0503_25.5;139.0797_19.6;147.0651_117.1;172.0671_20.0;179.1108_16.5;179.1639_19.3;183.0634_22.0;195.0998_34.4;207.1956_16.5;241.1148_15.5;247.1385_16.5;263.1699_14.5;323.226_230.8;324.23_68.9;337.1982_18.9;338.2003_51.7;339.2038_27.6;341.2362_792.3;342.241_130.9;343.2377_17.9;356.2104_103.3 39 87 1644 1644_CNP0312890 0.8086630277272192 0.6914913646292064 InChI=1S/C21H28N4O2/c1-24(14-15-7-6-12-25-11-5-4-10-19(15)25)20(26)13-18-16-8-2-3-9-17(16)21(27)23-22-18/h2-3,8-9,15,19H,4-7,10-14H2,1H3,(H,23,27) 753.0;653.0;958.0;1586.0;1058.0;1686.0;1158.0;765.0;1101.0;865.0;1148.0;1773.0;1226.0;1526.0;1326.0;2285.0;1918.0;753.0;1773.0;1369.0;1044.0;1630.0;1469.0;1673.0;808.0;1573.0;1729.0;1225.0;448.0;665.0;1048.0;1201.0;1921.0;1091.0;1156.0;1877.0 2 55.054:[C]([C][C])[C];57.0699:[C]([C][C])[C];69.0699:[C]([C][C])[C][C];71.0846:[C]([C][C])[C][C];86.0961:[C]([C])[C][C][N][C];91.0545:[c]1[c][c]c([c][c]1)[c];95.0189:[c]([C]C([N][C])=O)[n];95.0492:[c]([c][c])[c][c][c][O];105.0698:[c]1[c][c]c([c][c]1)[c][C];111.044:[c]([C]C(N([C])[C])=O)[n];112.0756:[C]([C])[C]N([C])C([C])=O;113.0591:[c]([C]C([N][C])=O)n[n];115.0392:[c]1[c][c]c([c][c]1)c([C])[n];127.0754:[c]([C]C(N([C])[C])=O)n[n];129.054:[c]1[c][c]c2c([c]1)[c]nn[c]2;131.0696:[c]1[c][c]c([c][c]1)c([C])n[n];132.9965:[c]1[c]c([C][C]=O)nnc1[O];133.0503:[c]1[c][c][c]c([c]1)c(n[n])[O];147.0651:[c]1[c][c]c2c([c]1)c(nn[c]2)[O];169.0476:[c]1[c][c]c2c([c]1)[c]nnc2[C][C]=O;172.0671:[c]1[c][c]c2c([c]1)c(nnc2[C][C])[O];179.1108:[C]1[C][C][N][C]([C][C])[C]1[C]N([C])[C]=O;201.1161:[c]1[c][c]c([c][c]1)[c][C]C(N([C])[C][C][C])=O;207.1956:[C]1[C][C][C]2[C]([C][C][C]N2[C]1)[C]N([C])[C][C];241.1148:[c]1[c][c]c2c([c]1)[c]nnc2[C]C(N([C])[C][C][C])=O;247.1385:[C]([C][C])[C][C]N([C])C([C]c1c([c])[c]c(nn1)[O])=O;323.226:[c]1[c][c]c(c([c]1)[c])[c][C]C(N([C])[C][C]2[C][C][C]N3[C][C][C][C][C]23)=O;324.23:[c]1[c][c]c(c([c]1)[c])[c][C]C(N([C])[C][C]2[C][C][C]N3[C][C][C][C][C]23)=O;337.165:[c]1[c][c]c2c([c]1)c(nnc2[C]C([N][C][C]3[C][C][C][N][C]3[C][C][C])=O)[O];337.1982:[c]1[c][c]c2c([c]1)[c]nnc2[C]C([N][C][C]3[C][C][C]N4[C][C][C][C][C]34)=O;338.2003:[c]1[c][c]c2c([c]1)[c]nnc2[C]C([N][C][C]3[C][C][C]N4[C][C][C][C][C]34)=O;339.2038:[c]1[c][c]c2c([c]1)c(nnc2[C][C][N][C][C]3[C][C][C]N4[C][C][C][C][C]34)[O];341.2362:[c]1[c][c]c(c([c]1)[c][O])[c][C]C(N([C])[C][C]2[C][C][C]N3[C][C][C][C][C]23)=O;342.241:[c]1[c][c]c(c([c]1)[c][O])[c][C]C(N([C])[C][C]2[C][C][C]N3[C][C][C][C][C]23)=O;343.2377:[c]1[c][c]c(c([c]1)c([n])[O])[c][C]C(N([C])[C][C]2[C][C][C]N([C][C])[C]2[C])=O;356.2104:[c]1[c][c]c2c([c]1)c(nnc2[C]C(N([C])[C][C]3[C][C][C][N][C]3[C][C][C])=O)[O] 368.221226136 CNP0284002 C21H28N4O2 55.054:[C4H8-H]+;57.0699:[C4H8]+H+;69.0699:[C5H9]+;71.0846:[C5H9+H]+H+;86.0961:[C5H10N+H]+H+;91.0545:[C7H4+2H]+H+;95.0189:[C4H5N2O-2H]+;95.0492:[C6H5O+H]+H+;105.0698:[C8H6+2H]+H+;111.044:[C5H7N2O]+;112.0756:[C6H10NO]+;113.0591:[C4H5N3O+H]+H+;115.0392:[C8H6N-H]+;127.0754:[C5H7N3O+H]+H+;129.054:[C8H3N2+H]+H+;131.0696:[C8H6N2]+H+;132.9965:[C6H3N2O2-2H]+;133.0503:[C7H5N2O]+;147.0651:[C8H5N2O+H]+H+;169.0476:[C10H4N2O]+H+;172.0671:[C10H7N2O]+H+;179.1108:[C10H17N2O-2H]+;201.1161:[C13H14NO]+H+;207.1956:[C13H23N2]+;241.1148:[C14H13N3O+H]+H+;247.1385:[C13H16N3O2]+H+;323.226:[C21H26N2O]+H+;324.23:[C21H26N2O+H]+H+;337.165:[C19H23N4O2-2H]+;337.1982:[C20H23N4O+H]+H+;338.2003:[C20H23N4O+2H]+H+;339.2038:[C20H25N4O+H]+H+;341.2362:[C21H28N2O2]+H+;342.241:[C21H28N2O2+H]+H+;343.2377:[C20H26N3O2+2H]+H+;356.2104:[C20H26N4O2+H]+H+ UHFFFAOYSA JOESMOONTSNGKT 404.51712129370526 55.054_48.2;57.0699_31.7;69.0699_55.1;71.0846_23.8;86.0961_18.6;91.0545_19.3;95.0189_65.5;95.0492_16.2;105.0698_13.8;111.044_96.5;112.0756_15.2;113.0591_16.2;115.0392_44.8;127.0754_21.0;129.054_158.5;131.0696_16.5;132.9965_13.8;133.0503_25.5;147.0651_117.1;169.0476_15.5;172.0671_20.0;179.1108_16.5;201.1161_13.8;207.1956_16.5;241.1148_15.5;247.1385_16.5;323.226_230.8;324.23_68.9;337.165_14.1;337.1982_18.9;338.2003_51.7;339.2038_27.6;341.2362_792.3;342.241_130.9;343.2377_17.9;356.2104_103.3 36 87 1644 1644_CNP0284002 0.8087107780918666 0.6769625534752692 InChI=1S/C20H32O6/c1-2-21-16-15(14-13-22-19(24-14)9-5-3-6-10-19)23-18-17(16)25-20(26-18)11-7-4-8-12-20/h14-18H,2-13H2,1H3 796.0;696.0;796.0;1416.0;696.0;1416.0;820.0;1504.0;1244.0;808.0;708.0;1056.0;708.0;1504.0;820.0;796.0;1144.0;1244.0;820.0;1404.0;808.0;1068.0;1168.0;1428.0;808.0;1168.0;1244.0;1044.0;1244.0;1068.0;808.0;908.0;796.0;1416.0;1056.0;1268.0;1056.0 2 55.054:[C][C][C][C];57.0699:[C][C][C][C];69.0699:[C]([C][C][C])[C];71.0846:[C]([C][C][C])[C];81.0696:[C]1[C][C][C][C][C]1;83.0486:[C]([C])[C]([C])O[C];87.0439:[C]([C])O[C][C][O];97.0662:[C]1[C][C][C][C]([C]1)[O];101.06:[C]([C])[C]1O[C][C]O1;111.044:[C]([C])C1([C])O[C][C]O1;113.0591:[C]1[C][C][C]C([C]1)([O])[O];115.0392:[C]1([C]OC([C])([C])O1)[O];127.0754:[C]1[C][C][C]C([C]1)(O[C])[O];129.054:[C]([C])O[C]1[C]O[C]([C]1)[O];131.0696:[C]([C])O[C]1[C]O[C]([C]1)[O];133.0503:[C]([C])O[C][C]([C]([O])[O])[O];139.0797:[C]1[C][C][C]C2([C]1)O[C][C]O2;147.0651:[C]([C])O[C]1[C]O[C]([C]1[O])[O];169.0476:[C]([C])O[C]1[C]O[C]2[C]1O[C]([C])O2;172.0671:[C]([C])O[C]1[C]O[C]2[C]1O[C]([C])O2;183.0634:[C]([C])O[C]1[C]O[C]2[C]1O[C]([C][C])O2;195.0998:[C]1[C][C][C]C2([C]1)O[C]3[C][C]([C])O[C]3O2;197.0793:[C]1[C][C][C]C2([C]1)O[C]3[C]([C]O[C]3O2)[O];201.1161:[C]1[C][C][C]C2([C]1)O[C]3[C]([C]O[C]3O2)[O];211.1022:[C]1[C][C][C]C2([C]1)O[C]3[C]([C]O[C]3O2)O[C];217.0683:[C]([C])O[C]1[C]([C]2[C]O[C]O2)O[C]([C]1[O])[O];225.1107:[C]1[C][C][C]C2([C]1)O[C]3[C]([C]([C])O[C]3O2)O[C];237.1106:[C]1[C][C][C]C2([C]1)O[C]3[C]([C]([C][C])O[C]3O2)O[C];241.1148:[C]1[C][C][C]C2([C]1)O[C]3[C]([C]([C][O])O[C]3O2)O[C];323.226:[C]([C])O[C]([C][C]1[C]OC([C][C])([C][C][C])O1)[C]O[C]2[C][C][C][C][C]2;324.23:[C]([C])O[C]([C][C]1[C]OC([C][C])([C][C][C])O1)[C]O[C]2[C][C][C][C][C]2;337.165:[C]1[C][C][C]C2([C]1)O[C]3[C]([C]([C]4[C]OC([C][C])([C][C])O4)O[C]3O2)O[C];337.1982:[C]([C])O[C]1[C]([C]O[C]2[C][C][C][C][C]2)O[C]3[C]1OC4([C][C][C][C][C]4)O3;338.2003:[C]([C])O[C]1[C]([C]O[C]2[C][C][C][C][C]2)O[C]3[C]1OC4([C][C][C][C][C]4)O3;339.2038:[C]([C])O[C]1[C]([C]O[C]2[C][C][C][C][C]2)O[C]3[C]1OC4([C][C][C][C][C]4)O3;341.2362:[C]([C])O[C][C]([C]1[C]OC([C][C])([C][C][C])O1)O[C]O[C]2[C][C][C][C][C]2;356.2104:[C]([C])O[C]1[C]([C]2[C]OC([C][C])([C][C])O2)O[C]3[C]1OC4([C][C][C][C][C]4)O3 368.219888744 CNP0219768 C20H32O6 55.054:[C4H8-H]+;57.0699:[C4H8]+H+;69.0699:[C5H10-H]+;71.0846:[C5H10]+H+;81.0696:[C6H10-H]+;83.0486:[C5H8O-H]+;87.0439:[C4H7O2]+;97.0662:[C6H10O-H]+;101.06:[C5H7O2+H]+H+;111.044:[C6H9O2-2H]+;113.0591:[C6H10O2-H]+;115.0392:[C5H6O3]+H+;127.0754:[C7H12O2-H]+;129.054:[C6H9O3]+;131.0696:[C6H9O3+H]+H+;133.0503:[C5H8O4]+H+;139.0797:[C8H12O2-H]+;147.0651:[C6H9O4+H]+H+;169.0476:[C8H11O4-2H]+;172.0671:[C8H11O4]+H+;183.0634:[C9H13O4-2H]+;195.0998:[C11H15O3]+;197.0793:[C10H14O4-H]+;201.1161:[C10H14O4+2H]+H+;211.1022:[C11H16O4-H]+;217.0683:[C9H12O6]+H+;225.1107:[C12H17O4]+;237.1106:[C13H19O4-2H]+;241.1148:[C12H17O5]+;323.226:[C19H31O4]+;324.23:[C19H31O4]+H+;337.165:[C18H27O6-2H]+;337.1982:[C19H30O5-H]+;338.2003:[C19H30O5]+;339.2038:[C19H30O5]+H+;341.2362:[C19H31O5+H]+H+;356.2104:[C19H30O6+H]+H+ UHFFFAOYSA XGPPFGCXWBDLEJ 396.0178786936737 55.054_48.2;57.0699_31.7;69.0699_55.1;71.0846_23.8;81.0696_41.3;83.0486_15.8;87.0439_48.2;97.0662_14.1;101.06_155.0;111.044_96.5;113.0591_16.2;115.0392_44.8;127.0754_21.0;129.054_158.5;131.0696_16.5;133.0503_25.5;139.0797_19.6;147.0651_117.1;169.0476_15.5;172.0671_20.0;183.0634_22.0;195.0998_34.4;197.0793_124.0;201.1161_13.8;211.1022_14.5;217.0683_18.3;225.1107_32.7;237.1106_18.3;241.1148_15.5;323.226_230.8;324.23_68.9;337.165_14.1;337.1982_18.9;338.2003_51.7;339.2038_27.6;341.2362_792.3;356.2104_103.3 37 87 1644 1644_CNP0219768 0.8068000035232141 0.6528250714656679 InChI=1S/C20H32O6/c1-16(2)15-11(26-15)12-18(4,24)10-6-5-9-7-19(10,8-17(9,3)23)13(21)14(22)20(12,16)25/h9-15,21-25H,5-8H2,1-4H3 1392.0;1492.0;1492.0;1392.0;1416.0;1616.0;1516.0;796.0;796.0;796.0;696.0;1392.0;696.0;1492.0;1592.0;1392.0;1392.0;796.0;1592.0;1392.0;1044.0;1144.0;1056.0;1156.0;696.0;1492.0;1392.0;1056.0;1244.0;1044.0;1056.0;1244.0;1244.0;1492.0;696.0;1056.0;1244.0;1492.0 2 55.054:[C]([C][C])[C];57.0699:[C][C][C][C];69.0699:[C]([C][C][C])[C];71.0846:[C]([C])[C]([C])[C];83.0486:[C]1([C]O1)[C]([C])[C];87.0439:[C]([C]([C][C])[O])[O];95.0492:[C]1[C][C][C]C1([C])[O];95.0857:[C]1[C][C][C][C]([C])[C]1;97.0662:[C]1[C][C][C]C1([C])[O];97.1013:[C]1[C][C][C][C]([C])[C]1;101.06:[C]([C])([C])[C]([C][O])[O];111.044:[C]1[C]2[C]([C]([C])[C]1[O])O2;113.0591:[C]1[C]2[C]([C]([C])[C]1[O])O2;119.0857:[C]1[C][C]2[C][C]([C][C]2[C])[C]1;121.1022:[C]1[C][C]2[C][C]([C][C]2[C])[C]1;127.0754:[C]1[C]2[C](C([C])([C])[C]1[O])O2;129.054:[C]([C]([C][C][C]([C])[O])[O])[O];131.0696:[C]([C][O])([C]([C]([C])[C])[O])[O];139.0797:[C]1[C]2[C](C([C])([C])C1([C])[O])O2;169.0476:[C]1[C]2[C]([C]([C])C1([C]([C][O])[O])[O])O2;172.0671:[C]1[C]2[C]([C]([C])C1([C]([C][O])[O])[O])O2;179.1108:[C]1[C][C]2[C]C([C]C2([C])[O])([C]1)[C][C][O];183.0634:[C]1([C]2[C]([C]([C])C1([C][O])[O])O2)[C]([C])[O];195.0998:[C]1[C][C]2[C]C([C][C]2[O])([C]1[C]([C])[O])[C][O];197.0793:[C]1[C]2[C](C([C])([C])C1([C]([C]([C])[O])[O])[O])O2;201.1161:[C]1([C]2[C](C([C])([C])C1([C][O])[O])O2)[C]([C])[O];211.1022:[C]1([C]2[C](C([C])([C])C1([C]([C])[O])[O])O2)[C]([C])[O];225.1107:[C]1[C][C]2[C]C([C][C]2[O])([C]1[C]([C])[O])[C]([C][O])[O];241.1148:[C]1([C]2[C](C([C])([C])C1([C]([C]([C])[O])[O])[O])O2)[C]([C])[O];263.1699:[C]1[C][C][C][C]([C])[C]1C([C])([C]2[C]3[C](C([C])([C])[C]2[O])O3)[O];323.226:[C]1[C][C]2[C][C]([C]C2([C])[O])[C]1C([C])([C]3[C][C]C([C])([C])C3([C][O])[O])[O];324.23:[C]1[C][C]2[C][C]([C]C2([C])[O])[C]1C([C])([C]3[C][C]C([C])([C])C3([C][O])[O])[O];337.165:[C]1[C][C]2[C]C3([C]C2([C])[O])[C]1C([C])([C]4[C]5[C]([C]C4([C]([C]3[O])[O])[O])O5)[O];337.1982:[C]1[C][C]2[C][C]([C]C2([C])[O])[C]1C([C])([C]3[C]4[C](C([C])([C])C3([C][O])[O])O4)[O];338.2003:[C]1[C][C]2[C][C]([C]C2([C])[O])[C]1C([C])([C]3[C]4[C](C([C])([C])C3([C][O])[O])O4)[O];339.2038:[C]1[C][C]2[C][C]([C]C2([C])[O])[C]1C([C])([C]3[C]4[C](C([C])([C])C3([C][O])[O])O4)[O];341.2362:[C]1([C])[C]C([C]C1([C])[O])([C]([C])C([C])([C][C]2[C]([C]([C])[C])O2)[O])[C]([C][O])[O];356.2104:[C]1[C]C2([C]C1([C])[O])[C]([C])C([C])([C]3[C]4[C](C([C])([C])C3([C]([C]2[O])[O])[O])O4)[O] 368.219888744 CNP0257571 C20H32O6 55.054:[C4H6]+H+;57.0699:[C4H7+H]+H+;69.0699:[C5H8]+H+;71.0846:[C5H8+2H]+H+;83.0486:[C5H8O-H]+;87.0439:[C4H6O2]+H+;95.0492:[C6H9O-2H]+;95.0857:[C7H10]+H+;97.0662:[C6H9O]+;97.1013:[C7H10+2H]+H+;101.06:[C5H9O2]+;111.044:[C6H7O2]+;113.0591:[C6H7O2+H]+H+;119.0857:[C9H11]+;121.1022:[C9H11+H]+H+;127.0754:[C7H10O2]+H+;129.054:[C6H10O3-H]+;131.0696:[C6H11O3]+;139.0797:[C8H10O2]+H+;169.0476:[C8H11O4-2H]+;172.0671:[C8H11O4]+H+;179.1108:[C11H15O2]+;183.0634:[C9H13O4-2H]+;195.0998:[C11H17O3-2H]+;197.0793:[C10H14O4-H]+;201.1161:[C10H16O4]+H+;211.1022:[C11H15O4]+;225.1107:[C12H19O4-2H]+;241.1148:[C12H18O5-H]+;263.1699:[C16H24O3-H]+;323.226:[C19H30O4]+H+;324.23:[C19H30O4+H]+H+;337.165:[C18H26O6-H]+;337.1982:[C19H30O5-H]+;338.2003:[C19H30O5]+;339.2038:[C19H30O5]+H+;341.2362:[C19H31O5+H]+H+;356.2104:[C19H30O6+H]+H+ UHFFFAOYSA PEPXNJLMNKYXFN 381.8976376650121 55.054_48.2;57.0699_31.7;69.0699_55.1;71.0846_23.8;83.0486_15.8;87.0439_48.2;95.0492_16.2;95.0857_65.5;97.0662_14.1;97.1013_21.0;101.06_155.0;111.044_96.5;113.0591_16.2;119.0857_20.3;121.1022_19.3;127.0754_21.0;129.054_158.5;131.0696_16.5;139.0797_19.6;169.0476_15.5;172.0671_20.0;179.1108_16.5;183.0634_22.0;195.0998_34.4;197.0793_124.0;201.1161_13.8;211.1022_14.5;225.1107_32.7;241.1148_15.5;263.1699_14.5;323.226_230.8;324.23_68.9;337.165_14.1;337.1982_18.9;338.2003_51.7;339.2038_27.6;341.2362_792.3;356.2104_103.3 38 87 1644 1644_CNP0257571 0.8071762649425495 0.6492461469645128 InChI=1S/C20H32O6/c1-9-12-13(22)15(24)16(2,3)20(12)11(21)7-18-8-17(4,25)10(14(18)23)5-6-19(9,18)26-20/h9-15,21-25H,5-8H2,1-4H3 1156.0;1492.0;1404.0;1416.0;1516.0;1156.0;796.0;796.0;696.0;1044.0;696.0;1404.0;1504.0;1504.0;796.0;796.0;1592.0;1392.0;1392.0;1504.0;1404.0;1592.0;1504.0;1592.0;1404.0;1392.0;1156.0 2 55.054:[C]([C])([C])[C];69.0699:[C]([C])[C][C][C];83.0486:[C]([C])([C]([C])[C])[O];87.0439:[C]([C][O])([C][C])[O];97.0662:[C]([C])([C][C]([C])[C])[O];101.06:[C]([C][O])([C]([C])[C])[O];111.044:[C]1([C]C([C])([C][C]1)[O])[O];113.0591:[C]1([C]C([C])([C][C]1)[O])[O];127.0754:[C]1([C]C([C])([C][C]1[C])[O])[O];129.054:C([C])([C])([C][O])[C]([C][O])[O];131.0696:C([C])([C])([C][O])[C]([C][O])[O];139.0797:[C][C][C]1[C]([C][C]C1([C])[O])[O];172.0671:[C]1([C]C([C][O])(C([C])([C])[C]1[O])[O])[O];195.0998:[C]1([C])[C]2[C]([C](C([C])([C])[C]2O[C]1[C])[O])[O];201.1161:[C]([C])[C]1[C]([C](C([C])([C])C1([C][O])[O])[O])[O];225.1107:[C]1([C])[C](C2([C][C]([C]O[C]2[C])[O])[C]C1([C])[O])[O];247.1385:[C]1[C][C]2[C](C3([C][C][C]4[C][C]([C])C13O4)[C]C2([C])[O])[O];263.1699:[C]1[C][C][C](C2([C][C](C3([C][C]([C])C12O3)[C]([C])[C])[O])[C])[O];323.226:[C]1[C][C]2[C](C([C])([C]C2([C])[O])[C]1[C]([C])[C]3[C]([C](C([C])([C])[C]3)[O])[O])[O];324.23:[C]1[C][C]2[C](C([C])([C]C2([C])[O])[C]1[C]([C])[C]3[C]([C](C([C])([C])[C]3)[O])[O])[O];337.165:[C]1[C][C]2[C](C3([C][C](C45[C]([C]C13O4)[C]([C]([C]5[C])[O])[O])[O])[C]C2([C])[O])[O];337.1982:[C]1[C][C]2[C](C([C])([C]C2([C])[O])C13[C]([C])[C]4[C]([C](C([C])([C])[C]4O3)[O])[O])[O];338.2003:[C]1[C][C]2[C](C([C])([C]C2([C])[O])C13[C]([C])[C]4[C]([C](C([C])([C])[C]4O3)[O])[O])[O];339.2038:[C]1[C][C]2[C](C([C])([C]C2([C])[O])C13[C]([C])[C]4[C]([C](C([C])([C])[C]4O3)[O])[O])[O];341.2362:[C][C][C]1[C]([C]([C][C]([C]2[C]([C][C])[C]([C](C2([C])[C])[O])[O])[O])[C]C1([C])[O])[O];342.241:[C][C][C]1[C]([C]([C][C]([C]2[C]([C][C])[C]([C](C2([C])[C])[O])[O])[O])[C]C1([C])[O])[O];356.2104:[C]1([C])[C]2[C]([C](C([C])([C])C32[C]([C]C4([C]C([C])([C][C]4[O])[O])C1([C])O3)[O])[O])[O] 368.219888744 CNP0269006 C20H32O6 55.054:[C4H5+H]+H+;69.0699:[C5H8]+H+;83.0486:[C5H8O-H]+;87.0439:[C4H7O2]+;97.0662:[C6H10O-H]+;101.06:[C5H10O2-H]+;111.044:[C6H9O2-2H]+;113.0591:[C6H9O2]+;127.0754:[C7H11O2]+;129.054:[C6H10O3-H]+;131.0696:[C6H10O3]+H+;139.0797:[C8H13O2-2H]+;172.0671:[C8H13O4-H]+;195.0998:[C11H17O3-2H]+;201.1161:[C10H17O4]+;225.1107:[C12H17O4]+;247.1385:[C15H20O3-H]+;263.1699:[C16H24O3-H]+;323.226:[C19H30O4]+H+;324.23:[C19H30O4+H]+H+;337.165:[C18H26O6-H]+;337.1982:[C19H30O5-H]+;338.2003:[C19H30O5]+;339.2038:[C19H30O5]+H+;341.2362:[C19H32O5]+H+;342.241:[C19H32O5+H]+H+;356.2104:[C19H30O6+H]+H+ UHFFFAOYSA VRUPRUIGNCVNKR 379.8039944026538 55.054_48.2;69.0699_55.1;83.0486_15.8;87.0439_48.2;97.0662_14.1;101.06_155.0;111.044_96.5;113.0591_16.2;127.0754_21.0;129.054_158.5;131.0696_16.5;139.0797_19.6;172.0671_20.0;195.0998_34.4;201.1161_13.8;225.1107_32.7;247.1385_16.5;263.1699_14.5;323.226_230.8;324.23_68.9;337.165_14.1;337.1982_18.9;338.2003_51.7;339.2038_27.6;341.2362_792.3;342.241_130.9;356.2104_103.3 27 87 1644 1644_CNP0269006 0.8084456799610433 0.6464311539896294 InChI=1S/C21H28N4O2/c1-27-19-10-3-2-8-16(19)20-17(14-23-24-20)21(26)22-13-15-7-6-12-25-11-5-4-9-18(15)25/h2-3,8,10,14-15,18H,4-7,9,11-13H2,1H3,(H,22,26)(H,23,24) 753.0;653.0;958.0;1686.0;1058.0;1786.0;2649.0;1224.0;1213.0;360.0;1466.0;460.0;920.0;1326.0;961.0;908.0;1918.0;1324.0;753.0;753.0;1001.0;1673.0;1685.0;1917.0;1584.0;1572.0;1021.0;1001.0;1325.0;973.0;448.0;1001.0;808.0;973.0;1156.0;1877.0 2 55.054:[C]([C][C])[C];57.0699:[C]([C][C])[C];69.0699:[C]([C][C])[C][C];71.0846:[C]([C][C])[C][C];79.054:[c]([c][c][c]-[c])[c];83.0486:[c]([c])[c][c]O[C];86.0961:[C]([C][C])[C][C][N];95.0189:c1([c]nn[c]1)[C][O];95.0492:[c]1[c][c][c]c([c]1)[O];97.0662:[c]([c][c])[c][c]O[C];111.044:c1([c]nn[c]1)C(=[N])[O];112.0756:[C]([C][C])[C][C]N=[C][O];113.0591:[c]([c]n[n])C(=N[C])[O];115.0392:[c]1[c][c]c([c][c]1)-[c]n[n];127.0754:[C]([C])[C]N=C([c][c][n])[O];129.054:[c]1[c][c]c([c][c]1)-[c]nn[c];131.0696:[c]([c][c][c]-c1[c][c]nn1)[c];133.0503:[c]1[c][c]c(c([c]1)O[C])-[c][n];139.0797:[C]1[C][C][N][C][C]1[C]N=[C][O];147.0651:[c]1[c][c]c(c([c]1)O[C])-[c]n[n];169.0476:[c]1[c][c]c([c][c]1)-c2c([c]nn2)[C][O];172.0671:[c]1[c][c]c(c([c]1)O[C])-c2[c][c]nn2;179.1108:[C]([C][C])[C][C]N=C(c1[c]nn[c]1)[O];179.1639:[C]1[C][C][C]2[C]([C][C][C]N2[C]1)[C]N=[C];183.0634:[c]1[c][c]c(c([c]1)O[C])-c2c([c]nn2)[C];241.1148:[c]1[c][c]c(c([c]1)O[C])-c2c([c]nn2)[C]=N[C][C][C];247.1385:[C]([C][C])[C][C]N=C(c1[c]nnc1-[c]c([c])O[C])[O];323.226:[c]1[c][c]c(c([c]1)O[C])-[c]c([c])[C]=N[C][C]2[C][C][C]N3[C][C][C][C][C]23;324.23:[c]1[c][c]c(c([c]1)O[C])-[c]c([c])[C]=N[C][C]2[C][C][C]N3[C][C][C][C][C]23;337.165:[c]1[c][c]c(c([c]1)[O])-c2c([c]nn2)C(=N[C][C]3[C][C][C][N][C]3[C][C][C])[O];337.1982:[c]1[c][c]c([c][c]1)-c2c([c]nn2)C(=N[C][C]3[C][C][C]N4[C][C][C][C][C]34)[O];338.2003:[c]1[c][c]c([c][c]1)-c2c([c]nn2)C(=N[C][C]3[C][C][C]N4[C][C][C][C][C]34)[O];339.2038:[c]1[c][c]c(c([c]1)[O])-c2c([c]nn2)[C]=N[C][C]3[C][C][C]N4[C][C][C][C][C]34;341.2362:[c]1[c][c]c(c([c]1)O[C])-[c]c([c])C(=N[C][C]2[C][C][C]N3[C][C][C][C][C]23)[O];343.2377:[c]1[c][c]c(c([c]1)O[C])-[c]c([c][n])C(=N[C][C]2[C][C][C]N([C][C])[C]2[C])[O];356.2104:[c]1[c][c]c(c([c]1)O[C])-c2c([c]nn2)C(=N[C][C]3[C][C][C][N][C]3[C][C][C])[O] 368.221226136 CNP0359694 C21H28N4O2 55.054:[C4H8-H]+;57.0699:[C4H8]+H+;69.0699:[C5H9]+;71.0846:[C5H9+H]+H+;79.054:[C6H4+2H]+H+;83.0486:[C5H6O]+H+;86.0961:[C5H9N+2H]+H+;95.0189:[C4H3N2O]+;95.0492:[C6H4O+2H]+H+;97.0662:[C6H7O+H]+H+;111.044:[C4H3N3O+H]+H+;112.0756:[C6H10NO]+;113.0591:[C4H5N3O+H]+H+;115.0392:[C7H4N2-H]+;127.0754:[C6H8N2O+2H]+H+;129.054:[C8H5N2]+;131.0696:[C8H6N2]+H+;133.0503:[C8H7NO]+;139.0797:[C7H11N2O]+;147.0651:[C8H8N2O-H]+;169.0476:[C10H5N2O]+;172.0671:[C10H9N2O-H]+;179.1108:[C9H12N3O]+H+;179.1639:[C11H17N2+H]+H+;183.0634:[C11H7N2O]+;241.1148:[C14H13N3O+H]+H+;247.1385:[C13H16N3O2]+H+;323.226:[C21H25N2O+H]+H+;324.23:[C21H25N2O+2H]+H+;337.165:[C19H23N4O2-2H]+;337.1982:[C20H24N4O]+H+;338.2003:[C20H24N4O+H]+H+;339.2038:[C20H24N4O+2H]+H+;341.2362:[C21H27N2O2+H]+H+;343.2377:[C20H26N3O2+2H]+H+;356.2104:[C20H26N4O2+H]+H+ UHFFFAOYSA IAYAIOGPSRUBPC 378.157245198096 55.054_48.2;57.0699_31.7;69.0699_55.1;71.0846_23.8;79.054_18.6;83.0486_15.8;86.0961_18.6;95.0189_65.5;95.0492_16.2;97.0662_14.1;111.044_96.5;112.0756_15.2;113.0591_16.2;115.0392_44.8;127.0754_21.0;129.054_158.5;131.0696_16.5;133.0503_25.5;139.0797_19.6;147.0651_117.1;169.0476_15.5;172.0671_20.0;179.1108_16.5;179.1639_19.3;183.0634_22.0;241.1148_15.5;247.1385_16.5;323.226_230.8;324.23_68.9;337.165_14.1;337.1982_18.9;338.2003_51.7;339.2038_27.6;341.2362_792.3;343.2377_17.9;356.2104_103.3 36 87 1644 1644_CNP0359694 0.7887809268691454 0.6380552835033685 InChI=1S/C21H28N4O2/c1-27-17-9-7-15(8-10-17)20-18(14-23-24-20)21(26)22-13-16-5-4-12-25-11-3-2-6-19(16)25/h7-10,14,16,19H,2-6,11-13H2,1H3,(H,22,26)(H,23,24) 753.0;653.0;958.0;1686.0;1058.0;1786.0;2649.0;1224.0;1213.0;360.0;1101.0;460.0;920.0;1326.0;961.0;908.0;1918.0;1324.0;753.0;753.0;1001.0;1673.0;1685.0;1917.0;1584.0;1572.0;1021.0;1001.0;1325.0;973.0;448.0;1001.0;808.0;973.0;1156.0 2 55.054:[C]([C][C])[C];57.0699:[C]([C][C])[C];69.0699:[C]([C][C])[C][C];71.0846:[C]([C][C])[C][C];79.054:[c][c]c([c][c])-[c];83.0486:[c]([c])c([c])O[C];86.0961:[C]([C])[C][N][C][C];95.0189:c1([c]nn[c]1)[C][O];95.0492:[c]1[c][c][c][c]c1[O];97.0662:[c]([c])c([c][c])O[C];111.044:c1([c]nn[c]1)C(=[N])[O];112.0756:[C]([C][C])[C][C]N=[C][O];113.0591:[c]([c]n[n])C(=N[C])[O];115.0392:[c]1[c]c([c][c][c]1)-[c]n[n];127.0754:[C]([C])[C]N=C([c][c][n])[O];129.054:[c]1[c]c([c][c][c]1)-[c]nn[c];131.0696:[c][c]c([c][c])-c1[c][c]nn1;133.0503:[c]1[c]c([c][c]c1O[C])-[c][n];139.0797:[C]1[C][C][N][C][C]1[C]N=[C][O];147.0651:[c]1[c]c([c][c]c1O[C])-[c]n[n];169.0476:[c]1[c]c([c][c][c]1)-c2c([c]nn2)[C][O];172.0671:[c]1[c]c([c][c]c1O[C])-c2[c][c]nn2;179.1108:[C]([C][C])[C][C]N=C(c1[c]nn[c]1)[O];179.1639:[C]1[C][C][C]2[C]([C][C][C]N2[C]1)[C]N=[C];183.0634:[c]1[c]c([c][c]c1O[C])-c2c([c]nn2)[C];241.1148:[c]1[c]c([c][c]c1O[C])-c2c([c]nn2)[C]=N[C][C][C];323.226:[C]1[C][C][C]2[C]([C][C][C]N2[C]1)[C]N=[C]c([c])[c]-c3[c][c]c([c][c]3)O[C];324.23:[C]1[C][C][C]2[C]([C][C][C]N2[C]1)[C]N=[C]c([c])[c]-c3[c][c]c([c][c]3)O[C];337.165:[C][C][C][C]1[C]([C][C][C][N]1)[C]N=C(c2[c]nnc2-c3[c][c]c([c][c]3)[O])[O];337.1982:[C]1[C][C][C]2[C]([C][C][C]N2[C]1)[C]N=C(c3[c]nnc3-c4[c][c][c][c][c]4)[O];338.2003:[C]1[C][C][C]2[C]([C][C][C]N2[C]1)[C]N=C(c3[c]nnc3-c4[c][c][c][c][c]4)[O];339.2038:[C]1[C][C][C]2[C]([C][C][C]N2[C]1)[C]N=[C]c3[c]nnc3-c4[c][c]c([c][c]4)[O];341.2362:[C]1[C][C][C]2[C]([C][C][C]N2[C]1)[C]N=C(c([c])[c]-c3[c][c]c([c][c]3)O[C])[O];343.2377:[C]1[C][C]N([C][C])[C]([C])[C]1[C]N=C(c([c][n])[c]-c2[c][c]c([c][c]2)O[C])[O];356.2104:[C][C][C][C]1[C]([C][C][C][N]1)[C]N=C(c2[c]nnc2-c3[c][c]c([c][c]3)O[C])[O] 368.221226136 CNP0204940 C21H28N4O2 55.054:[C4H8-H]+;57.0699:[C4H8]+H+;69.0699:[C5H9]+;71.0846:[C5H9+H]+H+;79.054:[C6H4+2H]+H+;83.0486:[C5H6O]+H+;86.0961:[C5H10N+H]+H+;95.0189:[C4H3N2O]+;95.0492:[C6H4O+2H]+H+;97.0662:[C6H7O+H]+H+;111.044:[C4H3N3O+H]+H+;112.0756:[C6H10NO]+;113.0591:[C4H5N3O+H]+H+;115.0392:[C7H4N2-H]+;127.0754:[C6H8N2O+2H]+H+;129.054:[C8H5N2]+;131.0696:[C8H6N2]+H+;133.0503:[C8H7NO]+;139.0797:[C7H11N2O]+;147.0651:[C8H8N2O-H]+;169.0476:[C10H5N2O]+;172.0671:[C10H9N2O-H]+;179.1108:[C9H12N3O]+H+;179.1639:[C11H17N2+H]+H+;183.0634:[C11H7N2O]+;241.1148:[C14H13N3O+H]+H+;323.226:[C21H25N2O+H]+H+;324.23:[C21H25N2O+2H]+H+;337.165:[C19H23N4O2-2H]+;337.1982:[C20H24N4O]+H+;338.2003:[C20H24N4O+H]+H+;339.2038:[C20H24N4O+2H]+H+;341.2362:[C21H27N2O2+H]+H+;343.2377:[C20H26N3O2+2H]+H+;356.2104:[C20H26N4O2+H]+H+ UHFFFAOYSA CYXMUWWIWZLKKK 373.257425488492 55.054_48.2;57.0699_31.7;69.0699_55.1;71.0846_23.8;79.054_18.6;83.0486_15.8;86.0961_18.6;95.0189_65.5;95.0492_16.2;97.0662_14.1;111.044_96.5;112.0756_15.2;113.0591_16.2;115.0392_44.8;127.0754_21.0;129.054_158.5;131.0696_16.5;133.0503_25.5;139.0797_19.6;147.0651_117.1;169.0476_15.5;172.0671_20.0;179.1108_16.5;179.1639_19.3;183.0634_22.0;241.1148_15.5;323.226_230.8;324.23_68.9;337.165_14.1;337.1982_18.9;338.2003_51.7;339.2038_27.6;341.2362_792.3;343.2377_17.9;356.2104_103.3 35 87 1644 1644_CNP0204940 0.7839638118512793 0.6218541036140895 InChI=1S/C20H32O6/c1-9(7-21)11-5-13-16(3)8-19(24)17(11,4)20(13,25)15(26-19)14-10(2)12(22)6-18(14,16)23/h9-15,21-25H,5-8H2,1-4H3 1044.0;1144.0;1168.0;1056.0;1268.0;1256.0;1492.0;796.0;348.0;448.0;1392.0;696.0;1492.0;1156.0;1056.0;796.0;1144.0;796.0;1392.0;1404.0;1392.0;1392.0;1044.0;1392.0;1504.0;1492.0;1044.0;1492.0 2 55.054:[C]([C])[C][C];57.0699:[C]([C])[C][C];69.0699:[C]([C])([C])[C][C];71.0846:[C]([C])([C])[C][C];83.0486:[C]([C])[C][C]([C])[O];87.0439:[C]([C][C]([C])[O])[O];95.0492:[C]1([C])[C][C][C]([C]1)[O];97.0662:[C]1([C])[C][C][C]([C]1)[O];101.06:[C]1([C][C]([C][C]1)[O])[O];113.0591:[C]1([C])[C]([C][C]([C]1)[O])[O];115.0392:[C]1([C])[C]([O])O[C][C]1[O];127.0754:[C]1([C])[C]([C][C]([C]1[C])[O])[O];129.054:[C]1([C])C([C])([O])O[C][C]1[O];172.0671:[C]1([C])[C]([C][C]([C]1[C]O[C][O])[O])[O];195.0998:[C]1[C][C]2[C]([C])[C]C3(C1([C])C2([C]O3)[O])[O];201.1161:[C]([C])([C][O])[C]C1([C])C([C])([O])O[C][C]1[O];211.1022:[C]1([C])[C]([C]C2([C]1[C]([C]([C][C]2[C])[O])[O])[O])[O];225.1107:[C]1([C])[C]([C]C2([C]1[C]O[C]([C]C2([C])[C])[O])[O])[O];237.1106:[C]1[C][C]2C3([C])[C]C4(C1([C])C2([C]([C][C]3[O])O4)[O])[O];241.1148:[C]1([C])[C]([C][C]([C]1[C]2[C]([C]([C])C([C])([O])O2)[O])[O])[O];323.226:[C]([C])[C]1[C][C]2C3([C])[C][C](C1([C])C2([C][C]4[C]([C])[C]([C]C43[O])[O])[O])[O];324.23:[C]([C])[C]1[C][C]2C3([C])[C][C](C1([C])C2([C][C]4[C]([C])[C]([C]C43[O])[O])[O])[O];337.165:[C]([C][O])[C]1[C][C]2C3([C])[C]C4(C1([C])C2([C]([C]5[C][C]([C]C53[O])[O])O4)[O])[O];337.1982:[C]([C])[C]1[C][C]2C3([C])[C]C4(C1([C])C2([C]([C]5[C]([C])[C]([C]C53[O])[O])O4)[O])[O];338.2003:[C]([C])[C]1[C][C]2C3([C])[C]C4(C1([C])C2([C]([C]5[C]([C])[C]([C]C53[O])[O])O4)[O])[O];339.2038:[C]([C])([C][O])[C]1[C][C]2C3([C])[C]C4(C1([C])C2([C]([C]([C][C])C3([C])[O])O4)[O])[O];341.2362:[C]([C])([C][O])[C]C1([C])C2([C][C]([C])[C]([C])C1([C]([C][C]([C])[C]([C])[O])O2)[O])[O];356.2104:[C]([C])([C][O])[C]C1([C])C2([C]C3([C])[C]C1([C]([C]4[C]([C])[C]([C]C43[O])[O])O2)[O])[O] 368.219888744 CNP0311285 C20H32O6 55.054:[C4H7]+;57.0699:[C4H7+H]+H+;69.0699:[C5H8]+H+;71.0846:[C5H8+2H]+H+;83.0486:[C5H8O-H]+;87.0439:[C4H6O2]+H+;95.0492:[C6H8O-H]+;97.0662:[C6H8O]+H+;101.06:[C5H7O2+H]+H+;113.0591:[C6H10O2-H]+;115.0392:[C5H6O3]+H+;127.0754:[C7H11O2]+;129.054:[C6H8O3]+H+;172.0671:[C8H12O4]+;195.0998:[C11H15O3]+;201.1161:[C10H16O4]+H+;211.1022:[C11H16O4-H]+;225.1107:[C12H18O4-H]+;237.1106:[C13H17O4]+;241.1148:[C12H18O5-H]+;323.226:[C19H29O4+H]+H+;324.23:[C19H29O4+2H]+H+;337.165:[C18H26O6-H]+;337.1982:[C19H28O5]+H+;338.2003:[C19H28O5+H]+H+;339.2038:[C19H30O5]+H+;341.2362:[C19H31O5+H]+H+;356.2104:[C19H30O6+H]+H+ UHFFFAOYSA HQUSKUTUDDZKOD 363.7798600616456 55.054_48.2;57.0699_31.7;69.0699_55.1;71.0846_23.8;83.0486_15.8;87.0439_48.2;95.0492_16.2;97.0662_14.1;101.06_155.0;113.0591_16.2;115.0392_44.8;127.0754_21.0;129.054_158.5;172.0671_20.0;195.0998_34.4;201.1161_13.8;211.1022_14.5;225.1107_32.7;237.1106_18.3;241.1148_15.5;323.226_230.8;324.23_68.9;337.165_14.1;337.1982_18.9;338.2003_51.7;339.2038_27.6;341.2362_792.3;356.2104_103.3 28 87 1644 1644_CNP0311285 0.7950826090288501 0.6202710455783687 InChI=1S/C20H32O6/c1-15(2)14-12(26-14)13-17(4,23)10-5-6-19(24)9-18(10,8-16(19,3)22)7-11(21)20(13,15)25/h10-14,21-25H,5-9H2,1-4H3 1392.0;1504.0;1416.0;1416.0;1516.0;1616.0;796.0;796.0;796.0;696.0;1392.0;696.0;1492.0;1492.0;1392.0;796.0;1392.0;1044.0;1144.0;696.0;1504.0;1404.0;1044.0;1056.0;1244.0;1156.0;1244.0;696.0;1592.0;1244.0;1592.0 2 55.054:[C]([C])([C])[C];57.0699:[C]([C])([C])[C];69.0699:[C]([C])[C]([C])[C];71.0846:[C]([C])[C]([C])[C];83.0486:[C]1([C]O1)[C]([C])[C];87.0439:[C]([C])([C]([C])[O])[O];95.0492:[C]1[C][C][C][C][C]1[O];97.0662:[C][C]1[C]([C]([C])[C])O1;101.06:[C]([C])(C([C])([C])[O])[O];111.044:[C]1[C]2[C]([C]([C])[C]1[O])O2;113.0591:[C]1[C]2[C]([C]([C])[C]1[O])O2;127.0754:[C]1[C]2[C](C([C])([C])[C]1[O])O2;129.054:C([C])([C])([C][O])[C]([C][O])[O];131.0696:C([C])([C])([C][O])[C]([C][O])[O];139.0797:[C]1[C][C][C]2[C][C](C1([C]2)[O])[O];179.1108:[C]1[C][C]C2([C][C])[C]C([C])(C1([C]2)[O])[O];183.0634:[C]1([C]2[C]([C]([C])C1([C][O])[O])O2)[C]([C])[O];195.0998:[C]([C])C1([C]([C]2[C](C1([C])[C])O2)[C]([C])[O])[O];197.0793:[C]([C])(C1([C]([C]2[C]([C]1[C])O2)[C]([C])[O])[O])[O];201.1161:[C]1([C]2[C](C([C])([C])C1([C][O])[O])O2)[C]([C])[O];211.1022:[C]1([C]2[C](C([C])([C])C1([C][O])[O])O2)C([C])([C])[O];225.1107:[C]1[C][C]([C]([C])[O])C2([C][C][O])[C][C](C1([C]2)[O])[O];237.1106:[C]1([C][C][C]C([C])([C]2[C]3[C](C([C])([C])C12[O])O3)[O])[O];323.226:[C]1[C][C](C([C])([C]2[C][C]C([C])([C])[C]2[O])[O])C3([C])[C]C([C])(C1([C]3)[O])[O];324.23:[C]1[C][C](C([C])([C]2[C][C]C([C])([C])[C]2[O])[O])C3([C])[C]C([C])(C1([C]3)[O])[O];337.165:[C]1[C][C]2C([C])([C]3[C]4[C]([C]C3([C]([C]C52[C]C([C])(C1([C]5)[O])[O])[O])[O])O4)[O];337.1982:[C]1[C][C](C([C])([C]2[C]3[C](C([C])([C])[C]2[O])O3)[O])C4([C])[C]C([C])(C1([C]4)[O])[O];338.2003:[C]1[C][C](C([C])([C]2[C]3[C](C([C])([C])[C]2[O])O3)[O])C4([C])[C]C([C])(C1([C]4)[O])[O];339.2038:[C]1[C][C](C([C])([C]2[C]3[C](C([C])([C])[C]2[O])O3)[O])C4([C])[C]C([C])(C1([C]4)[O])[O];341.2362:[C]([C])(C([C])([C][C]1[C]([C]([C])[C])O1)[O])C2([C][C][O])[C]C([C])(C([C])([C]2)[O])[O];356.2104:[C]1([C]C2([C]C([C])(C([C])([C]2)[O])[O])[C]C([C])([C]3[C]4[C](C([C])([C])C13[O])O4)[O])[O] 368.219888744 CNP0273537 C20H32O6 55.054:[C4H6]+H+;57.0699:[C4H7+H]+H+;69.0699:[C5H8]+H+;71.0846:[C5H8+2H]+H+;83.0486:[C5H8O-H]+;87.0439:[C4H7O2]+;95.0492:[C6H8O-H]+;97.0662:[C6H9O]+;101.06:[C5H9O2]+;111.044:[C6H7O2]+;113.0591:[C6H7O2+H]+H+;127.0754:[C7H10O2]+H+;129.054:[C6H10O3-H]+;131.0696:[C6H10O3]+H+;139.0797:[C8H11O2]+;179.1108:[C11H15O2]+;183.0634:[C9H13O4-2H]+;195.0998:[C11H16O3-H]+;197.0793:[C10H15O4-2H]+;201.1161:[C10H16O4]+H+;211.1022:[C11H17O4-2H]+;225.1107:[C12H19O4-2H]+;237.1106:[C13H19O4-2H]+;323.226:[C19H30O4]+H+;324.23:[C19H30O4+H]+H+;337.165:[C18H26O6-H]+;337.1982:[C19H30O5-H]+;338.2003:[C19H30O5]+;339.2038:[C19H30O5]+H+;341.2362:[C19H31O5+H]+H+;356.2104:[C19H30O6+H]+H+ UHFFFAOYSA OLAASNFHOFRKFK 362.8537833060897 55.054_48.2;57.0699_31.7;69.0699_55.1;71.0846_23.8;83.0486_15.8;87.0439_48.2;95.0492_16.2;97.0662_14.1;101.06_155.0;111.044_96.5;113.0591_16.2;127.0754_21.0;129.054_158.5;131.0696_16.5;139.0797_19.6;179.1108_16.5;183.0634_22.0;195.0998_34.4;197.0793_124.0;201.1161_13.8;211.1022_14.5;225.1107_32.7;237.1106_18.3;323.226_230.8;324.23_68.9;337.165_14.1;337.1982_18.9;338.2003_51.7;339.2038_27.6;341.2362_792.3;356.2104_103.3 31 87 1644 1644_CNP0273537 0.7922347480799232 0.6188388409902927 InChI=1S/C20H32O6/c1-16(2)15-12(26-15)13-18(4,24)10-6-5-9-14(22)19(10,8-17(9,3)23)7-11(21)20(13,16)25/h9-15,21-25H,5-8H2,1-4H3 1392.0;1504.0;1416.0;1416.0;1516.0;1616.0;796.0;796.0;796.0;696.0;1392.0;696.0;1492.0;1392.0;796.0;1392.0;1044.0;1144.0;696.0;1504.0;1404.0;1044.0;1056.0;1244.0;1156.0;1244.0;696.0;1492.0;1244.0;1592.0 2 55.054:[C]([C][C])[C];57.0699:[C]([C])([C])[C];69.0699:[C]([C])[C]([C])[C];71.0846:[C]([C])[C]([C])[C];83.0486:[C]1([C]O1)[C]([C])[C];87.0439:[C]([C][C]([C])[O])[O];97.0662:[C][C]1[C]([C]([C])[C])O1;101.06:[C]([C]C([C])([C])[O])[O];111.044:[C]1[C]2[C]([C]([C])[C]1[O])O2;113.0591:[C]1[C]2[C]([C]([C])[C]1[O])O2;127.0754:[C]1[C]2[C](C([C])([C])[C]1[O])O2;129.054:C([C])([C])([C][O])[C]([C][O])[O];131.0696:C([C])([C])([C][O])[C]([C][O])[O];139.0797:[C]1[C][C]2[C]([C]([C][C]2[O])[C]1)[O];179.1108:[C]1[C][C]2[C](C([C][C])([C]C2([C])[O])[C]1)[O];183.0634:[C]1([C]2[C]([C]([C])C1([C][O])[O])O2)[C]([C])[O];195.0998:[C]([C])C1([C]([C]2[C](C1([C])[C])O2)[C]([C])[O])[O];197.0793:[C]([C])(C1([C]([C]2[C]([C]1[C])O2)[C]([C])[O])[O])[O];201.1161:[C]1([C]2[C](C([C])([C])C1([C][O])[O])O2)[C]([C])[O];211.1022:[C]([C][C][C][O])(C1([C][C]2[C](C1([C])[C])O2)[O])[O];225.1107:[C]1[C][C]2[C](C([C][C][O])([C][C]2[O])[C]1[C]([C])[O])[O];237.1106:[C]1([C][C][C]C([C])([C]2[C]3[C](C([C])([C])C12[O])O3)[O])[O];323.226:[C]1[C][C]2[C](C([C])([C]C2([C])[O])[C]1C([C])([C]3[C][C]C([C])([C])[C]3[O])[O])[O];324.23:[C]1[C][C]2[C](C([C])([C]C2([C])[O])[C]1C([C])([C]3[C][C]C([C])([C])[C]3[O])[O])[O];337.165:[C]1[C][C]2[C](C3([C][C](C4([C]([C]5[C]([C]4)O5)C([C])([C]13)[O])[O])[O])[C]C2([C])[O])[O];337.1982:[C]1[C][C]2[C](C([C])([C]C2([C])[O])[C]1C([C])([C]3[C]4[C](C([C])([C])[C]3[O])O4)[O])[O];338.2003:[C]1[C][C]2[C](C([C])([C]C2([C])[O])[C]1C([C])([C]3[C]4[C](C([C])([C])[C]3[O])O4)[O])[O];339.2038:[C]1[C][C]2[C](C([C])([C]C2([C])[O])[C]1C([C])([C]3[C]4[C](C([C])([C])[C]3[O])O4)[O])[O];341.2362:[C]1([C])[C](C([C][C][O])([C]C1([C])[O])[C]([C])C([C])([C][C]2[C]([C]([C])[C])O2)[O])[O];356.2104:[C]1([C])C([C])([C]2[C]3[C](C([C])([C])C2([C]([C]C41[C]C([C])([C][C]4[O])[O])[O])[O])O3)[O] 368.219888744 CNP0134533 C20H32O6 55.054:[C4H6]+H+;57.0699:[C4H7+H]+H+;69.0699:[C5H8]+H+;71.0846:[C5H8+2H]+H+;83.0486:[C5H8O-H]+;87.0439:[C4H7O2]+;97.0662:[C6H9O]+;101.06:[C5H9O2]+;111.044:[C6H7O2]+;113.0591:[C6H7O2+H]+H+;127.0754:[C7H10O2]+H+;129.054:[C6H10O3-H]+;131.0696:[C6H10O3]+H+;139.0797:[C8H11O2]+;179.1108:[C11H15O2]+;183.0634:[C9H13O4-2H]+;195.0998:[C11H16O3-H]+;197.0793:[C10H15O4-2H]+;201.1161:[C10H16O4]+H+;211.1022:[C11H16O4-H]+;225.1107:[C12H19O4-2H]+;237.1106:[C13H19O4-2H]+;323.226:[C19H30O4]+H+;324.23:[C19H30O4+H]+H+;337.165:[C18H26O6-H]+;337.1982:[C19H30O5-H]+;338.2003:[C19H30O5]+;339.2038:[C19H30O5]+H+;341.2362:[C19H31O5+H]+H+;356.2104:[C19H30O6+H]+H+ UHFFFAOYSA VUMZHZYKXUYIHM 362.01595465528254 55.054_48.2;57.0699_31.7;69.0699_55.1;71.0846_23.8;83.0486_15.8;87.0439_48.2;97.0662_14.1;101.06_155.0;111.044_96.5;113.0591_16.2;127.0754_21.0;129.054_158.5;131.0696_16.5;139.0797_19.6;179.1108_16.5;183.0634_22.0;195.0998_34.4;197.0793_124.0;201.1161_13.8;211.1022_14.5;225.1107_32.7;237.1106_18.3;323.226_230.8;324.23_68.9;337.165_14.1;337.1982_18.9;338.2003_51.7;339.2038_27.6;341.2362_792.3;356.2104_103.3 30 87 1644 1644_CNP0134533 0.791543083232219 0.615802827956131 InChI=1S/C21H28N4O2/c26-20(22-14-15-6-5-13-25-12-4-3-9-18(15)25)11-10-19-23-17-8-2-1-7-16(17)21(27)24-19/h1-2,7-8,15,18H,3-6,9-14H2,(H,22,26)(H,23,24,27) 753.0;2021.0;653.0;958.0;1685.0;1058.0;1785.0;1466.0;1013.0;1113.0;1213.0;1325.0;1672.0;2285.0;2122.0;753.0;1531.0;1001.0;1631.0;1586.0;1674.0;808.0;1573.0;1226.0;1001.0;448.0;448.0;1201.0;808.0;973.0;1921.0;808.0;1156.0;1877.0 2 55.054:[C]([C][C])[C];57.0699:[C]([C][C])[C];69.0699:[C]([C][C])[C][C];71.0846:[C]([C][C])[C][C];86.0961:[C]([C][C])[C][C][N];95.0189:[c]1[c]c(n[c]n1)[O];95.0492:[c]([c][c][c][c][O])[c];111.044:[C]([C]c([n])[n])C(=[N])[O];112.0756:[C]([C][C])[C][C]N=[C][O];113.0591:[C]([C]c([n])[n])C(=[N])[O];115.0392:[c]1[c][c]c(c([c]1)[n])[c][n];127.0754:[C]([C]c([n])[n])C(=N[C])[O];129.054:[c]1[c][c]c2c([c]1)n[c]n[c]2;131.0696:[c]1[c][c][c]c([c]1)nc([C])[n];133.0503:[c]1[c][c]c(c([c]1)[n])c([n])[O];139.0797:[C]1[C][C][N][C][C]1[C]N=[C][O];147.0651:[c]1[c][c]c2c([c]1)n[c]nc2[O];172.0671:[c]1[c][c]c2c([c]1)nc([C][C])nc2[O];179.1108:[C]1[C][C][N][C]([C][C])[C]1[C]N=C([C])[O];179.1639:[C]1[C][C][C]2[C]([C][C][C]N2[C]1)[C]N=[C];183.0634:[c]1[c][c]c2c([c]1)nc([C][C][C])nc2[O];195.0998:[C]([C])[C][C]N=C([C][C]c([n])n[c][O])[O];207.1956:[C]1[C][C][C]2[C]([C][C][C]N2[C]1)[C]N=[C][C][C];241.1148:[c]1[c][c]c2c([c]1)nc([C][C][C]=N[C][C][C])nc2[O];247.1385:[C]([C][C])[C][C]N=C([C][C]c1n[c]c([c])c(n1)[O])[O];263.1699:[C]1[C][C]N([C][C])[C]([C])[C]1[C]N=C([C][C][c]n[c][O])[O];323.226:[c]1[c][c][c]c([c]1)nc([C][C][C]=N[C][C]2[C][C][C]N3[C][C][C][C][C]23)[n];324.23:[c]1[c][c][c]c([c]1)nc([C][C][C]=N[C][C]2[C][C][C]N3[C][C][C][C][C]23)[n];337.1982:[c]1[c][c]c2c([c]1)nc([C][C][C]=N[C][C]3[C][C][C][N][C]3[C][C][C])nc2[O];338.2003:[c]1[c][c]c2c([c]1)nc([C][C][C]=N[C][C]3[C][C][C][N][C]3[C][C][C])nc2[O];339.2038:[c]1[c][c]c2c([c]1)nc([C][C][C]=N[C][C]3[C][C][C][N][C]3[C][C][C])nc2[O];341.2362:[c]1[c][c][c]c([c]1)nc([C][C]C(=N[C][C]2[C][C][C]N3[C][C][C][C][C]23)[O])[n];343.2377:[c]1[c][c]c([c][c]1)c(n[c][C][C]C(=N[C][C]2[C][C][C]N([C][C])[C]2[C])[O])[O];356.2104:[c]1[c][c]c2c([c]1)nc([C][C]C(=N[C][C]3[C][C][C][N][C]3[C][C][C])[O])nc2[O] 368.221226136 CNP0413811 C21H28N4O2 55.054:[C4H8-H]+;57.0699:[C4H8]+H+;69.0699:[C5H9]+;71.0846:[C5H9+H]+H+;86.0961:[C5H9N+2H]+H+;95.0189:[C4HN2O+H]+H+;95.0492:[C6H5O+H]+H+;111.044:[C4H5N3O]+;112.0756:[C6H10NO]+;113.0591:[C4H5N3O+H]+H+;115.0392:[C7H3N2]+;127.0754:[C5H7N3O+H]+H+;129.054:[C8H3N2+H]+H+;131.0696:[C8H6N2]+H+;133.0503:[C7H5N2O]+;139.0797:[C7H11N2O]+;147.0651:[C8H5N2O+H]+H+;172.0671:[C10H9N2O-H]+;179.1108:[C10H17N2O-2H]+;179.1639:[C11H17N2+H]+H+;183.0634:[C11H7N2O]+;195.0998:[C9H13N3O2]+;207.1956:[C13H21N2+H]+H+;241.1148:[C14H13N3O+H]+H+;247.1385:[C13H16N3O2]+H+;263.1699:[C14H22N3O2-H]+;323.226:[C20H25N4+H]+H+;324.23:[C20H25N4+2H]+H+;337.1982:[C20H24N4O]+H+;338.2003:[C20H24N4O+H]+H+;339.2038:[C20H24N4O+2H]+H+;341.2362:[C20H27N4O+H]+H+;343.2377:[C20H26N3O2+2H]+H+;356.2104:[C20H26N4O2+H]+H+ UHFFFAOYSA AHAIRZAPYGTJAM 360.23991041871017 55.054_48.2;57.0699_31.7;69.0699_55.1;71.0846_23.8;86.0961_18.6;95.0189_65.5;95.0492_16.2;111.044_96.5;112.0756_15.2;113.0591_16.2;115.0392_44.8;127.0754_21.0;129.054_158.5;131.0696_16.5;133.0503_25.5;139.0797_19.6;147.0651_117.1;172.0671_20.0;179.1108_16.5;179.1639_19.3;183.0634_22.0;195.0998_34.4;207.1956_16.5;241.1148_15.5;247.1385_16.5;263.1699_14.5;323.226_230.8;324.23_68.9;337.1982_18.9;338.2003_51.7;339.2038_27.6;341.2362_792.3;343.2377_17.9;356.2104_103.3 34 87 1644 1644_CNP0413811 0.7717564489549531 0.6146689628291108 InChI=1S/C20H32O6/c1-10(8-21)11-7-12-15(2)9-19(24)17(11,4)20(12,25)14(26-19)13-16(3,22)5-6-18(13,15)23/h10-14,21-25H,5-9H2,1-4H3 1044.0;1144.0;1168.0;1056.0;1268.0;1256.0;1492.0;796.0;348.0;448.0;1404.0;1168.0;1492.0;1156.0;1056.0;796.0;1144.0;796.0;1392.0;1404.0;1392.0;1392.0;1044.0;1392.0;1504.0;1492.0;1044.0;1492.0 2 55.054:[C]([C])[C][C];57.0699:[C]([C])[C][C];69.0699:[C]([C])([C])[C][C];71.0846:[C]([C])([C])[C][C];83.0486:[C]([C])([C])[C]([C])[O];87.0439:[C]([C])C([C])([O])[O];95.0492:[C]1[C][C]([C])[C][C]1[O];97.0662:[C]1[C][C]([C])[C][C]1[O];101.06:[C]1[C][C]([C][C]1[O])[O];113.0591:[C]1[C]C([C])([C][C]1[O])[O];115.0392:[C]1([C])[C]([O])O[C][C]1[O];127.0754:[C][C](C([C])([C])[O])[C]([C])[O];129.054:[C]1([C])C([C])([O])O[C][C]1[O];172.0671:[C]1[C]C([C])([C]([C]O[C][O])[C]1[O])[O];195.0998:[C]1[C][C]2[C]([C])[C]C3(C1([C])C2([C]O3)[O])[O];201.1161:[C]([C])([C][O])[C]C1([C])C([C])([O])O[C][C]1[O];211.1022:[C]1[C]C([C])([C]2[C]([C]([C][C]([C])C12[O])[O])[O])[O];225.1107:[C]1[C]C([C])([C]2[C]O[C]([C]C([C])([C])C12[O])[O])[O];237.1106:[C]1[C][C]2C3([C])[C]C4(C1([C])C2([C]([C][C]3[O])O4)[O])[O];241.1148:[C]1[C]C([C])([C]([C]2[C]([C]([C])C([C])([O])O2)[O])[C]1[O])[O];323.226:[C]1[C]C([C])([C]2[C]C3([C]4[C][C]([C][C])C3([C])[C]([C]C4([C])C12[O])[O])[O])[O];324.23:[C]1[C]C([C])([C]2[C]C3([C]4[C][C]([C][C])C3([C])[C]([C]C4([C])C12[O])[O])[O])[O];337.165:[C]1[C]C([C])([C]2[C]3C4([C]5[C][C]([C][C][O])C4([C])C([C][C]5C12[O])([O])O3)[O])[O];337.1982:[C]1[C]C([C])([C]2[C]3C4([C]5[C][C]([C][C])C4([C])C([C]C5([C])C12[O])([O])O3)[O])[O];338.2003:[C]1[C]C([C])([C]2[C]3C4([C]5[C][C]([C][C])C4([C])C([C]C5([C])C12[O])([O])O3)[O])[O];339.2038:[C]1[C]C([C])([C]2[C]C3([C]4[C][C]([C][C][O])C3([C])[C]([C]C4([C])C12[O])[O])[O])[O];341.2362:[C]([C])([C][O])[C]1[C][C]C2([C])[C]C([C]1[C])([O])O[C][C](C([C])([C])[O])C2([C])[O];356.2104:[C]([C])([C][O])[C]1[C][C]2C3([C])[C]C4(C1([C])C2([C]([C]([C]([C])[O])C3([C])[O])O4)[O])[O] 368.219888744 CNP0169071 C20H32O6 55.054:[C4H7]+;57.0699:[C4H7+H]+H+;69.0699:[C5H8]+H+;71.0846:[C5H8+2H]+H+;83.0486:[C5H8O-H]+;87.0439:[C4H6O2]+H+;95.0492:[C6H8O-H]+;97.0662:[C6H8O]+H+;101.06:[C5H7O2+H]+H+;113.0591:[C6H10O2-H]+;115.0392:[C5H6O3]+H+;127.0754:[C7H11O2]+;129.054:[C6H8O3]+H+;172.0671:[C8H12O4]+;195.0998:[C11H15O3]+;201.1161:[C10H16O4]+H+;211.1022:[C11H16O4-H]+;225.1107:[C12H18O4-H]+;237.1106:[C13H17O4]+;241.1148:[C12H18O5-H]+;323.226:[C19H29O4+H]+H+;324.23:[C19H29O4+2H]+H+;337.165:[C18H26O6-H]+;337.1982:[C19H28O5]+H+;338.2003:[C19H28O5+H]+H+;339.2038:[C19H29O5+H]+H+;341.2362:[C19H31O5+H]+H+;356.2104:[C19H30O6+H]+H+ UHFFFAOYSA SHKTYUCWKCFSRV 359.5766080543148 55.054_48.2;57.0699_31.7;69.0699_55.1;71.0846_23.8;83.0486_15.8;87.0439_48.2;95.0492_16.2;97.0662_14.1;101.06_155.0;113.0591_16.2;115.0392_44.8;127.0754_21.0;129.054_158.5;172.0671_20.0;195.0998_34.4;201.1161_13.8;211.1022_14.5;225.1107_32.7;237.1106_18.3;241.1148_15.5;323.226_230.8;324.23_68.9;337.165_14.1;337.1982_18.9;338.2003_51.7;339.2038_27.6;341.2362_792.3;356.2104_103.3 28 87 1644 1644_CNP0169071 0.7914832023011478 0.6048784681668758 InChI=1S/C20H32O6/c1-9-10-7-11(21)12-18-6-4-5-17(2,3)13(18)16(24)20(25,26-8-18)19(12,14(9)22)15(10)23/h9-16,21-25H,4-8H2,1-3H3 796.0;696.0;796.0;1404.0;696.0;1404.0;1504.0;696.0;796.0;796.0;696.0;1392.0;696.0;1504.0;1492.0;1492.0;796.0;1392.0;1392.0;1392.0;1404.0;1392.0;1392.0;1492.0;1392.0;1392.0;1404.0;1492.0;1392.0;1156.0;1492.0;1504.0;1504.0;1504.0;1392.0 2 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55.054_48.2;57.0699_31.7;69.0699_55.1;71.0846_23.8;83.0486_15.8;85.1001_41.3;87.0439_48.2;95.0857_65.5;97.0662_14.1;97.1013_21.0;101.06_155.0;109.101_33.1;111.1162_18.3;113.0591_16.2;115.0392_44.8;121.1022_19.3;127.0754_21.0;129.054_158.5;131.0696_16.5;139.0797_19.6;172.0671_20.0;179.1108_16.5;195.0998_34.4;201.1161_13.8;211.1022_14.5;225.1107_32.7;241.1148_15.5;323.226_230.8;324.23_68.9;337.165_14.1;337.1982_18.9;338.2003_51.7;339.2038_27.6;341.2362_792.3;356.2104_103.3 35 87 1644 1644_CNP0151992 0.788982290976904 0.6002549153193254 InChI=1S/C20H32O6/c1-4-5-6-7-8-9-10-11-12-17(23)20(24)18(25-15(2)21)13-14-19(20)26-16(3)22/h13-14,18-19,24H,4-12H2,1-3H3 796.0;1520.0;348.0;796.0;348.0;796.0;348.0;796.0;808.0;1060.0;908.0;1191.0;1803.0;1903.0;796.0;960.0;796.0;1144.0;1056.0;796.0;1044.0;1308.0;1044.0;1144.0;1244.0;1191.0;708.0;796.0;708.0;808.0;708.0;1144.0;708.0;1144.0;708.0;808.0;708.0 2 55.054:[C]([C])[C][C];57.0699:[C]([C])[C][C];69.0699:[C]([C])[C][C][C];71.0846:[C]([C])[C][C][C];83.0486:[C]([C])[C][C][C]=O;85.1001:[C]([C])[C][C][C][C];87.0439:C([C])(=O)O[C][C];97.0662:[C]([C])[C][C][C][C]=O;97.1013:[C]([C])[C][C][C][C][C];101.06:[C]([C])[C]C([C][O])=O;111.044:[C](=[C][C])[C]OC([C])=O;111.1162:[C]([C])[C][C][C][C][C][C];113.0591:[C]([C])[C][C]C([C][O])=O;115.0392:C([C])(=O)O[C]([C])[C][O];127.0754:[C]([C])[C][C][C]C([C][O])=O;129.054:[C](=[C])[C]([C][O])OC([C])=O;139.0797:[C]([C])[C][C][C][C]C([C][O])=O;155.1794:[C]([C])[C][C][C][C][C][C][C][C][C];169.0476:[C]1=[C][C]C([C]=O)([C]1OC([C])=O)[O];172.0671:[C](=[C][C]OC([C])=O)[C]OC([C])=O;183.0634:[C]1=[C][C]C(C([C])=O)([C]1OC([C])=O)[O];195.0656:[C]([C])C(C1([C][C]=[C][C]1OC([C])=O)[O])=O;197.0793:[C]([C])C(C1([C][C]=[C][C]1OC([C])=O)[O])=O;201.1161:[C]([C])[C][C][C]C([C]([C]OC([C])=O)[O])=O;211.1022:[C]([C])[C]C(C1([C][C]=[C][C]1OC([C])=O)[O])=O;217.0683:C([C])(=O)O[C]C(C([C])=O)([C]OC([C])=O)[O];225.1107:[C]([C])[C][C]C(C1([C][C]=[C][C]1OC([C])=O)[O])=O;237.1106:[C]([C])[C][C][C]C(C1([C][C]=[C][C]1OC([C])=O)[O])=O;241.1148:[C]([C])[C][C]C(C1([C]([C]=[C][C]1OC([C])=O)[O])[O])=O;263.1699:[C]([C])[C][C][C][C][C][C][C][C]C([C][C]([C])OC([C])=O)=O;337.165:[C]([C])[C][C][C][C][C][C][C]C(C1([C]([C]=[C][C]1OC([C])=O)O[C]=O)[O])=O;337.1982:[C]([C])[C][C][C][C][C][C][C]C([C]1[C]([C]=[C][C]1OC([C])=O)OC([C])=O)=O;338.2003:[C]([C])[C][C][C][C][C][C][C]C([C]1[C]([C]=[C][C]1OC([C])=O)OC([C])=O)=O;339.2038:[C]([C])[C][C][C][C][C][C][C]C(C1([C]([C]=[C][C]1OC([C])=O)O[C][C])[O])=O;341.2362:[C]([C])[C][C][C][C][C][C][C][C]C(C([C]O[C][C])([C]([C])OC([C])=O)[O])=O;342.241:[C]([C])[C][C][C][C][C][C][C][C]C(C([C]O[C][C])([C]([C])OC([C])=O)[O])=O;356.2104:[C]([C])[C][C][C][C][C][C][C][C]C(C([C]OC([C])=O)([C]([C])OC([C])=O)[O])=O 368.219888744 CNP0208983 C20H32O6 55.054:[C4H8-H]+;57.0699:[C4H9]+;69.0699:[C5H10-H]+;71.0846:[C5H11]+;83.0486:[C5H8O-H]+;85.1001:[C6H13]+;87.0439:[C4H5O2+H]+H+;97.0662:[C6H10O-H]+;97.1013:[C7H14-H]+;101.06:[C5H7O2+H]+H+;111.044:[C6H7O2]+;111.1162:[C8H16-H]+;113.0591:[C6H9O2]+;115.0392:[C5H6O3]+H+;127.0754:[C7H11O2]+;129.054:[C6H7O3+H]+H+;139.0797:[C8H13O2-2H]+;155.1794:[C11H21+H]+H+;169.0476:[C8H8O4]+H+;172.0671:[C8H10O4+H]+H+;183.0634:[C9H10O4]+H+;195.0656:[C10H12O4-H]+;197.0793:[C10H12O4]+H+;201.1161:[C10H15O4+H]+H+;211.1022:[C11H14O4]+H+;217.0683:[C9H11O6+H]+H+;225.1107:[C12H16O4]+H+;237.1106:[C13H18O4-H]+;241.1148:[C12H16O5]+H+;263.1699:[C16H25O3-2H]+;337.165:[C18H26O6-H]+;337.1982:[C19H27O5+H]+H+;338.2003:[C19H27O5+2H]+H+;339.2038:[C19H29O5+H]+H+;341.2362:[C19H31O5+H]+H+;342.241:[C19H31O5+2H]+H+;356.2104:[C19H31O6]+H+ UHFFFAOYSA KPDNTYDVDDCAHZ 351.14450130201186 55.054_48.2;57.0699_31.7;69.0699_55.1;71.0846_23.8;83.0486_15.8;85.1001_41.3;87.0439_48.2;97.0662_14.1;97.1013_21.0;101.06_155.0;111.044_96.5;111.1162_18.3;113.0591_16.2;115.0392_44.8;127.0754_21.0;129.054_158.5;139.0797_19.6;155.1794_16.2;169.0476_15.5;172.0671_20.0;183.0634_22.0;195.0656_15.8;197.0793_124.0;201.1161_13.8;211.1022_14.5;217.0683_18.3;225.1107_32.7;237.1106_18.3;241.1148_15.5;263.1699_14.5;337.165_14.1;337.1982_18.9;338.2003_51.7;339.2038_27.6;341.2362_792.3;342.241_130.9;356.2104_103.3 37 87 1644 1644_CNP0208983 0.808363044074756 0.5866604168833716 InChI=1S/C21H28N4O2/c1-5-25-15(3)18(14(2)24-25)7-9-21(26)22-11-10-16-13-23-20-8-6-17(27-4)12-19(16)20/h6,8,12-13,23H,5,7,9-11H2,1-4H3,(H,22,26) 1630.0;1673.0;1674.0;1574.0;1224.0;796.0;360.0;460.0;920.0;2348.0;653.0;2448.0;1574.0;2346.0;853.0;1224.0;1774.0;1573.0;1572.0;708.0;1526.0;708.0;908.0;808.0;1369.0;348.0;1073.0;653.0;908.0;908.0;908.0;1784.0;2345.0;448.0 2 55.054:[C][C][c][c];69.0699:[C][C][c][c][C];79.054:[c]([C])c([C])[c][C];81.0696:[c]([C])c([C])[c][C];83.0486:[c][c]c([c])O[C];95.0492:c1([C])[c]c([C])nn1;95.0857:[C][C]c([c][C])[c][C];97.0662:c1([C])[c]c([C])nn1;97.1013:[C][C]c([c][C])[c][C];111.044:[C]([C][c][c][n])N=[C][O];112.0756:[C]([C][c])C(=N[C][C])[O];115.0392:[c]1[c][c][c]c2[c][c]nc12;127.0754:[C]([C][c]c([C])[n])C(=[N])[O];129.054:[c]1[c][c][c]c2c([C])[c]nc12;131.0696:[c]1[c][c][c]c2c([C])[c]nc12;133.0503:[c]1[c]c([c]c2[c][c]nc12)[O];139.0797:[C]([C][c]c([C])[n])C(=N[C])[O];147.0651:[c]1[c]c([c]c2[c][c]nc12)O[C];172.0671:[c]1[c]c([c]c2c([C][C][N])[c]nc12)[O];179.1108:[C]([C]c1c([C])nn([C])c1[C])C(=[N])[O];183.0634:[c]1[c][c][c]c2c([C][C]N=[C][O])[c]nc12;197.0793:[c]1[c][c][c]c2c([C][C]N=C([C])[O])[c]nc12;225.1107:[c]1[c]c([c]c2c([C][C]N=[C][C][C])[c]nc12)O[C];237.1106:[c]1[c]c([c]c2c([C][C]N=[C][C][C][c])[c]nc12)O[C];241.1148:[C]([C][c]c([C])[n])C(=N[C][C]c1[c]nc([c])c1[c])[O];247.1385:[c]1[c]c([c]c2c([C][C]N=C([C][C])[O])[c]nc12)O[C];337.165:[c]1[c]c([c]c2c([C][C]N=C([C][C]c3[c]nn([C])c3[C])[O])[c]nc12)O[C];337.1982:[C]([C])n1c([C])c([C][C]C(=N[C][C]c2[c]nc3[c][c][c][c]c23)[O])c([C])n1;338.2003:[C]([C])n1c([C])c([C][C]C(=N[C][C]c2[c]nc3[c][c][c][c]c23)[O])c([C])n1;339.2038:[C]([C])n1c([C])c([C][C][C]=N[C][C]c2[c]nc3[c][c]c([c]c23)[O])c([C])n1;341.2362:[C]([C])nc([C])c([C][C]C(=N[C][C]c([c])c1[c]c([c][c][c]1)O[C])[O])[c][C];342.241:[C]([C])nc([C])c([C][C]C(=N[C][C]c([c])c1[c]c([c][c][c]1)O[C])[O])[c][C];343.2377:[C]([C])nc([C])c([C][C]C(=N[C][C]c1[c]nc([c])c1[c][c]O[C])[O])[c][C];356.2104:[C]([C])n1c([C])c([C][C]C(=N[C][C]c2[c]nc([c])c2[c][c]O[C])[O])c([C])n1 368.221226136 CNP0304815 C21H28N4O2 55.054:[C4H5+H]+H+;69.0699:[C5H7+H]+H+;79.054:[C6H8-H]+;81.0696:[C6H8]+H+;83.0486:[C5H6O]+H+;95.0492:[C5H6N2]+H+;95.0857:[C7H10]+H+;97.0662:[C5H6N2+2H]+H+;97.1013:[C7H10+2H]+H+;111.044:[C5H7N2O]+;112.0756:[C6H9NO]+H+;115.0392:[C8H4N]+H+;127.0754:[C6H8N2O+2H]+H+;129.054:[C9H6N]+H+;131.0696:[C9H6N+2H]+H+;133.0503:[C8H5NO+H]+H+;139.0797:[C7H10N2O]+H+;147.0651:[C9H8NO]+H+;172.0671:[C10H9N2O-H]+;179.1108:[C9H13N3O]+;183.0634:[C11H9N2O-2H]+;197.0793:[C12H11N2O-2H]+;225.1107:[C14H15N2O-2H]+;237.1106:[C15H15N2O-2H]+;241.1148:[C14H16N3O-H]+;247.1385:[C14H17N2O2+H]+H+;337.165:[C19H22N4O2-H]+;337.1982:[C20H24N4O]+H+;338.2003:[C20H24N4O+H]+H+;339.2038:[C20H24N4O+2H]+H+;341.2362:[C21H27N2O2+H]+H+;342.241:[C21H27N2O2+2H]+H+;343.2377:[C20H27N3O2+H]+H+;356.2104:[C20H27N4O2]+H+ UHFFFAOYSA VZYIRJFULSQUCS 343.19182444437297 55.054_48.2;69.0699_55.1;79.054_18.6;81.0696_41.3;83.0486_15.8;95.0492_16.2;95.0857_65.5;97.0662_14.1;97.1013_21.0;111.044_96.5;112.0756_15.2;115.0392_44.8;127.0754_21.0;129.054_158.5;131.0696_16.5;133.0503_25.5;139.0797_19.6;147.0651_117.1;172.0671_20.0;179.1108_16.5;183.0634_22.0;197.0793_124.0;225.1107_32.7;237.1106_18.3;241.1148_15.5;247.1385_16.5;337.165_14.1;337.1982_18.9;338.2003_51.7;339.2038_27.6;341.2362_792.3;342.241_130.9;343.2377_17.9;356.2104_103.3 34 87 1644 1644_CNP0304815 0.7667368554954329 0.5828332229428205 InChI=1S/C20H32O6/c1-11(21)18(24)7-8-19(25)14-4-3-12-9-13(22)5-6-17(12,2)15(14)16(23)20(19,26)10-18/h3,11,13-16,21-26H,4-10H2,1-2H3 1056.0;1056.0;1256.0;1392.0;1492.0;1392.0;1044.0;796.0;796.0;796.0;696.0;696.0;1520.0;1492.0;1408.0;1392.0;1156.0;796.0;1592.0;796.0;1156.0;1056.0;1256.0;1592.0;1392.0;1156.0;1056.0;1492.0;1044.0;1144.0;1492.0;1392.0;1056.0;1044.0;1244.0;1392.0;1244.0;1144.0;1156.0;1156.0;1044.0;1408.0;1156.0 2 55.054:[C][C][C][C];57.0699:[C][C][C][C];69.0699:[C]([C])[C]([C])[C];79.054:[C][C]=[C][C]([C])[C];81.0696:[C][C]=[C][C]([C])[C];83.0486:[C](=[C])[C][C]([C])[O];87.0439:[C]([C])([C]([C])[O])[O];91.0545:[C]1[C][C][C][C][C]1[C];95.0492:[C]1[C][C]([C][C][C]1)[O];95.0857:[C][C]=C([C])[C]([C])[C];97.0662:[C][C]C([C])([C][C])[O];97.1013:[C][C]=C([C])[C]([C])[C];101.06:[C]([C])(C([C])([C])[O])[O];105.0698:[C]1[C][C][C]C(=[C])[C]1[C];107.0847:[C]1[C][C][C]C(=[C])[C]1[C];109.101:[C]1[C][C][C]C(=[C])[C]1[C];111.1162:[C][C]=C([C])[C]([C])[C][C];115.0392:[C]1[C][C]([C]([C]1[O])[O])[O];119.0857:[C][C]=C1[C][C][C][C][C]1[C];121.1022:[C][C]=C1[C][C][C][C][C]1[C];127.0754:[C]([C][C][O])[C]([C])[C][C][O];129.054:[C]1[C][C]([C][C]([C]1[O])[O])[O];131.0696:[C]1[C][C]([C][C]([C]1[O])[O])[O];133.102:[C]1[C]=C([C])C([C])([C][C])[C][C]1;147.0651:[C]([C])([C]([C][C]([C][O])[O])[O])[O];147.1163:[C]1[C]=C2[C][C][C][C]C2([C])[C][C]1;179.1108:[C]1[C]=C2[C][C]([C][C][C]2[C]([C]1)[C][O])[O];183.0634:[C]1[C][C]([C]C2([C]([C][C]C12[O])[O])[O])[O];195.0998:[C]1[C]=[C]C([C])([C])[C]2[C]1[C]([C]([C]2[O])[O])[O];197.0793:[C]1[C][C]([C]C2([C]([C][C]([C])C12[O])[O])[O])[O];201.1161:[C]1[C][C]([C]C2([C]([C][C]([C])C12[O])[O])[O])[O];211.1022:[C]1[C]C([C]C2([C]([C][C]C12[O])[O])[O])([C][C])[O];225.1107:[C]1[C]C([C]C2([C]([C][C]([C])C12[O])[O])[O])([C][C])[O];237.1106:[C]1[C]=C2[C][C]([C][C][C]2[C]3[C]1[C]([C]([C]3[O])[O])[O])[O];241.1148:[C]([C])[C]1[C][C](C2([C]C([C][C]C12[O])([C][O])[O])[O])[O];247.1385:[C]1[C]=C2[C][C][C][C]C2([C])[C]3[C]1C([C])([C]([C]3[O])[O])[O];263.1699:[C]1[C]=C2[C][C][C][C]C2([C])[C]3[C]1C([C])(C([C])([C]3[O])[O])[O];337.165:[C]1[C]=C2[C][C]([C][C][C]2[C]3[C]1C4([C][C]C([C]C4([C]3[O])[O])([C][O])[O])[O])[O];337.1982:[C]1[C]=C([C])C([C])([C][C])[C]2[C]1C3([C][C]C([C]C3([C]2[O])[O])([C]([C])[O])[O])[O];338.2003:[C]1[C]=C([C])C([C])([C][C])[C]2[C]1C3([C][C]C([C]C3([C]2[O])[O])([C]([C])[O])[O])[O];339.2038:[C]1[C]=C([C])C([C])([C][C])[C]2[C]1C3([C][C]C([C]C3([C]2[O])[O])([C]([C])[O])[O])[O];341.2362:[C]1[C][C]([C]C(=[C])C1([C])[C]([C][C])[C]([C]([C]C([C][C])([C]([C])[O])[O])[O])[O])[O];356.2104:[C]1[C][C]([C]C(=[C])C1([C])[C]2[C]C3([C][C]C([C]C3([C]2[O])[O])([C]([C])[O])[O])[O])[O] 368.219888744 CNP0145236 C20H32O6 55.054:[C4H6]+H+;57.0699:[C4H6+2H]+H+;69.0699:[C5H8]+H+;79.054:[C6H8-H]+;81.0696:[C6H8]+H+;83.0486:[C5H7O]+;87.0439:[C4H8O2-H]+;91.0545:[C7H9-2H]+;95.0492:[C6H8O-H]+;95.0857:[C7H10]+H+;97.0662:[C6H10O-H]+;97.1013:[C7H10+2H]+H+;101.06:[C5H10O2-H]+;105.0698:[C8H10-H]+;107.0847:[C8H10]+H+;109.101:[C8H10+2H]+H+;111.1162:[C8H12+2H]+H+;115.0392:[C5H6O3]+H+;119.0857:[C9H12-H]+;121.1022:[C9H12]+H+;127.0754:[C7H12O2-H]+;129.054:[C6H9O3]+;131.0696:[C6H9O3+H]+H+;133.102:[C10H14-H]+;147.0651:[C6H11O4]+;147.1163:[C11H14]+H+;179.1108:[C11H15O2]+;183.0634:[C9H13O4-2H]+;195.0998:[C11H14O3]+H+;197.0793:[C10H15O4-2H]+;201.1161:[C10H15O4+H]+H+;211.1022:[C11H16O4-H]+;225.1107:[C12H18O4-H]+;237.1106:[C13H17O4]+;241.1148:[C12H18O5-H]+;247.1385:[C15H20O3-H]+;263.1699:[C16H22O3]+H+;337.165:[C18H26O6-H]+;337.1982:[C19H30O5-H]+;338.2003:[C19H30O5]+;339.2038:[C19H30O5]+H+;341.2362:[C19H31O5+H]+H+;356.2104:[C19H30O6+H]+H+ UHFFFAOYSA OLHRMWGUPWKSSC 340.9529454725516 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55.054:[C][C][C][C];57.0699:[C][C][C][C];60.0806:[C]([C])[N][C];69.0699:[C][C][C][C][C];71.0846:[C][C][C][C][C];79.054:[c]1[c][c][c][c][c]1;81.0696:[c]([c])c([c])[C][C];86.0961:[C][C][C]([C][C])[N];87.0439:[C]1[C]O[C][C]1[O];91.0545:[c]1[c][c][c]c([c]1)[C];95.0857:[c]([c])c([c][c])[C][C];101.06:[C]1[C]O[C]([C])[C]1[O];105.0698:[c]1[c][c][c]c([c]1)[C][C];107.0847:[c]1[c][c][c]c([c]1)[C][C];112.0756:[C]([C])N([C])[C][C]O[C];113.0591:[C]1[C][C]([C][C][C]1F)[N];116.0698:[C]1([C]O[C]([C])[C]1[O])[N];119.0857:[C]([C][N][C])([C][O])O[C];127.0754:[C]1[C][C]([C][C][C]1F)[N][C];131.0696:[c]1[c][c][c]c([c]1)[C][C][N][C];133.102:[C]([C]N([C])[C])([C][O])O[C];147.1163:[c]1[c][c][c]c([c]1)[C][C]N([C])[C];161.1326:[C]1([C]O[C]([C]N([C])[C])[C]1[O])[N];179.1108:[C]1[C][C]([C][C]C1(F)F)[N][C][C][O];195.0998:[C]([C][C][N][C]1[C]O[C][C]1[O])[C](F)F;201.1161:[C]1[C][C]([C][C][C]1F)[N][C]2[C]O[C][C]2[O];247.1385:[C]1[C][C]([C][C]C1(F)F)[N][C]2[C]O[C]([C][N])[C]2[O];263.1699:[C]1[C][C]([C][C]C1(F)F)[N][C]2[C]O[C]([C][N][C])[C]2[O];307.248:[c]([c])c([c][c])[C][C]N([C])[C][C]1[C]([C]([C]O1)[N][C]([C][C])[C][C])[O];308.2502:[c]([c])c([c][c])[C][C]N([C])[C][C]1[C]([C]([C]O1)[N][C]([C][C])[C][C])[O];323.226:[c]1[c][c][c]c([c]1)[C][C]N([C])[C][C]2[C]([C]([C]O2)[N][C][C][C][C]F)[O];324.23:[c]1[c][c][c]c([c]1)[C][C]N([C])[C][C]2[C]([C]([C]O2)[N][C][C][C][C]F)[O];337.165:[c]1[c][c][c]c([c]1)[C][C][N][C][C]2[C]([C]([C]O2)[N][C][C][C]C([C])(F)F)[O];337.1982:[c]1[c][c][c]c([c]1)[C][C][N][C][C]2[C][C]([C]O2)[N][C]3[C][C]C([C][C]3)(F)F;341.2362:[c]1[c][c][c]c([c]1)[C][C]N([C])[C][C][C]([C]([C])[N][C][C][C]C([C])(F)F)[O];342.241:[c]([c])c([c][c])[C][C]N([C])[C][C][C]([C]([C])[N][C]1[C][C]C([C][C]1)(F)F)[O] 368.22753463999993 CNP0045111 C20H30F2N2O2 55.054:[C4H7]+;57.0699:[C4H7+H]+H+;60.0806:[C3H7N+2H]+H+;69.0699:[C5H9]+;71.0846:[C5H9+H]+H+;79.054:[C6H5+H]+H+;81.0696:[C6H7+H]+H+;86.0961:[C5H10N+H]+H+;87.0439:[C4H6O2]+H+;91.0545:[C7H7]+;95.0857:[C7H8+2H]+H+;101.06:[C5H8O2]+H+;105.0698:[C8H9]+;107.0847:[C8H9+H]+H+;112.0756:[C6H12NO-2H]+;113.0591:[C6H10FN-2H]+;116.0698:[C5H9NO2]+H+;119.0857:[C5H10NO2+2H]+H+;127.0754:[C7H11FN-H]+;131.0696:[C9H11N-2H]+;133.102:[C6H12NO2+2H]+H+;147.1163:[C10H14N-H]+;161.1326:[C7H14N2O2+2H]+H+;179.1108:[C8H13F2NO+H]+H+;195.0998:[C8H12F2NO2+2H]+H+;201.1161:[C10H16FNO2]+;247.1385:[C11H18F2N2O2-H]+;263.1699:[C12H21F2N2O2]+;307.248:[C18H29N2O2+H]+H+;308.2502:[C18H29N2O2+2H]+H+;323.226:[C18H26FN2O2+H]+H+;324.23:[C18H26FN2O2+2H]+H+;337.165:[C18H25F2N2O2-2H]+;337.1982:[C19H25F2N2O+H]+H+;341.2362:[C19H28F2N2O+2H]+H+;342.241:[C19H29F2N2O+2H]+H+ UHFFFAOYSA GLDCCLFEHIIQPE 326.52467700461824 55.054_48.2;57.0699_31.7;60.0806_27.6;69.0699_55.1;71.0846_23.8;79.054_18.6;81.0696_41.3;86.0961_18.6;87.0439_48.2;91.0545_19.3;95.0857_65.5;101.06_155.0;105.0698_13.8;107.0847_14.1;112.0756_15.2;113.0591_16.2;116.0698_19.3;119.0857_20.3;127.0754_21.0;131.0696_16.5;133.102_22.7;147.1163_32.4;161.1326_21.0;179.1108_16.5;195.0998_34.4;201.1161_13.8;247.1385_16.5;263.1699_14.5;307.248_82.7;308.2502_13.8;323.226_230.8;324.23_68.9;337.165_14.1;337.1982_18.9;341.2362_792.3;342.241_130.9 36 87 1644 1644_CNP0045111 0.7463469582212984 0.5467908824211591 InChI=1S/C20H32O6/c1-9-10-5-6-11-15(23)19(10,8-18(11,4)25)7-12(21)20(26)13(9)14(22)16(24)17(20,2)3/h10-16,21-26H,1,5-8H2,2-4H3 1156.0;1492.0;1144.0;1492.0;1392.0;1156.0;796.0;796.0;696.0;1044.0;696.0;1492.0;1492.0;1392.0;712.0;796.0;1492.0;1392.0;1156.0;1044.0;1144.0;1392.0;1044.0;1144.0;796.0;1244.0;1156.0;1244.0;696.0;1592.0;1492.0;1492.0;1156.0 2 55.054:[C]([C])([C])[C];69.0699:[C][C][C][C]=[C];79.054:[C][C][C]C(=[C])[C];81.0696:[C][C][C]C(=[C])[C];83.0486:[C]([C])([C]([C])[C])[O];87.0439:[C]([C][O])([C][C])[O];95.0492:C(=[C])([C][C])[C][C][O];97.0662:C(=[C])([C][C])[C][C][O];101.06:[C]([C][O])([C]([C])[C])[O];111.044:C(=[C])([C])[C][C]([C][O])[O];113.0591:[C]1([C]C([C])([C][C]1)[O])[O];127.0754:[C]1[C][C](C([C])([C])[C]1[O])[O];129.054:[C]1([C][C]([C]([C])[C]1[O])[O])[O];131.0696:[C]1([C][C]([C]([C])[C]1[O])[O])[O];133.0503:[C]([C][C]([C][O])[O])([C][O])[O];139.0797:[C]1[C][C][C]2[C][C]([C]1[C]2[O])[O];172.0671:[C]([C])(C1([C][C]([C]([C]1[C])[O])[O])[O])[O];179.1108:[C]1[C][C]([C]=[C])[C]2[C]C([C])([C]1[C]2[O])[O];183.0634:[C](=[C])[C]1[C]([C]([C]([C])C1([C][O])[O])[O])[O];195.0998:[C](=[C])[C]1[C]([C](C([C])([C])C1([C][C])[O])[O])[O];197.0793:[C](=[C])[C]1[C]([C]([C]([C])C1([C]([C])[O])[O])[O])[O];201.1161:[C](=[C])[C]1[C]([C](C([C])([C])C1([C][O])[O])[O])[O];211.1022:C(=[C])([C])[C]1[C]([C](C([C])([C])C1([C][O])[O])[O])[O];225.1107:[C](=[C])[C]1[C]([C](C([C])([C])C1([C]([C][C])[O])[O])[O])[O];237.1106:C1(=[C])[C]C2([C][C]([C]([C]1)[O])[O])[C]C([C])([C][C]2[O])[O];247.1385:[C]1[C][C]2C(=[C])[C][C]([C][C]C32[C]C([C])([C]1[C]3[O])[O])[O];263.1699:[C]1[C][C]2C(=[C])[C]C([C]([C]C2([C])[C]([C]1)[O])[O])([C]([C])[C])[O];337.165:[C]1[C][C]2C(=[C])[C]3[C]([C]([C]C3([C]([C]C42[C]C([C])([C]1[C]4[O])[O])[O])[O])[O])[O];337.1982:[C]1[C][C](C(=[C])[C]2[C]([C](C([C])([C])[C]2[O])[O])[O])C3([C])[C]C([C])([C]1[C]3[O])[O];338.2003:[C]1[C][C](C(=[C])[C]2[C]([C](C([C])([C])[C]2[O])[O])[O])C3([C])[C]C([C])([C]1[C]3[O])[O];339.2038:[C]1[C][C](C(=[C])[C]2[C]([C](C([C])([C])[C]2[O])[O])[O])C3([C])[C]C([C])([C]1[C]3[O])[O];341.2362:C(=[C])([C]([C])C1([C][C][O])[C]C([C])([C]([C])[C]1[O])[O])[C][C]([C]([C]([C])[C])[O])[O];356.2104:[C]1[C][C]2[C][C]3[C]([C](C([C])([C])C3([C]([C]C42[C]C([C])([C]1[C]4[O])[O])[O])[O])[O])[O] 368.219888744 CNP0242420 C20H32O6 55.054:[C4H5+H]+H+;69.0699:[C5H7+H]+H+;79.054:[C6H8-H]+;81.0696:[C6H8]+H+;83.0486:[C5H8O-H]+;87.0439:[C4H7O2]+;95.0492:[C6H8O-H]+;97.0662:[C6H8O]+H+;101.06:[C5H10O2-H]+;111.044:[C6H8O2-H]+;113.0591:[C6H9O2]+;127.0754:[C7H9O2+H]+H+;129.054:[C6H9O3]+;131.0696:[C6H9O3+H]+H+;133.0503:[C5H8O4]+H+;139.0797:[C8H11O2]+;172.0671:[C8H13O4-H]+;179.1108:[C11H16O2-H]+;183.0634:[C9H13O4-2H]+;195.0998:[C11H16O3-H]+;197.0793:[C10H15O4-2H]+;201.1161:[C10H16O4]+H+;211.1022:[C11H17O4-2H]+;225.1107:[C12H18O4-H]+;237.1106:[C13H18O4-H]+;247.1385:[C15H20O3-H]+;263.1699:[C16H24O3-H]+;337.165:[C18H26O6-H]+;337.1982:[C19H30O5-H]+;338.2003:[C19H30O5]+;339.2038:[C19H30O5]+H+;341.2362:[C19H31O5+H]+H+;356.2104:[C19H30O6+H]+H+ UHFFFAOYSA NXHMKIIWANFGSS 319.8684539253174 55.054_48.2;69.0699_55.1;79.054_18.6;81.0696_41.3;83.0486_15.8;87.0439_48.2;95.0492_16.2;97.0662_14.1;101.06_155.0;111.044_96.5;113.0591_16.2;127.0754_21.0;129.054_158.5;131.0696_16.5;133.0503_25.5;139.0797_19.6;172.0671_20.0;179.1108_16.5;183.0634_22.0;195.0998_34.4;197.0793_124.0;201.1161_13.8;211.1022_14.5;225.1107_32.7;237.1106_18.3;247.1385_16.5;263.1699_14.5;337.165_14.1;337.1982_18.9;338.2003_51.7;339.2038_27.6;341.2362_792.3;356.2104_103.3 33 87 1644 1644_CNP0242420 0.7576259114226948 0.5463215194387009 InChI=1S/C20H32O6/c1-9-7-18-8-12(21)20(26)13(14(22)15(23)17(20,3)4)10(2)11(18)5-6-19(9,25)16(18)24/h9,11-16,21-26H,2,5-8H2,1,3-4H3 1156.0;1492.0;1392.0;1492.0;1392.0;1156.0;796.0;796.0;696.0;1044.0;696.0;1492.0;1492.0;1392.0;712.0;796.0;1492.0;1392.0;1156.0;1044.0;1144.0;1392.0;1044.0;1144.0;796.0;1244.0;1156.0;1244.0;696.0;1592.0;1492.0;1592.0;1156.0 2 55.054:[C]([C])([C])[C];69.0699:[C]([C])[C][C][C];79.054:[C][C][C]C(=[C])[C];81.0696:[C][C][C]C(=[C])[C];83.0486:[C]([C])([C]([C])[C])[O];87.0439:[C]([C][O])([C][C])[O];95.0492:C(=[C])([C][C])[C][C][O];97.0662:C(=[C])([C][C])[C][C][O];101.06:[C]([C][O])([C]([C])[C])[O];111.044:C(=[C])([C])[C][C]([C][O])[O];113.0591:[C]([C])[C]([C]([C][C])[O])[O];127.0754:[C]1[C][C](C([C])([C])[C]1[O])[O];129.054:[C]1([C][C]([C]([C])[C]1[O])[O])[O];131.0696:[C]1([C][C]([C]([C])[C]1[O])[O])[O];133.0503:[C]([C][C]([C][O])[O])([C][O])[O];139.0797:[C]1[C][C][C]2[C][C]C1([C]2[O])[O];172.0671:[C]([C])(C1([C][C]([C]([C]1[C])[O])[O])[O])[O];179.1108:[C]1[C][C]([C]=[C])[C]2[C][C]([C])C1([C]2[O])[O];183.0634:[C](=[C])[C]1[C]([C]([C]([C])C1([C][O])[O])[O])[O];195.0998:[C](=[C])[C]1[C]([C](C([C])([C])C1([C][C])[O])[O])[O];197.0793:[C](=[C])[C]1[C]([C]([C]([C])C1([C]([C])[O])[O])[O])[O];201.1161:[C](=[C])[C]1[C]([C](C([C])([C])C1([C][O])[O])[O])[O];211.1022:C(=[C])([C])[C]1[C]([C](C([C])([C])C1([C][O])[O])[O])[O];225.1107:[C](=[C])[C]1[C]([C](C([C])([C])C1([C]([C][C])[O])[O])[O])[O];237.1106:C1(=[C])[C][C][C][C](C2([C]1[C]([C](C2([C])[C])[O])[O])[O])[O];247.1385:[C]1[C][C]2C(=[C])[C][C]([C][C]C32[C][C]([C])C1([C]3[O])[O])[O];263.1699:[C]1[C][C](C(=[C])[C][C]([C]([C])[C])[O])[C]2[C][C]([C])C1([C]2[O])[O];337.165:[C]1[C][C]2C(=[C])[C]3[C]([C]([C]([C])C3([C]([C]C42[C][C]C1([C]4[O])[O])[O])[O])[O])[O];337.1982:[C]1[C][C](C(=[C])[C]2[C]([C](C([C])([C])[C]2[O])[O])[O])C3([C][C]([C])C1([C]3[O])[O])[C];338.2003:[C]1[C][C](C(=[C])[C]2[C]([C](C([C])([C])[C]2[O])[O])[O])C3([C][C]([C])C1([C]3[O])[O])[C];339.2038:[C]1[C][C](C(=[C])[C]2[C]([C](C([C])([C])[C]2[O])[O])[O])C3([C][C]([C])C1([C]3[O])[O])[C];341.2362:[C]1([C])[C]C([C][C][O])([C]([C])C(=[C])[C][C]([C]([C]([C])[C])[O])[O])[C](C1([C])[O])[O];356.2104:[C]1[C][C]2[C][C]3[C]([C](C([C])([C])C3([C]([C]C42[C][C]([C])C1([C]4[O])[O])[O])[O])[O])[O] 368.219888744 CNP0171736 C20H32O6 55.054:[C4H5+H]+H+;69.0699:[C5H8]+H+;79.054:[C6H8-H]+;81.0696:[C6H8]+H+;83.0486:[C5H8O-H]+;87.0439:[C4H7O2]+;95.0492:[C6H8O-H]+;97.0662:[C6H8O]+H+;101.06:[C5H10O2-H]+;111.044:[C6H8O2-H]+;113.0591:[C6H9O2]+;127.0754:[C7H9O2+H]+H+;129.054:[C6H9O3]+;131.0696:[C6H9O3+H]+H+;133.0503:[C5H8O4]+H+;139.0797:[C8H11O2]+;172.0671:[C8H13O4-H]+;179.1108:[C11H16O2-H]+;183.0634:[C9H13O4-2H]+;195.0998:[C11H16O3-H]+;197.0793:[C10H15O4-2H]+;201.1161:[C10H16O4]+H+;211.1022:[C11H17O4-2H]+;225.1107:[C12H18O4-H]+;237.1106:[C13H19O4-2H]+;247.1385:[C15H20O3-H]+;263.1699:[C16H24O3-H]+;337.165:[C18H26O6-H]+;337.1982:[C19H30O5-H]+;338.2003:[C19H30O5]+;339.2038:[C19H30O5]+H+;341.2362:[C19H31O5+H]+H+;356.2104:[C19H30O6+H]+H+ UHFFFAOYSA SHJPEVHCZVXORT 319.5938801963922 55.054_48.2;69.0699_55.1;79.054_18.6;81.0696_41.3;83.0486_15.8;87.0439_48.2;95.0492_16.2;97.0662_14.1;101.06_155.0;111.044_96.5;113.0591_16.2;127.0754_21.0;129.054_158.5;131.0696_16.5;133.0503_25.5;139.0797_19.6;172.0671_20.0;179.1108_16.5;183.0634_22.0;195.0998_34.4;197.0793_124.0;201.1161_13.8;211.1022_14.5;225.1107_32.7;237.1106_18.3;247.1385_16.5;263.1699_14.5;337.165_14.1;337.1982_18.9;338.2003_51.7;339.2038_27.6;341.2362_792.3;356.2104_103.3 33 87 1644 1644_CNP0171736 0.7573992385866476 0.5442160889870995 InChI=1S/C20H32O6/c1-12(21)24-8-7-20(6)11-17(25-13(2)22)18(26-14(3)23)15-9-19(4,5)10-16(15)20/h15-18H,7-11H2,1-6H3 796.0;1291.0;696.0;796.0;696.0;1244.0;1044.0;1256.0;796.0;1144.0;1091.0;348.0;1091.0;1191.0;1639.0;796.0;1539.0;796.0;696.0;1144.0;1256.0;1056.0;1244.0;1156.0;796.0;1056.0;1244.0;796.0;1439.0;1639.0;1256.0;1056.0;1492.0;1044.0;1256.0;1244.0;1256.0;1244.0;696.0;1044.0;1044.0;1244.0 2 55.054:[C]([C])([C])[C];57.0699:[C]([C])([C])[C];69.0699:C([C])([C])([C])[C];71.0846:C([C])([C])([C])[C];79.054:[C]1[C][C]([C])[C][C]1;81.0696:[C]1[C][C]([C])[C][C]1;83.0486:[C]([C][C]([C])[C])[O];85.1001:[C][C]C([C])([C])[C];87.0439:[C]([C])OC([C])=O;95.0857:[C]1[C]C([C])([C])[C][C]1;97.0662:[C]([C][C][C])O[C][C];97.1013:[C]1[C]C([C])([C])[C][C]1;101.06:[C]([C][C][C])O[C]=O;107.0847:[C]1([C]C([C])([C])[C][C]1)[C];109.101:[C]1([C]C([C])([C])[C][C]1)[C];111.044:[C]([C][C]([C])[C])O[C]=O;111.1162:[C]1([C]C([C])([C])[C][C]1)[C];113.0591:[C]([C][C][C])OC([C])=O;115.0392:C([C])(=O)O[C][C]([C])[O];121.1022:[C]1[C]C([C])([C])[C][C]1[C][C];127.0754:[C]([C][C]([C])[C])OC([C])=O;129.054:[C]([C])O[C][C]OC([C])=O;131.0696:[C]([C])O[C][C]OC([C])=O;139.0797:[C][C][C]([C])[C][C]OC([C])=O;165.1607:[C][C]C([C])([C])[C]1[C]C([C])([C])[C][C]1;169.0476:C([C])(=O)O[C][C]([C][C])OC([C])=O;172.0671:C([C])(=O)O[C][C]([C][C])OC([C])=O;179.1108:C([C])(=O)O[C]([C]1[C]C([C])([C])[C][C]1)[C];183.0634:[C]([C][C]([C])[C][C]OC([C])=O)O[C]=O;195.0998:C([C])(=O)O[C]([C]1[C]C([C])([C])[C][C]1)[C][O];197.0793:C([C])(=O)O[C]([C][C]([C])[C])[C]OC([C])=O;201.1161:[C]([C][C]([C])[C][C]OC([C])=O)OC([C])=O;211.1022:C([C])(=O)O[C]1[C][C]([C])[C][C][C]1OC([C])=O;225.1107:C([C])(=O)O[C]1[C]C([C])([C])[C][C][C]1OC([C])=O;237.1106:C([C])(=O)O[C]1[C]C([C])([C])[C]([C])[C][C]1OC([C])=O;263.1699:[C]([C])O[C]1[C][C]([C])[C]2[C]C([C])([C])[C][C]2[C]1OC([C])=O;337.165:[C]([C]C1([C])[C][C]([C]([C]2[C]C([C])([C])[C][C]21)OC([C])=O)O[C]=O)O[C]=O;337.1982:[C]([C]C1([C])[C][C]([C]([C]2[C]C([C])([C])[C][C]21)OC([C])=O)OC([C])=O)O[C];338.2003:[C]([C]C1([C])[C][C]([C]([C]2[C]C([C])([C])[C][C]21)OC([C])=O)OC([C])=O)O[C];339.2038:[C]([C]C1([C])[C][C]([C]([C]2[C]C([C])([C])[C][C]21)OC([C])=O)OC([C])=O)O[C];341.2362:[C]([C]C1([C])[C][C]([C]([C][C]1[C][C]([C])[C])OC([C])=O)OC([C])=O)O[C][C];356.2104:[C]([C]C1([C])[C][C]([C]([C][C]1[C][C]([C])[C])OC([C])=O)OC([C])=O)OC([C])=O 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368.219888744 CNP0172865 C20H32O6 55.054:[C4H6]+H+;57.0699:[C4H6+2H]+H+;69.0699:[C5H8]+H+;71.0846:[C5H8+2H]+H+;79.054:[C6H8-H]+;81.0696:[C6H8]+H+;83.0486:[C5H7O]+;87.0439:[C4H7O2]+;95.0492:[C6H8O-H]+;95.0857:[C7H10]+H+;97.0662:[C6H8O]+H+;101.06:[C5H9O2]+;111.044:[C6H9O2-2H]+;113.0591:[C6H9O2]+;115.0392:[C5H8O3-H]+;127.0754:[C7H12O2-H]+;129.054:[C6H10O3-H]+;131.0696:[C6H11O3]+;139.0797:[C8H11O2]+;172.0671:[C8H13O4-H]+;179.1108:[C11H16O2-H]+;195.0998:[C11H15O3]+;197.0793:[C10H15O4-2H]+;201.1161:[C10H15O4+H]+H+;211.1022:[C11H16O4-H]+;225.1107:[C12H17O4]+;237.1106:[C13H19O4-2H]+;263.1699:[C16H24O3-H]+;337.165:[C18H26O6-H]+;337.1982:[C19H30O5-H]+;338.2003:[C19H30O5]+;339.2038:[C19H30O5]+H+;341.2362:[C19H31O5+H]+H+;356.2104:[C19H30O6+H]+H+ UHFFFAOYSA SGKHELIEPNTHJY 311.71574142070307 55.054_48.2;57.0699_31.7;69.0699_55.1;71.0846_23.8;79.054_18.6;81.0696_41.3;83.0486_15.8;87.0439_48.2;95.0492_16.2;95.0857_65.5;97.0662_14.1;101.06_155.0;111.044_96.5;113.0591_16.2;115.0392_44.8;127.0754_21.0;129.054_158.5;131.0696_16.5;139.0797_19.6;172.0671_20.0;179.1108_16.5;195.0998_34.4;197.0793_124.0;201.1161_13.8;211.1022_14.5;225.1107_32.7;237.1106_18.3;263.1699_14.5;337.165_14.1;337.1982_18.9;338.2003_51.7;339.2038_27.6;341.2362_792.3;356.2104_103.3 34 87 1644 1644_CNP0172865 0.7508954843270867 0.5257496458686999 InChI=1S/C20H32O6/c21-16-9-5-7-12-17(22)11-6-3-1-2-4-8-13-18(23)19(24)14-10-15-20(25)26/h1-4,6,8,11,13,17-19,21-24H,5,7,9-10,12,14-16H2,(H,25,26) 708.0;696.0;696.0;348.0;708.0;448.0;908.0;696.0;896.0;696.0;348.0;448.0;348.0;960.0;796.0;696.0;696.0;696.0;896.0;796.0;696.0;696.0;708.0;808.0;696.0;348.0;448.0;696.0;696.0;448.0;712.0;348.0;712.0;896.0 2 55.054:[C][C][C][C];57.0699:[C]([C][C])[C];69.0699:[C]([C][C][C])[C];71.0846:[C]([C][C][C])[C];79.054:[C]([C]=[C])=[C][C]=[C];81.0696:[C]([C]=[C])=[C][C]=[C];83.0486:[C](=[C])[C]=[C][C][O];87.0439:[C][C][C]C(=O)[O];91.0545:[C]([C]=[C][C])=[C][C]=[C];95.0492:[C](=[C])[C]=[C][C]([C])[O];97.0662:[C](=[C])[C]=[C][C]([C])[O];101.06:[C](=[C])[C]([C]([C])[O])[O];105.0698:[C]([C]=[C][C]=[C])=[C][C]=[C];107.0847:[C]([C]=[C][C]=[C])=[C][C]=[C];111.044:[C](=[C])[C]=[C][C]([C][O])[O];113.0591:[C](=[C])[C]=[C][C]([C][O])[O];127.0754:[C](=[C])[C]=[C][C]([C]([C])[O])[O];129.054:[C]([C][C]C(=O)[O])[C]([C])[O];131.0696:[C]([C][C]C(=O)[O])[C]([C])[O];139.0797:[C]([C]=[C])=[C][C]=[C][C]([C][O])[O];147.0651:[C]([C][C]C(=O)[O])[C]([C][O])[O];172.0671:[C](=[C])[C]([C]([C][C][C]C(=O)[O])[O])[O];179.1108:[C]([C]=[C])=[C][C]=[C][C]([C]([C][C][C])[O])[O];195.0998:[C]([C]=[C][C]=[C][C][O])=[C][C]=[C][C]([C][O])[O];201.1161:[C](=[C])[C]=[C][C]([C]([C][C][C]C(=O)[O])[O])[O];211.1022:[C]([C])=[C][C]=[C][C]([C]([C][C][C]C(=O)[O])[O])[O];225.1107:[C]([C]=[C])=[C][C]=[C][C]([C]([C][C][C]C(=O)[O])[O])[O];237.1106:[C]([C]=[C][C])=[C][C]=[C][C]([C]([C][C][C]C(=O)[O])[O])[O];247.1385:[C]([C]=[C][C]=[C][C]([C])[O])=[C][C]=[C][C]([C]([C][C][C])[O])[O];263.1699:[C]([C]=[C][C]=[C][C]([C][C])[O])=[C][C]=[C][C]([C]([C][C][C])[O])[O];323.226:[C]([C]=[C][C]=[C][C]([C][C][C][C][C][O])[O])=[C][C]=[C][C]([C]([C][C][C])[O])[O];324.23:[C]([C]=[C][C]=[C][C]([C][C][C][C][C][O])[O])=[C][C]=[C][C]([C]([C][C][C])[O])[O];337.1982:[C]([C]=[C][C]=[C][C]([C][C][C][C])[O])=[C][C]=[C][C]([C]([C][C][C]C(=O)[O])[O])[O];338.2003:[C]([C]=[C][C]=[C][C]([C][C][C][C])[O])=[C][C]=[C][C]([C]([C][C][C]C(=O)[O])[O])[O] 368.219888744 CNP0082164 C20H32O6 55.054:[C4H7]+;57.0699:[C4H8]+H+;69.0699:[C5H8]+H+;71.0846:[C5H8+2H]+H+;79.054:[C6H6]+H+;81.0696:[C6H6+2H]+H+;83.0486:[C5H6O]+H+;87.0439:[C4H7O2]+;91.0545:[C7H7]+;95.0492:[C6H8O-H]+;97.0662:[C6H8O]+H+;101.06:[C5H8O2]+H+;105.0698:[C8H8]+H+;107.0847:[C8H8+2H]+H+;111.044:[C6H8O2-H]+;113.0591:[C6H8O2]+H+;127.0754:[C7H10O2]+H+;129.054:[C6H9O3]+;131.0696:[C6H9O3+H]+H+;139.0797:[C8H10O2]+H+;147.0651:[C6H11O4]+;172.0671:[C8H13O4-H]+;179.1108:[C11H15O2]+;195.0998:[C11H14O3]+H+;201.1161:[C10H15O4+H]+H+;211.1022:[C11H16O4-H]+;225.1107:[C12H17O4]+;237.1106:[C13H18O4-H]+;247.1385:[C15H21O3-2H]+;263.1699:[C16H23O3]+;323.226:[C19H30O4]+H+;324.23:[C19H30O4+H]+H+;337.1982:[C19H28O5]+H+;338.2003:[C19H28O5+H]+H+ UHFFFAOYSA JGHYLPPTOXKEKH 307.5594926366616 55.054_48.2;57.0699_31.7;69.0699_55.1;71.0846_23.8;79.054_18.6;81.0696_41.3;83.0486_15.8;87.0439_48.2;91.0545_19.3;95.0492_16.2;97.0662_14.1;101.06_155.0;105.0698_13.8;107.0847_14.1;111.044_96.5;113.0591_16.2;127.0754_21.0;129.054_158.5;131.0696_16.5;139.0797_19.6;147.0651_117.1;172.0671_20.0;179.1108_16.5;195.0998_34.4;201.1161_13.8;211.1022_14.5;225.1107_32.7;237.1106_18.3;247.1385_16.5;263.1699_14.5;323.226_230.8;324.23_68.9;337.1982_18.9;338.2003_51.7 34 87 1644 1644_CNP0082164 0.7431645323066192 0.5136735224200014 InChI=1S/C20H32O6/c1-9-11(21)6-7-19(5)14(9)16(24)20(26)8-12(22)10(2)13(18(20,3)4)15(23)17(19)25/h11-12,14-17,21-26H,1,6-8H2,2-5H3 1492.0;1256.0;1492.0;1256.0;1592.0;1492.0;1392.0;796.0;796.0;796.0;696.0;1392.0;696.0;1492.0;1492.0;1392.0;1392.0;712.0;1592.0;1392.0;1056.0;1156.0;1492.0;1392.0;1492.0;1392.0;1392.0;1492.0;1044.0;1392.0;1056.0;1244.0;1144.0;1056.0 2 55.054:[C](=[C])[C][C];57.0699:[C]([C])[C][C];69.0699:[C][C][C][C]=[C];71.0846:[C]([C])[C]([C])[C];79.054:[C](=[C])[C][C]([C])[C];81.0696:[C](=[C])[C][C]([C])[C];83.0486:[C][C][C]([C]=[C])[O];87.0439:[C]([C])([C]([C])[O])[O];95.0492:[C](=[C])[C]([C][O])[C][C];95.0857:[C]([C])[C]([C])[C][C]=[C];97.0662:[C](=[C])[C]([C][O])[C][C];97.1013:[C]([C])[C]([C])[C][C]=[C];101.06:[C]([C][O])([C]([C])[C])[O];105.0698:[C]1[C][C]C(=[C])[C][C]1[C];107.0847:[C]1[C][C]C(=[C])[C][C]1[C];111.044:[C](=[C])[C][C]([C]([C])[O])[O];113.0591:C(=[C])([C]([C])[O])[C][C][O];115.0392:[C]([C][C]([C]([C])[O])[O])[O];127.0754:C(=[C])([C][O])[C]([C][O])[C][C];129.054:C([C])([C][O])=[C][C]([C][O])[O];131.0696:C([C])([C][O])=[C][C]([C][O])[O];139.0797:[C]1([C][C](C([C])([C])[C]=[C]1)[O])[O];172.0671:C(=[C])([C][O])[C][C]([C]([C][C][O])[O])[O];195.0998:[C]1[C][C]C(=[C])[C]([C][O])C1([C])[C]([C][O])[O];197.0793:[C]1([C]C([C][O])(C([C])([C])C(=[C]1)[C][O])[O])[O];201.1161:[C]1([C]C([C][O])(C([C])([C])C(=[C]1)[C][O])[O])[O];225.1107:C=1([C])[C][C]C([C][O])(C([C])([C])C1[C]([C][O])[O])[O];263.1699:[C](=[C])[C]([C](C1([C][C](C([C])=[C]C1([C])[C])[O])[O])[O])[C]([C])[C];337.165:[C]1[C][C](C(=[C])[C]2[C](C3([C][C]([C]=C([C]([C](C12[C])[O])[O])[C]3[C])[O])[O])[O])[O];337.1982:[C]([C])C1([C])[C]([C]=[C])[C](C2([C][C](C([C])=C([C]([C]1[O])[O])C2([C])[C])[O])[O])[O];338.2003:[C]([C])C1([C])[C]([C]=[C])[C](C2([C][C](C([C])=C([C]([C]1[O])[O])C2([C])[C])[O])[O])[O];339.2038:[C]([C])C1([C])[C]([C]=[C])[C](C2([C][C](C([C])=C([C]([C]1[O])[O])C2([C])[C])[O])[O])[O];341.2362:C(=[C])([C]([C])[O])[C]([C][O])C([C])([C])[C]([C](C(=C([C])[C]([C])[O])[C]([C])[C])[O])[O];356.2104:[C]1[C][C]([C][C]2[C](C3([C][C](C([C])=C([C]([C](C12[C])[O])[O])C3([C])[C])[O])[O])[O])[O] 368.219888744 CNP0421239 C20H32O6 55.054:[C4H4+2H]+H+;57.0699:[C4H7+H]+H+;69.0699:[C5H6+2H]+H+;71.0846:[C5H8+2H]+H+;79.054:[C6H8-H]+;81.0696:[C6H8]+H+;83.0486:[C5H8O-H]+;87.0439:[C4H6O2]+H+;95.0492:[C6H8O-H]+;95.0857:[C7H10]+H+;97.0662:[C6H8O]+H+;97.1013:[C7H10+2H]+H+;101.06:[C5H9O2]+;105.0698:[C8H9]+;107.0847:[C8H9+H]+H+;111.044:[C6H8O2-H]+;113.0591:[C6H9O2]+;115.0392:[C5H8O3-H]+;127.0754:[C7H10O2]+H+;129.054:[C6H9O3]+;131.0696:[C6H9O3+H]+H+;139.0797:[C8H11O2]+;172.0671:[C8H12O4]+;195.0998:[C11H15O3]+;197.0793:[C10H15O4-2H]+;201.1161:[C10H15O4+H]+H+;225.1107:[C12H17O4]+;263.1699:[C16H24O3-H]+;337.165:[C18H26O6-H]+;337.1982:[C19H30O5-H]+;338.2003:[C19H30O5]+;339.2038:[C19H30O5]+H+;341.2362:[C19H31O5+H]+H+;356.2104:[C19H30O6+H]+H+ UHFFFAOYSA RRAFCTVSIHVYHJ 300.4950534495224 55.054_48.2;57.0699_31.7;69.0699_55.1;71.0846_23.8;79.054_18.6;81.0696_41.3;83.0486_15.8;87.0439_48.2;95.0492_16.2;95.0857_65.5;97.0662_14.1;97.1013_21.0;101.06_155.0;105.0698_13.8;107.0847_14.1;111.044_96.5;113.0591_16.2;115.0392_44.8;127.0754_21.0;129.054_158.5;131.0696_16.5;139.0797_19.6;172.0671_20.0;195.0998_34.4;197.0793_124.0;201.1161_13.8;225.1107_32.7;263.1699_14.5;337.165_14.1;337.1982_18.9;338.2003_51.7;339.2038_27.6;341.2362_792.3;356.2104_103.3 34 87 1644 1644_CNP0421239 0.7411539889592347 0.5027112308644014 InChI=1S/C20H32O6/c1-9-7-19-8-12(21)20(26)14(13(22)16(24)17(20,2)3)18(4,25)11(19)6-5-10(9)15(19)23/h10-16,21-26H,1,5-8H2,2-4H3 1144.0;1492.0;1144.0;1492.0;1392.0;1044.0;796.0;796.0;696.0;1044.0;696.0;1492.0;1392.0;1392.0;1044.0;712.0;796.0;1492.0;1256.0;1056.0;1256.0;1156.0;1044.0;1144.0;1056.0;1392.0;1144.0;796.0;1492.0;1056.0;1492.0;1156.0 2 55.054:[C](=[C])[C][C];69.0699:[C][C][C][C]=[C];79.054:[C]([C][C][C]=[C])[C];81.0696:[C]([C][C][C]=[C])[C];83.0486:[C](=[C])[C]([C])[C][O];87.0439:[C]([C][O])([C][C])[O];95.0492:C1(=[C])[C][C][C]([C]1)[O];95.0857:[C]([C][C]C(=[C])[C])[C];97.0662:[C][C][C]([C]=[C])[C][O];101.06:[C]([C][O])([C]([C])[C])[O];113.0591:[C]([C])C([C])([C][C][O])[O];116.0698:[C]1[C][C]2C(=[C])[C][C]([C]1)[C]2;119.0857:[C]1[C][C]2C(=[C])[C][C]([C]1)[C]2;121.1022:[C]1[C][C]2C(=[C])[C][C]([C]1)[C]2;127.0754:[C]1[C][C](C([C])([C])[C]1[O])[O];129.054:[C]1[C]([C]([C]([C])[C]1[O])[O])[O];131.0696:[C]1[C]([C]([C]([C])[C]1[O])[O])[O];133.102:[C]1[C][C]2C(=[C])[C]C([C])([C]1)[C]2;139.0797:C1(=[C])[C][C]([C][C][O])[C]([C]1)[O];172.0671:[C]1([C]([C]([C]([C])[C]1[O])[O])[O])[C]([C])[O];179.1108:[C]1[C][C]2C(=[C])[C]C([C][C][O])([C]1)[C]2[O];195.0998:C1(=[C])[C]C([C][C][O])([C][C]([C])[O])[C]([C]1)[O];201.1161:[C]1([C]([C](C([C])([C])C1([C])[O])[O])[O])[C]([C])[O];237.1106:C1(=[C])[C]C2([C][C]([C]([C]C([C])([C]2)[O])[O])[O])[C]([C]1)[O];247.1385:[C]1[C][C]2C(=[C])[C]C3([C][C][C]([C]C([C])([C]13)[O])[O])[C]2[O];263.1699:[C]1[C][C]2C(=[C])[C]C([C][C](C([C])([C]([C])[C])[O])[O])([C]1)[C]2[O];337.165:[C]1[C][C]2C(=[C])[C]C3([C][C](C4([C]([C]([C]([C]4)[O])[O])C([C])([C]13)[O])[O])[O])[C]2[O];337.1982:[C]1[C][C]2C(=[C])[C]C([C])([C]1C([C])([C]3[C]([C](C([C])([C])[C]3[O])[O])[O])[O])[C]2[O];338.2003:[C]1[C][C]2C(=[C])[C]C([C])([C]1C([C])([C]3[C]([C](C([C])([C])[C]3[O])[O])[O])[O])[C]2[O];339.2038:[C]1[C][C]2C(=[C])[C]C([C])([C]1C([C])([C]3[C]([C](C([C])([C])[C]3[O])[O])[O])[O])[C]2[O];341.2362:C1(=[C])[C]C([C][C][O])([C]([C])C([C])([C][C]([C]([C]([C])[C])[O])[O])[O])[C]([C]1[C])[O];356.2104:[C]1[C][C]2[C][C]C3([C][C](C4([C]([C]([C](C4([C])[C])[O])[O])C([C])([C]13)[O])[O])[O])[C]2[O] 368.219888744 CNP0134541 C20H32O6 55.054:[C4H5+H]+H+;69.0699:[C5H7+H]+H+;79.054:[C6H8-H]+;81.0696:[C6H8]+H+;83.0486:[C5H7O]+;87.0439:[C4H7O2]+;95.0492:[C6H7O]+;95.0857:[C7H10]+H+;97.0662:[C6H9O]+;101.06:[C5H10O2-H]+;113.0591:[C6H10O2-H]+;116.0698:[C9H10-2H]+;119.0857:[C9H10]+H+;121.1022:[C9H10+2H]+H+;127.0754:[C7H9O2+H]+H+;129.054:[C6H9O3]+;131.0696:[C6H9O3+H]+H+;133.102:[C10H12]+H+;139.0797:[C8H11O2]+;172.0671:[C8H13O4-H]+;179.1108:[C11H16O2-H]+;195.0998:[C11H16O3-H]+;201.1161:[C10H16O4]+H+;237.1106:[C13H18O4-H]+;247.1385:[C15H20O3-H]+;263.1699:[C16H24O3-H]+;337.165:[C18H26O6-H]+;337.1982:[C19H30O5-H]+;338.2003:[C19H30O5]+;339.2038:[C19H30O5]+H+;341.2362:[C19H31O5+H]+H+;356.2104:[C19H30O6+H]+H+ UHFFFAOYSA HZWINBBXACEGLP 294.0821973392636 55.054_48.2;69.0699_55.1;79.054_18.6;81.0696_41.3;83.0486_15.8;87.0439_48.2;95.0492_16.2;95.0857_65.5;97.0662_14.1;101.06_155.0;113.0591_16.2;116.0698_19.3;119.0857_20.3;121.1022_19.3;127.0754_21.0;129.054_158.5;131.0696_16.5;133.102_22.7;139.0797_19.6;172.0671_20.0;179.1108_16.5;195.0998_34.4;201.1161_13.8;237.1106_18.3;247.1385_16.5;263.1699_14.5;337.165_14.1;337.1982_18.9;338.2003_51.7;339.2038_27.6;341.2362_792.3;356.2104_103.3 32 87 1644 1644_CNP0134541 0.7378477528418639 0.5024645296075437 InChI=1S/C20H32O6/c1-9-10-6-13(22)17(2,3)20(10,26)14(23)7-19-8-18(4,25)11(16(19)24)5-12(21)15(9)19/h10-16,21-26H,1,5-8H2,2-4H3 1056.0;1256.0;1056.0;1256.0;1392.0;796.0;796.0;696.0;1392.0;696.0;1492.0;1492.0;1392.0;712.0;1392.0;1244.0;1044.0;1492.0;796.0;1592.0;1392.0;1044.0;1056.0;796.0;1244.0;1144.0;1044.0;1592.0 2 55.054:[C]([C])([C])[C];57.0699:[C]([C])([C])[C];69.0699:[C]([C])[C]([C])[C];71.0846:[C]([C])[C]([C])[C];83.0486:[C](=[C])[C][C]([C])[O];87.0439:[C]([C][C]([C])[O])[O];95.0492:C(=[C])([C])[C][C]([C])[O];97.0662:C(=[C])([C])[C][C]([C])[O];101.06:[C]([C]C([C])([C])[O])[O];111.044:[C]1[C][C]([C]([C])[C]1[O])[O];113.0591:[C]1[C][C]([C]([C])[C]1[O])[O];115.0392:[C]([C][C][O])[C]([C][O])[O];127.0754:[C]1[C][C](C([C])([C])[C]1[O])[O];129.054:C([C])([C])([C][O])[C]([C][O])[O];131.0696:C([C])([C])([C][O])[C]([C][O])[O];139.0797:[C](=[C])[C]1[C][C]([C]([C])[C]1[O])[O];179.1108:[C](=[C])[C]1[C][C][C]2[C]([C]1[C]C2([C])[O])[O];195.0998:[C](=[C])[C]1[C]([C][C]2[C]([C]1[C]C2([C])[O])[O])[O];197.0793:[C]12[C][C]([C]C([C][C][O])([C][C]1[O])[C]2[O])[O];201.1161:[C]12[C][C]([C]C([C][C][O])([C][C]1[O])[C]2[O])[O];225.1107:[C](=[C])[C]1[C]([C][C]2[C](C1([C][C][O])[C][C]2[O])[O])[O];241.1148:[C]12[C][C]([C]C([C][C]([C][O])[O])([C]C1([C])[O])[C]2[O])[O];337.165:C1(=[C])[C]2[C][C]([C]C2([C]([C]C34[C]C([C])([C]([C][C]([C]13)[O])[C]4[O])[O])[O])[O])[O];337.1982:C1(=[C])[C]2[C][C](C([C])([C])C2([C]([C]C3([C]C([C])([C]([C])[C]3[O])[O])[C]1)[O])[O])[O];338.2003:C1(=[C])[C]2[C][C](C([C])([C])C2([C]([C]C3([C]C([C])([C]([C])[C]3[O])[O])[C]1)[O])[O])[O];339.2038:C1(=[C])[C]2[C][C](C([C])([C])C2([C]([C]C3([C]C([C])([C]([C])[C]3[O])[O])[C]1)[O])[O])[O];341.2362:C(=[C])([C][C][C]([C]([C])[C])[O])[C]([C]([C])[O])C1([C][C][O])[C]C([C])([C][C]1[O])[O];356.2104:[C]12[C][C](C([C])([C])C1([C]([C]C34[C]C([C])([C]([C][C]([C]3[C]2)[O])[C]4[O])[O])[O])[O])[O] 368.219888744 CNP0118316 C20H32O6 55.054:[C4H6]+H+;57.0699:[C4H6+2H]+H+;69.0699:[C5H8]+H+;71.0846:[C5H8+2H]+H+;83.0486:[C5H7O]+;87.0439:[C4H7O2]+;95.0492:[C6H8O-H]+;97.0662:[C6H8O]+H+;101.06:[C5H9O2]+;111.044:[C6H9O2-2H]+;113.0591:[C6H9O2]+;115.0392:[C5H8O3-H]+;127.0754:[C7H12O2-H]+;129.054:[C6H11O3-2H]+;131.0696:[C6H11O3]+;139.0797:[C8H11O2]+;179.1108:[C11H14O2]+H+;195.0998:[C11H16O3-H]+;197.0793:[C10H15O4-2H]+;201.1161:[C10H15O4+H]+H+;225.1107:[C12H17O4]+;241.1148:[C12H19O5-2H]+;337.165:[C18H26O6-H]+;337.1982:[C19H30O5-H]+;338.2003:[C19H30O5]+;339.2038:[C19H30O5]+H+;341.2362:[C19H31O5+H]+H+;356.2104:[C19H30O6+H]+H+ UHFFFAOYSA DFWNPCBKVDWNQH 293.93787900450445 55.054_48.2;57.0699_31.7;69.0699_55.1;71.0846_23.8;83.0486_15.8;87.0439_48.2;95.0492_16.2;97.0662_14.1;101.06_155.0;111.044_96.5;113.0591_16.2;115.0392_44.8;127.0754_21.0;129.054_158.5;131.0696_16.5;139.0797_19.6;179.1108_16.5;195.0998_34.4;197.0793_124.0;201.1161_13.8;225.1107_32.7;241.1148_15.5;337.165_14.1;337.1982_18.9;338.2003_51.7;339.2038_27.6;341.2362_792.3;356.2104_103.3 28 87 1644 1644_CNP0118316 0.736219067509956 0.4973620468227023 InChI=1S/C20H32O6/c1-9-10-5-12(21)15-16(24)19(10,8-18(15,4)25)7-14(23)20(26)11(9)6-13(22)17(20,2)3/h10-16,21-26H,1,5-8H2,2-4H3 1056.0;1256.0;1056.0;1256.0;1492.0;1392.0;1392.0;796.0;796.0;696.0;1392.0;696.0;1492.0;1492.0;1392.0;712.0;1392.0;1244.0;1044.0;1492.0;796.0;1592.0;1392.0;1044.0;1056.0;796.0;1244.0;1144.0;1044.0 2 55.054:[C]([C])([C])[C];57.0699:[C]([C])([C])[C];69.0699:[C]([C])[C]([C])[C];71.0846:[C]([C])[C]([C])[C];79.054:C(=[C])([C][C])[C][C];81.0696:C(=[C])([C][C])[C][C];83.0486:[C](=[C])[C][C][C][O];87.0439:[C]([C])([C][C][O])[O];95.0492:C(=[C])([C])[C][C][C][O];97.0662:C(=[C])([C])[C][C][C][O];101.06:[C]([C])([C][C]([C])[O])[O];111.044:[C]1[C][C]([C]([C])[C]1[O])[O];113.0591:[C]1[C][C]([C]([C])[C]1[O])[O];115.0392:[C]([C][C][O])[C]([C][O])[O];127.0754:[C]1[C][C](C([C])([C])[C]1[O])[O];129.054:[C]([C][O])([C][O])C([C])([C])[O];131.0696:[C]([C])([C]([C][O])[C]([C])[O])[O];139.0797:[C](=[C])[C]1[C][C]([C]([C])[C]1[O])[O];179.1108:[C](=[C])[C]1[C][C][C]2[C]([C]1[C]C2([C])[O])[O];195.0998:[C](=[C])[C]1[C][C]([C]2[C]([C]1[C]C2([C])[O])[O])[O];197.0793:[C]1[C][C]([C]2[C](C1([C][C][O])[C][C]2[O])[O])[O];201.1161:[C]1[C][C]([C]2[C](C1([C][C][O])[C][C]2[O])[O])[O];225.1107:[C](=[C])[C]1[C][C]([C]2[C](C1([C][C][O])[C][C]2[O])[O])[O];337.165:C1(=[C])[C]2[C][C]([C]3[C](C2([C][C](C4([C]1[C][C]([C]4)[O])[O])[O])[C]C3([C])[O])[O])[O];337.1982:C1(=[C])[C]([C])C2([C][C](C3([C]1[C][C](C3([C])[C])[O])[O])[O])[C]C([C])([C][C]2[O])[O];338.2003:C1(=[C])[C]([C])C2([C][C](C3([C]1[C][C](C3([C])[C])[O])[O])[O])[C]C([C])([C][C]2[O])[O];339.2038:C1(=[C])[C]([C])C2([C][C](C3([C]1[C][C](C3([C])[C])[O])[O])[O])[C]C([C])([C][C]2[O])[O];341.2362:C(=[C])([C]C1([C][C][O])[C]C([C])([C]([C]([C])[O])[C]1[O])[O])[C][C][C]([C]([C])[C])[O];356.2104:[C]12[C][C]([C]3[C](C2([C][C](C4([C]([C][C](C4([C])[C])[O])[C]1)[O])[O])[C]C3([C])[O])[O])[O] 368.219888744 CNP0260953 C20H32O6 55.054:[C4H6]+H+;57.0699:[C4H6+2H]+H+;69.0699:[C5H8]+H+;71.0846:[C5H8+2H]+H+;79.054:[C6H8-H]+;81.0696:[C6H8]+H+;83.0486:[C5H7O]+;87.0439:[C4H7O2]+;95.0492:[C6H8O-H]+;97.0662:[C6H8O]+H+;101.06:[C5H9O2]+;111.044:[C6H9O2-2H]+;113.0591:[C6H9O2]+;115.0392:[C5H8O3-H]+;127.0754:[C7H12O2-H]+;129.054:[C6H11O3-2H]+;131.0696:[C6H11O3]+;139.0797:[C8H11O2]+;179.1108:[C11H14O2]+H+;195.0998:[C11H16O3-H]+;197.0793:[C10H15O4-2H]+;201.1161:[C10H15O4+H]+H+;225.1107:[C12H17O4]+;337.165:[C18H26O6-H]+;337.1982:[C19H30O5-H]+;338.2003:[C19H30O5]+;339.2038:[C19H30O5]+H+;341.2362:[C19H31O5+H]+H+;356.2104:[C19H30O6+H]+H+ UHFFFAOYSA IHEDDHMJFFWQJA 290.95296588316484 55.054_48.2;57.0699_31.7;69.0699_55.1;71.0846_23.8;79.054_18.6;81.0696_41.3;83.0486_15.8;87.0439_48.2;95.0492_16.2;97.0662_14.1;101.06_155.0;111.044_96.5;113.0591_16.2;115.0392_44.8;127.0754_21.0;129.054_158.5;131.0696_16.5;139.0797_19.6;179.1108_16.5;195.0998_34.4;197.0793_124.0;201.1161_13.8;225.1107_32.7;337.165_14.1;337.1982_18.9;338.2003_51.7;339.2038_27.6;341.2362_792.3;356.2104_103.3 29 87 1644 1644_CNP0260953 0.7337548888530331 0.4970112231120753 InChI=1S/C20H32O6/c1-9-7-19-8-12(21)20(26)14(13(22)16(24)17(20,2)3)18(4,25)11(19)6-5-10(9)15(19)23/h7,10-16,21-26H,5-6,8H2,1-4H3 1156.0;1492.0;1308.0;1392.0;1156.0;796.0;796.0;696.0;1044.0;696.0;1492.0;1392.0;1392.0;1392.0;796.0;796.0;1492.0;1256.0;1056.0;1256.0;1156.0;1044.0;1144.0;1056.0;1392.0;1144.0;796.0;1492.0;1056.0;1492.0;1156.0 2 55.054:[C]([C])([C])[C];69.0699:[C][C][C][C][C];81.0696:[C][C][C]C([C])=[C];83.0486:[C]([C])([C]([C])[C])[O];87.0439:[C]([C][O])([C][C])[O];95.0492:C1([C])=[C][C][C]([C]1)[O];95.0857:[C]([C][C]C([C])=[C])[C];97.0662:C([C])(=[C])[C]([C])[C][O];101.06:[C]([C][O])([C]([C])[C])[O];113.0591:[C]([C])C([C])([C][C][O])[O];116.0698:[C]1[C][C]2C([C])=[C][C]([C]1)[C]2;119.0857:[C]1[C][C]2C([C])=[C][C]([C]1)[C]2;121.1022:[C]1[C][C]2C([C])=[C][C]([C]1)[C]2;127.0754:[C]1[C][C](C([C])([C])[C]1[O])[O];129.054:[C]1[C]([C]([C]([C])[C]1[O])[O])[O];131.0696:[C]1[C]([C]([C]([C])[C]1[O])[O])[O];133.102:[C]1[C][C]2C([C])=[C]C([C])([C]1)[C]2;139.0797:C1([C])=[C][C]([C][C][O])[C]([C]1)[O];172.0671:[C]1([C]([C]([C]([C])[C]1[O])[O])[O])[C]([C])[O];179.1108:[C]1[C][C]2C([C])=[C]C([C][C][O])([C]1)[C]2[O];195.0998:C1([C])=[C]C([C][C][O])([C][C]([C])[O])[C]([C]1)[O];201.1161:[C]1([C]([C](C([C])([C])C1([C])[O])[O])[O])[C]([C])[O];237.1106:C1([C])=[C]C2([C][C]([C]([C]C([C])([C]2)[O])[O])[O])[C]([C]1)[O];247.1385:[C]1[C][C]2C([C])=[C]C3([C][C][C]([C]C([C])([C]13)[O])[O])[C]2[O];263.1699:[C]1[C][C]2C([C])=[C]C([C][C](C([C])([C]([C])[C])[O])[O])([C]1)[C]2[O];337.165:[C]1[C][C]2[C]=[C]C3([C][C](C4([C]([C]([C]([C]4[C])[O])[O])C([C])([C]13)[O])[O])[O])[C]2[O];337.1982:[C]1[C][C]2C([C])=[C]C([C])([C]1C([C])([C]3[C]([C](C([C])([C])[C]3[O])[O])[O])[O])[C]2[O];338.2003:[C]1[C][C]2C([C])=[C]C([C])([C]1C([C])([C]3[C]([C](C([C])([C])[C]3[O])[O])[O])[O])[C]2[O];339.2038:[C]1[C][C]2C([C])=[C]C([C])([C]1C([C])([C]3[C]([C](C([C])([C])[C]3[O])[O])[O])[O])[C]2[O];341.2362:C1([C])=[C]C([C][C][O])([C]([C])C([C])([C][C]([C]([C]([C])[C])[O])[O])[O])[C]([C]1[C])[O];356.2104:C1([C])=[C]C2([C][C](C3([C]([C]([C](C3([C])[C])[O])[O])C([C])([C]2[C])[O])[O])[O])[C]([C]1)[O] 368.219888744 CNP0273081 C20H32O6 55.054:[C4H5+H]+H+;69.0699:[C5H8]+H+;81.0696:[C6H9]+;83.0486:[C5H8O-H]+;87.0439:[C4H7O2]+;95.0492:[C6H7O]+;95.0857:[C7H10]+H+;97.0662:[C6H9O]+;101.06:[C5H10O2-H]+;113.0591:[C6H10O2-H]+;116.0698:[C9H10-2H]+;119.0857:[C9H10]+H+;121.1022:[C9H10+2H]+H+;127.0754:[C7H9O2+H]+H+;129.054:[C6H9O3]+;131.0696:[C6H9O3+H]+H+;133.102:[C10H12]+H+;139.0797:[C8H11O2]+;172.0671:[C8H13O4-H]+;179.1108:[C11H16O2-H]+;195.0998:[C11H16O3-H]+;201.1161:[C10H16O4]+H+;237.1106:[C13H18O4-H]+;247.1385:[C15H20O3-H]+;263.1699:[C16H24O3-H]+;337.165:[C18H26O6-H]+;337.1982:[C19H30O5-H]+;338.2003:[C19H30O5]+;339.2038:[C19H30O5]+H+;341.2362:[C19H31O5+H]+H+;356.2104:[C19H30O6+H]+H+ UHFFFAOYSA MLSUIHOULNMLCT 290.74773671507467 55.054_48.2;69.0699_55.1;81.0696_41.3;83.0486_15.8;87.0439_48.2;95.0492_16.2;95.0857_65.5;97.0662_14.1;101.06_155.0;113.0591_16.2;116.0698_19.3;119.0857_20.3;121.1022_19.3;127.0754_21.0;129.054_158.5;131.0696_16.5;133.102_22.7;139.0797_19.6;172.0671_20.0;179.1108_16.5;195.0998_34.4;201.1161_13.8;237.1106_18.3;247.1385_16.5;263.1699_14.5;337.165_14.1;337.1982_18.9;338.2003_51.7;339.2038_27.6;341.2362_792.3;356.2104_103.3 31 87 1644 1644_CNP0273081 0.7355645348901273 0.4956799360826234 InChI=1S/C26H28N2/c1-7-26(6)12-11-17-20-18(26)13-15(14-27)24(2,3)23-22(20)21-16(25(17,4)5)9-8-10-19(21)28-23/h7-10,13,17,28H,1,11-12H2,2-6H3 696.0;1244.0;1144.0;696.0;1508.0;1392.0;796.0;796.0;1756.0;2316.0;1338.0;1238.0;1492.0;2216.0;2316.0;348.0;1656.0;712.0;1756.0;1492.0;1392.0;1756.0;1656.0;2285.0;1656.0;1756.0;1392.0;1492.0;1920.0;2020.0;1656.0;1920.0;1144.0 2 55.054:[C](=[C])[C][C];57.0699:[C]([C])[C][C];69.0699:[C](=[C])[C]([C])[C];71.0846:[C]([C])[C]([C])[C];79.054:[C](=[C])[C]([C])[C]=[C];81.0696:[C](=[C])[C]([C])[C][C];85.1001:[C][C][C][C]([C])[C];91.0545:[C](=[C])C([C])([C])[C]=[C];95.0857:[C](=[C])[C]([C])[C][C][C];97.1013:[C](=[C])[C]([C])[C][C][C];105.0698:[C](=[C])C([C])([C][C])[C]=[C];107.0847:[C](=[C])C([C])([C][C])[C]=[C];109.101:[C](=[C])C([C])([C][C][C])[C];115.0392:[c]([c])c1c([c][c])[c][c]n1;116.0698:[c]([c])[c][c]c([c])[C]([C])[C];119.0857:[C](=[C])C1([C])[C][C][C][C]=[C]1;121.1022:[C](=[C])C1([C])[C][C][C][C]=[C]1;129.054:[C](=[C])[C]([C])C([C]=[C]C#N)=[C];131.0696:[C](=[C])[C]([C])C([C]=[C]C#N)=[C];133.102:[C](=[C])C1([C])[C][C][C][C]=C1[C];147.1163:[C](=[C])C([C])([C][C])[C][C]=[C]C#N;161.1326:[C](=[C])C1([C])[C][C][C]([C]=[C]1)[C]([C])[C];195.0998:[c]([c])c1c2c([c])C([C])([C])[C]([C])[C]c2[c]n1;247.1385:[c]1[c][c]c2c3c1C([C])([C])[C]4[C][C][C]([C])[C]=C4c3[c]n2;263.1699:[c]1[c][c]c2c3c1C([C])([C])[C]C4=[C][C]=[C]C([C])([C])c(c43)n2;337.165:[C](=[C])C1([C])[C][C][C]2C3=C1[C]=C(C#N)[C]c4c3c5c([c][c][c]c5n4)C2([C])[C];337.1982:[C](=[C])C1([C])[C][C][C]2C3=C1[C]=C([C])C([C])([C])[c]c3c4c([c][c][c][c]4)C2([C])[C];338.2003:[C](=[C])C1([C])[C][C][C]2C3=C1[C]=C([C])[C]([C])c4c3c5c([c][c][c]c5n4)C2([C])[C];339.2038:[C](=[C])C1([C])[C][C][C]2C3=C1[C]=C([C])[C]([C])c4c3c5c([c][c][c]c5n4)C2([C])[C];341.2362:[C](=[C])C1([C])[C][C][C]2C3=C1[C]=C([C])C([C])([C])[c]c3c4c([c][c][c][c]4)C2([C])[C];342.241:[C](=[C])C1([C])[C][C][C]2C3=C1[C]=C([C])C([C])([C])[c]c3c4c([c][c][c][c]4)C2([C])[C];343.2377:[C](=[C])C1([C])[C][C][C]2C3=C1[C]=[C]C([C])([C])c4c3c5c([c][c][c]c5n4)C2([C])[C];356.2104:[c]1[c][c]c2c3c1C([C])([C])[C]4[C][C]C([C])([C])C=5[C]=C(C#N)C([C])([C])c(c3C45)n2 368.225248896 CNP0174693 C26H28N2 55.054:[C4H6]+H+;57.0699:[C4H7+H]+H+;69.0699:[C5H8]+H+;71.0846:[C5H8+2H]+H+;79.054:[C6H6]+H+;81.0696:[C6H10-H]+;85.1001:[C6H11+H]+H+;91.0545:[C7H8-H]+;95.0857:[C7H11]+;97.1013:[C7H11+H]+H+;105.0698:[C8H10-H]+;107.0847:[C8H10]+H+;109.101:[C8H11+H]+H+;115.0392:[C8H4N]+H+;116.0698:[C9H9-H]+;119.0857:[C9H11]+;121.1022:[C9H11+H]+H+;129.054:[C9H7N]+;131.0696:[C9H7N+H]+H+;133.102:[C10H12]+H+;147.1163:[C10H11N+H]+H+;161.1326:[C12H17]+;195.0998:[C14H13N]+;247.1385:[C18H18N-H]+;263.1699:[C19H18N+2H]+H+;337.165:[C24H22N2-H]+;337.1982:[C26H27-2H]+;338.2003:[C25H25N-H]+;339.2038:[C25H25N]+;341.2362:[C26H27+H]+H+;342.241:[C26H27+2H]+H+;343.2377:[C25H28N]+H+;356.2104:[C25H26N2+H]+H+ UHFFFAOYSA WBJRBYKJNBYZBT 289.968944058628 55.054_48.2;57.0699_31.7;69.0699_55.1;71.0846_23.8;79.054_18.6;81.0696_41.3;85.1001_41.3;91.0545_19.3;95.0857_65.5;97.1013_21.0;105.0698_13.8;107.0847_14.1;109.101_33.1;115.0392_44.8;116.0698_19.3;119.0857_20.3;121.1022_19.3;129.054_158.5;131.0696_16.5;133.102_22.7;147.1163_32.4;161.1326_21.0;195.0998_34.4;247.1385_16.5;263.1699_14.5;337.165_14.1;337.1982_18.9;338.2003_51.7;339.2038_27.6;341.2362_792.3;342.241_130.9;343.2377_17.9;356.2104_103.3 33 87 1644 1644_CNP0174693 0.7243313009055562 0.4633412468451631 InChI=1S/C26H28N2/c1-17(2)13-21-16-26(3,23-15-24-20(9-11-27-24)14-22(21)23)10-7-18-5-4-6-19-8-12-28-25(18)19/h4-7,9-11,13-15,21,27-28H,8,12,16H2,1-3H3 348.0;1224.0;448.0;696.0;1672.0;796.0;796.0;1936.0;753.0;653.0;1101.0;2036.0;2034.0;2184.0;753.0;1058.0;1244.0;1044.0;1144.0;696.0;1001.0;1422.0;1408.0;1044.0;612.0;1244.0;1572.0;1672.0;696.0;1572.0 2 55.054:C([C])([C])=[C];57.0699:C([C])([C])=[C];69.0699:C([C])([C])=[C][C];79.054:[c]([c][c])[c][C]=[C];81.0696:C([C])([C])=[C][C][C];91.0545:[c]1[c][c]c([C])[c][c]1;95.0857:C([C])([C])=[C][C]([C])[c];105.0698:[c]1[c][c]c([C][C])[c][c]1;107.0847:C([C])([C])=[C][C][C][C][C];109.101:C([C])([C])=[C][C][C][C][C];111.1162:C([C])([C])=[C][C][C][C][C];115.0392:[c]1[c]c2[c][c][c][c]c2n1;116.0698:[c]1[c][c]c([C])[c]c1[C]=[C];119.0857:[c]1[c][c]c([C][C])[c]c1[C];121.1022:C([C])([C])=[C][C][C][C]([C])[C];129.054:[c]1[c]c2[c]c([C])[c][c]c2n1;131.0696:[c]1[c][c]c2[C][C][N]c2c1[C];133.102:[C](=[C])[C]([C])[C][C][C]=C([C])[C];147.1163:C([C])([C])=[C][C]1[C][C]([C])[c]c1[c];161.1326:[C](=[C])C1([C])[C][C]([C]=C([C])[C])[c][c]1;195.0998:[C](=[C])C1([C])[C][C]c2[c]c3[c][c]nc3[c]c21;247.1385:[C](=[C][c])C1([C])[C][C]([C]=[C][C])c2[c]c3[c][c]nc3[c]c21;263.1699:[C](=[C][c])C1([C])[C][C]([C]=C([C])[C])c2[c]c3[c][c]nc3[c]c21;337.165:[c]1[c][c]c2[C][C][N]c2c1[C]=[C]C3([C])[C][C]([C]=[C])c4[c]c5[c][c]nc5[c]c43;337.1982:[c]1[c][c]c([C][C])[c]c1[C]=[C]C2([C])[C][C]([C]=C([C])[C])c3[c]c([c][c])[c][c]c32;338.2003:[c]1[c][c]c([C])[c]c1[C]=[C]C2([C])[C][C]([C]=C([C])[C])c3[c]c4[c][c]nc4[c]c32;339.2038:[c]1[c][c]c([C])[c]c1[C]=[C]C2([C])[C][C]([C]=C([C])[C])c3[c]c4[c][c]nc4[c]c32;341.2362:[c]1[c][c]c([C][C])[c]c1[C]=[C]C2([C])[C][C]([C]=C([C])[C])c3[c]c([c][c])[c][c]c32;343.2377:[C](=[C]c([c])[c]c([c])[C][C])C1([C])[C][C]([C]=C([C])[C])c2[c]c3[c][c]nc3[c]c21;356.2104:[c]1[c][c]c([C])c(c1[C]=[C]C2([C])[C][C]([C]=C([C])[C])c3[c]c4[c][c]nc4[c]c32)[N] 368.225248896 CNP0170619 C26H28N2 55.054:[C4H7]+;57.0699:[C4H7+H]+H+;69.0699:[C5H8]+H+;79.054:[C6H5+H]+H+;81.0696:[C6H10-H]+;91.0545:[C7H5+H]+H+;95.0857:[C7H10]+H+;105.0698:[C8H7+H]+H+;107.0847:[C8H13-2H]+;109.101:[C8H13]+;111.1162:[C8H13+H]+H+;115.0392:[C8H5N]+;116.0698:[C9H7]+H+;119.0857:[C9H8+2H]+H+;121.1022:[C9H14-H]+;129.054:[C9H6N]+H+;131.0696:[C9H9N]+;133.102:[C10H15-2H]+;147.1163:[C11H14]+H+;161.1326:[C12H15+H]+H+;195.0998:[C14H13N]+;247.1385:[C18H17N]+;263.1699:[C19H20N]+H+;337.165:[C24H22N2-H]+;337.1982:[C26H26-H]+;338.2003:[C25H25N-H]+;339.2038:[C25H25N]+;341.2362:[C26H26+2H]+H+;343.2377:[C25H26N+2H]+H+;356.2104:[C25H26N2+H]+H+ UHFFFAOYSA GKHRETADSMOCEN 271.0510599809811 55.054_48.2;57.0699_31.7;69.0699_55.1;79.054_18.6;81.0696_41.3;91.0545_19.3;95.0857_65.5;105.0698_13.8;107.0847_14.1;109.101_33.1;111.1162_18.3;115.0392_44.8;116.0698_19.3;119.0857_20.3;121.1022_19.3;129.054_158.5;131.0696_16.5;133.102_22.7;147.1163_32.4;161.1326_21.0;195.0998_34.4;247.1385_16.5;263.1699_14.5;337.165_14.1;337.1982_18.9;338.2003_51.7;339.2038_27.6;341.2362_792.3;343.2377_17.9;356.2104_103.3 30 87 1644 1644_CNP0170619 0.715257997738834 0.4417040176595577 InChI=1S/C20H32O6/c21-16-9-5-8-14-19(24)18(23)13-7-4-2-1-3-6-11-17(22)12-10-15-20(25)26/h1-4,6-7,11,13,17-19,21-24H,5,8-10,12,14-16H2,(H,25,26) 708.0;696.0;696.0;348.0;708.0;448.0;808.0;696.0;896.0;696.0;348.0;448.0;348.0;960.0;796.0;696.0;696.0;696.0;896.0;796.0;696.0;696.0;712.0;612.0;696.0;696.0;348.0;896.0 2 55.054:[C][C][C][C];57.0699:[C]([C][C])[C];69.0699:[C]([C][C][C])[C];71.0846:[C]([C][C][C])[C];79.054:[C]([C]=[C])=[C][C]=[C];81.0696:[C]([C]=[C])=[C][C]=[C];83.0486:[C](=[C])[C]=[C][C][O];87.0439:[C][C][C]C(=O)[O];91.0545:[C]([C]=[C][C])=[C][C]=[C];95.0492:[C](=[C])[C]=[C][C]([C])[O];97.0662:[C](=[C])[C]=[C][C]([C])[O];101.06:[C](=[C])[C]([C]([C])[O])[O];105.0698:[C]([C]=[C][C]=[C])=[C][C]=[C];107.0847:[C]([C]=[C][C]=[C])=[C][C]=[C];111.044:[C](=[C])[C]=[C][C]([C][O])[O];113.0591:[C](=[C])[C]=[C][C]([C][O])[O];127.0754:[C](=[C])[C]=[C][C]([C]([C])[O])[O];129.054:[C]([C][C]C(=O)[O])[C]([C])[O];131.0696:[C]([C][C]C(=O)[O])[C]([C])[O];139.0797:[C]([C]=[C])=[C][C]=[C][C]([C][O])[O];179.1108:[C]([C]=[C][C]=[C][C]([C])[O])=[C][C]=[C][C][O];195.0998:[C]([C]=[C][C]=[C][C]([C][C][C]C(=O)[O])[O])=[C];247.1385:[C]([C]=[C][C]=[C][C]([C][C][C])[O])=[C][C]=[C][C]([C]([C])[O])[O];263.1699:[C]([C]=[C][C]=[C][C]([C][C][C])[O])=[C][C]=[C][C]([C]([C][C])[O])[O];323.226:[C]([C]=[C][C]=[C][C]([C][C][C])[O])=[C][C]=[C][C]([C]([C][C][C][C][C][O])[O])[O];324.23:[C]([C]=[C][C]=[C][C]([C][C][C])[O])=[C][C]=[C][C]([C]([C][C][C][C][C][O])[O])[O];337.1982:[C]([C]=[C][C]=[C][C]([C][C][C]C(=O)[O])[O])=[C][C]=[C][C]([C]([C][C][C][C])[O])[O];338.2003:[C]([C]=[C][C]=[C][C]([C][C][C]C(=O)[O])[O])=[C][C]=[C][C]([C]([C][C][C][C])[O])[O] 368.219888744 CNP0082162 C20H32O6 55.054:[C4H7]+;57.0699:[C4H8]+H+;69.0699:[C5H9]+;71.0846:[C5H9+H]+H+;79.054:[C6H6]+H+;81.0696:[C6H6+2H]+H+;83.0486:[C5H6O]+H+;87.0439:[C4H7O2]+;91.0545:[C7H7]+;95.0492:[C6H8O-H]+;97.0662:[C6H8O]+H+;101.06:[C5H8O2]+H+;105.0698:[C8H8]+H+;107.0847:[C8H8+2H]+H+;111.044:[C6H8O2-H]+;113.0591:[C6H8O2]+H+;127.0754:[C7H10O2]+H+;129.054:[C6H10O3-H]+;131.0696:[C6H10O3]+H+;139.0797:[C8H10O2]+H+;179.1108:[C11H14O2]+H+;195.0998:[C11H15O3]+;247.1385:[C15H21O3-2H]+;263.1699:[C16H23O3]+;323.226:[C19H30O4]+H+;324.23:[C19H30O4+H]+H+;337.1982:[C19H28O5]+H+;338.2003:[C19H28O5+H]+H+ UHFFFAOYSA ZOMUODAIBQTYLE 258.39344759325934 55.054_48.2;57.0699_31.7;69.0699_55.1;71.0846_23.8;79.054_18.6;81.0696_41.3;83.0486_15.8;87.0439_48.2;91.0545_19.3;95.0492_16.2;97.0662_14.1;101.06_155.0;105.0698_13.8;107.0847_14.1;111.044_96.5;113.0591_16.2;127.0754_21.0;129.054_158.5;131.0696_16.5;139.0797_19.6;179.1108_16.5;195.0998_34.4;247.1385_16.5;263.1699_14.5;323.226_230.8;324.23_68.9;337.1982_18.9;338.2003_51.7 28 87 1644 1644_CNP0082162 0.7034934126558335 0.4170907187822263 InChI=1S/C26H28N2/c1-18(2)14-24(23-9-8-22-11-13-28-26(22)17-23)15-19(3)4-5-20-6-7-21-10-12-27-25(21)16-20/h4,6-14,16-17,24,27-28H,5,15H2,1-3H3 348.0;1324.0;448.0;696.0;896.0;1572.0;796.0;796.0;896.0;2552.0;1574.0;1325.0;1672.0;2652.0;1572.0;2549.0;1224.0;1772.0;1572.0;1160.0;960.0;1060.0;448.0;1574.0;1572.0;796.0;448.0;348.0;1572.0;1572.0;1572.0;896.0;1672.0 2 55.054:C([C])([C])=[C];57.0699:C([C])([C])=[C];69.0699:[C][C]=C([C])[C];71.0846:[C][C]=C([C])[C];79.054:[C]([C]=[C][C])[c][c];81.0696:C([C])([C])=[C][C][C];85.1001:C([C])([C])=[C][C][C];91.0545:[C]([C]=[C][C])[c][c][c];95.0857:C([C])([C])=[C][C]([C])[c];97.1013:C([C])([C])=[C][C]([C])[c];105.0698:[C]([C]=[C][C])c([c][c])[c];107.0847:C([C])([C])=[C][C][C][C][C];109.101:C([C])([C])=[C][C][C][C][C];111.1162:C([C])([C])=[C][C][C][C][C];115.0392:[c]1[c][c][c]c2c1[c][c]n2;116.0698:[c]1[c]c([C])[c][c]c1[c][c];119.0857:[C]([C]=C([C])[C])c([c][c])[c];121.1022:C([C])([C])=[C][C][C]C([C])=[C];129.054:[c]1[c]c([C])[c]c2c1[c][c]n2;131.0696:[c]1[c]c([C])[c]c2c1[c][c]n2;133.102:[c]([c])c([c])[C]([C]=C([C])[C])[C];147.1163:C([C])([C])=[C][C]([C]C([C])=[C])[c][c];161.1326:C([C])([C])=[C][C]([C]C([C])=[C])c([c])[c];195.0998:[C][C]=C([C])[C][C]c1[c][c]c2[c][c]nc2[c]1;247.1385:[C]([C]=C([C])[C][C]c1[c][c]c2[c][c]nc2[c]1)c([c][c])[c];263.1699:[C]([C]=C([C])[C][C]([C]=C([C])[C])c1[c][c]c2[c][c]nc2[c]1)[c];337.165:[C]([C]=C([C])[C][C]([C]=[C])c1[c][c]c2[c][c]nc2[c]1)c3[c][c]c4[c][c]nc4[c]3;337.1982:[C]([C]=C([C])[C][C]([C]=C([C])[C])c1[c][c]c([c][c])[c][c]1)c2[c][c]c([c][c])[c][c]2;338.2003:[C]([C]=C([C])[C][C]([C]=[C][C])c1[c][c]c2[c][c]nc2[c]1)c3[c][c]c([c][c])[c][c]3;339.2038:[C]([C]=C([C])[C][C]([C]=C([C])[C])c1[c][c]c2[c][c]nc2[c]1)c3[c][c]c([c])[c][c]3;341.2362:[C]([C]=C([C])[C][C]([C]=C([C])[C])c1[c][c]c([c][c])[c][c]1)c2[c][c]c([c][c])[c][c]2;343.2377:[C]([C]=C([C])[C][C]([C]=C([C])[C])c([c][c][c][c][c])[c])c([c])[c]c1c([c])[c][c]n1;356.2104:[C]([C]=C([C])[C][C]([C]=C([C])[C])c1[c][c]c2[c][c]nc2[c]1)[c][c]c3c([c])[c][c]n3 368.225248896 CNP0421988 C26H28N2 55.054:[C4H7]+;57.0699:[C4H7+H]+H+;69.0699:[C5H8]+H+;71.0846:[C5H8+2H]+H+;79.054:[C6H7]+;81.0696:[C6H10-H]+;85.1001:[C6H10+2H]+H+;91.0545:[C7H8-H]+;95.0857:[C7H10]+H+;97.1013:[C7H10+2H]+H+;105.0698:[C8H9]+;107.0847:[C8H13-2H]+;109.101:[C8H13]+;111.1162:[C8H13+H]+H+;115.0392:[C8H6N-H]+;116.0698:[C9H7]+H+;119.0857:[C9H11]+;121.1022:[C9H14-H]+;129.054:[C9H8N-H]+;131.0696:[C9H8N]+H+;133.102:[C10H13]+;147.1163:[C11H15]+;161.1326:[C12H16]+H+;195.0998:[C14H15N-2H]+;247.1385:[C18H18N-H]+;263.1699:[C19H22N-H]+;337.165:[C24H22N2-H]+;337.1982:[C26H26-H]+;338.2003:[C25H24N]+;339.2038:[C25H26N-H]+;341.2362:[C26H26+2H]+H+;343.2377:[C25H27N+H]+H+;356.2104:[C25H27N2]+H+ UHFFFAOYSA ALEZJGJWOKXYLK 243.99485736250705 55.054_48.2;57.0699_31.7;69.0699_55.1;71.0846_23.8;79.054_18.6;81.0696_41.3;85.1001_41.3;91.0545_19.3;95.0857_65.5;97.1013_21.0;105.0698_13.8;107.0847_14.1;109.101_33.1;111.1162_18.3;115.0392_44.8;116.0698_19.3;119.0857_20.3;121.1022_19.3;129.054_158.5;131.0696_16.5;133.102_22.7;147.1163_32.4;161.1326_21.0;195.0998_34.4;247.1385_16.5;263.1699_14.5;337.165_14.1;337.1982_18.9;338.2003_51.7;339.2038_27.6;341.2362_792.3;343.2377_17.9;356.2104_103.3 33 87 1644 1644_CNP0421988 0.6848878879197272 0.4056463390757964 InChI=1S/C26H28N2/c1-17(2)5-6-19-7-10-22-24(16-28-26(22)14-19)23(13-18(3)4)21-9-8-20-11-12-27-25(20)15-21/h5,7-16,23,27-28H,6H2,1-4H3 348.0;1324.0;448.0;348.0;448.0;1572.0;1224.0;796.0;2552.0;1574.0;1325.0;1672.0;2652.0;1224.0;2549.0;1224.0;1572.0;1224.0;1324.0;448.0;2648.0;1324.0;1224.0;696.0;796.0;2448.0;1672.0;896.0;1772.0;1672.0 2 55.054:C([C])([C])=[C];57.0699:C([C])([C])=[C];69.0699:[C][C]=C([C])[C];71.0846:[C][C]=C([C])[C];79.054:[C]([C]=[C][C])[c][c];81.0696:[C]([C]=C([C])[C])[c];91.0545:[C]([C]=[C][C])[c][c][c];95.0857:[C]([C]=C([C])[C])[c][c];105.0698:[C]([C]=[C][C])c([c][c])[c];107.0847:[C]([C]=C([C])[C])c([c])[c];109.101:[C]([C]=C([C])[C])c([c])[c];115.0392:[c]1[c]c2[c][c]nc2[c][c]1;116.0698:[c]([c])[c][C]([C]=C([C])[C])[c];119.0857:[C]([C]=C([C])[C])c([c][c])[c];121.1022:[C]([C]=C([C])[C])c([c][c])[c];129.054:[c]1[c]c([C])[c]c2c1[c][c]n2;131.0696:[c]1[c]c([C])[c]c2c1[c][c]n2;133.102:[C]([C]=C([C])[C])c([c][c][c])[c];147.1163:C([C])([C])=[C][C]c1[c]n[c]c1[c];195.0998:[c]1[c]c([C])[c]c2c1c([c]n2)[C][C]=C([C])[C];217.0683:[c]1[c]c2[c][c]nc2[c]c1[C]c3[c]nc([c])c3[c];247.1385:[c]([c])c([c])[C]([C]=C([C])[C])c1[c]nc2[c]c([C])[c][c]c12;263.1699:[C]([C]=C([C])[C])c1[c][c]c2c([c]nc2[c]1)[C]([C]=C([C])[C])[c];337.165:[C]([C]=[C])c1[c][c]c2c([c]nc2[c]1)[C]([C]=C([C])[C])c3[c][c]c4[c][c]nc4[c]3;337.1982:[C]([C]=C([C])[C])c1[c][c]c(c([c])[C]([C]=C([C])[C])c2[c][c]c([c][c])[c][c]2)[c][c]1;338.2003:[C]([C]=[C][C])c1[c][c]c2c([c]nc2[c]1)[C]([C]=C([C])[C])c3[c][c]c([c][c])[c][c]3;339.2038:[C]([C]=C([C])[C])c1[c][c]c2c([c]nc2[c]1)[C]([C]=C([C])[C])c3[c][c]c([c])[c][c]3;341.2362:[C]([C]=C([C])[C])c1[c][c]c(c([c])[C]([C]=C([C])[C])c2[c][c]c([c][c])[c][c]2)[c][c]1;343.2377:[C]([C]=C([C])[C])c([c][c][c]c([c])[C]([C]=C([C])[C])c([c])[c]c1c([c])[c][c]n1)[c];356.2104:[C]([C]=C([C])[C])c1[c][c]c2c([c]nc2[c]1)[C]([C]=C([C])[C])c([c])[c]c3[c][c][c]n3 368.225248896 CNP0330730 C26H28N2 55.054:[C4H7]+;57.0699:[C4H7+H]+H+;69.0699:[C5H9]+;71.0846:[C5H9+H]+H+;79.054:[C6H7]+;81.0696:[C6H9]+;91.0545:[C7H8-H]+;95.0857:[C7H10]+H+;105.0698:[C8H9]+;107.0847:[C8H11]+;109.101:[C8H11+H]+H+;115.0392:[C8H6N-H]+;116.0698:[C9H10-2H]+;119.0857:[C9H12-H]+;121.1022:[C9H12]+H+;129.054:[C9H7N]+;131.0696:[C9H7N+H]+H+;133.102:[C10H12]+H+;147.1163:[C10H11N+H]+H+;195.0998:[C14H15N-2H]+;217.0683:[C15H11N2-2H]+;247.1385:[C18H18N-H]+;263.1699:[C19H22N-H]+;337.165:[C24H22N2-H]+;337.1982:[C26H26-H]+;338.2003:[C25H24N]+;339.2038:[C25H26N-H]+;341.2362:[C26H26+2H]+H+;343.2377:[C25H27N+H]+H+;356.2104:[C25H27N2]+H+ UHFFFAOYSA FNELRTTWUIVSEN 237.29998339785595 55.054_48.2;57.0699_31.7;69.0699_55.1;71.0846_23.8;79.054_18.6;81.0696_41.3;91.0545_19.3;95.0857_65.5;105.0698_13.8;107.0847_14.1;109.101_33.1;115.0392_44.8;116.0698_19.3;119.0857_20.3;121.1022_19.3;129.054_158.5;131.0696_16.5;133.102_22.7;147.1163_32.4;195.0998_34.4;217.0683_18.3;247.1385_16.5;263.1699_14.5;337.165_14.1;337.1982_18.9;338.2003_51.7;339.2038_27.6;341.2362_792.3;343.2377_17.9;356.2104_103.3 30 87 1644 1644_CNP0330730 0.672343059850231 0.4056459850347137 InChI=1S/C26H28N2/c1-17(2)11-12-19-7-5-10-22-24(16-28-26(19)22)23(15-18(3)4)21-9-6-8-20-13-14-27-25(20)21/h5-11,13-16,23,27-28H,12H2,1-4H3 348.0;1324.0;448.0;348.0;448.0;1572.0;1224.0;796.0;2552.0;1574.0;1325.0;1672.0;2652.0;1224.0;2549.0;1224.0;1572.0;1224.0;1324.0;448.0;2649.0;1324.0;1224.0;696.0;796.0;2448.0;1672.0;896.0;1772.0;1672.0 2 55.054:C([C])([C])=[C];57.0699:C([C])([C])=[C];69.0699:[C][C]=C([C])[C];71.0846:[C][C]=C([C])[C];79.054:[C]([C]=[C][C])[c][c];81.0696:[C]([C]=C([C])[C])[c];91.0545:[c]([c])[c][C][C]=[C][C];95.0857:[C]([C]=C([C])[C])[c][c];105.0698:[c]([c][c])[c][C][C]=[C][C];107.0847:[c]([c])[c][C][C]=C([C])[C];109.101:[c]([c])[c][C][C]=C([C])[C];115.0392:[c]1[c][c][c]c2c1[c][c]n2;116.0698:[C]([C]=C([C])[C])c([c])[c][c];119.0857:[c]([c][c])[c][C][C]=C([C])[C];121.1022:[c]([c][c])[c][C][C]=C([C])[C];129.054:[c]1[c][c]c2[c][c]nc2c1[C];131.0696:[c]1[c][c]c2[c][c]nc2c1[C];133.102:[c]([c][c][c])[c][C][C]=C([C])[C];147.1163:C([C])([C])=[C][C]c1[c]n[c]c1[c];195.0998:[c]1[c][c]c2c([c]nc2c1[C])[C][C]=C([C])[C];217.0683:[c]1[c][c]c([C]c2[c]n[c]c2[c][c])c3c1[c][c]n3;247.1385:[c]1[c][c]c2c([c]nc2c1[C])[C]([C]=C([C])[C])[c][c][c][c];263.1699:[c]1[c][c]c2c([c]nc2c1[C][C]=C([C])[C])[C]([C]=C([C])[C])[c];337.165:[c]1[c][c]c2c([c]nc2c1[C][C]=[C])[C]([C]=C([C])[C])c3[c][c][c]c4[c][c]nc43;337.1982:[c]1[c][c]c(c([c])[C]([C]=C([C])[C])c2[c][c][c]c([c][c])[c]2)[c]c1[C][C]=C([C])[C];338.2003:[c]1[c][c]c2c([c]nc2c1[C][C]=[C][C])[C]([C]=C([C])[C])c3[c][c][c]c([c][c])[c]3;339.2038:[c]1[c][c]c2c([c]nc2c1[C][C]=C([C])[C])[C]([C]=C([C])[C])c3[c][c][c]c([c])[c]3;341.2362:[c]1[c][c]c(c([c])[C]([C]=C([C])[C])c2[c][c][c]c([c][c])[c]2)[c]c1[C][C]=C([C])[C];343.2377:[c]([c][c][c][C]([C]=C([C])[C])c1[c]nc(c([c])[C][C]=C([C])[C])c1[c][c])[c][c][c];356.2104:[c]1[c][c]c([C]([C]=C([C])[C])c2[c]nc(c([c])[C][C]=C([C])[C])c2[c])c3c1[c][c]n3 368.225248896 CNP0298686 C26H28N2 55.054:[C4H7]+;57.0699:[C4H7+H]+H+;69.0699:[C5H9]+;71.0846:[C5H9+H]+H+;79.054:[C6H7]+;81.0696:[C6H9]+;91.0545:[C7H8-H]+;95.0857:[C7H10]+H+;105.0698:[C8H9]+;107.0847:[C8H11]+;109.101:[C8H11+H]+H+;115.0392:[C8H6N-H]+;116.0698:[C9H10-2H]+;119.0857:[C9H12-H]+;121.1022:[C9H12]+H+;129.054:[C9H7N]+;131.0696:[C9H7N+H]+H+;133.102:[C10H12]+H+;147.1163:[C10H11N+H]+H+;195.0998:[C14H15N-2H]+;217.0683:[C15H11N2-2H]+;247.1385:[C18H18N-H]+;263.1699:[C19H22N-H]+;337.165:[C24H22N2-H]+;337.1982:[C26H26-H]+;338.2003:[C25H24N]+;339.2038:[C25H26N-H]+;341.2362:[C26H26+2H]+H+;343.2377:[C25H27N+H]+H+;356.2104:[C25H27N2]+H+ UHFFFAOYSA SAPBCEOFOQKBCC 237.29977628655 55.054_48.2;57.0699_31.7;69.0699_55.1;71.0846_23.8;79.054_18.6;81.0696_41.3;91.0545_19.3;95.0857_65.5;105.0698_13.8;107.0847_14.1;109.101_33.1;115.0392_44.8;116.0698_19.3;119.0857_20.3;121.1022_19.3;129.054_158.5;131.0696_16.5;133.102_22.7;147.1163_32.4;195.0998_34.4;217.0683_18.3;247.1385_16.5;263.1699_14.5;337.165_14.1;337.1982_18.9;338.2003_51.7;339.2038_27.6;341.2362_792.3;343.2377_17.9;356.2104_103.3 30 87 1644 1644_CNP0298686 0.6721626475658448 0.4054017093592508 InChI=1S/C26H28N2/c1-17(2)12-13-19-8-7-10-21-24(16-28-26(19)21)22(14-18(3)4)23-15-27-25-11-6-5-9-20(23)25/h5-12,14-16,22,27-28H,13H2,1-4H3 348.0;1324.0;448.0;348.0;448.0;1572.0;1224.0;796.0;2552.0;1574.0;1325.0;1672.0;2652.0;1224.0;2549.0;1224.0;1572.0;1224.0;1324.0;448.0;2649.0;1324.0;1224.0;696.0;796.0;2448.0;1672.0;896.0;1772.0;1772.0 2 55.054:C([C])([C])=[C];57.0699:C([C])([C])=[C];69.0699:[C][C]=C([C])[C];71.0846:[C][C]=C([C])[C];79.054:[C]([C]=[C][C])[c][c];81.0696:[C]([C]=C([C])[C])[c];91.0545:[c]([c])[c][C][C]=[C][C];95.0857:[C]([C]=C([C])[C])[c][c];105.0698:[c]([c][c])[c][C][C]=[C][C];107.0847:[c]([c])[c][C][C]=C([C])[C];109.101:[c]([c])[c][C][C]=C([C])[C];115.0392:[c]1[c][c]c2[c][c]nc2[c]1;116.0698:[C]([C]=C([C])[C])c([c])[c][c];119.0857:[c]([c][c])[c][C][C]=C([C])[C];121.1022:[c]([c][c])[c][C][C]=C([C])[C];129.054:[c]1[c][c]c2[c][c]nc2c1[C];131.0696:[c]1[c][c]c2[c][c]nc2c1[C];133.102:[c]([c][c][c])[c][C][C]=C([C])[C];147.1163:C([C])([C])=[C][C]c1[c]n[c]c1[c];195.0998:[c]1[c][c]c2c([c]nc2c1[C])[C][C]=C([C])[C];217.0683:[c]1[c][c]c2c([c]nc2[c]1)[C]c3[c]n[c]c3[c][c];247.1385:[c]1[c][c]c2c([c]nc2c1[C][C]=[C][C])[C]([C]=C([C])[C])[c];263.1699:[c]1[c][c]c2c([c]nc2c1[C][C]=C([C])[C])[C]([C]=C([C])[C])[c];337.165:[c]1[c][c]c2c([c]nc2[c]1)[C]([C]=C([C])[C])c3[c]nc4c([c][c][c]c34)[C][C]=[C];337.1982:[c]1[c][c]c(c([c])[C]([C]=C([C])[C])c([c])c2[c][c][c]c([C][C]=C([C])[C])[c]2)[c][c]1;338.2003:[c]1[c][c]c(c([c])[C]([C]=C([C])[C])c2[c]nc3c([c][c][c]c23)[C][C]=[C][C])[c][c]1;339.2038:[c]1[c][c]c([c][C]([C]=C([C])[C])c2[c]nc3c([c][c][c]c23)[C][C]=C([C])[C])[c][c]1;341.2362:[c]1[c][c]c(c([c])[C]([C]=C([C])[C])c([c])c2[c][c][c]c([C][C]=C([C])[C])[c]2)[c][c]1;343.2377:[c]([c][c][c]c([c])[C]([C]=C([C])[C])c1[c]nc([c][c])c1[c][c])[c][C][C]=C([C])[C];356.2104:[c]1[c][c]c2c([c]nc2c1[C][C]=C([C])[C])[C]([C]=C([C])[C])c3[c]nc([c][c])c3[c] 368.225248896 CNP0243139 C26H28N2 55.054:[C4H7]+;57.0699:[C4H7+H]+H+;69.0699:[C5H9]+;71.0846:[C5H9+H]+H+;79.054:[C6H7]+;81.0696:[C6H9]+;91.0545:[C7H8-H]+;95.0857:[C7H10]+H+;105.0698:[C8H9]+;107.0847:[C8H11]+;109.101:[C8H11+H]+H+;115.0392:[C8H6N-H]+;116.0698:[C9H10-2H]+;119.0857:[C9H12-H]+;121.1022:[C9H12]+H+;129.054:[C9H7N]+;131.0696:[C9H7N+H]+H+;133.102:[C10H12]+H+;147.1163:[C10H11N+H]+H+;195.0998:[C14H15N-2H]+;217.0683:[C15H11N2-2H]+;247.1385:[C18H19N-2H]+;263.1699:[C19H22N-H]+;337.165:[C24H22N2-H]+;337.1982:[C26H26-H]+;338.2003:[C25H24N]+;339.2038:[C25H26N-H]+;341.2362:[C26H26+2H]+H+;343.2377:[C25H27N+H]+H+;356.2104:[C25H27N2]+H+ UHFFFAOYSA MFLJSVIXUBIVEJ 237.15687689822096 55.054_48.2;57.0699_31.7;69.0699_55.1;71.0846_23.8;79.054_18.6;81.0696_41.3;91.0545_19.3;95.0857_65.5;105.0698_13.8;107.0847_14.1;109.101_33.1;115.0392_44.8;116.0698_19.3;119.0857_20.3;121.1022_19.3;129.054_158.5;131.0696_16.5;133.102_22.7;147.1163_32.4;195.0998_34.4;217.0683_18.3;247.1385_16.5;263.1699_14.5;337.165_14.1;337.1982_18.9;338.2003_51.7;339.2038_27.6;341.2362_792.3;343.2377_17.9;356.2104_103.3 30 87 1644 1644_CNP0243139 0.6721610653927657 0.3999337655168357 InChI=1S/C26H28N2/c1-18(2)11-12-19-9-6-10-22-23(17-28-25(19)22)26(3,4)15-13-20-7-5-8-21-14-16-27-24(20)21/h5-11,13-17,27-28H,12H2,1-4H3 348.0;1324.0;448.0;348.0;448.0;1572.0;1224.0;796.0;2552.0;1574.0;1325.0;1672.0;2652.0;1224.0;2549.0;1224.0;1572.0;1224.0;1324.0;448.0;1673.0;1324.0;1224.0;612.0;712.0;2448.0;1672.0;896.0;1672.0 2 55.054:C([C])([C])=[C];57.0699:C([C])([C])=[C];69.0699:[C][C]=C([C])[C];71.0846:[C][C]=C([C])[C];79.054:[C]([C]=[C][C])[c][c];81.0696:[C]([C]=C([C])[C])[c];91.0545:[c]([c])[c][C][C]=[C][C];95.0857:[C]([C]=C([C])[C])[c][c];105.0698:[c]([c][c])[c][C][C]=[C][C];107.0847:[c]([c])[c][C][C]=C([C])[C];109.101:[c]([c])[c][C][C]=C([C])[C];115.0392:[c]1[c][c]c2[c][c]nc2[c]1;116.0698:[c]1[c][c]c([c])[c]c1[C]=[C];119.0857:[c]([c][c])[c][C][C]=C([C])[C];121.1022:[c]([c][c])[c][C][C]=C([C])[C];129.054:[c]1[c][c]c2[c][c]nc2c1[C];131.0696:[c]1[c][c]c2[c][c]nc2c1[C];133.102:[c]([c][c][c])[c][C][C]=C([C])[C];147.1163:[C](=[C])C([C])([C])c1[c]n[c]c1[c];195.0998:[c]1[c][c]c2c([c]nc2c1[C])C([C])([C])[C]=[C];247.1385:[c]([c][c])[c][C]=[C]C([C])([C])c1[c]nc2c([c][c][c]c12)[C];263.1699:[c]1[c][c]c2c([c]nc2c1[C][C]=C([C])[C])C([C])([C])[C]=[C][c];337.165:[c]1[c][c]c2[c][c]nc2c1[C]=[C]C([C])([C])c3[c]nc4c([c][c][c]c34)[C][C]=[C];337.1982:[c]1[c][c]c([c][c])[c]c1[C]=[C]C([C])([C])c([c])c2[c][c][c]c([C][C]=C([C])[C])[c]2;338.2003:[c]1[c][c]c([c][c])[c]c1[C]=[C]C([C])([C])c2[c]nc3c([c][c][c]c23)[C][C]=[C][C];339.2038:[c]1[c][c]c([c])[c]c1[C]=[C]C([C])([C])c2[c]nc3c([c][c][c]c23)[C][C]=C([C])[C];341.2362:[c]1[c][c]c([c][c])[c]c1[C]=[C]C([C])([C])c([c])c2[c][c][c]c([C][C]=C([C])[C])[c]2;343.2377:[c]([c])c1[c][c]nc1c([c])[C]=[C]C([C])([C])c([c])[c][c][c][c][c][C][C]=C([C])[C];356.2104:[c]1[c][c]c2c([c]nc2c1[C][C]=C([C])[C])C([C])([C])[C]=[C]c([c])c3c([c])[c][c]n3 368.225248896 CNP0123953 C26H28N2 55.054:[C4H7]+;57.0699:[C4H7+H]+H+;69.0699:[C5H9]+;71.0846:[C5H9+H]+H+;79.054:[C6H7]+;81.0696:[C6H9]+;91.0545:[C7H8-H]+;95.0857:[C7H10]+H+;105.0698:[C8H9]+;107.0847:[C8H11]+;109.101:[C8H11+H]+H+;115.0392:[C8H6N-H]+;116.0698:[C9H6+H]+H+;119.0857:[C9H12-H]+;121.1022:[C9H12]+H+;129.054:[C9H7N]+;131.0696:[C9H7N+H]+H+;133.102:[C10H12]+H+;147.1163:[C10H11N+H]+H+;195.0998:[C14H15N-2H]+;247.1385:[C18H18N-H]+;263.1699:[C19H22N-H]+;337.165:[C24H22N2-H]+;337.1982:[C26H26-H]+;338.2003:[C25H24N]+;339.2038:[C25H26N-H]+;341.2362:[C26H26+2H]+H+;343.2377:[C25H27N+H]+H+;356.2104:[C25H27N2]+H+ UHFFFAOYSA RPMTXMOMVGUPIS 233.9581718735885 55.054_48.2;57.0699_31.7;69.0699_55.1;71.0846_23.8;79.054_18.6;81.0696_41.3;91.0545_19.3;95.0857_65.5;105.0698_13.8;107.0847_14.1;109.101_33.1;115.0392_44.8;116.0698_19.3;119.0857_20.3;121.1022_19.3;129.054_158.5;131.0696_16.5;133.102_22.7;147.1163_32.4;195.0998_34.4;247.1385_16.5;263.1699_14.5;337.165_14.1;337.1982_18.9;338.2003_51.7;339.2038_27.6;341.2362_792.3;343.2377_17.9;356.2104_103.3 29 87 1644 1644_CNP0123953 0.6748714923622868 0.3999337655168357 InChI=1S/C26H28N2/c1-18(2)8-10-21-6-5-7-22-23(17-28-25(21)22)26(3,4)14-12-19-9-11-20-13-15-27-24(20)16-19/h5-9,11-17,27-28H,10H2,1-4H3 348.0;1324.0;448.0;348.0;448.0;1572.0;1224.0;796.0;2552.0;1574.0;1325.0;1672.0;2652.0;1224.0;2549.0;1224.0;1572.0;1224.0;1324.0;448.0;1673.0;1324.0;1224.0;612.0;712.0;2448.0;1672.0;896.0;1672.0 2 55.054:C([C])([C])=[C];57.0699:C([C])([C])=[C];69.0699:[C][C]=C([C])[C];71.0846:[C][C]=C([C])[C];79.054:[C]([C]=[C][C])[c][c];81.0696:[C]([C]=C([C])[C])[c];91.0545:[c]([c])[c][C][C]=[C][C];95.0857:[C]([C]=C([C])[C])[c][c];105.0698:[c]([c][c])[c][C][C]=[C][C];107.0847:[c]([c])[c][C][C]=C([C])[C];109.101:[c]([c])[c][C][C]=C([C])[C];115.0392:[c]1[c][c][c]c2c1[c][c]n2;116.0698:[c]1[c]c([C]=[C])[c][c]c1[c];119.0857:[c]([c][c])[c][C][C]=C([C])[C];121.1022:[c]([c][c])[c][C][C]=C([C])[C];129.054:[c]1[c]c([C])[c]c2c1[c][c]n2;131.0696:[c]1[c]c([C])[c]c2c1[c][c]n2;133.102:[c]([c][c][c])[c][C][C]=C([C])[C];147.1163:[C](=[C])C([C])([C])c1[c]n[c]c1[c];195.0998:[c]1[c][c]c2c([c]nc2c1[C])C([C])([C])[C]=[C];247.1385:[c]1[c][c]c2c([c]nc2c1[C])C([C])([C])[C]=[C]c([c][c])[c];263.1699:[c]1[c][c]c2c([c]nc2c1[C][C]=C([C])[C])C([C])([C])[C]=[C][c];337.165:[c]1[c][c]c2c([c]nc2c1[C][C]=[C])C([C])([C])[C]=[C]c3[c][c]c4[c][c]nc4[c]3;337.1982:[c]1[c][c]c(c([c])C([C])([C])[C]=[C]c2[c][c]c([c][c])[c][c]2)[c]c1[C][C]=C([C])[C];338.2003:[c]1[c][c]c2c([c]nc2c1[C][C]=[C][C])C([C])([C])[C]=[C]c3[c][c]c([c][c])[c][c]3;339.2038:[c]1[c][c]c2c([c]nc2c1[C][C]=C([C])[C])C([C])([C])[C]=[C]c3[c][c]c([c])[c][c]3;341.2362:[c]1[c][c]c(c([c])C([C])([C])[C]=[C]c2[c][c]c([c][c])[c][c]2)[c]c1[C][C]=C([C])[C];343.2377:[c]([c])c1c([c]nc1c([c])[C][C]=C([C])[C])C([C])([C])[C]=[C]c([c][c][c][c][c])[c];356.2104:[C]([C]=C([C])[C])c([c])c1c([c])c([c]n1)C([C])([C])[C]=[C]c2[c][c]c3[c][c]nc3[c]2 368.225248896 CNP0381460 C26H28N2 55.054:[C4H7]+;57.0699:[C4H7+H]+H+;69.0699:[C5H9]+;71.0846:[C5H9+H]+H+;79.054:[C6H7]+;81.0696:[C6H9]+;91.0545:[C7H8-H]+;95.0857:[C7H10]+H+;105.0698:[C8H9]+;107.0847:[C8H11]+;109.101:[C8H11+H]+H+;115.0392:[C8H6N-H]+;116.0698:[C9H6+H]+H+;119.0857:[C9H12-H]+;121.1022:[C9H12]+H+;129.054:[C9H7N]+;131.0696:[C9H7N+H]+H+;133.102:[C10H12]+H+;147.1163:[C10H11N+H]+H+;195.0998:[C14H15N-2H]+;247.1385:[C18H18N-H]+;263.1699:[C19H22N-H]+;337.165:[C24H22N2-H]+;337.1982:[C26H26-H]+;338.2003:[C25H24N]+;339.2038:[C25H26N-H]+;341.2362:[C26H26+2H]+H+;343.2377:[C25H27N+H]+H+;356.2104:[C25H27N2]+H+ UHFFFAOYSA QLEWZPONEOHLMI 233.9581718735885 55.054_48.2;57.0699_31.7;69.0699_55.1;71.0846_23.8;79.054_18.6;81.0696_41.3;91.0545_19.3;95.0857_65.5;105.0698_13.8;107.0847_14.1;109.101_33.1;115.0392_44.8;116.0698_19.3;119.0857_20.3;121.1022_19.3;129.054_158.5;131.0696_16.5;133.102_22.7;147.1163_32.4;195.0998_34.4;247.1385_16.5;263.1699_14.5;337.165_14.1;337.1982_18.9;338.2003_51.7;339.2038_27.6;341.2362_792.3;343.2377_17.9;356.2104_103.3 29 87 1644 1644_CNP0381460 0.6756006424802545 0.3739887730853969 InChI=1S/C21H28N4O2/c1-14(26)22-12-17-10-16-8-9-25(17)13-19(16)21-11-20(23-24(21)2)15-4-6-18(27-3)7-5-15/h4-7,11,16-17,19H,8-10,12-13H2,1-3H3,(H,22,26) 1613.0;1713.0;2649.0;1224.0;753.0;360.0;460.0;920.0;2549.0;908.0;1918.0;1324.0;753.0;1670.0;1613.0;1381.0;1613.0;1685.0;1572.0;1021.0;1001.0;1021.0;1630.0;1918.0;653.0;1573.0;1426.0;1201.0;1158.0;853.0;1713.0 2 55.054:[C][C][C][C];57.0699:[C][C][C][C];79.054:[c][c]c([c])-[c][c];83.0486:[c]([c])c([c])O[C];91.0545:[c][c]c([c][c])-[c][c];95.0492:[c]1[c][c][c][c]c1[O];97.0662:[c]([c])c([c][c])O[C];101.06:C([C])(=N[C][C][N])[O];112.0756:C([C])(=N[C][C][C][C])[O];115.0392:[c]1[c]c([c][c][c]1)-c([c])[n];127.0754:C([C])(=N[C][C]([C])[N][C])[O];129.054:[c]1[c]c([c][c][c]1)-[c]nn[C];131.0696:[c][c]c([c])-c1[c][c]n([C])n1;133.0503:[c]1[c]c([c][c]c1O[C])-[c][n];139.0797:[C]1[C][C][C][C]([C]N=[C][O])[N]1;147.0651:[c]1[c]c([c][c]c1O[C])-c([c])[n];147.1163:[C]1[C][C]2[C][C]([C])N1[C][C]2[c][c];169.0476:[c]1[c]c([c][c]c1O[C])-c([c][c][C])[n];172.0671:[c]1[c]c([c][c]c1O[C])-c2[c][c]nn2;179.1108:[C]1[C][C]2[C][C]([C]N=[C][O])N1[C][C]2[c];179.1639:[C]1[C][C]2[C][C]([C])N1[C][C]2c([c])n[C];183.0634:[c]1[c]c([c][c]c1O[C])-c2[c]c([C])nn2;197.0793:[c]1[c]c([c][c]c1O[C])-c2[c]c([C][C])nn2;201.1161:[C]1[C][C]2[C][C]([C])N1[C][C]2c3[c][c]nn3[C];241.1148:[c]([c]c([c])-c1[c]c([C][C][N][C])n([C])n1)c([c])O[C];337.165:[c]1[c]c([c][c]c1O[C])-c2[c]c([C]3[C]N4[C][C][C]3[C][C]4[C]N=[C][O])nn2;337.1982:[c]1[c]c([c][c][c]1)-c2[c]c([C]3[C]N4[C][C][C]3[C][C]4[C]N=C([C])[O])n([C])n2;338.2003:[c]1[c]c([c][c][c]1)-c2[c]c([C]3[C]N4[C][C][C]3[C][C]4[C]N=C([C])[O])n([C])n2;339.2038:[c]1[c]c([c][c]c1[O])-c2[c]c([C]3[C]N4[C][C][C]3[C][C]4[C]N=[C][C])n([C])n2;343.2377:[c]1[c]c([c][c]c1O[C])-[c][c]c([C]2[C]N([C])[C]([C][C]2)[C]N=C([C])[O])n[C];356.2104:[c]1[c]c([c][c]c1O[C])-c2[c]c([C]3[C][N][C]([C][C]3[C])[C]N=C([C])[O])n([C])n2 368.221226136 CNP0010971 C21H28N4O2 55.054:[C4H7]+;57.0699:[C4H7+H]+H+;79.054:[C6H4+2H]+H+;83.0486:[C5H6O]+H+;91.0545:[C7H5+H]+H+;95.0492:[C6H4O+2H]+H+;97.0662:[C6H7O+H]+H+;101.06:[C4H7N2O+H]+H+;112.0756:[C6H10NO]+;115.0392:[C8H4N]+H+;127.0754:[C6H11N2O]+;129.054:[C8H6N2-H]+;131.0696:[C8H7N2]+;133.0503:[C8H7NO]+;139.0797:[C7H11N2O]+;147.0651:[C9H8NO]+H+;147.1163:[C10H14N-H]+;169.0476:[C11H9NO-2H]+;172.0671:[C10H8N2O]+;179.1108:[C10H14N2O]+H+;179.1639:[C11H17N2+H]+H+;183.0634:[C11H9N2O-2H]+;197.0793:[C12H11N2O-2H]+;201.1161:[C12H17N3-2H]+;241.1148:[C14H16N3O-H]+;337.165:[C19H22N4O2-H]+;337.1982:[C20H24N4O]+H+;338.2003:[C20H24N4O+H]+H+;339.2038:[C20H24N4O+2H]+H+;343.2377:[C20H26N3O2+2H]+H+;356.2104:[C20H26N4O2+H]+H+ UHFFFAOYSA JCRVYTQMEJTZEB 218.78055117259777 55.054_48.2;57.0699_31.7;79.054_18.6;83.0486_15.8;91.0545_19.3;95.0492_16.2;97.0662_14.1;101.06_155.0;112.0756_15.2;115.0392_44.8;127.0754_21.0;129.054_158.5;131.0696_16.5;133.0503_25.5;139.0797_19.6;147.0651_117.1;147.1163_32.4;169.0476_15.5;172.0671_20.0;179.1108_16.5;179.1639_19.3;183.0634_22.0;197.0793_124.0;201.1161_13.8;241.1148_15.5;337.165_14.1;337.1982_18.9;338.2003_51.7;339.2038_27.6;343.2377_17.9;356.2104_103.3 31 87 1644 1644_CNP0010971 0.6603667605214812 0.3730280446881883 InChI=1S/C20H32O6/c21-17(11-6-2-1-3-9-15-19(23)24)12-7-4-5-8-13-18(22)14-10-16-20(25)26/h2,4-8,12-13,17-19,21-24H,1,3,9-11,14-16H2,(H,25,26) 696.0;708.0;696.0;348.0;696.0;448.0;896.0;696.0;796.0;696.0;896.0;348.0;796.0;796.0;696.0;696.0;808.0;1072.0;972.0;808.0;712.0;612.0;696.0;696.0;348.0;348.0;708.0 2 55.054:[C]([C])=[C][C];57.0699:[C]([C])[C][C];69.0699:[C]([C][C])=[C][C];71.0846:[C]([C][C])=[C][C];79.054:[C](=[C][C]=[C])[C]=[C];81.0696:[C]([C][C][C][C])=[C];83.0486:[C](=[C])[C]=[C][C][O];85.1001:[C]([C][C][C][C])=[C];87.0439:[C][C][C]C(=O)[O];95.0492:[C](=[C])[C][C]([C]=[C])[O];95.0857:[C]([C][C][C][C])=[C][C];97.0662:[C](=[C])[C][C]([C]=[C])[O];97.1013:[C]([C][C][C][C])=[C][C];101.06:[C]([C][C]C(=O)[O])[C];111.044:[C]([C][C]C(=O)[O])[C][C];113.0591:[C]([C][C]C(=O)[O])[C][C];127.0754:[C](=[C])[C][C][C][C]C(=O)[O];129.054:[C]([C][C]C(=O)[O])[C]([C])[O];131.0696:[C]([C][C]C(=O)[O])[C]([C])[O];139.0797:[C](=[C][C]=[C][C][O])[C]=[C][C][O];179.1108:[C](=[C][C]=[C][C]([C][C]=[C])[O])[C]=[C][C][O];195.0998:[C](=[C][C]=[C])[C]=[C][C]([C][C][C]C(=O)[O])[O];225.1107:[C](=[C][C]=[C][C][O])[C]=[C][C]([C][C][C]C(=O)[O])[O];247.1385:[C](=[C][C]=[C][C][C][C]=[C])[C]=[C][C]([C][C][C]C(=O)[O])[O];263.1699:[C]([C][C][C][C][C]([O])[O])=[C][C][C][C]=[C][C]=[C][C]=[C][C][O];323.226:[C]([C][C][C][C][C]([O])[O])=[C][C][C]([C]=[C][C]=[C][C]=[C][C]([C][C][C])[O])[O];324.23:[C]([C][C][C][C][C]([O])[O])=[C][C][C]([C]=[C][C]=[C][C]=[C][C]([C][C][C])[O])[O] 368.219888744 CNP0001659 C20H32O6 55.054:[C4H6]+H+;57.0699:[C4H8]+H+;69.0699:[C5H8]+H+;71.0846:[C5H8+2H]+H+;79.054:[C6H6]+H+;81.0696:[C6H10-H]+;83.0486:[C5H6O]+H+;85.1001:[C6H10+2H]+H+;87.0439:[C4H7O2]+;95.0492:[C6H8O-H]+;95.0857:[C7H12-H]+;97.0662:[C6H8O]+H+;97.1013:[C7H12]+H+;101.06:[C5H7O2+H]+H+;111.044:[C6H8O2-H]+;113.0591:[C6H8O2]+H+;127.0754:[C7H9O2+H]+H+;129.054:[C6H10O3-H]+;131.0696:[C6H10O3]+H+;139.0797:[C8H10O2]+H+;179.1108:[C11H14O2]+H+;195.0998:[C11H15O3]+;225.1107:[C12H17O4]+;247.1385:[C15H19O3]+;263.1699:[C16H22O3]+H+;323.226:[C19H30O4]+H+;324.23:[C19H30O4+H]+H+ UHFFFAOYSA ZZSBUQYGAPWEOJ 218.2185324613556 55.054_48.2;57.0699_31.7;69.0699_55.1;71.0846_23.8;79.054_18.6;81.0696_41.3;83.0486_15.8;85.1001_41.3;87.0439_48.2;95.0492_16.2;95.0857_65.5;97.0662_14.1;97.1013_21.0;101.06_155.0;111.044_96.5;113.0591_16.2;127.0754_21.0;129.054_158.5;131.0696_16.5;139.0797_19.6;179.1108_16.5;195.0998_34.4;225.1107_32.7;247.1385_16.5;263.1699_14.5;323.226_230.8;324.23_68.9 27 87 1644 1644_CNP0001659 0.6670603923889952 0.3717263672816446 InChI=1S/C21H28N4O2/c1-14(26)22-12-16-10-15-8-9-25(16)13-18(15)20-11-19(23-24(20)2)17-6-4-5-7-21(17)27-3/h4-7,11,15-16,18H,8-10,12-13H2,1-3H3,(H,22,26) 1613.0;1713.0;1224.0;753.0;360.0;460.0;920.0;908.0;1918.0;1324.0;753.0;1670.0;1613.0;1381.0;1613.0;1685.0;1572.0;1021.0;1001.0;1021.0;1630.0;1918.0;653.0;1573.0;1426.0;1201.0;1158.0;853.0;1713.0 2 55.054:[C][C][C][C];57.0699:[C][C][C][C];83.0486:[c]([c])[c][c]O[C];95.0492:[c]1[c][c][c]c([c]1)[O];97.0662:[c]([c][c])[c][c]O[C];101.06:C([C])(=N[C][C][N])[O];112.0756:C([C])(=N[C][C][C][C])[O];115.0392:[c]1[c][c]c(-c([c])[n])[c][c]1;127.0754:C([C])(=N[C][C]([C])[N][C])[O];129.054:[c]1[c][c]c(-[c]nn[C])[c][c]1;131.0696:[c][c][c][c]-c1[c][c]n([C])n1;133.0503:[c]1[c][c]c(-[c][n])c([c]1)O[C];139.0797:[C]1[C][C][C][C]([C]N=[C][O])[N]1;147.0651:[c]1[c][c]c(-c([c])[n])c([c]1)O[C];147.1163:[C]1[C][C]2[C][C]([C])N1[C][C]2[c][c];169.0476:[c]1[c][c]c(-c([c][c][C])[n])c([c]1)O[C];172.0671:[c]1[c][c]c(-c2[c][c]nn2)c([c]1)O[C];179.1108:[C]1[C][C]2[C][C]([C]N=[C][O])N1[C][C]2[c];179.1639:[C]1[C][C]2[C][C]([C])N1[C][C]2c([c])n[C];183.0634:[c]1[c][c]c(-c2[c]c([C])nn2)c([c]1)O[C];197.0793:[c]1[c][c]c(-c2[c]c([C][C])nn2)c([c]1)O[C];201.1161:[C]1[C][C]2[C][C]([C])N1[C][C]2c3[c][c]nn3[C];241.1148:[c]([c])c(-c1[c]c([C][C][N][C])n([C])n1)c([c][c])O[C];337.165:[c]1[c][c]c(-c2[c]c([C]3[C]N4[C][C][C]3[C][C]4[C]N=[C][O])nn2)c([c]1)O[C];337.1982:[c]1[c][c]c(-c2[c]c([C]3[C]N4[C][C][C]3[C][C]4[C]N=C([C])[O])n([C])n2)[c][c]1;338.2003:[c]1[c][c]c(-c2[c]c([C]3[C]N4[C][C][C]3[C][C]4[C]N=C([C])[O])n([C])n2)[c][c]1;339.2038:[c]1[c][c]c(-c2[c]c([C]3[C]N4[C][C][C]3[C][C]4[C]N=[C][C])n([C])n2)c([c]1)[O];343.2377:[c]1[c][c]c(-[c][c]c([C]2[C]N([C])[C]([C][C]2)[C]N=C([C])[O])n[C])c([c]1)O[C];356.2104:[c]1[c][c]c(-c2[c]c([C]3[C][N][C]([C][C]3[C])[C]N=C([C])[O])n([C])n2)c([c]1)O[C] 368.221226136 CNP0258612 C21H28N4O2 55.054:[C4H7]+;57.0699:[C4H7+H]+H+;83.0486:[C5H6O]+H+;95.0492:[C6H4O+2H]+H+;97.0662:[C6H7O+H]+H+;101.06:[C4H7N2O+H]+H+;112.0756:[C6H10NO]+;115.0392:[C8H4N]+H+;127.0754:[C6H11N2O]+;129.054:[C8H6N2-H]+;131.0696:[C8H7N2]+;133.0503:[C8H7NO]+;139.0797:[C7H11N2O]+;147.0651:[C9H8NO]+H+;147.1163:[C10H14N-H]+;169.0476:[C11H9NO-2H]+;172.0671:[C10H8N2O]+;179.1108:[C10H14N2O]+H+;179.1639:[C11H17N2+H]+H+;183.0634:[C11H9N2O-2H]+;197.0793:[C12H11N2O-2H]+;201.1161:[C12H17N3-2H]+;241.1148:[C14H16N3O-H]+;337.165:[C19H22N4O2-H]+;337.1982:[C20H24N4O]+H+;338.2003:[C20H24N4O+H]+H+;339.2038:[C20H24N4O+2H]+H+;343.2377:[C20H26N3O2+2H]+H+;356.2104:[C20H26N4O2+H]+H+ UHFFFAOYSA MNGJYIHESBYIPS 217.45706120620773 55.054_48.2;57.0699_31.7;83.0486_15.8;95.0492_16.2;97.0662_14.1;101.06_155.0;112.0756_15.2;115.0392_44.8;127.0754_21.0;129.054_158.5;131.0696_16.5;133.0503_25.5;139.0797_19.6;147.0651_117.1;147.1163_32.4;169.0476_15.5;172.0671_20.0;179.1108_16.5;179.1639_19.3;183.0634_22.0;197.0793_124.0;201.1161_13.8;241.1148_15.5;337.165_14.1;337.1982_18.9;338.2003_51.7;339.2038_27.6;343.2377_17.9;356.2104_103.3 29 87 1644 1644_CNP0258612 0.6597534696983575 0.369116605818293 InChI=1S/C21H28N4O2/c1-27-20-9-8-16(14-19(20)25-13-5-10-23-25)21(26)22-15-17-6-4-12-24-11-3-2-7-18(17)24/h5,8-10,13-14,17-18H,2-4,6-7,11-12,15H2,1H3,(H,22,26) 753.0;1684.0;653.0;958.0;1058.0;1629.0;1213.0;360.0;1101.0;460.0;920.0;2550.0;1529.0;1121.0;1729.0;753.0;1837.0;1001.0;2037.0;1684.0;1584.0;1572.0;1369.0;1001.0;1324.0;973.0;448.0;1201.0;808.0;973.0;1156.0;1058.0 2 55.054:[C]([C][C])[C];57.0699:[C]([C][C])[C];69.0699:[C]([C][C])[C][C];71.0846:[C]([C][C])[C][C];83.0486:[c]([c])c([c])O[C];86.0961:[C]([C])[C][N][C][C];95.0189:c([c])([c]-n[n])O[C];95.0492:[c]([c])c([c][c])O[C];97.0662:[c]([c])c([c][c])O[C];111.044:[c]([c][c][C][O])[c]O[C];112.0756:[C]([C][C])[C][C]N=[C][O];113.0591:[c]([c][c][C][O])[c]O[C];115.0392:[c]1[c][c]n(-c([c])[c][c])n1;129.054:[c]([c])[c]c([c])-n1[c][c][c]n1;131.0696:[c][c][c][c][c]-n1[c][c][c]n1;133.0503:[c]1[c][c][c]c(c1O[C])-n[c];139.0797:[C]1[C][C][N][C][C]1[C]N=[C][O];147.0651:[c]1[c][c]n(-c([c])c([c])O[C])n1;169.0476:[c]1[c]c([c]c([c]1)-n2[c][c][c]n2)[C][O];172.0671:[c]1[c][c][c]c(c1O[C])-n2[c][c][c]n2;179.1108:[C][C][C][C]1[C]([C][C][C][N]1)[C]N=[C][O];179.1639:[C]1[C][C][C]2[C]([C][C][C]N2[C]1)[C]N=[C];183.0634:[c]1[c]c([c]c(c1O[C])-n2[c][c][c]n2)[C];241.1148:[c]1[c]c([c]c(c1O[C])-n2[c][c][c]n2)[C]=N[C][C][C];247.1385:[C]1[C][C][N][C][C]1[C]N=C(c2[c][c]c([c][c]2)O[C])[O];263.1699:[C]1[C][C][C]2[C]([C][C][C]N2[C]1)[C]N=C([c][c][c][c][O])[O];337.165:[C][C][C][C]1[C]([C][C][C][N]1)[C]N=C(c2[c][c]c(c([c]2)-n3[c][c][c]n3)[O])[O];337.1982:[C]1[C][C][C]2[C]([C][C][C]N2[C]1)[C]N=C(c3[c][c][c]c([c]3)-n4[c][c][c]n4)[O];338.2003:[C]1[C][C][C]2[C]([C][C][C]N2[C]1)[C]N=C(c3[c][c][c]c([c]3)-n4[c][c][c]n4)[O];339.2038:[C]1[C][C][C]2[C]([C][C][C]N2[C]1)[C]N=[C]c3[c][c]c(c([c]3)-n4[c][c][c]n4)[O];343.2377:[C]1[C][C][C]2[C]([C][C][C]N2[C]1)[C]N=C(c3[c][c]c(c([c]3)-n[c][c])O[C])[O];356.2104:[C][C][C][C]1[C]([C][C][C][N]1)[C]N=C(c2[c][c]c(c([c]2)-n3[c][c][c]n3)O[C])[O] 368.221226136 CNP0114289 C21H28N4O2 55.054:[C4H8-H]+;57.0699:[C4H8]+H+;69.0699:[C5H9]+;71.0846:[C5H9+H]+H+;83.0486:[C5H5O+H]+H+;86.0961:[C5H10N+H]+H+;95.0189:[C4H4N2O-H]+;95.0492:[C6H6O]+H+;97.0662:[C6H6O+2H]+H+;111.044:[C6H6O2]+H+;112.0756:[C6H10NO]+;113.0591:[C6H6O2+2H]+H+;115.0392:[C7H4N2-H]+;129.054:[C8H5N2]+;131.0696:[C8H6N2]+H+;133.0503:[C8H7NO]+;139.0797:[C7H11N2O]+;147.0651:[C8H8N2O-H]+;169.0476:[C10H5N2O]+;172.0671:[C10H9N2O-H]+;179.1108:[C10H17N2O-2H]+;179.1639:[C11H17N2+H]+H+;183.0634:[C11H7N2O]+;241.1148:[C14H13N3O+H]+H+;247.1385:[C14H17N2O2+H]+H+;263.1699:[C15H21N2O2+H]+H+;337.165:[C19H23N4O2-2H]+;337.1982:[C20H24N4O]+H+;338.2003:[C20H24N4O+H]+H+;339.2038:[C20H24N4O+2H]+H+;343.2377:[C20H27N3O2+H]+H+;356.2104:[C20H26N4O2+H]+H+ UHFFFAOYSA RCZGDSPUHGESFM 215.93037085486213 55.054_48.2;57.0699_31.7;69.0699_55.1;71.0846_23.8;83.0486_15.8;86.0961_18.6;95.0189_65.5;95.0492_16.2;97.0662_14.1;111.044_96.5;112.0756_15.2;113.0591_16.2;115.0392_44.8;129.054_158.5;131.0696_16.5;133.0503_25.5;139.0797_19.6;147.0651_117.1;169.0476_15.5;172.0671_20.0;179.1108_16.5;179.1639_19.3;183.0634_22.0;241.1148_15.5;247.1385_16.5;263.1699_14.5;337.165_14.1;337.1982_18.9;338.2003_51.7;339.2038_27.6;343.2377_17.9;356.2104_103.3 32 87 1644 1644_CNP0114289 0.6561449314311434 0.3614265016683551 InChI=1S/C23H30NO3/c1-16(2)24(5,17(3)4)14-15-26-23(25)22-18-10-6-8-12-20(18)27-21-13-9-7-11-19(21)22/h6-13,16-17,22H,14-15H2,1-5H3/q+1 1224.0;1280.0;753.0;653.0;1025.0;1025.0;853.0;1101.0;1156.0;2044.0;2144.0 2 86.0961:[C]([C])([C])[N+]([C])[C];87.0439:[C]([C])OC([C])=O;91.0545:[c]1[c][c]c([c][c]1)[C];147.1163:[C]([C][N+]([C])[C]([C])[C])O[C]=O;191.037:[c]1[c][c]c([c][c]1)[C](c2[c][c][c][c][c]2)[C]=O;337.165:[c]1[c][c]c2c([c]1)Oc3[c][c][c][c]c3[C]2C(=O)O[C][C][N+]([C][C])[C]([C])[C];337.1982:[c]1[c][c]c([c][c]1)[C](c2[c][c][c][c][c]2)C(=O)O[C][C][N+]([C]([C])[C])[C]([C])[C];338.2003:[c]1[c][c]c([c][c]1)[C](c2[c][c][c][c][c]2)C(=O)O[C][C][N+]([C]([C])[C])[C]([C])[C];341.2362:[c]1[c][c]c([c][c]1)[C](c([c])[c][c][c])C(=O)O[C][C][N+]([C])([C]([C])[C])[C]([C])[C];342.241:[c]1[c][c]c([c][c]1)[C](c([c])[c][c][c])C(=O)O[C][C][N+]([C])([C]([C])[C])[C]([C])[C];356.2104:[c]1[c][c]c2c([c]1)Oc([c][c])c([c])[C]2C(=O)O[C][C][N+]([C])([C]([C])[C])[C]([C])[C] 368.22202024009 CNP0335018 C23H30NO3+ 86.0961:[C5H12N]+;87.0439:[C4H5O2+H]+H+;91.0545:[C7H5+H]+H+;147.1163:[C7H14NO2+2H]+H+;191.037:[C14H9O-2H]+;337.165:[C21H24NO3-H]+;337.1982:[C22H27NO2]+;338.2003:[C22H27NO2]+H+;341.2362:[C22H29NO2+H]+H+;342.241:[C22H29NO2+2H]+H+;356.2104:[C22H29NO3]+H+ UHFFFAOYSA VVWYOYDLCMFIEM 211.4317191690964 86.0961_18.6;87.0439_48.2;91.0545_19.3;147.1163_32.4;191.037_18.3;337.165_14.1;337.1982_18.9;338.2003_51.7;341.2362_792.3;342.241_130.9;356.2104_103.3 11 87 1644 1644_CNP0335018 0.6573962769774351 0.3372122038133978 InChI=1S/C21H28N4O2/c1-21(27)10-11-25(14-15-12-22-24(2)13-15)18(16-6-4-3-5-7-16)19(21)23-20(26)17-8-9-17/h3-7,12-13,17-19,27H,8-11,14H2,1-2H3,(H,23,26) 1370.0;1013.0;1213.0;448.0;1158.0;753.0;765.0;865.0;653.0;1022.0;305.0;1121.0;405.0;753.0;1058.0;1101.0;1466.0;1144.0;1977.0;1101.0;2077.0;1001.0;1044.0;1449.0;753.0;1058.0;1213.0;696.0 2 55.054:[C][C][C][C];57.0699:[C][C][C][C];79.054:[c]1[c][c][c][c][c]1;83.0486:[C][C]C([C])([C])[O];91.0545:[c]1[c][c][c]c([c]1)[C];95.0492:c1([c]nn([C])[c]1)[C];97.0662:c1([c]nn([C])[c]1)[C];105.0698:[c]1[c][c][c]c([c]1)[C][C];112.0756:[C]1[C][C]1C(=N[C][C])[O];115.0392:[c]1[c][c][c]c([c]1)[C][C][N];116.0698:C([C])([C])([C]N=[C][O])[O];129.054:[c]1[c][c][c]c([c]1)[C][N][C][c];131.0696:[c]1[c][c][c]c([c]1)[C][N][C][C];133.0503:[C]1[C][C]1C(=N[C][C][c][c])[O];147.0651:[c]1[c][c][c]c([c]1)[C][C]N=[C][O];147.1163:[c]1[c][c][c]c([c]1)[C]N([C][C])[C];172.0671:[c]1[c][c][c]c([c]1)[C][C]N=C([C][C])[O];201.1161:[c]1[c][c][c]c([c]1)[C][N][C]c2[c]nn([C])[c]2;211.1022:[c]1[c][c][c]c([c]1)[C]([C])[N][C]c2[c]nn([C])[c]2;225.1107:[c]1[c][c][c]c([c]1)[C][C](C([C])([C])[O])N=[C][C]2[C][C]2;247.1385:[c]1[c][c][c]c([c]1)[C]2[C](C([C])([C][C]N2[C])[O])N=[C][O];263.1699:[C]1[C][C]1C(=N[C]2[C]N([C][C]C2([C])[O])[C]c([c][n])[c])[O];337.165:[c]1[c][c][c]c([c]1)[C]2[C]([C]([C][C]N2[C]c3[c]nn[c]3)[O])N=C([C]4[C][C]4)[O];337.1982:[c]1[c][c][c]c([c]1)[C]2[C](C([C])([C][C]N2[C]c3[c]nn[c]3)[O])N=[C][C]4[C][C]4;338.2003:[c]1[c][c][c]c([c]1)[C]2[C](C([C])([C][C]N2[C]c3[c]nn[c]3)[O])N=[C][C]4[C][C]4;339.2038:[c]1[c][c][c]c([c]1)[C]2[C](C([C])([C][C]N2[C]c([c][n])[c])[O])N=C([C]3[C][C]3)[O];343.2377:[c]1[c][c][c]c([c]1)[C]2[C](C([C])([C][C]N2[C][c][c]n[C])[O])N=C([C]3[C][C]3)[O];356.2104:[c]1[c][c][c]c([c]1)[C]([C](C([C])([C])[O])N=C([C]2[C][C]2)[O])[N][C]c3[c]nn([C])[c]3 368.221226136 CNP0016672 C21H28N4O2 55.054:[C4H6]+H+;57.0699:[C4H6+2H]+H+;79.054:[C6H5+H]+H+;83.0486:[C5H9O-2H]+;91.0545:[C7H6]+H+;95.0492:[C5H7N2]+;97.0662:[C5H7N2+H]+H+;105.0698:[C8H7+H]+H+;112.0756:[C6H8NO+H]+H+;115.0392:[C8H7N-2H]+;116.0698:[C5H8NO2+H]+H+;129.054:[C9H8N-H]+;131.0696:[C9H10N-H]+;133.0503:[C8H9NO-2H]+;147.0651:[C9H8NO]+H+;147.1163:[C10H12N]+H+;172.0671:[C11H11NO-H]+;201.1161:[C12H13N3+H]+H+;211.1022:[C13H14N3-H]+;225.1107:[C15H17NO-2H]+;247.1385:[C14H18N2O2]+H+;263.1699:[C14H20N3O2]+H+;337.165:[C19H22N4O2-H]+;337.1982:[C20H23N4O+H]+H+;338.2003:[C20H23N4O+2H]+H+;339.2038:[C20H25N3O2]+;343.2377:[C20H27N3O2+H]+H+;356.2104:[C20H26N4O2+H]+H+ UHFFFAOYSA NNOHHAITGJBNKN 197.26654146266463 55.054_48.2;57.0699_31.7;79.054_18.6;83.0486_15.8;91.0545_19.3;95.0492_16.2;97.0662_14.1;105.0698_13.8;112.0756_15.2;115.0392_44.8;116.0698_19.3;129.054_158.5;131.0696_16.5;133.0503_25.5;147.0651_117.1;147.1163_32.4;172.0671_20.0;201.1161_13.8;211.1022_14.5;225.1107_32.7;247.1385_16.5;263.1699_14.5;337.165_14.1;337.1982_18.9;338.2003_51.7;339.2038_27.6;343.2377_17.9;356.2104_103.3 28 87 1644 1644_CNP0016672 0.6444268694050869 0.3354610261441376 InChI=1S/C20H32O6/c21-17(11-6-2-1-3-9-15-19(23)24)12-7-4-5-8-13-18(22)14-10-16-20(25)26/h2,4-6,8,13,17-18,21-22H,1,3,7,9-12,14-16H2,(H,23,24)(H,25,26) 696.0;708.0;796.0;348.0;696.0;448.0;896.0;796.0;696.0;696.0;896.0;348.0;796.0;696.0;696.0;796.0;348.0;1072.0;712.0;348.0;712.0;612.0;796.0;708.0;908.0 2 55.054:[C]([C])[C][C];57.0699:[C]([C])[C][C];69.0699:[C]([C][C])=[C][C];71.0846:[C]([C][C])=[C][C];79.054:[C](=[C][C][C])[C]=[C];81.0696:[C]([C][C][C][C])=[C];83.0486:[C](=[C])[C]=[C][C][O];85.1001:[C]([C][C][C])=[C][C];87.0439:[C]([C])[C]C(=O)[O];95.0492:[C](=[C])[C]=[C][C]([C])[O];95.0857:[C]([C][C][C][C])=[C][C];97.0662:[C](=[C])[C]=[C][C]([C])[O];97.1013:[C]([C][C][C][C])=[C][C];101.06:[C]([C])[C][C]C(=O)[O];111.044:[C]([C][C]C(=O)[O])[C][C];113.0591:[C][C][C][C][C]C(=O)[O];127.0754:[C]([C][C][C][C]C(=O)[O])=[C];129.054:[C]([C][C]C(=O)[O])[C]([C])[O];131.0696:[C]([C][C]C(=O)[O])[C]([C])[O];139.0797:[C](=[C][C][C][C][O])[C]=[C][C][O];179.1108:[C](=[C][C][C])[C]=[C][C][C][C][C]C(=O)[O];247.1385:[C](=[C][C][C][C][C][C]=[C])[C]=[C][C]([C][C][C]C(=O)[O])[O];263.1699:[C]([C])=[C][C][C][C][C][C]=[C][C]=[C][C]([C][C][C]C(=O)[O])[O];323.226:[C]([C][C][C][C])=[C][C][C]([C][C][C]=[C][C]=[C][C]([C][C][C]C(=O)[O])[O])[O];324.23:[C]([C][C][C][C])=[C][C][C]([C][C][C]=[C][C]=[C][C]([C][C][C]C(=O)[O])[O])[O] 368.219888744 CNP0368627 C20H32O6 55.054:[C4H7]+;57.0699:[C4H7+H]+H+;69.0699:[C5H8]+H+;71.0846:[C5H8+2H]+H+;79.054:[C6H8-H]+;81.0696:[C6H9]+;83.0486:[C5H6O]+H+;85.1001:[C6H10+2H]+H+;87.0439:[C4H7O2]+;95.0492:[C6H8O-H]+;95.0857:[C7H11]+;97.0662:[C6H8O]+H+;97.1013:[C7H11+H]+H+;101.06:[C5H9O2]+;111.044:[C6H8O2-H]+;113.0591:[C6H10O2-H]+;127.0754:[C7H11O2]+;129.054:[C6H10O3-H]+;131.0696:[C6H10O3]+H+;139.0797:[C8H12O2-H]+;179.1108:[C11H14O2]+H+;247.1385:[C15H21O3-2H]+;263.1699:[C16H23O3]+;323.226:[C19H30O4]+H+;324.23:[C19H30O4+H]+H+ UHFFFAOYSA BCZGHMCTSJAJRR 196.24211601662483 55.054_48.2;57.0699_31.7;69.0699_55.1;71.0846_23.8;79.054_18.6;81.0696_41.3;83.0486_15.8;85.1001_41.3;87.0439_48.2;95.0492_16.2;95.0857_65.5;97.0662_14.1;97.1013_21.0;101.06_155.0;111.044_96.5;113.0591_16.2;127.0754_21.0;129.054_158.5;131.0696_16.5;139.0797_19.6;179.1108_16.5;247.1385_16.5;263.1699_14.5;323.226_230.8;324.23_68.9 25 87 1644 1644_CNP0368627 0.650292781175701 0.3307973106644056 InChI=1S/C21H28N4O2/c1-21(27)10-12-25(14-17-22-11-13-24(17)2)18(15-6-4-3-5-7-15)19(21)23-20(26)16-8-9-16/h3-7,11,13,16,18-19,27H,8-10,12,14H2,1-2H3,(H,23,26) 1574.0;1013.0;1213.0;448.0;1158.0;753.0;765.0;865.0;653.0;1213.0;305.0;1325.0;405.0;753.0;1058.0;1101.0;1466.0;1144.0;1101.0;2077.0;1001.0;1044.0;1449.0;753.0;1058.0;1213.0;2039.0;696.0 2 55.054:[C][C][C][C];57.0699:[C][C][C][C];79.054:[c]1[c][c][c][c][c]1;83.0486:[C][C]C([C])([C])[O];91.0545:[c]1[c][c][c]c([c]1)[C];95.0492:[c]1[c]nc([C])n1[C];97.0662:[c]1[c]nc([C])n1[C];105.0698:[c]1[c][c][c]c([c]1)[C][C];112.0756:[C]1[C][C]1C(=N[C][C])[O];115.0392:[c]1[c][c][c]c([c]1)[C][C][N];116.0698:C([C])([C])([C]N=[C][O])[O];131.0696:[c]1[c][c][c]c([c]1)[C][N][C][C];133.0503:[C]1[C][C]1C(=N[C][C][c][c])[O];147.0651:[c]1[c][c][c]c([c]1)[C][C]N=[C][O];147.1163:[c]1[c][c][c]c([c]1)[C]N([C][C])[C];172.0671:[c]1[c][c][c]c([c]1)[C][C]N=C([C][C])[O];201.1161:[c]1[c][c][c]c([c]1)[C][N][C]c2n[c][c]n2[C];211.1022:[c]1[c][c][c]c([c]1)[C]([C])[N][C]c2n[c][c]n2[C];225.1107:[c]1[c][c][c]c([c]1)[C][C](C([C])([C])[O])N=[C][C]2[C][C]2;241.1148:[c]1[c][c][c]c([c]1)[C]2[C](C([C])([C][C]N2[C][c][n])[O])[N];247.1385:[c]1[c][c][c]c([c]1)[C]2[C](C([C])([C][C]N2[C])[O])N=[C][O];263.1699:[C]1[C][C]1C(=N[C]2[C]N([C][C]C2([C])[O])[C][c]n[c][c])[O];337.165:[c]1[c][c][c]c([c]1)[C]2[C]([C]([C][C]N2[C]c3n[c][c]n3)[O])N=C([C]4[C][C]4)[O];337.1982:[c]1[c][c][c]c([c]1)[C]2[C](C([C])([C][C]N2[C]c3n[c][c]n3)[O])N=[C][C]4[C][C]4;338.2003:[c]1[c][c][c]c([c]1)[C]2[C](C([C])([C][C]N2[C]c3n[c][c]n3)[O])N=[C][C]4[C][C]4;339.2038:[c]1[c][c][c]c([c]1)[C]([C](C([C])([C])[O])N=[C][C]2[C][C]2)[N][C]c3n[c][c]n3[C];343.2377:[c]1[c][c][c]c([c]1)[C]2[C](C([C])([C][C]N2[C][c]n([C])[c])[O])N=C([C]3[C][C]3)[O];356.2104:[c]1[c][c][c]c([c]1)[C]([C](C([C])([C])[O])N=C([C]2[C][C]2)[O])[N][C]c3n[c][c]n3[C] 368.221226136 CNP0267247 C21H28N4O2 55.054:[C4H6]+H+;57.0699:[C4H6+2H]+H+;79.054:[C6H5+H]+H+;83.0486:[C5H9O-2H]+;91.0545:[C7H6]+H+;95.0492:[C5H7N2]+;97.0662:[C5H7N2+H]+H+;105.0698:[C8H7+H]+H+;112.0756:[C6H8NO+H]+H+;115.0392:[C8H7N-2H]+;116.0698:[C5H8NO2+H]+H+;131.0696:[C9H10N-H]+;133.0503:[C8H9NO-2H]+;147.0651:[C9H8NO]+H+;147.1163:[C10H12N]+H+;172.0671:[C11H11NO-H]+;201.1161:[C12H13N3+H]+H+;211.1022:[C13H14N3-H]+;225.1107:[C15H17NO-2H]+;241.1148:[C14H17N3O-2H]+;247.1385:[C14H18N2O2]+H+;263.1699:[C14H20N3O2]+H+;337.165:[C19H22N4O2-H]+;337.1982:[C20H23N4O+H]+H+;338.2003:[C20H23N4O+2H]+H+;339.2038:[C20H24N4O+2H]+H+;343.2377:[C20H27N3O2+H]+H+;356.2104:[C20H26N4O2+H]+H+ UHFFFAOYSA QCNWFZFUUPDGMP 193.5138783886601 55.054_48.2;57.0699_31.7;79.054_18.6;83.0486_15.8;91.0545_19.3;95.0492_16.2;97.0662_14.1;105.0698_13.8;112.0756_15.2;115.0392_44.8;116.0698_19.3;131.0696_16.5;133.0503_25.5;147.0651_117.1;147.1163_32.4;172.0671_20.0;201.1161_13.8;211.1022_14.5;225.1107_32.7;241.1148_15.5;247.1385_16.5;263.1699_14.5;337.165_14.1;337.1982_18.9;338.2003_51.7;339.2038_27.6;343.2377_17.9;356.2104_103.3 28 87 1644 1644_CNP0267247 0.6424404373904774 0.3295531724583306 InChI=1S/C26H28N2/c1-18(2)14-15-20-10-9-12-22-24(17-28-26(20)22)23(16-19(3)4)21-11-7-5-6-8-13-25(21)27/h9-14,16-17,21,23,25,28H,15,27H2,1-4H3 348.0;1308.0;448.0;2650.0;348.0;448.0;1244.0;1044.0;796.0;1531.0;753.0;696.0;1672.0;1224.0;2386.0;960.0;1508.0;1408.0;1224.0;1324.0;448.0;1508.0;1308.0;1224.0;696.0;796.0;1508.0;1308.0;2649.0;896.0;1772.0;1308.0 2 55.054:C([C])([C])=[C];57.0699:C([C])([C])=[C];69.0699:[C][C]=C([C])[C];71.0846:[C][C]=C([C])[C];79.054:C([C])([C])=[C][C][C];81.0696:C([C])([C])=[C][C][C];91.0545:[c]([c])[c][C][C]=[C][C];95.0857:[C]([C]=C([C])[C])[c][c];97.1013:C([C])([C])=[C][C][C][C];105.0698:[C](=[C])[C][C][C]=C([C])[C];107.0847:[c]([c])[c][C][C]=C([C])[C];109.101:[c]([c])[c][C][C]=C([C])[C];115.0392:C=1=C=C=[C][C][C]([C]=C1)[N];116.0698:C(=[C])=[C][C][C][C]=C([C])[C];119.0857:C(=[C])=[C][C][C][C]=C([C])[C];121.1022:[c]([c][c])[c][C][C]=C([C])[C];129.054:[c]1[c][c]c2[c][c]nc2c1[C];131.0696:[c]1[c][c]c2[c][c]nc2c1[C];133.102:[C]=C=C=[C][C][C][C]=C([C])[C];147.1163:C(=[C])=[C][C]([C][C][C]=C([C])[C])[N];179.1639:C([C])([C])=[C][C]([C]([C])[C]([C])[N])[c][c][n];195.0998:[c]1[c][c]c2c([c]nc2c1[C])[C][C]=C([C])[C];217.0683:C=1=C=C=[C][C]([C]c2[c]n[c]c2[c][c])[C]([C]=C1)[N];247.1385:C(=[C])=[C][C][C]([C]=C([C])[C])c1[c]nc2c([c][c][c]c12)[C];263.1699:[c]1[c][c]c2c([c]nc2c1[C][C]=[C][C])[C]([C]=C([C])[C])[C][C];308.2502:[c]1[c][c]c(c([c])[C]([C]=C([C])[C])[C]([C])[C]([C])[N])[c]c1[C][C]=C([C])[C];337.165:C=1=C=C=[C][C]([C]([C]=C([C])[C])c2[c]nc3c([c][c][c]c23)[C][C]=[C])[C]([C]=C1)[N];337.1982:C=1=C=C=[C][C]([C]([C]=C([C])[C])c([c])c2[c][c][c]c([C][C]=C([C])[C])[c]2)[C][C]=C1;338.2003:C=1=C=C=[C][C]([C]([C]=C([C])[C])c2[c]nc3c([c][c][c]c23)[C][C]=[C][C])[C][C]=C1;339.2038:C(=C=C=[C][C][C]([C]=C([C])[C])c1[c]nc2c([c][c][c]c12)[C][C]=C([C])[C])=C=[C];343.2377:C(=C=[C])=C=[C][C]([C][C]([C]=C([C])[C])c([c])c1[c][c][c]c([C][C]=C([C])[C])[c]1)[N];356.2104:C(=C=[C])=C=[C][C]([C][C]([C]=C([C])[C])c1[c]nc2c([c][c][c]c12)[C][C]=C([C])[C])[N] 368.225248896 CNP0173739 C26H28N2 55.054:[C4H7]+;57.0699:[C4H7+H]+H+;69.0699:[C5H9]+;71.0846:[C5H9+H]+H+;79.054:[C6H9-2H]+;81.0696:[C6H9]+;91.0545:[C7H8-H]+;95.0857:[C7H10]+H+;97.1013:[C7H10+2H]+H+;105.0698:[C8H10-H]+;107.0847:[C8H11]+;109.101:[C8H11+H]+H+;115.0392:[C8H6N-H]+;116.0698:[C9H10-2H]+;119.0857:[C9H10]+H+;121.1022:[C9H12]+H+;129.054:[C9H7N]+;131.0696:[C9H7N+H]+H+;133.102:[C10H10+2H]+H+;147.1163:[C10H13N]+;179.1639:[C11H16N2+2H]+H+;195.0998:[C14H15N-2H]+;217.0683:[C15H11N2-2H]+;247.1385:[C18H17N]+;263.1699:[C19H21N]+;308.2502:[C22H27N+2H]+H+;337.165:[C24H22N2-H]+;337.1982:[C26H25]+;338.2003:[C25H22N+H]+H+;339.2038:[C25H25N]+;343.2377:[C25H26N+2H]+H+;356.2104:[C25H27N2]+H+ UHFFFAOYSA JCVMSAVEYTUMSJ 192.786067122524 55.054_48.2;57.0699_31.7;69.0699_55.1;71.0846_23.8;79.054_18.6;81.0696_41.3;91.0545_19.3;95.0857_65.5;97.1013_21.0;105.0698_13.8;107.0847_14.1;109.101_33.1;115.0392_44.8;116.0698_19.3;119.0857_20.3;121.1022_19.3;129.054_158.5;131.0696_16.5;133.102_22.7;147.1163_32.4;179.1639_19.3;195.0998_34.4;217.0683_18.3;247.1385_16.5;263.1699_14.5;308.2502_13.8;337.165_14.1;337.1982_18.9;338.2003_51.7;339.2038_27.6;343.2377_17.9;356.2104_103.3 32 87 1644 1644_CNP0173739 0.6399235018758576 0.3268556794159574 InChI=1S/C21H28N4O2/c1-24-20(11-19(23-24)15-6-4-3-5-7-15)18-13-25-9-8-16(18)10-17(25)12-22-21(26)14-27-2/h3-7,11,16-18H,8-10,12-14H2,1-2H3,(H,22,26) 1370.0;1613.0;1370.0;1713.0;1325.0;448.0;1001.0;765.0;360.0;460.0;1630.0;1325.0;920.0;1144.0;1918.0;753.0;708.0;1426.0;853.0;1713.0;1113.0;1121.0;653.0;1674.0 2 55.054:[C][C][C][C];57.0699:[C][C][C][C];79.054:[c]1[c][c][c][c][c]1;91.0545:[c]1[c][c][c]c([c]1)-[c];95.0492:[c]1[c]c([C])n([C])n1;112.0756:[C]([C])[C]N=[C][C]O[C];115.0392:[c]1[c][c][c]c([c]1)-c([c])[n];116.0698:[C][C]N=C([C]O[C])[O];129.054:[c]1[c][c][c]c([c]1)-c([c][c])[n];131.0696:[c]1[c][c][c]c([c]1)-[c]nn[C];139.0797:[C]1[C][C][C][C]([C]N=[C][O])[N]1;147.1163:[C]1[C][C]2[C][C]([C])N1[C][C]2[c][c];179.1108:[C]1[C][C]2[C][C]([C]N=C([C])[O])N1[C][C]2;179.1639:[C]1[C][C]2[C][C]([C])N1[C][C]2c([c])n[C];201.1161:[C]1[C][C]2[C][C]([C])N1[C][C]2c3[c][c]nn3[C];211.1022:[c]([c])[c]c([c][c])-c1[c]c([C][C][N][C])n([C])n1;247.1385:[C]1[C][C]2[C][C]([C]N=C([C]O[C])[O])N1[C][C]2[c][c][c];263.1699:[C]1[C][C]2[C][C]([C]N=C([C]O[C])[O])N1[C][C]2[c][c][c][n];337.165:[c]1[c][c][c]c([c]1)-c2[c]c([C]3[C]N4[C][C][C]3[C][C]4[C]N=C([C][O])[O])nn2;337.1982:[c]1[c][c][c]c([c]1)-c2[c]c([C]3[C]N4[C][C][C]3[C][C]4[C]N=C([C])[O])n([C])n2;338.2003:[c]1[c][c][c]c([c]1)-c2[c]c([C]3[C]N4[C][C][C]3[C][C]4[C]N=C([C])[O])n([C])n2;339.2038:[c]1[c][c][c]c([c]1)-c2[c]c([C]3[C]N4[C][C][C]3[C][C]4[C]N=[C][C][O])n([C])n2;343.2377:[c]1[c][c][c]c([c]1)-[c][c]c([C]2[C]N([C])[C]([C][C]2)[C]N=C([C]O[C])[O])n[C];356.2104:[c]1[c][c][c]c([c]1)-c2[c]c([C]3[C][N][C]([C][C]3[C])[C]N=C([C]O[C])[O])n([C])n2 368.221226136 CNP0068058 C21H28N4O2 55.054:[C4H7]+;57.0699:[C4H7+H]+H+;79.054:[C6H5+H]+H+;91.0545:[C7H5+H]+H+;95.0492:[C5H5N2+H]+H+;112.0756:[C6H8NO+H]+H+;115.0392:[C8H6N-H]+;116.0698:[C5H9NO2]+H+;129.054:[C9H6N]+H+;131.0696:[C8H8N2-H]+;139.0797:[C7H11N2O]+;147.1163:[C10H14N-H]+;179.1108:[C10H15N2O]+;179.1639:[C11H17N2+H]+H+;201.1161:[C12H17N3-2H]+;211.1022:[C13H14N3-H]+;247.1385:[C14H20N2O2-H]+;263.1699:[C14H20N3O2]+H+;337.165:[C19H22N4O2-H]+;337.1982:[C20H24N4O]+H+;338.2003:[C20H24N4O+H]+H+;339.2038:[C20H24N4O+2H]+H+;343.2377:[C20H26N3O2+2H]+H+;356.2104:[C20H26N4O2+H]+H+ UHFFFAOYSA YBNLVKICNQATIO 191.20805447330497 55.054_48.2;57.0699_31.7;79.054_18.6;91.0545_19.3;95.0492_16.2;112.0756_15.2;115.0392_44.8;116.0698_19.3;129.054_158.5;131.0696_16.5;139.0797_19.6;147.1163_32.4;179.1108_16.5;179.1639_19.3;201.1161_13.8;211.1022_14.5;247.1385_16.5;263.1699_14.5;337.165_14.1;337.1982_18.9;338.2003_51.7;339.2038_27.6;343.2377_17.9;356.2104_103.3 24 87 1644 1644_CNP0068058 0.6347496941903946 0.314742070054879 InChI=1S/C26H28N2/c1-18(2)12-13-21-9-7-11-23-25(17-28-26(21)23)24(16-19(3)4)20-8-5-6-10-22(27)15-14-20/h7,9-12,14-17,22,24,28H,13,27H2,1-4H3 348.0;1060.0;448.0;348.0;448.0;1408.0;1224.0;796.0;1531.0;753.0;696.0;1408.0;1224.0;2386.0;960.0;1308.0;1224.0;1324.0;448.0;1308.0;1308.0;1224.0;696.0;796.0;1508.0;1308.0;896.0;1772.0;1244.0 2 55.054:C([C])([C])=[C];57.0699:C([C])([C])=[C];69.0699:[C][C]=C([C])[C];71.0846:[C][C]=C([C])[C];79.054:C([C])([C])=[C][C][C];81.0696:[C]([C]=C([C])[C])[c];91.0545:C([C])([C])=[C][C][C]=[C];95.0857:[C]([C]=C([C])[C])[c][c];105.0698:C(=[C])=[C][C][C]=C([C])[C];107.0847:[c]([c])[c][C][C]=C([C])[C];109.101:[c]([c])[c][C][C]=C([C])[C];115.0392:C=1=C=C=[C][C]=[C][C]([C]1)[N];116.0698:[C]=C=C=[C][C][C]=C([C])[C];119.0857:[C]=[C]C(=[C])[C][C]=C([C])[C];121.1022:[c]([c][c])[c][C][C]=C([C])[C];129.054:[c]1[c][c]c2[c][c]nc2c1[C];131.0696:[c]1[c][c]c2[c][c]nc2c1[C];133.102:C(=[C])=C([C]=[C])[C][C]=C([C])[C];147.1163:[C](=[C]C(=[C])[C][C]=C([C])[C])[C][N];195.0998:[c]1[c][c]c2c([c]nc2c1[C])[C][C]=C([C])[C];217.0683:C=1=C=C=C([C]=[C][C]([C]1)[N])[C]c2[c]n[c]c2[c][c];247.1385:C(=C=C=[C][C]([C]=C([C])[C])c1[c]nc2[c][c][c][c]c12)=[C];263.1699:[c]1[c][c]c2c([c]nc2c1[C][C]=C([C])[C])[C]([C]=C([C])[C])[C];337.165:C=1=C=C=C([C]=[C][C]([C]1)[N])[C]([C]=C([C])[C])c2[c]nc3c([c][c][c]c23)[C][C]=[C];337.1982:C=1=C=C=C([C]=[C][C][C]1)[C]([C]=C([C])[C])c([c])c2[c][c][c]c([C][C]=C([C])[C])[c]2;338.2003:C=1=C=C=C([C]=[C][C][C]1)[C]([C]=C([C])[C])c2[c]nc3c([c][c][c]c23)[C][C]=[C][C];339.2038:C(=C=C=C([C]=[C])[C]([C]=C([C])[C])c1[c]nc2c([c][c][c]c12)[C][C]=C([C])[C])=[C];343.2377:[C]=C=C=C([C]=[C][C][N])[C]([C]=C([C])[C])c([c])c1[c][c][c]c([C][C]=C([C])[C])[c]1;356.2104:[C]=C=C=C([C]=[C][C][N])[C]([C]=C([C])[C])c1[c]nc2c([c][c][c]c12)[C][C]=C([C])[C] 368.225248896 CNP0302247 C26H28N2 55.054:[C4H7]+;57.0699:[C4H7+H]+H+;69.0699:[C5H9]+;71.0846:[C5H9+H]+H+;79.054:[C6H8-H]+;81.0696:[C6H9]+;91.0545:[C7H8-H]+;95.0857:[C7H10]+H+;105.0698:[C8H8]+H+;107.0847:[C8H11]+;109.101:[C8H11+H]+H+;115.0392:[C8H6N-H]+;116.0698:[C9H8]+;119.0857:[C9H10]+H+;121.1022:[C9H12]+H+;129.054:[C9H7N]+;131.0696:[C9H7N+H]+H+;133.102:[C10H10+2H]+H+;147.1163:[C10H13N]+;195.0998:[C14H15N-2H]+;217.0683:[C15H11N2-2H]+;247.1385:[C18H14N+2H]+H+;263.1699:[C19H22N-H]+;337.165:[C24H22N2-H]+;337.1982:[C26H25]+;338.2003:[C25H22N+H]+H+;339.2038:[C25H25N]+;343.2377:[C25H26N+2H]+H+;356.2104:[C25H27N2]+H+ UHFFFAOYSA GNLIWLAZNLNPEH 184.12168631620224 55.054_48.2;57.0699_31.7;69.0699_55.1;71.0846_23.8;79.054_18.6;81.0696_41.3;91.0545_19.3;95.0857_65.5;105.0698_13.8;107.0847_14.1;109.101_33.1;115.0392_44.8;116.0698_19.3;119.0857_20.3;121.1022_19.3;129.054_158.5;131.0696_16.5;133.102_22.7;147.1163_32.4;195.0998_34.4;217.0683_18.3;247.1385_16.5;263.1699_14.5;337.165_14.1;337.1982_18.9;338.2003_51.7;339.2038_27.6;343.2377_17.9;356.2104_103.3 29 87 1644 1644_CNP0302247 0.6319529615028447 0.195239026115139 InChI=1S/C26H28N2/c1-2-7-19(8-3-1)18-27-15-16-28-24-14-13-21(20-9-4-5-10-20)17-23(24)22-11-6-12-25(27)26(22)28/h1-3,7-9,13-14,17,25H,4-6,10-12,15-16,18H2 960.0;610.0;1060.0;1934.0;1713.0;448.0;448.0;1324.0;1613.0;305.0;2286.0;2384.0;1878.0;753.0;1224.0;1324.0;1058.0;2034.0;2021.0;1224.0;1506.0 2 55.054:[C]([C][C])[C];57.0699:[C]([C][C])[C];69.0699:[C]1[C][C]=[C][C]1;79.054:[c]1[c][c][c][c][c]1;81.0696:[C]1[C][C]=C([C]1)[c];91.0545:[c]1[c][c][c]c([c]1)[C];95.0857:[C]([C])[C][C][c][c][c];105.0698:[C]1[C][C]=C([C]1)c([c])[c];107.0847:[C]1[C][C]=C([C]1)c([c])[c];115.0392:[C]1[C][C][C]c2c1[c][c]n2;116.0698:[C]([C])=[C]c1[c][c][c][c][c]1;119.0857:[C]1[C][C]=C([C]1)c([c][c])[c];129.054:[C]1[C][C][C]c2c1[c]c([c])n2;131.0696:[c]([c])[c]c([c][c])[C][N][C][C];147.1163:[c]([c])[c]c([c][c])[C][N][C][C][C];195.0998:[C]1[C][C][C]c2c1c3[c][c][c][c]c3n2[C][C];247.1385:[C]([C])C(=[C])c1[c][c]c2c([c]1)c3[C][C][C][C]c3n2[C][C];263.1699:[C]1[C][C]=C([C]1)c2[c][c]c3c([c]2)c4[C][C][C][C]c4n3[C][C];339.2038:[c]([c])[c]c([c][c])[C]N([C])[C]1[C][C][C]c(c2[c]c([c][c][c]2)C3=[C][C][C][C]3)[c]1;343.2377:[c]1[c][c][c]c([c]1)[C]N([C][C])[C][C][C][C][c]c2[c]c([c][c][c]2)C3=[C][C][C][C]3;356.2104:[c]1[c][c][c]c([c]1)[C][N][C]2[C][C][C]c3c4[c]c([c][c]c4n([C])c32)C5=[C][C][C][C]5 368.225248896 CNP0184392 C26H28N2 55.054:[C4H7]+;57.0699:[C4H7+H]+H+;69.0699:[C5H7+H]+H+;79.054:[C6H5+H]+H+;81.0696:[C6H7+H]+H+;91.0545:[C7H7]+;95.0857:[C7H8+2H]+H+;105.0698:[C8H9]+;107.0847:[C8H9+H]+H+;115.0392:[C8H7N-2H]+;116.0698:[C9H6+H]+H+;119.0857:[C9H10]+H+;129.054:[C9H8N-H]+;131.0696:[C9H10N-H]+;147.1163:[C10H12N]+H+;195.0998:[C14H14N-H]+;247.1385:[C18H19N-2H]+;263.1699:[C19H21N]+;339.2038:[C25H26N-H]+;343.2377:[C25H28N]+H+;356.2104:[C25H26N2+H]+H+ UHFFFAOYSA VWWJKZASFNVJTI 114.21332622227636 55.054_48.2;57.0699_31.7;69.0699_55.1;79.054_18.6;81.0696_41.3;91.0545_19.3;95.0857_65.5;105.0698_13.8;107.0847_14.1;115.0392_44.8;116.0698_19.3;119.0857_20.3;129.054_158.5;131.0696_16.5;147.1163_32.4;195.0998_34.4;247.1385_16.5;263.1699_14.5;339.2038_27.6;343.2377_17.9;356.2104_103.3 21 87 1644 1644_CNP0184392 0.5805145413278812 0.1446172562557093 InChI=1S/C26H28N2/c1-4-11-23(12-5-1)13-10-18-27-19-21-28(22-20-27)26(24-14-6-2-7-15-24)25-16-8-3-9-17-25/h1-12,14-18,26H,13,19-22H2 1729.0;1834.0;610.0;448.0;1729.0;1422.0;753.0;348.0;1117.0;917.0;753.0;612.0;1729.0;653.0;1934.0;405.0;405.0 2 55.054:[C]([C]=[C])[c];79.054:[c]1[c][c][c][c][c]1;81.0696:[c]([c])[c][C][C]=[C];86.0961:[C][C]N([C])[C][C];91.0545:[c]1[c][c][c]c([c]1)[C];95.0492:[C]1[C]N([C])[C][C][N]1;97.0662:[C]1[C]N([C])[C][C][N]1;105.0698:[c]1[c][c][c]c([c]1)[C][C];107.0847:[c]([c])c([c][c])[C][C]=[C];115.0392:[c]1[c][c][c]c([c]1)[C]([c])[N];116.0698:[c]1[c][c][c]c([c]1)[C][C]=[C];119.0857:[c]1[c][c][c]c([c]1)[C][C]=[C];129.054:[c]1[c][c][c]c([c]1)[C]([c][c])[N];131.0696:[c]1[c][c][c]c([c]1)[C][C]=[C][N];147.1163:[c]1[c][c][c]c([c]1)[C][C]=[C][N][C];195.0998:[c]1[c][c][c]c([c]1)[C](c2[c][c][c][c][c]2)[N][C];356.2104:[c]1[c][c][c]c([c]1)[C][C]=[C][N][C][C]N([C])[C](c2[c][c][c][c][c]2)c3[c][c][c][c][c]3 368.225248896 CNP0341399 C26H28N2 55.054:[C4H4+2H]+H+;79.054:[C6H5+H]+H+;81.0696:[C6H6+2H]+H+;86.0961:[C5H9N+2H]+H+;91.0545:[C7H7]+;95.0492:[C5H9N2-2H]+;97.0662:[C5H9N2]+;105.0698:[C8H8]+H+;107.0847:[C8H8+2H]+H+;115.0392:[C8H6N-H]+;116.0698:[C9H9-H]+;119.0857:[C9H9+H]+H+;129.054:[C9H7N]+;131.0696:[C9H9N]+;147.1163:[C10H11N+H]+H+;195.0998:[C14H13N]+;356.2104:[C25H26N2+H]+H+ UHFFFAOYSA SSKFWBSXNIWCBH 84.59998082741464 55.054_48.2;79.054_18.6;81.0696_41.3;86.0961_18.6;91.0545_19.3;95.0492_16.2;97.0662_14.1;105.0698_13.8;107.0847_14.1;115.0392_44.8;116.0698_19.3;119.0857_20.3;129.054_158.5;131.0696_16.5;147.1163_32.4;195.0998_34.4;356.2104_103.3 17 87 1644 1644_CNP0341399 0.5412436093215764 0.1428198950775749 InChI=1S/C26H28N2/c1-4-11-23(12-5-1)13-10-18-27-19-21-28(22-20-27)26(24-14-6-2-7-15-24)25-16-8-3-9-17-25/h1-17,26H,18-22H2 1729.0;1834.0;610.0;448.0;1729.0;1058.0;753.0;612.0;753.0;753.0;448.0;1729.0;653.0;1934.0;405.0;405.0 2 55.054:[C](=[C][C])[c];79.054:[c]1[c][c][c][c][c]1;81.0696:[c]([c])[c][C]=[C][C];86.0961:[C][C]N([C])[C][C];91.0545:[c]1[c][c][c]c([c]1)[C];97.0662:[C]1[C]N([C])[C][C][N]1;105.0698:[c]1[c][c][c]c([c]1)[C]=[C];107.0847:[c]([c])c([c][c])[C]=[C][C];115.0392:[c]1[c][c][c]c([c]1)[C]([c])[N];116.0698:[c]1[c][c][c]c([c]1)[C]=[C][C];119.0857:[c]1[c][c][c]c([c]1)[C]=[C][C];129.054:[c]1[c][c][c]c([c]1)[C]([c][c])[N];131.0696:[c]1[c][c][c]c([c]1)[C]=[C][C][N];147.1163:[c]1[c][c][c]c([c]1)[C]=[C][C][N][C];195.0998:[c]1[c][c][c]c([c]1)[C](c2[c][c][c][c][c]2)[N][C];356.2104:[c]1[c][c][c]c([c]1)[C]=[C][C][N][C][C]N([C])[C](c2[c][c][c][c][c]2)c3[c][c][c][c][c]3 368.225248896 CNP0349554 C26H28N2 55.054:[C4H4+2H]+H+;79.054:[C6H5+H]+H+;81.0696:[C6H6+2H]+H+;86.0961:[C5H10N+H]+H+;91.0545:[C7H6]+H+;97.0662:[C5H10N2-H]+;105.0698:[C8H7+H]+H+;107.0847:[C8H8+2H]+H+;115.0392:[C8H6N-H]+;116.0698:[C9H9-H]+;119.0857:[C9H9+H]+H+;129.054:[C9H7N]+;131.0696:[C9H9N]+;147.1163:[C10H11N+H]+H+;195.0998:[C14H13N]+;356.2104:[C25H26N2+H]+H+ UHFFFAOYSA DERZBLKQOCDDDZ 83.54853838446546 55.054_48.2;79.054_18.6;81.0696_41.3;86.0961_18.6;91.0545_19.3;97.0662_14.1;105.0698_13.8;107.0847_14.1;115.0392_44.8;116.0698_19.3;119.0857_20.3;129.054_158.5;131.0696_16.5;147.1163_32.4;195.0998_34.4;356.2104_103.3 16 87 1644 1644_CNP0349554 0.5426029339953046 1.0 InChI=1S/C20H34O7/c1-5-13(2)19(24)27-17-12-16(21)20(26-15(17)4)25-14(3)10-8-6-7-9-11-18(22)23/h5,14-17,20-21H,6-12H2,1-4H3,(H,22,23) 896.0;360.0;708.0;348.0;448.0;1244.0;348.0;348.0;796.0;696.0;1056.0;820.0;720.0;920.0;1144.0;720.0;820.0;808.0;908.0;808.0;820.0;1056.0;808.0;360.0;708.0;1244.0;1160.0;1256.0;708.0;708.0;808.0;348.0;448.0;1639.0;1532.0;1639.0 2 81.0697:[C]([C][C][C])[C][C];83.0487:[C]([C])=C([C])[C]=O;85.1023:[C][C][C][C][C][C];87.044:[C]([C])[C]C(=O)[O];89.0602:[C]([C])[C]C(=O)[O];95.0184:C([C])(=[C])C(=O)O[C];101.0599:[C]([C])[C][C]C(=O)[O];102.064:[C]([C])[C][C]C(=O)[O];111.0441:[C]([C])=C([C])C(=O)O[C];112.0469:[C]([C])=C([C])C(=O)O[C];115.0393:[C]([C])([C]([C])O[C]=O)[O];129.0547:[C]1([C])[C][C][C]([C]([O])O1)[O];130.0589:[C]1([C])[C][C][C]([C]([O])O1)[O];133.0864:[C]1([C])[C][C][C]([C]([O])O1)[O];143.0699:C([C])(=[C])C(=O)O[C][C][C][O];147.0656:[C]1([C])[C]([C][C]([C]([O])O1)[O])[O];148.0699:[C]1([C])[C]([C][C]([C]([O])O1)[O])[O];173.0784:[C]([C])O[C]1[C]([C][C]([C]([C])O1)[O])[O];177.1146:[C]([C])O[C]1[C]([C][C]([C]([C])O1)[O])[O];197.0809:C([C])(=[C])C(=O)O[C]1[C][C]([C]O[C]1[C])[O];211.0939:[C]([C])=C([C])C(=O)O[C]1[C][C][C]([O])O[C]1[C];211.1318:[C]([C][C][C][C]([C])O[C]O[C][C])[C][C][C]=O;213.0734:C([C])(=[C])C(=O)O[C]1[C][C]([C]([O])O[C]1[C])[O];213.1095:[C]([C])=C([C])C(=O)O[C]1[C][C]([C]O[C]1[C])[O];215.0909:C([C])(=[C])C(=O)O[C]1[C][C]([C]([O])O[C]1[C])[O];225.1087:[C]([C])=C([C])C(=O)O[C][C]([C])O[C]O[C]([C])[C];227.0888:[C]([C])C(=O)O[C]1[C][C]([C](O[C][C])O[C]1[C])[O];301.1426:[C]([C][C][C][C]([C])O[C]([C]([C][C]O[C]=O)[O])[O])[C][C]C(=O)[O];309.2045:[C]([C])=C([C])C(=O)O[C]1[C][C][C](O[C]([C])[C][C][C][C][C])O[C]1[C];323.2255:[C]([C])=C([C])C(=O)O[C]1[C][C][C](O[C]([C])[C][C][C][C][C][C])O[C]1[C];324.2287:[C]([C])=C([C])C(=O)O[C]1[C][C][C](O[C]([C])[C][C][C][C][C][C])O[C]1[C];341.2356:[C]([C])=C([C])C(=O)O[C]1[C][C]([C](O[C]([C])[C][C][C][C][C][C])O[C]1[C])[O];342.239:[C]([C])=C([C])C(=O)O[C]1[C][C]([C](O[C]([C])[C][C][C][C][C][C])O[C]1[C])[O];343.2334:[C]([C])=C([C])C(=O)O[C]([C])[C]([C])O[C]O[C]([C])[C][C][C][C][C][C][C][O];345.2295:[C]([C][C][C][C]([C])O[C][C]([C][C]([C][C])OC([C][C])=O)[O])[C][C]C(=O)[O];359.2466:[C]([C])=C([C])C(=O)O[C][C]([C])O[C]([C][O])O[C]([C])[C][C][C][C][C][C][C][O] 386.230453428 CNP0083131 C20H34O7 81.0697:[C6H11-2H]+;83.0487:[C5H7O]+;85.1023:[C6H12]+H+;87.044:[C4H7O2]+;89.0602:[C4H7O2+H]+H+;95.0184:[C5H5O2-2H]+;101.0599:[C5H9O2]+;102.064:[C5H9O2]+H+;111.0441:[C6H8O2-H]+;112.0469:[C6H8O2]+;115.0393:[C5H7O3]+;129.0547:[C6H10O3-H]+;130.0589:[C6H10O3]+;133.0864:[C6H10O3+2H]+H+;143.0699:[C7H9O3+H]+H+;147.0656:[C6H10O4]+H+;148.0699:[C6H10O4+H]+H+;173.0784:[C8H14O4-H]+;177.1146:[C8H14O4+2H]+H+;197.0809:[C10H14O4-H]+;211.0939:[C11H16O4-H]+;211.1318:[C12H19O3]+;213.0734:[C10H14O5-H]+;213.1095:[C11H17O4]+;215.0909:[C10H14O5]+H+;225.1087:[C12H19O4-2H]+;227.0888:[C11H17O5-2H]+;301.1426:[C14H23O7-2H]+;309.2045:[C18H29O4]+;323.2255:[C19H30O4]+H+;324.2287:[C19H30O4+H]+H+;341.2356:[C19H32O5]+H+;342.239:[C19H32O5+H]+H+;343.2334:[C19H32O5+2H]+H+;345.2295:[C18H30O6+2H]+H+;359.2466:[C19H32O6+2H]+H+ UHFFFAOYSA IARVMWOCDIKRTC 667.5875073784061 81.0697_50.0;83.0487_99.9;85.1023_33.5;87.044_42.9;89.0602_43.5;95.0184_25.9;101.0599_393.7;102.064_31.1;111.0441_399.6;112.0469_35.3;115.0393_111.7;129.0547_646.4;130.0589_37.0;133.0864_50.5;143.0699_24.1;147.0656_587.6;148.0699_52.3;173.0784_23.5;177.1146_35.8;197.0809_31.1;211.0939_47.0;211.1318_25.3;213.0734_44.7;213.1095_45.8;215.0909_64.6;225.1087_23.5;227.0888_70.5;301.1426_76.4;309.2045_47.6;323.2255_211.6;324.2287_45.2;341.2356_763.9;342.239_117.5;343.2334_23.5;345.2295_37.6;359.2466_999.0 36 68 1646 1646_CNP0083131 0.8222573469581949 0.9547626512432744 InChI=1S/C20H34O7/c1-18(2)13-9-16(24)20(26,10-21)14(19(13,3)6-4-15(18)23)8-12(22)11-5-7-27-17(11)25/h11-16,21-24,26H,4-10H2,1-3H3 1156.0;1244.0;1256.0;448.0;1144.0;908.0;1056.0;1056.0;708.0;708.0;348.0;348.0;348.0;1144.0;696.0;1044.0;1044.0;1144.0;1144.0;1244.0;1044.0;1492.0;1492.0;1156.0;1156.0;1168.0;1068.0;808.0;708.0;708.0;1156.0;708.0;808.0 2 81.0697:[C][C][C][C]([C])[C];83.0487:[C][C][C]([C][C])[O];85.1023:[C][C][C][C]([C])[C];87.044:[C]1[C][C]C(=O)O1;89.0602:[C]([C])[C]([C][O])[O];95.0184:[C]1[C][C]([C])C(=O)O1;101.0599:[C]([C][C][C]([C])[O])[O];102.064:[C]([C][C][C]([C])[O])[O];111.0441:[C]1[C][C]([C][C])C(=O)O1;112.0469:[C]1[C][C]([C][C])C(=O)O1;115.0393:[C]1[C][C]([C][O])C(=O)O1;129.0547:[C]1[C][C]([C]([C])[O])C(=O)O1;130.0589:[C]1[C][C]([C]([C])[O])C(=O)O1;133.0864:[C]([C])C([C][O])([C]([C])[O])[O];143.0699:[C]1[C][C]([C]([C][C])[O])C(=O)O1;147.0656:[C]([C][C]C([C][O])([C][O])[O])[O];148.0699:[C]([C][C]C([C][O])([C][O])[O])[O];211.1318:[C]1[C][C](C([C])([C])[C]([C][C]([C][O])[O])[C]1[C])[O];213.0734:[C]1[C][C]([C]([C][C][C]([C]([C])[O])[O])[O])C(=O)O1;213.1095:[C]([C][C][O])C1([C])[C][C][C](C([C][O])([C]1)[O])[O];215.0909:[C]1[C][C]([C]([C][C][C]([C]([C])[O])[O])[O])C(=O)O1;217.0664:[C]([C][C]C([C][O])([C][O])[O])([C]C(=O)O[C])[O];225.1087:[C]1[C][C]([C]([C][C][C]([C])[C][C][C][O])[O])C(=O)O1;227.0888:[C]1[C][C]([C]([C][C]C([C])([C]([C])[O])[O])[O])C(=O)O1;309.2045:[C]1[C][C](C([C])([C])[C]2[C][C](C([C])([C]([C][C]([C][C])[O])C12[C])[O])[O])[O];323.2255:[C]1[C][C](C([C])([C])[C]2[C][C](C([C])([C]([C][C]([C][C][C])[O])C12[C])[O])[O])[O];324.2287:[C]1[C][C](C([C])([C])[C]2[C][C](C([C])([C]([C][C]([C][C][C])[O])C12[C])[O])[O])[O];341.2356:[C]1[C][C](C([C])([C])[C]2[C][C](C([C][O])([C]([C][C]([C][C][C])[O])C12[C])[O])[O])[O];342.239:[C]1[C][C](C([C])([C])[C]2[C][C](C([C][O])([C]([C][C]([C][C][C])[O])C12[C])[O])[O])[O];343.2334:[C]1[C][C](C([C])([C])[C]2[C][C](C([C][O])([C]([C][C]([C][C][C])[O])C12[C])[O])[O])[O];345.2295:[C]1[C][C]([C]([C])[C]2[C][C](C([C][O])([C]([C][C]([C][C][C][O])[O])C12[C])[O])[O])[O];359.2466:[C]1[C][C](C([C])([C])[C]2[C][C](C([C][O])([C]([C][C]([C][C][C][O])[O])C12[C])[O])[O])[O];360.2497:[C]1[C][C](C([C])([C])[C]2[C][C](C([C][O])([C]([C][C]([C][C][C][O])[O])C12[C])[O])[O])[O] 386.230453428 CNP0129342 C20H34O7 81.0697:[C6H10-H]+;83.0487:[C5H9O-2H]+;85.1023:[C6H10+2H]+H+;87.044:[C4H5O2+H]+H+;89.0602:[C4H7O2+H]+H+;95.0184:[C5H5O2-2H]+;101.0599:[C5H9O2]+;102.064:[C5H9O2]+H+;111.0441:[C6H7O2]+;112.0469:[C6H7O2]+H+;115.0393:[C5H7O3]+;129.0547:[C6H9O3]+;130.0589:[C6H9O3]+H+;133.0864:[C6H11O3+H]+H+;143.0699:[C7H10O3]+H+;147.0656:[C6H11O4]+;148.0699:[C6H11O4]+H+;211.1318:[C12H20O3-H]+;213.0734:[C10H14O5-H]+;213.1095:[C11H19O4-2H]+;215.0909:[C10H14O5]+H+;217.0664:[C9H14O6-H]+;225.1087:[C12H18O4-H]+;227.0888:[C11H16O5-H]+;309.2045:[C18H30O4-H]+;323.2255:[C19H32O4-H]+;324.2287:[C19H32O4]+;341.2356:[C19H34O5-H]+;342.239:[C19H34O5]+;343.2334:[C19H34O5]+H+;345.2295:[C18H31O6+H]+H+;359.2466:[C19H34O6]+H+;360.2497:[C19H34O6+H]+H+ UHFFFAOYSA UGNCJOONGJJUTN 637.387618481496 81.0697_50.0;83.0487_99.9;85.1023_33.5;87.044_42.9;89.0602_43.5;95.0184_25.9;101.0599_393.7;102.064_31.1;111.0441_399.6;112.0469_35.3;115.0393_111.7;129.0547_646.4;130.0589_37.0;133.0864_50.5;143.0699_24.1;147.0656_587.6;148.0699_52.3;211.1318_25.3;213.0734_44.7;213.1095_45.8;215.0909_64.6;217.0664_29.4;225.1087_23.5;227.0888_70.5;309.2045_47.6;323.2255_211.6;324.2287_45.2;341.2356_763.9;342.239_117.5;343.2334_23.5;345.2295_37.6;359.2466_999.0;360.2497_123.4 33 68 1646 1646_CNP0129342 1.0 0.944962776889573 InChI=1S/C20H34O7/c1-9-7-20(8-26-20)18(24)12(4)16(22)10(2)14(6)27-19(25)13(5)17(23)11(3)15(9)21/h9-17,21-23H,7-8H2,1-6H3 1156.0;796.0;1256.0;696.0;696.0;1244.0;1168.0;696.0;708.0;796.0;696.0;1044.0;696.0;696.0;696.0;1156.0;1256.0;1044.0;1244.0;1056.0;1056.0;1044.0;796.0;1144.0;1056.0;796.0;1168.0;1068.0;808.0;708.0;708.0;696.0;696.0;796.0 2 81.0697:[C]([C])([C])[C][C][C];83.0487:[C]([C])[C][C]1[C]O1;85.1023:[C]([C])([C])[C][C][C];87.044:[C]([C])([C][O])[C]=O;89.0602:[C]([C])([C][O])[C][O];95.0184:[C][C]C1([C]O1)[C]=O;95.086:[C]([C])([C][C])[C][C][C];101.0599:[C]([C])C(=O)O[C][C];102.064:[C]([C])([C]([C])[O])[C][O];111.0441:[C]([C])C(C1([C])[C]O1)=O;112.0469:[C]([C])C(C1([C])[C]O1)=O;115.0393:[C]([C])([C][C][O])O[C]=O;129.0547:[C]([C])([C][O])C([C]1[C]O1)=O;130.0589:[C]([C])([C][O])C(=O)O[C][C];143.0699:[C]([C])([C][O])C(C1([C])[C]O1)=O;147.0656:[C]([C])([C]([C][C][O])[O])C(=O)[O];148.0699:[C]([C])([C]([C][C][O])[O])C(=O)[O];173.0784:[C]([C])([C][O])C(=O)O[C]([C])[C][C][O];197.0809:[C]([C])([C]([C][C]([C])OC([C][C])=O)[O])[C]=O;211.0939:[C]([C])([C]([C])O[C]=O)[C][C]([C])C([C]1[C]O1)=O;211.1318:[C][C]C1([C]O1)C([C]([C])[C]([C]([C])[C][C])[O])=O;213.0734:[C]([C])([C]([C][C]([C])O[C]=O)[O])C([C]1[C]O1)=O;213.1095:[C]([C])([C]([C])OC([C][C])=O)[C]([C]([C])[C]=O)[O];215.0909:[C]([C])([C]([C][C]([C])O[C]=O)[O])C([C]1[C]O1)=O;225.1087:[C]([C])([C]([C])O[C]=O)[C][C]([C])C(C1([C])[C]O1)=O;227.0888:[C]([C])([C]([C])O[C]=O)[C]([C]([C])C([C]1[C]O1)=O)[O];323.2255:[C]([C])([C]C1([C]O1)C([C]([C])[C]([C]([C])[C][C])[O])=O)[C][C]([C])[C]([C][C])[O];324.2287:[C]([C])([C]C1([C]O1)C([C]([C])[C]([C]([C])[C][C])[O])=O)[C][C]([C])[C]([C][C])[O];341.2356:[C]([C])([C]C1([C]O1)C([C]([C])[C]([C]([C])[C][C])[O])=O)[C]([C]([C])[C]([C][C])[O])[O];342.239:[C]([C])([C]C1([C]O1)C([C]([C])[C]([C]([C])[C][C])[O])=O)[C]([C]([C])[C]([C][C])[O])[O];343.2334:[C]([C])([C]C1([C]O1)C([C]([C])[C]([C]([C])[C][C])[O])=O)[C]([C]([C])[C]([C][C])[O])[O];345.2295:[C]([C])([C])[C]([C]([C])[C]([C]([C])C(=O)O[C]([C])[C]([C])[C]([C]([C])[C]=O)[O])[O])[O];359.2466:[C]([C])([C][C]1[C]O1)[C]([C]([C])[C]([C]([C])C(=O)O[C]([C])[C]([C])[C]([C][C])[O])[O])[O];360.2497:[C]([C])([C][C]1[C]O1)[C]([C]([C])[C]([C]([C])C(=O)O[C]([C])[C]([C])[C]([C][C])[O])[O])[O] 386.230453428 CNP0070143 C20H34O7 81.0697:[C6H10-H]+;83.0487:[C5H8O-H]+;85.1023:[C6H10+2H]+H+;87.044:[C4H6O2]+H+;89.0602:[C4H8O2]+H+;95.0184:[C5H5O2-2H]+;95.086:[C7H12-H]+;101.0599:[C5H8O2]+H+;102.064:[C5H10O2]+;111.0441:[C6H8O2-H]+;112.0469:[C6H8O2]+;115.0393:[C5H7O3]+;129.0547:[C6H8O3]+H+;130.0589:[C6H10O3]+;143.0699:[C7H10O3]+H+;147.0656:[C6H9O4+H]+H+;148.0699:[C6H9O4+2H]+H+;173.0784:[C8H13O4]+;197.0809:[C10H15O4-2H]+;211.0939:[C11H14O4]+H+;211.1318:[C12H19O3]+;213.0734:[C10H13O5]+;213.1095:[C11H18O4-H]+;215.0909:[C10H13O5+H]+H+;225.1087:[C12H16O4]+H+;227.0888:[C11H16O5-H]+;323.2255:[C19H32O4-H]+;324.2287:[C19H32O4]+;341.2356:[C19H34O5-H]+;342.239:[C19H34O5]+;343.2334:[C19H34O5]+H+;345.2295:[C18H32O6]+H+;359.2466:[C19H34O6]+H+;360.2497:[C19H34O6+H]+H+ UHFFFAOYSA PFDLUBNRHMFBGI 630.845344789087 81.0697_50.0;83.0487_99.9;85.1023_33.5;87.044_42.9;89.0602_43.5;95.0184_25.9;95.086_34.7;101.0599_393.7;102.064_31.1;111.0441_399.6;112.0469_35.3;115.0393_111.7;129.0547_646.4;130.0589_37.0;143.0699_24.1;147.0656_587.6;148.0699_52.3;173.0784_23.5;197.0809_31.1;211.0939_47.0;211.1318_25.3;213.0734_44.7;213.1095_45.8;215.0909_64.6;225.1087_23.5;227.0888_70.5;323.2255_211.6;324.2287_45.2;341.2356_763.9;342.239_117.5;343.2334_23.5;345.2295_37.6;359.2466_999.0;360.2497_123.4 34 68 1646 1646_CNP0070143 0.9733565807307115 0.8562547634767049 InChI=1S/C21H30N4O3/c1-14(2)19(20(22)27)25-11-9-16-13-24(10-8-15(16)12-18(25)26)21(28)23-17-6-4-3-5-7-17/h3-7,14-16,19H,8-13H2,1-2H3,(H2,22,27)(H,23,28) 613.0;865.0;1406.0;1118.0;1506.0;1058.0;1834.0;1406.0;1058.0;1201.0;1070.0;1101.0;1013.0;1213.0;653.0;753.0;653.0;696.0;696.0;1113.0;305.0;2077.0;1013.0;1113.0;348.0;653.0;653.0;753.0 2 80.0487:[C]([C])([C])[C][C]=[N];81.0697:[C][C][C][C]([C])[C];83.0487:[C]([C])([C])[C][C][O];85.1023:[C][C][C][C]([C])[C];87.044:[C]([C])[N]C(=[N])[O];95.0184:[c]([c])[c]N=C([N])[O];95.086:[C][C][C]([C])[C]([C])[C];101.0599:[C]([C])[C](C(=[N])[O])[N];111.0441:[C]([C])[C](C(=[N])[O])[N][C];115.0393:[c]1[c][c][c]c([c]1)N=[C][N];129.0547:[C]([C])[C](C(=[N])[O])[N][C]=O;130.0589:[c]1[c][c][c]c([c]1)N=[C][N][C];133.0864:[c]1[c][c][c]c([c]1)N=[C][N][C];143.0699:[C]([C])([C])[C](C(=[N])[O])[N][C]=O;147.0656:[c]1[c][c][c]c([c]1)N=C([N][C])[O];148.0699:[c]1[c][c][c]c([c]1)N=C([N][C])[O];177.1146:[c]1[c][c][c]c([c]1)N=C(N([C][C])[C])[O];211.1318:[C]1[C][C][C][C]C(N1[C]([C]([C])[C])C(=[N])[O])=O;225.1087:[c]1[c][c][c]c([c]1)N=[C]N2[C][C][C]([C][C]=O)[C][C]2;309.2045:[C]1[C][C]2[C]C(N([C][C][C]2[C]N1C(=[N])[O])[C]([C]([C])[C])C(=[N])[O])=O;309.243:[C]1[C][C]([C])[C]([C][C][N][C]([C]([C])[C])C(=[N])[O])[C]N1C(=N[c][c])[O];341.2356:[c]1[c][c][c]c([c]1)N=C(N2[C][C][C]([C])[C]([C][C][N][C]([C]([C])[C])[C]=[N])[C]2)[O];342.239:[c]1[c][c][c]c([c]1)N=C(N2[C][C][C]([C])[C]([C][C][N][C]([C]([C])[C])[C]=[N])[C]2)[O];343.2334:[c]1[c][c][c]c([c]1)N=C(N2[C][C][C]3[C]C(N([C][C][C]3[C]2)[C][C]([C])[C])=O)[O];345.2295:[c]1[c][c][c]c([c]1)N=C(N2[C][C][C][C]([C][C][N][C]([C]([C])[C])C(=[N])[O])[C]2)[O];359.2466:[c]1[c][c][c]c([c]1)N=C(N2[C][C][C]([C])[C]([C][C][N][C]([C]([C])[C])C(=[N])[O])[C]2)[O];360.2497:[c]1[c][c][c]c([c]1)N=C(N2[C][C][C]([C])[C]([C][C][N][C]([C]([C])[C])C(=[N])[O])[C]2)[O];371.2249:[c]1[c][c][c]c([c]1)N=C(N2[C][C][C]3[C]C(N([C][C][C]3[C]2)[C]([C]([C])[C])[C][O])=O)[O] 386.23179082 CNP0049447 C21H30N4O3 80.0487:[C5H8N-2H]+;81.0697:[C6H10-H]+;83.0487:[C5H9O-2H]+;85.1023:[C6H10+2H]+H+;87.044:[C3H5N2O+H]+H+;95.0184:[C4H3N2O]+;95.086:[C7H12-H]+;101.0599:[C4H7N2O+H]+H+;111.0441:[C5H9N2O-2H]+;115.0393:[C7H4N2-H]+;129.0547:[C5H7N2O2+H]+H+;130.0589:[C8H6N2]+;133.0864:[C8H6N2+2H]+H+;143.0699:[C6H10N2O2]+H+;147.0656:[C8H8N2O-H]+;148.0699:[C8H8N2O]+;177.1146:[C10H12N2O]+H+;211.1318:[C11H18N2O2]+H+;225.1087:[C14H14N2O-H]+;309.2045:[C15H25N4O3]+;309.243:[C16H26N4O2+2H]+H+;341.2356:[C20H28N4O]+H+;342.239:[C20H28N4O+H]+H+;343.2334:[C20H28N3O2]+H+;345.2295:[C19H28N4O2]+H+;359.2466:[C20H30N4O2]+H+;360.2497:[C20H30N4O2+H]+H+;371.2249:[C21H29N3O3]+ UHFFFAOYSA WGBCBOGCMRMVRV 571.6249832303001 80.0487_25.3;81.0697_50.0;83.0487_99.9;85.1023_33.5;87.044_42.9;95.0184_25.9;95.086_34.7;101.0599_393.7;111.0441_399.6;115.0393_111.7;129.0547_646.4;130.0589_37.0;133.0864_50.5;143.0699_24.1;147.0656_587.6;148.0699_52.3;177.1146_35.8;211.1318_25.3;225.1087_23.5;309.2045_47.6;309.243_31.7;341.2356_763.9;342.239_117.5;343.2334_23.5;345.2295_37.6;359.2466_999.0;360.2497_123.4;371.2249_34.1 28 68 1646 1646_CNP0049447 0.6723546098138304 0.8158688091078057 InChI=1S/C23H31NO4/c1-14-7-6-10-22(2)11-18-19(20-23(14,22)28-20)16(21(25)27-18)13-24-12-15-8-4-5-9-17(15)26-3/h4-5,8-9,14,16,18-20,24H,6-7,10-13H2,1-3H3/p+1 1629.0;1504.0;1224.0;1756.0;865.0;1201.0;1504.0;1056.0;1001.0;1001.0;1256.0;1056.0;1256.0;1156.0;1428.0;1451.0;1101.0;1156.0;1256.0;1044.0;1168.0;2132.0;1628.0;1428.0;808.0;708.0;1156.0;708.0;808.0 2 80.0487:[c][c][c][c][C][N+];81.0697:[C]([C])[C]([C])[C][C];83.0487:[c]([c])[c][c]O[C];85.1023:[C][C][C][C]([C])[C];91.0541:[c]1[c][c]c([C])[c][c]1;95.0184:[C]1([C])[C][C]OC1=O;95.086:[C][C][C][C]([C])[C][C];102.064:[C]([C][N+][C])C(=O)[O];111.0441:[C]1([C])[C][C]([C])OC1=O;112.0469:[C]1([C])[C][C]([C])OC1=O;130.0589:[c]1[c][c]c([C][N+][C][C])[c][c]1;133.0864:[c]1[c][c]c([C][N+][C][C])[c][c]1;147.0656:[c]1[c][c]c([C][N+][C][C])c([c]1)[O];148.0699:[c]1[c][c]c([C][N+][C][C])c([c]1)[O];163.1484:[C]1[C][C]C2([C])[C][C][C][C][C]2[C]1[C];177.1146:[c]1[c][c]c([C][N+][C][C][C])c([c]1)O[C];211.1318:[C]1([C][N+])[C]2[C]([C]C([C])([C])[C]3[C]2O3)OC1=O;215.0909:[c]1[c][c]c([C][N+][C][C]2[C][C]([C])OC2=O)[c][c]1;217.0664:[c]1[c][c]c([C][N+][C][C]2[C][C]OC2=O)c([c]1)[O];301.1426:[c]1[c][c]c([C][N+][C][C]2[C]3[C]([C][C][C]4[C]3O4)OC2=O)c([c]1)O[C];309.2045:[c]1[c][c]c([C][N+][C][C][C]2[C][C]C3([C])[C][C][C][C]([C])C43[C]2O4)[c][c]1;309.243:[C]1[C][C]C2([C])[C][C]([C]([C][C][N+][C][c][c]O[C])[C]3C2([C]1[C])O3)[O];324.2287:[c]1[c][c]c([C][N+][C][C][C]2[C][C]C3([C])[C][C][C][C]([C])[C]3[C]2)c([c]1)O[C];326.2605:[c]1[c][c]c([C][N+][C][C][C]2[C][C]C3([C])[C][C][C][C]([C])[C]3[C]2)c([c]1)O[C];341.2356:[c]1[c][c]c([C][N+][C][C][C]2[C][C]C3([C])[C][C][C][C]([C])C43[C]2O4)c([c]1)O[C];342.239:[c]1[c][c]c([C][N+][C][C][C]2[C][C]C3([C])[C][C][C][C]([C])C43[C]2O4)c([c]1)O[C];345.2295:[c]1[c][c]c([C][N+][C][C][C]2[C]([C]C3([C])[C][C][C][C]C43[C]2O4)[O])c([c]1)O[C];359.2466:[c]1[c][c]c([C][N+][C][C][C]2[C]([C]C3([C])[C][C][C][C]([C])C43[C]2O4)[O])c([c]1)O[C];360.2497:[c]1[c][c]c([C][N+][C][C][C]2[C]([C]C3([C])[C][C][C][C]([C])C43[C]2O4)[O])c([c]1)O[C] 386.23258492409 CNP0116892 C23H32NO4+ 80.0487:[C5H7N-H]+;81.0697:[C6H10-H]+;83.0487:[C5H6O]+H+;85.1023:[C6H11+H]+H+;91.0541:[C7H4+2H]+H+;95.0184:[C5H5O2-2H]+;95.086:[C7H12-H]+;102.064:[C4H7NO2]+H+;111.0441:[C6H7O2]+;112.0469:[C6H7O2]+H+;130.0589:[C9H10N-2H]+;133.0864:[C9H10N]+H+;147.0656:[C9H11NO-2H]+;148.0699:[C9H11NO-H]+;163.1484:[C12H18]+H+;177.1146:[C11H14NO]+H+;211.1318:[C11H15NO3+H]+H+;215.0909:[C13H14NO2-H]+;217.0664:[C12H13NO3-2H]+;301.1426:[C17H19NO4]+;309.2045:[C21H28NO-H]+;309.243:[C18H28NO3+2H]+H+;324.2287:[C22H32NO-2H]+;326.2605:[C22H32NO]+;341.2356:[C22H32NO2-H]+;342.239:[C22H32NO2]+;345.2295:[C21H29NO3+H]+H+;359.2466:[C22H32NO3]+H+;360.2497:[C22H32NO3+H]+H+ UHFFFAOYSA FOEBWTIHOHDNTR 544.6638246200687 80.0487_25.3;81.0697_50.0;83.0487_99.9;85.1023_33.5;91.0541_32.3;95.0184_25.9;95.086_34.7;102.064_31.1;111.0441_399.6;112.0469_35.3;130.0589_37.0;133.0864_50.5;147.0656_587.6;148.0699_52.3;163.1484_31.1;177.1146_35.8;211.1318_25.3;215.0909_64.6;217.0664_29.4;301.1426_76.4;309.2045_47.6;309.243_31.7;324.2287_45.2;326.2605_41.1;341.2356_763.9;342.239_117.5;345.2295_37.6;359.2466_999.0;360.2497_123.4 29 68 1646 1646_CNP0116892 0.6773212045937642 0.8015810654262634 InChI=1S/C23H31NO4/c1-14-5-4-10-22(2)11-18-19(20-23(14,22)28-20)17(21(25)27-18)13-24-12-15-6-8-16(26-3)9-7-15/h6-9,14,17-20,24H,4-5,10-13H2,1-3H3/p+1 1629.0;1504.0;1224.0;1756.0;865.0;1201.0;1504.0;1056.0;1001.0;1001.0;1256.0;1056.0;1256.0;1156.0;1428.0;1392.0;1101.0;1156.0;1256.0;1044.0;1168.0;1628.0;1428.0;808.0;708.0;1156.0;708.0;808.0 2 80.0487:[c][c]c([c])[C][N+];81.0697:[C]([C])[C]([C])[C][C];83.0487:[c]([c])c([c])O[C];85.1023:[C][C][C][C]([C])[C];91.0541:[c]1[c]c([c][c][c]1)[C];95.0184:[C]1([C])[C][C]OC1=O;95.086:[C][C][C][C]([C])[C][C];102.064:[C]([C][N+][C])C(=O)[O];111.0441:[C]1([C])[C][C]([C])OC1=O;112.0469:[C]1([C])[C][C]([C])OC1=O;130.0589:[c]1[c]c([c][c][c]1)[C][N+][C][C];133.0864:[c]1[c]c([c][c][c]1)[C][N+][C][C];147.0656:[c]1[c]c([c][c]c1[O])[C][N+][C][C];148.0699:[c]1[c]c([c][c]c1[O])[C][N+][C][C];163.1484:[C]1[C][C]C2([C])[C][C][C][C][C]2[C]1[C];177.1146:[c]1[c]c([c][c]c1O[C])[C][N+][C][C][C];211.1318:[C]1([C][N+])[C]2[C]([C]C([C])([C])[C]3[C]2O3)OC1=O;215.0909:[c]1[c]c([c][c][c]1)[C][N+][C][C]2[C][C]([C])OC2=O;217.0664:[c]1[c]c([c][c]c1[O])[C][N+][C][C]2[C][C]OC2=O;301.1426:[c]1[c]c([c][c]c1O[C])[C][N+][C][C]2[C]3[C]([C][C][C]4[C]3O4)OC2=O;309.2045:[C]1[C][C]C2([C])[C][C][C]([C][C][N+][C]c3[c][c][c][c][c]3)[C]4C2([C]1[C])O4;324.2287:[C]1[C][C]C2([C])[C][C][C]([C][C][N+][C]c3[c][c]c([c][c]3)O[C])[C][C]2[C]1[C];326.2605:[C]1[C][C]C2([C])[C][C][C]([C][C][N+][C]c3[c][c]c([c][c]3)O[C])[C][C]2[C]1[C];341.2356:[C]1[C][C]C2([C])[C][C][C]([C][C][N+][C]c3[c][c]c([c][c]3)O[C])[C]4C2([C]1[C])O4;342.239:[C]1[C][C]C2([C])[C][C][C]([C][C][N+][C]c3[c][c]c([c][c]3)O[C])[C]4C2([C]1[C])O4;345.2295:[C]1[C][C]C2([C])[C][C]([C]([C][C][N+][C]c3[c][c]c([c][c]3)O[C])[C]4C2([C]1)O4)[O];359.2466:[C]1[C][C]C2([C])[C][C]([C]([C][C][N+][C]c3[c][c]c([c][c]3)O[C])[C]4C2([C]1[C])O4)[O];360.2497:[C]1[C][C]C2([C])[C][C]([C]([C][C][N+][C]c3[c][c]c([c][c]3)O[C])[C]4C2([C]1[C])O4)[O] 386.23258492409 CNP0046074 C23H32NO4+ 80.0487:[C5H7N-H]+;81.0697:[C6H10-H]+;83.0487:[C5H6O]+H+;85.1023:[C6H11+H]+H+;91.0541:[C7H4+2H]+H+;95.0184:[C5H5O2-2H]+;95.086:[C7H12-H]+;102.064:[C4H7NO2]+H+;111.0441:[C6H7O2]+;112.0469:[C6H7O2]+H+;130.0589:[C9H10N-2H]+;133.0864:[C9H10N]+H+;147.0656:[C9H11NO-2H]+;148.0699:[C9H11NO-H]+;163.1484:[C12H18]+H+;177.1146:[C11H15NO]+;211.1318:[C11H15NO3+H]+H+;215.0909:[C13H14NO2-H]+;217.0664:[C12H13NO3-2H]+;301.1426:[C17H19NO4]+;309.2045:[C21H28NO-H]+;324.2287:[C22H32NO-2H]+;326.2605:[C22H32NO]+;341.2356:[C22H32NO2-H]+;342.239:[C22H32NO2]+;345.2295:[C21H29NO3+H]+H+;359.2466:[C22H32NO3]+H+;360.2497:[C22H32NO3+H]+H+ UHFFFAOYSA CSUXWMCNCBHXHE 535.1255054296463 80.0487_25.3;81.0697_50.0;83.0487_99.9;85.1023_33.5;91.0541_32.3;95.0184_25.9;95.086_34.7;102.064_31.1;111.0441_399.6;112.0469_35.3;130.0589_37.0;133.0864_50.5;147.0656_587.6;148.0699_52.3;163.1484_31.1;177.1146_35.8;211.1318_25.3;215.0909_64.6;217.0664_29.4;301.1426_76.4;309.2045_47.6;324.2287_45.2;326.2605_41.1;341.2356_763.9;342.239_117.5;345.2295_37.6;359.2466_999.0;360.2497_123.4 28 68 1646 1646_CNP0046074 0.6733179306607916 0.7946527613632183 InChI=1S/C23H32NO4/c1-22(2)10-7-11-23(3,28-22)12-8-17-19-16(9-13-24(17,4)5)14-18-20(21(19)25-6)27-15-26-18/h14,17H,7,9-11,13,15H2,1-6H3/q+1 1101.0;1156.0;1156.0;708.0;2032.0;1256.0;1584.0;1156.0;1889.0;1889.0;1324.0;1572.0;796.0;1201.0;1373.0;1268.0;1573.0;1397.0;1068.0;1197.0;1690.0;708.0;808.0;1080.0;1540.0;1440.0;1540.0;720.0;820.0;1324.0;1573.0;2032.0 2 80.0487:[C]#C[C][N+]([C])[C];81.0697:[C]([C])[C]([C])C#[C];83.0487:C(#[C])C([C])([C])[O];85.1023:[C]([C][C])[C]([C])[C];87.044:[c]([c]O[C])O[C];91.0541:[C][C][C][C]([C])C#[C];95.0184:c1([c])c([c])O[C]O1;95.086:[C][C][C][C]([C])C#[C];111.0441:[C][C][c][c][c]O[C][O];112.0469:[C][C][c][c][c]O[C][O];115.0393:c1([c]O[C]O1)[c]O[C];133.0864:[C]#C[C]1[c][c][C][C][N+]1([C])[C];149.0239:[c]1[c]c2c(c([c]1)O[C])O[C]O2;161.0125:[c]1[c]c2c(c(c1[C])O[C])O[C]O2;177.1146:[C]([C]c1[c][c][c]c([c]1)O[C])[N+]([C])[C];211.0939:[C]#C[C]1c2c([C][C][N+]1([C])[C])[c][c][c]c2O[C];211.1318:[C]([C]c1[c]c(c(c([c]1)O[C])[O])[O])[N+]([C])[C];213.0734:[C]1[C]c2[c]c3c([c]c2[C]([C])[N+]1([C])[C])O[C]O3;213.1095:[C]#C[C]1c2c([C][C][N+]1([C])[C])[c][c][c]c2O[C];215.0909:[C]1[C]c2[c]c3c([c]c2[C]([C])[N+]1([C])[C])O[C]O3;217.0664:[c]1[c]c2c(c(c1[C]([C])[N+]([C])[C])O[C])O[C]O2;227.0888:[C]#C[C]1c2c([C][C][N+]1([C])[C])[c]c3c([c]2)O[C]O3;301.1426:C(#C[C]1c2c([C][C][N+]1([C])[C])[c]c3c(c2O[C])O[C]O3)[C]([C])[O];309.2045:[C]1[C][C]C([C])(C#C[C]2c3c([C][C][N+]2([C])[C])[c][c][c][c]3)OC1([C])[C];323.2255:[C]([C][C][C]([C])C#C[C]1c2c([C][C][N+]1([C])[C])[c][c][c]c2O[C])[C]([C])[C];324.2287:[C]([C][C][C]([C])C#C[C]1c2c([C][C][N+]1([C])[C])[c][c][c]c2O[C])[C]([C])[C];326.2605:[C]([C][C][C]([C])C#C[C]1c2c([C][C][N+]1([C])[C])[c][c][c]c2O[C])[C]([C])[C];341.2356:[C]1[C][C]C([C])(C#C[C]2c3c([C][C][N+]2([C])[C])[c][c][c]c3O[C])OC1([C])[C];342.239:[C]1[C][C]C([C])(C#C[C]2c3c([C][C][N+]2([C])[C])[c][c][c]c3O[C])OC1([C])[C];345.2295:[C]1[C][C]C([C])(C#C[C]2[c]c([C][C][N+]2([C])[C])[c]c3[c]O[C]O3)OC1([C])[C];359.2466:[C]1[C][C]C([C])(C#C[C](c2c([C])[c][c]c(c2O[C])O[C])[N+]([C])[C])OC1([C])[C];360.2497:[C]([C])C([C])(C#C[C]1c(c([C][C][N+]1([C])[C])[c])c([c]O[C])O[C])OC([C])([C])[C] 386.23258492409 CNP0369381 C23H32NO4+ 80.0487:[C5H7N-H]+;81.0697:[C6H7+H]+H+;83.0487:[C5H5O+H]+H+;85.1023:[C6H12]+H+;87.044:[C4H5O2+H]+H+;91.0541:[C7H9-2H]+;95.0184:[C5H2O2]+H+;95.086:[C7H9+H]+H+;111.0441:[C6H7O2]+;112.0469:[C6H7O2]+H+;115.0393:[C5H5O3+H]+H+;133.0864:[C9H11N]+;149.0239:[C8H6O3-H]+;161.0125:[C9H7O3-2H]+;177.1146:[C11H14NO]+H+;211.0939:[C14H15NO-2H]+;211.1318:[C11H14NO3+2H]+H+;213.0734:[C13H13NO2-2H]+;213.1095:[C14H15NO]+;215.0909:[C13H13NO2]+;217.0664:[C12H13NO3-2H]+;227.0888:[C14H13NO2]+;301.1426:[C17H20NO4-H]+;309.2045:[C21H27NO]+;323.2255:[C22H30NO-H]+;324.2287:[C22H30NO]+;326.2605:[C22H30NO+H]+H+;341.2356:[C22H30NO2]+H+;342.239:[C22H30NO2+H]+H+;345.2295:[C21H29NO3+H]+H+;359.2466:[C22H30NO3+2H]+H+;360.2497:[C22H32NO3+H]+H+ UHFFFAOYSA XPNINXWCURKQBU 530.5002561898383 80.0487_25.3;81.0697_50.0;83.0487_99.9;85.1023_33.5;87.044_42.9;91.0541_32.3;95.0184_25.9;95.086_34.7;111.0441_399.6;112.0469_35.3;115.0393_111.7;133.0864_50.5;149.0239_76.4;161.0125_25.3;177.1146_35.8;211.0939_47.0;211.1318_25.3;213.0734_44.7;213.1095_45.8;215.0909_64.6;217.0664_29.4;227.0888_70.5;301.1426_76.4;309.2045_47.6;323.2255_211.6;324.2287_45.2;326.2605_41.1;341.2356_763.9;342.239_117.5;345.2295_37.6;359.2466_999.0;360.2497_123.4 32 68 1646 1646_CNP0369381 0.6483635695561064 0.7810306727732937 InChI=1S/C20H34O7/c1-11-7-14(22)9-19(3,4)20(11,26)6-5-12(2)27-15-8-13(10-21)16(23)18(25)17(15)24/h7,12-13,15-18,21,23-26H,5-6,8-10H2,1-4H3 1703.0;696.0;796.0;696.0;1244.0;1044.0;1044.0;1044.0;1044.0;1156.0;808.0;708.0;908.0;820.0;708.0;696.0;696.0;1144.0;708.0;908.0;1492.0;1156.0;1056.0;1156.0;1256.0;696.0;696.0;796.0 2 81.0697:[C]([C])[C][C]([C])[C];83.0487:[C]([C])=[C]C([C])=O;87.044:[C]([C])([C][O])[C][O];89.0602:[C]([C])([C][O])[C][O];95.0184:C([C])(=[C][C]=O)[C][O];101.0599:[C]([C])([C])O[C][C][O];102.064:[C]([C])([C])O[C][C][O];111.0441:C([C])(=[C][C]=O)[C]([C])[O];112.0469:C([C])(=[C][C]=O)[C]([C])[O];115.0393:[C]([C])[C]([C]([C][O])[O])[O];129.0547:[C]1[C][C][C]([C]([C]1[O])[O])[O];130.0589:[C]1[C][C][C]([C]([C]1[O])[O])[O];133.0864:[C]1[C][C][C]([C]([C]1[O])[O])[O];143.0699:[C]1([C][C][C]([C]([C]1[O])[O])[O])[C];147.0656:[C]1[C][C]([C]([C]([C]1[O])[O])[O])[O];148.0699:[C]([C])([C][O])[C]([C]([C][O])[O])[O];173.0784:[C]([C])O[C]1[C][C][C]([C]([C]1[O])[O])[O];177.1146:[C]([C])([C])O[C]([C])[C]([C]([C][O])[O])[O];211.1318:[C]([C][C]([C])[O])C1([C]=[C]C([C]C1([C])[C])=O)[O];213.1095:[C][C][C]([C])O[C]1[C][C]([C])[C]([C]([C]1[O])[O])[O];225.1087:[C]([C][C]([C])O[C][C][O])[C](C([C])=[C]C([C])=O)[O];309.2045:[C]([C][C]([C])O[C]([C][C][C])[C][O])C1(C([C])=[C]C([C]C1([C])[C])=O)[O];341.2356:[C]([C][C]([C])O[C]1[C][C]([C])[C]([C]([C]1[O])[O])[O])C(C([C])=[C])(C([C])([C])[C])[O];342.239:[C]([C][C]([C])O[C]1[C][C]([C])[C]([C]([C]1[O])[O])[O])C(C([C])=[C])(C([C])([C])[C])[O];343.2334:[C]([C][C]([C])O[C]1[C][C]([C])[C]([C]([C]1[O])[O])[O])C(C([C])=[C])(C([C])([C])[C])[O];345.2295:[C]([C][C]([C])O[C]1[C][C]([C][O])[C]([C]([C]1[O])[O])[O])C(C([C])=[C])([C]([C])[C])[O];359.2466:[C]([C][C]([C])O[C]1[C][C]([C][O])[C]([C]([C]1[O])[O])[O])C(C([C])=[C])(C([C])([C])[C])[O];360.2497:[C]([C][C]([C])O[C]1[C][C]([C][O])[C]([C]([C]1[O])[O])[O])C(C([C])=[C])(C([C])([C])[C])[O] 386.230453428 CNP0218975 C20H34O7 81.0697:[C6H9]+;83.0487:[C5H6O]+H+;87.044:[C4H8O2-H]+;89.0602:[C4H8O2]+H+;95.0184:[C5H5O2-2H]+;101.0599:[C5H9O2]+;102.064:[C5H9O2]+H+;111.0441:[C6H7O2]+;112.0469:[C6H7O2]+H+;115.0393:[C5H8O3-H]+;129.0547:[C6H10O3-H]+;130.0589:[C6H10O3]+;133.0864:[C6H10O3+2H]+H+;143.0699:[C7H12O3-H]+;147.0656:[C6H10O4]+H+;148.0699:[C6H12O4]+;173.0784:[C8H13O4]+;177.1146:[C8H15O4+H]+H+;211.1318:[C12H18O3]+H+;213.1095:[C11H19O4-2H]+;225.1087:[C12H18O4-H]+;309.2045:[C18H27O4+H]+H+;341.2356:[C19H32O5]+H+;342.239:[C19H32O5+H]+H+;343.2334:[C19H32O5+2H]+H+;345.2295:[C18H32O6]+H+;359.2466:[C19H34O6]+H+;360.2497:[C19H34O6+H]+H+ UHFFFAOYSA BHXJSTODGQOUCK 521.4063200228028 81.0697_50.0;83.0487_99.9;87.044_42.9;89.0602_43.5;95.0184_25.9;101.0599_393.7;102.064_31.1;111.0441_399.6;112.0469_35.3;115.0393_111.7;129.0547_646.4;130.0589_37.0;133.0864_50.5;143.0699_24.1;147.0656_587.6;148.0699_52.3;173.0784_23.5;177.1146_35.8;211.1318_25.3;213.1095_45.8;225.1087_23.5;309.2045_47.6;341.2356_763.9;342.239_117.5;343.2334_23.5;345.2295_37.6;359.2466_999.0;360.2497_123.4 28 68 1646 1646_CNP0218975 0.7639472590267774 0.7672378907914175 InChI=1S/C21H30N4O3/c1-24(2)8-9-25(3)19-20(26)18(17-13-27-21(19)28-17)23-12-14-10-15-6-4-5-7-16(15)22-11-14/h4-7,10-11,17-21,23,26H,8-9,12-13H2,1-3H3 1326.0;1936.0;1101.0;1325.0;1101.0;1201.0;1001.0;348.0;448.0;1629.0;305.0;2020.0;1920.0;2020.0;2120.0;1530.0;1201.0;665.0;1001.0;2020.0;1516.0;2022.0;710.0;1325.0;2548.0;1936.0;1416.0;1516.0;1685.0;1768.0;1628.0;2144.0 2 80.0487:[c]([c])[c][c]n[c];87.044:[C]1[C]O[C]([C])O1;91.0541:[c]1[c][c]c([c])[c][c]1;102.064:[C]1([C]O[C]O1)[C][N];112.0469:[C]1[C]O[C]([C][N][C])O1;115.0393:[C]1[C]O[C]([C][C][O])O1;129.0547:[c]1[c][c]c2[c][c][c]nc2[c]1;130.0589:[c]1[c][c]c2[c][c][c]nc2[c]1;133.0864:[c]([c])c1[c][c]c([c]n1)[C][N];143.0699:[c]1[c][c]c2[c]c([c]nc2[c]1)[C];147.0656:c1([c][c][c]n[c]1)[C][N][C][C][O];148.0699:c1([c][c][c]n[c]1)[C][N][C][C][O];173.0784:[c]([c])c1[c][c]c([c]n1)[C][N][C][C][O];177.1146:[c]([c])c1[c][c]c([c]n1)[C][N][C][C][O];197.0809:[c]([c][n])[C][N][C]1[C]2[C]O[C]([C][C]1[O])O2;211.0939:[c]1[c][c]c2[c]c([c]nc2[c]1)[C][N][C][C]([C])[O];211.1318:[C]([C]N([C])[C])N([C])[C]1[C][C][C]2[C]O[C]1O2;213.1095:[c]1[c][c]c2[c]c([c]nc2[c]1)[C][N][C][C]([C])[O];215.0909:[c]([c])c1[c][c]c([c]n1)[C][N][C][C]2[C]O[C]O2;225.1087:[c]1[c][c]c2[c]c([c]nc2[c]1)[C][N][C][C]([C])O[C];227.0888:[c]1[c][c]c([c]c([c])[C][N][C][C]2[C]O[C]O2)[c][c]1;301.1426:[c]1[c][c]c2[c]c([c]nc2[c]1)[C][N][C]3[C]4[C]O[C]([C]([C]3[O])[N])O4;309.2045:[C]([C]N([C])[C])N([C])[C]1[C]([C]([C]2[C]O[C]1O2)[N][C]c([c])[c][n])[O];323.2255:[c]([c])[c][c][c][C][N][C]1[C]2[C]O[C]([C]([C]1[O])N([C])[C][C]N([C])[C])O2;324.2287:[C]([C]N([C])[C])N([C])[C]1[C]([C]([C]2[C]O[C]1O2)[N][C]c([c])[c]n[c])[O];341.2356:[c]1[c][c]c2[c]c([c]nc2[c]1)[C][N][C][C]([C])O[C][C]N([C])[C][C]N([C])[C];342.239:[c]1[c][c]c2[c]c([c]nc2[c]1)[C][N][C][C]([C])O[C][C]N([C])[C][C]N([C])[C];343.2334:[c]1[c][c]c([c][c][C][N][C]2[C]3[C]O[C]([C]([C]2)N([C])[C][C]N([C])[C])O3)[c][c]1;345.2295:[c]([c])c1[c]c([c]nc1[c][c])[C][N][C]([C][O])[C]([C]N([C])[C][C]N([C])[C])[O];359.2466:[c]1[c][c]c2[c]c([c]nc2[c]1)[C][N][C]([C])[C]([C]([C][O])N([C])[C][C]N([C])[C])[O];360.2497:[c]([c])c1c([c])[c]c([c]n1)[C][N][C]2[C]([C])O[C][C]([C]2[O])N([C])[C][C]N([C])[C];371.2249:[c]1[c][c]c([c]c([c])[C][N][C]2[C]3[C]O[C]([C]([C]2[O])N([C])[C][C]N([C])[C])O3)[c][c]1 386.23179082000007 CNP0124644 C21H30N4O3 80.0487:[C5H4N+H]+H+;87.044:[C4H5O2+H]+H+;91.0541:[C7H5+H]+H+;102.064:[C4H6NO2+H]+H+;112.0469:[C5H8NO2-2H]+;115.0393:[C5H7O3]+;129.0547:[C9H6N]+H+;130.0589:[C9H6N+H]+H+;133.0864:[C8H7N2+H]+H+;143.0699:[C10H8N]+H+;147.0656:[C8H8N2O-H]+;148.0699:[C8H8N2O]+;173.0784:[C10H10N2O-H]+;177.1146:[C10H10N2O+2H]+H+;197.0809:[C9H12N2O3]+H+;211.0939:[C13H13N2O-2H]+;211.1318:[C11H18N2O2]+H+;213.1095:[C13H13N2O]+;215.0909:[C12H12N2O2-H]+;225.1087:[C14H14N2O-H]+;227.0888:[C14H14NO2-H]+;301.1426:[C16H17N3O3+H]+H+;309.2045:[C15H26N4O3-H]+;323.2255:[C17H27N3O3+H]+H+;324.2287:[C16H26N4O3+H]+H+;341.2356:[C20H28N4O]+H+;342.239:[C20H28N4O+H]+H+;343.2334:[C20H27N3O2+H]+H+;345.2295:[C19H27N4O2+H]+H+;359.2466:[C20H28N4O2+2H]+H+;360.2497:[C20H29N4O2+2H]+H+;371.2249:[C21H30N3O3-H]+ UHFFFAOYSA UIXWIIMZDPANES 512.1984310797081 80.0487_25.3;87.044_42.9;91.0541_32.3;102.064_31.1;112.0469_35.3;115.0393_111.7;129.0547_646.4;130.0589_37.0;133.0864_50.5;143.0699_24.1;147.0656_587.6;148.0699_52.3;173.0784_23.5;177.1146_35.8;197.0809_31.1;211.0939_47.0;211.1318_25.3;213.1095_45.8;215.0909_64.6;225.1087_23.5;227.0888_70.5;301.1426_76.4;309.2045_47.6;323.2255_211.6;324.2287_45.2;341.2356_763.9;342.239_117.5;343.2334_23.5;345.2295_37.6;359.2466_999.0;360.2497_123.4;371.2249_34.1 32 68 1646 1646_CNP0124644 0.6433775133796549 0.7186186485529692 InChI=1S/C21H30N4O3/c1-16(26)22-9-7-18(8-10-22)23-11-12-25-19(14-23)15-24(21(25)27)13-17-3-5-20(28-2)6-4-17/h3-6,18-19H,7-15H2,1-2H3 1834.0;1527.0;1627.0;1729.0;1224.0;1070.0;1213.0;765.0;1115.0;958.0;1213.0;1303.0;1353.0;1627.0;405.0;1213.0;753.0;610.0;710.0;1013.0;1527.0 2 80.0487:[c][c]c([c])[C][N];81.0697:[c][c]c([c][c])[C];83.0487:[c]([c])c([c])O[C];91.0541:[c]1[c]c([c][c][c]1)[C];95.0184:[C]1([C])[C][N]C([N]1)=O;111.0441:[C]1([C])[C]N([C])C([N]1)=O;115.0393:[c]1[c]c([c][c][c]1)[C][N][C];147.0656:[c]1[c]c([c][c][c]1)[C]N([C])[C]=O;148.0699:[c]1[c]c([c][c]c1O[C])[C][N][C];173.0784:[c]1[c]c([c][c][c]1)[C]N2[C][C][N]C2=O;177.1146:[c]([c]c([c])[C][N][C][C][C])c([c])O[C];211.1318:[C]1[C][C]([C][C]N1C([C])=O)[N][C][C][N][C]=O;213.1095:[c]1[c]c([c][c][c]1)[C]N2[C][C]([C])N([C][C])C2=O;215.0909:[c]1[c]c([c][c]c1[O])[C]N2[C][C]([C])N([C])C2=O;341.2356:[c]1[c]c([c][c][c]1)[C]N2[C][C]3[C]N([C][C]N3C2=O)[C]4[C][C]N([C][C]4)[C][C];342.239:[c]1[c]c([c][c]c1O[C])[C][N][C][C]2[C]N([C][C][N]2)[C]3[C][C]N([C][C]3)[C][C];343.2334:[c]([c]c([c])[C][N][C][C][C]N([C][C])[C]1[C][C]N([C][C]1)C([C])=O)c([c])O[C];345.2295:[c]1[c]c([c][c]c1O[C])[C]N2[C][C]3[C]N([C][C]N3C2=O)[C]4[C][C][N][C][C]4;359.2466:[c]1[c]c([c][c]c1O[C])[C][N][C][C]2[C]N([C][C][N]2)[C]3[C][C]N([C][C]3)C([C])=O;360.2497:[c]1[c]c([c][c]c1O[C])[C][N][C][C]2[C]N([C][C][N]2)[C]3[C][C]N([C][C]3)C([C])=O;371.2249:[c]([c]c([c])[C]N([C][C][C]N([C][C])[C]1[C][C]N([C][C]1)C([C])=O)[C]=O)c([c])O[C] 386.23179082 CNP0331622 C21H30N4O3 80.0487:[C5H5N]+H+;81.0697:[C6H6+2H]+H+;83.0487:[C5H6O]+H+;91.0541:[C7H5+H]+H+;95.0184:[C4H5N2O-2H]+;111.0441:[C5H7N2O]+;115.0393:[C8H7N-2H]+;147.0656:[C9H6NO+2H]+H+;148.0699:[C9H11NO-H]+;173.0784:[C10H8N2O]+H+;177.1146:[C11H14NO]+H+;211.1318:[C10H16N3O2]+H+;213.1095:[C13H14N2O-H]+;215.0909:[C12H13N2O2-2H]+;341.2356:[C20H26N4O+2H]+H+;342.239:[C20H30N4O]+;343.2334:[C20H30N3O2-H]+;345.2295:[C19H27N4O2+H]+H+;359.2466:[C20H30N4O2]+H+;360.2497:[C20H30N4O2+H]+H+;371.2249:[C21H30N3O3-H]+ UHFFFAOYSA NUSHGSUIPAMMJX 479.7408323431156 80.0487_25.3;81.0697_50.0;83.0487_99.9;91.0541_32.3;95.0184_25.9;111.0441_399.6;115.0393_111.7;147.0656_587.6;148.0699_52.3;173.0784_23.5;177.1146_35.8;211.1318_25.3;213.1095_45.8;215.0909_64.6;341.2356_763.9;342.239_117.5;343.2334_23.5;345.2295_37.6;359.2466_999.0;360.2497_123.4;371.2249_34.1 21 68 1646 1646_CNP0331622 0.6164081326317092 0.7135442917034371 InChI=1S/C23H33NO4/c1-14(25)18-6-7-19-17-5-4-15-12-16(24-28-13-21(26)27)8-10-22(15,2)20(17)9-11-23(18,19)3/h12,17-20H,4-11,13H2,1-3H3,(H,26,27)/p-1 1756.0;1044.0;796.0;713.0;1244.0;1409.0;1044.0;1291.0;1056.0;1091.0;448.0;348.0;796.0;1018.0;448.0;1244.0;1256.0;1520.0;1044.0;1056.0 2 81.0697:[C]1[C][C][C]([C])[C]1;83.0487:[C][C][C]C([C])=O;86.9934:C([C]O[N])(=O)[O-];91.0541:[C]1[C][C][C]=[C][C]1[C];95.086:[C]1[C][C]C([C])([C])[C]1;112.0469:[C][C][C]=NO[C][C]=O;130.0589:[C][C][C]=NO[C]C(=O)[O-];133.0864:[C][C]C1=[C]C([C][C][C]1[C])=[N];148.0699:[C]1[C]C([C]=C([C])[C]1[C])=NO[C];163.1484:[C]([C])[C]1[C]2[C][C][C]C2([C])[C][C][C]1;177.1146:[C]1[C]C2=[C]C([C][C]C2([C])[C][C]1)=N[O];211.1318:[C]([C]C([C])=NO[C]C(=O)[O-])[C]([C])[C][C][C];217.0664:[C]1[C]C2=[C]C([C][C][C]2[C][C]1)=NO[C]C(=O)[O-];324.2287:[C]1[C]C2=[C]C([C][C]C2([C])[C]3[C][C]C4([C])[C]([C][C][C]4[C]13)[C][C])=NO[C];326.2605:[C]1[C]C2=[C]C([C][C]C2([C])[C]3[C][C]C4([C])[C]([C][C][C]4[C]13)[C][C])=NO[C];341.2356:[C]1[C]C2=[C]C([C][C]C2([C])[C]3[C][C]C4([C])[C]([C][C][C]4[C]13)C([C])=O)=NO[C];342.239:[C]1[C]C2=[C]C([C][C]C2([C])[C]3[C][C]C4([C])[C]([C][C][C]4[C]13)C([C])=O)=NO[C];345.2295:[C]1[C]C2=[C]C([C][C]C2([C])[C]3[C][C]C4([C])[C][C][C][C]4[C]13)=NO[C]C(=O)[O-];359.2466:[C]1[C][C](C([C])=O)C2([C])[C][C][C]([C]([C])[C]12)C3([C])[C][C]C([C]=[C]3)=NO[C][C]=O;360.2497:[C]1[C][C]C([C])([C][C][C]=NO[C][C]=O)[C]2[C][C]C3([C])[C]([C][C][C]3[C]12)C([C])=O 386.23368208391 CNP0219739 C23H32NO4- 81.0697:[C6H9]+;83.0487:[C5H8O-H]+;86.9934:[C2H2NO3-H]+;91.0541:[C7H8-H]+;95.086:[C7H11]+;112.0469:[C5H6NO2]+;130.0589:[C5H6NO3+H]+H+;133.0864:[C9H12N-H]+;148.0699:[C9H12NO-2H]+;163.1484:[C12H19]+;177.1146:[C11H14NO]+H+;211.1318:[C11H15NO3+H]+H+;217.0664:[C12H13NO3-2H]+;324.2287:[C22H32NO-2H]+;326.2605:[C22H32NO]+;341.2356:[C22H32NO2-H]+;342.239:[C22H32NO2]+;345.2295:[C21H29NO3+H]+H+;359.2466:[C22H30NO3+2H]+H+;360.2497:[C22H31NO3+2H]+H+ UHFFFAOYSA PPELYUTTZHLIAZ 476.353255102388 81.0697_50.0;83.0487_99.9;86.9934_23.5;91.0541_32.3;95.086_34.7;112.0469_35.3;130.0589_37.0;133.0864_50.5;148.0699_52.3;163.1484_31.1;177.1146_35.8;211.1318_25.3;217.0664_29.4;324.2287_45.2;326.2605_41.1;341.2356_763.9;342.239_117.5;345.2295_37.6;359.2466_999.0;360.2497_123.4 20 68 1646 1646_CNP0219739 0.6197606702267391 0.7096522886014046 InChI=1S/C21H30N4O3/c1-4-16-15-25(21(27)23-18-7-5-8-19(14-18)28-3)12-9-17(16)13-20(26)24(2)11-6-10-22/h5,7-8,14,16-17H,4,6,9,11-13,15H2,1-3H3,(H,23,27) 990.0;1937.0;1201.0;958.0;1101.0;1058.0;753.0;1158.0;1101.0;348.0;1529.0;2034.0;970.0;1070.0;970.0;1113.0;1158.0;918.0;853.0;1672.0;1672.0;1772.0;1291.0;1303.0;708.0;908.0;1596.0;2167.0 2 80.0487:[c]([c][c])c([c])[N];81.0697:[C]([C])[C]([C])[C][C];83.0487:[C][C][C][C][C]=O;85.1023:[C]([C])[C]([C])[C][C];87.044:[C]([C])[N]C(=[N])[O];95.0184:C([C][C][N][C]=O)#N;95.086:[C]([C])[C]([C])[C][C][C];101.0599:[C]([C])N([C])C(=[N])[O];111.0441:C([C][C]N([C])[C]=O)#N;112.0469:[c]([c][c]O[C])N=[C][O];123.0144:[c]([c][c]O[C])N=C([N])[O];147.0656:[c]1[c][c]c([c]c1N=[C][N])O[C];148.0699:[c]1[c][c]c([c]c1N=[C][N])O[C];149.0239:[c]1[c][c]c([c]c1N=C([N])[O])[O];173.0784:[c]1[c][c]c([c]c1N=[C][N][C][C])O[C];177.1146:[C]([C])[C]([C])[C][C]C([N][C][C]C#N)=O;211.1318:[C]([C])[C]1[C]N([C][C][C]1[C]C([N][C])=O)[C][O];301.1426:[c]1[c][c]c([c]c1N=C(N2[C][C][C]([C]C([N][C])=O)[C][C]2)[O])O[C];309.2045:[C]([C])[C]1[C]N([C][C][C]1[C]C(N([C])[C])=O)C(=N[c][c][c]O[C])[O];323.2255:[C]([C])[C]1[C]N([C][C][C]1[C]C(N([C])[C][C])=O)C(=N[c][c][c]O[C])[O];324.2287:[C]([C])[C]1[C]N([C][C][C]1[C]C(N([C])[C][C])=O)C(=N[c][c][c]O[C])[O];333.2544:[C]([C])[C]1[C]N([C][C][C]1[C][C]N([C])[C])C(=Nc2[c][c][c]c([c]2)O[C])[O];341.2356:[C]([C])[C]1[C]N([C][C][C]1[C][C]N([C])[C][C]C#N)C(=Nc2[c][c][c][c][c]2)[O];343.2334:[C]([C])[C]1[C]N([C][C][C]1[C]C(N([C])[C][C])=O)[C]=Nc2[c][c][c]c([c]2)O[C];345.2295:[C]([C])[C]1[C]N([C][C][C]1[C]C(N([C])[C][C])=O)[C]=Nc2[c][c][c]c([c]2)O[C];359.2466:[C]([C])[C]([C][N]C(=Nc1[c][c][c]c([c]1)O[C])[O])[C]([C])[C][C]N([C])[C][C]C#N;360.2497:[C]([C])[C]1[C]N([C][C][C]1[C][C]N([C])[C][C]C#N)C(=Nc([c])[c]c([c])O[C])[O];371.2249:[C]([C])[C]1[C]N([C][C][C]1[C]C(N([C])[C][C][C])=O)C(=Nc2[c][c][c]c([c]2)O[C])[O] 386.23179082 CNP0078642 C21H30N4O3 80.0487:[C5H4N+H]+H+;81.0697:[C6H11-2H]+;83.0487:[C5H7O]+;85.1023:[C6H11+H]+H+;87.044:[C3H5N2O+H]+H+;95.0184:[C4H4N2O-H]+;95.086:[C7H13-2H]+;101.0599:[C4H7N2O+H]+H+;111.0441:[C5H7N2O]+;112.0469:[C5H5NO2]+H+;123.0144:[C5H5N2O2-2H]+;147.0656:[C8H6N2O]+H+;148.0699:[C8H6N2O+H]+H+;149.0239:[C7H5N2O2]+;173.0784:[C10H10N2O-H]+;177.1146:[C10H15N2O-2H]+;211.1318:[C11H19N2O2]+;301.1426:[C16H21N3O3-2H]+;309.2045:[C16H25N3O3+H]+H+;323.2255:[C17H27N3O3+H]+H+;324.2287:[C17H27N3O3+2H]+H+;333.2544:[C19H28N3O2+2H]+H+;341.2356:[C20H26N4O+2H]+H+;343.2334:[C20H28N3O2]+H+;345.2295:[C20H28N3O2+2H]+H+;359.2466:[C20H28N4O2+2H]+H+;360.2497:[C20H29N4O2+2H]+H+;371.2249:[C21H30N3O3-H]+ UHFFFAOYSA UHOSUODWKJPGKS 473.755002452793 80.0487_25.3;81.0697_50.0;83.0487_99.9;85.1023_33.5;87.044_42.9;95.0184_25.9;95.086_34.7;101.0599_393.7;111.0441_399.6;112.0469_35.3;123.0144_30.6;147.0656_587.6;148.0699_52.3;149.0239_76.4;173.0784_23.5;177.1146_35.8;211.1318_25.3;301.1426_76.4;309.2045_47.6;323.2255_211.6;324.2287_45.2;333.2544_29.4;341.2356_763.9;343.2334_23.5;345.2295_37.6;359.2466_999.0;360.2497_123.4;371.2249_34.1 28 68 1646 1646_CNP0078642 0.60775714433613 0.674535410731807 InChI=1S/C20H34O7/c21-17(11-6-2-1-5-9-16-20(25,26)27)12-7-3-4-8-13-18(22)14-10-15-19(23)24/h2-4,6,8,13,17-18,21-22,25-27H,1,5,7,9-12,14-16H2,(H,23,24) 808.0;696.0;696.0;896.0;348.0;448.0;796.0;348.0;708.0;708.0;1191.0;348.0;348.0;1072.0;972.0;712.0;348.0;612.0;448.0;612.0;348.0 2 81.0697:[C](=[C][C][C])[C]=[C];83.0487:[C](=[C])[C]=[C][C][O];85.1023:[C]([C][C][C][C])=[C];87.044:[C][C][C]C(=O)[O];89.0602:[C][C][C]C(=O)[O];95.086:[C]([C][C][C][C])=[C][C];101.0599:[C]([C])[C][C][C]([O])[O];102.064:[C]([C])[C][C][C]([O])[O];111.0441:[C]([C][C]C(=O)[O])[C][C];112.0469:[C]([C][C]C(=O)[O])[C][C];129.0547:[C]([C][C]C(=O)[O])[C]([C])[O];130.0589:[C]([C][C]C(=O)[O])[C]([C])[O];133.0864:[C][C][C][C][C]C([O])([O])[O];143.0699:[C](=[C])[C]([C][C][C]C(=O)[O])[O];211.1318:[C](=[C][C][C][C])[C]=[C][C]([C][C][C]C(=O)[O])[O];309.2045:[C]([C][C][C])=[C][C][C]([C][C][C]=[C][C]=[C][C]([C][C][C]C(=O)[O])[O])[O];309.243:[C]([C][C][C][C])=[C][C][C]([C][C][C]=[C][C]=[C][C]([C][C][C][C][O])[O])[O];323.2255:[C]([C][C][C][C])=[C][C][C]([C][C][C]=[C][C]=[C][C]([C][C][C]C(=O)[O])[O])[O];324.2287:[C]([C][C][C][C])=[C][C][C]([C][C][C]=[C][C]=[C][C]([C][C][C]C(=O)[O])[O])[O];341.2356:[C]([C][C][C][C]C([O])([O])[O])=[C][C][C]([C][C][C]=[C][C]=[C][C]([C][C][C])[O])[O];342.239:[C]([C][C][C][C]C([O])([O])[O])=[C][C][C]([C][C][C]=[C][C]=[C][C]([C][C][C])[O])[O] 386.2304534279999 CNP0041127 C20H34O7 81.0697:[C6H8]+H+;83.0487:[C5H6O]+H+;85.1023:[C6H10+2H]+H+;87.044:[C4H7O2]+;89.0602:[C4H7O2+H]+H+;95.086:[C7H12-H]+;101.0599:[C5H9O2]+;102.064:[C5H9O2]+H+;111.0441:[C6H8O2-H]+;112.0469:[C6H8O2]+;129.0547:[C6H10O3-H]+;130.0589:[C6H10O3]+;133.0864:[C6H12O3]+H+;143.0699:[C7H11O3]+;211.1318:[C12H17O3+H]+H+;309.2045:[C18H29O4]+;309.243:[C19H31O3+H]+H+;323.2255:[C19H31O4]+;324.2287:[C19H31O4]+H+;341.2356:[C19H32O5]+H+;342.239:[C19H32O5+H]+H+ UHFFFAOYSA LSVHZFZMMXHHBS 450.3114134889164 81.0697_50.0;83.0487_99.9;85.1023_33.5;87.044_42.9;89.0602_43.5;95.086_34.7;101.0599_393.7;102.064_31.1;111.0441_399.6;112.0469_35.3;129.0547_646.4;130.0589_37.0;133.0864_50.5;143.0699_24.1;211.1318_25.3;309.2045_47.6;309.243_31.7;323.2255_211.6;324.2287_45.2;341.2356_763.9;342.239_117.5 21 68 1646 1646_CNP0041127 0.6362433343200739 0.6594409054350538 InChI=1S/C21H30N4O3/c1-27-13-11-25(15-16-6-4-10-24-9-3-2-7-19(16)24)21(26)18-14-17(22-23-18)20-8-5-12-28-20/h5,8,12,14,16,19H,2-4,6-7,9-11,13,15H2,1H3,(H,22,23) 1022.0;1201.0;653.0;653.0;2649.0;1630.0;2034.0;1660.0;1426.0;1469.0;1148.0;1248.0;1529.0;1760.0;1729.0;1001.0;1527.0;1772.0;1101.0;1325.0;1303.0;1969.0;1582.0;1355.0;1326.0;2167.0 2 80.0487:[C]1[C][C][N][C][C]1;95.0184:[c]1[c]c([C]=O)nn1;102.064:[C]([C][N][C]=O)O[C];111.0441:c([c])(-c([c])o[c])n[n];112.0469:[C]([C][N]C([c])=O)O[C];115.0393:[c]([c][c])[c]-c1[c][c]nn1;123.0144:c1([c]c([C]=O)nn1)-[c]o;129.0547:[C]([C][N]C([c][n])=O)O[C];143.0699:[C]([C]N([C])C([c][n])=O)O[C];147.0656:[c]1[c][c]oc1-c2[c]c([C])nn2;148.0699:[c]1[c][c]oc1-c2[c]c([C])nn2;149.0239:c1([c]c([C]=O)nn1)-c([c])o[c];197.0809:[C]([C][N]C(c1[c]c(-[c]o)nn1)=O)O[C];211.0939:[C]([C][N]C(c1[c]c(-[c]o[c])nn1)=O)O[C];211.1318:[C]1[C][C][N][C]([C])[C]1[C]N([C][C]O[C])[C]=O;217.0664:[c]1[c][c]oc1-[c][c]c(C([N][C][C]O[C])=O)[n];225.1087:[C]([C]N([C])C(c1[c]c(-[c]o[c])nn1)=O)O[C];301.1426:[c]1[c][c]oc1-c2[c]c(C(N([C][C]O[C])[C][C]([C])[C][C])=O)nn2;309.243:[C]1[C][C][C]2[C]([C][C][C]N2[C]1)[C]N([C][C]O[C])C(c([c])n[n])=O;341.2356:[C]1[C][C][C]2[C]([C][C][C]N2[C]1)[C]N([C][C])[C]c3[c]c(-c4[c][c][c]o4)nn3;342.239:[C]1[C][C][C]2[C]([C][C][C]N2[C]1)[C]N([C][C]O[C])[C][c][c][c]-c3[c][c][c]o3;343.2334:[C]1[C][C][C]2[C]([C][C][C]N2[C]1)[C]N([C][C])C([c][c]c(-c3[c][c][c]o3)[n])=O;345.2295:[C]1[C][C][C]2[C]([C][C][C]N2[C]1)[C]N([C][C]O[C])C(c3[c]c(-[c][c])nn3)=O;359.2466:[C]1[C][C][C]2[C]([C][C][C]N2[C]1)[C]N([C][C]O[C])C([c][c][c]-c3[c][c][c]o3)=O;360.2497:[C]1[C][C][C]2[C]([C][C][C]N2[C]1)[C]N([C][C]O[C])[C]c3[c]c(-c([c])o[c])nn3;371.2249:[C]1[C][C][C]2[C]([C][C][C]N2[C]1)[C]N([C][C]O[C])C(c([c][c]-c3[c][c][c]o3)[n])=O 386.23179082 CNP0365261 C21H30N4O3 80.0487:[C5H8N-2H]+;95.0184:[C4H2N2O]+H+;102.064:[C4H7NO2]+H+;111.0441:[C5H4N2O+2H]+H+;112.0469:[C5H7NO2-H]+;115.0393:[C7H5N2-2H]+;123.0144:[C5H2N2O2]+H+;129.0547:[C5H7N2O2+H]+H+;143.0699:[C6H9N2O2+H]+H+;147.0656:[C8H5N2O+H]+H+;148.0699:[C8H5N2O+2H]+H+;149.0239:[C7H4N2O2]+H+;197.0809:[C8H9N3O3+H]+H+;211.0939:[C9H10N3O3+2H]+H+;211.1318:[C11H19N2O2]+;217.0664:[C11H11N2O3-2H]+;225.1087:[C10H12N3O3+2H]+H+;301.1426:[C16H20N3O3-H]+;309.243:[C16H27N4O2+H]+H+;341.2356:[C20H26N4O+2H]+H+;342.239:[C21H29N2O2]+H+;343.2334:[C20H26N3O2+2H]+H+;345.2295:[C19H28N4O2]+H+;359.2466:[C21H29N2O3+H]+H+;360.2497:[C20H29N4O2+2H]+H+;371.2249:[C21H29N3O3]+ UHFFFAOYSA WRVCFCAGGBWLAG 440.2345103227468 80.0487_25.3;95.0184_25.9;102.064_31.1;111.0441_399.6;112.0469_35.3;115.0393_111.7;123.0144_30.6;129.0547_646.4;143.0699_24.1;147.0656_587.6;148.0699_52.3;149.0239_76.4;197.0809_31.1;211.0939_47.0;211.1318_25.3;217.0664_29.4;225.1087_23.5;301.1426_76.4;309.243_31.7;341.2356_763.9;342.239_117.5;343.2334_23.5;345.2295_37.6;359.2466_999.0;360.2497_123.4;371.2249_34.1 26 68 1646 1646_CNP0365261 0.5913265948093123 0.6375127431040963 InChI=1S/C21H30N4O3/c1-26-12-13-27-19-10-9-17(14-22-19)20-23-21(28-24-20)18-8-5-11-25(18)15-16-6-3-2-4-7-16/h9-10,14,16,18H,2-8,11-13,15H2,1H3 1320.0;908.0;1201.0;1685.0;448.0;1225.0;1325.0;1001.0;1225.0;1225.0;1101.0;1325.0;1580.0;1680.0;1704.0;753.0;708.0;1935.0;2035.0;1772.0;765.0;665.0;808.0;1056.0;2780.0;1810.0;1910.0;1780.0;2203.0;2203.0;2546.0;2646.0 2 80.0487:[c]1[c][c][c]n[c]1;81.0697:[C]([C])[C]([C][C])[C];83.0487:[c]([c])[c]O[C][C];85.1023:[C]1[C][C][C][C][C]1;87.044:[C]([C]O[C])O[c];89.0602:[C]([C]O[C])O[c];95.0184:[C]([C])c1n[c]no1;101.0599:[C]([C]O[C])O[c][c];102.064:[C]([C]O[C])O[c][n];111.0441:[C]([C])[C]c1n[c]no1;112.0469:[c]([c])[c]O[C][C]O[C];147.0656:[c]1[c]c([c]nc1O[C][C])-[c][n];148.0699:[c]1[c]c([c]nc1O[C][C])-[c][n];149.0239:[c]1[c]c([c]nc1O[C])-[c]no;155.1785:[C]1[C][C][C][C]([C]1)[C][N][C][C][C];161.0125:[c]1[c]c([c]nc1[O])-c2n[c]on2;173.0784:[C]([C][C])[C]c1nc(-c([c][c])[c])no1;177.1146:[C]([C][C])[C]c1nc(-c([c][c])[c])no1;197.0809:[C]([C]O[C])O[c]n[c][c]-c1n[c]on1;213.0734:[C]1[C][C][N][C]1c2nc(-c3[c][c][c]n[c]3)no2;215.0909:[C]1[C][C][N][C]1c2nc(-c3[c][c][c]n[c]3)no2;227.0888:[C]1[C][C]N([C])[C]1c2nc(-c3[c][c][c]n[c]3)no2;301.1426:[C]1[C][C]N([C][C])[C]1c2nc(-c3[c][c]c(n[c]3)O[C][C][O])no2;333.2544:[C]1[C][C][C][C]([C]1)[C]N2[C][C][C][C]2[c]n[c]-[c][c]n[c]O[C][C]O[C];341.2356:[C]1[C][C][C][C]([C]1)[C]N2[C][C][C][C]2[c]nc(-c3[c][c]c(n[c]3)O[C][C])[n];342.239:[C]1[C][C][C][C]([C]1)[C]N2[C][C][C][C]2[c]nc(-c3[c][c]c(n[c]3)O[C][C])[n];343.2334:[C]1[C][C][C][C]([C]1)[C]N2[C][C][C][C]2c(n[c]-c3[c][c]c(n[c]3)O[C][C])o;345.2295:[C]1[C][C][C][C]([C]1)[C][N][C]([C])[c]nc(-c2[c][c]c(n[c]2)O[C][C]O[C])[n];359.2466:[C]1[C][C][C][C]([C]1)[C][N][C]([C][C])[c]nc(-c2[c][c]c(n[c]2)O[C][C]O[C])[n];360.2497:[C]1[C][C][C][C]([C]1)[C]N2[C][C][C][C]2c(n[c]-c([c][c][c]O[C][C]O[C])[c])o;361.2527:[C]1[C][C][C][C]([C]1)[C]N2[C][C][C][C]2c(n[c]-c([c][c][c]O[C][C]O[C])[c])o;371.2249:[C]1[C][C][C][C]([C]1)[C]N2[C][C][C][C]2c(n[c]-c3[c][c]c(n[c]3)O[C][C]O[C])o 386.23179082 CNP0015842 C21H30N4O3 80.0487:[C5H3N+2H]+H+;81.0697:[C6H11-2H]+;83.0487:[C5H5O+H]+H+;85.1023:[C6H11+H]+H+;87.044:[C4H7O2]+;89.0602:[C4H7O2+H]+H+;95.0184:[C4H3N2O]+;101.0599:[C5H8O2]+H+;102.064:[C4H7NO2]+H+;111.0441:[C5H5N2O+H]+H+;112.0469:[C6H9O2-H]+;147.0656:[C8H6N2O]+H+;148.0699:[C8H6N2O+H]+H+;149.0239:[C7H5N2O2]+;155.1785:[C10H19N+H]+H+;161.0125:[C7H3N3O2]+;173.0784:[C10H10N2O-H]+;177.1146:[C10H10N2O+2H]+H+;197.0809:[C8H8N3O3+2H]+H+;213.0734:[C11H10N4O-H]+;215.0909:[C11H10N4O]+H+;227.0888:[C12H12N4O-H]+;301.1426:[C15H17N4O3]+;333.2544:[C19H28N3O2+2H]+H+;341.2356:[C20H27N4O+H]+H+;342.239:[C20H27N4O+2H]+H+;343.2334:[C20H26N3O2+2H]+H+;345.2295:[C19H26N4O2+2H]+H+;359.2466:[C20H28N4O2+2H]+H+;360.2497:[C21H30N2O3+H]+H+;361.2527:[C21H30N2O3+2H]+H+;371.2249:[C21H30N3O3-H]+ UHFFFAOYSA VQXHZHMMOYAPEZ 425.5955430908338 80.0487_25.3;81.0697_50.0;83.0487_99.9;85.1023_33.5;87.044_42.9;89.0602_43.5;95.0184_25.9;101.0599_393.7;102.064_31.1;111.0441_399.6;112.0469_35.3;147.0656_587.6;148.0699_52.3;149.0239_76.4;155.1785_29.4;161.0125_25.3;173.0784_23.5;177.1146_35.8;197.0809_31.1;213.0734_44.7;215.0909_64.6;227.0888_70.5;301.1426_76.4;333.2544_29.4;341.2356_763.9;342.239_117.5;343.2334_23.5;345.2295_37.6;359.2466_999.0;360.2497_123.4;361.2527_41.7;371.2249_34.1 32 68 1646 1646_CNP0015842 0.5757332285641118 0.6373620422087674 InChI=1S/C21H30N4O3/c1-16(26)22-8-7-20(28)24-14-21(15-24)13-23(10-17-5-3-2-4-6-17)11-18-9-19(27)12-25(18)21/h2-6,18-19,27H,7-15H2,1H3,(H,22,26) 970.0;1627.0;1729.0;1423.0;305.0;1466.0;853.0;970.0;1058.0;610.0;1406.0;696.0;653.0;1213.0;1113.0;1570.0;753.0;1158.0;1713.0;348.0;1439.0;1539.0;1549.0;1596.0;2167.0 2 80.0487:[C]1([C][C][C][N]1)[C];81.0697:[c]([c])c([c][c])[C];87.044:[C]([C]C([N])=O)[N];91.0541:[c]1[c][c][c]c([c]1)[C];101.0599:[C]([C]C([N][C])=O)[N];102.064:[C]([C][C]=O)N=[C][O];111.0441:[C]([C]C([N])=O)N=[C][C];115.0393:[C]([C]C([N])=O)N=[C][O];129.0547:[C]([C]C([N])=O)N=C([C])[O];130.0589:[c]1[c][c][c]c([c]1)[C][N][C][C];133.0864:[c]1[c][c][c]c([c]1)[C]N([C])[C];143.0699:[C]([C]C([N][C])=O)N=C([C])[O];147.0656:[C]([C]C(N1[C][C][C]1)=O)N=[C][C];148.0699:[C]([C]C(N1[C][C][C]1)=O)N=[C][C];177.1146:[c]([c])[c]c([c][c])[C][N][C][C][C][C][O];211.1318:[C]12[C][C]([C]N1C3([C][N][C]2)[C]N([C]3)[C]=O)[O];213.1095:[c]1[c][c][c]c([c]1)[C][N][C][C]2[C]N([C]2)C([C])=O;225.1087:[C]([C]C(N1[C][C]([C]1)[N][C][C][O])=O)N=C([C])[O];309.2045:[C]([C]C(N1[C]C2([C]N([C])[C][C]3[C][C]([C]N32)[O])[C]1)=O)N=C([C])[O];341.2356:[c]1[c][c][c]c([c]1)[C]N2[C][C]([C])N([C])C3([C]2)[C]N([C]3)[C][C][C]N=C([C])[O];342.239:[c]1[c][c][c]c([c]1)[C]N2[C][C]([C])N([C])C3([C]2)[C]N([C]3)[C][C][C]N=C([C])[O];345.2295:[c]1[c][c][c]c([c]1)[C][N][C][C]([C])N([C])[C]2[C]N([C]2)C([C][C]N=C([C])[O])=O;359.2466:[c]1[c][c][c]c([c]1)[C][N][C]C2([C]N([C]2)[C][C][C]N=C([C])[O])N3[C][C]([C][C]3)[O];360.2497:[c]([c])c([c][c])[C]N1[C][C]2[C][C]([C]N2C3([C]1)[C]N([C]3)[C][C][C]N=C([C])[O])[O];371.2249:[c]([c])[c]c([c][c])[C]N([C][C][C][C]([C])[O])[C][C]1[C]N([C]1)C([C][C]N=C([C])[O])=O 386.23179082 CNP0016882 C21H30N4O3 80.0487:[C5H6N]+;81.0697:[C6H6+2H]+H+;87.044:[C3H4N2O+2H]+H+;91.0541:[C7H7]+;101.0599:[C4H6N2O+2H]+H+;102.064:[C4H5NO2+2H]+H+;111.0441:[C5H6N2O]+H+;115.0393:[C4H5N2O2+H]+H+;129.0547:[C5H8N2O2]+H+;130.0589:[C9H9N-H]+;133.0864:[C9H11N]+;143.0699:[C6H10N2O2]+H+;147.0656:[C8H9N2O-2H]+;148.0699:[C8H9N2O-H]+;177.1146:[C11H14NO]+H+;211.1318:[C10H15N3O2+H]+H+;213.1095:[C13H15N2O-2H]+;225.1087:[C10H16N3O3-H]+;309.2045:[C15H25N4O3]+;341.2356:[C20H28N4O]+H+;342.239:[C20H28N4O+H]+H+;345.2295:[C19H26N4O2+2H]+H+;359.2466:[C20H28N4O2+2H]+H+;360.2497:[C20H29N4O2+2H]+H+;371.2249:[C21H30N3O3-H]+ UHFFFAOYSA ZWUHPSPJDMTGCB 425.4949370557615 80.0487_25.3;81.0697_50.0;87.044_42.9;91.0541_32.3;101.0599_393.7;102.064_31.1;111.0441_399.6;115.0393_111.7;129.0547_646.4;130.0589_37.0;133.0864_50.5;143.0699_24.1;147.0656_587.6;148.0699_52.3;177.1146_35.8;211.1318_25.3;213.1095_45.8;225.1087_23.5;309.2045_47.6;341.2356_763.9;342.239_117.5;345.2295_37.6;359.2466_999.0;360.2497_123.4;371.2249_34.1 25 68 1646 1646_CNP0016882 0.591011661021239 0.6346627364915016 InChI=1S/C21H30N4O3/c1-20(2,3)18(26)24-14-21(15-24)13-23(11-17-12-28-10-9-25(17)21)19(27)22-16-7-5-4-6-8-16/h4-8,17H,9-15H2,1-3H3,(H,22,27) 753.0;1937.0;1627.0;1101.0;1013.0;1834.0;305.0;1115.0;1070.0;1451.0;1113.0;1551.0;1013.0;1213.0;1156.0;1608.0;753.0;653.0;1573.0;2144.0;1682.0 2 80.0487:[c]([c])c([c][c])[N];87.044:[N]=C(N([C])[C])[O];95.0184:[c]([c])[c]N=C([N])[O];111.0441:[C]1[C][N][C]([C][N])[C]O1;115.0393:[c]1[c][c][c]c([c]1)N=[C][N];129.0547:[c]1[c][c][c]c([c]1)N=[C][N][C];130.0589:[c]1[c][c][c]c([c]1)N=[C][N][C];133.0864:[c]1[c][c][c]c([c]1)N=[C][N][C];143.0699:[c]1[c][c][c]c([c]1)N=[C]N([C])[C];147.0656:[c]1[c][c][c]c([c]1)N=C([N][C])[O];148.0699:[c]1[c][c][c]c([c]1)N=C([N][C])[O];177.1146:[c]([c])[c]c([c][c])N=C([N][C][C][C])[O];211.1318:[C]1[C]N2[C]([C][N][C]C32[C]N([C]3)[C]=O)[C]O1;301.1426:[c]1[c][c][c]c([c]1)N=C(N2[C][C]([C][O])[N]C3([C]2)[C]N([C]3)[C]=O)[O];309.2045:[C]1[C]N2[C]([C]N([C]C32[C]N([C]3)C(C([C])([C])[C])=O)C(=[N])[O])[C]O1;341.2356:[c]1[c][c][c]c([c]1)N=C(N2[C][C]([C])N([C])C3([C]2)[C]N([C]3)[C]C([C])([C])[C])[O];342.239:[c]1[c][c][c]c([c]1)N=C(N2[C][C]([C])N([C])C3([C]2)[C]N([C]3)[C]C([C])([C])[C])[O];345.2295:[c]1[c][c][c]c([c]1)N=C(N2[C][C]([C][O])[N]C3([C]2)[C]N([C]3)[C]C([C])([C])[C])[O];359.2466:[c]1[c][c][c]c([c]1)N=C([N][C]C2([C]N([C]2)C(C([C])([C])[C])=O)N([C][C])[C][C])[O];360.2497:[c]([c])c([c][c])N=C(N1[C][C]([C])N([C][C])C2([C]1)[C]N([C]2)C(C([C])([C])[C])=O)[O];371.2249:[c]([c])[c]c([c][c])N=C(N([C][C][C]O[C][C])[C][C]1[C]N([C]1)C(C([C])([C])[C])=O)[O] 386.23179082 CNP0005626 C21H30N4O3 80.0487:[C5H4N+H]+H+;87.044:[C3H5N2O+H]+H+;95.0184:[C4H3N2O]+;111.0441:[C5H9N2O-2H]+;115.0393:[C7H4N2-H]+;129.0547:[C8H6N2-H]+;130.0589:[C8H6N2]+;133.0864:[C8H6N2+2H]+H+;143.0699:[C9H8N2-H]+;147.0656:[C8H8N2O-H]+;148.0699:[C8H8N2O]+;177.1146:[C10H11N2O+H]+H+;211.1318:[C10H15N3O2+H]+H+;301.1426:[C15H17N4O3]+;309.2045:[C15H25N4O3]+;341.2356:[C20H28N4O]+H+;342.239:[C20H28N4O+H]+H+;345.2295:[C19H26N4O2+2H]+H+;359.2466:[C20H28N4O2+2H]+H+;360.2497:[C20H29N4O2+2H]+H+;371.2249:[C21H30N3O3-H]+ UHFFFAOYSA FNPKXITUCFMSLW 423.69291428031977 80.0487_25.3;87.044_42.9;95.0184_25.9;111.0441_399.6;115.0393_111.7;129.0547_646.4;130.0589_37.0;133.0864_50.5;143.0699_24.1;147.0656_587.6;148.0699_52.3;177.1146_35.8;211.1318_25.3;301.1426_76.4;309.2045_47.6;341.2356_763.9;342.239_117.5;345.2295_37.6;359.2466_999.0;360.2497_123.4;371.2249_34.1 21 68 1646 1646_CNP0005626 0.5762728561762593 0.6344712743824809 InChI=1S/C21H30N4O3/c1-26-12-13-27-19-14-17(9-10-22-19)20-23-21(28-24-20)18-8-5-11-25(18)15-16-6-3-2-4-7-16/h9-10,14,16,18H,2-8,11-13,15H2,1H3 1320.0;908.0;1201.0;448.0;1225.0;1325.0;1001.0;1225.0;1225.0;1101.0;1573.0;1580.0;1680.0;1704.0;753.0;708.0;1935.0;2035.0;1773.0;765.0;665.0;808.0;1056.0;2775.0;1810.0;1910.0;1780.0;2203.0;2203.0;2546.0;2646.0 2 80.0487:[c]1[c][c][c][c]n1;81.0697:[C]([C])[C]([C][C])[C];85.1023:[C]1[C][C][C][C][C]1;87.044:[C]([C]O[C])O[c];89.0602:[C]([C]O[C])O[c];95.0184:[C]([C])c1n[c]no1;101.0599:[C]([C]O[C])O[c][c];102.064:[C]([C]O[C])O[c][n];111.0441:[C]([C])[C]c1n[c]no1;112.0469:[C]([C]O[C])O[c][c][c];147.0656:[c]1[c]c([c]c(n1)O[C][C])-[c][n];148.0699:[c]1[c]c([c]c(n1)O[C][C])-[c][n];149.0239:[c]1[c]c([c]c(n1)O[C])-[c]no;155.1785:[C]1[C][C][C][C]([C]1)[C][N][C][C][C];161.0125:[c]1[c]c([c]c(n1)[O])-c2n[c]on2;173.0784:[C]([C][C])[C]c1nc(-c([c][c])[c])no1;177.1146:[C]([C][C])[C]c1nc(-c([c][c])[c])no1;197.0809:[C]([C]O[C])Oc([c][c]-c1n[c]on1)[n];213.0734:[C]1[C][C][N][C]1c2nc(-c3[c][c]n[c][c]3)no2;215.0909:[C]1[C][C][N][C]1c2nc(-c3[c][c]n[c][c]3)no2;227.0888:[C]1[C][C]N([C])[C]1c2nc(-c3[c][c]n[c][c]3)no2;301.1426:[C]1[C][C]N([C][C])[C]1c2nc(-c3[c][c]nc([c]3)O[C][C][O])no2;333.2544:[C]1[C][C][C][C]([C]1)[C]N2[C][C][C][C]2[c]nc(-[c][c][c]O[C][C]O[C])[n];341.2356:[C]1[C][C][C][C]([C]1)[C]N2[C][C][C][C]2[c]nc(-c3[c][c]nc([c]3)O[C][C])[n];342.239:[C]1[C][C][C][C]([C]1)[C]N2[C][C][C][C]2[c]nc(-c3[c][c]nc([c]3)O[C][C])[n];343.2334:[C]1[C][C][C][C]([C]1)[C]N2[C][C][C][C]2c(n[c]-c3[c][c]nc([c]3)O[C][C])o;345.2295:[C]1[C][C][C][C]([C]1)[C][N][C]([C])[c]nc(-c2[c][c]nc([c]2)O[C][C]O[C])[n];359.2466:[C]1[C][C][C][C]([C]1)[C][N][C]([C][C])[c]nc(-c2[c][c]nc([c]2)O[C][C]O[C])[n];360.2497:[C]1[C][C][C][C]([C]1)[C]N2[C][C][C][C]2c(n[c]-c([c][c])[c][c]O[C][C]O[C])o;361.2527:[C]1[C][C][C][C]([C]1)[C]N2[C][C][C][C]2c(n[c]-c([c][c])[c][c]O[C][C]O[C])o;371.2249:[C]1[C][C][C][C]([C]1)[C]N2[C][C][C][C]2c(n[c]-c3[c][c]nc([c]3)O[C][C]O[C])o 386.23179082 CNP0016044 C21H30N4O3 80.0487:[C5H3N+2H]+H+;81.0697:[C6H11-2H]+;85.1023:[C6H11+H]+H+;87.044:[C4H7O2]+;89.0602:[C4H7O2+H]+H+;95.0184:[C4H3N2O]+;101.0599:[C5H8O2]+H+;102.064:[C4H7NO2]+H+;111.0441:[C5H5N2O+H]+H+;112.0469:[C6H8O2]+;147.0656:[C8H6N2O]+H+;148.0699:[C8H6N2O+H]+H+;149.0239:[C7H5N2O2]+;155.1785:[C10H19N+H]+H+;161.0125:[C7H3N3O2]+;173.0784:[C10H10N2O-H]+;177.1146:[C10H10N2O+2H]+H+;197.0809:[C8H8N3O3+2H]+H+;213.0734:[C11H10N4O-H]+;215.0909:[C11H10N4O]+H+;227.0888:[C12H12N4O-H]+;301.1426:[C15H17N4O3]+;333.2544:[C19H28N3O2+2H]+H+;341.2356:[C20H27N4O+H]+H+;342.239:[C20H27N4O+2H]+H+;343.2334:[C20H26N3O2+2H]+H+;345.2295:[C19H26N4O2+2H]+H+;359.2466:[C20H28N4O2+2H]+H+;360.2497:[C21H30N2O3+H]+H+;361.2527:[C21H30N2O3+2H]+H+;371.2249:[C21H30N3O3-H]+ UHFFFAOYSA QKFQCEOSDIEQGK 423.5650965682012 80.0487_25.3;81.0697_50.0;85.1023_33.5;87.044_42.9;89.0602_43.5;95.0184_25.9;101.0599_393.7;102.064_31.1;111.0441_399.6;112.0469_35.3;147.0656_587.6;148.0699_52.3;149.0239_76.4;155.1785_29.4;161.0125_25.3;173.0784_23.5;177.1146_35.8;197.0809_31.1;213.0734_44.7;215.0909_64.6;227.0888_70.5;301.1426_76.4;333.2544_29.4;341.2356_763.9;342.239_117.5;343.2334_23.5;345.2295_37.6;359.2466_999.0;360.2497_123.4;361.2527_41.7;371.2249_34.1 31 68 1646 1646_CNP0016044 0.574260426722623 0.6330335591624967 InChI=1S/C21H30N4O3/c1-26-13-14-27-20-17(9-5-11-22-20)19-23-21(28-24-19)18-10-6-12-25(18)15-16-7-3-2-4-8-16/h5,9,11,16,18H,2-4,6-8,10,12-15H2,1H3 1320.0;908.0;1201.0;448.0;1225.0;1325.0;1001.0;1673.0;1225.0;1101.0;1573.0;1580.0;1680.0;1704.0;753.0;708.0;1935.0;2035.0;1772.0;765.0;665.0;808.0;1056.0;2775.0;1810.0;1910.0;1780.0;2203.0;2203.0;2546.0;2646.0 2 80.0487:[c]1[c][c]n[c][c]1;81.0697:[C]([C])[C]([C][C])[C];85.1023:[C]1[C][C][C][C][C]1;87.044:[C]([C]O[C])O[c];89.0602:[C]([C]O[C])O[c];95.0184:[C]([C])c1n[c]no1;101.0599:[C]([C]O[C])O[c][c];102.064:[C]([C]O[C])O[c][n];111.0441:[C]([C])[C]c1n[c]no1;112.0469:[C]([C]O[C])O[c][c][c];147.0656:[c]1[c][c]nc(c1-[c][n])O[C][C];148.0699:[c]1[c][c]nc(c1-[c][n])O[C][C];149.0239:[c]1[c][c]nc(c1-[c]no)O[C];155.1785:[C]1[C][C][C][C]([C]1)[C][N][C][C][C];161.0125:[c]1[c][c]nc(c1-c2n[c]on2)[O];173.0784:[c]([c][c])[c]-c1nc([C][C][C][C])on1;177.1146:[c]([c][c])[c]-c1nc([C][C][C][C])on1;197.0809:[C]([C]O[C])Oc([c]-c1n[c]on1)n[c];213.0734:[c]1[c][c]n[c]c1-c2nc([C]3[C][C][C][N]3)on2;215.0909:[c]1[c][c]n[c]c1-c2nc([C]3[C][C][C][N]3)on2;227.0888:[c]1[c][c]n[c]c1-c2nc([C]3[C][C][C]N3[C])on2;301.1426:[c]1[c][c]nc(c1-c2nc([C]3[C][C][C]N3[C][C])on2)O[C][C][O];333.2544:[C]1[C][C][C][C]([C]1)[C]N2[C][C][C][C]2[c]nc(-c([c])[c]O[C][C]O[C])[n];341.2356:[C]1[C][C][C][C]([C]1)[C]N2[C][C][C][C]2[c]nc(-c3[c][c][c]nc3O[C][C])[n];342.239:[C]1[C][C][C][C]([C]1)[C]N2[C][C][C][C]2[c]nc(-c3[c][c][c]nc3O[C][C])[n];343.2334:[C]1[C][C][C][C]([C]1)[C]N2[C][C][C][C]2c(n[c]-c3[c][c][c]nc3O[C][C])o;345.2295:[C]1[C][C][C][C]([C]1)[C][N][C]([C])[c]nc(-c2[c][c][c]nc2O[C][C]O[C])[n];359.2466:[C]1[C][C][C][C]([C]1)[C][N][C]([C][C])[c]nc(-c2[c][c][c]nc2O[C][C]O[C])[n];360.2497:[C]1[C][C][C][C]([C]1)[C]N2[C][C][C][C]2c(n[c]-c([c][c][c])[c]O[C][C]O[C])o;361.2527:[C]1[C][C][C][C]([C]1)[C]N2[C][C][C][C]2c(n[c]-c([c][c][c])[c]O[C][C]O[C])o;371.2249:[C]1[C][C][C][C]([C]1)[C]N2[C][C][C][C]2c(n[c]-c3[c][c][c]nc3O[C][C]O[C])o 386.23179082 CNP0015685 C21H30N4O3 80.0487:[C5H3N+2H]+H+;81.0697:[C6H11-2H]+;85.1023:[C6H11+H]+H+;87.044:[C4H7O2]+;89.0602:[C4H7O2+H]+H+;95.0184:[C4H3N2O]+;101.0599:[C5H7O2+H]+H+;102.064:[C4H7NO2]+H+;111.0441:[C5H5N2O+H]+H+;112.0469:[C6H8O2]+;147.0656:[C8H6N2O]+H+;148.0699:[C8H6N2O+H]+H+;149.0239:[C7H5N2O2]+;155.1785:[C10H19N+H]+H+;161.0125:[C7H3N3O2]+;173.0784:[C10H10N2O-H]+;177.1146:[C10H10N2O+2H]+H+;197.0809:[C8H8N3O3+2H]+H+;213.0734:[C11H10N4O-H]+;215.0909:[C11H10N4O]+H+;227.0888:[C12H12N4O-H]+;301.1426:[C15H17N4O3]+;333.2544:[C19H28N3O2+2H]+H+;341.2356:[C20H27N4O+H]+H+;342.239:[C20H27N4O+2H]+H+;343.2334:[C20H26N3O2+2H]+H+;345.2295:[C19H26N4O2+2H]+H+;359.2466:[C20H28N4O2+2H]+H+;360.2497:[C21H30N2O3+H]+H+;361.2527:[C21H30N2O3+2H]+H+;371.2249:[C21H30N3O3-H]+ UHFFFAOYSA XMYUEKUXJKDTFS 422.605295848172 80.0487_25.3;81.0697_50.0;85.1023_33.5;87.044_42.9;89.0602_43.5;95.0184_25.9;101.0599_393.7;102.064_31.1;111.0441_399.6;112.0469_35.3;147.0656_587.6;148.0699_52.3;149.0239_76.4;155.1785_29.4;161.0125_25.3;173.0784_23.5;177.1146_35.8;197.0809_31.1;213.0734_44.7;215.0909_64.6;227.0888_70.5;301.1426_76.4;333.2544_29.4;341.2356_763.9;342.239_117.5;343.2334_23.5;345.2295_37.6;359.2466_999.0;360.2497_123.4;361.2527_41.7;371.2249_34.1 31 68 1646 1646_CNP0015685 0.5735727363407177 0.6177713874968065 InChI=1S/C21H30N4O3/c1-16(26)22-8-7-20(28)24-11-18-9-19(27)12-25(18)21(15-24)13-23(14-21)10-17-5-3-2-4-6-17/h2-6,18-19,27H,7-15H2,1H3,(H,22,26) 1058.0;753.0;970.0;1627.0;1729.0;958.0;1101.0;1423.0;305.0;348.0;1466.0;853.0;970.0;1058.0;610.0;1439.0;2077.0;1539.0;696.0;653.0;1549.0;1596.0;2167.0;2020.0 2 80.0487:[C]1([C][C][C][N]1)[C];81.0697:[c]([c])c([c][c])[C];87.044:[C]([C]C([N])=O)[N];91.0541:[c]1[c][c][c]c([c]1)[C];101.0599:[C]([C]C([N][C])=O)[N];102.064:[C]([C][C]=O)N=[C][O];111.0441:[C]([C]C([N])=O)N=[C][C];115.0393:[C]([C]C([N])=O)N=[C][O];129.0547:[C]([C]C([N])=O)N=C([C])[O];130.0589:[c]([c])c([c][c])[C]N1[C][C][C]1;133.0864:[c]1[c][c][c]c([c]1)[C]N([C])[C];143.0699:[C]([C]C([N][C])=O)N=C([C])[O];177.1146:[c]([c])[C]N1[C][C]([C]1)N2[C][C]([C][C]2)[O];211.0939:[C]([C]C([N][C][C]1[C][C]([C][N]1)[O])=O)N=[C][O];211.1318:[C]12[C][C]([C]N1C3([C][N][C]3)[C]N([C]2)[C]=O)[O];213.1095:[C]([C]C([N][C][C]1[C][C]([C][N]1)[O])=O)N=[C][O];225.1087:[C]([C]C(N([C][C]1[C][C]([C][N]1)[O])[C])=O)N=[C][O];309.2045:[C]([C]C(N1[C][C]2[C][C]([C]N2C3([C]N([C])[C]3)[C]1)[O])=O)N=C([C])[O];341.2356:[c]1[c][c][c]c([c]1)[C]N2[C]C3([C]2)[C]N([C][C]([C])N3[C])[C][C][C]N=C([C])[O];342.239:[c]1[c][c][c]c([c]1)[C]N2[C]C3([C]2)[C]N([C][C]([C])N3[C])[C][C][C]N=C([C])[O];345.2295:[c]1[c][c][c]c([c]1)[C][N][C][C]2[C]N([C][C]([C])N2[C])C([C][C]N=C([C])[O])=O;359.2466:[c]1[c][c][c]c([c]1)[C]N2[C]C([C]2)([C][N][C][C][C]N=C([C])[O])N3[C][C]([C][C]3)[O];360.2497:[c]([c])c([c][c])[C]N1[C]C2([C]1)[C]N([C][C]3[C][C]([C]N32)[O])[C][C][C]N=C([C])[O];371.2249:[c]([c])[c]c([c][c])[C]N1[C][C]([C]1)[C]N([C][C][C][C]([C])[O])C([C][C]N=C([C])[O])=O 386.23179082 CNP0016743 C21H30N4O3 80.0487:[C5H6N]+;81.0697:[C6H6+2H]+H+;87.044:[C3H4N2O+2H]+H+;91.0541:[C7H7]+;101.0599:[C4H6N2O+2H]+H+;102.064:[C4H5NO2+2H]+H+;111.0441:[C5H6N2O]+H+;115.0393:[C4H5N2O2+H]+H+;129.0547:[C5H8N2O2]+H+;130.0589:[C9H10N-2H]+;133.0864:[C9H11N]+;143.0699:[C6H10N2O2]+H+;177.1146:[C10H14N2O-H]+;211.0939:[C9H14N3O3-H]+;211.1318:[C10H15N3O2+H]+H+;213.1095:[C9H14N3O3]+H+;225.1087:[C10H16N3O3-H]+;309.2045:[C15H25N4O3]+;341.2356:[C20H28N4O]+H+;342.239:[C20H28N4O+H]+H+;345.2295:[C19H26N4O2+2H]+H+;359.2466:[C20H28N4O2+2H]+H+;360.2497:[C20H29N4O2+2H]+H+;371.2249:[C21H30N3O3-H]+ UHFFFAOYSA SMKHEEFZPGNSQZ 412.4164607086925 80.0487_25.3;81.0697_50.0;87.044_42.9;91.0541_32.3;101.0599_393.7;102.064_31.1;111.0441_399.6;115.0393_111.7;129.0547_646.4;130.0589_37.0;133.0864_50.5;143.0699_24.1;177.1146_35.8;211.0939_47.0;211.1318_25.3;213.1095_45.8;225.1087_23.5;309.2045_47.6;341.2356_763.9;342.239_117.5;345.2295_37.6;359.2466_999.0;360.2497_123.4;371.2249_34.1 24 68 1646 1646_CNP0016743 0.5840110951575966 0.6042484024882723 InChI=1S/C21H30N4O3/c26-20(23-6-9-27-10-7-23)24-16-21(17-24)15-22(12-18-4-2-1-3-5-18)13-19-14-28-11-8-25(19)21/h1-5,19H,6-17H2 710.0;1834.0;1627.0;1729.0;1158.0;1361.0;1506.0;305.0;348.0;1549.0;1058.0;1115.0;1263.0;610.0;1428.0;1528.0;1406.0;696.0;653.0;1585.0;1573.0;2144.0;1570.0 2 80.0487:[c]([c])c([c])[C][N];81.0697:[c]([c])c([c][c])[C];87.044:N([C])([C])C([N])=O;91.0541:[c]1[c][c][c]c([c]1)[C];101.0599:N([C])([C])C([N][C])=O;102.064:[C]([C][N][C]=O)O[C];111.0441:[C]1[C][N][C]([C][N])[C]O1;115.0393:[C]([C][N]C([N])=O)O[C];129.0547:[C]1[C]N([C][C]O1)C([N])=O;130.0589:[c]1[c][c][c]c([c]1)[C][N][C][C];133.0864:[c]1[c][c][c]c([c]1)[C]N([C])[C];143.0699:[C]1[C]N([C][C]O1)C([N][C])=O;177.1146:[c]([c])[c]c([c][c])[C][N][C][C][C]O[C];211.1318:[C]1[C]N2[C]([C][N][C]C32[C]N([C]3)[C]=O)[C]O1;213.1095:[c]1[c][c][c]c([c]1)[C]N([C])[C][C]2[C]N([C]2)[C]=O;225.1087:[C]([C][N]C(N1[C][C]([C]1)N2[C][C]O[C][C]2)=O)[O];309.2045:[C]1[C]N([C][C]O1)C(N2[C]C3([C]N([C])[C][C]4[C]O[C][C]N43)[C]2)=O;341.2356:[c]1[c][c][c]c([c]1)[C]N2[C][C]([C])N([C][C])C3([C]2)[C]N([C]3)C(N([C])[C][C])=O;342.239:[c]1[c][c][c]c([c]1)[C]N2[C][C]([C])N([C][C])C3([C]2)[C]N([C]3)C(N([C])[C][C])=O;345.2295:[c]1[c][c][c]c([c]1)[C]N2[C][C]([C])N([C][C])C3([C]2)[C]N([C]3)C([N][C][C][O])=O;359.2466:[c]1[c][c][c]c([c]1)[C]N2[C][C]([C])N([C][C])C3([C]2)[C]N([C]3)C([N][C][C]O[C])=O;360.2497:[c]([c])c([c][c])[C]N1[C][C]2[C]O[C][C]N2C3([C]1)[C]N([C]3)C(N([C][C])[C][C])=O;371.2249:[c]([c])[c]c([c][c])[C]N([C][C][C]O[C][C])[C][C]1[C]N([C]1)C(N2[C][C]O[C][C]2)=O 386.23179082 CNP0012906 C21H30N4O3 80.0487:[C5H5N]+H+;81.0697:[C6H6+2H]+H+;87.044:[C3H4N2O+2H]+H+;91.0541:[C7H7]+;101.0599:[C4H6N2O+2H]+H+;102.064:[C4H6NO2+H]+H+;111.0441:[C5H9N2O-2H]+;115.0393:[C4H6N2O2]+H+;129.0547:[C5H8N2O2]+H+;130.0589:[C9H9N-H]+;133.0864:[C9H11N]+;143.0699:[C6H10N2O2]+H+;177.1146:[C11H14NO]+H+;211.1318:[C10H15N3O2+H]+H+;213.1095:[C13H15N2O-2H]+;225.1087:[C10H15N3O3]+;309.2045:[C15H25N4O3]+;341.2356:[C20H28N4O]+H+;342.239:[C20H28N4O+H]+H+;345.2295:[C19H26N4O2+2H]+H+;359.2466:[C20H28N4O2+2H]+H+;360.2497:[C20H29N4O2+2H]+H+;371.2249:[C21H30N3O3-H]+ UHFFFAOYSA STAZLLUQZFWTJR 403.3886848545296 80.0487_25.3;81.0697_50.0;87.044_42.9;91.0541_32.3;101.0599_393.7;102.064_31.1;111.0441_399.6;115.0393_111.7;129.0547_646.4;130.0589_37.0;133.0864_50.5;143.0699_24.1;177.1146_35.8;211.1318_25.3;213.1095_45.8;225.1087_23.5;309.2045_47.6;341.2356_763.9;342.239_117.5;345.2295_37.6;359.2466_999.0;360.2497_123.4;371.2249_34.1 23 68 1646 1646_CNP0012906 0.5694122002817832 0.6025678891831607 InChI=1S/C21H30N4O3/c26-20(22-17-4-2-1-3-5-17)23-12-19-13-28-11-8-25(19)21(14-23)15-24(16-21)18-6-9-27-10-7-18/h1-5,18-19H,6-16H2,(H,22,26) 915.0;1406.0;1627.0;1101.0;1834.0;305.0;1115.0;1070.0;1428.0;1113.0;1528.0;1013.0;1213.0;1156.0;1604.0;753.0;653.0;1573.0;2144.0;1682.0 2 80.0487:[C]1([C])[C]N([C]1)[C];87.044:[N]=C(N([C])[C])[O];95.0184:[c]([c])[c]N=C([N])[O];111.0441:[C]1[C][N][C]([C][N])[C]O1;115.0393:[c]1[c][c][c]c([c]1)N=[C][N];129.0547:[c]1[c][c][c]c([c]1)N=[C][N][C];130.0589:[c]1[c][c][c]c([c]1)N=[C][N][C];133.0864:[c]1[c][c][c]c([c]1)N=[C][N][C];143.0699:[c]1[c][c][c]c([c]1)N=[C]N([C])[C];147.0656:[c]1[c][c][c]c([c]1)N=C([N][C])[O];148.0699:[c]1[c][c][c]c([c]1)N=C([N][C])[O];177.1146:[c]([c])[c]c([c][c])N=C([N][C][C][C])[O];211.1318:[C]1[C][C]([C][C]O1)N2[C][C]([C][N]C(=[N])[O])[C]2;309.2045:[C]1[C][C]([C][C]O1)N2[C]C3([C]N([C][C]4[C]O[C][C]N43)C(=[N])[O])[C]2;341.2356:[c]1[c][c][c]c([c]1)N=C(N2[C][C]([C])N([C][C])C3([C]2)[C]N([C]3)[C]([C])[C][C])[O];342.239:[c]1[c][c][c]c([c]1)N=C(N2[C][C]([C])N([C][C])C3([C]2)[C]N([C]3)[C]([C])[C][C])[O];345.2295:[c]1[c][c][c]c([c]1)N=C(N2[C][C]N([C][C])C3([C]2)[C]N([C]3)[C][C][C]O[C])[O];359.2466:[c]1[c][c][c]c([c]1)N=C(N2[C][C]([C]O[C])[N]C3([C]2)[C]N([C]3)[C]([C][C])[C][C])[O];360.2497:[c]([c])c([c][c])N=C(N1[C][C]2[C]O[C][C]N2C3([C]1)[C]N([C]3)[C]([C][C])[C][C])[O];371.2249:[c]([c])[c]c([c][c])N=C(N([C][C][C]O[C][C])[C][C]1[C]N([C]1)[C]2[C][C]O[C][C]2)[O] 386.23179082 CNP0005860 C21H30N4O3 80.0487:[C5H7N-H]+;87.044:[C3H5N2O+H]+H+;95.0184:[C4H3N2O]+;111.0441:[C5H9N2O-2H]+;115.0393:[C7H4N2-H]+;129.0547:[C8H6N2-H]+;130.0589:[C8H6N2]+;133.0864:[C8H6N2+2H]+H+;143.0699:[C9H8N2-H]+;147.0656:[C8H8N2O-H]+;148.0699:[C8H8N2O]+;177.1146:[C10H11N2O+H]+H+;211.1318:[C10H16N3O2]+H+;309.2045:[C15H25N4O3]+;341.2356:[C20H28N4O]+H+;342.239:[C20H28N4O+H]+H+;345.2295:[C19H26N4O2+2H]+H+;359.2466:[C20H28N4O2+2H]+H+;360.2497:[C20H29N4O2+2H]+H+;371.2249:[C21H30N3O3-H]+ UHFFFAOYSA APXBFIDTXHPEFJ 402.266795166054 80.0487_25.3;87.044_42.9;95.0184_25.9;111.0441_399.6;115.0393_111.7;129.0547_646.4;130.0589_37.0;133.0864_50.5;143.0699_24.1;147.0656_587.6;148.0699_52.3;177.1146_35.8;211.1318_25.3;309.2045_47.6;341.2356_763.9;342.239_117.5;345.2295_37.6;359.2466_999.0;360.2497_123.4;371.2249_34.1 20 68 1646 1646_CNP0005860 0.5629339097155885 0.5902594703309343 InChI=1S/C20H34O7/c1-10-6-11(2)15(20(4,5)8-10)13(22)7-12(3)26-19-18(25)17(24)16(23)14(9-21)27-19/h6,12-19,21-25H,1,7-9H2,2-5H3 1504.0;696.0;1044.0;1508.0;808.0;708.0;1244.0;960.0;1056.0;1068.0;1056.0;1068.0;1244.0;1168.0;1144.0;1268.0;1144.0;1256.0;720.0;820.0;1532.0;1880.0;808.0 2 81.0697:C(=[C])([C]=[C][C])[C];83.0487:C([C])(=[C])[C][C][O];85.1023:[C]([C])[C][C]([C])[C];87.044:[C]([C])([C][C][O])[O];89.0602:[C]([C])([C][C][O])[O];91.0541:C(=[C])([C]=C([C])[C])[C];95.086:C(=[C])([C])[C][C]([C])[C];101.0599:[C]([C])([C])O[C][C][O];102.064:[C]([C])([C])O[C][C][O];115.0393:[C]([C])[C]([C]([C][O])[O])[O];129.0547:[C]([C])([C])O[C]O[C][C][O];130.0589:[C]([C])([C])O[C]O[C][C][O];133.0864:[C]([C])([C])O[C]O[C][C][O];147.0656:[C]1([C])[C]([C]([C]([C]O1)[O])[O])[O];148.0699:[C]1([C])[C]([C]([C]([C]O1)[O])[O])[O];163.1484:C1(=[C])[C]=C([C])[C]([C][C])C([C])([C])[C]1;211.1318:[C](=[C])[C]C([C])([C])[C][C]([C][C]([C])O[C][O])[O];309.2045:C1(=[C])[C]=C([C])[C]([C][C][C]([C])O[C][C]([C]([C][O])[O])[O])C([C])([C])[C]1;341.2356:C1(=[C])[C]=C([C])[C]([C]([C][C]([C])O[C][C]([C]([C]([C])[O])[O])[O])[O])C([C])([C])[C]1;342.239:C1(=[C])[C]=C([C])[C]([C]([C][C]([C])O[C][C]([C]([C]([C])[O])[O])[O])[O])C([C])([C])[C]1;345.2295:C([C])(=[C])[C]([C]([C][C]([C])O[C]1[C]([C]([C]([C]([C])O1)[O])[O])[O])[O])C([C])([C])[C];359.2466:[C]1[C]=C([C])[C]([C]([C][C]([C])O[C][C]([C]([C]([C][C][O])[O])[O])[O])[O])C([C])([C])[C]1;360.2497:[C](=[C])[C]C([C])([C])[C]([C][C])[C]([C][C]([C])O[C][C]([C]([C]([C][C][O])[O])[O])[O])[O] 386.2304534279999 CNP0136232 C20H34O7 81.0697:[C6H8]+H+;83.0487:[C5H7O]+;85.1023:[C6H10+2H]+H+;87.044:[C4H8O2-H]+;89.0602:[C4H8O2]+H+;91.0541:[C7H9-2H]+;95.086:[C7H11]+;101.0599:[C5H9O2]+;102.064:[C5H9O2]+H+;115.0393:[C5H7O3]+;129.0547:[C6H11O3-2H]+;130.0589:[C6H11O3-H]+;133.0864:[C6H11O3+H]+H+;147.0656:[C6H10O4]+H+;148.0699:[C6H10O4+H]+H+;163.1484:[C12H17+H]+H+;211.1318:[C12H20O3-H]+;309.2045:[C18H28O4]+H+;341.2356:[C19H31O5+H]+H+;342.239:[C19H31O5+2H]+H+;345.2295:[C18H30O6+2H]+H+;359.2466:[C19H32O6+2H]+H+;360.2497:[C19H33O6+2H]+H+ UHFFFAOYSA YFGZJFBYIYYGAI 394.0498485047267 81.0697_50.0;83.0487_99.9;85.1023_33.5;87.044_42.9;89.0602_43.5;91.0541_32.3;95.086_34.7;101.0599_393.7;102.064_31.1;115.0393_111.7;129.0547_646.4;130.0589_37.0;133.0864_50.5;147.0656_587.6;148.0699_52.3;163.1484_31.1;211.1318_25.3;309.2045_47.6;341.2356_763.9;342.239_117.5;345.2295_37.6;359.2466_999.0;360.2497_123.4 23 68 1646 1646_CNP0136232 0.6136654234991181 0.5785885448006481 InChI=1S/C26H30N2O/c1-9-24(7)14-13-18-23(5,6)16-11-10-12-17-19(16)20-21(28-17)22(3,4)15(2)26(24,27-8)25(18,20)29/h9-12,18,28-29H,1-2,13-14H2,3-7H3 348.0;2021.0;796.0;1492.0;1756.0;2021.0;1656.0;1656.0;2020.0;1392.0;2020.0;1392.0;1392.0;1920.0;2020.0;1492.0;1756.0;1392.0;1392.0;1492.0;1756.0;1244.0;1201.0;1629.0;1729.0;665.0;1256.0;1450.0;305.0 2 80.0487:c([c])([C]([C])[C])[n];81.0697:[C](=[C])[C]([C])[C][C];83.0487:[C]([C])([C])[C][C][O];85.1023:[C][C][C][C]([C])[C];91.0541:[C](=[C])C([C])([C])[c][c];95.086:[C](=[C])[C]([C])[C][C][C];115.0393:[c]([c])c1c([c][c])[c][c]n1;130.0589:[c]([c])c1[c][c]c([C]([C])[C])n1;133.0864:[C](=[C])C([C])([C][C][C])[C][N+]#[C-];143.0699:[C](=[C])C([C])([C])c1[c][c]c([c])n1;147.0656:[C](=[C])[C]([C])C([C]=[C])([C][O])[N+]#[C-];148.0699:[C](=[C])[C]([C])C([C]=[C])([C][O])[N+]#[C-];163.1484:[C](=[C])[C]([C])[C][C][C]C([C])([C])[c][c];173.0784:[C](=[C])C1([C])[C][C][C]C([c])([C]1[N+]#[C-])[O];177.1146:[C](=[C])C([C])([C][C])C([C]=[C])([C][O])[N+]#[C-];197.0809:[c]([c])c1c2c([c])C([C])([C])[C][C](c2[c]n1)[O];211.0939:[c]1[c][c]c2c([c]1)c(c(C([C])([C])[C]=[C])n2)[C][O];211.1318:[c]1[c][c]c2c(c1C([C])([C])[C])[c]c([C]([C])[C])n2;213.1095:[c]1[c][c]c2c([c]1)c(c(C([C])([C])[C]=[C])n2)[C][O];225.1087:[c]([c])c1c2c([c])C([C])([C])[C]([C][C])[C](c2[c]n1)[O];301.1426:[c]1[c][c]c2c3c1C([C])([C])[C]([C])C4(c3c([C]([C])C(=[C])[C]4[N+]#[C-])n2)[O];309.2045:[c]1[c][c]c2c3c1C([C])([C])[C]([C][C])C4(c3c(C([C])([C])C(=[C])[C]4)n2)[O];323.2255:[C](=[C])C1([C])[C][C][C]2C([C])([C])[c]c3[c]nc4c3C2([C]1C(=[C])C4([C])[C])[O];324.2287:[C](=[C])C1([C])[C][C][C]2C([C])([C])[c]c3[c]nc4c3C2([C]1C(=[C])C4([C])[C])[O];343.2334:[C](=[C])C1([C])[C][C][C]2C([C])([C])c3[c][c][c]c4c3c5c(C([C])([C])C(=[C])[C]1[C]25)n4;345.2295:[C](=[C])C1([C])[C][C][C]2C([C])([C])c3[c][c][c]c4c3c(c([C]([C])[C])n4)[C]2[C]1[N+]#[C-];359.2466:[C](=[C])C1([C])[C][C][C]2C([C])([C])c3[c][c][c]c4c3c5c(C([C])([C])C(=[C])C1([C]25)[N+])n4;361.2527:[C](=[C])C1([C])[C][C][C]2C([C])([C])c3[c][c][c]c4c3c5c(C([C])([C])C(=[C])[C]1C25[O])n4;371.2249:[C](=[C])C1([C])[C][C][C]2C([C])([C])c3[c][c][c]c4c3c5c([C]([C])C(=[C])C1(C25[O])[N+]#[C-])n4 386.23581358 CNP0215498 C26H30N2O 80.0487:[C5H7N-H]+;81.0697:[C6H10-H]+;83.0487:[C5H8O-H]+;85.1023:[C6H11+H]+H+;91.0541:[C7H8-H]+;95.086:[C7H11]+;115.0393:[C8H4N]+H+;130.0589:[C9H9N-H]+;133.0864:[C9H11N]+;143.0699:[C10H10N-H]+;147.0656:[C9H9NO]+;148.0699:[C9H9NO]+H+;163.1484:[C12H18]+H+;173.0784:[C11H12NO-H]+;177.1146:[C11H13NO+H]+H+;197.0809:[C13H12NO-H]+;211.0939:[C14H13NO]+;211.1318:[C15H17N]+;213.1095:[C14H13NO+H]+H+;225.1087:[C15H16NO-H]+;301.1426:[C20H19N2O-2H]+;309.2045:[C21H24NO+2H]+H+;323.2255:[C22H27NO+H]+H+;324.2287:[C22H27NO+2H]+H+;343.2334:[C25H28N]+H+;345.2295:[C24H26N2+2H]+H+;359.2466:[C25H28N2+2H]+H+;361.2527:[C25H30NO]+H+;371.2249:[C25H27N2O]+ UHFFFAOYSA VARACNJZOYFAJE 386.2584844211639 80.0487_25.3;81.0697_50.0;83.0487_99.9;85.1023_33.5;91.0541_32.3;95.086_34.7;115.0393_111.7;130.0589_37.0;133.0864_50.5;143.0699_24.1;147.0656_587.6;148.0699_52.3;163.1484_31.1;173.0784_23.5;177.1146_35.8;197.0809_31.1;211.0939_47.0;211.1318_25.3;213.1095_45.8;225.1087_23.5;301.1426_76.4;309.2045_47.6;323.2255_211.6;324.2287_45.2;343.2334_23.5;345.2295_37.6;359.2466_999.0;361.2527_41.7;371.2249_34.1 29 68 1646 1646_CNP0215498 0.5536468165468865 0.5785885448006481 InChI=1S/C26H30N2O/c1-8-24(6)13-12-18-23(4,5)16-10-9-11-17-19(16)20-21(28-17)22(2,3)14-15-25(24,27-7)26(18,20)29/h8-11,14-15,18,28-29H,1,12-13H2,2-6H3 348.0;2021.0;796.0;1492.0;1756.0;2021.0;1656.0;1656.0;2020.0;1392.0;2020.0;1392.0;1392.0;1920.0;2020.0;1492.0;1756.0;1392.0;1392.0;1492.0;1756.0;1244.0;1201.0;1629.0;1729.0;665.0;1256.0;1450.0;305.0 2 80.0487:c([c])([C]([C])[C])[n];81.0697:[C](=[C])[C]([C])[C][C];83.0487:[C]([C])([C])[C][C][O];85.1023:[C][C][C][C]([C])[C];91.0541:[C]=[C]C([C])([C])[c][c];95.086:[C](=[C])[C]([C])[C][C][C];115.0393:[c]([c])c1c([c][c])[c][c]n1;130.0589:[c]([c])c1[c][c]c([C]([C])[C])n1;133.0864:[C](=[C])C([C])([C][C][C])[C][N+]#[C-];143.0699:[C]=[C]C([C])([C])c1[c][c]c([c])n1;147.0656:[C](=[C])[C]([C])C([C]=[C])([C][O])[N+]#[C-];148.0699:[C](=[C])[C]([C])C([C]=[C])([C][O])[N+]#[C-];163.1484:[C](=[C])[C]([C])[C][C][C]C([C])([C])[c][c];173.0784:[C](=[C])C1([C])[C][C][C]C([c])([C]1[N+]#[C-])[O];177.1146:[C](=[C])C([C])([C][C])C([C]=[C])([C][O])[N+]#[C-];197.0809:[c]([c])c1c2c([c])C([C])([C])[C][C](c2[c]n1)[O];211.0939:[c]1[c][c]c2c([c]1)c(c(C([C])([C])[C]=[C])n2)[C][O];211.1318:[c]1[c][c]c2c(c1C([C])([C])[C])[c]c([C]([C])[C])n2;213.1095:[c]1[c][c]c2c([c]1)c(c(C([C])([C])[C]=[C])n2)[C][O];225.1087:[c]([c])c1c2c([c])C([C])([C])[C]([C][C])[C](c2[c]n1)[O];301.1426:[c]1[c][c]c2c3c1C([C])([C])[C]([C])C4(c3c([C]([C])[C]=[C][C]4[N+]#[C-])n2)[O];309.2045:[c]1[c][c]c2c3c1C([C])([C])[C]([C][C])C4(c3c(C([C])([C])[C]=[C][C]4)n2)[O];323.2255:[C](=[C])C1([C])[C][C][C]2C([C])([C])[c]c3[c]nc4c3C2([C]1[C]=[C]C4([C])[C])[O];324.2287:[C](=[C])C1([C])[C][C][C]2C([C])([C])[c]c3[c]nc4c3C2([C]1[C]=[C]C4([C])[C])[O];343.2334:[C](=[C])C1([C])[C][C][C]2C([C])([C])c3[c][c][c]c4c3c5c(C([C])([C])[C]=[C][C]1[C]25)n4;345.2295:[C](=[C])C1([C])[C][C][C]2C([C])([C])c3[c][c][c]c4c3c(c([C]([C])[C])n4)[C]2[C]1[N+]#[C-];359.2466:[C](=[C])C1([C])[C][C][C]2C([C])([C])c3[c][c][c]c4c3c5c(C([C])([C])[C]=[C]C1([C]25)[N+])n4;361.2527:[C](=[C])C1([C])[C][C][C]2C([C])([C])c3[c][c][c]c4c3c5c(C([C])([C])[C]=[C][C]1C25[O])n4;371.2249:[C](=[C])C1([C])[C][C][C]2C([C])([C])c3[c][c][c]c4c3c5c([C]([C])[C]=[C]C1(C25[O])[N+]#[C-])n4 386.23581358 CNP0352737 C26H30N2O 80.0487:[C5H7N-H]+;81.0697:[C6H10-H]+;83.0487:[C5H8O-H]+;85.1023:[C6H11+H]+H+;91.0541:[C7H8-H]+;95.086:[C7H11]+;115.0393:[C8H4N]+H+;130.0589:[C9H9N-H]+;133.0864:[C9H11N]+;143.0699:[C10H10N-H]+;147.0656:[C9H9NO]+;148.0699:[C9H9NO]+H+;163.1484:[C12H18]+H+;173.0784:[C11H12NO-H]+;177.1146:[C11H13NO+H]+H+;197.0809:[C13H12NO-H]+;211.0939:[C14H13NO]+;211.1318:[C15H17N]+;213.1095:[C14H13NO+H]+H+;225.1087:[C15H16NO-H]+;301.1426:[C20H19N2O-2H]+;309.2045:[C21H24NO+2H]+H+;323.2255:[C22H27NO+H]+H+;324.2287:[C22H27NO+2H]+H+;343.2334:[C25H28N]+H+;345.2295:[C24H26N2+2H]+H+;359.2466:[C25H28N2+2H]+H+;361.2527:[C25H30NO]+H+;371.2249:[C25H27N2O]+ UHFFFAOYSA GCEYOMBDTZKZAO 386.2584844211639 80.0487_25.3;81.0697_50.0;83.0487_99.9;85.1023_33.5;91.0541_32.3;95.086_34.7;115.0393_111.7;130.0589_37.0;133.0864_50.5;143.0699_24.1;147.0656_587.6;148.0699_52.3;163.1484_31.1;173.0784_23.5;177.1146_35.8;197.0809_31.1;211.0939_47.0;211.1318_25.3;213.1095_45.8;225.1087_23.5;301.1426_76.4;309.2045_47.6;323.2255_211.6;324.2287_45.2;343.2334_23.5;345.2295_37.6;359.2466_999.0;361.2527_41.7;371.2249_34.1 29 68 1646 1646_CNP0352737 0.5543198233252326 0.5204493829052396 InChI=1S/C21H30N4O3/c1-2-15-14-25(21(28)18-4-3-8-23-13-18)11-7-17(15)12-19(26)24-9-5-16(6-10-24)20(22)27/h3-4,8,13,15-17H,2,5-7,9-12,14H2,1H3,(H2,22,27) 448.0;613.0;1201.0;958.0;1101.0;1834.0;1158.0;1058.0;1158.0;1101.0;1596.0;1396.0;1101.0;753.0;653.0;1201.0;653.0;653.0;1201.0;348.0;2167.0;348.0;1596.0;1596.0;2039.0 2 80.0487:[c]1[c][c]n[c][c]1;81.0697:[C]([C])[C]([C])[C][C];83.0487:[C][C][C][C][C]=O;85.1023:[C]([C])[C]([C])[C][C];95.0184:[c]([c]n[c])C([N])=O;95.086:[C]([C])[C]([C])[C][C][C];101.0599:[C]([C][C]C(=[N])[O])[N];111.0441:[C]([C][C]([C])C(=[N])[O])[N];129.0547:[C]([C][C]C(=[N])[O])[N][C]=O;130.0589:[c]1[c][c]n[c]c1[C][N][C][C];133.0864:[c]1[c][c]n[c]c1[C][N][C][C];143.0699:[C]([C][C]([C])C(=[N])[O])[N][C]=O;147.0656:[c]1[c][c]n[c]c1C([N][C][C])=O;148.0699:[c]1[c][c]n[c]c1C([N][C][C])=O;173.0784:[c]1[c][c]n[c]c1C([N][C][C][C][C])=O;177.1146:[C]([C])[C][C][N]C(c1[c][c][c]n[c]1)=O;211.1318:[C]1[C][C]([C][C]N1C([C][C][C][C])=O)C(=[N])[O];215.0909:[c]1[c][c]n[c]c1C(N([C][C][C][C][C]=O)[C])=O;309.2045:[C]([C])[C]1[C]N([C][C][C]1[C]C(N2[C][C][C]([C][C]2)C(=[N])[O])=O)[C]=O;333.2544:[C]([C])[C]1[C]N([C][C][C]1[C][C]N2[C][C][C]([C][C]2)C(=[N])[O])C([c][c][c])=O;343.2334:[C]([C])[C]1[C]N([C][C][C]1[C]C(N2[C][C][C][C][C]2)=O)C(c3[c][c][c]n[c]3)=O;345.2295:[C]([C])[C]1[C]N([C][C][C]1[C][C][N][C][C][C]C(=[N])[O])C(c2[c][c][c]n[c]2)=O;359.2466:[C]([C])[C]1[C]N([C][C][C]1[C][C][N][C][C][C]([C])C(=[N])[O])C(c2[c][c][c]n[c]2)=O;360.2497:[C]([C])[C]1[C]N([C][C][C]1[C]C(N2[C][C][C]([C][C]2)[C][O])=O)C(c([c][c][c])[c])=O;371.2249:[C]([C])[C]1[C]N([C][C][C]1[C]C(N2[C][C][C]([C][C]2)[C][O])=O)C(c3[c][c][c]n[c]3)=O 386.23179082 CNP0029353 C21H30N4O3 80.0487:[C5H4N+H]+H+;81.0697:[C6H11-2H]+;83.0487:[C5H7O]+;85.1023:[C6H11+H]+H+;95.0184:[C4H2N2O]+H+;95.086:[C7H13-2H]+;101.0599:[C4H7N2O+H]+H+;111.0441:[C5H9N2O-2H]+;129.0547:[C5H7N2O2+H]+H+;130.0589:[C8H8N2-2H]+;133.0864:[C8H8N2]+H+;143.0699:[C6H9N2O2+H]+H+;147.0656:[C8H8N2O-H]+;148.0699:[C8H8N2O]+;173.0784:[C10H11N2O-2H]+;177.1146:[C10H12N2O]+H+;211.1318:[C11H18N2O2]+H+;215.0909:[C12H13N2O2-2H]+;309.2045:[C16H26N3O3]+H+;333.2544:[C19H28N3O2+2H]+H+;343.2334:[C20H28N3O2]+H+;345.2295:[C19H26N4O2+2H]+H+;359.2466:[C20H28N4O2+2H]+H+;360.2497:[C21H29N2O3+2H]+H+;371.2249:[C21H29N3O3]+ UHFFFAOYSA KDHNANRCVHMYET 347.4455062503385 80.0487_25.3;81.0697_50.0;83.0487_99.9;85.1023_33.5;95.0184_25.9;95.086_34.7;101.0599_393.7;111.0441_399.6;129.0547_646.4;130.0589_37.0;133.0864_50.5;143.0699_24.1;147.0656_587.6;148.0699_52.3;173.0784_23.5;177.1146_35.8;211.1318_25.3;215.0909_64.6;309.2045_47.6;333.2544_29.4;343.2334_23.5;345.2295_37.6;359.2466_999.0;360.2497_123.4;371.2249_34.1 25 68 1646 1646_CNP0029353 0.539694176113222 0.5148910452285848 InChI=1S/C21H30N4O3/c1-5-24(6-2)10-7-9-22-20-14-17-16-13-19(28-4)18(27-3)12-15(16)8-11-25(17)21(26)23-20/h12-14H,5-11H2,1-4H3,(H,22,23,26) 1018.0;1322.0;1113.0;1572.0;1521.0;1013.0;1321.0;1224.0;1073.0;348.0;1201.0;1324.0;958.0;1224.0;2077.0;2034.0;610.0;710.0;1837.0;1877.0;1018.0;1113.0;1377.0;1834.0 2 80.0487:[C]([C][C])N=c[c];83.0487:[c]([C])[c][c]O[C];87.044:[c]([c]O[C])O[C];95.0184:[C]([C])N=cn[c][O];101.0599:c([c])([c]O[C])O[C];111.0441:[C]([C][C])N=cn[c][O];112.0469:c([c])(c([c])O[C])O[C];115.0393:[C]1[C]c([c])c([c])-c([c])n1;147.0656:[C]1[C][c][c]-c2[c][c]nc(n12)[O];148.0699:[C]1[C][c]c([c])-c([c])n1c([n])[O];173.0784:[C]1[C]c2[c][c]c([c]c2-c([c])n1)O[C];177.1146:[C]([C])N([C][C])[C][C][C]N=c([c])n[c];197.0809:[C]([C][c][c]c([c]O[C])O[C])nc([n])[O];213.0734:[C]1[C]c2[c][c]c([c]c2-c([c])n1c([n])[O])O[C];215.0504:[C]1[C]c2[c]c(c([c]c2-c([c])n1[c][O])O[C])[O];215.0909:[C]1[C]c2[c][c]c([c]c2-c([c])n1c([n])[O])O[C];217.0664:[C]1[C]c2[c]c(c([c]c2-c([c])n1[c][O])O[C])[O];227.0888:[C]1[C]c2[c][c]c([c]c2-c3[c][c]nc(n13)[O])O[C];301.1426:[C]([C])N=c1[c]c2-c3[c]c(c([c]c3[C][C]n2c(n1)[O])O[C])O[C];333.2544:[C]([C])N([C][C])[C][C][C]N=c[c]c1-c([c]c([c]O[C])O[C])[c][C][C]n1;343.2334:[C]([C])N([C][C])[C][C][C]N=c[c]c1-c2[c]c(c([c]c2[C][C]n1)O[C])O[C];345.2295:[C]([C])N([C][C])[C][C][C]N=c[c]c1-c2[c]c(c([c]c2[C][C]n1)O[C])O[C];359.2466:[C]([C])N([C][C])[C][C][C]N=c([c]c1-c2[c]c(c([c]c2[C][C]n1)O[C])O[C])[n];371.2249:[C]([C])N([C][C])[C][C][C]N=c[c]c1-c2[c]c(c([c]c2[C][C]n1[c][O])O[C])O[C] 386.23179082 CNP0106085 C21H30N4O3 80.0487:[C5H7N-H]+;83.0487:[C5H6O]+H+;87.044:[C4H6O2]+H+;95.0184:[C4H5N2O-2H]+;101.0599:[C5H7O2+H]+H+;111.0441:[C5H7N2O]+;112.0469:[C6H8O2]+;115.0393:[C8H7N-2H]+;147.0656:[C8H6N2O]+H+;148.0699:[C8H7N2O]+H+;173.0784:[C11H9NO+H]+H+;177.1146:[C10H16N3-H]+;197.0809:[C9H12N2O3]+H+;213.0734:[C12H10N2O2-H]+;215.0504:[C12H11NO3-2H]+;215.0909:[C12H10N2O2]+H+;217.0664:[C12H11NO3]+;227.0888:[C13H9N2O2+H]+H+;301.1426:[C16H18N3O3]+H+;333.2544:[C19H28N3O2+2H]+H+;343.2334:[C20H29N3O2]+;345.2295:[C20H29N3O2+H]+H+;359.2466:[C20H29N4O2+H]+H+;371.2249:[C21H30N3O3-H]+ UHFFFAOYSA DNPIORVGMXAAGZ 343.73482945561307 80.0487_25.3;83.0487_99.9;87.044_42.9;95.0184_25.9;101.0599_393.7;111.0441_399.6;112.0469_35.3;115.0393_111.7;147.0656_587.6;148.0699_52.3;173.0784_23.5;177.1146_35.8;197.0809_31.1;213.0734_44.7;215.0504_24.1;215.0909_64.6;217.0664_29.4;227.0888_70.5;301.1426_76.4;333.2544_29.4;343.2334_23.5;345.2295_37.6;359.2466_999.0;371.2249_34.1 24 68 1646 1646_CNP0106085 0.5222846729708562 0.4930730581011043 InChI=1S/C21H30N4O3/c1-3-16-13-25(21(28)18-5-4-8-22-12-18)9-6-17(16)11-20(27)24-10-7-19(14-24)23-15(2)26/h4-5,8,12,16-17,19H,3,6-7,9-11,13-14H2,1-2H3,(H,23,26) 448.0;1326.0;1201.0;958.0;1101.0;1834.0;1158.0;1058.0;753.0;1101.0;1596.0;1396.0;896.0;753.0;653.0;1201.0;653.0;653.0;1201.0;348.0;2167.0;1685.0;1596.0;1596.0;2167.0 2 80.0487:[c]1[c][c]n[c][c]1;81.0697:[C]([C])[C]([C])[C][C];83.0487:[C][C][C][C][C]=O;85.1023:[C]([C])[C]([C])[C][C];95.0184:[c]([c]n[c])C([N])=O;95.086:[C]([C])[C]([C])[C][C][C];101.0599:C([C])(=N[C][C][N])[O];111.0441:[C]1[C][C]([C][N]1)N=[C][O];129.0547:C([C])(=N[C][C][N][C]=O)[O];130.0589:[c]1[c][c]n[c]c1[C][N][C][C];133.0864:[c]1[c][c]n[c]c1[C][N][C][C];143.0699:[C]1[C][C]([C]N1[C]=O)N=[C][O];147.0656:[c]1[c][c]n[c]c1C([N][C][C])=O;148.0699:[c]1[c][c]n[c]c1C([N][C][C])=O;173.0784:[c]1[c][c]n[c]c1C([N][C][C][C][C])=O;177.1146:[C]([C])[C][C][N]C(c1[c][c][c]n[c]1)=O;211.1318:[C][C][C][C]C(N1[C][C][C]([C]1)N=C([C])[O])=O;215.0909:[c]1[c][c]n[c]c1C(N([C][C][C][C][C]=O)[C])=O;309.2045:[C]([C])[C]1[C]N([C][C][C]1[C]C(N2[C][C][C]([C]2)N=C([C])[O])=O)[C]=O;333.2544:[C]([C])[C]1[C]N([C][C][C]1[C][C]N2[C][C][C]([C]2)N=C([C])[O])C([c][c][c])=O;343.2334:[C]([C])[C]1[C]N([C][C][C]1[C]C(N2[C][C][C]([C]2)N=[C][C])=O)C(c([c][c])[c])=O;345.2295:[C]([C])[C]([C][N]C(c1[c][c][c]n[c]1)=O)[C][C][C]N2[C][C][C]([C]2)N=C([C])[O];359.2466:[C]([C])[C]([C][N]C(c1[c][c][c]n[c]1)=O)[C]([C])[C][C]N2[C][C][C]([C]2)N=C([C])[O];360.2497:[C]([C])[C]1[C]N([C][C][C]1[C][C]N2[C][C][C]([C]2)N=C([C])[O])C(c([c])[c]n[c])=O;371.2249:[C]([C])[C]1[C]N([C][C][C]1[C]C(N2[C][C][C]([C]2)N=C([C])[O])=O)C(c([c][c][c])[c])=O 386.23179082 CNP0034401 C21H30N4O3 80.0487:[C5H4N+H]+H+;81.0697:[C6H11-2H]+;83.0487:[C5H7O]+;85.1023:[C6H11+H]+H+;95.0184:[C4H2N2O]+H+;95.086:[C7H13-2H]+;101.0599:[C4H7N2O+H]+H+;111.0441:[C5H8N2O-H]+;129.0547:[C5H7N2O2+H]+H+;130.0589:[C8H8N2-2H]+;133.0864:[C8H8N2]+H+;143.0699:[C6H8N2O2+2H]+H+;147.0656:[C8H8N2O-H]+;148.0699:[C8H8N2O]+;173.0784:[C10H11N2O-2H]+;177.1146:[C10H12N2O]+H+;211.1318:[C11H18N2O2]+H+;215.0909:[C12H13N2O2-2H]+;309.2045:[C16H26N3O3]+H+;333.2544:[C19H28N3O2+2H]+H+;343.2334:[C20H27N3O2+H]+H+;345.2295:[C19H26N4O2+2H]+H+;359.2466:[C20H28N4O2+2H]+H+;360.2497:[C20H29N4O2+2H]+H+;371.2249:[C21H30N3O3-H]+ UHFFFAOYSA HBVSDIIWZVIQHV 329.1694138131643 80.0487_25.3;81.0697_50.0;83.0487_99.9;85.1023_33.5;95.0184_25.9;95.086_34.7;101.0599_393.7;111.0441_399.6;129.0547_646.4;130.0589_37.0;133.0864_50.5;143.0699_24.1;147.0656_587.6;148.0699_52.3;173.0784_23.5;177.1146_35.8;211.1318_25.3;215.0909_64.6;309.2045_47.6;333.2544_29.4;343.2334_23.5;345.2295_37.6;359.2466_999.0;360.2497_123.4;371.2249_34.1 25 68 1646 1646_CNP0034401 0.5254401774559332 0.492604349478512 InChI=1S/C20H34O7/c1-5-6-7-8-9-10-11-12-13-16(18(22)26-3)20(24,19(23)27-4)15-14-17(21)25-2/h5,16,24H,1,6-15H2,2-4H3 1160.0;708.0;448.0;796.0;808.0;348.0;448.0;808.0;1160.0;696.0;708.0;796.0;896.0;796.0;1303.0;1191.0;1555.0;896.0 2 81.0697:[C]([C])[C][C][C][C];85.1023:[C](=[C])[C][C][C][C];87.044:[C][C]C(=O)O[C];89.0602:[C][C]C(=O)O[C];95.086:[C]([C])[C][C][C][C][C];101.0599:[C]([C])[C]C(=O)O[C];102.064:[C]([C])[C]C(=O)O[C];112.0469:[C]([C])[C][C]C(=O)O[C];115.0393:[C]([C])[C](C(=O)O[C])[O];155.1785:[C](=[C])[C][C][C][C][C][C][C][C][C];215.0504:[C]([C][C]=O)C([C]C(=O)O[C])(C(=O)O[C])[O];215.0909:[C]([C])[C][C][C](C(=O)O[C])[C](C(=O)O[C])[O];217.0664:[C]([C][C]=O)C([C]C(=O)O[C])(C(=O)O[C])[O];301.1426:[C]([C])[C][C][C][C](C(=O)O[C])C([C][C]C(=O)[O])(C(=O)O[C])[O];309.2045:[C](=[C])[C][C][C][C][C][C][C][C][C](C(=O)O[C])[C]([C][C])C(=O)O[C];341.2356:[C](=[C])[C][C][C][C][C][C][C][C][C](C(=O)O[C])C([C][C][C])(C(=O)O[C])[O];345.2295:[C]([C])[C][C][C][C][C][C][C](C(=O)O[C])C([C][C][C]O[C])(C(=O)O[C])[O];359.2466:[C]([C])[C][C][C][C][C][C][C][C](C(=O)O[C])C([C][C][C]O[C])(C(=O)O[C])[O] 386.230453428 CNP0134470 C20H34O7 81.0697:[C6H11-2H]+;85.1023:[C6H11+H]+H+;87.044:[C4H7O2]+;89.0602:[C4H7O2+H]+H+;95.086:[C7H13-2H]+;101.0599:[C5H8O2]+H+;102.064:[C5H8O2+H]+H+;112.0469:[C6H10O2-2H]+;115.0393:[C5H8O3-H]+;155.1785:[C11H20+2H]+H+;215.0504:[C9H11O6]+;215.0909:[C10H16O5-H]+;217.0664:[C9H11O6+H]+H+;301.1426:[C14H22O7-H]+;309.2045:[C18H29O4]+;341.2356:[C19H30O5+2H]+H+;345.2295:[C18H31O6+H]+H+;359.2466:[C19H32O6+2H]+H+ UHFFFAOYSA PYMFODJLNHATSF 328.8565097921211 81.0697_50.0;85.1023_33.5;87.044_42.9;89.0602_43.5;95.086_34.7;101.0599_393.7;102.064_31.1;112.0469_35.3;115.0393_111.7;155.1785_29.4;215.0504_24.1;215.0909_64.6;217.0664_29.4;301.1426_76.4;309.2045_47.6;341.2356_763.9;345.2295_37.6;359.2466_999.0 18 68 1646 1646_CNP0134470 0.6615887109626395 0.3629272758208066 InChI=1S/C20H34O7/c1-16(2)12(21)7-11-18(4,26)10-6-5-9-13(22)19(10,8-17(9,3)25)14(23)15(24)20(11,16)27/h9-15,21-27H,5-8H2,1-4H3 1244.0;1056.0;796.0;1492.0;1244.0;1392.0;1492.0;1392.0;1256.0;1392.0;1244.0;1144.0;1492.0;1492.0;1392.0;1492.0;1392.0;1044.0;1492.0;1044.0;1492.0;1244.0 2 83.0487:[C]([C])C([C])([C])[O];87.044:[C]([C][C]([C])[O])[O];89.0602:[C]([C][C]([C])[O])[O];101.0599:[C]([C]C([C])([C])[O])[O];102.064:[C]([C]C([C])([C])[O])[O];111.0441:[C]1[C][C]([C]([C])[C]1[O])[O];112.0469:[C]1[C][C]([C]([C])[C]1[O])[O];115.0393:[C]([C]([C]([C])[C][O])[O])[O];129.0547:[C]([C])([C][C]([C][O])[C][O])[O];130.0589:[C]([C])([C][C]([C][O])[C][O])[O];133.0864:C([C])([C])([C][O])[C]([C][O])[O];143.0699:[C]1[C][C]([C]([C])C1([C][O])[O])[O];173.0784:[C]1[C][C]([C]([C])C1([C]([C][O])[O])[O])[O];177.1146:[C]([C])(C([C])([C])[C]([C]([C][O])[O])[O])[O];197.0809:[C]1[C][C]2[C](C([C][C]2[O])([C]1)[C]([C][O])[O])[O];211.0939:[C]1[C][C]2[C](C([C][C]2[O])([C]1[C]([C])[O])[C][O])[O];211.1318:[C]1[C][C]2[C]C([C]C2([C])[O])([C]1[C]([C])[O])[C][O];213.1095:[C]1[C][C]2[C](C([C]C2([C])[O])([C]1)[C]([C][O])[O])[O];215.0909:[C]1([C][C]([C]([C])C1([C]([C][O])[O])[O])[O])[C]([C])[O];309.2045:[C]1[C][C]2[C]([C]([C]C2([C])[O])[C]1C([C])([C]3[C][C]C([C])([C])[C]3[O])[O])[O];345.2295:[C]([C][C]C([C])([C])[O])[C]C([C])([C]1[C][C](C([C])([C])C1([C]([C][O])[O])[O])[O])[O];359.2466:[C]1([C])[C](C([C]C1([C])[O])([C]([C])C([C])([C][C][C]([C]([C])[C])[O])[O])[C]([C][O])[O])[O] 386.2304534279999 CNP0150182 C20H34O7 83.0487:[C5H8O-H]+;87.044:[C4H7O2]+;89.0602:[C4H7O2+H]+H+;101.0599:[C5H9O2]+;102.064:[C5H9O2]+H+;111.0441:[C6H9O2-2H]+;112.0469:[C6H9O2-H]+;115.0393:[C5H8O3-H]+;129.0547:[C6H10O3-H]+;130.0589:[C6H10O3]+;133.0864:[C6H11O3+H]+H+;143.0699:[C7H11O3]+;173.0784:[C8H13O4]+;177.1146:[C8H15O4+H]+H+;197.0809:[C10H15O4-2H]+;211.0939:[C11H17O4-2H]+;211.1318:[C12H18O3]+H+;213.1095:[C11H18O4-H]+;215.0909:[C10H17O5-2H]+;309.2045:[C18H26O4+2H]+H+;345.2295:[C18H32O6]+H+;359.2466:[C19H33O6+H]+H+ UHFFFAOYSA HRJZZHMMTOORSG 242.2857154248476 83.0487_99.9;87.044_42.9;89.0602_43.5;101.0599_393.7;102.064_31.1;111.0441_399.6;112.0469_35.3;115.0393_111.7;129.0547_646.4;130.0589_37.0;133.0864_50.5;143.0699_24.1;173.0784_23.5;177.1146_35.8;197.0809_31.1;211.0939_47.0;211.1318_25.3;213.1095_45.8;215.0909_64.6;309.2045_47.6;345.2295_37.6;359.2466_999.0 22 68 1646 1646_CNP0150182 0.5080883803454596 0.3605286069550601 InChI=1S/C20H34O7/c1-16(2)15(23)13(22)14-18(4,25)10-6-5-9-12(10)19(26,8-17(9,3)24)7-11(21)20(14,16)27/h9-15,21-27H,5-8H2,1-4H3 796.0;1156.0;1156.0;1244.0;1244.0;1044.0;1144.0;796.0;1156.0;696.0;1592.0;1492.0;1492.0;1044.0;1044.0;1492.0;796.0;1392.0;1492.0;796.0;1492.0 2 83.0487:[C]([C])([C]([C])[C])[O];87.044:[C]([C][O])([C][C])[O];89.0602:[C]([C][O])([C][C])[O];101.0599:[C]([C][O])([C]([C])[C])[O];102.064:[C]([C][O])([C]([C])[C])[O];111.0441:[C]1[C]C([C])([C][C]1[O])[O];112.0469:[C]1[C]C([C])([C][C]1[O])[O];115.0393:[C]([C][C]([C])[O])([C][O])[O];129.0547:[C]1[C]([C]([C]([C])[C]1[O])[O])[O];130.0589:[C]1[C]([C]([C]([C])[C]1[O])[O])[O];133.0864:C([C])([C])([C][O])[C]([C][O])[O];143.0699:[C]1[C]([C](C([C])([C])[C]1[O])[O])[O];173.0784:[C]1[C]([C](C([C])([C])C1([C][O])[O])[O])[O];177.1146:[C]([C])([C](C([C])([C])[C]([C][O])[O])[O])[O];211.1318:[C]1[C][C]2[C]([C]1[C]([C])[O])C([C])([C]C2([C])[O])[O];213.1095:[C]([C])C1([C]([C]([C](C1([C])[C])[O])[O])[C]([C])[O])[O];215.0909:[C]([C])(C1([C]([C]([C]([C]1[C])[O])[O])[C]([C])[O])[O])[O];225.1087:[C]1[C][C]2[C]([C]1[C]([C])[O])C([C][C][O])([C][C]2[O])[O];309.2045:[C]1[C][C]2[C]3[C]1C([C])([C]C([C][C]C3([C]C2([C])[O])[O])([C]([C])[C])[O])[O];345.2295:[C]([C][C]C([C])([C])[O])[C]C([C])([C]1[C]([C](C([C])([C])C1([C]([C])[O])[O])[O])[O])[O];359.2466:[C]([C])([C][C]([C])C([C])([C]1[C]([C](C([C])([C])C1([C]([C])[O])[O])[O])[O])[O])C([C])([C])[O] 386.230453428 CNP0185589 C20H34O7 83.0487:[C5H8O-H]+;87.044:[C4H7O2]+;89.0602:[C4H7O2+H]+H+;101.0599:[C5H10O2-H]+;102.064:[C5H10O2]+;111.0441:[C6H9O2-2H]+;112.0469:[C6H9O2-H]+;115.0393:[C5H8O3-H]+;129.0547:[C6H9O3]+;130.0589:[C6H9O3]+H+;133.0864:[C6H11O3+H]+H+;143.0699:[C7H12O3-H]+;173.0784:[C8H14O4-H]+;177.1146:[C8H15O4+H]+H+;211.1318:[C12H20O3-H]+;213.1095:[C11H18O4-H]+;215.0909:[C10H17O5-2H]+;225.1087:[C12H19O4-2H]+;309.2045:[C18H27O4+H]+H+;345.2295:[C18H32O6]+H+;359.2466:[C19H33O6+H]+H+ UHFFFAOYSA IXAODJOYDZCKBG 240.6843940557377 83.0487_99.9;87.044_42.9;89.0602_43.5;101.0599_393.7;102.064_31.1;111.0441_399.6;112.0469_35.3;115.0393_111.7;129.0547_646.4;130.0589_37.0;133.0864_50.5;143.0699_24.1;173.0784_23.5;177.1146_35.8;211.1318_25.3;213.1095_45.8;215.0909_64.6;225.1087_23.5;309.2045_47.6;345.2295_37.6;359.2466_999.0 21 68 1646 1646_CNP0185589 0.5052419862683374 0.3547166489609264 InChI=1S/C20H34O7/c1-16(2)15(24)12(22)13-18(4,26)10-6-5-9-14(23)19(10,8-17(9,3)25)7-11(21)20(13,16)27/h9-15,21-27H,5-8H2,1-4H3 796.0;1156.0;1156.0;1244.0;1244.0;1044.0;1144.0;796.0;1156.0;696.0;1592.0;1492.0;1044.0;1044.0;1492.0;796.0;1392.0;1492.0;796.0;1492.0 2 83.0487:[C]([C])([C]([C])[C])[O];87.044:[C]([C][O])([C][C])[O];89.0602:[C]([C][O])([C][C])[O];101.0599:[C]([C][O])([C]([C])[C])[O];102.064:[C]([C][O])([C]([C])[C])[O];111.0441:[C]1([C]C([C])([C][C]1)[O])[O];112.0469:[C]1([C]C([C])([C][C]1)[O])[O];129.0547:[C]1[C]([C]([C]([C])[C]1[O])[O])[O];130.0589:[C]1[C]([C]([C]([C])[C]1[O])[O])[O];133.0864:C([C])([C])([C][O])[C]([C][O])[O];143.0699:[C]1[C]([C](C([C])([C])[C]1[O])[O])[O];173.0784:[C]1[C]([C](C([C])([C])C1([C][O])[O])[O])[O];177.1146:[C]([C])([C](C([C])([C])[C]([C][O])[O])[O])[O];211.1318:[C]1[C][C]2[C](C([C])([C]C2([C])[O])[C]1[C]([C])[O])[O];213.1095:[C]([C])C1([C]([C]([C](C1([C])[C])[O])[O])[C]([C])[O])[O];215.0909:[C]([C])(C1([C]([C]([C]([C]1[C])[O])[O])[C]([C])[O])[O])[O];225.1087:[C]1[C][C]2[C](C([C][C][O])([C][C]2[O])[C]1[C]([C])[O])[O];309.2045:[C]1[C][C]2[C](C3([C][C]C([C]C([C])([C]13)[O])([C]([C])[C])[O])[C]C2([C])[O])[O];345.2295:[C]([C][C]C([C])([C])[O])[C]C([C])([C]1[C]([C](C([C])([C])C1([C]([C])[O])[O])[O])[O])[O];359.2466:[C]1([C])[C](C([C][C][O])([C]C1([C])[O])[C]([C])C([C])([C][C]([C]([C]([C])[C])[O])[O])[O])[O] 386.230453428 CNP0375488 C20H34O7 83.0487:[C5H8O-H]+;87.044:[C4H7O2]+;89.0602:[C4H7O2+H]+H+;101.0599:[C5H10O2-H]+;102.064:[C5H10O2]+;111.0441:[C6H9O2-2H]+;112.0469:[C6H9O2-H]+;129.0547:[C6H9O3]+;130.0589:[C6H9O3]+H+;133.0864:[C6H11O3+H]+H+;143.0699:[C7H12O3-H]+;173.0784:[C8H14O4-H]+;177.1146:[C8H15O4+H]+H+;211.1318:[C12H20O3-H]+;213.1095:[C11H18O4-H]+;215.0909:[C10H17O5-2H]+;225.1087:[C12H19O4-2H]+;309.2045:[C18H27O4+H]+H+;345.2295:[C18H32O6]+H+;359.2466:[C19H33O6+H]+H+ UHFFFAOYSA OIRQCTPPDJLTNN 236.804403505446 83.0487_99.9;87.044_42.9;89.0602_43.5;101.0599_393.7;102.064_31.1;111.0441_399.6;112.0469_35.3;129.0547_646.4;130.0589_37.0;133.0864_50.5;143.0699_24.1;173.0784_23.5;177.1146_35.8;211.1318_25.3;213.1095_45.8;215.0909_64.6;225.1087_23.5;309.2045_47.6;345.2295_37.6;359.2466_999.0 20 68 1646 1646_CNP0375488 0.5045770166176325 1.0 InChI=1S/C22H42O4/c1-6-11-12-17(7-2)13-18(8-3)15-22(10-5)16-19(9-4)20(25-26-22)14-21(23)24/h17-20H,6-16H2,1-5H3,(H,23,24) 796.0;348.0;796.0;448.0;348.0;942.0;696.0;796.0;1256.0;942.0;796.0;696.0;1256.0;1056.0;1056.0;1256.0;954.0;854.0;348.0;594.0;494.0;494.0;708.0;808.0;708.0;896.0;908.0;796.0;808.0;854.0;448.0;842.0;1280.0;448.0 2 41.0382:[C]([C])[C];43.0545:[C]([C])[C];55.0539:[C]([C])[C][C];56.0568:[C]([C])[C][C];57.0694:[C]([C])[C][C];59.0487:[C]([C])[C][O];71.0852:[C]([C])[C][C][C];72.0894:[C]([C])[C][C][C];81.0695:[C]([C])[C]([C])[C][C];83.0488:[C]([C])[C][C]([C])[O];83.0848:[C]([C])[C][C][C][C];85.1005:[C]([C])[C][C][C][C];95.0859:[C]([C])[C][C][C][C][C];101.0597:[C]([C])C([C])([C])O[O];102.0638:[C]([C])C([C])([C])O[O];109.0999:[C]([C])[C]([C])[C][C][C][C];111.0441:[C]([C])[C][C]([C][C]=O)[O];112.0469:[C]([C])[C][C]([C][C]=O)[O];113.1323:[C]([C])[C][C][C]([C][C])[C];129.0542:[C]([C])[C][C]([C]C(=O)[O])[O];130.0574:[C]([C])[C][C]([C]C(=O)[O])[O];131.0592:[C]([C])[C][C]([C]C(=O)[O])[O];147.065:[C]([C])[C][C]([C]C(=O)[O])O[O];148.0685:[C]([C])[C][C]([C]C(=O)[O])O[O];161.0818:[C]([C])[C]([C])[C]([C]C(=O)[O])O[O];175.0966:[C]([C])[C]1[C][C][C]([C]C(=O)[O])OO1;195.0996:[C]([C])[C]1[C]C([C][C])([C])OO[C]1[C][C]=O;227.1249:[C]([C])[C]1[C]C([C][C])([C][C])OO[C]1[C]C(=O)[O];241.1799:[C]([C])[C][C]C1([C][C])[C][C]([C][C])[C]([C][C]=O)OO1;242.1844:[C]([C])[C][C]C([C][C])([C][C]([C][C])[C][C]C(=O)[O])[O];259.1946:[C]([C])[C][C]C1([C][C])[C][C]([C][C])[C]([C]C(=O)[O])OO1;268.2623:[C]([C])[C]([C][C][C])[C][C]([C][C])[C]C([C][C])([C][C][C][C])[O];324.3262:[C]([C])[C][C][C]([C][C])[C][C]([C][C])[C][C]([C][C])[C][C]([C][C])[C][C][C]=O;326.3319:[C]([C])[C][C][C]([C][C])[C][C]([C][C])[C]C1([C][C])[C][C]([C][C])[C]([C])OO1 370.308309824 CNP0175441 C22H42O4 41.0382:[C3H6-H]+;43.0545:[C3H7]+;55.0539:[C4H8-H]+;56.0568:[C4H9-H]+;57.0694:[C4H9]+;59.0487:[C3H5O+H]+H+;71.0852:[C5H10]+H+;72.0894:[C5H10+H]+H+;81.0695:[C6H11-2H]+;83.0488:[C5H8O-H]+;83.0848:[C6H12-H]+;85.1005:[C6H12]+H+;95.0859:[C7H13-2H]+;101.0597:[C5H9O2]+;102.0638:[C5H9O2]+H+;109.0999:[C8H15-2H]+;111.0441:[C6H8O2-H]+;112.0469:[C6H8O2]+;113.1323:[C8H17]+;129.0542:[C6H10O3-H]+;130.0574:[C6H10O3]+;131.0592:[C6H10O3]+H+;147.065:[C6H10O4]+H+;148.0685:[C6H10O4+H]+H+;161.0818:[C7H12O4]+H+;175.0966:[C8H12O4+2H]+H+;195.0996:[C11H17O3-2H]+;227.1249:[C12H20O4-H]+;241.1799:[C14H23O3+H]+H+;242.1844:[C14H25O3]+H+;259.1946:[C14H25O4+H]+H+;268.2623:[C18H35O]+H+;324.3262:[C22H41O+2H]+H+;326.3319:[C21H40O2+H]+H+ UHFFFAOYSA JHXUIUBDCUTACR 185.0329761709397 41.0382_7.7;43.0545_8.1;55.0539_29.2;56.0568_8.1;57.0694_55.3;59.0487_16.9;71.0852_73.8;72.0894_6.8;81.0695_16.9;83.0488_92.2;83.0848_9.7;85.1005_7.5;95.0859_24.6;101.0597_491.8;102.0638_27.7;109.0999_8.9;111.0441_353.5;112.0469_24.6;113.1323_30.7;129.0542_999.0;130.0574_66.1;131.0592_7.8;147.065_968.3;148.0685_67.6;161.0818_7.1;175.0966_27.7;195.0996_7.4;227.1249_10.0;241.1799_21.5;242.1844_7.7;259.1946_9.8;268.2623_36.9;324.3262_15.1;326.3319_7.1 34 77 1532 1532_CNP0175441 1.0 0.9645031519817056 InChI=1S/C22H42O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(19-22(24)25)26-20(2)23/h21H,3-19H2,1-2H3,(H,24,25) 796.0;348.0;796.0;448.0;348.0;348.0;348.0;796.0;348.0;696.0;796.0;896.0;796.0;348.0;808.0;708.0;708.0;896.0;448.0;448.0;448.0;908.0;908.0;796.0;808.0;708.0;448.0;708.0;448.0 2 41.0382:[C]([C])[C];43.0545:[C]([C])[C];55.0539:[C]([C])[C][C];56.0568:[C]([C])[C][C];57.0694:[C]([C])[C][C];71.0852:[C]([C])[C][C][C];72.0894:[C]([C])[C][C][C];83.0848:[C]([C])[C][C][C][C];85.1005:[C]([C])[C][C][C][C];101.0597:[C]([C])[C]OC([C])=O;102.0638:[C]([C])[C]OC([C])=O;111.0441:[C]([C])[C]([C])OC([C])=O;112.0469:[C]([C])[C]([C])OC([C])=O;113.1323:[C]([C])[C][C][C][C][C][C];129.0542:[C]([C])[C][C]([C]C(=O)[O])[O];130.0574:[C]([C])[C][C]([C]C(=O)[O])[O];131.0592:[C]([C])[C][C]([C]C(=O)[O])[O];139.0748:[C]([C])[C][C][C]([C])OC([C])=O;147.065:C([C])(=O)O[C]([C])[C]C(=O)[O];161.0818:[C]([C])[C]([C]C(=O)[O])OC([C])=O;175.0966:[C]([C])[C][C]([C]C(=O)[O])OC([C])=O;195.0996:[C]([C])[C][C][C][C][C]([C][C]=O)OC([C])=O;209.1167:[C]([C])[C][C][C][C][C][C]([C][C]=O)OC([C])=O;227.1249:[C]([C])[C][C][C][C][C][C][C]([C]C(=O)[O])O[C]=O;241.1799:[C]([C])[C][C][C][C][C][C][C][C][C][C]([C]C(=O)[O])[O];242.1844:[C]([C])[C][C][C][C][C][C][C][C][C][C]([C]C(=O)[O])[O];259.1946:[C]([C])[C][C][C][C][C][C][C][C]([C]C(=O)[O])OC([C])=O;268.2623:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O];326.3319:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]([C])OC([C])=O 370.308309824 CNP0368273 C22H42O4 41.0382:[C3H6-H]+;43.0545:[C3H7]+;55.0539:[C4H8-H]+;56.0568:[C4H9-H]+;57.0694:[C4H9]+;71.0852:[C5H11]+;72.0894:[C5H11]+H+;83.0848:[C6H12-H]+;85.1005:[C6H13]+;101.0597:[C5H8O2]+H+;102.0638:[C5H8O2+H]+H+;111.0441:[C6H9O2-2H]+;112.0469:[C6H9O2-H]+;113.1323:[C8H17]+;129.0542:[C6H10O3-H]+;130.0574:[C6H10O3]+;131.0592:[C6H10O3]+H+;139.0748:[C8H13O2-2H]+;147.065:[C6H9O4+H]+H+;161.0818:[C7H11O4+H]+H+;175.0966:[C8H13O4+H]+H+;195.0996:[C11H17O3-2H]+;209.1167:[C12H19O3-2H]+;227.1249:[C12H20O4-H]+;241.1799:[C14H26O3-H]+;242.1844:[C14H26O3]+;259.1946:[C14H25O4+H]+H+;268.2623:[C18H36O]+;326.3319:[C21H40O2+H]+H+ UHFFFAOYSA SELBZODRWLCDNA 178.46488873742712 41.0382_7.7;43.0545_8.1;55.0539_29.2;56.0568_8.1;57.0694_55.3;71.0852_73.8;72.0894_6.8;83.0848_9.7;85.1005_7.5;101.0597_491.8;102.0638_27.7;111.0441_353.5;112.0469_24.6;113.1323_30.7;129.0542_999.0;130.0574_66.1;131.0592_7.8;139.0748_10.6;147.065_968.3;161.0818_7.1;175.0966_27.7;195.0996_7.4;209.1167_6.1;227.1249_10.0;241.1799_21.5;242.1844_7.7;259.1946_9.8;268.2623_36.9;326.3319_7.1 29 77 1532 1532_CNP0368273 0.9976020298722429 0.9014775841321736 InChI=1S/C22H42O4/c1-7-11-12-17(5)13-18(8-2)15-22(10-4)16-19(9-3)20(25-26-22)14-21(23)24-6/h17-20H,7-16H2,1-6H3 796.0;348.0;796.0;448.0;348.0;942.0;696.0;796.0;1256.0;1042.0;796.0;348.0;1256.0;1056.0;1056.0;1256.0;954.0;854.0;696.0;842.0;842.0;942.0;1156.0;1256.0;708.0;708.0;908.0;1244.0;808.0;908.0;896.0;494.0;1563.0;1066.0 2 41.0382:[C]([C])[C];43.0545:[C]([C])[C];55.0539:[C]([C])[C][C];56.0568:[C]([C])[C][C];57.0694:[C]([C])[C][C];59.0487:[C]([C])[C][O];71.0852:[C]([C])[C][C][C];72.0894:[C]([C])[C][C][C];81.0695:[C]([C])[C]([C])[C][C];83.0488:[C]([C])C([C])([C])[O];83.0848:[C]([C])[C][C]([C])[C];85.1005:[C]([C])[C][C][C][C];95.0859:[C]([C])[C][C][C][C][C];101.0597:[C]([C])C([C])([C])O[O];102.0638:[C]([C])C([C])([C])O[O];109.0999:[C]([C])[C]([C])[C][C][C][C];111.0441:[C]([C])[C][C]([C][C]=O)[O];112.0469:[C]([C])[C][C]([C][C]=O)[O];113.1323:[C]([C])[C][C][C]([C])[C][C];129.0542:[C]([C])[C]([C]C(=O)O[C])[O];130.0574:[C]([C])[C]([C]C(=O)O[C])[O];131.0592:[C]([C])[C]([C]C(=O)O[C])[O];147.065:[C]([C])[C]([C]C(=O)O[C])O[O];148.0685:[C]([C])[C]([C]C(=O)O[C])O[O];161.0818:[C]([C])[C][C]([C]C(=O)O[C])O[O];175.0966:[C]([C])[C]([C])[C]([C]C(=O)O[C])O[O];195.0996:[C]([C])[C]1[C]C([C][C])([C])OO[C]1[C][C]=O;227.1249:[C]([C])[C]([C])[C][C]([C][C])OO[C][C]C(=O)O[C];241.1799:[C]([C])[C][C]C1([C][C])[C][C]([C][C])[C]([C][C]=O)OO1;242.1844:[C]([C])[C][C]C1([C][C])[C][C]([C][C])[C]([C][C]=O)OO1;259.1946:[C]([C])[C]1[C]C([C][C])([C][C][C])OO[C]1[C]C(=O)O[C];268.2623:[C]([C])[C][C][C]([C])[C][C]([C][C])[C]C([C][C])([C][C][C][C])[O];324.3262:[C]([C])[C][C][C]([C])[C][C]([C][C])[C][C]([C][C])[C][C]([C][C])[C][C][C]O[C];326.3319:[C]([C])[C][C][C]([C])[C][C]([C][C])[C]C([C][C])([C][C]([C][C])[C][C][C]=O)[O] 370.308309824 CNP0200441 C22H42O4 41.0382:[C3H6-H]+;43.0545:[C3H7]+;55.0539:[C4H8-H]+;56.0568:[C4H9-H]+;57.0694:[C4H9]+;59.0487:[C3H5O+H]+H+;71.0852:[C5H10]+H+;72.0894:[C5H10+H]+H+;81.0695:[C6H11-2H]+;83.0488:[C5H9O-2H]+;83.0848:[C6H12-H]+;85.1005:[C6H13]+;95.0859:[C7H13-2H]+;101.0597:[C5H9O2]+;102.0638:[C5H9O2]+H+;109.0999:[C8H15-2H]+;111.0441:[C6H8O2-H]+;112.0469:[C6H8O2]+;113.1323:[C8H16]+H+;129.0542:[C6H9O3]+;130.0574:[C6H9O3]+H+;131.0592:[C6H9O3+H]+H+;147.065:[C6H9O4+H]+H+;148.0685:[C6H9O4+2H]+H+;161.0818:[C7H12O4]+H+;175.0966:[C8H14O4]+H+;195.0996:[C11H17O3-2H]+;227.1249:[C12H21O4-2H]+;241.1799:[C14H23O3+H]+H+;242.1844:[C14H23O3+2H]+H+;259.1946:[C14H24O4+2H]+H+;268.2623:[C18H36O]+;324.3262:[C22H42O+H]+H+;326.3319:[C21H39O2+2H]+H+ UHFFFAOYSA JVFCDVVUSGATTM 166.8030803433647 41.0382_7.7;43.0545_8.1;55.0539_29.2;56.0568_8.1;57.0694_55.3;59.0487_16.9;71.0852_73.8;72.0894_6.8;81.0695_16.9;83.0488_92.2;83.0848_9.7;85.1005_7.5;95.0859_24.6;101.0597_491.8;102.0638_27.7;109.0999_8.9;111.0441_353.5;112.0469_24.6;113.1323_30.7;129.0542_999.0;130.0574_66.1;131.0592_7.8;147.065_968.3;148.0685_67.6;161.0818_7.1;175.0966_27.7;195.0996_7.4;227.1249_10.0;241.1799_21.5;242.1844_7.7;259.1946_9.8;268.2623_36.9;324.3262_15.1;326.3319_7.1 34 77 1532 1532_CNP0200441 0.9482496877633242 0.8776266010603208 InChI=1S/C22H42O4/c1-3-4-5-6-9-12-15-20(2)16-13-10-7-8-11-14-17-22(25)26-19-21(24)18-23/h16,21,23-24H,3-15,17-19H2,1-2H3 696.0;348.0;696.0;448.0;348.0;720.0;348.0;348.0;796.0;808.0;696.0;348.0;796.0;696.0;796.0;796.0;896.0;348.0;696.0;696.0;796.0;348.0;348.0;348.0;348.0;796.0;896.0;448.0;1291.0 2 41.0382:[C]([C])=[C];43.0545:[C]([C])[C];55.0539:[C]([C])=[C][C];56.0568:[C]([C])[C][C];57.0694:[C]([C])[C][C];59.0487:[C]([C])([C])[O];71.0852:[C]([C])[C][C][C];72.0894:[C]([C])[C][C][C];81.0695:[C]([C])[C][C]=[C][C];83.0488:[C]([C])[C][C][C]=O;83.0848:[C]([C])[C][C]=[C][C];85.1005:[C]([C])[C][C][C][C];95.0859:[C]([C])[C][C]C([C])=[C];101.0597:[C]([C])[C]C(=O)O[C];102.0638:[C]([C])[C]C(=O)O[C];109.0999:[C]([C])[C][C][C]C([C])=[C];112.0469:[C]([C])[C][C]C(=O)O[C];113.1323:[C]([C])[C][C][C][C][C][C];129.0542:[C]([C])[C]C(=O)O[C][C][O];130.0574:[C]([C])[C]C(=O)O[C][C][O];131.0592:[C]([C])[C]C(=O)O[C][C][O];147.065:[C]([C])C(=O)O[C][C]([C][O])[O];148.0685:[C]([C])C(=O)O[C][C]([C][O])[O];161.0818:[C]([C])[C]C(=O)O[C][C]([C][O])[O];175.0966:[C]([C])[C][C]C(=O)O[C][C]([C][O])[O];241.1799:[C]([C][C][C][C]=C([C])[C])[C][C][C]C(=O)O[C][C][O];242.1844:[C]([C][C][C][C]=C([C])[C])[C][C][C]C(=O)O[C][C][O];259.1946:[C]([C][C][C][C]=[C][C])[C][C][C]C(=O)O[C][C]([C][O])[O];326.3319:[C]([C])[C][C][C][C][C][C]C([C])=[C][C][C][C][C][C][C][C][C]O[C][C][O] 370.308309824 CNP0339158 C22H42O4 41.0382:[C3H4]+H+;43.0545:[C3H7]+;55.0539:[C4H6]+H+;56.0568:[C4H9-H]+;57.0694:[C4H9]+;59.0487:[C3H6O]+H+;71.0852:[C5H11]+;72.0894:[C5H11]+H+;81.0695:[C6H10-H]+;83.0488:[C5H8O-H]+;83.0848:[C6H10]+H+;85.1005:[C6H13]+;95.0859:[C7H12-H]+;101.0597:[C5H8O2]+H+;102.0638:[C5H8O2+H]+H+;109.0999:[C8H14-H]+;112.0469:[C6H10O2-2H]+;113.1323:[C8H17]+;129.0542:[C6H9O3]+;130.0574:[C6H9O3]+H+;131.0592:[C6H9O3+H]+H+;147.065:[C6H11O4]+;148.0685:[C6H11O4]+H+;161.0818:[C7H13O4]+;175.0966:[C8H15O4]+;241.1799:[C14H23O3+H]+H+;242.1844:[C14H23O3+2H]+H+;259.1946:[C14H25O4+H]+H+;326.3319:[C21H39O2+2H]+H+ UHFFFAOYSA NVYGLIYHVMMTJQ 162.3898619609771 41.0382_7.7;43.0545_8.1;55.0539_29.2;56.0568_8.1;57.0694_55.3;59.0487_16.9;71.0852_73.8;72.0894_6.8;81.0695_16.9;83.0488_92.2;83.0848_9.7;85.1005_7.5;95.0859_24.6;101.0597_491.8;102.0638_27.7;109.0999_8.9;112.0469_24.6;113.1323_30.7;129.0542_999.0;130.0574_66.1;131.0592_7.8;147.065_968.3;148.0685_67.6;161.0818_7.1;175.0966_27.7;241.1799_21.5;242.1844_7.7;259.1946_9.8;326.3319_7.1 29 77 1532 1532_CNP0339158 0.9583008208031067 0.847001791672898 InChI=1S/C22H42O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(22(24)25-3)26-20(2)23/h21H,4-19H2,1-3H3 796.0;348.0;796.0;448.0;348.0;348.0;348.0;796.0;348.0;696.0;796.0;896.0;348.0;808.0;708.0;708.0;448.0;448.0;448.0;908.0;908.0;796.0;808.0;708.0;448.0;708.0 2 41.0382:[C]([C])[C];43.0545:[C]([C])[C];55.0539:[C]([C])[C][C];56.0568:[C]([C])[C][C];57.0694:[C]([C])[C][C];71.0852:[C]([C])[C][C][C];72.0894:[C]([C])[C][C][C];83.0848:[C]([C])[C][C][C][C];85.1005:[C]([C])[C][C][C][C];101.0597:[C]([C])[C]OC([C])=O;102.0638:[C]([C])[C]OC([C])=O;112.0469:[C]([C])[C][C]OC([C])=O;113.1323:[C]([C])[C][C][C][C][C][C];129.0542:[C]([C])[C][C](C(=O)O[C])[O];130.0574:[C]([C])[C][C](C(=O)O[C])[O];131.0592:[C]([C])[C][C](C(=O)O[C])[O];147.065:C([C])(=O)O[C]([C])C(=O)O[C];161.0818:[C]([C])[C](C(=O)O[C])OC([C])=O;175.0966:[C]([C])[C][C](C(=O)O[C])OC([C])=O;195.0996:[C]([C])[C][C][C][C][C][C]([C]=O)OC([C])=O;209.1167:[C]([C])[C][C][C][C][C][C][C]([C]=O)OC([C])=O;227.1249:[C]([C])[C][C][C][C][C][C][C](C(=O)O[C])O[C]=O;241.1799:[C]([C])[C][C][C][C][C][C][C][C][C][C](C(=O)O[C])[O];242.1844:[C]([C])[C][C][C][C][C][C][C][C][C][C](C(=O)O[C])[O];259.1946:[C]([C])[C][C][C][C][C][C][C][C](C(=O)O[C])OC([C])=O;268.2623:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O] 370.308309824 CNP0127477 C22H42O4 41.0382:[C3H6-H]+;43.0545:[C3H7]+;55.0539:[C4H8-H]+;56.0568:[C4H9-H]+;57.0694:[C4H9]+;71.0852:[C5H11]+;72.0894:[C5H11]+H+;83.0848:[C6H12-H]+;85.1005:[C6H13]+;101.0597:[C5H8O2]+H+;102.0638:[C5H8O2+H]+H+;112.0469:[C6H10O2-2H]+;113.1323:[C8H17]+;129.0542:[C6H10O3-H]+;130.0574:[C6H10O3]+;131.0592:[C6H10O3]+H+;147.065:[C6H9O4+H]+H+;161.0818:[C7H11O4+H]+H+;175.0966:[C8H13O4+H]+H+;195.0996:[C11H17O3-2H]+;209.1167:[C12H19O3-2H]+;227.1249:[C12H20O4-H]+;241.1799:[C14H26O3-H]+;242.1844:[C14H26O3]+;259.1946:[C14H25O4+H]+H+;268.2623:[C18H36O]+ UHFFFAOYSA MSCCWJOOROLFCG 156.72326233535455 41.0382_7.7;43.0545_8.1;55.0539_29.2;56.0568_8.1;57.0694_55.3;71.0852_73.8;72.0894_6.8;83.0848_9.7;85.1005_7.5;101.0597_491.8;102.0638_27.7;112.0469_24.6;113.1323_30.7;129.0542_999.0;130.0574_66.1;131.0592_7.8;147.065_968.3;161.0818_7.1;175.0966_27.7;195.0996_7.4;209.1167_6.1;227.1249_10.0;241.1799_21.5;242.1844_7.7;259.1946_9.8;268.2623_36.9 26 77 1532 1532_CNP0127477 0.9428254031280924 0.809916950717464 InChI=1S/C22H42O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20(23)17-24-18-21-19-25-22(2,3)26-21/h14-15,20-21,23H,4-13,16-19H2,1-3H3 696.0;348.0;696.0;448.0;348.0;708.0;348.0;348.0;796.0;796.0;696.0;348.0;796.0;348.0;348.0;796.0;896.0;348.0;796.0;460.0;360.0;1256.0;1068.0;1068.0;696.0;348.0;908.0;908.0;796.0;808.0;908.0;448.0 2 41.0382:[C]([C])=[C];43.0545:[C]([C])[C];55.0539:[C]([C])[C]=[C];56.0568:[C]([C])[C][C];57.0694:[C]([C])[C][C];59.0487:[C]([C])([C])[O];71.0852:[C]([C])[C][C][C];72.0894:[C]([C])[C][C][C];81.0695:[C]([C])[C][C][C]=[C];83.0488:[C]([C])=[C][C][C][O];83.0848:[C]([C])[C][C][C]=[C];85.1005:[C]([C])[C][C][C][C];95.0859:[C]([C])[C][C][C][C]=[C];101.0597:[C]1[C]OC([C])([C])O1;102.0638:[C]1[C]OC([C])([C])O1;109.0999:[C]([C])[C][C][C][C][C]=[C];112.0469:[C](=[C])[C][C]([C]O[C])[O];113.1323:[C]([C])[C][C][C][C][C][C];129.0542:[C]1([C]O[C])[C]O[C]([C])O1;130.0574:[C]1([C][O])[C]OC([C])([C])O1;131.0592:[C]1([C][O])[C]OC([C])([C])O1;139.0748:[C]([C])=[C][C][C]([C]O[C][C])[O];147.065:[C]([C])([C]O[C][C]([C][O])[O])[O];148.0685:[C]([C])([C]O[C][C]([C][O])[O])[O];161.0818:[C]([C]O[C][C]1[C]O[C]([C])O1)[O];175.0966:[C]([C]O[C][C]1[C]OC([C])([C])O1)[O];195.0996:[C](=[C])[C][C][C]O[C][C]1[C]OC([C])([C])O1;209.1167:[C]([C])=[C][C][C][C]O[C][C]1[C]OC([C])([C])O1;227.1249:[C]([C])[C]=[C][C][C]([C]O[C][C]1[C]O[C]([C])O1)[O];241.1799:[C]([C])[C][C]=[C][C][C][C]O[C][C]1[C]OC([C])([C])O1;242.1844:[C]([C])[C][C]=[C][C][C][C]O[C][C]1[C]OC([C])([C])O1;259.1946:[C]([C])[C][C]=[C][C][C]([C]O[C][C]1[C]OC([C])([C])O1)[O] 370.308309824 CNP0225009 C22H42O4 41.0382:[C3H4]+H+;43.0545:[C3H7]+;55.0539:[C4H6]+H+;56.0568:[C4H9-H]+;57.0694:[C4H9]+;59.0487:[C3H6O]+H+;71.0852:[C5H11]+;72.0894:[C5H11]+H+;81.0695:[C6H10-H]+;83.0488:[C5H8O-H]+;83.0848:[C6H10]+H+;85.1005:[C6H13]+;95.0859:[C7H12-H]+;101.0597:[C5H9O2]+;102.0638:[C5H9O2]+H+;109.0999:[C8H14-H]+;112.0469:[C6H10O2-2H]+;113.1323:[C8H17]+;129.0542:[C6H10O3-H]+;130.0574:[C6H11O3-H]+;131.0592:[C6H11O3]+;139.0748:[C8H13O2-2H]+;147.065:[C6H11O4]+;148.0685:[C6H11O4]+H+;161.0818:[C7H12O4]+H+;175.0966:[C8H15O4]+;195.0996:[C11H17O3-2H]+;209.1167:[C12H19O3-2H]+;227.1249:[C12H20O4-H]+;241.1799:[C14H23O3+H]+H+;242.1844:[C14H23O3+2H]+H+;259.1946:[C14H25O4+H]+H+ UHFFFAOYSA OIDMHVREMLCFQV 149.8613438425446 41.0382_7.7;43.0545_8.1;55.0539_29.2;56.0568_8.1;57.0694_55.3;59.0487_16.9;71.0852_73.8;72.0894_6.8;81.0695_16.9;83.0488_92.2;83.0848_9.7;85.1005_7.5;95.0859_24.6;101.0597_491.8;102.0638_27.7;109.0999_8.9;112.0469_24.6;113.1323_30.7;129.0542_999.0;130.0574_66.1;131.0592_7.8;139.0748_10.6;147.065_968.3;148.0685_67.6;161.0818_7.1;175.0966_27.7;195.0996_7.4;209.1167_6.1;227.1249_10.0;241.1799_21.5;242.1844_7.7;259.1946_9.8 32 77 1532 1532_CNP0225009 0.8845585655030943 0.7666793749219244 InChI=1S/C22H42O4/c1-19(2)13-7-5-11-17-25-21(23)15-9-10-16-22(24)26-18-12-6-8-14-20(3)4/h19-20H,5-18H2,1-4H3 796.0;348.0;796.0;448.0;348.0;708.0;348.0;348.0;808.0;796.0;348.0;696.0;796.0;820.0;720.0;360.0;720.0;820.0;920.0;920.0;908.0;896.0;796.0;360.0;360.0;460.0 2 41.0382:[C]([C])[C];43.0545:[C]([C])[C];55.0539:[C]([C])[C][C];56.0568:[C]([C])([C])[C];57.0694:[C]([C])([C])[C];59.0487:[C]([C])[C][O];71.0852:[C]([C])[C]([C])[C];72.0894:[C]([C])[C]([C])[C];83.0488:[C]([C][C])[C][C]=O;83.0848:[C]([C][C])[C][C][C];85.1005:[C]([C])[C][C]([C])[C];101.0597:[C]([C])[C]OC([C])=O;102.0638:[C]([C])[C]OC([C])=O;111.0441:[C]([C][C][C]=O)[C][C]=O;112.0469:[C]([C][C][C]=O)[C][C]=O;113.1323:[C]([C][C][C])[C][C]([C])[C];129.0542:[C]([C][C]C(=O)[O])[C][C]=O;130.0574:[C]([C][C]C(=O)[O])[C][C]=O;131.0592:[C]([C][C]C(=O)[O])[C][C]=O;147.065:[C]([C][C]C(=O)[O])[C]C(=O)[O];161.0818:[C]([C][C]C(=O)O[C])[C]C(=O)[O];175.0966:[C]([C][C]C(=O)O[C])[C]C(=O)O[C];227.1249:[C]([C][C]C(=O)O[C][C][C])[C]C(=O)O[C][C][C];241.1799:[C]([C][C][C]OC([C][C][C][C][C]=O)=O)[C][C]([C])[C];242.1844:[C]([C][C][C]OC([C][C][C][C][C]=O)=O)[C][C]([C])[C];259.1946:[C]([C][C][C]OC([C][C][C][C]C(=O)[O])=O)[C][C]([C])[C] 370.308309824 CNP0341571 C22H42O4 41.0382:[C3H6-H]+;43.0545:[C3H7]+;55.0539:[C4H8-H]+;56.0568:[C4H9-H]+;57.0694:[C4H9]+;59.0487:[C3H6O]+H+;71.0852:[C5H11]+;72.0894:[C5H11]+H+;83.0488:[C5H8O-H]+;83.0848:[C6H12-H]+;85.1005:[C6H13]+;101.0597:[C5H8O2]+H+;102.0638:[C5H8O2+H]+H+;111.0441:[C6H8O2-H]+;112.0469:[C6H8O2]+;113.1323:[C8H17]+;129.0542:[C6H8O3]+H+;130.0574:[C6H8O3+H]+H+;131.0592:[C6H8O3+2H]+H+;147.065:[C6H8O4+2H]+H+;161.0818:[C7H10O4+2H]+H+;175.0966:[C8H12O4+2H]+H+;227.1249:[C12H20O4-H]+;241.1799:[C14H25O3]+;242.1844:[C14H25O3]+H+;259.1946:[C14H25O4+H]+H+ UHFFFAOYSA CJFLBOQMPJCWLR 141.86096651067936 41.0382_7.7;43.0545_8.1;55.0539_29.2;56.0568_8.1;57.0694_55.3;59.0487_16.9;71.0852_73.8;72.0894_6.8;83.0488_92.2;83.0848_9.7;85.1005_7.5;101.0597_491.8;102.0638_27.7;111.0441_353.5;112.0469_24.6;113.1323_30.7;129.0542_999.0;130.0574_66.1;131.0592_7.8;147.065_968.3;161.0818_7.1;175.0966_27.7;227.1249_10.0;241.1799_21.5;242.1844_7.7;259.1946_9.8 26 77 1532 1532_CNP0341571 0.9038727310963741 0.7666793749219244 InChI=1S/C22H42O4/c1-3-5-7-9-11-15-19-25-21(23)17-13-14-18-22(24)26-20-16-12-10-8-6-4-2/h3-20H2,1-2H3 796.0;348.0;796.0;448.0;348.0;708.0;348.0;348.0;808.0;796.0;348.0;696.0;796.0;820.0;720.0;360.0;720.0;820.0;920.0;920.0;908.0;896.0;796.0;360.0;360.0;460.0 2 41.0382:[C]([C])[C];43.0545:[C]([C])[C];55.0539:[C]([C])[C][C];56.0568:[C]([C])[C][C];57.0694:[C]([C])[C][C];59.0487:[C]([C])[C][O];71.0852:[C]([C])[C][C][C];72.0894:[C]([C])[C][C][C];83.0488:[C]([C][C])[C][C]=O;83.0848:[C]([C])[C][C][C][C];85.1005:[C]([C])[C][C][C][C];101.0597:[C]([C])[C][C]O[C]=O;102.0638:[C]([C])[C][C]O[C]=O;111.0441:[C]([C][C][C]=O)[C][C]=O;112.0469:[C]([C][C][C]=O)[C][C]=O;113.1323:[C]([C])[C][C][C][C][C][C];129.0542:[C]([C][C]C(=O)[O])[C][C]=O;130.0574:[C]([C][C]C(=O)[O])[C][C]=O;131.0592:[C]([C][C]C(=O)[O])[C][C]=O;147.065:[C]([C][C]C(=O)[O])[C]C(=O)[O];161.0818:[C]([C][C]C(=O)O[C])[C]C(=O)[O];175.0966:[C]([C][C]C(=O)O[C])[C]C(=O)O[C];227.1249:[C]([C])[C][C][C]OC([C][C][C][C]C(=O)O[C])=O;241.1799:[C]([C])[C][C][C][C][C][C]OC([C][C][C][C][C]=O)=O;242.1844:[C]([C])[C][C][C][C][C][C]OC([C][C][C][C][C]=O)=O;259.1946:[C]([C])[C][C][C][C][C][C]OC([C][C][C][C]C(=O)[O])=O 370.308309824 CNP0343302 C22H42O4 41.0382:[C3H6-H]+;43.0545:[C3H7]+;55.0539:[C4H8-H]+;56.0568:[C4H9-H]+;57.0694:[C4H9]+;59.0487:[C3H6O]+H+;71.0852:[C5H11]+;72.0894:[C5H11]+H+;83.0488:[C5H8O-H]+;83.0848:[C6H12-H]+;85.1005:[C6H13]+;101.0597:[C5H8O2]+H+;102.0638:[C5H8O2+H]+H+;111.0441:[C6H8O2-H]+;112.0469:[C6H8O2]+;113.1323:[C8H17]+;129.0542:[C6H8O3]+H+;130.0574:[C6H8O3+H]+H+;131.0592:[C6H8O3+2H]+H+;147.065:[C6H8O4+2H]+H+;161.0818:[C7H10O4+2H]+H+;175.0966:[C8H12O4+2H]+H+;227.1249:[C12H20O4-H]+;241.1799:[C14H25O3]+;242.1844:[C14H25O3]+H+;259.1946:[C14H25O4+H]+H+ UHFFFAOYSA NEHDRDVHPTWWFG 141.86096651067936 41.0382_7.7;43.0545_8.1;55.0539_29.2;56.0568_8.1;57.0694_55.3;59.0487_16.9;71.0852_73.8;72.0894_6.8;83.0488_92.2;83.0848_9.7;85.1005_7.5;101.0597_491.8;102.0638_27.7;111.0441_353.5;112.0469_24.6;113.1323_30.7;129.0542_999.0;130.0574_66.1;131.0592_7.8;147.065_968.3;161.0818_7.1;175.0966_27.7;227.1249_10.0;241.1799_21.5;242.1844_7.7;259.1946_9.8 26 77 1532 1532_CNP0343302 0.9104381267150184 0.759673783967622 InChI=1S/C22H42O4/c1-5-9-13-19(7-3)17-25-21(23)15-11-12-16-22(24)26-18-20(8-4)14-10-6-2/h19-20H,5-18H2,1-4H3 796.0;348.0;796.0;448.0;348.0;908.0;696.0;796.0;808.0;796.0;696.0;696.0;796.0;820.0;720.0;360.0;720.0;820.0;920.0;920.0;908.0;896.0;796.0;360.0;360.0;460.0 2 41.0382:[C]([C])[C];43.0545:[C]([C])[C];55.0539:[C]([C])[C][C];56.0568:[C]([C])[C][C];57.0694:[C]([C])[C][C];59.0487:[C]([C])[C]=O;71.0852:[C]([C])[C][C][C];72.0894:[C]([C])[C][C][C];83.0488:[C]([C][C])[C][C]=O;83.0848:[C]([C])[C][C][C][C];85.1005:[C]([C])[C][C][C][C];101.0597:[C]([C])[C]C(=O)O[C];102.0638:[C]([C])[C]C(=O)O[C];111.0441:[C]([C][C][C]=O)[C][C]=O;112.0469:[C]([C][C][C]=O)[C][C]=O;113.1323:[C]([C])[C][C][C]([C][C])[C];129.0542:[C]([C][C]C(=O)[O])[C][C]=O;130.0574:[C]([C][C]C(=O)[O])[C][C]=O;131.0592:[C]([C][C]C(=O)[O])[C][C]=O;147.065:[C]([C][C]C(=O)[O])[C]C(=O)[O];161.0818:[C]([C][C]C(=O)O[C])[C]C(=O)[O];175.0966:[C]([C][C]C(=O)O[C])[C]C(=O)O[C];227.1249:[C]([C])[C]([C])[C]OC([C][C][C][C]C(=O)O[C])=O;241.1799:[C]([C])[C][C][C]([C][C])[C]OC([C][C][C][C][C]=O)=O;242.1844:[C]([C])[C][C][C]([C][C])[C]OC([C][C][C][C][C]=O)=O;259.1946:[C]([C])[C][C][C]([C][C])[C]OC([C][C][C][C]C(=O)[O])=O 370.308309824 CNP0163215 C22H42O4 41.0382:[C3H6-H]+;43.0545:[C3H7]+;55.0539:[C4H8-H]+;56.0568:[C4H9-H]+;57.0694:[C4H9]+;59.0487:[C3H4O+2H]+H+;71.0852:[C5H10]+H+;72.0894:[C5H10+H]+H+;83.0488:[C5H8O-H]+;83.0848:[C6H12-H]+;85.1005:[C6H12]+H+;101.0597:[C5H8O2]+H+;102.0638:[C5H8O2+H]+H+;111.0441:[C6H8O2-H]+;112.0469:[C6H8O2]+;113.1323:[C8H17]+;129.0542:[C6H8O3]+H+;130.0574:[C6H8O3+H]+H+;131.0592:[C6H8O3+2H]+H+;147.065:[C6H8O4+2H]+H+;161.0818:[C7H10O4+2H]+H+;175.0966:[C8H12O4+2H]+H+;227.1249:[C12H20O4-H]+;241.1799:[C14H25O3]+;242.1844:[C14H25O3]+H+;259.1946:[C14H25O4+H]+H+ UHFFFAOYSA SAOKZLXYCUGLFA 140.56470116656857 41.0382_7.7;43.0545_8.1;55.0539_29.2;56.0568_8.1;57.0694_55.3;59.0487_16.9;71.0852_73.8;72.0894_6.8;83.0488_92.2;83.0848_9.7;85.1005_7.5;101.0597_491.8;102.0638_27.7;111.0441_353.5;112.0469_24.6;113.1323_30.7;129.0542_999.0;130.0574_66.1;131.0592_7.8;147.065_968.3;161.0818_7.1;175.0966_27.7;227.1249_10.0;241.1799_21.5;242.1844_7.7;259.1946_9.8 26 77 1532 1532_CNP0163215 0.89447856152293 0.3320867660231932 InChI=1S/C22H42O4/c1-21(23)26-20-18-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-19-22(24)25/h2-20H2,1H3,(H,24,25) 696.0;696.0;696.0;696.0;696.0;708.0;696.0;796.0;896.0;708.0;696.0;696.0;896.0;348.0;348.0;896.0;896.0;696.0;708.0;448.0 2 41.0382:[C]([C])[C];43.0545:[C]([C])[C];55.0539:[C]([C])[C][C];56.0568:[C]([C])[C][C];57.0694:[C]([C])[C][C];59.0487:[C]([C])[C][O];71.0852:[C]([C])[C][C][C];72.0894:[C]([C])[C][C][C];81.0695:[C]([C])[C][C][C][C];83.0488:[C]([C])[C][C][C]=O;83.0848:[C]([C])[C][C][C][C];85.1005:[C]([C])[C][C][C][C];95.0859:[C]([C])[C][C][C][C][C];101.0597:[C]([C])[C][C]C(=O)[O];102.0638:[C]([C])[C][C]C(=O)[O];109.0999:[C]([C])[C][C][C][C][C][C];112.0469:[C]([C])[C][C][C]O[C]=O;113.1323:[C]([C])[C][C][C][C][C][C];268.2623:[C]([C][C][C][C][C][C][C][C][C][C][O])[C][C][C][C][C][C][C];326.3319:[C]([C][C][C][C][C][C][C][C][C][C]OC([C])=O)[C][C][C][C][C][C][C][C] 370.30830982399993 CNP0381051 C22H42O4 41.0382:[C3H5]+;43.0545:[C3H6]+H+;55.0539:[C4H7]+;56.0568:[C4H8]+;57.0694:[C4H8]+H+;59.0487:[C3H6O]+H+;71.0852:[C5H10]+H+;72.0894:[C5H10+H]+H+;81.0695:[C6H11-2H]+;83.0488:[C5H7O]+;83.0848:[C6H11]+;85.1005:[C6H12]+H+;95.0859:[C7H13-2H]+;101.0597:[C5H9O2]+;102.0638:[C5H9O2]+H+;109.0999:[C8H15-2H]+;112.0469:[C6H10O2-2H]+;113.1323:[C8H16]+H+;268.2623:[C18H36O]+;326.3319:[C21H40O2+H]+H+ UHFFFAOYSA GPANAUSFGYALCH 61.44700266425393 41.0382_7.7;43.0545_8.1;55.0539_29.2;56.0568_8.1;57.0694_55.3;59.0487_16.9;71.0852_73.8;72.0894_6.8;81.0695_16.9;83.0488_92.2;83.0848_9.7;85.1005_7.5;95.0859_24.6;101.0597_491.8;102.0638_27.7;109.0999_8.9;112.0469_24.6;113.1323_30.7;268.2623_36.9;326.3319_7.1 20 77 1532 1532_CNP0381051 0.7095660361433425 0.311411628244825 InChI=1S/C22H42O4/c23-21(24)19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22(25)26/h1-20H2,(H,23,24)(H,25,26) 696.0;696.0;696.0;696.0;696.0;1191.0;696.0;796.0;896.0;708.0;696.0;696.0;896.0;348.0;348.0;896.0;696.0;908.0;448.0 2 41.0382:[C]([C])[C];43.0545:[C]([C])[C];55.0539:[C]([C])[C][C];56.0568:[C]([C])[C][C];57.0694:[C]([C])[C][C];59.0487:[C]([C])[C][O];71.0852:[C]([C])[C][C][C];72.0894:[C]([C])[C][C][C];81.0695:[C]([C])[C][C][C][C];83.0488:[C]([C])[C][C][C]=O;83.0848:[C]([C])[C][C][C][C];85.1005:[C]([C])[C][C][C][C];95.0859:[C]([C])[C][C][C][C][C];101.0597:[C]([C])[C][C]C(=O)[O];102.0638:[C]([C])[C][C]C(=O)[O];109.0999:[C]([C])[C][C][C][C][C][C];113.1323:[C]([C])[C][C][C][C][C][C];268.2623:[C]([C][C][C][C][C][C][C])[C][C][C][C][C][C][C][C][C][C]=O;326.3319:[C]([C][C][C][C][C][C][C][C][C][C])[C][C][C][C][C][C][C][C][C]C(=O)[O] 370.30830982399993 CNP0104073 C22H42O4 41.0382:[C3H5]+;43.0545:[C3H6]+H+;55.0539:[C4H7]+;56.0568:[C4H8]+;57.0694:[C4H8]+H+;59.0487:[C3H5O+H]+H+;71.0852:[C5H10]+H+;72.0894:[C5H10+H]+H+;81.0695:[C6H11-2H]+;83.0488:[C5H7O]+;83.0848:[C6H11]+;85.1005:[C6H12]+H+;95.0859:[C7H13-2H]+;101.0597:[C5H9O2]+;102.0638:[C5H9O2]+H+;109.0999:[C8H15-2H]+;113.1323:[C8H16]+H+;268.2623:[C18H33O+2H]+H+;326.3319:[C21H40O2+H]+H+ UHFFFAOYSA DGXRZJSPDXZJFG 57.62142038837823 41.0382_7.7;43.0545_8.1;55.0539_29.2;56.0568_8.1;57.0694_55.3;59.0487_16.9;71.0852_73.8;72.0894_6.8;81.0695_16.9;83.0488_92.2;83.0848_9.7;85.1005_7.5;95.0859_24.6;101.0597_491.8;102.0638_27.7;109.0999_8.9;113.1323_30.7;268.2623_36.9;326.3319_7.1 19 77 1532 1532_CNP0104073 0.7191932363515713 0.2494446193054061 InChI=1S/C22H42O4/c1-25-21(23)19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-22(24)26-2/h3-20H2,1-2H3 796.0;696.0;796.0;696.0;696.0;1191.0;696.0;796.0;708.0;796.0;696.0;348.0;348.0;908.0;696.0;908.0 2 41.0382:[C]([C])[C];43.0545:[C]([C])[C];55.0539:[C]([C])[C][C];56.0568:[C]([C])[C][C];57.0694:[C]([C])[C][C];59.0487:[C]([C])O[C];71.0852:[C]([C])[C][C][C];72.0894:[C]([C])[C][C][C];83.0488:[C]([C])[C][C][C]=O;83.0848:[C]([C])[C][C][C][C];85.1005:[C]([C])[C][C][C][C];101.0597:[C]([C])[C]C(=O)O[C];102.0638:[C]([C])[C]C(=O)O[C];112.0469:[C]([C])[C][C][C]C(=O)[O];113.1323:[C]([C])[C][C][C][C][C][C];268.2623:[C]([C][C][C][C][C][C][C][C])[C][C][C][C][C][C][C][C][C]=O 370.30830982399993 CNP0158561 C22H42O4 41.0382:[C3H6-H]+;43.0545:[C3H6]+H+;55.0539:[C4H8-H]+;56.0568:[C4H8]+;57.0694:[C4H8]+H+;59.0487:[C3H5O+H]+H+;71.0852:[C5H10]+H+;72.0894:[C5H10+H]+H+;83.0488:[C5H7O]+;83.0848:[C6H12-H]+;85.1005:[C6H12]+H+;101.0597:[C5H9O2]+;102.0638:[C5H9O2]+H+;112.0469:[C6H10O2-2H]+;113.1323:[C8H16]+H+;268.2623:[C18H33O+2H]+H+ UHFFFAOYSA PODMJVMUYCFFMK 46.15548029990633 41.0382_7.7;43.0545_8.1;55.0539_29.2;56.0568_8.1;57.0694_55.3;59.0487_16.9;71.0852_73.8;72.0894_6.8;83.0488_92.2;83.0848_9.7;85.1005_7.5;101.0597_491.8;102.0638_27.7;112.0469_24.6;113.1323_30.7;268.2623_36.9 16 77 1532 1532_CNP0158561 0.6807171738525093 1.0 InChI=1S/C19H18O6/c1-21-12-5-4-11-6-14-13-8-17(22-2)18(23-3)9-16(13)24-10-19(14,20)25-15(11)7-12/h4-9,20H,10H2,1-3H3 CCMSLIB00004720903 WEJZLJFKUYPPDV 1355 1355_CCMSLIB00004720903 1.0 1.0 InChI=1S/C22H41NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(24)23-19(22(27)28)17-18-21(25)26/h19H,2-18H2,1H3,(H,23,24)(H,25,26)(H,27,28) CCMSLIB00010010776 PNXFYKPSFTUVDS 1826 1826_CCMSLIB00010010776 1.0 1.0 InChI=1S/C24H45NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(26)25-21(24(29)30)19-20-23(27)28/h21H,2-20H2,1H3,(H,25,26)(H,27,28)(H,29,30) CCMSLIB00010010805 SMKIPHDXOMDNDD 1905 1905_CCMSLIB00010010805 1.0 1.0 InChI=1S/C15H22O/c1-6-12(3)14-8-7-11(2)9-13(14)10-15(4,5)16/h6-9,12,16H,1,10H2,2-5H3 1324.0;1224.0;1784.0;696.0;896.0;1324.0;796.0;696.0;896.0;1684.0;1572.0;796.0;696.0;896.0;1572.0;896.0;696.0;696.0;696.0;896.0;896.0;796.0;348.0;348.0;448.0;348.0;708.0;360.0;460.0 2 79.054:[C](=[C])[C]([C])[c][c];81.0696:[C](=[C])[C]([C])[c][c];83.0869:[c]([c])[C][C]([C])[C];91.0547:[c]1[c]c([C])[c][c][c]1;93.0695:[c]1[c]c([C])[c][c][c]1;95.0855:[C](=[C])[C]([C])[c][c][c];103.0529:[c]1[c]c([C])[c]c([C])[c]1;105.0693:[c]1[c]c([C])[c]c([C])[c]1;107.086:[c]1[c]c([C])[c]c([C])[c]1;109.102:[c]([C])[c][c][C][C]([C])[C];111.0806:[c][c][c][C]C([C])([C])[O];117.0685:[c]1[c]c([C])[c][c]c1[C][C];119.0877:[c]1[c]c([C])[c][c]c1[C][C];121.1007:[c]1[c]c([C])[c][c]c1[C][C];123.0804:c([c])([C]C([C])([C])[O])[c][c];128.0624:[C](=[C])[C]([C])c1[c][c][c][c][c]1;130.0752:[C](=[C])[C]([C])c1[c][c][c][c][c]1;131.0856:[C](=[C])[C]([C])c1[c][c][c][c][c]1;133.1011:[c]1[c]c([C])[c]c([C])c1[C][C];135.1169:[c]1[c]c([C])[c]c([C])c1[C][C];142.0793:[C](=[C])[C]([C])c1[c][c][c][c]c1[C];143.0856:[C](=[C])[C]([C])c1[c][c][c][c]c1[C];145.1013:[C](=[C])[C]([C])c1[c][c]c([C])[c][c]1;159.117:[C](=[C])[C]([C])c1[c][c]c([C])[c]c1[C];161.1318:[C](=[C])[C]([C])c1[c][c]c([C])[c]c1[C];163.1127:[c]1[c]c([C])[c]c([C]C([C])([C])[O])[c]1;173.132:[c]1[c]c([C])[c]c([C][C]([C])[C])c1[C][C];201.163:[C](=[C])[C]([C])c1[c][c]c([C])[c]c1[C][C]([C])[C];202.1665:[C](=[C])[C]([C])c1[c][c]c([C])[c]c1[C][C]([C])[C] 218.167065324 CNP0272213 C15H22O 79.054:[C6H8-H]+;81.0696:[C6H8]+H+;83.0869:[C6H8+2H]+H+;91.0547:[C7H6]+H+;93.0695:[C7H6+2H]+H+;95.0855:[C7H9+H]+H+;103.0529:[C8H8-H]+;105.0693:[C8H8]+H+;107.086:[C8H8+2H]+H+;109.102:[C8H11+H]+H+;111.0806:[C7H10O]+H+;117.0685:[C9H10-H]+;119.0877:[C9H10]+H+;121.1007:[C9H10+2H]+H+;123.0804:[C8H11O]+;128.0624:[C10H10-2H]+;130.0752:[C10H10]+;131.0856:[C10H10]+H+;133.1011:[C10H12]+H+;135.1169:[C10H12+2H]+H+;142.0793:[C11H12-2H]+;143.0856:[C11H12-H]+;145.1013:[C11H13]+;159.117:[C12H15]+;161.1318:[C12H15+H]+H+;163.1127:[C11H15O]+;173.132:[C13H17]+;201.163:[C15H20]+H+;202.1665:[C15H20+H]+H+ UHFFFAOYSA GQUGDHVDNITJEZ 1120.1381860726185 79.054_193.9;81.0696_323.2;83.0869_323.2;91.0547_734.6;93.0695_323.2;95.0855_293.8;103.0529_155.7;105.0693_470.1;107.086_208.6;109.102_199.8;111.0806_675.8;117.0685_258.6;119.0877_138.1;121.1007_352.6;123.0804_117.5;128.0624_352.6;130.0752_135.2;131.0856_293.8;133.1011_249.8;135.1169_185.1;142.0793_132.2;143.0856_126.3;145.1013_617.0;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 29 59 623 623_CNP0272213 0.8877390819052656 0.9812679936992992 InChI=1S/C15H22O/c1-12-7-9-14(10-8-12)13(2)6-5-11-15(3,4)16/h5,7-11,13,16H,6H2,1-4H3 896.0;708.0;808.0;348.0;448.0;1672.0;796.0;696.0;896.0;708.0;796.0;796.0;348.0;448.0;1672.0;1060.0;960.0;348.0;448.0;896.0;796.0;696.0;348.0;448.0;1572.0;1584.0;360.0;460.0 2 79.054:[c]1[c][c][c][c][c]1;81.0696:[C][C]=[C][C]([C])[C];83.0869:[C][C]=[C][C]([C])[C];91.0547:[c]1[c]c([C])[c][c][c]1;93.0695:[c]1[c]c([C])[c][c][c]1;95.0855:[c]([c])c([c])[C]([C])[C];103.0529:[c]1[c][c][c][c]c1[C][C];105.0693:[c]1[c][c][c][c]c1[C][C];107.086:[c]1[c][c][c][c]c1[C][C];109.102:[C]([C]=[C][C]([C])[C])[C][C];111.0806:[C]([C]=[C]C([C])([C])[O])[C];117.0685:[c]1[c][c][c][c]c1[C]([C])[C];119.0877:[c]1[c]c([C])[c][c]c1[C][C];121.1007:[c]1[c]c([C])[c][c]c1[C][C];123.0804:[C]([C]=[C]C([C])([C])[O])[C][c];130.0752:[C]([C])[C]([C])c1[c][c][c][c][c]1;131.0856:[C]([C])[C]([C])c1[c][c][c][c][c]1;133.1011:[c]1[c]c([C])[c][c]c1[C]([C])[C];135.1169:[c]1[c]c([C])[c][c]c1[C]([C])[C];142.0793:[C]([C]=[C])[C]([C])c1[c][c][c][c][c]1;143.0856:[C]([C]=[C])[C]([C])c1[c][c][c][c][c]1;145.1013:[C]([C]=[C])[C]([C])c1[c][c][c][c][c]1;159.117:[C]([C]=[C])[C]([C])c1[c][c]c([C])[c][c]1;161.1318:[C]([C]=[C])[C]([C])c1[c][c]c([C])[c][c]1;163.1127:[C]([C]=[C]C([C])([C])[O])[C]c([c])[c][c];173.132:[C]([C]=[C][C]([C])[C])[C]([C])c([c][c])[c][c];201.163:[C]([C]=[C][C]([C])[C])[C]([C])c1[c][c]c([C])[c][c]1;202.1665:[C]([C]=[C][C]([C])[C])[C]([C])c1[c][c]c([C])[c][c]1 218.167065324 CNP0132494 C15H22O 79.054:[C6H4+2H]+H+;81.0696:[C6H9]+;83.0869:[C6H9+H]+H+;91.0547:[C7H7]+;93.0695:[C7H7+H]+H+;95.0855:[C7H9+H]+H+;103.0529:[C8H8-H]+;105.0693:[C8H8]+H+;107.086:[C8H8+2H]+H+;109.102:[C8H13]+;111.0806:[C7H12O-H]+;117.0685:[C9H10-H]+;119.0877:[C9H11]+;121.1007:[C9H11+H]+H+;123.0804:[C8H12O-H]+;130.0752:[C10H11-H]+;131.0856:[C10H11]+;133.1011:[C10H13]+;135.1169:[C10H13+H]+H+;142.0793:[C11H12-2H]+;143.0856:[C11H12-H]+;145.1013:[C11H12]+H+;159.117:[C12H15]+;161.1318:[C12H15+H]+H+;163.1127:[C11H15O]+;173.132:[C13H17]+;201.163:[C15H20]+H+;202.1665:[C15H20+H]+H+ UHFFFAOYSA FCWODWIUPFWVDN 1099.1557505134508 79.054_193.9;81.0696_323.2;83.0869_323.2;91.0547_734.6;93.0695_323.2;95.0855_293.8;103.0529_155.7;105.0693_470.1;107.086_208.6;109.102_199.8;111.0806_675.8;117.0685_258.6;119.0877_138.1;121.1007_352.6;123.0804_117.5;130.0752_135.2;131.0856_293.8;133.1011_249.8;135.1169_185.1;142.0793_132.2;143.0856_126.3;145.1013_617.0;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 28 59 623 623_CNP0132494 0.8870039805026622 0.9708679790042262 InChI=1S/C15H22O/c1-3-5-6-7-8-9-10-11-12-13-14-15(16)4-2/h3-4,10-11,15-16H,1-2,5-9,12H2 1160.0;696.0;796.0;348.0;796.0;696.0;796.0;708.0;796.0;696.0;712.0;896.0;908.0;708.0;796.0;696.0;448.0;808.0;708.0;796.0;696.0;908.0;708.0;708.0;348.0;348.0;708.0;360.0;460.0 2 79.0215:C([C])#C[C]([C])[O];79.054:[C]([C])=[C][C]C#[C];81.0696:[C]([C])[C][C][C]=[C];83.0869:[C](=[C])[C][C][C][C];91.0547:[C]([C])[C]=[C][C]C#[C];93.0695:[C]([C])[C]=[C][C]C#[C];95.0855:[C]([C])[C][C][C][C]=[C];103.0529:[C](=[C])[C]C#C[C][C]=[C];105.0693:[C]([C])[C][C]=[C][C]C#[C];107.086:[C]([C])[C][C]=[C][C]C#[C];109.102:[C](=[C])[C][C][C][C][C][C];111.0806:[C]([C])=[C][C]C#C[C][O];115.054:[C](=[C])[C]C#C[C][C]=[C][C];117.0685:[C](=[C])[C]C#C[C][C]=[C][C];119.0877:[C]([C])[C][C][C]=[C][C]C#[C];121.1007:[C]([C])[C][C][C]=[C][C]C#[C];123.0804:[C](=[C])[C](C#C[C][C]=[C])[O];130.0752:[C](=[C])[C]C#C[C][C]=[C][C][C];131.0856:[C](=[C])[C]C#C[C][C]=[C][C][C];133.1011:[C]([C])[C][C][C][C]=[C][C]C#[C];135.1169:[C]([C])[C][C][C][C]=[C][C]C#[C];143.0856:[C](=[C])[C]C#C[C][C]=[C][C][C][C];145.1013:[C](=[C])[C]C#C[C][C]=[C][C][C][C];159.117:[C](=[C])[C]C#C[C][C]=[C][C][C][C][C];161.1318:[C](=[C])[C][C][C][C][C][C]=[C][C]C#[C];163.1127:[C](=[C])[C](C#C[C][C]=[C][C][C][C])[O];173.132:[C](=[C])[C]C#C[C][C]=[C][C][C][C][C][C];201.163:[C](=[C])[C][C][C][C][C][C]=[C][C]C#C[C][C]=[C];202.1665:[C](=[C])[C][C][C][C][C][C]=[C][C]C#C[C][C]=[C] 218.167065324 CNP0363001 C15H22O 79.0215:[C5H5O-2H]+;79.054:[C6H6]+H+;81.0696:[C6H10-H]+;83.0869:[C6H11]+;91.0547:[C7H8-H]+;93.0695:[C7H8]+H+;95.0855:[C7H12-H]+;103.0529:[C8H7]+;105.0693:[C8H10-H]+;107.086:[C8H10]+H+;109.102:[C8H14-H]+;111.0806:[C7H8O+2H]+H+;115.054:[C9H9-2H]+;117.0685:[C9H9]+;119.0877:[C9H12-H]+;121.1007:[C9H12]+H+;123.0804:[C8H9O+H]+H+;130.0752:[C10H11-H]+;131.0856:[C10H11]+;133.1011:[C10H14-H]+;135.1169:[C10H14]+H+;143.0856:[C11H13-2H]+;145.1013:[C11H13]+;159.117:[C12H15]+;161.1318:[C12H17]+;163.1127:[C11H15O]+;173.132:[C13H17]+;201.163:[C15H20]+H+;202.1665:[C15H20+H]+H+ UHFFFAOYSA QZLDIWJZTTVYKZ 1087.506296917783 79.0215_146.9;79.054_193.9;81.0696_323.2;83.0869_323.2;91.0547_734.6;93.0695_323.2;95.0855_293.8;103.0529_155.7;105.0693_470.1;107.086_208.6;109.102_199.8;111.0806_675.8;115.054_173.4;117.0685_258.6;119.0877_138.1;121.1007_352.6;123.0804_117.5;130.0752_135.2;131.0856_293.8;133.1011_249.8;135.1169_185.1;143.0856_126.3;145.1013_617.0;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 29 59 623 623_CNP0363001 0.8967359067056201 0.9359289590285907 InChI=1S/C15H22O/c1-12-7-9-15(10-8-12)14(3)6-4-5-13(2)11-16/h5,7-10,14,16H,4,6,11H2,1-3H3 896.0;708.0;808.0;348.0;448.0;796.0;796.0;696.0;896.0;708.0;796.0;796.0;348.0;448.0;1672.0;896.0;796.0;348.0;448.0;1160.0;960.0;712.0;612.0;1572.0;696.0;360.0;460.0 2 79.054:[c]1[c][c][c][c][c]1;81.0696:[C]([C][C])=C([C])[C];83.0869:[C]([C][C])=C([C])[C];91.0547:[c]1[c]c([C])[c][c][c]1;93.0695:[c]1[c]c([C])[c][c][c]1;95.0855:[C]([C][C][C][C])=[C][C];103.0529:[c]1[c][c][c][c]c1[C][C];105.0693:[c]1[c][c][c][c]c1[C][C];107.086:[c]1[c][c][c][c]c1[C][C];109.102:[C]([C][C][C][C])=C([C])[C];111.0806:[C]([C][C][C][C])=[C][C][O];117.0685:[c]1[c][c][c][c]c1[C]([C])[C];119.0877:[c]1[c]c([C])[c][c]c1[C][C];121.1007:[c]1[c]c([C])[c][c]c1[C][C];123.0804:[C]([C][C][C]([C])[c])=[C][C][O];130.0752:[C]([C])[C]([C])c1[c][c][c][c][c]1;131.0856:[C]([C])[C]([C])c1[c][c][c][c][c]1;133.1011:[c]1[c]c([C])[c][c]c1[C]([C])[C];135.1169:[c]1[c]c([C])[c][c]c1[C]([C])[C];143.0856:[C][C][C][C]([C])c1[c][c][c][c][c]1;145.1013:[C][C][C][C]([C])c1[c][c][c][c][c]1;159.117:[C][C][C][C]([C])c1[c][c]c([C])[c][c]1;161.1318:[C][C][C][C]([C])c1[c][c]c([C])[c][c]1;163.1127:[C]([C][C][C]([C])c([c])[c][c])=[C][C][O];173.132:[C]([C][C][C]c1[c][c]c([C])[c][c]1)=[C][C];201.163:[C]([C][C][C]([C])c1[c][c]c([C])[c][c]1)=C([C])[C];202.1665:[C]([C][C][C]([C])c1[c][c]c([C])[c][c]1)=C([C])[C] 218.167065324 CNP0140798 C15H22O 79.054:[C6H4+2H]+H+;81.0696:[C6H9]+;83.0869:[C6H9+H]+H+;91.0547:[C7H7]+;93.0695:[C7H7+H]+H+;95.0855:[C7H12-H]+;103.0529:[C8H8-H]+;105.0693:[C8H8]+H+;107.086:[C8H8+2H]+H+;109.102:[C8H13]+;111.0806:[C7H12O-H]+;117.0685:[C9H10-H]+;119.0877:[C9H11]+;121.1007:[C9H11+H]+H+;123.0804:[C8H12O-H]+;130.0752:[C10H12-2H]+;131.0856:[C10H12-H]+;133.1011:[C10H13]+;135.1169:[C10H13+H]+H+;143.0856:[C11H13-2H]+;145.1013:[C11H13]+;159.117:[C12H16-H]+;161.1318:[C12H16]+H+;163.1127:[C11H15O]+;173.132:[C13H16]+H+;201.163:[C15H20]+H+;202.1665:[C15H20+H]+H+ UHFFFAOYSA FXCIQPDJVYFUQG 1048.3697664591198 79.054_193.9;81.0696_323.2;83.0869_323.2;91.0547_734.6;93.0695_323.2;95.0855_293.8;103.0529_155.7;105.0693_470.1;107.086_208.6;109.102_199.8;111.0806_675.8;117.0685_258.6;119.0877_138.1;121.1007_352.6;123.0804_117.5;130.0752_135.2;131.0856_293.8;133.1011_249.8;135.1169_185.1;143.0856_126.3;145.1013_617.0;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 27 59 623 623_CNP0140798 0.8751261639183185 0.9165845934428772 InChI=1S/C15H22O/c16-12-11-15(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1,3-4,7-8,14-16H,2,5-6,9-12H2 448.0;348.0;696.0;896.0;796.0;796.0;696.0;896.0;796.0;1244.0;908.0;708.0;808.0;908.0;1572.0;1244.0;1044.0;1044.0;1144.0;1572.0;1244.0;1144.0;1044.0;1044.0;1144.0;696.0;348.0;360.0;460.0 2 79.054:[c]1[c][c][c][c][c]1;83.0869:[C]1[C][C][C][C][C]1;91.0547:[c]1[c][c][c]c([c]1)[C];93.0695:[c]1[c][c][c]c([c]1)[C];95.0855:[C]1[C][C][C][C]([C]1)[C];103.0529:[c]1[c][c][c]c([c]1)[C][C];105.0693:[c]1[c][c][c]c([c]1)[C][C];107.086:[c]1[c][c][c]c([c]1)[C][C];109.102:[C]1[C][C][C][C]([C]1)[C][C];111.0806:[C]([C])[C]([C])[C][C][C][O];115.054:[c]1[c][c][c]c([c]1)[C][C][C];117.0685:[c]1[c][c][c]c([c]1)[C][C][C];119.0877:[c]1[c][c][c]c([c]1)[C][C][C];121.1007:[C]1[C][C][C][C]([C]1)[C][C][C];123.0804:[c]([c])c([c][c])[C][C][C][O];128.0624:[c]1[c][c][c]c([c]1)[C]([C])[C][C];130.0752:[c]1[c][c][c]c([c]1)[C]([C])[C][C];131.0856:[c]1[c][c][c]c([c]1)[C][C][C][C];133.1011:[c]1[c][c][c]c([c]1)[C][C][C][C];135.1169:[C]1[C][C][C][C]([C]1)[C][c][c][c];142.0793:[c]1[c][c][c]c([c]1)[C]([C])[C][C][C];143.0856:[c]1[c][c][c]c([c]1)[C]([C])[C][C][C];145.1013:[c]1[c][c][c]c([c]1)[C][C]([C][C])[C];159.117:[c]1[c][c][c]c([c]1)[C][C]([C][C])[C][C];161.1318:[c]1[c][c][c]c([c]1)[C][C]([C][C])[C][C];163.1127:[c]1[c][c][c]c([c]1)[C]([C][C][O])[C][C];173.132:[c]1[c][c][c]c([c]1)[C][C]2[C][C][C][C][C]2;201.163:[c]1[c][c][c]c([c]1)[C]([C][C])[C]2[C][C][C][C][C]2;202.1665:[c]1[c][c][c]c([c]1)[C]([C][C])[C]2[C][C][C][C][C]2 218.167065324 CNP0146439 C15H22O 79.054:[C6H5+H]+H+;83.0869:[C6H11]+;91.0547:[C7H6]+H+;93.0695:[C7H6+2H]+H+;95.0855:[C7H12-H]+;103.0529:[C8H8-H]+;105.0693:[C8H8]+H+;107.086:[C8H8+2H]+H+;109.102:[C8H14-H]+;111.0806:[C7H13O-2H]+;115.054:[C9H9-2H]+;117.0685:[C9H9]+;119.0877:[C9H9+H]+H+;121.1007:[C9H15-2H]+;123.0804:[C8H10O]+H+;128.0624:[C10H10-2H]+;130.0752:[C10H10]+;131.0856:[C10H11]+;133.1011:[C10H11+H]+H+;135.1169:[C10H14]+H+;142.0793:[C11H12-2H]+;143.0856:[C11H12-H]+;145.1013:[C11H13]+;159.117:[C12H15]+;161.1318:[C12H15+H]+H+;163.1127:[C11H14O]+H+;173.132:[C13H17]+;201.163:[C15H20]+H+;202.1665:[C15H20+H]+H+ UHFFFAOYSA MNJCZFNXBRBSDH 1026.701403881213 79.054_193.9;83.0869_323.2;91.0547_734.6;93.0695_323.2;95.0855_293.8;103.0529_155.7;105.0693_470.1;107.086_208.6;109.102_199.8;111.0806_675.8;115.054_173.4;117.0685_258.6;119.0877_138.1;121.1007_352.6;123.0804_117.5;128.0624_352.6;130.0752_135.2;131.0856_293.8;133.1011_249.8;135.1169_185.1;142.0793_132.2;143.0856_126.3;145.1013_617.0;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 29 59 623 623_CNP0146439 0.8595928716478646 0.9069029862211452 InChI=1S/C15H22O/c1-12(2)5-4-6-13(3)15-9-7-14(11-16)8-10-15/h5,7-10,13,16H,4,6,11H2,1-3H3 1772.0;896.0;1572.0;348.0;808.0;1572.0;796.0;696.0;796.0;1572.0;1572.0;1672.0;896.0;696.0;796.0;1572.0;896.0;796.0;696.0;796.0;1324.0;1160.0;908.0;708.0;972.0;1172.0;348.0;796.0;360.0;460.0 2 79.0215:[c]([c][c][C][O])[c];79.054:[c]1[c][c][c][c][c]1;81.0696:[C]([C])[C]([C])[c][c];83.0869:[C]([C][C])=C([C])[C];91.0547:[c]1[c]c([c][c][c]1)[C];93.0695:[c]([c])c([c])[C]([C])[C];95.0855:[C]([C][C][C][C])=[C][C];103.0529:[c]1[c][c][c][c]c1[C][C];105.0693:[c]1[c][c][c][c]c1[C][C];107.086:[C]([C])[C]([C])c([c])[c][c];109.102:[C]([C][C][C]([C])[c])=[C][C];111.0806:[c]([c][c][C][O])[c][C][C];115.054:[c]1[c][c][c][c]c1[C]([C])[C];117.0685:[c]1[c][c][c][c]c1[C]([C])[C];119.0877:[c]1[c][c][c][c]c1[C]([C])[C];121.1007:[C]([C])[C]([C])c([c][c])[c][c];123.0804:[c]1[c]c([c][c]c1[C])[C][O];130.0752:[C]([C])[C]([C])c1[c][c][c][c][c]1;131.0856:[C]([C])[C]([C])c1[c][c][c][c][c]1;133.1011:[C]([C])[C]([C])c1[c][c][c][c][c]1;135.1169:[C]([C][C][C]([C])[c][c])=C([C])[C];142.0793:[C][C][C][C]([C])c1[c][c][c][c][c]1;143.0856:[C]([C])[C]([C])c1[c][c]c([c][c]1)[C];145.1013:[C]([C])[C]([C])c1[c][c]c([c][c]1)[C];159.117:[C][C][C][C]([C])c1[c][c]c([c][c]1)[C];161.1318:[C][C][C][C]([C])c1[c][c]c([c][c]1)[C];163.1127:[C]([C])[C]([C])c1[c][c]c([c][c]1)[C][O];173.132:[C]([C][C][C]([C])c1[c][c][c][c][c]1)=[C][C];201.163:[C]([C][C][C]([C])c1[c][c]c([c][c]1)[C])=C([C])[C];202.1665:[C]([C][C][C]([C])c1[c][c]c([c][c]1)[C])=C([C])[C] 218.167065324 CNP0128456 C15H22O 79.0215:[C5H5O-2H]+;79.054:[C6H4+2H]+H+;81.0696:[C6H9]+;83.0869:[C6H11]+;91.0547:[C7H5+H]+H+;93.0695:[C7H9]+;95.0855:[C7H12-H]+;103.0529:[C8H7]+;105.0693:[C8H7+H]+H+;107.086:[C8H11]+;109.102:[C8H12]+H+;111.0806:[C7H9O+H]+H+;115.054:[C9H9-2H]+;117.0685:[C9H9]+;119.0877:[C9H9+H]+H+;121.1007:[C9H12]+H+;123.0804:[C8H8O+2H]+H+;130.0752:[C10H11-H]+;131.0856:[C10H11]+;133.1011:[C10H11+H]+H+;135.1169:[C10H16-H]+;142.0793:[C11H12-2H]+;143.0856:[C11H13-2H]+;145.1013:[C11H13]+;159.117:[C12H14]+H+;161.1318:[C12H14+2H]+H+;163.1127:[C11H15O]+;173.132:[C13H15+H]+H+;201.163:[C15H20]+H+;202.1665:[C15H20+H]+H+ UHFFFAOYSA FVVUIXKKLJOYDU 1015.8566659295944 79.0215_146.9;79.054_193.9;81.0696_323.2;83.0869_323.2;91.0547_734.6;93.0695_323.2;95.0855_293.8;103.0529_155.7;105.0693_470.1;107.086_208.6;109.102_199.8;111.0806_675.8;115.054_173.4;117.0685_258.6;119.0877_138.1;121.1007_352.6;123.0804_117.5;130.0752_135.2;131.0856_293.8;133.1011_249.8;135.1169_185.1;142.0793_132.2;143.0856_126.3;145.1013_617.0;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 30 59 623 623_CNP0128456 0.8518199832845467 0.9041184219437176 InChI=1S/C15H22O/c1-10-5-6-12-9-13(15(3,4)16)7-8-14(12)11(10)2/h5-6,13,16H,7-9H2,1-4H3 1324.0;1156.0;1056.0;1144.0;1572.0;1156.0;796.0;696.0;1572.0;1772.0;1672.0;1244.0;796.0;696.0;1572.0;1572.0;1144.0;796.0;696.0;1672.0;896.0;796.0;696.0;348.0;448.0;1324.0;1056.0;360.0;460.0 2 79.054:[c][c]c([C])[c][C];81.0696:[C]([C])([C])[C]([C])[C];83.0869:[C]([C])([C])[C]([C])[C];91.0547:[c]1[c][c]c([C])[c][c]1;93.0695:c([C])([c])c([C])[c][C];95.0855:[C][C][C]([C])[C]([C])[C];103.0529:[c]1[c]c([C])c([C])[c][c]1;105.0693:[c]1[c]c([C])c([C])[c][c]1;107.086:[c][c]c([C])c([C])[c][C];109.102:[C]1[C][C][C][c]c1[c][C];111.0806:[c][C][C]([C])C([C])([C])[O];115.054:[c]1[c][c]c([C])c([C][C])[c]1;117.0685:[c]1[c]c([C])c([C])c([C])[c]1;119.0877:[c]1[c]c([C])c([C])c([C])[c]1;121.1007:[c][c]c([C])c([C])[c][C][C];123.0804:[C]1[C][C]([C][c][c]1)[C]([C])[O];130.0752:[c]1[c][c]c([C])c([C][C])c1[C];131.0856:[c]1[c]c([C])c([C])c([C])c1[C];133.1011:[c]1[c]c([C])c([C])c([C])c1[C];135.1169:[C]1[C][C][C][c]c1c([C])[c][C];142.0793:[c]1[c][c]c([C])c2[C][C][C][C]c12;143.0856:[c]1[c][c]c([C])c2[C][C][C][C]c12;145.1013:[c]1[c][c]c([C])c2[C][C][C][C]c12;159.117:[c]1[c]c([C])c([C])c2[C][C][C][C]c12;161.1318:[c]1[c]c([C])c([C])c2[C][C][C][C]c12;163.1127:[c]([c])c1[C][C]([C][C][c]1)C([C])([C])[O];173.132:[c]1[c]c([C])c([C])[c]c1[C][C][C]([C])[C];201.163:[c]1[c]c([C])c([C])c2[C][C][C]([C]c12)[C]([C])[C];202.1665:[c]1[c]c([C])c([C])c2[C][C][C]([C]c12)[C]([C])[C] 218.167065324 CNP0289098 C15H22O 79.054:[C6H8-H]+;81.0696:[C6H10-H]+;83.0869:[C6H10]+H+;91.0547:[C7H5+H]+H+;93.0695:[C7H9]+;95.0855:[C7H12-H]+;103.0529:[C8H8-H]+;105.0693:[C8H8]+H+;107.086:[C8H10]+H+;109.102:[C8H10+2H]+H+;111.0806:[C7H12O-H]+;115.054:[C9H9-2H]+;117.0685:[C9H10-H]+;119.0877:[C9H10]+H+;121.1007:[C9H12]+H+;123.0804:[C8H11O]+;130.0752:[C10H11-H]+;131.0856:[C10H12-H]+;133.1011:[C10H12]+H+;135.1169:[C10H13+H]+H+;142.0793:[C11H12-2H]+;143.0856:[C11H12-H]+;145.1013:[C11H12]+H+;159.117:[C12H15]+;161.1318:[C12H15+H]+H+;163.1127:[C11H16O-H]+;173.132:[C13H16]+H+;201.163:[C15H20]+H+;202.1665:[C15H20+H]+H+ UHFFFAOYSA PVLXCCNONOJBBX 1012.7375691508742 79.054_193.9;81.0696_323.2;83.0869_323.2;91.0547_734.6;93.0695_323.2;95.0855_293.8;103.0529_155.7;105.0693_470.1;107.086_208.6;109.102_199.8;111.0806_675.8;115.054_173.4;117.0685_258.6;119.0877_138.1;121.1007_352.6;123.0804_117.5;130.0752_135.2;131.0856_293.8;133.1011_249.8;135.1169_185.1;142.0793_132.2;143.0856_126.3;145.1013_617.0;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 29 59 623 623_CNP0289098 0.8463184684431707 0.9032278108373636 InChI=1S/C15H22O/c1-11(2)9-15(16)10-13(4)14-7-5-12(3)6-8-14/h5-8,13,15-16H,1,9-10H2,2-4H3 896.0;708.0;808.0;348.0;448.0;1672.0;796.0;696.0;896.0;708.0;796.0;796.0;348.0;448.0;1572.0;348.0;448.0;908.0;708.0;708.0;808.0;348.0;1584.0;360.0;460.0 2 79.054:[c]1[c][c][c][c][c]1;81.0696:C(=[C])([C])[C][C][C];83.0869:C(=[C])([C])[C][C][C];91.0547:[c]1[c]c([C])[c][c][c]1;93.0695:[c]1[c]c([C])[c][c][c]1;95.0855:[c]([c])c([c])[C]([C])[C];103.0529:[c]1[c][c][c][c]c1[C][C];105.0693:[c]1[c][c][c][c]c1[C][C];107.086:[c]1[c][c][c][c]c1[C][C];109.102:C(=[C])([C])[C][C][C][C][C];111.0806:[C](=[C])[C][C]([C][C][C])[O];117.0685:[c]1[c][c][c][c]c1[C]([C])[C];119.0877:[c]1[c]c([C])[c][c]c1[C][C];121.1007:[c]1[c]c([C])[c][c]c1[C][C];123.0804:[c]([c])c([c])[C]([C])[C][C][O];133.1011:[c]1[c]c([C])[c][c]c1[C]([C])[C];135.1169:[c]1[c]c([C])[c][c]c1[C]([C])[C];143.0856:[c]1[c]c([C])[c][c]c1[C]([C])[C][C];145.1013:[c]1[c]c([C])[c][c]c1[C]([C])[C][C];159.117:[c]1[c]c([C])[c][c]c1[C]([C])[C][C][C];161.1318:[c]1[c]c([C])[c][c]c1[C]([C])[C][C][C];163.1127:[c]1[c]c([C])[c][c]c1[C]([C])[C][C][O];173.132:[c]([c])c([c][c])[C]([C])[C][C][C]C(=[C])[C];201.163:[c]1[c]c([C])[c][c]c1[C]([C])[C][C][C]C(=[C])[C];202.1665:[c]1[c]c([C])[c][c]c1[C]([C])[C][C][C]C(=[C])[C] 218.167065324 CNP0122562 C15H22O 79.054:[C6H4+2H]+H+;81.0696:[C6H9]+;83.0869:[C6H9+H]+H+;91.0547:[C7H7]+;93.0695:[C7H7+H]+H+;95.0855:[C7H9+H]+H+;103.0529:[C8H8-H]+;105.0693:[C8H8]+H+;107.086:[C8H8+2H]+H+;109.102:[C8H13]+;111.0806:[C7H12O-H]+;117.0685:[C9H10-H]+;119.0877:[C9H11]+;121.1007:[C9H11+H]+H+;123.0804:[C8H11O]+;133.1011:[C10H13]+;135.1169:[C10H13+H]+H+;143.0856:[C11H13-2H]+;145.1013:[C11H13]+;159.117:[C12H15]+;161.1318:[C12H15+H]+H+;163.1127:[C11H15O]+;173.132:[C13H17]+;201.163:[C15H20]+H+;202.1665:[C15H20+H]+H+ UHFFFAOYSA MUXJDCRAAKAIMK 1011.7399616417068 79.054_193.9;81.0696_323.2;83.0869_323.2;91.0547_734.6;93.0695_323.2;95.0855_293.8;103.0529_155.7;105.0693_470.1;107.086_208.6;109.102_199.8;111.0806_675.8;117.0685_258.6;119.0877_138.1;121.1007_352.6;123.0804_117.5;133.1011_249.8;135.1169_185.1;143.0856_126.3;145.1013_617.0;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 25 59 623 623_CNP0122562 0.85460274974023 0.902081916147352 InChI=1S/C15H22O/c1-10-5-6-11(2)14-9-12(15(3,4)16)7-8-13(10)14/h5-6,12,16H,7-9H2,1-4H3 1324.0;1156.0;1056.0;1144.0;1572.0;1156.0;796.0;696.0;1572.0;1772.0;1672.0;1244.0;796.0;696.0;1584.0;1572.0;1144.0;796.0;696.0;1672.0;896.0;796.0;696.0;348.0;448.0;1572.0;1056.0;360.0;460.0 2 79.054:[c]([c][c][C])[c][C];81.0696:[C]([C])([C])[C]([C])[C];83.0869:[C]([C])([C])[C]([C])[C];91.0547:[c]1[c][c][c][c]c1[C];93.0695:[c][c]c([C])[c][C][C];95.0855:[C][C][C]([C])[C]([C])[C];103.0529:[c]1[c]c([C])[c][c]c1[C];105.0693:[c]1[c]c([C])[c][c]c1[C];107.086:[C]1[C][C][C][c]c1[c][C];109.102:[C]1[C][C][C][c]c1[c][C];111.0806:[C]([C][C]C([C])([C])[O])[c];115.054:[c]1[c][c]c([C][C])[c]c1[C];117.0685:[c]1[c]c([C])c([C])[c]c1[C];119.0877:[c]1[c]c([C])c([C])[c]c1[C];121.1007:[C]1[C][C]([C][c][c]1)[C]([C])[C];123.0804:[C]1[C][C]([C][c][c]1)[C]([C])[O];130.0752:[c]1[c][c]c([C][C])c([C])c1[C];131.0856:[c]1[c]c([C])c([C])c([C])c1[C];133.1011:[c]1[c]c([C])c([C])c([C])c1[C];135.1169:[C]1[C][C][C]c([c][C])c1[c][C];142.0793:[c]1[c][c]c2[C][C][C][C]c2c1[C];143.0856:[c]1[c][c]c2[C][C][C][C]c2c1[C];145.1013:[c]1[c][c]c2[C][C][C][C]c2c1[C];159.117:[c]1[c]c([C])c2[C][C][C][C]c2c1[C];161.1318:[c]1[c]c([C])c2[C][C][C][C]c2c1[C];163.1127:[C]1[C][C]([C]c([c][c])[c]1)C([C])([C])[O];173.132:[c]1[c]c([C])[c]c([C][C][C]([C])[C])c1[C];201.163:[c]1[c]c([C])c2[C][C][C]([C]c2c1[C])[C]([C])[C];202.1665:[c]1[c]c([C])c2[C][C][C]([C]c2c1[C])[C]([C])[C] 218.167065324 CNP0120326 C15H22O 79.054:[C6H8-H]+;81.0696:[C6H10-H]+;83.0869:[C6H10]+H+;91.0547:[C7H5+H]+H+;93.0695:[C7H9]+;95.0855:[C7H12-H]+;103.0529:[C8H8-H]+;105.0693:[C8H8]+H+;107.086:[C8H10]+H+;109.102:[C8H10+2H]+H+;111.0806:[C7H12O-H]+;115.054:[C9H9-2H]+;117.0685:[C9H10-H]+;119.0877:[C9H10]+H+;121.1007:[C9H12]+H+;123.0804:[C8H11O]+;130.0752:[C10H11-H]+;131.0856:[C10H12-H]+;133.1011:[C10H12]+H+;135.1169:[C10H13+H]+H+;142.0793:[C11H12-2H]+;143.0856:[C11H12-H]+;145.1013:[C11H12]+H+;159.117:[C12H15]+;161.1318:[C12H15+H]+H+;163.1127:[C11H15O]+;173.132:[C13H16]+H+;201.163:[C15H20]+H+;202.1665:[C15H20+H]+H+ UHFFFAOYSA AFBBWQXTLZVDEE 1010.4564012422068 79.054_193.9;81.0696_323.2;83.0869_323.2;91.0547_734.6;93.0695_323.2;95.0855_293.8;103.0529_155.7;105.0693_470.1;107.086_208.6;109.102_199.8;111.0806_675.8;115.054_173.4;117.0685_258.6;119.0877_138.1;121.1007_352.6;123.0804_117.5;130.0752_135.2;131.0856_293.8;133.1011_249.8;135.1169_185.1;142.0793_132.2;143.0856_126.3;145.1013_617.0;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 29 59 623 623_CNP0120326 0.8452635123188263 0.9018780911265216 InChI=1S/C15H22O/c1-10-5-6-12-7-8-13(15(3,4)16)9-14(12)11(10)2/h5-6,13,16H,7-9H2,1-4H3 1324.0;1156.0;1056.0;1144.0;1572.0;1156.0;796.0;696.0;1572.0;1772.0;2020.0;1244.0;796.0;696.0;1584.0;1572.0;1144.0;796.0;696.0;1672.0;896.0;796.0;696.0;348.0;448.0;1324.0;1056.0;360.0;460.0 2 79.054:[c][c]c([C])[c][C];81.0696:[C]([C])([C])[C]([C])[C];83.0869:[C]([C])([C])[C]([C])[C];91.0547:[c]1[c][c]c([C])[c][c]1;93.0695:[C]1[C]c([c])[c][C][C]1;95.0855:[C]([C])[C]([C])[C]([C])[C];103.0529:[c]1[c]c([C])c([C])[c][c]1;105.0693:[c]1[c]c([C])c([C])[c][c]1;107.086:[C]1[C][c]c([C][C]1)[c][C];109.102:[C]1[C][c]c([C][C]1)[c][C];111.0806:[C]([C])([C][c])C([C])([C])[O];115.054:[c]1[c][c]c([C])[c]c1[C][C];117.0685:[c]1[c]c([C])c([C])[c]c1[C];119.0877:[c]1[c]c([C])c([C])[c]c1[C];121.1007:[C]1[C][c][c][C][C]1[C]([C])[C];123.0804:[C]1[C][c][c][C][C]1[C]([C])[O];130.0752:[c]1[c][c]c([C])c([C])c1[C][C];131.0856:[c]1[c]c([C])c([C])c([C])c1[C];133.1011:[c]1[c]c([C])c([C])c([C])c1[C];135.1169:[C]1[C][c]c([C][C]1)c([C])[c][C];142.0793:[c]1[c][c]c([C])c2[C][C][C][C]c12;143.0856:[c]1[c][c]c([C])c2[C][C][C][C]c12;145.1013:[c]1[c][c]c([C])c2[C][C][C][C]c12;159.117:[c]1[c]c([C])c([C])c2[C][C][C][C]c12;161.1318:[c]1[c]c([C])c([C])c2[C][C][C][C]c12;163.1127:[c]([c])c1[C][C][C]([C][c]1)C([C])([C])[O];173.132:[c]1[c]c([C])c([C])c([C][C][C]([C])[C])[c]1;201.163:[c]1[c]c([C])c([C])c2[C][C]([C][C]c12)[C]([C])[C];202.1665:[c]1[c]c([C])c([C])c2[C][C]([C][C]c12)[C]([C])[C] 218.167065324 CNP0325524 C15H22O 79.054:[C6H8-H]+;81.0696:[C6H10-H]+;83.0869:[C6H10]+H+;91.0547:[C7H5+H]+H+;93.0695:[C7H8]+H+;95.0855:[C7H12-H]+;103.0529:[C8H8-H]+;105.0693:[C8H8]+H+;107.086:[C8H10]+H+;109.102:[C8H10+2H]+H+;111.0806:[C7H12O-H]+;115.054:[C9H9-2H]+;117.0685:[C9H10-H]+;119.0877:[C9H10]+H+;121.1007:[C9H12]+H+;123.0804:[C8H11O]+;130.0752:[C10H11-H]+;131.0856:[C10H12-H]+;133.1011:[C10H12]+H+;135.1169:[C10H13+H]+H+;142.0793:[C11H12-2H]+;143.0856:[C11H12-H]+;145.1013:[C11H12]+H+;159.117:[C12H15]+;161.1318:[C12H15+H]+H+;163.1127:[C11H16O-H]+;173.132:[C13H16]+H+;201.163:[C15H20]+H+;202.1665:[C15H20+H]+H+ UHFFFAOYSA MXWNBEGGJOONGS 1010.2280890530976 79.054_193.9;81.0696_323.2;83.0869_323.2;91.0547_734.6;93.0695_323.2;95.0855_293.8;103.0529_155.7;105.0693_470.1;107.086_208.6;109.102_199.8;111.0806_675.8;115.054_173.4;117.0685_258.6;119.0877_138.1;121.1007_352.6;123.0804_117.5;130.0752_135.2;131.0856_293.8;133.1011_249.8;135.1169_185.1;142.0793_132.2;143.0856_126.3;145.1013_617.0;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 29 59 623 623_CNP0325524 0.8453380027762118 0.8983952291172842 InChI=1S/C15H22O/c1-2-3-4-5-6-7-8-10-14-11-9-12-15(16)13-14/h4-5,9,11-13,16H,2-3,6-8,10H2,1H3 1672.0;1572.0;796.0;348.0;808.0;1572.0;796.0;708.0;808.0;1572.0;796.0;1572.0;908.0;708.0;808.0;1572.0;448.0;808.0;708.0;808.0;1572.0;1172.0;1072.0;972.0;808.0;1572.0;612.0;808.0;360.0;460.0 2 79.0215:[c]([c][c][c][O])[c];79.054:[C]([C])c([c][c])[c];81.0696:[C]([C])[C]=[C][C][C];83.0869:[C]([C])[C][C]=[C][C];91.0547:[c]1[c][c][c][c]c1[C];93.0695:[C]([C])[C]c([c][c])[c];95.0855:[C]([C])[C]=[C][C][C][C];103.0529:[C]([C])c1[c][c][c][c][c]1;105.0693:[C]([C])c1[c][c][c][c][c]1;107.086:[C](=[C])[C][C][C][C][c][c];109.102:[C]([C])[C]=[C][C][C][C][C];111.0806:[C]([C])[C][C][c][c][c][O];115.054:[C]([C])[C]c1[c][c][c][c][c]1;117.0685:[C]([C])[C]c1[c][c][c][c][c]1;119.0877:[C]([C])[C]c1[c][c][c][c][c]1;121.1007:[C]([C])=[C][C][C][C][C][c][c];123.0804:[C]([C])c1[c][c][c]c([c]1)[O];130.0752:[C]([C])[C][C]c1[c][c][c][c][c]1;131.0856:[C]([C])[C][C]c1[c][c][c][c][c]1;133.1011:[C]([C])[C][C]c1[c][c][c][c][c]1;135.1169:[C]([C])[C]=[C][C][C][C][C][c][c];142.0793:[C]([C])[C][C][C]c1[c][c][c][c][c]1;143.0856:[C]([C])[C][C][C]c1[c][c][c][c][c]1;145.1013:[C]([C])[C][C][C]c1[c][c][c][c][c]1;159.117:[C](=[C])[C][C][C][C]c1[c][c][c][c][c]1;161.1318:[C]([C])[C]=[C][C][C][C][C]c([c][c])[c];163.1127:[C]([C])[C][C][C]c1[c][c][c]c([c]1)[O];173.132:[C]([C])=[C][C][C][C][C]c1[c][c][c][c][c]1;201.163:[C]([C])[C][C]=[C][C][C][C][C]c1[c][c][c][c][c]1;202.1665:[C]([C])[C][C]=[C][C][C][C][C]c1[c][c][c][c][c]1 218.167065324 CNP0426953 C15H22O 79.0215:[C5H4O-H]+;79.054:[C6H7]+;81.0696:[C6H10-H]+;83.0869:[C6H11]+;91.0547:[C7H5+H]+H+;93.0695:[C7H9]+;95.0855:[C7H12-H]+;103.0529:[C8H7]+;105.0693:[C8H7+H]+H+;107.086:[C8H11]+;109.102:[C8H14-H]+;111.0806:[C7H10O]+H+;115.054:[C9H9-2H]+;117.0685:[C9H9]+;119.0877:[C9H9+H]+H+;121.1007:[C9H13]+;123.0804:[C8H9O+H]+H+;130.0752:[C10H11-H]+;131.0856:[C10H11]+;133.1011:[C10H11+H]+H+;135.1169:[C10H15]+;142.0793:[C11H12-2H]+;143.0856:[C11H12-H]+;145.1013:[C11H12]+H+;159.117:[C12H13+H]+H+;161.1318:[C12H17]+;163.1127:[C11H14O]+H+;173.132:[C13H15+H]+H+;201.163:[C15H20]+H+;202.1665:[C15H20+H]+H+ UHFFFAOYSA ACGPFWZDANXQSU 1006.3268023197292 79.0215_146.9;79.054_193.9;81.0696_323.2;83.0869_323.2;91.0547_734.6;93.0695_323.2;95.0855_293.8;103.0529_155.7;105.0693_470.1;107.086_208.6;109.102_199.8;111.0806_675.8;115.054_173.4;117.0685_258.6;119.0877_138.1;121.1007_352.6;123.0804_117.5;130.0752_135.2;131.0856_293.8;133.1011_249.8;135.1169_185.1;142.0793_132.2;143.0856_126.3;145.1013_617.0;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 30 59 623 623_CNP0426953 0.8521036121416905 0.8967599659584444 InChI=1S/C15H22O/c1-11(2)15(16)10-7-13(4)14-8-5-12(3)6-9-14/h5-6,8-9,13,15-16H,1,7,10H2,2-4H3 896.0;708.0;808.0;348.0;448.0;1572.0;796.0;696.0;896.0;708.0;796.0;796.0;348.0;448.0;1672.0;896.0;796.0;348.0;448.0;1784.0;708.0;808.0;696.0;1584.0;360.0;460.0 2 79.054:[c]1[c][c][c][c][c]1;81.0696:[C]([C])[C]C(=[C])[C];83.0869:[C]([C])[C]C(=[C])[C];91.0547:[c]1[c]c([C])[c][c][c]1;93.0695:[c]1[c]c([C])[c][c][c]1;95.0855:[C][C][C]([C])c([c])[c];103.0529:[c]1[c][c][c][c]c1[C][C];105.0693:[c]1[c][c][c][c]c1[C][C];107.086:[c]1[c][c][c][c]c1[C][C];109.102:[C]([C][C][C])[C]C(=[C])[C];111.0806:[C]([C][C][C])[C]([C]=[C])[O];117.0685:[c]1[c][c][c][c]c1[C]([C])[C];119.0877:[c]1[c]c([C])[c][c]c1[C][C];121.1007:[c]1[c]c([C])[c][c]c1[C][C];123.0804:[C]([C][C]([C])[c])[C]([C]=[C])[O];130.0752:[c]1[c][c][c][c]c1[C]([C])[C][C];131.0856:[c]1[c][c][c][c]c1[C]([C])[C][C];133.1011:[c]1[c]c([C])[c][c]c1[C]([C])[C];135.1169:[c]1[c]c([C])[c][c]c1[C]([C])[C];145.1013:[C]([C][C]([C])c([c])[c])[C]C(=[C])[C];159.117:[c]1[c]c([C])[c][c]c1[C]([C])[C][C][C];161.1318:[c]1[c]c([C])[c][c]c1[C]([C])[C][C][C];163.1127:[c]1[c][c][c][c]c1[C]([C])[C][C][C][O];173.132:[c]([c])c([c][c])[C]([C])[C][C][C]C(=[C])[C];201.163:[c]1[c]c([C])[c][c]c1[C]([C])[C][C][C]C(=[C])[C];202.1665:[c]1[c]c([C])[c][c]c1[C]([C])[C][C][C]C(=[C])[C] 218.167065324 CNP0429082 C15H22O 79.054:[C6H4+2H]+H+;81.0696:[C6H9]+;83.0869:[C6H9+H]+H+;91.0547:[C7H7]+;93.0695:[C7H7+H]+H+;95.0855:[C7H10]+H+;103.0529:[C8H8-H]+;105.0693:[C8H8]+H+;107.086:[C8H8+2H]+H+;109.102:[C8H13]+;111.0806:[C7H12O-H]+;117.0685:[C9H10-H]+;119.0877:[C9H11]+;121.1007:[C9H11+H]+H+;123.0804:[C8H12O-H]+;130.0752:[C10H12-2H]+;131.0856:[C10H12-H]+;133.1011:[C10H13]+;135.1169:[C10H13+H]+H+;145.1013:[C11H15-2H]+;159.117:[C12H15]+;161.1318:[C12H15+H]+H+;163.1127:[C11H14O]+H+;173.132:[C13H17]+;201.163:[C15H20]+H+;202.1665:[C15H20+H]+H+ UHFFFAOYSA GGJSLMNHHMITIH 1004.495081611235 79.054_193.9;81.0696_323.2;83.0869_323.2;91.0547_734.6;93.0695_323.2;95.0855_293.8;103.0529_155.7;105.0693_470.1;107.086_208.6;109.102_199.8;111.0806_675.8;117.0685_258.6;119.0877_138.1;121.1007_352.6;123.0804_117.5;130.0752_135.2;131.0856_293.8;133.1011_249.8;135.1169_185.1;145.1013_617.0;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 26 59 623 623_CNP0429082 0.8542313595930291 0.8918744295814663 InChI=1S/C15H22O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16/h3-10,15H,2,11-14H2,1H3 696.0;348.0;448.0;796.0;696.0;612.0;796.0;696.0;348.0;448.0;348.0;796.0;696.0;612.0;712.0;896.0;796.0;348.0;448.0;796.0;796.0;348.0;348.0;796.0;843.0;743.0 2 79.054:[C](=[C])[C]=[C][C]=[C];81.0696:[C]([C])[C]=[C][C]=[C];83.0869:[C]([C])[C]=[C][C]=[C];91.0547:[C]([C])=[C][C]=[C][C]=[C];93.0695:[C]([C])=[C][C]=[C][C]=[C];95.0855:[C]([C])[C]=[C][C]=[C][C];103.0529:[C](=[C])[C]=[C][C]=[C][C]=[C];105.0693:[C](=[C])[C]=[C][C]=[C][C]=[C];107.086:[C]([C])[C]=[C][C]=[C][C]=[C];109.102:[C]([C])[C]=[C][C]=[C][C]=[C];111.0806:[C](=[C])[C][C][C][C][C]=O;117.0685:[C]([C])=[C][C]=[C][C]=[C][C]=[C];119.0877:[C]([C])=[C][C]=[C][C]=[C][C]=[C];121.1007:[C]([C])[C]=[C][C]=[C][C]=[C][C];123.0804:[C]([C])=[C][C][C][C][C][C]=O;130.0752:[C]([C])=[C][C]=[C][C]=[C][C]=[C][C];131.0856:[C]([C])=[C][C]=[C][C]=[C][C]=[C][C];133.1011:[C]([C])[C]=[C][C]=[C][C]=[C][C]=[C];135.1169:[C]([C])[C]=[C][C]=[C][C]=[C][C]=[C];145.1013:[C]([C])=[C][C]=[C][C]=[C][C]=[C][C][C];159.117:[C]([C])=[C][C]=[C][C]=[C][C]=[C][C][C][C];161.1318:[C]([C])[C]=[C][C]=[C][C]=[C][C]=[C][C][C];163.1127:[C](=[C])[C]=[C][C]=[C][C][C][C][C][C]=O;173.132:[C]([C])=[C][C]=[C][C]=[C][C]=[C][C][C][C][C];201.163:[C]([C])[C]=[C][C]=[C][C]=[C][C]=[C][C][C][C][C][C];202.1665:[C]([C])[C]=[C][C]=[C][C]=[C][C]=[C][C][C][C][C][C] 218.167065324 CNP0252351 C15H22O 79.054:[C6H6]+H+;81.0696:[C6H9]+;83.0869:[C6H9+H]+H+;91.0547:[C7H8-H]+;93.0695:[C7H8]+H+;95.0855:[C7H10]+H+;103.0529:[C8H8-H]+;105.0693:[C8H8]+H+;107.086:[C8H11]+;109.102:[C8H11+H]+H+;111.0806:[C7H11O]+;117.0685:[C9H10-H]+;119.0877:[C9H10]+H+;121.1007:[C9H12]+H+;123.0804:[C8H12O-H]+;130.0752:[C10H12-2H]+;131.0856:[C10H12-H]+;133.1011:[C10H13]+;135.1169:[C10H13+H]+H+;145.1013:[C11H14-H]+;159.117:[C12H16-H]+;161.1318:[C12H17]+;163.1127:[C11H15O]+;173.132:[C13H18-H]+;201.163:[C15H22-H]+;202.1665:[C15H22]+ UHFFFAOYSA ZSDGTOPNWLXOHV 999.022605755935 79.054_193.9;81.0696_323.2;83.0869_323.2;91.0547_734.6;93.0695_323.2;95.0855_293.8;103.0529_155.7;105.0693_470.1;107.086_208.6;109.102_199.8;111.0806_675.8;117.0685_258.6;119.0877_138.1;121.1007_352.6;123.0804_117.5;130.0752_135.2;131.0856_293.8;133.1011_249.8;135.1169_185.1;145.1013_617.0;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 26 59 623 623_CNP0252351 0.8694405683296756 0.8907828744037328 InChI=1S/C15H22O/c1-6-15(5,16)10-13-9-12(4)7-8-14(13)11(2)3/h6,9,16H,1-2,7-8,10H2,3-5H3 1044.0;960.0;1060.0;796.0;696.0;896.0;1244.0;796.0;696.0;896.0;1144.0;796.0;696.0;896.0;1044.0;896.0;796.0;348.0;448.0;1520.0;1156.0;708.0;808.0;696.0;708.0;360.0;460.0 2 79.054:C(=[C])([C])C([C])=[C];81.0696:[C]([C])[C]C(=[C])[C];83.0869:[C]([C])[C]C(=[C])[C];91.0547:[C]1[C]C([C])=[C][C]=[C]1;93.0695:[C]1[C]C([C])=[C][C]=[C]1;95.0855:[C]1[C]C([C])=[C][C]=[C]1;103.0529:C(=[C])([C])[C]=[C][C]=[C][C];105.0693:[C]1[C]C([C])=[C]C([C])=[C]1;107.086:[C]1[C]C([C])=[C]C([C])=[C]1;109.102:[C]1[C]C([C])=[C]C([C])=[C]1;111.0806:[C](=[C])C([C])([C][C]=[C])[O];117.0685:[C]1[C]C([C])=[C][C]=C1[C]=[C];119.0877:[C]1[C]C([C])=[C][C]=C1[C]=[C];121.1007:[C]1[C]C([C])=[C][C]=C1[C]=[C];123.0804:[C](=[C])C([C])([C][C]=[C][C])[O];130.0752:[C]1[C]C([C])=[C]C([C])=C1[C]=[C];131.0856:[C]1[C]C([C])=[C]C([C])=C1[C]=[C];133.1011:[C]1[C]C([C])=[C][C]=C1C(=[C])[C];135.1169:[C]1[C]C([C])=[C][C]=C1C(=[C])[C];143.0856:[C](=[C])[C]([C])[C]C([C])=[C]C(=[C])[C];145.1013:[C](=[C])[C]([C])[C][C]=C([C])C(=[C])[C];159.117:[C](=[C])[C]([C])[C]C=1[C]=C([C])[C][C][C]1;161.1318:[C](=[C])[C]([C])[C]C=1[C]=C([C])[C][C][C]1;163.1127:[C](=[C])C([C])([C]C=1[C]=[C][C][C][C]1)[O];173.132:[C]1[C]C([C])=[C]C([C][C][C])=C1C(=[C])[C];201.163:[C](=[C])[C]([C])[C]C=1[C]=C([C])[C][C]C1C(=[C])[C];202.1665:[C](=[C])[C]([C])[C]C=1[C]=C([C])[C][C]C1C(=[C])[C] 218.167065324 CNP0002464 C15H22O 79.054:[C6H7]+;81.0696:[C6H9]+;83.0869:[C6H9+H]+H+;91.0547:[C7H8-H]+;93.0695:[C7H8]+H+;95.0855:[C7H8+2H]+H+;103.0529:[C8H9-2H]+;105.0693:[C8H10-H]+;107.086:[C8H10]+H+;109.102:[C8H10+2H]+H+;111.0806:[C7H9O+H]+H+;117.0685:[C9H10-H]+;119.0877:[C9H10]+H+;121.1007:[C9H10+2H]+H+;123.0804:[C8H11O]+;130.0752:[C10H12-2H]+;131.0856:[C10H12-H]+;133.1011:[C10H13]+;135.1169:[C10H13+H]+H+;143.0856:[C11H13-2H]+;145.1013:[C11H14-H]+;159.117:[C12H15]+;161.1318:[C12H15+H]+H+;163.1127:[C11H14O]+H+;173.132:[C13H17]+;201.163:[C15H20]+H+;202.1665:[C15H20+H]+H+ UHFFFAOYSA ZIVKTIMZADKFSV 997.7999131191503 79.054_193.9;81.0696_323.2;83.0869_323.2;91.0547_734.6;93.0695_323.2;95.0855_293.8;103.0529_155.7;105.0693_470.1;107.086_208.6;109.102_199.8;111.0806_675.8;117.0685_258.6;119.0877_138.1;121.1007_352.6;123.0804_117.5;130.0752_135.2;131.0856_293.8;133.1011_249.8;135.1169_185.1;143.0856_126.3;145.1013_617.0;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 27 59 623 623_CNP0002464 0.876310789048697 0.8891844667105978 InChI=1S/C15H22O/c1-11(2)9-15(16)10-13(4)14-7-5-12(3)6-8-14/h5-9,13,15-16H,10H2,1-4H3 896.0;708.0;808.0;348.0;448.0;1672.0;796.0;696.0;896.0;708.0;796.0;796.0;348.0;448.0;1572.0;348.0;448.0;908.0;708.0;972.0;1172.0;348.0;1584.0;360.0;460.0 2 79.054:[c]1[c][c][c][c][c]1;81.0696:C([C])([C])=[C][C][C];83.0869:C([C])([C])=[C][C][C];91.0547:[c]1[c]c([C])[c][c][c]1;93.0695:[c]1[c]c([C])[c][c][c]1;95.0855:[c]([c])c([c])[C]([C])[C];103.0529:[c]1[c][c][c][c]c1[C][C];105.0693:[c]1[c][c][c][c]c1[C][C];107.086:[c]1[c][c][c][c]c1[C][C];109.102:C([C])([C])=[C][C][C][C][C];111.0806:[C]([C])=[C][C]([C][C][C])[O];117.0685:[c]1[c][c][c][c]c1[C]([C])[C];119.0877:[c]1[c]c([C])[c][c]c1[C][C];121.1007:[c]1[c]c([C])[c][c]c1[C][C];123.0804:[c]([c])c([c])[C]([C])[C][C][O];133.1011:[c]1[c]c([C])[c][c]c1[C]([C])[C];135.1169:[c]1[c]c([C])[c][c]c1[C]([C])[C];143.0856:[c]1[c]c([C])[c][c]c1[C]([C])[C][C];145.1013:[c]1[c]c([C])[c][c]c1[C]([C])[C][C];159.117:[c]1[c]c([C])[c][c]c1[C]([C])[C][C][C];161.1318:[c]1[c]c([C])[c][c]c1[C]([C])[C][C][C];163.1127:[c]1[c]c([C])[c][c]c1[C]([C])[C][C][O];173.132:[c]([c])c([c][c])[C]([C])[C][C][C]=C([C])[C];201.163:[c]1[c]c([C])[c][c]c1[C]([C])[C][C][C]=C([C])[C];202.1665:[c]1[c]c([C])[c][c]c1[C]([C])[C][C][C]=C([C])[C] 218.167065324 CNP0237572 C15H22O 79.054:[C6H4+2H]+H+;81.0696:[C6H9]+;83.0869:[C6H9+H]+H+;91.0547:[C7H7]+;93.0695:[C7H7+H]+H+;95.0855:[C7H9+H]+H+;103.0529:[C8H8-H]+;105.0693:[C8H8]+H+;107.086:[C8H8+2H]+H+;109.102:[C8H13]+;111.0806:[C7H12O-H]+;117.0685:[C9H10-H]+;119.0877:[C9H11]+;121.1007:[C9H11+H]+H+;123.0804:[C8H11O]+;133.1011:[C10H13]+;135.1169:[C10H13+H]+H+;143.0856:[C11H13-2H]+;145.1013:[C11H13]+;159.117:[C12H14]+H+;161.1318:[C12H14+2H]+H+;163.1127:[C11H15O]+;173.132:[C13H17]+;201.163:[C15H20]+H+;202.1665:[C15H20+H]+H+ UHFFFAOYSA NRBFEAZFHRHFFQ 996.0094756251576 79.054_193.9;81.0696_323.2;83.0869_323.2;91.0547_734.6;93.0695_323.2;95.0855_293.8;103.0529_155.7;105.0693_470.1;107.086_208.6;109.102_199.8;111.0806_675.8;117.0685_258.6;119.0877_138.1;121.1007_352.6;123.0804_117.5;133.1011_249.8;135.1169_185.1;143.0856_126.3;145.1013_617.0;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 25 59 623 623_CNP0237572 0.8510323064055572 0.8879247503968019 InChI=1S/C15H22O/c1-10-7-12-8-15(3,4)9-14(12)11(2)13(10)5-6-16/h7,16H,5-6,8-9H2,1-4H3 1572.0;1572.0;1572.0;1672.0;1324.0;1224.0;1044.0;1144.0;1224.0;1324.0;1224.0;1244.0;1044.0;1144.0;1224.0;1324.0;1256.0;1056.0;1044.0;1144.0;1224.0;1256.0;1156.0;1044.0;696.0;896.0;696.0;348.0;360.0;460.0 2 79.054:[c]1[C][C]([C])[C][c]1;81.0696:[c]([C])c([C])[c][C];83.0869:[c][C]C([C])([C])[C];91.0547:c1([c])[C][C]([C])[C][c]1;93.0695:[c]1[C]C([C])([C])[C][c]1;95.0855:[c]1[C]C([C])([C])[C][c]1;103.0529:c1([C])[c][c][c]c([C])[c]1;105.0693:c1([C])[c][c][c]c([C])[c]1;107.086:c1([c])[C]C([C])([C])[C][c]1;109.102:c1([c])[C]C([C])([C])[C][c]1;111.0806:[C]([C]c([c][C])[c][C])[O];115.054:c1([C])[c][c][c]c([C])c1[C];117.0685:c1([C])[c][c][c]c([C])c1[C];119.0877:c1([C])[c][c][c]c([C])c1[C];121.1007:[c]([C])c1[C]C([C])([C])[C][c]1;123.0804:[C]([C]c(c([C])[c])[c][C])[O];128.0624:[C][C]c1c([C])[c][c][c]c1[C];130.0752:[C][C]c1c([C])[c][c][c]c1[C];131.0856:c1([C])[c][c]c([C])c([C])c1[C];133.1011:c1([C])[c][c]c([C])c([C])c1[C];135.1169:[c]([C])c1[C]C([C])([C])[C]c1[c];142.0793:[C][C]c1c([C])[c][c]c([C])c1[C];143.0856:[C][C]c1c([C])[c][c]c([C])c1[C];145.1013:c1([C])[c]c([C])c([C])c([C])c1[C];159.117:[c]1[c]c2[C]C([C])([C])[C]c2c([C])[c]1;161.1318:[c]1[c]c2[C]C([C])([C])[C]c2c([C])[c]1;163.1127:[C]([C]c1c([C])[c][c]c([C])c1[C])[O];173.132:c1([C])[c]c2[C]C([C])([C])[C]c2c([C])[c]1;201.163:[C][C]c1c([C])[c]c2[C]C([C])([C])[C]c2c1[C];202.1665:[C][C]c1c([C])[c]c2[C]C([C])([C])[C]c2c1[C] 218.167065324 CNP0341839 C15H22O 79.054:[C6H7]+;81.0696:[C6H8]+H+;83.0869:[C6H10]+H+;91.0547:[C7H8-H]+;93.0695:[C7H10-H]+;95.0855:[C7H10]+H+;103.0529:[C8H7]+;105.0693:[C8H7+H]+H+;107.086:[C8H11]+;109.102:[C8H11+H]+H+;111.0806:[C7H11O]+;115.054:[C9H9-2H]+;117.0685:[C9H9]+;119.0877:[C9H9+H]+H+;121.1007:[C9H13]+;123.0804:[C8H12O-H]+;128.0624:[C10H10-2H]+;130.0752:[C10H10]+;131.0856:[C10H11]+;133.1011:[C10H11+H]+H+;135.1169:[C10H14]+H+;142.0793:[C11H12-2H]+;143.0856:[C11H12-H]+;145.1013:[C11H13]+;159.117:[C12H14]+H+;161.1318:[C12H14+2H]+H+;163.1127:[C11H14O]+H+;173.132:[C13H17]+;201.163:[C15H20]+H+;202.1665:[C15H20+H]+H+ UHFFFAOYSA SEJPCEOSGYUUIK 994.5984192784562 79.054_193.9;81.0696_323.2;83.0869_323.2;91.0547_734.6;93.0695_323.2;95.0855_293.8;103.0529_155.7;105.0693_470.1;107.086_208.6;109.102_199.8;111.0806_675.8;115.054_173.4;117.0685_258.6;119.0877_138.1;121.1007_352.6;123.0804_117.5;128.0624_352.6;130.0752_135.2;131.0856_293.8;133.1011_249.8;135.1169_185.1;142.0793_132.2;143.0856_126.3;145.1013_617.0;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 30 59 623 623_CNP0341839 0.8369294290121877 0.8870319570619584 InChI=1S/C15H22O/c1-11-5-7-12(8-6-11)15(4)10-13(16)9-14(15,2)3/h5-8,13,16H,9-10H2,1-4H3 896.0;1156.0;1044.0;348.0;448.0;1244.0;1044.0;1144.0;908.0;708.0;796.0;1244.0;796.0;696.0;1584.0;1672.0;796.0;696.0;1584.0;1256.0;1156.0;1044.0;796.0;696.0;696.0;796.0;360.0;460.0 2 79.054:[c]1[c][c][c][c][c]1;81.0696:[C]([C][C]([C])[C])[C];83.0869:C([C])([C])([C])[C][C];91.0547:[c]1[c]c([C])[c][c][c]1;93.0695:[c]1[c]c([C])[c][c][c]1;95.0855:C([C])([C])([C])[C]([C])[C];103.0529:[c]1[c][c][c][c]c1[C][C];105.0693:[c]1[c][c][c][c]c1[C][C];107.086:[C]1[C]C([C])([C])[C]([C])[C]1;109.102:[C]1[C]C([C])([C])[C]([C])[C]1;111.0806:[C]1([C][C]([C])[C]([C])[C]1)[O];115.054:[c]1[c][c][c][c]c1[C]([C])[C];117.0685:[c]1[c]c([C])[c][c]c1[C][C];119.0877:[c]1[c]c([C])[c][c]c1[C][C];121.1007:[C]1[C]C([C])([C])C([C])([C]1)[c];123.0804:[C]1([C][C]([C])C([C])([C]1)[c])[O];131.0856:[c]1[c]c([C])[c][c]c1[C]([C])[C];133.1011:[c]1[c]c([C])[c][c]c1[C]([C])[C];135.1169:[c]([c])C1([C])[C][C][C]C1([C])[C];142.0793:[c]1[c]c([C])[c][c]c1[C]([C])[C][C];143.0856:[c]1[c]c([C])[c][c]c1[C]([C])[C][C];145.1013:[c]1[c][c][c][c]c1[C]([C])[C]([C])[C];159.117:[c]1[c]c([C])[c][c]c1[C]([C])[C]([C])[C];161.1318:[c]1[c]c([C])[c][c]c1[C]([C])[C]([C])[C];163.1127:[c]1[c]c([C])[c][c]c1[C]([C])[C][C][O];173.132:[c]1[c]c([C])[c][c]c1[C]([C])C([C])([C])[C];201.163:[c]1[c]c([C])[c][c]c1C2([C])[C][C][C]C2([C])[C];202.1665:[c]1[c]c([C])[c][c]c1C2([C])[C][C][C]C2([C])[C] 218.167065324 CNP0274502 C15H22O 79.054:[C6H4+2H]+H+;81.0696:[C6H10-H]+;83.0869:[C6H11]+;91.0547:[C7H7]+;93.0695:[C7H7+H]+H+;95.0855:[C7H13-2H]+;103.0529:[C8H7]+;105.0693:[C8H7+H]+H+;107.086:[C8H13-2H]+;109.102:[C8H13]+;111.0806:[C7H12O-H]+;115.054:[C9H9-2H]+;117.0685:[C9H10-H]+;119.0877:[C9H10]+H+;121.1007:[C9H13]+;123.0804:[C8H12O-H]+;131.0856:[C10H12-H]+;133.1011:[C10H12]+H+;135.1169:[C10H14]+H+;142.0793:[C11H12-2H]+;143.0856:[C11H12-H]+;145.1013:[C11H13]+;159.117:[C12H16-H]+;161.1318:[C12H16]+H+;163.1127:[C11H14O]+H+;173.132:[C13H18-H]+;201.163:[C15H20]+H+;202.1665:[C15H20+H]+H+ UHFFFAOYSA SRSPZMSNYAVIMD 993.5983673718268 79.054_193.9;81.0696_323.2;83.0869_323.2;91.0547_734.6;93.0695_323.2;95.0855_293.8;103.0529_155.7;105.0693_470.1;107.086_208.6;109.102_199.8;111.0806_675.8;115.054_173.4;117.0685_258.6;119.0877_138.1;121.1007_352.6;123.0804_117.5;131.0856_293.8;133.1011_249.8;135.1169_185.1;142.0793_132.2;143.0856_126.3;145.1013_617.0;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 28 59 623 623_CNP0274502 0.8424530866324487 0.8846654771880822 InChI=1S/C15H22O/c1-9(2)13-8-15(16)11(4)12-6-5-10(3)7-14(12)13/h5-7,9,11,13,15-16H,8H2,1-4H3 1256.0;1056.0;1156.0;696.0;1920.0;2020.0;1044.0;1144.0;1572.0;1156.0;1244.0;1244.0;796.0;696.0;1920.0;1572.0;1256.0;1056.0;1044.0;1144.0;1572.0;1256.0;1156.0;796.0;796.0;696.0;696.0;796.0;360.0;460.0 2 79.054:[C]([C])([C])[C][C][C];81.0696:[C]([C])([C])[C][C][C];83.0869:[C]([C])([C])[C][C][C];91.0547:[c]1[c]c([C])[c][c][c]1;93.0695:[c]([C])[c][c][c][C][C];95.0855:[C]([C])([C])[C]c([c])[c];103.0529:[c]1[c][c][c][c]c1[C][C];105.0693:[c]1[c][c][c][c]c1[C][C];107.086:[c]([c]c([C])[c])[c][C][C];109.102:[C]([C])([C])[C][C][C][C][C];111.0806:[C]([C])[C][C][C]([C][C])[O];115.054:[c]1[c]c([C])[c]c([c]1)[C][C];117.0685:[c]1[c]c([C])[c][c]c1[C][C];119.0877:[c]1[c]c([C])[c][c]c1[C][C];121.1007:[C]([C])([C])[C]([C])c([c])[c][c];123.0804:[C]1([C])c([c])[c][C][C][C]1[O];128.0624:[c]1[c]c([C])[c][c]c1[C]([C])[C];130.0752:[c]1[c]c([C])[c][c]c1[C]([C])[C];131.0856:[c]1[c]c([C])[c]c([c]1)[C][C][C];133.1011:[c]1[c]c([C])[c]c([c]1)[C][C][C];135.1169:[c][c]c([C])[c][c][C][C]([C])[C];142.0793:[c]1[c]c([C])[c][c]c1[C]([C])[C][C];143.0856:[c]1[c]c([C])[c][c]c1[C]([C])[C][C];145.1013:[c]1[c]c([C])[c]c([c]1)[C][C]([C])[C];159.117:[c]1[c]c([C])[c]c([c]1)[C]([C])[C]([C])[C];161.1318:[c]1[c]c([C])[c]c([c]1)[C]([C])[C]([C])[C];163.1127:[c]1[c]c([C])[c][c]c1[C]([C])[C]([C])[O];173.132:[c]1[c]c([C])[c]c(c1[C][C])[C][C]([C])[C];201.163:[c]1[c]c([C])[c]c2c1[C]([C])[C][C][C]2[C]([C])[C];202.1665:[c]1[c]c([C])[c]c2c1[C]([C])[C][C][C]2[C]([C])[C] 218.167065324 CNP0318372 C15H22O 79.054:[C6H9-2H]+;81.0696:[C6H9]+;83.0869:[C6H9+H]+H+;91.0547:[C7H6]+H+;93.0695:[C7H8]+H+;95.0855:[C7H9+H]+H+;103.0529:[C8H7]+;105.0693:[C8H7+H]+H+;107.086:[C8H10]+H+;109.102:[C8H14-H]+;111.0806:[C7H13O-2H]+;115.054:[C9H9-2H]+;117.0685:[C9H10-H]+;119.0877:[C9H10]+H+;121.1007:[C9H12]+H+;123.0804:[C8H10O]+H+;128.0624:[C10H10-2H]+;130.0752:[C10H10]+;131.0856:[C10H11]+;133.1011:[C10H11+H]+H+;135.1169:[C10H14]+H+;142.0793:[C11H12-2H]+;143.0856:[C11H12-H]+;145.1013:[C11H14-H]+;159.117:[C12H16-H]+;161.1318:[C12H16]+H+;163.1127:[C11H14O]+H+;173.132:[C13H18-H]+;201.163:[C15H20]+H+;202.1665:[C15H20+H]+H+ UHFFFAOYSA QJRHDLVPHNGONZ 990.947582898526 79.054_193.9;81.0696_323.2;83.0869_323.2;91.0547_734.6;93.0695_323.2;95.0855_293.8;103.0529_155.7;105.0693_470.1;107.086_208.6;109.102_199.8;111.0806_675.8;115.054_173.4;117.0685_258.6;119.0877_138.1;121.1007_352.6;123.0804_117.5;128.0624_352.6;130.0752_135.2;131.0856_293.8;133.1011_249.8;135.1169_185.1;142.0793_132.2;143.0856_126.3;145.1013_617.0;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 30 59 623 623_CNP0318372 0.8392322928473738 0.8842383662853793 InChI=1S/C15H22O/c1-11-5-7-12(8-6-11)15(4)10-9-13(16)14(15,2)3/h5-8,13,16H,9-10H2,1-4H3 896.0;1156.0;1044.0;348.0;448.0;1244.0;1044.0;1144.0;908.0;708.0;796.0;1244.0;796.0;696.0;1584.0;1672.0;1144.0;796.0;696.0;1584.0;1244.0;796.0;796.0;696.0;1144.0;796.0;360.0;460.0 2 79.054:[c]1[c][c][c][c][c]1;81.0696:[C][C][C][C]([C])[C];83.0869:[C]([C])([C])[C]([C])[C];91.0547:[c]1[c]c([C])[c][c][c]1;93.0695:[c]1[c]c([C])[c][c][c]1;95.0855:[C]([C])[C]([C])[C]([C])[C];103.0529:[c]1[c][c][c][c]c1[C][C];105.0693:[c]1[c][c][c][c]c1[C][C];107.086:[C]1[C][C]C([C])([C])[C]1[C];109.102:[C]1[C][C]C([C])([C])[C]1[C];111.0806:[C]1[C][C]([C]([C])[C]1[C])[O];115.054:[c]1[c][c][c][c]c1[C]([C])[C];117.0685:[c]1[c]c([C])[c][c]c1[C][C];119.0877:[c]1[c]c([C])[c][c]c1[C][C];121.1007:[C]1[C][C]C([C])([C])C1([C])[c];123.0804:[C]1[C][C]([C]([C])C1([C])[c])[O];130.0752:[c]1[c][c][c][c]c1[C]([C])[C][C];131.0856:[c]1[c]c([C])[c][c]c1[C]([C])[C];133.1011:[c]1[c]c([C])[c][c]c1[C]([C])[C];135.1169:[C]1[C][C]C([C])([C])C1([C])[c][c];143.0856:[c]1[c][c][c][c]c1[C]([C])[C]([C])[C];145.1013:[c]1[c]c([C])[c][c]c1[C]([C])[C][C];159.117:[c]1[c]c([C])[c][c]c1[C]([C])[C]([C])[C];161.1318:[c]1[c]c([C])[c][c]c1[C]([C])[C]([C])[C];163.1127:[c]1[c][c][c][c]c1[C]([C])[C][C][C][O];173.132:[c]1[c]c([C])[c][c]c1C([C])([C])[C]([C])[C];201.163:[c]1[c]c([C])[c][c]c1C2([C])[C][C][C]C2([C])[C];202.1665:[c]1[c]c([C])[c][c]c1C2([C])[C][C][C]C2([C])[C] 218.167065324 CNP0110718 C15H22O 79.054:[C6H4+2H]+H+;81.0696:[C6H10-H]+;83.0869:[C6H11]+;91.0547:[C7H7]+;93.0695:[C7H7+H]+H+;95.0855:[C7H13-2H]+;103.0529:[C8H7]+;105.0693:[C8H7+H]+H+;107.086:[C8H13-2H]+;109.102:[C8H13]+;111.0806:[C7H12O-H]+;115.054:[C9H9-2H]+;117.0685:[C9H10-H]+;119.0877:[C9H10]+H+;121.1007:[C9H13]+;123.0804:[C8H12O-H]+;130.0752:[C10H11-H]+;131.0856:[C10H12-H]+;133.1011:[C10H12]+H+;135.1169:[C10H14]+H+;143.0856:[C11H13-2H]+;145.1013:[C11H14-H]+;159.117:[C12H16-H]+;161.1318:[C12H16]+H+;163.1127:[C11H13O+H]+H+;173.132:[C13H18-H]+;201.163:[C15H20]+H+;202.1665:[C15H20+H]+H+ UHFFFAOYSA AFRLMSOCDMQZOR 990.4691596667204 79.054_193.9;81.0696_323.2;83.0869_323.2;91.0547_734.6;93.0695_323.2;95.0855_293.8;103.0529_155.7;105.0693_470.1;107.086_208.6;109.102_199.8;111.0806_675.8;115.054_173.4;117.0685_258.6;119.0877_138.1;121.1007_352.6;123.0804_117.5;130.0752_135.2;131.0856_293.8;133.1011_249.8;135.1169_185.1;143.0856_126.3;145.1013_617.0;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 28 59 623 623_CNP0110718 0.8420020356386814 0.8801316342036479 InChI=1S/C15H22O/c1-11(2)14-8-5-12(3)6-10-15(16)13(4)7-9-14/h5,8,14-16H,1,3-4,6-7,9-10H2,2H3 796.0;696.0;696.0;1044.0;796.0;696.0;1244.0;796.0;696.0;696.0;696.0;1156.0;796.0;696.0;796.0;1256.0;1156.0;796.0;696.0;1244.0;1044.0;708.0;696.0;796.0;796.0;360.0;460.0 2 79.054:[C](=[C])[C]C(=[C])[C];81.0696:[C](=[C])[C]C(=[C])[C];83.0869:[C]([C])[C]C(=[C])[C];91.0547:[C](=[C][C]=[C])[C][C]=[C];93.0695:[C](=[C])[C]([C])C(=[C])[C];95.0855:[C](=[C])[C]([C])C(=[C])[C];103.0529:[C](=[C][C]=[C])[C]([C])[C]=[C];105.0693:[C](=[C][C]=[C])[C]C(=[C])[C];107.086:[C](=[C][C]=[C])[C]C(=[C])[C];109.102:[C](=[C])[C]([C][C])C(=[C])[C];111.0806:[C]([C][C]=[C])[C]([C]=[C])[O];117.0685:[C]=[C]C(=[C])[C][C][C][C]=[C];119.0877:[C](=[C][C]=[C])[C]([C])C(=[C])[C];121.1007:[C](=[C][C]=[C])[C]([C])C(=[C])[C];123.0804:[C]([C][C]=[C])[C](C(=[C])[C])[O];130.0752:[C]=[C]C(=[C])[C][C][C]C(=[C])[C];131.0856:[C]=[C]C(=[C])[C][C][C]C(=[C])[C];133.1011:[C](=[C]C(=[C])[C])[C]([C])C(=[C])[C];135.1169:[C](=[C]C(=[C])[C])[C]([C])C(=[C])[C];143.0856:[C](=[C][C]=[C])[C]([C][C][C]=[C])[C]=[C];145.1013:[C](=[C][C]=[C])[C]([C][C][C]=[C])[C]=[C];159.117:[C]1=[C]C(=[C])[C][C][C]C(=[C])[C][C][C]1;161.1318:[C](=[C][C]=[C])[C]([C][C][C]=[C])C(=[C])[C];163.1127:[C](=[C])[C]([C][C]C(=[C])[C][O])C(=[C])[C];173.132:[C](=[C]C(=[C])[C])[C]([C][C][C]=[C])C(=[C])[C];201.163:[C]1=[C]C(=[C])[C][C][C]C(=[C])[C][C][C]1C(=[C])[C];202.1665:[C]1=[C]C(=[C])[C][C][C]C(=[C])[C][C][C]1C(=[C])[C] 218.167065324 CNP0109913 C15H22O 79.054:[C6H8-H]+;81.0696:[C6H8]+H+;83.0869:[C6H10]+H+;91.0547:[C7H7]+;93.0695:[C7H10-H]+;95.0855:[C7H10]+H+;103.0529:[C8H9-2H]+;105.0693:[C8H10-H]+;107.086:[C8H10]+H+;109.102:[C8H12]+H+;111.0806:[C7H10O]+H+;117.0685:[C9H10-H]+;119.0877:[C9H12-H]+;121.1007:[C9H12]+H+;123.0804:[C8H12O-H]+;130.0752:[C10H12-2H]+;131.0856:[C10H12-H]+;133.1011:[C10H14-H]+;135.1169:[C10H14]+H+;143.0856:[C11H13-2H]+;145.1013:[C11H13]+;159.117:[C12H15]+;161.1318:[C12H16]+H+;163.1127:[C11H16O-H]+;173.132:[C13H18-H]+;201.163:[C15H20]+H+;202.1665:[C15H20+H]+H+ UHFFFAOYSA ZUGVZVDNBZYDHU 985.8690522420036 79.054_193.9;81.0696_323.2;83.0869_323.2;91.0547_734.6;93.0695_323.2;95.0855_293.8;103.0529_155.7;105.0693_470.1;107.086_208.6;109.102_199.8;111.0806_675.8;117.0685_258.6;119.0877_138.1;121.1007_352.6;123.0804_117.5;130.0752_135.2;131.0856_293.8;133.1011_249.8;135.1169_185.1;143.0856_126.3;145.1013_617.0;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 27 59 623 623_CNP0109913 0.9160314960078073 0.8771424348502183 InChI=1S/C15H22O/c1-10(2)13-6-4-11(3)14-7-5-12(9-16)8-15(13)14/h5,7-8,10-11,13,16H,4,6,9H2,1-3H3 2020.0;1672.0;1572.0;796.0;1256.0;1572.0;1244.0;1044.0;1244.0;1572.0;1572.0;2020.0;1144.0;1044.0;1244.0;1572.0;1572.0;1256.0;1056.0;1044.0;1144.0;1324.0;896.0;796.0;696.0;808.0;1244.0;696.0;796.0;360.0;460.0 2 79.0215:[c]([c][c][c])[C][O];79.054:[c]([c])[c][C]([C])[C];81.0696:[c]([c])[c][C]([C])[C];83.0869:[C]([C])[C][C]([C])[C];91.0547:[c]1[c]c([c][c][c]1)[C];93.0695:[C]1[C][C]([C])[c][c][C]1;95.0855:[C]([C][C][C])[C][C][C];103.0529:[c]1[c][c][c][c]c1[C][C];105.0693:[c]1[c][c][c][c]c1[C][C];107.086:[C]1[C][C]([C])c([c])[c][C]1;109.102:[C]([C])[C]([C]([C])[C])[c][c];111.0806:[c]([c][c][C][O])[c][C][C];115.054:[c]1[c][c][c][c]c1[C]([C])[C];117.0685:[c]1[c][c][c][c]c1[C]([C])[C];119.0877:[c]1[c][c][c][c]c1[C]([C])[C];121.1007:[C]1[C][C]([C])[c][c][C]1[C][C];123.0804:[c]([c][c][C][O])[c][C]([C])[C];128.0624:[c]1[c]c([c][c]c1[C]([C])[C])[C];130.0752:[c]1[c]c([c][c]c1[C]([C])[C])[C];131.0856:[c]1[c][c][c]c([C][C]([C])[C])[c]1;133.1011:[c]1[c][c][c]c([C][C]([C])[C])[c]1;135.1169:[C]1[C][C]([C])[c][c][C]1[C]([C])[C];142.0793:[C]1[C][C]([C])c2[c][c][c][c]c2[C]1;143.0856:[C]1[C][C]([C])c2[c][c][c][c]c2[C]1;145.1013:[C]1[C][C]([C])c2[c][c][c][c]c2[C]1;159.117:[C]1[C][C]([C])c2[c][c]c([c]c2[C]1)[C];161.1318:[c]1[c][c][c]c([C][C]([C])[C])c1[C][C];163.1127:[c]1[c]c([c]c([C][C]([C])[C])[c]1)[C][O];173.132:[C]1[C][C]([C])c2[c][c][c][c]c2[C]1[C][C];201.163:[C]1[C][C]([C])c2[c][c]c([c]c2[C]1[C]([C])[C])[C];202.1665:[C]1[C][C]([C])c2[c][c]c([c]c2[C]1[C]([C])[C])[C] 218.167065324 CNP0236037 C15H22O 79.0215:[C5H4O-H]+;79.054:[C6H8-H]+;81.0696:[C6H8]+H+;83.0869:[C6H12-H]+;91.0547:[C7H4+2H]+H+;93.0695:[C7H9]+;95.0855:[C7H13-2H]+;103.0529:[C8H6]+H+;105.0693:[C8H6+2H]+H+;107.086:[C8H10]+H+;109.102:[C8H13]+;111.0806:[C7H9O+H]+H+;115.054:[C9H8-H]+;117.0685:[C9H8]+H+;119.0877:[C9H8+2H]+H+;121.1007:[C9H13]+;123.0804:[C8H11O]+;128.0624:[C10H10-2H]+;130.0752:[C10H10]+;131.0856:[C10H11]+;133.1011:[C10H11+H]+H+;135.1169:[C10H16-H]+;142.0793:[C11H12-2H]+;143.0856:[C11H12-H]+;145.1013:[C11H12]+H+;159.117:[C12H13+H]+H+;161.1318:[C12H14+2H]+H+;163.1127:[C11H14O]+H+;173.132:[C13H15+H]+H+;201.163:[C15H20]+H+;202.1665:[C15H20+H]+H+ UHFFFAOYSA LXEZVXMZNKFZNA 982.5207359004436 79.0215_146.9;79.054_193.9;81.0696_323.2;83.0869_323.2;91.0547_734.6;93.0695_323.2;95.0855_293.8;103.0529_155.7;105.0693_470.1;107.086_208.6;109.102_199.8;111.0806_675.8;115.054_173.4;117.0685_258.6;119.0877_138.1;121.1007_352.6;123.0804_117.5;128.0624_352.6;130.0752_135.2;131.0856_293.8;133.1011_249.8;135.1169_185.1;142.0793_132.2;143.0856_126.3;145.1013_617.0;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 31 59 623 623_CNP0236037 0.8336787497970194 0.874032231660846 InChI=1S/C15H22O/c1-10(2)12-7-8-15(4,16)14-6-5-11(3)9-13(12)14/h5-6,9-10,12,16H,7-8H2,1-4H3 2120.0;1572.0;1672.0;796.0;696.0;1572.0;1044.0;1144.0;1920.0;1156.0;1244.0;1156.0;1044.0;1144.0;1572.0;1572.0;1256.0;1056.0;1044.0;1144.0;1572.0;1256.0;1156.0;796.0;796.0;696.0;696.0;796.0;360.0;460.0 2 79.0215:c([c])([c])[C]([C])[O];79.054:[c]([c]c([C])[c])[c];81.0696:[C]([C])([C])[C]([C])[c];83.0869:[C][C][C][C]([C])[C];91.0547:[c]1[c]c([C])[c][c][c]1;95.0855:[C]([C])([C])[C]([C])[c][c];103.0529:[c]1[c]c([C])[c]c([C])[c]1;105.0693:[c]1[c]c([C])[c]c([C])[c]1;107.086:[C]([C])([C])[C]c([c])[c][c];109.102:[C]([C][C][C]([C])[C])[C][C];111.0806:[C]([C][C][C][C])[C]([C])[O];115.054:[c]1[c]c([C])[c][c]c1[C][C];117.0685:[c]1[c]c([C])[c]c([C][C])[c]1;119.0877:[c]1[c]c([C])[c]c([C][C])[c]1;121.1007:[C]([C])([C])[C][c][c]c([C])[c];123.0804:[C]1[C][C][c]c([c])C1([C])[O];128.0624:[c]1[c]c([C])[c][c]c1[C]([C])[C];130.0752:[c]1[c]c([C])[c][c]c1[C]([C])[C];131.0856:[c]1[c]c([C])[c]c([C][C][C])[c]1;133.1011:[c]1[c]c([C])[c]c([C][C][C])[c]1;135.1169:[C]([C])([C])[C]([C])[c][c]c([C])[c];142.0793:[c]1[c]c([C])[c][c]c1[C]([C])[C][C];143.0856:[c]1[c]c([C])[c][c]c1[C]([C])[C][C];145.1013:[c]1[c]c([C])[c]c([C][C]([C])[C])[c]1;159.117:[c]1[c]c([C])[c]c([C]([C])[C]([C])[C])[c]1;161.1318:[c]1[c]c([C])[c]c([C]([C])[C]([C])[C])[c]1;163.1127:[c]1[c]c([C])[c][c]c1C([C])([C][C])[O];173.132:[c]1[c]c([C])[c]c([C]([C][C])[C]([C])[C])[c]1;201.163:[c]1[c]c([C])[c]c2[C]([C][C][C]([C])c12)[C]([C])[C];202.1665:[c]1[c]c([C])[c]c2[C]([C][C][C]([C])c12)[C]([C])[C] 218.167065324 CNP0185175 C15H22O 79.0215:[C5H5O-2H]+;79.054:[C6H6]+H+;81.0696:[C6H10-H]+;83.0869:[C6H12-H]+;91.0547:[C7H6]+H+;95.0855:[C7H11]+;103.0529:[C8H7]+;105.0693:[C8H7+H]+H+;107.086:[C8H10]+H+;109.102:[C8H14-H]+;111.0806:[C7H13O-2H]+;115.054:[C9H8-H]+;117.0685:[C9H9]+;119.0877:[C9H9+H]+H+;121.1007:[C9H13]+;123.0804:[C8H10O]+H+;128.0624:[C10H10-2H]+;130.0752:[C10H10]+;131.0856:[C10H11]+;133.1011:[C10H11+H]+H+;135.1169:[C10H15]+;142.0793:[C11H12-2H]+;143.0856:[C11H12-H]+;145.1013:[C11H14-H]+;159.117:[C12H16-H]+;161.1318:[C12H16]+H+;163.1127:[C11H14O]+H+;173.132:[C13H18-H]+;201.163:[C15H20]+H+;202.1665:[C15H20+H]+H+ UHFFFAOYSA MTOMOICLIZNIAM 979.0368785415828 79.0215_146.9;79.054_193.9;81.0696_323.2;83.0869_323.2;91.0547_734.6;95.0855_293.8;103.0529_155.7;105.0693_470.1;107.086_208.6;109.102_199.8;111.0806_675.8;115.054_173.4;117.0685_258.6;119.0877_138.1;121.1007_352.6;123.0804_117.5;128.0624_352.6;130.0752_135.2;131.0856_293.8;133.1011_249.8;135.1169_185.1;142.0793_132.2;143.0856_126.3;145.1013_617.0;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 30 59 623 623_CNP0185175 0.8349822112906223 0.8699181269651937 InChI=1S/C15H22O/c1-11-8-9-15(3,12(11)2)14-6-4-13(10-16)5-7-14/h4,7,16H,5-6,8-10H2,1-3H3 696.0;796.0;696.0;708.0;796.0;696.0;1244.0;1044.0;1144.0;348.0;448.0;1144.0;1044.0;960.0;1144.0;1244.0;1144.0;796.0;696.0;1508.0;1156.0;1044.0;796.0;796.0;696.0;360.0;460.0 2 79.054:[C]1[C]=[C][C][C]=[C]1;81.0696:[C][C]C([C])=[C][C];83.0869:[C][C]C([C])=[C][C];91.0547:[C]1[C]=C([C][C]=[C]1)[C];93.0695:[C]1[C][C]=C([C])[C]1[C];95.0855:[C]1[C][C]=C([C])[C]1[C];103.0529:[C]1[C]=[C][C][C]=C1[C][C];105.0693:[C]1[C]=[C][C][C]=C1[C][C];107.086:[C]1[C]=[C][C][C]=C1[C][C];109.102:[C]1[C]C([C])=C([C])[C]1[C];111.0806:[C]1[C]=C([C][C]=[C]1)[C][O];117.0685:[C]1[C]=[C][C][C]=C1[C]([C])[C];119.0877:[C]1[C][C]=C([C])C1([C])[C]=[C];121.1007:[C]1[C]C([C])=C([C])C1([C])[C];123.0804:[C]1[C]=C([C][C]=C1[C])[C][O];130.0752:[C]1[C]=[C][C][C]=C1[C]([C])[C][C];131.0856:[C]1[C]=[C][C][C]=C1[C]([C])[C][C];133.1011:[C]1[C]C([C])=C([C])C1([C])[C]=[C];135.1169:[C]1[C]C([C])=C([C])C1([C])[C]=[C];143.0856:[C]1[C]=[C][C][C]=C1C([C])([C])[C][C];145.1013:[C]1[C]=C([C][C]=C1[C]([C])[C][C])[C];159.117:[C]1[C]=[C][C][C]=C1[C]([C])C([C])=[C][C];161.1318:[C]([C])=C([C])C1([C])[C][C]C([C])=C1[C];163.1127:[C]1[C]=C([C][C]=C1[C]([C])[C][C])[C][O];173.132:[C]1[C]=[C][C][C]=C1[C]2[C][C]C([C])=C2[C];201.163:[C]1[C]=C([C][C]=C1C2([C])[C][C]C([C])=C2[C])[C];202.1665:[C]1[C]=C([C][C]=C1C2([C])[C][C]C([C])=C2[C])[C] 218.167065324 CNP0405136 C15H22O 79.054:[C6H6]+H+;81.0696:[C6H10-H]+;83.0869:[C6H10]+H+;91.0547:[C7H7]+;93.0695:[C7H10-H]+;95.0855:[C7H10]+H+;103.0529:[C8H9-2H]+;105.0693:[C8H9]+;107.086:[C8H9+H]+H+;109.102:[C8H13]+;111.0806:[C7H9O+H]+H+;117.0685:[C9H10-H]+;119.0877:[C9H11]+;121.1007:[C9H13]+;123.0804:[C8H9O+H]+H+;130.0752:[C10H12-2H]+;131.0856:[C10H12-H]+;133.1011:[C10H14-H]+;135.1169:[C10H14]+H+;143.0856:[C11H13-2H]+;145.1013:[C11H14-H]+;159.117:[C12H14]+H+;161.1318:[C12H18-H]+;163.1127:[C11H16O-H]+;173.132:[C13H16]+H+;201.163:[C15H20]+H+;202.1665:[C15H20+H]+H+ UHFFFAOYSA GMYASKWNAWMMGB 974.428512770482 79.054_193.9;81.0696_323.2;83.0869_323.2;91.0547_734.6;93.0695_323.2;95.0855_293.8;103.0529_155.7;105.0693_470.1;107.086_208.6;109.102_199.8;111.0806_675.8;117.0685_258.6;119.0877_138.1;121.1007_352.6;123.0804_117.5;130.0752_135.2;131.0856_293.8;133.1011_249.8;135.1169_185.1;143.0856_126.3;145.1013_617.0;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 27 59 623 623_CNP0405136 0.8892990704827503 0.8685916718171421 InChI=1S/C15H22O/c1-9(2)15-12-6-5-10(3)7-13(12)11(4)8-14(15)16/h5,7-9,12,14-16H,6H2,1-4H3 1044.0;1144.0;1420.0;796.0;696.0;1392.0;1244.0;1044.0;1144.0;1056.0;1044.0;1244.0;1044.0;960.0;1060.0;1144.0;1508.0;796.0;696.0;1144.0;1156.0;1056.0;1044.0;808.0;1056.0;696.0;1044.0;360.0;460.0 2 79.054:[C][C]=C([C])[C]=[C];81.0696:[C][C]=C([C])[C]=[C];83.0869:[C]([C])([C])[C][C][C];91.0547:[C]1[C]=C([C])[C]=[C][C]1;93.0695:[C]1[C]=C([C])[C]=[C][C]1;95.0855:[C]([C])([C])[C][C][C]=[C];103.0529:[C]1[C]=C([C])[C]=[C][C]1[C];105.0693:[C]1[C]=C([C])[C]=[C][C]1[C];107.086:[C]1[C]=C([C])[C]=[C][C]1[C];109.102:[C]([C])([C])[C][C][C]=[C][C];111.0806:[C]([C])[C][C]([C]=[C][C])[O];115.054:[C]1[C]=[C][C]=C(C([C])=[C])[C]1;117.0685:[C]1[C]=[C][C]=C(C([C])=[C])[C]1;119.0877:[C]1[C]=C([C])[C]=C([C][C])[C]1;121.1007:[C]1[C]=C([C])[C]=C([C][C])[C]1;123.0804:C1([C])=[C][C]([C][C]C1=[C])[O];130.0752:[C]1[C]=C([C])[C]=C([C][C])[C]1[C];131.0856:[C]1[C]=C([C])[C]=C(C([C])=[C])[C]1;133.1011:[C]1[C]=C([C])[C]=C(C([C])=[C])[C]1;135.1169:[C]1[C]=C([C])[C]=[C][C]1[C][C][C];142.0793:[C]1[C]=C([C])[C]=C(C([C])=[C][C])[C]1;143.0856:[C]1[C]=C([C])[C]=C(C([C])=[C][C])[C]1;145.1013:[C]1[C]=C([C])[C]=C(C([C])=[C])[C]1[C];159.117:[C]1[C]=C([C])[C]=C2C([C])=[C][C][C][C]12;161.1318:[C]([C])([C])[C]1[C]([C])C(=[C])C([C])=[C][C]1;163.1127:[C]1[C]=C([C])[C]=C(C([C])=[C][C][O])[C]1;173.132:[C]1[C]=C([C])[C]=C(C([C])=[C])[C]1[C][C][C];201.163:[C]1[C]=C([C])[C]=C2C([C])=[C][C][C]([C]([C])[C])[C]12;202.1665:[C]1[C]=C([C])[C]=C2C([C])=[C][C][C]([C]([C])[C])[C]12 218.167065324 CNP0282038 C15H22O 79.054:[C6H7]+;81.0696:[C6H7+H]+H+;83.0869:[C6H9+H]+H+;91.0547:[C7H8-H]+;93.0695:[C7H8]+H+;95.0855:[C7H10]+H+;103.0529:[C8H9-2H]+;105.0693:[C8H9]+;107.086:[C8H9+H]+H+;109.102:[C8H12]+H+;111.0806:[C7H11O]+;115.054:[C9H9-2H]+;117.0685:[C9H9]+;119.0877:[C9H11]+;121.1007:[C9H11+H]+H+;123.0804:[C8H9O+H]+H+;130.0752:[C10H12-2H]+;131.0856:[C10H12-H]+;133.1011:[C10H12]+H+;135.1169:[C10H13+H]+H+;142.0793:[C11H11-H]+;143.0856:[C11H11]+;145.1013:[C11H13]+;159.117:[C12H13+H]+H+;161.1318:[C12H16]+H+;163.1127:[C11H14O]+H+;173.132:[C13H17]+;201.163:[C15H20]+H+;202.1665:[C15H20+H]+H+ UHFFFAOYSA NWUMKWIRTFTXBF 972.9426997070368 79.054_193.9;81.0696_323.2;83.0869_323.2;91.0547_734.6;93.0695_323.2;95.0855_293.8;103.0529_155.7;105.0693_470.1;107.086_208.6;109.102_199.8;111.0806_675.8;115.054_173.4;117.0685_258.6;119.0877_138.1;121.1007_352.6;123.0804_117.5;130.0752_135.2;131.0856_293.8;133.1011_249.8;135.1169_185.1;142.0793_132.2;143.0856_126.3;145.1013_617.0;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 29 59 623 623_CNP0282038 0.8896250459031587 0.8662647174971341 InChI=1S/C15H22O/c1-9(2)15-13-7-10(3)5-6-12(13)11(4)8-14(15)16/h5-7,9,11,14-16H,8H2,1-4H3 1572.0;1156.0;1056.0;696.0;1572.0;1672.0;1044.0;1144.0;1572.0;1156.0;1244.0;1244.0;796.0;696.0;1572.0;1572.0;1144.0;796.0;696.0;1572.0;1156.0;1056.0;796.0;808.0;1144.0;696.0;796.0;360.0;460.0 2 79.054:[c][c]c([C])[c][c];81.0696:[C]([C])([C])[C][C][C];83.0869:[C]([C])([C])[C][C][C];91.0547:[c]1[c]c([C])[c][c][c]1;93.0695:[c]([c][c][C])[c][C][C];95.0855:[c]([c][c][C])[c][C][C];103.0529:[c]1[c][c][c][c]c1[C][C];105.0693:[c]1[c][c][c][c]c1[C][C];107.086:[c]([c]c([C])[c])[c][C][C];109.102:[C]([C])([C])[C][C][C][C][C];111.0806:[C]([C])[C][C]([C][C][C])[O];115.054:[c]1[c][c][c][c]c1[C]([C])[C];117.0685:[c]1[c]c([C])[c][c]c1[C][C];119.0877:[c]1[c]c([C])[c][c]c1[C][C];121.1007:[c]([c]c([C])[c])[c][C]([C])[C];123.0804:[C]1([C])[C][C]([C][c]c1[c])[O];130.0752:[c]1[c]c([C])[c]c([c]1)[C][C][C];131.0856:[c]1[c]c([C])[c][c]c1[C]([C])[C];133.1011:[c]1[c]c([C])[c][c]c1[C]([C])[C];135.1169:[c][c]c([C])[c][c][C][C]([C])[C];142.0793:[c]1[c]c([C])[c][c]c1[C]([C])[C][C];143.0856:[c]1[c]c([C])[c][c]c1[C]([C])[C][C];145.1013:[c]1[c]c([C])[c]c([c]1)[C][C]([C])[C];159.117:[c]1[c]c([C])[c]c2c1[C]([C])[C][C][C]2;161.1318:[c]1[c]c([C])[c]c(c1[C][C])[C][C][C];163.1127:[c]1[c]c([C])[c][c]c1[C]([C])[C][C][O];173.132:[c]1[c]c([C])[c]c(c1[C][C])[C][C]([C])[C];201.163:[c]1[c]c([C])[c]c2c1[C]([C])[C][C][C]2[C]([C])[C];202.1665:[c]1[c]c([C])[c]c2c1[C]([C])[C][C][C]2[C]([C])[C] 218.167065324 CNP0181578 C15H22O 79.054:[C6H6]+H+;81.0696:[C6H10-H]+;83.0869:[C6H10]+H+;91.0547:[C7H6]+H+;93.0695:[C7H9]+;95.0855:[C7H9+H]+H+;103.0529:[C8H7]+;105.0693:[C8H7+H]+H+;107.086:[C8H10]+H+;109.102:[C8H14-H]+;111.0806:[C7H13O-2H]+;115.054:[C9H9-2H]+;117.0685:[C9H10-H]+;119.0877:[C9H10]+H+;121.1007:[C9H12]+H+;123.0804:[C8H10O]+H+;130.0752:[C10H11-H]+;131.0856:[C10H12-H]+;133.1011:[C10H12]+H+;135.1169:[C10H14]+H+;142.0793:[C11H11-H]+;143.0856:[C11H11]+;145.1013:[C11H14-H]+;159.117:[C12H13+H]+H+;161.1318:[C12H15+H]+H+;163.1127:[C11H14O]+H+;173.132:[C13H18-H]+;201.163:[C15H20]+H+;202.1665:[C15H20+H]+H+ UHFFFAOYSA HTPALWBCPQXQBN 970.3361893159492 79.054_193.9;81.0696_323.2;83.0869_323.2;91.0547_734.6;93.0695_323.2;95.0855_293.8;103.0529_155.7;105.0693_470.1;107.086_208.6;109.102_199.8;111.0806_675.8;115.054_173.4;117.0685_258.6;119.0877_138.1;121.1007_352.6;123.0804_117.5;130.0752_135.2;131.0856_293.8;133.1011_249.8;135.1169_185.1;142.0793_132.2;143.0856_126.3;145.1013_617.0;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 29 59 623 623_CNP0181578 0.8303618974608218 0.8636007801621154 InChI=1S/C15H22O/c1-14(2)9-4-10-15(14,3)13-7-5-12(11-16)6-8-13/h5-8,16H,4,9-11H2,1-3H3 1772.0;896.0;1244.0;796.0;808.0;1920.0;796.0;1044.0;1144.0;1672.0;1572.0;2120.0;1144.0;1044.0;1244.0;1572.0;2020.0;1244.0;1044.0;1044.0;1244.0;1324.0;1256.0;1156.0;1044.0;1044.0;1244.0;696.0;696.0;360.0;460.0 2 79.0215:[c]([c][c][C][O])[c];79.054:[c]1[c][c][c][c][c]1;81.0696:C([C])([C])([C])[C][C];83.0869:[C]([C][C])[C]([C])[C];91.0547:[c]1[c]c([c][c][c]1)[C];93.0695:[C]([C])[C]([C])c([c])[c];95.0855:[C]1[C][C][C]([C])[C]1[C];103.0529:[c]1[c][c][c][c]c1[C][C];105.0693:[c]1[c][c][c][c]c1[C][C];107.086:[C]1[C][C]C([C])([c])[C]1[C];109.102:[C]1[C][C]C([C])([c])[C]1[C];111.0806:[c]([c][c][C][O])[c][C][C];115.054:[c]1[c][c][c][c]c1[C]([C])[C];117.0685:[c]1[c][c][c][c]c1[C]([C])[C];119.0877:[c]1[c][c][c][c]c1[C]([C])[C];121.1007:[C]1[C][C]C([C])([c][c])[C]1[C];123.0804:[c]([c][c][C][O])c([c])[C][C];128.0624:[c]1[c][c][c][c]c1[C]([C])[C][C];130.0752:[c]1[c][c][c][c]c1[C]([C])[C][C];131.0856:[c]1[c][c][c][c]c1[C]([C])[C][C];133.1011:[c]1[c][c][c][c]c1[C]([C])[C][C];135.1169:[C]1[C][C]C([C])([c][c])C1([C])[C];142.0793:[c]1[c]c([c][c]c1[C]([C])[C][C])[C];143.0856:[c]1[c]c([c][c]c1[C]([C])[C][C])[C];145.1013:[c]1[c][c][c][c]c1[C]([C])[C]([C])[C];159.117:[c]1[c][c][c][c]c1[C]([C])C([C])([C])[C];161.1318:[c]1[c][c][c][c]c1[C]([C])C([C])([C])[C];163.1127:[c]1[c]c([c][c]c1[C]([C])[C][C])[C][O];173.132:[c]1[c][c][c][c]c1C2([C])[C][C][C][C]2[C];201.163:[c]1[c]c([c][c]c1C2([C])[C][C][C]C2([C])[C])[C];202.1665:[c]1[c]c([c][c]c1C2([C])[C][C][C]C2([C])[C])[C] 218.167065324 CNP0241665 C15H22O 79.0215:[C5H5O-2H]+;79.054:[C6H4+2H]+H+;81.0696:[C6H11-2H]+;83.0869:[C6H12-H]+;91.0547:[C7H5+H]+H+;93.0695:[C7H9]+;95.0855:[C7H12-H]+;103.0529:[C8H7]+;105.0693:[C8H7+H]+H+;107.086:[C8H12-H]+;109.102:[C8H12]+H+;111.0806:[C7H8O+2H]+H+;115.054:[C9H8-H]+;117.0685:[C9H8]+H+;119.0877:[C9H8+2H]+H+;121.1007:[C9H13]+;123.0804:[C8H9O+H]+H+;128.0624:[C10H10-2H]+;130.0752:[C10H10]+;131.0856:[C10H10]+H+;133.1011:[C10H10+2H]+H+;135.1169:[C10H16-H]+;142.0793:[C11H12-2H]+;143.0856:[C11H12-H]+;145.1013:[C11H13]+;159.117:[C12H14]+H+;161.1318:[C12H14+2H]+H+;163.1127:[C11H14O]+H+;173.132:[C13H16]+H+;201.163:[C15H20]+H+;202.1665:[C15H20+H]+H+ UHFFFAOYSA ZAOGHPYFYBQFLS 967.3522113816902 79.0215_146.9;79.054_193.9;81.0696_323.2;83.0869_323.2;91.0547_734.6;93.0695_323.2;95.0855_293.8;103.0529_155.7;105.0693_470.1;107.086_208.6;109.102_199.8;111.0806_675.8;115.054_173.4;117.0685_258.6;119.0877_138.1;121.1007_352.6;123.0804_117.5;128.0624_352.6;130.0752_135.2;131.0856_293.8;133.1011_249.8;135.1169_185.1;142.0793_132.2;143.0856_126.3;145.1013_617.0;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 31 59 623 623_CNP0241665 0.8286542616451795 0.8630529425499919 InChI=1S/C15H22O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15(2)16/h3-4,8-9H,7,10-14H2,1-2H3 348.0;448.0;696.0;696.0;612.0;796.0;796.0;348.0;448.0;796.0;960.0;796.0;348.0;448.0;796.0;896.0;796.0;348.0;448.0;796.0;796.0;348.0;696.0;1455.0;843.0;743.0 2 79.054:[C]([C])=[C]C#C[C];81.0696:[C]([C])=[C]C#C[C];83.0869:[C]([C])=[C][C][C][C];91.0547:[C](=[C])C#C[C][C]=[C];93.0695:[C]([C])=[C]C#C[C][C];95.0855:[C]([C])=[C][C][C][C][C];103.0529:[C](=[C])C#C[C][C]=[C][C];105.0693:[C]([C])=[C]C#C[C][C]=[C];107.086:[C]([C])=[C]C#C[C][C]=[C];109.102:[C]([C])=[C][C][C][C][C][C];111.0806:[C]([C])[C][C][C][C][C]=O;117.0685:[C](=[C])C#C[C][C]=[C][C][C];119.0877:[C]([C])=[C]C#C[C][C]=[C][C];121.1007:[C]([C])=[C]C#C[C][C]=[C][C];123.0804:[C](=[C])[C][C][C][C][C][C]=O;130.0752:[C](=[C])C#C[C][C]=[C][C][C][C];131.0856:[C](=[C])C#C[C][C]=[C][C][C][C];133.1011:[C]([C])=[C]C#C[C][C]=[C][C][C];135.1169:[C]([C])=[C]C#C[C][C]=[C][C][C];145.1013:[C](=[C])C#C[C][C]=[C][C][C][C][C];159.117:[C](=[C])C#C[C][C]=[C][C][C][C][C][C];161.1318:[C]([C])=[C]C#C[C][C]=[C][C][C][C][C];163.1127:C(#[C])[C][C]=[C][C][C][C][C][C][C]=O;173.132:C([C])#C[C][C]=[C][C][C][C][C][C][C][C];201.163:[C]([C])=[C]C#C[C][C]=[C][C][C][C][C][C][C][C];202.1665:[C]([C])=[C]C#C[C][C]=[C][C][C][C][C][C][C][C] 218.167065324 CNP0173502 C15H22O 79.054:[C6H7]+;81.0696:[C6H7+H]+H+;83.0869:[C6H10]+H+;91.0547:[C7H6]+H+;93.0695:[C7H8]+H+;95.0855:[C7H12-H]+;103.0529:[C8H8-H]+;105.0693:[C8H9]+;107.086:[C8H9+H]+H+;109.102:[C8H14-H]+;111.0806:[C7H11O]+;117.0685:[C9H10-H]+;119.0877:[C9H11]+;121.1007:[C9H11+H]+H+;123.0804:[C8H12O-H]+;130.0752:[C10H12-2H]+;131.0856:[C10H12-H]+;133.1011:[C10H13]+;135.1169:[C10H13+H]+H+;145.1013:[C11H14-H]+;159.117:[C12H16-H]+;161.1318:[C12H17]+;163.1127:[C11H14O]+H+;173.132:[C13H18-H]+;201.163:[C15H22-H]+;202.1665:[C15H22]+ UHFFFAOYSA MTRMYFQVGGDQQK 966.7385575525838 79.054_193.9;81.0696_323.2;83.0869_323.2;91.0547_734.6;93.0695_323.2;95.0855_293.8;103.0529_155.7;105.0693_470.1;107.086_208.6;109.102_199.8;111.0806_675.8;117.0685_258.6;119.0877_138.1;121.1007_352.6;123.0804_117.5;130.0752_135.2;131.0856_293.8;133.1011_249.8;135.1169_185.1;145.1013_617.0;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 26 59 623 623_CNP0173502 0.8723291165042659 0.8580170366374756 InChI=1S/C15H22O/c1-12(2)6-5-11-15(4,16)14-9-7-13(3)8-10-14/h6-10,16H,5,11H2,1-4H3 896.0;1324.0;348.0;348.0;448.0;908.0;708.0;796.0;908.0;708.0;808.0;1584.0;896.0;808.0;708.0;808.0;1584.0;908.0;708.0;972.0;1172.0;348.0;1584.0;360.0;460.0 2 79.054:[c]1[c][c][c][c][c]1;81.0696:[c][c]c([C])[c][c];83.0869:[C]([C][C])=C([C])[C];91.0547:[c]1[c]c([C])[c][c][c]1;93.0695:[c]1[c]c([C])[c][c][c]1;107.086:[C]([C][C][C][C])=C([C])[C];109.102:[C]([C][C][C][C])=C([C])[C];111.0806:[C]([C][C][C]([C])[O])=[C][C];115.054:[c]1[c]c([C])[c][c]c1[C][C];117.0685:[c]1[c]c([C])[c][c]c1[C][C];119.0877:[c]1[c]c([C])[c][c]c1[C][C];121.1007:[C]([C][C][C]([C])[c])=C([C])[C];123.0804:[c]1[c][c][c][c]c1[C]([C])[O];130.0752:[c]1[c]c([C])[c][c]c1[C]([C])[C];131.0856:[c]1[c]c([C])[c][c]c1[C]([C])[C];133.1011:[c]1[c]c([C])[c][c]c1[C]([C])[C];135.1169:[C]([C][C][C]([C])[c][c])=C([C])[C];143.0856:[c]1[c]c([C])[c][c]c1[C]([C])[C][C];145.1013:[c]1[c]c([C])[c][c]c1[C]([C])[C][C];159.117:[C][C][C][C]([C])c1[c][c]c([C])[c][c]1;161.1318:[C][C][C][C]([C])c1[c][c]c([C])[c][c]1;163.1127:[c]1[c]c([C])[c][c]c1C([C])([C][C])[O];173.132:[C]([C][C][C]([C])c([c][c])[c][c])=C([C])[C];201.163:[C]([C][C][C]([C])c1[c][c]c([C])[c][c]1)=C([C])[C];202.1665:[C]([C][C][C]([C])c1[c][c]c([C])[c][c]1)=C([C])[C] 218.167065324 CNP0412359 C15H22O 79.054:[C6H4+2H]+H+;81.0696:[C6H7+H]+H+;83.0869:[C6H11]+;91.0547:[C7H7]+;93.0695:[C7H7+H]+H+;107.086:[C8H13-2H]+;109.102:[C8H13]+;111.0806:[C7H12O-H]+;115.054:[C9H9-2H]+;117.0685:[C9H9]+;119.0877:[C9H9+H]+H+;121.1007:[C9H13]+;123.0804:[C8H8O+2H]+H+;130.0752:[C10H11-H]+;131.0856:[C10H11]+;133.1011:[C10H11+H]+H+;135.1169:[C10H14]+H+;143.0856:[C11H13-2H]+;145.1013:[C11H13]+;159.117:[C12H14]+H+;161.1318:[C12H14+2H]+H+;163.1127:[C11H15O]+;173.132:[C13H17]+;201.163:[C15H20]+H+;202.1665:[C15H20+H]+H+ UHFFFAOYSA WQIRCLDVWQIBLO 961.0976470385054 79.054_193.9;81.0696_323.2;83.0869_323.2;91.0547_734.6;93.0695_323.2;107.086_208.6;109.102_199.8;111.0806_675.8;115.054_173.4;117.0685_258.6;119.0877_138.1;121.1007_352.6;123.0804_117.5;130.0752_135.2;131.0856_293.8;133.1011_249.8;135.1169_185.1;143.0856_126.3;145.1013_617.0;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 25 59 623 623_CNP0412359 0.8345595672321463 0.8558300139590646 InChI=1S/C15H22O/c1-11(2)6-5-7-12(3)14-9-8-13(4)15(16)10-14/h6,8-10,12,16H,5,7H2,1-4H3 1672.0;1572.0;1572.0;348.0;808.0;1572.0;796.0;1672.0;1572.0;1572.0;1572.0;908.0;708.0;808.0;1572.0;896.0;808.0;708.0;808.0;1324.0;908.0;708.0;972.0;1172.0;348.0;1584.0;360.0;460.0 2 79.0215:[c][c][c]c([c])[O];79.054:[c]([c])c([c])[C][C];81.0696:[C]([C])[C]([C])[c][c];83.0869:[C]([C][C])=C([C])[C];91.0547:[c]1[c]c([C])[c][c][c]1;93.0695:[c]([c])c([c])[C]([C])[C];95.0855:[C]([C][C][C][C])=[C][C];105.0693:[c]([c][c][C])c([c])[C][C];107.086:[C]([C])[C]([C])c([c][c])[c];109.102:[C]([C][C][C]([C])[c])=[C][C];111.0806:[C]([C])[C]([C])[c][c][c][O];115.054:[c]1[c]c([C])[c][c]c1[C][C];117.0685:[c]1[c]c([C])[c][c]c1[C][C];119.0877:[c]1[c]c([C])[c][c]c1[C][C];121.1007:[C]([C])[C]([C])[c][c][c][c][C];123.0804:[c]1[c]c([C])c([c]c1[C])[O];130.0752:[c]1[c]c([C])[c][c]c1[C]([C])[C];131.0856:[c]1[c]c([C])[c][c]c1[C]([C])[C];133.1011:[c]1[c]c([C])[c][c]c1[C]([C])[C];135.1169:[C]([C][C][C]([C])[c][c])=C([C])[C];143.0856:[C]([C])[C]([C])c1[c][c]c([C])[c][c]1;145.1013:[C]([C])[C]([C])c1[c][c]c([C])[c][c]1;159.117:[C][C][C][C]([C])c1[c][c]c([C])[c][c]1;161.1318:[C][C][C][C]([C])c1[c][c]c([C])[c][c]1;163.1127:[C]([C])[C]([C])c1[c][c]c([C])c([c]1)[O];173.132:[C]([C][C][C]([C])c([c][c])[c][c])=C([C])[C];201.163:[C]([C][C][C]([C])c1[c][c]c([C])[c][c]1)=C([C])[C];202.1665:[C]([C][C][C]([C])c1[c][c]c([C])[c][c]1)=C([C])[C] 218.167065324 CNP0176395 C15H22O 79.0215:[C5H4O-H]+;79.054:[C6H7]+;81.0696:[C6H9]+;83.0869:[C6H11]+;91.0547:[C7H5+H]+H+;93.0695:[C7H9]+;95.0855:[C7H12-H]+;105.0693:[C8H10-H]+;107.086:[C8H11]+;109.102:[C8H12]+H+;111.0806:[C7H10O]+H+;115.054:[C9H9-2H]+;117.0685:[C9H9]+;119.0877:[C9H9+H]+H+;121.1007:[C9H13]+;123.0804:[C8H8O+2H]+H+;130.0752:[C10H11-H]+;131.0856:[C10H11]+;133.1011:[C10H11+H]+H+;135.1169:[C10H16-H]+;143.0856:[C11H13-2H]+;145.1013:[C11H13]+;159.117:[C12H14]+H+;161.1318:[C12H14+2H]+H+;163.1127:[C11H15O]+;173.132:[C13H17]+;201.163:[C15H20]+H+;202.1665:[C15H20+H]+H+ UHFFFAOYSA FKWGCEDRLNNZOZ 958.6478794226103 79.0215_146.9;79.054_193.9;81.0696_323.2;83.0869_323.2;91.0547_734.6;93.0695_323.2;95.0855_293.8;105.0693_470.1;107.086_208.6;109.102_199.8;111.0806_675.8;115.054_173.4;117.0685_258.6;119.0877_138.1;121.1007_352.6;123.0804_117.5;130.0752_135.2;131.0856_293.8;133.1011_249.8;135.1169_185.1;143.0856_126.3;145.1013_617.0;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 28 59 623 623_CNP0176395 0.8315724772434486 0.8558300139590646 InChI=1S/C15H22O/c1-11(2)6-5-7-13(4)14-9-8-12(3)10-15(14)16/h6,8-10,13,16H,5,7H2,1-4H3 1672.0;1572.0;1572.0;348.0;808.0;1572.0;796.0;1672.0;1572.0;1572.0;1572.0;908.0;708.0;808.0;1572.0;896.0;808.0;708.0;808.0;1324.0;908.0;708.0;972.0;1172.0;348.0;1584.0;360.0;460.0 2 79.0215:[c][c][c][c][c][O];79.054:[c]([c]c([C])[c])[c];81.0696:[C]([C])[C]([C])[c][c];83.0869:[C]([C][C])=C([C])[C];91.0547:[c]1[c]c([C])[c][c][c]1;93.0695:[c]([c][c][C])[c][C][C];95.0855:[C]([C][C][C][C])=[C][C];105.0693:[c]([c]c([C])[c])[c][C][C];107.086:[c]([c][c][C])[c][C]([C])[C];109.102:[C]([C][C][C]([C])[c])=[C][C];111.0806:[C]([C])[C]([C])c([c])[c][O];115.054:[c]1[c]c([C])[c][c]c1[C][C];117.0685:[c]1[c]c([C])[c][c]c1[C][C];119.0877:[c]1[c]c([C])[c][c]c1[C][C];121.1007:[C]([C])[C]([C])[c][c][c][c][C];123.0804:[c]1[c][c][c]c(c1[C][C])[O];130.0752:[c]1[c]c([C])[c][c]c1[C]([C])[C];131.0856:[c]1[c]c([C])[c][c]c1[C]([C])[C];133.1011:[c]1[c]c([C])[c][c]c1[C]([C])[C];135.1169:[C]([C][C][C]([C])[c][c])=C([C])[C];143.0856:[C]([C])[C]([C])c1[c][c]c([C])[c][c]1;145.1013:[C]([C])[C]([C])c1[c][c]c([C])[c][c]1;159.117:[C][C][C][C]([C])c1[c][c]c([C])[c][c]1;161.1318:[C][C][C][C]([C])c1[c][c]c([C])[c][c]1;163.1127:[C]([C])[C]([C])c1[c][c]c([C])[c]c1[O];173.132:[C]([C][C][C]([C])c([c][c])[c][c])=C([C])[C];201.163:[C]([C][C][C]([C])c1[c][c]c([C])[c][c]1)=C([C])[C];202.1665:[C]([C][C][C]([C])c1[c][c]c([C])[c][c]1)=C([C])[C] 218.167065324 CNP0239372 C15H22O 79.0215:[C5H4O-H]+;79.054:[C6H6]+H+;81.0696:[C6H9]+;83.0869:[C6H11]+;91.0547:[C7H5+H]+H+;93.0695:[C7H9]+;95.0855:[C7H12-H]+;105.0693:[C8H10-H]+;107.086:[C8H11]+;109.102:[C8H12]+H+;111.0806:[C7H10O]+H+;115.054:[C9H9-2H]+;117.0685:[C9H9]+;119.0877:[C9H9+H]+H+;121.1007:[C9H13]+;123.0804:[C8H8O+2H]+H+;130.0752:[C10H11-H]+;131.0856:[C10H11]+;133.1011:[C10H11+H]+H+;135.1169:[C10H16-H]+;143.0856:[C11H13-2H]+;145.1013:[C11H13]+;159.117:[C12H14]+H+;161.1318:[C12H14+2H]+H+;163.1127:[C11H15O]+;173.132:[C13H17]+;201.163:[C15H20]+H+;202.1665:[C15H20+H]+H+ UHFFFAOYSA BTXSROVNGICYFE 958.6478794226103 79.0215_146.9;79.054_193.9;81.0696_323.2;83.0869_323.2;91.0547_734.6;93.0695_323.2;95.0855_293.8;105.0693_470.1;107.086_208.6;109.102_199.8;111.0806_675.8;115.054_173.4;117.0685_258.6;119.0877_138.1;121.1007_352.6;123.0804_117.5;130.0752_135.2;131.0856_293.8;133.1011_249.8;135.1169_185.1;143.0856_126.3;145.1013_617.0;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 28 59 623 623_CNP0239372 0.8314630799576669 0.8558300139590646 InChI=1S/C15H22O/c1-11(2)6-5-7-13(4)14-10-12(3)8-9-15(14)16/h6,8-10,13,16H,5,7H2,1-4H3 1672.0;1572.0;1572.0;348.0;808.0;1572.0;796.0;1672.0;1572.0;1572.0;1572.0;908.0;708.0;808.0;1572.0;896.0;808.0;708.0;808.0;1324.0;908.0;708.0;972.0;1172.0;348.0;1584.0;360.0;460.0 2 79.0215:[c]([c][c][c])[c][O];79.054:[c][c]c([C])[c][c];81.0696:[C]([C])[C]([C])[c][c];83.0869:[C]([C][C])=C([C])[C];91.0547:[c]1[c]c([C])[c][c][c]1;93.0695:c([C])([c])[c][c][C][C];95.0855:[C]([C][C][C][C])=[C][C];105.0693:[c][c]c([C])[c][c][C][C];107.086:c([C])([c])[c][c][C]([C])[C];109.102:[C]([C])[C]([C])[c][c][c][C];111.0806:[C]([C])[C]([C])[c]c([c])[O];115.054:[c]1[c]c([C])[c]c([C][C])[c]1;117.0685:[c]1[c]c([C])[c]c([C][C])[c]1;119.0877:[c]1[c]c([C])[c]c([C][C])[c]1;121.1007:[C]([C])[C]([C])[c][c]c([C])[c];123.0804:[c]1[c][c][c]c([C][C])c1[O];130.0752:[c]1[c]c([C])[c]c([C]([C])[C])[c]1;131.0856:[c]1[c]c([C])[c]c([C]([C])[C])[c]1;133.1011:[c]1[c]c([C])[c]c([C]([C])[C])[c]1;135.1169:[C]([C][C][C]([C])[c][c])=C([C])[C];143.0856:[C]([C])[C]([C])c1[c]c([C])[c][c][c]1;145.1013:[C]([C])[C]([C])c1[c]c([C])[c][c][c]1;159.117:[C][C][C][C]([C])c1[c]c([C])[c][c][c]1;161.1318:[C][C][C][C]([C])c1[c]c([C])[c][c][c]1;163.1127:[C]([C])[C]([C])c1[c]c([C])[c][c]c1[O];173.132:[C]([C][C][C]([C])c([c])[c][c][c])=C([C])[C];201.163:[C]([C][C][C]([C])c1[c]c([C])[c][c][c]1)=C([C])[C];202.1665:[C]([C][C][C]([C])c1[c]c([C])[c][c][c]1)=C([C])[C] 218.167065324 CNP0293391 C15H22O 79.0215:[C5H4O-H]+;79.054:[C6H6]+H+;81.0696:[C6H9]+;83.0869:[C6H11]+;91.0547:[C7H5+H]+H+;93.0695:[C7H9]+;95.0855:[C7H12-H]+;105.0693:[C8H10-H]+;107.086:[C8H11]+;109.102:[C8H12]+H+;111.0806:[C7H10O]+H+;115.054:[C9H9-2H]+;117.0685:[C9H9]+;119.0877:[C9H9+H]+H+;121.1007:[C9H13]+;123.0804:[C8H8O+2H]+H+;130.0752:[C10H11-H]+;131.0856:[C10H11]+;133.1011:[C10H11+H]+H+;135.1169:[C10H16-H]+;143.0856:[C11H13-2H]+;145.1013:[C11H13]+;159.117:[C12H14]+H+;161.1318:[C12H14+2H]+H+;163.1127:[C11H15O]+;173.132:[C13H17]+;201.163:[C15H20]+H+;202.1665:[C15H20+H]+H+ UHFFFAOYSA ZLXULPSGBWOBBE 958.6478794226103 79.0215_146.9;79.054_193.9;81.0696_323.2;83.0869_323.2;91.0547_734.6;93.0695_323.2;95.0855_293.8;105.0693_470.1;107.086_208.6;109.102_199.8;111.0806_675.8;115.054_173.4;117.0685_258.6;119.0877_138.1;121.1007_352.6;123.0804_117.5;130.0752_135.2;131.0856_293.8;133.1011_249.8;135.1169_185.1;143.0856_126.3;145.1013_617.0;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 28 59 623 623_CNP0293391 0.8313707148188413 0.8550809887255683 InChI=1S/C15H22O/c1-11(2)6-5-7-12(3)14-8-9-15(16)13(4)10-14/h6,8-10,12,16H,5,7H2,1-4H3 1672.0;1572.0;1572.0;348.0;808.0;1572.0;796.0;1672.0;1572.0;1572.0;1672.0;908.0;708.0;808.0;1572.0;896.0;808.0;708.0;808.0;1324.0;908.0;708.0;972.0;1172.0;348.0;1584.0;360.0;460.0 2 79.0215:[c]([c])c([c][c])[O];79.054:[c][c]c([c])[C][C];81.0696:[C]([C])[C]([C])[c][c];83.0869:[C]([C][C])=C([C])[C];91.0547:[c]1[c][c][c]c([C])[c]1;93.0695:[c][c]c([c])[C]([C])[C];95.0855:[C]([C][C][C][C])=[C][C];105.0693:[c][c]c([c][c][C])[C][C];107.086:[C]([C])[C]([C])c([c][c])[c];109.102:[C]([C])[C]([C])[c][c][c][C];111.0806:[c]([c][c][C]([C])[C])[c][O];115.054:[c]1[c]c([c]c([C])[c]1)[C][C];117.0685:[c]1[c]c([c]c([C])[c]1)[C][C];119.0877:[c]1[c]c([c]c([C])[c]1)[C][C];121.1007:[C]([C])[C]([C])c([c])[c][c][C];123.0804:[c]1[c]c([c]c([C])c1[O])[C];130.0752:[c]1[c]c([c]c([C])[c]1)[C]([C])[C];131.0856:[c]1[c]c([c]c([C])[c]1)[C]([C])[C];133.1011:[c]1[c]c([c]c([C])[c]1)[C]([C])[C];135.1169:[C]([C][C][C]([C])[c][c])=C([C])[C];143.0856:[C]([C])[C]([C])c1[c][c][c]c([C])[c]1;145.1013:[C]([C])[C]([C])c1[c][c][c]c([C])[c]1;159.117:[C][C][C][C]([C])c1[c][c][c]c([C])[c]1;161.1318:[C][C][C][C]([C])c1[c][c][c]c([C])[c]1;163.1127:[C]([C])[C]([C])c1[c][c]c(c([C])[c]1)[O];173.132:[C]([C][C][C]([C])c([c][c][c])[c])=C([C])[C];201.163:[C]([C][C][C]([C])c1[c][c][c]c([C])[c]1)=C([C])[C];202.1665:[C]([C][C][C]([C])c1[c][c][c]c([C])[c]1)=C([C])[C] 218.167065324 CNP0314840 C15H22O 79.0215:[C5H4O-H]+;79.054:[C6H7]+;81.0696:[C6H9]+;83.0869:[C6H11]+;91.0547:[C7H5+H]+H+;93.0695:[C7H9]+;95.0855:[C7H12-H]+;105.0693:[C8H10-H]+;107.086:[C8H11]+;109.102:[C8H12]+H+;111.0806:[C7H9O+H]+H+;115.054:[C9H9-2H]+;117.0685:[C9H9]+;119.0877:[C9H9+H]+H+;121.1007:[C9H13]+;123.0804:[C8H8O+2H]+H+;130.0752:[C10H11-H]+;131.0856:[C10H11]+;133.1011:[C10H11+H]+H+;135.1169:[C10H16-H]+;143.0856:[C11H13-2H]+;145.1013:[C11H13]+;159.117:[C12H14]+H+;161.1318:[C12H14+2H]+H+;163.1127:[C11H15O]+;173.132:[C13H17]+;201.163:[C15H20]+H+;202.1665:[C15H20+H]+H+ UHFFFAOYSA AHRNUZBHBAHMHY 957.8088676562392 79.0215_146.9;79.054_193.9;81.0696_323.2;83.0869_323.2;91.0547_734.6;93.0695_323.2;95.0855_293.8;105.0693_470.1;107.086_208.6;109.102_199.8;111.0806_675.8;115.054_173.4;117.0685_258.6;119.0877_138.1;121.1007_352.6;123.0804_117.5;130.0752_135.2;131.0856_293.8;133.1011_249.8;135.1169_185.1;143.0856_126.3;145.1013_617.0;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 28 59 623 623_CNP0314840 0.8315203026928655 0.8549574039517146 InChI=1S/C15H22O/c1-11(2)6-5-7-13(4)14-9-8-12(3)10-15(14)16/h5-6,8-11,13,16H,7H2,1-4H3 1672.0;1572.0;1572.0;348.0;808.0;1572.0;796.0;1672.0;1572.0;1572.0;1672.0;908.0;708.0;808.0;1572.0;896.0;808.0;708.0;808.0;1324.0;1172.0;1072.0;972.0;808.0;1572.0;612.0;1584.0;360.0;460.0 2 79.0215:[c][c][c][c][c][O];79.054:[c]([c]c([C])[c])[c];81.0696:[c]([c])[c][C]([C])[C];83.0869:[C](=[C][C])[C]([C])[C];91.0547:[c]1[c]c([C])[c][c][c]1;93.0695:[C]=[C][C][C]([C])[c][c];95.0855:[C](=[C][C][C][C])[C][C];105.0693:[C]=[C][C][C]([C])[c][c][c];107.086:[c]([c][c][C])[c][C]([C])[C];109.102:[C](=[C][C][C]([C])[c])[C][C];111.0806:[C]([C])([C])c([c])c([c])[O];115.054:[c]1[c]c([C])[c][c]c1[C][C];117.0685:[c]1[c]c([C])[c][c]c1[C][C];119.0877:[c]1[c]c([C])[c][c]c1[C][C];121.1007:[c]([c]c([C])[c])[c][C]([C])[C];123.0804:[c]1[c][c][c]c(c1[C][C])[O];130.0752:[c]1[c]c([C])[c][c]c1[C]([C])[C];131.0856:[c]1[c]c([C])[c][c]c1[C]([C])[C];133.1011:[c]1[c]c([C])[c][c]c1[C]([C])[C];135.1169:[C](=[C][C][C]([C])[c][c])[C]([C])[C];142.0793:[C]([C])[C]([C])c1[c][c]c([C])[c][c]1;143.0856:[C]([C])[C]([C])c1[c][c]c([C])[c][c]1;145.1013:[C]([C])[C]([C])c1[c][c]c([C])[c][c]1;159.117:[C]=[C][C][C]([C])c1[c][c]c([C])[c][c]1;161.1318:[C](=[C][C][C]([C])[c][c][c][c][C])[C][C];163.1127:[C]([C])[C]([C])c1[c][c]c([C])[c]c1[O];173.132:[C](=[C][C][C]([C])c([c][c])[c][c])[C]([C])[C];201.163:[C](=[C][C][C]([C])c1[c][c]c([C])[c][c]1)[C]([C])[C];202.1665:[C](=[C][C][C]([C])c1[c][c]c([C])[c][c]1)[C]([C])[C] 218.167065324 CNP0184654 C15H22O 79.0215:[C5H4O-H]+;79.054:[C6H6]+H+;81.0696:[C6H8]+H+;83.0869:[C6H11]+;91.0547:[C7H5+H]+H+;93.0695:[C7H9]+;95.0855:[C7H12-H]+;105.0693:[C8H10-H]+;107.086:[C8H11]+;109.102:[C8H12]+H+;111.0806:[C7H9O+H]+H+;115.054:[C9H9-2H]+;117.0685:[C9H9]+;119.0877:[C9H9+H]+H+;121.1007:[C9H12]+H+;123.0804:[C8H8O+2H]+H+;130.0752:[C10H11-H]+;131.0856:[C10H11]+;133.1011:[C10H11+H]+H+;135.1169:[C10H16-H]+;142.0793:[C11H12-2H]+;143.0856:[C11H12-H]+;145.1013:[C11H12]+H+;159.117:[C12H13+H]+H+;161.1318:[C12H17]+;163.1127:[C11H14O]+H+;173.132:[C13H17]+;201.163:[C15H20]+H+;202.1665:[C15H20+H]+H+ UHFFFAOYSA IPNSRKDNQVFFHJ 957.6704356318286 79.0215_146.9;79.054_193.9;81.0696_323.2;83.0869_323.2;91.0547_734.6;93.0695_323.2;95.0855_293.8;105.0693_470.1;107.086_208.6;109.102_199.8;111.0806_675.8;115.054_173.4;117.0685_258.6;119.0877_138.1;121.1007_352.6;123.0804_117.5;130.0752_135.2;131.0856_293.8;133.1011_249.8;135.1169_185.1;142.0793_132.2;143.0856_126.3;145.1013_617.0;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 29 59 623 623_CNP0184654 0.8292204781269219 0.8543133680951639 InChI=1S/C15H22O/c1-11-8-9-15(3,12(11)2)14-6-4-13(10-16)5-7-14/h4,7,12,16H,1,5-6,8-10H2,2-3H3 696.0;796.0;696.0;708.0;796.0;696.0;1244.0;1044.0;1144.0;348.0;448.0;1144.0;1044.0;960.0;1144.0;1244.0;1144.0;796.0;696.0;1144.0;1044.0;796.0;796.0;696.0;360.0;460.0 2 79.054:[C]1[C]=[C][C][C]=[C]1;81.0696:[C][C]C(=[C])[C][C];83.0869:[C][C]C(=[C])[C][C];91.0547:[C]1[C]=C([C][C]=[C]1)[C];93.0695:[C]1[C]C(=[C])[C][C]1[C];95.0855:[C]1[C]C(=[C])[C][C]1[C];103.0529:[C]1[C]=[C][C][C]=C1[C][C];105.0693:[C]1[C]=[C][C][C]=C1[C][C];107.086:[C]1[C]=[C][C][C]=C1[C][C];109.102:[C]1[C]C(=[C])[C]([C])[C]1[C];111.0806:[C]1[C]=C([C][C]=[C]1)[C][O];117.0685:[C]1[C]=[C][C][C]=C1[C]([C])[C];119.0877:[C]1[C]C(=[C])[C]C1([C])[C]=[C];121.1007:[C]1[C]C(=[C])[C]([C])C1([C])[C];123.0804:[C]1[C]=C([C][C]=C1[C])[C][O];130.0752:[C]1[C]=[C][C][C]=C1[C]([C])[C][C];131.0856:[C]1[C]=[C][C][C]=C1[C]([C])[C][C];133.1011:[C]1[C]C(=[C])[C]([C])C1([C])[C]=[C];135.1169:[C]1[C]C(=[C])[C]([C])C1([C])[C]=[C];145.1013:[C]1[C]=[C][C][C]=C1C([C])([C])[C][C];159.117:[C]1[C]=[C][C][C]=C1[C]([C])[C]([C])[C]=[C];161.1318:[C]([C])=C([C])C1([C])[C][C]C(=[C])[C]1[C];163.1127:[C]1[C]=C([C][C]=C1[C]([C])[C][C])[C][O];173.132:[C]1[C]=[C][C][C]=C1[C]2[C][C]C(=[C])[C]2[C];201.163:[C]1[C]=C([C][C]=C1C2([C])[C][C]C(=[C])[C]2[C])[C];202.1665:[C]1[C]=C([C][C]=C1C2([C])[C][C]C(=[C])[C]2[C])[C] 218.167065324 CNP0192950 C15H22O 79.054:[C6H6]+H+;81.0696:[C6H10-H]+;83.0869:[C6H10]+H+;91.0547:[C7H7]+;93.0695:[C7H10-H]+;95.0855:[C7H10]+H+;103.0529:[C8H9-2H]+;105.0693:[C8H9]+;107.086:[C8H9+H]+H+;109.102:[C8H13]+;111.0806:[C7H9O+H]+H+;117.0685:[C9H10-H]+;119.0877:[C9H11]+;121.1007:[C9H13]+;123.0804:[C8H9O+H]+H+;130.0752:[C10H12-2H]+;131.0856:[C10H12-H]+;133.1011:[C10H14-H]+;135.1169:[C10H14]+H+;145.1013:[C11H14-H]+;159.117:[C12H14]+H+;161.1318:[C12H18-H]+;163.1127:[C11H16O-H]+;173.132:[C13H16]+H+;201.163:[C15H20]+H+;202.1665:[C15H20+H]+H+ UHFFFAOYSA FFSGCOHFSZTTRC 956.949026475706 79.054_193.9;81.0696_323.2;83.0869_323.2;91.0547_734.6;93.0695_323.2;95.0855_293.8;103.0529_155.7;105.0693_470.1;107.086_208.6;109.102_199.8;111.0806_675.8;117.0685_258.6;119.0877_138.1;121.1007_352.6;123.0804_117.5;130.0752_135.2;131.0856_293.8;133.1011_249.8;135.1169_185.1;145.1013_617.0;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 26 59 623 623_CNP0192950 0.879760123854291 0.8524476840571776 InChI=1S/C15H22O/c1-9-4-5-15(3,10(9)2)14-7-12-11(8-16)6-13(12)14/h6,10,12-14,16H,1,4-5,7-8H2,2-3H3 696.0;796.0;696.0;708.0;796.0;696.0;1244.0;1044.0;1044.0;348.0;448.0;1144.0;1044.0;796.0;1144.0;1244.0;1144.0;1044.0;796.0;1144.0;1044.0;796.0;796.0;696.0;360.0;460.0 2 79.054:[C]1=[C][C]2[C]1[C][C]2;81.0696:[C][C]C(=[C])[C][C];83.0869:[C][C]C(=[C])[C][C];91.0547:C1(=[C][C]2[C]1[C][C]2)[C];93.0695:[C]1[C]C(=[C])[C][C]1[C];95.0855:[C]1[C]C(=[C])[C][C]1[C];103.0529:[C]1=[C][C]2[C]1[C][C]2[C][C];105.0693:[C]1=[C][C]2[C]1[C][C]2[C][C];107.086:[C]1[C]C(=[C])[C]C1([C])[C];109.102:[C]1[C]C(=[C])[C]([C])[C]1[C];111.0806:C1(=[C][C]2[C]1[C][C]2)[C][O];117.0685:[C]1=[C][C]2[C]1[C][C]2[C]([C])[C];119.0877:[C]1=[C][C]2[C]1[C][C]2[C]([C])[C];121.1007:[C]1[C]C(=[C])[C]([C])C1([C])[C];123.0804:C1(=[C][C]2[C]1[C][C]2[C])[C][O];130.0752:[C]([C])[C]([C])[C]1[C][C]2[C]=[C][C]21;131.0856:[C]([C])[C]([C])[C]1[C][C]2[C]=[C][C]21;133.1011:[C]([C])[C]([C])[C]1[C][C]2[C]=[C][C]21;135.1169:[C]1[C]C(=[C])[C]([C])C1([C])[C][C];145.1013:[C]([C])C([C])([C])[C]1[C][C]2[C]=[C][C]21;159.117:[C](=[C])[C]([C])[C]([C])[C]1[C][C]2[C]=[C][C]21;161.1318:[C]1[C]C(=[C])[C]([C])C1([C])[C]2[C][C][C]2;163.1127:[C]([C])[C]([C])[C]1[C][C]2C(=[C][C]21)[C][O];173.132:[C]1[C]C(=[C])[C]([C])[C]1[C]2[C][C]3[C]=[C][C]32;201.163:[C]1[C]C(=[C])[C]([C])C1([C])[C]2[C][C]3C(=[C][C]32)[C];202.1665:[C]1[C]C(=[C])[C]([C])C1([C])[C]2[C][C]3C(=[C][C]32)[C] 218.167065324 CNP0139420 C15H22O 79.054:[C6H6]+H+;81.0696:[C6H10-H]+;83.0869:[C6H10]+H+;91.0547:[C7H7]+;93.0695:[C7H10-H]+;95.0855:[C7H10]+H+;103.0529:[C8H9-2H]+;105.0693:[C8H9]+;107.086:[C8H11]+;109.102:[C8H13]+;111.0806:[C7H9O+H]+H+;117.0685:[C9H10-H]+;119.0877:[C9H10]+H+;121.1007:[C9H14-H]+;123.0804:[C8H9O+H]+H+;130.0752:[C10H12-2H]+;131.0856:[C10H12-H]+;133.1011:[C10H12]+H+;135.1169:[C10H16-H]+;145.1013:[C11H14-H]+;159.117:[C12H14]+H+;161.1318:[C12H18-H]+;163.1127:[C11H16O-H]+;173.132:[C13H16]+H+;201.163:[C15H20]+H+;202.1665:[C15H20+H]+H+ UHFFFAOYSA RYPZBJYEIAAUNP 954.8592025416116 79.054_193.9;81.0696_323.2;83.0869_323.2;91.0547_734.6;93.0695_323.2;95.0855_293.8;103.0529_155.7;105.0693_470.1;107.086_208.6;109.102_199.8;111.0806_675.8;117.0685_258.6;119.0877_138.1;121.1007_352.6;123.0804_117.5;130.0752_135.2;131.0856_293.8;133.1011_249.8;135.1169_185.1;145.1013_617.0;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 26 59 623 623_CNP0139420 1.0 0.8487359081012845 InChI=1S/C15H22O/c1-9(2)12-6-5-11(4)15-13(12)7-10(3)8-14(15)16/h7-9,11-12,16H,5-6H2,1-4H3 1920.0;2384.0;2020.0;796.0;1256.0;1572.0;1244.0;2120.0;1672.0;1572.0;1572.0;1672.0;1156.0;1056.0;1256.0;1572.0;1572.0;1256.0;1056.0;1056.0;1256.0;1324.0;1256.0;1156.0;1056.0;808.0;1256.0;696.0;1056.0;360.0;460.0 2 79.0215:[c]([c])[c]c([c])[O];79.054:[C]([C])([C])[C][c][c];81.0696:[C]([C])([C])[C]([C])[c];83.0869:[C]([C])[C][C]([C])[C];91.0547:c1([C])[c][c][c][c][c]1;93.0695:[C]1[C][C]([C])[c][c][C]1;95.0855:[C]([C][C][C])[C][C][C];103.0529:c([C])([c][c][c][C][C])[c];105.0693:[C]1[C][C]([C])[c]c([c])[C]1;107.086:[C]1[C][C]([C])[c]c([c])[C]1;109.102:[C]([C])([C])[C][c][c][c][C];111.0806:[c]([C])[c]c([c][C][C])[O];115.054:c1([C])[c][c]c([C][C])[c][c]1;117.0685:c1([C])[c][c]c([C][C])[c][c]1;119.0877:c1([C])[c][c]c([C][C])[c][c]1;121.1007:[C]1[C][C]([C])[c][c][C]1[C][C];123.0804:[C]1[C][C]([C])c([c][C]1)[c][O];128.0624:c1([C])[c][c]c([C]([C])[C])[c][c]1;130.0752:c1([C])[c][c]c([C]([C])[C])[c][c]1;131.0856:c1([C])[c][c]c([C]([C])[C])[c][c]1;133.1011:c1([C])[c][c]c([C]([C])[C])[c][c]1;135.1169:[C]1[C][C]([C])[c][c][C]1[C]([C])[C];142.0793:[C][C][C]([C])c1[c][c]c([C])[c][c]1;143.0856:[C][C][C]([C])c1[c][c]c([C])[c][c]1;145.1013:[C][C][C]([C])c1[c][c]c([C])[c][c]1;159.117:[C]1[C][C]([C])c2c([c]c([C])[c][c]2)[C]1;161.1318:[C]([C])([C])[C]([C])c1[c]c([C])[c][c][c]1;163.1127:[C][C][C]([C])c1[c][c]c([C])[c]c1[O];173.132:[C]([C])([C])[C]c1[c]c([C])[c][c]c1[C][C];201.163:[C]1[C][C]([C])c2c([c]c([C])[c][c]2)[C]1[C]([C])[C];202.1665:[C]1[C][C]([C])c2c([c]c([C])[c][c]2)[C]1[C]([C])[C] 218.167065324 CNP0111431 C15H22O 79.0215:[C5H3O]+;79.054:[C6H9-2H]+;81.0696:[C6H10-H]+;83.0869:[C6H12-H]+;91.0547:[C7H4+2H]+H+;93.0695:[C7H9]+;95.0855:[C7H13-2H]+;103.0529:[C8H9-2H]+;105.0693:[C8H10-H]+;107.086:[C8H10]+H+;109.102:[C8H12]+H+;111.0806:[C7H9O+H]+H+;115.054:[C9H8-H]+;117.0685:[C9H8]+H+;119.0877:[C9H8+2H]+H+;121.1007:[C9H13]+;123.0804:[C8H10O]+H+;128.0624:[C10H10-2H]+;130.0752:[C10H10]+;131.0856:[C10H10]+H+;133.1011:[C10H10+2H]+H+;135.1169:[C10H16-H]+;142.0793:[C11H12-2H]+;143.0856:[C11H12-H]+;145.1013:[C11H12]+H+;159.117:[C12H13+H]+H+;161.1318:[C12H14+2H]+H+;163.1127:[C11H14O]+H+;173.132:[C13H16]+H+;201.163:[C15H20]+H+;202.1665:[C15H20+H]+H+ UHFFFAOYSA FDMKIGKOMRSCAW 950.7015005552696 79.0215_146.9;79.054_193.9;81.0696_323.2;83.0869_323.2;91.0547_734.6;93.0695_323.2;95.0855_293.8;103.0529_155.7;105.0693_470.1;107.086_208.6;109.102_199.8;111.0806_675.8;115.054_173.4;117.0685_258.6;119.0877_138.1;121.1007_352.6;123.0804_117.5;128.0624_352.6;130.0752_135.2;131.0856_293.8;133.1011_249.8;135.1169_185.1;142.0793_132.2;143.0856_126.3;145.1013_617.0;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 31 59 623 623_CNP0111431 0.8234870377638118 0.8484007264103621 InChI=1S/C15H22O/c1-9(2)12-6-5-10(3)13-8-15(16)11(4)7-14(12)13/h7-10,12,16H,5-6H2,1-4H3 2120.0;2020.0;1572.0;796.0;1256.0;1572.0;1244.0;2120.0;1672.0;1572.0;1572.0;1920.0;1156.0;1056.0;1256.0;1572.0;1572.0;1256.0;1056.0;1056.0;1256.0;1324.0;1256.0;1156.0;1056.0;808.0;1256.0;696.0;1056.0;360.0;460.0 2 79.0215:c([C])([c][c])[c][O];79.054:[c]([C])[c][c][c][c];81.0696:[C]([C])([C])[C][c][c];83.0869:[C]([C])[C][C]([C])[C];91.0547:c1([C])[c][c][c][c][c]1;93.0695:[C]1[C][C]([C])[c][c][C]1;95.0855:[C]([C][C][C])[C][C][C];103.0529:[C]([C])c([c])[c][c][c][C];105.0693:[C]1[C][C]([C])c([c])[c][C]1;107.086:[C]1[C][C]([C])c([c])[c][C]1;109.102:[C]([C])[C]([C]([C])[C])[c][c];111.0806:[C][C][C]([C])[c][c][c][O];115.054:[C]([C])c1[c][c]c([C])[c][c]1;117.0685:[C]([C])c1[c][c]c([C])[c][c]1;119.0877:[C]([C])c1[c][c]c([C])[c][c]1;121.1007:[C]1[C][C]([C])[c][c][C]1[C][C];123.0804:[C]([C])([C])[c][c]c([c][C])[O];128.0624:[C]([C])([C])c1[c][c]c([C])[c][c]1;130.0752:[C]([C])([C])c1[c][c]c([C])[c][c]1;131.0856:[C]([C])([C])c1[c][c]c([C])[c][c]1;133.1011:[C]([C])([C])c1[c][c]c([C])[c][c]1;135.1169:[C]1[C][C]([C])[c][c][C]1[C]([C])[C];142.0793:[C]([C])([C])[C]c1[c]c([C])[c][c][c]1;143.0856:[C]([C])([C])[C]c1[c]c([C])[c][c][c]1;145.1013:[C]([C])([C])[C]c1[c]c([C])[c][c][c]1;159.117:[C]1[C][C]([C])c2[c][c]c([C])[c]c2[C]1;161.1318:[C]([C])([C])[C]([C])c1[c]c([C])[c][c][c]1;163.1127:[C]([C])([C])[C]c1[c]c([C])c([c][c]1)[O];173.132:[C]([C])([C])[C]c1[c]c([C])[c][c]c1[C][C];201.163:[C]1[C][C]([C])c2[c][c]c([C])[c]c2[C]1[C]([C])[C];202.1665:[C]1[C][C]([C])c2[c][c]c([C])[c]c2[C]1[C]([C])[C] 218.167065324 CNP0288301 C15H22O 79.0215:[C5H5O-2H]+;79.054:[C6H5+H]+H+;81.0696:[C6H9]+;83.0869:[C6H12-H]+;91.0547:[C7H4+2H]+H+;93.0695:[C7H9]+;95.0855:[C7H13-2H]+;103.0529:[C8H9-2H]+;105.0693:[C8H10-H]+;107.086:[C8H10]+H+;109.102:[C8H13]+;111.0806:[C7H10O]+H+;115.054:[C9H8-H]+;117.0685:[C9H8]+H+;119.0877:[C9H8+2H]+H+;121.1007:[C9H13]+;123.0804:[C8H11O]+;128.0624:[C10H10-2H]+;130.0752:[C10H10]+;131.0856:[C10H10]+H+;133.1011:[C10H10+2H]+H+;135.1169:[C10H16-H]+;142.0793:[C11H12-2H]+;143.0856:[C11H12-H]+;145.1013:[C11H12]+H+;159.117:[C12H13+H]+H+;161.1318:[C12H14+2H]+H+;163.1127:[C11H14O]+H+;173.132:[C13H16]+H+;201.163:[C15H20]+H+;202.1665:[C15H20+H]+H+ UHFFFAOYSA UTBFITAKBXMXCZ 950.3260507439948 79.0215_146.9;79.054_193.9;81.0696_323.2;83.0869_323.2;91.0547_734.6;93.0695_323.2;95.0855_293.8;103.0529_155.7;105.0693_470.1;107.086_208.6;109.102_199.8;111.0806_675.8;115.054_173.4;117.0685_258.6;119.0877_138.1;121.1007_352.6;123.0804_117.5;128.0624_352.6;130.0752_135.2;131.0856_293.8;133.1011_249.8;135.1169_185.1;142.0793_132.2;143.0856_126.3;145.1013_617.0;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 31 59 623 623_CNP0288301 0.8238807791590899 0.8483923782651428 InChI=1S/C15H22O/c1-9(2)12-7-5-10(3)13-8-6-11(4)15(16)14(12)13/h6,8-10,12,16H,5,7H2,1-4H3 2020.0;1672.0;1572.0;796.0;1256.0;1572.0;1244.0;2120.0;1672.0;1572.0;1772.0;1920.0;1156.0;1056.0;1256.0;1572.0;1572.0;1256.0;1056.0;1056.0;1256.0;1324.0;1256.0;1156.0;1056.0;808.0;1256.0;696.0;1056.0;360.0;460.0 2 79.0215:[c]([C])c([c][c])[O];79.054:[c]([c])[c][C]([C])[C];81.0696:[c]([c])[c][C]([C])[C];83.0869:[C]([C])[C][C]([C])[C];91.0547:[c]1[c]c([C])[c][c][c]1;93.0695:[C]1[C][C]([C])[c][c][C]1;95.0855:[C]([C][C][C])[C][C][C];103.0529:[c]([c][c][C])c([C][C])[c];105.0693:[C]1[C][C]([C])c([c])[c][C]1;107.086:[C]1[C][C]([C])c([c])[c][C]1;109.102:[C]1[C][C]([C])c([c])[c][C]1;111.0806:[C]([C])([C])[C]([C])[c][c][O];115.054:[c]1[c]c([C])[c][c]c1[C][C];117.0685:[c]1[c]c([C])[c][c]c1[C][C];119.0877:[c]1[c]c([C])[c][c]c1[C][C];121.1007:[C]1[C][C]([C])[c][c][C]1[C][C];123.0804:[C]1[C][C]([C])[c]c([C]1)[c][O];128.0624:[c]1[c]c([C])[c][c]c1[C]([C])[C];130.0752:[c]1[c]c([C])[c][c]c1[C]([C])[C];131.0856:[c]1[c]c([C])[c][c]c1[C]([C])[C];133.1011:[c]1[c]c([C])[c][c]c1[C]([C])[C];135.1169:[C]1[C][C]([C])[c][c][C]1[C]([C])[C];142.0793:[c]1[c]c([C])[c]c([C][C]([C])[C])[c]1;143.0856:[c]1[c]c([C])[c]c([C][C]([C])[C])[c]1;145.1013:[c]1[c]c([C])[c]c([C][C]([C])[C])[c]1;159.117:[C]1[C][C]([C])c2[c][c]c([C])[c]c2[C]1;161.1318:[c]1[c]c([C])[c]c([C]([C])[C]([C])[C])[c]1;163.1127:[c]1[c]c([C])c(c([C][C]([C])[C])[c]1)[O];173.132:[c]1[c]c([C])[c]c([C][C]([C])[C])c1[C][C];201.163:[C]1[C][C]([C])c2[c][c]c([C])[c]c2[C]1[C]([C])[C];202.1665:[C]1[C][C]([C])c2[c][c]c([C])[c]c2[C]1[C]([C])[C] 218.167065324 CNP0308301 C15H22O 79.0215:[C5H4O-H]+;79.054:[C6H8-H]+;81.0696:[C6H8]+H+;83.0869:[C6H12-H]+;91.0547:[C7H4+2H]+H+;93.0695:[C7H9]+;95.0855:[C7H13-2H]+;103.0529:[C8H9-2H]+;105.0693:[C8H10-H]+;107.086:[C8H10]+H+;109.102:[C8H10+2H]+H+;111.0806:[C7H11O]+;115.054:[C9H8-H]+;117.0685:[C9H8]+H+;119.0877:[C9H8+2H]+H+;121.1007:[C9H13]+;123.0804:[C8H10O]+H+;128.0624:[C10H10-2H]+;130.0752:[C10H10]+;131.0856:[C10H10]+H+;133.1011:[C10H10+2H]+H+;135.1169:[C10H16-H]+;142.0793:[C11H12-2H]+;143.0856:[C11H12-H]+;145.1013:[C11H12]+H+;159.117:[C12H13+H]+H+;161.1318:[C12H14+2H]+H+;163.1127:[C11H14O]+H+;173.132:[C13H16]+H+;201.163:[C15H20]+H+;202.1665:[C15H20+H]+H+ UHFFFAOYSA YXYMGKMWKSMRAB 950.316699667752 79.0215_146.9;79.054_193.9;81.0696_323.2;83.0869_323.2;91.0547_734.6;93.0695_323.2;95.0855_293.8;103.0529_155.7;105.0693_470.1;107.086_208.6;109.102_199.8;111.0806_675.8;115.054_173.4;117.0685_258.6;119.0877_138.1;121.1007_352.6;123.0804_117.5;128.0624_352.6;130.0752_135.2;131.0856_293.8;133.1011_249.8;135.1169_185.1;142.0793_132.2;143.0856_126.3;145.1013_617.0;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 31 59 623 623_CNP0308301 0.8233366942487714 0.8474577810655033 InChI=1S/C15H22O/c1-11-6-7-12(13(16)10-11)15(4)9-5-8-14(15,2)3/h6-7,10,16H,5,8-9H2,1-4H3 1672.0;1572.0;1244.0;796.0;808.0;1920.0;796.0;2120.0;1920.0;1672.0;1572.0;1920.0;1156.0;1056.0;1256.0;1572.0;1920.0;1256.0;1056.0;1056.0;1256.0;1324.0;1256.0;1156.0;1056.0;1056.0;1256.0;696.0;1056.0;360.0;460.0 2 79.0215:[c][c][c][c][c][O];79.054:[c]([c]c([C])[c])[c];81.0696:C([C])([C])([C])[C][C];83.0869:[C]([C][C])[C]([C])[C];91.0547:[c]1[c]c([C])[c][c][c]1;93.0695:[c]([c][c][C])[c][C][C];95.0855:[C]1[C][C][C]([C])[C]1[C];103.0529:[c]([c]c([C])[c])[c][C][C];105.0693:[c]([c]c([C])[c])[c][C][C];107.086:[C]1[C][C]C([C])([c])[C]1[C];109.102:[C]1[C][C]C([C])([c])[C]1[C];111.0806:[c]([c][C]([C])[C]([C])[C])[O];115.054:[c]1[c]c([C])[c][c]c1[C][C];117.0685:[c]1[c]c([C])[c][c]c1[C][C];119.0877:[c]1[c]c([C])[c][c]c1[C][C];121.1007:[C]1[C][C]C([C])([c][c])[C]1[C];123.0804:c([c])([c][O])[C]([C])[C]([C])[C];128.0624:[c]1[c]c([C])[c][c]c1[C]([C])[C];130.0752:[c]1[c]c([C])[c][c]c1[C]([C])[C];131.0856:[c]1[c]c([C])[c][c]c1[C]([C])[C];133.1011:[c]1[c]c([C])[c][c]c1[C]([C])[C];135.1169:[C]1[C][C]C([C])([c][c])C1([C])[C];142.0793:[c]1[c]c([C])[c][c]c1[C]([C])[C][C];143.0856:[c]1[c]c([C])[c][c]c1[C]([C])[C][C];145.1013:[c]1[c]c([C])[c][c]c1[C]([C])[C][C];159.117:[c]1[c]c([C])[c][c]c1[C]([C])[C]([C])[C];161.1318:[c]1[c]c([C])[c][c]c1[C]([C])[C]([C])[C];163.1127:[c]1[c]c([C])[c]c(c1[C]([C])[C][C])[O];173.132:[c]1[c]c([C])[c][c]c1[C]([C])C([C])([C])[C];201.163:[c]1[c]c([C])[c][c]c1C2([C])[C][C][C]C2([C])[C];202.1665:[c]1[c]c([C])[c][c]c1C2([C])[C][C][C]C2([C])[C] 218.167065324 CNP0185244 C15H22O 79.0215:[C5H4O-H]+;79.054:[C6H6]+H+;81.0696:[C6H11-2H]+;83.0869:[C6H12-H]+;91.0547:[C7H5+H]+H+;93.0695:[C7H8]+H+;95.0855:[C7H12-H]+;103.0529:[C8H9-2H]+;105.0693:[C8H9]+;107.086:[C8H12-H]+;109.102:[C8H12]+H+;111.0806:[C7H10O]+H+;115.054:[C9H8-H]+;117.0685:[C9H8]+H+;119.0877:[C9H8+2H]+H+;121.1007:[C9H13]+;123.0804:[C8H11O]+;128.0624:[C10H10-2H]+;130.0752:[C10H10]+;131.0856:[C10H10]+H+;133.1011:[C10H10+2H]+H+;135.1169:[C10H16-H]+;142.0793:[C11H12-2H]+;143.0856:[C11H12-H]+;145.1013:[C11H12]+H+;159.117:[C12H14]+H+;161.1318:[C12H14+2H]+H+;163.1127:[C11H14O]+H+;173.132:[C13H16]+H+;201.163:[C15H20]+H+;202.1665:[C15H20+H]+H+ UHFFFAOYSA VQLLQDRYEGRKDE 949.2698216558392 79.0215_146.9;79.054_193.9;81.0696_323.2;83.0869_323.2;91.0547_734.6;93.0695_323.2;95.0855_293.8;103.0529_155.7;105.0693_470.1;107.086_208.6;109.102_199.8;111.0806_675.8;115.054_173.4;117.0685_258.6;119.0877_138.1;121.1007_352.6;123.0804_117.5;128.0624_352.6;130.0752_135.2;131.0856_293.8;133.1011_249.8;135.1169_185.1;142.0793_132.2;143.0856_126.3;145.1013_617.0;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 31 59 623 623_CNP0185244 0.8249051591802526 0.8474577810655033 InChI=1S/C15H22O/c1-11-6-7-13(16)12(10-11)15(4)9-5-8-14(15,2)3/h6-7,10,16H,5,8-9H2,1-4H3 1672.0;1572.0;1244.0;796.0;808.0;1920.0;796.0;2120.0;1920.0;1672.0;1572.0;1920.0;1156.0;1056.0;1256.0;1572.0;1920.0;1256.0;1056.0;1056.0;1256.0;1324.0;1256.0;1156.0;1056.0;1056.0;1256.0;696.0;1056.0;360.0;460.0 2 79.0215:[c]([c][c][c])[c][O];79.054:[c][c]c([C])[c][c];81.0696:C([C])([C])([C])[C][C];83.0869:[C]([C][C])[C]([C])[C];91.0547:[c]1[c]c([C])[c][c][c]1;93.0695:c([C])([c])[c][c][C][C];95.0855:[C]1[C][C][C]([C])[C]1[C];103.0529:[c][c]c([C])[c][c][C][C];105.0693:[c][c]c([C])[c][c][C][C];107.086:[C]1[C][C]C([C])([c])[C]1[C];109.102:[C]1[C][C]C([C])([c])[C]1[C];111.0806:[c]([c][C]([C])[C]([C])[C])[O];115.054:[c]1[c]c([C])[c]c([c]1)[C][C];117.0685:[c]1[c]c([C])[c]c([c]1)[C][C];119.0877:[c]1[c]c([C])[c]c([c]1)[C][C];121.1007:[C]1[C][C]C([C])([c][c])[C]1[C];123.0804:c([c])([c][C]([C])[C]([C])[C])[O];128.0624:[c]1[c]c([C])[c]c([c]1)[C]([C])[C];130.0752:[c]1[c]c([C])[c]c([c]1)[C]([C])[C];131.0856:[c]1[c]c([C])[c]c([c]1)[C]([C])[C];133.1011:[c]1[c]c([C])[c]c([c]1)[C]([C])[C];135.1169:[C]1[C][C]C([C])([c][c])C1([C])[C];142.0793:[c]1[c]c([C])[c]c([c]1)[C]([C])[C][C];143.0856:[c]1[c]c([C])[c]c([c]1)[C]([C])[C][C];145.1013:[c]1[c]c([C])[c]c([c]1)[C]([C])[C][C];159.117:[c]1[c]c([C])[c]c([c]1)[C]([C])[C]([C])[C];161.1318:[c]1[c]c([C])[c]c([c]1)[C]([C])[C]([C])[C];163.1127:[c]1[c]c([C])[c]c(c1[O])[C]([C])[C][C];173.132:[c]1[c]c([C])[c]c([c]1)[C]([C])C([C])([C])[C];201.163:[c]1[c]c([C])[c]c([c]1)C2([C])[C][C][C]C2([C])[C];202.1665:[c]1[c]c([C])[c]c([c]1)C2([C])[C][C][C]C2([C])[C] 218.167065324 CNP0281273 C15H22O 79.0215:[C5H4O-H]+;79.054:[C6H6]+H+;81.0696:[C6H11-2H]+;83.0869:[C6H12-H]+;91.0547:[C7H5+H]+H+;93.0695:[C7H8]+H+;95.0855:[C7H12-H]+;103.0529:[C8H9-2H]+;105.0693:[C8H9]+;107.086:[C8H12-H]+;109.102:[C8H12]+H+;111.0806:[C7H10O]+H+;115.054:[C9H8-H]+;117.0685:[C9H8]+H+;119.0877:[C9H8+2H]+H+;121.1007:[C9H13]+;123.0804:[C8H11O]+;128.0624:[C10H10-2H]+;130.0752:[C10H10]+;131.0856:[C10H10]+H+;133.1011:[C10H10+2H]+H+;135.1169:[C10H16-H]+;142.0793:[C11H12-2H]+;143.0856:[C11H12-H]+;145.1013:[C11H12]+H+;159.117:[C12H14]+H+;161.1318:[C12H14+2H]+H+;163.1127:[C11H14O]+H+;173.132:[C13H16]+H+;201.163:[C15H20]+H+;202.1665:[C15H20+H]+H+ UHFFFAOYSA OJURUWLXPJSRPZ 949.2698216558392 79.0215_146.9;79.054_193.9;81.0696_323.2;83.0869_323.2;91.0547_734.6;93.0695_323.2;95.0855_293.8;103.0529_155.7;105.0693_470.1;107.086_208.6;109.102_199.8;111.0806_675.8;115.054_173.4;117.0685_258.6;119.0877_138.1;121.1007_352.6;123.0804_117.5;128.0624_352.6;130.0752_135.2;131.0856_293.8;133.1011_249.8;135.1169_185.1;142.0793_132.2;143.0856_126.3;145.1013_617.0;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 31 59 623 623_CNP0281273 0.8249843587301084 0.8467124208547488 InChI=1S/C15H22O/c1-9(2)12-6-5-10(3)13-7-11(4)15(16)8-14(12)13/h7-10,12,16H,5-6H2,1-4H3 2120.0;2020.0;1572.0;796.0;1256.0;1572.0;1244.0;2120.0;1672.0;1572.0;1772.0;1920.0;1156.0;1056.0;1256.0;1572.0;1920.0;1256.0;1056.0;1056.0;1256.0;1324.0;1256.0;1156.0;1056.0;808.0;1256.0;696.0;1056.0;360.0;460.0 2 79.0215:c([C])([c][c])[c][O];79.054:[C]([C])[c][c][c][C];81.0696:[C][C][C]([C])[c][c];83.0869:[C]([C])[C][C]([C])[C];91.0547:c1([C])[c][c][c][c][c]1;93.0695:[C]1[C][C]([C])[c][c][C]1;95.0855:[C]([C][C][C])[C][C][C];103.0529:[C]([C])c([c][c][C])[c][c];105.0693:[C]1[C][C]([C])[c]c([c])[C]1;107.086:[C]1[C][C]([C])[c]c([c])[C]1;109.102:[C]1[C][C]([C])[c]c([c])[C]1;111.0806:[C]([C])([C])[C][c][c][c][O];115.054:[C]([C])c1[c]c([C])[c][c][c]1;117.0685:[C]([C])c1[c]c([C])[c][c][c]1;119.0877:[C]([C])c1[c]c([C])[c][c][c]1;121.1007:[C]1[C][C]([C])[c][c][C]1[C][C];123.0804:[C]([C])[c][c]c([C])c([c])[O];128.0624:[C]([C])([C])c1[c]c([C])[c][c][c]1;130.0752:[C]([C])([C])c1[c]c([C])[c][c][c]1;131.0856:[C]([C])([C])c1[c]c([C])[c][c][c]1;133.1011:[C]([C])([C])c1[c]c([C])[c][c][c]1;135.1169:[C]1[C][C]([C])[c][c][C]1[C]([C])[C];142.0793:[C]([C])([C])[C]c1[c][c]c([C])[c][c]1;143.0856:[C]([C])([C])[C]c1[c][c]c([C])[c][c]1;145.1013:[C]([C])([C])[C]c1[c][c]c([C])[c][c]1;159.117:[C]1[C][C]([C])c2[c]c([C])[c][c]c2[C]1;161.1318:[C]([C])([C])[C]([C])c1[c][c]c([C])[c][c]1;163.1127:[C]([C])([C])[C]c1[c]c(c([C])[c][c]1)[O];173.132:[C]([C])([C])[C]c1[c][c]c([C])[c]c1[C][C];201.163:[C]1[C][C]([C])c2[c]c([C])[c][c]c2[C]1[C]([C])[C];202.1665:[C]1[C][C]([C])c2[c]c([C])[c][c]c2[C]1[C]([C])[C] 218.167065324 CNP0179855 C15H22O 79.0215:[C5H5O-2H]+;79.054:[C6H8-H]+;81.0696:[C6H9]+;83.0869:[C6H12-H]+;91.0547:[C7H4+2H]+H+;93.0695:[C7H9]+;95.0855:[C7H13-2H]+;103.0529:[C8H9-2H]+;105.0693:[C8H10-H]+;107.086:[C8H10]+H+;109.102:[C8H10+2H]+H+;111.0806:[C7H10O]+H+;115.054:[C9H8-H]+;117.0685:[C9H8]+H+;119.0877:[C9H8+2H]+H+;121.1007:[C9H13]+;123.0804:[C8H10O]+H+;128.0624:[C10H10-2H]+;130.0752:[C10H10]+;131.0856:[C10H10]+H+;133.1011:[C10H10+2H]+H+;135.1169:[C10H16-H]+;142.0793:[C11H12-2H]+;143.0856:[C11H12-H]+;145.1013:[C11H12]+H+;159.117:[C12H13+H]+H+;161.1318:[C12H14+2H]+H+;163.1127:[C11H14O]+H+;173.132:[C13H16]+H+;201.163:[C15H20]+H+;202.1665:[C15H20+H]+H+ UHFFFAOYSA CCFZXMFQTZNUCN 948.434915221394 79.0215_146.9;79.054_193.9;81.0696_323.2;83.0869_323.2;91.0547_734.6;93.0695_323.2;95.0855_293.8;103.0529_155.7;105.0693_470.1;107.086_208.6;109.102_199.8;111.0806_675.8;115.054_173.4;117.0685_258.6;119.0877_138.1;121.1007_352.6;123.0804_117.5;128.0624_352.6;130.0752_135.2;131.0856_293.8;133.1011_249.8;135.1169_185.1;142.0793_132.2;143.0856_126.3;145.1013_617.0;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 31 59 623 623_CNP0179855 0.8231419036234269 0.8463717814674285 InChI=1S/C15H22O/c1-11-6-7-12(10-13(11)16)15(4)9-5-8-14(15,2)3/h6-7,10,16H,5,8-9H2,1-4H3 1672.0;1572.0;1244.0;796.0;808.0;1920.0;796.0;2120.0;1920.0;1672.0;1572.0;2120.0;1156.0;1056.0;1256.0;1572.0;1920.0;1256.0;1056.0;1056.0;1256.0;1324.0;1256.0;1156.0;1056.0;1056.0;1256.0;696.0;1056.0;360.0;460.0 2 79.0215:[c][c][c]c([c])[O];79.054:[c]([c][c][C])[c][c];81.0696:C([C])([C])([C])[C][C];83.0869:[C]([C][C])[C]([C])[C];91.0547:[c]1[c]c([C])[c][c][c]1;93.0695:[c]([c][c][C])[c][C][C];95.0855:[C]1[C][C][C]([C])[C]1[C];103.0529:[c]([c][c][C])c([c])[C][C];105.0693:[c]([c][c][C])c([c])[C][C];107.086:[C]1[C][C]C([C])([c])[C]1[C];109.102:[C]1[C][C]C([C])([c])[C]1[C];111.0806:[c]([C])c([c][c][C][C])[O];115.054:[c]1[c]c([C])[c][c]c1[C][C];117.0685:[c]1[c]c([C])[c][c]c1[C][C];119.0877:[c]1[c]c([C])[c][c]c1[C][C];121.1007:[C]1[C][C]C([C])([c][c])[C]1[C];123.0804:[c]([c][c][O])[C]([C])[C]([C])[C];128.0624:[c]1[c]c([C])[c][c]c1[C]([C])[C];130.0752:[c]1[c]c([C])[c][c]c1[C]([C])[C];131.0856:[c]1[c]c([C])[c][c]c1[C]([C])[C];133.1011:[c]1[c]c([C])[c][c]c1[C]([C])[C];135.1169:[C]1[C][C]C([C])([c][c])C1([C])[C];142.0793:[c]1[c]c([C])[c][c]c1[C]([C])[C][C];143.0856:[c]1[c]c([C])[c][c]c1[C]([C])[C][C];145.1013:[c]1[c]c([C])[c][c]c1[C]([C])[C][C];159.117:[c]1[c]c([C])[c][c]c1[C]([C])[C]([C])[C];161.1318:[c]1[c]c([C])[c][c]c1[C]([C])[C]([C])[C];163.1127:[c]1[c]c([C])c([c]c1[C]([C])[C][C])[O];173.132:[c]1[c]c([C])[c][c]c1[C]([C])C([C])([C])[C];201.163:[c]1[c]c([C])[c][c]c1C2([C])[C][C][C]C2([C])[C];202.1665:[c]1[c]c([C])[c][c]c1C2([C])[C][C][C]C2([C])[C] 218.167065324 CNP0142540 C15H22O 79.0215:[C5H4O-H]+;79.054:[C6H6]+H+;81.0696:[C6H11-2H]+;83.0869:[C6H12-H]+;91.0547:[C7H5+H]+H+;93.0695:[C7H8]+H+;95.0855:[C7H12-H]+;103.0529:[C8H9-2H]+;105.0693:[C8H9]+;107.086:[C8H12-H]+;109.102:[C8H12]+H+;111.0806:[C7H8O+2H]+H+;115.054:[C9H8-H]+;117.0685:[C9H8]+H+;119.0877:[C9H8+2H]+H+;121.1007:[C9H13]+;123.0804:[C8H11O]+;128.0624:[C10H10-2H]+;130.0752:[C10H10]+;131.0856:[C10H10]+H+;133.1011:[C10H10+2H]+H+;135.1169:[C10H16-H]+;142.0793:[C11H12-2H]+;143.0856:[C11H12-H]+;145.1013:[C11H12]+H+;159.117:[C12H14]+H+;161.1318:[C12H14+2H]+H+;163.1127:[C11H14O]+H+;173.132:[C13H16]+H+;201.163:[C15H20]+H+;202.1665:[C15H20+H]+H+ UHFFFAOYSA FLOTXVYOIQETTL 948.053352035976 79.0215_146.9;79.054_193.9;81.0696_323.2;83.0869_323.2;91.0547_734.6;93.0695_323.2;95.0855_293.8;103.0529_155.7;105.0693_470.1;107.086_208.6;109.102_199.8;111.0806_675.8;115.054_173.4;117.0685_258.6;119.0877_138.1;121.1007_352.6;123.0804_117.5;128.0624_352.6;130.0752_135.2;131.0856_293.8;133.1011_249.8;135.1169_185.1;142.0793_132.2;143.0856_126.3;145.1013_617.0;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 31 59 623 623_CNP0142540 0.8247944408900572 0.8461296628355902 InChI=1S/C15H22O/c1-11-10-12(6-7-13(11)16)15(4)9-5-8-14(15,2)3/h6-7,10,16H,5,8-9H2,1-4H3 1672.0;1572.0;1244.0;796.0;808.0;1920.0;796.0;2120.0;1920.0;1672.0;1572.0;2120.0;1156.0;1056.0;1256.0;1572.0;2020.0;1256.0;1056.0;1056.0;1256.0;1324.0;1256.0;1156.0;1056.0;1056.0;1256.0;696.0;1056.0;360.0;460.0 2 79.0215:[c]([c])c([c][c])[O];79.054:[c][c][c][c][c][C];81.0696:C([C])([C])([C])[C][C];83.0869:[C]([C][C])[C]([C])[C];91.0547:[c]1[c][c][c]c([C])[c]1;93.0695:[c]([C])[c]c([c])[C][C];95.0855:[C]1[C][C][C]([C])[C]1[C];103.0529:[c][c]c([c][c][C])[C][C];105.0693:[c][c]c([c][c][C])[C][C];107.086:[C]1[C][C]C([C])([c])[C]1[C];109.102:[C]1[C][C]C([C])([c])[C]1[C];111.0806:c([C])([c][c][C][C])[c][O];115.054:[c]1[c]c([c]c([C])[c]1)[C][C];117.0685:[c]1[c]c([c]c([C])[c]1)[C][C];119.0877:[c]1[c]c([c]c([C])[c]1)[C][C];121.1007:[C]1[C][C]C([C])([c][c])[C]1[C];123.0804:c([C])([c][c][C][C])c([c])[O];128.0624:[c]1[c]c([c]c([C])[c]1)[C]([C])[C];130.0752:[c]1[c]c([c]c([C])[c]1)[C]([C])[C];131.0856:[c]1[c]c([c]c([C])[c]1)[C]([C])[C];133.1011:[c]1[c]c([c]c([C])[c]1)[C]([C])[C];135.1169:[C]1[C][C]C([C])([c][c])C1([C])[C];142.0793:[c]1[c]c([c]c([C])[c]1)[C]([C])[C][C];143.0856:[c]1[c]c([c]c([C])[c]1)[C]([C])[C][C];145.1013:[c]1[c]c([c]c([C])[c]1)[C]([C])[C][C];159.117:[c]1[c]c([c]c([C])[c]1)[C]([C])[C]([C])[C];161.1318:[c]1[c]c([c]c([C])[c]1)[C]([C])[C]([C])[C];163.1127:[c]1[c]c([c]c([C])c1[O])[C]([C])[C][C];173.132:[c]1[c]c([c]c([C])[c]1)[C]([C])C([C])([C])[C];201.163:[c]1[c]c([c]c([C])[c]1)C2([C])[C][C][C]C2([C])[C];202.1665:[c]1[c]c([c]c([C])[c]1)C2([C])[C][C][C]C2([C])[C] 218.167065324 CNP0280645 C15H22O 79.0215:[C5H4O-H]+;79.054:[C6H6]+H+;81.0696:[C6H11-2H]+;83.0869:[C6H12-H]+;91.0547:[C7H5+H]+H+;93.0695:[C7H8]+H+;95.0855:[C7H12-H]+;103.0529:[C8H9-2H]+;105.0693:[C8H9]+;107.086:[C8H12-H]+;109.102:[C8H12]+H+;111.0806:[C7H8O+2H]+H+;115.054:[C9H8-H]+;117.0685:[C9H8]+H+;119.0877:[C9H8+2H]+H+;121.1007:[C9H13]+;123.0804:[C8H9O+H]+H+;128.0624:[C10H10-2H]+;130.0752:[C10H10]+;131.0856:[C10H10]+H+;133.1011:[C10H10+2H]+H+;135.1169:[C10H16-H]+;142.0793:[C11H12-2H]+;143.0856:[C11H12-H]+;145.1013:[C11H12]+H+;159.117:[C12H14]+H+;161.1318:[C12H14+2H]+H+;163.1127:[C11H14O]+H+;173.132:[C13H16]+H+;201.163:[C15H20]+H+;202.1665:[C15H20+H]+H+ UHFFFAOYSA QJUBWAMLEYNCBE 947.7821457108944 79.0215_146.9;79.054_193.9;81.0696_323.2;83.0869_323.2;91.0547_734.6;93.0695_323.2;95.0855_293.8;103.0529_155.7;105.0693_470.1;107.086_208.6;109.102_199.8;111.0806_675.8;115.054_173.4;117.0685_258.6;119.0877_138.1;121.1007_352.6;123.0804_117.5;128.0624_352.6;130.0752_135.2;131.0856_293.8;133.1011_249.8;135.1169_185.1;142.0793_132.2;143.0856_126.3;145.1013_617.0;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 31 59 623 623_CNP0280645 0.8249964415481621 0.8432873497116263 InChI=1S/C15H22O/c1-10-4-6-13(12(3)9-16)8-15-11(2)5-7-14(10)15/h5,13-16H,1,3-4,6-9H2,2H3 796.0;696.0;1144.0;1044.0;796.0;696.0;1244.0;796.0;696.0;1144.0;796.0;1244.0;796.0;696.0;796.0;1244.0;796.0;696.0;796.0;1044.0;348.0;796.0;796.0;360.0;460.0 2 79.054:[C]1[C]=C([C])[C][C]1;81.0696:[C]1[C]=C([C])[C][C]1;83.0869:[C]([C][C]=[C])[C][C];91.0547:[C]1[C]=[C][C][C]1[C]=[C];93.0695:[C]1[C]=C([C])[C]([C])[C]1;95.0855:[C]1[C]=C([C])[C]([C])[C]1;103.0529:[C]1[C]=[C][C][C]1C(=[C])[C];105.0693:[C]1[C]=C([C])[C][C]1[C]=[C];107.086:[C]1[C]=C([C])[C][C]1[C]=[C];109.102:[C]([C][C]=[C])[C]([C])[C]=[C];111.0806:[C]([C])[C]([C])C(=[C])[C][O];117.0685:[C][C]C(=[C])[C]1[C][C]=[C][C]1;119.0877:[C]1[C]=C([C])[C][C]1C(=[C])[C];121.1007:[C]1[C]=C([C])[C][C]1C(=[C])[C];123.0804:[C]([C][C]=[C])[C]C(=[C])[C][O];131.0856:[C][C]C(=[C])[C]1[C][C]=[C][C]1[C];133.1011:[C]1[C]=C([C])[C]([C])[C]1C(=[C])[C];135.1169:[C]1[C]=C([C])[C]([C])[C]1C(=[C])[C];145.1013:[C]1[C]C(=[C])[C]2[C][C]=[C][C]2[C][C]1;159.117:[C]1[C]=C([C])[C]([C][C][C]=[C])[C]1[C]=[C];161.1318:[C]1[C]C(=[C])[C]2[C][C]=C([C])[C]2[C][C]1;163.1127:[C]1[C]=C([C])[C]([C][C]C(=[C])[C][O])[C]1;173.132:[C]1[C]C(=[C])[C]2[C][C]=[C][C]2[C][C]1[C]=[C];201.163:[C]1[C]C(=[C])[C]2[C][C]=C([C])[C]2[C][C]1C(=[C])[C];202.1665:[C]1[C]C(=[C])[C]2[C][C]=C([C])[C]2[C][C]1C(=[C])[C] 218.167065324 CNP0134760 C15H22O 79.054:[C6H8-H]+;81.0696:[C6H8]+H+;83.0869:[C6H9+H]+H+;91.0547:[C7H7]+;93.0695:[C7H10-H]+;95.0855:[C7H10]+H+;103.0529:[C8H9-2H]+;105.0693:[C8H10-H]+;107.086:[C8H10]+H+;109.102:[C8H11+H]+H+;111.0806:[C7H12O-H]+;117.0685:[C9H11-2H]+;119.0877:[C9H12-H]+;121.1007:[C9H12]+H+;123.0804:[C8H12O-H]+;131.0856:[C10H13-2H]+;133.1011:[C10H14-H]+;135.1169:[C10H14]+H+;145.1013:[C11H14-H]+;159.117:[C12H14]+H+;161.1318:[C12H17]+;163.1127:[C11H16O-H]+;173.132:[C13H15+H]+H+;201.163:[C15H20]+H+;202.1665:[C15H20+H]+H+ UHFFFAOYSA JSLOUFBBEUELJJ 944.598362243967 79.054_193.9;81.0696_323.2;83.0869_323.2;91.0547_734.6;93.0695_323.2;95.0855_293.8;103.0529_155.7;105.0693_470.1;107.086_208.6;109.102_199.8;111.0806_675.8;117.0685_258.6;119.0877_138.1;121.1007_352.6;123.0804_117.5;131.0856_293.8;133.1011_249.8;135.1169_185.1;145.1013_617.0;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 25 59 623 623_CNP0134760 0.8902190257986625 0.840285429674028 InChI=1S/C15H22O/c1-9(2)13-8-15(16)11(4)12-6-5-10(3)7-14(12)13/h7-8,11-12,14-16H,1,5-6H2,2-4H3 1244.0;1044.0;1044.0;1144.0;1756.0;796.0;696.0;1856.0;1156.0;1044.0;1044.0;1144.0;1244.0;1044.0;796.0;796.0;1256.0;1156.0;1056.0;1056.0;1244.0;1044.0;708.0;696.0;696.0;1044.0;360.0;460.0 2 79.0215:[C](=[C])[C]=[C][C][O];79.054:[C]1[C][C]=[C][C][C]1;81.0696:[C][C]C([C])=[C][C];83.0869:[C][C]C([C])=[C][C];91.0547:C(=[C])([C])C(=[C])[C][C];93.0695:[C]1[C]C([C])=[C][C][C]1;95.0855:[C]1[C]C([C])=[C][C][C]1;103.0529:C(=[C])([C])C(=[C])[C]([C])[C];105.0693:C(=[C])([C])[C]=[C][C][C][C];107.086:[C]1[C][C]=[C][C][C]1[C][C];109.102:[C]([C]C([C])=[C])[C][C][C];111.0806:[C](=[C])[C]=[C][C]([C][C])[O];117.0685:[C]1[C]C([C])=[C][C]([C]1)[C]=[C];119.0877:[C]1[C]C([C])=[C][C]([C]1)[C]=[C];121.1007:[C]1[C]C([C])=[C][C][C]1[C][C];123.0804:C(=[C])([C])[C]=[C][C]([C][C])[O];130.0752:C(=[C])([C])C1=[C][C][C]([C])[C][C]1;131.0856:C(=[C])([C])C1=[C][C][C]([C])[C][C]1;133.1011:C(=[C])([C])C1=[C][C][C]([C])[C][C]1;135.1169:[C]1[C]C([C])=[C][C][C]1[C]([C])[C];143.0856:[C]1[C]C([C])=[C][C]([C]1)C(=[C])[C]=[C];145.1013:[C]1[C]C([C])=[C][C]([C]1)C(=[C])[C]=[C];159.117:[C]1[C]C([C])=[C][C]2[C]1[C]([C])[C][C]=[C]2;161.1318:[C]1[C]C([C])=[C][C]([C]1)C(=[C])C(=[C])[C];163.1127:[C]1[C][C]=[C][C]2[C]1[C]([C])[C]([C]=[C]2)[O];173.132:[C]1[C]C([C])=[C][C]([C]1[C][C])C(=[C])[C]=[C];201.163:[C]1[C]C([C])=[C][C]2[C]1[C]([C])[C][C]=C2C(=[C])[C];202.1665:[C]1[C]C([C])=[C][C]2[C]1[C]([C])[C][C]=C2C(=[C])[C] 218.167065324 CNP0167464 C15H22O 79.0215:[C5H5O-2H]+;79.054:[C6H7]+;81.0696:[C6H9]+;83.0869:[C6H9+H]+H+;91.0547:[C7H8-H]+;93.0695:[C7H10-H]+;95.0855:[C7H10]+H+;103.0529:[C8H9-2H]+;105.0693:[C8H10-H]+;107.086:[C8H11]+;109.102:[C8H13]+;111.0806:[C7H9O+H]+H+;117.0685:[C9H11-2H]+;119.0877:[C9H11]+;121.1007:[C9H14-H]+;123.0804:[C8H12O-H]+;130.0752:[C10H12-2H]+;131.0856:[C10H12-H]+;133.1011:[C10H12]+H+;135.1169:[C10H14]+H+;143.0856:[C11H13-2H]+;145.1013:[C11H13]+;159.117:[C12H15]+;161.1318:[C12H16]+H+;163.1127:[C11H14O]+H+;173.132:[C13H17]+;201.163:[C15H20]+H+;202.1665:[C15H20+H]+H+ UHFFFAOYSA PWXZKALLXDXZPK 941.2357969783166 79.0215_146.9;79.054_193.9;81.0696_323.2;83.0869_323.2;91.0547_734.6;93.0695_323.2;95.0855_293.8;103.0529_155.7;105.0693_470.1;107.086_208.6;109.102_199.8;111.0806_675.8;117.0685_258.6;119.0877_138.1;121.1007_352.6;123.0804_117.5;130.0752_135.2;131.0856_293.8;133.1011_249.8;135.1169_185.1;143.0856_126.3;145.1013_617.0;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 28 59 623 623_CNP0167464 0.9405943511965524 0.8297708746974318 InChI=1S/C15H22O/c1-10-8-12-14(13(16)9-10)11(2)6-5-7-15(12,3)4/h8-9,11,16H,5-7H2,1-4H3 1920.0;2120.0;1672.0;796.0;1256.0;2020.0;1244.0;2120.0;1572.0;1672.0;1572.0;1156.0;1056.0;1256.0;1572.0;1920.0;1256.0;1056.0;1056.0;1256.0;1324.0;1256.0;1156.0;1056.0;1056.0;1256.0;696.0;1056.0;360.0;460.0 2 79.0215:[c]([c])[c]c([c])[O];79.054:[c]([c])C([C])([C])[C];81.0696:[C]([C][C])[C]([C])[c];83.0869:[C][C][C][C]([C])[C];91.0547:c1([C])[c][c][c][c][c]1;93.0695:[C]([C][C])[C]([C])[c][c];95.0855:[C]([C][C][C]([C])[C])[C];105.0693:[C]([C][C])[C]([C])[c][c][c];107.086:c([C])([c][c][C]([C])[C])[c];109.102:c([C])([c][c][C]([C])[C])[c];111.0806:[C]([C])[C]([C])[c]c([c])[O];115.054:c1([C])[c][c]c([C][C])[c][c]1;117.0685:c1([C])[c][c]c([C][C])[c][c]1;119.0877:c1([C])[c][c]c([C][C])[c][c]1;121.1007:[C]1[C][C]C([C])([C])[c][c][C]1;123.0804:[c]([C])[c]c([c][C]([C])[C])[O];128.0624:c1([C])[c][c]c([C]([C])[C])[c][c]1;130.0752:c1([C])[c][c]c([C]([C])[C])[c][c]1;131.0856:c1([C])[c][c]c([C]([C])[C])[c][c]1;133.1011:c1([C])[c][c]c([C]([C])[C])[c][c]1;135.1169:[C]1[C][C]C([C])([C])[c][c][C]1[C];142.0793:c1([C])[c]c([c][c][c]1)C([C])([C])[C];143.0856:c1([C])[c]c([c][c][c]1)C([C])([C])[C];145.1013:c1([C])[c]c([c][c][c]1)C([C])([C])[C];159.117:[C]([C])C([C])([C])c1[c]c([C])[c][c][c]1;161.1318:[C]([C])C([C])([C])c1[c]c([C])[c][c][c]1;163.1127:c1([C])[c]c([c]c([c]1)[O])C([C])([C])[C];173.132:c1([C])[c]c(c([C]([C])[C])[c][c]1)[C]([C])[C];201.163:[C]1[C][C]C([C])([C])c2[c]c([C])[c][c]c2[C]1[C];202.1665:[C]1[C][C]C([C])([C])c2[c]c([C])[c][c]c2[C]1[C] 218.167065324 CNP0303179 C15H22O 79.0215:[C5H3O]+;79.054:[C6H9-2H]+;81.0696:[C6H10-H]+;83.0869:[C6H12-H]+;91.0547:[C7H4+2H]+H+;93.0695:[C7H10-H]+;95.0855:[C7H13-2H]+;105.0693:[C8H11-2H]+;107.086:[C8H11]+;109.102:[C8H11+H]+H+;111.0806:[C7H10O]+H+;115.054:[C9H8-H]+;117.0685:[C9H8]+H+;119.0877:[C9H8+2H]+H+;121.1007:[C9H13]+;123.0804:[C8H11O]+;128.0624:[C10H10-2H]+;130.0752:[C10H10]+;131.0856:[C10H10]+H+;133.1011:[C10H10+2H]+H+;135.1169:[C10H16-H]+;142.0793:[C11H12-2H]+;143.0856:[C11H12-H]+;145.1013:[C11H12]+H+;159.117:[C12H14]+H+;161.1318:[C12H14+2H]+H+;163.1127:[C11H14O]+H+;173.132:[C13H16]+H+;201.163:[C15H20]+H+;202.1665:[C15H20+H]+H+ UHFFFAOYSA DJSMBHXNLPYYDE 929.4580424394712 79.0215_146.9;79.054_193.9;81.0696_323.2;83.0869_323.2;91.0547_734.6;93.0695_323.2;95.0855_293.8;105.0693_470.1;107.086_208.6;109.102_199.8;111.0806_675.8;115.054_173.4;117.0685_258.6;119.0877_138.1;121.1007_352.6;123.0804_117.5;128.0624_352.6;130.0752_135.2;131.0856_293.8;133.1011_249.8;135.1169_185.1;142.0793_132.2;143.0856_126.3;145.1013_617.0;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 30 59 623 623_CNP0303179 0.8155592363462799 0.828479575080753 InChI=1S/C15H22O/c1-8-4-5-11-10(3)14(16)7-12-9(2)6-13(12)15(8)11/h6,8,11-16H,3-5,7H2,1-2H3 796.0;696.0;696.0;1056.0;1044.0;1144.0;1592.0;796.0;696.0;696.0;1156.0;1056.0;1056.0;1044.0;1244.0;1044.0;1056.0;1256.0;1156.0;1056.0;1044.0;796.0;696.0;796.0;360.0;460.0 2 79.054:C1([C])=[C][C][C]1[C];81.0696:C1([C])=[C][C][C]1[C];83.0869:[C]1[C][C]([C])[C][C]1;91.0547:C1([C])=[C][C][C]1[C][C];93.0695:[C]1[C][C][C][C]1[C]=[C];95.0855:[C]1[C][C][C][C]1[C]=[C];105.0693:[C]([C])[C][C]1[C]=C([C])[C]1;107.086:[C]1[C][C]([C])[C][C]1[C]=[C];109.102:[C]1[C][C]([C])[C][C]1[C]=[C];111.0806:C1([C])=[C][C][C]1[C][C][O];117.0685:C1([C])=[C][C][C]1[C][C][C]=[C];119.0877:C1([C])=[C][C][C]1[C][C][C]=[C];121.1007:[C]1[C][C]([C])[C][C]1C(=[C])[C];123.0804:[C]1[C][C][C][C]1C(=[C])[C][O];131.0856:[C]1[C][C][C]([C]1)[C]2[C]=C([C])[C]2;133.1011:[C]1[C][C][C]([C]1)[C]2[C]=C([C])[C]2;135.1169:[C]1[C][C]([C])[C][C]1C(=[C])[C][C];142.0793:C1([C])=[C][C]2[C]1[C][C]C(=[C])[C][C]2;143.0856:C1([C])=[C][C]2[C]1[C][C]C(=[C])[C][C]2;145.1013:C1([C])=[C][C]2[C]1[C][C]C(=[C])[C][C]2;159.117:[C]1[C][C][C]([C]1[C]=[C])[C]2[C]=C([C])[C]2;161.1318:[C]1[C][C]([C])[C]([C]1)[C]2[C]=C([C])[C]2[C];163.1127:C1([C])=[C][C]2[C]1[C][C](C(=[C])[C][C]2)[O];173.132:[C]1[C][C]([C])[C]([C]1[C]=[C])[C]2[C]=C([C])[C]2;201.163:[C]1[C][C]([C])[C]2[C]1C(=[C])[C][C][C]3C([C])=[C][C]32;202.1665:[C]1[C][C]([C])[C]2[C]1C(=[C])[C][C][C]3C([C])=[C][C]32 218.167065324 CNP0138563 C15H22O 79.054:[C6H8-H]+;81.0696:[C6H8]+H+;83.0869:[C6H10]+H+;91.0547:[C7H7]+;93.0695:[C7H9]+;95.0855:[C7H9+H]+H+;105.0693:[C8H11-2H]+;107.086:[C8H12-H]+;109.102:[C8H12]+H+;111.0806:[C7H10O]+H+;117.0685:[C9H10-H]+;119.0877:[C9H10]+H+;121.1007:[C9H12]+H+;123.0804:[C8H11O]+;131.0856:[C10H13-2H]+;133.1011:[C10H13]+;135.1169:[C10H14]+H+;142.0793:[C11H12-2H]+;143.0856:[C11H12-H]+;145.1013:[C11H12]+H+;159.117:[C12H15]+;161.1318:[C12H18-H]+;163.1127:[C11H14O]+H+;173.132:[C13H18-H]+;201.163:[C15H20]+H+;202.1665:[C15H20+H]+H+ UHFFFAOYSA YHSVQXCYEKUOFR 928.0116084291684 79.054_193.9;81.0696_323.2;83.0869_323.2;91.0547_734.6;93.0695_323.2;95.0855_293.8;105.0693_470.1;107.086_208.6;109.102_199.8;111.0806_675.8;117.0685_258.6;119.0877_138.1;121.1007_352.6;123.0804_117.5;131.0856_293.8;133.1011_249.8;135.1169_185.1;142.0793_132.2;143.0856_126.3;145.1013_617.0;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 26 59 623 623_CNP0138563 0.9078864864038471 0.8278596768621401 InChI=1S/C15H22O/c1-6-15(5,16)10-9-14-12(3)8-7-11(2)13(14)4/h6-8,16H,1,9-10H2,2-5H3 908.0;708.0;808.0;1672.0;1572.0;1572.0;796.0;696.0;896.0;1324.0;1224.0;796.0;348.0;448.0;1572.0;896.0;796.0;348.0;448.0;1684.0;1684.0;1584.0;1324.0;708.0;360.0;460.0 2 79.054:[C](=[C])[C]([C])[C][C];81.0696:[C](=[C])[C]([C])[C][C];83.0869:[C](=[C])[C]([C])[C][C];91.0547:[c]([c][c][c][C])[c][C];93.0695:[c]([c][c][c][C])[c][C];95.0855:[C][C][c]c([C])[c][C];103.0529:[c]1[c][c]c([C])[c]c1[C];105.0693:[c]1[c][c]c([C])[c]c1[C];107.086:[c]1[c][c]c([C])[c]c1[C];109.102:[c]([c]c([C])[c][C])[c][C];111.0806:[C](=[C])C([C])([C][C][c])[O];117.0685:[c]1[c][c]c([C])c([C])c1[C];119.0877:[c]1[c]c([C])c([C])[c]c1[C];121.1007:[c]1[c]c([C])c([C])[c]c1[C];123.0804:[C](=[C])C([C])([C][C][c][c])[O];130.0752:[c]1[c][c]c([C])c([C][C])c1[C];131.0856:[c]1[c][c]c([C])c([C][C])c1[C];133.1011:[c]1[c]c([C])c([C])c([C])c1[C];135.1169:[c]1[c]c([C])c([C])c([C])c1[C];145.1013:[C](=[C])[C]([C])[C][C][c]c([C])[c][c];159.117:[C](=[C])[C]([C])[C][C]c(c([C])[c])[c][C];161.1318:[C](=[C])[C]([C])[C][C]c(c([C])[c])[c][C];163.1127:[C](=[C])C([C])([C][C][c]c([C])[c][c])[O];173.132:[c]1[c]c([C])c([C])c([C][C][C][C])c1[C];201.163:[C](=[C])[C]([C])[C][C]c1c([C])[c][c]c([C])c1[C];202.1665:[C](=[C])[C]([C])[C][C]c1c([C])[c][c]c([C])c1[C] 218.167065324 CNP0304021 C15H22O 79.054:[C6H9-2H]+;81.0696:[C6H9]+;83.0869:[C6H9+H]+H+;91.0547:[C7H8-H]+;93.0695:[C7H8]+H+;95.0855:[C7H10]+H+;103.0529:[C8H8-H]+;105.0693:[C8H8]+H+;107.086:[C8H8+2H]+H+;109.102:[C8H11+H]+H+;111.0806:[C7H11O]+;117.0685:[C9H10-H]+;119.0877:[C9H11]+;121.1007:[C9H11+H]+H+;123.0804:[C8H11O]+;130.0752:[C10H12-2H]+;131.0856:[C10H12-H]+;133.1011:[C10H13]+;135.1169:[C10H13+H]+H+;145.1013:[C11H14-H]+;159.117:[C12H16-H]+;161.1318:[C12H16]+H+;163.1127:[C11H16O-H]+;173.132:[C13H17]+;201.163:[C15H20]+H+;202.1665:[C15H20+H]+H+ UHFFFAOYSA IMIDCLIXDOAPMK 927.3172367630218 79.054_193.9;81.0696_323.2;83.0869_323.2;91.0547_734.6;93.0695_323.2;95.0855_293.8;103.0529_155.7;105.0693_470.1;107.086_208.6;109.102_199.8;111.0806_675.8;117.0685_258.6;119.0877_138.1;121.1007_352.6;123.0804_117.5;130.0752_135.2;131.0856_293.8;133.1011_249.8;135.1169_185.1;145.1013_617.0;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 26 59 623 623_CNP0304021 0.8141927715832852 0.8235922055581819 InChI=1S/C15H22O/c1-11-8-12(10-13(16)9-11)15(4)7-5-6-14(15,2)3/h8-10,16H,5-7H2,1-4H3 1672.0;1572.0;1244.0;796.0;808.0;1920.0;796.0;2120.0;1920.0;1672.0;1572.0;1156.0;1056.0;1256.0;1572.0;1920.0;1256.0;1056.0;1056.0;1256.0;1324.0;1256.0;1156.0;1056.0;1056.0;1256.0;696.0;1056.0;360.0;460.0 2 79.0215:[c]([c])[c]c([c])[O];79.054:c([C])([c][c][c])[c];81.0696:C([C])([C])([C])[C][C];83.0869:[C]([C][C])[C]([C])[C];91.0547:c1([C])[c][c][c][c][c]1;93.0695:[c]([C])[c]c([c])[C][C];95.0855:[C]1[C][C][C]([C])[C]1[C];103.0529:c([C])([c]c([c])[C][C])[c];105.0693:c([C])([c]c([c])[C][C])[c];107.086:[C]1[C][C]C([C])([c])[C]1[C];109.102:[C]1[C][C]C([C])([c])[C]1[C];115.054:c1([C])[c]c([c][c][c]1)[C][C];117.0685:c1([C])[c]c([c][c][c]1)[C][C];119.0877:c1([C])[c]c([c][c][c]1)[C][C];121.1007:[C]1[C][C]C([C])([c][c])[C]1[C];123.0804:[c]([c][c][O])[C]([C])[C]([C])[C];128.0624:c1([C])[c]c([c][c][c]1)[C]([C])[C];130.0752:c1([C])[c]c([c][c][c]1)[C]([C])[C];131.0856:c1([C])[c]c([c][c][c]1)[C]([C])[C];133.1011:c1([C])[c]c([c][c][c]1)[C]([C])[C];135.1169:[C]1[C][C]C([C])([c][c])C1([C])[C];142.0793:[C]([C])[C]([C])c1[c]c([C])[c][c][c]1;143.0856:[C]([C])[C]([C])c1[c]c([C])[c][c][c]1;145.1013:[C]([C])[C]([C])c1[c]c([C])[c][c][c]1;159.117:c1([C])[c]c([c][c][c]1)[C]([C])[C]([C])[C];161.1318:c1([C])[c]c([c][c][c]1)[C]([C])[C]([C])[C];163.1127:[C]([C])[C]([C])c1[c]c([C])[c]c([c]1)[O];173.132:c1([C])[c]c([c][c][c]1)[C]([C])C([C])([C])[C];201.163:[C]1[C][C]C([C])(c2[c]c([C])[c][c][c]2)C1([C])[C];202.1665:[C]1[C][C]C([C])(c2[c]c([C])[c][c][c]2)C1([C])[C] 218.167065324 CNP0342404 C15H22O 79.0215:[C5H4O-H]+;79.054:[C6H6]+H+;81.0696:[C6H11-2H]+;83.0869:[C6H12-H]+;91.0547:[C7H5+H]+H+;93.0695:[C7H8]+H+;95.0855:[C7H12-H]+;103.0529:[C8H9-2H]+;105.0693:[C8H9]+;107.086:[C8H12-H]+;109.102:[C8H12]+H+;115.054:[C9H8-H]+;117.0685:[C9H8]+H+;119.0877:[C9H8+2H]+H+;121.1007:[C9H13]+;123.0804:[C8H11O]+;128.0624:[C10H10-2H]+;130.0752:[C10H10]+;131.0856:[C10H10]+H+;133.1011:[C10H10+2H]+H+;135.1169:[C10H16-H]+;142.0793:[C11H12-2H]+;143.0856:[C11H12-H]+;145.1013:[C11H12]+H+;159.117:[C12H14]+H+;161.1318:[C12H14+2H]+H+;163.1127:[C11H14O]+H+;173.132:[C13H16]+H+;201.163:[C15H20]+H+;202.1665:[C15H20+H]+H+ UHFFFAOYSA QJDMTYBHCOWYOF 922.537079197489 79.0215_146.9;79.054_193.9;81.0696_323.2;83.0869_323.2;91.0547_734.6;93.0695_323.2;95.0855_293.8;103.0529_155.7;105.0693_470.1;107.086_208.6;109.102_199.8;115.054_173.4;117.0685_258.6;119.0877_138.1;121.1007_352.6;123.0804_117.5;128.0624_352.6;130.0752_135.2;131.0856_293.8;133.1011_249.8;135.1169_185.1;142.0793_132.2;143.0856_126.3;145.1013_617.0;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 30 59 623 623_CNP0342404 0.8147414765083955 0.8190998413707898 InChI=1S/C15H22O/c1-9(2)12-7-5-6-10(3)13-8-14(16)11(4)15(12)13/h12-16H,1,3-8H2,2H3 1056.0;796.0;696.0;1592.0;1392.0;796.0;1156.0;1056.0;1044.0;1144.0;1144.0;1156.0;1056.0;796.0;696.0;1256.0;1156.0;1044.0;1044.0;1156.0;708.0;796.0;796.0;796.0;360.0;460.0 2 79.054:C1(=[C])[C][C][C][C]1;81.0696:[C]([C])[C]C(=[C])[C];83.0869:[C]([C])[C]C(=[C])[C];91.0547:C(=[C])([C])[C][C][C]=[C];93.0695:C(=[C])([C])[C][C][C]=[C];95.0855:[C][C][C][C]C(=[C])[C];103.0529:[C](=[C])[C]1[C][C]C(=[C])[C]1;105.0693:[C](=[C])[C]1[C][C]C(=[C])[C]1;107.086:[C]([C][C][C][C]=[C])[C]=[C];109.102:[C]([C][C][C][C]=[C])[C]=[C];111.0806:C1(=[C])[C]([C][C][C]1[C])[O];117.0685:C(=[C])([C])[C]1[C][C]C(=[C])[C]1;119.0877:C(=[C])([C])[C]1[C][C]C(=[C])[C]1;121.1007:[C]([C][C][C]C(=[C])[C])[C]=[C];123.0804:[C](=[C])[C]1[C][C](C(=[C])[C]1)[O];130.0752:[C]([C])C(=[C])[C]1[C][C]C(=[C])[C]1;131.0856:[C]([C])C(=[C])[C]1[C][C]C(=[C])[C]1;133.1011:[C]1[C][C][C]([C]=[C])[C][C]C1=[C];135.1169:[C]([C][C][C](C(=[C])[C])[C])[C]=[C];145.1013:C(=[C])([C])[C]([C])[C]1C(=[C])[C][C][C]1;159.117:[C]1[C][C][C][C]2C(=[C])[C][C][C]2C1=[C];161.1318:[C]1[C][C][C](C(=[C])[C])[C][C]([C])C1=[C];163.1127:C(=[C])([C])[C]([C])[C]1C(=[C])[C]([C][C]1)[O];173.132:[C]1[C][C][C](C(=[C])[C])[C]([C]=[C])[C]C1=[C];201.163:[C]1[C][C][C](C(=[C])[C])[C]2C(=[C])[C][C][C]2C1=[C];202.1665:[C]1[C][C][C](C(=[C])[C])[C]2C(=[C])[C][C][C]2C1=[C] 218.167065324 CNP0222324 C15H22O 79.054:[C6H6]+H+;81.0696:[C6H10-H]+;83.0869:[C6H10]+H+;91.0547:[C7H9-2H]+;93.0695:[C7H9]+;95.0855:[C7H12-H]+;103.0529:[C8H8-H]+;105.0693:[C8H8]+H+;107.086:[C8H11]+;109.102:[C8H11+H]+H+;111.0806:[C7H9O+H]+H+;117.0685:[C9H10-H]+;119.0877:[C9H10]+H+;121.1007:[C9H14-H]+;123.0804:[C8H10O]+H+;130.0752:[C10H12-2H]+;131.0856:[C10H12-H]+;133.1011:[C10H13]+;135.1169:[C10H15]+;145.1013:[C11H14-H]+;159.117:[C12H15]+;161.1318:[C12H18-H]+;163.1127:[C11H16O-H]+;173.132:[C13H18-H]+;201.163:[C15H20]+H+;202.1665:[C15H20+H]+H+ UHFFFAOYSA UHZRZWLFFTUUFB 917.505010525446 79.054_193.9;81.0696_323.2;83.0869_323.2;91.0547_734.6;93.0695_323.2;95.0855_293.8;103.0529_155.7;105.0693_470.1;107.086_208.6;109.102_199.8;111.0806_675.8;117.0685_258.6;119.0877_138.1;121.1007_352.6;123.0804_117.5;130.0752_135.2;131.0856_293.8;133.1011_249.8;135.1169_185.1;145.1013_617.0;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 26 59 623 623_CNP0222324 0.8534377673234131 0.8161564433922253 InChI=1S/C15H22O/c1-10-5-6-12(9-13(10)16)14-11(2)7-8-15(14,3)4/h5-6,9,11,14,16H,7-8H2,1-4H3 1672.0;1572.0;1244.0;1044.0;808.0;1920.0;796.0;1056.0;1256.0;1672.0;1572.0;2020.0;1772.0;1572.0;1920.0;1256.0;1056.0;1056.0;1256.0;1324.0;1256.0;1156.0;1056.0;1056.0;1256.0;696.0;1056.0;360.0;460.0 2 79.0215:[c][c][c]c([c])[O];79.054:[c]([c][c][C])[c][c];81.0696:[C]([C][C])[C]([C])[C];83.0869:[C]([C][C])[C]([C])[C];91.0547:[c]1[c]c([C])[c][c][c]1;93.0695:c([c])([c])[C][C]([C])[C];95.0855:[C]1[C][C][C]C1([C])[C];103.0529:[c]1[c]c([C])[c][c]c1[C];105.0693:[c]1[c]c([C])[c][c]c1[C];107.086:[C]1[C][C][C]([c])C1([C])[C];109.102:[C]1[C][C][C]([c])C1([C])[C];111.0806:[c]([c][c][O])[C][C]([C])[C];119.0877:[C]1[C][C][C]([c][c])C1([C])[C];121.1007:[C]1[C][C][C]([c][c])C1([C])[C];123.0804:c([c])([c][c][O])[C][C]([C])[C];128.0624:[c]1[c]c([C])[c][c]c1[C][C][C];130.0752:[c]1[c]c([C])[c][c]c1[C][C][C];131.0856:[c]1[c]c([C])[c][c]c1[C][C][C];133.1011:[c]1[c]c([C])[c][c]c1[C][C][C];135.1169:[C]1[C][C]([C])[C]([c][c])C1([C])[C];142.0793:[c]1[c]c([C])[c][c]c1[C][C]([C])[C];143.0856:[c]1[c]c([C])[c][c]c1[C][C]([C])[C];145.1013:[c]1[c]c([C])[c][c]c1[C][C]([C])[C];159.117:[c]1[c]c([C])[c][c]c1[C]C([C])([C])[C];161.1318:[c]1[c]c([C])[c][c]c1[C]C([C])([C])[C];163.1127:[c]1[c]c([C])c([c]c1[C][C]([C])[C])[O];173.132:[c]1[c]c([C])[c][c]c1[C]C([C])([C])[C][C];201.163:[c]1[c]c([C])[c][c]c1[C]2[C]([C])[C][C]C2([C])[C];202.1665:[c]1[c]c([C])[c][c]c1[C]2[C]([C])[C][C]C2([C])[C] 218.167065324 CNP0113446 C15H22O 79.0215:[C5H4O-H]+;79.054:[C6H6]+H+;81.0696:[C6H11-2H]+;83.0869:[C6H11]+;91.0547:[C7H5+H]+H+;93.0695:[C7H9]+;95.0855:[C7H12-H]+;103.0529:[C8H6]+H+;105.0693:[C8H6+2H]+H+;107.086:[C8H12-H]+;109.102:[C8H12]+H+;111.0806:[C7H9O+H]+H+;119.0877:[C9H13-2H]+;121.1007:[C9H13]+;123.0804:[C8H10O]+H+;128.0624:[C10H10-2H]+;130.0752:[C10H10]+;131.0856:[C10H10]+H+;133.1011:[C10H10+2H]+H+;135.1169:[C10H16-H]+;142.0793:[C11H12-2H]+;143.0856:[C11H12-H]+;145.1013:[C11H12]+H+;159.117:[C12H14]+H+;161.1318:[C12H14+2H]+H+;163.1127:[C11H14O]+H+;173.132:[C13H16]+H+;201.163:[C15H20]+H+;202.1665:[C15H20+H]+H+ UHFFFAOYSA TXLKOZDUAYZSNV 914.207998052847 79.0215_146.9;79.054_193.9;81.0696_323.2;83.0869_323.2;91.0547_734.6;93.0695_323.2;95.0855_293.8;103.0529_155.7;105.0693_470.1;107.086_208.6;109.102_199.8;111.0806_675.8;119.0877_138.1;121.1007_352.6;123.0804_117.5;128.0624_352.6;130.0752_135.2;131.0856_293.8;133.1011_249.8;135.1169_185.1;142.0793_132.2;143.0856_126.3;145.1013_617.0;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 29 59 623 623_CNP0113446 0.8112178174549458 0.8020264956830794 InChI=1S/C15H22O/c1-11(2)9-14-7-5-12(3)15(10-14)8-6-13(4)16/h5,7,10-11H,6,8-9H2,1-4H3 1772.0;1572.0;1324.0;1224.0;696.0;896.0;1224.0;796.0;696.0;896.0;1224.0;1224.0;796.0;696.0;896.0;1224.0;896.0;796.0;696.0;896.0;1291.0;796.0;796.0;348.0;448.0;2167.0;843.0;743.0 2 79.0215:[C]([C][C]=O)[c][c];79.054:[c][c]c([C])[c][C];81.0696:[C]([C])([C])[C][c][c];83.0869:[C]([C])([C])[C][c][c];91.0547:[c]1[c]c([C])[c][c][c]1;93.0695:[c]1[c]c([C])[c][c][c]1;95.0855:[C]([C])([C])[C]c([c])[c];103.0529:[c]1[c]c([C])c([C])[c][c]1;105.0693:[c]1[c]c([C])c([C])[c][c]1;107.086:[c]1[c]c([C])c([C])[c][c]1;109.102:[c]([c])c([C][C]([C])[C])[c];111.0806:[C]([C]C([C])=O)[c][c][C];117.0685:[c]1[c]c([C])c([C])[c]c1[C];119.0877:[c]1[c]c([C])c([C])[c]c1[C];121.1007:[c]1[c]c([C])c([C])[c]c1[C];123.0804:[C]([C]C([C])=O)[c]c([C])[c];130.0752:[c]1[c]c([C])[c][c]c1[C][C][C];131.0856:[c]1[c]c([C])[c][c]c1[C][C][C];133.1011:[c]1[c]c([C])[c][c]c1[C][C][C];135.1169:[c]1[c]c([C])[c][c]c1[C][C][C];143.0856:[c]1[c]c([C])c([C][C][C][C])[c][c]1;145.1013:[c]1[c]c([C])c([C])[c]c1[C][C][C];159.117:[c]1[c]c([C])c([C][C])[c]c1[C][C][C];161.1318:[c]1[c]c([C])c([C])[c]c1[C][C]([C])[C];163.1127:[c]1[c]c([C])c([C][C]C([C])=O)[c][c]1;173.132:[c]([c])c([C][C]([C])[C])[c][c][C][C][C][C];201.163:[c]1[c]c([C])c([C][C][C][C])[c]c1[C][C]([C])[C];202.1665:[c]1[c]c([C])c([C][C][C][C])[c]c1[C][C]([C])[C] 218.167065324 CNP0136909 C15H22O 79.0215:[C5H5O-2H]+;79.054:[C6H7]+;81.0696:[C6H10-H]+;83.0869:[C6H10]+H+;91.0547:[C7H6]+H+;93.0695:[C7H6+2H]+H+;95.0855:[C7H11]+;103.0529:[C8H8-H]+;105.0693:[C8H8]+H+;107.086:[C8H8+2H]+H+;109.102:[C8H12]+H+;111.0806:[C7H10O]+H+;117.0685:[C9H10-H]+;119.0877:[C9H10]+H+;121.1007:[C9H10+2H]+H+;123.0804:[C8H11O]+;130.0752:[C10H12-2H]+;131.0856:[C10H12-H]+;133.1011:[C10H12]+H+;135.1169:[C10H12+2H]+H+;143.0856:[C11H13-2H]+;145.1013:[C11H14-H]+;159.117:[C12H16-H]+;161.1318:[C12H17]+;163.1127:[C11H13O+H]+H+;173.132:[C13H19-2H]+;201.163:[C15H22-H]+;202.1665:[C15H22]+ UHFFFAOYSA NTOMHKYRNVDEMJ 898.3805040566233 79.0215_146.9;79.054_193.9;81.0696_323.2;83.0869_323.2;91.0547_734.6;93.0695_323.2;95.0855_293.8;103.0529_155.7;105.0693_470.1;107.086_208.6;109.102_199.8;111.0806_675.8;117.0685_258.6;119.0877_138.1;121.1007_352.6;123.0804_117.5;130.0752_135.2;131.0856_293.8;133.1011_249.8;135.1169_185.1;143.0856_126.3;145.1013_617.0;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 28 59 623 623_CNP0136909 0.8008319712375713 0.7927264811651706 InChI=1S/C15H22O/c1-11(2)15(10-7-13(4)16)14-8-5-12(3)6-9-14/h5-6,8-9,11,15H,7,10H2,1-4H3 896.0;1324.0;796.0;348.0;448.0;1572.0;796.0;696.0;896.0;1291.0;796.0;796.0;696.0;896.0;1572.0;896.0;796.0;696.0;896.0;796.0;796.0;348.0;896.0;2167.0;843.0;743.0 2 79.054:[c]1[c][c][c][c][c]1;81.0696:[c][c]c([C])[c][c];83.0869:[C]([C])[C][C]([C])[C];91.0547:[c]1[c]c([C])[c][c][c]1;93.0695:[c]1[c]c([C])[c][c][c]1;95.0855:[C]([C])([C])[C]c([c])[c];103.0529:[c]1[c]c([C])[c][c]c1[C];105.0693:[c]1[c]c([C])[c][c]c1[C];107.086:[c]1[c]c([C])[c][c]c1[C];109.102:[C]([C][C][C])[C][C]([C])[C];111.0806:[C]([C]C([C])=O)[C][C][C];117.0685:[c]1[c]c([C])[c][c]c1[C][C];119.0877:[c]1[c]c([C])[c][c]c1[C][C];121.1007:[c]1[c]c([C])[c][c]c1[C][C];123.0804:[C]([C]C([C])=O)[C]c([c])[c];130.0752:[c]1[c]c([C])[c][c]c1[C][C][C];131.0856:[c]1[c]c([C])[c][c]c1[C][C][C];133.1011:[c]1[c]c([C])[c][c]c1[C][C][C];135.1169:[c]1[c]c([C])[c][c]c1[C][C][C];145.1013:[c]1[c]c([C])[c][c]c1[C]([C])[C][C];159.117:[c]1[c]c([C])[c][c]c1[C]([C][C])[C][C];161.1318:[c]1[c]c([C])[c][c]c1[C]([C])[C]([C])[C];163.1127:[c]1[c][c][c][c]c1[C][C][C]C([C])=O;173.132:[c]([c])c([c][c])[C]([C][C][C][C])[C]([C])[C];201.163:[c]1[c]c([C])[c][c]c1[C]([C][C][C][C])[C]([C])[C];202.1665:[c]1[c]c([C])[c][c]c1[C]([C][C][C][C])[C]([C])[C] 218.167065324 CNP0315810 C15H22O 79.054:[C6H4+2H]+H+;81.0696:[C6H7+H]+H+;83.0869:[C6H12-H]+;91.0547:[C7H7]+;93.0695:[C7H7+H]+H+;95.0855:[C7H10]+H+;103.0529:[C8H8-H]+;105.0693:[C8H8]+H+;107.086:[C8H8+2H]+H+;109.102:[C8H15-2H]+;111.0806:[C7H12O-H]+;117.0685:[C9H10-H]+;119.0877:[C9H10]+H+;121.1007:[C9H10+2H]+H+;123.0804:[C8H10O]+H+;130.0752:[C10H12-2H]+;131.0856:[C10H12-H]+;133.1011:[C10H12]+H+;135.1169:[C10H12+2H]+H+;145.1013:[C11H14-H]+;159.117:[C12H16-H]+;161.1318:[C12H17]+;163.1127:[C11H12O+2H]+H+;173.132:[C13H19-2H]+;201.163:[C15H22-H]+;202.1665:[C15H22]+ UHFFFAOYSA JEPAXNFSAHIYJD 887.9632026640841 79.054_193.9;81.0696_323.2;83.0869_323.2;91.0547_734.6;93.0695_323.2;95.0855_293.8;103.0529_155.7;105.0693_470.1;107.086_208.6;109.102_199.8;111.0806_675.8;117.0685_258.6;119.0877_138.1;121.1007_352.6;123.0804_117.5;130.0752_135.2;131.0856_293.8;133.1011_249.8;135.1169_185.1;145.1013_617.0;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 26 59 623 623_CNP0315810 0.8026344984461887 0.7910182390417062 InChI=1S/C15H22O/c1-12-6-8-13(9-7-12)15(4)11-5-10-14(2,3)16-15/h6-9H,5,10-11H2,1-4H3 2132.0;896.0;1324.0;808.0;348.0;448.0;1932.0;1056.0;1156.0;1932.0;1268.0;796.0;1256.0;808.0;708.0;1932.0;1672.0;1156.0;808.0;708.0;1932.0;1256.0;808.0;808.0;708.0;708.0;2144.0;820.0;720.0 2 79.0215:c([c])([c])[C]([C])[O];79.054:[c]1[c][c][c][c][c]1;81.0696:[c][c]c([C])[c][c];83.0869:[C]([C][C])[C]([C])[C];91.0547:[c]1[c]c([C])[c][c][c]1;93.0695:[c]1[c]c([C])[c][c][c]1;95.0855:[C][C][C][C]([C])[c][c];103.0529:[c]1[c][c][c][c]c1[C][C];105.0693:[c]1[c][c][c][c]c1[C][C];107.086:[C][C][C][C]([C])c([c])[c];109.102:[C]([C][C][C][C])[C]([C])[C];111.0806:[C]1[C][C][C]([C])O[C]1[C];115.054:[c]1[c][c][c][c]c1[C]([C])[C];117.0685:[c]1[c]c([C])[c][c]c1[C][C];119.0877:[c]1[c]c([C])[c][c]c1[C][C];121.1007:[c]([c])c([c])[C]([C])[C][C][C];123.0804:[C]1[C][C]C([C])([c])O[C]1[C];130.0752:[c]1[c][c][c][c]c1[C]([C])[C][C];131.0856:[c]1[c]c([C])[c][c]c1[C]([C])[C];133.1011:[c]1[c]c([C])[c][c]c1[C]([C])[C];135.1169:[c]([c][c][C])[c][C]([C])[C][C][C];143.0856:[c]1[c][c][c][c]c1[C]([C])[C][C][C];145.1013:[c]1[c]c([C])[c][c]c1[C]([C])[C][C];159.117:[c]1[c]c([C])[c][c]c1[C]([C])[C][C][C];161.1318:[c]1[c]c([C])[c][c]c1[C]([C])[C][C][C];163.1127:[c]1[c]c([C])[c][c]c1C([C])([C][C])[O];173.132:[c]([c])c([c][c])[C]([C])[C][C][C][C]([C])[C];201.163:[c]1[c]c([C])[c][c]c1[C]([C])[C][C][C][C]([C])[C];202.1665:[c]1[c]c([C])[c][c]c1[C]([C])[C][C][C][C]([C])[C] 218.167065324 CNP0174394 C15H22O 79.0215:[C5H5O-2H]+;79.054:[C6H4+2H]+H+;81.0696:[C6H7+H]+H+;83.0869:[C6H12-H]+;91.0547:[C7H7]+;93.0695:[C7H7+H]+H+;95.0855:[C7H10]+H+;103.0529:[C8H7]+;105.0693:[C8H7+H]+H+;107.086:[C8H11]+;109.102:[C8H15-2H]+;111.0806:[C7H12O-H]+;115.054:[C9H9-2H]+;117.0685:[C9H10-H]+;119.0877:[C9H10]+H+;121.1007:[C9H12]+H+;123.0804:[C8H12O-H]+;130.0752:[C10H11-H]+;131.0856:[C10H12-H]+;133.1011:[C10H12]+H+;135.1169:[C10H14]+H+;143.0856:[C11H13-2H]+;145.1013:[C11H14-H]+;159.117:[C12H16-H]+;161.1318:[C12H16]+H+;163.1127:[C11H14O]+H+;173.132:[C13H19-2H]+;201.163:[C15H22-H]+;202.1665:[C15H22]+ UHFFFAOYSA NKSUFXDOOSPKIX 886.0497354305337 79.0215_146.9;79.054_193.9;81.0696_323.2;83.0869_323.2;91.0547_734.6;93.0695_323.2;95.0855_293.8;103.0529_155.7;105.0693_470.1;107.086_208.6;109.102_199.8;111.0806_675.8;115.054_173.4;117.0685_258.6;119.0877_138.1;121.1007_352.6;123.0804_117.5;130.0752_135.2;131.0856_293.8;133.1011_249.8;135.1169_185.1;143.0856_126.3;145.1013_617.0;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 29 59 623 623_CNP0174394 0.8001955352229159 0.7891391040896131 InChI=1S/C15H22O/c1-8-10(16)7-11-14(4)6-5-9-12(13(9,2)3)15(8,11)14/h9-12,16H,1,5-7H2,2-4H3 1244.0;796.0;696.0;1492.0;1392.0;796.0;1156.0;1056.0;1256.0;1392.0;1392.0;1156.0;1056.0;1256.0;696.0;1256.0;1156.0;1044.0;1144.0;1244.0;1044.0;796.0;1144.0;796.0;360.0;460.0 2 79.054:[C][C][C]1[C][C]1[C];81.0696:[C]1([C])[C]C1([C])[C];83.0869:[C]1([C])[C]C1([C])[C];91.0547:[C](=[C])[C]1[C]([C])[C]1[C];93.0695:[C](=[C])[C]1[C]([C])[C]1[C];95.0855:[C][C][C]1[C]C1([C])[C];103.0529:C1(=[C])[C][C][C]2[C]([C])[C]12;105.0693:C1(=[C])[C][C][C]2[C]([C])[C]12;107.086:C1(=[C])[C][C][C]2[C]([C])[C]12;109.102:[C][C][C]1[C](C1([C])[C])[C];111.0806:[C](=[C])[C]([C][C][C][C])[O];117.0685:C1(=[C])[C][C][C]2C([C])([C])[C]12;119.0877:C1(=[C])[C][C][C]2C([C])([C])[C]12;121.1007:C1(=[C])[C][C][C]2C([C])([C])[C]12;123.0804:C1(=[C])[C]([C][C]2[C]([C])[C]12)[O];130.0752:[C]([C])C1([C])[C]2[C][C]C(=[C])[C]21;131.0856:[C]([C])C1([C])[C]2[C][C]C(=[C])[C]21;133.1011:[C]1[C][C]2[C]([C]2[C])[C]3[C]C13[C];135.1169:[C]1[C][C]2[C]([C]2[C])[C]3[C]C13[C];145.1013:[C]1[C][C]2[C]([C]2[C])[C]3[C]([C])C13[C];159.117:[C]1[C][C]2[C]([C]2[C])C3([C]=[C])[C]C13[C];161.1318:[C]1[C][C]2[C](C2([C])[C])[C]3[C]([C])C13[C];163.1127:[C]1[C][C][C]C23C(=[C])[C]([C][C]3[C]12)[O];173.132:[C]1[C][C]2[C](C2([C])[C])C3([C]=[C])[C]C13[C];201.163:[C]1[C][C]2[C](C2([C])[C])C34C(=[C])[C][C][C]4C13[C];202.1665:[C]1[C][C]2[C](C2([C])[C])C34C(=[C])[C][C][C]4C13[C] 218.167065324 CNP0113872 C15H22O 79.054:[C6H9-2H]+;81.0696:[C6H10-H]+;83.0869:[C6H10]+H+;91.0547:[C7H8-H]+;93.0695:[C7H8]+H+;95.0855:[C7H12-H]+;103.0529:[C8H8-H]+;105.0693:[C8H8]+H+;107.086:[C8H8+2H]+H+;109.102:[C8H12]+H+;111.0806:[C7H10O]+H+;117.0685:[C9H10-H]+;119.0877:[C9H10]+H+;121.1007:[C9H10+2H]+H+;123.0804:[C8H10O]+H+;130.0752:[C10H12-2H]+;131.0856:[C10H12-H]+;133.1011:[C10H13]+;135.1169:[C10H13+H]+H+;145.1013:[C11H15-2H]+;159.117:[C12H15]+;161.1318:[C12H18-H]+;163.1127:[C11H13O+H]+H+;173.132:[C13H18-H]+;201.163:[C15H20]+H+;202.1665:[C15H20+H]+H+ UHFFFAOYSA PURSYKHVGUXFOW 883.9448446139105 79.054_193.9;81.0696_323.2;83.0869_323.2;91.0547_734.6;93.0695_323.2;95.0855_293.8;103.0529_155.7;105.0693_470.1;107.086_208.6;109.102_199.8;111.0806_675.8;117.0685_258.6;119.0877_138.1;121.1007_352.6;123.0804_117.5;130.0752_135.2;131.0856_293.8;133.1011_249.8;135.1169_185.1;145.1013_617.0;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 26 59 623 623_CNP0113872 0.851188808332921 0.7845233918219608 InChI=1S/C15H22O/c1-10-6-5-7-12(10)14-13(15(14,3)4)9-8-11(2)16/h7,13-14H,1,5-6,8-9H2,2-4H3 348.0;448.0;696.0;796.0;696.0;796.0;1244.0;1044.0;1044.0;1144.0;1044.0;1244.0;1044.0;1044.0;796.0;896.0;796.0;696.0;696.0;796.0;796.0;348.0;796.0;1539.0;843.0;743.0 2 79.054:[C]1[C][C]=[C]C1=[C];81.0696:[C]1[C][C]=[C]C1=[C];83.0869:[C]1([C])[C]C1([C])[C];91.0547:[C]1[C][C]=C(C1=[C])[C];93.0695:[C]1[C][C]=C(C1=[C])[C];95.0855:[C]([C])[C]1[C]C1([C])[C];103.0529:[C]1[C][C]=C(C1=[C])[C][C];105.0693:[C]1[C][C]=C(C1=[C])[C][C];107.086:[C]([C])=[C][C]1[C]C1([C])[C];109.102:[C]([C])=[C][C]1[C]C1([C])[C];111.0806:[C]([C][C]=O)[C][C]([C])[C];117.0685:[C]1[C][C]=C(C1=[C])[C][C][C];119.0877:[C]1[C][C]=C(C1=[C])[C][C][C];121.1007:[C]([C])=[C][C]1[C]([C])C1([C])[C];123.0804:[C]([C][C]=O)[C]1[C]C1([C])[C];130.0752:[C]1[C][C]=C(C1=[C])[C]2[C][C]2[C];131.0856:[C]1[C][C]=C(C1=[C])[C]2[C][C]2[C];133.1011:[C]1[C][C]=C(C1=[C])[C]2[C][C]2[C];135.1169:[C]1[C][C]=C(C1=[C])[C][C]([C])[C];145.1013:[C]1[C][C]=C(C1=[C])[C]2[C]([C])[C]2[C];159.117:[C]1[C][C]=C(C1=[C])[C]2[C]([C][C])[C]2[C];161.1318:[C]1[C][C]=C(C1=[C])[C]2[C]([C])C2([C])[C];163.1127:[C]([C]C([C])=O)[C]1[C]([C]=[C])C1([C])[C];173.132:[C]([C][C][C])[C]1[C](C(=[C])[C]=[C])C1([C])[C];201.163:[C]1[C][C]=C(C1=[C])[C]2[C]([C][C][C][C])C2([C])[C];202.1665:[C]1[C][C]=C(C1=[C])[C]2[C]([C][C][C][C])C2([C])[C] 218.167065324 CNP0115706 C15H22O 79.054:[C6H7]+;81.0696:[C6H7+H]+H+;83.0869:[C6H10]+H+;91.0547:[C7H8-H]+;93.0695:[C7H8]+H+;95.0855:[C7H12-H]+;103.0529:[C8H9-2H]+;105.0693:[C8H9]+;107.086:[C8H11]+;109.102:[C8H11+H]+H+;111.0806:[C7H11O]+;117.0685:[C9H11-2H]+;119.0877:[C9H11]+;121.1007:[C9H13]+;123.0804:[C8H12O-H]+;130.0752:[C10H12-2H]+;131.0856:[C10H12-H]+;133.1011:[C10H12]+H+;135.1169:[C10H14]+H+;145.1013:[C11H14-H]+;159.117:[C12H16-H]+;161.1318:[C12H17]+;163.1127:[C11H16O-H]+;173.132:[C13H18-H]+;201.163:[C15H22-H]+;202.1665:[C15H22]+ UHFFFAOYSA CDXNKWAMDXZEKB 878.7746090469893 79.054_193.9;81.0696_323.2;83.0869_323.2;91.0547_734.6;93.0695_323.2;95.0855_293.8;103.0529_155.7;105.0693_470.1;107.086_208.6;109.102_199.8;111.0806_675.8;117.0685_258.6;119.0877_138.1;121.1007_352.6;123.0804_117.5;130.0752_135.2;131.0856_293.8;133.1011_249.8;135.1169_185.1;145.1013_617.0;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 26 59 623 623_CNP0115706 0.8552290448466021 0.784170461905899 InChI=1S/C15H22O/c1-11-6-5-7-13(11)10-14-9-8-12(2)16-15(14,3)4/h6,8,10,14H,5,7,9H2,1-4H3 696.0;612.0;1320.0;1044.0;348.0;448.0;1244.0;796.0;696.0;1068.0;696.0;1408.0;796.0;696.0;960.0;1604.0;1256.0;960.0;1060.0;1256.0;1056.0;808.0;708.0;796.0;1516.0;820.0;720.0 2 79.054:[C]=1[C][C]C(=[C])[C]1;81.0696:[C]=1[C][C][C]C1[C];83.0869:[C]([C])([C])[C]([C])[C];91.0547:[C]=1[C][C]C(=[C][C])[C]1;93.0695:[C]=1[C][C]C(=[C])C1[C];95.0855:[C]=1[C][C]C(=[C])C1[C];103.0529:[C]=1[C][C]C(=[C][C][C])[C]1;105.0693:[C]=1[C][C]C(=[C][C])C1[C];107.086:[C]=1[C][C]C(=[C][C])C1[C];109.102:[C]([C]=[C][C])[C][C]([C])[C];111.0806:[C]1[C]=[C]OC([C])([C])[C]1;117.0685:[C]=1[C][C]C(=[C][C][C][C])[C]1;119.0877:[C]=1[C][C]C(=[C][C][C])C1[C];121.1007:[C]=1[C][C]C(=[C][C][C])C1[C];123.0804:[C]1[C]=[C]OC([C])([C])[C]1[C];130.0752:[C]([C]=[C][C])[C][C]=[C]C([C])=[C];131.0856:[C]=1[C][C]C(=[C][C][C]([C])[C])[C]1;133.1011:[C]=1[C][C]C(=[C][C][C][C])C1[C];135.1169:[C]=1[C][C]C(=[C][C][C][C])C1[C];143.0856:[C]=1[C][C]C(=[C][C][C][C]=[C][C])[C]1;145.1013:[C]=1[C][C]C(=[C][C][C][C]=[C][C])[C]1;159.117:[C]=1[C][C]C(=[C][C][C][C]=[C][C])C1[C];161.1318:[C]=1[C][C]C(=[C][C][C][C]=[C][C])C1[C];163.1127:[C]1[C]=C([C])OC([C])([C])[C]1[C]=[C][C];173.132:[C]([C]=[C][C])[C]([C]=[C]C([C])=[C])[C]([C])[C];201.163:[C]=1[C][C]C(=[C][C]([C][C]=[C][C])[C]([C])[C])C1[C];202.1665:[C]=1[C][C]C(=[C][C]([C][C]=[C][C])[C]([C])[C])C1[C] 218.167065324 CNP0399087 C15H22O 79.054:[C6H6]+H+;81.0696:[C6H8]+H+;83.0869:[C6H10]+H+;91.0547:[C7H7]+;93.0695:[C7H9]+;95.0855:[C7H9+H]+H+;103.0529:[C8H9-2H]+;105.0693:[C8H10-H]+;107.086:[C8H10]+H+;109.102:[C8H13]+;111.0806:[C7H10O]+H+;117.0685:[C9H10-H]+;119.0877:[C9H12-H]+;121.1007:[C9H12]+H+;123.0804:[C8H11O]+;130.0752:[C10H12-2H]+;131.0856:[C10H13-2H]+;133.1011:[C10H13]+;135.1169:[C10H13+H]+H+;143.0856:[C11H13-2H]+;145.1013:[C11H13]+;159.117:[C12H16-H]+;161.1318:[C12H16]+H+;163.1127:[C11H16O-H]+;173.132:[C13H18-H]+;201.163:[C15H22-H]+;202.1665:[C15H22]+ UHFFFAOYSA MYZKUEUGZJCSJL 878.3792787710012 79.054_193.9;81.0696_323.2;83.0869_323.2;91.0547_734.6;93.0695_323.2;95.0855_293.8;103.0529_155.7;105.0693_470.1;107.086_208.6;109.102_199.8;111.0806_675.8;117.0685_258.6;119.0877_138.1;121.1007_352.6;123.0804_117.5;130.0752_135.2;131.0856_293.8;133.1011_249.8;135.1169_185.1;143.0856_126.3;145.1013_617.0;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 27 59 623 623_CNP0399087 0.8055382015172656 0.7822662115285398 InChI=1S/C15H22O/c1-10-6-5-7-12(10)14-13(15(14,3)4)9-8-11(2)16/h6-7,13-14H,5,8-9H2,1-4H3 348.0;448.0;696.0;796.0;696.0;796.0;1244.0;1044.0;1044.0;1144.0;1044.0;1244.0;1044.0;1044.0;796.0;896.0;796.0;696.0;696.0;796.0;796.0;348.0;796.0;1903.0;843.0;743.0 2 79.054:[C]=1[C][C]=[C]C1[C];81.0696:[C]=1[C][C]=[C]C1[C];83.0869:[C]1([C])[C]C1([C])[C];91.0547:[C]=1[C][C]=C(C1[C])[C];93.0695:[C]=1[C][C]=C(C1[C])[C];95.0855:[C]([C])[C]1[C]C1([C])[C];103.0529:[C]=1[C][C]=C(C1[C])[C][C];105.0693:[C]=1[C][C]=C(C1[C])[C][C];107.086:[C]([C])=[C][C]1[C]C1([C])[C];109.102:[C]([C])=[C][C]1[C]C1([C])[C];111.0806:[C]([C][C]=O)[C][C]([C])[C];117.0685:[C]=1[C][C]=C(C1[C])[C][C][C];119.0877:[C]=1[C][C]=C(C1[C])[C][C][C];121.1007:[C]([C])=[C][C]1[C]([C])C1([C])[C];123.0804:[C]([C][C]=O)[C]1[C]C1([C])[C];130.0752:[C]=1[C][C]=C([C]1)[C]2[C]C2([C])[C];131.0856:[C]=1[C][C]=C([C]1)[C]2[C]C2([C])[C];133.1011:[C]=1[C][C]=C([C]1)[C]2[C]C2([C])[C];135.1169:[C]=1[C][C]=C(C1[C])[C][C]([C])[C];145.1013:[C]=1[C][C]=C([C]1)[C]2[C]([C])C2([C])[C];159.117:[C]=1[C][C]=C([C]1)[C]2[C]([C][C])C2([C])[C];161.1318:[C]=1[C][C]=C(C1[C])[C]2[C]([C])C2([C])[C];163.1127:[C]([C]C([C])=O)[C]1[C]([C]=[C])C1([C])[C];173.132:[C]([C][C][C])[C]1[C]([C]C([C])=[C])C1([C])[C];201.163:[C]=1[C][C]=C(C1[C])[C]2[C]([C][C][C][C])C2([C])[C];202.1665:[C]=1[C][C]=C(C1[C])[C]2[C]([C][C][C][C])C2([C])[C] 218.167065324 CNP0158278 C15H22O 79.054:[C6H7]+;81.0696:[C6H7+H]+H+;83.0869:[C6H10]+H+;91.0547:[C7H8-H]+;93.0695:[C7H8]+H+;95.0855:[C7H12-H]+;103.0529:[C8H9-2H]+;105.0693:[C8H9]+;107.086:[C8H11]+;109.102:[C8H11+H]+H+;111.0806:[C7H11O]+;117.0685:[C9H11-2H]+;119.0877:[C9H11]+;121.1007:[C9H13]+;123.0804:[C8H12O-H]+;130.0752:[C10H12-2H]+;131.0856:[C10H12-H]+;133.1011:[C10H12]+H+;135.1169:[C10H14]+H+;145.1013:[C11H14-H]+;159.117:[C12H16-H]+;161.1318:[C12H17]+;163.1127:[C11H16O-H]+;173.132:[C13H19-2H]+;201.163:[C15H22-H]+;202.1665:[C15H22]+ UHFFFAOYSA NYGIBOIEPYXYQN 876.2462552074779 79.054_193.9;81.0696_323.2;83.0869_323.2;91.0547_734.6;93.0695_323.2;95.0855_293.8;103.0529_155.7;105.0693_470.1;107.086_208.6;109.102_199.8;111.0806_675.8;117.0685_258.6;119.0877_138.1;121.1007_352.6;123.0804_117.5;130.0752_135.2;131.0856_293.8;133.1011_249.8;135.1169_185.1;145.1013_617.0;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 26 59 623 623_CNP0158278 0.848375962100985 0.7821021259571397 InChI=1S/C15H22O/c1-9-7-8-15(16)10(2)5-6-11-13(12(9)15)14(11,3)4/h11-13,16H,1-2,5-8H2,3-4H3 1056.0;796.0;696.0;1492.0;796.0;1156.0;1056.0;1044.0;1044.0;1044.0;1156.0;1056.0;796.0;696.0;1256.0;1156.0;1056.0;1044.0;1156.0;1056.0;1056.0;796.0;1056.0;360.0;460.0 2 79.054:[C]1[C]C(=[C])[C][C]1;81.0696:[C]1([C])[C]C1([C])[C];83.0869:[C]1([C])[C]C1([C])[C];93.0695:[C](=[C])[C][C][C]([C])[C];95.0855:[C]([C])[C]1[C]C1([C])[C];103.0529:[C]1[C]C(=[C])[C][C]1[C]=[C];105.0693:[C]1[C]C(=[C])[C][C]1[C]=[C];107.086:[C]([C][C]=[C])[C]1[C][C]1[C];109.102:[C]([C])[C]1[C]([C])C1([C])[C];111.0806:[C][C]C(=[C])[C]([C][C])[O];117.0685:[C]1[C]C(=[C])[C][C]1C(=[C])[C];119.0877:[C]1[C]C(=[C])[C][C]1C(=[C])[C];121.1007:[C]([C][C]=[C])[C]1[C]C1([C])[C];123.0804:[C]1[C]C(=[C])[C]C1([C]=[C])[O];130.0752:[C][C]C(=[C])[C]1[C][C]C(=[C])[C]1;131.0856:[C][C]C(=[C])[C]1[C][C]C(=[C])[C]1;133.1011:[C][C]C(=[C])[C]1[C][C]C(=[C])[C]1;135.1169:C(=[C])([C])[C][C]1[C]([C])C1([C])[C];145.1013:[C]1[C]C(=[C])[C]([C]2[C]C2([C])[C])[C]1;159.117:[C]1[C]C(=[C])[C]2[C][C]C(=[C])[C]2[C][C]1;161.1318:[C]1[C]C(=[C])[C]([C]2[C]([C])C2([C])[C])[C]1;163.1127:[C]1[C]C(=[C])[C]([C]2[C]C2([C])[C])[C]1[O];173.132:[C]1[C]C(=[C])[C][C]([C]=[C])[C]2[C]1C2([C])[C];201.163:[C]1[C]C(=[C])[C]2[C][C]C(=[C])[C]2[C]3[C]1C3([C])[C];202.1665:[C]1[C]C(=[C])[C]2[C][C]C(=[C])[C]2[C]3[C]1C3([C])[C] 218.167065324 CNP0178911 C15H22O 79.054:[C6H6]+H+;81.0696:[C6H10-H]+;83.0869:[C6H10]+H+;93.0695:[C7H10-H]+;95.0855:[C7H12-H]+;103.0529:[C8H8-H]+;105.0693:[C8H8]+H+;107.086:[C8H11]+;109.102:[C8H13]+;111.0806:[C7H11O]+;117.0685:[C9H10-H]+;119.0877:[C9H10]+H+;121.1007:[C9H14-H]+;123.0804:[C8H10O]+H+;130.0752:[C10H12-2H]+;131.0856:[C10H12-H]+;133.1011:[C10H12]+H+;135.1169:[C10H15]+;145.1013:[C11H14-H]+;159.117:[C12H14]+H+;161.1318:[C12H16]+H+;163.1127:[C11H16O-H]+;173.132:[C13H16]+H+;201.163:[C15H20]+H+;202.1665:[C15H20+H]+H+ UHFFFAOYSA HSEADIKPAODSBI 876.062456693169 79.054_193.9;81.0696_323.2;83.0869_323.2;93.0695_323.2;95.0855_293.8;103.0529_155.7;105.0693_470.1;107.086_208.6;109.102_199.8;111.0806_675.8;117.0685_258.6;119.0877_138.1;121.1007_352.6;123.0804_117.5;130.0752_135.2;131.0856_293.8;133.1011_249.8;135.1169_185.1;145.1013_617.0;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 25 59 623 623_CNP0178911 0.8338072050743008 0.7745710086568518 InChI=1S/C15H22O/c1-11(2)9-15(16)10-13(4)14-7-5-12(3)6-8-14/h5-8,11,13H,9-10H2,1-4H3 896.0;1291.0;1091.0;348.0;448.0;1672.0;796.0;696.0;896.0;1291.0;796.0;796.0;348.0;448.0;1572.0;348.0;448.0;1291.0;1091.0;1091.0;1191.0;448.0;2167.0;843.0;743.0 2 79.054:[c]1[c][c][c][c][c]1;81.0696:[C]([C])([C])[C][C][C];83.0869:[C]([C])([C])[C][C][C];91.0547:[c]1[c]c([C])[c][c][c]1;93.0695:[c]1[c]c([C])[c][c][c]1;95.0855:[c]([c])c([c])[C]([C])[C];103.0529:[c]1[c][c][c][c]c1[C][C];105.0693:[c]1[c][c][c][c]c1[C][C];107.086:[c]1[c][c][c][c]c1[C][C];109.102:[C]([C])([C])[C][C][C][C][C];111.0806:[C]([C])[C]C([C][C][C])=O;117.0685:[c]1[c][c][c][c]c1[C]([C])[C];119.0877:[c]1[c]c([C])[c][c]c1[C][C];121.1007:[c]1[c]c([C])[c][c]c1[C][C];123.0804:[c]([c])[c][C]([C])[C]C([C])=O;133.1011:[c]1[c]c([C])[c][c]c1[C]([C])[C];135.1169:[c]1[c]c([C])[c][c]c1[C]([C])[C];143.0856:[c]1[c]c([C])[c][c]c1[C]([C])[C][C];145.1013:[c]1[c]c([C])[c][c]c1[C]([C])[C][C];159.117:[c]1[c]c([C])[c][c]c1[C]([C])[C][C][C];161.1318:[c]1[c]c([C])[c][c]c1[C]([C])[C][C][C];163.1127:[c]1[c]c([C])[c][c]c1[C]([C])[C][C]=O;173.132:[c]([c])c([c][c])[C]([C])[C][C][C][C]([C])[C];201.163:[c]1[c]c([C])[c][c]c1[C]([C])[C][C][C][C]([C])[C];202.1665:[c]1[c]c([C])[c][c]c1[C]([C])[C][C][C][C]([C])[C] 218.167065324 CNP0106641 C15H22O 79.054:[C6H4+2H]+H+;81.0696:[C6H11-2H]+;83.0869:[C6H11]+;91.0547:[C7H7]+;93.0695:[C7H7+H]+H+;95.0855:[C7H9+H]+H+;103.0529:[C8H8-H]+;105.0693:[C8H8]+H+;107.086:[C8H8+2H]+H+;109.102:[C8H15-2H]+;111.0806:[C7H12O-H]+;117.0685:[C9H10-H]+;119.0877:[C9H11]+;121.1007:[C9H11+H]+H+;123.0804:[C8H10O]+H+;133.1011:[C10H13]+;135.1169:[C10H13+H]+H+;143.0856:[C11H13-2H]+;145.1013:[C11H13]+;159.117:[C12H15]+;161.1318:[C12H15+H]+H+;163.1127:[C11H13O+H]+H+;173.132:[C13H19-2H]+;201.163:[C15H22-H]+;202.1665:[C15H22]+ UHFFFAOYSA FWSUEHMNQCROMJ 867.6265646213245 79.054_193.9;81.0696_323.2;83.0869_323.2;91.0547_734.6;93.0695_323.2;95.0855_293.8;103.0529_155.7;105.0693_470.1;107.086_208.6;109.102_199.8;111.0806_675.8;117.0685_258.6;119.0877_138.1;121.1007_352.6;123.0804_117.5;133.1011_249.8;135.1169_185.1;143.0856_126.3;145.1013_617.0;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 25 59 623 623_CNP0106641 0.7929909426540217 0.7707780919512102 InChI=1S/C15H22O/c1-12(2)5-4-6-13(3)15-9-7-14(11-16)8-10-15/h5,7,11,15H,3-4,6,8-10H2,1-2H3 1244.0;796.0;696.0;348.0;1291.0;796.0;696.0;796.0;696.0;348.0;448.0;1291.0;796.0;696.0;1060.0;1291.0;796.0;696.0;1160.0;1244.0;1044.0;348.0;796.0;843.0;743.0 2 79.0215:[C]([C]=[C][C]=O)[C];79.054:[C]1[C]=[C][C][C][C]1;81.0696:[C]1[C]=[C][C][C][C]1;83.0869:[C]([C][C])=C([C])[C];91.0547:[C]1[C]=C([C][C][C]1)[C];93.0695:[C]([C][C][C]=[C])=[C][C];95.0855:[C]([C][C][C]=[C])=[C][C];105.0693:[C]1[C]=[C][C][C][C]1[C]=[C];107.086:[C]1[C]=[C][C][C][C]1[C]=[C];109.102:[C]([C][C][C]=[C])=C([C])[C];111.0806:[C]1[C]=C([C][C][C]1)[C]=O;117.0685:[C]1[C]=C([C][C][C]1[C]=[C])[C];119.0877:[C]1[C]=[C][C][C][C]1C(=[C])[C];121.1007:[C]1[C]=[C][C][C][C]1C(=[C])[C];123.0804:[C]1[C]=C([C][C][C]1[C])[C]=O;131.0856:[C]1[C]=C([C][C][C]1C(=[C])[C])[C];133.1011:[C]([C])C(=[C])[C]1[C][C]=[C][C][C]1;135.1169:[C]([C])C(=[C])[C]1[C][C]=[C][C][C]1;145.1013:[C][C][C]C(=[C])[C]1[C][C]=[C][C][C]1;159.117:[C]([C][C]C(=[C])[C][C][C]=[C])=C([C])[C];161.1318:[C]([C][C]C(=[C])[C][C][C]=[C])=C([C])[C];163.1127:[C]([C])C(=[C])[C]1[C][C]=C([C][C]1)[C]=O;173.132:[C]([C][C]C(=[C])[C]1[C][C]=[C][C][C]1)=[C][C];201.163:[C]([C][C]C(=[C])[C]1[C][C]=C([C][C]1)[C])=C([C])[C];202.1665:[C]([C][C]C(=[C])[C]1[C][C]=C([C][C]1)[C])=C([C])[C] 218.167065324 CNP0296345 C15H22O 79.0215:[C5H5O-2H]+;79.054:[C6H8-H]+;81.0696:[C6H8]+H+;83.0869:[C6H11]+;91.0547:[C7H9-2H]+;93.0695:[C7H10-H]+;95.0855:[C7H10]+H+;105.0693:[C8H10-H]+;107.086:[C8H10]+H+;109.102:[C8H13]+;111.0806:[C7H9O+H]+H+;117.0685:[C9H11-2H]+;119.0877:[C9H12-H]+;121.1007:[C9H12]+H+;123.0804:[C8H9O+H]+H+;131.0856:[C10H13-2H]+;133.1011:[C10H14-H]+;135.1169:[C10H14]+H+;145.1013:[C11H15-2H]+;159.117:[C12H17-2H]+;161.1318:[C12H17]+;163.1127:[C11H15O]+;173.132:[C13H18-H]+;201.163:[C15H22-H]+;202.1665:[C15H22]+ UHFFFAOYSA JZLKKMAUZMMUMS 863.3779737827425 79.0215_146.9;79.054_193.9;81.0696_323.2;83.0869_323.2;91.0547_734.6;93.0695_323.2;95.0855_293.8;105.0693_470.1;107.086_208.6;109.102_199.8;111.0806_675.8;117.0685_258.6;119.0877_138.1;121.1007_352.6;123.0804_117.5;131.0856_293.8;133.1011_249.8;135.1169_185.1;145.1013_617.0;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 25 59 623 623_CNP0296345 0.9525737705959355 0.7635038910881157 InChI=1S/C15H22O/c1-11-7-8-13-12(2)6-5-9-15(3,4)16-14(13)10-11/h7-8,10,12H,5-6,9H2,1-4H3 1932.0;1584.0;1572.0;808.0;708.0;1572.0;1256.0;1056.0;1156.0;1920.0;2020.0;1256.0;1256.0;808.0;708.0;1572.0;1920.0;1156.0;808.0;708.0;1572.0;1256.0;808.0;808.0;708.0;696.0;2144.0;820.0;720.0 2 79.0215:[c]([c])[c]c([c])[O];79.054:[c][c]c([C])[c][c];81.0696:[C]([C])[C]([C])[c][c];83.0869:[C][C][C][C]([C])[C];91.0547:[c]1[c]c([C])[c][c][c]1;93.0695:[c]([c][c][C])[c][C][C];95.0855:[C]([C][C][C]([C])[C])[C];103.0529:[c]1[c][c][c][c]c1[C][C];105.0693:[c]1[c][c][c][c]c1[C][C];107.086:[c]([c][c][C])[c][C]([C])[C];109.102:[c]([c][c][C])[c][C]([C])[C];111.0806:[C]([C][C]C([C])([C])[O])[C];115.054:[c]1[c][c][c][c]c1[C]([C])[C];117.0685:[c]1[c]c([C])[c][c]c1[C][C];119.0877:[c]1[c]c([C])[c][c]c1[C][C];121.1007:[C]([C])[C]([C])[c][c][c][c][C];123.0804:[c]([C])[c]c([c])O[C]([C])[C];130.0752:[C]([C])[C]([C])c1[c][c][c][c][c]1;131.0856:[c]1[c]c([C])[c][c]c1[C]([C])[C];133.1011:[c]1[c]c([C])[c][c]c1[C]([C])[C];135.1169:[C]([C])[C]([C])[c][c][c]c([C])[c];143.0856:[C]([C][C])[C]([C])c1[c][c][c][c][c]1;145.1013:[C]([C])[C]([C])c1[c][c]c([C])[c][c]1;159.117:[C]([C][C])[C]([C])c1[c][c]c([C])[c][c]1;161.1318:[C]([C][C])[C]([C])c1[c][c]c([C])[c][c]1;163.1127:[c]1[c]c([C])[c]c([c]1)OC([C])([C])[C];173.132:[C]([C][C][C]([C])[C])[C]([C])c([c][c])[c][c];201.163:[C]([C][C][C]([C])[C])[C]([C])c1[c][c]c([C])[c][c]1;202.1665:[C]([C][C][C]([C])[C])[C]([C])c1[c][c]c([C])[c][c]1 218.167065324 CNP0402642 C15H22O 79.0215:[C5H3O]+;79.054:[C6H6]+H+;81.0696:[C6H9]+;83.0869:[C6H12-H]+;91.0547:[C7H6]+H+;93.0695:[C7H9]+;95.0855:[C7H13-2H]+;103.0529:[C8H7]+;105.0693:[C8H7+H]+H+;107.086:[C8H11]+;109.102:[C8H11+H]+H+;111.0806:[C7H13O-2H]+;115.054:[C9H9-2H]+;117.0685:[C9H10-H]+;119.0877:[C9H10]+H+;121.1007:[C9H13]+;123.0804:[C8H10O]+H+;130.0752:[C10H11-H]+;131.0856:[C10H12-H]+;133.1011:[C10H12]+H+;135.1169:[C10H14]+H+;143.0856:[C11H13-2H]+;145.1013:[C11H14-H]+;159.117:[C12H16-H]+;161.1318:[C12H16]+H+;163.1127:[C11H14O]+H+;173.132:[C13H19-2H]+;201.163:[C15H22-H]+;202.1665:[C15H22]+ UHFFFAOYSA QULTWZAMEKZDET 855.229863622828 79.0215_146.9;79.054_193.9;81.0696_323.2;83.0869_323.2;91.0547_734.6;93.0695_323.2;95.0855_293.8;103.0529_155.7;105.0693_470.1;107.086_208.6;109.102_199.8;111.0806_675.8;115.054_173.4;117.0685_258.6;119.0877_138.1;121.1007_352.6;123.0804_117.5;130.0752_135.2;131.0856_293.8;133.1011_249.8;135.1169_185.1;143.0856_126.3;145.1013_617.0;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 29 59 623 623_CNP0402642 0.7883020878894691 0.7585672970659068 InChI=1S/C15H22O/c1-11(2)14-9-8-12(3)6-5-7-13(4)15(16)10-14/h5,7-9,11,13-14H,3,6,10H2,1-2,4H3 1244.0;960.0;796.0;696.0;796.0;696.0;696.0;1244.0;1044.0;796.0;696.0;696.0;1244.0;796.0;696.0;696.0;1639.0;1244.0;1044.0;796.0;1244.0;1091.0;796.0;696.0;1244.0;843.0;743.0 2 79.0215:[C](=[C])[C]C([C])=O;79.054:[C]([C])C(=[C])[C]=[C];81.0696:[C](=[C])[C][C]([C])[C];83.0869:[C](=[C])[C][C]([C])[C];91.0547:[C]([C]=[C])C(=[C])[C]=[C];93.0695:[C]([C]=[C])C(=[C])[C]=[C];95.0855:[C]([C]=[C][C][C])[C]=[C];103.0529:[C]([C]=[C][C])C(=[C])[C]=[C];105.0693:[C]([C]=[C][C])C(=[C])[C]=[C];107.086:[C](=[C][C]=[C])[C][C]([C])[C];109.102:[C](=[C][C]=[C])[C][C]([C])[C];111.0806:[C][C]=[C][C]([C])C([C])=O;117.0685:[C]([C]=[C])C(=[C])[C]=[C][C][C];119.0877:[C]([C]=[C][C][C])C(=[C])[C]=[C];121.1007:[C]([C]=[C][C][C])C(=[C])[C]=[C];123.0804:[C]([C]=[C][C]([C])[C]=O)[C]=[C];130.0752:[C]([C]=[C][C]([C])[C])C(=[C])[C]=[C];131.0856:[C]([C]=[C])C(=[C])[C]=[C][C][C][C];133.1011:[C]([C]=[C])C(=[C])[C]=[C][C][C][C];135.1169:[C](=[C]C(=[C])[C])[C]([C])[C]([C])[C];145.1013:[C]([C]=[C])C(=[C])[C]=[C][C]([C])[C][C];159.117:[C]1[C]=[C][C]([C])[C][C][C][C]=[C]C1=[C];161.1318:[C]([C]=[C])C(=[C])[C]=[C][C]([C])[C]([C])[C];163.1127:[C]([C]=[C][C]([C])C([C])=O)C(=[C])[C]=[C];173.132:[C]([C]=[C][C][C])C(=[C])[C]=[C][C]([C])[C][C];201.163:[C]1[C]=[C][C]([C])[C][C][C]([C]=[C]C1=[C])[C]([C])[C];202.1665:[C]1[C]=[C][C]([C])[C][C][C]([C]=[C]C1=[C])[C]([C])[C] 218.167065324 CNP0358991 C15H22O 79.0215:[C5H5O-2H]+;79.054:[C6H7]+;81.0696:[C6H10-H]+;83.0869:[C6H10]+H+;91.0547:[C7H8-H]+;93.0695:[C7H8]+H+;95.0855:[C7H10]+H+;103.0529:[C8H9-2H]+;105.0693:[C8H9]+;107.086:[C8H12-H]+;109.102:[C8H12]+H+;111.0806:[C7H10O]+H+;117.0685:[C9H11-2H]+;119.0877:[C9H12-H]+;121.1007:[C9H12]+H+;123.0804:[C8H10O]+H+;130.0752:[C10H12-2H]+;131.0856:[C10H13-2H]+;133.1011:[C10H13]+;135.1169:[C10H16-H]+;145.1013:[C11H15-2H]+;159.117:[C12H15]+;161.1318:[C12H18-H]+;163.1127:[C11H14O]+H+;173.132:[C13H19-2H]+;201.163:[C15H22-H]+;202.1665:[C15H22]+ UHFFFAOYSA MXBCSENLKQWEHH 849.700196149414 79.0215_146.9;79.054_193.9;81.0696_323.2;83.0869_323.2;91.0547_734.6;93.0695_323.2;95.0855_293.8;103.0529_155.7;105.0693_470.1;107.086_208.6;109.102_199.8;111.0806_675.8;117.0685_258.6;119.0877_138.1;121.1007_352.6;123.0804_117.5;130.0752_135.2;131.0856_293.8;133.1011_249.8;135.1169_185.1;145.1013_617.0;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 27 59 623 623_CNP0358991 0.8363711428332012 0.745556890053925 InChI=1S/C15H22O/c1-11(2)15(16)10-7-13(4)14-8-5-12(3)6-9-14/h5-6,8-9,11,13H,7,10H2,1-4H3 896.0;1291.0;1091.0;348.0;448.0;1572.0;796.0;696.0;896.0;1291.0;796.0;796.0;348.0;448.0;1572.0;896.0;796.0;348.0;448.0;1091.0;1191.0;896.0;2167.0;843.0;743.0 2 79.054:[c]1[c][c][c][c][c]1;81.0696:[C]([C])[C][C]([C])[C];83.0869:[C]([C])[C][C]([C])[C];91.0547:[c]1[c]c([C])[c][c][c]1;93.0695:[c]1[c]c([C])[c][c][c]1;95.0855:[C][C][C]([C])c([c])[c];103.0529:[c]1[c][c][c][c]c1[C][C];105.0693:[c]1[c][c][c][c]c1[C][C];107.086:[c]1[c][c][c][c]c1[C][C];109.102:[C]([C][C][C])[C][C]([C])[C];111.0806:[C]([C][C][C])C([C][C])=O;117.0685:[c]1[c][c][c][c]c1[C]([C])[C];119.0877:[c]1[c]c([C])[c][c]c1[C][C];121.1007:[c]1[c]c([C])[c][c]c1[C][C];123.0804:[C]([C][C]([C])c([c])[c])[C]=O;130.0752:[c]1[c][c][c][c]c1[C]([C])[C][C];131.0856:[c]1[c][c][c][c]c1[C]([C])[C][C];133.1011:[c]1[c]c([C])[c][c]c1[C]([C])[C];135.1169:[c]1[c]c([C])[c][c]c1[C]([C])[C];159.117:[c]1[c]c([C])[c][c]c1[C]([C])[C][C][C];161.1318:[c]1[c]c([C])[c][c]c1[C]([C])[C][C][C];163.1127:[c]1[c][c][c][c]c1[C]([C])[C][C][C]=O;173.132:[c]([c])c([c][c])[C]([C])[C][C][C][C]([C])[C];201.163:[c]1[c]c([C])[c][c]c1[C]([C])[C][C][C][C]([C])[C];202.1665:[c]1[c]c([C])[c][c]c1[C]([C])[C][C][C][C]([C])[C] 218.167065324 CNP0159534 C15H22O 79.054:[C6H4+2H]+H+;81.0696:[C6H11-2H]+;83.0869:[C6H11]+;91.0547:[C7H7]+;93.0695:[C7H7+H]+H+;95.0855:[C7H10]+H+;103.0529:[C8H8-H]+;105.0693:[C8H8]+H+;107.086:[C8H8+2H]+H+;109.102:[C8H15-2H]+;111.0806:[C7H12O-H]+;117.0685:[C9H10-H]+;119.0877:[C9H11]+;121.1007:[C9H11+H]+H+;123.0804:[C8H10O]+H+;130.0752:[C10H12-2H]+;131.0856:[C10H12-H]+;133.1011:[C10H13]+;135.1169:[C10H13+H]+H+;159.117:[C12H15]+;161.1318:[C12H15+H]+H+;163.1127:[C11H12O+2H]+H+;173.132:[C13H19-2H]+;201.163:[C15H22-H]+;202.1665:[C15H22]+ UHFFFAOYSA UWAKTEDKARQVDV 835.1267424389462 79.054_193.9;81.0696_323.2;83.0869_323.2;91.0547_734.6;93.0695_323.2;95.0855_293.8;103.0529_155.7;105.0693_470.1;107.086_208.6;109.102_199.8;111.0806_675.8;117.0685_258.6;119.0877_138.1;121.1007_352.6;123.0804_117.5;130.0752_135.2;131.0856_293.8;133.1011_249.8;135.1169_185.1;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 25 59 623 623_CNP0159534 0.7808176470104055 0.7446403889798905 InChI=1S/C15H22O/c1-9(2)12-7-5-10(3)13-8-6-11(4)14(13)15(12)16/h9,12-13H,3,5-8H2,1-2,4H3 1492.0;796.0;696.0;796.0;1044.0;1144.0;1044.0;1244.0;796.0;696.0;796.0;796.0;1244.0;796.0;696.0;1044.0;1639.0;1539.0;796.0;696.0;1244.0;1091.0;1191.0;696.0;1244.0;843.0;743.0 2 79.0215:[C]([C])=C([C])[C]=O;79.054:[C]1[C]C([C])=[C][C]1;81.0696:[C]1[C]C([C])=[C][C]1;83.0869:[C]([C])[C][C]([C])[C];91.0547:[C]1[C][C]=[C][C]1[C]=[C];93.0695:[C]1[C][C]=[C][C]1[C]=[C];95.0855:[C]([C][C]=[C])[C][C][C];103.0529:[C]1[C][C]=[C][C]1C(=[C])[C];105.0693:[C]1[C]C([C])=[C][C]1[C]=[C];107.086:[C]1[C]C([C])=[C][C]1[C]=[C];109.102:[C]([C][C]=[C])[C][C]([C])[C];111.0806:[C]([C])[C]([C]([C])[C])[C]=O;117.0685:[C][C]C(=[C])[C]1[C][C][C]=[C]1;119.0877:[C]1[C]C([C])=[C][C]1C(=[C])[C];121.1007:[C]1[C]C([C])=[C][C]1C(=[C])[C];123.0804:[C]([C][C]=[C])[C]([C][C])[C]=O;130.0752:[C]1[C]C([C])=C([C]1C(=[C])[C])[C];131.0856:[C]1[C]C([C])=C([C]1C(=[C])[C])[C];133.1011:[C][C]C(=[C])[C]1[C][C]C([C])=[C]1;135.1169:[C][C]C(=[C])[C]1[C][C]C([C])=[C]1;145.1013:[C]([C]C(=[C])[C]1[C][C]C([C])=[C]1)[C];159.117:[C]1[C]C(=[C])[C]2[C][C]C([C])=C2[C][C]1;161.1318:[C]1[C]C(=[C])[C]2[C][C]C([C])=C2[C][C]1;163.1127:[C][C]C(=[C])[C]1[C][C]C([C])=C1[C]=O;173.132:[C]([C]C(=[C])[C]1[C][C]C([C])=[C]1)[C][C][C];201.163:[C]1[C]C(=[C])[C]2[C][C]C([C])=C2[C][C]1[C]([C])[C];202.1665:[C]1[C]C(=[C])[C]2[C][C]C([C])=C2[C][C]1[C]([C])[C] 218.167065324 CNP0076354 C15H22O 79.0215:[C5H4O-H]+;79.054:[C6H8-H]+;81.0696:[C6H8]+H+;83.0869:[C6H12-H]+;91.0547:[C7H7]+;93.0695:[C7H7+H]+H+;95.0855:[C7H11]+;103.0529:[C8H9-2H]+;105.0693:[C8H10-H]+;107.086:[C8H10]+H+;109.102:[C8H14-H]+;111.0806:[C7H12O-H]+;117.0685:[C9H11-2H]+;119.0877:[C9H12-H]+;121.1007:[C9H12]+H+;123.0804:[C8H11O]+;130.0752:[C10H12-2H]+;131.0856:[C10H12-H]+;133.1011:[C10H14-H]+;135.1169:[C10H14]+H+;145.1013:[C11H15-2H]+;159.117:[C12H15]+;161.1318:[C12H15+H]+H+;163.1127:[C11H14O]+H+;173.132:[C13H19-2H]+;201.163:[C15H22-H]+;202.1665:[C15H22]+ UHFFFAOYSA UYGROYIOOPLGAS 834.1001345883436 79.0215_146.9;79.054_193.9;81.0696_323.2;83.0869_323.2;91.0547_734.6;93.0695_323.2;95.0855_293.8;103.0529_155.7;105.0693_470.1;107.086_208.6;109.102_199.8;111.0806_675.8;117.0685_258.6;119.0877_138.1;121.1007_352.6;123.0804_117.5;130.0752_135.2;131.0856_293.8;133.1011_249.8;135.1169_185.1;145.1013_617.0;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 27 59 623 623_CNP0076354 0.876872025595808 0.7435029688615062 InChI=1S/C15H22O/c1-10-9-16-13-8-7-12-6-4-5-11(2)15(12,3)14(10)13/h6,10-11H,4-5,7-9H2,1-3H3 1244.0;1492.0;1392.0;1392.0;1244.0;1044.0;1144.0;1244.0;796.0;696.0;696.0;1868.0;1244.0;796.0;1392.0;1604.0;1504.0;1404.0;796.0;1256.0;1056.0;808.0;708.0;696.0;1056.0;820.0;720.0 2 79.0215:[C]1[C]OC([C])=[C]1;79.054:[C]([C])[C]([C])[C]=[C];81.0696:[C]([C])[C]([C])[C]=[C];83.0869:[C]([C])[C]([C])[C][C];91.0547:[C]1[C][C]=[C][C]([C])[C]1;93.0695:[C]1[C][C]=[C][C]([C])[C]1;95.0855:[C]1[C][C]=[C][C]([C])[C]1;105.0693:[C]1[C][C]=C([C])[C]([C])[C]1;107.086:[C]1[C][C]=[C][C]([C])[C]1[C];109.102:[C]1[C][C]=[C][C]([C])[C]1[C];111.0806:[C]([C])C1=[C][C]([C])[C]O1;117.0685:[C]1[C][C]C([C])([C][C])[C]=[C]1;119.0877:[C]1[C][C]=C([C][C])[C]([C])[C]1;121.1007:[C]1[C][C]=C([C])[C]([C])[C]1[C];123.0804:[C]([C])C(=C([C])O[C])[C][C];130.0752:[C]1[C]C(=[C])C([C])([C][C])[C]=[C]1;131.0856:[C]1[C]C(=[C])C([C])([C][C])[C]=[C]1;133.1011:[C]1[C]C(=[C])C([C])([C][C])[C]=[C]1;135.1169:[C]1[C][C]=C([C][C])[C]([C])[C]1[C];143.0856:[C]1[C][C]=C2[C][C][C]=[C]C2([C])[C]1;145.1013:[C]1[C][C]=C2[C][C][C]=[C]C2([C])[C]1;159.117:[C]1[C][C]=C2[C][C][C]=[C]C2([C])[C]1[C];161.1318:[C]1[C][C]=C2[C][C][C]=[C]C2([C])[C]1[C];163.1127:[C]1[C]C(=[C])[C]([C])C=2[C]([C])[C]OC12;173.132:[C]1[C][C]=C2[C][C][C]=C([C])C2([C])[C]1[C];201.163:[C]1[C][C]=C2[C][C][C]=C([C]([C])[C])C2([C])[C]1[C];202.1665:[C]1[C][C]=C2[C][C][C]=C([C]([C])[C])C2([C])[C]1[C] 218.167065324 CNP0104267 C15H22O 79.0215:[C5H5O-2H]+;79.054:[C6H8-H]+;81.0696:[C6H8]+H+;83.0869:[C6H11]+;91.0547:[C7H9-2H]+;93.0695:[C7H9]+;95.0855:[C7H9+H]+H+;105.0693:[C8H11-2H]+;107.086:[C8H12-H]+;109.102:[C8H12]+H+;111.0806:[C7H10O]+H+;117.0685:[C9H11-2H]+;119.0877:[C9H13-2H]+;121.1007:[C9H14-H]+;123.0804:[C8H11O]+;130.0752:[C10H12-2H]+;131.0856:[C10H12-H]+;133.1011:[C10H12]+H+;135.1169:[C10H16-H]+;143.0856:[C11H13-2H]+;145.1013:[C11H13]+;159.117:[C12H16-H]+;161.1318:[C12H16]+H+;163.1127:[C11H14O]+H+;173.132:[C13H17]+;201.163:[C15H22-H]+;202.1665:[C15H22]+ UHFFFAOYSA SHDASWCVGGMYEP 832.8260668801341 79.0215_146.9;79.054_193.9;81.0696_323.2;83.0869_323.2;91.0547_734.6;93.0695_323.2;95.0855_293.8;105.0693_470.1;107.086_208.6;109.102_199.8;111.0806_675.8;117.0685_258.6;119.0877_138.1;121.1007_352.6;123.0804_117.5;130.0752_135.2;131.0856_293.8;133.1011_249.8;135.1169_185.1;143.0856_126.3;145.1013_617.0;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 27 59 623 623_CNP0104267 0.8078467659295884 0.7431308477843809 InChI=1S/C15H22O/c1-12-6-5-7-13(2)14(16)9-11-15(3,4)10-8-12/h7-8,10H,1,5-6,9,11H2,2-4H3 1244.0;796.0;696.0;696.0;1244.0;796.0;696.0;1244.0;1044.0;796.0;696.0;696.0;1903.0;796.0;696.0;696.0;1639.0;1539.0;1244.0;796.0;1244.0;1244.0;796.0;696.0;1244.0;843.0;743.0 2 79.0215:[C]([C])=[C]C([C])=O;79.054:[C]([C])C(=[C])[C]=[C];81.0696:[C]([C])C(=[C])[C]=[C];83.0869:[C](=[C])C([C])([C])[C];91.0547:[C](=[C]C(=[C])[C])[C][C];93.0695:[C](=[C][C]=[C])[C]([C])[C];95.0855:[C](=[C][C]=[C])[C]([C])[C];103.0529:[C]([C][C]=[C])C(=[C])[C]=[C];105.0693:[C]([C][C]=[C])C(=[C])[C]=[C];107.086:[C](=[C]C(=[C])[C])[C]([C])[C];109.102:[C](=[C]C(=[C])[C])[C]([C])[C];111.0806:[C]([C])=C([C])C([C][C])=O;117.0685:[C]([C][C]=C([C])[C])C(=[C])[C];119.0877:[C]([C][C]=[C][C])C(=[C])[C]=[C];121.1007:[C]([C][C]=[C][C])C(=[C])[C]=[C];123.0804:[C]([C][C]=C([C])[C]=O)[C]=[C];130.0752:[C]([C][C]=C([C])[C])C(=[C])[C]=[C];131.0856:[C]([C][C]=C([C])[C])C(=[C])[C]=[C];133.1011:[C]([C])C(=[C])[C]=[C][C]([C])[C][C];135.1169:[C](=[C]C(=[C])[C])C([C])([C])[C][C];145.1013:[C]([C][C]=[C])C(=[C])[C]=[C][C]([C])[C];159.117:[C]([C][C]=[C])C(=[C])[C]=[C]C([C])([C])[C];161.1318:[C]([C][C]=[C][C])C(=[C])[C]=[C][C]([C])[C];163.1127:[C]([C][C]=C([C])C([C])=O)C(=[C])[C]=[C];173.132:[C]([C][C]=[C])C(=[C])[C]=[C]C([C])([C])[C][C];201.163:[C]1[C][C]=C([C])[C][C][C]C([C])([C])[C]=[C]C1=[C];202.1665:[C]1[C][C]=C([C])[C][C][C]C([C])([C])[C]=[C]C1=[C] 218.167065324 CNP0127917 C15H22O 79.0215:[C5H5O-2H]+;79.054:[C6H8-H]+;81.0696:[C6H8]+H+;83.0869:[C6H10]+H+;91.0547:[C7H9-2H]+;93.0695:[C7H10-H]+;95.0855:[C7H10]+H+;103.0529:[C8H9-2H]+;105.0693:[C8H9]+;107.086:[C8H12-H]+;109.102:[C8H12]+H+;111.0806:[C7H10O]+H+;117.0685:[C9H11-2H]+;119.0877:[C9H12-H]+;121.1007:[C9H12]+H+;123.0804:[C8H10O]+H+;130.0752:[C10H12-2H]+;131.0856:[C10H12-H]+;133.1011:[C10H15-2H]+;135.1169:[C10H16-H]+;145.1013:[C11H15-2H]+;159.117:[C12H17-2H]+;161.1318:[C12H18-H]+;163.1127:[C11H14O]+H+;173.132:[C13H19-2H]+;201.163:[C15H22-H]+;202.1665:[C15H22]+ UHFFFAOYSA STWOXFRHRGEHEV 832.4092398518036 79.0215_146.9;79.054_193.9;81.0696_323.2;83.0869_323.2;91.0547_734.6;93.0695_323.2;95.0855_293.8;103.0529_155.7;105.0693_470.1;107.086_208.6;109.102_199.8;111.0806_675.8;117.0685_258.6;119.0877_138.1;121.1007_352.6;123.0804_117.5;130.0752_135.2;131.0856_293.8;133.1011_249.8;135.1169_185.1;145.1013_617.0;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 27 59 623 623_CNP0127917 0.8583128981377045 0.7424728435310191 InChI=1S/C15H22O/c1-11(2)14-8-5-12(3)6-10-15(16)13(4)7-9-14/h5,8,11,14H,3-4,6-7,9-10H2,1-2H3 1772.0;796.0;696.0;696.0;1244.0;1044.0;796.0;1903.0;1244.0;796.0;696.0;696.0;1244.0;1044.0;796.0;696.0;1639.0;1244.0;1044.0;796.0;1244.0;1091.0;796.0;696.0;1244.0;843.0;743.0 2 79.0215:[C]([C][C][C])[C]=O;79.054:[C]=[C]C(=[C])[C][C];81.0696:[C]=[C]C(=[C])[C][C];83.0869:[C](=[C])[C][C]([C])[C];91.0547:[C](=[C][C]=[C])[C][C][C];93.0695:[C](=[C][C]=[C])[C][C][C];95.0855:[C](=[C])[C]([C])[C]([C])[C];103.0529:[C]([C]C(=[C])[C])[C][C]=[C];105.0693:[C](=[C][C]=[C])[C]([C])[C][C];107.086:[C](=[C][C]=[C])[C][C]([C])[C];109.102:[C](=[C][C]=[C])[C][C]([C])[C];111.0806:[C][C]C(=[C])C([C][C])=O;117.0685:[C](=[C][C]=[C])[C][C][C][C]=[C];119.0877:[C](=[C][C]=[C])[C][C][C][C]=[C];121.1007:[C](=[C][C]=[C])[C]([C])[C]([C])[C];123.0804:[C]([C][C]=[C])C(C(=[C])[C])=O;130.0752:[C]=[C]C(=[C])[C][C][C]C(=[C])[C];131.0856:[C](=[C]C(=[C])[C])[C][C][C][C]=[C];133.1011:[C](=[C]C(=[C])[C])[C][C][C][C]=[C];135.1169:[C](=[C]C(=[C])[C])[C]([C])[C]([C])[C];145.1013:[C](=[C][C]=[C])[C]([C][C][C]=[C])[C][C];159.117:[C]1=[C]C(=[C])[C][C][C]C(=[C])[C][C][C]1;161.1318:[C](=[C][C]=[C])[C]([C][C][C]=[C])[C]([C])[C];163.1127:[C]=[C]C(=[C])[C][C]C(C(=[C])[C][C])=O;173.132:[C](=[C]C(=[C])[C][C])[C]([C][C][C]=[C])[C][C];201.163:[C]1=[C]C(=[C])[C][C][C]C(=[C])[C][C][C]1[C]([C])[C];202.1665:[C]1=[C]C(=[C])[C][C][C]C(=[C])[C][C][C]1[C]([C])[C] 218.167065324 CNP0222962 C15H22O 79.0215:[C5H5O-2H]+;79.054:[C6H8-H]+;81.0696:[C6H8]+H+;83.0869:[C6H10]+H+;91.0547:[C7H9-2H]+;93.0695:[C7H9]+;95.0855:[C7H12-H]+;103.0529:[C8H9-2H]+;105.0693:[C8H11-2H]+;107.086:[C8H12-H]+;109.102:[C8H12]+H+;111.0806:[C7H10O]+H+;117.0685:[C9H11-2H]+;119.0877:[C9H11]+;121.1007:[C9H14-H]+;123.0804:[C8H10O]+H+;130.0752:[C10H12-2H]+;131.0856:[C10H13-2H]+;133.1011:[C10H13]+;135.1169:[C10H16-H]+;145.1013:[C11H15-2H]+;159.117:[C12H15]+;161.1318:[C12H18-H]+;163.1127:[C11H14O]+H+;173.132:[C13H19-2H]+;201.163:[C15H22-H]+;202.1665:[C15H22]+ UHFFFAOYSA DCXWDHRJJUEDIX 831.6721841610148 79.0215_146.9;79.054_193.9;81.0696_323.2;83.0869_323.2;91.0547_734.6;93.0695_323.2;95.0855_293.8;103.0529_155.7;105.0693_470.1;107.086_208.6;109.102_199.8;111.0806_675.8;117.0685_258.6;119.0877_138.1;121.1007_352.6;123.0804_117.5;130.0752_135.2;131.0856_293.8;133.1011_249.8;135.1169_185.1;145.1013_617.0;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 27 59 623 623_CNP0222962 0.8578058694149908 0.7420494072372031 InChI=1S/C15H22O/c1-11(2)6-5-7-12(3)14-9-8-13(4)15(16)10-14/h6,8,14H,3,5,7,9-10H2,1-2,4H3 1244.0;1244.0;1044.0;348.0;1244.0;796.0;696.0;1244.0;1044.0;348.0;448.0;1291.0;1091.0;796.0;896.0;1291.0;1091.0;796.0;1291.0;1244.0;1044.0;348.0;1244.0;843.0;743.0 2 79.0215:[C](=[C])[C][C][C]=O;79.054:[C]([C])C(=[C])[C][C];81.0696:[C]([C])C(=[C])[C][C];83.0869:[C]([C][C])=C([C])[C];91.0547:[C]([C]=[C][C])[C][C]=[C];93.0695:[C]([C][C][C]=[C])=[C][C];95.0855:[C]([C][C][C]=[C])=[C][C];105.0693:[C]([C]=[C][C])[C]C(=[C])[C];107.086:[C]([C]=[C][C])[C]C(=[C])[C];109.102:[C]([C][C][C]=[C])=C([C])[C];111.0806:[C]1[C]=C([C])C([C][C]1)=O;117.0685:[C]1[C]=C([C])[C][C][C]1[C]=[C];119.0877:[C]1[C]=C([C])[C][C][C]1[C]=[C];121.1007:[C]([C][C]C(=[C])[C])=C([C])[C];123.0804:[C]1[C]=[C]C([C][C]1[C]=[C])=O;131.0856:[C]1[C]=C([C])[C][C][C]1C(=[C])[C];133.1011:[C]1[C]=C([C])[C][C][C]1C(=[C])[C];135.1169:[C]([C][C]C(=[C])[C][C])=C([C])[C];145.1013:[C]([C])C(=[C])[C]1[C][C]=C([C])[C][C]1;159.117:[C]([C][C]C(=[C])[C][C][C]=[C][C])=[C][C];161.1318:[C]([C][C]C(=[C])[C][C][C]=[C][C])=[C][C];163.1127:[C]([C])C(=[C])[C]1[C][C]=C([C])C([C]1)=O;173.132:[C]([C][C]C(=[C])[C]([C][C]=[C][C])[C])=[C][C];201.163:[C]([C][C]C(=[C])[C]1[C][C]=C([C])[C][C]1)=C([C])[C];202.1665:[C]([C][C]C(=[C])[C]1[C][C]=C([C])[C][C]1)=C([C])[C] 218.167065324 CNP0311007 C15H22O 79.0215:[C5H5O-2H]+;79.054:[C6H9-2H]+;81.0696:[C6H9]+;83.0869:[C6H11]+;91.0547:[C7H9-2H]+;93.0695:[C7H10-H]+;95.0855:[C7H10]+H+;105.0693:[C8H11-2H]+;107.086:[C8H11]+;109.102:[C8H13]+;111.0806:[C7H9O+H]+H+;117.0685:[C9H11-2H]+;119.0877:[C9H11]+;121.1007:[C9H14-H]+;123.0804:[C8H8O+2H]+H+;131.0856:[C10H13-2H]+;133.1011:[C10H13]+;135.1169:[C10H16-H]+;145.1013:[C11H15-2H]+;159.117:[C12H17-2H]+;161.1318:[C12H17]+;163.1127:[C11H15O]+;173.132:[C13H19-2H]+;201.163:[C15H22-H]+;202.1665:[C15H22]+ UHFFFAOYSA FNSXIWZZZIJORF 831.1978769989425 79.0215_146.9;79.054_193.9;81.0696_323.2;83.0869_323.2;91.0547_734.6;93.0695_323.2;95.0855_293.8;105.0693_470.1;107.086_208.6;109.102_199.8;111.0806_675.8;117.0685_258.6;119.0877_138.1;121.1007_352.6;123.0804_117.5;131.0856_293.8;133.1011_249.8;135.1169_185.1;145.1013_617.0;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 25 59 623 623_CNP0311007 0.9341021293022288 0.7397075603066142 InChI=1S/C15H22O/c1-10(2)12-5-6-13(9-16)14-7-4-11(3)15(14)8-12/h4,6,9-10,12,14-15H,5,7-8H2,1-3H3 1244.0;796.0;696.0;796.0;1408.0;796.0;696.0;1244.0;1044.0;1044.0;1044.0;1144.0;1244.0;1044.0;1044.0;796.0;1639.0;1244.0;1044.0;1044.0;796.0;1091.0;1191.0;696.0;796.0;843.0;743.0 2 79.0215:[C]([C][C])=[C][C]=O;79.054:[C]1[C]=C([C])[C][C]1;81.0696:[C]1[C]=C([C])[C][C]1;83.0869:[C]([C])([C])[C]([C])[C];91.0547:[C]1[C]=C([C])[C][C]1[C];93.0695:[C]1[C]=C([C])[C]([C])[C]1;95.0855:[C]1[C]=C([C])[C]([C])[C]1;103.0529:[C]1[C]=C([C])[C][C]1[C]=[C];105.0693:[C]1[C]=C([C])[C][C]1[C]=[C];107.086:[C]1[C]=C([C])[C]([C][C])[C]1;109.102:[C]([C][C]([C])[C]([C])[C])=[C];111.0806:[C]([C][C][C][C])=[C][C]=O;117.0685:[C]1[C]=C([C])[C]([C])[C]1[C]=[C];119.0877:[C]1[C]=C([C])[C]([C])[C]1[C]=[C];121.1007:[C]1[C]=C([C])[C]([C][C][C])[C]1;123.0804:[C]([C][C][C]([C])[C])=[C][C]=O;130.0752:[C]1[C]=C([C])[C]([C])[C]1C(=[C])[C];131.0856:[C]([C])=[C][C]1[C][C]=C([C])[C]1[C];133.1011:[C]([C])=[C][C]1[C][C]=C([C])[C]1[C];135.1169:[C]1[C]=C([C])[C]([C][C][C][C])[C]1;145.1013:[C]=1[C][C][C][C]2C([C])=[C][C][C]2[C]1;159.117:[C]=1[C][C][C][C]2C([C])=[C][C][C]2C1[C];161.1318:[C]=1[C][C][C][C]2C([C])=[C][C][C]2C1[C];163.1127:[C]([C])=C([C]=O)[C]1[C][C]=C([C])[C]1[C];173.132:[C]=1[C][C]([C][C]2C([C])=[C][C][C]2[C]1)[C][C];201.163:[C]=1[C][C]([C][C]2C([C])=[C][C][C]2C1[C])[C]([C])[C];202.1665:[C]=1[C][C]([C][C]2C([C])=[C][C][C]2C1[C])[C]([C])[C] 218.167065324 CNP0271283 C15H22O 79.0215:[C5H5O-2H]+;79.054:[C6H8-H]+;81.0696:[C6H8]+H+;83.0869:[C6H12-H]+;91.0547:[C7H8-H]+;93.0695:[C7H10-H]+;95.0855:[C7H10]+H+;103.0529:[C8H9-2H]+;105.0693:[C8H9]+;107.086:[C8H11]+;109.102:[C8H13]+;111.0806:[C7H9O+H]+H+;117.0685:[C9H11-2H]+;119.0877:[C9H11]+;121.1007:[C9H13]+;123.0804:[C8H12O-H]+;130.0752:[C10H12-2H]+;131.0856:[C10H13-2H]+;133.1011:[C10H13]+;135.1169:[C10H15]+;145.1013:[C11H14-H]+;159.117:[C12H15]+;161.1318:[C12H15+H]+H+;163.1127:[C11H14O]+H+;173.132:[C13H18-H]+;201.163:[C15H22-H]+;202.1665:[C15H22]+ UHFFFAOYSA KOPLSNYTFLKVCJ 828.5746848260529 79.0215_146.9;79.054_193.9;81.0696_323.2;83.0869_323.2;91.0547_734.6;93.0695_323.2;95.0855_293.8;103.0529_155.7;105.0693_470.1;107.086_208.6;109.102_199.8;111.0806_675.8;117.0685_258.6;119.0877_138.1;121.1007_352.6;123.0804_117.5;130.0752_135.2;131.0856_293.8;133.1011_249.8;135.1169_185.1;145.1013_617.0;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 27 59 623 623_CNP0271283 0.896048667953706 0.7383787614845829 InChI=1S/C15H22O/c1-12(2)5-4-6-13(3)15-9-7-14(11-16)8-10-15/h5,7,9,11,13H,4,6,8,10H2,1-3H3 1044.0;696.0;896.0;348.0;1091.0;1191.0;796.0;796.0;696.0;896.0;1672.0;1291.0;796.0;696.0;896.0;1291.0;796.0;696.0;1160.0;1244.0;1044.0;348.0;796.0;843.0;743.0 2 79.0215:[C]([C]=[C][C]=O)=[C];79.054:[C]=1[C]=[C][C][C][C]1;81.0696:[C]=1[C]=[C][C][C][C]1;83.0869:[C]([C][C])=C([C])[C];91.0547:[C]=1[C]=C([C][C][C]1)[C];93.0695:[C]=1[C]=C([C][C][C]1)[C];95.0855:[C]([C][C][C][C])=[C][C];105.0693:[C]=1[C]=[C][C][C]C1[C][C];107.086:[C]=1[C]=[C][C][C]C1[C][C];109.102:[C]=1[C]=[C][C][C]C1[C][C];111.0806:[C]([C][C][C]=O)[C][C][C];117.0685:[C]=1[C]=C([C][C]C1[C][C])[C];119.0877:[C]=1[C]=[C][C][C]C1[C]([C])[C];121.1007:[C]=1[C]=[C][C][C]C1[C]([C])[C];123.0804:[C]=1[C]=C([C][C]C1[C])[C]=O;131.0856:[C]=1[C]=C([C][C]C1[C]([C])[C])[C];133.1011:[C]([C])[C]([C])C1=[C][C]=[C][C][C]1;135.1169:[C]([C])[C]([C])C1=[C][C]=[C][C][C]1;145.1013:[C][C][C][C]([C])C1=[C][C]=[C][C][C]1;159.117:[C]([C][C][C]([C])[C]=[C][C]=[C])=C([C])[C];161.1318:[C]([C][C][C]([C])[C]=[C][C]=[C])=C([C])[C];163.1127:[C]([C])[C]([C])C1=[C][C]=C([C][C]1)[C]=O;173.132:[C]([C][C][C]([C])C1=[C][C]=[C][C][C]1)=[C][C];201.163:[C]([C][C][C]([C])C1=[C][C]=C([C][C]1)[C])=C([C])[C];202.1665:[C]([C][C][C]([C])C1=[C][C]=C([C][C]1)[C])=C([C])[C] 218.167065324 CNP0174741 C15H22O 79.0215:[C5H3O]+;79.054:[C6H6]+H+;81.0696:[C6H6+2H]+H+;83.0869:[C6H11]+;91.0547:[C7H7]+;93.0695:[C7H7+H]+H+;95.0855:[C7H12-H]+;105.0693:[C8H10-H]+;107.086:[C8H10]+H+;109.102:[C8H10+2H]+H+;111.0806:[C7H9O+H]+H+;117.0685:[C9H11-2H]+;119.0877:[C9H12-H]+;121.1007:[C9H12]+H+;123.0804:[C8H8O+2H]+H+;131.0856:[C10H13-2H]+;133.1011:[C10H14-H]+;135.1169:[C10H14]+H+;145.1013:[C11H15-2H]+;159.117:[C12H17-2H]+;161.1318:[C12H17]+;163.1127:[C11H15O]+;173.132:[C13H18-H]+;201.163:[C15H22-H]+;202.1665:[C15H22]+ UHFFFAOYSA IAYOZXCTYXYCHP 827.0862465238873 79.0215_146.9;79.054_193.9;81.0696_323.2;83.0869_323.2;91.0547_734.6;93.0695_323.2;95.0855_293.8;105.0693_470.1;107.086_208.6;109.102_199.8;111.0806_675.8;117.0685_258.6;119.0877_138.1;121.1007_352.6;123.0804_117.5;131.0856_293.8;133.1011_249.8;135.1169_185.1;145.1013_617.0;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 25 59 623 623_CNP0174741 0.8471794722148818 0.7309848076471819 InChI=1S/C15H22O/c1-11(2)13-7-9-15(3)8-6-12(10-16)4-5-14(13)15/h5-6,10-11,13H,4,7-9H2,1-3H3 1756.0;1408.0;1308.0;796.0;1244.0;1044.0;1144.0;1244.0;1044.0;1044.0;1044.0;1144.0;1244.0;1044.0;1044.0;1044.0;1639.0;1244.0;1044.0;796.0;796.0;1091.0;1044.0;696.0;796.0;843.0;743.0 2 79.0215:[C]([C][C][C]=O)=[C];79.054:[C]1[C][C][C][C]1[C];81.0696:[C]1[C][C][C][C]1[C];83.0869:[C][C][C][C]([C])[C];91.0547:[C]1[C][C]C(=[C])[C]1[C];93.0695:[C]1[C][C]C(=[C])[C]1[C];95.0855:[C]1[C][C]C(=[C])[C]1[C];103.0529:[C]=1[C][C]=[C][C][C]([C])[C]1;105.0693:[C]=1[C][C]=[C][C][C]([C])[C]1;107.086:[C]1[C][C]C(=[C])C1([C])[C];109.102:[C]([C])=[C][C]([C])[C]([C])[C];111.0806:[C]([C]=[C][C]=O)[C]([C])[C];117.0685:[C]=1[C][C]=[C][C]C([C])([C])[C]1;119.0877:[C]=1[C][C]=[C][C]C([C])([C])[C]1;121.1007:[C]1[C][C]([C][C])C(=[C])[C]1[C];123.0804:[C]([C]=C([C])[C]=O)[C]([C])[C];130.0752:[C]=1[C]C(=[C][C]C([C])([C])[C]1)[C];131.0856:[C]=1[C][C]=[C][C]C([C])([C][C])[C]1;133.1011:[C]=1[C][C]=[C][C]C([C])([C][C])[C]1;135.1169:[C]1[C][C]([C]([C])[C])C(=[C])[C]1[C];145.1013:[C]=1[C][C]=[C][C]C2([C])[C][C][C]C12;159.117:[C]=1[C]C(=[C][C]C2([C])[C][C][C]C12)[C];161.1318:[C]=1[C][C]=[C][C][C]([C])C1[C][C]([C])[C];163.1127:[C]=1[C]C(=[C][C]C([C])([C][C])[C]1)[C]=O;173.132:[C]=1[C][C]=[C][C]C2([C])[C][C][C]([C][C])C12;201.163:[C]=1[C]C(=[C][C]C2([C])[C][C][C]([C]([C])[C])C12)[C];202.1665:[C]=1[C]C(=[C][C]C2([C])[C][C][C]([C]([C])[C])C12)[C] 218.167065324 CNP0261843 C15H22O 79.0215:[C5H4O-H]+;79.054:[C6H8-H]+;81.0696:[C6H8]+H+;83.0869:[C6H12-H]+;91.0547:[C7H9-2H]+;93.0695:[C7H9]+;95.0855:[C7H9+H]+H+;103.0529:[C8H9-2H]+;105.0693:[C8H9]+;107.086:[C8H11]+;109.102:[C8H13]+;111.0806:[C7H9O+H]+H+;117.0685:[C9H11-2H]+;119.0877:[C9H11]+;121.1007:[C9H13]+;123.0804:[C8H11O]+;130.0752:[C10H12-2H]+;131.0856:[C10H13-2H]+;133.1011:[C10H13]+;135.1169:[C10H16-H]+;145.1013:[C11H14-H]+;159.117:[C12H15]+;161.1318:[C12H17]+;163.1127:[C11H14O]+H+;173.132:[C13H18-H]+;201.163:[C15H22-H]+;202.1665:[C15H22]+ UHFFFAOYSA SZOHSTQGGUHULY 818.8039964845563 79.0215_146.9;79.054_193.9;81.0696_323.2;83.0869_323.2;91.0547_734.6;93.0695_323.2;95.0855_293.8;103.0529_155.7;105.0693_470.1;107.086_208.6;109.102_199.8;111.0806_675.8;117.0685_258.6;119.0877_138.1;121.1007_352.6;123.0804_117.5;130.0752_135.2;131.0856_293.8;133.1011_249.8;135.1169_185.1;145.1013_617.0;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 27 59 623 623_CNP0261843 0.8386562598495999 0.7303800461651127 InChI=1S/C15H22O/c1-11-5-7-12(8-6-11)15(4)10-9-13(16)14(15,2)3/h5,7H,6,8-10H2,1-4H3 696.0;896.0;1044.0;1492.0;348.0;448.0;1244.0;1044.0;1144.0;1091.0;696.0;1244.0;796.0;696.0;1308.0;1244.0;796.0;696.0;1244.0;1244.0;796.0;796.0;1244.0;843.0;743.0 2 79.054:[C]=1[C]=[C][C][C][C]1;81.0696:[C]=1[C]=[C][C][C][C]1;83.0869:[C]([C])([C])[C]([C])[C];91.0547:[C]([C]=[C][C])=[C][C][C];93.0695:[C]=1[C]=C([C])[C][C][C]1;95.0855:[C]=1[C]=C([C])[C][C][C]1;103.0529:[C]=1[C]=[C][C][C]C1[C][C];105.0693:[C]=1[C]=[C][C][C]C1[C][C];107.086:[C]=1[C]=[C][C][C]C1[C][C];109.102:[C]1[C][C]C([C])([C])[C]1[C];111.0806:[C]1[C]C([C]([C])[C]1[C])=O;117.0685:[C]=1[C]=[C][C][C]C1[C]([C])[C];119.0877:[C]=1[C]=C([C])[C][C]C1[C][C];121.1007:[C]=1[C]=C([C])[C][C]C1[C][C];123.0804:[C]1[C]C([C]([C])C1([C])[C])=O;131.0856:[C]=1[C]=[C][C][C]C1[C]([C])[C][C];133.1011:[C]=1[C]=C([C])[C][C]C1[C]([C])[C];135.1169:[C]=1[C]=C([C])[C][C]C1[C]([C])[C];145.1013:[C]=1[C]=[C][C][C]C1[C]([C])[C]([C])[C];159.117:[C]=1[C]=[C][C][C]C1C([C])([C])[C]([C])[C];161.1318:[C]=1[C]=C([C])[C][C]C1[C]([C])[C]([C])[C];163.1127:[C]1[C]C(C([C])([C])C1([C])C(=[C])[C])=O;173.132:[C]=1[C]=[C][C][C]C1C([C])([C][C])[C]([C])[C];201.163:[C]=1[C]=C([C])[C][C]C1C2([C])[C][C][C]C2([C])[C];202.1665:[C]=1[C]=C([C])[C][C]C1C2([C])[C][C][C]C2([C])[C] 218.167065324 CNP0222724 C15H22O 79.054:[C6H6]+H+;81.0696:[C6H6+2H]+H+;83.0869:[C6H11]+;91.0547:[C7H8-H]+;93.0695:[C7H9]+;95.0855:[C7H9+H]+H+;103.0529:[C8H9-2H]+;105.0693:[C8H9]+;107.086:[C8H9+H]+H+;109.102:[C8H13]+;111.0806:[C7H10O]+H+;117.0685:[C9H11-2H]+;119.0877:[C9H12-H]+;121.1007:[C9H12]+H+;123.0804:[C8H10O]+H+;131.0856:[C10H13-2H]+;133.1011:[C10H14-H]+;135.1169:[C10H14]+H+;145.1013:[C11H15-2H]+;159.117:[C12H17-2H]+;161.1318:[C12H18-H]+;163.1127:[C11H16O-H]+;173.132:[C13H19-2H]+;201.163:[C15H22-H]+;202.1665:[C15H22]+ UHFFFAOYSA CPZUIEDKSQQGFD 818.1265800550246 79.054_193.9;81.0696_323.2;83.0869_323.2;91.0547_734.6;93.0695_323.2;95.0855_293.8;103.0529_155.7;105.0693_470.1;107.086_208.6;109.102_199.8;111.0806_675.8;117.0685_258.6;119.0877_138.1;121.1007_352.6;123.0804_117.5;131.0856_293.8;133.1011_249.8;135.1169_185.1;145.1013_617.0;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 25 59 623 623_CNP0222724 0.8338535330838974 0.7272271399763279 InChI=1S/C15H22O/c1-9-5-6-12-14(15(12,3)4)13-10(2)7-16-8-11(9)13/h5,8,10,12-14H,6-7H2,1-4H3 1244.0;1056.0;796.0;696.0;1504.0;1404.0;960.0;1856.0;1244.0;1044.0;1144.0;1144.0;1504.0;796.0;960.0;1508.0;1408.0;1308.0;1044.0;1256.0;1056.0;808.0;708.0;796.0;1056.0;820.0;720.0 2 79.0215:[C]1[C]O[C]=[C][C]1;79.054:[C][C]=C([C])[C]=[C];81.0696:[C]1([C])[C]C1([C])[C];83.0869:[C]1([C])[C]C1([C])[C];91.0547:[C]([C]=C([C])[C]=[C])[C];93.0695:[C]([C]=C([C])[C]=[C])[C];95.0855:[C]([C])[C]1[C]C1([C])[C];103.0529:[C]1[C]=C([C])[C][C][C][C]1;105.0693:[C]([C]=[C])[C]1[C]C1([C])[C];107.086:[C]([C]=[C])[C]1[C]C1([C])[C];109.102:[C]([C]=[C])[C]1[C]C1([C])[C];111.0806:[C][C]=C([C])[C]=[C]O[C];119.0877:[C](=[C])[C][C]1[C]([C])C1([C])[C];121.1007:[C]([C]=[C][C])[C]1[C]C1([C])[C];123.0804:[C]([C])C1=[C]O[C][C]([C])[C]1;130.0752:[C]1[C]=[C][C][C][C]2[C]1C2([C])[C];131.0856:[C]1[C]=[C][C][C][C]2[C]1C2([C])[C];133.1011:[C]1[C]=[C][C][C][C]2[C]1C2([C])[C];135.1169:[C]([C]=[C][C])[C]1[C]([C])C1([C])[C];143.0856:[C]1[C]=[C]C(=[C])[C][C]2[C]1C2([C])[C];145.1013:[C]1[C]=[C]C(=[C])[C][C]2[C]1C2([C])[C];159.117:[C]1[C]=C([C])C(=[C])[C][C]2[C]1C2([C])[C];161.1318:[C]1[C]=C([C])C(=[C])[C][C]2[C]1C2([C])[C];163.1127:[C]1([C])[C]O[C]=[C][C]1[C]2[C]C2([C])[C];173.132:[C]1[C]=[C]C(=[C])[C]([C][C])[C]2[C]1C2([C])[C];201.163:[C]1[C]=C([C])C(=[C])[C]([C]([C])[C])[C]2[C]1C2([C])[C];202.1665:[C]1[C]=C([C])C(=[C])[C]([C]([C])[C])[C]2[C]1C2([C])[C] 218.167065324 CNP0116004 C15H22O 79.0215:[C5H5O-2H]+;79.054:[C6H7]+;81.0696:[C6H10-H]+;83.0869:[C6H10]+H+;91.0547:[C7H8-H]+;93.0695:[C7H8]+H+;95.0855:[C7H11]+;103.0529:[C8H9-2H]+;105.0693:[C8H11-2H]+;107.086:[C8H11]+;109.102:[C8H11+H]+H+;111.0806:[C7H9O+H]+H+;119.0877:[C9H12-H]+;121.1007:[C9H14-H]+;123.0804:[C8H11O]+;130.0752:[C10H12-2H]+;131.0856:[C10H12-H]+;133.1011:[C10H12]+H+;135.1169:[C10H15]+;143.0856:[C11H13-2H]+;145.1013:[C11H13]+;159.117:[C12H16-H]+;161.1318:[C12H16]+H+;163.1127:[C11H16O-H]+;173.132:[C13H17]+;201.163:[C15H22-H]+;202.1665:[C15H22]+ UHFFFAOYSA PEDRFNLMEGPQLB 814.5948894358622 79.0215_146.9;79.054_193.9;81.0696_323.2;83.0869_323.2;91.0547_734.6;93.0695_323.2;95.0855_293.8;103.0529_155.7;105.0693_470.1;107.086_208.6;109.102_199.8;111.0806_675.8;119.0877_138.1;121.1007_352.6;123.0804_117.5;130.0752_135.2;131.0856_293.8;133.1011_249.8;135.1169_185.1;143.0856_126.3;145.1013_617.0;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 27 59 623 623_CNP0116004 0.7950205809794805 0.7261908910090219 InChI=1S/C15H22O/c1-10(2)14(16)12-8-13-11(3)6-5-7-15(13,4)9-12/h8,10H,5-7,9H2,1-4H3 1244.0;1308.0;1308.0;1044.0;1244.0;1044.0;1144.0;1244.0;1044.0;796.0;696.0;696.0;1244.0;1044.0;796.0;1508.0;896.0;796.0;696.0;896.0;1903.0;1091.0;1191.0;896.0;1539.0;843.0;743.0 2 79.0215:[C]([C])C([C]=[C])=O;79.054:[C]1=[C][C][C]([C])[C]1;81.0696:[C]([C])C([C])=[C][C];83.0869:[C][C][C][C]([C])[C];91.0547:[C]1[C][C][C]([C])[C]=[C]1;93.0695:[C]1[C][C][C]([C])[C]=[C]1;95.0855:[C]1[C][C][C]([C])[C]=[C]1;103.0529:[C]([C])=C1[C]=[C][C][C]1[C];105.0693:[C]([C])=C1[C]=[C][C][C]1[C];107.086:[C]1[C][C][C]([C])[C]=C1[C];109.102:[C]1[C][C][C]([C])[C]=C1[C];111.0806:[C]([C])([C])C(C(=[C])[C])=O;117.0685:C([C])([C])=C1[C]=[C][C][C]1[C];119.0877:C([C])([C])=C1[C]=[C][C][C]1[C];121.1007:[C]1[C][C]C([C])([C])[C]=C1[C];123.0804:C1(=[C][C]C([C])([C])[C]1)[C]=O;130.0752:[C]1[C][C]C2([C])[C][C]=[C]C2=[C]1;131.0856:[C]1[C][C]C2([C])[C][C]=[C]C2=[C]1;133.1011:[C]1[C][C]C2([C])[C][C]=[C]C2=[C]1;135.1169:[C]1[C][C]C2([C])[C][C]=[C]C2=[C]1;145.1013:[C]([C])([C])[C]C1=[C][C]C([C])([C])[C]1;159.117:[C]1[C][C]C2([C])[C]C(=[C]C2=C1[C])[C];161.1318:[C]1[C][C]C2([C])[C]C(=[C]C2=C1[C])[C];163.1127:[C]1[C][C]C2([C])[C]C(=[C]C2=[C]1)[C]=O;173.132:[C]([C])([C])[C]C1=[C]C(=C([C])[C])[C]([C])[C]1;201.163:[C]1[C][C]C2([C])[C]C(=[C]C2=C1[C])[C][C]([C])[C];202.1665:[C]1[C][C]C2([C])[C]C(=[C]C2=C1[C])[C][C]([C])[C] 218.167065324 CNP0264244 C15H22O 79.0215:[C5H5O-2H]+;79.054:[C6H6]+H+;81.0696:[C6H8]+H+;83.0869:[C6H11]+;91.0547:[C7H9-2H]+;93.0695:[C7H9]+;95.0855:[C7H9+H]+H+;103.0529:[C8H9-2H]+;105.0693:[C8H9]+;107.086:[C8H12-H]+;109.102:[C8H12]+H+;111.0806:[C7H10O]+H+;117.0685:[C9H11-2H]+;119.0877:[C9H11]+;121.1007:[C9H14-H]+;123.0804:[C8H8O+2H]+H+;130.0752:[C10H12-2H]+;131.0856:[C10H12-H]+;133.1011:[C10H12]+H+;135.1169:[C10H12+2H]+H+;145.1013:[C11H15-2H]+;159.117:[C12H15]+;161.1318:[C12H15+H]+H+;163.1127:[C11H12O+2H]+H+;173.132:[C13H18-H]+;201.163:[C15H22-H]+;202.1665:[C15H22]+ UHFFFAOYSA AUHXWVNWVPJIJR 813.4341473973044 79.0215_146.9;79.054_193.9;81.0696_323.2;83.0869_323.2;91.0547_734.6;93.0695_323.2;95.0855_293.8;103.0529_155.7;105.0693_470.1;107.086_208.6;109.102_199.8;111.0806_675.8;117.0685_258.6;119.0877_138.1;121.1007_352.6;123.0804_117.5;130.0752_135.2;131.0856_293.8;133.1011_249.8;135.1169_185.1;145.1013_617.0;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 27 59 623 623_CNP0264244 0.8719223725120393 0.7253485202013575 InChI=1S/C15H22O/c1-10-6-5-7-11(10)13-12-8-9-15(13,4)16-14(12,2)3/h7,12-13H,1,5-6,8-9H2,2-4H3 348.0;448.0;1156.0;796.0;696.0;1768.0;1392.0;1404.0;1516.0;1044.0;1868.0;1392.0;1268.0;796.0;1604.0;1504.0;1392.0;1404.0;1256.0;1056.0;808.0;708.0;796.0;1516.0;820.0;720.0 2 79.054:[C]1[C][C]=[C]C1=[C];81.0696:[C]1[C][C]=[C]C1=[C];83.0869:[C]1[C][C][C][C]1[C];91.0547:[C]1[C][C]=C(C1=[C])[C];93.0695:[C]1[C][C]=C(C1=[C])[C];95.0855:[C]1[C][C][C]([C])[C]1[C];105.0693:[C]([C])=C(C(=[C])[C])[C][C];107.086:[C]1[C][C][C]([C]=[C])[C]1[C];109.102:[C]([C][C][C]([C])[C])[C][C];111.0806:[C]1[C]C([C])([C])O[C]1[C];117.0685:[C]1[C][C][C]([C][C]=[C])[C]1[C];119.0877:[C]([C])=C(C(=[C])[C])[C][C][C];121.1007:[C]1[C][C]([C][C]1[C])[C]([C])[C];123.0804:[C]1[C][C]2[C]C1([C])O[C]2[C];130.0752:[C]1[C][C][C](C(=[C])[C]=[C])[C]1[C];131.0856:[C]1[C][C][C](C(=[C])[C]=[C])[C]1[C];133.1011:[C]([C])=C(C(=[C])[C])[C][C][C][C];135.1169:[C][C][C]=[C][C]1[C][C][C][C]1[C];143.0856:[C]1[C][C]=C(C1=[C])[C]2[C][C][C][C]2;145.1013:[C]1[C][C]=C(C1=[C])[C]2[C][C][C][C]2;159.117:[C]1[C][C]=C(C1=[C])[C]2[C][C][C][C]2[C];161.1318:[C]1[C][C]=C(C1=[C])[C]2[C][C][C][C]2[C];163.1127:[C]1[C][C]2[C]([C]=[C])C1([C])OC2([C])[C];173.132:[C]1[C][C]([C](C(=[C])[C]=[C])[C]1[C])[C]([C])[C];201.163:[C]1[C][C]=C(C1=[C])[C]2[C]([C][C][C]2[C])[C]([C])[C];202.1665:[C]1[C][C]=C(C1=[C])[C]2[C]([C][C][C]2[C])[C]([C])[C] 218.167065324 CNP0158925 C15H22O 79.054:[C6H7]+;81.0696:[C6H7+H]+H+;83.0869:[C6H9+H]+H+;91.0547:[C7H8-H]+;93.0695:[C7H8]+H+;95.0855:[C7H9+H]+H+;105.0693:[C8H9]+;107.086:[C8H10]+H+;109.102:[C8H14-H]+;111.0806:[C7H11O]+;117.0685:[C9H11-2H]+;119.0877:[C9H11]+;121.1007:[C9H15-2H]+;123.0804:[C8H12O-H]+;130.0752:[C10H12-2H]+;131.0856:[C10H12-H]+;133.1011:[C10H13]+;135.1169:[C10H14]+H+;143.0856:[C11H13-2H]+;145.1013:[C11H13]+;159.117:[C12H16-H]+;161.1318:[C12H16]+H+;163.1127:[C11H16O-H]+;173.132:[C13H18-H]+;201.163:[C15H22-H]+;202.1665:[C15H22]+ UHFFFAOYSA NHPDMJIPAMOTCH 812.4905756888068 79.054_193.9;81.0696_323.2;83.0869_323.2;91.0547_734.6;93.0695_323.2;95.0855_293.8;105.0693_470.1;107.086_208.6;109.102_199.8;111.0806_675.8;117.0685_258.6;119.0877_138.1;121.1007_352.6;123.0804_117.5;130.0752_135.2;131.0856_293.8;133.1011_249.8;135.1169_185.1;143.0856_126.3;145.1013_617.0;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 26 59 623 623_CNP0158925 0.8007985826480354 0.7237079636910368 InChI=1S/C15H22O/c1-9-5-6-12-10(2)14-8-11(7-13(9)12)15(3,4)16-14/h5,11-14H,2,6-8H2,1,3-4H3 796.0;696.0;1404.0;1044.0;796.0;696.0;1244.0;796.0;696.0;1392.0;796.0;796.0;696.0;796.0;1868.0;1392.0;1404.0;1256.0;1056.0;808.0;708.0;796.0;1880.0;820.0;720.0 2 79.054:[C]1[C]=C([C])[C][C]1;81.0696:[C]1[C]=C([C])[C][C]1;83.0869:[C]([C])([C])[C]([C])[C];91.0547:[C]1[C]=[C][C][C]1[C]=[C];93.0695:[C]1[C]=C([C])[C]([C])[C]1;95.0855:[C]1[C]=C([C])[C]([C])[C]1;103.0529:[C]1[C]=[C][C]([C])[C]1[C]=[C];105.0693:[C]1[C]=C([C])[C][C]1[C]=[C];107.086:[C]1[C]=C([C])[C][C]1[C]=[C];109.102:[C][C]=C([C])[C][C][C][C];111.0806:[C]1([C])[C][C]OC1([C])[C];119.0877:[C]1[C]=C([C])[C]([C])[C]1[C]=[C];121.1007:[C]1[C]=C([C])[C]([C])[C]1[C]=[C];123.0804:[C](=[C])[C]1[C][C]C([C])([C])O1;131.0856:[C]([C])[C]1[C][C][C][C]C(=[C])[C]1;133.1011:C([C])(=[C])[C]([C][C])[C]([C])[C]=[C];135.1169:[C]1[C]=C([C])[C]([C][C][C][C])[C]1;143.0856:[C]1[C]=[C][C]2[C][C][C][C]C(=[C])[C]12;145.1013:[C]1[C]=[C][C]2[C][C][C][C]C(=[C])[C]12;159.117:[C]1[C]=C([C])[C]2[C][C][C][C]C(=[C])[C]12;161.1318:[C]1[C]=C([C])[C]2[C][C][C][C]C(=[C])[C]12;163.1127:C1(=[C])[C][C][C][C]2[C][C]1OC2([C])[C];173.132:[C]([C])[C]1[C][C]([C][C]C(=[C])[C]1)[C]([C])[C];201.163:[C]1[C]=C([C])[C]2[C][C]([C][C]C(=[C])[C]12)[C]([C])[C];202.1665:[C]1[C]=C([C])[C]2[C][C]([C][C]C(=[C])[C]12)[C]([C])[C] 218.167065324 CNP0312708 C15H22O 79.054:[C6H8-H]+;81.0696:[C6H8]+H+;83.0869:[C6H11]+;91.0547:[C7H7]+;93.0695:[C7H10-H]+;95.0855:[C7H10]+H+;103.0529:[C8H9-2H]+;105.0693:[C8H10-H]+;107.086:[C8H10]+H+;109.102:[C8H12]+H+;111.0806:[C7H12O-H]+;119.0877:[C9H12-H]+;121.1007:[C9H12]+H+;123.0804:[C8H12O-H]+;131.0856:[C10H13-2H]+;133.1011:[C10H13]+;135.1169:[C10H14]+H+;143.0856:[C11H13-2H]+;145.1013:[C11H13]+;159.117:[C12H16-H]+;161.1318:[C12H16]+H+;163.1127:[C11H16O-H]+;173.132:[C13H19-2H]+;201.163:[C15H22-H]+;202.1665:[C15H22]+ UHFFFAOYSA UCHRRMWFDLTRHF 810.6529256951865 79.054_193.9;81.0696_323.2;83.0869_323.2;91.0547_734.6;93.0695_323.2;95.0855_293.8;103.0529_155.7;105.0693_470.1;107.086_208.6;109.102_199.8;111.0806_675.8;119.0877_138.1;121.1007_352.6;123.0804_117.5;131.0856_293.8;133.1011_249.8;135.1169_185.1;143.0856_126.3;145.1013_617.0;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 25 59 623 623_CNP0312708 0.8121893785579131 0.723604594203299 InChI=1S/C15H22O/c1-11-7-9-15(10-13(11)16)12(2)6-5-8-14(15,3)4/h5,8,11H,2,6-7,9-10H2,1,3-4H3 1492.0;796.0;696.0;1244.0;1044.0;1144.0;1244.0;1044.0;796.0;696.0;696.0;1244.0;796.0;696.0;1144.0;1244.0;796.0;696.0;1244.0;1244.0;796.0;696.0;1244.0;843.0;743.0 2 79.054:[C](=[C])[C][C]([C])[C];81.0696:[C][C]=[C][C]([C])[C];83.0869:[C][C]=[C][C]([C])[C];91.0547:[C]([C]=[C][C][C])[C]=[C];93.0695:[C]([C]=[C][C][C])[C]=[C];95.0855:[C]([C]=[C][C][C])[C]=[C];103.0529:[C]1[C]=[C][C]([C])[C]C1=[C];105.0693:[C]1[C]=[C][C]([C])[C]C1=[C];107.086:[C]([C]=[C][C]([C])[C])[C]=[C];109.102:[C]([C]=[C][C]([C])[C])[C]=[C];111.0806:[C]1[C][C]([C])C([C][C]1)=O;117.0685:[C]1[C]=[C][C]([C])[C]([C])C1=[C];119.0877:[C]1[C]=[C]C([C])([C])[C]C1=[C];121.1007:[C]1[C]=[C]C([C])([C])[C]C1=[C];123.0804:[C]1[C][C]C([C][C]1[C]=[C])=O;131.0856:[C]1[C]=[C][C]([C])C([C])([C])C1=[C];133.1011:[C]1[C]=[C]C([C])([C])[C]([C])C1=[C];135.1169:[C]1[C]=[C]C([C])([C])[C]([C])C1=[C];145.1013:[C]1[C]=[C][C]([C])C([C][C])([C])C1=[C];159.117:[C]1[C]=[C]C([C])([C])[C]([C][C][C])C1=[C];161.1318:[C]1[C]=[C]C([C])([C])C([C][C])([C])C1=[C];163.1127:[C]1[C]=[C]C([C])([C])[C]([C][C]=O)C1=[C];173.132:[C]1[C]=[C]C([C])([C])C([C][C][C])([C])C1=[C];201.163:[C]1[C]=[C]C([C])([C])C2([C][C][C]([C])[C][C]2)C1=[C];202.1665:[C]1[C]=[C]C([C])([C])C2([C][C][C]([C])[C][C]2)C1=[C] 218.167065324 CNP0316947 C15H22O 79.054:[C6H8-H]+;81.0696:[C6H10-H]+;83.0869:[C6H10]+H+;91.0547:[C7H9-2H]+;93.0695:[C7H9]+;95.0855:[C7H9+H]+H+;103.0529:[C8H9-2H]+;105.0693:[C8H9]+;107.086:[C8H12-H]+;109.102:[C8H12]+H+;111.0806:[C7H10O]+H+;117.0685:[C9H11-2H]+;119.0877:[C9H12-H]+;121.1007:[C9H12]+H+;123.0804:[C8H9O+H]+H+;131.0856:[C10H13-2H]+;133.1011:[C10H14-H]+;135.1169:[C10H14]+H+;145.1013:[C11H15-2H]+;159.117:[C12H17-2H]+;161.1318:[C12H18-H]+;163.1127:[C11H14O]+H+;173.132:[C13H19-2H]+;201.163:[C15H22-H]+;202.1665:[C15H22]+ UHFFFAOYSA ZYEPHLBHZCRIHX 810.5371375846966 79.054_193.9;81.0696_323.2;83.0869_323.2;91.0547_734.6;93.0695_323.2;95.0855_293.8;103.0529_155.7;105.0693_470.1;107.086_208.6;109.102_199.8;111.0806_675.8;117.0685_258.6;119.0877_138.1;121.1007_352.6;123.0804_117.5;131.0856_293.8;133.1011_249.8;135.1169_185.1;145.1013_617.0;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 25 59 623 623_CNP0316947 0.8590663356842565 0.7229450210127483 InChI=1S/C15H22O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h6-7,9-12H,5,8H2,1-4H3 796.0;796.0;696.0;348.0;1160.0;796.0;696.0;1160.0;1160.0;796.0;696.0;960.0;696.0;348.0;796.0;1291.0;796.0;843.0;696.0;743.0;896.0;1291.0;796.0;696.0 2 79.0215:[C](=[C])[C]=[C][C]=O;79.054:[C]([C]=[C])=C([C])[C];81.0696:[C]([C]=[C])=C([C])[C];83.0869:[C]([C][C])=C([C])[C];91.0547:[C]([C]=[C][C][C])=[C][C];93.0695:[C]([C])C([C])=[C][C]=[C];95.0855:[C]([C])C([C])=[C][C]=[C];105.0693:[C]([C]=[C]C([C])=[C])=[C][C];107.086:[C]([C]=[C]C([C])=[C])=[C][C];109.102:[C]([C][C]C([C])=[C])=[C][C];117.0685:[C]([C]=[C]C([C])=[C][C])=[C][C];119.0877:[C]([C]=[C]C([C])=[C])=C([C])[C];121.1007:[C]([C]=[C]C([C])=[C])=C([C])[C];123.0804:[C]([C]=[C]C([C])=[C][C]=O)=[C];131.0856:[C]([C]=[C]C([C])=[C][C])=C([C])[C];133.1011:[C]([C])C([C])=[C][C]=[C]C([C])=[C];135.1169:[C]([C])C([C])=[C][C]=[C]C([C])=[C];145.1013:[C][C][C]C([C])=[C][C]=[C]C([C])=[C];159.117:[C]([C][C]C([C])=[C][C]=[C][C][C])=[C][C];161.1318:[C]([C][C]C([C])=[C][C]=[C][C][C])=[C][C];163.1127:[C]([C])C([C])=[C][C]=[C]C([C])=[C][C]=O;173.132:[C]([C][C]C([C])=[C][C]=[C]C([C])=[C])=[C][C];201.163:[C]([C][C]C([C])=[C][C]=[C]C([C])=[C][C])=C([C])[C];202.1665:[C]([C][C]C([C])=[C][C]=[C]C([C])=[C][C])=C([C])[C] 218.167065324 CNP0076912 C15H22O 79.0215:[C5H4O-H]+;79.054:[C6H8-H]+;81.0696:[C6H8]+H+;83.0869:[C6H11]+;91.0547:[C7H9-2H]+;93.0695:[C7H10-H]+;95.0855:[C7H10]+H+;105.0693:[C8H10-H]+;107.086:[C8H10]+H+;109.102:[C8H12]+H+;117.0685:[C9H11-2H]+;119.0877:[C9H12-H]+;121.1007:[C9H12]+H+;123.0804:[C8H8O+2H]+H+;131.0856:[C10H13-2H]+;133.1011:[C10H14-H]+;135.1169:[C10H14]+H+;145.1013:[C11H15-2H]+;159.117:[C12H17-2H]+;161.1318:[C12H17]+;163.1127:[C11H15O]+;173.132:[C13H18-H]+;201.163:[C15H22-H]+;202.1665:[C15H22]+ UHFFFAOYSA XXDVGEYVTWJVBB 809.7983244674509 79.0215_146.9;79.054_193.9;81.0696_323.2;83.0869_323.2;91.0547_734.6;93.0695_323.2;95.0855_293.8;105.0693_470.1;107.086_208.6;109.102_199.8;117.0685_258.6;119.0877_138.1;121.1007_352.6;123.0804_117.5;131.0856_293.8;133.1011_249.8;135.1169_185.1;145.1013_617.0;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 24 59 623 623_CNP0076912 0.7796521661617446 0.7203164759601013 InChI=1S/C15H22O/c1-12-7-9-15(10-8-12)14(3)6-4-5-13(2)11-16/h5,7,9,11,14-15H,1,4,6,8,10H2,2-3H3 796.0;696.0;1044.0;1244.0;348.0;448.0;1160.0;1244.0;796.0;712.0;696.0;896.0;796.0;696.0;796.0;796.0;348.0;843.0;743.0;1044.0;796.0;348.0 2 79.054:[C]=[C]C(=[C])[C][C];81.0696:[C]=[C]C(=[C])[C][C];83.0869:[C]([C])[C]([C])[C][C];91.0547:[C](=[C][C]=[C])[C][C][C];93.0695:[C]1=[C]C(=[C])[C][C][C]1;95.0855:[C]1=[C]C(=[C])[C][C][C]1;105.0693:[C]1=[C]C(=[C])[C][C][C]1[C];107.086:[C]1=[C]C(=[C])[C][C][C]1[C];109.102:[C]1=[C]C(=[C])[C][C][C]1[C];111.0806:[C]([C][C][C][C])=[C][C]=O;119.0877:[C]1=[C]C(=[C])[C][C][C]1[C][C];121.1007:[C]1=[C]C(=[C])[C][C][C]1[C][C];123.0804:[C]([C][C][C]([C])[C])=[C][C]=O;133.1011:[C]([C])[C][C]1[C]=[C]C(=[C])[C][C]1;135.1169:[C]1=[C]C(=[C])[C][C][C]1[C]([C])[C];145.1013:[C][C][C][C][C]1[C]=[C]C(=[C])[C][C]1;159.117:[C]([C][C][C]([C])[C][C]=[C][C]=[C])=[C][C];161.1318:[C][C][C][C]([C])[C]1[C]=[C]C(=[C])[C][C]1;163.1127:[C]([C][C][C]([C])[C][C]=[C])=C([C])[C]=O;173.132:[C]([C][C][C]([C])[C]1[C]=[C]C(=[C])[C][C]1)=[C];201.163:[C]([C][C][C]([C])[C]1[C]=[C]C(=[C])[C][C]1)=C([C])[C];202.1665:[C]([C][C][C]([C])[C]1[C]=[C]C(=[C])[C][C]1)=C([C])[C] 218.167065324 CNP0155131 C15H22O 79.054:[C6H8-H]+;81.0696:[C6H8]+H+;83.0869:[C6H11]+;91.0547:[C7H9-2H]+;93.0695:[C7H9]+;95.0855:[C7H9+H]+H+;105.0693:[C8H10-H]+;107.086:[C8H10]+H+;109.102:[C8H10+2H]+H+;111.0806:[C7H10O]+H+;119.0877:[C9H12-H]+;121.1007:[C9H13]+;123.0804:[C8H11O]+;133.1011:[C10H14-H]+;135.1169:[C10H15]+;145.1013:[C11H15-2H]+;159.117:[C12H17-2H]+;161.1318:[C12H18-H]+;163.1127:[C11H16O-H]+;173.132:[C13H18-H]+;201.163:[C15H22-H]+;202.1665:[C15H22]+ UHFFFAOYSA JQUCEOXOHOBHNZ 806.8539907801687 79.054_193.9;81.0696_323.2;83.0869_323.2;91.0547_734.6;93.0695_323.2;95.0855_293.8;105.0693_470.1;107.086_208.6;109.102_199.8;111.0806_675.8;119.0877_138.1;121.1007_352.6;123.0804_117.5;133.1011_249.8;135.1169_185.1;145.1013_617.0;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 22 59 623 623_CNP0155131 0.8500518499536494 0.7199628678462772 InChI=1S/C15H22O/c1-5-12(3)15(16)10-13(4)14-8-6-11(2)7-9-14/h6-9,12-13H,5,10H2,1-4H3 896.0;1291.0;1091.0;348.0;1291.0;448.0;1091.0;1672.0;796.0;696.0;896.0;2067.0;1291.0;448.0;796.0;1091.0;796.0;348.0;448.0;843.0;743.0;1572.0;348.0;448.0 2 79.054:[c]1[c][c][c][c][c]1;81.0696:[C]([C])[C]([C])[C][C];83.0869:[C]([C])[C]([C])[C][C];91.0547:[c]1[c]c([C])[c][c][c]1;93.0695:[c]1[c]c([C])[c][c][c]1;95.0855:[c]([c])c([c])[C]([C])[C];103.0529:[c]1[c][c][c][c]c1[C][C];105.0693:[c]1[c][c][c][c]c1[C][C];107.086:[c]1[c][c][c][c]c1[C][C];109.102:[C]([C])[C]([C])[C][C][C][C];111.0806:[C]([C])([C])C([C][C][C])=O;117.0685:[c]1[c][c][c][c]c1[C]([C])[C];119.0877:[c]1[c]c([C])[c][c]c1[C][C];121.1007:[c]1[c]c([C])[c][c]c1[C][C];123.0804:[C]([C])C([C][C]([C])[c][c])=O;133.1011:[c]1[c]c([C])[c][c]c1[C]([C])[C];135.1169:[c]1[c]c([C])[c][c]c1[C]([C])[C];143.0856:[c]1[c]c([C])[c][c]c1[C]([C])[C][C];145.1013:[c]1[c]c([C])[c][c]c1[C]([C])[C][C];161.1318:[C]([C])[C]([C])[C][C][C]([C])c([c])[c][c];163.1127:[c]1[c]c([C])[c][c]c1[C]([C])[C][C]=O;173.132:[c]1[c]c([C])[c][c]c1[C]([C])[C][C][C][C];201.163:[C]([C])[C]([C])[C][C][C]([C])c1[c][c]c([C])[c][c]1;202.1665:[C]([C])[C]([C])[C][C][C]([C])c1[c][c]c([C])[c][c]1 218.167065324 CNP0423928 C15H22O 79.054:[C6H4+2H]+H+;81.0696:[C6H11-2H]+;83.0869:[C6H11]+;91.0547:[C7H7]+;93.0695:[C7H7+H]+H+;95.0855:[C7H9+H]+H+;103.0529:[C8H8-H]+;105.0693:[C8H8]+H+;107.086:[C8H8+2H]+H+;109.102:[C8H15-2H]+;111.0806:[C7H12O-H]+;117.0685:[C9H10-H]+;119.0877:[C9H11]+;121.1007:[C9H11+H]+H+;123.0804:[C8H11O]+;133.1011:[C10H13]+;135.1169:[C10H13+H]+H+;143.0856:[C11H13-2H]+;145.1013:[C11H13]+;161.1318:[C12H18-H]+;163.1127:[C11H13O+H]+H+;173.132:[C13H17]+;201.163:[C15H22-H]+;202.1665:[C15H22]+ UHFFFAOYSA BPUHZTMIPYLURP 806.4579008289693 79.054_193.9;81.0696_323.2;83.0869_323.2;91.0547_734.6;93.0695_323.2;95.0855_293.8;103.0529_155.7;105.0693_470.1;107.086_208.6;109.102_199.8;111.0806_675.8;117.0685_258.6;119.0877_138.1;121.1007_352.6;123.0804_117.5;133.1011_249.8;135.1169_185.1;143.0856_126.3;145.1013_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 24 59 623 623_CNP0423928 0.7690920582614384 0.7166811276267391 InChI=1S/C15H22O/c1-11(2)9-14-10-13(4)15(16-14)7-5-12(3)6-8-15/h5,9,14H,4,6-8,10H2,1-3H3 1244.0;1056.0;796.0;696.0;1256.0;808.0;708.0;1256.0;1056.0;808.0;708.0;708.0;1256.0;808.0;708.0;808.0;808.0;708.0;1268.0;1432.0;1332.0;348.0;1516.0;820.0;720.0 2 79.0215:C1(=[C])[C][C]O[C]1;79.054:[C]1[C]=[C][C][C][C]1;81.0696:[C][C]=C([C])[C][C];83.0869:[C][C]=C([C])[C][C];91.0547:[C]([C])=[C][C][C][C]=[C];93.0695:[C]1[C]=C([C])[C][C][C]1;95.0855:[C]1[C]=C([C])[C][C][C]1;103.0529:[C]1[C]=[C][C][C][C]1[C]=[C];105.0693:[C]1[C]=[C][C][C][C]1[C]=[C];107.086:C([C])([C])=[C][C][C][C]=[C];109.102:C([C])([C])=[C][C][C][C]=[C];111.0806:[C]1[C]=C([C])[C][C][C]1[O];117.0685:[C]1[C]=[C][C][C][C]1C(=[C])[C];119.0877:[C]1[C]=C([C])[C][C][C]1[C]=[C];121.1007:[C]1[C]=C([C])[C][C][C]1[C]=[C];123.0804:C([C])([C])=[C][C]([C][C]=[C])[O];133.1011:[C]1[C]=C([C])[C][C][C]1C(=[C])[C];135.1169:[C]1[C]=C([C])[C][C][C]1C(=[C])[C];145.1013:[C]1[C]=C([C])[C][C][C]1C(=[C])[C][C];159.117:[C]1[C]=C([C])[C][C][C]1C(=[C])[C][C][C];161.1318:[C]1[C]=C([C])[C][C][C]1C(=[C])[C][C][C];163.1127:[C]1[C]=C([C])[C][C]C12C(=[C])[C][C]O2;173.132:[C]([C]=[C][C])[C]C(=[C])[C][C][C]=C([C])[C];201.163:[C]1[C]=C([C])[C][C][C]1C(=[C])[C][C][C]=C([C])[C];202.1665:[C]1[C]=C([C])[C][C][C]1C(=[C])[C][C][C]=C([C])[C] 218.167065324 CNP0345508 C15H22O 79.0215:[C5H5O-2H]+;79.054:[C6H7]+;81.0696:[C6H10-H]+;83.0869:[C6H10]+H+;91.0547:[C7H9-2H]+;93.0695:[C7H10-H]+;95.0855:[C7H10]+H+;103.0529:[C8H9-2H]+;105.0693:[C8H9]+;107.086:[C8H12-H]+;109.102:[C8H12]+H+;111.0806:[C7H10O]+H+;117.0685:[C9H11-2H]+;119.0877:[C9H12-H]+;121.1007:[C9H12]+H+;123.0804:[C8H12O-H]+;133.1011:[C10H14-H]+;135.1169:[C10H14]+H+;145.1013:[C11H15-2H]+;159.117:[C12H16-H]+;161.1318:[C12H16]+H+;163.1127:[C11H15O]+;173.132:[C13H18-H]+;201.163:[C15H22-H]+;202.1665:[C15H22]+ UHFFFAOYSA DMWIBWPAOJKKQP 802.7818982922943 79.0215_146.9;79.054_193.9;81.0696_323.2;83.0869_323.2;91.0547_734.6;93.0695_323.2;95.0855_293.8;103.0529_155.7;105.0693_470.1;107.086_208.6;109.102_199.8;111.0806_675.8;117.0685_258.6;119.0877_138.1;121.1007_352.6;123.0804_117.5;133.1011_249.8;135.1169_185.1;145.1013_617.0;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 25 59 623 623_CNP0345508 0.8251305912644616 0.7161732616901809 InChI=1S/C15H22O/c1-10-5-8-15(9-11(10)15)14(4)7-6-12(16)13(14,2)3/h5,11H,6-9H2,1-4H3 696.0;896.0;1044.0;1856.0;348.0;448.0;1244.0;1244.0;1244.0;1044.0;796.0;1144.0;1091.0;796.0;696.0;1244.0;1244.0;796.0;843.0;696.0;743.0;1244.0;796.0;696.0 2 79.054:[C]1[C]=[C][C]2[C][C]12;81.0696:[C]1[C]=[C][C]2[C][C]12;83.0869:[C]([C])([C])[C]([C])[C];91.0547:[C]([C])C1([C][C]1)[C][C];93.0695:[C]1[C]=C([C])[C]2[C][C]12;95.0855:[C]1[C]=C([C])[C]2[C][C]12;103.0529:[C]1[C]=[C][C]2[C]C12[C][C];105.0693:[C]1[C]=[C][C]2[C]C12[C][C];107.086:[C]1[C]=[C][C]2[C]C12[C][C];109.102:[C]1[C][C]C([C])([C])[C]1[C];111.0806:[C]1[C]C([C]([C])[C]1[C])=O;117.0685:[C]1[C]=[C][C]2[C]C12[C]([C])[C];119.0877:[C]1[C]=C([C])[C]2[C]C12[C][C];121.1007:[C]1[C]=C([C])[C]2[C]C12[C][C];131.0856:[C]([C])[C]([C])C12[C][C]=[C][C]2[C]1;133.1011:[C]1[C]=C([C])[C]2[C]C12[C]([C])[C];135.1169:[C]1[C]=C([C])[C]2[C]C12[C]([C])[C];145.1013:[C]1[C]=[C][C]2[C]C12[C]([C])[C]([C])[C];159.117:[C]1[C]=[C][C]2[C]C12C([C])([C])[C]([C])[C];161.1318:[C]1[C]=C([C])[C]2[C]C12[C]([C])[C]([C])[C];163.1127:[C]1[C]C(C([C])([C])C1([C])[C]2[C][C]2)=O;173.132:[C]([C])C([C])([C]([C])[C])C12[C][C]=[C][C]2[C]1;201.163:[C]1[C][C]C([C])([C])C1([C])C23[C][C]=C([C])[C]3[C]2;202.1665:[C]1[C][C]C([C])([C])C1([C])C23[C][C]=C([C])[C]3[C]2 218.167065324 CNP0231325 C15H22O 79.054:[C6H6]+H+;81.0696:[C6H6+2H]+H+;83.0869:[C6H11]+;91.0547:[C7H9-2H]+;93.0695:[C7H9]+;95.0855:[C7H9+H]+H+;103.0529:[C8H9-2H]+;105.0693:[C8H9]+;107.086:[C8H9+H]+H+;109.102:[C8H13]+;111.0806:[C7H10O]+H+;117.0685:[C9H11-2H]+;119.0877:[C9H12-H]+;121.1007:[C9H12]+H+;131.0856:[C10H13-2H]+;133.1011:[C10H14-H]+;135.1169:[C10H14]+H+;145.1013:[C11H15-2H]+;159.117:[C12H17-2H]+;161.1318:[C12H18-H]+;163.1127:[C11H16O-H]+;173.132:[C13H19-2H]+;201.163:[C15H22-H]+;202.1665:[C15H22]+ UHFFFAOYSA WGRPUSWOQOBTEG 802.21301826335 79.054_193.9;81.0696_323.2;83.0869_323.2;91.0547_734.6;93.0695_323.2;95.0855_293.8;103.0529_155.7;105.0693_470.1;107.086_208.6;109.102_199.8;111.0806_675.8;117.0685_258.6;119.0877_138.1;121.1007_352.6;131.0856_293.8;133.1011_249.8;135.1169_185.1;145.1013_617.0;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 24 59 623 623_CNP0231325 0.8800874702192174 0.7149702913801761 InChI=1S/C15H22O/c1-11(2)14-9-8-12(3)6-5-7-13(4)10-15(14)16/h8-9,12,14H,1,4-7,10H2,2-3H3 1244.0;796.0;696.0;696.0;1244.0;1044.0;796.0;1244.0;796.0;696.0;696.0;1903.0;1244.0;796.0;696.0;1639.0;1539.0;1244.0;796.0;1539.0;1244.0;1044.0;696.0;1244.0;843.0;743.0 2 79.0215:[C](=[C])[C]C([C])=O;79.054:[C](=[C])[C]C(=[C])[C];81.0696:[C](=[C])[C]C(=[C])[C];83.0869:[C]([C])[C]([C])[C]=[C];91.0547:[C](=[C][C][C])[C][C]=[C];93.0695:[C](=[C][C][C])[C][C]=[C];95.0855:[C]([C][C][C]=[C])[C][C];105.0693:[C]([C][C][C]=[C])[C][C]=[C];107.086:[C](=[C][C][C])[C]C(=[C])[C];109.102:[C](=[C][C][C])[C]C(=[C])[C];111.0806:[C][C][C]C(=[C])[C][C]=O;117.0685:C(=[C])([C])[C]([C])[C][C][C]=[C];119.0877:[C]([C][C]C(=[C])[C])[C][C]=[C];121.1007:[C](=[C][C]([C])[C])[C]C(=[C])[C];123.0804:[C](=[C])[C](C(=[C])[C])C([C])=O;130.0752:[C](=[C])[C](C(=[C])[C])[C][C][C]=[C];131.0856:[C](=[C])[C](C(=[C])[C])[C][C][C]=[C];133.1011:[C]([C][C])[C]([C])[C]=[C][C][C]=[C];135.1169:[C]([C])[C]([C])[C]=[C][C]C(=[C])[C];145.1013:[C](=[C])[C](C(=[C])[C])[C][C]C(=[C])[C];159.117:[C]([C][C][C]=[C])[C]([C])[C]=[C][C][C]=[C];161.1318:[C]([C][C][C]=[C])[C]([C])[C]=[C][C][C]=[C];163.1127:[C](=[C])[C](C(=[C])[C])C([C]C(=[C])[C])=O;173.132:[C]([C][C]C(=[C])[C])[C]([C])[C]=[C][C][C]=[C];201.163:[C]1[C][C]C(=[C])[C][C][C]([C]=[C][C]1[C])C(=[C])[C];202.1665:[C]1[C][C]C(=[C])[C][C][C]([C]=[C][C]1[C])C(=[C])[C] 218.167065324 CNP0429515 C15H22O 79.0215:[C5H5O-2H]+;79.054:[C6H8-H]+;81.0696:[C6H8]+H+;83.0869:[C6H10]+H+;91.0547:[C7H9-2H]+;93.0695:[C7H9]+;95.0855:[C7H12-H]+;105.0693:[C8H11-2H]+;107.086:[C8H12-H]+;109.102:[C8H12]+H+;111.0806:[C7H10O]+H+;117.0685:[C9H11-2H]+;119.0877:[C9H13-2H]+;121.1007:[C9H14-H]+;123.0804:[C8H10O]+H+;130.0752:[C10H12-2H]+;131.0856:[C10H12-H]+;133.1011:[C10H15-2H]+;135.1169:[C10H16-H]+;145.1013:[C11H14-H]+;159.117:[C12H17-2H]+;161.1318:[C12H17]+;163.1127:[C11H14O]+H+;173.132:[C13H19-2H]+;201.163:[C15H22-H]+;202.1665:[C15H22]+ UHFFFAOYSA HJXPPNYEHQHFNM 800.8655252824019 79.0215_146.9;79.054_193.9;81.0696_323.2;83.0869_323.2;91.0547_734.6;93.0695_323.2;95.0855_293.8;105.0693_470.1;107.086_208.6;109.102_199.8;111.0806_675.8;117.0685_258.6;119.0877_138.1;121.1007_352.6;123.0804_117.5;130.0752_135.2;131.0856_293.8;133.1011_249.8;135.1169_185.1;145.1013_617.0;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 26 59 623 623_CNP0429515 0.8637351779244558 0.714870525046585 InChI=1S/C15H22O/c1-10(2)13-6-4-11(3)14-7-5-12(9-16)8-15(13)14/h4,8-10,13-15H,5-7H2,1-3H3 1492.0;1044.0;1044.0;960.0;1244.0;1044.0;1044.0;1244.0;1044.0;796.0;2020.0;1244.0;1044.0;1044.0;1144.0;1639.0;1244.0;1044.0;796.0;796.0;1091.0;1044.0;696.0;796.0;843.0;743.0 2 79.0215:[C](=[C][C][C])[C]=O;79.054:[C]1[C][C]=[C][C][C]1;81.0696:[C]([C])[C]C([C])=[C];83.0869:[C]([C])[C][C]([C])[C];91.0547:[C]1[C]=C([C])[C][C][C]1;93.0695:[C]1[C]=C([C])[C][C][C]1;95.0855:[C]([C]=[C][C])[C][C][C];105.0693:[C]1[C]=C([C])[C]([C])[C][C]1;107.086:[C]1[C]=C([C])[C]([C])[C][C]1;109.102:[C]([C]=[C][C])[C][C]([C])[C];111.0806:[C]([C][C][C]=O)[C][C][C];117.0685:[C]1[C][C]=[C][C][C]1C([C])=[C];119.0877:[C]1[C][C]=[C][C][C]1C([C])=[C];121.1007:[C]1[C]=C([C])[C][C][C]1[C][C];123.0804:[C]1[C]C(=[C][C]([C])[C]1)[C]=O;130.0752:[C]1[C]C(=[C][C][C]1C([C])=[C])[C];131.0856:[C][C]=C([C])[C]1[C][C][C]=[C][C]1;133.1011:[C][C]=C([C])[C]1[C][C][C]=[C][C]1;135.1169:[C]1[C]=C([C])[C][C][C]1[C]([C])[C];145.1013:[C]1[C]=C([C])[C]2[C][C][C]=[C][C]2[C]1;159.117:[C]1[C]=C([C])[C]2[C][C]C(=[C][C]2[C]1)[C];161.1318:[C]1[C]=C([C])[C][C]([C]=[C])[C]1[C]([C])[C];163.1127:[C][C]=C([C])[C]1[C][C]C(=[C][C]1)[C]=O;173.132:[C]1[C]=C([C])[C]2[C][C][C]=[C][C]2[C]1[C][C];201.163:[C]1[C]=C([C])[C]2[C][C]C(=[C][C]2[C]1[C]([C])[C])[C];202.1665:[C]1[C]=C([C])[C]2[C][C]C(=[C][C]2[C]1[C]([C])[C])[C] 218.167065324 CNP0355194 C15H22O 79.0215:[C5H4O-H]+;79.054:[C6H7]+;81.0696:[C6H9]+;83.0869:[C6H11]+;91.0547:[C7H9-2H]+;93.0695:[C7H9]+;95.0855:[C7H11]+;105.0693:[C8H11-2H]+;107.086:[C8H11]+;109.102:[C8H14-H]+;111.0806:[C7H9O+H]+H+;117.0685:[C9H11-2H]+;119.0877:[C9H11]+;121.1007:[C9H13]+;123.0804:[C8H9O+H]+H+;130.0752:[C10H12-2H]+;131.0856:[C10H13-2H]+;133.1011:[C10H13]+;135.1169:[C10H16-H]+;145.1013:[C11H14-H]+;159.117:[C12H15]+;161.1318:[C12H17]+;163.1127:[C11H14O]+H+;173.132:[C13H18-H]+;201.163:[C15H22-H]+;202.1665:[C15H22]+ UHFFFAOYSA XOJRZWAZKRAFFU 800.7537732024621 79.0215_146.9;79.054_193.9;81.0696_323.2;83.0869_323.2;91.0547_734.6;93.0695_323.2;95.0855_293.8;105.0693_470.1;107.086_208.6;109.102_199.8;111.0806_675.8;117.0685_258.6;119.0877_138.1;121.1007_352.6;123.0804_117.5;130.0752_135.2;131.0856_293.8;133.1011_249.8;135.1169_185.1;145.1013_617.0;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 26 59 623 623_CNP0355194 0.9186507987168038 0.7126100812469212 InChI=1S/C15H22O/c1-11(2)9-15(16)10-13(4)14-7-5-12(3)6-8-14/h5,9,14H,4,6-8,10H2,1-3H3 1160.0;796.0;696.0;696.0;1244.0;1044.0;348.0;1291.0;1455.0;796.0;1355.0;696.0;896.0;348.0;896.0;1539.0;796.0;348.0;843.0;348.0;743.0;1539.0;348.0 2 79.0215:[C](=[C])[C]C([C])=O;79.054:[C]1[C]=[C][C][C][C]1;81.0696:[C]1[C]=[C][C][C][C]1;83.0869:[C][C]=C([C])[C][C];91.0547:[C]([C]=[C][C])[C][C]=[C];93.0695:[C]([C]=[C][C])[C][C]=[C];95.0855:[C]1[C]=C([C])[C][C][C]1;105.0693:[C]1[C]=[C][C][C][C]1[C]=[C];107.086:[C]1[C]=[C][C][C][C]1[C]=[C];109.102:[C]1[C]=[C][C][C][C]1[C]=[C];111.0806:[C]([C])=[C]C([C][C]=[C])=O;119.0877:[C]1[C]=[C][C][C][C]1C(=[C])[C];121.1007:[C]1[C]=C([C])[C][C][C]1[C]=[C];123.0804:C([C])([C])=[C]C([C][C]=[C])=O;133.1011:C([C])([C])=[C][C][C]C(=[C])[C][C];135.1169:[C]1[C]=C([C])[C][C][C]1C(=[C])[C];145.1013:[C]1[C]=C([C])[C][C][C]1C(=[C])[C][C];159.117:[C]1[C]=C([C])[C][C][C]1C(=[C])[C][C][C];161.1318:[C]1[C]=C([C])[C][C][C]1C(=[C])[C][C][C];163.1127:[C]1[C]=C([C])[C][C][C]1C(=[C])[C][C]=O;173.132:[C]([C]=[C][C])[C]C(=[C])[C][C][C]=C([C])[C];201.163:[C]1[C]=C([C])[C][C][C]1C(=[C])[C][C][C]=C([C])[C];202.1665:[C]1[C]=C([C])[C][C][C]1C(=[C])[C][C][C]=C([C])[C] 218.167065324 CNP0357809 C15H22O 79.0215:[C5H5O-2H]+;79.054:[C6H8-H]+;81.0696:[C6H8]+H+;83.0869:[C6H10]+H+;91.0547:[C7H9-2H]+;93.0695:[C7H9]+;95.0855:[C7H11]+;105.0693:[C8H10-H]+;107.086:[C8H10]+H+;109.102:[C8H10+2H]+H+;111.0806:[C7H8O+2H]+H+;119.0877:[C9H12-H]+;121.1007:[C9H13]+;123.0804:[C8H11O]+;133.1011:[C10H14-H]+;135.1169:[C10H15]+;145.1013:[C11H15-2H]+;159.117:[C12H16-H]+;161.1318:[C12H16]+H+;163.1127:[C11H15O]+;173.132:[C13H18-H]+;201.163:[C15H22-H]+;202.1665:[C15H22]+ UHFFFAOYSA LRDZCBICVMXPBB 798.2217637849876 79.0215_146.9;79.054_193.9;81.0696_323.2;83.0869_323.2;91.0547_734.6;93.0695_323.2;95.0855_293.8;105.0693_470.1;107.086_208.6;109.102_199.8;111.0806_675.8;119.0877_138.1;121.1007_352.6;123.0804_117.5;133.1011_249.8;135.1169_185.1;145.1013_617.0;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 23 59 623 623_CNP0357809 0.8810169879532945 0.7101438680062374 InChI=1S/C15H22O/c1-11(10-16)13-7-8-14-6-4-5-12(2)15(14,3)9-13/h8,10,12H,4-7,9H2,1-3H3 1244.0;1408.0;1044.0;1144.0;1408.0;1308.0;1308.0;1244.0;1044.0;960.0;1060.0;1244.0;1044.0;796.0;1492.0;1639.0;1244.0;1044.0;796.0;1160.0;1244.0;712.0;696.0;796.0;843.0;743.0 2 79.0215:[C]([C]=O)=C([C])[C];79.054:[C][C]C([C])=[C][C];81.0696:[C][C][C][C]=[C][C];83.0869:[C][C][C][C]=[C][C];91.0547:[C]=1[C][C][C][C]([C])[C]1;93.0695:[C]=1[C][C][C][C]([C])[C]1;95.0855:[C]1[C][C][C][C]([C])[C]1;105.0693:[C]1[C][C]C(=[C])[C]([C])[C]1;107.086:[C]1[C][C]C(=[C])[C]([C])[C]1;109.102:[C]1[C][C][C][C]([C])[C]1[C];111.0806:[C][C]C([C])=C([C])[C]=O;117.0685:[C]=1[C]C([C][C]([C])[C]1)=[C][C];119.0877:[C]=1[C]C([C][C]([C])[C]1)=[C][C];121.1007:[C]1[C][C]C(=[C])[C]([C])[C]1[C];123.0804:[C]([C][C]=C([C])[C]=O)=[C][C];130.0752:[C]=1[C]C([C][C]([C])[C]1)=C([C])[C];131.0856:[C]=1[C]C([C][C]([C])C1[C])=[C][C];133.1011:[C]=1[C]C([C][C]([C])C1[C])=[C][C];135.1169:[C]1[C][C]C(=[C])C([C])([C])[C]1[C];145.1013:[C]1[C][C]C2=[C][C][C][C]C2([C])[C]1;159.117:[C][C][C]C1=[C][C]C([C][C]1[C])=[C][C];161.1318:[C]1[C][C]C2=[C][C][C][C]C2([C])[C]1[C];163.1127:[C]=1[C]C([C][C]([C])C1[C])=C([C])[C]=O;173.132:[C]1[C][C]C2=[C][C]C([C]C2([C])[C]1[C])=[C];201.163:[C]1[C][C]C2=[C][C]C([C]C2([C])[C]1[C])=C([C])[C];202.1665:[C]1[C][C]C2=[C][C]C([C]C2([C])[C]1[C])=C([C])[C] 218.167065324 CNP0145464 C15H22O 79.0215:[C5H5O-2H]+;79.054:[C6H8-H]+;81.0696:[C6H9]+;83.0869:[C6H9+H]+H+;91.0547:[C7H8-H]+;93.0695:[C7H8]+H+;95.0855:[C7H10]+H+;105.0693:[C8H11-2H]+;107.086:[C8H11]+;109.102:[C8H13]+;111.0806:[C7H9O+H]+H+;117.0685:[C9H11-2H]+;119.0877:[C9H11]+;121.1007:[C9H14-H]+;123.0804:[C8H9O+H]+H+;130.0752:[C10H12-2H]+;131.0856:[C10H13-2H]+;133.1011:[C10H13]+;135.1169:[C10H16-H]+;145.1013:[C11H15-2H]+;159.117:[C12H17-2H]+;161.1318:[C12H18-H]+;163.1127:[C11H14O]+H+;173.132:[C13H18-H]+;201.163:[C15H22-H]+;202.1665:[C15H22]+ UHFFFAOYSA WTUVXIFXFIAAKL 795.4592641590998 79.0215_146.9;79.054_193.9;81.0696_323.2;83.0869_323.2;91.0547_734.6;93.0695_323.2;95.0855_293.8;105.0693_470.1;107.086_208.6;109.102_199.8;111.0806_675.8;117.0685_258.6;119.0877_138.1;121.1007_352.6;123.0804_117.5;130.0752_135.2;131.0856_293.8;133.1011_249.8;135.1169_185.1;145.1013_617.0;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 26 59 623 623_CNP0145464 0.8466474118991104 0.7094582227233979 InChI=1S/C15H22O/c1-10(2)12-5-6-13-8-14(16)7-11(3)15(13,4)9-12/h5-6,8,10-12H,7,9H2,1-4H3 1392.0;1244.0;796.0;696.0;1408.0;1308.0;796.0;1244.0;1044.0;1044.0;1144.0;1308.0;1903.0;1408.0;1308.0;696.0;1639.0;1244.0;1044.0;960.0;1244.0;1091.0;1044.0;696.0;1244.0;843.0;743.0 2 79.0215:[C](=[C])[C]=[C][C]=O;79.054:[C]=[C][C]([C])[C][C];81.0696:[C]=[C][C][C]([C])[C];83.0869:[C]=[C][C][C]([C])[C];91.0547:[C]1=[C][C][C][C]([C])[C]1;93.0695:[C]1=[C][C][C][C]([C])[C]1;95.0855:[C]=[C][C]([C])[C]([C])[C];103.0529:[C]1=[C][C][C][C]([C])C1=[C];105.0693:[C]1=[C][C][C][C]([C])C1=[C];107.086:[C](=[C][C][C]([C])[C])[C]=[C];109.102:[C](=[C][C][C]([C])[C])[C]=[C];111.0806:[C]([C])([C]C([C])=O)[C][C];117.0685:[C]1([C])[C][C][C]=C([C])[C]1[C];119.0877:[C]1=[C][C]([C][C]([C])[C]1)[C][C];121.1007:[C]1=[C][C]([C][C]([C])[C]1)[C][C];123.0804:[C]1([C])[C]C([C]=[C][C]1[C])=O;130.0752:[C](=[C])C1=[C][C][C][C]([C])[C]1[C];131.0856:[C]1=[C][C]([C][C]([C])C1=[C])[C][C];133.1011:[C]1=[C][C]([C][C]([C])C1=[C])[C][C];135.1169:[C]1=[C][C]([C][C]([C])[C]1)[C]([C])[C];145.1013:[C]1=[C][C][C]C([C])([C]([C])[C])C1=[C];159.117:[C]1=[C][C][C]C2([C])[C]([C])[C][C][C]=C12;161.1318:[C]1=[C][C]([C]C([C])([C][C])C1=[C])[C][C];163.1127:[C](=[C])C1=[C]C([C][C]([C])C1([C])[C])=O;173.132:[C]1=[C][C]([C]C([C])([C]([C])[C])C1=[C])[C][C];201.163:[C]1=[C][C]([C]C2([C])[C]([C])[C][C][C]=C12)[C]([C])[C];202.1665:[C]1=[C][C]([C]C2([C])[C]([C])[C][C][C]=C12)[C]([C])[C] 218.167065324 CNP0220701 C15H22O 79.0215:[C5H3O]+;79.054:[C6H9-2H]+;81.0696:[C6H10-H]+;83.0869:[C6H10]+H+;91.0547:[C7H8-H]+;93.0695:[C7H8]+H+;95.0855:[C7H12-H]+;103.0529:[C8H9-2H]+;105.0693:[C8H9]+;107.086:[C8H11]+;109.102:[C8H11+H]+H+;111.0806:[C7H10O]+H+;117.0685:[C9H11-2H]+;119.0877:[C9H12-H]+;121.1007:[C9H12]+H+;123.0804:[C8H10O]+H+;130.0752:[C10H12-2H]+;131.0856:[C10H13-2H]+;133.1011:[C10H13]+;135.1169:[C10H15]+;145.1013:[C11H15-2H]+;159.117:[C12H15]+;161.1318:[C12H17]+;163.1127:[C11H14O]+H+;173.132:[C13H19-2H]+;201.163:[C15H22-H]+;202.1665:[C15H22]+ UHFFFAOYSA JTDZJRBVWBCEDX 794.6912466956907 79.0215_146.9;79.054_193.9;81.0696_323.2;83.0869_323.2;91.0547_734.6;93.0695_323.2;95.0855_293.8;103.0529_155.7;105.0693_470.1;107.086_208.6;109.102_199.8;111.0806_675.8;117.0685_258.6;119.0877_138.1;121.1007_352.6;123.0804_117.5;130.0752_135.2;131.0856_293.8;133.1011_249.8;135.1169_185.1;145.1013_617.0;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 27 59 623 623_CNP0220701 0.8675034498523381 0.709247621644261 InChI=1S/C15H22O/c1-10(2)13-9-14(16)12(4)15(13)7-5-11(3)6-8-15/h5,10,13H,4,6-9H2,1-3H3 1244.0;1044.0;796.0;696.0;1856.0;796.0;696.0;1244.0;1044.0;1044.0;1144.0;1144.0;796.0;696.0;796.0;1639.0;1244.0;1044.0;1044.0;1244.0;1091.0;1044.0;696.0;1244.0;843.0;743.0 2 79.0215:[C](=[C])C([C][C])=O;79.054:[C]1[C]=[C][C][C][C]1;81.0696:[C][C]=C([C])[C][C];83.0869:[C][C]=C([C])[C][C];91.0547:[C]([C])[C]([C][C])[C]=[C];93.0695:[C]1[C]=C([C])[C][C][C]1;95.0855:[C]1[C]=C([C])[C][C][C]1;103.0529:[C]1[C]=[C][C][C][C]1[C]=[C];105.0693:[C]1[C]=[C][C][C][C]1[C]=[C];107.086:[C]1[C]=C([C])[C][C][C]1[C];109.102:[C]1[C]=C([C])[C][C][C]1[C];111.0806:[C]([C])[C][C]C([C]=[C])=O;119.0877:[C]1[C]=C([C])[C][C][C]1[C]=[C];121.1007:[C]1[C]=C([C])[C][C][C]1[C]=[C];123.0804:[C]([C])([C])[C][C]C([C]=[C])=O;130.0752:[C]1[C]=C([C])[C][C][C]1C(=[C])[C];131.0856:[C]1[C]=C([C])[C][C]C1([C]=[C])[C];133.1011:[C]1[C]=C([C])[C][C]C1([C]=[C])[C];135.1169:[C]1[C]=C([C])[C][C][C]1[C][C][C];145.1013:[C]1[C]=C([C])[C][C]C1([C]=[C])[C][C];159.117:[C]1[C]=C([C])[C][C]C12C(=[C])[C][C][C]2;161.1318:[C]1[C]=C([C])[C][C]C1([C]=[C])[C][C][C];163.1127:[C]1[C]=C([C])[C][C][C]1C(=[C])C([C])=O;173.132:[C]1[C]=C([C])[C][C]C1([C]=[C])[C]([C])[C][C];201.163:[C]1[C]=C([C])[C][C]C12C(=[C])[C][C][C]2[C]([C])[C];202.1665:[C]1[C]=C([C])[C][C]C12C(=[C])[C][C][C]2[C]([C])[C] 218.167065324 CNP0220861 C15H22O 79.0215:[C5H5O-2H]+;79.054:[C6H7]+;81.0696:[C6H10-H]+;83.0869:[C6H10]+H+;91.0547:[C7H9-2H]+;93.0695:[C7H10-H]+;95.0855:[C7H10]+H+;103.0529:[C8H9-2H]+;105.0693:[C8H9]+;107.086:[C8H11]+;109.102:[C8H11+H]+H+;111.0806:[C7H9O+H]+H+;119.0877:[C9H12-H]+;121.1007:[C9H12]+H+;123.0804:[C8H12O-H]+;130.0752:[C10H12-2H]+;131.0856:[C10H13-2H]+;133.1011:[C10H13]+;135.1169:[C10H15]+;145.1013:[C11H15-2H]+;159.117:[C12H15]+;161.1318:[C12H17]+;163.1127:[C11H14O]+H+;173.132:[C13H19-2H]+;201.163:[C15H22-H]+;202.1665:[C15H22]+ UHFFFAOYSA XDBOEVDBTVZZRP 794.4553443849214 79.0215_146.9;79.054_193.9;81.0696_323.2;83.0869_323.2;91.0547_734.6;93.0695_323.2;95.0855_293.8;103.0529_155.7;105.0693_470.1;107.086_208.6;109.102_199.8;111.0806_675.8;119.0877_138.1;121.1007_352.6;123.0804_117.5;130.0752_135.2;131.0856_293.8;133.1011_249.8;135.1169_185.1;145.1013_617.0;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 26 59 623 623_CNP0220861 0.882968947122006 0.7058983465524407 InChI=1S/C15H22O/c1-9(2)12-6-5-10(3)13-8-15(16)11(4)7-14(12)13/h5,8-9,11-12,14H,6-7H2,1-4H3 1756.0;1392.0;1392.0;960.0;1408.0;1244.0;1044.0;1244.0;1044.0;1144.0;796.0;1856.0;1244.0;1044.0;1144.0;1144.0;1639.0;1244.0;1044.0;960.0;1244.0;1091.0;796.0;696.0;1244.0;843.0;743.0 2 79.0215:[C]([C])[C]=[C][C]=O;79.054:[C][C]=C([C])[C]=[C];81.0696:[C]([C])[C][C][C]=[C];83.0869:[C]([C])[C][C]([C])[C];91.0547:[C]1[C]=C([C])[C][C][C]1;93.0695:[C]([C]=[C][C])[C][C][C];95.0855:[C]([C]=[C][C])[C][C][C];103.0529:[C]1[C]=C([C])C(=[C])[C][C]1;105.0693:[C]1[C]=C([C])C(=[C])[C][C]1;107.086:[C]1[C]=C([C])C(=[C])[C][C]1;109.102:[C]([C]=[C][C])[C][C]([C])[C];111.0806:[C]([C])[C]=[C]C([C][C])=O;117.0685:[C]1[C]=C([C])C(=[C])[C]([C])[C]1;119.0877:[C]1[C]=C([C])C(=[C])[C]([C])[C]1;121.1007:[C]1[C]=C([C])C(=[C])[C]([C])[C]1;123.0804:C([C])(=[C])[C]=[C]C([C][C])=O;130.0752:C([C])(=[C])C1=[C][C][C]([C])[C][C]1;131.0856:[C]1[C]=C([C])C(=[C])[C][C]1[C][C];133.1011:[C]1[C]=C([C])C(=[C])[C][C]1[C][C];135.1169:[C]1[C]=C([C])[C][C][C]1[C]([C])[C];145.1013:[C]1[C]=C([C])C(=[C])[C]([C])[C]1[C][C];159.117:[C]1[C]=C([C])C2=[C][C][C]([C])[C][C]2[C]1;161.1318:[C]1[C]=C([C])C(=[C])[C]([C])[C]1[C]([C])[C];163.1127:[C][C]=C([C])C1=[C]C([C]([C])[C][C]1)=O;173.132:[C]1[C]=C([C])C(=[C])[C]([C][C][C])[C]1[C][C];201.163:[C]1[C]=C([C])C2=[C][C][C]([C])[C][C]2[C]1[C]([C])[C];202.1665:[C]1[C]=C([C])C2=[C][C][C]([C])[C][C]2[C]1[C]([C])[C] 218.167065324 CNP0236378 C15H22O 79.0215:[C5H4O-H]+;79.054:[C6H7]+;81.0696:[C6H8]+H+;83.0869:[C6H11]+;91.0547:[C7H8-H]+;93.0695:[C7H11-2H]+;95.0855:[C7H11]+;103.0529:[C8H9-2H]+;105.0693:[C8H9]+;107.086:[C8H9+H]+H+;109.102:[C8H14-H]+;111.0806:[C7H8O+2H]+H+;117.0685:[C9H11-2H]+;119.0877:[C9H11]+;121.1007:[C9H11+H]+H+;123.0804:[C8H9O+H]+H+;130.0752:[C10H12-2H]+;131.0856:[C10H13-2H]+;133.1011:[C10H13]+;135.1169:[C10H15]+;145.1013:[C11H15-2H]+;159.117:[C12H15]+;161.1318:[C12H18-H]+;163.1127:[C11H14O]+H+;173.132:[C13H19-2H]+;201.163:[C15H22-H]+;202.1665:[C15H22]+ UHFFFAOYSA MTZVTPNRLNIWQL 790.7036934589115 79.0215_146.9;79.054_193.9;81.0696_323.2;83.0869_323.2;91.0547_734.6;93.0695_323.2;95.0855_293.8;103.0529_155.7;105.0693_470.1;107.086_208.6;109.102_199.8;111.0806_675.8;117.0685_258.6;119.0877_138.1;121.1007_352.6;123.0804_117.5;130.0752_135.2;131.0856_293.8;133.1011_249.8;135.1169_185.1;145.1013_617.0;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 27 59 623 623_CNP0236378 0.8659454940640844 0.7051923103580467 InChI=1S/C15H22O/c1-10(9-16)8-13-6-4-11(2)14-7-5-12(3)15(13)14/h8-9,11,13-15H,3-7H2,1-2H3 1244.0;796.0;696.0;1044.0;1244.0;1044.0;1160.0;1044.0;1244.0;1244.0;712.0;796.0;696.0;696.0;696.0;796.0;1244.0;843.0;796.0;743.0;1044.0;1244.0;796.0;696.0 2 79.0215:[C](=[C][C][C])[C]=O;79.054:[C]1[C]C(=[C])[C][C]1;81.0696:[C]1[C]C(=[C])[C][C]1;83.0869:[C]([C])[C][C]([C])[C];91.0547:[C]1[C]C(=[C])[C][C]1[C];93.0695:[C]1[C]C(=[C])[C][C]1[C];95.0855:[C]1[C][C]([C])[C][C][C]1;105.0693:[C]1[C]C(=[C])[C]([C][C])[C]1;107.086:[C]1[C]C(=[C])[C][C]1[C][C];109.102:[C]1[C]C(=[C])[C][C]1[C][C];111.0806:[C]([C])[C][C]=C([C])[C]=O;119.0877:[C][C][C][C]1[C][C]C(=[C])[C]1;121.1007:[C]1[C]C(=[C])[C][C]1[C]([C])[C];123.0804:[C]([C][C][C])[C][C]=[C][C]=O;131.0856:[C]1[C]C(=[C])[C]([C][C]=[C][C])[C]1;133.1011:[C]1[C][C][C]2[C][C]C(=[C])[C]2[C]1;135.1169:[C]1[C][C][C]2[C][C]C(=[C])[C]2[C]1;145.1013:[C]1[C][C][C]2[C][C]C(=[C])[C]2[C]1[C];159.117:[C]1[C]C(=[C])[C]([C][C]=[C][C])[C]1[C][C];161.1318:[C]1[C][C]([C])[C]2[C][C]C(=[C])[C]2[C]1[C];163.1127:[C]1[C]C(=[C])[C]([C][C]=C([C])[C]=O)[C]1;173.132:[C]1[C][C]([C])[C]2[C][C]C(=[C])[C]2[C]1[C]=[C];201.163:[C]1[C][C]([C])[C]2[C][C]C(=[C])[C]2[C]1[C]=C([C])[C];202.1665:[C]1[C][C]([C])[C]2[C][C]C(=[C])[C]2[C]1[C]=C([C])[C] 218.167065324 CNP0143509 C15H22O 79.0215:[C5H5O-2H]+;79.054:[C6H8-H]+;81.0696:[C6H8]+H+;83.0869:[C6H11]+;91.0547:[C7H9-2H]+;93.0695:[C7H9]+;95.0855:[C7H11]+;105.0693:[C8H11-2H]+;107.086:[C8H12-H]+;109.102:[C8H12]+H+;111.0806:[C7H10O]+H+;119.0877:[C9H13-2H]+;121.1007:[C9H14-H]+;123.0804:[C8H11O]+;131.0856:[C10H13-2H]+;133.1011:[C10H14-H]+;135.1169:[C10H14]+H+;145.1013:[C11H15-2H]+;159.117:[C12H17-2H]+;161.1318:[C12H18-H]+;163.1127:[C11H14O]+H+;173.132:[C13H18-H]+;201.163:[C15H22-H]+;202.1665:[C15H22]+ UHFFFAOYSA SZQNQOZSPFVMQH 789.9128353568215 79.0215_146.9;79.054_193.9;81.0696_323.2;83.0869_323.2;91.0547_734.6;93.0695_323.2;95.0855_293.8;105.0693_470.1;107.086_208.6;109.102_199.8;111.0806_675.8;119.0877_138.1;121.1007_352.6;123.0804_117.5;131.0856_293.8;133.1011_249.8;135.1169_185.1;145.1013_617.0;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 24 59 623 623_CNP0143509 0.8654275820436331 0.7048286276158449 InChI=1S/C15H22O/c1-11(2)9-15(16)10-13(4)14-7-5-12(3)6-8-14/h5,7,9,13H,6,8,10H2,1-4H3 696.0;896.0;1060.0;1244.0;348.0;448.0;1291.0;1455.0;796.0;1355.0;696.0;896.0;348.0;696.0;1539.0;796.0;348.0;843.0;743.0;1044.0;1539.0;348.0 2 79.054:[C]=1[C]=[C][C][C][C]1;81.0696:[C]=1[C]=[C][C][C][C]1;83.0869:[C][C]=C([C])[C][C];91.0547:[C]([C]=[C][C])=[C][C][C];93.0695:[C]=1[C]=C([C])[C][C][C]1;95.0855:[C]=1[C]=C([C])[C][C][C]1;105.0693:[C]=1[C]=[C][C][C]C1[C][C];107.086:[C]=1[C]=[C][C][C]C1[C][C];109.102:[C]=1[C]=[C][C][C]C1[C][C];111.0806:[C]([C])=[C]C([C][C][C])=O;119.0877:[C]=1[C]=[C][C][C]C1[C]([C])[C];121.1007:[C]=1[C]=C([C])[C][C]C1[C][C];123.0804:[C]([C])C(=[C])[C]([C])[C][C]=O;133.1011:C([C])([C])=[C][C][C][C]([C])[C]=[C];135.1169:[C]=1[C]=C([C])[C][C]C1[C]([C])[C];145.1013:[C]=1[C]=C([C])[C][C]C1[C]([C])[C][C];159.117:[C]=1[C]=C([C])[C][C]C1[C]([C])[C][C][C];161.1318:[C]=1[C]=C([C])[C][C]C1[C]([C])[C][C][C];163.1127:[C]=1[C]=C([C])[C][C]C1[C]([C])[C][C]=O;173.132:[C]([C]=[C][C])=[C][C]([C])[C][C][C]=C([C])[C];201.163:[C]=1[C]=C([C])[C][C]C1[C]([C])[C][C][C]=C([C])[C];202.1665:[C]=1[C]=C([C])[C][C]C1[C]([C])[C][C][C]=C([C])[C] 218.167065324 CNP0423258 C15H22O 79.054:[C6H6]+H+;81.0696:[C6H6+2H]+H+;83.0869:[C6H9+H]+H+;91.0547:[C7H9-2H]+;93.0695:[C7H9]+;95.0855:[C7H9+H]+H+;105.0693:[C8H10-H]+;107.086:[C8H10]+H+;109.102:[C8H10+2H]+H+;111.0806:[C7H10O]+H+;119.0877:[C9H12-H]+;121.1007:[C9H13]+;123.0804:[C8H11O]+;133.1011:[C10H14-H]+;135.1169:[C10H15]+;145.1013:[C11H15-2H]+;159.117:[C12H16-H]+;161.1318:[C12H16]+H+;163.1127:[C11H15O]+;173.132:[C13H18-H]+;201.163:[C15H22-H]+;202.1665:[C15H22]+ UHFFFAOYSA ZMIQNSSHYBJKIL 789.5054604296656 79.054_193.9;81.0696_323.2;83.0869_323.2;91.0547_734.6;93.0695_323.2;95.0855_293.8;105.0693_470.1;107.086_208.6;109.102_199.8;111.0806_675.8;119.0877_138.1;121.1007_352.6;123.0804_117.5;133.1011_249.8;135.1169_185.1;145.1013_617.0;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 22 59 623 623_CNP0423258 0.8314600957818922 0.7045777999949763 InChI=1S/C15H22O/c1-10(9-16)8-13-6-4-11(2)14-7-5-12(3)15(13)14/h8-9,11,13-14H,4-7H2,1-3H3 1244.0;796.0;696.0;1044.0;1244.0;1044.0;1160.0;1144.0;1244.0;1244.0;712.0;796.0;696.0;696.0;696.0;796.0;1244.0;843.0;796.0;743.0;1044.0;1244.0;796.0;696.0 2 79.0215:[C](=[C][C][C])[C]=O;79.054:[C]1[C]C([C])=[C][C]1;81.0696:[C]1[C]C([C])=[C][C]1;83.0869:[C]([C])[C][C]([C])[C];91.0547:[C]1[C]C([C])=[C][C]1[C];93.0695:[C]1[C]C([C])=[C][C]1[C];95.0855:[C]1[C]C([C])=[C][C]1[C];105.0693:[C]1[C]C([C])=C([C][C])[C]1;107.086:[C]1[C]C([C])=[C][C]1[C][C];109.102:[C]1[C]C([C])=[C][C]1[C][C];111.0806:[C]([C])[C][C]=C([C])[C]=O;119.0877:[C][C][C][C]1[C][C]C([C])=[C]1;121.1007:[C]1[C]C([C])=[C][C]1[C]([C])[C];123.0804:[C]([C][C][C])[C][C]=[C][C]=O;131.0856:[C]1[C]C([C])=C([C][C]=[C][C])[C]1;133.1011:[C]1[C][C][C]2[C][C]C([C])=C2[C]1;135.1169:[C]1[C][C][C]2[C][C]C([C])=C2[C]1;145.1013:[C]1[C][C][C]2[C][C]C([C])=C2[C]1[C];159.117:[C]1[C]C([C])=C([C][C]=[C][C])[C]1[C][C];161.1318:[C]1[C][C]([C])[C]2[C][C]C([C])=C2[C]1[C];163.1127:[C]1[C]C([C])=C([C][C]=C([C])[C]=O)[C]1;173.132:[C]1[C][C]([C])[C]2[C][C]C([C])=C2[C]1[C]=[C];201.163:[C]1[C][C]([C])[C]2[C][C]C([C])=C2[C]1[C]=C([C])[C];202.1665:[C]1[C][C]([C])[C]2[C][C]C([C])=C2[C]1[C]=C([C])[C] 218.167065324 CNP0237846 C15H22O 79.0215:[C5H5O-2H]+;79.054:[C6H8-H]+;81.0696:[C6H8]+H+;83.0869:[C6H11]+;91.0547:[C7H9-2H]+;93.0695:[C7H9]+;95.0855:[C7H9+H]+H+;105.0693:[C8H11-2H]+;107.086:[C8H12-H]+;109.102:[C8H12]+H+;111.0806:[C7H10O]+H+;119.0877:[C9H13-2H]+;121.1007:[C9H14-H]+;123.0804:[C8H11O]+;131.0856:[C10H13-2H]+;133.1011:[C10H14-H]+;135.1169:[C10H14]+H+;145.1013:[C11H15-2H]+;159.117:[C12H17-2H]+;161.1318:[C12H18-H]+;163.1127:[C11H14O]+H+;173.132:[C13H18-H]+;201.163:[C15H22-H]+;202.1665:[C15H22]+ UHFFFAOYSA RJZWGDPBGWGJNU 789.2244988334089 79.0215_146.9;79.054_193.9;81.0696_323.2;83.0869_323.2;91.0547_734.6;93.0695_323.2;95.0855_293.8;105.0693_470.1;107.086_208.6;109.102_199.8;111.0806_675.8;119.0877_138.1;121.1007_352.6;123.0804_117.5;131.0856_293.8;133.1011_249.8;135.1169_185.1;145.1013_617.0;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 24 59 623 623_CNP0237846 0.830831087036827 0.7044306768367695 InChI=1S/C15H22O/c1-10-5-4-6-11-7-8-12-13(15(10,11)3)14(12,2)9-16/h7,9-10,12-13H,4-6,8H2,1-3H3 1244.0;1408.0;1044.0;1144.0;1903.0;1408.0;1308.0;1244.0;1044.0;960.0;1060.0;1244.0;1044.0;796.0;1392.0;1639.0;1244.0;1044.0;796.0;1244.0;1244.0;796.0;696.0;796.0;843.0;743.0 2 79.0215:[C]1([C])[C][C]1[C]=O;79.054:[C]([C])[C]1[C][C]1[C];81.0696:[C][C][C][C]=[C][C];83.0869:[C][C][C][C]=[C][C];91.0547:[C]([C])[C]1[C]C1([C])[C];93.0695:[C]1[C][C][C][C]([C])[C]1;95.0855:[C]1[C][C][C][C]([C])[C]1;105.0693:[C]1[C][C]C(=[C])[C]([C])[C]1;107.086:[C]1[C][C]C(=[C])[C]([C])[C]1;109.102:[C]1[C][C][C][C]([C])[C]1[C];111.0806:[C]([C])[C]1[C]C1([C])[C]=O;117.0685:[C]1[C]=[C][C]([C])[C]2[C]1[C]2[C];119.0877:[C]1[C]=[C][C]([C])[C]2[C]1[C]2[C];121.1007:[C]1[C][C]C(=[C])[C]([C])[C]1[C];123.0804:[C]([C]=[C][C])[C][C]([C])[C]=O;130.0752:[C]1[C]=[C][C]([C])[C]2[C]1C2([C])[C];131.0856:[C]1[C]=C([C])[C]([C])[C]2[C]1[C]2[C];133.1011:[C]1[C]=C([C])[C]([C])[C]2[C]1[C]2[C];135.1169:[C]1[C][C]C(=[C][C])[C]([C])[C]1[C];145.1013:[C]1[C][C]C2=[C][C][C][C]C2([C])[C]1;159.117:[C]1[C]=[C]C([C])([C]([C])[C])[C]2[C]1[C]2[C];161.1318:[C]1[C][C]C2=[C][C][C][C]C2([C])[C]1[C];163.1127:[C]1[C]=C([C])[C]([C])[C]2[C]1C2([C])[C]=O;173.132:[C]1[C][C]C2=[C][C][C]3[C]([C]3[C])C2([C])[C]1;201.163:[C]1[C][C]C2=[C][C][C]3[C](C3([C])[C])C2([C])[C]1[C];202.1665:[C]1[C][C]C2=[C][C][C]3[C](C3([C])[C])C2([C])[C]1[C] 218.167065324 CNP0248774 C15H22O 79.0215:[C5H5O-2H]+;79.054:[C6H8-H]+;81.0696:[C6H9]+;83.0869:[C6H9+H]+H+;91.0547:[C7H9-2H]+;93.0695:[C7H10-H]+;95.0855:[C7H10]+H+;105.0693:[C8H11-2H]+;107.086:[C8H11]+;109.102:[C8H13]+;111.0806:[C7H9O+H]+H+;117.0685:[C9H11-2H]+;119.0877:[C9H11]+;121.1007:[C9H14-H]+;123.0804:[C8H10O]+H+;130.0752:[C10H12-2H]+;131.0856:[C10H13-2H]+;133.1011:[C10H13]+;135.1169:[C10H16-H]+;145.1013:[C11H15-2H]+;159.117:[C12H17-2H]+;161.1318:[C12H18-H]+;163.1127:[C11H14O]+H+;173.132:[C13H18-H]+;201.163:[C15H22-H]+;202.1665:[C15H22]+ UHFFFAOYSA BLEOQSXDEQNPRC 789.0597005658459 79.0215_146.9;79.054_193.9;81.0696_323.2;83.0869_323.2;91.0547_734.6;93.0695_323.2;95.0855_293.8;105.0693_470.1;107.086_208.6;109.102_199.8;111.0806_675.8;117.0685_258.6;119.0877_138.1;121.1007_352.6;123.0804_117.5;130.0752_135.2;131.0856_293.8;133.1011_249.8;135.1169_185.1;145.1013_617.0;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 26 59 623 623_CNP0248774 0.8882305996325429 0.7039230442374809 InChI=1S/C15H22O/c1-11(2)9-15(16)10-13(4)14-7-5-12(3)6-8-14/h5,7,9,13-14H,3,6,8,10H2,1-2,4H3 796.0;696.0;1044.0;1244.0;348.0;448.0;1291.0;1455.0;796.0;1355.0;696.0;896.0;348.0;696.0;1539.0;796.0;348.0;843.0;743.0;1044.0;1903.0;348.0 2 79.054:[C]=[C]C(=[C])[C][C];81.0696:[C]=[C]C(=[C])[C][C];83.0869:[C]([C])[C][C]([C])[C];91.0547:[C](=[C][C]=[C])[C][C][C];93.0695:[C]1=[C]C(=[C])[C][C][C]1;95.0855:[C]1=[C]C(=[C])[C][C][C]1;105.0693:[C]1=[C]C(=[C])[C][C][C]1[C];107.086:[C]1=[C]C(=[C])[C][C][C]1[C];109.102:[C]1=[C]C(=[C])[C][C][C]1[C];111.0806:[C]([C])=[C]C([C][C][C])=O;119.0877:[C]1=[C]C(=[C])[C][C][C]1[C][C];121.1007:[C]1=[C]C(=[C])[C][C][C]1[C][C];123.0804:[C]([C])=[C]C([C][C]([C])[C])=O;133.1011:C([C])([C])=[C][C][C][C]([C])[C][C];135.1169:[C]1=[C]C(=[C])[C][C][C]1[C]([C])[C];145.1013:[C]1=[C]C(=[C])[C][C][C]1[C]([C])[C][C];159.117:[C]1=[C]C(=[C])[C][C][C]1[C]([C])[C][C][C];161.1318:[C]1=[C]C(=[C])[C][C][C]1[C]([C])[C][C][C];163.1127:[C]1=[C]C(=[C])[C][C][C]1[C]([C])[C][C]=O;173.132:[C](=[C][C]=[C])[C][C]([C])[C][C][C]=C([C])[C];201.163:[C]1=[C]C(=[C])[C][C][C]1[C]([C])[C][C][C]=C([C])[C];202.1665:[C]1=[C]C(=[C])[C][C][C]1[C]([C])[C][C][C]=C([C])[C] 218.167065324 CNP0273254 C15H22O 79.054:[C6H8-H]+;81.0696:[C6H8]+H+;83.0869:[C6H11]+;91.0547:[C7H9-2H]+;93.0695:[C7H9]+;95.0855:[C7H9+H]+H+;105.0693:[C8H10-H]+;107.086:[C8H10]+H+;109.102:[C8H10+2H]+H+;111.0806:[C7H10O]+H+;119.0877:[C9H12-H]+;121.1007:[C9H13]+;123.0804:[C8H11O]+;133.1011:[C10H15-2H]+;135.1169:[C10H15]+;145.1013:[C11H15-2H]+;159.117:[C12H16-H]+;161.1318:[C12H16]+H+;163.1127:[C11H15O]+;173.132:[C13H18-H]+;201.163:[C15H22-H]+;202.1665:[C15H22]+ UHFFFAOYSA JIJQKFPGBBEJNF 788.4910819068874 79.054_193.9;81.0696_323.2;83.0869_323.2;91.0547_734.6;93.0695_323.2;95.0855_293.8;105.0693_470.1;107.086_208.6;109.102_199.8;111.0806_675.8;119.0877_138.1;121.1007_352.6;123.0804_117.5;133.1011_249.8;135.1169_185.1;145.1013_617.0;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 22 59 623 623_CNP0273254 0.8674653828387053 0.7035082482469132 InChI=1S/C15H22O/c1-12(9-11-16)7-8-14-13(2)6-5-10-15(14,3)4/h7-9,11,14H,2,5-6,10H2,1,3-4H3 796.0;1044.0;1044.0;796.0;1244.0;1044.0;1044.0;1244.0;1044.0;796.0;696.0;1244.0;1044.0;960.0;1508.0;1639.0;1244.0;796.0;696.0;1244.0;1160.0;960.0;696.0;796.0;843.0;743.0 2 79.0215:[C]=[C][C]=[C][C]=O;79.054:[C](=[C]C([C])=[C])[C];81.0696:[C](=[C])[C][C]([C])[C];83.0869:[C][C][C][C]([C])[C];91.0547:[C]([C])C(=[C])[C][C]=[C];93.0695:[C]([C])C(=[C])[C][C]=[C];95.0855:C(=[C])([C])[C][C]([C])[C];103.0529:[C](=[C]C([C])=[C])[C][C]=[C];105.0693:[C](=[C]C([C])=[C])[C][C]=[C];107.086:[C]1[C][C][C]([C])[C]C1=[C];109.102:[C]1[C][C][C]([C])[C]C1=[C];117.0685:[C](=[C]C([C])=[C])[C]C(=[C])[C];119.0877:[C](=[C]C([C])=[C])[C]C(=[C])[C];121.1007:[C]1[C][C][C]([C])[C]([C])C1=[C];123.0804:[C](=[C]C([C])=[C][C]=O)[C][C];130.0752:[C](=[C]C([C])=[C][C])[C]C(=[C])[C];131.0856:[C]([C])C(=[C])[C][C]=[C]C([C])=[C];133.1011:[C]1[C][C][C]([C])[C]([C]=[C])C1=[C];135.1169:[C]1[C][C][C]([C])[C]([C]=[C])C1=[C];145.1013:[C](=[C]C([C])=[C])[C]([C]=[C])[C]([C])[C];159.117:[C]1[C][C]C([C])([C])[C]([C]=[C][C])C1=[C];161.1318:[C]1[C][C]C([C])([C])[C]([C]=[C][C])C1=[C];163.1127:[C]([C])C(=[C])[C][C]=[C]C([C])=[C][C]=O;173.132:[C]1[C][C]C([C])([C])[C]([C]=[C][C]=[C])C1=[C];201.163:[C]1[C][C]C([C])([C])[C]([C]=[C]C([C])=[C][C])C1=[C];202.1665:[C]1[C][C]C([C])([C])[C]([C]=[C]C([C])=[C][C])C1=[C] 218.167065324 CNP0228058 C15H22O 79.0215:[C5H4O-H]+;79.054:[C6H7]+;81.0696:[C6H9]+;83.0869:[C6H12-H]+;91.0547:[C7H9-2H]+;93.0695:[C7H9]+;95.0855:[C7H11]+;103.0529:[C8H9-2H]+;105.0693:[C8H9]+;107.086:[C8H12-H]+;109.102:[C8H12]+H+;117.0685:[C9H11-2H]+;119.0877:[C9H11]+;121.1007:[C9H13]+;123.0804:[C8H8O+2H]+H+;130.0752:[C10H12-2H]+;131.0856:[C10H13-2H]+;133.1011:[C10H14-H]+;135.1169:[C10H14]+H+;145.1013:[C11H15-2H]+;159.117:[C12H17-2H]+;161.1318:[C12H17]+;163.1127:[C11H14O]+H+;173.132:[C13H18-H]+;201.163:[C15H22-H]+;202.1665:[C15H22]+ UHFFFAOYSA XELHZCLRZUTGII 788.0264530784227 79.0215_146.9;79.054_193.9;81.0696_323.2;83.0869_323.2;91.0547_734.6;93.0695_323.2;95.0855_293.8;103.0529_155.7;105.0693_470.1;107.086_208.6;109.102_199.8;117.0685_258.6;119.0877_138.1;121.1007_352.6;123.0804_117.5;130.0752_135.2;131.0856_293.8;133.1011_249.8;135.1169_185.1;145.1013_617.0;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 26 59 623 623_CNP0228058 0.7978863086234663 0.7031713954823895 InChI=1S/C15H22O/c1-10(2)13-7-5-12(9-16)14-6-4-11(3)8-15(13)14/h5,8-10,13-15H,4,6-7H2,1-3H3 1244.0;1044.0;1044.0;960.0;796.0;696.0;1244.0;1044.0;1144.0;1144.0;1244.0;1044.0;1044.0;796.0;1639.0;1244.0;1044.0;1044.0;796.0;1091.0;1044.0;696.0;796.0;843.0;743.0 2 79.0215:[C]([C]=[C][C]=O)[C];79.054:[C]1[C][C]=[C][C][C]1;81.0696:[C][C]C([C])=[C][C];83.0869:[C]([C])[C][C]([C])[C];93.0695:[C]1[C]C([C])=[C][C][C]1;95.0855:[C]1[C]C([C])=[C][C][C]1;105.0693:[C]1[C]C([C])=[C][C]([C])[C]1;107.086:[C]1[C]C([C])=[C][C]([C])[C]1;109.102:[C]1[C]C([C])=[C][C]([C])[C]1;111.0806:[C]([C]=[C][C]=O)[C][C][C];117.0685:[C]1[C]C([C])=[C][C][C]1[C]=[C];119.0877:[C]1[C]C([C])=[C][C][C]1[C]=[C];121.1007:[C]1[C]=[C][C][C][C]1[C]([C])[C];123.0804:[C]([C]=[C][C]=O)[C][C]([C])[C];130.0752:[C]1[C]C([C])=[C][C][C]1C(=[C])[C];131.0856:[C]1[C]C([C])=[C][C][C]1[C]=[C][C];133.1011:[C]1[C]C([C])=[C][C][C]1[C]=[C][C];135.1169:[C]1[C]C([C])=[C][C]([C][C][C])[C]1;145.1013:[C]1[C]C([C])=[C][C]2[C][C][C]=[C][C]12;159.117:[C]1[C]C([C])=[C][C]2[C][C][C]=C([C])[C]12;161.1318:[C]1[C]=[C][C][C]([C]=[C][C])[C]1[C]([C])[C];163.1127:[C]1[C]C([C])=[C][C][C]1C(=[C][C])[C]=O;173.132:[C]1[C]C([C])=[C][C]2[C]([C][C]=[C][C]12)[C][C];201.163:[C]1[C]C([C])=[C][C]2[C]([C][C]=C([C])[C]12)[C]([C])[C];202.1665:[C]1[C]C([C])=[C][C]2[C]([C][C]=C([C])[C]12)[C]([C])[C] 218.167065324 CNP0239592 C15H22O 79.0215:[C5H5O-2H]+;79.054:[C6H7]+;81.0696:[C6H9]+;83.0869:[C6H11]+;93.0695:[C7H10-H]+;95.0855:[C7H10]+H+;105.0693:[C8H11-2H]+;107.086:[C8H11]+;109.102:[C8H11+H]+H+;111.0806:[C7H9O+H]+H+;117.0685:[C9H11-2H]+;119.0877:[C9H11]+;121.1007:[C9H13]+;123.0804:[C8H12O-H]+;130.0752:[C10H12-2H]+;131.0856:[C10H13-2H]+;133.1011:[C10H13]+;135.1169:[C10H15]+;145.1013:[C11H14-H]+;159.117:[C12H15]+;161.1318:[C12H17]+;163.1127:[C11H14O]+H+;173.132:[C13H18-H]+;201.163:[C15H22-H]+;202.1665:[C15H22]+ UHFFFAOYSA DNHAZRYDTSOZHV 787.6491314337956 79.0215_146.9;79.054_193.9;81.0696_323.2;83.0869_323.2;93.0695_323.2;95.0855_293.8;105.0693_470.1;107.086_208.6;109.102_199.8;111.0806_675.8;117.0685_258.6;119.0877_138.1;121.1007_352.6;123.0804_117.5;130.0752_135.2;131.0856_293.8;133.1011_249.8;135.1169_185.1;145.1013_617.0;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 25 59 623 623_CNP0239592 0.9268111108983293 0.7029396745376626 InChI=1S/C15H22O/c1-11(10-16)5-4-6-13(3)15-8-7-12(2)14(15)9-15/h5,10,13-14H,2,4,6-9H2,1,3H3 960.0;1044.0;1144.0;1244.0;348.0;448.0;1160.0;1244.0;796.0;712.0;696.0;896.0;796.0;696.0;796.0;796.0;348.0;843.0;743.0;796.0;348.0 2 79.054:[C]1[C][C][C]2[C][C]12;81.0696:[C]([C])([C])[C]1[C][C]1;83.0869:[C]([C])([C])[C]1[C][C]1;91.0547:[C](=[C])[C]1[C][C]1[C][C];93.0695:[C]1[C]C(=[C])[C]2[C][C]12;95.0855:[C]1[C]C(=[C])[C]2[C][C]12;105.0693:[C]1[C]C(=[C])[C]2[C]C12[C];107.086:[C]1[C]C(=[C])[C]2[C]C12[C];109.102:[C]1[C]C(=[C])[C]2[C]C12[C];111.0806:[C]([C][C][C][C])=[C][C]=O;119.0877:[C]1[C]C(=[C])[C]2[C]C12[C][C];121.1007:[C]1[C]C(=[C])[C]2[C]C12[C][C];133.1011:[C]([C])[C]C12[C][C]C(=[C])[C]2[C]1;135.1169:[C]1[C]C(=[C])[C]2[C]C12[C]([C])[C];145.1013:[C][C][C][C]C12[C][C]C(=[C])[C]2[C]1;159.117:[C]([C][C][C]([C])[C]1[C][C]1[C]=[C])=[C][C];161.1318:[C][C][C][C]([C])C12[C][C]C(=[C])[C]2[C]1;163.1127:[C]([C][C][C]([C])[C]1[C][C]1)=C([C])[C]=O;173.132:[C]([C][C][C]([C])C12[C][C]C(=[C])[C]2[C]1)=[C];201.163:[C]([C][C][C]([C])C12[C][C]C(=[C])[C]2[C]1)=C([C])[C];202.1665:[C]([C][C][C]([C])C12[C][C]C(=[C])[C]2[C]1)=C([C])[C] 218.167065324 CNP0150466 C15H22O 79.054:[C6H7]+;81.0696:[C6H9]+;83.0869:[C6H9+H]+H+;91.0547:[C7H9-2H]+;93.0695:[C7H9]+;95.0855:[C7H9+H]+H+;105.0693:[C8H10-H]+;107.086:[C8H10]+H+;109.102:[C8H10+2H]+H+;111.0806:[C7H10O]+H+;119.0877:[C9H12-H]+;121.1007:[C9H13]+;133.1011:[C10H14-H]+;135.1169:[C10H15]+;145.1013:[C11H15-2H]+;159.117:[C12H17-2H]+;161.1318:[C12H18-H]+;163.1127:[C11H16O-H]+;173.132:[C13H18-H]+;201.163:[C15H22-H]+;202.1665:[C15H22]+ UHFFFAOYSA TWUDXLKLEGEXDM 787.3895719550942 79.054_193.9;81.0696_323.2;83.0869_323.2;91.0547_734.6;93.0695_323.2;95.0855_293.8;105.0693_470.1;107.086_208.6;109.102_199.8;111.0806_675.8;119.0877_138.1;121.1007_352.6;133.1011_249.8;135.1169_185.1;145.1013_617.0;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 21 59 623 623_CNP0150466 0.8712343681187013 0.702841683494116 InChI=1S/C15H22O/c1-10-5-7-12-9-15(16-14(12,3)4)11(2)6-8-13(10)15/h6,12-13H,1,5,7-9H2,2-4H3 1404.0;1308.0;1404.0;1592.0;1392.0;1308.0;1604.0;1404.0;1392.0;1392.0;1392.0;1604.0;1404.0;1392.0;1404.0;1604.0;1504.0;1404.0;1392.0;1256.0;1056.0;808.0;708.0;796.0;1516.0;820.0;720.0 2 79.054:[C]1[C]=C([C])[C][C]1;81.0696:[C]([C])[C]C(=[C])[C];83.0869:[C]([C])([C])[C]([C])[C];91.0547:[C]([C]=[C][C])[C][C]=[C];93.0695:[C]([C]=[C][C])[C][C]=[C];95.0855:[C][C]C(=[C])[C][C][C];103.0529:[C]1[C]=C([C])[C][C]1[C]=[C];105.0693:[C]1[C]=C([C])[C][C]1[C]=[C];107.086:[C]([C]=[C][C])[C]C(=[C])[C];109.102:[C]([C]C(=[C])[C][C])[C][C];111.0806:[C]1([C])[C][C]OC1([C])[C];117.0685:[C]1[C]=C([C])[C]([C])[C]1[C]=[C];119.0877:C(=[C])([C])[C]([C])[C]C([C])=[C];121.1007:[C][C]C(=[C])[C][C][C]=[C][C];123.0804:[C]1[C]=C([C])C([C][C])([C]1)[O];130.0752:[C]1[C]=C([C])[C]([C][C])[C]1[C]=[C];131.0856:[C]1[C]=C([C])[C]([C][C])[C]1[C]=[C];133.1011:C(=[C])([C])[C]([C])[C]([C])C([C])=[C];135.1169:[C]([C]C(=[C])[C][C][C]=[C][C])[C];143.0856:[C]1[C]C(=[C])[C]2[C][C]=[C][C]2[C][C]1;145.1013:[C]1[C]C(=[C])[C]2[C][C]=[C][C]2[C][C]1;159.117:[C]1[C]C(=[C])[C]2[C][C]=C([C])[C]2[C][C]1;161.1318:[C]1[C]C(=[C])[C]2[C][C]=C([C])[C]2[C][C]1;163.1127:[C]1[C]=C([C])C2([C][C]C([C])([C])O2)[C]1;173.132:[C]1[C]=C([C])[C]([C][C][C]([C])[C])[C]1[C]=[C];201.163:[C]1[C]C(=[C])[C]2[C][C]=C([C])[C]2[C][C]1[C]([C])[C];202.1665:[C]1[C]C(=[C])[C]2[C][C]=C([C])[C]2[C][C]1[C]([C])[C] 218.167065324 CNP0266996 C15H22O 79.054:[C6H7]+;81.0696:[C6H8]+H+;83.0869:[C6H11]+;91.0547:[C7H9-2H]+;93.0695:[C7H9]+;95.0855:[C7H10]+H+;103.0529:[C8H9-2H]+;105.0693:[C8H9]+;107.086:[C8H11]+;109.102:[C8H12]+H+;111.0806:[C7H11O]+;117.0685:[C9H11-2H]+;119.0877:[C9H11]+;121.1007:[C9H13]+;123.0804:[C8H10O]+H+;130.0752:[C10H12-2H]+;131.0856:[C10H12-H]+;133.1011:[C10H13]+;135.1169:[C10H14]+H+;143.0856:[C11H13-2H]+;145.1013:[C11H13]+;159.117:[C12H16-H]+;161.1318:[C12H16]+H+;163.1127:[C11H16O-H]+;173.132:[C13H18-H]+;201.163:[C15H22-H]+;202.1665:[C15H22]+ UHFFFAOYSA MGSOIRWVRUQEDG 787.2798084453245 79.054_193.9;81.0696_323.2;83.0869_323.2;91.0547_734.6;93.0695_323.2;95.0855_293.8;103.0529_155.7;105.0693_470.1;107.086_208.6;109.102_199.8;111.0806_675.8;117.0685_258.6;119.0877_138.1;121.1007_352.6;123.0804_117.5;130.0752_135.2;131.0856_293.8;133.1011_249.8;135.1169_185.1;143.0856_126.3;145.1013_617.0;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 27 59 623 623_CNP0266996 0.799289730530735 0.7002981630278203 InChI=1S/C15H22O/c1-8-11(16)5-12-14(4)6-10(14)9-7-15(8,12)13(9,2)3/h9-12,16H,1,5-7H2,2-4H3 1492.0;1392.0;1392.0;1492.0;1392.0;1156.0;1044.0;796.0;1392.0;1392.0;796.0;1392.0;796.0;1492.0;360.0;1392.0;460.0;1392.0;1592.0;1244.0;1044.0;1144.0 2 79.054:[C]1([C]C1([C])[C])[C];81.0696:[C]1[C]C1([C])[C][C];83.0869:[C]([C])[C][C]([C])[C];93.0695:[C]1([C]C1([C])[C][C])[C];95.0855:[C]1([C]C1([C])[C][C])[C];107.086:[C](=[C])[C]([C])C([C])([C])[C];109.102:[C]([C][C]([C])[C])[C]([C])[C];111.0806:[C]1[C]C1([C])[C][C][C][O];119.0877:[C](=[C])[C]1[C][C]([C])C1([C])[C];121.1007:[C](=[C])[C]1[C][C]([C])C1([C])[C];123.0804:C1(=[C])[C]([C][C]([C][C])[C]1)[O];130.0752:[C](=[C])[C]1[C][C][C]2[C]C2([C])[C]1;131.0856:[C]12[C][C]([C]C3([C])[C][C]13)[C]2[C];133.1011:[C]12[C][C]([C]C3([C])[C][C]13)[C]2[C];135.1169:[C]12[C][C]([C]C3([C])[C][C]13)[C]2[C];145.1013:C1(=[C])[C][C][C]C21[C][C]C2([C])[C];159.117:[C](=[C])C12[C][C]([C]3[C]C3([C])[C]1)[C]2[C];161.1318:[C]12[C][C]([C]([C])C3([C])[C][C]13)C2([C])[C];163.1127:C1(=[C])[C]([C][C]C21[C][C]C2([C])[C])[O];173.132:[C](=[C])C12[C][C]([C]3[C]C3([C])[C]1)C2([C])[C];201.163:C1(=[C])[C][C][C]2C3([C])[C][C]3[C]4[C]C12C4([C])[C];202.1665:C1(=[C])[C][C][C]2C3([C])[C][C]3[C]4[C]C12C4([C])[C] 218.167065324 CNP0173921 C15H22O 79.054:[C6H8-H]+;81.0696:[C6H9]+;83.0869:[C6H10]+H+;93.0695:[C7H10-H]+;95.0855:[C7H10]+H+;107.086:[C8H11]+;109.102:[C8H13]+;111.0806:[C7H11O]+;119.0877:[C9H12-H]+;121.1007:[C9H12]+H+;123.0804:[C8H10O]+H+;130.0752:[C10H12-2H]+;131.0856:[C10H13-2H]+;133.1011:[C10H13]+;135.1169:[C10H13+H]+H+;145.1013:[C11H14-H]+;159.117:[C12H15]+;161.1318:[C12H18-H]+;163.1127:[C11H16O-H]+;173.132:[C13H18-H]+;201.163:[C15H20]+H+;202.1665:[C15H20+H]+H+ UHFFFAOYSA OEBQIJYZRYBJPY 784.4307140439695 79.054_193.9;81.0696_323.2;83.0869_323.2;93.0695_323.2;95.0855_293.8;107.086_208.6;109.102_199.8;111.0806_675.8;119.0877_138.1;121.1007_352.6;123.0804_117.5;130.0752_135.2;131.0856_293.8;133.1011_249.8;135.1169_185.1;145.1013_617.0;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 22 59 623 623_CNP0173921 0.8208308136291395 0.6995110623576755 InChI=1S/C15H22O/c1-10(2)12-5-6-13-8-14(16)7-11(3)15(13,4)9-12/h6,11-12H,1,5,7-9H2,2-4H3 1592.0;1408.0;796.0;696.0;1244.0;1044.0;960.0;1244.0;1044.0;1144.0;1044.0;1244.0;1044.0;1044.0;960.0;1244.0;796.0;696.0;1244.0;1244.0;796.0;696.0;1244.0;843.0;743.0 2 79.0215:[C]([C])=[C][C][C]=O;79.054:[C][C][C]([C])[C]=[C];81.0696:C(=[C])([C])[C]([C])[C];83.0869:C(=[C])([C])[C]([C])[C];91.0547:[C]=1[C][C][C][C]([C])[C]1;93.0695:[C]=1[C][C][C][C]([C])[C]1;95.0855:[C][C][C]([C])C(=[C])[C];105.0693:[C]=1[C][C][C][C]([C])C1[C];107.086:[C]=1[C][C][C][C]([C])C1[C];109.102:[C]=1[C][C][C][C]([C])C1[C];111.0806:[C]([C])([C]C([C])=O)[C][C];117.0685:[C]=1[C][C]([C][C]([C])[C]1)[C]=[C];119.0877:[C]=1[C][C]([C][C]([C])[C]1)[C]=[C];121.1007:[C]=1[C][C][C]C([C])([C][C])[C]1;123.0804:[C]1([C])[C]C([C][C][C]1[C])=O;131.0856:[C]=1[C][C]([C][C]([C])C1[C])[C]=[C];133.1011:[C]=1[C][C]([C][C]([C])[C]1)C(=[C])[C];135.1169:[C]=1[C][C]([C][C]([C])[C]1)C(=[C])[C];145.1013:[C]=1[C][C]([C]C([C])([C][C])[C]1)[C]=[C];159.117:[C]=1[C][C]([C]C([C])([C][C])C1[C])[C]=[C];161.1318:[C]=1[C][C]([C]C([C])([C][C])[C]1)C(=[C])[C];163.1127:[C]=1[C][C][C]C2([C])[C][C]C([C]C12)=O;173.132:[C]=1[C][C]([C]C([C])([C]([C])[C])C1[C])[C]=[C];201.163:[C]=1[C][C]([C]C2([C])[C]([C])[C][C][C]C12)C(=[C])[C];202.1665:[C]=1[C][C]([C]C2([C])[C]([C])[C][C][C]C12)C(=[C])[C] 218.167065324 CNP0206036 C15H22O 79.0215:[C5H5O-2H]+;79.054:[C6H8-H]+;81.0696:[C6H10-H]+;83.0869:[C6H10]+H+;91.0547:[C7H9-2H]+;93.0695:[C7H9]+;95.0855:[C7H11]+;105.0693:[C8H11-2H]+;107.086:[C8H11]+;109.102:[C8H11+H]+H+;111.0806:[C7H11O]+;117.0685:[C9H11-2H]+;119.0877:[C9H11]+;121.1007:[C9H13]+;123.0804:[C8H11O]+;131.0856:[C10H13-2H]+;133.1011:[C10H14-H]+;135.1169:[C10H14]+H+;145.1013:[C11H15-2H]+;159.117:[C12H17-2H]+;161.1318:[C12H18-H]+;163.1127:[C11H14O]+H+;173.132:[C13H19-2H]+;201.163:[C15H22-H]+;202.1665:[C15H22]+ UHFFFAOYSA ZCIAZFSKBUFPBI 783.5490525270569 79.0215_146.9;79.054_193.9;81.0696_323.2;83.0869_323.2;91.0547_734.6;93.0695_323.2;95.0855_293.8;105.0693_470.1;107.086_208.6;109.102_199.8;111.0806_675.8;117.0685_258.6;119.0877_138.1;121.1007_352.6;123.0804_117.5;131.0856_293.8;133.1011_249.8;135.1169_185.1;145.1013_617.0;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 25 59 623 623_CNP0206036 0.8994139931337485 0.6988498001073651 InChI=1S/C15H22O/c1-11(2)9-15(16)10-13(4)14-7-5-12(3)6-8-14/h5,9H,6-8,10H2,1-4H3 1244.0;960.0;796.0;696.0;1244.0;712.0;612.0;1291.0;1455.0;796.0;1355.0;696.0;896.0;348.0;1060.0;1539.0;796.0;348.0;843.0;712.0;743.0;1539.0;348.0 2 79.0215:C([C])([C][C]=O)=[C];79.054:[C]1[C]=[C][C][C][C]1;81.0696:[C][C]=C([C])[C][C];83.0869:[C][C]=C([C])[C][C];91.0547:[C]([C]=[C][C])[C]=[C][C];93.0695:[C]1[C]=C([C])[C][C][C]1;95.0855:[C]1[C]=C([C])[C][C][C]1;105.0693:[C]1[C]=[C][C][C]C1=[C][C];107.086:[C]1[C]=[C][C][C]C1=[C][C];109.102:[C]1[C]=[C][C][C]C1=[C][C];111.0806:[C]([C])=[C]C([C][C][C])=O;119.0877:[C]1[C]=[C][C][C]C1=C([C])[C];121.1007:[C]1[C]=C([C])[C][C]C1=[C][C];123.0804:C([C])([C])=[C]C([C][C][C])=O;133.1011:C([C])([C])=[C][C][C]C([C])=[C][C];135.1169:[C]1[C]=C([C])[C][C]C1=C([C])[C];145.1013:[C]1[C]=C([C])[C][C]C1=C([C])[C][C];159.117:[C]1[C]=C([C])[C][C]C1=C([C])[C][C][C];161.1318:[C]1[C]=C([C])[C][C]C1=C([C])[C][C][C];163.1127:[C]1[C]=C([C])[C][C]C1=C([C])[C][C]=O;173.132:[C]([C]=[C][C])[C]=C([C])[C][C][C]=C([C])[C];201.163:[C]1[C]=C([C])[C][C]C1=C([C])[C][C][C]=C([C])[C];202.1665:[C]1[C]=C([C])[C][C]C1=C([C])[C][C][C]=C([C])[C] 218.167065324 CNP0076763 C15H22O 79.0215:[C5H5O-2H]+;79.054:[C6H7]+;81.0696:[C6H10-H]+;83.0869:[C6H10]+H+;91.0547:[C7H9-2H]+;93.0695:[C7H10-H]+;95.0855:[C7H10]+H+;105.0693:[C8H10-H]+;107.086:[C8H10]+H+;109.102:[C8H10+2H]+H+;111.0806:[C7H9O+H]+H+;119.0877:[C9H12-H]+;121.1007:[C9H13]+;123.0804:[C8H12O-H]+;133.1011:[C10H14-H]+;135.1169:[C10H15]+;145.1013:[C11H15-2H]+;159.117:[C12H16-H]+;161.1318:[C12H16]+H+;163.1127:[C11H15O]+;173.132:[C13H18-H]+;201.163:[C15H22-H]+;202.1665:[C15H22]+ UHFFFAOYSA QEAHSEZXAQIWSW 782.8083474294759 79.0215_146.9;79.054_193.9;81.0696_323.2;83.0869_323.2;91.0547_734.6;93.0695_323.2;95.0855_293.8;105.0693_470.1;107.086_208.6;109.102_199.8;111.0806_675.8;119.0877_138.1;121.1007_352.6;123.0804_117.5;133.1011_249.8;135.1169_185.1;145.1013_617.0;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 23 59 623 623_CNP0076763 0.8160189250685823 0.6971563554983875 InChI=1S/C15H22O/c1-13(2)6-4-7-14(3)8-5-11(10-16)12-9-15(12,13)14/h5,10,12H,4,6-9H2,1-3H3 1756.0;1492.0;1392.0;796.0;1856.0;1592.0;1392.0;1244.0;1044.0;1144.0;1392.0;1492.0;1244.0;1044.0;1144.0;1392.0;1639.0;1244.0;1044.0;1044.0;1244.0;1244.0;1044.0;696.0;796.0;843.0;743.0 2 79.0215:[C]([C]=O)[C]1[C][C]1;79.054:[C]1[C][C]1[C]([C])[C];81.0696:[C]1[C][C]1[C]([C])[C];83.0869:[C]([C][C])[C]([C])[C];91.0547:[C]([C])[C]([C])[C]1[C][C]1;93.0695:[C]1[C][C]1C([C])([C])[C];95.0855:[C]1[C][C]1C([C])([C])[C];103.0529:[C]1[C]=[C][C]2[C][C]2[C]1[C];105.0693:[C]1[C]=[C][C]2[C][C]2[C]1[C];107.086:[C]1[C]=[C][C]2[C][C]2[C]1[C];109.102:[C]([C])C([C])([C])[C]([C])[C];111.0806:[C]([C]=[C][C]=O)[C]([C])[C];117.0685:[C]1[C]=[C][C]2[C][C]2C1([C])[C];119.0877:[C]1[C]=[C][C]2[C][C]2C1([C])[C];121.1007:[C]1[C]=[C][C]2[C][C]2C1([C])[C];123.0804:[C]([C])[C]([C])[C][C]=[C][C]=O;130.0752:[C]1[C]=C([C])[C]2[C][C]2C1([C])[C];131.0856:[C]([C])C1([C])[C][C]=[C][C]2[C][C]21;133.1011:[C]([C])C1([C])[C][C]=[C][C]2[C][C]21;135.1169:[C]1[C][C][C]([C])C2([C][C]2)[C]1[C];145.1013:[C]1[C]=[C][C]2[C]C2([C]([C])[C])[C]1[C];159.117:[C]1[C]=[C][C]2[C]C2(C([C])([C])[C])[C]1[C];161.1318:[C]1[C]=[C][C]2[C]C2(C([C])([C])[C])[C]1[C];163.1127:[C]([C])C1([C])[C][C]=C([C]=O)[C]2[C][C]21;173.132:[C]1[C][C]C2([C])[C][C]=[C][C]3[C]C32[C]1[C];201.163:[C]1[C][C]C2([C])[C][C]=C([C])[C]3[C]C32C1([C])[C];202.1665:[C]1[C][C]C2([C])[C][C]=C([C])[C]3[C]C32C1([C])[C] 218.167065324 CNP0261748 C15H22O 79.0215:[C5H4O-H]+;79.054:[C6H8-H]+;81.0696:[C6H9]+;83.0869:[C6H12-H]+;91.0547:[C7H9-2H]+;93.0695:[C7H11-2H]+;95.0855:[C7H11]+;103.0529:[C8H9-2H]+;105.0693:[C8H9]+;107.086:[C8H9+H]+H+;109.102:[C8H13]+;111.0806:[C7H9O+H]+H+;117.0685:[C9H11-2H]+;119.0877:[C9H11]+;121.1007:[C9H11+H]+H+;123.0804:[C8H11O]+;130.0752:[C10H12-2H]+;131.0856:[C10H13-2H]+;133.1011:[C10H13]+;135.1169:[C10H15]+;145.1013:[C11H15-2H]+;159.117:[C12H17-2H]+;161.1318:[C12H17]+;163.1127:[C11H14O]+H+;173.132:[C13H18-H]+;201.163:[C15H22-H]+;202.1665:[C15H22]+ UHFFFAOYSA CLNRASCYJGCDIN 780.9114554569613 79.0215_146.9;79.054_193.9;81.0696_323.2;83.0869_323.2;91.0547_734.6;93.0695_323.2;95.0855_293.8;103.0529_155.7;105.0693_470.1;107.086_208.6;109.102_199.8;111.0806_675.8;117.0685_258.6;119.0877_138.1;121.1007_352.6;123.0804_117.5;130.0752_135.2;131.0856_293.8;133.1011_249.8;135.1169_185.1;145.1013_617.0;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 27 59 623 623_CNP0261748 0.9615202493423003 0.6971202743637184 InChI=1S/C15H22O/c1-9(2)12-6-5-10(3)13-8-15(16)11(4)7-14(12)13/h7,9,12-14H,3,5-6,8H2,1-2,4H3 1592.0;1492.0;1392.0;796.0;1244.0;1044.0;1044.0;1244.0;1044.0;796.0;1492.0;1539.0;1244.0;1044.0;1144.0;1639.0;1244.0;1044.0;796.0;1244.0;1091.0;1044.0;696.0;1244.0;843.0;743.0 2 79.0215:[C](=[C])[C][C][C]=O;79.054:[C]([C])=[C][C][C][C];81.0696:[C][C]C(=[C])[C][C];83.0869:[C]([C])[C][C]([C])[C];91.0547:[C]1[C]C(=[C])[C][C][C]1;93.0695:[C]1[C]C(=[C])[C][C][C]1;95.0855:[C]([C][C]=[C])[C][C][C];105.0693:[C]1[C]C(=[C])[C]([C])[C][C]1;107.086:[C]1[C]C(=[C])[C]([C])[C][C]1;109.102:[C]([C][C]=[C])[C][C]([C])[C];111.0806:[C][C]C(=[C])[C][C][C]=O;117.0685:[C](=[C])[C]1[C][C]C([C])=[C][C]1;119.0877:[C]1[C]C(=[C])[C][C][C]1[C][C];121.1007:[C]1[C]C(=[C])[C][C][C]1[C][C];123.0804:C1([C])=[C][C]([C])[C][C]C1=O;130.0752:C(=[C])([C])[C]1[C][C]C([C])=[C][C]1;131.0856:[C]1[C]C(=[C])[C][C]([C]=[C][C])[C]1;133.1011:[C]1[C]C(=[C])[C][C]([C]=[C][C])[C]1;135.1169:[C]1[C]C(=[C])[C][C][C]1[C]([C])[C];145.1013:[C]1[C]C(=[C])[C]([C])[C]([C]=[C][C])[C]1;159.117:[C]1[C]C(=[C])[C]2[C][C]C([C])=[C][C]2[C]1;161.1318:[C]1[C]C(=[C])[C][C]([C]=[C][C])[C]1[C][C];163.1127:[C][C]C(=[C])[C]1[C]C(C([C])=[C][C]1)=O;173.132:[C]1[C]C(=[C])[C]([C])[C]([C]=[C][C])[C]1[C][C];201.163:[C]1[C]C(=[C])[C]2[C][C]C([C])=[C][C]2[C]1[C]([C])[C];202.1665:[C]1[C]C(=[C])[C]2[C][C]C([C])=[C][C]2[C]1[C]([C])[C] 218.167065324 CNP0162376 C15H22O 79.0215:[C5H5O-2H]+;79.054:[C6H8-H]+;81.0696:[C6H9]+;83.0869:[C6H12-H]+;91.0547:[C7H9-2H]+;93.0695:[C7H9]+;95.0855:[C7H11]+;105.0693:[C8H11-2H]+;107.086:[C8H11]+;109.102:[C8H14-H]+;111.0806:[C7H9O+H]+H+;117.0685:[C9H10-H]+;119.0877:[C9H13-2H]+;121.1007:[C9H13]+;123.0804:[C8H9O+H]+H+;130.0752:[C10H12-2H]+;131.0856:[C10H13-2H]+;133.1011:[C10H13]+;135.1169:[C10H16-H]+;145.1013:[C11H15-2H]+;159.117:[C12H15]+;161.1318:[C12H17]+;163.1127:[C11H14O]+H+;173.132:[C13H19-2H]+;201.163:[C15H22-H]+;202.1665:[C15H22]+ UHFFFAOYSA QUTSKAAVYUOEQA 780.8710396002216 79.0215_146.9;79.054_193.9;81.0696_323.2;83.0869_323.2;91.0547_734.6;93.0695_323.2;95.0855_293.8;105.0693_470.1;107.086_208.6;109.102_199.8;111.0806_675.8;117.0685_258.6;119.0877_138.1;121.1007_352.6;123.0804_117.5;130.0752_135.2;131.0856_293.8;133.1011_249.8;135.1169_185.1;145.1013_617.0;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 26 59 623 623_CNP0162376 0.9119339588973834 0.6961831390306299 InChI=1S/C15H22O/c1-10-5-8-15(9-11(10)15)14(4)7-6-12(16)13(14,2)3/h11H,1,5-9H2,2-4H3 960.0;1060.0;1044.0;348.0;448.0;1244.0;1244.0;1244.0;1044.0;796.0;1144.0;1091.0;796.0;696.0;1244.0;1244.0;796.0;843.0;696.0;743.0;1244.0;796.0;696.0 2 79.054:[C]1[C][C][C]2[C][C]12;81.0696:[C]1[C][C][C]2[C][C]12;83.0869:[C]([C])([C])[C]([C])[C];93.0695:[C]1[C]C(=[C])[C]2[C][C]12;95.0855:[C]1[C]C(=[C])[C]2[C][C]12;103.0529:[C]1[C]C(=[C])[C]2[C]C12[C];105.0693:[C]1[C]C(=[C])[C]2[C]C12[C];107.086:[C]1[C]C(=[C])[C]2[C]C12[C];109.102:[C]1[C][C]C([C])([C])[C]1[C];111.0806:[C]1[C]C([C]([C])[C]1[C])=O;117.0685:[C]1[C]C(=[C])[C]2[C]C12[C][C];119.0877:[C]1[C]C(=[C])[C]2[C]C12[C][C];121.1007:[C]1[C]C(=[C])[C]2[C]C12[C][C];131.0856:[C]([C])[C]C12[C][C]C(=[C])[C]2[C]1;133.1011:[C]1[C]C(=[C])[C]2[C]C12[C]([C])[C];135.1169:[C]1[C]C(=[C])[C]2[C]C12[C]([C])[C];145.1013:[C]1[C]C(=[C])[C]2[C]C12[C]([C])[C][C];159.117:[C]1[C]C(=[C])[C]2[C]C12C([C])([C])[C][C];161.1318:[C]1[C]C(=[C])[C]2[C]C12[C]([C])[C]([C])[C];163.1127:[C]1[C]C(C([C])([C])C1([C])[C]2[C][C]2)=O;173.132:[C]([C])C([C])([C][C])C12[C][C]C(=[C])[C]2[C]1;201.163:[C]1[C][C]C([C])([C])C1([C])C23[C][C]C(=[C])[C]3[C]2;202.1665:[C]1[C][C]C([C])([C])C1([C])C23[C][C]C(=[C])[C]3[C]2 218.167065324 CNP0150152 C15H22O 79.054:[C6H7]+;81.0696:[C6H7+H]+H+;83.0869:[C6H11]+;93.0695:[C7H9]+;95.0855:[C7H9+H]+H+;103.0529:[C8H9-2H]+;105.0693:[C8H9]+;107.086:[C8H9+H]+H+;109.102:[C8H13]+;111.0806:[C7H10O]+H+;117.0685:[C9H11-2H]+;119.0877:[C9H12-H]+;121.1007:[C9H12]+H+;131.0856:[C10H13-2H]+;133.1011:[C10H14-H]+;135.1169:[C10H14]+H+;145.1013:[C11H15-2H]+;159.117:[C12H17-2H]+;161.1318:[C12H18-H]+;163.1127:[C11H16O-H]+;173.132:[C13H19-2H]+;201.163:[C15H22-H]+;202.1665:[C15H22]+ UHFFFAOYSA BSSOGAHRTAIVJR 779.8213185281113 79.054_193.9;81.0696_323.2;83.0869_323.2;93.0695_323.2;95.0855_293.8;103.0529_155.7;105.0693_470.1;107.086_208.6;109.102_199.8;111.0806_675.8;117.0685_258.6;119.0877_138.1;121.1007_352.6;131.0856_293.8;133.1011_249.8;135.1169_185.1;145.1013_617.0;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 23 59 623 623_CNP0150152 0.8053179172377013 0.6956066476478909 InChI=1S/C15H22O/c1-5-11-14(16)8-13-10(4)6-7-12(9(2)3)15(11)13/h5,9,12-13,15H,4,6-8H2,1-3H3 1408.0;1044.0;796.0;1244.0;1044.0;1044.0;1244.0;1044.0;796.0;1144.0;1539.0;1244.0;1044.0;1144.0;1639.0;1244.0;1044.0;796.0;1244.0;1091.0;1044.0;696.0;1244.0;843.0;743.0 2 79.0215:[C]1[C]C([C][C]1)=O;81.0696:[C][C]C(=[C])[C][C];83.0869:[C]([C])[C][C]([C])[C];91.0547:[C]1[C]C(=[C])[C][C][C]1;93.0695:[C]1[C]C(=[C])[C][C][C]1;95.0855:[C]([C][C]=[C])[C][C][C];105.0693:[C]1[C]C(=[C])[C]([C])[C][C]1;107.086:[C]1[C]C(=[C])[C]([C])[C][C]1;109.102:[C]([C][C]=[C])[C][C]([C])[C];111.0806:[C][C]C(=[C])[C][C][C]=O;117.0685:[C]([C])=C1[C][C][C]([C]=[C])[C]1;119.0877:[C]1[C]C(=[C])[C][C][C]1[C][C];121.1007:[C]1[C]C(=[C])[C][C][C]1[C][C];123.0804:[C]([C])=C1C([C][C][C]1[C])=O;130.0752:[C]([C])=C1[C][C][C](C(=[C])[C])[C]1;131.0856:[C]([C])=[C][C]1[C][C][C]C(=[C])[C]1;133.1011:[C]([C])=[C][C]1[C][C][C]C(=[C])[C]1;135.1169:[C]1[C]C(=[C])[C][C][C]1[C]([C])[C];145.1013:[C]([C])=[C][C]1[C][C][C]C(=[C])[C]1[C];159.117:[C]([C])=C1[C][C][C]2C(=[C])[C][C][C][C]12;161.1318:[C]1[C]C(=[C])[C][C]([C]=[C])[C]1[C]([C])[C];163.1127:[C]([C])=C1C([C][C](C(=[C])[C][C])[C]1)=O;173.132:[C]1[C]C(=[C])[C]([C])[C]([C]=[C])[C]1[C]([C])[C];201.163:[C]([C])=C1[C][C][C]2C(=[C])[C][C][C]([C]([C])[C])[C]12;202.1665:[C]([C])=C1[C][C][C]2C(=[C])[C][C][C]([C]([C])[C])[C]12 218.167065324 CNP0205010 C15H22O 79.0215:[C5H4O-H]+;81.0696:[C6H9]+;83.0869:[C6H12-H]+;91.0547:[C7H9-2H]+;93.0695:[C7H9]+;95.0855:[C7H11]+;105.0693:[C8H11-2H]+;107.086:[C8H11]+;109.102:[C8H14-H]+;111.0806:[C7H9O+H]+H+;117.0685:[C9H10-H]+;119.0877:[C9H13-2H]+;121.1007:[C9H13]+;123.0804:[C8H9O+H]+H+;130.0752:[C10H12-2H]+;131.0856:[C10H13-2H]+;133.1011:[C10H13]+;135.1169:[C10H16-H]+;145.1013:[C11H15-2H]+;159.117:[C12H15]+;161.1318:[C12H17]+;163.1127:[C11H14O]+H+;173.132:[C13H19-2H]+;201.163:[C15H22-H]+;202.1665:[C15H22]+ UHFFFAOYSA PXEXQPYJEJLXLA 779.1755685163637 79.0215_146.9;81.0696_323.2;83.0869_323.2;91.0547_734.6;93.0695_323.2;95.0855_293.8;105.0693_470.1;107.086_208.6;109.102_199.8;111.0806_675.8;117.0685_258.6;119.0877_138.1;121.1007_352.6;123.0804_117.5;130.0752_135.2;131.0856_293.8;133.1011_249.8;135.1169_185.1;145.1013_617.0;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 25 59 623 623_CNP0205010 0.8522243723902451 0.6954380488831025 InChI=1S/C15H22O/c1-9(2)13-8-15(16)11(4)12-6-5-10(3)7-14(12)13/h7,9,13-14H,5-6,8H2,1-4H3 1492.0;1308.0;1044.0;1144.0;1492.0;960.0;1060.0;1244.0;1044.0;1044.0;1144.0;1308.0;796.0;696.0;1144.0;1639.0;1244.0;1044.0;1144.0;1244.0;1091.0;1044.0;696.0;1244.0;843.0;743.0 2 79.0215:C([C])(=[C][C])[C]=O;79.054:[C]1[C][C]=[C][C][C]1;81.0696:[C][C]C([C])=[C][C];83.0869:[C][C]C([C])=[C][C];91.0547:[C]([C])=[C][C][C]=[C][C];93.0695:[C]1[C]C([C])=[C][C][C]1;95.0855:[C]1[C]C([C])=[C][C][C]1;103.0529:[C]1[C][C]=[C][C]C1=[C][C];105.0693:[C]1[C][C]=[C][C]C1=[C][C];107.086:[C]([C]C([C])=[C])[C]=[C][C];109.102:[C]([C]C([C])=[C])[C]=[C][C];111.0806:[C]([C])[C][C]C([C][C])=O;119.0877:[C]1[C]C([C])=[C][C]C1=[C][C];121.1007:[C]1[C]C([C])=[C][C]C1=[C][C];123.0804:C1([C])=C([C])[C][C][C]C1=O;130.0752:[C]1[C]C([C])=[C][C]C1=C([C])[C];131.0856:[C]1[C]C([C])=[C][C](C1=[C][C])[C];133.1011:[C]1[C]C([C])=[C][C](C1=[C][C])[C];135.1169:[C]1[C]C([C])=[C][C](C1=[C][C])[C];145.1013:[C]1[C]C([C])=[C][C](C1=[C][C])[C][C];159.117:[C]1[C]C([C])=[C][C]2C1=C([C])[C][C][C]2;161.1318:[C]1[C]C([C])=[C][C](C1=[C][C])[C][C][C];163.1127:[C]1[C]C([C])=[C][C]C1=C([C])C([C])=O;173.132:[C]1[C]C([C])=[C][C](C1=[C][C])[C]([C])[C][C];201.163:[C]1[C]C([C])=[C][C]2C1=C([C])[C][C][C]2[C]([C])[C];202.1665:[C]1[C]C([C])=[C][C]2C1=C([C])[C][C][C]2[C]([C])[C] 218.167065324 CNP0201155 C15H22O 79.0215:[C5H4O-H]+;79.054:[C6H6]+H+;81.0696:[C6H9]+;83.0869:[C6H9+H]+H+;91.0547:[C7H8-H]+;93.0695:[C7H9]+;95.0855:[C7H9+H]+H+;103.0529:[C8H9-2H]+;105.0693:[C8H9]+;107.086:[C8H11]+;109.102:[C8H11+H]+H+;111.0806:[C7H10O]+H+;119.0877:[C9H12-H]+;121.1007:[C9H12]+H+;123.0804:[C8H9O+H]+H+;130.0752:[C10H12-2H]+;131.0856:[C10H13-2H]+;133.1011:[C10H13]+;135.1169:[C10H13+H]+H+;145.1013:[C11H15-2H]+;159.117:[C12H15]+;161.1318:[C12H17]+;163.1127:[C11H14O]+H+;173.132:[C13H19-2H]+;201.163:[C15H22-H]+;202.1665:[C15H22]+ UHFFFAOYSA VFACPFXGWGDKEY 778.9867146017993 79.0215_146.9;79.054_193.9;81.0696_323.2;83.0869_323.2;91.0547_734.6;93.0695_323.2;95.0855_293.8;103.0529_155.7;105.0693_470.1;107.086_208.6;109.102_199.8;111.0806_675.8;119.0877_138.1;121.1007_352.6;123.0804_117.5;130.0752_135.2;131.0856_293.8;133.1011_249.8;135.1169_185.1;145.1013_617.0;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 26 59 623 623_CNP0201155 0.8693227571212697 0.694584537642682 InChI=1S/C15H22O/c1-11(2)13-7-9-15(3)8-6-12(10-16)4-5-14(13)15/h6,10-11H,4-5,7-9H2,1-3H3 2120.0;1044.0;1044.0;960.0;1244.0;1044.0;1144.0;1244.0;1044.0;1044.0;1144.0;1903.0;1244.0;796.0;1044.0;1903.0;1244.0;796.0;796.0;1091.0;1044.0;896.0;796.0;843.0;743.0 2 79.0215:[C]([C][C][C]=O)[C];79.054:[C]1[C][C]=[C][C]1[C];81.0696:[C]([C])([C])C([C])=[C];83.0869:[C][C][C][C]([C])[C];91.0547:[C]1[C][C]=C([C])[C]1[C];93.0695:[C]1[C][C]=C([C])[C]1[C];95.0855:[C]1[C][C]=C([C])[C]1[C];105.0693:[C]1[C]C([C][C])=[C][C]1[C];107.086:[C]1[C]C([C][C])=[C][C]1[C];109.102:[C]([C])[C]=C([C])[C]([C])[C];111.0806:[C]([C]=[C][C]=O)[C]([C])[C];117.0685:[C]1[C]C(=[C][C][C]([C])[C]1)[C];119.0877:[C]1[C]C([C][C])=C([C])[C]1[C];121.1007:[C]1[C]C([C]([C])[C])=[C][C]1[C];123.0804:[C]([C]=C([C])[C]=O)[C]([C])[C];131.0856:[C]1[C]C(=[C][C]C([C])([C])[C]1)[C];133.1011:[C]([C])C1=C([C][C][C]1[C])[C][C];135.1169:[C]1[C]C([C]([C])[C])=C([C])[C]1[C];145.1013:[C]1[C][C]=[C][C]C2([C])[C][C][C]=C12;159.117:[C]1[C]C(=[C][C]C2([C])[C][C][C]=C12)[C];161.1318:[C]1[C][C]=[C][C][C]([C])C1=[C][C]([C])[C];163.1127:[C]1[C]C(=[C][C][C]2[C][C][C]=C12)[C]=O;173.132:[C]1[C][C]=[C][C]C2([C])[C][C]C([C][C])=C12;201.163:[C]1[C]C(=[C][C]C2([C])[C][C]C([C]([C])[C])=C12)[C];202.1665:[C]1[C]C(=[C][C]C2([C])[C][C]C([C]([C])[C])=C12)[C] 218.167065324 CNP0218120 C15H22O 79.0215:[C5H5O-2H]+;79.054:[C6H7]+;81.0696:[C6H9]+;83.0869:[C6H11]+;91.0547:[C7H9-2H]+;93.0695:[C7H9]+;95.0855:[C7H9+H]+H+;105.0693:[C8H11-2H]+;107.086:[C8H11]+;109.102:[C8H13]+;111.0806:[C7H9O+H]+H+;117.0685:[C9H11-2H]+;119.0877:[C9H13-2H]+;121.1007:[C9H14-H]+;123.0804:[C8H11O]+;131.0856:[C10H13-2H]+;133.1011:[C10H15-2H]+;135.1169:[C10H16-H]+;145.1013:[C11H14-H]+;159.117:[C12H15]+;161.1318:[C12H17]+;163.1127:[C11H12O+2H]+H+;173.132:[C13H18-H]+;201.163:[C15H22-H]+;202.1665:[C15H22]+ UHFFFAOYSA DUKANLAALCEHLW 778.0306640691623 79.0215_146.9;79.054_193.9;81.0696_323.2;83.0869_323.2;91.0547_734.6;93.0695_323.2;95.0855_293.8;105.0693_470.1;107.086_208.6;109.102_199.8;111.0806_675.8;117.0685_258.6;119.0877_138.1;121.1007_352.6;123.0804_117.5;131.0856_293.8;133.1011_249.8;135.1169_185.1;145.1013_617.0;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 25 59 623 623_CNP0218120 0.8696445558392881 0.6943948901801534 InChI=1S/C15H22O/c1-9(2)12-6-5-10(3)13-8-15(16)11(4)7-14(12)13/h5,7,9,12-14H,6,8H2,1-4H3 1592.0;1492.0;1392.0;960.0;1244.0;1044.0;1044.0;1244.0;1044.0;796.0;1492.0;1903.0;1244.0;1044.0;1144.0;1639.0;1244.0;1044.0;796.0;1244.0;1091.0;1044.0;696.0;1244.0;843.0;743.0 2 79.0215:C([C])(=[C][C])[C]=O;79.054:[C]([C])=[C][C][C][C];81.0696:[C][C]=C([C])[C][C];83.0869:[C]([C])[C][C]([C])[C];91.0547:[C]1[C]=C([C])[C][C][C]1;93.0695:[C]1[C]=C([C])[C][C][C]1;95.0855:[C]([C]=[C][C])[C][C][C];105.0693:[C]1[C]=C([C])[C]([C])[C][C]1;107.086:[C]1[C]=C([C])[C]([C])[C][C]1;109.102:[C]([C]=[C][C])[C][C]([C])[C];111.0806:[C][C]=C([C])[C][C][C]=O;117.0685:[C]([C])[C]1[C][C]C([C])=[C][C]1;119.0877:[C]1[C]=C([C])[C][C][C]1[C][C];121.1007:[C]1[C]=C([C])[C][C][C]1[C][C];123.0804:C1([C])=[C][C]([C])[C][C]C1=O;130.0752:C([C])(=[C])[C]1[C][C]C([C])=[C][C]1;131.0856:[C]1[C]=C([C])[C][C]([C]=[C][C])[C]1;133.1011:[C]1[C]=C([C])[C][C]([C]=[C][C])[C]1;135.1169:[C]1[C]=C([C])[C][C][C]1[C]([C])[C];145.1013:[C]1[C]=C([C])[C]([C])[C]([C]=[C][C])[C]1;159.117:[C]1[C]=C([C])[C]2[C][C]C([C])=[C][C]2[C]1;161.1318:[C]1[C]=C([C])[C][C]([C]=[C][C])[C]1[C][C];163.1127:[C][C]=C([C])[C]1[C]C(C([C])=[C][C]1)=O;173.132:[C]1[C]=C([C])[C]([C])[C]([C]=[C][C])[C]1[C][C];201.163:[C]1[C]=C([C])[C]2[C][C]C([C])=[C][C]2[C]1[C]([C])[C];202.1665:[C]1[C]=C([C])[C]2[C][C]C([C])=[C][C]2[C]1[C]([C])[C] 218.167065324 CNP0165323 C15H22O 79.0215:[C5H5O-2H]+;79.054:[C6H8-H]+;81.0696:[C6H9]+;83.0869:[C6H11]+;91.0547:[C7H9-2H]+;93.0695:[C7H9]+;95.0855:[C7H11]+;105.0693:[C8H11-2H]+;107.086:[C8H11]+;109.102:[C8H14-H]+;111.0806:[C7H9O+H]+H+;117.0685:[C9H11-2H]+;119.0877:[C9H13-2H]+;121.1007:[C9H13]+;123.0804:[C8H9O+H]+H+;130.0752:[C10H12-2H]+;131.0856:[C10H13-2H]+;133.1011:[C10H13]+;135.1169:[C10H16-H]+;145.1013:[C11H15-2H]+;159.117:[C12H15]+;161.1318:[C12H17]+;163.1127:[C11H14O]+H+;173.132:[C13H19-2H]+;201.163:[C15H22-H]+;202.1665:[C15H22]+ UHFFFAOYSA LMILVXQXGKTFSZ 777.8182327044922 79.0215_146.9;79.054_193.9;81.0696_323.2;83.0869_323.2;91.0547_734.6;93.0695_323.2;95.0855_293.8;105.0693_470.1;107.086_208.6;109.102_199.8;111.0806_675.8;117.0685_258.6;119.0877_138.1;121.1007_352.6;123.0804_117.5;130.0752_135.2;131.0856_293.8;133.1011_249.8;135.1169_185.1;145.1013_617.0;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 26 59 623 623_CNP0165323 0.9043871195866827 0.6942599613728532 InChI=1S/C15H22O/c1-11(2)13-7-8-15(9-13)12(3)5-4-6-14(15)10-16/h6,10,12-13H,1,4-5,7-9H2,2-3H3 1856.0;1244.0;796.0;696.0;1244.0;1044.0;796.0;1244.0;1244.0;1244.0;796.0;1044.0;696.0;696.0;696.0;796.0;1244.0;843.0;1044.0;743.0;696.0;1244.0;1044.0;796.0 2 79.0215:[C]([C]=O)[C]([C])[C];79.054:[C][C][C]([C])[C]=[C];81.0696:C(=[C])([C])[C]([C])[C];83.0869:C(=[C])([C])[C]([C])[C];91.0547:[C]1[C][C]([C][C]1)[C]=[C];93.0695:[C]1[C][C]([C][C]1)[C]=[C];95.0855:[C][C][C]([C])C(=[C])[C];105.0693:[C]1[C][C]=[C][C]([C])[C]1[C];107.086:[C]1[C][C]([C][C]1)C(=[C])[C];109.102:[C]1[C][C]([C][C]1)C(=[C])[C];111.0806:[C]([C][C]=[C][C]=O)[C][C];119.0877:[C]1[C][C]([C][C]1[C][C])[C]=[C];121.1007:[C]1[C][C]([C][C]1[C][C])[C]=[C];123.0804:[C]1[C][C]=C([C]=O)[C][C]1[C];131.0856:[C]1[C][C]([C][C]1[C]=[C])C(=[C])[C];133.1011:[C]1[C][C]([C][C]1[C]=[C])C(=[C])[C];135.1169:[C]1[C][C]([C][C]1[C][C])C(=[C])[C];145.1013:[C]([C])=[C][C]1[C][C][C]([C]1)C(=[C])[C];159.117:[C]1[C][C]([C]C1([C][C])[C]=[C])C(=[C])[C];161.1318:[C]1[C][C]([C]C1([C][C])[C]=[C])C(=[C])[C];163.1127:[C]1[C][C]([C][C]1C(=[C])[C]=O)C(=[C])[C];173.132:[C]1[C][C]=[C]C2([C][C][C]([C]2)[C]=[C])[C]1[C];201.163:[C]1[C][C]=C([C])C2([C][C][C]([C]2)C(=[C])[C])[C]1[C];202.1665:[C]1[C][C]=C([C])C2([C][C][C]([C]2)C(=[C])[C])[C]1[C] 218.167065324 CNP0212624 C15H22O 79.0215:[C5H5O-2H]+;79.054:[C6H9-2H]+;81.0696:[C6H10-H]+;83.0869:[C6H10]+H+;91.0547:[C7H9-2H]+;93.0695:[C7H9]+;95.0855:[C7H12-H]+;105.0693:[C8H11-2H]+;107.086:[C8H12-H]+;109.102:[C8H12]+H+;111.0806:[C7H10O]+H+;119.0877:[C9H13-2H]+;121.1007:[C9H13]+;123.0804:[C8H10O]+H+;131.0856:[C10H13-2H]+;133.1011:[C10H13]+;135.1169:[C10H16-H]+;145.1013:[C11H15-2H]+;159.117:[C12H17-2H]+;161.1318:[C12H17]+;163.1127:[C11H14O]+H+;173.132:[C13H18-H]+;201.163:[C15H22-H]+;202.1665:[C15H22]+ UHFFFAOYSA LOZBWHZPFWMSGC 777.6670937950339 79.0215_146.9;79.054_193.9;81.0696_323.2;83.0869_323.2;91.0547_734.6;93.0695_323.2;95.0855_293.8;105.0693_470.1;107.086_208.6;109.102_199.8;111.0806_675.8;119.0877_138.1;121.1007_352.6;123.0804_117.5;131.0856_293.8;133.1011_249.8;135.1169_185.1;145.1013_617.0;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 24 59 623 623_CNP0212624 0.919075422050358 0.6941330709689734 InChI=1S/C15H22O/c1-10-6-5-7-11(10)13-12-8-9-15(13,4)16-14(12,2)3/h6-7,12-13H,5,8-9H2,1-4H3 348.0;448.0;1156.0;796.0;1256.0;696.0;1056.0;1768.0;808.0;1392.0;708.0;1404.0;1516.0;796.0;1044.0;1516.0;1392.0;820.0;1268.0;720.0;796.0;1868.0;1392.0;1492.0 2 79.054:[C]=1[C][C]=[C]C1[C];81.0696:[C]=1[C][C]=[C]C1[C];83.0869:[C]1[C][C][C][C]1[C];91.0547:[C]=1[C][C]=C(C1[C])[C];93.0695:[C]=1[C][C]=C(C1[C])[C];95.0855:[C]1[C][C][C]([C])[C]1[C];105.0693:[C]([C])=C(C([C])=[C])[C][C];107.086:[C]1[C][C][C]([C]=[C])[C]1[C];109.102:[C]([C][C][C]([C])[C])[C][C];111.0806:[C]1[C]C([C])([C])O[C]1[C];119.0877:[C]([C])=C(C([C])=[C])[C][C][C];121.1007:[C]1[C][C]([C][C]1[C])[C]([C])[C];123.0804:[C]1[C][C]2[C]C1([C])O[C]2[C];131.0856:[C]1[C][C][C]([C]C([C])=[C])[C]1[C];133.1011:[C]([C])=C(C([C])=[C])[C][C][C][C];135.1169:[C]([C])=C(C([C])=[C])[C][C][C][C];143.0856:[C]=1[C][C]=C([C]1)[C]2[C][C][C][C]2[C];145.1013:[C]=1[C][C]=C([C]1)[C]2[C][C][C][C]2[C];159.117:[C]=1[C][C]=C(C1[C])[C]2[C][C][C][C]2[C];161.1318:[C]=1[C][C]=C(C1[C])[C]2[C][C][C][C]2[C];163.1127:[C]1[C][C]2[C]([C]=[C])C1([C])OC2([C])[C];173.132:[C]=1[C][C]=C(C1[C])[C]([C][C]([C])[C])[C][C];201.163:[C]=1[C][C]=C(C1[C])[C]2[C]([C][C][C]2[C])[C]([C])[C];202.1665:[C]=1[C][C]=C(C1[C])[C]2[C]([C][C][C]2[C])[C]([C])[C] 218.167065324 CNP0409826 C15H22O 79.054:[C6H7]+;81.0696:[C6H7+H]+H+;83.0869:[C6H9+H]+H+;91.0547:[C7H8-H]+;93.0695:[C7H8]+H+;95.0855:[C7H9+H]+H+;105.0693:[C8H9]+;107.086:[C8H10]+H+;109.102:[C8H14-H]+;111.0806:[C7H11O]+;119.0877:[C9H11]+;121.1007:[C9H15-2H]+;123.0804:[C8H12O-H]+;131.0856:[C10H13-2H]+;133.1011:[C10H13]+;135.1169:[C10H13+H]+H+;143.0856:[C11H13-2H]+;145.1013:[C11H13]+;159.117:[C12H16-H]+;161.1318:[C12H16]+H+;163.1127:[C11H16O-H]+;173.132:[C13H18-H]+;201.163:[C15H22-H]+;202.1665:[C15H22]+ UHFFFAOYSA DQXNTIGIDAIKGR 777.524959008202 79.054_193.9;81.0696_323.2;83.0869_323.2;91.0547_734.6;93.0695_323.2;95.0855_293.8;105.0693_470.1;107.086_208.6;109.102_199.8;111.0806_675.8;119.0877_138.1;121.1007_352.6;123.0804_117.5;131.0856_293.8;133.1011_249.8;135.1169_185.1;143.0856_126.3;145.1013_617.0;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 24 59 623 623_CNP0409826 0.7850082614908155 0.6935607972835426 InChI=1S/C15H22O/c1-11(10-16)5-4-8-15(3)12(2)13-6-7-14(15)9-13/h5,10,13-14H,2,4,6-9H2,1,3H3 1244.0;1044.0;1144.0;1244.0;796.0;696.0;1160.0;1244.0;796.0;712.0;696.0;896.0;1144.0;1044.0;796.0;796.0;348.0;843.0;743.0;796.0;796.0;348.0 2 79.054:[C]([C])[C]([C])[C]=[C];81.0696:[C]([C])[C]([C])[C]=[C];83.0869:[C]([C])[C]([C])[C]=[C];91.0547:C1(=[C])[C][C][C][C]1[C];93.0695:[C]1[C][C]([C][C]1)[C]=[C];95.0855:[C]1[C][C]([C][C]1)[C]=[C];105.0693:[C]1[C][C]2[C][C]1[C]C2=[C];107.086:[C]1[C][C]2[C][C]1[C]C2=[C];109.102:[C]1[C][C]2[C][C]1[C]C2=[C];111.0806:[C]([C][C][C][C])=[C][C]=O;119.0877:[C]1[C][C]2[C][C]1[C]([C])C2=[C];121.1007:[C]1[C][C]2[C][C]1[C]([C])C2=[C];123.0804:[C]([C][C][C][C])=C([C])[C]=O;133.1011:[C]1[C][C]2[C][C]1[C]([C][C])C2=[C];135.1169:[C]1[C][C]2[C][C]1C([C])([C])C2=[C];145.1013:[C][C][C][C]1C(=[C])[C]2[C][C][C]1[C]2;159.117:[C]([C][C]C1([C])C(=[C])[C][C][C]1)=[C][C];161.1318:[C][C][C]C1([C])C(=[C])[C]2[C][C][C]1[C]2;163.1127:[C]([C][C]C([C])([C]=[C])[C])=C([C])[C]=O;173.132:[C]([C][C]C1([C])C(=[C])[C]2[C][C][C]1[C]2)=[C];201.163:[C]([C][C]C1([C])C(=[C])[C]2[C][C][C]1[C]2)=C([C])[C];202.1665:[C]([C][C]C1([C])C(=[C])[C]2[C][C][C]1[C]2)=C([C])[C] 218.167065324 CNP0297948 C15H22O 79.054:[C6H9-2H]+;81.0696:[C6H9]+;83.0869:[C6H9+H]+H+;91.0547:[C7H9-2H]+;93.0695:[C7H10-H]+;95.0855:[C7H10]+H+;105.0693:[C8H10-H]+;107.086:[C8H10]+H+;109.102:[C8H10+2H]+H+;111.0806:[C7H9O+H]+H+;119.0877:[C9H12-H]+;121.1007:[C9H13]+;123.0804:[C8H12O-H]+;133.1011:[C10H14-H]+;135.1169:[C10H15]+;145.1013:[C11H15-2H]+;159.117:[C12H17-2H]+;161.1318:[C12H18-H]+;163.1127:[C11H15O]+;173.132:[C13H18-H]+;201.163:[C15H22-H]+;202.1665:[C15H22]+ UHFFFAOYSA YFOIGZMLDYUPOI 776.8839334002665 79.054_193.9;81.0696_323.2;83.0869_323.2;91.0547_734.6;93.0695_323.2;95.0855_293.8;105.0693_470.1;107.086_208.6;109.102_199.8;111.0806_675.8;119.0877_138.1;121.1007_352.6;123.0804_117.5;133.1011_249.8;135.1169_185.1;145.1013_617.0;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 22 59 623 623_CNP0297948 0.854123201301706 0.6930870418194915 InChI=1S/C15H22O/c1-11-5-4-6-12(10-16)7-8-14-13(11)9-15(14,2)3/h6,10,13-14H,1,4-5,7-9H2,2-3H3 1044.0;796.0;696.0;1244.0;1044.0;796.0;1244.0;1244.0;1244.0;796.0;1044.0;696.0;696.0;696.0;796.0;1244.0;843.0;796.0;743.0;696.0;1244.0;1044.0;796.0 2 79.054:[C]([C][C]=[C])[C]=[C];81.0696:[C]1[C]C([C])([C])[C]1;83.0869:[C]1[C]C([C])([C])[C]1;91.0547:[C]([C][C]=[C][C])[C]=[C];93.0695:[C]([C][C]=[C][C])[C]=[C];95.0855:[C]1[C]C([C])([C])[C]1[C];105.0693:[C]([C][C]=[C][C][C])[C]=[C];107.086:[C](=[C])[C]1[C]C([C])([C])[C]1;109.102:[C](=[C])[C]1[C]C([C])([C])[C]1;111.0806:[C][C][C]=C([C][C])[C]=O;119.0877:C(=[C])([C])[C]1[C][C]([C])[C]1[C];121.1007:C(=[C])([C])[C]1[C]C([C])([C])[C]1;123.0804:[C]([C][C]=C([C])[C]=O)[C]=[C];131.0856:[C]1[C][C]=[C][C][C][C][C]C1=[C];133.1011:[C]1[C][C]=[C][C][C][C][C]C1=[C];135.1169:C(=[C])([C])[C]1[C]C([C])([C])[C]1[C];145.1013:[C]1[C][C]=[C][C][C][C][C]([C])C1=[C];159.117:[C]([C][C]=[C])[C]1[C]([C]C1([C])[C])[C]=[C];161.1318:[C]([C][C]=[C])[C]1[C]([C]C1([C])[C])[C]=[C];163.1127:[C]1[C][C]=C([C][C][C][C]C1=[C])[C]=O;173.132:[C]1[C][C]=[C][C][C][C]2[C]([C][C]2[C])C1=[C];201.163:[C]1[C][C]=C([C][C][C]2[C]([C]C2([C])[C])C1=[C])[C];202.1665:[C]1[C][C]=C([C][C][C]2[C]([C]C2([C])[C])C1=[C])[C] 218.167065324 CNP0231415 C15H22O 79.054:[C6H7]+;81.0696:[C6H10-H]+;83.0869:[C6H10]+H+;91.0547:[C7H9-2H]+;93.0695:[C7H9]+;95.0855:[C7H12-H]+;105.0693:[C8H11-2H]+;107.086:[C8H12-H]+;109.102:[C8H12]+H+;111.0806:[C7H10O]+H+;119.0877:[C9H13-2H]+;121.1007:[C9H14-H]+;123.0804:[C8H10O]+H+;131.0856:[C10H13-2H]+;133.1011:[C10H13]+;135.1169:[C10H16-H]+;145.1013:[C11H15-2H]+;159.117:[C12H17-2H]+;161.1318:[C12H17]+;163.1127:[C11H14O]+H+;173.132:[C13H18-H]+;201.163:[C15H22-H]+;202.1665:[C15H22]+ UHFFFAOYSA PDGJMGSNVOPQRK 776.3532618141223 79.054_193.9;81.0696_323.2;83.0869_323.2;91.0547_734.6;93.0695_323.2;95.0855_293.8;105.0693_470.1;107.086_208.6;109.102_199.8;111.0806_675.8;119.0877_138.1;121.1007_352.6;123.0804_117.5;131.0856_293.8;133.1011_249.8;135.1169_185.1;145.1013_617.0;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 23 59 623 623_CNP0231415 0.8870536068850836 0.692832913819801 InChI=1S/C15H22O/c1-9(2)12-6-5-10(3)13-8-15(16)11(4)7-14(12)13/h7,9,12,14H,5-6,8H2,1-4H3 1592.0;1592.0;1392.0;796.0;1244.0;1044.0;1144.0;1244.0;1044.0;1144.0;1492.0;1539.0;1244.0;1044.0;1308.0;1639.0;1244.0;1044.0;796.0;1244.0;1091.0;1044.0;696.0;1244.0;843.0;743.0 2 79.0215:[C]([C])=[C][C][C]=O;79.054:[C][C]C([C])=[C][C];81.0696:[C][C]C([C])=[C][C];83.0869:[C]([C])[C][C]([C])[C];91.0547:[C]1[C]C([C])=[C][C][C]1;93.0695:[C]1[C]C([C])=[C][C][C]1;95.0855:[C]1[C]C([C])=[C][C][C]1;105.0693:[C]1[C]C([C])=C([C])[C][C]1;107.086:[C]1[C]C([C])=C([C])[C][C]1;109.102:[C]1[C]C([C])=C([C])[C][C]1;111.0806:[C][C]C([C])=[C][C][C]=O;117.0685:[C]([C])=C1[C][C]C([C])=[C][C]1;119.0877:[C]1[C]C([C])=[C][C][C]1[C][C];121.1007:[C]1[C]C([C])=[C][C][C]1[C][C];123.0804:C([C])([C])=[C][C]C([C][C])=O;130.0752:C([C])([C])=C1[C][C]C([C])=[C][C]1;131.0856:[C]1[C]C([C])=[C][C]([C]=[C][C])[C]1;133.1011:[C]1[C]C([C])=[C][C]([C]=[C][C])[C]1;135.1169:[C]1[C]C([C])=[C][C][C]1[C]([C])[C];145.1013:[C]1[C]C([C])=C([C])[C]([C]=[C][C])[C]1;159.117:[C]1[C]C([C])=C2[C][C]C([C])=[C][C]2[C]1;161.1318:[C]1[C]C([C])=[C][C]([C]=[C][C])[C]1[C][C];163.1127:[C][C]C([C])=C1[C]C(C([C])=[C][C]1)=O;173.132:[C]1[C]C([C])=C([C])[C]([C]=[C][C])[C]1[C][C];201.163:[C]1[C]C([C])=C2[C][C]C([C])=[C][C]2[C]1[C]([C])[C];202.1665:[C]1[C]C([C])=C2[C][C]C([C])=[C][C]2[C]1[C]([C])[C] 218.167065324 CNP0125750 C15H22O 79.0215:[C5H5O-2H]+;79.054:[C6H9-2H]+;81.0696:[C6H9]+;83.0869:[C6H12-H]+;91.0547:[C7H9-2H]+;93.0695:[C7H9]+;95.0855:[C7H9+H]+H+;105.0693:[C8H11-2H]+;107.086:[C8H11]+;109.102:[C8H11+H]+H+;111.0806:[C7H9O+H]+H+;117.0685:[C9H10-H]+;119.0877:[C9H13-2H]+;121.1007:[C9H13]+;123.0804:[C8H10O]+H+;130.0752:[C10H12-2H]+;131.0856:[C10H13-2H]+;133.1011:[C10H13]+;135.1169:[C10H16-H]+;145.1013:[C11H15-2H]+;159.117:[C12H15]+;161.1318:[C12H17]+;163.1127:[C11H14O]+H+;173.132:[C13H19-2H]+;201.163:[C15H22-H]+;202.1665:[C15H22]+ UHFFFAOYSA IZZYGYDERUCSAO 776.0686033375188 79.0215_146.9;79.054_193.9;81.0696_323.2;83.0869_323.2;91.0547_734.6;93.0695_323.2;95.0855_293.8;105.0693_470.1;107.086_208.6;109.102_199.8;111.0806_675.8;117.0685_258.6;119.0877_138.1;121.1007_352.6;123.0804_117.5;130.0752_135.2;131.0856_293.8;133.1011_249.8;135.1169_185.1;145.1013_617.0;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 26 59 623 623_CNP0125750 0.8682094177953908 0.6927269134950541 InChI=1S/C15H22O/c1-10-6-5-7-11(2)14(16)9-13-12(8-10)15(13,3)4/h5,7-8,11-13H,6,9H2,1-4H3 1244.0;796.0;696.0;696.0;1244.0;1044.0;960.0;1244.0;1244.0;1244.0;796.0;796.0;696.0;796.0;696.0;1244.0;1244.0;843.0;796.0;743.0;960.0;1244.0;1044.0;796.0 2 79.0215:[C](=[C])[C]C([C])=O;79.054:[C]([C]=[C])C([C])=[C];81.0696:[C]([C]=[C])C([C])=[C];83.0869:[C]1([C])[C]C1([C])[C];91.0547:[C]=[C][C]1[C]C1([C])[C];93.0695:[C]=[C][C]1[C]C1([C])[C];95.0855:[C]1([C])[C]([C])C1([C])[C];105.0693:[C]=[C][C]1[C]([C])C1([C])[C];107.086:[C]([C])=[C][C]1[C]C1([C])[C];109.102:[C]([C])=[C][C]1[C]C1([C])[C];111.0806:[C][C]=[C][C]([C])C([C])=O;119.0877:[C]([C])=[C][C]1[C]([C])C1([C])[C];121.1007:C([C])([C])=[C][C]1[C]C1([C])[C];123.0804:[C]([C]=[C][C]([C])[C]=O)[C][C];131.0856:[C]([C]=[C])[C]=[C][C]1[C]C1([C])[C];133.1011:[C]([C]=[C])[C]=[C][C]1[C]C1([C])[C];135.1169:C([C])([C])=[C][C]1[C]([C])C1([C])[C];145.1013:[C]([C]=[C])[C]=[C][C]1[C]([C])C1([C])[C];159.117:[C]([C]=[C][C][C])[C]=[C][C]1[C]C1([C])[C];161.1318:[C]([C]=[C])C([C])=[C][C]1[C]([C])C1([C])[C];163.1127:[C](=[C])[C]([C])C([C][C]1[C]C1([C])[C])=O;173.132:[C]([C]=[C][C][C])[C]=[C][C]1[C]([C])C1([C])[C];201.163:[C]1[C]=[C][C]([C])[C][C][C]2[C]([C]=C1[C])C2([C])[C];202.1665:[C]1[C]=[C][C]([C])[C][C][C]2[C]([C]=C1[C])C2([C])[C] 218.167065324 CNP0430110 C15H22O 79.0215:[C5H5O-2H]+;79.054:[C6H8-H]+;81.0696:[C6H8]+H+;83.0869:[C6H10]+H+;91.0547:[C7H9-2H]+;93.0695:[C7H9]+;95.0855:[C7H11]+;105.0693:[C8H11-2H]+;107.086:[C8H12-H]+;109.102:[C8H12]+H+;111.0806:[C7H10O]+H+;119.0877:[C9H13-2H]+;121.1007:[C9H14-H]+;123.0804:[C8H11O]+;131.0856:[C10H13-2H]+;133.1011:[C10H13]+;135.1169:[C10H16-H]+;145.1013:[C11H15-2H]+;159.117:[C12H17-2H]+;161.1318:[C12H18-H]+;163.1127:[C11H16O-H]+;173.132:[C13H19-2H]+;201.163:[C15H22-H]+;202.1665:[C15H22]+ UHFFFAOYSA IVSYUUYCIXEKDQ 775.9498683260337 79.0215_146.9;79.054_193.9;81.0696_323.2;83.0869_323.2;91.0547_734.6;93.0695_323.2;95.0855_293.8;105.0693_470.1;107.086_208.6;109.102_199.8;111.0806_675.8;119.0877_138.1;121.1007_352.6;123.0804_117.5;131.0856_293.8;133.1011_249.8;135.1169_185.1;145.1013_617.0;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 24 59 623 623_CNP0430110 0.8279348700992403 0.6915347222676669 InChI=1S/C15H22O/c1-8(2)12-11(16)7-15(4)10-6-5-9(3)14(15)13(10)12/h5,8,10,12-14H,6-7H2,1-4H3 1492.0;1392.0;1392.0;1856.0;1392.0;1392.0;1244.0;1044.0;1144.0;1392.0;1392.0;1244.0;796.0;696.0;1144.0;1244.0;796.0;696.0;1244.0;1091.0;1044.0;696.0;1244.0;843.0;743.0 2 79.054:C([C])(=[C])[C][C][C];81.0696:C([C])(=[C])[C][C][C];83.0869:[C]([C])([C])[C][C][C];91.0547:[C]([C])[C]1[C][C][C]1[C];93.0695:C([C])(=[C])[C][C][C][C];95.0855:C([C])(=[C])[C][C]([C])[C];103.0529:[C]1[C]=[C][C]2[C][C]1[C]2[C];105.0693:[C]1[C]=[C][C]2[C][C]1[C]2[C];107.086:[C]1[C]=[C][C]2[C][C]1[C]2[C];109.102:[C][C]=C([C])[C][C]([C])[C];111.0806:[C]([C])([C])[C](C([C])=O)[C];117.0685:[C]1[C]=[C][C]2[C][C]1C2([C])[C];119.0877:[C]1[C]=C([C])[C]2[C][C]1[C]2[C];121.1007:[C]1[C]=C([C])[C]2[C][C]1[C]2[C];123.0804:C1([C]C2([C])[C][C]([C]1)[C]2)=O;131.0856:[C]1[C]=C([C])[C]2[C]([C]1[C]2[C])[C];133.1011:[C]1[C]=C([C])[C]2[C][C]1C2([C])[C];135.1169:[C]1[C]=C([C])[C]2[C][C]1C2([C])[C];145.1013:[C]1[C]=C([C])[C]2[C]([C]1C2([C])[C])[C];159.117:[C]1[C]=C([C])[C]2[C]3[C]1C2([C])[C][C][C]3;161.1318:[C]1[C]=C([C])[C]2[C]([C]1[C]2[C])[C][C][C];163.1127:[C]1[C]=C([C])[C]2[C][C]1C2([C])[C][C]=O;173.132:[C]1[C]=C([C])[C]2[C]([C]1C2([C])[C])[C][C][C];201.163:[C]1[C]=C([C])[C]2[C]3[C]1C2([C])[C][C][C]3[C]([C])[C];202.1665:[C]1[C]=C([C])[C]2[C]3[C]1C2([C])[C][C][C]3[C]([C])[C] 218.167065324 CNP0256802 C15H22O 79.054:[C6H8-H]+;81.0696:[C6H8]+H+;83.0869:[C6H10]+H+;91.0547:[C7H9-2H]+;93.0695:[C7H9]+;95.0855:[C7H10]+H+;103.0529:[C8H9-2H]+;105.0693:[C8H9]+;107.086:[C8H9+H]+H+;109.102:[C8H12]+H+;111.0806:[C7H11O]+;117.0685:[C9H11-2H]+;119.0877:[C9H12-H]+;121.1007:[C9H12]+H+;123.0804:[C8H9O+H]+H+;131.0856:[C10H13-2H]+;133.1011:[C10H14-H]+;135.1169:[C10H14]+H+;145.1013:[C11H15-2H]+;159.117:[C12H15]+;161.1318:[C12H17]+;163.1127:[C11H14O]+H+;173.132:[C13H19-2H]+;201.163:[C15H22-H]+;202.1665:[C15H22]+ UHFFFAOYSA IOBJKMHAQYCWSZ 774.6144494071364 79.054_193.9;81.0696_323.2;83.0869_323.2;91.0547_734.6;93.0695_323.2;95.0855_293.8;103.0529_155.7;105.0693_470.1;107.086_208.6;109.102_199.8;111.0806_675.8;117.0685_258.6;119.0877_138.1;121.1007_352.6;123.0804_117.5;131.0856_293.8;133.1011_249.8;135.1169_185.1;145.1013_617.0;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 25 59 623 623_CNP0256802 0.8785643542642995 0.6905864314355733 InChI=1S/C15H22O/c1-9(2)14-13(16)8-6-10(3)12-7-5-11(4)15(12)14/h10,12H,5-8H2,1-4H3 1244.0;796.0;696.0;1044.0;1244.0;1044.0;1244.0;1144.0;1244.0;1244.0;796.0;796.0;696.0;696.0;696.0;1244.0;1244.0;1044.0;843.0;796.0;743.0;1044.0;796.0;696.0 2 79.0215:[C]([C])=[C]C([C])=O;79.054:[C]1[C]C([C])=[C][C]1;81.0696:[C]1[C]C([C])=[C][C]1;83.0869:[C]([C])[C][C]([C])[C];91.0547:[C]1[C]C([C])=[C][C]1[C];93.0695:[C]1[C]C([C])=[C][C]1[C];95.0855:[C]1[C]C([C])=[C][C]1[C];105.0693:[C]1[C]C([C])=[C][C]1[C][C];107.086:[C]1[C]C([C])=[C][C]1[C][C];109.102:[C]1[C]C([C])=[C][C]1[C][C];111.0806:[C]([C])C([C]=C([C])[C])=O;117.0685:[C]1[C]C([C])=C([C]1)[C]=[C][C];119.0877:[C]1[C]C([C])=C([C]1)[C]=[C][C];121.1007:[C]1[C]C([C])=[C][C]1[C]([C])[C];123.0804:[C]([C][C][C])C([C]=[C][C])=O;133.1011:[C]1[C]C([C])=C([C]1)[C]=C([C])[C];135.1169:[C]1[C]C([C])=C([C]1)[C]=C([C])[C];145.1013:[C]1[C]C([C])=C([C]1[C][C])[C]=[C][C];159.117:[C]1[C]C([C])=C([C]1[C]([C])[C])[C]=[C][C];161.1318:[C]1[C]C([C])=C([C]1[C][C])[C]=C([C])[C];163.1127:[C]1[C]C([C])=C([C]1)C(=C([C])[C])[C]=O;173.132:[C]1[C]C([C])=C([C]1[C]([C])[C][C])[C]=[C][C];201.163:[C]1[C]C([C])=C2[C]1[C]([C])[C][C][C]C2=C([C])[C];202.1665:[C]1[C]C([C])=C2[C]1[C]([C])[C][C][C]C2=C([C])[C] 218.167065324 CNP0161569 C15H22O 79.0215:[C5H5O-2H]+;79.054:[C6H8-H]+;81.0696:[C6H8]+H+;83.0869:[C6H11]+;91.0547:[C7H9-2H]+;93.0695:[C7H9]+;95.0855:[C7H9+H]+H+;105.0693:[C8H11-2H]+;107.086:[C8H12-H]+;109.102:[C8H12]+H+;111.0806:[C7H10O]+H+;117.0685:[C9H11-2H]+;119.0877:[C9H11]+;121.1007:[C9H14-H]+;123.0804:[C8H11O]+;133.1011:[C10H14-H]+;135.1169:[C10H14]+H+;145.1013:[C11H15-2H]+;159.117:[C12H17-2H]+;161.1318:[C12H18-H]+;163.1127:[C11H14O]+H+;173.132:[C13H19-2H]+;201.163:[C15H22-H]+;202.1665:[C15H22]+ UHFFFAOYSA OONKKRRSPIDEBA 773.5522326346058 79.0215_146.9;79.054_193.9;81.0696_323.2;83.0869_323.2;91.0547_734.6;93.0695_323.2;95.0855_293.8;105.0693_470.1;107.086_208.6;109.102_199.8;111.0806_675.8;117.0685_258.6;119.0877_138.1;121.1007_352.6;123.0804_117.5;133.1011_249.8;135.1169_185.1;145.1013_617.0;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 24 59 623 623_CNP0161569 0.8389972318225322 0.6902677972110085 InChI=1S/C15H22O/c1-10-5-4-6-11-7-8-12-13(15(10,11)3)14(12,2)9-16/h6,9-10,12-13H,4-5,7-8H2,1-3H3 1244.0;1244.0;1044.0;1144.0;1244.0;1044.0;1144.0;1244.0;1244.0;1244.0;796.0;796.0;696.0;696.0;696.0;796.0;1244.0;843.0;796.0;743.0;1392.0;1244.0;1044.0;796.0 2 79.0215:[C]1([C])[C][C]1[C]=O;79.054:[C]([C])[C]1[C][C]1[C];81.0696:[C][C][C]=[C][C][C];83.0869:[C][C][C]=[C][C][C];91.0547:[C]1[C][C]=[C][C]([C])[C]1;93.0695:[C]1[C][C]=[C][C]([C])[C]1;95.0855:[C]1[C][C]=[C][C]([C])[C]1;105.0693:[C]1[C][C]=C([C])[C]([C])[C]1;107.086:[C]1[C][C]=[C][C]([C])[C]1[C];109.102:[C]1[C][C]=[C][C]([C])[C]1[C];111.0806:[C]([C])[C]1[C]C1([C])[C]=O;119.0877:[C]1[C][C]=C([C][C])[C]([C])[C]1;121.1007:[C]1[C][C]=C([C])[C]([C])[C]1[C];123.0804:[C]([C][C]=[C])[C][C]([C])[C]=O;131.0856:[C]1[C]C(=[C])[C]([C])[C]2[C]1[C]2[C];133.1011:[C]1[C]C(=[C])[C]([C])[C]2[C]1[C]2[C];135.1169:[C]1[C][C]=C([C][C])[C]([C])[C]1[C];145.1013:[C]1[C][C]=C2[C][C][C][C]C2([C])[C]1;159.117:[C]1[C]C(=[C])C([C])([C][C])[C]2[C]1[C]2[C];161.1318:[C]1[C][C]=C2[C][C][C][C]C2([C])[C]1[C];163.1127:[C]1[C]C(=[C])[C]([C])[C]2[C]1C2([C])[C]=O;173.132:[C]1[C][C]=C2[C][C][C]3[C]([C]3[C])C2([C])[C]1;201.163:[C]1[C][C]=C2[C][C][C]3[C](C3([C])[C])C2([C])[C]1[C];202.1665:[C]1[C][C]=C2[C][C][C]3[C](C3([C])[C])C2([C])[C]1[C] 218.167065324 CNP0124824 C15H22O 79.0215:[C5H5O-2H]+;79.054:[C6H9-2H]+;81.0696:[C6H9]+;83.0869:[C6H9+H]+H+;91.0547:[C7H9-2H]+;93.0695:[C7H9]+;95.0855:[C7H9+H]+H+;105.0693:[C8H11-2H]+;107.086:[C8H12-H]+;109.102:[C8H12]+H+;111.0806:[C7H10O]+H+;119.0877:[C9H13-2H]+;121.1007:[C9H14-H]+;123.0804:[C8H10O]+H+;131.0856:[C10H13-2H]+;133.1011:[C10H13]+;135.1169:[C10H16-H]+;145.1013:[C11H15-2H]+;159.117:[C12H17-2H]+;161.1318:[C12H18-H]+;163.1127:[C11H14O]+H+;173.132:[C13H18-H]+;201.163:[C15H22-H]+;202.1665:[C15H22]+ UHFFFAOYSA IQBWPZYQOFAABM 773.1953182722812 79.0215_146.9;79.054_193.9;81.0696_323.2;83.0869_323.2;91.0547_734.6;93.0695_323.2;95.0855_293.8;105.0693_470.1;107.086_208.6;109.102_199.8;111.0806_675.8;119.0877_138.1;121.1007_352.6;123.0804_117.5;131.0856_293.8;133.1011_249.8;135.1169_185.1;145.1013_617.0;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 24 59 623 623_CNP0124824 0.8743705524849559 0.6895916044987828 InChI=1S/C15H22O/c1-12-7-8-14(16)13(2)6-5-10-15(3,4)11-9-12/h5,9-10H,2,6-8,11H2,1,3-4H3 1244.0;1244.0;796.0;696.0;1244.0;1044.0;796.0;1244.0;1244.0;1244.0;796.0;796.0;696.0;696.0;696.0;1244.0;1244.0;843.0;796.0;743.0;696.0;1903.0;1244.0;796.0 2 79.0215:[C]([C][C]=[C])[C]=O;79.054:[C]([C]=[C])[C]([C])[C];81.0696:[C](=[C])C([C])([C])[C];83.0869:[C](=[C])C([C])([C])[C];91.0547:[C]([C]=[C][C][C])[C]=[C];93.0695:[C]([C]=[C][C][C])[C]=[C];95.0855:[C][C]=[C]C([C])([C])[C];105.0693:[C](=[C])C([C])([C])[C][C]=[C];107.086:[C]([C]=[C][C]([C])[C])[C]=[C];109.102:[C]([C]=[C][C]([C])[C])[C]=[C];111.0806:[C]([C]C([C])=[C][C])[C]=O;119.0877:[C][C]=[C]C([C])([C])[C][C]=[C];121.1007:[C](=[C])C([C])([C])[C][C]=[C][C];123.0804:[C]([C]C([C])=[C])C([C]=[C])=O;131.0856:[C]([C])C(=[C])[C][C][C]C([C])=[C];133.1011:[C][C][C]=[C][C]C([C])([C])[C]=[C];135.1169:[C](=[C])C([C])([C])[C][C]=C([C])[C];145.1013:[C]([C]=[C]C([C])([C])[C][C]=[C])[C]=[C];159.117:[C]([C]=[C]C([C])([C])[C][C]=[C][C])[C]=[C];161.1318:[C]([C]=[C]C([C])([C])[C][C]=[C][C])[C]=[C];163.1127:[C]([C]=[C])C(=[C])C([C][C]C([C])=[C])=O;173.132:[C]([C]=[C]C([C])([C])[C][C]=[C][C][C])[C]=[C];201.163:[C]1[C]=[C]C([C])([C])[C][C]=C([C])[C][C][C]C1=[C];202.1665:[C]1[C]=[C]C([C])([C])[C][C]=C([C])[C][C][C]C1=[C] 218.167065324 CNP0337357 C15H22O 79.0215:[C5H5O-2H]+;79.054:[C6H9-2H]+;81.0696:[C6H10-H]+;83.0869:[C6H10]+H+;91.0547:[C7H9-2H]+;93.0695:[C7H9]+;95.0855:[C7H12-H]+;105.0693:[C8H11-2H]+;107.086:[C8H12-H]+;109.102:[C8H12]+H+;111.0806:[C7H10O]+H+;119.0877:[C9H13-2H]+;121.1007:[C9H14-H]+;123.0804:[C8H10O]+H+;131.0856:[C10H13-2H]+;133.1011:[C10H15-2H]+;135.1169:[C10H16-H]+;145.1013:[C11H15-2H]+;159.117:[C12H17-2H]+;161.1318:[C12H18-H]+;163.1127:[C11H14O]+H+;173.132:[C13H19-2H]+;201.163:[C15H22-H]+;202.1665:[C15H22]+ UHFFFAOYSA ZZYRTNAABNHZCH 772.437888994173 79.0215_146.9;79.054_193.9;81.0696_323.2;83.0869_323.2;91.0547_734.6;93.0695_323.2;95.0855_293.8;105.0693_470.1;107.086_208.6;109.102_199.8;111.0806_675.8;119.0877_138.1;121.1007_352.6;123.0804_117.5;131.0856_293.8;133.1011_249.8;135.1169_185.1;145.1013_617.0;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 24 59 623 623_CNP0337357 0.8273309342476945 0.6894350958271065 InChI=1S/C15H22O/c1-12-5-4-8-14(2,3)15(12)9-6-13(11-16)7-10-15/h6,11H,1,4-5,7-10H2,2-3H3 1492.0;1044.0;1144.0;796.0;1539.0;1244.0;1044.0;1244.0;1044.0;1044.0;796.0;1244.0;1044.0;796.0;1508.0;1639.0;1244.0;1044.0;796.0;1244.0;1244.0;1044.0;696.0;796.0;843.0;743.0 2 79.0215:[C]([C]=[C][C]=O)[C];79.054:[C]1[C]=[C][C][C][C]1;81.0696:[C]1[C]=[C][C][C][C]1;83.0869:[C][C][C][C]([C])[C];91.0547:[C]1[C]=C([C][C][C]1)[C];93.0695:[C]([C][C][C][C])[C]=[C];95.0855:[C]([C][C][C][C])[C]=[C];103.0529:[C]1[C]=[C][C][C][C]1[C]=[C];105.0693:[C]1[C]=[C][C][C][C]1[C]=[C];107.086:[C]1[C][C][C]([C])[C]C1=[C];109.102:[C]([C][C][C]([C])[C])[C]=[C];117.0685:[C]1[C]=[C][C][C][C]1C(=[C])[C];119.0877:[C]1[C]=[C][C][C][C]1C(=[C])[C];121.1007:[C]1[C][C]C([C])([C])[C]C1=[C];123.0804:[C]1[C]=C([C][C][C]1[C])[C]=O;130.0752:[C]1[C]=C([C][C][C]1C(=[C])[C])[C];131.0856:[C]([C])C(=[C])[C]1[C][C]=[C][C][C]1;133.1011:[C]([C])C(=[C])[C]1[C][C]=[C][C][C]1;135.1169:[C]1[C][C]C([C])([C])[C]([C])C1=[C];145.1013:[C]([C][C])C(=[C])[C]1[C][C]=[C][C][C]1;159.117:[C]1[C]=[C][C][C]C1(C(=[C])[C])[C]([C])[C];161.1318:[C]1[C]=[C][C][C]C1(C(=[C])[C])[C]([C])[C];163.1127:[C]([C])C(=[C])[C]1[C][C]=C([C][C]1)[C]=O;173.132:[C]1[C][C][C]([C])C2([C][C]=[C][C][C]2)C1=[C];201.163:[C]1[C][C]C([C])([C])C2([C][C]=C([C][C]2)[C])C1=[C];202.1665:[C]1[C][C]C([C])([C])C2([C][C]=C([C][C]2)[C])C1=[C] 218.167065324 CNP0410850 C15H22O 79.0215:[C5H4O-H]+;79.054:[C6H7]+;81.0696:[C6H7+H]+H+;83.0869:[C6H12-H]+;91.0547:[C7H8-H]+;93.0695:[C7H11-2H]+;95.0855:[C7H11]+;103.0529:[C8H9-2H]+;105.0693:[C8H9]+;107.086:[C8H11]+;109.102:[C8H14-H]+;117.0685:[C9H11-2H]+;119.0877:[C9H11]+;121.1007:[C9H14-H]+;123.0804:[C8H8O+2H]+H+;130.0752:[C10H12-2H]+;131.0856:[C10H13-2H]+;133.1011:[C10H13]+;135.1169:[C10H16-H]+;145.1013:[C11H15-2H]+;159.117:[C12H17-2H]+;161.1318:[C12H17]+;163.1127:[C11H14O]+H+;173.132:[C13H18-H]+;201.163:[C15H22-H]+;202.1665:[C15H22]+ UHFFFAOYSA MJSPQLDLFYGVAU 772.262577654577 79.0215_146.9;79.054_193.9;81.0696_323.2;83.0869_323.2;91.0547_734.6;93.0695_323.2;95.0855_293.8;103.0529_155.7;105.0693_470.1;107.086_208.6;109.102_199.8;117.0685_258.6;119.0877_138.1;121.1007_352.6;123.0804_117.5;130.0752_135.2;131.0856_293.8;133.1011_249.8;135.1169_185.1;145.1013_617.0;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 26 59 623 623_CNP0410850 0.9239156631312 0.6892977987026201 InChI=1S/C15H22O/c1-9(2)13-8-14-10(3)5-6-12(14)11(4)7-15(13)16/h10-11H,5-8H2,1-4H3 1244.0;796.0;696.0;1308.0;1244.0;796.0;696.0;1539.0;1244.0;1244.0;796.0;1044.0;696.0;696.0;696.0;1244.0;1244.0;843.0;796.0;743.0;796.0;1244.0;1044.0;796.0 2 79.0215:[C]([C])=[C]C([C])=O;79.054:[C]1[C][C]([C])[C]=[C]1;81.0696:[C]1[C][C]([C])[C]=[C]1;83.0869:[C][C][C]([C])[C][C];91.0547:[C]1[C][C][C]=C1[C][C];93.0695:[C]1[C][C]([C])C([C])=[C]1;95.0855:[C]1[C][C]([C])C([C])=[C]1;105.0693:[C]1[C][C]C([C])=C1[C][C];107.086:[C]1[C][C]([C])[C]=C1[C][C];109.102:[C]1[C][C]([C])[C]=C1[C][C];111.0806:C([C])([C])=C([C])C([C])=O;119.0877:[C]1[C][C]C([C])=C1[C]([C])[C];121.1007:[C]1[C][C]([C])C([C])=C1[C][C];123.0804:C([C])([C])=[C]C([C][C][C])=O;131.0856:[C]1[C][C]([C])C([C][C]=[C][C])=[C]1;133.1011:[C]1[C][C]([C])C([C][C]=[C][C])=[C]1;135.1169:[C]1[C][C]([C])C([C])=C1[C]([C])[C];145.1013:C([C])([C])=C1[C][C]=[C][C]([C])[C][C]1;159.117:[C]1[C][C]([C])C([C][C]=[C][C])=C1[C][C];161.1318:[C]1[C][C]([C])C([C][C]=[C][C])=C1[C][C];163.1127:C([C])([C])=C1[C][C]=[C][C]([C])[C]C1=O;173.132:[C]1[C][C]([C])C([C][C]=[C][C])=C1[C]([C])[C];201.163:[C]1[C][C]([C])C=2[C]C(=C([C])[C])[C][C][C]([C])C12;202.1665:[C]1[C][C]([C])C=2[C]C(=C([C])[C])[C][C][C]([C])C12 218.167065324 CNP0252968 C15H22O 79.0215:[C5H5O-2H]+;79.054:[C6H8-H]+;81.0696:[C6H8]+H+;83.0869:[C6H10]+H+;91.0547:[C7H9-2H]+;93.0695:[C7H10-H]+;95.0855:[C7H10]+H+;105.0693:[C8H11-2H]+;107.086:[C8H12-H]+;109.102:[C8H12]+H+;111.0806:[C7H10O]+H+;119.0877:[C9H13-2H]+;121.1007:[C9H14-H]+;123.0804:[C8H12O-H]+;131.0856:[C10H13-2H]+;133.1011:[C10H13]+;135.1169:[C10H16-H]+;145.1013:[C11H14-H]+;159.117:[C12H17-2H]+;161.1318:[C12H17]+;163.1127:[C11H14O]+H+;173.132:[C13H19-2H]+;201.163:[C15H22-H]+;202.1665:[C15H22]+ UHFFFAOYSA WJQUHMZHLUTNPJ 772.1087859026018 79.0215_146.9;79.054_193.9;81.0696_323.2;83.0869_323.2;91.0547_734.6;93.0695_323.2;95.0855_293.8;105.0693_470.1;107.086_208.6;109.102_199.8;111.0806_675.8;119.0877_138.1;121.1007_352.6;123.0804_117.5;131.0856_293.8;133.1011_249.8;135.1169_185.1;145.1013_617.0;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 24 59 623 623_CNP0252968 0.8474864898389335 0.6890379677529045 InChI=1S/C15H22O/c1-9(2)12-7-5-10(3)13-8-6-11(4)15(16)14(12)13/h5,9,12-14H,4,6-8H2,1-3H3 1492.0;1492.0;1044.0;960.0;1244.0;1044.0;1044.0;1244.0;1044.0;796.0;1656.0;1903.0;1244.0;1044.0;1144.0;1639.0;1539.0;1244.0;796.0;1244.0;1091.0;1191.0;696.0;1244.0;843.0;743.0 2 79.0215:[C](=[C])C([C][C])=O;79.054:[C]([C][C]=[C])[C][C];81.0696:[C]([C])[C]C([C])=[C];83.0869:[C]([C])[C][C]([C])[C];91.0547:[C]1[C]=C([C])[C][C][C]1;93.0695:[C]1[C]=C([C])[C][C][C]1;95.0855:[C]([C]=[C][C])[C][C][C];105.0693:[C]1[C]=C([C])[C]([C])[C][C]1;107.086:[C]1[C]=C([C])[C]([C])[C][C]1;109.102:[C]([C]=[C][C])[C][C]([C])[C];111.0806:[C]([C])([C])[C]([C])[C][C]=O;117.0685:[C]1[C]C(=[C])[C][C][C]1[C][C];119.0877:[C]1[C]=C([C])[C][C][C]1[C][C];121.1007:[C]1[C]=C([C])[C][C][C]1[C][C];123.0804:[C]1[C]=C([C])[C][C]([C]1)[C]=O;130.0752:[C]1[C]C(=[C])[C][C][C]1C([C])=[C];131.0856:[C]1[C]C(=[C])[C][C][C]1C([C])=[C];133.1011:[C]1[C]=C([C])[C]([C])[C][C]1[C][C];135.1169:[C]1[C]=C([C])[C][C][C]1[C]([C])[C];145.1013:[C]1[C]=C([C])[C]([C][C][C]=[C])[C][C]1;159.117:[C]1[C]=C([C])[C]2[C][C]C(=[C])[C][C]2[C]1;161.1318:[C]1[C]=C([C])[C]2[C][C]C(=[C])[C][C]2[C]1;163.1127:[C][C]=C([C])[C]1[C][C]C(=[C])C([C]1)=O;173.132:[C]1[C]=C([C])[C]([C][C][C]=[C])[C][C]1[C][C];201.163:[C]1[C]=C([C])[C]2[C][C]C(=[C])[C][C]2[C]1[C]([C])[C];202.1665:[C]1[C]=C([C])[C]2[C][C]C(=[C])[C][C]2[C]1[C]([C])[C] 218.167065324 CNP0194232 C15H22O 79.0215:[C5H4O-H]+;79.054:[C6H8-H]+;81.0696:[C6H9]+;83.0869:[C6H11]+;91.0547:[C7H9-2H]+;93.0695:[C7H9]+;95.0855:[C7H11]+;105.0693:[C8H11-2H]+;107.086:[C8H11]+;109.102:[C8H14-H]+;111.0806:[C7H11O]+;117.0685:[C9H11-2H]+;119.0877:[C9H13-2H]+;121.1007:[C9H13]+;123.0804:[C8H9O+H]+H+;130.0752:[C10H12-2H]+;131.0856:[C10H12-H]+;133.1011:[C10H15-2H]+;135.1169:[C10H16-H]+;145.1013:[C11H15-2H]+;159.117:[C12H15]+;161.1318:[C12H15+H]+H+;163.1127:[C11H14O]+H+;173.132:[C13H19-2H]+;201.163:[C15H22-H]+;202.1665:[C15H22]+ UHFFFAOYSA VDMHNWBQSSGYNR 771.8177393339018 79.0215_146.9;79.054_193.9;81.0696_323.2;83.0869_323.2;91.0547_734.6;93.0695_323.2;95.0855_293.8;105.0693_470.1;107.086_208.6;109.102_199.8;111.0806_675.8;117.0685_258.6;119.0877_138.1;121.1007_352.6;123.0804_117.5;130.0752_135.2;131.0856_293.8;133.1011_249.8;135.1169_185.1;145.1013_617.0;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 26 59 623 623_CNP0194232 0.8949911809792517 0.6868426296335249 InChI=1S/C15H22O/c1-12-7-9-15(10-8-12)14(3)6-4-5-13(2)11-16/h5,7,10-11,14H,4,6,8-9H2,1-3H3 696.0;896.0;1060.0;348.0;448.0;1160.0;1903.0;796.0;712.0;696.0;896.0;796.0;696.0;796.0;796.0;348.0;843.0;743.0;1308.0;796.0;348.0 2 79.054:[C]1[C]=[C][C][C]=[C]1;81.0696:[C]1[C]=[C][C][C]=[C]1;83.0869:[C][C]=C([C])[C][C];93.0695:[C]1[C]=C([C])[C][C]=[C]1;95.0855:[C]1[C]=C([C])[C][C]=[C]1;105.0693:[C]1[C]=[C][C][C]=C1[C][C];107.086:[C]1[C]=[C][C][C]=C1[C][C];109.102:[C]1[C]=[C][C][C]=C1[C][C];111.0806:[C]([C][C][C][C])=[C][C]=O;119.0877:[C]1[C]=[C][C][C]=C1[C]([C])[C];121.1007:[C]1[C]=C([C])[C][C]=C1[C][C];123.0804:[C]([C][C][C]([C])[C])=[C][C]=O;133.1011:[C]([C])[C]([C])C=1[C][C]=[C][C][C]1;135.1169:[C]1[C]=C([C])[C][C]=C1[C]([C])[C];145.1013:[C][C][C][C]([C])C=1[C][C]=[C][C][C]1;159.117:[C]([C][C][C]([C])C([C][C])=[C])=C([C])[C];161.1318:[C][C][C][C]([C])C=1[C][C]=C([C])[C][C]1;163.1127:[C]([C][C][C]([C])C([C])=[C])=C([C])[C]=O;173.132:[C]([C][C][C]([C])C=1[C][C]=[C][C][C]1)=[C][C];201.163:[C]([C][C][C]([C])C=1[C][C]=C([C])[C][C]1)=C([C])[C];202.1665:[C]([C][C][C]([C])C=1[C][C]=C([C])[C][C]1)=C([C])[C] 218.167065324 CNP0327579 C15H22O 79.054:[C6H6]+H+;81.0696:[C6H6+2H]+H+;83.0869:[C6H9+H]+H+;93.0695:[C7H9]+;95.0855:[C7H9+H]+H+;105.0693:[C8H10-H]+;107.086:[C8H10]+H+;109.102:[C8H10+2H]+H+;111.0806:[C7H10O]+H+;119.0877:[C9H12-H]+;121.1007:[C9H13]+;123.0804:[C8H10O]+H+;133.1011:[C10H14-H]+;135.1169:[C10H15]+;145.1013:[C11H15-2H]+;159.117:[C12H17-2H]+;161.1318:[C12H18-H]+;163.1127:[C11H16O-H]+;173.132:[C13H18-H]+;201.163:[C15H22-H]+;202.1665:[C15H22]+ UHFFFAOYSA JMEGTIQPNBIWIP 769.3586572750439 79.054_193.9;81.0696_323.2;83.0869_323.2;93.0695_323.2;95.0855_293.8;105.0693_470.1;107.086_208.6;109.102_199.8;111.0806_675.8;119.0877_138.1;121.1007_352.6;123.0804_117.5;133.1011_249.8;135.1169_185.1;145.1013_617.0;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 21 59 623 623_CNP0327579 0.8175459607242721 0.6867043561151818 InChI=1S/C15H22O/c1-10(2)8-11-6-5-7-12-13(16)9-15(3,4)14(11)12/h7,11,14H,1,5-6,8-9H2,2-4H3 1492.0;1044.0;796.0;696.0;1244.0;1044.0;796.0;1291.0;1244.0;1492.0;1044.0;1392.0;960.0;348.0;1060.0;1244.0;1244.0;1044.0;843.0;1044.0;743.0;696.0;796.0;696.0 2 79.0215:C(=[C])(C([C])=O)[C];79.054:[C]1[C][C]=[C][C][C]1;81.0696:C(=[C])([C])[C][C][C];83.0869:C(=[C])([C])[C][C][C];91.0547:[C]1[C][C]=[C][C][C]1[C];93.0695:[C]1[C][C]=[C][C][C]1[C];95.0855:[C]([C])[C][C]C(=[C])[C];105.0693:C(=[C])([C])[C][C][C][C]=[C];107.086:C(=[C])([C])[C][C][C][C]=[C];109.102:[C]([C][C])[C][C]C(=[C])[C];111.0806:C1([C]C([C])([C])[C][C]1)=O;117.0685:[C]1[C][C]=[C][C][C]1[C][C]=[C];119.0877:[C]1[C][C]=[C][C][C]1[C][C]=[C];121.1007:[C]1[C][C]=[C][C]([C]1)[C]([C])[C];123.0804:C1(=[C])C([C]C([C])([C])[C]1)=O;133.1011:[C]1[C][C]=[C][C][C]1[C]C(=[C])[C];135.1169:[C]1[C][C]=[C][C][C]1[C]C(=[C])[C];145.1013:[C]1[C][C]=C2[C][C]C([C])([C])[C]2[C]1;159.117:[C]1[C][C]=[C][C]([C]1[C][C]=[C])[C]([C])[C];161.1318:[C]1[C][C]=[C][C]([C]1[C][C]=[C])[C]([C])[C];163.1127:[C]1[C][C]=C2C([C]C([C])([C])[C]2[C]1)=O;173.132:[C]1[C][C]=[C][C]([C]1[C][C]=[C])C([C])([C])[C];201.163:[C]1[C][C]=C2[C][C]C([C])([C])[C]2[C]1[C]C(=[C])[C];202.1665:[C]1[C][C]=C2[C][C]C([C])([C])[C]2[C]1[C]C(=[C])[C] 218.167065324 CNP0230466 C15H22O 79.0215:[C5H4O-H]+;79.054:[C6H7]+;81.0696:[C6H10-H]+;83.0869:[C6H10]+H+;91.0547:[C7H9-2H]+;93.0695:[C7H9]+;95.0855:[C7H12-H]+;105.0693:[C8H10-H]+;107.086:[C8H10]+H+;109.102:[C8H13]+;111.0806:[C7H9O+H]+H+;117.0685:[C9H11-2H]+;119.0877:[C9H11]+;121.1007:[C9H13]+;123.0804:[C8H10O]+H+;133.1011:[C10H14-H]+;135.1169:[C10H14]+H+;145.1013:[C11H15-2H]+;159.117:[C12H17-2H]+;161.1318:[C12H17]+;163.1127:[C11H15O]+;173.132:[C13H19-2H]+;201.163:[C15H22-H]+;202.1665:[C15H22]+ UHFFFAOYSA ZYVOQSKSDNGLKB 769.2037718270252 79.0215_146.9;79.054_193.9;81.0696_323.2;83.0869_323.2;91.0547_734.6;93.0695_323.2;95.0855_293.8;105.0693_470.1;107.086_208.6;109.102_199.8;111.0806_675.8;117.0685_258.6;119.0877_138.1;121.1007_352.6;123.0804_117.5;133.1011_249.8;135.1169_185.1;145.1013_617.0;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 24 59 623 623_CNP0230466 0.9194440103623642 0.6861758407763652 InChI=1S/C15H22O/c1-10(2)12-5-7-15(4)8-6-14(16)11(3)13(15)9-12/h9-10H,5-8H2,1-4H3 1756.0;1244.0;796.0;696.0;1408.0;1308.0;796.0;1408.0;1308.0;1392.0;1308.0;1244.0;1044.0;1044.0;696.0;1244.0;1044.0;960.0;1244.0;1091.0;796.0;896.0;1244.0;843.0;743.0 2 79.0215:C([C])(=[C][C])[C]=O;79.054:[C][C]C(=[C])[C][C];81.0696:[C]([C])([C])C([C])=[C];83.0869:[C]([C])([C])C([C])=[C];91.0547:[C]1[C][C]=[C][C][C]1[C];93.0695:[C]1[C][C]=[C][C][C]1[C];95.0855:[C][C]C(=[C])[C]([C])[C];105.0693:[C]1[C][C]=[C][C]C1([C])[C];107.086:[C]1[C][C]=[C][C]C1([C])[C];109.102:[C]([C])C([C])([C])[C]=[C][C];111.0806:[C]([C]C([C][C])=O)[C][C];117.0685:[C]1[C][C]=[C]C(=[C][C])[C]1[C];119.0877:[C]1[C][C]=[C]C(=[C][C])[C]1[C];121.1007:[C]([C])([C])C([C])=[C][C]=[C][C];123.0804:[C]1[C]C(C([C])=[C][C]1[C])=O;131.0856:[C]1[C][C]=[C]C(=[C][C])C1([C])[C];133.1011:[C]1[C][C]=[C]C(=[C][C])C1([C])[C];135.1169:[C]1[C]C(=[C][C][C]1[C])[C]([C])[C];145.1013:[C]1[C]C(=[C]C(=[C][C])[C]1[C])[C][C];159.117:[C]1[C][C]=[C]C2=C([C])[C][C][C]C12[C];161.1318:[C]1[C]C(=[C]C(=[C][C])[C]1[C])[C]([C])[C];163.1127:[C]1[C][C]=[C]C2=[C]C([C][C]C12[C])=O;173.132:[C]1[C]C(=[C]C(=[C][C])C1([C])[C][C])[C][C];201.163:[C]1[C]C(=[C]C2=C([C])[C][C][C]C12[C])[C]([C])[C];202.1665:[C]1[C]C(=[C]C2=C([C])[C][C][C]C12[C])[C]([C])[C] 218.167065324 CNP0184998 C15H22O 79.0215:[C5H4O-H]+;79.054:[C6H9-2H]+;81.0696:[C6H10-H]+;83.0869:[C6H10]+H+;91.0547:[C7H8-H]+;93.0695:[C7H8]+H+;95.0855:[C7H12-H]+;105.0693:[C8H10-H]+;107.086:[C8H10]+H+;109.102:[C8H12]+H+;111.0806:[C7H10O]+H+;117.0685:[C9H11-2H]+;119.0877:[C9H11]+;121.1007:[C9H13]+;123.0804:[C8H10O]+H+;131.0856:[C10H13-2H]+;133.1011:[C10H13]+;135.1169:[C10H15]+;145.1013:[C11H15-2H]+;159.117:[C12H15]+;161.1318:[C12H18-H]+;163.1127:[C11H12O+2H]+H+;173.132:[C13H19-2H]+;201.163:[C15H22-H]+;202.1665:[C15H22]+ UHFFFAOYSA NUIFDRMJKLJEJE 768.6117616140916 79.0215_146.9;79.054_193.9;81.0696_323.2;83.0869_323.2;91.0547_734.6;93.0695_323.2;95.0855_293.8;105.0693_470.1;107.086_208.6;109.102_199.8;111.0806_675.8;117.0685_258.6;119.0877_138.1;121.1007_352.6;123.0804_117.5;131.0856_293.8;133.1011_249.8;135.1169_185.1;145.1013_617.0;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 25 59 623 623_CNP0184998 0.857314072476055 0.6844994685421406 InChI=1S/C15H22O/c1-7-15(6)9-14(16)12(10(2)3)8-13(15)11(4)5/h7-8,10,13H,1,4,9H2,2-3,5-6H3 1244.0;1044.0;1044.0;1144.0;1244.0;1044.0;1044.0;1244.0;1091.0;1244.0;796.0;1044.0;696.0;696.0;696.0;1244.0;1408.0;843.0;796.0;743.0;1044.0;1244.0;1044.0;960.0 2 79.0215:[C]([C])C(=[C])[C]=O;79.054:C(=[C])([C])[C][C]=[C];81.0696:[C]([C])([C])[C]=[C][C];83.0869:[C]([C])([C])[C]=[C][C];91.0547:[C](=[C])[C]([C])[C][C]=[C];93.0695:[C](=[C])[C]([C])[C][C]=[C];95.0855:C(=[C])([C])[C][C]([C])[C];105.0693:[C]([C])[C]=[C][C]C(=[C])[C];107.086:[C](=[C])[C]([C])[C]C(=[C])[C];109.102:[C](=[C])[C]([C])[C]C(=[C])[C];111.0806:[C]([C])([C])C(=[C])C([C])=O;119.0877:[C](=[C])C([C])([C])[C]([C])[C]=[C];121.1007:[C](=[C])C([C])([C])[C]C(=[C])[C];123.0804:[C]([C])([C])C(=[C][C])C([C])=O;131.0856:[C](=[C])[C]([C])[C]([C]=[C])C(=[C])[C];133.1011:[C](=[C])[C]([C])[C]([C]=[C])C(=[C])[C];135.1169:[C](=[C])C([C])([C])[C]([C])C(=[C])[C];145.1013:[C](=[C])C([C])([C])[C]([C]=[C])C(=[C])[C];159.117:[C](=[C])C1([C])[C][C][C]=[C][C]1C(=[C])[C];161.1318:[C](=[C])[C]([C])[C]([C]=[C][C][C])C(=[C])[C];163.1127:[C](=[C])C1([C])[C]C(C(=[C][C]1)[C][C])=O;173.132:[C](=[C])C([C])([C])[C]([C]=[C][C][C])C(=[C])[C];201.163:[C](=[C])C1([C])[C][C]C(=[C][C]1C(=[C])[C])[C]([C])[C];202.1665:[C](=[C])C1([C])[C][C]C(=[C][C]1C(=[C])[C])[C]([C])[C] 218.167065324 CNP0164446 C15H22O 79.0215:[C5H5O-2H]+;79.054:[C6H7]+;81.0696:[C6H9]+;83.0869:[C6H9+H]+H+;91.0547:[C7H9-2H]+;93.0695:[C7H9]+;95.0855:[C7H11]+;105.0693:[C8H11-2H]+;107.086:[C8H12-H]+;109.102:[C8H12]+H+;111.0806:[C7H10O]+H+;119.0877:[C9H12-H]+;121.1007:[C9H14-H]+;123.0804:[C8H11O]+;131.0856:[C10H13-2H]+;133.1011:[C10H13]+;135.1169:[C10H15]+;145.1013:[C11H15-2H]+;159.117:[C12H15]+;161.1318:[C12H17]+;163.1127:[C11H14O]+H+;173.132:[C13H19-2H]+;201.163:[C15H22-H]+;202.1665:[C15H22]+ UHFFFAOYSA RZWNNDIESGRUHW 766.7339930604647 79.0215_146.9;79.054_193.9;81.0696_323.2;83.0869_323.2;91.0547_734.6;93.0695_323.2;95.0855_293.8;105.0693_470.1;107.086_208.6;109.102_199.8;111.0806_675.8;119.0877_138.1;121.1007_352.6;123.0804_117.5;131.0856_293.8;133.1011_249.8;135.1169_185.1;145.1013_617.0;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 24 59 623 623_CNP0164446 0.8646826390175288 0.6840126081315614 InChI=1S/C15H22O/c1-9(2)13-8-14-10(3)5-6-12(14)11(4)7-15(13)16/h11-12H,5-8H2,1-4H3 1244.0;796.0;696.0;1144.0;1244.0;796.0;696.0;1903.0;1244.0;1244.0;796.0;1044.0;696.0;696.0;796.0;1244.0;1244.0;843.0;796.0;743.0;796.0;1244.0;1044.0;796.0 2 79.0215:[C]([C])=[C]C([C])=O;79.054:[C]1[C]C([C])=[C][C]1;81.0696:[C]1[C]C([C])=[C][C]1;83.0869:[C][C]C([C])=[C][C];91.0547:[C]1[C][C]=[C][C]1[C][C];93.0695:[C]1[C]C([C])=C([C])[C]1;95.0855:[C]1[C]C([C])=C([C])[C]1;105.0693:[C]1[C][C]=C([C])[C]1[C][C];107.086:[C]1[C]C([C])=[C][C]1[C][C];109.102:[C]1[C]C([C])=[C][C]1[C][C];111.0806:C([C])([C])=C([C])C([C])=O;119.0877:[C]1[C][C]=C([C])[C]1[C]([C])[C];121.1007:[C]1[C]C([C])=C([C])[C]1[C][C];123.0804:C([C])([C])=[C]C([C][C][C])=O;131.0856:[C]1[C]C([C])=C([C][C]=[C][C])[C]1;133.1011:[C]1[C]C([C])=C([C][C]=[C][C])[C]1;135.1169:[C]1[C]C([C])=C([C])[C]1[C]([C])[C];145.1013:C([C])([C])=C1[C][C][C][C]([C])[C][C]1;159.117:[C]1[C]C([C])=C([C][C]=[C][C])[C]1[C][C];161.1318:[C]1[C]C([C])=C([C][C]=[C][C])[C]1[C][C];163.1127:[C]1[C]C([C])=C([C])[C]1[C]([C])[C][C]=O;173.132:[C]1[C]C([C])=C([C][C]=[C][C])[C]1[C]([C])[C];201.163:[C]1[C]C([C])=C2[C]C(=C([C])[C])[C][C][C]([C])[C]12;202.1665:[C]1[C]C([C])=C2[C]C(=C([C])[C])[C][C][C]([C])[C]12 218.167065324 CNP0179091 C15H22O 79.0215:[C5H5O-2H]+;79.054:[C6H8-H]+;81.0696:[C6H8]+H+;83.0869:[C6H9+H]+H+;91.0547:[C7H9-2H]+;93.0695:[C7H10-H]+;95.0855:[C7H10]+H+;105.0693:[C8H11-2H]+;107.086:[C8H12-H]+;109.102:[C8H12]+H+;111.0806:[C7H10O]+H+;119.0877:[C9H13-2H]+;121.1007:[C9H14-H]+;123.0804:[C8H12O-H]+;131.0856:[C10H13-2H]+;133.1011:[C10H13]+;135.1169:[C10H16-H]+;145.1013:[C11H15-2H]+;159.117:[C12H17-2H]+;161.1318:[C12H17]+;163.1127:[C11H16O-H]+;173.132:[C13H19-2H]+;201.163:[C15H22-H]+;202.1665:[C15H22]+ UHFFFAOYSA KOBSLTSXWKEUCB 766.188642123288 79.0215_146.9;79.054_193.9;81.0696_323.2;83.0869_323.2;91.0547_734.6;93.0695_323.2;95.0855_293.8;105.0693_470.1;107.086_208.6;109.102_199.8;111.0806_675.8;119.0877_138.1;121.1007_352.6;123.0804_117.5;131.0856_293.8;133.1011_249.8;135.1169_185.1;145.1013_617.0;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 24 59 623 623_CNP0179091 0.8427840951694312 0.6830621993900688 InChI=1S/C15H22O/c1-13-6-4-7-14(12-16)8-5-10-15(2,3)11-9-13/h5,7,9-10,12H,4,6,8,11H2,1-3H3 1044.0;796.0;696.0;1244.0;1044.0;796.0;1244.0;1244.0;1244.0;1044.0;1044.0;796.0;696.0;1060.0;796.0;1244.0;843.0;796.0;743.0;696.0;1244.0;1044.0;796.0 2 79.054:[C]([C])=[C][C][C]=[C];81.0696:[C]([C])C([C])=[C][C];83.0869:[C]([C])C([C])=[C][C];91.0547:[C]([C][C]=[C])C([C])=[C];93.0695:[C]([C][C]=[C])C([C])=[C];95.0855:[C][C]=[C]C([C])([C])[C];105.0693:[C]([C]=[C][C]([C])[C])[C]=[C];107.086:[C]([C]=[C][C]([C])[C])[C]=[C];109.102:[C]([C]=C([C])[C])[C]([C])[C];111.0806:[C][C][C]=C([C][C])[C]=O;119.0877:[C][C]=[C]C([C])([C])[C][C]=[C];121.1007:[C](=[C])C([C])([C])[C][C]=[C][C];123.0804:[C]([C][C]=[C][C]=O)C([C])=[C];131.0856:[C]([C][C]=[C][C][C]=[C])C([C])=[C];133.1011:[C]([C][C]=[C][C][C]=[C])C([C])=[C];135.1169:[C](=[C])C([C])([C])[C][C]=C([C])[C];145.1013:[C]([C][C]=[C][C][C]=[C])C([C])=[C][C];159.117:[C]([C]=[C]C([C])([C])[C][C]=[C][C])[C]=[C];161.1318:[C]([C]=[C]C([C])([C])[C][C]=[C][C])[C]=[C];163.1127:[C]([C][C]=C([C][C]=[C])[C]=O)C([C])=[C];173.132:[C]1[C][C]=[C][C][C]=[C]C([C])([C])[C][C]=[C]1;201.163:[C]1[C][C]=C([C][C]=[C]C([C])([C])[C][C]=C1[C])[C];202.1665:[C]1[C][C]=C([C][C]=[C]C([C])([C])[C][C]=C1[C])[C] 218.167065324 CNP0309338 C15H22O 79.054:[C6H7]+;81.0696:[C6H10-H]+;83.0869:[C6H10]+H+;91.0547:[C7H9-2H]+;93.0695:[C7H9]+;95.0855:[C7H12-H]+;105.0693:[C8H11-2H]+;107.086:[C8H11]+;109.102:[C8H14-H]+;111.0806:[C7H9O+H]+H+;119.0877:[C9H13-2H]+;121.1007:[C9H14-H]+;123.0804:[C8H10O]+H+;131.0856:[C10H13-2H]+;133.1011:[C10H13]+;135.1169:[C10H16-H]+;145.1013:[C11H15-2H]+;159.117:[C12H17-2H]+;161.1318:[C12H17]+;163.1127:[C11H14O]+H+;173.132:[C13H18-H]+;201.163:[C15H22-H]+;202.1665:[C15H22]+ UHFFFAOYSA GKVMVBNMYADZEB 765.1240529995649 79.054_193.9;81.0696_323.2;83.0869_323.2;91.0547_734.6;93.0695_323.2;95.0855_293.8;105.0693_470.1;107.086_208.6;109.102_199.8;111.0806_675.8;119.0877_138.1;121.1007_352.6;123.0804_117.5;131.0856_293.8;133.1011_249.8;135.1169_185.1;145.1013_617.0;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 23 59 623 623_CNP0309338 0.7922214377910305 0.6830537935111723 InChI=1S/C15H22O/c1-10(9-16)6-13-7-12(3)14-5-4-11(2)15(14)8-13/h6,9,12-14H,4-5,7-8H2,1-3H3 1244.0;796.0;696.0;1044.0;1244.0;796.0;696.0;1160.0;1244.0;1244.0;712.0;796.0;696.0;696.0;960.0;796.0;1244.0;843.0;796.0;743.0;796.0;796.0;696.0 2 79.0215:[C](=[C][C][C])[C]=O;79.054:[C]1[C]C([C])=[C][C]1;81.0696:[C]1[C]C([C])=[C][C]1;83.0869:[C]([C])[C][C]([C])[C];91.0547:[C]1[C][C]=[C][C]1[C][C];93.0695:[C]1[C]C([C])=C([C])[C]1;95.0855:[C]1[C]C([C])=C([C])[C]1;105.0693:[C]1[C][C]=C([C])[C]1[C][C];107.086:[C]1[C]C([C])=[C][C]1[C][C];109.102:[C]1[C]C([C])=[C][C]1[C][C];111.0806:C([C])(=[C][C]([C])[C])[C]=O;119.0877:[C]1[C][C]=C([C])[C]1[C]([C])[C];121.1007:[C]1[C]C([C])=C([C])[C]1[C][C];123.0804:C([C])(=[C][C][C][C][C])[C]=O;133.1011:[C]1[C][C]=C2[C][C][C][C]([C])[C]12;135.1169:[C]1[C][C]=C2[C][C][C][C]([C])[C]12;145.1013:[C]1[C][C]=C2[C][C]([C])[C][C]([C])[C]12;159.117:[C]([C])=[C][C]1[C][C]([C])[C]C([C]1)=[C][C];161.1318:[C]1[C]C([C])=C2[C][C]([C])[C][C]([C])[C]12;163.1127:C([C])(=[C][C]1[C][C]([C])[C][C][C]1)[C]=O;173.132:[C]1[C]C([C])=C2[C][C]([C]=[C])[C][C]([C])[C]12;201.163:[C]1[C]C([C])=C2[C][C]([C]=C([C])[C])[C][C]([C])[C]12;202.1665:[C]1[C]C([C])=C2[C][C]([C]=C([C])[C])[C][C]([C])[C]12 218.167065324 CNP0218482 C15H22O 79.0215:[C5H5O-2H]+;79.054:[C6H8-H]+;81.0696:[C6H8]+H+;83.0869:[C6H11]+;91.0547:[C7H9-2H]+;93.0695:[C7H10-H]+;95.0855:[C7H10]+H+;105.0693:[C8H11-2H]+;107.086:[C8H12-H]+;109.102:[C8H12]+H+;111.0806:[C7H10O]+H+;119.0877:[C9H13-2H]+;121.1007:[C9H14-H]+;123.0804:[C8H12O-H]+;133.1011:[C10H14-H]+;135.1169:[C10H14]+H+;145.1013:[C11H15-2H]+;159.117:[C12H17-2H]+;161.1318:[C12H18-H]+;163.1127:[C11H15O]+;173.132:[C13H18-H]+;201.163:[C15H22-H]+;202.1665:[C15H22]+ UHFFFAOYSA RZNCIJGQYRASEV 765.1146372536256 79.0215_146.9;79.054_193.9;81.0696_323.2;83.0869_323.2;91.0547_734.6;93.0695_323.2;95.0855_293.8;105.0693_470.1;107.086_208.6;109.102_199.8;111.0806_675.8;119.0877_138.1;121.1007_352.6;123.0804_117.5;133.1011_249.8;135.1169_185.1;145.1013_617.0;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 23 59 623 623_CNP0218482 0.8290876259529968 0.6812470256073125 InChI=1S/C15H22O/c1-11(2)9-15(16)10-13(4)14-7-5-12(3)6-8-14/h5,8-9,13H,6-7,10H2,1-4H3 696.0;896.0;1060.0;348.0;448.0;1291.0;1455.0;796.0;1355.0;696.0;896.0;348.0;696.0;1903.0;796.0;348.0;843.0;743.0;1044.0;1539.0;348.0 2 79.054:[C]1[C]=[C][C][C]=[C]1;81.0696:[C]1[C]=[C][C][C]=[C]1;83.0869:[C][C]=C([C])[C][C];93.0695:[C]1[C]=C([C])[C][C]=[C]1;95.0855:[C]1[C]=C([C])[C][C]=[C]1;105.0693:[C]1[C]=[C][C][C]=C1[C][C];107.086:[C]1[C]=[C][C][C]=C1[C][C];109.102:[C]1[C]=[C][C][C]=C1[C][C];111.0806:[C]([C])=[C]C([C][C][C])=O;119.0877:[C]1[C]=[C][C][C]=C1[C]([C])[C];121.1007:[C]1[C]=C([C])[C][C]=C1[C][C];123.0804:[C]([C])=C([C])[C]([C])[C][C]=O;133.1011:C([C])([C])=[C][C][C][C]([C])[C]=[C];135.1169:[C]1[C]=C([C])[C][C]=C1[C]([C])[C];145.1013:[C]1[C]=C([C])[C][C]=C1[C]([C])[C][C];159.117:[C]1[C]=C([C])[C][C]=C1[C]([C])[C][C][C];161.1318:[C]1[C]=C([C])[C][C]=C1[C]([C])[C][C][C];163.1127:[C]1[C]=C([C])[C][C]=C1[C]([C])[C][C]=O;173.132:[C]([C])C(=[C][C])[C]([C])[C][C][C]=C([C])[C];201.163:[C]1[C]=C([C])[C][C]=C1[C]([C])[C][C][C]=C([C])[C];202.1665:[C]1[C]=C([C])[C][C]=C1[C]([C])[C][C][C]=C([C])[C] 218.167065324 CNP0311911 C15H22O 79.054:[C6H6]+H+;81.0696:[C6H6+2H]+H+;83.0869:[C6H9+H]+H+;93.0695:[C7H9]+;95.0855:[C7H9+H]+H+;105.0693:[C8H10-H]+;107.086:[C8H10]+H+;109.102:[C8H10+2H]+H+;111.0806:[C7H10O]+H+;119.0877:[C9H12-H]+;121.1007:[C9H13]+;123.0804:[C8H11O]+;133.1011:[C10H14-H]+;135.1169:[C10H15]+;145.1013:[C11H15-2H]+;159.117:[C12H16-H]+;161.1318:[C12H16]+H+;163.1127:[C11H15O]+;173.132:[C13H19-2H]+;201.163:[C15H22-H]+;202.1665:[C15H22]+ UHFFFAOYSA FZPYMZUVXJUAQA 763.0908075311418 79.054_193.9;81.0696_323.2;83.0869_323.2;93.0695_323.2;95.0855_293.8;105.0693_470.1;107.086_208.6;109.102_199.8;111.0806_675.8;119.0877_138.1;121.1007_352.6;123.0804_117.5;133.1011_249.8;135.1169_185.1;145.1013_617.0;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 21 59 623 623_CNP0311911 0.8246678255092619 0.6804361980007639 InChI=1S/C15H22O/c1-11(2)9-15(16)10-13(4)14-7-5-12(3)6-8-14/h5-7,9,13-14H,8,10H2,1-4H3 696.0;696.0;1144.0;348.0;448.0;1291.0;1455.0;796.0;1355.0;696.0;896.0;348.0;696.0;1903.0;796.0;348.0;843.0;743.0;1044.0;1903.0;348.0 2 79.054:[C]1=[C][C]=[C][C][C]1;81.0696:[C]=[C]C([C])=[C][C];83.0869:[C](=[C])[C]([C])[C][C];93.0695:[C]1=[C]C([C])=[C][C][C]1;95.0855:[C]1=[C]C([C])=[C][C][C]1;105.0693:[C]1=[C][C]=[C][C][C]1[C][C];107.086:[C]1=[C][C]=[C][C][C]1[C][C];109.102:[C]1=[C][C]=[C][C][C]1[C][C];111.0806:[C]([C])=[C]C([C][C][C])=O;119.0877:[C]1=[C][C]=[C][C][C]1[C]([C])[C];121.1007:[C]1=[C]C([C])=[C][C][C]1[C][C];123.0804:[C]([C])=[C]C([C][C]([C])[C])=O;133.1011:C([C])([C])=[C][C][C][C]([C])[C][C];135.1169:[C]1=[C]C([C])=[C][C][C]1[C]([C])[C];145.1013:[C]1=[C]C([C])=[C][C][C]1[C]([C])[C][C];159.117:[C]1=[C]C([C])=[C][C][C]1[C]([C])[C][C][C];161.1318:[C]1=[C]C([C])=[C][C][C]1[C]([C])[C][C][C];163.1127:[C]1=[C]C([C])=[C][C][C]1[C]([C])[C][C]=O;173.132:[C](=[C])[C]([C][C])[C]([C])[C][C][C]=C([C])[C];201.163:[C]1=[C]C([C])=[C][C][C]1[C]([C])[C][C][C]=C([C])[C];202.1665:[C]1=[C]C([C])=[C][C][C]1[C]([C])[C][C][C]=C([C])[C] 218.167065324 CNP0422169 C15H22O 79.054:[C6H6]+H+;81.0696:[C6H8]+H+;83.0869:[C6H9+H]+H+;93.0695:[C7H9]+;95.0855:[C7H9+H]+H+;105.0693:[C8H10-H]+;107.086:[C8H10]+H+;109.102:[C8H10+2H]+H+;111.0806:[C7H10O]+H+;119.0877:[C9H12-H]+;121.1007:[C9H13]+;123.0804:[C8H11O]+;133.1011:[C10H15-2H]+;135.1169:[C10H15]+;145.1013:[C11H15-2H]+;159.117:[C12H16-H]+;161.1318:[C12H16]+H+;163.1127:[C11H15O]+;173.132:[C13H19-2H]+;201.163:[C15H22-H]+;202.1665:[C15H22]+ UHFFFAOYSA XOCANRBEOZQNAQ 762.1825685667249 79.054_193.9;81.0696_323.2;83.0869_323.2;93.0695_323.2;95.0855_293.8;105.0693_470.1;107.086_208.6;109.102_199.8;111.0806_675.8;119.0877_138.1;121.1007_352.6;123.0804_117.5;133.1011_249.8;135.1169_185.1;145.1013_617.0;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 21 59 623 623_CNP0422169 0.8080886957974296 0.6781406683392086 InChI=1S/C15H22O/c1-10(2)12-5-6-13(9-16)14-7-4-11(3)15(14)8-12/h9,11-12,15H,1,4-8H2,2-3H3 1492.0;1244.0;796.0;696.0;1244.0;1044.0;796.0;1244.0;1244.0;1244.0;1044.0;1044.0;1144.0;696.0;1144.0;796.0;1244.0;843.0;1044.0;743.0;696.0;1244.0;1044.0;1044.0 2 79.0215:[C]([C]=O)=[C][C][C];79.054:[C][C][C]([C])[C]=[C];81.0696:C(=[C])([C])[C]([C])[C];83.0869:C(=[C])([C])[C]([C])[C];91.0547:[C]1[C][C]([C])[C]C1=[C];93.0695:[C]1[C][C]([C])[C]C1=[C];95.0855:[C][C][C]([C])C(=[C])[C];105.0693:[C]1[C][C]([C])[C]C1=[C][C];107.086:[C]1[C][C]([C])[C]C1=[C][C];109.102:[C]1[C][C]([C])[C]C1=[C][C];111.0806:[C]([C])C([C]=O)=[C][C][C];119.0877:[C]1[C][C]([C])[C]([C])C1=[C][C];121.1007:[C]1[C][C]([C])[C]([C])C1=[C][C];123.0804:[C]1[C][C]([C])[C]C1=[C][C]=O;131.0856:[C]1[C][C]([C][C][C]=[C]1)C(=[C])[C];133.1011:[C]1[C][C]([C][C][C]=[C]1)C(=[C])[C];135.1169:[C]([C])[C]=C1[C][C][C]([C])[C]1[C];145.1013:[C]1[C][C]([C][C]C([C])=[C]1)C(=[C])[C];159.117:[C]1[C][C]([C][C]([C][C])[C]=[C]1)C(=[C])[C];161.1318:[C]1[C][C]([C][C]([C][C])[C]=[C]1)C(=[C])[C];163.1127:[C]1[C][C]([C][C][C]=C1[C]=O)C(=[C])[C];173.132:[C]1[C][C]([C][C]2[C]([C])[C][C]C2=[C]1)[C]=[C];201.163:[C]1[C][C]([C][C]2[C]([C])[C][C]C2=C1[C])C(=[C])[C];202.1665:[C]1[C][C]([C][C]2[C]([C])[C][C]C2=C1[C])C(=[C])[C] 218.167065324 CNP0326952 C15H22O 79.0215:[C5H4O-H]+;79.054:[C6H9-2H]+;81.0696:[C6H10-H]+;83.0869:[C6H10]+H+;91.0547:[C7H9-2H]+;93.0695:[C7H9]+;95.0855:[C7H12-H]+;105.0693:[C8H11-2H]+;107.086:[C8H11]+;109.102:[C8H11+H]+H+;111.0806:[C7H9O+H]+H+;119.0877:[C9H13-2H]+;121.1007:[C9H13]+;123.0804:[C8H10O]+H+;131.0856:[C10H13-2H]+;133.1011:[C10H13]+;135.1169:[C10H15]+;145.1013:[C11H15-2H]+;159.117:[C12H17-2H]+;161.1318:[C12H17]+;163.1127:[C11H14O]+H+;173.132:[C13H18-H]+;201.163:[C15H22-H]+;202.1665:[C15H22]+ UHFFFAOYSA BEDIGDJDGGJUFI 759.6112581355543 79.0215_146.9;79.054_193.9;81.0696_323.2;83.0869_323.2;91.0547_734.6;93.0695_323.2;95.0855_293.8;105.0693_470.1;107.086_208.6;109.102_199.8;111.0806_675.8;119.0877_138.1;121.1007_352.6;123.0804_117.5;131.0856_293.8;133.1011_249.8;135.1169_185.1;145.1013_617.0;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 24 59 623 623_CNP0326952 0.8806910254929503 0.6757488897622674 InChI=1S/C15H22O/c1-10-6-14(2,3)7-11-8-15(4,5)9-12(16)13(10)11/h8H,6-7,9H2,1-5H3 1592.0;1592.0;1044.0;960.0;1856.0;1044.0;1903.0;1408.0;1308.0;1044.0;1492.0;1244.0;1044.0;960.0;1044.0;1639.0;1539.0;796.0;696.0;1539.0;1244.0;1044.0;696.0;1244.0;843.0;743.0 2 79.0215:[C]([C])=[C]C([C])=O;79.054:[C]=[C]C([C])([C])[C];81.0696:[C]([C][C]([C])[C])=[C];83.0869:[C]([C])[C][C]([C])[C];93.0695:[C]([C]C([C])([C])[C])=[C];95.0855:[C]([C])=[C]C([C])([C])[C];103.0529:[C]1=[C]C([C])([C])[C][C][C]1;105.0693:[C]=1[C]C([C])([C])[C][C][C]1;107.086:[C]=1[C]C([C])([C])[C][C][C]1;109.102:C([C])([C]C([C])([C])[C])=[C];111.0806:[C]=[C]C([C])([C])[C][C]=O;117.0685:[C]=1[C]C([C])([C])[C]C(=[C])[C]1;119.0877:[C]=1[C]C([C])([C])[C]C(=[C])[C]1;121.1007:C=1([C])[C]C([C])([C])[C][C][C]1;123.0804:[C]([C])=[C]C([C])([C])[C][C]=O;130.0752:[C]([C])=C1[C]=[C]C([C])([C])[C][C]1;131.0856:[C]([C])=C1[C]=[C]C([C])([C])[C][C]1;133.1011:C=1([C])[C]C([C])([C])[C]C(=[C])[C]1;135.1169:C=1([C])[C]C([C])([C])[C]C(=[C])[C]1;145.1013:[C]([C])=C1C([C])=[C]C([C])([C])[C][C]1;159.117:[C]=1[C]C([C])([C])[C]C(=[C][C]([C])[C])[C]1;161.1318:[C]=1[C]C([C])([C])[C]C(=[C][C]([C])[C])[C]1;163.1127:[C]([C])=C1C([C])=[C]C([C])([C])[C]C1=O;173.132:[C]=1[C]C([C])([C])[C]C(=[C]C([C])([C])[C])[C]1;201.163:C=1([C])[C]C([C])([C])[C]C2=[C]C([C])([C])[C][C]C12;202.1665:C=1([C])[C]C([C])([C])[C]C2=[C]C([C])([C])[C][C]C12 218.167065324 CNP0428008 C15H22O 79.0215:[C5H5O-2H]+;79.054:[C6H9-2H]+;81.0696:[C6H9]+;83.0869:[C6H11]+;93.0695:[C7H11-2H]+;95.0855:[C7H11]+;103.0529:[C8H9-2H]+;105.0693:[C8H10-H]+;107.086:[C8H10]+H+;109.102:[C8H13]+;111.0806:[C7H9O+H]+H+;117.0685:[C9H11-2H]+;119.0877:[C9H11]+;121.1007:[C9H13]+;123.0804:[C8H11O]+;130.0752:[C10H12-2H]+;131.0856:[C10H12-H]+;133.1011:[C10H14-H]+;135.1169:[C10H14]+H+;145.1013:[C11H14-H]+;159.117:[C12H17-2H]+;161.1318:[C12H17]+;163.1127:[C11H14O]+H+;173.132:[C13H19-2H]+;201.163:[C15H22-H]+;202.1665:[C15H22]+ UHFFFAOYSA COADAVLDBCEBFE 756.9321356188921 79.0215_146.9;79.054_193.9;81.0696_323.2;83.0869_323.2;93.0695_323.2;95.0855_293.8;103.0529_155.7;105.0693_470.1;107.086_208.6;109.102_199.8;111.0806_675.8;117.0685_258.6;119.0877_138.1;121.1007_352.6;123.0804_117.5;130.0752_135.2;131.0856_293.8;133.1011_249.8;135.1169_185.1;145.1013_617.0;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 26 59 623 623_CNP0428008 0.8417655464873711 0.6754586482534397 InChI=1S/C15H22O/c1-9(2)12-6-5-10(3)13-8-15(16)11(4)14(13)7-12/h7,9-10,13H,5-6,8H2,1-4H3 1044.0;1244.0;796.0;696.0;1703.0;1492.0;796.0;1408.0;1244.0;1044.0;1656.0;1903.0;1408.0;1308.0;696.0;1244.0;1044.0;1144.0;1244.0;1091.0;1044.0;696.0;1244.0;843.0;743.0 2 79.0215:[C]1[C]C([C]=[C]1)=O;79.054:[C]([C])C(=[C])[C][C];81.0696:[C]([C])([C])C([C])=[C];83.0869:[C]([C])([C])C([C])=[C];91.0547:C1([C])=C([C])[C][C][C]1;93.0695:[C]([C])[C]([C])[C]=[C][C];95.0855:[C]([C])C(=[C])[C]([C])[C];105.0693:[C]1[C][C]([C])[C][C][C]=[C]1;107.086:[C]([C][C][C])C(=[C])[C][C];109.102:[C]([C][C][C])C(=[C])[C][C];111.0806:[C]([C])[C][C]C([C][C])=O;117.0685:[C]([C])[C]1[C][C]C([C])=C1[C];119.0877:[C]1[C][C]([C])[C]([C])[C][C]=[C]1;121.1007:[C]1[C][C]([C])[C]([C])[C][C]=[C]1;123.0804:[C]([C])[C]1[C]C(C([C])=[C]1)=O;131.0856:[C]1[C][C]([C])[C]C([C]=[C]1)=[C][C];133.1011:[C]1[C][C]([C])[C]C([C]=[C]1)=[C][C];135.1169:[C]1[C][C]([C])[C]C([C]=[C]1)=[C][C];145.1013:[C]1[C][C]([C])[C]([C])C([C]=[C]1)=[C][C];159.117:[C]1[C][C]([C])[C]2[C][C]C([C])=C2[C]=[C]1;161.1318:[C]1[C][C]([C])[C]C([C]=C1[C][C])=[C][C];163.1127:[C]([C])([C])[C]=[C]C1=C([C])C([C][C]1)=O;173.132:[C]1[C][C]([C])[C]([C])C([C]=C1[C][C])=[C][C];201.163:[C]1[C][C]([C])[C]2[C][C]C([C])=C2[C]=C1[C]([C])[C];202.1665:[C]1[C][C]([C])[C]2[C][C]C([C])=C2[C]=C1[C]([C])[C] 218.167065324 CNP0398648 C15H22O 79.0215:[C5H3O]+;79.054:[C6H9-2H]+;81.0696:[C6H10-H]+;83.0869:[C6H10]+H+;91.0547:[C7H7]+;93.0695:[C7H10-H]+;95.0855:[C7H12-H]+;105.0693:[C8H10-H]+;107.086:[C8H13-2H]+;109.102:[C8H13]+;111.0806:[C7H10O]+H+;117.0685:[C9H11-2H]+;119.0877:[C9H12-H]+;121.1007:[C9H12]+H+;123.0804:[C8H10O]+H+;131.0856:[C10H13-2H]+;133.1011:[C10H13]+;135.1169:[C10H13+H]+H+;145.1013:[C11H15-2H]+;159.117:[C12H15]+;161.1318:[C12H17]+;163.1127:[C11H14O]+H+;173.132:[C13H19-2H]+;201.163:[C15H22-H]+;202.1665:[C15H22]+ UHFFFAOYSA SWCMXVDXYDTWIO 756.6070250216708 79.0215_146.9;79.054_193.9;81.0696_323.2;83.0869_323.2;91.0547_734.6;93.0695_323.2;95.0855_293.8;105.0693_470.1;107.086_208.6;109.102_199.8;111.0806_675.8;117.0685_258.6;119.0877_138.1;121.1007_352.6;123.0804_117.5;131.0856_293.8;133.1011_249.8;135.1169_185.1;145.1013_617.0;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 25 59 623 623_CNP0398648 0.8312398727488566 0.6742810138993914 InChI=1S/C15H22O/c1-12-6-5-7-13(2)14(16)9-11-15(3,4)10-8-12/h7-9,11H,5-6,10H2,1-4H3 1044.0;1244.0;796.0;696.0;1244.0;1044.0;796.0;1539.0;1539.0;1244.0;796.0;1408.0;696.0;696.0;696.0;1244.0;1244.0;843.0;796.0;743.0;696.0;1903.0;1244.0;796.0 2 79.0215:[C]=[C]C([C]=[C])=O;79.054:[C]([C]=[C])[C]([C])[C];81.0696:[C]([C])C([C])=[C][C];83.0869:[C]([C])C([C])=[C][C];91.0547:[C]([C][C]=[C][C])[C]=[C];93.0695:[C]([C][C]=[C][C])[C]=[C];95.0855:[C]([C]=[C][C])[C]([C])[C];105.0693:[C]([C]=[C])C([C])([C])[C]=[C];107.086:[C]([C][C]=[C][C])C([C])=[C];109.102:[C]([C][C]=[C][C])C([C])=[C];111.0806:[C](=[C][C]=O)C([C])([C])[C];119.0877:[C]([C]=[C][C])C([C])([C])[C]=[C];121.1007:[C]([C]=[C][C])C([C])([C])[C]=[C];123.0804:[C][C][C]=C([C])C([C]=[C])=O;131.0856:[C]([C][C]=C([C])[C][C])C([C])=[C];133.1011:[C]([C])[C]=[C][C]C([C])([C])[C]=[C];135.1169:[C]([C]=C([C])[C])C([C])([C])[C]=[C];145.1013:[C]([C][C]=C([C])[C][C]=[C])C([C])=[C];159.117:[C]([C][C]=C([C])[C][C]=[C])C([C])=[C][C];161.1318:[C]([C][C]=[C][C])[C]=[C][C]C([C])([C])[C];163.1127:[C]([C][C]=C([C])C([C]=[C])=O)C([C])=[C];173.132:[C]([C][C]=[C][C])[C]=[C][C]C([C])([C])[C]=[C];201.163:[C]1[C][C]=C([C])[C][C]=[C]C([C])([C])[C][C]=C1[C];202.1665:[C]1[C][C]=C([C])[C][C]=[C]C([C])([C])[C][C]=C1[C] 218.167065324 CNP0275748 C15H22O 79.0215:[C5H3O]+;79.054:[C6H9-2H]+;81.0696:[C6H10-H]+;83.0869:[C6H10]+H+;91.0547:[C7H9-2H]+;93.0695:[C7H9]+;95.0855:[C7H12-H]+;105.0693:[C8H11-2H]+;107.086:[C8H12-H]+;109.102:[C8H12]+H+;111.0806:[C7H10O]+H+;119.0877:[C9H13-2H]+;121.1007:[C9H14-H]+;123.0804:[C8H10O]+H+;131.0856:[C10H13-2H]+;133.1011:[C10H15-2H]+;135.1169:[C10H16-H]+;145.1013:[C11H14-H]+;159.117:[C12H16-H]+;161.1318:[C12H18-H]+;163.1127:[C11H14O]+H+;173.132:[C13H19-2H]+;201.163:[C15H22-H]+;202.1665:[C15H22]+ UHFFFAOYSA GIHNTRQPEMKFKO 755.2879118124704 79.0215_146.9;79.054_193.9;81.0696_323.2;83.0869_323.2;91.0547_734.6;93.0695_323.2;95.0855_293.8;105.0693_470.1;107.086_208.6;109.102_199.8;111.0806_675.8;119.0877_138.1;121.1007_352.6;123.0804_117.5;131.0856_293.8;133.1011_249.8;135.1169_185.1;145.1013_617.0;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 24 59 623 623_CNP0275748 0.7847520181588655 0.6738788959298496 InChI=1S/C15H22O/c1-10(2)14(16)13-9-8-12-7-5-6-11(3)15(12,13)4/h7,11,13H,1,5-6,8-9H2,2-4H3 1244.0;1408.0;1044.0;1144.0;1244.0;1044.0;1144.0;1539.0;1291.0;1244.0;796.0;1091.0;696.0;696.0;696.0;1539.0;1244.0;843.0;796.0;743.0;1144.0;1903.0;796.0;696.0 2 79.0215:[C](=[C])C([C][C])=O;79.054:[C]1[C][C][C]([C])[C]1;81.0696:[C][C][C]=[C][C][C];83.0869:[C][C][C]=[C][C][C];91.0547:[C]1[C][C]=[C][C]([C])[C]1;93.0695:[C]1[C][C]=[C][C]([C])[C]1;95.0855:[C]1[C][C]=[C][C]([C])[C]1;105.0693:[C]([C])=C1[C][C][C][C]1[C];107.086:[C]1[C][C]=[C][C]([C])[C]1[C];109.102:[C]1[C][C]=[C][C]([C])[C]1[C];111.0806:[C]([C])[C]C(C(=[C])[C])=O;119.0877:[C]1[C][C]=C([C][C])[C]([C])[C]1;121.1007:[C]1[C][C]=C([C])[C]([C])[C]1[C];123.0804:[C]1[C]C(=[C])[C]([C])[C]1[C]=O;131.0856:[C]1[C][C][C]([C])[C]1[C]C(=[C])[C];133.1011:[C]1[C][C]=C2[C][C][C]C2([C])[C]1;135.1169:[C]1[C][C]=C2[C][C][C]C2([C])[C]1;145.1013:[C]1[C]C(=[C])[C]([C])[C]1[C]C(=[C])[C];159.117:[C]1[C][C]=C2[C][C][C]([C])C2([C])[C]1[C];161.1318:[C]1[C][C]=C2[C][C][C]([C])C2([C])[C]1[C];163.1127:[C]1[C]C(=[C])[C]([C])[C]1C(C(=[C])[C])=O;173.132:[C]1[C]C(=[C])C([C])([C][C])[C]1[C]C(=[C])[C];201.163:[C]1[C][C]=C2[C][C][C]([C]C(=[C])[C])C2([C])[C]1[C];202.1665:[C]1[C][C]=C2[C][C][C]([C]C(=[C])[C])C2([C])[C]1[C] 218.167065324 CNP0238267 C15H22O 79.0215:[C5H5O-2H]+;79.054:[C6H8-H]+;81.0696:[C6H9]+;83.0869:[C6H9+H]+H+;91.0547:[C7H9-2H]+;93.0695:[C7H9]+;95.0855:[C7H9+H]+H+;105.0693:[C8H11-2H]+;107.086:[C8H12-H]+;109.102:[C8H12]+H+;111.0806:[C7H10O]+H+;119.0877:[C9H13-2H]+;121.1007:[C9H14-H]+;123.0804:[C8H9O+H]+H+;131.0856:[C10H13-2H]+;133.1011:[C10H14-H]+;135.1169:[C10H14]+H+;145.1013:[C11H14-H]+;159.117:[C12H17-2H]+;161.1318:[C12H17]+;163.1127:[C11H14O]+H+;173.132:[C13H18-H]+;201.163:[C15H22-H]+;202.1665:[C15H22]+ UHFFFAOYSA BBPWHBFXPZVFJI 754.8374841194806 79.0215_146.9;79.054_193.9;81.0696_323.2;83.0869_323.2;91.0547_734.6;93.0695_323.2;95.0855_293.8;105.0693_470.1;107.086_208.6;109.102_199.8;111.0806_675.8;119.0877_138.1;121.1007_352.6;123.0804_117.5;131.0856_293.8;133.1011_249.8;135.1169_185.1;145.1013_617.0;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 24 59 623 623_CNP0238267 0.8778122177957649 0.6737764970159171 InChI=1S/C15H22O/c1-9-5-6-11-12(13(9)16)14(2,3)7-10-8-15(10,11)4/h9-10H,5-8H2,1-4H3 1492.0;1492.0;1392.0;1392.0;1492.0;1244.0;1044.0;1492.0;1392.0;796.0;1592.0;1244.0;1044.0;1144.0;1392.0;1244.0;796.0;696.0;1244.0;1539.0;796.0;696.0;1244.0;843.0;743.0 2 79.0215:[C]([C])C([C]=[C])=O;79.054:[C]([C])=[C][C]([C])[C];81.0696:[C]([C])=[C][C]([C])[C];83.0869:[C]([C][C]([C])[C])[C];91.0547:[C]1([C])[C]C1([C])[C]=[C];93.0695:[C]1([C][C][C])[C][C]1[C];95.0855:[C]1([C][C][C])[C][C]1[C];105.0693:[C]1([C])[C]C1([C])C([C])=[C];107.086:[C]1([C])[C]C1([C])C([C])=[C];109.102:[C]1([C][C]([C])[C])[C][C]1[C];111.0806:[C]([C])=C([C]=O)[C]([C])[C];117.0685:[C]12[C][C]([C])[C]=[C]C2([C])[C]1;119.0877:[C]12[C][C]([C])[C]=[C]C2([C])[C]1;121.1007:[C]12[C][C]([C])[C]=[C]C2([C])[C]1;123.0804:[C]([C])C(C(=[C])[C]([C])[C])=O;131.0856:[C]12[C][C]([C])[C]=C([C])C2([C])[C]1;133.1011:[C]12[C]C([C])([C])[C]=[C]C2([C])[C]1;135.1169:[C]12[C]C([C])([C])[C]=[C]C2([C])[C]1;145.1013:[C]([C])C1=[C][C]([C])[C][C]2[C]C21[C];159.117:[C]12[C]C([C])([C])C(=C([C])C2([C])[C]1)[C];161.1318:[C]([C])C1=[C]C([C])([C])[C][C]2[C]C21[C];163.1127:[C]1[C][C]([C])C([C]=C1C2([C])[C][C]2)=O;173.132:[C]([C][C])C1=[C]C([C])([C])[C][C]2[C]C21[C];201.163:[C]1[C][C]([C])[C]C2=C1C3([C])[C][C]3[C]C2([C])[C];202.1665:[C]1[C][C]([C])[C]C2=C1C3([C])[C][C]3[C]C2([C])[C] 218.167065324 CNP0291067 C15H22O 79.0215:[C5H4O-H]+;79.054:[C6H8-H]+;81.0696:[C6H8]+H+;83.0869:[C6H11]+;91.0547:[C7H8-H]+;93.0695:[C7H11-2H]+;95.0855:[C7H11]+;105.0693:[C8H10-H]+;107.086:[C8H10]+H+;109.102:[C8H14-H]+;111.0806:[C7H8O+2H]+H+;117.0685:[C9H11-2H]+;119.0877:[C9H11]+;121.1007:[C9H11+H]+H+;123.0804:[C8H10O]+H+;131.0856:[C10H13-2H]+;133.1011:[C10H14-H]+;135.1169:[C10H14]+H+;145.1013:[C11H15-2H]+;159.117:[C12H16-H]+;161.1318:[C12H18-H]+;163.1127:[C11H14O]+H+;173.132:[C13H19-2H]+;201.163:[C15H22-H]+;202.1665:[C15H22]+ UHFFFAOYSA GGVZJDBDOZDSMR 754.7227831857724 79.0215_146.9;79.054_193.9;81.0696_323.2;83.0869_323.2;91.0547_734.6;93.0695_323.2;95.0855_293.8;105.0693_470.1;107.086_208.6;109.102_199.8;111.0806_675.8;117.0685_258.6;119.0877_138.1;121.1007_352.6;123.0804_117.5;131.0856_293.8;133.1011_249.8;135.1169_185.1;145.1013_617.0;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 25 59 623 623_CNP0291067 0.9137191758277265 0.6737492567722734 InChI=1S/C15H22O/c1-11-5-4-6-12(2)9-14-13(8-7-11)15(14,3)10-16/h5,9-10,13-14H,4,6-8H2,1-3H3 1244.0;1244.0;796.0;696.0;1244.0;1044.0;796.0;1244.0;1244.0;1244.0;796.0;796.0;696.0;796.0;696.0;796.0;1244.0;843.0;796.0;743.0;696.0;1244.0;796.0 2 79.0215:[C]1([C])[C][C]1[C]=O;79.054:[C]([C][C])=[C][C][C];81.0696:[C]([C])=C([C])[C][C];83.0869:[C]([C])=C([C])[C][C];91.0547:[C]([C][C]C([C])=[C])=[C];93.0695:[C]([C][C]C([C])=[C])=[C];95.0855:[C]([C][C])=C([C])[C][C];105.0693:C([C])([C])=[C][C]1[C][C]1[C];107.086:[C]([C][C]C([C])=[C])=[C][C];109.102:[C]([C][C]C([C])=[C])=[C][C];111.0806:[C]([C])[C]1[C]C1([C])[C]=O;119.0877:[C]([C][C]C([C])=[C])=[C][C][C];121.1007:[C]([C][C]C([C])=[C])=C([C])[C];123.0804:[C]([C])=[C][C]1[C]C1([C])[C]=O;133.1011:[C]([C])C([C])=[C][C]1[C]([C])[C]1[C];135.1169:[C]([C][C]C([C])=[C])=C([C])[C][C];145.1013:[C]=1[C][C]C([C])=[C][C][C][C][C][C]1;159.117:[C]([C]C([C])=[C])[C]1[C]([C]=[C][C])[C]1[C];161.1318:[C]=1[C][C]C([C])=[C][C][C][C][C]C1[C];163.1127:[C]([C])C([C])=[C][C]1[C]([C])C1([C])[C]=O;173.132:[C]=1[C][C]C([C])=[C][C]2[C]([C][C][C]1)[C]2[C];201.163:[C]=1[C][C]C([C])=[C][C]2[C]([C][C]C1[C])C2([C])[C];202.1665:[C]=1[C][C]C([C])=[C][C]2[C]([C][C]C1[C])C2([C])[C] 218.167065324 CNP0155796 C15H22O 79.0215:[C5H5O-2H]+;79.054:[C6H9-2H]+;81.0696:[C6H10-H]+;83.0869:[C6H10]+H+;91.0547:[C7H9-2H]+;93.0695:[C7H9]+;95.0855:[C7H12-H]+;105.0693:[C8H11-2H]+;107.086:[C8H12-H]+;109.102:[C8H12]+H+;111.0806:[C7H10O]+H+;119.0877:[C9H13-2H]+;121.1007:[C9H14-H]+;123.0804:[C8H10O]+H+;133.1011:[C10H15-2H]+;135.1169:[C10H16-H]+;145.1013:[C11H15-2H]+;159.117:[C12H17-2H]+;161.1318:[C12H18-H]+;163.1127:[C11H16O-H]+;173.132:[C13H18-H]+;201.163:[C15H22-H]+;202.1665:[C15H22]+ UHFFFAOYSA PLERVCQIUZNKMR 754.6922703486691 79.0215_146.9;79.054_193.9;81.0696_323.2;83.0869_323.2;91.0547_734.6;93.0695_323.2;95.0855_293.8;105.0693_470.1;107.086_208.6;109.102_199.8;111.0806_675.8;119.0877_138.1;121.1007_352.6;123.0804_117.5;133.1011_249.8;135.1169_185.1;145.1013_617.0;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 23 59 623 623_CNP0155796 0.8234647371625234 0.6724861690769465 InChI=1S/C15H22O/c1-9-5-6-11-12(9)13(16)14(2,3)7-10-8-15(10,11)4/h9-10H,5-8H2,1-4H3 1492.0;796.0;696.0;1392.0;1492.0;1244.0;1044.0;1492.0;1392.0;796.0;1392.0;1244.0;1044.0;1144.0;1044.0;1244.0;796.0;696.0;1539.0;1539.0;1439.0;696.0;1244.0;843.0;743.0 2 79.0215:[C]([C])C(=[C])[C]=O;79.054:[C]1[C][C]([C])[C]=[C]1;81.0696:[C]1[C][C]([C])[C]=[C]1;83.0869:[C]([C][C]([C])[C])[C];91.0547:[C]1([C])[C]C1([C])[C]=[C];93.0695:[C]1([C][C][C])[C][C]1[C];95.0855:[C]1([C][C][C])[C][C]1[C];105.0693:[C]1([C])[C]C1([C])C([C])=[C];107.086:[C]1([C])[C]C1([C])C([C])=[C];109.102:[C]1([C][C]([C])[C])[C][C]1[C];111.0806:[C]([C]C([C])([C])[C]=O)[C];117.0685:[C]1[C][C][C]=C1C2([C])[C][C]2;119.0877:[C]1[C][C][C]=C1C2([C])[C][C]2;121.1007:[C]1[C][C][C]=C1C2([C])[C][C]2;123.0804:[C]1([C][C]([C])[C]=O)[C][C]1[C];131.0856:[C]1[C][C][C]=C1C2([C])[C][C]2[C];133.1011:[C]1[C][C]([C])[C]=C1C2([C])[C][C]2;135.1169:[C]1[C][C]([C])[C]=C1C2([C])[C][C]2;145.1013:[C]1[C][C]([C])C(=C1C2([C])[C][C]2)[C];159.117:[C]12[C]C([C])([C])[C][C]=C([C])C2([C])[C]1;161.1318:[C]12[C]C([C])([C])[C][C]=C([C])C2([C])[C]1;163.1127:[C]1[C][C]([C])C(=C1C2([C])[C][C]2)[C]=O;173.132:[C]1[C][C][C]=C1C2([C])[C][C]2[C][C]([C])[C];201.163:[C]1[C][C]([C])C2=C1C3([C])[C][C]3[C]C([C])([C])[C]2;202.1665:[C]1[C][C]([C])C2=C1C3([C])[C][C]3[C]C([C])([C])[C]2 218.167065324 CNP0209076 C15H22O 79.0215:[C5H4O-H]+;79.054:[C6H8-H]+;81.0696:[C6H8]+H+;83.0869:[C6H11]+;91.0547:[C7H8-H]+;93.0695:[C7H11-2H]+;95.0855:[C7H11]+;105.0693:[C8H10-H]+;107.086:[C8H10]+H+;109.102:[C8H14-H]+;111.0806:[C7H11O]+;117.0685:[C9H11-2H]+;119.0877:[C9H11]+;121.1007:[C9H11+H]+H+;123.0804:[C8H11O]+;131.0856:[C10H13-2H]+;133.1011:[C10H14-H]+;135.1169:[C10H14]+H+;145.1013:[C11H14-H]+;159.117:[C12H16-H]+;161.1318:[C12H16]+H+;163.1127:[C11H14O]+H+;173.132:[C13H19-2H]+;201.163:[C15H22-H]+;202.1665:[C15H22]+ UHFFFAOYSA RGESNQJVOSGLKA 753.277437588775 79.0215_146.9;79.054_193.9;81.0696_323.2;83.0869_323.2;91.0547_734.6;93.0695_323.2;95.0855_293.8;105.0693_470.1;107.086_208.6;109.102_199.8;111.0806_675.8;117.0685_258.6;119.0877_138.1;121.1007_352.6;123.0804_117.5;131.0856_293.8;133.1011_249.8;135.1169_185.1;145.1013_617.0;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 25 59 623 623_CNP0209076 0.8704193596718208 0.6720413267748 InChI=1S/C15H22O/c1-9(2)13-8-14-10(3)5-6-12(14)11(4)7-15(13)16/h8,10-12H,5-7H2,1-4H3 1244.0;1044.0;960.0;1060.0;1903.0;796.0;696.0;1539.0;1244.0;1244.0;1044.0;1044.0;960.0;1060.0;696.0;1244.0;1244.0;843.0;796.0;743.0;796.0;1244.0;1044.0;796.0 2 79.0215:[C]([C])=[C]C([C])=O;79.054:[C]1[C][C]C(=[C])[C]1;81.0696:[C]1[C][C]([C])[C][C]1;83.0869:[C]1[C][C]([C])[C][C]1;91.0547:C([C])([C])=C([C])[C][C];93.0695:[C]1[C][C]([C])C(=[C])[C]1;95.0855:[C]1[C][C]([C])C(=[C])[C]1;105.0693:[C]1[C][C]C(=[C])[C]1[C][C];107.086:[C]1[C][C]C(=[C])[C]1[C][C];109.102:[C]1[C][C]([C])[C][C]1[C][C];111.0806:C([C])([C])=C([C])C([C])=O;119.0877:[C]1[C][C]C(=[C])[C]1[C]([C])[C];121.1007:[C]1[C][C]([C])C(=[C])[C]1[C][C];123.0804:C([C])([C])=[C]C([C][C][C])=O;131.0856:[C]1[C][C]([C])C(=[C][C]=[C][C])[C]1;133.1011:[C]1[C][C]([C])C(=[C][C]=[C][C])[C]1;135.1169:[C]1[C][C]([C])C(=[C])[C]1[C]([C])[C];145.1013:C([C])([C])=C1[C]=[C][C][C]([C])[C][C]1;159.117:[C]1[C][C]([C])C(=[C][C]=[C][C])[C]1[C][C];161.1318:[C]1[C][C]([C])C(=[C][C]=[C][C])[C]1[C][C];163.1127:C([C])([C])=C1[C]=[C][C][C]([C])[C]C1=O;173.132:[C]1[C][C]([C])C(=[C][C]=[C][C])[C]1[C]([C])[C];201.163:[C]1[C][C]([C])C2=[C]C(=C([C])[C])[C][C][C]([C])[C]12;202.1665:[C]1[C][C]([C])C2=[C]C(=C([C])[C])[C][C][C]([C])[C]12 218.167065324 CNP0291462 C15H22O 79.0215:[C5H5O-2H]+;79.054:[C6H7]+;81.0696:[C6H9]+;83.0869:[C6H9+H]+H+;91.0547:[C7H9-2H]+;93.0695:[C7H10-H]+;95.0855:[C7H10]+H+;105.0693:[C8H11-2H]+;107.086:[C8H11]+;109.102:[C8H13]+;111.0806:[C7H9O+H]+H+;119.0877:[C9H13-2H]+;121.1007:[C9H14-H]+;123.0804:[C8H12O-H]+;131.0856:[C10H13-2H]+;133.1011:[C10H13]+;135.1169:[C10H16-H]+;145.1013:[C11H14-H]+;159.117:[C12H17-2H]+;161.1318:[C12H17]+;163.1127:[C11H14O]+H+;173.132:[C13H19-2H]+;201.163:[C15H22-H]+;202.1665:[C15H22]+ UHFFFAOYSA QOVRUHNFLAHBBB 752.7791527393604 79.0215_146.9;79.054_193.9;81.0696_323.2;83.0869_323.2;91.0547_734.6;93.0695_323.2;95.0855_293.8;105.0693_470.1;107.086_208.6;109.102_199.8;111.0806_675.8;119.0877_138.1;121.1007_352.6;123.0804_117.5;131.0856_293.8;133.1011_249.8;135.1169_185.1;145.1013_617.0;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 24 59 623 623_CNP0291462 0.8378798567467233 0.6714728632982668 InChI=1S/C15H22O/c1-11-12-7-8-15(9-12,10-16)14(11,2)13-5-3-4-6-13/h10,12-13H,1,3-9H2,2H3 1244.0;1044.0;1144.0;1244.0;1044.0;796.0;1244.0;1244.0;1244.0;1044.0;1044.0;1144.0;696.0;1508.0;796.0;796.0;843.0;696.0;743.0;696.0;1244.0;1044.0;1144.0 2 79.054:[C]1[C][C][C]([C]1)[C];81.0696:[C]1[C][C][C]([C]1)[C];83.0869:[C]1[C][C][C]([C]1)[C];91.0547:[C]1[C][C]([C][C]1)[C]=[C];93.0695:[C]1[C][C]([C][C]1)[C]=[C];95.0855:[C]1[C][C][C]([C]1)[C][C];105.0693:[C]1[C][C][C]([C]1)[C][C]=[C];107.086:[C]1[C][C][C]([C]1)[C][C]=[C];109.102:[C]1[C][C][C]([C]1)[C][C]=[C];111.0806:[C]1[C][C]([C][C]1[C]=O)[C];119.0877:[C]1[C][C]2[C][C]1[C]([C])C2=[C];121.1007:[C]1[C][C]2[C][C]1[C]([C])C2=[C];123.0804:[C]1[C][C]([C][C]1[C]=O)[C]=[C];131.0856:[C]1[C][C]2[C][C]1C([C])(C2=[C])[C];133.1011:[C]1[C][C]2[C][C]1C([C])(C2=[C])[C];135.1169:[C]1[C][C]2[C][C]1C([C])(C2=[C])[C];145.1013:[C]1[C][C]2[C][C]1C([C])(C2=[C])[C][C];159.117:[C]([C])[C]C1([C])C(=[C])[C]2[C][C][C]1[C]2;161.1318:[C]([C])[C]C1([C])C(=[C])[C]2[C][C][C]1[C]2;163.1127:[C]1[C][C]2[C]C1([C]=O)C([C])(C2=[C])[C];173.132:[C]1[C][C][C]([C]1)[C]2C(=[C])[C]3[C][C][C]2[C]3;201.163:[C]1[C][C][C]([C]1)C2([C])C(=[C])[C]3[C][C]C2([C]3)[C];202.1665:[C]1[C][C][C]([C]1)C2([C])C(=[C])[C]3[C][C]C2([C]3)[C] 218.167065324 CNP0398898 C15H22O 79.054:[C6H9-2H]+;81.0696:[C6H9]+;83.0869:[C6H9+H]+H+;91.0547:[C7H9-2H]+;93.0695:[C7H9]+;95.0855:[C7H12-H]+;105.0693:[C8H11-2H]+;107.086:[C8H11]+;109.102:[C8H11+H]+H+;111.0806:[C7H8O+2H]+H+;119.0877:[C9H12-H]+;121.1007:[C9H12]+H+;123.0804:[C8H10O]+H+;131.0856:[C10H13-2H]+;133.1011:[C10H13]+;135.1169:[C10H13+H]+H+;145.1013:[C11H15-2H]+;159.117:[C12H17-2H]+;161.1318:[C12H17]+;163.1127:[C11H14O]+H+;173.132:[C13H18-H]+;201.163:[C15H22-H]+;202.1665:[C15H22]+ UHFFFAOYSA IMYOTFHEEDHDJO 752.1423950919079 79.054_193.9;81.0696_323.2;83.0869_323.2;91.0547_734.6;93.0695_323.2;95.0855_293.8;105.0693_470.1;107.086_208.6;109.102_199.8;111.0806_675.8;119.0877_138.1;121.1007_352.6;123.0804_117.5;131.0856_293.8;133.1011_249.8;135.1169_185.1;145.1013_617.0;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 23 59 623 623_CNP0398898 0.7938200526530754 0.6713584808228938 InChI=1S/C15H22O/c1-11-5-4-6-12(16)8-10-14-13(9-7-11)15(14,2)3/h5,8,10,13-14H,4,6-7,9H2,1-3H3 1244.0;1044.0;796.0;696.0;1244.0;796.0;696.0;1244.0;1244.0;1244.0;796.0;796.0;696.0;796.0;696.0;1244.0;1244.0;843.0;796.0;743.0;696.0;1244.0;796.0 2 79.0215:[C]([C][C][C]=O)=[C];79.054:[C](=[C])[C]1[C][C]1[C];81.0696:[C]([C])=C([C])[C][C];83.0869:[C]([C])=C([C])[C][C];91.0547:[C](=[C])[C]1[C]([C])[C]1[C];93.0695:[C](=[C])[C]1[C]C1([C])[C];95.0855:[C](=[C])[C]1[C]C1([C])[C];105.0693:[C]([C])[C]1[C]([C]=[C])[C]1[C];107.086:[C](=[C])[C]1[C]([C])C1([C])[C];109.102:[C](=[C])[C]1[C]([C])C1([C])[C];111.0806:[C]([C][C][C]=O)=C([C])[C];119.0877:[C]([C][C]=[C])[C]1[C]C1([C])[C];121.1007:[C]([C])[C]1[C]([C]=[C])C1([C])[C];123.0804:[C]([C][C]C([C]=[C])=O)=[C][C];133.1011:[C]([C])=[C][C][C][C]1[C]C1([C])[C];135.1169:[C]([C]C([C])=[C])[C]1[C]C1([C])[C];145.1013:[C]([C][C]=[C])[C]1[C]([C]=[C])C1([C])[C];159.117:[C]([C])=[C][C][C][C]1[C]([C]=[C])C1([C])[C];161.1318:[C]([C]C([C])=[C])[C]1[C]([C]=[C])C1([C])[C];163.1127:[C]([C])C([C]=[C][C]1[C]([C])C1([C])[C])=O;173.132:[C]([C][C])=[C][C][C][C]1[C]([C]=[C])C1([C])[C];201.163:[C]=1[C][C][C][C]=[C][C]2[C]([C][C]C1[C])C2([C])[C];202.1665:[C]=1[C][C][C][C]=[C][C]2[C]([C][C]C1[C])C2([C])[C] 218.167065324 CNP0370662 C15H22O 79.0215:[C5H5O-2H]+;79.054:[C6H7]+;81.0696:[C6H10-H]+;83.0869:[C6H10]+H+;91.0547:[C7H9-2H]+;93.0695:[C7H10-H]+;95.0855:[C7H10]+H+;105.0693:[C8H11-2H]+;107.086:[C8H12-H]+;109.102:[C8H12]+H+;111.0806:[C7H10O]+H+;119.0877:[C9H13-2H]+;121.1007:[C9H14-H]+;123.0804:[C8H10O]+H+;133.1011:[C10H15-2H]+;135.1169:[C10H16-H]+;145.1013:[C11H15-2H]+;159.117:[C12H17-2H]+;161.1318:[C12H18-H]+;163.1127:[C11H16O-H]+;173.132:[C13H19-2H]+;201.163:[C15H22-H]+;202.1665:[C15H22]+ UHFFFAOYSA WCZCSOXIWRFHNZ 752.0142709134251 79.0215_146.9;79.054_193.9;81.0696_323.2;83.0869_323.2;91.0547_734.6;93.0695_323.2;95.0855_293.8;105.0693_470.1;107.086_208.6;109.102_199.8;111.0806_675.8;119.0877_138.1;121.1007_352.6;123.0804_117.5;133.1011_249.8;135.1169_185.1;145.1013_617.0;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 23 59 623 623_CNP0370662 0.8286989543870141 0.6712194062622411 InChI=1S/C15H22O/c1-10(2)12-8-14(16)13-7-5-6-11(3)15(13,4)9-12/h7,11-12H,1,5-6,8-9H2,2-4H3 1244.0;1492.0;796.0;696.0;1244.0;1044.0;1144.0;1539.0;1244.0;1244.0;796.0;1044.0;696.0;696.0;696.0;1244.0;1539.0;843.0;796.0;743.0;1144.0;1903.0;1244.0;1044.0 2 79.0215:[C](=[C])[C][C][C]=O;79.054:[C]([C])[C]([C])[C]=[C];81.0696:C(=[C])([C])[C]([C])[C];83.0869:C(=[C])([C])[C]([C])[C];91.0547:[C]1[C][C]=[C][C]([C])[C]1;93.0695:[C]1[C][C]=[C][C]([C])[C]1;95.0855:[C]1[C][C]=[C][C]([C])[C]1;105.0693:[C]1[C][C]=[C]C([C])([C])[C]1;107.086:[C]1[C][C]=[C][C]([C])[C]1[C];109.102:[C]1[C][C]=[C][C]([C])[C]1[C];111.0806:C(=[C])([C])[C]([C][C]=O)[C];119.0877:[C]1[C][C]=C([C])[C]([C])[C]1[C];121.1007:[C]1[C][C]=[C]C([C])([C])[C]1[C];123.0804:[C]1[C][C]=C([C]=O)[C]([C])[C]1;131.0856:C(=[C])([C])[C]1[C][C][C][C]([C])[C]1;133.1011:[C]1[C][C]=[C]C([C])([C][C])[C]1[C];135.1169:[C]1[C][C]=[C]C([C])([C][C])[C]1[C];145.1013:C(=[C])([C])[C]1[C][C]C(=[C])[C]([C])[C]1;159.117:[C]1[C][C]=[C]C([C])([C][C][C]=[C])[C]1[C];161.1318:[C]1[C][C]=[C]C([C])([C][C][C]=[C])[C]1[C];163.1127:C(=[C])([C])[C]1[C]C(C(=[C])[C]([C])[C]1)=O;173.132:[C]1[C][C]=[C]C([C])([C][C]([C])[C]=[C])[C]1[C];201.163:[C]1[C][C]=C2[C][C][C]([C]C2([C])[C]1[C])C(=[C])[C];202.1665:[C]1[C][C]=C2[C][C][C]([C]C2([C])[C]1[C])C(=[C])[C] 218.167065324 CNP0187345 C15H22O 79.0215:[C5H5O-2H]+;79.054:[C6H8-H]+;81.0696:[C6H10-H]+;83.0869:[C6H10]+H+;91.0547:[C7H9-2H]+;93.0695:[C7H9]+;95.0855:[C7H9+H]+H+;105.0693:[C8H11-2H]+;107.086:[C8H12-H]+;109.102:[C8H12]+H+;111.0806:[C7H10O]+H+;119.0877:[C9H12-H]+;121.1007:[C9H14-H]+;123.0804:[C8H9O+H]+H+;131.0856:[C10H13-2H]+;133.1011:[C10H15-2H]+;135.1169:[C10H15]+;145.1013:[C11H14-H]+;159.117:[C12H17-2H]+;161.1318:[C12H17]+;163.1127:[C11H14O]+H+;173.132:[C13H19-2H]+;201.163:[C15H22-H]+;202.1665:[C15H22]+ UHFFFAOYSA BSUGIIZTULADOL 751.8584881873268 79.0215_146.9;79.054_193.9;81.0696_323.2;83.0869_323.2;91.0547_734.6;93.0695_323.2;95.0855_293.8;105.0693_470.1;107.086_208.6;109.102_199.8;111.0806_675.8;119.0877_138.1;121.1007_352.6;123.0804_117.5;131.0856_293.8;133.1011_249.8;135.1169_185.1;145.1013_617.0;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 24 59 623 623_CNP0187345 0.9265869587649107 0.6708441993460174 InChI=1S/C15H22O/c1-10(2)13-6-4-11(3)14-7-5-12(9-16)8-15(13)14/h8-9,11,13-15H,1,4-7H2,2-3H3 1492.0;1044.0;796.0;696.0;1539.0;1244.0;1044.0;1244.0;1244.0;1244.0;1044.0;1044.0;796.0;696.0;1656.0;796.0;1244.0;843.0;1044.0;743.0;1144.0;1244.0;1044.0;796.0 2 79.0215:[C](=[C][C][C])[C]=O;79.054:[C]1[C][C]=[C][C][C]1;81.0696:[C]([C])[C]C(=[C])[C];83.0869:[C]([C])[C]C(=[C])[C];91.0547:[C]1[C]C(=[C][C][C]1)[C];93.0695:[C]([C][C][C])[C][C]=[C];95.0855:[C]([C][C][C])[C][C]=[C];105.0693:[C]1[C][C]=[C][C][C]1[C][C];107.086:[C]1[C][C]=[C][C][C]1[C][C];109.102:[C]([C][C][C])[C]C(=[C])[C];111.0806:[C]([C][C][C]=O)[C][C][C];119.0877:[C]1[C][C]([C])[C][C][C]1[C]=[C];121.1007:[C]1[C][C]([C])[C][C][C]1[C]=[C];123.0804:[C]1[C]C(=[C][C][C]1[C])[C]=O;131.0856:[C]1[C][C]=[C][C]([C]C(=[C])[C])[C]1;133.1011:[C]1[C][C]=[C][C]([C]C(=[C])[C])[C]1;135.1169:[C]1[C][C]([C])[C][C][C]1C(=[C])[C];145.1013:[C]1[C][C]=[C][C]([C]([C])C(=[C])[C])[C]1;159.117:[C]1[C][C]=[C][C]([C]C(=[C])[C])[C]1[C][C];161.1318:[C]1[C][C]=[C][C]([C]C(=[C])[C])[C]1[C][C];163.1127:[C]1[C]C(=[C][C]([C]C(=[C])[C])[C]1)[C]=O;173.132:[C]1[C][C]([C])[C]2[C][C][C]=[C][C]2[C]1[C]=[C];201.163:[C]1[C][C]([C])[C]2[C][C]C(=[C][C]2[C]1C(=[C])[C])[C];202.1665:[C]1[C][C]([C])[C]2[C][C]C(=[C][C]2[C]1C(=[C])[C])[C] 218.167065324 CNP0348447 C15H22O 79.0215:[C5H4O-H]+;79.054:[C6H7]+;81.0696:[C6H10-H]+;83.0869:[C6H10]+H+;91.0547:[C7H8-H]+;93.0695:[C7H11-2H]+;95.0855:[C7H11]+;105.0693:[C8H11-2H]+;107.086:[C8H11]+;109.102:[C8H14-H]+;111.0806:[C7H10O]+H+;119.0877:[C9H13-2H]+;121.1007:[C9H13]+;123.0804:[C8H9O+H]+H+;131.0856:[C10H13-2H]+;133.1011:[C10H13]+;135.1169:[C10H16-H]+;145.1013:[C11H15-2H]+;159.117:[C12H17-2H]+;161.1318:[C12H17]+;163.1127:[C11H14O]+H+;173.132:[C13H18-H]+;201.163:[C15H22-H]+;202.1665:[C15H22]+ UHFFFAOYSA LVCGZHGCDKOJFV 751.438204592786 79.0215_146.9;79.054_193.9;81.0696_323.2;83.0869_323.2;91.0547_734.6;93.0695_323.2;95.0855_293.8;105.0693_470.1;107.086_208.6;109.102_199.8;111.0806_675.8;119.0877_138.1;121.1007_352.6;123.0804_117.5;131.0856_293.8;133.1011_249.8;135.1169_185.1;145.1013_617.0;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 24 59 623 623_CNP0348447 0.9500429853397524 0.670276533032597 InChI=1S/C15H22O/c1-11(2)9-15(16)10-13(4)14-7-5-12(3)6-8-14/h5,9-10,14H,6-8H2,1-4H3 1160.0;796.0;696.0;696.0;1244.0;348.0;1291.0;1455.0;1160.0;1355.0;960.0;1060.0;348.0;896.0;1539.0;796.0;696.0;843.0;348.0;743.0;1539.0;348.0 2 79.0215:[C]([C])=[C]C([C])=O;79.054:[C]1[C]=[C][C][C][C]1;81.0696:[C]1[C]=[C][C][C][C]1;83.0869:[C][C]=C([C])[C][C];93.0695:[C]([C])[C]([C])C([C])=[C];95.0855:[C]1[C]=C([C])[C][C][C]1;105.0693:[C]1[C]=[C][C][C][C]1[C][C];107.086:[C]1[C]=[C][C][C][C]1[C][C];109.102:[C]1[C]=[C][C][C][C]1[C][C];111.0806:[C]([C])=[C]C([C]=[C][C])=O;119.0877:[C]1[C]=[C][C][C][C]1C([C])=[C];121.1007:[C]1[C]=[C][C][C][C]1C([C])=[C];123.0804:C([C])([C])=[C]C([C]=[C][C])=O;133.1011:C([C])([C])=[C][C][C]=C([C])[C][C];135.1169:[C]1[C]=C([C])[C][C][C]1C([C])=[C];145.1013:[C]1[C]=C([C])[C][C][C]1C([C])=[C][C];159.117:[C]1[C]=C([C])[C][C][C]1C([C])=[C][C][C];161.1318:[C]1[C]=C([C])[C][C][C]1C([C])=[C][C][C];163.1127:[C]1[C]=C([C])[C][C][C]1C([C])=[C][C]=O;173.132:[C]([C]=[C][C])[C]C([C])=[C][C][C]=C([C])[C];201.163:[C]1[C]=C([C])[C][C][C]1C([C])=[C][C][C]=C([C])[C];202.1665:[C]1[C]=C([C])[C][C][C]1C([C])=[C][C][C]=C([C])[C] 218.167065324 CNP0304126 C15H22O 79.0215:[C5H5O-2H]+;79.054:[C6H8-H]+;81.0696:[C6H8]+H+;83.0869:[C6H10]+H+;93.0695:[C7H11-2H]+;95.0855:[C7H11]+;105.0693:[C8H11-2H]+;107.086:[C8H11]+;109.102:[C8H11+H]+H+;111.0806:[C7H8O+2H]+H+;119.0877:[C9H12-H]+;121.1007:[C9H12]+H+;123.0804:[C8H11O]+;133.1011:[C10H14-H]+;135.1169:[C10H15]+;145.1013:[C11H15-2H]+;159.117:[C12H16-H]+;161.1318:[C12H16]+H+;163.1127:[C11H15O]+;173.132:[C13H18-H]+;201.163:[C15H22-H]+;202.1665:[C15H22]+ UHFFFAOYSA OJEFBZMKKJTKKK 750.8023398781768 79.0215_146.9;79.054_193.9;81.0696_323.2;83.0869_323.2;93.0695_323.2;95.0855_293.8;105.0693_470.1;107.086_208.6;109.102_199.8;111.0806_675.8;119.0877_138.1;121.1007_352.6;123.0804_117.5;133.1011_249.8;135.1169_185.1;145.1013_617.0;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 22 59 623 623_CNP0304126 0.806639744456876 0.6699998923540612 InChI=1S/C15H22O/c1-11-5-4-7-15(3)8-6-13(9-14(11)15)12(2)10-16/h10,13H,2,4-9H2,1,3H3 1244.0;1044.0;1044.0;1244.0;1044.0;1144.0;1244.0;1244.0;1244.0;796.0;1044.0;696.0;960.0;696.0;796.0;1244.0;843.0;796.0;743.0;1392.0;1903.0;1244.0;796.0 2 79.054:[C][C][C]([C])[C]=[C];81.0696:[C][C][C]([C])[C]=[C];83.0869:[C][C][C][C]([C])[C];91.0547:[C]1[C][C][C]([C])[C]=[C]1;93.0695:[C]1[C][C][C]([C])[C]=[C]1;95.0855:[C]1[C][C][C]([C])[C]=[C]1;105.0693:[C]1[C][C][C]([C])C([C])=[C]1;107.086:[C]1[C][C][C]([C])[C]=C1[C];109.102:[C]1[C][C][C]([C])[C]=C1[C];111.0806:[C][C][C]([C])C(=[C])[C]=O;119.0877:[C]1[C][C]C([C])([C][C])[C]=[C]1;121.1007:[C]1[C][C]C([C])([C])[C]=C1[C];123.0804:[C]([C][C]C(=[C])[C]=O)[C][C];131.0856:[C]1[C][C]([C][C][C]1[C])C(=[C])[C];133.1011:[C]1[C][C]C([C])([C][C])C([C])=[C]1;135.1169:[C]1[C][C]C([C])([C])C([C])=C1[C];145.1013:[C]1[C][C]([C]C(=[C][C])[C]1[C])[C]=[C];159.117:[C]1[C][C][C]([C])C([C][C][C]=[C])=C1[C];161.1318:[C]1[C][C][C]([C])C([C][C][C]=[C])=C1[C];163.1127:[C]1[C][C]([C][C]C1([C])[C])C(=[C])[C]=O;173.132:[C]1[C][C]C2([C])[C][C][C]([C]C2=[C]1)[C]=[C];201.163:[C]1[C][C]C2([C])[C][C][C]([C]C2=C1[C])C(=[C])[C];202.1665:[C]1[C][C]C2([C])[C][C][C]([C]C2=C1[C])C(=[C])[C] 218.167065324 CNP0323662 C15H22O 79.054:[C6H9-2H]+;81.0696:[C6H9]+;83.0869:[C6H11]+;91.0547:[C7H9-2H]+;93.0695:[C7H9]+;95.0855:[C7H9+H]+H+;105.0693:[C8H11-2H]+;107.086:[C8H12-H]+;109.102:[C8H12]+H+;111.0806:[C7H10O]+H+;119.0877:[C9H13-2H]+;121.1007:[C9H14-H]+;123.0804:[C8H11O]+;131.0856:[C10H13-2H]+;133.1011:[C10H15-2H]+;135.1169:[C10H16-H]+;145.1013:[C11H15-2H]+;159.117:[C12H17-2H]+;161.1318:[C12H17]+;163.1127:[C11H15O]+;173.132:[C13H18-H]+;201.163:[C15H22-H]+;202.1665:[C15H22]+ UHFFFAOYSA ISTFUJWTQAMRGA 750.4924640903278 79.054_193.9;81.0696_323.2;83.0869_323.2;91.0547_734.6;93.0695_323.2;95.0855_293.8;105.0693_470.1;107.086_208.6;109.102_199.8;111.0806_675.8;119.0877_138.1;121.1007_352.6;123.0804_117.5;131.0856_293.8;133.1011_249.8;135.1169_185.1;145.1013_617.0;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 23 59 623 623_CNP0323662 0.8882059620750121 0.6697090610324291 InChI=1S/C15H22O/c1-10-6-8-14(16)11(2)5-7-13-12(10)9-15(13,3)4/h5,12-13H,1,6-9H2,2-4H3 1244.0;1244.0;796.0;696.0;1244.0;1044.0;796.0;1244.0;1244.0;1244.0;796.0;796.0;696.0;696.0;696.0;1244.0;1244.0;843.0;796.0;743.0;696.0;1244.0;796.0 2 79.0215:[C]([C])C([C]=[C])=O;79.054:[C]1[C][C]([C])[C]1[C];81.0696:[C]1[C]C([C])([C])[C]1;83.0869:[C]1[C]C([C])([C])[C]1;91.0547:[C](=[C])[C]1[C][C]([C])[C]1;93.0695:[C](=[C])[C]1[C][C]([C])[C]1;95.0855:[C]1[C]C([C])([C])[C]1[C];105.0693:[C](=[C])[C]1[C][C]([C])[C]1[C];107.086:[C](=[C])[C]1[C]C([C])([C])[C]1;109.102:[C](=[C])[C]1[C]C([C])([C])[C]1;111.0806:[C][C]=C([C])C([C][C])=O;119.0877:[C]([C]=[C])[C]1[C][C]C1([C])[C];121.1007:[C](=[C])[C]1[C]C([C])([C])[C]1[C];123.0804:[C]([C][C]=[C])C(C([C])=[C])=O;133.1011:[C][C]C(=[C])[C]1[C][C]([C])[C]1[C];135.1169:C(=[C])([C])[C]1[C]C([C])([C])[C]1[C];145.1013:[C]([C]=[C])[C]1[C]([C]C1([C])[C])[C]=[C];159.117:[C]([C]=[C])[C]1[C]([C]C1([C])[C])C(=[C])[C];161.1318:[C]([C]=[C][C])[C]1[C]([C]C1([C])[C])[C]=[C];163.1127:[C]1[C]=C([C])C([C][C]C(=[C])[C][C]1)=O;173.132:[C]([C]=[C])[C]1[C]([C]C1([C])[C])C(=[C])[C][C];201.163:[C]1[C]=C([C])[C][C][C]C(=[C])[C]2[C]C([C])([C])[C]12;202.1665:[C]1[C]=C([C])[C][C][C]C(=[C])[C]2[C]C([C])([C])[C]12 218.167065324 CNP0076601 C15H22O 79.0215:[C5H5O-2H]+;79.054:[C6H9-2H]+;81.0696:[C6H10-H]+;83.0869:[C6H10]+H+;91.0547:[C7H9-2H]+;93.0695:[C7H9]+;95.0855:[C7H12-H]+;105.0693:[C8H11-2H]+;107.086:[C8H12-H]+;109.102:[C8H12]+H+;111.0806:[C7H10O]+H+;119.0877:[C9H13-2H]+;121.1007:[C9H14-H]+;123.0804:[C8H10O]+H+;133.1011:[C10H15-2H]+;135.1169:[C10H16-H]+;145.1013:[C11H15-2H]+;159.117:[C12H17-2H]+;161.1318:[C12H18-H]+;163.1127:[C11H14O]+H+;173.132:[C13H19-2H]+;201.163:[C15H22-H]+;202.1665:[C15H22]+ UHFFFAOYSA UVPVOJNEDSOAHT 750.1666928212617 79.0215_146.9;79.054_193.9;81.0696_323.2;83.0869_323.2;91.0547_734.6;93.0695_323.2;95.0855_293.8;105.0693_470.1;107.086_208.6;109.102_199.8;111.0806_675.8;119.0877_138.1;121.1007_352.6;123.0804_117.5;133.1011_249.8;135.1169_185.1;145.1013_617.0;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 23 59 623 623_CNP0076601 0.8851885876040313 0.6697090610324291 InChI=1S/C15H22O/c1-11(2)14-8-5-12(3)6-10-15(16)13(4)7-9-14/h5,14H,1,4,6-10H2,2-3H3 1244.0;1244.0;796.0;696.0;1244.0;1044.0;796.0;1244.0;1244.0;1244.0;796.0;796.0;696.0;696.0;696.0;1244.0;1244.0;843.0;796.0;743.0;696.0;1244.0;796.0 2 79.0215:[C]([C][C]=[C])[C]=O;79.054:[C]([C])[C]([C])[C]=[C];81.0696:C(=[C])([C])[C]([C])[C];83.0869:C(=[C])([C])[C]([C])[C];91.0547:[C]([C]=[C][C])[C][C]=[C];93.0695:[C]([C]=[C][C])[C][C]=[C];95.0855:[C]([C])[C]([C])C(=[C])[C];105.0693:[C]([C][C]=[C])[C]([C])[C]=[C];107.086:[C]([C]=[C][C])[C]C(=[C])[C];109.102:[C]([C]=[C][C])[C]C(=[C])[C];111.0806:[C][C]C(=[C])C([C][C])=O;119.0877:[C]([C]=[C][C])[C]([C][C])[C]=[C];121.1007:[C]([C][C]=[C])[C]([C])C(=[C])[C];123.0804:[C]([C]C([C])=[C])C([C]=[C])=O;133.1011:[C]([C]=C([C])[C][C])[C]([C])[C]=[C];135.1169:[C]([C]=C([C])[C])[C]([C])C(=[C])[C];145.1013:[C]([C]=[C][C])[C]([C][C][C]=[C])[C]=[C];159.117:[C]([C]=C([C])[C])[C]([C][C][C]=[C])[C]=[C];161.1318:[C]([C]=[C][C])[C]([C][C][C]=[C])C(=[C])[C];163.1127:[C]1[C]=[C][C][C]C(C(=[C])[C][C][C]1)=O;173.132:[C]([C]=C([C])[C][C])[C]([C][C][C]=[C])[C]=[C];201.163:[C]1[C]=C([C])[C][C][C]C(=[C])[C][C][C]1C(=[C])[C];202.1665:[C]1[C]=C([C])[C][C][C]C(=[C])[C][C][C]1C(=[C])[C] 218.167065324 CNP0166308 C15H22O 79.0215:[C5H5O-2H]+;79.054:[C6H9-2H]+;81.0696:[C6H10-H]+;83.0869:[C6H10]+H+;91.0547:[C7H9-2H]+;93.0695:[C7H9]+;95.0855:[C7H12-H]+;105.0693:[C8H11-2H]+;107.086:[C8H12-H]+;109.102:[C8H12]+H+;111.0806:[C7H10O]+H+;119.0877:[C9H13-2H]+;121.1007:[C9H14-H]+;123.0804:[C8H10O]+H+;133.1011:[C10H15-2H]+;135.1169:[C10H16-H]+;145.1013:[C11H15-2H]+;159.117:[C12H17-2H]+;161.1318:[C12H18-H]+;163.1127:[C11H14O]+H+;173.132:[C13H19-2H]+;201.163:[C15H22-H]+;202.1665:[C15H22]+ UHFFFAOYSA QMEZKUJMSSOSEF 750.1666928212617 79.0215_146.9;79.054_193.9;81.0696_323.2;83.0869_323.2;91.0547_734.6;93.0695_323.2;95.0855_293.8;105.0693_470.1;107.086_208.6;109.102_199.8;111.0806_675.8;119.0877_138.1;121.1007_352.6;123.0804_117.5;133.1011_249.8;135.1169_185.1;145.1013_617.0;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 23 59 623 623_CNP0166308 0.8439816395195023 0.6694254412711419 InChI=1S/C15H22O/c1-11(2)14-9-8-12(3)6-5-7-13(4)10-15(14)16/h8,10H,5-7,9H2,1-4H3 1244.0;1244.0;796.0;696.0;1244.0;1044.0;796.0;1903.0;1455.0;1244.0;796.0;1355.0;696.0;796.0;696.0;1244.0;1244.0;843.0;796.0;743.0;696.0;1903.0;1244.0;796.0 2 79.0215:[C]([C])[C]=[C][C]=O;79.054:[C]([C][C])[C]=[C][C];81.0696:[C]([C])C([C])=[C][C];83.0869:[C]([C])C([C])=[C][C];91.0547:[C]([C]=[C][C])[C]=[C][C];93.0695:[C]([C]=[C][C])[C]=[C][C];95.0855:[C]([C][C])C([C])=[C][C];105.0693:[C]([C]=C([C])[C])[C]=[C][C];107.086:[C]([C]=[C][C])[C]=C([C])[C];109.102:[C]([C]=[C][C])[C]=C([C])[C];111.0806:[C][C][C]C([C])=[C][C]=O;119.0877:[C]([C][C]C([C])=[C])[C]=[C][C];121.1007:[C]([C]=C([C])[C])[C]=C([C])[C];123.0804:C([C])([C])=[C]C([C]=[C][C])=O;131.0856:[C]([C]=[C][C])C(=C([C])[C])[C][C];133.1011:[C]([C][C])C([C])=[C][C][C]=[C][C];135.1169:[C]([C])C([C])=[C][C][C]=C([C])[C];145.1013:[C]([C]=C([C])[C])C(=C([C])[C])[C][C];159.117:[C]1[C][C]C([C])=[C][C][C][C][C]=C1[C];161.1318:[C]1[C][C]C([C])=[C][C][C][C][C]=C1[C];163.1127:[C]([C])C([C])=[C]C(C([C])=C([C])[C])=O;173.132:[C]([C][C]C([C])=[C])C([C])=[C][C][C]=[C][C];201.163:[C]1[C][C]C([C])=[C][C]C([C][C]=C1[C])=C([C])[C];202.1665:[C]1[C][C]C([C])=[C][C]C([C][C]=C1[C])=C([C])[C] 218.167065324 CNP0076587 C15H22O 79.0215:[C5H5O-2H]+;79.054:[C6H9-2H]+;81.0696:[C6H10-H]+;83.0869:[C6H10]+H+;91.0547:[C7H9-2H]+;93.0695:[C7H9]+;95.0855:[C7H12-H]+;105.0693:[C8H11-2H]+;107.086:[C8H12-H]+;109.102:[C8H12]+H+;111.0806:[C7H10O]+H+;119.0877:[C9H13-2H]+;121.1007:[C9H14-H]+;123.0804:[C8H10O]+H+;131.0856:[C10H13-2H]+;133.1011:[C10H15-2H]+;135.1169:[C10H16-H]+;145.1013:[C11H15-2H]+;159.117:[C12H16-H]+;161.1318:[C12H16]+H+;163.1127:[C11H16O-H]+;173.132:[C13H19-2H]+;201.163:[C15H22-H]+;202.1665:[C15H22]+ UHFFFAOYSA NOWZBRLFRHWZOY 749.8489994963192 79.0215_146.9;79.054_193.9;81.0696_323.2;83.0869_323.2;91.0547_734.6;93.0695_323.2;95.0855_293.8;105.0693_470.1;107.086_208.6;109.102_199.8;111.0806_675.8;119.0877_138.1;121.1007_352.6;123.0804_117.5;131.0856_293.8;133.1011_249.8;135.1169_185.1;145.1013_617.0;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 24 59 623 623_CNP0076587 0.8101483574592707 0.6685638718865977 InChI=1S/C15H22O/c1-10-4-6-13-11(2)5-7-14(12(3)9-16)15(13)8-10/h8-9,11,13,15H,4-7H2,1-3H3 1244.0;1044.0;1044.0;1044.0;796.0;696.0;1160.0;1244.0;1244.0;712.0;1044.0;1144.0;696.0;1144.0;796.0;1244.0;843.0;796.0;743.0;796.0;1244.0;1044.0;796.0 2 79.0215:[C]([C])[C]=[C][C]=O;79.054:[C]1[C][C]=[C][C][C]1;81.0696:[C][C]C([C])=[C][C];83.0869:[C]([C])[C][C]([C])[C];93.0695:[C]1[C]C([C])=[C][C][C]1;95.0855:[C]1[C]C([C])=[C][C][C]1;105.0693:[C]1[C][C]=[C][C][C]1[C][C];107.086:[C]1[C][C]=[C][C][C]1[C][C];109.102:[C]1[C][C]=[C][C][C]1[C][C];111.0806:[C]([C][C])[C]=C([C])[C]=O;119.0877:[C]1[C][C]([C])[C][C]C1=[C][C];121.1007:[C]1[C]C([C])=[C][C][C]1[C][C];123.0804:[C]([C][C][C])[C]=C([C])[C]=O;131.0856:[C]1[C]C([C])=[C][C]([C]1)[C]=[C][C];133.1011:[C]1[C]C([C])=[C][C]([C]1)[C]=[C][C];135.1169:[C]1[C]C([C])=[C][C][C]1[C]([C])[C];145.1013:[C]1[C][C]=[C][C]2[C]1[C]([C])[C][C][C]2;159.117:[C]1[C][C]([C])[C][C]([C]=[C][C])C1=[C][C];161.1318:[C]1[C]C([C])=[C][C]2[C]1[C]([C])[C][C][C]2;163.1127:[C]1[C]C([C])=[C][C]([C]1)[C]=C([C])[C]=O;173.132:[C]1[C][C]=[C][C]2[C]1[C]([C])[C][C]C2=[C][C];201.163:[C]1[C]C([C])=[C][C]2[C]1[C]([C])[C][C]C2=C([C])[C];202.1665:[C]1[C]C([C])=[C][C]2[C]1[C]([C])[C][C]C2=C([C])[C] 218.167065324 CNP0279049 C15H22O 79.0215:[C5H5O-2H]+;79.054:[C6H7]+;81.0696:[C6H9]+;83.0869:[C6H11]+;93.0695:[C7H10-H]+;95.0855:[C7H10]+H+;105.0693:[C8H11-2H]+;107.086:[C8H11]+;109.102:[C8H11+H]+H+;111.0806:[C7H9O+H]+H+;119.0877:[C9H13-2H]+;121.1007:[C9H14-H]+;123.0804:[C8H12O-H]+;131.0856:[C10H13-2H]+;133.1011:[C10H13]+;135.1169:[C10H16-H]+;145.1013:[C11H15-2H]+;159.117:[C12H17-2H]+;161.1318:[C12H18-H]+;163.1127:[C11H14O]+H+;173.132:[C13H18-H]+;201.163:[C15H22-H]+;202.1665:[C15H22]+ UHFFFAOYSA HKDGBQGANZMYAA 748.8839227287401 79.0215_146.9;79.054_193.9;81.0696_323.2;83.0869_323.2;93.0695_323.2;95.0855_293.8;105.0693_470.1;107.086_208.6;109.102_199.8;111.0806_675.8;119.0877_138.1;121.1007_352.6;123.0804_117.5;131.0856_293.8;133.1011_249.8;135.1169_185.1;145.1013_617.0;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 23 59 623 623_CNP0279049 0.838260299310473 0.6682677794389925 InChI=1S/C15H22O/c1-10(2)13-9-15(4)11(3)6-5-7-12(15)8-14(13)16/h7,11,13H,1,5-6,8-9H2,2-4H3 1244.0;1492.0;1392.0;1392.0;1244.0;1044.0;1144.0;1539.0;1244.0;1244.0;796.0;1044.0;696.0;696.0;696.0;1244.0;1244.0;843.0;796.0;743.0;1144.0;1903.0;1244.0;796.0 2 79.0215:[C](=[C])[C]C([C])=O;79.054:[C]([C])[C]([C])[C]=[C];81.0696:[C]([C])[C]([C])[C]=[C];83.0869:[C]([C])([C])[C]([C])[C];91.0547:[C]1[C][C]=[C][C]([C])[C]1;93.0695:[C]1[C][C]=[C][C]([C])[C]1;95.0855:[C]1[C][C]=[C][C]([C])[C]1;105.0693:[C]1[C][C]=[C]C([C])([C])[C]1;107.086:[C]1[C][C]=[C][C]([C])[C]1[C];109.102:[C]1[C][C]=[C][C]([C])[C]1[C];111.0806:C(=[C])([C])[C]([C])C([C])=O;119.0877:[C]1[C][C]=C([C])C([C])([C])[C]1;121.1007:[C]1[C][C]=[C]C([C])([C])[C]1[C];123.0804:C1(=[C])[C]C([C][C][C]1[C])=O;131.0856:C(=[C])([C])[C]1[C][C]([C])[C][C][C]1;133.1011:[C]1[C][C]=[C]C([C])([C][C])[C]1[C];135.1169:[C]1[C][C]=C([C])C([C])([C])[C]1[C];145.1013:C(=[C])([C])[C]1[C][C]([C])C(=[C])[C][C]1;159.117:[C]1[C][C]=[C]C([C])([C][C][C]=[C])[C]1[C];161.1318:[C]1[C][C]=[C]C([C])([C][C][C]=[C])[C]1[C];163.1127:C(=[C])([C])[C]1[C][C]([C])C(=[C])[C]C1=O;173.132:[C]1[C][C]=C([C])C([C])([C][C][C]=[C])[C]1[C];201.163:[C]1[C][C]=C2[C][C][C]([C]C2([C])[C]1[C])C(=[C])[C];202.1665:[C]1[C][C]=C2[C][C][C]([C]C2([C])[C]1[C])C(=[C])[C] 218.167065324 CNP0242302 C15H22O 79.0215:[C5H5O-2H]+;79.054:[C6H8-H]+;81.0696:[C6H8]+H+;83.0869:[C6H11]+;91.0547:[C7H9-2H]+;93.0695:[C7H9]+;95.0855:[C7H9+H]+H+;105.0693:[C8H11-2H]+;107.086:[C8H12-H]+;109.102:[C8H12]+H+;111.0806:[C7H10O]+H+;119.0877:[C9H13-2H]+;121.1007:[C9H14-H]+;123.0804:[C8H9O+H]+H+;131.0856:[C10H13-2H]+;133.1011:[C10H15-2H]+;135.1169:[C10H16-H]+;145.1013:[C11H14-H]+;159.117:[C12H17-2H]+;161.1318:[C12H17]+;163.1127:[C11H14O]+H+;173.132:[C13H19-2H]+;201.163:[C15H22-H]+;202.1665:[C15H22]+ UHFFFAOYSA FIUMUGLGLVCXCX 748.5522582715698 79.0215_146.9;79.054_193.9;81.0696_323.2;83.0869_323.2;91.0547_734.6;93.0695_323.2;95.0855_293.8;105.0693_470.1;107.086_208.6;109.102_199.8;111.0806_675.8;119.0877_138.1;121.1007_352.6;123.0804_117.5;131.0856_293.8;133.1011_249.8;135.1169_185.1;145.1013_617.0;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 24 59 623 623_CNP0242302 0.9038163963431577 0.6675130031347151 InChI=1S/C15H22O/c1-10(2)12-8-13-11(3)6-5-7-15(13,4)14(16)9-12/h12H,1,5-9H2,2-4H3 1244.0;1408.0;796.0;696.0;1244.0;1044.0;1144.0;1903.0;1244.0;1244.0;796.0;1044.0;696.0;696.0;696.0;1244.0;1539.0;843.0;796.0;743.0;1144.0;1903.0;1244.0;1044.0 2 79.0215:[C](=[C])[C][C][C]=O;79.054:C(=[C])([C])[C][C][C];81.0696:C(=[C])([C])[C]([C])[C];83.0869:C(=[C])([C])[C]([C])[C];91.0547:[C]1[C][C][C]([C])[C]=[C]1;93.0695:[C]1[C][C][C]([C])[C]=[C]1;95.0855:[C]1[C][C][C]([C])[C]=[C]1;105.0693:[C]1[C][C][C]([C])C([C])=[C]1;107.086:[C]1[C][C][C]([C])[C]=C1[C];109.102:[C]1[C][C][C]([C])[C]=C1[C];111.0806:C(=[C])([C])[C]([C])[C][C]=O;119.0877:[C]1[C][C]C([C])([C]=C1[C])[C];121.1007:[C]1[C][C][C]([C])C([C])=C1[C];123.0804:[C]1[C][C]C([C])([C]=[C]1)[C]=O;131.0856:C(=[C])([C])[C]1[C][C][C]([C])[C][C]1;133.1011:[C]1[C][C][C]([C])C([C][C])=C1[C];135.1169:[C]([C])C([C])=[C][C][C]C(=[C])[C];145.1013:C(=[C])([C])[C]1[C][C]C([C])([C])[C][C]1;159.117:[C]1[C][C][C]([C])C([C][C][C]=[C])=C1[C];161.1318:[C]1[C][C][C]([C])C([C][C][C]=[C])=C1[C];163.1127:[C]1[C][C]C2([C])C([C][C][C]C2=O)=[C]1;173.132:[C]1[C][C][C]([C])C([C][C]([C])[C]=[C])=C1[C];201.163:[C]1[C][C]C2([C])C([C][C]([C][C]2)C(=[C])[C])=C1[C];202.1665:[C]1[C][C]C2([C])C([C][C]([C][C]2)C(=[C])[C])=C1[C] 218.167065324 CNP0334933 C15H22O 79.0215:[C5H5O-2H]+;79.054:[C6H8-H]+;81.0696:[C6H10-H]+;83.0869:[C6H10]+H+;91.0547:[C7H9-2H]+;93.0695:[C7H9]+;95.0855:[C7H9+H]+H+;105.0693:[C8H11-2H]+;107.086:[C8H12-H]+;109.102:[C8H12]+H+;111.0806:[C7H10O]+H+;119.0877:[C9H12-H]+;121.1007:[C9H14-H]+;123.0804:[C8H9O+H]+H+;131.0856:[C10H13-2H]+;133.1011:[C10H15-2H]+;135.1169:[C10H15]+;145.1013:[C11H15-2H]+;159.117:[C12H17-2H]+;161.1318:[C12H17]+;163.1127:[C11H14O]+H+;173.132:[C13H19-2H]+;201.163:[C15H22-H]+;202.1665:[C15H22]+ UHFFFAOYSA VAIOFGRNCJWCNU 747.7068045112059 79.0215_146.9;79.054_193.9;81.0696_323.2;83.0869_323.2;91.0547_734.6;93.0695_323.2;95.0855_293.8;105.0693_470.1;107.086_208.6;109.102_199.8;111.0806_675.8;119.0877_138.1;121.1007_352.6;123.0804_117.5;131.0856_293.8;133.1011_249.8;135.1169_185.1;145.1013_617.0;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 24 59 623 623_CNP0334933 0.8700777813056686 0.6663634215726376 InChI=1S/C15H22O/c1-11-6-5-8-15(3,4)9-7-12(2)14-13(10-11)16-14/h5,7-8,10,13-14H,6,9H2,1-4H3 1244.0;796.0;696.0;696.0;1880.0;1056.0;796.0;1516.0;1244.0;1244.0;1044.0;1044.0;960.0;696.0;1060.0;1880.0;1244.0;796.0;820.0;696.0;720.0;1880.0;1408.0;796.0 2 79.0215:[C][C]=[C][C]1[C]O1;79.054:[C]([C]=[C])C([C])=[C];81.0696:[C]([C]=[C])C([C])=[C];83.0869:[C](=[C])C([C])([C])[C];91.0547:[C]([C])C([C])=[C][C][C];93.0695:[C]([C]=[C])C([C])=[C][C];95.0855:[C][C]=[C]C([C])([C])[C];105.0693:[C]([C]=[C][C]([C])[C])[C]=[C];107.086:[C]([C]=[C][C]([C])[C])[C]=[C];109.102:[C]([C]=[C][C])C([C])([C])[C];111.0806:[C]([C])C([C])=[C][C]1[C]O1;119.0877:[C]([C]=[C]C([C])([C])[C])[C]=[C];121.1007:[C](=[C])C([C])([C])[C][C]=[C][C];123.0804:[C]([C])=[C][C]1[C](C([C])=[C])O1;131.0856:[C]([C])C([C])=[C][C][C]C([C])=[C];133.1011:[C]([C]=[C]C([C])([C])[C][C])[C]=[C];135.1169:[C]([C]=[C]C([C])([C])[C])C([C])=[C];145.1013:[C]([C]=[C])C([C])=[C][C][C]C([C])=[C];159.117:[C]([C]=[C]C([C])([C])[C][C]=[C][C])[C]=[C];161.1318:[C]([C]=[C]C([C])([C])[C][C]=[C][C])[C]=[C];163.1127:[C]([C]=[C])C([C])=[C][C]1[C](C([C])=[C])O1;173.132:[C]([C]=C([C])[C][C][C]=[C][C])C([C])([C])[C];201.163:[C]1[C]=[C]C([C])([C])[C][C]=C([C])[C][C][C]=C1[C];202.1665:[C]1[C]=[C]C([C])([C])[C][C]=C([C])[C][C][C]=C1[C] 218.167065324 CNP0075035 C15H22O 79.0215:[C5H5O-2H]+;79.054:[C6H8-H]+;81.0696:[C6H8]+H+;83.0869:[C6H10]+H+;91.0547:[C7H9-2H]+;93.0695:[C7H9]+;95.0855:[C7H12-H]+;105.0693:[C8H11-2H]+;107.086:[C8H11]+;109.102:[C8H13]+;111.0806:[C7H9O+H]+H+;119.0877:[C9H13-2H]+;121.1007:[C9H14-H]+;123.0804:[C8H10O]+H+;131.0856:[C10H13-2H]+;133.1011:[C10H14-H]+;135.1169:[C10H16-H]+;145.1013:[C11H14-H]+;159.117:[C12H17-2H]+;161.1318:[C12H17]+;163.1127:[C11H14O]+H+;173.132:[C13H19-2H]+;201.163:[C15H22-H]+;202.1665:[C15H22]+ UHFFFAOYSA CURDSHVMYFYNIX 746.4191143055178 79.0215_146.9;79.054_193.9;81.0696_323.2;83.0869_323.2;91.0547_734.6;93.0695_323.2;95.0855_293.8;105.0693_470.1;107.086_208.6;109.102_199.8;111.0806_675.8;119.0877_138.1;121.1007_352.6;123.0804_117.5;131.0856_293.8;133.1011_249.8;135.1169_185.1;145.1013_617.0;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 24 59 623 623_CNP0075035 0.7626801921373128 0.6658649377731702 InChI=1S/C15H22O/c1-10-6-5-7-11(2)14(16)8-13-12(10)9-15(13,3)4/h7,12-13H,1,5-6,8-9H2,2-4H3 1244.0;1044.0;796.0;696.0;1244.0;796.0;696.0;1539.0;1244.0;1244.0;796.0;1044.0;696.0;696.0;696.0;1244.0;1244.0;843.0;796.0;743.0;696.0;1244.0;796.0 2 79.0215:[C]([C])=[C]C([C])=O;79.054:[C]([C][C]=[C])[C]=[C];81.0696:[C]1[C]C([C])([C])[C]1;83.0869:[C]1[C]C([C])([C])[C]1;91.0547:[C](=[C])[C]1[C][C]([C])[C]1;93.0695:[C]([C][C]=[C][C])[C]=[C];95.0855:[C]([C][C]=[C][C])[C]=[C];105.0693:C(=[C])([C])[C]1[C][C]([C])[C]1;107.086:[C](=[C])[C]1[C]C([C])([C])[C]1;109.102:[C](=[C])[C]1[C]C([C])([C])[C]1;111.0806:[C][C][C]=C([C])C([C])=O;119.0877:C(=[C])([C])[C]1[C][C]([C])[C]1[C];121.1007:C(=[C])([C])[C]1[C]C([C])([C])[C]1;123.0804:[C]([C][C]=C([C])[C]=O)[C]=[C];133.1011:[C]([C])C(=[C])[C]1[C][C]([C])[C]1[C];135.1169:C(=[C])([C])[C]1[C]C([C])([C])[C]1[C];145.1013:[C]1[C][C]=C([C])[C][C][C][C]C1=[C];159.117:[C]([C][C]=[C])C(=[C])[C]1[C]C([C])([C])[C]1;161.1318:[C]([C][C]=[C])C(=[C])[C]1[C]C([C])([C])[C]1;163.1127:[C]1[C][C]=C([C])C([C][C][C]C1=[C])=O;173.132:[C]([C][C]=[C])C(=[C])[C]1[C]C([C])([C])[C]1[C];201.163:[C]1[C][C]=C([C])[C][C][C]2[C]([C]C2([C])[C])C1=[C];202.1665:[C]1[C][C]=C([C])[C][C][C]2[C]([C]C2([C])[C])C1=[C] 218.167065324 CNP0111458 C15H22O 79.0215:[C5H5O-2H]+;79.054:[C6H7]+;81.0696:[C6H10-H]+;83.0869:[C6H10]+H+;91.0547:[C7H9-2H]+;93.0695:[C7H10-H]+;95.0855:[C7H10]+H+;105.0693:[C8H11-2H]+;107.086:[C8H12-H]+;109.102:[C8H12]+H+;111.0806:[C7H10O]+H+;119.0877:[C9H13-2H]+;121.1007:[C9H14-H]+;123.0804:[C8H10O]+H+;133.1011:[C10H15-2H]+;135.1169:[C10H16-H]+;145.1013:[C11H14-H]+;159.117:[C12H17-2H]+;161.1318:[C12H17]+;163.1127:[C11H14O]+H+;173.132:[C13H19-2H]+;201.163:[C15H22-H]+;202.1665:[C15H22]+ UHFFFAOYSA KXSUIPOSVGSLQP 745.8607435665959 79.0215_146.9;79.054_193.9;81.0696_323.2;83.0869_323.2;91.0547_734.6;93.0695_323.2;95.0855_293.8;105.0693_470.1;107.086_208.6;109.102_199.8;111.0806_675.8;119.0877_138.1;121.1007_352.6;123.0804_117.5;133.1011_249.8;135.1169_185.1;145.1013_617.0;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 23 59 623 623_CNP0111458 0.8745355119400219 0.6655174905192716 InChI=1S/C15H22O/c1-8(2)11-6-5-10(4)15-12(16)7-9(3)13(15)14(11)15/h7-8,10-11,13-14H,5-6H2,1-4H3 1492.0;1492.0;796.0;1439.0;1639.0;1244.0;1244.0;1044.0;1144.0;1756.0;1539.0;1439.0;1492.0;1392.0;1639.0;1539.0;1244.0;1044.0;1244.0;1091.0;1191.0;696.0;1244.0;843.0;743.0 2 79.0215:[C]([C])=[C]C([C])=O;81.0696:[C]([C])([C])[C][C][C];83.0869:[C]([C])[C][C]([C])[C];91.0547:C1([C])=[C][C][C]2[C]1[C]2;93.0695:C1([C])=[C][C][C]2[C]1[C]2;95.0855:[C]([C][C][C])[C][C][C];105.0693:[C]1[C][C]([C])[C]2[C][C]2[C]1;107.086:[C]1[C][C]([C])[C]2[C][C]2[C]1;109.102:[C]1[C][C]([C])[C]2[C][C]2[C]1;111.0806:[C][C][C]([C])[C]C([C])=O;117.0685:C1([C])=[C][C]C2([C][C])[C]1[C]2;119.0877:C1([C])=[C][C]C2([C][C])[C]1[C]2;121.1007:[C]([C])([C])[C][C]1[C][C]1[C][C];123.0804:[C]([C])=[C]C([C][C]([C])[C])=O;130.0752:C1([C])=[C][C]C2([C]([C])[C])[C]1[C]2;131.0856:C1([C])=[C][C]C2([C]([C])[C])[C]1[C]2;133.1011:[C]1[C][C]([C])[C]2[C][C]2[C]1[C][C];135.1169:[C]1[C][C]([C])[C]2[C][C]2[C]1[C][C];145.1013:[C]1[C][C]([C])[C]2[C](C([C])=[C])[C]2[C]1;159.117:[C]1[C][C]([C])C23[C][C]=C([C])[C]3[C]2[C]1;161.1318:[C]1[C][C]([C])C23[C][C]=C([C])[C]3[C]2[C]1;163.1127:[C][C][C]([C])C12C([C]=C([C])[C]2[C]1)=O;173.132:[C]1[C][C]([C])[C]2[C](C([C])=[C])[C]2[C]1[C][C];201.163:[C]1[C][C]([C])C23[C][C]=C([C])[C]3[C]2[C]1[C]([C])[C];202.1665:[C]1[C][C]([C])C23[C][C]=C([C])[C]3[C]2[C]1[C]([C])[C] 218.167065324 CNP0021127 C15H22O 79.0215:[C5H4O-H]+;81.0696:[C6H10-H]+;83.0869:[C6H12-H]+;91.0547:[C7H6]+H+;93.0695:[C7H6+2H]+H+;95.0855:[C7H13-2H]+;105.0693:[C8H11-2H]+;107.086:[C8H11]+;109.102:[C8H11+H]+H+;111.0806:[C7H9O+H]+H+;117.0685:[C9H10-H]+;119.0877:[C9H10]+H+;121.1007:[C9H14-H]+;123.0804:[C8H10O]+H+;130.0752:[C10H12-2H]+;131.0856:[C10H12-H]+;133.1011:[C10H15-2H]+;135.1169:[C10H15]+;145.1013:[C11H15-2H]+;159.117:[C12H15]+;161.1318:[C12H15+H]+H+;163.1127:[C11H14O]+H+;173.132:[C13H19-2H]+;201.163:[C15H22-H]+;202.1665:[C15H22]+ UHFFFAOYSA OZMQICPXNIVENO 745.4715546298579 79.0215_146.9;81.0696_323.2;83.0869_323.2;91.0547_734.6;93.0695_323.2;95.0855_293.8;105.0693_470.1;107.086_208.6;109.102_199.8;111.0806_675.8;117.0685_258.6;119.0877_138.1;121.1007_352.6;123.0804_117.5;130.0752_135.2;131.0856_293.8;133.1011_249.8;135.1169_185.1;145.1013_617.0;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 25 59 623 623_CNP0021127 0.9277673795175763 0.6643434463510753 InChI=1S/C15H22O/c1-9-11(16)8-10-13-12(9)15(10,4)7-5-6-14(13,2)3/h10,12-13H,1,5-8H2,2-4H3 1492.0;1492.0;1392.0;796.0;1492.0;1392.0;1392.0;1492.0;1392.0;1392.0;1392.0;1539.0;1439.0;1492.0;1392.0;1639.0;1539.0;1244.0;1044.0;1539.0;1244.0;1044.0;696.0;1244.0;843.0;743.0 2 79.0215:C(=[C])([C]=O)[C][C];79.054:[C](=[C])[C][C]([C])[C];81.0696:[C](=[C])[C][C]([C])[C];83.0869:[C]([C][C])[C]([C])[C];91.0547:[C](=[C])[C]1[C][C][C]1[C];93.0695:[C](=[C])[C]1[C][C][C]1[C];95.0855:[C]([C])[C]([C])[C][C]=[C];105.0693:[C](=[C])[C]1[C][C]([C])[C]1[C];107.086:[C](=[C])[C]1[C][C]([C])[C]1[C];109.102:[C](=[C])[C][C]C([C])([C])[C];111.0806:[C]([C])[C]([C])[C][C][C]=O;117.0685:C1(=[C])[C][C][C]2[C][C]1[C]2[C];119.0877:C1(=[C])[C][C][C]2[C][C]1[C]2[C];121.1007:[C]([C])C([C])([C])[C][C][C]=[C];123.0804:[C]([C])[C]([C])[C]C(=[C])[C]=O;130.0752:C1(=[C])[C][C][C]2[C][C]1C2([C])[C];131.0856:C1(=[C])[C][C][C]2[C][C]1C2([C])[C];133.1011:[C]1[C][C]C2([C])[C][C]([C]2)[C]1[C];135.1169:[C]1[C][C]C2([C])[C][C]([C]2)[C]1[C];145.1013:[C]([C])C1([C])[C]2[C][C]C(=[C])[C]1[C]2;159.117:[C]1[C][C]C2([C])[C][C]([C]2[C]=[C])[C]1[C];161.1318:[C]1[C][C]C2([C])[C][C]([C]2[C]=[C])[C]1[C];163.1127:[C]([C])C1([C])[C]2[C]C(C(=[C])[C]1[C]2)=O;173.132:[C]1[C][C]C2([C])[C]([C])[C]([C]2[C]=[C])[C]1[C];201.163:[C]1[C][C]C2([C])[C]3[C][C]C(=[C])[C]2[C]3C1([C])[C];202.1665:[C]1[C][C]C2([C])[C]3[C][C]C(=[C])[C]2[C]3C1([C])[C] 218.167065324 CNP0243176 C15H22O 79.0215:[C5H4O-H]+;79.054:[C6H8-H]+;81.0696:[C6H8]+H+;83.0869:[C6H12-H]+;91.0547:[C7H8-H]+;93.0695:[C7H8]+H+;95.0855:[C7H10]+H+;105.0693:[C8H10-H]+;107.086:[C8H10]+H+;109.102:[C8H12]+H+;111.0806:[C7H10O]+H+;117.0685:[C9H10-H]+;119.0877:[C9H10]+H+;121.1007:[C9H14-H]+;123.0804:[C8H10O]+H+;130.0752:[C10H12-2H]+;131.0856:[C10H12-H]+;133.1011:[C10H15-2H]+;135.1169:[C10H15]+;145.1013:[C11H14-H]+;159.117:[C12H17-2H]+;161.1318:[C12H17]+;163.1127:[C11H14O]+H+;173.132:[C13H19-2H]+;201.163:[C15H22-H]+;202.1665:[C15H22]+ UHFFFAOYSA MIJOZYYZCMBCHF 744.1564629249254 79.0215_146.9;79.054_193.9;81.0696_323.2;83.0869_323.2;91.0547_734.6;93.0695_323.2;95.0855_293.8;105.0693_470.1;107.086_208.6;109.102_199.8;111.0806_675.8;117.0685_258.6;119.0877_138.1;121.1007_352.6;123.0804_117.5;130.0752_135.2;131.0856_293.8;133.1011_249.8;135.1169_185.1;145.1013_617.0;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 26 59 623 623_CNP0243176 0.7956957913670616 0.6641221403124332 InChI=1S/C15H22O/c1-11-5-4-6-12(10-16)7-8-13-14(9-11)15(13,2)3/h6,9-10,13-14H,4-5,7-8H2,1-3H3 1244.0;796.0;696.0;1244.0;1044.0;796.0;1244.0;1244.0;1244.0;796.0;1044.0;696.0;796.0;696.0;796.0;1244.0;843.0;796.0;743.0;696.0;1244.0;796.0 2 79.054:[C][C][C]=[C][C][C];81.0696:[C]1([C])[C]C1([C])[C];83.0869:[C]1([C])[C]C1([C])[C];91.0547:[C]=[C][C]1[C]C1([C])[C];93.0695:[C]=[C][C]1[C]C1([C])[C];95.0855:[C]([C])[C]1[C]C1([C])[C];105.0693:[C]([C])=[C][C]1[C]C1([C])[C];107.086:[C]([C])=[C][C]1[C]C1([C])[C];109.102:[C]([C])=[C][C]1[C]C1([C])[C];111.0806:[C][C][C]=C([C][C])[C]=O;119.0877:[C]([C])[C]1[C]([C]=[C])C1([C])[C];121.1007:C([C])([C])=[C][C]1[C]C1([C])[C];123.0804:[C]([C][C]=[C][C]=O)C([C])=[C];133.1011:[C]([C])[C]1[C]([C]=[C][C])C1([C])[C];135.1169:C([C])([C])=[C][C]1[C]([C])C1([C])[C];145.1013:[C]1[C][C]=[C][C][C][C][C][C]=C1[C];159.117:[C]([C][C]=[C])[C]1[C]([C]=[C][C])C1([C])[C];161.1318:[C]([C][C]=[C])[C]1[C]([C]=[C][C])C1([C])[C];163.1127:[C]([C])=C([C][C][C]1[C]C1([C])[C])[C]=O;173.132:[C]1[C][C]=[C][C][C][C]2[C]([C]=[C]1)C2([C])[C];201.163:[C]1[C][C]=C([C][C][C]2[C]([C]=C1[C])C2([C])[C])[C];202.1665:[C]1[C][C]=C([C][C][C]2[C]([C]=C1[C])C2([C])[C])[C] 218.167065324 CNP0156851 C15H22O 79.054:[C6H9-2H]+;81.0696:[C6H10-H]+;83.0869:[C6H10]+H+;91.0547:[C7H9-2H]+;93.0695:[C7H9]+;95.0855:[C7H12-H]+;105.0693:[C8H11-2H]+;107.086:[C8H12-H]+;109.102:[C8H12]+H+;111.0806:[C7H10O]+H+;119.0877:[C9H13-2H]+;121.1007:[C9H14-H]+;123.0804:[C8H10O]+H+;133.1011:[C10H15-2H]+;135.1169:[C10H16-H]+;145.1013:[C11H15-2H]+;159.117:[C12H17-2H]+;161.1318:[C12H17]+;163.1127:[C11H16O-H]+;173.132:[C13H18-H]+;201.163:[C15H22-H]+;202.1665:[C15H22]+ UHFFFAOYSA RYBZKMLXWMSTTA 743.908569580234 79.054_193.9;81.0696_323.2;83.0869_323.2;91.0547_734.6;93.0695_323.2;95.0855_293.8;105.0693_470.1;107.086_208.6;109.102_199.8;111.0806_675.8;119.0877_138.1;121.1007_352.6;123.0804_117.5;133.1011_249.8;135.1169_185.1;145.1013_617.0;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 22 59 623 623_CNP0156851 0.8531524441486661 0.6636601431877694 InChI=1S/C15H22O/c1-9(2)15-13-7-10(3)5-6-12(13)11(4)8-14(15)16/h7,11-13H,5-6,8H2,1-4H3 1244.0;1044.0;1044.0;1144.0;1856.0;796.0;696.0;1903.0;1244.0;1244.0;1044.0;1044.0;1044.0;796.0;1144.0;1244.0;1244.0;843.0;796.0;743.0;796.0;1244.0;1044.0;796.0 2 79.0215:[C]([C])=[C]C([C])=O;79.054:[C]1[C][C]=[C][C][C]1;81.0696:[C][C]C([C])=[C][C];83.0869:[C][C]C([C])=[C][C];91.0547:C([C])([C])=[C][C]([C])[C];93.0695:[C]1[C]C([C])=[C][C][C]1;95.0855:[C]1[C]C([C])=[C][C][C]1;105.0693:[C]1[C][C]=[C][C][C]1[C][C];107.086:[C]1[C][C]=[C][C][C]1[C][C];109.102:[C]([C]C([C])=[C])[C][C][C];111.0806:[C]([C])=[C]C([C][C][C])=O;119.0877:[C]1[C][C]=[C][C][C]1[C]([C])[C];121.1007:[C]1[C]C([C])=[C][C][C]1[C][C];123.0804:C([C])([C])=[C]C([C][C][C])=O;131.0856:[C]1[C]C([C])=[C][C]([C]1)[C]=[C][C];133.1011:[C]1[C]C([C])=[C][C]([C]1)[C]=[C][C];135.1169:[C]1[C]C([C])=[C][C][C]1[C]([C])[C];145.1013:C([C])([C])=C1[C]([C])[C][C]([C])[C][C]1;159.117:[C]1[C]C([C])=[C][C]([C]1[C][C])[C]=[C][C];161.1318:[C]1[C]C([C])=[C][C]([C]1[C][C])[C]=[C][C];163.1127:C([C])([C])=C1[C][C]([C])[C]([C])[C]C1=O;173.132:[C]1[C]C([C])=[C][C]([C]1[C]([C])[C])[C]=[C][C];201.163:[C]1[C]C([C])=[C][C]2[C]1[C]([C])[C][C]C2=C([C])[C];202.1665:[C]1[C]C([C])=[C][C]2[C]1[C]([C])[C][C]C2=C([C])[C] 218.167065324 CNP0266468 C15H22O 79.0215:[C5H5O-2H]+;79.054:[C6H7]+;81.0696:[C6H9]+;83.0869:[C6H9+H]+H+;91.0547:[C7H9-2H]+;93.0695:[C7H10-H]+;95.0855:[C7H10]+H+;105.0693:[C8H11-2H]+;107.086:[C8H11]+;109.102:[C8H13]+;111.0806:[C7H9O+H]+H+;119.0877:[C9H13-2H]+;121.1007:[C9H14-H]+;123.0804:[C8H12O-H]+;131.0856:[C10H13-2H]+;133.1011:[C10H13]+;135.1169:[C10H16-H]+;145.1013:[C11H15-2H]+;159.117:[C12H17-2H]+;161.1318:[C12H17]+;163.1127:[C11H16O-H]+;173.132:[C13H19-2H]+;201.163:[C15H22-H]+;202.1665:[C15H22]+ UHFFFAOYSA QUSMBBMIOONIAC 743.3910689590423 79.0215_146.9;79.054_193.9;81.0696_323.2;83.0869_323.2;91.0547_734.6;93.0695_323.2;95.0855_293.8;105.0693_470.1;107.086_208.6;109.102_199.8;111.0806_675.8;119.0877_138.1;121.1007_352.6;123.0804_117.5;131.0856_293.8;133.1011_249.8;135.1169_185.1;145.1013_617.0;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 24 59 623 623_CNP0266468 0.8647298932304808 0.6626513306656449 InChI=1S/C15H22O/c1-9-5-6-12-11(8-15(12,3)4)10(2)14-13(7-9)16-14/h7,11-14H,2,5-6,8H2,1,3-4H3 1244.0;1244.0;796.0;696.0;1244.0;1044.0;796.0;1516.0;1244.0;1244.0;796.0;1044.0;696.0;696.0;696.0;1516.0;1244.0;796.0;820.0;696.0;720.0;1244.0;796.0 2 79.0215:[C]([C])=[C][C]1[C]O1;79.054:[C]1[C][C]([C])[C]1[C];81.0696:[C]1[C]C([C])([C])[C]1;83.0869:[C]1[C]C([C])([C])[C]1;91.0547:[C](=[C])[C]1[C][C]([C])[C]1;93.0695:[C](=[C])[C]1[C][C]([C])[C]1;95.0855:[C]1[C]C([C])([C])[C]1[C];105.0693:[C](=[C])[C]1[C][C]([C])[C]1[C];107.086:[C](=[C])[C]1[C]C([C])([C])[C]1;109.102:[C](=[C])[C]1[C]C([C])([C])[C]1;111.0806:[C][C]C([C])=[C][C]1[C]O1;119.0877:[C]([C])[C]1[C]([C][C]1[C])[C]=[C];121.1007:[C](=[C])[C]1[C]C([C])([C])[C]1[C];123.0804:C([C])([C])=[C][C]1[C]([C]=[C])O1;133.1011:[C]([C][C]=[C])[C]1[C][C]C1([C])[C];135.1169:[C]([C])[C]1[C]([C]C1([C])[C])[C]=[C];145.1013:[C]1[C]C([C])=[C][C][C]C(=[C])[C][C]1;159.117:[C]([C][C]=[C])[C]1[C]([C]C1([C])[C])[C]=[C];161.1318:[C]([C][C]=[C])[C]1[C]([C]C1([C])[C])[C]=[C];163.1127:[C]1[C]C([C])=[C][C]2[C](C(=[C])[C][C]1)O2;173.132:[C]([C])=[C][C][C]C(=[C])[C]1[C]C([C])([C])[C]1;201.163:[C]1[C]C([C])=[C][C][C]C(=[C])[C]2[C]C([C])([C])[C]12;202.1665:[C]1[C]C([C])=[C][C][C]C(=[C])[C]2[C]C([C])([C])[C]12 218.167065324 CNP0318487 C15H22O 79.0215:[C5H5O-2H]+;79.054:[C6H9-2H]+;81.0696:[C6H10-H]+;83.0869:[C6H10]+H+;91.0547:[C7H9-2H]+;93.0695:[C7H9]+;95.0855:[C7H12-H]+;105.0693:[C8H11-2H]+;107.086:[C8H12-H]+;109.102:[C8H12]+H+;111.0806:[C7H10O]+H+;119.0877:[C9H13-2H]+;121.1007:[C9H14-H]+;123.0804:[C8H10O]+H+;133.1011:[C10H15-2H]+;135.1169:[C10H16-H]+;145.1013:[C11H14-H]+;159.117:[C12H17-2H]+;161.1318:[C12H17]+;163.1127:[C11H14O]+H+;173.132:[C13H18-H]+;201.163:[C15H22-H]+;202.1665:[C15H22]+ UHFFFAOYSA ZNEXISBKZUKEQK 742.2610595304224 79.0215_146.9;79.054_193.9;81.0696_323.2;83.0869_323.2;91.0547_734.6;93.0695_323.2;95.0855_293.8;105.0693_470.1;107.086_208.6;109.102_199.8;111.0806_675.8;119.0877_138.1;121.1007_352.6;123.0804_117.5;133.1011_249.8;135.1169_185.1;145.1013_617.0;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 23 59 623 623_CNP0318487 0.7880709020041013 0.6626129425963075 InChI=1S/C15H22O/c1-9(2)11-8-12-10(3)6-5-7-15(12,4)14-13(11)16-14/h11,13-14H,1,5-8H2,2-4H3 1244.0;1492.0;1044.0;1144.0;1244.0;1044.0;1144.0;1880.0;1244.0;1244.0;796.0;1044.0;696.0;696.0;696.0;1516.0;1504.0;796.0;820.0;720.0;1308.0;1880.0;1244.0;1044.0 2 79.0215:[C](=[C])[C][C]1[C]O1;79.054:[C]([C])=[C][C]([C])[C];81.0696:[C]([C])C([C])=[C][C];83.0869:[C]([C])C([C])=[C][C];91.0547:[C]1[C][C][C]([C])[C]=[C]1;93.0695:[C]1[C][C][C]([C])[C]=[C]1;95.0855:[C]1[C][C][C]([C])[C]=[C]1;105.0693:[C]1[C][C][C]([C])C([C])=[C]1;107.086:[C]1[C][C][C]([C])[C]=C1[C];109.102:[C]1[C][C][C]([C])[C]=C1[C];111.0806:C(=[C])([C])[C]([C])[C]1[C]O1;119.0877:C(=[C])([C])[C]([C][C]=[C][C])[C];121.1007:[C]1[C][C][C]([C])C([C])=C1[C];123.0804:[C]1[C][C]C([C])([C])[C]2[C]1O2;131.0856:C(=[C])([C])[C]1[C][C][C]([C])[C][C]1;133.1011:[C]1[C][C][C]([C])C([C][C])=C1[C];135.1169:[C]1[C][C][C]([C])C([C][C])=C1[C];145.1013:C(=[C])([C])[C]1[C][C]C([C])([C])[C][C]1;159.117:[C]1[C][C][C]([C])C([C][C][C]=[C])=C1[C];161.1318:[C]1[C][C][C]([C])C([C][C][C]=[C])=C1[C];163.1127:[C]1[C][C]C2([C])C([C][C][C]3[C]2O3)=[C]1;173.132:C(=[C])([C])[C]1[C]C(=C([C])[C])[C]([C])[C][C]1;201.163:[C]1[C][C]C2([C])C([C][C](C(=[C])[C])[C][C]2)=C1[C];202.1665:[C]1[C][C]C2([C])C([C][C](C(=[C])[C])[C][C]2)=C1[C] 218.167065324 CNP0312090 C15H22O 79.0215:[C5H5O-2H]+;79.054:[C6H8-H]+;81.0696:[C6H9]+;83.0869:[C6H9+H]+H+;91.0547:[C7H9-2H]+;93.0695:[C7H9]+;95.0855:[C7H9+H]+H+;105.0693:[C8H11-2H]+;107.086:[C8H12-H]+;109.102:[C8H12]+H+;111.0806:[C7H10O]+H+;119.0877:[C9H12-H]+;121.1007:[C9H14-H]+;123.0804:[C8H10O]+H+;131.0856:[C10H13-2H]+;133.1011:[C10H15-2H]+;135.1169:[C10H15]+;145.1013:[C11H15-2H]+;159.117:[C12H17-2H]+;161.1318:[C12H17]+;163.1127:[C11H14O]+H+;173.132:[C13H18-H]+;201.163:[C15H22-H]+;202.1665:[C15H22]+ UHFFFAOYSA HPCVOEQSOLQFPZ 742.2180595880681 79.0215_146.9;79.054_193.9;81.0696_323.2;83.0869_323.2;91.0547_734.6;93.0695_323.2;95.0855_293.8;105.0693_470.1;107.086_208.6;109.102_199.8;111.0806_675.8;119.0877_138.1;121.1007_352.6;123.0804_117.5;131.0856_293.8;133.1011_249.8;135.1169_185.1;145.1013_617.0;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 24 59 623 623_CNP0312090 0.7967781907718923 0.6626107927924132 InChI=1S/C15H22O/c1-10(2)13-9-15(4)11(3)6-5-7-12(15)8-14(13)16/h8,11,13H,1,5-7,9H2,2-4H3 1244.0;1492.0;1392.0;1392.0;1903.0;1408.0;1308.0;1244.0;1044.0;960.0;1060.0;1244.0;796.0;1144.0;1639.0;1539.0;1439.0;796.0;1539.0;1291.0;1091.0;696.0;1244.0;843.0;743.0 2 79.0215:[C](=[C])[C]([C])[C]=O;79.054:[C]([C])[C]([C])[C]=[C];81.0696:[C]([C])[C]([C])[C]=[C];83.0869:[C]([C])([C])[C]([C])[C];91.0547:C(=[C])([C])[C]([C])[C][C];93.0695:[C]1[C][C][C][C]([C])[C]1;95.0855:[C]1[C][C][C][C]([C])[C]1;105.0693:[C]1[C][C]C(=[C])[C]([C])[C]1;107.086:[C]1[C][C]C(=[C])[C]([C])[C]1;109.102:[C]1[C][C][C][C]([C])[C]1[C];111.0806:C(=[C])([C])[C]([C])C([C])=O;119.0877:[C]1[C][C]C(=[C])C([C])([C])[C]1;121.1007:[C]1[C][C]C(=[C])[C]([C])[C]1[C];123.0804:C1([C])=[C]C([C][C][C]1[C])=O;130.0752:C(=[C])([C])[C]1[C][C]([C])[C]=[C][C]1;131.0856:C(=[C])([C])[C]1[C][C]([C])[C]=[C][C]1;133.1011:C(=[C])([C])[C]1[C][C]([C])[C]=[C][C]1;135.1169:[C]1[C][C]C(=[C])C([C])([C])[C]1[C];145.1013:C(=[C])([C])[C]1[C][C]([C])C([C])=[C][C]1;159.117:[C]1[C][C]C2=[C][C][C][C]C2([C])[C]1[C];161.1318:[C]1[C][C]C2=[C][C][C][C]C2([C])[C]1[C];163.1127:C(=[C])([C])[C]1[C][C]([C])C([C])=[C]C1=O;173.132:[C]1[C][C]C(=[C])C([C])([C][C][C]=[C])[C]1[C];201.163:[C]1[C][C]C2=[C][C][C]([C]C2([C])[C]1[C])C(=[C])[C];202.1665:[C]1[C][C]C2=[C][C][C]([C]C2([C])[C]1[C])C(=[C])[C] 218.167065324 CNP0172364 C15H22O 79.0215:[C5H5O-2H]+;79.054:[C6H8-H]+;81.0696:[C6H8]+H+;83.0869:[C6H11]+;91.0547:[C7H9-2H]+;93.0695:[C7H10-H]+;95.0855:[C7H10]+H+;105.0693:[C8H11-2H]+;107.086:[C8H11]+;109.102:[C8H13]+;111.0806:[C7H9O+H]+H+;119.0877:[C9H13-2H]+;121.1007:[C9H14-H]+;123.0804:[C8H9O+H]+H+;130.0752:[C10H12-2H]+;131.0856:[C10H12-H]+;133.1011:[C10H12]+H+;135.1169:[C10H16-H]+;145.1013:[C11H14-H]+;159.117:[C12H17-2H]+;161.1318:[C12H17]+;163.1127:[C11H14O]+H+;173.132:[C13H19-2H]+;201.163:[C15H22-H]+;202.1665:[C15H22]+ UHFFFAOYSA DIZRSLUNVNGBPA 742.2156515106334 79.0215_146.9;79.054_193.9;81.0696_323.2;83.0869_323.2;91.0547_734.6;93.0695_323.2;95.0855_293.8;105.0693_470.1;107.086_208.6;109.102_199.8;111.0806_675.8;119.0877_138.1;121.1007_352.6;123.0804_117.5;130.0752_135.2;131.0856_293.8;133.1011_249.8;135.1169_185.1;145.1013_617.0;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 25 59 623 623_CNP0172364 0.9158609201599633 0.6623152618910753 InChI=1S/C15H22O/c1-10(2)12-8-13-11(3)6-5-7-15(13,4)9-14(12)16/h5-9H2,1-4H3 1244.0;1492.0;1044.0;1144.0;1244.0;1044.0;1144.0;1903.0;1244.0;1244.0;796.0;1044.0;696.0;796.0;696.0;1244.0;1244.0;843.0;796.0;743.0;1392.0;1903.0;1408.0;796.0 2 79.0215:[C]([C])=[C]C([C])=O;79.054:[C]([C])=[C][C]([C])[C];81.0696:[C]([C])C([C])=[C][C];83.0869:[C]([C])C([C])=[C][C];91.0547:[C]1[C][C][C]([C])[C]=[C]1;93.0695:[C]1[C][C][C]([C])[C]=[C]1;95.0855:[C]1[C][C][C]([C])[C]=[C]1;105.0693:[C]1[C][C][C]([C])C([C])=[C]1;107.086:[C]1[C][C][C]([C])[C]=C1[C];109.102:[C]1[C][C][C]([C])[C]=C1[C];111.0806:C([C])([C])=C([C])C([C])=O;119.0877:[C]1[C][C]C([C])([C])C([C])=[C]1;121.1007:[C]1[C][C][C]([C])C([C])=C1[C];123.0804:[C]([C])=[C]C([C])([C])[C][C]=O;131.0856:C([C])([C])=C1[C][C][C]([C])[C][C]1;133.1011:[C]1[C][C][C]([C])C([C][C])=C1[C];135.1169:[C]1[C][C]C([C])([C])C([C])=C1[C];145.1013:C([C])([C])=C1[C][C]C([C])([C])[C][C]1;159.117:[C]1[C][C][C]([C])C([C][C]=[C][C])=C1[C];161.1318:[C]1[C][C][C]([C])C([C][C]=[C][C])=C1[C];163.1127:[C]1[C][C]C([C])([C][C]=O)C([C])=C1[C];173.132:[C]1[C][C]C([C])([C])C([C][C]=[C][C])=C1[C];201.163:[C]1[C][C]C2([C])[C][C]C([C]C2=C1[C])=C([C])[C];202.1665:[C]1[C][C]C2([C])[C][C]C([C]C2=C1[C])=C([C])[C] 218.167065324 CNP0407029 C15H22O 79.0215:[C5H5O-2H]+;79.054:[C6H8-H]+;81.0696:[C6H9]+;83.0869:[C6H9+H]+H+;91.0547:[C7H9-2H]+;93.0695:[C7H9]+;95.0855:[C7H9+H]+H+;105.0693:[C8H11-2H]+;107.086:[C8H12-H]+;109.102:[C8H12]+H+;111.0806:[C7H10O]+H+;119.0877:[C9H13-2H]+;121.1007:[C9H14-H]+;123.0804:[C8H10O]+H+;131.0856:[C10H13-2H]+;133.1011:[C10H14-H]+;135.1169:[C10H16-H]+;145.1013:[C11H15-2H]+;159.117:[C12H17-2H]+;161.1318:[C12H17]+;163.1127:[C11H16O-H]+;173.132:[C13H19-2H]+;201.163:[C15H22-H]+;202.1665:[C15H22]+ UHFFFAOYSA NNSAURXTYJMJBI 741.8846160628804 79.0215_146.9;79.054_193.9;81.0696_323.2;83.0869_323.2;91.0547_734.6;93.0695_323.2;95.0855_293.8;105.0693_470.1;107.086_208.6;109.102_199.8;111.0806_675.8;119.0877_138.1;121.1007_352.6;123.0804_117.5;131.0856_293.8;133.1011_249.8;135.1169_185.1;145.1013_617.0;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 24 59 623 623_CNP0407029 0.8640901237420545 0.6622962868414582 InChI=1S/C15H22O/c1-11-5-6-15(4)8-7-14(2,3)10-12(15)9-13(11)16/h5,9H,6-8,10H2,1-4H3 1408.0;1492.0;1392.0;796.0;1856.0;1592.0;1044.0;1856.0;1408.0;1308.0;1492.0;1539.0;1244.0;1044.0;1044.0;1639.0;1539.0;1244.0;796.0;1539.0;1539.0;1408.0;696.0;1244.0;843.0;743.0 2 79.0215:[C][C]=[C]C([C])=O;79.054:C(=[C])([C])[C]([C])[C];81.0696:[C](=[C])[C][C]([C])[C];83.0869:[C][C]C([C])([C])[C];91.0547:[C]([C])[C]([C])C(=[C])[C];93.0695:[C]([C]=[C][C])[C]([C])[C];95.0855:[C](=[C])[C]C([C])([C])[C];105.0693:[C]([C]=[C][C])[C]([C])[C][C];107.086:[C]1[C][C]([C])[C][C][C]1[C];109.102:[C]1[C][C]([C])[C][C][C]1[C];111.0806:[C](=[C][C]=O)[C][C]([C])[C];117.0685:[C]1[C]=C([C])[C][C]=[C][C]1[C];119.0877:[C]1[C][C]([C])[C]C(=[C])[C]1[C];121.1007:[C]1[C][C]([C])[C]C(=[C])[C]1[C];123.0804:[C](=[C][C]=O)[C]C([C])([C])[C];130.0752:[C]1[C]=C([C])[C][C]=[C]C1([C])[C];131.0856:[C]1[C]=C([C])[C][C]=[C]C1([C])[C];133.1011:[C]1[C][C]([C])[C]C(=[C])C1([C])[C];135.1169:[C]1[C]C([C])([C])[C]C(=[C])[C]1[C];145.1013:[C]1[C]=C([C])[C][C]=C([C])C1([C])[C];159.117:[C]1[C]=C([C])[C][C]=C([C])C1([C])[C][C];161.1318:[C]([C]=[C])C1([C])[C][C]C([C])([C])[C][C]1;163.1127:[C]1[C]=C([C])C([C]=C([C])C1([C])[C])=O;173.132:[C]([C]=[C])C1([C])[C][C]C([C])([C])[C]C1=[C];201.163:[C]1[C]=C([C])[C][C]=C2[C]C([C])([C])[C][C]C12[C];202.1665:[C]1[C]=C([C])[C][C]=C2[C]C([C])([C])[C][C]C12[C] 218.167065324 CNP0397200 C15H22O 79.0215:[C5H4O-H]+;79.054:[C6H8-H]+;81.0696:[C6H9]+;83.0869:[C6H12-H]+;91.0547:[C7H9-2H]+;93.0695:[C7H11-2H]+;95.0855:[C7H11]+;105.0693:[C8H11-2H]+;107.086:[C8H12-H]+;109.102:[C8H12]+H+;111.0806:[C7H9O+H]+H+;117.0685:[C9H10-H]+;119.0877:[C9H13-2H]+;121.1007:[C9H13]+;123.0804:[C8H11O]+;130.0752:[C10H12-2H]+;131.0856:[C10H12-H]+;133.1011:[C10H15-2H]+;135.1169:[C10H16-H]+;145.1013:[C11H14-H]+;159.117:[C12H16-H]+;161.1318:[C12H18-H]+;163.1127:[C11H14O]+H+;173.132:[C13H19-2H]+;201.163:[C15H22-H]+;202.1665:[C15H22]+ UHFFFAOYSA OZPMXIYTJXWCBY 741.8633613852217 79.0215_146.9;79.054_193.9;81.0696_323.2;83.0869_323.2;91.0547_734.6;93.0695_323.2;95.0855_293.8;105.0693_470.1;107.086_208.6;109.102_199.8;111.0806_675.8;117.0685_258.6;119.0877_138.1;121.1007_352.6;123.0804_117.5;130.0752_135.2;131.0856_293.8;133.1011_249.8;135.1169_185.1;145.1013_617.0;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 26 59 623 623_CNP0397200 0.8158883753420365 0.6622418775748765 InChI=1S/C15H22O/c1-10-4-6-13-11(2)5-7-14(12(3)9-16)15(13)8-10/h8-9,11,13-15H,3-7H2,1-2H3 1592.0;1044.0;1044.0;1044.0;796.0;696.0;1244.0;1244.0;1244.0;1044.0;1044.0;1044.0;696.0;1144.0;796.0;1244.0;843.0;796.0;743.0;796.0;1244.0;1044.0;796.0 2 79.0215:C(=[C])([C]=O)[C][C];79.054:[C]1[C][C]=[C][C][C]1;81.0696:[C][C]C([C])=[C][C];83.0869:[C]([C])[C][C]([C])[C];93.0695:[C]1[C]C([C])=[C][C][C]1;95.0855:[C]1[C]C([C])=[C][C][C]1;105.0693:[C]1[C][C]=[C][C][C]1[C][C];107.086:[C]1[C][C]=[C][C][C]1[C][C];109.102:[C]1[C][C]([C])[C]([C])[C][C]1;111.0806:[C]([C][C])[C]C(=[C])[C]=O;119.0877:[C]1[C][C]([C])[C][C][C]1[C]=[C];121.1007:[C]1[C]C([C])=[C][C][C]1[C][C];123.0804:[C]([C][C][C])[C]C(=[C])[C]=O;131.0856:[C]1[C]C([C])=[C][C]([C]1)[C][C]=[C];133.1011:[C]1[C]C([C])=[C][C]([C]1)[C][C]=[C];135.1169:[C]1[C]C([C])=[C][C][C]1[C]([C])[C];145.1013:[C]1[C]C([C])=[C][C]([C]1)[C]([C])[C]=[C];159.117:[C]1[C][C]([C])[C][C]([C]=[C][C])[C]1[C]=[C];161.1318:[C]1[C][C]([C])[C][C]([C]=[C][C])[C]1[C]=[C];163.1127:[C]1[C]C([C])=[C][C]([C]1)[C]C(=[C])[C]=O;173.132:[C]1[C][C]=[C][C]2[C]1[C]([C])[C][C][C]2[C]=[C];201.163:[C]1[C]C([C])=[C][C]2[C]1[C]([C])[C][C][C]2C(=[C])[C];202.1665:[C]1[C]C([C])=[C][C]2[C]1[C]([C])[C][C][C]2C(=[C])[C] 218.167065324 CNP0278147 C15H22O 79.0215:[C5H5O-2H]+;79.054:[C6H7]+;81.0696:[C6H9]+;83.0869:[C6H11]+;93.0695:[C7H10-H]+;95.0855:[C7H10]+H+;105.0693:[C8H11-2H]+;107.086:[C8H11]+;109.102:[C8H13]+;111.0806:[C7H9O+H]+H+;119.0877:[C9H13-2H]+;121.1007:[C9H14-H]+;123.0804:[C8H12O-H]+;131.0856:[C10H13-2H]+;133.1011:[C10H13]+;135.1169:[C10H16-H]+;145.1013:[C11H15-2H]+;159.117:[C12H17-2H]+;161.1318:[C12H17]+;163.1127:[C11H14O]+H+;173.132:[C13H18-H]+;201.163:[C15H22-H]+;202.1665:[C15H22]+ UHFFFAOYSA SVAPNGMAOHQQFJ 741.8024154880472 79.0215_146.9;79.054_193.9;81.0696_323.2;83.0869_323.2;93.0695_323.2;95.0855_293.8;105.0693_470.1;107.086_208.6;109.102_199.8;111.0806_675.8;119.0877_138.1;121.1007_352.6;123.0804_117.5;131.0856_293.8;133.1011_249.8;135.1169_185.1;145.1013_617.0;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 23 59 623 623_CNP0278147 0.9038700547468543 0.6620859692226798 InChI=1S/C15H22O/c1-9(2)12-6-5-10(3)15-13(8-12)11(4)7-14(15)16/h10-12H,1,5-8H2,2-4H3 1044.0;1244.0;796.0;696.0;1539.0;1244.0;796.0;1539.0;1244.0;1244.0;1044.0;1044.0;796.0;696.0;1308.0;1244.0;1492.0;843.0;1392.0;743.0;696.0;1244.0;1044.0;1044.0 2 79.0215:[C]1[C]C([C]=[C]1)=O;79.054:[C]([C])[C]([C])[C]=[C];81.0696:C(=[C])([C])[C]([C])[C];83.0869:C(=[C])([C])[C]([C])[C];91.0547:[C]1([C])[C][C][C]=C1[C];93.0695:[C]([C][C][C])[C][C]=[C];95.0855:[C]([C])[C]([C])C(=[C])[C];105.0693:[C]1[C][C]([C])[C]=[C][C][C]1;107.086:[C]1[C][C]([C])[C]=[C][C][C]1;109.102:[C]([C][C][C])[C]C(=[C])[C];111.0806:[C][C][C]([C])[C]C([C])=O;119.0877:C(=[C])([C])[C][C][C]=[C][C][C];121.1007:C(=[C])([C])[C][C][C]=[C][C][C];123.0804:[C]([C])C1=[C][C]([C])[C]C1=O;131.0856:[C]1[C][C]([C])[C]=[C][C][C]1[C]=[C];133.1011:[C]1[C][C]([C])[C]=[C][C][C]1[C]=[C];135.1169:[C]1[C][C]([C])[C]=C([C][C]1)[C][C];145.1013:C(=[C])([C])[C][C]C=1[C]([C])[C][C][C]1;159.117:[C]1[C][C]([C])[C]=C([C][C]1[C]=[C])[C][C];161.1318:[C]1[C][C]([C])[C]=C([C][C]1[C]=[C])[C][C];163.1127:C(=[C])([C])[C][C]C=1[C]([C])[C]C([C]1)=O;173.132:[C]1[C][C]([C])[C]=C([C][C]1[C]=[C])[C]([C])[C];201.163:[C]1[C][C]([C])C2=C([C][C]1C(=[C])[C])[C]([C])[C][C]2;202.1665:[C]1[C][C]([C])C2=C([C][C]1C(=[C])[C])[C]([C])[C][C]2 218.167065324 CNP0181301 C15H22O 79.0215:[C5H3O]+;79.054:[C6H9-2H]+;81.0696:[C6H10-H]+;83.0869:[C6H10]+H+;91.0547:[C7H8-H]+;93.0695:[C7H11-2H]+;95.0855:[C7H12-H]+;105.0693:[C8H11-2H]+;107.086:[C8H11]+;109.102:[C8H14-H]+;111.0806:[C7H10O]+H+;119.0877:[C9H12-H]+;121.1007:[C9H12]+H+;123.0804:[C8H10O]+H+;131.0856:[C10H13-2H]+;133.1011:[C10H13]+;135.1169:[C10H15]+;145.1013:[C11H14-H]+;159.117:[C12H17-2H]+;161.1318:[C12H17]+;163.1127:[C11H14O]+H+;173.132:[C13H19-2H]+;201.163:[C15H22-H]+;202.1665:[C15H22]+ UHFFFAOYSA NUWMTBMCSQWPDG 741.6277765892241 79.0215_146.9;79.054_193.9;81.0696_323.2;83.0869_323.2;91.0547_734.6;93.0695_323.2;95.0855_293.8;105.0693_470.1;107.086_208.6;109.102_199.8;111.0806_675.8;119.0877_138.1;121.1007_352.6;123.0804_117.5;131.0856_293.8;133.1011_249.8;135.1169_185.1;145.1013_617.0;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 24 59 623 623_CNP0181301 0.8589434083555275 0.661292296783128 InChI=1S/C15H22O/c1-12-5-4-6-13(2)8-10-15(9-7-12)14(3)11-16/h5,8,11,15H,3-4,6-7,9-10H2,1-2H3 1772.0;1244.0;796.0;696.0;1244.0;1044.0;796.0;1903.0;1244.0;1244.0;796.0;1044.0;696.0;796.0;696.0;796.0;1244.0;843.0;796.0;743.0;696.0;1244.0;796.0 2 79.0215:[C]([C])[C][C][C]=O;79.054:[C]([C][C])=[C][C][C];81.0696:[C]([C])C([C])=[C][C];83.0869:[C]([C])C([C])=[C][C];91.0547:[C]([C][C]C([C])=[C])=[C];93.0695:[C]([C][C]C([C])=[C])=[C];95.0855:[C]([C][C])=C([C])[C][C];105.0693:[C]([C][C]C([C])=[C][C])=[C];107.086:[C]([C][C]C([C])=[C])=[C][C];109.102:[C]([C][C]C([C])=[C])=[C][C];111.0806:[C]([C])[C]([C])C(=[C])[C]=O;119.0877:[C]([C]C([C])=[C])[C]([C])[C]=[C];121.1007:[C]([C][C]C([C])=[C])=C([C])[C];123.0804:[C]([C]=[C][C])[C]C(=[C])[C]=O;133.1011:[C]([C][C]C([C])=[C][C])=[C][C][C];135.1169:[C]([C][C]C([C])=[C][C])=C([C])[C];145.1013:[C]([C]C([C])=[C])[C]([C][C])C(=[C])[C];159.117:[C]([C]C([C])=[C])[C]([C][C]=[C][C])[C]=[C];161.1318:[C]([C]C([C])=[C])[C]([C][C]=[C][C])[C]=[C];163.1127:[C]([C])C([C])=[C][C][C]([C])C(=[C])[C]=O;173.132:[C]=1[C][C]C([C])=[C][C][C]([C][C][C]1)[C]=[C];201.163:[C]=1[C][C]C([C])=[C][C][C]([C][C]C1[C])C(=[C])[C];202.1665:[C]=1[C][C]C([C])=[C][C][C]([C][C]C1[C])C(=[C])[C] 218.167065324 CNP0246361 C15H22O 79.0215:[C5H5O-2H]+;79.054:[C6H9-2H]+;81.0696:[C6H10-H]+;83.0869:[C6H10]+H+;91.0547:[C7H9-2H]+;93.0695:[C7H9]+;95.0855:[C7H12-H]+;105.0693:[C8H11-2H]+;107.086:[C8H12-H]+;109.102:[C8H12]+H+;111.0806:[C7H10O]+H+;119.0877:[C9H13-2H]+;121.1007:[C9H14-H]+;123.0804:[C8H10O]+H+;133.1011:[C10H15-2H]+;135.1169:[C10H16-H]+;145.1013:[C11H15-2H]+;159.117:[C12H17-2H]+;161.1318:[C12H17]+;163.1127:[C11H16O-H]+;173.132:[C13H18-H]+;201.163:[C15H22-H]+;202.1665:[C15H22]+ UHFFFAOYSA AXUADEXBLHHYAJ 740.7387537824486 79.0215_146.9;79.054_193.9;81.0696_323.2;83.0869_323.2;91.0547_734.6;93.0695_323.2;95.0855_293.8;105.0693_470.1;107.086_208.6;109.102_199.8;111.0806_675.8;119.0877_138.1;121.1007_352.6;123.0804_117.5;133.1011_249.8;135.1169_185.1;145.1013_617.0;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 23 59 623 623_CNP0246361 0.8216404608372888 0.6609227872753713 InChI=1S/C15H22O/c1-11-5-7-15(8-6-11)12(2)9-13(16)10-14(15,3)4/h5,9H,6-8,10H2,1-4H3 1044.0;796.0;696.0;1856.0;796.0;696.0;1539.0;1244.0;1408.0;1044.0;1308.0;1392.0;696.0;1144.0;1244.0;1244.0;1044.0;843.0;960.0;743.0;796.0;796.0;696.0 2 79.054:[C]1[C]=[C][C][C][C]1;81.0696:[C][C]=C([C])[C][C];83.0869:[C][C]=C([C])[C][C];91.0547:[C]([C])[C]([C])C([C])=[C];93.0695:[C]1[C]=C([C])[C][C][C]1;95.0855:[C]1[C]=C([C])[C][C][C]1;105.0693:[C]1[C]=[C][C][C][C]1[C][C];107.086:[C]1[C]=[C][C][C][C]1[C][C];109.102:C([C])(=[C])[C]C([C])([C])[C];111.0806:[C]=[C]C([C][C]([C])[C])=O;117.0685:[C]1[C]=[C][C][C][C]1C([C])=[C];119.0877:[C]1[C]=[C][C][C][C]1C([C])=[C];121.1007:[C]1[C]=C([C])[C][C][C]1[C][C];123.0804:[C]([C])=[C]C([C][C]([C])[C])=O;133.1011:[C]1[C]=C([C])[C][C][C]1C([C])=[C];135.1169:[C]1[C]=C([C])[C][C][C]1C([C])=[C];145.1013:[C]1[C]=C([C])[C][C][C]1C([C])=[C][C];159.117:[C]1[C]=[C][C][C]C1(C([C])=[C])[C]([C])[C];161.1318:[C]1[C]=[C][C][C]C1(C([C])=[C])[C]([C])[C];163.1127:[C]1[C]=C([C])[C][C][C]1C([C])=[C][C]=O;173.132:[C]1[C]=[C][C][C]C1(C([C])=[C])C([C])([C])[C];201.163:[C]1[C]=C([C])[C][C]C12C([C])=[C][C][C]C2([C])[C];202.1665:[C]1[C]=C([C])[C][C]C12C([C])=[C][C][C]C2([C])[C] 218.167065324 CNP0324286 C15H22O 79.054:[C6H7]+;81.0696:[C6H10-H]+;83.0869:[C6H10]+H+;91.0547:[C7H9-2H]+;93.0695:[C7H10-H]+;95.0855:[C7H10]+H+;105.0693:[C8H10-H]+;107.086:[C8H10]+H+;109.102:[C8H12]+H+;111.0806:[C7H9O+H]+H+;117.0685:[C9H11-2H]+;119.0877:[C9H11]+;121.1007:[C9H13]+;123.0804:[C8H12O-H]+;133.1011:[C10H14-H]+;135.1169:[C10H14]+H+;145.1013:[C11H14-H]+;159.117:[C12H17-2H]+;161.1318:[C12H17]+;163.1127:[C11H14O]+H+;173.132:[C13H19-2H]+;201.163:[C15H22-H]+;202.1665:[C15H22]+ UHFFFAOYSA SNJATGMAHZJTNR 740.3248520726936 79.054_193.9;81.0696_323.2;83.0869_323.2;91.0547_734.6;93.0695_323.2;95.0855_293.8;105.0693_470.1;107.086_208.6;109.102_199.8;111.0806_675.8;117.0685_258.6;119.0877_138.1;121.1007_352.6;123.0804_117.5;133.1011_249.8;135.1169_185.1;145.1013_617.0;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 23 59 623 623_CNP0324286 0.8897394601249826 0.6604801100451735 InChI=1S/C15H22O/c1-9-5-6-11-14(4)8-7-10-12(14)15(9,11)16-13(10,2)3/h5,10-12H,6-8H2,1-4H3 1404.0;1392.0;1392.0;1256.0;1504.0;1404.0;1056.0;1392.0;808.0;1504.0;708.0;1404.0;1392.0;796.0;1392.0;1516.0;1404.0;820.0;1404.0;720.0;1404.0;1868.0;1404.0;1404.0 2 79.054:C([C])(=[C])[C][C][C];81.0696:[C]1[C][C][C][C]1[C];83.0869:[C]([C])[C]([C])[C][C];91.0547:[C]1[C]=C([C])[C]([C]1)[C];93.0695:[C]1[C]=C([C])[C]([C]1)[C];95.0855:[C]1[C][C][C]C1([C])[C];105.0693:[C]1[C]=C([C])[C][C]1[C][C];107.086:[C]1[C]=C([C])[C][C]1[C][C];109.102:[C]1[C][C][C]C1([C])[C][C];111.0806:C([C])(=[C])[C]O[C]([C])[C];119.0877:C([C])(=[C])[C]1[C]([C])[C]([C])[C]1;121.1007:[C]1[C]=C([C])[C][C]1[C]([C])[C];123.0804:[C]1[C]=C([C])[C]([C]1[C][C])[O];131.0856:[C]1[C][C][C]2C1([C])[C][C]2[C][C];133.1011:C([C])(=[C])[C]1[C]([C])C([C])([C])[C]1;135.1169:[C]1[C]=C([C])[C][C]1[C]([C])[C][C];143.0856:[C]1[C]=[C][C]2[C]1C3([C])[C][C][C][C]32;145.1013:[C]1[C]=[C][C]2[C]1C3([C])[C][C][C][C]32;159.117:[C]1[C]=C([C])[C]2[C]1C3([C])[C][C][C][C]32;161.1318:[C]1[C]=C([C])[C]2[C]1C3([C])[C][C][C][C]32;163.1127:[C]1[C][C]2[C]3C1([C])[C][C]3OC2([C])[C];173.132:[C]1[C]=C([C])[C]2[C]1[C]([C])[C]2[C][C]([C])[C];201.163:[C]1[C]=C([C])[C]2[C]1C3([C])[C][C][C]([C]32)[C]([C])[C];202.1665:[C]1[C]=C([C])[C]2[C]1C3([C])[C][C][C]([C]32)[C]([C])[C] 218.167065324 CNP0325963 C15H22O 79.054:[C6H7]+;81.0696:[C6H9]+;83.0869:[C6H10]+H+;91.0547:[C7H8-H]+;93.0695:[C7H8]+H+;95.0855:[C7H10]+H+;105.0693:[C8H10-H]+;107.086:[C8H10]+H+;109.102:[C8H12]+H+;111.0806:[C7H10O]+H+;119.0877:[C9H11]+;121.1007:[C9H12]+H+;123.0804:[C8H10O]+H+;131.0856:[C10H13-2H]+;133.1011:[C10H13]+;135.1169:[C10H14]+H+;143.0856:[C11H13-2H]+;145.1013:[C11H13]+;159.117:[C12H16-H]+;161.1318:[C12H16]+H+;163.1127:[C11H16O-H]+;173.132:[C13H18-H]+;201.163:[C15H22-H]+;202.1665:[C15H22]+ UHFFFAOYSA MMJLGRDTAHXVGD 739.8289924030441 79.054_193.9;81.0696_323.2;83.0869_323.2;91.0547_734.6;93.0695_323.2;95.0855_293.8;105.0693_470.1;107.086_208.6;109.102_199.8;111.0806_675.8;119.0877_138.1;121.1007_352.6;123.0804_117.5;131.0856_293.8;133.1011_249.8;135.1169_185.1;143.0856_126.3;145.1013_617.0;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 24 59 623 623_CNP0325963 0.7822572626586313 0.6604437958931519 InChI=1S/C15H22O/c1-10-7-5-6-8-11(2)14(16)13-12(10)9-15(13,3)4/h6,8,11-13H,1,5,7,9H2,2-4H3 1244.0;796.0;696.0;696.0;1244.0;1044.0;1144.0;1244.0;1539.0;1244.0;796.0;796.0;696.0;696.0;696.0;1244.0;1244.0;843.0;796.0;743.0;1044.0;1408.0;796.0 2 79.0215:[C]([C])=[C][C][C]=O;79.054:[C]([C][C][C]=[C])=[C];81.0696:[C]([C][C][C]=[C])=[C];83.0869:[C]([C][C])=[C][C][C];91.0547:[C]([C][C][C]=[C])=[C][C];93.0695:[C]([C][C][C]=[C])=[C][C];95.0855:[C]([C][C][C]=[C])=[C][C];105.0693:C(=[C])([C])[C]1[C][C]([C])[C]1;107.086:[C](=[C])[C]1[C]C([C])([C])[C]1;109.102:[C](=[C])[C]1[C]C([C])([C])[C]1;111.0806:[C]([C][C])=[C][C]([C])[C]=O;119.0877:[C]([C])C(=[C])[C]1[C][C]([C])[C]1;121.1007:C(=[C])([C])[C]1[C]C([C])([C])[C]1;123.0804:[C]1[C]C([C])([C])[C]1C([C])=O;133.1011:[C][C][C]C(=[C])[C]1[C][C]([C])[C]1;135.1169:[C]([C])C(=[C])[C]1[C]C([C])([C])[C]1;145.1013:[C]([C][C]C(=[C])[C]1[C][C]([C])[C]1)=[C];159.117:[C]=1[C][C]C(=[C])[C]([C])[C][C][C]([C])[C]1;161.1318:[C]([C][C]C(=[C])[C]1[C]C([C])([C])[C]1)=[C];163.1127:[C]=1[C][C]C(=[C])[C][C]C([C]([C])[C]1)=O;173.132:[C]([C][C]C(=[C])[C]1[C]C([C])([C])[C]1)=[C][C];201.163:[C]=1[C][C]C(=[C])[C]2[C]C([C])([C])[C]2[C][C]([C])[C]1;202.1665:[C]=1[C][C]C(=[C])[C]2[C]C([C])([C])[C]2[C][C]([C])[C]1 218.167065324 CNP0256472 C15H22O 79.0215:[C5H5O-2H]+;79.054:[C6H8-H]+;81.0696:[C6H8]+H+;83.0869:[C6H10]+H+;91.0547:[C7H9-2H]+;93.0695:[C7H9]+;95.0855:[C7H9+H]+H+;105.0693:[C8H11-2H]+;107.086:[C8H12-H]+;109.102:[C8H12]+H+;111.0806:[C7H10O]+H+;119.0877:[C9H13-2H]+;121.1007:[C9H14-H]+;123.0804:[C8H11O]+;133.1011:[C10H14-H]+;135.1169:[C10H16-H]+;145.1013:[C11H15-2H]+;159.117:[C12H16-H]+;161.1318:[C12H18-H]+;163.1127:[C11H14O]+H+;173.132:[C13H19-2H]+;201.163:[C15H22-H]+;202.1665:[C15H22]+ UHFFFAOYSA QGLAKZJZPXRQJR 739.7883155346699 79.0215_146.9;79.054_193.9;81.0696_323.2;83.0869_323.2;91.0547_734.6;93.0695_323.2;95.0855_293.8;105.0693_470.1;107.086_208.6;109.102_199.8;111.0806_675.8;119.0877_138.1;121.1007_352.6;123.0804_117.5;133.1011_249.8;135.1169_185.1;145.1013_617.0;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 23 59 623 623_CNP0256472 0.8343102316921996 0.6591025049308882 InChI=1S/C15H22O/c1-9-5-6-10(2)13-8-15(16)12(4)14(13)7-11(9)3/h7,9-10,13H,5-6,8H2,1-4H3 1044.0;1244.0;796.0;696.0;1703.0;1492.0;796.0;1492.0;1244.0;1044.0;1656.0;1539.0;1439.0;1392.0;696.0;1903.0;1408.0;1308.0;1539.0;1244.0;1044.0;696.0;1244.0;843.0;743.0 2 79.0215:[C]1[C]C([C]=[C]1)=O;79.054:[C][C][C]C([C])=[C];81.0696:[C]([C])([C])C([C])=[C];83.0869:[C]([C])([C])C([C])=[C];91.0547:C1([C])=C([C])[C][C][C]1;93.0695:[C]([C])[C]([C])[C]=[C][C];95.0855:[C][C][C]([C])C([C])=[C];105.0693:[C]([C])=[C]C(=[C][C])[C][C];107.086:[C]([C][C]C([C])=[C])[C][C];109.102:[C]([C][C]C([C])=[C])[C][C];111.0806:[C]([C])[C][C]C([C][C])=O;117.0685:[C]([C])=[C]C1=C([C])[C][C][C]1;119.0877:[C]([C])=[C]C1=C([C])[C][C][C]1;121.1007:[C]([C])([C])C([C])=[C][C]=[C][C];123.0804:[C]([C])[C]1[C]C(C([C])=[C]1)=O;131.0856:[C]([C])([C])[C]1[C][C]C([C])=C1[C];133.1011:[C]1[C][C]C([C])=[C][C][C][C]1[C];135.1169:[C]1[C][C]C([C])=[C][C][C][C]1[C];145.1013:[C]([C])C([C])=[C]C1=C([C])[C][C][C]1;159.117:[C]1[C][C]C([C])=[C]C(=[C][C])[C][C]1[C];161.1318:[C]1[C][C]C([C])=[C]C(=[C][C])[C][C]1[C];163.1127:[C]([C])C([C])=[C]C1=C([C])C([C][C]1)=O;173.132:[C]1[C][C]C([C])=[C]C(=[C][C])[C]([C])[C]1[C];201.163:[C]1[C][C]([C])C([C])=[C]C2=C([C])[C][C][C]2[C]1[C];202.1665:[C]1[C][C]([C])C([C])=[C]C2=C([C])[C][C][C]2[C]1[C] 218.167065324 CNP0167703 C15H22O 79.0215:[C5H3O]+;79.054:[C6H9-2H]+;81.0696:[C6H10-H]+;83.0869:[C6H10]+H+;91.0547:[C7H7]+;93.0695:[C7H10-H]+;95.0855:[C7H12-H]+;105.0693:[C8H10-H]+;107.086:[C8H13-2H]+;109.102:[C8H13]+;111.0806:[C7H10O]+H+;117.0685:[C9H10-H]+;119.0877:[C9H10]+H+;121.1007:[C9H13]+;123.0804:[C8H10O]+H+;131.0856:[C10H13-2H]+;133.1011:[C10H14-H]+;135.1169:[C10H14]+H+;145.1013:[C11H14-H]+;159.117:[C12H17-2H]+;161.1318:[C12H17]+;163.1127:[C11H14O]+H+;173.132:[C13H19-2H]+;201.163:[C15H22-H]+;202.1665:[C15H22]+ UHFFFAOYSA CQXXASZOSSOFRW 738.2858843092042 79.0215_146.9;79.054_193.9;81.0696_323.2;83.0869_323.2;91.0547_734.6;93.0695_323.2;95.0855_293.8;105.0693_470.1;107.086_208.6;109.102_199.8;111.0806_675.8;117.0685_258.6;119.0877_138.1;121.1007_352.6;123.0804_117.5;131.0856_293.8;133.1011_249.8;135.1169_185.1;145.1013_617.0;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 25 59 623 623_CNP0167703 0.8305971492761087 0.6581981420498736 InChI=1S/C15H22O/c1-9-7-11(16)8-10-5-6-12-13(14(12,2)3)15(9,10)4/h5,9,12-13H,6-8H2,1-4H3 1592.0;1408.0;796.0;696.0;1492.0;960.0;1244.0;1244.0;1592.0;796.0;1392.0;1392.0;1392.0;1144.0;1244.0;1244.0;1044.0;843.0;1144.0;743.0;960.0;1244.0;796.0;696.0 2 79.0215:[C][C]=[C][C][C]=O;79.054:[C]([C])[C]1[C][C]1[C];81.0696:[C]1([C])[C]C1([C])[C];83.0869:[C]1([C])[C]C1([C])[C];93.0695:[C][C]=[C][C]([C])[C][C];95.0855:[C]([C])[C]1[C]C1([C])[C];105.0693:[C]([C]=[C])[C]1[C]C1([C])[C];107.086:[C]([C]=[C])[C]1[C]C1([C])[C];109.102:[C][C]=C([C])[C]([C])[C][C];111.0806:[C]([C])([C]C([C])=O)[C][C];117.0685:[C]1[C]=[C][C]([C])[C]2[C]1[C]2[C];119.0877:[C]1[C]=[C][C]([C])[C]2[C]1[C]2[C];121.1007:[C]1[C]=[C][C]([C])[C]2[C]1[C]2[C];123.0804:[C]1([C])[C]C([C][C][C]1[C])=O;131.0856:[C]1[C]=C([C])[C]([C])[C]2[C]1[C]2[C];133.1011:[C]1[C]=[C][C]([C])[C]2[C]1C2([C])[C];135.1169:[C]1[C]=[C][C]([C])[C]2[C]1C2([C])[C];145.1013:[C]1[C]=[C]C([C])([C])[C]2[C]1C2([C])[C];159.117:[C]1[C]=C([C])C([C])([C])[C]2[C]1C2([C])[C];161.1318:[C]1[C]=[C]C([C])([C][C])[C]2[C]1C2([C])[C];163.1127:[C]1[C]=C2[C]C([C][C]C2([C])[C][C]1)=O;173.132:[C]1[C]=C([C])C([C])([C][C])[C]2[C]1C2([C])[C];201.163:[C]1[C]=C2[C][C][C][C]([C])C2([C])[C]3[C]1C3([C])[C];202.1665:[C]1[C]=C2[C][C][C][C]([C])C2([C])[C]3[C]1C3([C])[C] 218.167065324 CNP0230327 C15H22O 79.0215:[C5H5O-2H]+;79.054:[C6H8-H]+;81.0696:[C6H10-H]+;83.0869:[C6H10]+H+;93.0695:[C7H10-H]+;95.0855:[C7H11]+;105.0693:[C8H11-2H]+;107.086:[C8H11]+;109.102:[C8H12]+H+;111.0806:[C7H11O]+;117.0685:[C9H11-2H]+;119.0877:[C9H11]+;121.1007:[C9H11+H]+H+;123.0804:[C8H11O]+;131.0856:[C10H13-2H]+;133.1011:[C10H14-H]+;135.1169:[C10H14]+H+;145.1013:[C11H15-2H]+;159.117:[C12H17-2H]+;161.1318:[C12H18-H]+;163.1127:[C11H13O+H]+H+;173.132:[C13H19-2H]+;201.163:[C15H22-H]+;202.1665:[C15H22]+ UHFFFAOYSA NYVDTZCCCWPPPG 737.2728729121131 79.0215_146.9;79.054_193.9;81.0696_323.2;83.0869_323.2;93.0695_323.2;95.0855_293.8;105.0693_470.1;107.086_208.6;109.102_199.8;111.0806_675.8;117.0685_258.6;119.0877_138.1;121.1007_352.6;123.0804_117.5;131.0856_293.8;133.1011_249.8;135.1169_185.1;145.1013_617.0;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 24 59 623 623_CNP0230327 0.890037225788402 0.6581981420498736 InChI=1S/C15H22O/c1-9-12(16)8-6-10-5-7-11-13(14(11,2)3)15(9,10)4/h5,9,11,13H,6-8H2,1-4H3 1592.0;1408.0;796.0;696.0;1492.0;960.0;1244.0;1244.0;1592.0;796.0;1392.0;1392.0;1392.0;1144.0;1244.0;1244.0;1044.0;843.0;1144.0;743.0;960.0;1244.0;796.0;696.0 2 79.0215:[C]([C][C]=[C])[C]=O;79.054:[C]([C])[C]1[C][C]1[C];81.0696:[C]1([C])[C]C1([C])[C];83.0869:[C]1([C])[C]C1([C])[C];93.0695:[C]([C]=[C])[C][C]([C])[C];95.0855:[C]([C])[C]1[C]C1([C])[C];105.0693:[C]([C]=[C])[C]1[C]C1([C])[C];107.086:[C]([C]=[C])[C]1[C]C1([C])[C];109.102:[C]([C]=[C][C])[C][C]([C])[C];111.0806:[C]([C])(C([C])=O)[C]([C])[C];117.0685:[C]1[C]=[C][C]([C])[C]2[C]1[C]2[C];119.0877:[C]1[C]=[C][C]([C])[C]2[C]1[C]2[C];121.1007:[C]1[C]=[C][C]([C])[C]2[C]1[C]2[C];123.0804:[C]1[C][C][C]([C])[C]([C])C1=O;131.0856:[C]1[C]=C([C])[C]([C])[C]2[C]1[C]2[C];133.1011:[C]1[C]=[C][C]([C])[C]2[C]1C2([C])[C];135.1169:[C]1[C]=[C][C]([C])[C]2[C]1C2([C])[C];145.1013:[C]1[C]=[C]C([C])([C])[C]2[C]1C2([C])[C];159.117:[C]1[C]=C([C])C([C])([C])[C]2[C]1C2([C])[C];161.1318:[C]1[C]=[C]C([C])([C][C])[C]2[C]1C2([C])[C];163.1127:[C]1[C]=C2[C][C]C([C]C2([C])[C][C]1)=O;173.132:[C]1[C]=C([C][C])C([C])([C])[C]2[C]1C2([C])[C];201.163:[C]1[C]=C2[C][C][C][C]([C])C2([C])[C]3[C]1C3([C])[C];202.1665:[C]1[C]=C2[C][C][C][C]([C])C2([C])[C]3[C]1C3([C])[C] 218.167065324 CNP0280493 C15H22O 79.0215:[C5H5O-2H]+;79.054:[C6H8-H]+;81.0696:[C6H10-H]+;83.0869:[C6H10]+H+;93.0695:[C7H10-H]+;95.0855:[C7H11]+;105.0693:[C8H11-2H]+;107.086:[C8H11]+;109.102:[C8H12]+H+;111.0806:[C7H10O]+H+;117.0685:[C9H11-2H]+;119.0877:[C9H11]+;121.1007:[C9H11+H]+H+;123.0804:[C8H11O]+;131.0856:[C10H13-2H]+;133.1011:[C10H14-H]+;135.1169:[C10H14]+H+;145.1013:[C11H15-2H]+;159.117:[C12H17-2H]+;161.1318:[C12H18-H]+;163.1127:[C11H13O+H]+H+;173.132:[C13H19-2H]+;201.163:[C15H22-H]+;202.1665:[C15H22]+ UHFFFAOYSA VTAKEPOARDGNDA 737.2728729121131 79.0215_146.9;79.054_193.9;81.0696_323.2;83.0869_323.2;93.0695_323.2;95.0855_293.8;105.0693_470.1;107.086_208.6;109.102_199.8;111.0806_675.8;117.0685_258.6;119.0877_138.1;121.1007_352.6;123.0804_117.5;131.0856_293.8;133.1011_249.8;135.1169_185.1;145.1013_617.0;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 24 59 623 623_CNP0280493 0.8674829361035749 0.6575806038459833 InChI=1S/C15H22O/c1-11(2)14-9-8-12(3)6-5-7-13(4)10-15(14)16/h6-7H,5,8-10H2,1-4H3 1244.0;1044.0;796.0;696.0;1244.0;796.0;696.0;1903.0;1244.0;1244.0;796.0;1044.0;696.0;796.0;696.0;1244.0;1244.0;843.0;796.0;743.0;796.0;1408.0;796.0 2 79.0215:[C]([C])=[C]C([C])=O;79.054:[C]([C][C]=[C][C])=[C];81.0696:[C]([C])=C([C])[C][C];83.0869:[C]([C])=C([C])[C][C];91.0547:[C]([C][C]=C([C])[C])=[C];93.0695:[C]([C][C]=[C][C])=[C][C];95.0855:[C]([C][C]=[C][C])=[C][C];105.0693:[C]([C][C]=[C][C])=[C][C][C];107.086:[C]([C][C]=[C][C])=C([C])[C];109.102:[C]([C][C]=[C][C])=C([C])[C];111.0806:C([C])([C])=C([C])C([C])=O;119.0877:[C]([C][C]=C([C])[C])=[C][C][C];121.1007:[C]([C]C([C])=[C])[C]=C([C])[C];123.0804:[C]([C])C(=C([C])[C])C([C])=O;133.1011:[C]([C][C])=C([C])[C][C][C]=[C][C];135.1169:[C]([C])=C([C])[C][C][C]=C([C])[C];145.1013:[C][C][C]=C([C])[C][C][C]=C([C])[C];159.117:[C]([C][C]=[C][C])=C([C])[C][C][C]=[C][C];161.1318:[C]([C][C]=[C][C])=C([C])[C][C][C]=[C][C];163.1127:[C]([C])=C([C])[C]C(C([C])=C([C])[C])=O;173.132:[C]([C][C]=C([C])[C])=C([C])[C][C][C]=[C][C];201.163:[C]=1[C][C]=C([C])[C][C]C([C][C]C1[C])=C([C])[C];202.1665:[C]=1[C][C]=C([C])[C][C]C([C][C]C1[C])=C([C])[C] 218.167065324 CNP0284751 C15H22O 79.0215:[C5H5O-2H]+;79.054:[C6H7]+;81.0696:[C6H10-H]+;83.0869:[C6H10]+H+;91.0547:[C7H9-2H]+;93.0695:[C7H10-H]+;95.0855:[C7H10]+H+;105.0693:[C8H11-2H]+;107.086:[C8H12-H]+;109.102:[C8H12]+H+;111.0806:[C7H10O]+H+;119.0877:[C9H13-2H]+;121.1007:[C9H14-H]+;123.0804:[C8H12O-H]+;133.1011:[C10H14-H]+;135.1169:[C10H16-H]+;145.1013:[C11H15-2H]+;159.117:[C12H17-2H]+;161.1318:[C12H17]+;163.1127:[C11H16O-H]+;173.132:[C13H19-2H]+;201.163:[C15H22-H]+;202.1665:[C15H22]+ UHFFFAOYSA VFQUTODDWOXXJK 736.5811447885768 79.0215_146.9;79.054_193.9;81.0696_323.2;83.0869_323.2;91.0547_734.6;93.0695_323.2;95.0855_293.8;105.0693_470.1;107.086_208.6;109.102_199.8;111.0806_675.8;119.0877_138.1;121.1007_352.6;123.0804_117.5;133.1011_249.8;135.1169_185.1;145.1013_617.0;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 23 59 623 623_CNP0284751 0.8417943172917244 0.656288854059207 InChI=1S/C15H22O/c1-10(2)13-9-15(4)11(3)6-5-7-12(15)8-14(13)16/h8,11H,5-7,9H2,1-4H3 1244.0;1492.0;1392.0;1392.0;1903.0;1408.0;1308.0;1244.0;1044.0;960.0;1060.0;1244.0;796.0;1392.0;1639.0;1539.0;1439.0;796.0;1539.0;1455.0;1355.0;696.0;1244.0;843.0;743.0 2 79.0215:[C]([C])=C([C])[C]=O;79.054:[C]([C])[C]([C])[C]=[C];81.0696:[C]([C])[C]([C])[C]=[C];83.0869:[C]([C])([C])[C]([C])[C];91.0547:C([C])([C])=C([C])[C][C];93.0695:[C]1[C][C][C][C]([C])[C]1;95.0855:[C]1[C][C][C][C]([C])[C]1;105.0693:[C]1[C][C]C(=[C])[C]([C])[C]1;107.086:[C]1[C][C]C(=[C])[C]([C])[C]1;109.102:[C]1[C][C][C][C]([C])[C]1[C];111.0806:C([C])([C])=C([C])C([C])=O;119.0877:[C]1[C][C]C(=[C])C([C])([C])[C]1;121.1007:[C]1[C][C]C(=[C])[C]([C])[C]1[C];123.0804:[C]([C])([C])[C]([C])[C]=[C][C]=O;130.0752:C([C])([C])=C1[C][C]([C])[C]=[C][C]1;131.0856:C([C])([C])=C1[C][C]([C])[C]=[C][C]1;133.1011:C([C])([C])=C1[C][C]([C])[C]=[C][C]1;135.1169:[C]1[C][C]C(=[C])C([C])([C])[C]1[C];145.1013:C([C])([C])=C1[C][C]([C])C([C])=[C][C]1;159.117:[C]1[C][C]C2=[C][C][C][C]C2([C])[C]1[C];161.1318:[C]1[C][C]C2=[C][C][C][C]C2([C])[C]1[C];163.1127:C([C])([C])=C1[C][C]([C])C([C])=[C]C1=O;173.132:[C]1[C][C]C(=[C])C([C])([C][C]=[C][C])[C]1[C];201.163:[C]1[C][C]C2=[C][C]C([C]C2([C])[C]1[C])=C([C])[C];202.1665:[C]1[C][C]C2=[C][C]C([C]C2([C])[C]1[C])=C([C])[C] 218.167065324 CNP0270263 C15H22O 79.0215:[C5H5O-2H]+;79.054:[C6H8-H]+;81.0696:[C6H8]+H+;83.0869:[C6H11]+;91.0547:[C7H9-2H]+;93.0695:[C7H10-H]+;95.0855:[C7H10]+H+;105.0693:[C8H11-2H]+;107.086:[C8H11]+;109.102:[C8H13]+;111.0806:[C7H9O+H]+H+;119.0877:[C9H13-2H]+;121.1007:[C9H14-H]+;123.0804:[C8H10O]+H+;130.0752:[C10H12-2H]+;131.0856:[C10H12-H]+;133.1011:[C10H12]+H+;135.1169:[C10H16-H]+;145.1013:[C11H14-H]+;159.117:[C12H16-H]+;161.1318:[C12H16]+H+;163.1127:[C11H14O]+H+;173.132:[C13H19-2H]+;201.163:[C15H22-H]+;202.1665:[C15H22]+ UHFFFAOYSA DZOKWSREAZGFFC 735.1342065255576 79.0215_146.9;79.054_193.9;81.0696_323.2;83.0869_323.2;91.0547_734.6;93.0695_323.2;95.0855_293.8;105.0693_470.1;107.086_208.6;109.102_199.8;111.0806_675.8;119.0877_138.1;121.1007_352.6;123.0804_117.5;130.0752_135.2;131.0856_293.8;133.1011_249.8;135.1169_185.1;145.1013_617.0;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 25 59 623 623_CNP0270263 0.8777767638676088 0.6562872867517783 InChI=1S/C15H22O/c1-9(2)12-7-5-10(3)13-8-6-11(4)14(13)15(12)16/h10,12-13H,1,5-8H2,2-4H3 1244.0;796.0;696.0;696.0;1244.0;1044.0;1044.0;1539.0;1291.0;1244.0;796.0;1091.0;696.0;696.0;696.0;1244.0;1244.0;843.0;796.0;743.0;1044.0;1539.0;796.0 2 79.0215:[C](=[C])[C]([C])[C]=O;79.054:[C]1[C]C([C])=[C][C]1;81.0696:[C]1[C]C([C])=[C][C]1;83.0869:[C]([C])[C]C(=[C])[C];91.0547:[C]1[C]C([C])=[C][C]1[C];93.0695:[C]1[C]C([C])=[C][C]1[C];95.0855:[C]([C][C][C])[C][C]=[C];105.0693:[C]1[C]C([C])=[C][C]1[C][C];107.086:[C]1[C]C([C])=[C][C]1[C][C];109.102:[C]1[C]C([C])=[C][C]1[C][C];111.0806:[C]([C])[C](C(=[C])[C])[C]=O;119.0877:[C][C][C][C]1[C][C]C([C])=[C]1;121.1007:[C]1[C]C([C])=[C][C]1[C]([C])[C];123.0804:[C]([C][C][C])[C]([C]=[C])[C]=O;133.1011:[C]1[C]C([C])=C([C]1[C]([C])[C])[C];135.1169:[C][C][C]([C])[C]1[C][C]C([C])=[C]1;145.1013:[C]1[C]C([C])=C([C]1)[C][C]C(=[C])[C];159.117:[C]1[C][C]([C])[C]2[C][C]C([C])=C2[C][C]1;161.1318:[C]1[C][C]([C])[C]2[C][C]C([C])=C2[C][C]1;163.1127:[C]1[C]C([C])=C([C]1)C([C]C(=[C])[C])=O;173.132:[C]([C][C]([C])[C]1[C][C]C([C])=[C]1)[C][C]=[C];201.163:[C]1[C][C]([C])[C]2[C][C]C([C])=C2[C][C]1C(=[C])[C];202.1665:[C]1[C][C]([C])[C]2[C][C]C([C])=C2[C][C]1C(=[C])[C] 218.167065324 CNP0121252 C15H22O 79.0215:[C5H5O-2H]+;79.054:[C6H8-H]+;81.0696:[C6H8]+H+;83.0869:[C6H10]+H+;91.0547:[C7H9-2H]+;93.0695:[C7H9]+;95.0855:[C7H11]+;105.0693:[C8H11-2H]+;107.086:[C8H12-H]+;109.102:[C8H12]+H+;111.0806:[C7H10O]+H+;119.0877:[C9H13-2H]+;121.1007:[C9H14-H]+;123.0804:[C8H11O]+;133.1011:[C10H14-H]+;135.1169:[C10H16-H]+;145.1013:[C11H14-H]+;159.117:[C12H17-2H]+;161.1318:[C12H17]+;163.1127:[C11H14O]+H+;173.132:[C13H19-2H]+;201.163:[C15H22-H]+;202.1665:[C15H22]+ UHFFFAOYSA CJWIRAUUWUXYQH 735.1324509246574 79.0215_146.9;79.054_193.9;81.0696_323.2;83.0869_323.2;91.0547_734.6;93.0695_323.2;95.0855_293.8;105.0693_470.1;107.086_208.6;109.102_199.8;111.0806_675.8;119.0877_138.1;121.1007_352.6;123.0804_117.5;133.1011_249.8;135.1169_185.1;145.1013_617.0;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 23 59 623 623_CNP0121252 0.8597305284579628 0.6556582040807147 InChI=1S/C15H22O/c1-10-7-8-15-11(2)5-6-12(13(15)9-10)14(3,4)16-15/h5,9,12-13H,6-8H2,1-4H3 1492.0;1392.0;1404.0;1256.0;1404.0;1056.0;1392.0;808.0;1504.0;708.0;1404.0;1392.0;796.0;1392.0;1516.0;1868.0;1492.0;820.0;1392.0;720.0;1404.0;1868.0;1404.0;1392.0 2 79.054:[C]([C])=[C][C][C][C];81.0696:[C]([C])=[C][C][C][C];83.0869:[C]([C])([C])[C]([C])[C];93.0695:C([C])([C])=[C][C][C][C];95.0855:C([C])([C])=[C][C][C][C];105.0693:[C]1[C]=C([C])[C]([C])[C][C]1;107.086:[C]1[C]=C([C])[C]([C])[C][C]1;109.102:[C][C]C([C])=[C][C][C][C];111.0806:C([C])(=[C])[C]O[C]([C])[C];117.0685:[C]1[C]=C([C])[C]([C])[C]([C])[C]1;119.0877:[C]([C]=[C][C])[C][C][C]=[C][C];121.1007:[C]([C]=[C][C])[C][C][C]=[C][C];123.0804:[C]1[C]=C([C])C([C])([C][C]1)[O];131.0856:[C]1[C]=C([C])[C]([C][C])[C]([C])[C]1;133.1011:C([C])([C])=[C][C][C]([C])C([C])=[C];135.1169:[C]([C]=[C][C])[C][C][C]=C([C])[C];143.0856:[C]1[C]=C([C])[C]2[C][C][C]=[C][C]2[C]1;145.1013:[C]1[C]=C([C])[C]2[C][C][C]=[C][C]2[C]1;159.117:[C]1[C]=C([C])[C]2[C][C]C([C])=[C][C]2[C]1;161.1318:[C]1[C]=C([C])[C]2[C][C]C([C])=[C][C]2[C]1;163.1127:[C]1[C]=C([C])C2([C])[C][C]1C([C])([C])O2;173.132:[C]1[C]=C([C])[C][C]([C]=[C][C])[C]1[C]([C])[C];201.163:[C]1[C]=C([C])[C]2[C][C]C([C])=[C][C]2[C]1[C]([C])[C];202.1665:[C]1[C]=C([C])[C]2[C][C]C([C])=[C][C]2[C]1[C]([C])[C] 218.167065324 CNP0269062 C15H22O 79.054:[C6H8-H]+;81.0696:[C6H8]+H+;83.0869:[C6H10]+H+;93.0695:[C7H9]+;95.0855:[C7H10]+H+;105.0693:[C8H10-H]+;107.086:[C8H10]+H+;109.102:[C8H12]+H+;111.0806:[C7H10O]+H+;117.0685:[C9H11-2H]+;119.0877:[C9H12-H]+;121.1007:[C9H12]+H+;123.0804:[C8H10O]+H+;131.0856:[C10H13-2H]+;133.1011:[C10H13]+;135.1169:[C10H14]+H+;143.0856:[C11H13-2H]+;145.1013:[C11H13]+;159.117:[C12H16-H]+;161.1318:[C12H16]+H+;163.1127:[C11H16O-H]+;173.132:[C13H18-H]+;201.163:[C15H22-H]+;202.1665:[C15H22]+ UHFFFAOYSA JQNDHAYUYJSOKV 734.4277914026026 79.054_193.9;81.0696_323.2;83.0869_323.2;93.0695_323.2;95.0855_293.8;105.0693_470.1;107.086_208.6;109.102_199.8;111.0806_675.8;117.0685_258.6;119.0877_138.1;121.1007_352.6;123.0804_117.5;131.0856_293.8;133.1011_249.8;135.1169_185.1;143.0856_126.3;145.1013_617.0;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 24 59 623 623_CNP0269062 0.7952261310305656 0.6556153137198766 InChI=1S/C15H22O/c1-9(2)13-8-15(16)11(4)12-6-5-10(3)7-14(12)13/h11-14H,1,3,5-8H2,2,4H3 1244.0;1408.0;1044.0;1144.0;796.0;696.0;1244.0;1244.0;1244.0;796.0;1044.0;1044.0;696.0;1144.0;1244.0;1244.0;843.0;796.0;743.0;796.0;1244.0;1044.0;1044.0 2 79.0215:[C](=[C])[C][C][C]=O;79.054:[C]1[C][C][C][C][C]1;81.0696:[C][C]C(=[C])[C][C];83.0869:[C][C]C(=[C])[C][C];93.0695:[C]1[C]C(=[C])[C][C][C]1;95.0855:[C]1[C]C(=[C])[C][C][C]1;105.0693:[C]1[C]C(=[C])[C][C][C]1[C];107.086:[C]1[C]C(=[C])[C][C][C]1[C];109.102:[C]([C]C(=[C])[C])[C][C][C];111.0806:[C](=[C])[C][C]C([C][C])=O;119.0877:[C]1[C]C(=[C])[C][C]([C]1)[C][C];121.1007:[C]1[C]C(=[C])[C][C][C]1[C][C];123.0804:C(=[C])([C])[C][C]C([C][C])=O;131.0856:[C]1[C]C(=[C])[C][C]([C]1)[C][C]=[C];133.1011:[C]1[C]C(=[C])[C][C]([C]1)[C][C]=[C];135.1169:[C][C]C(=[C])[C][C][C]C(=[C])[C];145.1013:[C]1[C]C(=[C])[C][C]([C]1)[C]([C])[C]=[C];159.117:[C]1[C]C(=[C])[C][C]([C]1[C][C])[C][C]=[C];161.1318:[C]1[C]C(=[C])[C][C]([C]1)[C]([C])C(=[C])[C];163.1127:[C]1[C]C(=[C])[C][C]2[C]1[C]C([C][C]2)=O;173.132:[C]1[C]C(=[C])[C][C]([C]1[C][C])[C]([C])[C]=[C];201.163:[C]1[C]C(=[C])[C][C]2[C]1[C]([C])[C][C][C]2C(=[C])[C];202.1665:[C]1[C]C(=[C])[C][C]2[C]1[C]([C])[C][C][C]2C(=[C])[C] 218.167065324 CNP0112968 C15H22O 79.0215:[C5H5O-2H]+;79.054:[C6H8-H]+;81.0696:[C6H9]+;83.0869:[C6H9+H]+H+;93.0695:[C7H10-H]+;95.0855:[C7H10]+H+;105.0693:[C8H11-2H]+;107.086:[C8H11]+;109.102:[C8H13]+;111.0806:[C7H9O+H]+H+;119.0877:[C9H13-2H]+;121.1007:[C9H14-H]+;123.0804:[C8H12O-H]+;131.0856:[C10H13-2H]+;133.1011:[C10H13]+;135.1169:[C10H15]+;145.1013:[C11H15-2H]+;159.117:[C12H17-2H]+;161.1318:[C12H18-H]+;163.1127:[C11H14O]+H+;173.132:[C13H19-2H]+;201.163:[C15H22-H]+;202.1665:[C15H22]+ UHFFFAOYSA VBTALUUAPIOMQJ 734.3797482716133 79.0215_146.9;79.054_193.9;81.0696_323.2;83.0869_323.2;93.0695_323.2;95.0855_293.8;105.0693_470.1;107.086_208.6;109.102_199.8;111.0806_675.8;119.0877_138.1;121.1007_352.6;123.0804_117.5;131.0856_293.8;133.1011_249.8;135.1169_185.1;145.1013_617.0;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 23 59 623 623_CNP0112968 0.7826225885621184 0.6550483906100906 InChI=1S/C15H22O/c1-11-5-4-6-12(10-16)9-14-13(8-7-11)15(14,2)3/h5,9-10,13-14H,4,6-8H2,1-3H3 1492.0;1244.0;796.0;696.0;1244.0;1044.0;796.0;1244.0;1244.0;1244.0;1044.0;1044.0;960.0;796.0;1060.0;796.0;1244.0;843.0;1044.0;743.0;696.0;1244.0;796.0 2 79.0215:[C](=[C][C][C])[C]=O;79.054:[C]([C][C])=[C][C][C];81.0696:[C]([C])=C([C])[C][C];83.0869:[C]([C])=C([C])[C][C];91.0547:[C]([C][C][C]=[C])=[C][C];93.0695:[C]([C][C][C]=[C])=[C][C];95.0855:[C]([C])[C]1[C]C1([C])[C];105.0693:[C]([C])=[C][C]1[C]C1([C])[C];107.086:[C]([C])=[C][C]1[C]C1([C])[C];109.102:[C]([C])[C]1[C]([C])C1([C])[C];111.0806:[C]([C][C][C][C]=O)=[C][C];119.0877:[C]([C][C][C]=[C])=C([C])[C][C];121.1007:[C]([C][C][C]=[C])=C([C])[C][C];123.0804:[C]([C][C]C(=[C])[C]=O)=[C][C];133.1011:[C]([C])[C]=[C][C]1[C]([C])C1([C])[C];135.1169:[C]([C]C([C])=[C])[C]1[C]C1([C])[C];145.1013:[C]=1[C][C][C]=[C][C][C][C][C]C1[C];159.117:[C]([C]C([C])=[C])[C]1[C]([C]=[C])C1([C])[C];161.1318:[C]([C]C([C])=[C])[C]1[C]([C]=[C])C1([C])[C];163.1127:[C]([C])C(=[C][C]1[C]([C])C1([C])[C])[C]=O;173.132:[C]=1[C][C][C]=[C][C]2[C]([C][C][C]1)C2([C])[C];201.163:[C]=1[C][C]C(=[C][C]2[C]([C][C]C1[C])C2([C])[C])[C];202.1665:[C]=1[C][C]C(=[C][C]2[C]([C][C]C1[C])C2([C])[C])[C] 218.167065324 CNP0180240 C15H22O 79.0215:[C5H4O-H]+;79.054:[C6H9-2H]+;81.0696:[C6H10-H]+;83.0869:[C6H10]+H+;91.0547:[C7H9-2H]+;93.0695:[C7H9]+;95.0855:[C7H12-H]+;105.0693:[C8H11-2H]+;107.086:[C8H11]+;109.102:[C8H13]+;111.0806:[C7H9O+H]+H+;119.0877:[C9H13-2H]+;121.1007:[C9H13]+;123.0804:[C8H10O]+H+;133.1011:[C10H15-2H]+;135.1169:[C10H16-H]+;145.1013:[C11H15-2H]+;159.117:[C12H17-2H]+;161.1318:[C12H17]+;163.1127:[C11H16O-H]+;173.132:[C13H18-H]+;201.163:[C15H22-H]+;202.1665:[C15H22]+ UHFFFAOYSA BLCUVJCHWZPQCX 733.7447160477749 79.0215_146.9;79.054_193.9;81.0696_323.2;83.0869_323.2;91.0547_734.6;93.0695_323.2;95.0855_293.8;105.0693_470.1;107.086_208.6;109.102_199.8;111.0806_675.8;119.0877_138.1;121.1007_352.6;123.0804_117.5;133.1011_249.8;135.1169_185.1;145.1013_617.0;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 23 59 623 623_CNP0180240 0.8296065798662349 0.6545071244812241 InChI=1S/C15H22O/c1-11(2)14-9-8-12(3)6-5-7-13(4)10-15(14)16/h7-8,14H,1,5-6,9-10H2,2-4H3 1244.0;1244.0;796.0;696.0;1244.0;1044.0;960.0;1903.0;1244.0;1244.0;796.0;1044.0;696.0;696.0;696.0;1244.0;1244.0;843.0;796.0;743.0;960.0;1244.0;796.0 2 79.0215:[C](=[C])[C]C([C])=O;79.054:[C]([C]=C([C])[C])[C];81.0696:[C]([C])C([C])=[C][C];83.0869:[C]([C])C([C])=[C][C];91.0547:[C]([C]=[C][C])[C][C]=[C];93.0695:[C]([C]=[C][C])[C][C]=[C];95.0855:[C]([C][C]=[C][C])[C][C];105.0693:[C]([C][C]=[C][C])[C]=[C][C];107.086:[C]([C][C]=[C][C])C([C])=[C];109.102:[C]([C][C]=[C][C])C([C])=[C];111.0806:C(=[C])([C])[C]([C])C([C])=O;119.0877:[C]([C][C]=C([C])[C])[C]=[C][C];121.1007:[C]([C]=C([C])[C])[C]C(=[C])[C];123.0804:[C]([C])[C](C(=[C])[C])C([C])=O;133.1011:[C]([C][C]=[C][C])C([C])=[C][C][C];135.1169:[C]([C])C([C])=[C][C][C]C(=[C])[C];145.1013:[C]([C])[C](C(=[C])[C])[C][C]C([C])=[C];159.117:[C]([C][C]=[C][C])C([C])=[C][C][C][C]=[C];161.1318:[C]([C][C]=[C][C])C([C])=[C][C][C][C]=[C];163.1127:[C]1[C][C]=C([C])[C]C([C][C][C]=[C]1)=O;173.132:[C]([C][C]=C([C])[C])C([C])=[C][C][C][C]=[C];201.163:[C]1[C][C]=C([C])[C][C][C]([C][C]=C1[C])C(=[C])[C];202.1665:[C]1[C][C]=C([C])[C][C][C]([C][C]=C1[C])C(=[C])[C] 218.167065324 CNP0329187 C15H22O 79.0215:[C5H5O-2H]+;79.054:[C6H9-2H]+;81.0696:[C6H10-H]+;83.0869:[C6H10]+H+;91.0547:[C7H9-2H]+;93.0695:[C7H9]+;95.0855:[C7H11]+;105.0693:[C8H11-2H]+;107.086:[C8H12-H]+;109.102:[C8H12]+H+;111.0806:[C7H10O]+H+;119.0877:[C9H13-2H]+;121.1007:[C9H14-H]+;123.0804:[C8H11O]+;133.1011:[C10H15-2H]+;135.1169:[C10H16-H]+;145.1013:[C11H15-2H]+;159.117:[C12H17-2H]+;161.1318:[C12H17]+;163.1127:[C11H14O]+H+;173.132:[C13H19-2H]+;201.163:[C15H22-H]+;202.1665:[C15H22]+ UHFFFAOYSA ZVSZHMFUICOVPY 733.1384231880038 79.0215_146.9;79.054_193.9;81.0696_323.2;83.0869_323.2;91.0547_734.6;93.0695_323.2;95.0855_293.8;105.0693_470.1;107.086_208.6;109.102_199.8;111.0806_675.8;119.0877_138.1;121.1007_352.6;123.0804_117.5;133.1011_249.8;135.1169_185.1;145.1013_617.0;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 23 59 623 623_CNP0329187 0.7953693743623959 0.6538536367124638 InChI=1S/C15H22O/c1-9(2)12-7-14-10(3)5-6-13(14)11(4)15(16)8-12/h10,12,14H,1,5-8H2,2-4H3 1244.0;1408.0;796.0;696.0;1244.0;1044.0;960.0;1539.0;1244.0;1244.0;796.0;1044.0;696.0;696.0;696.0;1244.0;1539.0;843.0;796.0;743.0;960.0;1244.0;1044.0 2 79.0215:[C](=[C])[C][C][C]=O;79.054:[C]1[C][C][C]([C])[C]1;81.0696:C(=[C])([C])[C]([C])[C];83.0869:C(=[C])([C])[C]([C])[C];91.0547:[C]1[C][C][C]C1=[C][C];93.0695:[C]1[C][C][C]C1=[C][C];95.0855:[C]1[C][C]([C])[C]([C])[C]1;105.0693:[C]1[C][C][C]([C])C1=[C][C];107.086:[C]1[C][C]([C])[C]C1=[C][C];109.102:[C]1[C][C]([C])[C]C1=[C][C];111.0806:C(=[C])([C])[C]([C])[C][C]=O;119.0877:[C]1[C][C]([C])[C]C1=C([C])[C];121.1007:[C]1[C][C]([C])[C]([C])C1=[C][C];123.0804:C(=[C])([C])[C][C]C([C][C])=O;133.1011:[C]1[C][C]([C])[C]([C][C])C1=[C][C];135.1169:[C]1[C][C]([C])[C]([C][C])C1=[C][C];145.1013:C(=[C])([C])[C]1[C][C][C]=C([C])[C][C]1;159.117:[C]1[C][C]([C])[C]([C][C][C]=[C])C1=[C][C];161.1318:[C]1[C][C]([C])[C]([C][C][C]=[C])C1=[C][C];163.1127:C(=[C])([C])[C]1[C][C][C]=C([C])C([C]1)=O;173.132:[C]1[C][C]([C])[C]([C][C]([C])[C]=[C])C1=[C][C];201.163:[C]1[C][C]([C])[C]2[C][C]([C][C]C([C])=C12)C(=[C])[C];202.1665:[C]1[C][C]([C])[C]2[C][C]([C][C]C([C])=C12)C(=[C])[C] 218.167065324 CNP0193599 C15H22O 79.0215:[C5H5O-2H]+;79.054:[C6H8-H]+;81.0696:[C6H10-H]+;83.0869:[C6H10]+H+;91.0547:[C7H9-2H]+;93.0695:[C7H9]+;95.0855:[C7H11]+;105.0693:[C8H11-2H]+;107.086:[C8H12-H]+;109.102:[C8H12]+H+;111.0806:[C7H10O]+H+;119.0877:[C9H12-H]+;121.1007:[C9H14-H]+;123.0804:[C8H11O]+;133.1011:[C10H15-2H]+;135.1169:[C10H15]+;145.1013:[C11H14-H]+;159.117:[C12H17-2H]+;161.1318:[C12H17]+;163.1127:[C11H14O]+H+;173.132:[C13H19-2H]+;201.163:[C15H22-H]+;202.1665:[C15H22]+ UHFFFAOYSA YMXAKLYWISOQCM 732.4064265840841 79.0215_146.9;79.054_193.9;81.0696_323.2;83.0869_323.2;91.0547_734.6;93.0695_323.2;95.0855_293.8;105.0693_470.1;107.086_208.6;109.102_199.8;111.0806_675.8;119.0877_138.1;121.1007_352.6;123.0804_117.5;133.1011_249.8;135.1169_185.1;145.1013_617.0;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 23 59 623 623_CNP0193599 0.8624806676128112 0.65344086135583 InChI=1S/C15H22O/c1-11-5-4-7-15(3)8-6-13(9-14(11)15)12(2)10-16/h10,13-14H,1-2,4-9H2,3H3 1244.0;1044.0;1044.0;1244.0;1044.0;1044.0;1244.0;1244.0;1244.0;796.0;1044.0;696.0;796.0;696.0;796.0;1244.0;843.0;796.0;743.0;1392.0;1244.0;796.0 2 79.054:[C][C][C]([C])[C]=[C];81.0696:[C][C][C]([C])[C]=[C];83.0869:[C][C][C][C]([C])[C];91.0547:[C]1[C][C][C][C]C1=[C];93.0695:[C]1[C][C][C][C]C1=[C];95.0855:[C]1[C][C][C][C][C]1[C];105.0693:[C]1[C][C][C]([C])[C]C1=[C];107.086:[C]1[C][C][C]([C])[C]C1=[C];109.102:[C]1[C][C][C]([C])[C]C1=[C];111.0806:[C][C][C]([C])C(=[C])[C]=O;119.0877:[C]1[C][C]([C][C][C]1[C])[C]=[C];121.1007:[C]1[C][C]C([C])([C])[C]C1=[C];123.0804:[C][C][C]([C][C])C(=[C])[C]=O;133.1011:[C]1[C][C][C][C](C(=[C])[C])[C]1[C];135.1169:[C]1[C][C]C([C])([C])[C]([C])C1=[C];145.1013:[C]1[C][C]([C][C]([C]=[C])[C]1[C])[C]=[C];159.117:[C]1[C][C][C]([C])[C]([C][C][C]=[C])C1=[C];161.1318:[C]1[C][C][C]([C])[C]([C][C][C]=[C])C1=[C];163.1127:[C]1[C][C]([C][C]C1([C])[C])C(=[C])[C]=O;173.132:[C]1[C][C][C]2[C][C][C]([C][C]2C1=[C])[C]=[C];201.163:[C]1[C][C]C2([C])[C][C][C]([C][C]2C1=[C])C(=[C])[C];202.1665:[C]1[C][C]C2([C])[C][C][C]([C][C]2C1=[C])C(=[C])[C] 218.167065324 CNP0244807 C15H22O 79.054:[C6H9-2H]+;81.0696:[C6H9]+;83.0869:[C6H11]+;91.0547:[C7H9-2H]+;93.0695:[C7H9]+;95.0855:[C7H11]+;105.0693:[C8H11-2H]+;107.086:[C8H12-H]+;109.102:[C8H12]+H+;111.0806:[C7H10O]+H+;119.0877:[C9H13-2H]+;121.1007:[C9H14-H]+;123.0804:[C8H11O]+;133.1011:[C10H15-2H]+;135.1169:[C10H16-H]+;145.1013:[C11H15-2H]+;159.117:[C12H17-2H]+;161.1318:[C12H17]+;163.1127:[C11H16O-H]+;173.132:[C13H18-H]+;201.163:[C15H22-H]+;202.1665:[C15H22]+ UHFFFAOYSA QTCANKDTWWSCMR 731.9440611448488 79.054_193.9;81.0696_323.2;83.0869_323.2;91.0547_734.6;93.0695_323.2;95.0855_293.8;105.0693_470.1;107.086_208.6;109.102_199.8;111.0806_675.8;119.0877_138.1;121.1007_352.6;123.0804_117.5;133.1011_249.8;135.1169_185.1;145.1013_617.0;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 22 59 623 623_CNP0244807 0.7950923918932823 0.651990039149479 InChI=1S/C15H22O/c1-10-6-5-7-11(2)14(16)9-13-12(8-10)15(13,3)4/h7-8,12-13H,5-6,9H2,1-4H3 1244.0;1408.0;796.0;696.0;1244.0;1044.0;960.0;1903.0;1244.0;1244.0;796.0;1044.0;696.0;796.0;696.0;1244.0;1244.0;843.0;796.0;743.0;960.0;1244.0;796.0 2 79.0215:[C]([C])=[C]C([C])=O;79.054:[C]([C][C]=[C][C])[C];81.0696:[C]1([C])[C]C1([C])[C];83.0869:[C]1([C])[C]C1([C])[C];91.0547:[C]=[C][C]1[C]C1([C])[C];93.0695:[C]=[C][C]1[C]C1([C])[C];95.0855:[C]1([C])[C]([C])C1([C])[C];105.0693:[C]=[C][C]1[C]([C])C1([C])[C];107.086:[C]([C])=[C][C]1[C]C1([C])[C];109.102:[C]([C])=[C][C]1[C]C1([C])[C];111.0806:[C][C][C]=C([C])C([C])=O;119.0877:[C]([C])=[C][C]1[C]([C])C1([C])[C];121.1007:C([C])([C])=[C][C]1[C]C1([C])[C];123.0804:[C]([C][C]=C([C])[C]=O)[C][C];133.1011:[C]([C])[C]=[C][C]1[C]([C])C1([C])[C];135.1169:C([C])([C])=[C][C]1[C]([C])C1([C])[C];145.1013:C([C])(=[C])[C][C][C]1[C]([C])C1([C])[C];159.117:[C]([C][C]=[C][C])[C]=[C][C]1[C]C1([C])[C];161.1318:[C]([C][C]=[C][C])[C]=[C][C]1[C]C1([C])[C];163.1127:[C]([C])=C([C])C([C][C]1[C]C1([C])[C])=O;173.132:[C]([C][C]=[C][C])[C]=[C][C]1[C]([C])C1([C])[C];201.163:[C]1[C][C]=C([C])[C][C][C]2[C]([C]=C1[C])C2([C])[C];202.1665:[C]1[C][C]=C([C])[C][C][C]2[C]([C]=C1[C])C2([C])[C] 218.167065324 CNP0435103 C15H22O 79.0215:[C5H5O-2H]+;79.054:[C6H8-H]+;81.0696:[C6H10-H]+;83.0869:[C6H10]+H+;91.0547:[C7H9-2H]+;93.0695:[C7H9]+;95.0855:[C7H11]+;105.0693:[C8H11-2H]+;107.086:[C8H12-H]+;109.102:[C8H12]+H+;111.0806:[C7H10O]+H+;119.0877:[C9H13-2H]+;121.1007:[C9H14-H]+;123.0804:[C8H11O]+;133.1011:[C10H15-2H]+;135.1169:[C10H16-H]+;145.1013:[C11H15-2H]+;159.117:[C12H17-2H]+;161.1318:[C12H17]+;163.1127:[C11H16O-H]+;173.132:[C13H19-2H]+;201.163:[C15H22-H]+;202.1665:[C15H22]+ UHFFFAOYSA VTFXNPIKZFBNTG 730.3189397903129 79.0215_146.9;79.054_193.9;81.0696_323.2;83.0869_323.2;91.0547_734.6;93.0695_323.2;95.0855_293.8;105.0693_470.1;107.086_208.6;109.102_199.8;111.0806_675.8;119.0877_138.1;121.1007_352.6;123.0804_117.5;133.1011_249.8;135.1169_185.1;145.1013_617.0;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 23 59 623 623_CNP0435103 0.8336641749625694 0.6512153124764486 InChI=1S/C15H22O/c1-10-4-5-12-13(14(12,2)3)15(10)7-6-11(8-15)9-16/h8-10,12-13H,4-7H2,1-3H3 1492.0;1244.0;796.0;696.0;1244.0;1044.0;796.0;1244.0;1244.0;1244.0;1044.0;1044.0;1044.0;696.0;796.0;1244.0;843.0;1044.0;743.0;696.0;1244.0;1044.0;796.0 2 79.0215:[C](=[C][C][C])[C]=O;79.054:[C]([C])[C]1[C][C]1[C];81.0696:[C]1([C])[C]C1([C])[C];83.0869:[C]1([C])[C]C1([C])[C];91.0547:[C]1[C][C]=[C][C]1[C][C];93.0695:[C]1[C][C]=[C][C]1[C][C];95.0855:[C]([C])[C]1[C]C1([C])[C];105.0693:[C]1[C][C]=[C][C]1[C]([C])[C];107.086:[C]1[C][C]=[C][C]1[C]([C])[C];109.102:[C]([C][C])[C]1[C]C1([C])[C];119.0877:[C]1[C][C][C][C]2[C]1C2([C])[C];121.1007:[C]1[C][C][C][C]2[C]1C2([C])[C];123.0804:[C]1[C]C(=[C][C]1[C][C])[C]=O;131.0856:[C]1[C][C]=[C][C]1[C]2[C]C2([C])[C];133.1011:[C]1[C][C]=[C][C]1[C]2[C]C2([C])[C];135.1169:[C]1[C][C]([C])[C][C]2[C]1C2([C])[C];145.1013:[C]1[C][C]([C])C2([C][C][C]=[C]2)[C][C]1;159.117:[C]1[C][C]=[C]C1([C][C])[C]2[C]C2([C])[C];161.1318:[C]1[C][C]=[C]C1([C][C])[C]2[C]C2([C])[C];163.1127:[C]1[C]C(=[C][C]1[C]2[C]C2([C])[C])[C]=O;173.132:[C]1[C][C]C2([C][C][C]=[C]2)[C]3[C]1C3([C])[C];201.163:[C]1[C][C]([C])C2([C][C]C(=[C]2)[C])[C]3[C]1C3([C])[C];202.1665:[C]1[C][C]([C])C2([C][C]C(=[C]2)[C])[C]3[C]1C3([C])[C] 218.167065324 CNP0153296 C15H22O 79.0215:[C5H4O-H]+;79.054:[C6H9-2H]+;81.0696:[C6H10-H]+;83.0869:[C6H10]+H+;91.0547:[C7H9-2H]+;93.0695:[C7H9]+;95.0855:[C7H12-H]+;105.0693:[C8H11-2H]+;107.086:[C8H11]+;109.102:[C8H13]+;119.0877:[C9H13-2H]+;121.1007:[C9H13]+;123.0804:[C8H10O]+H+;131.0856:[C10H13-2H]+;133.1011:[C10H13]+;135.1169:[C10H16-H]+;145.1013:[C11H15-2H]+;159.117:[C12H17-2H]+;161.1318:[C12H17]+;163.1127:[C11H14O]+H+;173.132:[C13H18-H]+;201.163:[C15H22-H]+;202.1665:[C15H22]+ UHFFFAOYSA POYNNXLQONOBRT 729.4511388600826 79.0215_146.9;79.054_193.9;81.0696_323.2;83.0869_323.2;91.0547_734.6;93.0695_323.2;95.0855_293.8;105.0693_470.1;107.086_208.6;109.102_199.8;119.0877_138.1;121.1007_352.6;123.0804_117.5;131.0856_293.8;133.1011_249.8;135.1169_185.1;145.1013_617.0;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 23 59 623 623_CNP0153296 0.9084011793498666 0.6507331659704709 InChI=1S/C15H22O/c1-11(2)12-6-8-15(3)7-4-5-13(10-16)14(15)9-12/h10,12H,1,4-9H2,2-3H3 1592.0;1244.0;796.0;696.0;1244.0;1044.0;796.0;1244.0;1244.0;1244.0;1044.0;1044.0;1144.0;696.0;1308.0;796.0;1244.0;843.0;1044.0;743.0;696.0;1244.0;960.0 2 79.0215:C([C])([C]=O)=[C][C];79.054:[C][C][C]([C])[C]=[C];81.0696:C(=[C])([C])[C]([C])[C];83.0869:C(=[C])([C])[C]([C])[C];91.0547:[C]1[C][C][C]([C])[C]=[C]1;93.0695:[C]1[C][C][C]([C])[C]=[C]1;95.0855:[C][C][C]([C])C(=[C])[C];105.0693:[C]1[C][C]C([C])([C])[C]=[C]1;107.086:[C]1[C][C]C([C])([C])[C]=[C]1;109.102:[C]1[C][C]C([C])([C])[C]=[C]1;111.0806:[C]([C][C][C][C])[C][C]=O;119.0877:[C]1[C][C]C([C])([C])C([C])=[C]1;121.1007:[C]1[C][C]C([C])([C])C([C])=[C]1;123.0804:[C]1[C][C][C]([C])[C]=C1[C]=O;133.1011:[C]1[C][C]C([C])([C][C])C([C])=[C]1;135.1169:[C]1[C][C]([C][C][C]1[C])C(=[C])[C];145.1013:[C]1[C][C]([C]C(=[C])[C]1[C])C(=[C])[C];159.117:[C]1[C][C]([C]C(=[C][C])[C]1[C])C(=[C])[C];161.1318:[C]1[C][C]([C]C(=[C][C])[C]1[C])C(=[C])[C];163.1127:[C]1[C][C][C]2[C][C][C][C]C2=C1[C]=O;173.132:[C]1[C][C]C2([C])[C][C][C]([C]C2=[C]1)[C]=[C];201.163:[C]1[C][C]C2([C])[C][C][C]([C]C2=C1[C])C(=[C])[C];202.1665:[C]1[C][C]C2([C])[C][C][C]([C]C2=C1[C])C(=[C])[C] 218.167065324 CNP0156479 C15H22O 79.0215:[C5H5O-2H]+;79.054:[C6H9-2H]+;81.0696:[C6H10-H]+;83.0869:[C6H10]+H+;91.0547:[C7H9-2H]+;93.0695:[C7H9]+;95.0855:[C7H12-H]+;105.0693:[C8H11-2H]+;107.086:[C8H11]+;109.102:[C8H11+H]+H+;111.0806:[C7H10O]+H+;119.0877:[C9H13-2H]+;121.1007:[C9H13]+;123.0804:[C8H10O]+H+;133.1011:[C10H15-2H]+;135.1169:[C10H15]+;145.1013:[C11H15-2H]+;159.117:[C12H17-2H]+;161.1318:[C12H17]+;163.1127:[C11H14O]+H+;173.132:[C13H18-H]+;201.163:[C15H22-H]+;202.1665:[C15H22]+ UHFFFAOYSA VNYQZKHAWVXJCR 728.9110681474555 79.0215_146.9;79.054_193.9;81.0696_323.2;83.0869_323.2;91.0547_734.6;93.0695_323.2;95.0855_293.8;105.0693_470.1;107.086_208.6;109.102_199.8;111.0806_675.8;119.0877_138.1;121.1007_352.6;123.0804_117.5;133.1011_249.8;135.1169_185.1;145.1013_617.0;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 23 59 623 623_CNP0156479 0.9175017520208127 0.6507070003184405 InChI=1S/C15H22O/c1-11(2)14-9-8-12(3)6-5-7-13(4)10-15(14)16/h7-8H,5-6,9-10H2,1-4H3 1244.0;1408.0;796.0;696.0;1244.0;1044.0;960.0;1903.0;1244.0;1244.0;796.0;1044.0;696.0;796.0;696.0;1244.0;1244.0;843.0;796.0;743.0;960.0;1408.0;796.0 2 79.0215:[C]([C])=[C]C([C])=O;79.054:[C]([C][C]=[C][C])[C];81.0696:[C]([C])C([C])=[C][C];83.0869:[C]([C])C([C])=[C][C];91.0547:[C]([C]=[C][C])[C]=[C][C];93.0695:[C]([C]=[C][C])[C]=[C][C];95.0855:[C]([C][C]=[C][C])[C][C];105.0693:[C]([C][C]=[C][C])[C]=[C][C];107.086:[C]([C][C]=[C][C])C([C])=[C];109.102:[C]([C][C]=[C][C])C([C])=[C];111.0806:C([C])([C])=C([C])C([C])=O;119.0877:[C]([C][C]=C([C])[C])[C]=[C][C];121.1007:[C]([C]=C([C])[C])[C]=C([C])[C];123.0804:[C]([C])C(=C([C])[C])C([C])=O;133.1011:[C]([C][C])C([C])=[C][C][C]=[C][C];135.1169:[C]([C])C([C])=[C][C][C]=C([C])[C];145.1013:[C]([C])C(=C([C])[C])[C][C]C([C])=[C];159.117:[C]([C][C]=[C][C])C([C])=[C][C][C]=[C][C];161.1318:[C]([C][C]=[C][C])C([C])=[C][C][C]=[C][C];163.1127:[C]([C])=C([C])[C]C(C([C])=C([C])[C])=O;173.132:[C]([C][C]=C([C])[C])C([C])=[C][C][C]=[C][C];201.163:[C]1[C][C]=C([C])[C][C]C([C][C]=C1[C])=C([C])[C];202.1665:[C]1[C][C]=C([C])[C][C]C([C][C]=C1[C])=C([C])[C] 218.167065324 CNP0168787 C15H22O 79.0215:[C5H5O-2H]+;79.054:[C6H8-H]+;81.0696:[C6H10-H]+;83.0869:[C6H10]+H+;91.0547:[C7H9-2H]+;93.0695:[C7H9]+;95.0855:[C7H11]+;105.0693:[C8H11-2H]+;107.086:[C8H12-H]+;109.102:[C8H12]+H+;111.0806:[C7H10O]+H+;119.0877:[C9H13-2H]+;121.1007:[C9H14-H]+;123.0804:[C8H11O]+;133.1011:[C10H14-H]+;135.1169:[C10H16-H]+;145.1013:[C11H15-2H]+;159.117:[C12H17-2H]+;161.1318:[C12H17]+;163.1127:[C11H16O-H]+;173.132:[C13H19-2H]+;201.163:[C15H22-H]+;202.1665:[C15H22]+ UHFFFAOYSA CAULGCQHVOVVRN 728.8817590014528 79.0215_146.9;79.054_193.9;81.0696_323.2;83.0869_323.2;91.0547_734.6;93.0695_323.2;95.0855_293.8;105.0693_470.1;107.086_208.6;109.102_199.8;111.0806_675.8;119.0877_138.1;121.1007_352.6;123.0804_117.5;133.1011_249.8;135.1169_185.1;145.1013_617.0;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 23 59 623 623_CNP0168787 0.8028479292032658 0.6499645292950619 InChI=1S/C15H22O/c1-10(2)14-13(16)9-12(4)15(14)7-5-11(3)6-8-15/h5,12H,6-9H2,1-4H3 1244.0;1044.0;796.0;696.0;796.0;696.0;1903.0;1244.0;1244.0;1044.0;1044.0;1144.0;796.0;1144.0;1244.0;1244.0;843.0;796.0;743.0;796.0;1244.0;1044.0;796.0 2 79.0215:[C]([C])=[C]C([C])=O;79.054:[C]1[C]=[C][C][C][C]1;81.0696:[C][C]=C([C])[C][C];83.0869:[C][C]=C([C])[C][C];93.0695:[C]1[C]=C([C])[C][C][C]1;95.0855:[C]1[C]=C([C])[C][C][C]1;105.0693:[C]1[C]=[C][C][C][C]1[C][C];107.086:[C]1[C]=[C][C][C][C]1[C][C];109.102:[C]1[C]=[C][C][C][C]1[C][C];111.0806:[C]([C])=[C]C([C][C][C])=O;119.0877:[C]1[C]=[C][C][C][C]1[C]([C])[C];121.1007:[C]1[C]=C([C])[C][C][C]1[C][C];123.0804:C([C])([C])=[C]C([C][C][C])=O;131.0856:[C]1[C]=C([C])[C][C][C]1[C]=[C][C];133.1011:[C]1[C]=C([C])[C][C][C]1[C]=[C][C];135.1169:[C]1[C]=C([C])[C][C][C]1[C]([C])[C];145.1013:[C]([C])[C]1[C]([C])[C][C]C1=C([C])[C];159.117:[C]1[C]=C([C])[C][C]C1([C][C])[C]=[C][C];161.1318:[C]1[C]=C([C])[C][C]C1([C][C])[C]=[C][C];163.1127:C([C])([C])=C1C([C][C]([C])C1([C])[C])=O;173.132:[C]1[C]=C([C])[C][C]C1([C]([C])[C])[C]=[C][C];201.163:[C]1[C]=C([C])[C][C]C12[C]([C])[C][C]C2=C([C])[C];202.1665:[C]1[C]=C([C])[C][C]C12[C]([C])[C][C]C2=C([C])[C] 218.167065324 CNP0285652 C15H22O 79.0215:[C5H5O-2H]+;79.054:[C6H7]+;81.0696:[C6H10-H]+;83.0869:[C6H10]+H+;93.0695:[C7H10-H]+;95.0855:[C7H10]+H+;105.0693:[C8H11-2H]+;107.086:[C8H11]+;109.102:[C8H11+H]+H+;111.0806:[C7H9O+H]+H+;119.0877:[C9H13-2H]+;121.1007:[C9H14-H]+;123.0804:[C8H12O-H]+;131.0856:[C10H13-2H]+;133.1011:[C10H13]+;135.1169:[C10H16-H]+;145.1013:[C11H15-2H]+;159.117:[C12H17-2H]+;161.1318:[C12H17]+;163.1127:[C11H16O-H]+;173.132:[C13H19-2H]+;201.163:[C15H22-H]+;202.1665:[C15H22]+ UHFFFAOYSA ZZDZYXINURVBJN 728.0500888561139 79.0215_146.9;79.054_193.9;81.0696_323.2;83.0869_323.2;93.0695_323.2;95.0855_293.8;105.0693_470.1;107.086_208.6;109.102_199.8;111.0806_675.8;119.0877_138.1;121.1007_352.6;123.0804_117.5;131.0856_293.8;133.1011_249.8;135.1169_185.1;145.1013_617.0;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 23 59 623 623_CNP0285652 0.8563021752234525 0.6496917957374357 InChI=1S/C15H22O/c1-8(2)10-5-6-15(4)13-9(3)7-11(16)14(15)12(10)13/h7-8,10,12-14H,5-6H2,1-4H3 1492.0;1392.0;796.0;1492.0;1244.0;1392.0;1091.0;1244.0;1191.0;1044.0;1144.0;696.0;1392.0;1244.0;1539.0;1439.0;843.0;1492.0;743.0;1392.0;1639.0;1539.0;1244.0;1044.0 2 79.054:[C]1[C][C]C1([C])[C];81.0696:[C]1[C][C]C1([C])[C];83.0869:[C][C][C][C]([C])[C];93.0695:C([C])(=[C])[C][C]([C])[C];95.0855:C([C])(=[C])[C][C]([C])[C];105.0693:[C]1[C][C][C]2[C]C1([C])[C]2;107.086:[C]1[C][C][C]2[C]C1([C])[C]2;109.102:[C]1[C][C][C]2[C]C1([C])[C]2;111.0806:[C]([C])([C])[C][C][C][C]=O;117.0685:C1([C])=[C][C][C]2[C][C]1[C]2[C];119.0877:C1([C])=[C][C][C]2[C][C]1[C]2[C];121.1007:[C]([C])([C])[C][C][C]C([C])=[C];123.0804:[C]([C])=[C]C([C][C]([C])[C])=O;130.0752:C1([C])=[C][C][C]2[C][C]1C2([C])[C];131.0856:C1([C])=[C][C][C]2[C][C]1C2([C])[C];133.1011:[C]1[C][C]([C][C])[C]2[C]C1([C])[C]2;135.1169:[C]1[C][C]([C][C])[C]2[C]C1([C])[C]2;145.1013:[C]1[C][C][C]2[C](C([C])=[C])C1([C])[C]2;159.117:[C]1[C][C][C]2[C]3C([C])=[C][C][C]2C13[C];161.1318:[C]1[C][C][C]2[C]3C([C])=[C][C][C]2C13[C];163.1127:[C]([C])C1([C])[C]2C([C])=[C]C([C]1[C]2)=O;173.132:[C]1[C][C]([C][C])[C]2[C](C([C])=[C])C1([C])[C]2;201.163:[C]1[C][C]([C]([C])[C])[C]2[C]3C([C])=[C][C][C]2C13[C];202.1665:[C]1[C][C]([C]([C])[C])[C]2[C]3C([C])=[C][C][C]2C13[C] 218.167065324 CNP0264851 C15H22O 79.054:[C6H8-H]+;81.0696:[C6H8]+H+;83.0869:[C6H12-H]+;93.0695:[C7H10-H]+;95.0855:[C7H10]+H+;105.0693:[C8H11-2H]+;107.086:[C8H11]+;109.102:[C8H11+H]+H+;111.0806:[C7H10O]+H+;117.0685:[C9H10-H]+;119.0877:[C9H10]+H+;121.1007:[C9H14-H]+;123.0804:[C8H10O]+H+;130.0752:[C10H12-2H]+;131.0856:[C10H12-H]+;133.1011:[C10H15-2H]+;135.1169:[C10H15]+;145.1013:[C11H15-2H]+;159.117:[C12H15]+;161.1318:[C12H15+H]+H+;163.1127:[C11H14O]+H+;173.132:[C13H19-2H]+;201.163:[C15H22-H]+;202.1665:[C15H22]+ UHFFFAOYSA CTFSUCDHRVDRKG 727.7445895835934 79.054_193.9;81.0696_323.2;83.0869_323.2;93.0695_323.2;95.0855_293.8;105.0693_470.1;107.086_208.6;109.102_199.8;111.0806_675.8;117.0685_258.6;119.0877_138.1;121.1007_352.6;123.0804_117.5;130.0752_135.2;131.0856_293.8;133.1011_249.8;135.1169_185.1;145.1013_617.0;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 24 59 623 623_CNP0264851 0.9447192457167496 0.6493551714563949 InChI=1S/C15H22O/c1-9-5-8-12(16)10-6-7-11-13(14(11,2)3)15(9,10)4/h6-7,9-11,13H,5,8H2,1-4H3 1492.0;1044.0;960.0;1060.0;796.0;696.0;1244.0;1244.0;1592.0;796.0;1392.0;1392.0;696.0;1144.0;1244.0;1244.0;1044.0;843.0;1144.0;743.0;796.0;796.0;696.0 2 79.0215:[C](=[C][C][C]=O)[C];79.054:[C](=[C])[C]1[C][C]1[C];81.0696:[C]1([C])[C]C1([C])[C];83.0869:[C]1([C])[C]C1([C])[C];93.0695:[C](=[C])[C]1[C]C1([C])[C];95.0855:[C](=[C])[C]1[C]C1([C])[C];105.0693:[C](=[C][C])[C]1[C]C1([C])[C];107.086:[C](=[C][C])[C]1[C]C1([C])[C];109.102:[C]1([C]C1([C])[C])[C]([C])[C];111.0806:[C]1[C][C][C]([C])[C]C1=O;117.0685:[C]1=[C][C][C]([C])[C]2[C]1[C]2[C];119.0877:[C]1=[C][C][C]([C])[C]2[C]1[C]2[C];121.1007:[C]1=[C][C][C]([C])[C]2[C]1[C]2[C];123.0804:[C]1[C][C]([C])[C]([C])[C]C1=O;133.1011:[C]1=[C][C][C]([C])[C]2[C]1C2([C])[C];135.1169:[C]1=[C][C][C]([C])[C]2[C]1C2([C])[C];145.1013:[C]1=[C][C]C([C])([C])[C]2[C]1C2([C])[C];159.117:[C]1=[C][C]C([C])([C][C])[C]2[C]1C2([C])[C];161.1318:[C]1=[C][C]C([C])([C][C])[C]2[C]1C2([C])[C];163.1127:[C]1=[C][C]([C]=O)[C]([C])[C]2[C]1C2([C])[C];173.132:[C]1=[C][C]C([C])([C][C][C])[C]2[C]1C2([C])[C];201.163:[C]1=[C][C]2[C][C][C][C]([C])C2([C])[C]3[C]1C3([C])[C];202.1665:[C]1=[C][C]2[C][C][C][C]([C])C2([C])[C]3[C]1C3([C])[C] 218.167065324 CNP0023595 C15H22O 79.0215:[C5H4O-H]+;79.054:[C6H7]+;81.0696:[C6H9]+;83.0869:[C6H9+H]+H+;93.0695:[C7H10-H]+;95.0855:[C7H10]+H+;105.0693:[C8H11-2H]+;107.086:[C8H11]+;109.102:[C8H12]+H+;111.0806:[C7H9O+H]+H+;117.0685:[C9H11-2H]+;119.0877:[C9H11]+;121.1007:[C9H11+H]+H+;123.0804:[C8H12O-H]+;133.1011:[C10H14-H]+;135.1169:[C10H14]+H+;145.1013:[C11H15-2H]+;159.117:[C12H17-2H]+;161.1318:[C12H18-H]+;163.1127:[C11H14O]+H+;173.132:[C13H19-2H]+;201.163:[C15H22-H]+;202.1665:[C15H22]+ UHFFFAOYSA FBJLFFATMTVRLU 727.3675238720404 79.0215_146.9;79.054_193.9;81.0696_323.2;83.0869_323.2;93.0695_323.2;95.0855_293.8;105.0693_470.1;107.086_208.6;109.102_199.8;111.0806_675.8;117.0685_258.6;119.0877_138.1;121.1007_352.6;123.0804_117.5;133.1011_249.8;135.1169_185.1;145.1013_617.0;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 23 59 623 623_CNP0023595 0.8563061597929527 0.6479554880899248 InChI=1S/C15H22O/c1-10(2)12-8-14(16)13-7-5-6-11(3)15(13,4)9-12/h5,7,11-13H,1,6,8-9H2,2-4H3 1244.0;1539.0;796.0;696.0;1244.0;1044.0;1044.0;1903.0;1244.0;1244.0;796.0;1044.0;696.0;696.0;696.0;1244.0;1539.0;843.0;796.0;743.0;1144.0;1244.0;1044.0 2 79.0215:[C](=[C])[C][C][C]=O;79.054:C(=[C])([C])[C][C][C];81.0696:C(=[C])([C])[C]([C])[C];83.0869:C(=[C])([C])[C]([C])[C];91.0547:[C]1[C]=[C][C][C]([C])[C]1;93.0695:[C]1[C]=[C][C][C]([C])[C]1;95.0855:[C]([C]=[C])[C]([C])[C][C];105.0693:[C]1[C]=[C][C]C([C])([C])[C]1;107.086:[C]1[C]=[C][C][C]([C])[C]1[C];109.102:[C]1[C]=[C][C][C]([C])[C]1[C];111.0806:C(=[C])([C])[C]([C][C]=O)[C];119.0877:[C]1[C]=[C][C]([C])[C]([C])[C]1[C];121.1007:[C]1[C]=[C][C]C([C])([C])[C]1[C];123.0804:[C]1[C]=[C][C]([C]=O)[C]([C])[C]1;133.1011:[C]1[C]=[C][C]C([C])([C][C])[C]1[C];135.1169:[C]1[C]=[C][C]C([C])([C][C])[C]1[C];145.1013:C(=[C])([C])[C]1[C][C][C]([C])[C]([C])[C]1;159.117:[C]1[C]=[C][C]C([C])([C][C][C]=[C])[C]1[C];161.1318:[C]1[C]=[C][C]C([C])([C][C][C]=[C])[C]1[C];163.1127:[C]1[C]=[C][C]2C([C][C][C]C2([C])[C]1)=O;173.132:[C]1[C]=[C][C]C([C])([C][C]([C])[C]=[C])[C]1[C];201.163:[C]1[C]=[C][C]2[C][C][C]([C]C2([C])[C]1[C])C(=[C])[C];202.1665:[C]1[C]=[C][C]2[C][C][C]([C]C2([C])[C]1[C])C(=[C])[C] 218.167065324 CNP0360301 C15H22O 79.0215:[C5H5O-2H]+;79.054:[C6H8-H]+;81.0696:[C6H10-H]+;83.0869:[C6H10]+H+;91.0547:[C7H9-2H]+;93.0695:[C7H9]+;95.0855:[C7H11]+;105.0693:[C8H11-2H]+;107.086:[C8H12-H]+;109.102:[C8H12]+H+;111.0806:[C7H10O]+H+;119.0877:[C9H12-H]+;121.1007:[C9H14-H]+;123.0804:[C8H9O+H]+H+;133.1011:[C10H15-2H]+;135.1169:[C10H15]+;145.1013:[C11H15-2H]+;159.117:[C12H17-2H]+;161.1318:[C12H17]+;163.1127:[C11H14O]+H+;173.132:[C13H19-2H]+;201.163:[C15H22-H]+;202.1665:[C15H22]+ UHFFFAOYSA CSROQEWHHKSXKD 725.7996850848465 79.0215_146.9;79.054_193.9;81.0696_323.2;83.0869_323.2;91.0547_734.6;93.0695_323.2;95.0855_293.8;105.0693_470.1;107.086_208.6;109.102_199.8;111.0806_675.8;119.0877_138.1;121.1007_352.6;123.0804_117.5;133.1011_249.8;135.1169_185.1;145.1013_617.0;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 23 59 623 623_CNP0360301 0.8752551090085552 0.6479131831987361 InChI=1S/C15H22O/c1-9-8-10(16)12-13-11(9)15(12,4)7-5-6-14(13,2)3/h8,11-13H,5-7H2,1-4H3 1492.0;1392.0;796.0;1856.0;1492.0;1392.0;1492.0;1392.0;1392.0;1392.0;1539.0;1439.0;1492.0;1392.0;1639.0;1539.0;1244.0;1044.0;1539.0;1539.0;1408.0;696.0;1244.0;843.0;743.0 2 79.054:C([C])(=[C])[C][C][C];81.0696:C([C])(=[C])[C][C][C];83.0869:[C]([C][C])[C]([C])[C];91.0547:[C]([C])[C]1[C][C][C]1[C];93.0695:C([C])(=[C])[C][C]([C])[C];95.0855:C([C])(=[C])[C][C]([C])[C];105.0693:C([C])(=[C])[C]1[C][C][C]1[C];107.086:C([C])(=[C])[C]1[C][C][C]1[C];109.102:[C]([C])[C]([C])[C]C([C])=[C];111.0806:[C]([C]=O)[C]C([C])([C])[C];117.0685:C1([C])=[C][C][C]2[C][C]1[C]2[C];119.0877:C1([C])=[C][C][C]2[C][C]1[C]2[C];121.1007:C([C])(=[C])[C][C]C([C])([C])[C];123.0804:[C]([C])=[C]C([C][C]([C])[C])=O;130.0752:C1([C])=[C][C][C]2[C][C]1C2([C])[C];131.0856:C1([C])=[C][C][C]2[C][C]1C2([C])[C];133.1011:[C]1[C][C]C2([C])[C][C]([C]2)[C]1[C];135.1169:[C]1[C][C]C2([C])[C][C]([C]2)[C]1[C];145.1013:[C]([C])C1([C])[C]2C([C])=[C][C][C]1[C]2;159.117:[C][C][C]C1([C])[C]2C([C])=[C][C][C]1[C]2;161.1318:[C]1[C][C]C2([C])[C]([C])[C]([C]2)C1([C])[C];163.1127:[C]([C])C1([C])[C]2C([C])=[C]C([C]1[C]2)=O;173.132:[C]1[C][C]C2([C])[C]([C]=[C])[C]([C]2)C1([C])[C];201.163:[C]1[C][C]C2([C])[C]3C([C])=[C][C][C]2[C]3C1([C])[C];202.1665:[C]1[C][C]C2([C])[C]3C([C])=[C][C][C]2[C]3C1([C])[C] 218.167065324 CNP0248422 C15H22O 79.054:[C6H8-H]+;81.0696:[C6H8]+H+;83.0869:[C6H12-H]+;91.0547:[C7H9-2H]+;93.0695:[C7H10-H]+;95.0855:[C7H10]+H+;105.0693:[C8H10-H]+;107.086:[C8H10]+H+;109.102:[C8H12]+H+;111.0806:[C7H10O]+H+;117.0685:[C9H10-H]+;119.0877:[C9H10]+H+;121.1007:[C9H14-H]+;123.0804:[C8H10O]+H+;130.0752:[C10H12-2H]+;131.0856:[C10H12-H]+;133.1011:[C10H15-2H]+;135.1169:[C10H15]+;145.1013:[C11H14-H]+;159.117:[C12H16-H]+;161.1318:[C12H18-H]+;163.1127:[C11H14O]+H+;173.132:[C13H19-2H]+;201.163:[C15H22-H]+;202.1665:[C15H22]+ UHFFFAOYSA KTPOZFYJWLGJGH 725.7522977607684 79.054_193.9;81.0696_323.2;83.0869_323.2;91.0547_734.6;93.0695_323.2;95.0855_293.8;105.0693_470.1;107.086_208.6;109.102_199.8;111.0806_675.8;117.0685_258.6;119.0877_138.1;121.1007_352.6;123.0804_117.5;130.0752_135.2;131.0856_293.8;133.1011_249.8;135.1169_185.1;145.1013_617.0;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 25 59 623 623_CNP0248422 0.9127933936498076 0.6453925535499765 InChI=1S/C15H22O/c1-5-13(2)8-6-9-14(3)10-7-11-15(4)12-16/h5,8-9,11-12H,1,6-7,10H2,2-4H3 960.0;348.0;448.0;712.0;612.0;1160.0;796.0;712.0;696.0;696.0;712.0;1060.0;796.0;796.0;348.0;843.0;696.0;743.0;796.0;348.0 2 79.054:[C](=[C])[C]=[C][C][C];81.0696:[C](=[C])C([C])=[C][C];83.0869:[C](=[C])C([C])=[C][C];93.0695:[C](=[C])C([C])=[C][C][C];95.0855:[C](=[C])C([C])=[C][C][C];105.0693:[C](=[C])[C]=[C][C][C]=[C][C];107.086:[C](=[C])[C]=[C][C][C]=[C][C];109.102:[C]([C][C]=[C][C])C([C])=[C];111.0806:[C]([C][C]=C([C])[C]=O)[C];119.0877:[C](=[C])[C]=[C][C][C]=C([C])[C];121.1007:[C](=[C])C([C])=[C][C][C]=[C][C];123.0804:[C]([C][C]=C([C])[C]=O)[C]=[C];133.1011:[C](=[C])[C]=[C][C][C]=C([C])[C][C];135.1169:[C](=[C])C([C])=[C][C][C]=C([C])[C];145.1013:[C](=[C])[C]=[C][C][C]=C([C])[C][C][C];161.1318:[C](=[C])C([C])=[C][C][C]=C([C])[C][C][C];163.1127:[C][C][C]=C([C])[C][C][C]=C([C])[C]=O;173.132:[C](=[C])[C]=[C][C][C]=C([C])[C][C][C]=[C][C];201.163:[C](=[C])C([C])=[C][C][C]=C([C])[C][C][C]=C([C])[C];202.1665:[C](=[C])C([C])=[C][C][C]=C([C])[C][C][C]=C([C])[C] 218.167065324 CNP0111345 C15H22O 79.054:[C6H7]+;81.0696:[C6H9]+;83.0869:[C6H9+H]+H+;93.0695:[C7H10-H]+;95.0855:[C7H10]+H+;105.0693:[C8H10-H]+;107.086:[C8H10]+H+;109.102:[C8H12]+H+;111.0806:[C7H9O+H]+H+;119.0877:[C9H12-H]+;121.1007:[C9H13]+;123.0804:[C8H10O]+H+;133.1011:[C10H14-H]+;135.1169:[C10H15]+;145.1013:[C11H15-2H]+;161.1318:[C12H18-H]+;163.1127:[C11H16O-H]+;173.132:[C13H18-H]+;201.163:[C15H22-H]+;202.1665:[C15H22]+ UHFFFAOYSA PFSTYGCNVAVZBK 722.9288442382459 79.054_193.9;81.0696_323.2;83.0869_323.2;93.0695_323.2;95.0855_293.8;105.0693_470.1;107.086_208.6;109.102_199.8;111.0806_675.8;119.0877_138.1;121.1007_352.6;123.0804_117.5;133.1011_249.8;135.1169_185.1;145.1013_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 20 59 623 623_CNP0111345 0.7606291141791185 0.644857031098326 InChI=1S/C15H22O/c1-9(2)15-13-7-10(3)5-6-12(13)11(4)8-14(15)16/h8,10,12-13,15H,1,5-7H2,2-4H3 1244.0;1244.0;1044.0;1044.0;1492.0;796.0;1539.0;1291.0;1539.0;1091.0;1244.0;1044.0;696.0;1492.0;1244.0;1244.0;843.0;1044.0;743.0;696.0;1639.0;1539.0;1244.0;796.0 2 79.0215:[C]([C])=[C]C([C])=O;79.054:[C]1[C][C][C][C][C]1;81.0696:[C]1[C][C][C][C][C]1;83.0869:[C][C][C]([C])[C][C];93.0695:C([C])(=[C])[C]([C])[C][C];95.0855:[C]1[C][C]([C])[C][C][C]1;105.0693:C(=[C])([C])[C][C][C]=[C][C];107.086:[C]1[C][C]([C])[C][C]([C]1)[C];109.102:[C]1[C][C]([C])[C][C]([C]1)[C];111.0806:C(=[C])([C])[C]([C][C])[C]=O;119.0877:[C]1[C][C][C][C][C]1C([C])=[C];121.1007:[C]1[C][C][C][C][C]1C([C])=[C];123.0804:C(=[C])([C])[C]C([C]=[C][C])=O;130.0752:C(=[C])([C])[C]1[C][C]C([C])=[C][C]1;131.0856:C(=[C])([C])[C]1[C][C]C([C])=[C][C]1;133.1011:[C]1[C][C]([C])[C][C]([C]1)[C][C]=[C];135.1169:[C]1[C][C]([C])[C][C][C]1C([C])=[C];145.1013:C(=[C])([C])[C]1[C][C]([C])C([C])=[C][C]1;159.117:[C]1[C][C]([C])[C][C]2[C]1C([C])=[C][C][C]2;161.1318:[C]1[C][C]([C])[C][C]2[C]1C([C])=[C][C][C]2;163.1127:C(=[C])([C])[C]1[C][C]([C])C([C])=[C]C1=O;173.132:[C]1[C][C]([C])[C][C]([C]1C([C])=[C])[C][C]=[C];201.163:[C]1[C][C]([C])[C][C]2[C]1C([C])=[C][C][C]2C(=[C])[C];202.1665:[C]1[C][C]([C])[C][C]2[C]1C([C])=[C][C][C]2C(=[C])[C] 218.167065324 CNP0211469 C15H22O 79.0215:[C5H5O-2H]+;79.054:[C6H9-2H]+;81.0696:[C6H9]+;83.0869:[C6H11]+;93.0695:[C7H10-H]+;95.0855:[C7H12-H]+;105.0693:[C8H10-H]+;107.086:[C8H13-2H]+;109.102:[C8H13]+;111.0806:[C7H9O+H]+H+;119.0877:[C9H13-2H]+;121.1007:[C9H13]+;123.0804:[C8H10O]+H+;130.0752:[C10H12-2H]+;131.0856:[C10H12-H]+;133.1011:[C10H15-2H]+;135.1169:[C10H16-H]+;145.1013:[C11H14-H]+;159.117:[C12H17-2H]+;161.1318:[C12H17]+;163.1127:[C11H14O]+H+;173.132:[C13H19-2H]+;201.163:[C15H22-H]+;202.1665:[C15H22]+ UHFFFAOYSA SIZHTHJIDBXZNM 722.3289850906531 79.0215_146.9;79.054_193.9;81.0696_323.2;83.0869_323.2;93.0695_323.2;95.0855_293.8;105.0693_470.1;107.086_208.6;109.102_199.8;111.0806_675.8;119.0877_138.1;121.1007_352.6;123.0804_117.5;130.0752_135.2;131.0856_293.8;133.1011_249.8;135.1169_185.1;145.1013_617.0;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 24 59 623 623_CNP0211469 0.9187869142966765 0.6445691549247885 InChI=1S/C15H22O/c1-11-4-3-6-14(2)8-13(10-16)12-5-7-15(11,14)9-12/h8,10-12H,3-7,9H2,1-2H3 1492.0;1392.0;1592.0;1392.0;1244.0;1244.0;1856.0;1044.0;1592.0;1392.0;696.0;1492.0;796.0;1244.0;1044.0;843.0;1144.0;743.0;1392.0;1639.0;1244.0;1044.0;1144.0 2 81.0696:[C]([C])([C])[C]([C])[C];83.0869:[C]([C])([C])[C]([C])[C];93.0695:[C]1[C][C][C][C]1[C][C];95.0855:[C]1[C][C][C][C]1[C][C];105.0693:[C]1[C][C][C][C]1[C]([C])[C];107.086:[C]1[C][C][C][C]1[C]([C])[C];109.102:[C]1[C][C][C][C]1[C]([C])[C];111.0806:[C]([C])[C]([C])[C]=[C][C]=O;117.0685:[C]1[C][C]2[C][C]1[C]([C])[C]=[C]2;119.0877:[C]1[C][C]2[C][C]1[C]([C])[C]=[C]2;121.1007:[C]1[C][C]2[C][C]1[C]([C])[C]=[C]2;123.0804:[C]([C])[C]([C])[C]=C([C]=O)[C];130.0752:[C]1[C][C]2[C][C]1[C]([C])[C]=C2[C];131.0856:[C]1[C][C]2[C][C]1C([C])([C])[C]=[C]2;133.1011:[C]1[C][C]2[C][C]1C([C])([C])[C]=[C]2;135.1169:[C]1[C][C]2[C][C]1C([C])([C])[C]=[C]2;145.1013:[C]([C])C1([C])[C]=[C][C]2[C][C][C]1[C]2;159.117:[C]1[C][C]2[C]C1([C]([C])[C])[C]([C])[C]=[C]2;161.1318:[C]1[C][C]2[C]C1([C]([C])[C])[C]([C])[C]=[C]2;163.1127:[C]1[C][C]2[C][C]1C([C])([C])[C]=C2[C]=O;173.132:[C]1[C][C]C2([C])[C]=[C][C]3[C][C]C2([C]3)[C]1;201.163:[C]1[C][C]C2([C])[C]=C([C])[C]3[C][C]C2([C]3)[C]1[C];202.1665:[C]1[C][C]C2([C])[C]=C([C])[C]3[C][C]C2([C]3)[C]1[C] 218.167065324 CNP0263366 C15H22O 81.0696:[C6H10-H]+;83.0869:[C6H10]+H+;93.0695:[C7H11-2H]+;95.0855:[C7H11]+;105.0693:[C8H11-2H]+;107.086:[C8H13-2H]+;109.102:[C8H13]+;111.0806:[C7H9O+H]+H+;117.0685:[C9H11-2H]+;119.0877:[C9H11]+;121.1007:[C9H11+H]+H+;123.0804:[C8H10O]+H+;130.0752:[C10H12-2H]+;131.0856:[C10H13-2H]+;133.1011:[C10H13]+;135.1169:[C10H13+H]+H+;145.1013:[C11H15-2H]+;159.117:[C12H17-2H]+;161.1318:[C12H17]+;163.1127:[C11H14O]+H+;173.132:[C13H18-H]+;201.163:[C15H22-H]+;202.1665:[C15H22]+ UHFFFAOYSA GRQKZQUMERXVOL 722.0065239958133 81.0696_323.2;83.0869_323.2;93.0695_323.2;95.0855_293.8;105.0693_470.1;107.086_208.6;109.102_199.8;111.0806_675.8;117.0685_258.6;119.0877_138.1;121.1007_352.6;123.0804_117.5;130.0752_135.2;131.0856_293.8;133.1011_249.8;135.1169_185.1;145.1013_617.0;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 23 59 623 623_CNP0263366 0.9517950086997305 0.6436776696083634 InChI=1S/C15H22O/c1-10-5-6-13-12(3)14(16)9-11(2)15(13,4)8-7-10/h7,11H,5-6,8-9H2,1-4H3 1592.0;1408.0;796.0;696.0;1856.0;1492.0;1392.0;1903.0;1244.0;1408.0;1044.0;1044.0;1044.0;796.0;1392.0;1244.0;1492.0;843.0;960.0;743.0;1144.0;1244.0;1044.0;1144.0 2 79.0215:C([C])(=[C][C])[C]=O;79.054:[C]([C]C([C])=[C])[C];81.0696:[C][C]C([C])=[C][C];83.0869:[C][C]C([C])=[C][C];91.0547:[C]([C]=[C][C])[C]([C])[C];93.0695:[C]([C])=C([C])[C]([C])[C];95.0855:[C]([C])=C([C])[C]([C])[C];105.0693:[C]1[C][C]=[C][C][C]([C])[C]1;107.086:[C]([C]C([C])=[C])[C]=[C][C];109.102:[C][C]C([C])=[C][C][C][C];111.0806:[C]([C])([C][C]=O)[C]([C])[C];119.0877:[C]([C]=[C][C])[C]([C])[C]=[C][C];121.1007:[C]1[C]C([C])=[C][C][C]([C])[C]1;123.0804:[C]1[C]C(C([C])=[C][C]1[C])=O;131.0856:[C]1[C][C]=[C][C][C]([C])C1=[C][C];133.1011:[C]1[C][C]=[C][C][C]([C])C1=[C][C];135.1169:[C]1[C][C]=[C][C][C]([C])C1=[C][C];145.1013:[C]([C])C1([C])[C]([C])[C][C]C([C])=[C]1;159.117:[C]1[C][C]=[C][C]C([C])([C][C])C1=[C][C];161.1318:[C]1[C][C]=[C][C]C([C])([C][C])C1=[C][C];163.1127:[C]1([C])[C]C(C([C])=C([C])C1([C])[C])=O;173.132:[C]1[C][C]=[C][C]C([C])([C]([C])[C])C1=[C][C];201.163:[C]1[C]C([C])=[C][C]C2([C])[C]([C])[C][C]C([C])=C12;202.1665:[C]1[C]C([C])=[C][C]C2([C])[C]([C])[C][C]C([C])=C12 218.167065324 CNP0304841 C15H22O 79.0215:[C5H5O-2H]+;79.054:[C6H8-H]+;81.0696:[C6H10-H]+;83.0869:[C6H10]+H+;91.0547:[C7H9-2H]+;93.0695:[C7H10-H]+;95.0855:[C7H10]+H+;105.0693:[C8H10-H]+;107.086:[C8H11]+;109.102:[C8H13]+;111.0806:[C7H11O]+;119.0877:[C9H12-H]+;121.1007:[C9H13]+;123.0804:[C8H9O+H]+H+;131.0856:[C10H13-2H]+;133.1011:[C10H13]+;135.1169:[C10H13+H]+H+;145.1013:[C11H15-2H]+;159.117:[C12H17-2H]+;161.1318:[C12H17]+;163.1127:[C11H16O-H]+;173.132:[C13H19-2H]+;201.163:[C15H22-H]+;202.1665:[C15H22]+ UHFFFAOYSA FXFLAINPZQUHOA 721.0079372505623 79.0215_146.9;79.054_193.9;81.0696_323.2;83.0869_323.2;91.0547_734.6;93.0695_323.2;95.0855_293.8;105.0693_470.1;107.086_208.6;109.102_199.8;111.0806_675.8;119.0877_138.1;121.1007_352.6;123.0804_117.5;131.0856_293.8;133.1011_249.8;135.1169_185.1;145.1013_617.0;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 24 59 623 623_CNP0304841 0.8823089541447023 0.6408048214942289 InChI=1S/C15H22O/c1-9-5-8-12(16)10-6-7-11-13(14(11,2)3)15(9,10)4/h6,9,11,13H,5,7-8H2,1-4H3 1492.0;1408.0;796.0;696.0;1492.0;960.0;1244.0;1244.0;1592.0;796.0;1392.0;1492.0;696.0;1392.0;1244.0;1244.0;1044.0;843.0;1144.0;743.0;960.0;796.0;696.0 2 79.0215:[C]([C]=[C][C]=O)[C];79.054:[C]([C])[C]1[C][C]1[C];81.0696:[C]1([C])[C]C1([C])[C];83.0869:[C]1([C])[C]C1([C])[C];93.0695:[C]([C]=[C])[C][C]([C])[C];95.0855:[C]([C])[C]1[C]C1([C])[C];105.0693:[C]([C]=[C])[C]1[C]C1([C])[C];107.086:[C]([C]=[C])[C]1[C]C1([C])[C];109.102:[C]([C]=[C])[C]1[C]C1([C])[C];111.0806:[C]([C][C]([C])[C][C])[C]=O;117.0685:[C]1[C]=[C][C]([C])[C]2[C]1[C]2[C];119.0877:[C]1[C]=[C][C]([C])[C]2[C]1[C]2[C];121.1007:[C]1[C]=[C][C]([C])[C]2[C]1[C]2[C];123.0804:[C]1[C][C]([C])[C]([C])[C]C1=O;133.1011:[C]1[C]=[C][C]([C])[C]2[C]1C2([C])[C];135.1169:[C]1[C]=[C][C]([C])[C]2[C]1C2([C])[C];145.1013:[C]1[C]=[C]C([C])([C])[C]2[C]1C2([C])[C];159.117:[C]1[C]=[C]C([C])([C][C])[C]2[C]1C2([C])[C];161.1318:[C]1[C]=[C]C([C])([C][C])[C]2[C]1C2([C])[C];163.1127:[C]1[C]=C([C]=O)[C]([C])[C]2[C]1C2([C])[C];173.132:[C]1[C]=[C]C([C])([C][C][C])[C]2[C]1C2([C])[C];201.163:[C]1[C]=C2[C][C][C][C]([C])C2([C])[C]3[C]1C3([C])[C];202.1665:[C]1[C]=C2[C][C][C][C]([C])C2([C])[C]3[C]1C3([C])[C] 218.167065324 CNP0138497 C15H22O 79.0215:[C5H4O-H]+;79.054:[C6H8-H]+;81.0696:[C6H10-H]+;83.0869:[C6H10]+H+;93.0695:[C7H10-H]+;95.0855:[C7H11]+;105.0693:[C8H11-2H]+;107.086:[C8H11]+;109.102:[C8H11+H]+H+;111.0806:[C7H11O]+;117.0685:[C9H11-2H]+;119.0877:[C9H11]+;121.1007:[C9H11+H]+H+;123.0804:[C8H11O]+;133.1011:[C10H14-H]+;135.1169:[C10H14]+H+;145.1013:[C11H15-2H]+;159.117:[C12H17-2H]+;161.1318:[C12H18-H]+;163.1127:[C11H14O]+H+;173.132:[C13H19-2H]+;201.163:[C15H22-H]+;202.1665:[C15H22]+ UHFFFAOYSA SFVXYZSILFBAPH 717.7899503751337 79.0215_146.9;79.054_193.9;81.0696_323.2;83.0869_323.2;93.0695_323.2;95.0855_293.8;105.0693_470.1;107.086_208.6;109.102_199.8;111.0806_675.8;117.0685_258.6;119.0877_138.1;121.1007_352.6;123.0804_117.5;133.1011_249.8;135.1169_185.1;145.1013_617.0;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 23 59 623 623_CNP0138497 0.9077824347351457 0.6395239967152644 InChI=1S/C15H22O/c1-10-5-7-12-9-15(16-14(12,3)4)11(2)6-8-13(10)15/h5-6,12-13H,7-9H2,1-4H3 1404.0;1308.0;1404.0;1256.0;1404.0;1056.0;1308.0;808.0;1504.0;708.0;1392.0;1392.0;796.0;1392.0;1880.0;1404.0;820.0;1392.0;720.0;1404.0;1868.0;1404.0;1392.0 2 79.054:[C]1[C]=C([C])[C][C]1;81.0696:[C]([C])[C]C([C])=[C];83.0869:[C]([C])([C])[C]([C])[C];93.0695:C([C])(=[C])[C]([C])[C][C];95.0855:[C][C]=C([C])[C][C][C];105.0693:[C]1[C]=C([C])[C]([C][C])[C]1;107.086:[C]([C]=[C][C])[C]C([C])=[C];109.102:[C]([C]=C([C])[C][C])[C][C];111.0806:C([C])(=[C])[C]O[C]([C])[C];119.0877:C([C])(=[C])[C]([C])[C]C([C])=[C];121.1007:[C][C]=C([C])[C][C][C]=[C][C];123.0804:[C]1[C]=C([C])C([C][C])([C]1)[O];131.0856:[C]1[C]=C([C])[C]([C][C])[C]1[C][C];133.1011:C([C])(=[C])[C]([C])[C]([C])C([C])=[C];135.1169:[C]([C]=C([C])[C][C][C]=[C][C])[C];143.0856:[C]1[C]=[C][C]2[C][C]=C([C])[C]2[C][C]1;145.1013:[C]1[C]=[C][C]2[C][C]=C([C])[C]2[C][C]1;159.117:[C]1[C]=C([C])[C]2[C][C]=C([C])[C]2[C][C]1;161.1318:[C]1[C]=C([C])[C]2[C][C]=C([C])[C]2[C][C]1;163.1127:[C]1[C]=C([C])C2([C][C]C([C])([C])O2)[C]1;173.132:[C]1[C]=C([C])[C]([C][C][C]([C])[C])[C]1[C][C];201.163:[C]1[C]=C([C])[C]2[C][C]=C([C])[C]2[C][C]1[C]([C])[C];202.1665:[C]1[C]=C([C])[C]2[C][C]=C([C])[C]2[C][C]1[C]([C])[C] 218.167065324 CNP0145863 C15H22O 79.054:[C6H7]+;81.0696:[C6H8]+H+;83.0869:[C6H11]+;93.0695:[C7H9]+;95.0855:[C7H10]+H+;105.0693:[C8H10-H]+;107.086:[C8H11]+;109.102:[C8H12]+H+;111.0806:[C7H10O]+H+;119.0877:[C9H11]+;121.1007:[C9H13]+;123.0804:[C8H10O]+H+;131.0856:[C10H13-2H]+;133.1011:[C10H13]+;135.1169:[C10H14]+H+;143.0856:[C11H13-2H]+;145.1013:[C11H13]+;159.117:[C12H16-H]+;161.1318:[C12H16]+H+;163.1127:[C11H16O-H]+;173.132:[C13H19-2H]+;201.163:[C15H22-H]+;202.1665:[C15H22]+ UHFFFAOYSA KVJMJCYPKZHEPD 716.3552496305475 79.054_193.9;81.0696_323.2;83.0869_323.2;93.0695_323.2;95.0855_293.8;105.0693_470.1;107.086_208.6;109.102_199.8;111.0806_675.8;119.0877_138.1;121.1007_352.6;123.0804_117.5;131.0856_293.8;133.1011_249.8;135.1169_185.1;143.0856_126.3;145.1013_617.0;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 23 59 623 623_CNP0145863 0.7695001784428988 0.6386132355937498 InChI=1S/C15H22O/c1-2-14-12-8-4-3-7-11(12)13-9-5-6-10-15(13)16-14/h2,13-15H,1,3-10H2 1504.0;796.0;696.0;708.0;1256.0;1056.0;1156.0;1516.0;1516.0;1420.0;808.0;1320.0;1492.0;696.0;1044.0;1268.0;808.0;708.0;820.0;720.0;1320.0;1404.0;1392.0 2 79.0215:[C](=[C])[C]([C]=[C])[O];79.054:[C]1[C][C][C]=[C][C]1;81.0696:[C]1[C][C][C]=[C][C]1;83.0869:[C]1[C][C][C][C][C]1;91.0547:[C]1[C][C][C]=C([C]1)[C];93.0695:[C]1[C][C][C]=C([C]1)[C];95.0855:[C]1[C][C][C]=C([C]1)[C];105.0693:[C]1[C][C][C]=C([C]1)[C][C];107.086:[C]1[C][C][C]=C([C]1)[C][C];109.102:[C]([C])C(=[C][C][C])[C][C];111.0806:[C]1[C][C][C][C]([C]1)O[C];119.0877:[C](=[C])[C]C=1[C][C][C][C][C]1;121.1007:[C](=[C])[C]C=1[C][C][C][C][C]1;123.0804:[C]1[C][C][C]=C([C]1)[C]([C])[O];133.1011:[C](=[C])[C]C([C][C])=C([C][C])[C];135.1169:[C][C][C][C]C([C][C])=[C][C][C];145.1013:[C](=[C])[C][C]=[C][C]1[C][C][C][C][C]1;159.117:[C](=[C])[C][C]=C([C])[C]1[C][C][C][C][C]1;161.1318:[C]1[C][C]C(=[C][C]1)[C]2[C][C][C][C][C]2;163.1127:[C](=[C])[C]1[C]=[C][C]2[C][C][C][C][C]2O1;173.132:[C]1[C][C]C(=C([C]1)[C])[C]2[C][C][C][C][C]2;201.163:[C](=[C])[C]C=1[C][C][C][C]C1[C]2[C][C][C][C][C]2;202.1665:[C](=[C])[C]C=1[C][C][C][C]C1[C]2[C][C][C][C][C]2 218.167065324 CNP0234088 C15H22O 79.0215:[C5H4O-H]+;79.054:[C6H8-H]+;81.0696:[C6H8]+H+;83.0869:[C6H10]+H+;91.0547:[C7H9-2H]+;93.0695:[C7H9]+;95.0855:[C7H9+H]+H+;105.0693:[C8H10-H]+;107.086:[C8H10]+H+;109.102:[C8H11+H]+H+;111.0806:[C7H11O]+;119.0877:[C9H12-H]+;121.1007:[C9H12]+H+;123.0804:[C8H10O]+H+;133.1011:[C10H13]+;135.1169:[C10H15]+;145.1013:[C11H14-H]+;159.117:[C12H16-H]+;161.1318:[C12H18-H]+;163.1127:[C11H14O]+H+;173.132:[C13H19-2H]+;201.163:[C15H22-H]+;202.1665:[C15H22]+ UHFFFAOYSA HRELBTTXSJQRTI 715.3350713199487 79.0215_146.9;79.054_193.9;81.0696_323.2;83.0869_323.2;91.0547_734.6;93.0695_323.2;95.0855_293.8;105.0693_470.1;107.086_208.6;109.102_199.8;111.0806_675.8;119.0877_138.1;121.1007_352.6;123.0804_117.5;133.1011_249.8;135.1169_185.1;145.1013_617.0;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 23 59 623 623_CNP0234088 0.7874458052080945 0.6385348510930234 InChI=1S/C15H22O/c1-10(2)13-5-6-15(9-13)8-11(3)14(16)7-12(15)4/h8,12-13H,1,5-7,9H2,2-4H3 1244.0;796.0;696.0;1244.0;1044.0;796.0;1244.0;1244.0;796.0;1044.0;696.0;696.0;696.0;1244.0;1244.0;843.0;960.0;743.0;696.0;1244.0;1044.0;796.0 2 79.054:[C][C][C]([C])[C]=[C];81.0696:C(=[C])([C])[C]([C])[C];83.0869:C(=[C])([C])[C]([C])[C];91.0547:[C]1[C][C]([C][C]1)[C]=[C];93.0695:[C]1[C][C]([C][C]1)[C]=[C];95.0855:[C][C][C]([C])C(=[C])[C];105.0693:[C]1[C][C][C][C]1[C]=[C][C];107.086:[C]1[C][C]([C][C]1)C(=[C])[C];109.102:[C]1[C][C]([C][C]1)C(=[C])[C];111.0806:C([C])(=[C])C([C][C][C])=O;119.0877:[C]1[C][C]([C][C]1[C][C])[C]=[C];121.1007:[C]1[C][C]([C][C]1[C])C(=[C])[C];123.0804:C1([C])=[C][C][C]([C])[C]C1=O;131.0856:[C]1[C][C]([C][C]1[C]=[C][C])[C]=[C];133.1011:[C]1[C][C]([C][C]1[C]=[C][C])[C]=[C];135.1169:[C]1[C][C]([C][C]1[C][C])C(=[C])[C];159.117:[C]1[C][C]([C]C1([C]=[C][C])[C][C])[C]=[C];161.1318:[C]1[C][C]([C]C1([C]=[C][C])[C][C])[C]=[C];163.1127:[C]1[C][C][C]C12[C]=[C]C([C][C]2[C])=O;173.132:[C]1[C][C]([C]C1([C]=[C][C])[C]([C])[C])[C]=[C];201.163:[C]1[C][C]([C]C12[C]=C([C])[C][C][C]2[C])C(=[C])[C];202.1665:[C]1[C][C]([C]C12[C]=C([C])[C][C][C]2[C])C(=[C])[C] 218.167065324 CNP0256339 C15H22O 79.054:[C6H9-2H]+;81.0696:[C6H10-H]+;83.0869:[C6H10]+H+;91.0547:[C7H9-2H]+;93.0695:[C7H9]+;95.0855:[C7H12-H]+;105.0693:[C8H11-2H]+;107.086:[C8H12-H]+;109.102:[C8H12]+H+;111.0806:[C7H10O]+H+;119.0877:[C9H13-2H]+;121.1007:[C9H13]+;123.0804:[C8H10O]+H+;131.0856:[C10H13-2H]+;133.1011:[C10H13]+;135.1169:[C10H16-H]+;159.117:[C12H17-2H]+;161.1318:[C12H17]+;163.1127:[C11H14O]+H+;173.132:[C13H19-2H]+;201.163:[C15H22-H]+;202.1665:[C15H22]+ UHFFFAOYSA YYZGYGHTZBOPEE 715.2472698474888 79.054_193.9;81.0696_323.2;83.0869_323.2;91.0547_734.6;93.0695_323.2;95.0855_293.8;105.0693_470.1;107.086_208.6;109.102_199.8;111.0806_675.8;119.0877_138.1;121.1007_352.6;123.0804_117.5;131.0856_293.8;133.1011_249.8;135.1169_185.1;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 22 59 623 623_CNP0256339 0.8983444684429566 0.6384699955254121 InChI=1S/C15H22O/c1-2-14-12-8-4-3-7-11(12)13-9-5-6-10-15(13)16-14/h2,7,12-15H,1,3-6,8-10H2 1868.0;796.0;696.0;708.0;1256.0;1056.0;1156.0;1516.0;1516.0;1420.0;808.0;1320.0;1392.0;696.0;1044.0;1268.0;808.0;708.0;820.0;720.0;1320.0;1404.0;1392.0 2 79.0215:[C](=[C])[C]([C][C])[O];79.054:[C]1[C][C]=[C][C][C]1;81.0696:[C]1[C][C]=[C][C][C]1;83.0869:[C]1[C][C][C][C][C]1;91.0547:[C]1[C][C]=[C][C]([C]1)[C];93.0695:[C]1[C][C]=[C][C]([C]1)[C];95.0855:[C]1[C][C]=[C][C]([C]1)[C];105.0693:[C]1[C][C]=[C][C]([C]1)[C][C];107.086:[C]1[C][C]=[C][C]([C]1)[C][C];109.102:[C]([C][C][C][C]=[C][C])[C];111.0806:[C]1[C][C][C][C]([C]1)O[C];119.0877:[C](=[C])[C][C]1[C][C][C][C]=[C]1;121.1007:[C](=[C])[C][C]1[C][C][C][C]=[C]1;123.0804:[C]1[C][C]=[C][C]([C]1)[C]([C])[O];133.1011:[C](=[C])[C][C]([C][C])C(=[C][C])[C];135.1169:[C][C][C][C]C(=[C][C])[C][C][C];145.1013:[C](=[C])[C][C]1[C][C][C][C]=C1[C][C];159.117:[C](=[C])[C][C]C(=[C])[C]1[C][C][C][C][C]1;161.1318:[C]1[C][C]=C([C][C]1)[C]2[C][C][C][C][C]2;163.1127:[C](=[C])[C]1[C]2[C][C][C][C]=C2[C][C]O1;173.132:[C]1[C][C]=C([C]([C]1)[C])[C]2[C][C][C][C][C]2;201.163:[C](=[C])[C][C]1[C][C][C][C]=C1[C]2[C][C][C][C][C]2;202.1665:[C](=[C])[C][C]1[C][C][C][C]=C1[C]2[C][C][C][C][C]2 218.167065324 CNP0360216 C15H22O 79.0215:[C5H5O-2H]+;79.054:[C6H8-H]+;81.0696:[C6H8]+H+;83.0869:[C6H10]+H+;91.0547:[C7H9-2H]+;93.0695:[C7H9]+;95.0855:[C7H9+H]+H+;105.0693:[C8H10-H]+;107.086:[C8H10]+H+;109.102:[C8H12]+H+;111.0806:[C7H11O]+;119.0877:[C9H12-H]+;121.1007:[C9H12]+H+;123.0804:[C8H10O]+H+;133.1011:[C10H13]+;135.1169:[C10H15]+;145.1013:[C11H14-H]+;159.117:[C12H16-H]+;161.1318:[C12H18-H]+;163.1127:[C11H14O]+H+;173.132:[C13H19-2H]+;201.163:[C15H22-H]+;202.1665:[C15H22]+ UHFFFAOYSA MNWLUKWOQKIWCI 715.174622649628 79.0215_146.9;79.054_193.9;81.0696_323.2;83.0869_323.2;91.0547_734.6;93.0695_323.2;95.0855_293.8;105.0693_470.1;107.086_208.6;109.102_199.8;111.0806_675.8;119.0877_138.1;121.1007_352.6;123.0804_117.5;133.1011_249.8;135.1169_185.1;145.1013_617.0;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 23 59 623 623_CNP0360216 0.7954316990434979 0.638171297732057 InChI=1S/C15H22O/c1-9-6-5-7-10-12(16)8-11-13(14(11,2)3)15(9,10)4/h7,9,11,13H,5-6,8H2,1-4H3 1492.0;1492.0;796.0;696.0;1244.0;1044.0;1144.0;1539.0;1244.0;796.0;1044.0;696.0;696.0;696.0;1244.0;1539.0;843.0;1392.0;743.0;1144.0;1903.0;1492.0;1392.0 2 79.0215:[C](=[C])C([C][C])=O;79.054:[C]([C])[C]([C])[C]=[C];81.0696:[C]1([C])[C]C1([C])[C];83.0869:[C]1([C])[C]C1([C])[C];91.0547:[C]1[C][C]=[C][C]([C])[C]1;93.0695:[C]1[C][C]=[C][C]([C])[C]1;95.0855:[C]1[C][C]=[C][C]([C])[C]1;107.086:[C]1[C][C]=[C][C]([C])[C]1[C];109.102:[C]1[C][C]=[C][C]([C])[C]1[C];111.0806:[C]1([C][C]=O)[C]C1([C])[C];119.0877:[C]1[C][C]=C([C])[C]([C])[C]1[C];121.1007:[C]([C])=[C]C([C])([C]([C])[C])[C];123.0804:[C]1[C][C]=C([C]=O)[C]([C])[C]1;131.0856:[C]12[C][C][C][C]([C])[C]1C2([C])[C];133.1011:[C]1[C][C]=[C]C([C])([C]1[C])[C][C];135.1169:[C]1[C][C]=[C]C([C])([C]1[C])[C][C];145.1013:C1(=[C])[C][C][C]2[C](C2([C])[C])[C]1[C];159.117:[C]1[C][C]=[C]C([C])([C]1)[C]2[C]C2([C])[C];161.1318:[C]1[C][C]=[C]C([C])([C]1)[C]2[C]C2([C])[C];163.1127:C1(=[C])C([C][C]2[C](C2([C])[C])[C]1[C])=O;173.132:[C]1[C][C]=[C]C([C])([C]1)[C]2[C]([C])C2([C])[C];201.163:[C]1[C][C]=C2[C][C][C]3[C](C3([C])[C])C2([C])[C]1[C];202.1665:[C]1[C][C]=C2[C][C][C]3[C](C3([C])[C])C2([C])[C]1[C] 218.167065324 CNP0326017 C15H22O 79.0215:[C5H4O-H]+;79.054:[C6H8-H]+;81.0696:[C6H10-H]+;83.0869:[C6H10]+H+;91.0547:[C7H9-2H]+;93.0695:[C7H9]+;95.0855:[C7H9+H]+H+;107.086:[C8H12-H]+;109.102:[C8H12]+H+;111.0806:[C7H10O]+H+;119.0877:[C9H12-H]+;121.1007:[C9H13]+;123.0804:[C8H9O+H]+H+;131.0856:[C10H13-2H]+;133.1011:[C10H14-H]+;135.1169:[C10H14]+H+;145.1013:[C11H14-H]+;159.117:[C12H17-2H]+;161.1318:[C12H17]+;163.1127:[C11H14O]+H+;173.132:[C13H19-2H]+;201.163:[C15H22-H]+;202.1665:[C15H22]+ UHFFFAOYSA AMWACJANOINTHG 714.8400398451954 79.0215_146.9;79.054_193.9;81.0696_323.2;83.0869_323.2;91.0547_734.6;93.0695_323.2;95.0855_293.8;107.086_208.6;109.102_199.8;111.0806_675.8;119.0877_138.1;121.1007_352.6;123.0804_117.5;131.0856_293.8;133.1011_249.8;135.1169_185.1;145.1013_617.0;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 23 59 623 623_CNP0326017 0.8963309269833246 0.6375143662118744 InChI=1S/C15H22O/c1-10(2)13-5-6-15(9-13)11(3)7-14(16)8-12(15)4/h7,12-13H,1,5-6,8-9H2,2-4H3 1244.0;796.0;696.0;1244.0;1044.0;796.0;1244.0;1244.0;796.0;1044.0;696.0;696.0;696.0;1244.0;1244.0;843.0;1044.0;743.0;696.0;1244.0;1044.0;796.0 2 79.054:[C][C][C]([C])[C]=[C];81.0696:C(=[C])([C])[C]([C])[C];83.0869:C(=[C])([C])[C]([C])[C];91.0547:[C]1[C][C]([C][C]1)[C]=[C];93.0695:[C]1[C][C]([C][C]1)[C]=[C];95.0855:[C][C][C]([C])C(=[C])[C];105.0693:[C]1[C][C][C][C]1C([C])=[C];107.086:[C]1[C][C]([C][C]1)C(=[C])[C];109.102:[C]1[C][C]([C][C]1)C(=[C])[C];111.0806:[C]([C])=[C]C([C][C][C])=O;119.0877:[C]1[C][C]([C][C]1[C][C])[C]=[C];121.1007:[C]1[C][C]([C][C]1[C][C])[C]=[C];123.0804:C1([C])=[C]C([C][C]([C])[C]1)=O;131.0856:[C]1[C][C]([C][C]1C([C])=[C])[C]=[C];133.1011:[C]1[C][C]([C][C]1C([C])=[C])[C]=[C];135.1169:[C]1[C][C]([C][C]1[C][C])C(=[C])[C];159.117:[C]1[C][C]([C]C1(C([C])=[C])[C][C])[C]=[C];161.1318:[C]1[C][C]([C]C1(C([C])=[C])[C][C])[C]=[C];163.1127:[C]1[C][C][C]C12[C]=[C]C([C][C]2[C])=O;173.132:[C]1[C][C]([C]C1(C([C])=[C])[C]([C])[C])[C]=[C];201.163:[C]1[C][C]([C]C12C([C])=[C][C][C][C]2[C])C(=[C])[C];202.1665:[C]1[C][C]([C]C12C([C])=[C][C][C][C]2[C])C(=[C])[C] 218.167065324 CNP0108097 C15H22O 79.054:[C6H9-2H]+;81.0696:[C6H10-H]+;83.0869:[C6H10]+H+;91.0547:[C7H9-2H]+;93.0695:[C7H9]+;95.0855:[C7H12-H]+;105.0693:[C8H11-2H]+;107.086:[C8H12-H]+;109.102:[C8H12]+H+;111.0806:[C7H10O]+H+;119.0877:[C9H13-2H]+;121.1007:[C9H13]+;123.0804:[C8H10O]+H+;131.0856:[C10H13-2H]+;133.1011:[C10H13]+;135.1169:[C10H16-H]+;159.117:[C12H17-2H]+;161.1318:[C12H17]+;163.1127:[C11H14O]+H+;173.132:[C13H19-2H]+;201.163:[C15H22-H]+;202.1665:[C15H22]+ UHFFFAOYSA FGCUSSRGQNHZRW 714.104185763804 79.054_193.9;81.0696_323.2;83.0869_323.2;91.0547_734.6;93.0695_323.2;95.0855_293.8;105.0693_470.1;107.086_208.6;109.102_199.8;111.0806_675.8;119.0877_138.1;121.1007_352.6;123.0804_117.5;131.0856_293.8;133.1011_249.8;135.1169_185.1;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 22 59 623 623_CNP0108097 0.8978978601197841 0.6375143662118744 InChI=1S/C15H22O/c1-10(2)14-6-5-7-15(14)11(3)8-13(16)9-12(15)4/h8,12,14H,1,5-7,9H2,2-4H3 1244.0;796.0;696.0;1244.0;1044.0;796.0;1244.0;1244.0;796.0;1044.0;696.0;696.0;696.0;1244.0;1244.0;843.0;1044.0;743.0;696.0;1244.0;1044.0;796.0 2 79.054:[C]([C][C])[C][C]=[C];81.0696:[C]([C])[C]C(=[C])[C];83.0869:[C]([C])[C]C(=[C])[C];91.0547:[C]1[C][C][C][C]1[C]=[C];93.0695:[C]1[C][C][C][C]1[C]=[C];95.0855:[C]([C][C])[C]C(=[C])[C];105.0693:[C]1[C][C][C](C([C])=[C])[C]1;107.086:[C]1[C][C][C][C]1C(=[C])[C];109.102:[C]1[C][C][C][C]1C(=[C])[C];111.0806:[C]([C])=[C]C([C][C][C])=O;119.0877:[C]1[C][C][C]([C][C])[C]1[C]=[C];121.1007:[C]1[C][C][C]([C][C])[C]1[C]=[C];123.0804:C1([C])=[C]C([C][C]([C])[C]1)=O;131.0856:[C]1[C][C][C](C([C])=[C])[C]1[C]=[C];133.1011:[C]1[C][C][C](C([C])=[C])[C]1[C]=[C];135.1169:[C]1[C][C][C]([C][C])[C]1C(=[C])[C];159.117:[C]1[C][C]C(C([C])=[C])([C][C])[C]1[C]=[C];161.1318:[C]1[C][C]C(C([C])=[C])([C][C])[C]1[C]=[C];163.1127:[C]1[C][C]C2([C]=[C]C([C][C]2[C])=O)[C]1;173.132:[C]1[C][C]C(C([C])=[C])([C]([C])[C])[C]1[C]=[C];201.163:[C]1[C][C]C2(C([C])=[C][C][C][C]2[C])[C]1C(=[C])[C];202.1665:[C]1[C][C]C2(C([C])=[C][C][C][C]2[C])[C]1C(=[C])[C] 218.167065324 CNP0275349 C15H22O 79.054:[C6H9-2H]+;81.0696:[C6H10-H]+;83.0869:[C6H10]+H+;91.0547:[C7H9-2H]+;93.0695:[C7H9]+;95.0855:[C7H12-H]+;105.0693:[C8H11-2H]+;107.086:[C8H12-H]+;109.102:[C8H12]+H+;111.0806:[C7H10O]+H+;119.0877:[C9H13-2H]+;121.1007:[C9H13]+;123.0804:[C8H10O]+H+;131.0856:[C10H13-2H]+;133.1011:[C10H13]+;135.1169:[C10H16-H]+;159.117:[C12H17-2H]+;161.1318:[C12H17]+;163.1127:[C11H14O]+H+;173.132:[C13H19-2H]+;201.163:[C15H22-H]+;202.1665:[C15H22]+ UHFFFAOYSA GIAQWJBFQWPNSU 714.104185763804 79.054_193.9;81.0696_323.2;83.0869_323.2;91.0547_734.6;93.0695_323.2;95.0855_293.8;105.0693_470.1;107.086_208.6;109.102_199.8;111.0806_675.8;119.0877_138.1;121.1007_352.6;123.0804_117.5;131.0856_293.8;133.1011_249.8;135.1169_185.1;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 22 59 623 623_CNP0275349 0.8793444178233146 0.6371348573281237 InChI=1S/C15H22O/c1-14(2)9-12-10-6-11(16)8-15(3,7-10)5-4-13(12)14/h6,12-13H,4-5,7-9H2,1-3H3 1492.0;1244.0;796.0;696.0;1539.0;1244.0;796.0;1539.0;1244.0;1539.0;1044.0;1044.0;796.0;696.0;1044.0;1244.0;1539.0;843.0;1044.0;743.0;696.0;1492.0;1044.0 2 79.0215:[C](=[C][C]=O)[C][C];79.054:[C]1[C][C]([C])[C]1[C];81.0696:[C]1[C]C([C])([C])[C]1;83.0869:[C]1[C]C([C])([C])[C]1;91.0547:[C]1=[C][C][C][C]([C])[C]1;93.0695:[C][C][C]1[C][C][C]1[C];95.0855:[C]1[C]C([C])([C])[C]1[C];105.0693:[C]1=[C][C][C]C([C])([C])[C]1;107.086:[C](=[C])[C]1[C]C([C])([C])[C]1;109.102:[C][C][C]1[C][C]C1([C])[C];111.0806:[C]([C])C([C])([C])[C][C]=O;119.0877:[C]([C])C1([C])[C][C]=[C][C][C]1;121.1007:[C](=[C])[C]1[C]C([C])([C])[C]1[C];123.0804:[C]1=[C]C([C]C([C])([C])[C]1)=O;133.1011:[C]1[C][C][C]C(=[C])[C]C1([C])[C];135.1169:C(=[C])([C])[C]1[C]C([C])([C])[C]1[C];145.1013:[C]1[C][C][C]C2=[C][C][C]C1([C])[C]2;159.117:[C]1[C][C]2[C]([C][C]2[C])C(=[C])[C][C]1[C];161.1318:[C]1[C][C]2[C]([C][C]2[C])C(=[C])[C][C]1[C];163.1127:[C]1[C][C][C]C2=[C]C([C]C1([C])[C]2)=O;173.132:[C]1[C][C]2[C]([C][C]2[C])C(=[C])[C]C1([C])[C];201.163:[C]1[C][C]2[C]([C]C2([C])[C])C3=[C][C][C]C1([C])[C]3;202.1665:[C]1[C][C]2[C]([C]C2([C])[C])C3=[C][C][C]C1([C])[C]3 218.167065324 CNP0424948 C15H22O 79.0215:[C5H4O-H]+;79.054:[C6H9-2H]+;81.0696:[C6H10-H]+;83.0869:[C6H10]+H+;91.0547:[C7H8-H]+;93.0695:[C7H11-2H]+;95.0855:[C7H12-H]+;105.0693:[C8H10-H]+;107.086:[C8H11]+;109.102:[C8H14-H]+;111.0806:[C7H11O]+;119.0877:[C9H12-H]+;121.1007:[C9H13]+;123.0804:[C8H10O]+H+;133.1011:[C10H14-H]+;135.1169:[C10H15]+;145.1013:[C11H14-H]+;159.117:[C12H17-2H]+;161.1318:[C12H17]+;163.1127:[C11H14O]+H+;173.132:[C13H19-2H]+;201.163:[C15H22-H]+;202.1665:[C15H22]+ UHFFFAOYSA KLHLPFBFLHHISR 713.679083371161 79.0215_146.9;79.054_193.9;81.0696_323.2;83.0869_323.2;91.0547_734.6;93.0695_323.2;95.0855_293.8;105.0693_470.1;107.086_208.6;109.102_199.8;111.0806_675.8;119.0877_138.1;121.1007_352.6;123.0804_117.5;133.1011_249.8;135.1169_185.1;145.1013_617.0;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 23 59 623 623_CNP0424948 0.919419328509539 0.6369089404824608 InChI=1S/C15H22O/c1-8-5-6-10-9(2)12(16)7-11-14(13(8)10)15(11,3)4/h8,11,13-14H,5-7H2,1-4H3 1592.0;1492.0;796.0;696.0;1244.0;1044.0;1144.0;1539.0;1244.0;1856.0;796.0;1044.0;696.0;696.0;696.0;1244.0;1539.0;843.0;1392.0;743.0;1144.0;1408.0;1308.0 2 79.0215:C([C])(=[C][C])[C]=O;79.054:[C]([C])[C][C]=[C][C];81.0696:[C]1([C])[C]C1([C])[C];83.0869:[C]1([C])[C]C1([C])[C];91.0547:[C]1[C][C][C]C1=[C][C];93.0695:[C]1[C][C][C]C1=[C][C];95.0855:[C]1[C][C][C]C1=[C][C];105.0693:[C]1[C][C]([C])[C]([C]1)[C][C];107.086:[C]1[C][C]([C])[C]C1=[C][C];109.102:[C]1[C][C]([C])[C]C1=[C][C];111.0806:[C]1([C][C]=O)[C]C1([C])[C];119.0877:[C]1[C][C]([C])[C]C1=C([C])[C];121.1007:[C]([C])([C])[C](C([C])=[C][C])[C];123.0804:[C]1[C][C][C]C1=C([C])[C]=O;133.1011:[C]1[C][C][C]([C]1)[C]2[C]C2([C])[C];135.1169:[C]1[C][C][C]([C]1)[C]2[C]C2([C])[C];145.1013:C1([C])=[C][C][C]2[C]([C][C]1)C2([C])[C];159.117:[C]1[C][C][C](C1=[C][C])[C]2[C]C2([C])[C];161.1318:[C]1[C][C][C](C1=[C][C])[C]2[C]C2([C])[C];163.1127:C1([C])=[C][C][C]2[C]([C]C1=O)C2([C])[C];173.132:[C]1[C][C][C](C1=[C][C])[C]2[C]([C])C2([C])[C];201.163:[C]1[C][C]([C])[C]2C1=C([C])[C][C][C]3[C]2C3([C])[C];202.1665:[C]1[C][C]([C])[C]2C1=C([C])[C][C][C]3[C]2C3([C])[C] 218.167065324 CNP0220902 C15H22O 79.0215:[C5H5O-2H]+;79.054:[C6H8-H]+;81.0696:[C6H10-H]+;83.0869:[C6H10]+H+;91.0547:[C7H9-2H]+;93.0695:[C7H9]+;95.0855:[C7H9+H]+H+;105.0693:[C8H11-2H]+;107.086:[C8H12-H]+;109.102:[C8H12]+H+;111.0806:[C7H10O]+H+;119.0877:[C9H12-H]+;121.1007:[C9H13]+;123.0804:[C8H9O+H]+H+;133.1011:[C10H14-H]+;135.1169:[C10H14]+H+;145.1013:[C11H14-H]+;159.117:[C12H17-2H]+;161.1318:[C12H17]+;163.1127:[C11H14O]+H+;173.132:[C13H19-2H]+;201.163:[C15H22-H]+;202.1665:[C15H22]+ UHFFFAOYSA FUIPJCVSKAWFTI 713.4260252854571 79.0215_146.9;79.054_193.9;81.0696_323.2;83.0869_323.2;91.0547_734.6;93.0695_323.2;95.0855_293.8;105.0693_470.1;107.086_208.6;109.102_199.8;111.0806_675.8;119.0877_138.1;121.1007_352.6;123.0804_117.5;133.1011_249.8;135.1169_185.1;145.1013_617.0;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 23 59 623 623_CNP0220902 0.8625668486023575 0.6361999987050936 InChI=1S/C15H22O/c1-9-8-10-12-13(16)11(9)15(12,4)7-5-6-14(10,2)3/h8,10-12H,5-7H2,1-4H3 1856.0;1492.0;1392.0;796.0;1492.0;1044.0;1492.0;1392.0;1392.0;1144.0;1539.0;1439.0;1492.0;1144.0;1639.0;1539.0;1439.0;1492.0;1539.0;1539.0;1439.0;696.0;1244.0;843.0;743.0 2 79.0215:C1([C][C]([C])[C]1)=O;79.054:C([C])(=[C])[C][C][C];81.0696:C([C])(=[C])[C][C][C];83.0869:[C]([C][C])[C]([C])[C];93.0695:C([C])(=[C])[C][C]([C])[C];95.0855:[C]([C])=[C][C][C]([C])[C];105.0693:C1([C])=[C][C][C][C]([C])[C]1;107.086:C1([C])=[C][C][C][C]([C])[C]1;109.102:[C]([C])=[C][C]C([C])([C])[C];111.0806:[C]([C])C1([C])[C]C([C]1)=O;117.0685:C1([C])=[C][C][C]2[C][C]1[C]2[C];119.0877:C1([C])=[C][C][C]2[C][C]1[C]2[C];121.1007:[C]([C])=[C][C]([C])C([C])([C])[C];123.0804:C([C])(=[C])[C]1C([C][C]1[C])=O;130.0752:C1([C])=[C][C][C]2[C][C]1C2([C])[C];131.0856:C1([C])=[C][C][C]2[C][C]1C2([C])[C];133.1011:C1([C])=[C][C][C]2[C][C]1C2([C])[C];135.1169:[C]([C])C([C])([C])[C]([C]=[C][C])[C];145.1013:[C]([C])C1([C])[C]2C([C])=[C][C][C]1[C]2;159.117:[C][C][C]C1([C])[C]2C([C])=[C][C][C]1[C]2;161.1318:[C][C][C]C1([C])[C]2C([C])=[C][C][C]1[C]2;163.1127:[C]([C])C1([C])[C]2C([C])=[C][C][C]1C2=O;173.132:[C]1[C][C]C2([C])[C][C]=[C][C]([C]2)C1([C])[C];201.163:[C]1[C][C]C2([C])[C]3C([C])=[C][C]([C]2[C]3)C1([C])[C];202.1665:[C]1[C][C]C2([C])[C]3C([C])=[C][C]([C]2[C]3)C1([C])[C] 218.167065324 CNP0249828 C15H22O 79.0215:[C5H5O-2H]+;79.054:[C6H8-H]+;81.0696:[C6H8]+H+;83.0869:[C6H12-H]+;93.0695:[C7H10-H]+;95.0855:[C7H11]+;105.0693:[C8H10-H]+;107.086:[C8H10]+H+;109.102:[C8H13]+;111.0806:[C7H9O+H]+H+;117.0685:[C9H10-H]+;119.0877:[C9H10]+H+;121.1007:[C9H14-H]+;123.0804:[C8H9O+H]+H+;130.0752:[C10H12-2H]+;131.0856:[C10H12-H]+;133.1011:[C10H12]+H+;135.1169:[C10H16-H]+;145.1013:[C11H14-H]+;159.117:[C12H16-H]+;161.1318:[C12H16]+H+;163.1127:[C11H14O]+H+;173.132:[C13H19-2H]+;201.163:[C15H22-H]+;202.1665:[C15H22]+ UHFFFAOYSA KKQDNHZABGRCAS 712.6319125289258 79.0215_146.9;79.054_193.9;81.0696_323.2;83.0869_323.2;93.0695_323.2;95.0855_293.8;105.0693_470.1;107.086_208.6;109.102_199.8;111.0806_675.8;117.0685_258.6;119.0877_138.1;121.1007_352.6;123.0804_117.5;130.0752_135.2;131.0856_293.8;133.1011_249.8;135.1169_185.1;145.1013_617.0;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 25 59 623 623_CNP0249828 0.8503274923570223 0.636004415118085 InChI=1S/C15H22O/c1-9-6-5-7-10-8-11(16)12-13(14(12,2)3)15(9,10)4/h8-9,12-13H,5-7H2,1-4H3 1244.0;1492.0;1392.0;1392.0;1903.0;1408.0;1308.0;1539.0;1539.0;1244.0;1408.0;1044.0;960.0;696.0;1060.0;1244.0;843.0;796.0;743.0;1392.0;1639.0;1539.0;1439.0;1392.0 2 79.0215:[C]1([C]=O)[C][C]1[C];79.054:[C]([C])[C]([C])[C]=[C];81.0696:[C]([C])[C]([C])[C]=[C];83.0869:[C]([C])([C])[C]([C])[C];91.0547:[C]([C])[C]1[C]C1([C])[C];93.0695:[C]1[C][C][C][C]([C])[C]1;95.0855:[C]1[C][C][C][C]([C])[C]1;105.0693:[C]1[C][C]C(=[C])[C]([C])[C]1;107.086:[C]1[C][C]C(=[C])[C]([C])[C]1;109.102:[C]1[C][C][C][C]([C])[C]1[C];111.0806:C([C])([C]1[C]C1([C])[C])=O;121.1007:[C]1[C][C]C(=[C])[C]([C])[C]1[C];123.0804:[C]([C])([C])[C]([C])[C]=[C][C]=O;130.0752:[C]1=[C][C][C]2[C](C2([C])[C])[C]1[C];131.0856:[C]1=[C][C][C]2[C](C2([C])[C])[C]1[C];133.1011:[C]1=[C][C][C]2[C](C2([C])[C])[C]1[C];135.1169:[C]([C])C(=[C])C([C])([C]([C])[C])[C];145.1013:C1([C])=[C][C][C]2[C](C2([C])[C])[C]1[C];159.117:[C]([C])C1=[C][C][C]2[C](C2([C])[C])[C]1[C];161.1318:[C]1[C][C][C]C([C])([C]1)[C]2[C]C2([C])[C];163.1127:C1([C])=[C]C([C]2[C](C2([C])[C])[C]1[C])=O;173.132:[C]1[C][C]C(=[C])C([C])([C]1)[C]2[C]C2([C])[C];201.163:[C]1[C][C]C2=[C][C][C]3[C](C3([C])[C])C2([C])[C]1[C];202.1665:[C]1[C][C]C2=[C][C][C]3[C](C3([C])[C])C2([C])[C]1[C] 218.167065324 CNP0166195 C15H22O 79.0215:[C5H5O-2H]+;79.054:[C6H8-H]+;81.0696:[C6H8]+H+;83.0869:[C6H10]+H+;91.0547:[C7H9-2H]+;93.0695:[C7H10-H]+;95.0855:[C7H10]+H+;105.0693:[C8H11-2H]+;107.086:[C8H11]+;109.102:[C8H13]+;111.0806:[C7H9O+H]+H+;121.1007:[C9H14-H]+;123.0804:[C8H10O]+H+;130.0752:[C10H12-2H]+;131.0856:[C10H12-H]+;133.1011:[C10H12]+H+;135.1169:[C10H15]+;145.1013:[C11H14-H]+;159.117:[C12H16-H]+;161.1318:[C12H18-H]+;163.1127:[C11H14O]+H+;173.132:[C13H19-2H]+;201.163:[C15H22-H]+;202.1665:[C15H22]+ UHFFFAOYSA UGVIZCBJCSXBCJ 712.4128318845484 79.0215_146.9;79.054_193.9;81.0696_323.2;83.0869_323.2;91.0547_734.6;93.0695_323.2;95.0855_293.8;105.0693_470.1;107.086_208.6;109.102_199.8;111.0806_675.8;121.1007_352.6;123.0804_117.5;130.0752_135.2;131.0856_293.8;133.1011_249.8;135.1169_185.1;145.1013_617.0;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 24 59 623 623_CNP0166195 0.9149827322067488 0.635032881640653 InChI=1S/C15H22O/c1-10(2)15-7-6-12(9-16-15)13-5-4-11(3)8-14(13)15/h6,8,10,13-14H,4-5,7,9H2,1-3H3 1244.0;1044.0;1144.0;1404.0;1256.0;796.0;696.0;1056.0;1068.0;1492.0;1168.0;1392.0;1404.0;796.0;1144.0;1056.0;1392.0;820.0;1392.0;796.0;720.0;1392.0;1404.0 2 79.0215:[C]1[C]=[C][C]O[C]1;79.054:[C]1[C][C]=[C][C][C]1;81.0696:[C]1[C][C]=[C][C][C]1;83.0869:[C]([C])([C])[C]([C])[C];93.0695:[C]1[C]C([C])=[C][C][C]1;95.0855:[C]1[C]C([C])=[C][C][C]1;105.0693:[C]([C]C([C])=[C])[C][C]=[C];107.086:[C]([C]C([C])=[C])[C][C]=[C];109.102:[C]([C])([C])[C][C][C]=[C][C];111.0806:[C]1[C]=[C][C]O[C]1[C][C];119.0877:C([C])([C])=[C][C][C]([C])[C]=[C];121.1007:[C]([C]C([C])=[C])[C][C]=[C][C];123.0804:[C]1[C]=[C][C]O[C]1[C]([C])[C];133.1011:[C][C]=[C][C]([C])[C][C]=C([C])[C];135.1169:[C]([C]C([C])=[C])[C]C(=[C][C])[C];143.0856:[C]1[C]C([C])=[C][C]2[C]1[C]=[C][C][C]2;145.1013:[C]1[C]C([C])=[C][C]2[C]1[C]=[C][C][C]2;159.117:[C]1[C]C([C])=[C][C]2[C]1C(=[C][C][C]2)[C];161.1318:[C]1[C]C([C])=[C][C]2[C]1C(=[C][C][C]2)[C];163.1127:[C]1[C]=C2[C]OC1([C]([C])[C])[C][C]2[C];173.132:[C]1[C]C([C])=[C][C]2[C]1[C]=[C][C][C]2[C][C];201.163:[C]1[C]C([C])=[C][C]2[C]1C(=[C][C][C]2[C]([C])[C])[C];202.1665:[C]1[C]C([C])=[C][C]2[C]1C(=[C][C][C]2[C]([C])[C])[C] 218.167065324 CNP0119765 C15H22O 79.0215:[C5H5O-2H]+;79.054:[C6H7]+;81.0696:[C6H7+H]+H+;83.0869:[C6H10]+H+;93.0695:[C7H10-H]+;95.0855:[C7H10]+H+;105.0693:[C8H10-H]+;107.086:[C8H10]+H+;109.102:[C8H12]+H+;111.0806:[C7H9O+H]+H+;119.0877:[C9H11]+;121.1007:[C9H12]+H+;123.0804:[C8H12O-H]+;133.1011:[C10H13]+;135.1169:[C10H14]+H+;143.0856:[C11H13-2H]+;145.1013:[C11H13]+;159.117:[C12H15]+;161.1318:[C12H15+H]+H+;163.1127:[C11H16O-H]+;173.132:[C13H17]+;201.163:[C15H22-H]+;202.1665:[C15H22]+ UHFFFAOYSA LTFFUJGXHWVHQX 711.3245801374288 79.0215_146.9;79.054_193.9;81.0696_323.2;83.0869_323.2;93.0695_323.2;95.0855_293.8;105.0693_470.1;107.086_208.6;109.102_199.8;111.0806_675.8;119.0877_138.1;121.1007_352.6;123.0804_117.5;133.1011_249.8;135.1169_185.1;143.0856_126.3;145.1013_617.0;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 23 59 623 623_CNP0119765 0.7807966166025104 0.634749881361923 InChI=1S/C15H22O/c1-8-10-5-6-15(3,4)14(10)13-9(2)12(16)7-11(8)13/h8,10-11,14H,5-7H2,1-4H3 1044.0;1244.0;1044.0;1144.0;1492.0;796.0;1539.0;1244.0;1539.0;1044.0;1244.0;1044.0;696.0;1392.0;1244.0;1856.0;843.0;1492.0;743.0;696.0;1639.0;1539.0;1408.0;1308.0 2 79.0215:[C]1[C]C([C]=[C]1)=O;79.054:[C]1[C][C][C][C]1[C];81.0696:[C]1[C][C][C][C]1[C];83.0869:[C]1[C][C][C][C]1[C];93.0695:[C]([C])=[C][C][C]([C])[C];95.0855:[C]1[C][C][C]C1([C])[C];105.0693:[C]([C])[C]1[C][C]C([C])=[C]1;107.086:[C]1[C][C]([C])[C]C1([C])[C];109.102:[C]1[C][C]([C])[C]C1([C])[C];111.0806:[C]([C])([C][C])[C][C][C]=O;119.0877:[C][C][C]1[C]([C])[C]([C])[C][C]1;121.1007:[C]([C])C([C])([C])[C][C]=[C][C];123.0804:[C]([C])[C]1[C]C(C([C])=[C]1)=O;130.0752:[C]1([C])[C][C]C2=C([C])[C][C][C]12;131.0856:[C]1([C])[C][C]C2=C([C])[C][C][C]12;133.1011:[C]1[C][C]2[C][C][C][C]2C1([C])[C];135.1169:[C]1[C][C]2[C][C][C][C]2C1([C])[C];145.1013:[C]1([C])[C]([C])[C]C2=C([C])[C][C][C]12;159.117:[C]1[C][C]2[C][C]C(=[C][C])[C]2C1([C])[C];161.1318:[C]1[C][C]2[C][C]C(=[C][C])[C]2C1([C])[C];163.1127:[C]1([C])[C]([C])[C]C2=C([C])C([C][C]12)=O;173.132:[C]1[C][C]2[C][C]([C])C(=[C][C])[C]2C1([C])[C];201.163:[C]1[C][C]2[C]([C])[C]3[C][C]C([C])=C3[C]2C1([C])[C];202.1665:[C]1[C][C]2[C]([C])[C]3[C][C]C([C])=C3[C]2C1([C])[C] 218.167065324 CNP0187227 C15H22O 79.0215:[C5H3O]+;79.054:[C6H9-2H]+;81.0696:[C6H9]+;83.0869:[C6H9+H]+H+;93.0695:[C7H10-H]+;95.0855:[C7H12-H]+;105.0693:[C8H10-H]+;107.086:[C8H13-2H]+;109.102:[C8H13]+;111.0806:[C7H10O]+H+;119.0877:[C9H13-2H]+;121.1007:[C9H14-H]+;123.0804:[C8H10O]+H+;130.0752:[C10H12-2H]+;131.0856:[C10H12-H]+;133.1011:[C10H14-H]+;135.1169:[C10H14]+H+;145.1013:[C11H14-H]+;159.117:[C12H17-2H]+;161.1318:[C12H17]+;163.1127:[C11H14O]+H+;173.132:[C13H19-2H]+;201.163:[C15H22-H]+;202.1665:[C15H22]+ UHFFFAOYSA TXEVDRRVYILCKY 711.0075807185542 79.0215_146.9;79.054_193.9;81.0696_323.2;83.0869_323.2;93.0695_323.2;95.0855_293.8;105.0693_470.1;107.086_208.6;109.102_199.8;111.0806_675.8;119.0877_138.1;121.1007_352.6;123.0804_117.5;130.0752_135.2;131.0856_293.8;133.1011_249.8;135.1169_185.1;145.1013_617.0;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 24 59 623 623_CNP0187227 0.8698569304061854 0.634215144286968 InChI=1S/C15H22O/c1-10(2)13-5-6-15(9-13)11(3)7-14(16)8-12(15)4/h7,12H,5-6,8-9H2,1-4H3 1244.0;796.0;696.0;1244.0;1044.0;796.0;1244.0;1408.0;796.0;1044.0;696.0;796.0;696.0;1244.0;1244.0;843.0;1044.0;743.0;696.0;1244.0;1044.0;796.0 2 79.054:[C][C]C([C])=[C][C];81.0696:C([C])([C])=C([C])[C];83.0869:C([C])([C])=C([C])[C];91.0547:[C]1[C]C([C][C]1)=[C][C];93.0695:[C]1[C]C([C][C]1)=[C][C];95.0855:[C][C]C([C])=C([C])[C];105.0693:[C]1[C][C][C][C]1C([C])=[C];107.086:[C]1[C]C([C][C]1)=C([C])[C];109.102:[C]1[C]C([C][C]1)=C([C])[C];111.0806:[C]([C])=[C]C([C][C][C])=O;119.0877:[C]1[C]C([C][C]1[C][C])=[C][C];121.1007:[C]1[C]C([C][C]1[C][C])=[C][C];123.0804:C1([C])=[C]C([C][C]([C])[C]1)=O;131.0856:[C]1[C]C([C][C]1C([C])=[C])=[C][C];133.1011:[C]1[C]C([C][C]1C([C])=[C])=[C][C];135.1169:[C]1[C]C([C][C]1[C][C])=C([C])[C];159.117:[C]1[C]C([C]C1(C([C])=[C])[C][C])=[C][C];161.1318:[C]1[C]C([C]C1(C([C])=[C])[C][C])=[C][C];163.1127:[C]([C])C1([C])C([C])=[C]C([C][C]1[C])=O;173.132:[C]1[C]C([C]C1(C([C])=[C])[C]([C])[C])=[C][C];201.163:[C]1[C]C([C]C12C([C])=[C][C][C][C]2[C])=C([C])[C];202.1665:[C]1[C]C([C]C12C([C])=[C][C][C][C]2[C])=C([C])[C] 218.167065324 CNP0241761 C15H22O 79.054:[C6H9-2H]+;81.0696:[C6H10-H]+;83.0869:[C6H10]+H+;91.0547:[C7H9-2H]+;93.0695:[C7H9]+;95.0855:[C7H12-H]+;105.0693:[C8H10-H]+;107.086:[C8H12-H]+;109.102:[C8H12]+H+;111.0806:[C7H10O]+H+;119.0877:[C9H13-2H]+;121.1007:[C9H13]+;123.0804:[C8H10O]+H+;131.0856:[C10H13-2H]+;133.1011:[C10H13]+;135.1169:[C10H16-H]+;159.117:[C12H17-2H]+;161.1318:[C12H17]+;163.1127:[C11H16O-H]+;173.132:[C13H19-2H]+;201.163:[C15H22-H]+;202.1665:[C15H22]+ UHFFFAOYSA ISLOGSAEQNKPGG 710.4086013013883 79.054_193.9;81.0696_323.2;83.0869_323.2;91.0547_734.6;93.0695_323.2;95.0855_293.8;105.0693_470.1;107.086_208.6;109.102_199.8;111.0806_675.8;119.0877_138.1;121.1007_352.6;123.0804_117.5;131.0856_293.8;133.1011_249.8;135.1169_185.1;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 22 59 623 623_CNP0241761 0.8547933506734446 0.6341996070629656 InChI=1S/C15H22O/c1-9(2)12-7-14-10(3)5-13(16)6-11(4)15(14)8-12/h5,11,14-15H,6-8H2,1-4H3 1592.0;1592.0;796.0;696.0;1244.0;1044.0;1044.0;1244.0;1408.0;796.0;1044.0;696.0;796.0;696.0;1244.0;1244.0;843.0;1044.0;743.0;1044.0;1244.0;1044.0;796.0 2 79.0215:C([C])(=[C][C]=O)[C];79.054:C([C])([C])=[C][C][C];81.0696:C([C])([C])=C([C])[C];83.0869:C([C])([C])=C([C])[C];91.0547:[C]([C])=C1[C][C][C][C]1;93.0695:[C]([C])=C1[C][C][C][C]1;95.0855:C([C])([C])=C([C])[C][C];105.0693:C([C])(=[C])[C]1[C][C][C][C]1;107.086:C([C])([C])=C1[C][C][C][C]1;109.102:C([C])([C])=C1[C][C][C][C]1;111.0806:[C]([C])=[C]C([C][C][C])=O;119.0877:[C]([C])=C1[C][C][C]([C]1)[C][C];121.1007:[C]([C])=C1[C][C][C]([C]1)[C][C];123.0804:[C]([C])=[C]C([C][C]([C])[C])=O;131.0856:[C]([C])=C1[C][C](C([C])=[C])[C][C]1;133.1011:[C]([C])=C1[C][C](C([C])=[C])[C][C]1;135.1169:C([C])([C])=C1[C][C][C]([C]1)[C][C];159.117:[C]([C])=C1[C][C](C([C])=[C])[C]([C]1)[C][C];161.1318:[C]([C])=C1[C][C](C([C])=[C])[C]([C]1)[C][C];163.1127:C1([C])=[C]C([C][C]([C])[C]([C])[C]1[C])=O;173.132:[C]([C])=C1[C][C](C([C])=[C])[C]([C]1)[C]([C])[C];201.163:C([C])([C])=C1[C][C]2C([C])=[C][C][C][C]([C])[C]2[C]1;202.1665:C([C])([C])=C1[C][C]2C([C])=[C][C][C][C]([C])[C]2[C]1 218.167065324 CNP0270066 C15H22O 79.0215:[C5H5O-2H]+;79.054:[C6H9-2H]+;81.0696:[C6H10-H]+;83.0869:[C6H10]+H+;91.0547:[C7H9-2H]+;93.0695:[C7H9]+;95.0855:[C7H11]+;105.0693:[C8H10-H]+;107.086:[C8H12-H]+;109.102:[C8H12]+H+;111.0806:[C7H10O]+H+;119.0877:[C9H13-2H]+;121.1007:[C9H13]+;123.0804:[C8H11O]+;131.0856:[C10H13-2H]+;133.1011:[C10H13]+;135.1169:[C10H16-H]+;159.117:[C12H17-2H]+;161.1318:[C12H17]+;163.1127:[C11H16O-H]+;173.132:[C13H19-2H]+;201.163:[C15H22-H]+;202.1665:[C15H22]+ UHFFFAOYSA BVZZQXFBJGQDRK 710.3911974634777 79.0215_146.9;79.054_193.9;81.0696_323.2;83.0869_323.2;91.0547_734.6;93.0695_323.2;95.0855_293.8;105.0693_470.1;107.086_208.6;109.102_199.8;111.0806_675.8;119.0877_138.1;121.1007_352.6;123.0804_117.5;131.0856_293.8;133.1011_249.8;135.1169_185.1;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 23 59 623 623_CNP0270066 0.8284669542254253 0.6337320376915988 InChI=1S/C15H22O/c1-6-15(5)9-7-8-12(4)14(16)13(15)10-11(2)3/h6,8,10,13H,1,7,9H2,2-5H3 1244.0;1244.0;796.0;696.0;1244.0;960.0;1291.0;1455.0;1244.0;1044.0;1244.0;1044.0;348.0;1144.0;1244.0;1244.0;843.0;796.0;743.0;960.0;1244.0;796.0 2 79.0215:[C]([C])=[C][C][C]=O;79.054:[C](=[C])C([C])([C])[C];81.0696:[C](=[C])[C]([C])[C][C];83.0869:[C](=[C])[C]([C])[C][C];93.0695:[C](=[C])C([C])([C][C])[C];95.0855:[C](=[C])[C]([C])[C][C][C];105.0693:[C](=[C])[C]([C])[C][C]=[C][C];107.086:[C](=[C])[C]([C])[C][C]=[C][C];109.102:C([C])([C])=[C][C][C]([C])[C];111.0806:[C]([C][C])=C([C])C([C])=O;119.0877:[C](=[C])C([C])([C])[C][C]=[C][C];121.1007:[C](=[C])[C]([C])[C][C][C]=[C][C];123.0804:C([C])([C])=[C][C]C([C][C])=O;133.1011:[C](=[C])C([C])([C][C][C]=[C][C])[C];135.1169:[C](=[C])C([C])([C])[C][C]=C([C])[C];145.1013:[C](=[C])C1([C])[C][C][C]=C([C])[C][C]1;159.117:[C](=[C])C1([C])[C][C][C]=C([C])[C][C]1[C];161.1318:[C]([C][C][C]([C])[C][C]=C([C])[C])=[C][C];163.1127:[C](=[C])C1([C])[C][C][C]=C([C])C([C]1)=O;173.132:[C](=[C])C([C])([C][C][C]=[C][C])[C][C]=[C][C];201.163:[C](=[C])C1([C])[C][C][C]=C([C])[C][C]1[C]=C([C])[C];202.1665:[C](=[C])C1([C])[C][C][C]=C([C])[C][C]1[C]=C([C])[C] 218.167065324 CNP0189910 C15H22O 79.0215:[C5H5O-2H]+;79.054:[C6H9-2H]+;81.0696:[C6H10-H]+;83.0869:[C6H10]+H+;93.0695:[C7H11-2H]+;95.0855:[C7H11]+;105.0693:[C8H11-2H]+;107.086:[C8H11]+;109.102:[C8H13]+;111.0806:[C7H9O+H]+H+;119.0877:[C9H13-2H]+;121.1007:[C9H14-H]+;123.0804:[C8H11O]+;133.1011:[C10H15-2H]+;135.1169:[C10H16-H]+;145.1013:[C11H15-2H]+;159.117:[C12H16-H]+;161.1318:[C12H19-2H]+;163.1127:[C11H15O]+;173.132:[C13H19-2H]+;201.163:[C15H22-H]+;202.1665:[C15H22]+ UHFFFAOYSA RDFQCGZMVJGWAD 709.8674551559718 79.0215_146.9;79.054_193.9;81.0696_323.2;83.0869_323.2;93.0695_323.2;95.0855_293.8;105.0693_470.1;107.086_208.6;109.102_199.8;111.0806_675.8;119.0877_138.1;121.1007_352.6;123.0804_117.5;133.1011_249.8;135.1169_185.1;145.1013_617.0;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 22 59 623 623_CNP0189910 0.8130591809128546 0.6319881579644858 InChI=1S/C15H22O/c1-14-7-10-2-4-12(14)6-11-3-5-13(11)15(16,8-10)9-14/h2,4,10-13,16H,3,5-9H2,1H3 1492.0;1392.0;1392.0;1492.0;1392.0;1156.0;1392.0;1492.0;1392.0;796.0;1392.0;1056.0;1492.0;360.0;1392.0;460.0;1492.0;1256.0;1156.0;1056.0;1256.0 2 79.054:[C](=[C])[C][C][C][C];81.0696:[C](=[C])[C][C][C][C];83.0869:[C]([C][C]([C])[C])[C];93.0695:[C](=[C])[C]([C])[C]([C])[C];95.0855:[C](=[C])[C]([C])[C]([C])[C];107.086:[C](=[C])[C][C][C]([C])[C][C];109.102:[C](=[C])[C]([C])C([C])([C])[C];111.0806:[C]1[C][C][C]1[C]([C][C])[O];119.0877:[C](=[C][C])[C][C][C]1[C][C][C]1;121.1007:[C](=[C][C])[C][C][C]1[C][C][C]1;123.0804:[C]1[C][C][C]1C([C][C])([C])[O];130.0752:[C]1=[C][C]2[C]C([C])([C][C][C]2)[C]1;131.0856:[C]1=[C][C]2[C]C([C])([C][C][C]2)[C]1;133.1011:[C]1=[C][C]2[C]C([C])([C][C][C]2)[C]1;135.1169:[C]1=[C][C]2[C]C([C])([C][C][C]2)[C]1;145.1013:[C]1=[C][C]2[C]C([C])([C][C][C]2)[C]1[C];161.1318:[C]1=[C][C]([C]C([C])([C])[C]1[C][C][C])[C];163.1127:[C]1=[C][C]2[C]C([C])([C][C]([C]2)[O])[C]1[C];173.132:[C]1=[C][C]2[C]C3([C])[C][C]([C]2)[C][C][C][C]13;201.163:[C]1=[C][C]2[C]C3([C])[C][C]([C]2)[C]4[C][C][C]4[C][C]13;202.1665:[C]1=[C][C]2[C]C3([C])[C][C]([C]2)[C]4[C][C][C]4[C][C]13 218.167065324 CNP0094352 C15H22O 79.054:[C6H8-H]+;81.0696:[C6H8]+H+;83.0869:[C6H10]+H+;93.0695:[C7H10-H]+;95.0855:[C7H10]+H+;107.086:[C8H11]+;109.102:[C8H12]+H+;111.0806:[C7H10O]+H+;119.0877:[C9H12-H]+;121.1007:[C9H12]+H+;123.0804:[C8H12O-H]+;130.0752:[C10H12-2H]+;131.0856:[C10H12-H]+;133.1011:[C10H12]+H+;135.1169:[C10H12+2H]+H+;145.1013:[C11H14-H]+;161.1318:[C12H18-H]+;163.1127:[C11H16O-H]+;173.132:[C13H16]+H+;201.163:[C15H20]+H+;202.1665:[C15H20+H]+H+ UHFFFAOYSA GBAVVUAZBDNEJJ 707.9140688817147 79.054_193.9;81.0696_323.2;83.0869_323.2;93.0695_323.2;95.0855_293.8;107.086_208.6;109.102_199.8;111.0806_675.8;119.0877_138.1;121.1007_352.6;123.0804_117.5;130.0752_135.2;131.0856_293.8;133.1011_249.8;135.1169_185.1;145.1013_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 21 59 623 623_CNP0094352 0.8724796382744866 0.631656778238795 InChI=1S/C15H22O/c1-9(2)12-6-5-10(3)13-8-15(16)11(4)14(13)7-12/h10,12-13H,1,5-8H2,2-4H3 1044.0;1244.0;796.0;696.0;1539.0;1244.0;796.0;1539.0;1244.0;1539.0;1044.0;1244.0;796.0;696.0;1392.0;1244.0;1539.0;843.0;1392.0;743.0;696.0;1244.0;1044.0 2 79.0215:[C]1[C]C([C]=[C]1)=O;79.054:[C]([C])[C]([C])[C]=[C];81.0696:C(=[C])([C])[C]([C])[C];83.0869:C(=[C])([C])[C]([C])[C];91.0547:C1([C])=C([C])[C][C][C]1;93.0695:[C]([C][C][C])[C][C]=[C];95.0855:[C]([C])[C]([C])C(=[C])[C];105.0693:[C]([C])[C]1[C][C]C([C])=[C]1;107.086:[C]([C][C][C])[C]([C])[C]=[C];109.102:[C]([C][C][C])[C]C(=[C])[C];111.0806:[C][C][C]([C])[C][C][C]=O;119.0877:[C]([C])([C])[C]1[C][C]C([C])=[C]1;121.1007:C(=[C])([C])[C]([C])[C][C]=[C][C];123.0804:[C]([C])[C]1[C]C(C([C])=[C]1)=O;133.1011:[C]1[C][C]([C])[C]C([C][C]1)=[C][C];135.1169:[C]1[C][C]([C])[C]C([C][C]1)=[C][C];145.1013:C(=[C])([C])[C][C]C1=C([C])[C][C][C]1;159.117:[C]1[C][C]([C])[C]C([C][C]1[C]=[C])=[C][C];161.1318:[C]1[C][C]([C])[C]C([C][C]1[C]=[C])=[C][C];163.1127:C(=[C])([C])[C][C]C1=C([C])C([C][C]1)=O;173.132:[C]1[C][C]([C])[C]([C])C([C][C]1[C]=[C])=[C][C];201.163:[C]1[C][C]([C])[C]2[C][C]C([C])=C2[C][C]1C(=[C])[C];202.1665:[C]1[C][C]([C])[C]2[C][C]C([C])=C2[C][C]1C(=[C])[C] 218.167065324 CNP0246486 C15H22O 79.0215:[C5H3O]+;79.054:[C6H9-2H]+;81.0696:[C6H10-H]+;83.0869:[C6H10]+H+;91.0547:[C7H8-H]+;93.0695:[C7H11-2H]+;95.0855:[C7H12-H]+;105.0693:[C8H10-H]+;107.086:[C8H13-2H]+;109.102:[C8H14-H]+;111.0806:[C7H11O]+;119.0877:[C9H12-H]+;121.1007:[C9H13]+;123.0804:[C8H10O]+H+;133.1011:[C10H15-2H]+;135.1169:[C10H15]+;145.1013:[C11H14-H]+;159.117:[C12H17-2H]+;161.1318:[C12H17]+;163.1127:[C11H14O]+H+;173.132:[C13H19-2H]+;201.163:[C15H22-H]+;202.1665:[C15H22]+ UHFFFAOYSA CESATEXQMONATC 707.5428777968781 79.0215_146.9;79.054_193.9;81.0696_323.2;83.0869_323.2;91.0547_734.6;93.0695_323.2;95.0855_293.8;105.0693_470.1;107.086_208.6;109.102_199.8;111.0806_675.8;119.0877_138.1;121.1007_352.6;123.0804_117.5;133.1011_249.8;135.1169_185.1;145.1013_617.0;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 23 59 623 623_CNP0246486 0.8455755268757694 0.6308879720065051 InChI=1S/C15H22O/c1-9(2)12-6-5-10(3)13-8-15(16)11(4)7-14(12)13/h7,10,13-14H,5-6,8H2,1-4H3 1592.0;1408.0;796.0;696.0;1539.0;1244.0;1044.0;1539.0;1244.0;1592.0;1044.0;1392.0;796.0;696.0;1392.0;1244.0;1244.0;843.0;1044.0;743.0;1144.0;1244.0;796.0 2 79.0215:C([C])(=[C][C])[C]=O;79.054:C([C])([C])=[C][C][C];81.0696:[C]([C])[C]=C([C])[C];83.0869:[C]([C])[C]=C([C])[C];91.0547:C1([C])=[C][C][C][C][C]1;93.0695:[C]([C][C][C])[C]=[C][C];95.0855:[C]([C][C][C])[C]=[C][C];105.0693:C([C])([C])=[C][C][C]=[C][C];107.086:C([C])([C])=[C][C][C]=[C][C];109.102:[C]([C][C][C])[C]=C([C])[C];111.0806:[C][C][C]([C])[C][C][C]=O;119.0877:[C]1[C][C]([C])[C][C]C1=[C][C];121.1007:[C]1[C][C]([C])[C][C]C1=[C][C];123.0804:C1([C])=[C][C][C]([C]C1=O)[C];133.1011:[C]1[C][C]([C])[C]([C])[C]C1=[C][C];135.1169:[C]1[C][C]([C])[C][C]C1=C([C])[C];145.1013:C([C])([C])=[C][C]1[C]=C([C])[C][C][C]1;159.117:[C]1[C][C]([C])[C][C]([C]=[C][C])C1=[C][C];161.1318:[C]1[C][C]([C])[C][C]([C]=[C][C])C1=[C][C];163.1127:C([C])([C])=[C][C]1[C]=C([C])C([C][C]1)=O;173.132:[C]1[C][C]([C])[C]([C])[C]([C]=[C][C])C1=[C][C];201.163:[C]1[C][C]([C])[C]2[C][C]C([C])=[C][C]2C1=C([C])[C];202.1665:[C]1[C][C]([C])[C]2[C][C]C([C])=[C][C]2C1=C([C])[C] 218.167065324 CNP0204133 C15H22O 79.0215:[C5H5O-2H]+;79.054:[C6H8-H]+;81.0696:[C6H10-H]+;83.0869:[C6H10]+H+;91.0547:[C7H8-H]+;93.0695:[C7H11-2H]+;95.0855:[C7H11]+;105.0693:[C8H11-2H]+;107.086:[C8H11]+;109.102:[C8H14-H]+;111.0806:[C7H11O]+;119.0877:[C9H13-2H]+;121.1007:[C9H13]+;123.0804:[C8H9O+H]+H+;133.1011:[C10H15-2H]+;135.1169:[C10H16-H]+;145.1013:[C11H14-H]+;159.117:[C12H17-2H]+;161.1318:[C12H17]+;163.1127:[C11H14O]+H+;173.132:[C13H19-2H]+;201.163:[C15H22-H]+;202.1665:[C15H22]+ UHFFFAOYSA WCBCKXJLRYPWHZ 706.6817085783996 79.0215_146.9;79.054_193.9;81.0696_323.2;83.0869_323.2;91.0547_734.6;93.0695_323.2;95.0855_293.8;105.0693_470.1;107.086_208.6;109.102_199.8;111.0806_675.8;119.0877_138.1;121.1007_352.6;123.0804_117.5;133.1011_249.8;135.1169_185.1;145.1013_617.0;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 23 59 623 623_CNP0204133 0.8671750342819808 0.6305840420948057 InChI=1S/C15H22O/c1-9(2)12-6-5-11(4)15-13(12)7-10(3)8-14(15)16/h7,11,13,15H,5-6,8H2,1-4H3 1856.0;1592.0;796.0;696.0;1539.0;1244.0;1044.0;1539.0;1244.0;1772.0;1044.0;1044.0;796.0;696.0;1308.0;1244.0;1244.0;843.0;1044.0;743.0;1144.0;1408.0;796.0 2 79.0215:[C]([C])[C]C([C])=O;79.054:C([C])([C])=C([C])[C];81.0696:[C]([C])[C]=C([C])[C];83.0869:[C]([C])[C]=C([C])[C];91.0547:C1([C])=[C][C][C][C][C]1;93.0695:[C]([C][C][C])[C]=[C][C];95.0855:[C]([C][C][C])[C]=[C][C];105.0693:[C]1[C][C]([C])[C][C]([C])[C]1;107.086:C([C])([C])=[C][C][C]=[C][C];109.102:[C]([C][C][C])[C]=C([C])[C];111.0806:[C]([C])[C]C([C][C][C])=O;119.0877:[C]1[C][C]([C])[C][C]C1=[C][C];121.1007:[C]1[C][C]([C])[C][C]C1=[C][C];123.0804:[C]1=[C][C][C]([C][C])C([C]1)=O;133.1011:[C]1[C][C]([C])[C][C]([C])C1=[C][C];135.1169:[C]1[C][C]([C])[C][C]C1=C([C])[C];145.1013:C([C])([C])=[C][C]1[C]=C([C])[C][C][C]1;159.117:[C]1[C][C]([C])[C][C]([C]=[C][C])C1=[C][C];161.1318:[C]1[C][C]([C])[C][C]([C]=[C][C])C1=[C][C];163.1127:C([C])([C])=[C][C]1[C]=C([C])[C]C([C]1)=O;173.132:[C]1[C][C]([C])[C][C]([C]=C([C])[C])C1=[C][C];201.163:[C]1[C][C]([C])[C]2[C]([C]=C([C])[C][C]2)C1=C([C])[C];202.1665:[C]1[C][C]([C])[C]2[C]([C]=C([C])[C][C]2)C1=C([C])[C] 218.167065324 CNP0249573 C15H22O 79.0215:[C5H5O-2H]+;79.054:[C6H9-2H]+;81.0696:[C6H10-H]+;83.0869:[C6H10]+H+;91.0547:[C7H8-H]+;93.0695:[C7H11-2H]+;95.0855:[C7H11]+;105.0693:[C8H11-2H]+;107.086:[C8H11]+;109.102:[C8H14-H]+;111.0806:[C7H10O]+H+;119.0877:[C9H13-2H]+;121.1007:[C9H13]+;123.0804:[C8H9O+H]+H+;133.1011:[C10H14-H]+;135.1169:[C10H16-H]+;145.1013:[C11H14-H]+;159.117:[C12H17-2H]+;161.1318:[C12H17]+;163.1127:[C11H14O]+H+;173.132:[C13H19-2H]+;201.163:[C15H22-H]+;202.1665:[C15H22]+ UHFFFAOYSA ABZDLUFXOKZOMD 706.3412650784153 79.0215_146.9;79.054_193.9;81.0696_323.2;83.0869_323.2;91.0547_734.6;93.0695_323.2;95.0855_293.8;105.0693_470.1;107.086_208.6;109.102_199.8;111.0806_675.8;119.0877_138.1;121.1007_352.6;123.0804_117.5;133.1011_249.8;135.1169_185.1;145.1013_617.0;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 23 59 623 623_CNP0249573 0.8267907543632351 0.628338867933922 InChI=1S/C15H22O/c1-10-8-15-7-6-12(10)9-14(15,3)11(2)4-5-13(15)16/h8,11-12H,4-7,9H2,1-3H3 1492.0;1492.0;1392.0;1392.0;1392.0;1244.0;1392.0;1244.0;1856.0;796.0;1392.0;1392.0;696.0;1392.0;1244.0;1244.0;1044.0;843.0;1144.0;743.0;1392.0;796.0;696.0 2 79.0215:[C]([C])=[C][C][C]=O;79.054:[C]([C])[C][C]=[C][C];81.0696:C([C])(=[C])[C]([C])[C];83.0869:[C]([C])([C])[C]([C])[C];93.0695:C([C])(=[C][C][C])[C][C];95.0855:[C][C][C]([C])C([C])=[C];105.0693:[C]1[C][C][C][C]([C])[C]1[C];107.086:C([C])(=[C][C][C])[C]([C])[C];109.102:C([C])(=[C])[C]([C])[C][C][C];111.0806:[C]([C][C]([C])[C][C])[C]=O;117.0685:[C]1[C][C]2[C][C]([C])[C]1[C]=[C]2;119.0877:[C]1[C][C]2[C][C]([C])[C]1[C]=[C]2;121.1007:[C]1[C][C]2[C][C]([C])[C]1[C]=[C]2;123.0804:[C]([C])[C]([C]=[C][C])C([C])=O;133.1011:[C]1[C][C]2[C][C]([C])[C]1[C]=C2[C];135.1169:[C]1[C][C]2[C][C]([C])[C]1[C]=C2[C];145.1013:[C]1[C][C]2[C]C([C])([C][C])[C]1[C]=[C]2;159.117:[C]1[C][C]2[C]C([C])([C]([C])[C])[C]1[C]=[C]2;161.1318:[C]1[C][C]2[C]C([C])([C][C])[C]1[C]=C2[C];163.1127:[C]1[C][C]2[C][C]([C])C1([C]=C2[C])[C]=O;173.132:[C][C][C]([C])C1([C])[C][C]2[C][C][C]1[C]=[C]2;201.163:[C]1[C][C]([C])C2([C])[C][C]3[C][C]C2([C]=C3[C])[C]1;202.1665:[C]1[C][C]([C])C2([C])[C][C]3[C][C]C2([C]=C3[C])[C]1 218.167065324 CNP0423978 C15H22O 79.0215:[C5H4O-H]+;79.054:[C6H8-H]+;81.0696:[C6H9]+;83.0869:[C6H11]+;93.0695:[C7H9]+;95.0855:[C7H11]+;105.0693:[C8H11-2H]+;107.086:[C8H11]+;109.102:[C8H12]+H+;111.0806:[C7H11O]+;117.0685:[C9H11-2H]+;119.0877:[C9H11]+;121.1007:[C9H11+H]+H+;123.0804:[C8H10O]+H+;133.1011:[C10H14-H]+;135.1169:[C10H14]+H+;145.1013:[C11H15-2H]+;159.117:[C12H17-2H]+;161.1318:[C12H18-H]+;163.1127:[C11H14O]+H+;173.132:[C13H19-2H]+;201.163:[C15H22-H]+;202.1665:[C15H22]+ UHFFFAOYSA BZQBIJBQXLBSQP 703.826359766426 79.0215_146.9;79.054_193.9;81.0696_323.2;83.0869_323.2;93.0695_323.2;95.0855_293.8;105.0693_470.1;107.086_208.6;109.102_199.8;111.0806_675.8;117.0685_258.6;119.0877_138.1;121.1007_352.6;123.0804_117.5;133.1011_249.8;135.1169_185.1;145.1013_617.0;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 23 59 623 623_CNP0423978 0.9036401516439689 0.6267554622934798 InChI=1S/C15H22O/c1-9-12(16)4-5-15-7-11-10(6-14(9,15)3)13(11,2)8-15/h9-11H,4-8H2,1-3H3 1492.0;1392.0;1392.0;1392.0;1244.0;1392.0;1244.0;796.0;1044.0;1144.0;1044.0;1392.0;1244.0;1244.0;1044.0;843.0;1144.0;743.0;1392.0;1244.0;796.0;696.0 2 79.054:[C]1[C][C][C][C]1[C];81.0696:[C]1([C])[C]C1([C])[C];83.0869:[C]([C])[C]([C])[C][C];93.0695:[C]1[C]C1([C])[C][C][C];95.0855:[C]1[C][C]([C])[C][C]1[C];107.086:[C]12[C][C]([C])[C]C2([C])[C]1;109.102:[C]12[C][C]([C])[C]C2([C])[C]1;111.0806:[C]([C])(C([C])=O)[C]([C])[C];117.0685:[C]12[C][C]([C])[C]3[C][C]1[C]2[C]3;119.0877:[C]12[C][C]([C])[C]3[C][C]1[C]2[C]3;121.1007:[C]12[C][C]([C])[C]3[C][C]1[C]2[C]3;123.0804:[C]([C])(C([C])=O)[C]([C])[C][C];131.0856:[C]12[C][C]([C])C3([C])[C][C]1[C]2[C]3;133.1011:[C]12[C][C]([C])[C]3[C][C]1C2([C])[C]3;135.1169:[C]12[C][C]([C])[C]3[C][C]1C2([C])[C]3;145.1013:[C]12[C]C([C])([C])[C]3[C][C]1C2([C])[C]3;159.117:[C]12[C]C([C])([C])C3([C])[C][C]1C2([C])[C]3;161.1318:[C]([C])C12[C][C]3[C]([C][C]1[C])C3([C])[C]2;163.1127:[C]([C][C]=O)[C]([C])[C]C1([C])[C]([C])[C]1;173.132:[C]([C])C12[C][C]3[C]([C]C1([C])[C])C3([C])[C]2;201.163:[C]1[C][C][C]([C])C2([C])[C][C]3[C]4[C]C12[C]C34[C];202.1665:[C]1[C][C][C]([C])C2([C])[C][C]3[C]4[C]C12[C]C34[C] 218.167065324 CNP0177437 C15H22O 79.054:[C6H8-H]+;81.0696:[C6H9]+;83.0869:[C6H10]+H+;93.0695:[C7H9]+;95.0855:[C7H10]+H+;107.086:[C8H11]+;109.102:[C8H11+H]+H+;111.0806:[C7H11O]+;117.0685:[C9H11-2H]+;119.0877:[C9H11]+;121.1007:[C9H11+H]+H+;123.0804:[C8H11O]+;131.0856:[C10H13-2H]+;133.1011:[C10H14-H]+;135.1169:[C10H14]+H+;145.1013:[C11H15-2H]+;159.117:[C12H17-2H]+;161.1318:[C12H18-H]+;163.1127:[C11H15O]+;173.132:[C13H19-2H]+;201.163:[C15H22-H]+;202.1665:[C15H22]+ UHFFFAOYSA IWGZPPJFOPNORI 702.0527266445239 79.054_193.9;81.0696_323.2;83.0869_323.2;93.0695_323.2;95.0855_293.8;107.086_208.6;109.102_199.8;111.0806_675.8;117.0685_258.6;119.0877_138.1;121.1007_352.6;123.0804_117.5;131.0856_293.8;133.1011_249.8;135.1169_185.1;145.1013_617.0;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 22 59 623 623_CNP0177437 0.7394098693552766 0.6249521171563123 InChI=1S/C15H22O/c1-8-10(16)7-11-14(4)6-5-9-12(13(9,2)3)15(8,11)14/h8-9,11-12H,5-7H2,1-4H3 1244.0;796.0;696.0;1492.0;796.0;1244.0;1244.0;1539.0;796.0;1439.0;1392.0;1144.0;1392.0;1244.0;1539.0;843.0;1439.0;743.0;696.0;1244.0;1044.0;1144.0 2 79.054:[C][C][C]1[C][C]1[C];81.0696:[C]1([C])[C]C1([C])[C];83.0869:[C]1([C])[C]C1([C])[C];93.0695:[C]1([C])[C](C1([C])[C])[C];95.0855:[C][C][C]1[C]C1([C])[C];105.0693:[C]1([C])[C][C][C]2[C]([C])[C]12;107.086:[C]1([C])[C][C][C]2[C]([C])[C]12;109.102:[C]([C])[C][C]1[C]C1([C])[C];111.0806:[C]([C])[C]([C])[C][C][C]=O;119.0877:[C]1([C])[C][C][C]2C([C])([C])[C]12;121.1007:[C]1([C])[C][C][C]2C([C])([C])[C]12;123.0804:[C]1([C])C([C][C]2[C]([C])[C]12)=O;131.0856:[C]1[C][C]2[C]([C]2[C])[C]3[C]C13[C];133.1011:[C]1[C][C]2[C]([C]2[C])[C]3[C]C13[C];135.1169:[C]1[C][C]2[C]([C]2[C])[C]3[C]C13[C];145.1013:[C]1[C][C]2[C]([C]2[C])[C]3[C]([C])C13[C];159.117:[C]1[C][C]2[C](C2([C])[C])C3([C])[C]C13[C];161.1318:[C]1[C][C]2[C](C2([C])[C])[C]3[C]([C])C13[C];163.1127:[C]1[C][C][C]C23[C]C([C][C]3C12[C])=O;173.132:[C]1[C][C]2[C](C2([C])[C])C3([C])[C]([C])C13[C];201.163:[C]1[C][C]2[C](C2([C])[C])C34[C]([C])[C][C][C]4C13[C];202.1665:[C]1[C][C]2[C](C2([C])[C])C34[C]([C])[C][C][C]4C13[C] 218.167065324 CNP0411866 C15H22O 79.054:[C6H9-2H]+;81.0696:[C6H10-H]+;83.0869:[C6H10]+H+;93.0695:[C7H10-H]+;95.0855:[C7H12-H]+;105.0693:[C8H10-H]+;107.086:[C8H10]+H+;109.102:[C8H12]+H+;111.0806:[C7H10O]+H+;119.0877:[C9H12-H]+;121.1007:[C9H12]+H+;123.0804:[C8H10O]+H+;131.0856:[C10H13-2H]+;133.1011:[C10H13]+;135.1169:[C10H13+H]+H+;145.1013:[C11H15-2H]+;159.117:[C12H17-2H]+;161.1318:[C12H18-H]+;163.1127:[C11H13O+H]+H+;173.132:[C13H19-2H]+;201.163:[C15H22-H]+;202.1665:[C15H22]+ UHFFFAOYSA DBBKOIZBFAOPQO 700.0327308937142 79.054_193.9;81.0696_323.2;83.0869_323.2;93.0695_323.2;95.0855_293.8;105.0693_470.1;107.086_208.6;109.102_199.8;111.0806_675.8;119.0877_138.1;121.1007_352.6;123.0804_117.5;131.0856_293.8;133.1011_249.8;135.1169_185.1;145.1013_617.0;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 22 59 623 623_CNP0411866 0.7400304260310844 0.6245303801911425 InChI=1S/C15H22O/c1-9-11-8-14(2,3)6-10-7-15(10,4)12(11)5-13(9)16/h5,9-11H,6-8H2,1-4H3 1044.0;1392.0;1392.0;1044.0;1492.0;1244.0;1044.0;1244.0;1539.0;1856.0;796.0;1244.0;796.0;696.0;1244.0;1492.0;843.0;1392.0;743.0;1392.0;1639.0;1539.0;1408.0;1308.0 2 79.0215:[C]1[C]C([C]=[C]1)=O;79.054:[C](=[C])C([C])([C])[C];81.0696:[C]([C])[C]([C])[C]=[C];83.0869:[C][C]C([C])([C])[C];91.0547:[C]1[C]C1([C])C(=[C])[C];93.0695:[C]1([C][C][C])[C][C]1[C];95.0855:[C]1([C][C][C])[C][C]1[C];105.0693:[C]([C])[C][C]C1([C])[C][C]1;107.086:[C]1([C][C]([C])[C])[C][C]1[C];109.102:[C]1([C][C]([C])[C])[C][C]1[C];119.0877:[C]([C])[C]C(=[C])C1([C])[C][C]1;121.1007:[C]([C])[C]C(=[C])C1([C])[C][C]1;123.0804:[C]([C])C([C]=[C][C]([C])[C])=O;130.0752:[C]1([C])[C]C(=[C][C]1)C2([C])[C][C]2;131.0856:[C]1([C])[C]C(=[C][C]1)C2([C])[C][C]2;133.1011:[C]12[C][C]([C])[C][C][C]C2([C])[C]1;135.1169:[C]12[C][C]([C])[C][C][C]C2([C])[C]1;145.1013:[C]12[C][C]([C])[C][C]C(=[C])C2([C])[C]1;159.117:[C]1([C])[C]([C])C(=[C][C]1)C2([C])[C][C]2[C];161.1318:[C]12[C]C([C])([C])[C][C]C(=[C])C2([C])[C]1;163.1127:[C]1([C])[C]([C])C(=[C]C1=O)C2([C])[C][C]2;173.132:[C]12[C]C([C])([C])[C][C]([C])C(=[C])C2([C])[C]1;201.163:[C]1([C])[C]2[C]C([C])([C])[C][C]3[C]C3([C])C2=[C][C]1;202.1665:[C]1([C])[C]2[C]C([C])([C])[C][C]3[C]C3([C])C2=[C][C]1 218.167065324 CNP0310942 C15H22O 79.0215:[C5H3O]+;79.054:[C6H7]+;81.0696:[C6H8]+H+;83.0869:[C6H11]+;91.0547:[C7H8-H]+;93.0695:[C7H11-2H]+;95.0855:[C7H11]+;105.0693:[C8H11-2H]+;107.086:[C8H13-2H]+;109.102:[C8H14-H]+;119.0877:[C9H12-H]+;121.1007:[C9H12]+H+;123.0804:[C8H10O]+H+;130.0752:[C10H12-2H]+;131.0856:[C10H12-H]+;133.1011:[C10H14-H]+;135.1169:[C10H14]+H+;145.1013:[C11H15-2H]+;159.117:[C12H16-H]+;161.1318:[C12H18-H]+;163.1127:[C11H14O]+H+;173.132:[C13H19-2H]+;201.163:[C15H22-H]+;202.1665:[C15H22]+ UHFFFAOYSA NJTKXUKZKQTHNI 699.5603272145491 79.0215_146.9;79.054_193.9;81.0696_323.2;83.0869_323.2;91.0547_734.6;93.0695_323.2;95.0855_293.8;105.0693_470.1;107.086_208.6;109.102_199.8;119.0877_138.1;121.1007_352.6;123.0804_117.5;130.0752_135.2;131.0856_293.8;133.1011_249.8;135.1169_185.1;145.1013_617.0;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 24 59 623 623_CNP0310942 0.8570988641521005 0.6198153051782679 InChI=1S/C15H22O/c1-10(2)12-5-7-15(4)8-6-14(16)11(3)13(15)9-12/h12H,1,5-9H2,2-4H3 1592.0;1244.0;796.0;696.0;1408.0;796.0;1244.0;1244.0;1539.0;796.0;1392.0;1308.0;696.0;1308.0;1244.0;1244.0;843.0;1044.0;743.0;696.0;1244.0;960.0 2 79.0215:C([C])(=[C][C])[C]=O;79.054:[C][C][C]([C])[C]=[C];81.0696:C(=[C])([C])[C]([C])[C];83.0869:C(=[C])([C])[C]([C])[C];93.0695:[C]1[C][C][C][C][C]1[C];95.0855:[C][C][C]([C])C(=[C])[C];105.0693:[C]1[C][C]C([C])=[C][C]1[C];107.086:C(=[C])([C])[C][C][C]=[C][C];109.102:[C]1[C][C][C][C]C1([C])[C];111.0806:[C]([C]C([C][C])=O)[C][C];119.0877:[C]1[C][C][C]C(=[C][C])[C]1[C];121.1007:[C]1[C][C][C]C(=[C][C])[C]1[C];123.0804:[C]1[C]C(C([C])=[C][C]1[C])=O;133.1011:[C]1[C][C][C]C(=[C][C])C1([C])[C];135.1169:[C]1[C][C]([C][C][C]1[C])C(=[C])[C];145.1013:[C]1[C][C]([C]C(=[C][C])[C]1[C])[C]=[C];159.117:[C]1[C][C]([C]C(=[C][C])C1([C])[C])[C]=[C];161.1318:[C]1[C][C]([C]C(=[C][C])[C]1[C])C(=[C])[C];163.1127:[C]1[C][C][C]C2=[C]C([C][C]C12[C])=O;173.132:[C]1[C][C]([C]C(=[C][C])C1([C])[C][C])[C]=[C];201.163:[C]1[C][C]([C]C2=C([C])[C][C][C]C12[C])C(=[C])[C];202.1665:[C]1[C][C]([C]C2=C([C])[C][C][C]C12[C])C(=[C])[C] 218.167065324 CNP0261866 C15H22O 79.0215:[C5H5O-2H]+;79.054:[C6H9-2H]+;81.0696:[C6H10-H]+;83.0869:[C6H10]+H+;93.0695:[C7H10-H]+;95.0855:[C7H12-H]+;105.0693:[C8H10-H]+;107.086:[C8H11]+;109.102:[C8H12]+H+;111.0806:[C7H10O]+H+;119.0877:[C9H13-2H]+;121.1007:[C9H13]+;123.0804:[C8H10O]+H+;133.1011:[C10H15-2H]+;135.1169:[C10H15]+;145.1013:[C11H15-2H]+;159.117:[C12H17-2H]+;161.1318:[C12H18-H]+;163.1127:[C11H14O]+H+;173.132:[C13H19-2H]+;201.163:[C15H22-H]+;202.1665:[C15H22]+ UHFFFAOYSA KUFXJZXMWHNCEH 694.2787916424314 79.0215_146.9;79.054_193.9;81.0696_323.2;83.0869_323.2;93.0695_323.2;95.0855_293.8;105.0693_470.1;107.086_208.6;109.102_199.8;111.0806_675.8;119.0877_138.1;121.1007_352.6;123.0804_117.5;133.1011_249.8;135.1169_185.1;145.1013_617.0;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 22 59 623 623_CNP0261866 0.8971583437821868 0.6197668524823389 InChI=1S/C15H22O/c1-10(2)12-7-8-15(4)13(9-12)11(3)5-6-14(15)16/h12-13H,1,3,5-9H2,2,4H3 1244.0;796.0;696.0;1244.0;796.0;1244.0;1244.0;1539.0;796.0;1392.0;1392.0;696.0;1044.0;1244.0;1244.0;843.0;1044.0;743.0;696.0;1244.0;796.0 2 79.054:[C][C][C]([C])[C]=[C];81.0696:C(=[C])([C])[C]([C])[C];83.0869:C(=[C])([C])[C]([C])[C];93.0695:[C]1[C][C][C][C][C]1[C];95.0855:[C][C][C]([C])C(=[C])[C];105.0693:[C]1[C]C(=[C])[C][C]([C])[C]1;107.086:C(=[C])([C])[C][C][C][C]=[C];109.102:[C][C][C]([C][C])C(=[C])[C];111.0806:[C]([C])C([C]([C])[C][C])=O;119.0877:[C]1[C][C]([C][C][C]1[C])[C]=[C];121.1007:[C]1[C][C]([C][C][C]1[C])[C]=[C];123.0804:[C]1[C]C(=[C])[C][C]([C])C1=O;133.1011:[C]1[C][C][C][C](C(=[C])[C])[C]1[C];135.1169:[C]1[C][C]([C][C][C]1[C])C(=[C])[C];145.1013:[C]1[C][C]([C][C]([C]=[C])[C]1[C])[C]=[C];159.117:[C]1[C][C]([C][C](C(=[C])[C])[C]1[C])[C]=[C];161.1318:[C]1[C][C]([C][C]([C]=[C])[C]1[C])C(=[C])[C];163.1127:[C]1[C]C(=[C])[C]2[C][C][C][C][C]2C1=O;173.132:[C][C]C(=[C])[C]1[C][C]([C][C][C]1[C])[C]=[C];201.163:[C]1[C]C(=[C])[C]2[C][C]([C][C]C2([C])[C]1)C(=[C])[C];202.1665:[C]1[C]C(=[C])[C]2[C][C]([C][C]C2([C])[C]1)C(=[C])[C] 218.167065324 CNP0105050 C15H22O 79.054:[C6H9-2H]+;81.0696:[C6H10-H]+;83.0869:[C6H10]+H+;93.0695:[C7H11-2H]+;95.0855:[C7H12-H]+;105.0693:[C8H10-H]+;107.086:[C8H11]+;109.102:[C8H13]+;111.0806:[C7H11O]+;119.0877:[C9H13-2H]+;121.1007:[C9H13]+;123.0804:[C8H10O]+H+;133.1011:[C10H15-2H]+;135.1169:[C10H16-H]+;145.1013:[C11H15-2H]+;159.117:[C12H17-2H]+;161.1318:[C12H18-H]+;163.1127:[C11H14O]+H+;173.132:[C13H19-2H]+;201.163:[C15H22-H]+;202.1665:[C15H22]+ UHFFFAOYSA JUKLYNAAYSJUIL 694.2245179275031 79.054_193.9;81.0696_323.2;83.0869_323.2;93.0695_323.2;95.0855_293.8;105.0693_470.1;107.086_208.6;109.102_199.8;111.0806_675.8;119.0877_138.1;121.1007_352.6;123.0804_117.5;133.1011_249.8;135.1169_185.1;145.1013_617.0;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 21 59 623 623_CNP0105050 0.7669337513658513 0.6194234675590503 InChI=1S/C15H22O/c1-13(2)9-11(16)7-12-14(3,4)10-5-6-15(12,13)8-10/h7,10H,5-6,8-9H2,1-4H3 1492.0;1392.0;1392.0;1492.0;1392.0;1539.0;1244.0;1408.0;1044.0;1308.0;1392.0;696.0;1392.0;1244.0;1244.0;1044.0;843.0;960.0;743.0;1392.0;796.0;696.0 2 79.054:[C](=[C])C([C])([C])[C];81.0696:[C](=[C])C([C])([C])[C];83.0869:[C]([C])([C])[C]([C])[C];93.0695:[C]([C])C([C])([C])[C]=[C];95.0855:[C]([C])C([C])([C])[C]=[C];105.0693:[C]1[C][C]2[C][C]1[C][C]2[C];107.086:[C]1[C][C]2[C][C]1[C][C]2[C];109.102:[C]([C])([C])C([C])([C])[C]=[C];111.0806:[C]([C]C([C])([C])[C][C])=O;117.0685:[C]1[C][C]2[C][C]1C(=[C])[C]2[C];119.0877:[C]1[C][C]2[C][C]1C(=[C])[C]2[C];121.1007:[C]1[C][C]2[C][C]1[C]C2([C])[C];123.0804:[C]([C])C([C])([C])[C]=[C][C]=O;133.1011:[C]1[C][C]2[C][C]1C(=[C])C2([C])[C];135.1169:[C]1[C][C]2[C][C]1C(=[C])C2([C])[C];145.1013:[C]1[C][C]2[C][C]1C(=[C][C])C2([C])[C];159.117:[C]1[C][C]2[C]C1(C(=[C])C2([C])[C])[C][C];161.1318:[C]1[C][C]2[C]C1(C(=[C])C2([C])[C])[C][C];163.1127:[C]1[C][C]2[C][C]1C(=[C][C]=O)C2([C])[C];173.132:[C]1[C][C]2[C]C1(C(=[C])C2([C])[C])[C]([C])[C];201.163:[C]1[C][C]2[C]C13C(=[C][C][C]C3([C])[C])C2([C])[C];202.1665:[C]1[C][C]2[C]C13C(=[C][C][C]C3([C])[C])C2([C])[C] 218.167065324 CNP0076595 C15H22O 79.054:[C6H8-H]+;81.0696:[C6H8]+H+;83.0869:[C6H10]+H+;93.0695:[C7H10-H]+;95.0855:[C7H10]+H+;105.0693:[C8H10-H]+;107.086:[C8H10]+H+;109.102:[C8H12]+H+;111.0806:[C7H10O]+H+;117.0685:[C9H11-2H]+;119.0877:[C9H11]+;121.1007:[C9H13]+;123.0804:[C8H10O]+H+;133.1011:[C10H14-H]+;135.1169:[C10H14]+H+;145.1013:[C11H14-H]+;159.117:[C12H17-2H]+;161.1318:[C12H17]+;163.1127:[C11H14O]+H+;173.132:[C13H19-2H]+;201.163:[C15H22-H]+;202.1665:[C15H22]+ UHFFFAOYSA LGSKOQUJWNADCQ 693.8398793624061 79.054_193.9;81.0696_323.2;83.0869_323.2;93.0695_323.2;95.0855_293.8;105.0693_470.1;107.086_208.6;109.102_199.8;111.0806_675.8;117.0685_258.6;119.0877_138.1;121.1007_352.6;123.0804_117.5;133.1011_249.8;135.1169_185.1;145.1013_617.0;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 22 59 623 623_CNP0076595 0.919005757810617 0.6192855187178736 InChI=1S/C15H22O/c1-6-15(5)8-7-13(12(4)10-16)9-14(15)11(2)3/h6,10,13-14H,1-2,4,7-9H2,3,5H3 1244.0;796.0;696.0;1244.0;1044.0;1044.0;1244.0;1244.0;796.0;796.0;696.0;696.0;696.0;796.0;1244.0;843.0;796.0;743.0;1044.0;1244.0;796.0 2 79.054:[C][C][C]([C])[C]=[C];81.0696:[C](=[C])[C]([C])[C][C];83.0869:[C](=[C])[C]([C])[C][C];91.0547:[C](=[C])[C]([C])[C][C]=[C];93.0695:[C](=[C])[C]([C])[C][C]=[C];95.0855:[C](=[C])C([C])([C])[C][C];105.0693:[C](=[C])[C]([C])[C]([C])[C]=[C];107.086:[C](=[C])[C]([C])[C]C(=[C])[C];109.102:[C](=[C])[C]([C])[C]C(=[C])[C];111.0806:[C][C][C]([C])C(=[C])[C]=O;119.0877:[C](=[C])C([C])([C][C])[C][C]=[C];121.1007:[C](=[C])C([C])([C])[C]C(=[C])[C];123.0804:[C][C][C]([C][C])C(=[C])[C]=O;133.1011:[C](=[C])C([C])([C][C])[C]([C])[C]=[C];135.1169:[C](=[C])C([C])([C])[C]([C])C(=[C])[C];159.117:[C](=[C])[C]([C])[C]([C][C][C]=[C])C(=[C])[C];161.1318:[C]1[C][C]([C][C](C(=[C])[C])[C]1[C])[C]=[C];163.1127:[C](=[C])[C]1[C][C][C]([C][C]1)C(=[C])[C]=O;173.132:[C](=[C])C1([C])[C][C][C]([C][C]1[C]=[C])[C]=[C];201.163:[C](=[C])C1([C])[C][C][C]([C][C]1C(=[C])[C])C(=[C])[C];202.1665:[C](=[C])C1([C])[C][C][C]([C][C]1C(=[C])[C])C(=[C])[C] 218.167065324 CNP0277320 C15H22O 79.054:[C6H9-2H]+;81.0696:[C6H10-H]+;83.0869:[C6H10]+H+;91.0547:[C7H9-2H]+;93.0695:[C7H9]+;95.0855:[C7H11]+;105.0693:[C8H11-2H]+;107.086:[C8H12-H]+;109.102:[C8H12]+H+;111.0806:[C7H10O]+H+;119.0877:[C9H13-2H]+;121.1007:[C9H14-H]+;123.0804:[C8H11O]+;133.1011:[C10H15-2H]+;135.1169:[C10H16-H]+;159.117:[C12H17-2H]+;161.1318:[C12H18-H]+;163.1127:[C11H14O]+H+;173.132:[C13H18-H]+;201.163:[C15H22-H]+;202.1665:[C15H22]+ UHFFFAOYSA DJZHNAGRSWMVPA 693.6853575976796 79.054_193.9;81.0696_323.2;83.0869_323.2;91.0547_734.6;93.0695_323.2;95.0855_293.8;105.0693_470.1;107.086_208.6;109.102_199.8;111.0806_675.8;119.0877_138.1;121.1007_352.6;123.0804_117.5;133.1011_249.8;135.1169_185.1;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 21 59 623 623_CNP0277320 0.7767365909156201 0.6190576915365249 InChI=1S/C15H22O/c1-14(2,3)12-7-11(10-16)8-13(9-12)15(4,5)6/h7-10H,1-6H3 1572.0;1672.0;1324.0;1224.0;1291.0;1672.0;1224.0;1091.0;1772.0;1572.0;1672.0;1672.0;448.0;1772.0;796.0;1672.0;843.0;1572.0;743.0;1224.0;896.0;796.0;696.0;896.0 2 79.0215:[c]([c][c][c])[C]=O;79.054:c([c])([c])[C]([C])[C];81.0696:[c]([c])C([C])([C])[C];83.0869:[c]([c])C([C])([C])[C];93.0695:[c][c][c]C([C])([C])[C];95.0855:c([c])([c])C([C])([C])[C];105.0693:[c]([c])[c][c]C([C])([C])[C];107.086:[c]([c])[c][c]C([C])([C])[C];109.102:[c]([c])[c][c]C([C])([C])[C];111.0806:[c]([c][c][C]([C])[C])[C]=O;119.0877:[c]([c])[c]c([c])C([C])([C])[C];121.1007:[c]([c])[c]c([c])C([C])([C])[C];123.0804:[c]([c][c]C([C])([C])[C])[C]=O;130.0752:[c]1[c][c][c]c([c]1)C([C])([C])[C];131.0856:[c]1[c][c][c]c([c]1)C([C])([C])[C];133.1011:[c]1[c][c][c]c([c]1)C([C])([C])[C];135.1169:[c]1[c][c][c]c([c]1)C([C])([C])[C];143.0856:c1([c][c][c]c([c]1)C([C])([C])[C])[C];145.1013:c1([c][c][c]c([c]1)C([C])([C])[C])[C];161.1318:c([c])([c]c([c])C([C])([C])[C])[C]([C])[C];163.1127:c1([c][c][c]c([c]1)C([C])([C])[C])[C]=O;173.132:[c]1[c]c([c]c([c]1)C([C])([C])[C])[C]([C])[C];201.163:c1([c]c([c]c([c]1)C([C])([C])[C])C([C])([C])[C])[C];202.1665:c1([c]c([c]c([c]1)C([C])([C])[C])C([C])([C])[C])[C] 218.167065324 CNP0305340 C15H22O 79.0215:[C5H3O]+;79.054:[C6H8-H]+;81.0696:[C6H10-H]+;83.0869:[C6H10]+H+;93.0695:[C7H10-H]+;95.0855:[C7H11]+;105.0693:[C8H11-2H]+;107.086:[C8H11]+;109.102:[C8H11+H]+H+;111.0806:[C7H8O+2H]+H+;119.0877:[C9H12-H]+;121.1007:[C9H12]+H+;123.0804:[C8H11O]+;130.0752:[C10H12-2H]+;131.0856:[C10H12-H]+;133.1011:[C10H12]+H+;135.1169:[C10H12+2H]+H+;143.0856:[C11H13-2H]+;145.1013:[C11H13]+;161.1318:[C12H18-H]+;163.1127:[C11H13O+H]+H+;173.132:[C13H18-H]+;201.163:[C15H22-H]+;202.1665:[C15H22]+ UHFFFAOYSA BRUITYMDHWNCIG 693.4301596720256 79.0215_146.9;79.054_193.9;81.0696_323.2;83.0869_323.2;93.0695_323.2;95.0855_293.8;105.0693_470.1;107.086_208.6;109.102_199.8;111.0806_675.8;119.0877_138.1;121.1007_352.6;123.0804_117.5;130.0752_135.2;131.0856_293.8;133.1011_249.8;135.1169_185.1;143.0856_126.3;145.1013_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 24 59 623 623_CNP0305340 0.7192960337196941 0.6179822233218425 InChI=1S/C15H22O/c1-9(2)5-11(16)8-14(3)10-6-12-13(7-10)15(12,14)4/h5,10,12-13H,6-8H2,1-4H3 1044.0;1044.0;1144.0;796.0;696.0;1291.0;1455.0;796.0;1355.0;696.0;896.0;348.0;1144.0;796.0;348.0;843.0;743.0;796.0;348.0 2 79.054:[C]1[C][C]2[C]([C]1)[C]2;81.0696:[C]1([C])[C]([C])[C]1[C];83.0869:[C]1([C])[C]([C])[C]1[C];93.0695:[C]1[C][C]2[C]([C]1)[C]2[C];95.0855:[C]1[C][C]2[C]([C]1)[C]2[C];105.0693:[C]12[C][C]3[C]([C]1)C3([C])[C]2;107.086:[C]12[C][C]3[C]([C]1)C3([C])[C]2;109.102:[C]12[C][C]3[C]([C]1)C3([C])[C]2;111.0806:[C]([C])=[C]C([C][C][C])=O;119.0877:[C]12[C][C]3[C]([C]1)C3([C])[C]2[C];121.1007:[C]12[C][C]3[C]([C]1)C3([C])[C]2[C];123.0804:C([C])([C])=[C]C([C][C][C])=O;135.1169:[C]12[C][C]3[C]([C]1)C3([C])C2([C])[C];145.1013:[C]12[C][C]3[C]([C]1)C3([C])C2([C])[C][C];159.117:[C]12[C][C]3[C]([C]1)C3([C])C2([C])[C][C][C];161.1318:[C]12[C][C]3[C]([C]1)C3([C])C2([C])[C][C][C];163.1127:[C]12[C][C]3[C]([C]1)C3([C])C2([C])[C][C]=O;201.163:C([C])([C])=[C][C][C]C1([C])[C]2[C][C]3[C]([C]2)C31[C];202.1665:C([C])([C])=[C][C][C]C1([C])[C]2[C][C]3[C]([C]2)C31[C] 218.167065324 CNP0266420 C15H22O 79.054:[C6H7]+;81.0696:[C6H9]+;83.0869:[C6H9+H]+H+;93.0695:[C7H10-H]+;95.0855:[C7H10]+H+;105.0693:[C8H10-H]+;107.086:[C8H10]+H+;109.102:[C8H10+2H]+H+;111.0806:[C7H9O+H]+H+;119.0877:[C9H12-H]+;121.1007:[C9H13]+;123.0804:[C8H12O-H]+;135.1169:[C10H15]+;145.1013:[C11H15-2H]+;159.117:[C12H16-H]+;161.1318:[C12H16]+H+;163.1127:[C11H15O]+;201.163:[C15H22-H]+;202.1665:[C15H22]+ UHFFFAOYSA IFTSMWIUBFZANQ 692.2254866568525 79.054_193.9;81.0696_323.2;83.0869_323.2;93.0695_323.2;95.0855_293.8;105.0693_470.1;107.086_208.6;109.102_199.8;111.0806_675.8;119.0877_138.1;121.1007_352.6;123.0804_117.5;135.1169_185.1;145.1013_617.0;159.117_617.0;161.1318_132.2;163.1127_167.5;201.163_999.0;202.1665_211.6 19 59 623 623_CNP0266420 0.86949914654114 0.6147782747122709 InChI=1S/C15H22O/c1-10(9-16)5-4-6-14(2)11-7-12-13(8-11)15(12,14)3/h5,9,11-13H,4,6-8H2,1-3H3 1044.0;1044.0;1144.0;796.0;696.0;1160.0;796.0;712.0;696.0;896.0;1144.0;1492.0;796.0;796.0;348.0;843.0;743.0;796.0;796.0;348.0 2 79.054:[C]1[C][C]2[C]([C]1)[C]2;81.0696:[C]1([C])[C]([C])[C]1[C];83.0869:[C]1([C])[C]([C])[C]1[C];93.0695:[C]1[C][C]2[C]([C]1)[C]2[C];95.0855:[C]1[C][C]2[C]([C]1)[C]2[C];105.0693:[C]12[C][C]3[C]([C]1)C3([C])[C]2;107.086:[C]12[C][C]3[C]([C]1)C3([C])[C]2;109.102:[C]12[C][C]3[C]([C]1)C3([C])[C]2;111.0806:[C]([C][C][C][C])=[C][C]=O;119.0877:[C]12[C][C]3[C]([C]1)C3([C])[C]2[C];121.1007:[C]12[C][C]3[C]([C]1)C3([C])[C]2[C];123.0804:[C]([C][C][C][C])=C([C])[C]=O;133.1011:[C]([C])[C]1[C]2[C][C]3[C]([C]2)C31[C];135.1169:[C]12[C][C]3[C]([C]1)C3([C])C2([C])[C];145.1013:[C][C][C][C]1[C]2[C][C]3[C]([C]2)C31[C];161.1318:[C][C][C]C1([C])[C]2[C][C]3[C]([C]2)C31[C];163.1127:[C]([C][C]C([C])([C])[C][C])=C([C])[C]=O;173.132:[C]([C][C]C1([C])[C]2[C][C]3[C]([C]2)C31[C])=[C];201.163:[C]([C][C]C1([C])[C]2[C][C]3[C]([C]2)C31[C])=C([C])[C];202.1665:[C]([C][C]C1([C])[C]2[C][C]3[C]([C]2)C31[C])=C([C])[C] 218.167065324 CNP0223595 C15H22O 79.054:[C6H7]+;81.0696:[C6H9]+;83.0869:[C6H9+H]+H+;93.0695:[C7H10-H]+;95.0855:[C7H10]+H+;105.0693:[C8H10-H]+;107.086:[C8H10]+H+;109.102:[C8H10+2H]+H+;111.0806:[C7H9O+H]+H+;119.0877:[C9H12-H]+;121.1007:[C9H13]+;123.0804:[C8H12O-H]+;133.1011:[C10H14-H]+;135.1169:[C10H15]+;145.1013:[C11H15-2H]+;161.1318:[C12H18-H]+;163.1127:[C11H16O-H]+;173.132:[C13H18-H]+;201.163:[C15H22-H]+;202.1665:[C15H22]+ UHFFFAOYSA SHEUEEZGXLCROM 688.6366214730571 79.054_193.9;81.0696_323.2;83.0869_323.2;93.0695_323.2;95.0855_293.8;105.0693_470.1;107.086_208.6;109.102_199.8;111.0806_675.8;119.0877_138.1;121.1007_352.6;123.0804_117.5;133.1011_249.8;135.1169_185.1;145.1013_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 20 59 623 623_CNP0223595 0.8482094425745752 0.6136801911206237 InChI=1S/C15H22O/c1-10(2)12-5-6-13-8-14(16)7-11(3)15(13,4)9-12/h8,11H,5-7,9H2,1-4H3 1592.0;1244.0;796.0;696.0;1772.0;1408.0;796.0;1244.0;1408.0;1044.0;1044.0;1144.0;796.0;1308.0;1244.0;1408.0;843.0;1308.0;743.0;696.0;1244.0;1044.0;960.0 2 79.0215:[C]([C])[C]=[C][C]=O;79.054:[C][C]C([C])=[C][C];81.0696:C([C])([C])=C([C])[C];83.0869:C([C])([C])=C([C])[C];91.0547:[C]1[C][C][C][C]([C])[C]1;93.0695:[C]([C][C]=C([C])[C])[C];95.0855:[C][C]C([C])=C([C])[C];105.0693:[C]1[C][C][C][C]([C])C1=[C];107.086:[C]([C][C]=C([C])[C])[C]=[C];109.102:[C]([C][C]=C([C])[C])[C]=[C];111.0806:[C]([C])([C]C([C])=O)[C][C];119.0877:[C]1[C]C([C][C]([C])[C]1)=[C][C];121.1007:[C]1[C]C([C][C]([C])[C]1)=[C][C];123.0804:[C]1([C])[C]C([C]=[C][C]1[C])=O;131.0856:[C]1[C]C([C][C]([C])C1=[C])=[C][C];133.1011:[C]1[C]C([C][C]([C])C1=[C])=[C][C];135.1169:[C]1[C]C([C][C]([C])[C]1)=C([C])[C];159.117:[C]1[C]C([C]C([C])([C][C])C1=[C])=[C][C];161.1318:[C]1[C]C([C]C([C])([C][C])C1=[C])=[C][C];163.1127:[C]([C])C1=[C]C([C][C]([C])C1([C])[C])=O;173.132:[C]1[C]C([C]C([C])([C]([C])[C])C1=[C])=[C][C];201.163:[C]1[C]C([C]C2([C])[C]([C])[C][C][C]=C12)=C([C])[C];202.1665:[C]1[C]C([C]C2([C])[C]([C])[C][C][C]=C12)=C([C])[C] 218.167065324 CNP0200329 C15H22O 79.0215:[C5H5O-2H]+;79.054:[C6H9-2H]+;81.0696:[C6H10-H]+;83.0869:[C6H10]+H+;91.0547:[C7H9-2H]+;93.0695:[C7H10-H]+;95.0855:[C7H12-H]+;105.0693:[C8H10-H]+;107.086:[C8H11]+;109.102:[C8H11+H]+H+;111.0806:[C7H10O]+H+;119.0877:[C9H12-H]+;121.1007:[C9H12]+H+;123.0804:[C8H10O]+H+;131.0856:[C10H13-2H]+;133.1011:[C10H13]+;135.1169:[C10H15]+;159.117:[C12H17-2H]+;161.1318:[C12H17]+;163.1127:[C11H16O-H]+;173.132:[C13H19-2H]+;201.163:[C15H22-H]+;202.1665:[C15H22]+ UHFFFAOYSA NIIPDXITZPFFTE 687.4066161105533 79.0215_146.9;79.054_193.9;81.0696_323.2;83.0869_323.2;91.0547_734.6;93.0695_323.2;95.0855_293.8;105.0693_470.1;107.086_208.6;109.102_199.8;111.0806_675.8;119.0877_138.1;121.1007_352.6;123.0804_117.5;131.0856_293.8;133.1011_249.8;135.1169_185.1;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 23 59 623 623_CNP0200329 0.884733276028243 0.6135381444957849 InChI=1S/C15H22O/c1-11-5-8-13(2)9-12(11)15(10-16)7-4-6-14(13,15)3/h10,12H,1,4-9H2,2-3H3 1492.0;1244.0;1044.0;1144.0;1244.0;1044.0;1144.0;1244.0;1244.0;796.0;1044.0;696.0;796.0;696.0;796.0;843.0;1492.0;743.0;1392.0;1244.0;1044.0 2 79.0215:[C](=[C])[C][C][C]=O;79.054:[C]1[C][C][C][C]1[C];81.0696:[C]1[C][C][C][C]1[C];83.0869:[C]1[C][C][C][C]1[C];91.0547:[C]1[C]C(=[C])[C][C][C]1;93.0695:[C]1[C]C(=[C])[C][C][C]1;95.0855:[C]1[C]C(=[C])[C][C][C]1;107.086:[C]1[C]C(=[C])[C][C][C]1[C];109.102:[C]1[C]C(=[C])[C][C][C]1[C];111.0806:[C]1[C][C][C]([C]=O)[C]1[C];121.1007:[C]([C][C]=[C])[C]([C])[C]([C])[C];123.0804:[C]([C])[C]([C]=O)[C]C(=[C])[C];133.1011:[C]1[C][C][C]2[C][C][C]([C])C12[C];135.1169:[C]1[C][C][C]2[C][C][C]([C])C12[C];145.1013:[C]1[C]C(=[C])[C]2[C]C1([C])[C]([C])[C]2;159.117:[C]1[C]C(=[C])[C]2[C]C1([C])C([C])([C])[C]2;161.1318:[C]1[C]C(=[C])[C]2[C]C1([C])C([C])([C])[C]2;163.1127:[C]1[C][C]C2([C]=O)[C][C][C]([C])C12[C];173.132:[C]1[C][C][C]2[C]3[C][C]([C][C]C3=[C])C12[C];201.163:[C]1[C][C]C2([C])[C]3[C]C([C])([C][C]C3=[C])C12[C];202.1665:[C]1[C][C]C2([C])[C]3[C]C([C])([C][C]C3=[C])C12[C] 218.167065324 CNP0196304 C15H22O 79.0215:[C5H4O-H]+;79.054:[C6H9-2H]+;81.0696:[C6H9]+;83.0869:[C6H9+H]+H+;91.0547:[C7H9-2H]+;93.0695:[C7H9]+;95.0855:[C7H9+H]+H+;107.086:[C8H12-H]+;109.102:[C8H12]+H+;111.0806:[C7H10O]+H+;121.1007:[C9H14-H]+;123.0804:[C8H10O]+H+;133.1011:[C10H15-2H]+;135.1169:[C10H15]+;145.1013:[C11H15-2H]+;159.117:[C12H17-2H]+;161.1318:[C12H17]+;163.1127:[C11H16O-H]+;173.132:[C13H18-H]+;201.163:[C15H22-H]+;202.1665:[C15H22]+ UHFFFAOYSA WQOYFPJIOSPRJD 687.2475042618686 79.0215_146.9;79.054_193.9;81.0696_323.2;83.0869_323.2;91.0547_734.6;93.0695_323.2;95.0855_293.8;107.086_208.6;109.102_199.8;111.0806_675.8;121.1007_352.6;123.0804_117.5;133.1011_249.8;135.1169_185.1;145.1013_617.0;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 21 59 623 623_CNP0196304 0.7663674071075623 0.6116330653093512 InChI=1S/C15H22O/c1-7-15(6)9-14(16)12(10(2)3)8-13(15)11(4)5/h7,13H,1,4,8-9H2,2-3,5-6H3 1244.0;1244.0;1044.0;1144.0;1244.0;1044.0;1044.0;1244.0;1244.0;796.0;1044.0;696.0;696.0;696.0;1244.0;1244.0;843.0;796.0;743.0;1044.0;1244.0;796.0 2 79.0215:[C]([C])=[C]C([C])=O;79.054:C([C])([C])=[C][C][C];81.0696:C([C])([C])=[C][C][C];83.0869:C([C])([C])=[C][C][C];91.0547:[C](=[C])[C]([C])[C][C]=[C];93.0695:[C](=[C])[C]([C])[C][C]=[C];95.0855:[C](=[C])C([C])([C])[C][C];105.0693:[C]([C])=[C][C][C]C(=[C])[C];107.086:[C](=[C])[C]([C])[C]C(=[C])[C];109.102:[C](=[C])[C]([C])[C]C(=[C])[C];111.0806:C([C])([C])=C([C])C([C])=O;119.0877:[C](=[C])C([C])([C])[C]([C])[C]=[C];121.1007:[C](=[C])[C]([C])[C]([C])C(=[C])[C];123.0804:C([C])([C])=C([C][C])C([C])=O;133.1011:[C](=[C])[C]([C])[C][C][C]=C([C])[C];135.1169:[C](=[C])C([C])([C])[C]([C])C(=[C])[C];159.117:[C](=[C])[C]([C])[C]([C][C]=[C][C])C(=[C])[C];161.1318:[C](=[C])[C]([C])[C]([C][C]=[C][C])C(=[C])[C];163.1127:[C](=[C])C1([C])[C]C(C([C][C]1)=[C][C])=O;173.132:[C](=[C])C([C])([C])[C]([C][C]=[C][C])C(=[C])[C];201.163:[C](=[C])C1([C])[C][C]C([C][C]1C(=[C])[C])=C([C])[C];202.1665:[C](=[C])C1([C])[C][C]C([C][C]1C(=[C])[C])=C([C])[C] 218.167065324 CNP0269486 C15H22O 79.0215:[C5H5O-2H]+;79.054:[C6H9-2H]+;81.0696:[C6H9]+;83.0869:[C6H9+H]+H+;91.0547:[C7H9-2H]+;93.0695:[C7H9]+;95.0855:[C7H11]+;105.0693:[C8H11-2H]+;107.086:[C8H12-H]+;109.102:[C8H12]+H+;111.0806:[C7H10O]+H+;119.0877:[C9H13-2H]+;121.1007:[C9H14-H]+;123.0804:[C8H11O]+;133.1011:[C10H15-2H]+;135.1169:[C10H16-H]+;159.117:[C12H17-2H]+;161.1318:[C12H17]+;163.1127:[C11H14O]+H+;173.132:[C13H19-2H]+;201.163:[C15H22-H]+;202.1665:[C15H22]+ UHFFFAOYSA ABLPGPHZENVRRH 685.1135523176521 79.0215_146.9;79.054_193.9;81.0696_323.2;83.0869_323.2;91.0547_734.6;93.0695_323.2;95.0855_293.8;105.0693_470.1;107.086_208.6;109.102_199.8;111.0806_675.8;119.0877_138.1;121.1007_352.6;123.0804_117.5;133.1011_249.8;135.1169_185.1;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 22 59 623 623_CNP0269486 0.8001070603128818 0.6113975105331508 InChI=1S/C15H22O/c1-10(2)12-8-13-11(3)6-5-7-15(13,4)14(16)9-12/h6,12-13H,1,5,7-9H2,2-4H3 1244.0;1539.0;796.0;696.0;1244.0;1044.0;1044.0;1244.0;1244.0;796.0;1044.0;696.0;696.0;696.0;1244.0;1539.0;843.0;796.0;743.0;1044.0;1244.0;1044.0 2 79.0215:[C](=[C])[C][C][C]=O;79.054:C(=[C])([C])[C][C][C];81.0696:C(=[C])([C])[C]([C])[C];83.0869:C(=[C])([C])[C]([C])[C];91.0547:[C]=1[C][C][C]([C])[C][C]1;93.0695:[C]=1[C][C][C]([C])[C][C]1;95.0855:[C]([C][C][C][C])=[C][C];105.0693:[C]=1[C][C][C]([C])[C]([C])[C]1;107.086:[C]=1[C][C][C]([C])[C]C1[C];109.102:[C]=1[C][C][C]([C])[C]C1[C];111.0806:C(=[C])([C])[C]([C])[C][C]=O;119.0877:[C]=1[C][C]C([C])([C]C1[C])[C];121.1007:[C]=1[C][C][C]([C])[C]([C])C1[C];123.0804:[C]1[C][C]C([C])([C])C([C]1)=O;133.1011:[C]=1[C][C][C]([C])[C]([C][C])C1[C];135.1169:[C]([C])=C([C])[C][C][C]C(=[C])[C];159.117:[C]=1[C][C][C]([C])[C]([C][C][C]=[C])C1[C];161.1318:[C]=1[C][C][C]([C])[C]([C][C][C]=[C])C1[C];163.1127:[C]=1[C][C]C2([C])[C]([C][C][C]C2=O)[C]1;173.132:[C]=1[C][C][C]([C])[C]([C][C]([C])[C]=[C])C1[C];201.163:[C]=1[C][C]C2([C])[C]([C][C]([C][C]2)C(=[C])[C])C1[C];202.1665:[C]=1[C][C]C2([C])[C]([C][C]([C][C]2)C(=[C])[C])C1[C] 218.167065324 CNP0383710 C15H22O 79.0215:[C5H5O-2H]+;79.054:[C6H8-H]+;81.0696:[C6H10-H]+;83.0869:[C6H10]+H+;91.0547:[C7H9-2H]+;93.0695:[C7H9]+;95.0855:[C7H11]+;105.0693:[C8H11-2H]+;107.086:[C8H12-H]+;109.102:[C8H12]+H+;111.0806:[C7H10O]+H+;119.0877:[C9H12-H]+;121.1007:[C9H14-H]+;123.0804:[C8H11O]+;133.1011:[C10H15-2H]+;135.1169:[C10H15]+;159.117:[C12H17-2H]+;161.1318:[C12H17]+;163.1127:[C11H14O]+H+;173.132:[C13H19-2H]+;201.163:[C15H22-H]+;202.1665:[C15H22]+ UHFFFAOYSA NCURUZQWQGIRTM 684.8496984179183 79.0215_146.9;79.054_193.9;81.0696_323.2;83.0869_323.2;91.0547_734.6;93.0695_323.2;95.0855_293.8;105.0693_470.1;107.086_208.6;109.102_199.8;111.0806_675.8;119.0877_138.1;121.1007_352.6;123.0804_117.5;133.1011_249.8;135.1169_185.1;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 22 59 623 623_CNP0383710 0.8627669123776538 0.6112136773758134 InChI=1S/C15H22O/c1-13(2)7-5-6-11-14(3,4)10-8-12(16)15(11,13)9-10/h6,10H,5,7-9H2,1-4H3 1492.0;1392.0;960.0;1492.0;1392.0;1539.0;1244.0;1044.0;1392.0;1392.0;696.0;1392.0;1244.0;1903.0;1703.0;843.0;1392.0;743.0;1392.0;1639.0;1539.0;1439.0;1492.0 2 79.054:[C](=[C])C([C])([C])[C];81.0696:[C](=[C])C([C])([C])[C];83.0869:[C][C][C][C]([C])[C];93.0695:[C]([C])C([C])([C])[C]=[C];95.0855:[C]([C])C([C])([C])[C]=[C];107.086:[C]([C])C([C])([C])[C][C]=[C];109.102:[C]([C])([C])C([C])([C])[C]=[C];111.0806:[C]([C])C([C])([C])[C][C]=O;117.0685:[C]12[C][C][C]([C]1)[C]C2([C])[C];119.0877:[C]12[C][C][C]([C]1)[C]C2([C])[C];121.1007:[C]([C])C([C])([C])[C]([C])[C]=[C];123.0804:[C]([C][C]=O)C([C])([C])[C]=[C];130.0752:[C]12[C][C][C]([C]1)C(=[C])C2([C])[C];131.0856:[C]12[C][C][C]([C]1)C(=[C])C2([C])[C];133.1011:[C]12[C][C][C]([C]1)C(=[C])C2([C])[C];135.1169:[C]([C][C])=[C]C([C])([C])[C]([C])[C];145.1013:[C]([C])=C1C([C])([C])[C]2[C][C][C]1[C]2;159.117:[C]=1[C][C][C]([C])[C]2[C][C]C([C])([C])C12;161.1318:[C]=1[C][C][C]([C])[C]2[C][C]C([C])([C])C12;163.1127:[C]([C])=C1C([C])([C])[C]2[C]C([C]1[C]2)=O;173.132:[C]=1[C][C][C]([C])[C]2[C][C]([C])C([C])([C])C12;201.163:[C]=1[C][C]C([C])([C])C23[C][C]([C][C]2)C([C])([C])C13;202.1665:[C]=1[C][C]C([C])([C])C23[C][C]([C][C]2)C([C])([C])C13 218.167065324 CNP0076008 C15H22O 79.054:[C6H8-H]+;81.0696:[C6H8]+H+;83.0869:[C6H11]+;93.0695:[C7H10-H]+;95.0855:[C7H10]+H+;107.086:[C8H11]+;109.102:[C8H12]+H+;111.0806:[C7H10O]+H+;117.0685:[C9H11-2H]+;119.0877:[C9H11]+;121.1007:[C9H13]+;123.0804:[C8H10O]+H+;130.0752:[C10H12-2H]+;131.0856:[C10H12-H]+;133.1011:[C10H12]+H+;135.1169:[C10H16-H]+;145.1013:[C11H14-H]+;159.117:[C12H17-2H]+;161.1318:[C12H17]+;163.1127:[C11H14O]+H+;173.132:[C13H19-2H]+;201.163:[C15H22-H]+;202.1665:[C15H22]+ UHFFFAOYSA HJIXDFZKWWWXSC 684.6437798785183 79.054_193.9;81.0696_323.2;83.0869_323.2;93.0695_323.2;95.0855_293.8;107.086_208.6;109.102_199.8;111.0806_675.8;117.0685_258.6;119.0877_138.1;121.1007_352.6;123.0804_117.5;130.0752_135.2;131.0856_293.8;133.1011_249.8;135.1169_185.1;145.1013_617.0;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 23 59 623 623_CNP0076008 0.8565601004684408 0.6110194757390882 InChI=1S/C15H22O/c1-10(2)12-8-13-11(3)6-5-7-15(13,4)9-14(12)16/h12-13H,1,3,5-9H2,2,4H3 1244.0;1492.0;1044.0;1144.0;1244.0;1044.0;1044.0;1244.0;1244.0;796.0;1044.0;696.0;696.0;696.0;1244.0;1244.0;843.0;796.0;743.0;1044.0;1244.0;796.0 2 79.0215:[C](=[C])[C]C([C])=O;79.054:[C](=[C])[C][C]([C])[C];81.0696:[C]([C])C(=[C])[C][C];83.0869:[C]([C])C(=[C])[C][C];91.0547:[C]1[C][C][C][C]C1=[C];93.0695:[C]1[C][C][C][C]C1=[C];95.0855:[C]([C][C][C][C])[C]=[C];105.0693:[C]1[C][C][C][C]([C])C1=[C];107.086:[C]1[C][C][C]([C])[C]C1=[C];109.102:[C]1[C][C][C]([C])[C]C1=[C];111.0806:C(=[C])([C])[C]([C])C([C])=O;119.0877:[C]1[C][C][C]([C])[C]([C])C1=[C];121.1007:[C]1[C][C][C]([C])[C]([C])C1=[C];123.0804:[C]1[C][C]C([C])([C])[C]C1=O;133.1011:[C]1[C][C][C]([C])[C]([C][C])C1=[C];135.1169:[C]1[C][C]C([C])([C])[C]([C])C1=[C];159.117:[C]1[C][C][C]([C])[C]([C][C][C]=[C])C1=[C];161.1318:[C]1[C][C][C]([C])[C]([C][C][C]=[C])C1=[C];163.1127:[C]1[C][C][C]2[C]C([C][C][C]2C1=[C])=O;173.132:[C]1[C][C]C([C])([C])[C]([C][C][C]=[C])C1=[C];201.163:[C]1[C][C]C2([C])[C][C][C]([C][C]2C1=[C])C(=[C])[C];202.1665:[C]1[C][C]C2([C])[C][C][C]([C][C]2C1=[C])C(=[C])[C] 218.167065324 CNP0204746 C15H22O 79.0215:[C5H5O-2H]+;79.054:[C6H8-H]+;81.0696:[C6H9]+;83.0869:[C6H9+H]+H+;91.0547:[C7H9-2H]+;93.0695:[C7H9]+;95.0855:[C7H11]+;105.0693:[C8H11-2H]+;107.086:[C8H12-H]+;109.102:[C8H12]+H+;111.0806:[C7H10O]+H+;119.0877:[C9H13-2H]+;121.1007:[C9H14-H]+;123.0804:[C8H11O]+;133.1011:[C10H15-2H]+;135.1169:[C10H16-H]+;159.117:[C12H17-2H]+;161.1318:[C12H17]+;163.1127:[C11H14O]+H+;173.132:[C13H19-2H]+;201.163:[C15H22-H]+;202.1665:[C15H22]+ UHFFFAOYSA GSXMCVNFYXRBNW 684.4262472094246 79.0215_146.9;79.054_193.9;81.0696_323.2;83.0869_323.2;91.0547_734.6;93.0695_323.2;95.0855_293.8;105.0693_470.1;107.086_208.6;109.102_199.8;111.0806_675.8;119.0877_138.1;121.1007_352.6;123.0804_117.5;133.1011_249.8;135.1169_185.1;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 22 59 623 623_CNP0204746 0.7678531571246279 0.6109199239857871 InChI=1S/C15H22O/c1-10(2)12-8-13-11(3)6-5-7-15(13,4)9-14(12)16/h6,12-13H,1,5,7-9H2,2-4H3 1244.0;1539.0;1044.0;1144.0;1244.0;1044.0;1044.0;1244.0;1244.0;796.0;1044.0;696.0;696.0;696.0;1244.0;1244.0;843.0;796.0;743.0;1044.0;1244.0;796.0 2 79.0215:[C](=[C])[C]C([C])=O;79.054:C(=[C])([C])[C][C][C];81.0696:[C]([C])=C([C])[C][C];83.0869:[C]([C])=C([C])[C][C];91.0547:[C]=1[C][C][C]([C])[C][C]1;93.0695:[C]=1[C][C][C]([C])[C][C]1;95.0855:[C]([C][C][C][C])=[C][C];105.0693:[C]=1[C][C][C]([C])[C]([C])[C]1;107.086:[C]=1[C][C][C]([C])[C]C1[C];109.102:[C]=1[C][C][C]([C])[C]C1[C];111.0806:C(=[C])([C])[C]([C])C([C])=O;119.0877:[C]=1[C][C]C([C])([C])[C]([C])[C]1;121.1007:[C]=1[C][C][C]([C])[C]([C])C1[C];123.0804:[C]1[C][C]C([C])([C])[C]C1=O;133.1011:[C]=1[C][C][C]([C])[C]([C][C])C1[C];135.1169:[C]=1[C][C]C([C])([C])[C]([C])C1[C];159.117:[C]=1[C][C][C]([C])[C]([C][C][C]=[C])C1[C];161.1318:[C]=1[C][C][C]([C])[C]([C][C][C]=[C])C1[C];163.1127:[C]=1[C][C]C2([C])[C]C([C][C][C]2[C]1)=O;173.132:[C]=1[C][C]C([C])([C])[C]([C][C][C]=[C])C1[C];201.163:[C]=1[C][C]C2([C])[C][C][C]([C][C]2C1[C])C(=[C])[C];202.1665:[C]=1[C][C]C2([C])[C][C][C]([C][C]2C1[C])C(=[C])[C] 218.167065324 CNP0160564 C15H22O 79.0215:[C5H5O-2H]+;79.054:[C6H8-H]+;81.0696:[C6H9]+;83.0869:[C6H9+H]+H+;91.0547:[C7H9-2H]+;93.0695:[C7H9]+;95.0855:[C7H11]+;105.0693:[C8H11-2H]+;107.086:[C8H12-H]+;109.102:[C8H12]+H+;111.0806:[C7H10O]+H+;119.0877:[C9H13-2H]+;121.1007:[C9H14-H]+;123.0804:[C8H11O]+;133.1011:[C10H15-2H]+;135.1169:[C10H16-H]+;159.117:[C12H17-2H]+;161.1318:[C12H17]+;163.1127:[C11H14O]+H+;173.132:[C13H19-2H]+;201.163:[C15H22-H]+;202.1665:[C15H22]+ UHFFFAOYSA YBACAHADKJZXPH 684.3147354890615 79.0215_146.9;79.054_193.9;81.0696_323.2;83.0869_323.2;91.0547_734.6;93.0695_323.2;95.0855_293.8;105.0693_470.1;107.086_208.6;109.102_199.8;111.0806_675.8;119.0877_138.1;121.1007_352.6;123.0804_117.5;133.1011_249.8;135.1169_185.1;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 22 59 623 623_CNP0160564 0.8472047785847592 0.6108005941967372 InChI=1S/C15H22O/c1-5-13(2)8-6-9-14(3)10-7-11-15(4)12-16/h5,9,11-12H,1-2,6-8,10H2,3-4H3 1160.0;348.0;448.0;712.0;612.0;1160.0;796.0;712.0;696.0;696.0;1060.0;796.0;796.0;348.0;843.0;696.0;743.0;796.0;348.0 2 79.054:[C]([C][C])C([C])=[C];81.0696:[C](=[C])C(=[C])[C][C];83.0869:[C](=[C])C(=[C])[C][C];93.0695:[C](=[C])C(=[C])[C][C][C];95.0855:[C](=[C])C(=[C])[C][C][C];105.0693:[C](=[C])C(=[C])[C][C][C]=[C];107.086:[C](=[C])C(=[C])[C][C][C]=[C];109.102:[C]([C][C]=[C][C])C([C])=[C];111.0806:[C]([C][C]=C([C])[C]=O)[C];119.0877:[C](=[C])C(=[C])[C][C][C]=[C][C];121.1007:[C](=[C])C(=[C])[C][C][C]=[C][C];123.0804:[C]([C][C]=C([C])[C]=O)[C]=[C];133.1011:[C](=[C])C(=[C])[C][C][C]=[C][C][C];135.1169:[C](=[C])C(=[C])[C][C][C]=C([C])[C];145.1013:[C](=[C])C(=[C])[C][C][C]=[C][C][C][C];161.1318:[C](=[C])C(=[C])[C][C][C]=C([C])[C][C][C];173.132:[C](=[C])C(=[C])[C][C][C]=[C][C][C][C]=[C][C];201.163:[C](=[C])C(=[C])[C][C][C]=C([C])[C][C][C]=C([C])[C];202.1665:[C](=[C])C(=[C])[C][C][C]=C([C])[C][C][C]=C([C])[C] 218.167065324 CNP0335629 C15H22O 79.054:[C6H9-2H]+;81.0696:[C6H9]+;83.0869:[C6H9+H]+H+;93.0695:[C7H10-H]+;95.0855:[C7H10]+H+;105.0693:[C8H10-H]+;107.086:[C8H10]+H+;109.102:[C8H12]+H+;111.0806:[C7H9O+H]+H+;119.0877:[C9H12-H]+;121.1007:[C9H13]+;123.0804:[C8H10O]+H+;133.1011:[C10H14-H]+;135.1169:[C10H15]+;145.1013:[C11H15-2H]+;161.1318:[C12H18-H]+;173.132:[C13H18-H]+;201.163:[C15H22-H]+;202.1665:[C15H22]+ UHFFFAOYSA NOPLRNXKHZRXHT 684.1810696356107 79.054_193.9;81.0696_323.2;83.0869_323.2;93.0695_323.2;95.0855_293.8;105.0693_470.1;107.086_208.6;109.102_199.8;111.0806_675.8;119.0877_138.1;121.1007_352.6;123.0804_117.5;133.1011_249.8;135.1169_185.1;145.1013_617.0;161.1318_132.2;173.132_141.0;201.163_999.0;202.1665_211.6 19 59 623 623_CNP0335629 0.7589450716500042 0.6099077617865045 InChI=1S/C15H22O/c1-11(2)12-6-8-15(3)7-4-5-13(10-16)14(15)9-12/h5,10,12,14H,1,4,6-9H2,2-3H3 1592.0;1244.0;796.0;696.0;1244.0;1044.0;796.0;1244.0;1244.0;1044.0;1044.0;1044.0;696.0;1144.0;796.0;1244.0;843.0;1044.0;743.0;696.0;1244.0;796.0 2 79.0215:C(=[C])([C]=O)[C][C];79.054:[C][C][C]([C])[C]=[C];81.0696:C(=[C])([C])[C]([C])[C];83.0869:C(=[C])([C])[C]([C])[C];91.0547:[C]=1[C][C][C]([C])[C][C]1;93.0695:[C]=1[C][C][C]([C])[C][C]1;95.0855:[C][C][C]([C])C(=[C])[C];105.0693:[C]=1[C][C]C([C])([C])[C][C]1;107.086:[C]=1[C][C]C([C])([C])[C][C]1;109.102:[C]1[C][C][C][C]C1([C])[C];111.0806:[C]([C][C][C][C])=[C][C]=O;119.0877:[C]1[C][C]([C][C][C]1[C])[C]=[C];121.1007:[C]1[C][C]([C][C][C]1[C])[C]=[C];123.0804:[C]=1[C][C][C]([C])[C]C1[C]=O;133.1011:[C]1[C][C]([C][C]C1([C])[C])[C]=[C];135.1169:[C]1[C][C]([C][C][C]1[C])C(=[C])[C];159.117:[C]1[C][C]([C][C]([C]=[C])[C]1[C])C(=[C])[C];161.1318:[C]1[C][C]([C][C]([C]=[C])[C]1[C])C(=[C])[C];163.1127:[C]=1[C][C][C]2[C][C][C][C][C]2C1[C]=O;173.132:[C]=1[C][C]C2([C])[C][C][C]([C][C]2[C]1)[C]=[C];201.163:[C]=1[C][C]C2([C])[C][C][C]([C][C]2C1[C])C(=[C])[C];202.1665:[C]=1[C][C]C2([C])[C][C][C]([C][C]2C1[C])C(=[C])[C] 218.167065324 CNP0374152 C15H22O 79.0215:[C5H5O-2H]+;79.054:[C6H9-2H]+;81.0696:[C6H10-H]+;83.0869:[C6H10]+H+;91.0547:[C7H9-2H]+;93.0695:[C7H9]+;95.0855:[C7H12-H]+;105.0693:[C8H11-2H]+;107.086:[C8H11]+;109.102:[C8H13]+;111.0806:[C7H9O+H]+H+;119.0877:[C9H13-2H]+;121.1007:[C9H13]+;123.0804:[C8H10O]+H+;133.1011:[C10H15-2H]+;135.1169:[C10H16-H]+;159.117:[C12H17-2H]+;161.1318:[C12H17]+;163.1127:[C11H14O]+H+;173.132:[C13H18-H]+;201.163:[C15H22-H]+;202.1665:[C15H22]+ UHFFFAOYSA HAGXJRWOGHAEIY 683.180973959146 79.0215_146.9;79.054_193.9;81.0696_323.2;83.0869_323.2;91.0547_734.6;93.0695_323.2;95.0855_293.8;105.0693_470.1;107.086_208.6;109.102_199.8;111.0806_675.8;119.0877_138.1;121.1007_352.6;123.0804_117.5;133.1011_249.8;135.1169_185.1;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 22 59 623 623_CNP0374152 0.9367774528853988 0.6098073719118853 InChI=1S/C15H22O/c1-8-5-6-11-14(15(11,3)4)13-9(2)12(16)7-10(8)13/h8,10-11,14H,5-7H2,1-4H3 1044.0;1244.0;796.0;696.0;1492.0;796.0;1539.0;1244.0;1539.0;1044.0;1244.0;1044.0;696.0;1044.0;1244.0;1539.0;843.0;1392.0;743.0;696.0;1408.0;1308.0 2 79.0215:[C]1[C]C([C]=[C]1)=O;79.054:[C]([C])[C]1[C][C]1[C];81.0696:[C]1([C])[C]C1([C])[C];83.0869:[C]1([C])[C]C1([C])[C];93.0695:[C]([C])=[C][C][C]([C])[C];95.0855:[C]([C])[C]1[C]C1([C])[C];105.0693:[C]([C])[C]1[C][C]C([C])=[C]1;107.086:[C]([C][C])[C]1[C]C1([C])[C];109.102:[C]([C][C])[C]1[C]C1([C])[C];111.0806:[C][C][C]([C])[C][C][C]=O;119.0877:[C]([C])([C])[C]1[C][C]C([C])=[C]1;121.1007:[C]([C])=[C][C]1[C]([C])C1([C])[C];123.0804:[C]([C])[C]1[C]C(C([C])=[C]1)=O;133.1011:[C]1[C][C][C][C][C]2[C]1C2([C])[C];135.1169:[C]1[C][C][C][C][C]2[C]1C2([C])[C];145.1013:C=1([C])[C][C][C]C1[C]2[C]C2([C])[C];159.117:[C]1[C][C][C]C(=[C][C])[C]2[C]1C2([C])[C];161.1318:[C]1[C][C][C]C(=[C][C])[C]2[C]1C2([C])[C];163.1127:C=1([C])C([C][C]C1[C]2[C]C2([C])[C])=O;173.132:[C]1[C][C][C]([C])C(=[C][C])[C]2[C]1C2([C])[C];201.163:[C]1[C][C]([C])[C]2[C][C]C([C])=C2[C]3[C]1C3([C])[C];202.1665:[C]1[C][C]([C])[C]2[C][C]C([C])=C2[C]3[C]1C3([C])[C] 218.167065324 CNP0309470 C15H22O 79.0215:[C5H3O]+;79.054:[C6H9-2H]+;81.0696:[C6H10-H]+;83.0869:[C6H10]+H+;93.0695:[C7H10-H]+;95.0855:[C7H12-H]+;105.0693:[C8H10-H]+;107.086:[C8H13-2H]+;109.102:[C8H13]+;111.0806:[C7H11O]+;119.0877:[C9H12-H]+;121.1007:[C9H13]+;123.0804:[C8H10O]+H+;133.1011:[C10H14-H]+;135.1169:[C10H14]+H+;145.1013:[C11H14-H]+;159.117:[C12H17-2H]+;161.1318:[C12H17]+;163.1127:[C11H14O]+H+;173.132:[C13H19-2H]+;201.163:[C15H22-H]+;202.1665:[C15H22]+ UHFFFAOYSA ZEEUIOBUKGZKPS 683.0685234270899 79.0215_146.9;79.054_193.9;81.0696_323.2;83.0869_323.2;93.0695_323.2;95.0855_293.8;105.0693_470.1;107.086_208.6;109.102_199.8;111.0806_675.8;119.0877_138.1;121.1007_352.6;123.0804_117.5;133.1011_249.8;135.1169_185.1;145.1013_617.0;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 22 59 623 623_CNP0309470 0.8506554389126737 0.6086726727406644 InChI=1S/C15H22O/c1-13(2)6-4-7-14(3)8-5-9-15-10-11-16-12-15/h6,8,10-12H,4-5,7,9H2,1-3H3 1160.0;796.0;348.0;1772.0;1160.0;796.0;2034.0;1772.0;1772.0;796.0;1572.0;696.0;348.0;1803.0;1803.0;2034.0;1772.0;1586.0;796.0;1486.0;896.0;2034.0;1803.0;796.0 2 79.054:[C][C][C]C([C])=[C];81.0696:[C]([C])C([C])=[C][C];83.0869:[C]([C][C])=C([C])[C];91.0547:[C]([C][C][c][c])=[C][C];93.0695:[C][C][C]C([C])=[C][C];95.0855:[C]([C])C([C])=[C][C][C];105.0693:[C]([C][C][c][c])=C([C])[C];107.086:[C]([C][C]C([C])=[C])=[C][C];109.102:[C]([C][C]C([C])=[C])=[C][C];111.0806:[C]([C][C][c][c]o)=[C][C];117.0685:[C]([C][C]c([c][c])[c])=[C][C];119.0877:[C]([C])C([C])=[C][C][C][c][c];121.1007:[C]([C][C]C([C])=[C][C])=[C][C];123.0804:[C]([C][C]c1[c][c]o[c]1)=[C];131.0856:[C]([C][C]c([c][c])[c])=C([C])[C];133.1011:[C]([C])C([C])=[C][C][C]c([c])[c];135.1169:[C]([C][C]C([C])=[C][C][C])=[C][C];145.1013:[C]([C])C([C])=[C][C][C]c([c][c])[c];159.117:[C]([C][C]C([C])=[C][C][C][c][c])=[C][C];161.1318:[C]([C][C]C([C])=[C][C][C][c][c])=[C][C];163.1127:[C]([C])C([C])=[C][C][C]c1[c][c]o[c]1;173.132:[C]([C][C]C([C])=[C][C][C][c][c][c])=[C][C];201.163:[C]([C][C]C([C])=[C][C][C]c([c][c])[c])=C([C])[C];202.1665:[C]([C][C]C([C])=[C][C][C]c([c][c])[c])=C([C])[C] 218.167065324 CNP0211580 C15H22O 79.054:[C6H9-2H]+;81.0696:[C6H10-H]+;83.0869:[C6H11]+;91.0547:[C7H9-2H]+;93.0695:[C7H11-2H]+;95.0855:[C7H12-H]+;105.0693:[C8H11-2H]+;107.086:[C8H12-H]+;109.102:[C8H12]+H+;111.0806:[C7H9O+H]+H+;117.0685:[C9H11-2H]+;119.0877:[C9H13-2H]+;121.1007:[C9H14-H]+;123.0804:[C8H8O+2H]+H+;131.0856:[C10H13-2H]+;133.1011:[C10H14-H]+;135.1169:[C10H16-H]+;145.1013:[C11H15-2H]+;159.117:[C12H17-2H]+;161.1318:[C12H17]+;163.1127:[C11H15O]+;173.132:[C13H18-H]+;201.163:[C15H22-H]+;202.1665:[C15H22]+ UHFFFAOYSA LZBXPXAOYQVZEC 681.7975035557004 79.054_193.9;81.0696_323.2;83.0869_323.2;91.0547_734.6;93.0695_323.2;95.0855_293.8;105.0693_470.1;107.086_208.6;109.102_199.8;111.0806_675.8;117.0685_258.6;119.0877_138.1;121.1007_352.6;123.0804_117.5;131.0856_293.8;133.1011_249.8;135.1169_185.1;145.1013_617.0;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 24 59 623 623_CNP0211580 0.719462314403617 0.6086722945685623 InChI=1S/C15H22O/c1-10-8-12(16)14(4)7-5-6-13(2,3)15(14)9-11(10)15/h8,11H,5-7,9H2,1-4H3 1392.0;1492.0;796.0;1592.0;1392.0;1539.0;1539.0;1408.0;1756.0;1392.0;696.0;1492.0;1244.0;1539.0;1439.0;843.0;1392.0;743.0;1392.0;1639.0;1539.0;1244.0;1044.0 2 79.054:C([C])(=[C])[C][C][C];81.0696:C([C])([C])([C])[C][C];83.0869:[C]([C][C])[C]([C])[C];93.0695:[C]1[C][C]1C([C])([C])[C];95.0855:[C]1[C][C]1C([C])([C])[C];107.086:[C]([C])[C][C]([C])[C]([C])[C];109.102:[C]([C])C([C])([C])[C]([C])[C];111.0806:[C]([C])=[C]C([C]([C])[C])=O;117.0685:C1([C])=[C][C][C]([C])[C]2[C][C]12;119.0877:C1([C])=[C][C][C]([C])[C]2[C][C]12;121.1007:C([C])(=[C])[C][C]([C])[C]([C])[C];123.0804:[C]([C])[C]([C])C([C]=[C][C])=O;130.0752:C1([C])=[C][C]C([C])([C])[C]2[C][C]12;131.0856:C1([C])=[C][C]C([C])([C])[C]2[C][C]12;133.1011:[C]1[C][C][C]([C])C2([C][C]2)[C]1[C];135.1169:[C]1[C][C][C]([C])C2([C][C]2)[C]1[C];145.1013:[C]([C])C1([C])[C][C]=C([C])[C]2[C][C]21;159.117:C1([C])=[C][C][C]([C])C2([C][C]12)[C]([C])[C];161.1318:[C]1[C][C][C]([C])C2([C][C]2[C])C1([C])[C];163.1127:[C]([C])C1([C])C([C]=C([C])[C]2[C][C]21)=O;173.132:[C]1[C][C][C]([C])C2([C][C]2[C]=[C])C1([C])[C];201.163:[C]1[C][C]C2([C])[C][C]=C([C])[C]3[C]C32C1([C])[C];202.1665:[C]1[C][C]C2([C])[C][C]=C([C])[C]3[C]C32C1([C])[C] 218.167065324 CNP0334308 C15H22O 79.054:[C6H7]+;81.0696:[C6H10-H]+;83.0869:[C6H12-H]+;93.0695:[C7H11-2H]+;95.0855:[C7H11]+;107.086:[C8H12-H]+;109.102:[C8H13]+;111.0806:[C7H9O+H]+H+;117.0685:[C9H10-H]+;119.0877:[C9H10]+H+;121.1007:[C9H13]+;123.0804:[C8H11O]+;130.0752:[C10H12-2H]+;131.0856:[C10H12-H]+;133.1011:[C10H15-2H]+;135.1169:[C10H15]+;145.1013:[C11H14-H]+;159.117:[C12H16-H]+;161.1318:[C12H18-H]+;163.1127:[C11H14O]+H+;173.132:[C13H19-2H]+;201.163:[C15H22-H]+;202.1665:[C15H22]+ UHFFFAOYSA DUBQOEOGAJJVNF 681.7970799506879 79.054_193.9;81.0696_323.2;83.0869_323.2;93.0695_323.2;95.0855_293.8;107.086_208.6;109.102_199.8;111.0806_675.8;117.0685_258.6;119.0877_138.1;121.1007_352.6;123.0804_117.5;130.0752_135.2;131.0856_293.8;133.1011_249.8;135.1169_185.1;145.1013_617.0;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 23 59 623 623_CNP0334308 0.8922545805500082 0.6084422469666769 InChI=1S/C15H22O/c1-13-8-5-11(10-16)12(9-13)14(2)6-4-7-15(13,14)3/h5,10,12H,4,6-9H2,1-3H3 1244.0;1044.0;1144.0;1244.0;1044.0;796.0;1244.0;1244.0;1539.0;1044.0;1439.0;1392.0;1144.0;1492.0;796.0;843.0;1492.0;743.0;696.0;1244.0;1044.0 2 79.054:[C]1[C][C][C]([C])[C]1;81.0696:[C]1[C][C][C]([C])[C]1;83.0869:[C]1[C][C][C]([C])[C]1;91.0547:[C]1[C]=[C][C][C][C]1[C];93.0695:[C]1[C]=[C][C][C][C]1[C];95.0855:[C]1[C][C][C]([C])[C]1[C];105.0693:[C]1[C]=C([C])[C][C][C]1[C];107.086:[C]1[C]=C([C])[C][C][C]1[C];109.102:[C]([C])[C]([C])C([C])([C])[C];111.0806:[C]([C]=[C][C]=O)[C]([C])[C];121.1007:[C]1[C]C([C])([C])[C]([C])[C]1[C];123.0804:[C]1[C]=C([C]=O)[C][C][C]1[C];133.1011:[C]1[C][C]C2([C])[C][C][C]C12[C];135.1169:[C]1[C][C]C2([C])[C][C][C]C12[C];145.1013:[C]1[C]=[C][C]2[C]C1([C])[C]([C])[C]2[C];159.117:[C]1[C]=[C][C]2[C]C1([C])[C]([C])C2([C])[C];161.1318:[C]1[C]=[C][C]2[C]C1([C])[C]([C])C2([C])[C];163.1127:[C]1[C]=C([C]=O)[C]2[C][C]1[C]([C])[C]2[C];173.132:[C]1[C][C]C2([C])[C]3[C][C]=[C][C]([C]3)C12[C];201.163:[C]1[C][C]C2([C])C3([C])[C][C]=C([C])[C]([C]3)C12[C];202.1665:[C]1[C][C]C2([C])C3([C])[C][C]=C([C])[C]([C]3)C12[C] 218.167065324 CNP0358865 C15H22O 79.054:[C6H9-2H]+;81.0696:[C6H9]+;83.0869:[C6H9+H]+H+;91.0547:[C7H9-2H]+;93.0695:[C7H9]+;95.0855:[C7H12-H]+;105.0693:[C8H10-H]+;107.086:[C8H10]+H+;109.102:[C8H13]+;111.0806:[C7H9O+H]+H+;121.1007:[C9H14-H]+;123.0804:[C8H10O]+H+;133.1011:[C10H15-2H]+;135.1169:[C10H15]+;145.1013:[C11H15-2H]+;159.117:[C12H17-2H]+;161.1318:[C12H17]+;163.1127:[C11H13O+H]+H+;173.132:[C13H18-H]+;201.163:[C15H22-H]+;202.1665:[C15H22]+ UHFFFAOYSA GVADVPQNXLRSBB 681.5393948472017 79.054_193.9;81.0696_323.2;83.0869_323.2;91.0547_734.6;93.0695_323.2;95.0855_293.8;105.0693_470.1;107.086_208.6;109.102_199.8;111.0806_675.8;121.1007_352.6;123.0804_117.5;133.1011_249.8;135.1169_185.1;145.1013_617.0;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 21 59 623 623_CNP0358865 0.9149824504207164 0.6080984473953692 InChI=1S/C15H22O/c1-9(2)12-6-5-11(4)15-13(12)7-10(3)8-14(15)16/h8,11,13,15H,5-7H2,1-4H3 1592.0;1592.0;796.0;696.0;1539.0;1244.0;1044.0;1539.0;1455.0;1355.0;1408.0;796.0;696.0;1144.0;1244.0;1244.0;843.0;1044.0;743.0;1044.0;1244.0;796.0 2 79.0215:[C]([C])=[C]C([C])=O;79.054:C([C])([C])=C([C])[C];81.0696:[C]([C])[C]=C([C])[C];83.0869:[C]([C])[C]=C([C])[C];91.0547:C=1([C])[C][C][C][C][C]1;93.0695:[C]([C][C][C])[C]=[C][C];95.0855:[C]([C][C][C])[C]=[C][C];107.086:[C]1[C][C]([C])[C][C]([C])[C]1;109.102:[C]([C][C][C])[C]=C([C])[C];111.0806:[C]([C])=[C]C([C][C][C])=O;119.0877:[C]1[C][C]([C])[C][C]C1=[C][C];121.1007:[C]1[C][C]([C])[C][C]C1=[C][C];123.0804:[C]([C])=[C]C([C][C]([C])[C])=O;133.1011:[C]1[C][C]([C])[C][C]([C])C1=[C][C];135.1169:[C]1[C][C]([C])[C][C]C1=C([C])[C];145.1013:C([C])([C])=[C][C]1[C]C([C])=[C][C][C]1;159.117:[C]1[C][C]([C])[C]2[C]([C]C([C])=[C][C]2)[C]1;161.1318:[C]1[C][C]([C])[C]2[C]([C]C([C])=[C][C]2)[C]1;163.1127:C([C])([C])=[C][C]1[C]C([C])=[C]C([C]1)=O;173.132:[C]1[C][C]([C])[C][C]([C]C([C])=[C])C1=[C][C];201.163:[C]1[C][C]([C])[C]2[C]([C]C([C])=[C][C]2)C1=C([C])[C];202.1665:[C]1[C][C]([C])[C]2[C]([C]C([C])=[C][C]2)C1=C([C])[C] 218.167065324 CNP0114688 C15H22O 79.0215:[C5H5O-2H]+;79.054:[C6H9-2H]+;81.0696:[C6H10-H]+;83.0869:[C6H10]+H+;91.0547:[C7H8-H]+;93.0695:[C7H11-2H]+;95.0855:[C7H11]+;107.086:[C8H12-H]+;109.102:[C8H14-H]+;111.0806:[C7H9O+H]+H+;119.0877:[C9H13-2H]+;121.1007:[C9H13]+;123.0804:[C8H11O]+;133.1011:[C10H15-2H]+;135.1169:[C10H16-H]+;145.1013:[C11H14-H]+;159.117:[C12H16-H]+;161.1318:[C12H16]+H+;163.1127:[C11H14O]+H+;173.132:[C13H19-2H]+;201.163:[C15H22-H]+;202.1665:[C15H22]+ UHFFFAOYSA OYGMKZAGBMAOKO 681.1542918190245 79.0215_146.9;79.054_193.9;81.0696_323.2;83.0869_323.2;91.0547_734.6;93.0695_323.2;95.0855_293.8;107.086_208.6;109.102_199.8;111.0806_675.8;119.0877_138.1;121.1007_352.6;123.0804_117.5;133.1011_249.8;135.1169_185.1;145.1013_617.0;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 22 59 623 623_CNP0114688 0.8645996903900084 0.6075881531741932 InChI=1S/C15H22O/c1-11-5-4-7-15(3)8-6-13(9-14(11)15)12(2)10-16/h5,10,13-14H,2,4,6-9H2,1,3H3 1244.0;1044.0;1144.0;1244.0;1044.0;1044.0;1244.0;1244.0;796.0;1044.0;696.0;796.0;696.0;796.0;1244.0;843.0;796.0;743.0;1392.0;1244.0;796.0 2 79.054:[C][C][C]([C])[C]=[C];81.0696:[C][C][C]([C])[C]=[C];83.0869:[C][C][C]([C])[C]=[C];91.0547:[C]=1[C][C][C]([C])[C][C]1;93.0695:[C]=1[C][C][C]([C])[C][C]1;95.0855:[C]1[C][C][C][C][C]1[C];105.0693:[C]=1[C][C][C]([C])[C]([C])[C]1;107.086:[C]=1[C][C][C]([C])[C]C1[C];109.102:[C]=1[C][C][C]([C])[C]C1[C];111.0806:[C][C][C]([C])C(=[C])[C]=O;119.0877:[C]=1[C][C]C([C])([C][C])[C][C]1;121.1007:[C]=1[C][C]C([C])([C])[C]C1[C];123.0804:[C][C][C]([C][C])C(=[C])[C]=O;133.1011:[C]=1[C][C]C([C])([C][C])[C]([C])[C]1;135.1169:[C]=1[C][C]C([C])([C])[C]([C])C1[C];159.117:[C]=1[C][C][C]([C])[C]([C][C][C]=[C])C1[C];161.1318:[C]=1[C][C][C]([C])[C]([C][C][C]=[C])C1[C];163.1127:[C]1[C][C]([C][C]C1([C])[C])C(=[C])[C]=O;173.132:[C]=1[C][C]C2([C])[C][C][C]([C][C]2[C]1)[C]=[C];201.163:[C]=1[C][C]C2([C])[C][C][C]([C][C]2C1[C])C(=[C])[C];202.1665:[C]=1[C][C]C2([C])[C][C][C]([C][C]2C1[C])C(=[C])[C] 218.167065324 CNP0244313 C15H22O 79.054:[C6H9-2H]+;81.0696:[C6H9]+;83.0869:[C6H9+H]+H+;91.0547:[C7H9-2H]+;93.0695:[C7H9]+;95.0855:[C7H11]+;105.0693:[C8H11-2H]+;107.086:[C8H12-H]+;109.102:[C8H12]+H+;111.0806:[C7H10O]+H+;119.0877:[C9H13-2H]+;121.1007:[C9H14-H]+;123.0804:[C8H11O]+;133.1011:[C10H15-2H]+;135.1169:[C10H16-H]+;159.117:[C12H17-2H]+;161.1318:[C12H17]+;163.1127:[C11H16O-H]+;173.132:[C13H18-H]+;201.163:[C15H22-H]+;202.1665:[C15H22]+ UHFFFAOYSA NNWMSIPNQKPGRM 680.5826917757531 79.054_193.9;81.0696_323.2;83.0869_323.2;91.0547_734.6;93.0695_323.2;95.0855_293.8;105.0693_470.1;107.086_208.6;109.102_199.8;111.0806_675.8;119.0877_138.1;121.1007_352.6;123.0804_117.5;133.1011_249.8;135.1169_185.1;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 21 59 623 623_CNP0244313 0.8589782649061742 0.6068775055595819 InChI=1S/C15H22O/c1-10(2)12-6-5-9-15-13(16-15)8-7-11(3)14(12,15)4/h5-6,11-13H,1,7-9H2,2-4H3 796.0;696.0;1044.0;796.0;696.0;1516.0;1268.0;1504.0;1068.0;1044.0;1144.0;696.0;1144.0;1516.0;1592.0;820.0;1392.0;796.0;720.0;1668.0;1044.0 2 79.054:[C](=[C])[C]C(=[C])[C];81.0696:[C](=[C])[C]C(=[C])[C];83.0869:[C][C][C]([C])[C][C];93.0695:[C](=[C][C])[C]C(=[C])[C];95.0855:[C](=[C][C])[C]C(=[C])[C];105.0693:[C](=[C][C][C])[C]C(=[C])[C];107.086:[C](=[C])[C](C(=[C])[C])[C][C];109.102:[C](=[C])[C](C(=[C])[C])[C][C];111.0806:[C]1[C][C][C]([C])[C]2[C]1O2;119.0877:[C](=[C][C])[C](C(=[C])[C])[C][C];121.1007:[C](=[C][C])[C](C(=[C])[C])[C][C];123.0804:[C]1[C][C]([C])[C]([C])[C]2[C]1O2;133.1011:[C]([C])[C][C]([C])[C]([C])C(=[C])[C];135.1169:[C](=[C])[C](C(=[C])[C])[C]([C])[C][C];145.1013:[C]1=[C][C][C]([C])[C]([C])[C]1C(=[C])[C];159.117:[C]1=[C][C][C]2[C][C][C][C]([C])C2([C])[C]1;161.1318:[C]1=[C][C][C]2[C][C][C][C]([C])C2([C])[C]1;163.1127:[C]1=[C][C]C2([C]O2)[C]([C])[C]1C(=[C])[C];173.132:[C]1=[C][C][C]([C])C([C])([C][C])[C]1C(=[C])[C];201.163:[C]1=[C][C][C]2[C][C][C][C]([C])C2([C])[C]1C(=[C])[C];202.1665:[C]1=[C][C][C]2[C][C][C][C]([C])C2([C])[C]1C(=[C])[C] 218.167065324 CNP0218892 C15H22O 79.054:[C6H8-H]+;81.0696:[C6H8]+H+;83.0869:[C6H11]+;93.0695:[C7H10-H]+;95.0855:[C7H10]+H+;105.0693:[C8H10-H]+;107.086:[C8H11]+;109.102:[C8H11+H]+H+;111.0806:[C7H9O+H]+H+;119.0877:[C9H13-2H]+;121.1007:[C9H13]+;123.0804:[C8H12O-H]+;133.1011:[C10H13]+;135.1169:[C10H15]+;145.1013:[C11H14-H]+;159.117:[C12H17-2H]+;161.1318:[C12H17]+;163.1127:[C11H14O]+H+;173.132:[C13H18-H]+;201.163:[C15H22-H]+;202.1665:[C15H22]+ UHFFFAOYSA WOYPMLLJPMHZHB 679.7866682457854 79.054_193.9;81.0696_323.2;83.0869_323.2;93.0695_323.2;95.0855_293.8;105.0693_470.1;107.086_208.6;109.102_199.8;111.0806_675.8;119.0877_138.1;121.1007_352.6;123.0804_117.5;133.1011_249.8;135.1169_185.1;145.1013_617.0;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 21 59 623 623_CNP0218892 0.7747029472871099 0.6063578330722281 InChI=1S/C15H22O/c1-9-4-5-12(16)15-7-11-10(6-14(9,15)3)13(11,2)8-15/h9-11H,4-8H2,1-3H3 1492.0;1392.0;1044.0;1392.0;1244.0;1392.0;1244.0;796.0;1392.0;1392.0;696.0;1392.0;1244.0;1244.0;1044.0;843.0;1144.0;743.0;1392.0;796.0;696.0 2 79.054:[C]1[C][C][C][C]1[C];81.0696:[C]1([C])[C]C1([C])[C];83.0869:[C]([C])([C])[C]([C])[C];93.0695:[C]1[C]C1([C])[C][C][C];95.0855:[C]1([C])[C]([C])C1([C])[C];107.086:[C]1([C])[C]C1([C])[C][C][C];109.102:[C]1([C][C][C])[C]C1([C])[C];111.0806:[C]([C][C]([C])[C][C])[C]=O;117.0685:[C]12[C][C]([C])[C]3[C][C]1[C]2[C]3;119.0877:[C]12[C][C]([C])[C]3[C][C]1[C]2[C]3;121.1007:[C]12[C][C]([C])[C]3[C][C]1[C]2[C]3;123.0804:[C]1[C][C]([C][C]1[C])C([C])=O;133.1011:[C]12[C][C]([C])[C]3[C][C]1C2([C])[C]3;135.1169:[C]12[C][C]([C])[C]3[C][C]1C2([C])[C]3;145.1013:[C]12[C]C([C])([C])[C]3[C][C]1C2([C])[C]3;159.117:[C]([C])C1([C])[C][C]2[C]3[C][C]1[C]C23[C];161.1318:[C]([C])C1([C])[C][C]2[C]3[C][C]1[C]C23[C];163.1127:[C]12[C][C]([C])C3([C][C]1C2([C])[C]3)[C]=O;173.132:[C][C][C]C1([C])[C][C]2[C]3[C][C]1[C]C23[C];201.163:[C]1[C][C]([C])C2([C])[C][C]3[C]4[C]C2([C]C34[C])[C]1;202.1665:[C]1[C][C]([C])C2([C])[C][C]3[C]4[C]C2([C]C34[C])[C]1 218.167065324 CNP0179258 C15H22O 79.054:[C6H8-H]+;81.0696:[C6H9]+;83.0869:[C6H11]+;93.0695:[C7H9]+;95.0855:[C7H11]+;107.086:[C8H11]+;109.102:[C8H12]+H+;111.0806:[C7H11O]+;117.0685:[C9H11-2H]+;119.0877:[C9H11]+;121.1007:[C9H11+H]+H+;123.0804:[C8H10O]+H+;133.1011:[C10H14-H]+;135.1169:[C10H14]+H+;145.1013:[C11H15-2H]+;159.117:[C12H17-2H]+;161.1318:[C12H18-H]+;163.1127:[C11H14O]+H+;173.132:[C13H19-2H]+;201.163:[C15H22-H]+;202.1665:[C15H22]+ UHFFFAOYSA FADPMTSJYFTYLF 679.2045632484492 79.054_193.9;81.0696_323.2;83.0869_323.2;93.0695_323.2;95.0855_293.8;107.086_208.6;109.102_199.8;111.0806_675.8;117.0685_258.6;119.0877_138.1;121.1007_352.6;123.0804_117.5;133.1011_249.8;135.1169_185.1;145.1013_617.0;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 21 59 623 623_CNP0179258 0.7318927630546087 0.6062684613033704 InChI=1S/C15H22O/c1-10(2)12-8-13-11(3)6-5-7-15(13,4)9-14(12)16/h13H,3,5-9H2,1-2,4H3 1244.0;1492.0;1044.0;1144.0;1244.0;1044.0;1044.0;1244.0;1244.0;796.0;1044.0;696.0;796.0;696.0;1244.0;1244.0;843.0;796.0;743.0;1308.0;1408.0;796.0 2 79.0215:[C]([C])=[C]C([C])=O;79.054:[C](=[C])[C][C]([C])[C];81.0696:[C]([C])C(=[C])[C][C];83.0869:[C]([C])C(=[C])[C][C];91.0547:[C]1[C][C][C][C]C1=[C];93.0695:[C]1[C][C][C][C]C1=[C];95.0855:[C]([C][C][C][C])[C]=[C];105.0693:[C]1[C][C][C][C]([C])C1=[C];107.086:[C]1[C][C][C]([C])[C]C1=[C];109.102:[C]1[C][C][C]([C])[C]C1=[C];111.0806:C([C])([C])=C([C])C([C])=O;119.0877:[C]1[C][C][C]([C])[C]([C])C1=[C];121.1007:[C]1[C][C][C]([C])[C]([C])C1=[C];123.0804:[C]1[C][C]C([C])([C])[C]C1=O;133.1011:[C]1[C][C][C]([C])[C]([C][C])C1=[C];135.1169:[C]1[C][C]C([C])([C])[C]([C])C1=[C];159.117:[C]1[C][C][C]([C])[C]([C][C]=[C][C])C1=[C];161.1318:[C]1[C][C][C]([C])[C]([C][C]=[C][C])C1=[C];163.1127:C([C])([C])=C1[C][C]C([C])([C])[C]C1=O;173.132:[C]1[C][C]C([C])([C])[C]([C][C]=[C][C])C1=[C];201.163:[C]1[C][C]C2([C])[C][C]C([C][C]2C1=[C])=C([C])[C];202.1665:[C]1[C][C]C2([C])[C][C]C([C][C]2C1=[C])=C([C])[C] 218.167065324 CNP0204281 C15H22O 79.0215:[C5H5O-2H]+;79.054:[C6H8-H]+;81.0696:[C6H9]+;83.0869:[C6H9+H]+H+;91.0547:[C7H9-2H]+;93.0695:[C7H9]+;95.0855:[C7H11]+;105.0693:[C8H11-2H]+;107.086:[C8H12-H]+;109.102:[C8H12]+H+;111.0806:[C7H10O]+H+;119.0877:[C9H13-2H]+;121.1007:[C9H14-H]+;123.0804:[C8H10O]+H+;133.1011:[C10H14-H]+;135.1169:[C10H16-H]+;159.117:[C12H17-2H]+;161.1318:[C12H17]+;163.1127:[C11H16O-H]+;173.132:[C13H19-2H]+;201.163:[C15H22-H]+;202.1665:[C15H22]+ UHFFFAOYSA NKGSEACIYQINQJ 679.1044545173949 79.0215_146.9;79.054_193.9;81.0696_323.2;83.0869_323.2;91.0547_734.6;93.0695_323.2;95.0855_293.8;105.0693_470.1;107.086_208.6;109.102_199.8;111.0806_675.8;119.0877_138.1;121.1007_352.6;123.0804_117.5;133.1011_249.8;135.1169_185.1;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 22 59 623 623_CNP0204281 0.8246488121339777 0.6061689095500693 InChI=1S/C15H22O/c1-10(2)12-8-13-11(3)6-5-7-15(13,4)9-14(12)16/h6,13H,5,7-9H2,1-4H3 1244.0;1539.0;1044.0;1144.0;1244.0;1044.0;1044.0;1244.0;1244.0;796.0;1044.0;696.0;796.0;696.0;1244.0;1244.0;843.0;796.0;743.0;1308.0;1408.0;796.0 2 79.0215:[C]([C])=[C]C([C])=O;79.054:C([C])([C])=[C][C][C];81.0696:[C]([C])=C([C])[C][C];83.0869:[C]([C])=C([C])[C][C];91.0547:[C]=1[C][C][C]([C])[C][C]1;93.0695:[C]=1[C][C][C]([C])[C][C]1;95.0855:[C]([C][C][C][C])=[C][C];105.0693:[C]=1[C][C][C]([C])[C]([C])[C]1;107.086:[C]=1[C][C][C]([C])[C]C1[C];109.102:[C]=1[C][C][C]([C])[C]C1[C];111.0806:C([C])([C])=C([C])C([C])=O;119.0877:[C]=1[C][C]C([C])([C])[C]([C])[C]1;121.1007:[C]=1[C][C][C]([C])[C]([C])C1[C];123.0804:[C]1[C][C]C([C])([C])[C]C1=O;133.1011:[C]=1[C][C][C]([C])[C]([C][C])C1[C];135.1169:[C]=1[C][C]C([C])([C])[C]([C])C1[C];159.117:[C]=1[C][C][C]([C])[C]([C][C]=[C][C])C1[C];161.1318:[C]=1[C][C][C]([C])[C]([C][C]=[C][C])C1[C];163.1127:C([C])([C])=C1[C][C]C([C])([C])[C]C1=O;173.132:[C]=1[C][C]C([C])([C])[C]([C][C]=[C][C])C1[C];201.163:[C]=1[C][C]C2([C])[C][C]C([C][C]2C1[C])=C([C])[C];202.1665:[C]=1[C][C]C2([C])[C][C]C([C][C]2C1[C])=C([C])[C] 218.167065324 CNP0304935 C15H22O 79.0215:[C5H5O-2H]+;79.054:[C6H8-H]+;81.0696:[C6H9]+;83.0869:[C6H9+H]+H+;91.0547:[C7H9-2H]+;93.0695:[C7H9]+;95.0855:[C7H11]+;105.0693:[C8H11-2H]+;107.086:[C8H12-H]+;109.102:[C8H12]+H+;111.0806:[C7H10O]+H+;119.0877:[C9H13-2H]+;121.1007:[C9H14-H]+;123.0804:[C8H10O]+H+;133.1011:[C10H14-H]+;135.1169:[C10H16-H]+;159.117:[C12H17-2H]+;161.1318:[C12H17]+;163.1127:[C11H16O-H]+;173.132:[C13H19-2H]+;201.163:[C15H22-H]+;202.1665:[C15H22]+ UHFFFAOYSA LLUFBBLIDQULSW 678.9929427970318 79.0215_146.9;79.054_193.9;81.0696_323.2;83.0869_323.2;91.0547_734.6;93.0695_323.2;95.0855_293.8;105.0693_470.1;107.086_208.6;109.102_199.8;111.0806_675.8;119.0877_138.1;121.1007_352.6;123.0804_117.5;133.1011_249.8;135.1169_185.1;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 22 59 623 623_CNP0304935 0.8505827344033937 0.6061568725781893 InChI=1S/C15H22O/c1-10-5-6-12-11(2)13-7-8-14(3,4)15(12,9-10)16-13/h9,13H,5-8H2,1-4H3 1504.0;1404.0;1404.0;1768.0;1504.0;1404.0;1516.0;1516.0;1404.0;1392.0;1404.0;696.0;1392.0;1516.0;1404.0;820.0;1404.0;720.0;1504.0;1616.0;1516.0;1416.0;1404.0 2 79.054:C([C])(=[C][C])[C][C];81.0696:C([C])(=[C][C])[C][C];83.0869:[C]([C][C])[C]([C])[C];91.0547:C([C])([C])=[C][C][C][C];93.0695:[C][C][C]C([C])=[C][C];95.0855:[C][C][C]C([C])=[C][C];107.086:[C]([C]C([C])=[C])[C]=[C][C];109.102:C([C])([C])=[C][C][C]([C])[C];111.0806:[C]([C])O[C]C([C])([C])[C];119.0877:C([C])([C])=[C][C]C([C])=[C][C];121.1007:[C]([C]C([C])=[C])[C]=C([C])[C];123.0804:C([C])([C])=[C][C]([C]([C])[C])[O];130.0752:[C]1[C]C([C])=[C][C]C1=C([C])[C];131.0856:[C]1[C]C([C])=[C][C]C1=C([C])[C];133.1011:[C]1[C]C([C])=[C][C]C1=C([C])[C];135.1169:[C]([C]C([C])=[C])[C]=C([C])[C][C];145.1013:[C]1[C]C([C])=[C][C]C1=C([C])[C][C];159.117:[C]1[C]C([C])=[C][C]C1=C([C])[C][C][C];161.1318:C([C])([C])=[C][C](C([C])=[C][C])[C]([C])[C];163.1127:[C]1[C]C([C])=[C][C]2C1=C([C])[C]([C])O2;173.132:[C]1[C][C]C([C])=[C][C]([C]=[C][C])C1([C])[C];201.163:[C]1[C]C([C])=[C][C]2C1=C([C])[C][C][C]C2([C])[C];202.1665:[C]1[C]C([C])=[C][C]2C1=C([C])[C][C][C]C2([C])[C] 218.167065324 CNP0124146 C15H22O 79.054:[C6H8-H]+;81.0696:[C6H8]+H+;83.0869:[C6H11]+;91.0547:[C7H8-H]+;93.0695:[C7H10-H]+;95.0855:[C7H10]+H+;107.086:[C8H11]+;109.102:[C8H12]+H+;111.0806:[C7H11O]+;119.0877:[C9H11]+;121.1007:[C9H12]+H+;123.0804:[C8H12O-H]+;130.0752:[C10H12-2H]+;131.0856:[C10H12-H]+;133.1011:[C10H12]+H+;135.1169:[C10H14]+H+;145.1013:[C11H14-H]+;159.117:[C12H16-H]+;161.1318:[C12H17]+;163.1127:[C11H14O]+H+;173.132:[C13H18-H]+;201.163:[C15H22-H]+;202.1665:[C15H22]+ UHFFFAOYSA HBZPFOFGXNILSW 678.9794597251843 79.054_193.9;81.0696_323.2;83.0869_323.2;91.0547_734.6;93.0695_323.2;95.0855_293.8;107.086_208.6;109.102_199.8;111.0806_675.8;119.0877_138.1;121.1007_352.6;123.0804_117.5;130.0752_135.2;131.0856_293.8;133.1011_249.8;135.1169_185.1;145.1013_617.0;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 23 59 623 623_CNP0124146 0.7620722925267179 0.6061103083242375 InChI=1S/C15H22O/c1-9-5-4-6-15-7-10-11(13(10,2)8-15)12(16)14(9,15)3/h9-11H,4-8H2,1-3H3 1492.0;1392.0;1392.0;1392.0;1392.0;1539.0;1539.0;1592.0;1392.0;1439.0;1392.0;696.0;1392.0;1244.0;1592.0;843.0;1392.0;743.0;1392.0;1639.0;1539.0;1439.0;1392.0 2 79.054:[C]1[C][C][C][C]1[C];81.0696:[C]1([C])[C]C1([C])[C];83.0869:[C]([C])[C]([C])[C][C];93.0695:[C]1[C]C1([C])[C][C][C];95.0855:[C]1[C][C]([C])[C][C]1[C];105.0693:[C]12[C][C]([C])[C]C1([C])[C]2;107.086:[C]12[C][C]([C])[C]C1([C])[C]2;109.102:[C]([C])[C]1[C][C][C]([C])[C]1;111.0806:[C]([C])([C])[C]([C])C([C])=O;119.0877:[C]([C])[C]1[C][C]2[C]C2([C])[C]1;121.1007:[C]([C])[C]1[C][C]2[C]C2([C])[C]1;123.0804:[C]1([C]C1([C])[C])C([C][C])=O;130.0752:[C]12[C][C]3[C]C1([C])[C]2[C][C]3[C];131.0856:[C]12[C][C]3[C]C1([C])[C]2[C][C]3[C];133.1011:[C]12[C][C]3[C]C1([C])[C]2[C][C]3[C];135.1169:[C][C][C][C]([C])[C]C1([C])[C][C]1;145.1013:[C]12[C]C3([C])[C]C1([C])[C]2[C][C]3[C];159.117:[C]([C])C12[C][C]3[C]([C][C]1[C])C3([C])[C]2;161.1318:[C]([C])C12[C][C]3[C]([C][C]1[C])C3([C])[C]2;163.1127:[C]12[C]C3([C])[C]C1([C])[C]2C([C]3[C])=O;173.132:[C]1[C][C]C2([C][C]3[C]C3([C])[C]2)[C]([C])[C]1;201.163:[C]1[C][C]C23[C][C]4[C]([C]C2([C])[C]1[C])C4([C])[C]3;202.1665:[C]1[C][C]C23[C][C]4[C]([C]C2([C])[C]1[C])C4([C])[C]3 218.167065324 CNP0128317 C15H22O 79.054:[C6H8-H]+;81.0696:[C6H9]+;83.0869:[C6H11]+;93.0695:[C7H9]+;95.0855:[C7H10]+H+;105.0693:[C8H11-2H]+;107.086:[C8H11]+;109.102:[C8H12]+H+;111.0806:[C7H10O]+H+;119.0877:[C9H13-2H]+;121.1007:[C9H13]+;123.0804:[C8H10O]+H+;130.0752:[C10H12-2H]+;131.0856:[C10H12-H]+;133.1011:[C10H12]+H+;135.1169:[C10H15]+;145.1013:[C11H14-H]+;159.117:[C12H16-H]+;161.1318:[C12H16]+H+;163.1127:[C11H14O]+H+;173.132:[C13H19-2H]+;201.163:[C15H22-H]+;202.1665:[C15H22]+ UHFFFAOYSA RFMRPDNVGQZVJI 678.9273013262269 79.054_193.9;81.0696_323.2;83.0869_323.2;93.0695_323.2;95.0855_293.8;105.0693_470.1;107.086_208.6;109.102_199.8;111.0806_675.8;119.0877_138.1;121.1007_352.6;123.0804_117.5;130.0752_135.2;131.0856_293.8;133.1011_249.8;135.1169_185.1;145.1013_617.0;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 23 59 623 623_CNP0128317 0.7303746570104812 0.6056911357629413 InChI=1S/C15H22O/c1-12(2)6-5-7-13(3)8-9-15-14(4)10-11-16-15/h6,8,10-11H,5,7,9H2,1-4H3 796.0;1160.0;796.0;348.0;1903.0;1160.0;960.0;1803.0;796.0;696.0;1672.0;2034.0;1803.0;796.0;896.0;2034.0;1803.0;1703.0;2034.0;1903.0;1703.0;348.0;1803.0;1586.0;1486.0 2 79.0215:[c]1[c][c]c([C])o1;79.054:[C][C][C]C([C])=[C];81.0696:[C]([C])C([C])=[C][C];83.0869:[C]([C][C])=C([C])[C];91.0547:[C]([C]=[C][C])[c][c][C];93.0695:[C]([C][C][C][C])=[C][C];95.0855:[C]([C][C][C][C])=[C][C];105.0693:[C]([C]=[C][C])[c]c([C])[c];107.086:[C]([C][C]C([C])=[C])=[C][C];109.102:[C]([C][C]C([C])=[C])=[C][C];111.0806:[C]([C]=C([C])[C])[c]o[c];117.0685:[C]([C]=[C][C])[c]c([C])[c][c];119.0877:[C]([C]=C([C])[C])[c]c([C])[c];121.1007:[C]([C][C]C([C])=[C][C])=[C][C];123.0804:[C]([C]=[C])c1c([C])[c][c]o1;131.0856:[C]([C]=C([C])[C])[c]c([C])[c][c];133.1011:[C]([C])C([C])=[C][C][c]c([C])[c];135.1169:[C]([C])C([C])=[C][C][c]c([C])[c];145.1013:[C]([C])C([C])=[C][C][c]c([C])[c][c];159.117:[C]([C][C]C([C])=[C][C][c][c][C])=[C][C];161.1318:[C]([C][C]C([C])=[C][C][c][c][C])=[C][C];163.1127:[C]([C])C([C])=[C][C]c1c([C])[c][c]o1;173.132:[C]([C][C]C([C])=[C][C][c]c([C])[c])=[C][C];201.163:[C]([C][C]C([C])=[C][C][c]c([C])[c][c])=C([C])[C];202.1665:[C]([C][C]C([C])=[C][C][c]c([C])[c][c])=C([C])[C] 218.167065324 CNP0326447 C15H22O 79.0215:[C5H4O-H]+;79.054:[C6H9-2H]+;81.0696:[C6H10-H]+;83.0869:[C6H11]+;91.0547:[C7H9-2H]+;93.0695:[C7H11-2H]+;95.0855:[C7H11]+;105.0693:[C8H10-H]+;107.086:[C8H12-H]+;109.102:[C8H12]+H+;111.0806:[C7H9O+H]+H+;117.0685:[C9H11-2H]+;119.0877:[C9H12-H]+;121.1007:[C9H14-H]+;123.0804:[C8H8O+2H]+H+;131.0856:[C10H13-2H]+;133.1011:[C10H14-H]+;135.1169:[C10H14]+H+;145.1013:[C11H15-2H]+;159.117:[C12H17-2H]+;161.1318:[C12H17]+;163.1127:[C11H15O]+;173.132:[C13H18-H]+;201.163:[C15H22-H]+;202.1665:[C15H22]+ UHFFFAOYSA CKUQXDUZAWSPOV 678.4577701337652 79.0215_146.9;79.054_193.9;81.0696_323.2;83.0869_323.2;91.0547_734.6;93.0695_323.2;95.0855_293.8;105.0693_470.1;107.086_208.6;109.102_199.8;111.0806_675.8;117.0685_258.6;119.0877_138.1;121.1007_352.6;123.0804_117.5;131.0856_293.8;133.1011_249.8;135.1169_185.1;145.1013_617.0;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 25 59 623 623_CNP0326447 0.7179938977821636 0.6054086895773045 InChI=1S/C15H22O/c1-10(2)6-7-15-12-8-11(12)13(3,4)9-14(15,5)16-15/h6-7,11-12H,1,8-9H2,2-5H3 1244.0;1244.0;796.0;696.0;1504.0;1404.0;796.0;1516.0;1268.0;1504.0;1068.0;1404.0;1504.0;696.0;1044.0;1404.0;820.0;1416.0;696.0;720.0;1268.0;1068.0 2 79.0215:[C](=[C])[C]1[C]([C])O1;79.054:[C]1([C][C]1)[C]([C])[C];81.0696:[C]1([C][C]1)[C]([C])[C];83.0869:[C]1([C][C]1)[C]([C])[C];91.0547:[C](=[C]C(=[C])[C])[C][C];93.0695:[C](=[C]C(=[C])[C])[C][C];95.0855:[C]1([C][C]1)C([C])([C])[C];105.0693:[C](=[C]C(=[C])[C])[C][C][C];107.086:[C](=[C]C(=[C])[C])[C][C][C];109.102:[C]([C])C([C])([C])[C][C][C];111.0806:[C]([C])([C])[C]C1([C])[C]O1;119.0877:[C](=[C]C(=[C])[C])[C][C]([C])[C];121.1007:[C](=[C]C(=[C])[C])[C][C]([C])[C];123.0804:[C](=[C]C(=[C])[C])[C]1[C]([C])O1;133.1011:[C]12[C][C]1[C][C]([C])[C]C2([C])[C];135.1169:[C]12[C][C]1[C][C]([C])[C]C2([C])[C];145.1013:[C](=[C]C(=[C])[C])[C]([C]1[C][C]1)[C][C];159.117:[C](=[C])[C]1[C]2[C][C]2C([C])([C])[C][C]1[C];161.1318:[C](=[C])[C]1[C]2[C][C]2C([C])([C])[C][C]1[C];163.1127:[C](=[C]C(=[C])[C])C1([C]2[C][C]2)[C]([C])O1;201.163:[C](=[C]C(=[C])[C])[C]1[C]2[C][C]2C([C])([C])[C][C]1[C];202.1665:[C](=[C]C(=[C])[C])[C]1[C]2[C][C]2C([C])([C])[C][C]1[C] 218.167065324 CNP0077016 C15H22O 79.0215:[C5H5O-2H]+;79.054:[C6H9-2H]+;81.0696:[C6H10-H]+;83.0869:[C6H10]+H+;91.0547:[C7H8-H]+;93.0695:[C7H8]+H+;95.0855:[C7H12-H]+;105.0693:[C8H10-H]+;107.086:[C8H10]+H+;109.102:[C8H14-H]+;111.0806:[C7H11O]+;119.0877:[C9H11]+;121.1007:[C9H12]+H+;123.0804:[C8H10O]+H+;133.1011:[C10H15-2H]+;135.1169:[C10H15]+;145.1013:[C11H14-H]+;159.117:[C12H17-2H]+;161.1318:[C12H17]+;163.1127:[C11H14O]+H+;201.163:[C15H22-H]+;202.1665:[C15H22]+ UHFFFAOYSA JEWBTTPLZBTNTA 678.1413913757228 79.0215_146.9;79.054_193.9;81.0696_323.2;83.0869_323.2;91.0547_734.6;93.0695_323.2;95.0855_293.8;105.0693_470.1;107.086_208.6;109.102_199.8;111.0806_675.8;119.0877_138.1;121.1007_352.6;123.0804_117.5;133.1011_249.8;135.1169_185.1;145.1013_617.0;159.117_617.0;161.1318_132.2;163.1127_167.5;201.163_999.0;202.1665_211.6 22 59 623 623_CNP0077016 0.7506196799076409 0.6040491305364383 InChI=1S/C15H22O/c1-10-6-7-15-8-12(10)14(3,9-16)13(15)5-4-11(15)2/h6,9,11-13H,4-5,7-8H2,1-3H3 1492.0;1392.0;1392.0;1392.0;1244.0;1392.0;1244.0;796.0;1492.0;1392.0;696.0;1392.0;796.0;1592.0;843.0;1392.0;743.0;1392.0;1244.0;1044.0;1044.0 2 79.054:[C]([C]=[C][C])[C][C];81.0696:[C][C]=C([C])[C][C];83.0869:[C]([C])([C])[C]([C])[C];93.0695:C([C])(=[C])[C][C][C][C];95.0855:[C]([C])([C])[C]([C])[C][C];107.086:[C]([C]=[C][C])[C][C]([C])[C];109.102:[C]([C])([C])C([C])([C])[C][C];111.0806:[C]([C])C([C])([C]=O)[C][C];119.0877:[C]1[C]=C([C])[C][C][C]1[C][C];121.1007:[C]1[C]=C([C])[C][C][C]1[C][C];123.0804:C([C])(=[C])[C]([C])[C]([C])[C]=O;131.0856:[C]1[C]=C([C])[C]2[C][C]1[C][C]2[C];133.1011:[C]1[C]=C([C])[C]2[C][C]1[C][C]2[C];135.1169:[C]1[C][C]([C])[C]2[C][C][C]([C])[C]12;145.1013:[C]1[C][C]([C])C2([C][C]=[C][C][C]2)[C]1;159.117:[C]1[C]=C([C])[C]2[C]C1([C][C])[C][C]2[C];161.1318:[C]1[C][C]([C])C2([C][C]=C([C])[C][C]2)[C]1;163.1127:[C]1[C]=C([C])[C]2[C][C]1[C]C2([C])[C]=O;173.132:[C]1[C][C]([C])C23[C][C]=[C][C]([C]2)[C]([C])[C]13;201.163:[C]1[C][C]([C])C23[C][C]=C([C])[C]([C]2)C([C])([C])[C]13;202.1665:[C]1[C][C]([C])C23[C][C]=C([C])[C]([C]2)C([C])([C])[C]13 218.167065324 CNP0175037 C15H22O 79.054:[C6H8-H]+;81.0696:[C6H9]+;83.0869:[C6H10]+H+;93.0695:[C7H9]+;95.0855:[C7H11]+;107.086:[C8H12-H]+;109.102:[C8H13]+;111.0806:[C7H10O]+H+;119.0877:[C9H13-2H]+;121.1007:[C9H13]+;123.0804:[C8H11O]+;131.0856:[C10H13-2H]+;133.1011:[C10H13]+;135.1169:[C10H15]+;145.1013:[C11H15-2H]+;159.117:[C12H17-2H]+;161.1318:[C12H18-H]+;163.1127:[C11H14O]+H+;173.132:[C13H18-H]+;201.163:[C15H22-H]+;202.1665:[C15H22]+ UHFFFAOYSA IIRSXUDXJJMDJP 676.6184973778284 79.054_193.9;81.0696_323.2;83.0869_323.2;93.0695_323.2;95.0855_293.8;107.086_208.6;109.102_199.8;111.0806_675.8;119.0877_138.1;121.1007_352.6;123.0804_117.5;131.0856_293.8;133.1011_249.8;135.1169_185.1;145.1013_617.0;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 21 59 623 623_CNP0175037 0.8374739885476136 0.6030803589111143 InChI=1S/C15H22O/c1-9(2)11-5-13-14(3,8-12(11)16)6-10-7-15(10,13)4/h10,13H,5-8H2,1-4H3 1244.0;1539.0;1392.0;1392.0;1244.0;1044.0;1144.0;1244.0;1244.0;796.0;1044.0;696.0;796.0;696.0;1244.0;1244.0;843.0;796.0;743.0;1308.0;1408.0;796.0 2 79.0215:[C]([C])=[C]C([C])=O;79.054:C([C])([C])=[C][C][C];81.0696:[C]([C])C([C])([C])[C];83.0869:[C]([C][C]([C])[C])[C];91.0547:[C]12[C][C][C]C2([C])[C]1;93.0695:[C]12[C][C][C]C2([C])[C]1;95.0855:[C]12[C][C][C]C2([C])[C]1;105.0693:[C]12[C][C][C]([C])C2([C])[C]1;107.086:[C]12[C][C]([C])[C]C2([C])[C]1;109.102:[C]12[C][C]([C])[C]C2([C])[C]1;111.0806:C([C])([C])=C([C])C([C])=O;119.0877:[C]12[C][C]([C])[C]([C])C2([C])[C]1;121.1007:[C]12[C][C]([C])[C]([C])C2([C])[C]1;123.0804:[C]1[C][C]C([C])([C])[C]C1=O;133.1011:[C]12[C][C]([C])[C]([C][C])C2([C])[C]1;135.1169:[C]12[C]C([C])([C])[C]([C])C2([C])[C]1;159.117:[C]([C])=[C][C][C]1[C]([C])[C][C]2[C]C21[C];161.1318:[C]([C])=[C][C][C]1[C]([C])[C][C]2[C]C21[C];163.1127:C([C])([C])=C1[C][C]C([C])([C])[C]C1=O;173.132:[C]([C])=[C][C][C]1C([C])([C][C]2[C]C21[C])[C];201.163:C([C])([C])=C1[C][C]2C([C])([C][C]3[C]C32[C])[C][C]1;202.1665:C([C])([C])=C1[C][C]2C([C])([C][C]3[C]C32[C])[C][C]1 218.167065324 CNP0367077 C15H22O 79.0215:[C5H5O-2H]+;79.054:[C6H8-H]+;81.0696:[C6H9]+;83.0869:[C6H10]+H+;91.0547:[C7H9-2H]+;93.0695:[C7H9]+;95.0855:[C7H9+H]+H+;105.0693:[C8H11-2H]+;107.086:[C8H12-H]+;109.102:[C8H12]+H+;111.0806:[C7H10O]+H+;119.0877:[C9H13-2H]+;121.1007:[C9H14-H]+;123.0804:[C8H10O]+H+;133.1011:[C10H14-H]+;135.1169:[C10H16-H]+;159.117:[C12H17-2H]+;161.1318:[C12H17]+;163.1127:[C11H16O-H]+;173.132:[C13H19-2H]+;201.163:[C15H22-H]+;202.1665:[C15H22]+ UHFFFAOYSA NLBIJGCDYLISQQ 675.5333392867193 79.0215_146.9;79.054_193.9;81.0696_323.2;83.0869_323.2;91.0547_734.6;93.0695_323.2;95.0855_293.8;105.0693_470.1;107.086_208.6;109.102_199.8;111.0806_675.8;119.0877_138.1;121.1007_352.6;123.0804_117.5;133.1011_249.8;135.1169_185.1;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 22 59 623 623_CNP0367077 0.8266573549754304 0.602901395262589 InChI=1S/C15H22O/c1-10(2)13-7-5-6-12-9-15(16-4)11(3)8-14(12)13/h8-10,13H,5-7H2,1-4H3 1772.0;1572.0;1244.0;796.0;1256.0;1572.0;1772.0;1056.0;1256.0;1572.0;1572.0;1572.0;1156.0;1056.0;1256.0;1324.0;1572.0;1256.0;1056.0;1056.0;1256.0;1224.0;808.0;708.0;808.0;1056.0;1256.0;696.0;808.0 2 79.0215:[c]([c])c([c])O[C];79.054:[C]1[C][C][C][c][c]1;81.0696:[C][C][C][C][C][C];83.0869:[C]([C])[C][C]([C])[C];91.0547:c1([C])[c][c][c][c][c]1;93.0695:[C]1[C][C][C][c]c1[c];95.0855:[C]1[C][C][C][c]c1[c];103.0529:c1([C])[c][c]c([C])[c][c]1;105.0693:c1([C])[c][c]c([C])[c][c]1;107.086:[C]1[C][C][C]([C][C])[c][c]1;109.102:[C]([C])[C]([C]([C])[C])[c][c];111.0806:[C]([C][C])[c][c][c]O[C];115.054:[C]([C])c1[c][c]c([C])[c][c]1;117.0685:[C]([C])c1[c][c]c([C])[c][c]1;119.0877:[C]([C])c1[c][c]c([C])[c][c]1;121.1007:[C]1[C][C][C]([C]([C])[C])[c][c]1;123.0804:[C]([C])[c][c]c([c][C])O[C];128.0624:[C]([C][C])c1[c][c]c([C])[c][c]1;130.0752:[C]([C][C])c1[c][c]c([C])[c][c]1;131.0856:[C]([C][C])c1[c][c]c([C])[c][c]1;133.1011:[C]([C][C])c1[c][c]c([C])[c][c]1;135.1169:[C]1[C][C][C]([C]([C])[C])c([c])[c]1;142.0793:[C]1[C][C][C]c2[c]c([C])[c][c]c12;143.0856:[C]1[C][C][C]c2[c]c([C])[c][c]c12;145.1013:[C]1[C][C][C]c2[c]c([C])[c][c]c12;159.117:[C]([C])([C])[C]c1[c]c([C])[c][c]c1[C];161.1318:[C]([C])([C])[C]c1[c]c([C])[c][c]c1[C];163.1127:[C]([C][C])c1[c]c(c([C])[c][c]1)O[C];173.132:[C]1[C][C][C]([C][C])c2[c]c([C])[c][c]c12 218.167065324 CNP0287727 C15H22O 79.0215:[C5H5O-2H]+;79.054:[C6H7]+;81.0696:[C6H11-2H]+;83.0869:[C6H12-H]+;91.0547:[C7H4+2H]+H+;93.0695:[C7H8]+H+;95.0855:[C7H8+2H]+H+;103.0529:[C8H6]+H+;105.0693:[C8H6+2H]+H+;107.086:[C8H11]+;109.102:[C8H13]+;111.0806:[C7H10O]+H+;115.054:[C9H8-H]+;117.0685:[C9H8]+H+;119.0877:[C9H8+2H]+H+;121.1007:[C9H14-H]+;123.0804:[C8H11O]+;128.0624:[C10H10-2H]+;130.0752:[C10H10]+;131.0856:[C10H10]+H+;133.1011:[C10H10+2H]+H+;135.1169:[C10H15]+;142.0793:[C11H11-H]+;143.0856:[C11H11]+;145.1013:[C11H11+H]+H+;159.117:[C12H14]+H+;161.1318:[C12H14+2H]+H+;163.1127:[C11H14O]+H+;173.132:[C13H15+H]+H+ UHFFFAOYSA PBBFBIMYYMRLNN 675.3328752700872 79.0215_146.9;79.054_193.9;81.0696_323.2;83.0869_323.2;91.0547_734.6;93.0695_323.2;95.0855_293.8;103.0529_155.7;105.0693_470.1;107.086_208.6;109.102_199.8;111.0806_675.8;115.054_173.4;117.0685_258.6;119.0877_138.1;121.1007_352.6;123.0804_117.5;128.0624_352.6;130.0752_135.2;131.0856_293.8;133.1011_249.8;135.1169_185.1;142.0793_132.2;143.0856_126.3;145.1013_617.0;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0 29 59 623 623_CNP0287727 0.7165396091550782 0.6016269283127504 InChI=1S/C15H22O/c1-11-7-9-14(3,10-13(11)16)15(4)8-5-6-12(15)2/h7H,2,5-6,8-10H2,1,3-4H3 1244.0;796.0;696.0;896.0;1244.0;348.0;1244.0;1244.0;1044.0;1044.0;1144.0;796.0;896.0;1244.0;1244.0;843.0;796.0;348.0;743.0;1244.0;796.0 2 79.0215:[C][C]=[C]C([C])=O;79.054:[C]1[C][C][C]C1=[C];81.0696:[C]1[C][C][C]C1=[C];83.0869:[C]1[C][C][C]C1=[C];93.0695:[C]([C]=[C][C])[C]([C])[C];95.0855:[C]1[C][C][C]([C])C1=[C];105.0693:[C]1[C][C]C([C])(C1=[C])[C];107.086:[C]1[C][C]C([C])(C1=[C])[C];109.102:[C]1[C][C]C([C])(C1=[C])[C];111.0806:[C]1[C]=[C]C([C][C]1[C])=O;119.0877:[C]1[C][C]C([C])(C1=[C])[C][C];121.1007:[C]1[C][C]C([C])(C1=[C])[C][C];123.0804:[C]1[C]=C([C])C([C][C]1[C])=O;133.1011:[C]1[C][C]C([C])(C1=[C])[C]([C])[C];135.1169:[C]1[C][C]C([C])(C1=[C])[C]([C])[C];159.117:[C]1[C][C]C([C])(C1=[C])[C]([C])[C][C]=[C];161.1318:[C]1[C][C]C([C])(C1=[C])[C]([C])[C][C]=[C];163.1127:[C]1[C]=C([C])C([C]C1([C])[C]([C])[C])=O;173.132:[C]1[C][C]C([C])(C1=[C])C([C])([C][C]=[C])[C];201.163:[C]1[C][C]C([C])(C1=[C])C2([C])[C][C]=C([C])[C][C]2;202.1665:[C]1[C][C]C([C])(C1=[C])C2([C])[C][C]=C([C])[C][C]2 218.167065324 CNP0281700 C15H22O 79.0215:[C5H5O-2H]+;79.054:[C6H8-H]+;81.0696:[C6H8]+H+;83.0869:[C6H8+2H]+H+;93.0695:[C7H11-2H]+;95.0855:[C7H11]+;105.0693:[C8H11-2H]+;107.086:[C8H11]+;109.102:[C8H11+H]+H+;111.0806:[C7H8O+2H]+H+;119.0877:[C9H13-2H]+;121.1007:[C9H14-H]+;123.0804:[C8H11O]+;133.1011:[C10H15-2H]+;135.1169:[C10H16-H]+;159.117:[C12H17-2H]+;161.1318:[C12H17]+;163.1127:[C11H16O-H]+;173.132:[C13H19-2H]+;201.163:[C15H22-H]+;202.1665:[C15H22]+ UHFFFAOYSA WIHJPPIUATXOOD 673.9052961726856 79.0215_146.9;79.054_193.9;81.0696_323.2;83.0869_323.2;93.0695_323.2;95.0855_293.8;105.0693_470.1;107.086_208.6;109.102_199.8;111.0806_675.8;119.0877_138.1;121.1007_352.6;123.0804_117.5;133.1011_249.8;135.1169_185.1;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 21 59 623 623_CNP0281700 0.8926817497789143 0.5998848815294314 InChI=1S/C15H22O/c1-9-4-6-13(2)11(8-16)12-10-5-7-15(9,13)14(10,12)3/h8-12H,4-7H2,1-3H3 1492.0;1392.0;1392.0;1392.0;1392.0;1244.0;1244.0;1044.0;1492.0;1392.0;696.0;1392.0;796.0;1592.0;843.0;1392.0;743.0;1392.0;1244.0;1044.0;1144.0 2 79.054:[C]1[C][C][C]([C])[C]1;81.0696:[C][C][C]1[C][C]1[C];83.0869:[C]([C])[C][C]([C])[C];93.0695:[C]1([C])[C]C1([C])[C][C];95.0855:[C]([C])([C])[C][C]([C])[C];107.086:[C]1[C][C][C]([C])[C]1[C][C];109.102:[C]([C])([C])[C]([C])[C]([C])[C];111.0806:[C]([C])[C]([C])[C]([C]=O)[C];119.0877:[C]1[C][C]2[C]C2([C])[C]1[C][C];121.1007:[C]1[C][C]2[C]C2([C])[C]1[C][C];123.0804:[C][C][C]1[C]([C][C]=O)[C]1[C];131.0856:[C]1[C][C]2[C]3[C][C]([C])[C]1C23[C];133.1011:[C]1[C][C]2[C]3[C][C]([C])[C]1C23[C];135.1169:[C]1[C][C]2[C]3[C][C]([C])[C]1C23[C];145.1013:[C]1[C][C]2[C]3[C]C([C])([C])[C]1C23[C];159.117:[C]1[C][C]C2([C][C][C]3[C]C32[C])[C]1[C];161.1318:[C]1[C][C]C2([C][C][C]3[C]C32[C])[C]1[C];163.1127:[C]1[C][C]2[C]3[C]([C]=O)[C]([C])[C]1C23[C];173.132:[C]1[C][C]C23[C][C][C]4[C]([C]C12[C])C43[C];201.163:[C]1[C][C]([C])C23[C][C][C]4[C]([C]([C])C12[C])C43[C];202.1665:[C]1[C][C]([C])C23[C][C][C]4[C]([C]([C])C12[C])C43[C] 218.167065324 CNP0221860 C15H22O 79.054:[C6H8-H]+;81.0696:[C6H9]+;83.0869:[C6H10]+H+;93.0695:[C7H9]+;95.0855:[C7H11]+;107.086:[C8H12-H]+;109.102:[C8H13]+;111.0806:[C7H10O]+H+;119.0877:[C9H13-2H]+;121.1007:[C9H13]+;123.0804:[C8H11O]+;131.0856:[C10H13-2H]+;133.1011:[C10H13]+;135.1169:[C10H13+H]+H+;145.1013:[C11H15-2H]+;159.117:[C12H17-2H]+;161.1318:[C12H17]+;163.1127:[C11H14O]+H+;173.132:[C13H18-H]+;201.163:[C15H22-H]+;202.1665:[C15H22]+ UHFFFAOYSA HUSMGHRPGAFFHG 671.953963048765 79.054_193.9;81.0696_323.2;83.0869_323.2;93.0695_323.2;95.0855_293.8;107.086_208.6;109.102_199.8;111.0806_675.8;119.0877_138.1;121.1007_352.6;123.0804_117.5;131.0856_293.8;133.1011_249.8;135.1169_185.1;145.1013_617.0;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 21 59 623 623_CNP0221860 0.7300656573162518 0.5989216107392644 InChI=1S/C15H22O/c1-10(2)12-5-6-13-8-14(16)7-11(3)15(13,4)9-12/h8,11-12H,1,5-7,9H2,2-4H3 1592.0;1244.0;796.0;696.0;1408.0;796.0;1244.0;1244.0;1044.0;1044.0;1144.0;696.0;1308.0;1244.0;1408.0;843.0;1308.0;743.0;696.0;1244.0;1044.0;960.0 2 79.0215:[C]([C])[C]=[C][C]=O;79.054:[C][C][C]([C])[C]=[C];81.0696:C(=[C])([C])[C]([C])[C];83.0869:C(=[C])([C])[C]([C])[C];93.0695:[C]1[C][C][C][C]([C])[C]1;95.0855:[C][C][C]([C])C(=[C])[C];105.0693:[C]1[C][C][C][C]([C])C1=[C];107.086:[C]1[C][C][C][C]([C])C1=[C];109.102:[C]1[C][C][C][C]([C])C1=[C];111.0806:[C]([C])([C]C([C])=O)[C][C];119.0877:[C]1[C][C]([C][C]([C])[C]1)[C]=[C];121.1007:[C]1[C][C]([C][C]([C])[C]1)[C]=[C];123.0804:[C]1([C])[C]C([C]=[C][C]1[C])=O;131.0856:[C]1[C][C]([C][C]([C])C1=[C])[C]=[C];133.1011:[C]1[C][C]([C][C]([C])C1=[C])[C]=[C];135.1169:[C]1[C][C]([C][C]([C])[C]1)C(=[C])[C];159.117:[C]1[C][C]([C]C([C])([C][C])C1=[C])[C]=[C];161.1318:[C]1[C][C]([C]C([C])([C][C])C1=[C])[C]=[C];163.1127:[C]1[C][C][C]C2([C])[C][C]C([C]=C12)=O;173.132:[C]1[C][C]([C]C([C])([C]([C])[C])C1=[C])[C]=[C];201.163:[C]1[C][C]([C]C2([C])[C]([C])[C][C][C]=C12)C(=[C])[C];202.1665:[C]1[C][C]([C]C2([C])[C]([C])[C][C][C]=C12)C(=[C])[C] 218.167065324 CNP0135408 C15H22O 79.0215:[C5H5O-2H]+;79.054:[C6H9-2H]+;81.0696:[C6H10-H]+;83.0869:[C6H10]+H+;93.0695:[C7H10-H]+;95.0855:[C7H12-H]+;105.0693:[C8H11-2H]+;107.086:[C8H11]+;109.102:[C8H11+H]+H+;111.0806:[C7H10O]+H+;119.0877:[C9H12-H]+;121.1007:[C9H12]+H+;123.0804:[C8H10O]+H+;131.0856:[C10H13-2H]+;133.1011:[C10H13]+;135.1169:[C10H15]+;159.117:[C12H17-2H]+;161.1318:[C12H17]+;163.1127:[C11H14O]+H+;173.132:[C13H19-2H]+;201.163:[C15H22-H]+;202.1665:[C15H22]+ UHFFFAOYSA WTOYNNBCKUYIKC 670.8749666531705 79.0215_146.9;79.054_193.9;81.0696_323.2;83.0869_323.2;93.0695_323.2;95.0855_293.8;105.0693_470.1;107.086_208.6;109.102_199.8;111.0806_675.8;119.0877_138.1;121.1007_352.6;123.0804_117.5;131.0856_293.8;133.1011_249.8;135.1169_185.1;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 22 59 623 623_CNP0135408 0.9226525373480224 0.5983845650768098 InChI=1S/C15H22O/c1-10-13-5-4-12(9-16)15(13)7-6-11(8-15)14(10,2)3/h9,11-13H,1,4-8H2,2-3H3 1592.0;1392.0;1392.0;1492.0;1244.0;1392.0;1244.0;796.0;1492.0;1392.0;1308.0;1392.0;796.0;1244.0;843.0;1044.0;743.0;1392.0;1244.0;1044.0;1144.0 2 79.054:C(=[C])([C])[C]([C])[C];81.0696:[C](=[C])C([C])([C])[C];83.0869:[C]([C])([C])[C]([C])[C];93.0695:C(=[C])([C])C([C])([C])[C];95.0855:[C](=[C])C([C])([C])[C][C];107.086:C(=[C])([C][C])C([C])([C])[C];109.102:[C](=[C])C([C])([C])[C]([C])[C];111.0806:[C]([C])[C]([C])[C]([C])[C]=O;119.0877:[C]1[C][C]C2([C][C][C][C]2)[C]1;121.1007:[C]1[C][C]C2([C][C][C][C]2)[C]1;123.0804:[C]([C])([C]=O)C([C])([C])[C][C];131.0856:[C]1[C][C]2[C][C]1[C]C(=[C])[C]2[C];133.1011:[C]1[C][C]2[C][C]1[C]C(=[C])[C]2[C];135.1169:[C]1[C][C]2[C][C]1[C]C(=[C])[C]2[C];145.1013:[C]1[C][C]C2([C][C][C][C]2)[C]1[C]=[C];159.117:[C]1[C][C][C]2[C][C]C([C])([C])C(=[C])[C]12;161.1318:[C]1[C][C]2[C][C]1[C]([C])C(=[C])C2([C])[C];163.1127:[C]1[C][C]([C]=O)C2([C][C][C][C]2)[C]1[C];173.132:[C]1[C][C]C23[C][C][C]([C]2)[C]([C])C(=[C])[C]13;201.163:[C]1[C][C]([C])C23[C][C][C]([C]2)C([C])([C])C(=[C])[C]13;202.1665:[C]1[C][C]([C])C23[C][C][C]([C]2)C([C])([C])C(=[C])[C]13 218.167065324 CNP0213685 C15H22O 79.054:[C6H9-2H]+;81.0696:[C6H9]+;83.0869:[C6H11]+;93.0695:[C7H10-H]+;95.0855:[C7H11]+;107.086:[C8H12-H]+;109.102:[C8H13]+;111.0806:[C7H10O]+H+;119.0877:[C9H13-2H]+;121.1007:[C9H13]+;123.0804:[C8H11O]+;131.0856:[C10H13-2H]+;133.1011:[C10H13]+;135.1169:[C10H13+H]+H+;145.1013:[C11H15-2H]+;159.117:[C12H17-2H]+;161.1318:[C12H18-H]+;163.1127:[C11H14O]+H+;173.132:[C13H18-H]+;201.163:[C15H22-H]+;202.1665:[C15H22]+ UHFFFAOYSA ONCLDGVLVUPPIN 670.2734012989905 79.054_193.9;81.0696_323.2;83.0869_323.2;93.0695_323.2;95.0855_293.8;107.086_208.6;109.102_199.8;111.0806_675.8;119.0877_138.1;121.1007_352.6;123.0804_117.5;131.0856_293.8;133.1011_249.8;135.1169_185.1;145.1013_617.0;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 21 59 623 623_CNP0213685 0.7618016173634065 0.5972099868059434 InChI=1S/C15H22O/c1-10-5-6-13(2)9-12(10)14(3)7-11(16)8-15(13,14)4/h12H,1,5-9H2,2-4H3 1492.0;1392.0;1392.0;1244.0;1044.0;1144.0;1244.0;1244.0;796.0;796.0;696.0;796.0;696.0;1244.0;843.0;1492.0;743.0;1392.0;1492.0;1392.0 2 79.054:C(=[C])([C])[C][C][C];81.0696:C(=[C])([C])[C][C][C];83.0869:[C]([C])([C])[C]([C])[C];91.0547:[C]1[C]C(=[C])[C][C][C]1;93.0695:[C]1[C]C(=[C])[C][C][C]1;95.0855:[C]1[C]C(=[C])[C][C][C]1;107.086:[C]1[C]C(=[C])[C][C][C]1[C];109.102:[C]1[C]C(=[C])[C][C][C]1[C];111.0806:C1([C][C]([C])[C]([C])[C]1)=O;121.1007:[C]1[C]C([C])([C])[C]([C])[C]1[C];123.0804:C(=[C])([C])[C][C]([C])[C][C]=O;133.1011:[C](=[C])[C]1[C][C]([C])[C]([C])[C]1[C];135.1169:C(=[C])([C])[C]([C][C]([C])[C])[C][C];145.1013:[C]1[C]C(=[C])[C]2[C][C]1[C]([C])[C]2[C];159.117:[C]1[C]C(=[C])[C]2[C][C]1[C]([C])C2([C])[C];161.1318:[C]1[C]C(=[C])[C]2[C]C1([C])[C]([C])[C]2[C];163.1127:C1([C]C2([C])[C][C][C]([C])C2([C])[C]1)=O;173.132:[C]1[C]C(=[C])[C]2[C][C]1C([C])([C])C2([C])[C];201.163:[C]1[C]C(=[C])[C]2[C]C1([C])C3([C])[C][C][C]C23[C];202.1665:[C]1[C]C(=[C])[C]2[C]C1([C])C3([C])[C][C][C]C23[C] 218.167065324 CNP0223144 C15H22O 79.054:[C6H8-H]+;81.0696:[C6H8]+H+;83.0869:[C6H10]+H+;91.0547:[C7H9-2H]+;93.0695:[C7H9]+;95.0855:[C7H9+H]+H+;107.086:[C8H12-H]+;109.102:[C8H12]+H+;111.0806:[C7H10O]+H+;121.1007:[C9H14-H]+;123.0804:[C8H10O]+H+;133.1011:[C10H14-H]+;135.1169:[C10H15]+;145.1013:[C11H15-2H]+;159.117:[C12H17-2H]+;161.1318:[C12H18-H]+;163.1127:[C11H16O-H]+;173.132:[C13H19-2H]+;201.163:[C15H22-H]+;202.1665:[C15H22]+ UHFFFAOYSA QDOQZVPLNFNMPI 668.9577113252618 79.054_193.9;81.0696_323.2;83.0869_323.2;91.0547_734.6;93.0695_323.2;95.0855_293.8;107.086_208.6;109.102_199.8;111.0806_675.8;121.1007_352.6;123.0804_117.5;133.1011_249.8;135.1169_185.1;145.1013_617.0;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 20 59 623 623_CNP0223144 0.7590776664160725 0.5959681601059835 InChI=1S/C15H22O/c1-9-5-6-15-8-11(9)14(3,4)13(15)7-12(16)10(15)2/h5,10-11,13H,6-8H2,1-4H3 1492.0;1392.0;1392.0;1392.0;1244.0;1044.0;1244.0;796.0;1492.0;1392.0;796.0;1392.0;1244.0;1856.0;843.0;1392.0;743.0;1392.0;1244.0;1044.0;1144.0 2 79.054:[C]([C]=[C][C])[C][C];81.0696:[C]([C]=[C][C])[C][C];83.0869:[C]([C])C([C])([C])[C];93.0695:C([C])(=[C])[C][C][C][C];95.0855:C([C])(=[C])[C][C]([C])[C];107.086:C([C])(=[C])[C]C([C])([C])[C];109.102:C([C])(=[C])[C]C([C])([C])[C];111.0806:[C]([C])(C([C])=O)[C]([C])[C];119.0877:[C]([C])[C]1[C][C]C([C])([C])[C]1;121.1007:C([C])(=[C])[C][C][C]([C])[C][C];123.0804:[C]([C]=[C][C])[C][C]([C])[C]=O;131.0856:[C]1[C]=[C][C]2[C][C]1[C]C2([C])[C];133.1011:[C]1[C]=[C][C]2[C][C]1[C]C2([C])[C];135.1169:[C]1[C]=[C][C]2[C][C]1[C]C2([C])[C];145.1013:[C]1[C]=[C][C]2[C][C]1[C]([C])C2([C])[C];159.117:[C]1[C]=[C][C]2[C]C1([C][C])[C]C2([C])[C];161.1318:[C]1[C]=C([C])[C]2[C][C]1[C]([C])C2([C])[C];163.1127:[C]1([C])C([C][C]2C([C])([C])[C][C][C]12)=O;173.132:[C]1[C]=[C][C]2[C]C1([C][C])[C]([C])C2([C])[C];201.163:[C]1[C]=C([C])[C]2[C]C13[C]([C])[C][C][C]3C2([C])[C];202.1665:[C]1[C]=C([C])[C]2[C]C13[C]([C])[C][C][C]3C2([C])[C] 218.167065324 CNP0222742 C15H22O 79.054:[C6H8-H]+;81.0696:[C6H8]+H+;83.0869:[C6H10]+H+;93.0695:[C7H9]+;95.0855:[C7H11]+;107.086:[C8H12-H]+;109.102:[C8H12]+H+;111.0806:[C7H10O]+H+;119.0877:[C9H13-2H]+;121.1007:[C9H13]+;123.0804:[C8H10O]+H+;131.0856:[C10H13-2H]+;133.1011:[C10H13]+;135.1169:[C10H13+H]+H+;145.1013:[C11H15-2H]+;159.117:[C12H17-2H]+;161.1318:[C12H18-H]+;163.1127:[C11H16O-H]+;173.132:[C13H19-2H]+;201.163:[C15H22-H]+;202.1665:[C15H22]+ UHFFFAOYSA QGZLQHVSALKXDZ 667.5666938181523 79.054_193.9;81.0696_323.2;83.0869_323.2;93.0695_323.2;95.0855_293.8;107.086_208.6;109.102_199.8;111.0806_675.8;119.0877_138.1;121.1007_352.6;123.0804_117.5;131.0856_293.8;133.1011_249.8;135.1169_185.1;145.1013_617.0;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 21 59 623 623_CNP0222742 0.8342361999565052 0.5898676768886583 InChI=1S/C15H22O/c1-11-5-4-6-12(2)9-15-14(8-7-11)13(3)10-16-15/h6,10-11H,4-5,7-9H2,1-3H3 796.0;1244.0;796.0;696.0;2151.0;1244.0;796.0;2646.0;2151.0;1244.0;796.0;2020.0;2251.0;2051.0;1244.0;696.0;2382.0;2251.0;2051.0;1672.0;1903.0;2251.0;1455.0;696.0;1803.0;1586.0;1486.0 2 79.0215:c1([C])[c]o[c][c]1;79.054:[C]([C][C]=[C][C])[C];81.0696:[C][C][C]=C([C])[C];83.0869:[C][C][C]=C([C])[C];91.0547:[C]([C])=C([C])[C][c][c];93.0695:[C]([C][C]=C([C])[C])[C];95.0855:[C]([C][C]=[C][C])[C][C];103.0529:[C]([C])[C][c][c]c([C])[c];105.0693:[C]([C])=C([C])[C][c][c][C];107.086:[C]([C][C]=[C][C])[C][C][C];109.102:[C]([C][C]=[C][C])[C]([C])[C];111.0806:[C]([C])=C([C])[C][c]o[c];117.0685:C([C])(=[C])[C][c]c([C])[c][C];119.0877:C([C])(=[C])[C][c]c([C])[c][C];121.1007:[C]([C][C]=C([C])[C])[C][C][C];123.0804:[C]([C])c1c([C])[c]oc1[C];130.0752:[C]([C])=C([C])[C][c][c]c([C])[c];131.0856:[C]([C])=C([C])[C][c]c([C])[c][C];133.1011:[C]([C])=C([C])[C][c]c([C])[c][C];135.1169:[C]([C][C]=[C][C])[C]([C])[C][C][c];145.1013:[C]1[C][C]=C([C])[C][c][c][C][C][C]1;159.117:[C]([C][C][C])c([c][C])[c][C]C([C])=[C];161.1318:[C]1[C][C]=C([C])[C][c][c][C][C][C]1[C];163.1127:[C]([C])=C([C])[C]c1c([C])c([C])[c]o1;173.132:[C]1[C][C]=C([C])[C][c]c([C][C][C]1)[c][C];201.163:[C]1[C][C]=C([C])[C][c]c([C][C][C]1[C])c([C])[c];202.1665:[C]1[C][C]=C([C])[C][c]c([C][C][C]1[C])c([C])[c] 218.167065324 CNP0235138 C15H22O 79.0215:[C5H4O-H]+;79.054:[C6H9-2H]+;81.0696:[C6H10-H]+;83.0869:[C6H10]+H+;91.0547:[C7H8-H]+;93.0695:[C7H11-2H]+;95.0855:[C7H12-H]+;103.0529:[C8H9-2H]+;105.0693:[C8H10-H]+;107.086:[C8H13-2H]+;109.102:[C8H14-H]+;111.0806:[C7H9O+H]+H+;117.0685:[C9H11-2H]+;119.0877:[C9H11]+;121.1007:[C9H15-2H]+;123.0804:[C8H10O]+H+;130.0752:[C10H12-2H]+;131.0856:[C10H13-2H]+;133.1011:[C10H13]+;135.1169:[C10H16-H]+;145.1013:[C11H15-2H]+;159.117:[C12H17-2H]+;161.1318:[C12H18-H]+;163.1127:[C11H14O]+H+;173.132:[C13H18-H]+;201.163:[C15H22-H]+;202.1665:[C15H22]+ UHFFFAOYSA ZTKVJHVJKDVVES 660.7333096129311 79.0215_146.9;79.054_193.9;81.0696_323.2;83.0869_323.2;91.0547_734.6;93.0695_323.2;95.0855_293.8;103.0529_155.7;105.0693_470.1;107.086_208.6;109.102_199.8;111.0806_675.8;117.0685_258.6;119.0877_138.1;121.1007_352.6;123.0804_117.5;130.0752_135.2;131.0856_293.8;133.1011_249.8;135.1169_185.1;145.1013_617.0;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 27 59 623 623_CNP0235138 0.7093226028528717 0.5855242293112758 InChI=1S/C15H22O/c1-9-8-15-6-5-11(9)14(3,4)13(15)7-12(16)10(15)2/h10-11,13H,1,5-8H2,2-4H3 1492.0;1044.0;1144.0;1392.0;1044.0;1244.0;1244.0;796.0;1492.0;1392.0;1044.0;1392.0;1244.0;843.0;1392.0;743.0;1044.0;1244.0;1044.0;1144.0 2 79.054:[C]([C])[C][C][C]=[C];81.0696:[C](=[C])[C][C]([C])[C];83.0869:[C](=[C])[C][C]([C])[C];93.0695:C(=[C])([C][C][C])[C][C];95.0855:[C](=[C])[C]([C])[C]([C])[C];107.086:[C](=[C])[C]([C])C([C])([C])[C];109.102:[C](=[C])[C]([C])C([C])([C])[C];111.0806:[C]([C])(C([C])=O)[C]([C])[C];121.1007:C(=[C])([C][C]([C])[C][C])[C][C];123.0804:[C]1([C])C([C][C]C1([C])[C])=O;131.0856:[C]1[C][C]2C(=[C])[C][C]1[C][C]2[C];133.1011:[C]1[C][C]2C(=[C])[C][C]1[C][C]2[C];135.1169:[C]1[C][C]2C(=[C])[C][C]1[C][C]2[C];145.1013:[C]1[C][C]2C(=[C])[C][C]1[C]([C])[C]2[C];159.117:[C]1[C][C]2C(=[C])[C]C1([C])[C]C2([C])[C];161.1318:[C]1[C][C]2C(=[C])[C][C]1[C]([C])C2([C])[C];163.1127:[C]1[C][C]C([C])([C])[C]2[C]C([C][C]12)=O;173.132:[C]1[C][C]2C(=[C])[C]C1([C])[C]([C])C2([C])[C];201.163:[C]1[C][C]2C(=[C])[C]C13[C]([C])[C][C][C]3C2([C])[C];202.1665:[C]1[C][C]2C(=[C])[C]C13[C]([C])[C][C][C]3C2([C])[C] 218.167065324 CNP0242267 C15H22O 79.054:[C6H8-H]+;81.0696:[C6H9]+;83.0869:[C6H9+H]+H+;93.0695:[C7H9]+;95.0855:[C7H11]+;107.086:[C8H12-H]+;109.102:[C8H12]+H+;111.0806:[C7H10O]+H+;121.1007:[C9H13]+;123.0804:[C8H11O]+;131.0856:[C10H13-2H]+;133.1011:[C10H13]+;135.1169:[C10H13+H]+H+;145.1013:[C11H15-2H]+;159.117:[C12H17-2H]+;161.1318:[C12H18-H]+;163.1127:[C11H15O]+;173.132:[C13H19-2H]+;201.163:[C15H22-H]+;202.1665:[C15H22]+ UHFFFAOYSA MYBIRIVWDFZVCL 655.8680481223004 79.054_193.9;81.0696_323.2;83.0869_323.2;93.0695_323.2;95.0855_293.8;107.086_208.6;109.102_199.8;111.0806_675.8;121.1007_352.6;123.0804_117.5;131.0856_293.8;133.1011_249.8;135.1169_185.1;145.1013_617.0;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 20 59 623 623_CNP0242267 0.7597797178086599 0.5851679010419465 InChI=1S/C15H22O/c1-9-5-6-15-8-11(9)14(3,4)13(15)7-12(16)10(15)2/h10-11,13H,1,5-8H2,2-4H3 1492.0;1392.0;1392.0;1392.0;1044.0;1244.0;1244.0;796.0;1492.0;1392.0;796.0;1392.0;1244.0;843.0;1392.0;743.0;1392.0;1244.0;1044.0;1144.0 2 79.054:[C]([C][C]=[C])[C][C];81.0696:[C](=[C])[C][C]([C])[C];83.0869:[C]([C])[C]([C])[C][C];93.0695:C(=[C])([C])[C][C][C][C];95.0855:C(=[C])([C])[C][C]([C])[C];107.086:C(=[C])([C])[C]C([C])([C])[C];109.102:C(=[C])([C])[C]C([C])([C])[C];111.0806:[C]([C])(C([C])=O)[C]([C])[C];121.1007:C(=[C])([C])[C][C][C]([C])[C][C];123.0804:[C]1([C])C([C][C]C1([C])[C])=O;131.0856:[C]1[C]C(=[C])[C]2[C][C]1[C][C]2[C];133.1011:[C]1[C]C(=[C])[C]2[C][C]1[C][C]2[C];135.1169:[C]1[C]C(=[C])[C]2[C][C]1[C][C]2[C];145.1013:[C]1[C]C(=[C])[C]2[C][C]1[C]([C])[C]2[C];159.117:[C]1[C]C(=[C])[C]2[C]C1([C])[C]C2([C])[C];161.1318:[C]1[C]C(=[C])[C]2[C][C]1[C]([C])C2([C])[C];163.1127:[C]1([C])C([C][C]2C([C])([C])[C][C][C]12)=O;173.132:[C]1[C]C(=[C])[C]2[C]C1([C])[C]([C])C2([C])[C];201.163:[C]1[C]C(=[C])[C]2[C]C13[C]([C])[C][C][C]3C2([C])[C];202.1665:[C]1[C]C(=[C])[C]2[C]C13[C]([C])[C][C][C]3C2([C])[C] 218.167065324 CNP0380865 C15H22O 79.054:[C6H8-H]+;81.0696:[C6H9]+;83.0869:[C6H10]+H+;93.0695:[C7H9]+;95.0855:[C7H11]+;107.086:[C8H12-H]+;109.102:[C8H12]+H+;111.0806:[C7H10O]+H+;121.1007:[C9H13]+;123.0804:[C8H11O]+;131.0856:[C10H13-2H]+;133.1011:[C10H13]+;135.1169:[C10H13+H]+H+;145.1013:[C11H15-2H]+;159.117:[C12H17-2H]+;161.1318:[C12H18-H]+;163.1127:[C11H16O-H]+;173.132:[C13H19-2H]+;201.163:[C15H22-H]+;202.1665:[C15H22]+ UHFFFAOYSA QOGBNFZDBXTLSJ 655.4689112210475 79.054_193.9;81.0696_323.2;83.0869_323.2;93.0695_323.2;95.0855_293.8;107.086_208.6;109.102_199.8;111.0806_675.8;121.1007_352.6;123.0804_117.5;131.0856_293.8;133.1011_249.8;135.1169_185.1;145.1013_617.0;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 20 59 623 623_CNP0380865 0.7517654262780353 0.5848703070989735 InChI=1S/C15H22O/c1-9-7-11(16)8-10-5-6-12-13(14(12,2)3)15(9,10)4/h8-9,12-13H,5-7H2,1-4H3 1592.0;1244.0;796.0;696.0;1592.0;796.0;1244.0;1539.0;1044.0;1439.0;1392.0;1144.0;1392.0;1244.0;1408.0;843.0;1308.0;743.0;696.0;1244.0;1044.0;960.0 2 79.0215:[C][C][C]=[C][C]=O;79.054:[C]([C])[C]1[C][C]1[C];81.0696:[C]1([C])[C]C1([C])[C];83.0869:[C]1([C])[C]C1([C])[C];93.0695:[C]1([C]C1([C])[C])[C][C];95.0855:[C]([C])[C]1[C]C1([C])[C];105.0693:[C]1([C])[C][C][C]=[C][C]1[C];107.086:[C]1([C])[C][C][C]=[C][C]1[C];109.102:[C]1([C])[C](C1([C])[C])[C][C];111.0806:[C]([C])([C][C]=O)[C]([C])[C];119.0877:[C]1[C][C][C]([C])[C]2[C]1[C]2[C];121.1007:[C]1[C][C][C]([C])[C]2[C]1[C]2[C];123.0804:[C]1([C])[C]C([C]=[C][C]1[C])=O;131.0856:[C]1[C]C(=[C])[C]([C])[C]2[C]1[C]2[C];133.1011:[C]1[C]C(=[C])[C]([C])[C]2[C]1[C]2[C];135.1169:[C]1[C][C][C]([C])[C]2[C]1C2([C])[C];159.117:[C]1[C]C(=[C])C([C])([C])[C]2[C]1C2([C])[C];161.1318:[C]1[C]C(=[C])C([C])([C])[C]2[C]1C2([C])[C];163.1127:[C]1[C]C2=[C]C([C][C]C2([C])[C][C]1)=O;173.132:[C]1[C]C(=[C])C([C])([C][C])[C]2[C]1C2([C])[C];201.163:[C]1[C]C2=[C][C][C][C]([C])C2([C])[C]3[C]1C3([C])[C];202.1665:[C]1[C]C2=[C][C][C][C]([C])C2([C])[C]3[C]1C3([C])[C] 218.167065324 CNP0384243 C15H22O 79.0215:[C5H5O-2H]+;79.054:[C6H9-2H]+;81.0696:[C6H10-H]+;83.0869:[C6H10]+H+;93.0695:[C7H11-2H]+;95.0855:[C7H12-H]+;105.0693:[C8H10-H]+;107.086:[C8H10]+H+;109.102:[C8H13]+;111.0806:[C7H10O]+H+;119.0877:[C9H12-H]+;121.1007:[C9H12]+H+;123.0804:[C8H10O]+H+;131.0856:[C10H13-2H]+;133.1011:[C10H13]+;135.1169:[C10H15]+;159.117:[C12H17-2H]+;161.1318:[C12H17]+;163.1127:[C11H13O+H]+H+;173.132:[C13H19-2H]+;201.163:[C15H22-H]+;202.1665:[C15H22]+ UHFFFAOYSA OHIBAYUTHVYXER 655.1355648815795 79.0215_146.9;79.054_193.9;81.0696_323.2;83.0869_323.2;93.0695_323.2;95.0855_293.8;105.0693_470.1;107.086_208.6;109.102_199.8;111.0806_675.8;119.0877_138.1;121.1007_352.6;123.0804_117.5;131.0856_293.8;133.1011_249.8;135.1169_185.1;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 22 59 623 623_CNP0384243 0.8923772473436671 0.5843520609755485 InChI=1S/C15H22O/c1-10-4-5-13-14(2,3)12-8-15(10,13)7-6-11(12)9-16/h6,9-10,12-13H,4-5,7-8H2,1-3H3 1492.0;1392.0;1392.0;1244.0;1392.0;1244.0;1044.0;1492.0;1392.0;696.0;1492.0;796.0;1856.0;843.0;1492.0;743.0;1392.0;1244.0;1044.0;1044.0 2 79.0215:[C]([C]=[C][C]=O)[C];81.0696:[C]([C])([C])[C][C][C];83.0869:[C]([C])([C])[C]([C])[C];95.0855:[C]([C])([C])[C]([C])[C][C];107.086:[C]1[C][C]([C])[C]C1([C])[C];109.102:[C]([C])([C])C([C])([C])[C][C];111.0806:C(=[C])([C]=O)[C][C]([C])[C];119.0877:[C]([C])[C]1[C][C]C([C])([C])[C]1;121.1007:[C]1[C][C]([C])C([C])([C][C])[C]1;123.0804:C(=[C])([C]=O)[C]([C])[C]([C])[C];131.0856:[C]1[C]=[C][C]2[C][C]1[C]C2([C])[C];133.1011:[C]1[C]=[C][C]2[C][C]1[C]C2([C])[C];135.1169:[C]1[C][C][C]2[C][C]C([C])([C])[C]12;145.1013:[C]1[C][C]([C])C2([C][C]=[C][C][C]2)[C]1;159.117:[C]1[C]=[C][C]2[C]C1([C][C])[C]C2([C])[C];161.1318:[C]1[C]=[C][C]2[C]C1([C][C])[C]C2([C])[C];163.1127:[C]1[C]=C([C]=O)[C]2[C][C]1[C]C2([C])[C];173.132:[C]1[C][C]C23[C][C]=[C][C]([C]2)C([C])([C])[C]13;201.163:[C]1[C][C]([C])C23[C][C]=C([C])[C]([C]2)C([C])([C])[C]13;202.1665:[C]1[C][C]([C])C23[C][C]=C([C])[C]([C]2)C([C])([C])[C]13 218.167065324 CNP0308752 C15H22O 79.0215:[C5H4O-H]+;81.0696:[C6H9]+;83.0869:[C6H10]+H+;95.0855:[C7H11]+;107.086:[C8H12-H]+;109.102:[C8H13]+;111.0806:[C7H9O+H]+H+;119.0877:[C9H13-2H]+;121.1007:[C9H14-H]+;123.0804:[C8H11O]+;131.0856:[C10H13-2H]+;133.1011:[C10H13]+;135.1169:[C10H15]+;145.1013:[C11H15-2H]+;159.117:[C12H17-2H]+;161.1318:[C12H17]+;163.1127:[C11H14O]+H+;173.132:[C13H18-H]+;201.163:[C15H22-H]+;202.1665:[C15H22]+ UHFFFAOYSA OETRFUZAVAFOBR 654.555057608947 79.0215_146.9;81.0696_323.2;83.0869_323.2;95.0855_293.8;107.086_208.6;109.102_199.8;111.0806_675.8;119.0877_138.1;121.1007_352.6;123.0804_117.5;131.0856_293.8;133.1011_249.8;135.1169_185.1;145.1013_617.0;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 20 59 623 623_CNP0308752 0.9044395430546717 0.582155874272033 InChI=1S/C15H22O/c1-11-5-8-14(3)12(10-16)9-13(2)6-4-7-15(11,13)14/h9-11H,4-8H2,1-3H3 1592.0;1392.0;1392.0;1756.0;1244.0;1392.0;1244.0;1044.0;1592.0;1392.0;696.0;1492.0;796.0;843.0;1756.0;743.0;1392.0;1244.0;1044.0;1144.0 2 79.0215:[C](=[C][C][C])[C]=O;81.0696:[C]([C])[C][C]([C])[C];83.0869:[C]([C])[C][C]([C])[C];93.0695:[C]([C])[C]C([C])([C])[C];95.0855:[C]([C])([C])[C][C]([C])[C];107.086:[C]1[C][C]([C])[C]([C])[C]1[C];109.102:[C]1[C][C]([C])[C]([C])[C]1[C];111.0806:[C]([C])[C]([C])C(=[C])[C]=O;121.1007:[C]([C])[C]([C][C])C([C])([C])[C];123.0804:C(=[C][C]([C])[C])([C]=O)[C][C];131.0856:[C]1[C][C][C]2C1([C])[C]=[C][C]2[C];133.1011:[C]1[C][C][C]2C1([C])[C]=[C][C]2[C];135.1169:[C]1[C][C][C]2C1([C])[C]=[C][C]2[C];145.1013:[C]1[C][C]([C])[C]2[C]([C])[C]=[C]C12[C];159.117:[C]1[C][C]([C])[C]2C([C])([C])[C]=[C]C12[C];161.1318:[C]1[C][C]([C])[C]2C([C])([C])[C]=[C]C12[C];163.1127:[C]1[C][C][C]2C1([C])[C]=C([C]=O)[C]2[C];173.132:[C]1[C][C]C23[C][C][C]C3([C])[C]=[C]C12[C];201.163:[C]1[C][C]C23[C]([C])[C][C]C3([C])C(=[C]C12[C])[C];202.1665:[C]1[C][C]C23[C]([C])[C][C]C3([C])C(=[C]C12[C])[C] 218.167065324 CNP0318588 C15H22O 79.0215:[C5H5O-2H]+;81.0696:[C6H9]+;83.0869:[C6H10]+H+;93.0695:[C7H10-H]+;95.0855:[C7H11]+;107.086:[C8H13-2H]+;109.102:[C8H13]+;111.0806:[C7H9O+H]+H+;121.1007:[C9H14-H]+;123.0804:[C8H10O]+H+;131.0856:[C10H13-2H]+;133.1011:[C10H13]+;135.1169:[C10H13+H]+H+;145.1013:[C11H15-2H]+;159.117:[C12H17-2H]+;161.1318:[C12H17]+;163.1127:[C11H14O]+H+;173.132:[C13H18-H]+;201.163:[C15H22-H]+;202.1665:[C15H22]+ UHFFFAOYSA JATAJKGJNRBDBZ 652.0950250185944 79.0215_146.9;81.0696_323.2;83.0869_323.2;93.0695_323.2;95.0855_293.8;107.086_208.6;109.102_199.8;111.0806_675.8;121.1007_352.6;123.0804_117.5;131.0856_293.8;133.1011_249.8;135.1169_185.1;145.1013_617.0;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 20 59 623 623_CNP0318588 0.8605070077539442 0.5803432226937478 InChI=1S/C15H22O/c1-11(2)13-7-9-15(3)8-6-12(10-16)4-5-14(13)15/h6,10,13-14H,1,4-5,7-9H2,2-3H3 1244.0;796.0;696.0;1244.0;1044.0;1244.0;1244.0;1044.0;1044.0;1044.0;696.0;1144.0;796.0;1244.0;843.0;796.0;743.0;1044.0;1244.0;796.0 2 79.054:[C]1[C][C][C][C]1[C];81.0696:[C][C][C]C(=[C])[C];83.0869:[C][C][C]C(=[C])[C];93.0695:[C]1[C][C][C]([C])[C]1[C];95.0855:[C]1[C][C][C]([C])[C]1[C];105.0693:[C]1[C][C]([C]=[C])[C][C]1[C];107.086:[C]1[C][C]([C]=[C])[C][C]1[C];109.102:[C]1[C][C][C]([C])C1([C])[C];111.0806:[C]([C]=[C][C]=O)[C]([C])[C];119.0877:[C]1[C][C]([C]=[C])[C]([C])[C]1[C];121.1007:[C]1[C][C](C(=[C])[C])[C][C]1[C];123.0804:[C]([C]=C([C])[C]=O)[C]([C])[C];133.1011:[C]([C])[C]1[C]([C][C][C]1[C])[C]=[C];135.1169:[C]1[C][C](C(=[C])[C])[C]([C])[C]1[C];159.117:[C]1[C][C]=[C][C][C]([C])[C]1[C]C(=[C])[C];161.1318:[C]1[C][C]=[C][C][C]([C])[C]1[C]C(=[C])[C];163.1127:[C]1[C]C(=[C][C][C]2[C][C][C][C]12)[C]=O;173.132:[C]1[C][C]=[C][C]C2([C])[C][C][C]([C]=[C])[C]12;201.163:[C]1[C]C(=[C][C]C2([C])[C][C][C](C(=[C])[C])[C]12)[C];202.1665:[C]1[C]C(=[C][C]C2([C])[C][C][C](C(=[C])[C])[C]12)[C] 218.167065324 CNP0253475 C15H22O 79.054:[C6H9-2H]+;81.0696:[C6H10-H]+;83.0869:[C6H10]+H+;93.0695:[C7H11-2H]+;95.0855:[C7H11]+;105.0693:[C8H11-2H]+;107.086:[C8H11]+;109.102:[C8H13]+;111.0806:[C7H9O+H]+H+;119.0877:[C9H13-2H]+;121.1007:[C9H14-H]+;123.0804:[C8H11O]+;133.1011:[C10H15-2H]+;135.1169:[C10H16-H]+;159.117:[C12H17-2H]+;161.1318:[C12H17]+;163.1127:[C11H14O]+H+;173.132:[C13H18-H]+;201.163:[C15H22-H]+;202.1665:[C15H22]+ UHFFFAOYSA FJLQWQUZCQLZHA 650.0646047677124 79.054_193.9;81.0696_323.2;83.0869_323.2;93.0695_323.2;95.0855_293.8;105.0693_470.1;107.086_208.6;109.102_199.8;111.0806_675.8;119.0877_138.1;121.1007_352.6;123.0804_117.5;133.1011_249.8;135.1169_185.1;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 20 59 623 623_CNP0253475 0.8550104825168223 0.5732838828317858 InChI=1S/C15H22O/c1-11-5-8-14(10-16)12(2)9-13(3)6-4-7-15(11,13)14/h9-11H,4-8H2,1-3H3 1592.0;1392.0;1392.0;1756.0;1392.0;1244.0;1244.0;1044.0;1392.0;696.0;1492.0;796.0;843.0;1392.0;743.0;1392.0;1244.0;1044.0;1144.0 2 79.054:[C]([C])=[C][C]([C])[C];81.0696:[C]([C])=[C][C]([C])[C];83.0869:[C]([C])[C][C]([C])[C];93.0695:[C]([C])[C]C([C])([C])[C];95.0855:[C]([C])[C]([C])[C]=[C][C];109.102:[C]([C])[C]([C][C])[C]([C])[C];111.0806:[C]([C])[C]([C]=O)C([C])=[C];121.1007:[C]([C])[C]C([C])([C])[C]=[C][C];123.0804:[C]1[C][C]([C])[C]([C])[C]1[C]=O;131.0856:[C]1[C][C][C]2C1([C])[C]=C([C])[C]2;133.1011:[C]1[C][C][C]2C1([C])[C]=C([C])[C]2;135.1169:[C]1[C][C][C]2C1([C])[C]=C([C])[C]2;145.1013:[C]1[C][C][C]2C1([C])[C]=C([C])[C]2[C];159.117:[C]1[C][C]([C])[C]2C([C])([C])[C]=C([C])[C]12;161.1318:[C]1[C][C]([C])[C]2C([C])([C])[C]=C([C])[C]12;163.1127:[C]1[C][C][C]2C1([C])[C]=C([C])[C]2[C]=O;173.132:[C]1[C][C]C23[C][C][C][C]3C([C])=[C]C12[C];201.163:[C]1[C][C]C23[C]([C])[C][C]C3([C])C([C])=[C]C12[C];202.1665:[C]1[C][C]C23[C]([C])[C][C]C3([C])C([C])=[C]C12[C] 218.167065324 CNP0245691 C15H22O 79.054:[C6H9-2H]+;81.0696:[C6H9]+;83.0869:[C6H10]+H+;93.0695:[C7H10-H]+;95.0855:[C7H11]+;109.102:[C8H13]+;111.0806:[C7H9O+H]+H+;121.1007:[C9H13]+;123.0804:[C8H11O]+;131.0856:[C10H13-2H]+;133.1011:[C10H13]+;135.1169:[C10H13+H]+H+;145.1013:[C11H15-2H]+;159.117:[C12H17-2H]+;161.1318:[C12H17]+;163.1127:[C11H14O]+H+;173.132:[C13H18-H]+;201.163:[C15H22-H]+;202.1665:[C15H22]+ UHFFFAOYSA PRHPVXRYTAFWOZ 642.1571686198641 79.054_193.9;81.0696_323.2;83.0869_323.2;93.0695_323.2;95.0855_293.8;109.102_199.8;111.0806_675.8;121.1007_352.6;123.0804_117.5;131.0856_293.8;133.1011_249.8;135.1169_185.1;145.1013_617.0;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 19 59 623 623_CNP0245691 0.8138415489745443 0.5724112337906566 InChI=1S/C15H22O/c1-10(2)12-5-6-15(4)9-13(16)7-11(3)14(15)8-12/h7,12,14H,1,5-6,8-9H2,2-4H3 1244.0;796.0;696.0;1244.0;796.0;1244.0;1539.0;1044.0;1244.0;1044.0;696.0;1144.0;1244.0;1244.0;843.0;1044.0;743.0;696.0;1244.0;796.0 2 79.054:[C][C][C]([C])[C]=[C];81.0696:C(=[C])([C])[C]([C])[C];83.0869:C(=[C])([C])[C]([C])[C];93.0695:[C]1[C][C][C][C][C]1[C];95.0855:[C][C][C]([C])C(=[C])[C];105.0693:C1([C])=[C][C][C][C]([C])[C]1;107.086:[C]1[C][C][C][C]C1([C])[C];109.102:[C]1[C][C][C][C]C1([C])[C];111.0806:[C]([C])=[C]C([C][C][C])=O;119.0877:[C]1[C][C]([C][C][C]1[C])[C]=[C];121.1007:[C]1[C][C]([C][C][C]1[C])[C]=[C];123.0804:C1([C])=[C]C([C][C]([C])[C]1)=O;133.1011:[C]1[C][C]([C][C]C1([C])[C])[C]=[C];135.1169:[C]1[C][C]([C][C][C]1[C])C(=[C])[C];159.117:[C]1[C][C]([C][C](C([C])=[C])[C]1[C])[C]=[C];161.1318:[C]1[C][C]([C][C](C([C])=[C])[C]1[C])[C]=[C];163.1127:[C]1[C][C][C][C]2[C]=[C]C([C]C12[C])=O;173.132:[C]1[C][C]([C][C](C([C])=[C])C1([C])[C])[C]=[C];201.163:[C]1[C][C]([C][C]2C([C])=[C][C][C]C12[C])C(=[C])[C];202.1665:[C]1[C][C]([C][C]2C([C])=[C][C][C]C12[C])C(=[C])[C] 218.167065324 CNP0168704 C15H22O 79.054:[C6H9-2H]+;81.0696:[C6H10-H]+;83.0869:[C6H10]+H+;93.0695:[C7H11-2H]+;95.0855:[C7H12-H]+;105.0693:[C8H10-H]+;107.086:[C8H13-2H]+;109.102:[C8H13]+;111.0806:[C7H9O+H]+H+;119.0877:[C9H13-2H]+;121.1007:[C9H13]+;123.0804:[C8H10O]+H+;133.1011:[C10H15-2H]+;135.1169:[C10H16-H]+;159.117:[C12H17-2H]+;161.1318:[C12H17]+;163.1127:[C11H14O]+H+;173.132:[C13H19-2H]+;201.163:[C15H22-H]+;202.1665:[C15H22]+ UHFFFAOYSA IVZATFCVCDHOLU 641.1796811058556 79.054_193.9;81.0696_323.2;83.0869_323.2;93.0695_323.2;95.0855_293.8;105.0693_470.1;107.086_208.6;109.102_199.8;111.0806_675.8;119.0877_138.1;121.1007_352.6;123.0804_117.5;133.1011_249.8;135.1169_185.1;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 20 59 623 623_CNP0168704 0.9244816740901236 0.5712483284952339 InChI=1S/C15H22O/c1-10-6-7-15-8-12(10)14(2,3)13(15)5-4-11(15)9-16/h4,9-10,12-13H,5-8H2,1-3H3 1492.0;1492.0;1392.0;1244.0;1392.0;1244.0;1044.0;1492.0;1392.0;696.0;1756.0;796.0;843.0;1492.0;743.0;1392.0;1244.0;1044.0;1044.0 2 79.0215:C(=[C])([C]=O)[C][C];81.0696:[C]([C])C([C])([C])[C];83.0869:[C]([C])[C][C]([C])[C];95.0855:[C]([C])([C])[C][C][C][C];107.086:[C]1[C][C]([C])[C]C1([C])[C];109.102:[C]1[C][C]([C])[C]C1([C])[C];111.0806:[C]([C][C][C])[C][C][C]=O;121.1007:[C]([C])[C]1[C][C]C([C])([C])[C]1;123.0804:[C]([C][C][C])[C]C(=[C])[C]=O;131.0856:[C]1[C]=[C][C]2[C][C]C([C])([C])[C]12;133.1011:[C]1[C]=[C][C]2[C][C]C([C])([C])[C]12;135.1169:[C]1[C][C][C]2[C][C]1[C]C2([C])[C];145.1013:[C]1[C]=[C]C2([C][C][C]([C])[C][C]2)[C]1;159.117:[C]1[C]=[C]C2([C][C])[C][C]C([C])([C])[C]12;161.1318:[C]1[C]=[C]C2([C][C])[C][C]C([C])([C])[C]12;163.1127:[C]1[C]=C([C]=O)[C]2[C][C]C([C])([C])[C]12;173.132:[C]1[C]=[C]C23[C][C][C][C]([C]2)C([C])([C])[C]13;201.163:[C]1[C]=C([C])C23[C][C][C]([C])[C]([C]2)C([C])([C])[C]13;202.1665:[C]1[C]=C([C])C23[C][C][C]([C])[C]([C]2)C([C])([C])[C]13 218.167065324 CNP0180360 C15H22O 79.0215:[C5H4O-H]+;81.0696:[C6H10-H]+;83.0869:[C6H11]+;95.0855:[C7H11]+;107.086:[C8H12-H]+;109.102:[C8H12]+H+;111.0806:[C7H9O+H]+H+;121.1007:[C9H14-H]+;123.0804:[C8H10O]+H+;131.0856:[C10H13-2H]+;133.1011:[C10H13]+;135.1169:[C10H15]+;145.1013:[C11H15-2H]+;159.117:[C12H17-2H]+;161.1318:[C12H17]+;163.1127:[C11H14O]+H+;173.132:[C13H18-H]+;201.163:[C15H22-H]+;202.1665:[C15H22]+ UHFFFAOYSA KVVWGDCZYIDEHX 639.8770664776666 79.0215_146.9;81.0696_323.2;83.0869_323.2;95.0855_293.8;107.086_208.6;109.102_199.8;111.0806_675.8;121.1007_352.6;123.0804_117.5;131.0856_293.8;133.1011_249.8;135.1169_185.1;145.1013_617.0;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 19 59 623 623_CNP0180360 0.8628968564333246 0.5710758483753132 InChI=1S/C15H22O/c1-10-8-13(16-9-10)14-11(2)6-7-12(3)15(14,4)5/h8-9,12,14H,2,6-7H2,1,3-5H3 1044.0;1244.0;796.0;696.0;1244.0;1044.0;2282.0;2182.0;1244.0;1044.0;2020.0;2282.0;2182.0;796.0;1144.0;2382.0;2282.0;1803.0;1703.0;1903.0;2282.0;1455.0;696.0;1803.0;1586.0;1486.0 2 79.0215:[c]1[c]c([C])o[c]1;79.054:[C](=[C])[C][C]([C])[C];81.0696:[C]([C][C]=[C])[C][C];83.0869:[C]([C][C]=[C])[C][C];93.0695:[C]([C]C(=[C])[C])[C][C];95.0855:[C]([C]C(=[C])[C])[C][C];103.0529:c([C])([c][c][C][C]=[C])[c];105.0693:c([C])([c][c][C][C]=[C])[c];107.086:[C]([C][C]=[C])[C][C]([C])[C];109.102:[C]([C][C]=[C])[C][C]([C])[C];111.0806:c([c])([C][C]([C])[C])o[c];117.0685:c([C])([c][c][C]C(=[C])[C])[c];119.0877:c([C])([c][c][C]C(=[C])[C])[c];121.1007:[C]1[C]C(=[C])[C]C([C])([C])[C]1;123.0804:[c]1[c]c([C][C]([C])[C])o[c]1;130.0752:[C][C]C(=[C])[C][c][c]c([C])[c];131.0856:[C][C]C(=[C])[C][c][c]c([C])[c];133.1011:[C]1[C]C(=[C])[C]([c])C([C])([C])[C]1;135.1169:[C]1[C]C(=[C])[C]([c])C([C])([C])[C]1;145.1013:[C]1[C]C(=[C])[C]([c][c])C([C])([C])[C]1;159.117:c([C])([c][c][C](C(=[C])[C])[C]([C])[C])[c];161.1318:[C]1[C]C(=[C])[C]([c][c])C([C])([C])[C]1[C];163.1127:c1([C])[c]c([C]([C]=[C])[C]([C])[C])o[c]1;173.132:[C]1[C]C(=[C])[C]([c][c][c])C([C])([C])[C]1[C];201.163:[C]1[C]C(=[C])[C]([c][c]c([C])[c])C([C])([C])[C]1[C];202.1665:[C]1[C]C(=[C])[C]([c][c]c([C])[c])C([C])([C])[C]1[C] 218.167065324 CNP0112914 C15H22O 79.0215:[C5H3O]+;79.054:[C6H9-2H]+;81.0696:[C6H10-H]+;83.0869:[C6H10]+H+;93.0695:[C7H11-2H]+;95.0855:[C7H11]+;103.0529:[C8H8-H]+;105.0693:[C8H8]+H+;107.086:[C8H13-2H]+;109.102:[C8H13]+;111.0806:[C7H9O+H]+H+;117.0685:[C9H10-H]+;119.0877:[C9H10]+H+;121.1007:[C9H14-H]+;123.0804:[C8H9O+H]+H+;130.0752:[C10H12-2H]+;131.0856:[C10H12-H]+;133.1011:[C10H14-H]+;135.1169:[C10H14]+H+;145.1013:[C11H15-2H]+;159.117:[C12H16-H]+;161.1318:[C12H18-H]+;163.1127:[C11H14O]+H+;173.132:[C13H18-H]+;201.163:[C15H22-H]+;202.1665:[C15H22]+ UHFFFAOYSA JACIDLVKIKMHBT 639.6838649090051 79.0215_146.9;79.054_193.9;81.0696_323.2;83.0869_323.2;93.0695_323.2;95.0855_293.8;103.0529_155.7;105.0693_470.1;107.086_208.6;109.102_199.8;111.0806_675.8;117.0685_258.6;119.0877_138.1;121.1007_352.6;123.0804_117.5;130.0752_135.2;131.0856_293.8;133.1011_249.8;135.1169_185.1;145.1013_617.0;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 26 59 623 623_CNP0112914 0.7030768031865398 0.5698791531901483 InChI=1S/C15H22O/c1-9-5-6-11-12-7-13(16)10(2)15(9,12)8-14(11,3)4/h9,11-12H,2,5-8H2,1,3-4H3 1492.0;1492.0;1392.0;1392.0;1492.0;1392.0;1539.0;1244.0;1044.0;1492.0;1392.0;696.0;1392.0;1244.0;1492.0;843.0;1392.0;743.0;1392.0;1244.0;1044.0 2 79.0215:C(=[C])(C([C])=O)[C];79.054:[C]([C])([C])[C][C]=[C];81.0696:[C]([C])([C])[C][C]=[C];83.0869:[C]([C])C([C])([C])[C];93.0695:[C]([C])([C])[C]([C])[C]=[C];95.0855:[C]([C])([C])[C]([C])[C]=[C];107.086:[C][C][C]([C])[C]([C])[C]=[C];109.102:[C][C][C]([C])[C]([C])[C]=[C];111.0806:[C]([C][C]=O)[C][C]([C])[C];119.0877:[C]1[C][C]([C])[C]([C]=[C])[C][C]1;121.1007:[C]1[C][C]([C])[C]([C]=[C])[C][C]1;123.0804:[C]([C])([C])[C]C(=[C])C([C])=O;133.1011:[C]1[C][C][C]2[C]C([C])([C])[C]1[C]2;135.1169:[C]1[C][C][C]2[C]C([C])([C])[C]1[C]2;145.1013:C1(=[C])[C][C][C]2[C]C([C])([C])[C][C]12;159.117:[C]1[C][C]C2([C]C([C])([C])[C]1[C]2)[C]=[C];161.1318:[C]1[C][C]C2([C]C([C])([C])[C]1[C]2)[C]=[C];163.1127:C1(=[C])C([C][C]2[C]C([C])([C])[C][C]12)=O;173.132:[C]1[C][C]C2([C]C([C])([C])[C]1[C]2[C])[C]=[C];201.163:[C]1[C][C]([C])C23[C]C([C])([C])[C]1[C]3[C][C]C2=[C];202.1665:[C]1[C][C]([C])C23[C]C([C])([C])[C]1[C]3[C][C]C2=[C] 218.167065324 CNP0326445 C15H22O 79.0215:[C5H4O-H]+;79.054:[C6H8-H]+;81.0696:[C6H8]+H+;83.0869:[C6H11]+;93.0695:[C7H10-H]+;95.0855:[C7H10]+H+;107.086:[C8H12-H]+;109.102:[C8H12]+H+;111.0806:[C7H10O]+H+;119.0877:[C9H12-H]+;121.1007:[C9H12]+H+;123.0804:[C8H10O]+H+;133.1011:[C10H15-2H]+;135.1169:[C10H15]+;145.1013:[C11H14-H]+;159.117:[C12H17-2H]+;161.1318:[C12H17]+;163.1127:[C11H14O]+H+;173.132:[C13H19-2H]+;201.163:[C15H22-H]+;202.1665:[C15H22]+ UHFFFAOYSA JDGYVUJBJYXKSX 638.3434009350126 79.0215_146.9;79.054_193.9;81.0696_323.2;83.0869_323.2;93.0695_323.2;95.0855_293.8;107.086_208.6;109.102_199.8;111.0806_675.8;119.0877_138.1;121.1007_352.6;123.0804_117.5;133.1011_249.8;135.1169_185.1;145.1013_617.0;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 21 59 623 623_CNP0326445 0.7609155177861247 0.5672652257166314 InChI=1S/C15H22O/c1-10(2)12-5-6-15(4)9-13(16)7-11(3)14(15)8-12/h7,14H,5-6,8-9H2,1-4H3 1244.0;796.0;696.0;1408.0;796.0;1244.0;1539.0;1044.0;1408.0;1308.0;796.0;1144.0;1244.0;1244.0;843.0;1044.0;743.0;696.0;1244.0;796.0 2 79.054:[C][C]C([C])=[C][C];81.0696:C([C])([C])=C([C])[C];83.0869:C([C])([C])=C([C])[C];93.0695:[C]1[C][C][C][C][C]1[C];95.0855:[C][C]C([C])=C([C])[C];105.0693:C1([C])=[C][C][C][C]([C])[C]1;107.086:[C]1[C][C][C][C]C1([C])[C];109.102:[C]1[C][C][C][C]C1([C])[C];111.0806:[C]([C])=[C]C([C][C][C])=O;119.0877:[C]1[C]C([C][C][C]1[C])=[C][C];121.1007:[C]1[C]C([C][C][C]1[C])=[C][C];123.0804:C1([C])=[C]C([C][C]([C])[C]1)=O;133.1011:[C]1[C]C([C][C]C1([C])[C])=[C][C];135.1169:[C]1[C]C([C][C][C]1[C])=C([C])[C];159.117:[C]1[C]C([C][C](C([C])=[C])[C]1[C])=[C][C];161.1318:[C]1[C]C([C][C](C([C])=[C])[C]1[C])=[C][C];163.1127:[C]([C])C1([C])[C]C([C]=C([C])[C]1[C])=O;173.132:[C]1[C]C([C][C](C([C])=[C])C1([C])[C])=[C][C];201.163:[C]1[C]C([C][C]2C([C])=[C][C][C]C12[C])=C([C])[C];202.1665:[C]1[C]C([C][C]2C([C])=[C][C][C]C12[C])=C([C])[C] 218.167065324 CNP0308331 C15H22O 79.054:[C6H9-2H]+;81.0696:[C6H10-H]+;83.0869:[C6H10]+H+;93.0695:[C7H10-H]+;95.0855:[C7H12-H]+;105.0693:[C8H10-H]+;107.086:[C8H12-H]+;109.102:[C8H12]+H+;111.0806:[C7H9O+H]+H+;119.0877:[C9H13-2H]+;121.1007:[C9H13]+;123.0804:[C8H10O]+H+;133.1011:[C10H15-2H]+;135.1169:[C10H16-H]+;159.117:[C12H17-2H]+;161.1318:[C12H17]+;163.1127:[C11H16O-H]+;173.132:[C13H19-2H]+;201.163:[C15H22-H]+;202.1665:[C15H22]+ UHFFFAOYSA SVQMAXHCMOZBSF 635.415440956302 79.054_193.9;81.0696_323.2;83.0869_323.2;93.0695_323.2;95.0855_293.8;105.0693_470.1;107.086_208.6;109.102_199.8;111.0806_675.8;119.0877_138.1;121.1007_352.6;123.0804_117.5;133.1011_249.8;135.1169_185.1;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 20 59 623 623_CNP0308331 0.8552310902319084 0.5667458368562478 InChI=1S/C15H22O/c1-10-4-5-12-8-13-11(9-16)6-7-15(10,13)14(12,2)3/h9-10,12H,4-8H2,1-3H3 1492.0;1492.0;1392.0;1244.0;1492.0;1244.0;1044.0;1492.0;696.0;1756.0;796.0;1856.0;843.0;1656.0;743.0;1392.0;1244.0;1044.0;1144.0 2 79.0215:[C]([C]=O)=[C][C][C];81.0696:[C]([C])[C][C]([C])[C];83.0869:[C]([C])([C])[C]([C])[C];95.0855:[C]([C])([C])[C][C]([C])[C];109.102:[C]([C])([C])[C]([C])[C]([C])[C];111.0806:[C]([C][C][C]=O)[C][C][C];119.0877:[C]1[C][C]([C])[C]([C])[C][C][C]1;121.1007:[C]1[C][C]([C])[C]([C])[C][C][C]1;123.0804:[C][C]C([C]=O)=[C][C][C][C];131.0856:[C]1[C][C]=C2[C][C]C([C])([C])[C]12;133.1011:[C]1[C][C]=C2[C][C]C([C])([C])[C]12;135.1169:[C]1[C][C]=C2[C][C]C([C])([C])[C]12;145.1013:[C]1[C][C]([C])[C]2[C][C][C]=C2[C][C]1;159.117:[C]1[C][C]=C2[C][C]C([C])([C])C12[C][C];161.1318:[C]1[C][C]=C2[C][C]C([C])([C])C12[C][C];163.1127:[C]1[C]C([C]=O)=C2[C][C]C([C])([C])[C]12;173.132:[C]1[C][C]C23[C][C][C]=C3[C][C]1C2([C])[C];201.163:[C]1[C][C]([C])C23[C][C]C([C])=C3[C][C]1C2([C])[C];202.1665:[C]1[C][C]([C])C23[C][C]C([C])=C3[C][C]1C2([C])[C] 218.167065324 CNP0303211 C15H22O 79.0215:[C5H4O-H]+;81.0696:[C6H10-H]+;83.0869:[C6H11]+;95.0855:[C7H12-H]+;109.102:[C8H14-H]+;111.0806:[C7H9O+H]+H+;119.0877:[C9H13-2H]+;121.1007:[C9H13]+;123.0804:[C8H10O]+H+;131.0856:[C10H13-2H]+;133.1011:[C10H13]+;135.1169:[C10H13+H]+H+;145.1013:[C11H15-2H]+;159.117:[C12H17-2H]+;161.1318:[C12H17]+;163.1127:[C11H14O]+H+;173.132:[C13H18-H]+;201.163:[C15H22-H]+;202.1665:[C15H22]+ UHFFFAOYSA CTVHYJVDOJJYOA 634.8336536603656 79.0215_146.9;81.0696_323.2;83.0869_323.2;95.0855_293.8;109.102_199.8;111.0806_675.8;119.0877_138.1;121.1007_352.6;123.0804_117.5;131.0856_293.8;133.1011_249.8;135.1169_185.1;145.1013_617.0;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 19 59 623 623_CNP0303211 0.86097707580618 0.5663237126033367 InChI=1S/C15H22O/c1-10-8-13(16-9-10)14-11(2)6-7-12(3)15(14,4)5/h6,8-9,12,14H,7H2,1-5H3 1044.0;2182.0;796.0;696.0;1244.0;1044.0;2646.0;2446.0;1244.0;1044.0;2020.0;2282.0;2182.0;796.0;1060.0;2382.0;2282.0;1803.0;1703.0;1903.0;2282.0;1455.0;796.0;1803.0;1586.0;1486.0 2 79.0215:[c]1[c]c([C])o[c]1;79.054:c([C])([c][c][C])[c];81.0696:[C]([C]=[C][C])[C][C];83.0869:[C]([C]=[C][C])[C][C];93.0695:[C]([C]=C([C])[C])[C][C];95.0855:[C]([C]=C([C])[C])[C][C];103.0529:c([C])([c][c][C][C][C])[c];105.0693:c([C])([c][c][C][C][C])[c];107.086:[C]([C]=[C])[C]([C])[C]([C])[C];109.102:[C]([C]=[C])[C]([C])[C]([C])[C];111.0806:c([c])([C][C]([C])[C])o[c];117.0685:c([C])([c][c][C]C([C])=[C])[c];119.0877:c([C])([c][c][C]C([C])=[C])[c];121.1007:[C]1[C]=[C][C]C([C])([C])[C]1[C];123.0804:c1([C])[c]c([C][C][C])o[c]1;130.0752:[C][C]=C([C])[C][c][c]c([C])[c];131.0856:[C][C]=C([C])[C][c][c]c([C])[c];133.1011:[C]1[C]=[C][C]([c])C([C])([C])[C]1[C];135.1169:[C]1[C]=[C][C]([c])C([C])([C])[C]1[C];145.1013:[C]1[C]=[C][C]([c][c])C([C])([C])[C]1[C];159.117:c([C])([c][c][C](C([C])=[C])[C]([C])[C])[c];161.1318:[C]1[C]=C([C])[C]([c][c])C([C])([C])[C]1[C];163.1127:c1([C])[c]c([C]C([C])([C])[C][C])o[c]1;173.132:[C]1[C]=C([C])[C]([c][c][c])C([C])([C])[C]1[C];201.163:[C]1[C]=C([C])[C]([c][c]c([C])[c])C([C])([C])[C]1[C];202.1665:[C]1[C]=C([C])[C]([c][c]c([C])[c])C([C])([C])[C]1[C] 218.167065324 CNP0390389 C15H22O 79.0215:[C5H3O]+;79.054:[C6H6]+H+;81.0696:[C6H10-H]+;83.0869:[C6H10]+H+;93.0695:[C7H11-2H]+;95.0855:[C7H11]+;103.0529:[C8H9-2H]+;105.0693:[C8H9]+;107.086:[C8H13-2H]+;109.102:[C8H13]+;111.0806:[C7H9O+H]+H+;117.0685:[C9H10-H]+;119.0877:[C9H10]+H+;121.1007:[C9H14-H]+;123.0804:[C8H9O+H]+H+;130.0752:[C10H12-2H]+;131.0856:[C10H12-H]+;133.1011:[C10H14-H]+;135.1169:[C10H14]+H+;145.1013:[C11H15-2H]+;159.117:[C12H16-H]+;161.1318:[C12H18-H]+;163.1127:[C11H16O-H]+;173.132:[C13H18-H]+;201.163:[C15H22-H]+;202.1665:[C15H22]+ UHFFFAOYSA FWQWDKFOBXECQW 634.3608161654125 79.0215_146.9;79.054_193.9;81.0696_323.2;83.0869_323.2;93.0695_323.2;95.0855_293.8;103.0529_155.7;105.0693_470.1;107.086_208.6;109.102_199.8;111.0806_675.8;117.0685_258.6;119.0877_138.1;121.1007_352.6;123.0804_117.5;130.0752_135.2;131.0856_293.8;133.1011_249.8;135.1169_185.1;145.1013_617.0;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 26 59 623 623_CNP0390389 0.7015219080309488 0.5655428033518962 InChI=1S/C15H22O/c1-9(2)10-8-11-12(13(10)16)15(4)7-5-6-14(11,15)3/h11-12H,5-8H2,1-4H3 1244.0;1244.0;1044.0;1144.0;1492.0;796.0;1455.0;1244.0;1355.0;1044.0;1144.0;796.0;1392.0;1244.0;1244.0;843.0;796.0;743.0;696.0;1539.0;796.0 2 79.0215:[C]([C])=C([C])[C]=O;79.054:[C]1[C][C][C]([C])[C]1;81.0696:[C]1[C][C][C]([C])[C]1;83.0869:[C]1[C][C][C]([C])[C]1;93.0695:[C]1([C])[C][C]([C])[C]1[C];95.0855:[C]1[C][C][C]([C])[C]1[C];105.0693:[C]1[C][C]C2([C])[C][C][C]12;107.086:[C]1[C][C]C2([C])[C][C][C]12;109.102:[C]1[C][C]C2([C])[C][C][C]12;111.0806:[C][C][C][C]([C])[C][C]=O;119.0877:[C]1[C][C]C2([C])[C][C]([C])[C]12;121.1007:[C]1[C][C]C2([C])[C][C]C12[C];123.0804:C([C])([C])=C1[C][C][C]C1=O;133.1011:[C]1[C][C]C2([C])[C]([C]C12[C])[C];135.1169:[C]1[C][C]C2([C])[C][C]([C])C12[C];159.117:[C]1[C][C]C2([C])[C]3[C]([C][C][C]3)C12[C];161.1318:[C]1[C][C]C2([C])[C]3[C]([C][C][C]3)C12[C];163.1127:[C]1[C][C]C2([C])[C]([C]([C])C12[C])[C]=O;173.132:[C]1[C][C]C2([C])[C][C]([C][C]=[C][C])C12[C];201.163:[C]1[C][C]C2([C])[C]3[C]([C]C(=C([C])[C])[C]3)C12[C];202.1665:[C]1[C][C]C2([C])[C]3[C]([C]C(=C([C])[C])[C]3)C12[C] 218.167065324 CNP0199575 C15H22O 79.0215:[C5H5O-2H]+;79.054:[C6H9-2H]+;81.0696:[C6H9]+;83.0869:[C6H9+H]+H+;93.0695:[C7H10-H]+;95.0855:[C7H12-H]+;105.0693:[C8H11-2H]+;107.086:[C8H11]+;109.102:[C8H11+H]+H+;111.0806:[C7H10O]+H+;119.0877:[C9H13-2H]+;121.1007:[C9H14-H]+;123.0804:[C8H10O]+H+;133.1011:[C10H14-H]+;135.1169:[C10H16-H]+;159.117:[C12H16-H]+;161.1318:[C12H16]+H+;163.1127:[C11H16O-H]+;173.132:[C13H19-2H]+;201.163:[C15H22-H]+;202.1665:[C15H22]+ UHFFFAOYSA DCYUAVNAQVATAZ 633.4860898930166 79.0215_146.9;79.054_193.9;81.0696_323.2;83.0869_323.2;93.0695_323.2;95.0855_293.8;105.0693_470.1;107.086_208.6;109.102_199.8;111.0806_675.8;119.0877_138.1;121.1007_352.6;123.0804_117.5;133.1011_249.8;135.1169_185.1;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 21 59 623 623_CNP0199575 0.8210345591808235 0.5653569645553423 InChI=1S/C15H22O/c1-11(2)15-9-8-14(10-15)12(3)6-5-7-13(14,4)16-15/h5,7,12H,1,6,8-10H2,2-4H3 1492.0;1392.0;1392.0;1492.0;1392.0;1880.0;1268.0;1604.0;1068.0;1404.0;1392.0;696.0;1144.0;1516.0;820.0;1404.0;720.0;1308.0;1516.0;1404.0 2 79.054:[C]([C]=[C])[C]([C])[C];81.0696:[C]([C]=[C])[C]([C])[C];83.0869:[C]([C])([C])[C]([C])[C];93.0695:[C]([C]=[C])[C]([C])[C][C];95.0855:[C]([C]=[C])[C]([C])[C][C];105.0693:[C]1[C][C][C][C]1C(=[C])[C];107.086:[C](=[C])[C]([C])[C][C]([C])[C];109.102:[C]([C]=[C])[C]([C])[C]([C])[C];111.0806:[C]1[C][C]2[C][C]1O[C]2[C];121.1007:[C](=[C])[C]([C])[C]([C])[C]([C])[C];123.0804:[C]1[C][C]2[C][C]1OC2([C])[C];133.1011:[C]1[C][C]([C][C]1C(=[C])[C])[C][C];135.1169:[C](=[C])[C]([C])C([C])([C])[C]([C])[C];145.1013:[C]1[C][C]([C][C]1C(=[C])[C])[C]([C])[C];159.117:[C]1[C]=[C][C]([C])C2([C][C][C][C]2)[C]1[C];161.1318:[C]1[C]=[C][C]([C])C2([C][C][C][C]2)[C]1[C];163.1127:[C]1[C]=[C]C2([C])C3([C][C][C]([C]3)O2)[C]1;173.132:[C][C]=[C][C]([C])[C]1[C][C][C]([C]1)C(=[C])[C];201.163:[C]1[C]=[C][C]([C])C2([C][C][C]([C]2)C(=[C])[C])[C]1[C];202.1665:[C]1[C]=[C][C]([C])C2([C][C][C]([C]2)C(=[C])[C])[C]1[C] 218.167065324 CNP0174257 C15H22O 79.054:[C6H8-H]+;81.0696:[C6H8]+H+;83.0869:[C6H10]+H+;93.0695:[C7H10-H]+;95.0855:[C7H10]+H+;105.0693:[C8H11-2H]+;107.086:[C8H11]+;109.102:[C8H12]+H+;111.0806:[C7H9O+H]+H+;121.1007:[C9H13]+;123.0804:[C8H10O]+H+;133.1011:[C10H14-H]+;135.1169:[C10H15]+;145.1013:[C11H15-2H]+;159.117:[C12H17-2H]+;161.1318:[C12H17]+;163.1127:[C11H14O]+H+;173.132:[C13H18-H]+;201.163:[C15H22-H]+;202.1665:[C15H22]+ UHFFFAOYSA RJDKCAMBNKUPIB 633.2779247605429 79.054_193.9;81.0696_323.2;83.0869_323.2;93.0695_323.2;95.0855_293.8;105.0693_470.1;107.086_208.6;109.102_199.8;111.0806_675.8;121.1007_352.6;123.0804_117.5;133.1011_249.8;135.1169_185.1;145.1013_617.0;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 20 59 623 623_CNP0174257 0.7502515688381913 0.560272885974699 InChI=1S/C15H22O/c1-9-5-6-11-7-12-10(2)13(16)8-15(9,12)14(11,3)4/h9,11H,5-8H2,1-4H3 1492.0;1392.0;1044.0;1492.0;1392.0;1539.0;1244.0;1044.0;1492.0;1392.0;696.0;1392.0;1244.0;1856.0;843.0;1492.0;743.0;1392.0;1408.0;1308.0 2 79.054:[C]([C])=[C][C][C][C];81.0696:[C]([C])=[C][C][C][C];83.0869:[C]([C])[C][C]([C])[C];93.0695:[C]([C])[C][C][C]=[C][C];95.0855:[C]([C])[C][C][C]=[C][C];107.086:[C]([C])=[C][C][C][C]([C])[C];109.102:[C]([C])=[C][C][C][C]([C])[C];111.0806:[C][C][C]([C])[C][C][C]=O;119.0877:[C]([C])[C]1[C][C][C]C1([C])[C];121.1007:[C]([C])=[C][C][C]([C])[C]([C])[C];123.0804:C([C])(=[C][C][C][C])C([C])=O;133.1011:[C]1[C][C][C]2[C][C][C]1C2([C])[C];135.1169:[C]1[C][C][C]2[C][C][C]1C2([C])[C];145.1013:C1([C])=C2[C][C]C([C])([C])[C]2[C][C]1;159.117:[C]1[C][C][C]2C([C][C]1C2([C])[C])=[C][C];161.1318:[C]1[C][C][C]2C([C][C]1C2([C])[C])=[C][C];163.1127:C1([C])=C2[C][C]C([C])([C])[C]2[C]C1=O;173.132:[C]1[C][C]C2([C])C([C][C]1C2([C])[C])=[C][C];201.163:[C]1[C][C]([C])C23[C][C]C([C])=C3[C][C]1C2([C])[C];202.1665:[C]1[C][C]([C])C23[C][C]C([C])=C3[C][C]1C2([C])[C] 218.167065324 CNP0196878 C15H22O 79.054:[C6H8-H]+;81.0696:[C6H8]+H+;83.0869:[C6H11]+;93.0695:[C7H10-H]+;95.0855:[C7H10]+H+;107.086:[C8H12-H]+;109.102:[C8H12]+H+;111.0806:[C7H10O]+H+;119.0877:[C9H13-2H]+;121.1007:[C9H14-H]+;123.0804:[C8H10O]+H+;133.1011:[C10H14-H]+;135.1169:[C10H14]+H+;145.1013:[C11H14-H]+;159.117:[C12H17-2H]+;161.1318:[C12H17]+;163.1127:[C11H14O]+H+;173.132:[C13H19-2H]+;201.163:[C15H22-H]+;202.1665:[C15H22]+ UHFFFAOYSA GIGKXOAUYMWORB 627.5830542013704 79.054_193.9;81.0696_323.2;83.0869_323.2;93.0695_323.2;95.0855_293.8;107.086_208.6;109.102_199.8;111.0806_675.8;119.0877_138.1;121.1007_352.6;123.0804_117.5;133.1011_249.8;135.1169_185.1;145.1013_617.0;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 20 59 623 623_CNP0196878 0.8533386896041688 0.5590116262692358 InChI=1S/C15H22O/c1-9-5-8-15-11(3)10(2)13(16)14(15,4)7-6-12(9)15/h9,12H,5-8H2,1-4H3 1492.0;1392.0;1492.0;1492.0;1392.0;1539.0;1539.0;1492.0;1439.0;1392.0;696.0;1492.0;1244.0;1244.0;843.0;1044.0;743.0;1392.0;1592.0;796.0 2 79.054:[C]([C])=C([C])[C][C];81.0696:[C]1[C][C]([C])[C][C]1;83.0869:[C]1[C][C]([C])[C][C]1;93.0695:[C]1[C][C][C]([C])[C]1[C];95.0855:[C]([C])([C])[C]([C])[C][C];107.086:[C]1[C][C][C]([C][C])[C]1[C];109.102:[C][C][C]([C]([C])[C])[C][C];111.0806:C([C])(=[C][C])C([C][C])=O;119.0877:[C]1[C][C]2[C][C][C][C]2[C]1[C];121.1007:[C]1[C][C]2[C][C][C][C]2[C]1[C];123.0804:C([C])(=[C][C])C([C]([C])[C])=O;133.1011:[C]1[C][C]([C])[C][C]1C([C])=[C][C];135.1169:[C]1[C][C]2[C]([C])[C][C][C]2[C]1[C];145.1013:[C]1[C][C][C]2C([C])=C([C])[C]C12[C];159.117:[C]1[C][C]C2([C])C([C])=C([C])[C]C12[C];161.1318:[C]1[C][C]C2([C])C([C])=C([C])[C]C12[C];163.1127:[C]1[C][C][C]2C([C])=C([C])C(C12[C])=O;173.132:[C]1[C][C]2[C][C][C]C2(C([C])=[C][C])[C]1[C];201.163:[C]1[C][C]2[C]([C])[C][C]C32C([C])=C([C])[C]C13[C];202.1665:[C]1[C][C]2[C]([C])[C][C]C32C([C])=C([C])[C]C13[C] 218.167065324 CNP0170529 C15H22O 79.054:[C6H8-H]+;81.0696:[C6H9]+;83.0869:[C6H9+H]+H+;93.0695:[C7H10-H]+;95.0855:[C7H11]+;107.086:[C8H12-H]+;109.102:[C8H13]+;111.0806:[C7H9O+H]+H+;119.0877:[C9H13-2H]+;121.1007:[C9H13]+;123.0804:[C8H11O]+;133.1011:[C10H15-2H]+;135.1169:[C10H16-H]+;145.1013:[C11H14-H]+;159.117:[C12H16-H]+;161.1318:[C12H16]+H+;163.1127:[C11H14O]+H+;173.132:[C13H19-2H]+;201.163:[C15H22-H]+;202.1665:[C15H22]+ UHFFFAOYSA WRSMTJOLBOXBOD 626.1702690427264 79.054_193.9;81.0696_323.2;83.0869_323.2;93.0695_323.2;95.0855_293.8;107.086_208.6;109.102_199.8;111.0806_675.8;119.0877_138.1;121.1007_352.6;123.0804_117.5;133.1011_249.8;135.1169_185.1;145.1013_617.0;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 20 59 623 623_CNP0170529 0.8410720695474921 0.5582153876765577 InChI=1S/C15H22O/c1-9-5-6-15-11(3)10(2)8-14(15,4)13(16)7-12(9)15/h8-9,11-12H,5-7H2,1-4H3 1492.0;1392.0;1492.0;1492.0;1392.0;1539.0;1244.0;1044.0;1492.0;1392.0;696.0;1392.0;1244.0;1592.0;843.0;1392.0;743.0;1392.0;1539.0;1439.0 2 79.054:C([C])(=[C])[C]([C])[C];81.0696:[C]([C])([C])[C][C][C];83.0869:[C]([C])([C])[C][C][C];93.0695:C([C])(=[C])[C]([C])[C][C];95.0855:[C]([C])([C])[C]([C])[C][C];107.086:[C]([C])[C][C]([C])C([C])=[C];109.102:[C]([C])([C])[C][C]([C])[C][C];111.0806:[C]([C])[C][C]C([C][C])=O;119.0877:C1([C])=[C][C]([C])[C]([C])[C]1[C];121.1007:C1([C])=[C][C]([C])[C]([C])[C]1[C];123.0804:C([C])(=[C][C]([C])[C]=O)[C][C];133.1011:[C]1[C][C]([C])[C]2[C][C][C]([C])[C]12;135.1169:[C]1[C][C]([C])[C]2[C][C][C]([C])[C]12;145.1013:C1([C])=[C]C2([C])[C][C][C][C]2[C]1[C];159.117:[C]1[C][C][C]C12[C]([C])C([C])=[C][C]2[C];161.1318:[C]1[C][C][C]C12[C]([C])C([C])=[C][C]2[C];163.1127:C1([C])=[C]C2([C])C([C][C][C]2[C]1[C])=O;173.132:[C]1[C][C][C]([C])C12[C]([C])C([C])=[C][C]2[C];201.163:[C]1[C][C]([C])[C]2[C][C]C3([C])[C]=C([C])[C]([C])C123;202.1665:[C]1[C][C]([C])[C]2[C][C]C3([C])[C]=C([C])[C]([C])C123 218.167065324 CNP0284848 C15H22O 79.054:[C6H8-H]+;81.0696:[C6H9]+;83.0869:[C6H9+H]+H+;93.0695:[C7H10-H]+;95.0855:[C7H11]+;107.086:[C8H12-H]+;109.102:[C8H13]+;111.0806:[C7H10O]+H+;119.0877:[C9H13-2H]+;121.1007:[C9H13]+;123.0804:[C8H11O]+;133.1011:[C10H14-H]+;135.1169:[C10H14]+H+;145.1013:[C11H14-H]+;159.117:[C12H17-2H]+;161.1318:[C12H17]+;163.1127:[C11H14O]+H+;173.132:[C13H19-2H]+;201.163:[C15H22-H]+;202.1665:[C15H22]+ UHFFFAOYSA WTORUARCGCVBSQ 625.2783717898428 79.054_193.9;81.0696_323.2;83.0869_323.2;93.0695_323.2;95.0855_293.8;107.086_208.6;109.102_199.8;111.0806_675.8;119.0877_138.1;121.1007_352.6;123.0804_117.5;133.1011_249.8;135.1169_185.1;145.1013_617.0;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 20 59 623 623_CNP0284848 0.804065493979651 0.5572249497647016 InChI=1S/C15H22O/c1-12-5-4-6-13(2)15(12,3)9-7-14-8-10-16-11-14/h8,10-11,13H,1,4-7,9H2,2-3H3 1244.0;1044.0;1044.0;1244.0;796.0;2251.0;1772.0;2282.0;796.0;1572.0;696.0;696.0;2020.0;1803.0;2120.0;1586.0;796.0;696.0;1486.0;2382.0;2282.0;2120.0;796.0 2 79.054:[C]([C][C][C])[C]=[C];81.0696:[C]([C][C][C])[C]=[C];83.0869:[C]([C])[C]([C])[C][C];93.0695:[C](=[C])C([C])([C])[C][C];95.0855:[C]([C][C][C][C])[C]=[C];105.0693:[C]([C]c([c][c])[c])[C][C];107.086:[C]1[C][C][C][C]([C])C1=[C];109.102:[C]1[C][C][C][C]([C])C1=[C];111.0806:[C]([C][c][c]o[c])[C][C];119.0877:[C]([C][c])C([C])([C]=[C])[C][C];121.1007:[C]1[C][C][C]C([C])([C])C1=[C];123.0804:[C]([C]c1[c][c]o[c]1)[C][C];130.0752:[C]([C]c([c][c])[c])[C]([C])[C]=[C];131.0856:[C]([C]c([c][c])[c])[C]([C])[C]=[C];133.1011:[C]([C][c])C([C])(C(=[C])[C])[C][C];135.1169:[C]1[C][C][C]C([C])([C][C])C1=[C];145.1013:[C]([C][c][c][c])C([C])([C]=[C])[C][C];159.117:[C]1[C][C][C]C([C])([C][C][c][c])C1=[C];161.1318:[C]1[C][C][C]C([C])([C][C][c][c])C1=[C];163.1127:[C]([C]c1[c][c]o[c]1)[C]([C])C(=[C])[C];173.132:[C]1[C][C][C]C([C])([C][C][c][c][c])C1=[C];201.163:[C]1[C][C][C]([C])C([C])([C][C]c([c][c])[c])C1=[C];202.1665:[C]1[C][C][C]([C])C([C])([C][C]c([c][c])[c])C1=[C] 218.167065324 CNP0244759 C15H22O 79.054:[C6H9-2H]+;81.0696:[C6H9]+;83.0869:[C6H11]+;93.0695:[C7H11-2H]+;95.0855:[C7H12-H]+;105.0693:[C8H10-H]+;107.086:[C8H12-H]+;109.102:[C8H12]+H+;111.0806:[C7H9O+H]+H+;119.0877:[C9H13-2H]+;121.1007:[C9H14-H]+;123.0804:[C8H10O]+H+;130.0752:[C10H12-2H]+;131.0856:[C10H12-H]+;133.1011:[C10H15-2H]+;135.1169:[C10H16-H]+;145.1013:[C11H15-2H]+;159.117:[C12H17-2H]+;161.1318:[C12H17]+;163.1127:[C11H14O]+H+;173.132:[C13H18-H]+;201.163:[C15H22-H]+;202.1665:[C15H22]+ UHFFFAOYSA VFZHDBFYTSLCHG 624.1689444638388 79.054_193.9;81.0696_323.2;83.0869_323.2;93.0695_323.2;95.0855_293.8;105.0693_470.1;107.086_208.6;109.102_199.8;111.0806_675.8;119.0877_138.1;121.1007_352.6;123.0804_117.5;130.0752_135.2;131.0856_293.8;133.1011_249.8;135.1169_185.1;145.1013_617.0;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 23 59 623 623_CNP0244759 0.6986595791990691 0.5540236078061719 InChI=1S/C15H22O/c1-9(2)10-8-11-14(3)6-5-7-15(11,4)13(14)12(10)16/h11,13H,5-8H2,1-4H3 1244.0;1492.0;1392.0;1392.0;1492.0;1392.0;1455.0;1244.0;1355.0;1044.0;1144.0;796.0;1392.0;1244.0;1244.0;843.0;796.0;743.0;1392.0;1539.0;796.0 2 79.0215:[C]([C])=C([C])[C]=O;79.054:[C]1([C])[C][C]([C])[C]1;81.0696:C([C])([C])=[C][C][C];83.0869:[C]([C])[C]([C])[C][C];93.0695:[C]1([C])[C]([C])[C][C]1[C];95.0855:[C]1([C])[C]([C])[C][C]1[C];105.0693:[C]1[C][C]C2([C])[C][C]1[C]2;107.086:[C]1[C][C]C2([C])[C][C]1[C]2;109.102:[C]1[C][C]C2([C])[C][C]1[C]2;111.0806:[C][C][C][C]([C])[C][C]=O;119.0877:[C]1[C][C]C2([C])[C]([C])[C]1[C]2;121.1007:[C]1[C][C]C2([C])[C]C1([C])[C]2;123.0804:[C]1([C])[C]([C])[C]([C]=O)[C]1[C];133.1011:[C]1[C][C]C2([C])[C]C1([C])[C]2[C];135.1169:[C]1[C][C]C2([C])[C]([C])C1([C])[C]2;159.117:[C]1[C][C]C2([C])[C]3[C][C][C][C]2C13[C];161.1318:[C]1[C][C]C2([C])[C]3[C][C][C][C]2C13[C];163.1127:[C]1[C][C]C2([C])[C]([C])C1([C])[C]2[C]=O;173.132:[C]1[C][C]C2([C])[C]([C][C]=[C][C])C1([C])[C]2;201.163:[C]1[C][C]C2([C])[C]3[C]C(=C([C])[C])[C][C]2C13[C];202.1665:[C]1[C][C]C2([C])[C]3[C]C(=C([C])[C])[C][C]2C13[C] 218.167065324 CNP0316140 C15H22O 79.0215:[C5H5O-2H]+;79.054:[C6H8-H]+;81.0696:[C6H9]+;83.0869:[C6H10]+H+;93.0695:[C7H10-H]+;95.0855:[C7H10]+H+;105.0693:[C8H11-2H]+;107.086:[C8H11]+;109.102:[C8H11+H]+H+;111.0806:[C7H10O]+H+;119.0877:[C9H13-2H]+;121.1007:[C9H14-H]+;123.0804:[C8H10O]+H+;133.1011:[C10H14-H]+;135.1169:[C10H16-H]+;159.117:[C12H16-H]+;161.1318:[C12H16]+H+;163.1127:[C11H16O-H]+;173.132:[C13H19-2H]+;201.163:[C15H22-H]+;202.1665:[C15H22]+ UHFFFAOYSA BBZWSYDKASNBSO 620.5829990894132 79.0215_146.9;79.054_193.9;81.0696_323.2;83.0869_323.2;93.0695_323.2;95.0855_293.8;105.0693_470.1;107.086_208.6;109.102_199.8;111.0806_675.8;119.0877_138.1;121.1007_352.6;123.0804_117.5;133.1011_249.8;135.1169_185.1;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 21 59 623 623_CNP0316140 0.8051879988331003 0.5499399882404015 InChI=1S/C15H22O/c1-14(2)7-4-8-15(3)12-10-16-9-11(12)5-6-13(14)15/h9-10,13H,4-8H2,1-3H3 796.0;2151.0;1920.0;796.0;2020.0;1920.0;1592.0;1244.0;1044.0;2020.0;2282.0;2182.0;1244.0;1144.0;2382.0;2282.0;2020.0;1244.0;2282.0;1772.0;1572.0;696.0;1803.0;1586.0;1486.0 2 79.0215:c1([C])[c]o[c][c]1;79.054:[C]([C])[C]([C])[c][c];81.0696:[C][C][C][C]([C])[c];83.0869:[C]([C][C])[C]([C])[C];91.0547:[C]1[C][c][c][C]([C])[C]1;93.0695:[C]1[C][c][c][C]([C])[C]1;95.0855:[C]([C][C])C([C])([C])[C];107.086:[C]1[C][C][C]([C])[C][C]1[C];109.102:[C]1[C][C][C]([C])[C][C]1[C];111.0806:[C]([C])[C]([C])[c][c]o[c];117.0685:[C]1[C]c([c])c([c])[C]([C])[C]1;119.0877:[C]1[C]c([c])c([c])[C]([C])[C]1;121.1007:[C]1[C][C][C]([C])[C]([C])[C]1[C];123.0804:c1([C])[c]o[c]c1[C]([C])[C];130.0752:[C]1[C]c([c])c([c])C([C])([C])[C]1;131.0856:[C]1[C]c([c])c([c])C([C])([C])[C]1;133.1011:[C]1[C][c][c]C([C])([C][C][C])[C]1;135.1169:[C]([C])[C]1[C]([C])[C][C][C][C]1[C];145.1013:[C]1[C]c([c])c([c])C([C])([C][C])[C]1;159.117:[C]1[C][c][c]C2([C])[C][C][C][C]([C])[C]12;161.1318:[C]1[C][c][c]C2([C])[C][C][C][C]([C])[C]12;163.1127:[C]1[C]c2[c]o[c]c2C([C])([C][C])[C]1;173.132:[C]1[C][c]c([c])C2([C])[C][C][C][C]([C])[C]12;201.163:[C]1[C]c([c])c([c])C2([C])[C][C][C]C([C])([C])[C]12;202.1665:[C]1[C]c([c])c([c])C2([C])[C][C][C]C([C])([C])[C]12 218.167065324 CNP0193837 C15H22O 79.0215:[C5H4O-H]+;79.054:[C6H8-H]+;81.0696:[C6H9]+;83.0869:[C6H12-H]+;91.0547:[C7H8-H]+;93.0695:[C7H8]+H+;95.0855:[C7H13-2H]+;107.086:[C8H13-2H]+;109.102:[C8H13]+;111.0806:[C7H9O+H]+H+;117.0685:[C9H10-H]+;119.0877:[C9H10]+H+;121.1007:[C9H15-2H]+;123.0804:[C8H9O+H]+H+;130.0752:[C10H12-2H]+;131.0856:[C10H12-H]+;133.1011:[C10H14-H]+;135.1169:[C10H17-2H]+;145.1013:[C11H14-H]+;159.117:[C12H17-2H]+;161.1318:[C12H17]+;163.1127:[C11H14O]+H+;173.132:[C13H18-H]+;201.163:[C15H22-H]+;202.1665:[C15H22]+ UHFFFAOYSA MPZXOTRFHATPCS 616.0087808764005 79.0215_146.9;79.054_193.9;81.0696_323.2;83.0869_323.2;91.0547_734.6;93.0695_323.2;95.0855_293.8;107.086_208.6;109.102_199.8;111.0806_675.8;117.0685_258.6;119.0877_138.1;121.1007_352.6;123.0804_117.5;130.0752_135.2;131.0856_293.8;133.1011_249.8;135.1169_185.1;145.1013_617.0;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 25 59 623 623_CNP0193837 0.6905089649833557 0.5489313337636347 InChI=1S/C15H22O/c1-9-7-13(16)15-10(2)5-6-11(8-12(9)15)14(15,3)4/h7,10-12H,5-6,8H2,1-4H3 1492.0;1492.0;1392.0;1392.0;1492.0;1392.0;1539.0;1539.0;1408.0;1492.0;1392.0;696.0;1392.0;1244.0;843.0;1492.0;743.0;1392.0;1244.0;1044.0 2 79.0215:[C]([C])=[C]C([C])=O;79.054:C([C])(=[C])[C][C][C];81.0696:C([C])(=[C])[C][C][C];83.0869:[C]([C])[C][C]([C])[C];93.0695:C([C])(=[C])[C][C][C][C];95.0855:C([C])(=[C])[C][C][C][C];107.086:[C]([C])[C][C][C]C([C])=[C];109.102:[C]([C])[C][C][C]C([C])=[C];111.0806:[C]([C])[C]([C]=O)[C]([C])[C];121.1007:[C]([C])[C]1[C][C][C]C1([C])[C];123.0804:[C]([C])=[C]C([C][C]([C])[C])=O;133.1011:[C]1[C][C][C]2[C][C][C]1C2([C])[C];135.1169:[C]1[C][C][C]2[C][C][C]1C2([C])[C];145.1013:C1([C])=[C][C][C]2[C]1[C][C]C2([C])[C];159.117:C1([C])=[C][C][C]2[C]1[C][C]([C])C2([C])[C];161.1318:[C]1[C][C]([C])[C]2[C]([C][C]1C2([C])[C])[C];163.1127:C1([C])=[C]C([C]2[C]1[C][C]C2([C])[C])=O;173.132:[C]1[C][C]([C])[C]2[C]([C][C]1C2([C])[C])[C]=[C];201.163:[C]1[C][C]([C])C23[C]([C][C]1C2([C])[C])C([C])=[C][C]3;202.1665:[C]1[C][C]([C])C23[C]([C][C]1C2([C])[C])C([C])=[C][C]3 218.167065324 CNP0309740 C15H22O 79.0215:[C5H4O-H]+;79.054:[C6H8-H]+;81.0696:[C6H8]+H+;83.0869:[C6H10]+H+;93.0695:[C7H10-H]+;95.0855:[C7H10]+H+;107.086:[C8H12-H]+;109.102:[C8H12]+H+;111.0806:[C7H10O]+H+;121.1007:[C9H14-H]+;123.0804:[C8H10O]+H+;133.1011:[C10H15-2H]+;135.1169:[C10H15]+;145.1013:[C11H14-H]+;159.117:[C12H16-H]+;161.1318:[C12H18-H]+;163.1127:[C11H14O]+H+;173.132:[C13H19-2H]+;201.163:[C15H22-H]+;202.1665:[C15H22]+ UHFFFAOYSA BSDFKVHDDFHAFR 614.8789484804208 79.0215_146.9;79.054_193.9;81.0696_323.2;83.0869_323.2;93.0695_323.2;95.0855_293.8;107.086_208.6;109.102_199.8;111.0806_675.8;121.1007_352.6;123.0804_117.5;133.1011_249.8;135.1169_185.1;145.1013_617.0;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 20 59 623 623_CNP0309740 0.8435472065425844 0.5482775530375407 InChI=1S/C15H22O/c1-12-5-4-9-15(2,3)14(12)7-6-13-8-10-16-11-13/h7-8,10-12H,4-6,9H2,1-3H3 2036.0;1244.0;1044.0;796.0;2120.0;1244.0;1044.0;2282.0;1772.0;2020.0;1160.0;1572.0;960.0;696.0;1803.0;2282.0;2120.0;1586.0;796.0;1486.0;2382.0;2282.0;2020.0;796.0 2 79.0215:[C][C][c][c]o[c];79.054:[C](=[C])C([C])([C])[C];81.0696:[C](=[C])C([C])([C])[C];83.0869:[C][C][C][C]([C])[C];91.0547:[C]([C][c])=[C][C]([C])[C];93.0695:[C]([C])C(=[C])[C]([C])[C];95.0855:[C]([C])C(=[C])[C]([C])[C];105.0693:[C]([C][c][c])=[C][C]([C])[C];107.086:[C]1[C][C]C([C])([C])[C][C]1;109.102:[C]1[C][C]C([C])([C])[C][C]1;117.0685:[C]([C]c([c][c])[c])=[C][C][C];119.0877:[C]([C][C])[C]([C])[C]=[C][C][c];121.1007:[C]1[C][C]C([C])([C])C(=[C])[C]1;130.0752:[C]([C]c([c][c])[c])=[C][C]([C])[C];131.0856:[C]([C]c([c][c])[c])=[C][C]([C])[C];133.1011:[C]([C][C])[C]([C])[C]=[C][C][c][c];135.1169:[C]1[C][C]C([C])([C])C(=[C][C])[C]1;145.1013:[C]([C]c([c][c])[c])=[C]C([C])([C])[C];159.117:[C]1[C][C]C([C])([C])C(=[C][C][c][c])[C]1;161.1318:[C]1[C][C]C([C])([C])C(=[C][C][c][c])[C]1;163.1127:[C]([C]c1[c][c]o[c]1)=[C]C([C])([C])[C];173.132:[C]1[C][C]C([C])([C])C(=[C][C][c][c][c])[C]1;201.163:[C]1[C][C]C([C])([C])C(=[C][C]c([c][c])[c])[C]1[C];202.1665:[C]1[C][C]C([C])([C])C(=[C][C]c([c][c])[c])[C]1[C] 218.167065324 CNP0111998 C15H22O 79.0215:[C5H5O-2H]+;79.054:[C6H9-2H]+;81.0696:[C6H9]+;83.0869:[C6H12-H]+;91.0547:[C7H9-2H]+;93.0695:[C7H11-2H]+;95.0855:[C7H11]+;105.0693:[C8H10-H]+;107.086:[C8H13-2H]+;109.102:[C8H13]+;117.0685:[C9H10-H]+;119.0877:[C9H13-2H]+;121.1007:[C9H14-H]+;130.0752:[C10H12-2H]+;131.0856:[C10H12-H]+;133.1011:[C10H14-H]+;135.1169:[C10H16-H]+;145.1013:[C11H14-H]+;159.117:[C12H17-2H]+;161.1318:[C12H17]+;163.1127:[C11H14O]+H+;173.132:[C13H18-H]+;201.163:[C15H22-H]+;202.1665:[C15H22]+ UHFFFAOYSA UQRKWSKUVUJLMS 614.1466237238047 79.0215_146.9;79.054_193.9;81.0696_323.2;83.0869_323.2;91.0547_734.6;93.0695_323.2;95.0855_293.8;105.0693_470.1;107.086_208.6;109.102_199.8;117.0685_258.6;119.0877_138.1;121.1007_352.6;130.0752_135.2;131.0856_293.8;133.1011_249.8;135.1169_185.1;145.1013_617.0;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 24 59 623 623_CNP0111998 0.6986072895715871 0.5478437865675343 InChI=1S/C15H22O/c1-11-10-16-15-9-13(11)6-8-14(15,3)7-4-5-12(15)2/h5,13H,1,4,6-10H2,2-3H3 1504.0;1392.0;1392.0;1492.0;1256.0;1392.0;1880.0;808.0;1404.0;1392.0;796.0;1392.0;1056.0;820.0;1404.0;720.0;1392.0;1516.0;1404.0 2 79.054:[C]([C])=C([C])[C][C];81.0696:[C][C][C]([C])[C]=[C];83.0869:[C]([C])[C]([C])[C][C];93.0695:[C]([C][C][C]=[C])[C][C];95.0855:[C]([C][C][C][C])=[C][C];107.086:[C]([C])[C]([C])[C]C([C])=[C];109.102:[C]([C][C][C]=[C])[C]([C])[C];111.0806:[C]([C])=C([C])[C]([C])O[C];121.1007:[C]([C])C([C])([C])[C]C([C])=[C];123.0804:[C](=[C])[C]O[C]([C])C([C])=[C];133.1011:[C]1[C][C]([C][C][C]1[C])C(=[C])[C];135.1169:[C]([C])C([C])([C])[C]([C])C([C])=[C];145.1013:[C]=1[C][C]C2([C])[C][C][C][C][C]2[C]1;159.117:[C]1[C][C]([C][C]([C][C])[C]1[C])C(=[C])[C];161.1318:[C]=1[C][C]C2([C])[C][C][C][C][C]2C1[C];163.1127:[C]1[C][C]2[C][C](C1([C])[C])O[C]C2=[C];173.132:[C]=1[C][C]C2([C])[C][C][C]([C][C]2[C]1)[C]=[C];201.163:[C]=1[C][C]C2([C])[C][C][C]([C][C]2C1[C])C(=[C])[C];202.1665:[C]=1[C][C]C2([C])[C][C][C]([C][C]2C1[C])C(=[C])[C] 218.167065324 CNP0076303 C15H22O 79.054:[C6H8-H]+;81.0696:[C6H9]+;83.0869:[C6H11]+;93.0695:[C7H10-H]+;95.0855:[C7H11]+;107.086:[C8H11]+;109.102:[C8H12]+H+;111.0806:[C7H10O]+H+;121.1007:[C9H13]+;123.0804:[C8H10O]+H+;133.1011:[C10H14-H]+;135.1169:[C10H15]+;145.1013:[C11H15-2H]+;159.117:[C12H17-2H]+;161.1318:[C12H18-H]+;163.1127:[C11H16O-H]+;173.132:[C13H17]+;201.163:[C15H22-H]+;202.1665:[C15H22]+ UHFFFAOYSA VBXNDZXATCMJKH 613.6607453369127 79.054_193.9;81.0696_323.2;83.0869_323.2;93.0695_323.2;95.0855_293.8;107.086_208.6;109.102_199.8;111.0806_675.8;121.1007_352.6;123.0804_117.5;133.1011_249.8;135.1169_185.1;145.1013_617.0;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 19 59 623 623_CNP0076303 0.7582042243265257 0.5461625951386274 InChI=1S/C15H22O/c1-12-5-4-9-15(2,3)14(12)7-6-13-8-10-16-11-13/h8,10-11H,4-7,9H2,1-3H3 1244.0;1044.0;796.0;2446.0;1244.0;1044.0;2282.0;1772.0;2384.0;796.0;1572.0;696.0;696.0;1803.0;2282.0;2120.0;1586.0;796.0;1486.0;2382.0;2282.0;2020.0;796.0 2 79.054:[C]([C])C([C])=[C][C];81.0696:[C]([C])C([C])=[C][C];83.0869:[C][C][C][C]([C])[C];91.0547:[C]([C]c([c][c])[c])[C];93.0695:[C]([C])=C([C])[C]([C])[C];95.0855:[C]([C])=C([C])[C]([C])[C];105.0693:[C]([C][c][c])[C][C]([C])[C];107.086:[C]1[C][C]C([C])([C])[C]=[C]1;109.102:[C]1[C][C]C([C])([C])[C]=[C]1;117.0685:[C]([C]c([c][c])[c])[C]=[C][C];119.0877:[C]([C][C])C([C])=[C][C][C][c];121.1007:[C]1[C][C]C([C])([C])C([C])=[C]1;130.0752:[C]([C]c([c][c])[c])[C]=C([C])[C];131.0856:[C]([C]c([c][c])[c])[C]=C([C])[C];133.1011:[C]([C][C])C([C])=[C][C][C][c][c];135.1169:[C]1[C][C]C([C])([C])C([C][C])=[C]1;145.1013:[C]([C])C([C])=[C][C][C]c([c][c])[c];159.117:[C]1[C][C]C([C])([C])C([C][C][c][c])=[C]1;161.1318:[C]1[C][C]C([C])([C])C([C][C][c][c])=[C]1;163.1127:[C]([C])C([C])=[C][C][C]c1[c][c]o[c]1;173.132:[C]1[C][C]C([C])([C])C([C][C][c][c][c])=[C]1;201.163:[C]1[C][C]C([C])([C])C([C][C]c([c][c])[c])=C1[C];202.1665:[C]1[C][C]C([C])([C])C([C][C]c([c][c])[c])=C1[C] 218.167065324 CNP0399470 C15H22O 79.054:[C6H9-2H]+;81.0696:[C6H9]+;83.0869:[C6H12-H]+;91.0547:[C7H7]+;93.0695:[C7H11-2H]+;95.0855:[C7H11]+;105.0693:[C8H11-2H]+;107.086:[C8H12-H]+;109.102:[C8H12]+H+;117.0685:[C9H10-H]+;119.0877:[C9H13-2H]+;121.1007:[C9H14-H]+;130.0752:[C10H12-2H]+;131.0856:[C10H12-H]+;133.1011:[C10H14-H]+;135.1169:[C10H16-H]+;145.1013:[C11H14-H]+;159.117:[C12H17-2H]+;161.1318:[C12H17]+;163.1127:[C11H14O]+H+;173.132:[C13H18-H]+;201.163:[C15H22-H]+;202.1665:[C15H22]+ UHFFFAOYSA LJRKHCGOCFDRRA 611.777578619296 79.054_193.9;81.0696_323.2;83.0869_323.2;91.0547_734.6;93.0695_323.2;95.0855_293.8;105.0693_470.1;107.086_208.6;109.102_199.8;117.0685_258.6;119.0877_138.1;121.1007_352.6;130.0752_135.2;131.0856_293.8;133.1011_249.8;135.1169_185.1;145.1013_617.0;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 23 59 623 623_CNP0399470 0.6965926389265503 0.5459431142728272 InChI=1S/C15H22O/c1-11(2)14-8-9-15(16-14)7-5-6-12(3)13(15,4)10-14/h5,7,12H,1,6,8-10H2,2-4H3 1504.0;1404.0;1504.0;1504.0;1392.0;1880.0;1268.0;1068.0;1404.0;1392.0;696.0;1144.0;1516.0;820.0;1404.0;720.0;1308.0;1516.0;1404.0 2 79.054:[C][C]=[C][C][C][C];81.0696:C(=[C])([C])[C]([C])[C];83.0869:C(=[C])([C])[C]([C])[C];93.0695:[C]([C]=[C][C][C])[C][C];95.0855:[C]([C]=[C])[C]([C])[C][C];107.086:[C](=[C])[C][C]([C])[C]([C])[C];109.102:[C]([C]=[C])[C]([C])[C]([C])[C];111.0806:[C]1[C][C]2[C][C]([C])[C]1O2;121.1007:[C](=[C])[C]([C])[C]([C])[C]([C])[C];123.0804:[C]1[C][C]2[C][C]([C])C1([C])O2;133.1011:[C]1[C][C]([C][C]([C])[C]1)C(=[C])[C];135.1169:[C](=[C])[C]([C])C([C])([C])[C]([C])[C];145.1013:[C]1[C][C]([C][C]([C])[C]1[C])C(=[C])[C];159.117:[C]1[C]=[C][C]2[C][C][C][C]C2([C])[C]1[C];161.1318:[C]1[C]=[C][C]2[C][C][C][C]C2([C])[C]1[C];163.1127:[C]1[C]=[C]C23[C][C][C]([C]C2([C])[C]1)O3;173.132:[C][C]=[C][C]1[C][C][C]([C][C]1[C])C(=[C])[C];201.163:[C]1[C]=[C][C]2[C][C][C]([C]C2([C])[C]1[C])C(=[C])[C];202.1665:[C]1[C]=[C][C]2[C][C][C]([C]C2([C])[C]1[C])C(=[C])[C] 218.167065324 CNP0185754 C15H22O 79.054:[C6H8-H]+;81.0696:[C6H9]+;83.0869:[C6H9+H]+H+;93.0695:[C7H10-H]+;95.0855:[C7H11]+;107.086:[C8H11]+;109.102:[C8H13]+;111.0806:[C7H9O+H]+H+;121.1007:[C9H13]+;123.0804:[C8H10O]+H+;133.1011:[C10H14-H]+;135.1169:[C10H15]+;145.1013:[C11H15-2H]+;159.117:[C12H17-2H]+;161.1318:[C12H17]+;163.1127:[C11H14O]+H+;173.132:[C13H18-H]+;201.163:[C15H22-H]+;202.1665:[C15H22]+ UHFFFAOYSA QDVFFOQYCXJEMT 611.5317297204009 79.054_193.9;81.0696_323.2;83.0869_323.2;93.0695_323.2;95.0855_293.8;107.086_208.6;109.102_199.8;111.0806_675.8;121.1007_352.6;123.0804_117.5;133.1011_249.8;135.1169_185.1;145.1013_617.0;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 19 59 623 623_CNP0185754 0.7593599314081521 0.5451215667323315 InChI=1S/C15H22O/c1-9-5-6-15-8-11(9)14(3,4)13(15)12(16)7-10(15)2/h5,10-11,13H,6-8H2,1-4H3 1492.0;1392.0;1392.0;1392.0;1392.0;1244.0;1044.0;1492.0;1392.0;796.0;1392.0;1244.0;1856.0;843.0;1392.0;743.0;1492.0;1244.0;1044.0;1144.0 2 79.054:[C]([C]=[C][C])[C][C];81.0696:[C][C]=C([C])[C][C];83.0869:[C]([C])([C])[C]([C])[C];93.0695:C([C])(=[C])[C][C][C][C];95.0855:C([C])(=[C])[C][C]([C])[C];107.086:C([C])(=[C])[C]C([C])([C])[C];109.102:C([C])(=[C])[C]([C])[C]([C])[C];111.0806:[C]([C])([C][C]=O)[C]([C])[C];119.0877:[C]([C])[C]1[C][C]C([C])([C])[C]1;121.1007:C([C])(=[C])[C][C][C]([C])[C][C];123.0804:[C]([C])C([C])([C])[C]C([C])=O;131.0856:[C]1[C]=[C][C]2[C][C]1[C]C2([C])[C];133.1011:[C]1[C]=[C][C]2[C][C]1[C]C2([C])[C];135.1169:[C]1[C]=[C][C]2[C][C]1[C]C2([C])[C];159.117:[C]1[C]=[C][C]2[C]C1([C][C])[C]C2([C])[C];161.1318:[C]1[C]=[C][C]2[C]C1([C][C])[C]C2([C])[C];163.1127:[C]1([C])[C]C([C]2C([C])([C])[C][C][C]12)=O;173.132:[C]1[C]=[C][C]2[C]C1([C]([C])[C])[C]C2([C])[C];201.163:[C]1[C]=C([C])[C]2[C]C13[C]([C])[C][C][C]3C2([C])[C];202.1665:[C]1[C]=C([C])[C]2[C]C13[C]([C])[C][C][C]3C2([C])[C] 218.167065324 CNP0152108 C15H22O 79.054:[C6H8-H]+;81.0696:[C6H9]+;83.0869:[C6H10]+H+;93.0695:[C7H9]+;95.0855:[C7H11]+;107.086:[C8H12-H]+;109.102:[C8H13]+;111.0806:[C7H10O]+H+;119.0877:[C9H13-2H]+;121.1007:[C9H13]+;123.0804:[C8H12O-H]+;131.0856:[C10H13-2H]+;133.1011:[C10H13]+;135.1169:[C10H13+H]+H+;159.117:[C12H17-2H]+;161.1318:[C12H17]+;163.1127:[C11H16O-H]+;173.132:[C13H19-2H]+;201.163:[C15H22-H]+;202.1665:[C15H22]+ UHFFFAOYSA ORWURSUFHQIHMR 610.6114829486177 79.054_193.9;81.0696_323.2;83.0869_323.2;93.0695_323.2;95.0855_293.8;107.086_208.6;109.102_199.8;111.0806_675.8;119.0877_138.1;121.1007_352.6;123.0804_117.5;131.0856_293.8;133.1011_249.8;135.1169_185.1;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 20 59 623 623_CNP0152108 0.8082642371183766 0.5424709343402309 InChI=1S/C15H22O/c1-12-5-4-9-15(2,3)14(12)7-6-13-8-10-16-11-13/h8,10-11,14H,1,4-7,9H2,2-3H3 1244.0;1044.0;796.0;2282.0;1244.0;1044.0;2282.0;1772.0;796.0;1572.0;696.0;696.0;1803.0;2282.0;2120.0;1586.0;796.0;1486.0;1508.0;2382.0;2282.0;2020.0;796.0 2 79.054:[C]([C])C(=[C])[C][C];81.0696:[C]([C])C(=[C])[C][C];83.0869:[C][C][C][C]([C])[C];91.0547:[C]([C]c([c][c])[c])[C];93.0695:[C](=[C])[C]([C])[C]([C])[C];95.0855:[C](=[C])[C]([C])[C]([C])[C];107.086:[C]1[C][C][C]([C])[C]C1=[C];109.102:[C]1[C][C][C]([C])[C]C1=[C];117.0685:[C]([C]c([c][c])[c])[C][C]=[C];119.0877:[C]([C][C])C(=[C])[C][C][C][c];121.1007:[C]1[C][C][C]([C])[C]([C])C1=[C];123.0804:[C]([C]c1[c][c]o[c]1)[C][C];130.0752:[C]([C]c([c][c])[c])[C]C(=[C])[C];131.0856:[C]([C]c([c][c])[c])[C]C(=[C])[C];133.1011:[C]([C][C])C(=[C])[C][C][C][c][c];135.1169:[C]1[C][C][C]([C])[C]([C][C])C1=[C];145.1013:[C]([C])C(=[C])[C][C][C]c([c][c])[c];159.117:[C]1[C][C][C]([C])[C]([C][C][c][c])C1=[C];161.1318:[C]1[C][C][C]([C])[C]([C][C][c][c])C1=[C];163.1127:[C]([C])C(=[C])[C][C][C]c1[c][c]o[c]1;173.132:[C]1[C][C][C]([C])[C]([C][C]c([c])[c])C1=[C];201.163:[C]1[C][C]C([C])([C])[C]([C][C]c([c][c])[c])C1=[C];202.1665:[C]1[C][C]C([C])([C])[C]([C][C]c([c][c])[c])C1=[C] 218.167065324 CNP0255144 C15H22O 79.054:[C6H9-2H]+;81.0696:[C6H9]+;83.0869:[C6H12-H]+;91.0547:[C7H8-H]+;93.0695:[C7H11-2H]+;95.0855:[C7H11]+;107.086:[C8H12-H]+;109.102:[C8H12]+H+;117.0685:[C9H10-H]+;119.0877:[C9H13-2H]+;121.1007:[C9H14-H]+;123.0804:[C8H8O+2H]+H+;130.0752:[C10H12-2H]+;131.0856:[C10H12-H]+;133.1011:[C10H14-H]+;135.1169:[C10H16-H]+;145.1013:[C11H14-H]+;159.117:[C12H17-2H]+;161.1318:[C12H17]+;163.1127:[C11H14O]+H+;173.132:[C13H18-H]+;201.163:[C15H22-H]+;202.1665:[C15H22]+ UHFFFAOYSA RYVVGLTVSWRFPW 607.6424083889848 79.054_193.9;81.0696_323.2;83.0869_323.2;91.0547_734.6;93.0695_323.2;95.0855_293.8;107.086_208.6;109.102_199.8;117.0685_258.6;119.0877_138.1;121.1007_352.6;123.0804_117.5;130.0752_135.2;131.0856_293.8;133.1011_249.8;135.1169_185.1;145.1013_617.0;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 23 59 623 623_CNP0255144 0.6922025838917398 0.5422021325426679 InChI=1S/C15H22O/c1-10-8-12(16)14(4)11(2)9-13(3)6-5-7-15(10,13)14/h9-10H,5-8H2,1-4H3 1592.0;1392.0;1392.0;1492.0;1392.0;1244.0;1044.0;1492.0;1392.0;1044.0;1392.0;1244.0;1492.0;843.0;1392.0;743.0;1392.0;1244.0;1044.0;1144.0 2 79.054:[C]([C])=[C][C]([C])[C];81.0696:[C]([C])=[C][C]([C])[C];83.0869:[C]([C])[C][C]([C])[C];93.0695:C([C])(=[C][C][C])[C][C];95.0855:[C]([C])[C]([C])[C]=[C][C];107.086:C([C])(=[C][C]([C])[C])[C][C];109.102:[C]([C])[C]([C][C])[C]([C])[C];111.0806:[C]([C])[C][C]([C])[C][C]=O;119.0877:C1([C])=[C][C]([C])[C]([C])[C]1[C];121.1007:[C]([C])[C]C([C])([C])[C]=[C][C];123.0804:[C]1([C])[C]C([C]([C])[C]1[C])=O;131.0856:[C]1[C][C][C]2C1([C])[C]=[C][C]2[C];133.1011:[C]1[C][C][C]2C1([C])[C]=[C][C]2[C];135.1169:[C]1[C][C][C]2C1([C])[C]=[C][C]2[C];159.117:[C]1[C][C]C2([C])C1([C])[C]=C([C])[C]2[C];161.1318:[C]1[C][C]C2([C])C1([C])[C]=C([C])[C]2[C];163.1127:[C]1[C][C]C2([C][C]C([C]2[C])=O)[C]1[C];173.132:[C]1[C][C]C2([C][C])C1([C])[C]=C([C])[C]2[C];201.163:[C]1[C][C]C23[C]([C])[C][C]C3([C])C([C])=[C]C12[C];202.1665:[C]1[C][C]C23[C]([C])[C][C]C3([C])C([C])=[C]C12[C] 218.167065324 CNP0190786 C15H22O 79.054:[C6H9-2H]+;81.0696:[C6H9]+;83.0869:[C6H10]+H+;93.0695:[C7H10-H]+;95.0855:[C7H11]+;107.086:[C8H12-H]+;109.102:[C8H13]+;111.0806:[C7H10O]+H+;119.0877:[C9H12-H]+;121.1007:[C9H13]+;123.0804:[C8H11O]+;131.0856:[C10H13-2H]+;133.1011:[C10H13]+;135.1169:[C10H13+H]+H+;159.117:[C12H17-2H]+;161.1318:[C12H17]+;163.1127:[C11H15O]+;173.132:[C13H19-2H]+;201.163:[C15H22-H]+;202.1665:[C15H22]+ UHFFFAOYSA RRCHUAUWSLVPRW 607.3413132310495 79.054_193.9;81.0696_323.2;83.0869_323.2;93.0695_323.2;95.0855_293.8;107.086_208.6;109.102_199.8;111.0806_675.8;119.0877_138.1;121.1007_352.6;123.0804_117.5;131.0856_293.8;133.1011_249.8;135.1169_185.1;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 20 59 623 623_CNP0190786 0.7970574009094022 0.5403929947527322 InChI=1S/C15H22O/c1-12-5-4-9-15(2,3)14(12)7-6-13-8-10-16-11-13/h5,8,10-11,14H,4,6-7,9H2,1-3H3 1244.0;1044.0;960.0;2282.0;1244.0;1044.0;2282.0;1772.0;796.0;1572.0;696.0;696.0;1803.0;2646.0;2120.0;1586.0;796.0;1486.0;1508.0;2382.0;2282.0;2020.0;796.0 2 79.054:[C]([C])=C([C])[C][C];81.0696:[C]([C])=C([C])[C][C];83.0869:[C][C][C][C]([C])[C];91.0547:[C]([C]c([c][c])[c])[C];93.0695:[C]([C][C])=C([C])[C][C];95.0855:[C]([C][C])=C([C])[C][C];107.086:[C]=1[C][C]C([C])([C])[C][C]1;109.102:[C]=1[C][C]C([C])([C])[C][C]1;117.0685:[C]([C]c([c][c])[c])[C][C][C];119.0877:[C]([C][C])=C([C])[C][C][C][c];121.1007:[C]=1[C][C]C([C])([C])[C]([C])[C]1;123.0804:[C]([C]c1[c][c]o[c]1)[C][C];130.0752:[C]([C]c([c][c])[c])[C]C([C])=[C];131.0856:[C]([C]c([c][c])[c])[C]C([C])=[C];133.1011:[C]([C][C])=C([C])[C][C][C][c][c];135.1169:[C]=1[C][C]C([C])([C])[C]([C][C])[C]1;145.1013:[C]([C])=C([C])[C][C][C]c([c][c])[c];159.117:[C]=1[C][C]C([C])([C])[C]([C][C][c][c])[C]1;161.1318:[C]=1[C][C]C([C])([C])[C]([C][C][c][c])[C]1;163.1127:[C]([C])=C([C])[C][C][C]c1[c][c]o[c]1;173.132:[C]=1[C][C]C([C])([C])[C]([C][C][c][c][c])[C]1;201.163:[C]=1[C][C]C([C])([C])[C]([C][C]c([c][c])[c])C1[C];202.1665:[C]=1[C][C]C([C])([C])[C]([C][C]c([c][c])[c])C1[C] 218.167065324 CNP0333521 C15H22O 79.054:[C6H9-2H]+;81.0696:[C6H9]+;83.0869:[C6H11]+;91.0547:[C7H8-H]+;93.0695:[C7H11-2H]+;95.0855:[C7H11]+;107.086:[C8H12-H]+;109.102:[C8H12]+H+;117.0685:[C9H11-2H]+;119.0877:[C9H13-2H]+;121.1007:[C9H14-H]+;123.0804:[C8H8O+2H]+H+;130.0752:[C10H12-2H]+;131.0856:[C10H12-H]+;133.1011:[C10H14-H]+;135.1169:[C10H16-H]+;145.1013:[C11H14-H]+;159.117:[C12H17-2H]+;161.1318:[C12H17]+;163.1127:[C11H14O]+H+;173.132:[C13H18-H]+;201.163:[C15H22-H]+;202.1665:[C15H22]+ UHFFFAOYSA XMBVXZZDCUSTIN 605.3148289086755 79.054_193.9;81.0696_323.2;83.0869_323.2;91.0547_734.6;93.0695_323.2;95.0855_293.8;107.086_208.6;109.102_199.8;117.0685_258.6;119.0877_138.1;121.1007_352.6;123.0804_117.5;130.0752_135.2;131.0856_293.8;133.1011_249.8;135.1169_185.1;145.1013_617.0;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 23 59 623 623_CNP0333521 0.6949061939727186 0.5371400364606351 InChI=1S/C15H22O/c1-10-4-7-13-14(2,3)11-5-6-12(9-16)15(10,13)8-11/h6,9-11,13H,4-5,7-8H2,1-3H3 1492.0;1392.0;1392.0;1244.0;1392.0;1244.0;1044.0;1492.0;696.0;1756.0;796.0;843.0;743.0;1392.0;1244.0;1044.0;1044.0 2 79.0215:C(=[C])([C]=O)[C][C];81.0696:[C]([C])([C])[C][C][C];83.0869:[C]([C])([C])[C]([C])[C];95.0855:[C]([C])([C])[C]([C])[C][C];109.102:[C]([C])([C])C([C])([C])[C][C];111.0806:[C]([C])([C])[C]([C])[C][C]=O;123.0804:[C]([C])([C])[C]([C])C(=[C])[C]=O;131.0856:[C]=1[C][C]2[C][C]([C]1)[C]C2([C])[C];133.1011:[C]=1[C][C]2[C][C]([C]1)[C]C2([C])[C];135.1169:[C]1[C][C][C]2[C][C]C([C])([C])[C]12;145.1013:[C]=1[C][C][C]C2([C]([C])[C][C][C]2)[C]1;159.117:[C]=1[C][C]2[C]C([C][C])([C]1)[C]C2([C])[C];161.1318:[C]=1[C][C]2[C]C([C][C])([C]1)[C]C2([C])[C];163.1127:[C]=1[C][C]2[C][C](C1[C]=O)[C]C2([C])[C];173.132:[C]=1[C][C]2[C]C3([C][C][C][C]3C2([C])[C])[C]1;201.163:[C]=1[C][C]2[C]C3([C]([C])[C][C][C]3C2([C])[C])C1[C];202.1665:[C]=1[C][C]2[C]C3([C]([C])[C][C][C]3C2([C])[C])C1[C] 218.167065324 CNP0226133 C15H22O 79.0215:[C5H4O-H]+;81.0696:[C6H9]+;83.0869:[C6H11]+;95.0855:[C7H11]+;109.102:[C8H14-H]+;111.0806:[C7H9O+H]+H+;123.0804:[C8H10O]+H+;131.0856:[C10H13-2H]+;133.1011:[C10H13]+;135.1169:[C10H15]+;145.1013:[C11H15-2H]+;159.117:[C12H17-2H]+;161.1318:[C12H17]+;163.1127:[C11H14O]+H+;173.132:[C13H18-H]+;201.163:[C15H22-H]+;202.1665:[C15H22]+ UHFFFAOYSA XKFZSRUWOAGKRT 601.671066107996 79.0215_146.9;81.0696_323.2;83.0869_323.2;95.0855_293.8;109.102_199.8;111.0806_675.8;123.0804_117.5;131.0856_293.8;133.1011_249.8;135.1169_185.1;145.1013_617.0;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 17 59 623 623_CNP0226133 0.8837775190583655 0.5347044511468233 InChI=1S/C15H22O/c1-9-5-6-15-8-11(9)14(3,4)13(15)12(16)7-10(15)2/h10-11,13H,1,5-8H2,2-4H3 1492.0;1392.0;1392.0;1392.0;1392.0;1244.0;1044.0;1492.0;1392.0;796.0;1392.0;1244.0;843.0;1392.0;743.0;1392.0;1244.0;1044.0;1144.0 2 79.054:[C]([C][C]=[C])[C][C];81.0696:[C](=[C])[C][C]([C])[C];83.0869:[C]([C])([C])[C]([C])[C];93.0695:C(=[C])([C])[C][C][C][C];95.0855:[C](=[C])[C]([C])[C]([C])[C];107.086:C(=[C])([C])[C]C([C])([C])[C];109.102:C(=[C])([C])[C]([C])[C]([C])[C];111.0806:[C]([C])([C][C]=O)[C]([C])[C];121.1007:C(=[C])([C])[C][C][C]([C])[C][C];123.0804:[C]1([C])[C]C([C]C1([C])[C])=O;131.0856:[C]1[C]C(=[C])[C]2[C][C]1[C][C]2[C];133.1011:[C]1[C]C(=[C])[C]2[C][C]1[C][C]2[C];135.1169:[C]1[C]C(=[C])[C]2[C][C]1[C][C]2[C];159.117:[C]1[C]C(=[C])[C]2[C]C1([C])[C]C2([C])[C];161.1318:[C]1[C]C(=[C])[C]2[C]C1([C])[C]C2([C])[C];163.1127:[C]1([C])[C]C([C]2C([C])([C])[C][C][C]12)=O;173.132:[C]1[C]C(=[C])[C]2[C]C1([C][C])[C]C2([C])[C];201.163:[C]1[C]C(=[C])[C]2[C]C13[C]([C])[C][C][C]3C2([C])[C];202.1665:[C]1[C]C(=[C])[C]2[C]C13[C]([C])[C][C][C]3C2([C])[C] 218.167065324 CNP0297167 C15H22O 79.054:[C6H8-H]+;81.0696:[C6H9]+;83.0869:[C6H10]+H+;93.0695:[C7H9]+;95.0855:[C7H11]+;107.086:[C8H12-H]+;109.102:[C8H13]+;111.0806:[C7H10O]+H+;121.1007:[C9H13]+;123.0804:[C8H11O]+;131.0856:[C10H13-2H]+;133.1011:[C10H13]+;135.1169:[C10H13+H]+H+;159.117:[C12H17-2H]+;161.1318:[C12H17]+;163.1127:[C11H16O-H]+;173.132:[C13H19-2H]+;201.163:[C15H22-H]+;202.1665:[C15H22]+ UHFFFAOYSA DAOLNGOJJZRASM 598.9428739925577 79.054_193.9;81.0696_323.2;83.0869_323.2;93.0695_323.2;95.0855_293.8;107.086_208.6;109.102_199.8;111.0806_675.8;121.1007_352.6;123.0804_117.5;131.0856_293.8;133.1011_249.8;135.1169_185.1;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 19 59 623 623_CNP0297167 0.7339324451423926 0.5344744980571119 InChI=1S/C15H22O/c1-12-5-4-6-13(2)15(12,3)9-7-14-8-10-16-11-14/h5,8,10-11,13H,4,6-7,9H2,1-3H3 1244.0;1044.0;1044.0;1244.0;796.0;2282.0;1772.0;2282.0;796.0;1572.0;696.0;696.0;2020.0;1803.0;1586.0;796.0;696.0;1486.0;2646.0;2120.0;796.0 2 79.054:[C]([C][C][C][C])=[C];81.0696:[C]([C][C][C][C])=[C];83.0869:[C]([C])[C]([C])[C][C];93.0695:C([C])(=[C])[C]([C])[C][C];95.0855:[C]([C][C][C][C])=[C][C];105.0693:[C]([C]c([c][c])[c])[C][C];107.086:[C]=1[C][C][C]([C])[C]([C])[C]1;109.102:[C]=1[C][C][C]([C])[C]([C])[C]1;111.0806:[C]([C][c][c]o[c])[C][C];121.1007:[C]=1[C][C][C]([C])C([C])([C])[C]1;123.0804:[C]([C]c1[c][c]o[c]1)[C][C];131.0856:[C]([C]c([c][c])[c])[C]([C])[C][C];133.1011:[C]([C][c])C([C])(C([C])=[C])[C][C];135.1169:[C]=1[C][C][C]([C])C([C])([C][C])[C]1;145.1013:[C]([C]c([c][c])[c])[C]([C])C([C])=[C];159.117:[C]=1[C][C][C]([C])C([C])([C][C][c][c])[C]1;161.1318:[C]=1[C][C][C]([C])C([C])([C][C][c][c])[C]1;163.1127:[C]([C]c1[c][c]o[c]1)[C]([C])C([C])=[C];173.132:[C]=1[C][C][C]([C])C([C])([C][C][c][c][c])[C]1;201.163:[C]=1[C][C][C]([C])C([C])([C][C]c([c][c])[c])C1[C];202.1665:[C]=1[C][C][C]([C])C([C])([C][C]c([c][c])[c])C1[C] 218.167065324 CNP0152159 C15H22O 79.054:[C6H9-2H]+;81.0696:[C6H9]+;83.0869:[C6H11]+;93.0695:[C7H11-2H]+;95.0855:[C7H12-H]+;105.0693:[C8H10-H]+;107.086:[C8H12-H]+;109.102:[C8H12]+H+;111.0806:[C7H9O+H]+H+;121.1007:[C9H14-H]+;123.0804:[C8H10O]+H+;131.0856:[C10H13-2H]+;133.1011:[C10H15-2H]+;135.1169:[C10H16-H]+;145.1013:[C11H14-H]+;159.117:[C12H17-2H]+;161.1318:[C12H17]+;163.1127:[C11H14O]+H+;173.132:[C13H18-H]+;201.163:[C15H22-H]+;202.1665:[C15H22]+ UHFFFAOYSA AIKFIBDPVFKLSI 598.6852947557666 79.054_193.9;81.0696_323.2;83.0869_323.2;93.0695_323.2;95.0855_293.8;105.0693_470.1;107.086_208.6;109.102_199.8;111.0806_675.8;121.1007_352.6;123.0804_117.5;131.0856_293.8;133.1011_249.8;135.1169_185.1;145.1013_617.0;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 21 59 623 623_CNP0152159 0.6923160038251147 0.5342348592679804 InChI=1S/C15H22O/c1-10-11-8-13(2,9-12(10)16)15(4)7-5-6-14(11,15)3/h11H,1,5-9H2,2-4H3 1244.0;1044.0;1144.0;1492.0;796.0;1244.0;1539.0;1044.0;1439.0;1392.0;1144.0;1392.0;1244.0;843.0;1492.0;743.0;696.0;1244.0;1044.0 2 79.054:[C]1[C][C][C]([C])[C]1;81.0696:[C]1[C][C][C]([C])[C]1;83.0869:[C]1[C][C][C]([C])[C]1;93.0695:[C](=[C])[C]([C])[C]([C])[C];95.0855:[C]1[C][C][C]([C])[C]1[C];105.0693:C1(=[C])[C][C][C]([C])[C][C]1;107.086:C1(=[C])[C][C][C]([C])[C][C]1;109.102:[C]([C])[C]([C])C([C])([C])[C];111.0806:[C]([C][C]([C])[C]([C])[C])=O;121.1007:[C]1[C]C([C])([C])[C]([C])[C]1[C];123.0804:C1(=[C])[C][C][C]([C])[C]C1=O;133.1011:[C]1[C][C]C2([C])[C][C][C]C12[C];135.1169:[C]1[C][C]C2([C])[C][C][C]C12[C];159.117:[C]1[C][C]C2([C])[C][C][C]([C]=[C])C12[C];161.1318:[C]1[C][C]C2([C])[C][C][C]([C]=[C])C12[C];163.1127:C1(=[C])[C]2[C][C]([C]C1=O)[C]([C])[C]2[C];173.132:[C]1[C][C]C2([C])[C]([C][C]([C]=[C])C12[C])[C];201.163:[C]1[C][C]C2([C])C3([C])[C][C](C(=[C])[C][C]3)C12[C];202.1665:[C]1[C][C]C2([C])C3([C])[C][C](C(=[C])[C][C]3)C12[C] 218.167065324 CNP0298376 C15H22O 79.054:[C6H9-2H]+;81.0696:[C6H9]+;83.0869:[C6H9+H]+H+;93.0695:[C7H10-H]+;95.0855:[C7H12-H]+;105.0693:[C8H10-H]+;107.086:[C8H10]+H+;109.102:[C8H13]+;111.0806:[C7H10O]+H+;121.1007:[C9H14-H]+;123.0804:[C8H10O]+H+;133.1011:[C10H15-2H]+;135.1169:[C10H15]+;159.117:[C12H17-2H]+;161.1318:[C12H17]+;163.1127:[C11H13O+H]+H+;173.132:[C13H19-2H]+;201.163:[C15H22-H]+;202.1665:[C15H22]+ UHFFFAOYSA AQEVLQOUEXYZOS 598.4168661971962 79.054_193.9;81.0696_323.2;83.0869_323.2;93.0695_323.2;95.0855_293.8;105.0693_470.1;107.086_208.6;109.102_199.8;111.0806_675.8;121.1007_352.6;123.0804_117.5;133.1011_249.8;135.1169_185.1;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 19 59 623 623_CNP0298376 0.7335165799297356 0.5337880727117963 InChI=1S/C15H22O/c1-10-9-16-14-7-12-6-4-5-11(2)15(12,3)8-13(10)14/h9,11-12H,4-8H2,1-3H3 796.0;2020.0;1492.0;1392.0;2282.0;1244.0;1044.0;1903.0;2282.0;1455.0;1244.0;796.0;696.0;1920.0;1803.0;2151.0;1586.0;1244.0;1486.0;1492.0;2382.0;2282.0;2151.0;2020.0 2 79.0215:c1([C])[c]o[c][c]1;79.054:[c]([C])[c][C][C][C];81.0696:[C]([C])([C])[C]([C])[C];83.0869:[C]([C])([C])[C]([C])[C];91.0547:c([C])([c])c([C])[c][C];93.0695:[C]1[C][C][C][C]([C])[C]1;95.0855:[C]1[C][C][C][C]([C])[C]1;107.086:[C]1[C][C][C]C([C])([C])[C]1;109.102:[C]1[C][C][C][C]([C])[C]1[C];111.0806:[C][C][C][C][C][c]o[c];119.0877:[C]([C])C1([C])[C][c][c][C][C]1;121.1007:[C]1[C][C][C]([C])C([C])([C])[C]1;123.0804:c1([C])[c]oc([C][C][C])[c]1;130.0752:c([C])([c])c1[C][C]([C])[C][C][c]1;131.0856:c([C])([c])c1[C][C]([C])[C][C][c]1;133.1011:[C]([C])([C])C1([C])[C][c][c][C][C]1;135.1169:[C]([C])[C]C([C])([C][c])[C]([C])[C];145.1013:[C]1[C][C][C]2[C][c][c][C]C2([C])[C]1;159.117:[C]([C])[C]1[C][c]c([C][C]1[C])c([C])[c];161.1318:[C]1[C][C][C]2[C][c][c][C]C2([C])[C]1[C];163.1127:c1([C])[c]oc2[C][C]([C])[C]([C])[C]c12;173.132:[C]1[C][C][C]2[C][c]c([C]C2([C])[C]1[C])[c];201.163:[C]1[C][C][C]2[C][c]c([C]C2([C])[C]1[C])c([C])[c];202.1665:[C]1[C][C][C]2[C][c]c([C]C2([C])[C]1[C])c([C])[c] 218.167065324 CNP0191754 C15H22O 79.0215:[C5H4O-H]+;79.054:[C6H8-H]+;81.0696:[C6H10-H]+;83.0869:[C6H11]+;91.0547:[C7H8-H]+;93.0695:[C7H11-2H]+;95.0855:[C7H11]+;107.086:[C8H13-2H]+;109.102:[C8H14-H]+;111.0806:[C7H10O]+H+;119.0877:[C9H12-H]+;121.1007:[C9H15-2H]+;123.0804:[C8H9O+H]+H+;130.0752:[C10H12-2H]+;131.0856:[C10H12-H]+;133.1011:[C10H14-H]+;135.1169:[C10H16-H]+;145.1013:[C11H15-2H]+;159.117:[C12H16-H]+;161.1318:[C12H18-H]+;163.1127:[C11H14O]+H+;173.132:[C13H18-H]+;201.163:[C15H22-H]+;202.1665:[C15H22]+ UHFFFAOYSA LCYZOSVRKHROOX 597.9164035145905 79.0215_146.9;79.054_193.9;81.0696_323.2;83.0869_323.2;91.0547_734.6;93.0695_323.2;95.0855_293.8;107.086_208.6;109.102_199.8;111.0806_675.8;119.0877_138.1;121.1007_352.6;123.0804_117.5;130.0752_135.2;131.0856_293.8;133.1011_249.8;135.1169_185.1;145.1013_617.0;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 24 59 623 623_CNP0191754 0.6828533887942964 0.5299803600511142 InChI=1S/C15H22O/c1-9-7-8-15-10(2)5-6-11(14(15,3)4)13(16)12(9)15/h10-11H,5-8H2,1-4H3 1492.0;1392.0;1492.0;1392.0;1492.0;1539.0;1539.0;1592.0;1392.0;1439.0;1492.0;696.0;1392.0;1244.0;843.0;1392.0;743.0;1392.0;1392.0 2 79.0215:[C]([C])=[C]C([C])=O;79.054:C([C])([C])=[C][C][C];81.0696:[C]([C])[C][C]([C])[C];83.0869:[C]([C])[C][C]([C])[C];95.0855:[C]([C])([C])[C][C]([C])[C];105.0693:[C]1[C]C([C])=[C][C]1[C][C];107.086:[C]1[C]C([C])=[C][C]1[C][C];109.102:[C]([C])([C])[C]([C])[C]([C])[C];111.0806:[C]([C])[C]([C]=O)[C]([C])[C];121.1007:C([C])([C])=[C][C]([C])[C]([C])[C];123.0804:[C][C]C([C])=[C]C([C][C])=O;135.1169:[C][C][C]([C])[C]([C])[C]=C([C])[C];145.1013:[C]1[C]C([C])=C2[C][C]C([C])([C])[C]12;159.117:[C]1[C]C([C])=C2[C][C]([C])C([C])([C])[C]12;161.1318:[C]1[C]C([C])=C2[C][C]([C])C([C])([C])[C]12;163.1127:[C]1[C]C([C])=C2C([C]C([C])([C])[C]12)=O;173.132:[C]1[C][C]([C])C2([C][C][C]=[C]2)C([C])([C])[C]1;201.163:[C]1[C][C]([C])C23[C][C]C([C])=C3[C][C]1C2([C])[C];202.1665:[C]1[C][C]([C])C23[C][C]C([C])=C3[C][C]1C2([C])[C] 218.167065324 CNP0182770 C15H22O 79.0215:[C5H4O-H]+;79.054:[C6H7]+;81.0696:[C6H10-H]+;83.0869:[C6H10]+H+;95.0855:[C7H12-H]+;105.0693:[C8H11-2H]+;107.086:[C8H11]+;109.102:[C8H14-H]+;111.0806:[C7H11O]+;121.1007:[C9H13]+;123.0804:[C8H10O]+H+;135.1169:[C10H15]+;145.1013:[C11H14-H]+;159.117:[C12H16-H]+;161.1318:[C12H16]+H+;163.1127:[C11H14O]+H+;173.132:[C13H19-2H]+;201.163:[C15H22-H]+;202.1665:[C15H22]+ UHFFFAOYSA JAWSHISYWRRQQQ 593.6512391617682 79.0215_146.9;79.054_193.9;81.0696_323.2;83.0869_323.2;95.0855_293.8;105.0693_470.1;107.086_208.6;109.102_199.8;111.0806_675.8;121.1007_352.6;123.0804_117.5;135.1169_185.1;145.1013_617.0;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 19 59 623 623_CNP0182770 0.848614298639949 0.5294953722467054 InChI=1S/C15H22O/c1-9-7-13(16)15-8-11(9)14(3,4)12(15)6-5-10(15)2/h7,10-12H,5-6,8H2,1-4H3 1492.0;1392.0;1392.0;1392.0;1539.0;1539.0;1408.0;1492.0;1392.0;696.0;1392.0;1244.0;843.0;1492.0;743.0;1392.0;1244.0;1044.0 2 79.0215:[C]([C])=[C]C([C])=O;81.0696:[C]([C])([C])[C][C][C];83.0869:[C]([C])C([C])([C])[C];95.0855:C([C])(=[C])[C][C]([C])[C];107.086:C([C])(=[C])[C]C([C])([C])[C];109.102:C([C])(=[C])[C]([C])[C]([C])[C];111.0806:[C][C][C]([C])[C]([C])[C]=O;121.1007:C([C])(=[C])[C]C([C])([C])[C][C];123.0804:[C]([C])([C])C([C])([C][C])[C]=O;133.1011:[C]1[C][C][C]2[C][C]C([C])([C])[C]12;135.1169:[C]1[C][C][C]2[C][C]C([C])([C])[C]12;145.1013:C1([C])=[C][C][C]2[C][C]1C([C])([C])[C]2;159.117:C1([C])=[C][C][C]2[C][C]1C([C])([C])[C]2[C];161.1318:[C]1[C][C]([C])[C]2[C][C]([C])C([C])([C])[C]12;163.1127:C1([C])=[C]C([C]2[C][C]1C([C])([C])[C]2)=O;173.132:[C]1[C][C]([C])[C]2[C][C]([C]=[C])C([C])([C])[C]12;201.163:[C]1[C][C]([C])C23[C][C](C([C])=[C][C]2)C([C])([C])[C]13;202.1665:[C]1[C][C]([C])C23[C][C](C([C])=[C][C]2)C([C])([C])[C]13 218.167065324 CNP0111263 C15H22O 79.0215:[C5H4O-H]+;81.0696:[C6H9]+;83.0869:[C6H10]+H+;95.0855:[C7H11]+;107.086:[C8H12-H]+;109.102:[C8H13]+;111.0806:[C7H10O]+H+;121.1007:[C9H14-H]+;123.0804:[C8H11O]+;133.1011:[C10H15-2H]+;135.1169:[C10H15]+;145.1013:[C11H14-H]+;159.117:[C12H16-H]+;161.1318:[C12H18-H]+;163.1127:[C11H14O]+H+;173.132:[C13H19-2H]+;201.163:[C15H22-H]+;202.1665:[C15H22]+ UHFFFAOYSA BGDCOEHXBFJKSF 593.1079858022705 79.0215_146.9;81.0696_323.2;83.0869_323.2;95.0855_293.8;107.086_208.6;109.102_199.8;111.0806_675.8;121.1007_352.6;123.0804_117.5;133.1011_249.8;135.1169_185.1;145.1013_617.0;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 18 59 623 623_CNP0111263 0.8557693235889403 0.5269131521100119 InChI=1S/C15H22O/c1-5-12(2)7-6-8-13(3)9-15-10-14(4)11-16-15/h5,7,10-11,13H,1,6,8-9H2,2-4H3 796.0;796.0;348.0;448.0;1803.0;348.0;1903.0;2034.0;1455.0;796.0;696.0;712.0;896.0;1803.0;2034.0;1586.0;796.0;348.0;1486.0;1803.0;1703.0 2 79.0215:[c]1[c]c([C])o[c]1;79.054:[C](=[C])[C]=[C][C][C];81.0696:[C](=[C])C([C])=[C][C];83.0869:[C](=[C])C([C])=[C][C];93.0695:[C]([C])[C][c][c][c][C];95.0855:[C](=[C])C([C])=[C][C][C];105.0693:[C]([C])[C][c][c]c([C])[c];107.086:[C](=[C])[C]=[C][C][C][C][C];109.102:[C](=[C])[C]=[C][C][C][C][C];111.0806:[C][C]c1[c]c([C])[c]o1;119.0877:[C]([C])([C])[C][c][c]c([C])[c];121.1007:[C](=[C])[C]=[C][C][C][C]([C])[C];123.0804:[C]([C])[C]c1[c]c([C])[c]o1;133.1011:[C](=[C])[C]=[C][C][C][C]([C])[C][c];135.1169:[C](=[C])[C]=[C][C][C][C]([C])[C][c];145.1013:[C](=[C])[C]=[C][C][C][C]([C])[C][c][c];161.1318:[C](=[C])C([C])=[C][C][C][C]([C])[C][c][c];163.1127:[C][C][C][C]([C])[C]c1[c]c([C])[c]o1;173.132:[C](=[C])[C]=[C][C][C][C]([C])[C][c][c][c][C];201.163:[C](=[C])C([C])=[C][C][C][C]([C])[C][c][c]c([C])[c];202.1665:[C](=[C])C([C])=[C][C][C][C]([C])[C][c][c]c([C])[c] 218.167065324 CNP0168171 C15H22O 79.0215:[C5H4O-H]+;79.054:[C6H8-H]+;81.0696:[C6H9]+;83.0869:[C6H9+H]+H+;93.0695:[C7H10-H]+;95.0855:[C7H11]+;105.0693:[C8H11-2H]+;107.086:[C8H12-H]+;109.102:[C8H12]+H+;111.0806:[C7H8O+2H]+H+;119.0877:[C9H13-2H]+;121.1007:[C9H14-H]+;123.0804:[C8H11O]+;133.1011:[C10H14-H]+;135.1169:[C10H14]+H+;145.1013:[C11H15-2H]+;161.1318:[C12H18-H]+;163.1127:[C11H16O-H]+;173.132:[C13H18-H]+;201.163:[C15H22-H]+;202.1665:[C15H22]+ UHFFFAOYSA INTWAIGAJZRQEV 590.2155424223145 79.0215_146.9;79.054_193.9;81.0696_323.2;83.0869_323.2;93.0695_323.2;95.0855_293.8;105.0693_470.1;107.086_208.6;109.102_199.8;111.0806_675.8;119.0877_138.1;121.1007_352.6;123.0804_117.5;133.1011_249.8;135.1169_185.1;145.1013_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 21 59 623 623_CNP0168171 0.6829589376127652 0.5223716177119168 InChI=1S/C15H22O/c1-9-6-12(16)11-8-13(2)10-4-5-15(9,7-10)14(11,13)3/h9-11H,4-8H2,1-3H3 1392.0;1392.0;1492.0;1392.0;1244.0;1044.0;1492.0;1392.0;1144.0;1392.0;1244.0;843.0;1392.0;743.0;1392.0;1244.0;1044.0;1144.0 2 81.0696:[C]1[C][C]([C])[C]1[C];83.0869:[C]([C])([C])[C]([C])[C];93.0695:[C]1[C]C([C])([C])[C]1[C];95.0855:[C]([C])[C]([C])[C][C][C];107.086:[C]([C])C1([C])[C][C][C]1[C];109.102:[C]([C])C1([C])[C][C][C]1[C];111.0806:[C]([C])([C][C]=O)[C]([C])[C];121.1007:[C]1([C])[C][C]([C])[C]([C])[C]1[C];123.0804:[C]1([C][C]([C])[C]1[C])C([C])=O;131.0856:[C]1[C][C]2[C][C]1C3([C])[C][C][C]23;133.1011:[C]1[C][C]2[C][C]1C3([C])[C][C][C]23;135.1169:[C]1[C][C]2[C][C]1C3([C])[C][C][C]23;159.117:[C]1[C][C]2[C]C1([C])C3([C])[C][C]C23[C];161.1318:[C]1[C][C]2[C]C1([C])C3([C])[C][C]C23[C];163.1127:[C]1[C][C]2[C][C]1C3([C])[C]([C][C]23)[C]=O;173.132:[C]1[C][C]2[C]C1([C][C])C3([C])[C][C]C23[C];201.163:[C]1[C][C]2[C]C13[C]([C])[C][C][C]4[C]C2([C])C43[C];202.1665:[C]1[C][C]2[C]C13[C]([C])[C][C][C]4[C]C2([C])C43[C] 218.167065324 CNP0170128 C15H22O 81.0696:[C6H9]+;83.0869:[C6H10]+H+;93.0695:[C7H10-H]+;95.0855:[C7H11]+;107.086:[C8H12-H]+;109.102:[C8H12]+H+;111.0806:[C7H10O]+H+;121.1007:[C9H13]+;123.0804:[C8H11O]+;131.0856:[C10H13-2H]+;133.1011:[C10H13]+;135.1169:[C10H13+H]+H+;159.117:[C12H17-2H]+;161.1318:[C12H17]+;163.1127:[C11H13O+H]+H+;173.132:[C13H19-2H]+;201.163:[C15H22-H]+;202.1665:[C15H22]+ UHFFFAOYSA BUQAGRKDLWAMSQ 585.1283963196457 81.0696_323.2;83.0869_323.2;93.0695_323.2;95.0855_293.8;107.086_208.6;109.102_199.8;111.0806_675.8;121.1007_352.6;123.0804_117.5;131.0856_293.8;133.1011_249.8;135.1169_185.1;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 18 59 623 623_CNP0170128 0.693726984036736 0.5216604403454811 InChI=1S/C15H22O/c1-9-7-12(16)13-10(2)14(3,4)11-5-6-15(9,13)8-11/h9,11H,5-8H2,1-4H3 1392.0;1392.0;1492.0;1392.0;1244.0;1044.0;1492.0;1392.0;1144.0;1392.0;1244.0;843.0;1492.0;743.0;1392.0;1244.0;1044.0;1144.0 2 81.0696:C([C])(=[C])[C]([C])[C];83.0869:[C]([C])([C])[C]([C])[C];93.0695:C([C])(=[C])C([C])([C])[C];95.0855:[C]([C])[C]([C])[C][C][C];107.086:C([C])(=[C])C([C])([C])[C][C];109.102:C([C])(=[C])C([C])([C])[C][C];111.0806:[C]([C])([C][C]=O)[C]([C])[C];121.1007:C([C])(=[C])C([C])([C])[C]([C])[C];123.0804:C([C])(=[C]C([C])=O)[C]([C])[C];131.0856:[C]1[C][C]2[C][C]1[C]=[C]C2([C])[C];133.1011:[C]1[C][C]2[C][C]1[C]=[C]C2([C])[C];135.1169:[C]1[C][C]2[C][C]1[C]=[C]C2([C])[C];159.117:[C]1[C][C]2[C]C1([C])[C]=C([C])C2([C])[C];161.1318:[C]1[C][C]2[C]C1([C])[C]=C([C])C2([C])[C];163.1127:[C]1[C][C][C]C12[C][C]C(C2=[C][C])=O;173.132:[C]1[C][C]2[C]C1([C][C])[C]=C([C])C2([C])[C];201.163:[C]1[C][C]2[C]C13[C]([C])[C][C]C3=C([C])C2([C])[C];202.1665:[C]1[C][C]2[C]C13[C]([C])[C][C]C3=C([C])C2([C])[C] 218.167065324 CNP0317616 C15H22O 81.0696:[C6H9]+;83.0869:[C6H11]+;93.0695:[C7H10-H]+;95.0855:[C7H11]+;107.086:[C8H12-H]+;109.102:[C8H12]+H+;111.0806:[C7H10O]+H+;121.1007:[C9H14-H]+;123.0804:[C8H11O]+;131.0856:[C10H13-2H]+;133.1011:[C10H13]+;135.1169:[C10H13+H]+H+;159.117:[C12H17-2H]+;161.1318:[C12H17]+;163.1127:[C11H13O+H]+H+;173.132:[C13H19-2H]+;201.163:[C15H22-H]+;202.1665:[C15H22]+ UHFFFAOYSA SHUZZAXJEJPUGA 584.3317793944306 81.0696_323.2;83.0869_323.2;93.0695_323.2;95.0855_293.8;107.086_208.6;109.102_199.8;111.0806_675.8;121.1007_352.6;123.0804_117.5;131.0856_293.8;133.1011_249.8;135.1169_185.1;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 18 59 623 623_CNP0317616 0.8688131614168535 0.5193605654611838 InChI=1S/C15H22O/c1-14(2)8-4-9-15(3)12(14)6-5-11-7-10-16-13(11)15/h7,10,12H,4-6,8-9H2,1-3H3 796.0;2051.0;2051.0;796.0;1592.0;2282.0;1903.0;1703.0;1244.0;1044.0;696.0;1920.0;1803.0;2282.0;2182.0;1586.0;1244.0;1486.0;1144.0;2382.0;2282.0;2182.0;1244.0 2 79.0215:[c]1[c]c([C])[c]o1;79.054:[C]([C][c][c][c])[C];81.0696:[C][C][C][C]([C])[c];83.0869:[C]([C][C])[C]([C])[C];95.0855:[C]([C][C])C([C])([C])[C];107.086:[C]1[C][C][C]([C])[C][C]1[C];109.102:[C]1[C][C][C]([C])[C][C]1[C];111.0806:[C][C][C][C]([C])[c]o[c];117.0685:[C]1[C]c([c][c])[c][C]([C])[C]1;119.0877:[C]1[C]c([c][c])[c][C]([C])[C]1;121.1007:[C]1[C][C][C]([C])[C]([C])[C]1[C];123.0804:[c]1[c]c([C])c([C]([C])[C])o1;130.0752:[C]1[C]c([c][c])[c]C([C])([C])[C]1;131.0856:[C]1[C]c([c][c])[c]C([C])([C])[C]1;133.1011:[C]1[C]c([c][c])[c]C([C])([C])[C]1;135.1169:[C]([C])[C]1[C]([C])[C][C][C][C]1[C];145.1013:[C]1[C]c([c][c])[c]C([C])([C][C])[C]1;159.117:[C]1[C][c][c]C2([C])[C][C][C][C]([C])[C]12;161.1318:[C]1[C][c][c]C2([C])[C][C][C][C]([C])[C]12;163.1127:[C]1[C]c2[c][c]oc2C([C])([C][C])[C]1;173.132:[C]1[C]c([c])[c]C2([C])[C][C][C][C]([C])[C]12;201.163:[C]1[C]c([c][c])[c]C2([C])[C][C][C]C([C])([C])[C]12;202.1665:[C]1[C]c([c][c])[c]C2([C])[C][C][C]C([C])([C])[C]12 218.167065324 CNP0246975 C15H22O 79.0215:[C5H4O-H]+;79.054:[C6H7]+;81.0696:[C6H9]+;83.0869:[C6H12-H]+;95.0855:[C7H13-2H]+;107.086:[C8H13-2H]+;109.102:[C8H13]+;111.0806:[C7H10O]+H+;117.0685:[C9H10-H]+;119.0877:[C9H10]+H+;121.1007:[C9H15-2H]+;123.0804:[C8H9O+H]+H+;130.0752:[C10H12-2H]+;131.0856:[C10H12-H]+;133.1011:[C10H12]+H+;135.1169:[C10H17-2H]+;145.1013:[C11H14-H]+;159.117:[C12H17-2H]+;161.1318:[C12H17]+;163.1127:[C11H14O]+H+;173.132:[C13H18-H]+;201.163:[C15H22-H]+;202.1665:[C15H22]+ UHFFFAOYSA UWERXMNLYPEUNC 581.7556017133398 79.0215_146.9;79.054_193.9;81.0696_323.2;83.0869_323.2;95.0855_293.8;107.086_208.6;109.102_199.8;111.0806_675.8;117.0685_258.6;119.0877_138.1;121.1007_352.6;123.0804_117.5;130.0752_135.2;131.0856_293.8;133.1011_249.8;135.1169_185.1;145.1013_617.0;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 23 59 623 623_CNP0246975 0.6767313498660134 0.5175412926823558 InChI=1S/C15H22O/c1-10-5-6-11-13(2,3)9-14(4)12(16)7-8-15(10,11)14/h7-8,10-11H,5-6,9H2,1-4H3 1492.0;1392.0;1392.0;1492.0;1392.0;1539.0;1539.0;1392.0;1408.0;1392.0;696.0;1392.0;1244.0;843.0;1492.0;743.0;1392.0;1492.0 2 79.054:[C](=[C])[C][C]([C])[C];81.0696:[C](=[C])[C][C]([C])[C];83.0869:[C]([C])([C])[C][C][C];93.0695:[C][C][C]([C])[C][C]=[C];95.0855:[C][C][C]([C])[C][C]=[C];107.086:[C](=[C])[C]([C]([C])[C])[C][C];109.102:[C]1[C][C]([C])[C]([C]1)[C][C];111.0806:[C]([C])([C])[C][C]([C])[C]=O;121.1007:[C]1[C][C]([C])[C]([C]1)[C]([C])[C];123.0804:[C][C][C]([C])[C][C]=[C][C]=O;135.1169:[C]([C])[C]1[C]C([C])([C])[C][C]1[C];145.1013:[C]1=[C][C]C2([C])[C]C([C])([C])[C][C]12;159.117:[C]1=[C][C]C2([C])[C]C([C])([C])[C]([C])[C]12;161.1318:[C]1[C][C]C2([C])[C]1C([C])([C])[C][C]2[C];163.1127:[C]1=[C]C(C2([C])[C]C([C])([C])[C][C]12)=O;173.132:[C]1[C][C]C2([C]=[C])[C]1C([C])([C])[C][C]2[C];201.163:[C]1[C][C]([C])C23[C]=[C][C]C3([C])[C]C([C])([C])[C]12;202.1665:[C]1[C][C]([C])C23[C]=[C][C]C3([C])[C]C([C])([C])[C]12 218.167065324 CNP0108762 C15H22O 79.054:[C6H8-H]+;81.0696:[C6H8]+H+;83.0869:[C6H11]+;93.0695:[C7H10-H]+;95.0855:[C7H10]+H+;107.086:[C8H11]+;109.102:[C8H12]+H+;111.0806:[C7H11O]+;121.1007:[C9H14-H]+;123.0804:[C8H10O]+H+;135.1169:[C10H16-H]+;145.1013:[C11H14-H]+;159.117:[C12H16-H]+;161.1318:[C12H18-H]+;163.1127:[C11H14O]+H+;173.132:[C13H19-2H]+;201.163:[C15H22-H]+;202.1665:[C15H22]+ UHFFFAOYSA YMOJPIGWKYEAQC 579.7177648028922 79.054_193.9;81.0696_323.2;83.0869_323.2;93.0695_323.2;95.0855_293.8;107.086_208.6;109.102_199.8;111.0806_675.8;121.1007_352.6;123.0804_117.5;135.1169_185.1;145.1013_617.0;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 18 59 623 623_CNP0108762 0.8229228578474886 0.5113019107460584 InChI=1S/C15H22O/c1-8(2)14-11-5-9(3)6-12-15(11)10(4)7-13(14)16-12/h5,10-13,15H,6-7H2,1-4H3 1492.0;1392.0;1404.0;1492.0;1392.0;1432.0;1332.0;1392.0;1392.0;796.0;1392.0;1516.0;1492.0;820.0;1392.0;720.0;1308.0;1492.0;1392.0 2 79.054:C([C])([C])=[C][C][C];81.0696:C([C])([C])=[C][C][C];83.0869:[C]([C])([C])[C][C][C];93.0695:[C]([C])=[C][C][C][C][C];95.0855:[C]([C])=[C][C][C][C][C];107.086:C([C])([C])=[C][C][C]=[C][C];109.102:[C]([C])=[C][C][C][C]([C])[C];111.0806:C([C])([C])=[C][C]O[C][C];119.0877:C([C])([C])=[C][C]([C]=[C][C])[C];121.1007:C([C])([C])=[C][C]([C]=[C][C])[C];123.0804:[C]1([C])[C][C]2[C][C][C]1[C]O2;133.1011:C([C])([C])=[C][C]([C]=C([C])[C])[C];135.1169:C([C])([C])=[C][C]([C]=C([C])[C])[C];159.117:C1([C])=[C][C]2[C][C][C][C]([C])[C]2[C][C]1;161.1318:C1([C])=[C][C]2[C][C][C][C]([C])[C]2[C][C]1;163.1127:C([C])([C])=C1[C][C]2[C]([C])[C][C]1O[C]2;173.132:C([C])([C])=C([C]1[C]=C([C])[C][C][C]1)[C][C];201.163:C([C])([C])=C1[C]2[C]=C([C])[C][C][C]2[C]([C])[C][C]1;202.1665:C([C])([C])=C1[C]2[C]=C([C])[C][C][C]2[C]([C])[C][C]1 218.167065324 CNP0244853 C15H22O 79.054:[C6H8-H]+;81.0696:[C6H8]+H+;83.0869:[C6H10]+H+;93.0695:[C7H10-H]+;95.0855:[C7H10]+H+;107.086:[C8H11]+;109.102:[C8H12]+H+;111.0806:[C7H10O]+H+;119.0877:[C9H12-H]+;121.1007:[C9H12]+H+;123.0804:[C8H10O]+H+;133.1011:[C10H14-H]+;135.1169:[C10H14]+H+;159.117:[C12H16-H]+;161.1318:[C12H16]+H+;163.1127:[C11H16O-H]+;173.132:[C13H18-H]+;201.163:[C15H22-H]+;202.1665:[C15H22]+ UHFFFAOYSA HWBVMESCZGIWFV 572.7287948385537 79.054_193.9;81.0696_323.2;83.0869_323.2;93.0695_323.2;95.0855_293.8;107.086_208.6;109.102_199.8;111.0806_675.8;119.0877_138.1;121.1007_352.6;123.0804_117.5;133.1011_249.8;135.1169_185.1;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 19 59 623 623_CNP0244853 0.7272386503055724 0.5111155376288767 InChI=1S/C15H22O/c1-8(2)12-7-13-10(4)11-6-5-9(3)15(16-13)14(11)12/h5,10-11,13-15H,6-7H2,1-4H3 1492.0;1392.0;1404.0;1404.0;1392.0;1432.0;1332.0;1492.0;1392.0;796.0;1392.0;1516.0;1504.0;820.0;1404.0;720.0;1308.0;1492.0;1392.0 2 79.054:C([C])([C])=[C][C][C];81.0696:C([C])([C])=C([C])[C];83.0869:[C]([C])([C][C])[C][C];93.0695:C([C])(=[C])[C][C][C][C];95.0855:C([C])([C])=[C][C][C][C];107.086:C([C])([C])=C([C])[C][C][C];109.102:C([C])([C])=C([C])[C][C][C];111.0806:C([C])(=[C])[C]O[C][C][C];119.0877:C([C])([C])=[C][C][C]C([C])=[C];121.1007:C([C])([C])=[C][C][C]C([C])=[C];123.0804:[C]1([C])[C][C]2[C][C][C]1O[C]2;133.1011:[C]([C]=[C][C])[C][C][C]=C([C])[C];135.1169:[C]([C]=[C][C])[C][C][C]=C([C])[C];159.117:[C]1[C]=C([C])[C][C]2[C]1[C]([C])[C][C][C]2;161.1318:[C]1[C]=C([C])[C][C]2[C]1[C]([C])[C][C][C]2;163.1127:C([C])([C])=C1[C][C]2[C]([C])[C][C]1[C]O2;173.132:[C]1[C]=C([C])[C][C]([C]1)C([C][C])=C([C])[C];201.163:[C]1[C]=C([C])[C][C]2[C]1[C]([C])[C][C]C2=C([C])[C];202.1665:[C]1[C]=C([C])[C][C]2[C]1[C]([C])[C][C]C2=C([C])[C] 218.167065324 CNP0139916 C15H22O 79.054:[C6H8-H]+;81.0696:[C6H9]+;83.0869:[C6H10]+H+;93.0695:[C7H9]+;95.0855:[C7H10]+H+;107.086:[C8H12-H]+;109.102:[C8H12]+H+;111.0806:[C7H10O]+H+;119.0877:[C9H12-H]+;121.1007:[C9H12]+H+;123.0804:[C8H10O]+H+;133.1011:[C10H14-H]+;135.1169:[C10H14]+H+;159.117:[C12H16-H]+;161.1318:[C12H16]+H+;163.1127:[C11H16O-H]+;173.132:[C13H18-H]+;201.163:[C15H22-H]+;202.1665:[C15H22]+ UHFFFAOYSA BQMNCSAUWHVXSY 572.5200311931412 79.054_193.9;81.0696_323.2;83.0869_323.2;93.0695_323.2;95.0855_293.8;107.086_208.6;109.102_199.8;111.0806_675.8;119.0877_138.1;121.1007_352.6;123.0804_117.5;133.1011_249.8;135.1169_185.1;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 19 59 623 623_CNP0139916 0.7359074336558794 0.5054142359716846 InChI=1S/C15H22O/c1-10-6-9-14(3)12(16)11(10)13(2)7-5-8-15(13,14)4/h11H,1,5-9H2,2-4H3 1244.0;1044.0;1144.0;1492.0;796.0;1539.0;1539.0;1439.0;1439.0;1392.0;796.0;1392.0;1244.0;843.0;1492.0;743.0;696.0;1392.0 2 79.054:[C]1[C][C][C]([C])[C]1;81.0696:[C]1[C][C][C]([C])[C]1;83.0869:[C]1[C][C][C]([C])[C]1;93.0695:C(=[C])([C])[C][C]([C])[C];95.0855:[C]1[C][C][C]([C])[C]1[C];105.0693:[C]1[C]C(=[C])[C][C][C]1[C];107.086:[C]1[C]C(=[C])[C][C][C]1[C];109.102:[C]([C])[C]([C])C([C])([C])[C];111.0806:[C]([C])[C]([C])[C]([C])[C]=O;121.1007:[C]([C][C]=[C])[C]([C])[C]([C])[C];123.0804:[C]1[C]C(=[C])[C]C([C]1[C])=O;135.1169:[C]([C])[C]([C])C([C])([C])[C][C]=[C];159.117:[C]1[C]C(=[C])[C]2[C]C1([C])[C]([C])[C]2[C];161.1318:[C]1[C]C(=[C])[C]2[C]C1([C])[C]([C])[C]2[C];163.1127:[C]1[C][C]C2([C])C1([C])[C]C([C]2[C])=O;173.132:[C]1[C][C]C2([C])[C]1[C]C(=[C])[C][C][C]2[C];201.163:[C]1[C][C]C2([C])C1([C])[C]3C(=[C])[C][C]C2([C])[C]3;202.1665:[C]1[C][C]C2([C])C1([C])[C]3C(=[C])[C][C]C2([C])[C]3 218.167065324 CNP0170199 C15H22O 79.054:[C6H9-2H]+;81.0696:[C6H9]+;83.0869:[C6H9+H]+H+;93.0695:[C7H10-H]+;95.0855:[C7H12-H]+;105.0693:[C8H10-H]+;107.086:[C8H10]+H+;109.102:[C8H13]+;111.0806:[C7H10O]+H+;121.1007:[C9H14-H]+;123.0804:[C8H10O]+H+;135.1169:[C10H15]+;159.117:[C12H16-H]+;161.1318:[C12H16]+H+;163.1127:[C11H16O-H]+;173.132:[C13H19-2H]+;201.163:[C15H22-H]+;202.1665:[C15H22]+ UHFFFAOYSA GSLXPYMFRFKNCG 566.1337854966011 79.054_193.9;81.0696_323.2;83.0869_323.2;93.0695_323.2;95.0855_293.8;105.0693_470.1;107.086_208.6;109.102_199.8;111.0806_675.8;121.1007_352.6;123.0804_117.5;135.1169_185.1;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 18 59 623 623_CNP0170199 0.713918417641825 0.5031869658625059 InChI=1S/C15H22O/c1-11-5-4-8-15(3)13-12(7-10-16-13)6-9-14(11,15)2/h7,10-11H,4-6,8-9H2,1-3H3 796.0;2020.0;1592.0;1392.0;2051.0;1492.0;2282.0;1903.0;1703.0;1244.0;1044.0;696.0;1920.0;1803.0;1586.0;1244.0;1486.0;1492.0;2382.0;2282.0;2182.0;1244.0 2 79.0215:[c]1[c]c([C])[c]o1;79.054:[C]([C][c][c])[C][C];81.0696:[C]([C])([C])[C]([C])[C];83.0869:[C]([C])([C])[C]([C])[C];93.0695:[C]([C][c][c][c])[C][C];95.0855:[C]([C])[C]([C])[C]([C])[C];107.086:[C]1[C][C][C]([C])[C]([C])[C]1;109.102:[C]1[C][C][C]([C])[C]([C])[C]1;111.0806:[C][C][C][C]([C])[c]o[c];121.1007:[C]1[C][C][C]([C])C([C])([C])[C]1;123.0804:[c]1[c]c([C])c([C]([C])[C])o1;130.0752:[C]1[C]c([c][c])[c][C]([C])[C]1[C];131.0856:[C]1[C]c([c][c])[c][C]([C])[C]1[C];133.1011:[C]1[C]c([c][c])[c][C]([C])[C]1[C];135.1169:[C]1[C][C][C]([C])C([C])([C][C])[C]1;145.1013:[C]1[C]c([c][c])[c]C([C])([C])[C]1[C];159.117:[C]1[C][C]C2([C])[c][c][C][C]C2([C])[C]1;161.1318:[C]1[C][C]C2([C])[c][c][C][C]C2([C])[C]1;163.1127:[C]1[C]c2[c][c]oc2C([C])([C])[C]1[C];173.132:[C]1[C][C]C2([C])[c]c([C][C]C2([C])[C]1)[c];201.163:[C]1[C][C]C2([C])[c]c([C][C]C2([C])[C]1[C])[c][c];202.1665:[C]1[C][C]C2([C])[c]c([C][C]C2([C])[C]1[C])[c][c] 218.167065324 CNP0126984 C15H22O 79.0215:[C5H4O-H]+;79.054:[C6H8-H]+;81.0696:[C6H11-2H]+;83.0869:[C6H11]+;93.0695:[C7H9]+;95.0855:[C7H12-H]+;107.086:[C8H13-2H]+;109.102:[C8H13]+;111.0806:[C7H10O]+H+;121.1007:[C9H15-2H]+;123.0804:[C8H9O+H]+H+;130.0752:[C10H12-2H]+;131.0856:[C10H12-H]+;133.1011:[C10H12]+H+;135.1169:[C10H17-2H]+;145.1013:[C11H14-H]+;159.117:[C12H17-2H]+;161.1318:[C12H17]+;163.1127:[C11H14O]+H+;173.132:[C13H18-H]+;201.163:[C15H22-H]+;202.1665:[C15H22]+ UHFFFAOYSA RZAVBLXEFARMMG 563.638935196612 79.0215_146.9;79.054_193.9;81.0696_323.2;83.0869_323.2;93.0695_323.2;95.0855_293.8;107.086_208.6;109.102_199.8;111.0806_675.8;121.1007_352.6;123.0804_117.5;130.0752_135.2;131.0856_293.8;133.1011_249.8;135.1169_185.1;145.1013_617.0;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 22 59 623 623_CNP0126984 0.66965308312257 0.4789794646825208 InChI=1S/C15H22O/c1-10-5-7-14(3)11(2)12-6-8-16-13(12)9-15(10,14)4/h6,8,10-11H,5,7,9H2,1-4H3 796.0;2020.0;1492.0;1392.0;2282.0;1244.0;1044.0;2282.0;1903.0;1703.0;1244.0;796.0;696.0;1920.0;1803.0;1586.0;1244.0;1486.0;1756.0;1244.0 2 79.0215:[c]1[c][c]c([C])o1;79.054:[C]([C])([c][c])[C][C];81.0696:[C]([C])[C]([C])[C][C];83.0869:[C]([C])[C]([C])[C][C];91.0547:[c][c]c([C][C])[c][C];93.0695:[C]1[C][C][C]([C])[C]1[C];95.0855:[C]1[C][C][C]([C])[C]1[C];107.086:[C]1[C][C]C([C])([C])[C]1[C];109.102:[C]1[C][C]([C])[C]([C])[C]1[C];111.0806:[C]([C])[C]([C])[C][c]o[c];121.1007:[C]1[C][C][C]([C])C1([C])[C][C];123.0804:[C]([C])(c([c])[c]o[c])[C][C];135.1169:[C]1[C][C]C([C])([C])C1([C])[C][C];145.1013:[c][c]c1[C]([C])[C]([C])[C]([C])[C][c]1;159.117:[C]1[C][C]C2([C])[C][c][c][C]([C])C12[C];161.1318:[C]1[C][C]C2([C])[C][c][c][C]([C])C12[C];163.1127:[c]1[c]c2[C]([C])[C]([C])[C]([C])[C]c2o1;173.132:[C]1[C][C]C2([C])[C][c]c([c])[C]([C])C12[C];201.163:[C]1[C][C]([C])C2([C])[C][c]c([c][c])[C]([C])C12[C];202.1665:[C]1[C][C]([C])C2([C])[C][c]c([c][c])[C]([C])C12[C] 218.167065324 CNP0217791 C15H22O 79.0215:[C5H4O-H]+;79.054:[C6H8-H]+;81.0696:[C6H10-H]+;83.0869:[C6H10]+H+;91.0547:[C7H8-H]+;93.0695:[C7H11-2H]+;95.0855:[C7H11]+;107.086:[C8H13-2H]+;109.102:[C8H14-H]+;111.0806:[C7H10O]+H+;121.1007:[C9H15-2H]+;123.0804:[C8H9O+H]+H+;135.1169:[C10H17-2H]+;145.1013:[C11H14-H]+;159.117:[C12H17-2H]+;161.1318:[C12H17]+;163.1127:[C11H14O]+H+;173.132:[C13H18-H]+;201.163:[C15H22-H]+;202.1665:[C15H22]+ UHFFFAOYSA NGSKTZPAGBXNRL 536.5231887355127 79.0215_146.9;79.054_193.9;81.0696_323.2;83.0869_323.2;91.0547_734.6;93.0695_323.2;95.0855_293.8;107.086_208.6;109.102_199.8;111.0806_675.8;121.1007_352.6;123.0804_117.5;135.1169_185.1;145.1013_617.0;159.117_617.0;161.1318_132.2;163.1127_167.5;173.132_141.0;201.163_999.0;202.1665_211.6 20 59 623 623_CNP0217791 0.6586878272374844 1.0 InChI=1S/C15H22O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17/h2-4,7,10-14H2,1H3,(H,16,17) 808.0;1191.0;796.0;348.0;696.0;796.0;696.0;908.0;348.0;448.0;796.0;696.0;696.0;1297.0;796.0;348.0;448.0;1191.0;896.0;696.0;348.0;708.0;808.0;896.0;796.0;696.0;348.0;896.0;796.0;696.0;448.0;808.0;896.0;696.0;448.0;808.0;348.0;1191.0;1103.0;1103.0;1203.0;360.0 2 43.0179:[C]([C])=O;59.0481:[C]([C])[C][O];79.055:[C]([C])[C]C#C[C];81.0702:[C]([C])[C][C]C#[C];91.0546:[C]([C])C#C[C]C#[C];92.0576:[C]([C])C#C[C]C#[C];93.0707:C(#[C])[C][C][C][C][C];95.0492:[C]([C])[C][C][C][C]=O;95.0865:[C]([C])[C][C]C#C[C];97.1022:[C]([C])[C][C]C#C[C];103.0562:[C]([C])[C]C#C[C]C#[C];105.0697:[C]([C])[C]C#C[C]C#[C];107.0859:C([C])#C[C][C][C][C][C];111.0827:[C]([C])[C][C][C][C][C]=O;117.0696:[C]([C])[C]C#C[C]C#C[C];119.0852:[C]([C])[C][C]C#C[C]C#[C];121.1013:[C]([C])[C][C]C#C[C]C#[C];125.0952:C(#[C])[C][C][C][C][C][C][O];129.0699:C(#[C])[C]C#C[C][C][C][C][C];131.0851:C(#[C])[C]C#C[C][C][C][C][C];133.1007:[C]([C])[C][C]C#C[C]C#C[C];135.08:C([C])#C[C][C][C][C][C][C]=O;137.0939:C([C])#C[C][C][C][C][C][C]=O;143.0852:C([C])#C[C]C#C[C][C][C][C][C];144.0913:C([C])#C[C]C#C[C][C][C][C][C];145.1008:C([C])#C[C]C#C[C][C][C][C][C];147.1185:[C]([C])[C][C]C#C[C]C#C[C][C];157.1013:[C]([C])C#C[C]C#C[C][C][C][C][C];158.107:[C]([C])C#C[C]C#C[C][C][C][C][C];159.1169:[C]([C])C#C[C]C#C[C][C][C][C][C];160.1199:[C]([C])[C][C]C#C[C]C#C[C][C][C];161.0953:C(#[C])[C]C#C[C][C][C][C][C][C]=O;171.1167:[C]([C])[C]C#C[C]C#C[C][C][C][C][C];173.1335:[C]([C])[C]C#C[C]C#C[C][C][C][C][C];174.1391:[C]([C])[C][C]C#C[C]C#C[C][C][C][C];175.1121:C([C])#C[C]C#C[C][C][C][C][C][C]=O;175.1487:[C]([C])[C][C]C#C[C]C#C[C][C][C][C];177.1282:C([C])#C[C]C#C[C][C][C][C][C][C][O];199.1477:[C]([C])[C][C]C#C[C]C#C[C][C][C][C][C][C];200.1528:[C]([C])[C][C]C#C[C]C#C[C][C][C][C][C][C];201.1633:[C]([C])[C][C]C#C[C]C#C[C][C][C][C][C][C];217.1594:[C]([C])[C][C]C#C[C]C#C[C][C][C][C][C][C]=O 234.161979944 CNP0165671 C15H22O2 43.0179:[C2HO+H]+H+;59.0481:[C3H5O+H]+H+;79.055:[C6H8-H]+;81.0702:[C6H9]+;91.0546:[C7H6]+H+;92.0576:[C7H6+H]+H+;93.0707:[C7H9]+;95.0492:[C6H9O-2H]+;95.0865:[C7H11]+;97.1022:[C7H11+H]+H+;103.0562:[C8H8-H]+;105.0697:[C8H8]+H+;107.0859:[C8H11]+;111.0827:[C7H9O+H]+H+;117.0696:[C9H10-H]+;119.0852:[C9H11]+;121.1013:[C9H11+H]+H+;125.0952:[C8H11O+H]+H+;129.0699:[C10H11-2H]+;131.0851:[C10H11]+;133.1007:[C10H13]+;135.08:[C9H11O]+;137.0939:[C9H11O+H]+H+;143.0852:[C11H13-2H]+;144.0913:[C11H13-H]+;145.1008:[C11H13]+;147.1185:[C11H15]+;157.1013:[C12H15-2H]+;158.107:[C12H15-H]+;159.1169:[C12H15]+;160.1199:[C12H17-H]+;161.0953:[C11H11O+H]+H+;171.1167:[C13H17-2H]+;173.1335:[C13H17]+;174.1391:[C13H19-H]+;175.1121:[C12H13O+H]+H+;175.1487:[C13H19]+;177.1282:[C12H15O+H]+H+;199.1477:[C15H19]+;200.1528:[C15H19]+H+;201.1633:[C15H19+H]+H+;217.1594:[C15H20O]+H+ UHFFFAOYSA OCIQDJYHPBDJQX 733.0550094646081 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;103.0562_34.6;105.0697_93.2;107.0859_233.1;111.0827_32.6;117.0696_86.6;119.0852_193.1;121.1013_46.0;125.0952_73.3;129.0699_133.2;131.0851_93.2;133.1007_126.5;135.08_34.6;137.0939_28.6;143.0852_38.0;144.0913_39.3;145.1008_36.6;147.1185_44.0;157.1013_239.8;158.107_39.3;159.1169_999.0;160.1199_159.8;161.0953_32.6;171.1167_42.0;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 42 63 722 722_CNP0165671 1.0 0.9747155732648068 InChI=1S/C15H22O2/c1-3-4-5-6-9-12-15(17)13-10-7-8-11-14(2)16/h3-4,9,12,15,17H,7-8,10-11,13H2,1-2H3 348.0;448.0;612.0;1291.0;348.0;348.0;448.0;696.0;1291.0;1091.0;708.0;796.0;908.0;696.0;796.0;908.0;708.0;808.0;708.0;908.0;708.0;808.0;348.0;448.0;908.0;808.0;708.0;808.0;908.0;808.0;708.0;708.0;796.0;908.0;708.0;708.0;708.0;808.0;348.0;448.0;1203.0;1103.0;1103.0;360.0 2 43.0179:[C]([C])=O;59.0481:C([C])([C])=O;79.055:[C]([C])=[C]C#C[C];81.0702:[C]([C][C])[C][C][C];91.0546:[C]([C])=[C]C#C[C]=[C];92.0576:[C]([C])=[C]C#C[C]=[C];93.0707:[C]([C])=[C]C#C[C]=[C];95.0492:C(#[C])[C]=[C][C]([C])[O];95.0865:[C]([C][C][C])[C][C][C];97.1022:[C]([C][C][C])[C][C][C];103.0562:[C]([C])=[C]C#C[C]=[C][C];105.0445:[C](=[C])C#C[C]=[C][C][O];105.0697:[C]([C])=[C]C#C[C]=[C][C];106.0406:[C](=[C])C#C[C]=[C][C][O];111.0827:[C][C][C][C][C]([C]=[C])[O];115.054:[C]([C])=[C]C#C[C]=[C][C][C];117.0696:[C]([C])=[C]C#C[C]=[C][C][C];119.0852:[C]([C])=[C]C#C[C]=[C][C][C];125.0952:[C]([C][C][C][C])[C]C([C])=O;129.0699:[C]([C])=[C]C#C[C]=[C][C][C][C];131.0851:[C]([C])=[C]C#C[C]=[C][C][C][C];133.1007:[C]([C])=[C]C#C[C]=[C][C][C][C];135.08:[C]([C])=[C]C#C[C]=[C][C]([C])[O];137.0939:[C]([C])=[C]C#C[C]=[C][C]([C])[O];143.0852:[C]([C])=[C]C#C[C]=[C][C][C][C][C];144.0913:[C]([C])=[C]C#C[C]=[C][C][C][C][C];145.1008:[C]([C])=[C]C#C[C]=[C][C][C][C][C];147.1185:[C]([C])=[C]C#C[C]=[C][C][C][C][C];157.1013:[C]([C])=[C]C#C[C]=[C][C][C][C][C][C];158.107:[C]([C])=[C]C#C[C]=[C][C][C][C][C][C];159.1169:[C]([C])=[C]C#C[C]=[C][C][C][C][C][C];160.1199:[C]([C])=[C]C#C[C]=[C][C][C][C][C][C];161.0953:[C](=[C])C#C[C]=[C][C]([C][C][C][C])[O];171.1167:[C]([C])=[C]C#C[C]=[C][C][C][C][C][C][C];173.1335:[C]([C])=[C]C#C[C]=[C][C][C][C][C][C][C];174.1391:[C]([C])=[C]C#C[C]=[C][C][C][C][C][C][C];175.1121:C(#[C])[C]=[C][C][C][C][C][C][C]C([C])=O;175.1487:[C]([C])=[C]C#C[C]=[C][C][C][C][C][C][C];177.1282:[C]([C])=[C]C#C[C]=[C][C]([C][C][C][C])[O];193.1595:[C]([C])=[C]C#C[C]=[C][C]([C][C][C][C][C])[O];199.1477:[C]([C])=[C]C#C[C]=[C][C][C][C][C][C][C][C][C];200.1528:[C]([C])=[C]C#C[C]=[C][C][C][C][C][C][C][C][C];201.1633:[C]([C])=[C]C#C[C]=[C][C][C][C][C][C][C][C][C];217.1594:[C]([C])=[C]C#C[C]=[C][C][C][C][C][C][C]C([C])=O 234.161979944 CNP0114252 C15H22O2 43.0179:[C2H3O]+;59.0481:[C3H5O+H]+H+;79.055:[C6H6]+H+;81.0702:[C6H11-2H]+;91.0546:[C7H7]+;92.0576:[C7H7]+H+;93.0707:[C7H7+H]+H+;95.0492:[C6H6O]+H+;95.0865:[C7H13-2H]+;97.1022:[C7H13]+;103.0562:[C8H6]+H+;105.0445:[C7H6O-H]+;105.0697:[C8H6+2H]+H+;106.0406:[C7H6O]+;111.0827:[C7H12O-H]+;115.054:[C9H9-2H]+;117.0696:[C9H9]+;119.0852:[C9H9+H]+H+;125.0952:[C8H13O]+;129.0699:[C10H11-2H]+;131.0851:[C10H11]+;133.1007:[C10H11+H]+H+;135.08:[C9H11O]+;137.0939:[C9H11O+H]+H+;143.0852:[C11H13-2H]+;144.0913:[C11H13-H]+;145.1008:[C11H13]+;147.1185:[C11H13+H]+H+;157.1013:[C12H15-2H]+;158.107:[C12H15-H]+;159.1169:[C12H15]+;160.1199:[C12H15]+H+;161.0953:[C11H14O-H]+;171.1167:[C13H17-2H]+;173.1335:[C13H17]+;174.1391:[C13H17]+H+;175.1121:[C12H15O]+;175.1487:[C13H17+H]+H+;177.1282:[C12H17O]+;193.1595:[C13H19O+H]+H+;199.1477:[C15H20-H]+;200.1528:[C15H20]+;201.1633:[C15H20]+H+;217.1594:[C15H20O]+H+ UHFFFAOYSA LIDVFDPYWJJTLV 714.5201337849338 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;103.0562_34.6;105.0445_28.6;105.0697_93.2;106.0406_27.3;111.0827_32.6;115.054_79.9;117.0696_86.6;119.0852_193.1;125.0952_73.3;129.0699_133.2;131.0851_93.2;133.1007_126.5;135.08_34.6;137.0939_28.6;143.0852_38.0;144.0913_39.3;145.1008_36.6;147.1185_44.0;157.1013_239.8;158.107_39.3;159.1169_999.0;160.1199_159.8;161.0953_32.6;171.1167_42.0;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 44 63 722 722_CNP0114252 0.9884399266170247 0.9556295885071456 InChI=1S/C15H22O2/c1-11(6-5-9-15(3,4)17)13-8-7-12(2)14(16)10-13/h5,7-11,16-17H,6H2,1-4H3 796.0;348.0;908.0;708.0;808.0;908.0;1572.0;896.0;1672.0;1672.0;448.0;908.0;796.0;908.0;708.0;808.0;1572.0;1684.0;1572.0;908.0;708.0;808.0;348.0;1684.0;448.0;1172.0;1072.0;972.0;972.0;1172.0;908.0;708.0;708.0;808.0;908.0;696.0;1684.0;1584.0;348.0;1584.0;448.0;1224.0;720.0;820.0;920.0;360.0 2 43.0179:[C]([C])[O];59.0481:[C]([C])([C])[O];79.055:[C][C]=[C][C]([C])[C];81.0702:[C][C]=[C][C]([C])[C];91.0546:[c]1[c]c([C])[c][c][c]1;92.0576:[c]1[c]c([C])[c][c][c]1;93.0707:[c]([c])c([c])[C]([C])[C];95.0492:[c]1[c][c]c([c][c]1)[O];95.0865:[c]([c])c([c])[C]([C])[C];105.0697:[c]([c][c][C])c([c])[C][C];106.0406:[c]1[c]c([C])c([c][c]1)[O];107.0859:[C]([C]=[C][C]([C])[C])[C][C];111.0827:[C]([C]=[C]C([C])([C])[O])[C];115.054:[c]1[c]c([C])[c][c]c1[C][C];117.0696:[c]1[c]c([C])[c][c]c1[C][C];119.0852:[c]1[c]c([C])[c][c]c1[C][C];121.1013:[c]([c][c][C])c([c])[C]([C])[C];123.1178:[C]([C]=[C][C]([C])[C])[C]([C])[c];125.0952:[C]([C]=[C]C([C])([C])[O])[C][c];129.0699:[c]1[c]c([C])[c][c]c1[C]([C])[C];131.0851:[c]1[c]c([C])[c][c]c1[C]([C])[C];133.1007:[c]1[c]c([C])[c][c]c1[C]([C])[C];135.08:[c]1[c]c([C])c([c]c1[C][C])[O];136.1213:[C]([C]=[C][C]([C])[C])[C]([C])[c][c];137.0939:[c]1[c]c([C])c([c]c1[C][C])[O];142.0756:[C]([C])[C]([C])c1[c][c]c([C])[c][c]1;143.0852:[C]([C])[C]([C])c1[c][c]c([C])[c][c]1;144.0913:[C]([C])[C]([C])c1[c][c]c([C])[c][c]1;145.1008:[C]([C])[C]([C])c1[c][c]c([C])[c][c]1;147.1185:[C]([C])[C]([C])c1[c][c]c([C])[c][c]1;155.0855:[C]([C]=[C])[C]([C])c1[c][c]c([C])[c][c]1;157.1013:[C]([C]=[C])[C]([C])c1[c][c]c([C])[c][c]1;158.107:[C]([C]=[C])[C]([C])c1[c][c]c([C])[c][c]1;159.1169:[C]([C]=[C])[C]([C])c1[c][c]c([C])[c][c]1;160.1199:[C]([C]=[C])[C]([C])c1[c][c]c([C])[c][c]1;161.0953:[C]([C]=[C])[C]c1[c][c]c([C])c([c]1)[O];173.1335:[C]([C]=[C][C]([C])[C])[C]([C])[c][c][c][c][C];174.1391:[C]([C]=[C][C]([C])[C])[C]([C])[c][c][c][c][C];175.1121:[C]([C]=[C])[C]([C])c1[c][c]c([C])c([c]1)[O];175.1487:[C]([C]=[C][C]([C])[C])[C]([C])[c][c][c][c][C];177.1282:[C]([C]=[C])[C]([C])c1[c][c]c([C])c([c]1)[O];193.1595:[C]([C]=[C]C([C])([C])[O])[C]([C])[c][c][c][c][C];199.1477:[C]([C]=[C][C]([C])[C])[C]([C])c1[c][c]c([C])[c][c]1;200.1528:[C]([C]=[C][C]([C])[C])[C]([C])c1[c][c]c([C])[c][c]1;201.1633:[C]([C]=[C][C]([C])[C])[C]([C])c1[c][c]c([C])[c][c]1;217.1594:[C]([C]=[C]C([C])([C])[O])[C]([C])c1[c][c]c([C])[c][c]1 234.161979944 CNP0300172 C15H22O2 43.0179:[C2H4O-H]+;59.0481:[C3H7O]+;79.055:[C6H9-2H]+;81.0702:[C6H9]+;91.0546:[C7H5+H]+H+;92.0576:[C7H5+2H]+H+;93.0707:[C7H9]+;95.0492:[C6H4O+2H]+H+;95.0865:[C7H9+H]+H+;105.0697:[C8H10-H]+;106.0406:[C7H7O-H]+;107.0859:[C8H13-2H]+;111.0827:[C7H12O-H]+;115.054:[C9H9-2H]+;117.0696:[C9H9]+;119.0852:[C9H9+H]+H+;121.1013:[C9H12]+H+;123.1178:[C9H13+H]+H+;125.0952:[C8H12O]+H+;129.0699:[C10H11-2H]+;131.0851:[C10H11]+;133.1007:[C10H11+H]+H+;135.08:[C9H11O]+;136.1213:[C10H14+H]+H+;137.0939:[C9H11O+H]+H+;142.0756:[C11H12-2H]+;143.0852:[C11H12-H]+;144.0913:[C11H12]+;145.1008:[C11H12]+H+;147.1185:[C11H12+2H]+H+;155.0855:[C12H13-2H]+;157.1013:[C12H13]+;158.107:[C12H13]+H+;159.1169:[C12H13+H]+H+;160.1199:[C12H13+2H]+H+;161.0953:[C11H12O]+H+;173.1335:[C13H18-H]+;174.1391:[C13H18]+;175.1121:[C12H15O]+;175.1487:[C13H18]+H+;177.1282:[C12H15O+H]+H+;193.1595:[C13H20O]+H+;199.1477:[C15H18]+H+;200.1528:[C15H18+H]+H+;201.1633:[C15H18+2H]+H+;217.1594:[C15H20O]+H+ UHFFFAOYSA DZGXYWVBUAZNOS 700.5290570477653 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;105.0697_93.2;106.0406_27.3;107.0859_233.1;111.0827_32.6;115.054_79.9;117.0696_86.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;129.0699_133.2;131.0851_93.2;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;142.0756_47.3;143.0852_38.0;144.0913_39.3;145.1008_36.6;147.1185_44.0;155.0855_28.0;157.1013_239.8;158.107_39.3;159.1169_999.0;160.1199_159.8;161.0953_32.6;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 46 63 722 722_CNP0300172 0.9908961401552405 0.9339386552477604 InChI=1S/C15H22O2/c1-9-4-5-12(11(3)8-16)14-6-10(2)15(17)7-13(9)14/h6-7,9,11-12,16-17H,4-5,8H2,1-3H3 796.0;348.0;2020.0;1156.0;1256.0;1672.0;1572.0;1572.0;1244.0;1044.0;2120.0;796.0;1672.0;696.0;1572.0;1244.0;1156.0;1056.0;1256.0;1572.0;1672.0;1572.0;1256.0;1156.0;1056.0;1256.0;696.0;1672.0;1572.0;1256.0;1156.0;1056.0;1056.0;1256.0;908.0;708.0;708.0;808.0;908.0;696.0;1672.0;1572.0;348.0;1572.0;448.0;1224.0;720.0;820.0;920.0;360.0 2 43.0179:[C][C][O];59.0481:[C]([C])[C][O];79.055:[c]([C])[c][c][c][c];81.0702:[C]([C])[C][C]([C])[C];91.0546:c1([C])[c][c][c][c][c]1;92.0576:[C]1[C][C]([C])[c][c][C]1;93.0707:[C]1[C][C]([C])[c][c][C]1;95.0492:c([C])([c][c])c([c])[O];95.0865:[C]([C][C][C])[C][C][C];97.1022:[C]([C][C][C])[C][C][C];103.0562:[C]([C])c([c])[c][c][c][C];105.0445:c1([C])[c][c][c][c]c1[O];105.0697:[C]1[C][C]([C])c([c])[c][C]1;106.0406:c1([C])[c][c][c][c]c1[O];107.0859:[C]1[C][C]([C])c([c])[c][C]1;111.0827:[C]([C][C])[C][C]([C])[C][O];115.054:[C]([C])c1[c][c]c([C])[c][c]1;117.0696:[C]([C])c1[c][c]c([C])[c][c]1;119.0852:[C]([C])c1[c][c]c([C])[c][c]1;121.1013:[C]1[C][C]([C])[c][c][C]1[C][C];123.1178:[C]1[C][C]([C])[c][c][C]1[C][C];125.0952:[C]([C])[C]([C]([C])[C][O])[c][c];128.0619:[C]([C])([C])c1[c][c]c([C])[c][c]1;129.0699:[C]([C])([C])c1[c][c]c([C])[c][c]1;131.0851:[C]([C])([C])c1[c][c]c([C])[c][c]1;133.1007:[C]([C])([C])c1[c][c]c([C])[c][c]1;135.08:[C]([C])c1[c]c(c([C])[c][c]1)[O];136.1213:[C]1[C][C]([C])c([c])[c][C]1[C][C];137.0939:[C]1[C][C][c][c][C]1[C]([C])[C][O];142.0756:[C][C][C]([C])c1[c][c]c([C])[c][c]1;143.0852:[C][C][C]([C])c1[c][c]c([C])[c][c]1;144.0913:[C][C][C]([C])c1[c][c]c([C])[c][c]1;145.1008:[C][C][C]([C])c1[c][c]c([C])[c][c]1;147.1185:[C][C][C]([C])c1[c][c]c([C])[c][c]1;155.0855:[C]1[C][C]([C])c2[c][c]c([C])[c]c2[C]1;157.1013:[C]1[C][C]([C])c2[c][c]c([C])[c]c2[C]1;158.107:[C]1[C][C]([C])c2[c][c]c([C])[c]c2[C]1;159.1169:[C]1[C][C]([C])c2[c][c]c([C])[c]c2[C]1;160.1199:[C]1[C][C]([C])c2[c][c]c([C])[c]c2[C]1;161.0953:[C]1[C][C]c2[c]c(c([C])[c]c2[C]1)[O];173.1335:[C]1[C][C]([C])c([c])c([c][c][C])[C]1[C][C];174.1391:[C]1[C][C]([C])c([c])c([c][c][C])[C]1[C][C];175.1121:[C]1[C][C]([C])c2[c]c(c([C])[c]c2[C]1)[O];175.1487:[C]1[C][C]([C])c([c])c([c][c][C])[C]1[C][C];177.1282:[C]1[C][C]([C])c2[c]c(c([C])[c]c2[C]1)[O];193.1595:[C]1[C][C]([C])[c]c([c][c][C])[C]1[C]([C])[C][O];199.1477:[C]1[C][C]([C])c2[c][c]c([C])[c]c2[C]1[C]([C])[C];200.1528:[C]1[C][C]([C])c2[c][c]c([C])[c]c2[C]1[C]([C])[C];201.1633:[C]1[C][C]([C])c2[c][c]c([C])[c]c2[C]1[C]([C])[C];217.1594:[C]1[C][C]([C])c2[c]c(c([C])[c]c2[C]1[C]([C])[C])[O] 234.161979944 CNP0280431 C15H22O2 43.0179:[C2H4O-H]+;59.0481:[C3H7O]+;79.055:[C6H5+H]+H+;81.0702:[C6H10-H]+;91.0546:[C7H4+2H]+H+;92.0576:[C7H9-H]+;93.0707:[C7H9]+;95.0492:[C6H6O]+H+;95.0865:[C7H13-2H]+;97.1022:[C7H13]+;103.0562:[C8H9-2H]+;105.0445:[C7H6O-H]+;105.0697:[C8H10-H]+;106.0406:[C7H6O]+;107.0859:[C8H10]+H+;111.0827:[C7H13O-2H]+;115.054:[C9H8-H]+;117.0696:[C9H8]+H+;119.0852:[C9H8+2H]+H+;121.1013:[C9H13]+;123.1178:[C9H13+H]+H+;125.0952:[C8H13O]+;128.0619:[C10H10-2H]+;129.0699:[C10H10-H]+;131.0851:[C10H10]+H+;133.1007:[C10H10+2H]+H+;135.08:[C9H10O]+H+;136.1213:[C10H14+H]+H+;137.0939:[C9H13O]+;142.0756:[C11H12-2H]+;143.0852:[C11H12-H]+;144.0913:[C11H12]+;145.1008:[C11H12]+H+;147.1185:[C11H12+2H]+H+;155.0855:[C12H13-2H]+;157.1013:[C12H13]+;158.107:[C12H13]+H+;159.1169:[C12H13+H]+H+;160.1199:[C12H13+2H]+H+;161.0953:[C11H12O]+H+;173.1335:[C13H18-H]+;174.1391:[C13H18]+;175.1121:[C12H15O]+;175.1487:[C13H18]+H+;177.1282:[C12H15O+H]+H+;193.1595:[C13H20O]+H+;199.1477:[C15H18]+H+;200.1528:[C15H18+H]+H+;201.1633:[C15H18+2H]+H+;217.1594:[C15H20O]+H+ UHFFFAOYSA JZRBLGYAAXGCNI 684.6284097620105 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;103.0562_34.6;105.0445_28.6;105.0697_93.2;106.0406_27.3;107.0859_233.1;111.0827_32.6;115.054_79.9;117.0696_86.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;128.0619_51.3;129.0699_133.2;131.0851_93.2;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;142.0756_47.3;143.0852_38.0;144.0913_39.3;145.1008_36.6;147.1185_44.0;155.0855_28.0;157.1013_239.8;158.107_39.3;159.1169_999.0;160.1199_159.8;161.0953_32.6;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 50 63 722 722_CNP0280431 0.9791811653481183 0.9324722173806934 InChI=1S/C15H22O2/c1-3-4-5-6-7-8-9-10-11-12-15(17)13-14(2)16/h15,17H,3-8,13H2,1-2H3 348.0;448.0;796.0;696.0;696.0;796.0;796.0;808.0;696.0;896.0;796.0;796.0;696.0;696.0;796.0;796.0;696.0;896.0;348.0;796.0;696.0;696.0;837.0;896.0;348.0;808.0;708.0;708.0;808.0;796.0;908.0;708.0;708.0;796.0;808.0;348.0;448.0;1203.0;1103.0;1103.0;360.0 2 43.0179:[C]([C])=O;59.0481:C([C])([C])=O;79.055:[C]([C])[C][C]C#[C];81.0702:[C]([C])[C][C]C#[C];91.0546:[C]([C])[C]C#CC#[C];92.0576:[C]([C])[C]C#CC#[C];93.0707:[C]([C])[C][C][C]C#[C];95.0492:C(#[C])[C][C]C([C])=O;95.0865:[C]([C])[C][C][C]C#[C];97.1022:[C]([C])[C][C][C]C#[C];103.0562:[C]([C])[C][C]C#CC#[C];105.0445:[C]([C])C#CC#C[C][O];105.0697:[C]([C])[C][C]C#CC#[C];106.0406:[C]([C])C#CC#C[C][O];107.0859:[C]([C])[C][C][C][C]C#[C];117.0696:[C]([C])[C][C][C]C#CC#[C];119.0852:[C]([C])[C][C][C]C#CC#[C];121.1013:[C]([C])[C][C][C]C#CC#[C];123.1178:[C]([C])[C][C][C][C][C]C#[C];131.0851:[C]([C])[C][C][C][C]C#CC#[C];133.1007:[C]([C])[C][C][C][C]C#CC#[C];135.08:[C]([C])[C][C]C#CC#C[C][O];136.1213:[C]([C])[C][C][C][C][C]C#C[C];137.0939:[C]([C])[C][C]C#CC#C[C][O];147.1185:[C]([C])[C][C][C][C][C]C#CC#[C];157.1013:[C]([C])[C][C][C][C][C]C#CC#C[C];158.107:[C]([C])[C][C][C][C][C]C#CC#C[C];159.1169:[C]([C])[C][C][C][C][C]C#CC#C[C];160.1199:[C]([C])[C][C][C][C][C]C#CC#C[C];161.0953:[C]([C])[C][C][C][C]C#CC#C[C][O];171.1167:[C]([C])[C][C][C][C][C]C#CC#C[C][C];173.1335:[C]([C])[C][C][C][C][C]C#CC#C[C][C];174.1391:[C]([C])[C][C][C][C][C]C#CC#C[C][C];175.1121:[C]([C])[C][C][C][C]C#CC#C[C]([C])[O];175.1487:[C]([C])[C][C][C][C][C]C#CC#C[C][C];177.1282:[C]([C])[C][C][C][C][C]C#CC#C[C][O];193.1595:[C]([C])[C][C][C][C][C]C#CC#C[C]([C])[O];199.1477:[C]([C])[C][C][C][C][C]C#CC#C[C][C][C][C];200.1528:[C]([C])[C][C][C][C][C]C#CC#C[C][C][C][C];201.1633:[C]([C])[C][C][C][C][C]C#CC#C[C][C][C][C];217.1594:[C]([C])[C][C][C][C][C]C#CC#C[C][C]C([C])=O 234.161979944 CNP0258816 C15H22O2 43.0179:[C2H3O]+;59.0481:[C3H5O+H]+H+;79.055:[C6H8-H]+;81.0702:[C6H8]+H+;91.0546:[C7H6]+H+;92.0576:[C7H6+H]+H+;93.0707:[C7H10-H]+;95.0492:[C6H5O+H]+H+;95.0865:[C7H10]+H+;97.1022:[C7H10+2H]+H+;103.0562:[C8H8-H]+;105.0445:[C7H6O-H]+;105.0697:[C8H8]+H+;106.0406:[C7H6O]+;107.0859:[C8H12-H]+;117.0696:[C9H10-H]+;119.0852:[C9H10]+H+;121.1013:[C9H10+2H]+H+;123.1178:[C9H15]+;131.0851:[C10H12-H]+;133.1007:[C10H12]+H+;135.08:[C9H10O]+H+;136.1213:[C10H15]+H+;137.0939:[C9H10O+2H]+H+;147.1185:[C11H15]+;157.1013:[C12H14-H]+;158.107:[C12H14]+;159.1169:[C12H14]+H+;160.1199:[C12H14+H]+H+;161.0953:[C11H14O-H]+;171.1167:[C13H17-2H]+;173.1335:[C13H17]+;174.1391:[C13H17]+H+;175.1121:[C12H16O-H]+;175.1487:[C13H17+H]+H+;177.1282:[C12H17O]+;193.1595:[C13H19O+H]+H+;199.1477:[C15H20-H]+;200.1528:[C15H20]+;201.1633:[C15H20]+H+;217.1594:[C15H20O]+H+ UHFFFAOYSA CWRGIPMXILDBMM 683.5534301374884 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;103.0562_34.6;105.0445_28.6;105.0697_93.2;106.0406_27.3;107.0859_233.1;117.0696_86.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;131.0851_93.2;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;147.1185_44.0;157.1013_239.8;158.107_39.3;159.1169_999.0;160.1199_159.8;161.0953_32.6;171.1167_42.0;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 41 63 722 722_CNP0258816 0.9673048309560531 0.9271898329150025 InChI=1S/C15H22O2/c1-11-7-8-14(17)13(10-11)15(3,4)9-5-6-12(2)16/h7-8,10,17H,5-6,9H2,1-4H3 348.0;448.0;1572.0;1572.0;808.0;908.0;1672.0;896.0;1572.0;1572.0;1772.0;448.0;1572.0;796.0;1672.0;1572.0;1572.0;1572.0;908.0;708.0;808.0;696.0;1572.0;896.0;908.0;808.0;708.0;808.0;908.0;808.0;708.0;708.0;796.0;908.0;708.0;708.0;796.0;808.0;348.0;448.0;1203.0;1103.0;1103.0;360.0 2 43.0179:[C]([C])=O;59.0481:C([C])([C])=O;79.055:[c][c]c([C])[c][c];81.0702:[c]([c])C([C])([C])[C];91.0546:[c]1[c]c([C])[c][c][c]1;92.0576:[c]1[c]c([C])[c][c][c]1;93.0707:[c]([C])[c][c][C]([C])[C];95.0492:[c]1[c][c][c][c]c1[O];95.0865:[C]([C])C([C])([C])[c][c];97.1022:[C][C][C]C([C])([C])[c];105.0697:c([C])([c])[c][c][C]([C])[C];106.0406:[c]1[c]c([C])[c][c]c1[O];107.0859:c([C])([c])[c][c][C]([C])[C];111.0827:[C]([C][C][C]([C])[C])[C]=O;119.0852:[c][c]c([C])[c][c][C]([C])[C];121.1013:c([C])([c])[c][c]C([C])([C])[C];123.1178:[C]([C])C([C])([C])[c][c][c][C];125.0952:[C]([C])C([C])([C])[c]c([c])[O];129.0699:[c]1[c]c([C])[c]c([c]1)[C]([C])[C];131.0851:[c]1[c]c([C])[c]c([c]1)[C]([C])[C];133.1007:[c]1[c]c([C])[c]c([c]1)[C]([C])[C];135.08:[c]1[c][c][c]c(c1[O])[C]([C])[C];136.1213:[C]([C])C([C])([C])[c][c]c([C])[c];137.0939:[c]1[c][c][c]c(c1[O])[C]([C])[C];143.0852:[c]1[c]c([C])[c]c([c]1)C([C])([C])[C];144.0913:[c]1[c]c([C])[c]c([c]1)C([C])([C])[C];145.1008:[c]1[c]c([C])[c]c([c]1)C([C])([C])[C];147.1185:[c]1[c]c([C])[c]c([c]1)C([C])([C])[C];157.1013:[c]1[c]c([C])[c]c([c]1)C([C])([C])[C][C];158.107:[c]1[c]c([C])[c]c([c]1)C([C])([C])[C][C];159.1169:[c]1[c]c([C])[c]c([c]1)C([C])([C])[C][C];160.1199:[c]1[c]c([C])[c]c([c]1)C([C])([C])[C][C];161.0953:[c]1[c][c][c]c(c1[O])C([C])([C])[C][C];171.1167:[C][C][C]C([C])([C])c1[c]c([C])[c][c][c]1;173.1335:[C][C][C]C([C])([C])c1[c]c([C])[c][c][c]1;174.1391:[C][C][C]C([C])([C])c1[c]c([C])[c][c][c]1;175.1121:[C][C][C]C([C])([C])c1[c][c][c][c]c1[O];175.1487:[C][C][C]C([C])([C])c1[c]c([C])[c][c][c]1;177.1282:[c]1[c]c([C])[c]c(c1[O])C([C])([C])[C][C];193.1595:[C][C][C]C([C])([C])c1[c]c([C])[c][c]c1[O];199.1477:[C]([C][C]C([C])([C])c1[c]c([C])[c][c][c]1)[C][C];200.1528:[C]([C][C]C([C])([C])c1[c]c([C])[c][c][c]1)[C][C];201.1633:[C]([C][C]C([C])([C])c1[c]c([C])[c][c][c]1)[C][C];217.1594:[C]([C][C]C([C])([C])c1[c]c([C])[c][c][c]1)C([C])=O 234.161979944 CNP0272572 C15H22O2 43.0179:[C2H3O]+;59.0481:[C3H5O+H]+H+;79.055:[C6H6]+H+;81.0702:[C6H9]+;91.0546:[C7H5+H]+H+;92.0576:[C7H5+2H]+H+;93.0707:[C7H10-H]+;95.0492:[C6H4O+2H]+H+;95.0865:[C7H11]+;97.1022:[C7H12]+H+;105.0697:[C8H11-2H]+;106.0406:[C7H7O-H]+;107.0859:[C8H11]+;111.0827:[C7H12O-H]+;119.0852:[C9H12-H]+;121.1013:[C9H13]+;123.1178:[C9H14]+H+;125.0952:[C8H12O]+H+;129.0699:[C10H11-2H]+;131.0851:[C10H11]+;133.1007:[C10H11+H]+H+;135.08:[C9H10O]+H+;136.1213:[C10H15]+H+;137.0939:[C9H10O+2H]+H+;143.0852:[C11H13-2H]+;144.0913:[C11H13-H]+;145.1008:[C11H13]+;147.1185:[C11H13+H]+H+;157.1013:[C12H15-2H]+;158.107:[C12H15-H]+;159.1169:[C12H15]+;160.1199:[C12H15]+H+;161.0953:[C11H14O-H]+;171.1167:[C13H17-2H]+;173.1335:[C13H17]+;174.1391:[C13H17]+H+;175.1121:[C12H16O-H]+;175.1487:[C13H17+H]+H+;177.1282:[C12H17O]+;193.1595:[C13H19O+H]+H+;199.1477:[C15H20-H]+;200.1528:[C15H20]+;201.1633:[C15H20]+H+;217.1594:[C15H20O]+H+ UHFFFAOYSA VZVGQRFGIWZPQC 679.6811517429954 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0697_93.2;106.0406_27.3;107.0859_233.1;111.0827_32.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;129.0699_133.2;131.0851_93.2;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;143.0852_38.0;144.0913_39.3;145.1008_36.6;147.1185_44.0;157.1013_239.8;158.107_39.3;159.1169_999.0;160.1199_159.8;161.0953_32.6;171.1167_42.0;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 44 63 722 722_CNP0272572 0.9761574388560318 0.9201631828572054 InChI=1S/C15H22O2/c1-8(2)11-6-5-9(3)13-12(11)7-10(4)14(16)15(13)17/h5-6,8,10,14-17H,7H2,1-4H3 1044.0;696.0;2284.0;1224.0;1144.0;1244.0;1572.0;2020.0;1672.0;2384.0;1044.0;1144.0;1784.0;1324.0;1784.0;1244.0;1044.0;1144.0;1572.0;2020.0;2020.0;1244.0;796.0;696.0;1144.0;1672.0;1684.0;1256.0;1156.0;1056.0;1056.0;796.0;696.0;1256.0;1056.0;1056.0;1044.0;1044.0;796.0;796.0;696.0;796.0;696.0;696.0;1572.0;720.0;820.0;920.0;360.0 2 43.0179:[C]([C])[O];59.0481:[C]([C])[C][O];79.055:[C]([C])([C])c([c])[c];81.0702:[c]([c])[c][C]([C])[C];91.0546:[c]1[c]c([C])[c][c][c]1;92.0576:[c]1[c]c([C])[c][c][c]1;93.0707:[c]([c][c][C])[c][C][C];95.0492:[C]([C])[C][c][c][C][O];95.0865:[c]([c][c][C])[c][C][C];97.1022:[C]([C])([C])c([c])[c][C];103.0562:[c]1[c]c([C])[c]c([C])[c]1;105.0697:[c]1[c]c([C])[c]c([C])[c]1;106.0406:[C]1([C])[C][c][c][C]([C]1)[O];107.0859:[c]([c][c][C])[c][C]([C])[C];111.0827:[C]1([C])[C][c][c][C]([C]1)[O];115.054:[c]1[c]c([C])[c][c]c1[C][C];117.0696:[c]1[c]c([C])[c][c]c1[C][C];119.0852:[c]1[c]c([C])[c][c]c1[C][C];121.1013:[c]([c]c([C])[c])[c][C]([C])[C];123.1178:[C]([C])([C])[c]c([C][C][C])[c];125.0952:[c]([C])c([c][C][C][C])[C][O];129.0699:[c]1[c]c([C])[c]c([C])c1[C][C];131.0851:[c]1[c]c([C])[c][c]c1[C]([C])[C];133.1007:[c]1[c]c([C])[c][c]c1[C]([C])[C];135.08:[c]1[c]c([C])c(c([C])[c]1)[C][O];136.1213:[c]([c][c][C])c([C]([C])[C])[c][C];137.0939:[c]([C])c1[c][C][C]([C])[C][C]1[O];141.0694:[c]1[c]c([C])c([c]c1[C]([C])[C])[C];142.0756:[c]1[c]c([C])c([c]c1[C]([C])[C])[C];143.0852:[c]1[c]c([C])c([c]c1[C]([C])[C])[C];144.0913:[c]1[c]c([C])c([c]c1[C]([C])[C])[C];145.1008:[c]1[c]c([C])[c]c([C])c1[C]([C])[C];147.1185:[c]1[c]c([C])[c]c([C])c1[C]([C])[C];155.0855:[c]1[c]c([C])c(c([C])c1[C]([C])[C])[C];157.1013:[c]1[c]c([C])c(c([C])c1[C]([C])[C])[C];158.107:[c]1[c]c([C])c(c([C])c1[C]([C])[C])[C];159.1169:[c]1[c]c([C])[c]c([C][C][C])c1[C][C];160.1199:[c]1[c]c([C])[c]c([C][C][C])c1[C][C];161.0953:[c]1[c]c([C])c([c]c1[C]([C])[C])[C][O];173.1335:[c]1[c]c([C])[c]c([C][C][C])c1[C]([C])[C];174.1391:[c]1[c]c([C])[c]c([C][C][C])c1[C]([C])[C];175.1121:[c]1[c]c([C])c(c([C])c1[C]([C])[C])[C][O];175.1487:[c]1[c]c([C])[c]c([C][C][C])c1[C]([C])[C];177.1282:[c]1[c]c([C])c(c([C])c1[C]([C])[C])[C][O];193.1595:[c]([c][c][C])c([C]([C])[C])[c][C][C]([C])[C][O];199.1477:[c]1[c]c([C])c2c([C][C]([C])[C][C]2)c1[C]([C])[C];200.1528:[c]1[c]c([C])c2c([C][C]([C])[C][C]2)c1[C]([C])[C];201.1633:[c]1[c]c([C])c2c([C][C]([C])[C][C]2)c1[C]([C])[C];217.1594:[c]1[c]c([C])c2c([C][C]([C])[C][C]2[O])c1[C]([C])[C] 234.161979944 CNP0304264 C15H22O2 43.0179:[C2H3O]+;59.0481:[C3H6O]+H+;79.055:[C6H8-H]+;81.0702:[C6H9]+;91.0546:[C7H5+H]+H+;92.0576:[C7H5+2H]+H+;93.0707:[C7H9]+;95.0492:[C6H8O-H]+;95.0865:[C7H9+H]+H+;97.1022:[C7H10+2H]+H+;103.0562:[C8H7]+;105.0697:[C8H7+H]+H+;106.0406:[C7H8O-2H]+;107.0859:[C8H12-H]+;111.0827:[C7H8O+2H]+H+;115.054:[C9H9-2H]+;117.0696:[C9H9]+;119.0852:[C9H9+H]+H+;121.1013:[C9H12]+H+;123.1178:[C9H13+H]+H+;125.0952:[C8H11O+H]+H+;129.0699:[C10H11-2H]+;131.0851:[C10H12-H]+;133.1007:[C10H12]+H+;135.08:[C9H9O+H]+H+;136.1213:[C10H14+H]+H+;137.0939:[C9H11O+H]+H+;141.0694:[C11H11-2H]+;142.0756:[C11H11-H]+;143.0852:[C11H11]+;144.0913:[C11H11]+H+;145.1008:[C11H14-H]+;147.1185:[C11H14]+H+;155.0855:[C12H13-2H]+;157.1013:[C12H13]+;158.107:[C12H13]+H+;159.1169:[C12H15]+;160.1199:[C12H15]+H+;161.0953:[C11H14O-H]+;173.1335:[C13H18-H]+;174.1391:[C13H18]+;175.1121:[C12H16O-H]+;175.1487:[C13H18]+H+;177.1282:[C12H16O]+H+;193.1595:[C13H20O]+H+;199.1477:[C15H18]+H+;200.1528:[C15H18+H]+H+;201.1633:[C15H18+2H]+H+;217.1594:[C15H20O]+H+ UHFFFAOYSA OEBHZESREHLVQJ 674.5302307183726 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;103.0562_34.6;105.0697_93.2;106.0406_27.3;107.0859_233.1;111.0827_32.6;115.054_79.9;117.0696_86.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;129.0699_133.2;131.0851_93.2;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;141.0694_53.9;142.0756_47.3;143.0852_38.0;144.0913_39.3;145.1008_36.6;147.1185_44.0;155.0855_28.0;157.1013_239.8;158.107_39.3;159.1169_999.0;160.1199_159.8;161.0953_32.6;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 49 63 722 722_CNP0304264 0.9669219094857652 0.9145303737840896 InChI=1S/C15H22O2/c1-9-5-6-10(2)12-8-14(16)13(7-11(9)12)15(3,4)17/h5-6,13-14,16-17H,7-8H2,1-4H3 796.0;348.0;1324.0;1224.0;1144.0;1244.0;1572.0;1572.0;2120.0;796.0;696.0;1572.0;1156.0;1244.0;796.0;696.0;2020.0;1772.0;1156.0;1056.0;796.0;696.0;1144.0;1572.0;1256.0;1156.0;1056.0;1056.0;1044.0;1144.0;908.0;708.0;708.0;808.0;908.0;696.0;1056.0;1156.0;1256.0;348.0;448.0;1784.0;720.0;820.0;920.0;360.0 2 43.0179:[C]([C])[O];59.0481:[C]([C])([C])[O];79.055:[c]([c][c][C])[c][C];81.0702:[c]([c][c][C])[c][C];91.0546:[c]1[c][c][c][c]c1[C];92.0576:[c]1[c][c][c][c]c1[C];93.0707:[c]([c][c][C])c([C])[c];95.0492:[c]1[C][C][C]([C][c]1)[O];95.0865:c([C])([c])c([C])[c][C];103.0562:[c]1[c]c([C])[c][c]c1[C];105.0697:[c]1[c]c([C])[c][c]c1[C];107.0859:[c]([c][c][C])c([C])[c][C];111.0827:[C]([C])([C][C])C([C])([C])[O];115.054:[c]1[c][c]c([C])c([C])c1[C];117.0696:[c]1[c]c([C])[c]c([C])c1[C];119.0852:[c]1[c]c([C])[c]c([C])c1[C];121.1013:[c]([C])c([C])c([C])c([C])[c];125.0952:[c]([C])c1[C][C][C]([C][c]1)[O];128.0619:[c]1[c]c([C])[c]c([C][C])c1[C];129.0699:[c]1[c]c([C])[c]c([C][C])c1[C];131.0851:[c]1[c]c([C])c([C])c([C])c1[C];133.1007:[c]1[c]c([C])c([C])c([C])c1[C];135.08:[c]1[c][c][c]c([C][C][O])c1[C];137.0939:[c]([c][c][C])c([C])[c][C][C][O];141.0694:[c]1[c]c([C])c([C])c([C][C])c1[C];142.0756:[c]1[c]c([C])c([C])c([C][C])c1[C];143.0852:[c]1[c]c([C])c([C])c([C][C])c1[C];144.0913:[c]1[c]c([C])c([C])c([C][C])c1[C];145.1008:[c]1[c]c([C])c([C][C])c([C])c1[C];147.1185:[c]1[c]c([C])c([C][C])c([C])c1[C];155.0855:[c]1[c]c([C])c2[C][C][C][C]c2c1[C];157.1013:[c]1[c]c([C])c2[C][C][C][C]c2c1[C];158.107:[c]1[c]c([C])c2[C][C][C][C]c2c1[C];159.1169:[c]1[c]c([C])c2[C][C][C][C]c2c1[C];160.1199:[c]1[c]c([C])c2[C][C][C][C]c2c1[C];161.0953:[c]1[c][c]c2[C][C][C]([C]c2c1[C])[O];171.1167:[c]1[c]c([C])c([C][C][C]([C])[C])[c]c1[C];173.1335:[c]1[c]c([C])c([C][C][C]([C])[C])[c]c1[C];174.1391:[c]1[c]c([C])c([C][C][C]([C])[C])[c]c1[C];175.1121:[c]1[c]c([C])c2[C][C][C]([C]c2c1[C])[O];177.1282:[c]1[c]c([C])c2[C][C][C]([C]c2c1[C])[O];193.1595:[c]([C])c1[C][C]([C][C]c1[c][C])C([C])([C])[O];199.1477:[c]1[c]c([C])c2[C][C]([C][C]c2c1[C])[C]([C])[C];200.1528:[c]1[c]c([C])c2[C][C]([C][C]c2c1[C])[C]([C])[C];201.1633:[c]1[c]c([C])c2[C][C]([C][C]c2c1[C])[C]([C])[C];217.1594:[c]1[c]c([C])c2[C][C]([C][C]c2c1[C])C([C])([C])[O] 234.161979944 CNP0421565 C15H22O2 43.0179:[C2H4O-H]+;59.0481:[C3H7O]+;79.055:[C6H8-H]+;81.0702:[C6H8]+H+;91.0546:[C7H5+H]+H+;92.0576:[C7H5+2H]+H+;93.0707:[C7H8]+H+;95.0492:[C6H7O]+;95.0865:[C7H8+2H]+H+;103.0562:[C8H8-H]+;105.0697:[C8H8]+H+;107.0859:[C8H10]+H+;111.0827:[C7H12O-H]+;115.054:[C9H9-2H]+;117.0696:[C9H10-H]+;119.0852:[C9H10]+H+;121.1013:[C9H11+H]+H+;125.0952:[C8H10O+2H]+H+;128.0619:[C10H9-H]+;129.0699:[C10H9]+;131.0851:[C10H12-H]+;133.1007:[C10H12]+H+;135.08:[C9H9O+H]+H+;137.0939:[C9H12O]+H+;141.0694:[C11H11-2H]+;142.0756:[C11H11-H]+;143.0852:[C11H11]+;144.0913:[C11H11]+H+;145.1008:[C11H13]+;147.1185:[C11H13+H]+H+;155.0855:[C12H13-2H]+;157.1013:[C12H13]+;158.107:[C12H13]+H+;159.1169:[C12H13+H]+H+;160.1199:[C12H13+2H]+H+;161.0953:[C11H12O]+H+;171.1167:[C13H15]+;173.1335:[C13H15+H]+H+;174.1391:[C13H15+2H]+H+;175.1121:[C12H15O]+;177.1282:[C12H15O+H]+H+;193.1595:[C13H18O+2H]+H+;199.1477:[C15H18]+H+;200.1528:[C15H18+H]+H+;201.1633:[C15H18+2H]+H+;217.1594:[C15H20O]+H+ UHFFFAOYSA CHZJSQCDRSPCMD 670.4010718099676 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;103.0562_34.6;105.0697_93.2;107.0859_233.1;111.0827_32.6;115.054_79.9;117.0696_86.6;119.0852_193.1;121.1013_46.0;125.0952_73.3;128.0619_51.3;129.0699_133.2;131.0851_93.2;133.1007_126.5;135.08_34.6;137.0939_28.6;141.0694_53.9;142.0756_47.3;143.0852_38.0;144.0913_39.3;145.1008_36.6;147.1185_44.0;155.0855_28.0;157.1013_239.8;158.107_39.3;159.1169_999.0;160.1199_159.8;161.0953_32.6;171.1167_42.0;173.1335_38.6;174.1391_57.9;175.1121_36.0;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 46 63 722 722_CNP0421565 0.963398476490059 0.9079169441126832 InChI=1S/C15H22O2/c1-9-4-7-13(11(3)8-16)15(17)14-10(2)5-6-12(9)14/h12-17H,1-8H2 960.0;448.0;796.0;696.0;1156.0;1056.0;1044.0;1044.0;1044.0;1144.0;796.0;696.0;696.0;1156.0;796.0;696.0;1144.0;696.0;1156.0;796.0;796.0;796.0;696.0;1256.0;1156.0;1044.0;908.0;808.0;708.0;708.0;1144.0;1244.0;1044.0;1044.0;1044.0;1144.0;348.0;1144.0;720.0;820.0;920.0;360.0 2 43.0179:[C][C][O];59.0481:[C](=[C])[C][O];79.055:[C]1[C]C(=[C])[C][C]1;81.0702:[C]1[C]C(=[C])[C][C]1;91.0546:[C]1[C]C(=[C])[C]([C]1)[C];92.0576:[C]1[C]C(=[C])[C]([C]1)[C];93.0707:[C]([C][C]=[C])[C][C]=[C];95.0492:[C]([C])[C]([C]=[C])[C][O];95.0865:[C]([C])[C]C(=[C])[C][C];97.1022:[C]([C])[C]C(=[C])[C][C];105.0697:[C]1[C]C(=[C])[C][C]1[C]=[C];107.0859:[C]1[C]C(=[C])[C][C]1[C]=[C];111.0827:[C]1[C]C(=[C])[C]([C]1)[C][O];117.0696:[C]1[C]C(=[C])[C]([C]1[C]=[C])[C];119.0852:[C]1[C]C(=[C])[C][C]1C(=[C])[C];121.1013:[C]1[C]C(=[C])[C][C]1C(=[C])[C];123.1178:[C]([C][C]=[C])[C]C(=[C])[C][C];125.0952:[C]([C][C]=[C])[C]C(=[C])[C][O];131.0851:[C]1[C]C(=[C])[C]([C]1C(=[C])[C])[C];133.1007:[C]1[C]C(=[C])[C][C]1C(=[C])[C][C];135.08:[C]1[C]C(=[C])[C]([C]1[C]=[C])[C][O];136.1213:[C]1[C]C(=[C])[C][C]1C(=[C])[C][C];137.0939:[C]1[C]C(=[C])[C]([C]1[C]=[C])[C][O];144.0913:[C]1[C]C(=[C])[C]([C]1C(=[C])[C][C])[C];145.1008:[C]1[C]C(=[C])[C]([C]1C(=[C])[C][C])[C];147.1185:[C]1[C]C(=[C])[C][C]1C(=[C])[C][C][C];157.1013:[C]1[C]C(=[C])[C]2[C]1C(=[C])[C][C][C][C]2;158.107:[C]1[C]C(=[C])[C]2[C]1C(=[C])[C][C][C][C]2;159.1169:[C]1[C]C(=[C])[C]2[C]1C(=[C])[C][C][C][C]2;160.1199:[C]1[C]C(=[C])[C]2[C]1C(=[C])[C][C][C][C]2;161.0953:[C]1[C]C(=[C])[C]([C])[C][C]([C]1[C]=[C])[O];171.1167:[C]1[C]C(=[C])[C][C]1C(=[C])[C][C][C][C]=[C];173.1335:[C]1[C]C(=[C])[C][C]1C(=[C])[C][C][C][C]=[C];174.1391:[C]1[C]C(=[C])[C][C]1C(=[C])[C][C][C][C]=[C];175.1121:[C]1[C]C(=[C])[C]([C]1[C]=[C])[C]([C][C]=[C])[O];175.1487:[C]1[C]C(=[C])[C][C]1C(=[C])[C][C][C][C]=[C];177.1282:[C]1[C]C(=[C])[C]2[C]1C(=[C])[C][C][C][C]2[O];193.1595:[C]([C][C]=[C])[C]C(=[C])[C][C][C]C(=[C])[C][O];199.1477:[C]1[C]C(=[C])[C]2[C]1C(=[C])[C][C][C](C(=[C])[C])[C]2;200.1528:[C]1[C]C(=[C])[C]2[C]1C(=[C])[C][C][C](C(=[C])[C])[C]2;201.1633:[C]1[C]C(=[C])[C]2[C]1C(=[C])[C][C][C](C(=[C])[C])[C]2;217.1594:[C]1[C]C(=[C])[C]2[C]1C(=[C])[C][C][C](C(=[C])[C])[C]2[O] 234.161979944 CNP0152263 C15H22O2 43.0179:[C2H3O]+;59.0481:[C3H5O+H]+H+;79.055:[C6H8-H]+;81.0702:[C6H8]+H+;91.0546:[C7H8-H]+;92.0576:[C7H8]+;93.0707:[C7H9]+;95.0492:[C6H7O]+;95.0865:[C7H11]+;97.1022:[C7H11+H]+H+;105.0697:[C8H10-H]+;107.0859:[C8H10]+H+;111.0827:[C7H10O]+H+;117.0696:[C9H10-H]+;119.0852:[C9H12-H]+;121.1013:[C9H12]+H+;123.1178:[C9H13+H]+H+;125.0952:[C8H12O]+H+;131.0851:[C10H12-H]+;133.1007:[C10H14-H]+;135.08:[C9H12O-H]+;136.1213:[C10H14+H]+H+;137.0939:[C9H12O]+H+;144.0913:[C11H14-2H]+;145.1008:[C11H14-H]+;147.1185:[C11H15]+;157.1013:[C12H15-2H]+;158.107:[C12H15-H]+;159.1169:[C12H15]+;160.1199:[C12H15]+H+;161.0953:[C11H14O-H]+;171.1167:[C13H17-2H]+;173.1335:[C13H17]+;174.1391:[C13H17]+H+;175.1121:[C12H14O]+H+;175.1487:[C13H17+H]+H+;177.1282:[C12H17O]+;193.1595:[C13H19O+H]+H+;199.1477:[C15H18]+H+;200.1528:[C15H18+H]+H+;201.1633:[C15H18+2H]+H+;217.1594:[C15H20O]+H+ UHFFFAOYSA WKISBWAEMCVJQO 665.553064059601 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0697_93.2;107.0859_233.1;111.0827_32.6;117.0696_86.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;131.0851_93.2;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;144.0913_39.3;145.1008_36.6;147.1185_44.0;157.1013_239.8;158.107_39.3;159.1169_999.0;160.1199_159.8;161.0953_32.6;171.1167_42.0;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 42 63 722 722_CNP0152263 0.9557211171602469 0.9073004738149916 InChI=1S/C15H22O2/c1-10-5-6-12(13(16)9-10)14(3)7-8-15(4,17)11(14)2/h5-6,9,11,16-17H,7-8H2,1-4H3 796.0;696.0;1572.0;1156.0;808.0;908.0;1920.0;896.0;1920.0;2020.0;2120.0;2120.0;1920.0;448.0;908.0;796.0;1156.0;1056.0;1256.0;1584.0;1684.0;1572.0;1256.0;1156.0;1056.0;1256.0;696.0;1684.0;1572.0;1256.0;1156.0;1056.0;1056.0;1256.0;1156.0;1056.0;1056.0;1156.0;796.0;1156.0;1056.0;1156.0;796.0;1256.0;696.0;1224.0;720.0;820.0;920.0;360.0 2 43.0179:[C]([C])[O];59.0481:[C]([C])([C])[O];79.055:[c]([c]c([C])[c])[c];81.0702:[C]([C])[C]([C])[C][C];91.0546:[c]1[c]c([C])[c][c][c]1;92.0576:[c]1[c]c([C])[c][c][c]1;93.0707:[c]([c])[c][C]([C])[C][C];95.0492:[c]1[c][c][c]c([c]1)[O];95.0865:[C][C]C([C])([C][C])[c];97.1022:[C][C]C([C])([C][C])[c];103.0562:[c]([c]c([C])[c])[c][C][C];105.0445:[c]([c])c(c([c])[O])[C][C];105.0697:[c]([c]c([C])[c])[c][C][C];106.0406:[c]1[c]c([C])[c]c([c]1)[O];107.0859:[C]1[C][C]([C])[C]([C])[C]1[C];111.0827:[C]1[C][C]([C])[C]C1([C])[O];115.054:[c]1[c]c([C])[c][c]c1[C][C];117.0696:[c]1[c]c([C])[c][c]c1[C][C];119.0852:[c]1[c]c([C])[c][c]c1[C][C];121.1013:[C]1[C]C([C])([C]([C])[C]1[C])[c];123.1178:[C]1[C]C([C])([C]([C])[C]1[C])[c];125.0952:[C]1[C]C([C])([C]C1([C])[O])[c];128.0619:[c]1[c]c([C])[c][c]c1[C]([C])[C];129.0699:[c]1[c]c([C])[c][c]c1[C]([C])[C];131.0851:[c]1[c]c([C])[c][c]c1[C]([C])[C];133.1007:[c]1[c]c([C])[c][c]c1[C]([C])[C];135.08:[c]1[c]c([C])[c]c(c1[C][C])[O];136.1213:[C]1[C]C([C])([C]([C])[C]1[C])[c][c];137.0939:[C]1[C]C([C])([C]C1([C])[O])[c][c];142.0756:[c]1[c]c([C])[c][c]c1[C]([C])[C][C];143.0852:[c]1[c]c([C])[c][c]c1[C]([C])[C][C];144.0913:[c]1[c]c([C])[c][c]c1[C]([C])[C][C];145.1008:[c]1[c]c([C])[c][c]c1[C]([C])[C][C];147.1185:[c]1[c]c([C])[c][c]c1[C]([C])[C][C];157.1013:[c]1[c]c([C])[c][c]c1C([C])([C])[C][C];158.107:[c]1[c]c([C])[c][c]c1C([C])([C])[C][C];159.1169:[c]1[c]c([C])[c][c]c1C([C])([C])[C][C];160.1199:[c]1[c]c([C])[c][c]c1C([C])([C])[C][C];161.0953:[c]1[c]c([C])[c]c(c1[C]([C])[C][C])[O];171.1167:[c]1[c]c([C])[c][c]c1C([C])([C][C])[C][C];173.1335:[c]1[c]c([C])[c][c]c1C([C])([C][C])[C][C];174.1391:[c]1[c]c([C])[c][c]c1C([C])([C][C])[C][C];175.1121:[c]1[c]c([C])[c]c(c1C([C])([C])[C][C])[O];175.1487:[c]1[c]c([C])[c][c]c1C([C])([C][C])[C][C];177.1282:[c]1[c]c([C])[c]c(c1C([C])([C])[C][C])[O];193.1595:[c]([c][c][C])[c]C1([C])[C][C]C([C])([C]1[C])[O];199.1477:[c]1[c]c([C])[c][c]c1C2([C])[C][C][C]([C])[C]2[C];200.1528:[c]1[c]c([C])[c][c]c1C2([C])[C][C][C]([C])[C]2[C];201.1633:[c]1[c]c([C])[c][c]c1C2([C])[C][C][C]([C])[C]2[C];217.1594:[c]1[c]c([C])[c][c]c1C2([C])[C][C]C([C])([C]2[C])[O] 234.161979944 CNP0327767 C15H22O2 43.0179:[C2H4O-H]+;59.0481:[C3H6O]+H+;79.055:[C6H6]+H+;81.0702:[C6H10-H]+;91.0546:[C7H5+H]+H+;92.0576:[C7H5+2H]+H+;93.0707:[C7H9]+;95.0492:[C6H4O+2H]+H+;95.0865:[C7H11]+;97.1022:[C7H11+H]+H+;103.0562:[C8H9-2H]+;105.0445:[C7H7O-2H]+;105.0697:[C8H9]+;106.0406:[C7H7O-H]+;107.0859:[C8H13-2H]+;111.0827:[C7H12O-H]+;115.054:[C9H8-H]+;117.0696:[C9H8]+H+;119.0852:[C9H8+2H]+H+;121.1013:[C9H13]+;123.1178:[C9H13+H]+H+;125.0952:[C8H12O]+H+;128.0619:[C10H10-2H]+;129.0699:[C10H10-H]+;131.0851:[C10H10]+H+;133.1007:[C10H10+2H]+H+;135.08:[C9H10O]+H+;136.1213:[C10H14+H]+H+;137.0939:[C9H13O]+;142.0756:[C11H12-2H]+;143.0852:[C11H12-H]+;144.0913:[C11H12]+;145.1008:[C11H12]+H+;147.1185:[C11H12+2H]+H+;157.1013:[C12H14-H]+;158.107:[C12H14]+;159.1169:[C12H14]+H+;160.1199:[C12H14+H]+H+;161.0953:[C11H14O-H]+;171.1167:[C13H16-H]+;173.1335:[C13H16]+H+;174.1391:[C13H16+H]+H+;175.1121:[C12H16O-H]+;175.1487:[C13H16+2H]+H+;177.1282:[C12H16O]+H+;193.1595:[C13H20O]+H+;199.1477:[C15H18]+H+;200.1528:[C15H18+H]+H+;201.1633:[C15H18+2H]+H+;217.1594:[C15H20O]+H+ UHFFFAOYSA NUPFSZAGQWNRSQ 665.1011574196922 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;103.0562_34.6;105.0445_28.6;105.0697_93.2;106.0406_27.3;107.0859_233.1;111.0827_32.6;115.054_79.9;117.0696_86.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;128.0619_51.3;129.0699_133.2;131.0851_93.2;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;142.0756_47.3;143.0852_38.0;144.0913_39.3;145.1008_36.6;147.1185_44.0;157.1013_239.8;158.107_39.3;159.1169_999.0;160.1199_159.8;161.0953_32.6;171.1167_42.0;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 50 63 722 722_CNP0327767 0.9671021049796245 0.9024230467174584 InChI=1S/C15H22O2/c1-9-4-5-13-11(3)15(17)7-12(6-14(9)13)10(2)8-16/h4,12-17H,2-3,5-8H2,1H3 796.0;448.0;796.0;696.0;1044.0;1044.0;796.0;1056.0;696.0;1244.0;796.0;696.0;1144.0;1156.0;796.0;696.0;1144.0;1144.0;1156.0;1044.0;796.0;1244.0;696.0;1256.0;1156.0;1044.0;908.0;808.0;708.0;708.0;796.0;1056.0;1044.0;1044.0;1044.0;1144.0;348.0;1508.0;720.0;820.0;920.0;360.0 2 43.0179:[C]([C])[O];59.0481:[C](=[C])[C][O];79.055:[C]1[C]=C([C])[C][C]1;81.0702:[C]1[C]=C([C])[C][C]1;91.0546:[C]1[C]=[C][C][C]1[C]=[C];92.0576:[C]1[C]=[C][C][C]1[C]=[C];93.0707:[C]1[C]=C([C])[C]([C])[C]1;95.0492:C(=[C])([C])[C][C][C][O];95.0865:[C]1[C]=C([C])[C]([C])[C]1;103.0562:[C]1[C]=[C][C]([C])[C]1[C]=[C];105.0697:[C]1[C]=C([C])[C][C]1[C]=[C];107.0859:[C]1[C]=C([C])[C][C]1[C]=[C];111.0827:[C](=[C])[C][C][C]([C]=[C])[O];117.0696:[C]1[C]=C([C])[C][C]1C(=[C])[C];119.0852:[C]1[C]=C([C])[C]([C])[C]1[C]=[C];121.1013:[C]1[C]=C([C])[C]([C])[C]1[C]=[C];123.1178:[C]1[C]=C([C])[C]([C][C][C])[C]1;125.0952:[C](=[C])[C]([C])[C][C]([C]=[C])[O];131.0851:[C]1[C]=C([C])[C]([C])[C]1C(=[C])[C];133.1007:[C]1[C]=C([C])[C]([C][C][C]=[C])[C]1;135.08:[C]1[C]=C([C])[C][C]1C(=[C])[C][O];136.1213:[C]1[C]=C([C])[C]([C][C][C]=[C])[C]1;137.0939:[C]1[C]=C([C])[C][C]1C(=[C])[C][O];144.0913:[C]1[C]=C([C])[C]([C])[C]1C(=[C])[C][C];145.1008:[C]1[C]=C([C])[C]([C])[C]1C(=[C])[C][C];147.1185:[C]1[C]=C([C])[C]([C][C]([C])[C]=[C])[C]1;157.1013:[C]1[C]=C([C])[C]2[C][C][C][C]C(=[C])[C]12;158.107:[C]1[C]=C([C])[C]2[C][C][C][C]C(=[C])[C]12;159.1169:[C]1[C]=C([C])[C]2[C][C][C][C]C(=[C])[C]12;160.1199:[C]1[C]=C([C])[C]2[C][C][C][C]C(=[C])[C]12;161.0953:[C]1[C]=[C][C]2[C][C][C][C](C(=[C])[C]12)[O];171.1167:[C]1[C]=C([C])[C]([C][C]C(=[C])[C])[C]1[C]=[C];173.1335:[C]1[C]=C([C])[C]([C][C]([C])[C]=[C])[C]1[C]=[C];174.1391:[C]1[C]=C([C])[C]([C][C]([C])[C]=[C])[C]1[C]=[C];175.1121:[C]1[C]=[C][C]([C][C]C(=[C])[C][O])[C]1[C]=[C];175.1487:[C]1[C]=C([C])[C]([C][C]([C])[C]=[C])[C]1[C]=[C];177.1282:[C]1[C]=C([C])[C]2[C][C][C][C](C(=[C])[C]12)[O];193.1595:[C]1[C]=C([C])[C]([C][C]([C])[C][C][O])[C]1[C]=[C];199.1477:[C]1[C]=C([C])[C]2[C][C]([C][C]C(=[C])[C]12)C(=[C])[C];200.1528:[C]1[C]=C([C])[C]2[C][C]([C][C]C(=[C])[C]12)C(=[C])[C];201.1633:[C]1[C]=C([C])[C]2[C][C]([C][C]C(=[C])[C]12)C(=[C])[C];217.1594:[C]1[C]=C([C])[C]2[C][C]([C][C](C(=[C])[C]12)[O])C(=[C])[C] 234.161979944 CNP0263143 C15H22O2 43.0179:[C2H4O-H]+;59.0481:[C3H5O+H]+H+;79.055:[C6H8-H]+;81.0702:[C6H8]+H+;91.0546:[C7H7]+;92.0576:[C7H7]+H+;93.0707:[C7H10-H]+;95.0492:[C6H7O]+;95.0865:[C7H10]+H+;103.0562:[C8H9-2H]+;105.0697:[C8H10-H]+;107.0859:[C8H10]+H+;111.0827:[C7H9O+H]+H+;117.0696:[C9H10-H]+;119.0852:[C9H12-H]+;121.1013:[C9H12]+H+;123.1178:[C9H13+H]+H+;125.0952:[C8H11O+H]+H+;131.0851:[C10H12-H]+;133.1007:[C10H13]+;135.08:[C9H12O-H]+;136.1213:[C10H13+2H]+H+;137.0939:[C9H12O]+H+;144.0913:[C11H14-2H]+;145.1008:[C11H14-H]+;147.1185:[C11H15]+;157.1013:[C12H15-2H]+;158.107:[C12H15-H]+;159.1169:[C12H15]+;160.1199:[C12H15]+H+;161.0953:[C11H14O-H]+;171.1167:[C13H15]+;173.1335:[C13H17]+;174.1391:[C13H17]+H+;175.1121:[C12H15O]+;175.1487:[C13H17+H]+H+;177.1282:[C12H17O]+;193.1595:[C13H18O+2H]+H+;199.1477:[C15H18]+H+;200.1528:[C15H18+H]+H+;201.1633:[C15H18+2H]+H+;217.1594:[C15H20O]+H+ UHFFFAOYSA YTKQMOYTLFQVRL 661.525735052547 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;103.0562_34.6;105.0697_93.2;107.0859_233.1;111.0827_32.6;117.0696_86.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;131.0851_93.2;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;144.0913_39.3;145.1008_36.6;147.1185_44.0;157.1013_239.8;158.107_39.3;159.1169_999.0;160.1199_159.8;161.0953_32.6;171.1167_42.0;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 42 63 722 722_CNP0263143 0.9521071625943479 0.9011213472083568 InChI=1S/C15H22O2/c1-11-5-6-13(17)12(9-11)15(3)8-4-7-14(15,2)10-16/h5-6,9,16-17H,4,7-8,10H2,1-3H3 1044.0;696.0;1572.0;1156.0;808.0;908.0;1920.0;896.0;796.0;696.0;2120.0;2120.0;1772.0;448.0;908.0;796.0;1156.0;1056.0;1256.0;1572.0;1684.0;1572.0;1256.0;1156.0;1056.0;1256.0;696.0;1684.0;1572.0;1256.0;1156.0;1056.0;1056.0;1256.0;1156.0;1056.0;1056.0;1156.0;796.0;1772.0;1572.0;1572.0;796.0;1584.0;696.0;1224.0;720.0;820.0;920.0;360.0 2 43.0179:[C][C][O];59.0481:[C]([C])[C][O];79.055:[c][c]c([C])[c][c];81.0702:[C]([C][C])[C]([C])[C];91.0546:[c]1[c]c([C])[c][c][c]1;92.0576:[c]1[c]c([C])[c][c][c]1;93.0707:c([C])([c])[c][c][C][C];95.0492:[c]1[c][c][c][c]c1[O];95.0865:[C]1[C][C][C]([C])[C]1[C];97.1022:[C]1[C][C][C]([C])[C]1[C];103.0562:[c][c]c([C])[c][c][C][C];105.0445:[c]([c])c(c([c])[C][C])[O];105.0697:[C]1[C][C]C([C])([c])[C]1[C];106.0406:[c]1[c]c([C])[c][c]c1[O];107.0859:[C]1[C][C][C]([C])C1([C])[C];111.0827:[C]1[C][C][C]([C])[C]1[C][O];115.054:[c]1[c]c([C])[c]c([c]1)[C][C];117.0696:[c]1[c]c([C])[c]c([c]1)[C][C];119.0852:[c]1[c]c([C])[c]c([c]1)[C][C];121.1013:[C]1[C][C]C([C])([c][c])[C]1[C];123.1178:[C]1[C][C]C([C])([c])C1([C])[C];125.0952:[C]1[C][C]C([C])([c])[C]1[C][O];128.0619:[c]1[c]c([C])[c]c([c]1)[C]([C])[C];129.0699:[c]1[c]c([C])[c]c([c]1)[C]([C])[C];131.0851:[c]1[c]c([C])[c]c([c]1)[C]([C])[C];133.1007:[c]1[c]c([C])[c]c([c]1)[C]([C])[C];135.08:[c]1[c]c([C])[c]c(c1[O])[C][C];136.1213:[C]1[C][C]C([C])([c][c])C1([C])[C];137.0939:[C]1[C][C]C([C])([c][c])[C]1[C][O];142.0756:[c]1[c]c([C])[c]c([c]1)[C]([C])[C][C];143.0852:[c]1[c]c([C])[c]c([c]1)[C]([C])[C][C];144.0913:[c]1[c]c([C])[c]c([c]1)[C]([C])[C][C];145.1008:[c]1[c]c([C])[c]c([c]1)[C]([C])[C][C];147.1185:[c]1[c]c([C])[c]c([c]1)[C]([C])[C][C];157.1013:[c]1[c]c([C])[c]c([c]1)[C]([C])[C][C][C];158.107:[c]1[c]c([C])[c]c([c]1)[C]([C])[C][C][C];159.1169:[c]1[c]c([C])[c]c([c]1)[C]([C])[C][C][C];160.1199:[c]1[c]c([C])[c]c([c]1)[C]([C])[C][C][C];161.0953:[c]1[c]c([C])[c]c(c1[O])[C]([C])[C][C];171.1167:[c][c]c([C])[c][c]C1([C])[C][C][C][C]1[C];173.1335:[c][c]c([C])[c][c]C1([C])[C][C][C][C]1[C];174.1391:[c][c]c([C])[c][c]C1([C])[C][C][C][C]1[C];175.1121:[c]1[c]c([C])[c]c(c1[O])[C]([C])[C][C][C];175.1487:[C]1[C][C]C([C])([c][c]c([C])[c])C1([C])[C];177.1282:[c]1[c]c([C])[c]c(c1[O])[C]([C])[C][C][C];193.1595:[C]1[C][C]C([C])([c][c]c([C])[c])C1([C])[C][O];199.1477:[c]1[c]c([C])[c]c([c]1)C2([C])[C][C][C]C2([C])[C];200.1528:[c]1[c]c([C])[c]c([c]1)C2([C])[C][C][C]C2([C])[C];201.1633:[c]1[c]c([C])[c]c([c]1)C2([C])[C][C][C]C2([C])[C];217.1594:[c]1[c]c([C])[c]c(c1[O])C2([C])[C][C][C]C2([C])[C] 234.161979944 CNP0419367 C15H22O2 43.0179:[C2H3O]+;59.0481:[C3H6O]+H+;79.055:[C6H6]+H+;81.0702:[C6H10-H]+;91.0546:[C7H5+H]+H+;92.0576:[C7H5+2H]+H+;93.0707:[C7H8]+H+;95.0492:[C6H4O+2H]+H+;95.0865:[C7H12-H]+;97.1022:[C7H12]+H+;103.0562:[C8H9-2H]+;105.0445:[C7H7O-2H]+;105.0697:[C8H11-2H]+;106.0406:[C7H7O-H]+;107.0859:[C8H13-2H]+;111.0827:[C7H12O-H]+;115.054:[C9H8-H]+;117.0696:[C9H8]+H+;119.0852:[C9H8+2H]+H+;121.1013:[C9H12]+H+;123.1178:[C9H13+H]+H+;125.0952:[C8H12O]+H+;128.0619:[C10H10-2H]+;129.0699:[C10H10-H]+;131.0851:[C10H10]+H+;133.1007:[C10H10+2H]+H+;135.08:[C9H10O]+H+;136.1213:[C10H14+H]+H+;137.0939:[C9H13O]+;142.0756:[C11H12-2H]+;143.0852:[C11H12-H]+;144.0913:[C11H12]+;145.1008:[C11H12]+H+;147.1185:[C11H12+2H]+H+;157.1013:[C12H14-H]+;158.107:[C12H14]+;159.1169:[C12H14]+H+;160.1199:[C12H14+H]+H+;161.0953:[C11H14O-H]+;171.1167:[C13H17-2H]+;173.1335:[C13H17]+;174.1391:[C13H17]+H+;175.1121:[C12H16O-H]+;175.1487:[C13H18]+H+;177.1282:[C12H16O]+H+;193.1595:[C13H20O]+H+;199.1477:[C15H18]+H+;200.1528:[C15H18+H]+H+;201.1633:[C15H18+2H]+H+;217.1594:[C15H20O]+H+ UHFFFAOYSA AOYZAQMDZPHFIS 660.5715177065825 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;103.0562_34.6;105.0445_28.6;105.0697_93.2;106.0406_27.3;107.0859_233.1;111.0827_32.6;115.054_79.9;117.0696_86.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;128.0619_51.3;129.0699_133.2;131.0851_93.2;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;142.0756_47.3;143.0852_38.0;144.0913_39.3;145.1008_36.6;147.1185_44.0;157.1013_239.8;158.107_39.3;159.1169_999.0;160.1199_159.8;161.0953_32.6;171.1167_42.0;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 50 63 722 722_CNP0419367 0.9650648320391332 0.8968074866667364 InChI=1S/C15H22O2/c1-2-3-12-15(17)13-10-8-6-4-5-7-9-11-14-16/h1,10,13,15-17H,4-9,11,14H2 960.0;348.0;796.0;696.0;796.0;696.0;808.0;348.0;348.0;796.0;708.0;808.0;796.0;796.0;808.0;708.0;808.0;448.0;708.0;696.0;908.0;808.0;708.0;708.0;808.0;908.0;708.0;708.0;808.0;908.0;348.0;708.0;808.0;908.0;348.0;448.0;808.0;720.0;820.0;920.0;360.0 2 43.0179:[C]([C])[O];59.0481:[C]([C])[C][O];81.0702:[C][C][C][C][C]=[C];95.0492:[C]([C])=[C][C](C#[C])[O];95.0865:[C]([C][C][C][C]=[C])[C];97.1022:[C]([C][C][C][C]=[C])[C];103.0562:C(#[C])C#C[C][C]=[C][C];105.0445:C(#[C])C#C[C]([C]=[C])[O];106.0406:C(#[C])C#C[C]([C]=[C])[O];111.0827:[C][C][C][C][C]=[C][C][O];115.054:C(#[C])C#C[C][C]=[C][C][C];117.0696:C(#[C])C#C[C][C]=[C][C][C];123.1178:[C]([C][C][C][C]=[C])[C][C][C];125.0952:[C]([C][C][C][C]=[C][C][O])[C];128.0619:C(#[C])C#C[C][C]=[C][C][C][C];129.0699:C(#[C])C#C[C][C]=[C][C][C][C];131.0851:C(#[C])C#C[C][C]=[C][C][C][C];135.08:C(#[C])C#C[C]([C]=[C][C][C])[O];136.1213:[C]([C][C][C][C]=[C])[C][C][C][C];137.0939:[C][C][C][C][C]=[C][C](C#[C])[O];141.0694:C(#[C])C#C[C][C]=[C][C][C][C][C];142.0756:C(#[C])C#C[C][C]=[C][C][C][C][C];143.0852:C(#[C])C#C[C][C]=[C][C][C][C][C];144.0913:C(#[C])C#C[C][C]=[C][C][C][C][C];145.1008:C(#[C])C#C[C][C]=[C][C][C][C][C];155.0855:C(#[C])C#C[C][C]=[C][C][C][C][C][C];157.1013:C(#[C])C#C[C][C]=[C][C][C][C][C][C];158.107:C(#[C])C#C[C][C]=[C][C][C][C][C][C];159.1169:C(#[C])C#C[C][C]=[C][C][C][C][C][C];160.1199:C(#[C])C#C[C][C]=[C][C][C][C][C][C];161.0953:C(#[C])C#C[C]([C]=[C][C][C][C][C])[O];171.1167:C(#[C])C#C[C][C]=[C][C][C][C][C][C][C];173.1335:C(#[C])C#C[C][C]=[C][C][C][C][C][C][C];174.1391:C(#[C])C#C[C][C]=[C][C][C][C][C][C][C];175.1121:C(#[C])C#C[C]([C]=[C][C][C][C][C][C])[O];177.1282:C(#[C])C#C[C]([C]=[C][C][C][C][C][C])[O];193.1595:[C]([C][C][C][C]=[C][C](C#[C])[O])[C][C][C][C];199.1477:C(#[C])C#C[C][C]=[C][C][C][C][C][C][C][C][C];200.1528:C(#[C])C#C[C][C]=[C][C][C][C][C][C][C][C][C];201.1633:C(#[C])C#C[C][C]=[C][C][C][C][C][C][C][C][C];217.1594:C(#[C])C#C[C]([C]=[C][C][C][C][C][C][C][C][C])[O] 234.161979944 CNP0003065 C15H22O2 43.0179:[C2H3O]+;59.0481:[C3H7O]+;81.0702:[C6H10-H]+;95.0492:[C6H6O]+H+;95.0865:[C7H12-H]+;97.1022:[C7H12]+H+;103.0562:[C8H5+H]+H+;105.0445:[C7H5O]+;106.0406:[C7H5O]+H+;111.0827:[C7H12O-H]+;115.054:[C9H7]+;117.0696:[C9H7+H]+H+;123.1178:[C9H16-H]+;125.0952:[C8H14O-H]+;128.0619:[C10H9-H]+;129.0699:[C10H9]+;131.0851:[C10H9+H]+H+;135.08:[C9H9O+H]+H+;136.1213:[C10H16]+;137.0939:[C9H12O]+H+;141.0694:[C11H11-2H]+;142.0756:[C11H11-H]+;143.0852:[C11H11]+;144.0913:[C11H11]+H+;145.1008:[C11H11+H]+H+;155.0855:[C12H13-2H]+;157.1013:[C12H13]+;158.107:[C12H13]+H+;159.1169:[C12H13+H]+H+;160.1199:[C12H13+2H]+H+;161.0953:[C11H13O]+;171.1167:[C13H15]+;173.1335:[C13H15+H]+H+;174.1391:[C13H15+2H]+H+;175.1121:[C12H15O]+;177.1282:[C12H15O+H]+H+;193.1595:[C13H19O+H]+H+;199.1477:[C15H18]+H+;200.1528:[C15H18+H]+H+;201.1633:[C15H18+2H]+H+;217.1594:[C15H20O]+H+ UHFFFAOYSA KIIGQXVIHZSFAX 657.4092206264158 43.0179_37.3;59.0481_32.0;81.0702_35.3;95.0492_49.3;95.0865_86.6;97.1022_46.6;103.0562_34.6;105.0445_28.6;106.0406_27.3;111.0827_32.6;115.054_79.9;117.0696_86.6;123.1178_86.6;125.0952_73.3;128.0619_51.3;129.0699_133.2;131.0851_93.2;135.08_34.6;136.1213_32.0;137.0939_28.6;141.0694_53.9;142.0756_47.3;143.0852_38.0;144.0913_39.3;145.1008_36.6;155.0855_28.0;157.1013_239.8;158.107_39.3;159.1169_999.0;160.1199_159.8;161.0953_32.6;171.1167_42.0;173.1335_38.6;174.1391_57.9;175.1121_36.0;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 41 63 722 722_CNP0003065 0.9503219333255143 0.892648667793972 InChI=1S/C15H22O2/c1-9(2)11-6-5-10(3)12-7-8-15(4,17)14(16)13(11)12/h5-6,9,14,16-17H,7-8H2,1-4H3 796.0;696.0;1572.0;1224.0;1144.0;1244.0;1572.0;2020.0;1672.0;1044.0;1144.0;1784.0;1324.0;1784.0;1244.0;1044.0;1144.0;1572.0;2120.0;2020.0;1244.0;796.0;696.0;1144.0;1672.0;1684.0;1256.0;1156.0;1056.0;1056.0;796.0;696.0;1256.0;1056.0;1056.0;796.0;696.0;796.0;1056.0;1156.0;1256.0;796.0;696.0;1572.0;720.0;820.0;920.0;360.0 2 43.0179:[C]([C])[O];59.0481:[C]([C])([C])[O];79.055:[c][c]c([C])[c][C];81.0702:[c]([c])[c][C]([C])[C];91.0546:[c]1[c]c([C])[c][c][c]1;92.0576:[c]1[c]c([C])[c][c][c]1;93.0707:[c]([c][c][C])[c][C][C];95.0492:[C]([C][c][c])[C]([C])[O];95.0865:[c]([c][c][C])[c][C][C];103.0562:[c]1[c]c([C])c([C])[c][c]1;105.0697:[c]1[c]c([C])c([C])[c][c]1;106.0406:[C]1[C][c][c][C]C1([C])[O];107.0859:[c]([c][c][C])[c][C]([C])[C];111.0827:[C]1[C][c][c][C]C1([C])[O];115.054:[c]1[c]c([C])[c][c]c1[C][C];117.0696:[c]1[c]c([C])[c][c]c1[C][C];119.0852:[c]1[c]c([C])[c][c]c1[C][C];121.1013:[c]([c][c][C])c([C]([C])[C])[c];123.1178:[C][C][c][c]c([c])[C]([C])[C];125.0952:[C]([C]c([c][C])[c])[C]([C])[O];129.0699:[c]1[c]c([C])c([C])[c]c1[C][C];131.0851:[c]1[c]c([C])[c][c]c1[C]([C])[C];133.1007:[c]1[c]c([C])[c][c]c1[C]([C])[C];135.08:[c]1[c]c([C])c([C])c([c]1)[C][O];136.1213:[c]([c]c([C])[c][C])[c][C]([C])[C];137.0939:[C]1[C]c([c][C])[c][C]C1([C])[O];141.0694:[c]1[c]c([C])[c]c(c1[C]([C])[C])[C];142.0756:[c]1[c]c([C])[c]c(c1[C]([C])[C])[C];143.0852:[c]1[c]c([C])[c]c(c1[C]([C])[C])[C];144.0913:[c]1[c]c([C])[c]c(c1[C]([C])[C])[C];145.1008:[c]1[c]c([C])c([C])[c]c1[C]([C])[C];147.1185:[c]1[c]c([C])c([C])[c]c1[C]([C])[C];155.0855:[c]1[c]c([C])c([C])c(c1[C]([C])[C])[C];157.1013:[c]1[c]c([C])c([C])c(c1[C]([C])[C])[C];158.107:[c]1[c]c([C])c([C])c(c1[C]([C])[C])[C];159.1169:[c]1[c]c([C])c([C][C])[c]c1[C]([C])[C];160.1199:[c]1[c]c([C])c([C][C])[c]c1[C]([C])[C];161.0953:[c]1[c]c([C])[c]c(c1[C]([C])[C])[C][O];171.1167:[c]1[c]c([C])c([C][C])c(c1[C]([C])[C])[C];173.1335:[c]1[c]c([C])c([C][C])c(c1[C]([C])[C])[C];174.1391:[c]1[c]c([C])c([C][C])c(c1[C]([C])[C])[C];175.1121:[c]1[c]c([C])c([C])c(c1[C]([C])[C])[C][O];177.1282:[c]1[c]c([C])c([C])c(c1[C]([C])[C])[C][O];193.1595:[c]([c]c([C])[c][C][C][C]([C])[O])[c][C]([C])[C];199.1477:[c]1[c]c([C])c2[C][C][C]([C])[C]c2c1[C]([C])[C];200.1528:[c]1[c]c([C])c2[C][C][C]([C])[C]c2c1[C]([C])[C];201.1633:[c]1[c]c([C])c2[C][C][C]([C])[C]c2c1[C]([C])[C];217.1594:[c]1[c]c([C])c2[C][C]C([C])([C]c2c1[C]([C])[C])[O] 234.161979944 CNP0209126 C15H22O2 43.0179:[C2H4O-H]+;59.0481:[C3H6O]+H+;79.055:[C6H7]+;81.0702:[C6H9]+;91.0546:[C7H5+H]+H+;92.0576:[C7H5+2H]+H+;93.0707:[C7H9]+;95.0492:[C6H8O-H]+;95.0865:[C7H9+H]+H+;103.0562:[C8H7]+;105.0697:[C8H7+H]+H+;106.0406:[C7H8O-2H]+;107.0859:[C8H12-H]+;111.0827:[C7H8O+2H]+H+;115.054:[C9H9-2H]+;117.0696:[C9H9]+;119.0852:[C9H9+H]+H+;121.1013:[C9H12]+H+;123.1178:[C9H12+2H]+H+;125.0952:[C8H11O+H]+H+;129.0699:[C10H11-2H]+;131.0851:[C10H12-H]+;133.1007:[C10H12]+H+;135.08:[C9H9O+H]+H+;136.1213:[C10H14+H]+H+;137.0939:[C9H11O+H]+H+;141.0694:[C11H11-2H]+;142.0756:[C11H11-H]+;143.0852:[C11H11]+;144.0913:[C11H11]+H+;145.1008:[C11H14-H]+;147.1185:[C11H14]+H+;155.0855:[C12H13-2H]+;157.1013:[C12H13]+;158.107:[C12H13]+H+;159.1169:[C12H16-H]+;160.1199:[C12H16]+;161.0953:[C11H14O-H]+;171.1167:[C13H15]+;173.1335:[C13H15+H]+H+;174.1391:[C13H15+2H]+H+;175.1121:[C12H16O-H]+;177.1282:[C12H16O]+H+;193.1595:[C13H20O]+H+;199.1477:[C15H18]+H+;200.1528:[C15H18+H]+H+;201.1633:[C15H18+2H]+H+;217.1594:[C15H20O]+H+ UHFFFAOYSA CODNRFYJXVEFBP 654.36057761828 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;103.0562_34.6;105.0697_93.2;106.0406_27.3;107.0859_233.1;111.0827_32.6;115.054_79.9;117.0696_86.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;129.0699_133.2;131.0851_93.2;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;141.0694_53.9;142.0756_47.3;143.0852_38.0;144.0913_39.3;145.1008_36.6;147.1185_44.0;155.0855_28.0;157.1013_239.8;158.107_39.3;159.1169_999.0;160.1199_159.8;161.0953_32.6;171.1167_42.0;173.1335_38.6;174.1391_57.9;175.1121_36.0;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 48 63 722 722_CNP0209126 0.9529378067574419 0.8817519208441847 InChI=1S/C15H22O2/c1-10(2)12-7-8-15(4,17-16)14-6-5-11(3)9-13(12)14/h5-6,9-10,12,16H,7-8H2,1-4H3 842.0;1042.0;1572.0;1672.0;696.0;796.0;1572.0;1672.0;1044.0;1144.0;1920.0;1244.0;1044.0;1144.0;1572.0;1572.0;942.0;1244.0;1044.0;1144.0;1042.0;1572.0;1244.0;1144.0;796.0;696.0;808.0;708.0;708.0;696.0;842.0;1256.0;796.0;696.0;594.0;696.0;1370.0;1570.0;460.0;360.0;146.0 2 43.0179:[C]([C])[O];59.0481:[C]([C])([C])[O];79.055:[c]([c]c([C])[c])[c];81.0702:[C]([C])([C])[C]([C])[c];91.0546:[c]1[c]c([C])[c][c][c]1;92.0576:[c]1[c]c([C])[c][c][c]1;95.0865:[C]([C])([C])[C]([C])[c][c];97.1022:[C]([C])([C])[C]([C])[c][c];103.0562:[c]1[c]c([C])[c]c([C])[c]1;105.0697:[c]1[c]c([C])[c]c([C])[c]1;107.0859:[C]([C])([C])[C]c([c])[c][c];115.054:[c]1[c]c([C])[c]c([C][C])[c]1;117.0696:[c]1[c]c([C])[c]c([C][C])[c]1;119.0852:[c]1[c]c([C])[c]c([C][C])[c]1;121.1013:[C]([C])([C])[C][c][c]c([C])[c];123.1178:[C]([C])([C])[C]([C])[c][c][c][C];125.0952:[C]([C][C][C]([C])[C])[C]([C])[O];129.0699:[c]1[c]c([C])[c]c([C][C][C])[c]1;131.0851:[c]1[c]c([C])[c]c([C][C][C])[c]1;133.1007:[c]1[c]c([C])[c]c([C][C][C])[c]1;135.08:[c]1[c]c([C])[c][c]c1[C]([C])[O];136.1213:[C]([C])([C])[C]([C])[c][c]c([C])[c];143.0852:[c]1[c]c([C])[c]c([C]([C])[C][C])[c]1;144.0913:[c]1[c]c([C])[c]c([C]([C])[C][C])[c]1;145.1008:[c]1[c]c([C])[c]c([C][C]([C])[C])[c]1;147.1185:[c]1[c]c([C])[c]c([C][C]([C])[C])[c]1;157.1013:[c]1[c]c([C])[c]c2[C][C][C][C]([C])c12;158.107:[c]1[c]c([C])[c]c2[C][C][C][C]([C])c12;159.1169:[c]1[c]c([C])[c]c2[C][C][C][C]([C])c12;160.1199:[c]1[c]c([C])[c]c([C]([C])[C]([C])[C])[c]1;161.0953:[c]1[c]c([C])[c][c]c1C([C])([C][C])[O];171.1167:[c]1[c]c([C])[c]c([C][C]([C])[C])c1[C][C];173.1335:[c]1[c]c([C])[c]c([C]([C][C])[C]([C])[C])[c]1;174.1391:[c]1[c]c([C])[c]c([C]([C][C])[C]([C])[C])[c]1;175.1121:[c]1[c]c([C])[c]c2[C][C][C]C([C])(c12)[O];175.1487:[c]1[c]c([C])[c]c([C]([C][C])[C]([C])[C])[c]1;177.1282:[C]1[C][C]([C]([C])[C])c([c])c([c])C1([C])[O];193.1595:[C]1[C][C]([C]([C])[C])c([c][c][C])[c]C1([C])[O];200.1528:[c]1[c]c([C])[c]c2[C]([C][C][C]([C])c12)[C]([C])[C];201.1633:[c]1[c]c([C])[c]c2[C]([C][C][C]([C])c12)[C]([C])[C];217.1594:[c]1[c]c([C])[c]c2[C]([C][C]C([C])(c12)[O])[C]([C])[C] 234.161979944 CNP0434027 C15H22O2 43.0179:[C2H2O]+H+;59.0481:[C3H4O+2H]+H+;79.055:[C6H6]+H+;81.0702:[C6H10-H]+;91.0546:[C7H6]+H+;92.0576:[C7H6+H]+H+;95.0865:[C7H11]+;97.1022:[C7H11+H]+H+;103.0562:[C8H7]+;105.0697:[C8H7+H]+H+;107.0859:[C8H10]+H+;115.054:[C9H9-2H]+;117.0696:[C9H9]+;119.0852:[C9H9+H]+H+;121.1013:[C9H13]+;123.1178:[C9H14]+H+;125.0952:[C8H14O-H]+;129.0699:[C10H11-2H]+;131.0851:[C10H11]+;133.1007:[C10H11+H]+H+;135.08:[C9H8O+2H]+H+;136.1213:[C10H15]+H+;143.0852:[C11H13-2H]+;144.0913:[C11H13-H]+;145.1008:[C11H14-H]+;147.1185:[C11H14]+H+;157.1013:[C12H14-H]+;158.107:[C12H14]+;159.1169:[C12H14]+H+;160.1199:[C12H16]+;161.0953:[C11H12O]+H+;171.1167:[C13H17-2H]+;173.1335:[C13H18-H]+;174.1391:[C13H18]+;175.1121:[C12H13O+H]+H+;175.1487:[C13H18]+H+;177.1282:[C12H16O]+H+;193.1595:[C13H18O+2H]+H+;200.1528:[C15H21-H]+;201.1633:[C15H21]+;217.1594:[C15H20O]+H+ UHFFFAOYSA SJCKNBQSKDKTTA 646.3726626798702 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;95.0865_86.6;97.1022_46.6;103.0562_34.6;105.0697_93.2;107.0859_233.1;115.054_79.9;117.0696_86.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;129.0699_133.2;131.0851_93.2;133.1007_126.5;135.08_34.6;136.1213_32.0;143.0852_38.0;144.0913_39.3;145.1008_36.6;147.1185_44.0;157.1013_239.8;158.107_39.3;159.1169_999.0;160.1199_159.8;161.0953_32.6;171.1167_42.0;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;200.1528_32.0;201.1633_30.0;217.1594_50.0 41 63 722 722_CNP0434027 0.946912855718712 0.8780587437551621 InChI=1S/C15H22O2/c1-10-6-12-7-15(3,9-17)8-14(12)11(2)13(10)4-5-16/h6,16-17H,4-5,7-9H2,1-3H3 1044.0;696.0;1572.0;1572.0;1572.0;1572.0;1572.0;1572.0;1672.0;1044.0;1144.0;1772.0;1584.0;1224.0;1244.0;1044.0;1144.0;1684.0;1224.0;1256.0;1156.0;1044.0;1144.0;1144.0;1224.0;1256.0;1156.0;1056.0;1044.0;1144.0;896.0;696.0;696.0;796.0;896.0;796.0;696.0;808.0;908.0;696.0;696.0;1772.0;720.0;820.0;920.0;360.0 2 43.0179:[C][C][O];59.0481:[C]([C])[C][O];79.055:[c]1[C][C]([C])[C][c]1;81.0702:[c]([C])c([C])[c][C];91.0546:c1([c])[C][C]([C])[C][c]1;92.0576:c1([c])[C][C]([C])[C][c]1;93.0707:c([C])([c])c([C])[c][C];95.0492:[c]1[C][C]([C][c]1)[C][O];95.0865:c([C])([c])c([C])[c][C];103.0562:c1([C])[c][c][c]c([C])[c]1;105.0697:c1([C])[c][c][c]c([C])[c]1;106.0406:c1([c])[C][C]([C][c]1)[C][O];107.0859:[C][C]c(c([C])[c])[c][C];111.0827:[C]([C]c([c][C])[c][C])[O];115.054:c1([C])[c][c][c]c([C])c1[C];117.0696:c1([C])[c][c][c]c([C])c1[C];119.0852:c1([C])[c][c][c]c([C])c1[C];121.1013:[c]([C])c1[C]C([C])([C][c]1)[C];125.0952:[C]([C]c(c([C])[c])[c][C])[O];128.0619:[C][C]c1c([C])[c][c][c]c1[C];129.0699:[C][C]c1c([C])[c][c][c]c1[C];131.0851:c1([C])[c][c]c([C])c([C])c1[C];133.1007:c1([C])[c][c]c([C])c([C])c1[C];135.08:[C]([C]c1[c][c][c][c]c1[C])[O];137.0939:[c]([C])c1[C]C([C])([C][c]1)[C][O];142.0756:[C][C]c1c([C])[c][c]c([C])c1[C];143.0852:[C][C]c1c([C])[c][c]c([C])c1[C];144.0913:[C][C]c1c([C])[c][c]c([C])c1[C];145.1008:c1([C])[c]c([C])c([C])c([C])c1[C];147.1185:c1([C])[c]c([C])c([C])c([C])c1[C];155.0855:c1([C])[c]c2[C][C]([C])[C]c2c([C])[c]1;157.1013:c1([C])[c]c2[C][C]([C])[C]c2c([C])[c]1;158.107:c1([C])[c]c2[C][C]([C])[C]c2c([C])[c]1;159.1169:c1([C])[c]c2[C][C]([C])[C]c2c([C])[c]1;160.1199:c1([C])[c]c2[C][C]([C])[C]c2c([C])[c]1;161.0953:[C]([C]c1c([C])[c][c]c([C])c1[C])[O];171.1167:c1([C])[c]c2[C][C]([C])[C]c2c([C])c1[C];173.1335:c1([C])[c]c2[C]C([C])([C]c2c([C])[c]1)[C];174.1391:c1([C])[c]c2[C]C([C])([C]c2c([C])[c]1)[C];175.1121:[c]1[c]c2[C]C([C])([C]c2c([C])[c]1)[C][O];177.1282:[C]([C]c1c([C])[c]c([C])c([C])c1[C])[O];193.1595:[c]([C])c([C])c([C])c1[C]C([C])([C][c]1)[C][O];199.1477:[C][C]c1c([C])[c]c2[C]C([C])([C]c2c1[C])[C];200.1528:[C][C]c1c([C])[c]c2[C]C([C])([C]c2c1[C])[C];201.1633:[C][C]c1c([C])[c]c2[C]C([C])([C]c2c1[C])[C];217.1594:[C][C]c1c([C])[c]c2[C]C([C])([C]c2c1[C])[C][O] 234.161979944 CNP0331325 C15H22O2 43.0179:[C2H3O]+;59.0481:[C3H6O]+H+;79.055:[C6H6]+H+;81.0702:[C6H8]+H+;91.0546:[C7H7]+;92.0576:[C7H7]+H+;93.0707:[C7H9]+;95.0492:[C6H7O]+;95.0865:[C7H9+H]+H+;103.0562:[C8H7]+;105.0697:[C8H7+H]+H+;106.0406:[C7H8O-2H]+;107.0859:[C8H10]+H+;111.0827:[C7H11O]+;115.054:[C9H9-2H]+;117.0696:[C9H9]+;119.0852:[C9H9+H]+H+;121.1013:[C9H11+H]+H+;125.0952:[C8H12O]+H+;128.0619:[C10H10-2H]+;129.0699:[C10H10-H]+;131.0851:[C10H11]+;133.1007:[C10H11+H]+H+;135.08:[C9H9O+H]+H+;137.0939:[C9H13O]+;142.0756:[C11H12-2H]+;143.0852:[C11H12-H]+;144.0913:[C11H12]+;145.1008:[C11H13]+;147.1185:[C11H13+H]+H+;155.0855:[C12H13-2H]+;157.1013:[C12H13]+;158.107:[C12H13]+H+;159.1169:[C12H13+H]+H+;160.1199:[C12H13+2H]+H+;161.0953:[C11H14O-H]+;171.1167:[C13H14]+H+;173.1335:[C13H15+H]+H+;174.1391:[C13H15+2H]+H+;175.1121:[C12H14O]+H+;177.1282:[C12H16O]+H+;193.1595:[C13H18O+2H]+H+;199.1477:[C15H18]+H+;200.1528:[C15H18+H]+H+;201.1633:[C15H18+2H]+H+;217.1594:[C15H20O]+H+ UHFFFAOYSA NEZGFHNMFLQZSV 643.6653607139223 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;103.0562_34.6;105.0697_93.2;106.0406_27.3;107.0859_233.1;111.0827_32.6;115.054_79.9;117.0696_86.6;119.0852_193.1;121.1013_46.0;125.0952_73.3;128.0619_51.3;129.0699_133.2;131.0851_93.2;133.1007_126.5;135.08_34.6;137.0939_28.6;142.0756_47.3;143.0852_38.0;144.0913_39.3;145.1008_36.6;147.1185_44.0;155.0855_28.0;157.1013_239.8;158.107_39.3;159.1169_999.0;160.1199_159.8;161.0953_32.6;171.1167_42.0;173.1335_38.6;174.1391_57.9;175.1121_36.0;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 46 63 722 722_CNP0331325 0.9460378453649029 0.8720814147273593 InChI=1S/C15H22O2/c1-11-5-6-14(4,17)12(2)15(11)9-7-13(3,16)8-10-15/h5,7,9,16-17H,2,6,8,10H2,1,3-4H3 796.0;696.0;1156.0;1056.0;1156.0;1056.0;1056.0;1044.0;1256.0;1156.0;1056.0;696.0;1156.0;1056.0;1256.0;1592.0;696.0;1520.0;1156.0;1056.0;796.0;1856.0;696.0;1256.0;1156.0;1056.0;1056.0;1056.0;1156.0;1056.0;1056.0;1156.0;796.0;1156.0;1056.0;1156.0;796.0;1256.0;696.0;1256.0;720.0;820.0;920.0;360.0 2 43.0179:[C]([C])[O];59.0481:[C]([C])([C])[O];79.055:[C]([C]=[C][C])[C][C];81.0702:[C]([C]=[C][C])[C][C];91.0546:[C]1=[C][C]([C])[C][C][C]1;92.0576:[C]1=[C][C]([C])[C][C][C]1;93.0707:[C]1=[C][C]([C])[C][C][C]1;95.0492:[C]1=[C][C]([C][C][C]1)[O];95.0865:[C]1=[C][C]([C])[C][C][C]1;105.0697:[C]([C]=[C][C])[C]([C])[C]=[C];107.0859:[C]([C]=[C][C])[C]([C])[C]=[C];111.0827:[C]1=[C]C([C])([C][C][C]1)[O];117.0696:[C]1=[C][C]([C])[C][C][C]1[C]=[C];119.0852:[C]1=[C][C]([C])[C][C][C]1[C]=[C];121.1013:[C]1=[C][C]([C])[C][C][C]1[C]=[C];123.1178:[C][C]=C([C])[C]([C]=[C])[C][C];125.0952:[C]([C]=[C][C])C([C])([C]=[C])[O];129.0699:[C]1[C]=C([C])[C]([C])C(=[C])[C]1[C];131.0851:[C]1=[C][C]([C])[C][C][C]1C([C])=[C];133.1007:[C]1=[C][C]([C])[C][C][C]1C([C])=[C];135.08:[C]1=[C]C([C])([C][C][C]1[C]=[C])[O];136.1213:[C][C]=C([C])C([C])([C][C])[C]=[C];137.0939:[C]1=[C]C([C])([C][C][C]1[C]=[C])[O];142.0756:[C]1[C]=C([C])[C]([C]=[C])C(=[C])[C]1[C];143.0852:[C]1[C]=C([C])[C]([C]=[C])C(=[C])[C]1[C];144.0913:[C]1[C]=C([C])[C]([C]=[C])C(=[C])[C]1[C];145.1008:[C]1[C]=C([C])[C]([C]=[C])C(=[C])[C]1[C];147.1185:[C]1[C]=C([C])[C]([C][C])C(=[C])[C]1[C];157.1013:[C]1=[C][C]([C])[C][C]C1(C([C])=[C])[C]=[C];158.107:[C]1=[C][C]([C])[C][C]C1(C([C])=[C])[C]=[C];159.1169:[C]1=[C][C]([C])[C][C]C1(C([C])=[C])[C]=[C];160.1199:[C]1=[C][C]([C])[C][C]C1(C([C])=[C])[C]=[C];161.0953:[C]1[C]=C([C])[C]([C]=[C])C(=[C])C1([C])[O];171.1167:[C]1[C]=C([C])C([C]=[C])([C][C])C(=[C])[C]1[C];173.1335:[C]1[C]=C([C])C([C]=[C])([C][C])C(=[C])[C]1[C];174.1391:[C]1[C]=C([C])C([C]=[C])([C][C])C(=[C])[C]1[C];175.1121:[C]1=[C]C([C])([C][C]C1(C([C])=[C])[C]=[C])[O];175.1487:[C]1[C]=C([C])C([C]=[C])([C][C])C(=[C])[C]1[C];177.1282:[C]1=[C]C([C])([C][C]C1(C([C])=[C])[C]=[C])[O];193.1595:[C]1[C]=C([C])[C]([C][C][C][C])C(=[C])C1([C])[O];199.1477:[C]1[C]=C([C])C2([C]=[C][C]([C])[C][C]2)C(=[C])[C]1[C];200.1528:[C]1[C]=C([C])C2([C]=[C][C]([C])[C][C]2)C(=[C])[C]1[C];201.1633:[C]1[C]=C([C])C2([C]=[C][C]([C])[C][C]2)C(=[C])[C]1[C];217.1594:[C]1[C]=C([C])C2([C]=[C][C]([C])[C][C]2)C(=[C])C1([C])[O] 234.161979944 CNP0116130 C15H22O2 43.0179:[C2H4O-H]+;59.0481:[C3H6O]+H+;79.055:[C6H8-H]+;81.0702:[C6H8]+H+;91.0546:[C7H8-H]+;92.0576:[C7H8]+;93.0707:[C7H8]+H+;95.0492:[C6H7O]+;95.0865:[C7H8+2H]+H+;105.0697:[C8H10-H]+;107.0859:[C8H10]+H+;111.0827:[C7H10O]+H+;117.0696:[C9H10-H]+;119.0852:[C9H10]+H+;121.1013:[C9H10+2H]+H+;123.1178:[C9H12+2H]+H+;125.0952:[C8H12O]+H+;129.0699:[C10H11-2H]+;131.0851:[C10H12-H]+;133.1007:[C10H12]+H+;135.08:[C9H12O-H]+;136.1213:[C10H13+2H]+H+;137.0939:[C9H12O]+H+;142.0756:[C11H12-2H]+;143.0852:[C11H12-H]+;144.0913:[C11H12]+;145.1008:[C11H12]+H+;147.1185:[C11H14]+H+;157.1013:[C12H14-H]+;158.107:[C12H14]+;159.1169:[C12H14]+H+;160.1199:[C12H14+H]+H+;161.0953:[C11H14O-H]+;171.1167:[C13H16-H]+;173.1335:[C13H16]+H+;174.1391:[C13H16+H]+H+;175.1121:[C12H16O-H]+;175.1487:[C13H16+2H]+H+;177.1282:[C12H16O]+H+;193.1595:[C13H18O+2H]+H+;199.1477:[C15H18]+H+;200.1528:[C15H18+H]+H+;201.1633:[C15H18+2H]+H+;217.1594:[C15H20O]+H+ UHFFFAOYSA LWILYKOQWHWUQO 639.2836497268733 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;105.0697_93.2;107.0859_233.1;111.0827_32.6;117.0696_86.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;129.0699_133.2;131.0851_93.2;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;142.0756_47.3;143.0852_38.0;144.0913_39.3;145.1008_36.6;147.1185_44.0;157.1013_239.8;158.107_39.3;159.1169_999.0;160.1199_159.8;161.0953_32.6;171.1167_42.0;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 44 63 722 722_CNP0116130 0.9377137451117309 0.8690161327654481 InChI=1S/C15H22O2/c1-2-3-4-5-9-12-14(15(16)17)13-10-7-6-8-11-13/h6-8,10-11,14H,2-5,9,12H2,1H3,(H,16,17) 448.0;796.0;896.0;696.0;796.0;896.0;696.0;796.0;1772.0;1572.0;896.0;696.0;796.0;1191.0;1572.0;908.0;896.0;796.0;696.0;796.0;896.0;796.0;696.0;696.0;808.0;896.0;696.0;696.0;808.0;796.0;1191.0;1784.0;1103.0;1103.0;1203.0;360.0 2 79.055:[c]1[c][c][c][c][c]1;91.0546:[c]1[c][c][c]c([c]1)[C];92.0576:[c]1[c][c][c]c([c]1)[C];103.0562:[c]1[c][c][c]c([c]1)[C][C];105.0697:[c]1[c][c][c]c([c]1)[C][C];115.054:[c]1[c][c][c]c([c]1)[C][C][C];117.0696:[c]1[c][c][c]c([c]1)[C][C][C];119.0852:[c]1[c][c][c]c([c]1)[C][C][C];121.1013:[C]([C])[C][C][C][C][C][C][c];123.1178:[C]([C])[C][C][C][C][C][C][c];129.0699:[c]1[c][c][c]c([c]1)[C][C][C][C];131.0851:[c]1[c][c][c]c([c]1)[C][C][C][C];133.1007:[c]1[c][c][c]c([c]1)[C][C][C][C];135.08:[c]1[c][c][c]c([c]1)[C]([C])[C][O];136.1213:[C]([C])[C][C][C][C][C][C][c][c];137.0939:[C]([C])[C][C][C][C][C][C][C]=O;143.0852:[C]([C])[C][C][C]c1[c][c][c][c][c]1;144.0913:[C]([C])[C][C][C]c1[c][c][c][c][c]1;145.1008:[C]([C])[C][C][C]c1[c][c][c][c][c]1;147.1185:[C]([C])[C][C][C]c1[c][c][c][c][c]1;157.1013:[C]([C])[C][C][C][C]c1[c][c][c][c][c]1;158.107:[C]([C])[C][C][C][C]c1[c][c][c][c][c]1;159.1169:[C]([C])[C][C][C][C]c1[c][c][c][c][c]1;160.1199:[C]([C])[C][C][C][C]c1[c][c][c][c][c]1;161.0953:[c]1[c][c][c]c([c]1)[C]([C][C][C])[C]=O;171.1167:[C]([C])[C][C][C][C][C]c1[c][c][c][c][c]1;173.1335:[C]([C])[C][C][C][C][C]c1[c][c][c][c][c]1;174.1391:[C]([C])[C][C][C][C][C]c1[c][c][c][c][c]1;175.1121:[C]([C])[C][C][C](c1[c][c][c][c][c]1)[C]=O;175.1487:[C]([C])[C][C][C][C][C]c1[c][c][c][c][c]1;177.1282:[C]([C])[C][C][C](c1[c][c][c][c][c]1)[C][O];193.1595:[C]([C])[C][C][C][C][C][C](c([c][c])[c])[C]=O;199.1477:[C]([C])[C][C][C][C][C][C](c1[c][c][c][c][c]1)[C];200.1528:[C]([C])[C][C][C][C][C][C](c1[c][c][c][c][c]1)[C];201.1633:[C]([C])[C][C][C][C][C][C](c1[c][c][c][c][c]1)[C];217.1594:[C]([C])[C][C][C][C][C][C](c1[c][c][c][c][c]1)[C]=O 234.161979944 CNP0086325 C15H22O2 79.055:[C6H5+H]+H+;91.0546:[C7H5+H]+H+;92.0576:[C7H5+2H]+H+;103.0562:[C8H7]+;105.0697:[C8H7+H]+H+;115.054:[C9H9-2H]+;117.0696:[C9H9]+;119.0852:[C9H9+H]+H+;121.1013:[C9H15-2H]+;123.1178:[C9H15]+;129.0699:[C10H11-2H]+;131.0851:[C10H11]+;133.1007:[C10H11+H]+H+;135.08:[C9H9O+H]+H+;136.1213:[C10H16]+;137.0939:[C9H15O-2H]+;143.0852:[C11H13-2H]+;144.0913:[C11H13-H]+;145.1008:[C11H13]+;147.1185:[C11H13+H]+H+;157.1013:[C12H15-2H]+;158.107:[C12H15-H]+;159.1169:[C12H15]+;160.1199:[C12H15]+H+;161.0953:[C11H11O+H]+H+;171.1167:[C13H17-2H]+;173.1335:[C13H17]+;174.1391:[C13H17]+H+;175.1121:[C12H13O+H]+H+;175.1487:[C13H17+H]+H+;177.1282:[C12H15O+H]+H+;193.1595:[C13H18O+2H]+H+;199.1477:[C15H19]+;200.1528:[C15H19]+H+;201.1633:[C15H19+H]+H+;217.1594:[C15H20O]+H+ UHFFFAOYSA COYMEIBAQDZJCT 637.0366294292727 79.055_58.6;91.0546_379.6;92.0576_36.0;103.0562_34.6;105.0697_93.2;115.054_79.9;117.0696_86.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;129.0699_133.2;131.0851_93.2;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;143.0852_38.0;144.0913_39.3;145.1008_36.6;147.1185_44.0;157.1013_239.8;158.107_39.3;159.1169_999.0;160.1199_159.8;161.0953_32.6;171.1167_42.0;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 36 63 722 722_CNP0086325 0.9398747570209337 0.865026748591283 InChI=1S/C15H22O2/c1-10-5-6-12-13(11(10)7-16)15(4,9-17)8-14(12,2)3/h5-6,16-17H,7-9H2,1-4H3 1044.0;696.0;1584.0;1144.0;1144.0;1244.0;1920.0;1324.0;1156.0;1056.0;1056.0;1044.0;1256.0;1044.0;1572.0;2020.0;1772.0;1572.0;1584.0;1784.0;1672.0;1244.0;1044.0;1144.0;1672.0;1784.0;1324.0;1256.0;1156.0;1056.0;1044.0;1144.0;1156.0;1056.0;1056.0;1156.0;796.0;696.0;896.0;1584.0;796.0;1684.0;696.0;1324.0;720.0;820.0;920.0;360.0 2 43.0179:[C][C][O];59.0481:[C]([C])[C][O];79.055:[c][c]c([C])[c][C];81.0702:[C]([C])([C])[C][C][C];91.0546:[c]1[c]c([C])[c][c][c]1;92.0576:[c]1[c]c([C])[c][c][c]1;93.0707:c([c])([c])C([C])([C])[C];95.0492:[c][c]c([C])[c][C][O];95.0865:[C]([C])([C])[C][C]([C])[C];97.1022:[C]([C])([C])[C][C]([C])[C];103.0562:[c]1[c]c([C])c([C])[c][c]1;105.0445:[c]1[c][c]c([C][O])[c][c]1;105.0697:[c]1[c]c([C])c([C])[c][c]1;106.0406:[c]1[c][c]c([C][O])[c][c]1;107.0859:[c]1[c]C([C])([C])[C][C]1[C];111.0827:[c]([c])[c]C([C])([C])[C][O];117.0696:c1([c])[c][C]([C])[C]C1([C])[C];119.0852:c1([c])[c][C]([C])[C]C1([C])[C];121.1013:[c]1[c]C([C])([C])[C]C1([C])[C];123.1178:[c]1[c]C([C])([C])[C]C1([C])[C];125.0952:[c]1[c][C]([C])[C]C1([C])[C][O];129.0699:[c]1[c]c([C])[c][c]c1[C]([C])[C];131.0851:[c]1[c]c([C])[c][c]c1[C]([C])[C];133.1007:[c]1[c]c([C])[c][c]c1[C]([C])[C];135.08:c1([c])[c]C([C])([C][C]1[C])[C][O];136.1213:c1([c])[c]C([C])([C]C1([C])[C])[C];137.0939:[c]1[c]C([C])([C])[C]C1([C])[C][O];142.0756:[c]1[c]c([C])c([C])[c]c1[C]([C])[C];143.0852:[c]1[c]c([C])c([C])[c]c1[C]([C])[C];144.0913:[c]1[c]c([C])c([C])[c]c1[C]([C])[C];145.1008:[c]1[c]c([C])[c][c]c1C([C])([C])[C];147.1185:[c]1[c]c([C])[c][c]c1C([C])([C])[C];157.1013:[c]1[c]c([C])c([C])[c]c1C([C])([C])[C];158.107:[c]1[c]c([C])c([C])[c]c1C([C])([C])[C];159.1169:[c]1[c]c([C])c([C])[c]c1C([C])([C])[C];160.1199:[c]1[c]c([C])c([C])[c]c1C([C])([C])[C];161.0953:[c]1[c]c([C])c([C][O])[c]c1[C]([C])[C];171.1167:[c]1[c]c([C])[c]c2c1C([C])([C])[C][C]2[C];173.1335:[c]1[c]c([C])[c]c2c1C([C])([C])[C][C]2[C];174.1391:[c]([c][c][C])c1[c]C([C])([C]C1([C])[C])[C];175.1121:[c]1[c]c([C])c([C][O])[c]c1C([C])([C])[C];175.1487:[c]([c][c][C])c1[c]C([C])([C]C1([C])[C])[C];177.1282:[c]1[c]c([C])c([C][O])[c]c1C([C])([C])[C];193.1595:[c]([c][c][C])c1[c]C([C])([C]C1([C])[C])[C][O];199.1477:[c]1[c]c([C])c([C])c2c1C([C])([C])[C]C2([C])[C];200.1528:[c]1[c]c([C])c([C])c2c1C([C])([C])[C]C2([C])[C];201.1633:[c]1[c]c([C])c([C])c2c1C([C])([C])[C]C2([C])[C];217.1594:[c]1[c]c([C])c([C])c2c1C([C])([C])[C]C2([C])[C][O] 234.161979944 CNP0240730 C15H22O2 43.0179:[C2H3O]+;59.0481:[C3H6O]+H+;79.055:[C6H6]+H+;81.0702:[C6H10-H]+;91.0546:[C7H5+H]+H+;92.0576:[C7H5+2H]+H+;93.0707:[C7H9]+;95.0492:[C6H8O-H]+;95.0865:[C7H12-H]+;97.1022:[C7H12]+H+;103.0562:[C8H6]+H+;105.0445:[C7H5O]+;105.0697:[C8H6+2H]+H+;106.0406:[C7H5O]+H+;107.0859:[C8H10]+H+;111.0827:[C7H9O+H]+H+;117.0696:[C9H11-2H]+;119.0852:[C9H11]+;121.1013:[C9H12]+H+;123.1178:[C9H12+2H]+H+;125.0952:[C8H11O+H]+H+;129.0699:[C10H11-2H]+;131.0851:[C10H11]+;133.1007:[C10H11+H]+H+;135.08:[C9H12O-H]+;136.1213:[C10H13+2H]+H+;137.0939:[C9H14O-H]+;142.0756:[C11H12-2H]+;143.0852:[C11H12-H]+;144.0913:[C11H12]+;145.1008:[C11H13]+;147.1185:[C11H13+H]+H+;157.1013:[C12H14-H]+;158.107:[C12H14]+;159.1169:[C12H14]+H+;160.1199:[C12H14+H]+H+;161.0953:[C11H14O-H]+;171.1167:[C13H14]+H+;173.1335:[C13H14+2H]+H+;174.1391:[C13H17]+H+;175.1121:[C12H16O-H]+;175.1487:[C13H17+H]+H+;177.1282:[C12H16O]+H+;193.1595:[C13H19O+H]+H+;199.1477:[C15H18]+H+;200.1528:[C15H18+H]+H+;201.1633:[C15H18+2H]+H+;217.1594:[C15H20O]+H+ UHFFFAOYSA UQQKKLVKVVJDEX 634.1121913757222 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;103.0562_34.6;105.0445_28.6;105.0697_93.2;106.0406_27.3;107.0859_233.1;111.0827_32.6;117.0696_86.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;129.0699_133.2;131.0851_93.2;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;142.0756_47.3;143.0852_38.0;144.0913_39.3;145.1008_36.6;147.1185_44.0;157.1013_239.8;158.107_39.3;159.1169_999.0;160.1199_159.8;161.0953_32.6;171.1167_42.0;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 48 63 722 722_CNP0240730 0.9394600260781676 0.8649210254707821 InChI=1S/C15H22O2/c1-10(2)13(7-6-12(4)16)14-9-11(3)5-8-15(14)17/h5,8-10,13,17H,6-7H2,1-4H3 348.0;448.0;1572.0;1572.0;808.0;908.0;1772.0;896.0;1572.0;1572.0;448.0;1672.0;796.0;1772.0;1572.0;1572.0;1572.0;1672.0;696.0;1572.0;896.0;908.0;808.0;708.0;808.0;908.0;808.0;708.0;708.0;796.0;908.0;708.0;708.0;796.0;808.0;348.0;448.0;1203.0;1103.0;1103.0;360.0 2 43.0179:[C]([C])=O;59.0481:C([C])([C])=O;79.055:[c][c]c([C])[c][c];81.0702:[C]([C])([C])[C][c][c];91.0546:[c]1[c]c([C])[c][c][c]1;92.0576:[c]1[c]c([C])[c][c][c]1;93.0707:[C]([C])([C])[C]([C])[c][c];95.0492:[c]1[c][c][c][c]c1[O];95.0865:[C]([C])([C])[C]([C])[c][c];97.1022:[C]([C])[C]([C]([C])[C])[c];106.0406:[c]1[c]c([C])[c][c]c1[O];107.0859:[C]([C])([C])[C][c][c][c][C];111.0827:[C]([C]C([C])=O)[C][C][C];119.0852:[C]([C])([C])[C][c][c]c([C])[c];121.1013:[C]([C])([C])[C][c][c]c([C])[c];123.1178:[C]([C])([C])[C]([C])[c][c][c][C];125.0952:[C]([C])([C])[C]([C])[c]c([c])[O];133.1007:[c][c]c([C])[c][c][C][C]([C])[C];135.08:[c]1[c]c([C])[c]c([C][C])c1[O];136.1213:[C]([C])([C])[C]([C])[c][c]c([C])[c];137.0939:[c]1[c]c([C])[c]c([C][C])c1[O];143.0852:[c]1[c]c([C])[c]c([C][C]([C])[C])[c]1;144.0913:[c]1[c]c([C])[c]c([C][C]([C])[C])[c]1;145.1008:[c]1[c]c([C])[c]c([C][C]([C])[C])[c]1;147.1185:[c]1[c]c([C])[c]c([C][C]([C])[C])[c]1;157.1013:[c]1[c]c([C])[c]c([C]([C])[C]([C])[C])[c]1;158.107:[c]1[c]c([C])[c]c([C]([C])[C]([C])[C])[c]1;159.1169:[c]1[c]c([C])[c]c([C]([C])[C]([C])[C])[c]1;160.1199:[c]1[c]c([C])[c]c([C]([C])[C]([C])[C])[c]1;161.0953:[c]1[c]c([C])[c]c([C]([C])[C][C])c1[O];171.1167:[C]([C])[C]([C]([C])[C])c1[c]c([C])[c][c][c]1;173.1335:[C]([C])[C]([C]([C])[C])c1[c]c([C])[c][c][c]1;174.1391:[C]([C])[C]([C]([C])[C])c1[c]c([C])[c][c][c]1;175.1121:[C]([C])[C]([C][C])c1[c]c([C])[c][c]c1[O];175.1487:[C]([C])[C]([C]([C])[C])c1[c]c([C])[c][c][c]1;177.1282:[c]1[c]c([C])[c]c([C]([C])[C]([C])[C])c1[O];193.1595:[C]([C])[C]([C]([C])[C])c1[c]c([C])[c][c]c1[O];199.1477:[C]([C][C][C])[C]([C]([C])[C])c1[c]c([C])[c][c][c]1;200.1528:[C]([C][C][C])[C]([C]([C])[C])c1[c]c([C])[c][c][c]1;201.1633:[C]([C][C][C])[C]([C]([C])[C])c1[c]c([C])[c][c][c]1;217.1594:[C]([C]C([C])=O)[C]([C]([C])[C])c1[c]c([C])[c][c][c]1 234.161979944 CNP0243489 C15H22O2 43.0179:[C2H3O]+;59.0481:[C3H5O+H]+H+;79.055:[C6H6]+H+;81.0702:[C6H9]+;91.0546:[C7H5+H]+H+;92.0576:[C7H5+2H]+H+;93.0707:[C7H11-2H]+;95.0492:[C6H4O+2H]+H+;95.0865:[C7H11]+;97.1022:[C7H12]+H+;106.0406:[C7H7O-H]+;107.0859:[C8H12-H]+;111.0827:[C7H12O-H]+;119.0852:[C9H13-2H]+;121.1013:[C9H13]+;123.1178:[C9H14]+H+;125.0952:[C8H12O]+H+;133.1007:[C10H14-H]+;135.08:[C9H10O]+H+;136.1213:[C10H15]+H+;137.0939:[C9H10O+2H]+H+;143.0852:[C11H13-2H]+;144.0913:[C11H13-H]+;145.1008:[C11H13]+;147.1185:[C11H13+H]+H+;157.1013:[C12H15-2H]+;158.107:[C12H15-H]+;159.1169:[C12H15]+;160.1199:[C12H15]+H+;161.0953:[C11H14O-H]+;171.1167:[C13H17-2H]+;173.1335:[C13H17]+;174.1391:[C13H17]+H+;175.1121:[C12H16O-H]+;175.1487:[C13H17+H]+H+;177.1282:[C12H17O]+;193.1595:[C13H19O+H]+H+;199.1477:[C15H20-H]+;200.1528:[C15H20]+;201.1633:[C15H20]+H+;217.1594:[C15H20O]+H+ UHFFFAOYSA UFWXDPOVAJYDEP 634.0346905126228 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;106.0406_27.3;107.0859_233.1;111.0827_32.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;143.0852_38.0;144.0913_39.3;145.1008_36.6;147.1185_44.0;157.1013_239.8;158.107_39.3;159.1169_999.0;160.1199_159.8;161.0953_32.6;171.1167_42.0;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 41 63 722 722_CNP0243489 0.9454459999655636 0.8628828135574104 InChI=1S/C15H22O2/c1-5-15(4)8-6-7-13(9-12(3)17)14(15)11(2)10-16/h5,7,10,12,14,17H,1-2,6,8-9H2,3-4H3 796.0;348.0;1156.0;796.0;1244.0;1144.0;1044.0;1044.0;960.0;1060.0;1244.0;1244.0;1144.0;1044.0;796.0;796.0;696.0;896.0;1044.0;796.0;796.0;796.0;696.0;896.0;796.0;696.0;1291.0;896.0;796.0;696.0;696.0;1291.0;1091.0;1091.0;348.0;1191.0;448.0;896.0;1203.0;1103.0;1103.0;360.0 2 43.0179:[C]([C])[O];59.0481:[C]([C])([C])[O];79.055:[C]([C])=[C][C][C][C];81.0702:[C](=[C])[C]([C])[C][C];91.0546:[C](=[C])[C]([C])[C][C]=[C];92.0576:[C](=[C])[C]([C])[C][C]=[C];93.0707:[C](=[C])[C]([C])[C][C]=[C];95.0492:C(=[C])([C]=O)[C][C][C];95.0865:[C](=[C])[C]([C])[C][C][C];97.1022:[C](=[C])[C]([C])[C][C][C];105.0445:C(=[C])([C]=O)[C]C(=[C])[C];105.0697:[C](=[C])[C]([C])[C][C][C]=[C];106.0406:C(=[C])([C]=O)[C]C(=[C])[C];107.0859:[C](=[C])[C]([C])[C][C][C]=[C];111.0827:[C]([C][C])=[C][C][C]([C])[O];119.0852:[C](=[C])C1([C])[C][C][C]=[C][C]1;121.1013:[C](=[C])C1([C])[C][C][C]=[C][C]1;123.1178:[C](=[C])C1([C])[C][C][C]=[C][C]1;125.0952:[C]([C][C])=C([C][C]([C])[O])[C];133.1007:[C](=[C])C1([C])[C][C][C]=C([C])[C]1;135.08:[C](=[C])C([C])([C])[C]C(=[C])[C]=O;136.1213:[C](=[C])C1([C])[C][C][C]=C([C])[C]1;137.0939:[C](=[C])C([C])([C])[C]C(=[C])[C]=O;144.0913:[C](=[C])C1([C])[C][C][C]=[C][C]1[C]=[C];145.1008:[C](=[C])C1([C])[C][C][C]=[C][C]1[C]=[C];147.1185:[C](=[C])C1([C])[C][C][C]=[C][C]1[C]=[C];157.1013:[C](=[C])C1([C])[C][C][C]=[C][C]1C(=[C])[C];158.107:[C](=[C])C1([C])[C][C][C]=C([C])[C]1[C]=[C];159.1169:[C](=[C])C1([C])[C][C][C]=C([C])[C]1[C]=[C];160.1199:[C](=[C])C1([C])[C][C][C]=C([C])[C]1[C]=[C];161.0953:[C](=[C])[C]1[C][C][C]=[C][C]1C(=[C])[C]=O;171.1167:[C](=[C])C1([C])[C][C][C]=C([C])[C]1C(=[C])[C];173.1335:[C](=[C])C1([C])[C][C][C]=C([C])[C]1C(=[C])[C];174.1391:[C](=[C])C1([C])[C][C][C]=C([C])[C]1C(=[C])[C];175.1121:[C](=[C])C1([C])[C][C][C]=[C][C]1C(=[C])[C]=O;175.1487:[C](=[C])C1([C])[C][C][C]=C([C])[C]1C(=[C])[C];177.1282:[C](=[C])C1([C])[C][C][C]=[C][C]1C(=[C])[C]=O;193.1595:[C](=[C])C1([C])[C][C][C]=C([C][C][O])[C]1[C]=[C];199.1477:[C](=[C])C1([C])[C][C][C]=C([C][C][C])[C]1C(=[C])[C];200.1528:[C](=[C])C1([C])[C][C][C]=C([C][C][C])[C]1C(=[C])[C];201.1633:[C](=[C])C1([C])[C][C][C]=C([C][C][C])[C]1C(=[C])[C];217.1594:[C](=[C])C1([C])[C][C][C]=C([C][C][C])[C]1C(=[C])[C]=O 234.161979944 CNP0120534 C15H22O2 43.0179:[C2H4O-H]+;59.0481:[C3H7O]+;79.055:[C6H8-H]+;81.0702:[C6H10-H]+;91.0546:[C7H9-2H]+;92.0576:[C7H9-H]+;93.0707:[C7H9]+;95.0492:[C6H7O]+;95.0865:[C7H11]+;97.1022:[C7H11+H]+H+;105.0445:[C7H7O-2H]+;105.0697:[C8H11-2H]+;106.0406:[C7H7O-H]+;107.0859:[C8H11]+;111.0827:[C7H12O-H]+;119.0852:[C9H12-H]+;121.1013:[C9H12]+H+;123.1178:[C9H12+2H]+H+;125.0952:[C8H13O]+;133.1007:[C10H14-H]+;135.08:[C9H12O-H]+;136.1213:[C10H14+H]+H+;137.0939:[C9H12O]+H+;144.0913:[C11H14-2H]+;145.1008:[C11H14-H]+;147.1185:[C11H14]+H+;157.1013:[C12H15-2H]+;158.107:[C12H16-2H]+;159.1169:[C12H16-H]+;160.1199:[C12H16]+;161.0953:[C11H12O]+H+;171.1167:[C13H17-2H]+;173.1335:[C13H17]+;174.1391:[C13H17]+H+;175.1121:[C12H15O]+;175.1487:[C13H17+H]+H+;177.1282:[C12H15O+H]+H+;193.1595:[C13H18O+2H]+H+;199.1477:[C15H20-H]+;200.1528:[C15H20]+;201.1633:[C15H20]+H+;217.1594:[C15H20O]+H+ UHFFFAOYSA YNDHZDUJGUCLCV 632.5405690591751 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0445_28.6;105.0697_93.2;106.0406_27.3;107.0859_233.1;111.0827_32.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;144.0913_39.3;145.1008_36.6;147.1185_44.0;157.1013_239.8;158.107_39.3;159.1169_999.0;160.1199_159.8;161.0953_32.6;171.1167_42.0;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 42 63 722 722_CNP0120534 0.9331133373115675 0.8577386692522979 InChI=1S/C15H22O2/c1-10-6-11-7-15(2,3)8-13(11)14(9-17)12(10)4-5-16/h6,16-17H,4-5,7-9H2,1-3H3 1224.0;1324.0;1572.0;1672.0;1672.0;1572.0;1324.0;1572.0;1224.0;2284.0;1772.0;1572.0;1772.0;1224.0;1572.0;1672.0;1572.0;1672.0;1572.0;1572.0;1684.0;1324.0;1144.0;1324.0;1224.0;1772.0;1672.0;1572.0;1572.0;896.0;696.0;696.0;796.0;896.0;1044.0;696.0;808.0;908.0;696.0;1684.0;896.0;1324.0;720.0;820.0;920.0;360.0 2 43.0179:[c][C][O];59.0481:[C]([C][c])[O];79.055:[c]1[C][C]([C])[C][c]1;81.0702:[c]1[C][C]([C])[C][c]1;91.0546:c1([c])[C][C]([C])[C][c]1;92.0576:c1([c])[C][C]([C])[C][c]1;93.0707:[c]1[C]C([C])([C])[C][c]1;95.0492:[C]([C]c([c][C])[c])[O];95.0865:[c]1[C]C([C])([C])[C][c]1;97.1022:[c]([c])[C]C([C])([C])[C];103.0562:[c]1[C]C([C])([C])[C]c1[c];105.0697:[c]1[C]C([C])([C])[C]c1[c];106.0406:[C]([C]c(c([C])[c])[c])[O];107.0859:c1([c])[C]C([C])([C])[C][c]1;111.0827:[c]([C][C]([C])[C])[c][C][O];117.0696:c1([c])[C]C([C])([C])[C]c1[c];119.0852:[c][c]c1[C]C([C])([C])[C][c]1;121.1013:[c][c]c1[C]C([C])([C])[C][c]1;123.1178:[c]([C])[c][c][C]C([C])([C])[C];125.0952:[c]([C]C([C])([C])[C])[c][C][O];131.0851:c1([c])[C]C([C])([C])[C]c1[c][C];133.1007:[c]([C])[c]c1[C]C([C])([C])[C][c]1;135.08:c1([C])[c][c][c]c([C][O])c1[C];136.1213:[c]([C])[c]c1[C]C([C])([C])[C][c]1;137.0939:[c]1[C]C([C])([C])[C]c1[c][C][O];143.0852:[c]([C])[c]c1[C]C([C])([C])[C]c1[c];144.0913:[c]([C])[c]c1[C]C([C])([C])[C]c1[c];145.1008:[c]([C])[c]c1[C]C([C])([C])[C]c1[c];147.1185:c([C])([c]c1[C]C([C])([C])[C][c]1)[c];155.0855:c1([C])[c]c2[C]C([C])([C])[C]c2[c][c]1;157.1013:c1([C])[c]c2[C]C([C])([C])[C]c2[c][c]1;158.107:c1([C])[c]c2[C]C([C])([C])[C]c2[c][c]1;159.1169:c1([C])[c]c2[C]C([C])([C])[C]c2[c][c]1;160.1199:c1([C])[c]c2[C]C([C])([C])[C]c2[c][c]1;161.0953:c1([C])[c]c([C])c([C])c([C][O])c1[C];171.1167:c1([C])[c]c2[C]C([C])([C])[C]c2[c]c1[C];173.1335:c1([C])[c]c2[C]C([C])([C])[C]c2c([C])[c]1;174.1391:c1([C])[c]c2[C]C([C])([C])[C]c2c([C])[c]1;175.1121:[c]1[c]c2[C]C([C])([C])[C]c2c([C][O])[c]1;175.1487:[C][C][c]c([C])[c]c1[C]C([C])([C])[C][c]1;177.1282:[c]1[c]c2[C]C([C])([C])[C]c2c([C][O])[c]1;193.1595:[C]([C][c]c([C])[c]c1[C]C([C])([C])[C][c]1)[O];199.1477:[C][C]c1c([C])[c]c2[C]C([C])([C])[C]c2c1[C];200.1528:[C][C]c1c([C])[c]c2[C]C([C])([C])[C]c2c1[C];201.1633:[C][C]c1c([C])[c]c2[C]C([C])([C])[C]c2c1[C];217.1594:[C][C]c1c([C])[c]c2[C]C([C])([C])[C]c2c1[C][O] 234.161979944 CNP0205208 C15H22O2 43.0179:[C2H3O]+;59.0481:[C3H5O+H]+H+;79.055:[C6H7]+;81.0702:[C6H7+H]+H+;91.0546:[C7H8-H]+;92.0576:[C7H8]+;93.0707:[C7H10-H]+;95.0492:[C6H7O]+;95.0865:[C7H10]+H+;97.1022:[C7H11+H]+H+;103.0562:[C8H9-2H]+;105.0697:[C8H9]+;106.0406:[C7H8O-2H]+;107.0859:[C8H11]+;111.0827:[C7H11O]+;117.0696:[C9H10-H]+;119.0852:[C9H11]+;121.1013:[C9H11+H]+H+;123.1178:[C9H14]+H+;125.0952:[C8H13O]+;131.0851:[C10H12-H]+;133.1007:[C10H14-H]+;135.08:[C9H9O+H]+H+;136.1213:[C10H14+H]+H+;137.0939:[C9H13O]+;143.0852:[C11H13-2H]+;144.0913:[C11H13-H]+;145.1008:[C11H13]+;147.1185:[C11H14]+H+;155.0855:[C12H13-2H]+;157.1013:[C12H13]+;158.107:[C12H13]+H+;159.1169:[C12H13+H]+H+;160.1199:[C12H13+2H]+H+;161.0953:[C11H13O]+;171.1167:[C13H14]+H+;173.1335:[C13H15+H]+H+;174.1391:[C13H15+2H]+H+;175.1121:[C12H14O]+H+;175.1487:[C13H17+H]+H+;177.1282:[C12H14O+2H]+H+;193.1595:[C13H19O+H]+H+;199.1477:[C15H18]+H+;200.1528:[C15H18+H]+H+;201.1633:[C15H18+2H]+H+;217.1594:[C15H20O]+H+ UHFFFAOYSA BQJOEAFEARPHDH 628.7696283069037 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;103.0562_34.6;105.0697_93.2;106.0406_27.3;107.0859_233.1;111.0827_32.6;117.0696_86.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;131.0851_93.2;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;143.0852_38.0;144.0913_39.3;145.1008_36.6;147.1185_44.0;155.0855_28.0;157.1013_239.8;158.107_39.3;159.1169_999.0;160.1199_159.8;161.0953_32.6;171.1167_42.0;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 46 63 722 722_CNP0205208 0.9356530418813671 0.8472734290385939 InChI=1S/C15H22O2/c1-17-15-9-7-12(8-10-15)5-6-13-3-2-4-14(16)11-13/h7-10,13-14,16H,2-6,11H2,1H3 796.0;696.0;908.0;708.0;808.0;908.0;908.0;908.0;708.0;808.0;708.0;808.0;808.0;448.0;908.0;1244.0;1156.0;1056.0;1256.0;1584.0;1684.0;1772.0;1156.0;1056.0;1056.0;1256.0;348.0;1684.0;448.0;1256.0;1156.0;1056.0;1056.0;1056.0;1256.0;1256.0;1056.0;1056.0;1056.0;1156.0;796.0;1056.0;1156.0;1256.0;796.0;1684.0;696.0;1324.0;360.0 2 43.0179:[C]([C])[O];59.0481:[C]([C])[C][O];79.055:[C]1[C][C][C][C][C]1;81.0702:[C]1[C][C][C][C][C]1;91.0546:[c]1[c]c([C])[c][c][c]1;92.0576:[c]1[c]c([C])[c][c][c]1;93.0707:[C]1[C][C][C][C][C]1[C];95.0492:[c]1[c][c][c][c]c1[O];95.0865:[C]1[C][C][C][C][C]1[C];97.1022:[C]1[C][C][C][C][C]1[C];103.0562:[C][C]c1[c][c][c][c][c]1;105.0445:[c]1[c]c([C])[c][c]c1[O];105.0697:[C][C]c1[c][c][c][c][c]1;106.0406:[c]1[c][c][c][c]c1O[C];107.0859:[C]1[C][C][C][C][C]1[C][C];111.0827:[C]([C][C][C][O])[C][C][C];115.054:[C]([C]c1[c][c][c][c][c]1)[C];117.0696:[C]([C]c1[c][c][c][c][c]1)[C];119.0852:[C]([C]c1[c][c][c][c][c]1)[C];121.1013:[C]1[C][C][C][C][C]1[C][C][c];123.1178:[C]1[C][C][C][C][C]1[C][C][c];125.0952:[C][C][c][c][c]c([c])O[C];128.0619:[C]([C]c1[c][c][c][c][c]1)[C][C];129.0699:[C]([C]c1[c][c][c][c][c]1)[C][C];131.0851:[C]([C]c1[c][c][c][c][c]1)[C][C];133.1007:[C]([C]c1[c][c][c][c][c]1)[C][C];135.08:[C][C]c1[c][c]c([c][c]1)O[C];136.1213:[C]1[C][C][C][C][C]1[C][C][c][c];137.0939:[C][C]c1[c][c]c([c][c]1)O[C];141.0694:[C]([C]c1[c][c][c][c][c]1)[C]([C])[C];142.0756:[C]([C]c1[c][c][c][c][c]1)[C]([C])[C];143.0852:[C]([C]c1[c][c][c][c][c]1)[C]([C])[C];144.0913:[C]([C]c1[c][c][c][c][c]1)[C]([C])[C];145.1008:[C]([C])[C][C][C]c1[c][c][c][c][c]1;147.1185:[C]([C])[C][C][C]c1[c][c][c][c][c]1;155.0855:[C]([C])[C]([C][C]c1[c][c][c][c][c]1)[C];157.1013:[C]([C])[C]([C][C]c1[c][c][c][c][c]1)[C];158.107:[C]([C])[C]([C][C]c1[c][c][c][c][c]1)[C];159.1169:[C]([C][C])[C][C][C]c1[c][c][c][c][c]1;160.1199:[C]([C][C])[C][C][C]c1[c][c][c][c][c]1;161.0953:[C]([C]c1[c][c]c([c][c]1)O[C])[C][C];171.1167:[C]([C][C])[C]([C][C]c1[c][c][c][c][c]1)[C];173.1335:[C]([C][C])[C]([C][C]c1[c][c][c][c][c]1)[C];174.1391:[C]([C][C])[C]([C][C]c1[c][c][c][c][c]1)[C];175.1121:[C]([C]c1[c][c]c([c][c]1)O[C])[C]([C])[C];175.1487:[C]1[C][C][C][C][C]1[C][C]c([c][c])[c][c];177.1282:[C]([C]c1[c][c]c([c][c]1)O[C])[C]([C])[C];193.1595:[C]1[C][C][C]([C][C]1[C][C]c([c][c])[c][c])[O];217.1594:[C]1[C][C][C][C][C]1[C][C]c2[c][c]c([c][c]2)O[C] 234.161979944 CNP0158901 C15H22O2 43.0179:[C2H4O-H]+;59.0481:[C3H6O]+H+;79.055:[C6H9-2H]+;81.0702:[C6H9]+;91.0546:[C7H5+H]+H+;92.0576:[C7H5+2H]+H+;93.0707:[C7H11-2H]+;95.0492:[C6H4O+2H]+H+;95.0865:[C7H11]+;97.1022:[C7H11+H]+H+;103.0562:[C8H7]+;105.0445:[C7H6O-H]+;105.0697:[C8H7+H]+H+;106.0406:[C7H7O-H]+;107.0859:[C8H13-2H]+;111.0827:[C7H13O-2H]+;115.054:[C9H8-H]+;117.0696:[C9H8]+H+;119.0852:[C9H8+2H]+H+;121.1013:[C9H13]+;123.1178:[C9H13+H]+H+;125.0952:[C8H10O+2H]+H+;128.0619:[C10H9-H]+;129.0699:[C10H9]+;131.0851:[C10H10]+H+;133.1007:[C10H10+2H]+H+;135.08:[C9H11O]+;136.1213:[C10H14+H]+H+;137.0939:[C9H11O+H]+H+;141.0694:[C11H11-2H]+;142.0756:[C11H11-H]+;143.0852:[C11H11]+;144.0913:[C11H11]+H+;145.1008:[C11H12]+H+;147.1185:[C11H12+2H]+H+;155.0855:[C12H13-2H]+;157.1013:[C12H13]+;158.107:[C12H13]+H+;159.1169:[C12H14]+H+;160.1199:[C12H14+H]+H+;161.0953:[C11H14O-H]+;171.1167:[C13H15]+;173.1335:[C13H15+H]+H+;174.1391:[C13H15+2H]+H+;175.1121:[C12H16O-H]+;175.1487:[C13H17+H]+H+;177.1282:[C12H16O]+H+;193.1595:[C13H19O+H]+H+;217.1594:[C15H20O]+H+ UHFFFAOYSA OWOQHWBQEWIZCC 621.0980315429974 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;103.0562_34.6;105.0445_28.6;105.0697_93.2;106.0406_27.3;107.0859_233.1;111.0827_32.6;115.054_79.9;117.0696_86.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;128.0619_51.3;129.0699_133.2;131.0851_93.2;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;141.0694_53.9;142.0756_47.3;143.0852_38.0;144.0913_39.3;145.1008_36.6;147.1185_44.0;155.0855_28.0;157.1013_239.8;158.107_39.3;159.1169_999.0;160.1199_159.8;161.0953_32.6;171.1167_42.0;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;217.1594_50.0 49 63 722 722_CNP0158901 0.9371540959303816 0.8453153960831085 InChI=1S/C15H22O2/c1-10-6-11-7-13(2,9-16)8-12(11)14(3,17)15(10)4-5-15/h6-7,12,16-17H,4-5,8-9H2,1-3H3 796.0;696.0;796.0;696.0;1156.0;1056.0;1056.0;1044.0;1256.0;1520.0;1156.0;1508.0;1056.0;696.0;1244.0;1044.0;1144.0;696.0;1520.0;1156.0;1056.0;1044.0;1056.0;1256.0;1156.0;1056.0;1056.0;1256.0;1156.0;1056.0;1044.0;1044.0;796.0;1156.0;1056.0;1156.0;796.0;1256.0;696.0;720.0;820.0;920.0;360.0 2 43.0179:[C]([C])[O];59.0481:[C]([C])[C][O];79.055:[C]1[C][C]1C([C])=[C];81.0702:[C]1[C][C]1C([C])=[C];91.0546:[C]1=[C]C([C])([C][C]1)[C];92.0576:[C]1=[C]C([C])([C][C]1)[C];93.0707:[C]1=[C]C([C])([C][C]1)[C];95.0492:[C]1=[C][C]([C][C]1)[C][O];95.0865:[C]1=[C]C([C])([C][C]1)[C];103.0562:C1([C])=[C]C([C])([C][C]1)[C];105.0697:[C]1[C]C1(C([C])=[C])[C][C];106.0406:C1([C])=[C][C]([C][C]1)[C][O];107.0859:[C]1[C]C1(C([C])=[C])[C][C];111.0827:[C]1=[C]C([C])([C][C]1)[C][O];117.0696:[C]([C])=[C]C1=[C][C]([C])[C][C]1;119.0852:[C]([C])=[C]C1=[C][C]([C])[C][C]1;121.1013:[C]([C])=[C]C1=[C][C]([C])[C][C]1;125.0952:[C]1[C]C1(C([C])=[C])[C]([C])[O];129.0699:[C]1[C]C12C([C])=[C][C][C][C]2[C];131.0851:[C]([C])=[C]C1=[C]C([C])([C][C]1)[C];133.1007:[C]([C])=[C]C1=[C]C([C])([C][C]1)[C];135.08:[C]=[C]C1=[C]C([C])([C][C]1)[C][O];137.0939:[C]1=[C]C([C])([C][C]1[C]([C])[O])[C];142.0756:[C]1[C]C12C([C])=[C]C(=[C])[C][C]2[C];143.0852:[C]1[C]C12C([C])=[C]C(=[C])[C][C]2[C];144.0913:[C]1[C]C12C([C])=[C]C(=[C])[C][C]2[C];145.1008:[C]1[C]C12C([C])=[C]C(=[C])[C][C]2[C];147.1185:[C]1[C]C12C([C])=[C]C(=[C])[C][C]2[C];157.1013:[C]1[C]C12C([C])=[C]C(=[C])[C]([C])[C]2[C];158.107:[C]1[C]C12C([C])=[C]C(=[C])[C]([C])[C]2[C];159.1169:[C]1[C][C]1C([C])=[C]C2=[C][C]([C])[C][C]2;160.1199:[C]1[C][C]1C([C])=[C]C2=[C][C]([C])[C][C]2;161.0953:[C]1[C]C12C([C])=[C]C(=[C])[C]C2([C])[O];171.1167:[C]1[C][C]1C([C])=[C]C2=[C]C([C])([C][C]2)[C];173.1335:[C]1[C][C]1C([C])=[C]C2=[C]C([C])([C][C]2)[C];174.1391:[C]1[C][C]1C([C])=[C]C2=[C]C([C])([C][C]2)[C];175.1121:[C]1[C]C12C([C])=[C]C(=[C])[C]([C])C2([C])[O];175.1487:[C]1[C][C]1C([C])=[C]C2=[C]C([C])([C][C]2)[C];177.1282:[C]1[C]C12C([C])=[C]C(=[C])[C]([C])C2([C])[O];199.1477:[C]1[C]C12C([C])=[C]C3=[C]C([C])([C][C]3[C]2[C])[C];200.1528:[C]1[C]C12C([C])=[C]C3=[C]C([C])([C][C]3[C]2[C])[C];201.1633:[C]1[C]C12C([C])=[C]C3=[C]C([C])([C][C]3[C]2[C])[C];217.1594:[C]1[C]C12C([C])=[C]C3=[C]C([C])([C][C]3C2([C])[O])[C] 234.161979944 CNP0193333 C15H22O2 43.0179:[C2H4O-H]+;59.0481:[C3H6O]+H+;79.055:[C6H8-H]+;81.0702:[C6H8]+H+;91.0546:[C7H8-H]+;92.0576:[C7H8]+;93.0707:[C7H8]+H+;95.0492:[C6H7O]+;95.0865:[C7H8+2H]+H+;103.0562:[C8H9-2H]+;105.0697:[C8H10-H]+;106.0406:[C7H8O-2H]+;107.0859:[C8H10]+H+;111.0827:[C7H10O]+H+;117.0696:[C9H11-2H]+;119.0852:[C9H11]+;121.1013:[C9H11+H]+H+;125.0952:[C8H12O]+H+;129.0699:[C10H11-2H]+;131.0851:[C10H12-H]+;133.1007:[C10H12]+H+;135.08:[C9H11O]+;137.0939:[C9H12O]+H+;142.0756:[C11H12-2H]+;143.0852:[C11H12-H]+;144.0913:[C11H12]+;145.1008:[C11H12]+H+;147.1185:[C11H12+2H]+H+;157.1013:[C12H14-H]+;158.107:[C12H14]+;159.1169:[C12H15]+;160.1199:[C12H15]+H+;161.0953:[C11H14O-H]+;171.1167:[C13H16-H]+;173.1335:[C13H16]+H+;174.1391:[C13H16+H]+H+;175.1121:[C12H16O-H]+;175.1487:[C13H16+2H]+H+;177.1282:[C12H16O]+H+;199.1477:[C15H18]+H+;200.1528:[C15H18+H]+H+;201.1633:[C15H18+2H]+H+;217.1594:[C15H20O]+H+ UHFFFAOYSA HATGYIKPEPJDJM 619.6626856762821 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;103.0562_34.6;105.0697_93.2;106.0406_27.3;107.0859_233.1;111.0827_32.6;117.0696_86.6;119.0852_193.1;121.1013_46.0;125.0952_73.3;129.0699_133.2;131.0851_93.2;133.1007_126.5;135.08_34.6;137.0939_28.6;142.0756_47.3;143.0852_38.0;144.0913_39.3;145.1008_36.6;147.1185_44.0;157.1013_239.8;158.107_39.3;159.1169_999.0;160.1199_159.8;161.0953_32.6;171.1167_42.0;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 43 63 722 722_CNP0193333 0.9240534381857413 0.8449468306467784 InChI=1S/C15H22O2/c1-10-3-6-14-12(9-10)5-4-11(2)13(14)7-8-15(16)17/h4-5,9-11,13-14H,3,6-8H2,1-2H3,(H,16,17) 808.0;1191.0;1044.0;1044.0;1408.0;1144.0;796.0;1156.0;696.0;1244.0;1244.0;1044.0;960.0;1420.0;1244.0;796.0;696.0;1144.0;1256.0;1144.0;1044.0;1044.0;896.0;796.0;696.0;896.0;796.0;448.0;1056.0;896.0;696.0;448.0;1056.0;348.0;1256.0;1256.0;1103.0;1103.0;1203.0;360.0 2 43.0179:[C]([C])=O;59.0481:[C]([C])[C][O];79.055:[C]1[C][C][C]=[C][C]1;81.0702:[C]=[C][C]([C])[C][C];91.0546:[C]1[C][C][C]=C([C])[C]1;92.0576:[C](=[C])[C]=[C][C]([C])[C];93.0707:[C]1[C][C]([C])[C]=[C][C]1;95.0492:[C]([C][C][C][C])[C]=O;95.0865:[C]1[C][C]([C])[C]=[C][C]1;97.1022:[C]=[C][C]([C])[C][C][C];103.0562:[C](=[C])C1=[C][C][C][C][C]1;105.0697:[C](=[C])C1=[C][C][C][C][C]1;107.0859:[C]1[C][C]([C])[C]=C([C])[C]1;111.0827:[C]([C][C][C]([C])[C])[C]=O;117.0696:[C]1=[C][C]([C])[C]([C])[C]C1=[C];119.0852:[C](=[C])C1=[C][C]([C])[C][C][C]1;121.1013:[C](=[C])C1=[C][C]([C])[C][C][C]1;123.1178:[C]1[C][C]([C])[C]=[C][C]1[C][C];125.0952:[C]=[C][C]([C])[C][C][C][C]=O;131.0851:[C]1=[C][C]([C])[C]([C][C])[C]C1=[C];133.1007:[C](=[C][C][C])C1=[C][C][C][C][C]1;136.1213:[C]1[C][C]([C])[C]=[C][C]1[C][C][C];144.0913:[C]1=[C][C]([C])[C][C]2[C][C][C][C]=C12;145.1008:[C]1=[C][C]([C])[C][C]2[C][C][C][C]=C12;147.1185:[C]1=[C][C]([C])[C][C]2[C][C][C][C]=C12;158.107:[C]1=[C][C]([C])[C]([C])[C]2[C][C][C][C]=C12;159.1169:[C]1=[C][C]([C])[C]([C])[C]2[C][C][C][C]=C12;160.1199:[C]1=[C][C]([C])[C][C]2[C][C][C]([C])[C]=C12;161.0953:[C]1=[C][C]([C])[C]([C][C][C]=O)[C]C1=[C];171.1167:[C]1=[C][C]([C])[C]([C][C])[C]2[C][C][C][C]=C12;173.1335:[C]1=[C][C]([C])[C]([C][C])[C]2[C][C][C][C]=C12;174.1391:[C]1=[C][C]([C])[C]([C])[C]2[C][C][C]([C])[C]=C12;175.1121:[C]1=[C][C]([C])[C]([C][C][C]=O)[C]([C])C1=[C];175.1487:[C]1=[C][C]([C])[C]([C])[C]2[C][C][C]([C])[C]=C12;177.1282:[C]1=[C][C]([C])[C]([C][C][C]=O)[C]([C])C1=[C];193.1595:[C]1[C][C]([C])[C]=[C][C]1[C]([C][C][C]=O)[C][C];199.1477:[C]1=[C][C]([C])[C]([C][C][C])[C]2[C][C][C]([C])[C]=C12;200.1528:[C]1=[C][C]([C])[C]([C][C][C])[C]2[C][C][C]([C])[C]=C12;201.1633:[C]1=[C][C]([C])[C]([C][C][C])[C]2[C][C][C]([C])[C]=C12;217.1594:[C]1=[C][C]([C])[C]([C][C][C]=O)[C]2[C][C][C]([C])[C]=C12 234.161979944 CNP0274342 C15H22O2 43.0179:[C2HO+H]+H+;59.0481:[C3H5O+H]+H+;79.055:[C6H7]+;81.0702:[C6H9]+;91.0546:[C7H8-H]+;92.0576:[C7H9-H]+;93.0707:[C7H10-H]+;95.0492:[C6H8O-H]+;95.0865:[C7H10]+H+;97.1022:[C7H10+2H]+H+;103.0562:[C8H9-2H]+;105.0697:[C8H9]+;107.0859:[C8H11]+;111.0827:[C7H9O+H]+H+;117.0696:[C9H11-2H]+;119.0852:[C9H12-H]+;121.1013:[C9H12]+H+;123.1178:[C9H13+H]+H+;125.0952:[C8H10O+2H]+H+;131.0851:[C10H12-H]+;133.1007:[C10H13]+;136.1213:[C10H15]+H+;144.0913:[C11H14-2H]+;145.1008:[C11H14-H]+;147.1185:[C11H14]+H+;158.107:[C12H16-2H]+;159.1169:[C12H16-H]+;160.1199:[C12H17-H]+;161.0953:[C11H12O]+H+;171.1167:[C13H17-2H]+;173.1335:[C13H17]+;174.1391:[C13H19-H]+;175.1121:[C12H14O]+H+;175.1487:[C13H19]+;177.1282:[C12H14O+2H]+H+;193.1595:[C13H18O+2H]+H+;199.1477:[C15H19]+;200.1528:[C15H19]+H+;201.1633:[C15H19+H]+H+;217.1594:[C15H20O]+H+ UHFFFAOYSA AZUBMNMSJJDMQQ 619.3925069368648 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;103.0562_34.6;105.0697_93.2;107.0859_233.1;111.0827_32.6;117.0696_86.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;131.0851_93.2;133.1007_126.5;136.1213_32.0;144.0913_39.3;145.1008_36.6;147.1185_44.0;158.107_39.3;159.1169_999.0;160.1199_159.8;161.0953_32.6;171.1167_42.0;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 40 63 722 722_CNP0274342 0.9232730073036097 0.8384528569512206 InChI=1S/C15H22O2/c1-10-3-6-14-12(9-10)5-4-11(2)13(14)7-8-15(16)17/h4-5,7,10-12,14H,3,6,8-9H2,1-2H3,(H,16,17) 808.0;1555.0;1044.0;1044.0;1144.0;1044.0;1044.0;1056.0;796.0;696.0;1244.0;1520.0;1044.0;1420.0;1044.0;1803.0;1144.0;1044.0;796.0;696.0;1639.0;1144.0;1044.0;1044.0;1244.0;1144.0;960.0;896.0;796.0;696.0;1056.0;896.0;696.0;448.0;1056.0;348.0;1256.0;1256.0;1103.0;1103.0;1203.0;360.0 2 43.0179:[C]([C])=O;59.0481:[C]([C])[C][O];79.055:[C]=[C][C]([C])[C]=[C];81.0702:[C]1[C][C][C][C][C]1;91.0546:[C]=[C][C]([C])[C]=[C][C];92.0576:[C]=[C][C]([C])[C]=[C][C];93.0707:[C]=[C][C]([C])[C]=[C][C];95.0492:[C]([C]=[C][C][C])[C]=O;95.0865:[C]1[C][C]([C])[C][C][C]1;97.1022:[C]1[C][C]([C])[C][C][C]1;103.0562:[C]1=[C][C]([C])C(=[C])[C][C]1;105.0445:[C]([C]=[C][C]([C])[C])[C]=O;105.0697:[C]1=[C][C]([C])C(=[C])[C][C]1;106.0406:[C]([C]=[C][C]([C])[C])[C]=O;107.0859:[C](=[C])[C]1[C][C][C][C][C]1;111.0827:[C]([C]=[C][C]([C])[C])[C][O];117.0696:[C]1=[C][C]([C])C(=[C][C])[C][C]1;119.0852:[C]1=[C][C]([C])C(=[C])[C][C]1[C];121.1013:[C](=[C])[C]1[C][C]([C])[C][C][C]1;123.1178:[C](=[C])[C]1[C][C]([C])[C][C][C]1;125.0952:[C]=[C][C]([C])[C]=[C][C][C][O];131.0851:[C]1=[C][C]([C])C(=[C][C])[C]([C])[C]1;133.1007:[C]1=[C][C]([C])C(=[C])[C]([C][C])[C]1;136.1213:[C](=[C][C][C])[C]1[C][C][C][C][C]1;144.0913:[C]1=[C][C]([C])C(=[C][C])[C]([C])[C]1[C];145.1008:[C]1=[C][C]([C])C(=[C][C])[C]([C])[C]1[C];147.1185:[C]1=[C][C]([C])[C][C]2[C][C][C][C][C]12;158.107:[C]1=[C][C]([C])C(=[C])[C]2[C][C][C][C][C]12;159.1169:[C]1=[C][C]([C])C(=[C])[C]2[C][C][C][C][C]12;160.1199:[C]1=[C][C]([C])C(=[C])[C]2[C][C][C][C][C]12;161.0953:[C]1=[C][C]([C])C(=[C][C][C]=O)[C]([C])[C]1;171.1167:[C]1=[C][C]([C])C(=[C][C])[C]2[C][C][C][C][C]12;173.1335:[C]1=[C][C]([C])C(=[C][C])[C]2[C][C][C][C][C]12;174.1391:[C]1=[C][C]([C])C(=[C])[C]2[C][C][C]([C])[C][C]12;175.1121:[C]1=[C][C]([C])C(=[C][C][C]=O)[C]([C])[C]1[C];175.1487:[C]1=[C][C]([C])C(=[C])[C]2[C][C][C]([C])[C][C]12;177.1282:[C]1=[C][C]([C])C(=[C][C][C]=O)[C]([C])[C]1[C];193.1595:[C]1[C][C]([C])[C][C][C]1C(=[C][C][C]=O)[C][C];199.1477:[C]1=[C][C]([C])C(=[C][C][C])[C]2[C][C][C]([C])[C][C]12;200.1528:[C]1=[C][C]([C])C(=[C][C][C])[C]2[C][C][C]([C])[C][C]12;201.1633:[C]1=[C][C]([C])C(=[C][C][C])[C]2[C][C][C]([C])[C][C]12;217.1594:[C]1=[C][C]([C])C(=[C][C][C]=O)[C]2[C][C][C]([C])[C][C]12 234.161979944 CNP0138739 C15H22O2 43.0179:[C2HO+H]+H+;59.0481:[C3H4O+2H]+H+;79.055:[C6H7]+;81.0702:[C6H9]+;91.0546:[C7H8-H]+;92.0576:[C7H8]+;93.0707:[C7H8]+H+;95.0492:[C6H6O]+H+;95.0865:[C7H12-H]+;97.1022:[C7H12]+H+;103.0562:[C8H9-2H]+;105.0445:[C7H7O-2H]+;105.0697:[C8H9]+;106.0406:[C7H7O-H]+;107.0859:[C8H11]+;111.0827:[C7H9O+H]+H+;117.0696:[C9H10-H]+;119.0852:[C9H11]+;121.1013:[C9H14-H]+;123.1178:[C9H14]+H+;125.0952:[C8H10O+2H]+H+;131.0851:[C10H12-H]+;133.1007:[C10H13]+;136.1213:[C10H15]+H+;144.0913:[C11H14-2H]+;145.1008:[C11H14-H]+;147.1185:[C11H15]+;158.107:[C12H16-2H]+;159.1169:[C12H16-H]+;160.1199:[C12H16]+;161.0953:[C11H12O]+H+;171.1167:[C13H17-2H]+;173.1335:[C13H17]+;174.1391:[C13H19-H]+;175.1121:[C12H14O]+H+;175.1487:[C13H19]+;177.1282:[C12H14O+2H]+H+;193.1595:[C13H18O+2H]+H+;199.1477:[C15H19]+;200.1528:[C15H19]+H+;201.1633:[C15H19+H]+H+;217.1594:[C15H20O]+H+ UHFFFAOYSA ORLOYGDCENCRMS 614.6320669880048 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;103.0562_34.6;105.0445_28.6;105.0697_93.2;106.0406_27.3;107.0859_233.1;111.0827_32.6;117.0696_86.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;131.0851_93.2;133.1007_126.5;136.1213_32.0;144.0913_39.3;145.1008_36.6;147.1185_44.0;158.107_39.3;159.1169_999.0;160.1199_159.8;161.0953_32.6;171.1167_42.0;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 42 63 722 722_CNP0138739 0.9207763996024908 0.8376443963967739 InChI=1S/C15H22O2/c1-10(6-8-14-15(3,4)17-14)12-7-5-11(2)13(16)9-12/h5,7,9-10,14,16H,6,8H2,1-4H3 1056.0;708.0;1572.0;1268.0;808.0;908.0;1572.0;896.0;1572.0;1772.0;1672.0;448.0;1572.0;796.0;908.0;708.0;808.0;1572.0;1672.0;1572.0;908.0;708.0;808.0;348.0;1672.0;448.0;908.0;808.0;708.0;808.0;1168.0;1068.0;1068.0;1168.0;1056.0;2144.0;808.0;2044.0;708.0;1224.0;1280.0;1180.0;1080.0;360.0 2 43.0179:[C]([C])[O];59.0481:[C]([C])([C])[O];79.055:[c]([c])c([c])[C][C];81.0702:[C]([C])[C][C]([C])[C];91.0546:[c]1[c]c([C])[c][c][c]1;92.0576:[c]1[c]c([C])[c][c][c]1;93.0707:[c]([c])c([c])[C]([C])[C];95.0492:[c]1[c][c]c([c][c]1)[O];95.0865:[C][C][C]([C])c([c])[c];97.1022:[C][C][C]([C])c([c])[c];105.0697:[c]([c][c][C])c([c])[C][C];106.0406:[c]1[c]c([C])c([c][c]1)[O];107.0859:[c]([c][c][C])[c][C]([C])[C];111.0827:[C]([C][C])[C]1C([C])([C])O1;115.054:[c]1[c]c([C])[c][c]c1[C][C];117.0696:[c]1[c]c([C])[c][c]c1[C][C];119.0852:[c]1[c]c([C])[c][c]c1[C][C];121.1013:[c]([c][c][C])c([c])[C]([C])[C];123.1178:[c]([c][c][C])[c][C]([C])[C][C];125.0952:[C]([C][C][c])[C]1C([C])([C])O1;129.0699:[c]1[c]c([C])[c][c]c1[C]([C])[C];131.0851:[c]1[c]c([C])[c][c]c1[C]([C])[C];133.1007:[c]1[c]c([C])[c][c]c1[C]([C])[C];135.08:[c]1[c]c([C])c([c]c1[C][C])[O];136.1213:[c]([c][c][C])c([c])[C]([C])[C][C];137.0939:[c]1[c]c([C])c([c]c1[C][C])[O];143.0852:[c]1[c]c([C])[c][c]c1[C]([C])[C][C];144.0913:[c]1[c]c([C])[c][c]c1[C]([C])[C][C];145.1008:[c]1[c]c([C])[c][c]c1[C]([C])[C][C];147.1185:[c]1[c]c([C])[c][c]c1[C]([C])[C][C];157.1013:[c]1[c]c([C])[c][c]c1[C]([C])[C][C][C];158.107:[c]1[c]c([C])[c][c]c1[C]([C])[C][C][C];159.1169:[c]1[c]c([C])[c][c]c1[C]([C])[C][C][C];160.1199:[c]1[c]c([C])[c][c]c1[C]([C])[C][C][C];161.0953:[c]1[c]c([C])c([c]c1[C][C][C][C])[O];174.1391:[c]([c][c][C])[c][C]([C])[C][C][C][C]([C])[C];175.1121:[c]1[c]c([C])c([c]c1[C]([C])[C][C][C])[O];175.1487:[c]([c][c][C])[c][C]([C])[C][C][C][C]([C])[C];177.1282:[c]1[c]c([C])c([c]c1[C]([C])[C][C][C])[O];193.1595:[c]([c][c][C])[c][C]([C])[C][C][C]1C([C])([C])O1;199.1477:[c]1[c]c([C])[c][c]c1[C]([C])[C][C][C][C]([C])[C];200.1528:[c]1[c]c([C])[c][c]c1[C]([C])[C][C][C][C]([C])[C];201.1633:[c]1[c]c([C])[c][c]c1[C]([C])[C][C][C][C]([C])[C];217.1594:[c]1[c]c([C])[c][c]c1[C]([C])[C][C][C]2C([C])([C])O2 234.161979944 CNP0122170 C15H22O2 43.0179:[C2H3O]+;59.0481:[C3H6O]+H+;79.055:[C6H7]+;81.0702:[C6H11-2H]+;91.0546:[C7H5+H]+H+;92.0576:[C7H5+2H]+H+;93.0707:[C7H9]+;95.0492:[C6H4O+2H]+H+;95.0865:[C7H10]+H+;97.1022:[C7H10+2H]+H+;105.0697:[C8H10-H]+;106.0406:[C7H7O-H]+;107.0859:[C8H11]+;111.0827:[C7H12O-H]+;115.054:[C9H9-2H]+;117.0696:[C9H9]+;119.0852:[C9H9+H]+H+;121.1013:[C9H12]+H+;123.1178:[C9H13+H]+H+;125.0952:[C8H12O]+H+;129.0699:[C10H11-2H]+;131.0851:[C10H11]+;133.1007:[C10H11+H]+H+;135.08:[C9H11O]+;136.1213:[C10H14+H]+H+;137.0939:[C9H11O+H]+H+;143.0852:[C11H13-2H]+;144.0913:[C11H13-H]+;145.1008:[C11H13]+;147.1185:[C11H13+H]+H+;157.1013:[C12H14-H]+;158.107:[C12H14]+;159.1169:[C12H14]+H+;160.1199:[C12H14+H]+H+;161.0953:[C11H13O]+;174.1391:[C13H20-2H]+;175.1121:[C12H16O-H]+;175.1487:[C13H20-H]+;177.1282:[C12H16O]+H+;193.1595:[C13H20O]+H+;199.1477:[C15H21-2H]+;200.1528:[C15H21-H]+;201.1633:[C15H21]+;217.1594:[C15H20O]+H+ UHFFFAOYSA BQAQGBHVNVLESL 614.039420928613 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0697_93.2;106.0406_27.3;107.0859_233.1;111.0827_32.6;115.054_79.9;117.0696_86.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;129.0699_133.2;131.0851_93.2;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;143.0852_38.0;144.0913_39.3;145.1008_36.6;147.1185_44.0;157.1013_239.8;158.107_39.3;159.1169_999.0;160.1199_159.8;161.0953_32.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 44 63 722 722_CNP0122170 0.9330084595756173 0.8376443963967739 InChI=1S/C15H22O2/c1-10-5-7-12(13(16)9-10)11(2)6-8-14-15(3,4)17-14/h5,7,9,11,14,16H,6,8H2,1-4H3 1056.0;708.0;1572.0;1268.0;808.0;908.0;1572.0;896.0;1572.0;1772.0;1672.0;448.0;1572.0;796.0;908.0;708.0;808.0;1572.0;1672.0;1572.0;908.0;708.0;808.0;348.0;1672.0;448.0;908.0;808.0;708.0;808.0;1168.0;1068.0;1068.0;1168.0;1056.0;2144.0;808.0;2044.0;708.0;1224.0;1280.0;1180.0;1080.0;360.0 2 43.0179:[C]([C])[O];59.0481:[C]([C])([C])[O];79.055:[c]([c]c([C])[c])[c];81.0702:[C]([C])[C][C]([C])[C];91.0546:[c]1[c]c([C])[c][c][c]1;92.0576:[c]1[c]c([C])[c][c][c]1;93.0707:[c]([c][c][C])[c][C][C];95.0492:[c]1[c][c][c]c([c]1)[O];95.0865:[c]([c])[c][C]([C])[C][C];97.1022:[c]([c])[c][C]([C])[C][C];105.0697:[c]([c]c([C])[c])[c][C][C];106.0406:[c]1[c]c([C])[c]c([c]1)[O];107.0859:[c]([c][c][C])[c][C]([C])[C];111.0827:[C]([C][C])[C]1C([C])([C])O1;115.054:[c]1[c]c([C])[c][c]c1[C][C];117.0696:[c]1[c]c([C])[c][c]c1[C][C];119.0852:[c]1[c]c([C])[c][c]c1[C][C];121.1013:[c]([c]c([C])[c])[c][C]([C])[C];123.1178:[c]([c][c][C])[c][C]([C])[C][C];125.0952:[C]([C][C][c])[C]1C([C])([C])O1;129.0699:[c]1[c]c([C])[c][c]c1[C]([C])[C];131.0851:[c]1[c]c([C])[c][c]c1[C]([C])[C];133.1007:[c]1[c]c([C])[c][c]c1[C]([C])[C];135.08:[c]1[c]c([C])[c]c(c1[C][C])[O];136.1213:[c]([c]c([C])[c])[c][C]([C])[C][C];137.0939:[c]1[c]c([C])[c]c(c1[C][C])[O];143.0852:[c]1[c]c([C])[c][c]c1[C]([C])[C][C];144.0913:[c]1[c]c([C])[c][c]c1[C]([C])[C][C];145.1008:[c]1[c]c([C])[c][c]c1[C]([C])[C][C];147.1185:[c]1[c]c([C])[c][c]c1[C]([C])[C][C];157.1013:[c]1[c]c([C])[c][c]c1[C]([C])[C][C][C];158.107:[c]1[c]c([C])[c][c]c1[C]([C])[C][C][C];159.1169:[c]1[c]c([C])[c][c]c1[C]([C])[C][C][C];160.1199:[c]1[c]c([C])[c][c]c1[C]([C])[C][C][C];161.0953:[c]1[c][c][c]c(c1[C]([C])[C][C][C])[O];174.1391:[c]([c][c][C])[c][C]([C])[C][C][C][C]([C])[C];175.1121:[c]1[c]c([C])[c]c(c1[C]([C])[C][C][C])[O];175.1487:[c]([c][c][C])[c][C]([C])[C][C][C][C]([C])[C];177.1282:[c]1[c]c([C])[c]c(c1[C]([C])[C][C][C])[O];193.1595:[c]([c][c][C])[c][C]([C])[C][C][C]1C([C])([C])O1;199.1477:[c]1[c]c([C])[c][c]c1[C]([C])[C][C][C][C]([C])[C];200.1528:[c]1[c]c([C])[c][c]c1[C]([C])[C][C][C][C]([C])[C];201.1633:[c]1[c]c([C])[c][c]c1[C]([C])[C][C][C][C]([C])[C];217.1594:[c]1[c]c([C])[c][c]c1[C]([C])[C][C][C]2C([C])([C])O2 234.161979944 CNP0315984 C15H22O2 43.0179:[C2H3O]+;59.0481:[C3H6O]+H+;79.055:[C6H6]+H+;81.0702:[C6H11-2H]+;91.0546:[C7H5+H]+H+;92.0576:[C7H5+2H]+H+;93.0707:[C7H9]+;95.0492:[C6H4O+2H]+H+;95.0865:[C7H10]+H+;97.1022:[C7H10+2H]+H+;105.0697:[C8H10-H]+;106.0406:[C7H7O-H]+;107.0859:[C8H11]+;111.0827:[C7H12O-H]+;115.054:[C9H9-2H]+;117.0696:[C9H9]+;119.0852:[C9H9+H]+H+;121.1013:[C9H12]+H+;123.1178:[C9H13+H]+H+;125.0952:[C8H12O]+H+;129.0699:[C10H11-2H]+;131.0851:[C10H11]+;133.1007:[C10H11+H]+H+;135.08:[C9H11O]+;136.1213:[C10H14+H]+H+;137.0939:[C9H11O+H]+H+;143.0852:[C11H13-2H]+;144.0913:[C11H13-H]+;145.1008:[C11H13]+;147.1185:[C11H13+H]+H+;157.1013:[C12H14-H]+;158.107:[C12H14]+;159.1169:[C12H14]+H+;160.1199:[C12H14+H]+H+;161.0953:[C11H13O]+;174.1391:[C13H20-2H]+;175.1121:[C12H16O-H]+;175.1487:[C13H20-H]+;177.1282:[C12H16O]+H+;193.1595:[C13H20O]+H+;199.1477:[C15H21-2H]+;200.1528:[C15H21-H]+;201.1633:[C15H21]+;217.1594:[C15H20O]+H+ UHFFFAOYSA UQPUIYSLIAOKCT 614.039420928613 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0697_93.2;106.0406_27.3;107.0859_233.1;111.0827_32.6;115.054_79.9;117.0696_86.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;129.0699_133.2;131.0851_93.2;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;143.0852_38.0;144.0913_39.3;145.1008_36.6;147.1185_44.0;157.1013_239.8;158.107_39.3;159.1169_999.0;160.1199_159.8;161.0953_32.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 44 63 722 722_CNP0315984 0.9327723544971509 0.8310421092606339 InChI=1S/C15H22O2/c1-12-6-8-13(9-7-12)15(4,17)11-5-10-14(2,3)16/h5-10,16-17H,11H2,1-4H3 796.0;348.0;896.0;708.0;348.0;348.0;448.0;1572.0;1772.0;1672.0;908.0;708.0;808.0;708.0;908.0;708.0;808.0;348.0;448.0;1172.0;1072.0;972.0;972.0;1172.0;908.0;708.0;708.0;808.0;908.0;696.0;348.0;448.0;1784.0;720.0;820.0;920.0;360.0 2 43.0179:[C]([C])[O];59.0481:[C]([C])([C])[O];79.055:[c]1[c][c][c][c][c]1;81.0702:[C](=[C][C])[C]([C])[C];91.0546:[c]1[c]c([C])[c][c][c]1;92.0576:[c]1[c]c([C])[c][c][c]1;93.0707:[c]1[c]c([C])[c][c][c]1;95.0492:[c]([c])c([c])[C]([C])[O];106.0406:[c]([c])c([c][c])[C]([C])[O];111.0827:[c]([c])c([c])C([C])([C])[O];115.054:[c]1[c]c([C])[c][c]c1[C][C];117.0696:[c]1[c]c([C])[c][c]c1[C][C];119.0852:[c]1[c]c([C])[c][c]c1[C][C];125.0952:[C](=[C][C][C]([C])[O])[C]([C])[C];129.0699:[c]1[c]c([C])[c][c]c1[C]([C])[C];131.0851:[c]1[c]c([C])[c][c]c1[C]([C])[C];133.1007:[c]1[c]c([C])[c][c]c1[C]([C])[C];135.08:[c]1[c]c([C])[c][c]c1[C]([C])[O];137.0939:[c]1[c]c([C])[c][c]c1[C]([C])[O];142.0756:[c]1[c]c([C])[c][c]c1[C]([C])[C][C];143.0852:[c]1[c]c([C])[c][c]c1[C]([C])[C][C];144.0913:[c]1[c]c([C])[c][c]c1[C]([C])[C][C];145.1008:[c]1[c]c([C])[c][c]c1[C]([C])[C][C];147.1185:[c]1[c]c([C])[c][c]c1[C]([C])[C][C];155.0855:[c]1[c]c([C])[c][c]c1[C]([C])[C][C]=[C];157.1013:[c]1[c]c([C])[c][c]c1[C]([C])[C][C]=[C];158.107:[c]1[c]c([C])[c][c]c1[C]([C])[C][C]=[C];159.1169:[c]1[c]c([C])[c][c]c1[C]([C])[C][C]=[C];160.1199:[c]1[c]c([C])[c][c]c1[C]([C])[C][C]=[C];161.0953:[c]1[c][c][c][c]c1C([C])([C][C]=[C])[O];175.1121:[c]1[c]c([C])[c][c]c1C([C])([C][C]=[C])[O];177.1282:[c]1[c]c([C])[c][c]c1C([C])([C][C]=[C])[O];193.1595:[c]([c][c][C])[c]C([C])([C][C]=[C][C]([C])[C])[O];199.1477:[c]1[c]c([C])[c][c]c1[C]([C])[C][C]=[C][C]([C])[C];200.1528:[c]1[c]c([C])[c][c]c1[C]([C])[C][C]=[C][C]([C])[C];201.1633:[c]1[c]c([C])[c][c]c1[C]([C])[C][C]=[C][C]([C])[C];217.1594:[c]1[c]c([C])[c][c]c1C([C])([C][C]=[C][C]([C])[C])[O] 234.161979944 CNP0137447 C15H22O2 43.0179:[C2H4O-H]+;59.0481:[C3H7O]+;79.055:[C6H4+2H]+H+;81.0702:[C6H9]+;91.0546:[C7H7]+;92.0576:[C7H7]+H+;93.0707:[C7H7+H]+H+;95.0492:[C6H7O]+;106.0406:[C7H8O-2H]+;111.0827:[C7H9O+H]+H+;115.054:[C9H9-2H]+;117.0696:[C9H9]+;119.0852:[C9H9+H]+H+;125.0952:[C8H13O]+;129.0699:[C10H11-2H]+;131.0851:[C10H11]+;133.1007:[C10H11+H]+H+;135.08:[C9H11O]+;137.0939:[C9H11O+H]+H+;142.0756:[C11H12-2H]+;143.0852:[C11H12-H]+;144.0913:[C11H12]+;145.1008:[C11H12]+H+;147.1185:[C11H12+2H]+H+;155.0855:[C12H13-2H]+;157.1013:[C12H13]+;158.107:[C12H13]+H+;159.1169:[C12H13+H]+H+;160.1199:[C12H13+2H]+H+;161.0953:[C11H12O]+H+;175.1121:[C12H15O]+;177.1282:[C12H15O+H]+H+;193.1595:[C13H18O+2H]+H+;199.1477:[C15H18]+H+;200.1528:[C15H18+H]+H+;201.1633:[C15H18+2H]+H+;217.1594:[C15H20O]+H+ UHFFFAOYSA SPZUMECVMNZCHK 609.1995812695419 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;106.0406_27.3;111.0827_32.6;115.054_79.9;117.0696_86.6;119.0852_193.1;125.0952_73.3;129.0699_133.2;131.0851_93.2;133.1007_126.5;135.08_34.6;137.0939_28.6;142.0756_47.3;143.0852_38.0;144.0913_39.3;145.1008_36.6;147.1185_44.0;155.0855_28.0;157.1013_239.8;158.107_39.3;159.1169_999.0;160.1199_159.8;161.0953_32.6;175.1121_36.0;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 37 63 722 722_CNP0137447 0.9227390531178393 0.8292329581674535 InChI=1S/C15H22O2/c1-14(2,17)12-6-8-15(3)7-4-5-11(10-16)13(15)9-12/h5,9-10,12,17H,4,6-8H2,1-3H3 796.0;348.0;1492.0;1156.0;1244.0;1144.0;1044.0;1144.0;1144.0;1308.0;1244.0;1408.0;1044.0;1308.0;1044.0;1044.0;1244.0;1044.0;1044.0;1144.0;1392.0;1244.0;1044.0;696.0;1156.0;1044.0;896.0;796.0;696.0;1291.0;1191.0;1091.0;1091.0;696.0;1520.0;1420.0;348.0;1320.0;448.0;896.0;1203.0;1103.0;1103.0;360.0 2 43.0179:[C]([C])[O];59.0481:[C]([C])([C])[O];79.055:[C]([C])[C]([C])[C]=[C];81.0702:[C][C][C][C]([C])[C];91.0546:[C]1[C][C][C]=[C][C]1[C];92.0576:[C]1[C][C][C]=[C][C]1[C];93.0707:[C]1[C][C][C]=[C][C]1[C];95.0492:[C]([C])=C([C]=O)[C]=[C];95.0865:[C]1[C][C][C]=[C][C]1[C];97.1022:[C][C][C][C]([C])[C][C];103.0562:[C]=1[C][C][C]([C])C(=[C])[C]1;105.0445:[C]=1[C][C][C][C]C1[C]=O;105.0697:[C]=1[C][C][C]([C])C(=[C])[C]1;106.0406:[C]=1[C][C][C][C]C1[C]=O;107.0859:[C]1[C][C][C]=[C]C1([C])[C];111.0827:[C]([C])([C]=[C])C([C])([C])[O];117.0696:[C]=1[C][C]C([C])([C])C(=[C])[C]1;119.0852:[C]=1[C][C]C([C])([C])C(=[C])[C]1;121.1013:[C]([C])C1([C])[C][C][C][C]=[C]1;123.1178:[C]([C])C1([C])[C][C][C][C]=[C]1;125.0952:[C][C][C]([C]=[C])C([C])([C])[O];131.0851:[C]=1[C][C]C([C])([C][C])C(=[C])[C]1;133.1007:[C]=1[C][C]C([C])([C][C])C(=[C])[C]1;135.08:[C]=1[C][C][C]([C])C(=[C])C1[C]=O;136.1213:[C]1[C][C]([C]=[C][C]1[C])[C]([C])[C];137.0939:[C]1[C][C]([C]=[C][C]1[C])[C]([C])[O];144.0913:[C]=1[C][C]C2([C])[C][C][C][C]=C2[C]1;145.1008:[C]=1[C][C]C2([C])[C][C][C][C]=C2[C]1;147.1185:[C]=1[C][C]C2([C])[C][C][C][C]=C2[C]1;157.1013:[C]=1[C][C]C2([C])[C][C][C][C]=C2C1[C];158.107:[C]=1[C][C]C2([C])[C][C][C][C]=C2C1[C];159.1169:[C]=1[C][C]C2([C])[C][C][C][C]=C2C1[C];160.1199:[C]=1[C][C]C2([C])[C][C][C][C]=C2C1[C];161.0953:[C]=1[C][C][C]2[C][C][C][C]=C2C1[C]=O;173.1335:[C][C][C]C1([C])[C][C][C]([C]=[C]1)[C]([C])[C];174.1391:[C][C][C]C1([C])[C][C][C]([C]=[C]1)[C]([C])[C];175.1121:[C]=1[C][C]C2([C])[C][C][C][C]=C2C1[C]=O;175.1487:[C][C][C]C1([C])[C][C][C]([C]=[C]1)[C]([C])[C];177.1282:[C]=1[C][C]C2([C])[C][C][C][C]=C2C1[C]=O;193.1595:[C]=1[C][C]C2([C])[C][C][C]([C]=C2[C]1)[C]([C])[O];199.1477:[C]=1[C][C]C2([C])[C][C][C]([C]=C2C1[C])[C]([C])[C];200.1528:[C]=1[C][C]C2([C])[C][C][C]([C]=C2C1[C])[C]([C])[C];201.1633:[C]=1[C][C]C2([C])[C][C][C]([C]=C2C1[C])[C]([C])[C];217.1594:[C]=1[C][C]C2([C])[C][C][C]([C]=C2C1[C]=O)[C]([C])[C] 234.161979944 CNP0285718 C15H22O2 43.0179:[C2H4O-H]+;59.0481:[C3H7O]+;79.055:[C6H8-H]+;81.0702:[C6H10-H]+;91.0546:[C7H9-2H]+;92.0576:[C7H9-H]+;93.0707:[C7H9]+;95.0492:[C6H5O+H]+H+;95.0865:[C7H9+H]+H+;97.1022:[C7H12]+H+;103.0562:[C8H9-2H]+;105.0445:[C7H6O-H]+;105.0697:[C8H9]+;106.0406:[C7H6O]+;107.0859:[C8H11]+;111.0827:[C7H11O]+;117.0696:[C9H11-2H]+;119.0852:[C9H11]+;121.1013:[C9H13]+;123.1178:[C9H13+H]+H+;125.0952:[C8H13O]+;131.0851:[C10H13-2H]+;133.1007:[C10H13]+;135.08:[C9H10O]+H+;136.1213:[C10H14+H]+H+;137.0939:[C9H13O]+;144.0913:[C11H14-2H]+;145.1008:[C11H14-H]+;147.1185:[C11H14]+H+;157.1013:[C12H15-2H]+;158.107:[C12H15-H]+;159.1169:[C12H15]+;160.1199:[C12H15]+H+;161.0953:[C11H12O]+H+;173.1335:[C13H19-2H]+;174.1391:[C13H19-H]+;175.1121:[C12H15O]+;175.1487:[C13H19]+;177.1282:[C12H15O+H]+H+;193.1595:[C13H18O+2H]+H+;199.1477:[C15H20-H]+;200.1528:[C15H20]+;201.1633:[C15H20]+H+;217.1594:[C15H20O]+H+ UHFFFAOYSA MGSBZASXLQIZDP 607.8733739978076 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;103.0562_34.6;105.0445_28.6;105.0697_93.2;106.0406_27.3;107.0859_233.1;111.0827_32.6;117.0696_86.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;131.0851_93.2;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;144.0913_39.3;145.1008_36.6;147.1185_44.0;157.1013_239.8;158.107_39.3;159.1169_999.0;160.1199_159.8;161.0953_32.6;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 44 63 722 722_CNP0285718 0.916405769352683 0.8271967024684486 InChI=1S/C15H22O2/c1-9-11-6-14(3,8-16)7-12(11)13(17)10(2)15(9)4-5-15/h12-13,16-17H,2,4-8H2,1,3H3 1044.0;696.0;1156.0;1492.0;1420.0;1060.0;960.0;796.0;1060.0;1244.0;1044.0;1508.0;1144.0;960.0;1256.0;1056.0;1156.0;1060.0;1256.0;1156.0;1056.0;1256.0;1144.0;796.0;1256.0;1156.0;1056.0;1044.0;1144.0;1156.0;1056.0;1056.0;1056.0;796.0;1044.0;1144.0;1244.0;796.0;696.0;1256.0;720.0;820.0;920.0;360.0 2 43.0179:[C][C][O];59.0481:[C]([C])[C][O];79.055:[C]1[C][C]1C(=[C])[C];81.0702:C([C])(=[C])[C]([C])[C];91.0546:[C]1[C]C([C])([C][C]1)[C];92.0576:[C]1[C]C1([C][C])[C]=[C];93.0707:[C]1[C]C1([C][C])[C]=[C];95.0492:[C]1[C][C]1C(=[C])[C][O];95.0865:[C]1[C]C1([C][C])[C]=[C];103.0562:[C]([C])=C1[C][C]([C])[C][C]1;105.0697:[C]([C])=C1[C][C]([C])[C][C]1;106.0406:[C]1[C]C1([C])C(=[C])[C][O];107.0859:[C]([C])=C1[C][C]([C])[C][C]1;111.0827:[C]1[C]C([C])([C][C]1)[C][O];117.0696:[C]([C])=C1[C]C([C])([C][C]1)[C];119.0852:[C]([C])=C1[C]C([C])([C][C]1)[C];121.1013:[C]([C])=C1[C]C([C])([C][C]1)[C];125.0952:[C]1[C]C1([C][C])C(=[C])[C][O];128.0619:[C]1[C]C12C([C])=[C][C][C]C2=[C];129.0699:[C]1[C]C12C([C])=[C][C][C]C2=[C];131.0851:[C]1[C]C12C([C])=[C][C][C]C2=[C];133.1007:[C]1[C]C12C([C])=[C][C][C]C2=[C];135.08:[C]1[C]C12[C]=[C][C][C](C2=[C])[O];137.0939:[C]([C])=C1[C]C([C])([C][C]1)[C][O];142.0756:[C]1[C]C12C([C])=[C][C]([C])[C]C2=[C];143.0852:[C]1[C]C12C([C])=[C][C]([C])[C]C2=[C];144.0913:[C]1[C]C12C([C])=[C][C]([C])[C]C2=[C];145.1008:[C]1[C][C]1C([C])=C2[C][C]([C])[C][C]2;147.1185:[C]1[C][C]1C([C])=C2[C][C]([C])[C][C]2;157.1013:[C]1[C]C12C([C])=C([C])[C]([C])[C]C2=[C];158.107:[C]1[C]C12C([C])=C([C])[C]([C])[C]C2=[C];159.1169:[C]1[C][C]1C([C])=C2[C]C([C])([C][C]2)[C];160.1199:[C]1[C][C]1C([C])=C2[C]C([C])([C][C]2)[C];161.0953:[C]1[C]C12C([C])=[C][C]([C])[C](C2=[C])[O];171.1167:[C]1[C]C1(C([C])=C2[C][C]([C])[C][C]2)[C]=[C];173.1335:[C]1[C]C1(C([C])=C2[C][C]([C])[C][C]2)[C]=[C];174.1391:[C]1[C]C1(C([C])=C2[C][C]([C])[C][C]2)[C]=[C];175.1121:[C]1[C]C12C([C])=C([C])[C]([C])[C](C2=[C])[O];177.1282:[C]1[C]C12C([C])=C([C])[C]([C])[C](C2=[C])[O];193.1595:[C]1[C][C]1C([C])=C2[C]C([C])([C][C]2[C][O])[C];199.1477:[C]1[C]C12C([C])=C3[C]C([C])([C][C]3[C]C2=[C])[C];200.1528:[C]1[C]C12C([C])=C3[C]C([C])([C][C]3[C]C2=[C])[C];201.1633:[C]1[C]C12C([C])=C3[C]C([C])([C][C]3[C]C2=[C])[C];217.1594:[C]1[C]C12C([C])=C3[C]C([C])([C][C]3[C](C2=[C])[O])[C] 234.161979944 CNP0202335 C15H22O2 43.0179:[C2H3O]+;59.0481:[C3H6O]+H+;79.055:[C6H5+H]+H+;81.0702:[C6H7+H]+H+;91.0546:[C7H8-H]+;92.0576:[C7H9-H]+;93.0707:[C7H9]+;95.0492:[C6H8O-H]+;95.0865:[C7H9+H]+H+;103.0562:[C8H9-2H]+;105.0697:[C8H9]+;106.0406:[C7H8O-2H]+;107.0859:[C8H9+H]+H+;111.0827:[C7H11O]+;117.0696:[C9H11-2H]+;119.0852:[C9H11]+;121.1013:[C9H11+H]+H+;125.0952:[C8H11O+H]+H+;128.0619:[C10H10-2H]+;129.0699:[C10H10-H]+;131.0851:[C10H10]+H+;133.1007:[C10H10+2H]+H+;135.08:[C9H9O+H]+H+;137.0939:[C9H14O-H]+;142.0756:[C11H12-2H]+;143.0852:[C11H12-H]+;144.0913:[C11H12]+;145.1008:[C11H13]+;147.1185:[C11H13+H]+H+;157.1013:[C12H14-H]+;158.107:[C12H14]+;159.1169:[C12H15]+;160.1199:[C12H15]+H+;161.0953:[C11H14O-H]+;171.1167:[C13H15]+;173.1335:[C13H15+H]+H+;174.1391:[C13H15+2H]+H+;175.1121:[C12H16O-H]+;177.1282:[C12H16O]+H+;193.1595:[C13H18O+2H]+H+;199.1477:[C15H18]+H+;200.1528:[C15H18+H]+H+;201.1633:[C15H18+2H]+H+;217.1594:[C15H20O]+H+ UHFFFAOYSA XUXXDJLUAMCRLH 606.3806865571012 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;103.0562_34.6;105.0697_93.2;106.0406_27.3;107.0859_233.1;111.0827_32.6;117.0696_86.6;119.0852_193.1;121.1013_46.0;125.0952_73.3;128.0619_51.3;129.0699_133.2;131.0851_93.2;133.1007_126.5;135.08_34.6;137.0939_28.6;142.0756_47.3;143.0852_38.0;144.0913_39.3;145.1008_36.6;147.1185_44.0;157.1013_239.8;158.107_39.3;159.1169_999.0;160.1199_159.8;161.0953_32.6;171.1167_42.0;173.1335_38.6;174.1391_57.9;175.1121_36.0;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 44 63 722 722_CNP0202335 0.9159019135031156 0.8224625442337954 InChI=1S/C15H22O2/c1-10-7-12(16)9-15(4)6-5-11(8-13(10)15)14(2,3)17/h7-8,11,17H,5-6,9H2,1-4H3 696.0;348.0;1492.0;1156.0;1244.0;1144.0;1044.0;1408.0;1144.0;1420.0;1903.0;1408.0;1244.0;1308.0;1044.0;1044.0;1539.0;1408.0;1308.0;1508.0;1308.0;1244.0;1044.0;696.0;1156.0;1044.0;1639.0;1244.0;1044.0;1291.0;1191.0;1091.0;1091.0;696.0;1156.0;1056.0;348.0;1056.0;448.0;696.0;1203.0;1103.0;1103.0;360.0 2 43.0179:[C]([C])=O;59.0481:[C]([C])([C])[O];79.055:[C](=[C])C([C])([C])[C];81.0702:[C][C][C][C]([C])[C];91.0546:[C]1[C][C][C]=[C][C]1[C];92.0576:[C]1[C][C][C]=[C][C]1[C];93.0707:[C]1[C][C][C]=[C][C]1[C];95.0492:C([C])([C][C]([C])[C])=O;95.0865:[C]1[C][C][C]=[C][C]1[C];97.1022:[C][C][C]([C])[C]([C])[C];103.0562:C1([C])=[C][C][C][C]([C])[C]1;105.0445:[C]1=[C]C([C][C]([C])[C]1)=O;105.0697:[C]1[C][C][C]=[C]C1([C])[C];106.0406:[C]1=[C]C([C][C]([C])[C]1)=O;107.0859:[C]1[C][C][C]=[C]C1([C])[C];111.0827:[C]([C])([C]=[C])C([C])([C])[O];117.0696:C1([C])=[C][C][C][C]([C])C1=[C];119.0852:[C]1[C][C][C]=C([C][C])[C]1[C];121.1013:[C]1[C][C][C]=C([C][C])[C]1[C];123.1178:[C]1[C][C][C]=C([C][C])[C]1[C];125.0952:[C]([C])[C]=[C][C]C([C])([C])[O];131.0851:[C]1[C][C][C]=C(C([C])=[C])[C]1[C];133.1007:[C]1[C][C][C]=C(C([C])=[C])[C]1[C];135.08:C1([C])=[C]C([C][C]([C])C1=[C])=O;136.1213:[C]1[C][C]([C]=[C][C]1[C])[C]([C])[C];137.0939:[C]1[C][C]([C]=[C][C]1[C])[C]([C])[O];144.0913:[C]([C])C1([C])[C][C][C]=C([C])C1=[C];145.1008:[C]1[C][C][C]=C(C([C])=[C])C1([C])[C];147.1185:[C]1[C][C][C]=C(C([C])=[C])C1([C])[C];157.1013:[C]1[C][C][C]=C2C([C])=[C][C][C]C12[C];158.107:[C]1[C][C][C]=C2C([C])=[C][C][C]C12[C];159.1169:[C]1[C][C][C]=C2C([C])=[C][C][C]C12[C];160.1199:[C]1[C][C][C]=C2C([C])=[C][C][C]C12[C];161.0953:[C]1[C][C][C]=C2[C]=[C]C([C]C12[C])=O;173.1335:[C]1[C][C]([C]=C(C([C])=[C])[C]1[C])[C]([C])[C];174.1391:[C]1[C][C]([C]=C(C([C])=[C])[C]1[C])[C]([C])[C];175.1121:[C]1[C][C][C]=C2C([C])=[C]C([C]C12[C])=O;175.1487:[C]1[C][C]([C]=C(C([C])=[C])[C]1[C])[C]([C])[C];177.1282:[C]1[C][C][C]=C2C([C])=[C]C([C]C12[C])=O;193.1595:[C]1[C][C]([C]=C(C([C])=[C])[C]1[C])C([C])([C])[O];199.1477:[C]1[C][C]([C]=C2C([C])=[C][C][C]C12[C])[C]([C])[C];200.1528:[C]1[C][C]([C]=C2C([C])=[C][C][C]C12[C])[C]([C])[C];201.1633:[C]1[C][C]([C]=C2C([C])=[C][C][C]C12[C])[C]([C])[C];217.1594:[C]1[C][C]([C]=C2C([C])=[C]C([C]C12[C])=O)[C]([C])[C] 234.161979944 CNP0358488 C15H22O2 43.0179:[C2H2O]+H+;59.0481:[C3H7O]+;79.055:[C6H8-H]+;81.0702:[C6H10-H]+;91.0546:[C7H9-2H]+;92.0576:[C7H9-H]+;93.0707:[C7H9]+;95.0492:[C6H8O-H]+;95.0865:[C7H9+H]+H+;97.1022:[C7H11+H]+H+;103.0562:[C8H9-2H]+;105.0445:[C7H6O-H]+;105.0697:[C8H11-2H]+;106.0406:[C7H6O]+;107.0859:[C8H11]+;111.0827:[C7H11O]+;117.0696:[C9H10-H]+;119.0852:[C9H12-H]+;121.1013:[C9H12]+H+;123.1178:[C9H12+2H]+H+;125.0952:[C8H12O]+H+;131.0851:[C10H13-2H]+;133.1007:[C10H13]+;135.08:[C9H10O]+H+;136.1213:[C10H14+H]+H+;137.0939:[C9H13O]+;144.0913:[C11H14-2H]+;145.1008:[C11H15-2H]+;147.1185:[C11H15]+;157.1013:[C12H15-2H]+;158.107:[C12H15-H]+;159.1169:[C12H15]+;160.1199:[C12H15]+H+;161.0953:[C11H12O]+H+;173.1335:[C13H18-H]+;174.1391:[C13H18]+;175.1121:[C12H15O]+;175.1487:[C13H18]+H+;177.1282:[C12H15O+H]+H+;193.1595:[C13H20O]+H+;199.1477:[C15H20-H]+;200.1528:[C15H20]+;201.1633:[C15H20]+H+;217.1594:[C15H20O]+H+ UHFFFAOYSA BCAFBFZQLANMLN 602.9102881475906 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;103.0562_34.6;105.0445_28.6;105.0697_93.2;106.0406_27.3;107.0859_233.1;111.0827_32.6;117.0696_86.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;131.0851_93.2;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;144.0913_39.3;145.1008_36.6;147.1185_44.0;157.1013_239.8;158.107_39.3;159.1169_999.0;160.1199_159.8;161.0953_32.6;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 44 63 722 722_CNP0358488 0.9136886211909707 0.820287008484809 InChI=1S/C15H22O2/c1-9(2)12-5-4-11(8-16)13-7-15(17)10(3)6-14(12)13/h6-7,9,11-12,16-17H,4-5,8H2,1-3H3 796.0;696.0;2020.0;1572.0;1256.0;2020.0;1920.0;1572.0;1244.0;1044.0;796.0;2120.0;696.0;1920.0;1244.0;1772.0;1572.0;1672.0;1772.0;1772.0;1572.0;1144.0;1672.0;1572.0;1256.0;1156.0;1056.0;1056.0;1256.0;1156.0;1056.0;1056.0;1156.0;696.0;1156.0;1056.0;1156.0;796.0;1256.0;696.0;1224.0;720.0;820.0;920.0;360.0 2 43.0179:[C][C][O];59.0481:[C]([C])[C][O];79.055:[c]([C])[c][c][c][c];81.0702:[C]([C])([C])[C][c][c];91.0546:c1([C])[c][c][c][c][c]1;92.0576:[C]([C])([C])[C][c][c][c];93.0707:[C]([C])([C])[C][c][c][c];95.0492:c([C])([c][c])c([c])[O];95.0865:[C]([C][C])[C][C]([C])[C];97.1022:[C]([C][C])[C][C]([C])[C];105.0445:c1([C])[c][c][c][c]c1[O];105.0697:[C]([C])([C])[C]([C])[c][c][c];106.0406:c1([C])[c][c][c][c]c1[O];107.0859:[C]([C])([C])[C]([C])[c][c][c];111.0827:[C]([C][C][C][O])[C][C][C];119.0852:[C]1[C][C][c][c][C]1[C]([C])[C];121.1013:[C]1[C][C][c][c][C]1[C]([C])[C];123.1178:[C]1[C][C][c][c][C]1[C]([C])[C];125.0952:[C]1[C][C]([C][O])c([c])[c][C]1;131.0851:[C]1[C][C][c]c([c])[C]1[C]([C])[C];133.1007:[C]1[C][C][c]c([c])[C]1[C]([C])[C];135.08:c1([C])[c]c([C][C])[c][c]c1[O];136.1213:[C]1[C][C]c([c])[c][C]1[C]([C])[C];137.0939:[C]1[C][C]([C][O])[c][c][C]1[C][C];142.0756:[C]([C])([C])[C]c1[c]c([C])[c][c][c]1;143.0852:[C]([C])([C])[C]c1[c]c([C])[c][c][c]1;144.0913:[C]([C])([C])[C]c1[c]c([C])[c][c][c]1;145.1008:[C]([C])([C])[C]c1[c]c([C])[c][c][c]1;147.1185:[C]([C])([C])[C]c1[c]c([C])[c][c][c]1;157.1013:[C]([C])([C])[C]([C])c1[c]c([C])[c][c][c]1;158.107:[C]([C])([C])[C]([C])c1[c]c([C])[c][c][c]1;159.1169:[C]([C])([C])[C]([C])c1[c]c([C])[c][c][c]1;160.1199:[C]([C])([C])[C]([C])c1[c]c([C])[c][c][c]1;161.0953:[C]1[C][C]c2[c]c(c([C])[c]c2[C]1)[O];171.1167:[C]([C])[C]([C]([C])[C])c1[c]c([C])[c][c][c]1;173.1335:[C]([C])[C]([C]([C])[C])c1[c]c([C])[c][c][c]1;174.1391:[C]([C])[C]([C]([C])[C])c1[c]c([C])[c][c][c]1;175.1121:[C]([C])([C])[C]([C])c1[c]c([C])c([c][c]1)[O];175.1487:[C]([C])[C]([C]([C])[C])c1[c]c([C])[c][c][c]1;177.1282:[C]([C])([C])[C]([C])c1[c]c([C])c([c][c]1)[O];193.1595:[C]1[C][C]([C][O])[c]c([c][c][C])[C]1[C]([C])[C];199.1477:[C]1[C][C]([C])c2[c][c]c([C])[c]c2[C]1[C]([C])[C];200.1528:[C]1[C][C]([C])c2[c][c]c([C])[c]c2[C]1[C]([C])[C];201.1633:[C]1[C][C]([C])c2[c][c]c([C])[c]c2[C]1[C]([C])[C];217.1594:[C]1[C][C]([C])c2[c]c(c([C])[c]c2[C]1[C]([C])[C])[O] 234.161979944 CNP0231576 C15H22O2 43.0179:[C2H4O-H]+;59.0481:[C3H6O]+H+;79.055:[C6H5+H]+H+;81.0702:[C6H9]+;91.0546:[C7H4+2H]+H+;92.0576:[C7H9-H]+;93.0707:[C7H9]+;95.0492:[C6H6O]+H+;95.0865:[C7H13-2H]+;97.1022:[C7H13]+;105.0445:[C7H6O-H]+;105.0697:[C8H11-2H]+;106.0406:[C7H6O]+;107.0859:[C8H11]+;111.0827:[C7H13O-2H]+;119.0852:[C9H13-2H]+;121.1013:[C9H13]+;123.1178:[C9H13+H]+H+;125.0952:[C8H10O+2H]+H+;131.0851:[C10H13-2H]+;133.1007:[C10H13]+;135.08:[C9H9O+H]+H+;136.1213:[C10H14+H]+H+;137.0939:[C9H13O]+;142.0756:[C11H12-2H]+;143.0852:[C11H12-H]+;144.0913:[C11H12]+;145.1008:[C11H12]+H+;147.1185:[C11H12+2H]+H+;157.1013:[C12H14-H]+;158.107:[C12H14]+;159.1169:[C12H14]+H+;160.1199:[C12H14+H]+H+;161.0953:[C11H12O]+H+;171.1167:[C13H16-H]+;173.1335:[C13H16]+H+;174.1391:[C13H16+H]+H+;175.1121:[C12H16O-H]+;175.1487:[C13H16+2H]+H+;177.1282:[C12H16O]+H+;193.1595:[C13H20O]+H+;199.1477:[C15H18]+H+;200.1528:[C15H18+H]+H+;201.1633:[C15H18+2H]+H+;217.1594:[C15H20O]+H+ UHFFFAOYSA DXCLZSITICUANS 601.3155007685267 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0445_28.6;105.0697_93.2;106.0406_27.3;107.0859_233.1;111.0827_32.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;131.0851_93.2;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;142.0756_47.3;143.0852_38.0;144.0913_39.3;145.1008_36.6;147.1185_44.0;157.1013_239.8;158.107_39.3;159.1169_999.0;160.1199_159.8;161.0953_32.6;171.1167_42.0;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 45 63 722 722_CNP0231576 0.9212753302788629 0.8132401627258529 InChI=1S/C15H22O2/c1-10(2)14(16)8-6-11(3)13-7-5-12(4)15(17)9-13/h5,7,9,11,14,16-17H,1,6,8H2,2-4H3 796.0;696.0;908.0;708.0;808.0;908.0;1572.0;896.0;1572.0;1772.0;1672.0;448.0;908.0;796.0;908.0;708.0;808.0;1572.0;1672.0;1572.0;908.0;708.0;808.0;348.0;1672.0;448.0;908.0;808.0;708.0;808.0;1784.0;1684.0;1584.0;1772.0;1684.0;1584.0;708.0;1584.0;908.0;1224.0;720.0;820.0;920.0;360.0 2 43.0179:[C]([C])[O];59.0481:[C]([C])[C][O];79.055:[C]([C])[C]C(=[C])[C];81.0702:[C]([C])[C]C(=[C])[C];91.0546:[c]1[c]c([C])[c][c][c]1;92.0576:[c]1[c]c([C])[c][c][c]1;93.0707:[c]([c])c([c])[C]([C])[C];95.0492:[c]1[c][c]c([c][c]1)[O];95.0865:[C][C][C]([C])c([c])[c];97.1022:[C][C][C]([C])c([c])[c];105.0697:[c]([c][c][C])c([c])[C][C];106.0406:[c]1[c]c([C])c([c][c]1)[O];107.0859:[C]([C][C][C])[C]C(=[C])[C];111.0827:[C]([C][C][C])[C]([C]=[C])[O];115.054:[c]1[c]c([C])[c][c]c1[C][C];117.0696:[c]1[c]c([C])[c][c]c1[C][C];119.0852:[c]1[c]c([C])[c][c]c1[C][C];121.1013:[c]([c][c][C])c([c])[C]([C])[C];123.1178:[c]([c][c][C])[c][C]([C])[C][C];125.0952:[C]([C][C]([C])[c])[C]([C]=[C])[O];129.0699:[c]1[c]c([C])[c][c]c1[C]([C])[C];131.0851:[c]1[c]c([C])[c][c]c1[C]([C])[C];133.1007:[c]1[c]c([C])[c][c]c1[C]([C])[C];135.08:[c]1[c]c([C])c([c]c1[C][C])[O];136.1213:[c]([c][c][C])c([c])[C]([C])[C][C];137.0939:[c]1[c]c([C])c([c]c1[C][C])[O];143.0852:[c]1[c]c([C])[c][c]c1[C]([C])[C][C];144.0913:[c]1[c]c([C])[c][c]c1[C]([C])[C][C];145.1008:[c]1[c]c([C])[c][c]c1[C]([C])[C][C];147.1185:[c]1[c]c([C])[c][c]c1[C]([C])[C][C];158.107:[c]([c])c([c])[C]([C])[C][C][C]C(=[C])[C];159.1169:[c]([c])c([c])[C]([C])[C][C][C]C(=[C])[C];160.1199:[c]([c])c([c])[C]([C])[C][C][C]C(=[C])[C];161.0953:[c]([c])c([c])[C]([C])[C][C][C]([C]=[C])[O];173.1335:[c]([c][c][C])[c][C]([C])[C][C][C]C(=[C])[C];174.1391:[c]([c][c][C])[c][C]([C])[C][C][C]C(=[C])[C];175.1121:[c]1[c]c([C])c([c]c1[C]([C])[C][C][C])[O];175.1487:[c]([c][c][C])[c][C]([C])[C][C][C]C(=[C])[C];177.1282:[c]1[c]c([C])c([c]c1[C]([C])[C][C][C])[O];193.1595:[c]([c][c][C])[c][C]([C])[C][C][C](C(=[C])[C])[O];199.1477:[c]1[c]c([C])[c][c]c1[C]([C])[C][C][C]C(=[C])[C];200.1528:[c]1[c]c([C])[c][c]c1[C]([C])[C][C][C]C(=[C])[C];201.1633:[c]1[c]c([C])[c][c]c1[C]([C])[C][C][C]C(=[C])[C];217.1594:[c]1[c]c([C])c([c]c1[C]([C])[C][C][C]C(=[C])[C])[O] 234.161979944 CNP0204779 C15H22O2 43.0179:[C2H4O-H]+;59.0481:[C3H6O]+H+;79.055:[C6H9-2H]+;81.0702:[C6H9]+;91.0546:[C7H5+H]+H+;92.0576:[C7H5+2H]+H+;93.0707:[C7H9]+;95.0492:[C6H4O+2H]+H+;95.0865:[C7H10]+H+;97.1022:[C7H10+2H]+H+;105.0697:[C8H10-H]+;106.0406:[C7H7O-H]+;107.0859:[C8H13-2H]+;111.0827:[C7H12O-H]+;115.054:[C9H9-2H]+;117.0696:[C9H9]+;119.0852:[C9H9+H]+H+;121.1013:[C9H12]+H+;123.1178:[C9H13+H]+H+;125.0952:[C8H12O]+H+;129.0699:[C10H11-2H]+;131.0851:[C10H11]+;133.1007:[C10H11+H]+H+;135.08:[C9H11O]+;136.1213:[C10H14+H]+H+;137.0939:[C9H11O+H]+H+;143.0852:[C11H13-2H]+;144.0913:[C11H13-H]+;145.1008:[C11H13]+;147.1185:[C11H13+H]+H+;158.107:[C12H16-2H]+;159.1169:[C12H16-H]+;160.1199:[C12H16]+;161.0953:[C11H15O-2H]+;173.1335:[C13H18-H]+;174.1391:[C13H18]+;175.1121:[C12H14O]+H+;175.1487:[C13H18]+H+;177.1282:[C12H14O+2H]+H+;193.1595:[C13H20O]+H+;199.1477:[C15H18]+H+;200.1528:[C15H18+H]+H+;201.1633:[C15H18+2H]+H+;217.1594:[C15H20O]+H+ UHFFFAOYSA CDFYSXHPCPFPAR 596.1497751839995 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0697_93.2;106.0406_27.3;107.0859_233.1;111.0827_32.6;115.054_79.9;117.0696_86.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;129.0699_133.2;131.0851_93.2;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;143.0852_38.0;144.0913_39.3;145.1008_36.6;147.1185_44.0;158.107_39.3;159.1169_999.0;160.1199_159.8;161.0953_32.6;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 44 63 722 722_CNP0204779 0.9212713088688343 0.8112287526670203 InChI=1S/C15H22O2/c1-8(2)15-12-5-10(4)13(16)7-11(12)9(3)6-14(15)17/h5,7-9,14-17H,6H2,1-4H3 796.0;1144.0;1920.0;1156.0;1256.0;1920.0;1920.0;1572.0;2020.0;796.0;2020.0;696.0;1672.0;1244.0;1156.0;1056.0;1256.0;2020.0;1920.0;1572.0;1256.0;1156.0;1056.0;1256.0;696.0;1684.0;1572.0;1256.0;1156.0;1056.0;1056.0;1156.0;1584.0;1784.0;1684.0;1584.0;796.0;1056.0;1156.0;1256.0;808.0;1584.0;1144.0;1224.0;720.0;820.0;920.0;360.0 2 43.0179:[C]([C])[O];59.0481:[C][C][C][O];79.055:[C]([C])([C])[c][c][c];81.0702:[C]([C])([C])[C][C][C];91.0546:c1([C])[c][c][c][c][c]1;92.0576:[C]([C])([C])c([c])[c][c];93.0707:[C]([C])([C])[C]c([c])[c];95.0492:c([C])([c][c])c([c])[O];95.0865:[C]([C])([C])[C]c([c])[c];105.0445:c1([C])[c][c][c][c]c1[O];105.0697:[C]([C])([C])[c][c][c][c][C];106.0406:c1([C])[c][c][c][c]c1[O];107.0859:[C]([C])([C])[C][c][c][c][C];111.0827:[C]([C])[C][C]([C][C][C])[O];115.054:[C]([C])c1[c][c]c([C])[c][c]1;117.0696:[C]([C])c1[c][c]c([C])[c][c]1;119.0852:[C]([C])c1[c][c]c([C])[c][c]1;121.1013:[C]([C])([C])[C][c][c][C]([C])[C];123.1178:[C]([C])([C])[C][c][c][C]([C])[C];125.0952:[C]([C])([C])[C]([c][c])[C]([C])[O];128.0619:[C]([C])([C])c1[c][c]c([C])[c][c]1;129.0699:[C]([C])([C])c1[c][c]c([C])[c][c]1;131.0851:[C]([C])([C])c1[c][c]c([C])[c][c]1;133.1007:[C]([C])([C])c1[c][c]c([C])[c][c]1;135.08:[C]([C])c1[c]c(c([C])[c][c]1)[O];136.1213:[C]([C])([C])[C]1[c][c][C]([C])[C][C]1;137.0939:[C]([C])[C]1[c][c][C]([C])[C][C]1[O];141.0694:[C]([C])([C])[C]c1[c]c([C])[c][c][c]1;142.0756:[C]([C])([C])[C]c1[c]c([C])[c][c][c]1;143.0852:[C]([C])([C])[C]c1[c]c([C])[c][c][c]1;144.0913:[C]([C])([C])[C]c1[c]c([C])[c][c][c]1;145.1008:[C]([C])([C])[C]c1[c]c([C])[c][c][c]1;147.1185:[C]([C])([C])[C]1c([c])[c][C]([C])[C][C]1;158.107:[C]([C])([C])[C]1c([c])c([c])[C]([C])[C][C]1;159.1169:[C]([C])([C])[C]1c([c])c([c])[C]([C])[C][C]1;160.1199:[C]([C])([C])[C]1c([c])c([c])[C]([C])[C][C]1;161.0953:[C]([C])([C])[C]c1[c]c([C])c([c][c]1)[O];171.1167:[C]([C])([C])[C]c1[c]c([C])[c][c]c1[C][C];173.1335:[C]([C])([C])[C]c1[c]c([C])[c][c]c1[C][C];174.1391:[C]([C])([C])[C]c1[c]c([C])[c][c]c1[C][C];175.1121:[C]1([C])[C][C]([C]c2[c]c([C])[c][c]c12)[O];175.1487:[C]([C])([C])[C]1c([c][c][C])[c][C]([C])[C][C]1;177.1282:[C]([C])[C]c1[c]c([C])c([c]c1[C][C])[O];193.1595:[C]([C])([C])[C]1c([c][c][C])[c][C]([C])[C][C]1[O];199.1477:[C]([C])([C])[C]1c2[c]c([C])[c][c]c2[C]([C])[C][C]1;200.1528:[C]([C])([C])[C]1c2[c]c([C])[c][c]c2[C]([C])[C][C]1;201.1633:[C]([C])([C])[C]1c2[c]c([C])[c][c]c2[C]([C])[C][C]1;217.1594:[C]([C])([C])[C]1c2[c]c([C])[c][c]c2[C]([C])[C][C]1[O] 234.161979944 CNP0315807 C15H22O2 43.0179:[C2H4O-H]+;59.0481:[C3H5O+H]+H+;79.055:[C6H7]+;81.0702:[C6H10-H]+;91.0546:[C7H4+2H]+H+;92.0576:[C7H8]+;93.0707:[C7H9]+;95.0492:[C6H6O]+H+;95.0865:[C7H9+H]+H+;105.0445:[C7H6O-H]+;105.0697:[C8H10-H]+;106.0406:[C7H6O]+;107.0859:[C8H12-H]+;111.0827:[C7H13O-2H]+;115.054:[C9H8-H]+;117.0696:[C9H8]+H+;119.0852:[C9H8+2H]+H+;121.1013:[C9H14-H]+;123.1178:[C9H14]+H+;125.0952:[C8H13O]+;128.0619:[C10H10-2H]+;129.0699:[C10H10-H]+;131.0851:[C10H10]+H+;133.1007:[C10H10+2H]+H+;135.08:[C9H10O]+H+;136.1213:[C10H14+H]+H+;137.0939:[C9H13O]+;141.0694:[C11H11-2H]+;142.0756:[C11H11-H]+;143.0852:[C11H11]+;144.0913:[C11H11]+H+;145.1008:[C11H11+H]+H+;147.1185:[C11H15]+;158.107:[C12H16-2H]+;159.1169:[C12H16-H]+;160.1199:[C12H16]+;161.0953:[C11H14O-H]+;171.1167:[C13H15]+;173.1335:[C13H15+H]+H+;174.1391:[C13H15+2H]+H+;175.1121:[C12H13O+H]+H+;175.1487:[C13H18]+H+;177.1282:[C12H15O+H]+H+;193.1595:[C13H20O]+H+;199.1477:[C15H18]+H+;200.1528:[C15H18+H]+H+;201.1633:[C15H18+2H]+H+;217.1594:[C15H20O]+H+ UHFFFAOYSA RKVZRTDMSVXBGL 594.6753009642848 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;105.0445_28.6;105.0697_93.2;106.0406_27.3;107.0859_233.1;111.0827_32.6;115.054_79.9;117.0696_86.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;128.0619_51.3;129.0699_133.2;131.0851_93.2;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;141.0694_53.9;142.0756_47.3;143.0852_38.0;144.0913_39.3;145.1008_36.6;147.1185_44.0;158.107_39.3;159.1169_999.0;160.1199_159.8;161.0953_32.6;171.1167_42.0;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 48 63 722 722_CNP0315807 0.9177132742798679 0.8110763003062478 InChI=1S/C15H22O2/c1-9-5-6-11(15(3,4)17)7-13-10(2)14(16)8-12(9)13/h7,9,12,17H,5-6,8H2,1-4H3 696.0;348.0;1156.0;1044.0;1703.0;1256.0;1156.0;696.0;1056.0;1256.0;1244.0;1408.0;1060.0;1308.0;796.0;1903.0;1408.0;1156.0;1056.0;1044.0;1244.0;1044.0;796.0;1244.0;696.0;1244.0;1044.0;1291.0;1191.0;1091.0;1091.0;696.0;1156.0;1056.0;348.0;1056.0;448.0;696.0;1203.0;1103.0;1103.0;360.0 2 43.0179:[C]([C])=O;59.0481:[C]([C])([C])[O];79.055:C([C])(=[C])[C]([C])[C];81.0702:[C]([C][C][C])[C]=[C];91.0546:C1([C])=C([C])[C][C][C]1;92.0576:[C]([C])C(=[C])[C]([C])[C];93.0707:[C]([C])C(=[C])[C]([C])[C];95.0492:C1([C])=[C][C][C]C1=O;95.0865:[C]([C])C(=[C])[C]([C])[C];97.1022:[C]([C])C(=[C])[C]([C])[C];105.0445:C1([C])=[C][C]([C]C1=O)[C];105.0697:[C]1[C][C]([C])[C][C][C]=[C]1;106.0406:C1([C])=C([C])[C][C]C1=O;107.0859:[C]1[C][C]([C])[C][C][C]=[C]1;111.0827:[C]([C])C(=[C])C([C])([C])[O];117.0696:[C]([C])[C]1[C][C]C([C])=C1[C];119.0852:[C]1[C][C]([C])[C]([C])[C][C]=[C]1;121.1013:[C]([C][C][C])C(=[C])[C]([C])[C];123.1178:[C]([C][C][C])C(=[C])[C]([C])[C];125.0952:[C]([C][C])C(=[C])C([C])([C])[O];131.0851:[C]1[C][C]([C])[C]C([C]=[C]1)=[C][C];133.1007:[C]1[C][C]([C])[C]C([C]=[C]1)=[C][C];135.08:[C]([C])([C])[C]1[C]C(C([C])=[C]1)=O;136.1213:[C]1[C][C]([C])[C]C([C]=[C]1)=[C][C];137.0939:[C]([C])([C])[C]1[C]C(C([C])=[C]1)=O;145.1008:[C]1[C][C]([C])[C]([C])C([C]=[C]1)=[C][C];147.1185:[C]1[C][C]([C])[C]([C])C([C]=[C]1)=[C][C];157.1013:[C]1[C][C]([C])[C]2[C][C]C([C])=C2[C]=[C]1;158.107:[C]1[C][C]([C])[C]2[C][C]C([C])=C2[C]=[C]1;159.1169:[C]1[C][C]([C])[C]2[C][C]C([C])=C2[C]=[C]1;160.1199:[C]1[C][C]([C])[C]2[C][C]C([C])=C2[C]=[C]1;161.0953:[C]1[C][C][C]2[C]C(C([C])=C2[C]=[C]1)=O;173.1335:[C]1[C][C]([C])[C]C([C]=C1[C]([C])[C])=[C][C];174.1391:[C]1[C][C]([C])[C]C([C]=C1[C]([C])[C])=[C][C];175.1121:[C]1[C][C]([C])[C]2[C]C(C([C])=C2[C]=[C]1)=O;175.1487:[C]1[C][C]([C])[C]C([C]=C1[C]([C])[C])=[C][C];177.1282:[C]1[C][C]([C])[C]2[C]C(C([C])=C2[C]=[C]1)=O;193.1595:[C]1[C][C]([C])[C]C([C]=C1C([C])([C])[O])=[C][C];199.1477:[C]1[C][C]([C])[C]2[C][C]C([C])=C2[C]=C1[C]([C])[C];200.1528:[C]1[C][C]([C])[C]2[C][C]C([C])=C2[C]=C1[C]([C])[C];201.1633:[C]1[C][C]([C])[C]2[C][C]C([C])=C2[C]=C1[C]([C])[C];217.1594:[C]1[C][C]([C])[C]2[C]C(C([C])=C2[C]=C1[C]([C])[C])=O 234.161979944 CNP0174503 C15H22O2 43.0179:[C2H2O]+H+;59.0481:[C3H7O]+;79.055:[C6H8-H]+;81.0702:[C6H9]+;91.0546:[C7H7]+;92.0576:[C7H10-2H]+;93.0707:[C7H10-H]+;95.0492:[C6H6O]+H+;95.0865:[C7H10]+H+;97.1022:[C7H10+2H]+H+;105.0445:[C7H7O-2H]+;105.0697:[C8H10-H]+;106.0406:[C7H7O-H]+;107.0859:[C8H10]+H+;111.0827:[C7H12O-H]+;117.0696:[C9H11-2H]+;119.0852:[C9H12-H]+;121.1013:[C9H14-H]+;123.1178:[C9H14]+H+;125.0952:[C8H13O]+;131.0851:[C10H13-2H]+;133.1007:[C10H13]+;135.08:[C9H12O-H]+;136.1213:[C10H13+2H]+H+;137.0939:[C9H12O]+H+;145.1008:[C11H15-2H]+;147.1185:[C11H15]+;157.1013:[C12H15-2H]+;158.107:[C12H15-H]+;159.1169:[C12H15]+;160.1199:[C12H15]+H+;161.0953:[C11H12O]+H+;173.1335:[C13H18-H]+;174.1391:[C13H18]+;175.1121:[C12H15O]+;175.1487:[C13H18]+H+;177.1282:[C12H15O+H]+H+;193.1595:[C13H20O]+H+;199.1477:[C15H20-H]+;200.1528:[C15H20]+;201.1633:[C15H20]+H+;217.1594:[C15H20O]+H+ UHFFFAOYSA GPHOOPDBTHHJLD 594.5635449975158 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0445_28.6;105.0697_93.2;106.0406_27.3;107.0859_233.1;111.0827_32.6;117.0696_86.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;131.0851_93.2;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;145.1008_36.6;147.1185_44.0;157.1013_239.8;158.107_39.3;159.1169_999.0;160.1199_159.8;161.0953_32.6;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 42 63 722 722_CNP0174503 0.9087837662825703 0.8090138424085257 InChI=1S/C15H22O2/c1-9-4-5-12(10(2)8-16)6-14-11(3)15(17)7-13(9)14/h6,9-10,13,16H,4-5,7-8H2,1-3H3 696.0;348.0;1144.0;1044.0;1703.0;1256.0;1156.0;696.0;1056.0;1256.0;1244.0;1408.0;1060.0;1244.0;796.0;1903.0;1408.0;1156.0;1056.0;1044.0;1244.0;1044.0;796.0;1244.0;696.0;1244.0;1044.0;1291.0;1191.0;1091.0;1091.0;696.0;1156.0;1056.0;348.0;1044.0;448.0;696.0;1303.0;1203.0;1103.0;360.0 2 43.0179:[C]([C])=O;59.0481:[C]([C])[C][O];79.055:[C]([C])C(=[C])[C][C];81.0702:[C]([C][C][C])[C]=[C];91.0546:C1([C])=C([C])[C][C][C]1;92.0576:[C]([C])C(=[C])[C]([C])[C];93.0707:[C]([C])C(=[C])[C]([C])[C];95.0492:C1([C])=[C][C][C]C1=O;95.0865:[C]([C])C(=[C])[C]([C])[C];97.1022:[C]([C])C(=[C])[C]([C])[C];105.0445:C1([C])=[C][C]([C]C1=O)[C];105.0697:[C]1[C][C]([C])[C][C][C]=[C]1;106.0406:C1([C])=C([C])[C][C]C1=O;107.0859:[C]([C][C][C])C(=[C])[C][C];111.0827:[C]([C])C(=[C])[C]([C])[C][O];117.0696:[C]([C])[C]1[C][C]C([C])=C1[C];119.0852:[C]1[C][C]([C])[C]([C])[C][C]=[C]1;121.1013:[C]([C][C][C])C(=[C])[C]([C])[C];123.1178:[C]([C][C][C])C(=[C])[C]([C])[C];125.0952:[C]([C][C])C(=[C])[C]([C])[C][O];131.0851:[C]1[C][C]([C])[C]C([C]=[C]1)=[C][C];133.1007:[C]1[C][C]([C])[C]C([C]=[C]1)=[C][C];135.08:[C]([C])([C])[C]1[C]C(C([C])=[C]1)=O;136.1213:[C]1[C][C]([C])[C]C([C]=[C]1)=[C][C];137.0939:[C]([C])([C])[C]1[C]C(C([C])=[C]1)=O;145.1008:[C]1[C][C]([C])[C]([C])C([C]=[C]1)=[C][C];147.1185:[C]1[C][C]([C])[C]([C])C([C]=[C]1)=[C][C];157.1013:[C]1[C][C]([C])[C]2[C][C]C([C])=C2[C]=[C]1;158.107:[C]1[C][C]([C])[C]2[C][C]C([C])=C2[C]=[C]1;159.1169:[C]1[C][C]([C])[C]2[C][C]C([C])=C2[C]=[C]1;160.1199:[C]1[C][C]([C])[C]2[C][C]C([C])=C2[C]=[C]1;161.0953:[C]1[C][C][C]2[C]C(C([C])=C2[C]=[C]1)=O;173.1335:[C]1[C][C]([C])[C]C([C]=C1[C]([C])[C])=[C][C];174.1391:[C]1[C][C]([C])[C]C([C]=C1[C]([C])[C])=[C][C];175.1121:[C]1[C][C]([C])[C]2[C]C(C([C])=C2[C]=[C]1)=O;175.1487:[C]1[C][C]([C])[C]([C])C([C]=C1[C][C])=[C][C];177.1282:[C]1[C][C]([C])[C]2[C]C(C([C])=C2[C]=[C]1)=O;193.1595:[C]1[C][C]([C])[C]C([C]=C1[C]([C])[C][O])=[C][C];199.1477:[C]1[C][C]([C])[C]2[C][C]C([C])=C2[C]=C1[C]([C])[C];200.1528:[C]1[C][C]([C])[C]2[C][C]C([C])=C2[C]=C1[C]([C])[C];201.1633:[C]1[C][C]([C])[C]2[C][C]C([C])=C2[C]=C1[C]([C])[C];217.1594:[C]1[C][C]([C])[C]2[C]C(C([C])=C2[C]=C1[C]([C])[C])=O 234.161979944 CNP0396635 C15H22O2 43.0179:[C2H2O]+H+;59.0481:[C3H7O]+;79.055:[C6H8-H]+;81.0702:[C6H9]+;91.0546:[C7H7]+;92.0576:[C7H10-2H]+;93.0707:[C7H10-H]+;95.0492:[C6H6O]+H+;95.0865:[C7H10]+H+;97.1022:[C7H10+2H]+H+;105.0445:[C7H7O-2H]+;105.0697:[C8H10-H]+;106.0406:[C7H7O-H]+;107.0859:[C8H13-2H]+;111.0827:[C7H12O-H]+;117.0696:[C9H11-2H]+;119.0852:[C9H12-H]+;121.1013:[C9H14-H]+;123.1178:[C9H14]+H+;125.0952:[C8H13O]+;131.0851:[C10H13-2H]+;133.1007:[C10H13]+;135.08:[C9H12O-H]+;136.1213:[C10H13+2H]+H+;137.0939:[C9H12O]+H+;145.1008:[C11H15-2H]+;147.1185:[C11H15]+;157.1013:[C12H15-2H]+;158.107:[C12H15-H]+;159.1169:[C12H15]+;160.1199:[C12H15]+H+;161.0953:[C11H12O]+H+;173.1335:[C13H18-H]+;174.1391:[C13H18]+;175.1121:[C12H15O]+;175.1487:[C13H19]+;177.1282:[C12H15O+H]+H+;193.1595:[C13H20O]+H+;199.1477:[C15H21-2H]+;200.1528:[C15H21-H]+;201.1633:[C15H21]+;217.1594:[C15H20O]+H+ UHFFFAOYSA WBGVSMJTALQZER 593.0516499037808 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0445_28.6;105.0697_93.2;106.0406_27.3;107.0859_233.1;111.0827_32.6;117.0696_86.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;131.0851_93.2;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;145.1008_36.6;147.1185_44.0;157.1013_239.8;158.107_39.3;159.1169_999.0;160.1199_159.8;161.0953_32.6;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 42 63 722 722_CNP0396635 0.907829962979565 0.8086300069241718 InChI=1S/C15H22O2/c1-10(2)13-5-4-11(3)15(13)8-6-12(7-9-15)14(16)17/h6,10,13H,3-5,7-9H2,1-2H3,(H,16,17) 1520.0;1044.0;1144.0;1244.0;1144.0;1044.0;1056.0;1044.0;1144.0;1144.0;1156.0;1044.0;1056.0;1044.0;1639.0;1144.0;1044.0;796.0;696.0;1144.0;1044.0;1256.0;696.0;1639.0;896.0;796.0;696.0;796.0;1244.0;1144.0;1044.0;1056.0;896.0;696.0;696.0;808.0;796.0;1056.0;1256.0;1103.0;1103.0;1203.0;360.0 2 43.0179:[C]([C])=O;79.055:[C]1[C]C(=[C])[C][C]1;81.0702:[C]1[C]C(=[C])[C][C]1;91.0546:[C]1[C]C(=[C])[C]([C])[C]1;92.0576:[C]1[C]C(=[C])[C]([C])[C]1;93.0707:[C]1[C]C(=[C])[C]([C])[C]1;95.0492:[C][C]=C([C][C])[C]=O;95.0865:[C]([C][C]=[C])[C][C][C];97.1022:[C]([C][C]=[C])[C][C][C];103.0562:[C]1[C]=[C][C][C][C]1[C]=[C];105.0445:[C]1[C]=C([C][C][C]1)[C]=O;105.0697:[C]1[C]=[C][C][C][C]1[C]=[C];106.0406:[C]1[C]=C([C][C][C]1)[C]=O;107.0859:[C]1[C]C(=[C])[C][C]1[C][C];111.0827:[C]1[C]=C([C][C][C]1)[C][O];117.0696:[C]1[C]=[C][C][C][C]1C(=[C])[C];119.0852:[C]1[C]=[C][C][C][C]1C(=[C])[C];121.1013:[C]1[C]C(=[C])[C][C]1[C]([C])[C];123.1178:[C]1[C]C(=[C])[C][C]1[C]([C])[C];131.0851:[C][C]C(=[C])[C]1[C][C]=[C][C][C]1;133.1007:[C][C]C(=[C])[C]1[C][C]=[C][C][C]1;135.08:[C]1[C]=C([C][C][C]1[C]=[C])[C]=O;136.1213:[C]1[C]C(=[C])[C]([C])[C]1[C]([C])[C];137.0939:[C]1[C]=C([C][C][C]1[C]=[C])[C][O];143.0852:[C]1[C]C(=[C])C2([C][C]=[C][C][C]2)[C]1;144.0913:[C]1[C]C(=[C])C2([C][C]=[C][C][C]2)[C]1;145.1008:[C]1[C]C(=[C])C2([C][C]=[C][C][C]2)[C]1;147.1185:[C]1[C]C(=[C])C2([C][C]=[C][C][C]2)[C]1;158.107:[C]1[C]=[C][C][C]C1([C]=[C])[C][C]([C])[C];159.1169:[C]1[C]=[C][C][C]C1([C]=[C])[C][C]([C])[C];160.1199:[C]1[C]=[C][C][C]C1([C]=[C])[C][C]([C])[C];161.0953:[C][C]C(=[C])[C]1[C][C]=C([C][C]1)[C]=O;171.1167:[C]1[C]C(=[C])C2([C][C]=[C][C][C]2)[C]1[C][C];173.1335:[C]1[C]C(=[C])C2([C][C]=[C][C][C]2)[C]1[C][C];174.1391:[C]1[C]C(=[C])C2([C][C]=[C][C][C]2)[C]1[C][C];175.1121:[C]1[C]C(=[C])C2([C][C]=C([C][C]2)[C]=O)[C]1;175.1487:[C]1[C]C(=[C])C2([C][C]=[C][C][C]2)[C]1[C][C];177.1282:[C]1[C]=C([C][C][C]1[C]([C])[C]([C])[C])[C]=O;193.1595:[C]([C])[C]([C]([C])[C])[C]1[C][C]=C([C][C]1)[C]=O;199.1477:[C]1[C]C(=[C])C2([C][C]=C([C][C]2)[C])[C]1[C]([C])[C];200.1528:[C]1[C]C(=[C])C2([C][C]=C([C][C]2)[C])[C]1[C]([C])[C];201.1633:[C]1[C]C(=[C])C2([C][C]=C([C][C]2)[C])[C]1[C]([C])[C];217.1594:[C]1[C]C(=[C])C2([C][C]=C([C][C]2)[C]=O)[C]1[C]([C])[C] 234.161979944 CNP0131075 C15H22O2 43.0179:[C2O+2H]+H+;79.055:[C6H7]+;81.0702:[C6H7+H]+H+;91.0546:[C7H9-2H]+;92.0576:[C7H9-H]+;93.0707:[C7H9]+;95.0492:[C6H6O]+H+;95.0865:[C7H11]+;97.1022:[C7H11+H]+H+;103.0562:[C8H8-H]+;105.0445:[C7H6O-H]+;105.0697:[C8H8]+H+;106.0406:[C7H6O]+;107.0859:[C8H11]+;111.0827:[C7H8O+2H]+H+;117.0696:[C9H10-H]+;119.0852:[C9H10]+H+;121.1013:[C9H14-H]+;123.1178:[C9H14]+H+;131.0851:[C10H12-H]+;133.1007:[C10H12]+H+;135.08:[C9H8O+2H]+H+;136.1213:[C10H16]+;137.0939:[C9H10O+2H]+H+;143.0852:[C11H13-2H]+;144.0913:[C11H13-H]+;145.1008:[C11H13]+;147.1185:[C11H13+H]+H+;158.107:[C12H16-2H]+;159.1169:[C12H16-H]+;160.1199:[C12H16]+;161.0953:[C11H12O]+H+;171.1167:[C13H17-2H]+;173.1335:[C13H17]+;174.1391:[C13H17]+H+;175.1121:[C12H13O+H]+H+;175.1487:[C13H17+H]+H+;177.1282:[C12H16O]+H+;193.1595:[C13H18O+2H]+H+;199.1477:[C15H19]+;200.1528:[C15H19]+H+;201.1633:[C15H19+H]+H+;217.1594:[C15H20O]+H+ UHFFFAOYSA ZJXJQRXAMSBPTJ 592.7702773791649 43.0179_37.3;79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;103.0562_34.6;105.0445_28.6;105.0697_93.2;106.0406_27.3;107.0859_233.1;111.0827_32.6;117.0696_86.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;131.0851_93.2;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;143.0852_38.0;144.0913_39.3;145.1008_36.6;147.1185_44.0;158.107_39.3;159.1169_999.0;160.1199_159.8;161.0953_32.6;171.1167_42.0;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 43 63 722 722_CNP0131075 0.9062801142330267 0.8027198482945396 InChI=1S/C15H22O2/c1-11(10-14(16)17)7-8-13-12(2)6-5-9-15(13,3)4/h7-8,10,13H,2,5-6,9H2,1,3-4H3,(H,16,17) 1172.0;1044.0;1044.0;1244.0;1144.0;1044.0;808.0;1044.0;1044.0;1144.0;1156.0;1044.0;1056.0;796.0;1639.0;1144.0;1044.0;960.0;348.0;1144.0;796.0;1256.0;612.0;1639.0;1244.0;1144.0;1044.0;1244.0;1144.0;1044.0;1056.0;896.0;696.0;696.0;1056.0;696.0;1056.0;1256.0;1103.0;1103.0;1203.0;360.0 2 43.0179:[C]([C])=O;79.055:[C](=[C])[C]C(=[C])[C];81.0702:[C](=[C])[C][C]([C])[C];91.0546:[C]([C])C(=[C])[C][C]=[C];92.0576:[C]([C])C(=[C])[C][C]=[C];93.0707:[C]([C])C(=[C])[C][C]=[C];95.0492:[C]=[C]C([C])=[C][C]=O;95.0865:C(=[C])([C])[C][C]([C])[C];97.1022:[C][C][C]C([C])([C])[C];103.0562:[C](=[C]C([C])=[C])[C][C]=[C];105.0445:[C](=[C]C([C])=[C][C]=O)[C];105.0697:[C](=[C]C([C])=[C])[C][C]=[C];106.0406:[C](=[C]C([C])=[C][C]=O)[C];107.0859:[C]1[C][C][C]([C])[C]C1=[C];111.0827:[C](=[C]C([C])=[C][C][O])[C];117.0696:[C](=[C]C([C])=[C])[C]C(=[C])[C];119.0852:[C](=[C]C([C])=[C])[C]C(=[C])[C];121.1013:[C]1[C][C][C]([C])[C]([C])C1=[C];123.1178:[C]1[C][C]C([C])([C])[C]C1=[C];131.0851:[C]([C])C(=[C])[C][C]=[C]C([C])=[C];133.1007:[C]1[C][C][C]([C])[C]([C]=[C])C1=[C];135.08:[C](=[C]C([C])=[C][C]=O)[C][C]=[C];136.1213:[C]1[C][C]C([C])([C])[C]([C])C1=[C];137.0939:[C](=[C]C([C])=[C][C][O])[C][C]=[C];144.0913:[C](=[C]C([C])=[C])[C]([C]=[C])[C]([C])[C];145.1008:[C](=[C]C([C])=[C])[C]([C]=[C])[C]([C])[C];147.1185:[C]([C][C])C(=[C])[C][C]=[C]C([C])=[C];158.107:[C](=[C]C([C])=[C])[C](C(=[C])[C])[C]([C])[C];159.1169:[C](=[C]C([C])=[C])[C](C(=[C])[C])[C]([C])[C];160.1199:[C](=[C]C([C])=[C])[C](C(=[C])[C])[C]([C])[C];161.0953:[C]([C])C(=[C])[C][C]=[C]C([C])=[C][C]=O;171.1167:[C]1[C][C]C([C])([C])[C]([C]=[C][C]=[C])C1=[C];173.1335:[C]1[C][C]C([C])([C])[C]([C]=[C][C]=[C])C1=[C];174.1391:[C]1[C][C]C([C])([C])[C]([C]=[C][C]=[C])C1=[C];175.1121:[C](=[C]C([C])=[C][C]=O)[C]([C]=[C])[C]([C])[C];175.1487:[C]1[C][C][C]([C])[C]([C]=[C]C([C])=[C])C1=[C];177.1282:[C](=[C]C([C])=[C][C]=O)[C]C([C])([C])[C][C];193.1595:[C][C][C]C([C])([C])[C][C]=[C]C([C])=[C][C]=O;199.1477:[C]1[C][C]C([C])([C])[C]([C]=[C]C([C])=[C][C])C1=[C];200.1528:[C]1[C][C]C([C])([C])[C]([C]=[C]C([C])=[C][C])C1=[C];201.1633:[C]1[C][C]C([C])([C])[C]([C]=[C]C([C])=[C][C])C1=[C];217.1594:[C]1[C][C]C([C])([C])[C]([C]=[C]C([C])=[C][C]=O)C1=[C] 234.161979944 CNP0157835 C15H22O2 43.0179:[C2O+2H]+H+;79.055:[C6H7]+;81.0702:[C6H9]+;91.0546:[C7H9-2H]+;92.0576:[C7H9-H]+;93.0707:[C7H9]+;95.0492:[C6H5O+H]+H+;95.0865:[C7H11]+;97.1022:[C7H13]+;103.0562:[C8H8-H]+;105.0445:[C7H6O-H]+;105.0697:[C8H8]+H+;106.0406:[C7H6O]+;107.0859:[C8H12-H]+;111.0827:[C7H8O+2H]+H+;117.0696:[C9H10-H]+;119.0852:[C9H10]+H+;121.1013:[C9H13]+;123.1178:[C9H15]+;131.0851:[C10H12-H]+;133.1007:[C10H14-H]+;135.08:[C9H8O+2H]+H+;136.1213:[C10H16]+;137.0939:[C9H10O+2H]+H+;144.0913:[C11H14-2H]+;145.1008:[C11H14-H]+;147.1185:[C11H15]+;158.107:[C12H16-2H]+;159.1169:[C12H16-H]+;160.1199:[C12H16]+;161.0953:[C11H12O]+H+;171.1167:[C13H17-2H]+;173.1335:[C13H17]+;174.1391:[C13H17]+H+;175.1121:[C12H14O]+H+;175.1487:[C13H18]+H+;177.1282:[C12H16O]+H+;193.1595:[C13H18O+2H]+H+;199.1477:[C15H19]+;200.1528:[C15H19]+H+;201.1633:[C15H19+H]+H+;217.1594:[C15H20O]+H+ UHFFFAOYSA NPLQKYGNQZPTFE 588.4378059889825 43.0179_37.3;79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;103.0562_34.6;105.0445_28.6;105.0697_93.2;106.0406_27.3;107.0859_233.1;111.0827_32.6;117.0696_86.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;131.0851_93.2;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;144.0913_39.3;145.1008_36.6;147.1185_44.0;158.107_39.3;159.1169_999.0;160.1199_159.8;161.0953_32.6;171.1167_42.0;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 42 63 722 722_CNP0157835 0.9031013888003842 0.8011126229954896 InChI=1S/C15H22O2/c1-10-12-9-11(14(2,3)17)5-7-15(12,4)8-6-13(10)16/h6,8,11,17H,5,7,9H2,1-4H3 796.0;348.0;1492.0;1156.0;1856.0;1508.0;1408.0;1308.0;1156.0;1056.0;1539.0;1044.0;1439.0;1044.0;1392.0;1408.0;1539.0;1244.0;1044.0;1144.0;1392.0;1539.0;1408.0;696.0;1320.0;1392.0;1639.0;1244.0;1044.0;1291.0;1191.0;1091.0;1091.0;696.0;1520.0;1420.0;348.0;1320.0;448.0;960.0;1203.0;1103.0;1103.0;360.0 2 43.0179:[C]([C])[O];59.0481:[C]([C])([C])[O];79.055:[C]([C])=[C][C]([C])[C];81.0702:[C]([C])([C])[C]([C])[C];91.0546:[C](=[C])C([C])([C])[C][C];92.0576:[C]1[C][C][C][C][C]1[C];93.0707:[C]1[C][C][C][C][C]1[C];95.0492:C([C])(=[C][C])C([C])=O;95.0865:[C][C][C]([C])[C]([C])[C];97.1022:[C][C][C]([C])[C]([C])[C];103.0562:[C]1=[C][C]C([C])=[C][C]1[C];105.0445:[C]1=[C]C([C]=[C][C]1[C])=O;105.0697:[C]1=[C][C]C([C])=[C][C]1[C];106.0406:[C]1=[C]C([C]=[C][C]1[C])=O;107.0859:[C](=[C])C([C])([C])[C]=[C][C];111.0827:[C]([C])([C][C])C([C])([C])[O];117.0696:[C]1=[C][C]C([C])=[C]C1([C])[C];119.0852:[C]1[C][C][C]C(=[C][C])[C]1[C];121.1013:[C]1[C][C][C]C(=[C][C])[C]1[C];123.1178:[C]1[C][C][C]C(=[C][C])[C]1[C];125.0952:[C]([C])=[C][C][C]C([C])([C])[O];131.0851:[C]1=[C][C]C([C])=C([C])C1([C])[C];133.1007:[C]1[C][C][C]C(=[C][C])C1([C])[C];135.08:[C]1=[C]C(C([C])=[C]C1([C])[C])=O;136.1213:[C]1[C][C]([C][C][C]1[C])[C]([C])[C];137.0939:[C]([C])[C]([C])C([C])=C([C])[C]=O;144.0913:[C]([C])C1([C])[C]=[C][C]C([C])=C1[C];145.1008:[C]1[C][C][C]C(=[C][C])C1([C])[C]=[C];147.1185:[C]1[C][C][C]C(=[C][C])C1([C])[C]=[C];157.1013:[C]1[C][C][C]C2=C([C])[C][C]=[C]C12[C];158.107:[C]1[C][C][C]C2=C([C])[C][C]=[C]C12[C];159.1169:[C]1[C][C][C]C2=C([C])[C][C]=[C]C12[C];160.1199:[C]1[C][C][C]C2=C([C])[C][C]=[C]C12[C];161.0953:[C]1[C][C][C]C2=[C]C([C]=[C]C12[C])=O;173.1335:[C]1[C][C]([C]C(=[C][C])C1([C])[C])[C]([C])[C];174.1391:[C]1[C][C]([C]C(=[C][C])C1([C])[C])[C]([C])[C];175.1121:[C]1[C][C][C]C2=C([C])C([C]=[C]C12[C])=O;175.1487:[C]1[C][C]([C]C(=[C][C])C1([C])[C])[C]([C])[C];177.1282:[C]1[C][C][C]C2=C([C])C([C]=[C]C12[C])=O;193.1595:[C]1[C][C]([C]C(=[C][C])C1([C])[C])C([C])([C])[O];199.1477:[C]1[C][C]([C]C2=C([C])[C][C]=[C]C12[C])[C]([C])[C];200.1528:[C]1[C][C]([C]C2=C([C])[C][C]=[C]C12[C])[C]([C])[C];201.1633:[C]1[C][C]([C]C2=C([C])[C][C]=[C]C12[C])[C]([C])[C];217.1594:[C]1[C][C]([C]C2=C([C])C([C]=[C]C12[C])=O)[C]([C])[C] 234.161979944 CNP0284548 C15H22O2 43.0179:[C2H4O-H]+;59.0481:[C3H7O]+;79.055:[C6H8-H]+;81.0702:[C6H10-H]+;91.0546:[C7H9-2H]+;92.0576:[C7H10-2H]+;93.0707:[C7H10-H]+;95.0492:[C6H6O]+H+;95.0865:[C7H12-H]+;97.1022:[C7H12]+H+;103.0562:[C8H8-H]+;105.0445:[C7H5O]+;105.0697:[C8H8]+H+;106.0406:[C7H5O]+H+;107.0859:[C8H10]+H+;111.0827:[C7H12O-H]+;117.0696:[C9H10-H]+;119.0852:[C9H13-2H]+;121.1013:[C9H13]+;123.1178:[C9H13+H]+H+;125.0952:[C8H13O]+;131.0851:[C10H12-H]+;133.1007:[C10H14-H]+;135.08:[C9H10O]+H+;136.1213:[C10H15]+H+;137.0939:[C9H12O]+H+;144.0913:[C11H14-2H]+;145.1008:[C11H15-2H]+;147.1185:[C11H15]+;157.1013:[C12H15-2H]+;158.107:[C12H15-H]+;159.1169:[C12H15]+;160.1199:[C12H15]+H+;161.0953:[C11H12O]+H+;173.1335:[C13H19-2H]+;174.1391:[C13H19-H]+;175.1121:[C12H15O]+;175.1487:[C13H19]+;177.1282:[C12H15O+H]+H+;193.1595:[C13H21O]+;199.1477:[C15H20-H]+;200.1528:[C15H20]+;201.1633:[C15H20]+H+;217.1594:[C15H20O]+H+ UHFFFAOYSA LANJJAPTVZVEFL 587.2596214321757 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;103.0562_34.6;105.0445_28.6;105.0697_93.2;106.0406_27.3;107.0859_233.1;111.0827_32.6;117.0696_86.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;131.0851_93.2;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;144.0913_39.3;145.1008_36.6;147.1185_44.0;157.1013_239.8;158.107_39.3;159.1169_999.0;160.1199_159.8;161.0953_32.6;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 44 63 722 722_CNP0284548 0.902607033942069 0.7989728995906927 InChI=1S/C15H22O2/c1-9-13(17)11-7-14(2,3)6-10(11)12(8-16)15(9)4-5-15/h11,13,16-17H,1,4-8H2,2-3H3 960.0;1492.0;1156.0;1308.0;1320.0;1320.0;1420.0;796.0;960.0;1060.0;1244.0;1508.0;1044.0;1060.0;1256.0;1056.0;1156.0;960.0;1520.0;1320.0;1244.0;1520.0;796.0;1244.0;1044.0;1256.0;1156.0;1056.0;1056.0;1044.0;1244.0;1044.0;1044.0;1044.0;1144.0;796.0;1060.0;720.0;820.0;920.0;360.0 2 43.0179:[C][C][O];59.0481:[C]([C])[C][O];79.055:[C]1[C][C]1C(=[C])[C];81.0702:[C]1[C][C]([C])[C][C]1;91.0546:[C]1[C]C1([C]=[C])[C][C];92.0576:[C]1[C]C1([C]=[C])[C][C];93.0707:[C]1[C]C1([C]=[C])[C][C];95.0492:[C]1[C][C]1C(=[C])[C][O];95.0865:[C]1[C]C([C])([C])[C][C]1;97.1022:[C]1[C]C([C])([C])[C][C]1;105.0697:C1([C]C([C])([C])[C][C]1)=[C];106.0406:[C]1[C]C1(C(=[C])[C][O])[C];107.0859:C1([C]C([C])([C])[C][C]1)=[C];111.0827:[C]1[C]C1([C]=[C])[C][C][O];117.0696:C1([C]C([C])([C])[C][C]1)=[C][C];119.0852:C1([C]C([C])([C])[C][C]1)=[C][C];121.1013:C1([C]C([C])([C])[C][C]1)=[C][C];125.0952:[C]1[C]C([C])([C])[C][C]1[C][O];131.0851:[C](=[C])[C][C]1[C]C([C])([C])[C][C]1;133.1007:[C](=[C])[C][C]1[C]C([C])([C])[C][C]1;135.08:C1([C]C([C])([C])[C][C]1[C][O])=[C];136.1213:[C](=[C])[C][C]1[C]C([C])([C])[C][C]1;137.0939:C1([C]C([C])([C])[C][C]1)=[C][C][O];145.1008:[C]1[C][C]1[C]=C2[C]C([C])([C])[C][C]2;147.1185:[C]1[C][C]1[C]=C2[C]C([C])([C])[C][C]2;157.1013:[C]1[C][C]1C([C])=C2[C]C([C])([C])[C][C]2;158.107:[C]1[C][C]1C([C])=C2[C]C([C])([C])[C][C]2;159.1169:[C]1[C][C]1C([C])=C2[C]C([C])([C])[C][C]2;160.1199:[C]1[C][C]1C([C])=C2[C]C([C])([C])[C][C]2;161.0953:[C]1[C]C12C(=[C])[C]([C]([C])C([C])=[C]2)[O];171.1167:[C]1[C]C1([C]=[C])[C]=C2[C]C([C])([C])[C][C]2;173.1335:[C]1[C]C1([C]=[C])[C]=C2[C]C([C])([C])[C][C]2;174.1391:[C]1[C]C1([C]=[C])[C]=C2[C]C([C])([C])[C][C]2;175.1121:C1(=[C])[C]([C]2[C]C([C])([C])[C]C2=[C][C]1)[O];175.1487:[C]1[C]C1([C]=[C])[C]=C2[C]C([C])([C])[C][C]2;177.1282:[C]1[C][C]1C([C][O])=C2[C]C([C])([C])[C][C]2;193.1595:[C]1[C][C]1C(=[C])[C]([C]2[C]C([C])([C])[C][C]2)[O];199.1477:[C]1[C]C12C(=[C])[C][C]3[C]C([C])([C])[C]C3=C2[C];200.1528:[C]1[C]C12C(=[C])[C][C]3[C]C([C])([C])[C]C3=C2[C];201.1633:[C]1[C]C12C(=[C])[C][C]3[C]C([C])([C])[C]C3=C2[C];217.1594:[C]1[C]C12C(=[C])[C]([C]3[C]C([C])([C])[C]C3=C2[C])[O] 234.161979944 CNP0180099 C15H22O2 43.0179:[C2H3O]+;59.0481:[C3H5O+H]+H+;79.055:[C6H5+H]+H+;81.0702:[C6H8]+H+;91.0546:[C7H7]+;92.0576:[C7H7]+H+;93.0707:[C7H7+H]+H+;95.0492:[C6H8O-H]+;95.0865:[C7H11]+;97.1022:[C7H11+H]+H+;105.0697:[C8H11-2H]+;106.0406:[C7H8O-2H]+;107.0859:[C8H11]+;111.0827:[C7H9O+H]+H+;117.0696:[C9H11-2H]+;119.0852:[C9H11]+;121.1013:[C9H11+H]+H+;125.0952:[C8H13O]+;131.0851:[C10H13-2H]+;133.1007:[C10H13]+;135.08:[C9H13O-2H]+;136.1213:[C10H13+2H]+H+;137.0939:[C9H14O-H]+;145.1008:[C11H15-2H]+;147.1185:[C11H15]+;157.1013:[C12H15-2H]+;158.107:[C12H15-H]+;159.1169:[C12H15]+;160.1199:[C12H15]+H+;161.0953:[C11H13O]+;171.1167:[C13H17-2H]+;173.1335:[C13H17]+;174.1391:[C13H17]+H+;175.1121:[C12H15O]+;175.1487:[C13H17+H]+H+;177.1282:[C12H18O-H]+;193.1595:[C13H19O+H]+H+;199.1477:[C15H18]+H+;200.1528:[C15H18+H]+H+;201.1633:[C15H18+2H]+H+;217.1594:[C15H20O]+H+ UHFFFAOYSA JHBDUVWVSRZMOV 585.6910864714207 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0697_93.2;106.0406_27.3;107.0859_233.1;111.0827_32.6;117.0696_86.6;119.0852_193.1;121.1013_46.0;125.0952_73.3;131.0851_93.2;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;145.1008_36.6;147.1185_44.0;157.1013_239.8;158.107_39.3;159.1169_999.0;160.1199_159.8;161.0953_32.6;171.1167_42.0;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 41 63 722 722_CNP0180099 0.9015797121889303 0.7948507036361974 InChI=1S/C15H22O2/c1-10(9-16)12-7-14(17)13-6-4-5-11(2)15(13,3)8-12/h6-7,10-11,16H,4-5,8-9H2,1-3H3 796.0;348.0;1156.0;1056.0;1244.0;1144.0;1044.0;1044.0;1144.0;1044.0;1408.0;1244.0;1256.0;796.0;1256.0;1539.0;796.0;696.0;1392.0;1903.0;1408.0;796.0;1408.0;696.0;1244.0;1044.0;1291.0;1191.0;1091.0;1091.0;696.0;1244.0;1144.0;348.0;1044.0;448.0;960.0;1303.0;1203.0;1103.0;360.0 2 43.0179:[C][C][O];59.0481:[C]([C])[C][O];79.055:[C]([C])([C])C(=[C])[C];81.0702:[C]([C])([C])C(=[C])[C];91.0546:[C]1[C][C]=[C][C]([C])[C]1;92.0576:[C]1[C][C]=[C][C]([C])[C]1;93.0707:[C]1[C][C]=[C][C]([C])[C]1;95.0492:[C]([C])C(=[C][C]=O)[C];95.0865:[C]1[C][C]=[C][C]([C])[C]1;97.1022:[C]([C])[C]([C])[C]([C])[C];105.0445:[C]1=[C]C([C][C]([C])[C]1)=O;105.0697:[C]1[C][C]=[C]C([C])([C])[C]1;106.0406:[C]([C])([C])C(=[C][C]=O)[C];107.0859:[C]1[C][C]=[C][C]([C])[C]1[C];111.0827:[C]([C])([C])C(=[C][C]=O)[C];119.0852:[C]1[C][C]=C([C])[C]([C])[C]1[C];121.1013:[C]1[C][C]=[C]C([C])([C])[C]1[C];123.1178:[C]1[C][C]=[C]C([C])([C])[C]1[C];125.0952:[C]([C])([C][O])C(=[C])[C][C][C];131.0851:[C]1[C][C]=C([C][C])[C]([C])[C]1[C];133.1007:[C]1[C][C]=[C]C([C])([C][C])[C]1[C];135.08:[C]1[C][C]=C([C]=O)[C]([C])[C]1[C];136.1213:[C]1[C][C]=[C]C([C])([C][C])[C]1[C];137.0939:[C]1[C][C]=C([C]=O)[C]([C])[C]1[C];145.1008:[C]1[C][C]=[C]C([C])([C][C]=[C])[C]1[C];147.1185:[C]1[C][C]=[C]C([C])([C][C]=[C])[C]1[C];157.1013:[C]1[C][C]=C2[C][C]=[C][C]C2([C])[C]1[C];158.107:[C]1[C][C]=C2[C][C]=[C][C]C2([C])[C]1[C];159.1169:[C]1[C][C]=C2[C][C]=[C][C]C2([C])[C]1[C];160.1199:[C]1[C][C]=C2[C][C]=[C][C]C2([C])[C]1[C];161.0953:[C]1[C][C]=C2C([C]=[C][C]C2([C])[C]1)=O;173.1335:[C]1[C][C]=[C]C([C])([C]C(=[C])[C][C])[C]1[C];174.1391:[C]1[C][C]=[C]C([C])([C]C(=[C])[C][C])[C]1[C];175.1121:[C]1[C][C]=C2C([C]=[C][C]C2([C])[C]1[C])=O;175.1487:[C]1[C][C]=[C]C([C])([C]C(=[C])[C][C])[C]1[C];177.1282:[C]1[C][C]=C2C([C]=[C][C]C2([C])[C]1[C])=O;193.1595:[C]1[C][C]=[C]C([C])([C][C][C]([C])[C][O])[C]1[C];199.1477:[C]1[C][C]=C2[C][C]=C([C]C2([C])[C]1[C])[C]([C])[C];200.1528:[C]1[C][C]=C2[C][C]=C([C]C2([C])[C]1[C])[C]([C])[C];201.1633:[C]1[C][C]=C2[C][C]=C([C]C2([C])[C]1[C])[C]([C])[C];217.1594:[C]1[C][C]=C2C([C]=C([C]C2([C])[C]1[C])[C]([C])[C])=O 234.161979944 CNP0143222 C15H22O2 43.0179:[C2H4O-H]+;59.0481:[C3H7O]+;79.055:[C6H8-H]+;81.0702:[C6H8]+H+;91.0546:[C7H9-2H]+;92.0576:[C7H9-H]+;93.0707:[C7H9]+;95.0492:[C6H7O]+;95.0865:[C7H9+H]+H+;97.1022:[C7H13]+;105.0445:[C7H6O-H]+;105.0697:[C8H11-2H]+;106.0406:[C7H8O-2H]+;107.0859:[C8H12-H]+;111.0827:[C7H8O+2H]+H+;119.0852:[C9H12-H]+;121.1013:[C9H14-H]+;123.1178:[C9H14]+H+;125.0952:[C8H13O]+;131.0851:[C10H13-2H]+;133.1007:[C10H14-H]+;135.08:[C9H12O-H]+;136.1213:[C10H14+H]+H+;137.0939:[C9H12O]+H+;145.1008:[C11H15-2H]+;147.1185:[C11H15]+;157.1013:[C12H15-2H]+;158.107:[C12H15-H]+;159.1169:[C12H15]+;160.1199:[C12H15]+H+;161.0953:[C11H12O]+H+;173.1335:[C13H19-2H]+;174.1391:[C13H19-H]+;175.1121:[C12H15O]+;175.1487:[C13H19]+;177.1282:[C12H15O+H]+H+;193.1595:[C13H21O]+;199.1477:[C15H21-2H]+;200.1528:[C15H21-H]+;201.1633:[C15H21]+;217.1594:[C15H20O]+H+ UHFFFAOYSA OVQMVJMSOVOWOD 582.6692900769831 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0445_28.6;105.0697_93.2;106.0406_27.3;107.0859_233.1;111.0827_32.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;131.0851_93.2;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;145.1008_36.6;147.1185_44.0;157.1013_239.8;158.107_39.3;159.1169_999.0;160.1199_159.8;161.0953_32.6;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 41 63 722 722_CNP0143222 0.8994250375992642 0.7912898673181298 InChI=1S/C15H22O2/c1-10-6-5-7-15(4)12(10)8-11(9-13(15)16)14(2,3)17/h9,12,17H,1,5-8H2,2-4H3 796.0;348.0;1156.0;1044.0;1244.0;1144.0;1044.0;1056.0;1044.0;1144.0;1244.0;1244.0;1144.0;796.0;1256.0;1539.0;796.0;696.0;1144.0;1903.0;1408.0;796.0;1408.0;696.0;1244.0;1044.0;1291.0;1191.0;1091.0;1091.0;696.0;1520.0;1420.0;348.0;1320.0;448.0;960.0;1203.0;1103.0;1103.0;360.0 2 43.0179:[C]([C])[O];59.0481:[C]([C])([C])[O];79.055:C([C])(=[C])[C]([C])[C];81.0702:[C]([C])C(=[C])[C][C];91.0546:[C]1[C][C][C][C]C1=[C];92.0576:[C]1[C][C][C][C]C1=[C];93.0707:[C]1[C][C][C][C]C1=[C];95.0492:[C](=[C][C]=O)[C]([C])[C];95.0865:[C]([C][C][C][C])[C]=[C];97.1022:[C]([C][C][C][C])[C]=[C];105.0445:[C]=1[C][C][C]([C])C([C]1)=O;105.0697:[C]1[C][C][C][C]([C])C1=[C];106.0406:[C]=1[C][C][C]([C])C([C]1)=O;107.0859:[C]1[C][C][C]([C])[C]C1=[C];111.0827:C([C])(=[C][C]=O)[C]([C])[C];119.0852:[C]1[C][C]C([C])([C]C1=[C])[C];121.1013:[C]1[C][C][C]([C])[C]([C])C1=[C];123.1178:[C]1[C][C][C]([C])[C]([C])C1=[C];125.0952:[C]([C][C][C]([C])[C]=O)[C]=[C];131.0851:[C]1[C][C]C([C])([C]C1=[C])[C][C];133.1007:[C]1[C][C][C]([C])[C]([C][C])C1=[C];135.08:[C]1[C][C]C([C])([C]C1=[C])[C]=O;136.1213:[C]1[C][C][C]([C])[C]([C][C])C1=[C];137.0939:[C]1[C][C]C([C])([C]C1=[C])[C]=O;145.1008:[C]1[C][C][C]([C])[C]([C][C]=[C])C1=[C];147.1185:[C]1[C][C][C]([C])[C]([C][C]=[C])C1=[C];157.1013:[C]1[C][C]C2([C])[C]([C][C]=[C][C]2)C1=[C];158.107:[C]1[C][C]C2([C])[C]([C][C]=[C][C]2)C1=[C];159.1169:[C]1[C][C]C2([C])[C]([C][C]=[C][C]2)C1=[C];160.1199:[C]1[C][C]C2([C])[C]([C][C]=[C][C]2)C1=[C];161.0953:[C]1[C][C][C]2[C]([C][C]=[C]C2=O)C1=[C];173.1335:[C]1[C][C][C]([C])[C]([C][C][C]([C])[C])C1=[C];174.1391:[C]1[C][C][C]([C])[C]([C][C][C]([C])[C])C1=[C];175.1121:[C]1[C][C]C2([C])[C]([C][C]=[C]C2=O)C1=[C];175.1487:[C]1[C][C][C]([C])[C]([C][C][C]([C])[C])C1=[C];177.1282:[C]1[C][C]C2([C])[C]([C][C]=[C]C2=O)C1=[C];193.1595:[C]1[C][C][C]([C])[C]([C][C]C([C])([C])[O])C1=[C];199.1477:[C]1[C][C]C2([C])[C]([C]C(=[C][C]2)[C]([C])[C])C1=[C];200.1528:[C]1[C][C]C2([C])[C]([C]C(=[C][C]2)[C]([C])[C])C1=[C];201.1633:[C]1[C][C]C2([C])[C]([C]C(=[C][C]2)[C]([C])[C])C1=[C];217.1594:[C]1[C][C]C2([C])[C]([C]C(=[C]C2=O)[C]([C])[C])C1=[C] 234.161979944 CNP0414376 C15H22O2 43.0179:[C2H4O-H]+;59.0481:[C3H7O]+;79.055:[C6H8-H]+;81.0702:[C6H9]+;91.0546:[C7H9-2H]+;92.0576:[C7H9-H]+;93.0707:[C7H9]+;95.0492:[C6H6O]+H+;95.0865:[C7H11]+;97.1022:[C7H11+H]+H+;105.0445:[C7H7O-2H]+;105.0697:[C8H11-2H]+;106.0406:[C7H7O-H]+;107.0859:[C8H12-H]+;111.0827:[C7H8O+2H]+H+;119.0852:[C9H12-H]+;121.1013:[C9H14-H]+;123.1178:[C9H14]+H+;125.0952:[C8H11O+H]+H+;131.0851:[C10H13-2H]+;133.1007:[C10H14-H]+;135.08:[C9H12O-H]+;136.1213:[C10H14+H]+H+;137.0939:[C9H12O]+H+;145.1008:[C11H15-2H]+;147.1185:[C11H15]+;157.1013:[C12H15-2H]+;158.107:[C12H15-H]+;159.1169:[C12H15]+;160.1199:[C12H15]+H+;161.0953:[C11H12O]+H+;173.1335:[C13H19-2H]+;174.1391:[C13H19-H]+;175.1121:[C12H15O]+;175.1487:[C13H19]+;177.1282:[C12H15O+H]+H+;193.1595:[C13H21O]+;199.1477:[C15H20-H]+;200.1528:[C15H20]+;201.1633:[C15H20]+H+;217.1594:[C15H20O]+H+ UHFFFAOYSA QDJLGPYYUWPGPQ 580.0590011761401 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0445_28.6;105.0697_93.2;106.0406_27.3;107.0859_233.1;111.0827_32.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;131.0851_93.2;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;145.1008_36.6;147.1185_44.0;157.1013_239.8;158.107_39.3;159.1169_999.0;160.1199_159.8;161.0953_32.6;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 41 63 722 722_CNP0414376 0.8976509072519372 0.7864042855460686 InChI=1S/C15H22O2/c1-13(2)5-9-4-10-7-17-12(16)15(10)8-14(15,3)11(9)6-13/h4,9,11-12,16H,5-8H2,1-3H3 1056.0;1244.0;1044.0;1504.0;1404.0;1404.0;1504.0;796.0;696.0;1520.0;1420.0;1492.0;1404.0;1504.0;1404.0;1392.0;1392.0;1404.0;1504.0;1404.0;1404.0;1392.0;1504.0;1604.0;1504.0;1404.0;1244.0;1144.0;1044.0;1044.0;1056.0;1256.0;796.0;696.0;1056.0;696.0;1256.0;1404.0;1280.0;1180.0;1080.0;360.0 2 43.0179:O([C])[C];79.055:[C]1[C][C]([C])[C][C]1;81.0702:[C]1[C][C]([C])[C][C]1;91.0546:C(=[C])([C])[C]1[C][C]1[C];92.0576:C(=[C])([C])[C]1[C][C]1[C];93.0707:C(=[C])([C])[C]1[C][C]1[C];95.0492:C1([C])([C][C]1[C][O])[C];95.0865:[C]1[C]C([C])([C])[C][C]1;97.1022:[C]1[C]C([C])([C])[C][C]1;105.0445:[C]1[C]O[C]C21[C][C]2[C];106.0406:[C]1[C]O[C]C21[C][C]2[C];107.0859:[C]([C]=[C])[C]C([C])([C])[C];111.0827:[C]([C])C1([C])[C][C]1[C][O];117.0696:[C]1[C]=C([C])[C]2[C]C2([C])[C]1;119.0852:[C]1[C]=C([C])[C]2[C]C2([C])[C]1;121.1013:[C]([C]=[C])[C][C]C([C])([C])[C];123.1178:[C]([C]C([C])([C])[C])([C])[C][C];125.0952:[C]([C]=[C][C][O])[C][C]([C])[C];131.0851:[C]1[C]=C([C])[C]2[C]C2([C])[C]1[C];133.1007:[C]1[C]=C([C])[C]2[C]C2([C])[C]1[C];135.08:[C]1[C]=C([C][O])[C]2[C]C2([C])[C]1;136.1213:[C]([C]C([C])([C])[C])C1([C])[C][C]1;137.0939:[C]([C]=[C][C][O])[C]C([C])([C])[C];144.0913:[C]1([C]=C([C])[C]2[C]C2([C])[C]1[C])[C];145.1008:[C]1([C]=C([C])[C]2[C]C2([C])[C]1[C])[C];147.1185:[C]1([C]=C([C])[C]2[C]C2([C])[C]1[C])[C];157.1013:[C]12[C]=[C][C]3[C]C3([C])[C]2[C][C]([C])[C]1;158.107:[C]12[C]=[C][C]3[C]C3([C])[C]2[C][C]([C])[C]1;159.1169:[C]12[C]=[C][C]3[C]C3([C])[C]2[C][C]([C])[C]1;160.1199:[C]12[C]=[C][C]3[C]C3([C])[C]2[C][C]([C])[C]1;161.0953:[C]1[C]=C2[C]O[C]C32[C]C3([C])[C]1[C];171.1167:[C]12[C]=C([C])[C]3[C]C3([C])[C]2[C][C]([C])[C]1;173.1335:[C]12[C]=[C][C]3[C]C3([C])[C]2[C]C([C])([C])[C]1;174.1391:[C]12[C]=[C][C]3[C]C3([C])[C]2[C]C([C])([C])[C]1;175.1121:[C]1([C]=C2[C]O[C]C32[C]C3([C])[C]1[C])[C];175.1487:[C]12[C]=[C][C]3[C]C3([C])[C]2[C]C([C])([C])[C]1;177.1282:[C]1([C]=C2[C]O[C]C32[C]C3([C])[C]1[C])[C];193.1595:[C]1([C]=[C][C][O])[C]C([C])([C])[C][C]1[C]([C])[C];199.1477:[C]12[C]=C([C])C3([C]C3([C])[C]2[C]C([C])([C])[C]1)[C];200.1528:[C]12[C]=C([C])C3([C]C3([C])[C]2[C]C([C])([C])[C]1)[C];201.1633:[C]12[C]=C([C])C3([C]C3([C])[C]2[C]C([C])([C])[C]1)[C];217.1594:[C]12[C]=C3[C]O[C]C43[C]C4([C])[C]2[C]C([C])([C])[C]1 234.161979944 CNP0207814 C15H22O2 43.0179:[C2H2O]+H+;79.055:[C6H9-2H]+;81.0702:[C6H9]+;91.0546:[C7H8-H]+;92.0576:[C7H8]+;93.0707:[C7H8]+H+;95.0492:[C6H8O-H]+;95.0865:[C7H12-H]+;97.1022:[C7H12]+H+;105.0445:[C7H7O-2H]+;106.0406:[C7H7O-H]+;107.0859:[C8H12-H]+;111.0827:[C7H10O]+H+;117.0696:[C9H10-H]+;119.0852:[C9H10]+H+;121.1013:[C9H13]+;123.1178:[C9H15]+;125.0952:[C8H12O]+H+;131.0851:[C10H12-H]+;133.1007:[C10H12]+H+;135.08:[C9H10O]+H+;136.1213:[C10H16]+;137.0939:[C9H14O-H]+;144.0913:[C11H14-2H]+;145.1008:[C11H14-H]+;147.1185:[C11H14]+H+;157.1013:[C12H15-2H]+;158.107:[C12H15-H]+;159.1169:[C12H15]+;160.1199:[C12H15]+H+;161.0953:[C11H12O]+H+;171.1167:[C13H17-2H]+;173.1335:[C13H18-H]+;174.1391:[C13H18]+;175.1121:[C12H14O]+H+;175.1487:[C13H18]+H+;177.1282:[C12H14O+2H]+H+;193.1595:[C13H20O]+H+;199.1477:[C15H21-2H]+;200.1528:[C15H21-H]+;201.1633:[C15H21]+;217.1594:[C15H20O]+H+ UHFFFAOYSA JPFARHSFKRUMBZ 576.4776009839817 43.0179_37.3;79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0445_28.6;106.0406_27.3;107.0859_233.1;111.0827_32.6;117.0696_86.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;131.0851_93.2;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;144.0913_39.3;145.1008_36.6;147.1185_44.0;157.1013_239.8;158.107_39.3;159.1169_999.0;160.1199_159.8;161.0953_32.6;171.1167_42.0;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 42 63 722 722_CNP0207814 0.8971109222850462 0.7858349516910373 InChI=1S/C15H22O2/c1-9(2)11-5-4-10(3)12-6-7-13(15(16)17)14(12)8-11/h6-7,9-11,14H,4-5,8H2,1-3H3,(H,16,17) 1520.0;1244.0;1044.0;1044.0;1144.0;1244.0;1639.0;1244.0;796.0;1144.0;1056.0;1044.0;1156.0;1244.0;1144.0;1044.0;1044.0;1144.0;1144.0;1044.0;1256.0;1144.0;1639.0;896.0;796.0;696.0;796.0;1244.0;1144.0;1044.0;1056.0;896.0;696.0;696.0;808.0;796.0;1191.0;1639.0;1303.0;1203.0;1103.0;360.0 2 43.0179:[C]([C])=O;79.055:[C]=1[C]=[C][C]([C])[C]1;81.0702:[C][C][C]([C])[C]=[C];91.0546:[C]=1[C]=C([C][C])[C][C]1;92.0576:[C]=1[C]=C([C][C])[C][C]1;93.0707:[C]=1[C]=C([C][C])[C][C]1;95.0492:[C]=1[C]=[C][C]C1[C][O];95.0865:[C]([C][C][C])[C][C][C];97.1022:[C]([C])[C]([C])[C]([C])[C];103.0562:[C]=1[C]=C([C]([C])[C])[C][C]1;105.0445:[C]=1[C]=[C][C]([C])C1[C]=O;105.0697:[C]=1[C]=C([C]([C])[C])[C][C]1;106.0406:[C]=1[C]=[C][C]([C])C1[C]=O;107.0859:[C]=1[C]=C([C]([C])[C])[C][C]1;117.0696:[C]=1[C]=C([C]([C])[C])[C]([C])[C]1;119.0852:[C]=1[C]=C([C]([C])[C])[C]([C])[C]1;121.1013:[C]1[C][C]([C])C(=[C])[C][C][C]1;123.1178:[C]1[C][C]([C])C(=[C])[C][C][C]1;131.0851:[C][C][C]([C])C1=[C][C]=[C][C]1[C];133.1007:[C][C][C]([C])C1=[C][C]=[C][C]1[C];135.08:[C]=1[C]=C([C]([C])[C])[C]C1[C]=O;136.1213:[C]([C][C]([C])[C]=[C])[C][C]([C])[C];137.0939:[C]=1[C]=C([C]([C])[C])[C]C1[C][O];143.0852:[C]1[C][C]([C])C2=[C][C]=[C][C]2[C][C]1;144.0913:[C]1[C][C]([C])C2=[C][C]=[C][C]2[C][C]1;145.1008:[C]1[C][C]([C])C2=[C][C]=[C][C]2[C][C]1;147.1185:[C]1[C][C]([C])C2=[C][C]=[C][C]2[C][C]1;158.107:[C]=1[C]=C([C][C])[C]([C][C][C]([C])[C])[C]1;159.1169:[C]=1[C]=C([C][C])[C]([C][C][C]([C])[C])[C]1;160.1199:[C]=1[C]=C([C][C])[C]([C][C][C]([C])[C])[C]1;161.0953:[C][C][C]([C])C1=[C][C]=C([C]1[C])[C]=O;171.1167:[C]1[C][C]([C])C2=[C][C]=[C][C]2[C][C]1[C][C];173.1335:[C]1[C][C]([C])C2=[C][C]=[C][C]2[C][C]1[C][C];174.1391:[C]1[C][C]([C])C2=[C][C]=[C][C]2[C][C]1[C][C];175.1121:[C]1[C][C]([C])C2=[C][C]=C([C]2[C][C]1)[C]=O;175.1487:[C]1[C][C]([C])C2=[C][C]=[C][C]2[C][C]1[C][C];177.1282:[C]1[C][C]([C])C2=[C][C]=C([C]2[C][C]1)[C][O];193.1595:[C]=1[C]=C([C][C])[C]([C][C][C]([C])[C])C1[C][O];199.1477:[C]1[C][C]([C])C2=[C][C]=C([C]2[C][C]1[C]([C])[C])[C];200.1528:[C]1[C][C]([C])C2=[C][C]=C([C]2[C][C]1[C]([C])[C])[C];201.1633:[C]1[C][C]([C])C2=[C][C]=C([C]2[C][C]1[C]([C])[C])[C];217.1594:[C]1[C][C]([C])C2=[C][C]=C([C]2[C][C]1[C]([C])[C])[C]=O 234.161979944 CNP0155966 C15H22O2 43.0179:[C2O+2H]+H+;79.055:[C6H4+2H]+H+;81.0702:[C6H9]+;91.0546:[C7H6]+H+;92.0576:[C7H6+H]+H+;93.0707:[C7H6+2H]+H+;95.0492:[C6H4O+2H]+H+;95.0865:[C7H13-2H]+;97.1022:[C7H14-H]+;103.0562:[C8H8-H]+;105.0445:[C7H4O]+H+;105.0697:[C8H8]+H+;106.0406:[C7H4O+H]+H+;107.0859:[C8H8+2H]+H+;117.0696:[C9H10-H]+;119.0852:[C9H10]+H+;121.1013:[C9H13]+;123.1178:[C9H13+H]+H+;131.0851:[C10H12-H]+;133.1007:[C10H12]+H+;135.08:[C9H8O+2H]+H+;136.1213:[C10H17-H]+;137.0939:[C9H10O+2H]+H+;143.0852:[C11H13-2H]+;144.0913:[C11H13-H]+;145.1008:[C11H13]+;147.1185:[C11H13+H]+H+;158.107:[C12H16-2H]+;159.1169:[C12H16-H]+;160.1199:[C12H16]+;161.0953:[C11H12O]+H+;171.1167:[C13H17-2H]+;173.1335:[C13H17]+;174.1391:[C13H17]+H+;175.1121:[C12H13O+H]+H+;175.1487:[C13H17+H]+H+;177.1282:[C12H15O+H]+H+;193.1595:[C13H18O+2H]+H+;199.1477:[C15H21-2H]+;200.1528:[C15H21-H]+;201.1633:[C15H21]+;217.1594:[C15H20O]+H+ UHFFFAOYSA IHNAAHBUSNYLDV 576.0602479494933 43.0179_37.3;79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;103.0562_34.6;105.0445_28.6;105.0697_93.2;106.0406_27.3;107.0859_233.1;117.0696_86.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;131.0851_93.2;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;143.0852_38.0;144.0913_39.3;145.1008_36.6;147.1185_44.0;158.107_39.3;159.1169_999.0;160.1199_159.8;161.0953_32.6;171.1167_42.0;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 42 63 722 722_CNP0155966 0.8952653806651715 0.7854940253203421 InChI=1S/C15H22O2/c1-10-5-6-13(16)15(4)8-7-11(9-12(10)15)14(2,3)17/h5-6,11-12,17H,1,7-9H2,2-4H3 796.0;348.0;1392.0;1156.0;1244.0;1044.0;1044.0;1056.0;1539.0;1044.0;1439.0;1044.0;1392.0;1144.0;1539.0;1244.0;1044.0;1144.0;1144.0;1539.0;1408.0;696.0;1056.0;1244.0;1639.0;1244.0;1044.0;1291.0;1191.0;1091.0;1091.0;696.0;1520.0;1420.0;348.0;1320.0;448.0;960.0;1203.0;1103.0;1103.0;360.0 2 43.0179:[C]([C])[O];59.0481:[C]([C])([C])[O];79.055:[C]=[C]C(=[C])[C][C];81.0702:[C]([C])([C])[C]([C])[C];93.0707:[C]1[C][C][C][C][C]1[C];95.0492:[C](=[C])C([C]([C])[C])=O;95.0865:[C]1[C][C][C][C][C]1[C];97.1022:[C][C][C]([C])[C]([C])[C];103.0562:[C]1=[C]C(=[C])[C][C]([C])[C]1;105.0445:[C]1=[C]C(=[C])[C][C]C1=O;105.0697:[C]1=[C]C(=[C])[C][C]([C])[C]1;106.0406:[C]1=[C]C(=[C])[C][C]C1=O;107.0859:[C]=[C]C(=[C])[C][C]([C])[C];111.0827:[C](=[C])C([C]([C])[C][C])=O;117.0696:[C]1=[C]C(=[C])[C]C([C])([C])[C]1;119.0852:[C]1[C][C][C][C]([C]=[C])[C]1[C];121.1013:[C]1[C][C][C][C]([C]=[C])[C]1[C];123.1178:[C]1[C][C][C][C]([C]=[C])[C]1[C];125.0952:[C]1[C][C][C][C]C1([C])[C]=O;131.0851:[C]1=[C]C(=[C])[C]([C])C([C])([C])[C]1;133.1007:[C]1[C][C][C][C](C(=[C])[C])[C]1[C];135.08:[C]1=[C]C(=[C])[C]C([C])([C])C1=O;136.1213:[C]1[C][C]([C][C][C]1[C])[C]([C])[C];137.0939:[C]1[C][C]([C][C][C]1[C])[C]([C])[O];144.0913:[C]1=[C]C(=[C])[C]([C])C([C])([C][C])[C]1;145.1008:[C]=[C]C(=[C])[C]1[C][C][C][C][C]1[C];147.1185:[C]=[C]C(=[C])[C]1[C][C][C][C][C]1[C];157.1013:[C]1=[C]C(=[C])[C]2[C][C][C][C]C2([C])[C]1;158.107:[C]1=[C]C(=[C])[C]2[C][C][C][C]C2([C])[C]1;159.1169:[C]1=[C]C(=[C])[C]2[C][C][C][C]C2([C])[C]1;160.1199:[C]1=[C]C(=[C])[C]2[C][C][C][C]C2([C])[C]1;161.0953:[C]1=[C]C(=[C])[C]2[C][C][C][C][C]2C1=O;173.1335:[C]1[C][C]([C][C](C(=[C])[C])[C]1[C])[C]([C])[C];174.1391:[C]1[C][C]([C][C](C(=[C])[C])[C]1[C])[C]([C])[C];175.1121:[C]1=[C]C(=[C])[C]2[C][C][C][C]C2([C])C1=O;175.1487:[C]1[C][C]([C][C](C(=[C])[C])[C]1[C])[C]([C])[C];177.1282:[C]1=[C]C(=[C])[C]2[C][C][C][C]C2([C])C1=O;193.1595:[C]1[C][C]([C][C](C(=[C])[C])[C]1[C])C([C])([C])[O];199.1477:[C]1=[C]C(=[C])[C]2[C][C]([C][C]C2([C])[C]1)[C]([C])[C];200.1528:[C]1=[C]C(=[C])[C]2[C][C]([C][C]C2([C])[C]1)[C]([C])[C];201.1633:[C]1=[C]C(=[C])[C]2[C][C]([C][C]C2([C])[C]1)[C]([C])[C];217.1594:[C]1=[C]C(=[C])[C]2[C][C]([C][C]C2([C])C1=O)[C]([C])[C] 234.161979944 CNP0436052 C15H22O2 43.0179:[C2H4O-H]+;59.0481:[C3H7O]+;79.055:[C6H7]+;81.0702:[C6H10-H]+;93.0707:[C7H11-2H]+;95.0492:[C6H7O]+;95.0865:[C7H11]+;97.1022:[C7H12]+H+;103.0562:[C8H8-H]+;105.0445:[C7H5O]+;105.0697:[C8H8]+H+;106.0406:[C7H5O]+H+;107.0859:[C8H10]+H+;111.0827:[C7H9O+H]+H+;117.0696:[C9H10-H]+;119.0852:[C9H13-2H]+;121.1013:[C9H13]+;123.1178:[C9H13+H]+H+;125.0952:[C8H11O+H]+H+;131.0851:[C10H12-H]+;133.1007:[C10H14-H]+;135.08:[C9H10O]+H+;136.1213:[C10H16]+;137.0939:[C9H15O-2H]+;144.0913:[C11H14-2H]+;145.1008:[C11H15-2H]+;147.1185:[C11H15]+;157.1013:[C12H15-2H]+;158.107:[C12H15-H]+;159.1169:[C12H15]+;160.1199:[C12H15]+H+;161.0953:[C11H12O]+H+;173.1335:[C13H19-2H]+;174.1391:[C13H19-H]+;175.1121:[C12H15O]+;175.1487:[C13H19]+;177.1282:[C12H15O+H]+H+;193.1595:[C13H21O]+;199.1477:[C15H20-H]+;200.1528:[C15H20]+;201.1633:[C15H20]+H+;217.1594:[C15H20O]+H+ UHFFFAOYSA YDANCEIYLMDJPP 575.8103301655965 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;103.0562_34.6;105.0445_28.6;105.0697_93.2;106.0406_27.3;107.0859_233.1;111.0827_32.6;117.0696_86.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;131.0851_93.2;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;144.0913_39.3;145.1008_36.6;147.1185_44.0;157.1013_239.8;158.107_39.3;159.1169_999.0;160.1199_159.8;161.0953_32.6;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 42 63 722 722_CNP0436052 0.8945010777350278 0.7845374020777568 InChI=1S/C15H22O2/c1-5-11(2)9-10-15(4)12(3)7-6-8-13(15)14(16)17/h5,8-9,12H,1,6-7,10H2,2-4H3,(H,16,17) 1520.0;1244.0;348.0;1244.0;1144.0;1044.0;1144.0;1044.0;1256.0;796.0;1256.0;1508.0;896.0;696.0;796.0;1144.0;1044.0;708.0;696.0;808.0;1244.0;1144.0;1044.0;1244.0;896.0;796.0;1056.0;896.0;696.0;696.0;1056.0;696.0;1256.0;1191.0;1103.0;1103.0;1203.0;360.0 2 43.0179:[C]([C])=O;79.055:[C]([C]=[C][C])[C][C];81.0702:[C](=[C])C([C])=[C][C];91.0546:[C](=[C])[C]=[C][C][C][C];92.0576:[C](=[C])[C]=[C][C][C][C];93.0707:[C](=[C])[C]=[C][C][C][C];95.0865:[C](=[C])[C]=[C][C][C][C];97.1022:[C]([C])[C]([C])[C]([C])[C];106.0406:[C]([C][C]=[C][C]=O)[C][C];107.0859:[C](=[C])C([C])=[C][C][C][C];111.0827:[C]([C][C]=[C][C]=O)[C][C];117.0696:[C](=[C])C([C])=[C][C][C]([C])[C];119.0852:[C]1[C][C]=[C]C([C])([C])[C]1[C];121.1013:[C]1[C][C]=[C]C([C])([C])[C]1[C];123.1178:[C]1[C][C]=[C]C([C])([C])[C]1[C];131.0851:[C](=[C])C([C])=[C][C][C]([C])[C]=[C];133.1007:[C](=[C])C([C])=[C][C][C]([C])[C]=[C];135.08:[C]1[C][C]=C([C]=O)[C]([C])[C]1[C];136.1213:[C](=[C])C([C])=[C][C][C]([C])[C][C];137.0939:[C]1[C][C]=C([C]=O)[C]([C])[C]1[C];144.0913:[C](=[C])C([C])=[C][C][C]([C])[C]=[C][C];145.1008:[C](=[C])C([C])=[C][C][C]([C])[C]=[C][C];147.1185:[C](=[C])C([C])=[C][C][C]([C])[C]=[C][C];158.107:[C](=[C])C([C])=[C][C]C([C])([C][C])[C]=[C];159.1169:[C]1[C][C]=[C]C([C])([C][C]=[C][C])[C]1[C];160.1199:[C]1[C][C]=[C]C([C])([C][C]=[C][C])[C]1[C];161.0953:[C](=[C])C([C])=[C][C][C]([C])C(=[C])[C]=O;171.1167:[C](=[C])[C]=[C][C]C1([C])[C]([C])[C][C][C]=[C]1;173.1335:[C](=[C])[C]=[C][C]C1([C])[C]([C])[C][C][C]=[C]1;174.1391:[C](=[C])[C]=[C][C]C1([C])[C]([C])[C][C][C]=[C]1;175.1121:[C](=[C])C([C])=[C][C][C]([C])C(=[C][C])[C]=O;175.1487:[C](=[C])C([C])=[C][C][C]1[C]([C])[C][C][C]=[C]1;177.1282:[C](=[C])C([C])=[C][C][C]([C])C(=[C][C])[C]=O;193.1595:[C]1[C][C]=C([C][O])C([C])([C][C]=[C][C])[C]1[C];199.1477:[C](=[C])C([C])=[C][C]C1([C])[C]([C])[C][C][C]=C1[C];200.1528:[C](=[C])C([C])=[C][C]C1([C])[C]([C])[C][C][C]=C1[C];201.1633:[C](=[C])C([C])=[C][C]C1([C])[C]([C])[C][C][C]=C1[C];217.1594:[C](=[C])C([C])=[C][C]C1([C])[C]([C])[C][C][C]=C1[C]=O 234.161979944 CNP0250370 C15H22O2 43.0179:[C2O+2H]+H+;79.055:[C6H9-2H]+;81.0702:[C6H9]+;91.0546:[C7H9-2H]+;92.0576:[C7H9-H]+;93.0707:[C7H9]+;95.0865:[C7H9+H]+H+;97.1022:[C7H13]+;106.0406:[C7H8O-2H]+;107.0859:[C8H12-H]+;111.0827:[C7H8O+2H]+H+;117.0696:[C9H11-2H]+;119.0852:[C9H13-2H]+;121.1013:[C9H13]+;123.1178:[C9H13+H]+H+;131.0851:[C10H12-H]+;133.1007:[C10H12]+H+;135.08:[C9H11O]+;136.1213:[C10H16]+;137.0939:[C9H11O+H]+H+;144.0913:[C11H14-2H]+;145.1008:[C11H14-H]+;147.1185:[C11H14]+H+;158.107:[C12H16-2H]+;159.1169:[C12H17-2H]+;160.1199:[C12H17-H]+;161.0953:[C11H12O]+H+;171.1167:[C13H17-2H]+;173.1335:[C13H17]+;174.1391:[C13H17]+H+;175.1121:[C12H14O]+H+;175.1487:[C13H18]+H+;177.1282:[C12H14O+2H]+H+;193.1595:[C13H19O+H]+H+;199.1477:[C15H19]+;200.1528:[C15H19]+H+;201.1633:[C15H19+H]+H+;217.1594:[C15H20O]+H+ UHFFFAOYSA NHASXRPHDCXJBS 575.1090727054491 43.0179_37.3;79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0865_86.6;97.1022_46.6;106.0406_27.3;107.0859_233.1;111.0827_32.6;117.0696_86.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;131.0851_93.2;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;144.0913_39.3;145.1008_36.6;147.1185_44.0;158.107_39.3;159.1169_999.0;160.1199_159.8;161.0953_32.6;171.1167_42.0;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 38 63 722 722_CNP0250370 0.8943671908844741 0.7844508778279629 InChI=1S/C15H22O2/c1-10-6-5-7-11-12(16)8-9-13(14(2,3)17)15(10,11)4/h7-10,13,17H,5-6H2,1-4H3 796.0;348.0;1156.0;1056.0;1244.0;1144.0;1044.0;1308.0;1144.0;1308.0;1408.0;1144.0;796.0;1256.0;1244.0;1044.0;1144.0;1392.0;1903.0;1408.0;796.0;1408.0;696.0;1639.0;1244.0;1044.0;1291.0;1191.0;1091.0;1091.0;696.0;1520.0;1420.0;348.0;1320.0;448.0;960.0;1203.0;1103.0;1103.0;360.0 2 43.0179:[C]([C])[O];59.0481:[C]([C])([C])[O];79.055:[C](=[C])[C][C]([C])[C];81.0702:[C](=[C])[C][C]([C])[C];91.0546:[C]1[C][C]=[C][C]([C])[C]1;92.0576:[C]1[C][C]=[C][C]([C])[C]1;93.0707:[C]1[C][C]=[C][C]([C])[C]1;95.0492:[C][C][C]=[C]C([C])=O;95.0865:[C]1[C][C]=[C][C]([C])[C]1;97.1022:[C]([C][C])[C]([C])[C][C];105.0445:[C]1=[C]C([C][C]([C])[C]1)=O;106.0406:[C][C][C]=[C]C([C]=[C])=O;107.0859:[C]1[C][C]=[C][C]([C])[C]1[C];111.0827:[C](=[C][C]=O)[C][C]([C])[C];119.0852:[C]1[C][C]=[C]C([C])([C]1[C])[C];121.1013:[C]1[C][C]=[C]C([C])([C]1[C])[C];123.1178:[C]1[C][C]=[C]C([C])([C]1[C])[C];125.0952:[C](=[C])[C](C([C])([C])[O])[C][C];131.0851:[C]1[C][C]=C([C][C])[C]([C])[C]1[C];133.1007:[C]1[C][C]=[C]C([C])([C]1[C])[C][C];135.08:[C]1[C][C]=C([C]=O)[C]([C])[C]1[C];136.1213:[C]1[C][C]=[C]C([C])([C]1[C])[C][C];137.0939:[C]1[C][C]=C([C]=O)[C]([C])[C]1[C];144.0913:[C]1[C][C]=C([C][C]=[C])[C]([C])[C]1[C];145.1008:[C]1[C][C]=[C]C([C])([C]1[C])[C][C]=[C];147.1185:[C]1[C][C]=[C]C([C])([C]1[C])[C][C]=[C];157.1013:[C]1[C][C]=C2[C][C]=[C][C]C2([C])[C]1[C];158.107:[C]1[C][C]=C2[C][C]=[C][C]C2([C])[C]1[C];159.1169:[C]1[C][C]=C2[C][C]=[C][C]C2([C])[C]1[C];160.1199:[C]1[C][C]=C2[C][C]=[C][C]C2([C])[C]1[C];161.0953:[C]1[C][C]=C2C([C]=[C][C]C2([C])[C]1)=O;173.1335:[C]1[C][C]=[C]C([C])([C]1[C])[C]([C])[C]([C])[C];174.1391:[C]1[C][C]=[C]C([C])([C]1[C])[C]([C])[C]([C])[C];175.1121:[C]1[C][C]=C2C([C]=[C][C]C2([C])[C]1[C])=O;175.1487:[C]1[C][C]=[C]C([C])([C]1[C])[C]([C])[C]([C])[C];177.1282:[C]1[C][C]=C2C([C]=[C][C]C2([C])[C]1[C])=O;193.1595:[C]1[C][C]=[C]C([C])([C]1[C])[C]([C])C([C])([C])[O];199.1477:[C]1[C][C]=C2[C][C]=[C][C]([C]([C])[C])C2([C])[C]1[C];200.1528:[C]1[C][C]=C2[C][C]=[C][C]([C]([C])[C])C2([C])[C]1[C];201.1633:[C]1[C][C]=C2[C][C]=[C][C]([C]([C])[C])C2([C])[C]1[C];217.1594:[C]1[C][C]=C2C([C]=[C][C]([C]([C])[C])C2([C])[C]1[C])=O 234.161979944 CNP0384100 C15H22O2 43.0179:[C2H4O-H]+;59.0481:[C3H7O]+;79.055:[C6H8-H]+;81.0702:[C6H8]+H+;91.0546:[C7H9-2H]+;92.0576:[C7H9-H]+;93.0707:[C7H9]+;95.0492:[C6H6O]+H+;95.0865:[C7H9+H]+H+;97.1022:[C7H12]+H+;105.0445:[C7H6O-H]+;106.0406:[C7H7O-H]+;107.0859:[C8H12-H]+;111.0827:[C7H8O+2H]+H+;119.0852:[C9H13-2H]+;121.1013:[C9H13]+;123.1178:[C9H13+H]+H+;125.0952:[C8H13O]+;131.0851:[C10H13-2H]+;133.1007:[C10H14-H]+;135.08:[C9H12O-H]+;136.1213:[C10H14+H]+H+;137.0939:[C9H12O]+H+;144.0913:[C11H14-2H]+;145.1008:[C11H15-2H]+;147.1185:[C11H15]+;157.1013:[C12H15-2H]+;158.107:[C12H15-H]+;159.1169:[C12H15]+;160.1199:[C12H15]+H+;161.0953:[C11H12O]+H+;173.1335:[C13H19-2H]+;174.1391:[C13H19-H]+;175.1121:[C12H15O]+;175.1487:[C13H19]+;177.1282:[C12H15O+H]+H+;193.1595:[C13H21O]+;199.1477:[C15H20-H]+;200.1528:[C15H20]+;201.1633:[C15H20]+H+;217.1594:[C15H20O]+H+ UHFFFAOYSA CSSWGHXLDCLRSF 575.0456456706975 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0445_28.6;106.0406_27.3;107.0859_233.1;111.0827_32.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;131.0851_93.2;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;144.0913_39.3;145.1008_36.6;147.1185_44.0;157.1013_239.8;158.107_39.3;159.1169_999.0;160.1199_159.8;161.0953_32.6;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 41 63 722 722_CNP0384100 0.8945971442787156 0.7841932664298473 InChI=1S/C15H22O2/c1-10(2)12-7-9-15(3)8-6-11(14(16)17)4-5-13(12)15/h5-6,10,12H,4,7-9H2,1-3H3,(H,16,17) 1520.0;1408.0;1308.0;1244.0;1144.0;1044.0;1420.0;1144.0;1492.0;1144.0;1044.0;1044.0;1144.0;1044.0;1044.0;960.0;1144.0;1044.0;1256.0;696.0;1639.0;896.0;796.0;696.0;796.0;1244.0;1144.0;1044.0;1056.0;896.0;696.0;696.0;808.0;696.0;1191.0;1639.0;1103.0;1103.0;1203.0;360.0 2 43.0179:[C]([C])=O;79.055:[C]1[C][C][C][C]1[C];81.0702:[C]1[C][C][C][C]1[C];91.0546:[C]1[C][C]C(=[C])[C]1[C];92.0576:[C]1[C][C]C(=[C])[C]1[C];93.0707:[C]1[C][C]C(=[C])[C]1[C];95.0492:[C][C]C(=[C][C])[C]=O;95.0865:[C]1[C][C]C(=[C])[C]1[C];97.1022:[C]([C])([C])[C]([C])[C]=[C];103.0562:[C]=1[C][C]=[C][C][C]([C])[C]1;105.0697:[C]=1[C][C]=[C][C][C]([C])[C]1;107.0859:[C]1[C][C]C(=[C])C1([C])[C];117.0696:[C]=1[C][C]=[C][C]C([C])([C])[C]1;119.0852:[C]=1[C][C]=[C][C]C([C])([C])[C]1;121.1013:[C]1[C][C]([C][C])C(=[C])[C]1[C];123.1178:[C]1[C][C]([C]([C])[C])[C][C]1[C];131.0851:[C]=1[C][C]=[C][C]C([C])([C][C])[C]1;133.1007:[C]=1[C][C]=[C][C]C([C])([C][C])[C]1;135.08:[C]=1[C]C(=[C][C][C]([C])[C]1)[C]=O;136.1213:[C]1[C][C]([C]([C])[C])C(=[C])[C]1[C];137.0939:[C]=1[C]C(=[C][C][C]([C])[C]1)[C][O];143.0852:[C]=1[C][C]=[C][C]C2([C])[C][C][C]C12;144.0913:[C]=1[C][C]=[C][C]C2([C])[C][C][C]C12;145.1008:[C]=1[C][C]=[C][C]C2([C])[C][C][C]C12;147.1185:[C]=1[C][C]=[C][C]C2([C])[C][C][C]C12;158.107:[C]=1[C][C]=[C][C][C]([C])C1[C][C]([C])[C];159.1169:[C]=1[C][C]=[C][C][C]([C])C1[C][C]([C])[C];160.1199:[C]=1[C][C]=[C][C][C]([C])C1[C][C]([C])[C];161.0953:[C]=1[C]C(=[C][C]C([C])([C][C])[C]1)[C]=O;171.1167:[C]=1[C][C]=[C][C]C2([C])[C][C][C]([C][C])C12;173.1335:[C]=1[C][C]=[C][C]C2([C])[C][C][C]([C][C])C12;174.1391:[C]=1[C][C]=[C][C]C2([C])[C][C][C]([C][C])C12;175.1121:[C]=1[C]C(=[C][C]C2([C])[C][C][C]C12)[C]=O;175.1487:[C]=1[C][C]=[C][C][C]2[C][C][C]([C]([C])[C])C12;177.1282:[C]=1[C]C(=[C][C]C2([C])[C][C][C]C12)[C][O];193.1595:[C]=1[C]C(=[C][C][C]([C])C1[C][C]([C])[C])[C][O];199.1477:[C]=1[C]C(=[C][C]C2([C])[C][C][C]([C]([C])[C])C12)[C];200.1528:[C]=1[C]C(=[C][C]C2([C])[C][C][C]([C]([C])[C])C12)[C];201.1633:[C]=1[C]C(=[C][C]C2([C])[C][C][C]([C]([C])[C])C12)[C];217.1594:[C]=1[C]C(=[C][C]C2([C])[C][C][C]([C]([C])[C])C12)[C]=O 234.161979944 CNP0215936 C15H22O2 43.0179:[C2O+2H]+H+;79.055:[C6H8-H]+;81.0702:[C6H8]+H+;91.0546:[C7H9-2H]+;92.0576:[C7H9-H]+;93.0707:[C7H9]+;95.0492:[C6H5O+H]+H+;95.0865:[C7H9+H]+H+;97.1022:[C7H11+H]+H+;103.0562:[C8H8-H]+;105.0697:[C8H8]+H+;107.0859:[C8H11]+;117.0696:[C9H10-H]+;119.0852:[C9H10]+H+;121.1013:[C9H13]+;123.1178:[C9H15]+;131.0851:[C10H12-H]+;133.1007:[C10H12]+H+;135.08:[C9H8O+2H]+H+;136.1213:[C10H16]+;137.0939:[C9H10O+2H]+H+;143.0852:[C11H13-2H]+;144.0913:[C11H13-H]+;145.1008:[C11H13]+;147.1185:[C11H13+H]+H+;158.107:[C12H16-2H]+;159.1169:[C12H16-H]+;160.1199:[C12H16]+;161.0953:[C11H12O]+H+;171.1167:[C13H17-2H]+;173.1335:[C13H17]+;174.1391:[C13H17]+H+;175.1121:[C12H13O+H]+H+;175.1487:[C13H18]+H+;177.1282:[C12H15O+H]+H+;193.1595:[C13H18O+2H]+H+;199.1477:[C15H19]+;200.1528:[C15H19]+H+;201.1633:[C15H19+H]+H+;217.1594:[C15H20O]+H+ UHFFFAOYSA IJONQLXWTMQRPH 574.8568023448137 43.0179_37.3;79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;103.0562_34.6;105.0697_93.2;107.0859_233.1;117.0696_86.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;131.0851_93.2;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;143.0852_38.0;144.0913_39.3;145.1008_36.6;147.1185_44.0;158.107_39.3;159.1169_999.0;160.1199_159.8;161.0953_32.6;171.1167_42.0;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 40 63 722 722_CNP0215936 0.8942410229126174 0.7828381438664739 InChI=1S/C15H22O2/c1-11-5-7-12(8-6-11)15(4)10-9-13(17-15)14(2,3)16/h5-8,13,16H,9-10H2,1-4H3 796.0;348.0;896.0;1168.0;348.0;348.0;448.0;1672.0;2032.0;1056.0;2132.0;1156.0;2032.0;1932.0;1672.0;1256.0;808.0;708.0;1932.0;2132.0;708.0;1256.0;808.0;708.0;708.0;2132.0;1584.0;808.0;708.0;1268.0;1168.0;1068.0;1068.0;696.0;348.0;448.0;1784.0;1280.0;1180.0;1080.0;360.0 2 43.0179:[C]([C])[O];59.0481:[C]([C])([C])[O];79.055:[c]1[c][c][c][c][c]1;81.0702:[C][C][C][C]([C])[C];91.0546:[c]1[c]c([C])[c][c][c]1;92.0576:[c]1[c]c([C])[c][c][c]1;93.0707:[c]1[c]c([C])[c][c][c]1;95.0492:[C]1[C][C]OC1([C])[c];95.0865:[C]([C])[C]([C])c([c])[c];103.0562:[c]1[c][c][c][c]c1[C][C];105.0445:[c]([c])c([c][c])[C]([C])[O];105.0697:[c]1[c][c][c][c]c1[C][C];106.0406:[c]([c])c([c][c])[C]([C])[O];107.0859:[c]([c])c([c])[C]([C])[C][C];111.0827:[C]1[C][C]OC1([C])[c][c];115.054:[c]1[c][c][c][c]c1[C]([C])[C];117.0696:[c]1[c]c([C])[c][c]c1[C][C];119.0852:[c]1[c]c([C])[c][c]c1[C][C];121.1013:[c]([c][c][C])[c][C]([C])[C][C];123.1178:[c]([c][c][C])[c][C]([C])[C][C];125.0952:[C]1[C][C]([C]([C])[C])O[C]1[C];129.0699:[c]1[c][c][c][c]c1[C]([C])[C][C];131.0851:[c]1[c]c([C])[c][c]c1[C]([C])[C];133.1007:[c]1[c]c([C])[c][c]c1[C]([C])[C];135.08:[c]1[c]c([C])[c][c]c1[C]([C])[O];136.1213:[c]([c][c][C])c([c])[C]([C])[C][C];137.0939:[C]1[C][C]([C]([C])[C])OC1([C])[c];145.1008:[c]1[c]c([C])[c][c]c1[C]([C])[C][C];147.1185:[c]1[c]c([C])[c][c]c1[C]([C])[C][C];157.1013:[c]1[c]c([C])[c][c]c1[C]([C])[C][C][C];158.107:[c]1[c]c([C])[c][c]c1[C]([C])[C][C][C];159.1169:[c]1[c]c([C])[c][c]c1[C]([C])[C][C][C];160.1199:[c]1[c]c([C])[c][c]c1[C]([C])[C][C][C];161.0953:[c]1[c][c][c][c]c1C2([C])[C][C][C]O2;175.1121:[c]1[c]c([C])[c][c]c1C2([C])[C][C][C]O2;177.1282:[c]1[c]c([C])[c][c]c1C2([C])[C][C][C]O2;193.1595:[c]([c][c][C])[c]C1([C])[C][C][C]([C]([C])[C])O1;199.1477:[c]1[c]c([C])[c][c]c1[C]([C])[C][C][C][C]([C])[C];200.1528:[c]1[c]c([C])[c][c]c1[C]([C])[C][C][C][C]([C])[C];201.1633:[c]1[c]c([C])[c][c]c1[C]([C])[C][C][C][C]([C])[C];217.1594:[c]1[c]c([C])[c][c]c1C2([C])[C][C][C]([C]([C])[C])O2 234.161979944 CNP0163231 C15H22O2 43.0179:[C2H4O-H]+;59.0481:[C3H7O]+;79.055:[C6H4+2H]+H+;81.0702:[C6H10-H]+;91.0546:[C7H7]+;92.0576:[C7H7]+H+;93.0707:[C7H7+H]+H+;95.0492:[C6H8O-H]+;95.0865:[C7H9+H]+H+;103.0562:[C8H7]+;105.0445:[C7H7O-2H]+;105.0697:[C8H7+H]+H+;106.0406:[C7H7O-H]+;107.0859:[C8H10]+H+;111.0827:[C7H9O+H]+H+;115.054:[C9H9-2H]+;117.0696:[C9H10-H]+;119.0852:[C9H10]+H+;121.1013:[C9H12]+H+;123.1178:[C9H12+2H]+H+;125.0952:[C8H13O]+;129.0699:[C10H11-2H]+;131.0851:[C10H12-H]+;133.1007:[C10H12]+H+;135.08:[C9H10O]+H+;136.1213:[C10H13+2H]+H+;137.0939:[C9H13O]+;145.1008:[C11H14-H]+;147.1185:[C11H14]+H+;157.1013:[C12H15-2H]+;158.107:[C12H15-H]+;159.1169:[C12H15]+;160.1199:[C12H15]+H+;161.0953:[C11H12O]+H+;175.1121:[C12H15O]+;177.1282:[C12H15O+H]+H+;193.1595:[C13H18O+2H]+H+;199.1477:[C15H21-2H]+;200.1528:[C15H21-H]+;201.1633:[C15H21]+;217.1594:[C15H20O]+H+ UHFFFAOYSA IFVHOZWUEJVVRF 573.8634229612943 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;103.0562_34.6;105.0445_28.6;105.0697_93.2;106.0406_27.3;107.0859_233.1;111.0827_32.6;115.054_79.9;117.0696_86.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;129.0699_133.2;131.0851_93.2;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;145.1008_36.6;147.1185_44.0;157.1013_239.8;158.107_39.3;159.1169_999.0;160.1199_159.8;161.0953_32.6;175.1121_36.0;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 41 63 722 722_CNP0163231 0.8983786861539943 0.7806394955207032 InChI=1S/C15H22O2/c1-8(2)11-6-5-9(3)13-12(11)7-10(4)14(16)15(13)17/h9-10,13,15,17H,1,5-7H2,2-4H3 1144.0;1044.0;960.0;1244.0;1144.0;1044.0;1656.0;1144.0;1508.0;1520.0;1244.0;1420.0;1044.0;1803.0;1244.0;1044.0;1144.0;1308.0;1144.0;1244.0;796.0;1244.0;796.0;1044.0;1256.0;1156.0;1056.0;796.0;1256.0;1156.0;1056.0;1056.0;1056.0;708.0;796.0;796.0;1144.0;1203.0;1103.0;1103.0;360.0 2 43.0179:[C]([C])=O;79.055:C(=[C])([C])[C]=[C][C];81.0702:[C]([C])[C]C(=[C])[C];91.0546:[C]1[C][C]([C])[C][C]=[C]1;92.0576:[C]1[C][C]([C])[C][C]=[C]1;93.0707:[C]1[C][C]([C])[C][C]=[C]1;95.0492:[C]([C])([C][C][C])[C]=O;95.0865:[C]1[C][C]([C])[C][C]=[C]1;97.1022:[C]([C][C][C])[C][C]=[C];105.0445:[C]1([C])[C][C][C][C]C1=O;105.0697:[C]1[C][C]([C])[C]C([C])=[C]1;106.0406:[C]1([C])[C][C][C][C]C1=O;107.0859:[C]([C])C(C(=[C])[C])=[C][C];111.0827:[C]1([C])[C][C][C][C]([C]1)[O];117.0696:[C]1[C][C]([C])[C][C]=C1[C]=[C];119.0852:[C]1[C][C]([C])[C][C]=C1[C]=[C];121.1013:[C]1[C][C]([C])[C][C]=C1[C]=[C];123.1178:[C]([C][C]([C])[C])[C]C(=[C])[C];125.0952:[C]1[C][C]([C])[C]([C]=[C]1)[C][O];131.0851:[C]1[C][C]([C])[C]C([C])=C1[C]=[C];133.1007:[C]1[C][C]([C])[C][C]=C1C(=[C])[C];135.08:[C]1[C][C]([C])[C](C([C])=[C]1)[C][O];136.1213:[C]1[C][C]([C])[C][C]=C1C(=[C])[C];137.0939:[C]1[C][C]([C])[C](C([C])=[C]1)[C][O];143.0852:[C]1[C][C]([C])[C]([C]=C1C(=[C])[C])[C];144.0913:[C]1[C][C]([C])[C]([C]=C1C(=[C])[C])[C];145.1008:[C]1[C][C]([C])[C]([C]=C1C(=[C])[C])[C];147.1185:[C]1[C][C]([C])[C]C([C])=C1C(=[C])[C];157.1013:[C]1[C][C]([C])[C](C([C])=C1C(=[C])[C])[C];158.107:[C]1[C][C]([C])[C](C([C])=C1C(=[C])[C])[C];159.1169:[C]1[C][C]([C])[C](C([C])=C1C(=[C])[C])[C];160.1199:[C]1[C][C]([C])[C](C([C])=C1C(=[C])[C])[C];161.0953:C(=[C])([C])[C]=C1[C][C]([C])C([C][C]1)=O;175.1121:[C]1[C][C]([C])[C]2C([C][C]([C])C([C]2)=O)=[C]1;175.1487:[C]1[C][C]([C])[C]C([C][C][C])=C1C(=[C])[C];177.1282:[C]1[C][C]([C])[C](C([C])=C1C(=[C])[C])[C][O];193.1595:[C]1[C][C]([C])[C](C([C][C][C])=C1[C]=[C])[C][O];199.1477:[C]1[C][C]([C])[C]2C([C][C]([C])[C][C]2)=C1C(=[C])[C];200.1528:[C]1[C][C]([C])[C]2C([C][C]([C])[C][C]2)=C1C(=[C])[C];201.1633:[C]1[C][C]([C])[C]2C([C][C]([C])[C][C]2)=C1C(=[C])[C];217.1594:[C]1[C][C]([C])[C]2C([C][C]([C])C([C]2)=O)=C1C(=[C])[C] 234.161979944 CNP0227111 C15H22O2 43.0179:[C2HO+H]+H+;79.055:[C6H7]+;81.0702:[C6H9]+;91.0546:[C7H9-2H]+;92.0576:[C7H9-H]+;93.0707:[C7H9]+;95.0492:[C6H7O]+;95.0865:[C7H9+H]+H+;97.1022:[C7H10+2H]+H+;105.0445:[C7H7O-2H]+;105.0697:[C8H11-2H]+;106.0406:[C7H7O-H]+;107.0859:[C8H11]+;111.0827:[C7H9O+H]+H+;117.0696:[C9H11-2H]+;119.0852:[C9H11]+;121.1013:[C9H11+H]+H+;123.1178:[C9H14]+H+;125.0952:[C8H11O+H]+H+;131.0851:[C10H13-2H]+;133.1007:[C10H14-H]+;135.08:[C9H13O-2H]+;136.1213:[C10H14+H]+H+;137.0939:[C9H13O]+;143.0852:[C11H13-2H]+;144.0913:[C11H13-H]+;145.1008:[C11H13]+;147.1185:[C11H16-H]+;157.1013:[C12H15-2H]+;158.107:[C12H15-H]+;159.1169:[C12H15]+;160.1199:[C12H15]+H+;161.0953:[C11H12O]+H+;175.1121:[C12H15O]+;175.1487:[C13H20-H]+;177.1282:[C12H18O-H]+;193.1595:[C13H19O+H]+H+;199.1477:[C15H20-H]+;200.1528:[C15H20]+;201.1633:[C15H20]+H+;217.1594:[C15H20O]+H+ UHFFFAOYSA FADWFQYYMOXRJB 572.251692777376 43.0179_37.3;79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0445_28.6;105.0697_93.2;106.0406_27.3;107.0859_233.1;111.0827_32.6;117.0696_86.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;131.0851_93.2;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;143.0852_38.0;144.0913_39.3;145.1008_36.6;147.1185_44.0;157.1013_239.8;158.107_39.3;159.1169_999.0;160.1199_159.8;161.0953_32.6;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 41 63 722 722_CNP0227111 0.8923981082136939 0.7804648148931276 InChI=1S/C15H22O2/c1-9-11-7-14(2,3)8-12(15(4,5)17)10(11)6-13(9)16/h6,8-9,11,17H,7H2,1-5H3 796.0;348.0;1244.0;1044.0;1539.0;1439.0;1439.0;696.0;1639.0;1044.0;1408.0;1408.0;1308.0;1156.0;1044.0;1244.0;1044.0;1144.0;1056.0;796.0;1408.0;1044.0;1408.0;1144.0;1244.0;1044.0;1291.0;1191.0;1091.0;1056.0;696.0;1520.0;1420.0;348.0;1320.0;448.0;960.0;1203.0;1103.0;1103.0;360.0 2 43.0179:[C]([C])[O];59.0481:[C]([C])([C])[O];79.055:[C]=[C]C([C])([C])[C];81.0702:[C]=[C]C([C])([C])[C];91.0546:[C]1([C])[C]([C])[C]=[C][C]1;92.0576:[C]1([C])[C]([C])[C]=[C][C]1;93.0707:[C]1([C])[C]([C])[C]=[C][C]1;95.0492:[C]1([C])[C][C]=[C]C1=O;95.0865:[C]1([C])[C]([C])[C]=[C][C]1;97.1022:[C]([C])[C][C][C]([C])[C];105.0445:[C]1([C])[C]C(=[C]C1=O)[C];105.0697:[C]1[C]C([C])([C])[C]=[C][C]1;106.0406:[C]1([C])[C]C(=[C]C1=O)[C];107.0859:[C](=[C][C]([C])[C])[C]([C])[C];111.0827:[C](=[C][C][C])C([C])([C])[O];117.0696:C1(=[C])[C][C]C([C])([C])[C]=[C]1;119.0852:C1(=[C])[C][C]C([C])([C])[C]=[C]1;121.1013:C1(=[C])[C][C]C([C])([C])[C]=[C]1;123.1178:[C](=[C]C([C])([C])[C])[C]([C])[C];125.0952:[C](=[C][C]([C])[C])C([C])([C])[O];133.1007:[C]([C])[C]1[C]C([C])([C])[C]=[C][C]1;135.08:[C]1=[C]C([C][C]1[C][C]([C])[C])=O;136.1213:[C]([C])[C]1[C]C([C])([C])[C]=[C][C]1;137.0939:[C]1=[C]C([C][C]1[C][C]([C])[C])=O;145.1008:[C]([C])[C]1[C]C([C])([C])[C]=[C]C1=[C];147.1185:[C]([C])[C]1[C]C([C])([C])[C]=[C]C1=[C];157.1013:[C]1([C])[C]2[C]C([C])([C])[C]=[C]C2=[C][C]1;158.107:[C]1([C])[C]2[C]C([C])([C])[C]=[C]C2=[C][C]1;159.1169:[C]1([C])[C]2[C]C([C])([C])[C]=[C]C2=[C][C]1;160.1199:C1(=[C])[C][C]C([C])([C])[C]=C1[C]([C])[C];161.0953:C12=[C]C([C][C]2[C]C([C])([C])[C]=[C]1)=O;173.1335:[C]([C])[C]1[C]C([C])([C])[C]=C([C]1)[C]([C])[C];174.1391:[C]([C])[C]1[C]C([C])([C])[C]=C([C]1)[C]([C])[C];175.1121:[C]1([C])[C]2[C]C([C])([C])[C]=[C]C2=[C]C1=O;175.1487:[C]([C])[C]1[C]C([C])([C])[C]=C([C]1)[C]([C])[C];177.1282:[C]1([C])[C]2[C]C([C])([C])[C]=[C]C2=[C]C1=O;193.1595:[C]([C])[C]1[C]C([C])([C])[C]=C([C]1)C([C])([C])[O];199.1477:[C]1([C])[C]2[C]C([C])([C])[C]=C(C2=[C][C]1)[C]([C])[C];200.1528:[C]1([C])[C]2[C]C([C])([C])[C]=C(C2=[C][C]1)[C]([C])[C];201.1633:[C]1([C])[C]2[C]C([C])([C])[C]=C(C2=[C][C]1)[C]([C])[C];217.1594:[C]1([C])[C]2[C]C([C])([C])[C]=C(C2=[C]C1=O)[C]([C])[C] 234.161979944 CNP0072274 C15H22O2 43.0179:[C2H4O-H]+;59.0481:[C3H7O]+;79.055:[C6H9-2H]+;81.0702:[C6H9]+;91.0546:[C7H8-H]+;92.0576:[C7H8]+;93.0707:[C7H8]+H+;95.0492:[C6H6O]+H+;95.0865:[C7H8+2H]+H+;97.1022:[C7H13]+;105.0445:[C7H6O-H]+;105.0697:[C8H10-H]+;106.0406:[C7H6O]+;107.0859:[C8H12-H]+;111.0827:[C7H11O]+;117.0696:[C9H11-2H]+;119.0852:[C9H11]+;121.1013:[C9H11+H]+H+;123.1178:[C9H14]+H+;125.0952:[C8H14O-H]+;133.1007:[C10H14-H]+;135.08:[C9H11O]+;136.1213:[C10H14+H]+H+;137.0939:[C9H11O+H]+H+;145.1008:[C11H15-2H]+;147.1185:[C11H15]+;157.1013:[C12H15-2H]+;158.107:[C12H15-H]+;159.1169:[C12H15]+;160.1199:[C12H16]+;161.0953:[C11H12O]+H+;173.1335:[C13H19-2H]+;174.1391:[C13H19-H]+;175.1121:[C12H15O]+;175.1487:[C13H19]+;177.1282:[C12H15O+H]+H+;193.1595:[C13H21O]+;199.1477:[C15H20-H]+;200.1528:[C15H20]+;201.1633:[C15H20]+H+;217.1594:[C15H20O]+H+ UHFFFAOYSA INMINHZDFXCZEL 572.1236422682753 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0445_28.6;105.0697_93.2;106.0406_27.3;107.0859_233.1;111.0827_32.6;117.0696_86.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;145.1008_36.6;147.1185_44.0;157.1013_239.8;158.107_39.3;159.1169_999.0;160.1199_159.8;161.0953_32.6;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 41 63 722 722_CNP0072274 0.8935598523810027 0.7782524256131058 InChI=1S/C15H22O2/c1-9(2)11-5-7-13(15(16)17)12-6-4-10(3)14(12)8-11/h5,7,9-10,12,14H,4,6,8H2,1-3H3,(H,16,17) 1520.0;1244.0;796.0;1144.0;1044.0;1044.0;796.0;696.0;1144.0;1044.0;1508.0;1144.0;1044.0;1044.0;1639.0;1144.0;1044.0;1056.0;1144.0;1256.0;896.0;796.0;696.0;796.0;1244.0;1144.0;1044.0;1056.0;896.0;696.0;696.0;808.0;796.0;1191.0;1639.0;1303.0;1203.0;1103.0;360.0 2 43.0179:[C]([C])=O;79.055:[C]1[C][C][C]([C])[C]1;81.0702:[C]([C])([C])C(=[C])[C];91.0546:[C]([C]=[C][C]([C])[C])=[C];92.0576:[C]([C]=[C][C]([C])[C])=[C];93.0707:[C]([C]=[C][C]([C])[C])=[C];95.0865:[C]1[C][C]([C])[C]([C])[C]1;97.1022:[C]1[C][C]([C])[C]([C])[C]1;105.0697:[C]1[C][C]([C])[C][C]1[C]=[C];107.0859:[C]1[C][C]([C])[C][C]1[C]=[C];117.0696:[C]1[C][C]([C])[C][C]1[C]=[C][C];119.0852:[C]1[C][C]([C])[C]([C])[C]1[C]=[C];121.1013:[C]1[C][C]([C])[C]([C])[C]1[C]=[C];123.1178:[C]([C])([C])C(=[C])[C][C][C][C];125.0952:[C]([C]=[C][C]([C])[C])=[C][C][O];131.0851:[C]=1[C]=C([C][C][C][C]1)[C]([C])[C];133.1007:[C]=1[C]=C([C][C][C][C]1)[C]([C])[C];135.08:[C]1[C][C]([C])[C][C]1C(=[C])[C]=O;136.1213:[C]([C])([C])C(=[C])[C][C][C]([C])[C];137.0939:[C]1[C][C]([C])[C][C]1C(=[C])[C]=O;143.0852:[C]1[C][C]([C])[C]2[C][C]=[C][C]=[C][C]12;144.0913:[C]1[C][C]([C])[C]2[C][C]=[C][C]=[C][C]12;145.1008:[C]1[C][C]([C])[C]2[C][C]=[C][C]=[C][C]12;147.1185:[C]1[C][C]([C])[C]2[C][C]=[C][C]=[C][C]12;158.107:[C]=1[C]=C([C][C]([C][C])[C][C]1)[C]([C])[C];159.1169:[C]=1[C]=C([C][C]([C][C])[C][C]1)[C]([C])[C];160.1199:[C]=1[C]=C([C][C]([C][C])[C][C]1)[C]([C])[C];161.0953:[C]=1[C]=C([C][C][C]C1[C]=O)[C]([C])[C];171.1167:[C]1[C][C]([C])[C]2[C]C(=[C][C]=[C][C]12)[C][C];173.1335:[C]1[C][C]([C])[C]2[C]C(=[C][C]=[C][C]12)[C][C];174.1391:[C]1[C][C]([C])[C]2[C]C(=[C][C]=[C][C]12)[C][C];175.1121:[C]1[C][C]([C])[C]2[C][C]=[C][C]=C([C]12)[C]=O;175.1487:[C]1[C][C]([C])[C]2[C]C(=[C][C]=[C][C]12)[C][C];177.1282:[C]1[C][C]([C])[C]2[C][C]=[C][C]=C([C]12)[C][O];193.1595:[C]=1[C]=C([C][C]([C][C])[C]C1[C][O])[C]([C])[C];199.1477:[C]1[C][C]([C])[C]2[C]C(=[C][C]=C([C]12)[C])[C]([C])[C];200.1528:[C]1[C][C]([C])[C]2[C]C(=[C][C]=C([C]12)[C])[C]([C])[C];201.1633:[C]1[C][C]([C])[C]2[C]C(=[C][C]=C([C]12)[C])[C]([C])[C];217.1594:[C]1[C][C]([C])[C]2[C]C(=[C][C]=C([C]12)[C]=O)[C]([C])[C] 234.161979944 CNP0232954 C15H22O2 43.0179:[C2O+2H]+H+;79.055:[C6H9-2H]+;81.0702:[C6H10-H]+;91.0546:[C7H8-H]+;92.0576:[C7H8]+;93.0707:[C7H8]+H+;95.0865:[C7H12-H]+;97.1022:[C7H12]+H+;105.0697:[C8H10-H]+;107.0859:[C8H10]+H+;117.0696:[C9H11-2H]+;119.0852:[C9H12-H]+;121.1013:[C9H12]+H+;123.1178:[C9H15]+;125.0952:[C8H10O+2H]+H+;131.0851:[C10H12-H]+;133.1007:[C10H12]+H+;135.08:[C9H10O]+H+;136.1213:[C10H17-H]+;137.0939:[C9H10O+2H]+H+;143.0852:[C11H13-2H]+;144.0913:[C11H13-H]+;145.1008:[C11H13]+;147.1185:[C11H13+H]+H+;158.107:[C12H16-2H]+;159.1169:[C12H16-H]+;160.1199:[C12H16]+;161.0953:[C11H12O]+H+;171.1167:[C13H17-2H]+;173.1335:[C13H17]+;174.1391:[C13H17]+H+;175.1121:[C12H13O+H]+H+;175.1487:[C13H17+H]+H+;177.1282:[C12H15O+H]+H+;193.1595:[C13H18O+2H]+H+;199.1477:[C15H21-2H]+;200.1528:[C15H21-H]+;201.1633:[C15H21]+;217.1594:[C15H20O]+H+ UHFFFAOYSA BYNOGUXCVFZVPZ 570.5018392236695 43.0179_37.3;79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0865_86.6;97.1022_46.6;105.0697_93.2;107.0859_233.1;117.0696_86.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;131.0851_93.2;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;143.0852_38.0;144.0913_39.3;145.1008_36.6;147.1185_44.0;158.107_39.3;159.1169_999.0;160.1199_159.8;161.0953_32.6;171.1167_42.0;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 39 63 722 722_CNP0232954 0.8912245885780229 0.7773482254987314 InChI=1S/C15H22O2/c1-9-4-6-12(11(3)15(16)17)8-14-10(2)5-7-13(9)14/h9,12-13H,3-8H2,1-2H3,(H,16,17) 796.0;696.0;1244.0;1144.0;796.0;1056.0;696.0;1044.0;1244.0;1256.0;796.0;1256.0;1244.0;796.0;696.0;1256.0;1144.0;1044.0;1156.0;696.0;1056.0;1244.0;1144.0;796.0;1244.0;1144.0;1044.0;1056.0;896.0;696.0;696.0;1056.0;796.0;1256.0;1639.0;1103.0;1103.0;1203.0;360.0 2 79.055:[C]1[C]C([C])=[C][C]1;81.0702:[C]1[C]C([C])=[C][C]1;91.0546:[C]1[C]C([C])=[C][C]1[C];92.0576:[C]1[C]C([C])=[C][C]1[C];93.0707:[C]1[C]C([C])=C([C])[C]1;95.0492:C(=[C])([C]([C])[C])[C]=O;95.0865:[C]1[C]C([C])=C([C])[C]1;97.1022:[C][C][C]([C])[C][C][C];105.0697:[C]1[C]C([C])=C([C])[C]1[C];106.0406:[C]([C])[C]([C])C(=[C])[C]=O;107.0859:[C]1[C]C([C])=[C][C]1[C][C];111.0827:[C]([C])[C]([C])C(=[C])[C]=O;119.0852:[C][C][C][C]1[C][C]C([C])=[C]1;121.1013:[C]1[C]C([C])=[C][C]1[C]([C])[C];123.1178:[C]1[C]C([C])=[C][C]1[C]([C])[C];125.0952:[C]([C][C][C])[C]C(=[C])[C]=O;131.0851:[C]1[C]C([C])=C([C][C][C]=[C])[C]1;133.1007:[C]1[C]C([C])=C([C][C][C]=[C])[C]1;135.08:[C]([C][C][C])[C]([C])C(=[C])[C]=O;136.1213:[C]1[C]C([C])=C([C])[C]1[C]([C])[C];137.0939:[C]([C][C][C])[C]([C])C(=[C])[C]=O;144.0913:[C]1[C]C([C])=C([C][C]([C])[C]=[C])[C]1;145.1008:[C]1[C]C([C])=C([C][C]([C])[C]=[C])[C]1;147.1185:[C]1[C][C][C]2[C][C]C([C])=C2[C][C]1;158.107:[C]1[C]C([C])=C([C][C][C]=[C])[C]1[C][C];159.1169:[C]1[C]C([C])=C([C][C][C]=[C])[C]1[C][C];160.1199:[C]1[C]C([C])=C([C][C][C]=[C])[C]1[C][C];161.0953:[C]1[C]C([C])=C([C][C]C(=[C])[C]=O)[C]1;171.1167:[C]1[C][C][C]2[C][C]C([C])=C2[C][C]1[C]=[C];173.1335:[C]1[C][C][C]2[C][C]C([C])=C2[C][C]1[C]=[C];174.1391:[C]1[C][C][C]2[C][C]C([C])=C2[C][C]1[C]=[C];175.1121:[C]1[C]C([C])=C([C][C]([C])C(=[C])[C]=O)[C]1;175.1487:[C]1[C][C][C]2[C][C]C([C])=C2[C][C]1[C]=[C];177.1282:[C]1[C]C([C])=C([C][C]([C])C(=[C])[C]=O)[C]1;193.1595:[C]1[C]C([C])=C([C][C]C(=[C])[C][O])[C]1[C][C];199.1477:[C]1[C][C]([C])[C]2[C][C]C([C])=C2[C][C]1C(=[C])[C];200.1528:[C]1[C][C]([C])[C]2[C][C]C([C])=C2[C][C]1C(=[C])[C];201.1633:[C]1[C][C]([C])[C]2[C][C]C([C])=C2[C][C]1C(=[C])[C];217.1594:[C]1[C][C]([C])[C]2[C][C]C([C])=C2[C][C]1C(=[C])[C]=O 234.161979944 CNP0325693 C15H22O2 79.055:[C6H8-H]+;81.0702:[C6H8]+H+;91.0546:[C7H9-2H]+;92.0576:[C7H9-H]+;93.0707:[C7H10-H]+;95.0492:[C6H6O]+H+;95.0865:[C7H10]+H+;97.1022:[C7H13]+;105.0697:[C8H11-2H]+;106.0406:[C7H8O-2H]+;107.0859:[C8H12-H]+;111.0827:[C7H8O+2H]+H+;119.0852:[C9H13-2H]+;121.1013:[C9H14-H]+;123.1178:[C9H14]+H+;125.0952:[C8H10O+2H]+H+;131.0851:[C10H12-H]+;133.1007:[C10H12]+H+;135.08:[C9H12O-H]+;136.1213:[C10H16]+;137.0939:[C9H12O]+H+;144.0913:[C11H14-2H]+;145.1008:[C11H14-H]+;147.1185:[C11H16-H]+;158.107:[C12H16-2H]+;159.1169:[C12H16-H]+;160.1199:[C12H16]+;161.0953:[C11H12O]+H+;171.1167:[C13H17-2H]+;173.1335:[C13H17]+;174.1391:[C13H17]+H+;175.1121:[C12H14O]+H+;175.1487:[C13H17+H]+H+;177.1282:[C12H14O+2H]+H+;193.1595:[C13H18O+2H]+H+;199.1477:[C15H19]+;200.1528:[C15H19]+H+;201.1633:[C15H19+H]+H+;217.1594:[C15H20O]+H+ UHFFFAOYSA HEIJYTOSZVGQPT 569.8390108002689 79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0697_93.2;106.0406_27.3;107.0859_233.1;111.0827_32.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;131.0851_93.2;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;144.0913_39.3;145.1008_36.6;147.1185_44.0;158.107_39.3;159.1169_999.0;160.1199_159.8;161.0953_32.6;171.1167_42.0;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 39 63 722 722_CNP0325693 0.8905687529225506 0.7768333733127811 InChI=1S/C15H22O2/c1-13(2)7-10-6-11(9-16)15(4-5-15)14(3,17)12(10)8-13/h6-7,12,16-17H,4-5,8-9H2,1-3H3 796.0;1492.0;1044.0;1144.0;1408.0;1308.0;796.0;796.0;696.0;1244.0;960.0;1244.0;1244.0;1044.0;1056.0;1256.0;1144.0;1156.0;1056.0;1044.0;1520.0;796.0;1244.0;1144.0;1044.0;1044.0;1044.0;1156.0;1056.0;1156.0;1044.0;1256.0;796.0;1060.0;720.0;820.0;920.0;360.0 2 43.0179:[C]([C])[O];59.0481:[C]([C])([C])[O];79.055:[C]1=[C][C]([C])[C][C]1;81.0702:[C]1=[C][C]([C])[C][C]1;91.0546:C1([C])=[C][C]([C])[C][C]1;92.0576:C1([C])=[C][C]([C])[C][C]1;93.0707:[C]1=[C]C([C])([C])[C][C]1;95.0492:[C]1[C][C]1C(=[C])[C][O];95.0865:[C]1=[C]C([C])([C])[C][C]1;106.0406:[C]1[C]C1([C]=[C])[C]([C])[O];107.0859:C1([C])=[C]C([C])([C])[C][C]1;111.0827:[C]1[C]C1([C]=[C])[C]([C])[O];117.0696:C1([C]=[C])=[C]C([C])([C])[C][C]1;119.0852:C1([C]=[C])=[C]C([C])([C])[C][C]1;121.1013:[C]1=[C]C([C])([C])[C][C]1[C][C];123.1178:[C]1=[C]C([C])([C])[C][C]1[C][C];125.0952:[C]1=[C][C]([C])[C][C]1[C]([C])[O];131.0851:C1([C]=[C][C])=[C]C([C])([C])[C][C]1;133.1007:C1([C]=[C][C])=[C]C([C])([C])[C][C]1;135.08:C1([C]=[C][C][O])=[C][C]([C])[C][C]1;136.1213:C1([C])=[C]C([C])([C])[C][C]1[C][C];137.0939:[C]1=[C]C([C])([C])[C][C]1[C]([C])[O];157.1013:[C]1[C][C]1[C]=[C]C2=[C]C([C])([C])[C][C]2;158.107:[C]1[C][C]1[C]=[C]C2=[C]C([C])([C])[C][C]2;159.1169:[C]1[C][C]1[C]=[C]C2=[C]C([C])([C])[C][C]2;160.1199:[C]1[C][C]1[C]=[C]C2=[C]C([C])([C])[C][C]2;161.0953:[C]1[C]C12[C]=[C]C(=[C])[C]([C])C2([C])[O];171.1167:[C]1[C][C]1C(=[C]C2=[C]C([C])([C])[C][C]2)[C];173.1335:[C]1[C][C]1C(=[C]C2=[C]C([C])([C])[C][C]2)[C];174.1391:[C]1[C][C]1C(=[C]C2=[C]C([C])([C])[C][C]2)[C];175.1121:C=12[C]=[C][C]C([C])([C]2[C]C([C])([C])[C]1)[O];175.1487:[C]1[C][C]1C(=[C]C2=[C]C([C])([C])[C][C]2)[C];177.1282:[C]1[C][C]1C([C])([C]2[C]C([C])([C])[C]=[C]2)[O];193.1595:[C]1[C][C]1C([C])([C]2[C]C([C])([C])[C]=C2[C])[O];199.1477:[C]1[C]C12C(=[C]C3=[C]C([C])([C])[C][C]3[C]2[C])[C];200.1528:[C]1[C]C12C(=[C]C3=[C]C([C])([C])[C][C]3[C]2[C])[C];201.1633:[C]1[C]C12C(=[C]C3=[C]C([C])([C])[C][C]3[C]2[C])[C];217.1594:[C]1[C]C12C(=[C]C3=[C]C([C])([C])[C][C]3C2([C])[O])[C] 234.161979944 CNP0392586 C15H22O2 43.0179:[C2H4O-H]+;59.0481:[C3H5O+H]+H+;79.055:[C6H7]+;81.0702:[C6H7+H]+H+;91.0546:[C7H8-H]+;92.0576:[C7H8]+;93.0707:[C7H10-H]+;95.0492:[C6H8O-H]+;95.0865:[C7H10]+H+;106.0406:[C7H8O-2H]+;107.0859:[C8H11]+;111.0827:[C7H8O+2H]+H+;117.0696:[C9H11-2H]+;119.0852:[C9H11]+;121.1013:[C9H12]+H+;123.1178:[C9H12+2H]+H+;125.0952:[C8H11O+H]+H+;131.0851:[C10H12-H]+;133.1007:[C10H12]+H+;135.08:[C9H11O]+;136.1213:[C10H13+2H]+H+;137.0939:[C9H14O-H]+;157.1013:[C12H15-2H]+;158.107:[C12H15-H]+;159.1169:[C12H15]+;160.1199:[C12H15]+H+;161.0953:[C11H13O]+;171.1167:[C13H16-H]+;173.1335:[C13H16]+H+;174.1391:[C13H16+H]+H+;175.1121:[C12H15O]+;175.1487:[C13H16+2H]+H+;177.1282:[C12H18O-H]+;193.1595:[C13H19O+H]+H+;199.1477:[C15H18]+H+;200.1528:[C15H18+H]+H+;201.1633:[C15H18+2H]+H+;217.1594:[C15H20O]+H+ UHFFFAOYSA YEDYYAKSTVQMBN 569.4615958262242 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;106.0406_27.3;107.0859_233.1;111.0827_32.6;117.0696_86.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;131.0851_93.2;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;157.1013_239.8;158.107_39.3;159.1169_999.0;160.1199_159.8;161.0953_32.6;171.1167_42.0;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 38 63 722 722_CNP0392586 0.8904829816847974 0.7746051019789708 InChI=1S/C15H22O2/c1-10-3-6-14-12(9-10)5-4-11(2)13(14)7-8-15(16)17/h4-5,7-8,10-14H,3,6,9H2,1-2H3,(H,16,17) 1172.0;1244.0;1044.0;1144.0;1044.0;1044.0;1056.0;796.0;696.0;1520.0;1244.0;1420.0;1044.0;1803.0;1144.0;1044.0;796.0;696.0;1639.0;1144.0;1044.0;1044.0;1244.0;1144.0;796.0;1244.0;1144.0;1044.0;1056.0;896.0;696.0;696.0;1056.0;712.0;1256.0;1256.0;1103.0;1103.0;1203.0;360.0 2 43.0179:[C]([C])=O;79.055:[C]1[C][C][C][C][C]1;81.0702:[C]1[C][C][C][C][C]1;91.0546:[C]=[C][C]([C])[C][C]=[C];92.0576:[C]=[C][C]([C])[C][C]=[C];93.0707:[C]=[C][C]([C])[C][C]=[C];95.0492:[C](=[C][C][C][C])[C]=O;95.0865:[C]1[C][C]([C])[C][C][C]1;97.1022:[C]1[C][C]([C])[C][C][C]1;105.0445:[C](=[C][C][C]([C])[C])[C]=O;105.0697:[C](=[C])[C]1[C][C][C][C][C]1;106.0406:[C](=[C][C][C]([C])[C])[C]=O;107.0859:[C](=[C])[C]1[C][C][C][C][C]1;111.0827:[C](=[C][C][C]([C])[C])[C][O];117.0696:[C]1=[C][C]([C])[C]([C]=[C])[C][C]1;119.0852:[C]1=[C][C]([C])[C]([C]=[C])[C][C]1;121.1013:[C](=[C])[C]1[C][C]([C])[C][C][C]1;123.1178:[C](=[C])[C]1[C][C]([C])[C][C][C]1;125.0952:[C]=[C][C]([C])[C][C]=[C][C][O];131.0851:[C]1=[C][C]([C])[C]([C]=[C])[C]([C])[C]1;133.1007:[C]1=[C][C]([C])[C]([C]=[C])[C]([C])[C]1;136.1213:[C](=[C][C][C])[C]1[C][C][C][C][C]1;144.0913:[C]1=[C][C]([C])[C]([C]=[C])[C]([C])[C]1[C];145.1008:[C]1=[C][C]([C])[C]([C]=[C])[C]([C])[C]1[C];147.1185:[C]1=[C][C]([C])[C][C]2[C][C][C][C][C]12;158.107:[C]1=[C][C]([C])[C]([C]=[C])[C]([C][C])[C]1[C];159.1169:[C]1=[C][C]([C])[C]([C]=[C])[C]([C][C])[C]1[C];160.1199:[C]1=[C][C]([C])[C]([C]=[C])[C]([C][C])[C]1[C];161.0953:[C]1=[C][C]([C])[C]([C]=[C][C]=O)[C]([C])[C]1;171.1167:[C]1=[C][C]([C])[C]([C]=[C])[C]2[C][C][C][C][C]12;173.1335:[C]1=[C][C]([C])[C]([C]=[C])[C]2[C][C][C][C][C]12;174.1391:[C]1=[C][C]([C])[C]([C]=[C])[C]2[C][C][C][C][C]12;175.1121:[C]1=[C][C]([C])[C]([C]=[C][C]=O)[C]([C])[C]1[C];175.1487:[C]1=[C][C]([C])[C]([C])[C]2[C][C][C]([C])[C][C]12;177.1282:[C]1=[C][C]([C])[C]([C]=[C][C]=O)[C]([C])[C]1[C];193.1595:[C]1[C][C]([C])[C][C][C]1[C]([C]=[C][C]=O)[C][C];199.1477:[C]1=[C][C]([C])[C]([C]=[C][C])[C]2[C][C][C]([C])[C][C]12;200.1528:[C]1=[C][C]([C])[C]([C]=[C][C])[C]2[C][C][C]([C])[C][C]12;201.1633:[C]1=[C][C]([C])[C]([C]=[C][C])[C]2[C][C][C]([C])[C][C]12;217.1594:[C]1=[C][C]([C])[C]([C]=[C][C]=O)[C]2[C][C][C]([C])[C][C]12 234.161979944 CNP0279354 C15H22O2 43.0179:[C2O+2H]+H+;79.055:[C6H9-2H]+;81.0702:[C6H9]+;91.0546:[C7H8-H]+;92.0576:[C7H8]+;93.0707:[C7H8]+H+;95.0492:[C6H6O]+H+;95.0865:[C7H12-H]+;97.1022:[C7H12]+H+;105.0445:[C7H7O-2H]+;105.0697:[C8H11-2H]+;106.0406:[C7H7O-H]+;107.0859:[C8H11]+;111.0827:[C7H9O+H]+H+;117.0696:[C9H10-H]+;119.0852:[C9H10]+H+;121.1013:[C9H14-H]+;123.1178:[C9H14]+H+;125.0952:[C8H10O+2H]+H+;131.0851:[C10H12-H]+;133.1007:[C10H12]+H+;136.1213:[C10H15]+H+;144.0913:[C11H14-2H]+;145.1008:[C11H14-H]+;147.1185:[C11H16-H]+;158.107:[C12H16-2H]+;159.1169:[C12H16-H]+;160.1199:[C12H16]+;161.0953:[C11H12O]+H+;171.1167:[C13H17-2H]+;173.1335:[C13H17]+;174.1391:[C13H17]+H+;175.1121:[C12H14O]+H+;175.1487:[C13H20-H]+;177.1282:[C12H14O+2H]+H+;193.1595:[C13H18O+2H]+H+;199.1477:[C15H19]+;200.1528:[C15H19]+H+;201.1633:[C15H19+H]+H+;217.1594:[C15H20O]+H+ UHFFFAOYSA RUEMHNNYLHGNMT 567.8281503625282 43.0179_37.3;79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0445_28.6;105.0697_93.2;106.0406_27.3;107.0859_233.1;111.0827_32.6;117.0696_86.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;131.0851_93.2;133.1007_126.5;136.1213_32.0;144.0913_39.3;145.1008_36.6;147.1185_44.0;158.107_39.3;159.1169_999.0;160.1199_159.8;161.0953_32.6;171.1167_42.0;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 40 63 722 722_CNP0279354 0.8892520056466041 0.7726168122247484 InChI=1S/C15H22O2/c1-12-6-8-14(9-7-12)15(3,17)10-4-5-13(2)11-16/h5-9,16-17H,4,10-11H2,1-3H3 796.0;612.0;896.0;708.0;348.0;348.0;448.0;1572.0;1772.0;796.0;908.0;708.0;808.0;708.0;908.0;708.0;808.0;348.0;448.0;908.0;808.0;708.0;808.0;1072.0;972.0;972.0;1072.0;960.0;712.0;612.0;1784.0;720.0;820.0;920.0;360.0 2 43.0179:[C]([C])[O];59.0481:[C]([C])[C][O];79.055:[c]1[c][c][c][c][c]1;81.0702:[C]([C][C])=C([C])[C];91.0546:[c]1[c]c([C])[c][c][c]1;92.0576:[c]1[c]c([C])[c][c][c]1;93.0707:[c]1[c]c([C])[c][c][c]1;95.0492:[c]([c])c([c])[C]([C])[O];106.0406:[c]([c])c([c][c])[C]([C])[O];111.0827:[C]([C][C][C]([C])[O])=[C][C];115.054:[c]1[c]c([C])[c][c]c1[C][C];117.0696:[c]1[c]c([C])[c][c]c1[C][C];119.0852:[c]1[c]c([C])[c][c]c1[C][C];125.0952:[C]([C][C][C]([C])[O])=C([C])[C];129.0699:[c]1[c]c([C])[c][c]c1[C]([C])[C];131.0851:[c]1[c]c([C])[c][c]c1[C]([C])[C];133.1007:[c]1[c]c([C])[c][c]c1[C]([C])[C];135.08:[c]1[c]c([C])[c][c]c1[C]([C])[O];137.0939:[c]1[c]c([C])[c][c]c1[C]([C])[O];143.0852:[c]1[c]c([C])[c][c]c1[C]([C])[C][C];144.0913:[c]1[c]c([C])[c][c]c1[C]([C])[C][C];145.1008:[c]1[c]c([C])[c][c]c1[C]([C])[C][C];147.1185:[c]1[c]c([C])[c][c]c1[C]([C])[C][C];157.1013:[C][C][C][C]([C])c1[c][c]c([C])[c][c]1;158.107:[C][C][C][C]([C])c1[c][c]c([C])[c][c]1;159.1169:[C][C][C][C]([C])c1[c][c]c([C])[c][c]1;160.1199:[C][C][C][C]([C])c1[c][c]c([C])[c][c]1;161.0953:[C][C][C]C([C])(c1[c][c][c][c][c]1)[O];175.1121:[C][C][C]C([C])(c1[c][c]c([C])[c][c]1)[O];177.1282:[C][C][C]C([C])(c1[c][c]c([C])[c][c]1)[O];193.1595:[C]([C][C]C([C])([c][c][c][c][C])[O])=C([C])[C];199.1477:[C]([C][C][C]([C])c1[c][c]c([C])[c][c]1)=C([C])[C];200.1528:[C]([C][C][C]([C])c1[c][c]c([C])[c][c]1)=C([C])[C];201.1633:[C]([C][C][C]([C])c1[c][c]c([C])[c][c]1)=C([C])[C];217.1594:[C]([C][C]C([C])(c1[c][c]c([C])[c][c]1)[O])=C([C])[C] 234.161979944 CNP0287848 C15H22O2 43.0179:[C2H4O-H]+;59.0481:[C3H6O]+H+;79.055:[C6H4+2H]+H+;81.0702:[C6H9]+;91.0546:[C7H7]+;92.0576:[C7H7]+H+;93.0707:[C7H7+H]+H+;95.0492:[C6H7O]+;106.0406:[C7H8O-2H]+;111.0827:[C7H12O-H]+;115.054:[C9H9-2H]+;117.0696:[C9H9]+;119.0852:[C9H9+H]+H+;125.0952:[C8H13O]+;129.0699:[C10H11-2H]+;131.0851:[C10H11]+;133.1007:[C10H11+H]+H+;135.08:[C9H11O]+;137.0939:[C9H11O+H]+H+;143.0852:[C11H13-2H]+;144.0913:[C11H13-H]+;145.1008:[C11H13]+;147.1185:[C11H13+H]+H+;157.1013:[C12H14-H]+;158.107:[C12H14]+;159.1169:[C12H14]+H+;160.1199:[C12H14+H]+H+;161.0953:[C11H13O]+;175.1121:[C12H16O-H]+;177.1282:[C12H16O]+H+;193.1595:[C13H18O+2H]+H+;199.1477:[C15H18]+H+;200.1528:[C15H18+H]+H+;201.1633:[C15H18+2H]+H+;217.1594:[C15H20O]+H+ UHFFFAOYSA GIBUWLSTZDPUEL 566.3706245979283 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;106.0406_27.3;111.0827_32.6;115.054_79.9;117.0696_86.6;119.0852_193.1;125.0952_73.3;129.0699_133.2;131.0851_93.2;133.1007_126.5;135.08_34.6;137.0939_28.6;143.0852_38.0;144.0913_39.3;145.1008_36.6;147.1185_44.0;157.1013_239.8;158.107_39.3;159.1169_999.0;160.1199_159.8;161.0953_32.6;175.1121_36.0;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 35 63 722 722_CNP0287848 0.8936703416864676 0.771528789905018 InChI=1S/C15H22O2/c1-11(7-8-16)5-6-14-12(2)9-13(17)10-15(14,3)4/h5-8,13,17H,9-10H2,1-4H3 612.0;696.0;1044.0;1044.0;1408.0;1308.0;1244.0;348.0;1044.0;1144.0;1244.0;1044.0;1060.0;1044.0;1144.0;1244.0;908.0;708.0;808.0;696.0;1539.0;1072.0;696.0;1044.0;960.0;908.0;708.0;1639.0;1244.0;1144.0;1044.0;1072.0;972.0;796.0;972.0;696.0;612.0;1203.0;1103.0;1103.0;360.0 2 43.0179:[C]([C])=O;59.0481:[C]([C])([C])[O];79.055:[C](=[C])[C]=C([C])[C];81.0702:[C]([C])=[C][C]([C])[C];91.0546:[C](=[C][C][C])[C]=[C][C];92.0576:[C](=[C][C][C])[C]=[C][C];93.0707:[C]([C])=[C]C([C])([C])[C];95.0492:[C]=[C]C([C])=[C][C]=O;95.0865:[C]([C])=[C]C([C])([C])[C];97.1022:[C]([C])=[C]C([C])([C])[C];103.0562:[C](=[C]C([C])=[C])[C]=[C][C];105.0697:[C](=[C]C([C])=[C])[C]=[C][C];106.0406:[C](=[C]C([C])=[C][C]=O)[C];107.0859:[C](=[C])C(=[C][C])[C]([C])[C];111.0827:[C](=[C])[C]=C([C])[C][C][O];117.0696:[C](=[C]C([C])=[C])[C]=C([C])[C];119.0852:C=1([C])[C][C][C]C([C])([C])[C]1;121.1013:C=1([C])[C][C][C]C([C])([C])[C]1;123.1178:C=1([C])[C][C][C]C([C])([C])[C]1;125.0952:[C]=1[C][C]([C]C([C])([C])[C]1)[O];131.0851:[C](=[C]C([C])=[C][C])[C]=C([C])[C];133.1007:C=1([C])[C][C][C]C([C])([C])C1[C];135.08:[C](=[C]C([C])=[C][C]=O)[C]=[C][C];136.1213:[C](=[C])C(=C([C])[C])C([C])([C])[C];137.0939:[C]=1[C][C]([C]C([C])([C])C1[C])[O];145.1008:[C](=[C])C1=C([C])[C][C][C]C1([C])[C];147.1185:[C](=[C])C1=C([C])[C][C][C]C1([C])[C];158.107:[C](=[C]C([C])=[C][C])C(=[C][C])[C]([C])[C];159.1169:[C](=[C]C([C])=[C])C(=[C][C])C([C])([C])[C];160.1199:[C](=[C]C([C])=[C])C(=[C][C])C([C])([C])[C];161.0953:[C](=[C][C]=[C][C]=O)C(=[C][C])[C]([C])[C];173.1335:[C](=[C][C][C])C1=C([C])[C][C][C]C1([C])[C];174.1391:[C](=[C][C][C])C1=C([C])[C][C][C]C1([C])[C];175.1121:[C](=[C]C([C])=[C][C]=O)C(=[C][C])[C]([C])[C];175.1487:[C](=[C][C][C])C1=C([C])[C][C][C]C1([C])[C];177.1282:[C](=[C]C([C])=[C][C]=O)C(=[C][C])[C]([C])[C];193.1595:[C](=[C][C][C])C1=C([C])[C][C]([C]C1([C])[C])[O];199.1477:[C](=[C]C([C])=[C][C])C1=C([C])[C][C][C]C1([C])[C];200.1528:[C](=[C]C([C])=[C][C])C1=C([C])[C][C][C]C1([C])[C];201.1633:[C](=[C]C([C])=[C][C])C1=C([C])[C][C][C]C1([C])[C];217.1594:[C](=[C]C([C])=[C][C]=O)C1=C([C])[C][C][C]C1([C])[C] 234.161979944 CNP0306866 C15H22O2 43.0179:[C2H2O]+H+;59.0481:[C3H6O]+H+;79.055:[C6H7]+;81.0702:[C6H9]+;91.0546:[C7H8-H]+;92.0576:[C7H8]+;93.0707:[C7H11-2H]+;95.0492:[C6H7O]+;95.0865:[C7H11]+;97.1022:[C7H11+H]+H+;103.0562:[C8H9-2H]+;105.0697:[C8H9]+;106.0406:[C7H7O-H]+;107.0859:[C8H11]+;111.0827:[C7H9O+H]+H+;117.0696:[C9H11-2H]+;119.0852:[C9H13-2H]+;121.1013:[C9H13]+;123.1178:[C9H13+H]+H+;125.0952:[C8H12O]+H+;131.0851:[C10H12-H]+;133.1007:[C10H14-H]+;135.08:[C9H10O]+H+;136.1213:[C10H15]+H+;137.0939:[C9H13O]+;145.1008:[C11H15-2H]+;147.1185:[C11H15]+;158.107:[C12H16-2H]+;159.1169:[C12H17-2H]+;160.1199:[C12H17-H]+;161.0953:[C11H13O]+;173.1335:[C13H18-H]+;174.1391:[C13H18]+;175.1121:[C12H16O-H]+;175.1487:[C13H18]+H+;177.1282:[C12H16O]+H+;193.1595:[C13H20O]+H+;199.1477:[C15H20-H]+;200.1528:[C15H20]+;201.1633:[C15H20]+H+;217.1594:[C15H20O]+H+ UHFFFAOYSA YMYPOEDCYSNBAO 565.5730443860407 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;103.0562_34.6;105.0697_93.2;106.0406_27.3;107.0859_233.1;111.0827_32.6;117.0696_86.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;131.0851_93.2;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;145.1008_36.6;147.1185_44.0;158.107_39.3;159.1169_999.0;160.1199_159.8;161.0953_32.6;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 41 63 722 722_CNP0306866 0.88792075384539 0.7676324142488756 InChI=1S/C15H22O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17-2/h4-11H,3,12-14H2,1-2H3 808.0;1191.0;696.0;348.0;796.0;696.0;696.0;708.0;612.0;896.0;796.0;696.0;1172.0;348.0;1091.0;796.0;696.0;612.0;896.0;1355.0;796.0;348.0;972.0;1160.0;1091.0;896.0;796.0;348.0;896.0;796.0;448.0;972.0;448.0;808.0;348.0;1355.0;843.0 2 43.0179:[C]([C])=O;59.0481:[C]([C])O[C];79.055:[C](=[C])[C]=[C][C]=[C];81.0702:[C]([C])[C]=[C][C]=[C];91.0546:[C]([C])=[C][C]=[C][C]=[C];92.0576:[C]([C])=[C][C]=[C][C]=[C];93.0707:[C]([C])=[C][C]=[C][C]=[C];95.0492:[C](=[C])[C][C][C][C]=O;95.0865:[C]([C])[C]=[C][C]=[C][C];97.1022:[C](=[C])[C]=[C][C][C][C];103.0562:[C](=[C])[C]=[C][C]=[C][C]=[C];105.0697:[C](=[C])[C]=[C][C]=[C][C]=[C];106.0406:[C]([C])=[C][C][C][C][C]=O;107.0859:[C]([C])[C]=[C][C]=[C][C]=[C];111.0827:[C](=[C])[C][C][C][C]O[C];117.0696:[C]([C])=[C][C]=[C][C]=[C][C]=[C];119.0852:[C]([C])=[C][C]=[C][C]=[C][C]=[C];121.1013:[C]([C])[C]=[C][C]=[C][C]=[C][C];123.1178:[C](=[C])[C]=[C][C]=[C][C][C][C];125.0952:[C]([C])=[C][C][C][C][C]O[C];131.0851:[C]([C])=[C][C]=[C][C]=[C][C]=[C][C];133.1007:[C]([C])[C]=[C][C]=[C][C]=[C][C]=[C];135.08:[C]([C])=[C][C]=[C][C][C][C][C]=O;136.1213:[C]([C])=[C][C]=[C][C]=[C][C][C][C];137.0939:[C](=[C])[C]=[C][C][C][C][C]O[C];144.0913:[C]([C])=[C][C]=[C][C]=[C][C]=[C][C][C];145.1008:[C]([C])=[C][C]=[C][C]=[C][C]=[C][C][C];147.1185:[C]([C])[C]=[C][C]=[C][C]=[C][C]=[C][C];158.107:[C]([C])=[C][C]=[C][C]=[C][C]=[C][C][C][C];159.1169:[C]([C])=[C][C]=[C][C]=[C][C]=[C][C][C][C];160.1199:[C]([C])[C]=[C][C]=[C][C]=[C][C]=[C][C][C];161.0953:[C]([C])=[C][C]=[C][C]=[C][C][C][C][C]=O;174.1391:[C]([C])[C]=[C][C]=[C][C]=[C][C]=[C][C][C][C];175.1121:[C](=[C])[C]=[C][C]=[C][C]=[C][C][C][C][C]=O;175.1487:[C]([C])[C]=[C][C]=[C][C]=[C][C]=[C][C][C][C];177.1282:[C]([C])=[C][C]=[C][C]=[C][C][C][C][C]O[C];217.1594:[C]([C])[C]=[C][C]=[C][C]=[C][C]=[C][C][C][C][C]O[C] 234.161979944 CNP0294173 C15H22O2 43.0179:[C2HO+H]+H+;59.0481:[C3H5O+H]+H+;79.055:[C6H6]+H+;81.0702:[C6H9]+;91.0546:[C7H8-H]+;92.0576:[C7H8]+;93.0707:[C7H8]+H+;95.0492:[C6H7O]+;95.0865:[C7H10]+H+;97.1022:[C7H10+2H]+H+;103.0562:[C8H8-H]+;105.0697:[C8H8]+H+;106.0406:[C7H8O-2H]+;107.0859:[C8H11]+;111.0827:[C7H11O]+;117.0696:[C9H10-H]+;119.0852:[C9H10]+H+;121.1013:[C9H12]+H+;123.1178:[C9H12+2H]+H+;125.0952:[C8H12O]+H+;131.0851:[C10H12-H]+;133.1007:[C10H13]+;135.08:[C9H10O]+H+;136.1213:[C10H13+2H]+H+;137.0939:[C9H13O]+;144.0913:[C11H14-2H]+;145.1008:[C11H14-H]+;147.1185:[C11H15]+;158.107:[C12H16-2H]+;159.1169:[C12H16-H]+;160.1199:[C12H17-H]+;161.0953:[C11H12O]+H+;174.1391:[C13H19-H]+;175.1121:[C12H13O+H]+H+;175.1487:[C13H19]+;177.1282:[C12H16O]+H+;217.1594:[C15H22O-H]+ UHFFFAOYSA APBIACZYUBKFQE 562.7167866925495 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;103.0562_34.6;105.0697_93.2;106.0406_27.3;107.0859_233.1;111.0827_32.6;117.0696_86.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;131.0851_93.2;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;144.0913_39.3;145.1008_36.6;147.1185_44.0;158.107_39.3;159.1169_999.0;160.1199_159.8;161.0953_32.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;217.1594_50.0 37 63 722 722_CNP0294173 0.8861229858355091 0.7666988307707615 InChI=1S/C15H22O2/c1-10-5-4-6-11(2)9-13-12(8-7-10)15(13,3)14(16)17/h5,9,12-13H,4,6-8H2,1-3H3,(H,16,17) 1639.0;1144.0;796.0;1144.0;1044.0;1044.0;1056.0;796.0;696.0;1520.0;1144.0;1256.0;796.0;1256.0;1144.0;796.0;696.0;1639.0;1508.0;1144.0;1056.0;696.0;1256.0;1244.0;1044.0;1244.0;1144.0;1044.0;1156.0;896.0;696.0;696.0;1156.0;796.0;1056.0;1639.0;1103.0;1103.0;1203.0;360.0 2 59.0481:[C]([C])[C][O];79.055:[C]([C])[C]1[C][C]1[C];81.0702:[C]([C])=C([C])[C][C];91.0546:[C]([C])=[C][C]1[C][C]1[C];92.0576:[C]([C])=[C][C]1[C][C]1[C];93.0707:[C]([C][C]C([C])=[C])=[C];95.0492:[C]1([C])[C]C1([C])[C]=O;95.0865:[C]([C][C])=C([C])[C][C];97.1022:[C]([C][C])=C([C])[C][C];105.0445:[C]1([C])[C]([C])C1([C])[C]=O;105.0697:C([C])([C])=[C][C]1[C][C]1[C];106.0406:[C]([C])[C]1[C]C1([C])[C]=O;107.0859:[C]([C][C]C([C])=[C])=[C][C];111.0827:[C]([C])[C]1[C]C1([C])[C]=O;119.0852:[C]([C])C([C])=[C][C]1[C][C]1[C];121.1013:[C]([C][C]C([C])=[C])=C([C])[C];123.1178:[C]([C][C]C([C])=[C])=C([C])[C];125.0952:[C]([C])=[C][C]1[C]C1([C])[C][O];131.0851:[C]([C]C([C])=[C])[C]1[C]([C])[C]1[C];133.1007:[C]([C])C([C])=[C][C]1[C]([C])[C]1[C];135.08:C([C])([C])=[C][C]1[C]C1([C])[C]=O;136.1213:[C]([C][C]C([C])=[C])=C([C])[C][C];137.0939:C([C])([C])=[C][C]1[C]C1([C])[C]=O;145.1008:[C]=1[C][C]C([C])=[C][C][C][C][C][C]1;147.1185:[C]=1[C][C]C([C])=[C][C][C][C][C][C]1;158.107:[C]([C]C([C])=[C])[C]1[C]([C]=[C][C])[C]1[C];159.1169:[C]([C]C([C])=[C])[C]1[C]([C]=[C][C])[C]1[C];160.1199:[C]([C]C([C])=[C])[C]1[C]([C]=[C][C])[C]1[C];161.0953:[C]([C])C([C])=[C][C]1[C]([C])C1([C])[C]=O;171.1167:[C]=1[C][C]C([C])=[C][C]2[C]([C][C][C]1)[C]2[C];173.1335:[C]=1[C][C]C([C])=[C][C]2[C]([C][C][C]1)[C]2[C];174.1391:[C]=1[C][C]C([C])=[C][C]2[C]([C][C][C]1)[C]2[C];175.1121:[C]([C])C([C])=[C][C]1[C]([C][C])C1([C])[C]=O;175.1487:[C]=1[C][C]C([C])=[C][C]2[C]([C][C][C]1)[C]2[C];177.1282:[C]([C])C([C])=[C][C]1[C]([C][C])C1([C])[C]=O;193.1595:[C]([C]C([C])=[C])[C]1[C]([C]=[C][C])C1([C])[C][O];199.1477:[C]=1[C][C]C([C])=[C][C]2[C]([C][C]C1[C])C2([C])[C];200.1528:[C]=1[C][C]C([C])=[C][C]2[C]([C][C]C1[C])C2([C])[C];201.1633:[C]=1[C][C]C([C])=[C][C]2[C]([C][C]C1[C])C2([C])[C];217.1594:[C]=1[C][C]C([C])=[C][C]2[C]([C][C]C1[C])C2([C])[C]=O 234.161979944 CNP0297679 C15H22O2 59.0481:[C3H4O+2H]+H+;79.055:[C6H8-H]+;81.0702:[C6H10-H]+;91.0546:[C7H8-H]+;92.0576:[C7H8]+;93.0707:[C7H9]+;95.0492:[C6H6O]+H+;95.0865:[C7H12-H]+;97.1022:[C7H12]+H+;105.0445:[C7H7O-2H]+;105.0697:[C8H10-H]+;106.0406:[C7H8O-2H]+;107.0859:[C8H12-H]+;111.0827:[C7H8O+2H]+H+;119.0852:[C9H12-H]+;121.1013:[C9H14-H]+;123.1178:[C9H14]+H+;125.0952:[C8H10O+2H]+H+;131.0851:[C10H13-2H]+;133.1007:[C10H14-H]+;135.08:[C9H10O]+H+;136.1213:[C10H16]+;137.0939:[C9H10O+2H]+H+;145.1008:[C11H15-2H]+;147.1185:[C11H15]+;158.107:[C12H16-2H]+;159.1169:[C12H16-H]+;160.1199:[C12H16]+;161.0953:[C11H14O-H]+;171.1167:[C13H17-2H]+;173.1335:[C13H17]+;174.1391:[C13H17]+H+;175.1121:[C12H16O-H]+;175.1487:[C13H17+H]+H+;177.1282:[C12H16O]+H+;193.1595:[C13H18O+2H]+H+;199.1477:[C15H19]+;200.1528:[C15H19]+H+;201.1633:[C15H19+H]+H+;217.1594:[C15H20O]+H+ UHFFFAOYSA KEEBORUBZJYTIL 562.0324186471646 59.0481_32.0;79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0445_28.6;105.0697_93.2;106.0406_27.3;107.0859_233.1;111.0827_32.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;131.0851_93.2;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;145.1008_36.6;147.1185_44.0;158.107_39.3;159.1169_999.0;160.1199_159.8;161.0953_32.6;171.1167_42.0;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 40 63 722 722_CNP0297679 0.8852301235329236 0.7666467116277322 InChI=1S/C15H22O2/c1-9-4-6-12(8-11(3)15(16)17)14-10(2)5-7-13(9)14/h5,8-9,12-14H,4,6-7H2,1-3H3,(H,16,17) 1555.0;796.0;696.0;1244.0;1144.0;1044.0;1056.0;1044.0;1144.0;1244.0;1256.0;796.0;1256.0;1244.0;796.0;696.0;1144.0;796.0;1156.0;696.0;1056.0;1244.0;1144.0;960.0;1244.0;1144.0;1044.0;1056.0;896.0;696.0;696.0;1056.0;796.0;1056.0;1639.0;1103.0;1103.0;1203.0;360.0 2 59.0481:[C]([C])[C][O];79.055:[C]1[C]=C([C])[C][C]1;81.0702:[C]1[C]=C([C])[C][C]1;91.0546:[C]1[C]=C([C])[C][C]1[C];92.0576:[C]1[C]=C([C])[C][C]1[C];93.0707:[C]1[C]=C([C])[C][C]1[C];95.0492:C([C])(=[C][C][C])[C]=O;95.0865:[C]1[C][C]([C])[C][C][C]1;97.1022:[C]1[C][C]([C])[C][C][C]1;105.0697:[C]1[C]=C([C])[C]([C][C])[C]1;106.0406:[C]([C])[C][C]=C([C])[C]=O;107.0859:[C]1[C]=C([C])[C][C]1[C][C];111.0827:[C]([C])[C][C]=C([C])[C]=O;119.0852:[C][C][C][C]1[C][C]=C([C])[C]1;121.1013:[C]1[C]=C([C])[C][C]1[C]([C])[C];123.1178:[C]1[C]=C([C])[C][C]1[C]([C])[C];131.0851:[C]1[C]=C([C])[C]([C][C]=[C][C])[C]1;133.1007:[C]1[C][C][C]2[C][C]=C([C])[C]2[C]1;135.08:[C]([C][C][C])[C][C]=C([C])[C]=O;136.1213:[C][C][C]([C])[C]1[C][C]=C([C])[C]1;137.0939:[C]([C][C][C])[C][C]=C([C])[C]=O;144.0913:[C]1[C]=C([C])[C]([C]([C])[C]=[C][C])[C]1;145.1008:[C]1[C]=C([C])[C]([C]([C])[C]=[C][C])[C]1;147.1185:[C]1[C][C][C]2[C][C]=C([C])[C]2[C]1[C];158.107:[C]1[C]=C([C])[C]([C][C]=[C][C])[C]1[C][C];159.1169:[C]1[C]=C([C])[C]([C][C]=[C][C])[C]1[C][C];160.1199:[C]1[C]=C([C])[C]([C][C]=[C][C])[C]1[C][C];161.0953:[C]1[C]=C([C])[C]([C][C]=C([C])[C]=O)[C]1;171.1167:[C]1[C][C][C]2[C][C]=C([C])[C]2[C]1[C]=[C][C];173.1335:[C]1[C][C][C]2[C][C]=C([C])[C]2[C]1[C]=[C][C];174.1391:[C]1[C][C][C]2[C][C]=C([C])[C]2[C]1[C]=[C][C];175.1121:[C]1[C]=C([C])[C]([C]([C])[C]=C([C])[C]=O)[C]1;175.1487:[C]1[C][C][C]2[C][C]=C([C])[C]2[C]1[C]=[C][C];177.1282:[C]1[C][C]([C])[C]([C])[C][C]1[C]=C([C])[C]=O;193.1595:[C]1[C]=C([C])[C]([C][C]=C([C])[C][O])[C]1[C][C];199.1477:[C]1[C][C]([C])[C]2[C][C]=C([C])[C]2[C]1[C]=C([C])[C];200.1528:[C]1[C][C]([C])[C]2[C][C]=C([C])[C]2[C]1[C]=C([C])[C];201.1633:[C]1[C][C]([C])[C]2[C][C]=C([C])[C]2[C]1[C]=C([C])[C];217.1594:[C]1[C][C]([C])[C]2[C][C]=C([C])[C]2[C]1[C]=C([C])[C]=O 234.161979944 CNP0222261 C15H22O2 59.0481:[C3H4O+2H]+H+;79.055:[C6H8-H]+;81.0702:[C6H8]+H+;91.0546:[C7H9-2H]+;92.0576:[C7H9-H]+;93.0707:[C7H9]+;95.0492:[C6H6O]+H+;95.0865:[C7H11]+;97.1022:[C7H11+H]+H+;105.0697:[C8H11-2H]+;106.0406:[C7H8O-2H]+;107.0859:[C8H12-H]+;111.0827:[C7H8O+2H]+H+;119.0852:[C9H13-2H]+;121.1013:[C9H14-H]+;123.1178:[C9H14]+H+;131.0851:[C10H12-H]+;133.1007:[C10H14-H]+;135.08:[C9H12O-H]+;136.1213:[C10H16]+;137.0939:[C9H12O]+H+;144.0913:[C11H14-2H]+;145.1008:[C11H14-H]+;147.1185:[C11H15]+;158.107:[C12H16-2H]+;159.1169:[C12H16-H]+;160.1199:[C12H16]+;161.0953:[C11H12O]+H+;171.1167:[C13H17-2H]+;173.1335:[C13H17]+;174.1391:[C13H17]+H+;175.1121:[C12H14O]+H+;175.1487:[C13H17+H]+H+;177.1282:[C12H16O]+H+;193.1595:[C13H18O+2H]+H+;199.1477:[C15H19]+;200.1528:[C15H19]+H+;201.1633:[C15H19+H]+H+;217.1594:[C15H20O]+H+ UHFFFAOYSA FUHPCDQQVWLRRY 561.994212448278 59.0481_32.0;79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0697_93.2;106.0406_27.3;107.0859_233.1;111.0827_32.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;131.0851_93.2;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;144.0913_39.3;145.1008_36.6;147.1185_44.0;158.107_39.3;159.1169_999.0;160.1199_159.8;161.0953_32.6;171.1167_42.0;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 39 63 722 722_CNP0222261 0.8852901984935976 0.7663590009597387 InChI=1S/C15H22O2/c1-9(2)11-6-7-13(15(16)17)12-5-4-10(3)8-14(11)12/h8-9,11,14H,4-7H2,1-3H3,(H,16,17) 1520.0;1308.0;1044.0;1060.0;960.0;1060.0;1308.0;1144.0;1044.0;1244.0;1144.0;1044.0;1044.0;1044.0;1420.0;1144.0;1044.0;1256.0;1144.0;1639.0;896.0;796.0;696.0;796.0;1244.0;1144.0;1044.0;1056.0;896.0;696.0;696.0;808.0;796.0;1056.0;1639.0;1103.0;1103.0;1203.0;360.0 2 43.0179:[C]([C])=O;79.055:[C]1[C][C]=[C][C][C]1;81.0702:[C][C]C([C])=[C][C];92.0576:[C]1[C]C([C])=[C][C][C]1;93.0707:[C]1[C]C([C])=[C][C][C]1;95.0865:[C]1[C]C([C])=[C][C][C]1;97.1022:[C]([C])([C])[C]([C])[C][C];103.0562:[C]1[C]C([C])=[C][C]C1=[C];105.0697:[C]1[C]C([C])=[C][C]C1=[C];107.0859:[C]1[C]C([C])=[C][C]C1=[C];117.0696:[C]1[C]C([C])=[C][C]C1=[C][C];119.0852:[C]1[C]C([C])=[C][C]C1=[C][C];121.1013:[C]1[C][C]([C]([C])[C])[C][C]=[C]1;123.1178:[C]([C])([C])[C][C][C]=C([C])[C];125.0952:[C]([C][C][C]([C])[C])[C][C]=O;131.0851:[C]1[C]C([C])=[C][C]C1=[C][C][C];133.1007:[C]1[C]C([C])=[C][C]C1=[C][C][C];135.08:[C]1[C]C([C])=[C][C]C1=[C][C]=O;136.1213:[C]([C])([C])[C]([C])[C][C]=C([C])[C];137.0939:[C]1[C]C([C])=[C][C]C1=[C][C][O];143.0852:[C]1[C]C([C])=[C][C]2[C][C][C][C]=C12;144.0913:[C]1[C]C([C])=[C][C]2[C][C][C][C]=C12;145.1008:[C]1[C]C([C])=[C][C]2[C][C][C][C]=C12;147.1185:[C]1[C]C([C])=[C][C]2[C][C][C][C]=C12;158.107:[C]1[C][C]([C]([C])[C])[C]([C]=[C][C])[C]=[C]1;159.1169:[C]1[C][C]([C]([C])[C])[C]([C]=[C][C])[C]=[C]1;160.1199:[C]1[C][C]([C]([C])[C])[C]([C]=[C][C])[C]=[C]1;161.0953:[C]1[C]C([C])=[C][C]C1=C([C][C])[C]=O;171.1167:[C]1[C]C([C])=[C][C]2[C]([C][C][C]=C12)[C][C];173.1335:[C]1[C]C([C])=[C][C]2[C]([C][C][C]=C12)[C][C];174.1391:[C]1[C]C([C])=[C][C]2[C]([C][C][C]=C12)[C][C];175.1121:[C]1[C]C([C])=[C][C]2[C][C][C]C(=C12)[C]=O;175.1487:[C]1[C]C([C])=[C][C]2[C]([C][C][C]=C12)[C][C];177.1282:[C]([C])C1=C([C][C][C]([C]([C])[C])[C]1)[C]=O;193.1595:[C]1[C][C]([C]([C])[C])[C]([C]=[C][C])[C]=C1[C][O];199.1477:[C]1[C]C([C])=[C][C]2[C]([C][C]C(=C12)[C])[C]([C])[C];200.1528:[C]1[C]C([C])=[C][C]2[C]([C][C]C(=C12)[C])[C]([C])[C];201.1633:[C]1[C]C([C])=[C][C]2[C]([C][C]C(=C12)[C])[C]([C])[C];217.1594:[C]1[C]C([C])=[C][C]2[C]([C][C]C(=C12)[C]=O)[C]([C])[C] 234.161979944 CNP0128446 C15H22O2 43.0179:[C2O+2H]+H+;79.055:[C6H6]+H+;81.0702:[C6H9]+;92.0576:[C7H9-H]+;93.0707:[C7H9]+;95.0865:[C7H9+H]+H+;97.1022:[C7H12]+H+;103.0562:[C8H8-H]+;105.0697:[C8H8]+H+;107.0859:[C8H8+2H]+H+;117.0696:[C9H10-H]+;119.0852:[C9H10]+H+;121.1013:[C9H12]+H+;123.1178:[C9H15]+;125.0952:[C8H11O+H]+H+;131.0851:[C10H12-H]+;133.1007:[C10H12]+H+;135.08:[C9H8O+2H]+H+;136.1213:[C10H17-H]+;137.0939:[C9H10O+2H]+H+;143.0852:[C11H13-2H]+;144.0913:[C11H13-H]+;145.1008:[C11H13]+;147.1185:[C11H13+H]+H+;158.107:[C12H16-2H]+;159.1169:[C12H16-H]+;160.1199:[C12H16]+;161.0953:[C11H12O]+H+;171.1167:[C13H17-2H]+;173.1335:[C13H17]+;174.1391:[C13H17]+H+;175.1121:[C12H13O+H]+H+;175.1487:[C13H17+H]+H+;177.1282:[C12H16O]+H+;193.1595:[C13H18O+2H]+H+;199.1477:[C15H19]+;200.1528:[C15H19]+H+;201.1633:[C15H19+H]+H+;217.1594:[C15H20O]+H+ UHFFFAOYSA FUXWMRTVDHMJSZ 561.7833047018289 43.0179_37.3;79.055_58.6;81.0702_35.3;92.0576_36.0;93.0707_48.0;95.0865_86.6;97.1022_46.6;103.0562_34.6;105.0697_93.2;107.0859_233.1;117.0696_86.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;131.0851_93.2;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;143.0852_38.0;144.0913_39.3;145.1008_36.6;147.1185_44.0;158.107_39.3;159.1169_999.0;160.1199_159.8;161.0953_32.6;171.1167_42.0;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 39 63 722 722_CNP0128446 0.8856352261143792 0.7658616545952271 InChI=1S/C15H22O2/c1-11-5-4-6-12(2)8-10-14(9-7-11)13(3)15(16)17/h5,8,14H,3-4,6-7,9-10H2,1-2H3,(H,16,17) 1144.0;796.0;1144.0;1044.0;1044.0;1056.0;796.0;696.0;1520.0;1144.0;1256.0;796.0;1256.0;1144.0;796.0;696.0;1639.0;1508.0;1144.0;1056.0;696.0;1256.0;1508.0;796.0;1244.0;1144.0;1044.0;1156.0;896.0;696.0;696.0;1156.0;796.0;1056.0;1639.0;1103.0;1103.0;1203.0;360.0 2 79.055:[C]([C])[C]([C])[C]=[C];81.0702:[C]([C])C([C])=[C][C];91.0546:[C]([C]=[C][C])[C][C]=[C];92.0576:[C]([C]=[C][C])[C][C]=[C];93.0707:[C]([C][C]C([C])=[C])=[C];95.0492:C(=[C])([C]([C])[C])[C]=O;95.0865:[C]([C][C])=C([C])[C][C];97.1022:[C]([C][C])=C([C])[C][C];105.0445:[C]([C])[C]([C])C(=[C])[C]=O;105.0697:[C]([C]C([C])=[C])[C][C]=[C];106.0406:[C]([C])[C]([C])C(=[C])[C]=O;107.0859:[C]([C][C]C([C])=[C])=[C][C];111.0827:[C]([C])[C]([C])C(=[C])[C]=O;119.0852:[C]([C]C([C])=[C])[C]([C])[C]=[C];121.1013:[C]([C][C]C([C])=[C])=C([C])[C];123.1178:[C]([C][C]C([C])=[C])=C([C])[C];125.0952:[C]([C]=[C][C])[C]C(=[C])[C][O];131.0851:[C]([C]C([C])=[C])[C]([C][C])[C]=[C];133.1007:[C]([C])C([C])=[C][C][C]([C])[C]=[C];135.08:[C]([C]C([C])=[C])[C]C(=[C])[C]=O;136.1213:[C]([C][C]C([C])=[C][C])=C([C])[C];137.0939:[C]([C]C([C])=[C])[C]C(=[C])[C]=O;145.1008:[C]([C])=C([C])[C][C][C]([C][C])[C]=[C];147.1185:[C]=1[C][C]C([C])=[C][C][C][C][C][C]1;158.107:[C]([C]C([C])=[C])[C]([C][C]=[C][C])[C]=[C];159.1169:[C]([C]C([C])=[C])[C]([C][C]=[C][C])[C]=[C];160.1199:[C]([C]C([C])=[C])[C]([C][C]=[C][C])[C]=[C];161.0953:[C]([C])C([C])=[C][C][C]([C])C(=[C])[C]=O;171.1167:[C]=1[C][C]C([C])=[C][C][C]([C][C][C]1)[C]=[C];173.1335:[C]=1[C][C]C([C])=[C][C][C]([C][C][C]1)[C]=[C];174.1391:[C]=1[C][C]C([C])=[C][C][C]([C][C][C]1)[C]=[C];175.1121:[C]([C])C([C])=[C][C][C]([C][C])C(=[C])[C]=O;175.1487:[C]=1[C][C]C([C])=[C][C][C]([C][C][C]1)[C]=[C];177.1282:[C]([C])C([C])=[C][C][C]([C][C])C(=[C])[C]=O;193.1595:[C]([C]C([C])=[C])[C]([C][C]=[C][C])C(=[C])[C][O];199.1477:[C]=1[C][C]C([C])=[C][C][C]([C][C]C1[C])C(=[C])[C];200.1528:[C]=1[C][C]C([C])=[C][C][C]([C][C]C1[C])C(=[C])[C];201.1633:[C]=1[C][C]C([C])=[C][C][C]([C][C]C1[C])C(=[C])[C];217.1594:[C]=1[C][C]C([C])=[C][C][C]([C][C]C1[C])C(=[C])[C]=O 234.161979944 CNP0253092 C15H22O2 79.055:[C6H8-H]+;81.0702:[C6H10-H]+;91.0546:[C7H8-H]+;92.0576:[C7H8]+;93.0707:[C7H9]+;95.0492:[C6H6O]+H+;95.0865:[C7H12-H]+;97.1022:[C7H12]+H+;105.0445:[C7H7O-2H]+;105.0697:[C8H10-H]+;106.0406:[C7H8O-2H]+;107.0859:[C8H12-H]+;111.0827:[C7H8O+2H]+H+;119.0852:[C9H12-H]+;121.1013:[C9H14-H]+;123.1178:[C9H14]+H+;125.0952:[C8H10O+2H]+H+;131.0851:[C10H13-2H]+;133.1007:[C10H14-H]+;135.08:[C9H10O]+H+;136.1213:[C10H16]+;137.0939:[C9H10O+2H]+H+;145.1008:[C11H15-2H]+;147.1185:[C11H16-H]+;158.107:[C12H16-2H]+;159.1169:[C12H16-H]+;160.1199:[C12H16]+;161.0953:[C11H14O-H]+;171.1167:[C13H17-2H]+;173.1335:[C13H17]+;174.1391:[C13H17]+H+;175.1121:[C12H16O-H]+;175.1487:[C13H17+H]+H+;177.1282:[C12H16O]+H+;193.1595:[C13H18O+2H]+H+;199.1477:[C15H19]+;200.1528:[C15H19]+H+;201.1633:[C15H19+H]+H+;217.1594:[C15H20O]+H+ UHFFFAOYSA IBJVPIJUFFVDBS 561.4187224578847 79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0445_28.6;105.0697_93.2;106.0406_27.3;107.0859_233.1;111.0827_32.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;131.0851_93.2;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;145.1008_36.6;147.1185_44.0;158.107_39.3;159.1169_999.0;160.1199_159.8;161.0953_32.6;171.1167_42.0;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 39 63 722 722_CNP0253092 0.8848763426044622 0.765065309034658 InChI=1S/C15H22O2/c1-10-6-5-7-11-8-13(16)12(14(2,3)17)9-15(10,11)4/h8-10,17H,5-7H2,1-4H3 796.0;348.0;1492.0;1392.0;1856.0;1508.0;1408.0;1044.0;1308.0;1044.0;1044.0;1244.0;1044.0;1044.0;1592.0;1408.0;796.0;696.0;1592.0;1408.0;1044.0;960.0;1144.0;1244.0;1044.0;1291.0;1191.0;1091.0;1091.0;696.0;1520.0;1420.0;348.0;1320.0;448.0;960.0;1203.0;1103.0;1103.0;360.0 2 43.0179:[C]([C])[O];59.0481:[C]([C])([C])[O];79.055:[C]([C])[C]([C])[C]=[C];81.0702:[C]([C])[C]([C])[C]=[C];91.0546:[C]([C])C([C])([C])[C]=[C];92.0576:[C]1[C][C][C][C]([C])[C]1;93.0707:[C]1[C][C][C][C]([C])[C]1;95.0492:[C][C][C][C]=[C][C]=O;95.0865:[C]1[C][C][C][C]([C])[C]1;97.1022:[C]([C][C])[C]([C])[C][C];105.0445:[C]1=[C]C([C]=[C][C]1[C])=O;105.0697:[C]1[C][C]C(=[C])[C]([C])[C]1;106.0406:[C]1=[C]C([C]=[C][C]1[C])=O;107.0859:[C]1[C][C]C(=[C])[C]([C])[C]1;111.0827:[C]([C])[C]([C])[C]=[C][C]=O;119.0852:[C]1[C][C]C(=[C])C([C])([C])[C]1;121.1013:[C]1[C][C]C(=[C])[C]([C])[C]1[C];123.1178:[C]1[C][C]C(=[C])[C]([C])[C]1[C];125.0952:[C]([C])([C])[C]([C])[C]=[C][C]=O;133.1007:[C]1[C][C][C]C([C])([C]=[C])[C]1[C];135.08:[C]1[C][C]C(=[C][C]=O)[C]([C])[C]1;136.1213:[C]1[C][C]C(=[C])C([C])([C])[C]1[C];137.0939:[C]1[C][C]C(=[C][C]=O)[C]([C])[C]1;145.1008:[C]1[C][C]C(=[C])C([C])([C]=[C])[C]1[C];147.1185:[C]1[C][C]C(=[C])C([C])([C]=[C])[C]1[C];157.1013:[C]1[C][C]C2=[C][C][C]=[C]C2([C])[C]1[C];158.107:[C]1[C][C]C2=[C][C][C]=[C]C2([C])[C]1[C];159.1169:[C]1[C][C]C2=[C][C][C]=[C]C2([C])[C]1[C];160.1199:[C]1[C][C]C2=[C][C][C]=[C]C2([C])[C]1[C];161.0953:[C]1[C][C]C2=[C]C([C]=[C]C2([C])[C]1)=O;173.1335:[C]1[C][C][C]C([C])([C]=[C][C]([C])[C])[C]1[C];174.1391:[C]1[C][C][C]C([C])([C]=[C][C]([C])[C])[C]1[C];175.1121:[C]1[C][C]C2=[C]C([C]=[C]C2([C])[C]1[C])=O;175.1487:[C]1[C][C][C]C([C])([C]=[C][C]([C])[C])[C]1[C];177.1282:[C]1[C][C]C2=[C]C([C]=[C]C2([C])[C]1[C])=O;193.1595:[C]1[C][C][C]C([C])([C]=[C]C([C])([C])[O])[C]1[C];199.1477:[C]1[C][C]C2=[C][C]C(=[C]C2([C])[C]1[C])[C]([C])[C];200.1528:[C]1[C][C]C2=[C][C]C(=[C]C2([C])[C]1[C])[C]([C])[C];201.1633:[C]1[C][C]C2=[C][C]C(=[C]C2([C])[C]1[C])[C]([C])[C];217.1594:[C]1[C][C]C2=[C]C(C(=[C]C2([C])[C]1[C])[C]([C])[C])=O 234.161979944 CNP0250042 C15H22O2 43.0179:[C2H4O-H]+;59.0481:[C3H7O]+;79.055:[C6H8-H]+;81.0702:[C6H8]+H+;91.0546:[C7H9-2H]+;92.0576:[C7H10-2H]+;93.0707:[C7H10-H]+;95.0492:[C6H7O]+;95.0865:[C7H10]+H+;97.1022:[C7H13]+;105.0445:[C7H5O]+;105.0697:[C8H11-2H]+;106.0406:[C7H5O]+H+;107.0859:[C8H11]+;111.0827:[C7H8O+2H]+H+;119.0852:[C9H12-H]+;121.1013:[C9H14-H]+;123.1178:[C9H14]+H+;125.0952:[C8H10O+2H]+H+;133.1007:[C10H14-H]+;135.08:[C9H11O]+;136.1213:[C10H15]+H+;137.0939:[C9H11O+H]+H+;145.1008:[C11H15-2H]+;147.1185:[C11H15]+;157.1013:[C12H15-2H]+;158.107:[C12H15-H]+;159.1169:[C12H15]+;160.1199:[C12H15]+H+;161.0953:[C11H12O]+H+;173.1335:[C13H19-2H]+;174.1391:[C13H19-H]+;175.1121:[C12H15O]+;175.1487:[C13H19]+;177.1282:[C12H15O+H]+H+;193.1595:[C13H21O]+;199.1477:[C15H20-H]+;200.1528:[C15H20]+;201.1633:[C15H20]+H+;217.1594:[C15H20O]+H+ UHFFFAOYSA WXPKUEOZWGDJJE 560.8349573554445 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0445_28.6;105.0697_93.2;106.0406_27.3;107.0859_233.1;111.0827_32.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;145.1008_36.6;147.1185_44.0;157.1013_239.8;158.107_39.3;159.1169_999.0;160.1199_159.8;161.0953_32.6;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 40 63 722 722_CNP0250042 0.8854900725457507 0.7644224977184287 InChI=1S/C15H22O2/c1-9-4-6-12(8-11(3)15(16)17)14-10(2)5-7-13(9)14/h8-9,12-13H,4-7H2,1-3H3,(H,16,17) 1555.0;796.0;696.0;1244.0;1144.0;1044.0;1056.0;1144.0;1044.0;1244.0;1256.0;796.0;1256.0;1244.0;796.0;696.0;1144.0;796.0;1156.0;696.0;1056.0;1244.0;1144.0;960.0;1244.0;1144.0;1044.0;1056.0;896.0;696.0;696.0;1056.0;796.0;1256.0;1639.0;1103.0;1103.0;1203.0;360.0 2 59.0481:[C]([C])[C][O];79.055:[C]1[C]C([C])=[C][C]1;81.0702:[C]1[C]C([C])=[C][C]1;91.0546:[C]1[C]C([C])=[C][C]1[C];92.0576:[C]1[C]C([C])=[C][C]1[C];93.0707:[C]1[C]C([C])=[C][C]1[C];95.0492:C([C])(=[C][C][C])[C]=O;95.0865:[C]1[C]C([C])=[C][C]1[C];97.1022:[C][C][C]([C])[C][C][C];105.0697:[C]1[C]C([C])=C([C][C])[C]1;106.0406:[C]([C])[C][C]=C([C])[C]=O;107.0859:[C]1[C]C([C])=[C][C]1[C][C];111.0827:[C]([C])[C][C]=C([C])[C]=O;119.0852:[C][C][C][C]1[C][C]C([C])=[C]1;121.1013:[C]1[C]C([C])=[C][C]1[C]([C])[C];123.1178:[C]1[C]C([C])=[C][C]1[C]([C])[C];131.0851:[C]1[C]C([C])=C([C][C]=[C][C])[C]1;133.1007:[C]1[C][C][C]2[C][C]C([C])=C2[C]1;135.08:[C]([C][C][C])[C][C]=C([C])[C]=O;136.1213:[C][C][C]([C])[C]1[C][C]C([C])=[C]1;137.0939:[C]([C][C][C])[C][C]=C([C])[C]=O;144.0913:[C]1[C]C([C])=C([C]([C])[C]=[C][C])[C]1;145.1008:[C]1[C]C([C])=C([C]([C])[C]=[C][C])[C]1;147.1185:[C]1[C][C][C]2[C][C]C([C])=C2[C]1[C];158.107:[C]1[C]C([C])=C([C][C]=[C][C])[C]1[C][C];159.1169:[C]1[C]C([C])=C([C][C]=[C][C])[C]1[C][C];160.1199:[C]1[C]C([C])=C([C][C]=[C][C])[C]1[C][C];161.0953:[C]1[C]C([C])=C([C][C]=C([C])[C]=O)[C]1;171.1167:[C]1[C][C][C]2[C][C]C([C])=C2[C]1[C]=[C][C];173.1335:[C]1[C][C][C]2[C][C]C([C])=C2[C]1[C]=[C][C];174.1391:[C]1[C][C][C]2[C][C]C([C])=C2[C]1[C]=[C][C];175.1121:[C]1[C]C([C])=C([C]([C])[C]=C([C])[C]=O)[C]1;175.1487:[C]1[C][C][C]2[C][C]C([C])=C2[C]1[C]=[C][C];177.1282:[C]1[C]C([C])=C([C]([C])[C]=C([C])[C]=O)[C]1;193.1595:[C]1[C]C([C])=C([C][C]=C([C])[C][O])[C]1[C][C];199.1477:[C]1[C][C]([C])[C]2[C][C]C([C])=C2[C]1[C]=C([C])[C];200.1528:[C]1[C][C]([C])[C]2[C][C]C([C])=C2[C]1[C]=C([C])[C];201.1633:[C]1[C][C]([C])[C]2[C][C]C([C])=C2[C]1[C]=C([C])[C];217.1594:[C]1[C][C]([C])[C]2[C][C]C([C])=C2[C]1[C]=C([C])[C]=O 234.161979944 CNP0192242 C15H22O2 59.0481:[C3H4O+2H]+H+;79.055:[C6H8-H]+;81.0702:[C6H8]+H+;91.0546:[C7H9-2H]+;92.0576:[C7H9-H]+;93.0707:[C7H9]+;95.0492:[C6H6O]+H+;95.0865:[C7H9+H]+H+;97.1022:[C7H13]+;105.0697:[C8H11-2H]+;106.0406:[C7H8O-2H]+;107.0859:[C8H12-H]+;111.0827:[C7H8O+2H]+H+;119.0852:[C9H13-2H]+;121.1013:[C9H14-H]+;123.1178:[C9H14]+H+;131.0851:[C10H12-H]+;133.1007:[C10H14-H]+;135.08:[C9H12O-H]+;136.1213:[C10H16]+;137.0939:[C9H12O]+H+;144.0913:[C11H14-2H]+;145.1008:[C11H14-H]+;147.1185:[C11H15]+;158.107:[C12H16-2H]+;159.1169:[C12H16-H]+;160.1199:[C12H16]+;161.0953:[C11H12O]+H+;171.1167:[C13H17-2H]+;173.1335:[C13H17]+;174.1391:[C13H17]+H+;175.1121:[C12H14O]+H+;175.1487:[C13H17+H]+H+;177.1282:[C12H14O+2H]+H+;193.1595:[C13H18O+2H]+H+;199.1477:[C15H19]+;200.1528:[C15H19]+H+;201.1633:[C15H19+H]+H+;217.1594:[C15H20O]+H+ UHFFFAOYSA FEBNTWHYQKGEIQ 560.3637412999421 59.0481_32.0;79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0697_93.2;106.0406_27.3;107.0859_233.1;111.0827_32.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;131.0851_93.2;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;144.0913_39.3;145.1008_36.6;147.1185_44.0;158.107_39.3;159.1169_999.0;160.1199_159.8;161.0953_32.6;171.1167_42.0;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 39 63 722 722_CNP0192242 0.8844880055926476 0.7642715532326443 InChI=1S/C15H22O2/c1-9(2)11-5-7-13(15(16)17)12-6-4-10(3)14(12)8-11/h4,7,9,11-12,14H,5-6,8H2,1-3H3,(H,16,17) 1520.0;796.0;696.0;1308.0;1244.0;796.0;696.0;960.0;1144.0;1044.0;1044.0;1144.0;1044.0;1044.0;1044.0;1256.0;1144.0;1044.0;1156.0;1044.0;1056.0;896.0;796.0;696.0;796.0;1508.0;1408.0;1056.0;896.0;696.0;696.0;808.0;796.0;1056.0;1803.0;1103.0;1103.0;1203.0;360.0 2 43.0179:[C]([C])=O;79.055:[C]1[C]=C([C])[C][C]1;81.0702:[C]1[C]=C([C])[C][C]1;91.0546:[C]1[C]=C([C])[C][C]1[C];92.0576:[C]([C][C][C]([C])[C])=[C];93.0707:[C]1[C]=C([C])[C]([C])[C]1;95.0865:[C]1[C]=C([C])[C]([C])[C]1;97.1022:[C][C][C]([C])[C]([C])[C];103.0562:[C]1[C]=C([C])[C][C]1[C]=[C];105.0697:[C]1[C]=C([C])[C][C]1[C]=[C];107.0859:[C]1[C]=C([C])[C]([C][C])[C]1;117.0696:[C]1[C]=C([C])[C]([C])[C]1[C]=[C];119.0852:[C]1[C]=C([C])[C]([C])[C]1[C]=[C];121.1013:[C]1[C]=C([C])[C]([C][C][C])[C]1;123.1178:[C]([C])([C])[C][C][C]C([C])=[C];125.0952:[C]([C][C][C]([C])[C])=[C][C]=O;131.0851:[C]1[C]=C([C])[C]([C])[C]1[C]=[C][C];133.1007:[C]1[C]=C([C])[C]([C])[C]1[C]=[C][C];135.08:[C]([C][C]([C])[C]([C])[C])=[C][C]=O;136.1213:[C]1[C]=C([C])[C]([C][C][C][C])[C]1;137.0939:[C]([C][C]([C])[C]([C])[C])=[C][C]=O;143.0852:[C]1[C]=C([C])[C]2[C][C][C][C]=[C][C]12;144.0913:[C]1[C]=C([C])[C]2[C][C][C][C]=[C][C]12;145.1008:[C]1[C]=C([C])[C]2[C][C][C][C]=[C][C]12;147.1185:[C]1[C]=C([C])[C]2[C][C][C][C]=[C][C]12;159.1169:[C]=1[C][C]([C][C]([C][C])[C][C]1)[C]([C])[C];160.1199:[C]=1[C][C]([C][C]([C][C])[C][C]1)[C]([C])[C];161.0953:[C]1[C]=C([C])[C]([C])[C]1C(=[C][C])[C]=O;171.1167:[C]1[C]=C([C])[C]2[C][C]([C][C]=[C][C]12)[C][C];173.1335:[C]1[C]=C([C])[C]2[C][C]([C][C]=[C][C]12)[C][C];174.1391:[C]1[C]=C([C])[C]2[C][C]([C][C]=[C][C]12)[C][C];175.1121:[C]1[C]=C([C])[C]2[C][C][C][C]=C([C]12)[C]=O;175.1487:[C]1[C]=C([C])[C]2[C][C]([C][C]=[C][C]12)[C][C];177.1282:[C]=1[C][C]([C][C][C]([C])C1[C]=O)[C]([C])[C];193.1595:[C]=1[C][C]([C][C]([C][C])[C]C1[C][O])[C]([C])[C];199.1477:[C]1[C]=C([C])[C]2[C][C]([C][C]=C([C]12)[C])[C]([C])[C];200.1528:[C]1[C]=C([C])[C]2[C][C]([C][C]=C([C]12)[C])[C]([C])[C];201.1633:[C]1[C]=C([C])[C]2[C][C]([C][C]=C([C]12)[C])[C]([C])[C];217.1594:[C]1[C]=C([C])[C]2[C][C]([C][C]=C([C]12)[C]=O)[C]([C])[C] 234.161979944 CNP0213042 C15H22O2 43.0179:[C2O+2H]+H+;79.055:[C6H8-H]+;81.0702:[C6H8]+H+;91.0546:[C7H7]+;92.0576:[C7H10-2H]+;93.0707:[C7H10-H]+;95.0865:[C7H10]+H+;97.1022:[C7H13]+;103.0562:[C8H8-H]+;105.0697:[C8H8]+H+;107.0859:[C8H11]+;117.0696:[C9H10-H]+;119.0852:[C9H10]+H+;121.1013:[C9H13]+;123.1178:[C9H15]+;125.0952:[C8H10O+2H]+H+;131.0851:[C10H12-H]+;133.1007:[C10H12]+H+;135.08:[C9H12O-H]+;136.1213:[C10H15]+H+;137.0939:[C9H12O]+H+;143.0852:[C11H13-2H]+;144.0913:[C11H13-H]+;145.1008:[C11H13]+;147.1185:[C11H13+H]+H+;159.1169:[C12H17-2H]+;160.1199:[C12H17-H]+;161.0953:[C11H12O]+H+;171.1167:[C13H17-2H]+;173.1335:[C13H17]+;174.1391:[C13H17]+H+;175.1121:[C12H13O+H]+H+;175.1487:[C13H17+H]+H+;177.1282:[C12H16O]+H+;193.1595:[C13H19O+H]+H+;199.1477:[C15H19]+;200.1528:[C15H19]+H+;201.1633:[C15H19+H]+H+;217.1594:[C15H20O]+H+ UHFFFAOYSA DFXLQBQZXVPYFY 560.2530906884869 43.0179_37.3;79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0865_86.6;97.1022_46.6;103.0562_34.6;105.0697_93.2;107.0859_233.1;117.0696_86.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;131.0851_93.2;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;143.0852_38.0;144.0913_39.3;145.1008_36.6;147.1185_44.0;159.1169_999.0;160.1199_159.8;161.0953_32.6;171.1167_42.0;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 39 63 722 722_CNP0213042 0.8847222173184328 0.7636481684833821 InChI=1S/C15H22O2/c1-11-4-3-5-12(9-16)8-14-13(7-6-11)15(14,2)10-17/h4,8-9,13-14,17H,3,5-7,10H2,1-2H3 1044.0;696.0;1144.0;796.0;1244.0;1144.0;1044.0;960.0;796.0;696.0;1144.0;1244.0;1044.0;1044.0;796.0;1144.0;1044.0;1144.0;960.0;1508.0;1144.0;796.0;1144.0;696.0;1244.0;1044.0;1639.0;1508.0;1256.0;1044.0;896.0;696.0;696.0;796.0;796.0;696.0;896.0;1203.0;1103.0;1103.0;360.0 2 43.0179:[C][C][O];59.0481:[C]([C])[C][O];79.055:[C]([C])[C]1[C][C]1[C];81.0702:[C]([C])=C([C])[C][C];91.0546:[C]([C][C][C]=[C])=[C][C];92.0576:[C]([C][C][C]=[C])=[C][C];93.0707:[C]([C][C][C]=[C])=[C][C];95.0492:[C][C][C]C(=[C])[C]=O;95.0865:[C]([C][C])=C([C])[C][C];97.1022:[C]([C][C])=C([C])[C][C];105.0445:[C](=[C][C]1[C][C]1[C])[C]=O;105.0697:[C]([C][C][C]=[C])=C([C])[C];106.0406:[C](=[C][C]1[C][C]1[C])[C]=O;107.0859:[C]([C][C][C]=[C])=C([C])[C];111.0827:[C]([C])[C]1[C]C1([C])[C][O];119.0852:[C]([C]C([C])=[C])[C]1[C][C]1[C];121.1013:[C]([C][C][C]=[C])=C([C])[C][C];123.1178:[C]([C][C][C]=[C])=C([C])[C][C];125.0952:[C]([C])[C]1[C]([C])C1([C])[C][O];131.0851:[C]([C]C([C])=[C])[C]1[C]([C])[C]1[C];133.1007:[C]([C])=C([C])[C][C][C]1[C][C]1[C];135.08:[C]([C][C]C(=[C])[C]=O)=C([C])[C];136.1213:[C]([C])=C([C])[C][C][C]1[C][C]1[C];137.0939:[C]([C][C]C(=[C])[C]=O)=C([C])[C];145.1008:[C]=1[C][C][C]=[C][C][C][C][C]C1[C];147.1185:[C]=1[C][C][C]=[C][C][C][C][C]C1[C];158.107:[C]=1[C][C]C(=[C][C][C][C][C]C1[C])[C];159.1169:[C]([C][C])=C([C])[C][C][C]1[C]([C])[C]1[C];160.1199:[C]([C][C])=C([C])[C][C][C]1[C]C1([C])[C];161.0953:[C]=1[C][C]C(=[C][C][C][C][C][C]1)[C]=O;171.1167:[C]=1[C][C][C]=[C][C]2[C]([C][C]C1[C])[C]2[C];173.1335:[C]=1[C][C][C]=[C][C]2[C]([C][C]C1[C])[C]2[C];174.1391:[C]=1[C][C][C]=[C][C]2[C]([C][C]C1[C])[C]2[C];175.1121:[C]=1[C][C]C(=[C][C][C][C][C]C1[C])[C]=O;175.1487:[C]=1[C][C][C]=[C][C]2[C]([C][C]C1[C])[C]2[C];177.1282:[C]=1[C][C]C(=[C][C][C][C][C]C1[C])[C]=O;193.1595:[C]=1[C][C][C]=[C][C]2[C]([C][C][C]1)C2([C])[C][O];199.1477:[C]=1[C][C]C(=[C][C]2[C]([C][C]C1[C])C2([C])[C])[C];200.1528:[C]=1[C][C]C(=[C][C]2[C]([C][C]C1[C])C2([C])[C])[C];201.1633:[C]=1[C][C]C(=[C][C]2[C]([C][C]C1[C])C2([C])[C])[C];217.1594:[C]=1[C][C]C(=[C][C]2[C]([C][C]C1[C])C2([C])[C])[C]=O 234.161979944 CNP0176800 C15H22O2 43.0179:[C2H3O]+;59.0481:[C3H6O]+H+;79.055:[C6H8-H]+;81.0702:[C6H10-H]+;91.0546:[C7H9-2H]+;92.0576:[C7H9-H]+;93.0707:[C7H9]+;95.0492:[C6H7O]+;95.0865:[C7H12-H]+;97.1022:[C7H12]+H+;105.0445:[C7H6O-H]+;105.0697:[C8H11-2H]+;106.0406:[C7H6O]+;107.0859:[C8H11]+;111.0827:[C7H12O-H]+;119.0852:[C9H12-H]+;121.1013:[C9H13]+;123.1178:[C9H13+H]+H+;125.0952:[C8H13O]+;131.0851:[C10H13-2H]+;133.1007:[C10H14-H]+;135.08:[C9H12O-H]+;136.1213:[C10H14+H]+H+;137.0939:[C9H12O]+H+;145.1008:[C11H15-2H]+;147.1185:[C11H15]+;158.107:[C12H16-2H]+;159.1169:[C12H17-2H]+;160.1199:[C12H18-2H]+;161.0953:[C11H13O]+;171.1167:[C13H17-2H]+;173.1335:[C13H17]+;174.1391:[C13H17]+H+;175.1121:[C12H16O-H]+;175.1487:[C13H17+H]+H+;177.1282:[C12H16O]+H+;193.1595:[C13H18O+2H]+H+;199.1477:[C15H20-H]+;200.1528:[C15H20]+;201.1633:[C15H20]+H+;217.1594:[C15H20O]+H+ UHFFFAOYSA XMOWCTRGIZCHKL 559.7961153752163 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0445_28.6;105.0697_93.2;106.0406_27.3;107.0859_233.1;111.0827_32.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;131.0851_93.2;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;145.1008_36.6;147.1185_44.0;158.107_39.3;159.1169_999.0;160.1199_159.8;161.0953_32.6;171.1167_42.0;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 41 63 722 722_CNP0176800 0.8837274555525914 0.7630641876440293 InChI=1S/C15H22O2/c1-9-7-8-15(17-16)10(2)5-6-11-13(12(9)15)14(11,3)4/h7,11-13,16H,2,5-6,8H2,1,3-4H3 1056.0;796.0;1592.0;842.0;796.0;696.0;1256.0;1056.0;1044.0;1256.0;1056.0;796.0;696.0;1256.0;1056.0;842.0;1044.0;1042.0;1256.0;1056.0;1256.0;1156.0;1056.0;1056.0;942.0;1256.0;1056.0;1056.0;842.0;1056.0;842.0;1042.0;460.0;360.0;146.0 2 79.055:[C]1[C]=C([C])[C][C]1;81.0702:[C]1([C])[C]C1([C])[C];93.0707:[C]1([C])[C]([C])C1([C])[C];95.0492:[C]1[C]=C([C])[C][C]1[O];95.0865:[C]([C])[C]1[C]C1([C])[C];97.1022:[C]([C])[C]1[C]C1([C])[C];103.0562:[C]1[C]=C([C])[C][C]1[C]=[C];105.0697:[C]1[C]=C([C])[C][C]1[C]=[C];107.0859:[C]([C][C]=[C])[C]1[C][C]1[C];117.0696:[C]1[C]=C([C])[C][C]1C(=[C])[C];119.0852:[C]1[C]=C([C])[C][C]1C(=[C])[C];121.1013:[C]([C][C]=[C])[C]1[C]C1([C])[C];123.1178:[C]([C][C]=[C])[C]1[C]C1([C])[C];131.0851:[C][C]C(=[C])[C]1[C][C]=C([C])[C]1;133.1007:[C][C]C(=[C])[C]1[C][C]=C([C])[C]1;135.08:[C]1[C]=C([C])[C]C1(C(=[C])[C])[O];136.1213:C([C])(=[C])[C][C]1[C]([C])C1([C])[C];137.0939:[C]1[C]=C([C])[C]C1(C(=[C])[C])[O];145.1008:[C]1[C]=C([C])[C]([C]2[C]C2([C])[C])[C]1;147.1185:[C]1[C]=C([C])[C]([C]2[C]C2([C])[C])[C]1;157.1013:[C]1[C]C(=[C])[C]2[C][C]=C([C])[C]2[C][C]1;158.107:[C]1[C]C(=[C])[C]2[C][C]=C([C])[C]2[C][C]1;159.1169:[C]1[C]C(=[C])[C]2[C][C]=C([C])[C]2[C][C]1;160.1199:[C]1[C]C(=[C])[C]2[C][C]=C([C])[C]2[C][C]1;161.0953:[C]1[C]=C([C])[C]([C]2[C]C2([C])[C])[C]1[O];171.1167:[C]1[C]=C([C])[C]([C]2[C]C2([C])[C])[C]1[C]=[C];173.1335:[C]1[C]=C([C])[C]([C]2[C]C2([C])[C])[C]1[C]=[C];174.1391:[C]1[C]=C([C])[C]([C]2[C]C2([C])[C])[C]1[C]=[C];175.1121:[C]1[C]C(=[C])C2([C][C]=C([C])[C]2[C][C]1)[O];175.1487:[C]([C])[C]1[C]([C]2C([C])=[C][C][C]2)C1([C])[C];177.1282:[C]1[C]=C([C])[C]([C]2[C]([C])C2([C])[C])[C]1[O];193.1595:[C]([C])[C]1[C]([C]2C([C])=[C][C][C]2[O])C1([C])[C];200.1528:[C]1[C]C(=[C])[C]2[C][C]=C([C])[C]2[C]3[C]1C3([C])[C];201.1633:[C]1[C]C(=[C])[C]2[C][C]=C([C])[C]2[C]3[C]1C3([C])[C];217.1594:[C]1[C]C(=[C])C2([C][C]=C([C])[C]2[C]3[C]1C3([C])[C])[O] 234.161979944 CNP0156094 C15H22O2 79.055:[C6H7]+;81.0702:[C6H10-H]+;93.0707:[C7H11-2H]+;95.0492:[C6H6O]+H+;95.0865:[C7H12-H]+;97.1022:[C7H12]+H+;103.0562:[C8H9-2H]+;105.0697:[C8H9]+;107.0859:[C8H11]+;117.0696:[C9H11-2H]+;119.0852:[C9H11]+;121.1013:[C9H14-H]+;123.1178:[C9H14]+H+;131.0851:[C10H13-2H]+;133.1007:[C10H13]+;135.08:[C9H10O]+H+;136.1213:[C10H15]+H+;137.0939:[C9H10O+2H]+H+;145.1008:[C11H15-2H]+;147.1185:[C11H15]+;157.1013:[C12H15-2H]+;158.107:[C12H15-H]+;159.1169:[C12H15]+;160.1199:[C12H15]+H+;161.0953:[C11H14O-H]+;171.1167:[C13H17-2H]+;173.1335:[C13H17]+;174.1391:[C13H17]+H+;175.1121:[C12H14O]+H+;175.1487:[C13H19]+;177.1282:[C12H16O]+H+;193.1595:[C13H18O+2H]+H+;200.1528:[C15H21-H]+;201.1633:[C15H21]+;217.1594:[C15H20O]+H+ UHFFFAOYSA PQSFAAXMBHDTEL 559.3680252954974 79.055_58.6;81.0702_35.3;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;103.0562_34.6;105.0697_93.2;107.0859_233.1;117.0696_86.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;131.0851_93.2;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;145.1008_36.6;147.1185_44.0;157.1013_239.8;158.107_39.3;159.1169_999.0;160.1199_159.8;161.0953_32.6;171.1167_42.0;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;200.1528_32.0;201.1633_30.0;217.1594_50.0 35 63 722 722_CNP0156094 0.8834329237181203 0.7627782772389845 InChI=1S/C15H22O2/c1-9-6-11-7-14(3,13(16)17)8-12(11)10(2)15(9)4-5-15/h9,11H,4-8H2,1-3H3,(H,16,17) 1639.0;1308.0;796.0;1508.0;1408.0;1308.0;960.0;1060.0;1520.0;1144.0;1420.0;1044.0;1803.0;1244.0;1044.0;1044.0;1244.0;1803.0;1244.0;796.0;1056.0;796.0;1256.0;1244.0;1144.0;796.0;1244.0;1144.0;1044.0;896.0;696.0;696.0;1056.0;796.0;1056.0;1639.0;1103.0;1103.0;1203.0;360.0 2 59.0481:[C]([C])[C][O];79.055:[C]1[C][C]([C])[C][C]1;81.0702:[C]1[C][C]1[C]([C])[C];91.0546:[C]1([C])[C][C]([C])[C][C]1;92.0576:[C]1([C])[C][C]([C])[C][C]1;93.0707:[C]1([C])[C][C]([C])[C][C]1;95.0865:[C]1[C]C1([C][C])[C][C];97.1022:[C]1[C]C1([C][C])[C][C];105.0445:[C]1[C]C([C])([C][C]1)[C]=O;105.0697:[C]([C])=C1[C][C]([C])[C][C]1;106.0406:[C]1[C]C([C])([C][C]1)[C]=O;107.0859:[C]([C])=C1[C][C]([C])[C][C]1;111.0827:[C]1[C]C([C])([C][C]1)[C][O];117.0696:[C]1[C]C12[C][C][C][C]=C2[C];119.0852:[C]1[C]C12[C][C][C][C]=C2[C];121.1013:[C]([C])=C1[C][C]([C])[C][C]1[C];123.1178:[C]([C])=C1[C][C]([C])[C][C]1[C];125.0952:[C]1([C])[C]C([C])([C][C]1)[C][O];131.0851:[C]1[C]C12[C][C][C]C([C])=C2[C];133.1007:[C]1[C]C12[C]([C])[C][C][C]=C2[C];135.08:[C]([C])=C1[C]C([C])([C][C]1)[C]=O;136.1213:[C]1[C]C12[C]([C])[C][C][C]=C2[C];137.0939:[C]([C])=C1[C]C([C])([C][C]1)[C]=O;144.0913:[C]1[C][C]1C([C])=C2[C][C]([C])[C][C]2;145.1008:[C]1[C][C]1C([C])=C2[C][C]([C])[C][C]2;147.1185:[C]1[C]C12[C]([C])[C][C]C([C])=C2[C];158.107:[C]1[C][C]1C([C])=C2[C][C]([C])[C][C]2[C];159.1169:[C]1[C][C]1C([C])=C2[C][C]([C])[C][C]2[C];160.1199:[C]1[C][C]1C([C])=C2[C][C]([C])[C][C]2[C];171.1167:[C]1[C]C12[C][C][C]3[C][C]([C])[C]C3=C2[C];173.1335:[C]1[C]C12[C][C][C]3[C][C]([C])[C]C3=C2[C];174.1391:[C]1[C]C12[C][C][C]3[C][C]([C])[C]C3=C2[C];175.1121:[C]1[C][C]1C([C])=C2[C]C([C])([C][C]2)[C]=O;175.1487:[C]1[C]C12[C][C][C]3[C][C]([C])[C]C3=C2[C];177.1282:[C]([C])[C][C]1[C]C([C])([C]C1=[C][C])[C]=O;193.1595:[C]1[C][C]1C([C])=C2[C]C([C])([C][C]2[C])[C][O];199.1477:[C]1[C]C12[C]([C])[C][C]3[C]C([C])([C]C3=C2[C])[C];200.1528:[C]1[C]C12[C]([C])[C][C]3[C]C([C])([C]C3=C2[C])[C];201.1633:[C]1[C]C12[C]([C])[C][C]3[C]C([C])([C]C3=C2[C])[C];217.1594:[C]1[C]C12[C]([C])[C][C]3[C]C([C])([C]C3=C2[C])[C]=O 234.161979944 CNP0272102 C15H22O2 59.0481:[C3H4O+2H]+H+;79.055:[C6H7]+;81.0702:[C6H10-H]+;91.0546:[C7H9-2H]+;92.0576:[C7H9-H]+;93.0707:[C7H9]+;95.0865:[C7H11]+;97.1022:[C7H11+H]+H+;105.0445:[C7H7O-2H]+;105.0697:[C8H10-H]+;106.0406:[C7H7O-H]+;107.0859:[C8H10]+H+;111.0827:[C7H9O+H]+H+;117.0696:[C9H11-2H]+;119.0852:[C9H11]+;121.1013:[C9H12]+H+;123.1178:[C9H12+2H]+H+;125.0952:[C8H11O+H]+H+;131.0851:[C10H13-2H]+;133.1007:[C10H14-H]+;135.08:[C9H10O]+H+;136.1213:[C10H14+H]+H+;137.0939:[C9H10O+2H]+H+;144.0913:[C11H14-2H]+;145.1008:[C11H14-H]+;147.1185:[C11H16-H]+;158.107:[C12H16-2H]+;159.1169:[C12H16-H]+;160.1199:[C12H16]+;171.1167:[C13H17-2H]+;173.1335:[C13H17]+;174.1391:[C13H17]+H+;175.1121:[C12H14O]+H+;175.1487:[C13H17+H]+H+;177.1282:[C12H16O]+H+;193.1595:[C13H18O+2H]+H+;199.1477:[C15H19]+;200.1528:[C15H19]+H+;201.1633:[C15H19+H]+H+;217.1594:[C15H20O]+H+ UHFFFAOYSA UJGMUYZMHUNIBX 559.1584372408213 59.0481_32.0;79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0865_86.6;97.1022_46.6;105.0445_28.6;105.0697_93.2;106.0406_27.3;107.0859_233.1;111.0827_32.6;117.0696_86.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;131.0851_93.2;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;144.0913_39.3;145.1008_36.6;147.1185_44.0;158.107_39.3;159.1169_999.0;160.1199_159.8;171.1167_42.0;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 40 63 722 722_CNP0272102 0.8836985575404412 0.7623838361049515 InChI=1S/C15H22O2/c1-10-4-12(8-16)13(9-17)5-11-6-15(2,3)7-14(10)11/h5,9-10,12,16H,4,6-8H2,1-3H3 796.0;696.0;1044.0;1144.0;1408.0;1308.0;796.0;1056.0;696.0;1592.0;1492.0;1244.0;1244.0;960.0;1044.0;1244.0;1044.0;796.0;696.0;1256.0;1539.0;1408.0;1044.0;696.0;1144.0;1244.0;1044.0;1639.0;1244.0;1144.0;1044.0;796.0;696.0;796.0;696.0;696.0;896.0;1303.0;1203.0;1103.0;360.0 2 43.0179:[C][C][O];59.0481:[C]([C])[C][O];79.055:[C]=1[C][C]([C])[C][C]1;81.0702:[C]=1[C][C]([C])[C][C]1;91.0546:C=1([C])[C][C]([C])[C][C]1;92.0576:C=1([C])[C][C]([C])[C][C]1;93.0707:[C]=1[C]C([C])([C])[C][C]1;95.0492:[C]([C])([C])C(=[C])[C]=O;95.0865:[C]=1[C]C([C])([C])[C][C]1;97.1022:[C]([C])([C])C([C])=[C][C];105.0445:C([C]=[C][C]=O)([C])=[C][C];105.0697:[C]=1[C]C([C])([C])[C]C1[C];106.0406:[C]([C])[C][C]C(=[C])[C]=O;107.0859:C=1([C])[C]C([C])([C])[C][C]1;111.0827:[C]([C])[C][C]([C][O])[C]=[C];117.0696:C=1([C]=[C])[C]C([C])([C])[C][C]1;119.0852:C=1([C]=[C])[C]C([C])([C])[C][C]1;121.1013:[C]([C])C=1[C]C([C])([C])[C][C]1;123.1178:[C]([C])C=1[C]C([C])([C])[C][C]1;125.0952:[C]([C])[C][C]([C])C(=[C])[C]=O;131.0851:C=1([C]=[C][C])[C]C([C])([C])[C][C]1;133.1007:[C]([C])C=1[C]C([C])([C])[C]C1[C];135.08:[C]1([C])[C][C]([C][O])[C]=[C][C]=[C]1;136.1213:[C]([C])([C])C=1[C]C([C])([C])[C][C]1;137.0939:[C]1([C])[C][C]([C][O])[C]=[C][C]=[C]1;145.1008:[C]([C])C=1[C]C([C])([C])[C]C1[C]=[C];147.1185:[C]([C])C=1[C]C([C])([C])[C]C1[C]=[C];158.107:[C]([C])C=1[C]C([C])([C])[C]C1[C]=[C][C];159.1169:[C]([C])([C])C=1[C]C([C])([C])[C]C1[C]=[C];160.1199:[C]([C])([C])C=1[C]C([C])([C])[C]C1[C]=[C];161.0953:C=1([C]=[C][C]=O)[C]C([C])([C])[C]C1[C];173.1335:[C]1([C])[C][C][C]=[C]C=2[C]C([C])([C])[C]C12;174.1391:[C]1([C])[C][C][C]=[C]C=2[C]C([C])([C])[C]C12;175.1121:[C]([C])C=1[C]C([C])([C])[C]C1[C]=[C][C]=O;175.1487:[C]1([C])[C][C][C]=[C]C=2[C]C([C])([C])[C]C12;177.1282:[C]([C])C=1[C]C([C])([C])[C]C1[C]=[C][C]=O;193.1595:[C]1[C][C]([C][O])[C]=[C]C=2[C]C([C])([C])[C]C12;199.1477:[C]1([C])[C][C]([C])C(=[C]C=2[C]C([C])([C])[C]C12)[C];200.1528:[C]1([C])[C][C]([C])C(=[C]C=2[C]C([C])([C])[C]C12)[C];201.1633:[C]1([C])[C][C]([C])C(=[C]C=2[C]C([C])([C])[C]C12)[C];217.1594:[C]1([C])[C][C]([C])C(=[C]C=2[C]C([C])([C])[C]C12)[C]=O 234.161979944 CNP0170001 C15H22O2 43.0179:[C2H4O-H]+;59.0481:[C3H6O]+H+;79.055:[C6H7]+;81.0702:[C6H7+H]+H+;91.0546:[C7H8-H]+;92.0576:[C7H8]+;93.0707:[C7H10-H]+;95.0492:[C6H6O]+H+;95.0865:[C7H10]+H+;97.1022:[C7H10+2H]+H+;105.0445:[C7H6O-H]+;105.0697:[C8H11-2H]+;106.0406:[C7H8O-2H]+;107.0859:[C8H11]+;111.0827:[C7H11O]+;117.0696:[C9H11-2H]+;119.0852:[C9H11]+;121.1013:[C9H14-H]+;123.1178:[C9H14]+H+;125.0952:[C8H10O+2H]+H+;131.0851:[C10H12-H]+;133.1007:[C10H14-H]+;135.08:[C9H11O]+;136.1213:[C10H16]+;137.0939:[C9H11O+H]+H+;145.1008:[C11H15-2H]+;147.1185:[C11H15]+;158.107:[C12H16-2H]+;159.1169:[C12H17-2H]+;160.1199:[C12H17-H]+;161.0953:[C11H13O]+;173.1335:[C13H18-H]+;174.1391:[C13H18]+;175.1121:[C12H16O-H]+;175.1487:[C13H18]+H+;177.1282:[C12H16O]+H+;193.1595:[C13H18O+2H]+H+;199.1477:[C15H21-2H]+;200.1528:[C15H21-H]+;201.1633:[C15H21]+;217.1594:[C15H20O]+H+ UHFFFAOYSA GSICEBAAGIKPSQ 558.8692901915795 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0445_28.6;105.0697_93.2;106.0406_27.3;107.0859_233.1;111.0827_32.6;117.0696_86.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;131.0851_93.2;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;145.1008_36.6;147.1185_44.0;158.107_39.3;159.1169_999.0;160.1199_159.8;161.0953_32.6;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 41 63 722 722_CNP0170001 0.8843491098826359 0.7619845573369576 InChI=1S/C15H22O2/c1-11(8-10-16)5-6-13-12(2)14(17)7-9-15(13,3)4/h5-6,8,16H,7,9-10H2,1-4H3 696.0;896.0;708.0;808.0;1320.0;1308.0;1244.0;1044.0;1044.0;1144.0;1244.0;1244.0;1044.0;1144.0;1044.0;1060.0;1156.0;1056.0;1044.0;1144.0;896.0;1508.0;1244.0;796.0;1044.0;348.0;1244.0;1044.0;1244.0;1144.0;1044.0;1044.0;1156.0;1056.0;960.0;1044.0;796.0;696.0;1303.0;1203.0;1103.0;360.0 2 43.0179:[C]([C])=O;59.0481:[C]([C]=[C])[O];79.055:[C]=[C]C([C])=[C][C];81.0702:[C]=[C]C([C])=[C][C];91.0546:[C](=[C]C([C])=[C][C])[C];92.0576:[C](=[C][C][C])[C]=[C][C];93.0707:[C]([C])=[C]C([C])([C])[C];95.0492:[C][C]C(C([C])=[C])=O;95.0865:[C]([C])=[C]C([C])([C])[C];97.1022:[C]([C])=[C]C([C])([C])[C];103.0562:[C](=[C]C([C])=[C])[C]=[C][C];105.0445:[C](=[C])[C]=C([C])C([C])=O;105.0697:[C](=[C]C([C])=[C])[C]=[C][C];106.0406:[C](=[C])[C]=C([C])C([C])=O;107.0859:[C](=[C])C(=[C][C])[C]([C])[C];111.0827:[C](=[C]C([C])=[C][C][O])[C];117.0696:[C](=[C]C([C])=[C][C])[C]=[C][C];119.0852:[C](=[C]C([C])=[C][C])[C]=[C][C];121.1013:[C](=[C])C(=[C][C])C([C])([C])[C];123.1178:[C](=[C])C(=[C][C])C([C])([C])[C];125.0952:[C]1[C]C([C]=[C]C1([C])[C])=O;131.0851:[C](=[C]C([C])=[C])[C]C([C])([C])[C];133.1007:[C](=[C])C(=[C][C])C([C])([C])[C][C];135.08:[C](=[C]C([C])=[C][C][O])[C]=[C][C];136.1213:[C](=[C])C(=[C][C])C([C])([C])[C][C];137.0939:[C]1[C]C(C([C])=[C]C1([C])[C])=O;145.1008:[C](=[C]C([C])=[C])C(=[C][C])[C]([C])[C];147.1185:[C](=[C]C([C])=[C])C(=[C][C])[C]([C])[C];158.107:[C](=[C]C([C])=[C])C(=[C][C])C([C])([C])[C];159.1169:[C](=[C]C([C])=[C])C(=[C][C])C([C])([C])[C];160.1199:[C](=[C]C([C])=[C])C(=[C][C])C([C])([C])[C];161.0953:[C](=[C]C([C])=[C])[C]=C([C])C([C][C])=O;173.1335:[C](=[C]C([C])=[C][C])C(=[C][C])C([C])([C])[C];174.1391:[C](=[C]C([C])=[C][C])C(=[C][C])C([C])([C])[C];175.1121:[C](=[C][C])C1=C([C])C([C][C]C1([C])[C])=O;175.1487:[C](=[C]C([C])=[C])C(=[C][C])C([C])([C])[C][C];177.1282:[C](=[C]C([C])=[C][C][O])C(=[C][C])[C]([C])[C];193.1595:[C](=[C]C([C])=[C][C][O])C(=[C][C])C([C])([C])[C];199.1477:[C](=[C]C([C])=[C][C])C1=C([C])[C][C][C]C1([C])[C];200.1528:[C](=[C]C([C])=[C][C])C1=C([C])[C][C][C]C1([C])[C];201.1633:[C](=[C]C([C])=[C][C])C1=C([C])[C][C][C]C1([C])[C];217.1594:[C](=[C]C([C])=[C][C])C1=C([C])C([C][C]C1([C])[C])=O 234.161979944 CNP0164178 C15H22O2 43.0179:[C2H2O]+H+;59.0481:[C3H4O+2H]+H+;79.055:[C6H7]+;81.0702:[C6H7+H]+H+;91.0546:[C7H7]+;92.0576:[C7H8]+;93.0707:[C7H11-2H]+;95.0492:[C6H7O]+;95.0865:[C7H11]+;97.1022:[C7H11+H]+H+;103.0562:[C8H9-2H]+;105.0445:[C7H7O-2H]+;105.0697:[C8H9]+;106.0406:[C7H7O-H]+;107.0859:[C8H11]+;111.0827:[C7H9O+H]+H+;117.0696:[C9H10-H]+;119.0852:[C9H10]+H+;121.1013:[C9H13]+;123.1178:[C9H13+H]+H+;125.0952:[C8H10O+2H]+H+;131.0851:[C10H13-2H]+;133.1007:[C10H15-2H]+;135.08:[C9H12O-H]+;136.1213:[C10H15]+H+;137.0939:[C9H13O]+;145.1008:[C11H15-2H]+;147.1185:[C11H15]+;158.107:[C12H16-2H]+;159.1169:[C12H16-H]+;160.1199:[C12H16]+;161.0953:[C11H13O]+;173.1335:[C13H18-H]+;174.1391:[C13H18]+;175.1121:[C12H15O]+;175.1487:[C13H19]+;177.1282:[C12H18O-H]+;193.1595:[C13H20O]+H+;199.1477:[C15H21-2H]+;200.1528:[C15H21-H]+;201.1633:[C15H21]+;217.1594:[C15H20O]+H+ UHFFFAOYSA BVUBYYWRFBEIET 558.5765968905287 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;103.0562_34.6;105.0445_28.6;105.0697_93.2;106.0406_27.3;107.0859_233.1;111.0827_32.6;117.0696_86.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;131.0851_93.2;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;145.1008_36.6;147.1185_44.0;158.107_39.3;159.1169_999.0;160.1199_159.8;161.0953_32.6;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 42 63 722 722_CNP0164178 0.8835047799910265 0.7607926281277565 InChI=1S/C15H22O2/c1-15(2)13-8-6-11(10-16)4-3-5-12(17)7-9-14(13)15/h4,7,9,13-14,16H,3,5-6,8,10H2,1-2H3 696.0;1060.0;1044.0;796.0;1244.0;1144.0;796.0;960.0;696.0;696.0;1144.0;1244.0;1044.0;796.0;796.0;1144.0;796.0;696.0;1256.0;1508.0;1144.0;796.0;1144.0;696.0;1244.0;1144.0;1044.0;1244.0;1144.0;1044.0;1044.0;1156.0;1056.0;1044.0;1044.0;796.0;696.0;1303.0;1203.0;1103.0;360.0 2 43.0179:[C]([C])=O;59.0481:[C]([C])[C][O];79.055:[C](=[C])[C]1[C][C]1[C];81.0702:[C]1([C])[C]C1([C])[C];91.0546:[C](=[C])[C]1[C]([C])[C]1[C];92.0576:[C](=[C])[C]1[C]([C])[C]1[C];93.0707:[C](=[C])[C]1[C]C1([C])[C];95.0492:[C][C][C]C([C]=[C])=O;95.0865:[C](=[C])[C]1[C]C1([C])[C];97.1022:[C]([C])[C]1[C]C1([C])[C];105.0445:[C]([C][C]C([C]=[C])=O)=[C];105.0697:[C]([C])[C]1[C]([C]=[C])[C]1[C];106.0406:[C]([C][C]C([C]=[C])=O)=[C];107.0859:[C](=[C])[C]1[C]([C])C1([C])[C];111.0827:[C]([C][C])=C([C][C])[C][O];119.0852:[C]([C][C]=[C])[C]1[C]C1([C])[C];121.1013:[C]([C])[C]1[C]([C]=[C])C1([C])[C];123.1178:[C]([C])[C]1[C]([C]=[C])C1([C])[C];125.0952:[C]([C][C][C]=O)=C([C][C])[C];131.0851:[C]([C][C]=[C])[C]1[C]([C])C1([C])[C];133.1007:[C]([C])=[C][C][C][C]1[C]C1([C])[C];135.08:[C](=[C]C([C])=O)[C]1[C]C1([C])[C];136.1213:[C]([C])=[C][C][C][C]1[C]C1([C])[C];137.0939:[C](=[C]C([C])=O)[C]1[C]C1([C])[C];144.0913:[C]([C][C]=[C])[C]1[C]([C]=[C])C1([C])[C];145.1008:[C]([C][C]=[C])[C]1[C]([C]=[C])C1([C])[C];147.1185:[C]([C][C]=[C])[C]1[C]([C]=[C])C1([C])[C];158.107:[C]([C])=[C][C][C][C]1[C]([C]=[C])C1([C])[C];159.1169:[C]([C])=[C][C][C][C]1[C]([C]=[C])C1([C])[C];160.1199:[C]([C])=[C][C][C][C]1[C]([C]=[C])C1([C])[C];161.0953:[C]=1[C][C]C([C]=[C][C][C][C][C][C]1)=O;173.1335:[C]([C])=C([C][C][C]1[C]([C]=[C])C1([C])[C])[C];174.1391:[C]([C])=C([C][C][C]1[C]([C]=[C])C1([C])[C])[C];175.1121:[C]([C][C]=[C])[C]1[C]([C]=[C][C]=O)C1([C])[C];175.1487:[C]([C][C])=[C][C][C][C]1[C]([C]=[C])C1([C])[C];177.1282:[C]([C])C([C]=[C][C]1[C]([C][C])C1([C])[C])=O;193.1595:[C]([C])=C([C][C][C]1[C]([C]=[C])C1([C])[C])[C][O];199.1477:[C]=1[C][C][C][C]=[C][C]2[C]([C][C]C1[C])C2([C])[C];200.1528:[C]=1[C][C][C][C]=[C][C]2[C]([C][C]C1[C])C2([C])[C];201.1633:[C]=1[C][C][C][C]=[C][C]2[C]([C][C]C1[C])C2([C])[C];217.1594:[C]=1[C][C]C([C]=[C][C]2[C]([C][C]C1[C])C2([C])[C])=O 234.161979944 CNP0208808 C15H22O2 43.0179:[C2H2O]+H+;59.0481:[C3H5O+H]+H+;79.055:[C6H7]+;81.0702:[C6H10-H]+;91.0546:[C7H9-2H]+;92.0576:[C7H9-H]+;93.0707:[C7H10-H]+;95.0492:[C6H7O]+;95.0865:[C7H10]+H+;97.1022:[C7H12]+H+;105.0445:[C7H6O-H]+;105.0697:[C8H11-2H]+;106.0406:[C7H6O]+;107.0859:[C8H12-H]+;111.0827:[C7H12O-H]+;119.0852:[C9H12-H]+;121.1013:[C9H14-H]+;123.1178:[C9H14]+H+;125.0952:[C8H10O+2H]+H+;131.0851:[C10H13-2H]+;133.1007:[C10H14-H]+;135.08:[C9H12O-H]+;136.1213:[C10H14+H]+H+;137.0939:[C9H12O]+H+;144.0913:[C11H14-2H]+;145.1008:[C11H14-H]+;147.1185:[C11H14]+H+;158.107:[C12H16-2H]+;159.1169:[C12H16-H]+;160.1199:[C12H16]+;161.0953:[C11H13O]+;173.1335:[C13H18-H]+;174.1391:[C13H18]+;175.1121:[C12H14O]+H+;175.1487:[C13H19]+;177.1282:[C12H18O-H]+;193.1595:[C13H20O]+H+;199.1477:[C15H21-2H]+;200.1528:[C15H21-H]+;201.1633:[C15H21]+;217.1594:[C15H20O]+H+ UHFFFAOYSA CCKOKTXAGCPTTB 557.7028472127967 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0445_28.6;105.0697_93.2;106.0406_27.3;107.0859_233.1;111.0827_32.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;131.0851_93.2;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;144.0913_39.3;145.1008_36.6;147.1185_44.0;158.107_39.3;159.1169_999.0;160.1199_159.8;161.0953_32.6;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 41 63 722 722_CNP0208808 0.8827167257372812 0.7607424837038993 InChI=1S/C15H22O2/c1-10-5-4-6-11(14(16)17)9-13-12(8-7-10)15(13,2)3/h5,9,12-13H,4,6-8H2,1-3H3,(H,16,17) 1520.0;1244.0;796.0;1144.0;1044.0;1044.0;1420.0;796.0;696.0;1520.0;1144.0;1420.0;1044.0;1803.0;1144.0;1044.0;960.0;1639.0;1508.0;1144.0;1056.0;696.0;1256.0;1244.0;1044.0;1244.0;1144.0;1044.0;1156.0;896.0;696.0;696.0;1056.0;696.0;1056.0;1639.0;1103.0;1103.0;1203.0;360.0 2 43.0179:[C]([C])=O;79.055:[C]([C][C])=[C][C][C];81.0702:[C]([C])=C([C])[C][C];91.0546:[C]([C][C][C]=[C])=[C][C];92.0576:[C]([C][C][C]=[C])=[C][C];93.0707:[C]([C][C][C]=[C])=[C][C];95.0492:[C][C][C]C(=[C])[C]=O;95.0865:[C]([C])[C]1[C]C1([C])[C];97.1022:[C]([C])[C]1[C]C1([C])[C];105.0445:[C]([C][C][C][C]=O)=[C][C];105.0697:[C]([C])=[C][C]1[C]C1([C])[C];106.0406:[C]([C][C][C][C]=O)=[C][C];107.0859:[C]([C])=[C][C]1[C]C1([C])[C];111.0827:[C]([C][C][C][C][O])=[C][C];119.0852:[C]([C])[C]=[C][C]1[C]C1([C])[C];121.1013:[C]([C])[C]=[C][C]1[C]C1([C])[C];123.1178:[C]([C][C][C])[C]1[C]C1([C])[C];125.0952:[C]([C][C]C(=[C])[C][O])=[C][C];131.0851:[C][C][C][C]=[C][C]1[C]C1([C])[C];133.1007:[C]([C])[C]=[C][C]1[C]([C])C1([C])[C];135.08:C([C])(=[C][C]1[C]C1([C])[C])[C]=O;136.1213:[C]([C]C([C])=[C])[C]1[C]C1([C])[C];137.0939:C([C])(=[C][C]1[C]C1([C])[C])[C]=O;145.1008:[C]=1[C][C][C]=[C][C][C][C][C]C1[C];147.1185:[C]=1[C][C][C]=[C][C][C][C][C]C1[C];158.107:[C]([C]C([C])=[C])[C]1[C]([C]=[C])C1([C])[C];159.1169:[C]([C]C([C])=[C])[C]1[C]([C]=[C])C1([C])[C];160.1199:[C]([C]C([C])=[C])[C]1[C]([C]=[C])C1([C])[C];161.0953:[C]([C])C(=[C][C]1[C]([C])C1([C])[C])[C]=O;171.1167:[C]=1[C][C][C]=[C][C]2[C]([C][C][C]1)C2([C])[C];173.1335:[C]=1[C][C][C]=[C][C]2[C]([C][C][C]1)C2([C])[C];174.1391:[C]=1[C][C][C]=[C][C]2[C]([C][C][C]1)C2([C])[C];175.1121:[C]=1[C][C]C(=[C][C][C][C][C]C1[C])[C]=O;175.1487:[C]=1[C][C][C]=[C][C]2[C]([C][C]C1[C])[C]2[C];177.1282:[C]([C])C(=[C][C]1[C]([C][C])C1([C])[C])[C]=O;193.1595:[C]([C]C([C])=[C])[C]1[C]([C]=[C][C][O])C1([C])[C];199.1477:[C]=1[C][C]C(=[C][C]2[C]([C][C]C1[C])C2([C])[C])[C];200.1528:[C]=1[C][C]C(=[C][C]2[C]([C][C]C1[C])C2([C])[C])[C];201.1633:[C]=1[C][C]C(=[C][C]2[C]([C][C]C1[C])C2([C])[C])[C];217.1594:[C]=1[C][C]C(=[C][C]2[C]([C][C]C1[C])C2([C])[C])[C]=O 234.161979944 CNP0207793 C15H22O2 43.0179:[C2O+2H]+H+;79.055:[C6H9-2H]+;81.0702:[C6H10-H]+;91.0546:[C7H8-H]+;92.0576:[C7H8]+;93.0707:[C7H8]+H+;95.0492:[C6H5O+H]+H+;95.0865:[C7H12-H]+;97.1022:[C7H12]+H+;105.0445:[C7H7O-2H]+;105.0697:[C8H10-H]+;106.0406:[C7H7O-H]+;107.0859:[C8H10]+H+;111.0827:[C7H9O+H]+H+;119.0852:[C9H12-H]+;121.1013:[C9H12]+H+;123.1178:[C9H15]+;125.0952:[C8H10O+2H]+H+;131.0851:[C10H13-2H]+;133.1007:[C10H14-H]+;135.08:[C9H10O]+H+;136.1213:[C10H16]+;137.0939:[C9H10O+2H]+H+;145.1008:[C11H15-2H]+;147.1185:[C11H15]+;158.107:[C12H16-2H]+;159.1169:[C12H16-H]+;160.1199:[C12H16]+;161.0953:[C11H14O-H]+;171.1167:[C13H17-2H]+;173.1335:[C13H17]+;174.1391:[C13H17]+H+;175.1121:[C12H14O]+H+;175.1487:[C13H18]+H+;177.1282:[C12H16O]+H+;193.1595:[C13H18O+2H]+H+;199.1477:[C15H19]+;200.1528:[C15H19]+H+;201.1633:[C15H19+H]+H+;217.1594:[C15H20O]+H+ UHFFFAOYSA BBGNZFMMXLMZRC 557.6660885916914 43.0179_37.3;79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0445_28.6;105.0697_93.2;106.0406_27.3;107.0859_233.1;111.0827_32.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;131.0851_93.2;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;145.1008_36.6;147.1185_44.0;158.107_39.3;159.1169_999.0;160.1199_159.8;161.0953_32.6;171.1167_42.0;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 40 63 722 722_CNP0207793 0.882645457432725 0.7572485878745356 InChI=1S/C15H22O2/c1-10(2)12-4-5-15(8-12)11(3)6-14(17)7-13(15)9-16/h7,11-12,16H,1,4-6,8-9H2,2-3H3 696.0;1244.0;796.0;1244.0;1144.0;1044.0;1044.0;796.0;696.0;1244.0;1144.0;796.0;1256.0;1508.0;1244.0;1044.0;1144.0;1144.0;1244.0;1044.0;1044.0;696.0;1044.0;1256.0;1156.0;1056.0;1244.0;1144.0;1044.0;696.0;1156.0;1056.0;708.0;1044.0;796.0;696.0;1303.0;1203.0;1103.0;360.0 2 43.0179:[C]([C])=O;79.055:[C][C][C]([C])[C]=[C];81.0702:C(=[C])([C])[C]([C])[C];91.0546:[C]1[C][C]([C][C]1)[C]=[C];92.0576:[C]1[C][C]([C][C]1)[C]=[C];93.0707:[C]1[C][C]([C][C]1)[C]=[C];95.0492:[C]([C])[C]C([C]=[C])=O;95.0865:[C][C][C]([C])C(=[C])[C];97.1022:[C][C][C]([C])C(=[C])[C];105.0445:[C]1([C])[C]C([C]=[C][C]1)=O;106.0406:[C]1([C])[C]C([C]=[C][C]1)=O;107.0859:[C]1[C][C]([C][C]1)C(=[C])[C];111.0827:[C]([C])[C]C([C]=[C][C])=O;117.0696:[C]1[C][C]([C][C]1[C])C(=[C])[C];119.0852:[C]1[C][C]([C][C]1[C][C])[C]=[C];121.1013:[C]1[C][C]([C][C]1[C][C])[C]=[C];123.1178:[C]1[C][C]([C][C]1[C][C])[C]=[C];125.0952:[C]1[C][C][C][C]1C(=[C])[C][O];131.0851:[C]1[C][C]([C][C]1[C]=[C])C(=[C])[C];133.1007:[C]1[C][C]([C][C]1[C]=[C])C(=[C])[C];135.08:[C]1([C])[C]C([C]=[C]C1([C])[C])=O;136.1213:[C]1[C][C]([C][C]1[C][C])C(=[C])[C];137.0939:[C]1[C][C][C][C]1[C]([C])[C][C]=O;144.0913:[C]1[C][C]([C][C]1C(=[C])[C])C(=[C])[C];145.1008:[C]1[C][C]([C][C]1C(=[C])[C])C(=[C])[C];147.1185:[C]1[C][C]([C][C]1C(=[C])[C])C(=[C])[C];158.107:[C]1[C][C]([C]C1([C][C])[C]=[C])C(=[C])[C];159.1169:[C]1[C][C]([C]C1([C][C])[C]=[C])C(=[C])[C];160.1199:[C]1[C][C]([C]C1([C][C])[C]=[C])C(=[C])[C];161.0953:[C]1[C][C][C]C12[C]([C])[C]C([C]=[C]2)=O;173.1335:[C]1[C][C]([C]C1([C][C])C(=[C])[C])C(=[C])[C];174.1391:[C]1[C][C]([C]C1([C][C])C(=[C])[C])C(=[C])[C];175.1121:[C]1[C][C][C]C12[C]([C])[C]C([C]=C2[C])=O;175.1487:[C]1[C][C]([C]C1([C]([C])[C])[C]=[C])C(=[C])[C];177.1282:[C]1[C][C]([C][C]1[C]([C])[C][C]=O)C(=[C])[C];193.1595:[C]1[C][C]([C]C1([C][C])C(=[C])[C][O])C(=[C])[C];199.1477:[C]1[C][C]([C]C12[C]([C])[C][C][C]=C2[C])C(=[C])[C];200.1528:[C]1[C][C]([C]C12[C]([C])[C][C][C]=C2[C])C(=[C])[C];201.1633:[C]1[C][C]([C]C12[C]([C])[C][C][C]=C2[C])C(=[C])[C];217.1594:[C]1[C][C]([C]C12[C]([C])[C]C([C]=C2[C])=O)C(=[C])[C] 234.161979944 CNP0244506 C15H22O2 43.0179:[C2H2O]+H+;79.055:[C6H9-2H]+;81.0702:[C6H10-H]+;91.0546:[C7H9-2H]+;92.0576:[C7H9-H]+;93.0707:[C7H9]+;95.0492:[C6H7O]+;95.0865:[C7H12-H]+;97.1022:[C7H12]+H+;105.0445:[C7H7O-2H]+;106.0406:[C7H7O-H]+;107.0859:[C8H12-H]+;111.0827:[C7H8O+2H]+H+;117.0696:[C9H11-2H]+;119.0852:[C9H13-2H]+;121.1013:[C9H13]+;123.1178:[C9H13+H]+H+;125.0952:[C8H11O+H]+H+;131.0851:[C10H13-2H]+;133.1007:[C10H13]+;135.08:[C9H10O]+H+;136.1213:[C10H16]+;137.0939:[C9H13O]+;144.0913:[C11H14-2H]+;145.1008:[C11H14-H]+;147.1185:[C11H14]+H+;158.107:[C12H16-2H]+;159.1169:[C12H16-H]+;160.1199:[C12H16]+;161.0953:[C11H13O]+;173.1335:[C13H18-H]+;174.1391:[C13H18]+;175.1121:[C12H15O]+;175.1487:[C13H19]+;177.1282:[C12H18O-H]+;193.1595:[C13H20O]+H+;199.1477:[C15H21-2H]+;200.1528:[C15H21-H]+;201.1633:[C15H21]+;217.1594:[C15H20O]+H+ UHFFFAOYSA JPVDGXUSNAEUIC 555.1048707514288 43.0179_37.3;79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0445_28.6;106.0406_27.3;107.0859_233.1;111.0827_32.6;117.0696_86.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;131.0851_93.2;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;144.0913_39.3;145.1008_36.6;147.1185_44.0;158.107_39.3;159.1169_999.0;160.1199_159.8;161.0953_32.6;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 40 63 722 722_CNP0244506 0.8808738573927974 0.7560930889148751 InChI=1S/C15H22O2/c1-11-5-4-6-12(2)9-15(17)14(8-7-11)13(3)10-16/h6-7,16H,4-5,8-10H2,1-3H3 696.0;612.0;1320.0;796.0;1144.0;1044.0;1044.0;796.0;960.0;1060.0;1508.0;1144.0;1256.0;796.0;696.0;1144.0;796.0;696.0;696.0;1508.0;1156.0;1044.0;696.0;796.0;1520.0;1320.0;1244.0;1144.0;1044.0;960.0;1156.0;1056.0;712.0;1044.0;612.0;696.0;1303.0;1203.0;1103.0;360.0 2 43.0179:[C]([C])=O;59.0481:[C]([C])[C][O];79.055:[C]([C])[C]=C([C])[C];81.0702:[C]([C])C([C])=[C][C];91.0546:[C]([C]=[C][C])[C]=[C][C];92.0576:[C]([C]=[C][C])[C]=[C][C];93.0707:[C]([C][C]=[C][C])[C]=[C];95.0492:[C]([C])=C([C])[C][C]=O;95.0865:[C]([C][C]=[C][C])[C][C];97.1022:[C]([C][C]=[C][C])[C][C];105.0445:[C]([C])C(=[C][C])C([C])=O;105.0697:[C]([C]=C([C])[C])[C]=[C][C];106.0406:C([C])([C])=C([C])C([C])=O;107.0859:[C]([C][C]=[C][C])C([C])=[C];111.0827:[C][C][C]=C([C])[C][C]=O;119.0852:[C]([C])C([C])=[C][C][C]=[C][C];121.1013:[C]([C][C]=C([C])[C])C([C])=[C];123.1178:[C]([C][C]=C([C])[C])C([C])=[C];125.0952:[C]([C]=[C][C])[C]=C([C])[C][O];131.0851:[C]([C][C])C([C])=[C][C][C]=[C][C];133.1007:[C]([C])C([C])=[C][C][C]=C([C])[C];135.08:[C]([C])=C([C])[C]C([C]=[C][C])=O;136.1213:[C]([C][C]=C([C])[C])C([C])=[C][C];137.0939:[C]([C]=C([C])[C])[C]=C([C])[C][O];145.1008:[C]([C][C])C([C])=[C][C][C]=C([C])[C];147.1185:[C]([C][C])C([C])=[C][C][C]=C([C])[C];158.107:[C]([C][C]=[C][C])C([C])=[C][C][C]=[C][C];159.1169:[C]([C][C]=[C][C])C([C])=[C][C][C]=[C][C];160.1199:[C]([C][C]=[C][C])C([C])=[C][C][C]=[C][C];161.0953:[C]1[C][C]=C([C])[C]C([C][C][C]=[C]1)=O;173.1335:[C]([C][C]=[C][C])C([C])=[C][C][C]=C([C])[C];174.1391:[C]([C][C]=[C][C])C([C])=[C][C][C]=C([C])[C];175.1121:[C]1[C][C]=C([C])[C]C([C][C][C]=C1[C])=O;175.1487:[C]([C][C]=C([C])[C])C([C])=[C][C][C]=[C][C];177.1282:[C]1[C][C]=C([C])[C]C([C][C][C]=C1[C])=O;193.1595:[C]([C][C]=[C][C])C([C])=[C][C][C]=C([C])[C][O];199.1477:[C]1[C][C]=C([C])[C][C]C([C][C]=C1[C])=C([C])[C];200.1528:[C]1[C][C]=C([C])[C][C]C([C][C]=C1[C])=C([C])[C];201.1633:[C]1[C][C]=C([C])[C][C]C([C][C]=C1[C])=C([C])[C];217.1594:[C]1[C][C]=C([C])[C]C(C([C][C]=C1[C])=C([C])[C])=O 234.161979944 CNP0215323 C15H22O2 43.0179:[C2H2O]+H+;59.0481:[C3H6O]+H+;79.055:[C6H7]+;81.0702:[C6H10-H]+;91.0546:[C7H8-H]+;92.0576:[C7H8]+;93.0707:[C7H9]+;95.0492:[C6H8O-H]+;95.0865:[C7H11]+;97.1022:[C7H11+H]+H+;105.0445:[C7H7O-2H]+;105.0697:[C8H10-H]+;106.0406:[C7H8O-2H]+;107.0859:[C8H12-H]+;111.0827:[C7H10O]+H+;119.0852:[C9H12-H]+;121.1013:[C9H14-H]+;123.1178:[C9H14]+H+;125.0952:[C8H12O]+H+;131.0851:[C10H13-2H]+;133.1007:[C10H14-H]+;135.08:[C9H10O]+H+;136.1213:[C10H16]+;137.0939:[C9H14O-H]+;145.1008:[C11H15-2H]+;147.1185:[C11H15]+;158.107:[C12H16-2H]+;159.1169:[C12H16-H]+;160.1199:[C12H16]+;161.0953:[C11H13O]+;173.1335:[C13H18-H]+;174.1391:[C13H18]+;175.1121:[C12H16O-H]+;175.1487:[C13H19]+;177.1282:[C12H16O]+H+;193.1595:[C13H20O]+H+;199.1477:[C15H21-2H]+;200.1528:[C15H21-H]+;201.1633:[C15H21]+;217.1594:[C15H20O]+H+ UHFFFAOYSA OYONKNQJEXRUQZ 554.2578264506186 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0445_28.6;105.0697_93.2;106.0406_27.3;107.0859_233.1;111.0827_32.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;131.0851_93.2;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;145.1008_36.6;147.1185_44.0;158.107_39.3;159.1169_999.0;160.1199_159.8;161.0953_32.6;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 40 63 722 722_CNP0215323 0.8800214080826972 0.755061545395003 InChI=1S/C15H22O2/c1-10-5-4-6-11(14(16)17)7-8-13-12(10)9-15(13,2)3/h6,12-13H,1,4-5,7-9H2,2-3H3,(H,16,17) 1520.0;1044.0;796.0;1144.0;1044.0;1044.0;1056.0;796.0;696.0;1156.0;1144.0;1056.0;796.0;1256.0;1244.0;796.0;696.0;1639.0;1144.0;1044.0;1056.0;696.0;1256.0;1244.0;1044.0;1244.0;1144.0;1044.0;1056.0;796.0;696.0;1056.0;696.0;1056.0;1256.0;1103.0;1103.0;1203.0;360.0 2 43.0179:[C]([C])=O;79.055:[C]([C][C]=[C])[C]=[C];81.0702:[C]1[C]C([C])([C])[C]1;91.0546:[C]([C][C]=[C][C])[C]=[C];92.0576:[C]([C][C]=[C][C])[C]=[C];93.0707:[C]([C][C]=[C][C])[C]=[C];95.0492:[C]([C])=C([C][C])[C]=O;95.0865:[C]1[C]C([C])([C])[C]1[C];97.1022:[C]1[C]C([C])([C])[C]1[C];105.0445:[C]([C][C]=[C][C]=O)[C]=[C];105.0697:[C]([C][C]=[C][C][C])[C]=[C];106.0406:[C]([C][C]=[C][C]=O)[C]=[C];107.0859:[C](=[C])[C]1[C]C([C])([C])[C]1;111.0827:[C][C][C]=C([C][C])[C]=O;119.0852:C(=[C])([C])[C]1[C][C]([C])[C]1[C];121.1013:C(=[C])([C])[C]1[C]C([C])([C])[C]1;123.1178:C(=[C])([C])[C]1[C]C([C])([C])[C]1;125.0952:[C]([C][C]=C([C])[C][O])[C]=[C];131.0851:[C]1[C][C]=[C][C][C][C][C]C1=[C];133.1007:[C]1[C][C]=[C][C][C][C][C]C1=[C];135.08:[C]([C][C]=C([C][C])[C]=O)[C]=[C];136.1213:C(=[C])([C])[C]1[C]C([C])([C])[C]1[C];137.0939:[C]([C][C]=C([C][C])[C]=O)[C]=[C];145.1008:[C]1[C][C]=[C][C][C][C][C]([C])C1=[C];147.1185:[C]1[C][C]=[C][C][C][C][C]([C])C1=[C];158.107:[C]([C][C]=[C])[C]1[C]([C]C1([C])[C])[C]=[C];159.1169:[C]([C][C]=[C])[C]1[C]([C]C1([C])[C])[C]=[C];160.1199:[C]([C][C]=[C])[C]1[C]([C]C1([C])[C])[C]=[C];161.0953:[C]1[C][C]=C([C][C][C][C]C1=[C])[C]=O;173.1335:[C]1[C][C]=[C][C][C][C]2[C]([C][C]2[C])C1=[C];174.1391:[C]1[C][C]=[C][C][C][C]2[C]([C][C]2[C])C1=[C];175.1121:[C]1[C][C]=C([C][C][C][C]([C])C1=[C])[C]=O;175.1487:[C]1[C][C]=[C][C][C][C]2[C]([C][C]2[C])C1=[C];177.1282:[C]([C])=C([C][C][C]1[C][C]C1([C])[C])[C]=O;193.1595:[C][C][C]=C([C][C][C]1[C][C]C1([C])[C])[C]=O;199.1477:[C]1[C][C]=C([C][C][C]2[C]([C]C2([C])[C])C1=[C])[C];200.1528:[C]1[C][C]=C([C][C][C]2[C]([C]C2([C])[C])C1=[C])[C];201.1633:[C]1[C][C]=C([C][C][C]2[C]([C]C2([C])[C])C1=[C])[C];217.1594:[C]1[C][C]=C([C][C][C]2[C]([C]C2([C])[C])C1=[C])[C]=O 234.161979944 CNP0104123 C15H22O2 43.0179:[C2O+2H]+H+;79.055:[C6H6]+H+;81.0702:[C6H10-H]+;91.0546:[C7H8-H]+;92.0576:[C7H8]+;93.0707:[C7H8]+H+;95.0492:[C6H6O]+H+;95.0865:[C7H12-H]+;97.1022:[C7H12]+H+;105.0445:[C7H6O-H]+;105.0697:[C8H10-H]+;106.0406:[C7H6O]+;107.0859:[C8H12-H]+;111.0827:[C7H8O+2H]+H+;119.0852:[C9H13-2H]+;121.1013:[C9H14-H]+;123.1178:[C9H14]+H+;125.0952:[C8H10O+2H]+H+;131.0851:[C10H12-H]+;133.1007:[C10H12]+H+;135.08:[C9H10O]+H+;136.1213:[C10H16]+;137.0939:[C9H10O+2H]+H+;145.1008:[C11H15-2H]+;147.1185:[C11H15]+;158.107:[C12H16-2H]+;159.1169:[C12H16-H]+;160.1199:[C12H16]+;161.0953:[C11H12O]+H+;173.1335:[C13H18-H]+;174.1391:[C13H18]+;175.1121:[C12H14O]+H+;175.1487:[C13H18]+H+;177.1282:[C12H16O]+H+;193.1595:[C13H18O+2H]+H+;199.1477:[C15H19]+;200.1528:[C15H19]+H+;201.1633:[C15H19+H]+H+;217.1594:[C15H20O]+H+ UHFFFAOYSA NXPSZVSYBXSYPZ 553.5016483058956 43.0179_37.3;79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0445_28.6;105.0697_93.2;106.0406_27.3;107.0859_233.1;111.0827_32.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;131.0851_93.2;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;145.1008_36.6;147.1185_44.0;158.107_39.3;159.1169_999.0;160.1199_159.8;161.0953_32.6;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 39 63 722 722_CNP0104123 0.8798516441682783 0.7548451469400564 InChI=1S/C15H22O2/c1-10-5-4-6-13-8-7-12(9-15(10,13)3)11(2)14(16)17/h6,10H,4-5,7-9H2,1-3H3,(H,16,17) 1555.0;1144.0;1044.0;1244.0;1144.0;1044.0;1056.0;1144.0;1044.0;1244.0;1256.0;796.0;1256.0;1508.0;1244.0;796.0;696.0;1144.0;1044.0;696.0;1244.0;1144.0;960.0;1244.0;1144.0;1044.0;1056.0;896.0;696.0;696.0;1056.0;696.0;1256.0;1639.0;1103.0;1103.0;1203.0;360.0 2 59.0481:[C]([C])[C][O];79.055:[C][C]C([C])=[C][C];81.0702:[C][C][C]=[C][C][C];91.0546:[C]1[C][C]=[C][C]([C])[C]1;92.0576:[C]1[C][C]=[C][C]([C])[C]1;93.0707:[C]1[C][C]=[C][C]([C])[C]1;95.0492:C([C])(=C([C])[C])[C]=O;95.0865:[C]1[C][C]=[C][C]([C])[C]1;97.1022:[C]([C])[C]([C])[C]([C])[C];105.0697:[C]1[C][C]=[C]C([C])([C])[C]1;106.0406:[C][C]C([C])=C([C])[C]=O;107.0859:[C]1[C][C]=[C][C]([C])[C]1[C];111.0827:[C][C]C([C])=C([C])[C]=O;117.0696:[C]1[C]C([C][C]([C])[C]1)=[C][C];119.0852:[C]1[C][C]=C([C][C])[C]([C])[C]1;121.1013:[C]1[C][C]=C([C])[C]([C])[C]1[C];123.1178:[C]1[C][C]=C([C])[C]([C])[C]1[C];131.0851:[C]1[C]C([C][C]([C])C1=[C])=[C][C];133.1007:[C]1[C]C([C][C]([C])C1=[C])=[C][C];136.1213:[C]1[C][C]=C([C])C([C])([C])[C]1[C];144.0913:[C]([C])=C1[C][C]C([C][C]1[C])=[C][C];145.1008:[C]([C])=C1[C][C]C([C][C]1[C])=[C][C];147.1185:[C]1[C][C]=C2[C][C][C][C]C2([C])[C]1;158.107:[C]1[C]C([C]C([C])([C][C])C1=[C])=[C][C];159.1169:[C]1[C]C([C]C([C])([C][C])C1=[C])=[C][C];160.1199:[C]1[C]C([C]C([C])([C][C])C1=[C])=[C][C];161.0953:[C]1[C]C([C][C]([C])C1=[C])=C([C])[C]=O;171.1167:[C]1[C][C]=C2[C][C]C([C]C2([C])[C]1)=[C][C];173.1335:[C]1[C][C]=C2[C][C]C([C]C2([C])[C]1)=[C][C];174.1391:[C]1[C][C]=C2[C][C]C([C]C2([C])[C]1)=[C][C];175.1121:[C]([C])=C1[C][C]C([C][C]1[C])=C([C])[C]=O;175.1487:[C]1[C][C]=C2[C][C]C([C][C]2[C]1[C])=[C][C];177.1282:[C]([C])=C1[C][C]C([C][C]1[C])=C([C])[C]=O;193.1595:[C]1[C]C([C]C([C])([C][C])C1=[C])=C([C])[C][O];199.1477:[C]1[C][C]=C2[C][C]C([C]C2([C])[C]1[C])=C([C])[C];200.1528:[C]1[C][C]=C2[C][C]C([C]C2([C])[C]1[C])=C([C])[C];201.1633:[C]1[C][C]=C2[C][C]C([C]C2([C])[C]1[C])=C([C])[C];217.1594:[C]1[C][C]=C2[C][C]C([C]C2([C])[C]1[C])=C([C])[C]=O 234.161979944 CNP0298143 C15H22O2 59.0481:[C3H4O+2H]+H+;79.055:[C6H8-H]+;81.0702:[C6H9]+;91.0546:[C7H9-2H]+;92.0576:[C7H9-H]+;93.0707:[C7H9]+;95.0492:[C6H6O]+H+;95.0865:[C7H9+H]+H+;97.1022:[C7H13]+;105.0697:[C8H11-2H]+;106.0406:[C7H8O-2H]+;107.0859:[C8H12-H]+;111.0827:[C7H8O+2H]+H+;117.0696:[C9H11-2H]+;119.0852:[C9H13-2H]+;121.1013:[C9H14-H]+;123.1178:[C9H14]+H+;131.0851:[C10H12-H]+;133.1007:[C10H12]+H+;136.1213:[C10H16]+;144.0913:[C11H14-2H]+;145.1008:[C11H14-H]+;147.1185:[C11H15]+;158.107:[C12H16-2H]+;159.1169:[C12H16-H]+;160.1199:[C12H16]+;161.0953:[C11H12O]+H+;171.1167:[C13H17-2H]+;173.1335:[C13H17]+;174.1391:[C13H17]+H+;175.1121:[C12H14O]+H+;175.1487:[C13H18]+H+;177.1282:[C12H14O+2H]+H+;193.1595:[C13H18O+2H]+H+;199.1477:[C15H19]+;200.1528:[C15H19]+H+;201.1633:[C15H19+H]+H+;217.1594:[C15H20O]+H+ UHFFFAOYSA VNECIGJTOXTUTM 553.3430163344566 59.0481_32.0;79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0697_93.2;106.0406_27.3;107.0859_233.1;111.0827_32.6;117.0696_86.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;131.0851_93.2;133.1007_126.5;136.1213_32.0;144.0913_39.3;145.1008_36.6;147.1185_44.0;158.107_39.3;159.1169_999.0;160.1199_159.8;161.0953_32.6;171.1167_42.0;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 38 63 722 722_CNP0298143 0.879441792941059 0.7543833322840583 InChI=1S/C15H22O2/c1-10-5-4-6-13-8-7-12(9-15(10,13)3)11(2)14(16)17/h6,10,12H,2,4-5,7-9H2,1,3H3,(H,16,17) 1144.0;1044.0;1244.0;1144.0;1044.0;1056.0;1144.0;1044.0;1244.0;1256.0;796.0;1256.0;1508.0;1244.0;796.0;696.0;1144.0;1044.0;696.0;1244.0;1144.0;796.0;1244.0;1144.0;1044.0;1056.0;896.0;696.0;696.0;1056.0;696.0;1256.0;1639.0;1103.0;1103.0;1203.0;360.0 2 79.055:[C][C][C]([C])[C]=[C];81.0702:[C][C][C]=[C][C][C];91.0546:[C]1[C][C]=[C][C]([C])[C]1;92.0576:[C]1[C][C]=[C][C]([C])[C]1;93.0707:[C]1[C][C]=[C][C]([C])[C]1;95.0492:C(=[C])([C]([C])[C])[C]=O;95.0865:[C]1[C][C]=[C][C]([C])[C]1;97.1022:[C]([C])[C]([C])[C]([C])[C];105.0697:[C]1[C][C]=[C]C([C])([C])[C]1;106.0406:[C][C][C]([C])C(=[C])[C]=O;107.0859:[C]1[C][C]=[C][C]([C])[C]1[C];111.0827:[C][C][C]([C])C(=[C])[C]=O;117.0696:[C]1[C][C]([C][C]([C])[C]1)[C]=[C];119.0852:[C]1[C][C]=C([C][C])[C]([C])[C]1;121.1013:[C]1[C][C]=C([C])[C]([C])[C]1[C];123.1178:[C]1[C][C]=C([C])[C]([C])[C]1[C];131.0851:[C]1[C][C]([C][C]([C])C1=[C])[C]=[C];133.1007:[C]1[C][C]([C][C]([C])C1=[C])[C]=[C];136.1213:[C]1[C][C]=C([C])C([C])([C])[C]1[C];144.0913:[C]([C])=C1[C][C][C]([C][C]1[C])[C]=[C];145.1008:[C]([C])=C1[C][C][C]([C][C]1[C])[C]=[C];147.1185:[C]1[C][C]=C2[C][C][C][C]C2([C])[C]1;158.107:[C]1[C][C]([C]C([C])([C][C])C1=[C])[C]=[C];159.1169:[C]1[C][C]([C]C([C])([C][C])C1=[C])[C]=[C];160.1199:[C]1[C][C]([C]C([C])([C][C])C1=[C])[C]=[C];161.0953:[C]1[C][C]([C][C]([C])C1=[C])C(=[C])[C]=O;171.1167:[C]1[C][C]=C2[C][C][C]([C]C2([C])[C]1)[C]=[C];173.1335:[C]1[C][C]=C2[C][C][C]([C]C2([C])[C]1)[C]=[C];174.1391:[C]1[C][C]=C2[C][C][C]([C]C2([C])[C]1)[C]=[C];175.1121:[C]([C])=C1[C][C][C]([C][C]1[C])C(=[C])[C]=O;175.1487:[C]1[C][C]=C2[C][C][C]([C][C]2[C]1[C])[C]=[C];177.1282:[C]([C])=C1[C][C][C]([C][C]1[C])C(=[C])[C]=O;193.1595:[C]1[C][C]([C]C([C])([C][C])C1=[C])C(=[C])[C][O];199.1477:[C]1[C][C]=C2[C][C][C]([C]C2([C])[C]1[C])C(=[C])[C];200.1528:[C]1[C][C]=C2[C][C][C]([C]C2([C])[C]1[C])C(=[C])[C];201.1633:[C]1[C][C]=C2[C][C][C]([C]C2([C])[C]1[C])C(=[C])[C];217.1594:[C]1[C][C]=C2[C][C][C]([C]C2([C])[C]1[C])C(=[C])[C]=O 234.161979944 CNP0188742 C15H22O2 79.055:[C6H8-H]+;81.0702:[C6H9]+;91.0546:[C7H9-2H]+;92.0576:[C7H9-H]+;93.0707:[C7H9]+;95.0492:[C6H6O]+H+;95.0865:[C7H9+H]+H+;97.1022:[C7H13]+;105.0697:[C8H11-2H]+;106.0406:[C7H8O-2H]+;107.0859:[C8H12-H]+;111.0827:[C7H8O+2H]+H+;117.0696:[C9H11-2H]+;119.0852:[C9H13-2H]+;121.1013:[C9H14-H]+;123.1178:[C9H14]+H+;131.0851:[C10H12-H]+;133.1007:[C10H12]+H+;136.1213:[C10H16]+;144.0913:[C11H14-2H]+;145.1008:[C11H14-H]+;147.1185:[C11H16-H]+;158.107:[C12H16-2H]+;159.1169:[C12H16-H]+;160.1199:[C12H16]+;161.0953:[C11H12O]+H+;171.1167:[C13H17-2H]+;173.1335:[C13H17]+;174.1391:[C13H17]+H+;175.1121:[C12H14O]+H+;175.1487:[C13H18]+H+;177.1282:[C12H14O+2H]+H+;193.1595:[C13H18O+2H]+H+;199.1477:[C15H19]+;200.1528:[C15H19]+H+;201.1633:[C15H19+H]+H+;217.1594:[C15H20O]+H+ UHFFFAOYSA IOHUKXKGHJOVIW 553.004480787433 79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0697_93.2;106.0406_27.3;107.0859_233.1;111.0827_32.6;117.0696_86.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;131.0851_93.2;133.1007_126.5;136.1213_32.0;144.0913_39.3;145.1008_36.6;147.1185_44.0;158.107_39.3;159.1169_999.0;160.1199_159.8;161.0953_32.6;171.1167_42.0;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 37 63 722 722_CNP0188742 0.8788673340129152 0.7520756012178077 InChI=1S/C15H22O2/c1-9-3-5-11-10(7-16)4-6-12-14(13(9)11)15(12,2)8-17/h7,9,12-14,17H,3-6,8H2,1-2H3 1044.0;696.0;1144.0;960.0;1244.0;1144.0;1044.0;1044.0;1056.0;1256.0;1244.0;1244.0;1144.0;1044.0;796.0;1244.0;1044.0;1144.0;1308.0;1508.0;1308.0;796.0;1508.0;696.0;1244.0;1044.0;1639.0;1508.0;1408.0;1044.0;896.0;696.0;696.0;796.0;796.0;696.0;896.0;1203.0;1103.0;1103.0;360.0 2 43.0179:[C][C][O];59.0481:[C]([C])[C][O];79.055:[C]([C])[C]1[C][C]1[C];81.0702:[C]1[C][C]([C])[C][C]1;91.0546:[C]1[C][C]([C])[C]C1=[C];92.0576:[C]1[C][C]([C])[C]C1=[C];93.0707:[C]1[C][C]([C])[C]C1=[C];95.0492:[C]([C])[C]=C([C])[C]=O;95.0865:[C]([C])[C]1[C]C1([C])[C];97.1022:[C]([C])[C]1[C]C1([C])[C];105.0445:[C]1[C][C][C]C1=[C][C]=O;105.0697:[C]1[C][C]([C])[C]C1=[C][C];106.0406:[C]1[C][C][C]C1=[C][C]=O;107.0859:[C]1[C][C]([C])[C]C1=[C][C];111.0827:[C]([C])[C]1[C]C1([C])[C][O];119.0852:[C]1[C][C]([C])[C]C1=[C][C][C];121.1013:[C]1[C][C]([C])[C]C1=[C][C][C];123.1178:[C]1[C][C]([C])[C]C1=[C][C][C];125.0952:[C]([C][C])[C]1[C]C1([C])[C][O];131.0851:[C]1[C][C]([C])[C]([C]1)[C]2[C][C]2[C];133.1007:[C]1[C][C]([C])[C]([C]1)[C]2[C][C]2[C];135.08:[C]1[C][C]([C])[C]C1=C([C])[C]=O;136.1213:[C]1[C][C]([C])[C]([C]1)[C]2[C][C]2[C];137.0939:[C]1[C][C]([C])[C]C1=C([C])[C]=O;145.1008:[C]1[C][C]([C])[C]2C1=[C][C][C][C][C]2;147.1185:[C]1[C][C]([C])[C]2C1=[C][C][C][C][C]2;158.107:[C]1[C][C]([C])[C]2C1=C([C][C][C][C]2)[C];159.1169:[C]1[C][C]([C])[C]([C]1)[C]2[C]([C][C])[C]2[C];160.1199:[C]1[C][C]([C])[C]([C]1)[C]2[C]([C][C])[C]2[C];161.0953:[C]1[C][C][C]2C1=C([C][C][C][C]2)[C]=O;171.1167:[C]1[C][C]([C])[C]2C1=[C][C][C][C]3[C]2[C]3[C];173.1335:[C]1[C][C]([C])[C]2C1=[C][C][C][C]3[C]2[C]3[C];174.1391:[C]1[C][C]([C])[C]2C1=[C][C][C][C]3[C]2[C]3[C];175.1121:[C]1[C][C]([C])[C]2C1=C([C][C][C][C]2)[C]=O;175.1487:[C]1[C][C]([C])[C]2C1=[C][C][C][C]3[C]2[C]3[C];177.1282:[C]1[C][C]([C])[C]2C1=C([C][C][C][C]2)[C]=O;193.1595:[C]1[C][C][C]2C1=[C][C][C][C]3[C]2C3([C])[C][O];199.1477:[C]1[C][C]([C])[C]2C1=C([C][C][C]3[C]2C3([C])[C])[C];200.1528:[C]1[C][C]([C])[C]2C1=C([C][C][C]3[C]2C3([C])[C])[C];201.1633:[C]1[C][C]([C])[C]2C1=C([C][C][C]3[C]2C3([C])[C])[C];217.1594:[C]1[C][C]([C])[C]2C1=C([C][C][C]3[C]2C3([C])[C])[C]=O 234.161979944 CNP0278288 C15H22O2 43.0179:[C2H3O]+;59.0481:[C3H6O]+H+;79.055:[C6H8-H]+;81.0702:[C6H9]+;91.0546:[C7H9-2H]+;92.0576:[C7H9-H]+;93.0707:[C7H9]+;95.0492:[C6H7O]+;95.0865:[C7H10]+H+;97.1022:[C7H10+2H]+H+;105.0445:[C7H7O-2H]+;105.0697:[C8H11-2H]+;106.0406:[C7H7O-H]+;107.0859:[C8H11]+;111.0827:[C7H12O-H]+;119.0852:[C9H13-2H]+;121.1013:[C9H13]+;123.1178:[C9H13+H]+H+;125.0952:[C8H12O]+H+;131.0851:[C10H13-2H]+;133.1007:[C10H13]+;135.08:[C9H12O-H]+;136.1213:[C10H13+2H]+H+;137.0939:[C9H12O]+H+;145.1008:[C11H15-2H]+;147.1185:[C11H15]+;158.107:[C12H16-2H]+;159.1169:[C12H17-2H]+;160.1199:[C12H17-H]+;161.0953:[C11H13O]+;171.1167:[C13H17-2H]+;173.1335:[C13H17]+;174.1391:[C13H17]+H+;175.1121:[C12H16O-H]+;175.1487:[C13H17+H]+H+;177.1282:[C12H16O]+H+;193.1595:[C13H18O+2H]+H+;199.1477:[C15H20-H]+;200.1528:[C15H20]+;201.1633:[C15H20]+H+;217.1594:[C15H20O]+H+ UHFFFAOYSA BRFIUUVWEPSSOT 551.3127869688209 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0445_28.6;105.0697_93.2;106.0406_27.3;107.0859_233.1;111.0827_32.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;131.0851_93.2;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;145.1008_36.6;147.1185_44.0;158.107_39.3;159.1169_999.0;160.1199_159.8;161.0953_32.6;171.1167_42.0;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 41 63 722 722_CNP0278288 0.8784389355819137 0.7516054500915338 InChI=1S/C15H22O2/c1-10(9-16)13-4-5-15(8-13)11(2)6-14(17)7-12(15)3/h6,12-13,16H,1,4-5,7-9H2,2-3H3 696.0;448.0;1156.0;1044.0;1244.0;1144.0;1044.0;1044.0;1044.0;1144.0;1244.0;1156.0;1144.0;1044.0;696.0;1244.0;1044.0;1144.0;696.0;1244.0;1044.0;796.0;1044.0;696.0;1256.0;1156.0;1056.0;1244.0;1144.0;796.0;1156.0;1056.0;1044.0;1044.0;348.0;696.0;1303.0;1203.0;1103.0;360.0 2 43.0179:[C]([C])=O;59.0481:[C](=[C])[C][O];79.055:C(=[C])([C])[C]([C])[C];81.0702:[C][C][C]([C])[C]=[C];91.0546:[C]1[C][C]([C][C]1)[C]=[C];92.0576:[C]1[C][C]([C][C]1)[C]=[C];93.0707:[C]1[C][C]([C][C]1)[C]=[C];95.0492:[C]=[C]C([C][C][C])=O;95.0865:[C]1[C][C][C][C]1[C][C];97.1022:[C]1[C][C][C][C]1[C][C];105.0445:[C]1=[C]C([C][C]([C])[C]1)=O;105.0697:[C]1[C][C]([C][C]1)C(=[C])[C];106.0406:[C]1=[C]C([C][C]([C])[C]1)=O;107.0859:[C]1[C][C][C][C]1C([C])=[C];111.0827:[C]([C])=[C]C([C][C][C])=O;119.0852:[C]1[C][C]([C][C]1[C][C])[C]=[C];121.1013:[C]1[C][C]([C][C]1[C][C])[C]=[C];123.1178:[C]1[C][C]([C][C]1[C][C])[C]=[C];125.0952:[C]1[C][C]([C][C]1)C(=[C])[C][O];131.0851:[C]1[C][C]([C][C]1C([C])=[C])[C]=[C];133.1007:[C]1[C][C]([C][C]1C([C])=[C])[C]=[C];135.08:C1([C])=[C]C([C][C]([C])[C]1[C])=O;136.1213:[C]1[C][C]([C][C]1[C]([C])[C])[C]=[C];137.0939:C1([C])=[C]C([C][C]([C])[C]1[C])=O;144.0913:[C]1[C][C]([C][C]1C([C])=[C])C(=[C])[C];145.1008:[C]1[C][C]([C][C]1C([C])=[C])C(=[C])[C];147.1185:[C]1[C][C]([C][C]1C([C])=[C])C(=[C])[C];159.1169:[C]1[C][C]([C]C1(C([C])=[C])[C][C])[C]=[C];160.1199:[C]1[C][C]([C]C1(C([C])=[C])[C][C])[C]=[C];161.0953:[C]1[C][C][C]C12[C]=[C]C([C][C]2[C])=O;173.1335:[C]1[C][C]([C]C1(C([C])=[C])[C][C])C(=[C])[C];174.1391:[C]1[C][C]([C]C1(C([C])=[C])[C][C])C(=[C])[C];175.1121:[C]1[C][C]([C][C]1C([C])=[C]C([C])=O)[C]=[C];175.1487:[C]1[C][C]([C]C1(C([C])=[C])[C]([C])[C])[C]=[C];177.1282:[C]1[C][C][C]C12C([C])=[C]C([C][C]2[C])=O;193.1595:[C]1[C][C]([C]C1(C([C])=[C])[C][C])C(=[C])[C][O];199.1477:[C]1[C][C]([C]C12C([C])=[C][C][C][C]2[C])C(=[C])[C];200.1528:[C]1[C][C]([C]C12C([C])=[C][C][C][C]2[C])C(=[C])[C];201.1633:[C]1[C][C]([C]C12C([C])=[C][C][C][C]2[C])C(=[C])[C];217.1594:[C]1[C][C]([C]C12C([C])=[C]C([C][C]2[C])=O)C(=[C])[C] 234.161979944 CNP0137232 C15H22O2 43.0179:[C2H2O]+H+;59.0481:[C3H5O+H]+H+;79.055:[C6H8-H]+;81.0702:[C6H9]+;91.0546:[C7H9-2H]+;92.0576:[C7H9-H]+;93.0707:[C7H9]+;95.0492:[C6H7O]+;95.0865:[C7H11]+;97.1022:[C7H11+H]+H+;105.0445:[C7H7O-2H]+;105.0697:[C8H10-H]+;106.0406:[C7H7O-H]+;107.0859:[C8H11]+;111.0827:[C7H10O]+H+;119.0852:[C9H13-2H]+;121.1013:[C9H13]+;123.1178:[C9H13+H]+H+;125.0952:[C8H12O]+H+;131.0851:[C10H13-2H]+;133.1007:[C10H13]+;135.08:[C9H12O-H]+;136.1213:[C10H15]+H+;137.0939:[C9H12O]+H+;144.0913:[C11H14-2H]+;145.1008:[C11H14-H]+;147.1185:[C11H14]+H+;159.1169:[C12H17-2H]+;160.1199:[C12H17-H]+;161.0953:[C11H14O-H]+;173.1335:[C13H18-H]+;174.1391:[C13H18]+;175.1121:[C12H15O]+;175.1487:[C13H19]+;177.1282:[C12H17O]+;193.1595:[C13H20O]+H+;199.1477:[C15H21-2H]+;200.1528:[C15H21-H]+;201.1633:[C15H21]+;217.1594:[C15H20O]+H+ UHFFFAOYSA NGHJSKWBHDRUJT 550.9681403305003 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0445_28.6;105.0697_93.2;106.0406_27.3;107.0859_233.1;111.0827_32.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;131.0851_93.2;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;144.0913_39.3;145.1008_36.6;147.1185_44.0;159.1169_999.0;160.1199_159.8;161.0953_32.6;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 40 63 722 722_CNP0137232 0.8781660712514836 0.7505982004623777 InChI=1S/C15H22O2/c1-9-5-4-6-10-7-8-11-12(14(9,10)2)15(11,3)13(16)17/h7,9,11-12H,4-6,8H2,1-3H3,(H,16,17) 1639.0;1308.0;1044.0;1492.0;1392.0;1392.0;1056.0;1308.0;1392.0;1520.0;1244.0;1420.0;1044.0;1803.0;1144.0;1044.0;796.0;696.0;1144.0;1044.0;696.0;1244.0;1144.0;1044.0;1244.0;1144.0;1044.0;1056.0;896.0;696.0;696.0;1056.0;796.0;1256.0;1639.0;1103.0;1103.0;1203.0;360.0 2 59.0481:[C]([C])[C][O];79.055:[C]([C])[C]1[C][C]1[C];81.0702:[C][C][C][C]=[C][C];91.0546:[C]1[C]=[C][C]([C])[C][C]1;92.0576:[C]1[C]=[C][C]([C])[C][C]1;93.0707:[C]1[C]=[C][C]([C])[C][C]1;95.0492:[C]1([C])[C]C1([C])[C]=O;95.0865:[C]1[C][C][C][C]([C])[C]1;97.1022:[C]([C])[C]([C])[C]([C])[C];105.0445:[C]([C])[C]1[C]C1([C])[C]=O;105.0697:[C]1[C][C]C(=[C])[C]([C])[C]1;106.0406:[C]([C])[C]1[C]C1([C])[C]=O;107.0859:[C]1[C][C]C(=[C])[C]([C])[C]1;111.0827:[C]([C])[C]1[C]C1([C])[C][O];117.0696:[C]1[C]=[C][C]([C])[C]2[C]1[C]2[C];119.0852:[C]1[C]=[C][C]([C])[C]2[C]1[C]2[C];121.1013:[C]1[C][C]C(=[C])[C]([C])[C]1[C];123.1178:[C]1[C][C]C(=[C])[C]([C])[C]1[C];131.0851:[C]1[C]=C([C])[C]([C])[C]2[C]1[C]2[C];133.1007:[C]1[C]=C([C])[C]([C])[C]2[C]1[C]2[C];136.1213:[C]1[C][C]C(=[C][C])[C]([C])[C]1[C];144.0913:[C]([C])C1=[C][C][C]2[C]([C]1[C])[C]2[C];145.1008:[C]([C])C1=[C][C][C]2[C]([C]1[C])[C]2[C];147.1185:[C]1[C][C]C2=[C][C][C][C]C2([C])[C]1;158.107:[C]1[C]=[C]C([C])([C]([C])[C])[C]2[C]1[C]2[C];159.1169:[C]1[C]=[C]C([C])([C]([C])[C])[C]2[C]1[C]2[C];160.1199:[C]1[C]=[C]C([C])([C]([C])[C])[C]2[C]1[C]2[C];161.0953:[C]1[C]=C([C])[C]([C])[C]2[C]1C2([C])[C]=O;171.1167:[C]1[C][C]C2=[C][C][C]3[C](C2([C])[C]1)[C]3[C];173.1335:[C]1[C][C]C2=[C][C][C]3[C](C2([C])[C]1)[C]3[C];174.1391:[C]1[C][C]C2=[C][C][C]3[C](C2([C])[C]1)[C]3[C];175.1121:[C]([C])C1=[C][C][C]2[C]([C]1[C])C2([C])[C]=O;175.1487:[C]1[C][C]C2=[C][C][C]3[C](C2([C])[C]1)[C]3[C];177.1282:[C]([C])C1=[C][C][C]2[C]([C]1[C])C2([C])[C]=O;193.1595:[C]1[C]=[C]C([C])([C]([C])[C])[C]2[C]1C2([C])[C][O];199.1477:[C]1[C][C]C2=[C][C][C]3[C](C2([C])[C]1[C])C3([C])[C];200.1528:[C]1[C][C]C2=[C][C][C]3[C](C2([C])[C]1[C])C3([C])[C];201.1633:[C]1[C][C]C2=[C][C][C]3[C](C2([C])[C]1[C])C3([C])[C];217.1594:[C]1[C][C]C2=[C][C][C]3[C](C2([C])[C]1[C])C3([C])[C]=O 234.161979944 CNP0333559 C15H22O2 59.0481:[C3H4O+2H]+H+;79.055:[C6H7]+;81.0702:[C6H9]+;91.0546:[C7H8-H]+;92.0576:[C7H8]+;93.0707:[C7H8]+H+;95.0492:[C6H6O]+H+;95.0865:[C7H10]+H+;97.1022:[C7H12]+H+;105.0445:[C7H7O-2H]+;105.0697:[C8H11-2H]+;106.0406:[C7H7O-H]+;107.0859:[C8H11]+;111.0827:[C7H9O+H]+H+;117.0696:[C9H10-H]+;119.0852:[C9H10]+H+;121.1013:[C9H14-H]+;123.1178:[C9H14]+H+;131.0851:[C10H12-H]+;133.1007:[C10H12]+H+;136.1213:[C10H16]+;144.0913:[C11H14-2H]+;145.1008:[C11H14-H]+;147.1185:[C11H15]+;158.107:[C12H16-2H]+;159.1169:[C12H16-H]+;160.1199:[C12H16]+;161.0953:[C11H12O]+H+;171.1167:[C13H17-2H]+;173.1335:[C13H17]+;174.1391:[C13H17]+H+;175.1121:[C12H14O]+H+;175.1487:[C13H17+H]+H+;177.1282:[C12H14O+2H]+H+;193.1595:[C13H18O+2H]+H+;199.1477:[C15H19]+;200.1528:[C15H19]+H+;201.1633:[C15H19+H]+H+;217.1594:[C15H20O]+H+ UHFFFAOYSA PRPOHLJKTWVIRD 550.2297709440661 59.0481_32.0;79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0445_28.6;105.0697_93.2;106.0406_27.3;107.0859_233.1;111.0827_32.6;117.0696_86.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;131.0851_93.2;133.1007_126.5;136.1213_32.0;144.0913_39.3;145.1008_36.6;147.1185_44.0;158.107_39.3;159.1169_999.0;160.1199_159.8;161.0953_32.6;171.1167_42.0;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 39 63 722 722_CNP0333559 0.8773291155496079 0.7504152955431391 InChI=1S/C15H22O2/c1-11-4-3-8-15(2)9-7-12(10-13(11)15)5-6-14(16)17/h5-6,12H,3-4,7-10H2,1-2H3,(H,16,17) 1172.0;1144.0;1044.0;1244.0;1144.0;1044.0;1056.0;1144.0;1044.0;1244.0;1256.0;796.0;1256.0;1508.0;1244.0;796.0;696.0;1508.0;1244.0;696.0;1244.0;1144.0;796.0;1244.0;1144.0;1044.0;1320.0;896.0;696.0;696.0;1056.0;696.0;1256.0;1639.0;1103.0;1103.0;1203.0;360.0 2 43.0179:[C]([C])=O;79.055:[C]=[C][C]([C][C])[C];81.0702:[C]([C])C([C])=[C][C];91.0546:[C]1[C][C][C]([C])[C]=[C]1;92.0576:[C]1[C][C][C]([C])[C]=[C]1;93.0707:[C]1[C][C][C]([C])[C]=[C]1;95.0492:[C](=[C][C]([C])[C])[C]=O;95.0865:[C]1[C][C][C]([C])[C]=[C]1;97.1022:[C][C][C][C]([C])[C][C];105.0697:[C]1[C][C][C]([C])C([C])=[C]1;106.0406:[C](=[C][C]([C][C])[C])[C]=O;107.0859:[C]1[C][C][C]([C])[C]=C1[C];111.0827:[C](=[C][C]([C][C])[C])[C]=O;117.0696:[C]=[C][C]1[C][C][C]([C])[C][C]1;119.0852:[C]1[C][C]C([C])([C][C])[C]=[C]1;121.1013:[C]1[C][C]C([C])([C])[C]=C1[C];123.1178:[C]1[C][C]C([C])([C])[C]=C1[C];131.0851:[C]=[C][C]1[C][C]C([C])([C])[C][C]1;133.1007:[C]1[C][C]C([C])([C][C])C([C])=[C]1;136.1213:[C]1[C][C]C([C])([C])C([C])=C1[C];144.0913:[C]=[C][C]1[C][C][C]([C])C([C]1)=[C][C];145.1008:[C]=[C][C]1[C][C][C]([C])C([C]1)=[C][C];147.1185:[C]1[C][C]C2([C])[C][C][C][C]C2=[C]1;158.107:[C]=[C][C]1[C][C][C]([C])C([C]1)=C([C])[C];159.1169:[C]=[C][C]1[C][C][C]([C])C([C]1)=C([C])[C];160.1199:[C]=[C][C]1[C][C][C]([C])C([C]1)=C([C])[C];161.0953:[C](=[C][C]1[C][C]C([C])([C])[C][C]1)[C]=O;171.1167:[C]1[C][C]C2([C])[C][C][C]([C]=[C])[C]C2=[C]1;173.1335:[C]1[C][C]C2([C])[C][C][C]([C]=[C])[C]C2=[C]1;174.1391:[C]1[C][C]C2([C])[C][C][C]([C]=[C])[C]C2=[C]1;175.1121:[C](=[C][C]1[C][C][C]([C])C([C]1)=[C][C])[C]=O;175.1487:[C]1[C][C][C]2[C][C][C]([C]=[C])[C]C2=C1[C];177.1282:[C](=[C][C]1[C][C][C]([C])C([C]1)=[C][C])[C]=O;193.1595:[C](=[C][C]1[C][C][C]([C])C([C]1)=C([C])[C])[C][O];199.1477:[C]1[C][C]C2([C])[C][C][C]([C]=[C][C])[C]C2=C1[C];200.1528:[C]1[C][C]C2([C])[C][C][C]([C]=[C][C])[C]C2=C1[C];201.1633:[C]1[C][C]C2([C])[C][C][C]([C]=[C][C])[C]C2=C1[C];217.1594:[C]1[C][C]C2([C])[C][C][C]([C]=[C][C]=O)[C]C2=C1[C] 234.161979944 CNP0317476 C15H22O2 43.0179:[C2O+2H]+H+;79.055:[C6H8-H]+;81.0702:[C6H9]+;91.0546:[C7H9-2H]+;92.0576:[C7H9-H]+;93.0707:[C7H9]+;95.0492:[C6H6O]+H+;95.0865:[C7H9+H]+H+;97.1022:[C7H13]+;105.0697:[C8H11-2H]+;106.0406:[C7H8O-2H]+;107.0859:[C8H12-H]+;111.0827:[C7H8O+2H]+H+;117.0696:[C9H11-2H]+;119.0852:[C9H13-2H]+;121.1013:[C9H14-H]+;123.1178:[C9H14]+H+;131.0851:[C10H13-2H]+;133.1007:[C10H15-2H]+;136.1213:[C10H16]+;144.0913:[C11H14-2H]+;145.1008:[C11H14-H]+;147.1185:[C11H16-H]+;158.107:[C12H16-2H]+;159.1169:[C12H16-H]+;160.1199:[C12H16]+;161.0953:[C11H13O]+;171.1167:[C13H17-2H]+;173.1335:[C13H17]+;174.1391:[C13H17]+H+;175.1121:[C12H14O]+H+;175.1487:[C13H18]+H+;177.1282:[C12H14O+2H]+H+;193.1595:[C13H18O+2H]+H+;199.1477:[C15H19]+;200.1528:[C15H19]+H+;201.1633:[C15H19+H]+H+;217.1594:[C15H20O]+H+ UHFFFAOYSA CFUISBDJXHZKJK 550.0956915767625 43.0179_37.3;79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0697_93.2;106.0406_27.3;107.0859_233.1;111.0827_32.6;117.0696_86.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;131.0851_93.2;133.1007_126.5;136.1213_32.0;144.0913_39.3;145.1008_36.6;147.1185_44.0;158.107_39.3;159.1169_999.0;160.1199_159.8;161.0953_32.6;171.1167_42.0;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 38 63 722 722_CNP0317476 0.877264349197232 0.7491394974142862 InChI=1S/C15H22O2/c1-10-5-4-7-15(3)8-6-12(9-13(10)15)11(2)14(16)17/h12H,2,4-9H2,1,3H3,(H,16,17) 1144.0;1044.0;1244.0;1144.0;1044.0;1056.0;1144.0;1044.0;1244.0;1256.0;796.0;1256.0;1508.0;1244.0;796.0;696.0;1508.0;1244.0;696.0;1244.0;1144.0;796.0;1244.0;1144.0;1044.0;1320.0;896.0;696.0;696.0;1056.0;696.0;1256.0;1639.0;1103.0;1103.0;1203.0;360.0 2 79.055:[C][C][C]([C])[C]=[C];81.0702:[C]([C])C([C])=[C][C];91.0546:[C]1[C][C][C]([C])[C]=[C]1;92.0576:[C]1[C][C][C]([C])[C]=[C]1;93.0707:[C]1[C][C][C]([C])[C]=[C]1;95.0492:C(=[C])([C]([C])[C])[C]=O;95.0865:[C]1[C][C][C]([C])[C]=[C]1;97.1022:[C][C][C][C]([C])[C][C];105.0697:[C]1[C][C][C]([C])C([C])=[C]1;106.0406:[C][C][C]([C])C(=[C])[C]=O;107.0859:[C]1[C][C][C]([C])[C]=C1[C];111.0827:[C][C][C]([C])C(=[C])[C]=O;117.0696:[C]1[C][C]([C][C][C]1[C])[C]=[C];119.0852:[C]1[C][C]C([C])([C][C])[C]=[C]1;121.1013:[C]1[C][C]C([C])([C])[C]=C1[C];123.1178:[C]1[C][C]C([C])([C])[C]=C1[C];131.0851:[C]1[C][C]([C][C]C1([C])[C])[C]=[C];133.1007:[C]1[C][C]C([C])([C][C])C([C])=[C]1;136.1213:[C]1[C][C]C([C])([C])C([C])=C1[C];144.0913:[C]1[C][C]([C]C(=[C][C])[C]1[C])[C]=[C];145.1008:[C]1[C][C]([C]C(=[C][C])[C]1[C])[C]=[C];147.1185:[C]1[C][C]C2([C])[C][C][C][C]C2=[C]1;158.107:[C]1[C][C]([C]C(=C([C])[C])[C]1[C])[C]=[C];159.1169:[C]1[C][C]([C]C(=C([C])[C])[C]1[C])[C]=[C];160.1199:[C]1[C][C]([C]C(=C([C])[C])[C]1[C])[C]=[C];161.0953:[C]1[C][C]([C][C]C1([C])[C])C(=[C])[C]=O;171.1167:[C]1[C][C]C2([C])[C][C][C]([C]C2=[C]1)[C]=[C];173.1335:[C]1[C][C]C2([C])[C][C][C]([C]C2=[C]1)[C]=[C];174.1391:[C]1[C][C]C2([C])[C][C][C]([C]C2=[C]1)[C]=[C];175.1121:[C]1[C][C]([C]C(=[C][C])[C]1[C])C(=[C])[C]=O;175.1487:[C]1[C][C][C]2[C][C][C]([C]C2=C1[C])[C]=[C];177.1282:[C]1[C][C]([C]C(=[C][C])[C]1[C])C(=[C])[C]=O;193.1595:[C]1[C][C]([C]C(=C([C])[C])[C]1[C])C(=[C])[C][O];199.1477:[C]1[C][C]C2([C])[C][C][C]([C]C2=C1[C])C(=[C])[C];200.1528:[C]1[C][C]C2([C])[C][C][C]([C]C2=C1[C])C(=[C])[C];201.1633:[C]1[C][C]C2([C])[C][C][C]([C]C2=C1[C])C(=[C])[C];217.1594:[C]1[C][C]C2([C])[C][C][C]([C]C2=C1[C])C(=[C])[C]=O 234.161979944 CNP0242481 C15H22O2 79.055:[C6H8-H]+;81.0702:[C6H9]+;91.0546:[C7H9-2H]+;92.0576:[C7H9-H]+;93.0707:[C7H9]+;95.0492:[C6H6O]+H+;95.0865:[C7H9+H]+H+;97.1022:[C7H13]+;105.0697:[C8H11-2H]+;106.0406:[C7H8O-2H]+;107.0859:[C8H12-H]+;111.0827:[C7H8O+2H]+H+;117.0696:[C9H11-2H]+;119.0852:[C9H13-2H]+;121.1013:[C9H14-H]+;123.1178:[C9H14]+H+;131.0851:[C10H13-2H]+;133.1007:[C10H15-2H]+;136.1213:[C10H16]+;144.0913:[C11H14-2H]+;145.1008:[C11H14-H]+;147.1185:[C11H16-H]+;158.107:[C12H16-2H]+;159.1169:[C12H16-H]+;160.1199:[C12H16]+;161.0953:[C11H13O]+;171.1167:[C13H17-2H]+;173.1335:[C13H17]+;174.1391:[C13H17]+H+;175.1121:[C12H14O]+H+;175.1487:[C13H18]+H+;177.1282:[C12H14O+2H]+H+;193.1595:[C13H18O+2H]+H+;199.1477:[C15H19]+;200.1528:[C15H19]+H+;201.1633:[C15H19+H]+H+;217.1594:[C15H20O]+H+ UHFFFAOYSA SGZOYHLQNUSAIL 549.1604613673413 79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0697_93.2;106.0406_27.3;107.0859_233.1;111.0827_32.6;117.0696_86.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;131.0851_93.2;133.1007_126.5;136.1213_32.0;144.0913_39.3;145.1008_36.6;147.1185_44.0;158.107_39.3;159.1169_999.0;160.1199_159.8;161.0953_32.6;171.1167_42.0;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 37 63 722 722_CNP0242481 0.87659535933822 0.7487659740572076 InChI=1S/C15H22O2/c1-10-6-7-12-9-13(10)15(12,3)8-4-5-11(2)14(16)17/h5,12-13H,1,4,6-9H2,2-3H3,(H,16,17) 1555.0;1244.0;1044.0;1244.0;1144.0;796.0;708.0;696.0;1144.0;796.0;696.0;796.0;348.0;448.0;1256.0;796.0;348.0;1160.0;960.0;1244.0;1144.0;1044.0;1156.0;896.0;696.0;696.0;1156.0;696.0;1056.0;1256.0;1103.0;1103.0;1203.0;360.0 2 59.0481:[C]([C])[C][O];79.055:[C]1[C][C]C1([C])[C];81.0702:[C]1[C][C]C1([C])[C];91.0546:[C](=[C])[C]1[C][C][C]1[C];92.0576:[C](=[C])[C]1[C][C][C]1[C];93.0707:[C]1[C]C(=[C])[C][C][C]1;95.0492:[C]([C][C])=C([C])[C]=O;95.0865:[C]1[C]C(=[C])[C][C][C]1;97.1022:[C]([C])C1([C])[C][C][C]1;105.0697:[C]1[C]C(=[C])[C]2[C][C]1[C]2;107.0859:[C]1[C]C(=[C])[C]2[C][C]1[C]2;119.0852:[C]1[C]C(=[C])[C]2[C][C]1[C]2[C];121.1013:[C]1[C]C(=[C])[C]2[C][C]1[C]2[C];123.1178:[C]1[C]C(=[C])[C]2[C][C]1[C]2[C];125.0952:[C]([C][C][C][C])=C([C])[C]=O;133.1007:[C]1[C]C(=[C])[C]2[C][C]1[C]2[C][C];136.1213:[C]1[C]C(=[C])[C]2[C][C]1C2([C])[C];145.1008:[C][C][C][C]1[C]2[C][C]C(=[C])[C]1[C]2;147.1185:[C][C][C][C]1[C]2[C][C]C(=[C])[C]1[C]2;158.107:[C]([C][C]C1([C])[C][C][C]1[C]=[C])=[C][C];159.1169:[C]([C][C]C1([C])[C][C][C]1[C]=[C])=[C][C];160.1199:[C]([C][C]C1([C])[C][C][C]1[C]=[C])=[C][C];161.0953:[C]([C][C]C1([C])[C][C][C]1)=C([C])[C]=O;171.1167:[C]([C][C]C1([C])[C]2[C][C]C(=[C])[C]1[C]2)=[C];173.1335:[C]([C][C]C1([C])[C]2[C][C]C(=[C])[C]1[C]2)=[C];174.1391:[C]([C][C]C1([C])[C]2[C][C]C(=[C])[C]1[C]2)=[C];175.1121:[C]([C][C]C1([C])[C]([C])[C][C]1)=C([C])[C]=O;175.1487:[C]([C][C][C]1[C]2[C][C]C(=[C])[C]1[C]2)=[C][C];177.1282:[C]([C][C]C1([C])[C]([C])[C][C]1)=C([C])[C]=O;193.1595:[C]([C][C]C1([C])[C]([C][C])[C][C]1)=C([C])[C]=O;199.1477:[C]([C][C]C1([C])[C]2[C][C]C(=[C])[C]1[C]2)=C([C])[C];200.1528:[C]([C][C]C1([C])[C]2[C][C]C(=[C])[C]1[C]2)=C([C])[C];201.1633:[C]([C][C]C1([C])[C]2[C][C]C(=[C])[C]1[C]2)=C([C])[C];217.1594:[C]([C][C]C1([C])[C]2[C][C]C(=[C])[C]1[C]2)=C([C])[C]=O 234.161979944 CNP0270855 C15H22O2 59.0481:[C3H4O+2H]+H+;79.055:[C6H9-2H]+;81.0702:[C6H9]+;91.0546:[C7H9-2H]+;92.0576:[C7H9-H]+;93.0707:[C7H10-H]+;95.0492:[C6H7O]+;95.0865:[C7H10]+H+;97.1022:[C7H11+H]+H+;105.0697:[C8H10-H]+;107.0859:[C8H10]+H+;119.0852:[C9H12-H]+;121.1013:[C9H13]+;123.1178:[C9H13+H]+H+;125.0952:[C8H10O+2H]+H+;133.1007:[C10H14-H]+;136.1213:[C10H15]+H+;145.1008:[C11H15-2H]+;147.1185:[C11H15]+;158.107:[C12H16-2H]+;159.1169:[C12H16-H]+;160.1199:[C12H16]+;161.0953:[C11H14O-H]+;171.1167:[C13H17-2H]+;173.1335:[C13H17]+;174.1391:[C13H17]+H+;175.1121:[C12H16O-H]+;175.1487:[C13H18]+H+;177.1282:[C12H16O]+H+;193.1595:[C13H18O+2H]+H+;199.1477:[C15H19]+;200.1528:[C15H19]+H+;201.1633:[C15H19+H]+H+;217.1594:[C15H20O]+H+ UHFFFAOYSA SAMAJCLBXKAWIT 548.8866481992828 59.0481_32.0;79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0697_93.2;107.0859_233.1;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;133.1007_126.5;136.1213_32.0;145.1008_36.6;147.1185_44.0;158.107_39.3;159.1169_999.0;160.1199_159.8;161.0953_32.6;171.1167_42.0;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 34 63 722 722_CNP0270855 0.8765174951630283 0.7441015472527197 InChI=1S/C15H22O2/c1-9(2)12-6-4-10(3)13-7-5-11(15(16)17)8-14(12)13/h8,10,12-14H,1,4-7H2,2-3H3,(H,16,17) 1520.0;1044.0;796.0;1856.0;1244.0;1044.0;1144.0;1156.0;1144.0;1056.0;1044.0;1639.0;1144.0;1044.0;1044.0;1144.0;1044.0;1056.0;696.0;1256.0;1244.0;896.0;696.0;1244.0;1144.0;1044.0;1056.0;896.0;696.0;696.0;708.0;796.0;808.0;1639.0;1103.0;1103.0;1203.0;360.0 2 43.0179:[C]([C])=O;79.055:[C]1[C][C]=[C][C][C]1;81.0702:[C]([C])[C]C(=[C])[C];92.0576:C(=[C])([C])[C]([C])[C][C];93.0707:[C]([C][C][C])[C][C]=[C];95.0865:[C]([C][C][C])[C][C]=[C];97.1022:[C]([C][C][C])[C][C]=[C];105.0445:[C]1[C]C(=[C][C][C]1)[C]=O;105.0697:[C]1[C][C]=[C][C][C]1[C][C];106.0406:[C]1[C]C(=[C][C][C]1)[C]=O;107.0859:[C]1[C][C]=[C][C][C]1[C][C];111.0827:[C]1[C]C(=[C][C][C]1)[C][O];119.0852:[C]1[C][C]=[C][C][C]1[C]([C])[C];121.1013:[C]1[C][C]([C])[C][C][C]1[C]=[C];123.1178:[C]1[C][C]([C])[C]([C][C])[C][C]1;131.0851:[C]1[C][C]=[C][C]([C]C(=[C])[C])[C]1;133.1007:[C]1[C][C]=[C][C]([C]C(=[C])[C])[C]1;135.08:[C]1[C]C(=[C][C][C]1[C][C])[C]=O;136.1213:[C]1[C][C]([C])[C][C][C]1C(=[C])[C];137.0939:[C]1[C]C(=[C][C][C]1[C][C])[C]=O;144.0913:[C]1[C][C]=[C][C]([C]([C])C(=[C])[C])[C]1;145.1008:[C]1[C][C]([C])[C]2[C][C][C]=[C][C]2[C]1;147.1185:[C]1[C][C]([C])[C]2[C][C][C]=[C][C]2[C]1;158.107:[C]1[C][C]=[C][C]([C]C(=[C])[C])[C]1[C][C];159.1169:[C]1[C][C]=[C][C]([C]C(=[C])[C])[C]1[C][C];160.1199:[C]1[C][C]=[C][C]([C]C(=[C])[C])[C]1[C][C];161.0953:[C]1[C]C(=[C][C]([C]C(=[C])[C])[C]1)[C]=O;171.1167:[C]1[C][C]([C])[C]2[C][C][C]=[C][C]2[C]1[C]=[C];173.1335:[C]1[C][C]([C])[C]2[C][C][C]=[C][C]2[C]1[C]=[C];174.1391:[C]1[C][C]([C])[C]2[C][C][C]=[C][C]2[C]1[C]=[C];175.1121:[C]1[C][C]([C])[C]2[C][C]C(=[C][C]2[C]1)[C]=O;175.1487:[C]1[C][C]([C])[C]2[C][C][C]=[C][C]2[C]1[C]=[C];177.1282:[C]1[C][C]([C])[C]2[C][C]C(=[C][C]2[C]1)[C]=O;193.1595:[C]1[C]C(=[C][C]([C]C(=[C])[C])[C]1[C][C])[C][O];199.1477:[C]1[C][C]([C])[C]2[C][C]C(=[C][C]2[C]1C(=[C])[C])[C];200.1528:[C]1[C][C]([C])[C]2[C][C]C(=[C][C]2[C]1C(=[C])[C])[C];201.1633:[C]1[C][C]([C])[C]2[C][C]C(=[C][C]2[C]1C(=[C])[C])[C];217.1594:[C]1[C][C]([C])[C]2[C][C]C(=[C][C]2[C]1C(=[C])[C])[C]=O 234.161979944 CNP0199356 C15H22O2 43.0179:[C2O+2H]+H+;79.055:[C6H6]+H+;81.0702:[C6H10-H]+;92.0576:[C7H10-2H]+;93.0707:[C7H11-2H]+;95.0865:[C7H11]+;97.1022:[C7H11+H]+H+;105.0445:[C7H6O-H]+;105.0697:[C8H10-H]+;106.0406:[C7H6O]+;107.0859:[C8H10]+H+;111.0827:[C7H8O+2H]+H+;119.0852:[C9H12-H]+;121.1013:[C9H13]+;123.1178:[C9H15]+;131.0851:[C10H12-H]+;133.1007:[C10H12]+H+;135.08:[C9H10O]+H+;136.1213:[C10H16]+;137.0939:[C9H10O+2H]+H+;144.0913:[C11H14-2H]+;145.1008:[C11H15-2H]+;147.1185:[C11H15]+;158.107:[C12H16-2H]+;159.1169:[C12H16-H]+;160.1199:[C12H16]+;161.0953:[C11H12O]+H+;171.1167:[C13H17-2H]+;173.1335:[C13H17]+;174.1391:[C13H17]+H+;175.1121:[C12H15O]+;175.1487:[C13H17+H]+H+;177.1282:[C12H15O+H]+H+;193.1595:[C13H18O+2H]+H+;199.1477:[C15H19]+;200.1528:[C15H19]+H+;201.1633:[C15H19+H]+H+;217.1594:[C15H20O]+H+ UHFFFAOYSA JYYWWQXMXXNJSB 545.467366763972 43.0179_37.3;79.055_58.6;81.0702_35.3;92.0576_36.0;93.0707_48.0;95.0865_86.6;97.1022_46.6;105.0445_28.6;105.0697_93.2;106.0406_27.3;107.0859_233.1;111.0827_32.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;131.0851_93.2;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;144.0913_39.3;145.1008_36.6;147.1185_44.0;158.107_39.3;159.1169_999.0;160.1199_159.8;161.0953_32.6;171.1167_42.0;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 38 63 722 722_CNP0199356 0.874417115098852 0.74372382862925 InChI=1S/C15H22O2/c1-11(9-16)12-5-7-15(2)6-3-4-13(10-17)14(15)8-12/h10,12,16H,1,3-9H2,2H3 960.0;448.0;1156.0;1044.0;1244.0;1144.0;1044.0;1044.0;1056.0;1256.0;1244.0;1244.0;1144.0;1044.0;796.0;1244.0;1044.0;1144.0;1392.0;1508.0;1244.0;796.0;1044.0;696.0;1508.0;796.0;1291.0;1191.0;796.0;796.0;696.0;1044.0;696.0;348.0;896.0;1303.0;1203.0;1103.0;360.0 2 43.0179:[C][C][O];59.0481:[C](=[C])[C][O];79.055:C(=[C])([C])[C]([C])[C];81.0702:[C][C][C]([C])[C]=[C];91.0546:[C]1[C][C][C]([C])[C]=[C]1;92.0576:[C]1[C][C][C]([C])[C]=[C]1;93.0707:[C]1[C][C][C]([C])[C]=[C]1;95.0492:[C]([C])C([C]=O)=[C][C];95.0865:[C][C][C]([C])C(=[C])[C];97.1022:[C][C][C]([C])C(=[C])[C];105.0445:[C]1[C][C][C][C]=C1[C]=O;105.0697:[C]1[C][C]C([C])([C])[C]=[C]1;106.0406:[C]1[C][C][C][C]=C1[C]=O;107.0859:[C]1[C][C]C([C])([C])[C]=[C]1;111.0827:[C][C][C]([C])C(=[C])[C][O];119.0852:[C]1[C][C]C([C])([C])C([C])=[C]1;121.1013:[C]1[C][C]C([C])([C])C([C])=[C]1;123.1178:[C]1[C][C]C([C])([C])C([C])=[C]1;125.0952:[C]([C][C]C(=[C])[C][O])[C][C];131.0851:[C]1[C][C]([C][C]C1([C])[C])[C]=[C];133.1007:[C]1[C][C]C([C])([C][C])C([C])=[C]1;135.08:[C]1[C][C]C([C])([C])[C]=C1[C]=O;136.1213:[C]1[C][C]C([C])([C][C])C([C])=[C]1;137.0939:[C]1[C][C]C([C])([C])[C]=C1[C]=O;145.1008:[C]([C])C1([C])[C][C][C]([C][C]1)[C]=[C];147.1185:[C]1[C][C]C2([C])[C][C][C][C]C2=[C]1;159.1169:[C]1[C][C]C2([C])[C][C][C][C]C2=C1[C];160.1199:[C]1[C][C]C2([C])[C][C][C][C]C2=C1[C];161.0953:[C]1[C][C][C]2[C][C][C][C]C2=C1[C]=O;173.1335:[C]1[C][C]C2([C])[C][C][C]([C]C2=[C]1)[C]=[C];174.1391:[C]1[C][C]C2([C])[C][C][C]([C]C2=[C]1)[C]=[C];175.1121:[C]1[C][C][C]([C])C([C][C][C]=[C])=C1[C]=O;175.1487:[C]1[C][C]C2([C])[C][C][C]([C]C2=[C]1)[C]=[C];177.1282:[C]1[C][C]C2([C])[C][C][C][C]C2=C1[C]=O;193.1595:[C]1[C][C][C]2[C][C][C]([C]C2=[C]1)C(=[C])[C][O];199.1477:[C]1[C][C]C2([C])[C][C][C]([C]C2=C1[C])C(=[C])[C];200.1528:[C]1[C][C]C2([C])[C][C][C]([C]C2=C1[C])C(=[C])[C];201.1633:[C]1[C][C]C2([C])[C][C][C]([C]C2=C1[C])C(=[C])[C];217.1594:[C]1[C][C]C2([C])[C][C][C]([C]C2=C1[C]=O)C(=[C])[C] 234.161979944 CNP0173400 C15H22O2 43.0179:[C2H3O]+;59.0481:[C3H5O+H]+H+;79.055:[C6H8-H]+;81.0702:[C6H9]+;91.0546:[C7H9-2H]+;92.0576:[C7H9-H]+;93.0707:[C7H9]+;95.0492:[C6H7O]+;95.0865:[C7H10]+H+;97.1022:[C7H10+2H]+H+;105.0445:[C7H7O-2H]+;105.0697:[C8H11-2H]+;106.0406:[C7H7O-H]+;107.0859:[C8H11]+;111.0827:[C7H12O-H]+;119.0852:[C9H13-2H]+;121.1013:[C9H13]+;123.1178:[C9H13+H]+H+;125.0952:[C8H13O]+;131.0851:[C10H13-2H]+;133.1007:[C10H15-2H]+;135.08:[C9H12O-H]+;136.1213:[C10H15]+H+;137.0939:[C9H12O]+H+;145.1008:[C11H15-2H]+;147.1185:[C11H16-H]+;159.1169:[C12H17-2H]+;160.1199:[C12H17-H]+;161.0953:[C11H14O-H]+;173.1335:[C13H18-H]+;174.1391:[C13H18]+;175.1121:[C12H15O]+;175.1487:[C13H18]+H+;177.1282:[C12H17O]+;193.1595:[C13H18O+2H]+H+;199.1477:[C15H21-2H]+;200.1528:[C15H21-H]+;201.1633:[C15H21]+;217.1594:[C15H20O]+H+ UHFFFAOYSA MPIQRISIOKLHTG 545.1904782348695 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0445_28.6;105.0697_93.2;106.0406_27.3;107.0859_233.1;111.0827_32.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;131.0851_93.2;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;145.1008_36.6;147.1185_44.0;159.1169_999.0;160.1199_159.8;161.0953_32.6;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 39 63 722 722_CNP0173400 0.8742455525215251 0.7433465730078469 InChI=1S/C15H22O2/c1-10(2)14(16)8-6-11(3)13-7-5-12(4)15(17)9-13/h5,13-14,16H,1,3,6-9H2,2,4H3 696.0;696.0;908.0;708.0;1244.0;1144.0;1044.0;696.0;1044.0;1144.0;908.0;1508.0;708.0;448.0;1291.0;1091.0;1044.0;1144.0;348.0;1291.0;1091.0;348.0;1044.0;448.0;1291.0;1091.0;1520.0;1420.0;1156.0;1156.0;1056.0;708.0;1056.0;908.0;696.0;1303.0;1203.0;1103.0;360.0 2 43.0179:[C]([C])=O;59.0481:[C]([C])[C][O];79.055:[C]([C])[C]C(=[C])[C];81.0702:[C]([C])[C]C(=[C])[C];91.0546:[C]([C]=[C][C])[C][C]=[C];92.0576:[C]([C]=[C][C])[C][C]=[C];93.0707:[C]([C]=[C][C])[C][C]=[C];95.0492:[C]1[C]=[C]C([C][C]1)=O;95.0865:[C][C]C(=[C])[C]([C])[C];97.1022:[C][C]C(=[C])[C]([C])[C];105.0697:[C]([C][C]=[C])[C]C(=[C])[C];106.0406:[C](=[C])[C][C]C([C][C])=O;107.0859:[C]([C][C]=[C])[C]C(=[C])[C];111.0827:[C]1[C]=C([C])C([C][C]1)=O;117.0696:[C]1[C]=C([C])[C][C][C]1[C]=[C];119.0852:[C]1[C]=C([C])[C][C][C]1[C]=[C];121.1013:[C]([C]=[C][C])[C]([C])C(=[C])[C];123.1178:[C]([C]=[C][C])[C]([C])C(=[C])[C];125.0952:[C]([C][C]=[C])[C](C(=[C])[C])[O];131.0851:[C]1[C]=C([C])[C][C][C]1C(=[C])[C];133.1007:[C]1[C]=C([C])[C][C][C]1C(=[C])[C];135.08:[C]1[C]=C([C])C([C][C]1[C]=[C])=O;136.1213:[C]([C]=[C][C])[C]([C])C(=[C])[C][C];137.0939:[C]1[C]=C([C])C([C][C]1[C]=[C])=O;145.1008:[C]1[C]=C([C])[C][C][C]1C(=[C])[C][C];147.1185:[C]1[C]=C([C])[C][C][C]1C(=[C])[C][C];159.1169:[C]([C])[C]([C])C(=[C])[C][C][C]C(=[C])[C];160.1199:[C]([C])[C]([C])C(=[C])[C][C][C]C(=[C])[C];161.0953:[C]([C]C(=[C])[C][C][C]=O)[C]C(=[C])[C];173.1335:[C]([C]=[C][C])[C]C(=[C])[C][C][C]C(=[C])[C];174.1391:[C]([C]=[C][C])[C]C(=[C])[C][C][C]C(=[C])[C];175.1121:[C]1[C]=C([C])C([C][C]1C(=[C])[C][C][C])=O;175.1487:[C]([C]=[C][C])[C]C(=[C])[C][C][C]C(=[C])[C];177.1282:[C]1[C]=C([C])C([C][C]1C(=[C])[C][C][C])=O;193.1595:[C]([C]=[C][C])[C]C(=[C])[C][C][C](C(=[C])[C])[O];199.1477:[C]1[C]=C([C])[C][C][C]1C(=[C])[C][C][C]C(=[C])[C];200.1528:[C]1[C]=C([C])[C][C][C]1C(=[C])[C][C][C]C(=[C])[C];201.1633:[C]1[C]=C([C])[C][C][C]1C(=[C])[C][C][C]C(=[C])[C];217.1594:[C]1[C]=C([C])C([C][C]1C(=[C])[C][C][C]C(=[C])[C])=O 234.161979944 CNP0351673 C15H22O2 43.0179:[C2H2O]+H+;59.0481:[C3H6O]+H+;79.055:[C6H9-2H]+;81.0702:[C6H9]+;91.0546:[C7H9-2H]+;92.0576:[C7H9-H]+;93.0707:[C7H9]+;95.0492:[C6H6O]+H+;95.0865:[C7H11]+;97.1022:[C7H11+H]+H+;105.0697:[C8H11-2H]+;106.0406:[C7H8O-2H]+;107.0859:[C8H11]+;111.0827:[C7H9O+H]+H+;117.0696:[C9H11-2H]+;119.0852:[C9H11]+;121.1013:[C9H13]+;123.1178:[C9H13+H]+H+;125.0952:[C8H13O]+;131.0851:[C10H13-2H]+;133.1007:[C10H13]+;135.08:[C9H11O]+;136.1213:[C10H15]+H+;137.0939:[C9H11O+H]+H+;145.1008:[C11H15-2H]+;147.1185:[C11H15]+;159.1169:[C12H17-2H]+;160.1199:[C12H17-H]+;161.0953:[C11H14O-H]+;173.1335:[C13H18-H]+;174.1391:[C13H18]+;175.1121:[C12H14O]+H+;175.1487:[C13H18]+H+;177.1282:[C12H14O+2H]+H+;193.1595:[C13H20O]+H+;199.1477:[C15H21-2H]+;200.1528:[C15H21-H]+;201.1633:[C15H21]+;217.1594:[C15H20O]+H+ UHFFFAOYSA SXAYUEJYPDHZBO 544.9139291117513 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0697_93.2;106.0406_27.3;107.0859_233.1;111.0827_32.6;117.0696_86.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;131.0851_93.2;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;145.1008_36.6;147.1185_44.0;159.1169_999.0;160.1199_159.8;161.0953_32.6;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 39 63 722 722_CNP0351673 0.8740667216684903 0.742561285891236 InChI=1S/C15H22O2/c1-10(14(16)17)5-4-8-15(3)11(2)12-6-7-13(15)9-12/h4-5,10,12-13H,2,6-9H2,1,3H3,(H,16,17) 1191.0;1408.0;1044.0;1244.0;1144.0;796.0;708.0;696.0;1144.0;796.0;696.0;796.0;348.0;448.0;1256.0;1160.0;960.0;348.0;896.0;796.0;696.0;1244.0;1144.0;448.0;896.0;696.0;696.0;696.0;1256.0;1103.0;1103.0;1203.0;360.0 2 59.0481:[C]([C])[C][O];79.055:[C]([C])[C]([C])[C]=[C];81.0702:[C][C][C]([C])[C]=[C];91.0546:[C]=[C][C][C]([C])[C]=[C];92.0576:[C]=[C][C][C]([C])[C]=[C];93.0707:[C]1[C][C]([C][C]1)[C]=[C];95.0492:[C](=[C][C])[C]([C])[C]=O;95.0865:[C]1[C][C]([C][C]1)[C]=[C];97.1022:[C](=[C][C][C][C])[C][C];105.0697:[C]1[C][C]2[C][C]1[C]C2=[C];107.0859:[C]1[C][C]2[C][C]1[C]C2=[C];119.0852:[C]1[C][C]2[C][C]1[C]([C])C2=[C];121.1013:[C]1[C][C]2[C][C]1[C]([C])C2=[C];123.1178:[C]1[C][C]2[C][C]1[C]([C])C2=[C];125.0952:[C](=[C][C][C][C])[C]([C])[C]=O;131.0851:[C]1[C][C]2[C][C]1[C]([C][C])C2=[C];133.1007:[C]1[C][C]2[C][C]1[C]([C][C])C2=[C];136.1213:[C]1[C][C]2[C][C]1C([C])([C])C2=[C];144.0913:[C]=[C][C][C]1C(=[C])[C]2[C][C][C]1[C]2;145.1008:[C]=[C][C][C]1C(=[C])[C]2[C][C][C]1[C]2;147.1185:[C]=[C][C][C]1C(=[C])[C]2[C][C][C]1[C]2;158.107:[C](=[C][C]C1([C])C(=[C])[C][C][C]1)[C][C];159.1169:[C](=[C][C]C1([C])C(=[C])[C][C][C]1)[C][C];160.1199:[C]=[C][C]C1([C])C(=[C])[C]2[C][C][C]1[C]2;171.1167:[C](=[C][C]C1([C])C(=[C])[C]2[C][C][C]1[C]2)[C];173.1335:[C](=[C][C]C1([C])C(=[C])[C]2[C][C][C]1[C]2)[C];174.1391:[C](=[C][C]C1([C])C(=[C])[C]2[C][C][C]1[C]2)[C];175.1487:[C](=[C][C][C]1C(=[C])[C]2[C][C][C]1[C]2)[C][C];193.1595:[C](=[C][C][C]([C])[C]1[C][C][C][C]1)[C]([C])[C]=O;199.1477:[C](=[C][C]C1([C])C(=[C])[C]2[C][C][C]1[C]2)[C]([C])[C];200.1528:[C](=[C][C]C1([C])C(=[C])[C]2[C][C][C]1[C]2)[C]([C])[C];201.1633:[C](=[C][C]C1([C])C(=[C])[C]2[C][C][C]1[C]2)[C]([C])[C];217.1594:[C](=[C][C]C1([C])C(=[C])[C]2[C][C][C]1[C]2)[C]([C])[C]=O 234.161979944 CNP0215648 C15H22O2 59.0481:[C3H5O+H]+H+;79.055:[C6H8-H]+;81.0702:[C6H9]+;91.0546:[C7H9-2H]+;92.0576:[C7H9-H]+;93.0707:[C7H10-H]+;95.0492:[C6H7O]+;95.0865:[C7H10]+H+;97.1022:[C7H11+H]+H+;105.0697:[C8H10-H]+;107.0859:[C8H10]+H+;119.0852:[C9H12-H]+;121.1013:[C9H13]+;123.1178:[C9H13+H]+H+;125.0952:[C8H10O+2H]+H+;131.0851:[C10H13-2H]+;133.1007:[C10H13]+;136.1213:[C10H15]+H+;144.0913:[C11H14-2H]+;145.1008:[C11H14-H]+;147.1185:[C11H14]+H+;158.107:[C12H16-2H]+;159.1169:[C12H16-H]+;160.1199:[C12H17-H]+;171.1167:[C13H17-2H]+;173.1335:[C13H17]+;174.1391:[C13H17]+H+;175.1487:[C13H18]+H+;193.1595:[C13H18O+2H]+H+;199.1477:[C15H19]+;200.1528:[C15H19]+H+;201.1633:[C15H19+H]+H+;217.1594:[C15H20O]+H+ UHFFFAOYSA IHMZZHKCEDANPL 544.3382704570516 59.0481_32.0;79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0697_93.2;107.0859_233.1;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;131.0851_93.2;133.1007_126.5;136.1213_32.0;144.0913_39.3;145.1008_36.6;147.1185_44.0;158.107_39.3;159.1169_999.0;160.1199_159.8;171.1167_42.0;173.1335_38.6;174.1391_57.9;175.1487_173.2;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 33 63 722 722_CNP0215648 0.8734281878124288 0.7410153998322432 InChI=1S/C15H22O2/c1-9-5-6-10-12-11(9)14(10,2)7-4-8-15(12,3)13(16)17/h5,10-12H,4,6-8H2,1-3H3,(H,16,17) 1639.0;1492.0;1392.0;1856.0;1492.0;1392.0;1156.0;1392.0;1392.0;1244.0;1044.0;1144.0;1244.0;796.0;696.0;1392.0;1244.0;796.0;796.0;1244.0;1144.0;796.0;1244.0;1144.0;1044.0;1156.0;896.0;696.0;696.0;1056.0;796.0;1056.0;1639.0;1103.0;1103.0;1203.0;360.0 2 59.0481:[C]([C])[C][O];79.055:[C]1([C])[C][C][C]1[C];81.0702:[C]1([C])[C][C][C]1[C];91.0546:[C]([C])[C]1[C][C][C]1[C];92.0576:C([C])(=[C])[C][C][C][C];93.0707:C([C])(=[C])[C][C][C][C];95.0492:[C][C][C][C]([C])[C]=O;95.0865:C([C])(=[C])[C][C]([C])[C];97.1022:[C]([C][C])[C]([C])[C][C];103.0562:[C]1[C]=[C][C]2[C][C]1[C]2[C];105.0697:[C]1[C]=[C][C]2[C][C]1[C]2[C];107.0859:[C]1[C]=[C][C]2[C][C]1[C]2[C];117.0696:[C]1[C]=[C][C]2[C][C]1C2([C])[C];119.0852:[C]1[C]=C([C])[C]2[C][C]1[C]2[C];121.1013:[C]1[C]=C([C])[C]2[C][C]1[C]2[C];123.1178:[C]([C][C])C1([C])[C]([C])[C][C]1;131.0851:[C]1[C]=[C][C]2[C][C]1C2([C])[C][C];133.1007:[C]1[C]=C([C])[C]2[C][C]1C2([C])[C];136.1213:[C]1[C]=C([C])[C]2[C][C]1C2([C])[C];144.0913:[C]1[C]=C([C])[C]2[C]([C]1[C]2[C])[C][C];145.1008:[C]1[C]=C([C])[C]2[C]([C]1[C]2[C])[C][C];147.1185:[C]1[C]=C([C])[C]2[C][C]1C2([C])[C][C];158.107:[C]1[C]=C([C])[C]2[C]([C]1C2([C])[C])[C][C];159.1169:[C]1[C]=C([C])[C]2[C]([C]1C2([C])[C])[C][C];160.1199:[C]1[C]=C([C])[C]2[C]([C]1C2([C])[C])[C][C];161.0953:[C]1[C][C]C([C])([C]2[C]C1([C])[C]2)[C]=O;171.1167:[C]1[C]=[C][C]2[C]3[C]1C2([C])[C][C][C][C]3[C];173.1335:[C]1[C]=[C][C]2[C]3[C]1C2([C])[C][C][C][C]3[C];174.1391:[C]1[C]=[C][C]2[C]3[C]1C2([C])[C][C][C][C]3[C];175.1121:[C]1[C]=C([C])[C]2[C]([C]1[C]2[C])[C]([C])[C]=O;175.1487:[C]1[C]=[C][C]2[C]3[C]1C2([C])[C][C][C][C]3[C];177.1282:[C]1[C][C]C([C])([C]2[C]([C])C1([C])[C]2)[C]=O;193.1595:[C]1[C]=C([C])[C]2[C]([C]1C2([C])[C])[C]([C])[C][O];199.1477:[C]1[C]=C([C])[C]2[C]3[C]1C2([C])[C][C][C]C3([C])[C];200.1528:[C]1[C]=C([C])[C]2[C]3[C]1C2([C])[C][C][C]C3([C])[C];201.1633:[C]1[C]=C([C])[C]2[C]3[C]1C2([C])[C][C][C]C3([C])[C];217.1594:[C]1[C]=C([C])[C]2[C]3[C]1C2([C])[C][C][C]C3([C])[C]=O 234.161979944 CNP0215353 C15H22O2 59.0481:[C3H4O+2H]+H+;79.055:[C6H8-H]+;81.0702:[C6H8]+H+;91.0546:[C7H9-2H]+;92.0576:[C7H9-H]+;93.0707:[C7H9]+;95.0492:[C6H8O-H]+;95.0865:[C7H10]+H+;97.1022:[C7H12]+H+;103.0562:[C8H9-2H]+;105.0697:[C8H9]+;107.0859:[C8H9+H]+H+;117.0696:[C9H11-2H]+;119.0852:[C9H12-H]+;121.1013:[C9H12]+H+;123.1178:[C9H14]+H+;131.0851:[C10H13-2H]+;133.1007:[C10H14-H]+;136.1213:[C10H14+H]+H+;144.0913:[C11H14-2H]+;145.1008:[C11H14-H]+;147.1185:[C11H16-H]+;158.107:[C12H16-2H]+;159.1169:[C12H16-H]+;160.1199:[C12H16]+;161.0953:[C11H14O-H]+;171.1167:[C13H17-2H]+;173.1335:[C13H17]+;174.1391:[C13H17]+H+;175.1121:[C12H14O]+H+;175.1487:[C13H17+H]+H+;177.1282:[C12H16O]+H+;193.1595:[C13H18O+2H]+H+;199.1477:[C15H19]+;200.1528:[C15H19]+H+;201.1633:[C15H19+H]+H+;217.1594:[C15H20O]+H+ UHFFFAOYSA VDONEVPQGNFVNV 543.2050509374454 59.0481_32.0;79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;103.0562_34.6;105.0697_93.2;107.0859_233.1;117.0696_86.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;131.0851_93.2;133.1007_126.5;136.1213_32.0;144.0913_39.3;145.1008_36.6;147.1185_44.0;158.107_39.3;159.1169_999.0;160.1199_159.8;161.0953_32.6;171.1167_42.0;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 37 63 722 722_CNP0215353 0.8725844974499604 0.73843860410445 InChI=1S/C15H22O2/c1-11-4-3-5-12(10-16)8-13-9-15(13,2)14(17)7-6-11/h8,10,13-14,17H,1,3-7,9H2,2H3 796.0;696.0;1044.0;796.0;1244.0;1144.0;1044.0;796.0;796.0;696.0;1244.0;1244.0;1144.0;1044.0;796.0;1156.0;1044.0;1144.0;796.0;1520.0;1156.0;796.0;1156.0;696.0;1244.0;1044.0;1639.0;1244.0;1144.0;1044.0;1244.0;1144.0;796.0;1044.0;696.0;896.0;1203.0;1103.0;1103.0;360.0 2 43.0179:[C]([C])[O];59.0481:[C]([C])[C][O];79.055:[C]=[C][C]1[C][C]1[C];81.0702:[C]([C])C(=[C])[C][C];91.0546:[C]([C])=[C][C]1[C][C]1[C];92.0576:[C]([C])=[C][C]1[C][C]1[C];93.0707:[C]([C])=[C][C]1[C][C]1[C];95.0492:[C][C][C]C(=[C])[C]=O;95.0865:[C]([C][C])C(=[C])[C][C];97.1022:[C]([C][C])C(=[C])[C][C];105.0445:C([C])(=[C][C]1[C][C]1)[C]=O;105.0697:[C]([C])[C]=[C][C]1[C][C]1[C];106.0406:C([C])(=[C][C]1[C][C]1)[C]=O;107.0859:[C]([C])[C]=[C][C]1[C][C]1[C];111.0827:[C]([C])C(=[C])[C][C][C][O];119.0852:[C]([C][C]=[C])[C]C1([C])[C][C]1;121.1013:[C]([C][C][C]=[C])C(=[C])[C][C];123.1178:[C]([C][C][C]=[C])C(=[C])[C][C];125.0952:[C]([C][C])C(=[C])[C][C][C][O];131.0851:[C]([C][C]=[C])[C]C1([C])[C][C]1[C];133.1007:[C]([C]C(=[C])[C])[C]C1([C])[C][C]1;135.08:[C]([C])C(=[C][C]1[C][C]1[C])[C]=O;136.1213:[C]([C]C(=[C])[C])[C]C1([C])[C][C]1;137.0939:[C]([C])C(=[C][C]1[C][C]1[C])[C]=O;145.1008:[C]([C][C][C]=[C][C]1[C][C]1[C])[C]=[C];147.1185:[C]([C][C][C]=[C][C]1[C][C]1[C])[C]=[C];158.107:[C]([C][C]C(=[C][C]1[C][C]1[C])[C])[C]=[C];159.1169:[C]([C][C][C]=[C][C]1[C][C]1[C])C(=[C])[C];160.1199:[C]([C][C][C]=[C][C]1[C][C]1[C])C(=[C])[C];161.0953:[C]([C][C]C(=[C][C]1[C][C]1)[C]=O)[C]=[C];173.1335:[C]([C][C][C]=[C][C]1[C][C]1[C])C(=[C])[C][C];174.1391:[C]([C][C][C]=[C][C]1[C][C]1[C])C(=[C])[C][C];175.1121:[C]([C][C]C(=[C][C]1[C][C]1[C])[C]=O)[C]=[C];175.1487:[C]([C][C][C]=[C][C]1[C][C]1[C])C(=[C])[C][C];177.1282:[C]([C][C]C(=[C][C]1[C][C]1[C])[C]=O)[C]=[C];193.1595:[C]1[C][C][C]=[C][C]2[C][C]2[C]([C][C]C1=[C])[O];199.1477:[C]1[C][C]C(=[C][C]2[C]C2([C])[C][C][C]C1=[C])[C];200.1528:[C]1[C][C]C(=[C][C]2[C]C2([C])[C][C][C]C1=[C])[C];201.1633:[C]1[C][C]C(=[C][C]2[C]C2([C])[C][C][C]C1=[C])[C];217.1594:[C]1[C][C]C(=[C][C]2[C]C2([C])[C][C][C]C1=[C])[C]=O 234.161979944 CNP0136958 C15H22O2 43.0179:[C2H4O-H]+;59.0481:[C3H6O]+H+;79.055:[C6H7]+;81.0702:[C6H10-H]+;91.0546:[C7H9-2H]+;92.0576:[C7H9-H]+;93.0707:[C7H9]+;95.0492:[C6H8O-H]+;95.0865:[C7H12-H]+;97.1022:[C7H12]+H+;105.0445:[C7H7O-2H]+;105.0697:[C8H11-2H]+;106.0406:[C7H7O-H]+;107.0859:[C8H11]+;111.0827:[C7H12O-H]+;119.0852:[C9H12-H]+;121.1013:[C9H13]+;123.1178:[C9H13+H]+H+;125.0952:[C8H14O-H]+;131.0851:[C10H13-2H]+;133.1007:[C10H14-H]+;135.08:[C9H12O-H]+;136.1213:[C10H14+H]+H+;137.0939:[C9H12O]+H+;145.1008:[C11H15-2H]+;147.1185:[C11H15]+;158.107:[C12H16-2H]+;159.1169:[C12H17-2H]+;160.1199:[C12H17-H]+;161.0953:[C11H13O]+;173.1335:[C13H19-2H]+;174.1391:[C13H19-H]+;175.1121:[C12H16O-H]+;175.1487:[C13H19]+;177.1282:[C12H16O]+H+;193.1595:[C13H18O+2H]+H+;199.1477:[C15H20-H]+;200.1528:[C15H20]+;201.1633:[C15H20]+H+;217.1594:[C15H20O]+H+ UHFFFAOYSA MABVSCQSMXZRMB 541.3161179208196 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0445_28.6;105.0697_93.2;106.0406_27.3;107.0859_233.1;111.0827_32.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;131.0851_93.2;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;145.1008_36.6;147.1185_44.0;158.107_39.3;159.1169_999.0;160.1199_159.8;161.0953_32.6;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 40 63 722 722_CNP0136958 0.8712919026744818 0.7381160969191949 InChI=1S/C15H22O2/c1-8(2)9-6-7-15(3)11-5-4-10(14(16)17)13(15)12(9)11/h4,8-9,11-13H,5-7H2,1-3H3,(H,16,17) 1520.0;1492.0;1492.0;1392.0;1144.0;1044.0;1044.0;1144.0;1044.0;1044.0;1144.0;1144.0;1044.0;1256.0;1044.0;1639.0;896.0;796.0;696.0;796.0;1244.0;1144.0;1044.0;1056.0;896.0;696.0;696.0;808.0;696.0;1191.0;1639.0;1103.0;1103.0;1203.0;360.0 2 43.0179:[C]([C])=O;81.0702:[C]([C])[C]([C])[C][C];95.0865:[C]([C])([C])[C][C][C][C];97.1022:[C]([C])([C])[C][C][C][C];103.0562:[C]1[C]=[C][C]2[C][C]1[C]2[C];105.0697:[C]1[C]=[C][C]2[C][C]1[C]2[C];107.0859:[C]1[C][C][C]2[C]C1([C])[C]2;117.0696:[C]1[C]=[C][C]2[C][C]1C2([C])[C];119.0852:[C]1[C]=[C][C]2[C][C]1C2([C])[C];121.1013:[C]1[C][C][C]2[C]([C])C1([C])[C]2;123.1178:[C]1[C][C][C]2[C]([C])C1([C])[C]2;131.0851:[C]1[C]=[C][C]2[C][C]1C2([C])[C][C];133.1007:[C]1[C]=[C][C]2[C][C]1C2([C])[C][C];135.08:[C]1[C]=C([C]2[C][C]1[C]2[C])[C]=O;136.1213:[C]1[C][C]([C][C])[C]2[C]C1([C])[C]2;137.0939:[C]1[C]=C([C]2[C][C]1[C]2[C])[C][O];143.0852:[C]1[C]=[C][C]2[C]3[C][C][C]C2([C])[C]13;144.0913:[C]1[C]=[C][C]2[C]3[C][C][C]C2([C])[C]13;145.1008:[C]1[C]=[C][C]2[C]3[C][C][C]C2([C])[C]13;147.1185:[C]1[C]=[C][C]2[C]3[C][C][C]C2([C])[C]13;158.107:[C]1[C]=[C][C]2[C]([C][C]([C])[C])[C]1[C]2[C];159.1169:[C]1[C]=[C][C]2[C]([C][C]([C])[C])[C]1[C]2[C];160.1199:[C]1[C]=[C][C]2[C]([C][C]([C])[C])[C]1[C]2[C];161.0953:[C]1[C]=C([C]2[C][C]1C2([C])[C][C])[C]=O;171.1167:[C]1[C]=[C][C]2[C]3[C]([C][C]C2([C])[C]13)[C][C];173.1335:[C]1[C]=[C][C]2[C]3[C]([C][C]C2([C])[C]13)[C][C];174.1391:[C]1[C]=[C][C]2[C]3[C]([C][C]C2([C])[C]13)[C][C];175.1121:[C]1[C]=C([C]2[C]3[C][C][C]C2([C])[C]13)[C]=O;175.1487:[C]1[C]=[C][C]2[C]3[C]([C][C][C]2[C]13)[C]([C])[C];177.1282:[C]1[C]=C([C]2[C]3[C][C][C]C2([C])[C]13)[C][O];193.1595:[C]1[C]=C([C]2[C]([C][C]([C])[C])[C]1[C]2[C])[C][O];199.1477:[C]1[C]=C([C]2[C]3[C]([C][C]C2([C])[C]13)[C]([C])[C])[C];200.1528:[C]1[C]=C([C]2[C]3[C]([C][C]C2([C])[C]13)[C]([C])[C])[C];201.1633:[C]1[C]=C([C]2[C]3[C]([C][C]C2([C])[C]13)[C]([C])[C])[C];217.1594:[C]1[C]=C([C]2[C]3[C]([C][C]C2([C])[C]13)[C]([C])[C])[C]=O 234.161979944 CNP0282193 C15H22O2 43.0179:[C2O+2H]+H+;81.0702:[C6H10-H]+;95.0865:[C7H12-H]+;97.1022:[C7H12]+H+;103.0562:[C8H8-H]+;105.0697:[C8H8]+H+;107.0859:[C8H11]+;117.0696:[C9H10-H]+;119.0852:[C9H10]+H+;121.1013:[C9H13]+;123.1178:[C9H13+H]+H+;131.0851:[C10H12-H]+;133.1007:[C10H12]+H+;135.08:[C9H8O+2H]+H+;136.1213:[C10H15]+H+;137.0939:[C9H10O+2H]+H+;143.0852:[C11H13-2H]+;144.0913:[C11H13-H]+;145.1008:[C11H13]+;147.1185:[C11H13+H]+H+;158.107:[C12H16-2H]+;159.1169:[C12H16-H]+;160.1199:[C12H16]+;161.0953:[C11H12O]+H+;171.1167:[C13H17-2H]+;173.1335:[C13H17]+;174.1391:[C13H17]+H+;175.1121:[C12H13O+H]+H+;175.1487:[C13H18]+H+;177.1282:[C12H15O+H]+H+;193.1595:[C13H18O+2H]+H+;199.1477:[C15H19]+;200.1528:[C15H19]+H+;201.1633:[C15H19+H]+H+;217.1594:[C15H20O]+H+ UHFFFAOYSA OWRXXWMFSVYUSF 541.07970241308 43.0179_37.3;81.0702_35.3;95.0865_86.6;97.1022_46.6;103.0562_34.6;105.0697_93.2;107.0859_233.1;117.0696_86.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;131.0851_93.2;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;143.0852_38.0;144.0913_39.3;145.1008_36.6;147.1185_44.0;158.107_39.3;159.1169_999.0;160.1199_159.8;161.0953_32.6;171.1167_42.0;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 35 63 722 722_CNP0282193 0.8718261843328129 0.7370739336448989 InChI=1S/C15H22O2/c1-10(2)13-8-9-15(13,3)12-6-4-11(5-7-12)14(16)17/h4,12-13H,1,5-9H2,2-3H3,(H,16,17) 1520.0;796.0;696.0;896.0;796.0;1056.0;696.0;896.0;908.0;1244.0;808.0;1044.0;1191.0;1144.0;796.0;696.0;1144.0;1056.0;696.0;1256.0;896.0;696.0;1244.0;1144.0;1044.0;1156.0;896.0;696.0;696.0;708.0;696.0;808.0;1639.0;1103.0;1103.0;1203.0;360.0 2 43.0179:[C]([C])=O;79.055:[C]1[C]=[C][C][C][C]1;81.0702:[C]1[C]=[C][C][C][C]1;92.0576:[C]1[C][C]([C]=[C])[C]1[C];93.0707:[C]1[C][C]([C]=[C])[C]1[C];95.0492:[C][C]=C([C][C])[C]=O;95.0865:[C]1[C][C]([C]=[C])[C]1[C];97.1022:[C]1[C][C]([C]=[C])[C]1[C];105.0445:[C]1[C]=C([C][C][C]1)[C]=O;105.0697:[C]1[C][C]([C]=[C])C1([C])[C];106.0406:[C]1[C]=C([C][C][C]1)[C]=O;107.0859:[C]1[C][C]([C]=[C])C1([C])[C];111.0827:[C]1[C]=C([C][C][C]1)[C][O];119.0852:[C]1[C]=[C][C][C][C]1[C]([C])[C];121.1013:[C]1[C][C](C(=[C])[C])C1([C])[C];123.1178:[C]1[C][C](C(=[C])[C])C1([C])[C];133.1007:[C]1[C]=[C][C][C][C]1[C]([C])[C][C];135.08:[C]1[C]=C([C][C][C]1[C][C])[C]=O;136.1213:[C]1[C][C](C(=[C])[C])C1([C])[C][C];137.0939:[C]1[C]=C([C][C][C]1[C][C])[C]=O;145.1008:[C]1[C]=[C][C][C][C]1C2([C])[C][C][C]2;147.1185:[C]1[C]=[C][C][C][C]1C2([C])[C][C][C]2;158.107:[C]([C]=[C])[C]C1([C])[C][C][C]1C(=[C])[C];159.1169:[C]([C]=[C])[C]C1([C])[C][C][C]1C(=[C])[C];160.1199:[C]([C]=[C])[C]C1([C])[C][C][C]1C(=[C])[C];161.0953:[C]1[C]=C([C][C][C]1[C]([C])[C][C])[C]=O;171.1167:[C]1[C]=[C][C][C][C]1C2([C])[C][C][C]2[C]=[C];173.1335:[C]1[C]=[C][C][C][C]1C2([C])[C][C][C]2[C]=[C];174.1391:[C]1[C]=[C][C][C][C]1C2([C])[C][C][C]2[C]=[C];175.1121:[C]1[C]=C([C][C][C]1C2([C])[C][C][C]2)[C]=O;175.1487:[C]1[C]=[C][C][C][C]1[C]2[C][C][C]2C(=[C])[C];177.1282:[C]1[C]=C([C][C][C]1C2([C])[C][C][C]2)[C]=O;193.1595:[C]([C]=[C][C][O])[C]C1([C])[C][C][C]1C(=[C])[C];199.1477:[C]1[C]=C([C][C][C]1C2([C])[C][C][C]2C(=[C])[C])[C];200.1528:[C]1[C]=C([C][C][C]1C2([C])[C][C][C]2C(=[C])[C])[C];201.1633:[C]1[C]=C([C][C][C]1C2([C])[C][C][C]2C(=[C])[C])[C];217.1594:[C]1[C]=C([C][C][C]1C2([C])[C][C][C]2C(=[C])[C])[C]=O 234.161979944 CNP0318945 C15H22O2 43.0179:[C2O+2H]+H+;79.055:[C6H8-H]+;81.0702:[C6H8]+H+;92.0576:[C7H10-2H]+;93.0707:[C7H10-H]+;95.0492:[C6H6O]+H+;95.0865:[C7H10]+H+;97.1022:[C7H10+2H]+H+;105.0445:[C7H7O-2H]+;105.0697:[C8H11-2H]+;106.0406:[C7H7O-H]+;107.0859:[C8H11]+;111.0827:[C7H9O+H]+H+;119.0852:[C9H12-H]+;121.1013:[C9H14-H]+;123.1178:[C9H14]+H+;133.1007:[C10H14-H]+;135.08:[C9H10O]+H+;136.1213:[C10H16]+;137.0939:[C9H10O+2H]+H+;145.1008:[C11H15-2H]+;147.1185:[C11H15]+;158.107:[C12H16-2H]+;159.1169:[C12H16-H]+;160.1199:[C12H16]+;161.0953:[C11H14O-H]+;171.1167:[C13H17-2H]+;173.1335:[C13H17]+;174.1391:[C13H17]+H+;175.1121:[C12H15O]+;175.1487:[C13H18]+H+;177.1282:[C12H15O+H]+H+;193.1595:[C13H18O+2H]+H+;199.1477:[C15H19]+;200.1528:[C15H19]+H+;201.1633:[C15H19+H]+H+;217.1594:[C15H20O]+H+ UHFFFAOYSA BLGAJKOXJDHQAR 540.3157394041773 43.0179_37.3;79.055_58.6;81.0702_35.3;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0445_28.6;105.0697_93.2;106.0406_27.3;107.0859_233.1;111.0827_32.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;145.1008_36.6;147.1185_44.0;158.107_39.3;159.1169_999.0;160.1199_159.8;161.0953_32.6;171.1167_42.0;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 37 63 722 722_CNP0318945 0.8709966889536959 0.7355279328878025 InChI=1S/C15H22O2/c1-11-4-3-5-12(10-16)8-13-9-15(13,2)14(17)7-6-11/h4,8,10,13-14,17H,3,5-7,9H2,1-2H3 796.0;696.0;1044.0;796.0;1244.0;1144.0;1044.0;960.0;796.0;696.0;1244.0;1244.0;1144.0;1044.0;796.0;1244.0;1044.0;1144.0;796.0;1903.0;1156.0;796.0;1156.0;696.0;1244.0;1044.0;1639.0;1244.0;1144.0;1044.0;1244.0;1144.0;796.0;1044.0;696.0;896.0;1203.0;1103.0;1103.0;360.0 2 43.0179:[C]([C])[O];59.0481:[C]([C])[C][O];79.055:[C]=[C][C]1[C][C]1[C];81.0702:[C]([C])=C([C])[C][C];91.0546:[C]([C])=[C][C]1[C][C]1[C];92.0576:[C]([C])=[C][C]1[C][C]1[C];93.0707:[C]([C])=[C][C]1[C][C]1[C];95.0492:[C][C][C]C(=[C])[C]=O;95.0865:[C]([C][C])=C([C])[C][C];97.1022:[C]([C][C])=C([C])[C][C];105.0445:[C]([C][C]C(=[C])[C]=O)=[C];105.0697:[C]([C])[C]=[C][C]1[C][C]1[C];106.0406:[C]([C][C]C(=[C])[C]=O)=[C];107.0859:[C]([C])[C]=[C][C]1[C][C]1[C];111.0827:[C]([C])=C([C])[C][C][C][O];119.0852:[C]([C][C][C]=[C])=C([C])[C][C];121.1013:[C]([C][C][C]=[C])=C([C])[C][C];123.1178:[C]([C][C][C]=[C])=C([C])[C][C];125.0952:[C]([C][C])=C([C])[C][C][C][O];131.0851:[C][C][C]C(=[C][C]1[C][C]1[C])[C];133.1007:[C]([C]C([C])=[C])[C]C1([C])[C][C]1;135.08:[C]([C])C(=[C][C]1[C][C]1[C])[C]=O;136.1213:[C]([C]C([C])=[C])[C]C1([C])[C][C]1;137.0939:[C]([C])C(=[C][C]1[C][C]1[C])[C]=O;145.1008:[C]([C][C][C]=[C][C]1[C][C]1[C])=[C][C];147.1185:[C]([C][C][C]=[C][C]1[C][C]1[C])=[C][C];158.107:[C]([C][C]C(=[C][C]1[C][C]1[C])[C])=[C][C];159.1169:[C]([C][C][C]=[C][C]1[C][C]1[C])=C([C])[C];160.1199:[C]([C][C][C]=[C][C]1[C][C]1[C])=C([C])[C];161.0953:[C]([C][C]C(=[C][C]1[C][C]1[C])[C]=O)=[C];173.1335:[C]([C][C][C]=[C][C]1[C][C]1[C])=C([C])[C][C];174.1391:[C]([C][C][C]=[C][C]1[C][C]1[C])=C([C])[C][C];175.1121:[C]([C][C]C(=[C][C]1[C][C]1[C])[C]=O)=[C][C];175.1487:[C]([C][C][C]=[C][C]1[C][C]1[C])=C([C])[C][C];177.1282:[C]([C][C]C(=[C][C]1[C][C]1[C])[C]=O)=[C][C];193.1595:[C]=1[C][C][C]=[C][C]2[C]C2([C])[C]([C][C][C]1)[O];199.1477:[C]=1[C][C]C(=[C][C]2[C]C2([C])[C][C][C]C1[C])[C];200.1528:[C]=1[C][C]C(=[C][C]2[C]C2([C])[C][C][C]C1[C])[C];201.1633:[C]=1[C][C]C(=[C][C]2[C]C2([C])[C][C][C]C1[C])[C];217.1594:[C]=1[C][C]C(=[C][C]2[C]C2([C])[C][C][C]C1[C])[C]=O 234.161979944 CNP0108751 C15H22O2 43.0179:[C2H4O-H]+;59.0481:[C3H6O]+H+;79.055:[C6H7]+;81.0702:[C6H10-H]+;91.0546:[C7H9-2H]+;92.0576:[C7H9-H]+;93.0707:[C7H9]+;95.0492:[C6H7O]+;95.0865:[C7H12-H]+;97.1022:[C7H12]+H+;105.0445:[C7H7O-2H]+;105.0697:[C8H11-2H]+;106.0406:[C7H7O-H]+;107.0859:[C8H11]+;111.0827:[C7H12O-H]+;119.0852:[C9H13-2H]+;121.1013:[C9H13]+;123.1178:[C9H13+H]+H+;125.0952:[C8H14O-H]+;131.0851:[C10H13-2H]+;133.1007:[C10H14-H]+;135.08:[C9H12O-H]+;136.1213:[C10H14+H]+H+;137.0939:[C9H12O]+H+;145.1008:[C11H15-2H]+;147.1185:[C11H15]+;158.107:[C12H16-2H]+;159.1169:[C12H17-2H]+;160.1199:[C12H17-H]+;161.0953:[C11H13O]+;173.1335:[C13H19-2H]+;174.1391:[C13H19-H]+;175.1121:[C12H16O-H]+;175.1487:[C13H19]+;177.1282:[C12H16O]+H+;193.1595:[C13H18O+2H]+H+;199.1477:[C15H20-H]+;200.1528:[C15H20]+;201.1633:[C15H20]+H+;217.1594:[C15H20O]+H+ UHFFFAOYSA HLMCIXCJYXTZPQ 539.1824358045517 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0445_28.6;105.0697_93.2;106.0406_27.3;107.0859_233.1;111.0827_32.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;131.0851_93.2;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;145.1008_36.6;147.1185_44.0;158.107_39.3;159.1169_999.0;160.1199_159.8;161.0953_32.6;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 40 63 722 722_CNP0108751 0.8698837402640993 0.7354465547403037 InChI=1S/C15H22O2/c1-9(2)12-5-6-15(8-12)10(3)7-13(16)14(17)11(15)4/h7,11-12,14,17H,1,5-6,8H2,2-4H3 1044.0;696.0;1244.0;796.0;1244.0;1144.0;1044.0;1856.0;796.0;696.0;1244.0;1256.0;796.0;1256.0;1244.0;1044.0;1144.0;1044.0;1244.0;1044.0;1044.0;696.0;1144.0;1256.0;796.0;1639.0;1244.0;1144.0;1044.0;1420.0;1320.0;708.0;796.0;696.0;960.0;1203.0;1103.0;1103.0;360.0 2 43.0179:[C]([C])[O];59.0481:[C]([C])[C][O];79.055:[C][C][C]([C])[C]=[C];81.0702:C(=[C])([C])[C]([C])[C];91.0546:[C]1[C][C]([C][C]1)[C]=[C];92.0576:[C]1[C][C]([C][C]1)[C]=[C];93.0707:[C]1[C][C]([C][C]1)[C]=[C];95.0492:[C]([C])[C][C]([C])[C][O];95.0865:[C][C][C]([C])C(=[C])[C];97.1022:[C][C][C]([C])C(=[C])[C];105.0697:[C]1[C][C][C][C]1C([C])=[C];106.0406:[C]([C])=[C]C([C][C][C])=O;107.0859:[C]1[C][C]([C][C]1)C(=[C])[C];111.0827:[C]([C])=[C]C([C][C][C])=O;119.0852:[C]1[C][C]([C][C]1[C][C])[C]=[C];121.1013:[C]1[C][C]([C][C]1[C][C])[C]=[C];123.1178:[C]1[C][C]([C][C]1[C][C])[C]=[C];125.0952:[C]1[C][C][C][C]1[C]([C])[C][O];131.0851:[C]1[C][C]([C][C]1C([C])=[C])[C]=[C];133.1007:[C]1[C][C]([C][C]1C([C])=[C])[C]=[C];135.08:[C]1[C][C][C][C]1C([C])=[C][C]=O;136.1213:[C]1[C][C]([C][C]1[C][C])C(=[C])[C];137.0939:[C]1[C][C][C][C]1C([C])=[C][C]=O;145.1008:[C]1[C][C]([C][C]1[C]([C])[C])C(=[C])[C];147.1185:[C]1[C][C]([C][C]1C([C])=[C])C(=[C])[C];158.107:[C]1[C][C]([C][C]1C([C])=[C][C])C(=[C])[C];159.1169:[C]1[C][C]([C]C1(C([C])=[C])[C][C])[C]=[C];160.1199:[C]1[C][C]([C]C1(C([C])=[C])[C][C])[C]=[C];161.0953:[C]1[C][C]([C][C]1C([C])=[C][C]=O)[C]=[C];173.1335:[C]1[C][C]([C]C1([C][C])[C]([C])[C])C(=[C])[C];174.1391:[C]1[C][C]([C]C1([C][C])[C]([C])[C])C(=[C])[C];175.1121:[C]1[C][C][C]C12C([C])=[C]C([C][C]2[C])=O;175.1487:[C]1[C][C]([C]C1(C([C])=[C])[C][C])C(=[C])[C];177.1282:[C]1[C][C]([C][C]1C([C])=[C][C]=O)C(=[C])[C];193.1595:[C]1[C][C]([C]C1([C][C])[C]([C])[C][O])C(=[C])[C];199.1477:[C]1[C][C]([C]C12C([C])=[C][C][C][C]2[C])C(=[C])[C];200.1528:[C]1[C][C]([C]C12C([C])=[C][C][C][C]2[C])C(=[C])[C];201.1633:[C]1[C][C]([C]C12C([C])=[C][C][C][C]2[C])C(=[C])[C];217.1594:[C]1[C][C]([C]C12C([C])=[C]C([C][C]2[C])=O)C(=[C])[C] 234.161979944 CNP0343555 C15H22O2 43.0179:[C2H3O]+;59.0481:[C3H6O]+H+;79.055:[C6H9-2H]+;81.0702:[C6H10-H]+;91.0546:[C7H9-2H]+;92.0576:[C7H9-H]+;93.0707:[C7H9]+;95.0492:[C6H9O-2H]+;95.0865:[C7H12-H]+;97.1022:[C7H12]+H+;105.0697:[C8H11-2H]+;106.0406:[C7H8O-2H]+;107.0859:[C8H12-H]+;111.0827:[C7H8O+2H]+H+;119.0852:[C9H13-2H]+;121.1013:[C9H13]+;123.1178:[C9H13+H]+H+;125.0952:[C8H13O]+;131.0851:[C10H13-2H]+;133.1007:[C10H13]+;135.08:[C9H11O]+;136.1213:[C10H16]+;137.0939:[C9H11O+H]+H+;145.1008:[C11H15-2H]+;147.1185:[C11H16-H]+;158.107:[C12H16-2H]+;159.1169:[C12H17-2H]+;160.1199:[C12H17-H]+;161.0953:[C11H13O]+;173.1335:[C13H18-H]+;174.1391:[C13H18]+;175.1121:[C12H15O]+;175.1487:[C13H20-H]+;177.1282:[C12H16O]+H+;193.1595:[C13H21O]+;199.1477:[C15H20-H]+;200.1528:[C15H20]+;201.1633:[C15H20]+H+;217.1594:[C15H20O]+H+ UHFFFAOYSA XNIBIEVBMJDRPE 539.1227811458668 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0697_93.2;106.0406_27.3;107.0859_233.1;111.0827_32.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;131.0851_93.2;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;145.1008_36.6;147.1185_44.0;158.107_39.3;159.1169_999.0;160.1199_159.8;161.0953_32.6;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 39 63 722 722_CNP0343555 0.8700793911325639 0.7352628324651735 InChI=1S/C15H22O2/c1-10-4-5-14(17)15(3)7-6-12(8-13(10)15)11(2)9-16/h8-10,14,17H,4-7H2,1-3H3 796.0;696.0;1408.0;1308.0;1408.0;1308.0;1308.0;796.0;1508.0;1520.0;1144.0;1320.0;1060.0;1244.0;1044.0;1056.0;1256.0;960.0;1539.0;1156.0;1044.0;1156.0;796.0;1244.0;1044.0;1172.0;1072.0;972.0;1044.0;1244.0;1144.0;796.0;1044.0;696.0;896.0;1203.0;1103.0;1103.0;360.0 2 43.0179:[C]([C])[O];59.0481:[C]([C])[C][O];79.055:[C][C]C([C])=[C][C];81.0702:[C][C]C([C])=[C][C];91.0546:[C]1[C][C][C]=[C][C]1[C];92.0576:[C]1[C][C][C]=[C][C]1[C];93.0707:[C]1[C][C][C]=[C][C]1[C];95.0492:[C][C][C]=C([C])[C]=O;95.0865:[C]1[C][C][C]=[C][C]1[C];105.0697:[C]1[C][C]([C])[C][C]([C])[C]1;106.0406:C([C])([C]=O)=C([C])[C]=[C];107.0859:[C]1[C][C]([C])[C][C]([C])[C]1;111.0827:[C][C]C([C])=C([C])[C]=O;117.0696:[C]1[C]C([C]=[C][C]1[C])=[C][C];119.0852:[C]1[C]C([C]=[C][C]1[C])=[C][C];121.1013:[C]1[C][C]([C])C(=[C])[C]([C])[C]1;123.1178:[C]1[C][C]([C])C(=[C])[C]([C])[C]1;125.0952:[C]1[C][C]([C])[C][C]([C])[C]1[O];131.0851:[C]1[C]C([C]=[C][C]1[C])=C([C])[C];133.1007:[C]1[C][C]([C])C(=[C])C([C])([C])[C]1;135.08:[C]([C])([C])[C]=[C][C]=C([C])[C]=O;136.1213:[C]1[C][C]([C])C(=[C])C([C])([C])[C]1;137.0939:[C]1[C][C]([C])C(=[C])[C]([C])[C]1[O];145.1008:[C]1[C]C([C]=C([C][C])[C]1[C])=[C][C];147.1185:[C]1[C]C([C]=C([C][C])[C]1[C])=[C][C];158.107:[C]1[C][C]([C])C2=[C][C][C][C]C2([C])[C]1;159.1169:[C]1[C][C]([C])C2=[C][C][C][C]C2([C])[C]1;160.1199:[C]1[C][C]([C])C2=[C][C][C][C]C2([C])[C]1;161.0953:[C]1[C]C([C]=C([C])[C]1[C])=C([C])[C]=O;173.1335:[C][C][C]([C])C1=[C]C([C][C][C]1[C])=[C][C];174.1391:[C][C][C]([C])C1=[C]C([C][C][C]1[C])=[C][C];175.1121:[C]1[C]C([C]=C([C][C])[C]1[C])=C([C])[C]=O;175.1487:[C][C][C]([C])C1=[C]C([C][C][C]1[C])=[C][C];177.1282:[C]1[C]C([C]=C([C][C])[C]1[C])=C([C])[C]=O;193.1595:[C]1[C][C]C2=[C]C([C][C]C2([C])[C]1[O])=[C][C];199.1477:[C]1[C][C]([C])C2=[C]C([C][C]C2([C])[C]1)=C([C])[C];200.1528:[C]1[C][C]([C])C2=[C]C([C][C]C2([C])[C]1)=C([C])[C];201.1633:[C]1[C][C]([C])C2=[C]C([C][C]C2([C])[C]1)=C([C])[C];217.1594:[C]1[C][C]([C])C2=[C]C([C][C]C2([C])[C]1)=C([C])[C]=O 234.161979944 CNP0176516 C15H22O2 43.0179:[C2H4O-H]+;59.0481:[C3H6O]+H+;79.055:[C6H8-H]+;81.0702:[C6H8]+H+;91.0546:[C7H8-H]+;92.0576:[C7H8]+;93.0707:[C7H8]+H+;95.0492:[C6H8O-H]+;95.0865:[C7H8+2H]+H+;105.0697:[C8H11-2H]+;106.0406:[C7H7O-H]+;107.0859:[C8H11]+;111.0827:[C7H9O+H]+H+;117.0696:[C9H11-2H]+;119.0852:[C9H11]+;121.1013:[C9H12]+H+;123.1178:[C9H12+2H]+H+;125.0952:[C8H13O]+;131.0851:[C10H12-H]+;133.1007:[C10H14-H]+;135.08:[C9H11O]+;136.1213:[C10H14+H]+H+;137.0939:[C9H14O-H]+;145.1008:[C11H15-2H]+;147.1185:[C11H15]+;158.107:[C12H16-2H]+;159.1169:[C12H16-H]+;160.1199:[C12H16]+;161.0953:[C11H13O]+;173.1335:[C13H19-2H]+;174.1391:[C13H19-H]+;175.1121:[C12H16O-H]+;175.1487:[C13H19]+;177.1282:[C12H16O]+H+;193.1595:[C13H18O+2H]+H+;199.1477:[C15H20-H]+;200.1528:[C15H20]+;201.1633:[C15H20]+H+;217.1594:[C15H20O]+H+ UHFFFAOYSA QATFWOVEOOADOD 538.9881026117324 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;105.0697_93.2;106.0406_27.3;107.0859_233.1;111.0827_32.6;117.0696_86.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;131.0851_93.2;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;145.1008_36.6;147.1185_44.0;158.107_39.3;159.1169_999.0;160.1199_159.8;161.0953_32.6;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 39 63 722 722_CNP0176516 0.8706095491755332 0.7350435120463547 InChI=1S/C15H22O2/c1-9-4-10-5-14(2,8-16)6-11(10)15(3)7-12(17)13(9)15/h10-11,16H,4-8H2,1-3H3 696.0;696.0;1144.0;1044.0;1539.0;1244.0;1144.0;1144.0;1044.0;1244.0;1244.0;1492.0;1144.0;1156.0;796.0;1492.0;1308.0;1408.0;796.0;1539.0;1439.0;1044.0;1320.0;1144.0;1639.0;1539.0;1439.0;1244.0;1144.0;1044.0;796.0;1144.0;1044.0;796.0;1044.0;696.0;696.0;1303.0;1203.0;1103.0;360.0 2 43.0179:[C]([C])=O;59.0481:[C]([C])[C][O];79.055:[C]1[C][C]([C])[C][C]1;81.0702:[C]1[C][C]([C])[C][C]1;91.0546:[C]([C])=C1[C][C][C]1[C];92.0576:[C]1([C])[C][C]([C])[C][C]1;93.0707:[C]1([C])[C][C]([C])[C][C]1;95.0492:C1([C][C]([C])C1=[C])=O;95.0865:[C]1([C])[C][C]([C])[C][C]1;97.1022:[C]1([C])[C][C]([C])[C][C]1;105.0445:[C]([C])=C1C([C][C]1[C])=O;105.0697:C=1([C])[C][C][C][C]([C])[C]1;106.0406:[C]([C])=C1C([C][C]1[C])=O;107.0859:[C]1([C])[C]C([C])([C][C]1)[C];111.0827:[C]1[C]C([C])([C][C]1)[C][O];119.0852:C=1([C])[C][C][C]C([C])([C])[C]1;121.1013:[C]([C])[C][C]1[C][C]([C])[C][C]1;123.1178:[C]([C])[C][C]1[C][C]([C])[C][C]1;125.0952:[C]1([C])[C]C([C])([C][C]1)[C][O];131.0851:C=1([C])[C][C][C]C2([C])[C][C]C12;133.1007:C=1([C])[C][C][C]C2([C])[C][C]C12;135.08:C([C])([C])=C1C([C]C1([C])[C])=O;136.1213:[C]([C])[C][C]1[C]C([C])([C][C]1)[C];137.0939:C([C])([C])=C1C([C]C1([C])[C])=O;144.0913:C=1([C])[C][C][C]([C])C2([C])[C][C]C12;145.1008:C=1([C])[C][C][C]([C])C2([C])[C][C]C12;147.1185:C=1([C])[C][C][C]([C])C2([C])[C][C]C12;158.107:C=1([C])[C][C]2[C][C]([C])[C][C]2[C]([C])[C]1;159.1169:C=1([C])[C][C]2[C][C]([C])[C][C]2[C]([C])[C]1;160.1199:C=1([C])[C][C]2[C][C]([C])[C][C]2[C]([C])[C]1;161.0953:C=1([C])[C][C][C]([C])C2([C])[C]C(C12)=O;173.1335:C=1([C])[C][C]2[C][C]([C])[C][C]2C([C])([C])[C]1;174.1391:C=1([C])[C][C]2[C][C]([C])[C][C]2C([C])([C])[C]1;175.1121:C=1([C])[C][C]([C])[C]([C])C2([C])[C]C(C12)=O;175.1487:C=1([C])[C][C]2[C][C]([C])[C][C]2C([C])([C])[C]1;177.1282:C=1([C])[C][C]([C])[C]([C])C2([C])[C]C(C12)=O;193.1595:C=1([C])[C][C]2[C]C([C])([C][C]2[C]([C])[C]1)[C][O];199.1477:C=1([C])[C][C]2[C]C([C])([C][C]2C3([C])[C][C]C13)[C];200.1528:C=1([C])[C][C]2[C]C([C])([C][C]2C3([C])[C][C]C13)[C];201.1633:C=1([C])[C][C]2[C]C([C])([C][C]2C3([C])[C][C]C13)[C];217.1594:C=1([C])[C][C]2[C]C([C])([C][C]2C3([C])[C]C(C13)=O)[C] 234.161979944 CNP0231665 C15H22O2 43.0179:[C2H2O]+H+;59.0481:[C3H6O]+H+;79.055:[C6H8-H]+;81.0702:[C6H8]+H+;91.0546:[C7H8-H]+;92.0576:[C7H10-2H]+;93.0707:[C7H10-H]+;95.0492:[C6H5O+H]+H+;95.0865:[C7H10]+H+;97.1022:[C7H10+2H]+H+;105.0445:[C7H7O-2H]+;105.0697:[C8H10-H]+;106.0406:[C7H7O-H]+;107.0859:[C8H12-H]+;111.0827:[C7H12O-H]+;119.0852:[C9H12-H]+;121.1013:[C9H13]+;123.1178:[C9H13+H]+H+;125.0952:[C8H14O-H]+;131.0851:[C10H12-H]+;133.1007:[C10H12]+H+;135.08:[C9H11O]+;136.1213:[C10H15]+H+;137.0939:[C9H11O+H]+H+;144.0913:[C11H14-2H]+;145.1008:[C11H14-H]+;147.1185:[C11H14]+H+;158.107:[C12H16-2H]+;159.1169:[C12H16-H]+;160.1199:[C12H16]+;161.0953:[C11H14O-H]+;173.1335:[C13H18-H]+;174.1391:[C13H18]+;175.1121:[C12H16O-H]+;175.1487:[C13H18]+H+;177.1282:[C12H16O]+H+;193.1595:[C13H20O]+H+;199.1477:[C15H21-2H]+;200.1528:[C15H21-H]+;201.1633:[C15H21]+;217.1594:[C15H20O]+H+ UHFFFAOYSA YDNMVKRXGSEXEB 538.8273286800393 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0445_28.6;105.0697_93.2;106.0406_27.3;107.0859_233.1;111.0827_32.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;131.0851_93.2;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;144.0913_39.3;145.1008_36.6;147.1185_44.0;158.107_39.3;159.1169_999.0;160.1199_159.8;161.0953_32.6;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 41 63 722 722_CNP0231665 0.870033885320001 0.7286431889187205 InChI=1S/C15H22O2/c1-9-11(5-6-16)10(2)14(17)13-8-15(3,4)7-12(9)13/h16-17H,5-8H2,1-4H3 1672.0;1324.0;1572.0;1572.0;1784.0;1684.0;1324.0;1572.0;1224.0;2284.0;1784.0;2120.0;1584.0;1772.0;1572.0;1224.0;1224.0;1324.0;1324.0;1684.0;1572.0;1144.0;1772.0;1572.0;1772.0;1572.0;1784.0;1684.0;1584.0;1572.0;1044.0;708.0;808.0;908.0;696.0;1572.0;896.0;1572.0;720.0;820.0;920.0;360.0 2 43.0179:[c]([c])[O];59.0481:[C]([C][c])[O];79.055:[c]1[C][C]([C])[C][c]1;81.0702:[c]([C])c([C])[c][C];91.0546:[C][C]c([c][C])[c][C];92.0576:[C][C]c([c][C])[c][C];93.0707:[c]1[C]C([C])([C])[C][c]1;95.0492:[c]([C])[c]c([C])[c][O];95.0865:[c]1[C]C([C])([C])[C][c]1;97.1022:[c]([C])[c][C][C]([C])[C];103.0562:[c]1[C]C([C])([C])[C]c1[c];105.0445:[c]([C])[c][c]c([c][C])[O];105.0697:[c]1[C]C([C])([C])[C]c1[c];106.0406:[c]1[C][C]([C])[C]c1[c][O];107.0859:c1([C]C([C])([C])[C][c]1)[c];111.0827:[C]([C]c([c][C])[c][C])[O];121.1013:[c]([C])c1[C]C([C])([C])[C][c]1;123.1178:[c]([C])c1[C]C([C])([C])[C][c]1;125.0952:[c]1[C]C([C])([C])[C]c1[c][O];131.0851:[c]([C])c1[C]C([C])([C])[C]c1[c];133.1007:c([C])([c])c1[C]C([C])([C])[C][c]1;135.08:c1([C])c([C])c([C])c([c][c]1)[O];136.1213:c([C])([c])c1[C]C([C])([C])[C][c]1;137.0939:[C]([C]c(c([C])[c][C])[c][C])[O];145.1008:c([C])([c][C])c1[C]C([C])([C])[C][c]1;147.1185:c([C])([c][C])c1[C]C([C])([C])[C][c]1;157.1013:[c]([C])c1[C]C([C])([C])[C]c1[c][c][C];158.107:[c]([C])c1[C]C([C])([C])[C]c1[c][c][C];159.1169:[c]([C])c1[C]C([C])([C])[C]c1[c][c][C];160.1199:c([C])([c][c][C])c1[C]C([C])([C])[C][c]1;161.0953:c1([C])c([C])c([C])c(c([C])c1[C])[O];171.1167:c1([C])[c]c([C])[c]c2[C]C([C])([C])[C]c12;173.1335:c1([C])[c]c([C])[c]c2[C]C([C])([C])[C]c12;174.1391:c1([C])[c]c([C])[c]c2[C]C([C])([C])[C]c12;175.1121:c1([C])[c][c]c2[C]C([C])([C])[C]c2c1[O];175.1487:c([C])(c([C])[c][C])c1[C]C([C])([C])[C][c]1;177.1282:c1([C])[c][c]c2[C]C([C])([C])[C]c2c1[O];193.1595:[C]([C]c(c([C])[c][C]C([C])([C])[C])[c][C])[O];199.1477:[C][C]c1c([C])c2[C]C([C])([C])[C]c2[c]c1[C];200.1528:[C][C]c1c([C])c2[C]C([C])([C])[C]c2[c]c1[C];201.1633:[C][C]c1c([C])c2[C]C([C])([C])[C]c2[c]c1[C];217.1594:[C][C]c1c([C])c2[C]C([C])([C])[C]c2c(c1[C])[O] 234.161979944 CNP0298620 C15H22O2 43.0179:[C2HO+H]+H+;59.0481:[C3H5O+H]+H+;79.055:[C6H7]+;81.0702:[C6H8]+H+;91.0546:[C7H9-2H]+;92.0576:[C7H9-H]+;93.0707:[C7H10-H]+;95.0492:[C6H7O]+;95.0865:[C7H10]+H+;97.1022:[C7H11+H]+H+;103.0562:[C8H9-2H]+;105.0445:[C7H7O-2H]+;105.0697:[C8H9]+;106.0406:[C7H8O-2H]+;107.0859:[C8H10]+H+;111.0827:[C7H11O]+;121.1013:[C9H13]+;123.1178:[C9H13+H]+H+;125.0952:[C8H11O+H]+H+;131.0851:[C10H12-H]+;133.1007:[C10H13]+;135.08:[C9H9O+H]+H+;136.1213:[C10H13+2H]+H+;137.0939:[C9H13O]+;145.1008:[C11H15-2H]+;147.1185:[C11H15]+;157.1013:[C12H15-2H]+;158.107:[C12H15-H]+;159.1169:[C12H15]+;160.1199:[C12H16]+;161.0953:[C11H13O]+;171.1167:[C13H15]+;173.1335:[C13H15+H]+H+;174.1391:[C13H15+2H]+H+;175.1121:[C12H14O]+H+;175.1487:[C13H18]+H+;177.1282:[C12H14O+2H]+H+;193.1595:[C13H21O]+;199.1477:[C15H18]+H+;200.1528:[C15H18+H]+H+;201.1633:[C15H18+2H]+H+;217.1594:[C15H20O]+H+ UHFFFAOYSA GCMUHPCLXBXQDH 534.1355397491349 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;103.0562_34.6;105.0445_28.6;105.0697_93.2;106.0406_27.3;107.0859_233.1;111.0827_32.6;121.1013_46.0;123.1178_86.6;125.0952_73.3;131.0851_93.2;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;145.1008_36.6;147.1185_44.0;157.1013_239.8;158.107_39.3;159.1169_999.0;160.1199_159.8;161.0953_32.6;171.1167_42.0;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 42 63 722 722_CNP0298620 0.8778935693499376 0.7284425213682068 InChI=1S/C15H22O2/c1-10-8-9-15(2,3)13-7-5-11(14(16)17)4-6-12(10)13/h4,12-13H,1,5-9H2,2-3H3,(H,16,17) 1520.0;1244.0;1044.0;1144.0;1044.0;1044.0;1056.0;796.0;696.0;1244.0;1044.0;1144.0;1044.0;796.0;696.0;1639.0;1144.0;1044.0;696.0;1244.0;1044.0;1244.0;1144.0;1044.0;1056.0;796.0;696.0;1056.0;696.0;1056.0;1256.0;1103.0;1103.0;1203.0;360.0 2 43.0179:[C]([C])=O;79.055:[C]([C][C]=[C])[C][C];81.0702:[C]([C][C]=[C])[C][C];91.0546:[C]1[C]=[C][C][C][C][C]1;92.0576:[C]1[C]=[C][C][C][C][C]1;93.0707:[C]1[C]=[C][C][C][C][C]1;95.0492:[C][C]=C([C][C])[C]=O;95.0865:[C]([C][C]=[C])[C]([C])[C];97.1022:[C]([C][C]=[C])[C]([C])[C];105.0697:[C]1[C]C(=[C])[C][C][C]1[C];107.0859:[C]1[C]C(=[C])[C][C][C]1[C];117.0696:[C]1[C]=[C][C][C][C][C]1[C]=[C];119.0852:[C]1[C]=[C][C][C][C][C]1[C]=[C];121.1013:[C]1[C]C(=[C])[C][C]C1([C])[C];123.1178:[C]1[C]C(=[C])[C][C]C1([C])[C];125.0952:[C]1[C]=C([C][C][C][C]1)[C][O];131.0851:[C]1[C]=[C][C][C][C][C]1C(=[C])[C];133.1007:[C]1[C]=[C][C][C][C][C]1C(=[C])[C];136.1213:[C]1[C]C(=[C])[C]([C])[C]C1([C])[C];145.1008:[C]1[C]=[C][C][C][C][C]1C(=[C])[C][C];147.1185:[C]1[C]=[C][C][C][C][C]1C(=[C])[C][C];158.107:[C]1[C]=[C][C][C][C]([C]1[C]=[C])[C]([C])[C];159.1169:[C]1[C]=[C][C][C][C]([C]1[C]=[C])[C]([C])[C];160.1199:[C]1[C]=[C][C][C][C]([C]1[C]=[C])[C]([C])[C];161.0953:[C]1[C]=C([C][C][C][C]1C(=[C])[C])[C]=O;173.1335:[C]1[C]=[C][C][C][C]2[C]1C(=[C])[C][C][C]2[C];174.1391:[C]1[C]=[C][C][C][C]2[C]1C(=[C])[C][C][C]2[C];175.1121:[C]1[C]=C([C][C][C][C]1C(=[C])[C][C])[C]=O;175.1487:[C]1[C]=[C][C][C][C]2[C]1C(=[C])[C][C][C]2[C];177.1282:[C]1[C]=C([C][C][C]([C]1)C([C])([C])[C])[C]=O;193.1595:[C]1[C]=C([C][C][C]([C]1)C([C])([C])[C][C])[C]=O;199.1477:[C]1[C]=C([C][C][C]2[C]1C(=[C])[C][C]C2([C])[C])[C];200.1528:[C]1[C]=C([C][C][C]2[C]1C(=[C])[C][C]C2([C])[C])[C];201.1633:[C]1[C]=C([C][C][C]2[C]1C(=[C])[C][C]C2([C])[C])[C];217.1594:[C]1[C]=C([C][C][C]2[C]1C(=[C])[C][C]C2([C])[C])[C]=O 234.161979944 CNP0311556 C15H22O2 43.0179:[C2O+2H]+H+;79.055:[C6H9-2H]+;81.0702:[C6H9]+;91.0546:[C7H8-H]+;92.0576:[C7H8]+;93.0707:[C7H8]+H+;95.0492:[C6H6O]+H+;95.0865:[C7H12-H]+;97.1022:[C7H12]+H+;105.0697:[C8H11-2H]+;107.0859:[C8H11]+;117.0696:[C9H10-H]+;119.0852:[C9H10]+H+;121.1013:[C9H14-H]+;123.1178:[C9H14]+H+;125.0952:[C8H10O+2H]+H+;131.0851:[C10H12-H]+;133.1007:[C10H12]+H+;136.1213:[C10H16]+;145.1008:[C11H15-2H]+;147.1185:[C11H15]+;158.107:[C12H16-2H]+;159.1169:[C12H16-H]+;160.1199:[C12H16]+;161.0953:[C11H12O]+H+;173.1335:[C13H18-H]+;174.1391:[C13H18]+;175.1121:[C12H14O]+H+;175.1487:[C13H18]+H+;177.1282:[C12H16O]+H+;193.1595:[C13H18O+2H]+H+;199.1477:[C15H19]+;200.1528:[C15H19]+H+;201.1633:[C15H19+H]+H+;217.1594:[C15H20O]+H+ UHFFFAOYSA GZEPUFIOVTWNFQ 533.9884393959939 43.0179_37.3;79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0697_93.2;107.0859_233.1;117.0696_86.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;131.0851_93.2;133.1007_126.5;136.1213_32.0;145.1008_36.6;147.1185_44.0;158.107_39.3;159.1169_999.0;160.1199_159.8;161.0953_32.6;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 35 63 722 722_CNP0311556 0.8670243324509354 0.7281714708148602 InChI=1S/C15H22O2/c1-12-5-3-7-13(2)9-15(17)10-14(11-16)8-4-6-12/h6-7,10-11,15,17H,3-5,8-9H2,1-2H3 796.0;1060.0;1056.0;796.0;1244.0;1144.0;1044.0;960.0;796.0;696.0;1244.0;1244.0;1144.0;796.0;796.0;1244.0;796.0;696.0;960.0;1256.0;1056.0;796.0;696.0;696.0;1256.0;1056.0;1244.0;1144.0;1156.0;1244.0;1144.0;1044.0;1044.0;960.0;896.0;1203.0;1103.0;1103.0;360.0 2 43.0179:[C]([C])[O];59.0481:[C]([C])([C])[O];79.055:[C]([C])=C([C])[C][C];81.0702:[C]([C][C])=C([C])[C];91.0546:[C]([C][C]=[C][C])[C]=[C];92.0576:[C]([C][C]=[C][C])[C]=[C];93.0707:[C]([C][C]=[C][C])[C]=[C];95.0492:[C][C][C]C(=[C])[C]=O;95.0865:[C]([C])C([C])=[C][C][C];97.1022:[C]([C])C([C])=[C][C][C];105.0445:[C]([C][C]C(=[C])[C]=O)=[C];105.0697:[C]([C][C][C]=[C])=C([C])[C];106.0406:[C]([C][C]C(=[C])[C]=O)=[C];107.0859:[C]([C][C]=[C][C])C([C])=[C];111.0827:[C][C][C]=C([C])[C][C][O];119.0852:[C]([C][C]=[C][C])[C]=[C][C][C];121.1013:[C]([C][C]=C([C])[C])C([C])=[C];123.1178:[C]([C][C]=C([C])[C])C([C])=[C];125.0952:[C][C][C]=C([C])[C][C]([C])[O];131.0851:[C]([C][C]=C([C])[C][C])C([C])=[C];133.1007:[C]([C][C]=C([C])[C][C])C([C])=[C];135.08:[C]([C][C]C(=[C])[C]=O)=C([C])[C];136.1213:[C]([C][C]=C([C])[C])C([C])=[C][C];137.0939:[C]([C][C]C(=[C])[C]=O)=C([C])[C];145.1008:[C]([C][C]=C([C])[C][C])C([C])=[C][C];147.1185:[C]([C][C]=C([C])[C][C])C([C])=[C][C];159.1169:[C]([C][C]=[C][C])C([C])=[C][C][C][C]=[C];160.1199:[C]([C][C]=[C][C])C([C])=[C][C][C][C]=[C];161.0953:[C]([C])=C([C])[C][C][C]=C([C][C])[C]=O;173.1335:[C]([C][C]=C([C])[C])C([C])=[C][C][C][C]=[C];174.1391:[C]([C][C]=C([C])[C])C([C])=[C][C][C][C]=[C];175.1121:[C]([C][C]=[C][C])[C]=[C][C][C]C(=[C])[C]=O;175.1487:[C]([C][C]=C([C])[C])C([C])=[C][C][C][C]=[C];177.1282:[C]([C][C]=[C][C])C([C])=[C][C][C][C][C]=O;193.1595:[C]1[C][C]=C([C])[C][C]([C]=[C][C][C][C]=[C]1)[O];199.1477:[C]1[C][C]=C([C])[C][C][C]=C([C][C][C]=C1[C])[C];200.1528:[C]1[C][C]=C([C])[C][C][C]=C([C][C][C]=C1[C])[C];201.1633:[C]1[C][C]=C([C])[C][C][C]=C([C][C][C]=C1[C])[C];217.1594:[C]1[C][C]=C([C])[C][C][C]=C([C][C][C]=C1[C])[C]=O 234.161979944 CNP0291900 C15H22O2 43.0179:[C2H4O-H]+;59.0481:[C3H5O+H]+H+;79.055:[C6H7]+;81.0702:[C6H10-H]+;91.0546:[C7H9-2H]+;92.0576:[C7H9-H]+;93.0707:[C7H9]+;95.0492:[C6H7O]+;95.0865:[C7H12-H]+;97.1022:[C7H12]+H+;105.0445:[C7H7O-2H]+;105.0697:[C8H11-2H]+;106.0406:[C7H7O-H]+;107.0859:[C8H12-H]+;111.0827:[C7H12O-H]+;119.0852:[C9H13-2H]+;121.1013:[C9H14-H]+;123.1178:[C9H14]+H+;125.0952:[C8H13O]+;131.0851:[C10H13-2H]+;133.1007:[C10H13]+;135.08:[C9H12O-H]+;136.1213:[C10H16]+;137.0939:[C9H12O]+H+;145.1008:[C11H15-2H]+;147.1185:[C11H15]+;159.1169:[C12H17-2H]+;160.1199:[C12H17-H]+;161.0953:[C11H14O-H]+;173.1335:[C13H19-2H]+;174.1391:[C13H19-H]+;175.1121:[C12H15O]+;175.1487:[C13H19]+;177.1282:[C12H17O]+;193.1595:[C13H18O+2H]+H+;199.1477:[C15H20-H]+;200.1528:[C15H20]+;201.1633:[C15H20]+H+;217.1594:[C15H20O]+H+ UHFFFAOYSA ZHBYOYWMNXDEEV 533.789744430045 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0445_28.6;105.0697_93.2;106.0406_27.3;107.0859_233.1;111.0827_32.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;131.0851_93.2;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;145.1008_36.6;147.1185_44.0;159.1169_999.0;160.1199_159.8;161.0953_32.6;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 39 63 722 722_CNP0291900 0.8671161030173038 0.7267923997224839 InChI=1S/C15H22O2/c1-13(5-3-7-14(2)11-16)6-4-8-15-9-10-17-12-15/h6-7,9-10,12,16H,3-5,8,11H2,1-2H3 960.0;612.0;908.0;708.0;1772.0;1160.0;1060.0;348.0;796.0;696.0;896.0;696.0;960.0;2034.0;896.0;696.0;796.0;696.0;2034.0;908.0;348.0;696.0;448.0;2034.0;908.0;1772.0;1672.0;1572.0;960.0;1903.0;1684.0;1584.0;712.0;1584.0;612.0;1224.0;2046.0;1946.0;1846.0;360.0 2 43.0179:[C][C][O];59.0481:[C]([C])[C][O];79.055:[C][C][C]=C([C])[C];81.0702:[C][C][C]=C([C])[C];91.0546:[C]([C][C][c][c])=[C][C];92.0576:[C]([C][C]=[C][C])[C][C];93.0707:[C]([C][C]=[C][C])[C][C];95.0492:[C]([C])c1[c][c]o[c]1;95.0865:[C]([C])C([C])=[C][C][C];97.1022:[C]([C])C([C])=[C][C][C];105.0697:[C]([C][C]=[C][C])C([C])=[C];107.0859:[C]([C][C]=[C][C])C([C])=[C];111.0827:[C]([C][C]=C([C])[C][O])[C];117.0696:[C]([C][C]c([c][c])[c])=[C][C];119.0852:[C]([C][C]=[C][C])C([C])=[C][C];121.1013:[C]([C][C]=[C][C])C([C])=[C][C];123.1178:[C]([C][C]=[C][C])C([C])=[C][C];125.0952:[C]([C][C]=C([C])[C][O])[C]=[C];131.0851:[C]([C][C]c([c][c])[c])=C([C])[C];133.1007:[C]([C][C]=C([C])[C])C([C])=[C][C];135.08:[C]([C][C]c1[c][c]o[c]1)=[C][C];136.1213:[C]([C][C]=[C][C])C([C])=[C][C][C];137.0939:[C]([C][C]c1[c][c]o[c]1)=[C][C];145.1008:[C]([C])C([C])=[C][C][C]c([c][c])[c];147.1185:[C]([C][C]=C([C])[C])C([C])=[C][C][C];158.107:[C]([C][C]=[C][C])C([C])=[C][C][C][c][c];159.1169:[C]([C][C]=[C][C])C([C])=[C][C][C][c][c];160.1199:[C]([C][C]=[C][C])C([C])=[C][C][C][c][c];161.0953:[C]([C][C])[C]=[C][C][C]c1[c][c]o[c]1;171.1167:[C]([C][C]=[C][C])C([C])=[C][C][C]c([c])[c];173.1335:[C]([C][C]=C([C])[C])C([C])=[C][C][C][c][c];174.1391:[C]([C][C]=C([C])[C])C([C])=[C][C][C][c][c];175.1121:[C]([C][C])C([C])=[C][C][C]c1[c][c]o[c]1;175.1487:[C]([C][C]=C([C])[C])C([C])=[C][C][C][c][c];177.1282:[C]([C][C])C([C])=[C][C][C]c1[c][c]o[c]1;193.1595:[C]([C][C]=C([C])[C][O])C([C])=[C][C][C][c][c];199.1477:[C]([C][C]=C([C])[C])C([C])=[C][C][C]c([c][c])[c];200.1528:[C]([C][C]=C([C])[C])C([C])=[C][C][C]c([c][c])[c];201.1633:[C]([C][C]=C([C])[C])C([C])=[C][C][C]c([c][c])[c];217.1594:[C]([C][C]=C([C])[C])C([C])=[C][C][C]c1[c][c]o[c]1 234.161979944 CNP0222200 C15H22O2 43.0179:[C2H3O]+;59.0481:[C3H6O]+H+;79.055:[C6H9-2H]+;81.0702:[C6H9]+;91.0546:[C7H9-2H]+;92.0576:[C7H10-2H]+;93.0707:[C7H10-H]+;95.0492:[C6H7O]+;95.0865:[C7H12-H]+;97.1022:[C7H12]+H+;105.0697:[C8H11-2H]+;107.0859:[C8H11]+;111.0827:[C7H11O]+;117.0696:[C9H11-2H]+;119.0852:[C9H13-2H]+;121.1013:[C9H13]+;123.1178:[C9H13+H]+H+;125.0952:[C8H12O]+H+;131.0851:[C10H13-2H]+;133.1007:[C10H15-2H]+;135.08:[C9H11O]+;136.1213:[C10H16]+;137.0939:[C9H11O+H]+H+;145.1008:[C11H15-2H]+;147.1185:[C11H17-2H]+;158.107:[C12H16-2H]+;159.1169:[C12H16-H]+;160.1199:[C12H16]+;161.0953:[C11H13O]+;171.1167:[C13H17-2H]+;173.1335:[C13H18-H]+;174.1391:[C13H18]+;175.1121:[C12H16O-H]+;175.1487:[C13H18]+H+;177.1282:[C12H16O]+H+;193.1595:[C13H20O]+H+;199.1477:[C15H21-2H]+;200.1528:[C15H21-H]+;201.1633:[C15H21]+;217.1594:[C15H20O]+H+ UHFFFAOYSA AAVGOORHZRJMPA 532.7788094573707 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0697_93.2;107.0859_233.1;111.0827_32.6;117.0696_86.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;131.0851_93.2;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;145.1008_36.6;147.1185_44.0;158.107_39.3;159.1169_999.0;160.1199_159.8;161.0953_32.6;171.1167_42.0;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 40 63 722 722_CNP0222200 0.8753430805600041 0.7265903221890221 InChI=1S/C15H22O2/c1-10-5-4-6-11(2)9-14-13(8-7-10)12(3)15(16)17-14/h5,9,13-16H,3-4,6-8H2,1-2H3 1320.0;1244.0;796.0;1244.0;1144.0;1044.0;1056.0;796.0;696.0;1520.0;1244.0;1256.0;796.0;1256.0;1244.0;796.0;696.0;1404.0;1868.0;1504.0;1056.0;696.0;1256.0;1256.0;1056.0;1604.0;1504.0;1404.0;1156.0;1256.0;1056.0;1056.0;1156.0;1044.0;808.0;1256.0;1280.0;1180.0;1080.0;360.0 2 43.0179:[C]([C])[O];79.055:[C]([C][C])=[C][C][C];81.0702:[C]([C])=C([C])[C][C];91.0546:[C]([C][C]C([C])=[C])=[C];92.0576:[C]([C][C]C([C])=[C])=[C];93.0707:[C]([C][C]C([C])=[C])=[C];95.0492:C1(=[C])[C]([C])[C]O[C]1;95.0865:[C]([C][C])=C([C])[C][C];97.1022:[C]([C][C])=C([C])[C][C];105.0445:C1(=[C])[C]([C])[C]([C])O[C]1;105.0697:[C]([C][C]C([C])=[C])=[C][C];106.0406:[C]([C])[C]1C(=[C])[C]O[C]1;107.0859:[C]([C][C]C([C])=[C])=[C][C];111.0827:[C]([C])[C]1C(=[C])[C]O[C]1;119.0852:[C]([C][C]C([C])=[C])=[C][C][C];121.1013:[C]([C][C]C([C])=[C])=C([C])[C];123.1178:[C]([C][C]C([C])=[C])=C([C])[C];125.0952:[C]([C])C([C])=[C][C]([C][C])[O];131.0851:[C]([C]C([C])=[C])[C]([C]=[C])[C][C];133.1007:[C]([C])C([C])=[C][C][C]([C])[C]=[C];135.08:C([C])([C])=[C][C]1[C]C(=[C])[C]O1;136.1213:[C]([C][C]C([C])=[C])=C([C])[C][C];137.0939:C([C])([C])=[C][C]1[C]C(=[C])[C]O1;145.1008:[C]=1[C][C]C([C])=[C][C][C][C][C][C]1;147.1185:[C]=1[C][C]C([C])=[C][C][C][C][C][C]1;158.107:[C]([C]C([C])=[C])[C]([C]=[C])[C][C]=[C][C];159.1169:[C]([C]C([C])=[C])[C]([C]=[C])[C][C]=[C][C];160.1199:[C]([C]C([C])=[C])[C]([C]=[C])[C][C]=[C][C];161.0953:[C]([C])C([C])=[C][C]1[C]([C])C(=[C])[C]O1;171.1167:[C]=1[C][C]C([C])=[C][C][C]([C][C][C]1)[C]=[C];173.1335:[C]=1[C][C]C([C])=[C][C][C]([C][C][C]1)[C]=[C];174.1391:[C]=1[C][C]C([C])=[C][C][C]([C][C][C]1)[C]=[C];175.1121:[C]([C])C([C])=[C][C]1[C]([C][C])C(=[C])[C]O1;175.1487:[C]([C][C]C([C])=[C])=C([C])[C][C][C][C]=[C];177.1282:[C]=1[C][C]C([C])=[C][C]([C][C][C]C1[C])[O];193.1595:[C]=1[C][C]C([C])=[C][C]([C][C][C]C1[C])O[C];199.1477:[C]=1[C][C]C([C])=[C][C][C]([C][C]C1[C])C(=[C])[C];200.1528:[C]=1[C][C]C([C])=[C][C][C]([C][C]C1[C])C(=[C])[C];201.1633:[C]=1[C][C]C([C])=[C][C][C]([C][C]C1[C])C(=[C])[C];217.1594:[C]=1[C][C]C([C])=[C][C]2[C]([C][C]C1[C])C(=[C])[C]O2 234.161979944 CNP0253771 C15H22O2 43.0179:[C2H2O]+H+;79.055:[C6H9-2H]+;81.0702:[C6H10-H]+;91.0546:[C7H9-2H]+;92.0576:[C7H9-H]+;93.0707:[C7H9]+;95.0492:[C6H6O]+H+;95.0865:[C7H12-H]+;97.1022:[C7H12]+H+;105.0445:[C7H7O-2H]+;105.0697:[C8H11-2H]+;106.0406:[C7H8O-2H]+;107.0859:[C8H12-H]+;111.0827:[C7H8O+2H]+H+;119.0852:[C9H13-2H]+;121.1013:[C9H14-H]+;123.1178:[C9H14]+H+;125.0952:[C8H12O]+H+;131.0851:[C10H13-2H]+;133.1007:[C10H14-H]+;135.08:[C9H10O]+H+;136.1213:[C10H16]+;137.0939:[C9H10O+2H]+H+;145.1008:[C11H15-2H]+;147.1185:[C11H15]+;158.107:[C12H16-2H]+;159.1169:[C12H16-H]+;160.1199:[C12H16]+;161.0953:[C11H14O-H]+;171.1167:[C13H17-2H]+;173.1335:[C13H17]+;174.1391:[C13H17]+H+;175.1121:[C12H16O-H]+;175.1487:[C13H19]+;177.1282:[C12H18O-H]+;193.1595:[C13H18O+2H]+H+;199.1477:[C15H21-2H]+;200.1528:[C15H21-H]+;201.1633:[C15H21]+;217.1594:[C15H20O]+H+ UHFFFAOYSA XOQBPGQAAARDLU 532.6306755091663 43.0179_37.3;79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0445_28.6;105.0697_93.2;106.0406_27.3;107.0859_233.1;111.0827_32.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;131.0851_93.2;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;145.1008_36.6;147.1185_44.0;158.107_39.3;159.1169_999.0;160.1199_159.8;161.0953_32.6;171.1167_42.0;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 40 63 722 722_CNP0253771 0.866793329168124 0.7261812342864113 InChI=1S/C15H22O2/c1-8-4-5-10-14(15(10,3)7-16)13-9(2)6-11(17)12(8)13/h9-10,13-14,16H,4-7H2,1-3H3 696.0;696.0;1144.0;1044.0;1256.0;1156.0;960.0;1056.0;1256.0;1244.0;1492.0;1144.0;1308.0;796.0;1520.0;1320.0;1420.0;1044.0;1144.0;1044.0;796.0;1492.0;696.0;1256.0;1156.0;1056.0;1244.0;1144.0;1044.0;1044.0;1144.0;1044.0;796.0;1044.0;696.0;696.0;1303.0;1203.0;1103.0;360.0 2 43.0179:[C]([C])=O;59.0481:[C]([C])[C][O];79.055:[C]([C])[C]1[C][C]1[C];81.0702:[C]([C])[C]1[C][C]1[C];92.0576:[C]([C])[C]1[C]C1([C])[C];93.0707:[C]([C])[C]1[C]C1([C])[C];95.0492:[C]1([C])[C]C([C][C]1)=O;95.0865:[C]([C])[C]1[C]C1([C])[C];97.1022:[C]([C])[C]1[C]C1([C])[C];105.0445:[C]1([C])[C]C(C(=[C])[C]1)=O;105.0697:[C]1[C]C([C])=[C][C][C][C]1;106.0406:[C]1([C])[C]C(C(=[C])[C]1)=O;107.0859:[C]([C][C][C])[C]1[C][C]1[C];111.0827:[C]([C])[C]1[C]C1([C])[C][O];119.0852:[C]([C][C][C])[C]1[C]C1([C])[C];121.1013:[C]([C][C][C])[C]1[C]C1([C])[C];123.1178:[C]([C][C][C])[C]1[C]C1([C])[C];125.0952:[C]([C])[C][C]1[C]C1([C])[C][O];131.0851:[C]1[C]C([C])=[C][C][C]2[C]1[C]2[C];133.1007:[C]1[C]C([C])=[C][C][C]2[C]1[C]2[C];135.08:C([C])([C])=C1C([C][C]([C])[C]1)=O;136.1213:[C]1[C]C([C])=[C][C]([C][C])[C][C]1;137.0939:C([C])([C])=C1C([C][C]([C])[C]1)=O;144.0913:[C]1[C]C([C])=[C][C][C]2[C]1C2([C])[C];145.1008:[C]1[C]C([C])=[C][C][C]2[C]1C2([C])[C];147.1185:[C]1[C]C([C])=[C][C][C]2[C]1C2([C])[C];158.107:[C]1[C]C([C])=[C][C]([C][C])[C]2[C]1[C]2[C];159.1169:[C]1[C]C([C])=[C][C]([C][C])[C]2[C]1[C]2[C];160.1199:[C]1[C]C([C])=[C][C]([C][C])[C]2[C]1[C]2[C];161.0953:[C]1[C][C]=C2C([C][C]([C])[C]2[C][C]1)=O;173.1335:[C]1[C]C([C])=[C][C]([C]([C])[C])[C]2[C]1[C]2[C];174.1391:[C]1[C]C([C])=[C][C]([C]([C])[C])[C]2[C]1[C]2[C];175.1121:[C]1[C]C([C])=C2C([C][C]([C])[C]2[C][C]1)=O;175.1487:[C]1[C]C([C])=[C][C]([C]([C])[C])[C]2[C]1[C]2[C];177.1282:[C]1[C]C([C])=C2C([C][C]([C])[C]2[C][C]1)=O;193.1595:[C]1[C]C([C])=[C][C]([C][C])[C]2[C]1C2([C])[C][O];199.1477:[C]1[C]C([C])=C2[C][C][C]([C])[C]2[C]3[C]1C3([C])[C];200.1528:[C]1[C]C([C])=C2[C][C][C]([C])[C]2[C]3[C]1C3([C])[C];201.1633:[C]1[C]C([C])=C2[C][C][C]([C])[C]2[C]3[C]1C3([C])[C];217.1594:[C]1[C]C([C])=C2C([C][C]([C])[C]2[C]3[C]1C3([C])[C])=O 234.161979944 CNP0288092 C15H22O2 43.0179:[C2H2O]+H+;59.0481:[C3H6O]+H+;79.055:[C6H8-H]+;81.0702:[C6H8]+H+;92.0576:[C7H10-2H]+;93.0707:[C7H10-H]+;95.0492:[C6H7O]+;95.0865:[C7H10]+H+;97.1022:[C7H10+2H]+H+;105.0445:[C7H7O-2H]+;105.0697:[C8H10-H]+;106.0406:[C7H7O-H]+;107.0859:[C8H11]+;111.0827:[C7H12O-H]+;119.0852:[C9H13-2H]+;121.1013:[C9H13]+;123.1178:[C9H13+H]+H+;125.0952:[C8H13O]+;131.0851:[C10H12-H]+;133.1007:[C10H12]+H+;135.08:[C9H12O-H]+;136.1213:[C10H14+H]+H+;137.0939:[C9H12O]+H+;144.0913:[C11H14-2H]+;145.1008:[C11H14-H]+;147.1185:[C11H14]+H+;158.107:[C12H16-2H]+;159.1169:[C12H16-H]+;160.1199:[C12H16]+;161.0953:[C11H13O]+;173.1335:[C13H18-H]+;174.1391:[C13H18]+;175.1121:[C12H16O-H]+;175.1487:[C13H18]+H+;177.1282:[C12H16O]+H+;193.1595:[C13H20O]+H+;199.1477:[C15H21-2H]+;200.1528:[C15H21-H]+;201.1633:[C15H21]+;217.1594:[C15H20O]+H+ UHFFFAOYSA XJNJKJKMYNGWRW 532.3307915728461 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0445_28.6;105.0697_93.2;106.0406_27.3;107.0859_233.1;111.0827_32.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;131.0851_93.2;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;144.0913_39.3;145.1008_36.6;147.1185_44.0;158.107_39.3;159.1169_999.0;160.1199_159.8;161.0953_32.6;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 40 63 722 722_CNP0288092 0.8656026409611862 0.7259067696260304 InChI=1S/C15H22O2/c1-10(9-16)12-4-6-15(3)7-5-14(17)11(2)13(15)8-12/h12,16H,1,4-9H2,2-3H3 696.0;448.0;1156.0;1044.0;1256.0;1156.0;1044.0;1056.0;1256.0;1244.0;1539.0;1144.0;1408.0;796.0;1244.0;1044.0;1144.0;1392.0;1508.0;1244.0;796.0;1044.0;696.0;1244.0;1044.0;1244.0;1144.0;1044.0;796.0;1156.0;1056.0;1044.0;1044.0;348.0;696.0;1303.0;1203.0;1103.0;360.0 2 43.0179:[C]([C])=O;59.0481:[C](=[C])[C][O];79.055:C(=[C])([C])[C]([C])[C];81.0702:[C][C][C]([C])[C]=[C];92.0576:[C][C][C]([C])C(=[C])[C];93.0707:[C][C][C]([C])C(=[C])[C];95.0492:C([C])(=[C][C])C([C])=O;95.0865:[C][C][C]([C])C(=[C])[C];97.1022:[C][C][C]([C])C(=[C])[C];105.0445:[C]1[C]C([C]=[C][C]1[C])=O;105.0697:[C]1[C][C]C([C])=[C][C]1[C];106.0406:[C]1[C]C([C]=[C][C]1[C])=O;107.0859:[C]1[C][C][C][C]C1([C])[C];111.0827:[C][C][C]([C])C(=[C])[C][O];119.0852:[C]1[C][C][C]C(=[C][C])[C]1[C];121.1013:[C]1[C][C][C]C(=[C][C])[C]1[C];123.1178:[C]1[C][C][C]C(=[C][C])[C]1[C];125.0952:[C]([C][C]C(=[C])[C][O])[C][C];131.0851:[C]1[C][C]([C][C]C1([C])[C])[C]=[C];133.1007:[C]1[C][C][C]C(=[C][C])C1([C])[C];135.08:[C]1[C]C(C([C])=[C]C1([C])[C])=O;136.1213:[C]1[C][C][C]C(=[C][C])C1([C])[C];137.0939:[C]1[C]C(C([C])=[C]C1([C])[C])=O;145.1008:[C]1[C][C]([C]C(=[C][C])[C]1[C])[C]=[C];147.1185:[C]1[C][C]([C]C(=[C][C])[C]1[C])[C]=[C];158.107:[C]1[C][C]([C]C(=[C][C])C1([C])[C])[C]=[C];159.1169:[C]1[C][C]([C]C(=[C][C])C1([C])[C])[C]=[C];160.1199:[C]1[C][C]([C]C(=[C][C])C1([C])[C])[C]=[C];161.0953:[C]1[C][C][C]C2=[C]C([C][C]C12[C])=O;173.1335:[C]1[C][C]([C]C(=[C][C])C1([C])[C])C(=[C])[C];174.1391:[C]1[C][C]([C]C(=[C][C])C1([C])[C])C(=[C])[C];175.1121:[C]1[C]C(C([C])=C([C][C][C]=[C])[C]1[C])=O;175.1487:[C]1[C][C]([C]C(=[C][C])C1([C])[C][C])[C]=[C];177.1282:[C]1[C][C][C]C2=C([C])C([C][C]C12[C])=O;193.1595:[C]1[C][C]([C]C(=[C][C])C1([C])[C])C(=[C])[C][O];199.1477:[C]1[C][C]([C]C2=C([C])[C][C][C]C12[C])C(=[C])[C];200.1528:[C]1[C][C]([C]C2=C([C])[C][C][C]C12[C])C(=[C])[C];201.1633:[C]1[C][C]([C]C2=C([C])[C][C][C]C12[C])C(=[C])[C];217.1594:[C]1[C][C]([C]C2=C([C])C([C][C]C12[C])=O)C(=[C])[C] 234.161979944 CNP0144315 C15H22O2 43.0179:[C2H2O]+H+;59.0481:[C3H5O+H]+H+;79.055:[C6H8-H]+;81.0702:[C6H9]+;92.0576:[C7H10-2H]+;93.0707:[C7H10-H]+;95.0492:[C6H7O]+;95.0865:[C7H10]+H+;97.1022:[C7H10+2H]+H+;105.0445:[C7H7O-2H]+;105.0697:[C8H10-H]+;106.0406:[C7H7O-H]+;107.0859:[C8H12-H]+;111.0827:[C7H12O-H]+;119.0852:[C9H13-2H]+;121.1013:[C9H13]+;123.1178:[C9H13+H]+H+;125.0952:[C8H13O]+;131.0851:[C10H13-2H]+;133.1007:[C10H15-2H]+;135.08:[C9H12O-H]+;136.1213:[C10H15]+H+;137.0939:[C9H12O]+H+;145.1008:[C11H15-2H]+;147.1185:[C11H15]+;158.107:[C12H16-2H]+;159.1169:[C12H16-H]+;160.1199:[C12H16]+;161.0953:[C11H14O-H]+;173.1335:[C13H18-H]+;174.1391:[C13H18]+;175.1121:[C12H15O]+;175.1487:[C13H19]+;177.1282:[C12H17O]+;193.1595:[C13H20O]+H+;199.1477:[C15H21-2H]+;200.1528:[C15H21-H]+;201.1633:[C15H21]+;217.1594:[C15H20O]+H+ UHFFFAOYSA PPEAYEMIWAFAFB 532.1295938786328 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0445_28.6;105.0697_93.2;106.0406_27.3;107.0859_233.1;111.0827_32.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;131.0851_93.2;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;145.1008_36.6;147.1185_44.0;158.107_39.3;159.1169_999.0;160.1199_159.8;161.0953_32.6;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 39 63 722 722_CNP0144315 0.865412955266734 0.7251905270386219 InChI=1S/C15H22O2/c1-14(2)9-3-4-10-8-17-13(16)11-5-6-12(14)15(10,11)7-9/h4,9,11-13,16H,3,5-8H2,1-2H3 1056.0;1504.0;1392.0;1392.0;1504.0;1404.0;1404.0;1504.0;1392.0;1392.0;1492.0;1404.0;1492.0;1392.0;1392.0;1404.0;1492.0;1392.0;1392.0;1504.0;1856.0;1392.0;1244.0;1144.0;1044.0;1044.0;1256.0;796.0;696.0;1056.0;696.0;1256.0;1504.0;1280.0;1180.0;1080.0;360.0 2 43.0179:O([C])[C];59.0481:[C]([C])[C][O];79.055:[C]=1[C][C][C][C][C]1;81.0702:[C]1[C][C][C]([C])[C]1;91.0546:[C]=1[C][C][C][C]C1[C];92.0576:[C]=1[C][C][C][C]C1[C];93.0707:[C]=1[C][C][C][C]C1[C];95.0492:[C]([C][C][C])=[C][C][O];95.0865:[C]1[C][C][C]C1([C])[C];97.1022:[C]([C])C([C])([C])[C][C];107.0859:[C]1([C])[C][C][C]C1([C])[C];111.0827:[C]1[C][C]([C][O])[C]([C])[C]1;119.0852:[C]=1[C][C]([C][C][C]1)[C]([C])[C];121.1013:[C]=1[C][C]([C][C][C]1)[C]([C])[C];123.1178:[C]1([C])[C][C][C]([C])C1([C])[C];125.0952:[C]([C][C][C]([C])[C])=[C][C][O];131.0851:[C]=1[C][C][C]C2([C]1)[C][C][C][C]2;133.1007:[C]1([C])[C][C]([C]=[C])[C]C1([C])[C];136.1213:[C]1[C][C][C]2[C][C]C([C])([C])[C]12;137.0939:[C]1[C][C]([C][O])[C][C]1[C]([C])[C];145.1008:[C]1[C][C]C2([C][C]C([C])([C])[C]12)[C];147.1185:[C]1([C])[C][C]([C]=[C])[C]([C])C1([C])[C];157.1013:[C]=1[C][C]2[C]C3([C]1)[C][C][C][C]3[C]2[C];158.107:[C]=1[C][C]2[C]C3([C]1)[C][C][C][C]3[C]2[C];159.1169:[C]=1[C][C]2[C]C3([C]1)[C][C][C][C]3[C]2[C];160.1199:[C]=1[C][C]2[C]C3([C]1)[C][C][C][C]3[C]2[C];171.1167:[C]=1[C][C]2[C]C3(C1[C])[C][C][C][C]3[C]2[C];173.1335:[C]=1[C][C]2[C]C3([C]1)[C][C][C][C]3C2([C])[C];174.1391:[C]=1[C][C]2[C]C3([C]1)[C][C][C][C]3C2([C])[C];175.1121:[C]=1[C][C][C]C23C1[C]O[C][C]3[C][C][C]2;175.1487:[C]=1[C][C]2[C]C3([C]1)[C][C][C][C]3C2([C])[C];177.1282:[C]=1[C][C][C]C23C1[C]O[C][C]3[C][C][C]2;193.1595:[C]([C])[C]1C([C])([C])[C]([C])[C][C]1C(=[C])[C][O];199.1477:[C]=1[C][C]2[C]C3(C1[C])[C]([C][C][C]3C2([C])[C])[C];200.1528:[C]=1[C][C]2[C]C3(C1[C])[C]([C][C][C]3C2([C])[C])[C];201.1633:[C]=1[C][C]2[C]C3(C1[C])[C]([C][C][C]3C2([C])[C])[C];217.1594:[C]=1[C][C]2[C]C34C1[C]O[C][C]4[C][C][C]3C2([C])[C] 234.161979944 CNP0425668 C15H22O2 43.0179:[C2H2O]+H+;59.0481:[C3H5O+H]+H+;79.055:[C6H6]+H+;81.0702:[C6H8]+H+;91.0546:[C7H8-H]+;92.0576:[C7H8]+;93.0707:[C7H8]+H+;95.0492:[C6H8O-H]+;95.0865:[C7H10]+H+;97.1022:[C7H12]+H+;107.0859:[C8H12-H]+;111.0827:[C7H10O]+H+;119.0852:[C9H12-H]+;121.1013:[C9H12]+H+;123.1178:[C9H14]+H+;125.0952:[C8H12O]+H+;131.0851:[C10H12-H]+;133.1007:[C10H13]+;136.1213:[C10H15]+H+;137.0939:[C9H14O-H]+;145.1008:[C11H15-2H]+;147.1185:[C11H15]+;157.1013:[C12H15-2H]+;158.107:[C12H15-H]+;159.1169:[C12H15]+;160.1199:[C12H15]+H+;171.1167:[C13H17-2H]+;173.1335:[C13H18-H]+;174.1391:[C13H18]+;175.1121:[C12H14O]+H+;175.1487:[C13H18]+H+;177.1282:[C12H14O+2H]+H+;193.1595:[C13H19O+H]+H+;199.1477:[C15H21-2H]+;200.1528:[C15H21-H]+;201.1633:[C15H21]+;217.1594:[C15H20O]+H+ UHFFFAOYSA PVQQKZKDAUBDLC 531.6045486619411 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;107.0859_233.1;111.0827_32.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;131.0851_93.2;133.1007_126.5;136.1213_32.0;137.0939_28.6;145.1008_36.6;147.1185_44.0;157.1013_239.8;158.107_39.3;159.1169_999.0;160.1199_159.8;171.1167_42.0;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 37 63 722 722_CNP0425668 0.8668577166385718 0.7250527107073479 InChI=1S/C15H22O2/c1-10-4-6-12-13(15(12,2)3)8-11(9-16)5-7-14(10)17/h8-9,12-14,17H,1,4-7H2,2-3H3 796.0;696.0;1156.0;796.0;1244.0;1144.0;1044.0;1044.0;796.0;696.0;1244.0;1244.0;1144.0;1044.0;796.0;1244.0;796.0;696.0;1144.0;1156.0;796.0;960.0;696.0;1244.0;1044.0;1639.0;1244.0;1144.0;1044.0;1244.0;1144.0;796.0;1044.0;696.0;896.0;1203.0;1103.0;1103.0;360.0 2 43.0179:[C]([C])[O];59.0481:[C]([C])[C][O];79.055:[C]([C])[C]C(=[C])[C];81.0702:[C]1([C])[C]C1([C])[C];91.0546:[C]=[C][C]1[C]C1([C])[C];92.0576:[C]=[C][C]1[C]C1([C])[C];93.0707:[C]=[C][C]1[C]C1([C])[C];95.0492:[C][C]C(=[C][C])[C]=O;95.0865:[C]([C])[C]1[C]C1([C])[C];97.1022:[C]([C])[C]1[C]C1([C])[C];105.0445:[C](=[C][C]1[C][C]1[C])[C]=O;105.0697:[C]=[C][C]1[C]([C])C1([C])[C];106.0406:[C](=[C][C]1[C][C]1[C])[C]=O;107.0859:[C]=[C][C]1[C]([C])C1([C])[C];111.0827:[C][C]C(=[C])[C]([C][C])[O];119.0852:[C][C][C]=[C][C]1[C]C1([C])[C];121.1013:[C]([C][C]=[C])[C]1[C]C1([C])[C];123.1178:[C]([C][C]=[C])[C]1[C]C1([C])[C];125.0952:[C]([C][C]=[C])[C](C(=[C])[C])[O];133.1007:[C]([C]C(=[C])[C])[C]1[C]C1([C])[C];135.08:[C](=[C][C]1[C]([C])C1([C])[C])[C]=O;136.1213:[C]([C][C]=[C])[C]1[C]([C])C1([C])[C];137.0939:[C](=[C][C]1[C]([C])C1([C])[C])[C]=O;145.1008:[C]([C][C]=[C])[C]1[C]([C]=[C])C1([C])[C];147.1185:[C]([C][C]=[C])[C]1[C]([C]=[C])C1([C])[C];158.107:[C]([C][C]=[C])[C]1[C]([C]=[C][C])C1([C])[C];159.1169:[C]([C][C]=[C])[C]1[C]([C]=[C][C])C1([C])[C];160.1199:[C]([C][C]=[C])[C]1[C]([C]=[C][C])C1([C])[C];161.0953:[C]([C][C]=[C])[C]1[C]([C]=[C][C]=O)[C]1[C];173.1335:[C]([C][C]=[C])[C]1[C]([C]=[C][C][C])C1([C])[C];174.1391:[C]([C][C]=[C])[C]1[C]([C]=[C][C][C])C1([C])[C];175.1121:[C]([C][C]=[C])[C]1[C]([C]=[C][C]=O)C1([C])[C];175.1487:[C]([C][C]=[C])[C]1[C]([C]=[C][C][C])C1([C])[C];177.1282:[C]([C][C]=[C])[C]1[C]([C]=[C][C]=O)C1([C])[C];193.1595:[C]1[C]C(=[C])[C]([C][C][C]=[C][C]2[C]1[C]2[C])[O];199.1477:[C]1[C]C(=[C])[C][C][C]C(=[C][C]2[C]1C2([C])[C])[C];200.1528:[C]1[C]C(=[C])[C][C][C]C(=[C][C]2[C]1C2([C])[C])[C];201.1633:[C]1[C]C(=[C])[C][C][C]C(=[C][C]2[C]1C2([C])[C])[C];217.1594:[C]1[C]C(=[C])[C][C][C]C(=[C][C]2[C]1C2([C])[C])[C]=O 234.161979944 CNP0218103 C15H22O2 43.0179:[C2H4O-H]+;59.0481:[C3H6O]+H+;79.055:[C6H8-H]+;81.0702:[C6H10-H]+;91.0546:[C7H9-2H]+;92.0576:[C7H9-H]+;93.0707:[C7H9]+;95.0492:[C6H7O]+;95.0865:[C7H12-H]+;97.1022:[C7H12]+H+;105.0445:[C7H7O-2H]+;105.0697:[C8H11-2H]+;106.0406:[C7H7O-H]+;107.0859:[C8H11]+;111.0827:[C7H12O-H]+;119.0852:[C9H13-2H]+;121.1013:[C9H14-H]+;123.1178:[C9H14]+H+;125.0952:[C8H11O+H]+H+;133.1007:[C10H14-H]+;135.08:[C9H12O-H]+;136.1213:[C10H15]+H+;137.0939:[C9H12O]+H+;145.1008:[C11H15-2H]+;147.1185:[C11H15]+;158.107:[C12H16-2H]+;159.1169:[C12H17-2H]+;160.1199:[C12H17-H]+;161.0953:[C11H13O]+;173.1335:[C13H19-2H]+;174.1391:[C13H19-H]+;175.1121:[C12H16O-H]+;175.1487:[C13H19]+;177.1282:[C12H16O]+H+;193.1595:[C13H18O+2H]+H+;199.1477:[C15H20-H]+;200.1528:[C15H20]+;201.1633:[C15H20]+H+;217.1594:[C15H20O]+H+ UHFFFAOYSA SMLLTPJHIAAVDS 531.5035217099147 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0445_28.6;105.0697_93.2;106.0406_27.3;107.0859_233.1;111.0827_32.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;145.1008_36.6;147.1185_44.0;158.107_39.3;159.1169_999.0;160.1199_159.8;161.0953_32.6;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 39 63 722 722_CNP0218103 0.8653668114419887 0.7250450207490917 InChI=1S/C15H22O2/c1-8(2)14-12(16)6-5-9(3)11-7-13(17)10(4)15(11)14/h9,11,13,17H,5-7H2,1-4H3 696.0;1060.0;1056.0;1256.0;1592.0;1492.0;1392.0;796.0;1439.0;1639.0;1156.0;1508.0;1056.0;696.0;1156.0;1056.0;1256.0;696.0;1156.0;1056.0;1044.0;1156.0;796.0;1903.0;1703.0;1256.0;1156.0;1056.0;1056.0;1156.0;1056.0;972.0;1056.0;796.0;696.0;1203.0;1103.0;1103.0;360.0 2 43.0179:[C]([C])=O;59.0481:[C]([C])[C][O];79.055:C=1([C])[C][C][C][C]1;81.0702:C=1([C])[C][C][C][C]1;91.0546:C([C])([C])=[C][C]=[C][C];92.0576:C([C])([C])=[C][C]=[C][C];93.0707:C([C])([C])=[C][C]=[C][C];95.0492:C([C])([C])=[C]C([C])=O;95.0865:[C]([C])[C][C]=C([C])[C];97.1022:[C]([C])[C][C]=C([C])[C];105.0697:[C]([C])[C]1[C][C]C([C])=[C]1;106.0406:C=1([C])[C]([C][C]C1[C])[O];107.0859:[C]([C])[C]1[C][C]C([C])=[C]1;111.0827:[C]([C])C([C]=C([C])[C])=O;119.0852:[C]([C])([C])[C]1[C][C]C([C])=[C]1;121.1013:[C]([C])([C])[C]1[C][C]C([C])=[C]1;123.1178:[C]([C])([C])[C]1[C][C]C([C])=[C]1;125.0952:[C]([C])[C]1[C][C](C([C])=[C]1)[O];131.0851:C([C])([C])=[C]C1=C([C])[C][C][C]1;133.1007:C([C])([C])=[C]C1=C([C])[C][C][C]1;135.08:[C]([C])=[C]C1=C([C])[C]([C][C]1)[O];136.1213:[C][C][C]([C])[C]1[C][C]C([C])=[C]1;137.0939:[C]([C])([C])[C]1[C][C](C([C])=[C]1)[O];145.1008:[C]1[C][C]([C])[C][C]C(=C([C])[C])[C]1;147.1185:[C]1[C][C]([C])[C][C]C(=C([C])[C])[C]1;158.107:C([C])([C])=[C]C1=C([C])[C][C][C]1[C][C];159.1169:C([C])([C])=[C]C1=C([C])[C][C][C]1[C][C];160.1199:C([C])([C])=[C]C1=C([C])[C][C][C]1[C][C];161.0953:C([C])([C])=C([C]=O)C1=C([C])[C][C][C]1;173.1335:C([C])([C])=[C]C1=C([C])[C][C][C]1[C]([C])[C];174.1391:C([C])([C])=[C]C1=C([C])[C][C][C]1[C]([C])[C];175.1121:[C]1[C][C]([C])[C]2[C][C]C([C])=C2[C]C1=O;175.1487:C([C])([C])=[C]C1=C([C])[C][C][C]1[C]([C])[C];177.1282:C([C])([C])=[C]C1=C([C])[C]([C][C]1[C][C])[O];193.1595:C([C])([C])=[C]C1=C([C])[C]([C][C]1[C]([C])[C])[O];199.1477:[C]1[C][C]([C])[C]2[C][C]C([C])=C2C(=C([C])[C])[C]1;200.1528:[C]1[C][C]([C])[C]2[C][C]C([C])=C2C(=C([C])[C])[C]1;201.1633:[C]1[C][C]([C])[C]2[C][C]C([C])=C2C(=C([C])[C])[C]1;217.1594:[C]1[C][C]([C])[C]2[C][C]C([C])=C2C(=C([C])[C])C1=O 234.161979944 CNP0124560 C15H22O2 43.0179:[C2H2O]+H+;59.0481:[C3H5O+H]+H+;79.055:[C6H6]+H+;81.0702:[C6H6+2H]+H+;91.0546:[C7H9-2H]+;92.0576:[C7H9-H]+;93.0707:[C7H9]+;95.0492:[C6H8O-H]+;95.0865:[C7H10]+H+;97.1022:[C7H10+2H]+H+;105.0697:[C8H10-H]+;106.0406:[C7H8O-2H]+;107.0859:[C8H10]+H+;111.0827:[C7H10O]+H+;119.0852:[C9H12-H]+;121.1013:[C9H12]+H+;123.1178:[C9H12+2H]+H+;125.0952:[C8H12O]+H+;131.0851:[C10H12-H]+;133.1007:[C10H12]+H+;135.08:[C9H11O]+;136.1213:[C10H14+H]+H+;137.0939:[C9H14O-H]+;145.1008:[C11H15-2H]+;147.1185:[C11H15]+;158.107:[C12H16-2H]+;159.1169:[C12H16-H]+;160.1199:[C12H16]+;161.0953:[C11H12O]+H+;173.1335:[C13H18-H]+;174.1391:[C13H18]+;175.1121:[C12H14O]+H+;175.1487:[C13H18]+H+;177.1282:[C12H18O-H]+;193.1595:[C13H20O]+H+;199.1477:[C15H20-H]+;200.1528:[C15H20]+;201.1633:[C15H20]+H+;217.1594:[C15H20O]+H+ UHFFFAOYSA BZTZLJRCICGEAO 531.4978845474924 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0697_93.2;106.0406_27.3;107.0859_233.1;111.0827_32.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;131.0851_93.2;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;145.1008_36.6;147.1185_44.0;158.107_39.3;159.1169_999.0;160.1199_159.8;161.0953_32.6;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 39 63 722 722_CNP0124560 0.8651677960055039 0.7237222137871858 InChI=1S/C15H22O2/c1-10(9-16)12-4-5-13-7-14(17)6-11(2)15(13,3)8-12/h7,11-12,16H,1,4-6,8-9H2,2-3H3 696.0;448.0;1156.0;1044.0;1256.0;1156.0;1044.0;1056.0;1256.0;1244.0;1244.0;1144.0;1044.0;796.0;1408.0;1308.0;1308.0;1144.0;1244.0;1044.0;796.0;1044.0;696.0;1256.0;1156.0;1056.0;1244.0;1144.0;796.0;1156.0;1056.0;1044.0;1044.0;348.0;696.0;1303.0;1203.0;1103.0;360.0 2 43.0179:[C]([C])=O;59.0481:[C](=[C])[C][O];79.055:C(=[C])([C])[C]([C])[C];81.0702:[C][C][C]([C])[C]=[C];92.0576:[C][C][C]([C])C(=[C])[C];93.0707:[C][C][C]([C])C(=[C])[C];95.0492:[C]([C])[C]=[C]C([C])=O;95.0865:[C][C][C]([C])C(=[C])[C];97.1022:[C][C][C]([C])C(=[C])[C];105.0445:[C]1[C]C([C]=[C][C]1[C])=O;105.0697:[C]1[C][C][C][C]([C])C1=[C];106.0406:[C]1[C]C([C]=[C][C]1[C])=O;107.0859:[C]1[C][C][C][C]([C])C1=[C];111.0827:[C][C][C]([C])C(=[C])[C][O];119.0852:[C]1[C][C]([C][C]([C])[C]1)[C]=[C];121.1013:[C]1[C][C]([C][C]([C])[C]1)[C]=[C];123.1178:[C]1[C][C][C]C([C])([C][C])[C]1;125.0952:[C]([C][C]C(=[C])[C][O])[C]=[C];131.0851:[C]1[C][C]([C][C]([C])C1=[C])[C]=[C];133.1007:[C]1[C][C]([C][C]([C])C1=[C])[C]=[C];135.08:[C]1([C])[C]C([C]=C([C])[C]1[C])=O;136.1213:[C]1[C][C][C]C([C])([C][C])C1=[C];137.0939:[C]1([C])[C]C([C]=C([C])[C]1[C])=O;144.0913:[C]1[C][C]([C][C]([C])C1=[C])C(=[C])[C];145.1008:[C]1[C][C]([C][C]([C])C1=[C])C(=[C])[C];147.1185:[C]1[C][C]([C][C]([C])C1=[C])C(=[C])[C];159.1169:[C]1[C][C]([C]C([C])([C][C])C1=[C])[C]=[C];160.1199:[C]1[C][C]([C]C([C])([C][C])C1=[C])[C]=[C];161.0953:[C]1[C][C][C]C2([C])[C][C]C([C]=C12)=O;173.1335:[C]1[C][C]([C]C([C])([C][C])C1=[C])C(=[C])[C];174.1391:[C]1[C][C]([C]C([C])([C][C])C1=[C])C(=[C])[C];175.1121:[C]1[C][C]([C][C]([C])C1=[C]C([C])=O)[C]=[C];175.1487:[C]1[C][C]([C]C([C])([C]([C])[C])C1=[C])[C]=[C];177.1282:[C]1[C][C][C]C2([C])[C]([C])[C]C([C]=C12)=O;193.1595:[C]1[C][C]([C]C([C])([C][C])C1=[C])C(=[C])[C][O];199.1477:[C]1[C][C]([C]C2([C])[C]([C])[C][C][C]=C12)C(=[C])[C];200.1528:[C]1[C][C]([C]C2([C])[C]([C])[C][C][C]=C12)C(=[C])[C];201.1633:[C]1[C][C]([C]C2([C])[C]([C])[C][C][C]=C12)C(=[C])[C];217.1594:[C]1[C][C]([C]C2([C])[C]([C])[C]C([C]=C12)=O)C(=[C])[C] 234.161979944 CNP0176998 C15H22O2 43.0179:[C2H2O]+H+;59.0481:[C3H5O+H]+H+;79.055:[C6H8-H]+;81.0702:[C6H9]+;92.0576:[C7H10-2H]+;93.0707:[C7H10-H]+;95.0492:[C6H7O]+;95.0865:[C7H10]+H+;97.1022:[C7H10+2H]+H+;105.0445:[C7H7O-2H]+;105.0697:[C8H11-2H]+;106.0406:[C7H7O-H]+;107.0859:[C8H11]+;111.0827:[C7H12O-H]+;119.0852:[C9H12-H]+;121.1013:[C9H12]+H+;123.1178:[C9H14]+H+;125.0952:[C8H11O+H]+H+;131.0851:[C10H13-2H]+;133.1007:[C10H13]+;135.08:[C9H12O-H]+;136.1213:[C10H15]+H+;137.0939:[C9H12O]+H+;144.0913:[C11H14-2H]+;145.1008:[C11H14-H]+;147.1185:[C11H14]+H+;159.1169:[C12H17-2H]+;160.1199:[C12H17-H]+;161.0953:[C11H14O-H]+;173.1335:[C13H18-H]+;174.1391:[C13H18]+;175.1121:[C12H15O]+;175.1487:[C13H19]+;177.1282:[C12H17O]+;193.1595:[C13H20O]+H+;199.1477:[C15H21-2H]+;200.1528:[C15H21-H]+;201.1633:[C15H21]+;217.1594:[C15H20O]+H+ UHFFFAOYSA AZDUDOOVVZKDCK 530.5281942775126 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0445_28.6;105.0697_93.2;106.0406_27.3;107.0859_233.1;111.0827_32.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;131.0851_93.2;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;144.0913_39.3;145.1008_36.6;147.1185_44.0;159.1169_999.0;160.1199_159.8;161.0953_32.6;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 39 63 722 722_CNP0176998 0.8643947454838947 0.7232300950634969 InChI=1S/C15H22O2/c1-15(2)13-7-6-11(9-16)4-3-5-12(10-17)8-14(13)15/h4,8,10,13-14,16H,3,5-7,9H2,1-2H3 960.0;1060.0;1156.0;796.0;1244.0;1144.0;1044.0;960.0;796.0;696.0;1144.0;1244.0;1044.0;1044.0;796.0;1144.0;1044.0;1144.0;1144.0;1508.0;1144.0;796.0;1044.0;696.0;1508.0;1156.0;1520.0;1256.0;1044.0;796.0;696.0;1044.0;696.0;796.0;896.0;1303.0;1203.0;1103.0;360.0 2 43.0179:[C][C][O];59.0481:[C]([C])[C][O];79.055:[C]([C])=C([C][C])[C];81.0702:[C]1([C])[C]C1([C])[C];91.0546:[C]=[C][C]1[C]C1([C])[C];92.0576:[C]=[C][C]1[C]C1([C])[C];93.0707:[C]=[C][C]1[C]C1([C])[C];95.0492:[C][C][C]C(=[C])[C]=O;95.0865:[C]([C])[C]1[C]C1([C])[C];97.1022:[C]([C])[C]1[C]C1([C])[C];105.0445:[C]([C][C]C(=[C])[C]=O)=[C];105.0697:[C]([C])=[C][C]1[C]C1([C])[C];106.0406:[C]([C][C]C(=[C])[C]=O)=[C];107.0859:[C]([C])=[C][C]1[C]C1([C])[C];111.0827:[C]([C][C])=C([C][C])[C][O];119.0852:[C]([C][C]=[C])[C]1[C]C1([C])[C];121.1013:[C]([C])[C]=[C][C]1[C]C1([C])[C];123.1178:[C]([C])[C]=[C][C]1[C]C1([C])[C];125.0952:[C]([C][C][C]=[C])=C([C])[C][O];131.0851:[C]([C][C]=[C])[C]1[C]([C])C1([C])[C];133.1007:[C]([C])=[C][C][C][C]1[C]C1([C])[C];135.08:C([C])(=[C][C]1[C]C1([C])[C])[C]=O;136.1213:[C]([C])[C]=[C][C]1[C]([C])C1([C])[C];137.0939:C([C])(=[C][C]1[C]C1([C])[C])[C]=O;145.1008:[C]([C])=[C][C][C][C]1[C]([C])C1([C])[C];147.1185:[C]([C])=C([C][C][C]1[C]C1([C])[C])[C];159.1169:[C]([C])=C([C][C][C]1[C]([C])C1([C])[C])[C];160.1199:[C]([C][C])=C([C][C][C]1[C]C1([C])[C])[C];161.0953:[C]=1[C][C]C(=[C][C][C][C][C][C]1)[C]=O;173.1335:[C]=1[C][C][C]=[C][C]2[C]([C][C][C]1)C2([C])[C];174.1391:[C]=1[C][C][C]=[C][C]2[C]([C][C][C]1)C2([C])[C];175.1121:[C]([C][C]=[C])[C]1[C]([C]=[C][C]=O)C1([C])[C];175.1487:[C]=1[C][C][C]=[C][C]2[C]([C][C][C]1)C2([C])[C];177.1282:[C]([C])C(=[C][C]1[C]([C][C])C1([C])[C])[C]=O;193.1595:[C]=1[C][C][C]=[C][C]2[C]([C][C]C1[C][O])[C]2[C];199.1477:[C]=1[C][C]C(=[C][C]2[C]([C][C]C1[C])C2([C])[C])[C];200.1528:[C]=1[C][C]C(=[C][C]2[C]([C][C]C1[C])C2([C])[C])[C];201.1633:[C]=1[C][C]C(=[C][C]2[C]([C][C]C1[C])C2([C])[C])[C];217.1594:[C]=1[C][C]C(=[C][C]2[C]([C][C]C1[C])C2([C])[C])[C]=O 234.161979944 CNP0135346 C15H22O2 43.0179:[C2H3O]+;59.0481:[C3H5O+H]+H+;79.055:[C6H8-H]+;81.0702:[C6H10-H]+;91.0546:[C7H9-2H]+;92.0576:[C7H9-H]+;93.0707:[C7H9]+;95.0492:[C6H7O]+;95.0865:[C7H12-H]+;97.1022:[C7H12]+H+;105.0445:[C7H6O-H]+;105.0697:[C8H11-2H]+;106.0406:[C7H6O]+;107.0859:[C8H11]+;111.0827:[C7H12O-H]+;119.0852:[C9H12-H]+;121.1013:[C9H13]+;123.1178:[C9H13+H]+H+;125.0952:[C8H11O+H]+H+;131.0851:[C10H13-2H]+;133.1007:[C10H14-H]+;135.08:[C9H12O-H]+;136.1213:[C10H15]+H+;137.0939:[C9H12O]+H+;145.1008:[C11H15-2H]+;147.1185:[C11H16-H]+;159.1169:[C12H17-2H]+;160.1199:[C12H18-2H]+;161.0953:[C11H13O]+;173.1335:[C13H18-H]+;174.1391:[C13H18]+;175.1121:[C12H14O]+H+;175.1487:[C13H18]+H+;177.1282:[C12H18O-H]+;193.1595:[C13H18O+2H]+H+;199.1477:[C15H21-2H]+;200.1528:[C15H21-H]+;201.1633:[C15H21]+;217.1594:[C15H20O]+H+ UHFFFAOYSA DCUGGRWBFRMHPX 530.1674441818611 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0445_28.6;105.0697_93.2;106.0406_27.3;107.0859_233.1;111.0827_32.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;131.0851_93.2;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;145.1008_36.6;147.1185_44.0;159.1169_999.0;160.1199_159.8;161.0953_32.6;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 39 63 722 722_CNP0135346 0.8641045033974254 0.722963658054666 InChI=1S/C15H22O2/c1-8-4-5-11-14(15(11,3)7-16)13-9(2)12(17)6-10(8)13/h6,8-9,11,13-14,16H,4-5,7H2,1-3H3 1044.0;696.0;1144.0;1044.0;1256.0;1156.0;696.0;1056.0;1256.0;1244.0;1539.0;1144.0;1144.0;796.0;1492.0;1156.0;1056.0;1044.0;1508.0;1308.0;796.0;1508.0;696.0;1244.0;1144.0;1044.0;1256.0;1156.0;1056.0;1044.0;1144.0;1044.0;796.0;1044.0;696.0;960.0;1303.0;1203.0;1103.0;360.0 2 43.0179:[C][C][O];59.0481:[C]([C])[C][O];79.055:[C]([C])[C]1[C][C]1[C];81.0702:[C]([C])[C]1[C][C]1[C];92.0576:[C]([C])[C]1[C]C1([C])[C];93.0707:[C]([C])[C]1[C]C1([C])[C];95.0492:[C]1([C])C([C]=[C][C]1)=O;95.0865:[C]([C])[C]1[C]C1([C])[C];97.1022:[C]([C])[C]1[C]C1([C])[C];105.0445:[C]1([C])C([C]=C([C])[C]1)=O;105.0697:[C]([C])C1=[C][C][C]([C])[C]1;106.0406:[C]1([C])C([C]=C([C])[C]1)=O;107.0859:[C]([C][C][C])[C]1[C][C]1[C];111.0827:[C]([C])[C]1[C]C1([C])[C][O];119.0852:[C]1[C][C]([C])C(=[C])[C][C][C]1;121.1013:[C]([C][C][C])[C]1[C]C1([C])[C];123.1178:[C]([C][C][C])[C]1[C]C1([C])[C];125.0952:[C]([C][C])[C]1[C]C1([C])[C][O];131.0851:[C]1[C][C]([C])[C][C][C]2[C]1[C]2[C];133.1007:[C]1[C][C]([C])[C][C][C]2[C]1[C]2[C];135.08:[C]([C])([C])C1=[C]C([C]([C])[C]1)=O;136.1213:[C]1[C][C]([C])[C][C][C]2[C]1[C]2[C];137.0939:[C]([C])([C])C1=[C]C([C]([C])[C]1)=O;144.0913:[C]1[C][C]([C])C(=[C])[C][C]2[C]1[C]2[C];145.1008:[C]1[C][C]([C])C(=[C])[C][C]2[C]1[C]2[C];147.1185:[C]1[C][C]([C])C(=[C])[C][C]2[C]1[C]2[C];158.107:[C]1[C][C]([C])C(=[C])[C][C]2[C]1C2([C])[C];159.1169:[C]1[C][C]([C])C(=[C])[C][C]2[C]1C2([C])[C];160.1199:[C]1[C][C]([C])C(=[C])[C][C]2[C]1C2([C])[C];161.0953:[C]1[C][C]C2=[C]C([C]([C])[C]2[C][C]1)=O;173.1335:[C]1[C][C]([C])C(=[C])[C]([C][C])[C]2[C]1[C]2[C];174.1391:[C]1[C][C]([C])C(=[C])[C]([C][C])[C]2[C]1[C]2[C];175.1121:[C]1[C][C]([C])C2=[C]C([C]([C])[C]2[C][C]1)=O;175.1487:[C]1[C][C]([C])C(=[C])[C]([C][C])[C]2[C]1[C]2[C];177.1282:[C]1[C][C]([C])C2=[C]C([C]([C])[C]2[C][C]1)=O;193.1595:[C]1[C][C]([C])[C][C]([C][C])[C]2[C]1C2([C])[C][O];199.1477:[C]1[C][C]([C])C2=[C][C][C]([C])[C]2[C]3[C]1C3([C])[C];200.1528:[C]1[C][C]([C])C2=[C][C][C]([C])[C]2[C]3[C]1C3([C])[C];201.1633:[C]1[C][C]([C])C2=[C][C][C]([C])[C]2[C]3[C]1C3([C])[C];217.1594:[C]1[C][C]([C])C2=[C]C([C]([C])[C]2[C]3[C]1C3([C])[C])=O 234.161979944 CNP0434123 C15H22O2 43.0179:[C2H3O]+;59.0481:[C3H6O]+H+;79.055:[C6H8-H]+;81.0702:[C6H8]+H+;92.0576:[C7H10-2H]+;93.0707:[C7H10-H]+;95.0492:[C6H6O]+H+;95.0865:[C7H10]+H+;97.1022:[C7H10+2H]+H+;105.0445:[C7H7O-2H]+;105.0697:[C8H10-H]+;106.0406:[C7H7O-H]+;107.0859:[C8H12-H]+;111.0827:[C7H12O-H]+;119.0852:[C9H12-H]+;121.1013:[C9H14-H]+;123.1178:[C9H14]+H+;125.0952:[C8H13O]+;131.0851:[C10H13-2H]+;133.1007:[C10H13]+;135.08:[C9H12O-H]+;136.1213:[C10H13+2H]+H+;137.0939:[C9H12O]+H+;144.0913:[C11H14-2H]+;145.1008:[C11H14-H]+;147.1185:[C11H14]+H+;158.107:[C12H16-2H]+;159.1169:[C12H16-H]+;160.1199:[C12H16]+;161.0953:[C11H13O]+;173.1335:[C13H18-H]+;174.1391:[C13H18]+;175.1121:[C12H16O-H]+;175.1487:[C13H18]+H+;177.1282:[C12H16O]+H+;193.1595:[C13H21O]+;199.1477:[C15H21-2H]+;200.1528:[C15H21-H]+;201.1633:[C15H21]+;217.1594:[C15H20O]+H+ UHFFFAOYSA SPWVRCPZVAYVRO 529.9721311978309 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0445_28.6;105.0697_93.2;106.0406_27.3;107.0859_233.1;111.0827_32.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;131.0851_93.2;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;144.0913_39.3;145.1008_36.6;147.1185_44.0;158.107_39.3;159.1169_999.0;160.1199_159.8;161.0953_32.6;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 40 63 722 722_CNP0434123 0.8636523517280829 0.7224613464999275 InChI=1S/C15H22O2/c1-9(2)11-5-7-15(4)8-6-12(16)10(3)13(15)14(11)17/h11,14,17H,1,5-8H2,2-4H3 696.0;1144.0;1056.0;796.0;1256.0;1156.0;1056.0;1244.0;1156.0;1592.0;1244.0;1539.0;1144.0;1439.0;796.0;1539.0;1439.0;1392.0;1308.0;1520.0;1320.0;796.0;1492.0;696.0;1520.0;1320.0;1256.0;1156.0;1056.0;1156.0;1156.0;1056.0;708.0;1056.0;796.0;696.0;1203.0;1103.0;1103.0;360.0 2 43.0179:[C]([C])=O;59.0481:[C]([C])[C][O];79.055:C(=[C])([C])[C]([C])[C];81.0702:[C][C][C]C(=[C])[C];91.0546:[C][C][C](C(=[C])[C])[C];92.0576:[C][C][C](C(=[C])[C])[C];93.0707:[C][C][C](C(=[C])[C])[C];95.0492:[C][C][C]([C]=[C])[C][O];95.0865:[C][C][C](C(=[C])[C])[C];97.1022:[C]([C])[C]([C])[C]=[C][C];105.0445:[C]1[C]C([C]=[C][C]1[C])=O;105.0697:[C]1[C][C]C([C])=[C][C]1[C];106.0406:[C]1[C]C([C]=[C][C]1[C])=O;107.0859:[C]1[C][C]C([C])=[C][C]1[C];111.0827:[C][C][C](C(=[C])[C])[C][O];119.0852:[C]1[C][C]C([C])=[C]C1([C])[C];121.1013:[C]1[C][C]C([C])=[C]C1([C])[C];123.1178:[C]([C][C]C(=[C])[C])[C]([C])[C];125.0952:[C]1[C][C][C]([C]C1([C])[C])[O];131.0851:[C]1[C][C](C(=[C])[C])[C][C][C]1[C];133.1007:[C]1[C][C](C(=[C])[C])[C][C][C]1[C];135.08:[C]1[C]C(C([C])=[C]C1([C])[C])=O;136.1213:[C]([C][C]C(=[C])[C])[C]([C])[C][C];137.0939:[C]1[C]C(C([C])=[C]C1([C])[C])=O;145.1008:[C]1[C][C](C(=[C])[C])[C][C]C1([C])[C];147.1185:[C]1[C][C](C(=[C])[C])[C][C]C1([C])[C];158.107:[C]1[C][C](C(=[C])[C])[C]C(=[C][C])[C]1[C];159.1169:[C]1[C][C](C(=[C])[C])[C]C(=[C][C])[C]1[C];160.1199:[C]1[C][C](C(=[C])[C])[C]C(=[C][C])[C]1[C];161.0953:[C]([C])C1([C])[C][C]C(C([C])=C1[C])=O;173.1335:[C]1[C][C](C(=[C])[C])[C]C(=[C][C])C1([C])[C];174.1391:[C]1[C][C](C(=[C])[C])[C]C(=[C][C])C1([C])[C];175.1121:[C]1[C][C][C]C2=C([C])C([C][C]C12[C])=O;175.1487:[C]1[C][C](C(=[C])[C])[C]C(=[C][C])C1([C])[C];177.1282:[C]1[C][C](C(=[C])[C])[C](C(=[C][C])[C]1[C])[O];193.1595:[C]1[C][C](C(=[C])[C])[C](C(=[C][C])C1([C])[C])[O];199.1477:[C]1[C][C](C(=[C])[C])[C]C2=C([C])[C][C][C]C12[C];200.1528:[C]1[C][C](C(=[C])[C])[C]C2=C([C])[C][C][C]C12[C];201.1633:[C]1[C][C](C(=[C])[C])[C]C2=C([C])[C][C][C]C12[C];217.1594:[C]1[C][C](C(=[C])[C])[C]C2=C([C])C([C][C]C12[C])=O 234.161979944 CNP0342234 C15H22O2 43.0179:[C2H2O]+H+;59.0481:[C3H5O+H]+H+;79.055:[C6H7]+;81.0702:[C6H10-H]+;91.0546:[C7H9-2H]+;92.0576:[C7H9-H]+;93.0707:[C7H9]+;95.0492:[C6H9O-2H]+;95.0865:[C7H9+H]+H+;97.1022:[C7H10+2H]+H+;105.0445:[C7H7O-2H]+;105.0697:[C8H10-H]+;106.0406:[C7H7O-H]+;107.0859:[C8H10]+H+;111.0827:[C7H12O-H]+;119.0852:[C9H12-H]+;121.1013:[C9H12]+H+;123.1178:[C9H15]+;125.0952:[C8H12O]+H+;131.0851:[C10H13-2H]+;133.1007:[C10H13]+;135.08:[C9H12O-H]+;136.1213:[C10H17-H]+;137.0939:[C9H12O]+H+;145.1008:[C11H15-2H]+;147.1185:[C11H15]+;158.107:[C12H16-2H]+;159.1169:[C12H16-H]+;160.1199:[C12H16]+;161.0953:[C11H14O-H]+;173.1335:[C13H18-H]+;174.1391:[C13H18]+;175.1121:[C12H15O]+;175.1487:[C13H18]+H+;177.1282:[C12H18O-H]+;193.1595:[C13H20O]+H+;199.1477:[C15H20-H]+;200.1528:[C15H20]+;201.1633:[C15H20]+H+;217.1594:[C15H20O]+H+ UHFFFAOYSA OACKHCQOHPYTKY 529.6039091963179 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0445_28.6;105.0697_93.2;106.0406_27.3;107.0859_233.1;111.0827_32.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;131.0851_93.2;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;145.1008_36.6;147.1185_44.0;158.107_39.3;159.1169_999.0;160.1199_159.8;161.0953_32.6;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 40 63 722 722_CNP0342234 0.863961979028171 0.7208564818807711 InChI=1S/C15H22O2/c1-8-4-5-10-9(2)12(17)6-11-14(13(8)10)15(11,3)7-16/h8,11,13-14,16H,4-7H2,1-3H3 696.0;696.0;1156.0;960.0;1244.0;1144.0;1044.0;1044.0;1144.0;1492.0;1856.0;1256.0;796.0;1144.0;1539.0;1392.0;1492.0;1392.0;1508.0;1308.0;796.0;1492.0;696.0;1508.0;1308.0;1244.0;1144.0;1044.0;1044.0;1144.0;1044.0;796.0;1044.0;696.0;696.0;1303.0;1203.0;1103.0;360.0 2 43.0179:[C]([C])=O;59.0481:[C]([C])[C][O];79.055:[C]1([C])[C]C1([C])[C];81.0702:[C]1[C][C]([C])[C][C]1;91.0546:[C]1[C][C][C]C1=[C][C];92.0576:[C]1[C][C][C]C1=[C][C];93.0707:[C]1[C][C][C]C1=[C][C];95.0492:[C]([C])[C]=C([C])[C]=O;95.0865:[C]1[C][C][C]C1=[C][C];97.1022:[C]([C][C][C])[C]=[C][C];105.0697:[C]1[C][C]([C])[C]([C]1)[C][C];106.0406:[C]1([C][C]=O)[C]C1([C])[C];107.0859:[C]1[C][C]([C])[C]C1=[C][C];111.0827:[C]([C])[C]=C([C])C([C])=O;119.0852:[C]1[C][C]([C])[C]C1=C([C])[C];121.1013:[C]([C])([C])[C](C([C])=[C][C])[C];123.1178:[C]([C])([C])[C](C([C])=[C][C])[C];125.0952:[C]([C])[C][C]1[C]C1([C])[C][O];131.0851:[C]1[C][C]([C])[C]([C]1)[C]2[C][C]2[C];133.1007:[C]1[C][C]([C])[C]([C]1)[C]2[C][C]2[C];135.08:[C]1[C][C]([C])[C]C1=C([C])[C]=O;136.1213:[C]1[C][C]([C])[C](C1=[C][C])[C][C];137.0939:[C]1[C][C]([C])[C]C1=C([C])[C]=O;145.1008:[C]1[C][C]([C])[C]([C]1)[C]2[C]([C])[C]2[C];147.1185:[C]1[C][C]([C])[C]([C]1)[C]2[C]([C])[C]2[C];158.107:[C]1[C][C]([C])[C](C1=[C][C])[C]2[C][C]2[C];159.1169:[C]1[C][C]([C])[C](C1=[C][C])[C]2[C][C]2[C];160.1199:[C]1[C][C]([C])[C](C1=[C][C])[C]2[C][C]2[C];161.0953:[C]1[C][C][C]2C1=C([C])C([C][C][C]2)=O;173.1335:[C]1[C][C]([C])[C](C1=[C][C])[C]2[C]([C])[C]2[C];174.1391:[C]1[C][C]([C])[C](C1=[C][C])[C]2[C]([C])[C]2[C];175.1121:[C]1[C][C]([C])[C]2C1=C([C])C([C][C][C]2)=O;175.1487:[C]1[C][C]([C])[C](C1=[C][C])[C]2[C]([C])[C]2[C];177.1282:[C]1[C][C]([C])[C]2C1=C([C])C([C][C][C]2)=O;193.1595:[C]1[C][C]([C])[C](C1=[C][C])[C]2[C]C2([C])[C][O];199.1477:[C]1[C][C]([C])[C]2C1=C([C])[C][C][C]3[C]2C3([C])[C];200.1528:[C]1[C][C]([C])[C]2C1=C([C])[C][C][C]3[C]2C3([C])[C];201.1633:[C]1[C][C]([C])[C]2C1=C([C])[C][C][C]3[C]2C3([C])[C];217.1594:[C]1[C][C]([C])[C]2C1=C([C])C([C][C]3[C]2C3([C])[C])=O 234.161979944 CNP0276867 C15H22O2 43.0179:[C2H2O]+H+;59.0481:[C3H6O]+H+;79.055:[C6H8-H]+;81.0702:[C6H9]+;91.0546:[C7H9-2H]+;92.0576:[C7H9-H]+;93.0707:[C7H9]+;95.0492:[C6H7O]+;95.0865:[C7H9+H]+H+;97.1022:[C7H11+H]+H+;105.0697:[C8H11-2H]+;106.0406:[C7H8O-2H]+;107.0859:[C8H12-H]+;111.0827:[C7H9O+H]+H+;119.0852:[C9H12-H]+;121.1013:[C9H13]+;123.1178:[C9H13+H]+H+;125.0952:[C8H13O]+;131.0851:[C10H13-2H]+;133.1007:[C10H13]+;135.08:[C9H12O-H]+;136.1213:[C10H14+H]+H+;137.0939:[C9H12O]+H+;145.1008:[C11H15-2H]+;147.1185:[C11H15]+;158.107:[C12H16-2H]+;159.1169:[C12H16-H]+;160.1199:[C12H16]+;161.0953:[C11H13O]+;173.1335:[C13H18-H]+;174.1391:[C13H18]+;175.1121:[C12H16O-H]+;175.1487:[C13H18]+H+;177.1282:[C12H16O]+H+;193.1595:[C13H20O]+H+;199.1477:[C15H21-2H]+;200.1528:[C15H21-H]+;201.1633:[C15H21]+;217.1594:[C15H20O]+H+ UHFFFAOYSA FFODVFHYFVHCLI 528.4274551477328 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0697_93.2;106.0406_27.3;107.0859_233.1;111.0827_32.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;131.0851_93.2;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;145.1008_36.6;147.1185_44.0;158.107_39.3;159.1169_999.0;160.1199_159.8;161.0953_32.6;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 39 63 722 722_CNP0276867 0.8633302224446904 0.7208465889081278 InChI=1S/C15H22O2/c1-13(2)7-9-8-14(9,3)10-5-6-15(4,17)12(16)11(10)13/h9,17H,5-8H2,1-4H3 796.0;696.0;1408.0;1308.0;1492.0;1392.0;1244.0;1756.0;1044.0;1144.0;1156.0;1492.0;1056.0;1392.0;1639.0;1244.0;1044.0;1144.0;1656.0;1592.0;1244.0;796.0;1392.0;796.0;1392.0;1639.0;1244.0;796.0;1639.0;1539.0;1439.0;796.0;1539.0;1439.0;796.0;1439.0;696.0;1144.0;1203.0;1103.0;1103.0;360.0 2 43.0179:[C]([C])[O];59.0481:[C]([C])([C])[O];79.055:[C]1[C]C1([C])[C][C];81.0702:[C]1[C]C1([C])[C][C];91.0546:[C]1([C])[C]C1([C])[C]=[C];92.0576:[C]1([C])[C]C1([C])[C]=[C];93.0707:[C]1([C][C][C])[C][C]1[C];95.0492:[C]([C]C([C])([C])[C])=O;95.0865:[C]1([C][C][C])[C][C]1[C];97.1022:[C]1([C][C][C])[C][C]1[C];105.0445:[C]1[C][C]=[C]C([C]1[C])=O;105.0697:[C]1([C])[C]C1([C])C([C])=[C];106.0406:[C]1[C][C]=[C]C([C]1[C])=O;107.0859:[C]1([C])[C]C1([C])C([C])=[C];111.0827:[C]1[C][C]=[C][C]C1([C])[O];117.0696:[C]12[C][C]([C])[C]=[C]C2([C])[C]1;119.0852:[C]12[C][C]([C])[C]=[C]C2([C])[C]1;121.1013:[C]12[C][C]([C])[C]=[C]C2([C])[C]1;123.1178:[C]1([C][C]([C])[C])[C]C1([C])[C];125.0952:[C][C][C]=C([C]=O)[C]([C])[C];131.0851:[C]12[C][C]([C])[C]=C([C])C2([C])[C]1;133.1007:[C]12[C]C([C])([C])[C]=[C]C2([C])[C]1;135.08:[C][C]C(=[C][C]=O)C1([C])[C][C]1;136.1213:[C]12[C]C([C])([C])[C]=[C]C2([C])[C]1;137.0939:[C][C][C]=C([C]=O)C([C])([C])[C];144.0913:[C]12[C]C([C])([C])C(=[C]C2([C])[C]1)[C];145.1008:[C][C]C1=[C][C]([C])[C][C]2[C]C21[C];147.1185:[C]12[C]C([C])([C])[C]=C([C])C2([C])[C]1;158.107:[C]12[C]C([C])([C])C(=C([C])C2([C])[C]1)[C];159.1169:[C]12[C]C([C])([C])C(=C([C])C2([C])[C]1)[C];160.1199:[C]12[C]C([C])([C])C(=C([C])C2([C])[C]1)[C];161.0953:[C]12[C]C([C])([C])C(=[C]C2([C])[C]1)[C]=O;173.1335:[C][C]C1=C([C])C([C])([C])[C][C]2[C]C21[C];174.1391:[C][C]C1=C([C])C([C])([C])[C][C]2[C]C21[C];175.1121:[C]12[C]C([C])([C])C(=C([C])C2([C])[C]1)[C]=O;175.1487:[C][C]C1=C([C])C([C])([C])[C][C]2[C]C21[C];177.1282:[C]12[C]C([C])([C])C(=C([C])C2([C])[C]1)[C]=O;193.1595:[C]([C]C1=[C][C]([C])[C][C]2[C]C21[C])[C]([C])[O];199.1477:[C]1[C]C2=C([C][C]1[C])C([C])([C])[C][C]3[C]C32[C];200.1528:[C]1[C]C2=C([C][C]1[C])C([C])([C])[C][C]3[C]C32[C];201.1633:[C]1[C]C2=C([C][C]1[C])C([C])([C])[C][C]3[C]C32[C];217.1594:[C]1[C]C2=C(C([C]1[C])=O)C([C])([C])[C][C]3[C]C32[C] 234.161979944 CNP0256646 C15H22O2 43.0179:[C2H4O-H]+;59.0481:[C3H6O]+H+;79.055:[C6H8-H]+;81.0702:[C6H8]+H+;91.0546:[C7H8-H]+;92.0576:[C7H8]+;93.0707:[C7H11-2H]+;95.0492:[C6H8O-H]+;95.0865:[C7H11]+;97.1022:[C7H11+H]+H+;105.0445:[C7H6O-H]+;105.0697:[C8H10-H]+;106.0406:[C7H6O]+;107.0859:[C8H10]+H+;111.0827:[C7H8O+2H]+H+;117.0696:[C9H11-2H]+;119.0852:[C9H11]+;121.1013:[C9H11+H]+H+;123.1178:[C9H14]+H+;125.0952:[C8H10O+2H]+H+;131.0851:[C10H13-2H]+;133.1007:[C10H14-H]+;135.08:[C9H10O]+H+;136.1213:[C10H14+H]+H+;137.0939:[C9H12O]+H+;144.0913:[C11H14-2H]+;145.1008:[C11H15-2H]+;147.1185:[C11H16-H]+;158.107:[C12H16-2H]+;159.1169:[C12H16-H]+;160.1199:[C12H16]+;161.0953:[C11H14O-H]+;173.1335:[C13H18-H]+;174.1391:[C13H18]+;175.1121:[C12H16O-H]+;175.1487:[C13H18]+H+;177.1282:[C12H16O]+H+;193.1595:[C13H19O+H]+H+;199.1477:[C15H20-H]+;200.1528:[C15H20]+;201.1633:[C15H20]+H+;217.1594:[C15H20O]+H+ UHFFFAOYSA QDNBEGKPBFOPJU 528.4202030545781 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0445_28.6;105.0697_93.2;106.0406_27.3;107.0859_233.1;111.0827_32.6;117.0696_86.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;131.0851_93.2;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;144.0913_39.3;145.1008_36.6;147.1185_44.0;158.107_39.3;159.1169_999.0;160.1199_159.8;161.0953_32.6;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 42 63 722 722_CNP0256646 0.8632321929804451 0.7204017169735959 InChI=1S/C15H22O2/c1-11-6-5-7-12(2)13(16)8-9-15(3,4)14(17)10-11/h7-10,14,17H,5-6H2,1-4H3 960.0;1144.0;1056.0;960.0;1244.0;1144.0;1044.0;696.0;960.0;1060.0;1244.0;1520.0;1144.0;796.0;796.0;1256.0;1056.0;1056.0;1056.0;796.0;1903.0;1156.0;796.0;1156.0;696.0;1639.0;1539.0;1156.0;1520.0;1256.0;796.0;1520.0;1420.0;1156.0;1320.0;1056.0;960.0;1203.0;1103.0;1103.0;360.0 2 43.0179:[C]([C])[O];59.0481:[C]([C])[C][O];79.055:[C]([C])C([C])=[C][C];81.0702:[C]([C][C])C([C])=[C];91.0546:[C]([C][C]=[C][C])[C]=[C];92.0576:[C]([C][C]=[C][C])[C]=[C];93.0707:[C]([C][C]=[C][C])[C]=[C];95.0492:[C]=[C]C(C([C])=[C])=O;95.0865:[C]([C][C]=[C][C])[C][C];97.1022:[C]([C][C]=[C][C])[C][C];105.0445:[C][C][C]=[C]C([C]=[C])=O;105.0697:[C]([C])=[C][C]C([C])([C])[C];106.0406:[C][C][C]=[C]C([C]=[C])=O;107.0859:[C]([C][C]=[C][C])C([C])=[C];111.0827:[C]([C])=[C][C]([C]([C])[C])[O];117.0696:[C]([C][C]=[C][C])C([C])=[C][C];119.0852:[C]([C][C]=[C][C])C([C])=[C][C];121.1013:[C](=[C])C([C])([C])[C][C]=[C][C];123.1178:[C]([C])C([C])=[C][C][C]([C])[C];125.0952:C([C])([C])=[C][C]([C]([C])[C])[O];131.0851:[C]([C][C]=C([C])[C][C])C([C])=[C];133.1007:[C](=[C])C([C])([C])[C][C]=C([C])[C];135.08:[C](=[C]C(C([C])=[C])=O)[C]([C])[C];136.1213:[C](=[C])C([C])([C])[C][C]=C([C])[C];137.0939:[C](=[C]C(C([C])=[C])=O)[C]([C])[C];144.0913:[C]([C][C]=C([C])[C][C]=[C])C([C])=[C];145.1008:[C]([C][C]=C([C])[C][C]=[C])C([C])=[C];147.1185:[C]([C])C([C])=[C][C]C([C])([C])[C]=[C];159.1169:[C]([C][C])C([C])=[C][C]C([C])([C])[C]=[C];160.1199:[C]([C][C]=[C][C])C([C])=[C][C][C]([C])[C];161.0953:[C]([C][C]=C([C])C([C]=[C])=O)C([C])=[C];173.1335:[C]([C][C]=[C][C])C([C])=[C][C]C([C])([C])[C];174.1391:[C]([C][C]=[C][C])C([C])=[C][C]C([C])([C])[C];175.1121:[C]([C])C([C])=[C][C]C([C])([C])[C]=[C][C]=O;175.1487:[C]([C][C]=[C][C])C([C])=[C][C]C([C])([C])[C];177.1282:[C]([C])C([C])=[C][C]C([C])([C])[C]=[C][C]=O;193.1595:[C]([C][C]=[C][C])C([C])=[C][C](C([C])([C])[C])[O];199.1477:[C]1[C][C]=C([C])[C][C]=[C]C([C])([C])[C][C]=C1[C];200.1528:[C]1[C][C]=C([C])[C][C]=[C]C([C])([C])[C][C]=C1[C];201.1633:[C]1[C][C]=C([C])[C][C]=[C]C([C])([C])[C][C]=C1[C];217.1594:[C]1[C][C]=C([C])C([C]=[C]C([C])([C])[C][C]=C1[C])=O 234.161979944 CNP0291680 C15H22O2 43.0179:[C2H3O]+;59.0481:[C3H5O+H]+H+;79.055:[C6H7]+;81.0702:[C6H9]+;91.0546:[C7H9-2H]+;92.0576:[C7H9-H]+;93.0707:[C7H9]+;95.0492:[C6H6O]+H+;95.0865:[C7H11]+;97.1022:[C7H11+H]+H+;105.0445:[C7H7O-2H]+;105.0697:[C8H11-2H]+;106.0406:[C7H7O-H]+;107.0859:[C8H12-H]+;111.0827:[C7H12O-H]+;117.0696:[C9H11-2H]+;119.0852:[C9H11]+;121.1013:[C9H12]+H+;123.1178:[C9H14]+H+;125.0952:[C8H14O-H]+;131.0851:[C10H13-2H]+;133.1007:[C10H14-H]+;135.08:[C9H12O-H]+;136.1213:[C10H14+H]+H+;137.0939:[C9H12O]+H+;144.0913:[C11H14-2H]+;145.1008:[C11H14-H]+;147.1185:[C11H16-H]+;159.1169:[C12H17-2H]+;160.1199:[C12H18-2H]+;161.0953:[C11H14O-H]+;173.1335:[C13H19-2H]+;174.1391:[C13H19-H]+;175.1121:[C12H16O-H]+;175.1487:[C13H19]+;177.1282:[C12H16O]+H+;193.1595:[C13H21O]+;199.1477:[C15H20-H]+;200.1528:[C15H20]+;201.1633:[C15H20]+H+;217.1594:[C15H20O]+H+ UHFFFAOYSA PXEHDVGCVODKBI 528.0940874543993 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0445_28.6;105.0697_93.2;106.0406_27.3;107.0859_233.1;111.0827_32.6;117.0696_86.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;131.0851_93.2;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;144.0913_39.3;145.1008_36.6;147.1185_44.0;159.1169_999.0;160.1199_159.8;161.0953_32.6;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 41 63 722 722_CNP0291680 0.8628733846156112 0.7199901672127723 InChI=1S/C15H22O2/c1-9(2)11-5-6-12-14(17)7-13(16)10(3)15(12,4)8-11/h6,10-11,13,16H,1,5,7-8H2,2-4H3 696.0;696.0;1408.0;796.0;1244.0;1144.0;1044.0;1392.0;960.0;1060.0;1592.0;1592.0;1392.0;1592.0;1244.0;1044.0;1044.0;1144.0;1392.0;796.0;1044.0;796.0;1144.0;1639.0;1244.0;1044.0;1639.0;1539.0;1439.0;796.0;1156.0;1056.0;708.0;1056.0;696.0;696.0;1303.0;1203.0;1103.0;360.0 2 43.0179:[C]([C])=O;59.0481:[C]([C])[C][O];79.055:[C][C][C]([C])[C]=[C];81.0702:C(=[C])([C])[C]([C])[C];91.0546:[C]=1[C][C][C][C]([C])[C]1;92.0576:[C]=1[C][C][C][C]([C])[C]1;93.0707:[C]=1[C][C][C][C]([C])[C]1;95.0492:C(=[C])([C]=O)[C]([C])[C];95.0865:[C][C][C]([C])C(=[C])[C];97.1022:[C][C][C]([C])C(=[C])[C];105.0697:[C]([C][C]([C])C(=[C])[C])=[C];106.0406:C(=[C])(C([C])=O)[C]([C])[C];107.0859:[C]([C][C]([C])C(=[C])[C])=[C];111.0827:C(=[C])(C([C])=O)[C]([C])[C];117.0696:[C]=1[C][C]([C][C]([C])[C]1)[C]=[C];119.0852:[C]=1[C][C]([C][C]([C])[C]1)[C]=[C];121.1013:[C]=1[C][C][C]C([C])([C][C])[C]1;123.1178:[C]=1[C][C][C]C([C])([C][C])[C]1;125.0952:[C]([C])([C][O])C([C])([C])[C]=[C];133.1007:[C]=1[C][C]([C][C]([C])[C]1)C(=[C])[C];135.08:[C]=1[C][C][C][C]([C])C1C([C])=O;136.1213:[C]=1[C][C]([C][C]([C])[C]1)C(=[C])[C];137.0939:[C]=1[C][C][C][C]([C])C1C([C])=O;144.0913:[C]=1[C][C]([C][C]([C])C1[C])C(=[C])[C];145.1008:[C]=1[C][C]([C]C([C])([C][C])[C]1)[C]=[C];147.1185:[C]=1[C][C]([C]C([C])([C][C])[C]1)[C]=[C];158.107:[C]=1[C][C]([C][C]([C])C1[C][C])C(=[C])[C];159.1169:[C]=1[C][C]([C][C]([C])C1[C][C])C(=[C])[C];160.1199:[C]=1[C][C]([C][C]([C])C1[C][C])C(=[C])[C];161.0953:[C]=1[C][C]([C][C]([C])C1[C]=O)C(=[C])[C];173.1335:[C]=1[C][C]([C]C([C])([C]([C])[C])[C]1)C(=[C])[C];174.1391:[C]=1[C][C]([C]C([C])([C]([C])[C])[C]1)C(=[C])[C];175.1121:[C]=1[C][C][C]C2([C])[C]([C])[C][C]C(C12)=O;175.1487:[C]=1[C][C]([C]C([C])([C]([C])[C])[C]1)C(=[C])[C];177.1282:[C]=1[C][C]([C][C]([C])C1C([C])=O)C(=[C])[C];193.1595:[C]=1[C][C]([C]C([C])([C]([C])[C][O])[C]1)C(=[C])[C];199.1477:[C]=1[C][C]([C]C2([C])[C]([C])[C][C][C]C12)C(=[C])[C];200.1528:[C]=1[C][C]([C]C2([C])[C]([C])[C][C][C]C12)C(=[C])[C];201.1633:[C]=1[C][C]([C]C2([C])[C]([C])[C][C][C]C12)C(=[C])[C];217.1594:[C]=1[C][C]([C]C2([C])[C]([C])[C][C]C(C12)=O)C(=[C])[C] 234.161979944 CNP0378556 C15H22O2 43.0179:[C2H2O]+H+;59.0481:[C3H6O]+H+;79.055:[C6H8-H]+;81.0702:[C6H10-H]+;91.0546:[C7H9-2H]+;92.0576:[C7H9-H]+;93.0707:[C7H9]+;95.0492:[C6H6O]+H+;95.0865:[C7H11]+;97.1022:[C7H11+H]+H+;105.0697:[C8H11-2H]+;106.0406:[C7H8O-2H]+;107.0859:[C8H11]+;111.0827:[C7H8O+2H]+H+;117.0696:[C9H11-2H]+;119.0852:[C9H11]+;121.1013:[C9H13]+;123.1178:[C9H13+H]+H+;125.0952:[C8H12O]+H+;133.1007:[C10H14-H]+;135.08:[C9H11O]+;136.1213:[C10H14+H]+H+;137.0939:[C9H11O+H]+H+;144.0913:[C11H14-2H]+;145.1008:[C11H15-2H]+;147.1185:[C11H15]+;158.107:[C12H16-2H]+;159.1169:[C12H16-H]+;160.1199:[C12H16]+;161.0953:[C11H14O-H]+;173.1335:[C13H18-H]+;174.1391:[C13H18]+;175.1121:[C12H15O]+;175.1487:[C13H18]+H+;177.1282:[C12H16O]+H+;193.1595:[C13H20O]+H+;199.1477:[C15H21-2H]+;200.1528:[C15H21-H]+;201.1633:[C15H21]+;217.1594:[C15H20O]+H+ UHFFFAOYSA JMPIHGMURHTQOT 527.7923988405836 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0697_93.2;106.0406_27.3;107.0859_233.1;111.0827_32.6;117.0696_86.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;144.0913_39.3;145.1008_36.6;147.1185_44.0;158.107_39.3;159.1169_999.0;160.1199_159.8;161.0953_32.6;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 40 63 722 722_CNP0378556 0.862773786367434 0.7199115776256575 InChI=1S/C15H22O2/c1-11(9-16)12-5-7-15(2)6-3-4-13(10-17)14(15)8-12/h4,10,12,14,16H,1,3,5-9H2,2H3 960.0;448.0;1156.0;1044.0;1244.0;1144.0;1044.0;1044.0;1044.0;1144.0;1244.0;1244.0;1144.0;1044.0;796.0;1244.0;1044.0;1044.0;1392.0;1144.0;796.0;1044.0;696.0;796.0;1291.0;1191.0;796.0;796.0;696.0;1044.0;696.0;348.0;896.0;1303.0;1203.0;1103.0;360.0 2 43.0179:[C][C][O];59.0481:[C](=[C])[C][O];79.055:C(=[C])([C])[C]([C])[C];81.0702:[C][C][C]([C])[C]=[C];91.0546:[C]=1[C][C][C]([C])[C][C]1;92.0576:[C]=1[C][C][C]([C])[C][C]1;93.0707:[C]=1[C][C][C]([C])[C][C]1;95.0492:[C]([C])=C([C]=O)[C][C];95.0865:[C]1[C][C][C][C][C]1[C];97.1022:[C]1[C][C][C][C][C]1[C];105.0445:[C]=1[C][C][C][C]C1[C]=O;105.0697:[C]=1[C][C]C([C])([C])[C][C]1;106.0406:[C]=1[C][C][C][C]C1[C]=O;107.0859:[C]=1[C][C]C([C])([C])[C][C]1;111.0827:[C][C][C]([C])C(=[C])[C][O];119.0852:[C]1[C][C]([C][C][C]1[C])[C]=[C];121.1013:[C]1[C][C]([C][C][C]1[C])[C]=[C];123.1178:[C]([C])C1([C])[C][C][C][C][C]1;125.0952:[C][C][C]([C][C])C(=[C])[C][O];133.1007:[C]1[C][C]([C][C]C1([C])[C])[C]=[C];135.08:[C]=1[C][C]C([C])([C])[C]C1[C]=O;136.1213:[C]=1[C][C]C([C])([C][C])[C]([C])[C]1;137.0939:[C]=1[C][C]C([C])([C])[C]C1[C]=O;147.1185:[C]=1[C][C]C2([C])[C][C][C][C][C]2[C]1;159.1169:[C]=1[C][C]C2([C])[C][C][C][C][C]2C1[C];160.1199:[C]=1[C][C]C2([C])[C][C][C][C][C]2C1[C];161.0953:[C]=1[C][C][C]2[C][C][C][C][C]2C1[C]=O;173.1335:[C]=1[C][C]C2([C])[C][C][C]([C][C]2[C]1)[C]=[C];174.1391:[C]=1[C][C]C2([C])[C][C][C]([C][C]2[C]1)[C]=[C];175.1121:[C]=1[C][C][C]([C])[C]([C][C][C]=[C])C1[C]=O;175.1487:[C]=1[C][C]C2([C])[C][C][C]([C][C]2[C]1)[C]=[C];177.1282:[C]=1[C][C]C2([C])[C][C][C][C][C]2C1[C]=O;193.1595:[C]=1[C][C][C]2[C][C][C]([C][C]2[C]1)C(=[C])[C][O];199.1477:[C]=1[C][C]C2([C])[C][C][C]([C][C]2C1[C])C(=[C])[C];200.1528:[C]=1[C][C]C2([C])[C][C][C]([C][C]2C1[C])C(=[C])[C];201.1633:[C]=1[C][C]C2([C])[C][C][C]([C][C]2C1[C])C(=[C])[C];217.1594:[C]=1[C][C]C2([C])[C][C][C]([C][C]2C1[C]=O)C(=[C])[C] 234.161979944 CNP0360619 C15H22O2 43.0179:[C2H3O]+;59.0481:[C3H5O+H]+H+;79.055:[C6H8-H]+;81.0702:[C6H9]+;91.0546:[C7H9-2H]+;92.0576:[C7H9-H]+;93.0707:[C7H9]+;95.0492:[C6H7O]+;95.0865:[C7H11]+;97.1022:[C7H11+H]+H+;105.0445:[C7H7O-2H]+;105.0697:[C8H11-2H]+;106.0406:[C7H7O-H]+;107.0859:[C8H11]+;111.0827:[C7H12O-H]+;119.0852:[C9H13-2H]+;121.1013:[C9H13]+;123.1178:[C9H15]+;125.0952:[C8H13O]+;133.1007:[C10H14-H]+;135.08:[C9H12O-H]+;136.1213:[C10H15]+H+;137.0939:[C9H12O]+H+;147.1185:[C11H16-H]+;159.1169:[C12H17-2H]+;160.1199:[C12H17-H]+;161.0953:[C11H14O-H]+;173.1335:[C13H18-H]+;174.1391:[C13H18]+;175.1121:[C12H15O]+;175.1487:[C13H18]+H+;177.1282:[C12H17O]+;193.1595:[C13H18O+2H]+H+;199.1477:[C15H21-2H]+;200.1528:[C15H21-H]+;201.1633:[C15H21]+;217.1594:[C15H20O]+H+ UHFFFAOYSA AIXXUWCKKGWLAZ 527.7347883500573 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0445_28.6;105.0697_93.2;106.0406_27.3;107.0859_233.1;111.0827_32.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;147.1185_44.0;159.1169_999.0;160.1199_159.8;161.0953_32.6;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 37 63 722 722_CNP0360619 0.8625349870434754 0.7163184355246326 InChI=1S/C15H22O2/c1-8(2)11-7-15(4,5)14(17)13-9(3)12(16)6-10(11)13/h6,9,13-14,17H,7H2,1-5H3 1060.0;1144.0;1044.0;1144.0;1592.0;1492.0;1244.0;696.0;1044.0;1144.0;1056.0;1492.0;1056.0;1392.0;1639.0;1856.0;1156.0;1056.0;1044.0;1539.0;1439.0;1044.0;1392.0;1144.0;1639.0;1520.0;1320.0;1256.0;1156.0;1056.0;796.0;1520.0;1420.0;972.0;1320.0;796.0;960.0;1203.0;1103.0;1103.0;360.0 2 43.0179:[C]([C])=O;59.0481:[C]([C])[C][O];79.055:C([C])([C])=[C][C]=[C];81.0702:C([C])([C])=[C][C]=[C];91.0546:C([C])([C])=C([C])[C]=[C];92.0576:C([C])([C])=C([C])[C]=[C];93.0707:[C]([C])=[C][C][C]([C])[C];95.0492:[C]1([C])C([C]=[C][C]1)=O;95.0865:[C]([C])=[C][C][C]([C])[C];97.1022:[C]([C])=[C][C][C]([C])[C];105.0445:[C]1([C])C([C]=[C][C]1[C])=O;105.0697:C([C])([C])=C([C])C(=[C])[C];106.0406:[C]1([C])C([C]=[C][C]1[C])=O;107.0859:C([C])([C])=C([C])C(=[C])[C];111.0827:[C]1([C])[C][C]=[C][C]1[C][O];119.0852:C([C])([C])=C([C])[C][C][C][C];121.1013:C([C])([C])=[C][C]C([C])([C])[C];123.1178:C([C])([C])=[C][C]C([C])([C])[C];125.0952:[C]([C])=[C][C]C([C])([C])[C][O];131.0851:C([C])([C])=[C]C1=[C][C][C]([C])[C]1;133.1007:C([C])([C])=[C]C1=[C][C][C]([C])[C]1;135.08:C([C])([C])=[C][C]=[C]C([C][C])=O;136.1213:C([C])([C])=C([C][C]([C])[C])[C]=[C];137.0939:C([C])([C])=[C][C]=[C]C([C][C])=O;144.0913:C([C])([C])=C([C])C1=[C][C][C]([C])[C]1;145.1008:C([C])([C])=C1[C]C([C])([C])[C][C][C]1;147.1185:C([C])([C])=C1[C]C([C])([C])[C][C][C]1;158.107:C([C])([C])=C1[C]C([C])([C])[C][C]C1=[C];159.1169:C([C])([C])=C1[C]C([C])([C])[C][C]C1=[C];160.1199:C([C])([C])=C1[C]C([C])([C])[C][C]C1=[C];161.0953:C([C])([C])=C([C])C1=[C]C([C]([C])[C]1)=O;173.1335:C([C])([C])=C1[C]C([C])([C])[C][C]([C][C])[C]1;174.1391:C([C])([C])=C1[C]C([C])([C])[C][C]([C][C])[C]1;175.1121:[C]1([C])C([C]=C2[C][C]C([C])([C])[C][C]12)=O;175.1487:C([C])([C])=C1[C]C([C])([C])[C][C]([C][C])[C]1;177.1282:C([C])([C])=C1[C]C([C])([C])[C]([C]C1=[C])[O];193.1595:C([C])([C])=C1[C]C([C])([C])[C]([C]([C][C])[C]1)[O];199.1477:C([C])([C])=C1[C]C([C])([C])[C][C]2[C]([C])[C][C]=C12;200.1528:C([C])([C])=C1[C]C([C])([C])[C][C]2[C]([C])[C][C]=C12;201.1633:C([C])([C])=C1[C]C([C])([C])[C][C]2[C]([C])[C][C]=C12;217.1594:C([C])([C])=C1[C]C([C])([C])[C][C]2[C]([C])C([C]=C12)=O 234.161979944 CNP0072273 C15H22O2 43.0179:[C2HO+H]+H+;59.0481:[C3H5O+H]+H+;79.055:[C6H7]+;81.0702:[C6H7+H]+H+;91.0546:[C7H9-2H]+;92.0576:[C7H9-H]+;93.0707:[C7H11-2H]+;95.0492:[C6H6O]+H+;95.0865:[C7H11]+;97.1022:[C7H11+H]+H+;105.0445:[C7H5O]+;105.0697:[C8H10-H]+;106.0406:[C7H5O]+H+;107.0859:[C8H10]+H+;111.0827:[C7H8O+2H]+H+;119.0852:[C9H13-2H]+;121.1013:[C9H14-H]+;123.1178:[C9H14]+H+;125.0952:[C8H13O]+;131.0851:[C10H12-H]+;133.1007:[C10H12]+H+;135.08:[C9H11O]+;136.1213:[C10H15]+H+;137.0939:[C9H11O+H]+H+;144.0913:[C11H14-2H]+;145.1008:[C11H15-2H]+;147.1185:[C11H15]+;158.107:[C12H16-2H]+;159.1169:[C12H16-H]+;160.1199:[C12H16]+;161.0953:[C11H14O-H]+;173.1335:[C13H19-2H]+;174.1391:[C13H19-H]+;175.1121:[C12H14O]+H+;175.1487:[C13H19]+;177.1282:[C12H18O-H]+;193.1595:[C13H21O]+;199.1477:[C15H20-H]+;200.1528:[C15H20]+;201.1633:[C15H20]+H+;217.1594:[C15H20O]+H+ UHFFFAOYSA XLMGTEHJZGGSIZ 525.1008175331829 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0445_28.6;105.0697_93.2;106.0406_27.3;107.0859_233.1;111.0827_32.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;131.0851_93.2;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;144.0913_39.3;145.1008_36.6;147.1185_44.0;158.107_39.3;159.1169_999.0;160.1199_159.8;161.0953_32.6;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 41 63 722 722_CNP0072273 0.8611584424223951 0.7157090572351754 InChI=1S/C15H22O2/c1-8-10(16)7-9-13-12(8)15(9,4)6-5-11(17)14(13,2)3/h9,11-13,17H,1,5-7H2,2-4H3 696.0;696.0;1492.0;1156.0;1492.0;1392.0;1392.0;1392.0;1392.0;1592.0;1492.0;1492.0;1392.0;1392.0;1539.0;1439.0;1392.0;1392.0;1392.0;1539.0;1439.0;696.0;1492.0;1392.0;1639.0;1539.0;1156.0;1639.0;1539.0;1256.0;796.0;1156.0;1056.0;796.0;1056.0;696.0;696.0;1203.0;1103.0;1103.0;360.0 2 43.0179:[C]([C])=O;59.0481:[C][C][C][O];79.055:[C](=[C])[C][C]([C])[C];81.0702:[C][C][C][C]([C])[C];91.0546:[C](=[C])[C]1[C][C][C]1[C];92.0576:[C](=[C])[C]1[C][C][C]1[C];93.0707:[C](=[C])[C]1[C][C][C]1[C];95.0492:C(=[C])(C([C])=O)[C][C];95.0865:[C]([C])[C]([C])[C][C]=[C];105.0445:C1(=[C])C([C][C][C][C]1)=O;105.0697:[C](=[C])[C]1[C][C]([C])[C]1[C];106.0406:C1(=[C])C([C][C][C][C]1)=O;107.0859:[C](=[C])[C]1[C][C]([C])[C]1[C];111.0827:[C]([C])[C]([C])[C][C][C]=O;117.0696:C1(=[C])[C][C][C]2[C][C]1[C]2[C];119.0852:C1(=[C])[C][C][C]2[C][C]1[C]2[C];121.1013:[C]([C])C1([C])[C][C][C]1[C]=[C];123.1178:[C]1([C])[C]([C][C]1[C])[C]([C])[C];125.0952:[C]([C][C][O])C1([C])[C][C][C]1;131.0851:C1(=[C])[C][C][C]2[C][C]1C2([C])[C];133.1007:C1(=[C])[C][C][C]2[C][C]1C2([C])[C];135.08:C1(=[C])C([C][C]2[C][C]1[C]2[C])=O;136.1213:[C](=[C])[C]1[C]([C][C]1[C])[C]([C])[C];137.0939:[C]([C])[C]([C])[C]C(=[C])C([C])=O;144.0913:[C]([C])C1([C])[C]2[C][C]C(=[C])[C]1[C]2;145.1008:[C]([C])C1([C])[C]2[C][C]C(=[C])[C]1[C]2;147.1185:[C]1[C][C]C([C])([C])[C]2[C]C1([C])[C]2;158.107:C1(=[C])[C][C][C]2[C]([C]1[C]2[C])[C]([C])[C];159.1169:C1(=[C])[C][C][C]2[C]([C]1[C]2[C])[C]([C])[C];160.1199:[C]1[C][C]C([C])([C])[C]2[C]([C])C1([C])[C]2;161.0953:[C]([C])C1([C])[C]2[C]C(C(=[C])[C]1[C]2)=O;173.1335:[C]1[C][C]C([C])([C])[C]2[C]C1([C])[C]2[C]=[C];174.1391:[C]1[C][C]C([C])([C])[C]2[C]C1([C])[C]2[C]=[C];175.1121:C1(=[C])C([C][C]2[C]([C]1[C]2[C])[C]([C])[C])=O;175.1487:[C]1[C][C]C([C])([C])[C]2[C]C1([C])[C]2[C]=[C];177.1282:C1(=[C])C([C][C]2[C]([C]1[C]2[C])[C]([C])[C])=O;193.1595:[C]1[C][C](C([C])([C])[C]2[C]C1([C])[C]2[C]=[C])[O];199.1477:[C]1[C][C]C([C])([C])[C]2[C]3[C][C]C(=[C])[C]2C13[C];200.1528:[C]1[C][C]C([C])([C])[C]2[C]3[C][C]C(=[C])[C]2C13[C];201.1633:[C]1[C][C]C([C])([C])[C]2[C]3[C][C]C(=[C])[C]2C13[C];217.1594:[C]1[C][C]C([C])([C])[C]2[C]3[C]C(C(=[C])[C]2C13[C])=O 234.161979944 CNP0322564 C15H22O2 43.0179:[C2H2O]+H+;59.0481:[C3H6O]+H+;79.055:[C6H8-H]+;81.0702:[C6H10-H]+;91.0546:[C7H8-H]+;92.0576:[C7H8]+;93.0707:[C7H8]+H+;95.0492:[C6H6O]+H+;95.0865:[C7H10]+H+;105.0445:[C7H7O-2H]+;105.0697:[C8H10-H]+;106.0406:[C7H7O-H]+;107.0859:[C8H10]+H+;111.0827:[C7H10O]+H+;117.0696:[C9H10-H]+;119.0852:[C9H10]+H+;121.1013:[C9H12]+H+;123.1178:[C9H14]+H+;125.0952:[C8H12O]+H+;131.0851:[C10H12-H]+;133.1007:[C10H12]+H+;135.08:[C9H10O]+H+;136.1213:[C10H14+H]+H+;137.0939:[C9H12O]+H+;144.0913:[C11H14-2H]+;145.1008:[C11H14-H]+;147.1185:[C11H16-H]+;158.107:[C12H16-2H]+;159.1169:[C12H16-H]+;160.1199:[C12H18-2H]+;161.0953:[C11H14O-H]+;173.1335:[C13H18-H]+;174.1391:[C13H18]+;175.1121:[C12H16O-H]+;175.1487:[C13H18]+H+;177.1282:[C12H16O]+H+;193.1595:[C13H20O]+H+;199.1477:[C15H20-H]+;200.1528:[C15H20]+;201.1633:[C15H20]+H+;217.1594:[C15H20O]+H+ UHFFFAOYSA GGIHRTVEXPCZNG 524.6541097254373 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;105.0445_28.6;105.0697_93.2;106.0406_27.3;107.0859_233.1;111.0827_32.6;117.0696_86.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;131.0851_93.2;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;144.0913_39.3;145.1008_36.6;147.1185_44.0;158.107_39.3;159.1169_999.0;160.1199_159.8;161.0953_32.6;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 41 63 722 722_CNP0322564 0.8601648681389151 0.7151941568451315 InChI=1S/C15H22O2/c1-10(2)12-4-5-15(8-12)11(3)6-14(17)7-13(15)9-16/h7,9,11-12,14,17H,1,4-6,8H2,2-3H3 796.0;1060.0;1244.0;796.0;1244.0;1144.0;1044.0;1244.0;796.0;696.0;1256.0;796.0;1144.0;1244.0;1044.0;1144.0;1144.0;1244.0;1044.0;1056.0;696.0;1044.0;1639.0;1539.0;1408.0;1244.0;1144.0;796.0;1244.0;1144.0;708.0;1044.0;808.0;896.0;1203.0;1103.0;1103.0;360.0 2 43.0179:[C]([C])[O];59.0481:[C]([C])([C])[O];79.055:[C][C][C]([C])[C]=[C];81.0702:C(=[C])([C])[C]([C])[C];91.0546:[C]1[C][C]([C][C]1)[C]=[C];92.0576:[C]1[C][C]([C][C]1)[C]=[C];93.0707:[C]1[C][C]([C][C]1)[C]=[C];95.0492:[C]([C])[C][C]([C]=[C])[O];95.0865:[C][C][C]([C])C(=[C])[C];97.1022:[C][C][C]([C])C(=[C])[C];106.0406:[C]([C])[C][C][C]=[C][C]=O;107.0859:[C]1[C][C]([C][C]1)C(=[C])[C];111.0827:[C]1([C])[C][C]([C]=[C][C]1)[O];119.0852:[C]1[C][C]([C][C]1[C][C])[C]=[C];121.1013:[C]1[C][C]([C][C]1[C][C])[C]=[C];123.1178:[C]1[C][C]([C][C]1[C][C])[C]=[C];125.0952:[C]1([C])[C][C]([C]=[C][C]1[C])[O];131.0851:[C]1[C][C]([C][C]1[C]=[C])C(=[C])[C];133.1007:[C]1[C][C]([C][C]1[C]=[C])C(=[C])[C];135.08:[C]1([C])[C][C][C]=C([C]=O)[C]1[C];136.1213:[C]1[C][C]([C][C]1[C][C])C(=[C])[C];137.0939:[C]1([C])[C][C]([C]=[C]C1([C])[C])[O];144.0913:[C]1[C][C]([C][C]1C(=[C])[C])C(=[C])[C];145.1008:[C]1[C][C]([C][C]1C(=[C])[C])C(=[C])[C];147.1185:[C]1[C][C]([C]C1([C][C])[C])C(=[C])[C];159.1169:[C]1[C][C]([C]C1([C][C])[C]=[C])C(=[C])[C];160.1199:[C]1[C][C]([C]C1([C][C])[C]=[C])C(=[C])[C];161.0953:[C]1[C][C]([C][C]1C(=[C])[C]=O)C(=[C])[C];173.1335:[C]1[C][C]([C]C1([C]([C])[C])[C]=[C])C(=[C])[C];174.1391:[C]1[C][C]([C]C1([C]([C])[C])[C]=[C])C(=[C])[C];175.1121:[C]1[C][C][C]C12[C]([C])[C][C][C]=C2[C]=O;175.1487:[C]1[C][C]([C]C1([C]([C])[C])[C]=[C])C(=[C])[C];177.1282:[C]1[C][C][C]C12[C]([C])[C][C][C]=C2[C]=O;193.1595:[C]1[C][C]([C]C12[C]([C])[C][C]([C]=[C]2)[O])[C]=[C];199.1477:[C]1[C][C]([C]C12[C]([C])[C][C][C]=C2[C])C(=[C])[C];200.1528:[C]1[C][C]([C]C12[C]([C])[C][C][C]=C2[C])C(=[C])[C];201.1633:[C]1[C][C]([C]C12[C]([C])[C][C][C]=C2[C])C(=[C])[C];217.1594:[C]1[C][C]([C]C12[C]([C])[C][C][C]=C2[C]=O)C(=[C])[C] 234.161979944 CNP0211106 C15H22O2 43.0179:[C2H4O-H]+;59.0481:[C3H5O+H]+H+;79.055:[C6H9-2H]+;81.0702:[C6H10-H]+;91.0546:[C7H9-2H]+;92.0576:[C7H9-H]+;93.0707:[C7H9]+;95.0492:[C6H9O-2H]+;95.0865:[C7H12-H]+;97.1022:[C7H12]+H+;106.0406:[C7H8O-2H]+;107.0859:[C8H12-H]+;111.0827:[C7H9O+H]+H+;119.0852:[C9H13-2H]+;121.1013:[C9H13]+;123.1178:[C9H13+H]+H+;125.0952:[C8H11O+H]+H+;131.0851:[C10H13-2H]+;133.1007:[C10H13]+;135.08:[C9H10O]+H+;136.1213:[C10H16]+;137.0939:[C9H13O]+;144.0913:[C11H14-2H]+;145.1008:[C11H14-H]+;147.1185:[C11H16-H]+;159.1169:[C12H17-2H]+;160.1199:[C12H17-H]+;161.0953:[C11H14O-H]+;173.1335:[C13H19-2H]+;174.1391:[C13H19-H]+;175.1121:[C12H15O]+;175.1487:[C13H19]+;177.1282:[C12H15O+H]+H+;193.1595:[C13H18O+2H]+H+;199.1477:[C15H20-H]+;200.1528:[C15H20]+;201.1633:[C15H20]+H+;217.1594:[C15H20O]+H+ UHFFFAOYSA DQVQLOWWWCINKG 524.2766594151403 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;106.0406_27.3;107.0859_233.1;111.0827_32.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;131.0851_93.2;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;144.0913_39.3;145.1008_36.6;147.1185_44.0;159.1169_999.0;160.1199_159.8;161.0953_32.6;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 38 63 722 722_CNP0211106 0.8600723541452202 0.7149393536027276 InChI=1S/C15H22O2/c1-9-4-13(17)15(3)11(9)5-10-6-14(2,8-16)7-12(10)15/h4,10-12,16H,5-8H2,1-3H3 1044.0;696.0;1144.0;1044.0;1539.0;1244.0;1144.0;1144.0;1044.0;1244.0;1244.0;1539.0;1144.0;1156.0;796.0;1492.0;1392.0;1592.0;796.0;1539.0;1144.0;1144.0;1144.0;1392.0;1639.0;1539.0;1156.0;1639.0;1508.0;1408.0;796.0;1144.0;1044.0;796.0;1044.0;696.0;960.0;1303.0;1203.0;1103.0;360.0 2 43.0179:[C][C][O];59.0481:[C]([C])[C][O];79.055:[C]1[C][C]([C])[C][C]1;81.0702:[C]1[C][C]([C])[C][C]1;91.0546:C1([C])=[C][C][C]([C])[C]1;92.0576:[C]1([C])[C][C]([C])[C][C]1;93.0707:[C]1([C])[C][C]([C])[C][C]1;95.0492:[C]1=[C]C([C]([C])[C]1)=O;95.0865:[C]1([C])[C][C]([C])[C][C]1;97.1022:[C]1([C])[C][C]([C])[C][C]1;105.0445:[C]1=[C]C([C]([C])[C]1[C])=O;105.0697:C1([C])=[C][C][C]([C])[C]1[C];106.0406:[C]1=[C]C([C]([C])[C]1[C])=O;107.0859:[C]1([C])[C]C([C])([C][C]1)[C];111.0827:[C]1[C]C([C])([C][C]1)[C][O];119.0852:C([C])(=[C])[C]1[C][C][C][C]1[C];121.1013:C([C])(=[C])[C]1[C][C][C][C]1[C];123.1178:C([C])(=[C])[C]1[C][C][C][C]1[C];125.0952:[C]1([C])[C]C([C])([C][C]1)[C][O];131.0851:C1([C])=[C][C]C2([C])[C]1[C][C][C]2;133.1007:[C]12[C][C][C]([C])[C]2[C][C]([C])[C]1;135.08:[C]1=[C]C(C2([C])[C]1[C][C][C]2)=O;136.1213:[C]12[C][C][C]([C])[C]2[C][C]([C])[C]1;137.0939:[C]1([C][C]C([C])([C]1[C])[C]=O)[C];144.0913:C1([C])=[C][C]C2([C])[C]1[C][C][C]2[C];145.1008:C1([C])=[C][C]C2([C])[C]1[C][C][C]2[C];147.1185:[C]12[C][C][C]([C])[C]2[C]C([C])([C]1)[C];158.107:C1([C])=[C][C]C2([C])[C]1[C][C]([C])[C]2[C];159.1169:[C]([C])[C]1[C][C]2[C][C]([C])[C][C]2[C]1[C];160.1199:[C]([C])[C]1[C][C]2[C][C]([C])[C][C]2[C]1[C];161.0953:C1([C])=[C]C(C2([C])[C]1[C][C][C]2[C])=O;173.1335:C([C])(=[C])[C]1[C][C]2[C][C]([C])[C][C]2[C]1[C];174.1391:C([C])(=[C])[C]1[C][C]2[C][C]([C])[C][C]2[C]1[C];175.1121:C1([C])=[C]C(C2([C])[C]1[C][C]([C])[C]2[C])=O;175.1487:C([C])(=[C])[C]1[C][C]2[C][C]([C])[C][C]2[C]1[C];177.1282:C1([C])=[C]C(C2([C])[C]1[C][C]([C])[C]2[C])=O;193.1595:[C]([C])[C]1[C][C]2[C]C([C])([C][C]2[C]1[C])[C][O];199.1477:C1([C])=[C][C]C2([C])[C]1[C][C]3[C]C([C])([C][C]32)[C];200.1528:C1([C])=[C][C]C2([C])[C]1[C][C]3[C]C([C])([C][C]32)[C];201.1633:C1([C])=[C][C]C2([C])[C]1[C][C]3[C]C([C])([C][C]32)[C];217.1594:C1([C])=[C]C(C2([C])[C]1[C][C]3[C]C([C])([C][C]32)[C])=O 234.161979944 CNP0356043 C15H22O2 43.0179:[C2H3O]+;59.0481:[C3H6O]+H+;79.055:[C6H8-H]+;81.0702:[C6H8]+H+;91.0546:[C7H8-H]+;92.0576:[C7H10-2H]+;93.0707:[C7H10-H]+;95.0492:[C6H5O+H]+H+;95.0865:[C7H10]+H+;97.1022:[C7H10+2H]+H+;105.0445:[C7H7O-2H]+;105.0697:[C8H10-H]+;106.0406:[C7H7O-H]+;107.0859:[C8H12-H]+;111.0827:[C7H12O-H]+;119.0852:[C9H12-H]+;121.1013:[C9H12]+H+;123.1178:[C9H12+2H]+H+;125.0952:[C8H14O-H]+;131.0851:[C10H12-H]+;133.1007:[C10H14-H]+;135.08:[C9H9O+H]+H+;136.1213:[C10H14+H]+H+;137.0939:[C9H12O]+H+;144.0913:[C11H14-2H]+;145.1008:[C11H14-H]+;147.1185:[C11H16-H]+;158.107:[C12H16-2H]+;159.1169:[C12H17-2H]+;160.1199:[C12H17-H]+;161.0953:[C11H14O-H]+;173.1335:[C13H18-H]+;174.1391:[C13H18]+;175.1121:[C12H16O-H]+;175.1487:[C13H18]+H+;177.1282:[C12H16O]+H+;193.1595:[C13H21O]+;199.1477:[C15H21-2H]+;200.1528:[C15H21-H]+;201.1633:[C15H21]+;217.1594:[C15H20O]+H+ UHFFFAOYSA UVSPCYVKHYHCBU 524.0898746218684 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0445_28.6;105.0697_93.2;106.0406_27.3;107.0859_233.1;111.0827_32.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;131.0851_93.2;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;144.0913_39.3;145.1008_36.6;147.1185_44.0;158.107_39.3;159.1169_999.0;160.1199_159.8;161.0953_32.6;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 41 63 722 722_CNP0356043 0.86010157783148 0.714548634412461 InChI=1S/C15H22O2/c1-10(9-16)12-5-4-6-13-11(2)14(17)7-8-15(12,13)3/h9,12-14,17H,1-2,4-8H2,3H3 796.0;696.0;1244.0;1044.0;1639.0;1244.0;796.0;1044.0;1144.0;1156.0;1592.0;1056.0;696.0;1156.0;1044.0;1044.0;696.0;1156.0;1044.0;1044.0;796.0;1244.0;1044.0;1639.0;908.0;808.0;1044.0;1244.0;1144.0;796.0;1044.0;696.0;896.0;1203.0;1103.0;1103.0;360.0 2 43.0179:[C]([C])[O];59.0481:[C][C][C][O];79.055:[C]([C][C])[C][C]=[C];81.0702:[C]([C][C])[C][C]=[C];92.0576:[C]([C][C])[C]C(=[C])[C];93.0707:[C]1[C][C][C][C]([C])[C]1;95.0492:[C]([C])[C]C(=[C])[C]=O;95.0865:[C]1[C][C][C][C]([C])[C]1;97.1022:[C]1[C][C][C][C]([C])[C]1;105.0697:[C]1[C][C]C(=[C])[C][C]1[C];106.0406:C(=[C])([C]=O)[C][C]([C])[C];107.0859:[C]1[C][C]C(=[C])[C][C]1[C];111.0827:[C]([C][C])[C]C(=[C])[C]=O;119.0852:[C]1[C][C]C(=[C])[C]([C])[C]1[C];121.1013:[C]1[C][C][C][C]([C])[C]1[C]=[C];123.1178:[C]1[C][C][C]C([C])([C][C])[C]1;125.0952:[C]1[C][C](C(=[C])[C][C]1[C])[O];133.1007:[C]([C])[C]1C(=[C])[C][C][C][C]1[C];135.08:[C]1[C][C][C][C][C]1C(=[C])[C]=O;136.1213:[C]1[C][C][C]C([C])([C])[C]1[C]=[C];137.0939:[C]1[C][C](C(=[C])[C]([C])[C]1[C])[O];145.1008:[C]1[C][C][C]([C]=[C])[C]([C])[C]1[C]=[C];147.1185:[C]1[C][C][C]([C]=[C])[C]([C])[C]1[C]=[C];158.107:[C]1[C][C][C]([C]=[C])[C]([C])[C]1C(=[C])[C];159.1169:[C]1[C][C][C]2C(=[C])[C][C][C]C2([C])[C]1;160.1199:[C]1[C][C][C]2C(=[C])[C][C][C]C2([C])[C]1;161.0953:[C]1[C][C][C]([C]=[C])[C][C]1C(=[C])[C]=O;173.1335:[C]1[C][C][C]([C]=[C])C([C])([C][C])[C]1[C]=[C];174.1391:[C]1[C][C][C]([C]=[C])C([C])([C][C])[C]1[C]=[C];175.1121:[C]1[C][C][C]([C]=[C])[C]([C])[C]1C(=[C])[C]=O;175.1487:[C]1[C][C][C]([C]=[C])C([C])([C][C])[C]1[C]=[C];177.1282:[C]1[C][C][C]([C]=[C])[C]([C])[C]1C(=[C])[C]=O;193.1595:[C]1[C][C][C]2C(=[C])[C]([C][C][C]2[C]1[C]=[C])[O];199.1477:[C]1[C][C][C]2C(=[C])[C][C][C]C2([C])[C]1C(=[C])[C];200.1528:[C]1[C][C][C]2C(=[C])[C][C][C]C2([C])[C]1C(=[C])[C];201.1633:[C]1[C][C][C]2C(=[C])[C][C][C]C2([C])[C]1C(=[C])[C];217.1594:[C]1[C][C][C]2C(=[C])[C][C][C]C2([C])[C]1C(=[C])[C]=O 234.161979944 CNP0124190 C15H22O2 43.0179:[C2H4O-H]+;59.0481:[C3H6O]+H+;79.055:[C6H9-2H]+;81.0702:[C6H9]+;92.0576:[C7H10-2H]+;93.0707:[C7H11-2H]+;95.0492:[C6H8O-H]+;95.0865:[C7H11]+;97.1022:[C7H11+H]+H+;105.0697:[C8H10-H]+;106.0406:[C7H8O-2H]+;107.0859:[C8H10]+H+;111.0827:[C7H10O]+H+;119.0852:[C9H12-H]+;121.1013:[C9H13]+;123.1178:[C9H15]+;125.0952:[C8H12O]+H+;133.1007:[C10H14-H]+;135.08:[C9H11O]+;136.1213:[C10H15]+H+;137.0939:[C9H14O-H]+;145.1008:[C11H15-2H]+;147.1185:[C11H15]+;158.107:[C12H16-2H]+;159.1169:[C12H17-2H]+;160.1199:[C12H17-H]+;161.0953:[C11H13O]+;173.1335:[C13H19-2H]+;174.1391:[C13H19-H]+;175.1121:[C12H16O-H]+;175.1487:[C13H19]+;177.1282:[C12H16O]+H+;193.1595:[C13H18O+2H]+H+;199.1477:[C15H20-H]+;200.1528:[C15H20]+;201.1633:[C15H20]+H+;217.1594:[C15H20O]+H+ UHFFFAOYSA SBXCSAUFAWMPOI 523.8034559621494 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0697_93.2;106.0406_27.3;107.0859_233.1;111.0827_32.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;145.1008_36.6;147.1185_44.0;158.107_39.3;159.1169_999.0;160.1199_159.8;161.0953_32.6;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 37 63 722 722_CNP0124190 0.8592527906635417 0.7143751024201687 InChI=1S/C15H22O2/c1-9-6-5-7-10(2)13(16)14(17)12-11(9)8-15(12,3)4/h7,11-12,14,17H,1,5-6,8H2,2-4H3 1044.0;1044.0;796.0;1244.0;1144.0;796.0;796.0;696.0;1492.0;1244.0;1244.0;1144.0;796.0;796.0;1256.0;1056.0;796.0;696.0;1144.0;1256.0;1056.0;1044.0;696.0;796.0;1256.0;1056.0;1520.0;1244.0;1144.0;1056.0;1056.0;796.0;1056.0;1144.0;1203.0;1103.0;1103.0;360.0 2 43.0179:[C]([C])[O];79.055:[C]([C][C]=[C])[C]=[C];81.0702:[C]1[C]C([C])([C])[C]1;91.0546:[C](=[C])[C]1[C][C]([C])[C]1;92.0576:[C](=[C])[C]1[C][C]([C])[C]1;93.0707:[C]([C][C]=[C][C])[C]=[C];95.0492:[C][C][C]=C([C])[C]=O;95.0865:[C]([C][C]=[C][C])[C]=[C];97.1022:[C](=[C])[C][C][C]([C])[C];105.0445:[C]([C][C]=[C][C]=O)[C]=[C];105.0697:C(=[C])([C])[C]1[C][C]([C])[C]1;106.0406:[C]([C][C]=[C][C]=O)[C]=[C];107.0859:[C](=[C])[C]1[C]C([C])([C])[C]1;111.0827:[C]1[C]C([C])([C])[C]1[C][O];117.0696:[C](=[C])[C]1[C]C([C])([C])[C]1[C];119.0852:[C](=[C])[C]1[C]C([C])([C])[C]1[C];121.1013:C(=[C])([C])[C]1[C]C([C])([C])[C]1;123.1178:C(=[C])([C])[C]1[C]C([C])([C])[C]1;125.0952:[C](=[C])[C]1[C][C]([C])[C]1[C][O];131.0851:C(=[C])([C])[C]1[C]C([C])([C])[C]1[C];133.1007:C(=[C])([C])[C]1[C]C([C])([C])[C]1[C];135.08:[C]([C][C]=C([C])[C]=O)C(=[C])[C];136.1213:[C]([C])C(=[C])[C]1[C]C([C])([C])[C]1;137.0939:[C](=[C])[C]1[C]C([C])([C])[C]1[C][O];145.1008:[C]([C])C(=[C])[C]1[C]C([C])([C])[C]1[C];147.1185:[C]([C])C(=[C])[C]1[C]C([C])([C])[C]1[C];158.107:[C]([C][C])C(=[C])[C]1[C]C([C])([C])[C]1[C];159.1169:[C]([C][C]=[C])C(=[C])[C]1[C]C([C])([C])[C]1;160.1199:[C]([C][C]=[C])C(=[C])[C]1[C]C([C])([C])[C]1;161.0953:[C]1[C][C]=C([C])C([C][C][C]C1=[C])=O;175.1121:[C]1[C][C]=C([C])C([C][C][C]([C])C1=[C])=O;175.1487:[C]([C][C]=[C][C])C(=[C])[C]1[C]C([C])([C])[C]1;177.1282:[C]([C])=C([C])C([C][C]1[C][C]C1([C])[C])=O;193.1595:[C]([C][C]=[C])C(=[C])[C]1[C]C([C])([C])[C]1[C][O];199.1477:[C]1[C][C]=C([C])[C][C][C]2[C]([C]C2([C])[C])C1=[C];200.1528:[C]1[C][C]=C([C])[C][C][C]2[C]([C]C2([C])[C])C1=[C];201.1633:[C]1[C][C]=C([C])[C][C][C]2[C]([C]C2([C])[C])C1=[C];217.1594:[C]1[C][C]=C([C])C([C][C]2[C]([C]C2([C])[C])C1=[C])=O 234.161979944 CNP0109835 C15H22O2 43.0179:[C2H3O]+;79.055:[C6H7]+;81.0702:[C6H10-H]+;91.0546:[C7H9-2H]+;92.0576:[C7H9-H]+;93.0707:[C7H10-H]+;95.0492:[C6H8O-H]+;95.0865:[C7H10]+H+;97.1022:[C7H11+H]+H+;105.0445:[C7H7O-2H]+;105.0697:[C8H11-2H]+;106.0406:[C7H7O-H]+;107.0859:[C8H12-H]+;111.0827:[C7H12O-H]+;117.0696:[C9H11-2H]+;119.0852:[C9H11]+;121.1013:[C9H14-H]+;123.1178:[C9H14]+H+;125.0952:[C8H11O+H]+H+;131.0851:[C10H13-2H]+;133.1007:[C10H13]+;135.08:[C9H11O]+;136.1213:[C10H16]+;137.0939:[C9H14O-H]+;145.1008:[C11H15-2H]+;147.1185:[C11H15]+;158.107:[C12H16-2H]+;159.1169:[C12H17-2H]+;160.1199:[C12H17-H]+;161.0953:[C11H12O]+H+;175.1121:[C12H14O]+H+;175.1487:[C13H20-H]+;177.1282:[C12H16O]+H+;193.1595:[C13H19O+H]+H+;199.1477:[C15H20-H]+;200.1528:[C15H20]+;201.1633:[C15H20]+H+;217.1594:[C15H20O]+H+ UHFFFAOYSA AXGJIHAKGFPXOX 523.6762474658972 43.0179_37.3;79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0445_28.6;105.0697_93.2;106.0406_27.3;107.0859_233.1;111.0827_32.6;117.0696_86.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;131.0851_93.2;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;145.1008_36.6;147.1185_44.0;158.107_39.3;159.1169_999.0;160.1199_159.8;161.0953_32.6;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 38 63 722 722_CNP0109835 0.8597035308767341 0.7129251286622474 InChI=1S/C15H22O2/c1-8(2)11-6-13-10(4)14(16)7-12(13)9(3)5-15(11)17/h6,8-9,12,15,17H,5,7H2,1-4H3 696.0;1144.0;1156.0;1056.0;1703.0;1256.0;1156.0;696.0;1056.0;1256.0;1244.0;1539.0;1060.0;1044.0;796.0;1903.0;1539.0;1156.0;1056.0;1044.0;1903.0;1703.0;796.0;1656.0;696.0;1639.0;1520.0;1320.0;1520.0;1420.0;796.0;1156.0;1056.0;808.0;1056.0;1044.0;696.0;1203.0;1103.0;1103.0;360.0 2 43.0179:[C]([C])=O;59.0481:[C][C][C][O];79.055:[C]([C])([C])C(=[C])[C];81.0702:[C]([C])([C])C(=[C])[C];91.0546:C1([C])=C([C])[C][C][C]1;92.0576:[C]([C])([C])C(=[C])[C][C];93.0707:[C]([C])([C])C(=[C])[C][C];95.0492:C1([C])=[C][C][C]C1=O;95.0865:[C]([C])([C])C(=[C])[C][C];97.1022:[C]([C])([C])C(=[C])[C][C];105.0445:C1([C])=[C][C]([C]C1=O)[C];105.0697:[C]([C])[C]1[C][C]C([C])=[C]1;106.0406:C1([C])=C([C])[C][C]C1=O;107.0859:[C]([C])([C])[C]=[C][C]=[C][C];111.0827:[C]([C])([C])C(=[C])[C]([C])[O];117.0696:[C]([C])[C]1[C][C]C([C])=C1[C];119.0852:[C]([C])([C])[C]1[C][C]C([C])=[C]1;121.1013:[C]([C])([C])C(=[C])[C][C][C][C];123.1178:[C]([C])([C])C(=[C])[C][C][C][C];125.0952:[C]([C])C(=[C])[C]([C][C][C])[O];131.0851:[C]([C])([C])[C]1[C][C]C([C])=C1[C];133.1007:[C]([C])([C])[C]1[C][C]C([C])=C1[C];135.08:[C]([C])([C])[C]1[C]C(C([C])=[C]1)=O;136.1213:[C]([C])([C])[C]=[C][C][C][C]([C])[C];137.0939:[C]([C])([C])[C]1[C]C(C([C])=[C]1)=O;144.0913:[C]([C])([C])[C]=[C]C1=C([C])[C][C][C]1;145.1008:[C]([C])([C])C1=[C][C][C][C]([C])[C][C]1;147.1185:[C]([C])([C])C1=[C][C][C][C]([C])[C][C]1;159.1169:[C]([C])([C])C1=[C][C][C]([C])[C]([C])[C][C]1;160.1199:[C]([C])([C])C1=[C][C][C]([C])[C]([C])[C][C]1;161.0953:[C]([C])([C])[C]=[C]C1=C([C])C([C][C]1)=O;173.1335:[C]([C])([C])C1=[C]C(=[C][C])[C][C]([C])[C][C]1;174.1391:[C]([C])([C])C1=[C]C(=[C][C])[C][C]([C])[C][C]1;175.1121:[C]1([C])[C][C][C]=[C]C2=C([C])C([C][C]12)=O;175.1487:[C]([C])([C])C1=[C]C(=[C][C])[C][C]([C])[C][C]1;177.1282:[C]([C])C1=[C]C(=[C][C])[C][C]([C])[C][C]1[O];193.1595:[C]([C])([C])C1=[C]C(=[C][C])[C][C]([C])[C][C]1[O];199.1477:[C]([C])([C])C1=[C]C2=C([C])[C][C][C]2[C]([C])[C][C]1;200.1528:[C]([C])([C])C1=[C]C2=C([C])[C][C][C]2[C]([C])[C][C]1;201.1633:[C]([C])([C])C1=[C]C2=C([C])[C][C][C]2[C]([C])[C][C]1;217.1594:[C]([C])([C])C1=[C]C2=C([C])C([C][C]2[C]([C])[C][C]1)=O 234.161979944 CNP0361856 C15H22O2 43.0179:[C2H2O]+H+;59.0481:[C3H5O+H]+H+;79.055:[C6H8-H]+;81.0702:[C6H8]+H+;91.0546:[C7H7]+;92.0576:[C7H10-2H]+;93.0707:[C7H10-H]+;95.0492:[C6H6O]+H+;95.0865:[C7H10]+H+;97.1022:[C7H10+2H]+H+;105.0445:[C7H7O-2H]+;105.0697:[C8H10-H]+;106.0406:[C7H7O-H]+;107.0859:[C8H11]+;111.0827:[C7H12O-H]+;117.0696:[C9H11-2H]+;119.0852:[C9H12-H]+;121.1013:[C9H14-H]+;123.1178:[C9H14]+H+;125.0952:[C8H13O]+;131.0851:[C10H13-2H]+;133.1007:[C10H13]+;135.08:[C9H12O-H]+;136.1213:[C10H15]+H+;137.0939:[C9H12O]+H+;144.0913:[C11H14-2H]+;145.1008:[C11H15-2H]+;147.1185:[C11H15]+;159.1169:[C12H17-2H]+;160.1199:[C12H17-H]+;161.0953:[C11H14O-H]+;173.1335:[C13H18-H]+;174.1391:[C13H18]+;175.1121:[C12H13O+H]+H+;175.1487:[C13H18]+H+;177.1282:[C12H17O]+;193.1595:[C13H20O]+H+;199.1477:[C15H20-H]+;200.1528:[C15H20]+;201.1633:[C15H20]+H+;217.1594:[C15H20O]+H+ UHFFFAOYSA CYDOPCBUSSJNHM 522.6133369390608 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0445_28.6;105.0697_93.2;106.0406_27.3;107.0859_233.1;111.0827_32.6;117.0696_86.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;131.0851_93.2;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;144.0913_39.3;145.1008_36.6;147.1185_44.0;159.1169_999.0;160.1199_159.8;161.0953_32.6;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 41 63 722 722_CNP0361856 0.8601761109875784 0.7120977951812737 InChI=1S/C15H22O2/c1-10(9-16)13-8-15(3)11(2)5-4-6-12(15)7-14(13)17/h7,9,11,13-14,17H,1,4-6,8H2,2-3H3 960.0;1144.0;1492.0;1392.0;1508.0;1408.0;1056.0;1308.0;1044.0;1520.0;1244.0;1420.0;1044.0;1144.0;1244.0;796.0;696.0;1144.0;1256.0;1056.0;1044.0;696.0;1044.0;1256.0;1056.0;908.0;808.0;1056.0;1244.0;1144.0;1056.0;1044.0;1044.0;896.0;1203.0;1103.0;1103.0;360.0 2 43.0179:[C]([C])[O];59.0481:[C]([C])[C][O];79.055:[C]([C])[C]([C])[C]=[C];81.0702:[C]([C])[C]([C])[C]=[C];92.0576:[C]1[C][C][C][C]([C])[C]1;93.0707:[C]1[C][C][C][C]([C])[C]1;95.0492:C(=[C])([C]=O)[C]([C])[C];95.0865:[C]1[C][C][C][C]([C])[C]1;97.1022:[C]([C][C])[C]([C])[C][C];105.0445:C(=[C])([C]=O)[C]([C])[C][C];105.0697:[C]1[C][C]C(=[C])[C]([C])[C]1;106.0406:C(=[C])([C]=O)[C]([C])[C][C];107.0859:[C]1[C][C]C(=[C])[C]([C])[C]1;111.0827:[C]1=[C][C]([C][C][C]1[C])[O];119.0852:[C]1[C][C]C(=[C])C([C])([C])[C]1;121.1013:[C]1[C][C]C(=[C])[C]([C])[C]1[C];123.1178:[C]1[C][C]C(=[C])[C]([C])[C]1[C];125.0952:C1([C])=[C][C]([C][C][C]1[C])[O];131.0851:[C]1[C][C]C(=[C][C])[C]([C])[C]1[C];133.1007:[C]1[C][C]C(=[C][C])[C]([C])[C]1[C];135.08:[C](=[C])[C]1[C][C]([C])[C]=[C][C]1[O];136.1213:[C]1[C][C]C(=[C])C([C])([C])[C]1[C];137.0939:[C]1[C][C]C(=[C][C][O])[C]([C])[C]1;145.1008:[C]1[C][C]C(=[C][C])C([C])([C])[C]1[C];147.1185:[C]1[C][C]C(=[C][C])C([C])([C])[C]1[C];159.1169:[C]1[C][C]C2=[C][C][C][C]C2([C])[C]1[C];160.1199:[C]1[C][C]C2=[C][C][C][C]C2([C])[C]1[C];161.0953:C(=[C])([C]=O)[C]1[C][C]([C])C([C])=[C][C]1;173.1335:[C]1[C][C]C(=[C])C([C])([C][C][C]=[C])[C]1[C];174.1391:[C]1[C][C]C(=[C])C([C])([C][C][C]=[C])[C]1[C];175.1121:[C]([C])C1=[C][C][C]([C][C]1[C])C(=[C])[C]=O;175.1487:[C]1[C][C]C(=[C])C([C])([C][C][C]=[C])[C]1[C];177.1282:[C][C][C]C1=[C][C]([C]([C][C]1[C])[C]=[C])[O];193.1595:[C]1[C][C]C2=[C][C]([C]([C]C2([C])[C]1)[C]=[C])[O];199.1477:[C]1[C][C]C2=[C][C][C]([C]C2([C])[C]1[C])C(=[C])[C];200.1528:[C]1[C][C]C2=[C][C][C]([C]C2([C])[C]1[C])C(=[C])[C];201.1633:[C]1[C][C]C2=[C][C][C]([C]C2([C])[C]1[C])C(=[C])[C];217.1594:[C]1[C][C]C2=[C][C][C]([C]C2([C])[C]1[C])C(=[C])[C]=O 234.161979944 CNP0073292 C15H22O2 43.0179:[C2H3O]+;59.0481:[C3H5O+H]+H+;79.055:[C6H8-H]+;81.0702:[C6H8]+H+;92.0576:[C7H10-2H]+;93.0707:[C7H10-H]+;95.0492:[C6H6O]+H+;95.0865:[C7H10]+H+;97.1022:[C7H13]+;105.0445:[C7H7O-2H]+;105.0697:[C8H11-2H]+;106.0406:[C7H7O-H]+;107.0859:[C8H11]+;111.0827:[C7H9O+H]+H+;119.0852:[C9H13-2H]+;121.1013:[C9H14-H]+;123.1178:[C9H14]+H+;125.0952:[C8H11O+H]+H+;131.0851:[C10H13-2H]+;133.1007:[C10H13]+;135.08:[C9H11O]+;136.1213:[C10H16]+;137.0939:[C9H13O]+;145.1008:[C11H15-2H]+;147.1185:[C11H15]+;159.1169:[C12H17-2H]+;160.1199:[C12H17-H]+;161.0953:[C11H12O]+H+;173.1335:[C13H19-2H]+;174.1391:[C13H19-H]+;175.1121:[C12H14O]+H+;175.1487:[C13H19]+;177.1282:[C12H17O]+;193.1595:[C13H18O+2H]+H+;199.1477:[C15H20-H]+;200.1528:[C15H20]+;201.1633:[C15H20]+H+;217.1594:[C15H20O]+H+ UHFFFAOYSA WXHOVSPTBDPGDA 522.0068559863352 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0445_28.6;105.0697_93.2;106.0406_27.3;107.0859_233.1;111.0827_32.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;131.0851_93.2;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;145.1008_36.6;147.1185_44.0;159.1169_999.0;160.1199_159.8;161.0953_32.6;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 38 63 722 722_CNP0073292 0.858562822142094 0.7118032626976667 InChI=1S/C15H22O2/c1-9(2)11-6-5-10(3)14-12(7-11)15(4,17)8-13(14)16/h7,9-10,17H,5-6,8H2,1-4H3 696.0;696.0;1244.0;796.0;1492.0;1392.0;1392.0;1256.0;796.0;696.0;1244.0;1320.0;1044.0;1320.0;1144.0;1392.0;1492.0;1392.0;796.0;1392.0;1244.0;1044.0;1056.0;1244.0;1256.0;796.0;1639.0;1539.0;1439.0;1044.0;1156.0;1056.0;796.0;1056.0;696.0;696.0;1203.0;1103.0;1103.0;360.0 2 43.0179:[C]([C])=O;59.0481:[C]([C])([C])[O];79.055:[C]([C])C(=[C])[C][C];81.0702:[C]([C])([C])C([C])=[C];91.0546:[C]([C])([C])[C]=[C][C]=[C];92.0576:[C]([C])([C])[C]=[C][C]=[C];93.0707:[C]([C])([C])[C]=[C][C]=[C];95.0492:C1([C][C]([C])[C]=[C]1)=O;95.0865:[C]([C])C(=[C])[C]([C])[C];97.1022:[C]([C])C(=[C])[C]([C])[C];103.0562:[C]1[C][C]([C])[C]=[C][C]=[C]1;105.0445:C1([C])=[C]C([C][C]1[C])=O;105.0697:[C]1[C][C]([C])[C]=[C][C]=[C]1;106.0406:C1([C])=[C]C([C][C]1[C])=O;107.0859:[C]1[C][C]([C])[C]=[C][C]=[C]1;111.0827:[C]([C])([C])[C]=[C][C]([C])[O];119.0852:[C]([C])([C])[C]=[C][C]=[C][C][C];121.1013:[C]([C])([C])[C]=[C][C]=[C][C][C];123.1178:[C]([C][C][C])C(=[C])[C]([C])[C];125.0952:[C]([C])([C])[C]=[C]C([C])([C])[O];131.0851:[C]1[C][C]([C])[C]=[C][C]=C1[C][C];133.1007:[C]1[C][C]([C])[C]=[C][C]=C1[C][C];135.08:[C]([C])([C])C1=[C][C]([C])[C]C1=O;136.1213:[C]1[C][C]([C])[C]=[C][C]=C1[C][C];137.0939:[C]([C])([C])C1=[C][C]([C])[C]C1=O;147.1185:[C]1[C][C]([C])[C]=[C][C]=C1[C]([C])[C];158.107:[C]1[C][C]([C])C(=[C][C]=C1[C]([C])[C])[C];159.1169:[C]1[C][C]([C])C(=[C][C]=C1[C]([C])[C])[C];160.1199:[C]1[C][C]([C])C(=[C][C]=C1[C]([C])[C])[C];161.0953:[C]1[C][C]([C])C(=[C][C]=C1[C][C])[C]=O;173.1335:[C]1[C][C]([C])[C]=C([C]=C1[C]([C])[C])[C][C];174.1391:[C]1[C][C]([C])[C]=C([C]=C1[C]([C])[C])[C][C];175.1121:[C]1[C][C]([C])C(=[C][C]=C1[C]([C])[C])[C]=O;175.1487:[C]1[C][C]([C])[C]=C([C]=C1[C]([C])[C])[C][C];177.1282:[C]1[C][C]([C])C(=[C][C]=C1[C]([C])[C])[C]=O;193.1595:[C]1[C][C]([C])[C]=C([C]=C1[C]([C])[C])[C]([C])[O];199.1477:[C]1[C][C]([C])C2=C([C]=C1[C]([C])[C])[C]([C])[C][C]2;200.1528:[C]1[C][C]([C])C2=C([C]=C1[C]([C])[C])[C]([C])[C][C]2;201.1633:[C]1[C][C]([C])C2=C([C]=C1[C]([C])[C])[C]([C])[C][C]2;217.1594:[C]1[C][C]([C])C2=C([C]=C1[C]([C])[C])[C]([C])[C]C2=O 234.161979944 CNP0431013 C15H22O2 43.0179:[C2H2O]+H+;59.0481:[C3H6O]+H+;79.055:[C6H9-2H]+;81.0702:[C6H10-H]+;91.0546:[C7H8-H]+;92.0576:[C7H8]+;93.0707:[C7H8]+H+;95.0492:[C6H4O+2H]+H+;95.0865:[C7H12-H]+;97.1022:[C7H12]+H+;103.0562:[C8H9-2H]+;105.0445:[C7H5O]+;105.0697:[C8H9]+;106.0406:[C7H5O]+H+;107.0859:[C8H9+H]+H+;111.0827:[C7H10O]+H+;119.0852:[C9H12-H]+;121.1013:[C9H12]+H+;123.1178:[C9H16-H]+;125.0952:[C8H12O]+H+;131.0851:[C10H13-2H]+;133.1007:[C10H13]+;135.08:[C9H10O]+H+;136.1213:[C10H13+2H]+H+;137.0939:[C9H10O+2H]+H+;147.1185:[C11H16-H]+;158.107:[C12H16-2H]+;159.1169:[C12H16-H]+;160.1199:[C12H16]+;161.0953:[C11H13O]+;173.1335:[C13H18-H]+;174.1391:[C13H18]+;175.1121:[C12H16O-H]+;175.1487:[C13H18]+H+;177.1282:[C12H16O]+H+;193.1595:[C13H20O]+H+;199.1477:[C15H20-H]+;200.1528:[C15H20]+;201.1633:[C15H20]+H+;217.1594:[C15H20O]+H+ UHFFFAOYSA LCQMNDUQIYLJLG 521.790947473777 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;103.0562_34.6;105.0445_28.6;105.0697_93.2;106.0406_27.3;107.0859_233.1;111.0827_32.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;131.0851_93.2;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;147.1185_44.0;158.107_39.3;159.1169_999.0;160.1199_159.8;161.0953_32.6;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 40 63 722 722_CNP0431013 0.8600210618986521 0.7115251807681912 InChI=1S/C15H22O2/c1-9-5-6-13(16)10(2)7-11-12(9)8-15(3,4)14(11)17/h7,9,13,16H,5-6,8H2,1-4H3 796.0;696.0;1156.0;1056.0;1539.0;1439.0;1439.0;1144.0;1320.0;1420.0;1903.0;1408.0;1492.0;1308.0;1156.0;1044.0;1492.0;1392.0;1392.0;796.0;1156.0;1056.0;796.0;1392.0;696.0;1256.0;1156.0;1056.0;1639.0;1539.0;1439.0;1044.0;1539.0;1439.0;796.0;1439.0;696.0;1144.0;1303.0;1203.0;1103.0;360.0 2 43.0179:[C]([C])[O];59.0481:[C]([C])[C][O];79.055:[C]([C])[C]C([C])=[C];81.0702:[C]([C])[C]C([C])=[C];91.0546:[C]=1[C]C([C])([C])[C][C]1;92.0576:[C]=1[C]C([C])([C])[C][C]1;93.0707:[C]=1[C]C([C])([C])[C][C]1;95.0492:[C]=1[C][C]([C])C([C]1)=O;95.0865:[C]([C][C][C])[C][C][C];97.1022:[C]([C][C][C])[C][C][C];103.0562:C1([C])=[C][C]C([C])([C])[C]1;105.0445:C1([C])=[C][C][C]([C])C1=O;105.0697:[C]([C])C([C])=[C][C]=[C][C];106.0406:C1([C])=[C][C][C]([C])C1=O;107.0859:[C]([C][C][C])[C]C([C])=[C];111.0827:[C]([C][C])[C](C([C])=[C])[O];119.0852:[C]([C])([C])C([C])=[C][C]=[C][C];121.1013:[C]([C])([C])C([C])=[C][C]=[C][C];123.1178:[C]([C])([C])C([C][C]([C])[C])=[C];125.0952:[C]([C][C][C])[C](C([C])=[C])[O];131.0851:[C]1[C][C]([C])[C]=[C][C]=C([C])[C]1;133.1007:[C]1[C][C]([C])[C]=[C][C]=C([C])[C]1;135.08:[C]([C])C=1[C]C([C])([C])C([C]1)=O;136.1213:[C][C][C]([C])C([C][C]([C])[C])=[C];137.0939:[C]([C])C=1[C]C([C])([C])C([C]1)=O;144.0913:[C]1[C][C]([C])C([C])=[C][C]=C([C])[C]1;145.1008:[C]1[C][C]([C])C([C])=[C][C]=C([C])[C]1;147.1185:[C]1[C][C]([C])C([C])=[C][C]=C([C])[C]1;158.107:[C]([C])C=1[C]C([C])([C])[C]C1[C]=[C][C];159.1169:[C]([C])C=1[C]C([C])([C])[C]C1[C]=[C][C];160.1199:[C]([C])C=1[C]C([C])([C])[C]C1[C]=[C][C];161.0953:[C]([C])=[C]C1=C([C]C([C])([C])C1=O)[C];173.1335:[C]([C])([C])C=1[C]C([C])([C])[C]C1[C]=[C][C];174.1391:[C]([C])([C])C=1[C]C([C])([C])[C]C1[C]=[C][C];175.1121:[C]([C])C=1[C]C([C])([C])C(C1[C]=[C][C])=O;175.1487:[C]([C])([C])C=1[C]C([C])([C])[C]C1[C]=[C][C];177.1282:[C]([C])C=1[C]C([C])([C])C(C1[C]=[C][C])=O;193.1595:[C]1[C][C]C([C][C]([C])[C])=[C][C]=C([C])[C]1[O];199.1477:[C]1[C][C]([C])C=2[C]C([C])([C])[C]C2[C]=C([C])[C]1;200.1528:[C]1[C][C]([C])C=2[C]C([C])([C])[C]C2[C]=C([C])[C]1;201.1633:[C]1[C][C]([C])C=2[C]C([C])([C])[C]C2[C]=C([C])[C]1;217.1594:[C]1[C][C]([C])C=2[C]C([C])([C])C(C2[C]=C([C])[C]1)=O 234.161979944 CNP0295254 C15H22O2 43.0179:[C2H4O-H]+;59.0481:[C3H6O]+H+;79.055:[C6H8-H]+;81.0702:[C6H8]+H+;91.0546:[C7H8-H]+;92.0576:[C7H8]+;93.0707:[C7H8]+H+;95.0492:[C6H5O+H]+H+;95.0865:[C7H11]+;97.1022:[C7H11+H]+H+;103.0562:[C8H9-2H]+;105.0445:[C7H6O-H]+;105.0697:[C8H10-H]+;106.0406:[C7H6O]+;107.0859:[C8H12-H]+;111.0827:[C7H11O]+;119.0852:[C9H12-H]+;121.1013:[C9H12]+H+;123.1178:[C9H14]+H+;125.0952:[C8H14O-H]+;131.0851:[C10H12-H]+;133.1007:[C10H12]+H+;135.08:[C9H12O-H]+;136.1213:[C10H16]+;137.0939:[C9H12O]+H+;144.0913:[C11H14-2H]+;145.1008:[C11H14-H]+;147.1185:[C11H14]+H+;158.107:[C12H16-2H]+;159.1169:[C12H16-H]+;160.1199:[C12H16]+;161.0953:[C11H13O]+;173.1335:[C13H18-H]+;174.1391:[C13H18]+;175.1121:[C12H16O-H]+;175.1487:[C13H18]+H+;177.1282:[C12H16O]+H+;193.1595:[C13H19O+H]+H+;199.1477:[C15H21-2H]+;200.1528:[C15H21-H]+;201.1633:[C15H21]+;217.1594:[C15H20O]+H+ UHFFFAOYSA XWJRORQTJORDHX 521.5870981223334 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;103.0562_34.6;105.0445_28.6;105.0697_93.2;106.0406_27.3;107.0859_233.1;111.0827_32.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;131.0851_93.2;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;144.0913_39.3;145.1008_36.6;147.1185_44.0;158.107_39.3;159.1169_999.0;160.1199_159.8;161.0953_32.6;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 42 63 722 722_CNP0295254 0.8585060181631444 0.7108280271607719 InChI=1S/C15H22O2/c1-10-5-4-7-15(3)8-6-12(11(2)9-16)14(17)13(10)15/h9,12-14,17H,1-2,4-8H2,3H3 1044.0;1144.0;1492.0;1392.0;1244.0;1144.0;1044.0;796.0;1044.0;1044.0;1256.0;1244.0;1156.0;796.0;1044.0;1156.0;796.0;696.0;1044.0;1156.0;1244.0;696.0;796.0;1156.0;908.0;808.0;1156.0;1244.0;1144.0;1056.0;1044.0;1044.0;896.0;1203.0;1103.0;1103.0;360.0 2 43.0179:[C]([C])[O];59.0481:[C]([C])[C][O];79.055:[C](=[C])[C][C]([C])[C];81.0702:[C](=[C])[C][C]([C])[C];91.0546:[C]1[C][C][C][C]C1=[C];92.0576:[C]1[C][C][C][C]C1=[C];93.0707:[C]1[C][C][C][C]C1=[C];95.0492:[C][C][C]C(=[C])[C]=O;95.0865:[C]([C][C][C][C])[C]=[C];97.1022:[C][C][C][C]([C])[C][C];105.0445:[C][C][C](C(=[C])[C]=O)[C];105.0697:[C]1[C][C][C]([C])[C]C1=[C];106.0406:[C][C][C](C(=[C])[C]=O)[C];107.0859:[C]1[C][C][C]([C])[C]C1=[C];111.0827:[C]1[C][C][C]([C][C]1[C])[O];119.0852:[C]1[C][C][C]([C])[C](C1=[C])[C];121.1013:[C]1[C][C]C([C])([C])[C]C1=[C];123.1178:[C]1[C][C]C([C])([C])[C]C1=[C];125.0952:[C]1[C][C][C]([C]C1([C])[C])[O];133.1007:[C]1[C][C]C([C])([C])[C](C1=[C])[C];135.08:[C]1[C][C]([C]=[C])[C]([C][C]1[C])[O];136.1213:[C]1[C][C]C([C])([C][C])[C]C1=[C];137.0939:[C]1[C][C][C]([C])[C](C1=[C])[C][O];147.1185:[C]1[C][C]C([C])([C][C])[C](C1=[C])[C];159.1169:[C]1[C][C]C2([C])[C][C][C][C][C]2C1=[C];160.1199:[C]1[C][C]C2([C])[C][C][C][C][C]2C1=[C];161.0953:[C]1[C][C](C(=[C])[C]=O)[C][C]C1([C])[C];173.1335:[C]1[C][C]C([C])([C][C][C][C]=[C])[C]C1=[C];174.1391:[C]1[C][C]C([C])([C][C][C][C]=[C])[C]C1=[C];175.1121:[C]1[C][C](C(=[C])[C]=O)[C][C]([C]=[C])[C]1[C];175.1487:[C]1[C][C]C([C])([C][C][C][C]=[C])[C]C1=[C];177.1282:[C]1[C][C][C]([C])[C](C1=[C])[C]([C][C]=[C])[O];193.1595:[C]1[C][C][C]2[C][C][C]([C]=[C])[C]([C]2C1=[C])[O];199.1477:[C]1[C][C]C2([C])[C][C][C](C(=[C])[C])[C][C]2C1=[C];200.1528:[C]1[C][C]C2([C])[C][C][C](C(=[C])[C])[C][C]2C1=[C];201.1633:[C]1[C][C]C2([C])[C][C][C](C(=[C])[C])[C][C]2C1=[C];217.1594:[C]1[C][C]C2([C])[C][C][C](C(=[C])[C]=O)[C][C]2C1=[C] 234.161979944 CNP0323396 C15H22O2 43.0179:[C2H3O]+;59.0481:[C3H5O+H]+H+;79.055:[C6H8-H]+;81.0702:[C6H8]+H+;91.0546:[C7H9-2H]+;92.0576:[C7H9-H]+;93.0707:[C7H9]+;95.0492:[C6H8O-H]+;95.0865:[C7H11]+;97.1022:[C7H13]+;105.0445:[C7H7O-2H]+;105.0697:[C8H11-2H]+;106.0406:[C7H7O-H]+;107.0859:[C8H12-H]+;111.0827:[C7H11O]+;119.0852:[C9H12-H]+;121.1013:[C9H14-H]+;123.1178:[C9H14]+H+;125.0952:[C8H13O]+;133.1007:[C10H14-H]+;135.08:[C9H13O-2H]+;136.1213:[C10H16]+;137.0939:[C9H14O-H]+;147.1185:[C11H16-H]+;159.1169:[C12H17-2H]+;160.1199:[C12H17-H]+;161.0953:[C11H14O-H]+;173.1335:[C13H19-2H]+;174.1391:[C13H19-H]+;175.1121:[C12H14O]+H+;175.1487:[C13H19]+;177.1282:[C12H17O]+;193.1595:[C13H18O+2H]+H+;199.1477:[C15H20-H]+;200.1528:[C15H20]+;201.1633:[C15H20]+H+;217.1594:[C15H20O]+H+ UHFFFAOYSA SLEKMNBPZCOUBJ 521.0760461780484 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0445_28.6;105.0697_93.2;106.0406_27.3;107.0859_233.1;111.0827_32.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;147.1185_44.0;159.1169_999.0;160.1199_159.8;161.0953_32.6;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 37 63 722 722_CNP0323396 0.8574130846922698 0.7104205049938974 InChI=1S/C15H22O2/c1-9(2)11-6-14(17)13-7-12(16)5-10(3)15(13,4)8-11/h7,10-11,14,17H,1,5-6,8H2,2-4H3 696.0;1144.0;1056.0;796.0;1256.0;1156.0;1056.0;1244.0;1156.0;1492.0;1244.0;1539.0;1144.0;1439.0;796.0;1539.0;1439.0;1044.0;1144.0;1520.0;1320.0;796.0;1144.0;696.0;1256.0;1156.0;1056.0;1520.0;1420.0;1156.0;1156.0;1056.0;708.0;1056.0;808.0;696.0;1203.0;1103.0;1103.0;360.0 2 43.0179:[C]([C])=O;59.0481:[C][C][C][O];79.055:C(=[C])([C])[C][C][C];81.0702:C(=[C])([C])[C]([C])[C];91.0546:C(=[C])([C])[C]([C][C])[C];92.0576:C(=[C])([C])[C]([C][C])[C];93.0707:C(=[C])([C])[C]([C][C])[C];95.0492:[C](=[C])[C]([C][C][O])[C];95.0865:C(=[C])([C])[C]([C][C])[C];97.1022:C(=[C])([C])[C][C][C][C];105.0445:[C]1[C]C([C]=[C][C]1[C])=O;105.0697:[C]1([C])[C][C][C]=[C][C]1[C];106.0406:[C]1[C]C([C]=[C][C]1[C])=O;107.0859:[C]1([C])[C][C][C]=[C][C]1[C];111.0827:C(=[C])([C])[C]([C][C][O])[C];119.0852:[C]1([C])[C][C][C]=[C]C1([C])[C];121.1013:[C]1([C])[C][C][C]=[C]C1([C])[C];123.1178:C(=[C])([C])[C][C][C]([C])[C][C];125.0952:[C]1[C][C](C(=[C])[C]([C])[C]1)[O];131.0851:C(=[C])([C])[C]1[C][C][C][C]([C])[C]1;133.1007:C(=[C])([C])[C]1[C][C][C][C]([C])[C]1;135.08:[C]1([C])[C]C([C]=[C]C1([C])[C])=O;136.1213:C(=[C])([C])[C][C][C]([C])[C]([C])[C];137.0939:[C]1([C])[C]C([C]=[C]C1([C])[C])=O;144.0913:C(=[C])([C])[C]1[C][C]C(=[C])[C]([C])[C]1;145.1008:C(=[C])([C])[C]1[C][C]C(=[C])[C]([C])[C]1;147.1185:C(=[C])([C])[C]1[C][C]C(=[C])[C]([C])[C]1;159.1169:C(=[C])([C])[C]1[C][C][C]C([C])([C]1)[C][C];160.1199:C(=[C])([C])[C]1[C][C][C]C([C])([C]1)[C][C];161.0953:[C]1([C])[C]C([C]=C([C][C])C1([C])[C])=O;173.1335:C(=[C])([C])[C]1[C][C]C(=[C])C([C])([C]1)[C][C];174.1391:C(=[C])([C])[C]1[C][C]C(=[C])C([C])([C]1)[C][C];175.1121:[C]1([C])[C]C([C]=C2[C][C][C][C]C12[C])=O;175.1487:C(=[C])([C])[C]1[C][C]C(=[C])C([C])([C]1)[C][C];177.1282:[C]1([C])[C]C([C]=C2[C][C][C][C]C12[C])=O;193.1595:C(=[C])([C])[C]1[C][C](C(=[C])C([C])([C]1)[C][C])[O];199.1477:C(=[C])([C])[C]1[C][C]C2=[C][C][C][C]([C])C2([C])[C]1;200.1528:C(=[C])([C])[C]1[C][C]C2=[C][C][C][C]([C])C2([C])[C]1;201.1633:C(=[C])([C])[C]1[C][C]C2=[C][C][C][C]([C])C2([C])[C]1;217.1594:C(=[C])([C])[C]1[C][C]C2=[C]C([C][C]([C])C2([C])[C]1)=O 234.161979944 CNP0119745 C15H22O2 43.0179:[C2H2O]+H+;59.0481:[C3H5O+H]+H+;79.055:[C6H7]+;81.0702:[C6H10-H]+;91.0546:[C7H9-2H]+;92.0576:[C7H9-H]+;93.0707:[C7H9]+;95.0492:[C6H9O-2H]+;95.0865:[C7H9+H]+H+;97.1022:[C7H11+H]+H+;105.0445:[C7H7O-2H]+;105.0697:[C8H10-H]+;106.0406:[C7H7O-H]+;107.0859:[C8H10]+H+;111.0827:[C7H12O-H]+;119.0852:[C9H12-H]+;121.1013:[C9H12]+H+;123.1178:[C9H15]+;125.0952:[C8H11O+H]+H+;131.0851:[C10H13-2H]+;133.1007:[C10H13]+;135.08:[C9H12O-H]+;136.1213:[C10H17-H]+;137.0939:[C9H12O]+H+;144.0913:[C11H14-2H]+;145.1008:[C11H14-H]+;147.1185:[C11H14]+H+;159.1169:[C12H17-2H]+;160.1199:[C12H17-H]+;161.0953:[C11H14O-H]+;173.1335:[C13H18-H]+;174.1391:[C13H18]+;175.1121:[C12H15O]+;175.1487:[C13H18]+H+;177.1282:[C12H15O+H]+H+;193.1595:[C13H20O]+H+;199.1477:[C15H20-H]+;200.1528:[C15H20]+;201.1633:[C15H20]+H+;217.1594:[C15H20O]+H+ UHFFFAOYSA AHROGQKIGMNGTG 520.7773100121532 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0445_28.6;105.0697_93.2;106.0406_27.3;107.0859_233.1;111.0827_32.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;131.0851_93.2;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;144.0913_39.3;145.1008_36.6;147.1185_44.0;159.1169_999.0;160.1199_159.8;161.0953_32.6;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 40 63 722 722_CNP0119745 0.8577049129785189 0.7098760735271228 InChI=1S/C15H22O2/c1-9-8-11(16)13-14(3,4)12(17)6-7-15(13,5)10(9)2/h8,12-13,17H,2,6-7H2,1,3-5H3 796.0;696.0;1439.0;1156.0;1592.0;1492.0;1392.0;696.0;1308.0;1592.0;1492.0;1492.0;1044.0;1656.0;1539.0;1439.0;1044.0;1056.0;1044.0;1539.0;1439.0;696.0;1656.0;1392.0;1639.0;1539.0;1156.0;1639.0;1539.0;1439.0;796.0;1520.0;1420.0;796.0;1320.0;696.0;960.0;1203.0;1103.0;1103.0;360.0 2 43.0179:[C]([C])[O];59.0481:[C][C][C][O];79.055:C([C])(=[C][C])[C]=[C];81.0702:[C][C][C][C]([C])[C];91.0546:C([C])(=[C])C(=[C])[C][C];92.0576:C([C])(=[C])C(=[C])[C][C];93.0707:C([C])(=[C])C(=[C])[C][C];95.0492:C([C])(=[C][C]=O)[C]=[C];95.0865:[C]([C])C(=[C])[C]([C])[C];105.0445:C([C])(=[C]C([C])=O)[C]=[C];105.0697:C([C])(=[C])C(=[C])[C]([C])[C];106.0406:C([C])(=[C]C([C])=O)[C]=[C];107.0859:C([C])(=[C])C(=[C])[C]([C])[C];111.0827:[C]([C][C][O])[C]([C])[C]=[C];117.0696:C1([C])=[C][C][C][C]([C])C1=[C];119.0852:C1([C])=[C][C][C][C]([C])C1=[C];121.1013:[C]([C])[C]([C])C(=[C])C([C])=[C];123.1178:[C]1[C][C]C([C])([C])[C][C]1[C];125.0952:[C]1[C][C]([C]([C])[C][C]1[C])[O];131.0851:C1([C])=[C][C][C]C([C])([C])C1=[C];133.1007:C1([C])=[C][C][C]C([C])([C])C1=[C];135.08:C1([C])=[C]C([C][C]([C])C1=[C])=O;136.1213:[C]([C])C(=[C])[C]([C])[C][C]([C])[C];137.0939:[C](=[C])[C]([C])[C]([C]=O)[C]([C])[C];144.0913:[C]([C])C1([C])C(=[C])C([C])=[C][C][C]1;145.1008:[C]([C])C1([C])C(=[C])C([C])=[C][C][C]1;147.1185:[C]1[C][C]C([C])([C])[C]C1([C])[C]=[C];158.107:C1([C])=[C][C][C]([C]([C])[C])[C]([C])C1=[C];159.1169:C1([C])=[C][C][C]([C]([C])[C])[C]([C])C1=[C];160.1199:C1([C])=[C][C][C]([C]([C])[C])[C]([C])C1=[C];161.0953:[C]([C])C1([C])C(=[C])C([C])=[C]C([C]1)=O;173.1335:[C]1[C][C]C([C])([C])[C]C1([C])C(=[C])[C][C];174.1391:[C]1[C][C]C([C])([C])[C]C1([C])C(=[C])[C][C];175.1121:C1([C])=[C]C([C]([C]([C])[C])[C]([C])C1=[C])=O;175.1487:[C]1[C][C]C([C])([C])[C]C1([C])C(=[C])[C][C];177.1282:C1([C])=[C]C([C]([C]([C])[C])[C]([C])C1=[C])=O;193.1595:[C]1[C][C](C([C])([C])[C]C1([C])C(=[C])[C][C])[O];199.1477:[C]1[C][C]C([C])([C])[C]2[C][C]=C([C])C(=[C])C12[C];200.1528:[C]1[C][C]C([C])([C])[C]2[C][C]=C([C])C(=[C])C12[C];201.1633:[C]1[C][C]C([C])([C])[C]2[C][C]=C([C])C(=[C])C12[C];217.1594:[C]1[C][C]C([C])([C])[C]2C([C]=C([C])C(=[C])C12[C])=O 234.161979944 CNP0337992 C15H22O2 43.0179:[C2H4O-H]+;59.0481:[C3H6O]+H+;79.055:[C6H6]+H+;81.0702:[C6H10-H]+;91.0546:[C7H9-2H]+;92.0576:[C7H9-H]+;93.0707:[C7H9]+;95.0492:[C6H6O]+H+;95.0865:[C7H10]+H+;105.0445:[C7H7O-2H]+;105.0697:[C8H10-H]+;106.0406:[C7H7O-H]+;107.0859:[C8H11]+;111.0827:[C7H11O]+;117.0696:[C9H10-H]+;119.0852:[C9H10]+H+;121.1013:[C9H13]+;123.1178:[C9H14]+H+;125.0952:[C8H13O]+;131.0851:[C10H12-H]+;133.1007:[C10H12]+H+;135.08:[C9H10O]+H+;136.1213:[C10H15]+H+;137.0939:[C9H12O]+H+;144.0913:[C11H14-2H]+;145.1008:[C11H14-H]+;147.1185:[C11H16-H]+;158.107:[C12H16-2H]+;159.1169:[C12H16-H]+;160.1199:[C12H16]+;161.0953:[C11H14O-H]+;173.1335:[C13H19-2H]+;174.1391:[C13H19-H]+;175.1121:[C12H16O-H]+;175.1487:[C13H19]+;177.1282:[C12H16O]+H+;193.1595:[C13H21O]+;199.1477:[C15H20-H]+;200.1528:[C15H20]+;201.1633:[C15H20]+H+;217.1594:[C15H20O]+H+ UHFFFAOYSA MGYFDYDNOJDWGH 520.3782117981239 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;105.0445_28.6;105.0697_93.2;106.0406_27.3;107.0859_233.1;111.0827_32.6;117.0696_86.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;131.0851_93.2;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;144.0913_39.3;145.1008_36.6;147.1185_44.0;158.107_39.3;159.1169_999.0;160.1199_159.8;161.0953_32.6;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 41 63 722 722_CNP0337992 0.8570678461322907 0.7097748791036228 InChI=1S/C15H22O2/c1-10(9-16)12-4-6-15(3)7-5-14(17)11(2)13(15)8-12/h9,12-14,17H,1-2,4-8H2,3H3 796.0;696.0;1244.0;1044.0;1592.0;1244.0;796.0;1044.0;1144.0;1156.0;1056.0;696.0;1156.0;1044.0;1044.0;696.0;1156.0;1044.0;1044.0;796.0;1244.0;1044.0;1639.0;908.0;808.0;1044.0;1244.0;1144.0;796.0;1044.0;696.0;896.0;1203.0;1103.0;1103.0;360.0 2 43.0179:[C]([C])[O];59.0481:[C][C][C][O];79.055:[C][C][C]([C])[C]=[C];81.0702:[C][C][C]([C])[C]=[C];92.0576:[C](=[C])[C]([C])[C]([C])[C];93.0707:[C]1[C][C][C][C][C]1[C];95.0492:C(=[C])([C]=O)[C]([C])[C];95.0865:[C]1[C][C][C][C][C]1[C];97.1022:[C]1[C][C][C][C][C]1[C];105.0697:[C]1[C][C]C(=[C])[C][C]1[C];107.0859:[C]1[C][C]C(=[C])[C][C]1[C];111.0827:[C][C][C]([C])C(=[C])[C]=O;119.0852:[C]1[C][C]C(=[C])[C]C1([C])[C];121.1013:[C]1[C][C]([C][C][C]1[C])[C]=[C];123.1178:[C]1[C][C][C][C]C1([C])[C][C];125.0952:[C]1[C][C](C(=[C])[C][C]1[C])[O];133.1007:[C]1[C][C]C(=[C])[C]([C])C1([C])[C];135.08:C(=[C])([C]=O)[C]([C])[C][C][C]=[C];136.1213:[C]1[C][C]([C][C]C1([C])[C])[C]=[C];137.0939:[C]1[C][C](C(=[C])[C]C1([C])[C])[O];145.1008:[C]1[C][C]([C][C]([C]=[C])[C]1[C])[C]=[C];147.1185:[C]1[C][C]([C][C]([C]=[C])[C]1[C])[C]=[C];158.107:[C]1[C][C]([C][C]([C]=[C])[C]1[C])C(=[C])[C];159.1169:[C]1[C][C][C][C]2C(=[C])[C][C][C]C12[C];160.1199:[C]1[C][C][C][C]2C(=[C])[C][C][C]C12[C];161.0953:[C]1[C][C]([C][C]([C]=[C])[C]1)C(=[C])[C]=O;173.1335:[C]1[C][C]([C][C]([C]=[C])C1([C])[C][C])[C]=[C];174.1391:[C]1[C][C]([C][C]([C]=[C])C1([C])[C][C])[C]=[C];175.1121:[C]1[C][C]([C][C]([C]=[C])[C]1[C])C(=[C])[C]=O;175.1487:[C]1[C][C]([C][C]([C]=[C])C1([C])[C][C])[C]=[C];177.1282:[C]1[C][C]([C][C]([C]=[C])[C]1[C])C(=[C])[C]=O;193.1595:[C]1[C][C]([C][C]2C(=[C])[C]([C][C][C]12)[O])[C]=[C];199.1477:[C]1[C][C]([C][C]2C(=[C])[C][C][C]C12[C])C(=[C])[C];200.1528:[C]1[C][C]([C][C]2C(=[C])[C][C][C]C12[C])C(=[C])[C];201.1633:[C]1[C][C]([C][C]2C(=[C])[C][C][C]C12[C])C(=[C])[C];217.1594:[C]1[C][C]([C][C]2C(=[C])[C][C][C]C12[C])C(=[C])[C]=O 234.161979944 CNP0191493 C15H22O2 43.0179:[C2H4O-H]+;59.0481:[C3H6O]+H+;79.055:[C6H9-2H]+;81.0702:[C6H9]+;92.0576:[C7H10-2H]+;93.0707:[C7H11-2H]+;95.0492:[C6H8O-H]+;95.0865:[C7H11]+;97.1022:[C7H11+H]+H+;105.0697:[C8H10-H]+;107.0859:[C8H10]+H+;111.0827:[C7H10O]+H+;119.0852:[C9H12-H]+;121.1013:[C9H13]+;123.1178:[C9H15]+;125.0952:[C8H12O]+H+;133.1007:[C10H14-H]+;135.08:[C9H11O]+;136.1213:[C10H15]+H+;137.0939:[C9H14O-H]+;145.1008:[C11H15-2H]+;147.1185:[C11H15]+;158.107:[C12H16-2H]+;159.1169:[C12H17-2H]+;160.1199:[C12H17-H]+;161.0953:[C11H13O]+;173.1335:[C13H19-2H]+;174.1391:[C13H19-H]+;175.1121:[C12H16O-H]+;175.1487:[C13H19]+;177.1282:[C12H16O]+H+;193.1595:[C13H18O+2H]+H+;199.1477:[C15H20-H]+;200.1528:[C15H20]+;201.1633:[C15H20]+H+;217.1594:[C15H20O]+H+ UHFFFAOYSA WBBWQKSAADAKAF 520.3040307190473 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0697_93.2;107.0859_233.1;111.0827_32.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;145.1008_36.6;147.1185_44.0;158.107_39.3;159.1169_999.0;160.1199_159.8;161.0953_32.6;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 36 63 722 722_CNP0191493 0.8568923409968716 0.7086426859339058 InChI=1S/C15H22O2/c1-9(2)11-6-5-10(3)14-12(7-11)15(4,17)8-13(14)16/h10-11,17H,1,5-8H2,2-4H3 696.0;696.0;1244.0;796.0;1492.0;1392.0;1244.0;1256.0;796.0;696.0;1156.0;1244.0;1056.0;1044.0;1392.0;1492.0;1392.0;796.0;1392.0;1244.0;1044.0;1044.0;1244.0;1144.0;796.0;1639.0;1539.0;1439.0;1044.0;1156.0;1056.0;708.0;1056.0;696.0;696.0;1203.0;1103.0;1103.0;360.0 2 43.0179:[C]([C])=O;59.0481:[C]([C])([C])[O];79.055:[C]([C])[C]([C])[C]=[C];81.0702:C(=[C])([C])[C]([C])[C];91.0546:C(=[C])([C])[C][C][C]=[C];92.0576:C(=[C])([C])[C][C][C]=[C];93.0707:[C]([C][C][C])[C][C]=[C];95.0492:C1([C][C]([C])[C]=[C]1)=O;95.0865:[C]([C])[C]([C])C(=[C])[C];97.1022:[C]([C])[C]([C])C(=[C])[C];105.0445:C1([C])=[C]C([C][C]1[C])=O;105.0697:[C]1[C][C]([C])[C]=[C][C][C]1;106.0406:C1([C])=[C]C([C][C]1[C])=O;107.0859:[C]1[C][C]([C])[C]=[C][C][C]1;111.0827:[C]([C])([C])[C]=[C][C]([C])[O];119.0852:C(=[C])([C])[C][C][C]=[C][C][C];121.1013:C(=[C])([C])[C][C][C]=[C][C][C];123.1178:[C]([C][C][C])[C]([C])C(=[C])[C];125.0952:[C]([C])([C])[C]=C([C])[C]([C])[O];131.0851:[C]1[C][C]([C])[C]=[C][C][C]1[C]=[C];133.1007:[C]1[C][C]([C])[C]=[C][C][C]1[C]=[C];135.08:[C]1[C][C]([C])C(=[C][C][C]1)[C]=O;136.1213:[C]1[C][C]([C])[C]=[C][C][C]1[C]=[C];137.0939:[C]1[C][C]([C])C(=[C][C][C]1)[C]=O;147.1185:[C]1[C][C]([C])[C]=[C][C][C]1C(=[C])[C];158.107:[C]1[C][C]([C])C(=[C][C][C]1C(=[C])[C])[C];159.1169:[C]1[C][C]([C])C(=[C][C][C]1C(=[C])[C])[C];160.1199:[C]1[C][C]([C])C(=[C][C][C]1C(=[C])[C])[C];161.0953:[C]1[C][C]([C])C(=[C][C][C]1[C]=[C])[C]=O;173.1335:[C]1[C][C]([C])[C]=C([C][C]1C(=[C])[C])[C][C];174.1391:[C]1[C][C]([C])[C]=C([C][C]1C(=[C])[C])[C][C];175.1121:[C]1[C][C]([C])C2=C([C][C]1)[C]([C])[C]C2=O;175.1487:[C]1[C][C]([C])[C]=C([C][C]1C(=[C])[C])[C][C];177.1282:[C]1[C][C]([C])C(=[C][C][C]1C(=[C])[C])[C]=O;193.1595:[C]1[C][C]([C])[C]=C([C][C]1C(=[C])[C])[C]([C])[O];199.1477:[C]1[C][C]([C])C2=C([C][C]1C(=[C])[C])[C]([C])[C][C]2;200.1528:[C]1[C][C]([C])C2=C([C][C]1C(=[C])[C])[C]([C])[C][C]2;201.1633:[C]1[C][C]([C])C2=C([C][C]1C(=[C])[C])[C]([C])[C][C]2;217.1594:[C]1[C][C]([C])C2=C([C][C]1C(=[C])[C])[C]([C])[C]C2=O 234.161979944 CNP0352194 C15H22O2 43.0179:[C2H2O]+H+;59.0481:[C3H6O]+H+;79.055:[C6H9-2H]+;81.0702:[C6H10-H]+;91.0546:[C7H8-H]+;92.0576:[C7H8]+;93.0707:[C7H11-2H]+;95.0492:[C6H4O+2H]+H+;95.0865:[C7H12-H]+;97.1022:[C7H12]+H+;105.0445:[C7H6O-H]+;105.0697:[C8H11-2H]+;106.0406:[C7H6O]+;107.0859:[C8H11]+;111.0827:[C7H10O]+H+;119.0852:[C9H12-H]+;121.1013:[C9H12]+H+;123.1178:[C9H16-H]+;125.0952:[C8H12O]+H+;131.0851:[C10H13-2H]+;133.1007:[C10H13]+;135.08:[C9H11O]+;136.1213:[C10H13+2H]+H+;137.0939:[C9H11O+H]+H+;147.1185:[C11H16-H]+;158.107:[C12H16-2H]+;159.1169:[C12H16-H]+;160.1199:[C12H16]+;161.0953:[C11H13O]+;173.1335:[C13H18-H]+;174.1391:[C13H18]+;175.1121:[C12H15O]+;175.1487:[C13H18]+H+;177.1282:[C12H16O]+H+;193.1595:[C13H20O]+H+;199.1477:[C15H20-H]+;200.1528:[C15H20]+;201.1633:[C15H20]+H+;217.1594:[C15H20O]+H+ UHFFFAOYSA DMGJIXSDTIWKOG 519.4740708443046 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0445_28.6;105.0697_93.2;106.0406_27.3;107.0859_233.1;111.0827_32.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;131.0851_93.2;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;147.1185_44.0;158.107_39.3;159.1169_999.0;160.1199_159.8;161.0953_32.6;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 39 63 722 722_CNP0352194 0.8575586469795667 0.7081765384623041 InChI=1S/C15H22O2/c1-10-5-4-7-15(3)8-6-12(9-13(10)15)11(2)14(16)17/h12-13H,1-2,4-9H2,3H3,(H,16,17) 1144.0;1044.0;1244.0;1144.0;1044.0;1056.0;1044.0;1044.0;1244.0;1256.0;796.0;1256.0;1144.0;796.0;696.0;1144.0;696.0;1244.0;1144.0;796.0;1244.0;1144.0;1044.0;1156.0;796.0;696.0;1056.0;696.0;1056.0;1256.0;1103.0;1103.0;1203.0;360.0 2 79.055:[C][C][C]([C])[C]=[C];81.0702:[C]([C])C(=[C])[C][C];91.0546:[C]1[C][C][C][C]C1=[C];92.0576:[C]1[C][C][C][C]C1=[C];93.0707:[C]1[C][C][C][C]C1=[C];95.0492:C(=[C])([C]([C])[C])[C]=O;95.0865:[C]1[C][C][C][C][C]1[C];97.1022:[C][C][C][C]([C])[C][C];105.0697:[C]1[C][C][C]([C])[C]C1=[C];106.0406:[C][C][C]([C])C(=[C])[C]=O;107.0859:[C]1[C][C][C]([C])[C]C1=[C];111.0827:[C][C][C]([C])C(=[C])[C]=O;119.0852:[C]1[C][C]([C][C][C]1[C])[C]=[C];121.1013:[C]1[C][C]C([C])([C])[C]C1=[C];123.1178:[C]1[C][C]C([C])([C])[C]C1=[C];133.1007:[C]1[C][C]([C][C]C1([C])[C])[C]=[C];136.1213:[C]1[C][C]C([C])([C])[C]([C])C1=[C];144.0913:[C]1[C][C]([C][C]([C]=[C])[C]1[C])[C]=[C];145.1008:[C]1[C][C]([C][C]([C]=[C])[C]1[C])[C]=[C];147.1185:[C]1[C][C][C]2[C][C][C][C][C]2C1=[C];158.107:[C]1[C][C]([C][C](C(=[C])[C])[C]1[C])[C]=[C];159.1169:[C]1[C][C]([C][C](C(=[C])[C])[C]1[C])[C]=[C];160.1199:[C]1[C][C]([C][C](C(=[C])[C])[C]1[C])[C]=[C];161.0953:[C]1[C][C]([C][C]C1([C])[C])C(=[C])[C]=O;173.1335:[C]1[C][C][C]2[C][C][C]([C][C]2C1=[C])[C]=[C];174.1391:[C]1[C][C][C]2[C][C][C]([C][C]2C1=[C])[C]=[C];175.1121:[C]1[C][C]([C][C]([C]=[C])[C]1[C])C(=[C])[C]=O;175.1487:[C]1[C][C][C]2[C][C][C]([C][C]2C1=[C])[C]=[C];177.1282:[C]([C])C1([C])[C][C][C]([C][C]1)C(=[C])[C]=O;193.1595:[C][C][C]C1([C])[C][C][C]([C][C]1)C(=[C])[C]=O;199.1477:[C]1[C][C]C2([C])[C][C][C]([C][C]2C1=[C])C(=[C])[C];200.1528:[C]1[C][C]C2([C])[C][C][C]([C][C]2C1=[C])C(=[C])[C];201.1633:[C]1[C][C]C2([C])[C][C][C]([C][C]2C1=[C])C(=[C])[C];217.1594:[C]1[C][C]C2([C])[C][C][C]([C][C]2C1=[C])C(=[C])[C]=O 234.161979944 CNP0215633 C15H22O2 79.055:[C6H8-H]+;81.0702:[C6H9]+;91.0546:[C7H9-2H]+;92.0576:[C7H9-H]+;93.0707:[C7H9]+;95.0492:[C6H6O]+H+;95.0865:[C7H11]+;97.1022:[C7H13]+;105.0697:[C8H11-2H]+;106.0406:[C7H8O-2H]+;107.0859:[C8H12-H]+;111.0827:[C7H8O+2H]+H+;119.0852:[C9H12-H]+;121.1013:[C9H14-H]+;123.1178:[C9H14]+H+;133.1007:[C10H14-H]+;136.1213:[C10H16]+;144.0913:[C11H14-2H]+;145.1008:[C11H14-H]+;147.1185:[C11H16-H]+;158.107:[C12H16-2H]+;159.1169:[C12H16-H]+;160.1199:[C12H16]+;161.0953:[C11H14O-H]+;173.1335:[C13H18-H]+;174.1391:[C13H18]+;175.1121:[C12H14O]+H+;175.1487:[C13H18]+H+;177.1282:[C12H16O]+H+;193.1595:[C13H18O+2H]+H+;199.1477:[C15H19]+;200.1528:[C15H19]+H+;201.1633:[C15H19+H]+H+;217.1594:[C15H20O]+H+ UHFFFAOYSA UJQGVDNQDFTTLZ 519.1323591050977 79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0697_93.2;106.0406_27.3;107.0859_233.1;111.0827_32.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;133.1007_126.5;136.1213_32.0;144.0913_39.3;145.1008_36.6;147.1185_44.0;158.107_39.3;159.1169_999.0;160.1199_159.8;161.0953_32.6;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 34 63 722 722_CNP0215633 0.8561020192501659 0.7079035451976088 InChI=1S/C15H22O2/c1-13(2)6-4-7-14(3)8-5-10(12(16)17)11-9-15(11,13)14/h5,11H,4,6-9H2,1-3H3,(H,16,17) 1520.0;1492.0;1392.0;1856.0;1756.0;1592.0;1392.0;1392.0;1244.0;1044.0;1144.0;1144.0;1044.0;1244.0;1392.0;1144.0;1044.0;1256.0;1044.0;1639.0;1244.0;1044.0;1244.0;1144.0;1044.0;1056.0;796.0;696.0;1056.0;696.0;1256.0;1639.0;1103.0;1103.0;1203.0;360.0 2 43.0179:[C]([C])=O;79.055:[C]1[C][C]1[C]([C])[C];81.0702:[C]1[C][C]1[C]([C])[C];91.0546:[C]([C])[C]([C])[C]1[C][C]1;92.0576:[C]([C])[C]([C])[C]1[C][C]1;93.0707:[C]1[C][C]1C([C])([C])[C];95.0865:[C]1[C][C]1C([C])([C])[C];97.1022:[C]([C])C([C])([C])[C][C];103.0562:[C]1[C]=[C][C]2[C][C]2[C]1[C];105.0697:[C]1[C]=[C][C]2[C][C]2[C]1[C];107.0859:[C]1[C]=[C][C]2[C][C]2[C]1[C];117.0696:[C]1[C]=[C][C]2[C][C]2C1([C])[C];119.0852:[C]1[C]=[C][C]2[C][C]2C1([C])[C];121.1013:[C]1[C]=[C][C]2[C][C]2C1([C])[C];123.1178:[C]([C])[C]([C])[C]C([C])([C])[C];131.0851:[C]([C])C1([C])[C][C]=[C][C]2[C][C]21;133.1007:[C]([C])C1([C])[C][C]=[C][C]2[C][C]21;135.08:[C]1[C]=C([C]2[C][C]2[C]1[C])[C]=O;136.1213:[C]1[C][C][C]([C])C2([C][C]2)[C]1[C];137.0939:[C]1[C]=C([C]2[C][C]2[C]1[C])[C][O];145.1008:[C]1[C]=[C][C]2[C]C2([C]([C])[C])[C]1[C];147.1185:[C]1[C]=[C][C]2[C]C2([C]([C])[C])[C]1[C];158.107:[C]1[C]=[C][C]2[C]C2(C([C])([C])[C])[C]1[C];159.1169:[C]1[C]=[C][C]2[C]C2(C([C])([C])[C])[C]1[C];160.1199:[C]1[C]=[C][C]2[C]C2(C([C])([C])[C])[C]1[C];161.0953:[C]([C])C1([C])[C][C]=C([C]2[C][C]21)[C]=O;173.1335:[C]1[C][C]C2([C])[C][C]=[C][C]3[C]C32[C]1[C];174.1391:[C]1[C][C]C2([C])[C][C]=[C][C]3[C]C32[C]1[C];175.1121:[C]1[C]=C([C]2[C]C2([C]([C])[C])[C]1[C])[C]=O;175.1487:[C]1[C][C]C2([C])[C][C]=[C][C]3[C]C32[C]1[C];177.1282:[C]1[C]=C([C]2[C]C2([C]([C])[C])[C]1[C])[C]=O;193.1595:[C]1[C]=C([C]2[C]C2(C([C])([C])[C])[C]1[C])[C][O];199.1477:[C]1[C][C]C2([C])[C][C]=C([C]3[C]C32C1([C])[C])[C];200.1528:[C]1[C][C]C2([C])[C][C]=C([C]3[C]C32C1([C])[C])[C];201.1633:[C]1[C][C]C2([C])[C][C]=C([C]3[C]C32C1([C])[C])[C];217.1594:[C]1[C][C]C2([C])[C][C]=C([C]3[C]C32C1([C])[C])[C]=O 234.161979944 CNP0169154 C15H22O2 43.0179:[C2O+2H]+H+;79.055:[C6H8-H]+;81.0702:[C6H9]+;91.0546:[C7H9-2H]+;92.0576:[C7H9-H]+;93.0707:[C7H11-2H]+;95.0865:[C7H11]+;97.1022:[C7H12]+H+;103.0562:[C8H9-2H]+;105.0697:[C8H9]+;107.0859:[C8H9+H]+H+;117.0696:[C9H10-H]+;119.0852:[C9H10]+H+;121.1013:[C9H10+2H]+H+;123.1178:[C9H15]+;131.0851:[C10H12-H]+;133.1007:[C10H12]+H+;135.08:[C9H8O+2H]+H+;136.1213:[C10H15]+H+;137.0939:[C9H10O+2H]+H+;145.1008:[C11H15-2H]+;147.1185:[C11H15]+;158.107:[C12H16-2H]+;159.1169:[C12H16-H]+;160.1199:[C12H16]+;161.0953:[C11H12O]+H+;173.1335:[C13H18-H]+;174.1391:[C13H18]+;175.1121:[C12H14O]+H+;175.1487:[C13H18]+H+;177.1282:[C12H14O+2H]+H+;193.1595:[C13H18O+2H]+H+;199.1477:[C15H19]+;200.1528:[C15H19]+H+;201.1633:[C15H19+H]+H+;217.1594:[C15H20O]+H+ UHFFFAOYSA QATLFHOGPLMQHU 518.9322400248627 43.0179_37.3;79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0865_86.6;97.1022_46.6;103.0562_34.6;105.0697_93.2;107.0859_233.1;117.0696_86.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;131.0851_93.2;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;145.1008_36.6;147.1185_44.0;158.107_39.3;159.1169_999.0;160.1199_159.8;161.0953_32.6;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 36 63 722 722_CNP0169154 0.8568966076666796 0.7070334371112509 InChI=1S/C15H22O2/c1-9(2)12-8-13-11(5-6-15(13,4)17)10(3)7-14(12)16/h13,17H,5-8H2,1-4H3 696.0;696.0;1320.0;1044.0;1520.0;1420.0;1320.0;796.0;1392.0;1592.0;1156.0;1508.0;1056.0;696.0;1156.0;1056.0;1256.0;696.0;1156.0;1244.0;1156.0;796.0;1639.0;1520.0;1320.0;1639.0;1539.0;1439.0;796.0;1156.0;1056.0;796.0;1056.0;696.0;696.0;1203.0;1103.0;1103.0;360.0 2 43.0179:[C]([C])=O;59.0481:[C]([C])([C])[O];79.055:[C]1[C][C][C][C]1[C];81.0702:[C][C][C]=C([C])[C];91.0546:[C]1[C][C][C]([C])[C]1[C];92.0576:[C]1[C][C][C]([C])[C]1[C];93.0707:[C]1[C][C][C]([C])[C]1[C];95.0492:C([C])([C])=[C]C([C])=O;95.0865:[C][C]C(=[C][C])[C][C];97.1022:[C][C]C(=[C][C])[C][C];105.0697:[C]1[C]C(=[C][C])[C][C]1[C];106.0406:[C]([C])=[C]C([C][C][C])=O;107.0859:[C]1[C]C(=[C][C])[C][C]1[C];111.0827:C([C])([C])=C([C])C([C])=O;119.0852:[C]1[C]C(=[C][C])[C]([C])[C]1[C];121.1013:[C]1[C]C(=[C][C])[C]([C])[C]1[C];123.1178:[C]1[C]C(=[C][C])[C]([C])[C]1[C];125.0952:[C]1[C]C(=[C][C])[C]C1([C])[O];133.1007:[C]1[C]C(=C([C])[C])[C]([C])[C]1[C];135.08:[C]1[C]C(=[C][C])[C]([C])C1([C])[O];136.1213:[C]1[C]C(=C([C])[C])[C]([C])[C]1[C];137.0939:[C]1[C]C(=[C][C])[C]([C])C1([C])[O];144.0913:C([C])([C])=C1[C][C][C]=C([C])[C][C]1;145.1008:[C]1[C][C][C]([C][C]=C([C])[C])[C]1[C];147.1185:[C]1[C][C][C]([C][C]=C([C])[C])[C]1[C];158.107:C([C])([C])=C1[C][C]C([C])=C([C])[C][C]1;159.1169:C([C])([C])=C1[C][C]C([C])=C([C])[C][C]1;160.1199:C([C])([C])=C1[C][C]C([C])=C([C])[C][C]1;161.0953:C([C])([C])=C1[C][C][C]=C([C])[C]C1=O;173.1335:[C]1[C]C(=[C][C])[C]([C][C]=C([C])[C])[C]1[C];174.1391:[C]1[C]C(=[C][C])[C]([C][C]=C([C])[C])[C]1[C];175.1121:C([C])([C])=C1[C][C]C([C])=C([C])[C]C1=O;175.1487:[C]1[C]C(=[C][C])[C]([C][C]=C([C])[C])[C]1[C];177.1282:C([C])([C])=C1[C][C]C([C])=C([C])[C]C1=O;193.1595:[C]1[C]C(=[C][C])[C]([C][C]=C([C])[C])C1([C])[O];199.1477:[C]1[C]C2=C([C])[C][C]C([C][C]2[C]1[C])=C([C])[C];200.1528:[C]1[C]C2=C([C])[C][C]C([C][C]2[C]1[C])=C([C])[C];201.1633:[C]1[C]C2=C([C])[C][C]C([C][C]2[C]1[C])=C([C])[C];217.1594:[C]1[C]C2=C([C])[C]C(C([C][C]2[C]1[C])=C([C])[C])=O 234.161979944 CNP0181205 C15H22O2 43.0179:[C2H2O]+H+;59.0481:[C3H6O]+H+;79.055:[C6H7]+;81.0702:[C6H9]+;91.0546:[C7H9-2H]+;92.0576:[C7H9-H]+;93.0707:[C7H9]+;95.0492:[C6H8O-H]+;95.0865:[C7H10]+H+;97.1022:[C7H10+2H]+H+;105.0697:[C8H10-H]+;106.0406:[C7H8O-2H]+;107.0859:[C8H10]+H+;111.0827:[C7H10O]+H+;119.0852:[C9H12-H]+;121.1013:[C9H12]+H+;123.1178:[C9H12+2H]+H+;125.0952:[C8H12O]+H+;133.1007:[C10H14-H]+;135.08:[C9H13O-2H]+;136.1213:[C10H14+H]+H+;137.0939:[C9H14O-H]+;144.0913:[C11H14-2H]+;145.1008:[C11H15-2H]+;147.1185:[C11H15]+;158.107:[C12H16-2H]+;159.1169:[C12H16-H]+;160.1199:[C12H16]+;161.0953:[C11H14O-H]+;173.1335:[C13H18-H]+;174.1391:[C13H18]+;175.1121:[C12H16O-H]+;175.1487:[C13H18]+H+;177.1282:[C12H16O]+H+;193.1595:[C13H20O]+H+;199.1477:[C15H20-H]+;200.1528:[C15H20]+;201.1633:[C15H20]+H+;217.1594:[C15H20O]+H+ UHFFFAOYSA DAUDFKSHOYLOOB 518.2944029333825 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0697_93.2;106.0406_27.3;107.0859_233.1;111.0827_32.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;144.0913_39.3;145.1008_36.6;147.1185_44.0;158.107_39.3;159.1169_999.0;160.1199_159.8;161.0953_32.6;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 39 63 722 722_CNP0181205 0.8567954068421612 0.7064044592838539 InChI=1S/C15H22O2/c1-10(2)12-7-9-15(3)8-6-11(14(16)17)4-5-13(12)15/h6,12-13H,1,4-5,7-9H2,2-3H3,(H,16,17) 1520.0;1244.0;796.0;1244.0;1056.0;1044.0;1144.0;1144.0;1044.0;1144.0;796.0;696.0;1144.0;1056.0;696.0;1256.0;896.0;696.0;1244.0;1144.0;1044.0;1156.0;896.0;696.0;696.0;708.0;696.0;808.0;1639.0;1103.0;1103.0;1203.0;360.0 2 43.0179:[C]([C])=O;79.055:[C]1[C][C][C][C]1[C];81.0702:[C][C][C]C(=[C])[C];93.0707:[C]1[C][C][C]([C])[C]1[C];95.0492:[C][C]C(=[C][C])[C]=O;95.0865:[C]1[C][C][C]([C])[C]1[C];97.1022:[C]1[C][C][C]([C])[C]1[C];105.0697:[C]1[C][C]=[C][C][C]([C])[C]1;107.0859:[C]1[C][C]([C]=[C])[C][C]1[C];119.0852:[C]1[C][C]=[C][C]C([C])([C])[C]1;121.1013:[C]1[C][C](C(=[C])[C])[C][C]1[C];123.1178:[C]1[C][C](C(=[C])[C])[C][C]1[C];133.1007:[C]1[C][C]=[C][C]C([C])([C][C])[C]1;135.08:[C]1[C]C(=[C][C][C]([C])[C]1)[C]=O;136.1213:[C]1[C][C](C(=[C])[C])[C]([C])[C]1[C];137.0939:[C]1[C]C(=[C][C][C]([C])[C]1)[C]=O;145.1008:[C]1[C][C]=[C][C]C2([C])[C][C][C][C]12;147.1185:[C]1[C][C]=[C][C]C2([C])[C][C][C][C]12;158.107:[C]([C]=[C])C1([C])[C][C][C](C(=[C])[C])[C]1;159.1169:[C]([C]=[C])C1([C])[C][C][C](C(=[C])[C])[C]1;160.1199:[C]([C]=[C])C1([C])[C][C][C](C(=[C])[C])[C]1;161.0953:[C]1[C]C(=[C][C]C([C])([C][C])[C]1)[C]=O;171.1167:[C]1[C][C]=[C][C]C2([C])[C][C][C]([C]=[C])[C]12;173.1335:[C]1[C][C]=[C][C]C2([C])[C][C][C]([C]=[C])[C]12;174.1391:[C]1[C][C]=[C][C]C2([C])[C][C][C]([C]=[C])[C]12;175.1121:[C]1[C]C(=[C][C]C2([C])[C][C][C][C]12)[C]=O;175.1487:[C]1[C][C]=[C][C][C]2[C][C][C](C(=[C])[C])[C]12;177.1282:[C]1[C]C(=[C][C]C2([C])[C][C][C][C]12)[C]=O;193.1595:[C]([C]=[C][C][O])C1([C])[C][C][C](C(=[C])[C])[C]1;199.1477:[C]1[C]C(=[C][C]C2([C])[C][C][C](C(=[C])[C])[C]12)[C];200.1528:[C]1[C]C(=[C][C]C2([C])[C][C][C](C(=[C])[C])[C]12)[C];201.1633:[C]1[C]C(=[C][C]C2([C])[C][C][C](C(=[C])[C])[C]12)[C];217.1594:[C]1[C]C(=[C][C]C2([C])[C][C][C](C(=[C])[C])[C]12)[C]=O 234.161979944 CNP0103566 C15H22O2 43.0179:[C2O+2H]+H+;79.055:[C6H9-2H]+;81.0702:[C6H10-H]+;93.0707:[C7H11-2H]+;95.0492:[C6H6O]+H+;95.0865:[C7H11]+;97.1022:[C7H11+H]+H+;105.0697:[C8H10-H]+;107.0859:[C8H11]+;119.0852:[C9H12-H]+;121.1013:[C9H14-H]+;123.1178:[C9H14]+H+;133.1007:[C10H14-H]+;135.08:[C9H10O]+H+;136.1213:[C10H16]+;137.0939:[C9H10O+2H]+H+;145.1008:[C11H15-2H]+;147.1185:[C11H15]+;158.107:[C12H16-2H]+;159.1169:[C12H16-H]+;160.1199:[C12H16]+;161.0953:[C11H14O-H]+;171.1167:[C13H17-2H]+;173.1335:[C13H17]+;174.1391:[C13H17]+H+;175.1121:[C12H15O]+;175.1487:[C13H18]+H+;177.1282:[C12H15O+H]+H+;193.1595:[C13H18O+2H]+H+;199.1477:[C15H19]+;200.1528:[C15H19]+H+;201.1633:[C15H19+H]+H+;217.1594:[C15H20O]+H+ UHFFFAOYSA XGIXSMYBMGPSNO 517.8333275861669 43.0179_37.3;79.055_58.6;81.0702_35.3;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0697_93.2;107.0859_233.1;119.0852_193.1;121.1013_46.0;123.1178_86.6;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;145.1008_36.6;147.1185_44.0;158.107_39.3;159.1169_999.0;160.1199_159.8;161.0953_32.6;171.1167_42.0;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 33 63 722 722_CNP0103566 0.8562139063335895 0.7059057703616208 InChI=1S/C15H22O2/c1-10(2)11-4-5-15(3)8-13(17)6-12(9-16)14(15)7-11/h7,9-10,13,17H,4-6,8H2,1-3H3 796.0;696.0;1244.0;796.0;1408.0;1308.0;1308.0;1392.0;796.0;696.0;1856.0;1408.0;1592.0;1308.0;1144.0;1408.0;1308.0;1044.0;1144.0;1408.0;1044.0;960.0;1044.0;1244.0;1044.0;1639.0;1244.0;1144.0;796.0;1244.0;1144.0;796.0;1044.0;696.0;896.0;1203.0;1103.0;1103.0;360.0 2 43.0179:[C]([C])[O];59.0481:[C]([C])([C])[O];79.055:[C][C]C(=[C])[C][C];81.0702:[C]([C])([C])C([C])=[C];91.0546:[C]1[C][C]=[C][C][C]1[C];92.0576:[C]1[C][C]=[C][C][C]1[C];93.0707:[C]1[C][C]=[C][C][C]1[C];95.0492:[C]([C]=O)=[C][C]([C])[C];95.0865:[C][C]C(=[C])[C]([C])[C];97.1022:[C][C]C(=[C])[C]([C])[C];105.0445:[C]([C]=O)=C([C])[C]([C])[C];105.0697:[C]1[C][C]=[C][C]C1([C])[C];106.0406:C([C])([C]=O)=[C][C]([C])[C];107.0859:[C]1[C][C]=[C][C]C1([C])[C];111.0827:[C]=1[C][C]([C][C]([C])[C]1)[O];119.0852:[C]1[C]C(=[C][C][C]1[C])[C][C];121.1013:[C]1[C]C(=[C][C][C]1[C])[C][C];123.1178:[C]([C]C(=[C])[C]([C])[C])[C][C];125.0952:[C]=1[C][C]([C]C([C])([C])[C]1)[O];133.1007:[C]1[C]C(=[C][C]C1([C])[C])[C][C];135.08:[C]([C])([C])C([C])=[C][C]=[C][C]=O;136.1213:[C]1[C]C(=[C][C][C]1[C])[C]([C])[C];137.0939:[C]([C])C1([C])[C][C]([C][C]=[C]1)[O];145.1008:[C]1[C]C(=[C]C(=[C])[C]1[C])[C]([C])[C];147.1185:[C]1[C]C(=[C]C(=[C])[C]1[C])[C]([C])[C];158.107:[C]1[C]C(=[C]C(=[C][C])[C]1[C])[C]([C])[C];159.1169:[C]1[C]C(=[C]C(=[C][C])[C]1[C])[C]([C])[C];160.1199:[C]1[C]C(=[C]C(=[C][C])[C]1[C])[C]([C])[C];161.0953:[C]1[C][C]=[C]C2=[C][C][C]([C]C12[C])[O];173.1335:[C]1[C]C(=[C]C(=[C][C])C1([C])[C])[C]([C])[C];174.1391:[C]1[C]C(=[C]C(=[C][C])C1([C])[C])[C]([C])[C];175.1121:[C]1[C]C(=[C]C(=[C][C]=O)[C]1[C])[C]([C])[C];175.1487:[C]1[C]C(=[C]C(=[C][C])C1([C])[C])[C]([C])[C];177.1282:[C]1[C]C(=[C]C(=[C][C]=O)[C]1[C])[C]([C])[C];193.1595:[C]1[C]C(=[C]C2=[C][C][C]([C]C12[C])[O])[C][C];199.1477:[C]1[C]C(=[C]C2=C([C][C][C]C12[C])[C])[C]([C])[C];200.1528:[C]1[C]C(=[C]C2=C([C][C][C]C12[C])[C])[C]([C])[C];201.1633:[C]1[C]C(=[C]C2=C([C][C][C]C12[C])[C])[C]([C])[C];217.1594:[C]1[C]C(=[C]C2=C([C][C][C]C12[C])[C]=O)[C]([C])[C] 234.161979944 CNP0147126 C15H22O2 43.0179:[C2H4O-H]+;59.0481:[C3H6O]+H+;79.055:[C6H9-2H]+;81.0702:[C6H10-H]+;91.0546:[C7H8-H]+;92.0576:[C7H8]+;93.0707:[C7H8]+H+;95.0492:[C6H6O]+H+;95.0865:[C7H12-H]+;97.1022:[C7H12]+H+;105.0445:[C7H7O-2H]+;105.0697:[C8H10-H]+;106.0406:[C7H8O-2H]+;107.0859:[C8H10]+H+;111.0827:[C7H9O+H]+H+;119.0852:[C9H12-H]+;121.1013:[C9H12]+H+;123.1178:[C9H15]+;125.0952:[C8H11O+H]+H+;133.1007:[C10H14-H]+;135.08:[C9H11O]+;136.1213:[C10H15]+H+;137.0939:[C9H13O]+;145.1008:[C11H15-2H]+;147.1185:[C11H15]+;158.107:[C12H16-2H]+;159.1169:[C12H17-2H]+;160.1199:[C12H17-H]+;161.0953:[C11H14O-H]+;173.1335:[C13H19-2H]+;174.1391:[C13H19-H]+;175.1121:[C12H16O-H]+;175.1487:[C13H19]+;177.1282:[C12H16O]+H+;193.1595:[C13H18O+2H]+H+;199.1477:[C15H20-H]+;200.1528:[C15H20]+;201.1633:[C15H20]+H+;217.1594:[C15H20O]+H+ UHFFFAOYSA HKIJSJGUDJGJKU 517.4677611735594 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0445_28.6;105.0697_93.2;106.0406_27.3;107.0859_233.1;111.0827_32.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;145.1008_36.6;147.1185_44.0;158.107_39.3;159.1169_999.0;160.1199_159.8;161.0953_32.6;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 39 63 722 722_CNP0147126 0.8560187507192712 0.70575439383319 InChI=1S/C15H22O2/c1-9(2)12-8-15(4)10(3)13(16)6-5-11(15)7-14(12)17/h5-7,9-10,12-13,16H,8H2,1-4H3 960.0;696.0;1492.0;1392.0;1856.0;1756.0;1656.0;1408.0;1703.0;1656.0;1520.0;1244.0;1320.0;1144.0;1392.0;960.0;1156.0;1056.0;1256.0;1856.0;1044.0;1156.0;1056.0;796.0;1539.0;696.0;1903.0;1703.0;1639.0;1539.0;1439.0;1044.0;1520.0;1420.0;796.0;1320.0;696.0;960.0;1303.0;1203.0;1103.0;360.0 2 43.0179:[C]([C])[O];59.0481:[C]([C])[C][O];79.055:[C]([C])[C]([C])[C]=[C];81.0702:[C]([C])[C]([C])[C]=[C];91.0546:[C]([C])[C]([C])C([C])=[C];92.0576:[C]([C])[C]([C])C([C])=[C];93.0707:[C]([C])[C]([C])C([C])=[C];95.0492:[C]([C])[C]([C])C([C])=O;95.0865:[C]([C])([C])[C]([C])[C][C];97.1022:[C]([C])([C])[C][C][C][C];103.0562:[C]1=[C][C][C]([C])[C]([C])[C]1;105.0445:[C]1=[C]C([C][C][C]1[C])=O;105.0697:[C]1=[C][C][C]([C])[C]([C])[C]1;106.0406:[C]1=[C]C([C][C][C]1[C])=O;107.0859:[C]=[C]C(=[C])[C]([C])[C][C];111.0827:[C]([C])([C])[C]([C])C([C])=O;117.0696:[C]1=[C]C(=[C])[C]([C])[C]([C])[C]1;119.0852:[C]1=[C]C(=[C])[C]([C])[C]([C])[C]1;121.1013:[C]1=[C]C(=[C])[C]([C])[C]([C])[C]1;123.1178:[C]([C])([C])[C][C][C]([C])[C][C];125.0952:[C](=[C])[C]([C]([C])[C]([C])[C])[O];131.0851:[C]1=[C]C(=[C])C([C])([C])[C]([C])[C]1;133.1007:[C]1=[C]C(=[C])C([C])([C])[C]([C])[C]1;135.08:[C]1=[C]C(=[C])[C]([C])[C]([C])[C]1[O];136.1213:[C]([C])([C])[C]1[C][C]([C])[C]=[C][C]1;137.0939:[C]1=[C]C(=[C])[C]([C])[C]([C])[C]1[O];145.1008:[C]([C])([C])[C]1[C][C]([C])C([C])=[C][C]1;147.1185:[C]([C])([C])[C]1[C][C]([C])C([C])=[C][C]1;158.107:[C]=[C]C1=[C][C][C]([C][C]1[C])[C]([C])[C];159.1169:[C]=[C]C1=[C][C][C]([C][C]1[C])[C]([C])[C];160.1199:[C]=[C]C1=[C][C][C]([C][C]1[C])[C]([C])[C];161.0953:[C]=[C]C1=[C]C([C]([C][C]1[C])[C][C])=O;173.1335:[C]1=[C][C]C([C])([C][C][C]([C])[C])[C]([C])[C]1;174.1391:[C]1=[C][C]C([C])([C][C][C]([C])[C])[C]([C])[C]1;175.1121:[C]=[C]C1=[C]C([C]([C][C]1[C])[C]([C])[C])=O;175.1487:[C]1=[C][C]C([C])([C][C][C]([C])[C])[C]([C])[C]1;177.1282:[C]=[C]C1=[C]C([C]([C][C]1[C])[C]([C])[C])=O;193.1595:[C]1=[C][C]C([C])([C][C][C]([C])[C])[C]([C])[C]1[O];199.1477:[C]1=[C]C2=[C][C][C]([C]C2([C])[C]([C])[C]1)[C]([C])[C];200.1528:[C]1=[C]C2=[C][C][C]([C]C2([C])[C]([C])[C]1)[C]([C])[C];201.1633:[C]1=[C]C2=[C][C][C]([C]C2([C])[C]([C])[C]1)[C]([C])[C];217.1594:[C]1=[C]C2=[C]C([C]([C]C2([C])[C]([C])[C]1)[C]([C])[C])=O 234.161979944 CNP0122575 C15H22O2 43.0179:[C2H3O]+;59.0481:[C3H6O]+H+;79.055:[C6H8-H]+;81.0702:[C6H8]+H+;91.0546:[C7H9-2H]+;92.0576:[C7H9-H]+;93.0707:[C7H9]+;95.0492:[C6H8O-H]+;95.0865:[C7H11]+;97.1022:[C7H13]+;103.0562:[C8H9-2H]+;105.0445:[C7H7O-2H]+;105.0697:[C8H9]+;106.0406:[C7H7O-H]+;107.0859:[C8H10]+H+;111.0827:[C7H11O]+;117.0696:[C9H10-H]+;119.0852:[C9H10]+H+;121.1013:[C9H10+2H]+H+;123.1178:[C9H17-2H]+;125.0952:[C8H13O]+;131.0851:[C10H12-H]+;133.1007:[C10H12]+H+;135.08:[C9H12O-H]+;136.1213:[C10H14+H]+H+;137.0939:[C9H12O]+H+;145.1008:[C11H15-2H]+;147.1185:[C11H15]+;158.107:[C12H16-2H]+;159.1169:[C12H16-H]+;160.1199:[C12H16]+;161.0953:[C11H13O]+;173.1335:[C13H19-2H]+;174.1391:[C13H19-H]+;175.1121:[C12H16O-H]+;175.1487:[C13H19]+;177.1282:[C12H16O]+H+;193.1595:[C13H21O]+;199.1477:[C15H21-2H]+;200.1528:[C15H21-H]+;201.1633:[C15H21]+;217.1594:[C15H20O]+H+ UHFFFAOYSA XCULNVLMRRXDLM 517.3567938510779 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;103.0562_34.6;105.0445_28.6;105.0697_93.2;106.0406_27.3;107.0859_233.1;111.0827_32.6;117.0696_86.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;131.0851_93.2;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;145.1008_36.6;147.1185_44.0;158.107_39.3;159.1169_999.0;160.1199_159.8;161.0953_32.6;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 42 63 722 722_CNP0122575 0.8558739945032335 0.7046249702226831 InChI=1S/C15H22O2/c1-7(13(16)17)8-4-5-14(2)9-6-10-12(11(8)9)15(10,14)3/h7-12H,4-6H2,1-3H3,(H,16,17) 1191.0;1492.0;1392.0;1592.0;1492.0;1392.0;1156.0;1392.0;1244.0;1044.0;1144.0;1244.0;796.0;696.0;1392.0;1244.0;796.0;796.0;896.0;796.0;696.0;1244.0;1144.0;448.0;896.0;696.0;696.0;696.0;1639.0;1103.0;1103.0;1203.0;360.0 2 59.0481:[C]([C])[C][O];79.055:[C]1([C])[C]([C])[C]1[C];81.0702:[C]1([C])[C]([C])[C]1[C];91.0546:[C]1[C][C]2[C]([C]1)[C]2[C];92.0576:[C]1[C][C]2[C]([C]1)[C]2[C];93.0707:[C]1[C][C]2[C]([C]1)[C]2[C];95.0492:[C][C][C][C]([C])[C]=O;95.0865:[C]1[C]C1([C])[C]([C])[C];103.0562:[C]12[C][C]3[C]([C]1)C3([C])[C]2;105.0697:[C]12[C][C]3[C]([C]1)C3([C])[C]2;107.0859:[C]12[C][C]3[C]([C]1)C3([C])[C]2;117.0696:[C]12[C][C]3[C]([C]1)C3([C])[C]2[C];119.0852:[C]12[C][C]3[C]([C]1)C3([C])[C]2[C];121.1013:[C]12[C][C]3[C]([C]1)C3([C])[C]2[C];123.1178:[C]([C])[C]([C])C1([C])[C]([C])[C]1;131.0851:[C]([C])[C]1[C]2[C][C]3[C]([C]2)C31[C];133.1007:[C]12[C][C]3[C]([C]1)C3([C])C2([C])[C];136.1213:[C]12[C][C]3[C]([C]1)C3([C])C2([C])[C];144.0913:[C]1[C][C][C]2[C]3[C][C]4[C]2C4([C])[C]13;145.1008:[C]1[C][C][C]2[C]3[C][C]4[C]2C4([C])[C]13;147.1185:[C]1[C][C][C]2[C]3[C][C]4[C]2C4([C])[C]13;158.107:[C]([C])[C][C]1[C]2[C][C]3[C]1C3([C])[C]2[C];159.1169:[C]([C])[C][C]1[C]2[C][C]3[C]1C3([C])[C]2[C];160.1199:[C]1[C][C][C]2[C]3[C][C]4[C]2C4([C])C13[C];171.1167:[C]1[C][C]([C])[C]2[C]3[C][C]4[C]2C4([C])C13[C];173.1335:[C]1[C][C]([C])[C]2[C]3[C][C]4[C]2C4([C])C13[C];174.1391:[C]1[C][C]([C])[C]2[C]3[C][C]4[C]2C4([C])C13[C];175.1487:[C]1[C][C]([C][C])[C]2[C]3[C][C]4[C]2C4([C])[C]13;193.1595:[C]([C])([C][C]1[C]2[C][C]3[C]1C3([C])[C]2[C])[C][O];199.1477:[C]1[C][C]([C]([C])[C])[C]2[C]3[C][C]4[C]2C4([C])C13[C];200.1528:[C]1[C][C]([C]([C])[C])[C]2[C]3[C][C]4[C]2C4([C])C13[C];201.1633:[C]1[C][C]([C]([C])[C])[C]2[C]3[C][C]4[C]2C4([C])C13[C];217.1594:[C]1[C][C]([C]([C])[C]=O)[C]2[C]3[C][C]4[C]2C4([C])C13[C] 234.161979944 CNP0267771 C15H22O2 59.0481:[C3H5O+H]+H+;79.055:[C6H8-H]+;81.0702:[C6H8]+H+;91.0546:[C7H9-2H]+;92.0576:[C7H9-H]+;93.0707:[C7H9]+;95.0492:[C6H8O-H]+;95.0865:[C7H10]+H+;103.0562:[C8H9-2H]+;105.0697:[C8H9]+;107.0859:[C8H9+H]+H+;117.0696:[C9H11-2H]+;119.0852:[C9H12-H]+;121.1013:[C9H12]+H+;123.1178:[C9H14]+H+;131.0851:[C10H13-2H]+;133.1007:[C10H14-H]+;136.1213:[C10H14+H]+H+;144.0913:[C11H14-2H]+;145.1008:[C11H14-H]+;147.1185:[C11H14]+H+;158.107:[C12H16-2H]+;159.1169:[C12H16-H]+;160.1199:[C12H17-H]+;171.1167:[C13H17-2H]+;173.1335:[C13H17]+;174.1391:[C13H17]+H+;175.1487:[C13H18]+H+;193.1595:[C13H18O+2H]+H+;199.1477:[C15H19]+;200.1528:[C15H19]+H+;201.1633:[C15H19+H]+H+;217.1594:[C15H20O]+H+ UHFFFAOYSA KNVWMYZTGDUOHT 516.5288642155882 59.0481_32.0;79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;103.0562_34.6;105.0697_93.2;107.0859_233.1;117.0696_86.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;131.0851_93.2;133.1007_126.5;136.1213_32.0;144.0913_39.3;145.1008_36.6;147.1185_44.0;158.107_39.3;159.1169_999.0;160.1199_159.8;171.1167_42.0;173.1335_38.6;174.1391_57.9;175.1487_173.2;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 33 63 722 722_CNP0267771 0.8536421021176906 0.7044796067797272 InChI=1S/C15H22O2/c1-13(2)5-4-6-14(3)8-7-9-11(10(8)13)15(9,14)12(16)17/h8-11H,4-7H2,1-3H3,(H,16,17) 1492.0;1492.0;1392.0;1144.0;1044.0;1244.0;1144.0;1044.0;1244.0;1392.0;1144.0;1044.0;1256.0;1392.0;1639.0;1244.0;1144.0;1044.0;1244.0;1144.0;1044.0;1056.0;896.0;696.0;696.0;1056.0;796.0;1256.0;1639.0;1103.0;1103.0;1203.0;360.0 2 81.0702:[C]([C])C([C])([C])[C];95.0865:[C]([C])[C]C([C])([C])[C];97.1022:[C]([C])[C]C([C])([C])[C];103.0562:[C]12[C][C]3[C]([C]1)[C]3[C]2[C];105.0697:[C]12[C][C]3[C]([C]1)[C]3[C]2[C];107.0859:[C]12[C][C]3[C]([C]1)[C]3[C]2[C];117.0696:[C]12[C][C]3[C]([C]1)[C]3C2([C])[C];119.0852:[C]12[C][C]3[C]([C]1)[C]3C2([C])[C];121.1013:[C]12[C][C]3[C]([C]1)[C]3C2([C])[C];123.1178:[C]1[C][C][C][C]1C([C])([C])[C];131.0851:[C]([C])C1([C])[C]2[C][C]3[C]([C]2)[C]31;133.1007:[C]([C])C1([C])[C]2[C][C]3[C]([C]2)[C]31;135.08:[C]12[C][C]3[C]([C]1)C3([C]=O)[C]2[C];136.1213:[C]([C])C([C])([C])[C]1[C][C][C][C]1;137.0939:[C]12[C][C]3[C]([C]1)C3([C][O])[C]2[C];144.0913:[C][C][C]C1([C])[C]2[C][C]3[C]([C]2)[C]31;145.1008:[C][C][C]C1([C])[C]2[C][C]3[C]([C]2)[C]31;147.1185:[C][C][C]C1([C])[C]2[C][C]3[C]([C]2)[C]31;158.107:[C]12[C][C]3[C]([C]1C([C])([C])[C])[C]3[C]2[C];159.1169:[C]12[C][C]3[C]([C]1C([C])([C])[C])[C]3[C]2[C];160.1199:[C]12[C][C]3[C]([C]1C([C])([C])[C])[C]3[C]2[C];161.0953:[C]([C])C1([C])[C]2[C][C]3[C]([C]2)C31[C]=O;171.1167:[C]1[C][C]C2([C])[C]3[C][C]4[C]([C]3[C]1[C])[C]42;173.1335:[C]1[C][C]C2([C])[C]3[C][C]4[C]([C]3[C]1[C])[C]42;174.1391:[C]1[C][C]C2([C])[C]3[C][C]4[C]([C]3[C]1[C])[C]42;175.1121:[C][C][C]C1([C])[C]2[C][C]3[C]([C]2)C31[C]=O;175.1487:[C]1[C][C]C2([C])[C]3[C][C]4[C]([C]3[C]1[C])[C]42;177.1282:[C][C][C]C1([C])[C]2[C][C]3[C]([C]2)C31[C]=O;193.1595:[C]12[C][C]3[C]([C]1C([C])([C])[C])C3([C][O])[C]2[C];199.1477:[C]1[C][C]C2([C])[C]3[C][C]4[C]([C]3C1([C])[C])C42[C];200.1528:[C]1[C][C]C2([C])[C]3[C][C]4[C]([C]3C1([C])[C])C42[C];201.1633:[C]1[C][C]C2([C])[C]3[C][C]4[C]([C]3C1([C])[C])C42[C];217.1594:[C]1[C][C]C2([C])[C]3[C][C]4[C]([C]3C1([C])[C])C42[C]=O 234.161979944 CNP0204339 C15H22O2 81.0702:[C6H10-H]+;95.0865:[C7H12-H]+;97.1022:[C7H12]+H+;103.0562:[C8H8-H]+;105.0697:[C8H8]+H+;107.0859:[C8H8+2H]+H+;117.0696:[C9H10-H]+;119.0852:[C9H10]+H+;121.1013:[C9H10+2H]+H+;123.1178:[C9H14]+H+;131.0851:[C10H12-H]+;133.1007:[C10H12]+H+;135.08:[C9H8O+2H]+H+;136.1213:[C10H16]+;137.0939:[C9H10O+2H]+H+;144.0913:[C11H14-2H]+;145.1008:[C11H14-H]+;147.1185:[C11H14]+H+;158.107:[C12H16-2H]+;159.1169:[C12H16-H]+;160.1199:[C12H16]+;161.0953:[C11H12O]+H+;171.1167:[C13H17-2H]+;173.1335:[C13H17]+;174.1391:[C13H17]+H+;175.1121:[C12H14O]+H+;175.1487:[C13H17+H]+H+;177.1282:[C12H14O+2H]+H+;193.1595:[C13H18O+2H]+H+;199.1477:[C15H19]+;200.1528:[C15H19]+H+;201.1633:[C15H19+H]+H+;217.1594:[C15H20O]+H+ UHFFFAOYSA NFPKGQOIPZZCMT 516.4223048155363 81.0702_35.3;95.0865_86.6;97.1022_46.6;103.0562_34.6;105.0697_93.2;107.0859_233.1;117.0696_86.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;131.0851_93.2;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;144.0913_39.3;145.1008_36.6;147.1185_44.0;158.107_39.3;159.1169_999.0;160.1199_159.8;161.0953_32.6;171.1167_42.0;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 33 63 722 722_CNP0204339 0.8543841468475833 0.7041204665095468 InChI=1S/C15H22O2/c1-11(2)14-8-7-13(10-16)6-4-5-12(3)15(17)9-14/h6,10,14-15,17H,1,3-5,7-9H2,2H3 796.0;1144.0;1044.0;796.0;1244.0;1144.0;1044.0;796.0;796.0;696.0;1156.0;1508.0;1044.0;696.0;1156.0;1044.0;1144.0;696.0;1156.0;796.0;1044.0;696.0;1520.0;1156.0;1244.0;1144.0;1056.0;1244.0;1144.0;708.0;1044.0;796.0;896.0;1203.0;1103.0;1103.0;360.0 2 43.0179:[C]([C])[O];59.0481:[C][C][C][O];79.055:[C]([C][C]=[C])[C]=[C];81.0702:C(=[C])([C])[C]([C])[C];91.0546:[C]([C][C]=[C][C])[C]=[C];92.0576:[C]([C][C]=[C][C])[C]=[C];93.0707:[C]([C][C]=[C][C])[C]=[C];95.0492:[C]([C])=C([C][C])[C]=O;95.0865:[C]([C])[C]([C])C(=[C])[C];97.1022:[C]([C])[C]([C])C(=[C])[C];105.0697:C(=[C])([C])[C][C][C][C]=[C];106.0406:[C]([C][C][C]=O)[C][C]=[C];107.0859:[C]([C][C]=[C][C][C])[C]=[C];111.0827:[C][C][C]=C([C][C])[C]=O;119.0852:C(=[C])([C])[C][C][C]C(=[C])[C];121.1013:[C]([C])=[C][C][C][C]C(=[C])[C];123.1178:[C]([C])=[C][C][C][C]C(=[C])[C];125.0952:C(=[C])([C])[C][C][C]([C]=[C])[O];133.1007:C(=[C])([C])[C]([C])[C][C]C(=[C])[C];135.08:[C]([C]C(=[C])[C]=O)[C]C(=[C])[C];136.1213:[C]([C])=[C][C][C][C]([C])C(=[C])[C];137.0939:[C]([C]C(=[C])[C]=O)[C]C(=[C])[C];145.1008:[C]([C][C])C(=[C])[C][C][C]C(=[C])[C];147.1185:[C]([C])[C]([C][C]C(=[C])[C])C(=[C])[C];159.1169:[C]([C][C]=[C][C][C][C]C(=[C])[C])[C]=[C];160.1199:[C]([C][C]=[C][C][C][C]C(=[C])[C])[C]=[C];161.0953:[C]([C]C(=[C])[C]=O)[C]([C][C])C(=[C])[C];173.1335:[C]([C][C]=[C][C][C][C]([C])C(=[C])[C])[C]=[C];174.1391:[C]([C][C]=[C][C][C][C]([C])C(=[C])[C])[C]=[C];175.1121:[C]1[C][C]=C([C][C][C][C][C]C1=[C])[C]=O;175.1487:[C]([C][C]=[C][C][C][C]([C])C(=[C])[C])[C]=[C];177.1282:[C][C][C]=C([C][C][C]([C])C(=[C])[C])[C]=O;193.1595:[C]1[C][C]=[C][C][C][C]([C][C](C1=[C])[O])[C]=[C];199.1477:[C]1[C][C]=C([C][C][C]([C][C]C1=[C])C(=[C])[C])[C];200.1528:[C]1[C][C]=C([C][C][C]([C][C]C1=[C])C(=[C])[C])[C];201.1633:[C]1[C][C]=C([C][C][C]([C][C]C1=[C])C(=[C])[C])[C];217.1594:[C]1[C][C]=C([C][C][C]([C][C]C1=[C])C(=[C])[C])[C]=O 234.161979944 CNP0198594 C15H22O2 43.0179:[C2H4O-H]+;59.0481:[C3H5O+H]+H+;79.055:[C6H7]+;81.0702:[C6H10-H]+;91.0546:[C7H9-2H]+;92.0576:[C7H9-H]+;93.0707:[C7H9]+;95.0492:[C6H8O-H]+;95.0865:[C7H12-H]+;97.1022:[C7H12]+H+;105.0697:[C8H10-H]+;106.0406:[C7H8O-2H]+;107.0859:[C8H11]+;111.0827:[C7H10O]+H+;119.0852:[C9H12-H]+;121.1013:[C9H13]+;123.1178:[C9H13+H]+H+;125.0952:[C8H12O]+H+;133.1007:[C10H14-H]+;135.08:[C9H12O-H]+;136.1213:[C10H15]+H+;137.0939:[C9H12O]+H+;145.1008:[C11H15-2H]+;147.1185:[C11H16-H]+;159.1169:[C12H17-2H]+;160.1199:[C12H17-H]+;161.0953:[C11H13O]+;173.1335:[C13H19-2H]+;174.1391:[C13H19-H]+;175.1121:[C12H15O]+;175.1487:[C13H19]+;177.1282:[C12H18O-H]+;193.1595:[C13H18O+2H]+H+;199.1477:[C15H20-H]+;200.1528:[C15H20]+;201.1633:[C15H20]+H+;217.1594:[C15H20O]+H+ UHFFFAOYSA BXRKDZYURAWVMC 516.1590352413801 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0697_93.2;106.0406_27.3;107.0859_233.1;111.0827_32.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;145.1008_36.6;147.1185_44.0;159.1169_999.0;160.1199_159.8;161.0953_32.6;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 37 63 722 722_CNP0198594 0.8546786082226846 0.703780033031055 InChI=1S/C15H22O2/c1-8-11-5-6-15(8)10(3)13(17)12(16)9(2)14(15,4)7-11/h9-12,16H,1,5-7H2,2-4H3 1044.0;696.0;1392.0;1392.0;1492.0;1392.0;1156.0;1392.0;1392.0;1244.0;1044.0;1144.0;1492.0;796.0;696.0;1392.0;1492.0;1244.0;1044.0;1392.0;1244.0;1492.0;796.0;1256.0;1156.0;1056.0;1056.0;1044.0;796.0;796.0;696.0;1144.0;1303.0;1203.0;1103.0;360.0 2 43.0179:[C]([C])[O];59.0481:[C]([C])[C][O];79.055:C(=[C])([C][C])[C][C];81.0702:[C](=[C])[C]([C])[C][C];92.0576:C(=[C])([C]([C])[C])[C][C];93.0707:C(=[C])([C]([C])[C])[C][C];95.0492:[C]([C])[C]C([C][C])=O;95.0865:[C](=[C])[C]([C])[C][C][C];97.1022:[C]([C])[C]([C])[C][C][C];103.0562:[C]1[C][C]2[C][C][C]1C2=[C];105.0697:[C]1[C][C]2[C][C][C]1C2=[C];107.0859:[C]1[C][C]2[C][C][C]1C2=[C];111.0827:[C]([C])([C][O])[C]([C])[C][C];119.0852:[C]1[C][C]2[C][C]([C])[C]1C2=[C];121.1013:[C]1[C][C]2[C][C]([C])[C]1C2=[C];123.1178:[C](=[C])[C]([C])[C][C]([C])[C][C];125.0952:[C]([C])([C][O])[C]([C])[C][C][C];131.0851:[C]1[C][C]2[C]C([C])([C])[C]1C2=[C];133.1007:[C]1[C][C]2[C]C([C])([C])[C]1C2=[C];135.08:C(=[C])([C][C])[C]([C])[C]([C])[C]=O;136.1213:[C]1[C][C]2[C]C([C])([C])[C]1C2=[C];137.0939:C(=[C])([C][C])[C]([C])[C]([C])[C]=O;147.1185:[C]1[C][C]2[C]C([C])([C][C])[C]1C2=[C];157.1013:[C]1[C][C]2[C]C([C])([C]([C])[C])[C]1C2=[C];158.107:[C]1[C][C]2[C]C([C])([C]([C])[C])[C]1C2=[C];159.1169:[C]1[C][C]2[C]C([C])([C]([C])[C])[C]1C2=[C];160.1199:[C]1[C][C]2[C]C([C])([C]([C])[C])[C]1C2=[C];161.0953:[C]1[C][C]2[C][C]([C])C1(C2=[C])[C][C]=O;175.1121:[C]1[C][C]2[C][C]([C])C1(C2=[C])[C]([C])[C]=O;175.1487:[C]1[C][C]2[C]C([C])([C][C])C1(C2=[C])[C][C];177.1282:[C]1[C][C]2[C][C]([C])C1(C2=[C])[C]([C])[C]=O;193.1595:[C]1[C][C]2[C]C([C])([C][C][O])C1(C2=[C])[C][C];199.1477:[C]1[C][C]2[C]C3([C])[C]([C])[C][C][C]([C])C13C2=[C];200.1528:[C]1[C][C]2[C]C3([C])[C]([C])[C][C][C]([C])C13C2=[C];201.1633:[C]1[C][C]2[C]C3([C])[C]([C])[C][C][C]([C])C13C2=[C];217.1594:[C]1[C][C]2[C]C3([C])[C]([C])[C]C([C]([C])C13C2=[C])=O 234.161979944 CNP0306077 C15H22O2 43.0179:[C2H3O]+;59.0481:[C3H6O]+H+;79.055:[C6H7]+;81.0702:[C6H8]+H+;92.0576:[C7H9-H]+;93.0707:[C7H9]+;95.0492:[C6H8O-H]+;95.0865:[C7H10]+H+;97.1022:[C7H12]+H+;103.0562:[C8H9-2H]+;105.0697:[C8H9]+;107.0859:[C8H9+H]+H+;111.0827:[C7H12O-H]+;119.0852:[C9H12-H]+;121.1013:[C9H12]+H+;123.1178:[C9H14]+H+;125.0952:[C8H14O-H]+;131.0851:[C10H13-2H]+;133.1007:[C10H13]+;135.08:[C9H11O]+;136.1213:[C10H13+2H]+H+;137.0939:[C9H11O+H]+H+;147.1185:[C11H16-H]+;157.1013:[C12H15-2H]+;158.107:[C12H15-H]+;159.1169:[C12H15]+;160.1199:[C12H15]+H+;161.0953:[C11H13O]+;175.1121:[C12H16O-H]+;175.1487:[C13H20-H]+;177.1282:[C12H16O]+H+;193.1595:[C13H19O+H]+H+;199.1477:[C15H21-2H]+;200.1528:[C15H21-H]+;201.1633:[C15H21]+;217.1594:[C15H20O]+H+ UHFFFAOYSA QDTSSRCDTBHKAG 515.9094787745822 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;103.0562_34.6;105.0697_93.2;107.0859_233.1;111.0827_32.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;131.0851_93.2;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;147.1185_44.0;157.1013_239.8;158.107_39.3;159.1169_999.0;160.1199_159.8;161.0953_32.6;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 36 63 722 722_CNP0306077 0.8535333160071241 0.7036992305958565 InChI=1S/C15H22O2/c1-9(2)12-8-15(4)10(3)13(16)6-5-11(15)7-14(12)17/h7,10,12-13,16H,1,5-6,8H2,2-4H3 796.0;696.0;1492.0;1392.0;1903.0;1592.0;1492.0;796.0;1392.0;1592.0;1244.0;1520.0;1144.0;1320.0;1060.0;1156.0;1056.0;1256.0;960.0;1539.0;1156.0;1044.0;1156.0;796.0;1639.0;1539.0;1439.0;1639.0;1539.0;1439.0;796.0;1520.0;1420.0;708.0;1320.0;696.0;960.0;1303.0;1203.0;1103.0;360.0 2 43.0179:[C]([C])[O];59.0481:[C]([C])[C][O];79.055:[C]([C])[C]([C])[C]=[C];81.0702:[C]([C])[C]([C])[C]=[C];91.0546:C(=[C])([C])[C]([C])[C][C];92.0576:[C]([C])[C]([C])C([C])=[C];93.0707:[C]([C])[C]([C])C([C])=[C];95.0492:C(=[C])([C])[C]([C])[C]=O;95.0865:[C]([C])[C]([C])C([C])=[C];97.1022:[C]([C])[C]([C])C([C])=[C];105.0445:[C]1=[C]C([C][C][C]1[C])=O;105.0697:[C]1[C][C][C]([C])[C]([C])[C]1;106.0406:[C]1=[C]C([C][C][C]1[C])=O;107.0859:[C]1[C][C][C]([C])[C]([C])[C]1;111.0827:C(=[C])([C])[C]([C])C([C])=O;119.0852:[C]1[C]C(=[C])[C]([C])[C]([C])[C]1;121.1013:[C]1[C]C(=[C])[C]([C])[C]([C])[C]1;123.1178:[C]1[C]C(=[C])[C]([C])[C]([C])[C]1;125.0952:[C]1[C][C][C]([C])[C]([C])[C]1[O];131.0851:C(=[C])([C])[C]1[C][C]([C])[C]=[C][C]1;133.1007:[C]1[C]C(=[C])C([C])([C])[C]([C])[C]1;135.08:[C][C]C1=[C]C([C][C][C]1[C])=O;136.1213:[C]1[C]C(=[C])C([C])([C])[C]([C])[C]1;137.0939:[C]1[C]C(=[C])[C]([C])[C]([C])[C]1[O];144.0913:C(=[C])([C])[C]1[C][C]([C])C([C])=[C][C]1;145.1008:C(=[C])([C])[C]1[C][C]([C])C([C])=[C][C]1;147.1185:C(=[C])([C])[C]1[C][C]([C])C([C])=[C][C]1;158.107:C(=[C])([C])[C]1[C]C([C])([C][C])[C]=[C][C]1;159.1169:C(=[C])([C])[C]1[C]C([C])([C][C])[C]=[C][C]1;160.1199:C(=[C])([C])[C]1[C]C([C])([C][C])[C]=[C][C]1;161.0953:C(=[C])([C])[C]1[C][C]([C])C([C])=[C]C1=O;173.1335:[C]1[C][C]C([C])([C][C]C(=[C])[C])[C]([C])[C]1;174.1391:[C]1[C][C]C([C])([C][C]C(=[C])[C])[C]([C])[C]1;175.1121:[C]1[C]C2=[C]C([C][C]C2([C])[C]([C])[C]1)=O;175.1487:[C]1[C][C]C([C])([C][C]C(=[C])[C])[C]([C])[C]1;177.1282:C(=[C])([C])[C]1[C]C([C])([C][C])[C]=[C]C1=O;193.1595:[C]1[C][C]C([C])([C][C]C(=[C])[C])[C]([C])[C]1[O];199.1477:[C]1[C]C2=[C][C][C]([C]C2([C])[C]([C])[C]1)C(=[C])[C];200.1528:[C]1[C]C2=[C][C][C]([C]C2([C])[C]([C])[C]1)C(=[C])[C];201.1633:[C]1[C]C2=[C][C][C]([C]C2([C])[C]([C])[C]1)C(=[C])[C];217.1594:[C]1[C]C2=[C]C([C]([C]C2([C])[C]([C])[C]1)C(=[C])[C])=O 234.161979944 CNP0128254 C15H22O2 43.0179:[C2H4O-H]+;59.0481:[C3H6O]+H+;79.055:[C6H8-H]+;81.0702:[C6H8]+H+;91.0546:[C7H9-2H]+;92.0576:[C7H10-2H]+;93.0707:[C7H10-H]+;95.0492:[C6H8O-H]+;95.0865:[C7H10]+H+;97.1022:[C7H10+2H]+H+;105.0445:[C7H7O-2H]+;105.0697:[C8H11-2H]+;106.0406:[C7H7O-H]+;107.0859:[C8H11]+;111.0827:[C7H9O+H]+H+;119.0852:[C9H12-H]+;121.1013:[C9H12]+H+;123.1178:[C9H12+2H]+H+;125.0952:[C8H13O]+;131.0851:[C10H12-H]+;133.1007:[C10H14-H]+;135.08:[C9H11O]+;136.1213:[C10H14+H]+H+;137.0939:[C9H14O-H]+;144.0913:[C11H14-2H]+;145.1008:[C11H14-H]+;147.1185:[C11H14]+H+;158.107:[C12H16-2H]+;159.1169:[C12H16-H]+;160.1199:[C12H16]+;161.0953:[C11H14O-H]+;173.1335:[C13H19-2H]+;174.1391:[C13H19-H]+;175.1121:[C12H15O]+;175.1487:[C13H19]+;177.1282:[C12H16O]+H+;193.1595:[C13H21O]+;199.1477:[C15H21-2H]+;200.1528:[C15H21-H]+;201.1633:[C15H21]+;217.1594:[C15H20O]+H+ UHFFFAOYSA AJFPOVBARCSOLH 515.8502461446831 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0445_28.6;105.0697_93.2;106.0406_27.3;107.0859_233.1;111.0827_32.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;131.0851_93.2;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;144.0913_39.3;145.1008_36.6;147.1185_44.0;158.107_39.3;159.1169_999.0;160.1199_159.8;161.0953_32.6;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 41 63 722 722_CNP0128254 0.8540400748051434 0.7036992305958565 InChI=1S/C15H22O2/c1-9(2)13-8-15(4)10(3)5-12(16)6-11(15)7-14(13)17/h7,10,12-13,16H,1,5-6,8H2,2-4H3 796.0;696.0;1492.0;1392.0;1903.0;1592.0;1492.0;796.0;1392.0;1592.0;1244.0;1520.0;1144.0;1320.0;1060.0;1156.0;1056.0;1256.0;960.0;1539.0;1156.0;1044.0;1156.0;796.0;1639.0;1539.0;1439.0;1639.0;1539.0;1439.0;796.0;1520.0;1420.0;708.0;1320.0;696.0;960.0;1303.0;1203.0;1103.0;360.0 2 43.0179:[C]([C])[O];59.0481:[C]([C])([C])[O];79.055:[C]([C])[C]([C])[C]=[C];81.0702:[C]([C])[C]([C])[C]=[C];91.0546:C(=[C])([C])[C]([C])[C][C];92.0576:[C]([C])C([C])([C])[C]=[C];93.0707:[C]([C])C([C])([C])[C]=[C];95.0492:C(=[C])([C])[C]([C])[C]=O;95.0865:[C]([C])C([C])([C])[C]=[C];97.1022:[C]([C])C([C])([C])[C]=[C];105.0445:[C]1=[C]C([C][C][C]1[C])=O;105.0697:[C]1([C])[C][C][C][C][C]1[C];106.0406:[C]1=[C]C([C][C][C]1[C])=O;107.0859:[C]1([C])[C][C][C][C][C]1[C];111.0827:C(=[C])([C])[C]([C])C([C])=O;119.0852:[C]1([C])[C][C][C]C(=[C])[C]1[C];121.1013:[C]1([C])[C][C][C]C(=[C])[C]1[C];123.1178:[C]1([C])[C][C][C]C(=[C])[C]1[C];125.0952:[C]1([C])[C][C]([C][C][C]1[C])[O];131.0851:C(=[C])([C])[C]1[C][C]([C])[C]=[C][C]1;133.1007:[C]1([C])[C][C][C]C(=[C])C1([C])[C];135.08:[C]([C])C1([C])[C][C]C([C]=[C]1)=O;136.1213:[C]1([C])[C][C][C]C(=[C])C1([C])[C];137.0939:[C]1([C])[C][C]([C]C(=[C])[C]1[C])[O];144.0913:C(=[C])([C])[C]1[C][C]([C])C([C])=[C][C]1;145.1008:C(=[C])([C])[C]1[C][C]([C])C([C])=[C][C]1;147.1185:C(=[C])([C])[C]1[C][C]([C])C([C])=[C][C]1;158.107:C(=[C])([C])[C]1[C]C([C])([C][C])[C]=[C][C]1;159.1169:C(=[C])([C])[C]1[C]C([C])([C][C])[C]=[C][C]1;160.1199:C(=[C])([C])[C]1[C]C([C])([C][C])[C]=[C][C]1;161.0953:C(=[C])([C])[C]1[C][C]([C])C([C])=[C]C1=O;173.1335:C(=[C])([C])[C][C]C1([C])[C]([C])[C][C][C][C]1;174.1391:C(=[C])([C])[C][C]C1([C])[C]([C])[C][C][C][C]1;175.1121:[C]1([C])[C][C][C]C2=[C]C([C][C]C12[C])=O;175.1487:C(=[C])([C])[C][C]C1([C])[C]([C])[C][C][C][C]1;177.1282:C(=[C])([C])[C]1[C]C([C])([C][C])[C]=[C]C1=O;193.1595:C(=[C])([C])[C][C]C1([C])[C]([C])[C][C]([C][C]1)[O];199.1477:C(=[C])([C])[C]1[C]C2([C])[C]([C])[C][C][C]C2=[C][C]1;200.1528:C(=[C])([C])[C]1[C]C2([C])[C]([C])[C][C][C]C2=[C][C]1;201.1633:C(=[C])([C])[C]1[C]C2([C])[C]([C])[C][C][C]C2=[C][C]1;217.1594:C(=[C])([C])[C]1[C]C2([C])[C]([C])[C][C][C]C2=[C]C1=O 234.161979944 CNP0382638 C15H22O2 43.0179:[C2H4O-H]+;59.0481:[C3H6O]+H+;79.055:[C6H8-H]+;81.0702:[C6H8]+H+;91.0546:[C7H9-2H]+;92.0576:[C7H10-2H]+;93.0707:[C7H10-H]+;95.0492:[C6H8O-H]+;95.0865:[C7H10]+H+;97.1022:[C7H10+2H]+H+;105.0445:[C7H7O-2H]+;105.0697:[C8H11-2H]+;106.0406:[C7H7O-H]+;107.0859:[C8H11]+;111.0827:[C7H9O+H]+H+;119.0852:[C9H12-H]+;121.1013:[C9H12]+H+;123.1178:[C9H12+2H]+H+;125.0952:[C8H13O]+;131.0851:[C10H12-H]+;133.1007:[C10H14-H]+;135.08:[C9H11O]+;136.1213:[C10H14+H]+H+;137.0939:[C9H14O-H]+;144.0913:[C11H14-2H]+;145.1008:[C11H14-H]+;147.1185:[C11H14]+H+;158.107:[C12H16-2H]+;159.1169:[C12H16-H]+;160.1199:[C12H16]+;161.0953:[C11H14O-H]+;173.1335:[C13H19-2H]+;174.1391:[C13H19-H]+;175.1121:[C12H15O]+;175.1487:[C13H19]+;177.1282:[C12H16O]+H+;193.1595:[C13H21O]+;199.1477:[C15H21-2H]+;200.1528:[C15H21-H]+;201.1633:[C15H21]+;217.1594:[C15H20O]+H+ UHFFFAOYSA AOEKZWCEBPJREY 515.8502461446831 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0445_28.6;105.0697_93.2;106.0406_27.3;107.0859_233.1;111.0827_32.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;131.0851_93.2;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;144.0913_39.3;145.1008_36.6;147.1185_44.0;158.107_39.3;159.1169_999.0;160.1199_159.8;161.0953_32.6;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 41 63 722 722_CNP0382638 0.8543745045700776 0.7032999334254392 InChI=1S/C15H22O2/c1-9(2)11-7-12-10(3)13(16)5-6-15(12,4)8-14(11)17/h11,14,17H,1,5-8H2,2-4H3 696.0;1144.0;1156.0;1056.0;1256.0;1156.0;1044.0;1056.0;1256.0;1244.0;1539.0;1144.0;1392.0;796.0;1539.0;1439.0;1639.0;1308.0;1520.0;1320.0;796.0;1520.0;696.0;1520.0;1320.0;1256.0;1156.0;1056.0;1056.0;1156.0;1056.0;708.0;1056.0;796.0;696.0;1203.0;1103.0;1103.0;360.0 2 43.0179:[C]([C])=O;59.0481:[C]([C])[C][O];79.055:C(=[C])([C])[C][C][C];81.0702:C(=[C])([C])[C][C][C];92.0576:C(=[C])([C])[C]([C])[C][C];93.0707:C(=[C])([C])[C]([C])[C][C];95.0492:C([C])(=[C][C])C([C])=O;95.0865:C(=[C])([C])[C]([C])[C][C];97.1022:C(=[C])([C])[C]([C])[C][C];105.0445:[C]1[C]C([C]=[C][C]1[C])=O;105.0697:[C]1[C][C]C([C])=[C][C]1[C];106.0406:[C]1[C]C([C]=[C][C]1[C])=O;107.0859:C(=[C])([C])[C][C][C]=[C][C];111.0827:C(=[C])([C])[C]([C])[C]([C])[O];119.0852:[C]1[C][C]C([C])=C([C])[C]1[C];121.1013:[C]1[C][C]C([C])=C([C])[C]1[C];123.1178:[C]1[C][C]C([C])=C([C])[C]1[C];125.0952:[C]1[C][C]C([C])([C])[C][C]1[O];131.0851:C(=[C])([C])[C]1[C][C][C]([C])[C][C]1;133.1007:C(=[C])([C])[C]1[C][C][C]([C])[C][C]1;135.08:[C]1[C]C(C([C])=C([C])[C]1[C])=O;136.1213:C(=[C])([C])[C]1[C][C][C]([C])[C][C]1;137.0939:[C]1[C]C(C([C])=C([C])[C]1[C])=O;145.1008:C(=[C])([C])[C]1[C][C]C([C])([C])[C][C]1;147.1185:C(=[C])([C])[C]1[C][C]C([C])([C])[C][C]1;158.107:C(=[C])([C])[C]1[C]C(=[C][C])[C]([C])[C][C]1;159.1169:C(=[C])([C])[C]1[C]C(=[C][C])[C]([C])[C][C]1;160.1199:C(=[C])([C])[C]1[C]C(=[C][C])[C]([C])[C][C]1;161.0953:[C]1[C]C(C([C])=C([C])C1([C])[C][C])=O;173.1335:C(=[C])([C])[C]1[C]C(=[C][C])C([C])([C])[C][C]1;174.1391:C(=[C])([C])[C]1[C]C(=[C][C])C([C])([C])[C][C]1;175.1121:[C]1[C]C(C([C])=C2[C][C][C][C]C12[C])=O;175.1487:C(=[C])([C])[C]1[C]C(=[C][C])C([C])([C])[C][C]1;177.1282:C(=[C])([C])[C]1[C]C(=[C][C])[C]([C])[C][C]1[O];193.1595:C(=[C])([C])[C]1[C]C(=[C][C])C([C])([C])[C][C]1[O];199.1477:[C]1[C][C]C([C])=C2[C][C](C(=[C])[C])[C][C]C12[C];200.1528:[C]1[C][C]C([C])=C2[C][C](C(=[C])[C])[C][C]C12[C];201.1633:[C]1[C][C]C([C])=C2[C][C](C(=[C])[C])[C][C]C12[C];217.1594:[C]1[C]C(C([C])=C2[C][C](C(=[C])[C])[C][C]C12[C])=O 234.161979944 CNP0311383 C15H22O2 43.0179:[C2H2O]+H+;59.0481:[C3H5O+H]+H+;79.055:[C6H8-H]+;81.0702:[C6H8]+H+;92.0576:[C7H10-2H]+;93.0707:[C7H10-H]+;95.0492:[C6H7O]+;95.0865:[C7H10]+H+;97.1022:[C7H10+2H]+H+;105.0445:[C7H7O-2H]+;105.0697:[C8H10-H]+;106.0406:[C7H7O-H]+;107.0859:[C8H11]+;111.0827:[C7H12O-H]+;119.0852:[C9H12-H]+;121.1013:[C9H12]+H+;123.1178:[C9H12+2H]+H+;125.0952:[C8H12O]+H+;131.0851:[C10H13-2H]+;133.1007:[C10H13]+;135.08:[C9H12O-H]+;136.1213:[C10H13+2H]+H+;137.0939:[C9H12O]+H+;145.1008:[C11H15-2H]+;147.1185:[C11H15]+;158.107:[C12H16-2H]+;159.1169:[C12H16-H]+;160.1199:[C12H16]+;161.0953:[C11H13O]+;173.1335:[C13H18-H]+;174.1391:[C13H18]+;175.1121:[C12H15O]+;175.1487:[C13H18]+H+;177.1282:[C12H18O-H]+;193.1595:[C13H20O]+H+;199.1477:[C15H20-H]+;200.1528:[C15H20]+;201.1633:[C15H20]+H+;217.1594:[C15H20O]+H+ UHFFFAOYSA JJQLZXVYTGKGNA 515.5575393536436 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0445_28.6;105.0697_93.2;106.0406_27.3;107.0859_233.1;111.0827_32.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;131.0851_93.2;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;145.1008_36.6;147.1185_44.0;158.107_39.3;159.1169_999.0;160.1199_159.8;161.0953_32.6;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 39 63 722 722_CNP0311383 0.8541840473920174 0.7027829496124711 InChI=1S/C15H22O2/c1-10(2)15(17)8-7-14(4)6-5-13(16)11(3)12(14)9-15/h17H,1,5-9H2,2-4H3 696.0;1144.0;1156.0;1056.0;1256.0;1156.0;1244.0;1056.0;1256.0;1244.0;1539.0;1144.0;1439.0;796.0;1539.0;1439.0;1392.0;1308.0;1520.0;1320.0;796.0;1392.0;696.0;1520.0;1320.0;1256.0;1156.0;1056.0;1244.0;1156.0;1056.0;708.0;1056.0;796.0;696.0;1203.0;1103.0;1103.0;360.0 2 43.0179:[C]([C])=O;59.0481:[C]([C])([C])[O];79.055:C(=[C])([C])[C]([C])[C];81.0702:C(=[C])([C])[C]([C])[C];92.0576:[C]([C])[C]([C])C(=[C])[C];93.0707:[C]([C])[C]([C])C(=[C])[C];95.0492:[C]([C])C([C])([C]=[C])[O];95.0865:[C]([C])[C]([C])C(=[C])[C];97.1022:[C]([C])[C]([C])C(=[C])[C];105.0445:[C]1[C]C([C]=[C][C]1[C])=O;105.0697:[C]1[C][C]C([C])=[C][C]1[C];106.0406:[C]1[C]C([C]=[C][C]1[C])=O;107.0859:[C]1[C][C]C([C])=[C][C]1[C];111.0827:[C]([C])C([C])(C(=[C])[C])[O];119.0852:[C]1[C][C]C([C])=[C]C1([C])[C];121.1013:[C]1[C][C]C([C])=[C]C1([C])[C];123.1178:[C][C]C([C])([C])C([C])=[C][C];125.0952:[C]1[C]C([C])([C])[C][C][C]1[O];131.0851:[C]1[C][C]([C])[C][C][C]1C(=[C])[C];133.1007:[C]1[C][C]([C])[C][C][C]1C(=[C])[C];135.08:[C]1[C]C(C([C])=[C]C1([C])[C])=O;136.1213:[C]([C])C([C])([C][C])C([C])=[C][C];137.0939:[C]1[C]C(C([C])=[C]C1([C])[C])=O;145.1008:[C]1[C]C([C])([C])[C][C][C]1C(=[C])[C];147.1185:[C]1[C]C([C])([C])[C][C][C]1C(=[C])[C];158.107:[C]1[C][C]([C])C([C][C]1C(=[C])[C])=[C][C];159.1169:[C]1[C][C]([C])C([C][C]1C(=[C])[C])=[C][C];160.1199:[C]1[C][C]([C])C([C][C]1C(=[C])[C])=[C][C];161.0953:[C]1[C][C]([C])C([C]C1([C]=[C])[O])=[C][C];173.1335:[C]1[C]C([C])([C])C([C][C]1C(=[C])[C])=[C][C];174.1391:[C]1[C]C([C])([C])C([C][C]1C(=[C])[C])=[C][C];175.1121:[C]1[C]C(C([C])=C2[C][C][C][C]C12[C])=O;175.1487:[C]1[C]C([C])([C])C([C][C]1C(=[C])[C])=[C][C];177.1282:[C]1[C][C]([C])C([C]C1(C(=[C])[C])[O])=[C][C];193.1595:[C]1[C]C([C])([C])C([C]C1(C(=[C])[C])[O])=[C][C];199.1477:[C]1[C][C]C([C])=C2[C][C]([C][C]C12[C])C(=[C])[C];200.1528:[C]1[C][C]C([C])=C2[C][C]([C][C]C12[C])C(=[C])[C];201.1633:[C]1[C][C]C([C])=C2[C][C]([C][C]C12[C])C(=[C])[C];217.1594:[C]1[C]C(C([C])=C2[C][C]([C][C]C12[C])C(=[C])[C])=O 234.161979944 CNP0130571 C15H22O2 43.0179:[C2H2O]+H+;59.0481:[C3H5O+H]+H+;79.055:[C6H8-H]+;81.0702:[C6H8]+H+;92.0576:[C7H10-2H]+;93.0707:[C7H10-H]+;95.0492:[C6H9O-2H]+;95.0865:[C7H10]+H+;97.1022:[C7H10+2H]+H+;105.0445:[C7H7O-2H]+;105.0697:[C8H10-H]+;106.0406:[C7H7O-H]+;107.0859:[C8H10]+H+;111.0827:[C7H12O-H]+;119.0852:[C9H12-H]+;121.1013:[C9H12]+H+;123.1178:[C9H14]+H+;125.0952:[C8H12O]+H+;131.0851:[C10H13-2H]+;133.1007:[C10H13]+;135.08:[C9H12O-H]+;136.1213:[C10H16]+;137.0939:[C9H12O]+H+;145.1008:[C11H15-2H]+;147.1185:[C11H15]+;158.107:[C12H16-2H]+;159.1169:[C12H16-H]+;160.1199:[C12H16]+;161.0953:[C11H15O-2H]+;173.1335:[C13H18-H]+;174.1391:[C13H18]+;175.1121:[C12H15O]+;175.1487:[C13H18]+H+;177.1282:[C12H18O-H]+;193.1595:[C13H20O]+H+;199.1477:[C15H20-H]+;200.1528:[C15H20]+;201.1633:[C15H20]+H+;217.1594:[C15H20O]+H+ UHFFFAOYSA ILQHRBAJJAOTHE 515.1785617797352 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0445_28.6;105.0697_93.2;106.0406_27.3;107.0859_233.1;111.0827_32.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;131.0851_93.2;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;145.1008_36.6;147.1185_44.0;158.107_39.3;159.1169_999.0;160.1199_159.8;161.0953_32.6;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 39 63 722 722_CNP0130571 0.8542568974616228 0.7020983593847628 InChI=1S/C15H22O2/c1-9(2)12-8-13-11(5-6-15(13,4)17)10(3)7-14(12)16/h11,13,17H,3,5-8H2,1-2,4H3 696.0;696.0;1156.0;1044.0;1256.0;1156.0;796.0;1056.0;1256.0;1244.0;1156.0;1144.0;1056.0;696.0;1156.0;1056.0;1256.0;696.0;1156.0;796.0;1156.0;696.0;1639.0;1539.0;1156.0;1639.0;1539.0;1439.0;796.0;1156.0;1056.0;796.0;1056.0;696.0;696.0;1203.0;1103.0;1103.0;360.0 2 43.0179:[C]([C])=O;59.0481:[C]([C])([C])[O];79.055:[C]1[C][C][C][C]1[C];81.0702:[C][C][C]C(=[C])[C];92.0576:[C]1[C][C][C]([C])[C]1[C];93.0707:[C]1[C][C][C]([C])[C]1[C];95.0492:C([C])([C])=[C]C([C])=O;95.0865:[C]1[C][C][C]([C])[C]1[C];97.1022:[C]1[C][C][C]([C])[C]1[C];105.0445:[C]([C])=[C]C([C][C]=[C])=O;105.0697:[C]1[C][C]([C]=[C])[C][C]1[C];106.0406:[C]([C])=[C]C([C][C]=[C])=O;107.0859:[C]1[C][C]([C]=[C])[C][C]1[C];111.0827:C([C])([C])=C([C])C([C])=O;119.0852:[C]1[C][C]([C]=[C])[C]([C])[C]1[C];121.1013:[C]1[C][C]([C]=[C])[C]([C])[C]1[C];123.1178:[C]1[C][C]([C]=[C])[C]([C])[C]1[C];125.0952:[C]1[C][C]([C]=[C])[C]C1([C])[O];133.1007:[C]1[C][C](C(=[C])[C])[C]([C])[C]1[C];135.08:C([C])([C])=C([C])C([C][C]=[C])=O;136.1213:[C]1[C][C](C(=[C])[C])[C]([C])[C]1[C];137.0939:C([C])([C])=C([C])C([C][C]=[C])=O;144.0913:C([C])([C])=C1[C][C][C]C(=[C])[C][C]1;145.1008:C([C])([C])=C1[C][C][C]C(=[C])[C][C]1;147.1185:[C]1[C][C][C]([C][C]=C([C])[C])[C]1[C];158.107:C([C])([C])=C1[C][C][C]([C])C(=[C])[C][C]1;159.1169:C([C])([C])=C1[C][C][C]([C])C(=[C])[C][C]1;160.1199:C([C])([C])=C1[C][C][C]([C])C(=[C])[C][C]1;161.0953:C([C])([C])=C1[C][C][C]C(=[C])[C]C1=O;173.1335:[C]1[C][C]([C]=[C])[C]([C][C]=C([C])[C])[C]1[C];174.1391:[C]1[C][C]([C]=[C])[C]([C][C]=C([C])[C])[C]1[C];175.1121:C([C])([C])=C1[C][C][C]([C])C(=[C])[C]C1=O;175.1487:[C]1[C][C]([C]=[C])[C]([C][C]=C([C])[C])[C]1[C];177.1282:C([C])([C])=C1[C][C][C]([C])C(=[C])[C]C1=O;193.1595:[C]1[C][C]([C]=[C])[C]([C][C]=C([C])[C])C1([C])[O];199.1477:[C]1[C][C]2C(=[C])[C][C]C([C][C]2[C]1[C])=C([C])[C];200.1528:[C]1[C][C]2C(=[C])[C][C]C([C][C]2[C]1[C])=C([C])[C];201.1633:[C]1[C][C]2C(=[C])[C][C]C([C][C]2[C]1[C])=C([C])[C];217.1594:[C]1[C][C]2C(=[C])[C]C(C([C][C]2[C]1[C])=C([C])[C])=O 234.161979944 CNP0214268 C15H22O2 43.0179:[C2H2O]+H+;59.0481:[C3H6O]+H+;79.055:[C6H8-H]+;81.0702:[C6H9]+;92.0576:[C7H10-2H]+;93.0707:[C7H10-H]+;95.0492:[C6H8O-H]+;95.0865:[C7H10]+H+;97.1022:[C7H10+2H]+H+;105.0445:[C7H7O-2H]+;105.0697:[C8H10-H]+;106.0406:[C7H7O-H]+;107.0859:[C8H10]+H+;111.0827:[C7H10O]+H+;119.0852:[C9H12-H]+;121.1013:[C9H12]+H+;123.1178:[C9H12+2H]+H+;125.0952:[C8H12O]+H+;133.1007:[C10H14-H]+;135.08:[C9H12O-H]+;136.1213:[C10H14+H]+H+;137.0939:[C9H12O]+H+;144.0913:[C11H14-2H]+;145.1008:[C11H14-H]+;147.1185:[C11H16-H]+;158.107:[C12H16-2H]+;159.1169:[C12H16-H]+;160.1199:[C12H16]+;161.0953:[C11H14O-H]+;173.1335:[C13H18-H]+;174.1391:[C13H18]+;175.1121:[C12H16O-H]+;175.1487:[C13H18]+H+;177.1282:[C12H16O]+H+;193.1595:[C13H20O]+H+;199.1477:[C15H20-H]+;200.1528:[C15H20]+;201.1633:[C15H20]+H+;217.1594:[C15H20O]+H+ UHFFFAOYSA ITIGZFMSPAFZAE 514.6767194838832 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0445_28.6;105.0697_93.2;106.0406_27.3;107.0859_233.1;111.0827_32.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;144.0913_39.3;145.1008_36.6;147.1185_44.0;158.107_39.3;159.1169_999.0;160.1199_159.8;161.0953_32.6;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 39 63 722 722_CNP0214268 0.8529688714994809 0.7019218955080754 InChI=1S/C15H22O2/c1-9(2)12-8-15(4)10(3)13(16)6-5-11(15)7-14(12)17/h7,10,13,16H,5-6,8H2,1-4H3 796.0;696.0;1492.0;1392.0;1903.0;1592.0;1492.0;796.0;1392.0;1592.0;1408.0;1520.0;1308.0;1320.0;1060.0;1156.0;1056.0;1256.0;960.0;1539.0;1156.0;1044.0;1156.0;796.0;1639.0;1539.0;1439.0;1639.0;1539.0;1439.0;796.0;1520.0;1420.0;796.0;1320.0;696.0;960.0;1303.0;1203.0;1103.0;360.0 2 43.0179:[C]([C])[O];59.0481:[C]([C])[C][O];79.055:[C]([C])[C]([C])[C]=[C];81.0702:[C]([C])[C]([C])[C]=[C];91.0546:C([C])([C])=C([C])[C][C];92.0576:[C]([C])[C]([C])C([C])=[C];93.0707:[C]([C])[C]([C])C([C])=[C];95.0492:C([C])([C])=C([C])[C]=O;95.0865:[C]([C])[C]([C])C([C])=[C];97.1022:[C]([C])[C]([C])C([C])=[C];105.0445:[C]1=[C]C([C][C][C]1[C])=O;105.0697:[C]1[C][C][C]([C])[C]([C])[C]1;106.0406:[C]1=[C]C([C][C][C]1[C])=O;107.0859:[C]1[C][C][C]([C])[C]([C])[C]1;111.0827:C([C])([C])=C([C])C([C])=O;119.0852:[C]1[C]C(=[C])[C]([C])[C]([C])[C]1;121.1013:[C]1[C]C(=[C])[C]([C])[C]([C])[C]1;123.1178:[C]1[C]C(=[C])[C]([C])[C]([C])[C]1;125.0952:[C]1[C][C][C]([C])[C]([C])[C]1[O];131.0851:C([C])([C])=C1[C][C]([C])[C]=[C][C]1;133.1007:[C]1[C]C(=[C])C([C])([C])[C]([C])[C]1;135.08:[C][C][C]=[C]C([C]=C([C])[C])=O;136.1213:[C]1[C]C(=[C])C([C])([C])[C]([C])[C]1;137.0939:[C]1[C]C(=[C])[C]([C])[C]([C])[C]1[O];144.0913:C([C])([C])=C1[C][C]([C])C([C])=[C][C]1;145.1008:C([C])([C])=C1[C][C]([C])C([C])=[C][C]1;147.1185:C([C])([C])=C1[C][C]([C])C([C])=[C][C]1;158.107:C([C])([C])=C1[C]C([C])([C][C])[C]=[C][C]1;159.1169:C([C])([C])=C1[C]C([C])([C][C])[C]=[C][C]1;160.1199:C([C])([C])=C1[C]C([C])([C][C])[C]=[C][C]1;161.0953:C([C])([C])=C1[C][C]([C])C([C])=[C]C1=O;173.1335:[C]1[C][C]C([C])([C][C]=C([C])[C])[C]([C])[C]1;174.1391:[C]1[C][C]C([C])([C][C]=C([C])[C])[C]([C])[C]1;175.1121:C([C])([C])=C1[C]C([C])([C][C])[C]=[C]C1=O;175.1487:[C]1[C][C]C([C])([C][C]=C([C])[C])[C]([C])[C]1;177.1282:C([C])([C])=C1[C]C([C])([C][C])[C]=[C]C1=O;193.1595:[C]1[C][C]C([C])([C][C]=C([C])[C])[C]([C])[C]1[O];199.1477:[C]1[C]C2=[C][C]C([C]C2([C])[C]([C])[C]1)=C([C])[C];200.1528:[C]1[C]C2=[C][C]C([C]C2([C])[C]([C])[C]1)=C([C])[C];201.1633:[C]1[C]C2=[C][C]C([C]C2([C])[C]([C])[C]1)=C([C])[C];217.1594:[C]1[C]C2=[C]C(C([C]C2([C])[C]([C])[C]1)=C([C])[C])=O 234.161979944 CNP0295018 C15H22O2 43.0179:[C2H4O-H]+;59.0481:[C3H6O]+H+;79.055:[C6H8-H]+;81.0702:[C6H8]+H+;91.0546:[C7H9-2H]+;92.0576:[C7H10-2H]+;93.0707:[C7H10-H]+;95.0492:[C6H8O-H]+;95.0865:[C7H10]+H+;97.1022:[C7H10+2H]+H+;105.0445:[C7H6O-H]+;105.0697:[C8H11-2H]+;106.0406:[C7H6O]+;107.0859:[C8H11]+;111.0827:[C7H9O+H]+H+;119.0852:[C9H12-H]+;121.1013:[C9H12]+H+;123.1178:[C9H12+2H]+H+;125.0952:[C8H13O]+;131.0851:[C10H12-H]+;133.1007:[C10H14-H]+;135.08:[C9H11O]+;136.1213:[C10H14+H]+H+;137.0939:[C9H14O-H]+;144.0913:[C11H14-2H]+;145.1008:[C11H14-H]+;147.1185:[C11H14]+H+;158.107:[C12H16-2H]+;159.1169:[C12H16-H]+;160.1199:[C12H16]+;161.0953:[C11H14O-H]+;173.1335:[C13H19-2H]+;174.1391:[C13H19-H]+;175.1121:[C12H16O-H]+;175.1487:[C13H19]+;177.1282:[C12H16O]+H+;193.1595:[C13H21O]+;199.1477:[C15H21-2H]+;200.1528:[C15H21-H]+;201.1633:[C15H21]+;217.1594:[C15H20O]+H+ UHFFFAOYSA TVDMUSYVWJLIDK 514.5473617550879 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0445_28.6;105.0697_93.2;106.0406_27.3;107.0859_233.1;111.0827_32.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;131.0851_93.2;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;144.0913_39.3;145.1008_36.6;147.1185_44.0;158.107_39.3;159.1169_999.0;160.1199_159.8;161.0953_32.6;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 41 63 722 722_CNP0295018 0.8531194509576553 0.7017835596903618 InChI=1S/C15H22O2/c1-10(2)12-4-6-15(9-16)7-5-14(17)11(3)13(15)8-12/h5,7,11-13,16H,1,4,6,8-9H2,2-3H3 1060.0;1492.0;1244.0;796.0;1392.0;796.0;696.0;1144.0;1044.0;1592.0;1044.0;1144.0;1044.0;1044.0;1308.0;1508.0;1156.0;1044.0;1156.0;1044.0;1244.0;1144.0;1044.0;1256.0;1156.0;1056.0;696.0;1144.0;1044.0;708.0;1044.0;796.0;960.0;1303.0;1203.0;1103.0;360.0 2 43.0179:[C]([C])=O;59.0481:[C]([C])[C][O];79.055:[C][C][C]([C])[C]=[C];81.0702:C(=[C])([C])[C]([C])[C];95.0492:[C]=[C]C([C]([C])[C])=O;95.0865:[C][C][C]([C])C(=[C])[C];97.1022:[C][C][C]([C])C(=[C])[C];105.0445:[C]1=[C]C([C]([C])[C][C]1)=O;106.0406:[C]1=[C]C([C]([C])[C][C]1)=O;107.0859:C(=[C])([C])[C][C][C][C][C];111.0827:[C]1[C][C][C][C][C]1[C][O];119.0852:[C]1[C][C]([C][C][C]1)C(=[C])[C];121.1013:[C]1[C][C]([C][C][C]1)C(=[C])[C];123.1178:C(=[C])([C])[C]([C])[C][C][C][C];125.0952:[C]1[C][C][C][C]C1([C])[C][O];131.0851:[C]1[C][C]([C][C][C]1[C])C(=[C])[C];133.1007:[C]1[C][C]([C][C][C]1[C])C(=[C])[C];135.08:[C]1=[C]C([C]([C])[C]([C])[C]1[C])=O;136.1213:[C]1[C][C]([C][C][C]1[C])C(=[C])[C];137.0939:[C]1[C][C]([C][C][C]1[C][O])[C]=[C];144.0913:[C]1[C][C]([C][C][C]1[C]=[C])C(=[C])[C];145.1008:[C]1[C][C]([C][C][C]1[C]=[C])C(=[C])[C];147.1185:[C]1[C][C]([C][C][C]1[C]=[C])C(=[C])[C];158.107:[C]1[C][C]([C][C]C1([C]=[C])[C])C(=[C])[C];159.1169:[C]1[C][C]([C][C]C1([C]=[C])[C])C(=[C])[C];160.1199:[C]1[C][C]([C][C]C1([C]=[C])[C])C(=[C])[C];161.0953:[C]1[C][C][C][C]2[C]([C])C([C]=[C][C]12)=O;173.1335:[C]1[C][C]([C][C]([C][C])[C]1[C]=[C])C(=[C])[C];174.1391:[C]1[C][C]([C][C]([C][C])[C]1[C]=[C])C(=[C])[C];175.1121:[C]1[C][C][C][C]2[C]([C])C([C]=[C]C12[C])=O;175.1487:[C]1[C][C]([C][C]([C][C])[C]1[C]=[C])C(=[C])[C];177.1282:[C]1[C][C]([C][C]C1([C]=[C])[C][O])C(=[C])[C];193.1595:[C]1[C][C]([C][C]([C][C])C1([C])[C][O])C(=[C])[C];199.1477:[C]1[C][C]([C][C]2[C]([C])[C][C]=[C]C12[C])C(=[C])[C];200.1528:[C]1[C][C]([C][C]2[C]([C])[C][C]=[C]C12[C])C(=[C])[C];201.1633:[C]1[C][C]([C][C]2[C]([C])[C][C]=[C]C12[C])C(=[C])[C];217.1594:[C]1[C][C]([C][C]2[C]([C])C([C]=[C]C12[C])=O)C(=[C])[C] 234.161979944 CNP0170067 C15H22O2 43.0179:[C2HO+H]+H+;59.0481:[C3H5O+H]+H+;79.055:[C6H9-2H]+;81.0702:[C6H10-H]+;95.0492:[C6H7O]+;95.0865:[C7H12-H]+;97.1022:[C7H12]+H+;105.0445:[C7H6O-H]+;106.0406:[C7H6O]+;107.0859:[C8H13-2H]+;111.0827:[C7H11O]+;119.0852:[C9H12-H]+;121.1013:[C9H12]+H+;123.1178:[C9H15]+;125.0952:[C8H12O]+H+;131.0851:[C10H13-2H]+;133.1007:[C10H14-H]+;135.08:[C9H10O]+H+;136.1213:[C10H14+H]+H+;137.0939:[C9H13O]+;144.0913:[C11H14-2H]+;145.1008:[C11H14-H]+;147.1185:[C11H14]+H+;158.107:[C12H16-2H]+;159.1169:[C12H16-H]+;160.1199:[C12H16]+;161.0953:[C11H13O]+;173.1335:[C13H18-H]+;174.1391:[C13H18]+;175.1121:[C12H15O]+;175.1487:[C13H18]+H+;177.1282:[C12H18O-H]+;193.1595:[C13H21O]+;199.1477:[C15H21-2H]+;200.1528:[C15H21-H]+;201.1633:[C15H21]+;217.1594:[C15H20O]+H+ UHFFFAOYSA YTUPFINPNGTNSF 514.4459539909245 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0445_28.6;106.0406_27.3;107.0859_233.1;111.0827_32.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;131.0851_93.2;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;144.0913_39.3;145.1008_36.6;147.1185_44.0;158.107_39.3;159.1169_999.0;160.1199_159.8;161.0953_32.6;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 37 63 722 722_CNP0170067 0.853870495766084 0.7015610852791102 InChI=1S/C15H22O2/c1-10(9-16)12-7-14(17)13-6-4-5-11(2)15(13,3)8-12/h6,11-12,16H,1,4-5,7-9H2,2-3H3 696.0;448.0;1156.0;1056.0;1244.0;1144.0;1044.0;1044.0;1144.0;1044.0;1244.0;1256.0;796.0;1256.0;1539.0;796.0;696.0;1392.0;1244.0;796.0;1044.0;696.0;1244.0;1244.0;1144.0;796.0;1156.0;1056.0;1044.0;1044.0;348.0;696.0;1303.0;1203.0;1103.0;360.0 2 43.0179:[C]([C])=O;59.0481:[C](=[C])[C][O];79.055:C(=[C])([C])[C]([C])[C];81.0702:C(=[C])([C])[C]([C])[C];91.0546:[C]1[C][C]=[C][C]([C])[C]1;92.0576:[C]1[C][C]=[C][C]([C])[C]1;93.0707:[C]1[C][C]=[C][C]([C])[C]1;95.0492:[C](=[C])[C]([C][C]=O)[C];95.0865:[C]1[C][C]=[C][C]([C])[C]1;97.1022:[C]([C])[C]([C])[C]([C])[C];105.0697:[C]1[C][C]=[C]C([C])([C])[C]1;106.0406:C(=[C])([C])[C]([C][C]=O)[C];107.0859:[C]1[C][C]=[C][C]([C])[C]1[C];111.0827:C(=[C])([C])[C]([C][C]=O)[C];119.0852:[C]1[C][C]=C([C])[C]([C])[C]1[C];121.1013:[C]1[C][C]=[C]C([C])([C])[C]1[C];123.1178:[C]1[C][C]=[C]C([C])([C])[C]1[C];125.0952:C(=[C])([C][O])[C]([C])[C][C][C];133.1007:[C]1[C][C]=[C]C([C])([C][C])[C]1[C];135.08:[C]1[C][C]=C([C]=O)[C]([C])[C]1[C];136.1213:[C]1[C][C]=[C]C([C])([C][C])[C]1[C];137.0939:[C]1[C][C]=C([C]=O)[C]([C])[C]1[C];147.1185:[C]1[C][C]=[C]C([C])([C][C][C])[C]1[C];159.1169:[C]1[C][C]=[C]C([C])([C][C][C]=[C])[C]1[C];160.1199:[C]1[C][C]=[C]C([C])([C][C][C]=[C])[C]1[C];161.0953:[C]1[C][C]=C2C([C][C][C]C2([C])[C]1)=O;173.1335:[C]1[C][C]=[C]C([C])([C][C]C(=[C])[C])[C]1[C];174.1391:[C]1[C][C]=[C]C([C])([C][C]C(=[C])[C])[C]1[C];175.1121:[C][C][C]=C1C([C][C]([C][C]1[C])[C]=[C])=O;175.1487:[C]1[C][C]=[C]C([C])([C][C]([C])[C]=[C])[C]1[C];177.1282:[C]1[C][C]=C2C([C][C][C]C2([C])[C]1[C])=O;193.1595:[C]1[C][C]=[C]C([C])([C][C]C(=[C])[C][O])[C]1[C];199.1477:[C]1[C][C]=C2[C][C][C]([C]C2([C])[C]1[C])C(=[C])[C];200.1528:[C]1[C][C]=C2[C][C][C]([C]C2([C])[C]1[C])C(=[C])[C];201.1633:[C]1[C][C]=C2[C][C][C]([C]C2([C])[C]1[C])C(=[C])[C];217.1594:[C]1[C][C]=C2C([C][C]([C]C2([C])[C]1[C])C(=[C])[C])=O 234.161979944 CNP0364617 C15H22O2 43.0179:[C2H2O]+H+;59.0481:[C3H5O+H]+H+;79.055:[C6H8-H]+;81.0702:[C6H8]+H+;91.0546:[C7H9-2H]+;92.0576:[C7H9-H]+;93.0707:[C7H9]+;95.0492:[C6H7O]+;95.0865:[C7H9+H]+H+;97.1022:[C7H13]+;105.0697:[C8H11-2H]+;106.0406:[C7H8O-2H]+;107.0859:[C8H12-H]+;111.0827:[C7H8O+2H]+H+;119.0852:[C9H12-H]+;121.1013:[C9H14-H]+;123.1178:[C9H14]+H+;125.0952:[C8H13O]+;133.1007:[C10H15-2H]+;135.08:[C9H12O-H]+;136.1213:[C10H15]+H+;137.0939:[C9H12O]+H+;147.1185:[C11H17-2H]+;159.1169:[C12H17-2H]+;160.1199:[C12H17-H]+;161.0953:[C11H14O-H]+;173.1335:[C13H18-H]+;174.1391:[C13H18]+;175.1121:[C12H15O]+;175.1487:[C13H19]+;177.1282:[C12H17O]+;193.1595:[C13H20O]+H+;199.1477:[C15H21-2H]+;200.1528:[C15H21-H]+;201.1633:[C15H21]+;217.1594:[C15H20O]+H+ UHFFFAOYSA FPGPQYSZUYXEAO 514.2828680092789 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0697_93.2;106.0406_27.3;107.0859_233.1;111.0827_32.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;147.1185_44.0;159.1169_999.0;160.1199_159.8;161.0953_32.6;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 36 63 722 722_CNP0364617 0.8537700183022339 0.7014275040792216 InChI=1S/C15H22O2/c1-9-6-11-5-4-10(2)15(11)8-14(3,13(16)17)7-12(9)15/h10-12H,1,4-8H2,2-3H3,(H,16,17) 1639.0;1492.0;1392.0;1492.0;1392.0;1492.0;1492.0;1392.0;1244.0;1044.0;1144.0;1392.0;1144.0;796.0;796.0;1244.0;1144.0;796.0;1244.0;1144.0;1044.0;1056.0;896.0;696.0;696.0;1056.0;796.0;1056.0;1256.0;1103.0;1103.0;1203.0;360.0 2 59.0481:[C]([C])[C][O];79.055:C(=[C])([C][C][C])[C];81.0702:[C]([C])([C])[C][C][C];93.0707:C(=[C])([C][C][C])[C][C];95.0865:[C]([C])([C])[C][C]([C])[C];97.1022:[C]([C])([C])[C][C]([C])[C];105.0697:C1(=[C])[C][C][C]([C][C])[C]1;107.0859:C1(=[C])[C][C][C]([C][C])[C]1;117.0696:[C]1[C][C][C]2[C]1[C]C(=[C])[C]2;119.0852:[C]1[C][C][C]2[C]1[C]C(=[C])[C]2;121.1013:[C]1[C][C][C]2[C]1[C]C(=[C])[C]2;123.1178:[C]1[C][C]([C])[C]([C]1[C])[C][C];131.0851:C1(=[C])[C][C][C]2[C][C]([C])[C][C]12;133.1007:[C]1[C][C]([C])[C]2[C]1[C]C(=[C])[C]2;136.1213:[C]1[C][C]([C])[C]2[C]1[C]C(=[C])[C]2;144.0913:C1(=[C])[C][C]([C])[C]2[C][C]([C])[C][C]12;145.1008:C1(=[C])[C][C]([C])[C]2[C][C]([C])[C][C]12;147.1185:[C]1[C][C]([C])C2([C])[C]1[C]C(=[C])[C]2;158.107:C1(=[C])[C][C]C2([C][C]([C])[C][C]12)[C][C];159.1169:C1(=[C])[C][C]C2([C][C]([C])[C][C]12)[C][C];160.1199:C1(=[C])[C][C]C2([C][C]([C])[C][C]12)[C][C];161.0953:C1(=[C])[C][C][C]2[C]C([C])([C][C]12)[C]=O;171.1167:[C]1[C][C]C23[C][C]([C])[C][C]3C(=[C])[C][C]12;173.1335:[C]1[C][C]C23[C][C]([C])[C][C]3C(=[C])[C][C]12;174.1391:[C]1[C][C]C23[C][C]([C])[C][C]3C(=[C])[C][C]12;175.1121:C1(=[C])[C][C]([C])[C]2[C]C([C])([C][C]12)[C]=O;175.1487:[C]1[C][C]C23[C][C]([C])[C][C]3C(=[C])[C][C]12;177.1282:[C]1[C][C]([C])C2([C]C([C])([C][C]2)[C]=O)[C]1;193.1595:[C]1[C][C]([C])C2([C]C([C])([C][C]2)[C]=O)[C]1[C];199.1477:[C]1[C][C]([C])C23[C]C([C])([C][C]3C(=[C])[C][C]12)[C];200.1528:[C]1[C][C]([C])C23[C]C([C])([C][C]3C(=[C])[C][C]12)[C];201.1633:[C]1[C][C]([C])C23[C]C([C])([C][C]3C(=[C])[C][C]12)[C];217.1594:[C]1[C][C]([C])C23[C]C([C])([C][C]3C(=[C])[C][C]12)[C]=O 234.161979944 CNP0356905 C15H22O2 59.0481:[C3H4O+2H]+H+;79.055:[C6H8-H]+;81.0702:[C6H9]+;93.0707:[C7H10-H]+;95.0865:[C7H11]+;97.1022:[C7H11+H]+H+;105.0697:[C8H10-H]+;107.0859:[C8H10]+H+;117.0696:[C9H11-2H]+;119.0852:[C9H11]+;121.1013:[C9H11+H]+H+;123.1178:[C9H14]+H+;131.0851:[C10H12-H]+;133.1007:[C10H14-H]+;136.1213:[C10H14+H]+H+;144.0913:[C11H14-2H]+;145.1008:[C11H14-H]+;147.1185:[C11H16-H]+;158.107:[C12H16-2H]+;159.1169:[C12H16-H]+;160.1199:[C12H16]+;161.0953:[C11H12O]+H+;171.1167:[C13H17-2H]+;173.1335:[C13H17]+;174.1391:[C13H17]+H+;175.1121:[C12H14O]+H+;175.1487:[C13H17+H]+H+;177.1282:[C12H16O]+H+;193.1595:[C13H18O+2H]+H+;199.1477:[C15H19]+;200.1528:[C15H19]+H+;201.1633:[C15H19+H]+H+;217.1594:[C15H20O]+H+ UHFFFAOYSA JVNVDDIKCOCXJF 514.1849456415302 59.0481_32.0;79.055_58.6;81.0702_35.3;93.0707_48.0;95.0865_86.6;97.1022_46.6;105.0697_93.2;107.0859_233.1;117.0696_86.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;131.0851_93.2;133.1007_126.5;136.1213_32.0;144.0913_39.3;145.1008_36.6;147.1185_44.0;158.107_39.3;159.1169_999.0;160.1199_159.8;161.0953_32.6;171.1167_42.0;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 33 63 722 722_CNP0356905 0.8531549335841109 0.7006920245476124 InChI=1S/C15H22O2/c1-9(2)14-11-7-10(3)5-6-12(11)15(4,17)8-13(14)16/h7,11-12,17H,5-6,8H2,1-4H3 696.0;696.0;1044.0;1044.0;1856.0;1592.0;796.0;796.0;696.0;1592.0;1408.0;1592.0;1308.0;1392.0;1156.0;1056.0;1256.0;1044.0;1244.0;1044.0;1244.0;1044.0;796.0;796.0;1639.0;1539.0;1439.0;1044.0;1156.0;1056.0;796.0;1056.0;696.0;696.0;1203.0;1103.0;1103.0;360.0 2 43.0179:[C]([C])=O;59.0481:[C]([C])([C])[O];79.055:[C]1[C][C]=[C][C][C]1;81.0702:[C]([C]C([C])=[C])[C];91.0546:C([C])([C])=[C][C]([C])[C];92.0576:C([C])([C])=[C][C][C][C];93.0707:[C]1[C]C([C])=[C][C][C]1;95.0492:C([C])([C])=[C]C([C])=O;95.0865:[C]1[C]C([C])=[C][C][C]1;97.1022:C([C])([C])=[C][C][C][C];105.0697:[C]1[C]C([C])=[C][C]([C]1)[C];106.0406:C([C])([C])=C([C][C])[C]=O;107.0859:[C]1[C]C([C])=[C][C]([C]1)[C];111.0827:[C]([C])=[C][C][C][C]([C])[O];119.0852:[C]1[C]C([C])=[C][C][C]1[C][C];121.1013:[C]1[C]C([C])=[C][C][C]1[C][C];123.1178:[C]1[C]C([C])=[C][C][C]1[C][C];125.0952:[C]([C]C([C])=[C])[C][C]([C])[O];131.0851:[C]1[C]C([C])=[C][C]([C]1)[C]=[C][C];133.1007:[C]1[C]C([C])=[C][C]([C]1)[C]=[C][C];135.08:[C]1[C][C]=[C][C][C]1C([C])([C])[O];136.1213:[C][C]C([C])=[C][C][C]=C([C])[C];137.0939:[C]1[C]C([C])=[C][C][C]1[C]([C])[O];147.1185:[C]1[C]C([C])=[C][C]([C]1)[C]=C([C])[C];158.107:[C]1[C]C([C])=[C][C]([C]1)C(=C([C])[C])[C];159.1169:[C]1[C]C([C])=[C][C]([C]1)C(=C([C])[C])[C];160.1199:[C]1[C]C([C])=[C][C]([C]1)C(=C([C])[C])[C];161.0953:[C]1[C]C([C])=[C][C]([C]1)C(=[C][C])[C]=O;173.1335:[C]1[C]C([C])=[C][C]([C]1[C][C])[C]=C([C])[C];174.1391:[C]1[C]C([C])=[C][C]([C]1[C][C])[C]=C([C])[C];175.1121:[C]1[C]C([C])=[C][C]([C]1)C(=C([C])[C])[C]=O;175.1487:[C]1[C]C([C])=[C][C]([C]1[C][C])[C]=C([C])[C];177.1282:[C]1[C]C([C])=[C][C]([C]1)C(=C([C])[C])[C]=O;193.1595:[C]1[C]C([C])=[C][C]([C]1[C]([C])[O])[C]=C([C])[C];199.1477:[C]1[C]C([C])=[C][C]2[C]1[C]([C])[C][C]C2=C([C])[C];200.1528:[C]1[C]C([C])=[C][C]2[C]1[C]([C])[C][C]C2=C([C])[C];201.1633:[C]1[C]C([C])=[C][C]2[C]1[C]([C])[C][C]C2=C([C])[C];217.1594:[C]1[C]C([C])=[C][C]2[C]1[C]([C])[C]C(C2=C([C])[C])=O 234.161979944 CNP0191367 C15H22O2 43.0179:[C2H2O]+H+;59.0481:[C3H6O]+H+;79.055:[C6H7]+;81.0702:[C6H9]+;91.0546:[C7H9-2H]+;92.0576:[C7H10-2H]+;93.0707:[C7H10-H]+;95.0492:[C6H8O-H]+;95.0865:[C7H10]+H+;97.1022:[C7H10+2H]+H+;105.0697:[C8H10-H]+;106.0406:[C7H8O-2H]+;107.0859:[C8H10]+H+;111.0827:[C7H10O]+H+;119.0852:[C9H12-H]+;121.1013:[C9H12]+H+;123.1178:[C9H12+2H]+H+;125.0952:[C8H13O]+;131.0851:[C10H13-2H]+;133.1007:[C10H13]+;135.08:[C9H13O-2H]+;136.1213:[C10H15]+H+;137.0939:[C9H14O-H]+;147.1185:[C11H16-H]+;158.107:[C12H16-2H]+;159.1169:[C12H16-H]+;160.1199:[C12H16]+;161.0953:[C11H13O]+;173.1335:[C13H18-H]+;174.1391:[C13H18]+;175.1121:[C12H16O-H]+;175.1487:[C13H18]+H+;177.1282:[C12H16O]+H+;193.1595:[C13H20O]+H+;199.1477:[C15H20-H]+;200.1528:[C15H20]+;201.1633:[C15H20]+H+;217.1594:[C15H20O]+H+ UHFFFAOYSA UIBWDVKGBMMWPM 513.6457986865254 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0697_93.2;106.0406_27.3;107.0859_233.1;111.0827_32.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;131.0851_93.2;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;147.1185_44.0;158.107_39.3;159.1169_999.0;160.1199_159.8;161.0953_32.6;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 38 63 722 722_CNP0191367 0.8531814150434461 0.699181772474462 InChI=1S/C15H22O2/c1-10(2)5-8-14(16)12(4)13-7-6-11(3)15(17)9-13/h5-6,14,16H,7-9H2,1-4H3 696.0;1060.0;808.0;708.0;1244.0;1144.0;1044.0;796.0;1144.0;1244.0;1508.0;1044.0;960.0;1291.0;1091.0;1056.0;1256.0;712.0;1156.0;348.0;1156.0;448.0;1520.0;1156.0;1520.0;1420.0;708.0;1156.0;1056.0;972.0;1056.0;1044.0;696.0;1303.0;1203.0;1103.0;360.0 2 43.0179:[C]([C])=O;59.0481:[C]([C])[C][O];79.055:[C]([C]=C([C])[C])[C];81.0702:[C]([C]=C([C])[C])[C];91.0546:[C]([C]=[C][C])[C]=[C][C];92.0576:[C]([C]=[C][C])[C]=[C][C];93.0707:[C]([C]=[C][C])[C]=[C][C];95.0492:[C][C]=C([C])C([C])=O;95.0865:[C]([C]=[C][C])[C]=[C][C];105.0697:[C]([C]=[C][C])C([C])=[C][C];106.0406:[C]([C])C([C][C]=[C][C])=O;107.0859:[C]([C]=[C][C])C([C])=[C][C];111.0827:[C]([C]=[C][C])[C]([C][C])[O];117.0696:[C]1[C]=C([C])[C][C]C1=[C][C];119.0852:[C]1[C]=C([C])[C][C]C1=[C][C];121.1013:[C]([C]=C([C])[C])[C]C([C])=[C];123.1178:[C]([C]=C([C])[C])[C]C([C])=[C];125.0952:[C]([C]=C([C])[C])[C]([C][C])[O];133.1007:[C]([C]=C([C])[C])[C]C([C])=[C][C];135.08:[C]1[C]=C([C])C([C]C1=[C][C])=O;136.1213:[C]([C]=C([C])[C])[C]C([C])=[C][C];137.0939:[C]1[C]=C([C])C([C]C1=[C][C])=O;145.1008:[C]([C])[C]=C([C])[C][C][C]=C([C])[C];147.1185:[C]([C]=C([C])[C])[C]C([C])=C([C])[C];159.1169:[C]([C])C([C])=C([C])[C][C][C]=C([C])[C];160.1199:[C]([C])C([C])=C([C])[C][C][C]=C([C])[C];161.0953:[C]1[C]=C([C])C([C]C1=C([C])[C][C])=O;173.1335:[C]([C]=[C][C])[C]=C([C])[C][C][C]=C([C])[C];174.1391:[C]([C]=[C][C])[C]=C([C])[C][C][C]=C([C])[C];175.1121:[C]1[C]=C([C])C([C]C1=C([C])[C][C][C])=O;175.1487:[C]([C]=[C][C])[C]=C([C])[C][C][C]=C([C])[C];177.1282:[C]([C]=[C][C])[C]=C([C])[C]([C][C]=[C][C])[O];193.1595:[C]([C]=[C][C])[C]=C([C])[C]([C][C]=C([C])[C])[O];199.1477:[C]1[C]=C([C])[C][C]C1=C([C])[C][C][C]=C([C])[C];200.1528:[C]1[C]=C([C])[C][C]C1=C([C])[C][C][C]=C([C])[C];201.1633:[C]1[C]=C([C])[C][C]C1=C([C])[C][C][C]=C([C])[C];217.1594:[C]1[C]=C([C])C([C]C1=C([C])[C][C][C]=C([C])[C])=O 234.161979944 CNP0121640 C15H22O2 43.0179:[C2H2O]+H+;59.0481:[C3H5O+H]+H+;79.055:[C6H8-H]+;81.0702:[C6H8]+H+;91.0546:[C7H9-2H]+;92.0576:[C7H9-H]+;93.0707:[C7H9]+;95.0492:[C6H8O-H]+;95.0865:[C7H9+H]+H+;105.0697:[C8H11-2H]+;106.0406:[C7H8O-2H]+;107.0859:[C8H11]+;111.0827:[C7H11O]+;117.0696:[C9H11-2H]+;119.0852:[C9H11]+;121.1013:[C9H12]+H+;123.1178:[C9H12+2H]+H+;125.0952:[C8H14O-H]+;133.1007:[C10H14-H]+;135.08:[C9H11O]+;136.1213:[C10H14+H]+H+;137.0939:[C9H11O+H]+H+;145.1008:[C11H15-2H]+;147.1185:[C11H16-H]+;159.1169:[C12H17-2H]+;160.1199:[C12H17-H]+;161.0953:[C11H13O]+;173.1335:[C13H18-H]+;174.1391:[C13H18]+;175.1121:[C12H14O]+H+;175.1487:[C13H18]+H+;177.1282:[C12H17O]+;193.1595:[C13H20O]+H+;199.1477:[C15H21-2H]+;200.1528:[C15H21-H]+;201.1633:[C15H21]+;217.1594:[C15H20O]+H+ UHFFFAOYSA LKJQQYRLCYCQSR 512.5387008387482 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;105.0697_93.2;106.0406_27.3;107.0859_233.1;111.0827_32.6;117.0696_86.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;145.1008_36.6;147.1185_44.0;159.1169_999.0;160.1199_159.8;161.0953_32.6;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 37 63 722 722_CNP0121640 0.8525467675441467 0.6991562186205479 InChI=1S/C15H22O2/c1-10-5-4-6-11(9-16)14(17)7-13-12(10)8-15(13,2)3/h6,12-13,16H,1,4-5,7-9H2,2-3H3 696.0;1044.0;796.0;1156.0;1056.0;1044.0;1044.0;796.0;696.0;1244.0;1244.0;1144.0;796.0;696.0;1244.0;796.0;696.0;696.0;1244.0;1044.0;696.0;1044.0;1408.0;1244.0;1144.0;1044.0;1156.0;1056.0;1044.0;1044.0;796.0;696.0;1303.0;1203.0;1103.0;360.0 2 43.0179:[C]([C])=O;79.055:[C]([C][C]=[C])[C]=[C];81.0702:[C]1[C]C([C])([C])[C]1;91.0546:[C]([C][C]=[C][C])[C]=[C];92.0576:[C]([C][C]=[C][C])[C]=[C];93.0707:[C](=[C])[C]1[C][C]([C])[C]1;95.0492:[C][C][C]=[C]C([C])=O;95.0865:[C]1[C]C([C])([C])[C]1[C];97.1022:[C]1[C]C([C])([C])[C]1[C];105.0445:[C]([C][C]=[C][C]=O)[C]=[C];105.0697:C(=[C])([C])[C]1[C][C]([C])[C]1;106.0406:[C]([C][C]=[C][C]=O)[C]=[C];107.0859:[C](=[C])[C]1[C]C([C])([C])[C]1;111.0827:[C]([C][C]=[C][C][O])[C]=[C];119.0852:C(=[C])([C])[C]1[C][C]([C])[C]1[C];121.1013:C(=[C])([C])[C]1[C]C([C])([C])[C]1;123.1178:C(=[C])([C])[C]1[C]C([C])([C])[C]1;125.0952:[C]1[C]C([C])([C])[C]1[C][C]=O;133.1007:[C]([C])C(=[C])[C]1[C][C]([C])[C]1[C];135.08:[C](=[C])[C]1[C][C]([C])[C]1[C][C]=O;136.1213:C(=[C])([C])[C]1[C]C([C])([C])[C]1[C];137.0939:[C]([C][C]=[C][C][O])C(=[C])[C][C];147.1185:[C]([C][C])C(=[C])[C]1[C][C]([C])[C]1[C];159.1169:[C]([C][C]=[C])C(=[C])[C]1[C]C([C])([C])[C]1;160.1199:[C]([C][C]=[C])C(=[C])[C]1[C]C([C])([C])[C]1;161.0953:[C]1[C][C]=[C]C([C][C][C]([C])C1=[C])=O;173.1335:[C]([C][C]=[C][C])C(=[C])[C]1[C]C([C])([C])[C]1;174.1391:[C]([C][C]=[C][C])C(=[C])[C]1[C]C([C])([C])[C]1;175.1121:[C](=[C])[C]1[C]C([C])([C])[C]1[C]C([C]=[C])=O;175.1487:[C]([C][C]=[C])C(=[C])[C]1[C]C([C])([C])[C]1[C];177.1282:[C]([C])C(=[C])[C]1[C]C([C])([C])[C]1[C][C]=O;193.1595:[C]([C][C]=[C][C][O])C(=[C])[C]1[C]C([C])([C])[C]1;199.1477:[C]1[C][C]=C([C])[C][C][C]2[C]([C]C2([C])[C])C1=[C];200.1528:[C]1[C][C]=C([C])[C][C][C]2[C]([C]C2([C])[C])C1=[C];201.1633:[C]1[C][C]=C([C])[C][C][C]2[C]([C]C2([C])[C])C1=[C];217.1594:[C]1[C][C]=C([C])C([C][C]2[C]([C]C2([C])[C])C1=[C])=O 234.161979944 CNP0226731 C15H22O2 43.0179:[C2H2O]+H+;79.055:[C6H7]+;81.0702:[C6H10-H]+;91.0546:[C7H8-H]+;92.0576:[C7H8]+;93.0707:[C7H9]+;95.0492:[C6H6O]+H+;95.0865:[C7H12-H]+;97.1022:[C7H12]+H+;105.0445:[C7H7O-2H]+;105.0697:[C8H11-2H]+;106.0406:[C7H7O-H]+;107.0859:[C8H12-H]+;111.0827:[C7H10O]+H+;119.0852:[C9H13-2H]+;121.1013:[C9H14-H]+;123.1178:[C9H14]+H+;125.0952:[C8H12O]+H+;133.1007:[C10H15-2H]+;135.08:[C9H11O]+;136.1213:[C10H16]+;137.0939:[C9H13O]+;147.1185:[C11H16-H]+;159.1169:[C12H17-2H]+;160.1199:[C12H17-H]+;161.0953:[C11H13O]+;173.1335:[C13H18-H]+;174.1391:[C13H18]+;175.1121:[C12H14O]+H+;175.1487:[C13H19]+;177.1282:[C12H18O-H]+;193.1595:[C13H20O]+H+;199.1477:[C15H21-2H]+;200.1528:[C15H21-H]+;201.1633:[C15H21]+;217.1594:[C15H20O]+H+ UHFFFAOYSA GVUHIWDAWNDBKR 512.5199684581254 43.0179_37.3;79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0445_28.6;105.0697_93.2;106.0406_27.3;107.0859_233.1;111.0827_32.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;147.1185_44.0;159.1169_999.0;160.1199_159.8;161.0953_32.6;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 36 63 722 722_CNP0226731 0.8525619309737671 0.69903618055654 InChI=1S/C15H22O2/c1-9(2)12-8-13-11(5-6-15(13,4)17)10(3)7-14(12)16/h7,11,13,17H,5-6,8H2,1-4H3 796.0;696.0;1156.0;1044.0;1903.0;1256.0;1156.0;796.0;1056.0;1256.0;1244.0;1520.0;1144.0;1320.0;796.0;1156.0;1056.0;1256.0;960.0;1156.0;796.0;1156.0;696.0;1639.0;1539.0;1156.0;1639.0;1539.0;1439.0;796.0;1520.0;1420.0;796.0;1320.0;696.0;960.0;1203.0;1103.0;1103.0;360.0 2 43.0179:[C]([C])[O];59.0481:[C]([C])([C])[O];79.055:[C]1[C][C][C][C]1[C];81.0702:[C][C][C]C([C])=[C];91.0546:C([C])([C])=C([C])[C][C];92.0576:[C]1[C][C][C]([C])[C]1[C];93.0707:[C]1[C][C][C]([C])[C]1[C];95.0492:C([C])([C])=C([C])[C]=O;95.0865:[C]1[C][C][C]([C])[C]1[C];97.1022:[C]1[C][C][C]([C])[C]1[C];105.0445:[C]([C])=[C]C([C]=[C][C])=O;105.0697:[C]1[C][C]([C][C])[C][C]1[C];106.0406:[C]([C])=[C]C([C]=[C][C])=O;107.0859:[C]1[C][C]([C][C])[C][C]1[C];111.0827:[C]1[C][C][C]([C])C1([C])[O];119.0852:[C]1[C][C](C([C])=[C])[C][C]1[C];121.1013:[C]1[C][C](C([C])=[C])[C][C]1[C];123.1178:[C]1[C][C](C([C])=[C])[C][C]1[C];125.0952:[C]1[C][C]([C][C])[C]C1([C])[O];133.1007:[C]1[C][C](C([C])=[C])[C]([C])[C]1[C];135.08:C([C])([C])=C([C])C([C]=[C][C])=O;136.1213:[C]1[C][C](C([C])=[C])[C]([C])[C]1[C];137.0939:C([C])([C])=C([C])C([C]=[C][C])=O;144.0913:C([C])([C])=C1[C][C][C]C([C])=[C][C]1;145.1008:C([C])([C])=C1[C][C][C]C([C])=[C][C]1;147.1185:[C]1[C][C][C]([C][C]=C([C])[C])[C]1[C];158.107:C([C])([C])=C1[C][C][C]([C])C([C])=[C][C]1;159.1169:C([C])([C])=C1[C][C][C]([C])C([C])=[C][C]1;160.1199:C([C])([C])=C1[C][C][C]([C])C([C])=[C][C]1;161.0953:C([C])([C])=C1[C][C][C]C([C])=[C]C1=O;173.1335:[C]1[C][C]([C][C])[C]([C][C]=C([C])[C])[C]1[C];174.1391:[C]1[C][C]([C][C])[C]([C][C]=C([C])[C])[C]1[C];175.1121:C([C])([C])=C1[C][C][C]([C])C([C])=[C]C1=O;175.1487:[C]1[C][C]([C][C])[C]([C][C]=C([C])[C])[C]1[C];177.1282:C([C])([C])=C1[C][C][C]([C])C([C])=[C]C1=O;193.1595:[C]1[C][C]([C][C])[C]([C][C]=C([C])[C])C1([C])[O];199.1477:[C]1[C][C]2C([C])=[C][C]C([C][C]2[C]1[C])=C([C])[C];200.1528:[C]1[C][C]2C([C])=[C][C]C([C][C]2[C]1[C])=C([C])[C];201.1633:[C]1[C][C]2C([C])=[C][C]C([C][C]2[C]1[C])=C([C])[C];217.1594:[C]1[C][C]2C([C])=[C]C(C([C][C]2[C]1[C])=C([C])[C])=O 234.161979944 CNP0217516 C15H22O2 43.0179:[C2H4O-H]+;59.0481:[C3H6O]+H+;79.055:[C6H8-H]+;81.0702:[C6H9]+;91.0546:[C7H9-2H]+;92.0576:[C7H10-2H]+;93.0707:[C7H10-H]+;95.0492:[C6H8O-H]+;95.0865:[C7H10]+H+;97.1022:[C7H10+2H]+H+;105.0445:[C7H7O-2H]+;105.0697:[C8H11-2H]+;106.0406:[C7H7O-H]+;107.0859:[C8H11]+;111.0827:[C7H12O-H]+;119.0852:[C9H12-H]+;121.1013:[C9H12]+H+;123.1178:[C9H12+2H]+H+;125.0952:[C8H13O]+;133.1007:[C10H14-H]+;135.08:[C9H12O-H]+;136.1213:[C10H14+H]+H+;137.0939:[C9H12O]+H+;144.0913:[C11H14-2H]+;145.1008:[C11H14-H]+;147.1185:[C11H16-H]+;158.107:[C12H16-2H]+;159.1169:[C12H16-H]+;160.1199:[C12H16]+;161.0953:[C11H14O-H]+;173.1335:[C13H19-2H]+;174.1391:[C13H19-H]+;175.1121:[C12H16O-H]+;175.1487:[C13H19]+;177.1282:[C12H16O]+H+;193.1595:[C13H21O]+;199.1477:[C15H20-H]+;200.1528:[C15H20]+;201.1633:[C15H20]+H+;217.1594:[C15H20O]+H+ UHFFFAOYSA RHBOHEXDGUVIIY 512.431973953978 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0445_28.6;105.0697_93.2;106.0406_27.3;107.0859_233.1;111.0827_32.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;144.0913_39.3;145.1008_36.6;147.1185_44.0;158.107_39.3;159.1169_999.0;160.1199_159.8;161.0953_32.6;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 40 63 722 722_CNP0217516 0.8524214136679357 0.6981230906010204 InChI=1S/C15H22O2/c1-9(2)11-7-14(17)12-5-6-13(16)10(3)15(12,4)8-11/h5,10-11,13,16H,1,6-8H2,2-4H3 696.0;696.0;1492.0;796.0;1592.0;1492.0;796.0;1392.0;1492.0;1156.0;1508.0;1056.0;696.0;1156.0;1056.0;1044.0;696.0;1903.0;1703.0;1044.0;1492.0;796.0;1639.0;1539.0;1439.0;1639.0;1539.0;1439.0;796.0;1156.0;1056.0;708.0;1056.0;696.0;696.0;1303.0;1203.0;1103.0;360.0 2 43.0179:[C]([C])=O;59.0481:[C]([C])[C][O];79.055:[C]([C])[C]([C])[C]=[C];81.0702:C(=[C])([C])[C]([C])[C];92.0576:[C][C]=[C][C]([C])[C][C];93.0707:[C][C]=[C][C]([C])[C][C];95.0492:C(=[C])([C])[C][C][C]=O;95.0865:C(=[C])([C])[C][C][C][C];97.1022:C(=[C])([C])[C][C][C][C];105.0697:[C]1[C]=[C][C]([C])[C]([C])[C]1;106.0406:[C]1[C]C([C][C]([C])[C]1)=O;107.0859:[C]1[C]=[C][C]([C])[C]([C])[C]1;111.0827:C(=[C])([C])[C]([C][C]=O)[C];119.0852:[C]1[C]=[C]C([C])([C])[C]([C])[C]1;121.1013:[C]1[C]=[C]C([C])([C])[C]([C])[C]1;123.1178:C(=[C])([C])[C][C][C]([C])[C][C];125.0952:[C]1[C]=[C][C]([C])[C]([C])[C]1[O];131.0851:C(=[C])([C])[C]1[C][C][C][C]([C])[C]1;133.1007:C(=[C])([C])[C]1[C][C][C][C]([C])[C]1;135.08:[C][C]=C1C([C][C][C][C]1[C])=O;136.1213:C(=[C])([C])[C]([C])[C][C]([C])[C][C];137.0939:[C]1[C]=[C]C([C])([C])[C]([C])[C]1[O];144.0913:C(=[C])([C])[C]1[C][C]C(=[C])[C]([C])[C]1;145.1008:C(=[C])([C])[C]1[C][C]C(=[C])[C]([C])[C]1;147.1185:C(=[C])([C])[C]1[C][C]C(=[C])[C]([C])[C]1;158.107:[C][C]=C1[C][C][C]([C][C]1[C])C(=[C])[C];159.1169:[C][C]=C1[C][C][C]([C][C]1[C])C(=[C])[C];160.1199:[C][C]=C1[C][C][C]([C][C]1[C])C(=[C])[C];161.0953:C(=[C])([C])[C]1[C]C(C(=[C])[C]([C])[C]1)=O;173.1335:[C]1[C]=[C]C([C])([C][C]C(=[C])[C])[C]([C])[C]1;174.1391:[C]1[C]=[C]C([C])([C][C]C(=[C])[C])[C]([C])[C]1;175.1121:[C]1[C]=C2C([C][C][C]C2([C])[C]([C])[C]1)=O;175.1487:[C]1[C]=[C]C([C])([C][C]C(=[C])[C])[C]([C])[C]1;177.1282:[C][C]=C1C([C][C]([C][C]1[C])C(=[C])[C])=O;193.1595:[C]1[C]=[C]C([C])([C][C]C(=[C])[C])[C]([C])[C]1[O];199.1477:[C]1[C]=C2[C][C][C]([C]C2([C])[C]([C])[C]1)C(=[C])[C];200.1528:[C]1[C]=C2[C][C][C]([C]C2([C])[C]([C])[C]1)C(=[C])[C];201.1633:[C]1[C]=C2[C][C][C]([C]C2([C])[C]([C])[C]1)C(=[C])[C];217.1594:[C]1[C]=C2C([C][C]([C]C2([C])[C]([C])[C]1)C(=[C])[C])=O 234.161979944 CNP0159192 C15H22O2 43.0179:[C2H2O]+H+;59.0481:[C3H6O]+H+;79.055:[C6H8-H]+;81.0702:[C6H10-H]+;92.0576:[C7H10-2H]+;93.0707:[C7H10-H]+;95.0492:[C6H8O-H]+;95.0865:[C7H11]+;97.1022:[C7H11+H]+H+;105.0697:[C8H10-H]+;106.0406:[C7H8O-2H]+;107.0859:[C8H10]+H+;111.0827:[C7H10O]+H+;119.0852:[C9H12-H]+;121.1013:[C9H12]+H+;123.1178:[C9H15]+;125.0952:[C8H12O]+H+;131.0851:[C10H13-2H]+;133.1007:[C10H13]+;135.08:[C9H11O]+;136.1213:[C10H17-H]+;137.0939:[C9H14O-H]+;144.0913:[C11H14-2H]+;145.1008:[C11H14-H]+;147.1185:[C11H14]+H+;158.107:[C12H16-2H]+;159.1169:[C12H16-H]+;160.1199:[C12H16]+;161.0953:[C11H14O-H]+;173.1335:[C13H18-H]+;174.1391:[C13H18]+;175.1121:[C12H15O]+;175.1487:[C13H18]+H+;177.1282:[C12H16O]+H+;193.1595:[C13H20O]+H+;199.1477:[C15H21-2H]+;200.1528:[C15H21-H]+;201.1633:[C15H21]+;217.1594:[C15H20O]+H+ UHFFFAOYSA ADFOBJKOWRHSOK 511.76262878799247 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0697_93.2;106.0406_27.3;107.0859_233.1;111.0827_32.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;131.0851_93.2;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;144.0913_39.3;145.1008_36.6;147.1185_44.0;158.107_39.3;159.1169_999.0;160.1199_159.8;161.0953_32.6;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 39 63 722 722_CNP0159192 0.8519613063888944 0.6968744402456301 InChI=1S/C15H22O2/c1-10-5-4-6-11(9-16)7-12-13(8-14(10)17)15(12,2)3/h5,7,9,12-14,17H,4,6,8H2,1-3H3 796.0;1060.0;1156.0;796.0;1244.0;1144.0;1044.0;960.0;960.0;1060.0;1244.0;1244.0;1144.0;1044.0;796.0;1244.0;1044.0;1144.0;960.0;1156.0;796.0;1044.0;696.0;1520.0;1156.0;1244.0;1144.0;1056.0;1244.0;1144.0;1044.0;1044.0;960.0;896.0;1203.0;1103.0;1103.0;360.0 2 43.0179:[C]([C])[O];59.0481:[C]([C])[C][O];79.055:[C]([C])=C([C])[C][C];81.0702:[C]1([C])[C]C1([C])[C];91.0546:[C]([C][C][C]=[C])=[C][C];92.0576:[C]([C][C][C]=[C])=[C][C];93.0707:[C]([C][C][C]=[C])=[C][C];95.0492:[C][C][C]C(=[C])[C]=O;95.0865:[C]1([C])[C]([C])C1([C])[C];97.1022:[C]1([C])[C]([C])C1([C])[C];105.0445:[C]([C][C]C(=[C])[C]=O)=[C];105.0697:[C]([C])=[C][C]1[C]C1([C])[C];106.0406:[C]([C][C]C(=[C])[C]=O)=[C];107.0859:[C]([C])=[C][C]1[C]C1([C])[C];111.0827:[C]([C][C])=C([C])[C]([C])[O];119.0852:[C]([C])[C]=[C][C]1[C]C1([C])[C];121.1013:[C]([C])[C]=[C][C]1[C]C1([C])[C];123.1178:[C]([C])[C]=[C][C]1[C]C1([C])[C];125.0952:[C]1([C])[C]([C][C][O])C1([C])[C];133.1007:C([C])(=[C])[C][C][C]1[C]C1([C])[C];135.08:C([C])(=[C][C]1[C]C1([C])[C])[C]=O;136.1213:[C]([C])[C]=[C][C]1[C]([C])C1([C])[C];137.0939:C([C])(=[C][C]1[C]C1([C])[C])[C]=O;145.1008:C([C])(=[C])[C][C][C]1[C]([C])C1([C])[C];147.1185:[C]([C])=C([C])[C][C][C]1[C]C1([C])[C];159.1169:[C]([C][C][C]=[C][C]1[C]C1([C])[C])=[C][C];160.1199:[C]([C][C][C]=[C][C]1[C]C1([C])[C])=[C][C];161.0953:C([C])(=[C][C]1[C]([C][C])C1([C])[C])[C]=O;173.1335:[C]([C][C][C]=[C][C]1[C]([C])C1([C])[C])=[C][C];174.1391:[C]([C][C][C]=[C][C]1[C]([C])C1([C])[C])=[C][C];175.1121:[C]([C][C]C(=[C][C]1[C]C1([C])[C])[C]=O)=[C];175.1487:[C]([C][C][C]=[C][C]1[C]([C])C1([C])[C])=[C][C];177.1282:[C][C][C]C(=[C][C]1[C]([C])C1([C])[C])[C]=O;193.1595:[C]=1[C][C][C]=[C][C]2[C]([C][C]([C]1)[O])C2([C])[C];199.1477:[C]=1[C][C]C(=[C][C]2[C]([C][C]C1[C])C2([C])[C])[C];200.1528:[C]=1[C][C]C(=[C][C]2[C]([C][C]C1[C])C2([C])[C])[C];201.1633:[C]=1[C][C]C(=[C][C]2[C]([C][C]C1[C])C2([C])[C])[C];217.1594:[C]=1[C][C]C(=[C][C]2[C]([C][C]C1[C])C2([C])[C])[C]=O 234.161979944 CNP0303121 C15H22O2 43.0179:[C2H4O-H]+;59.0481:[C3H5O+H]+H+;79.055:[C6H8-H]+;81.0702:[C6H10-H]+;91.0546:[C7H9-2H]+;92.0576:[C7H9-H]+;93.0707:[C7H9]+;95.0492:[C6H7O]+;95.0865:[C7H11]+;97.1022:[C7H11+H]+H+;105.0445:[C7H7O-2H]+;105.0697:[C8H11-2H]+;106.0406:[C7H7O-H]+;107.0859:[C8H11]+;111.0827:[C7H12O-H]+;119.0852:[C9H13-2H]+;121.1013:[C9H13]+;123.1178:[C9H13+H]+H+;125.0952:[C8H13O]+;133.1007:[C10H14-H]+;135.08:[C9H12O-H]+;136.1213:[C10H15]+H+;137.0939:[C9H12O]+H+;145.1008:[C11H15-2H]+;147.1185:[C11H16-H]+;159.1169:[C12H17-2H]+;160.1199:[C12H17-H]+;161.0953:[C11H13O]+;173.1335:[C13H19-2H]+;174.1391:[C13H19-H]+;175.1121:[C12H15O]+;175.1487:[C13H19]+;177.1282:[C12H17O]+;193.1595:[C13H18O+2H]+H+;199.1477:[C15H20-H]+;200.1528:[C15H20]+;201.1633:[C15H20]+H+;217.1594:[C15H20O]+H+ UHFFFAOYSA HWYGETKWTYJBKT 510.8472993899038 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0445_28.6;105.0697_93.2;106.0406_27.3;107.0859_233.1;111.0827_32.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;145.1008_36.6;147.1185_44.0;159.1169_999.0;160.1199_159.8;161.0953_32.6;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 38 63 722 722_CNP0303121 0.8510575164611996 0.6958009377562514 InChI=1S/C15H22O2/c1-10-6-7-12-9-13(10)15(12,3)8-4-5-11(2)14(16)17/h5-6,12-13H,4,7-9H2,1-3H3,(H,16,17) 1555.0;1044.0;1044.0;1508.0;796.0;708.0;696.0;1144.0;796.0;696.0;796.0;348.0;448.0;1256.0;796.0;348.0;1160.0;960.0;1508.0;1408.0;1156.0;896.0;696.0;696.0;1156.0;696.0;1056.0;1803.0;1103.0;1103.0;1203.0;360.0 2 59.0481:[C]([C])[C][O];79.055:[C]1[C]=[C][C][C][C]1;81.0702:[C]1[C][C]C1([C])[C];92.0576:[C]([C])[C]1[C][C][C]1[C];93.0707:[C]1[C]=C([C])[C][C][C]1;95.0492:[C]([C][C])=C([C])[C]=O;95.0865:[C]1[C]=C([C])[C][C][C]1;97.1022:[C]([C])C1([C])[C][C][C]1;105.0697:[C]1[C]=[C][C]2[C][C]1[C]2[C];107.0859:[C]1[C]=[C][C]2[C][C]1[C]2[C];119.0852:[C]1[C]=[C][C]2[C][C]1C2([C])[C];121.1013:[C]1[C]=C([C])[C]2[C][C]1[C]2[C];123.1178:[C]1[C]=C([C])[C]2[C][C]1[C]2[C];125.0952:[C]([C][C][C][C])=C([C])[C]=O;133.1007:[C]1[C]=[C][C]2[C][C]1C2([C])[C][C];136.1213:[C]1[C]=C([C])[C]2[C][C]1C2([C])[C];145.1008:[C][C][C]C1([C])[C]2[C][C]=[C][C]1[C]2;147.1185:[C][C][C]C1([C])[C]2[C][C]=[C][C]1[C]2;159.1169:[C]([C][C]C1([C])[C][C][C]1[C][C])=[C][C];160.1199:[C]([C][C]C1([C])[C][C][C]1[C][C])=[C][C];161.0953:[C]([C][C]C1([C])[C][C][C]1)=C([C])[C]=O;171.1167:[C]([C][C]C1([C])[C]2[C][C]=[C][C]1[C]2)=[C][C];173.1335:[C]([C][C]C1([C])[C]2[C][C]=[C][C]1[C]2)=[C][C];174.1391:[C]([C][C]C1([C])[C]2[C][C]=[C][C]1[C]2)=[C][C];175.1121:[C]([C][C]C1([C])[C]([C])[C][C]1)=C([C])[C]=O;175.1487:[C]([C][C][C]1[C]2[C][C]=C([C])[C]1[C]2)=[C][C];177.1282:[C]([C][C]C1([C])[C]([C])[C][C]1)=C([C])[C]=O;193.1595:[C]([C][C]C1([C])[C][C][C]1[C][C])=C([C])[C][O];199.1477:[C]([C][C]C1([C])[C]2[C][C]=C([C])[C]1[C]2)=C([C])[C];200.1528:[C]([C][C]C1([C])[C]2[C][C]=C([C])[C]1[C]2)=C([C])[C];201.1633:[C]([C][C]C1([C])[C]2[C][C]=C([C])[C]1[C]2)=C([C])[C];217.1594:[C]([C][C]C1([C])[C]2[C][C]=C([C])[C]1[C]2)=C([C])[C]=O 234.161979944 CNP0320575 C15H22O2 59.0481:[C3H4O+2H]+H+;79.055:[C6H7]+;81.0702:[C6H9]+;92.0576:[C7H10-2H]+;93.0707:[C7H10-H]+;95.0492:[C6H7O]+;95.0865:[C7H10]+H+;97.1022:[C7H11+H]+H+;105.0697:[C8H10-H]+;107.0859:[C8H10]+H+;119.0852:[C9H12-H]+;121.1013:[C9H13]+;123.1178:[C9H13+H]+H+;125.0952:[C8H10O+2H]+H+;133.1007:[C10H14-H]+;136.1213:[C10H15]+H+;145.1008:[C11H15-2H]+;147.1185:[C11H15]+;159.1169:[C12H17-2H]+;160.1199:[C12H17-H]+;161.0953:[C11H14O-H]+;171.1167:[C13H17-2H]+;173.1335:[C13H17]+;174.1391:[C13H17]+H+;175.1121:[C12H16O-H]+;175.1487:[C13H18]+H+;177.1282:[C12H16O]+H+;193.1595:[C13H19O+H]+H+;199.1477:[C15H19]+;200.1528:[C15H19]+H+;201.1633:[C15H19+H]+H+;217.1594:[C15H20O]+H+ UHFFFAOYSA CTORLPNPQPAKGI 510.0603630123921 59.0481_32.0;79.055_58.6;81.0702_35.3;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0697_93.2;107.0859_233.1;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;133.1007_126.5;136.1213_32.0;145.1008_36.6;147.1185_44.0;159.1169_999.0;160.1199_159.8;161.0953_32.6;171.1167_42.0;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 32 63 722 722_CNP0320575 0.8502999186336859 0.6954803189339246 InChI=1S/C15H22O2/c1-11(2)15-4-3-12(9-16)7-14(15)8-13-5-6-17-10-13/h5-7,10-12,15-16H,3-4,8-9H2,1-2H3 796.0;696.0;1244.0;1044.0;2182.0;2282.0;1244.0;1060.0;1044.0;1044.0;796.0;2384.0;696.0;1244.0;696.0;2120.0;796.0;696.0;696.0;2646.0;908.0;1144.0;696.0;796.0;2382.0;2251.0;908.0;1772.0;1672.0;1572.0;696.0;1903.0;1684.0;1584.0;796.0;1584.0;696.0;1224.0;2046.0;1946.0;1846.0;360.0 2 43.0179:[C][C][O];59.0481:[C]([C])[C][O];79.055:[C]([C])([C])[C][C]=[C];81.0702:[C]([C])([C])[C][C]=[C];91.0546:[c][c]c([C][C]=[C])[c];92.0576:[c][c]c([C][C]=[C])[c];93.0707:[C]([C])([C])[C]([C])[C]=[C];95.0492:[c]1[c]c([C][C])[c]o1;95.0865:[C]([C])([C])[C]([C])[C]=[C];97.1022:[C]([C][C])[C][C]([C])[C];105.0445:[c]1[c]c([C][C]=[C])[c]o1;105.0697:[C]([C])([C])[C][C][C][c][c];106.0406:[c]1[c]c([C][C]=[C])[c]o1;107.0859:[C]([C])([C])[C]([C])C(=[C])[C];111.0827:[C]1[C][C]([C]=[C][C]1)[C][O];119.0852:[C]([C])([C])[C]([C])C(=[C])[C][c];121.1013:[C]1[C][C][C]=[C][C]1[C]([C])[C];123.1178:[C]1[C][C][C]=[C][C]1[C]([C])[C];125.0952:[C]1[C][C]([C]=C([C])[C]1)[C][O];131.0851:[c][c]c([C][C][C][C]([C])[C])[c];133.1007:[C]1[C][C]([C]=[C][C]1[C]([C])[C])[C];135.08:[c]1[c]c([C]C(=[C])[C][C])[c]o1;136.1213:[C]1[C][C][C]=C([C])[C]1[C]([C])[C];137.0939:[C]1[C][C]([C]=[C][C]1[C][C])[C][O];144.0913:[c][c]c([C]C(=[C])[C][C]([C])[C])[c];145.1008:[c][c][c][C]C(=[C])[C]([C])[C]([C])[C];147.1185:[C]1[C][C]([C]=C([C])[C]1[C]([C])[C])[C];158.107:[C]1[C][C][C]=C([C][c][c])[C]1[C]([C])[C];159.1169:[C]1[C][C][C]=C([C][c][c])[C]1[C]([C])[C];160.1199:[C]1[C][C][C]=C([C][c][c])[C]1[C]([C])[C];161.0953:[C]1[C][C][C]=C([C]c2[c][c]o[c]2)[C]1;171.1167:[C]1[C][C][C]=C([C]c([c])[c])[C]1[C]([C])[C];173.1335:[C]1[C][C]([C]=C([C][c][c])[C]1[C]([C])[C])[C];174.1391:[C]1[C][C]([C]=C([C][c][c])[C]1[C]([C])[C])[C];175.1121:[c]1[c]c([C]C(=[C])[C]([C])[C]([C])[C])[c]o1;175.1487:[C]1[C][C]([C]=C([C][c][c])[C]1[C]([C])[C])[C];177.1282:[c]1[c]c([C]C(=[C])[C]([C])[C]([C])[C])[c]o1;193.1595:[C]1[C][C]([C]=C([C][c][c])[C]1[C]([C])[C])[C][O];199.1477:[C]1[C][C]([C]=C([C]c([c][c])[c])[C]1[C]([C])[C])[C];200.1528:[C]1[C][C]([C]=C([C]c([c][c])[c])[C]1[C]([C])[C])[C];201.1633:[C]1[C][C]([C]=C([C]c([c][c])[c])[C]1[C]([C])[C])[C];217.1594:[C]1[C][C]([C]=C([C]c2[c][c]o[c]2)[C]1[C]([C])[C])[C] 234.161979944 CNP0357825 C15H22O2 43.0179:[C2H4O-H]+;59.0481:[C3H6O]+H+;79.055:[C6H9-2H]+;81.0702:[C6H9]+;91.0546:[C7H6]+H+;92.0576:[C7H6+H]+H+;93.0707:[C7H11-2H]+;95.0492:[C6H5O+H]+H+;95.0865:[C7H11]+;97.1022:[C7H12]+H+;105.0445:[C7H6O-H]+;105.0697:[C8H11-2H]+;106.0406:[C7H6O]+;107.0859:[C8H13-2H]+;111.0827:[C7H10O]+H+;119.0852:[C9H13-2H]+;121.1013:[C9H14-H]+;123.1178:[C9H14]+H+;125.0952:[C8H12O]+H+;131.0851:[C10H13-2H]+;133.1007:[C10H15-2H]+;135.08:[C9H9O+H]+H+;136.1213:[C10H16]+;137.0939:[C9H14O-H]+;144.0913:[C11H14-2H]+;145.1008:[C11H15-2H]+;147.1185:[C11H17-2H]+;158.107:[C12H16-2H]+;159.1169:[C12H16-H]+;160.1199:[C12H16]+;161.0953:[C11H12O]+H+;171.1167:[C13H17-2H]+;173.1335:[C13H18-H]+;174.1391:[C13H18]+;175.1121:[C12H16O-H]+;175.1487:[C13H18]+H+;177.1282:[C12H16O]+H+;193.1595:[C13H20O]+H+;199.1477:[C15H21-2H]+;200.1528:[C15H21-H]+;201.1633:[C15H21]+;217.1594:[C15H20O]+H+ UHFFFAOYSA AAPJMRBUVBWSLD 509.8253317785568 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0445_28.6;105.0697_93.2;106.0406_27.3;107.0859_233.1;111.0827_32.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;131.0851_93.2;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;144.0913_39.3;145.1008_36.6;147.1185_44.0;158.107_39.3;159.1169_999.0;160.1199_159.8;161.0953_32.6;171.1167_42.0;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 42 63 722 722_CNP0357825 0.8597283246465063 0.6945507502982204 InChI=1S/C15H22O2/c1-10-5-4-6-12-7-15(17-3)14(8-13(10)12)11(2)9-16/h7-8,10-11,16H,4-6,9H2,1-3H3 796.0;348.0;1572.0;1672.0;1672.0;1572.0;1324.0;1584.0;1224.0;1672.0;1772.0;1044.0;1572.0;1044.0;1224.0;1672.0;1684.0;1324.0;1224.0;1784.0;1784.0;1584.0;1572.0;1144.0;1672.0;908.0;808.0;708.0;708.0;808.0;1572.0;1772.0;1672.0;1572.0;696.0;708.0;908.0;1584.0;348.0;1684.0;448.0;1324.0;360.0 2 43.0179:[C][C][O];59.0481:[C]([C])[C][O];79.055:[C]1[C][C][c][c][C]1;81.0702:[C]1[C][C][c][c][C]1;91.0546:[C]1[C][C][c]c([c])[C]1;92.0576:[C]1[C][C][c]c([c])[C]1;93.0707:[C]1[C][C][c][c][C]1[C];95.0492:[C]([C])([C][O])[c][c][c];95.0865:[C]1[C][C][c][c][C]1[C];97.1022:[C]([C][C])[C]([C])[c][c];103.0562:[C]1[C][C]c([c])c([c])[C]1;105.0445:[c]1[c]c([c][c][c]1)O[C];105.0697:[C]1[C][C]c([c])c([c])[C]1;106.0406:[c]1[c]c([c][c][c]1)O[C];107.0859:[C]1[C][C][c]c([c])[C]1[C];111.0827:[C]([C])c([c])c([c])O[C];117.0696:[C]1[C][C]c([c][c])[c][C]1[C];119.0852:[C]1[C][C]c([c])c([c])[C]1[C];121.1013:[C]1[C][C]c([c])c([c])[C]1[C];125.0952:[C]([C])([C])c([c])c([c])O[C];129.0699:[C]1[C][C]c([c][c])c([c])[C]1[C];131.0851:[C]1[C][C]c([c][c])c([c])[C]1[C];133.1007:[C]1[C][C]c([c])c([c][c])[C]1[C];135.08:[C]([C])c1[c][c][c][c]c1O[C];137.0939:[C]1[C][C]c([c][c]O[C])[c][C]1;141.0694:[C]1[C][C]c2[c][c][c][c]c2[C]1[C];142.0756:[C]1[C][C]c2[c][c][c][c]c2[C]1[C];143.0852:[C]1[C][C]c2[c][c][c][c]c2[C]1[C];144.0913:[C]1[C][C]c2[c][c][c][c]c2[C]1[C];145.1008:[C]1[C][C]c2[c][c][c][c]c2[C]1[C];147.1185:[C]1[C][C][c]c([c][c][C][C])[C]1[C];158.107:[C]1[C][C]c([c])c([c][c][C][C])[C]1[C];159.1169:[C]1[C][C]c([c])c([c][c][C][C])[C]1[C];160.1199:[C]1[C][C]c([c])c([c][c][C][C])[C]1[C];161.0953:[C]1[C][C]c2[c]c([c][c]c2[C]1)O[C];171.1167:[C]1[C][C]c2[c][c]c([c]c2[C]1[C])[C][C];173.1335:[C]1[C][C]c2[c][c]c([c]c2[C]1[C])[C][C];174.1391:[C]1[C][C]c([c])c([c][c][C]([C])[C])[C]1[C];175.1121:[C]1[C][C]c2[c]c([c][c]c2[C]1[C])O[C];175.1487:[C]1[C][C]c([c])c([c][c][C]([C])[C])[C]1[C];177.1282:[C]1[C][C]c2[c]c([c][c]c2[C]1[C])O[C];193.1595:[C]1[C][C]c([c])c([c][c][C]([C])[C][O])[C]1[C];217.1594:[C]1[C][C]c2[c]c(c([c]c2[C]1[C])[C]([C])[C])O[C] 234.161979944 CNP0329694 C15H22O2 43.0179:[C2H4O-H]+;59.0481:[C3H7O]+;79.055:[C6H7]+;81.0702:[C6H7+H]+H+;91.0546:[C7H8-H]+;92.0576:[C7H8]+;93.0707:[C7H10-H]+;95.0492:[C6H7O]+;95.0865:[C7H10]+H+;97.1022:[C7H11+H]+H+;103.0562:[C8H9-2H]+;105.0445:[C7H5O]+;105.0697:[C8H9]+;106.0406:[C7H5O]+H+;107.0859:[C8H11]+;111.0827:[C7H9O+H]+H+;117.0696:[C9H10-H]+;119.0852:[C9H12-H]+;121.1013:[C9H12]+H+;125.0952:[C8H10O+2H]+H+;129.0699:[C10H11-2H]+;131.0851:[C10H11]+;133.1007:[C10H12]+H+;135.08:[C9H9O+H]+H+;137.0939:[C9H11O+H]+H+;141.0694:[C11H11-2H]+;142.0756:[C11H11-H]+;143.0852:[C11H11]+;144.0913:[C11H11]+H+;145.1008:[C11H11+H]+H+;147.1185:[C11H15]+;158.107:[C12H16-2H]+;159.1169:[C12H16-H]+;160.1199:[C12H16]+;161.0953:[C11H12O]+H+;171.1167:[C13H14]+H+;173.1335:[C13H14+2H]+H+;174.1391:[C13H17]+H+;175.1121:[C12H15O]+;175.1487:[C13H17+H]+H+;177.1282:[C12H15O+H]+H+;193.1595:[C13H19O+H]+H+;217.1594:[C15H20O]+H+ UHFFFAOYSA WXZZUVOODPQACK 509.14390683351263 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;103.0562_34.6;105.0445_28.6;105.0697_93.2;106.0406_27.3;107.0859_233.1;111.0827_32.6;117.0696_86.6;119.0852_193.1;121.1013_46.0;125.0952_73.3;129.0699_133.2;131.0851_93.2;133.1007_126.5;135.08_34.6;137.0939_28.6;141.0694_53.9;142.0756_47.3;143.0852_38.0;144.0913_39.3;145.1008_36.6;147.1185_44.0;158.107_39.3;159.1169_999.0;160.1199_159.8;161.0953_32.6;171.1167_42.0;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;217.1594_50.0 43 63 722 722_CNP0329694 0.8584179529489703 0.6936605807162652 InChI=1S/C15H22O2/c1-10-5-4-6-11(9-16)8-12-14(13(17)7-10)15(12,2)3/h5,8-9,12-14,17H,4,6-7H2,1-3H3 796.0;1492.0;1056.0;796.0;1244.0;1144.0;1044.0;960.0;1056.0;1256.0;1244.0;1244.0;1144.0;1044.0;796.0;1244.0;1044.0;1144.0;960.0;1156.0;796.0;1156.0;696.0;1520.0;1156.0;1244.0;1144.0;1156.0;1244.0;1144.0;1044.0;1044.0;1044.0;896.0;1203.0;1103.0;1103.0;360.0 2 43.0179:[C]([C])[O];59.0481:[C]([C])([C])[O];79.055:[C]([C])=C([C])[C][C];81.0702:[C]([C][C])=C([C])[C];91.0546:[C]([C][C][C]=[C])=[C][C];92.0576:[C]([C][C][C]=[C])=[C][C];93.0707:[C]([C][C][C]=[C])=[C][C];95.0492:[C][C][C]C(=[C])[C]=O;95.0865:[C]([C])[C]1[C]C1([C])[C];97.1022:[C]([C])[C]1[C]C1([C])[C];105.0445:[C]([C][C]C(=[C])[C]=O)=[C];105.0697:[C]([C][C][C]=[C])=C([C])[C];106.0406:[C]([C][C]C(=[C])[C]=O)=[C];107.0859:[C]([C][C][C]=[C])=C([C])[C];111.0827:[C]([C])([C]1[C]C1([C])[C])[O];119.0852:[C]([C])[C]=[C][C]1[C]C1([C])[C];121.1013:[C]([C])[C]=[C][C]1[C]C1([C])[C];123.1178:[C]([C])[C]=[C][C]1[C]C1([C])[C];125.0952:[C]1([C])[C]([C]([C])[O])C1([C])[C];133.1007:C([C])(=[C])[C][C][C]1[C]C1([C])[C];135.08:C([C])(=[C][C]1[C]C1([C])[C])[C]=O;136.1213:C([C])(=[C])[C][C][C]1[C]C1([C])[C];137.0939:C([C])(=[C][C]1[C]C1([C])[C])[C]=O;145.1008:C([C])(=[C])[C][C][C]1[C]([C])C1([C])[C];147.1185:[C]([C])=C([C])[C][C][C]1[C]C1([C])[C];159.1169:[C]([C][C][C]=[C][C]1[C]C1([C])[C])=[C][C];160.1199:[C]([C][C][C]=[C][C]1[C]C1([C])[C])=[C][C];161.0953:[C]([C])C(=[C][C]1[C]([C])C1([C])[C])[C]=O;173.1335:[C]([C][C][C]=[C][C]1[C]C1([C])[C])=C([C])[C];174.1391:[C]([C][C][C]=[C][C]1[C]C1([C])[C])=C([C])[C];175.1121:[C]([C][C]C(=[C][C]1[C]C1([C])[C])[C]=O)=[C];175.1487:[C]([C][C][C]=[C][C]1[C]C1([C])[C])=C([C])[C];177.1282:C([C])(=[C])[C][C]([C]1[C]([C]=[C])C1([C])[C])[O];193.1595:[C]=1[C][C][C]=[C][C]2[C]([C]([C][C]1)[O])C2([C])[C];199.1477:[C]=1[C][C]C(=[C][C]2[C]([C][C]C1[C])C2([C])[C])[C];200.1528:[C]=1[C][C]C(=[C][C]2[C]([C][C]C1[C])C2([C])[C])[C];201.1633:[C]=1[C][C]C(=[C][C]2[C]([C][C]C1[C])C2([C])[C])[C];217.1594:[C]=1[C][C]C(=[C][C]2[C]([C][C]C1[C])C2([C])[C])[C]=O 234.161979944 CNP0393724 C15H22O2 43.0179:[C2H4O-H]+;59.0481:[C3H5O+H]+H+;79.055:[C6H7]+;81.0702:[C6H10-H]+;91.0546:[C7H9-2H]+;92.0576:[C7H9-H]+;93.0707:[C7H9]+;95.0492:[C6H7O]+;95.0865:[C7H10]+H+;97.1022:[C7H10+2H]+H+;105.0445:[C7H7O-2H]+;105.0697:[C8H11-2H]+;106.0406:[C7H7O-H]+;107.0859:[C8H11]+;111.0827:[C7H12O-H]+;119.0852:[C9H13-2H]+;121.1013:[C9H13]+;123.1178:[C9H13+H]+H+;125.0952:[C8H13O]+;133.1007:[C10H14-H]+;135.08:[C9H12O-H]+;136.1213:[C10H14+H]+H+;137.0939:[C9H12O]+H+;145.1008:[C11H15-2H]+;147.1185:[C11H16-H]+;159.1169:[C12H17-2H]+;160.1199:[C12H17-H]+;161.0953:[C11H14O-H]+;173.1335:[C13H19-2H]+;174.1391:[C13H19-H]+;175.1121:[C12H15O]+;175.1487:[C13H19]+;177.1282:[C12H17O]+;193.1595:[C13H18O+2H]+H+;199.1477:[C15H20-H]+;200.1528:[C15H20]+;201.1633:[C15H20]+H+;217.1594:[C15H20O]+H+ UHFFFAOYSA PLUFCJQVHZZPNY 508.49136356218736 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0445_28.6;105.0697_93.2;106.0406_27.3;107.0859_233.1;111.0827_32.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;145.1008_36.6;147.1185_44.0;159.1169_999.0;160.1199_159.8;161.0953_32.6;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 38 63 722 722_CNP0393724 0.8494910837221205 0.6929932492531538 InChI=1S/C15H22O2/c1-12-5-4-6-13(11-16)7-9-15(2,3)10-8-14(12)17/h5,7-8,10,16H,4,6,9,11H2,1-3H3 960.0;1060.0;1144.0;796.0;1144.0;1044.0;1044.0;696.0;960.0;1060.0;1244.0;1144.0;1144.0;1044.0;696.0;1144.0;1044.0;1056.0;696.0;1144.0;796.0;1144.0;696.0;1508.0;1156.0;1508.0;1256.0;1044.0;1244.0;1144.0;1044.0;1044.0;796.0;960.0;1303.0;1203.0;1103.0;360.0 2 43.0179:[C][C][O];59.0481:[C]([C])[C][O];79.055:[C]([C]=[C])[C]([C])[C];81.0702:[C](=[C])C([C])([C])[C];91.0546:[C]([C][C][C]=[C])=[C][C];92.0576:[C]([C][C][C]=[C])=[C][C];93.0707:[C]([C][C][C]=[C])=[C][C];95.0492:[C]=[C]C(C([C])=[C])=O;95.0865:[C]([C])C([C])([C])[C]=[C];97.1022:[C]([C])C([C])([C])[C]=[C];105.0445:[C]([C][C])=[C]C([C]=[C])=O;105.0697:[C]([C]=[C])C([C])([C])[C]=[C];106.0406:[C]([C][C])=[C]C([C]=[C])=O;107.0859:[C]([C][C][C]=[C][C])=[C][C];111.0827:[C](=[C][C]=O)C([C])([C])[C];119.0852:[C]([C]=[C][C])C([C])([C])[C]=[C];121.1013:[C]([C]=[C][C])C([C])([C])[C]=[C];123.1178:[C]([C])C(=[C][C][C]([C])[C])[C];125.0952:[C]([C][C]C(=[C])[C][O])=[C][C];133.1007:[C]([C])[C]=[C][C]C([C])([C])[C]=[C];135.08:[C](=[C]C(C([C])=[C])=O)[C]([C])[C];136.1213:[C]([C])[C]=[C][C]C([C])([C])[C]=[C];137.0939:[C](=[C]C(C([C])=[C])=O)[C]([C])[C];145.1008:[C][C][C][C]=[C][C]C([C])([C])[C]=[C];147.1185:[C]([C])C(=[C][C]C([C])([C])[C]=[C])[C];159.1169:[C]([C][C][C]=[C][C]C([C])([C])[C])=[C][C];160.1199:[C]([C][C]C(=[C][C][C]([C])[C])[C])=[C][C];161.0953:[C]([C][C][C]=[C][C])=C([C])C([C]=[C])=O;173.1335:[C]([C][C][C]=[C][C]C([C])([C])[C]=[C])=[C][C];174.1391:[C]([C][C][C]=[C][C]C([C])([C])[C]=[C])=[C][C];175.1121:[C]([C]=[C])C([C])([C])[C]=[C]C(C([C])=[C])=O;175.1487:[C]([C][C][C]=[C][C]C([C])([C])[C]=[C])=[C][C];177.1282:[C]([C][C])=C([C])C([C]=[C]C([C])([C])[C])=O;193.1595:[C]([C][C]C(=[C][C]C([C])([C])[C])[C][O])=[C][C];199.1477:[C]=1[C][C]C(=[C][C]C([C])([C])[C]=[C][C]C1[C])[C];200.1528:[C]=1[C][C]C(=[C][C]C([C])([C])[C]=[C][C]C1[C])[C];201.1633:[C]=1[C][C]C(=[C][C]C([C])([C])[C]=[C][C]C1[C])[C];217.1594:[C]=1[C][C]C(=[C][C]C([C])([C])[C]=[C]C(C1[C])=O)[C] 234.161979944 CNP0110293 C15H22O2 43.0179:[C2H3O]+;59.0481:[C3H5O+H]+H+;79.055:[C6H8-H]+;81.0702:[C6H10-H]+;91.0546:[C7H8-H]+;92.0576:[C7H8]+;93.0707:[C7H8]+H+;95.0492:[C6H6O]+H+;95.0865:[C7H11]+;97.1022:[C7H11+H]+H+;105.0445:[C7H7O-2H]+;105.0697:[C8H10-H]+;106.0406:[C7H7O-H]+;107.0859:[C8H11]+;111.0827:[C7H10O]+H+;119.0852:[C9H12-H]+;121.1013:[C9H12]+H+;123.1178:[C9H14]+H+;125.0952:[C8H12O]+H+;133.1007:[C10H14-H]+;135.08:[C9H12O-H]+;136.1213:[C10H14+H]+H+;137.0939:[C9H12O]+H+;145.1008:[C11H15-2H]+;147.1185:[C11H16-H]+;159.1169:[C12H17-2H]+;160.1199:[C12H18-2H]+;161.0953:[C11H13O]+;173.1335:[C13H19-2H]+;174.1391:[C13H19-H]+;175.1121:[C12H14O]+H+;175.1487:[C13H19]+;177.1282:[C12H18O-H]+;193.1595:[C13H21O]+;199.1477:[C15H21-2H]+;200.1528:[C15H21-H]+;201.1633:[C15H21]+;217.1594:[C15H20O]+H+ UHFFFAOYSA IZKAIJSKFKIFNZ 508.0021728901801 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0445_28.6;105.0697_93.2;106.0406_27.3;107.0859_233.1;111.0827_32.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;145.1008_36.6;147.1185_44.0;159.1169_999.0;160.1199_159.8;161.0953_32.6;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 38 63 722 722_CNP0110293 0.8493117171091131 0.6926699485700227 InChI=1S/C15H22O2/c1-8-5-10(16)6-9-7-11(17)12-13(14(12,2)3)15(8,9)4/h7-8,10,12-13,16H,5-6H2,1-4H3 796.0;696.0;1492.0;1392.0;1903.0;1592.0;1492.0;796.0;1392.0;1592.0;1520.0;1592.0;1320.0;1060.0;1156.0;1056.0;1256.0;960.0;1539.0;1439.0;1144.0;1492.0;796.0;1639.0;1539.0;1439.0;1639.0;1539.0;1439.0;796.0;1520.0;1420.0;796.0;1320.0;696.0;960.0;1303.0;1203.0;1103.0;360.0 2 43.0179:[C]([C])[O];59.0481:[C]([C])([C])[O];79.055:[C]([C])[C]([C])[C]=[C];81.0702:[C]([C])[C]([C])[C]=[C];91.0546:[C]([C])[C]1[C]C1([C])[C];92.0576:[C]([C])[C]([C])C([C])=[C];93.0707:[C]([C])[C]([C])C([C])=[C];95.0492:[C]1([C]=O)[C]C1([C])[C];95.0865:[C]([C])[C]([C])C([C])=[C];97.1022:[C]([C])[C]([C])C([C])=[C];105.0697:[C]1([C])[C][C][C][C][C]1[C];106.0406:[C]([C])[C]([C])[C]=[C][C]=O;107.0859:[C]1([C])[C][C][C][C][C]1[C];111.0827:C([C])([C]1[C]C1([C])[C])=O;119.0852:[C]1([C])[C][C][C]C(=[C])[C]1[C];121.1013:[C]1([C])[C][C][C]C(=[C])[C]1[C];123.1178:[C]1([C])[C][C][C]C(=[C])[C]1[C];125.0952:[C]1([C])[C][C]([C][C][C]1[C])[O];131.0851:[C]1=[C][C][C]2[C](C2([C])[C])[C]1[C];133.1007:[C]1=[C][C][C]2[C](C2([C])[C])[C]1[C];135.08:[C]1=[C]C([C]2[C]([C]2[C])[C]1[C])=O;136.1213:[C]([C])([C])[C]([C])[C]1[C]C1([C])[C];137.0939:[C]1([C])[C][C]([C]C(=[C])[C]1[C])[O];144.0913:C1([C])=[C][C][C]2[C](C2([C])[C])[C]1[C];145.1008:C1([C])=[C][C][C]2[C](C2([C])[C])[C]1[C];147.1185:C1([C])=[C][C][C]2[C](C2([C])[C])[C]1[C];158.107:[C]([C])C1([C])[C]=[C][C][C]2[C]1C2([C])[C];159.1169:[C]([C])C1([C])[C]=[C][C][C]2[C]1C2([C])[C];160.1199:[C]([C])C1([C])[C]=[C][C][C]2[C]1C2([C])[C];161.0953:C1([C])=[C]C([C]2[C](C2([C])[C])[C]1[C])=O;173.1335:[C]1([C])[C][C][C][C]C1([C])[C]2[C]C2([C])[C];174.1391:[C]1([C])[C][C][C][C]C1([C])[C]2[C]C2([C])[C];175.1121:[C]([C])C1([C])[C]=[C]C([C]2[C]1C2([C])[C])=O;175.1487:[C]1([C])[C][C][C][C]C1([C])[C]2[C]C2([C])[C];177.1282:[C]([C])C1([C])[C]=[C]C([C]2[C]1C2([C])[C])=O;193.1595:[C]1([C])[C][C]([C][C]C1([C])[C]2[C]C2([C])[C])[O];199.1477:[C]1([C])[C][C][C]C2=[C][C][C]3[C](C3([C])[C])C12[C];200.1528:[C]1([C])[C][C][C]C2=[C][C][C]3[C](C3([C])[C])C12[C];201.1633:[C]1([C])[C][C][C]C2=[C][C][C]3[C](C3([C])[C])C12[C];217.1594:[C]1([C])[C][C][C]C2=[C]C([C]3[C](C3([C])[C])C12[C])=O 234.161979944 CNP0223937 C15H22O2 43.0179:[C2H4O-H]+;59.0481:[C3H6O]+H+;79.055:[C6H8-H]+;81.0702:[C6H8]+H+;91.0546:[C7H9-2H]+;92.0576:[C7H10-2H]+;93.0707:[C7H10-H]+;95.0492:[C6H8O-H]+;95.0865:[C7H10]+H+;97.1022:[C7H10+2H]+H+;105.0697:[C8H11-2H]+;106.0406:[C7H8O-2H]+;107.0859:[C8H11]+;111.0827:[C7H9O+H]+H+;119.0852:[C9H12-H]+;121.1013:[C9H12]+H+;123.1178:[C9H12+2H]+H+;125.0952:[C8H13O]+;131.0851:[C10H12-H]+;133.1007:[C10H12]+H+;135.08:[C9H9O+H]+H+;136.1213:[C10H17-H]+;137.0939:[C9H14O-H]+;144.0913:[C11H14-2H]+;145.1008:[C11H14-H]+;147.1185:[C11H14]+H+;158.107:[C12H16-2H]+;159.1169:[C12H16-H]+;160.1199:[C12H16]+;161.0953:[C11H14O-H]+;173.1335:[C13H19-2H]+;174.1391:[C13H19-H]+;175.1121:[C12H16O-H]+;175.1487:[C13H19]+;177.1282:[C12H16O]+H+;193.1595:[C13H21O]+;199.1477:[C15H21-2H]+;200.1528:[C15H21-H]+;201.1633:[C15H21]+;217.1594:[C15H20O]+H+ UHFFFAOYSA WAFDXUBRXWCKKL 507.7651757048477 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0697_93.2;106.0406_27.3;107.0859_233.1;111.0827_32.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;131.0851_93.2;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;144.0913_39.3;145.1008_36.6;147.1185_44.0;158.107_39.3;159.1169_999.0;160.1199_159.8;161.0953_32.6;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 40 63 722 722_CNP0223937 0.8492910092218414 0.6914134663356644 InChI=1S/C15H22O2/c1-10-6-13(17)8-15(3)5-4-12(7-14(10)15)11(2)9-16/h6,12,14,16H,2,4-5,7-9H2,1,3H3 696.0;448.0;1156.0;1044.0;1256.0;1156.0;1392.0;1044.0;1144.0;1244.0;1539.0;1144.0;1244.0;796.0;1244.0;1044.0;1144.0;1308.0;1156.0;796.0;1044.0;696.0;1508.0;1156.0;1244.0;1144.0;796.0;1156.0;1056.0;1044.0;1044.0;348.0;696.0;1303.0;1203.0;1103.0;360.0 2 43.0179:[C]([C])=O;59.0481:[C](=[C])[C][O];79.055:C(=[C])([C])[C]([C])[C];81.0702:[C][C][C]([C])[C]=[C];92.0576:[C][C][C]([C])C(=[C])[C];93.0707:[C][C][C]([C])C(=[C])[C];95.0492:C([C])(=[C][C]=O)[C][C];95.0865:[C]1[C][C][C][C][C]1[C];97.1022:[C]1[C][C][C][C][C]1[C];105.0445:[C]1=[C]C([C][C]([C])[C]1)=O;105.0697:C1([C])=[C][C][C][C]([C])[C]1;106.0406:[C]1=[C]C([C][C]([C])[C]1)=O;107.0859:[C]1[C][C][C][C]C1([C])[C];111.0827:[C][C][C]([C])C(=[C])[C][O];119.0852:[C]1[C][C]([C][C][C]1[C])[C]=[C];121.1013:[C]1[C][C]([C][C][C]1[C])[C]=[C];123.1178:[C]1[C][C]([C][C][C]1[C])[C]=[C];125.0952:[C]([C])[C][C][C]C(=[C])[C][O];133.1007:[C]1[C][C]([C][C][C]1[C])C(=[C])[C];135.08:C1([C])=[C]C([C]C([C])([C])[C]1)=O;136.1213:[C]1[C][C]([C][C]C1([C])[C])[C]=[C];137.0939:C1([C])=[C]C([C]C([C])([C])[C]1)=O;145.1008:[C]1[C][C]([C][C]([C][C])[C]1[C])[C]=[C];147.1185:[C]1[C][C]([C][C]C1([C])[C])C(=[C])[C];159.1169:[C]1[C][C]([C][C](C([C])=[C])[C]1[C])[C]=[C];160.1199:[C]1[C][C]([C][C](C([C])=[C])[C]1[C])[C]=[C];161.0953:[C]1[C][C][C][C]2[C]=[C]C([C]C12[C])=O;173.1335:[C]1[C][C]([C][C](C([C])=[C])[C]1[C])C(=[C])[C];174.1391:[C]1[C][C]([C][C](C([C])=[C])[C]1[C])C(=[C])[C];175.1121:C1([C])=[C]C([C][C]([C])[C]1[C][C][C]=[C])=O;175.1487:[C]1[C][C]([C][C](C([C])=[C])C1([C])[C])[C]=[C];177.1282:[C]1[C][C][C][C]2C([C])=[C]C([C]C12[C])=O;193.1595:[C]1[C][C]([C][C](C([C])=[C])[C]1[C])C(=[C])[C][O];199.1477:[C]1[C][C]([C][C]2C([C])=[C][C][C]C12[C])C(=[C])[C];200.1528:[C]1[C][C]([C][C]2C([C])=[C][C][C]C12[C])C(=[C])[C];201.1633:[C]1[C][C]([C][C]2C([C])=[C][C][C]C12[C])C(=[C])[C];217.1594:[C]1[C][C]([C][C]2C([C])=[C]C([C]C12[C])=O)C(=[C])[C] 234.161979944 CNP0334810 C15H22O2 43.0179:[C2H2O]+H+;59.0481:[C3H5O+H]+H+;79.055:[C6H8-H]+;81.0702:[C6H9]+;92.0576:[C7H10-2H]+;93.0707:[C7H10-H]+;95.0492:[C6H7O]+;95.0865:[C7H11]+;97.1022:[C7H11+H]+H+;105.0445:[C7H7O-2H]+;105.0697:[C8H10-H]+;106.0406:[C7H7O-H]+;107.0859:[C8H13-2H]+;111.0827:[C7H12O-H]+;119.0852:[C9H13-2H]+;121.1013:[C9H13]+;123.1178:[C9H13+H]+H+;125.0952:[C8H12O]+H+;133.1007:[C10H14-H]+;135.08:[C9H12O-H]+;136.1213:[C10H15]+H+;137.0939:[C9H12O]+H+;145.1008:[C11H15-2H]+;147.1185:[C11H16-H]+;159.1169:[C12H17-2H]+;160.1199:[C12H17-H]+;161.0953:[C11H14O-H]+;173.1335:[C13H18-H]+;174.1391:[C13H18]+;175.1121:[C12H15O]+;175.1487:[C13H19]+;177.1282:[C12H17O]+;193.1595:[C13H20O]+H+;199.1477:[C15H21-2H]+;200.1528:[C15H21-H]+;201.1633:[C15H21]+;217.1594:[C15H20O]+H+ UHFFFAOYSA RUUMHHSGEYHQRB 506.844105108648 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0445_28.6;105.0697_93.2;106.0406_27.3;107.0859_233.1;111.0827_32.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;145.1008_36.6;147.1185_44.0;159.1169_999.0;160.1199_159.8;161.0953_32.6;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 37 63 722 722_CNP0334810 0.8484354676121525 0.6895071707751872 InChI=1S/C15H22O2/c1-8-7-9(16)12-13-11(8)15(12,4)6-5-10(17)14(13,2)3/h7,10-13,17H,5-6H2,1-4H3 796.0;696.0;1492.0;1156.0;1856.0;1756.0;1492.0;1392.0;1392.0;1756.0;1592.0;1492.0;1492.0;1392.0;1492.0;1539.0;1439.0;1639.0;1392.0;1539.0;1439.0;696.0;1656.0;1392.0;1639.0;1539.0;1156.0;1639.0;1539.0;1439.0;796.0;1520.0;1420.0;796.0;1320.0;696.0;960.0;1203.0;1103.0;1103.0;360.0 2 43.0179:[C]([C])[O];59.0481:[C][C][C][O];79.055:C([C])(=[C])[C][C][C];81.0702:[C][C][C][C]([C])[C];91.0546:[C]([C])[C]1[C][C][C]1[C];92.0576:[C]([C])[C]1[C][C][C]1[C];93.0707:C([C])(=[C])[C][C]([C])[C];95.0492:[C]1([C]=O)[C][C][C]1[C];95.0865:C([C])(=[C])[C][C]([C])[C];97.1022:[C]([C])[C]([C])[C][C][C];105.0445:C1([C])=[C]C([C][C][C]1)=O;105.0697:C([C])(=[C])[C]1[C][C][C]1[C];106.0406:C1([C])=[C]C([C][C][C]1)=O;107.0859:C([C])(=[C])[C]1[C][C][C]1[C];111.0827:[C]([C])(C([C])([C])[C][C])[O];117.0696:C1([C])=[C][C][C]2[C][C]1[C]2[C];119.0852:C1([C])=[C][C][C]2[C][C]1[C]2[C];121.1013:C1([C])=[C][C][C]2[C][C]1[C]2[C];125.0952:[C]([C][C][O])C1([C])[C][C][C]1;131.0851:C1([C])=[C][C][C]2[C][C]1C2([C])[C];133.1007:C1([C])=[C][C][C]2[C][C]1C2([C])[C];135.08:C1([C])=[C]C([C]2[C][C]1[C]2[C])=O;136.1213:[C]([C])[C]1[C]([C][C]1[C])[C]([C])[C];137.0939:[C]1([C]=O)[C]([C][C]1[C])[C]([C])[C];144.0913:[C]([C])C1([C])[C]2C([C])=[C][C][C]1[C]2;145.1008:[C]([C])C1([C])[C]2C([C])=[C][C][C]1[C]2;147.1185:[C]1[C][C]C([C])([C])[C]2[C]C1([C])[C]2;158.107:C1([C])=[C][C][C]2[C]([C]1[C]2[C])[C]([C])[C];159.1169:C1([C])=[C][C][C]2[C]([C]1[C]2[C])[C]([C])[C];160.1199:C1([C])=[C][C][C]2[C]([C]1[C]2[C])[C]([C])[C];161.0953:[C]([C])C1([C])[C]2C([C])=[C]C([C]1[C]2)=O;173.1335:[C]1[C][C]C([C])([C])[C]2[C]([C][C])C1([C])[C]2;174.1391:[C]1[C][C]C([C])([C])[C]2[C]([C][C])C1([C])[C]2;175.1121:C1([C])=[C]C([C]2[C]([C]1[C]2[C])[C]([C])[C])=O;175.1487:[C]1[C][C]C([C])([C])[C]2[C]([C][C])C1([C])[C]2;177.1282:C1([C])=[C]C([C]2[C]([C]1[C]2[C])[C]([C])[C])=O;193.1595:[C]1[C][C](C([C])([C])[C]2[C]([C][C])C1([C])[C]2)[O];199.1477:[C]1[C][C]C([C])([C])[C]2[C]3C([C])=[C][C][C]2C13[C];200.1528:[C]1[C][C]C([C])([C])[C]2[C]3C([C])=[C][C][C]2C13[C];201.1633:[C]1[C][C]C([C])([C])[C]2[C]3C([C])=[C][C][C]2C13[C];217.1594:[C]1[C][C]C([C])([C])[C]2[C]3C([C])=[C]C([C]2C13[C])=O 234.161979944 CNP0207430 C15H22O2 43.0179:[C2H4O-H]+;59.0481:[C3H6O]+H+;79.055:[C6H8-H]+;81.0702:[C6H10-H]+;91.0546:[C7H9-2H]+;92.0576:[C7H9-H]+;93.0707:[C7H10-H]+;95.0492:[C6H6O]+H+;95.0865:[C7H10]+H+;97.1022:[C7H11+H]+H+;105.0445:[C7H7O-2H]+;105.0697:[C8H10-H]+;106.0406:[C7H7O-H]+;107.0859:[C8H10]+H+;111.0827:[C7H12O-H]+;117.0696:[C9H10-H]+;119.0852:[C9H10]+H+;121.1013:[C9H10+2H]+H+;125.0952:[C8H12O]+H+;131.0851:[C10H12-H]+;133.1007:[C10H12]+H+;135.08:[C9H10O]+H+;136.1213:[C10H15]+H+;137.0939:[C9H12O]+H+;144.0913:[C11H14-2H]+;145.1008:[C11H14-H]+;147.1185:[C11H16-H]+;158.107:[C12H16-2H]+;159.1169:[C12H16-H]+;160.1199:[C12H16]+;161.0953:[C11H14O-H]+;173.1335:[C13H19-2H]+;174.1391:[C13H19-H]+;175.1121:[C12H16O-H]+;175.1487:[C13H19]+;177.1282:[C12H16O]+H+;193.1595:[C13H21O]+;199.1477:[C15H20-H]+;200.1528:[C15H20]+;201.1633:[C15H20]+H+;217.1594:[C15H20O]+H+ UHFFFAOYSA ZSUBHNATSGTQDE 505.44668559852 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0445_28.6;105.0697_93.2;106.0406_27.3;107.0859_233.1;111.0827_32.6;117.0696_86.6;119.0852_193.1;121.1013_46.0;125.0952_73.3;131.0851_93.2;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;144.0913_39.3;145.1008_36.6;147.1185_44.0;158.107_39.3;159.1169_999.0;160.1199_159.8;161.0953_32.6;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 41 63 722 722_CNP0207430 0.8477814730583715 0.6891571213899772 InChI=1S/C15H22O2/c1-14(2)6-3-4-11-8-10-9-15(11,14)7-5-12(10)13(16)17/h5,10-11H,3-4,6-9H2,1-2H3,(H,16,17) 1520.0;1492.0;1492.0;1392.0;1144.0;1044.0;1244.0;1144.0;1044.0;1244.0;1392.0;1144.0;1044.0;1256.0;1044.0;1639.0;1244.0;1144.0;1044.0;1244.0;1144.0;1044.0;1056.0;796.0;696.0;1056.0;696.0;1256.0;1639.0;1103.0;1103.0;1203.0;360.0 2 43.0179:[C]([C])=O;81.0702:[C]([C])C([C])([C])[C];95.0865:[C]([C])C([C])([C])[C][C];97.1022:[C]([C])C([C])([C])[C][C];103.0562:[C]1[C]=[C][C]2[C][C][C]1[C]2;105.0697:[C]1[C]=[C][C]2[C][C][C]1[C]2;107.0859:[C]1[C]=[C][C]2[C][C][C]1[C]2;117.0696:[C]1[C]=[C][C]2[C][C]([C])[C]1[C]2;119.0852:[C]1[C]=[C][C]2[C][C]([C])[C]1[C]2;121.1013:[C]1[C]=[C][C]2[C][C]([C])[C]1[C]2;123.1178:[C]([C])C([C])([C])[C]([C])[C][C];131.0851:[C]([C])[C]1[C][C]2[C][C]1[C][C]=[C]2;133.1007:[C]([C])[C]1[C][C]2[C][C]1[C][C]=[C]2;135.08:[C]1[C]=C([C]2[C][C][C]1[C]2)[C]=O;136.1213:[C]1[C][C][C]([C])[C]2[C][C][C][C]12;137.0939:[C]1[C]=C([C]2[C][C][C]1[C]2)[C][O];144.0913:[C]1[C]=[C][C]2[C][C]C1([C]2)[C]([C])[C];145.1008:[C]1[C]=[C][C]2[C][C]C1([C]2)[C]([C])[C];147.1185:[C]([C][C])[C]1[C][C]2[C][C]1[C][C]=[C]2;158.107:[C]1[C]=[C][C]2[C][C]([C])C1([C]2)[C]([C])[C];159.1169:[C]1[C]=[C][C]2[C][C]([C])C1([C]2)[C]([C])[C];160.1199:[C]1[C]=[C][C]2[C][C]([C])C1([C]2)[C]([C])[C];161.0953:[C]([C])[C]1[C][C]2[C][C]1[C][C]=C2[C]=O;173.1335:[C]1[C][C][C]([C])C23[C][C]=[C][C]([C][C]12)[C]3;174.1391:[C]1[C][C][C]([C])C23[C][C]=[C][C]([C][C]12)[C]3;175.1121:[C]1[C]=C([C]2[C][C]C1([C]2)[C]([C])[C])[C]=O;175.1487:[C]1[C][C][C]([C])C23[C][C]=[C][C]([C][C]12)[C]3;177.1282:[C]1[C]=C([C]2[C][C]C1([C]2)[C]([C])[C])[C]=O;193.1595:[C]1[C]=C([C]2[C][C]([C])C1([C]2)[C]([C])[C])[C][O];199.1477:[C]1[C][C]C([C])([C])C23[C][C]=C([C]([C][C]12)[C]3)[C];200.1528:[C]1[C][C]C([C])([C])C23[C][C]=C([C]([C][C]12)[C]3)[C];201.1633:[C]1[C][C]C([C])([C])C23[C][C]=C([C]([C][C]12)[C]3)[C];217.1594:[C]1[C][C]C([C])([C])C23[C][C]=C([C]([C][C]12)[C]3)[C]=O 234.161979944 CNP0278815 C15H22O2 43.0179:[C2O+2H]+H+;81.0702:[C6H10-H]+;95.0865:[C7H12-H]+;97.1022:[C7H12]+H+;103.0562:[C8H8-H]+;105.0697:[C8H8]+H+;107.0859:[C8H8+2H]+H+;117.0696:[C9H10-H]+;119.0852:[C9H10]+H+;121.1013:[C9H10+2H]+H+;123.1178:[C9H15]+;131.0851:[C10H12-H]+;133.1007:[C10H12]+H+;135.08:[C9H8O+2H]+H+;136.1213:[C10H15]+H+;137.0939:[C9H10O+2H]+H+;144.0913:[C11H14-2H]+;145.1008:[C11H14-H]+;147.1185:[C11H15]+;158.107:[C12H16-2H]+;159.1169:[C12H16-H]+;160.1199:[C12H16]+;161.0953:[C11H12O]+H+;173.1335:[C13H18-H]+;174.1391:[C13H18]+;175.1121:[C12H14O]+H+;175.1487:[C13H18]+H+;177.1282:[C12H14O+2H]+H+;193.1595:[C13H18O+2H]+H+;199.1477:[C15H19]+;200.1528:[C15H19]+H+;201.1633:[C15H19+H]+H+;217.1594:[C15H20O]+H+ UHFFFAOYSA MQVGALKWIAYYHR 505.1900801431319 43.0179_37.3;81.0702_35.3;95.0865_86.6;97.1022_46.6;103.0562_34.6;105.0697_93.2;107.0859_233.1;117.0696_86.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;131.0851_93.2;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;144.0913_39.3;145.1008_36.6;147.1185_44.0;158.107_39.3;159.1169_999.0;160.1199_159.8;161.0953_32.6;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 33 63 722 722_CNP0278815 0.8476463239171347 0.6889502378078199 InChI=1S/C15H22O2/c1-10(2)14(16)8-6-12(4)13-7-5-11(3)9-15(13)17/h5,7,9,12,14,16-17H,1,6,8H2,2-4H3 796.0;696.0;908.0;708.0;808.0;908.0;1572.0;896.0;1572.0;1772.0;1672.0;448.0;908.0;796.0;908.0;708.0;808.0;1572.0;1672.0;1572.0;908.0;708.0;808.0;348.0;1672.0;448.0;908.0;808.0;708.0;808.0;1784.0;1684.0;1584.0;708.0;1584.0;908.0;1224.0;720.0;820.0;920.0;360.0 2 43.0179:[C]([C])[O];59.0481:[C]([C])[C][O];79.055:[C]([C])[C]C(=[C])[C];81.0702:[C]([C])[C]C(=[C])[C];91.0546:[c]1[c]c([C])[c][c][c]1;92.0576:[c]1[c]c([C])[c][c][c]1;93.0707:[c]([c][c][C])[c][C][C];95.0492:[c]1[c][c][c]c([c]1)[O];95.0865:[c]([c])[c][C]([C])[C][C];97.1022:[c]([c])[c][C]([C])[C][C];105.0697:[c]([c]c([C])[c])[c][C][C];106.0406:[c]1[c]c([C])[c]c([c]1)[O];107.0859:[C]([C][C][C])[C]C(=[C])[C];111.0827:[C]([C][C][C])[C]([C]=[C])[O];115.054:[c]1[c]c([C])[c][c]c1[C][C];117.0696:[c]1[c]c([C])[c][c]c1[C][C];119.0852:[c]1[c]c([C])[c][c]c1[C][C];121.1013:[c]([c]c([C])[c])[c][C]([C])[C];123.1178:[c]([c][c][C])[c][C]([C])[C][C];125.0952:[C]([C][C]([C])[c])[C]([C]=[C])[O];129.0699:[c]1[c]c([C])[c][c]c1[C]([C])[C];131.0851:[c]1[c]c([C])[c][c]c1[C]([C])[C];133.1007:[c]1[c]c([C])[c][c]c1[C]([C])[C];135.08:[c]1[c]c([C])[c]c(c1[C][C])[O];136.1213:[c]([c]c([C])[c])[c][C]([C])[C][C];137.0939:[c]1[c]c([C])[c]c(c1[C][C])[O];143.0852:[c]1[c]c([C])[c][c]c1[C]([C])[C][C];144.0913:[c]1[c]c([C])[c][c]c1[C]([C])[C][C];145.1008:[c]1[c]c([C])[c][c]c1[C]([C])[C][C];147.1185:[c]1[c]c([C])[c][c]c1[C]([C])[C][C];161.0953:[C]([C][C]([C])c([c])[c][O])[C]C(=[C])[C];173.1335:[c]([c][c][C])[c][C]([C])[C][C][C]C(=[C])[C];174.1391:[c]([c][c][C])[c][C]([C])[C][C][C]C(=[C])[C];175.1121:[c]1[c]c([C])[c]c(c1[C]([C])[C][C][C])[O];175.1487:[c]([c][c][C])[c][C]([C])[C][C][C]C(=[C])[C];177.1282:[c]1[c]c([C])[c]c(c1[C]([C])[C][C][C])[O];193.1595:[c]([c][c][C])[c][C]([C])[C][C][C](C(=[C])[C])[O];199.1477:[c]1[c]c([C])[c][c]c1[C]([C])[C][C][C]C(=[C])[C];200.1528:[c]1[c]c([C])[c][c]c1[C]([C])[C][C][C]C(=[C])[C];201.1633:[c]1[c]c([C])[c][c]c1[C]([C])[C][C][C]C(=[C])[C];217.1594:[c]1[c]c([C])[c]c(c1[C]([C])[C][C][C]C(=[C])[C])[O] 234.161979944 CNP0122006 C15H22O2 43.0179:[C2H4O-H]+;59.0481:[C3H6O]+H+;79.055:[C6H9-2H]+;81.0702:[C6H9]+;91.0546:[C7H5+H]+H+;92.0576:[C7H5+2H]+H+;93.0707:[C7H9]+;95.0492:[C6H4O+2H]+H+;95.0865:[C7H10]+H+;97.1022:[C7H10+2H]+H+;105.0697:[C8H10-H]+;106.0406:[C7H7O-H]+;107.0859:[C8H13-2H]+;111.0827:[C7H12O-H]+;115.054:[C9H9-2H]+;117.0696:[C9H9]+;119.0852:[C9H9+H]+H+;121.1013:[C9H12]+H+;123.1178:[C9H13+H]+H+;125.0952:[C8H12O]+H+;129.0699:[C10H11-2H]+;131.0851:[C10H11]+;133.1007:[C10H11+H]+H+;135.08:[C9H11O]+;136.1213:[C10H14+H]+H+;137.0939:[C9H11O+H]+H+;143.0852:[C11H13-2H]+;144.0913:[C11H13-H]+;145.1008:[C11H13]+;147.1185:[C11H13+H]+H+;161.0953:[C11H15O-2H]+;173.1335:[C13H18-H]+;174.1391:[C13H18]+;175.1121:[C12H14O]+H+;175.1487:[C13H18]+H+;177.1282:[C12H14O+2H]+H+;193.1595:[C13H20O]+H+;199.1477:[C15H18]+H+;200.1528:[C15H18+H]+H+;201.1633:[C15H18+2H]+H+;217.1594:[C15H20O]+H+ UHFFFAOYSA ZAAFPTURZUGYOT 505.03842309685547 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0697_93.2;106.0406_27.3;107.0859_233.1;111.0827_32.6;115.054_79.9;117.0696_86.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;129.0699_133.2;131.0851_93.2;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;143.0852_38.0;144.0913_39.3;145.1008_36.6;147.1185_44.0;161.0953_32.6;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 41 63 722 722_CNP0122006 0.8595597883706827 0.6881558948897986 InChI=1S/C15H22O2/c1-9(2)13-8-15(4)10(3)5-12(16)6-11(15)7-14(13)17/h6,10,13-14,17H,1,5,7-8H2,2-4H3 696.0;1144.0;1156.0;1056.0;1256.0;1156.0;1244.0;1056.0;1256.0;1244.0;1539.0;1144.0;1439.0;796.0;1539.0;1439.0;1392.0;1144.0;1520.0;1320.0;796.0;1520.0;696.0;1256.0;1156.0;1056.0;1520.0;1420.0;1056.0;1156.0;1056.0;708.0;1056.0;808.0;696.0;1203.0;1103.0;1103.0;360.0 2 43.0179:[C]([C])=O;59.0481:[C]([C])[C][O];79.055:C(=[C])([C])[C][C][C];81.0702:C(=[C])([C])[C][C][C];92.0576:C(=[C])([C])[C]([C])[C][C];93.0707:C(=[C])([C])[C]([C])[C][C];95.0492:[C](=[C])[C]([C])[C]([C])[O];95.0865:C(=[C])([C])[C]([C])[C][C];97.1022:C(=[C])([C])[C]([C])[C][C];105.0445:[C]1[C]C([C]=[C][C]1[C])=O;105.0697:[C]1([C])[C][C][C]=[C][C]1[C];106.0406:[C]1[C]C([C]=[C][C]1[C])=O;107.0859:[C]1([C])[C][C][C]=[C][C]1[C];111.0827:C(=[C])([C])[C]([C])[C]([C])[O];119.0852:[C]1([C])[C][C][C]=[C]C1([C])[C];121.1013:[C]1([C])[C][C][C]=[C]C1([C])[C];123.1178:[C]([C])([C])C([C])([C])C(=[C])[C];125.0952:C1(=[C])[C][C]([C][C][C]1[C])[O];131.0851:C(=[C])([C])[C]1[C][C]([C])[C][C][C]1;133.1007:C(=[C])([C])[C]1[C][C]([C])[C][C][C]1;135.08:[C]1([C])[C]C([C]=[C]C1([C])[C])=O;136.1213:C(=[C])([C])[C]1[C][C]([C])[C][C][C]1;137.0939:[C]1([C])[C]C([C]=[C]C1([C])[C])=O;144.0913:C(=[C])([C])[C]1[C][C]([C])C(=[C])[C][C]1;145.1008:C(=[C])([C])[C]1[C][C]([C])C(=[C])[C][C]1;147.1185:C(=[C])([C])[C]1[C][C]([C])C(=[C])[C][C]1;159.1169:C(=[C])([C])[C]1[C]C([C])([C][C])[C][C][C]1;160.1199:C(=[C])([C])[C]1[C]C([C])([C][C])[C][C][C]1;161.0953:[C]1([C])[C]C([C]=C([C][C])C1([C])[C])=O;173.1335:C(=[C])([C])[C]1[C]C([C])([C][C])C(=[C])[C][C]1;174.1391:C(=[C])([C])[C]1[C]C([C])([C][C])C(=[C])[C][C]1;175.1121:[C]1([C])[C]C([C]=C2[C][C][C][C]C12[C])=O;175.1487:C(=[C])([C])[C]1[C]C([C])([C][C])C(=[C])[C][C]1;177.1282:[C]1([C])[C]C([C]=C2[C][C][C][C]C12[C])=O;193.1595:C(=[C])([C])[C]1[C]C([C])([C][C])C(=[C])[C][C]1[O];199.1477:C(=[C])([C])[C]1[C]C2([C])[C]([C])[C][C][C]=C2[C][C]1;200.1528:C(=[C])([C])[C]1[C]C2([C])[C]([C])[C][C][C]=C2[C][C]1;201.1633:C(=[C])([C])[C]1[C]C2([C])[C]([C])[C][C][C]=C2[C][C]1;217.1594:C(=[C])([C])[C]1[C]C2([C])[C]([C])[C]C([C]=C2[C][C]1)=O 234.161979944 CNP0315946 C15H22O2 43.0179:[C2H2O]+H+;59.0481:[C3H5O+H]+H+;79.055:[C6H8-H]+;81.0702:[C6H8]+H+;92.0576:[C7H10-2H]+;93.0707:[C7H10-H]+;95.0492:[C6H9O-2H]+;95.0865:[C7H10]+H+;97.1022:[C7H10+2H]+H+;105.0445:[C7H7O-2H]+;105.0697:[C8H10-H]+;106.0406:[C7H7O-H]+;107.0859:[C8H10]+H+;111.0827:[C7H12O-H]+;119.0852:[C9H12-H]+;121.1013:[C9H12]+H+;123.1178:[C9H14]+H+;125.0952:[C8H11O+H]+H+;131.0851:[C10H13-2H]+;133.1007:[C10H13]+;135.08:[C9H12O-H]+;136.1213:[C10H13+2H]+H+;137.0939:[C9H12O]+H+;144.0913:[C11H14-2H]+;145.1008:[C11H14-H]+;147.1185:[C11H14]+H+;159.1169:[C12H17-2H]+;160.1199:[C12H17-H]+;161.0953:[C11H13O]+;173.1335:[C13H18-H]+;174.1391:[C13H18]+;175.1121:[C12H15O]+;175.1487:[C13H18]+H+;177.1282:[C12H15O+H]+H+;193.1595:[C13H20O]+H+;199.1477:[C15H20-H]+;200.1528:[C15H20]+;201.1633:[C15H20]+H+;217.1594:[C15H20O]+H+ UHFFFAOYSA ZXYZUHNCINYSJG 504.45612604156713 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0445_28.6;105.0697_93.2;106.0406_27.3;107.0859_233.1;111.0827_32.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;131.0851_93.2;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;144.0913_39.3;145.1008_36.6;147.1185_44.0;159.1169_999.0;160.1199_159.8;161.0953_32.6;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 39 63 722 722_CNP0315946 0.8467317149821354 0.687861108654464 InChI=1S/C15H22O2/c1-14(2)6-3-4-11-8-12(13(16)17)10-5-7-15(11,14)9-10/h8,10-11H,3-7,9H2,1-2H3,(H,16,17) 1520.0;1492.0;1492.0;1392.0;1144.0;1044.0;1244.0;1144.0;1044.0;1244.0;1392.0;1144.0;1044.0;1256.0;1392.0;1639.0;1244.0;1144.0;1044.0;1244.0;1144.0;1044.0;1056.0;796.0;696.0;1056.0;696.0;1256.0;1639.0;1103.0;1103.0;1203.0;360.0 2 43.0179:[C]([C])=O;81.0702:[C]([C])C([C])([C])[C];95.0865:[C]([C])C([C])([C])[C][C];97.1022:[C]([C])C([C])([C])[C][C];103.0562:[C]1[C][C]2[C][C]1[C][C]=[C]2;105.0697:[C]1[C][C]2[C][C]1[C][C]=[C]2;107.0859:[C]1[C][C]2[C][C]1[C][C]=[C]2;117.0696:[C]1[C][C]2[C][C]1[C]([C])[C]=[C]2;119.0852:[C]1[C][C]2[C][C]1[C]([C])[C]=[C]2;121.1013:[C]1[C][C]2[C][C]1[C]([C])[C]=[C]2;123.1178:[C]1[C][C][C][C]1C([C])([C])[C];131.0851:[C]([C])[C]1[C]=[C][C]2[C][C][C]1[C]2;133.1007:[C]([C])[C]1[C]=[C][C]2[C][C][C]1[C]2;135.08:[C]1[C][C]2[C][C]1[C][C]=C2[C]=O;136.1213:[C]1[C][C][C]C1([C])C([C])([C])[C];137.0939:[C]1[C][C]2[C][C]1[C][C]=C2[C][O];144.0913:[C]1[C][C]2[C]C1([C][C]=[C]2)[C]([C])[C];145.1008:[C]1[C][C]2[C]C1([C][C]=[C]2)[C]([C])[C];147.1185:[C]([C][C])[C]1[C]=[C][C]2[C][C][C]1[C]2;158.107:[C]1[C][C]2[C]C1([C]([C])[C]=[C]2)[C]([C])[C];159.1169:[C]1[C][C]2[C]C1([C]([C])[C]=[C]2)[C]([C])[C];160.1199:[C]1[C][C]2[C]C1([C]([C])[C]=[C]2)[C]([C])[C];161.0953:[C]([C])[C]1[C]=C([C]2[C][C][C]1[C]2)[C]=O;173.1335:[C]1[C][C][C]([C])C23[C][C][C]([C]2)[C]=[C][C]13;174.1391:[C]1[C][C][C]([C])C23[C][C][C]([C]2)[C]=[C][C]13;175.1121:[C]1[C][C]2[C]C1([C][C]=C2[C]=O)[C]([C])[C];175.1487:[C]1[C][C][C]([C])C23[C][C][C]([C]2)[C]=[C][C]13;177.1282:[C]1[C][C]2[C]C1([C][C]=C2[C]=O)[C]([C])[C];193.1595:[C]1[C][C]2[C]C1([C]([C])[C]=C2[C][O])[C]([C])[C];199.1477:[C]1[C][C]C([C])([C])C23[C][C][C]([C]2)C(=[C][C]13)[C];200.1528:[C]1[C][C]C([C])([C])C23[C][C][C]([C]2)C(=[C][C]13)[C];201.1633:[C]1[C][C]C([C])([C])C23[C][C][C]([C]2)C(=[C][C]13)[C];217.1594:[C]1[C][C]C([C])([C])C23[C][C][C]([C]2)C(=[C][C]13)[C]=O 234.161979944 CNP0220484 C15H22O2 43.0179:[C2O+2H]+H+;81.0702:[C6H10-H]+;95.0865:[C7H12-H]+;97.1022:[C7H12]+H+;103.0562:[C8H8-H]+;105.0697:[C8H8]+H+;107.0859:[C8H8+2H]+H+;117.0696:[C9H10-H]+;119.0852:[C9H10]+H+;121.1013:[C9H10+2H]+H+;123.1178:[C9H15]+;131.0851:[C10H12-H]+;133.1007:[C10H12]+H+;135.08:[C9H8O+2H]+H+;136.1213:[C10H16]+;137.0939:[C9H10O+2H]+H+;144.0913:[C11H14-2H]+;145.1008:[C11H14-H]+;147.1185:[C11H15]+;158.107:[C12H16-2H]+;159.1169:[C12H16-H]+;160.1199:[C12H16]+;161.0953:[C11H12O]+H+;173.1335:[C13H18-H]+;174.1391:[C13H18]+;175.1121:[C12H14O]+H+;175.1487:[C13H18]+H+;177.1282:[C12H14O+2H]+H+;193.1595:[C13H18O+2H]+H+;199.1477:[C15H19]+;200.1528:[C15H19]+H+;201.1633:[C15H19+H]+H+;217.1594:[C15H20O]+H+ UHFFFAOYSA KXVCZWQOMYHQSO 504.240031515034 43.0179_37.3;81.0702_35.3;95.0865_86.6;97.1022_46.6;103.0562_34.6;105.0697_93.2;107.0859_233.1;117.0696_86.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;131.0851_93.2;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;144.0913_39.3;145.1008_36.6;147.1185_44.0;158.107_39.3;159.1169_999.0;160.1199_159.8;161.0953_32.6;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 33 63 722 722_CNP0220484 0.8470054924057504 0.6877795411941113 InChI=1S/C15H22O2/c1-11-5-7-15(3,4)8-6-14(17)12(2)10-13(16)9-11/h5-6,8,10,13,16H,7,9H2,1-4H3 796.0;1060.0;1056.0;796.0;1520.0;1420.0;1244.0;696.0;796.0;696.0;1156.0;1156.0;1056.0;1044.0;696.0;1156.0;796.0;696.0;696.0;1420.0;796.0;696.0;696.0;1256.0;1056.0;1520.0;1256.0;1056.0;1520.0;1420.0;1044.0;1320.0;960.0;960.0;1303.0;1203.0;1103.0;360.0 2 43.0179:[C]([C])[O];59.0481:[C]([C])([C])[O];79.055:[C][C]=C([C])[C][C];81.0702:[C](=[C])C([C])([C])[C];91.0546:[C]([C])[C][C][C]=[C][C];92.0576:[C]([C])[C][C][C]=[C][C];93.0707:[C]([C]=[C][C])[C]([C])[C];95.0492:[C]=[C]C(C([C])=[C])=O;95.0865:[C]([C]=[C][C])[C]([C])[C];97.1022:[C]([C]=[C][C])[C]([C])[C];105.0445:[C]=[C]C(C([C])=[C][C])=O;105.0697:C([C])(=[C])[C][C][C]=[C][C];106.0406:[C]=[C]C(C([C])=[C][C])=O;107.0859:[C]([C]=[C])C([C])([C])[C]=[C];111.0827:[C](=[C][C]=O)C([C])([C])[C];119.0852:[C][C]=C([C])[C][C][C]=[C][C];121.1013:[C]([C]=[C][C])C([C])([C])[C]=[C];123.1178:[C]([C]=[C][C])C([C])([C])[C]=[C];125.0952:C([C])(=[C])[C][C]([C]=[C][C])[O];133.1007:[C]([C]=C([C])[C][C])C([C])([C])[C];135.08:[C](=[C]C(C([C])=[C])=O)[C]([C])[C];136.1213:[C]([C]=C([C])[C])C([C])([C])[C]=[C];137.0939:[C](=[C]C(C([C])=[C])=O)[C]([C])[C];145.1008:[C]([C]=C([C])[C][C])C([C])([C])[C]=[C];147.1185:[C]([C]=C([C])[C][C])C([C])([C])[C]=[C];159.1169:[C]([C]=C([C])[C][C][C])C([C])([C])[C]=[C];160.1199:[C]([C]=C([C])[C][C][C]=[C][C])[C]([C])[C];161.0953:[C]=[C]C(C([C])=[C][C][C]C([C])=[C])=O;173.1335:[C]([C]=C([C])[C][C][C]=[C][C])C([C])([C])[C];174.1391:[C]([C]=C([C])[C][C][C]=[C][C])C([C])([C])[C];175.1121:[C]([C]=[C])C([C])([C])[C]=[C]C(C([C])=[C])=O;175.1487:[C]([C]=C([C])[C][C][C]=[C][C])C([C])([C])[C];177.1282:[C]([C]=[C][C])C([C])([C])[C]=[C]C([C][C])=O;193.1595:[C]([C]=C([C])[C][C]([C]=[C][C])[O])C([C])([C])[C];199.1477:[C]1[C]=C([C])[C][C][C]=C([C])[C][C]=[C]C1([C])[C];200.1528:[C]1[C]=C([C])[C][C][C]=C([C])[C][C]=[C]C1([C])[C];201.1633:[C]1[C]=C([C])[C][C][C]=C([C])[C][C]=[C]C1([C])[C];217.1594:[C]1[C]=C([C])[C][C][C]=C([C])C([C]=[C]C1([C])[C])=O 234.161979944 CNP0151764 C15H22O2 43.0179:[C2H4O-H]+;59.0481:[C3H5O+H]+H+;79.055:[C6H7]+;81.0702:[C6H10-H]+;91.0546:[C7H9-2H]+;92.0576:[C7H9-H]+;93.0707:[C7H11-2H]+;95.0492:[C6H6O]+H+;95.0865:[C7H12-H]+;97.1022:[C7H12]+H+;105.0445:[C7H6O-H]+;105.0697:[C8H10-H]+;106.0406:[C7H6O]+;107.0859:[C8H11]+;111.0827:[C7H10O]+H+;119.0852:[C9H12-H]+;121.1013:[C9H14-H]+;123.1178:[C9H14]+H+;125.0952:[C8H12O]+H+;133.1007:[C10H14-H]+;135.08:[C9H12O-H]+;136.1213:[C10H16]+;137.0939:[C9H12O]+H+;145.1008:[C11H15-2H]+;147.1185:[C11H15]+;159.1169:[C12H17-2H]+;160.1199:[C12H18-2H]+;161.0953:[C11H12O]+H+;173.1335:[C13H19-2H]+;174.1391:[C13H19-H]+;175.1121:[C12H15O]+;175.1487:[C13H19]+;177.1282:[C12H17O]+;193.1595:[C13H21O]+;199.1477:[C15H21-2H]+;200.1528:[C15H21-H]+;201.1633:[C15H21]+;217.1594:[C15H20O]+H+ UHFFFAOYSA NBVYFPSAUFQMAK 504.1802380796132 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0445_28.6;105.0697_93.2;106.0406_27.3;107.0859_233.1;111.0827_32.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;145.1008_36.6;147.1185_44.0;159.1169_999.0;160.1199_159.8;161.0953_32.6;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 38 63 722 722_CNP0151764 0.847110008739768 0.6872501111288144 InChI=1S/C15H22O2/c1-10-5-7-14(2,3)11-6-8-15(4,17)12(11)9-13(10)16/h5,9,11,17H,6-8H2,1-4H3 796.0;696.0;1244.0;1044.0;1156.0;1056.0;1056.0;960.0;796.0;696.0;1144.0;1492.0;696.0;1520.0;1320.0;1044.0;696.0;1156.0;1244.0;1144.0;960.0;1639.0;1539.0;1156.0;1639.0;1520.0;1420.0;796.0;1520.0;1420.0;796.0;1320.0;696.0;960.0;1203.0;1103.0;1103.0;360.0 2 43.0179:[C]([C])[O];59.0481:[C]([C])([C])[O];79.055:[C]([C]=[C])[C]([C])[C];81.0702:[C]([C]=[C])[C]([C])[C];91.0546:[C]1[C][C]C(=[C])[C]1[C];92.0576:[C]1[C][C]C(=[C])[C]1[C];93.0707:[C]1[C][C]C(=[C])[C]1[C];95.0492:[C][C]=C([C])C([C])=O;95.0865:[C]([C]=[C][C])[C]([C])[C];97.1022:[C]([C]=[C][C])[C]([C])[C];106.0406:[C][C]=C([C])C([C]=[C])=O;107.0859:[C][C][C]([C]=[C])[C]([C])[C];111.0827:[C]1[C][C]C(=[C])C1([C])[O];119.0852:[C]1[C][C]([C][C]1[C])[C]([C])[C];121.1013:[C]1[C][C]([C][C]1[C])[C]([C])[C];123.1178:[C]([C]=[C][C])C([C])([C])[C][C];125.0952:[C]([C]=C([C])[C]=O)[C]([C])[C];133.1007:[C]1[C][C](C(=[C])[C]1[C])[C]([C])[C];135.08:[C]1[C][C](C(=[C])C1([C])[O])[C][C];136.1213:[C]([C]=[C][C])C([C])([C])[C][C][C];137.0939:[C]([C]=C([C])C([C])=O)[C]([C])[C];144.0913:[C]1[C]=C([C])[C][C]=[C][C]C1([C])[C];145.1008:[C]1[C]=C([C])[C][C]=[C][C]C1([C])[C];147.1185:[C]1[C][C](C(=[C])[C]1[C])C([C])([C])[C];158.107:[C]1[C]=C([C])[C][C]=[C][C]([C])C1([C])[C];159.1169:[C]([C])C([C])([C])[C]1[C][C][C]([C])C1=[C];160.1199:[C]([C])C([C])([C])[C]1[C][C][C]([C])C1=[C];161.0953:[C]1[C]=C([C])C([C]=[C][C]C1([C])[C])=O;173.1335:[C]([C]=[C][C])C([C])([C])[C]1[C][C][C]([C])[C]1;174.1391:[C]([C]=[C][C])C([C])([C])[C]1[C][C][C]([C])[C]1;175.1121:[C]1[C]=C([C])C([C]=[C][C]([C])C1([C])[C])=O;175.1487:[C]([C]=[C][C])C([C])([C])[C]1[C][C][C]([C])[C]1;177.1282:[C]1[C]=C([C])C([C]=[C][C]([C])C1([C])[C])=O;193.1595:[C]([C]=[C][C])C([C])([C])[C]1[C][C]C([C])([C]1)[O];199.1477:[C]1[C]=C([C])[C][C]=C2[C]([C][C][C]2[C])C1([C])[C];200.1528:[C]1[C]=C([C])[C][C]=C2[C]([C][C][C]2[C])C1([C])[C];201.1633:[C]1[C]=C([C])[C][C]=C2[C]([C][C][C]2[C])C1([C])[C];217.1594:[C]1[C]=C([C])C([C]=C2[C]([C][C][C]2[C])C1([C])[C])=O 234.161979944 CNP0180281 C15H22O2 43.0179:[C2H4O-H]+;59.0481:[C3H6O]+H+;79.055:[C6H9-2H]+;81.0702:[C6H9]+;91.0546:[C7H8-H]+;92.0576:[C7H8]+;93.0707:[C7H8]+H+;95.0492:[C6H7O]+;95.0865:[C7H12-H]+;97.1022:[C7H12]+H+;106.0406:[C7H7O-H]+;107.0859:[C8H12-H]+;111.0827:[C7H10O]+H+;119.0852:[C9H13-2H]+;121.1013:[C9H13]+;123.1178:[C9H15]+;125.0952:[C8H12O]+H+;133.1007:[C10H14-H]+;135.08:[C9H13O-2H]+;136.1213:[C10H17-H]+;137.0939:[C9H13O]+;144.0913:[C11H14-2H]+;145.1008:[C11H14-H]+;147.1185:[C11H16-H]+;158.107:[C12H16-2H]+;159.1169:[C12H17-2H]+;160.1199:[C12H17-H]+;161.0953:[C11H14O-H]+;173.1335:[C13H19-2H]+;174.1391:[C13H19-H]+;175.1121:[C12H16O-H]+;175.1487:[C13H19]+;177.1282:[C12H16O]+H+;193.1595:[C13H21O]+;199.1477:[C15H20-H]+;200.1528:[C15H20]+;201.1633:[C15H20]+H+;217.1594:[C15H20O]+H+ UHFFFAOYSA DALCJJKJCXNGKA 503.79213671808606 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;106.0406_27.3;107.0859_233.1;111.0827_32.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;144.0913_39.3;145.1008_36.6;147.1185_44.0;158.107_39.3;159.1169_999.0;160.1199_159.8;161.0953_32.6;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 38 63 722 722_CNP0180281 0.8462838376113087 0.686752247056751 InChI=1S/C15H22O2/c1-10-6-7-15(14(17)8-10)12(3)4-5-13(15)11(2)9-16/h8,12-13,16H,2,4-7,9H2,1,3H3 960.0;448.0;1156.0;1044.0;1539.0;1439.0;1244.0;796.0;1044.0;1144.0;1244.0;1044.0;1044.0;1144.0;1044.0;1244.0;796.0;1144.0;796.0;1144.0;696.0;1156.0;1291.0;1191.0;796.0;1244.0;1144.0;1044.0;1044.0;348.0;960.0;1303.0;1203.0;1103.0;360.0 2 43.0179:[C][C][O];59.0481:[C](=[C])[C][O];79.055:[C]([C])[C]C(=[C])[C];81.0702:[C]1[C][C]([C])[C][C]1;91.0546:[C]1[C]C([C])=[C][C][C]1;92.0576:[C]1[C]C([C])=[C][C][C]1;93.0707:[C]([C][C][C])[C][C]=[C];95.0492:[C][C]C([C])=[C][C]=O;95.0865:[C]([C][C][C])[C][C]=[C];97.1022:[C]([C][C][C])[C][C]=[C];105.0697:[C]1[C][C]([C])[C][C]1[C]=[C];107.0859:[C]1[C][C]([C])[C][C]1[C]=[C];111.0827:[C]([C][C])[C]C(=[C])[C][O];119.0852:[C]1[C][C]([C])[C]([C])[C]1[C]=[C];121.1013:[C]1[C][C]([C])[C]([C])[C]1[C]=[C];123.1178:[C]1[C][C]([C])[C]([C])[C]1[C]=[C];125.0952:[C]([C][C][C])[C]C(=[C])[C][O];133.1007:[C]1[C][C]([C])[C]([C][C])[C]1[C]=[C];135.08:[C]1[C]C([C])=[C]C([C]1[C][C])=O;136.1213:[C]1[C][C]([C])[C]([C][C])[C]1[C]=[C];137.0939:[C]1[C]C([C])=[C]C([C]1[C][C])=O;147.1185:[C]1[C][C]([C])[C]([C][C])[C]1C(=[C])[C];159.1169:[C]1[C][C]([C])C2([C][C]C([C])=[C][C]2)[C]1;160.1199:[C]1[C][C]([C])C2([C][C]C([C])=[C][C]2)[C]1;161.0953:[C]1[C][C]([C])C2([C][C][C]=[C]C2=O)[C]1;173.1335:[C]1[C][C]([C])[C]([C][C]C([C])=[C])[C]1[C]=[C];174.1391:[C]1[C][C]([C])[C]([C][C]C([C])=[C])[C]1[C]=[C];175.1121:[C]1[C]C([C])=[C]C(C1([C][C])[C][C]=[C])=O;175.1487:[C]1[C][C]([C])[C]([C][C]C([C])=[C])[C]1[C]=[C];177.1282:[C]1[C][C]([C])C2([C][C]C([C])=[C]C2=O)[C]1;193.1595:[C]1[C][C]([C])[C]([C][C][C][C])[C]1C(=[C])[C][O];199.1477:[C]1[C][C]([C])C2([C][C]C([C])=[C][C]2)[C]1C(=[C])[C];200.1528:[C]1[C][C]([C])C2([C][C]C([C])=[C][C]2)[C]1C(=[C])[C];201.1633:[C]1[C][C]([C])C2([C][C]C([C])=[C][C]2)[C]1C(=[C])[C];217.1594:[C]1[C][C]([C])C2([C][C]C([C])=[C]C2=O)[C]1C(=[C])[C] 234.161979944 CNP0305111 C15H22O2 43.0179:[C2H3O]+;59.0481:[C3H5O+H]+H+;79.055:[C6H8-H]+;81.0702:[C6H9]+;91.0546:[C7H8-H]+;92.0576:[C7H8]+;93.0707:[C7H11-2H]+;95.0492:[C6H8O-H]+;95.0865:[C7H11]+;97.1022:[C7H11+H]+H+;105.0697:[C8H11-2H]+;107.0859:[C8H11]+;111.0827:[C7H11O]+;119.0852:[C9H12-H]+;121.1013:[C9H12]+H+;123.1178:[C9H12+2H]+H+;125.0952:[C8H14O-H]+;133.1007:[C10H14-H]+;135.08:[C9H12O-H]+;136.1213:[C10H14+H]+H+;137.0939:[C9H12O]+H+;147.1185:[C11H16-H]+;159.1169:[C12H17-2H]+;160.1199:[C12H17-H]+;161.0953:[C11H14O-H]+;173.1335:[C13H19-2H]+;174.1391:[C13H19-H]+;175.1121:[C12H15O]+;175.1487:[C13H19]+;177.1282:[C12H17O]+;193.1595:[C13H21O]+;199.1477:[C15H21-2H]+;200.1528:[C15H21-H]+;201.1633:[C15H21]+;217.1594:[C15H20O]+H+ UHFFFAOYSA USJISHADPLZERF 503.4271749660275 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0697_93.2;107.0859_233.1;111.0827_32.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;147.1185_44.0;159.1169_999.0;160.1199_159.8;161.0953_32.6;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 35 63 722 722_CNP0305111 0.8464286148213991 0.686181545015543 InChI=1S/C15H22O2/c1-9(2)10-6-14(3,4)7-11-13(10)12(16)8-15(11,5)17/h6,9,17H,7-8H2,1-5H3 696.0;696.0;1244.0;1044.0;1856.0;1756.0;1244.0;1256.0;1044.0;1144.0;1244.0;1156.0;1044.0;1056.0;1144.0;1408.0;1408.0;796.0;1408.0;1244.0;1044.0;1144.0;1244.0;1592.0;796.0;1639.0;1539.0;1439.0;1044.0;1156.0;1056.0;796.0;1056.0;696.0;696.0;1203.0;1103.0;1103.0;360.0 2 43.0179:[C]([C])=O;59.0481:[C]([C])([C])[O];79.055:[C]=[C]C([C])([C])[C];81.0702:[C]=[C]C([C])([C])[C];91.0546:[C]([C]C([C])([C])[C])=[C];92.0576:[C]([C]C([C])([C])[C])=[C];93.0707:[C]([C])[C]=[C][C]([C])[C];95.0492:C1([C][C]([C])[C]=[C]1)=O;95.0865:[C]([C])[C]=[C][C]([C])[C];97.1022:[C]([C])[C]=[C][C]([C])[C];103.0562:[C]1=[C]C([C])([C])[C][C]=[C]1;105.0445:C1([C])=[C]C([C][C]1[C])=O;105.0697:[C]1=[C]C([C])([C])[C][C]=[C]1;106.0406:C1([C])=[C]C([C][C]1[C])=O;107.0859:[C]1=[C]C([C])([C])[C][C]=[C]1;111.0827:[C]([C][C]([C])[C])[C]([C])[O];121.1013:[C]([C])([C])C(=[C][C]([C])[C])[C];123.1178:[C]([C])([C])[C]=[C]C([C])([C])[C];125.0952:[C]([C][C]([C])[C])C([C])([C])[O];131.0851:[C]([C])C1=[C]C([C])([C])[C][C]=[C]1;133.1007:[C]([C])C1=[C]C([C])([C])[C][C]=[C]1;135.08:[C]1=[C]C([C])([C])[C][C]=C1[C]=O;136.1213:[C]([C])C1=[C]C([C])([C])[C][C]=[C]1;137.0939:[C]([C])([C])C(=[C])C(=[C])C([C])=O;147.1185:[C]([C])([C])C1=[C]C([C])([C])[C][C]=[C]1;158.107:[C]([C])([C])C1=[C]C([C])([C])[C][C]=C1[C];159.1169:[C]([C])([C])C1=[C]C([C])([C])[C][C]=C1[C];160.1199:[C]([C])([C])C1=[C]C([C])([C])[C][C]=C1[C];161.0953:[C]([C])C1=[C]C([C])([C])[C][C]=C1[C]=O;173.1335:[C]([C])([C])C1=[C]C([C])([C])[C]C(=[C]1)[C][C];174.1391:[C]([C])([C])C1=[C]C([C])([C])[C]C(=[C]1)[C][C];175.1121:[C]([C])([C])C1=[C]C([C])([C])[C][C]=C1[C]=O;175.1487:[C]([C])([C])C1=[C]C([C])([C])[C]C(=[C]1)[C][C];177.1282:[C]([C])([C])C1=[C]C([C])([C])[C][C]=C1[C]=O;193.1595:[C]([C])([C])C1=[C]C([C])([C])[C]C(=[C]1)[C]([C])[O];199.1477:[C]([C])([C])C1=[C]C([C])([C])[C]C2=C1[C][C][C]2[C];200.1528:[C]([C])([C])C1=[C]C([C])([C])[C]C2=C1[C][C][C]2[C];201.1633:[C]([C])([C])C1=[C]C([C])([C])[C]C2=C1[C][C][C]2[C];217.1594:[C]([C])([C])C1=[C]C([C])([C])[C]C2=C1C([C][C]2[C])=O 234.161979944 CNP0142724 C15H22O2 43.0179:[C2H2O]+H+;59.0481:[C3H6O]+H+;79.055:[C6H9-2H]+;81.0702:[C6H9]+;91.0546:[C7H9-2H]+;92.0576:[C7H9-H]+;93.0707:[C7H11-2H]+;95.0492:[C6H4O+2H]+H+;95.0865:[C7H11]+;97.1022:[C7H11+H]+H+;103.0562:[C8H9-2H]+;105.0445:[C7H6O-H]+;105.0697:[C8H9]+;106.0406:[C7H6O]+;107.0859:[C8H9+H]+H+;111.0827:[C7H12O-H]+;121.1013:[C9H14-H]+;123.1178:[C9H16-H]+;125.0952:[C8H14O-H]+;131.0851:[C10H13-2H]+;133.1007:[C10H13]+;135.08:[C9H9O+H]+H+;136.1213:[C10H13+2H]+H+;137.0939:[C9H10O+2H]+H+;147.1185:[C11H16-H]+;158.107:[C12H16-2H]+;159.1169:[C12H16-H]+;160.1199:[C12H16]+;161.0953:[C11H13O]+;173.1335:[C13H18-H]+;174.1391:[C13H18]+;175.1121:[C12H16O-H]+;175.1487:[C13H18]+H+;177.1282:[C12H16O]+H+;193.1595:[C13H20O]+H+;199.1477:[C15H20-H]+;200.1528:[C15H20]+;201.1633:[C15H20]+H+;217.1594:[C15H20O]+H+ UHFFFAOYSA CDGJALSODSFJMM 503.0088189758083 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;103.0562_34.6;105.0445_28.6;105.0697_93.2;106.0406_27.3;107.0859_233.1;111.0827_32.6;121.1013_46.0;123.1178_86.6;125.0952_73.3;131.0851_93.2;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;147.1185_44.0;158.107_39.3;159.1169_999.0;160.1199_159.8;161.0953_32.6;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 39 63 722 722_CNP0142724 0.846239072300585 0.6861019219881439 InChI=1S/C15H22O2/c1-10-5-4-6-14(3)9-15(16)13(7-12(10)14)11(2)8-17-15/h12,16H,1,4-9H2,2-3H3 1320.0;1072.0;1492.0;1392.0;1244.0;1144.0;1044.0;1056.0;1144.0;1392.0;1244.0;1256.0;796.0;1256.0;1244.0;796.0;696.0;1768.0;1492.0;1504.0;696.0;1404.0;1504.0;1432.0;1332.0;1332.0;1432.0;1156.0;1492.0;1056.0;1392.0;972.0;1256.0;1280.0;1180.0;1080.0;360.0 2 43.0179:[C][C][O];59.0481:[C]([C])[C][O];79.055:[C](=[C])[C][C]([C])[C];81.0702:[C](=[C])[C][C]([C])[C];91.0546:[C]1[C][C][C][C]C1=[C];92.0576:[C]1[C][C][C][C]C1=[C];93.0707:[C]1[C][C][C][C]C1=[C];95.0492:C=1([C])[C]O[C]C1[C];95.0865:[C]1[C][C][C][C]C1=[C];97.1022:[C]([C])C([C])([C])[C][C];105.0697:[C]1[C][C][C]([C])[C]C1=[C];106.0406:C=1([C])[C]O[C]([C])C1[C];107.0859:[C]1[C][C][C]([C])[C]C1=[C];111.0827:C=1([C])[C]O[C]([C])C1[C];119.0852:[C]1[C][C][C]([C])[C]([C])C1=[C];121.1013:[C]1[C][C]C([C])([C])[C]C1=[C];123.1178:[C]1[C][C]C([C])([C])[C]C1=[C];125.0952:[C]1[C][C][C]([C]C1([C])[C])[O];133.1007:[C]([C][C])C(=[C])[C][C][C]=[C][C];135.08:C(=[C])([C])[C][C][C]=C([C])[C][O];136.1213:[C]1[C][C]C([C])([C])[C]([C])C1=[C];137.0939:C(=[C])([C])[C][C][C]=C([C])[C][O];147.1185:[C]([C][C])C(=[C])[C][C][C]=C([C])[C];157.1013:[C]1[C][C]C2([C])[C][C][C][C][C]2C1=[C];158.107:[C]1[C][C]C2([C])[C][C][C][C][C]2C1=[C];159.1169:[C]1[C][C]C2([C])[C][C][C][C][C]2C1=[C];160.1199:[C]1[C][C]C2([C])[C][C][C][C][C]2C1=[C];161.0953:C=1([C])[C]O[C]2[C]C([C])([C])[C][C]C12;174.1391:[C]([C])C([C])([C])[C]([C][C]=[C][C])C(=[C])[C];175.1121:[C](=[C])[C]1[C]C2=C([C])[C]O[C]2[C][C]1[C];175.1487:[C]([C])C([C])([C])[C]([C][C]=[C][C])C(=[C])[C];177.1282:[C]1[C][C]C2([C])[C][C]([C][C][C]2C1=[C])[O];193.1595:[C][C][C]C1([C])[C][C]2C([C][C]1)=C([C])[C]O2;199.1477:[C]1[C][C]C2([C])[C][C]C([C][C]2C1=[C])=C([C])[C];200.1528:[C]1[C][C]C2([C])[C][C]C([C][C]2C1=[C])=C([C])[C];201.1633:[C]1[C][C]C2([C])[C][C]C([C][C]2C1=[C])=C([C])[C];217.1594:[C]1[C][C]C2([C])[C][C]3C([C][C]2C1=[C])=C([C])[C]O3 234.161979944 CNP0128051 C15H22O2 43.0179:[C2H2O]+H+;59.0481:[C3H5O+H]+H+;79.055:[C6H8-H]+;81.0702:[C6H8]+H+;91.0546:[C7H9-2H]+;92.0576:[C7H9-H]+;93.0707:[C7H9]+;95.0492:[C6H6O]+H+;95.0865:[C7H9+H]+H+;97.1022:[C7H12]+H+;105.0697:[C8H11-2H]+;106.0406:[C7H8O-2H]+;107.0859:[C8H12-H]+;111.0827:[C7H8O+2H]+H+;119.0852:[C9H13-2H]+;121.1013:[C9H14-H]+;123.1178:[C9H14]+H+;125.0952:[C8H11O+H]+H+;133.1007:[C10H14-H]+;135.08:[C9H12O-H]+;136.1213:[C10H16]+;137.0939:[C9H12O]+H+;147.1185:[C11H16-H]+;157.1013:[C12H14-H]+;158.107:[C12H14]+;159.1169:[C12H14]+H+;160.1199:[C12H14+H]+H+;161.0953:[C11H14O-H]+;174.1391:[C13H19-H]+;175.1121:[C12H14O]+H+;175.1487:[C13H19]+;177.1282:[C12H17O]+;193.1595:[C13H18O+2H]+H+;199.1477:[C15H21-2H]+;200.1528:[C15H21-H]+;201.1633:[C15H21]+;217.1594:[C15H20O]+H+ UHFFFAOYSA VIBKDXLGWZVQRC 502.9504509167047 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0697_93.2;106.0406_27.3;107.0859_233.1;111.0827_32.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;147.1185_44.0;157.1013_239.8;158.107_39.3;159.1169_999.0;160.1199_159.8;161.0953_32.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 37 63 722 722_CNP0128051 0.8468648444610213 0.6859847220079663 InChI=1S/C15H22O2/c1-8-5-6-9-12(14(9,2)3)13-11(8)10(16)7-15(13,4)17/h9,11-13,17H,1,5-7H2,2-4H3 696.0;696.0;1244.0;796.0;1592.0;1492.0;1044.0;796.0;696.0;1244.0;1592.0;1044.0;1492.0;1492.0;796.0;696.0;1392.0;1244.0;1044.0;1056.0;1244.0;1256.0;796.0;1639.0;1539.0;1439.0;1044.0;1156.0;1056.0;796.0;1056.0;696.0;696.0;1203.0;1103.0;1103.0;360.0 2 43.0179:[C]([C])=O;59.0481:[C]([C])([C])[O];79.055:[C]([C])[C]1[C][C]1[C];81.0702:[C]1([C])[C]C1([C])[C];92.0576:[C]1([C]C1([C])[C])[C][C];93.0707:[C]1([C]C1([C])[C])[C][C];95.0492:[C][C]C(=[C])[C][C]=O;95.0865:[C]([C])[C]1[C]C1([C])[C];97.1022:[C]([C])[C]1[C]C1([C])[C];105.0697:[C]([C][C]=[C])[C]1[C][C]1[C];106.0406:C(=[C])([C])[C](C([C])=O)[C];107.0859:[C]([C][C]=[C])[C]1[C][C]1[C];111.0827:[C][C]C(=[C])[C]C([C])=O;119.0852:[C](=[C])[C][C][C]1[C]C1([C])[C];121.1013:[C]([C][C]=[C])[C]1[C]C1([C])[C];123.1178:[C]([C][C]=[C])[C]1[C]C1([C])[C];125.0952:[C]1([C]C1([C])[C])[C][C]([C])[O];131.0851:[C]1[C]C(=[C])[C][C][C]2[C]1[C]2[C];133.1007:[C]1[C]C(=[C])[C][C][C]2[C]1[C]2[C];135.08:C(=[C])([C])[C]1C([C][C]([C])[C]1)=O;136.1213:[C]1[C]C(=[C])[C][C][C]2[C]1[C]2[C];137.0939:C(=[C])([C])[C]1C([C][C]([C])[C]1)=O;147.1185:[C]1[C]C(=[C])[C][C][C]2[C]1C2([C])[C];158.107:[C]1[C]C(=[C])[C]([C])[C][C]2[C]1C2([C])[C];159.1169:[C]1[C]C(=[C])[C]([C])[C][C]2[C]1C2([C])[C];160.1199:[C]1[C]C(=[C])[C]([C])[C][C]2[C]1C2([C])[C];161.0953:[C]1[C]C(=[C])[C]([C]=O)[C][C]2[C]1[C]2[C];173.1335:[C]1[C]C(=[C])[C][C]([C]2[C]1C2([C])[C])[C][C];174.1391:[C]1[C]C(=[C])[C][C]([C]2[C]1C2([C])[C])[C][C];175.1121:[C]1[C]C(=[C])[C]([C]=O)[C][C]2[C]1C2([C])[C];175.1487:[C]1[C]C(=[C])[C][C]([C]2[C]1C2([C])[C])[C][C];177.1282:[C]1[C]C(=[C])[C]([C]=O)[C][C]2[C]1C2([C])[C];193.1595:[C]1[C]C(=[C])[C][C]([C]2[C]1C2([C])[C])[C]([C])[O];199.1477:[C]1[C]C(=[C])[C]2[C][C][C]([C])[C]2[C]3[C]1C3([C])[C];200.1528:[C]1[C]C(=[C])[C]2[C][C][C]([C])[C]2[C]3[C]1C3([C])[C];201.1633:[C]1[C]C(=[C])[C]2[C][C][C]([C])[C]2[C]3[C]1C3([C])[C];217.1594:[C]1[C]C(=[C])[C]2C([C][C]([C])[C]2[C]3[C]1C3([C])[C])=O 234.161979944 CNP0118266 C15H22O2 43.0179:[C2H2O]+H+;59.0481:[C3H6O]+H+;79.055:[C6H9-2H]+;81.0702:[C6H10-H]+;92.0576:[C7H10-2H]+;93.0707:[C7H10-H]+;95.0492:[C6H7O]+;95.0865:[C7H12-H]+;97.1022:[C7H12]+H+;105.0697:[C8H11-2H]+;106.0406:[C7H8O-2H]+;107.0859:[C8H11]+;111.0827:[C7H9O+H]+H+;119.0852:[C9H12-H]+;121.1013:[C9H14-H]+;123.1178:[C9H14]+H+;125.0952:[C8H13O]+;131.0851:[C10H13-2H]+;133.1007:[C10H13]+;135.08:[C9H10O]+H+;136.1213:[C10H13+2H]+H+;137.0939:[C9H10O+2H]+H+;147.1185:[C11H16-H]+;158.107:[C12H16-2H]+;159.1169:[C12H16-H]+;160.1199:[C12H16]+;161.0953:[C11H13O]+;173.1335:[C13H18-H]+;174.1391:[C13H18]+;175.1121:[C12H16O-H]+;175.1487:[C13H18]+H+;177.1282:[C12H16O]+H+;193.1595:[C13H20O]+H+;199.1477:[C15H20-H]+;200.1528:[C15H20]+;201.1633:[C15H20]+H+;217.1594:[C15H20O]+H+ UHFFFAOYSA SCSDVFYAKWAPQA 502.8645368841264 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0697_93.2;106.0406_27.3;107.0859_233.1;111.0827_32.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;131.0851_93.2;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;147.1185_44.0;158.107_39.3;159.1169_999.0;160.1199_159.8;161.0953_32.6;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 37 63 722 722_CNP0118266 0.8454963944025422 0.6856082262196753 InChI=1S/C15H22O2/c1-10-4-3-6-14(2)9-12(13(16)17)11-5-7-15(10,14)8-11/h9-11H,3-8H2,1-2H3,(H,16,17) 1520.0;1492.0;1592.0;1392.0;1392.0;1856.0;1592.0;1244.0;1044.0;1144.0;1392.0;1144.0;1044.0;1392.0;1244.0;1144.0;1044.0;1244.0;1144.0;1044.0;1056.0;896.0;696.0;696.0;1056.0;696.0;1256.0;1639.0;1103.0;1103.0;1203.0;360.0 2 43.0179:[C]([C])=O;81.0702:[C]([C])([C])[C]([C])[C];93.0707:[C]1[C][C][C][C]1[C][C];95.0865:[C]1[C][C][C][C]1[C][C];97.1022:[C]([C])[C]([C])[C]([C])[C];105.0697:[C]1[C][C][C][C]1[C]([C])[C];107.0859:[C]1[C][C][C][C]1[C]([C])[C];117.0696:[C]1[C][C]2[C][C]1[C]([C])[C]=[C]2;119.0852:[C]1[C][C]2[C][C]1[C]([C])[C]=[C]2;121.1013:[C]1[C][C]2[C][C]1[C]([C])[C]=[C]2;123.1178:[C]([C])[C]([C])[C]([C])[C]([C])[C];131.0851:[C]1[C][C]2[C][C]1C([C])([C])[C]=[C]2;133.1007:[C]1[C][C]2[C][C]1C([C])([C])[C]=[C]2;136.1213:[C]1[C][C][C]C1([C][C])[C]([C])[C];144.0913:[C]([C])C1([C])[C]=[C][C]2[C][C][C]1[C]2;145.1008:[C]([C])C1([C])[C]=[C][C]2[C][C][C]1[C]2;147.1185:[C]([C])C1([C])[C]=[C][C]2[C][C][C]1[C]2;158.107:[C]1[C][C]2[C]C1([C]([C])[C])[C]([C])[C]=[C]2;159.1169:[C]1[C][C]2[C]C1([C]([C])[C])[C]([C])[C]=[C]2;160.1199:[C]1[C][C]2[C]C1([C]([C])[C])[C]([C])[C]=[C]2;161.0953:[C]1[C][C]2[C][C]1C([C])([C])[C]=C2[C]=O;171.1167:[C]1[C][C]C2([C])[C]=[C][C]3[C][C]C2([C]3)[C]1;173.1335:[C]1[C][C]C2([C])[C]=[C][C]3[C][C]C2([C]3)[C]1;174.1391:[C]1[C][C]C2([C])[C]=[C][C]3[C][C]C2([C]3)[C]1;175.1121:[C]([C])C1([C])[C]=C([C]2[C][C][C]1[C]2)[C]=O;175.1487:[C]1[C][C][C]2[C]=[C][C]3[C][C]C2([C]3)[C]1[C];177.1282:[C]([C])C1([C])[C]=C([C]2[C][C][C]1[C]2)[C]=O;193.1595:[C]1[C][C]2[C]C1([C]([C])[C])[C]([C])[C]=C2[C][O];199.1477:[C]1[C][C]C2([C])[C]=C([C]3[C][C]C2([C]3)[C]1[C])[C];200.1528:[C]1[C][C]C2([C])[C]=C([C]3[C][C]C2([C]3)[C]1[C])[C];201.1633:[C]1[C][C]C2([C])[C]=C([C]3[C][C]C2([C]3)[C]1[C])[C];217.1594:[C]1[C][C]C2([C])[C]=C([C]3[C][C]C2([C]3)[C]1[C])[C]=O 234.161979944 CNP0396468 C15H22O2 43.0179:[C2O+2H]+H+;81.0702:[C6H10-H]+;93.0707:[C7H11-2H]+;95.0865:[C7H11]+;97.1022:[C7H12]+H+;105.0697:[C8H11-2H]+;107.0859:[C8H13-2H]+;117.0696:[C9H11-2H]+;119.0852:[C9H11]+;121.1013:[C9H11+H]+H+;123.1178:[C9H15]+;131.0851:[C10H12-H]+;133.1007:[C10H12]+H+;136.1213:[C10H16]+;144.0913:[C11H14-2H]+;145.1008:[C11H14-H]+;147.1185:[C11H14]+H+;158.107:[C12H16-2H]+;159.1169:[C12H16-H]+;160.1199:[C12H16]+;161.0953:[C11H12O]+H+;171.1167:[C13H17-2H]+;173.1335:[C13H17]+;174.1391:[C13H17]+H+;175.1121:[C12H14O]+H+;175.1487:[C13H18]+H+;177.1282:[C12H14O+2H]+H+;193.1595:[C13H18O+2H]+H+;199.1477:[C15H19]+;200.1528:[C15H19]+H+;201.1633:[C15H19+H]+H+;217.1594:[C15H20O]+H+ UHFFFAOYSA LJSZMAJFLHJWJE 502.5885447604773 43.0179_37.3;81.0702_35.3;93.0707_48.0;95.0865_86.6;97.1022_46.6;105.0697_93.2;107.0859_233.1;117.0696_86.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;131.0851_93.2;133.1007_126.5;136.1213_32.0;144.0913_39.3;145.1008_36.6;147.1185_44.0;158.107_39.3;159.1169_999.0;160.1199_159.8;161.0953_32.6;171.1167_42.0;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 32 63 722 722_CNP0396468 0.8458915233712674 0.6855882346201972 InChI=1S/C15H22O2/c1-8(2)11-6-5-9(3)12-7-13(16)10(4)14(12)15(11)17/h9,11-12,15,17H,1,5-7H2,2-4H3 696.0;1144.0;1056.0;796.0;1256.0;1156.0;1056.0;696.0;1044.0;1144.0;1156.0;1539.0;1056.0;1439.0;796.0;1256.0;1056.0;1156.0;1044.0;1539.0;796.0;1492.0;696.0;1520.0;1320.0;1520.0;1420.0;1056.0;1156.0;1056.0;708.0;1056.0;808.0;696.0;1203.0;1103.0;1103.0;360.0 2 43.0179:[C]([C])=O;59.0481:[C]([C])[C][O];79.055:C(=[C])([C])[C]([C])[C];81.0702:[C]([C])[C]C(=[C])[C];91.0546:[C]([C])[C](C(=[C])[C])[C];92.0576:[C]([C])[C](C(=[C])[C])[C];93.0707:[C]([C])[C](C(=[C])[C])[C];95.0492:C=1([C])C([C][C][C]1)=O;95.0865:[C]([C][C][C])[C][C]=[C];97.1022:[C]([C][C][C])[C][C]=[C];105.0445:C=1([C])C([C][C]C1[C])=O;105.0697:[C]([C])[C]1[C][C]C([C])=[C]1;106.0406:C=1([C])C([C][C]C1[C])=O;107.0859:[C]([C])[C]1[C][C]C([C])=[C]1;111.0827:[C]([C])[C](C(=[C])[C])[C][O];119.0852:[C]([C][C][C])[C](C(=[C])[C])[C];121.1013:[C]([C][C][C])[C](C(=[C])[C])[C];123.1178:[C]([C][C][C])[C](C(=[C])[C])[C];125.0952:[C]([C][C][C])[C]([C]=[C])[C][O];133.1007:[C][C][C]([C])[C]1[C][C]C([C])=[C]1;135.08:[C]([C])([C])[C]1[C]C(C([C])=[C]1)=O;136.1213:[C]([C][C]([C])[C][C])[C]C(=[C])[C];137.0939:[C]([C])([C])[C]1[C]C(C([C])=[C]1)=O;145.1008:[C]1[C][C]([C])[C][C][C][C]1C(=[C])[C];147.1185:[C]1[C][C]([C])[C][C][C][C]1C(=[C])[C];159.1169:[C]1[C][C]([C])[C]([C])[C][C][C]1C(=[C])[C];160.1199:[C]1[C][C]([C])[C]([C])[C][C][C]1C(=[C])[C];161.0953:C(=[C])([C])[C][C]C1=C([C])C([C][C]1)=O;173.1335:[C]1[C][C]([C])[C]C(=[C][C])[C][C]1C(=[C])[C];174.1391:[C]1[C][C]([C])[C]C(=[C][C])[C][C]1C(=[C])[C];175.1121:[C]1[C][C]([C])[C]2[C]C(C([C])=C2[C][C]1)=O;175.1487:[C]1[C][C]([C])[C]C(=[C][C])[C][C]1C(=[C])[C];177.1282:[C]1[C][C]([C])[C]2[C]C(C([C])=C2[C][C]1)=O;193.1595:[C]1[C][C]([C])[C]C(=[C][C])[C]([C]1C(=[C])[C])[O];199.1477:[C]1[C][C]([C])[C]2[C][C]C([C])=C2[C][C]1C(=[C])[C];200.1528:[C]1[C][C]([C])[C]2[C][C]C([C])=C2[C][C]1C(=[C])[C];201.1633:[C]1[C][C]([C])[C]2[C][C]C([C])=C2[C][C]1C(=[C])[C];217.1594:[C]1[C][C]([C])[C]2[C]C(C([C])=C2[C][C]1C(=[C])[C])=O 234.161979944 CNP0259459 C15H22O2 43.0179:[C2H2O]+H+;59.0481:[C3H5O+H]+H+;79.055:[C6H7]+;81.0702:[C6H10-H]+;91.0546:[C7H9-2H]+;92.0576:[C7H9-H]+;93.0707:[C7H9]+;95.0492:[C6H6O]+H+;95.0865:[C7H11]+;97.1022:[C7H11+H]+H+;105.0445:[C7H6O-H]+;105.0697:[C8H10-H]+;106.0406:[C7H6O]+;107.0859:[C8H10]+H+;111.0827:[C7H12O-H]+;119.0852:[C9H13-2H]+;121.1013:[C9H13]+;123.1178:[C9H13+H]+H+;125.0952:[C8H13O]+;133.1007:[C10H14-H]+;135.08:[C9H12O-H]+;136.1213:[C10H17-H]+;137.0939:[C9H12O]+H+;145.1008:[C11H15-2H]+;147.1185:[C11H15]+;159.1169:[C12H17-2H]+;160.1199:[C12H17-H]+;161.0953:[C11H12O]+H+;173.1335:[C13H18-H]+;174.1391:[C13H18]+;175.1121:[C12H15O]+;175.1487:[C13H18]+H+;177.1282:[C12H15O+H]+H+;193.1595:[C13H20O]+H+;199.1477:[C15H20-H]+;200.1528:[C15H20]+;201.1633:[C15H20]+H+;217.1594:[C15H20O]+H+ UHFFFAOYSA MCNAURNYDFSEML 502.5738898183327 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0445_28.6;105.0697_93.2;106.0406_27.3;107.0859_233.1;111.0827_32.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;145.1008_36.6;147.1185_44.0;159.1169_999.0;160.1199_159.8;161.0953_32.6;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 38 63 722 722_CNP0259459 0.8461590530753811 0.6837486655408503 InChI=1S/C15H22O2/c1-9(2)11-5-6-15(4)12(7-11)10(3)13(16)8-14(15)17/h7,9,14,17H,5-6,8H2,1-4H3 696.0;1639.0;1244.0;796.0;1408.0;1308.0;1308.0;1656.0;796.0;696.0;1592.0;1592.0;1392.0;1392.0;1244.0;1044.0;1044.0;1044.0;1392.0;1592.0;1056.0;960.0;1256.0;1244.0;1044.0;1520.0;1420.0;1044.0;1156.0;1056.0;808.0;1056.0;1044.0;696.0;1203.0;1103.0;1103.0;360.0 2 43.0179:[C]([C])=O;59.0481:[C][C][C][O];79.055:[C][C]C(=[C])[C][C];81.0702:[C]([C])([C])C([C])=[C];91.0546:[C]1[C][C]=[C][C][C]1[C];92.0576:[C]1[C][C]=[C][C][C]1[C];93.0707:[C]1[C][C]=[C][C][C]1[C];95.0492:C([C])(=[C][C])C([C])=O;95.0865:[C][C]C(=[C])[C]([C])[C];97.1022:[C][C]C(=[C])[C]([C])[C];105.0697:[C]([C])([C])[C]=[C][C]=[C][C];106.0406:C([C])(=[C][C]([C])[C])[C]=O;107.0859:[C]([C])([C])[C]=[C][C]=[C][C];111.0827:[C]([C])=[C]C([C])([C])[C][O];117.0696:[C]1[C][C]=[C]C(=[C][C])[C]1[C];119.0852:[C]1[C][C]=[C]C(=[C][C])[C]1[C];121.1013:[C]([C])([C])C([C])=[C][C]=[C][C];123.1178:[C]([C]C(=[C])[C]([C])[C])[C][C];125.0952:[C]([C])=[C]C([C])([C])[C]([C])[O];133.1007:[C][C]C(=[C][C]=[C][C])[C]([C])[C];135.08:C1([C])=[C]C([C])([C])[C][C]C1=O;136.1213:[C]1[C]C(=[C][C][C]1[C])[C]([C])[C];137.0939:C1([C])=[C]C([C])([C])[C][C]C1=O;145.1008:[C]1[C]C(=[C]C(=[C][C])[C]1[C])[C][C];147.1185:[C]1[C]C(=[C]C(=[C][C])[C]1[C])[C][C];159.1169:[C]1[C]C(=[C][C]C1([C])[C][C])[C]([C])[C];160.1199:[C]1[C]C(=[C][C]C1([C])[C][C])[C]([C])[C];161.0953:[C]1[C][C]=[C]C(=C([C])C([C])=O)[C]1[C];173.1335:[C]1[C]C(=[C]C(=[C][C])C1([C])[C])[C]([C])[C];174.1391:[C]1[C]C(=[C]C(=[C][C])C1([C])[C])[C]([C])[C];175.1121:[C]1[C][C]=[C]C2=C([C])C([C][C]C12[C])=O;175.1487:[C]1[C]C(=[C]C(=[C][C])C1([C])[C])[C]([C])[C];177.1282:[C]1[C]C(=[C]C(=[C][C])C1([C])[C][O])[C][C];193.1595:[C]1[C]C(=[C]C(=[C][C])C1([C])[C][O])[C]([C])[C];199.1477:[C]1[C]C(=[C]C2=C([C])[C][C][C]C12[C])[C]([C])[C];200.1528:[C]1[C]C(=[C]C2=C([C])[C][C][C]C12[C])[C]([C])[C];201.1633:[C]1[C]C(=[C]C2=C([C])[C][C][C]C12[C])[C]([C])[C];217.1594:[C]1[C]C(=[C]C2=C([C])C([C][C]C12[C])=O)[C]([C])[C] 234.161979944 CNP0103296 C15H22O2 43.0179:[C2H2O]+H+;59.0481:[C3H4O+2H]+H+;79.055:[C6H9-2H]+;81.0702:[C6H10-H]+;91.0546:[C7H8-H]+;92.0576:[C7H8]+;93.0707:[C7H8]+H+;95.0492:[C6H6O]+H+;95.0865:[C7H12-H]+;97.1022:[C7H12]+H+;105.0697:[C8H11-2H]+;106.0406:[C7H8O-2H]+;107.0859:[C8H11]+;111.0827:[C7H10O]+H+;117.0696:[C9H11-2H]+;119.0852:[C9H11]+;121.1013:[C9H13]+;123.1178:[C9H15]+;125.0952:[C8H12O]+H+;133.1007:[C10H15-2H]+;135.08:[C9H10O]+H+;136.1213:[C10H15]+H+;137.0939:[C9H10O+2H]+H+;145.1008:[C11H15-2H]+;147.1185:[C11H15]+;159.1169:[C12H17-2H]+;160.1199:[C12H17-H]+;161.0953:[C11H13O]+;173.1335:[C13H18-H]+;174.1391:[C13H18]+;175.1121:[C12H13O+H]+H+;175.1487:[C13H18]+H+;177.1282:[C12H17O]+;193.1595:[C13H20O]+H+;199.1477:[C15H20-H]+;200.1528:[C15H20]+;201.1633:[C15H20]+H+;217.1594:[C15H20O]+H+ UHFFFAOYSA VYOQFQGGSXEVCX 501.2253844894612 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0697_93.2;106.0406_27.3;107.0859_233.1;111.0827_32.6;117.0696_86.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;145.1008_36.6;147.1185_44.0;159.1169_999.0;160.1199_159.8;161.0953_32.6;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 38 63 722 722_CNP0103296 0.845401573568 0.6831872863709113 InChI=1S/C15H22O2/c1-9(2)12-5-4-10(3)13-7-15(17)11(8-16)6-14(12)13/h6,9,12-14,16H,3-5,7-8H2,1-2H3 696.0;1592.0;1392.0;1244.0;1144.0;1044.0;1144.0;1044.0;1144.0;1156.0;1244.0;1056.0;1044.0;1492.0;1244.0;1044.0;1044.0;1392.0;1244.0;1044.0;696.0;1144.0;1408.0;1244.0;1144.0;696.0;1156.0;1056.0;808.0;1044.0;796.0;696.0;1303.0;1203.0;1103.0;360.0 2 43.0179:[C]([C])=O;79.055:[C][C]C(=[C])[C][C];81.0702:[C][C]C(=[C])[C][C];91.0546:[C]1[C]C(=[C])[C][C][C]1;92.0576:[C]1[C]C(=[C])[C][C][C]1;93.0707:[C]1[C]C(=[C])[C][C][C]1;95.0492:[C]1=[C][C][C][C]C1=O;95.0865:[C]([C][C]=[C])[C][C][C];97.1022:[C]([C][C]=[C])[C][C][C];105.0445:C1(=[C][C][C][C]C1=O)[C];105.0697:[C]1[C]C(=[C])[C]([C])[C][C]1;106.0406:C1(=[C][C][C][C]C1=O)[C];107.0859:[C]1[C]C(=[C])[C]([C])[C][C]1;111.0827:[C][C]C(=[C])[C][C][C]=O;119.0852:[C]1[C]C(=[C])[C][C][C]1[C][C];121.1013:[C]1[C]C(=[C])[C][C][C]1[C][C];123.1178:[C]([C][C]=[C])[C]([C]([C])[C])[C];125.0952:[C]([C])([C])[C][C][C]=[C][C][O];133.1007:[C]1[C]C(=[C])[C]([C])[C][C]1[C][C];135.08:[C]1[C]C(=[C])[C]([C][C]=O)[C][C]1;136.1213:[C]1[C]C(=[C])[C][C][C]1[C]([C])[C];137.0939:[C]1[C]C(=[C])[C]([C][C]=O)[C][C]1;147.1185:[C]1[C]C(=[C])[C]([C])[C]([C])[C]1[C][C];159.1169:[C]1[C]C(=[C])[C][C]([C]=[C])[C]1[C]([C])[C];160.1199:[C]1[C]C(=[C])[C][C]([C]=[C])[C]1[C]([C])[C];161.0953:[C]1[C]C(=[C])[C]2[C]C([C]=[C][C]2[C]1)=O;173.1335:[C]1[C]C(=[C])[C][C]([C]=[C][C])[C]1[C]([C])[C];174.1391:[C]1[C]C(=[C])[C][C]([C]=[C][C])[C]1[C]([C])[C];175.1121:[C]1[C]C(=[C])[C]2[C]C(C(=[C][C]2[C]1)[C])=O;175.1487:[C]1[C]C(=[C])[C]([C])[C]([C]=[C])[C]1[C]([C])[C];177.1282:[C]1[C]C(=[C])[C]([C][C]=O)[C][C]1[C]([C])[C];193.1595:[C]1[C]C(=[C])[C][C]([C]=[C][C][O])[C]1[C]([C])[C];199.1477:[C]1[C]C(=[C])[C]2[C][C]C(=[C][C]2[C]1[C]([C])[C])[C];200.1528:[C]1[C]C(=[C])[C]2[C][C]C(=[C][C]2[C]1[C]([C])[C])[C];201.1633:[C]1[C]C(=[C])[C]2[C][C]C(=[C][C]2[C]1[C]([C])[C])[C];217.1594:[C]1[C]C(=[C])[C]2[C]C(C(=[C][C]2[C]1[C]([C])[C])[C])=O 234.161979944 CNP0274970 C15H22O2 43.0179:[C2H2O]+H+;79.055:[C6H9-2H]+;81.0702:[C6H9]+;91.0546:[C7H9-2H]+;92.0576:[C7H9-H]+;93.0707:[C7H9]+;95.0492:[C6H5O+H]+H+;95.0865:[C7H11]+;97.1022:[C7H11+H]+H+;105.0445:[C7H6O-H]+;105.0697:[C8H11-2H]+;106.0406:[C7H6O]+;107.0859:[C8H11]+;111.0827:[C7H9O+H]+H+;119.0852:[C9H13-2H]+;121.1013:[C9H13]+;123.1178:[C9H15]+;125.0952:[C8H13O]+;133.1007:[C10H15-2H]+;135.08:[C9H11O]+;136.1213:[C10H16]+;137.0939:[C9H11O+H]+H+;147.1185:[C11H16-H]+;159.1169:[C12H17-2H]+;160.1199:[C12H17-H]+;161.0953:[C11H12O]+H+;173.1335:[C13H18-H]+;174.1391:[C13H18]+;175.1121:[C12H13O+H]+H+;175.1487:[C13H19]+;177.1282:[C12H18O-H]+;193.1595:[C13H20O]+H+;199.1477:[C15H21-2H]+;200.1528:[C15H21-H]+;201.1633:[C15H21]+;217.1594:[C15H20O]+H+ UHFFFAOYSA GFIMKBMHXOTRJW 500.8138626767283 43.0179_37.3;79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0445_28.6;105.0697_93.2;106.0406_27.3;107.0859_233.1;111.0827_32.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;147.1185_44.0;159.1169_999.0;160.1199_159.8;161.0953_32.6;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 36 63 722 722_CNP0274970 0.8445506922327481 0.6815162877246421 InChI=1S/C15H22O2/c1-10(2)11-4-6-15(3)7-5-14(17)12(9-16)13(15)8-11/h11,16H,1,4-9H2,2-3H3 696.0;1244.0;796.0;1508.0;1408.0;1492.0;796.0;696.0;1244.0;1144.0;1408.0;1392.0;1408.0;1308.0;1044.0;1392.0;1408.0;1044.0;960.0;1044.0;1244.0;1044.0;1244.0;1144.0;1044.0;696.0;1156.0;1056.0;708.0;1044.0;796.0;696.0;1303.0;1203.0;1103.0;360.0 2 43.0179:[C]([C])=O;79.055:[C][C][C]([C])[C]=[C];81.0702:C(=[C])([C])[C]([C])[C];92.0576:[C]1[C][C][C][C][C]1[C];93.0707:[C]1[C][C][C][C][C]1[C];95.0492:[C]([C][O])=[C][C]([C])[C];95.0865:[C][C][C]([C])C(=[C])[C];97.1022:[C][C][C]([C])C(=[C])[C];105.0445:[C]1[C]C([C]=[C][C]1[C])=O;106.0406:[C]1[C]C([C]=[C][C]1[C])=O;107.0859:[C]1[C][C][C][C]C1([C])[C];111.0827:[C]([C][O])=C([C])[C]([C])[C];119.0852:[C]1[C][C]([C][C][C]1[C])[C]=[C];121.1013:[C]1[C][C]([C][C][C]1[C])[C]=[C];123.1178:[C]([C][C]C(=[C])[C])[C]([C])[C];125.0952:[C]([C])C([C])([C])[C]=[C][C][O];133.1007:[C]1[C][C]([C][C]C1([C])[C])[C]=[C];135.08:[C]1[C]C([C]=C([C])C1([C])[C])=O;136.1213:[C]1[C][C]([C][C][C]1[C])C(=[C])[C];137.0939:[C]1[C][C][C]C(=[C][C][O])[C]1[C];145.1008:[C]1[C][C]([C]C(=[C])[C]1[C])C(=[C])[C];147.1185:[C]1[C][C]([C]C(=[C])[C]1[C])C(=[C])[C];158.107:[C]1[C][C]([C]C(=[C])C1([C])[C])C(=[C])[C];159.1169:[C]1[C][C]([C]C(=[C])C1([C])[C])C(=[C])[C];160.1199:[C]1[C][C]([C]C(=[C])C1([C])[C])C(=[C])[C];161.0953:[C]1[C][C][C]C2=[C]C([C][C]C12[C])=O;173.1335:[C]1[C][C]([C]C(=[C][C])C1([C])[C])C(=[C])[C];174.1391:[C]1[C][C]([C]C(=[C][C])C1([C])[C])C(=[C])[C];175.1121:[C]1[C][C][C]C2=C([C])C([C][C]C12[C])=O;175.1487:[C]1[C][C]([C]C(=[C])C1([C])[C][C])C(=[C])[C];177.1282:[C]1[C][C]([C]C(=[C][C][O])[C]1[C])C(=[C])[C];193.1595:[C]1[C][C]([C]C(=[C][C][O])C1([C])[C])C(=[C])[C];199.1477:[C]1[C][C]([C]C2=C([C])[C][C][C]C12[C])C(=[C])[C];200.1528:[C]1[C][C]([C]C2=C([C])[C][C][C]C12[C])C(=[C])[C];201.1633:[C]1[C][C]([C]C2=C([C])[C][C][C]C12[C])C(=[C])[C];217.1594:[C]1[C][C]([C]C2=C([C])C([C][C]C12[C])=O)C(=[C])[C] 234.161979944 CNP0124050 C15H22O2 43.0179:[C2H2O]+H+;79.055:[C6H9-2H]+;81.0702:[C6H10-H]+;92.0576:[C7H10-2H]+;93.0707:[C7H10-H]+;95.0492:[C6H8O-H]+;95.0865:[C7H12-H]+;97.1022:[C7H12]+H+;105.0445:[C7H7O-2H]+;106.0406:[C7H7O-H]+;107.0859:[C8H12-H]+;111.0827:[C7H10O]+H+;119.0852:[C9H12-H]+;121.1013:[C9H12]+H+;123.1178:[C9H15]+;125.0952:[C8H12O]+H+;133.1007:[C10H14-H]+;135.08:[C9H10O]+H+;136.1213:[C10H15]+H+;137.0939:[C9H13O]+;145.1008:[C11H15-2H]+;147.1185:[C11H15]+;158.107:[C12H16-2H]+;159.1169:[C12H16-H]+;160.1199:[C12H16]+;161.0953:[C11H13O]+;173.1335:[C13H18-H]+;174.1391:[C13H18]+;175.1121:[C12H15O]+;175.1487:[C13H19]+;177.1282:[C12H18O-H]+;193.1595:[C13H20O]+H+;199.1477:[C15H21-2H]+;200.1528:[C15H21-H]+;201.1633:[C15H21]+;217.1594:[C15H20O]+H+ UHFFFAOYSA MGKBQWITEFFDAG 499.58892874827217 43.0179_37.3;79.055_58.6;81.0702_35.3;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0445_28.6;106.0406_27.3;107.0859_233.1;111.0827_32.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;145.1008_36.6;147.1185_44.0;158.107_39.3;159.1169_999.0;160.1199_159.8;161.0953_32.6;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 36 63 722 722_CNP0124050 0.843775926583256 0.6814333996509193 InChI=1S/C15H22O2/c1-9-11-4-5-15(11,3)12-7-14(2,8-16)6-10(12)13(9)17/h10,12,16H,4-8H2,1-3H3 1044.0;696.0;1044.0;1044.0;1256.0;796.0;1244.0;696.0;1256.0;1244.0;1539.0;1144.0;1392.0;796.0;1492.0;1392.0;1492.0;1256.0;1539.0;1439.0;1144.0;1408.0;1639.0;1508.0;1308.0;1639.0;1520.0;1420.0;796.0;1144.0;1044.0;796.0;1044.0;696.0;1144.0;1303.0;1203.0;1103.0;360.0 2 43.0179:[C][C][O];59.0481:[C]([C])[C][O];79.055:[C]1[C]C(=[C])[C]1[C];81.0702:[C]1[C][C]([C])[C][C]1;92.0576:[C]1[C]C([C])([C][C]1)[C];93.0707:[C]1[C]C(=[C][C])[C]1[C];95.0492:[C]1[C][C]([C][C]1)[C][O];95.0865:[C]1[C]C(=[C][C])[C]1[C];97.1022:[C]1[C]C([C])([C][C]1)[C];105.0445:[C]1[C]C(=[C][C]=O)[C]1[C];105.0697:[C]1[C]C(=C([C])[C])[C]1[C];106.0406:[C]1[C]C(=[C][C]=O)[C]1[C];107.0859:[C]([C])=C([C])C([C])([C])[C];111.0827:[C]1[C]C([C])([C][C]1)[C][O];119.0852:[C]1[C]C(=[C][C])C1([C])[C][C];121.1013:[C]([C])=C([C])C([C])([C])[C][C];123.1178:[C]([C])=C([C])C([C])([C])[C][C];125.0952:[C]1([C]C([C])([C][C]1)[C])[C]=O;131.0851:[C]1[C]C2=C([C])[C][C][C]C12[C];133.1007:[C]1[C]C2=C([C])[C][C][C]C12[C];135.08:[C]1[C]C2=[C]C([C][C]C12[C])=O;137.0939:[C]([C])C([C]1[C][C]([C])[C][C]1)=O;144.0913:[C]1[C]C2=C([C])[C][C][C]([C])C12[C];145.1008:[C]1[C][C]C1([C])[C]2[C][C]([C])[C][C]2;147.1185:[C]1[C][C]C1([C])[C]2[C][C]([C])[C][C]2;158.107:[C]1[C]C2=C([C])[C][C]([C])[C]([C])C12[C];159.1169:[C]1[C][C]C1([C])[C]2[C]C([C])([C][C]2)[C];160.1199:[C]1[C][C]C1([C])[C]2[C]C([C])([C][C]2)[C];161.0953:[C]1[C]C2=C([C])C([C][C]([C])C12[C])=O;173.1335:[C]1[C]C(=[C][C])C1([C])[C]2[C][C]([C])[C][C]2;174.1391:[C]1[C]C(=[C][C])C1([C])[C]2[C][C]([C])[C][C]2;175.1121:[C]1[C]C2=C([C])C([C]([C])[C]([C])C12[C])=O;175.1487:[C]1[C]C(=[C][C])C1([C])[C]2[C][C]([C])[C][C]2;177.1282:[C]1[C]C2=C([C])C([C]([C])[C]([C])C12[C])=O;193.1595:[C]1[C]C(=[C])C1([C])[C]2[C]C([C])([C][C]2)[C][O];199.1477:[C]1[C]C2=C([C])[C][C]3[C]C([C])([C][C]3C12[C])[C];200.1528:[C]1[C]C2=C([C])[C][C]3[C]C([C])([C][C]3C12[C])[C];201.1633:[C]1[C]C2=C([C])[C][C]3[C]C([C])([C][C]3C12[C])[C];217.1594:[C]1[C]C2=C([C])C([C]3[C]C([C])([C][C]3C12[C])[C])=O 234.161979944 CNP0246011 C15H22O2 43.0179:[C2H3O]+;59.0481:[C3H6O]+H+;79.055:[C6H7]+;81.0702:[C6H8]+H+;92.0576:[C7H10-2H]+;93.0707:[C7H10-H]+;95.0492:[C6H9O-2H]+;95.0865:[C7H10]+H+;97.1022:[C7H10+2H]+H+;105.0445:[C7H7O-2H]+;105.0697:[C8H10-H]+;106.0406:[C7H7O-H]+;107.0859:[C8H11]+;111.0827:[C7H12O-H]+;119.0852:[C9H12-H]+;121.1013:[C9H13]+;123.1178:[C9H13+H]+H+;125.0952:[C8H10O+2H]+H+;131.0851:[C10H12-H]+;133.1007:[C10H12]+H+;135.08:[C9H9O+H]+H+;137.0939:[C9H11O+H]+H+;144.0913:[C11H14-2H]+;145.1008:[C11H15-2H]+;147.1185:[C11H15]+;158.107:[C12H16-2H]+;159.1169:[C12H17-2H]+;160.1199:[C12H17-H]+;161.0953:[C11H14O-H]+;173.1335:[C13H18-H]+;174.1391:[C13H18]+;175.1121:[C12H16O-H]+;175.1487:[C13H18]+H+;177.1282:[C12H16O]+H+;193.1595:[C13H19O+H]+H+;199.1477:[C15H21-2H]+;200.1528:[C15H21-H]+;201.1633:[C15H21]+;217.1594:[C15H20O]+H+ UHFFFAOYSA HPOGLDHHCCWZQO 499.5281672306048 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0445_28.6;105.0697_93.2;106.0406_27.3;107.0859_233.1;111.0827_32.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;131.0851_93.2;133.1007_126.5;135.08_34.6;137.0939_28.6;144.0913_39.3;145.1008_36.6;147.1185_44.0;158.107_39.3;159.1169_999.0;160.1199_159.8;161.0953_32.6;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 39 63 722 722_CNP0246011 0.8438467330263649 0.6792797440308533 InChI=1S/C15H22O2/c1-10(2)6-5-7-11(3)13-9-14(16)12(4)8-15(13)17/h6,8,13,15,17H,3,5,7,9H2,1-2,4H3 696.0;1144.0;1244.0;1044.0;896.0;796.0;1044.0;696.0;896.0;908.0;1244.0;808.0;1044.0;1044.0;1244.0;796.0;696.0;1144.0;1156.0;808.0;696.0;1044.0;1520.0;1156.0;1520.0;1420.0;708.0;1156.0;1056.0;972.0;1056.0;1044.0;696.0;1203.0;1103.0;1103.0;360.0 2 43.0179:[C]([C])=O;59.0481:[C]([C])[C][O];79.055:[C]([C])C(=[C])[C][C];81.0702:[C]([C])C(=[C])[C][C];92.0576:[C]([C][C][C]=[C])=[C][C];93.0707:[C]([C][C][C]=[C])=[C][C];95.0492:C(=[C])([C])[C][C][C]=O;95.0865:[C]([C][C][C]=[C])=[C][C];97.1022:[C]([C][C][C]=[C])=[C][C];105.0445:C1([C])=[C][C][C][C]C1=O;105.0697:[C]([C][C]C(=[C])[C])=[C][C];106.0406:C1([C])=[C][C][C][C]C1=O;107.0859:[C]([C][C]C(=[C])[C])=[C][C];111.0827:[C]([C])C(=[C])[C]([C])[C][O];119.0852:[C]([C][C]C(=[C])[C][C])=[C][C];121.1013:[C]([C][C]C(=[C])[C])=C([C])[C];123.1178:[C]([C][C]C(=[C])[C])=C([C])[C];125.0952:C(=[C])([C])[C][C]([C]=[C][C])[O];133.1007:[C]([C][C]C(=[C])[C][C])=C([C])[C];135.08:[C](=[C])[C]1[C]C(C([C])=[C][C]1)=O;136.1213:[C]([C][C]C(=[C])[C][C])=C([C])[C];137.0939:[C]([C])C(=[C])[C][C]([C]=[C][C])[O];145.1008:[C]([C][C]C(=[C])[C][C][C])=C([C])[C];147.1185:[C]([C][C]C(=[C])[C]([C])[C])=C([C])[C];159.1169:[C]([C][C]C(=[C])[C]([C])[C][C])=C([C])[C];160.1199:[C]([C][C]C(=[C])[C]([C])[C][C])=C([C])[C];161.0953:[C]([C])C(=[C])[C]1[C]C(C([C])=[C][C]1)=O;173.1335:[C]([C][C]C(=[C])[C][C][C]=[C][C])=C([C])[C];174.1391:[C]([C][C]C(=[C])[C][C][C]=[C][C])=C([C])[C];175.1121:[C][C][C]C(=[C])[C]1[C]C(C([C])=[C][C]1)=O;175.1487:[C]([C][C]C(=[C])[C][C][C]=[C][C])=C([C])[C];177.1282:[C]([C][C]C(=[C])[C][C]([C]=[C][C])[O])=[C][C];193.1595:[C]([C][C]C(=[C])[C][C]([C]=[C][C])[O])=C([C])[C];199.1477:[C]([C][C]C(=[C])[C]1[C][C]C([C])=[C][C]1)=C([C])[C];200.1528:[C]([C][C]C(=[C])[C]1[C][C]C([C])=[C][C]1)=C([C])[C];201.1633:[C]([C][C]C(=[C])[C]1[C][C]C([C])=[C][C]1)=C([C])[C];217.1594:[C]([C][C]C(=[C])[C]1[C]C(C([C])=[C][C]1)=O)=C([C])[C] 234.161979944 CNP0264151 C15H22O2 43.0179:[C2H2O]+H+;59.0481:[C3H5O+H]+H+;79.055:[C6H9-2H]+;81.0702:[C6H9]+;92.0576:[C7H10-2H]+;93.0707:[C7H10-H]+;95.0492:[C6H7O]+;95.0865:[C7H10]+H+;97.1022:[C7H10+2H]+H+;105.0445:[C7H7O-2H]+;105.0697:[C8H11-2H]+;106.0406:[C7H7O-H]+;107.0859:[C8H11]+;111.0827:[C7H11O]+;119.0852:[C9H13-2H]+;121.1013:[C9H14-H]+;123.1178:[C9H14]+H+;125.0952:[C8H11O+H]+H+;133.1007:[C10H14-H]+;135.08:[C9H9O+H]+H+;136.1213:[C10H16]+;137.0939:[C9H13O]+;145.1008:[C11H15-2H]+;147.1185:[C11H16-H]+;159.1169:[C12H17-2H]+;160.1199:[C12H17-H]+;161.0953:[C11H13O]+;173.1335:[C13H18-H]+;174.1391:[C13H18]+;175.1121:[C12H14O]+H+;175.1487:[C13H18]+H+;177.1282:[C12H17O]+;193.1595:[C13H20O]+H+;199.1477:[C15H20-H]+;200.1528:[C15H20]+;201.1633:[C15H20]+H+;217.1594:[C15H20O]+H+ UHFFFAOYSA OCULPYOOSGFLRB 497.9494191896538 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0445_28.6;105.0697_93.2;106.0406_27.3;107.0859_233.1;111.0827_32.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;145.1008_36.6;147.1185_44.0;159.1169_999.0;160.1199_159.8;161.0953_32.6;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 37 63 722 722_CNP0264151 0.8426269450516007 0.6789059501588769 InChI=1S/C15H22O2/c1-9(2)11-8-15(4)10(3)5-6-13(16)12(15)7-14(11)17/h7,10,13,16H,5-6,8H2,1-4H3 796.0;696.0;1492.0;1392.0;1903.0;1592.0;1492.0;796.0;1392.0;1592.0;1408.0;1520.0;1144.0;1320.0;1060.0;1156.0;1056.0;1256.0;960.0;1539.0;1156.0;1144.0;1156.0;796.0;1492.0;1639.0;1539.0;1439.0;1044.0;1520.0;1420.0;796.0;1320.0;696.0;960.0;1303.0;1203.0;1103.0;360.0 2 43.0179:[C]([C])[O];59.0481:[C]([C])[C][O];79.055:[C]([C])[C]([C])[C]=[C];81.0702:[C]([C])[C]([C])[C]=[C];91.0546:C([C])([C])=C([C])[C][C];92.0576:[C]([C])([C])[C]([C])[C]=[C];93.0707:[C]([C])([C])[C]([C])[C]=[C];95.0492:C([C])([C])=C([C])[C]=O;95.0865:[C]([C])([C])[C]([C])[C]=[C];97.1022:[C]([C])([C])[C]([C])[C]=[C];105.0445:[C]1[C][C]([C])[C]=[C]C1=O;105.0697:[C]1[C][C]([C])[C]([C])[C][C]1;106.0406:C([C])([C])=[C]C([C]=[C])=O;107.0859:[C]1[C][C]([C])[C]([C])[C][C]1;111.0827:C([C])([C])=C([C])C([C])=O;119.0852:[C]1[C][C]([C])[C]([C])C(=[C])[C]1;121.1013:[C]1[C][C]([C])[C]([C])C(=[C])[C]1;123.1178:[C]1[C][C]([C])[C]([C])C(=[C])[C]1;125.0952:[C]1[C][C]([C])[C]([C])[C][C]1[O];131.0851:C([C])([C])=C1[C][C]([C])[C]=[C][C]1;133.1007:[C]1[C][C]([C])C([C])([C])C(=[C])[C]1;135.08:[C]([C])=C1[C][C]([C])[C]=[C]C1=O;136.1213:[C]1[C][C]([C])C([C])([C])C(=[C])[C]1;137.0939:[C]1[C][C]([C])[C]([C])C(=[C])[C]1[O];147.1185:C([C])([C])=[C][C]C([C])([C][C])[C]=[C];158.107:C([C])([C])=C1[C]C([C])([C][C])[C]=[C][C]1;159.1169:C([C])([C])=C1[C]C([C])([C][C])[C]=[C][C]1;160.1199:C([C])([C])=C1[C]C([C])([C][C])[C]=[C][C]1;161.0953:[C]([C])=C1[C]C([C])([C][C])[C]=[C]C1=O;173.1335:[C]1[C][C]([C])C([C])([C][C]=C([C])[C])[C][C]1;174.1391:[C]1[C][C]([C])C([C])([C][C]=C([C])[C])[C][C]1;175.1121:C([C])([C])=C1[C]C([C])([C][C])[C]=[C]C1=O;175.1487:[C]1[C][C]([C])C([C])([C][C]=C([C])[C])[C][C]1;177.1282:C([C])([C])=C1[C]C([C])([C][C])[C]=[C]C1=O;193.1595:[C]1[C][C]([C])C([C])([C][C]=C([C])[C])[C][C]1[O];199.1477:[C]1[C][C]([C])C2([C])[C]C(=C([C])[C])[C][C]=C2[C]1;200.1528:[C]1[C][C]([C])C2([C])[C]C(=C([C])[C])[C][C]=C2[C]1;201.1633:[C]1[C][C]([C])C2([C])[C]C(=C([C])[C])[C][C]=C2[C]1;217.1594:[C]1[C][C]([C])C2([C])[C]C(=C([C])[C])C([C]=C2[C]1)=O 234.161979944 CNP0362760 C15H22O2 43.0179:[C2H4O-H]+;59.0481:[C3H6O]+H+;79.055:[C6H8-H]+;81.0702:[C6H8]+H+;91.0546:[C7H9-2H]+;92.0576:[C7H10-2H]+;93.0707:[C7H10-H]+;95.0492:[C6H8O-H]+;95.0865:[C7H10]+H+;97.1022:[C7H10+2H]+H+;105.0445:[C7H6O-H]+;105.0697:[C8H11-2H]+;106.0406:[C7H7O-H]+;107.0859:[C8H11]+;111.0827:[C7H9O+H]+H+;119.0852:[C9H12-H]+;121.1013:[C9H12]+H+;123.1178:[C9H12+2H]+H+;125.0952:[C8H13O]+;131.0851:[C10H12-H]+;133.1007:[C10H14-H]+;135.08:[C9H9O+H]+H+;136.1213:[C10H14+H]+H+;137.0939:[C9H14O-H]+;147.1185:[C11H16-H]+;158.107:[C12H16-2H]+;159.1169:[C12H16-H]+;160.1199:[C12H16]+;161.0953:[C11H13O]+;173.1335:[C13H19-2H]+;174.1391:[C13H19-H]+;175.1121:[C12H16O-H]+;175.1487:[C13H19]+;177.1282:[C12H16O]+H+;193.1595:[C13H21O]+;199.1477:[C15H21-2H]+;200.1528:[C15H21-H]+;201.1633:[C15H21]+;217.1594:[C15H20O]+H+ UHFFFAOYSA QGDQQZUIBMCIHH 497.67540771929424 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0445_28.6;105.0697_93.2;106.0406_27.3;107.0859_233.1;111.0827_32.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;131.0851_93.2;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;147.1185_44.0;158.107_39.3;159.1169_999.0;160.1199_159.8;161.0953_32.6;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 39 63 722 722_CNP0362760 0.8420051704207167 0.6788372878701199 InChI=1S/C15H22O2/c1-11-5-6-13(17)12(9-11)15(10-16)8-4-7-14(15,2)3/h5-6,9,16-17H,4,7-8,10H2,1-3H3 1044.0;1144.0;1572.0;1772.0;808.0;908.0;896.0;796.0;696.0;1772.0;448.0;908.0;796.0;1672.0;1572.0;1684.0;1572.0;1684.0;1244.0;1684.0;1572.0;1772.0;1572.0;1772.0;1672.0;1572.0;1044.0;1772.0;1572.0;1572.0;1044.0;1584.0;1244.0;1224.0;720.0;820.0;920.0;360.0 2 43.0179:[C][C][O];59.0481:[C]([C])[C][O];79.055:[c][c]c([C])[c][c];81.0702:[c][c]c([C])[c][c];91.0546:[c]1[c]c([C])[c][c][c]1;92.0576:[c]1[c]c([C])[c][c][c]1;95.0492:[c]1[c][c][c][c]c1[O];95.0865:[C]1[C][C][C]C1([C])[C];97.1022:[C]1[C][C][C]C1([C])[C];105.0697:[C]1[C][C][C]([c])C1([C])[C];106.0406:[c]1[c]c([C])[c][c]c1[O];107.0859:[C]1[C][C][C]([C])C1([C])[C];111.0827:[C]1[C][C][C]([C][O])[C]1[C];119.0852:[C]1[C][C][C]([c][c])C1([C])[C];121.1013:[C]1[C][C][C]([c][c])C1([C])[C];123.1178:[C]1[C][C]C([C])([c])C1([C])[C];125.0952:[C]1[C][C]C([C][O])([c])[C]1[C];133.1007:[C]1[C][C]C([C])([c][c])C1([C])[C];135.08:[c]1[c]c([C])[c]c(c1[O])[C][C];136.1213:[C]1[C][C]C([C])([c][c])C1([C])[C];137.0939:[C]1[C][C]C([C][O])([c][c])[C]1[C];145.1008:[C]1[C][C][C]([c][c][c][C])C1([C])[C];147.1185:[C]1[C][C][C]([c][c][c][C])C1([C])[C];158.107:[C]1[C][C][C]([c][c]c([C])[c])C1([C])[C];159.1169:[C]1[C][C][C]([c][c]c([C])[c])C1([C])[C];160.1199:[C]1[C][C][C]([c][c]c([C])[c])C1([C])[C];161.0953:[c]1[c]c([C])[c]c(c1[O])[C][C]([C])[C];171.1167:[c][c]c([C])[c][c][C]1[C][C][C]C1([C])[C];173.1335:[c][c]c([C])[c][c][C]1[C][C][C]C1([C])[C];174.1391:[c][c]c([C])[c][c][C]1[C][C][C]C1([C])[C];175.1121:[c]1[c]c([C])[c]c(c1[O])[C]C([C])([C])[C];175.1487:[C]1[C][C]C([C])([c][c]c([C])[c])C1([C])[C];177.1282:[c]1[c]c([C])[c]c(c1[O])[C]C([C])([C])[C];193.1595:[C]1[C][C]C([C][O])([c][c]c([C])[c])C1([C])[C];199.1477:[c]1[c]c([C])[c]c([c]1)C2([C][C][C]C2([C])[C])[C];200.1528:[c]1[c]c([C])[c]c([c]1)C2([C][C][C]C2([C])[C])[C];201.1633:[c]1[c]c([C])[c]c([c]1)C2([C][C][C]C2([C])[C])[C];217.1594:[c]1[c]c([C])[c]c(c1[O])C2([C][C][C]C2([C])[C])[C] 234.161979944 CNP0215657 C15H22O2 43.0179:[C2H3O]+;59.0481:[C3H5O+H]+H+;79.055:[C6H6]+H+;81.0702:[C6H6+2H]+H+;91.0546:[C7H5+H]+H+;92.0576:[C7H5+2H]+H+;95.0492:[C6H4O+2H]+H+;95.0865:[C7H12-H]+;97.1022:[C7H12]+H+;105.0697:[C8H11-2H]+;106.0406:[C7H7O-H]+;107.0859:[C8H13-2H]+;111.0827:[C7H12O-H]+;119.0852:[C9H12-H]+;121.1013:[C9H12]+H+;123.1178:[C9H13+H]+H+;125.0952:[C8H12O]+H+;133.1007:[C10H14-H]+;135.08:[C9H8O+2H]+H+;136.1213:[C10H14+H]+H+;137.0939:[C9H13O]+;145.1008:[C11H15-2H]+;147.1185:[C11H15]+;158.107:[C12H16-2H]+;159.1169:[C12H16-H]+;160.1199:[C12H16]+;161.0953:[C11H12O]+H+;171.1167:[C13H17-2H]+;173.1335:[C13H17]+;174.1391:[C13H17]+H+;175.1121:[C12H14O]+H+;175.1487:[C13H18]+H+;177.1282:[C12H14O+2H]+H+;193.1595:[C13H20O]+H+;199.1477:[C15H18]+H+;200.1528:[C15H18+H]+H+;201.1633:[C15H18+2H]+H+;217.1594:[C15H20O]+H+ UHFFFAOYSA RWRCROWOIGNRGD 497.62507448455966 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0697_93.2;106.0406_27.3;107.0859_233.1;111.0827_32.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;145.1008_36.6;147.1185_44.0;158.107_39.3;159.1169_999.0;160.1199_159.8;161.0953_32.6;171.1167_42.0;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 38 63 722 722_CNP0215657 0.8535881976094329 0.6788290668436404 InChI=1S/C15H22O2/c1-9-6-10-11(7-14(2,3)13(10)17)12(8-16)15(9)4-5-15/h10,13,16-17H,1,4-8H2,2-3H3 960.0;1144.0;796.0;696.0;1308.0;1308.0;1320.0;1392.0;1420.0;1756.0;1520.0;1320.0;1592.0;1320.0;960.0;1144.0;1044.0;1244.0;960.0;1256.0;1156.0;1044.0;1144.0;1144.0;1520.0;1044.0;1256.0;1156.0;1056.0;1056.0;1256.0;796.0;1244.0;1044.0;1044.0;1044.0;1144.0;1044.0;1060.0;720.0;820.0;920.0;360.0 2 43.0179:[C][C][O];59.0481:[C]([C])[C][O];79.055:[C]1[C][C]1C(=[C])[C];81.0702:[C]1[C][C]1C(=[C])[C];91.0546:[C]1[C]C1(C(=[C])[C])[C];92.0576:[C]1[C]C1(C(=[C])[C])[C];93.0707:[C]1[C]C([C])([C])[C][C]1;95.0492:C([C][O])(=[C])[C]([C])[C];95.0865:[C]1[C]C([C])([C])[C][C]1;97.1022:[C]([C])[C][C][C]([C])[C];103.0562:[C]1[C]C1(C(=[C])[C])[C][C];105.0697:[C]1[C]C1(C(=[C])[C])[C][C];106.0406:[C](=[C])[C][C][C]=[C][C][O];107.0859:[C]1([C])[C][C]C([C])([C])[C]1;111.0827:[C]1[C]C([C])([C])[C]([C]1)[O];115.054:[C]1[C]C12C(=[C])[C][C][C]=[C]2;117.0696:[C]1[C]C12C(=[C])[C][C][C]=[C]2;119.0852:[C]1[C]C12C(=[C])[C][C][C]=[C]2;125.0952:[C]1([C])[C][C]C([C])([C])[C]1[O];128.0619:[C]1[C]C12C(=[C])[C][C][C]=C2[C];129.0699:[C]1[C]C12C(=[C])[C][C][C]=C2[C];131.0851:[C]1[C]C12C(=[C])[C][C]C([C])=[C]2;133.1007:[C]1[C]C12C(=[C])[C][C]C([C])=[C]2;135.08:[C]1([C])C([C]C([C])([C])[C]1[O])=[C];136.1213:[C](=[C])[C][C]1[C][C]C([C])([C])[C]1;137.0939:[C]1([C])C([C]C([C])([C])[C]1[O])=[C];142.0756:[C]1[C]C12C(=[C])[C][C]C([C])=C2[C];143.0852:[C]1[C]C12C(=[C])[C][C]C([C])=C2[C];144.0913:[C]1[C]C12C(=[C])[C][C]C([C])=C2[C];145.1008:[C]1[C]C12C(=[C])[C][C]C([C])=C2[C];147.1185:[C]1[C]C12C(=[C])[C][C]C([C])=C2[C];161.0953:[C]1[C]C12C(=[C])[C][C]C([C])=C2[C][O];171.1167:[C]1[C]C12C(=[C])[C][C]C([C][C]([C])[C])=[C]2;173.1335:[C]1[C]C12C(=[C])[C][C]C([C][C]([C])[C])=[C]2;174.1391:[C]1[C]C12C(=[C])[C][C]C([C][C]([C])[C])=[C]2;175.1121:C1(=[C])[C][C]2C([C]C([C])([C])[C]2[O])=[C][C]1;175.1487:[C]1[C]C12C(=[C])[C][C]C([C][C]([C])[C])=[C]2;177.1282:[C]1[C][C]1[C]=C2[C]C([C])([C])[C]([C]2[C])[O];193.1595:[C]1[C][C]1C(=[C])[C][C]2[C][C]C([C])([C])[C]2[O];199.1477:[C]1[C]C12C(=[C])[C][C]3C([C]C([C])([C])[C]3)=C2[C];200.1528:[C]1[C]C12C(=[C])[C][C]3C([C]C([C])([C])[C]3)=C2[C];201.1633:[C]1[C]C12C(=[C])[C][C]3C([C]C([C])([C])[C]3)=C2[C];217.1594:[C]1[C]C12C(=[C])[C][C]3C([C]C([C])([C])[C]3[O])=C2[C] 234.161979944 CNP0110915 C15H22O2 43.0179:[C2H3O]+;59.0481:[C3H5O+H]+H+;79.055:[C6H8-H]+;81.0702:[C6H8]+H+;91.0546:[C7H7]+;92.0576:[C7H7]+H+;93.0707:[C7H9]+;95.0492:[C6H7O]+;95.0865:[C7H9+H]+H+;97.1022:[C7H11+H]+H+;103.0562:[C8H9-2H]+;105.0697:[C8H9]+;106.0406:[C7H8O-2H]+;107.0859:[C8H11]+;111.0827:[C7H11O]+;115.054:[C9H8-H]+;117.0696:[C9H8]+H+;119.0852:[C9H8+2H]+H+;125.0952:[C8H13O]+;128.0619:[C10H10-2H]+;129.0699:[C10H10-H]+;131.0851:[C10H11]+;133.1007:[C10H11+H]+H+;135.08:[C9H12O-H]+;136.1213:[C10H13+2H]+H+;137.0939:[C9H12O]+H+;142.0756:[C11H12-2H]+;143.0852:[C11H12-H]+;144.0913:[C11H12]+;145.1008:[C11H12]+H+;147.1185:[C11H12+2H]+H+;161.0953:[C11H14O-H]+;171.1167:[C13H17-2H]+;173.1335:[C13H17]+;174.1391:[C13H17]+H+;175.1121:[C12H15O]+;175.1487:[C13H17+H]+H+;177.1282:[C12H16O]+H+;193.1595:[C13H19O+H]+H+;199.1477:[C15H18]+H+;200.1528:[C15H18+H]+H+;201.1633:[C15H18+2H]+H+;217.1594:[C15H20O]+H+ UHFFFAOYSA ZVWRQSVBGORCLN 497.6190480199159 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;103.0562_34.6;105.0697_93.2;106.0406_27.3;107.0859_233.1;111.0827_32.6;115.054_79.9;117.0696_86.6;119.0852_193.1;125.0952_73.3;128.0619_51.3;129.0699_133.2;131.0851_93.2;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;142.0756_47.3;143.0852_38.0;144.0913_39.3;145.1008_36.6;147.1185_44.0;161.0953_32.6;171.1167_42.0;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 43 63 722 722_CNP0110915 0.8418356007265321 0.678030586898605 InChI=1S/C15H22O2/c1-11(2)5-4-6-12(3)14-8-7-13(10-16)9-15(14)17/h6-9,11,16-17H,4-5,10H2,1-3H3 1224.0;1572.0;1572.0;1672.0;1572.0;1572.0;896.0;796.0;696.0;708.0;1672.0;708.0;1572.0;1672.0;1772.0;1572.0;1224.0;1772.0;1672.0;1172.0;1224.0;1572.0;1784.0;1584.0;1772.0;1672.0;1572.0;796.0;1784.0;1584.0;1572.0;808.0;1572.0;1324.0;1224.0;720.0;820.0;920.0;360.0 2 43.0179:[c][C][O];79.055:[C]([C])=C([C])[c][c];81.0702:[C][C][C]=C([C])[c];91.0546:[C]([C])=C([C])[c][c][c];92.0576:[C]([C])=C([C])[c][c][c];93.0707:[C]([C])=C([C])[c][c][c];95.0492:[c]1[c][c][c]c([c]1)[O];95.0865:[C]([C][C]=[C][C])[C][C];97.1022:[C]([C][C]=[C][C])[C][C];105.0445:[c]1[c]c([c]c([c]1)[O])[C];105.0697:[C][C][C]=C([C])[c][c][c];106.0406:[c]1[c]c([c]c([c]1)[O])[C];107.0859:[C][C][C]=C([C])[c][c][c];111.0827:[C][C][C]=C([C])[c][c][O];119.0852:[C]([C][C]=C([C])[c][c])[C][C];121.1013:[C]([C][C]=C([C])[c][c])[C][C];123.1178:[C]([C][C]=C([C])[c])[C]([C])[C];125.0952:[C][C][C]=C([C])[c]c([c])[O];133.1007:[C]([C][C]=C([C])[c][c][c])[C][C];135.08:[c]1[c]c([c]c(c1[C][C])[O])[C];136.1213:[C]([C][C]=C([C])[c][c])[C]([C])[C];137.0939:[C]([C][C]=C([C])[c][c][O])[C][C];145.1008:[C]([C][C]=C([C])c([c])[c])[C]([C])[C];147.1185:[C]([C][C]=C([C])c([c])[c])[C]([C])[C];158.107:[C]([C][C]=C([C])[c][c][c][c])[C]([C])[C];159.1169:[C]([C][C]=C([C])[c][c][c][c])[C]([C])[C];160.1199:[C]([C][C]=C([C])[c][c][c][c])[C]([C])[C];161.0953:[C][C][C]=C([C])c1[c][c][c][c]c1[O];171.1167:[C]([C][C]=C([C])c([c][c])[c][c])[C]([C])[C];173.1335:[C]([C][C]=C([C])c([c][c])[c][c])[C]([C])[C];174.1391:[C]([C][C]=C([C])[c][c][c][c][c])[C]([C])[C];175.1121:[C][C][C]=C([C])c1[c][c]c([c]c1[O])[C];175.1487:[C]([C][C]=C([C])[c][c][c][c][c])[C]([C])[C];177.1282:[C]([C][C]=C([C])c([c])c([c])[O])[C]([C])[C];193.1595:[C]([C][C]=C([C])[c][c][c][c][C][O])[C]([C])[C];199.1477:[C]([C][C]=C([C])c1[c][c]c([c][c]1)[C])[C]([C])[C];200.1528:[C]([C][C]=C([C])c1[c][c]c([c][c]1)[C])[C]([C])[C];201.1633:[C]([C][C]=C([C])c1[c][c]c([c][c]1)[C])[C]([C])[C];217.1594:[C]([C][C]=C([C])c1[c][c]c([c]c1[O])[C])[C]([C])[C] 234.161979944 CNP0146949 C15H22O2 43.0179:[C2H3O]+;79.055:[C6H7]+;81.0702:[C6H8]+H+;91.0546:[C7H8-H]+;92.0576:[C7H8]+;93.0707:[C7H8]+H+;95.0492:[C6H4O+2H]+H+;95.0865:[C7H12-H]+;97.1022:[C7H12]+H+;105.0445:[C7H5O]+;105.0697:[C8H10-H]+;106.0406:[C7H5O]+H+;107.0859:[C8H10]+H+;111.0827:[C7H9O+H]+H+;119.0852:[C9H13-2H]+;121.1013:[C9H13]+;123.1178:[C9H15]+;125.0952:[C8H10O+2H]+H+;133.1007:[C10H14-H]+;135.08:[C9H8O+2H]+H+;136.1213:[C10H16]+;137.0939:[C9H13O]+;145.1008:[C11H15-2H]+;147.1185:[C11H15]+;158.107:[C12H16-2H]+;159.1169:[C12H16-H]+;160.1199:[C12H16]+;161.0953:[C11H11O+H]+H+;171.1167:[C13H17-2H]+;173.1335:[C13H17]+;174.1391:[C13H18]+;175.1121:[C12H13O+H]+H+;175.1487:[C13H18]+H+;177.1282:[C12H18O-H]+;193.1595:[C13H20O]+H+;199.1477:[C15H18]+H+;200.1528:[C15H18+H]+H+;201.1633:[C15H18+2H]+H+;217.1594:[C15H20O]+H+ UHFFFAOYSA NWPUHDAIOGMKFI 497.0337182962507 43.0179_37.3;79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0445_28.6;105.0697_93.2;106.0406_27.3;107.0859_233.1;111.0827_32.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;145.1008_36.6;147.1185_44.0;158.107_39.3;159.1169_999.0;160.1199_159.8;161.0953_32.6;171.1167_42.0;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 39 63 722 722_CNP0146949 0.8525451039836224 0.6769644406985076 InChI=1S/C15H22O2/c1-10-4-12(8-16)13(9-17)5-11-6-15(2,3)7-14(10)11/h4-5,8,10-11,14,17H,6-7,9H2,1-3H3 960.0;1244.0;1044.0;1508.0;1408.0;1256.0;796.0;696.0;1144.0;1044.0;1244.0;1144.0;1244.0;1044.0;796.0;1392.0;1156.0;1044.0;1060.0;1044.0;1144.0;1508.0;1256.0;1044.0;896.0;696.0;696.0;1044.0;796.0;796.0;896.0;1203.0;1103.0;1103.0;360.0 2 43.0179:[C][C][O];79.055:[C]1[C][C]([C])[C][C]1;81.0702:[C]1[C][C]([C])[C][C]1;92.0576:[C]1([C])[C][C]([C])[C][C]1;93.0707:[C]1([C])[C][C]([C])[C][C]1;95.0492:C(=[C])([C]=O)C(=[C])[C];95.0865:[C]1[C]C([C])([C])[C][C]1;97.1022:[C]1[C]C([C])([C])[C][C]1;105.0445:[C]([C])[C]=C([C]=O)[C]=[C];106.0406:[C]([C])[C]=C([C]=O)[C]=[C];107.0859:[C]1[C]C([C])([C])[C][C]1[C];111.0827:[C]([C])[C]=[C]C(=[C])[C][O];119.0852:[C]1([C]=[C])[C]C([C])([C])[C][C]1;121.1013:[C]1([C]=[C])[C]C([C])([C])[C][C]1;123.1178:[C]([C])[C]1[C]C([C])([C])[C][C]1;125.0952:[C]([C])[C][C]([C]=[C][C][O])[C];133.1007:[C]1([C]=[C][C])[C]C([C])([C])[C][C]1;135.08:[C]1([C])[C]=[C]C(=[C][C][C]1)[C][O];136.1213:[C]([C])[C]1[C]C([C])([C])[C][C]1[C];137.0939:[C]1([C]=[C][C][O])[C][C]([C])[C][C]1;147.1185:[C]([C])[C]1[C]C([C])([C])[C][C]1[C]=[C];159.1169:[C]([C])([C])[C]1[C]C([C])([C])[C][C]1[C]=[C];160.1199:[C]([C])[C]1[C]C([C])([C])[C][C]1[C]=[C][C];161.0953:[C]1([C])[C]=C([C]=O)[C]=[C][C]([C])[C]1[C];171.1167:[C]1([C])[C]=[C][C]=[C][C]2[C]C([C])([C])[C][C]12;173.1335:[C]1([C])[C]=[C][C]=[C][C]2[C]C([C])([C])[C][C]12;174.1391:[C]1([C])[C]=[C][C]=[C][C]2[C]C([C])([C])[C][C]12;175.1121:[C]1([C]=[C]C(=[C])[C]=O)[C]C([C])([C])[C][C]1;175.1487:[C]1([C])[C]=[C][C]=[C][C]2[C]C([C])([C])[C][C]12;177.1282:[C]([C])([C]=[C][C]=O)[C]1[C]C([C])([C])[C][C]1;193.1595:[C]1[C]=[C]C(=[C][C]2[C]C([C])([C])[C][C]12)[C][O];199.1477:[C]1([C])[C]=C([C])C(=[C][C]2[C]C([C])([C])[C][C]12)[C];200.1528:[C]1([C])[C]=C([C])C(=[C][C]2[C]C([C])([C])[C][C]12)[C];201.1633:[C]1([C])[C]=C([C])C(=[C][C]2[C]C([C])([C])[C][C]12)[C];217.1594:[C]1([C])[C]=C([C]=O)C(=[C][C]2[C]C([C])([C])[C][C]12)[C] 234.161979944 CNP0138081 C15H22O2 43.0179:[C2H3O]+;79.055:[C6H9-2H]+;81.0702:[C6H9]+;92.0576:[C7H10-2H]+;93.0707:[C7H10-H]+;95.0492:[C6H4O+2H]+H+;95.0865:[C7H12-H]+;97.1022:[C7H12]+H+;105.0445:[C7H6O-H]+;106.0406:[C7H6O]+;107.0859:[C8H13-2H]+;111.0827:[C7H9O+H]+H+;119.0852:[C9H13-2H]+;121.1013:[C9H13]+;123.1178:[C9H16-H]+;125.0952:[C8H12O]+H+;133.1007:[C10H14-H]+;135.08:[C9H11O]+;136.1213:[C10H17-H]+;137.0939:[C9H13O]+;147.1185:[C11H16-H]+;159.1169:[C12H17-2H]+;160.1199:[C12H18-2H]+;161.0953:[C11H13O]+;171.1167:[C13H17-2H]+;173.1335:[C13H17]+;174.1391:[C13H17]+H+;175.1121:[C12H14O]+H+;175.1487:[C13H17+H]+H+;177.1282:[C12H18O-H]+;193.1595:[C13H18O+2H]+H+;199.1477:[C15H20-H]+;200.1528:[C15H20]+;201.1633:[C15H20]+H+;217.1594:[C15H20O]+H+ UHFFFAOYSA VLSLDDINWGVCNM 496.2521744834476 43.0179_37.3;79.055_58.6;81.0702_35.3;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0445_28.6;106.0406_27.3;107.0859_233.1;111.0827_32.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;147.1185_44.0;159.1169_999.0;160.1199_159.8;161.0953_32.6;171.1167_42.0;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 35 63 722 722_CNP0138081 0.8415888979190741 0.6767388129184425 InChI=1S/C15H22O2/c1-11(2)5-4-6-12(3)14-8-7-13(10-16)9-15(14)17/h7-9,11,16-17H,3-6,10H2,1-2H3 1224.0;1572.0;1572.0;1672.0;1572.0;1572.0;896.0;796.0;696.0;708.0;1672.0;708.0;1572.0;1672.0;1772.0;1572.0;1224.0;1772.0;1672.0;1572.0;1224.0;1572.0;1784.0;1584.0;1772.0;1672.0;1572.0;796.0;1784.0;1584.0;1572.0;808.0;1572.0;1324.0;1224.0;720.0;820.0;920.0;360.0 2 43.0179:[c][C][O];79.055:[C]([C])C(=[C])[c][c];81.0702:[C][C][C]C(=[C])[c];91.0546:[C]([C])C(=[C])[c][c][c];92.0576:[C]([C])C(=[C])[c][c][c];93.0707:[C]([C])C(=[C])[c][c][c];95.0492:[c]1[c][c][c]c([c]1)[O];95.0865:[C]([C][C][C]=[C])[C][C];97.1022:[C]([C][C][C]=[C])[C][C];105.0445:[c]1[c]c([c]c([c]1)[O])[C];105.0697:[C][C][C]C(=[C])[c][c][c];106.0406:[c]1[c]c([c]c([c]1)[O])[C];107.0859:[C][C][C]C(=[C])[c][c][c];111.0827:[C][C][C]C(=[C])[c][c][O];119.0852:[C]([C][C]C(=[C])[c][c])[C][C];121.1013:[C]([C][C]C(=[C])[c][c])[C][C];123.1178:[C]([C][C]C(=[C])[c])[C]([C])[C];125.0952:[C][C][C]C(=[C])[c]c([c])[O];133.1007:[C]([C][C]C(=[C])[c][c][c])[C][C];135.08:[C]([C])C(=[C])c([c][c])c([c])[O];136.1213:[C]([C][C]C(=[C])[c][c])[C]([C])[C];137.0939:[C]([C][C]C(=[C])[c][c][O])[C][C];145.1008:[C]([C][C]C(=[C])c([c])[c])[C]([C])[C];147.1185:[C]([C][C]C(=[C])c([c])[c])[C]([C])[C];158.107:[C]([C][C]C(=[C])[c][c][c][c])[C]([C])[C];159.1169:[C]([C][C]C(=[C])[c][c][c][c])[C]([C])[C];160.1199:[C]([C][C]C(=[C])[c][c][c][c])[C]([C])[C];161.0953:[C][C][C]C(=[C])c1[c][c][c][c]c1[O];171.1167:[C]([C][C]C(=[C])c([c][c])[c][c])[C]([C])[C];173.1335:[C]([C][C]C(=[C])c([c][c])[c][c])[C]([C])[C];174.1391:[C]([C][C]C(=[C])[c][c][c][c][c])[C]([C])[C];175.1121:[C][C][C]C(=[C])c1[c][c]c([c]c1[O])[C];175.1487:[C]([C][C]C(=[C])[c][c][c][c][c])[C]([C])[C];177.1282:[C]([C][C]C(=[C])c([c])c([c])[O])[C]([C])[C];193.1595:[C]([C][C]C(=[C])[c][c][c][c][C][O])[C]([C])[C];199.1477:[C]([C][C]C(=[C])c1[c][c]c([c][c]1)[C])[C]([C])[C];200.1528:[C]([C][C]C(=[C])c1[c][c]c([c][c]1)[C])[C]([C])[C];201.1633:[C]([C][C]C(=[C])c1[c][c]c([c][c]1)[C])[C]([C])[C];217.1594:[C]([C][C]C(=[C])c1[c][c]c([c]c1[O])[C])[C]([C])[C] 234.161979944 CNP0286021 C15H22O2 43.0179:[C2H3O]+;79.055:[C6H7]+;81.0702:[C6H8]+H+;91.0546:[C7H8-H]+;92.0576:[C7H8]+;93.0707:[C7H8]+H+;95.0492:[C6H4O+2H]+H+;95.0865:[C7H12-H]+;97.1022:[C7H12]+H+;105.0445:[C7H5O]+;105.0697:[C8H10-H]+;106.0406:[C7H5O]+H+;107.0859:[C8H10]+H+;111.0827:[C7H9O+H]+H+;119.0852:[C9H13-2H]+;121.1013:[C9H13]+;123.1178:[C9H15]+;125.0952:[C8H10O+2H]+H+;133.1007:[C10H14-H]+;135.08:[C9H10O]+H+;136.1213:[C10H16]+;137.0939:[C9H13O]+;145.1008:[C11H15-2H]+;147.1185:[C11H15]+;158.107:[C12H16-2H]+;159.1169:[C12H16-H]+;160.1199:[C12H16]+;161.0953:[C11H11O+H]+H+;171.1167:[C13H17-2H]+;173.1335:[C13H17]+;174.1391:[C13H18]+;175.1121:[C12H13O+H]+H+;175.1487:[C13H18]+H+;177.1282:[C12H18O-H]+;193.1595:[C13H20O]+H+;199.1477:[C15H18]+H+;200.1528:[C15H18+H]+H+;201.1633:[C15H18+2H]+H+;217.1594:[C15H20O]+H+ UHFFFAOYSA JNLUDAPAVJCDDS 496.08677690899657 43.0179_37.3;79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0445_28.6;105.0697_93.2;106.0406_27.3;107.0859_233.1;111.0827_32.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;145.1008_36.6;147.1185_44.0;158.107_39.3;159.1169_999.0;160.1199_159.8;161.0953_32.6;171.1167_42.0;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 39 63 722 722_CNP0286021 0.8527323410116239 0.6765949335084517 InChI=1S/C15H22O2/c1-11(2)5-4-6-13(10-16)14-8-7-12(3)9-15(14)17/h5,7-9,13,16-17H,4,6,10H2,1-3H3 796.0;696.0;1572.0;1772.0;808.0;908.0;896.0;796.0;696.0;448.0;908.0;796.0;1672.0;1572.0;1684.0;1572.0;1772.0;1572.0;796.0;1684.0;1572.0;1784.0;1584.0;1772.0;1672.0;1572.0;708.0;1672.0;1572.0;972.0;1572.0;1172.0;1224.0;720.0;820.0;920.0;360.0 2 43.0179:[C][C][O];59.0481:[C]([C])[C][O];79.055:[c]([c]c([C])[c])[c];81.0702:[c]([c]c([C])[c])[c];91.0546:[c]1[c]c([C])[c][c][c]1;92.0576:[c]1[c]c([C])[c][c][c]1;95.0492:[c]1[c][c][c]c([c]1)[O];95.0865:[C]([C][C][C])=C([C])[C];97.1022:[C]([C][C][C])=C([C])[C];106.0406:[c]1[c]c([C])[c]c([c]1)[O];107.0859:[C]([C][C][C][C])=C([C])[C];111.0827:[C]([C][C][C][C][O])=[C][C];119.0852:[C]([C][C][C][c][c])=C([C])[C];121.1013:[C]([C][C][C][c][c])=C([C])[C];123.1178:[C]([C][C][C]([C])[c])=C([C])[C];125.0952:[C]([C][C][C]([C][O])[c])=[C][C];131.0851:[C]([C][C][C][c][c][c])=C([C])[C];133.1007:[C]([C][C][C][c][c][c])=C([C])[C];135.08:[c]1[c]c([C])[c]c(c1[C][C])[O];136.1213:[C]([C][C][C]([C])[c][c])=C([C])[C];137.0939:[C]([C])[C]([C][O])[c][c][c][c][C];145.1008:[C]([C][C][C]([C])[c][c][c])=C([C])[C];147.1185:[C]([C][C][C]([C])[c][c][c])=C([C])[C];158.107:[C]([C][C][C][c][c][c][c][C])=C([C])[C];159.1169:[C]([C][C][C][c][c][c][c][C])=C([C])[C];160.1199:[C]([C][C][C][c][c][c][c][C])=C([C])[C];161.0953:[C]([C])[C]([C])c1[c][c]c([C])[c]c1[O];173.1335:[C]([C][C][C][c][c][c]c([C])[c])=C([C])[C];174.1391:[C]([C][C][C][c][c][c]c([C])[c])=C([C])[C];175.1121:[C][C][C][C]([C])c1[c][c]c([C])[c]c1[O];175.1487:[C]([C][C][C][c][c][c]c([C])[c])=C([C])[C];177.1282:[C][C][C][C]([C])c1[c][c]c([C])[c]c1[O];193.1595:[C]([C][C][C]([C][O])[c][c][c][c][C])=C([C])[C];199.1477:[C]([C][C][C]([C])c1[c][c]c([C])[c][c]1)=C([C])[C];200.1528:[C]([C][C][C]([C])c1[c][c]c([C])[c][c]1)=C([C])[C];201.1633:[C]([C][C][C]([C])c1[c][c]c([C])[c][c]1)=C([C])[C];217.1594:[C]([C][C][C]([C])c1[c][c]c([C])[c]c1[O])=C([C])[C] 234.161979944 CNP0125262 C15H22O2 43.0179:[C2H4O-H]+;59.0481:[C3H6O]+H+;79.055:[C6H6]+H+;81.0702:[C6H6+2H]+H+;91.0546:[C7H5+H]+H+;92.0576:[C7H5+2H]+H+;95.0492:[C6H4O+2H]+H+;95.0865:[C7H12-H]+;97.1022:[C7H12]+H+;106.0406:[C7H7O-H]+;107.0859:[C8H13-2H]+;111.0827:[C7H12O-H]+;119.0852:[C9H12-H]+;121.1013:[C9H12]+H+;123.1178:[C9H13+H]+H+;125.0952:[C8H12O]+H+;131.0851:[C10H13-2H]+;133.1007:[C10H13]+;135.08:[C9H9O+H]+H+;136.1213:[C10H14+H]+H+;137.0939:[C9H13O]+;145.1008:[C11H15-2H]+;147.1185:[C11H15]+;158.107:[C12H16-2H]+;159.1169:[C12H16-H]+;160.1199:[C12H16]+;161.0953:[C11H13O]+;173.1335:[C13H18-H]+;174.1391:[C13H18]+;175.1121:[C12H14O]+H+;175.1487:[C13H18]+H+;177.1282:[C12H14O+2H]+H+;193.1595:[C13H20O]+H+;199.1477:[C15H18]+H+;200.1528:[C15H18+H]+H+;201.1633:[C15H18+2H]+H+;217.1594:[C15H20O]+H+ UHFFFAOYSA FLGIEMGUCORVEU 495.981305386744 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;106.0406_27.3;107.0859_233.1;111.0827_32.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;131.0851_93.2;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;145.1008_36.6;147.1185_44.0;158.107_39.3;159.1169_999.0;160.1199_159.8;161.0953_32.6;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 37 63 722 722_CNP0125262 0.8515749140651067 0.676586098202863 InChI=1S/C15H22O2/c1-9-4-7-15-10(2)11(13(16)17)8-14(15,3)6-5-12(9)15/h8-10,12H,4-7H2,1-3H3,(H,16,17) 1520.0;1592.0;1392.0;1592.0;1492.0;1392.0;1392.0;1492.0;1244.0;1044.0;1144.0;1144.0;1044.0;696.0;1244.0;1144.0;1044.0;1244.0;1144.0;1044.0;1056.0;896.0;696.0;696.0;1056.0;696.0;1256.0;1639.0;1103.0;1103.0;1203.0;360.0 2 43.0179:[C]([C])=O;79.055:[C]1[C][C]([C])[C][C]1;81.0702:[C]1[C][C]([C])[C][C]1;92.0576:[C]1[C][C][C]([C])[C]1[C];93.0707:[C]1[C][C][C]([C])[C]1[C];95.0865:[C]([C])([C])[C]([C])[C][C];97.1022:[C]([C][C][C][C])[C][C];107.0859:[C]1[C][C][C]([C][C])[C]1[C];119.0852:[C]1[C][C]2[C][C][C][C]2[C]1[C];121.1013:[C]1[C][C]2[C][C][C][C]2[C]1[C];123.1178:[C]1[C][C]2[C][C][C][C]2[C]1[C];131.0851:[C]1[C][C][C]2[C]([C])[C]=[C]C12[C];133.1007:[C]1[C][C][C]2[C]([C])[C]=[C]C12[C];136.1213:[C]1[C][C]2[C]([C])[C][C][C]2[C]1[C];144.0913:[C]1[C][C]C2([C])[C]([C])[C]=[C]C12[C];145.1008:[C]1[C][C]C2([C])[C]([C])[C]=[C]C12[C];147.1185:[C]1[C][C]C2([C])[C]([C])[C]=[C]C12[C];158.107:[C]1[C][C]C2([C][C])[C]([C])[C]=[C]C12[C];159.1169:[C]1[C][C]C2([C][C])[C]([C])[C]=[C]C12[C];160.1199:[C]1[C][C]C2([C][C])[C]([C])[C]=[C]C12[C];161.0953:[C]1[C][C][C]2[C]([C])C(=[C]C12[C])[C]=O;171.1167:[C]1[C][C]2[C][C][C]C32[C]([C])[C]=[C]C13[C];173.1335:[C]1[C][C]2[C][C][C]C32[C]([C])[C]=[C]C13[C];174.1391:[C]1[C][C]2[C][C][C]C32[C]([C])[C]=[C]C13[C];175.1121:[C]1[C][C]C2([C])[C]([C])C(=[C]C12[C])[C]=O;175.1487:[C]1[C][C]2[C]([C])[C][C]C32[C]([C])[C]=[C][C]13;177.1282:[C]1[C][C]C2([C])[C]([C])C(=[C]C12[C])[C]=O;193.1595:[C]1[C][C]C2([C][C])[C]([C])C(=[C]C12[C])[C][O];199.1477:[C]1[C][C]2[C]([C])[C][C]C32[C]([C])C(=[C]C13[C])[C];200.1528:[C]1[C][C]2[C]([C])[C][C]C32[C]([C])C(=[C]C13[C])[C];201.1633:[C]1[C][C]2[C]([C])[C][C]C32[C]([C])C(=[C]C13[C])[C];217.1594:[C]1[C][C]2[C]([C])[C][C]C32[C]([C])C(=[C]C13[C])[C]=O 234.161979944 CNP0192811 C15H22O2 43.0179:[C2O+2H]+H+;79.055:[C6H9-2H]+;81.0702:[C6H9]+;92.0576:[C7H10-2H]+;93.0707:[C7H10-H]+;95.0865:[C7H11]+;97.1022:[C7H12]+H+;107.0859:[C8H12-H]+;119.0852:[C9H13-2H]+;121.1013:[C9H13]+;123.1178:[C9H13+H]+H+;131.0851:[C10H12-H]+;133.1007:[C10H12]+H+;136.1213:[C10H16]+;144.0913:[C11H14-2H]+;145.1008:[C11H14-H]+;147.1185:[C11H14]+H+;158.107:[C12H16-2H]+;159.1169:[C12H16-H]+;160.1199:[C12H16]+;161.0953:[C11H12O]+H+;171.1167:[C13H17-2H]+;173.1335:[C13H17]+;174.1391:[C13H17]+H+;175.1121:[C12H14O]+H+;175.1487:[C13H18]+H+;177.1282:[C12H14O+2H]+H+;193.1595:[C13H18O+2H]+H+;199.1477:[C15H19]+;200.1528:[C15H19]+H+;201.1633:[C15H19+H]+H+;217.1594:[C15H20O]+H+ UHFFFAOYSA CHNBWELDSKEAGB 495.974828621722 43.0179_37.3;79.055_58.6;81.0702_35.3;92.0576_36.0;93.0707_48.0;95.0865_86.6;97.1022_46.6;107.0859_233.1;119.0852_193.1;121.1013_46.0;123.1178_86.6;131.0851_93.2;133.1007_126.5;136.1213_32.0;144.0913_39.3;145.1008_36.6;147.1185_44.0;158.107_39.3;159.1169_999.0;160.1199_159.8;161.0953_32.6;171.1167_42.0;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 32 63 722 722_CNP0192811 0.8410796365625046 0.6764686134194607 InChI=1S/C15H22O2/c1-10-4-5-14(17)15(3)7-6-12(8-13(10)15)11(2)9-16/h4,9,12-14,17H,2,5-8H2,1,3H3 796.0;1060.0;1244.0;1044.0;1639.0;1244.0;796.0;1044.0;1144.0;1156.0;1056.0;696.0;1156.0;1044.0;1144.0;696.0;1156.0;1044.0;1044.0;796.0;1156.0;908.0;808.0;1156.0;1244.0;1144.0;1044.0;1044.0;960.0;896.0;1203.0;1103.0;1103.0;360.0 2 43.0179:[C]([C])[O];59.0481:[C]([C])[C][O];79.055:[C][C][C]([C])[C]=[C];81.0702:[C][C][C]([C])[C]=[C];92.0576:[C][C][C]([C])C(=[C])[C];93.0707:[C]1[C][C][C][C][C]1[C];95.0492:C(=[C])([C]=O)[C]([C])[C];95.0865:[C]1[C][C][C][C][C]1[C];97.1022:[C]1[C][C][C][C][C]1[C];105.0697:[C]1[C]=C([C])[C][C]([C])[C]1;107.0859:[C]1[C]=C([C])[C][C]([C])[C]1;111.0827:[C][C][C]([C])C(=[C])[C]=O;119.0852:[C]1[C]=C([C])[C]C([C])([C])[C]1;121.1013:[C]1[C][C]([C][C][C]1[C])[C]=[C];123.1178:[C]1[C][C]([C][C][C]1[C])[C]=[C];125.0952:[C]1[C]=C([C])[C][C]([C])[C]1[O];133.1007:[C]1[C]=C([C])[C]([C])C([C])([C])[C]1;135.08:C([C])(=[C])[C][C][C]C(=[C])[C]=O;136.1213:[C]1[C][C][C][C](C([C])=[C])[C]1[C];137.0939:[C]1[C]=C([C])[C]C([C])([C])[C]1[O];147.1185:[C]1[C]=C([C])[C]([C])C([C])([C][C])[C]1;159.1169:[C]1[C]=C([C])[C]2[C][C][C][C]C2([C])[C]1;160.1199:[C]1[C]=C([C])[C]2[C][C][C][C]C2([C])[C]1;161.0953:[C]1[C][C]([C][C]C1([C])[C])C(=[C])[C]=O;173.1335:[C][C]=C([C])[C]1[C][C]([C][C][C]1[C])[C]=[C];174.1391:[C][C]=C([C])[C]1[C][C]([C][C][C]1[C])[C]=[C];175.1121:[C]1[C][C]([C][C]([C]=[C])[C]1[C])C(=[C])[C]=O;175.1487:[C][C]=C([C])[C]1[C][C]([C][C][C]1[C])[C]=[C];177.1282:[C]1[C][C]([C][C]([C][C])[C]1[C])C(=[C])[C]=O;193.1595:[C]1[C]=[C][C]2[C][C]([C][C]C2([C])[C]1[O])[C]=[C];199.1477:[C]1[C]=C([C])[C]2[C][C]([C][C]C2([C])[C]1)C(=[C])[C];200.1528:[C]1[C]=C([C])[C]2[C][C]([C][C]C2([C])[C]1)C(=[C])[C];201.1633:[C]1[C]=C([C])[C]2[C][C]([C][C]C2([C])[C]1)C(=[C])[C];217.1594:[C]1[C]=C([C])[C]2[C][C]([C][C]C2([C])[C]1)C(=[C])[C]=O 234.161979944 CNP0226151 C15H22O2 43.0179:[C2H4O-H]+;59.0481:[C3H5O+H]+H+;79.055:[C6H9-2H]+;81.0702:[C6H9]+;92.0576:[C7H10-2H]+;93.0707:[C7H11-2H]+;95.0492:[C6H8O-H]+;95.0865:[C7H11]+;97.1022:[C7H11+H]+H+;105.0697:[C8H10-H]+;107.0859:[C8H10]+H+;111.0827:[C7H10O]+H+;119.0852:[C9H12-H]+;121.1013:[C9H13]+;123.1178:[C9H13+H]+H+;125.0952:[C8H12O]+H+;133.1007:[C10H14-H]+;135.08:[C9H11O]+;136.1213:[C10H15]+H+;137.0939:[C9H14O-H]+;147.1185:[C11H16-H]+;159.1169:[C12H17-2H]+;160.1199:[C12H17-H]+;161.0953:[C11H14O-H]+;173.1335:[C13H19-2H]+;174.1391:[C13H19-H]+;175.1121:[C12H15O]+;175.1487:[C13H19]+;177.1282:[C12H17O]+;193.1595:[C13H18O+2H]+H+;199.1477:[C15H20-H]+;200.1528:[C15H20]+;201.1633:[C15H20]+H+;217.1594:[C15H20O]+H+ UHFFFAOYSA IOLGAVDNADBNOJ 495.8887058127132 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0697_93.2;107.0859_233.1;111.0827_32.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;147.1185_44.0;159.1169_999.0;160.1199_159.8;161.0953_32.6;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 34 63 722 722_CNP0226151 0.8403135621094155 0.6764686134194607 InChI=1S/C15H22O2/c1-10(9-16)12-5-6-13-14(17)7-4-11(2)15(13,3)8-12/h4,9,12-14,17H,1,5-8H2,2-3H3 796.0;1060.0;1244.0;1044.0;1639.0;1244.0;796.0;1044.0;1144.0;1156.0;1056.0;696.0;1156.0;1044.0;1144.0;696.0;1156.0;1044.0;1044.0;796.0;1156.0;908.0;808.0;1156.0;1244.0;1144.0;1044.0;1044.0;960.0;896.0;1203.0;1103.0;1103.0;360.0 2 43.0179:[C]([C])[O];59.0481:[C]([C])[C][O];79.055:[C][C][C]([C])[C]=[C];81.0702:[C][C][C]([C])[C]=[C];92.0576:[C][C][C]([C])C(=[C])[C];93.0707:[C]1[C][C][C][C]([C])[C]1;95.0492:C(=[C])([C]=O)[C]([C])[C];95.0865:[C]1[C][C][C][C]([C])[C]1;97.1022:[C]1[C][C][C][C]([C])[C]1;105.0697:[C]1[C]=C([C])[C]([C])[C][C]1;107.0859:[C]1[C]=C([C])[C]([C])[C][C]1;111.0827:[C][C][C]([C])C(=[C])[C]=O;119.0852:[C]1[C]=C([C])[C]([C])[C]([C])[C]1;121.1013:[C]1[C][C]([C][C]([C])[C]1)[C]=[C];123.1178:[C]1[C][C]([C][C]([C])[C]1)[C]=[C];125.0952:[C]1[C]=C([C])[C]([C])[C][C]1[O];133.1007:[C]1[C]=C([C])C([C])([C])[C]([C])[C]1;135.08:[C]1[C][C]([C][C][C]1)C(=[C])[C]=O;136.1213:[C]1[C][C][C]C([C])(C([C])=[C])[C]1;137.0939:[C]1[C]=C([C])[C]([C])[C]([C])[C]1[O];147.1185:[C]([C])[C]1[C][C][C]=C([C])C1([C])[C];159.1169:[C]1[C][C][C]C2([C])C([C])=[C][C][C][C]12;160.1199:[C]1[C][C][C]C2([C])C([C])=[C][C][C][C]12;161.0953:[C]1[C][C]([C][C]([C])[C]1[C])C(=[C])[C]=O;173.1335:[C]1[C][C]([C]C([C])(C([C])=[C][C])[C]1)[C]=[C];174.1391:[C]1[C][C]([C]C([C])(C([C])=[C][C])[C]1)[C]=[C];175.1121:[C]1[C][C]([C]C([C])([C]=[C])[C]1)C(=[C])[C]=O;175.1487:[C]1[C][C]([C]C([C])(C([C])=[C][C])[C]1)[C]=[C];177.1282:[C]1[C][C]([C]C([C])([C][C])[C]1)C(=[C])[C]=O;193.1595:[C]1[C][C]([C]C2([C])[C]=[C][C][C]([C]12)[O])[C]=[C];199.1477:[C]1[C][C]([C]C2([C])C([C])=[C][C][C][C]12)C(=[C])[C];200.1528:[C]1[C][C]([C]C2([C])C([C])=[C][C][C][C]12)C(=[C])[C];201.1633:[C]1[C][C]([C]C2([C])C([C])=[C][C][C][C]12)C(=[C])[C];217.1594:[C]1[C][C]([C]C2([C])C([C])=[C][C][C][C]12)C(=[C])[C]=O 234.161979944 CNP0423784 C15H22O2 43.0179:[C2H4O-H]+;59.0481:[C3H5O+H]+H+;79.055:[C6H9-2H]+;81.0702:[C6H9]+;92.0576:[C7H10-2H]+;93.0707:[C7H11-2H]+;95.0492:[C6H8O-H]+;95.0865:[C7H11]+;97.1022:[C7H11+H]+H+;105.0697:[C8H10-H]+;107.0859:[C8H10]+H+;111.0827:[C7H10O]+H+;119.0852:[C9H12-H]+;121.1013:[C9H13]+;123.1178:[C9H13+H]+H+;125.0952:[C8H12O]+H+;133.1007:[C10H14-H]+;135.08:[C9H11O]+;136.1213:[C10H15]+H+;137.0939:[C9H14O-H]+;147.1185:[C11H16-H]+;159.1169:[C12H17-2H]+;160.1199:[C12H17-H]+;161.0953:[C11H14O-H]+;173.1335:[C13H19-2H]+;174.1391:[C13H19-H]+;175.1121:[C12H15O]+;175.1487:[C13H19]+;177.1282:[C12H17O]+;193.1595:[C13H18O+2H]+H+;199.1477:[C15H20-H]+;200.1528:[C15H20]+;201.1633:[C15H20]+H+;217.1594:[C15H20O]+H+ UHFFFAOYSA APFCIEMISOFDGI 495.8887058127132 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0697_93.2;107.0859_233.1;111.0827_32.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;147.1185_44.0;159.1169_999.0;160.1199_159.8;161.0953_32.6;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 34 63 722 722_CNP0423784 0.8403135621094155 0.6758679086270714 InChI=1S/C15H22O2/c1-14(2)4-5-15(3)7-9-6-11(17)10(8-16)12(9)13(14)15/h9,13,16H,4-8H2,1-3H3 696.0;1656.0;1492.0;1856.0;1756.0;1244.0;1144.0;1044.0;1144.0;1156.0;1856.0;1056.0;1244.0;1392.0;1856.0;1656.0;796.0;1392.0;1408.0;1144.0;1408.0;1392.0;1408.0;1244.0;1144.0;1044.0;1044.0;1156.0;1056.0;1044.0;1044.0;1044.0;696.0;1303.0;1203.0;1103.0;360.0 2 43.0179:[C]([C])=O;79.055:[C]1[C][C]([C])[C][C]1;81.0702:[C]([C])[C][C]([C])[C];91.0546:[C]1([C])[C][C]([C])[C][C]1;92.0576:[C]1([C])[C][C]([C])[C][C]1;93.0707:[C]1[C][C]([C])[C][C]1[C];95.0492:[C]1([C]C([C]=[C]1)=O)[C];95.0865:[C]1[C][C]([C])[C][C]1[C];97.1022:[C]1[C][C]([C])[C][C]1[C];105.0445:[C]1([C]C(C([C])=[C]1)=O)[C];105.0697:[C]([C])C1([C])[C][C][C][C]1;106.0406:[C]1([C]C(C([C])=[C]1)=O)[C];107.0859:[C]1[C][C]([C])[C]C1([C])[C];111.0827:[C]([C][C]=O)[C][C]([C])[C];119.0852:[C]1[C][C]([C])[C]([C]1)[C]([C])[C];121.1013:[C]1[C][C]([C])[C]([C]1)[C]([C])[C];123.1178:[C]1[C]C([C])([C])[C]C1([C])[C];125.0952:[C]([C][O])=[C][C]C([C])([C])[C];133.1007:[C]1[C][C]([C])[C]2[C][C][C]C12[C];135.08:[C]12[C]C([C]=C1[C][C]([C])[C]2)=O;136.1213:[C]1[C][C]([C])[C]2[C][C][C]C12[C];137.0939:[C]1([C])[C][C]([C])[C]C1=[C][C][O];147.1185:[C]1[C][C]([C])[C]2[C][C]([C])[C]C12[C];158.107:[C]1[C]C([C])([C])[C]2C([C][C]C12[C])=[C];159.1169:[C]1[C]C([C])([C])[C]2C([C][C]C12[C])=[C];160.1199:[C]1[C]C([C])([C])[C]2C([C][C]C12[C])=[C];161.0953:[C]([C])C1([C])[C][C]2[C]C([C]=C2[C]1)=O;173.1335:[C]1[C]C([C])([C])[C]2C([C][C]C12[C])=[C][C];174.1391:[C]1[C]C([C])([C])[C]2C([C][C]C12[C])=[C][C];175.1121:[C]12[C]C([C]=C1[C]([C]([C])[C])[C]([C])[C]2)=O;175.1487:[C]1[C]C([C])([C])[C]2C([C]([C])[C]C12[C])=[C];177.1282:[C]1[C][C]([C])[C]2C([C][C]C12[C])=[C][C][O];193.1595:[C]1[C]C([C])([C])[C]2C([C][C]C12[C])=[C][C][O];199.1477:[C]1[C]C([C])([C])[C]2C=3[C]([C][C]C3[C])[C]C12[C];200.1528:[C]1[C]C([C])([C])[C]2C=3[C]([C][C]C3[C])[C]C12[C];201.1633:[C]1[C]C([C])([C])[C]2C=3[C]([C][C]C3[C])[C]C12[C];217.1594:[C]1[C]C([C])([C])[C]2C=3[C]([C]C(C3[C])=O)[C]C12[C] 234.161979944 CNP0304589 C15H22O2 43.0179:[C2H2O]+H+;79.055:[C6H7]+;81.0702:[C6H10-H]+;91.0546:[C7H9-2H]+;92.0576:[C7H9-H]+;93.0707:[C7H11-2H]+;95.0492:[C6H5O+H]+H+;95.0865:[C7H11]+;97.1022:[C7H11+H]+H+;105.0445:[C7H6O-H]+;105.0697:[C8H11-2H]+;106.0406:[C7H6O]+;107.0859:[C8H13-2H]+;111.0827:[C7H10O]+H+;119.0852:[C9H13-2H]+;121.1013:[C9H13]+;123.1178:[C9H16-H]+;125.0952:[C8H12O]+H+;133.1007:[C10H14-H]+;135.08:[C9H9O+H]+H+;136.1213:[C10H14+H]+H+;137.0939:[C9H12O]+H+;147.1185:[C11H16-H]+;158.107:[C12H16-2H]+;159.1169:[C12H16-H]+;160.1199:[C12H16]+;161.0953:[C11H13O]+;173.1335:[C13H18-H]+;174.1391:[C13H18]+;175.1121:[C12H15O]+;175.1487:[C13H19]+;177.1282:[C12H17O]+;193.1595:[C13H20O]+H+;199.1477:[C15H21-2H]+;200.1528:[C15H21-H]+;201.1633:[C15H21]+;217.1594:[C15H20O]+H+ UHFFFAOYSA NTWAILWJIBFQKE 495.4483561554427 43.0179_37.3;79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0445_28.6;105.0697_93.2;106.0406_27.3;107.0859_233.1;111.0827_32.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;147.1185_44.0;158.107_39.3;159.1169_999.0;160.1199_159.8;161.0953_32.6;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 37 63 722 722_CNP0304589 0.8410656699767721 0.6747161593642464 InChI=1S/C15H22O2/c1-9-4-5-11-12(13(16)17)14(2,3)10-6-7-15(9,11)8-10/h9-10H,4-8H2,1-3H3,(H,16,17) 1520.0;1756.0;1492.0;1592.0;1392.0;1392.0;1856.0;1656.0;1408.0;1308.0;1392.0;1144.0;1044.0;960.0;1244.0;1144.0;1044.0;1244.0;1144.0;1044.0;1056.0;896.0;696.0;696.0;1056.0;696.0;1256.0;1639.0;1103.0;1103.0;1203.0;360.0 2 43.0179:[C]([C])=O;79.055:[C]([C])([C])[C][C][C];81.0702:[C]([C])([C])[C]([C])[C];93.0707:[C]1[C][C][C][C]1[C][C];95.0865:[C]1[C][C][C][C]1[C][C];97.1022:[C]([C])[C]([C])[C]([C])[C];105.0697:[C]1[C][C][C]C1([C][C])[C];107.0859:[C]1[C][C][C]C1([C][C])[C];119.0852:[C]1[C][C]C2([C][C][C][C]2)[C]1;121.1013:[C]1[C][C]C2([C][C][C][C]2)[C]1;123.1178:[C][C][C]([C])[C]([C])[C][C][C];131.0851:[C]1[C][C]2[C][C]1[C]=[C]C2([C])[C];133.1007:[C]1[C][C]2[C][C]1[C]=[C]C2([C])[C];136.1213:[C]1[C][C]([C])C2([C][C][C][C]2)[C]1;144.0913:[C]1[C][C]2[C][C]1C([C])=[C]C2([C])[C];145.1008:[C]1[C][C]2[C][C]1C([C])=[C]C2([C])[C];147.1185:[C]1[C][C]([C])C2([C][C][C][C]2)C1=[C];158.107:[C]1[C][C]2[C]C1([C][C])[C]=[C]C2([C])[C];159.1169:[C]1[C][C]2[C]C1([C][C])[C]=[C]C2([C])[C];160.1199:[C]1[C][C]2[C]C1([C][C])[C]=[C]C2([C])[C];161.0953:[C]1[C][C]2[C][C]1[C]=C([C]=O)C2([C])[C];171.1167:[C]1[C][C]C23[C][C][C]([C]2)C([C])([C])[C]=C13;173.1335:[C]1[C][C]C23[C][C][C]([C]2)C([C])([C])[C]=C13;174.1391:[C]1[C][C]C23[C][C][C]([C]2)C([C])([C])[C]=C13;175.1121:[C]1[C][C]2[C][C]1C([C])=C([C]=O)C2([C])[C];175.1487:[C]1[C][C]([C])C23[C][C][C]([C]2)[C]([C])[C]=C13;177.1282:[C]1[C][C]2[C][C]1C([C])=C([C]=O)C2([C])[C];193.1595:[C]1[C][C]2[C]C1([C][C])[C]=C([C][O])C2([C])[C];199.1477:[C]1[C][C]([C])C23[C][C][C]([C]2)C([C])([C])C(=C13)[C];200.1528:[C]1[C][C]([C])C23[C][C][C]([C]2)C([C])([C])C(=C13)[C];201.1633:[C]1[C][C]([C])C23[C][C][C]([C]2)C([C])([C])C(=C13)[C];217.1594:[C]1[C][C]([C])C23[C][C][C]([C]2)C([C])([C])C(=C13)[C]=O 234.161979944 CNP0218507 C15H22O2 43.0179:[C2O+2H]+H+;79.055:[C6H8-H]+;81.0702:[C6H10-H]+;93.0707:[C7H11-2H]+;95.0865:[C7H11]+;97.1022:[C7H12]+H+;105.0697:[C8H11-2H]+;107.0859:[C8H11]+;119.0852:[C9H12-H]+;121.1013:[C9H12]+H+;123.1178:[C9H15]+;131.0851:[C10H12-H]+;133.1007:[C10H12]+H+;136.1213:[C10H15]+H+;144.0913:[C11H14-2H]+;145.1008:[C11H14-H]+;147.1185:[C11H15]+;158.107:[C12H16-2H]+;159.1169:[C12H16-H]+;160.1199:[C12H16]+;161.0953:[C11H12O]+H+;171.1167:[C13H17-2H]+;173.1335:[C13H17]+;174.1391:[C13H17]+H+;175.1121:[C12H14O]+H+;175.1487:[C13H18]+H+;177.1282:[C12H14O+2H]+H+;193.1595:[C13H18O+2H]+H+;199.1477:[C15H19]+;200.1528:[C15H19]+H+;201.1633:[C15H19+H]+H+;217.1594:[C15H20O]+H+ UHFFFAOYSA XHMBBGJOXXLKCH 494.60406058868176 43.0179_37.3;79.055_58.6;81.0702_35.3;93.0707_48.0;95.0865_86.6;97.1022_46.6;105.0697_93.2;107.0859_233.1;119.0852_193.1;121.1013_46.0;123.1178_86.6;131.0851_93.2;133.1007_126.5;136.1213_32.0;144.0913_39.3;145.1008_36.6;147.1185_44.0;158.107_39.3;159.1169_999.0;160.1199_159.8;161.0953_32.6;171.1167_42.0;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 32 63 722 722_CNP0218507 0.8405057895171161 0.6742408261185092 InChI=1S/C15H22O2/c1-9(2)11-5-6-15(4)8-13(16)14(17)10(3)12(15)7-11/h11,13,16H,1,5-8H2,2-4H3 796.0;1639.0;1244.0;796.0;1508.0;1408.0;1856.0;796.0;696.0;1592.0;1592.0;1392.0;1592.0;1244.0;1044.0;1044.0;1392.0;1244.0;1056.0;960.0;1256.0;1244.0;1044.0;1520.0;1244.0;1144.0;1156.0;1539.0;1439.0;708.0;796.0;808.0;1144.0;1303.0;1203.0;1103.0;360.0 2 43.0179:[C]([C])[O];59.0481:[C]([C])([C])[O];79.055:[C][C][C]([C])[C]=[C];81.0702:C(=[C])([C])[C]([C])[C];92.0576:[C]1[C][C][C][C][C]1[C];93.0707:[C]1[C][C][C][C][C]1[C];95.0492:[C]([C]C([C])([C])[C])[O];95.0865:[C][C][C]([C])C(=[C])[C];97.1022:[C][C][C]([C])C(=[C])[C];105.0697:C(=[C])([C])[C][C][C]=[C][C];106.0406:C([C])(=[C][C]([C])[C])[C]=O;107.0859:C(=[C])([C])[C][C][C]=[C][C];111.0827:C([C])(=[C][C]([C])[C])[C]=O;119.0852:[C]1[C][C][C]C(=[C][C])[C]1[C];121.1013:[C]1[C][C][C]C(=[C][C])[C]1[C];123.1178:[C]([C][C]([C])C(=[C])[C])[C][C];125.0952:[C]([C])=[C]C([C])([C])[C][C][O];133.1007:[C]1[C][C][C]C(=[C][C])C1([C])[C];135.08:C1([C])=[C]C([C])([C])[C][C]C1=O;136.1213:[C]1[C][C]([C][C][C]1[C])C(=[C])[C];137.0939:C1([C])=[C]C([C])([C])[C][C]C1=O;145.1008:[C]1[C][C]([C]C(=[C][C])[C]1[C])[C]=[C];147.1185:[C]1[C][C]([C]C(=[C][C])[C]1[C])[C]=[C];158.107:[C]1[C][C]([C][C]C1([C])[C][C])C(=[C])[C];159.1169:[C]1[C][C]([C]C(=[C][C])C1([C])[C])[C]=[C];160.1199:[C]1[C][C]([C]C(=[C][C])C1([C])[C])[C]=[C];161.0953:[C]([C])C1([C])[C][C]C(C([C])=C1[C])=O;173.1335:[C]1[C][C]([C]C(=C([C])[C])[C]1[C])C(=[C])[C];174.1391:[C]1[C][C]([C]C(=C([C])[C])[C]1[C])C(=[C])[C];175.1121:[C]1[C][C][C]C2=C([C])C([C][C]C12[C])=O;175.1487:[C]1[C][C]([C]C(=[C][C])C1([C])[C])C(=[C])[C];177.1282:[C]1[C][C][C]C2=C([C])C([C][C]C12[C])=O;193.1595:[C]1[C][C]([C]C(=[C][C])C1([C])[C][C][O])[C]=[C];199.1477:[C]1[C][C]([C]C2=C([C])[C][C][C]C12[C])C(=[C])[C];200.1528:[C]1[C][C]([C]C2=C([C])[C][C][C]C12[C])C(=[C])[C];201.1633:[C]1[C][C]([C]C2=C([C])[C][C][C]C12[C])C(=[C])[C];217.1594:[C]1[C][C]([C]C2=C([C])C([C][C]C12[C])=O)C(=[C])[C] 234.161979944 CNP0182823 C15H22O2 43.0179:[C2H4O-H]+;59.0481:[C3H4O+2H]+H+;79.055:[C6H9-2H]+;81.0702:[C6H10-H]+;92.0576:[C7H10-2H]+;93.0707:[C7H10-H]+;95.0492:[C6H9O-2H]+;95.0865:[C7H12-H]+;97.1022:[C7H12]+H+;105.0697:[C8H11-2H]+;106.0406:[C7H8O-2H]+;107.0859:[C8H11]+;111.0827:[C7H8O+2H]+H+;119.0852:[C9H13-2H]+;121.1013:[C9H13]+;123.1178:[C9H15]+;125.0952:[C8H12O]+H+;133.1007:[C10H15-2H]+;135.08:[C9H10O]+H+;136.1213:[C10H15]+H+;137.0939:[C9H10O+2H]+H+;145.1008:[C11H15-2H]+;147.1185:[C11H15]+;158.107:[C12H16-2H]+;159.1169:[C12H17-2H]+;160.1199:[C12H17-H]+;161.0953:[C11H14O-H]+;173.1335:[C13H18-H]+;174.1391:[C13H18]+;175.1121:[C12H15O]+;175.1487:[C13H20-H]+;177.1282:[C12H15O+H]+H+;193.1595:[C13H19O+H]+H+;199.1477:[C15H21-2H]+;200.1528:[C15H21-H]+;201.1633:[C15H21]+;217.1594:[C15H20O]+H+ UHFFFAOYSA JQVYRXJDFBMIFN 494.25561517172895 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0697_93.2;106.0406_27.3;107.0859_233.1;111.0827_32.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;145.1008_36.6;147.1185_44.0;158.107_39.3;159.1169_999.0;160.1199_159.8;161.0953_32.6;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 37 63 722 722_CNP0182823 0.839801467141919 0.6733752696601383 InChI=1S/C15H22O2/c1-10(2)6-5-7-11(3)13-9-14(16)12(4)8-15(13)17/h6,8,15,17H,5,7,9H2,1-4H3 696.0;1508.0;1244.0;1044.0;1508.0;1160.0;1044.0;960.0;1060.0;1072.0;1244.0;972.0;1044.0;1044.0;1244.0;796.0;696.0;1144.0;1156.0;808.0;696.0;1044.0;1520.0;1156.0;1520.0;1420.0;708.0;1156.0;1056.0;972.0;1056.0;1044.0;696.0;1203.0;1103.0;1103.0;360.0 2 43.0179:[C]([C])=O;59.0481:[C]([C])[C][O];79.055:[C]([C])C([C])=[C][C];81.0702:[C]([C])C([C])=[C][C];92.0576:[C][C][C]C([C])=[C][C];93.0707:[C]([C][C][C][C])=[C][C];95.0492:C([C])([C])=[C][C][C]=O;95.0865:[C]([C][C][C][C])=[C][C];97.1022:[C]([C][C][C][C])=[C][C];105.0445:C1([C])=[C][C][C][C]C1=O;105.0697:[C]([C][C]C([C])=[C])=[C][C];106.0406:C1([C])=[C][C][C][C]C1=O;107.0859:[C]([C][C]C([C])=[C])=[C][C];111.0827:[C]([C])C([C])=C([C])[C][O];119.0852:[C]([C][C]C([C])=[C][C])=[C][C];121.1013:[C]([C][C]C([C])=[C])=C([C])[C];123.1178:[C]([C][C]C([C])=[C])=C([C])[C];125.0952:C([C])([C])=[C][C]([C]=[C][C])[O];133.1007:[C]([C][C]C([C])=[C][C])=C([C])[C];135.08:[C]([C])=C1[C]C(C([C])=[C][C]1)=O;136.1213:[C]([C][C]C([C])=[C][C])=C([C])[C];137.0939:[C]([C])C([C])=[C][C]([C]=[C][C])[O];145.1008:[C]([C][C]C([C])=[C][C][C])=C([C])[C];147.1185:[C]([C][C]C([C])=C([C])[C])=C([C])[C];159.1169:[C]([C][C]C([C])=C([C])[C][C])=C([C])[C];160.1199:[C]([C][C]C([C])=C([C])[C][C])=C([C])[C];161.0953:[C]([C])C([C])=C1[C]C(C([C])=[C][C]1)=O;173.1335:[C]([C][C]C([C])=[C][C][C]=[C][C])=C([C])[C];174.1391:[C]([C][C]C([C])=[C][C][C]=[C][C])=C([C])[C];175.1121:[C][C][C]C([C])=C1[C]C(C([C])=[C][C]1)=O;175.1487:[C]([C][C]C([C])=[C][C][C]=[C][C])=C([C])[C];177.1282:[C]([C][C]C([C])=[C][C]([C]=[C][C])[O])=[C][C];193.1595:[C]([C][C]C([C])=[C][C]([C]=[C][C])[O])=C([C])[C];199.1477:[C]([C][C]C([C])=C1[C][C]C([C])=[C][C]1)=C([C])[C];200.1528:[C]([C][C]C([C])=C1[C][C]C([C])=[C][C]1)=C([C])[C];201.1633:[C]([C][C]C([C])=C1[C][C]C([C])=[C][C]1)=C([C])[C];217.1594:[C]([C][C]C([C])=C1[C]C(C([C])=[C][C]1)=O)=C([C])[C] 234.161979944 CNP0209781 C15H22O2 43.0179:[C2H2O]+H+;59.0481:[C3H4O+2H]+H+;79.055:[C6H9-2H]+;81.0702:[C6H9]+;92.0576:[C7H10-2H]+;93.0707:[C7H11-2H]+;95.0492:[C6H7O]+;95.0865:[C7H11]+;97.1022:[C7H11+H]+H+;105.0445:[C7H6O-H]+;105.0697:[C8H11-2H]+;106.0406:[C7H6O]+;107.0859:[C8H11]+;111.0827:[C7H11O]+;119.0852:[C9H13-2H]+;121.1013:[C9H14-H]+;123.1178:[C9H14]+H+;125.0952:[C8H11O+H]+H+;133.1007:[C10H14-H]+;135.08:[C9H9O+H]+H+;136.1213:[C10H16]+;137.0939:[C9H13O]+;145.1008:[C11H15-2H]+;147.1185:[C11H16-H]+;159.1169:[C12H17-2H]+;160.1199:[C12H17-H]+;161.0953:[C11H13O]+;173.1335:[C13H18-H]+;174.1391:[C13H18]+;175.1121:[C12H14O]+H+;175.1487:[C13H18]+H+;177.1282:[C12H17O]+;193.1595:[C13H20O]+H+;199.1477:[C15H20-H]+;200.1528:[C15H20]+;201.1633:[C15H20]+H+;217.1594:[C15H20O]+H+ UHFFFAOYSA IJJMGKKVCJEOHH 493.6211146739457 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0445_28.6;105.0697_93.2;106.0406_27.3;107.0859_233.1;111.0827_32.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;145.1008_36.6;147.1185_44.0;159.1169_999.0;160.1199_159.8;161.0953_32.6;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 37 63 722 722_CNP0209781 0.8397682721112087 0.6732838867527717 InChI=1S/C15H22O2/c1-9(2)11-5-7-15(4)8-6-12(16)10(3)13(15)14(11)17/h6,8-9,11,14,17H,5,7H2,1-4H3 1044.0;1144.0;1256.0;1044.0;1492.0;1392.0;1256.0;1392.0;1056.0;1156.0;1539.0;1044.0;1439.0;1044.0;1639.0;1144.0;1539.0;1439.0;1639.0;1756.0;1392.0;1539.0;1439.0;696.0;1320.0;1044.0;1684.0;1520.0;1256.0;1044.0;1520.0;1420.0;808.0;1320.0;1191.0;960.0;1203.0;1103.0;1103.0;360.0 2 43.0179:[C]([C])[O];59.0481:[C]([C])[C][O];79.055:[C]([C])([C])[C]([C])[C];81.0702:[C]([C])[C]([C])[C]=[C];91.0546:[C](=[C])[C]([C])[C]=[C][C];92.0576:[C](=[C])[C]([C])[C]=[C][C];93.0707:[C][C][C]([C]([C])[C])[C];95.0492:[C](=[C][C]=O)[C]([C])[C];95.0865:[C][C][C]([C]([C])[C])[C];97.1022:[C][C][C]([C]([C])[C])[C];103.0562:[C]1=[C][C]C([C])=[C][C]1[C];105.0445:[C]1=[C]C([C]=[C][C]1[C])=O;105.0697:[C]1=[C][C]C([C])=[C][C]1[C];106.0406:[C]1=[C]C([C]=[C][C]1[C])=O;107.0859:[C]1=[C][C]C([C])=[C][C]1[C];111.0827:[C]([C])[C]([C])[C]=[C][C]=O;117.0696:[C]1=[C][C]C([C])=[C]C1([C])[C];119.0852:[C]1=[C][C]C([C])=[C]C1([C])[C];121.1013:[C]1=[C][C]C([C])=[C]C1([C])[C];123.1178:[C]([C][C][C]([C])[C])[C]([C])[C];125.0952:[C]([C])([C])[C][C]([C]=[C][C])[O];131.0851:[C]([C])C1([C])[C]=[C][C]C([C])=[C]1;133.1007:[C]([C])C1([C])[C]=[C][C]C([C])=[C]1;135.08:[C]1=[C]C(C([C])=[C]C1([C])[C])=O;136.1213:[C]1[C][C]([C]([C])[C])[C][C][C]1[C];137.0939:[C]1[C][C][C](C(=[C][C])[C]1[C])[O];147.1185:[C]1[C][C]([C]([C])[C])[C][C]C1([C])[C];159.1169:[C]1[C][C]([C]([C])[C])[C][C]C1([C])[C]=[C];160.1199:[C]1[C][C]([C]([C])[C])[C]C(=[C][C])[C]1[C];161.0953:[C]([C][C])C1([C])[C]=[C]C(C([C])=[C]1)=O;173.1335:[C]1[C][C]([C]([C])[C])[C]C(=[C][C])C1([C])[C];174.1391:[C]1[C][C]([C]([C])[C])[C]C(=[C][C])C1([C])[C];175.1121:[C]1[C][C][C]C2=C([C])C([C]=[C]C12[C])=O;175.1487:[C]1[C][C]([C]([C])[C])[C]C(=[C][C])C1([C])[C];177.1282:[C]1[C][C][C](C2=C([C])[C][C]=[C]C12[C])[O];193.1595:[C]1[C][C]([C]([C])[C])[C](C(=[C][C])C1([C])[C])[O];199.1477:[C]1[C][C]([C]([C])[C])[C]C2=C([C])[C][C]=[C]C12[C];200.1528:[C]1[C][C]([C]([C])[C])[C]C2=C([C])[C][C]=[C]C12[C];201.1633:[C]1[C][C]([C]([C])[C])[C]C2=C([C])[C][C]=[C]C12[C];217.1594:[C]1[C][C]([C]([C])[C])[C]C2=C([C])C([C]=[C]C12[C])=O 234.161979944 CNP0320641 C15H22O2 43.0179:[C2H3O]+;59.0481:[C3H5O+H]+H+;79.055:[C6H9-2H]+;81.0702:[C6H9]+;91.0546:[C7H8-H]+;92.0576:[C7H8]+;93.0707:[C7H11-2H]+;95.0492:[C6H7O]+;95.0865:[C7H11]+;97.1022:[C7H11+H]+H+;103.0562:[C8H8-H]+;105.0445:[C7H5O]+;105.0697:[C8H8]+H+;106.0406:[C7H5O]+H+;107.0859:[C8H8+2H]+H+;111.0827:[C7H9O+H]+H+;117.0696:[C9H10-H]+;119.0852:[C9H10]+H+;121.1013:[C9H10+2H]+H+;123.1178:[C9H16-H]+;125.0952:[C8H13O]+;131.0851:[C10H12-H]+;133.1007:[C10H12]+H+;135.08:[C9H10O]+H+;136.1213:[C10H15]+H+;137.0939:[C9H13O]+;147.1185:[C11H16-H]+;159.1169:[C12H17-2H]+;160.1199:[C12H18-2H]+;161.0953:[C11H13O]+;173.1335:[C13H19-2H]+;174.1391:[C13H19-H]+;175.1121:[C12H13O+H]+H+;175.1487:[C13H19]+;177.1282:[C12H15O+H]+H+;193.1595:[C13H21O]+;199.1477:[C15H20-H]+;200.1528:[C15H20]+;201.1633:[C15H20]+H+;217.1594:[C15H20O]+H+ UHFFFAOYSA CCZQRKXKKUWSJV 493.5541259759213 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;103.0562_34.6;105.0445_28.6;105.0697_93.2;106.0406_27.3;107.0859_233.1;111.0827_32.6;117.0696_86.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;131.0851_93.2;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;147.1185_44.0;159.1169_999.0;160.1199_159.8;161.0953_32.6;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 40 63 722 722_CNP0320641 0.8396538186363454 0.6728576775038363 InChI=1S/C15H22O2/c1-9(2)11-5-6-15(4,17)14-12(8-11)10(3)7-13(14)16/h8-10,17H,5-7H2,1-4H3 696.0;696.0;1244.0;796.0;1703.0;1703.0;1408.0;696.0;796.0;696.0;1060.0;1408.0;1408.0;1492.0;1156.0;1056.0;1044.0;1056.0;1308.0;1256.0;1256.0;1156.0;1056.0;1639.0;1539.0;1439.0;796.0;1156.0;1056.0;796.0;1056.0;696.0;696.0;1203.0;1103.0;1103.0;360.0 2 43.0179:[C]([C])=O;59.0481:[C]([C])([C])[O];79.055:[C][C]C(=[C])[C][C];81.0702:[C]([C])([C])C([C])=[C];91.0546:[C]1([C])[C][C][C]=C1[C];92.0576:[C]1([C])[C][C][C]=C1[C];93.0707:[C]([C])([C])C([C])=[C][C];95.0492:[C]1([C])[C]C([C]=[C]1)=O;95.0865:[C][C]C(=[C])[C]([C])[C];97.1022:[C][C]C(=[C])[C]([C])[C];106.0406:[C]1([C])[C]C([C]=C1[C])=O;107.0859:[C]([C])([C])[C]=[C][C][C][C];111.0827:[C]([C][C][C][C])[C]([C])[O];119.0852:[C][C]C(=[C][C]=[C])[C]([C])[C];121.1013:[C]([C]C(=[C])[C]([C])[C])[C][C];123.1178:[C]([C]C(=[C])[C]([C])[C])[C][C];125.0952:[C]([C]C(=[C])[C][C])[C]([C])[O];135.08:[C]1([C])[C]C(C(=[C]1)[C]([C])[C])=O;136.1213:[C]([C])([C])C([C])=[C][C][C]([C])[C];137.0939:[C]1([C])[C]C(C(=[C]1)[C]([C])[C])=O;144.0913:[C]1[C]C(=[C][C]=[C][C]1[C])[C]([C])[C];145.1008:[C]1[C]C(=[C][C]=[C][C]1[C])[C]([C])[C];147.1185:[C]1[C]C(=[C][C]=[C][C]1[C])[C]([C])[C];158.107:[C]([C])([C])C([C])=[C]C=1[C]([C])[C][C][C]1;159.1169:[C]([C])([C])C([C])=[C]C=1[C]([C])[C][C][C]1;160.1199:[C]([C])([C])C([C])=[C]C=1[C]([C])[C][C][C]1;161.0953:[C]([C])([C])[C]=[C]C=1[C]([C])[C]C([C]1)=O;173.1335:[C]1[C]C(=[C]C([C][C])=[C][C]1[C])[C]([C])[C];174.1391:[C]1[C]C(=[C]C([C][C])=[C][C]1[C])[C]([C])[C];175.1121:[C]([C])([C])C([C])=[C]C=1[C]([C])[C]C([C]1)=O;175.1487:[C]1[C]C(=[C]C([C][C])=[C][C]1[C])[C]([C])[C];177.1282:[C]([C])([C])C([C])=[C]C=1[C]([C])[C]C([C]1)=O;193.1595:[C]1[C]C(=[C]C([C][C])=[C]C1([C])[O])[C]([C])[C];199.1477:[C]1[C]C(=[C]C=2[C]([C])[C][C]C2[C]1[C])[C]([C])[C];200.1528:[C]1[C]C(=[C]C=2[C]([C])[C][C]C2[C]1[C])[C]([C])[C];201.1633:[C]1[C]C(=[C]C=2[C]([C])[C][C]C2[C]1[C])[C]([C])[C];217.1594:[C]1[C]C(=[C]C=2[C]([C])[C]C(C2[C]1[C])=O)[C]([C])[C] 234.161979944 CNP0119861 C15H22O2 43.0179:[C2H2O]+H+;59.0481:[C3H6O]+H+;79.055:[C6H9-2H]+;81.0702:[C6H10-H]+;91.0546:[C7H7]+;92.0576:[C7H7]+H+;93.0707:[C7H10-H]+;95.0492:[C6H6O]+H+;95.0865:[C7H12-H]+;97.1022:[C7H12]+H+;106.0406:[C7H7O-H]+;107.0859:[C8H12-H]+;111.0827:[C7H12O-H]+;119.0852:[C9H12-H]+;121.1013:[C9H14-H]+;123.1178:[C9H14]+H+;125.0952:[C8H13O]+;135.08:[C9H10O]+H+;136.1213:[C10H16]+;137.0939:[C9H10O+2H]+H+;144.0913:[C11H14-2H]+;145.1008:[C11H14-H]+;147.1185:[C11H14]+H+;158.107:[C12H16-2H]+;159.1169:[C12H16-H]+;160.1199:[C12H16]+;161.0953:[C11H14O-H]+;173.1335:[C13H18-H]+;174.1391:[C13H18]+;175.1121:[C12H16O-H]+;175.1487:[C13H18]+H+;177.1282:[C12H16O]+H+;193.1595:[C13H20O]+H+;199.1477:[C15H20-H]+;200.1528:[C15H20]+;201.1633:[C15H20]+H+;217.1594:[C15H20O]+H+ UHFFFAOYSA FTRAYGSWEQETHN 493.2416911509089 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;106.0406_27.3;107.0859_233.1;111.0827_32.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;135.08_34.6;136.1213_32.0;137.0939_28.6;144.0913_39.3;145.1008_36.6;147.1185_44.0;158.107_39.3;159.1169_999.0;160.1199_159.8;161.0953_32.6;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 37 63 722 722_CNP0119861 0.8403279293289009 0.6728403373983974 InChI=1S/C15H22O2/c1-9-4-5-12-11(13(16)17)6-10-7-14(2,3)8-15(9,10)12/h6,9-10,12H,4-5,7-8H2,1-3H3,(H,16,17) 1520.0;1392.0;1392.0;1392.0;1492.0;1144.0;1044.0;1244.0;1392.0;1144.0;1044.0;1144.0;1244.0;1144.0;1044.0;1244.0;1144.0;1044.0;1056.0;896.0;696.0;696.0;1056.0;696.0;1256.0;1639.0;1103.0;1103.0;1203.0;360.0 2 43.0179:[C]([C])=O;81.0702:[C]([C])([C])[C][C][C];95.0865:[C]([C])([C])[C]([C])[C][C];97.1022:[C]([C])[C][C][C]([C])[C];107.0859:[C]1[C][C]([C])[C]([C][C])[C]1;117.0696:[C]1[C][C]([C])[C]2[C][C]=[C][C]12;119.0852:[C]1[C][C]([C])[C]2[C][C]=[C][C]12;121.1013:[C]1[C][C]([C])[C]2[C][C]=[C][C]12;123.1178:[C]([C])[C]1[C]C([C])([C])[C][C]1;131.0851:[C]1[C][C]([C])C2([C])[C][C]=[C][C]12;133.1007:[C]1[C][C]([C])[C]2[C]([C]=[C][C]12)[C];136.1213:[C]([C])([C])[C]1[C]C([C])([C])[C][C]1;144.0913:[C]12[C]=[C][C]([C])[C]2[C]C([C])([C])[C]1;145.1008:[C]12[C]=[C][C]([C])[C]2[C]C([C])([C])[C]1;147.1185:[C]1[C][C]([C])C2([C])[C]([C]=[C][C]12)[C];158.107:[C]([C])C12[C]C([C])([C])[C][C]2[C]=[C][C]1;159.1169:[C]([C])C12[C]C([C])([C])[C][C]2[C]=[C][C]1;160.1199:[C]([C])C12[C]C([C])([C])[C][C]2[C]=[C][C]1;161.0953:[C]1[C][C]([C])C2([C])[C][C]=C([C]12)[C]=O;171.1167:[C]1[C][C]C23[C]C([C])([C])[C][C]3[C]=[C][C]12;173.1335:[C]1[C][C]C23[C]C([C])([C])[C][C]3[C]=[C][C]12;174.1391:[C]1[C][C]C23[C]C([C])([C])[C][C]3[C]=[C][C]12;175.1121:[C]12[C]=C([C]([C])[C]2[C]C([C])([C])[C]1)[C]=O;175.1487:[C]1[C][C]([C])C23[C][C]([C])[C][C]3[C]=[C][C]12;177.1282:[C]12[C]=C([C]([C])[C]2[C]C([C])([C])[C]1)[C]=O;193.1595:[C]([C])C12[C]C([C])([C])[C][C]2[C]=C([C]1)[C][O];199.1477:[C]1[C][C]([C])C23[C]C([C])([C])[C][C]3[C]=C([C]12)[C];200.1528:[C]1[C][C]([C])C23[C]C([C])([C])[C][C]3[C]=C([C]12)[C];201.1633:[C]1[C][C]([C])C23[C]C([C])([C])[C][C]3[C]=C([C]12)[C];217.1594:[C]1[C][C]([C])C23[C]C([C])([C])[C][C]3[C]=C([C]12)[C]=O 234.161979944 CNP0087190 C15H22O2 43.0179:[C2O+2H]+H+;81.0702:[C6H9]+;95.0865:[C7H11]+;97.1022:[C7H12]+H+;107.0859:[C8H12-H]+;117.0696:[C9H10-H]+;119.0852:[C9H10]+H+;121.1013:[C9H10+2H]+H+;123.1178:[C9H15]+;131.0851:[C10H12-H]+;133.1007:[C10H13]+;136.1213:[C10H17-H]+;144.0913:[C11H14-2H]+;145.1008:[C11H14-H]+;147.1185:[C11H15]+;158.107:[C12H16-2H]+;159.1169:[C12H16-H]+;160.1199:[C12H16]+;161.0953:[C11H12O]+H+;171.1167:[C13H17-2H]+;173.1335:[C13H17]+;174.1391:[C13H17]+H+;175.1121:[C12H14O]+H+;175.1487:[C13H18]+H+;177.1282:[C12H14O+2H]+H+;193.1595:[C13H18O+2H]+H+;199.1477:[C15H19]+;200.1528:[C15H19]+H+;201.1633:[C15H19+H]+H+;217.1594:[C15H20O]+H+ UHFFFAOYSA DCFDRCCHOOORSB 493.2289798997524 43.0179_37.3;81.0702_35.3;95.0865_86.6;97.1022_46.6;107.0859_233.1;117.0696_86.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;131.0851_93.2;133.1007_126.5;136.1213_32.0;144.0913_39.3;145.1008_36.6;147.1185_44.0;158.107_39.3;159.1169_999.0;160.1199_159.8;161.0953_32.6;171.1167_42.0;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 30 63 722 722_CNP0087190 0.8392274930674333 0.6725471640101598 InChI=1S/C15H22O2/c1-8-5-9(16)6-10-12(17)7-11-13(14(11,2)3)15(8,10)4/h6,8,11-13,17H,5,7H2,1-4H3 696.0;1492.0;1492.0;796.0;1256.0;1156.0;1056.0;1244.0;1156.0;1492.0;1244.0;1539.0;1144.0;1439.0;796.0;1592.0;1392.0;1392.0;1520.0;1320.0;1056.0;1492.0;1256.0;1256.0;1156.0;1056.0;1520.0;1420.0;1492.0;1156.0;1056.0;1044.0;1056.0;1044.0;696.0;1203.0;1103.0;1103.0;360.0 2 43.0179:[C]([C])=O;59.0481:[C][C][C][O];79.055:[C]([C])[C]([C])[C]=[C];81.0702:[C]1([C])[C]C1([C])[C];91.0546:[C]1([C][C])[C]C1([C])[C];92.0576:[C]1([C][C])[C]C1([C])[C];93.0707:[C]1([C][C])[C]C1([C])[C];95.0492:[C]1([C][C][O])[C][C]1[C];95.0865:[C]1([C][C])[C]C1([C])[C];97.1022:[C]1([C]C1([C])[C])[C][C];105.0445:[C]1[C]C([C]=[C][C]1[C])=O;105.0697:[C]1([C])[C][C][C]=[C][C]1[C];106.0406:[C]1[C]C([C]=[C][C]1[C])=O;107.0859:[C]1([C])[C][C][C]=[C][C]1[C];111.0827:[C]1([C][C][O])[C]C1([C])[C];121.1013:[C]([C])[C]([C])[C]1[C]C1([C])[C];123.1178:[C]([C])[C]([C])[C]1[C]C1([C])[C];125.0952:[C]([C])[C]([C])C(=[C])[C]([C])[O];131.0851:[C]12[C][C][C][C]([C])[C]1C2([C])[C];133.1007:[C]12[C][C][C][C]([C])[C]1C2([C])[C];135.08:[C]1([C])[C]C([C]=C([C])[C]1[C])=O;136.1213:[C]([C])[C]([C])[C]1[C]([C])C1([C])[C];137.0939:[C]1([C])[C]C([C]=C([C])[C]1[C])=O;144.0913:C1(=[C])[C][C][C]2[C](C2([C])[C])[C]1[C];145.1008:C1(=[C])[C][C][C]2[C](C2([C])[C])[C]1[C];147.1185:C1(=[C])[C][C][C]2[C](C2([C])[C])[C]1[C];159.1169:[C]([C])C1([C])[C][C][C][C]2[C]1C2([C])[C];160.1199:[C]([C])C1([C])[C][C][C][C]2[C]1C2([C])[C];161.0953:[C]1([C])[C]C([C]=[C]C1([C])[C][C][C])=O;173.1335:[C]([C])C1([C])C(=[C])[C][C][C]2[C]1C2([C])[C];174.1391:[C]([C])C1([C])C(=[C])[C][C][C]2[C]1C2([C])[C];175.1121:[C]1[C]C([C]=[C]C1([C])[C]2[C]C2([C])[C])=O;175.1487:[C]([C])C1([C])C(=[C])[C][C][C]2[C]1C2([C])[C];177.1282:C1(=[C])[C]([C][C]2[C](C2([C])[C])C1([C])[C])[O];193.1595:[C]([C])C1([C])C(=[C])[C]([C][C]2[C]1C2([C])[C])[O];199.1477:[C]1([C])[C][C][C]=C2[C][C][C]3[C](C3([C])[C])C12[C];200.1528:[C]1([C])[C][C][C]=C2[C][C][C]3[C](C3([C])[C])C12[C];201.1633:[C]1([C])[C][C][C]=C2[C][C][C]3[C](C3([C])[C])C12[C];217.1594:[C]1([C])[C]C([C]=C2[C][C][C]3[C](C3([C])[C])C12[C])=O 234.161979944 CNP0273468 C15H22O2 43.0179:[C2H2O]+H+;59.0481:[C3H5O+H]+H+;79.055:[C6H8-H]+;81.0702:[C6H10-H]+;91.0546:[C7H9-2H]+;92.0576:[C7H9-H]+;93.0707:[C7H9]+;95.0492:[C6H9O-2H]+;95.0865:[C7H9+H]+H+;97.1022:[C7H11+H]+H+;105.0445:[C7H7O-2H]+;105.0697:[C8H10-H]+;106.0406:[C7H7O-H]+;107.0859:[C8H10]+H+;111.0827:[C7H12O-H]+;121.1013:[C9H15-2H]+;123.1178:[C9H15]+;125.0952:[C8H12O]+H+;131.0851:[C10H13-2H]+;133.1007:[C10H13]+;135.08:[C9H10O]+H+;136.1213:[C10H17-H]+;137.0939:[C9H10O+2H]+H+;144.0913:[C11H14-2H]+;145.1008:[C11H14-H]+;147.1185:[C11H14]+H+;159.1169:[C12H17-2H]+;160.1199:[C12H17-H]+;161.0953:[C11H14O-H]+;173.1335:[C13H18-H]+;174.1391:[C13H18]+;175.1121:[C12H15O]+;175.1487:[C13H18]+H+;177.1282:[C12H17O]+;193.1595:[C13H20O]+H+;199.1477:[C15H20-H]+;200.1528:[C15H20]+;201.1633:[C15H20]+H+;217.1594:[C15H20O]+H+ UHFFFAOYSA ALMYSFNKELLWOO 493.0140676788631 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0445_28.6;105.0697_93.2;106.0406_27.3;107.0859_233.1;111.0827_32.6;121.1013_46.0;123.1178_86.6;125.0952_73.3;131.0851_93.2;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;144.0913_39.3;145.1008_36.6;147.1185_44.0;159.1169_999.0;160.1199_159.8;161.0953_32.6;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 39 63 722 722_CNP0273468 0.8393063929993708 0.6720316941141837 InChI=1S/C15H22O2/c1-10-5-8-13(2)9-11(10)15(12(16)17)7-4-6-14(13,15)3/h11H,1,4-9H2,2-3H3,(H,16,17) 1144.0;1044.0;1244.0;1144.0;1044.0;1144.0;1392.0;1256.0;796.0;1256.0;1492.0;1392.0;1144.0;1144.0;1244.0;1144.0;1044.0;1244.0;1144.0;1044.0;1156.0;896.0;696.0;696.0;1056.0;796.0;1056.0;1256.0;1103.0;1103.0;1203.0;360.0 2 79.055:[C]1[C][C][C][C]1[C];81.0702:[C]1[C][C][C][C]1[C];91.0546:[C]1[C]C(=[C])[C][C][C]1;92.0576:[C]1[C]C(=[C])[C][C][C]1;93.0707:[C]1[C]C(=[C])[C][C][C]1;95.0865:[C]1[C]C(=[C])[C][C][C]1;97.1022:C([C])([C])([C])[C]([C])[C];106.0406:[C]1[C][C][C]([C]=O)[C]1[C];107.0859:[C]1[C]C(=[C])[C][C][C]1[C];111.0827:[C]1[C][C][C]([C]=O)[C]1[C];121.1013:[C]([C][C]=[C])[C]([C])[C]([C])[C];123.1178:[C]([C][C]=[C])[C]([C])[C]([C])[C];133.1007:[C]1[C][C][C]2[C][C][C]([C])C12[C];136.1213:[C]1[C][C][C]2[C][C][C]([C])C12[C];144.0913:[C]1[C]C(=[C])[C]2[C]C1([C])[C]([C])[C]2;145.1008:[C]1[C]C(=[C])[C]2[C]C1([C])[C]([C])[C]2;147.1185:[C]1[C]C(=[C])[C]2[C]C1([C])[C]([C])[C]2;158.107:[C]1[C]C(=[C])[C]2[C]C1([C])C([C])([C])[C]2;159.1169:[C]1[C]C(=[C])[C]2[C]C1([C])C([C])([C])[C]2;160.1199:[C]1[C]C(=[C])[C]2[C]C1([C])C([C])([C])[C]2;161.0953:[C]1[C][C]C2([C][C][C]([C])C12[C])[C]=O;171.1167:[C]1[C][C][C]2[C]3[C][C]([C][C]C3=[C])C12[C];173.1335:[C]1[C][C][C]2[C]3[C][C]([C][C]C3=[C])C12[C];174.1391:[C]1[C][C][C]2[C]3[C][C]([C][C]C3=[C])C12[C];175.1121:[C]1[C]C(=[C])[C]2[C]C1([C])[C]([C])[C]2[C]=O;175.1487:[C]1[C][C][C]2[C]3[C][C]([C][C]C3=[C])C12[C];177.1282:[C]1[C][C]C2([C][C]C([C])([C])C12[C])[C]=O;193.1595:[C]1[C][C]C2([C][C]C([C])([C][C])C12[C])[C]=O;199.1477:[C]1[C][C]C2([C]3[C]C([C])([C][C]C3=[C])C12[C])[C];200.1528:[C]1[C][C]C2([C]3[C]C([C])([C][C]C3=[C])C12[C])[C];201.1633:[C]1[C][C]C2([C]3[C]C([C])([C][C]C3=[C])C12[C])[C];217.1594:[C]1[C][C]C2([C]3[C]C([C])([C][C]C3=[C])C12[C])[C]=O 234.161979944 CNP0205773 C15H22O2 79.055:[C6H8-H]+;81.0702:[C6H8]+H+;91.0546:[C7H9-2H]+;92.0576:[C7H9-H]+;93.0707:[C7H9]+;95.0865:[C7H9+H]+H+;97.1022:[C7H12]+H+;106.0406:[C7H8O-2H]+;107.0859:[C8H12-H]+;111.0827:[C7H8O+2H]+H+;121.1013:[C9H14-H]+;123.1178:[C9H14]+H+;133.1007:[C10H14-H]+;136.1213:[C10H14+H]+H+;144.0913:[C11H14-2H]+;145.1008:[C11H14-H]+;147.1185:[C11H14]+H+;158.107:[C12H16-2H]+;159.1169:[C12H16-H]+;160.1199:[C12H16]+;161.0953:[C11H14O-H]+;171.1167:[C13H17-2H]+;173.1335:[C13H17]+;174.1391:[C13H17]+H+;175.1121:[C12H14O]+H+;175.1487:[C13H17+H]+H+;177.1282:[C12H16O]+H+;193.1595:[C13H18O+2H]+H+;199.1477:[C15H19]+;200.1528:[C15H19]+H+;201.1633:[C15H19+H]+H+;217.1594:[C15H20O]+H+ UHFFFAOYSA VDQVZUARIGBYPI 492.6361998893896 79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0865_86.6;97.1022_46.6;106.0406_27.3;107.0859_233.1;111.0827_32.6;121.1013_46.0;123.1178_86.6;133.1007_126.5;136.1213_32.0;144.0913_39.3;145.1008_36.6;147.1185_44.0;158.107_39.3;159.1169_999.0;160.1199_159.8;161.0953_32.6;171.1167_42.0;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 32 63 722 722_CNP0205773 0.8385971258162493 0.6707338602127504 InChI=1S/C15H22O2/c1-10(2)11-4-5-15(3)8-13(17)6-12(9-16)14(15)7-11/h9,11,13,17H,1,4-8H2,2-3H3 796.0;696.0;1244.0;796.0;1508.0;1408.0;1392.0;796.0;696.0;1592.0;1408.0;1144.0;1408.0;1308.0;1044.0;1144.0;1408.0;1044.0;960.0;1044.0;1244.0;1044.0;1639.0;1244.0;1144.0;1044.0;1244.0;1144.0;708.0;1044.0;696.0;896.0;1203.0;1103.0;1103.0;360.0 2 43.0179:[C]([C])[O];59.0481:[C]([C])([C])[O];79.055:[C][C][C]([C])[C]=[C];81.0702:C(=[C])([C])[C]([C])[C];92.0576:[C]1[C][C][C][C][C]1[C];93.0707:[C]1[C][C][C][C][C]1[C];95.0492:[C]([C]=O)=[C][C]([C])[C];95.0865:[C][C][C]([C])C(=[C])[C];97.1022:[C][C][C]([C])C(=[C])[C];106.0406:[C]([C]=O)=C([C])[C]([C])[C];107.0859:[C]1[C][C][C][C]C1([C])[C];111.0827:[C]=1[C][C]([C][C]([C])[C]1)[O];119.0852:[C]1[C][C]([C][C][C]1[C])[C]=[C];121.1013:[C]1[C][C]([C][C][C]1[C])[C]=[C];123.1178:[C]([C][C]C(=[C])[C])[C]([C])[C];125.0952:[C]=1[C][C]([C]C([C])([C])[C]1)[O];133.1007:[C]1[C][C]([C][C]C1([C])[C])[C]=[C];135.08:[C]1[C][C][C]C(=[C][C]=O)[C]1[C];136.1213:[C]1[C][C]([C][C][C]1[C])C(=[C])[C];137.0939:[C]=1[C][C]([C]C([C])([C])C1[C])[O];145.1008:[C]1[C][C]([C]C(=[C])[C]1[C])C(=[C])[C];147.1185:[C]1[C][C]([C]C(=[C])[C]1[C])C(=[C])[C];158.107:[C]1[C][C]([C]C(=[C][C])[C]1[C])C(=[C])[C];159.1169:[C]1[C][C]([C]C(=[C][C])[C]1[C])C(=[C])[C];160.1199:[C]1[C][C]([C]C(=[C][C])[C]1[C])C(=[C])[C];161.0953:[C]1[C][C]([C]C(=[C][C]=O)[C]1[C])[C]=[C];173.1335:[C]1[C][C]([C]C(=[C][C])C1([C])[C])C(=[C])[C];174.1391:[C]1[C][C]([C]C(=[C][C])C1([C])[C])C(=[C])[C];175.1121:[C]1[C][C][C]C2=C([C][C][C]C12[C])[C]=O;175.1487:[C]1[C][C]([C]C(=[C][C])C1([C])[C])C(=[C])[C];177.1282:[C]1[C][C]([C]C(=[C][C]=O)[C]1[C])C(=[C])[C];193.1595:[C]1[C][C]([C]C2=[C][C][C]([C]C12[C])[O])[C]=[C];199.1477:[C]1[C][C]([C]C2=C([C][C][C]C12[C])[C])C(=[C])[C];200.1528:[C]1[C][C]([C]C2=C([C][C][C]C12[C])[C])C(=[C])[C];201.1633:[C]1[C][C]([C]C2=C([C][C][C]C12[C])[C])C(=[C])[C];217.1594:[C]1[C][C]([C]C2=C([C][C][C]C12[C])[C]=O)C(=[C])[C] 234.161979944 CNP0248843 C15H22O2 43.0179:[C2H4O-H]+;59.0481:[C3H6O]+H+;79.055:[C6H9-2H]+;81.0702:[C6H10-H]+;92.0576:[C7H10-2H]+;93.0707:[C7H10-H]+;95.0492:[C6H6O]+H+;95.0865:[C7H12-H]+;97.1022:[C7H12]+H+;106.0406:[C7H8O-2H]+;107.0859:[C8H12-H]+;111.0827:[C7H9O+H]+H+;119.0852:[C9H12-H]+;121.1013:[C9H12]+H+;123.1178:[C9H15]+;125.0952:[C8H11O+H]+H+;133.1007:[C10H14-H]+;135.08:[C9H11O]+;136.1213:[C10H15]+H+;137.0939:[C9H13O]+;145.1008:[C11H15-2H]+;147.1185:[C11H15]+;158.107:[C12H16-2H]+;159.1169:[C12H17-2H]+;160.1199:[C12H17-H]+;161.0953:[C11H13O]+;173.1335:[C13H19-2H]+;174.1391:[C13H19-H]+;175.1121:[C12H15O]+;175.1487:[C13H19]+;177.1282:[C12H16O]+H+;193.1595:[C13H18O+2H]+H+;199.1477:[C15H20-H]+;200.1528:[C15H20]+;201.1633:[C15H20]+H+;217.1594:[C15H20O]+H+ UHFFFAOYSA JLCOMVDBEFCUQQ 491.68481624649087 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;106.0406_27.3;107.0859_233.1;111.0827_32.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;145.1008_36.6;147.1185_44.0;158.107_39.3;159.1169_999.0;160.1199_159.8;161.0953_32.6;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 36 63 722 722_CNP0248843 0.8380883424863784 0.6701217385336353 InChI=1S/C15H22O2/c1-8-5-6-10(16)9-7-11(17)12-13(14(12,2)3)15(8,9)4/h7-8,10,12-13,16H,5-6H2,1-4H3 796.0;696.0;1492.0;1392.0;1903.0;1592.0;1492.0;796.0;1392.0;1392.0;1520.0;1592.0;1320.0;1060.0;1156.0;1056.0;1256.0;960.0;1539.0;1439.0;1144.0;1492.0;796.0;1492.0;1639.0;1539.0;1439.0;1044.0;1520.0;1420.0;796.0;1320.0;696.0;960.0;1303.0;1203.0;1103.0;360.0 2 43.0179:[C]([C])[O];59.0481:[C]([C])[C][O];79.055:[C]([C])[C]([C])[C]=[C];81.0702:[C]([C])[C]([C])[C]=[C];91.0546:[C]([C])[C]1[C]C1([C])[C];92.0576:[C]([C])([C])[C]([C])[C]=[C];93.0707:[C]([C])([C])[C]([C])[C]=[C];95.0492:[C]1([C]=O)[C]C1([C])[C];95.0865:[C]([C])([C])[C]([C])[C]=[C];97.1022:[C][C][C]([C])[C]([C])[C];105.0697:[C]1[C][C]([C])[C]([C])[C][C]1;106.0406:[C]([C])[C]([C])[C]=[C][C]=O;107.0859:[C]1[C][C]([C])[C]([C])[C][C]1;111.0827:C([C])([C]1[C]C1([C])[C])=O;119.0852:[C]1[C][C]([C])[C]([C])C(=[C])[C]1;121.1013:[C]1[C][C]([C])[C]([C])C(=[C])[C]1;123.1178:[C]1[C][C]([C])[C]([C])C(=[C])[C]1;125.0952:[C]1[C][C]([C])[C]([C])[C][C]1[O];131.0851:[C]1=[C][C][C]2[C](C2([C])[C])[C]1[C];133.1007:[C]1=[C][C][C]2[C](C2([C])[C])[C]1[C];135.08:[C]1=[C]C([C]2[C]([C]2[C])[C]1[C])=O;136.1213:[C]([C])([C])[C]([C])[C]1[C]C1([C])[C];137.0939:[C]1[C][C]([C])[C]([C])C(=[C])[C]1[O];147.1185:[C]([C])C([C])([C]=[C])[C]1[C]C1([C])[C];158.107:[C]([C])C1([C])[C]=[C][C][C]2[C]1C2([C])[C];159.1169:[C]([C])C1([C])[C]=[C][C][C]2[C]1C2([C])[C];160.1199:[C]([C])C1([C])[C]=[C][C][C]2[C]1C2([C])[C];161.0953:[C]1=[C]C([C]2[C](C2([C])[C])C1([C])[C])=O;173.1335:[C]1[C][C]([C])C([C])([C][C]1)[C]2[C]C2([C])[C];174.1391:[C]1[C][C]([C])C([C])([C][C]1)[C]2[C]C2([C])[C];175.1121:[C]([C])C1([C])[C]=[C]C([C]2[C]1C2([C])[C])=O;175.1487:[C]1[C][C]([C])C([C])([C][C]1)[C]2[C]C2([C])[C];177.1282:[C]([C])C1([C])[C]=[C]C([C]2[C]1C2([C])[C])=O;193.1595:[C]1[C][C]([C])C([C])([C][C]1[O])[C]2[C]C2([C])[C];199.1477:[C]1[C][C]([C])C2([C])C(=[C][C][C]3[C]2C3([C])[C])[C]1;200.1528:[C]1[C][C]([C])C2([C])C(=[C][C][C]3[C]2C3([C])[C])[C]1;201.1633:[C]1[C][C]([C])C2([C])C(=[C][C][C]3[C]2C3([C])[C])[C]1;217.1594:[C]1[C][C]([C])C2([C])C(=[C]C([C]3[C]2C3([C])[C])=O)[C]1 234.161979944 CNP0230751 C15H22O2 43.0179:[C2H4O-H]+;59.0481:[C3H6O]+H+;79.055:[C6H8-H]+;81.0702:[C6H8]+H+;91.0546:[C7H9-2H]+;92.0576:[C7H10-2H]+;93.0707:[C7H10-H]+;95.0492:[C6H8O-H]+;95.0865:[C7H10]+H+;97.1022:[C7H12]+H+;105.0697:[C8H11-2H]+;106.0406:[C7H8O-2H]+;107.0859:[C8H11]+;111.0827:[C7H9O+H]+H+;119.0852:[C9H12-H]+;121.1013:[C9H12]+H+;123.1178:[C9H12+2H]+H+;125.0952:[C8H13O]+;131.0851:[C10H12-H]+;133.1007:[C10H12]+H+;135.08:[C9H9O+H]+H+;136.1213:[C10H17-H]+;137.0939:[C9H14O-H]+;147.1185:[C11H16-H]+;158.107:[C12H16-2H]+;159.1169:[C12H16-H]+;160.1199:[C12H16]+;161.0953:[C11H13O]+;173.1335:[C13H19-2H]+;174.1391:[C13H19-H]+;175.1121:[C12H16O-H]+;175.1487:[C13H19]+;177.1282:[C12H16O]+H+;193.1595:[C13H21O]+;199.1477:[C15H21-2H]+;200.1528:[C15H21-H]+;201.1633:[C15H21]+;217.1594:[C15H20O]+H+ UHFFFAOYSA KDPNSOLPHGZUAY 491.2360973832137 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0697_93.2;106.0406_27.3;107.0859_233.1;111.0827_32.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;131.0851_93.2;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;147.1185_44.0;158.107_39.3;159.1169_999.0;160.1199_159.8;161.0953_32.6;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 38 63 722 722_CNP0230751 0.8384592443772134 0.6696064279345079 InChI=1S/C15H22O2/c1-8(2)15-12-5-10(4)13(16)7-11(12)9(3)6-14(15)17/h5,9,11-13,16H,6-7H2,1-4H3 696.0;1060.0;1539.0;1439.0;1156.0;1056.0;1056.0;796.0;1256.0;1756.0;1508.0;1044.0;696.0;1156.0;1056.0;1256.0;696.0;1156.0;1044.0;1156.0;796.0;1256.0;1156.0;1056.0;1903.0;1592.0;1156.0;1156.0;1056.0;972.0;1056.0;960.0;696.0;1303.0;1203.0;1103.0;360.0 2 43.0179:[C]([C])=O;59.0481:[C]([C])[C][O];79.055:C([C])([C])=[C][C][C];81.0702:C([C])([C])=[C][C][C];91.0546:C1([C])=[C][C][C][C][C]1;92.0576:C1([C])=[C][C][C][C][C]1;93.0707:C1([C])=[C][C][C][C][C]1;95.0492:C([C])([C])=[C]C([C])=O;95.0865:C1([C])=[C][C][C][C][C]1;97.1022:[C]([C])([C])[C]([C])[C][C];106.0406:[C]1([C])[C]C([C][C][C]1)=O;107.0859:C([C])([C])=[C][C][C]=[C][C];111.0827:C1([C])=[C][C][C][C][C]1[O];119.0852:[C]([C])[C]1[C][C]C([C])=[C][C]1;121.1013:[C]([C])[C]1[C][C]C([C])=[C][C]1;123.1178:[C]([C])[C]1[C][C]C([C])=[C][C]1;125.0952:C([C])([C])=[C]C([C][C][C])=O;133.1007:[C]([C])([C])[C]1[C][C]C([C])=[C][C]1;135.08:[C]([C])=C1[C][C][C]([C])[C]C1=O;136.1213:[C]([C])([C])[C]1[C][C]C([C])=[C][C]1;137.0939:[C]([C])[C]1[C][C](C([C])=[C][C]1)[O];144.0913:C([C])([C])=[C][C]1[C]=C([C])[C][C][C]1;145.1008:C([C])([C])=[C][C]1[C]=C([C])[C][C][C]1;147.1185:C([C])([C])=[C][C]1[C]=C([C])[C][C][C]1;159.1169:C([C])([C])=C1[C]([C])[C]([C])[C]([C])[C][C]1;160.1199:C([C])([C])=[C][C]([C]=[C][C])[C][C]([C])[C];161.0953:[C]([C])([C][C]=O)[C]1[C][C]C([C])=[C][C]1;173.1335:C([C])([C])=[C][C]1[C]=C([C])[C][C][C]1[C][C];174.1391:C([C])([C])=[C][C]1[C]=C([C])[C][C][C]1[C][C];175.1121:[C]1([C])[C]C([C][C]2[C]=C([C])[C][C][C]12)=O;175.1487:C([C])([C])=[C][C]1[C]=C([C])[C][C][C]1[C][C];177.1282:C([C])([C])=C1[C]([C])[C]([C])[C]([C])[C]C1=O;193.1595:C([C])([C])=[C][C]1[C]=C([C])[C]([C][C]1[C][C])[O];199.1477:C([C])([C])=C1[C]2[C]=C([C])[C][C][C]2[C]([C])[C][C]1;200.1528:C([C])([C])=C1[C]2[C]=C([C])[C][C][C]2[C]([C])[C][C]1;201.1633:C([C])([C])=C1[C]2[C]=C([C])[C][C][C]2[C]([C])[C][C]1;217.1594:C([C])([C])=C1[C]2[C]=C([C])[C][C][C]2[C]([C])[C]C1=O 234.161979944 CNP0106445 C15H22O2 43.0179:[C2H2O]+H+;59.0481:[C3H5O+H]+H+;79.055:[C6H8-H]+;81.0702:[C6H8]+H+;91.0546:[C7H8-H]+;92.0576:[C7H8]+;93.0707:[C7H8]+H+;95.0492:[C6H8O-H]+;95.0865:[C7H8+2H]+H+;97.1022:[C7H11+H]+H+;106.0406:[C7H8O-2H]+;107.0859:[C8H11]+;111.0827:[C7H10O]+H+;119.0852:[C9H12-H]+;121.1013:[C9H12]+H+;123.1178:[C9H12+2H]+H+;125.0952:[C8H12O]+H+;133.1007:[C10H14-H]+;135.08:[C9H11O]+;136.1213:[C10H14+H]+H+;137.0939:[C9H14O-H]+;144.0913:[C11H14-2H]+;145.1008:[C11H14-H]+;147.1185:[C11H14]+H+;159.1169:[C12H17-2H]+;160.1199:[C12H18-2H]+;161.0953:[C11H14O-H]+;173.1335:[C13H18-H]+;174.1391:[C13H18]+;175.1121:[C12H14O]+H+;175.1487:[C13H18]+H+;177.1282:[C12H17O]+;193.1595:[C13H20O]+H+;199.1477:[C15H21-2H]+;200.1528:[C15H21-H]+;201.1633:[C15H21]+;217.1594:[C15H20O]+H+ UHFFFAOYSA PWTGCBCZHGUOFW 490.85834636709313 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;106.0406_27.3;107.0859_233.1;111.0827_32.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;144.0913_39.3;145.1008_36.6;147.1185_44.0;159.1169_999.0;160.1199_159.8;161.0953_32.6;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 37 63 722 722_CNP0106445 0.8374439120232936 0.6675330831250057 InChI=1S/C15H22O2/c1-9(2)12-5-4-10(3)15-13(12)6-11(8-16)7-14(15)17/h6-7,9-10,12,16-17H,4-5,8H2,1-3H3 1224.0;2384.0;2020.0;1772.0;1672.0;1572.0;1672.0;1244.0;1044.0;1056.0;1672.0;1156.0;1572.0;2184.0;1772.0;1572.0;1672.0;1572.0;1672.0;1244.0;1224.0;1672.0;1784.0;1584.0;1772.0;1672.0;1572.0;696.0;1784.0;1584.0;1572.0;808.0;1572.0;1244.0;1224.0;720.0;820.0;920.0;360.0 2 43.0179:[c][C][O];79.055:[C]([C])([C])[C][c][c];81.0702:[C]([C])([C])[C]([C])[c];91.0546:[C]1[C][C]([C])[c][c][C]1;92.0576:[C]1[C][C]([C])[c][c][C]1;93.0707:[C]1[C][C]([C])[c][c][C]1;95.0492:[C]([C])([C])[c]c([c])[O];95.0865:[C]([C][C][C])[C][C][C];97.1022:[C]([C][C][C])[C][C][C];105.0445:c1([c][c][c]c([c]1)[O])[C];105.0697:[C]1[C][C]([C])[c]c([c])[C]1;106.0406:c1([c][c][c]c([c]1)[O])[C];107.0859:[C]1[C][C]([C])[c]c([c])[C]1;111.0827:[C][C][C]([C])[c]c([c])[O];119.0852:[C]1[C][C]([C])[c][c][C]1[C][C];121.1013:[C]1[C][C]([C])[c][c][C]1[C][C];123.1178:[C]1[C][C]([C])[c][c][C]1[C][C];125.0952:[C]([C])([C])[C][c][c][c][C][O];133.1007:[C]1[C][C]([C])[c]c([c])[C]1[C][C];135.08:[C]([C])([C])c1[c][c][c][c]c1[O];136.1213:[C]1[C][C]([C])[c][c][C]1[C]([C])[C];137.0939:[C]1[C][C]([C])c(c([c])[C]1)[c][O];145.1008:[C]1[C][C]([C])c([c][C]1[C]([C])[C])[c];147.1185:[C]1[C][C]([C])c([c][C]1[C]([C])[C])[c];158.107:[C]1[C][C]([C])[c]c([c][c])[C]1[C]([C])[C];159.1169:[C]1[C][C]([C])[c]c([c][c])[C]1[C]([C])[C];160.1199:[C]1[C][C]([C])[c]c([c][c])[C]1[C]([C])[C];161.0953:[C]1[C][C]([C])c2c([c][c][c]c2[O])[C]1;171.1167:[C]1[C][C]([C])c(c([c])[C]1[C]([C])[C])[c][c];173.1335:[C]1[C][C]([C])c(c([c])[C]1[C]([C])[C])[c][c];174.1391:[C]1[C][C]([C])[c]c([c][c][c])[C]1[C]([C])[C];175.1121:[C]1[C][C]([C])c2c([c]c([c]c2[O])[C])[C]1;175.1487:[C]1[C][C]([C])[c]c([c][c][c])[C]1[C]([C])[C];177.1282:[C]([C])([C])[C]c1[c][c][c]c(c1[C][C])[O];193.1595:[C]1[C][C]([C])[c]c([c][c][C][O])[C]1[C]([C])[C];199.1477:[C]1[C][C]([C])c2c([c]c([c][c]2)[C])[C]1[C]([C])[C];200.1528:[C]1[C][C]([C])c2c([c]c([c][c]2)[C])[C]1[C]([C])[C];201.1633:[C]1[C][C]([C])c2c([c]c([c][c]2)[C])[C]1[C]([C])[C];217.1594:[C]1[C][C]([C])c2c([c]c([c]c2[O])[C])[C]1[C]([C])[C] 234.161979944 CNP0147278 C15H22O2 43.0179:[C2H3O]+;79.055:[C6H9-2H]+;81.0702:[C6H10-H]+;91.0546:[C7H9-2H]+;92.0576:[C7H9-H]+;93.0707:[C7H9]+;95.0492:[C6H8O-H]+;95.0865:[C7H13-2H]+;97.1022:[C7H13]+;105.0445:[C7H4O]+H+;105.0697:[C8H10-H]+;106.0406:[C7H4O+H]+H+;107.0859:[C8H10]+H+;111.0827:[C7H10O]+H+;119.0852:[C9H13-2H]+;121.1013:[C9H13]+;123.1178:[C9H13+H]+H+;125.0952:[C8H12O]+H+;133.1007:[C10H14-H]+;135.08:[C9H8O+2H]+H+;136.1213:[C10H16]+;137.0939:[C9H11O+H]+H+;145.1008:[C11H15-2H]+;147.1185:[C11H15]+;158.107:[C12H16-2H]+;159.1169:[C12H16-H]+;160.1199:[C12H16]+;161.0953:[C11H12O]+H+;171.1167:[C13H17-2H]+;173.1335:[C13H17]+;174.1391:[C13H18]+;175.1121:[C12H13O+H]+H+;175.1487:[C13H18]+H+;177.1282:[C12H14O+2H]+H+;193.1595:[C13H20O]+H+;199.1477:[C15H18]+H+;200.1528:[C15H18+H]+H+;201.1633:[C15H18+2H]+H+;217.1594:[C15H20O]+H+ UHFFFAOYSA ZCURUYBTMVDZFO 489.3384705681401 43.0179_37.3;79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0445_28.6;105.0697_93.2;106.0406_27.3;107.0859_233.1;111.0827_32.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;145.1008_36.6;147.1185_44.0;158.107_39.3;159.1169_999.0;160.1199_159.8;161.0953_32.6;171.1167_42.0;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 39 63 722 722_CNP0147278 0.847198701626689 0.6663861470170624 InChI=1S/C15H22O2/c1-10(2)7-13(16)9-12(4)14-6-5-11(3)8-15(14)17/h5-6,8,12-13,16-17H,1,7,9H2,2-4H3 796.0;696.0;908.0;708.0;808.0;908.0;1572.0;896.0;1672.0;1672.0;448.0;908.0;796.0;908.0;708.0;808.0;1572.0;1684.0;1572.0;908.0;808.0;708.0;908.0;348.0;1684.0;448.0;1784.0;1584.0;708.0;1684.0;1584.0;708.0;1584.0;808.0;1224.0;720.0;820.0;920.0;360.0 2 43.0179:[C]([C])[O];59.0481:[C]([C])([C])[O];79.055:C(=[C])([C])[C][C][C];81.0702:C(=[C])([C])[C][C][C];91.0546:[c]1[c]c([C])[c][c][c]1;92.0576:[c]1[c]c([C])[c][c][c]1;93.0707:[c]([c][c][C])[c][C][C];95.0492:[c]1[c][c][c]c([c]1)[O];95.0865:[c]([c][c][C])[c][C][C];105.0697:[c]([c]c([C])[c])[c][C][C];106.0406:[c]1[c]c([C])[c]c([c]1)[O];107.0859:C(=[C])([C])[C][C][C][C][C];111.0827:[C](=[C])[C][C]([C][C][C])[O];115.054:[c]1[c]c([C])[c][c]c1[C][C];117.0696:[c]1[c]c([C])[c][c]c1[C][C];119.0852:[c]1[c]c([C])[c][c]c1[C][C];121.1013:[c]([c]c([C])[c])[c][C]([C])[C];123.1178:C(=[C])([C])[C][C][C][C]([C])[c];125.0952:[C](=[C])[C][C]([C][C]([C])[c])[O];128.0619:[c]1[c]c([C])[c][c]c1[C]([C])[C];129.0699:[c]1[c]c([C])[c][c]c1[C]([C])[C];131.0851:[c]1[c]c([C])[c][c]c1[C]([C])[C];133.1007:[c]1[c]c([C])[c][c]c1[C]([C])[C];135.08:[c]1[c]c([C])[c]c(c1[C][C])[O];136.1213:C(=[C])([C])[C][C][C][C]([C])[c][c];137.0939:[c]1[c]c([C])[c]c(c1[C][C])[O];145.1008:[c]([c])[c][C]([C])[C][C][C]C(=[C])[C];147.1185:[c]([c])[c][C]([C])[C][C][C]C(=[C])[C];161.0953:[c]1[c]c([C])[c]c(c1[C]([C])[C][C])[O];173.1335:[c]([c][c][C])[c][C]([C])[C][C][C]C(=[C])[C];174.1391:[c]([c][c][C])[c][C]([C])[C][C][C]C(=[C])[C];175.1121:[c]1[c]c([C])[c]c(c1[C]([C])[C][C][C])[O];175.1487:[c]([c][c][C])[c][C]([C])[C][C][C]C(=[C])[C];177.1282:[c]1[c]c([C])[c]c(c1[C]([C])[C][C][C])[O];193.1595:[c]([c][c][C])[c][C]([C])[C][C]([C]C(=[C])[C])[O];199.1477:[c]1[c]c([C])[c][c]c1[C]([C])[C][C][C]C(=[C])[C];200.1528:[c]1[c]c([C])[c][c]c1[C]([C])[C][C][C]C(=[C])[C];201.1633:[c]1[c]c([C])[c][c]c1[C]([C])[C][C][C]C(=[C])[C];217.1594:[c]1[c]c([C])[c]c(c1[C]([C])[C][C][C]C(=[C])[C])[O] 234.161979944 CNP0210291 C15H22O2 43.0179:[C2H4O-H]+;59.0481:[C3H6O]+H+;79.055:[C6H9-2H]+;81.0702:[C6H9]+;91.0546:[C7H5+H]+H+;92.0576:[C7H5+2H]+H+;93.0707:[C7H9]+;95.0492:[C6H4O+2H]+H+;95.0865:[C7H9+H]+H+;105.0697:[C8H10-H]+;106.0406:[C7H7O-H]+;107.0859:[C8H13-2H]+;111.0827:[C7H12O-H]+;115.054:[C9H9-2H]+;117.0696:[C9H9]+;119.0852:[C9H9+H]+H+;121.1013:[C9H12]+H+;123.1178:[C9H13+H]+H+;125.0952:[C8H12O]+H+;128.0619:[C10H10-2H]+;129.0699:[C10H10-H]+;131.0851:[C10H10]+H+;133.1007:[C10H10+2H]+H+;135.08:[C9H11O]+;136.1213:[C10H14+H]+H+;137.0939:[C9H11O+H]+H+;145.1008:[C11H15-2H]+;147.1185:[C11H15]+;161.0953:[C11H13O]+;173.1335:[C13H18-H]+;174.1391:[C13H18]+;175.1121:[C12H15O]+;175.1487:[C13H18]+H+;177.1282:[C12H15O+H]+H+;193.1595:[C13H20O]+H+;199.1477:[C15H18]+H+;200.1528:[C15H18+H]+H+;201.1633:[C15H18+2H]+H+;217.1594:[C15H20O]+H+ UHFFFAOYSA OVDFVUUIIKUOSJ 488.4977033086764 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;105.0697_93.2;106.0406_27.3;107.0859_233.1;111.0827_32.6;115.054_79.9;117.0696_86.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;128.0619_51.3;129.0699_133.2;131.0851_93.2;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;145.1008_36.6;147.1185_44.0;161.0953_32.6;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 39 63 722 722_CNP0210291 0.8500719858688675 0.6657952477415237 InChI=1S/C15H22O2/c1-9-5-6-12-10(2)13(16)14(17)11(3)15(12,4)8-7-9/h7,11,14,17H,5-6,8H2,1-4H3 1044.0;696.0;1408.0;796.0;1856.0;1592.0;1492.0;1320.0;1392.0;1492.0;1408.0;1592.0;1044.0;1592.0;1492.0;960.0;1060.0;1592.0;1244.0;1044.0;1044.0;1144.0;1144.0;796.0;1520.0;1244.0;1144.0;1044.0;796.0;796.0;696.0;1144.0;1203.0;1103.0;1103.0;360.0 2 43.0179:[C]([C])[O];59.0481:[C]([C])[C][O];79.055:[C]([C]C([C])=[C])[C];81.0702:[C][C]C([C])=[C][C];91.0546:[C]([C]=[C][C])[C]([C])[C];92.0576:[C]([C])=C([C])[C]([C])[C];93.0707:[C]([C])=C([C])[C]([C])[C];95.0492:[C]([C])C([C][C][C])=O;95.0865:[C]([C])=C([C])[C]([C])[C];97.1022:[C]([C]=C([C])[C])[C][C];105.0697:[C]1[C][C]=[C][C][C]([C])[C]1;106.0406:C([C])(=[C][C]([C])[C])[C]=O;107.0859:[C]([C]C([C])=[C])[C]=[C][C];111.0827:C([C])(=[C][C]([C])[C])[C]=O;119.0852:[C]([C]=[C][C])[C]([C])[C]=[C][C];121.1013:[C]1[C]C([C])=[C][C][C]([C])[C]1;123.1178:[C]1[C]C([C])=[C][C][C]([C])[C]1;125.0952:C([C])(=C([C])[C]([C])[C])[C]=O;131.0851:[C]1[C][C]=[C][C][C]([C])C1=[C][C];133.1007:[C]1[C][C]=[C][C][C]([C])C1=[C][C];135.08:[C]([C]C([C])=[C])[C]=C([C])[C]=O;136.1213:[C][C]C([C])=[C][C][C]([C])[C][C];137.0939:[C]([C]C([C])=[C])[C]=C([C])[C]=O;147.1185:[C]1[C]C([C])=[C][C][C]([C])C1=[C][C];158.107:[C]1[C]C([C])=[C][C]C([C])([C]([C])[C])[C]1;159.1169:[C]1[C][C]=[C][C]C([C])([C][C])C1=[C][C];160.1199:[C]1[C][C]=[C][C]C([C])([C][C])C1=[C][C];161.0953:[C]1[C][C]=[C][C][C]([C])C1=C([C])[C]=O;175.1121:[C]1[C]C([C])=[C][C][C]([C])C1=C([C])[C]=O;175.1487:[C]1[C]C([C])=[C][C]C([C])([C][C])C1=[C][C];177.1282:[C]1[C]C([C])=[C][C][C]([C])C1=C([C])[C]=O;193.1595:[C]1[C][C]=[C][C]C([C])([C]([C])[C][O])C1=[C][C];199.1477:[C]1[C]C([C])=[C][C]C2([C])[C]([C])[C][C]C([C])=C12;200.1528:[C]1[C]C([C])=[C][C]C2([C])[C]([C])[C][C]C([C])=C12;201.1633:[C]1[C]C([C])=[C][C]C2([C])[C]([C])[C][C]C([C])=C12;217.1594:[C]1[C]C([C])=[C][C]C2([C])[C]([C])[C]C(C([C])=C12)=O 234.161979944 CNP0189164 C15H22O2 43.0179:[C2H3O]+;59.0481:[C3H6O]+H+;79.055:[C6H8-H]+;81.0702:[C6H10-H]+;91.0546:[C7H9-2H]+;92.0576:[C7H10-2H]+;93.0707:[C7H10-H]+;95.0492:[C6H7O]+;95.0865:[C7H10]+H+;97.1022:[C7H11+H]+H+;105.0697:[C8H10-H]+;106.0406:[C7H8O-2H]+;107.0859:[C8H11]+;111.0827:[C7H8O+2H]+H+;119.0852:[C9H12-H]+;121.1013:[C9H13]+;123.1178:[C9H13+H]+H+;125.0952:[C8H10O+2H]+H+;131.0851:[C10H13-2H]+;133.1007:[C10H13]+;135.08:[C9H11O]+;136.1213:[C10H17-H]+;137.0939:[C9H11O+H]+H+;147.1185:[C11H16-H]+;158.107:[C12H16-2H]+;159.1169:[C12H17-2H]+;160.1199:[C12H17-H]+;161.0953:[C11H13O]+;175.1121:[C12H16O-H]+;175.1487:[C13H20-H]+;177.1282:[C12H16O]+H+;193.1595:[C13H19O+H]+H+;199.1477:[C15H20-H]+;200.1528:[C15H20]+;201.1633:[C15H20]+H+;217.1594:[C15H20O]+H+ UHFFFAOYSA FUPXAIKSURJKNB 488.0645416346537 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0697_93.2;106.0406_27.3;107.0859_233.1;111.0827_32.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;131.0851_93.2;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;147.1185_44.0;158.107_39.3;159.1169_999.0;160.1199_159.8;161.0953_32.6;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 36 63 722 722_CNP0189164 0.8359593484296219 0.6649988211901617 InChI=1S/C15H22O2/c1-8-7-9(16)12-13-11(8)15(12,4)10(17)5-6-14(13,2)3/h7,10-13,17H,5-6H2,1-4H3 796.0;696.0;1256.0;1056.0;1856.0;1756.0;1656.0;1392.0;1492.0;1392.0;1592.0;1492.0;1492.0;1392.0;1392.0;1539.0;1439.0;1492.0;1392.0;1392.0;1856.0;696.0;1392.0;1392.0;1156.0;1639.0;1539.0;1439.0;1044.0;1520.0;1420.0;796.0;1320.0;696.0;960.0;1203.0;1103.0;1103.0;360.0 2 43.0179:[C]([C])[O];59.0481:[C][C][C][O];79.055:[C]([C][C])[C]([C])[C];81.0702:[C]([C][C])[C]([C])[C];91.0546:[C]([C])[C]1[C][C][C]1[C];92.0576:[C]([C])[C]1[C][C][C]1[C];93.0707:[C]([C])[C]1[C][C][C]1[C];95.0492:[C]1([C]=O)[C][C][C]1[C];95.0865:[C]([C])C([C])([C])[C][C];97.1022:[C]([C])C([C])([C])[C][C];105.0445:C1([C])=[C]C([C][C][C]1)=O;105.0697:C([C])(=[C])[C]1[C][C][C]1[C];106.0406:C1([C])=[C]C([C][C][C]1)=O;107.0859:C([C])(=[C])[C]1[C][C][C]1[C];111.0827:[C]([C]=O)[C]C([C])([C])[C];117.0696:C1([C])=[C][C][C]2[C][C]1[C]2[C];119.0852:C1([C])=[C][C][C]2[C][C]1[C]2[C];121.1013:C([C])(=[C])[C][C]C([C])([C])[C];123.1178:C([C])(=[C])[C][C]C([C])([C])[C];125.0952:C([C])(=[C])[C][C]([C])[C]([C])[O];133.1007:[C]([C])[C]1[C]([C][C]1[C])[C]([C])[C];135.08:C1([C])=[C]C([C]2[C][C]1[C]2[C])=O;136.1213:[C]([C])C([C])([C])[C][C]C([C])=[C];137.0939:[C]1([C]=O)[C]([C][C]1[C])[C]([C])[C];147.1185:[C]1[C][C]C2([C])[C][C]([C]2)C1([C])[C];158.107:C1([C])=[C][C][C]2[C]([C]1[C]2[C])[C]([C])[C];159.1169:C1([C])=[C][C][C]2[C]([C]1[C]2[C])[C]([C])[C];160.1199:C1([C])=[C][C][C]2[C]([C]1[C]2[C])[C]([C])[C];161.0953:[C]1=[C]C([C]2[C]([C]1[C]2[C])[C]([C])[C])=O;173.1335:[C]1[C][C]C2([C])[C]([C][C])[C]([C]2)C1([C])[C];174.1391:[C]1[C][C]C2([C])[C]([C][C])[C]([C]2)C1([C])[C];175.1121:C1([C])=[C]C([C]2[C]([C]1[C]2[C])[C]([C])[C])=O;175.1487:[C]1[C][C]C2([C])[C]([C][C])[C]([C]2)C1([C])[C];177.1282:C1([C])=[C]C([C]2[C]([C]1[C]2[C])[C]([C])[C])=O;193.1595:[C]1[C][C](C2([C])[C]([C][C])[C]([C]2)C1([C])[C])[O];199.1477:[C]1[C][C]C2([C])[C]3C([C])=[C][C][C]2[C]3C1([C])[C];200.1528:[C]1[C][C]C2([C])[C]3C([C])=[C][C][C]2[C]3C1([C])[C];201.1633:[C]1[C][C]C2([C])[C]3C([C])=[C][C][C]2[C]3C1([C])[C];217.1594:[C]1[C][C]C2([C])[C]3C([C])=[C]C([C]2[C]3C1([C])[C])=O 234.161979944 CNP0228364 C15H22O2 43.0179:[C2H4O-H]+;59.0481:[C3H6O]+H+;79.055:[C6H9-2H]+;81.0702:[C6H9]+;91.0546:[C7H9-2H]+;92.0576:[C7H9-H]+;93.0707:[C7H9]+;95.0492:[C6H6O]+H+;95.0865:[C7H12-H]+;97.1022:[C7H12]+H+;105.0445:[C7H7O-2H]+;105.0697:[C8H10-H]+;106.0406:[C7H7O-H]+;107.0859:[C8H10]+H+;111.0827:[C7H10O]+H+;117.0696:[C9H10-H]+;119.0852:[C9H10]+H+;121.1013:[C9H14-H]+;123.1178:[C9H14]+H+;125.0952:[C8H12O]+H+;133.1007:[C10H15-2H]+;135.08:[C9H10O]+H+;136.1213:[C10H16]+;137.0939:[C9H12O]+H+;147.1185:[C11H16-H]+;158.107:[C12H16-2H]+;159.1169:[C12H16-H]+;160.1199:[C12H16]+;161.0953:[C11H13O]+;173.1335:[C13H19-2H]+;174.1391:[C13H19-H]+;175.1121:[C12H16O-H]+;175.1487:[C13H19]+;177.1282:[C12H16O]+H+;193.1595:[C13H21O]+;199.1477:[C15H20-H]+;200.1528:[C15H20]+;201.1633:[C15H20]+H+;217.1594:[C15H20O]+H+ UHFFFAOYSA OHOHYEGETNXOJK 487.4807171615072 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0445_28.6;105.0697_93.2;106.0406_27.3;107.0859_233.1;111.0827_32.6;117.0696_86.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;147.1185_44.0;158.107_39.3;159.1169_999.0;160.1199_159.8;161.0953_32.6;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 39 63 722 722_CNP0228364 0.8349261222942606 0.6634530705240326 InChI=1S/C15H22O2/c1-11-4-6-14(2,7-5-11)15(3)9-13(17)8-12(15)10-16/h4,8,16H,5-7,9-10H2,1-3H3 696.0;1244.0;796.0;896.0;796.0;696.0;696.0;896.0;908.0;808.0;1492.0;1191.0;1244.0;1044.0;1144.0;1392.0;1244.0;1044.0;696.0;1244.0;1508.0;1308.0;1244.0;1144.0;1144.0;1156.0;1056.0;1044.0;1044.0;796.0;696.0;1303.0;1203.0;1103.0;360.0 2 43.0179:[C]([C])=O;79.055:[C]([C]=[C][C])[C][C];81.0702:[C][C]=C([C])[C][C];92.0576:[C]1[C]=[C][C][C][C]1[C];93.0707:[C]1[C]=[C][C][C][C]1[C];95.0492:[C]1=[C]C([C][C]1[C])=O;95.0865:[C]1[C]=[C][C][C][C]1[C];97.1022:[C]1[C]=[C][C][C][C]1[C];105.0445:C1(=[C]C([C][C]1[C])=O)[C];106.0406:C1(=[C]C([C][C]1[C])=O)[C];107.0859:[C]([C]=[C][C])[C]([C])[C][C];111.0827:C1(=[C][C][C][C]1[C])[C][O];119.0852:[C]1[C]=[C][C][C]C1([C])[C][C];121.1013:[C]1[C]=[C][C][C]C1([C])[C][C];123.1178:[C]1[C]=[C][C][C]C1([C])[C][C];125.0952:[C]([C][C]([C])C([C])([C])[C])=O;133.1007:[C]1[C]=[C][C][C]C1([C])[C]([C])[C];135.08:[C]1=[C]C([C]C1([C])[C]([C])[C])=O;136.1213:[C]1[C]=C([C])[C][C]C1([C])[C][C];137.0939:[C]1=[C]C([C]C1([C])[C]([C])[C])=O;145.1008:[C]1[C]=C([C])[C][C]C1([C])[C]([C])[C];147.1185:[C]1[C]=C([C])[C][C]C1([C])[C]([C])[C];159.1169:[C]1[C]=C([C])[C][C]C1([C])[C]([C])[C]=[C];160.1199:[C]1[C]=C([C])[C][C]C1([C])[C]([C])[C]=[C];161.0953:[C]([C])C([C])([C])C1([C])[C]C([C]=[C]1)=O;173.1335:[C]1[C]=C([C])[C][C]C1([C])[C]([C])C(=[C])[C];174.1391:[C]1[C]=C([C])[C][C]C1([C])[C]([C])C(=[C])[C];175.1121:[C]([C]=[C][C])[C]([C])C1([C])[C]C([C]=[C]1)=O;175.1487:[C]1[C]=C([C])[C][C]C1([C])C([C])([C])[C]=[C];177.1282:[C]1[C]=C([C])[C][C]C1([C])[C]([C])[C][C]=O;193.1595:[C]1[C]=C([C])[C][C]C1([C])[C]([C])C(=[C])[C][O];199.1477:[C]1[C]=C([C])[C][C]C1([C])C2([C])[C][C][C]=C2[C];200.1528:[C]1[C]=C([C])[C][C]C1([C])C2([C])[C][C][C]=C2[C];201.1633:[C]1[C]=C([C])[C][C]C1([C])C2([C])[C][C][C]=C2[C];217.1594:[C]1[C]=C([C])[C][C]C1([C])C2([C])[C]C([C]=C2[C])=O 234.161979944 CNP0304652 C15H22O2 43.0179:[C2H2O]+H+;79.055:[C6H9-2H]+;81.0702:[C6H10-H]+;92.0576:[C7H10-2H]+;93.0707:[C7H10-H]+;95.0492:[C6H6O]+H+;95.0865:[C7H10]+H+;97.1022:[C7H10+2H]+H+;105.0445:[C7H7O-2H]+;106.0406:[C7H7O-H]+;107.0859:[C8H12-H]+;111.0827:[C7H9O+H]+H+;119.0852:[C9H13-2H]+;121.1013:[C9H13]+;123.1178:[C9H13+H]+H+;125.0952:[C8H12O]+H+;133.1007:[C10H15-2H]+;135.08:[C9H10O]+H+;136.1213:[C10H16]+;137.0939:[C9H10O+2H]+H+;145.1008:[C11H15-2H]+;147.1185:[C11H15]+;159.1169:[C12H17-2H]+;160.1199:[C12H17-H]+;161.0953:[C11H14O-H]+;173.1335:[C13H18-H]+;174.1391:[C13H18]+;175.1121:[C12H14O]+H+;175.1487:[C13H19]+;177.1282:[C12H18O-H]+;193.1595:[C13H20O]+H+;199.1477:[C15H21-2H]+;200.1528:[C15H21-H]+;201.1633:[C15H21]+;217.1594:[C15H20O]+H+ UHFFFAOYSA FBSYQYBRVWGYEB 486.347596892318 43.0179_37.3;79.055_58.6;81.0702_35.3;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0445_28.6;106.0406_27.3;107.0859_233.1;111.0827_32.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;145.1008_36.6;147.1185_44.0;159.1169_999.0;160.1199_159.8;161.0953_32.6;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 35 63 722 722_CNP0304652 0.8348443177634177 0.6626202832413849 InChI=1S/C15H22O2/c1-7-5-11(17)13-14(15(13,3)4)12-8(2)10(16)6-9(7)12/h6-8,11-14,17H,5H2,1-4H3 796.0;1144.0;1156.0;1056.0;1256.0;1156.0;696.0;1056.0;1256.0;1244.0;1539.0;1144.0;1439.0;796.0;1539.0;1156.0;1056.0;1044.0;796.0;696.0;1639.0;1520.0;1320.0;1256.0;1156.0;1056.0;796.0;1520.0;1420.0;1044.0;1320.0;796.0;960.0;1203.0;1103.0;1103.0;360.0 2 43.0179:[C]([C])[O];59.0481:[C][C][C][O];79.055:[C]1([C])[C]C1([C])[C];81.0702:[C]1([C])[C]C1([C])[C];92.0576:[C]([C])[C]1[C]C1([C])[C];93.0707:[C]([C])[C]1[C]C1([C])[C];95.0492:[C]1([C])C([C]=[C][C]1)=O;95.0865:[C]([C])[C]1[C]C1([C])[C];97.1022:[C]([C])[C]1[C]C1([C])[C];105.0445:[C]1([C])C([C]=C([C])[C]1)=O;105.0697:[C]([C])C1=[C][C][C]([C])[C]1;106.0406:[C]1([C])C([C]=C([C])[C]1)=O;107.0859:[C]([C])C1=[C][C][C]([C])[C]1;111.0827:[C]([C])([C]1[C]C1([C])[C])[O];119.0852:[C]([C])([C])C1=[C][C][C]([C])[C]1;121.1013:[C]([C])[C][C][C]1[C]C1([C])[C];123.1178:[C]([C])[C][C][C]1[C]C1([C])[C];125.0952:[C][C][C]([C]1[C]C1([C])[C])[O];135.08:[C]([C])([C])C1=[C]C([C]([C])[C]1)=O;137.0939:[C]([C])([C])C1=[C]C([C]([C])[C]1)=O;144.0913:[C]1([C])[C][C]=[C][C]1[C]2[C]C2([C])[C];145.1008:[C]1([C])[C][C][C]2[C]([C][C]1)C2([C])[C];147.1185:[C]1([C])[C][C][C]2[C]([C][C]1)C2([C])[C];158.107:[C]1([C])[C][C][C]2[C]([C]C1=[C])C2([C])[C];159.1169:[C]1([C])[C][C][C]2[C]([C]C1=[C])C2([C])[C];160.1199:[C]1([C])[C][C][C]2[C]([C]C1=[C])C2([C])[C];161.0953:[C]1([C])C([C]=[C][C]1[C]2[C]C2([C])[C])=O;173.1335:[C]1([C])[C][C][C]2[C]([C]([C][C])[C]1)C2([C])[C];174.1391:[C]1([C])[C][C][C]2[C]([C]([C][C])[C]1)C2([C])[C];175.1121:[C]1([C])C([C]=C([C])[C]1[C]2[C]C2([C])[C])=O;175.1487:[C]1([C])[C][C][C]2[C]([C]([C][C])[C]1)C2([C])[C];177.1282:[C]1([C])[C][C]([C]2[C]([C]C1=[C])C2([C])[C])[O];193.1595:[C]1([C])[C][C]([C]2[C]([C]([C][C])[C]1)C2([C])[C])[O];199.1477:[C]1([C])[C][C][C]2[C]([C]3[C]([C])[C][C]=C13)C2([C])[C];200.1528:[C]1([C])[C][C][C]2[C]([C]3[C]([C])[C][C]=C13)C2([C])[C];201.1633:[C]1([C])[C][C][C]2[C]([C]3[C]([C])[C][C]=C13)C2([C])[C];217.1594:[C]1([C])[C][C][C]2[C]([C]3[C]([C])C([C]=C13)=O)C2([C])[C] 234.161979944 CNP0433299 C15H22O2 43.0179:[C2H4O-H]+;59.0481:[C3H5O+H]+H+;79.055:[C6H8-H]+;81.0702:[C6H8]+H+;92.0576:[C7H10-2H]+;93.0707:[C7H10-H]+;95.0492:[C6H6O]+H+;95.0865:[C7H10]+H+;97.1022:[C7H10+2H]+H+;105.0445:[C7H7O-2H]+;105.0697:[C8H10-H]+;106.0406:[C7H7O-H]+;107.0859:[C8H10]+H+;111.0827:[C7H12O-H]+;119.0852:[C9H12-H]+;121.1013:[C9H14-H]+;123.1178:[C9H14]+H+;125.0952:[C8H13O]+;135.08:[C9H12O-H]+;137.0939:[C9H12O]+H+;144.0913:[C11H14-2H]+;145.1008:[C11H15-2H]+;147.1185:[C11H15]+;158.107:[C12H16-2H]+;159.1169:[C12H16-H]+;160.1199:[C12H16]+;161.0953:[C11H14O-H]+;173.1335:[C13H19-2H]+;174.1391:[C13H19-H]+;175.1121:[C12H15O]+;175.1487:[C13H19]+;177.1282:[C12H18O-H]+;193.1595:[C13H21O]+;199.1477:[C15H20-H]+;200.1528:[C15H20]+;201.1633:[C15H20]+H+;217.1594:[C15H20O]+H+ UHFFFAOYSA QSFFRZSIPNECKW 485.73711800295473 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0445_28.6;105.0697_93.2;106.0406_27.3;107.0859_233.1;111.0827_32.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;135.08_34.6;137.0939_28.6;144.0913_39.3;145.1008_36.6;147.1185_44.0;158.107_39.3;159.1169_999.0;160.1199_159.8;161.0953_32.6;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 37 63 722 722_CNP0433299 0.8337845189911596 0.662557003020896 InChI=1S/C15H22O2/c1-8-11(16)7-10-12(8)13-9(14(13,2)3)5-6-15(10,4)17/h7-9,12-13,17H,5-6H2,1-4H3 796.0;696.0;1244.0;796.0;696.0;796.0;696.0;1756.0;1592.0;1392.0;1856.0;1156.0;1044.0;1044.0;1492.0;1056.0;1492.0;1256.0;1639.0;1520.0;1320.0;1256.0;1156.0;1056.0;796.0;1520.0;1420.0;796.0;1320.0;696.0;960.0;1203.0;1103.0;1103.0;360.0 2 43.0179:[C]([C])[O];59.0481:[C]([C])([C])[O];79.055:[C][C][C]1[C][C]1[C];81.0702:[C]1([C])[C]C1([C])[C];95.0492:[C]1([C])C([C]=[C][C]1)=O;95.0865:[C][C][C]1[C]C1([C])[C];97.1022:[C][C][C]1[C]C1([C])[C];106.0406:[C]([C])(C([C])=O)[C]([C])[C];107.0859:[C]([C])[C][C]1[C]C1([C])[C];111.0827:[C]([C])[C]C(=[C])[C]([C])[O];119.0852:[C][C][C]1[C]([C][C])C1([C])[C];121.1013:[C]([C][C]1[C]C1([C])[C])[C][C];123.1178:[C]([C])[C][C]1[C]([C])C1([C])[C];125.0952:[C]([C][C]1[C][C]1[C])[C]([C])[O];133.1007:[C][C][C]1[C]([C][C]=[C])C1([C])[C];135.08:[C]1([C])C([C]=C([C]1)[C]([C])[C])=O;136.1213:[C][C][C]1[C]([C][C]=[C])C1([C])[C];137.0939:[C]1([C])C([C]=C([C]1)[C]([C])[C])=O;144.0913:[C]1([C])[C][C]=[C][C]1[C]2[C]C2([C])[C];145.1008:[C]1[C][C]2[C]([C][C][C]1[C])C2([C])[C];147.1185:[C]1[C][C]2[C]([C][C][C]1[C])C2([C])[C];158.107:[C]1[C][C]2[C]([C]C(=[C])[C]1[C])C2([C])[C];159.1169:[C]1[C][C]2[C]([C]C(=[C])[C]1[C])C2([C])[C];160.1199:[C]1[C][C]2[C]([C]C(=[C])[C]1[C])C2([C])[C];161.0953:[C]1([C])C([C]=[C][C]1[C]2[C]C2([C])[C])=O;173.1335:[C]1[C][C]2[C]([C]([C][C])[C][C]1[C])C2([C])[C];174.1391:[C]1[C][C]2[C]([C]([C][C])[C][C]1[C])C2([C])[C];175.1121:[C]1([C])C([C]=[C][C]1[C]2[C]([C])C2([C])[C])=O;175.1487:[C]1[C][C]2[C]([C]([C][C])[C][C]1[C])C2([C])[C];177.1282:[C]1([C])C([C]=[C][C]1[C]2[C]([C])C2([C])[C])=O;193.1595:[C]1[C][C]2[C]([C]([C][C])[C]C1([C])[O])C2([C])[C];199.1477:[C]1[C][C]2[C]([C]3[C]([C])[C][C]=C3[C]1[C])C2([C])[C];200.1528:[C]1[C][C]2[C]([C]3[C]([C])[C][C]=C3[C]1[C])C2([C])[C];201.1633:[C]1[C][C]2[C]([C]3[C]([C])[C][C]=C3[C]1[C])C2([C])[C];217.1594:[C]1[C][C]2[C]([C]3[C]([C])C([C]=C3[C]1[C])=O)C2([C])[C] 234.161979944 CNP0434549 C15H22O2 43.0179:[C2H4O-H]+;59.0481:[C3H6O]+H+;79.055:[C6H9-2H]+;81.0702:[C6H10-H]+;95.0492:[C6H6O]+H+;95.0865:[C7H12-H]+;97.1022:[C7H12]+H+;106.0406:[C7H7O-H]+;107.0859:[C8H13-2H]+;111.0827:[C7H10O]+H+;119.0852:[C9H13-2H]+;121.1013:[C9H14-H]+;123.1178:[C9H15]+;125.0952:[C8H13O]+;133.1007:[C10H14-H]+;135.08:[C9H10O]+H+;136.1213:[C10H14+H]+H+;137.0939:[C9H10O+2H]+H+;144.0913:[C11H14-2H]+;145.1008:[C11H15-2H]+;147.1185:[C11H15]+;158.107:[C12H16-2H]+;159.1169:[C12H16-H]+;160.1199:[C12H16]+;161.0953:[C11H14O-H]+;173.1335:[C13H19-2H]+;174.1391:[C13H19-H]+;175.1121:[C12H16O-H]+;175.1487:[C13H19]+;177.1282:[C12H16O]+H+;193.1595:[C13H21O]+;199.1477:[C15H20-H]+;200.1528:[C15H20]+;201.1633:[C15H20]+H+;217.1594:[C15H20O]+H+ UHFFFAOYSA UIXOARANDHIDJF 485.6907301203253 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;95.0492_49.3;95.0865_86.6;97.1022_46.6;106.0406_27.3;107.0859_233.1;111.0827_32.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;144.0913_39.3;145.1008_36.6;147.1185_44.0;158.107_39.3;159.1169_999.0;160.1199_159.8;161.0953_32.6;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 35 63 722 722_CNP0434549 0.834825573898578 0.6624733175000516 InChI=1S/C15H22O2/c1-11(2)5-4-6-12(3)14-8-7-13(10-16)9-15(14)17/h5,7-9,12,16-17H,4,6,10H2,1-3H3 1224.0;1672.0;1572.0;1772.0;1672.0;896.0;796.0;696.0;708.0;2036.0;708.0;1672.0;1572.0;1772.0;1572.0;1224.0;1672.0;1672.0;796.0;1224.0;1572.0;1784.0;1584.0;1772.0;1672.0;1572.0;708.0;1784.0;1584.0;1572.0;972.0;1572.0;1172.0;1224.0;720.0;820.0;920.0;360.0 2 43.0179:[c][C][O];79.055:[c]([c])[c][C]([C])[C];81.0702:[C]([C])[C]([C])[c][c];92.0576:[C]([C])[C]([C])[c][c][c];93.0707:[C]([C])[C]([C])[c][c][c];95.0492:[c]1[c][c][c]c([c]1)[O];95.0865:[C]([C][C][C][C])=[C][C];97.1022:[C]([C][C][C][C])=[C][C];105.0445:[c]1[c]c([c]c([c]1)[O])[C];105.0697:[C][C][C][C]([C])[c][c][c];106.0406:[c]1[c]c([c]c([c]1)[O])[C];107.0859:[C]([C][C][C]([C])[c])=[C][C];111.0827:[C]([C])[C]([C])c([c])[c][O];119.0852:[C]([C][C][C]([C])[c][c])=[C][C];121.1013:[C]([C][C][C]([C])[c][c])=[C][C];123.1178:[C]([C][C][C]([C])[c])=C([C])[C];125.0952:[C]([C])[C]([C])c([c])c([c])[O];133.1007:[C]([C][C][C]([C])[c][c][c])=[C][C];135.08:[c]1[c][c][c]c(c1[C]([C])[C])[O];136.1213:[C]([C][C][C]([C])[c][c])=C([C])[C];137.0939:[C]([C])[C]([C])c([c][c])c([c])[O];145.1008:[C]([C][C][C]([C])c([c])[c])=C([C])[C];147.1185:[C]([C][C][C]([C])c([c])[c])=C([C])[C];158.107:[C]([C][C][C]([C])[c][c][c][c])=C([C])[C];159.1169:[C]([C][C][C]([C])[c][c][c][c])=C([C])[C];160.1199:[C]([C][C][C]([C])[c][c][c][c])=C([C])[C];161.0953:[C]([C])[C]([C])c1[c][c]c([c]c1[O])[C];171.1167:[C]([C][C][C]([C])c([c][c])[c][c])=C([C])[C];173.1335:[C]([C][C][C]([C])c([c][c])[c][c])=C([C])[C];174.1391:[C]([C][C][C]([C])[c][c][c][c][c])=C([C])[C];175.1121:[C][C][C][C]([C])c1[c][c]c([c]c1[O])[C];175.1487:[C]([C][C][C]([C])[c][c][c][c][c])=C([C])[C];177.1282:[C][C][C][C]([C])c1[c][c]c([c]c1[O])[C];193.1595:[C]([C][C][C]([C])[c][c][c][c][C][O])=C([C])[C];199.1477:[C]([C][C][C]([C])c1[c][c]c([c][c]1)[C])=C([C])[C];200.1528:[C]([C][C][C]([C])c1[c][c]c([c][c]1)[C])=C([C])[C];201.1633:[C]([C][C][C]([C])c1[c][c]c([c][c]1)[C])=C([C])[C];217.1594:[C]([C][C][C]([C])c1[c][c]c([c]c1[O])[C])=C([C])[C] 234.161979944 CNP0078038 C15H22O2 43.0179:[C2H3O]+;79.055:[C6H8-H]+;81.0702:[C6H9]+;92.0576:[C7H10-2H]+;93.0707:[C7H10-H]+;95.0492:[C6H4O+2H]+H+;95.0865:[C7H12-H]+;97.1022:[C7H12]+H+;105.0445:[C7H5O]+;105.0697:[C8H11-2H]+;106.0406:[C7H5O]+H+;107.0859:[C8H12-H]+;111.0827:[C7H10O]+H+;119.0852:[C9H13-2H]+;121.1013:[C9H13]+;123.1178:[C9H15]+;125.0952:[C8H11O+H]+H+;133.1007:[C10H14-H]+;135.08:[C9H9O+H]+H+;136.1213:[C10H16]+;137.0939:[C9H12O]+H+;145.1008:[C11H15-2H]+;147.1185:[C11H15]+;158.107:[C12H16-2H]+;159.1169:[C12H16-H]+;160.1199:[C12H16]+;161.0953:[C11H13O]+;171.1167:[C13H17-2H]+;173.1335:[C13H17]+;174.1391:[C13H18]+;175.1121:[C12H14O]+H+;175.1487:[C13H18]+H+;177.1282:[C12H14O+2H]+H+;193.1595:[C13H20O]+H+;199.1477:[C15H18]+H+;200.1528:[C15H18+H]+H+;201.1633:[C15H18+2H]+H+;217.1594:[C15H20O]+H+ UHFFFAOYSA ZSAVUHMKXYRZKA 485.6293840300506 43.0179_37.3;79.055_58.6;81.0702_35.3;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0445_28.6;105.0697_93.2;106.0406_27.3;107.0859_233.1;111.0827_32.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;145.1008_36.6;147.1185_44.0;158.107_39.3;159.1169_999.0;160.1199_159.8;161.0953_32.6;171.1167_42.0;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 38 63 722 722_CNP0078038 0.846551816335346 0.6624010478277852 InChI=1S/C15H22O2/c1-12(2)9-15(16)10-13(3)5-4-6-14-7-8-17-11-14/h5,7-9,11,15-16H,4,6,10H2,1-3H3 796.0;1060.0;908.0;708.0;1772.0;1672.0;1572.0;348.0;1572.0;1772.0;1772.0;1072.0;796.0;2034.0;908.0;708.0;808.0;696.0;2034.0;908.0;348.0;708.0;448.0;908.0;1784.0;1684.0;708.0;1684.0;1584.0;972.0;1584.0;1172.0;1224.0;2046.0;1946.0;1846.0;360.0 2 43.0179:[C]([C])[O];59.0481:[C]([C])([C])[O];79.055:C([C])([C])=[C][C][C];81.0702:C([C])([C])=[C][C][C];91.0546:[C]([C][C][c][c])=[C][C];92.0576:[C]([C][C][c][c])=[C][C];93.0707:[C]([C][C][c][c])=[C][C];95.0492:[C]([C])c1[c][c]o[c]1;95.0865:[C]([C][C][c])=C([C])[C];97.1022:[C]([C][C][c])=C([C])[C];105.0697:[C]([C][C][c][c])=C([C])[C];107.0859:C([C])([C])=[C][C][C][C][C];111.0827:[C]([C][C])=C([C])[C][C][O];117.0696:[C]([C][C]c([c][c])[c])=[C][C];119.0852:C([C])([C])=[C][C][C]C([C])=[C];121.1013:C([C])([C])=[C][C][C]C([C])=[C];123.1178:C([C])([C])=[C][C][C]C([C])=[C];125.0952:[C]([C])=[C][C]([C]C([C])=[C])[O];131.0851:[C]([C][C]c([c][c])[c])=C([C])[C];133.1007:[C]([C])=C([C])[C][C][C]=C([C])[C];135.08:[C]([C][C]c1[c][c]o[c]1)=[C][C];136.1213:[C]([C])=C([C])[C][C][C]=C([C])[C];137.0939:[C]([C][C]c1[c][c]o[c]1)=[C][C];147.1185:[C]([C][C])=C([C])[C][C][C]=C([C])[C];159.1169:[C]([C][C][c])=C([C])[C][C][C]=C([C])[C];160.1199:[C]([C][C][c])=C([C])[C][C][C]=C([C])[C];161.0953:[C]([C][C]c1[c][c]o[c]1)=C([C])[C][C];173.1335:[C]([C][C][c][c])=C([C])[C][C][C]=C([C])[C];174.1391:[C]([C][C][c][c])=C([C])[C][C][C]=C([C])[C];175.1121:[C]([C][C]c1[c][c]o[c]1)=C([C])[C][C][C];175.1487:[C]([C][C][c][c])=C([C])[C][C][C]=C([C])[C];177.1282:[C]([C][C]c1[c][c]o[c]1)=C([C])[C][C][C];193.1595:[C]([C][C][c][c])=C([C])[C][C]([C]=C([C])[C])[O];199.1477:[C]([C][C]c([c][c])[c])=C([C])[C][C][C]=C([C])[C];200.1528:[C]([C][C]c([c][c])[c])=C([C])[C][C][C]=C([C])[C];201.1633:[C]([C][C]c([c][c])[c])=C([C])[C][C][C]=C([C])[C];217.1594:[C]([C][C]c1[c][c]o[c]1)=C([C])[C][C][C]=C([C])[C] 234.161979944 CNP0324884 C15H22O2 43.0179:[C2H4O-H]+;59.0481:[C3H5O+H]+H+;79.055:[C6H9-2H]+;81.0702:[C6H9]+;91.0546:[C7H9-2H]+;92.0576:[C7H9-H]+;93.0707:[C7H9]+;95.0492:[C6H7O]+;95.0865:[C7H10]+H+;97.1022:[C7H10+2H]+H+;105.0697:[C8H11-2H]+;107.0859:[C8H12-H]+;111.0827:[C7H12O-H]+;117.0696:[C9H11-2H]+;119.0852:[C9H13-2H]+;121.1013:[C9H13]+;123.1178:[C9H13+H]+H+;125.0952:[C8H12O]+H+;131.0851:[C10H13-2H]+;133.1007:[C10H15-2H]+;135.08:[C9H11O]+;136.1213:[C10H15]+H+;137.0939:[C9H11O+H]+H+;147.1185:[C11H17-2H]+;159.1169:[C12H17-2H]+;160.1199:[C12H17-H]+;161.0953:[C11H13O]+;173.1335:[C13H18-H]+;174.1391:[C13H18]+;175.1121:[C12H14O]+H+;175.1487:[C13H18]+H+;177.1282:[C12H14O+2H]+H+;193.1595:[C13H20O]+H+;199.1477:[C15H21-2H]+;200.1528:[C15H21-H]+;201.1633:[C15H21]+;217.1594:[C15H20O]+H+ UHFFFAOYSA MVZKYMKFORAEQU 485.57640638476346 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0697_93.2;107.0859_233.1;111.0827_32.6;117.0696_86.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;131.0851_93.2;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;147.1185_44.0;159.1169_999.0;160.1199_159.8;161.0953_32.6;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 37 63 722 722_CNP0324884 0.8446934458976296 0.6593740235255295 InChI=1S/C15H22O2/c1-8-4-5-9-10(7-16)12(17)6-11-14(13(8)9)15(11,2)3/h8,11,13-14,16H,4-7H2,1-3H3 696.0;1856.0;796.0;1244.0;1144.0;1044.0;1044.0;1144.0;1392.0;1156.0;1056.0;696.0;1856.0;1592.0;1392.0;696.0;1408.0;1044.0;1144.0;1144.0;1408.0;1244.0;1144.0;1044.0;1156.0;1056.0;1044.0;1044.0;1044.0;696.0;1303.0;1203.0;1103.0;360.0 2 43.0179:[C]([C])=O;79.055:[C]1([C]C1([C])[C])[C];81.0702:[C]1([C])[C]C1([C])[C];91.0546:[C]1[C][C]([C])[C]C1=[C];92.0576:[C]1[C][C]([C])[C]C1=[C];93.0707:[C]1[C][C]([C])[C]C1=[C];95.0492:[C]1([C][C]=O)[C][C]1[C];95.0865:[C]1[C][C]([C])[C]C1=[C];97.1022:[C]([C])[C][C][C]([C])[C];105.0697:[C]1[C][C]([C])[C]C1=[C][C];107.0859:[C]1[C][C]([C])[C]C1=[C][C];111.0827:[C]1([C][C]=O)[C]C1([C])[C];119.0852:[C]([C])[C]([C])[C]1[C]C1([C])[C];121.1013:[C]([C])[C][C]1[C]([C])C1([C])[C];123.1178:[C]([C])[C][C]1[C]([C])C1([C])[C];125.0952:[C]1[C][C]([C])[C]C1=[C][C][O];133.1007:[C]1[C][C][C]([C]1)[C]2[C]C2([C])[C];135.08:[C]1[C][C]([C])[C]C1=[C]C([C])=O;136.1213:[C][C][C]([C])[C][C]1[C]C1([C])[C];137.0939:[C]1[C][C]([C])[C]C1=[C]C([C])=O;147.1185:[C]1[C][C][C]([C]1)[C]2[C]([C])C2([C])[C];159.1169:[C]1[C][C]([C])[C](C1=[C])[C]2[C]C2([C])[C];160.1199:[C]1[C][C]([C])[C](C1=[C])[C]2[C]C2([C])[C];161.0953:[C]1[C][C]([C])[C]2C1=[C]C([C][C][C]2)=O;173.1335:[C]1[C][C]([C])[C](C1=[C][C])[C]2[C]C2([C])[C];174.1391:[C]1[C][C]([C])[C](C1=[C][C])[C]2[C]C2([C])[C];175.1121:[C]([C])[C]1[C]=[C]C([C][C]2[C]1C2([C])[C])=O;175.1487:[C]1[C][C]([C])[C](C1=[C])[C]2[C]([C])C2([C])[C];177.1282:[C]1[C][C][C](C1=[C][C][O])[C]2[C]C2([C])[C];193.1595:[C]1[C][C]([C])[C](C1=[C][C][O])[C]2[C]C2([C])[C];199.1477:[C]1[C][C]([C])[C]2C1=C([C])[C][C][C]3[C]2C3([C])[C];200.1528:[C]1[C][C]([C])[C]2C1=C([C])[C][C][C]3[C]2C3([C])[C];201.1633:[C]1[C][C]([C])[C]2C1=C([C])[C][C][C]3[C]2C3([C])[C];217.1594:[C]1[C][C]([C])[C]2C1=C([C])C([C][C]3[C]2C3([C])[C])=O 234.161979944 CNP0120738 C15H22O2 43.0179:[C2H2O]+H+;79.055:[C6H9-2H]+;81.0702:[C6H10-H]+;91.0546:[C7H9-2H]+;92.0576:[C7H9-H]+;93.0707:[C7H9]+;95.0492:[C6H7O]+;95.0865:[C7H9+H]+H+;97.1022:[C7H12]+H+;105.0697:[C8H10-H]+;107.0859:[C8H10]+H+;111.0827:[C7H10O]+H+;119.0852:[C9H13-2H]+;121.1013:[C9H15-2H]+;123.1178:[C9H15]+;125.0952:[C8H12O]+H+;133.1007:[C10H14-H]+;135.08:[C9H11O]+;136.1213:[C10H17-H]+;137.0939:[C9H11O+H]+H+;147.1185:[C11H16-H]+;159.1169:[C12H17-2H]+;160.1199:[C12H17-H]+;161.0953:[C11H13O]+;173.1335:[C13H18-H]+;174.1391:[C13H18]+;175.1121:[C12H14O]+H+;175.1487:[C13H19]+;177.1282:[C12H17O]+;193.1595:[C13H20O]+H+;199.1477:[C15H21-2H]+;200.1528:[C15H21-H]+;201.1633:[C15H21]+;217.1594:[C15H20O]+H+ UHFFFAOYSA CSYGBALGUZIIBA 483.3574310562238 43.0179_37.3;79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0697_93.2;107.0859_233.1;111.0827_32.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;147.1185_44.0;159.1169_999.0;160.1199_159.8;161.0953_32.6;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 34 63 722 722_CNP0120738 0.8333089634964091 0.659001053060665 InChI=1S/C15H22O2/c1-10(2)13(7-6-12(4)16)9-14-11(3)5-8-15(14)17/h13H,1,5-9H2,2-4H3 348.0;448.0;1091.0;796.0;1291.0;1191.0;1091.0;348.0;796.0;696.0;1244.0;1508.0;1044.0;448.0;1244.0;1044.0;1091.0;348.0;1244.0;796.0;1044.0;696.0;1291.0;1091.0;1291.0;1191.0;796.0;1291.0;1191.0;796.0;1091.0;348.0;448.0;1686.0;1586.0;843.0 2 43.0179:[C]([C])=O;59.0481:C([C])([C])=O;79.055:[C]1[C]C([C])=[C][C]1;81.0702:C(=[C])([C])[C]([C])[C];91.0546:[C]1[C]C([C])=C([C])[C]1;92.0576:[C]1[C]C([C])=C([C])[C]1;93.0707:[C]1[C]C([C])=C([C])[C]1;95.0492:[C]1[C]C([C])=[C]C1=O;95.0865:[C]([C])[C]([C])C(=[C])[C];97.1022:[C]([C])[C]([C])C(=[C])[C];105.0697:C(=[C])([C])[C][C][C]=[C][C];106.0406:C(=[C])([C])[C][C][C][C]=O;107.0859:C(=[C])([C])[C][C][C]=[C][C];111.0827:[C]1[C]C([C])=C([C])C1=O;119.0852:C(=[C])([C])[C]([C])[C][C]=[C][C];121.1013:C(=[C])([C])[C]([C])[C][C]=[C][C];123.1178:[C]([C][C][C])[C]([C])C(=[C])[C];125.0952:[C]([C]C([C])=O)[C]C(=[C])[C];133.1007:C(=[C])([C])[C]([C])[C][C]=C([C])[C];135.08:[C]1[C]C([C])=C([C][C][C])C1=O;136.1213:C(=[C])([C])[C]([C])[C][C]=C([C])[C];137.0939:[C]1[C]C([C])=C([C][C][C])C1=O;145.1008:[C]1[C]C([C])=C([C][C]C(=[C])[C])[C]1;147.1185:[C]1[C]C([C])=C([C][C]C(=[C])[C])[C]1;159.1169:[C]1[C]C([C])=C([C][C]([C])C(=[C])[C])[C]1;160.1199:[C]1[C]C([C])=C([C][C]([C])C(=[C])[C])[C]1;161.0953:[C]1[C]C([C])=C([C][C]([C])[C]=[C])C1=O;173.1335:[C]([C])[C]([C]C1=C([C])[C][C][C]1)C(=[C])[C];174.1391:[C]([C])[C]([C]C1=C([C])[C][C][C]1)C(=[C])[C];175.1121:[C]([C])[C]([C]C1=C([C])[C][C]C1=O)[C]=[C];175.1487:[C]([C])[C]([C]C1=C([C])[C][C][C]1)C(=[C])[C];177.1282:[C]1[C]C([C])=C([C][C]([C])C(=[C])[C])C1=O;193.1595:[C]([C])[C]([C]C1=C([C])[C][C]C1=O)C(=[C])[C];200.1528:[C]([C][C][C])[C]([C]C1=C([C])[C][C][C]1)C(=[C])[C];201.1633:[C]([C][C][C])[C]([C]C1=C([C])[C][C][C]1)C(=[C])[C];217.1594:[C]([C][C][C])[C]([C]C1=C([C])[C][C]C1=O)C(=[C])[C] 234.161979944 CNP0329459 C15H22O2 43.0179:[C2H3O]+;59.0481:[C3H5O+H]+H+;79.055:[C6H7]+;81.0702:[C6H10-H]+;91.0546:[C7H9-2H]+;92.0576:[C7H9-H]+;93.0707:[C7H9]+;95.0492:[C6H7O]+;95.0865:[C7H12-H]+;97.1022:[C7H12]+H+;105.0697:[C8H11-2H]+;106.0406:[C7H8O-2H]+;107.0859:[C8H11]+;111.0827:[C7H9O+H]+H+;119.0852:[C9H13-2H]+;121.1013:[C9H13]+;123.1178:[C9H15]+;125.0952:[C8H13O]+;133.1007:[C10H15-2H]+;135.08:[C9H12O-H]+;136.1213:[C10H15]+H+;137.0939:[C9H12O]+H+;145.1008:[C11H15-2H]+;147.1185:[C11H15]+;159.1169:[C12H17-2H]+;160.1199:[C12H17-H]+;161.0953:[C11H14O-H]+;173.1335:[C13H19-2H]+;174.1391:[C13H19-H]+;175.1121:[C12H16O-H]+;175.1487:[C13H19]+;177.1282:[C12H17O]+;193.1595:[C13H19O+H]+H+;200.1528:[C15H22-2H]+;201.1633:[C15H22-H]+;217.1594:[C15H22O-H]+ UHFFFAOYSA VALJTPGALJMVTL 483.0840231885725 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0697_93.2;106.0406_27.3;107.0859_233.1;111.0827_32.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;145.1008_36.6;147.1185_44.0;159.1169_999.0;160.1199_159.8;161.0953_32.6;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;200.1528_32.0;201.1633_30.0;217.1594_50.0 36 63 722 722_CNP0329459 0.831764720655729 0.658666363475562 InChI=1S/C15H22O2/c1-11(6-5-7-12(2)16)8-13-9-15(3,4)10-14(13)17/h6,9H,5,7-8,10H2,1-4H3 348.0;448.0;1044.0;796.0;1244.0;1144.0;1044.0;696.0;1044.0;1144.0;1244.0;1244.0;896.0;1044.0;348.0;1244.0;1044.0;1144.0;348.0;1244.0;960.0;1044.0;960.0;1291.0;1091.0;1291.0;1191.0;796.0;1291.0;1191.0;796.0;1091.0;348.0;448.0;1686.0;1586.0;843.0 2 43.0179:[C]([C])=O;59.0481:C([C])([C])=O;79.055:C([C])(=[C])[C][C]=[C];81.0702:[C]([C][C])=C([C])[C];91.0546:[C]([C])=C([C])[C][C]=[C];92.0576:[C]([C])=C([C])[C][C]=[C];93.0707:[C]([C])=C([C])[C][C]=[C];95.0492:[C]1=[C][C]([C])[C]C1=O;95.0865:[C]([C])=[C]C([C])([C])[C];97.1022:[C]([C])=[C]C([C])([C])[C];105.0445:C([C])(=[C])[C]C(=[C])[C]=O;105.0697:[C]([C][C])=C([C])[C][C]=[C];106.0406:C1([C])=[C][C]([C])[C]C1=O;107.0859:[C]([C][C])=C([C])[C][C]=[C];111.0827:[C]([C][C]C([C])=O)=[C][C];119.0852:C([C])(=[C])[C][C]=[C][C]([C])[C];121.1013:C([C])(=[C])[C][C]=[C][C]([C])[C];123.1178:C([C])(=[C])[C][C]=[C][C]([C])[C];125.0952:[C]([C][C]C([C])=O)=C([C])[C];133.1007:C([C])(=[C])[C][C]=[C]C([C])([C])[C];135.08:[C][C]C1=[C]C([C])([C])[C]C1=O;136.1213:C([C])(=[C])[C][C]=[C]C([C])([C])[C];137.0939:[C]([C][C]C([C])=O)=C([C])[C][C];145.1008:C([C])(=[C])[C]C1=[C]C([C])([C])[C][C]1;147.1185:C([C])(=[C])[C]C1=[C]C([C])([C])[C][C]1;159.1169:[C]([C])=C([C])[C]C1=[C]C([C])([C])[C][C]1;160.1199:[C]([C])=C([C])[C]C1=[C]C([C])([C])[C][C]1;161.0953:[C]([C])=[C][C]C1=[C]C([C])([C])[C]C1=O;173.1335:[C]([C][C])=C([C])[C]C1=[C]C([C])([C])[C][C]1;174.1391:[C]([C][C])=C([C])[C]C1=[C]C([C])([C])[C][C]1;175.1121:[C]([C][C])=[C][C]C1=[C]C([C])([C])[C]C1=O;175.1487:[C]([C][C])=C([C])[C]C1=[C]C([C])([C])[C][C]1;177.1282:[C]([C])=C([C])[C]C1=[C]C([C])([C])[C]C1=O;193.1595:[C]([C][C])=C([C])[C]C1=[C]C([C])([C])[C]C1=O;200.1528:[C]([C][C][C][C])=C([C])[C]C1=[C]C([C])([C])[C][C]1;201.1633:[C]([C][C][C][C])=C([C])[C]C1=[C]C([C])([C])[C][C]1;217.1594:[C]([C][C][C][C])=C([C])[C]C1=[C]C([C])([C])[C]C1=O 234.161979944 CNP0124061 C15H22O2 43.0179:[C2H3O]+;59.0481:[C3H5O+H]+H+;79.055:[C6H7]+;81.0702:[C6H10-H]+;91.0546:[C7H9-2H]+;92.0576:[C7H9-H]+;93.0707:[C7H9]+;95.0492:[C6H6O]+H+;95.0865:[C7H11]+;97.1022:[C7H11+H]+H+;105.0445:[C7H7O-2H]+;105.0697:[C8H11-2H]+;106.0406:[C7H8O-2H]+;107.0859:[C8H11]+;111.0827:[C7H11O]+;119.0852:[C9H13-2H]+;121.1013:[C9H13]+;123.1178:[C9H13+H]+H+;125.0952:[C8H13O]+;133.1007:[C10H15-2H]+;135.08:[C9H11O]+;136.1213:[C10H15]+H+;137.0939:[C9H13O]+;145.1008:[C11H15-2H]+;147.1185:[C11H15]+;159.1169:[C12H17-2H]+;160.1199:[C12H17-H]+;161.0953:[C11H14O-H]+;173.1335:[C13H19-2H]+;174.1391:[C13H19-H]+;175.1121:[C12H16O-H]+;175.1487:[C13H19]+;177.1282:[C12H17O]+;193.1595:[C13H19O+H]+H+;200.1528:[C15H22-2H]+;201.1633:[C15H22-H]+;217.1594:[C15H22O-H]+ UHFFFAOYSA WSAXCZSLPACXPU 482.8386773115971 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0445_28.6;105.0697_93.2;106.0406_27.3;107.0859_233.1;111.0827_32.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;145.1008_36.6;147.1185_44.0;159.1169_999.0;160.1199_159.8;161.0953_32.6;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;200.1528_32.0;201.1633_30.0;217.1594_50.0 37 63 722 722_CNP0124061 0.8316100174479324 0.6580998795755311 InChI=1S/C15H22O2/c1-10(2)7-13(16)9-12(4)14-6-5-11(3)8-15(14)17/h5-8,12-13,16-17H,9H2,1-4H3 796.0;1060.0;908.0;708.0;808.0;908.0;1572.0;896.0;1672.0;1672.0;448.0;908.0;796.0;908.0;708.0;808.0;1572.0;1684.0;1572.0;908.0;808.0;708.0;908.0;348.0;1684.0;448.0;1784.0;1584.0;708.0;1684.0;1584.0;972.0;1584.0;1172.0;1224.0;720.0;820.0;920.0;360.0 2 43.0179:[C]([C])[O];59.0481:[C]([C])([C])[O];79.055:C([C])([C])=[C][C][C];81.0702:C([C])([C])=[C][C][C];91.0546:[c]1[c]c([C])[c][c][c]1;92.0576:[c]1[c]c([C])[c][c][c]1;93.0707:[c]([c][c][C])[c][C][C];95.0492:[c]1[c][c][c]c([c]1)[O];95.0865:[c]([c][c][C])[c][C][C];105.0697:[c]([c]c([C])[c])[c][C][C];106.0406:[c]1[c]c([C])[c]c([c]1)[O];107.0859:C([C])([C])=[C][C][C][C][C];111.0827:[C]([C])=[C][C]([C][C][C])[O];115.054:[c]1[c]c([C])[c][c]c1[C][C];117.0696:[c]1[c]c([C])[c][c]c1[C][C];119.0852:[c]1[c]c([C])[c][c]c1[C][C];121.1013:[c]([c]c([C])[c])[c][C]([C])[C];123.1178:C([C])([C])=[C][C][C][C]([C])[c];125.0952:[C]([C])=[C][C]([C][C]([C])[c])[O];128.0619:[c]1[c]c([C])[c][c]c1[C]([C])[C];129.0699:[c]1[c]c([C])[c][c]c1[C]([C])[C];131.0851:[c]1[c]c([C])[c][c]c1[C]([C])[C];133.1007:[c]1[c]c([C])[c][c]c1[C]([C])[C];135.08:[c]1[c]c([C])[c]c(c1[C][C])[O];136.1213:C([C])([C])=[C][C][C][C]([C])[c][c];137.0939:[c]1[c]c([C])[c]c(c1[C][C])[O];145.1008:[c]([c])[c][C]([C])[C][C][C]=C([C])[C];147.1185:[c]([c])[c][C]([C])[C][C][C]=C([C])[C];161.0953:[c]1[c]c([C])[c]c(c1[C]([C])[C][C])[O];173.1335:[c]([c][c][C])[c][C]([C])[C][C][C]=C([C])[C];174.1391:[c]([c][c][C])[c][C]([C])[C][C][C]=C([C])[C];175.1121:[c]1[c]c([C])[c]c(c1[C]([C])[C][C][C])[O];175.1487:[c]([c][c][C])[c][C]([C])[C][C][C]=C([C])[C];177.1282:[c]1[c]c([C])[c]c(c1[C]([C])[C][C][C])[O];193.1595:[c]([c][c][C])[c][C]([C])[C][C]([C]=C([C])[C])[O];199.1477:[c]1[c]c([C])[c][c]c1[C]([C])[C][C][C]=C([C])[C];200.1528:[c]1[c]c([C])[c][c]c1[C]([C])[C][C][C]=C([C])[C];201.1633:[c]1[c]c([C])[c][c]c1[C]([C])[C][C][C]=C([C])[C];217.1594:[c]1[c]c([C])[c]c(c1[C]([C])[C][C][C]=C([C])[C])[O] 234.161979944 CNP0121254 C15H22O2 43.0179:[C2H4O-H]+;59.0481:[C3H5O+H]+H+;79.055:[C6H9-2H]+;81.0702:[C6H9]+;91.0546:[C7H5+H]+H+;92.0576:[C7H5+2H]+H+;93.0707:[C7H9]+;95.0492:[C6H4O+2H]+H+;95.0865:[C7H9+H]+H+;105.0697:[C8H10-H]+;106.0406:[C7H7O-H]+;107.0859:[C8H13-2H]+;111.0827:[C7H12O-H]+;115.054:[C9H9-2H]+;117.0696:[C9H9]+;119.0852:[C9H9+H]+H+;121.1013:[C9H12]+H+;123.1178:[C9H13+H]+H+;125.0952:[C8H12O]+H+;128.0619:[C10H10-2H]+;129.0699:[C10H10-H]+;131.0851:[C10H10]+H+;133.1007:[C10H10+2H]+H+;135.08:[C9H11O]+;136.1213:[C10H14+H]+H+;137.0939:[C9H11O+H]+H+;145.1008:[C11H15-2H]+;147.1185:[C11H15]+;161.0953:[C11H13O]+;173.1335:[C13H18-H]+;174.1391:[C13H18]+;175.1121:[C12H14O]+H+;175.1487:[C13H18]+H+;177.1282:[C12H14O+2H]+H+;193.1595:[C13H20O]+H+;199.1477:[C15H18]+H+;200.1528:[C15H18+H]+H+;201.1633:[C15H18+2H]+H+;217.1594:[C15H20O]+H+ UHFFFAOYSA DAFWWLAEHTUEEF 482.4234134508984 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;105.0697_93.2;106.0406_27.3;107.0859_233.1;111.0827_32.6;115.054_79.9;117.0696_86.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;128.0619_51.3;129.0699_133.2;131.0851_93.2;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;145.1008_36.6;147.1185_44.0;161.0953_32.6;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 39 63 722 722_CNP0121254 0.8452576396030699 0.6573949321774762 InChI=1S/C15H22O2/c1-7-5-11(17)13-8(2)10(16)6-9-14(12(7)13)15(9,3)4/h7,9,11-12,14,17H,5-6H2,1-4H3 696.0;1144.0;1320.0;796.0;1639.0;1539.0;1044.0;1392.0;1392.0;1156.0;1056.0;696.0;1492.0;1392.0;1044.0;696.0;1492.0;1056.0;1492.0;960.0;1639.0;1520.0;1320.0;1520.0;1420.0;796.0;1156.0;1056.0;1044.0;1056.0;1044.0;696.0;1203.0;1103.0;1103.0;360.0 2 43.0179:[C]([C])=O;59.0481:[C][C][C][O];79.055:[C]1([C])[C][C][C][C]1;81.0702:[C]1([C])[C]C1([C])[C];92.0576:[C]1([C][C])[C]C1([C])[C];93.0707:[C]1([C][C])[C]C1([C])[C];95.0492:[C]1([C][C]=O)[C][C]1[C];95.0865:[C]1([C])[C]([C])C1([C])[C];97.1022:[C]([C])[C][C][C]([C])[C];105.0697:[C]1([C])[C][C]C(=[C][C])[C]1;107.0859:[C]1([C])[C][C]C(=[C][C])[C]1;111.0827:[C]1([C][C]=O)[C]C1([C])[C];119.0852:[C]([C])=[C][C][C]1[C]C1([C])[C];121.1013:[C]([C])=[C][C][C]1[C]C1([C])[C];123.1178:[C]([C])[C][C]1[C]([C])C1([C])[C];125.0952:[C]1([C])[C][C](C(=[C][C])[C]1)[O];133.1007:[C]([C])=[C][C][C]1[C]([C])C1([C])[C];135.08:[C]1([C])[C][C]C(=C([C])[C]=O)[C]1;136.1213:[C]([C])([C])[C][C]1[C]([C])C1([C])[C];137.0939:[C]([C])C([C][C]1[C]C1([C])[C])=O;144.0913:C=1([C])[C][C][C]2[C]([C][C]1)C2([C])[C];145.1008:[C]1([C])[C][C][C][C]1[C]2[C]C2([C])[C];147.1185:[C]1([C])[C][C][C][C]1[C]2[C]C2([C])[C];159.1169:[C]1([C])[C][C][C][C]1[C]2[C]([C])C2([C])[C];160.1199:[C]1([C])[C][C][C][C]1[C]2[C]([C])C2([C])[C];161.0953:C=1([C])C([C][C]2[C]([C][C]1)C2([C])[C])=O;173.1335:[C]1([C])[C][C]C(=[C][C])[C]1[C]2[C]C2([C])[C];174.1391:[C]1([C])[C][C]C(=[C][C])[C]1[C]2[C]C2([C])[C];175.1121:C=1([C])C([C][C]2[C]([C]([C])[C]1)C2([C])[C])=O;175.1487:[C]1([C])[C][C]C(=[C][C])[C]1[C]2[C]C2([C])[C];177.1282:[C]1[C][C](C(=[C][C])[C]1[C]2[C]C2([C])[C])[O];193.1595:[C]1([C])[C][C](C(=[C][C])[C]1[C]2[C]C2([C])[C])[O];199.1477:[C]1([C])[C][C]C2=C([C])[C][C][C]3[C]([C]12)C3([C])[C];200.1528:[C]1([C])[C][C]C2=C([C])[C][C][C]3[C]([C]12)C3([C])[C];201.1633:[C]1([C])[C][C]C2=C([C])[C][C][C]3[C]([C]12)C3([C])[C];217.1594:[C]1([C])[C][C]C2=C([C])C([C][C]3[C]([C]12)C3([C])[C])=O 234.161979944 CNP0146223 C15H22O2 43.0179:[C2H2O]+H+;59.0481:[C3H5O+H]+H+;79.055:[C6H7]+;81.0702:[C6H10-H]+;92.0576:[C7H10-2H]+;93.0707:[C7H10-H]+;95.0492:[C6H7O]+;95.0865:[C7H11]+;97.1022:[C7H12]+H+;105.0697:[C8H10-H]+;107.0859:[C8H10]+H+;111.0827:[C7H10O]+H+;119.0852:[C9H12-H]+;121.1013:[C9H12]+H+;123.1178:[C9H15]+;125.0952:[C8H12O]+H+;133.1007:[C10H14-H]+;135.08:[C9H10O]+H+;136.1213:[C10H17-H]+;137.0939:[C9H13O]+;144.0913:[C11H14-2H]+;145.1008:[C11H15-2H]+;147.1185:[C11H15]+;159.1169:[C12H17-2H]+;160.1199:[C12H17-H]+;161.0953:[C11H14O-H]+;173.1335:[C13H18-H]+;174.1391:[C13H18]+;175.1121:[C12H15O]+;175.1487:[C13H18]+H+;177.1282:[C12H17O]+;193.1595:[C13H20O]+H+;199.1477:[C15H20-H]+;200.1528:[C15H20]+;201.1633:[C15H20]+H+;217.1594:[C15H20O]+H+ UHFFFAOYSA NBURJTWYUXMZMQ 481.9066482293453 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0697_93.2;107.0859_233.1;111.0827_32.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;144.0913_39.3;145.1008_36.6;147.1185_44.0;159.1169_999.0;160.1199_159.8;161.0953_32.6;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 36 63 722 722_CNP0146223 0.8322843519373726 0.6551728903832075 InChI=1S/C15H22O2/c1-9(2)11-5-6-15(4)12(7-11)10(3)13(16)8-14(15)17/h11,14,17H,1,5-8H2,2-4H3 696.0;1639.0;1244.0;796.0;1508.0;1408.0;1392.0;796.0;696.0;1592.0;1592.0;1392.0;1392.0;1244.0;1044.0;1044.0;1308.0;1592.0;1056.0;960.0;1256.0;1244.0;1044.0;1520.0;1420.0;1156.0;1156.0;1056.0;708.0;1056.0;808.0;696.0;1203.0;1103.0;1103.0;360.0 2 43.0179:[C]([C])=O;59.0481:[C][C][C][O];79.055:[C][C][C]([C])[C]=[C];81.0702:C(=[C])([C])[C]([C])[C];92.0576:[C]1[C][C][C][C][C]1[C];93.0707:[C]1[C][C][C][C][C]1[C];95.0492:C([C])(=[C][C])C([C])=O;95.0865:[C][C][C]([C])C(=[C])[C];97.1022:[C][C][C]([C])C(=[C])[C];105.0697:C(=[C])([C])[C][C][C]=[C][C];106.0406:C([C])(=[C][C]([C])[C])[C]=O;107.0859:C(=[C])([C])[C][C][C]=[C][C];111.0827:[C]([C])=[C]C([C])([C])[C][O];119.0852:[C]1[C][C][C]C(=[C][C])[C]1[C];121.1013:[C]1[C][C][C]C(=[C][C])[C]1[C];123.1178:[C]([C][C]([C])C(=[C])[C])[C][C];125.0952:[C]1[C][C][C][C]C1([C])[C][O];133.1007:[C][C][C]([C][C]=[C][C])C(=[C])[C];135.08:C1([C])=[C]C([C])([C])[C][C]C1=O;136.1213:[C]1[C][C]([C][C][C]1[C])C(=[C])[C];137.0939:C1([C])=[C]C([C])([C])[C][C]C1=O;145.1008:[C]1[C][C]([C]C(=[C][C])[C]1[C])[C]=[C];147.1185:[C]1[C][C]([C]C(=[C][C])[C]1[C])[C]=[C];159.1169:[C]1[C][C]([C][C]C1([C])[C][C])C(=[C])[C];160.1199:[C]1[C][C]([C][C]C1([C])[C][C])C(=[C])[C];161.0953:[C]([C])C1([C])C([C])=C([C])C([C][C]1)=O;173.1335:[C]1[C][C]([C]C(=[C][C])C1([C])[C])C(=[C])[C];174.1391:[C]1[C][C]([C]C(=[C][C])C1([C])[C])C(=[C])[C];175.1121:[C]1[C][C][C]C2=C([C])C([C][C]C12[C])=O;175.1487:[C]1[C][C]([C]C(=[C][C])C1([C])[C])C(=[C])[C];177.1282:[C]1[C][C][C]C2=C([C])C([C][C]C12[C])=O;193.1595:[C]1[C][C]([C]C(=[C][C])C1([C])[C][O])C(=[C])[C];199.1477:[C]1[C][C]([C]C2=C([C])[C][C][C]C12[C])C(=[C])[C];200.1528:[C]1[C][C]([C]C2=C([C])[C][C][C]C12[C])C(=[C])[C];201.1633:[C]1[C][C]([C]C2=C([C])[C][C][C]C12[C])C(=[C])[C];217.1594:[C]1[C][C]([C]C2=C([C])C([C][C]C12[C])=O)C(=[C])[C] 234.161979944 CNP0235002 C15H22O2 43.0179:[C2H2O]+H+;59.0481:[C3H4O+2H]+H+;79.055:[C6H9-2H]+;81.0702:[C6H10-H]+;92.0576:[C7H10-2H]+;93.0707:[C7H10-H]+;95.0492:[C6H7O]+;95.0865:[C7H12-H]+;97.1022:[C7H12]+H+;105.0697:[C8H11-2H]+;106.0406:[C7H8O-2H]+;107.0859:[C8H11]+;111.0827:[C7H10O]+H+;119.0852:[C9H13-2H]+;121.1013:[C9H13]+;123.1178:[C9H15]+;125.0952:[C8H12O]+H+;133.1007:[C10H15-2H]+;135.08:[C9H10O]+H+;136.1213:[C10H15]+H+;137.0939:[C9H10O+2H]+H+;145.1008:[C11H15-2H]+;147.1185:[C11H15]+;159.1169:[C12H17-2H]+;160.1199:[C12H17-H]+;161.0953:[C11H14O-H]+;173.1335:[C13H18-H]+;174.1391:[C13H18]+;175.1121:[C12H15O]+;175.1487:[C13H18]+H+;177.1282:[C12H15O+H]+H+;193.1595:[C13H20O]+H+;199.1477:[C15H20-H]+;200.1528:[C15H20]+;201.1633:[C15H20]+H+;217.1594:[C15H20O]+H+ UHFFFAOYSA MROVETGJOLYNJI 480.2777693608168 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0697_93.2;106.0406_27.3;107.0859_233.1;111.0827_32.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;145.1008_36.6;147.1185_44.0;159.1169_999.0;160.1199_159.8;161.0953_32.6;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 36 63 722 722_CNP0235002 0.8306985847422966 0.6551610706927997 InChI=1S/C15H22O2/c1-11-8-14(16)9-12(2)15(11,3)6-4-13-5-7-17-10-13/h5,7-8,10,12,14,16H,4,6,9H2,1-3H3 796.0;1060.0;1244.0;1044.0;1256.0;1156.0;348.0;1044.0;1044.0;1244.0;2120.0;1144.0;1244.0;796.0;908.0;708.0;808.0;696.0;2646.0;908.0;1044.0;708.0;796.0;2382.0;2282.0;908.0;1784.0;1684.0;796.0;1684.0;1584.0;1044.0;1584.0;960.0;1060.0;2046.0;1946.0;1846.0;360.0 2 43.0179:[C]([C])[O];59.0481:[C]([C])([C])[O];79.055:C([C])(=[C])[C]([C])[C];81.0702:C([C])(=[C])[C]([C])[C];92.0576:[C]([C])=[C][C][C][C][C];93.0707:[C]([C])=[C][C][C][C][C];95.0492:[C][C]c1[c][c]o[c]1;95.0865:[C]([C])[C]([C])C([C])=[C];97.1022:[C]([C])[C]([C])[C]([C])[C];105.0445:[C]([C]c1[c][c]o[c]1)[C];105.0697:[C]([C][c])[C]([C])C([C])=[C];106.0406:[C]([C]c1[c][c]o[c]1)[C];107.0859:C([C])(=[C])C([C])([C])[C][C];111.0827:[C]([C])=[C][C]([C][C][C])[O];119.0852:C1([C])=[C][C][C][C]([C])[C]1[C];121.1013:C1([C])=[C][C][C][C]([C])[C]1[C];123.1178:C1([C])=[C][C][C][C]([C])[C]1[C];125.0952:[C]1=[C][C]([C][C]([C])[C]1[C])[O];131.0851:[C]([C]c([c][c])[c])[C]([C])[C][C];133.1007:C1([C])=[C][C][C][C]([C])C1([C])[C];135.08:[C]([C]c1[c][c]o[c]1)[C]([C])[C];136.1213:C1([C])=[C][C][C][C]([C])C1([C])[C];137.0939:[C]1=[C][C]([C][C]([C])C1([C])[C])[O];144.0913:[C]([C]c([c][c])[c])[C]([C])C([C])=[C];145.1008:[C]([C]c([c][c])[c])[C]([C])C([C])=[C];147.1185:[C]([C])C1([C])C([C])=[C][C][C][C]1[C];159.1169:[C]([C][c])C1([C])C([C])=[C][C][C][C]1[C];160.1199:[C]([C][c])C1([C])C([C])=[C][C][C][C]1[C];161.0953:[C]([C]c1[c][c]o[c]1)[C]([C])C([C])=[C];173.1335:[C]([C][c][c])C1([C])C([C])=[C][C][C][C]1[C];174.1391:[C]([C][c][c])C1([C])C([C])=[C][C][C][C]1[C];175.1121:[C]([C]c1[c][c]o[c]1)C([C])([C]=[C])[C][C];175.1487:[C]([C][c][c])C1([C])C([C])=[C][C][C][C]1[C];177.1282:[C]([C]c1[c][c]o[c]1)C([C])([C][C])[C][C];193.1595:[C]([C]c1[c][c]o[c]1)C([C])([C][C])[C]([C])[C];199.1477:[C]([C]c([c][c])[c])C1([C])C([C])=[C][C][C][C]1[C];200.1528:[C]([C]c([c][c])[c])C1([C])C([C])=[C][C][C][C]1[C];201.1633:[C]([C]c([c][c])[c])C1([C])C([C])=[C][C][C][C]1[C];217.1594:[C]([C]c1[c][c]o[c]1)C2([C])C([C])=[C][C][C][C]2[C] 234.161979944 CNP0171556 C15H22O2 43.0179:[C2H4O-H]+;59.0481:[C3H5O+H]+H+;79.055:[C6H9-2H]+;81.0702:[C6H9]+;92.0576:[C7H10-2H]+;93.0707:[C7H10-H]+;95.0492:[C6H7O]+;95.0865:[C7H11]+;97.1022:[C7H13]+;105.0445:[C7H7O-2H]+;105.0697:[C8H11-2H]+;106.0406:[C7H7O-H]+;107.0859:[C8H13-2H]+;111.0827:[C7H12O-H]+;119.0852:[C9H13-2H]+;121.1013:[C9H13]+;123.1178:[C9H13+H]+H+;125.0952:[C8H12O]+H+;131.0851:[C10H13-2H]+;133.1007:[C10H15-2H]+;135.08:[C9H11O]+;136.1213:[C10H15]+H+;137.0939:[C9H14O-H]+;144.0913:[C11H14-2H]+;145.1008:[C11H14-H]+;147.1185:[C11H17-2H]+;159.1169:[C12H17-2H]+;160.1199:[C12H17-H]+;161.0953:[C11H14O-H]+;173.1335:[C13H18-H]+;174.1391:[C13H18]+;175.1121:[C12H15O]+;175.1487:[C13H18]+H+;177.1282:[C12H17O]+;193.1595:[C13H19O+H]+H+;199.1477:[C15H21-2H]+;200.1528:[C15H21-H]+;201.1633:[C15H21]+;217.1594:[C15H20O]+H+ UHFFFAOYSA CGYPYORTCRDMNT 480.2691048775531 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0445_28.6;105.0697_93.2;106.0406_27.3;107.0859_233.1;111.0827_32.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;131.0851_93.2;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;144.0913_39.3;145.1008_36.6;147.1185_44.0;159.1169_999.0;160.1199_159.8;161.0953_32.6;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 39 63 722 722_CNP0171556 0.839328922260196 0.6546818373111244 InChI=1S/C15H22O2/c1-9-11-4-5-12(13(16)17)15(11)7-6-10(8-15)14(9,2)3/h10,12H,4-8H2,1-3H3,(H,16,17) 1256.0;1639.0;1592.0;1392.0;1492.0;1392.0;1392.0;1492.0;1508.0;1308.0;1408.0;1392.0;1244.0;1044.0;1244.0;1244.0;796.0;1244.0;1144.0;1044.0;896.0;696.0;696.0;1056.0;696.0;1256.0;1639.0;1103.0;1103.0;1203.0;360.0 2 43.0179:[C]([C])=O;59.0481:[C]([C])[C][O];79.055:C([C])(=[C])[C]([C])[C];81.0702:C([C])(=[C])[C]([C])[C];93.0707:C([C])(=[C])C([C])([C])[C];95.0865:C([C])(=[C][C])[C]([C])[C];97.1022:[C][C][C]([C])[C]([C])[C];107.0859:C([C])(=[C][C])C([C])([C])[C];117.0696:[C]1[C][C]C2([C][C][C][C]2)[C]1;119.0852:[C]1[C][C]C2([C][C][C][C]2)[C]1;121.1013:[C]1[C][C]C2([C][C][C][C]2)[C]1;123.1178:C([C])(=[C][C])C([C])([C])[C][C];131.0851:[C]1[C][C]2[C][C]1[C]=[C]C2([C])[C];133.1007:[C]1[C][C]2[C][C]1[C]=[C]C2([C])[C];136.1213:[C]1[C][C]2[C][C]1[C]=[C]C2([C])[C];145.1008:[C]1[C]C(=[C][C])C2([C][C][C][C]2)[C]1;147.1185:[C]1[C][C]2[C][C]1[C]=C([C])C2([C])[C];158.107:[C]1[C]C2=C([C])C([C])([C])[C][C][C]2[C]1;159.1169:[C]1[C]C2=C([C])C([C])([C])[C][C][C]2[C]1;160.1199:[C]1[C]C2=C([C])C([C])([C])[C][C][C]2[C]1;171.1167:[C]1[C]C2=[C]C([C])([C])[C]3[C][C]C2([C]3)[C]1;173.1335:[C]1[C]C2=[C]C([C])([C])[C]3[C][C]C2([C]3)[C]1;174.1391:[C]1[C]C2=[C]C([C])([C])[C]3[C][C]C2([C]3)[C]1;175.1121:[C]1[C]C(=[C][C])C2([C][C][C][C]2)[C]1[C]=O;175.1487:[C]1[C]C2=C([C])[C]([C])[C]3[C][C]C2([C]3)[C]1;177.1282:[C]1[C]C(=[C][C])C2([C][C][C][C]2)[C]1[C]=O;193.1595:[C]1[C]C2=C([C])C([C])([C])[C][C][C]2[C]1[C][O];199.1477:[C]1[C]C2=C([C])C([C])([C])[C]3[C][C]C2([C]3)[C]1[C];200.1528:[C]1[C]C2=C([C])C([C])([C])[C]3[C][C]C2([C]3)[C]1[C];201.1633:[C]1[C]C2=C([C])C([C])([C])[C]3[C][C]C2([C]3)[C]1[C];217.1594:[C]1[C]C2=C([C])C([C])([C])[C]3[C][C]C2([C]3)[C]1[C]=O 234.161979944 CNP0283846 C15H22O2 43.0179:[C2O+2H]+H+;59.0481:[C3H4O+2H]+H+;79.055:[C6H9-2H]+;81.0702:[C6H9]+;93.0707:[C7H10-H]+;95.0865:[C7H11]+;97.1022:[C7H13]+;107.0859:[C8H12-H]+;117.0696:[C9H11-2H]+;119.0852:[C9H11]+;121.1013:[C9H11+H]+H+;123.1178:[C9H14]+H+;131.0851:[C10H13-2H]+;133.1007:[C10H13]+;136.1213:[C10H13+2H]+H+;145.1008:[C11H15-2H]+;147.1185:[C11H16-H]+;158.107:[C12H16-2H]+;159.1169:[C12H16-H]+;160.1199:[C12H16]+;171.1167:[C13H17-2H]+;173.1335:[C13H17]+;174.1391:[C13H17]+H+;175.1121:[C12H14O]+H+;175.1487:[C13H18]+H+;177.1282:[C12H14O+2H]+H+;193.1595:[C13H18O+2H]+H+;199.1477:[C15H19]+;200.1528:[C15H19]+H+;201.1633:[C15H19+H]+H+;217.1594:[C15H20O]+H+ UHFFFAOYSA DHPMFKAJSXGYDJ 479.9178004464133 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;93.0707_48.0;95.0865_86.6;97.1022_46.6;107.0859_233.1;117.0696_86.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;131.0851_93.2;133.1007_126.5;136.1213_32.0;145.1008_36.6;147.1185_44.0;158.107_39.3;159.1169_999.0;160.1199_159.8;171.1167_42.0;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 31 63 722 722_CNP0283846 0.8306092496233057 0.6543891791150165 InChI=1S/C15H22O2/c1-10-8-11(9-12(16)13(10)17)15(4)7-5-6-14(15,2)3/h8-9,16-17H,5-7H2,1-4H3 1224.0;1920.0;1244.0;2020.0;1920.0;1920.0;1572.0;796.0;696.0;708.0;2120.0;708.0;1672.0;2120.0;1772.0;1572.0;1224.0;2020.0;1672.0;1256.0;1224.0;1920.0;1784.0;1584.0;1784.0;1684.0;1584.0;1056.0;1684.0;1584.0;1056.0;1324.0;1256.0;1224.0;720.0;820.0;920.0;360.0 2 43.0179:[c]([c])[O];79.055:[c]([C])[c][c][C][C];81.0702:C([C])([C])([C])[C][C];91.0546:[c]([C])[c]c([c])[C][C];92.0576:[c]([C])[c]c([c])[C][C];93.0707:[c]([C])[c]c([c])[C][C];95.0492:c([C])([c][c][c])[c][O];95.0865:[C]1[C][C][C]([C])[C]1[C];97.1022:[C]1[C][C][C]([C])[C]1[C];105.0445:c1([C])[c][c][c][c]c1[O];105.0697:c([c])([c])[C]([C])[C]([C])[C];106.0406:c1([C])[c][c][c][c]c1[O];107.0859:[C]1[C][C]C([C])([c])[C]1[C];111.0827:c([C])([c][c][C][C])[c][O];119.0852:[C]1[C][C]C([C])([c][c])[C]1[C];121.1013:[C]1[C][C]C([C])([c][c])[C]1[C];123.1178:[C]1[C][C]C([C])([c])C1([C])[C];125.0952:[c]([c][c][O])[C]([C])[C]([C])[C];133.1007:[C]1[C][C]C([C])(c([c])[c])[C]1[C];135.08:c1([C])[c]c([c][c]c1[O])[C][C];136.1213:[C]1[C][C]C([C])([c][c])C1([C])[C];137.0939:c([c])([c][c][O])[C]([C])[C]([C])[C];145.1008:[C]1[C][C]C([C])([c][c][c])C1([C])[C];147.1185:[C]1[C][C]C([C])([c][c][c])C1([C])[C];158.107:[C]1[C][C]C([C])(c([c])[c][c])C1([C])[C];159.1169:[C]1[C][C]C([C])(c([c])[c][c])C1([C])[C];160.1199:[C]1[C][C]C([C])(c([c])[c][c])C1([C])[C];161.0953:[C]([C])[C]([C])c1[c]c([C])c([c][c]1)[O];173.1335:[C]1[C][C]C([C])([c][c]c([C])[c])C1([C])[C];174.1391:[C]1[C][C]C([C])([c][c]c([C])[c])C1([C])[C];175.1121:c1([C])[c]c([c][c]c1[O])[C]([C])[C]([C])[C];175.1487:[C]1[C][C]C([C])(c([c][c][C])[c])C1([C])[C];177.1282:c1([C])[c]c([c][c]c1[O])[C]([C])[C]([C])[C];193.1595:[C]1[C][C]C([C])([c][c]c([C])[c][O])C1([C])[C];199.1477:[C]1[C][C]C([C])(c2[c]c([C])[c][c][c]2)C1([C])[C];200.1528:[C]1[C][C]C([C])(c2[c]c([C])[c][c][c]2)C1([C])[C];201.1633:[C]1[C][C]C([C])(c2[c]c([C])[c][c][c]2)C1([C])[C];217.1594:[C]1[C][C]C([C])(c2[c]c([C])c([c][c]2)[O])C1([C])[C] 234.161979944 CNP0224014 C15H22O2 43.0179:[C2H2O]+H+;79.055:[C6H7]+;81.0702:[C6H11-2H]+;91.0546:[C7H8-H]+;92.0576:[C7H8]+;93.0707:[C7H8]+H+;95.0492:[C6H6O]+H+;95.0865:[C7H12-H]+;97.1022:[C7H12]+H+;105.0445:[C7H5O]+;105.0697:[C8H11-2H]+;106.0406:[C7H5O]+H+;107.0859:[C8H12-H]+;111.0827:[C7H8O+2H]+H+;119.0852:[C9H13-2H]+;121.1013:[C9H13]+;123.1178:[C9H15]+;125.0952:[C8H11O+H]+H+;133.1007:[C10H14-H]+;135.08:[C9H8O+2H]+H+;136.1213:[C10H16]+;137.0939:[C9H12O]+H+;145.1008:[C11H15-2H]+;147.1185:[C11H15]+;158.107:[C12H16-2H]+;159.1169:[C12H16-H]+;160.1199:[C12H16]+;161.0953:[C11H12O]+H+;173.1335:[C13H18-H]+;174.1391:[C13H18]+;175.1121:[C12H14O]+H+;175.1487:[C13H20-H]+;177.1282:[C12H14O+2H]+H+;193.1595:[C13H20O]+H+;199.1477:[C15H18]+H+;200.1528:[C15H18+H]+H+;201.1633:[C15H18+2H]+H+;217.1594:[C15H20O]+H+ UHFFFAOYSA RAIWLVBQMWXTFS 479.7032658896956 43.0179_37.3;79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0445_28.6;105.0697_93.2;106.0406_27.3;107.0859_233.1;111.0827_32.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;145.1008_36.6;147.1185_44.0;158.107_39.3;159.1169_999.0;160.1199_159.8;161.0953_32.6;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 38 63 722 722_CNP0224014 0.8415859109847498 0.6526740490887952 InChI=1S/C15H22O2/c1-14(2)5-4-6-15(14,3)12-7-11(10-16)8-13(17)9-12/h7-9,16-17H,4-6,10H2,1-3H3 1224.0;2120.0;1244.0;2120.0;2020.0;896.0;796.0;696.0;708.0;2120.0;708.0;1672.0;2120.0;1772.0;1572.0;1224.0;2020.0;1672.0;1244.0;1224.0;1920.0;1772.0;1572.0;1772.0;1672.0;1572.0;1044.0;1784.0;1584.0;1572.0;1044.0;1572.0;1244.0;1224.0;720.0;820.0;920.0;360.0 2 43.0179:[c][C][O];79.055:[C]([C])([C])[C]([C])[c];81.0702:C([C])([C])([C])[C][C];92.0576:[c]([c])[C]([C])[C]([C])[C];93.0707:[c]([c])[C]([C])[C]([C])[C];95.0492:[c]1[c][c][c]c([c]1)[O];95.0865:[C]1[C][C][C]([C])[C]1[C];97.1022:[C]1[C][C][C]([C])[C]1[C];105.0445:c1([c][c][c]c([c]1)[O])[C];105.0697:c([c])([c])[C]([C])[C]([C])[C];106.0406:c1([c][c][c]c([c]1)[O])[C];107.0859:[C]1[C][C]C([C])([c])[C]1[C];111.0827:[c]([c]c([c])[C][C])[C][O];119.0852:[C]1[C][C]C([C])([c][c])[C]1[C];121.1013:[C]1[C][C]C([C])([c][c])[C]1[C];123.1178:[C]1[C][C]C([C])([c])C1([C])[C];125.0952:[c]([c][c][O])[C]([C])[C]([C])[C];133.1007:[C]1[C][C]C([C])(c([c])[c])[C]1[C];135.08:[c]1[c]c([c]c([c]1)[O])[C]([C])[C];136.1213:[C]1[C][C]C([C])([c][c])C1([C])[C];137.0939:c([c])([c][c][O])[C]([C])[C]([C])[C];145.1008:[C]1[C][C]C([C])([c][c][c])C1([C])[C];147.1185:[C]1[C][C]C([C])([c][c][c])C1([C])[C];158.107:[C]1[C][C]C([C])(c([c][c])[c])C1([C])[C];159.1169:[C]1[C][C]C([C])(c([c][c])[c])C1([C])[C];160.1199:[C]1[C][C]C([C])(c([c][c])[c])C1([C])[C];161.0953:[c]1[c]c([c]c([c]1)[O])[C]([C])[C]([C])[C];171.1167:[C]1[C][C]C([C])(c([c])[c][c][c])C1([C])[C];173.1335:[C]1[C][C]C([C])(c([c])[c][c][c])C1([C])[C];174.1391:[C]1[C][C]C([C])(c([c][c][c])[c])C1([C])[C];175.1121:[c]1[c]c([c]c([c]1)[O])[C]([C])C([C])([C])[C];175.1487:[C]1[C][C]C([C])(c([c][c][c])[c])C1([C])[C];177.1282:[c]1[c]c([c]c([c]1)[O])[C]([C])C([C])([C])[C];193.1595:[C]1[C][C]C([C])(c([c][c][C][O])[c])C1([C])[C];199.1477:[C]1[C][C]C([C])(c2[c]c([c][c][c]2)[C])C1([C])[C];200.1528:[C]1[C][C]C([C])(c2[c]c([c][c][c]2)[C])C1([C])[C];201.1633:[C]1[C][C]C([C])(c2[c]c([c][c][c]2)[C])C1([C])[C];217.1594:[C]1[C][C]C([C])(c2[c]c([c]c([c]2)[O])[C])C1([C])[C] 234.161979944 CNP0425389 C15H22O2 43.0179:[C2H3O]+;79.055:[C6H9-2H]+;81.0702:[C6H11-2H]+;92.0576:[C7H10-2H]+;93.0707:[C7H10-H]+;95.0492:[C6H4O+2H]+H+;95.0865:[C7H12-H]+;97.1022:[C7H12]+H+;105.0445:[C7H5O]+;105.0697:[C8H11-2H]+;106.0406:[C7H5O]+H+;107.0859:[C8H12-H]+;111.0827:[C7H8O+2H]+H+;119.0852:[C9H13-2H]+;121.1013:[C9H13]+;123.1178:[C9H15]+;125.0952:[C8H11O+H]+H+;133.1007:[C10H14-H]+;135.08:[C9H8O+2H]+H+;136.1213:[C10H16]+;137.0939:[C9H12O]+H+;145.1008:[C11H15-2H]+;147.1185:[C11H15]+;158.107:[C12H16-2H]+;159.1169:[C12H16-H]+;160.1199:[C12H16]+;161.0953:[C11H13O]+;171.1167:[C13H17-2H]+;173.1335:[C13H17]+;174.1391:[C13H18]+;175.1121:[C12H14O]+H+;175.1487:[C13H18]+H+;177.1282:[C12H14O+2H]+H+;193.1595:[C13H20O]+H+;199.1477:[C15H18]+H+;200.1528:[C15H18+H]+H+;201.1633:[C15H18+2H]+H+;217.1594:[C15H20O]+H+ UHFFFAOYSA NQMYQHBIVGUVOA 478.4459812320909 43.0179_37.3;79.055_58.6;81.0702_35.3;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0445_28.6;105.0697_93.2;106.0406_27.3;107.0859_233.1;111.0827_32.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;145.1008_36.6;147.1185_44.0;158.107_39.3;159.1169_999.0;160.1199_159.8;161.0953_32.6;171.1167_42.0;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 38 63 722 722_CNP0425389 0.8422307369097628 0.6520533016685276 InChI=1S/C15H22O2/c1-9(2)12-5-4-10(3)13-7-15(17)11(8-16)6-14(12)13/h6,10,12-14,16H,1,4-5,7-8H2,2-3H3 696.0;1408.0;796.0;1592.0;1244.0;1144.0;1044.0;1144.0;1156.0;1056.0;1244.0;1392.0;1244.0;1044.0;1044.0;1392.0;1244.0;1044.0;696.0;1044.0;1408.0;1244.0;1144.0;796.0;1156.0;1056.0;708.0;1044.0;796.0;696.0;1303.0;1203.0;1103.0;360.0 2 43.0179:[C]([C])=O;79.055:C(=[C])([C])[C][C][C];81.0702:[C]([C])[C]C(=[C])[C];92.0576:C(=[C])([C])[C][C][C][C];93.0707:[C]([C][C][C])[C][C]=[C];95.0492:[C]1=[C][C][C][C]C1=O;95.0865:[C]([C][C][C])[C][C]=[C];97.1022:[C]([C][C][C])[C][C]=[C];105.0445:C1(=[C][C][C][C]C1=O)[C];106.0406:C1(=[C][C][C][C]C1=O)[C];107.0859:[C]1[C][C]([C])[C]([C])[C][C]1;111.0827:[C][C][C]([C])[C][C][C]=O;119.0852:[C]1[C][C]([C])[C][C][C]1[C]=[C];121.1013:[C]1[C][C]([C])[C][C][C]1[C]=[C];123.1178:[C]([C][C][C])[C](C(=[C])[C])[C];125.0952:[C]([C])[C]([C])[C][C]=[C][C][O];133.1007:[C]1[C][C]([C])[C]([C])[C][C]1[C]=[C];135.08:[C]([C])([C])[C]1[C]C([C]=[C][C]1)=O;136.1213:[C]1[C][C]([C])[C][C][C]1C(=[C])[C];137.0939:[C]1[C][C]([C])[C]([C][C]=O)[C][C]1;147.1185:[C]1[C][C]([C])[C]([C])[C]([C])[C]1[C]=[C];159.1169:[C]1[C][C]([C])[C][C]([C]=[C])[C]1C(=[C])[C];160.1199:[C]1[C][C]([C])[C][C]([C]=[C])[C]1C(=[C])[C];161.0953:[C]1[C][C]([C])[C]2[C]C([C]=[C][C]2[C]1)=O;173.1335:[C]1[C][C]([C])[C][C]([C]=[C][C])[C]1C(=[C])[C];174.1391:[C]1[C][C]([C])[C][C]([C]=[C][C])[C]1C(=[C])[C];175.1121:[C]1[C][C]([C])[C]2[C]C(C(=[C][C]2[C]1)[C])=O;175.1487:[C]1[C][C]([C])[C]([C])[C]([C]=[C])[C]1C(=[C])[C];177.1282:[C]1[C][C]([C])[C]([C][C]=O)[C][C]1C(=[C])[C];193.1595:[C]1[C][C]([C])[C][C]([C]=[C][C][O])[C]1C(=[C])[C];199.1477:[C]1[C][C]([C])[C]2[C][C]C(=[C][C]2[C]1C(=[C])[C])[C];200.1528:[C]1[C][C]([C])[C]2[C][C]C(=[C][C]2[C]1C(=[C])[C])[C];201.1633:[C]1[C][C]([C])[C]2[C][C]C(=[C][C]2[C]1C(=[C])[C])[C];217.1594:[C]1[C][C]([C])[C]2[C]C(C(=[C][C]2[C]1C(=[C])[C])[C])=O 234.161979944 CNP0289524 C15H22O2 43.0179:[C2H2O]+H+;79.055:[C6H8-H]+;81.0702:[C6H10-H]+;92.0576:[C7H10-2H]+;93.0707:[C7H11-2H]+;95.0492:[C6H5O+H]+H+;95.0865:[C7H11]+;97.1022:[C7H11+H]+H+;105.0445:[C7H6O-H]+;106.0406:[C7H6O]+;107.0859:[C8H13-2H]+;111.0827:[C7H11O]+;119.0852:[C9H13-2H]+;121.1013:[C9H13]+;123.1178:[C9H15]+;125.0952:[C8H12O]+H+;133.1007:[C10H15-2H]+;135.08:[C9H10O]+H+;136.1213:[C10H16]+;137.0939:[C9H13O]+;147.1185:[C11H16-H]+;159.1169:[C12H17-2H]+;160.1199:[C12H17-H]+;161.0953:[C11H14O-H]+;173.1335:[C13H18-H]+;174.1391:[C13H18]+;175.1121:[C12H15O]+;175.1487:[C13H19]+;177.1282:[C12H18O-H]+;193.1595:[C13H20O]+H+;199.1477:[C15H21-2H]+;200.1528:[C15H21-H]+;201.1633:[C15H21]+;217.1594:[C15H20O]+H+ UHFFFAOYSA YVVIBTNZHLXHRV 477.99093922605147 43.0179_37.3;79.055_58.6;81.0702_35.3;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0445_28.6;106.0406_27.3;107.0859_233.1;111.0827_32.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;147.1185_44.0;159.1169_999.0;160.1199_159.8;161.0953_32.6;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 34 63 722 722_CNP0289524 0.8292253286667957 0.6510711931852818 InChI=1S/C15H22O2/c1-10(2)6-5-7-11(3)13-9-14(16)12(4)8-15(13)17/h6-8,13-14,16H,5,9H2,1-4H3 796.0;1060.0;1244.0;712.0;896.0;796.0;1044.0;696.0;896.0;908.0;1244.0;808.0;1044.0;1044.0;1244.0;796.0;696.0;1308.0;1539.0;972.0;696.0;1044.0;1256.0;1056.0;1903.0;1803.0;708.0;1520.0;1420.0;972.0;1320.0;960.0;960.0;1303.0;1203.0;1103.0;360.0 2 43.0179:[C]([C])[O];59.0481:[C]([C])[C][O];79.055:[C]([C])=C([C])[C][C];81.0702:[C]([C][C])=C([C])[C];92.0576:[C]([C][C]=[C][C])=[C][C];93.0707:[C]([C][C]=[C][C])=[C][C];95.0492:[C]([C])=C([C])[C][C]=O;95.0865:[C]([C][C]=[C][C])=[C][C];97.1022:[C]([C][C]=[C][C])=[C][C];105.0445:C1([C])=[C]C([C][C][C]1)=O;105.0697:[C]([C][C]=C([C])[C])=[C][C];106.0406:C1([C])=[C]C([C][C][C]1)=O;107.0859:[C]([C][C]=C([C])[C])=[C][C];111.0827:[C]([C])=C([C])[C][C][C][O];119.0852:[C]([C][C]=C([C])[C][C])=[C][C];121.1013:[C]([C][C]=C([C])[C])=C([C])[C];123.1178:[C]([C][C]=C([C])[C])=C([C])[C];125.0952:C([C])(=[C])[C][C][C]([C][C])[O];133.1007:[C]([C][C]=C([C])[C][C])=C([C])[C];135.08:[C]([C])[C]1[C][C]C([C])=[C]C1=O;136.1213:[C]([C][C]=C([C])[C][C])=C([C])[C];137.0939:C([C])(=[C])[C][C][C](C([C])=[C])[O];145.1008:[C]([C][C]=C([C])[C][C][C])=C([C])[C];147.1185:[C]([C][C]=C([C])[C][C][C])=C([C])[C];159.1169:[C]([C][C]=C([C])[C]([C])[C][C])=C([C])[C];160.1199:[C]([C][C]=C([C])[C]([C])[C][C])=C([C])[C];161.0953:[C]([C])=C([C])[C]1[C][C]C([C])=[C]C1=O;173.1335:[C]([C][C]=C([C])[C][C][C][C][C])=C([C])[C];174.1391:[C]([C][C]=C([C])[C][C][C][C][C])=C([C])[C];175.1121:[C][C][C]=C([C])[C]1[C][C]C([C])=[C]C1=O;175.1487:[C]([C][C]=C([C])[C][C][C][C][C])=C([C])[C];177.1282:[C]([C][C]=C([C])[C]([C])C([C])=O)=C([C])[C];193.1595:[C]([C][C]=C([C])[C][C][C]([C][C])[O])=C([C])[C];199.1477:[C]([C][C]=C([C])[C]1[C][C]C([C])=[C][C]1)=C([C])[C];200.1528:[C]([C][C]=C([C])[C]1[C][C]C([C])=[C][C]1)=C([C])[C];201.1633:[C]([C][C]=C([C])[C]1[C][C]C([C])=[C][C]1)=C([C])[C];217.1594:[C]([C][C]=C([C])[C]1[C][C]C([C])=[C]C1=O)=C([C])[C] 234.161979944 CNP0417573 C15H22O2 43.0179:[C2H4O-H]+;59.0481:[C3H5O+H]+H+;79.055:[C6H9-2H]+;81.0702:[C6H10-H]+;92.0576:[C7H10-2H]+;93.0707:[C7H10-H]+;95.0492:[C6H7O]+;95.0865:[C7H10]+H+;97.1022:[C7H10+2H]+H+;105.0445:[C7H7O-2H]+;105.0697:[C8H11-2H]+;106.0406:[C7H7O-H]+;107.0859:[C8H11]+;111.0827:[C7H11O]+;119.0852:[C9H13-2H]+;121.1013:[C9H14-H]+;123.1178:[C9H14]+H+;125.0952:[C8H12O]+H+;133.1007:[C10H14-H]+;135.08:[C9H10O]+H+;136.1213:[C10H16]+;137.0939:[C9H13O]+;145.1008:[C11H15-2H]+;147.1185:[C11H15]+;159.1169:[C12H17-2H]+;160.1199:[C12H17-H]+;161.0953:[C11H13O]+;173.1335:[C13H19-2H]+;174.1391:[C13H19-H]+;175.1121:[C12H14O]+H+;175.1487:[C13H19]+;177.1282:[C12H17O]+;193.1595:[C13H21O]+;199.1477:[C15H21-2H]+;200.1528:[C15H21-H]+;201.1633:[C15H21]+;217.1594:[C15H20O]+H+ UHFFFAOYSA BFOSUQZIPYHFHA 477.2709996825705 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0445_28.6;105.0697_93.2;106.0406_27.3;107.0859_233.1;111.0827_32.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;145.1008_36.6;147.1185_44.0;159.1169_999.0;160.1199_159.8;161.0953_32.6;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 37 63 722 722_CNP0417573 0.8283380604111634 0.6506920168415097 InChI=1S/C15H22O2/c1-9-12(16)10-7-13(2,3)8-11(10)14(4,17)15(9)5-6-15/h9,17H,5-8H2,1-4H3 796.0;1044.0;1144.0;1256.0;796.0;796.0;696.0;1256.0;1244.0;1539.0;1144.0;1439.0;796.0;1156.0;1056.0;1256.0;1144.0;1539.0;1044.0;1539.0;796.0;1256.0;1156.0;1056.0;1056.0;1539.0;1439.0;1044.0;1439.0;796.0;1144.0;1203.0;1103.0;1103.0;360.0 2 43.0179:[C]([C])[O];79.055:[C]=1[C][C]([C])[C][C]1;81.0702:[C]=1[C][C]([C])[C][C]1;92.0576:[C]1[C]C1([C][C])[C][C];93.0707:[C]=1[C]C([C])([C])[C][C]1;95.0492:[C]1[C][C]1[C]([C])[C]=O;95.0865:[C]=1[C]C([C])([C])[C][C]1;97.1022:[C]1[C]C1([C][C])[C][C];105.0445:C=1([C][C]([C])[C][C]1)[C]=O;105.0697:C=1([C]C([C])([C])[C][C]1)[C];106.0406:C=1([C][C]([C])[C][C]1)[C]=O;107.0859:C=1([C]C([C])([C])[C][C]1)[C];111.0827:[C]1[C]C1([C][C])[C]([C])[O];119.0852:[C]=1[C]C([C])([C])[C]C1[C][C];121.1013:[C]=1[C]C([C])([C])[C]C1[C][C];123.1178:[C]=1[C]C([C])([C])[C]C1[C][C];125.0952:[C]=1[C][C]([C])[C]C1[C]([C])[O];133.1007:[C]([C])[C]C=1[C]C([C])([C])[C][C]1;135.08:C=1([C]C([C])([C])[C][C]1)C([C])=O;136.1213:[C]([C])[C]C=1[C]C([C])([C])[C][C]1;137.0939:[C]=1[C]C([C])([C])[C]C1[C]([C])[O];158.107:[C]1[C][C]1[C]([C])C=2[C]C([C])([C])[C][C]2;159.1169:[C]1[C][C]1[C]([C])C=2[C]C([C])([C])[C][C]2;160.1199:[C]1[C][C]1[C]([C])C=2[C]C([C])([C])[C][C]2;161.0953:[C]1[C]C12[C]([C])C([C]=C([C])[C]2[C])=O;173.1335:[C]1[C][C]1[C]([C])[C]C=2[C]C([C])([C])[C][C]2;174.1391:[C]1[C][C]1[C]([C])[C]C=2[C]C([C])([C])[C][C]2;175.1121:[C]1[C][C]1[C]C(C=2[C]C([C])([C])[C][C]2)=O;175.1487:[C]1[C][C]1[C]([C])[C]C=2[C]C([C])([C])[C][C]2;177.1282:[C]1[C][C]1C([C])(C=2[C]C([C])([C])[C][C]2)[O];193.1595:[C]1[C]C1([C])C([C])(C=2[C]C([C])([C])[C][C]2)[O];199.1477:[C]1[C]C12[C]([C])[C]C=3[C]C([C])([C])[C]C3[C]2[C];200.1528:[C]1[C]C12[C]([C])[C]C=3[C]C([C])([C])[C]C3[C]2[C];201.1633:[C]1[C]C12[C]([C])[C]C=3[C]C([C])([C])[C]C3[C]2[C];217.1594:[C]1[C]C12[C]([C])C(C=3[C]C([C])([C])[C]C3[C]2[C])=O 234.161979944 CNP0356322 C15H22O2 43.0179:[C2H4O-H]+;79.055:[C6H7]+;81.0702:[C6H7+H]+H+;92.0576:[C7H10-2H]+;93.0707:[C7H10-H]+;95.0492:[C6H8O-H]+;95.0865:[C7H10]+H+;97.1022:[C7H10+2H]+H+;105.0445:[C7H7O-2H]+;105.0697:[C8H10-H]+;106.0406:[C7H7O-H]+;107.0859:[C8H10]+H+;111.0827:[C7H12O-H]+;119.0852:[C9H12-H]+;121.1013:[C9H12]+H+;123.1178:[C9H12+2H]+H+;125.0952:[C8H11O+H]+H+;133.1007:[C10H14-H]+;135.08:[C9H11O]+;136.1213:[C10H14+H]+H+;137.0939:[C9H14O-H]+;158.107:[C12H16-2H]+;159.1169:[C12H16-H]+;160.1199:[C12H16]+;161.0953:[C11H12O]+H+;173.1335:[C13H18-H]+;174.1391:[C13H18]+;175.1121:[C12H15O]+;175.1487:[C13H18]+H+;177.1282:[C12H18O-H]+;193.1595:[C13H19O+H]+H+;199.1477:[C15H20-H]+;200.1528:[C15H20]+;201.1633:[C15H20]+H+;217.1594:[C15H20O]+H+ UHFFFAOYSA DNFFXGIQBVWGGT 476.9930425642978 43.0179_37.3;79.055_58.6;81.0702_35.3;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0445_28.6;105.0697_93.2;106.0406_27.3;107.0859_233.1;111.0827_32.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;158.107_39.3;159.1169_999.0;160.1199_159.8;161.0953_32.6;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 35 63 722 722_CNP0356322 0.8281783744539756 0.6504736630537269 InChI=1S/C15H22O2/c1-10(2)11-6-7-15(3)13(8-11)12(9-16)4-5-14(15)17/h9,11,14,17H,1,4-8H2,2-3H3 796.0;696.0;1244.0;796.0;1508.0;1408.0;1392.0;796.0;696.0;1592.0;1592.0;1144.0;1408.0;1308.0;1044.0;1144.0;1044.0;960.0;1044.0;1244.0;1044.0;1639.0;1244.0;1144.0;1044.0;1244.0;1144.0;708.0;1044.0;696.0;896.0;1203.0;1103.0;1103.0;360.0 2 43.0179:[C]([C])[O];59.0481:[C]([C])[C][O];79.055:[C][C][C]([C])[C]=[C];81.0702:C(=[C])([C])[C]([C])[C];92.0576:[C]1[C][C][C][C][C]1[C];93.0707:[C]1[C][C][C][C][C]1[C];95.0492:[C][C]C([C]=O)=[C][C];95.0865:[C][C][C]([C])C(=[C])[C];97.1022:[C][C][C]([C])C(=[C])[C];106.0406:[C]([C]=O)=C([C])[C]([C])[C];107.0859:[C]([C][C]C(=[C])[C])[C][C];111.0827:[C]1[C][C]=[C][C]([C])[C]1[O];119.0852:[C]1[C][C]([C][C][C]1[C])[C]=[C];121.1013:[C]1[C][C]([C][C][C]1[C])[C]=[C];123.1178:[C]([C][C]([C])C(=[C])[C])[C][C];125.0952:[C]1[C][C]=[C]C([C])([C])[C]1[O];135.08:[C]1[C][C][C]C(=[C][C]=O)[C]1[C];136.1213:[C]1[C][C]([C][C][C]1[C])C(=[C])[C];137.0939:[C]1[C][C]=C([C])C([C])([C])[C]1[O];145.1008:[C]1[C][C]([C]C(=[C])[C]1[C])C(=[C])[C];147.1185:[C]1[C][C]([C]C(=[C])[C]1[C])C(=[C])[C];158.107:[C]1[C][C]([C]C(=[C][C])[C]1[C])C(=[C])[C];159.1169:[C]1[C][C]([C]C(=[C][C])[C]1[C])C(=[C])[C];160.1199:[C]1[C][C]([C]C(=[C][C])[C]1[C])C(=[C])[C];161.0953:[C]1[C][C]([C]C(=[C][C]=O)[C]1[C])[C]=[C];173.1335:[C][C][C]=C1[C][C]([C][C][C]1[C])C(=[C])[C];174.1391:[C][C][C]=C1[C][C]([C][C][C]1[C])C(=[C])[C];175.1121:[C]1[C]C([C]=O)=C2[C][C][C][C]C2([C])[C]1;175.1487:[C][C][C]=C1[C][C]([C][C][C]1[C])C(=[C])[C];177.1282:[C]1[C][C]([C]C(=[C][C]=O)[C]1[C])C(=[C])[C];193.1595:[C]1[C][C]=C2[C][C]([C][C]C2([C])[C]1[O])[C]=[C];199.1477:[C]1[C]C([C])=C2[C][C]([C][C]C2([C])[C]1)C(=[C])[C];200.1528:[C]1[C]C([C])=C2[C][C]([C][C]C2([C])[C]1)C(=[C])[C];201.1633:[C]1[C]C([C])=C2[C][C]([C][C]C2([C])[C]1)C(=[C])[C];217.1594:[C]1[C]C([C]=O)=C2[C][C]([C][C]C2([C])[C]1)C(=[C])[C] 234.161979944 CNP0193510 C15H22O2 43.0179:[C2H4O-H]+;59.0481:[C3H6O]+H+;79.055:[C6H9-2H]+;81.0702:[C6H10-H]+;92.0576:[C7H10-2H]+;93.0707:[C7H10-H]+;95.0492:[C6H7O]+;95.0865:[C7H12-H]+;97.1022:[C7H12]+H+;106.0406:[C7H8O-2H]+;107.0859:[C8H13-2H]+;111.0827:[C7H9O+H]+H+;119.0852:[C9H12-H]+;121.1013:[C9H12]+H+;123.1178:[C9H15]+;125.0952:[C8H11O+H]+H+;135.08:[C9H11O]+;136.1213:[C10H15]+H+;137.0939:[C9H13O]+;145.1008:[C11H15-2H]+;147.1185:[C11H15]+;158.107:[C12H16-2H]+;159.1169:[C12H17-2H]+;160.1199:[C12H17-H]+;161.0953:[C11H13O]+;173.1335:[C13H19-2H]+;174.1391:[C13H19-H]+;175.1121:[C12H15O]+;175.1487:[C13H19]+;177.1282:[C12H16O]+H+;193.1595:[C13H18O+2H]+H+;199.1477:[C15H20-H]+;200.1528:[C15H20]+;201.1633:[C15H20]+H+;217.1594:[C15H20O]+H+ UHFFFAOYSA PKXNULNZNJXNQF 476.83297722632807 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;106.0406_27.3;107.0859_233.1;111.0827_32.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;135.08_34.6;136.1213_32.0;137.0939_28.6;145.1008_36.6;147.1185_44.0;158.107_39.3;159.1169_999.0;160.1199_159.8;161.0953_32.6;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 35 63 722 722_CNP0193510 0.8284003846209116 0.6478864179733659 InChI=1S/C15H22O2/c1-10(6-8-14-15(3,4)17-14)12-7-5-11(2)13(16)9-12/h5,12,14H,1,6-9H2,2-4H3 696.0;708.0;1244.0;1044.0;1244.0;1144.0;1044.0;696.0;1044.0;1144.0;1244.0;1508.0;1044.0;448.0;1291.0;1091.0;1044.0;1144.0;348.0;1291.0;1091.0;348.0;1044.0;448.0;1291.0;1091.0;1651.0;1551.0;1451.0;1056.0;1616.0;808.0;1516.0;708.0;696.0;1663.0;1563.0;820.0 2 43.0179:[C]([C])=O;59.0481:[C]([C])([C])[O];79.055:[C]([C]=[C][C])[C][C];81.0702:[C]([C]=[C][C])[C][C];91.0546:[C]([C]=[C][C])[C][C]=[C];92.0576:[C]([C]=[C][C])[C][C]=[C];93.0707:[C]([C]=[C][C])[C][C]=[C];95.0492:[C]1[C]=[C]C([C][C]1)=O;95.0865:[C][C]C(=[C])[C]([C])[C];97.1022:[C][C]C(=[C])[C]([C])[C];105.0697:[C]([C]=[C][C])[C]C(=[C])[C];106.0406:[C](=[C])[C][C]C([C][C])=O;107.0859:[C]([C]=[C][C])[C]C(=[C])[C];111.0827:[C]1[C]=C([C])C([C][C]1)=O;117.0696:[C]1[C]=C([C])[C][C][C]1[C]=[C];119.0852:[C]1[C]=C([C])[C][C][C]1[C]=[C];121.1013:[C]([C]=[C][C])[C]([C])C(=[C])[C];123.1178:[C]([C]=[C][C])[C]([C])C(=[C])[C];125.0952:[C]([C][C]=[C])[C]1C([C])([C])O1;131.0851:[C]1[C]=C([C])[C][C][C]1C(=[C])[C];133.1007:[C]1[C]=C([C])[C][C][C]1C(=[C])[C];135.08:[C]1[C]=C([C])C([C][C]1[C]=[C])=O;136.1213:[C]([C]=[C][C])[C]([C])C(=[C])[C][C];137.0939:[C]1[C]=C([C])C([C][C]1[C]=[C])=O;145.1008:[C]1[C]=C([C])[C][C][C]1C(=[C])[C][C];147.1185:[C]1[C]=C([C])[C][C][C]1C(=[C])[C][C];158.107:[C]1[C]=C([C])[C][C][C]1C(=[C])[C][C][C];159.1169:[C]1[C]=C([C])[C][C][C]1C(=[C])[C][C][C];160.1199:[C]1[C]=C([C])[C][C][C]1C(=[C])[C][C][C];161.0953:[C]1[C]=[C]C([C][C]1C(=[C])[C][C][C])=O;174.1391:[C]([C]=[C][C])[C]C(=[C])[C][C][C][C]([C])[C];175.1121:[C]1[C]=C([C])C([C][C]1C(=[C])[C][C][C])=O;175.1487:[C]([C]=[C][C])[C]C(=[C])[C][C][C][C]([C])[C];177.1282:[C]1[C]=C([C])C([C][C]1C(=[C])[C][C][C])=O;193.1595:[C]([C]=[C][C])[C]C(=[C])[C][C][C]1C([C])([C])O1;200.1528:[C]1[C]=C([C])[C][C][C]1C(=[C])[C][C][C][C]([C])[C];201.1633:[C]1[C]=C([C])[C][C][C]1C(=[C])[C][C][C][C]([C])[C];217.1594:[C]1[C]=C([C])C([C][C]1C(=[C])[C][C][C][C]([C])[C])=O 234.161979944 CNP0334640 C15H22O2 43.0179:[C2H2O]+H+;59.0481:[C3H6O]+H+;79.055:[C6H9-2H]+;81.0702:[C6H9]+;91.0546:[C7H9-2H]+;92.0576:[C7H9-H]+;93.0707:[C7H9]+;95.0492:[C6H6O]+H+;95.0865:[C7H11]+;97.1022:[C7H11+H]+H+;105.0697:[C8H11-2H]+;106.0406:[C7H8O-2H]+;107.0859:[C8H11]+;111.0827:[C7H9O+H]+H+;117.0696:[C9H11-2H]+;119.0852:[C9H11]+;121.1013:[C9H13]+;123.1178:[C9H13+H]+H+;125.0952:[C8H13O]+;131.0851:[C10H13-2H]+;133.1007:[C10H13]+;135.08:[C9H11O]+;136.1213:[C10H15]+H+;137.0939:[C9H11O+H]+H+;145.1008:[C11H15-2H]+;147.1185:[C11H15]+;158.107:[C12H16-2H]+;159.1169:[C12H16-H]+;160.1199:[C12H16]+;161.0953:[C11H13O]+;174.1391:[C13H20-2H]+;175.1121:[C12H16O-H]+;175.1487:[C13H20-H]+;177.1282:[C12H16O]+H+;193.1595:[C13H20O]+H+;200.1528:[C15H22-2H]+;201.1633:[C15H22-H]+;217.1594:[C15H22O-H]+ UHFFFAOYSA COPMDTOSSWNRBZ 474.9363842594568 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0697_93.2;106.0406_27.3;107.0859_233.1;111.0827_32.6;117.0696_86.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;131.0851_93.2;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;145.1008_36.6;147.1185_44.0;158.107_39.3;159.1169_999.0;160.1199_159.8;161.0953_32.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;200.1528_32.0;201.1633_30.0;217.1594_50.0 38 63 722 722_CNP0334640 0.8270080174071626 0.6474668826590247 InChI=1S/C15H22O2/c1-9(2)11-8-15(4)10(3)6-5-7-12(15)14(17)13(11)16/h7,10-11,13,16H,1,5-6,8H2,2-4H3 1044.0;1144.0;1056.0;1156.0;1244.0;1144.0;1044.0;1056.0;1144.0;1044.0;1244.0;1256.0;796.0;1256.0;1539.0;796.0;696.0;1392.0;1244.0;796.0;1044.0;696.0;1492.0;1244.0;1144.0;1056.0;708.0;796.0;808.0;1144.0;1303.0;1203.0;1103.0;360.0 2 43.0179:[C]([C])[O];59.0481:[C]([C])[C][O];79.055:C(=[C])([C])[C]([C])[C];81.0702:C(=[C])([C])[C]([C])[C];91.0546:[C]1[C][C]=[C][C]([C])[C]1;92.0576:[C]1[C][C]=[C][C]([C])[C]1;93.0707:[C]1[C][C]=[C][C]([C])[C]1;95.0492:C(=[C])([C])[C][C][C]=O;95.0865:[C]1[C][C]=[C][C]([C])[C]1;97.1022:[C]([C])[C]([C])[C]([C])[C];105.0697:[C]1[C][C]=[C]C([C])([C])[C]1;106.0406:C(=[C])([C])[C]([C])[C][C]=O;107.0859:[C]1[C][C]=[C][C]([C])[C]1[C];111.0827:C(=[C])([C])[C]([C])[C][C]=O;119.0852:[C]1[C][C]=C([C])[C]([C])[C]1[C];121.1013:[C]1[C][C]=[C]C([C])([C])[C]1[C];123.1178:[C]1[C][C]=[C]C([C])([C])[C]1[C];125.0952:C(=[C])([C])[C]([C][C][C])[C][O];133.1007:[C]1[C][C]=[C]C([C])([C][C])[C]1[C];135.08:[C]1[C][C]=C([C]=O)[C]([C])[C]1[C];136.1213:[C]1[C][C]=[C]C([C])([C][C])[C]1[C];137.0939:[C]1[C][C]=C([C]=O)[C]([C])[C]1[C];147.1185:C(=[C])([C])[C][C]C([C])([C][C])[C]=[C];159.1169:[C]1[C][C]=[C]C([C])([C][C][C]=[C])[C]1[C];160.1199:[C]1[C][C]=[C]C([C])([C][C][C]=[C])[C]1[C];161.0953:C(=[C])([C])[C]1[C][C]([C])C(=[C])C([C]1)=O;175.1121:[C]1[C][C]=C2C([C][C][C]C2([C])[C]1[C])=O;175.1487:[C]1[C][C]=[C]C([C])([C][C]C(=[C])[C])[C]1[C];177.1282:[C]1[C][C]=C2C([C][C][C]C2([C])[C]1[C])=O;193.1595:[C]1[C][C]=[C]C([C])([C][C]([C]=[C])[C][O])[C]1[C];199.1477:[C]1[C][C]=C2[C][C][C]([C]C2([C])[C]1[C])C(=[C])[C];200.1528:[C]1[C][C]=C2[C][C][C]([C]C2([C])[C]1[C])C(=[C])[C];201.1633:[C]1[C][C]=C2[C][C][C]([C]C2([C])[C]1[C])C(=[C])[C];217.1594:[C]1[C][C]=C2C([C][C]([C]C2([C])[C]1[C])C(=[C])[C])=O 234.161979944 CNP0331841 C15H22O2 43.0179:[C2H3O]+;59.0481:[C3H5O+H]+H+;79.055:[C6H7]+;81.0702:[C6H7+H]+H+;91.0546:[C7H9-2H]+;92.0576:[C7H9-H]+;93.0707:[C7H9]+;95.0492:[C6H6O]+H+;95.0865:[C7H9+H]+H+;97.1022:[C7H13]+;105.0697:[C8H11-2H]+;106.0406:[C7H8O-2H]+;107.0859:[C8H12-H]+;111.0827:[C7H8O+2H]+H+;119.0852:[C9H12-H]+;121.1013:[C9H14-H]+;123.1178:[C9H14]+H+;125.0952:[C8H13O]+;133.1007:[C10H15-2H]+;135.08:[C9H12O-H]+;136.1213:[C10H15]+H+;137.0939:[C9H12O]+H+;147.1185:[C11H16-H]+;159.1169:[C12H17-2H]+;160.1199:[C12H17-H]+;161.0953:[C11H12O]+H+;175.1121:[C12H15O]+;175.1487:[C13H20-H]+;177.1282:[C12H15O+H]+H+;193.1595:[C13H19O+H]+H+;199.1477:[C15H21-2H]+;200.1528:[C15H21-H]+;201.1633:[C15H21]+;217.1594:[C15H20O]+H+ UHFFFAOYSA XFRADCOKSLIXIG 474.6288417956317 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0697_93.2;106.0406_27.3;107.0859_233.1;111.0827_32.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;147.1185_44.0;159.1169_999.0;160.1199_159.8;161.0953_32.6;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 34 63 722 722_CNP0331841 0.8265766193726638 0.647466375594197 InChI=1S/C15H22O2/c1-10(2)6-14-7-13(9-17-14)12-5-4-11(3)15(16)8-12/h4,7,9-10,12,15-16H,5-6,8H2,1-3H3 796.0;1060.0;1156.0;1044.0;908.0;808.0;708.0;796.0;808.0;1903.0;1784.0;1244.0;1584.0;896.0;1684.0;348.0;1684.0;1584.0;1784.0;2151.0;448.0;1915.0;1715.0;1815.0;796.0;2282.0;696.0;2646.0;2282.0;2646.0;2546.0;808.0;2282.0;2182.0;808.0;2182.0;960.0;1903.0;2046.0;1946.0;1846.0;360.0 2 43.0179:[C]([C])[O];59.0481:[C]([C])[C][O];79.055:[C][C]=C([C])[C][C];81.0702:[C]([C]=[C][C])[C][C];91.0546:[C]1[C]=C([C])[C][C][C]1;92.0576:[C]1[C]=C([C])[C][C][C]1;93.0707:[C]1[C]=C([C])[C][C][C]1;95.0492:[C]1[C]=[C][C]([C][C]1)[O];95.0865:[C]1[C]=C([C])[C][C][C]1;97.1022:[C]([C])([C])[C][c][c][c];103.0562:[C]1[C]=C([C])[C][C][C]1[c];105.0445:[C]([C])c1[c]c([C])o[c]1;105.0697:[C]1[C]=C([C])[C][C][C]1[c];106.0406:[C]([C])[C]c1[c][c][c]o1;107.0859:[C]1[C]=C([C])[C][C][C]1[c];111.0827:[C]1[C]=C([C])[C]([C][C]1)[O];117.0696:[C]1[C]=C([C])[C][C][C]1[c][c];119.0852:[C]1[C]=C([C])[C][C][C]1[c][c];121.1013:[C]1[C]=C([C])[C][C][C]1[c][c];123.1178:[C]([C])([C])[C][c][c][c][C][C];125.0952:[C]([C])([C])[C]c1[c][c][c]o1;129.0699:[C]1[C]=C([C])[C][C][C]1c([c])[c];131.0851:[C]1[C]=C([C])[C][C][C]1c([c])[c];133.1007:[C]1[C]=C([C])[C][C][C]1c([c])[c];135.08:[C]([C])([C])[C]c1[c]c([c]o1)[C];136.1213:[C]([C])([C])[C][c][c]c([c])[C][C];137.0939:[C]([C])([C])[C]c1[c]c([c]o1)[C];145.1008:[C]([C])[C]c([c][c][C][C]([C])[C])[c];147.1185:[C]([C])([C])[C][c][c]c([c])[C]([C])[C];159.1169:[C]([C])[C]([C])c([c][c][C][C]([C])[C])[c];160.1199:[C]([C])[C]([C])c([c][c][C][C]([C])[C])[c];161.0953:[C]1[C]=C([C])[C][C][C]1c2[c][c]o[c]2;173.1335:[C]([C]=[C][C])[C]c([c][c][C][C]([C])[C])[c];174.1391:[C]([C]=[C][C])[C]c([c][c][C][C]([C])[C])[c];175.1121:[C]1[C]=C([C])[C][C][C]1c2[c]c([C])o[c]2;175.1487:[C]([C]=[C][C])[C]c([c][c][C][C]([C])[C])[c];177.1282:[C]([C])[C]([C])c1[c]c([C][C]([C])[C])o[c]1;193.1595:[C]1[C]=C([C])[C]([C][C]1[c][c][c][C][C][C])[O];199.1477:[C]1[C]=C([C])[C][C][C]1c([c][c][C][C]([C])[C])[c];200.1528:[C]1[C]=C([C])[C][C][C]1c([c][c][C][C]([C])[C])[c];201.1633:[C]1[C]=C([C])[C][C][C]1c([c][c][C][C]([C])[C])[c];217.1594:[C]1[C]=C([C])[C][C][C]1c2[c]c([C][C]([C])[C])o[c]2 234.161979944 CNP0232470 C15H22O2 43.0179:[C2H4O-H]+;59.0481:[C3H5O+H]+H+;79.055:[C6H8-H]+;81.0702:[C6H9]+;91.0546:[C7H9-2H]+;92.0576:[C7H9-H]+;93.0707:[C7H9]+;95.0492:[C6H8O-H]+;95.0865:[C7H9+H]+H+;97.1022:[C7H10+2H]+H+;103.0562:[C8H9-2H]+;105.0445:[C7H7O-2H]+;105.0697:[C8H9]+;106.0406:[C7H8O-2H]+;107.0859:[C8H9+H]+H+;111.0827:[C7H11O]+;117.0696:[C9H10-H]+;119.0852:[C9H10]+H+;121.1013:[C9H10+2H]+H+;123.1178:[C9H13+H]+H+;125.0952:[C8H11O+H]+H+;129.0699:[C10H11-2H]+;131.0851:[C10H11]+;133.1007:[C10H11+H]+H+;135.08:[C9H12O-H]+;136.1213:[C10H14+H]+H+;137.0939:[C9H12O]+H+;145.1008:[C11H15-2H]+;147.1185:[C11H16-H]+;159.1169:[C12H17-2H]+;160.1199:[C12H17-H]+;161.0953:[C11H11O+H]+H+;173.1335:[C13H18-H]+;174.1391:[C13H18]+;175.1121:[C12H13O+H]+H+;175.1487:[C13H18]+H+;177.1282:[C12H17O]+;193.1595:[C13H18O+2H]+H+;199.1477:[C15H21-2H]+;200.1528:[C15H21-H]+;201.1633:[C15H21]+;217.1594:[C15H20O]+H+ UHFFFAOYSA SNMIMWYZCXBQQW 474.6284700892196 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;103.0562_34.6;105.0445_28.6;105.0697_93.2;106.0406_27.3;107.0859_233.1;111.0827_32.6;117.0696_86.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;129.0699_133.2;131.0851_93.2;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;145.1008_36.6;147.1185_44.0;159.1169_999.0;160.1199_159.8;161.0953_32.6;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 42 63 722 722_CNP0232470 0.8345603257929608 0.6466581631941766 InChI=1S/C15H22O2/c1-10(2)13(7-6-12(4)16)9-14-11(3)5-8-15(14)17/h9-10H,5-8H2,1-4H3 348.0;448.0;1091.0;796.0;1455.0;1355.0;1355.0;348.0;796.0;696.0;1244.0;1508.0;1044.0;960.0;1244.0;1044.0;1091.0;696.0;1244.0;696.0;1044.0;896.0;1291.0;1091.0;1291.0;1191.0;796.0;1291.0;1191.0;796.0;1091.0;348.0;448.0;1686.0;1586.0;843.0 2 43.0179:[C]([C])=O;59.0481:C([C])([C])=O;79.055:[C]1[C]C([C])=[C][C]1;81.0702:[C]([C])([C])C([C])=[C];91.0546:[C]1[C]C([C])=C([C])[C]1;92.0576:[C]1[C]C([C])=C([C])[C]1;93.0707:[C]1[C]C([C])=C([C])[C]1;95.0492:[C]1[C]C([C])=[C]C1=O;95.0865:[C]([C])C(=[C])[C]([C])[C];97.1022:[C]([C])C(=[C])[C]([C])[C];105.0697:[C]([C])([C])[C]=[C][C]=[C][C];106.0406:[C]([C])([C])[C]=[C][C][C]=O;107.0859:[C]([C])([C])[C]=[C][C]=[C][C];111.0827:[C]([C]C([C])=O)[C][C][C];119.0852:[C]([C])([C])C([C])=[C][C]=[C][C];121.1013:[C]([C])([C])C([C])=[C][C]=[C][C];123.1178:[C]([C][C][C])C(=[C])[C]([C])[C];125.0952:[C]([C]C([C])=O)C(=[C])[C][C];133.1007:[C]([C])([C])C([C])=[C][C]=C([C])[C];135.08:[C]1[C]C([C])=C([C]=[C][C])C1=O;136.1213:[C]([C])([C])C([C])=[C][C]=C([C])[C];137.0939:[C]1[C]C([C])=C([C]=[C][C])C1=O;145.1008:[C]1[C]C([C])=C([C]=[C][C]([C])[C])[C]1;147.1185:[C]1[C]C([C])=C([C]=[C][C]([C])[C])[C]1;159.1169:[C]1[C]C([C])=C([C]=C([C])[C]([C])[C])[C]1;160.1199:[C]1[C]C([C])=C([C]=C([C])[C]([C])[C])[C]1;161.0953:[C]1[C]C([C])=C([C]=C([C])[C][C])C1=O;173.1335:[C]([C])C(=[C]C1=C([C])[C][C][C]1)[C]([C])[C];174.1391:[C]([C])C(=[C]C1=C([C])[C][C][C]1)[C]([C])[C];175.1121:[C]([C])C(=[C]C1=C([C])[C][C]C1=O)[C][C];175.1487:[C]([C])C(=[C]C1=C([C])[C][C][C]1)[C]([C])[C];177.1282:[C]1[C]C([C])=C([C]=C([C])[C]([C])[C])C1=O;193.1595:[C]([C])C(=[C]C1=C([C])[C][C]C1=O)[C]([C])[C];200.1528:[C]([C][C][C])C(=[C]C1=C([C])[C][C][C]1)[C]([C])[C];201.1633:[C]([C][C][C])C(=[C]C1=C([C])[C][C][C]1)[C]([C])[C];217.1594:[C]([C][C][C])C(=[C]C1=C([C])[C][C]C1=O)[C]([C])[C] 234.161979944 CNP0158073 C15H22O2 43.0179:[C2H3O]+;59.0481:[C3H5O+H]+H+;79.055:[C6H7]+;81.0702:[C6H10-H]+;91.0546:[C7H8-H]+;92.0576:[C7H8]+;93.0707:[C7H8]+H+;95.0492:[C6H7O]+;95.0865:[C7H12-H]+;97.1022:[C7H12]+H+;105.0697:[C8H11-2H]+;106.0406:[C7H8O-2H]+;107.0859:[C8H11]+;111.0827:[C7H11O]+;119.0852:[C9H13-2H]+;121.1013:[C9H13]+;123.1178:[C9H15]+;125.0952:[C8H12O]+H+;133.1007:[C10H15-2H]+;135.08:[C9H10O]+H+;136.1213:[C10H15]+H+;137.0939:[C9H10O+2H]+H+;145.1008:[C11H15-2H]+;147.1185:[C11H15]+;159.1169:[C12H17-2H]+;160.1199:[C12H17-H]+;161.0953:[C11H14O-H]+;173.1335:[C13H19-2H]+;174.1391:[C13H19-H]+;175.1121:[C12H16O-H]+;175.1487:[C13H19]+;177.1282:[C12H17O]+;193.1595:[C13H19O+H]+H+;200.1528:[C15H22-2H]+;201.1633:[C15H22-H]+;217.1594:[C15H22O-H]+ UHFFFAOYSA OHMUFLMVZOSQEE 474.0360059406732 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0697_93.2;106.0406_27.3;107.0859_233.1;111.0827_32.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;145.1008_36.6;147.1185_44.0;159.1169_999.0;160.1199_159.8;161.0953_32.6;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;200.1528_32.0;201.1633_30.0;217.1594_50.0 36 63 722 722_CNP0158073 0.8260075557612254 0.6465651426690098 InChI=1S/C15H22O2/c1-9(2)11-8-15(4)10(3)6-5-7-12(15)14(17)13(11)16/h5,7,10-13,16H,1,6,8H2,2-4H3 1044.0;1144.0;1056.0;1156.0;1244.0;1144.0;1044.0;1056.0;1044.0;1144.0;1244.0;1256.0;796.0;1256.0;1539.0;796.0;696.0;1392.0;1244.0;796.0;1044.0;696.0;1856.0;1244.0;1144.0;1156.0;708.0;796.0;808.0;1044.0;1303.0;1203.0;1103.0;360.0 2 43.0179:[C]([C])[O];59.0481:[C]([C])[C][O];79.055:C(=[C])([C])[C]([C])[C];81.0702:C(=[C])([C])[C]([C])[C];91.0546:[C]1[C]=[C][C][C]([C])[C]1;92.0576:[C]1[C]=[C][C][C]([C])[C]1;93.0707:[C]1[C]=[C][C][C]([C])[C]1;95.0492:C(=[C])([C])[C][C][C]=O;95.0865:[C]([C]=[C])[C]([C])[C][C];97.1022:[C]([C]=[C])[C]([C])[C][C];105.0697:[C]1[C]=[C][C]C([C])([C])[C]1;106.0406:C(=[C])([C])[C]([C])[C][C]=O;107.0859:[C]1[C]=[C][C][C]([C])[C]1[C];111.0827:C(=[C])([C])[C]([C])[C][C]=O;119.0852:[C]1[C]=[C][C]([C])[C]([C])[C]1[C];121.1013:[C]1[C]=[C][C]C([C])([C])[C]1[C];123.1178:[C]1[C]=[C][C]C([C])([C])[C]1[C];125.0952:C(=[C])([C])[C]([C][C][C])[C][O];133.1007:[C]1[C]=[C][C]C([C])([C][C])[C]1[C];135.08:[C]1[C]=[C][C]([C]=O)[C]([C])[C]1[C];136.1213:[C]1[C]=[C][C]C([C])([C][C])[C]1[C];137.0939:[C]1[C]=[C][C]([C]=O)[C]([C])[C]1[C];147.1185:C(=[C])([C])[C][C]C([C])([C][C])[C][C];159.1169:[C]1[C]=[C][C]C([C])([C][C][C]=[C])[C]1[C];160.1199:[C]1[C]=[C][C]C([C])([C][C][C]=[C])[C]1[C];161.0953:[C]1[C]=[C][C](C([C])=O)C([C])([C])[C]1[C];175.1121:[C]1[C]=[C][C]2C([C][C][C]C2([C])[C]1[C])=O;175.1487:[C]1[C]=[C][C]C([C])([C][C]C(=[C])[C])[C]1[C];177.1282:[C]1[C]=[C][C]2C([C][C][C]C2([C])[C]1[C])=O;193.1595:[C]([C]=[C])[C]([C])[C]([C])[C][C](C(=[C])[C])[C][O];199.1477:[C]1[C]=[C][C]2[C][C][C]([C]C2([C])[C]1[C])C(=[C])[C];200.1528:[C]1[C]=[C][C]2[C][C][C]([C]C2([C])[C]1[C])C(=[C])[C];201.1633:[C]1[C]=[C][C]2[C][C][C]([C]C2([C])[C]1[C])C(=[C])[C];217.1594:[C]1[C]=[C][C]2C([C][C]([C]C2([C])[C]1[C])C(=[C])[C])=O 234.161979944 CNP0114263 C15H22O2 43.0179:[C2H3O]+;59.0481:[C3H5O+H]+H+;79.055:[C6H7]+;81.0702:[C6H7+H]+H+;91.0546:[C7H9-2H]+;92.0576:[C7H9-H]+;93.0707:[C7H9]+;95.0492:[C6H6O]+H+;95.0865:[C7H11]+;97.1022:[C7H11+H]+H+;105.0697:[C8H11-2H]+;106.0406:[C7H8O-2H]+;107.0859:[C8H12-H]+;111.0827:[C7H8O+2H]+H+;119.0852:[C9H12-H]+;121.1013:[C9H14-H]+;123.1178:[C9H14]+H+;125.0952:[C8H13O]+;133.1007:[C10H15-2H]+;135.08:[C9H12O-H]+;136.1213:[C10H15]+H+;137.0939:[C9H12O]+H+;147.1185:[C11H17-2H]+;159.1169:[C12H17-2H]+;160.1199:[C12H17-H]+;161.0953:[C11H14O-H]+;175.1121:[C12H15O]+;175.1487:[C13H20-H]+;177.1282:[C12H15O+H]+H+;193.1595:[C13H21O]+;199.1477:[C15H21-2H]+;200.1528:[C15H21-H]+;201.1633:[C15H21]+;217.1594:[C15H20O]+H+ UHFFFAOYSA UALVHXGADCCBEW 473.9678167787167 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0697_93.2;106.0406_27.3;107.0859_233.1;111.0827_32.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;147.1185_44.0;159.1169_999.0;160.1199_159.8;161.0953_32.6;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 34 63 722 722_CNP0114263 0.8261888841165126 0.6464281528684087 InChI=1S/C15H22O2/c1-10(2)6-5-7-11(3)13-9-14(16)12(4)8-15(13)17/h6,8,14,16H,5,7,9H2,1-4H3 796.0;1060.0;1244.0;1044.0;1508.0;1160.0;1044.0;960.0;1060.0;1072.0;1244.0;972.0;1044.0;1044.0;1244.0;796.0;696.0;1144.0;1539.0;808.0;696.0;1044.0;1256.0;1056.0;1903.0;1803.0;708.0;1520.0;1420.0;972.0;1320.0;960.0;960.0;1303.0;1203.0;1103.0;360.0 2 43.0179:[C]([C])[O];59.0481:[C]([C])[C][O];79.055:[C]([C])C([C])=[C][C];81.0702:[C]([C])C([C])=[C][C];92.0576:[C][C][C]C([C])=[C][C];93.0707:[C]([C][C][C][C])=[C][C];95.0492:[C]([C])C([C])=[C][C]=O;95.0865:[C]([C][C][C][C])=[C][C];97.1022:[C]([C][C][C][C])=[C][C];105.0445:C1([C])=[C]C([C][C][C]1)=O;105.0697:[C]([C][C]C([C])=[C])=[C][C];106.0406:C1([C])=[C]C([C][C][C]1)=O;107.0859:[C]([C][C]C([C])=[C])=[C][C];111.0827:[C]([C])C([C])=[C][C][C][O];119.0852:[C]([C][C]C([C])=[C][C])=[C][C];121.1013:[C]([C][C]C([C])=[C])=C([C])[C];123.1178:[C]([C][C]C([C])=[C])=C([C])[C];125.0952:[C]([C])=[C][C][C](C([C])=[C])[O];133.1007:[C]([C][C]C([C])=[C][C])=C([C])[C];135.08:[C]([C])=C1[C][C]C([C])=[C]C1=O;136.1213:[C]([C][C]C([C])=[C][C])=C([C])[C];137.0939:C([C])([C])=[C][C][C](C([C])=[C])[O];145.1008:[C]([C][C]C([C])=[C][C][C])=C([C])[C];147.1185:[C]([C][C]C([C])=[C][C][C])=C([C])[C];159.1169:[C]([C][C]C([C])=C([C])[C][C])=C([C])[C];160.1199:[C]([C][C]C([C])=C([C])[C][C])=C([C])[C];161.0953:[C]([C])C([C])=C1[C][C]C([C])=[C]C1=O;173.1335:[C]([C][C]C([C])=[C][C][C][C][C])=C([C])[C];174.1391:[C]([C][C]C([C])=[C][C][C][C][C])=C([C])[C];175.1121:[C][C][C]C([C])=C1[C][C]C([C])=[C]C1=O;175.1487:[C]([C][C]C([C])=[C][C][C][C][C])=C([C])[C];177.1282:[C]([C][C]C([C])=C([C])C([C])=O)=C([C])[C];193.1595:[C]([C][C]C([C])=[C][C][C]([C][C])[O])=C([C])[C];199.1477:[C]([C][C]C([C])=C1[C][C]C([C])=[C][C]1)=C([C])[C];200.1528:[C]([C][C]C([C])=C1[C][C]C([C])=[C][C]1)=C([C])[C];201.1633:[C]([C][C]C([C])=C1[C][C]C([C])=[C][C]1)=C([C])[C];217.1594:[C]([C][C]C([C])=C1[C][C]C([C])=[C]C1=O)=C([C])[C] 234.161979944 CNP0127031 C15H22O2 43.0179:[C2H4O-H]+;59.0481:[C3H5O+H]+H+;79.055:[C6H9-2H]+;81.0702:[C6H9]+;92.0576:[C7H10-2H]+;93.0707:[C7H11-2H]+;95.0492:[C6H7O]+;95.0865:[C7H11]+;97.1022:[C7H11+H]+H+;105.0445:[C7H6O-H]+;105.0697:[C8H11-2H]+;106.0406:[C7H6O]+;107.0859:[C8H11]+;111.0827:[C7H11O]+;119.0852:[C9H13-2H]+;121.1013:[C9H14-H]+;123.1178:[C9H14]+H+;125.0952:[C8H11O+H]+H+;133.1007:[C10H14-H]+;135.08:[C9H9O+H]+H+;136.1213:[C10H16]+;137.0939:[C9H13O]+;145.1008:[C11H15-2H]+;147.1185:[C11H15]+;159.1169:[C12H17-2H]+;160.1199:[C12H17-H]+;161.0953:[C11H13O]+;173.1335:[C13H19-2H]+;174.1391:[C13H19-H]+;175.1121:[C12H14O]+H+;175.1487:[C13H19]+;177.1282:[C12H17O]+;193.1595:[C13H21O]+;199.1477:[C15H21-2H]+;200.1528:[C15H21-H]+;201.1633:[C15H21]+;217.1594:[C15H20O]+H+ UHFFFAOYSA XYLPDPPGAMCDQW 473.86739571914046 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0445_28.6;105.0697_93.2;106.0406_27.3;107.0859_233.1;111.0827_32.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;145.1008_36.6;147.1185_44.0;159.1169_999.0;160.1199_159.8;161.0953_32.6;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 37 63 722 722_CNP0127031 0.8260771529228087 0.6463602268902265 InChI=1S/C15H22O2/c1-11(12-4-5-15(2,3)7-12)6-13-9-17-10-14(13)8-16/h4,9-11,16H,5-8H2,1-3H3 1224.0;796.0;696.0;2151.0;2051.0;1244.0;808.0;348.0;448.0;896.0;2120.0;796.0;796.0;1703.0;796.0;348.0;1934.0;1672.0;1244.0;448.0;2151.0;1903.0;1703.0;1772.0;1672.0;1572.0;1044.0;1903.0;1684.0;1584.0;1056.0;1584.0;1256.0;1224.0;2046.0;1946.0;1846.0;360.0 2 43.0179:o([c])[c];79.055:[C]1[C]=[C][C][C]1[C];81.0702:[C]1[C]=[C][C][C]1[C];91.0546:[C]([C])([C][c][c])[C]=[C];92.0576:[C]([C])([C][c][c])[C]=[C];93.0707:[C][C]=C([C])[C]([C])[C];95.0492:c1([C])[c]o[c]c1[C];95.0865:[C]1[C]=[C][C]C1([C])[C];97.1022:[C]1[C]=[C][C]C1([C])[C];105.0445:[C]([C])[C]c1[c]o[c][c]1;105.0697:[C][C]=C([C])[C]([C])[C][c];106.0406:[C]([C])[C]c1[c]o[c][c]1;107.0859:[C]1[C]=C([C]C1([C])[C])[C];111.0827:[C]([C])[C][c]c([C][O])[c];121.1013:[C]1[C]=C([C]C1([C])[C])[C][C];123.1178:[C]1[C]=C([C]C1([C])[C])[C][C];125.0952:[C]([C])[C]c([c])c([C][O])[c];133.1007:[C]1[C]=C([C]C1([C])[C])[C][C][c];135.08:[C]([C])([C]c1[c]o[c][c]1)[C]=[C];136.1213:[C]1[C]=C([C]C1([C])[C])[C]([C])[C];137.0939:[C]([C])([C][c]c([C][O])[c])[C]=[C];145.1008:[C]1[C]=C([C]C1([C])[C])[C][C][c][c];147.1185:[C]1[C]=C([C]C1([C])[C])[C][C][c][c];158.107:[C]1[C]=C([C]C1([C])[C])[C]([C])[C][c][c];159.1169:[C]1[C]=C([C]C1([C])[C])[C]([C])[C][c][c];160.1199:[C]1[C]=C([C]C1([C])[C])[C]([C])[C][c][c];161.0953:[C][C]=C([C])[C]([C])[C]c1[c]o[c][c]1;171.1167:[C]1[C]=C([C]C1([C])[C])[C]([C])[C][c][c][c];173.1335:[C]1[C]=C([C]C1([C])[C])[C]([C])[C][c][c][C];174.1391:[C]1[C]=C([C]C1([C])[C])[C]([C])[C][c][c][C];175.1121:[C][C]=C([C])[C]([C])[C]c1[c]o[c]c1[C];175.1487:[C]1[C]=C([C]C1([C])[C])[C]([C])[C][c][c][C];177.1282:[C][C]=C([C])[C]([C])[C]c1[c]o[c]c1[C];193.1595:[C]1[C]=C([C]C1([C])[C])[C]([C])[C][c][c][C][O];199.1477:[C]1[C]=C([C]C1([C])[C])[C]([C])[C]c([c])c([C])[c];200.1528:[C]1[C]=C([C]C1([C])[C])[C]([C])[C]c([c])c([C])[c];201.1633:[C]1[C]=C([C]C1([C])[C])[C]([C])[C]c([c])c([C])[c];217.1594:[C]1[C]=C([C]C1([C])[C])[C]([C])[C]c2[c]o[c]c2[C] 234.161979944 CNP0282214 C15H22O2 43.0179:[C2H2O]+H+;79.055:[C6H8-H]+;81.0702:[C6H8]+H+;91.0546:[C7H8-H]+;92.0576:[C7H8]+;93.0707:[C7H11-2H]+;95.0492:[C6H5O+H]+H+;95.0865:[C7H11]+;97.1022:[C7H11+H]+H+;105.0445:[C7H7O-2H]+;105.0697:[C8H11-2H]+;106.0406:[C7H7O-H]+;107.0859:[C8H12-H]+;111.0827:[C7H10O]+H+;121.1013:[C9H14-H]+;123.1178:[C9H15]+;125.0952:[C8H11O+H]+H+;133.1007:[C10H14-H]+;135.08:[C9H8O+2H]+H+;136.1213:[C10H17-H]+;137.0939:[C9H11O+H]+H+;145.1008:[C11H15-2H]+;147.1185:[C11H15]+;158.107:[C12H16-2H]+;159.1169:[C12H16-H]+;160.1199:[C12H16]+;161.0953:[C11H13O]+;171.1167:[C13H17-2H]+;173.1335:[C13H18-H]+;174.1391:[C13H18]+;175.1121:[C12H14O]+H+;175.1487:[C13H18]+H+;177.1282:[C12H14O+2H]+H+;193.1595:[C13H20O]+H+;199.1477:[C15H21-2H]+;200.1528:[C15H21-H]+;201.1633:[C15H21]+;217.1594:[C15H20O]+H+ UHFFFAOYSA HKHFXLOHBNXUKB 473.8176022405613 43.0179_37.3;79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0445_28.6;105.0697_93.2;106.0406_27.3;107.0859_233.1;111.0827_32.6;121.1013_46.0;123.1178_86.6;125.0952_73.3;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;145.1008_36.6;147.1185_44.0;158.107_39.3;159.1169_999.0;160.1199_159.8;161.0953_32.6;171.1167_42.0;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 38 63 722 722_CNP0282214 0.8351582735827486 0.6450058912797281 InChI=1S/C15H22O2/c1-14(2)7-4-8-15(14,3)12-9-11(10-16)5-6-13(12)17/h5-6,9,16-17H,4,7-8,10H2,1-3H3 1224.0;2120.0;1244.0;2120.0;2020.0;896.0;796.0;696.0;708.0;708.0;1672.0;1920.0;1772.0;1572.0;1224.0;2020.0;1684.0;1244.0;1224.0;1572.0;1772.0;1572.0;1772.0;1672.0;1572.0;1044.0;1784.0;1584.0;1572.0;1044.0;1572.0;1244.0;1224.0;720.0;820.0;920.0;360.0 2 43.0179:[c]([c])[O];79.055:[C]([C])([C])[C]([C])[c];81.0702:C([C])([C])([C])[C][C];92.0576:[c]([c])[C]([C])[C]([C])[C];93.0707:[c]([c])[C]([C])[C]([C])[C];95.0492:[c]1[c][c][c][c]c1[O];95.0865:[C]1[C][C][C]([C])[C]1[C];97.1022:[C]1[C][C][C]([C])[C]1[C];105.0445:[c]1[c]c([c][c]c1[O])[C];106.0406:[c]1[c]c([c][c]c1[O])[C];107.0859:[C]1[C][C]C([C])([c])[C]1[C];111.0827:[c]([c][C]([C])[C]([C])[C])[O];119.0852:[C]1[C][C]C([C])([c][c])[C]1[C];121.1013:[C]1[C][C]C([C])([c][c])[C]1[C];123.1178:[C]1[C][C]C([C])([c])C1([C])[C];125.0952:c([c])([c][C]([C])[C]([C])[C])[O];133.1007:[C]1[C][C]C([C])([c][c])C1([C])[C];135.08:[c]1[c][c][c]c(c1[O])[C]([C])[C];136.1213:[C]1[C][C]C([C])([c][c])C1([C])[C];137.0939:[C]1[C][C]C([C])([c][c][O])[C]1[C];145.1008:[C]1[C][C]C([C])([c][c][c])C1([C])[C];147.1185:[C]1[C][C]C([C])([c][c][c])C1([C])[C];158.107:[C]1[C][C]C([C])([c][c][c][c])C1([C])[C];159.1169:[C]1[C][C]C([C])([c][c][c][c])C1([C])[C];160.1199:[C]1[C][C]C([C])([c][c][c][c])C1([C])[C];161.0953:[c]1[c][c][c]c(c1[O])[C]([C])[C]([C])[C];171.1167:[c]([c])[c]c([c])C1([C])[C][C][C]C1([C])[C];173.1335:[c]([c])[c]c([c])C1([C])[C][C][C]C1([C])[C];174.1391:[c][c][c][c][c]C1([C])[C][C][C]C1([C])[C];175.1121:[c]1[c][c][c]c(c1[O])[C]([C])C([C])([C])[C];175.1487:[c][c][c][c][c]C1([C])[C][C][C]C1([C])[C];177.1282:[c]1[c][c][c]c(c1[O])[C]([C])C([C])([C])[C];193.1595:[C]1[C][C]C([C])([c][c]c([c])[C][O])C1([C])[C];199.1477:[c]1[c]c([c]c([c]1)C2([C])[C][C][C]C2([C])[C])[C];200.1528:[c]1[c]c([c]c([c]1)C2([C])[C][C][C]C2([C])[C])[C];201.1633:[c]1[c]c([c]c([c]1)C2([C])[C][C][C]C2([C])[C])[C];217.1594:[c]1[c]c([c]c(c1[O])C2([C])[C][C][C]C2([C])[C])[C] 234.161979944 CNP0268346 C15H22O2 43.0179:[C2H2O]+H+;79.055:[C6H9-2H]+;81.0702:[C6H11-2H]+;92.0576:[C7H10-2H]+;93.0707:[C7H10-H]+;95.0492:[C6H4O+2H]+H+;95.0865:[C7H12-H]+;97.1022:[C7H12]+H+;105.0445:[C7H5O]+;106.0406:[C7H5O]+H+;107.0859:[C8H12-H]+;111.0827:[C7H10O]+H+;119.0852:[C9H13-2H]+;121.1013:[C9H13]+;123.1178:[C9H15]+;125.0952:[C8H11O+H]+H+;133.1007:[C10H14-H]+;135.08:[C9H8O+2H]+H+;136.1213:[C10H16]+;137.0939:[C9H13O]+;145.1008:[C11H15-2H]+;147.1185:[C11H15]+;158.107:[C12H16-2H]+;159.1169:[C12H16-H]+;160.1199:[C12H16]+;161.0953:[C11H13O]+;171.1167:[C13H17-2H]+;173.1335:[C13H17]+;174.1391:[C13H18]+;175.1121:[C12H14O]+H+;175.1487:[C13H18]+H+;177.1282:[C12H14O+2H]+H+;193.1595:[C13H20O]+H+;199.1477:[C15H18]+H+;200.1528:[C15H18+H]+H+;201.1633:[C15H18+2H]+H+;217.1594:[C15H20O]+H+ UHFFFAOYSA RWMTZMQSBMDBRO 472.824799736789 43.0179_37.3;79.055_58.6;81.0702_35.3;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0445_28.6;106.0406_27.3;107.0859_233.1;111.0827_32.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;145.1008_36.6;147.1185_44.0;158.107_39.3;159.1169_999.0;160.1199_159.8;161.0953_32.6;171.1167_42.0;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 37 63 722 722_CNP0268346 0.8376550422820741 0.6439361991790965 InChI=1S/C15H22O2/c1-12(2)7-8-15(16)13(3)5-4-6-14-9-10-17-11-14/h5,7,9-11,15-16H,4,6,8H2,1-3H3 796.0;1060.0;808.0;708.0;1772.0;1672.0;1572.0;348.0;1672.0;1803.0;1072.0;796.0;2034.0;908.0;708.0;808.0;696.0;908.0;348.0;708.0;448.0;908.0;1784.0;1684.0;708.0;1684.0;1584.0;972.0;1584.0;1172.0;1224.0;2046.0;1946.0;1846.0;360.0 2 43.0179:[C]([C])[O];59.0481:[C]([C])[C][O];79.055:[C]([C]=C([C])[C])[C];81.0702:[C]([C]=C([C])[C])[C];91.0546:[C]([C][C][c][c])=[C][C];92.0576:[C]([C][C][c][c])=[C][C];93.0707:[C]([C][C][c][c])=[C][C];95.0492:[C]([C])c1[c][c]o[c]1;95.0865:[C]([C][C][c][c])=[C][C];105.0697:[C]([C][C]c([c])[c])=[C][C];107.0859:[C]([C]=C([C])[C])[C][C][C];111.0827:[C]([C][C])=C([C])[C]([C])[O];117.0696:[C]([C][C]c([c][c])[c])=[C][C];119.0852:[C]([C]=C([C])[C])[C]C([C])=[C];121.1013:[C]([C]=C([C])[C])[C]C([C])=[C];123.1178:[C]([C]=C([C])[C])[C]C([C])=[C];125.0952:[C]([C]=[C][C])[C](C([C])=[C])[O];133.1007:[C]([C])=C([C])[C][C][C]=C([C])[C];135.08:[C]([C][C]c1[c][c]o[c]1)=[C][C];136.1213:[C]([C])=C([C])[C][C][C]=C([C])[C];137.0939:[C]([C][C]c1[c][c]o[c]1)=[C][C];147.1185:[C]([C][C])=C([C])[C][C][C]=C([C])[C];159.1169:[C]([C][C][c])=C([C])[C][C][C]=C([C])[C];160.1199:[C]([C][C][c])=C([C])[C][C][C]=C([C])[C];161.0953:[C]([C][C]c1[c][c]o[c]1)=C([C])[C][C];173.1335:[C]([C][C][c][c])=C([C])[C][C][C]=C([C])[C];174.1391:[C]([C][C][c][c])=C([C])[C][C][C]=C([C])[C];175.1121:[C]([C][C]c1[c][c]o[c]1)=C([C])[C][C][C];175.1487:[C]([C][C][c][c])=C([C])[C][C][C]=C([C])[C];177.1282:[C]([C][C]c1[c][c]o[c]1)=C([C])[C][C][C];193.1595:[C]([C][C][c][c])=C([C])[C]([C][C]=C([C])[C])[O];199.1477:[C]([C][C]c([c][c])[c])=C([C])[C][C][C]=C([C])[C];200.1528:[C]([C][C]c([c][c])[c])=C([C])[C][C][C]=C([C])[C];201.1633:[C]([C][C]c([c][c])[c])=C([C])[C][C][C]=C([C])[C];217.1594:[C]([C][C]c1[c][c]o[c]1)=C([C])[C][C][C]=C([C])[C] 234.161979944 CNP0245145 C15H22O2 43.0179:[C2H4O-H]+;59.0481:[C3H5O+H]+H+;79.055:[C6H8-H]+;81.0702:[C6H8]+H+;91.0546:[C7H9-2H]+;92.0576:[C7H9-H]+;93.0707:[C7H9]+;95.0492:[C6H7O]+;95.0865:[C7H9+H]+H+;105.0697:[C8H10-H]+;107.0859:[C8H12-H]+;111.0827:[C7H12O-H]+;117.0696:[C9H11-2H]+;119.0852:[C9H13-2H]+;121.1013:[C9H13]+;123.1178:[C9H13+H]+H+;125.0952:[C8H12O]+H+;133.1007:[C10H15-2H]+;135.08:[C9H11O]+;136.1213:[C10H15]+H+;137.0939:[C9H11O+H]+H+;147.1185:[C11H17-2H]+;159.1169:[C12H17-2H]+;160.1199:[C12H17-H]+;161.0953:[C11H13O]+;173.1335:[C13H18-H]+;174.1391:[C13H18]+;175.1121:[C12H14O]+H+;175.1487:[C13H18]+H+;177.1282:[C12H14O+2H]+H+;193.1595:[C13H20O]+H+;199.1477:[C15H21-2H]+;200.1528:[C15H21-H]+;201.1633:[C15H21]+;217.1594:[C15H20O]+H+ UHFFFAOYSA YDZSKSNVPYIKRS 472.0406565838364 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;105.0697_93.2;107.0859_233.1;111.0827_32.6;117.0696_86.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;147.1185_44.0;159.1169_999.0;160.1199_159.8;161.0953_32.6;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 35 63 722 722_CNP0245145 0.8350920389592149 0.6434832597196498 InChI=1S/C15H22O2/c1-9(2)11-5-6-15(4)12(8-11)10(3)7-13(16)14(15)17/h7,11-12,14,17H,1,5-6,8H2,2-4H3 1060.0;1756.0;1244.0;796.0;1592.0;1244.0;1392.0;796.0;696.0;1408.0;1492.0;1244.0;1044.0;1044.0;1044.0;1244.0;1056.0;696.0;1256.0;1156.0;1244.0;1144.0;1156.0;1520.0;1420.0;708.0;796.0;808.0;960.0;1203.0;1103.0;1103.0;360.0 2 43.0179:[C]([C])=O;59.0481:[C]([C])[C][O];79.055:[C][C][C]([C])[C]=[C];81.0702:C(=[C])([C])[C]([C])[C];92.0576:C([C])(=[C])[C][C]([C])[C];93.0707:[C]1[C][C][C][C][C]1[C];95.0492:C([C])(=[C][C]=O)[C][C];95.0865:[C][C][C]([C])C(=[C])[C];97.1022:[C][C][C]([C])C(=[C])[C];107.0859:C(=[C])([C])[C][C][C][C][C];111.0827:[C]([C])C([C])([C][C])[C][O];119.0852:[C]1[C][C]([C][C][C]1[C])[C]=[C];121.1013:[C]1[C][C]([C][C][C]1[C])[C]=[C];123.1178:[C]([C][C]([C])C(=[C])[C])[C][C];125.0952:[C]1[C][C][C][C]C1([C])[C][O];133.1007:[C]1[C][C][C][C](C([C])=[C])[C]1[C];135.08:C1([C])=[C]C([C]C([C])([C])[C]1)=O;136.1213:[C]1[C][C]([C][C][C]1[C])C(=[C])[C];137.0939:C1([C])=[C]C([C]C([C])([C])[C]1)=O;147.1185:[C]1[C][C]([C][C]C1([C])[C])C(=[C])[C];159.1169:[C]1[C][C]([C][C](C([C])=[C])[C]1[C])[C]=[C];160.1199:[C]1[C][C]([C][C](C([C])=[C])[C]1[C])[C]=[C];161.0953:[C]([C])C1([C])[C]([C])C([C])=[C]C([C]1)=O;173.1335:[C]1[C][C]([C][C]([C][C])C1([C])[C])C(=[C])[C];174.1391:[C]1[C][C]([C][C]([C][C])C1([C])[C])C(=[C])[C];175.1121:[C]1[C][C][C][C]2C([C])=[C]C([C]C12[C])=O;175.1487:[C]1[C][C]([C][C](C([C])=[C])[C]1[C])C(=[C])[C];177.1282:[C]1[C][C][C][C]2C([C])=[C]C([C]C12[C])=O;193.1595:[C]1[C][C]([C][C]([C][C])C1([C])[C][O])C(=[C])[C];199.1477:[C]1[C][C]([C][C]2C([C])=[C][C][C]C12[C])C(=[C])[C];200.1528:[C]1[C][C]([C][C]2C([C])=[C][C][C]C12[C])C(=[C])[C];201.1633:[C]1[C][C]([C][C]2C([C])=[C][C][C]C12[C])C(=[C])[C];217.1594:[C]1[C][C]([C][C]2C([C])=[C]C([C]C12[C])=O)C(=[C])[C] 234.161979944 CNP0118687 C15H22O2 43.0179:[C2HO+H]+H+;59.0481:[C3H5O+H]+H+;79.055:[C6H9-2H]+;81.0702:[C6H10-H]+;92.0576:[C7H10-2H]+;93.0707:[C7H11-2H]+;95.0492:[C6H7O]+;95.0865:[C7H12-H]+;97.1022:[C7H12]+H+;107.0859:[C8H12-H]+;111.0827:[C7H12O-H]+;119.0852:[C9H13-2H]+;121.1013:[C9H13]+;123.1178:[C9H15]+;125.0952:[C8H13O]+;133.1007:[C10H15-2H]+;135.08:[C9H10O]+H+;136.1213:[C10H16]+;137.0939:[C9H10O+2H]+H+;147.1185:[C11H16-H]+;159.1169:[C12H17-2H]+;160.1199:[C12H17-H]+;161.0953:[C11H14O-H]+;173.1335:[C13H19-2H]+;174.1391:[C13H19-H]+;175.1121:[C12H15O]+;175.1487:[C13H20-H]+;177.1282:[C12H15O+H]+H+;193.1595:[C13H21O]+;199.1477:[C15H20-H]+;200.1528:[C15H20]+;201.1633:[C15H20]+H+;217.1594:[C15H20O]+H+ UHFFFAOYSA JXSRBWGQUICCKU 471.7086270441048 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;107.0859_233.1;111.0827_32.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;147.1185_44.0;159.1169_999.0;160.1199_159.8;161.0953_32.6;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 33 63 722 722_CNP0118687 0.8246354113551908 0.6415279776337127 InChI=1S/C15H22O2/c1-11(2)6-5-9-15(4,17)13-8-7-12(3)14(16)10-13/h6-8,10,16-17H,5,9H2,1-4H3 796.0;696.0;1572.0;1772.0;808.0;908.0;896.0;448.0;908.0;796.0;1784.0;1584.0;1684.0;1572.0;1684.0;808.0;1684.0;1572.0;1784.0;1584.0;1784.0;1684.0;1584.0;708.0;1684.0;1584.0;972.0;1584.0;1172.0;1224.0;720.0;820.0;920.0;360.0 2 43.0179:[C]([C])[O];59.0481:[C]([C])([C])[O];79.055:[c]([c][c][C])[c][c];81.0702:[c]([c][c][C])[c][c];91.0546:[c]1[c]c([C])[c][c][c]1;92.0576:[c]1[c]c([C])[c][c][c]1;95.0492:[c]1[c][c]c([c][c]1)[O];106.0406:[c]1[c]c([C])c([c][c]1)[O];107.0859:[C]([C][C][C][C])=C([C])[C];111.0827:[C]([C][C][C]([C])[O])=[C][C];119.0852:[C]([C][C][C]([C])[c])=C([C])[C];121.1013:[C]([C][C][C]([C])[c])=C([C])[C];123.1178:[C]([C][C][C]([C])[c])=C([C])[C];125.0952:[C]([C][C]C([C])([c])[O])=[C][C];133.1007:[C]([C][C][C]([C])[c][c])=C([C])[C];135.08:[c]1[c]c([C])[c][c]c1[C]([C])[O];136.1213:[C]([C][C][C]([C])[c][c])=C([C])[C];137.0939:[c]([c][c][C])[c]C([C])([C][C])[O];145.1008:[C]([C][C][C]([C])c([c])[c])=C([C])[C];147.1185:[C]([C][C][C]([C])c([c])[c])=C([C])[C];158.107:[C]([C][C][C]([C])c([c][c])[c])=C([C])[C];159.1169:[C]([C][C][C]([C])c([c][c])[c])=C([C])[C];160.1199:[C]([C][C][C]([C])c([c][c])[c])=C([C])[C];161.0953:[c]1[c]c([C])[c][c]c1C([C])([C][C])[O];173.1335:[C]([C][C][C]([C])[c][c][c][c][C])=C([C])[C];174.1391:[C]([C][C][C]([C])[c][c][c][c][C])=C([C])[C];175.1121:[C][C][C]C([C])(c1[c][c]c([C])[c][c]1)[O];175.1487:[C]([C][C][C]([C])[c][c][c][c][C])=C([C])[C];177.1282:[C][C][C]C([C])(c1[c][c]c([C])[c][c]1)[O];193.1595:[C]([C][C]C([C])([c][c][c][c][C])[O])=C([C])[C];199.1477:[C]([C][C][C]([C])c1[c][c]c([C])[c][c]1)=C([C])[C];200.1528:[C]([C][C][C]([C])c1[c][c]c([C])[c][c]1)=C([C])[C];201.1633:[C]([C][C][C]([C])c1[c][c]c([C])[c][c]1)=C([C])[C];217.1594:[C]([C][C]C([C])(c1[c][c]c([C])[c][c]1)[O])=C([C])[C] 234.161979944 CNP0282118 C15H22O2 43.0179:[C2H4O-H]+;59.0481:[C3H6O]+H+;79.055:[C6H6]+H+;81.0702:[C6H6+2H]+H+;91.0546:[C7H5+H]+H+;92.0576:[C7H5+2H]+H+;95.0492:[C6H4O+2H]+H+;106.0406:[C7H7O-H]+;107.0859:[C8H13-2H]+;111.0827:[C7H12O-H]+;119.0852:[C9H13-2H]+;121.1013:[C9H13]+;123.1178:[C9H13+H]+H+;125.0952:[C8H12O]+H+;133.1007:[C10H14-H]+;135.08:[C9H9O+H]+H+;136.1213:[C10H14+H]+H+;137.0939:[C9H13O]+;145.1008:[C11H15-2H]+;147.1185:[C11H15]+;158.107:[C12H16-2H]+;159.1169:[C12H16-H]+;160.1199:[C12H16]+;161.0953:[C11H13O]+;173.1335:[C13H18-H]+;174.1391:[C13H18]+;175.1121:[C12H14O]+H+;175.1487:[C13H18]+H+;177.1282:[C12H14O+2H]+H+;193.1595:[C13H20O]+H+;199.1477:[C15H18]+H+;200.1528:[C15H18+H]+H+;201.1633:[C15H18+2H]+H+;217.1594:[C15H20O]+H+ UHFFFAOYSA MQUZJXUZJHUOSQ 470.2752977160922 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;95.0492_49.3;106.0406_27.3;107.0859_233.1;111.0827_32.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;145.1008_36.6;147.1185_44.0;158.107_39.3;159.1169_999.0;160.1199_159.8;161.0953_32.6;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 34 63 722 722_CNP0282118 0.8364472281154968 0.6414208968423474 InChI=1S/C15H22O2/c1-10(2)14-8-7-13(6-5-12(4)16)11(3)9-15(14)17/h7,11H,5-6,8-9H2,1-4H3 348.0;448.0;1244.0;960.0;1244.0;1144.0;1044.0;796.0;1044.0;1144.0;1244.0;1508.0;1044.0;696.0;1244.0;1044.0;1144.0;696.0;1244.0;960.0;1044.0;796.0;1291.0;1091.0;1291.0;1191.0;796.0;1291.0;1191.0;796.0;1091.0;348.0;448.0;1686.0;1586.0;843.0 2 43.0179:[C]([C])=O;59.0481:C([C])([C])=O;79.055:[C]([C])([C])C([C])=[C];81.0702:[C]([C])[C]=C([C])[C];91.0546:[C]([C]=[C])[C]=C([C])[C];92.0576:[C]([C]=[C])[C]=C([C])[C];93.0707:[C]([C]=[C])[C]=C([C])[C];95.0492:[C]([C]C([C])=O)[C]=[C];95.0865:[C][C]=C([C])[C]([C])[C];97.1022:[C][C]=C([C])[C]([C])[C];105.0697:[C]([C]=[C][C])[C]=C([C])[C];106.0406:[C]([C])C(=[C][C])C([C])=O;107.0859:[C]([C]=[C][C])[C]=C([C])[C];111.0827:C([C])([C])=C([C])C([C])=O;119.0852:[C]([C])[C]=[C][C][C]=C([C])[C];121.1013:[C]([C])[C]=[C][C][C]=C([C])[C];123.1178:[C]([C])[C]=[C][C][C]=C([C])[C];125.0952:[C]([C]C([C])=O)C(=[C])[C][C];133.1007:[C]([C]=C([C])[C][C])[C]=C([C])[C];135.08:[C]1[C]=C([C])[C]([C])[C]C([C]1)=O;136.1213:[C]([C]=C([C])[C][C])[C]=C([C])[C];137.0939:C([C])([C])=C([C])C([C][C][C])=O;145.1008:[C]1[C]=[C][C]([C])[C][C]C1=C([C])[C];147.1185:[C]1[C]=[C][C]([C])[C][C]C1=C([C])[C];159.1169:[C]1[C]=C([C])[C]([C])[C][C]C1=C([C])[C];160.1199:[C]1[C]=C([C])[C]([C])[C][C]C1=C([C])[C];161.0953:[C]1[C]=C([C])[C]([C])[C]C(C1=[C][C])=O;173.1335:[C]([C])C1=[C][C]C(=C([C])[C])[C][C][C]1[C];174.1391:[C]([C])C1=[C][C]C(=C([C])[C])[C][C][C]1[C];175.1121:[C]([C])C1=[C][C]C(=[C][C])C([C][C]1[C])=O;175.1487:[C]([C])C1=[C][C]C(=C([C])[C])[C][C][C]1[C];177.1282:[C]1[C]=C([C])[C]([C])[C]C(C1=C([C])[C])=O;193.1595:[C]([C])C1=[C][C]C(=C([C])[C])C([C][C]1[C])=O;200.1528:[C]([C][C][C])C1=[C][C]C(=C([C])[C])[C][C][C]1[C];201.1633:[C]([C][C][C])C1=[C][C]C(=C([C])[C])[C][C][C]1[C];217.1594:[C]([C][C][C])C1=[C][C]C(=C([C])[C])C([C][C]1[C])=O 234.161979944 CNP0117269 C15H22O2 43.0179:[C2H3O]+;59.0481:[C3H5O+H]+H+;79.055:[C6H9-2H]+;81.0702:[C6H9]+;91.0546:[C7H9-2H]+;92.0576:[C7H9-H]+;93.0707:[C7H9]+;95.0492:[C6H8O-H]+;95.0865:[C7H11]+;97.1022:[C7H11+H]+H+;105.0697:[C8H11-2H]+;106.0406:[C7H8O-2H]+;107.0859:[C8H11]+;111.0827:[C7H10O]+H+;119.0852:[C9H13-2H]+;121.1013:[C9H13]+;123.1178:[C9H13+H]+H+;125.0952:[C8H12O]+H+;133.1007:[C10H15-2H]+;135.08:[C9H11O]+;136.1213:[C10H15]+H+;137.0939:[C9H14O-H]+;145.1008:[C11H15-2H]+;147.1185:[C11H15]+;159.1169:[C12H17-2H]+;160.1199:[C12H17-H]+;161.0953:[C11H14O-H]+;173.1335:[C13H19-2H]+;174.1391:[C13H19-H]+;175.1121:[C12H16O-H]+;175.1487:[C13H19]+;177.1282:[C12H17O]+;193.1595:[C13H19O+H]+H+;200.1528:[C15H22-2H]+;201.1633:[C15H22-H]+;217.1594:[C15H22O-H]+ UHFFFAOYSA JWUVBGKPYDWLJC 470.1968016055644 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0697_93.2;106.0406_27.3;107.0859_233.1;111.0827_32.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;145.1008_36.6;147.1185_44.0;159.1169_999.0;160.1199_159.8;161.0953_32.6;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;200.1528_32.0;201.1633_30.0;217.1594_50.0 36 63 722 722_CNP0117269 0.8234464767645335 0.641140418000481 InChI=1S/C15H22O2/c1-9(2)12-6-5-10(3)15(17)8-14(16)11(4)13(15)7-12/h10,12,17H,1,5-8H2,2-4H3 696.0;1492.0;1244.0;796.0;1856.0;1244.0;1256.0;796.0;696.0;1156.0;1592.0;1056.0;1244.0;1392.0;1592.0;1392.0;796.0;1308.0;1056.0;1044.0;1256.0;1520.0;1320.0;1520.0;1420.0;1056.0;1156.0;1056.0;708.0;1056.0;808.0;696.0;1203.0;1103.0;1103.0;360.0 2 43.0179:[C]([C])=O;59.0481:[C]([C])[C][O];79.055:[C]([C])[C]([C])[C]=[C];81.0702:C(=[C])([C])[C]([C])[C];92.0576:C(=[C])([C])[C]([C])[C][C];93.0707:[C]([C][C][C])[C][C]=[C];95.0492:C1([C])=[C][C][C]C1=O;95.0865:[C]([C])[C]([C])C(=[C])[C];97.1022:[C]([C])[C]([C])C(=[C])[C];105.0445:C1([C])=C([C])[C][C]C1=O;105.0697:C(=[C])([C])[C][C][C]=[C][C];106.0406:C1([C])=C([C])[C][C]C1=O;107.0859:[C]([C][C][C])[C]([C])[C]=[C];111.0827:[C]([C])([C])[C]([C]=[C][C])[O];119.0852:C(=[C])([C])[C]([C])[C][C]=[C][C];121.1013:C(=[C])([C])[C]([C])[C][C]=[C][C];123.1178:[C]([C][C][C])[C]([C])C(=[C])[C];125.0952:[C]1[C][C]([C])[C]([C][C][C]1)[O];135.08:[C]([C])([C])[C]1[C]C(C([C])=[C]1)=O;136.1213:[C]([C])[C]([C][C]=[C][C])C(=[C])[C];137.0939:[C]([C])([C])[C]1[C]C(C([C])=[C]1)=O;145.1008:[C]1[C][C]([C])[C][C][C][C]1C(=[C])[C];147.1185:[C]1[C][C]([C])[C][C][C][C]1C(=[C])[C];159.1169:[C]1[C][C]([C])[C]([C])[C][C][C]1C(=[C])[C];160.1199:[C]1[C][C]([C])[C]([C])[C][C][C]1C(=[C])[C];161.0953:C(=[C])([C])[C][C]C1=C([C])C([C][C]1)=O;173.1335:[C]1[C][C]([C])[C]C([C][C]1C(=[C])[C])=[C][C];174.1391:[C]1[C][C]([C])[C]C([C][C]1C(=[C])[C])=[C][C];175.1121:[C]1[C][C]([C])[C]2[C]C(C([C])=C2[C][C]1)=O;175.1487:[C]1[C][C]([C])[C]C([C][C]1C(=[C])[C])=[C][C];177.1282:[C]1[C][C]([C])[C]2[C]C(C([C])=C2[C][C]1)=O;193.1595:[C]1[C][C]([C])[C](C([C][C]1C(=[C])[C])=[C][C])[O];199.1477:[C]1[C][C]([C])[C]2[C][C]C([C])=C2[C][C]1C(=[C])[C];200.1528:[C]1[C][C]([C])[C]2[C][C]C([C])=C2[C][C]1C(=[C])[C];201.1633:[C]1[C][C]([C])[C]2[C][C]C([C])=C2[C][C]1C(=[C])[C];217.1594:[C]1[C][C]([C])[C]2[C]C(C([C])=C2[C][C]1C(=[C])[C])=O 234.161979944 CNP0137462 C15H22O2 43.0179:[C2H2O]+H+;59.0481:[C3H5O+H]+H+;79.055:[C6H9-2H]+;81.0702:[C6H10-H]+;92.0576:[C7H10-2H]+;93.0707:[C7H11-2H]+;95.0492:[C6H4O+2H]+H+;95.0865:[C7H12-H]+;97.1022:[C7H12]+H+;105.0445:[C7H6O-H]+;105.0697:[C8H11-2H]+;106.0406:[C7H6O]+;107.0859:[C8H13-2H]+;111.0827:[C7H10O]+H+;119.0852:[C9H13-2H]+;121.1013:[C9H13]+;123.1178:[C9H16-H]+;125.0952:[C8H12O]+H+;135.08:[C9H10O]+H+;136.1213:[C10H15]+H+;137.0939:[C9H10O+2H]+H+;145.1008:[C11H15-2H]+;147.1185:[C11H15]+;159.1169:[C12H17-2H]+;160.1199:[C12H17-H]+;161.0953:[C11H12O]+H+;173.1335:[C13H18-H]+;174.1391:[C13H18]+;175.1121:[C12H15O]+;175.1487:[C13H18]+H+;177.1282:[C12H15O+H]+H+;193.1595:[C13H20O]+H+;199.1477:[C15H20-H]+;200.1528:[C15H20]+;201.1633:[C15H20]+H+;217.1594:[C15H20O]+H+ UHFFFAOYSA ZRPQZLPROFXWRW 469.9911951854855 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0445_28.6;105.0697_93.2;106.0406_27.3;107.0859_233.1;111.0827_32.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;135.08_34.6;136.1213_32.0;137.0939_28.6;145.1008_36.6;147.1185_44.0;159.1169_999.0;160.1199_159.8;161.0953_32.6;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 36 63 722 722_CNP0137462 0.8237940491329236 0.6402019524729567 InChI=1S/C15H22O2/c1-14(2)6-9-12(7-14)15(3)5-4-11(15)10(8-16)13(9)17/h4-5,9,12-13,16-17H,6-8H2,1-3H3 960.0;1592.0;1144.0;1044.0;1156.0;1256.0;1920.0;1144.0;796.0;696.0;1244.0;1256.0;1144.0;1056.0;1044.0;1856.0;1656.0;1492.0;1392.0;796.0;2020.0;1244.0;1392.0;1408.0;1508.0;1408.0;1308.0;1060.0;1044.0;1244.0;1044.0;1044.0;1056.0;1144.0;1044.0;1060.0;720.0;820.0;920.0;360.0 2 43.0179:[C][C][O];59.0481:[C][C][C][O];79.055:[C]1=[C]C(=[C])[C]1[C];81.0702:[C]1[C][C]([C])[C][C]1;91.0546:[C]1=[C]C(=[C][C])[C]1[C];92.0576:[C]1=[C]C(=[C][C])[C]1[C];93.0707:[C]([C])C([C])([C])[C][C];95.0492:[C]1=[C]C(=[C][C][O])[C]1;95.0865:[C]1[C]C([C])([C])[C][C]1;97.1022:[C]1[C]C([C])([C])[C][C]1;105.0445:[C]1=[C]C(=[C][C][O])[C]1[C];105.0697:[C]1([C]C([C])([C])[C][C]1)[C];106.0406:[C]1=[C]C(=[C][C][O])[C]1[C];107.0859:[C]1([C]C([C])([C])[C][C]1)[C];111.0827:[C]1([C][C]([C])[C][C]1)[C][O];117.0696:[C]1=[C][C]C1([C])[C]([C])[C][C];119.0852:[C]1=[C][C]C1([C])[C]([C])[C][C];121.1013:[C](=[C])[C]([C])[C][C][C]([C])[C];123.1178:[C]([C]C([C])([C])[C])([C])[C][C];125.0952:[C]1([C]C([C])([C])[C][C]1)[C][O];133.1007:[C]([C])C([C])([C])[C][C][C]([C])[C];135.08:[C]1=[C]C2=[C][C]([C][C]C12[C])[O];136.1213:[C](=[C])[C]([C])[C][C]C([C])([C])[C];137.0939:[C]1([C]C([C])([C])[C][C]1)[C]([C])[O];144.0913:[C]1=[C][C]C1([C])[C]2[C][C]([C])[C][C]2;145.1008:[C]1=[C][C]C1([C])[C]2[C][C]([C])[C][C]2;147.1185:[C]1=[C][C]C1([C])[C]2[C][C]([C])[C][C]2;160.1199:[C]1=[C][C]C1([C])[C]2[C]C([C])([C])[C][C]2;161.0953:[C]1=[C]C2=[C][C]([C]([C])[C]([C])C12[C])[O];171.1167:[C]1=[C]C(=[C])C1([C])[C]2[C]C([C])([C])[C][C]2;173.1335:[C]1=[C]C(=[C])C1([C])[C]2[C]C([C])([C])[C][C]2;174.1391:[C]1=[C]C(=[C])C1([C])[C]2[C]C([C])([C])[C][C]2;175.1121:[C]1=[C]C2=C([C])[C]([C]([C])[C]([C])C12[C])[O];175.1487:[C]1=[C]C(=[C])C1([C])[C]2[C]C([C])([C])[C][C]2;177.1282:[C]12[C]C([C])([C])[C][C]1[C]([C])[C]=[C][C]2[O];193.1595:[C]1=[C][C]C1([C])[C]2[C]C([C])([C])[C][C]2[C][O];199.1477:[C]1=[C]C2=C([C])[C][C]3[C]C([C])([C])[C][C]3C12[C];200.1528:[C]1=[C]C2=C([C])[C][C]3[C]C([C])([C])[C][C]3C12[C];201.1633:[C]1=[C]C2=C([C])[C][C]3[C]C([C])([C])[C][C]3C12[C];217.1594:[C]1=[C]C2=C([C])[C]([C]3[C]C([C])([C])[C][C]3C12[C])[O] 234.161979944 CNP0203614 C15H22O2 43.0179:[C2H3O]+;59.0481:[C3H4O+2H]+H+;79.055:[C6H5+H]+H+;81.0702:[C6H9]+;91.0546:[C7H5+H]+H+;92.0576:[C7H5+2H]+H+;93.0707:[C7H8]+H+;95.0492:[C6H5O+H]+H+;95.0865:[C7H12-H]+;97.1022:[C7H12]+H+;105.0445:[C7H7O-2H]+;105.0697:[C8H11-2H]+;106.0406:[C7H7O-H]+;107.0859:[C8H11]+;111.0827:[C7H11O]+;117.0696:[C9H11-2H]+;119.0852:[C9H11]+;121.1013:[C9H14-H]+;123.1178:[C9H15]+;125.0952:[C8H14O-H]+;133.1007:[C10H14-H]+;135.08:[C9H8O+2H]+H+;136.1213:[C10H16]+;137.0939:[C9H14O-H]+;144.0913:[C11H14-2H]+;145.1008:[C11H14-H]+;147.1185:[C11H14]+H+;160.1199:[C12H17-H]+;161.0953:[C11H13O]+;171.1167:[C13H17-2H]+;173.1335:[C13H17]+;174.1391:[C13H17]+H+;175.1121:[C12H14O]+H+;175.1487:[C13H17+H]+H+;177.1282:[C12H17O]+;193.1595:[C13H19O+H]+H+;199.1477:[C15H18]+H+;200.1528:[C15H18+H]+H+;201.1633:[C15H18+2H]+H+;217.1594:[C15H20O]+H+ UHFFFAOYSA VTWIQPRUISOYRS 469.3032483293239 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0445_28.6;105.0697_93.2;106.0406_27.3;107.0859_233.1;111.0827_32.6;117.0696_86.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;144.0913_39.3;145.1008_36.6;147.1185_44.0;160.1199_159.8;161.0953_32.6;171.1167_42.0;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 40 63 722 722_CNP0203614 0.8226429630381948 0.6399832327769223 InChI=1S/C15H22O2/c1-10(2)14-8-7-13(6-5-12(4)16)11(3)9-15(14)17/h9,13H,5-8H2,1-4H3 348.0;448.0;1244.0;796.0;1903.0;1639.0;1244.0;796.0;1044.0;1144.0;1244.0;1539.0;1144.0;1244.0;696.0;1539.0;1244.0;1044.0;696.0;1244.0;796.0;1044.0;696.0;1291.0;1091.0;1291.0;1191.0;796.0;1291.0;1191.0;796.0;1091.0;348.0;448.0;1686.0;1586.0;843.0 2 43.0179:[C]([C])=O;59.0481:C([C])([C])=O;79.055:C([C])(=[C])[C]([C])[C];81.0702:[C]([C])[C]=C([C])[C];91.0546:C([C])([C])=C([C])[C][C];92.0576:[C]([C])C(=C([C])[C])[C];93.0707:[C][C][C]([C])C([C])=[C];95.0492:C([C])([C])=C([C])[C]=O;95.0865:[C][C][C]([C])C([C])=[C];97.1022:[C][C][C]([C])C([C])=[C];105.0445:[C]([C])=[C]C([C]=[C][C])=O;105.0697:C([C])([C])=[C][C][C]=[C][C];106.0406:[C]([C])=[C]C([C]=[C][C])=O;107.0859:[C]([C][C][C])[C]=C([C])[C];111.0827:[C]([C])C(=C([C])[C])[C]=O;119.0852:C([C])([C])=C([C])[C][C]=[C][C];121.1013:[C]([C])[C][C][C][C]=C([C])[C];123.1178:[C]([C])[C][C][C][C]=C([C])[C];125.0952:[C]([C]C([C])=O)[C]C([C])=[C];133.1007:[C]([C][C]C([C])=[C])[C]=C([C])[C];135.08:C([C])([C])=C([C])C([C]=[C][C])=O;136.1213:[C]([C][C]C([C])=[C])[C]=C([C])[C];137.0939:C([C])([C])=C([C])C([C]=[C][C])=O;145.1008:[C]1[C][C]C([C])=[C][C]C1=C([C])[C];147.1185:[C]1[C][C]C([C])=[C][C]C1=C([C])[C];159.1169:[C]1[C][C]([C])C([C])=[C][C]C1=C([C])[C];160.1199:[C]1[C][C]([C])C([C])=[C][C]C1=C([C])[C];161.0953:[C]1[C][C]([C])C([C])=[C]C(C1=[C][C])=O;173.1335:[C]([C])[C]1[C][C]C(=C([C])[C])[C][C]=C1[C];174.1391:[C]([C])[C]1[C][C]C(=C([C])[C])[C][C]=C1[C];175.1121:[C]([C])[C]1[C][C]C(=[C][C])C([C]=C1[C])=O;175.1487:[C]([C])[C]1[C][C]C(=C([C])[C])[C][C]=C1[C];177.1282:[C]1[C][C]([C])C([C])=[C]C(C1=C([C])[C])=O;193.1595:[C]([C])[C]1[C][C]C(=C([C])[C])C([C]=C1[C])=O;200.1528:[C]([C][C][C])[C]1[C][C]C(=C([C])[C])[C][C]=C1[C];201.1633:[C]([C][C][C])[C]1[C][C]C(=C([C])[C])[C][C]=C1[C];217.1594:[C]([C][C][C])[C]1[C][C]C(=C([C])[C])C([C]=C1[C])=O 234.161979944 CNP0278177 C15H22O2 43.0179:[C2H3O]+;59.0481:[C3H5O+H]+H+;79.055:[C6H9-2H]+;81.0702:[C6H10-H]+;91.0546:[C7H9-2H]+;92.0576:[C7H10-2H]+;93.0707:[C7H11-2H]+;95.0492:[C6H8O-H]+;95.0865:[C7H11]+;97.1022:[C7H11+H]+H+;105.0445:[C7H7O-2H]+;105.0697:[C8H10-H]+;106.0406:[C7H7O-H]+;107.0859:[C8H13-2H]+;111.0827:[C7H10O]+H+;119.0852:[C9H12-H]+;121.1013:[C9H15-2H]+;123.1178:[C9H15]+;125.0952:[C8H12O]+H+;133.1007:[C10H15-2H]+;135.08:[C9H12O-H]+;136.1213:[C10H15]+H+;137.0939:[C9H12O]+H+;145.1008:[C11H15-2H]+;147.1185:[C11H15]+;159.1169:[C12H17-2H]+;160.1199:[C12H17-H]+;161.0953:[C11H14O-H]+;173.1335:[C13H19-2H]+;174.1391:[C13H19-H]+;175.1121:[C12H16O-H]+;175.1487:[C13H19]+;177.1282:[C12H17O]+;193.1595:[C13H19O+H]+H+;200.1528:[C15H22-2H]+;201.1633:[C15H22-H]+;217.1594:[C15H22O-H]+ UHFFFAOYSA XXFPSLVWNRANRW 469.14291476047725 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0445_28.6;105.0697_93.2;106.0406_27.3;107.0859_233.1;111.0827_32.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;145.1008_36.6;147.1185_44.0;159.1169_999.0;160.1199_159.8;161.0953_32.6;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;200.1528_32.0;201.1633_30.0;217.1594_50.0 37 63 722 722_CNP0278177 0.8227070436362566 0.6389383907374879 InChI=1S/C15H22O2/c1-9-4-7-15(3)11(13(16)17)8-14(2)6-5-10(9)12(14)15/h8-10,12H,4-7H2,1-3H3,(H,16,17) 1520.0;1392.0;1756.0;1492.0;1392.0;1592.0;1492.0;1392.0;1144.0;1044.0;1392.0;1244.0;1144.0;1044.0;1244.0;1144.0;1044.0;1056.0;896.0;696.0;696.0;1056.0;696.0;1256.0;1639.0;1103.0;1103.0;1203.0;360.0 2 43.0179:[C]([C])=O;81.0702:[C]([C])[C][C]([C])[C];93.0707:[C]([C])[C]C([C])([C])[C];95.0865:[C][C][C]([C])[C]([C])[C];97.1022:[C][C][C]([C])[C]([C])[C];107.0859:[C]1[C][C]([C])[C][C][C]1[C];121.1013:[C]1[C][C][C]([C]1[C])[C]([C])[C];123.1178:[C]([C])([C])[C]([C])[C][C]([C])[C];131.0851:[C]1[C][C][C]2C1([C])[C]=[C][C]2[C];133.1007:[C]1[C][C][C]2C1([C])[C]=[C][C]2[C];136.1213:[C]1[C][C][C]([C]1[C])[C]([C])[C][C];144.0913:[C]1[C][C][C]2C1([C])[C]=[C]C2([C])[C];145.1008:[C]1[C][C][C]2C1([C])[C]=[C]C2([C])[C];147.1185:[C]1[C][C][C]2C1([C])[C]=[C]C2([C])[C];158.107:[C]1[C][C][C]2C1([C])[C]=[C]C2([C])[C][C];159.1169:[C]1[C][C][C]2C1([C])[C]=[C]C2([C])[C][C];160.1199:[C]1[C][C][C]2C1([C])[C]=[C]C2([C])[C][C];161.0953:[C]1[C][C][C]2C1([C])[C]=C([C]=O)[C]2[C];171.1167:[C]1[C][C]2[C][C][C]C3([C])[C]=[C]C1([C])[C]23;173.1335:[C]1[C][C]2[C][C][C]C3([C])[C]=[C]C1([C])[C]23;174.1391:[C]1[C][C]2[C][C][C]C3([C])[C]=[C]C1([C])[C]23;175.1121:[C]1[C][C][C]2C1([C])[C]=C([C]=O)C2([C])[C];175.1487:[C]1[C][C]2[C]([C])[C][C]C3([C])[C]=[C][C]1[C]23;177.1282:[C]1[C][C][C]2C1([C])[C]=C([C]=O)C2([C])[C];193.1595:[C]1[C][C][C]2C1([C])[C]=C([C][O])C2([C])[C][C];199.1477:[C]1[C][C]2[C]([C])[C][C]C3([C])C(=[C]C1([C])[C]23)[C];200.1528:[C]1[C][C]2[C]([C])[C][C]C3([C])C(=[C]C1([C])[C]23)[C];201.1633:[C]1[C][C]2[C]([C])[C][C]C3([C])C(=[C]C1([C])[C]23)[C];217.1594:[C]1[C][C]2[C]([C])[C][C]C3([C])C(=[C]C1([C])[C]23)[C]=O 234.161979944 CNP0209597 C15H22O2 43.0179:[C2O+2H]+H+;81.0702:[C6H9]+;93.0707:[C7H10-H]+;95.0865:[C7H12-H]+;97.1022:[C7H12]+H+;107.0859:[C8H13-2H]+;121.1013:[C9H14-H]+;123.1178:[C9H15]+;131.0851:[C10H12-H]+;133.1007:[C10H12]+H+;136.1213:[C10H16]+;144.0913:[C11H14-2H]+;145.1008:[C11H14-H]+;147.1185:[C11H14]+H+;158.107:[C12H16-2H]+;159.1169:[C12H16-H]+;160.1199:[C12H16]+;161.0953:[C11H12O]+H+;171.1167:[C13H17-2H]+;173.1335:[C13H17]+;174.1391:[C13H17]+H+;175.1121:[C12H14O]+H+;175.1487:[C13H18]+H+;177.1282:[C12H14O+2H]+H+;193.1595:[C13H18O+2H]+H+;199.1477:[C15H19]+;200.1528:[C15H19]+H+;201.1633:[C15H19+H]+H+;217.1594:[C15H20O]+H+ UHFFFAOYSA YSMNEPXZBBDNRL 468.3769880693707 43.0179_37.3;81.0702_35.3;93.0707_48.0;95.0865_86.6;97.1022_46.6;107.0859_233.1;121.1013_46.0;123.1178_86.6;131.0851_93.2;133.1007_126.5;136.1213_32.0;144.0913_39.3;145.1008_36.6;147.1185_44.0;158.107_39.3;159.1169_999.0;160.1199_159.8;161.0953_32.6;171.1167_42.0;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 29 63 722 722_CNP0209597 0.8224484248397692 0.6383884102370919 InChI=1S/C15H22O2/c1-10-5-8-14(3)11(12(16)17)9-13(2)6-4-7-15(10,13)14/h9-10H,4-8H2,1-3H3,(H,16,17) 1520.0;1392.0;1756.0;1392.0;1392.0;1592.0;1756.0;1392.0;1244.0;1044.0;1244.0;1244.0;1144.0;1044.0;1244.0;1144.0;1044.0;1056.0;896.0;696.0;696.0;1056.0;696.0;1256.0;1639.0;1103.0;1103.0;1203.0;360.0 2 43.0179:[C]([C])=O;81.0702:[C]([C])[C][C]([C])[C];93.0707:[C]([C])[C]C([C])([C])[C];95.0865:[C]([C])([C])[C][C]([C])[C];97.1022:[C]([C])[C][C]([C])[C][C];107.0859:[C]1[C][C]([C])[C]([C])[C]1[C];121.1013:[C]([C])[C]([C][C])C([C])([C])[C];123.1178:[C]([C])[C]([C]([C])[C])[C]([C])[C];131.0851:[C]1[C][C][C]2C1([C])[C]=[C][C]2[C];133.1007:[C]1[C][C][C]2C1([C])[C]=[C][C]2[C];136.1213:[C]1[C][C][C]2C1([C])[C]=[C][C]2[C];144.0913:[C]1[C][C][C]2C1([C])[C]=[C]C2([C])[C];145.1008:[C]1[C][C][C]2C1([C])[C]=[C]C2([C])[C];147.1185:[C]1[C][C]([C])[C]2[C]([C])[C]=[C]C12[C];158.107:[C]1[C][C]([C])[C]2C([C])([C])[C]=[C]C12[C];159.1169:[C]1[C][C]([C])[C]2C([C])([C])[C]=[C]C12[C];160.1199:[C]1[C][C]([C])[C]2C([C])([C])[C]=[C]C12[C];161.0953:[C]1[C][C][C]2C1([C])[C]=C([C]=O)[C]2[C];171.1167:[C]1[C][C]C23[C][C][C]C3([C])[C]=[C]C12[C];173.1335:[C]1[C][C]C23[C][C][C]C3([C])[C]=[C]C12[C];174.1391:[C]1[C][C]C23[C][C][C]C3([C])[C]=[C]C12[C];175.1121:[C]1[C][C][C]2C1([C])[C]=C([C]=O)C2([C])[C];175.1487:[C]1[C][C]C23[C]([C])[C][C]C3([C])[C]=[C][C]12;177.1282:[C]1[C][C][C]2C1([C])[C]=C([C]=O)C2([C])[C];193.1595:[C]1[C][C]([C])[C]2C([C])([C])[C]=C([C][O])C12[C];199.1477:[C]1[C][C]C23[C]([C])[C][C]C3([C])C(=[C]C12[C])[C];200.1528:[C]1[C][C]C23[C]([C])[C][C]C3([C])C(=[C]C12[C])[C];201.1633:[C]1[C][C]C23[C]([C])[C][C]C3([C])C(=[C]C12[C])[C];217.1594:[C]1[C][C]C23[C]([C])[C][C]C3([C])C(=[C]C12[C])[C]=O 234.161979944 CNP0278226 C15H22O2 43.0179:[C2O+2H]+H+;81.0702:[C6H9]+;93.0707:[C7H10-H]+;95.0865:[C7H11]+;97.1022:[C7H12]+H+;107.0859:[C8H13-2H]+;121.1013:[C9H14-H]+;123.1178:[C9H15]+;131.0851:[C10H13-2H]+;133.1007:[C10H13]+;136.1213:[C10H13+2H]+H+;144.0913:[C11H14-2H]+;145.1008:[C11H14-H]+;147.1185:[C11H15]+;158.107:[C12H16-2H]+;159.1169:[C12H16-H]+;160.1199:[C12H16]+;161.0953:[C11H12O]+H+;171.1167:[C13H17-2H]+;173.1335:[C13H17]+;174.1391:[C13H17]+H+;175.1121:[C12H14O]+H+;175.1487:[C13H18]+H+;177.1282:[C12H14O+2H]+H+;193.1595:[C13H18O+2H]+H+;199.1477:[C15H19]+;200.1528:[C15H19]+H+;201.1633:[C15H19+H]+H+;217.1594:[C15H20O]+H+ UHFFFAOYSA CJSUPQGKCXPJHG 467.9738221084476 43.0179_37.3;81.0702_35.3;93.0707_48.0;95.0865_86.6;97.1022_46.6;107.0859_233.1;121.1013_46.0;123.1178_86.6;131.0851_93.2;133.1007_126.5;136.1213_32.0;144.0913_39.3;145.1008_36.6;147.1185_44.0;158.107_39.3;159.1169_999.0;160.1199_159.8;161.0953_32.6;171.1167_42.0;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 29 63 722 722_CNP0278226 0.8221922588078376 0.6378451360899511 InChI=1S/C15H22O2/c1-10(2)15(17)6-5-14(4)8-12(16)7-11(3)13(14)9-15/h7,13,17H,1,5-6,8-9H2,2-4H3 696.0;1144.0;1156.0;1056.0;1256.0;1156.0;1244.0;1056.0;1256.0;1244.0;1539.0;1144.0;1439.0;796.0;1539.0;1439.0;1392.0;1044.0;1156.0;796.0;1156.0;696.0;1156.0;1520.0;1420.0;1156.0;1056.0;708.0;1056.0;808.0;696.0;1203.0;1103.0;1103.0;360.0 2 43.0179:[C]([C])=O;59.0481:[C]([C])([C])[O];79.055:C(=[C])([C])[C]([C])[C];81.0702:C(=[C])([C])[C]([C])[C];92.0576:[C]([C])[C]([C])C(=[C])[C];93.0707:[C]([C])[C]([C])C(=[C])[C];95.0492:[C]([C])C([C])([C]=[C])[O];95.0865:[C]([C])[C]([C])C(=[C])[C];97.1022:[C]([C])[C]([C])C(=[C])[C];105.0445:[C]1=[C]C([C][C]([C])[C]1)=O;105.0697:C1([C])=[C][C][C][C]([C])[C]1;106.0406:[C]1=[C]C([C][C]([C])[C]1)=O;107.0859:C1([C])=[C][C][C][C]([C])[C]1;111.0827:[C]([C])C([C])(C(=[C])[C])[O];119.0852:C1([C])=[C][C][C]C([C])([C])[C]1;121.1013:C1([C])=[C][C][C]C([C])([C])[C]1;123.1178:[C][C]C([C])([C])[C]C([C])=[C];125.0952:[C]1[C]C([C])([C])[C][C][C]1[O];133.1007:[C]1[C][C]([C])[C][C][C]1C(=[C])[C];135.08:C1([C])=[C]C([C]C([C])([C])[C]1)=O;136.1213:[C]1[C][C]([C])[C][C][C]1C(=[C])[C];137.0939:C1([C])=[C]C([C]C([C])([C])[C]1)=O;147.1185:[C]1[C]C([C])([C])[C][C][C]1C(=[C])[C];159.1169:[C]1[C][C]([C])[C]([C][C]1C(=[C])[C])[C][C];160.1199:[C]1[C][C]([C])[C]([C][C]1C(=[C])[C])[C][C];173.1335:[C]1[C][C]([C])[C]([C][C]1C(=[C])[C])C([C])=[C];174.1391:[C]1[C][C]([C])[C]([C][C]1C(=[C])[C])C([C])=[C];175.1121:[C]1[C]C2([C])[C]C([C]=C([C])[C]2[C][C]1)=O;175.1487:[C]1[C][C]([C])[C]([C][C]1C(=[C])[C])C([C])=[C];177.1282:[C]1[C]C2([C])[C]C([C]=C([C])[C]2[C][C]1)=O;193.1595:[C]1[C][C]([C])[C]([C]C1(C(=[C])[C])[O])C([C])=[C];199.1477:[C]1[C]C2([C])[C][C][C]=C([C])[C]2[C][C]1C(=[C])[C];200.1528:[C]1[C]C2([C])[C][C][C]=C([C])[C]2[C][C]1C(=[C])[C];201.1633:[C]1[C]C2([C])[C][C][C]=C([C])[C]2[C][C]1C(=[C])[C];217.1594:[C]1[C]C2([C])[C]C([C]=C([C])[C]2[C][C]1C(=[C])[C])=O 234.161979944 CNP0232896 C15H22O2 43.0179:[C2H2O]+H+;59.0481:[C3H5O+H]+H+;79.055:[C6H8-H]+;81.0702:[C6H8]+H+;92.0576:[C7H10-2H]+;93.0707:[C7H10-H]+;95.0492:[C6H9O-2H]+;95.0865:[C7H10]+H+;97.1022:[C7H10+2H]+H+;105.0445:[C7H7O-2H]+;105.0697:[C8H10-H]+;106.0406:[C7H7O-H]+;107.0859:[C8H10]+H+;111.0827:[C7H12O-H]+;119.0852:[C9H12-H]+;121.1013:[C9H12]+H+;123.1178:[C9H14]+H+;125.0952:[C8H13O]+;133.1007:[C10H14-H]+;135.08:[C9H12O-H]+;136.1213:[C10H14+H]+H+;137.0939:[C9H12O]+H+;147.1185:[C11H16-H]+;159.1169:[C12H17-2H]+;160.1199:[C12H17-H]+;173.1335:[C13H18-H]+;174.1391:[C13H18]+;175.1121:[C12H15O]+;175.1487:[C13H18]+H+;177.1282:[C12H15O+H]+H+;193.1595:[C13H20O]+H+;199.1477:[C15H20-H]+;200.1528:[C15H20]+;201.1633:[C15H20]+H+;217.1594:[C15H20O]+H+ UHFFFAOYSA SAJFRLDIWQUNCQ 467.5755722733734 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0445_28.6;105.0697_93.2;106.0406_27.3;107.0859_233.1;111.0827_32.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;147.1185_44.0;159.1169_999.0;160.1199_159.8;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 35 63 722 722_CNP0232896 0.8218622252739968 0.6377013814064616 InChI=1S/C15H22O2/c1-10(2)7-14(16)8-12(4)13-6-5-11(3)15(17)9-13/h5-7,12-13,15,17H,3,8-9H2,1-2,4H3 696.0;1144.0;1044.0;1044.0;708.0;708.0;808.0;796.0;1044.0;1144.0;1244.0;1044.0;448.0;908.0;708.0;808.0;1144.0;348.0;908.0;708.0;796.0;908.0;348.0;1539.0;1639.0;708.0;1539.0;1439.0;972.0;1439.0;796.0;1256.0;1203.0;1103.0;1103.0;360.0 2 43.0179:[C]([C])=O;59.0481:[C][C][C][O];79.055:[C](=[C][C]=[C])[C][C];81.0702:[C](=[C])[C][C]([C])[C];91.0546:[C]1=[C]C(=[C])[C][C][C]1;92.0576:[C]1=[C]C(=[C])[C][C][C]1;93.0707:[C]1=[C]C(=[C])[C][C][C]1;95.0492:[C]=[C]C(=[C])[C]([C])[O];95.0865:[C](=[C])[C]([C])[C]([C])[C];97.1022:[C](=[C])[C]([C])[C]([C])[C];105.0697:[C](=[C][C]=[C])[C]([C])[C][C];107.0859:[C](=[C][C]=[C])[C]([C])[C][C];111.0827:[C]1=[C]C(=[C])[C]([C][C]1)[O];117.0696:[C]1=[C]C(=[C])[C][C][C]1[C][C];119.0852:[C]1=[C]C(=[C])[C][C][C]1[C][C];121.1013:[C]1=[C]C(=[C])[C][C][C]1[C][C];123.1178:[C](=[C][C]=[C])[C]([C])[C]([C])[C];125.0952:C([C])([C])=[C]C([C][C][C])=O;131.0851:[C]1=[C]C(=[C])[C][C][C]1[C]([C])[C];133.1007:[C]1=[C]C(=[C])[C][C][C]1[C]([C])[C];135.08:[C]1=[C]C(=[C])[C]([C][C]1[C][C])[O];136.1213:[C]1=[C]C(=[C])[C][C][C]1[C]([C])[C];137.0939:[C]1=[C]C(=[C])[C]([C][C]1[C][C])[O];147.1185:[C](=[C])[C][C]([C])[C][C][C]=C([C])[C];160.1199:[C](=[C])[C]([C])[C]([C])[C][C][C]=C([C])[C];161.0953:[C]1=[C]C(=[C])[C][C][C]1[C]([C])[C][C]=O;173.1335:[C](=[C][C]=[C])[C][C]([C])[C][C][C]=C([C])[C];174.1391:[C](=[C][C]=[C])[C][C]([C])[C][C][C]=C([C])[C];175.1121:[C]1=[C]C(=[C])[C][C][C]1[C]([C])[C]C([C])=O;175.1487:[C](=[C][C]=[C])[C][C]([C])[C][C][C]=C([C])[C];177.1282:[C](=[C])[C]([C])[C]([C])[C]C([C]=C([C])[C])=O;193.1595:C([C])([C])=[C]C([C][C]([C])[C][C][C][C]=[C])=O;199.1477:[C]1=[C]C(=[C])[C][C][C]1[C]([C])[C][C][C]=C([C])[C];200.1528:[C]1=[C]C(=[C])[C][C][C]1[C]([C])[C][C][C]=C([C])[C];201.1633:[C]1=[C]C(=[C])[C][C][C]1[C]([C])[C][C][C]=C([C])[C];217.1594:[C]1=[C]C(=[C])[C][C][C]1[C]([C])[C]C([C]=C([C])[C])=O 234.161979944 CNP0161890 C15H22O2 43.0179:[C2H2O]+H+;59.0481:[C3H5O+H]+H+;79.055:[C6H7]+;81.0702:[C6H9]+;91.0546:[C7H7]+;92.0576:[C7H7]+H+;93.0707:[C7H7+H]+H+;95.0492:[C6H8O-H]+;95.0865:[C7H11]+;97.1022:[C7H11+H]+H+;105.0697:[C8H11-2H]+;107.0859:[C8H11]+;111.0827:[C7H9O+H]+H+;117.0696:[C9H11-2H]+;119.0852:[C9H11]+;121.1013:[C9H11+H]+H+;123.1178:[C9H13+H]+H+;125.0952:[C8H13O]+;131.0851:[C10H13-2H]+;133.1007:[C10H13]+;135.08:[C9H12O-H]+;136.1213:[C10H13+2H]+H+;137.0939:[C9H13O]+;147.1185:[C11H16-H]+;160.1199:[C12H18-2H]+;161.0953:[C11H13O]+;173.1335:[C13H18-H]+;174.1391:[C13H18]+;175.1121:[C12H14O]+H+;175.1487:[C13H18]+H+;177.1282:[C12H18O-H]+;193.1595:[C13H18O+2H]+H+;199.1477:[C15H20-H]+;200.1528:[C15H20]+;201.1633:[C15H20]+H+;217.1594:[C15H20O]+H+ UHFFFAOYSA PMJSCQFALQJUCS 467.4701921825074 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0697_93.2;107.0859_233.1;111.0827_32.6;117.0696_86.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;131.0851_93.2;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;147.1185_44.0;160.1199_159.8;161.0953_32.6;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 36 63 722 722_CNP0161890 0.821762079473124 0.6363960626176084 InChI=1S/C15H22O2/c1-9-5-4-6-10-7-11(17)12-13(15(9,10)3)14(12,2)8-16/h7,9,12-13,16H,4-6,8H2,1-3H3 1044.0;696.0;1492.0;1392.0;1508.0;1408.0;1044.0;1308.0;1392.0;1520.0;1244.0;1420.0;1044.0;1592.0;796.0;696.0;1492.0;1539.0;1044.0;1392.0;1144.0;1492.0;1639.0;1508.0;1408.0;1044.0;1144.0;1044.0;796.0;1044.0;696.0;960.0;1303.0;1203.0;1103.0;360.0 2 43.0179:[C][C][O];59.0481:[C]([C])[C][O];79.055:[C]([C])[C]([C])[C]=[C];81.0702:[C]([C])[C]([C])[C]=[C];92.0576:[C]1[C][C][C][C]([C])[C]1;93.0707:[C]1[C][C][C][C]([C])[C]1;95.0492:[C][C][C][C]=[C][C]=O;95.0865:[C]1[C][C][C][C]([C])[C]1;97.1022:[C]([C])[C]([C])[C]([C])[C];105.0445:C([C])([C]1[C]C1([C])[C])=O;105.0697:[C]1[C][C]C(=[C])[C]([C])[C]1;106.0406:C([C])([C]1[C]C1([C])[C])=O;107.0859:[C]1[C][C]C(=[C])[C]([C])[C]1;111.0827:[C]([C])[C]([C])[C]=[C][C]=O;121.1013:[C]1[C][C]C(=[C])[C]([C])[C]1[C];123.1178:[C]1[C][C]C(=[C])[C]([C])[C]1[C];125.0952:[C]([C])[C]([C])[C][C]([C])[C][O];133.1007:[C]1[C][C]C(=[C][C])[C]([C])[C]1[C];135.08:[C]1[C][C]C(=[C][C]=O)[C]([C])[C]1;136.1213:[C]([C])C(=[C])C([C])([C]([C])[C])[C];137.0939:[C]1[C][C]C(=[C][C]=O)[C]([C])[C]1;147.1185:[C]1[C][C]C(=[C])C([C])([C]1[C])[C][C];158.107:[C]1[C][C]C2=[C][C][C][C]C2([C])[C]1[C];159.1169:[C]1[C][C][C]C([C])([C]1[C])[C]2[C][C]2[C];160.1199:[C]1[C][C][C]C([C])([C]1[C])[C]2[C][C]2[C];161.0953:[C]1[C][C]C2=[C]C([C][C]C2([C])[C]1)=O;173.1335:[C]1[C][C]C(=[C])C([C])([C]1[C])[C]2[C][C]2[C];174.1391:[C]1[C][C]C(=[C])C([C])([C]1[C])[C]2[C][C]2[C];175.1121:[C]1[C][C]C2=[C]C([C][C]C2([C])[C]1[C])=O;175.1487:[C]1[C][C]C(=[C])C([C])([C]1[C])[C]2[C][C]2[C];177.1282:[C]1[C][C]C2=[C]C([C][C]C2([C])[C]1[C])=O;193.1595:[C]1[C][C][C]C([C])([C]1[C])[C]2[C]C2([C])[C][O];199.1477:[C]1[C][C]C2=[C][C][C]3[C](C3([C])[C])C2([C])[C]1[C];200.1528:[C]1[C][C]C2=[C][C][C]3[C](C3([C])[C])C2([C])[C]1[C];201.1633:[C]1[C][C]C2=[C][C][C]3[C](C3([C])[C])C2([C])[C]1[C];217.1594:[C]1[C][C]C2=[C]C([C]3[C](C3([C])[C])C2([C])[C]1[C])=O 234.161979944 CNP0203463 C15H22O2 43.0179:[C2H3O]+;59.0481:[C3H6O]+H+;79.055:[C6H8-H]+;81.0702:[C6H8]+H+;92.0576:[C7H10-2H]+;93.0707:[C7H10-H]+;95.0492:[C6H7O]+;95.0865:[C7H10]+H+;97.1022:[C7H12]+H+;105.0445:[C7H7O-2H]+;105.0697:[C8H11-2H]+;106.0406:[C7H7O-H]+;107.0859:[C8H11]+;111.0827:[C7H8O+2H]+H+;121.1013:[C9H14-H]+;123.1178:[C9H14]+H+;125.0952:[C8H14O-H]+;133.1007:[C10H14-H]+;135.08:[C9H11O]+;136.1213:[C10H15]+H+;137.0939:[C9H11O+H]+H+;147.1185:[C11H16-H]+;158.107:[C12H16-2H]+;159.1169:[C12H17-2H]+;160.1199:[C12H17-H]+;161.0953:[C11H13O]+;173.1335:[C13H18-H]+;174.1391:[C13H18]+;175.1121:[C12H16O-H]+;175.1487:[C13H18]+H+;177.1282:[C12H16O]+H+;193.1595:[C13H21O]+;199.1477:[C15H21-2H]+;200.1528:[C15H21-H]+;201.1633:[C15H21]+;217.1594:[C15H20O]+H+ UHFFFAOYSA LIVASJQCBXDCNE 466.5133217053903 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0445_28.6;105.0697_93.2;106.0406_27.3;107.0859_233.1;111.0827_32.6;121.1013_46.0;123.1178_86.6;125.0952_73.3;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;147.1185_44.0;158.107_39.3;159.1169_999.0;160.1199_159.8;161.0953_32.6;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 36 63 722 722_CNP0203463 0.8215015005969968 0.6362019989329248 InChI=1S/C15H22O2/c1-10(2)14(16)8-6-12(4)13-7-5-11(3)9-15(13)17/h5,7,9-10,12,17H,6,8H2,1-4H3 696.0;896.0;1572.0;1291.0;808.0;908.0;1572.0;896.0;1572.0;1772.0;1672.0;448.0;1572.0;796.0;908.0;708.0;808.0;1572.0;1672.0;1572.0;908.0;708.0;808.0;348.0;1672.0;448.0;908.0;808.0;708.0;808.0;1672.0;2167.0;808.0;2067.0;1191.0;1224.0;1203.0;1103.0;1103.0;360.0 2 43.0179:[C]([C])=O;59.0481:[C]([C])[C]=O;79.055:[c]([c]c([C])[c])[c];81.0702:[C]([C])[C][C]([C])[C];91.0546:[c]1[c]c([C])[c][c][c]1;92.0576:[c]1[c]c([C])[c][c][c]1;93.0707:[c]([c][c][C])[c][C][C];95.0492:[c]1[c][c][c]c([c]1)[O];95.0865:[c]([c])[c][C]([C])[C][C];97.1022:[c]([c])[c][C]([C])[C][C];105.0697:[c]([c]c([C])[c])[c][C][C];106.0406:[c]1[c]c([C])[c]c([c]1)[O];107.0859:[c]([c][c][C])[c][C]([C])[C];111.0827:[C]([C][C][C])C([C][C])=O;115.054:[c]1[c]c([C])[c][c]c1[C][C];117.0696:[c]1[c]c([C])[c][c]c1[C][C];119.0852:[c]1[c]c([C])[c][c]c1[C][C];121.1013:[c]([c]c([C])[c])[c][C]([C])[C];123.1178:[c]([c][c][C])[c][C]([C])[C][C];125.0952:[C]([C][C]([C])[c])C([C][C])=O;129.0699:[c]1[c]c([C])[c][c]c1[C]([C])[C];131.0851:[c]1[c]c([C])[c][c]c1[C]([C])[C];133.1007:[c]1[c]c([C])[c][c]c1[C]([C])[C];135.08:[c]1[c]c([C])[c]c(c1[C][C])[O];136.1213:[c]([c]c([C])[c])[c][C]([C])[C][C];137.0939:[c]1[c]c([C])[c]c(c1[C][C])[O];143.0852:[c]1[c]c([C])[c][c]c1[C]([C])[C][C];144.0913:[c]1[c]c([C])[c][c]c1[C]([C])[C][C];145.1008:[c]1[c]c([C])[c][c]c1[C]([C])[C][C];147.1185:[c]1[c]c([C])[c][c]c1[C]([C])[C][C];161.0953:[c]([c]c([C])[c])[c][C]([C])[C][C][C]=O;174.1391:[c]([c][c][C])[c][C]([C])[C][C][C][C]([C])[C];175.1121:[c]1[c]c([C])[c][c]c1[C]([C])[C][C][C]=O;175.1487:[c]([c][c][C])[c][C]([C])[C][C][C][C]([C])[C];177.1282:[c]1[c]c([C])[c]c(c1[C]([C])[C][C][C])[O];193.1595:[c]([c][c][C])[c][C]([C])[C][C]C([C]([C])[C])=O;199.1477:[c]1[c]c([C])[c][c]c1[C]([C])[C][C][C][C]([C])[C];200.1528:[c]1[c]c([C])[c][c]c1[C]([C])[C][C][C][C]([C])[C];201.1633:[c]1[c]c([C])[c][c]c1[C]([C])[C][C][C][C]([C])[C];217.1594:[c]1[c]c([C])[c][c]c1[C]([C])[C][C]C([C]([C])[C])=O 234.161979944 CNP0221869 C15H22O2 43.0179:[C2H2O]+H+;59.0481:[C3H4O+2H]+H+;79.055:[C6H6]+H+;81.0702:[C6H11-2H]+;91.0546:[C7H5+H]+H+;92.0576:[C7H5+2H]+H+;93.0707:[C7H9]+;95.0492:[C6H4O+2H]+H+;95.0865:[C7H10]+H+;97.1022:[C7H10+2H]+H+;105.0697:[C8H10-H]+;106.0406:[C7H7O-H]+;107.0859:[C8H11]+;111.0827:[C7H12O-H]+;115.054:[C9H9-2H]+;117.0696:[C9H9]+;119.0852:[C9H9+H]+H+;121.1013:[C9H12]+H+;123.1178:[C9H13+H]+H+;125.0952:[C8H12O]+H+;129.0699:[C10H11-2H]+;131.0851:[C10H11]+;133.1007:[C10H11+H]+H+;135.08:[C9H11O]+;136.1213:[C10H14+H]+H+;137.0939:[C9H11O+H]+H+;143.0852:[C11H13-2H]+;144.0913:[C11H13-H]+;145.1008:[C11H13]+;147.1185:[C11H13+H]+H+;161.0953:[C11H14O-H]+;174.1391:[C13H20-2H]+;175.1121:[C12H13O+H]+H+;175.1487:[C13H20-H]+;177.1282:[C12H15O+H]+H+;193.1595:[C13H20O]+H+;199.1477:[C15H20-H]+;200.1528:[C15H20]+;201.1633:[C15H20]+H+;217.1594:[C15H20O]+H+ UHFFFAOYSA NJCAREDQTSPWPA 466.3710623491778 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0697_93.2;106.0406_27.3;107.0859_233.1;111.0827_32.6;115.054_79.9;117.0696_86.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;129.0699_133.2;131.0851_93.2;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;143.0852_38.0;144.0913_39.3;145.1008_36.6;147.1185_44.0;161.0953_32.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 40 63 722 722_CNP0221869 0.8319924610502323 0.6358812294093369 InChI=1S/C15H22O2/c1-10(2)6-5-7-11(3)13-9-14(16)12(4)8-15(13)17/h6,8-9,11,16-17H,5,7H2,1-4H3 1224.0;1772.0;1572.0;2036.0;1936.0;1572.0;796.0;696.0;708.0;708.0;1672.0;1572.0;1772.0;1572.0;1224.0;1672.0;1684.0;808.0;1224.0;1572.0;1784.0;1584.0;1784.0;1684.0;1584.0;708.0;1684.0;1584.0;972.0;1584.0;1172.0;1224.0;720.0;820.0;920.0;360.0 2 43.0179:[c]([c])[O];79.055:[C]([C])[C]([C])[c][c];81.0702:[C]([C])[C]([C])[c][c];92.0576:[C][C][C][C]([C])[c][c];93.0707:[C][C][C][C]([C])[c][c];95.0492:[C]([C])c([c])c([c])[O];95.0865:[C]([C][C][C][C])=[C][C];97.1022:[C]([C][C][C][C])=[C][C];105.0445:c1([C])[c]c([c][c][c]1)[O];106.0406:c1([C])[c]c([c][c][c]1)[O];107.0859:[C]([C][C][C]([C])[c])=[C][C];111.0827:[C]([C])[C]([C])[c]c([c])[O];119.0852:[C]([C][C][C]([C])[c][c])=[C][C];121.1013:[C]([C][C][C]([C])[c][c])=[C][C];123.1178:[C]([C][C][C]([C])[c])=C([C])[C];125.0952:[C]([C])[C]([C])c([c])c([c])[O];133.1007:[C]([C][C][C]([C])[c][c])=C([C])[C];135.08:[C]([C])c1[c][c]c([C])[c]c1[O];136.1213:[C]([C][C][C]([C])[c][c])=C([C])[C];137.0939:[C]([C])[C]([C])[c][c]c([c][C])[O];145.1008:[C]([C][C][C]([C])[c][c][c])=C([C])[C];147.1185:[C]([C][C][C]([C])[c][c][c])=C([C])[C];158.107:[C]([C][C][C]([C])c([c])[c][c])=C([C])[C];159.1169:[C]([C][C][C]([C])c([c])[c][c])=C([C])[C];160.1199:[C]([C][C][C]([C])c([c])[c][c])=C([C])[C];161.0953:[C]([C])[C]([C])c1[c][c]c([C])[c]c1[O];173.1335:[C]([C][C][C]([C])[c][c][c][c][C])=C([C])[C];174.1391:[C]([C][C][C]([C])[c][c][c][c][C])=C([C])[C];175.1121:[C][C][C][C]([C])c1[c][c]c([C])[c]c1[O];175.1487:[C]([C][C][C]([C])[c][c][c][c][C])=C([C])[C];177.1282:[C][C][C][C]([C])c1[c][c]c([C])[c]c1[O];193.1595:[C]([C][C][C]([C])[c][c]c([c][C])[O])=C([C])[C];199.1477:[C]([C][C][C]([C])c1[c][c]c([C])[c][c]1)=C([C])[C];200.1528:[C]([C][C][C]([C])c1[c][c]c([C])[c][c]1)=C([C])[C];201.1633:[C]([C][C][C]([C])c1[c][c]c([C])[c][c]1)=C([C])[C];217.1594:[C]([C][C][C]([C])c1[c][c]c([C])[c]c1[O])=C([C])[C] 234.161979944 CNP0104864 C15H22O2 43.0179:[C2H2O]+H+;79.055:[C6H9-2H]+;81.0702:[C6H9]+;92.0576:[C7H10-2H]+;93.0707:[C7H10-H]+;95.0492:[C6H7O]+;95.0865:[C7H12-H]+;97.1022:[C7H12]+H+;105.0445:[C7H5O]+;106.0406:[C7H5O]+H+;107.0859:[C8H12-H]+;111.0827:[C7H10O]+H+;119.0852:[C9H13-2H]+;121.1013:[C9H13]+;123.1178:[C9H15]+;125.0952:[C8H11O+H]+H+;133.1007:[C10H14-H]+;135.08:[C9H9O+H]+H+;136.1213:[C10H16]+;137.0939:[C9H13O]+;145.1008:[C11H15-2H]+;147.1185:[C11H15]+;158.107:[C12H16-2H]+;159.1169:[C12H16-H]+;160.1199:[C12H16]+;161.0953:[C11H13O]+;173.1335:[C13H18-H]+;174.1391:[C13H18]+;175.1121:[C12H14O]+H+;175.1487:[C13H18]+H+;177.1282:[C12H14O+2H]+H+;193.1595:[C13H20O]+H+;199.1477:[C15H18]+H+;200.1528:[C15H18+H]+H+;201.1633:[C15H18+2H]+H+;217.1594:[C15H20O]+H+ UHFFFAOYSA JDVXIPAYEGESKD 466.1359206430281 43.0179_37.3;79.055_58.6;81.0702_35.3;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0445_28.6;106.0406_27.3;107.0859_233.1;111.0827_32.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;145.1008_36.6;147.1185_44.0;158.107_39.3;159.1169_999.0;160.1199_159.8;161.0953_32.6;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 36 63 722 722_CNP0104864 0.8321158507230976 0.6358592087711787 InChI=1S/C15H22O2/c1-9-6-7-15-8-11(9)14(2,3)12(15)5-4-10(15)13(16)17/h4,9,11-12H,5-8H2,1-3H3,(H,16,17) 1520.0;1492.0;1392.0;1392.0;1492.0;1492.0;1392.0;1144.0;1044.0;1044.0;1244.0;1144.0;1044.0;1244.0;1144.0;1044.0;1056.0;896.0;696.0;696.0;1056.0;696.0;1256.0;1639.0;1103.0;1103.0;1203.0;360.0 2 43.0179:[C]([C])=O;81.0702:[C]([C])C([C])([C])[C];95.0865:[C]([C])([C])[C][C][C][C];97.1022:[C]([C])([C])[C][C]([C])[C];107.0859:[C]1[C][C]([C])[C]C1([C])[C];121.1013:[C]([C])[C]1[C][C]C([C])([C])[C]1;123.1178:[C]([C])[C]1[C][C]C([C])([C])[C]1;131.0851:[C]1[C]=[C][C]2[C][C]C([C])([C])[C]12;133.1007:[C]1[C]=[C][C]2[C][C]C([C])([C])[C]12;136.1213:[C]1[C][C][C]2[C][C]1[C]C2([C])[C];144.0913:[C]1[C]=[C]C2([C])[C][C]C([C])([C])[C]12;145.1008:[C]1[C]=[C]C2([C])[C][C]C([C])([C])[C]12;147.1185:[C]1[C]=[C]C2([C][C][C]([C])[C][C]2)[C]1;158.107:[C]1[C]=[C]C2([C][C])[C][C]C([C])([C])[C]12;159.1169:[C]1[C]=[C]C2([C][C])[C][C]C([C])([C])[C]12;160.1199:[C]1[C]=[C]C2([C][C])[C][C]C([C])([C])[C]12;161.0953:[C]1[C]=C([C]=O)[C]2[C][C]C([C])([C])[C]12;171.1167:[C]1[C]=[C]C23[C][C][C][C]([C]2)C([C])([C])[C]13;173.1335:[C]1[C]=[C]C23[C][C][C][C]([C]2)C([C])([C])[C]13;174.1391:[C]1[C]=[C]C23[C][C][C][C]([C]2)C([C])([C])[C]13;175.1121:[C]1[C]=C([C]=O)C2([C])[C][C]C([C])([C])[C]12;175.1487:[C]1[C]=[C]C23[C][C][C]([C])[C]([C]2)[C]([C])[C]13;177.1282:[C]1[C]=C([C]=O)C2([C])[C][C]C([C])([C])[C]12;193.1595:[C]1[C]=C([C][O])C2([C][C])[C][C]C([C])([C])[C]12;199.1477:[C]1[C]=C([C])C23[C][C][C]([C])[C]([C]2)C([C])([C])[C]13;200.1528:[C]1[C]=C([C])C23[C][C][C]([C])[C]([C]2)C([C])([C])[C]13;201.1633:[C]1[C]=C([C])C23[C][C][C]([C])[C]([C]2)C([C])([C])[C]13;217.1594:[C]1[C]=C([C]=O)C23[C][C][C]([C])[C]([C]2)C([C])([C])[C]13 234.161979944 CNP0276056 C15H22O2 43.0179:[C2O+2H]+H+;81.0702:[C6H10-H]+;95.0865:[C7H11]+;97.1022:[C7H13]+;107.0859:[C8H12-H]+;121.1013:[C9H14-H]+;123.1178:[C9H14]+H+;131.0851:[C10H12-H]+;133.1007:[C10H12]+H+;136.1213:[C10H15]+H+;144.0913:[C11H14-2H]+;145.1008:[C11H14-H]+;147.1185:[C11H15]+;158.107:[C12H16-2H]+;159.1169:[C12H16-H]+;160.1199:[C12H16]+;161.0953:[C11H12O]+H+;171.1167:[C13H17-2H]+;173.1335:[C13H17]+;174.1391:[C13H17]+H+;175.1121:[C12H14O]+H+;175.1487:[C13H18]+H+;177.1282:[C12H14O+2H]+H+;193.1595:[C13H18O+2H]+H+;199.1477:[C15H19]+;200.1528:[C15H19]+H+;201.1633:[C15H19+H]+H+;217.1594:[C15H20O]+H+ UHFFFAOYSA TUUKESSNXIIPHQ 466.1197783039146 43.0179_37.3;81.0702_35.3;95.0865_86.6;97.1022_46.6;107.0859_233.1;121.1013_46.0;123.1178_86.6;131.0851_93.2;133.1007_126.5;136.1213_32.0;144.0913_39.3;145.1008_36.6;147.1185_44.0;158.107_39.3;159.1169_999.0;160.1199_159.8;161.0953_32.6;171.1167_42.0;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 28 63 722 722_CNP0276056 0.8209103919367138 0.6348627557140927 InChI=1S/C15H22O2/c1-9-12-4-5-14(2)8-11(16)6-10(13(12)14)7-15(9,3)17/h6,9,12-13,17H,4-5,7-8H2,1-3H3 696.0;696.0;1392.0;1392.0;1392.0;1392.0;1756.0;1392.0;1856.0;1656.0;1392.0;1392.0;1539.0;1439.0;1144.0;1492.0;1392.0;1639.0;1539.0;1439.0;1639.0;1520.0;1420.0;796.0;1156.0;1056.0;796.0;1056.0;696.0;696.0;1203.0;1103.0;1103.0;360.0 2 43.0179:[C]([C])=O;59.0481:[C]([C])([C])[O];81.0702:[C]([C])[C][C]([C])[C];95.0492:[C]=[C]C([C][C][C])=O;95.0865:[C]([C])[C]C([C])([C])[C];97.1022:[C]([C][C][C][C])[C][C];106.0406:C([C])([C][C]([C])[C][C])=O;111.0827:[C]([C])C([C])([C][C]=[C])[O];119.0852:[C]1[C][C][C]([C][C])C1([C])[C];121.1013:[C]1[C][C][C]([C][C])C1([C])[C];123.1178:[C]([C])[C]([C])[C]C([C])([C])[C];125.0952:[C]([C])([C])C([C])([C][C]=[C])[O];131.0851:[C]1[C][C][C]2[C]=[C][C][C]C12[C];133.1007:[C]1[C][C][C]2[C]=[C][C][C]C12[C];135.08:[C]1[C][C][C]2[C]=[C]C([C][C]12)=O;136.1213:[C]1[C][C][C](C(=[C])[C])C1([C])[C];137.0939:[C]([C])([C][C][C]=[C])C([C])([C])[O];144.0913:[C]1[C][C][C]2C(=[C][C][C]C12[C])[C];145.1008:[C]1[C][C][C]2C(=[C][C][C]C12[C])[C];147.1185:[C]1[C][C][C]2C(=[C][C][C]C12[C])[C];158.107:[C]1[C][C]([C][C])[C]2[C]=[C][C][C]C12[C];159.1169:[C]1[C][C]2[C]([C])[C]([C])[C][C][C]2[C]1[C];160.1199:[C]1[C][C]2[C]([C])[C]([C])[C][C][C]2[C]1[C];161.0953:[C]1[C][C][C]2C(=[C]C([C]C12[C])=O)[C];173.1335:[C]1[C][C]2[C]([C])[C]([C])[C]C(=[C])[C]2[C]1[C];174.1391:[C]1[C][C]2[C]([C])[C]([C])[C]C(=[C])[C]2[C]1[C];175.1121:[C]1[C][C]([C][C])[C]2[C]=[C]C([C]C12[C])=O;175.1487:[C]1[C][C]2[C]([C])[C]([C])[C]C(=[C])[C]2[C]1[C];177.1282:[C]1[C][C]([C][C])[C]2[C]=[C]C([C]C12[C])=O;193.1595:[C]1[C][C]2[C]([C])C([C])([C]C(=[C])[C]2[C]1[C])[O];199.1477:[C]1[C][C]2[C]([C])[C]([C])[C]C3=[C][C][C]C1([C])[C]32;200.1528:[C]1[C][C]2[C]([C])[C]([C])[C]C3=[C][C][C]C1([C])[C]32;201.1633:[C]1[C][C]2[C]([C])[C]([C])[C]C3=[C][C][C]C1([C])[C]32;217.1594:[C]1[C][C]2[C]([C])[C]([C])[C]C3=[C]C([C]C1([C])[C]32)=O 234.161979944 CNP0105961 C15H22O2 43.0179:[C2H2O]+H+;59.0481:[C3H6O]+H+;81.0702:[C6H9]+;95.0492:[C6H6O]+H+;95.0865:[C7H11]+;97.1022:[C7H12]+H+;106.0406:[C7H7O-H]+;111.0827:[C7H11O]+;119.0852:[C9H13-2H]+;121.1013:[C9H13]+;123.1178:[C9H15]+;125.0952:[C8H12O]+H+;131.0851:[C10H12-H]+;133.1007:[C10H12]+H+;135.08:[C9H9O+H]+H+;136.1213:[C10H14+H]+H+;137.0939:[C9H13O]+;144.0913:[C11H14-2H]+;145.1008:[C11H14-H]+;147.1185:[C11H14]+H+;158.107:[C12H16-2H]+;159.1169:[C12H17-2H]+;160.1199:[C12H17-H]+;161.0953:[C11H14O-H]+;173.1335:[C13H18-H]+;174.1391:[C13H18]+;175.1121:[C12H16O-H]+;175.1487:[C13H18]+H+;177.1282:[C12H16O]+H+;193.1595:[C13H20O]+H+;199.1477:[C15H20-H]+;200.1528:[C15H20]+;201.1633:[C15H20]+H+;217.1594:[C15H20O]+H+ UHFFFAOYSA YVDIKOYRFZVBOY 465.3893233987214 43.0179_37.3;59.0481_32.0;81.0702_35.3;95.0492_49.3;95.0865_86.6;97.1022_46.6;106.0406_27.3;111.0827_32.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;131.0851_93.2;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;144.0913_39.3;145.1008_36.6;147.1185_44.0;158.107_39.3;159.1169_999.0;160.1199_159.8;161.0953_32.6;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 34 63 722 722_CNP0105961 0.8203801815530553 0.6344290930754063 InChI=1S/C15H22O2/c1-11(2)15(17)9-8-14(3)7-6-12(10-16)4-5-13(14)15/h6,10,13,17H,1,4-5,7-9H2,2-3H3 1044.0;1144.0;1156.0;1056.0;1856.0;796.0;1492.0;1392.0;1244.0;1592.0;1044.0;1044.0;1156.0;1044.0;1144.0;1044.0;1156.0;796.0;1044.0;696.0;1520.0;1156.0;1520.0;1256.0;1520.0;1420.0;708.0;1320.0;808.0;896.0;1203.0;1103.0;1103.0;360.0 2 43.0179:[C]([C])[O];59.0481:[C]([C])[C][O];79.055:[C]([C])[C]C(=[C])[C];81.0702:[C]([C])[C]C(=[C])[C];93.0707:[C]([C])[C][C]([C])[C][C];95.0492:[C][C]C(=[C][C])[C]=O;95.0865:[C][C]C([C])([C])[C][C];97.1022:[C][C]C([C])([C])[C][C];105.0697:[C]1[C][C]=[C][C][C]([C])[C]1;106.0406:[C]([C]=[C][C]=O)[C]([C])[C];107.0859:[C]1[C][C]=[C][C][C]([C])[C]1;111.0827:[C]1[C][C]([C])[C]([C])[C]1[O];119.0852:[C]1[C][C]([C])[C][C]1C(=[C])[C];121.1013:[C]1[C][C]=[C][C]C([C])([C])[C]1;123.1178:[C]1[C][C]=[C][C]C([C])([C])[C]1;125.0952:[C]1[C]C([C])([C])[C]([C])[C]1[O];133.1007:[C]1[C][C]([C])[C]([C])[C]1C(=[C])[C];135.08:[C]1[C]C(=[C][C][C]([C])[C]1)[C]=O;136.1213:[C]1[C][C]=[C][C]C([C])([C][C])[C]1;137.0939:[C]1[C]C(=[C][C][C]([C])[C]1)[C]=O;145.1008:[C]([C])C1([C])[C][C][C](C(=[C])[C])[C]1;147.1185:[C]1[C]C([C])([C])[C]([C])[C]1C(=[C])[C];159.1169:[C]([C])C1([C])[C][C][C](C(=[C])[C])[C]1[C];160.1199:[C]([C])[C]1C([C])([C])[C][C][C]1C(=[C])[C];173.1335:[C]([C])[C]1C([C])([C][C])[C][C][C]1C(=[C])[C];174.1391:[C]([C])[C]1C([C])([C][C])[C][C][C]1C(=[C])[C];175.1121:[C]1[C]C(=[C][C]C2([C])[C][C][C][C]12)[C]=O;175.1487:[C]([C])[C]1C([C])([C][C])[C][C][C]1C(=[C])[C];177.1282:[C]1[C]C(=[C][C]C2([C])[C][C][C][C]12)[C]=O;193.1595:[C]1[C][C]=[C][C]C2([C])[C][C]C([C]=[C])([C]12)[O];199.1477:[C]1[C]C(=[C][C]C2([C])[C][C][C](C(=[C])[C])[C]12)[C];200.1528:[C]1[C]C(=[C][C]C2([C])[C][C][C](C(=[C])[C])[C]12)[C];201.1633:[C]1[C]C(=[C][C]C2([C])[C][C][C](C(=[C])[C])[C]12)[C];217.1594:[C]1[C]C(=[C][C]C2([C])[C][C][C](C(=[C])[C])[C]12)[C]=O 234.161979944 CNP0369606 C15H22O2 43.0179:[C2H3O]+;59.0481:[C3H5O+H]+H+;79.055:[C6H8-H]+;81.0702:[C6H8]+H+;93.0707:[C7H11-2H]+;95.0492:[C6H8O-H]+;95.0865:[C7H12-H]+;97.1022:[C7H12]+H+;105.0697:[C8H11-2H]+;106.0406:[C7H8O-2H]+;107.0859:[C8H11]+;111.0827:[C7H11O]+;119.0852:[C9H12-H]+;121.1013:[C9H13]+;123.1178:[C9H13+H]+H+;125.0952:[C8H13O]+;133.1007:[C10H14-H]+;135.08:[C9H12O-H]+;136.1213:[C10H15]+H+;137.0939:[C9H12O]+H+;145.1008:[C11H15-2H]+;147.1185:[C11H16-H]+;159.1169:[C12H17-2H]+;160.1199:[C12H18-2H]+;173.1335:[C13H19-2H]+;174.1391:[C13H19-H]+;175.1121:[C12H15O]+;175.1487:[C13H19]+;177.1282:[C12H15O+H]+H+;193.1595:[C13H18O+2H]+H+;199.1477:[C15H20-H]+;200.1528:[C15H20]+;201.1633:[C15H20]+H+;217.1594:[C15H20O]+H+ UHFFFAOYSA PCZBIBVQEWVBFK 465.0714248290148 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0697_93.2;106.0406_27.3;107.0859_233.1;111.0827_32.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;145.1008_36.6;147.1185_44.0;159.1169_999.0;160.1199_159.8;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 34 63 722 722_CNP0369606 0.8206347730088532 0.6325888058897444 InChI=1S/C15H22O2/c1-2-3-4-5-6-7-8-9-13-10-14(16)12-15(17)11-13/h7-8,10-12,16-17H,2-6,9H2,1H3 1224.0;1572.0;796.0;1672.0;1572.0;1572.0;1572.0;796.0;696.0;708.0;1672.0;708.0;1572.0;1772.0;1672.0;1572.0;1572.0;1772.0;1672.0;1572.0;1324.0;1572.0;1672.0;1784.0;1684.0;808.0;1684.0;1584.0;808.0;1584.0;1572.0;1224.0;720.0;820.0;920.0;360.0 2 43.0179:[c]([c])[O];79.055:[C]([C])=[C][C][c][c];81.0702:[C]([C])[C][C][C]=[C];91.0546:[C]([C])=[C][C]c([c])[c];92.0576:[C]([C])=[C][C]c([c])[c];93.0707:[C]([C])[C]=[C][C][c][c];95.0492:[C](=[C])[C][c][c][c][O];95.0865:[C]([C])[C][C][C][C]=[C];97.1022:[C]([C])[C][C][C][C]=[C];105.0445:c1([C])[c][c][c]c([c]1)[O];105.0697:[C]([C])[C]=[C][C]c([c])[c];106.0406:c1([C])[c][c][c]c([c]1)[O];107.0859:[C]([C])[C][C]=[C][C][c][c];111.0827:[C]([C])=[C][C][c][c][c][O];119.0852:[C]([C])[C][C]=[C][C]c([c])[c];121.1013:[C]([C])[C][C][C]=[C][C][c][c];123.1178:[C]([C])[C][C][C][C]=[C][C][c];125.0952:[C]([C])[C]=[C][C][c][c][c][O];133.1007:[C]([C])[C][C][C]=[C][C]c([c])[c];135.08:[C]([C])[C]=[C][C][c][c]c([c])[O];136.1213:[C]([C])[C][C][C][C][C]=[C][C][c];137.0939:[C]([C])[C][C]=[C][C][c][c][c][O];147.1185:[C]([C])[C][C][C][C]=[C][C]c([c])[c];159.1169:[C]([C])[C][C][C][C][C]=[C][C][c][c][c];160.1199:[C]([C])[C][C][C][C][C]=[C][C][c][c][c];161.0953:[C]([C])[C]=[C][C]c1[c][c][c]c([c]1)[O];173.1335:[C]([C])[C][C][C][C][C]=[C][C][c][c][c][c];174.1391:[C]([C])[C][C][C][C][C]=[C][C][c][c][c][c];175.1121:[C]([C])[C][C]=[C][C]c1[c][c][c]c([c]1)[O];175.1487:[C]([C])[C][C][C][C][C]=[C][C][c][c][c][c];177.1282:[C]([C])[C][C][C][C]=[C][C][c][c]c([c])[O];193.1595:[C]([C])[C][C][C][C][C]=[C][C][c][c]c([c])[O];199.1477:[C]([C])[C][C][C][C][C]=[C][C]c1[c][c][c][c][c]1;200.1528:[C]([C])[C][C][C][C][C]=[C][C]c1[c][c][c][c][c]1;201.1633:[C]([C])[C][C][C][C][C]=[C][C]c1[c][c][c][c][c]1;217.1594:[C]([C])[C][C][C][C][C]=[C][C]c1[c][c][c]c([c]1)[O] 234.161979944 CNP0233218 C15H22O2 43.0179:[C2H2O]+H+;79.055:[C6H7]+;81.0702:[C6H10-H]+;91.0546:[C7H8-H]+;92.0576:[C7H8]+;93.0707:[C7H9]+;95.0492:[C6H6O]+H+;95.0865:[C7H12-H]+;97.1022:[C7H12]+H+;105.0445:[C7H5O]+;105.0697:[C8H10-H]+;106.0406:[C7H5O]+H+;107.0859:[C8H11]+;111.0827:[C7H8O+2H]+H+;119.0852:[C9H12-H]+;121.1013:[C9H13]+;123.1178:[C9H14]+H+;125.0952:[C8H10O+2H]+H+;133.1007:[C10H14-H]+;135.08:[C9H11O]+;136.1213:[C10H17-H]+;137.0939:[C9H12O]+H+;147.1185:[C11H16-H]+;159.1169:[C12H17-2H]+;160.1199:[C12H17-H]+;161.0953:[C11H11O+H]+H+;173.1335:[C13H18-H]+;174.1391:[C13H18]+;175.1121:[C12H13O+H]+H+;175.1487:[C13H18]+H+;177.1282:[C12H17O]+;193.1595:[C13H20O]+H+;199.1477:[C15H18]+H+;200.1528:[C15H18+H]+H+;201.1633:[C15H18+2H]+H+;217.1594:[C15H20O]+H+ UHFFFAOYSA VKWFGJNPZKSIEL 463.7223930887118 43.0179_37.3;79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0445_28.6;105.0697_93.2;106.0406_27.3;107.0859_233.1;111.0827_32.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;147.1185_44.0;159.1169_999.0;160.1199_159.8;161.0953_32.6;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 36 63 722 722_CNP0233218 0.8314172435018973 0.6321740413208641 InChI=1S/C15H22O2/c1-10-8-11(13(17)12(16)9-10)15(4)7-5-6-14(15,2)3/h8-9,16-17H,5-7H2,1-4H3 1224.0;1920.0;1244.0;2020.0;1920.0;1920.0;1572.0;796.0;696.0;708.0;708.0;1672.0;1920.0;1772.0;1572.0;1224.0;2020.0;1684.0;1256.0;1224.0;1572.0;1784.0;1584.0;1772.0;1672.0;1056.0;1684.0;1584.0;1056.0;1324.0;1256.0;1224.0;720.0;820.0;920.0;360.0 2 43.0179:[c]([c])[O];79.055:[c]([C])[c][c][C][C];81.0702:C([C])([C])([C])[C][C];91.0546:c([C])([c][c][C][C])[c];92.0576:c([C])([c][c][C][C])[c];93.0707:c([C])([c][c][C][C])[c];95.0492:c([C])([c][c][c][O])[c];95.0865:[C]1[C][C][C]([C])[C]1[C];97.1022:[C]1[C][C][C]([C])[C]1[C];105.0445:c1([C])[c][c]c([c][c]1)[O];106.0406:c1([C])[c][c]c([c][c]1)[O];107.0859:[C]1[C][C]C([C])([c])[C]1[C];111.0827:[c]([c][C]([C])[C]([C])[C])[O];119.0852:[C]1[C][C]C([C])([c][c])[C]1[C];121.1013:[C]1[C][C]C([C])([c][c])[C]1[C];123.1178:[C]1[C][C]C([C])([c])C1([C])[C];125.0952:c([c])([c][O])[C]([C])[C]([C])[C];133.1007:[C]1[C][C]C([C])([c][c])C1([C])[C];135.08:c1([C])[c]c(c([c][c]1)[O])[C][C];136.1213:[C]1[C][C]C([C])([c][c])C1([C])[C];137.0939:[C]1[C][C]C([C])([c][c][O])[C]1[C];145.1008:[C]1[C][C]C([C])(c([c])[c])C1([C])[C];147.1185:[C]1[C][C]C([C])(c([c])[c])C1([C])[C];159.1169:[C]1[C][C]C([C])([c][c][c][c])C1([C])[C];160.1199:[C]1[C][C]C([C])([c][c][c][c])C1([C])[C];161.0953:[C]([C])[C]([C])c1[c]c([C])[c][c]c1[O];173.1335:[C]1[C][C]C([C])(c([c][c][C])[c])C1([C])[C];174.1391:[C]1[C][C]C([C])(c([c][c][C])[c])C1([C])[C];175.1121:c1([C])[c]c(c([c][c]1)[O])[C]([C])[C]([C])[C];175.1487:[C]1[C][C]C([C])([c][c]c([C])[c])C1([C])[C];177.1282:c1([C])[c]c(c([c][c]1)[O])[C]([C])[C]([C])[C];193.1595:[C]1[C][C]C([C])(c([c][c][C])[c][O])C1([C])[C];199.1477:[C]1[C][C]C([C])(c2[c]c([C])[c][c][c]2)C1([C])[C];200.1528:[C]1[C][C]C([C])(c2[c]c([C])[c][c][c]2)C1([C])[C];201.1633:[C]1[C][C]C([C])(c2[c]c([C])[c][c][c]2)C1([C])[C];217.1594:[C]1[C][C]C([C])(c2[c]c([C])[c][c]c2[O])C1([C])[C] 234.161979944 CNP0169505 C15H22O2 43.0179:[C2H2O]+H+;79.055:[C6H7]+;81.0702:[C6H11-2H]+;91.0546:[C7H8-H]+;92.0576:[C7H8]+;93.0707:[C7H8]+H+;95.0492:[C6H6O]+H+;95.0865:[C7H12-H]+;97.1022:[C7H12]+H+;105.0445:[C7H5O]+;106.0406:[C7H5O]+H+;107.0859:[C8H12-H]+;111.0827:[C7H10O]+H+;119.0852:[C9H13-2H]+;121.1013:[C9H13]+;123.1178:[C9H15]+;125.0952:[C8H11O+H]+H+;133.1007:[C10H14-H]+;135.08:[C9H8O+2H]+H+;136.1213:[C10H16]+;137.0939:[C9H13O]+;145.1008:[C11H15-2H]+;147.1185:[C11H15]+;159.1169:[C12H17-2H]+;160.1199:[C12H17-H]+;161.0953:[C11H12O]+H+;173.1335:[C13H18-H]+;174.1391:[C13H18]+;175.1121:[C12H14O]+H+;175.1487:[C13H20-H]+;177.1282:[C12H14O+2H]+H+;193.1595:[C13H20O]+H+;199.1477:[C15H18]+H+;200.1528:[C15H18+H]+H+;201.1633:[C15H18+2H]+H+;217.1594:[C15H20O]+H+ UHFFFAOYSA GPNWEPCCGRBHED 463.4183478437456 43.0179_37.3;79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0445_28.6;106.0406_27.3;107.0859_233.1;111.0827_32.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;145.1008_36.6;147.1185_44.0;159.1169_999.0;160.1199_159.8;161.0953_32.6;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 36 63 722 722_CNP0169505 0.8302054475785422 0.6316463764389901 InChI=1S/C15H22O2/c1-10-7-5-6-8-11(2)13(16)15(17)12(10)9-14(15,3)4/h6,8,11-12,17H,1,5,7,9H2,2-4H3 1144.0;796.0;696.0;1244.0;1144.0;1044.0;796.0;1144.0;1492.0;1156.0;1256.0;796.0;696.0;1156.0;1044.0;1144.0;696.0;1156.0;796.0;1044.0;696.0;1520.0;1320.0;1256.0;1156.0;1056.0;1056.0;1056.0;796.0;1144.0;1203.0;1103.0;1103.0;360.0 2 43.0179:[C]([C])=O;79.055:[C]([C][C][C]=[C])=[C];81.0702:[C]([C][C][C]=[C])=[C];91.0546:[C]([C][C][C]=[C])=[C][C];92.0576:[C]([C][C][C]=[C])=[C][C];93.0707:[C]([C][C][C]=[C])=[C][C];95.0492:[C]([C])=[C][C]([C])[C]=O;95.0865:[C]([C][C][C]=[C])=[C][C];97.1022:[C](=[C])[C][C][C]([C])[C];105.0697:[C](=[C])[C]1[C]C([C])([C])[C]1;106.0406:[C]1[C]C([C])([C])[C]1[C]=O;107.0859:[C]([C][C][C]=[C])=[C][C][C];111.0827:[C]([C][C])=[C][C]([C])[C]=O;119.0852:C(=[C])([C])[C]1[C]C([C])([C])[C]1;121.1013:[C]([C][C]C(=[C])[C])=[C][C][C];123.1178:[C]([C][C]C(=[C])[C])=[C][C][C];125.0952:[C](=[C])[C]1[C]C([C])([C])[C]1[O];133.1007:[C]([C])C(=[C])[C]1[C]C([C])([C])[C]1;135.08:[C]([C][C][C]=[C])=[C][C]([C])[C]=O;136.1213:[C]([C][C]C(=[C])[C][C])=[C][C][C];137.0939:[C]([C][C][C]=[C])=[C][C]([C])[C]=O;145.1008:[C][C][C]C(=[C])[C]1[C]C([C])([C])[C]1;147.1185:[C][C][C]C(=[C])[C]1[C]C([C])([C])[C]1;158.107:[C]([C][C]C(=[C])[C]1[C]C([C])([C])[C]1)=[C];159.1169:[C]([C][C]C(=[C])[C]1[C]C([C])([C])[C]1)=[C];160.1199:[C]([C][C]C(=[C])[C]1[C]C([C])([C])[C]1)=[C];161.0953:[C]=1[C][C]C(=[C])[C][C]C([C]([C])[C]1)=O;175.1121:[C]=1[C][C]C(=[C])[C]([C])[C]C([C]([C])[C]1)=O;177.1282:[C]([C][C]C(=[C])[C]1[C]C([C])([C])[C]1[O])=[C];193.1595:[C]([C][C]C(=[C])[C]1[C]C([C])([C])[C]1[O])=[C][C];199.1477:[C]=1[C][C]C(=[C])[C]2[C]C([C])([C])[C]2[C][C]([C])[C]1;200.1528:[C]=1[C][C]C(=[C])[C]2[C]C([C])([C])[C]2[C][C]([C])[C]1;201.1633:[C]=1[C][C]C(=[C])[C]2[C]C([C])([C])[C]2[C][C]([C])[C]1;217.1594:[C]=1[C][C]C(=[C])[C]2[C]C([C])([C])[C]2C([C]([C])[C]1)=O 234.161979944 CNP0170605 C15H22O2 43.0179:[C2HO+H]+H+;79.055:[C6H8-H]+;81.0702:[C6H8]+H+;91.0546:[C7H9-2H]+;92.0576:[C7H9-H]+;93.0707:[C7H9]+;95.0492:[C6H8O-H]+;95.0865:[C7H9+H]+H+;97.1022:[C7H11+H]+H+;105.0697:[C8H10-H]+;106.0406:[C7H8O-2H]+;107.0859:[C8H12-H]+;111.0827:[C7H10O]+H+;119.0852:[C9H12-H]+;121.1013:[C9H13]+;123.1178:[C9H13+H]+H+;125.0952:[C8H12O]+H+;133.1007:[C10H14-H]+;135.08:[C9H12O-H]+;136.1213:[C10H15]+H+;137.0939:[C9H12O]+H+;145.1008:[C11H15-2H]+;147.1185:[C11H15]+;158.107:[C12H16-2H]+;159.1169:[C12H16-H]+;160.1199:[C12H16]+;161.0953:[C11H12O]+H+;175.1121:[C12H14O]+H+;177.1282:[C12H18O-H]+;193.1595:[C13H19O+H]+H+;199.1477:[C15H20-H]+;200.1528:[C15H20]+;201.1633:[C15H20]+H+;217.1594:[C15H20O]+H+ UHFFFAOYSA HHZXYLJYXOHNNF 463.0315404587693 43.0179_37.3;79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0697_93.2;106.0406_27.3;107.0859_233.1;111.0827_32.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;145.1008_36.6;147.1185_44.0;158.107_39.3;159.1169_999.0;160.1199_159.8;161.0953_32.6;175.1121_36.0;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 34 63 722 722_CNP0170605 0.8188120927863031 0.631617698586606 InChI=1S/C15H22O2/c1-8(2)11-6-5-9(3)12-7-10(4)14(16)15(17)13(11)12/h7-9,11,16-17H,5-6H2,1-4H3 1672.0;2020.0;1572.0;1772.0;1672.0;1572.0;2020.0;1244.0;1044.0;1056.0;1672.0;1156.0;1572.0;1920.0;1772.0;1572.0;1672.0;1772.0;1772.0;1572.0;1256.0;1224.0;1672.0;1784.0;1584.0;1784.0;1684.0;1584.0;1056.0;808.0;1324.0;1256.0;1572.0;720.0;820.0;920.0;360.0 2 43.0179:[c]([c])[O];79.055:[C]([C])[c][c][c][C];81.0702:[C][C][C]([C])[c][c];91.0546:[C]1[C][C]([C])[c][c][C]1;92.0576:[C]1[C][C]([C])[c][c][C]1;93.0707:[C]1[C][C]([C])[c][c][C]1;95.0492:[c]([C])[c][c][c][c][O];95.0865:[C]([C][C][C])[C][C][C];97.1022:[C]([C][C][C])[C][C][C];105.0445:c1([C])[c][c][c]c([c]1)[O];105.0697:[C]1[C][C]([C])c([c])[c][C]1;106.0406:c1([C])[c][c][c]c([c]1)[O];107.0859:[C]1[C][C]([C])c([c])[c][C]1;111.0827:[C]([C])([C])[C]([C])[c][c][O];119.0852:[C]1[C][C]([C])[c][c][C]1[C][C];121.1013:[C]1[C][C]([C])[c][c][C]1[C][C];123.1178:[C]1[C][C]([C])[c][c][C]1[C][C];125.0952:[C]1[C][C]([C])[c]c([C]1)[c][O];131.0851:[C]1[C][C]([C])c([c][c][C])[c][C]1;133.1007:[C]1[C][C]([C])c([c][c][C])[c][C]1;135.08:[C]([C])c1[c]c([C])[c]c([c]1)[O];136.1213:[C]1[C][C]([C])[c][c][C]1[C]([C])[C];137.0939:[C]1[C][C]([C])c([c])c([C]1)[c][O];145.1008:[C]1[C][C]([C])[c]c([C]1[C]([C])[C])[c];147.1185:[C]1[C][C]([C])[c]c([C]1[C]([C])[C])[c];158.107:[C]1[C][C]([C])c([c])c([C]1[C]([C])[C])[c];159.1169:[C]1[C][C]([C])c([c])c([C]1[C]([C])[C])[c];160.1199:[C]1[C][C]([C])c([c])c([C]1[C]([C])[C])[c];161.0953:[C]([C])([C])[C]c1[c][c]c([C])[c]c1[O];175.1121:[C]1[C][C]([C])c2[c]c([C])[c]c(c2[C]1)[O];175.1487:[C]1[C][C]([C])c([c][c][C])[c][C]1[C]([C])[C];177.1282:[C]([C])([C])[C]([C])c1[c][c]c([C])[c]c1[O];193.1595:[C]([C][C]([C])[c][c]c([C])[c][O])[C][C]([C])[C];199.1477:[C]1[C][C]([C])c2[c]c([C])[c][c]c2[C]1[C]([C])[C];200.1528:[C]1[C][C]([C])c2[c]c([C])[c][c]c2[C]1[C]([C])[C];201.1633:[C]1[C][C]([C])c2[c]c([C])[c][c]c2[C]1[C]([C])[C];217.1594:[C]1[C][C]([C])c2[c]c([C])[c]c(c2[C]1[C]([C])[C])[O] 234.161979944 CNP0171791 C15H22O2 43.0179:[C2HO+H]+H+;79.055:[C6H8-H]+;81.0702:[C6H9]+;91.0546:[C7H9-2H]+;92.0576:[C7H9-H]+;93.0707:[C7H9]+;95.0492:[C6H5O+H]+H+;95.0865:[C7H13-2H]+;97.1022:[C7H13]+;105.0445:[C7H4O]+H+;105.0697:[C8H10-H]+;106.0406:[C7H4O+H]+H+;107.0859:[C8H10]+H+;111.0827:[C7H11O]+;119.0852:[C9H13-2H]+;121.1013:[C9H13]+;123.1178:[C9H13+H]+H+;125.0952:[C8H10O+2H]+H+;131.0851:[C10H13-2H]+;133.1007:[C10H13]+;135.08:[C9H8O+2H]+H+;136.1213:[C10H16]+;137.0939:[C9H11O+H]+H+;145.1008:[C11H15-2H]+;147.1185:[C11H15]+;158.107:[C12H16-2H]+;159.1169:[C12H16-H]+;160.1199:[C12H16]+;161.0953:[C11H12O]+H+;175.1121:[C12H13O+H]+H+;175.1487:[C13H20-H]+;177.1282:[C12H14O+2H]+H+;193.1595:[C13H21O]+;199.1477:[C15H18]+H+;200.1528:[C15H18+H]+H+;201.1633:[C15H18+2H]+H+;217.1594:[C15H20O]+H+ UHFFFAOYSA RCPQXHOVRANRPD 463.0105180154185 43.0179_37.3;79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0445_28.6;105.0697_93.2;106.0406_27.3;107.0859_233.1;111.0827_32.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;131.0851_93.2;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;145.1008_36.6;147.1185_44.0;158.107_39.3;159.1169_999.0;160.1199_159.8;161.0953_32.6;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 37 63 722 722_CNP0171791 0.82807908468 0.6300658796922055 InChI=1S/C15H22O2/c1-9-11(16)5-10-6-15(17)8-13(2,3)7-12(15)14(9,10)4/h5,9,12,17H,6-8H2,1-4H3 1060.0;1592.0;1856.0;1492.0;1539.0;1256.0;1156.0;1144.0;1056.0;1256.0;1244.0;1539.0;1144.0;1156.0;796.0;1492.0;796.0;1492.0;1392.0;1520.0;1320.0;1256.0;1156.0;1056.0;1056.0;1520.0;1420.0;1056.0;1320.0;796.0;960.0;1203.0;1103.0;1103.0;360.0 2 43.0179:[C]([C])=O;59.0481:[C]([C])([C])[O];79.055:[C]([C])[C]([C])[C][C];81.0702:[C]([C])[C]([C])[C][C];91.0546:[C]1([C])[C][C]=[C][C]1[C];92.0576:[C]1[C]C([C])([C])[C][C]1;93.0707:[C]1[C]C([C])([C])[C][C]1;95.0492:[C]1=[C]C([C][C]1[C])=O;95.0865:[C]1[C]C([C])([C])[C][C]1;97.1022:[C]1[C]C([C])([C])[C][C]1;105.0445:C1(=[C]C([C][C]1[C])=O)[C];105.0697:[C]1([C])[C][C]=C([C])[C]1[C];106.0406:C1(=[C]C([C][C]1[C])=O)[C];107.0859:[C]1[C]C([C])([C])[C][C]1[C];111.0827:[C]1[C]C([C])([C])[C][C]1[O];123.1178:[C]([C])[C]([C])[C][C][C]([C])[C];125.0952:[C]1[C]C([C])([C])[C]C1([C])[O];135.08:[C]([C])C1([C])C(=[C])[C][C]([C]1)[O];137.0939:[C]([C])C1([C])C(=[C])[C][C]([C]1)[O];145.1008:[C]1[C][C]2[C]C([C])([C])[C][C]2[C]1[C];147.1185:[C]1[C][C]2[C]C([C])([C])[C][C]2[C]1[C];158.107:C1(=[C])[C][C]2[C]C([C])([C])[C][C]2[C]1[C];159.1169:C1(=[C])[C][C]2[C]C([C])([C])[C][C]2[C]1[C];160.1199:C1(=[C])[C][C]2[C]C([C])([C])[C][C]2[C]1[C];161.0953:[C]1([C])C([C]=C2[C][C]([C])[C]C12[C])=O;173.1335:[C]([C])C1([C])[C][C][C]2[C]C([C])([C])[C][C]12;174.1391:[C]([C])C1([C])[C][C][C]2[C]C([C])([C])[C][C]12;175.1121:[C]1([C])C([C]=C2[C][C]([C])[C]([C])C12[C])=O;175.1487:[C]([C])C1([C])[C][C][C]2[C]C([C])([C])[C][C]12;177.1282:C1(=[C])[C]C2([C]C([C])([C])[C][C]2[C]1[C])[O];193.1595:[C]([C])C1([C])[C][C]C2([C]C([C])([C])[C][C]12)[O];199.1477:[C]1([C])[C][C]=C2[C][C]3[C]C([C])([C])[C][C]3C12[C];200.1528:[C]1([C])[C][C]=C2[C][C]3[C]C([C])([C])[C][C]3C12[C];201.1633:[C]1([C])[C][C]=C2[C][C]3[C]C([C])([C])[C][C]3C12[C];217.1594:[C]1([C])C([C]=C2[C][C]3[C]C([C])([C])[C][C]3C12[C])=O 234.161979944 CNP0334893 C15H22O2 43.0179:[C2HO+H]+H+;59.0481:[C3H4O+2H]+H+;79.055:[C6H9-2H]+;81.0702:[C6H10-H]+;91.0546:[C7H8-H]+;92.0576:[C7H10-2H]+;93.0707:[C7H10-H]+;95.0492:[C6H5O+H]+H+;95.0865:[C7H10]+H+;97.1022:[C7H10+2H]+H+;105.0445:[C7H7O-2H]+;105.0697:[C8H10-H]+;106.0406:[C7H7O-H]+;107.0859:[C8H12-H]+;111.0827:[C7H12O-H]+;123.1178:[C9H16-H]+;125.0952:[C8H14O-H]+;135.08:[C9H12O-H]+;137.0939:[C9H12O]+H+;145.1008:[C11H15-2H]+;147.1185:[C11H15]+;158.107:[C12H16-2H]+;159.1169:[C12H16-H]+;160.1199:[C12H16]+;161.0953:[C11H12O]+H+;173.1335:[C13H19-2H]+;174.1391:[C13H19-H]+;175.1121:[C12H14O]+H+;175.1487:[C13H19]+;177.1282:[C12H18O-H]+;193.1595:[C13H21O]+;199.1477:[C15H20-H]+;200.1528:[C15H20]+;201.1633:[C15H20]+H+;217.1594:[C15H20O]+H+ UHFFFAOYSA GKTPXFQABNVYRS 461.8729494010964 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0445_28.6;105.0697_93.2;106.0406_27.3;107.0859_233.1;111.0827_32.6;123.1178_86.6;125.0952_73.3;135.08_34.6;137.0939_28.6;145.1008_36.6;147.1185_44.0;158.107_39.3;159.1169_999.0;160.1199_159.8;161.0953_32.6;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 35 63 722 722_CNP0334893 0.8183899004606943 0.6276199603078663 InChI=1S/C15H22O2/c1-10-8-13(17)11(9-12(10)16)15(4)7-5-6-14(15,2)3/h8-9,16-17H,5-7H2,1-4H3 1224.0;2120.0;1244.0;2120.0;2020.0;1572.0;796.0;696.0;708.0;708.0;1672.0;1920.0;1772.0;1572.0;1224.0;2020.0;1684.0;1256.0;1224.0;1572.0;1784.0;1584.0;1784.0;1684.0;1584.0;1056.0;1684.0;1584.0;1056.0;1584.0;1256.0;1224.0;720.0;820.0;920.0;360.0 2 43.0179:[c]([c])[O];79.055:[C]([C])([C])[C]([C])[c];81.0702:C([C])([C])([C])[C][C];92.0576:[c]([c])[C]([C])[C]([C])[C];93.0707:[c]([c])[C]([C])[C]([C])[C];95.0492:[c]([C])[c]c([c][c])[O];95.0865:[C]1[C][C][C]([C])[C]1[C];97.1022:[C]1[C][C][C]([C])[C]1[C];105.0445:c1([C])[c]c([c][c][c]1)[O];106.0406:c1([C])[c]c([c][c][c]1)[O];107.0859:[C]1[C][C]C([C])([c])[C]1[C];111.0827:[c]([c][C]([C])[C]([C])[C])[O];119.0852:[C]1[C][C]C([C])([c][c])[C]1[C];121.1013:[C]1[C][C]C([C])([c][c])[C]1[C];123.1178:[C]1[C][C]C([C])([c])C1([C])[C];125.0952:c([c])([c][C]([C])[C]([C])[C])[O];133.1007:[C]1[C][C]C([C])([c][c])C1([C])[C];135.08:c1([C])[c]c(c([c][c]1)[C][C])[O];136.1213:[C]1[C][C]C([C])([c][c])C1([C])[C];137.0939:[C]1[C][C]C([C])([c][c][O])[C]1[C];145.1008:[C]1[C][C]C([C])([c][c][c])C1([C])[C];147.1185:[C]1[C][C]C([C])([c][c][c])C1([C])[C];158.107:[C]1[C][C]C([C])(c([c])[c][c])C1([C])[C];159.1169:[C]1[C][C]C([C])(c([c])[c][c])C1([C])[C];160.1199:[C]1[C][C]C([C])(c([c])[c][c])C1([C])[C];161.0953:[C]([C])[C]([C])c1[c][c]c([C])[c]c1[O];173.1335:[C]1[C][C]C([C])([c][c][c][c][C])C1([C])[C];174.1391:[C]1[C][C]C([C])([c][c][c][c][C])C1([C])[C];175.1121:c1([C])[c]c(c([c][c]1)[C]([C])[C]([C])[C])[O];175.1487:[C]1[C][C]C([C])([c][c][c][c][C])C1([C])[C];177.1282:c1([C])[c]c(c([c][c]1)[C]([C])[C]([C])[C])[O];193.1595:[C]1[C][C]C([C])([c][c]c([c][C])[O])C1([C])[C];199.1477:[C]1[C][C]C([C])(c2[c][c]c([C])[c][c]2)C1([C])[C];200.1528:[C]1[C][C]C([C])(c2[c][c]c([C])[c][c]2)C1([C])[C];201.1633:[C]1[C][C]C([C])(c2[c][c]c([C])[c][c]2)C1([C])[C];217.1594:[C]1[C][C]C([C])(c2[c][c]c([C])[c]c2[O])C1([C])[C] 234.161979944 CNP0112488 C15H22O2 43.0179:[C2H2O]+H+;79.055:[C6H9-2H]+;81.0702:[C6H11-2H]+;92.0576:[C7H10-2H]+;93.0707:[C7H10-H]+;95.0492:[C6H6O]+H+;95.0865:[C7H12-H]+;97.1022:[C7H12]+H+;105.0445:[C7H5O]+;106.0406:[C7H5O]+H+;107.0859:[C8H12-H]+;111.0827:[C7H10O]+H+;119.0852:[C9H13-2H]+;121.1013:[C9H13]+;123.1178:[C9H15]+;125.0952:[C8H11O+H]+H+;133.1007:[C10H14-H]+;135.08:[C9H8O+2H]+H+;136.1213:[C10H16]+;137.0939:[C9H13O]+;145.1008:[C11H15-2H]+;147.1185:[C11H15]+;158.107:[C12H16-2H]+;159.1169:[C12H16-H]+;160.1199:[C12H16]+;161.0953:[C11H12O]+H+;173.1335:[C13H18-H]+;174.1391:[C13H18]+;175.1121:[C12H14O]+H+;175.1487:[C13H18]+H+;177.1282:[C12H14O+2H]+H+;193.1595:[C13H20O]+H+;199.1477:[C15H18]+H+;200.1528:[C15H18+H]+H+;201.1633:[C15H18+2H]+H+;217.1594:[C15H20O]+H+ UHFFFAOYSA GDVVPXPJALHXQC 460.0799559436599 43.0179_37.3;79.055_58.6;81.0702_35.3;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0445_28.6;106.0406_27.3;107.0859_233.1;111.0827_32.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;145.1008_36.6;147.1185_44.0;158.107_39.3;159.1169_999.0;160.1199_159.8;161.0953_32.6;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 36 63 722 722_CNP0112488 0.8281471879429307 0.6269417783930141 InChI=1S/C15H22O2/c1-8(2)10-6-12(17)15(3)11-5-4-9(7-16)14(15)13(10)11/h4,7-8,10-14,17H,5-6H2,1-3H3 796.0;1144.0;1256.0;1056.0;1392.0;1492.0;1392.0;1244.0;1856.0;1044.0;1492.0;1144.0;1656.0;1539.0;1439.0;1639.0;1656.0;1144.0;696.0;1044.0;1156.0;1244.0;1144.0;796.0;1244.0;1144.0;808.0;1044.0;1144.0;896.0;1203.0;1103.0;1103.0;360.0 2 43.0179:[C]([C])[O];59.0481:[C][C][C][O];79.055:[C]([C])([C])[C][C][C];81.0702:[C]([C])([C])[C][C][C];95.0492:C(=[C])([C]=O)[C][C][C];95.0865:[C]([C])([C])[C][C][C][C];97.1022:[C]([C])([C])[C][C][C][C];103.0562:[C]1[C]=[C][C]2[C][C]1[C]2[C];105.0445:[C]([C]=O)[C]1[C][C][C]1[C];105.0697:[C]1[C]=[C][C]2[C][C]1[C]2[C];106.0406:C(=[C])([C]=O)[C][C][C][C];107.0859:[C]1[C]=[C][C]2[C][C]1[C]2[C];111.0827:[C]([C])[C][C]([C])[C]([C])[O];117.0696:[C]1[C]=C([C])[C]2[C][C]1[C]2[C];119.0852:[C]1[C]=C([C])[C]2[C][C]1[C]2[C];121.1013:[C]1[C]=C([C])[C]2[C][C]1[C]2[C];123.1178:[C]([C])[C][C][C]([C])[C]([C])[C];125.0952:[C]1[C][C](C2([C])[C][C]1[C]2)[O];135.08:[C]1[C]=C([C]=O)[C]2[C][C]1[C]2[C];137.0939:[C]1[C][C](C2([C])[C]([C])[C]1[C]2)[O];147.1185:[C]([C])([C])[C]1[C][C]C2([C])[C][C]1[C]2;159.1169:[C]1[C]=[C][C]2[C]([C][C]([C])[C])[C]1[C]2[C];160.1199:[C]1[C]=[C][C]2[C]([C][C]([C])[C])[C]1[C]2[C];161.0953:[C]1[C]=[C][C]2[C]3[C][C][C](C2([C])[C]13)[O];173.1335:[C]1[C]=[C][C]2[C]([C]([C])[C]([C])[C])[C]1[C]2[C];174.1391:[C]1[C]=[C][C]2[C]([C]([C])[C]([C])[C])[C]1[C]2[C];175.1121:[C]1[C]=C([C]=O)[C]2[C]3[C][C][C]C2([C])[C]13;175.1487:[C]1[C]=[C][C]2[C]([C]([C])[C]([C])[C])[C]1[C]2[C];177.1282:[C]1[C]=C([C]=O)[C]2[C]([C][C][C])[C]1[C]2[C];193.1595:[C]1[C]=[C][C]2[C]3[C]([C][C](C2([C])[C]13)[O])[C][C];199.1477:[C]1[C]=C([C])[C]2[C]3[C]([C][C]C2([C])[C]13)[C]([C])[C];200.1528:[C]1[C]=C([C])[C]2[C]3[C]([C][C]C2([C])[C]13)[C]([C])[C];201.1633:[C]1[C]=C([C])[C]2[C]3[C]([C][C]C2([C])[C]13)[C]([C])[C];217.1594:[C]1[C]=C([C]=O)[C]2[C]3[C]([C][C]C2([C])[C]13)[C]([C])[C] 234.161979944 CNP0166120 C15H22O2 43.0179:[C2H4O-H]+;59.0481:[C3H5O+H]+H+;79.055:[C6H9-2H]+;81.0702:[C6H9]+;95.0492:[C6H6O]+H+;95.0865:[C7H12-H]+;97.1022:[C7H12]+H+;103.0562:[C8H9-2H]+;105.0445:[C7H7O-2H]+;105.0697:[C8H9]+;106.0406:[C7H7O-H]+;107.0859:[C8H9+H]+H+;111.0827:[C7H11O]+;117.0696:[C9H10-H]+;119.0852:[C9H10]+H+;121.1013:[C9H10+2H]+H+;123.1178:[C9H15]+;125.0952:[C8H11O+H]+H+;135.08:[C9H10O]+H+;137.0939:[C9H13O]+;147.1185:[C11H16-H]+;159.1169:[C12H17-2H]+;160.1199:[C12H17-H]+;161.0953:[C11H14O-H]+;173.1335:[C13H19-2H]+;174.1391:[C13H19-H]+;175.1121:[C12H13O+H]+H+;175.1487:[C13H19]+;177.1282:[C12H15O+H]+H+;193.1595:[C13H18O+2H]+H+;199.1477:[C15H20-H]+;200.1528:[C15H20]+;201.1633:[C15H20]+H+;217.1594:[C15H20O]+H+ UHFFFAOYSA CQSJUZJHBVNZEX 459.5828112936492 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;95.0492_49.3;95.0865_86.6;97.1022_46.6;103.0562_34.6;105.0445_28.6;105.0697_93.2;106.0406_27.3;107.0859_233.1;111.0827_32.6;117.0696_86.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;135.08_34.6;137.0939_28.6;147.1185_44.0;159.1169_999.0;160.1199_159.8;161.0953_32.6;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 34 63 722 722_CNP0166120 0.816478339758585 0.6242715782379986 InChI=1S/C15H22O2/c1-10(2)15(16)8-7-11(3)13-9-12(17-4)5-6-14(13)15/h5-6,9-11,16H,7-8H2,1-4H3 1044.0;1144.0;2020.0;1156.0;2120.0;2020.0;1920.0;1572.0;2020.0;1056.0;796.0;1256.0;696.0;1920.0;1244.0;1156.0;1056.0;1256.0;2020.0;1572.0;1256.0;1156.0;1056.0;1256.0;696.0;1684.0;1572.0;1784.0;1584.0;1784.0;1684.0;1584.0;796.0;1784.0;1584.0;1584.0;808.0;1684.0;1256.0;1324.0;360.0 2 43.0179:[C]([C])[O];59.0481:[C]([C])[C][O];79.055:[C][C][C]([C])[c][c];81.0702:[C]([C])[C][C]([C])[C];91.0546:[C][C][C]([C])[c][c][c];92.0576:[C][C][C]([C])[c][c][c];93.0707:[C][C][C]([C])[c][c][c];95.0492:[c]([c]c([c])O[C])[c];95.0865:[C][C][C]([C])[c][c][c];103.0562:[c]1[c][c][c]c([C][C])[c]1;105.0445:[c]1[c]c([c][c][c]1)O[C];105.0697:[c]1[c][c][c]c([C][C])[c]1;106.0406:[c]1[c]c([c][c][c]1)O[C];107.0859:[C][C][C]([C])c([c])[c][c];111.0827:[C]([C][C][C])[C]([C][C])[O];115.054:[c]1[c][c][c]c([C]([C])[C])[c]1;117.0696:[c]1[c][c][c]c([C]([C])[C])[c]1;119.0852:[c]1[c][c][c]c([C]([C])[C])[c]1;121.1013:[c]([c])[c]c([c])[C]([C])[C][C];125.0952:[C]([C])C([C]([C])[C])([c][c])[O];128.0619:[c]1[c][c][c]c([C]([C])[C][C])[c]1;129.0699:[c]1[c][c][c]c([C]([C])[C][C])[c]1;131.0851:[c]1[c][c][c]c([C]([C])[C][C])[c]1;133.1007:[c]1[c][c][c]c([C]([C])[C][C])[c]1;135.08:[c]1[c]c([c]c([C][C])[c]1)O[C];136.1213:[C]1[C][C]([C])[c][c][C]1[C]([C])[C];137.0939:[C]1[C][C]([C])[c][c]C1([C][C])[O];145.1008:[C]1[C][C]([C])[c]c([c])[C]1[C]([C])[C];147.1185:[C]1[C][C]([C])[c]c([c])[C]1[C]([C])[C];158.107:[C]1[C][C]([C])c([c])c([c])[C]1[C]([C])[C];159.1169:[C]1[C][C]([C])c([c])c([c])[C]1[C]([C])[C];160.1199:[C]1[C][C]([C])c([c])c([c])[C]1[C]([C])[C];161.0953:[c]1[c]c([c]c([C]([C])[C][C])[c]1)O[C];171.1167:[c]([c])c1c([c])[C]([C])[C][C][C]1[C]([C])[C];173.1335:[c]([c])c1c([c])[C]([C])[C][C][C]1[C]([C])[C];174.1391:[c]([c])c1c([c])[C]([C])[C][C][C]1[C]([C])[C];175.1121:[c]1[c]c([c]c2[C]([C])[C][C][C]c12)O[C];175.1487:[c]([c])c1c([c])[C]([C])[C][C][C]1[C]([C])[C];177.1282:[c]1[c]c([c][c]c1[C]([C])[C]([C])[C])O[C];193.1595:[c]([c])c1c([c])[C]([C])[C][C]C1([C]([C])[C])[O];217.1594:[c]1[c]c([c]c2[C]([C])[C][C][C]([C]([C])[C])c12)O[C] 234.161979944 CNP0430159 C15H22O2 43.0179:[C2H3O]+;59.0481:[C3H5O+H]+H+;79.055:[C6H8-H]+;81.0702:[C6H10-H]+;91.0546:[C7H9-2H]+;92.0576:[C7H9-H]+;93.0707:[C7H9]+;95.0492:[C6H6O]+H+;95.0865:[C7H9+H]+H+;103.0562:[C8H6]+H+;105.0445:[C7H6O-H]+;105.0697:[C8H6+2H]+H+;106.0406:[C7H6O]+;107.0859:[C8H10]+H+;111.0827:[C7H13O-2H]+;115.054:[C9H8-H]+;117.0696:[C9H8]+H+;119.0852:[C9H8+2H]+H+;121.1013:[C9H11+H]+H+;125.0952:[C8H13O]+;128.0619:[C10H10-2H]+;129.0699:[C10H10-H]+;131.0851:[C10H10]+H+;133.1007:[C10H10+2H]+H+;135.08:[C9H10O]+H+;136.1213:[C10H14+H]+H+;137.0939:[C9H13O]+;145.1008:[C11H15-2H]+;147.1185:[C11H15]+;158.107:[C12H16-2H]+;159.1169:[C12H16-H]+;160.1199:[C12H16]+;161.0953:[C11H14O-H]+;171.1167:[C13H17-2H]+;173.1335:[C13H17]+;174.1391:[C13H17]+H+;175.1121:[C12H13O+H]+H+;175.1487:[C13H17+H]+H+;177.1282:[C12H14O+2H]+H+;193.1595:[C13H19O+H]+H+;217.1594:[C15H20O]+H+ UHFFFAOYSA IYMCQDHMNUZFGW 457.6254076937419 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;103.0562_34.6;105.0445_28.6;105.0697_93.2;106.0406_27.3;107.0859_233.1;111.0827_32.6;115.054_79.9;117.0696_86.6;119.0852_193.1;121.1013_46.0;125.0952_73.3;128.0619_51.3;129.0699_133.2;131.0851_93.2;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;145.1008_36.6;147.1185_44.0;158.107_39.3;159.1169_999.0;160.1199_159.8;161.0953_32.6;171.1167_42.0;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;217.1594_50.0 41 63 722 722_CNP0430159 0.8248080088492785 0.6223139286303134 InChI=1S/C15H22O2/c1-8(2)11-6-5-9(3)13-12(11)7-10(4)14(16)15(13)17/h7-9,11,16-17H,5-6H2,1-4H3 1672.0;1572.0;1772.0;1672.0;1572.0;2020.0;1244.0;1044.0;1056.0;1672.0;1156.0;1572.0;1772.0;1572.0;1672.0;1772.0;1772.0;1572.0;1256.0;1224.0;1672.0;1784.0;1584.0;1784.0;1684.0;1584.0;1056.0;808.0;1324.0;1256.0;1572.0;720.0;820.0;920.0;360.0 2 43.0179:[c]([c])[O];81.0702:[C]([C])([C])[C][c][c];91.0546:[C]1[C][C]([C])[c][c][C]1;92.0576:[C]1[C][C]([C])[c][c][C]1;93.0707:[C]1[C][C]([C])[c][c][C]1;95.0492:[c]([C])[c][c][c][c][O];95.0865:[C]([C][C][C])[C][C][C];97.1022:[C]([C][C][C])[C][C][C];105.0445:c1([C])[c][c][c]c([c]1)[O];105.0697:[C]1[C][C]([C])[c]c([c])[C]1;106.0406:c1([C])[c][c][c]c([c]1)[O];107.0859:[C]1[C][C]([C])[c]c([c])[C]1;119.0852:[C]1[C][C]([C])[c][c][C]1[C][C];121.1013:[C]1[C][C]([C])[c][c][C]1[C][C];123.1178:[C]1[C][C]([C])[c][c][C]1[C][C];125.0952:[C]1[C][C]([C])c([c][C]1)[c][O];131.0851:[C]1[C][C]([C])[c]c([c][c][C])[C]1;133.1007:[C]1[C][C]([C])[c]c([c][c][C])[C]1;135.08:[C]([C])c1[c][c]c([C])[c]c1[O];136.1213:[C]1[C][C]([C])[c][c][C]1[C]([C])[C];137.0939:[C]1[C][C]([C])c(c([c])[C]1)[c][O];145.1008:[C]1[C][C]([C])c([c][C]1[C]([C])[C])[c];147.1185:[C]1[C][C]([C])c([c][C]1[C]([C])[C])[c];158.107:[C]1[C][C]([C])c(c([c])[C]1[C]([C])[C])[c];159.1169:[C]1[C][C]([C])c(c([c])[C]1[C]([C])[C])[c];160.1199:[C]1[C][C]([C])c(c([c])[C]1[C]([C])[C])[c];161.0953:[C][C][C]([C])c1[c][c]c([C])[c]c1[O];175.1121:[C]1[C][C]([C])c2c([c]c([C])[c]c2[O])[C]1;175.1487:[C]1[C][C]([C])[c]c([c][c][C])[C]1[C]([C])[C];177.1282:[C]([C])([C])[C]([C])c1[c]c([C])[c]c([c]1)[O];193.1595:[C]([C][C][C])[C]([C]([C])[C])[c][c]c([C])[c][O];199.1477:[C]1[C][C]([C])c2c([c]c([C])[c][c]2)[C]1[C]([C])[C];200.1528:[C]1[C][C]([C])c2c([c]c([C])[c][c]2)[C]1[C]([C])[C];201.1633:[C]1[C][C]([C])c2c([c]c([C])[c][c]2)[C]1[C]([C])[C];217.1594:[C]1[C][C]([C])c2c([c]c([C])[c]c2[O])[C]1[C]([C])[C] 234.161979944 CNP0191834 C15H22O2 43.0179:[C2HO+H]+H+;81.0702:[C6H9]+;91.0546:[C7H9-2H]+;92.0576:[C7H9-H]+;93.0707:[C7H9]+;95.0492:[C6H5O+H]+H+;95.0865:[C7H13-2H]+;97.1022:[C7H13]+;105.0445:[C7H4O]+H+;105.0697:[C8H10-H]+;106.0406:[C7H4O+H]+H+;107.0859:[C8H10]+H+;119.0852:[C9H13-2H]+;121.1013:[C9H13]+;123.1178:[C9H13+H]+H+;125.0952:[C8H10O+2H]+H+;131.0851:[C10H13-2H]+;133.1007:[C10H13]+;135.08:[C9H8O+2H]+H+;136.1213:[C10H16]+;137.0939:[C9H11O+H]+H+;145.1008:[C11H15-2H]+;147.1185:[C11H15]+;158.107:[C12H16-2H]+;159.1169:[C12H16-H]+;160.1199:[C12H16]+;161.0953:[C11H12O]+H+;175.1121:[C12H13O+H]+H+;175.1487:[C13H20-H]+;177.1282:[C12H14O+2H]+H+;193.1595:[C13H21O]+;199.1477:[C15H18]+H+;200.1528:[C15H18+H]+H+;201.1633:[C15H18+2H]+H+;217.1594:[C15H20O]+H+ UHFFFAOYSA CGMRLDYEJWKTEX 456.1903428420519 43.0179_37.3;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0445_28.6;105.0697_93.2;106.0406_27.3;107.0859_233.1;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;131.0851_93.2;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;145.1008_36.6;147.1185_44.0;158.107_39.3;159.1169_999.0;160.1199_159.8;161.0953_32.6;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 35 63 722 722_CNP0191834 0.8234787063046262 0.6209981653504396 InChI=1S/C15H22O2/c1-8(2)11-6-5-9(3)13-12(16)7-10(4)15(17)14(11)13/h7-9,11,16-17H,5-6H2,1-4H3 1224.0;2020.0;1920.0;1772.0;1672.0;1572.0;1672.0;1244.0;1044.0;1056.0;1156.0;2020.0;1572.0;1772.0;1572.0;1672.0;1572.0;1256.0;1224.0;1672.0;1784.0;1584.0;1784.0;1684.0;1584.0;1056.0;1684.0;1584.0;808.0;1584.0;1256.0;1224.0;720.0;820.0;920.0;360.0 2 43.0179:[c]([c])[O];79.055:[C]([C])([C])[C][c][c];81.0702:[C]([C])([C])[C][c][c];91.0546:[C]1[C][C]([C])[c][c][C]1;92.0576:[C]1[C][C]([C])[c][c][C]1;93.0707:[C]1[C][C]([C])[c][c][C]1;95.0492:[C]([C])([C])[c]c([c])[O];95.0865:[C]([C][C][C])[C][C][C];97.1022:[C]([C][C][C])[C][C][C];105.0445:c1([C])[c][c][c][c]c1[O];106.0406:c1([C])[c][c][c][c]c1[O];107.0859:[C]([C])([C])[C][c][c][C][C];111.0827:[C][C][C]([C])[c]c([c])[O];119.0852:[C]1[C][C]([C])[c][c][C]1[C][C];121.1013:[C]1[C][C]([C])[c][c][C]1[C][C];123.1178:[C]1[C][C]([C])[c][c][C]1[C][C];125.0952:[C]([C])([C])[C][c]c([c][C])[O];135.08:[C]([C])c1[c][c]c([C])c([c]1)[O];136.1213:[C]1[C][C]([C])[c][c][C]1[C]([C])[C];137.0939:[C]1[C][C]([C])c(c([c])[O])[c][C]1;145.1008:[C]1[C][C]([C])c([c])[c][C]1[C]([C])[C];147.1185:[C]1[C][C]([C])c([c])[c][C]1[C]([C])[C];158.107:[C]1[C][C]([C])c([c][c])[c][C]1[C]([C])[C];159.1169:[C]1[C][C]([C])c([c][c])[c][C]1[C]([C])[C];160.1199:[C]1[C][C]([C])c([c][c])[c][C]1[C]([C])[C];161.0953:[C]([C])([C])[C]c1[c][c][c]c([C])c1[O];173.1335:[C]1[C][C]([C])[c]c([C]1[C]([C])[C])[c][c][C];174.1391:[C]1[C][C]([C])[c]c([C]1[C]([C])[C])[c][c][C];175.1121:[C]1[C][C]([C])c2[c][c]c([C])c(c2[C]1)[O];175.1487:[C]1[C][C]([C])[c]c([C]1[C]([C])[C])[c][c][C];177.1282:[C]([C])([C])[C]([C])c1[c][c][c]c([C])c1[O];193.1595:[C]1[C][C]([C])[c]c([C]1[C]([C])[C])c([c][C])[O];199.1477:[C]1[C][C]([C])c2[c][c]c([C])[c]c2[C]1[C]([C])[C];200.1528:[C]1[C][C]([C])c2[c][c]c([C])[c]c2[C]1[C]([C])[C];201.1633:[C]1[C][C]([C])c2[c][c]c([C])[c]c2[C]1[C]([C])[C];217.1594:[C]1[C][C]([C])c2[c][c]c([C])c(c2[C]1[C]([C])[C])[O] 234.161979944 CNP0194212 C15H22O2 43.0179:[C2H2O]+H+;79.055:[C6H8-H]+;81.0702:[C6H8]+H+;91.0546:[C7H9-2H]+;92.0576:[C7H9-H]+;93.0707:[C7H9]+;95.0492:[C6H8O-H]+;95.0865:[C7H13-2H]+;97.1022:[C7H13]+;105.0445:[C7H4O]+H+;106.0406:[C7H4O+H]+H+;107.0859:[C8H12-H]+;111.0827:[C7H10O]+H+;119.0852:[C9H13-2H]+;121.1013:[C9H13]+;123.1178:[C9H13+H]+H+;125.0952:[C8H12O]+H+;135.08:[C9H8O+2H]+H+;136.1213:[C10H16]+;137.0939:[C9H11O+H]+H+;145.1008:[C11H15-2H]+;147.1185:[C11H15]+;158.107:[C12H16-2H]+;159.1169:[C12H16-H]+;160.1199:[C12H16]+;161.0953:[C11H12O]+H+;173.1335:[C13H18-H]+;174.1391:[C13H18]+;175.1121:[C12H13O+H]+H+;175.1487:[C13H18]+H+;177.1282:[C12H14O+2H]+H+;193.1595:[C13H20O]+H+;199.1477:[C15H18]+H+;200.1528:[C15H18+H]+H+;201.1633:[C15H18+2H]+H+;217.1594:[C15H20O]+H+ UHFFFAOYSA RWBUVZSVRZNNSN 455.2258159784708 43.0179_37.3;79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0445_28.6;106.0406_27.3;107.0859_233.1;111.0827_32.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;135.08_34.6;136.1213_32.0;137.0939_28.6;145.1008_36.6;147.1185_44.0;158.107_39.3;159.1169_999.0;160.1199_159.8;161.0953_32.6;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 36 63 722 722_CNP0194212 0.8232404038858595 0.6206354077043085 InChI=1S/C15H22O2/c1-8-11(16)7-15(4)12(8)9-5-14(2,3)6-10(9)13(15)17/h9-10,13,17H,5-7H2,1-4H3 696.0;1492.0;1244.0;1044.0;1539.0;1439.0;1439.0;1144.0;796.0;696.0;1256.0;1056.0;1044.0;1492.0;1392.0;796.0;1392.0;1392.0;1392.0;1520.0;1320.0;1520.0;1420.0;1056.0;1156.0;1056.0;1056.0;1056.0;1044.0;696.0;1203.0;1103.0;1103.0;360.0 2 43.0179:[C]([C])=O;59.0481:[C]([C])[C][O];79.055:[C]1[C][C]([C])[C][C]1;81.0702:[C]1[C][C]([C])[C][C]1;91.0546:C=1([C])[C][C][C]([C])[C]1;92.0576:C=1([C])[C][C][C]([C])[C]1;93.0707:C=1([C])[C][C][C]([C])[C]1;95.0492:C1([C][C]([C])[C]=[C]1)=O;95.0865:[C]1[C]C([C])([C])[C][C]1;97.1022:[C]1[C]C([C])([C])[C][C]1;105.0697:[C]1[C]C([C])([C])[C][C]1[C];107.0859:[C]1[C]C([C])([C])[C][C]1[C];111.0827:[C]1[C][C]([C])[C][C]1[C][O];121.1013:[C]([C])=[C][C][C]C([C])([C])[C];123.1178:[C]([C])=[C][C][C]C([C])([C])[C];125.0952:[C]1[C]C([C])([C])[C][C]1[C][O];135.08:C=1([C])C([C][C]([C])C1[C][C])=O;136.1213:[C]([C])=[C][C][C][C]C([C])([C])[C];137.0939:[C]([C])=C1[C][C][C](C1([C])[C])[O];145.1008:[C]12[C]C([C])([C])[C][C]1[C][C]([C])[C]2;147.1185:[C]12[C]C([C])([C])[C][C]1[C][C]([C])[C]2;159.1169:[C]12[C]C([C])([C])[C][C]1[C]C([C])([C])[C]2;160.1199:[C]12[C]C([C])([C])[C][C]1[C]C([C])([C])[C]2;161.0953:C=1([C])C([C]C2([C])C1[C][C]([C])[C]2)=O;173.1335:[C]([C])=C1[C]2[C]C([C])([C])[C][C]2[C][C]1[C];174.1391:[C]([C])=C1[C]2[C]C([C])([C])[C][C]2[C][C]1[C];175.1121:C=1([C])C([C]C2([C])C1[C]([C])[C]([C])[C]2)=O;175.1487:[C]([C])=C1[C]2[C]C([C])([C])[C][C]2[C][C]1[C];177.1282:[C]12[C]C([C])([C])[C][C]1[C]([C]([C])C2=[C])[O];193.1595:[C]([C])=C1[C]2[C]C([C])([C])[C][C]2[C]([C]1[C])[O];199.1477:C=1([C])[C][C]C2([C])C1[C]3[C]C([C])([C])[C][C]3[C]2;200.1528:C=1([C])[C][C]C2([C])C1[C]3[C]C([C])([C])[C][C]3[C]2;201.1633:C=1([C])[C][C]C2([C])C1[C]3[C]C([C])([C])[C][C]3[C]2;217.1594:C=1([C])C([C]C2([C])C1[C]3[C]C([C])([C])[C][C]3[C]2)=O 234.161979944 CNP0245285 C15H22O2 43.0179:[C2H2O]+H+;59.0481:[C3H5O+H]+H+;79.055:[C6H9-2H]+;81.0702:[C6H9]+;91.0546:[C7H8-H]+;92.0576:[C7H8]+;93.0707:[C7H8]+H+;95.0492:[C6H5O+H]+H+;95.0865:[C7H12-H]+;97.1022:[C7H12]+H+;105.0697:[C8H11-2H]+;107.0859:[C8H11]+;111.0827:[C7H11O]+;121.1013:[C9H14-H]+;123.1178:[C9H14]+H+;125.0952:[C8H14O-H]+;135.08:[C9H10O]+H+;136.1213:[C10H15]+H+;137.0939:[C9H12O]+H+;145.1008:[C11H15-2H]+;147.1185:[C11H15]+;159.1169:[C12H17-2H]+;160.1199:[C12H17-H]+;161.0953:[C11H12O]+H+;173.1335:[C13H18-H]+;174.1391:[C13H18]+;175.1121:[C12H14O]+H+;175.1487:[C13H18]+H+;177.1282:[C12H17O]+;193.1595:[C13H20O]+H+;199.1477:[C15H20-H]+;200.1528:[C15H20]+;201.1633:[C15H20]+H+;217.1594:[C15H20O]+H+ UHFFFAOYSA MCUHUORHNRBSNW 454.9598946687528 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0697_93.2;107.0859_233.1;111.0827_32.6;121.1013_46.0;123.1178_86.6;125.0952_73.3;135.08_34.6;136.1213_32.0;137.0939_28.6;145.1008_36.6;147.1185_44.0;159.1169_999.0;160.1199_159.8;161.0953_32.6;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 34 63 722 722_CNP0245285 0.813690314293936 0.620559300999957 InChI=1S/C15H22O2/c1-8-5-6-10-13(14(10,3)4)12-9(2)11(16)7-15(8,12)17/h8,10,13,17H,5-7H2,1-4H3 696.0;1492.0;1244.0;796.0;1856.0;1492.0;1256.0;796.0;696.0;1592.0;1244.0;1492.0;1592.0;1392.0;796.0;1639.0;1056.0;1044.0;1256.0;1520.0;1320.0;1520.0;1420.0;1056.0;1156.0;1056.0;1056.0;1056.0;1044.0;696.0;1203.0;1103.0;1103.0;360.0 2 43.0179:[C]([C])=O;59.0481:[C]([C])[C][O];79.055:[C]([C])[C]1[C][C]1[C];81.0702:[C]1([C])[C]C1([C])[C];92.0576:[C]1([C])[C]([C])C1([C])[C];93.0707:[C]([C])=[C][C][C]([C])[C];95.0492:C=1([C])C([C][C][C]1)=O;95.0865:[C]([C])[C]1[C]C1([C])[C];97.1022:[C]([C])[C]1[C]C1([C])[C];105.0697:[C]([C])=[C][C]1[C]C1([C])[C];107.0859:[C]([C][C])[C]1[C]C1([C])[C];111.0827:[C]([C][C]([C])[C]([C])[O])[C];119.0852:[C]([C])=[C][C]1[C]([C])C1([C])[C];121.1013:[C]([C])=[C][C]1[C]([C])C1([C])[C];123.1178:[C]([C][C][C])[C]1[C]C1([C])[C];125.0952:[C]([C])C1([C][C]C([C])=[C]1)[O];135.08:[C]([C])([C])[C]1[C]C(C([C])=[C]1)=O;136.1213:[C]([C])[C]1[C]([C]=[C][C])C1([C])[C];137.0939:[C]([C])([C])[C]1[C]C(C([C])=[C]1)=O;145.1008:[C]1[C][C]([C])[C][C][C]2[C]1C2([C])[C];147.1185:[C]1[C][C]([C])[C][C][C]2[C]1C2([C])[C];159.1169:[C]1[C][C]([C])[C]([C])[C][C]2[C]1C2([C])[C];160.1199:[C]1[C][C]([C])[C]([C])[C][C]2[C]1C2([C])[C];161.0953:C=1([C])C([C][C]C1[C]2[C]C2([C])[C])=O;173.1335:[C]1[C][C]([C])[C]C(=[C][C])[C]2[C]1C2([C])[C];174.1391:[C]1[C][C]([C])[C]C(=[C][C])[C]2[C]1C2([C])[C];175.1121:C=1([C])C([C][C]C1[C]2[C]([C])C2([C])[C])=O;175.1487:[C]1[C][C]([C])[C]C(=[C][C])[C]2[C]1C2([C])[C];177.1282:[C]1[C][C][C](C(=[C][C])[C]2[C]1C2([C])[C])[O];193.1595:[C]1[C][C]([C])[C](C(=[C][C])[C]2[C]1C2([C])[C])[O];199.1477:[C]1[C][C]([C])[C]2[C][C]C([C])=C2[C]3[C]1C3([C])[C];200.1528:[C]1[C][C]([C])[C]2[C][C]C([C])=C2[C]3[C]1C3([C])[C];201.1633:[C]1[C][C]([C])[C]2[C][C]C([C])=C2[C]3[C]1C3([C])[C];217.1594:[C]1[C][C]([C])[C]2[C]C(C([C])=C2[C]3[C]1C3([C])[C])=O 234.161979944 CNP0300782 C15H22O2 43.0179:[C2H2O]+H+;59.0481:[C3H5O+H]+H+;79.055:[C6H9-2H]+;81.0702:[C6H10-H]+;92.0576:[C7H10-2H]+;93.0707:[C7H10-H]+;95.0492:[C6H4O+2H]+H+;95.0865:[C7H12-H]+;97.1022:[C7H12]+H+;105.0697:[C8H11-2H]+;107.0859:[C8H13-2H]+;111.0827:[C7H12O-H]+;119.0852:[C9H13-2H]+;121.1013:[C9H13]+;123.1178:[C9H16-H]+;125.0952:[C8H10O+2H]+H+;135.08:[C9H10O]+H+;136.1213:[C10H15]+H+;137.0939:[C9H10O+2H]+H+;145.1008:[C11H15-2H]+;147.1185:[C11H15]+;159.1169:[C12H17-2H]+;160.1199:[C12H17-H]+;161.0953:[C11H12O]+H+;173.1335:[C13H18-H]+;174.1391:[C13H18]+;175.1121:[C12H14O]+H+;175.1487:[C13H18]+H+;177.1282:[C12H17O]+;193.1595:[C13H20O]+H+;199.1477:[C15H20-H]+;200.1528:[C15H20]+;201.1633:[C15H20]+H+;217.1594:[C15H20O]+H+ UHFFFAOYSA ZBZKCPGSZOLGGP 454.9041042678741 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0697_93.2;107.0859_233.1;111.0827_32.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;135.08_34.6;136.1213_32.0;137.0939_28.6;145.1008_36.6;147.1185_44.0;159.1169_999.0;160.1199_159.8;161.0953_32.6;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 34 63 722 722_CNP0300782 0.8136892404868272 0.6193272602857914 InChI=1S/C15H22O2/c1-10-6-7-11(13(17)12(10)16)15(4)9-5-8-14(15,2)3/h6-7,16-17H,5,8-9H2,1-4H3 1672.0;2120.0;1244.0;2020.0;1920.0;1920.0;1572.0;796.0;696.0;708.0;2120.0;708.0;1672.0;1920.0;1772.0;1572.0;1224.0;2020.0;1672.0;1256.0;1224.0;1572.0;1784.0;1584.0;1784.0;1684.0;1584.0;1056.0;1056.0;1324.0;1256.0;1772.0;720.0;820.0;920.0;360.0 2 43.0179:[c]([c])[O];79.055:[C]([C])([C])[C]([C])[c];81.0702:C([C])([C])([C])[C][C];91.0546:[c]([c][c][C])[c][C][C];92.0576:[c]([c][c][C])[c][C][C];93.0707:[c]([c][c][C])[c][C][C];95.0492:[c]([c][c][C])[c][c][O];95.0865:[C]1[C][C][C]([C])[C]1[C];97.1022:[C]1[C][C][C]([C])[C]1[C];105.0445:[c]1[c]c([C])[c]c([c]1)[O];105.0697:[c]([c])[c][C]([C])[C]([C])[C];106.0406:[c]1[c]c([C])[c]c([c]1)[O];107.0859:[C]1[C][C]C([C])([c])[C]1[C];111.0827:[c]([c][C]([C])[C]([C])[C])[O];119.0852:[C]1[C][C]C([C])([c][c])[C]1[C];121.1013:[C]1[C][C]C([C])([c][c])[C]1[C];123.1178:[C]1[C][C]C([C])([c])C1([C])[C];125.0952:c([c])([c][O])[C]([C])[C]([C])[C];133.1007:[c]([c])[c]C1([C])[C][C][C][C]1[C];135.08:[c]1[c]c([C])[c]c(c1[C][C])[O];136.1213:[C]1[C][C]C([C])([c][c])C1([C])[C];137.0939:[C]1[C][C]C([C])([c][c][O])[C]1[C];145.1008:[C]1[C][C]C([C])(c([c])[c])C1([C])[C];147.1185:[C]1[C][C]C([C])(c([c])[c])C1([C])[C];158.107:[c]([c])c([c])C1([C])[C][C][C]C1([C])[C];159.1169:[c]([c])c([c])C1([C])[C][C][C]C1([C])[C];160.1199:[c]([c])c([c])C1([C])[C][C][C]C1([C])[C];161.0953:[c]1[c]c([C])[c]c(c1[C]([C])[C][C])[O];175.1121:[c]1[c]c([C])[c]c(c1[C]([C])[C]([C])[C])[O];175.1487:[c]([c][c][C])[c]C1([C])[C][C][C]C1([C])[C];177.1282:[c]1[c]c([C])[c]c(c1[C]([C])[C]([C])[C])[O];193.1595:[c]([c][c])c([c][O])C1([C])[C][C][C]C1([C])[C];199.1477:[c]1[c]c([C])[c][c]c1C2([C])[C][C][C]C2([C])[C];200.1528:[c]1[c]c([C])[c][c]c1C2([C])[C][C][C]C2([C])[C];201.1633:[c]1[c]c([C])[c][c]c1C2([C])[C][C][C]C2([C])[C];217.1594:[c]1[c]c([C])[c]c(c1C2([C])[C][C][C]C2([C])[C])[O] 234.161979944 CNP0107080 C15H22O2 43.0179:[C2HO+H]+H+;79.055:[C6H9-2H]+;81.0702:[C6H11-2H]+;91.0546:[C7H8-H]+;92.0576:[C7H8]+;93.0707:[C7H8]+H+;95.0492:[C6H6O]+H+;95.0865:[C7H12-H]+;97.1022:[C7H12]+H+;105.0445:[C7H5O]+;105.0697:[C8H11-2H]+;106.0406:[C7H5O]+H+;107.0859:[C8H12-H]+;111.0827:[C7H10O]+H+;119.0852:[C9H13-2H]+;121.1013:[C9H13]+;123.1178:[C9H15]+;125.0952:[C8H11O+H]+H+;133.1007:[C10H14-H]+;135.08:[C9H8O+2H]+H+;136.1213:[C10H16]+;137.0939:[C9H13O]+;145.1008:[C11H15-2H]+;147.1185:[C11H15]+;158.107:[C12H16-2H]+;159.1169:[C12H16-H]+;160.1199:[C12H16]+;161.0953:[C11H12O]+H+;175.1121:[C12H14O]+H+;175.1487:[C13H20-H]+;177.1282:[C12H14O+2H]+H+;193.1595:[C13H18O+2H]+H+;199.1477:[C15H18]+H+;200.1528:[C15H18+H]+H+;201.1633:[C15H18+2H]+H+;217.1594:[C15H20O]+H+ UHFFFAOYSA GVYYOVVPKOYDIT 454.00095065049067 43.0179_37.3;79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0445_28.6;105.0697_93.2;106.0406_27.3;107.0859_233.1;111.0827_32.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;145.1008_36.6;147.1185_44.0;158.107_39.3;159.1169_999.0;160.1199_159.8;161.0953_32.6;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 36 63 722 722_CNP0107080 0.8238845755625516 0.6162173788822664 InChI=1S/C15H22O2/c1-10(2)6-5-7-11(3)8-13-14(16)9-12(4)15(13)17/h6,8-9,13-14,16H,5,7H2,1-4H3 960.0;1508.0;1160.0;960.0;1508.0;1160.0;808.0;960.0;1060.0;1072.0;972.0;796.0;1044.0;1244.0;1044.0;348.0;1144.0;808.0;696.0;1044.0;1156.0;1520.0;1420.0;708.0;1903.0;1803.0;972.0;1703.0;1056.0;1060.0;1303.0;1203.0;1103.0;360.0 2 43.0179:[C]([C])[O];59.0481:[C]([C])[C][O];79.055:[C][C][C]C([C])=[C];81.0702:[C][C][C]C([C])=[C];92.0576:[C][C][C]C([C])=[C][C];93.0707:[C]([C][C][C][C])=[C][C];95.0492:C1([C])=[C][C][C]C1=O;95.0865:[C]([C][C][C][C])=[C][C];97.1022:[C]([C][C][C][C])=[C][C];105.0445:C1([C])=[C][C][C]([C])C1=O;106.0406:C1([C])=[C][C][C]([C])C1=O;107.0859:[C]([C][C]C([C])=[C])=[C][C];111.0827:[C]([C])C([C])=[C][C][C][O];119.0852:[C]([C][C]C([C])=[C][C])=[C][C];121.1013:[C]([C][C]C([C])=[C][C])=[C][C];123.1178:[C]([C][C]C([C])=[C])=C([C])[C];125.0952:[C]([C])=[C][C][C]([C]=[C][C])[O];135.08:[C]([C])=[C][C]1[C][C]=C([C])C1=O;136.1213:[C]([C][C]C([C])=[C][C])=C([C])[C];137.0939:C([C])([C])=[C][C][C]([C]=[C][C])[O];147.1185:[C]([C][C]C([C])=[C][C][C])=C([C])[C];159.1169:[C]([C][C]C([C])=[C][C][C][C])=C([C])[C];160.1199:[C]([C][C]C([C])=[C][C][C][C])=C([C])[C];161.0953:[C]([C])C([C])=[C][C]1[C][C]=C([C])C1=O;173.1335:[C]([C][C]C([C])=[C][C][C][C][C])=C([C])[C];174.1391:[C]([C][C]C([C])=[C][C][C][C][C])=C([C])[C];175.1121:[C][C][C]C([C])=[C][C]1[C][C]=C([C])C1=O;175.1487:[C]([C][C]C([C])=[C][C][C][C][C])=C([C])[C];177.1282:[C]([C][C]C([C])=[C][C]([C])[C]=O)=C([C])[C];193.1595:[C]([C][C]C([C])=[C][C]C([C][C])=O)=C([C])[C];199.1477:[C]([C][C]C([C])=[C][C]1[C][C]=C([C])[C]1)=C([C])[C];200.1528:[C]([C][C]C([C])=[C][C]1[C][C]=C([C])[C]1)=C([C])[C];201.1633:[C]([C][C]C([C])=[C][C]1[C][C]=C([C])[C]1)=C([C])[C];217.1594:[C]([C][C]C([C])=[C][C]1[C][C]=C([C])C1=O)=C([C])[C] 234.161979944 CNP0372090 C15H22O2 43.0179:[C2H3O]+;59.0481:[C3H4O+2H]+H+;79.055:[C6H9-2H]+;81.0702:[C6H9]+;92.0576:[C7H10-2H]+;93.0707:[C7H11-2H]+;95.0492:[C6H5O+H]+H+;95.0865:[C7H11]+;97.1022:[C7H11+H]+H+;105.0445:[C7H6O-H]+;106.0406:[C7H6O]+;107.0859:[C8H12-H]+;111.0827:[C7H11O]+;119.0852:[C9H13-2H]+;121.1013:[C9H13]+;123.1178:[C9H15]+;125.0952:[C8H11O+H]+H+;135.08:[C9H9O+H]+H+;136.1213:[C10H16]+;137.0939:[C9H13O]+;147.1185:[C11H16-H]+;159.1169:[C12H17-2H]+;160.1199:[C12H17-H]+;161.0953:[C11H13O]+;173.1335:[C13H19-2H]+;174.1391:[C13H19-H]+;175.1121:[C12H14O]+H+;175.1487:[C13H19]+;177.1282:[C12H16O]+H+;193.1595:[C13H19O+H]+H+;199.1477:[C15H21-2H]+;200.1528:[C15H21-H]+;201.1633:[C15H21]+;217.1594:[C15H20O]+H+ UHFFFAOYSA IRYFKBHIOJHFLA 451.7212365087958 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0445_28.6;106.0406_27.3;107.0859_233.1;111.0827_32.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;135.08_34.6;136.1213_32.0;137.0939_28.6;147.1185_44.0;159.1169_999.0;160.1199_159.8;161.0953_32.6;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 34 63 722 722_CNP0372090 0.812054502762536 0.6142934451463649 InChI=1S/C15H22O2/c1-12(2)6-4-7-13(3)8-5-9-14-10-15(16)17-11-14/h6,8,10H,4-5,7,9,11H2,1-3H3 1072.0;1520.0;1160.0;796.0;1244.0;1144.0;1044.0;1068.0;796.0;696.0;1244.0;1532.0;796.0;1320.0;1244.0;796.0;348.0;1156.0;1256.0;1056.0;448.0;1056.0;1408.0;1244.0;1144.0;1268.0;1256.0;1156.0;1432.0;796.0;1332.0;972.0;1663.0;1563.0;820.0 2 43.0179:[C]([C])=O;59.0481:[C]([C])[C][O];79.055:[C][C][C]C([C])=[C];81.0702:[C]([C])C([C])=[C][C];91.0546:[C]([C][C][C]=[C])=[C][C];92.0576:[C]([C][C][C]=[C])=[C][C];93.0707:[C]([C][C][C]=[C])=[C][C];95.0492:[C]([C])C(=[C][C]=O)[C];95.0865:[C]([C])C([C])=[C][C][C];97.1022:[C]([C])C([C])=[C][C][C];105.0697:[C]([C][C][C]=[C])=C([C])[C];106.0406:[C][C][C]C(=[C][C]=O)[C];107.0859:[C]([C][C]C([C])=[C])=[C][C];111.0827:[C]([C][C][C][C][O])=[C][C];119.0852:[C]([C])C([C])=[C][C][C][C]=[C];121.1013:[C]([C][C]C([C])=[C][C])=[C][C];123.1178:[C]([C][C]C([C])=[C])=C([C])[C];125.0952:[C]([C][C]C(=[C])[C][O])=[C][C];133.1007:[C]([C])C([C])=[C][C][C]C(=[C])[C];135.08:[C]([C][C][C]=[C][C]=O)=C([C])[C];136.1213:[C]([C][C]C([C])=[C][C])=C([C])[C];137.0939:[C]([C][C]C(=[C])[C][O])=C([C])[C];147.1185:[C]([C][C]C([C])=[C][C][C][C])=[C][C];159.1169:[C]([C][C]C([C])=[C][C][C][C]=[C])=[C][C];160.1199:[C]([C][C]C([C])=[C][C][C][C]=[C])=[C][C];161.0953:[C]([C])C([C])=[C][C][C]C(=[C][C]=O)[C];173.1335:[C]([C][C]C([C])=[C][C][C]C(=[C])[C])=[C][C];174.1391:[C]([C][C]C([C])=[C][C][C]C(=[C])[C])=[C][C];175.1121:[C][C][C]C([C])=[C][C][C]C(=[C][C]=O)[C];175.1487:[C]([C][C]C([C])=[C][C][C][C]=[C])=C([C])[C];177.1282:[C][C][C]C([C])=[C][C][C]C(=[C][C]=O)[C];193.1595:[C]([C][C]C([C])=[C][C][C][C][C][O])=C([C])[C];200.1528:[C]([C][C]C([C])=[C][C][C]C(=[C][C])[C])=C([C])[C];201.1633:[C]([C][C]C([C])=[C][C][C]C(=[C][C])[C])=C([C])[C];217.1594:[C]([C][C]C([C])=[C][C][C]C(=[C][C]=O)[C])=C([C])[C] 234.161979944 CNP0258996 C15H22O2 43.0179:[C2HO+H]+H+;59.0481:[C3H4O+2H]+H+;79.055:[C6H9-2H]+;81.0702:[C6H10-H]+;91.0546:[C7H9-2H]+;92.0576:[C7H9-H]+;93.0707:[C7H9]+;95.0492:[C6H7O]+;95.0865:[C7H12-H]+;97.1022:[C7H12]+H+;105.0697:[C8H11-2H]+;106.0406:[C7H8O-2H]+;107.0859:[C8H12-H]+;111.0827:[C7H10O]+H+;119.0852:[C9H13-2H]+;121.1013:[C9H14-H]+;123.1178:[C9H15]+;125.0952:[C8H11O+H]+H+;133.1007:[C10H15-2H]+;135.08:[C9H11O]+;136.1213:[C10H17-H]+;137.0939:[C9H13O]+;147.1185:[C11H16-H]+;159.1169:[C12H17-2H]+;160.1199:[C12H17-H]+;161.0953:[C11H15O-2H]+;173.1335:[C13H19-2H]+;174.1391:[C13H19-H]+;175.1121:[C12H16O-H]+;175.1487:[C13H20-H]+;177.1282:[C12H16O]+H+;193.1595:[C13H21O]+;200.1528:[C15H22-2H]+;201.1633:[C15H22-H]+;217.1594:[C15H22O-H]+ UHFFFAOYSA FNHHDLJGCKAXKZ 450.31088724581525 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0697_93.2;106.0406_27.3;107.0859_233.1;111.0827_32.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;147.1185_44.0;159.1169_999.0;160.1199_159.8;161.0953_32.6;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;200.1528_32.0;201.1633_30.0;217.1594_50.0 35 63 722 722_CNP0258996 0.8108440112237628 0.6135275258191587 InChI=1S/C15H22O2/c1-10(2)13-7-5-11(3)14(15(17)9-13)8-6-12(4)16/h13H,1,5-9H2,2-4H3 348.0;448.0;1244.0;796.0;1508.0;1244.0;796.0;796.0;696.0;1508.0;1408.0;696.0;1244.0;1044.0;960.0;696.0;1244.0;796.0;1044.0;696.0;1291.0;1091.0;1291.0;1191.0;796.0;1291.0;1191.0;796.0;1091.0;348.0;448.0;1686.0;1586.0;843.0 2 43.0179:[C]([C])=O;59.0481:C([C])([C])=O;79.055:[C][C]C([C])=[C][C];81.0702:C(=[C])([C])[C]([C])[C];92.0576:[C]([C][C][C])[C][C]=[C];93.0707:[C][C]C([C])=[C][C][C];95.0492:C(=[C])([C])[C][C][C]=O;95.0865:[C]([C])[C]([C])C(=[C])[C];97.1022:[C]([C])[C]([C])C(=[C])[C];106.0406:C(=[C])([C])[C][C]C([C])=O;107.0859:[C]([C][C][C])[C]([C])[C]=[C];111.0827:C(=[C])([C])[C]([C])[C][C]=O;119.0852:[C]([C]C([C])=[C])[C]C(=[C])[C];121.1013:[C]([C]C([C])=[C])[C]C(=[C])[C];123.1178:[C]([C][C][C])[C]([C])C(=[C])[C];125.0952:[C]([C]C([C])=O)[C]=C([C])[C];133.1007:[C]([C]C([C])=[C][C])[C]C(=[C])[C];135.08:[C]1[C]C([C])=C([C])C([C][C]1)=O;136.1213:[C]([C]C([C])=[C][C])[C]C(=[C])[C];137.0939:[C]1[C]C([C])=C([C])C([C][C]1)=O;145.1008:[C]1[C]C([C])=[C][C][C][C]1C(=[C])[C];147.1185:[C]1[C]C([C])=[C][C][C][C]1C(=[C])[C];159.1169:[C]1[C]C([C])=C([C])[C][C][C]1C(=[C])[C];160.1199:[C]1[C]C([C])=C([C])[C][C][C]1C(=[C])[C];161.0953:[C]1[C]C([C])=C([C])C([C][C]1[C]=[C])=O;173.1335:[C]1[C]C([C])=C([C][C])[C][C][C]1C(=[C])[C];174.1391:[C]1[C]C([C])=C([C][C])[C][C][C]1C(=[C])[C];175.1121:[C]1[C]C([C])=C([C][C])C([C][C]1[C]=[C])=O;175.1487:[C]1[C]C([C])=C([C][C])[C][C][C]1C(=[C])[C];177.1282:[C]1[C]C([C])=C([C])C([C][C]1C(=[C])[C])=O;193.1595:[C]1[C]C([C])=C([C][C])C([C][C]1C(=[C])[C])=O;200.1528:[C]1[C]C([C])=C([C][C][C][C])[C][C][C]1C(=[C])[C];201.1633:[C]1[C]C([C])=C([C][C][C][C])[C][C][C]1C(=[C])[C];217.1594:[C]1[C]C([C])=C([C][C][C][C])C([C][C]1C(=[C])[C])=O 234.161979944 CNP0232781 C15H22O2 43.0179:[C2H3O]+;59.0481:[C3H5O+H]+H+;79.055:[C6H9-2H]+;81.0702:[C6H10-H]+;92.0576:[C7H10-2H]+;93.0707:[C7H11-2H]+;95.0492:[C6H8O-H]+;95.0865:[C7H12-H]+;97.1022:[C7H12]+H+;106.0406:[C7H8O-2H]+;107.0859:[C8H12-H]+;111.0827:[C7H10O]+H+;119.0852:[C9H13-2H]+;121.1013:[C9H13]+;123.1178:[C9H15]+;125.0952:[C8H12O]+H+;133.1007:[C10H15-2H]+;135.08:[C9H12O-H]+;136.1213:[C10H15]+H+;137.0939:[C9H12O]+H+;145.1008:[C11H15-2H]+;147.1185:[C11H15]+;159.1169:[C12H17-2H]+;160.1199:[C12H17-H]+;161.0953:[C11H14O-H]+;173.1335:[C13H19-2H]+;174.1391:[C13H19-H]+;175.1121:[C12H16O-H]+;175.1487:[C13H19]+;177.1282:[C12H17O]+;193.1595:[C13H19O+H]+H+;200.1528:[C15H22-2H]+;201.1633:[C15H22-H]+;217.1594:[C15H22O-H]+ UHFFFAOYSA KRTNPPCFSXXCMJ 449.74942624616097 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;106.0406_27.3;107.0859_233.1;111.0827_32.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;145.1008_36.6;147.1185_44.0;159.1169_999.0;160.1199_159.8;161.0953_32.6;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;200.1528_32.0;201.1633_30.0;217.1594_50.0 34 63 722 722_CNP0232781 0.8096839431909439 0.611721338181061 InChI=1S/C15H22O2/c1-9-13(17)6-12-11-5-4-10(7-16)15(9,12)8-14(11,2)3/h10-12,16H,1,4-8H2,2-3H3 696.0;696.0;1492.0;1492.0;1392.0;1392.0;1392.0;1492.0;1392.0;1492.0;1392.0;1244.0;1492.0;1044.0;1392.0;1639.0;1539.0;1156.0;1639.0;1244.0;1144.0;796.0;1156.0;1056.0;796.0;1044.0;696.0;696.0;1303.0;1203.0;1103.0;360.0 2 43.0179:[C]([C])=O;59.0481:[C]([C])[C][O];81.0702:[C]([C])([C])[C]([C])[C];93.0707:[C](=[C])[C][C][C]([C])[C];95.0492:[C](=[C])C([C][C][C])=O;95.0865:[C](=[C])[C][C][C]([C])[C];97.1022:[C]([C])([C])C([C])([C])[C];106.0406:C(=[C])(C([C])=O)[C]([C])[C];111.0827:[C](=[C])[C]([C])[C]([C])[C][O];123.1178:[C]([C])[C]([C][C])C([C])([C])[C];125.0952:[C]([C])([C][C][C]=O)[C]([C])[C];133.1007:[C]1[C][C][C]2[C]C([C])([C])[C]1[C]2;135.08:[C](=[C])C([C][C][C][C]([C])[C])=O;136.1213:[C]1[C][C][C]2[C]C([C])([C])[C]1[C]2;137.0939:[C](=[C])C([C][C][C][C]([C])[C])=O;144.0913:C1(=[C])[C][C][C]2[C]C([C])([C])[C][C]12;145.1008:C1(=[C])[C][C][C]2[C]C([C])([C])[C][C]12;147.1185:[C]1[C][C]([C])[C]2[C]C([C])([C])[C]1[C]2;158.107:C1(=[C])[C][C][C]2[C]([C])C([C])([C])[C][C]12;159.1169:[C]1[C][C]C2([C]C([C])([C])[C]1[C]2)[C]=[C];160.1199:[C]1[C][C]C2([C]C([C])([C])[C]1[C]2)[C]=[C];161.0953:C1(=[C])C([C][C]2[C]C([C])([C])[C][C]12)=O;173.1335:[C]1[C][C]([C])C2([C]C([C])([C])[C]1[C]2)[C]=[C];174.1391:[C]1[C][C]([C])C2([C]C([C])([C])[C]1[C]2)[C]=[C];175.1121:C1(=[C])C([C][C]2[C]([C])C([C])([C])[C][C]12)=O;175.1487:[C]1[C][C]C2([C]C([C])([C])[C]1[C]2[C])[C]=[C];177.1282:C1(=[C])C([C][C]2[C]([C])C([C])([C])[C][C]12)=O;193.1595:[C]1[C][C]([C][O])C2([C]C([C])([C])[C]1[C]2)[C]=[C];199.1477:[C]1[C][C]([C])C23[C]C([C])([C])[C]1[C]3[C][C]C2=[C];200.1528:[C]1[C][C]([C])C23[C]C([C])([C])[C]1[C]3[C][C]C2=[C];201.1633:[C]1[C][C]([C])C23[C]C([C])([C])[C]1[C]3[C][C]C2=[C];217.1594:[C]1[C][C]([C])C23[C]C([C])([C])[C]1[C]3[C]C(C2=[C])=O 234.161979944 CNP0255721 C15H22O2 43.0179:[C2H2O]+H+;59.0481:[C3H6O]+H+;81.0702:[C6H10-H]+;93.0707:[C7H10-H]+;95.0492:[C6H6O]+H+;95.0865:[C7H10]+H+;97.1022:[C7H12]+H+;106.0406:[C7H7O-H]+;111.0827:[C7H10O]+H+;123.1178:[C9H16-H]+;125.0952:[C8H12O]+H+;133.1007:[C10H15-2H]+;135.08:[C9H12O-H]+;136.1213:[C10H15]+H+;137.0939:[C9H12O]+H+;144.0913:[C11H14-2H]+;145.1008:[C11H14-H]+;147.1185:[C11H16-H]+;158.107:[C12H16-2H]+;159.1169:[C12H17-2H]+;160.1199:[C12H17-H]+;161.0953:[C11H14O-H]+;173.1335:[C13H18-H]+;174.1391:[C13H18]+;175.1121:[C12H16O-H]+;175.1487:[C13H19]+;177.1282:[C12H16O]+H+;193.1595:[C13H20O]+H+;199.1477:[C15H21-2H]+;200.1528:[C15H21-H]+;201.1633:[C15H21]+;217.1594:[C15H20O]+H+ UHFFFAOYSA IPNFIJZLKRHDGH 448.4253913500205 43.0179_37.3;59.0481_32.0;81.0702_35.3;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;106.0406_27.3;111.0827_32.6;123.1178_86.6;125.0952_73.3;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;144.0913_39.3;145.1008_36.6;147.1185_44.0;158.107_39.3;159.1169_999.0;160.1199_159.8;161.0953_32.6;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 32 63 722 722_CNP0255721 0.8084028731892265 0.610902972979917 InChI=1S/C15H22O2/c1-10(2)7-14(16)8-12(4)13-6-5-11(3)15(17)9-13/h5-6,9-10,12,17H,7-8H2,1-4H3 696.0;896.0;1572.0;1291.0;808.0;908.0;1572.0;896.0;1672.0;1672.0;448.0;1572.0;796.0;908.0;708.0;808.0;1572.0;1772.0;1572.0;908.0;708.0;808.0;348.0;1967.0;448.0;2167.0;2167.0;808.0;2167.0;808.0;2067.0;1191.0;1224.0;1203.0;1103.0;1103.0;360.0 2 43.0179:[C]([C])=O;59.0481:C([C])([C])=O;79.055:[c]([c][c][C])[c][c];81.0702:[C]([C])([C])[C][C][C];91.0546:[c]1[c]c([C])[c][c][c]1;92.0576:[c]1[c]c([C])[c][c][c]1;93.0707:[c]([c][c][C])[c][C][C];95.0492:[c]1[c][c]c([c][c]1)[O];95.0865:[c]([c][c][C])[c][C][C];105.0697:[c]([c][c][C])c([c])[C][C];106.0406:[c]1[c]c([C])c([c][c]1)[O];107.0859:[c]([c][c][C])c([c])[C][C];111.0827:[C]([C])[C]C([C][C][C])=O;115.054:[c]1[c]c([C])[c][c]c1[C][C];117.0696:[c]1[c]c([C])[c][c]c1[C][C];119.0852:[c]1[c]c([C])[c][c]c1[C][C];121.1013:[c]([c][c][C])c([c])[C]([C])[C];123.1178:[c]([c][c][C])c([c])[C]([C])[C];125.0952:[C]([C])[C]C([C][C]([C])[c])=O;129.0699:[c]1[c]c([C])[c][c]c1[C]([C])[C];131.0851:[c]1[c]c([C])[c][c]c1[C]([C])[C];133.1007:[c]1[c]c([C])[c][c]c1[C]([C])[C];135.08:[c]1[c]c([C])c([c]c1[C][C])[O];136.1213:[C]([C])([C])[C][C][C][C]([C])[c][c];137.0939:[c]1[c]c([C])c([c]c1[C][C])[O];147.1185:[C]([C])([C])[C][C][C][C]([C])c([c])[c];160.1199:[c]([c])c([c])[C]([C])[C][C][C][C]([C])[C];161.0953:[c]1[c]c([C])[c][c]c1[C]([C])[C][C]=O;174.1391:[c]([c][c][C])[c][C]([C])[C][C][C][C]([C])[C];175.1121:[c]1[c]c([C])[c][c]c1[C]([C])[C]C([C])=O;175.1487:[c]([c][c][C])[c][C]([C])[C][C][C][C]([C])[C];177.1282:[c]1[c]c([C])c([c]c1[C]([C])[C][C][C])[O];193.1595:[c]([c][c][C])[c][C]([C])[C]C([C][C]([C])[C])=O;199.1477:[c]1[c]c([C])[c][c]c1[C]([C])[C][C][C][C]([C])[C];200.1528:[c]1[c]c([C])[c][c]c1[C]([C])[C][C][C][C]([C])[C];201.1633:[c]1[c]c([C])[c][c]c1[C]([C])[C][C][C][C]([C])[C];217.1594:[c]1[c]c([C])[c][c]c1[C]([C])[C]C([C][C]([C])[C])=O 234.161979944 CNP0323402 C15H22O2 43.0179:[C2H2O]+H+;59.0481:[C3H4O+2H]+H+;79.055:[C6H6]+H+;81.0702:[C6H11-2H]+;91.0546:[C7H5+H]+H+;92.0576:[C7H5+2H]+H+;93.0707:[C7H9]+;95.0492:[C6H4O+2H]+H+;95.0865:[C7H9+H]+H+;105.0697:[C8H10-H]+;106.0406:[C7H7O-H]+;107.0859:[C8H10]+H+;111.0827:[C7H12O-H]+;115.054:[C9H9-2H]+;117.0696:[C9H9]+;119.0852:[C9H9+H]+H+;121.1013:[C9H12]+H+;123.1178:[C9H12+2H]+H+;125.0952:[C8H12O]+H+;129.0699:[C10H11-2H]+;131.0851:[C10H11]+;133.1007:[C10H11+H]+H+;135.08:[C9H11O]+;136.1213:[C10H16]+;137.0939:[C9H11O+H]+H+;147.1185:[C11H17-2H]+;160.1199:[C12H18-2H]+;161.0953:[C11H11O+H]+H+;174.1391:[C13H20-2H]+;175.1121:[C12H13O+H]+H+;175.1487:[C13H20-H]+;177.1282:[C12H15O+H]+H+;193.1595:[C13H20O]+H+;199.1477:[C15H20-H]+;200.1528:[C15H20]+;201.1633:[C15H20]+H+;217.1594:[C15H20O]+H+ UHFFFAOYSA VLJVBISZYRTNJO 447.8254846397503 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;105.0697_93.2;106.0406_27.3;107.0859_233.1;111.0827_32.6;115.054_79.9;117.0696_86.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;129.0699_133.2;131.0851_93.2;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;147.1185_44.0;160.1199_159.8;161.0953_32.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 37 63 722 722_CNP0323402 0.8194830060165204 0.6089828018026745 InChI=1S/C15H22O2/c1-8(2)11-6-5-9(3)13-12(16)7-10(4)15(17)14(11)13/h7-8,11,14-15,17H,5-6H2,1-4H3 1060.0;1060.0;1856.0;1592.0;1244.0;1144.0;1044.0;1044.0;1144.0;1308.0;1320.0;1320.0;1492.0;1592.0;1244.0;1044.0;1144.0;1144.0;1256.0;696.0;1392.0;1156.0;1903.0;1803.0;1044.0;1520.0;1420.0;808.0;1320.0;960.0;960.0;1203.0;1103.0;1103.0;360.0 2 43.0179:[C]([C])=O;59.0481:[C]([C])[C][O];79.055:[C]([C])([C])[C][C][C];81.0702:[C]([C])([C])[C]([C])[C];91.0546:[C]1[C]C([C])=[C][C][C]1;92.0576:[C]1[C]C([C])=[C][C][C]1;93.0707:[C]1[C]C([C])=[C][C][C]1;95.0492:[C][C]C([C])=[C][C]=O;95.0865:[C]1[C]C([C])=[C][C][C]1;97.1022:[C]([C][C][C])[C][C][C];105.0445:C1([C])=[C]C([C][C][C]1)=O;106.0406:C1([C])=[C]C([C][C][C]1)=O;107.0859:[C]([C])([C])[C][C][C]=[C][C];111.0827:[C]([C])([C])[C]([C])[C][C][O];119.0852:[C]1[C]C([C])=[C][C][C]1[C][C];121.1013:[C]1[C]C([C])=[C][C][C]1[C][C];123.1178:[C]1[C]C([C])=[C][C][C]1[C][C];125.0952:[C]1[C]C([C])=[C][C]([C]1)[C][O];135.08:[C]([C])=C1C([C]=C([C])[C][C]1)=O;136.1213:[C]1[C]C([C])=[C][C][C]1[C]([C])[C];137.0939:[C]([C])([C])[C][C]C(=[C][C])[C]=O;147.1185:[C]1[C]C([C])=[C][C]([C]1[C]([C])[C])[C];159.1169:[C]1[C]C([C])=C([C][C])[C][C]1[C]([C])[C];160.1199:[C]1[C]C([C])=C([C][C])[C][C]1[C]([C])[C];161.0953:[C]1[C]C([C])=C(C([C]=[C][C])=O)[C][C]1;173.1335:[C]1[C]C([C])=[C][C]([C]1[C]([C])[C])[C][C][C];174.1391:[C]1[C]C([C])=[C][C]([C]1[C]([C])[C])[C][C][C];175.1121:[C]1[C]C([C])=C2C([C]=C([C])[C][C]2[C]1)=O;175.1487:[C]1[C]C([C])=[C][C]([C]1[C]([C])[C])[C][C][C];177.1282:[C]1[C]C([C])=C(C([C])=O)[C][C]1[C]([C])[C];193.1595:[C]1[C]C([C])=[C][C]([C]1[C]([C])[C])[C]([C][C])[O];199.1477:[C]1[C]C([C])=C2[C][C]=C([C])[C][C]2[C]1[C]([C])[C];200.1528:[C]1[C]C([C])=C2[C][C]=C([C])[C][C]2[C]1[C]([C])[C];201.1633:[C]1[C]C([C])=C2[C][C]=C([C])[C][C]2[C]1[C]([C])[C];217.1594:[C]1[C]C([C])=C2C([C]=C([C])[C][C]2[C]1[C]([C])[C])=O 234.161979944 CNP0279155 C15H22O2 43.0179:[C2HO+H]+H+;59.0481:[C3H5O+H]+H+;79.055:[C6H9-2H]+;81.0702:[C6H11-2H]+;91.0546:[C7H9-2H]+;92.0576:[C7H9-H]+;93.0707:[C7H9]+;95.0492:[C6H7O]+;95.0865:[C7H9+H]+H+;97.1022:[C7H12]+H+;105.0445:[C7H5O]+;106.0406:[C7H5O]+H+;107.0859:[C8H12-H]+;111.0827:[C7H13O-2H]+;119.0852:[C9H13-2H]+;121.1013:[C9H13]+;123.1178:[C9H13+H]+H+;125.0952:[C8H11O+H]+H+;135.08:[C9H8O+2H]+H+;136.1213:[C10H16]+;137.0939:[C9H12O]+H+;147.1185:[C11H16-H]+;159.1169:[C12H17-2H]+;160.1199:[C12H17-H]+;161.0953:[C11H13O]+;173.1335:[C13H19-2H]+;174.1391:[C13H19-H]+;175.1121:[C12H13O+H]+H+;175.1487:[C13H19]+;177.1282:[C12H17O]+;193.1595:[C13H21O]+;199.1477:[C15H20-H]+;200.1528:[C15H20]+;201.1633:[C15H20]+H+;217.1594:[C15H20O]+H+ UHFFFAOYSA ACBFYIBCRVWZCU 446.4178935392432 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0445_28.6;106.0406_27.3;107.0859_233.1;111.0827_32.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;135.08_34.6;136.1213_32.0;137.0939_28.6;147.1185_44.0;159.1169_999.0;160.1199_159.8;161.0953_32.6;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 35 63 722 722_CNP0279155 0.8077715836393163 0.6078729229810427 InChI=1S/C15H22O2/c1-9(2)11-7-13-12(6-5-10(3)16)15(13,4)8-14(11)17/h12-13H,5-8H2,1-4H3 348.0;448.0;1244.0;1044.0;1639.0;1244.0;796.0;1044.0;1144.0;1508.0;1244.0;696.0;1244.0;1044.0;1144.0;696.0;1244.0;960.0;1044.0;796.0;1291.0;1091.0;1291.0;1191.0;796.0;1291.0;1191.0;796.0;1091.0;348.0;448.0;1686.0;1586.0;843.0 2 43.0179:[C]([C])=O;59.0481:C([C])([C])=O;79.055:[C]1([C])[C]([C])[C]1[C];81.0702:[C]1([C])[C]([C])[C]1[C];92.0576:C([C])([C])=C([C])[C][C];93.0707:[C]1([C])[C]([C])C1([C])[C];95.0492:C([C])([C])=[C]C([C])=O;95.0865:[C]1([C])[C]([C])C1([C])[C];97.1022:[C]1([C])[C]([C])C1([C])[C];106.0406:[C]1[C][C][C]([C])[C]C1=O;107.0859:[C]([C])[C]1[C]([C])C1([C])[C];111.0827:C([C])([C])=C([C])C([C])=O;119.0852:C([C])([C])=[C][C][C]1[C][C]1[C];121.1013:C([C])([C])=[C][C][C]1[C][C]1[C];123.1178:C([C])([C])=[C][C][C]1[C][C]1[C];125.0952:[C]([C]C([C])=O)[C]1[C][C]1[C];133.1007:C([C])([C])=[C][C][C]1[C]([C])[C]1[C];135.08:[C]1[C][C]2[C]([C])C2([C])[C]C1=O;136.1213:C([C])([C])=[C][C][C]1[C]([C])[C]1[C];137.0939:[C]([C]C([C])=O)[C]1[C]([C])[C]1[C];145.1008:C([C])([C])=C1[C][C]2[C]C2([C])[C][C]1;147.1185:C([C])([C])=C1[C][C]2[C]C2([C])[C][C]1;159.1169:C([C])([C])=C1[C][C]2[C]([C])C2([C])[C][C]1;160.1199:C([C])([C])=C1[C][C]2[C]([C])C2([C])[C][C]1;161.0953:[C]([C])=C1[C][C]2[C]([C])C2([C])[C]C1=O;173.1335:[C]([C])[C]1[C]2[C]C(=C([C])[C])[C][C]C12[C];174.1391:[C]([C])[C]1[C]2[C]C(=C([C])[C])[C][C]C12[C];175.1121:[C]([C])[C]1[C]2[C]C(=[C][C])C([C]C12[C])=O;175.1487:[C]([C])[C]1[C]2[C]C(=C([C])[C])[C][C]C12[C];177.1282:C([C])([C])=C1[C][C]2[C]([C])C2([C])[C]C1=O;193.1595:[C]([C])[C]1[C]2[C]C(=C([C])[C])C([C]C12[C])=O;200.1528:[C]([C][C][C])[C]1[C]2[C]C(=C([C])[C])[C][C]C12[C];201.1633:[C]([C][C][C])[C]1[C]2[C]C(=C([C])[C])[C][C]C12[C];217.1594:[C]([C][C][C])[C]1[C]2[C]C(=C([C])[C])C([C]C12[C])=O 234.161979944 CNP0136102 C15H22O2 43.0179:[C2H3O]+;59.0481:[C3H5O+H]+H+;79.055:[C6H9-2H]+;81.0702:[C6H9]+;92.0576:[C7H10-2H]+;93.0707:[C7H11-2H]+;95.0492:[C6H8O-H]+;95.0865:[C7H11]+;97.1022:[C7H11+H]+H+;106.0406:[C7H8O-2H]+;107.0859:[C8H13-2H]+;111.0827:[C7H10O]+H+;119.0852:[C9H13-2H]+;121.1013:[C9H13]+;123.1178:[C9H13+H]+H+;125.0952:[C8H12O]+H+;133.1007:[C10H15-2H]+;135.08:[C9H11O]+;136.1213:[C10H15]+H+;137.0939:[C9H14O-H]+;145.1008:[C11H15-2H]+;147.1185:[C11H15]+;159.1169:[C12H17-2H]+;160.1199:[C12H17-H]+;161.0953:[C11H14O-H]+;173.1335:[C13H19-2H]+;174.1391:[C13H19-H]+;175.1121:[C12H16O-H]+;175.1487:[C13H19]+;177.1282:[C12H17O]+;193.1595:[C13H19O+H]+H+;200.1528:[C15H22-2H]+;201.1633:[C15H22-H]+;217.1594:[C15H22O-H]+ UHFFFAOYSA HUZJLWLCLJEXEL 445.6042913091472 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;106.0406_27.3;107.0859_233.1;111.0827_32.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;145.1008_36.6;147.1185_44.0;159.1169_999.0;160.1199_159.8;161.0953_32.6;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;200.1528_32.0;201.1633_30.0;217.1594_50.0 34 63 722 722_CNP0136102 0.8061176047120566 0.6078729229810427 InChI=1S/C15H22O2/c1-9(2)11-8-15(4)12(6-5-10(3)16)13(15)7-14(11)17/h12-13H,5-8H2,1-4H3 348.0;448.0;1244.0;1044.0;1639.0;1244.0;796.0;1044.0;1144.0;1508.0;1244.0;696.0;1244.0;1044.0;1144.0;696.0;1244.0;960.0;1044.0;796.0;1291.0;1091.0;1291.0;1191.0;796.0;1291.0;1191.0;796.0;1091.0;348.0;448.0;1686.0;1586.0;843.0 2 43.0179:[C]([C])=O;59.0481:C([C])([C])=O;79.055:[C]1([C])[C]C1([C])[C];81.0702:[C]1([C])[C]C1([C])[C];92.0576:C([C])([C])=C([C])[C][C];93.0707:[C]1([C])[C]([C])C1([C])[C];95.0492:C([C])([C])=[C]C([C])=O;95.0865:[C]1([C])[C]([C])C1([C])[C];97.1022:[C]1([C])[C]([C])C1([C])[C];106.0406:[C]1[C][C]([C])[C][C]C1=O;107.0859:[C]([C])[C]1[C]([C])C1([C])[C];111.0827:C([C])([C])=C([C])C([C])=O;119.0852:C([C])([C])=[C][C]C1([C])[C][C]1;121.1013:C([C])([C])=[C][C]C1([C])[C][C]1;123.1178:C([C])([C])=[C][C]C1([C])[C][C]1;125.0952:[C]([C]C([C])=O)[C]1[C][C]1[C];133.1007:C([C])([C])=[C][C]C1([C])[C]([C])[C]1;135.08:[C]1[C]C2([C])[C]([C])[C]2[C]C1=O;136.1213:C([C])([C])=[C][C]C1([C])[C]([C])[C]1;137.0939:[C]([C]C([C])=O)[C]1[C]C1([C])[C];145.1008:C([C])([C])=C1[C]C2([C])[C][C]2[C][C]1;147.1185:C([C])([C])=C1[C]C2([C])[C][C]2[C][C]1;159.1169:C([C])([C])=C1[C]C2([C])[C]([C])[C]2[C][C]1;160.1199:C([C])([C])=C1[C]C2([C])[C]([C])[C]2[C][C]1;161.0953:[C]([C])=C1[C]C2([C])[C]([C])[C]2[C]C1=O;173.1335:[C]([C])[C]1[C]2[C][C]C([C]C12[C])=C([C])[C];174.1391:[C]([C])[C]1[C]2[C][C]C([C]C12[C])=C([C])[C];175.1121:[C]([C])[C]1[C]2[C]C(C([C]C12[C])=[C][C])=O;175.1487:[C]([C])[C]1[C]2[C][C]C([C]C12[C])=C([C])[C];177.1282:C([C])([C])=C1[C]C2([C])[C]([C])[C]2[C]C1=O;193.1595:[C]([C])[C]1[C]2[C]C(C([C]C12[C])=C([C])[C])=O;200.1528:[C]([C][C][C])[C]1[C]2[C][C]C([C]C12[C])=C([C])[C];201.1633:[C]([C][C][C])[C]1[C]2[C][C]C([C]C12[C])=C([C])[C];217.1594:[C]([C][C][C])[C]1[C]2[C]C(C([C]C12[C])=C([C])[C])=O 234.161979944 CNP0202874 C15H22O2 43.0179:[C2H3O]+;59.0481:[C3H5O+H]+H+;79.055:[C6H9-2H]+;81.0702:[C6H9]+;92.0576:[C7H10-2H]+;93.0707:[C7H11-2H]+;95.0492:[C6H8O-H]+;95.0865:[C7H11]+;97.1022:[C7H11+H]+H+;106.0406:[C7H8O-2H]+;107.0859:[C8H13-2H]+;111.0827:[C7H10O]+H+;119.0852:[C9H13-2H]+;121.1013:[C9H13]+;123.1178:[C9H13+H]+H+;125.0952:[C8H12O]+H+;133.1007:[C10H15-2H]+;135.08:[C9H11O]+;136.1213:[C10H15]+H+;137.0939:[C9H14O-H]+;145.1008:[C11H15-2H]+;147.1185:[C11H15]+;159.1169:[C12H17-2H]+;160.1199:[C12H17-H]+;161.0953:[C11H14O-H]+;173.1335:[C13H19-2H]+;174.1391:[C13H19-H]+;175.1121:[C12H16O-H]+;175.1487:[C13H19]+;177.1282:[C12H17O]+;193.1595:[C13H19O+H]+H+;200.1528:[C15H22-2H]+;201.1633:[C15H22-H]+;217.1594:[C15H22O-H]+ UHFFFAOYSA XBAWTHOTVUOCMB 445.6042913091472 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;106.0406_27.3;107.0859_233.1;111.0827_32.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;145.1008_36.6;147.1185_44.0;159.1169_999.0;160.1199_159.8;161.0953_32.6;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;200.1528_32.0;201.1633_30.0;217.1594_50.0 34 63 722 722_CNP0202874 0.8061176047120566 0.6070206043550825 InChI=1S/C15H22O2/c1-12-6-4-8-13(2)10-15(16)17-11-14(3)9-5-7-12/h6,9-10H,4-5,7-8,11H2,1-3H3 1072.0;1072.0;1244.0;796.0;1244.0;1144.0;1044.0;808.0;796.0;696.0;1244.0;796.0;1072.0;1244.0;796.0;696.0;972.0;1256.0;808.0;696.0;708.0;1408.0;1244.0;1144.0;1420.0;1256.0;1156.0;1903.0;796.0;972.0;972.0;1663.0;1563.0;820.0 2 43.0179:[C]([C])=O;59.0481:[C]([C])[C][O];79.055:[C]([C][C])=[C][C][C];81.0702:[C]([C][C])=C([C])[C];91.0546:[C]([C][C]C([C])=[C])=[C];92.0576:[C]([C][C]C([C])=[C])=[C];93.0707:[C]([C][C]C([C])=[C])=[C];95.0492:[C]([C])C([C])=[C][C]=O;95.0865:[C]([C][C])=C([C])[C][C];97.1022:[C]([C][C])=C([C])[C][C];105.0697:[C]([C][C]C([C])=[C])=[C][C];107.0859:[C]([C][C]=[C][C])C([C])=[C];111.0827:[C][C][C]C([C])=[C][C]=O;119.0852:[C]([C][C])=[C][C][C][C]=[C][C];121.1013:[C]([C][C]C([C])=[C])=C([C])[C];123.1178:[C]([C][C]C([C])=[C])=C([C])[C];125.0952:[C]([C][C]=C([C])[C][O])[C][C];133.1007:[C]([C][C])=[C][C][C][C]=C([C])[C];135.08:[C]([C][C]C([C])=[C][C]=O)=[C][C];136.1213:[C]([C][C]C([C])=[C])=C([C])[C][C];137.0939:[C]([C][C]C([C])=[C][C]=O)=[C][C];147.1185:[C]([C][C][C][C])=[C][C][C][C]=[C][C];159.1169:[C]([C][C]C([C])=[C])=[C][C][C][C]=[C][C];160.1199:[C]([C][C]C([C])=[C])=[C][C][C][C]=[C][C];161.0953:[C]([C][C]C([C])=[C][C]=O)=[C][C][C][C];173.1335:[C]([C][C]C([C])=[C])=[C][C][C][C]=C([C])[C];174.1391:[C]([C][C]C([C])=[C])=[C][C][C][C]=C([C])[C];175.1121:[C][C][C]C([C])=[C][C]O[C]C([C])=[C][C];175.1487:[C]([C][C]C([C])=[C])=C([C])[C][C][C]=[C][C];177.1282:[C]([C][C]C([C])=[C][C]=O)=C([C])[C][C][C];193.1595:[C]([C][C][C][C])=C([C])[C][C][C]=C([C])[C][O];200.1528:[C]([C][C]C([C])=[C][C])=C([C])[C][C][C]=C([C])[C];201.1633:[C]([C][C]C([C])=[C][C])=C([C])[C][C][C]=C([C])[C];217.1594:[C]([C][C]C([C])=[C][C]=O)=C([C])[C][C][C]=C([C])[C] 234.161979944 CNP0131663 C15H22O2 43.0179:[C2HO+H]+H+;59.0481:[C3H5O+H]+H+;79.055:[C6H9-2H]+;81.0702:[C6H10-H]+;91.0546:[C7H9-2H]+;92.0576:[C7H9-H]+;93.0707:[C7H9]+;95.0492:[C6H8O-H]+;95.0865:[C7H12-H]+;97.1022:[C7H12]+H+;105.0697:[C8H11-2H]+;107.0859:[C8H12-H]+;111.0827:[C7H9O+H]+H+;119.0852:[C9H13-2H]+;121.1013:[C9H14-H]+;123.1178:[C9H14]+H+;125.0952:[C8H13O]+;133.1007:[C10H15-2H]+;135.08:[C9H12O-H]+;136.1213:[C10H16]+;137.0939:[C9H12O]+H+;147.1185:[C11H16-H]+;159.1169:[C12H17-2H]+;160.1199:[C12H17-H]+;161.0953:[C11H14O-H]+;173.1335:[C13H19-2H]+;174.1391:[C13H19-H]+;175.1121:[C12H17O-2H]+;175.1487:[C13H20-H]+;177.1282:[C12H17O]+;193.1595:[C13H21O]+;200.1528:[C15H22-2H]+;201.1633:[C15H22-H]+;217.1594:[C15H22O-H]+ UHFFFAOYSA NMEKMYDKPCWTTQ 444.9794948707272 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0697_93.2;107.0859_233.1;111.0827_32.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;147.1185_44.0;159.1169_999.0;160.1199_159.8;161.0953_32.6;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;200.1528_32.0;201.1633_30.0;217.1594_50.0 34 63 722 722_CNP0131663 0.8059188131850481 0.6068706708475278 InChI=1S/C15H22O2/c1-6-15(5,17)10-7-12-11(2)13(16)8-9-14(12,3)4/h6,8-9,12,17H,1-2,7,10H2,3-5H3 796.0;696.0;908.0;708.0;1256.0;1156.0;796.0;1044.0;1144.0;1244.0;1244.0;1144.0;1044.0;796.0;1291.0;1091.0;1044.0;1144.0;1144.0;1291.0;1091.0;348.0;1044.0;448.0;1291.0;1091.0;1256.0;1320.0;1520.0;1420.0;1056.0;1320.0;1244.0;960.0;1203.0;1103.0;1103.0;360.0 2 43.0179:[C]([C])[O];59.0481:[C]([C])([C])[O];79.055:[C](=[C])[C]([C])[C][C];81.0702:[C](=[C])[C]([C])[C][C];92.0576:[C](=[C])[C]([C])[C][C][C];93.0707:[C](=[C])[C]([C])[C][C][C];95.0492:[C](=[C][C]=O)[C]([C])[C];95.0865:[C](=[C])C([C])([C])[C][C];97.1022:[C](=[C])C([C])([C])[C][C];105.0445:[C]=[C]C(C(=[C])[C][C])=O;105.0697:[C](=[C])C([C])([C])[C][C]=[C];106.0406:[C]=[C]C(C(=[C])[C][C])=O;107.0859:[C](=[C])C([C])([C])[C][C]=[C];111.0827:[C](=[C])C([C])([C][C][C])[O];117.0696:[C]1=[C][C]C(=[C])[C]C1([C])[C];119.0852:[C]1=[C][C]C(=[C])[C]C1([C])[C];121.1013:[C](=[C])C([C])([C])[C]([C])[C]=[C];123.1178:[C](=[C])C([C])([C])[C]([C])[C]=[C];125.0952:[C](=[C][C]=O)C([C])([C])[C][C];131.0851:[C]1=[C][C]C(=[C])[C]([C])C1([C])[C];133.1007:[C]1=[C][C]C(=[C])[C]([C])C1([C])[C];135.08:[C]1=[C]C(C(=[C])[C]C1([C])[C])=O;136.1213:[C](=[C])C([C])([C])[C]([C][C])[C]=[C];137.0939:[C]1=[C]C(C(=[C])[C]C1([C])[C])=O;145.1008:[C]1=[C][C]C(=[C])[C]([C][C])C1([C])[C];147.1185:[C]1=[C][C]C(=[C])[C]([C][C])C1([C])[C];160.1199:[C](=[C])[C]([C])[C][C][C]C([C])([C])[C]=[C];161.0953:[C](=[C])[C]([C])[C][C][C]C(=[C])C([C])=O;173.1335:[C](=[C])[C]([C])[C][C][C]([C]=[C])C([C])([C])[C];174.1391:[C](=[C])[C]([C])[C][C][C]([C]=[C])C([C])([C])[C];175.1121:[C](=[C])[C]([C])[C][C][C]C(=[C])C([C]=[C])=O;175.1487:[C](=[C])[C]([C])[C][C][C]([C]=[C])C([C])([C])[C];177.1282:[C](=[C])C([C])([C])[C]([C][C][C]([C])[O])[C]=[C];193.1595:[C](=[C])C([C])([C][C][C]([C]=[C])C([C])([C])[C])[O];199.1477:[C](=[C])[C]([C])[C][C][C]1C(=[C])[C][C]=[C]C1([C])[C];200.1528:[C](=[C])[C]([C])[C][C][C]1C(=[C])[C][C]=[C]C1([C])[C];201.1633:[C](=[C])[C]([C])[C][C][C]1C(=[C])[C][C]=[C]C1([C])[C];217.1594:[C](=[C])[C]([C])[C][C][C]1C(=[C])C([C]=[C]C1([C])[C])=O 234.161979944 CNP0367279 C15H22O2 43.0179:[C2H4O-H]+;59.0481:[C3H6O]+H+;79.055:[C6H9-2H]+;81.0702:[C6H9]+;92.0576:[C7H10-2H]+;93.0707:[C7H10-H]+;95.0492:[C6H8O-H]+;95.0865:[C7H11]+;97.1022:[C7H11+H]+H+;105.0445:[C7H7O-2H]+;105.0697:[C8H11-2H]+;106.0406:[C7H7O-H]+;107.0859:[C8H11]+;111.0827:[C7H12O-H]+;117.0696:[C9H11-2H]+;119.0852:[C9H11]+;121.1013:[C9H13]+;123.1178:[C9H13+H]+H+;125.0952:[C8H11O+H]+H+;131.0851:[C10H13-2H]+;133.1007:[C10H13]+;135.08:[C9H11O]+;136.1213:[C10H15]+H+;137.0939:[C9H11O+H]+H+;145.1008:[C11H15-2H]+;147.1185:[C11H15]+;160.1199:[C12H18-2H]+;161.0953:[C11H13O]+;173.1335:[C13H19-2H]+;174.1391:[C13H19-H]+;175.1121:[C12H14O]+H+;175.1487:[C13H19]+;177.1282:[C12H19O-2H]+;193.1595:[C13H21O]+;199.1477:[C15H20-H]+;200.1528:[C15H20]+;201.1633:[C15H20]+H+;217.1594:[C15H20O]+H+ UHFFFAOYSA ZDSWZDUWGQSTNA 444.86958536192753 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0445_28.6;105.0697_93.2;106.0406_27.3;107.0859_233.1;111.0827_32.6;117.0696_86.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;131.0851_93.2;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;145.1008_36.6;147.1185_44.0;160.1199_159.8;161.0953_32.6;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 38 63 722 722_CNP0367279 0.806539106106571 0.6068429357884921 InChI=1S/C15H22O2/c1-10(2)13-9-14(16)12(4)7-5-6-11(3)8-15(13)17/h6,14,16H,4-5,7-9H2,1-3H3 696.0;1508.0;1044.0;796.0;1244.0;1144.0;796.0;796.0;696.0;1508.0;1256.0;1156.0;1156.0;796.0;696.0;1156.0;1056.0;1256.0;696.0;1156.0;796.0;1156.0;696.0;1520.0;1320.0;1639.0;1056.0;1156.0;1056.0;972.0;1056.0;796.0;696.0;1303.0;1203.0;1103.0;360.0 2 43.0179:[C]([C])=O;59.0481:[C]([C])([C])[O];79.055:[C]([C][C][C]=[C])=[C];81.0702:[C]([C][C])=C([C])[C];91.0546:[C]([C][C][C]=[C])=[C][C];92.0576:[C]([C][C][C]=[C])=[C][C];93.0707:[C]([C][C][C]=[C])=[C][C];95.0492:[C]([C])=C([C])[C][C]=O;95.0865:[C]([C][C][C]=[C])=[C][C];97.1022:[C]([C][C][C])=C([C])[C];105.0445:C([C])([C])=C([C][C])[C]=O;105.0697:[C]([C][C]C(=[C])[C])=[C][C];106.0406:C([C])([C])=C([C][C])[C]=O;107.0859:[C]([C][C][C]=[C])=C([C])[C];111.0827:C([C])([C])=C([C])C([C])=O;119.0852:C([C])([C])=[C][C][C]C(=[C])[C];121.1013:C([C])([C])=[C][C][C]C(=[C])[C];123.1178:C([C])([C])=[C][C][C]C(=[C])[C];125.0952:[C]([C][C]C(=[C])[C][O])=[C][C];133.1007:[C]([C])C(=[C])[C][C][C]=C([C])[C];135.08:C([C])([C])=[C]C([C]C([C])=[C])=O;136.1213:[C]([C])C(=[C])[C][C][C]=C([C])[C];137.0939:C([C])([C])=[C]C([C]C([C])=[C])=O;145.1008:[C][C][C]C(=[C])[C][C][C]=C([C])[C];147.1185:[C][C][C]C(=[C])[C][C][C]=C([C])[C];160.1199:[C]([C][C])=C([C])[C][C]C([C])=C([C])[C];161.0953:C([C])([C])=C([C][C])C([C]C([C])=[C])=O;173.1335:[C]([C][C]C(=[C])[C][C][C]=C([C])[C])=[C][C];174.1391:[C]([C][C]C(=[C])[C][C][C]=C([C])[C])=[C][C];175.1121:[C]=1[C][C]C(=[C])[C][C][C]C([C]C1[C])=O;175.1487:[C]([C][C]C(=[C])[C][C][C]=C([C])[C])=[C][C];177.1282:[C]([C][C])=C([C])[C]C(C([C])=C([C])[C])=O;193.1595:[C]([C][C]C(=[C])[C]([C][C]=C([C])[C])[O])=[C][C];199.1477:[C]=1[C][C]C(=[C])[C][C]C(=C([C])[C])[C][C]C1[C];200.1528:[C]=1[C][C]C(=[C])[C][C]C(=C([C])[C])[C][C]C1[C];201.1633:[C]=1[C][C]C(=[C])[C][C]C(=C([C])[C])[C][C]C1[C];217.1594:[C]=1[C][C]C(=[C])[C][C]C(=C([C])[C])C([C]C1[C])=O 234.161979944 CNP0194240 C15H22O2 43.0179:[C2H2O]+H+;59.0481:[C3H4O+2H]+H+;79.055:[C6H7]+;81.0702:[C6H10-H]+;91.0546:[C7H9-2H]+;92.0576:[C7H9-H]+;93.0707:[C7H10-H]+;95.0492:[C6H8O-H]+;95.0865:[C7H10]+H+;97.1022:[C7H10+2H]+H+;105.0445:[C7H7O-2H]+;105.0697:[C8H10-H]+;106.0406:[C7H7O-H]+;107.0859:[C8H12-H]+;111.0827:[C7H10O]+H+;119.0852:[C9H12-H]+;121.1013:[C9H12]+H+;123.1178:[C9H12+2H]+H+;125.0952:[C8H12O]+H+;133.1007:[C10H14-H]+;135.08:[C9H12O-H]+;136.1213:[C10H14+H]+H+;137.0939:[C9H12O]+H+;145.1008:[C11H15-2H]+;147.1185:[C11H15]+;160.1199:[C12H18-2H]+;161.0953:[C11H13O]+;173.1335:[C13H18-H]+;174.1391:[C13H18]+;175.1121:[C12H14O]+H+;175.1487:[C13H18]+H+;177.1282:[C12H18O-H]+;193.1595:[C13H20O]+H+;199.1477:[C15H21-2H]+;200.1528:[C15H21-H]+;201.1633:[C15H21]+;217.1594:[C15H20O]+H+ UHFFFAOYSA XAEWJBWSIZVXNK 444.8492540379637 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0445_28.6;105.0697_93.2;106.0406_27.3;107.0859_233.1;111.0827_32.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;145.1008_36.6;147.1185_44.0;160.1199_159.8;161.0953_32.6;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 37 63 722 722_CNP0194240 0.806925784622697 0.6067986340755537 InChI=1S/C15H22O2/c1-9-8-17-14-6-11-4-5-13(16)10(2)15(11,3)7-12(9)14/h8,10-11,13,16H,4-7H2,1-3H3 796.0;696.0;2020.0;1492.0;2282.0;2151.0;2051.0;696.0;1492.0;1392.0;1592.0;1492.0;1156.0;1044.0;1156.0;1056.0;796.0;2282.0;2182.0;1144.0;1056.0;1244.0;2382.0;2282.0;2182.0;1915.0;1815.0;1715.0;796.0;2282.0;2182.0;796.0;2182.0;696.0;1903.0;2046.0;1946.0;1846.0;360.0 2 43.0179:[C]([C])[O];59.0481:[C]([C])[C][O];79.055:[c]([C])[c][C][C][C];81.0702:[C]([C])[C]([C])[C][C];91.0546:c([C])([c])c([C])[c][C];92.0576:c([C])([c])[c][C][C][C];93.0707:c([C])([c])[c][C][C][C];95.0492:c1([C])[c]oc([C])[c]1;95.0865:[C]([C])[C]([C])[C]([C])[C];97.1022:[C]([C])[C]([C])[C]([C])[C];105.0445:c1([C])[c]oc([C][C])[c]1;106.0406:c1([C])[c]oc([C][C])[c]1;107.0859:[C]1[C][C][C]([C])[C]([C])[C]1;111.0827:[C]1[C][C][C]([C])[C][C]1[O];121.1013:[C]1[C][C]C([C])([C])[C]([C])[C]1;123.1178:[C]1[C][C]C([C])([C])[C]([C])[C]1;125.0952:[C]1[C][C][C]([C])[C]([C])[C]1[O];131.0851:c([C])([c])c1[C][C]([C])[C][C][c]1;133.1007:c([C])([c])c1[C][C]([C])[C][C][c]1;135.08:[c]1[c]oc2[C][C][C]([C])[C]c12;136.1213:[C]1[C][C]([C])C([C])([C])[C]([C])[C]1;137.0939:[C]1[C][C]([C])C([C])([C])[C][C]1[O];144.0913:c([C])([c])c1[C][C]([C])[C]([C])[C][c]1;145.1008:c([C])([c])c1[C][C]([C])[C]([C])[C][c]1;147.1185:c([C])([c])c1[C][C]([C])[C]([C])[C][c]1;158.107:[C]1[C][C]2[C][c][c][C]C2([C])[C]([C])[C]1;159.1169:[C]1[C][C]2[C][c][c][C]C2([C])[C]([C])[C]1;160.1199:[C]1[C][C]2[C][c][c][C]C2([C])[C]([C])[C]1;161.0953:c1([C])[c]oc2[C][C]([C])[C]([C])[C]c12;173.1335:c([C])([c])c1[C]C([C])([C][C])[C]([C])[C][c]1;174.1391:c([C])([c])c1[C]C([C])([C][C])[C]([C])[C][c]1;175.1121:c1([C])[c]oc2[C][C]C([C])([C]c12)[C][C];175.1487:c([C])([c])c1[C]C([C])([C][C])[C]([C])[C][c]1;177.1282:c1([C])[c]oc2[C][C]C([C])([C]c12)[C][C];193.1595:[C]1[C][C]2[C][c]c([C]C2([C])[C]([C])[C]1[O])[c];199.1477:[C]1[C][C]2[C][c]c([C]C2([C])[C]([C])[C]1)c([C])[c];200.1528:[C]1[C][C]2[C][c]c([C]C2([C])[C]([C])[C]1)c([C])[c];201.1633:[C]1[C][C]2[C][c]c([C]C2([C])[C]([C])[C]1)c([C])[c];217.1594:[C]1[C][C]2[C]c3c([C]C2([C])[C]([C])[C]1)c([C])[c]o3 234.161979944 CNP0126743 C15H22O2 43.0179:[C2H4O-H]+;59.0481:[C3H6O]+H+;79.055:[C6H8-H]+;81.0702:[C6H10-H]+;91.0546:[C7H8-H]+;92.0576:[C7H9-H]+;93.0707:[C7H9]+;95.0492:[C6H6O]+H+;95.0865:[C7H12-H]+;97.1022:[C7H12]+H+;105.0445:[C7H7O-2H]+;106.0406:[C7H7O-H]+;107.0859:[C8H12-H]+;111.0827:[C7H11O]+;121.1013:[C9H14-H]+;123.1178:[C9H14]+H+;125.0952:[C8H14O-H]+;131.0851:[C10H12-H]+;133.1007:[C10H12]+H+;135.08:[C9H9O+H]+H+;136.1213:[C10H16]+;137.0939:[C9H15O-2H]+;144.0913:[C11H14-2H]+;145.1008:[C11H14-H]+;147.1185:[C11H14]+H+;158.107:[C12H16-2H]+;159.1169:[C12H16-H]+;160.1199:[C12H16]+;161.0953:[C11H14O-H]+;173.1335:[C13H18-H]+;174.1391:[C13H18]+;175.1121:[C12H16O-H]+;175.1487:[C13H18]+H+;177.1282:[C12H16O]+H+;193.1595:[C13H18O+2H]+H+;199.1477:[C15H21-2H]+;200.1528:[C15H21-H]+;201.1633:[C15H21]+;217.1594:[C15H20O]+H+ UHFFFAOYSA UIWPDJPOLFTUJI 444.8167784453663 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0445_28.6;106.0406_27.3;107.0859_233.1;111.0827_32.6;121.1013_46.0;123.1178_86.6;125.0952_73.3;131.0851_93.2;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;144.0913_39.3;145.1008_36.6;147.1185_44.0;158.107_39.3;159.1169_999.0;160.1199_159.8;161.0953_32.6;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 39 63 722 722_CNP0126743 0.8142787859660032 0.6050604557484756 InChI=1S/C15H22O2/c1-11-5-4-6-14(3)7-8-15(17,9-13(11)14)12(2)10-16/h10,13,17H,1-2,4-9H2,3H3 1044.0;1144.0;1492.0;1392.0;1244.0;1144.0;1044.0;1056.0;1044.0;1144.0;1244.0;1256.0;796.0;1044.0;1244.0;796.0;696.0;1044.0;1244.0;1244.0;696.0;1044.0;908.0;808.0;1156.0;1056.0;1044.0;896.0;1203.0;1103.0;1103.0;360.0 2 43.0179:[C]([C])[O];59.0481:[C]([C])([C])[O];79.055:[C](=[C])[C][C]([C])[C];81.0702:[C](=[C])[C][C]([C])[C];91.0546:[C]1[C][C][C][C]C1=[C];92.0576:[C]1[C][C][C][C]C1=[C];93.0707:[C]1[C][C][C][C]C1=[C];95.0492:C(=[C])([C]=O)[C]([C])[C];95.0865:[C]([C][C][C][C])[C]=[C];97.1022:[C]([C][C][C][C])[C]=[C];105.0697:[C]1[C][C][C][C]([C])C1=[C];106.0406:[C]([C])[C]([C])C(=[C])[C]=O;107.0859:[C]1[C][C][C]([C])[C]C1=[C];111.0827:[C]1[C][C]([C])[C][C][C]1[O];119.0852:[C]1[C][C][C]([C])[C]([C])C1=[C];121.1013:[C]1[C][C]C([C])([C])[C]C1=[C];123.1178:[C]1[C][C]C([C])([C])[C]C1=[C];125.0952:[C]1[C]C([C])([C])[C][C][C]1[O];133.1007:[C]1[C][C][C]([C][C])[C]([C])C1=[C];135.08:[C]1[C][C]([C])[C][C]C1([C]=[C])[O];136.1213:[C]1[C][C]C([C])([C])[C]([C])C1=[C];137.0939:[C]1[C][C]([C])[C][C]C1([C]=[C])[O];159.1169:[C]1[C][C]C2([C])[C][C][C][C][C]2C1=[C];160.1199:[C]1[C][C]C2([C])[C][C][C][C][C]2C1=[C];161.0953:[C]1[C]C([C])([C])[C][C][C]1C(=[C])[C]=O;175.1121:[C]1[C][C]([C])[C]([C][C]1C(=[C])[C]=O)[C]=[C];177.1282:[C]1[C][C][C]([C])[C]([C][C]([C]=[C])[O])C1=[C];193.1595:[C]1[C][C][C]2[C][C]C([C][C]2C1=[C])([C]=[C])[O];199.1477:[C]1[C][C]C2([C])[C][C][C]([C][C]2C1=[C])C(=[C])[C];200.1528:[C]1[C][C]C2([C])[C][C][C]([C][C]2C1=[C])C(=[C])[C];201.1633:[C]1[C][C]C2([C])[C][C][C]([C][C]2C1=[C])C(=[C])[C];217.1594:[C]1[C][C]C2([C])[C][C][C]([C][C]2C1=[C])C(=[C])[C]=O 234.161979944 CNP0242903 C15H22O2 43.0179:[C2H3O]+;59.0481:[C3H5O+H]+H+;79.055:[C6H8-H]+;81.0702:[C6H8]+H+;91.0546:[C7H9-2H]+;92.0576:[C7H9-H]+;93.0707:[C7H9]+;95.0492:[C6H6O]+H+;95.0865:[C7H11]+;97.1022:[C7H11+H]+H+;105.0697:[C8H11-2H]+;106.0406:[C7H8O-2H]+;107.0859:[C8H12-H]+;111.0827:[C7H11O]+;119.0852:[C9H13-2H]+;121.1013:[C9H14-H]+;123.1178:[C9H14]+H+;125.0952:[C8H13O]+;133.1007:[C10H15-2H]+;135.08:[C9H13O-2H]+;136.1213:[C10H16]+;137.0939:[C9H13O]+;159.1169:[C12H17-2H]+;160.1199:[C12H17-H]+;161.0953:[C11H14O-H]+;175.1121:[C12H14O]+H+;177.1282:[C12H17O]+;193.1595:[C13H18O+2H]+H+;199.1477:[C15H20-H]+;200.1528:[C15H20]+;201.1633:[C15H20]+H+;217.1594:[C15H20O]+H+ UHFFFAOYSA VRDBEJGMTYROKE 443.5425981153589 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0697_93.2;106.0406_27.3;107.0859_233.1;111.0827_32.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;159.1169_999.0;160.1199_159.8;161.0953_32.6;175.1121_36.0;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 32 63 722 722_CNP0242903 0.8054822661199127 0.6036180418570355 InChI=1S/C15H22O2/c1-13(2)7-5-8-15(13,4)11-10-14(3,17)9-6-12(11)16/h6,9-10,17H,5,7-8H2,1-4H3 796.0;1060.0;1856.0;1244.0;1044.0;796.0;696.0;708.0;708.0;1408.0;1756.0;1244.0;1044.0;960.0;1592.0;1903.0;1256.0;696.0;1308.0;1539.0;1903.0;1256.0;1056.0;1520.0;1420.0;1044.0;1320.0;960.0;960.0;1203.0;1103.0;1103.0;360.0 2 43.0179:[C]([C])[O];59.0481:[C]([C])([C])[O];79.055:[C]([C])([C])[C]([C])[C];81.0702:C([C])([C])([C])[C][C];95.0492:[C](=[C])C([C])([C]=[C])[O];95.0865:[C]1[C][C][C]([C])[C]1[C];97.1022:[C]1[C][C][C]([C])[C]1[C];105.0445:[C]1=[C]C([C]=[C][C]1[C])=O;106.0406:[C]1=[C]C([C]=[C][C]1[C])=O;107.0859:[C]1[C][C]C([C])([C])[C]1[C];111.0827:[C](=[C]C([C])([C])[O])[C][C];119.0852:[C]1[C][C]C([C])([C]=[C])[C]1[C];121.1013:[C]1[C][C]C([C])([C]=[C])[C]1[C];123.1178:[C]1[C][C]C([C])([C])C1([C])[C];125.0952:[C](=[C])C([C])([C]=[C][C][C])[O];133.1007:[C]1[C][C]C([C])([C][C])C1([C])[C];135.08:[C]1=[C]C(C(=[C][C]1[C])[C][C])=O;136.1213:[C]1[C][C]C([C])([C]=[C])C1([C])[C];137.0939:[C]1[C][C]C([C])([C][C]=O)[C]1[C];147.1185:[C]1[C][C]C([C])(C(=[C])[C])C1([C])[C];159.1169:[C]1[C][C]C([C])(C(=[C])[C][C])C1([C])[C];160.1199:[C]1[C][C]C([C])([C]=[C][C][C])C1([C])[C];161.0953:[C]([C])[C]([C])C1=[C][C]([C])[C]=[C]C1=O;173.1335:[C]1[C][C]C([C])([C]=[C][C]([C])[C])C1([C])[C];174.1391:[C]1[C][C]C([C])([C]=[C][C]([C])[C])C1([C])[C];175.1121:[C]1[C][C]C([C])(C(=[C])C([C]=[C])=O)[C]1[C];175.1487:[C]1[C][C]C([C])([C]=[C][C]([C])[C])C1([C])[C];177.1282:[C]1[C][C]C([C])(C(=[C])C([C])=O)C1([C])[C];193.1595:[C]1[C][C]C([C])([C]=[C]C([C])([C])[O])C1([C])[C];199.1477:[C]1[C][C]C([C])(C2=[C][C]([C])[C]=[C][C]2)C1([C])[C];200.1528:[C]1[C][C]C([C])(C2=[C][C]([C])[C]=[C][C]2)C1([C])[C];201.1633:[C]1[C][C]C([C])(C2=[C][C]([C])[C]=[C][C]2)C1([C])[C];217.1594:[C]1[C][C]C([C])(C2=[C][C]([C])[C]=[C]C2=O)C1([C])[C] 234.161979944 CNP0198045 C15H22O2 43.0179:[C2H4O-H]+;59.0481:[C3H5O+H]+H+;79.055:[C6H9-2H]+;81.0702:[C6H11-2H]+;95.0492:[C6H7O]+;95.0865:[C7H12-H]+;97.1022:[C7H12]+H+;105.0445:[C7H5O]+;106.0406:[C7H5O]+H+;107.0859:[C8H12-H]+;111.0827:[C7H9O+H]+H+;119.0852:[C9H13-2H]+;121.1013:[C9H13]+;123.1178:[C9H15]+;125.0952:[C8H10O+2H]+H+;133.1007:[C10H15-2H]+;135.08:[C9H8O+2H]+H+;136.1213:[C10H16]+;137.0939:[C9H12O]+H+;147.1185:[C11H16-H]+;159.1169:[C12H17-2H]+;160.1199:[C12H18-2H]+;161.0953:[C11H12O]+H+;173.1335:[C13H19-2H]+;174.1391:[C13H19-H]+;175.1121:[C12H15O]+;175.1487:[C13H19]+;177.1282:[C12H17O]+;193.1595:[C13H21O]+;199.1477:[C15H20-H]+;200.1528:[C15H20]+;201.1633:[C15H20]+H+;217.1594:[C15H20O]+H+ UHFFFAOYSA IAHVMQAYDBMMQB 442.4852293865174 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0445_28.6;106.0406_27.3;107.0859_233.1;111.0827_32.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;147.1185_44.0;159.1169_999.0;160.1199_159.8;161.0953_32.6;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 33 63 722 722_CNP0198045 0.8042568575019778 0.6017499257451684 InChI=1S/C15H22O2/c1-10-5-6-15(16)11(2)7-12-8-13(3,4)9-14(10,12)17-15/h7-8,10,16H,5-6,9H2,1-4H3 1404.0;1768.0;1756.0;1392.0;1868.0;1768.0;1668.0;1404.0;1504.0;1404.0;2032.0;1392.0;1504.0;1604.0;1392.0;1492.0;1504.0;1604.0;1404.0;1504.0;1056.0;1404.0;1420.0;1604.0;1504.0;1056.0;1768.0;1056.0;1668.0;1056.0;1404.0;1280.0;1180.0;1080.0;360.0 2 43.0179:[C]([C])[O];59.0481:[C]([C])[C][O];79.055:[C]([C])=[C][C]([C])[C];81.0702:[C]=[C]C([C])([C])[C];91.0546:[C]1=[C]C([C])([C])[C][C]1;92.0576:[C]1=[C]C([C])([C])[C][C]1;93.0707:[C]1=[C]C([C])([C])[C][C]1;95.0492:C([C])(=[C][C]=[C])[C][O];95.0865:[C]([C])[C][C][C]([C])[C];97.1022:[C]([C])[C][C][C]([C])[C];105.0697:[C]([C])[C][C]C([C])([C])[C];107.0859:[C]([C])=[C][C]=[C][C]([C])[C];111.0827:[C]([C])[C]([C][C]([C])[C])[O];119.0852:[C]([C])[C]1[C]C([C])([C])[C]=[C]1;121.1013:[C]([C])=[C][C]=[C]C([C])([C])[C];123.1178:[C]([C])=[C][C]=[C]C([C])([C])[C];125.0952:[C]([C])([C])[C]([C][C]([C])[C])[O];131.0851:[C]([C])=[C]C1=[C]C([C])([C])[C][C]1;133.1007:[C]([C])=[C]C1=[C]C([C])([C])[C][C]1;135.08:C([C])(=[C][C]=[C][C]([C])[C])[C][O];136.1213:[C]([C])([C])[C]1[C]C([C])([C])[C]=[C]1;137.0939:[C]([C])C1([C]C([C])([C])[C]=[C]1)[O];147.1185:[C]([C])([C])[C]1[C]C([C])([C])[C]=C1[C];159.1169:[C]([C])[C]1[C]C([C])([C])[C]=C1[C]=[C][C];160.1199:[C]([C])[C]1[C]C([C])([C])[C]=C1[C]=[C][C];161.0953:[C]1[C][C]([C])[C]2C([C]=C([C])[C]1O2)=[C];174.1391:[C]([C])([C])[C]([C]C([C])([C])[C])[C][C]=[C][C];175.1121:C1([C])=[C]C2=[C]C([C])([C])[C][C]2O[C]1[C];175.1487:[C]([C])([C])[C]([C]C([C])([C])[C])[C][C]=[C][C];177.1282:[C]1[C][C]([C])C2([C]C([C])([C])[C]=[C]2)O[C]1;193.1595:[C]([C][C][C])[C](C([C])=[C][C]=[C][C]([C])[C])[O];199.1477:[C]1[C][C]([C])[C]2[C]C([C])([C])[C]=C2[C]=C([C])[C]1;200.1528:[C]1[C][C]([C])[C]2[C]C([C])([C])[C]=C2[C]=C([C])[C]1;201.1633:[C]1[C][C]([C])[C]2[C]C([C])([C])[C]=C2[C]=C([C])[C]1;217.1594:[C]1[C][C]([C])C23[C]C([C])([C])[C]=C3[C]=C([C])[C]1O2 234.161979944 CNP0198978 C15H22O2 43.0179:[C2H3O]+;59.0481:[C3H5O+H]+H+;79.055:[C6H8-H]+;81.0702:[C6H9]+;91.0546:[C7H9-2H]+;92.0576:[C7H9-H]+;93.0707:[C7H9]+;95.0492:[C6H6O]+H+;95.0865:[C7H12-H]+;97.1022:[C7H12]+H+;105.0697:[C8H10-H]+;107.0859:[C8H11]+;111.0827:[C7H12O-H]+;119.0852:[C9H13-2H]+;121.1013:[C9H13]+;123.1178:[C9H13+H]+H+;125.0952:[C8H14O-H]+;131.0851:[C10H13-2H]+;133.1007:[C10H13]+;135.08:[C9H12O-H]+;136.1213:[C10H15]+H+;137.0939:[C9H13O]+;147.1185:[C11H16-H]+;159.1169:[C12H17-2H]+;160.1199:[C12H17-H]+;161.0953:[C11H12O]+H+;174.1391:[C13H19-H]+;175.1121:[C12H14O]+H+;175.1487:[C13H19]+;177.1282:[C12H16O]+H+;193.1595:[C13H20O]+H+;199.1477:[C15H21-2H]+;200.1528:[C15H21-H]+;201.1633:[C15H21]+;217.1594:[C15H20O]+H+ UHFFFAOYSA XJZWWPVGDNZITE 441.1157975124517 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0697_93.2;107.0859_233.1;111.0827_32.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;131.0851_93.2;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;147.1185_44.0;159.1169_999.0;160.1199_159.8;161.0953_32.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 35 63 722 722_CNP0198978 0.8053577628526304 0.6013602676820894 InChI=1S/C15H22O2/c1-10-9-17-12-8-14(2)5-4-6-15(3,16)13(14)7-11(10)12/h9,13,16H,4-8H2,1-3H3 796.0;696.0;2051.0;1492.0;2282.0;2182.0;2182.0;696.0;1492.0;1392.0;1756.0;1156.0;1044.0;1156.0;1056.0;796.0;2282.0;2182.0;1144.0;1056.0;1244.0;2382.0;2282.0;2182.0;1915.0;1815.0;1715.0;796.0;2282.0;2182.0;796.0;2182.0;696.0;1903.0;2046.0;1946.0;1846.0;360.0 2 43.0179:[C]([C])[O];59.0481:[C]([C])([C])[O];79.055:c([C])([c])[c][C][C];81.0702:[C]([C][C])[C]([C])[C];91.0546:c([C])([c])c([C])[c][C];92.0576:c([C])([c])c([C])[c][C];93.0707:c([C])([c])c([C])[c][C];95.0492:c1([C])[c]oc([C])[c]1;95.0865:[C]([C][C])[C]([C])[C][C];97.1022:[C]([C][C])[C]([C])[C][C];106.0406:[c]([C])c([C][C])[c]o[c];107.0859:[C]1[C][C][C]([C])[C][C]1[C];111.0827:[C]1[C][C]C([C])([C][C]1)[O];121.1013:[C]1[C][C][C]([C])[C]([C])[C]1[C];123.1178:[C]1[C][C][C]([C])[C]([C])[C]1[C];125.0952:[C]1[C][C]C([C])([C][C]1[C])[O];131.0851:c([C])([c])c1[C][C][C]([C])[C][c]1;133.1007:c([C])([c])c1[C][C][C]([C])[C][c]1;135.08:[c]1[c]oc2[C][C]([C])[C][C]c12;136.1213:[C]1[C][C][C]([C])[C]([C])C1([C])[C];137.0939:[C]1[C][C]C([C])([C]([C])[C]1[C])[O];144.0913:c([C])([c])c1[C][C]C([C])([C])[C][c]1;145.1008:c([C])([c])c1[C][C]C([C])([C])[C][c]1;147.1185:c([C])([c])c1[C][C]C([C])([C])[C][c]1;158.107:[C]1[C][C][C]([C])[C]2[C][c][c][C]C12[C];159.1169:[C]1[C][C][C]([C])[C]2[C][c][c][C]C12[C];160.1199:[C]1[C][C][C]([C])[C]2[C][c][c][C]C12[C];161.0953:c1([C])[c]oc2[C]C([C])([C])[C][C]c12;173.1335:[C]([C][C])C1([C])[C][c]c([C][C]1)c([C])[c];174.1391:[C]([C][C])C1([C])[C][c]c([C][C]1)c([C])[c];175.1121:[C]([C])C1([C])[C]c2c([C][C]1)c([C])[c]o2;175.1487:[C]([C][C])C1([C])[C][c]c([C][C]1)c([C])[c];177.1282:[C]([C])C1([C])[C]c2c([C][C]1)c([C])[c]o2;193.1595:[C]1[C][C]C([C])([C]2[C]c([c])[c][C]C12[C])[O];199.1477:[C]1[C][C][C]([C])[C]2[C]c(c([C])[c])[c][C]C12[C];200.1528:[C]1[C][C][C]([C])[C]2[C]c(c([C])[c])[c][C]C12[C];201.1633:[C]1[C][C][C]([C])[C]2[C]c(c([C])[c])[c][C]C12[C];217.1594:[C]1[C][C][C]([C])[C]2[C]c3c([C])[c]oc3[C]C12[C] 234.161979944 CNP0283088 C15H22O2 43.0179:[C2H4O-H]+;59.0481:[C3H6O]+H+;79.055:[C6H7]+;81.0702:[C6H10-H]+;91.0546:[C7H8-H]+;92.0576:[C7H8]+;93.0707:[C7H8]+H+;95.0492:[C6H6O]+H+;95.0865:[C7H12-H]+;97.1022:[C7H12]+H+;106.0406:[C7H7O-H]+;107.0859:[C8H12-H]+;111.0827:[C7H11O]+;121.1013:[C9H14-H]+;123.1178:[C9H14]+H+;125.0952:[C8H14O-H]+;131.0851:[C10H12-H]+;133.1007:[C10H12]+H+;135.08:[C9H9O+H]+H+;136.1213:[C10H16]+;137.0939:[C9H15O-2H]+;144.0913:[C11H14-2H]+;145.1008:[C11H14-H]+;147.1185:[C11H14]+H+;158.107:[C12H16-2H]+;159.1169:[C12H16-H]+;160.1199:[C12H16]+;161.0953:[C11H14O-H]+;173.1335:[C13H18-H]+;174.1391:[C13H18]+;175.1121:[C12H16O-H]+;175.1487:[C13H18]+H+;177.1282:[C12H16O]+H+;193.1595:[C13H18O+2H]+H+;199.1477:[C15H21-2H]+;200.1528:[C15H21-H]+;201.1633:[C15H21]+;217.1594:[C15H20O]+H+ UHFFFAOYSA SUKDEKGXCURCRC 440.83015671733335 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;106.0406_27.3;107.0859_233.1;111.0827_32.6;121.1013_46.0;123.1178_86.6;125.0952_73.3;131.0851_93.2;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;144.0913_39.3;145.1008_36.6;147.1185_44.0;158.107_39.3;159.1169_999.0;160.1199_159.8;161.0953_32.6;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 38 63 722 722_CNP0283088 0.8112324385904082 0.60087750065893 InChI=1S/C15H22O2/c1-10-4-5-12-11(8-10)9-15(14(12,2)3)6-7-17-13(15)16/h8,11-12H,4-7,9H2,1-3H3 808.0;1639.0;1044.0;1144.0;1244.0;1144.0;796.0;1504.0;696.0;1392.0;1856.0;796.0;1416.0;1244.0;1044.0;1144.0;1416.0;1244.0;1504.0;696.0;1404.0;1244.0;1044.0;1244.0;1144.0;1504.0;1256.0;1156.0;1056.0;796.0;1156.0;1156.0;1663.0;1563.0;820.0 2 43.0179:[C]([C])[O];59.0481:[C]([C])O[C];79.055:[C]1[C][C]=[C][C][C]1;81.0702:[C]1[C][C]=[C][C][C]1;91.0546:[C]1[C][C]=[C][C]([C])[C]1;92.0576:[C]1[C][C]=[C][C]([C])[C]1;93.0707:[C]1[C]C([C])=[C][C][C]1;95.0492:[C]([C])([C])[C]([C])[C]=O;95.0865:[C]1[C]C([C])=[C][C][C]1;97.1022:[C]([C])[C]([C])[C]([C])[C];105.0697:[C]1([C])[C][C]C([C])([C])[C]1;107.0859:[C]1[C]C([C])=[C][C]([C])[C]1;111.0827:[C][C][C]([C]=O)[C]([C])[C];119.0852:[C]1[C][C]=[C][C][C]1[C]([C])[C];121.1013:[C]1[C][C]=[C][C][C]1[C]([C])[C];123.1178:[C]1[C][C]=[C][C][C]1[C]([C])[C];125.0952:[C][C]C([C])([C]=O)[C]([C])[C];133.1007:[C]1[C][C]=[C][C]([C])[C]1[C]([C])[C];135.08:[C]1[C][C]([C]=O)C([C])([C])[C]1[C];136.1213:[C]1[C]C([C])=[C][C][C]1[C]([C])[C];137.0939:[C]1[C][C]([C]=O)C([C])([C])[C]1[C];145.1008:[C]1[C][C]=[C][C]2[C][C]C([C])([C])[C]12;147.1185:[C]1[C][C]=[C][C]2[C][C]C([C])([C])[C]12;159.1169:[C]1[C][C]=[C][C]2[C][C]([C])C([C])([C])[C]12;160.1199:[C]1[C][C]=[C][C]2[C][C]([C])C([C])([C])[C]12;161.0953:[C]([C])=[C][C]1[C][C]([C]=O)C([C])([C])[C]1;173.1335:[C]1[C][C]=[C][C]2[C][C]([C][C])C([C])([C])[C]12;174.1391:[C]1[C][C]=[C][C]2[C][C]([C][C])C([C])([C])[C]12;175.1121:[C]1[C][C]=[C][C]2[C][C]([C]=O)C([C])([C])[C]12;175.1487:[C]1[C]C([C])=[C][C]2[C][C]([C])C([C])([C])[C]12;177.1282:[C]1[C][C]=[C][C]2[C][C]([C]=O)C([C])([C])[C]12;193.1595:[C]1[C][C]=[C][C]2[C][C]([C][C][O])C([C])([C])[C]12;200.1528:[C]1[C]C([C])=[C][C]2[C]C([C][C])([C])C([C])([C])[C]12;201.1633:[C]1[C]C([C])=[C][C]2[C]C([C][C])([C])C([C])([C])[C]12;217.1594:[C]1[C]C([C])=[C][C]2[C]C([C][C])([C]=O)C([C])([C])[C]12 234.161979944 CNP0224043 C15H22O2 43.0179:[C2H4O-H]+;59.0481:[C3H4O+2H]+H+;79.055:[C6H7]+;81.0702:[C6H7+H]+H+;91.0546:[C7H9-2H]+;92.0576:[C7H9-H]+;93.0707:[C7H10-H]+;95.0492:[C6H8O-H]+;95.0865:[C7H10]+H+;97.1022:[C7H12]+H+;105.0697:[C8H11-2H]+;107.0859:[C8H12-H]+;111.0827:[C7H10O]+H+;119.0852:[C9H13-2H]+;121.1013:[C9H13]+;123.1178:[C9H13+H]+H+;125.0952:[C8H12O]+H+;133.1007:[C10H15-2H]+;135.08:[C9H12O-H]+;136.1213:[C10H16]+;137.0939:[C9H12O]+H+;145.1008:[C11H15-2H]+;147.1185:[C11H15]+;159.1169:[C12H17-2H]+;160.1199:[C12H17-H]+;161.0953:[C11H14O-H]+;173.1335:[C13H19-2H]+;174.1391:[C13H19-H]+;175.1121:[C12H15O]+;175.1487:[C13H20-H]+;177.1282:[C12H15O+H]+H+;193.1595:[C13H19O+H]+H+;200.1528:[C15H22-2H]+;201.1633:[C15H22-H]+;217.1594:[C15H22O-H]+ UHFFFAOYSA LWKYOCBKCDIMKI 440.476261932602 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0697_93.2;107.0859_233.1;111.0827_32.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;145.1008_36.6;147.1185_44.0;159.1169_999.0;160.1199_159.8;161.0953_32.6;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;200.1528_32.0;201.1633_30.0;217.1594_50.0 35 63 722 722_CNP0224043 0.8037791392229591 0.6005963408929031 InChI=1S/C15H22O2/c1-8-5-6-10-13(14(10,3)4)15(17)9(2)12(16)7-11(8)15/h7-10,13,17H,5-6H2,1-4H3 1060.0;1756.0;1244.0;796.0;1492.0;1256.0;796.0;696.0;1244.0;1144.0;796.0;1392.0;1056.0;1392.0;1256.0;1520.0;1320.0;1256.0;1156.0;1056.0;1056.0;1520.0;1420.0;1056.0;1320.0;796.0;960.0;1203.0;1103.0;1103.0;360.0 2 43.0179:[C]([C])=O;59.0481:[C]([C])[C][O];79.055:[C]([C])[C]1[C][C]1[C];81.0702:[C]1([C])[C]C1([C])[C];93.0707:[C]([C][C]([C])[C]=[C])[C];95.0492:[C]1([C])C([C]=[C][C]1)=O;95.0865:[C]([C])[C]1[C]C1([C])[C];97.1022:[C]([C])[C]1[C]C1([C])[C];107.0859:[C]([C][C])[C]1[C]C1([C])[C];111.0827:[C][C][C]([C])[C]=[C][C]=O;123.1178:[C]([C][C][C])[C]1[C]C1([C])[C];125.0952:[C]([C])[C]([C]1[C]C1([C])[C])[O];135.08:[C]([C])([C])C1=[C]C([C]([C])[C]1)=O;136.1213:[C]([C][C]([C])[C]=[C])[C][C]([C])[C];137.0939:[C]([C])([C])C1=[C]C([C]([C])[C]1)=O;145.1008:[C]1[C][C]([C])[C][C][C]2[C]1C2([C])[C];147.1185:[C]1[C][C]([C])[C][C][C]2[C]1C2([C])[C];158.107:[C]1[C][C]([C])C(=[C])[C][C]2[C]1C2([C])[C];159.1169:[C]1[C][C]([C])C(=[C])[C][C]2[C]1C2([C])[C];160.1199:[C]1[C][C]([C])C(=[C])[C][C]2[C]1C2([C])[C];161.0953:[C]1([C])C([C]=[C][C]1[C]2[C]C2([C])[C])=O;173.1335:[C]1[C][C]([C])[C][C]([C][C])[C]2[C]1C2([C])[C];174.1391:[C]1[C][C]([C])[C][C]([C][C])[C]2[C]1C2([C])[C];175.1121:[C]1([C])C([C]=[C][C]1[C]2[C]([C])C2([C])[C])=O;175.1487:[C]1[C][C]([C])[C][C]([C][C])[C]2[C]1C2([C])[C];177.1282:[C]1[C][C]([C])C(=[C])[C]([C]2[C]1C2([C])[C])[O];193.1595:[C]1[C][C]([C])[C]C([C][C])([C]2[C]1C2([C])[C])[O];199.1477:[C]1[C][C]([C])C2=[C][C][C]([C])[C]2[C]3[C]1C3([C])[C];200.1528:[C]1[C][C]([C])C2=[C][C][C]([C])[C]2[C]3[C]1C3([C])[C];201.1633:[C]1[C][C]([C])C2=[C][C][C]([C])[C]2[C]3[C]1C3([C])[C];217.1594:[C]1[C][C]([C])C2=[C]C([C]([C])[C]2[C]3[C]1C3([C])[C])=O 234.161979944 CNP0283628 C15H22O2 43.0179:[C2HO+H]+H+;59.0481:[C3H5O+H]+H+;79.055:[C6H9-2H]+;81.0702:[C6H10-H]+;93.0707:[C7H10-H]+;95.0492:[C6H4O+2H]+H+;95.0865:[C7H12-H]+;97.1022:[C7H12]+H+;107.0859:[C8H13-2H]+;111.0827:[C7H9O+H]+H+;123.1178:[C9H16-H]+;125.0952:[C8H13O]+;135.08:[C9H10O]+H+;136.1213:[C10H16]+;137.0939:[C9H10O+2H]+H+;145.1008:[C11H15-2H]+;147.1185:[C11H15]+;158.107:[C12H16-2H]+;159.1169:[C12H16-H]+;160.1199:[C12H16]+;161.0953:[C11H12O]+H+;173.1335:[C13H19-2H]+;174.1391:[C13H19-H]+;175.1121:[C12H14O]+H+;175.1487:[C13H19]+;177.1282:[C12H18O-H]+;193.1595:[C13H21O]+;199.1477:[C15H20-H]+;200.1528:[C15H20]+;201.1633:[C15H20]+H+;217.1594:[C15H20O]+H+ UHFFFAOYSA HKHLLRWQSNCOHC 440.27015635765616 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;107.0859_233.1;111.0827_32.6;123.1178_86.6;125.0952_73.3;135.08_34.6;136.1213_32.0;137.0939_28.6;145.1008_36.6;147.1185_44.0;158.107_39.3;159.1169_999.0;160.1199_159.8;161.0953_32.6;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 31 63 722 722_CNP0283628 0.8038276294693434 0.5994926579873945 InChI=1S/C15H22O2/c1-10-5-4-6-12-7-13-15(16,9-14(10,12)3)11(2)8-17-13/h7,10,13,16H,2,4-6,8-9H2,1,3H3 1320.0;1604.0;1492.0;1392.0;1508.0;1408.0;1056.0;1308.0;1392.0;1520.0;1244.0;1420.0;1044.0;1392.0;1244.0;796.0;696.0;1392.0;1492.0;696.0;1392.0;1268.0;1168.0;1068.0;1068.0;1056.0;1056.0;808.0;1256.0;1280.0;1180.0;1080.0;360.0 2 43.0179:[C][C][O];59.0481:[C]([C])([C])[O];79.055:[C]([C])[C]([C])[C]=[C];81.0702:[C]([C])[C]([C])[C]=[C];92.0576:[C]1[C][C][C][C]([C])[C]1;93.0707:[C]1[C][C][C][C]([C])[C]1;95.0492:C1(=[C])[C]O[C][C]1[C];95.0865:[C]1[C][C][C][C]([C])[C]1;97.1022:[C]([C])[C]([C])[C]([C])[C];105.0445:C1(=[C])[C]O[C]([C])[C]1[C];105.0697:[C]1[C][C]C(=[C])[C]([C])[C]1;106.0406:C1(=[C])[C]O[C]([C])[C]1[C];107.0859:[C]1[C][C]C(=[C])[C]([C])[C]1;111.0827:[C][C][C][C]=[C][C]O[C];119.0852:[C]1[C][C]C(=[C])C([C])([C])[C]1;121.1013:[C]1[C][C]C(=[C])[C]([C])[C]1[C];123.1178:[C]1[C][C]C(=[C])[C]([C])[C]1[C];125.0952:[C]([C])[C]([C])[C][C]([C]=[C])[O];135.08:[C][C][C][C]=[C][C]O[C][C]=[C];136.1213:[C]1[C][C]C(=[C])C([C])([C])[C]1[C];137.0939:[C][C][C][C]=[C][C]O[C][C]=[C];157.1013:[C]1[C][C]C2=[C][C][C][C]C2([C])[C]1[C];158.107:[C]1[C][C]C2=[C][C][C][C]C2([C])[C]1[C];159.1169:[C]1[C][C]C2=[C][C][C][C]C2([C])[C]1[C];160.1199:[C]1[C][C]C2=[C][C][C][C]C2([C])[C]1[C];161.0953:C1(=[C])[C]O[C]2[C]=C([C])[C]([C])[C][C]12;175.1121:[C]([C])C1=[C][C]2[C]([C][C]1[C])C(=[C])[C]O2;177.1282:[C]1[C][C]C2=[C][C][C]([C]C2([C])[C]1[C])[O];193.1595:[C]1[C][C]C2=[C][C]([C][C]C2([C])[C]1[C])O[C];199.1477:[C]1[C][C]C2=[C][C][C]([C]C2([C])[C]1[C])C(=[C])[C];200.1528:[C]1[C][C]C2=[C][C][C]([C]C2([C])[C]1[C])C(=[C])[C];201.1633:[C]1[C][C]C2=[C][C][C]([C]C2([C])[C]1[C])C(=[C])[C];217.1594:[C]1[C][C]C2=[C][C]3[C]([C]C2([C])[C]1[C])C(=[C])[C]O3 234.161979944 CNP0210859 C15H22O2 43.0179:[C2H2O]+H+;59.0481:[C3H4O+2H]+H+;79.055:[C6H8-H]+;81.0702:[C6H8]+H+;92.0576:[C7H10-2H]+;93.0707:[C7H10-H]+;95.0492:[C6H6O]+H+;95.0865:[C7H10]+H+;97.1022:[C7H13]+;105.0445:[C7H7O-2H]+;105.0697:[C8H11-2H]+;106.0406:[C7H7O-H]+;107.0859:[C8H11]+;111.0827:[C7H10O]+H+;119.0852:[C9H13-2H]+;121.1013:[C9H14-H]+;123.1178:[C9H14]+H+;125.0952:[C8H12O]+H+;135.08:[C9H12O-H]+;136.1213:[C10H16]+;137.0939:[C9H12O]+H+;157.1013:[C12H15-2H]+;158.107:[C12H15-H]+;159.1169:[C12H15]+;160.1199:[C12H15]+H+;161.0953:[C11H12O]+H+;175.1121:[C12H14O]+H+;177.1282:[C12H18O-H]+;193.1595:[C13H18O+2H]+H+;199.1477:[C15H21-2H]+;200.1528:[C15H21-H]+;201.1633:[C15H21]+;217.1594:[C15H20O]+H+ UHFFFAOYSA ZBMRWWPJIKJAJU 439.4610960749126 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0445_28.6;105.0697_93.2;106.0406_27.3;107.0859_233.1;111.0827_32.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;135.08_34.6;136.1213_32.0;137.0939_28.6;157.1013_239.8;158.107_39.3;159.1169_999.0;160.1199_159.8;161.0953_32.6;175.1121_36.0;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 33 63 722 722_CNP0210859 0.8029195415678599 0.5984874863207773 InChI=1S/C15H22O2/c1-8-10(3)15-7-12(16)9(2)11(15)5-6-14(15,4)13(8)17/h9,11-12,16H,5-7H2,1-4H3 796.0;696.0;1492.0;1392.0;1592.0;1492.0;1392.0;1392.0;1392.0;1308.0;1492.0;1392.0;1308.0;1156.0;1244.0;1156.0;1044.0;1639.0;1539.0;1439.0;1639.0;1520.0;1420.0;796.0;1539.0;1439.0;796.0;1439.0;696.0;1144.0;1303.0;1203.0;1103.0;360.0 2 43.0179:[C]([C])[O];59.0481:[C]([C])[C][O];79.055:[C]([C])=C([C])[C][C];81.0702:[C]([C])=C([C])[C][C];92.0576:[C]1[C][C][C]([C])[C]1[C];93.0707:[C]1[C][C][C]([C])[C]1[C];95.0492:C([C])(=C([C])[C])[C]=O;95.0865:[C]1[C][C][C]([C])[C]1[C];97.1022:[C]([C][C][C][C])[C][C];111.0827:[C]([C])[C]([C])C([C][C])=O;121.1013:[C]1[C][C]([C][C])[C]([C])[C]1[C];123.1178:[C]1[C][C]([C][C])[C]([C])[C]1[C];125.0952:[C]1([C])[C][C]([C][C]1[O])[C][C];133.1007:[C]1[C][C]2[C]([C])[C][C][C]2[C]1[C];135.08:[C]1[C][C]2[C][C]([C][C]2[C]1[C])[O];136.1213:[C]1[C][C]2[C]([C])[C][C][C]2[C]1[C];137.0939:[C]1[C][C]2[C][C]([C][C]2[C]1[C])[O];144.0913:[C]1[C][C][C]2C([C])=C([C])[C]C12[C];145.1008:[C]1[C][C][C]2C([C])=C([C])[C]C12[C];147.1185:[C]1[C][C][C]2C([C])=C([C])[C]C12[C];158.107:[C]1[C][C]C2([C])C([C])=C([C])[C]C12[C];159.1169:[C]1[C][C]2[C]([C])[C][C]C2([C][C])[C]1[C];160.1199:[C]1[C][C]2[C]([C])[C][C]C2([C][C])[C]1[C];161.0953:[C]1[C][C][C]2C([C])=C([C])C(C12[C])=O;173.1335:[C]1[C][C]([C][C])[C]2C([C])=C([C])[C]C12[C];174.1391:[C]1[C][C]([C][C])[C]2C([C])=C([C])[C]C12[C];175.1121:[C]1[C][C]C2([C])C([C])=C([C])C(C12[C])=O;175.1487:[C]1[C][C]([C][C])[C]2C([C])=C([C])[C]C12[C];177.1282:[C]1[C][C]C2([C])C([C])=C([C])C(C12[C])=O;193.1595:[C]1[C][C]2[C]([C])[C]([C]C2(C([C])=[C])[C]1[C])[O];199.1477:[C]1[C][C]2[C]([C])[C][C]C32C([C])=C([C])[C]C13[C];200.1528:[C]1[C][C]2[C]([C])[C][C]C32C([C])=C([C])[C]C13[C];201.1633:[C]1[C][C]2[C]([C])[C][C]C32C([C])=C([C])[C]C13[C];217.1594:[C]1[C][C]2[C]([C])[C][C]C32C([C])=C([C])C(C13[C])=O 234.161979944 CNP0103798 C15H22O2 43.0179:[C2H4O-H]+;59.0481:[C3H6O]+H+;79.055:[C6H8-H]+;81.0702:[C6H8]+H+;92.0576:[C7H10-2H]+;93.0707:[C7H10-H]+;95.0492:[C6H6O]+H+;95.0865:[C7H10]+H+;97.1022:[C7H12]+H+;111.0827:[C7H10O]+H+;121.1013:[C9H14-H]+;123.1178:[C9H14]+H+;125.0952:[C8H12O]+H+;133.1007:[C10H14-H]+;135.08:[C9H13O-2H]+;136.1213:[C10H14+H]+H+;137.0939:[C9H13O]+;144.0913:[C11H14-2H]+;145.1008:[C11H14-H]+;147.1185:[C11H14]+H+;158.107:[C12H16-2H]+;159.1169:[C12H17-2H]+;160.1199:[C12H17-H]+;161.0953:[C11H14O-H]+;173.1335:[C13H18-H]+;174.1391:[C13H18]+;175.1121:[C12H16O-H]+;175.1487:[C13H18]+H+;177.1282:[C12H16O]+H+;193.1595:[C13H19O+H]+H+;199.1477:[C15H21-2H]+;200.1528:[C15H21-H]+;201.1633:[C15H21]+;217.1594:[C15H20O]+H+ UHFFFAOYSA SAGBUNSDAOYCRC 438.724249949327 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;111.0827_32.6;121.1013_46.0;123.1178_86.6;125.0952_73.3;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;144.0913_39.3;145.1008_36.6;147.1185_44.0;158.107_39.3;159.1169_999.0;160.1199_159.8;161.0953_32.6;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 34 63 722 722_CNP0103798 0.802431424311872 0.5931836025516406 InChI=1S/C15H22O2/c1-10-4-5-11-13(2,9-16)8-14(3)12(17)6-7-15(10,11)14/h6-7,10-11,16H,4-5,8-9H2,1-3H3 1044.0;696.0;1492.0;1392.0;1492.0;1392.0;1392.0;1756.0;1392.0;1492.0;1492.0;1392.0;1492.0;1392.0;1492.0;1639.0;1539.0;1244.0;1639.0;1508.0;1256.0;796.0;1144.0;1044.0;796.0;1044.0;696.0;960.0;1303.0;1203.0;1103.0;360.0 2 43.0179:[C][C][O];59.0481:[C]([C])[C][O];79.055:[C](=[C])[C][C]([C])[C];81.0702:[C](=[C])[C][C]([C])[C];93.0707:[C][C][C]([C])[C][C]=[C];95.0492:[C]=[C]C([C]([C])[C])=O;95.0865:[C][C][C]([C])[C][C]=[C];106.0406:C([C])(C([C])([C])[C][C])=O;107.0859:[C](=[C])[C]([C]([C])[C])[C][C];111.0827:C([C])([C][C][C])([C][O])[C];121.1013:[C]1[C][C]([C])[C]([C]1)[C]([C])[C];123.1178:[C]1[C][C]([C])[C]([C]1)[C]([C])[C];125.0952:[C]([C])C([C])([C][C][C])[C][O];135.08:[C]1=[C]C(C([C])([C])[C]1[C][C])=O;137.0939:[C]1=[C]C(C([C])([C])[C]1[C][C])=O;144.0913:[C]1[C][C]([C])C2([C]=[C][C][C]2[C])[C]1;145.1008:[C]1[C][C]([C])C2([C]=[C][C][C]2[C])[C]1;147.1185:[C]1[C][C]([C])[C]2[C]1[C]([C])[C][C]2[C];158.107:[C]1[C][C]([C])C2([C]=[C][C]C2([C])[C])[C]1;159.1169:[C]1[C][C]([C])C2([C])[C]1[C]([C])[C][C]2[C];160.1199:[C]1[C][C]([C])[C]2[C]1C([C])([C][C]2[C])[C];161.0953:[C]1[C][C]([C])C2([C]=[C]C([C]2[C])=O)[C]1;173.1335:[C]1[C][C]([C])C2([C]=[C])[C]1[C]([C])[C][C]2[C];174.1391:[C]1[C][C]([C])C2([C]=[C])[C]1[C]([C])[C][C]2[C];175.1121:[C]1[C][C]([C])C2([C]=[C]C(C2([C])[C])=O)[C]1;175.1487:[C]1[C][C]([C])C2([C]=[C])[C]1[C]([C])[C][C]2[C];177.1282:[C]1[C][C]([C])C2([C]=[C]C(C2([C])[C])=O)[C]1;193.1595:[C]1[C][C]([C])C2([C])[C]1C([C])([C][C]2[C])[C][O];199.1477:[C]1[C][C]([C])C23[C]=[C][C]C3([C])[C]C([C])([C])[C]12;200.1528:[C]1[C][C]([C])C23[C]=[C][C]C3([C])[C]C([C])([C])[C]12;201.1633:[C]1[C][C]([C])C23[C]=[C][C]C3([C])[C]C([C])([C])[C]12;217.1594:[C]1[C][C]([C])C23[C]=[C]C(C3([C])[C]C([C])([C])[C]12)=O 234.161979944 CNP0316166 C15H22O2 43.0179:[C2H3O]+;59.0481:[C3H6O]+H+;79.055:[C6H8-H]+;81.0702:[C6H8]+H+;93.0707:[C7H10-H]+;95.0492:[C6H7O]+;95.0865:[C7H10]+H+;106.0406:[C7H7O-H]+;107.0859:[C8H11]+;111.0827:[C7H12O-H]+;121.1013:[C9H14-H]+;123.1178:[C9H14]+H+;125.0952:[C8H14O-H]+;135.08:[C9H11O]+;137.0939:[C9H11O+H]+H+;144.0913:[C11H14-2H]+;145.1008:[C11H14-H]+;147.1185:[C11H17-2H]+;158.107:[C12H16-2H]+;159.1169:[C12H17-2H]+;160.1199:[C12H18-2H]+;161.0953:[C11H14O-H]+;173.1335:[C13H18-H]+;174.1391:[C13H18]+;175.1121:[C12H16O-H]+;175.1487:[C13H18]+H+;177.1282:[C12H16O]+H+;193.1595:[C13H21O]+;199.1477:[C15H21-2H]+;200.1528:[C15H21-H]+;201.1633:[C15H21]+;217.1594:[C15H20O]+H+ UHFFFAOYSA NJGZFBDZQNEJEN 434.8362113827432 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;93.0707_48.0;95.0492_49.3;95.0865_86.6;106.0406_27.3;107.0859_233.1;111.0827_32.6;121.1013_46.0;123.1178_86.6;125.0952_73.3;135.08_34.6;137.0939_28.6;144.0913_39.3;145.1008_36.6;147.1185_44.0;158.107_39.3;159.1169_999.0;160.1199_159.8;161.0953_32.6;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 32 63 722 722_CNP0316166 0.8002103941966332 0.59206787811627 InChI=1S/C15H22O2/c1-8-11(16)7-15(4)12(8)9-5-14(2,3)6-10(9)13(15)17/h9-11,16H,5-7H2,1-4H3 796.0;1060.0;1244.0;1044.0;1156.0;1056.0;1056.0;1044.0;796.0;696.0;1856.0;1592.0;1492.0;696.0;1492.0;1392.0;696.0;1392.0;1392.0;1392.0;1903.0;1703.0;1903.0;1803.0;1056.0;1539.0;1439.0;1044.0;1439.0;960.0;1044.0;1303.0;1203.0;1103.0;360.0 2 43.0179:[C]([C])[O];59.0481:[C]([C])[C][O];79.055:[C]1[C][C]([C])[C][C]1;81.0702:[C]1[C][C]([C])[C][C]1;91.0546:C=1([C])[C][C][C]([C])[C]1;92.0576:C=1([C])[C][C][C]([C])[C]1;93.0707:C=1([C])[C][C][C]([C])[C]1;95.0492:[C]1([C][C]([C])[C]=[C]1)[O];95.0865:[C]1[C]C([C])([C])[C][C]1;97.1022:[C]1[C]C([C])([C])[C][C]1;105.0445:[C]1[C][C]C([C])([C])C1=O;106.0406:[C]([C])=[C]C([C])([C])[C]=O;107.0859:[C]([C])=[C][C][C][C]([C])[C];111.0827:C=1([C])[C]([C][C]([C])[C]1)[O];121.1013:[C]([C])=[C][C][C]C([C])([C])[C];123.1178:[C]([C])=[C][C][C]C([C])([C])[C];125.0952:[C]1[C]C([C])([C])[C][C]1[C]=O;135.08:[C]([C])=C1[C][C]C(C1([C])[C])=O;136.1213:[C]([C])=[C][C][C][C]C([C])([C])[C];137.0939:C=1([C])[C]([C][C]([C])C1[C][C])[O];145.1008:[C]12[C]C([C])([C])[C][C]1[C][C]([C])[C]2;147.1185:[C]12[C]C([C])([C])[C][C]1[C][C]([C])[C]2;159.1169:[C]12[C]C([C])([C])[C][C]1[C]C([C])([C])[C]2;160.1199:[C]12[C]C([C])([C])[C][C]1[C]C([C])([C])[C]2;161.0953:C=1([C])[C][C]C2([C])C1[C][C]([C])C2=O;173.1335:[C]([C])=C1[C]2[C]C([C])([C])[C][C]2[C][C]1[C];174.1391:[C]([C])=C1[C]2[C]C([C])([C])[C][C]2[C][C]1[C];175.1121:[C]12[C]C([C])([C])[C][C]1C([C]([C])C2=[C])=O;175.1487:[C]([C])=C1[C]2[C]C([C])([C])[C][C]2[C][C]1[C];177.1282:[C]12[C]C([C])([C])[C][C]1C(C([C])([C])[C]2)=O;193.1595:C=1([C])[C]([C][C]([C])C1[C][C]C([C])([C])[C])[O];199.1477:C=1([C])[C][C]C2([C])C1[C]3[C]C([C])([C])[C][C]3[C]2;200.1528:C=1([C])[C][C]C2([C])C1[C]3[C]C([C])([C])[C][C]3[C]2;201.1633:C=1([C])[C][C]C2([C])C1[C]3[C]C([C])([C])[C][C]3[C]2;217.1594:C=1([C])[C][C]C2([C])C1[C]3[C]C([C])([C])[C][C]3C2=O 234.161979944 CNP0131406 C15H22O2 43.0179:[C2H4O-H]+;59.0481:[C3H5O+H]+H+;79.055:[C6H9-2H]+;81.0702:[C6H9]+;91.0546:[C7H8-H]+;92.0576:[C7H8]+;93.0707:[C7H8]+H+;95.0492:[C6H7O]+;95.0865:[C7H12-H]+;97.1022:[C7H12]+H+;105.0445:[C7H7O-2H]+;106.0406:[C7H8O-2H]+;107.0859:[C8H12-H]+;111.0827:[C7H10O]+H+;121.1013:[C9H14-H]+;123.1178:[C9H14]+H+;125.0952:[C8H12O]+H+;135.08:[C9H10O]+H+;136.1213:[C10H15]+H+;137.0939:[C9H12O]+H+;145.1008:[C11H15-2H]+;147.1185:[C11H15]+;159.1169:[C12H17-2H]+;160.1199:[C12H17-H]+;161.0953:[C11H12O]+H+;173.1335:[C13H18-H]+;174.1391:[C13H18]+;175.1121:[C12H15O]+;175.1487:[C13H18]+H+;177.1282:[C12H17O]+;193.1595:[C13H21O]+;199.1477:[C15H21-2H]+;200.1528:[C15H21-H]+;201.1633:[C15H21]+;217.1594:[C15H20O]+H+ UHFFFAOYSA DMCWLSNRDNSZJO 434.0183239962128 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0445_28.6;106.0406_27.3;107.0859_233.1;111.0827_32.6;121.1013_46.0;123.1178_86.6;125.0952_73.3;135.08_34.6;136.1213_32.0;137.0939_28.6;145.1008_36.6;147.1185_44.0;159.1169_999.0;160.1199_159.8;161.0953_32.6;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 35 63 722 722_CNP0131406 0.7992270237744578 0.5904293858398083 InChI=1S/C15H22O2/c1-10-7-11-8-12(2,3)9-15(11,17)13(4,16)14(10)5-6-14/h7-8,16-17H,5-6,9H2,1-4H3 796.0;1592.0;796.0;696.0;1156.0;1056.0;1056.0;1044.0;1256.0;1520.0;1156.0;1508.0;1056.0;696.0;1392.0;1492.0;696.0;1156.0;1056.0;1044.0;1056.0;1392.0;1492.0;1056.0;1156.0;1056.0;1156.0;1044.0;1256.0;1056.0;1492.0;720.0;820.0;920.0;360.0 2 43.0179:[C]([C])[O];59.0481:[C]([C])([C])[O];79.055:[C]1[C][C]1C([C])=[C];81.0702:[C]1[C][C]1C([C])=[C];91.0546:[C]1=[C]C([C])([C])[C][C]1;92.0576:[C]1=[C]C([C])([C])[C][C]1;93.0707:[C]1=[C]C([C])([C])[C][C]1;95.0492:[C]1=[C][C]([C])[C][C]1[O];95.0865:[C]1=[C]C([C])([C])[C][C]1;103.0562:C1([C])=[C]C([C])([C])[C][C]1;105.0697:[C]1[C]C1(C([C])=[C])[C][C];106.0406:C1([C])=[C][C]([C])[C][C]1[O];107.0859:[C]1[C]C1(C([C])=[C])[C][C];111.0827:[C]1=[C]C([C])([C])[C][C]1[O];121.1013:[C]([C])=[C][C]=[C]C([C])([C])[C];123.1178:[C]([C])=[C][C]=[C]C([C])([C])[C];125.0952:[C]1[C]C1(C([C])=[C])[C]([C])[O];131.0851:[C]([C])=[C]C1=[C]C([C])([C])[C][C]1;133.1007:[C]([C])=[C]C1=[C]C([C])([C])[C][C]1;135.08:[C]=[C]C1=[C]C([C])([C])[C][C]1[O];137.0939:[C]1=[C]C([C])([C])[C]C1([C][C])[O];147.1185:C([C])(=[C][C]=[C][C]([C])[C])[C]([C])[C];160.1199:C([C])(=[C][C]=[C]C([C])([C])[C])[C]([C])[C];161.0953:[C]1[C]C12C([C])=[C]C(=[C])[C]([C]2[C])[O];171.1167:[C]1[C][C]1C([C])=[C]C2=[C]C([C])([C])[C][C]2;173.1335:[C]1[C][C]1C([C])=[C]C2=[C]C([C])([C])[C][C]2;174.1391:[C]1[C][C]1C([C])=[C]C2=[C]C([C])([C])[C][C]2;175.1121:[C]1[C][C]1[C]=[C]C2=[C]C([C])([C])[C][C]2[O];175.1487:[C]1[C][C]1C([C])=[C]C2=[C]C([C])([C])[C][C]2;177.1282:[C]1[C][C]1[C]([C])C2([C]C([C])([C])[C]=[C]2)[O];193.1595:C([C])(=[C][C]=[C][C]([C])[C])C([C])([C])[C]([C])[O];199.1477:[C]1[C]C12C([C])=[C]C3=[C]C([C])([C])[C][C]3[C]2[C];200.1528:[C]1[C]C12C([C])=[C]C3=[C]C([C])([C])[C][C]3[C]2[C];201.1633:[C]1[C]C12C([C])=[C]C3=[C]C([C])([C])[C][C]3[C]2[C];217.1594:[C]1[C]C12C([C])=[C]C3=[C]C([C])([C])[C]C3([C]2[C])[O] 234.161979944 CNP0269591 C15H22O2 43.0179:[C2H4O-H]+;59.0481:[C3H4O+2H]+H+;79.055:[C6H8-H]+;81.0702:[C6H8]+H+;91.0546:[C7H8-H]+;92.0576:[C7H8]+;93.0707:[C7H8]+H+;95.0492:[C6H7O]+;95.0865:[C7H8+2H]+H+;103.0562:[C8H9-2H]+;105.0697:[C8H10-H]+;106.0406:[C7H8O-2H]+;107.0859:[C8H10]+H+;111.0827:[C7H10O]+H+;121.1013:[C9H13]+;123.1178:[C9H13+H]+H+;125.0952:[C8H12O]+H+;131.0851:[C10H12-H]+;133.1007:[C10H12]+H+;135.08:[C9H11O]+;137.0939:[C9H12O]+H+;147.1185:[C11H15]+;160.1199:[C12H17-H]+;161.0953:[C11H12O]+H+;171.1167:[C13H16-H]+;173.1335:[C13H16]+H+;174.1391:[C13H16+H]+H+;175.1121:[C12H15O]+;175.1487:[C13H16+2H]+H+;177.1282:[C12H16O]+H+;193.1595:[C13H19O+H]+H+;199.1477:[C15H18]+H+;200.1528:[C15H18+H]+H+;201.1633:[C15H18+2H]+H+;217.1594:[C15H20O]+H+ UHFFFAOYSA QBVVHCHYSZWSDG 432.8172190249834 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;103.0562_34.6;105.0697_93.2;106.0406_27.3;107.0859_233.1;111.0827_32.6;121.1013_46.0;123.1178_86.6;125.0952_73.3;131.0851_93.2;133.1007_126.5;135.08_34.6;137.0939_28.6;147.1185_44.0;160.1199_159.8;161.0953_32.6;171.1167_42.0;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 35 63 722 722_CNP0269591 0.7983736362609504 0.5863317570667728 InChI=1S/C15H22O2/c1-10(9-16)14(17)13-8-7-12-6-4-5-11(2)15(12,13)3/h6,11,13,16H,1,4-5,7-9H2,2-3H3 960.0;448.0;1408.0;1044.0;1244.0;1144.0;1044.0;1044.0;1144.0;1308.0;1244.0;1256.0;796.0;1256.0;1244.0;796.0;696.0;796.0;1044.0;696.0;1144.0;1291.0;1191.0;796.0;1044.0;348.0;1639.0;1303.0;1203.0;1103.0;360.0 2 43.0179:[C][C][O];59.0481:[C](=[C])[C][O];79.055:[C]1[C][C][C]([C])[C]1;81.0702:[C][C][C]=[C][C][C];91.0546:[C]1[C][C]=[C][C]([C])[C]1;92.0576:[C]1[C][C]=[C][C]([C])[C]1;93.0707:[C]1[C][C]=[C][C]([C])[C]1;95.0492:[C]([C])[C]C([C]=[C])=O;95.0865:[C]1[C][C]=[C][C]([C])[C]1;97.1022:[C]([C][C])[C]([C])[C][C];105.0697:[C]([C])=C1[C][C][C][C]1[C];106.0406:[C]([C])[C]C(C(=[C])[C])=O;107.0859:[C]1[C][C]=[C][C]([C])[C]1[C];111.0827:[C]([C])[C]C(C(=[C])[C])=O;119.0852:[C]1[C][C]=C([C][C])[C]([C])[C]1;121.1013:[C]1[C][C]=C([C])[C]([C])[C]1[C];123.1178:[C]1[C][C]=C([C])[C]([C])[C]1[C];133.1007:[C]1[C][C]=C2[C][C][C]C2([C])[C]1;135.08:[C]([C])=C1[C][C][C]([C]=O)[C]1[C];136.1213:[C]1[C][C]=C([C][C])[C]([C])[C]1[C];137.0939:[C]([C])=C1[C][C][C]([C]=O)[C]1[C];159.1169:[C]1[C][C]=C2[C][C][C]([C])C2([C])[C]1[C];160.1199:[C]1[C][C]=C2[C][C][C]([C])C2([C])[C]1[C];161.0953:[C]1[C][C]=C2[C][C][C]([C]=O)C2([C])[C]1;175.1121:[C][C][C]=C1[C][C][C](C([C]=[C])=O)[C]1[C];177.1282:[C]1[C][C]=C2[C][C][C]([C]=O)C2([C])[C]1[C];193.1595:[C]1[C]C(=[C])C([C])([C][C])[C]1[C]C(=[C])[C][O];199.1477:[C]1[C][C]=C2[C][C][C]([C]C(=[C])[C])C2([C])[C]1[C];200.1528:[C]1[C][C]=C2[C][C][C]([C]C(=[C])[C])C2([C])[C]1[C];201.1633:[C]1[C][C]=C2[C][C][C]([C]C(=[C])[C])C2([C])[C]1[C];217.1594:[C]1[C][C]=C2[C][C][C](C(C(=[C])[C])=O)C2([C])[C]1[C] 234.161979944 CNP0246564 C15H22O2 43.0179:[C2H3O]+;59.0481:[C3H5O+H]+H+;79.055:[C6H8-H]+;81.0702:[C6H9]+;91.0546:[C7H9-2H]+;92.0576:[C7H9-H]+;93.0707:[C7H9]+;95.0492:[C6H7O]+;95.0865:[C7H9+H]+H+;97.1022:[C7H12]+H+;105.0697:[C8H11-2H]+;106.0406:[C7H8O-2H]+;107.0859:[C8H12-H]+;111.0827:[C7H8O+2H]+H+;119.0852:[C9H13-2H]+;121.1013:[C9H14-H]+;123.1178:[C9H14]+H+;133.1007:[C10H14-H]+;135.08:[C9H11O]+;136.1213:[C10H16]+;137.0939:[C9H11O+H]+H+;159.1169:[C12H17-2H]+;160.1199:[C12H17-H]+;161.0953:[C11H14O-H]+;175.1121:[C12H15O]+;177.1282:[C12H17O]+;193.1595:[C13H18O+2H]+H+;199.1477:[C15H21-2H]+;200.1528:[C15H21-H]+;201.1633:[C15H21]+;217.1594:[C15H20O]+H+ UHFFFAOYSA NEUJHRQRRDXWQD 429.8134317259834 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0697_93.2;106.0406_27.3;107.0859_233.1;111.0827_32.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;159.1169_999.0;160.1199_159.8;161.0953_32.6;175.1121_36.0;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 31 63 722 722_CNP0246564 0.796832299288484 0.5835441867024195 InChI=1S/C15H22O2/c1-8-11(16)7-15(17)9(2)10-5-6-14(3,4)13(10)12(8)15/h9-10,13,17H,5-7H2,1-4H3 696.0;1492.0;1244.0;1044.0;1492.0;1256.0;796.0;696.0;1244.0;1492.0;1492.0;796.0;1639.0;1492.0;1392.0;1392.0;1520.0;1320.0;1520.0;1420.0;1056.0;1156.0;1056.0;1056.0;1056.0;1044.0;696.0;1203.0;1103.0;1103.0;360.0 2 43.0179:[C]([C])=O;59.0481:[C]([C])[C][O];79.055:[C]1[C][C][C][C]1[C];81.0702:[C]1[C][C][C][C]1[C];93.0707:[C]([C])=[C][C][C]([C])[C];95.0492:C=1([C])C([C][C][C]1)=O;95.0865:[C]1[C][C][C]C1([C])[C];97.1022:[C]1[C][C][C]C1([C])[C];107.0859:[C]1[C][C]([C])[C]C1([C])[C];111.0827:[C][C][C][C]([C])[C]([C])[O];121.1013:[C]([C])C([C])([C])[C][C]=[C][C];123.1178:[C]1[C][C]([C][C])[C]C1([C])[C];125.0952:C=1([C])[C][C]C([C][C])([C]1)[O];135.08:C([C])([C]=O)=[C][C]C([C])([C])[C];136.1213:[C]([C])=[C][C]([C][C])C([C])([C])[C];137.0939:C([C])([C]=O)=[C][C]C([C])([C])[C];145.1008:[C]1[C][C]2[C]([C])[C][C][C]2C1([C])[C];147.1185:[C]1[C][C]2[C]([C])[C][C][C]2C1([C])[C];159.1169:[C]1[C][C]2[C]([C])[C]([C])[C][C]2C1([C])[C];160.1199:[C]1[C][C]2[C]([C])[C]([C])[C][C]2C1([C])[C];161.0953:C=1([C])C([C][C]2[C]([C])[C]([C])[C]C12)=O;173.1335:[C]1[C][C]2[C]([C])[C]C(=[C][C])[C]2C1([C])[C];174.1391:[C]1[C][C]2[C]([C])[C]C(=[C][C])[C]2C1([C])[C];175.1121:[C][C][C]1[C]([C])[C]2[C]C(C([C])=C2[C]1)=O;175.1487:[C]1[C][C]2[C]([C])[C]C(=[C][C])[C]2C1([C])[C];177.1282:[C]1[C][C]2[C]([C])[C](C(=[C])[C]2C1([C])[C])[O];193.1595:[C]1[C][C]2[C]([C])[C](C(=[C][C])[C]2C1([C])[C])[O];199.1477:[C]1[C][C]2[C]([C])[C]3[C][C]C([C])=C3[C]2C1([C])[C];200.1528:[C]1[C][C]2[C]([C])[C]3[C][C]C([C])=C3[C]2C1([C])[C];201.1633:[C]1[C][C]2[C]([C])[C]3[C][C]C([C])=C3[C]2C1([C])[C];217.1594:[C]1[C][C]2[C]([C])[C]3[C]C(C([C])=C3[C]2C1([C])[C])=O 234.161979944 CNP0168387 C15H22O2 43.0179:[C2H2O]+H+;59.0481:[C3H5O+H]+H+;79.055:[C6H9-2H]+;81.0702:[C6H9]+;93.0707:[C7H10-H]+;95.0492:[C6H4O+2H]+H+;95.0865:[C7H12-H]+;97.1022:[C7H12]+H+;107.0859:[C8H13-2H]+;111.0827:[C7H12O-H]+;121.1013:[C9H14-H]+;123.1178:[C9H16-H]+;125.0952:[C8H10O+2H]+H+;135.08:[C9H12O-H]+;136.1213:[C10H15]+H+;137.0939:[C9H12O]+H+;145.1008:[C11H15-2H]+;147.1185:[C11H15]+;159.1169:[C12H17-2H]+;160.1199:[C12H17-H]+;161.0953:[C11H12O]+H+;173.1335:[C13H18-H]+;174.1391:[C13H18]+;175.1121:[C12H14O]+H+;175.1487:[C13H18]+H+;177.1282:[C12H17O]+;193.1595:[C13H20O]+H+;199.1477:[C15H20-H]+;200.1528:[C15H20]+;201.1633:[C15H20]+H+;217.1594:[C15H20O]+H+ UHFFFAOYSA WQXRIIGKUINWOC 427.7699893061592 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;107.0859_233.1;111.0827_32.6;121.1013_46.0;123.1178_86.6;125.0952_73.3;135.08_34.6;136.1213_32.0;137.0939_28.6;145.1008_36.6;147.1185_44.0;159.1169_999.0;160.1199_159.8;161.0953_32.6;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 31 63 722 722_CNP0168387 0.795386602719949 0.5821107490884995 InChI=1S/C15H22O2/c1-8-12-11(16)7-15(12,4)10-6-14(2,3)5-9(10)13(8)17/h9-11,16H,5-7H2,1-4H3 796.0;1244.0;1044.0;1156.0;1056.0;1056.0;1044.0;796.0;696.0;1592.0;1539.0;696.0;1392.0;696.0;1903.0;1392.0;1492.0;1308.0;1520.0;1420.0;1056.0;1539.0;1439.0;1044.0;1439.0;1144.0;1044.0;1303.0;1203.0;1103.0;360.0 2 43.0179:[C]([C])[O];79.055:[C]1[C][C]([C])[C][C]1;81.0702:[C]1[C][C]([C])[C][C]1;91.0546:[C]([C])=C1[C][C][C]1[C];92.0576:[C]([C])=C1[C][C][C]1[C];93.0707:[C]([C])=C1[C][C][C]1[C];95.0492:[C]1([C][C]([C])C1=[C])[O];95.0865:[C]1[C]C([C])([C])[C][C]1;97.1022:[C]1[C]C([C])([C])[C][C]1;106.0406:C([C])(=[C][C]([C])[C])[C]=O;107.0859:[C]1([C]C([C])([C])[C][C]1)[C];111.0827:[C]([C])=C1[C]([C][C]1[C])[O];123.1178:[C]([C]C([C])([C])[C])([C])[C][C];125.0952:[C]1([C]C([C])([C])[C][C]1)[C]=O;133.1007:[C]([C])[C][C]1[C]C([C])([C])[C][C]1;135.08:C1([C])=[C]C([C])([C])[C][C]C1=O;136.1213:[C]([C]C([C])([C])[C])([C])[C]([C])[C];137.0939:[C]1([C]C([C])([C])[C][C]1)C([C])=O;159.1169:[C]1[C]C([C])([C])[C][C]1C2([C])[C][C][C]2;160.1199:[C]1[C]C([C])([C])[C][C]1C2([C])[C][C][C]2;161.0953:C1([C])=C2[C][C]C2([C])[C]([C])[C]C1=O;173.1335:C1([C])=[C][C]([C])[C]2[C]C([C])([C])[C][C]2[C]1;174.1391:C1([C])=[C][C]([C])[C]2[C]C([C])([C])[C][C]2[C]1;175.1121:[C]12[C]C([C])([C])[C][C]1[C]([C])[C]=[C]C2=O;175.1487:C1([C])=[C][C]([C])[C]2[C]C([C])([C])[C][C]2[C]1;177.1282:[C]12[C]C([C])([C])[C][C]1[C]([C])[C]=[C]C2=O;193.1595:[C]([C])=C1[C]([C]C1([C])[C][C]C([C])([C])[C])[O];199.1477:C1([C])=C2[C][C]C2([C])[C]3[C]C([C])([C])[C][C]3[C]1;200.1528:C1([C])=C2[C][C]C2([C])[C]3[C]C([C])([C])[C][C]3[C]1;201.1633:C1([C])=C2[C][C]C2([C])[C]3[C]C([C])([C])[C][C]3[C]1;217.1594:C1([C])=C2[C][C]C2([C])[C]3[C]C([C])([C])[C][C]3C1=O 234.161979944 CNP0072979 C15H22O2 43.0179:[C2H4O-H]+;79.055:[C6H9-2H]+;81.0702:[C6H9]+;91.0546:[C7H8-H]+;92.0576:[C7H8]+;93.0707:[C7H8]+H+;95.0492:[C6H7O]+;95.0865:[C7H12-H]+;97.1022:[C7H12]+H+;106.0406:[C7H8O-2H]+;107.0859:[C8H12-H]+;111.0827:[C7H10O]+H+;123.1178:[C9H15]+;125.0952:[C8H12O]+H+;133.1007:[C10H15-2H]+;135.08:[C9H10O]+H+;136.1213:[C10H17-H]+;137.0939:[C9H12O]+H+;159.1169:[C12H17-2H]+;160.1199:[C12H17-H]+;161.0953:[C11H12O]+H+;173.1335:[C13H18-H]+;174.1391:[C13H18]+;175.1121:[C12H15O]+;175.1487:[C13H18]+H+;177.1282:[C12H15O+H]+H+;193.1595:[C13H21O]+;199.1477:[C15H21-2H]+;200.1528:[C15H21-H]+;201.1633:[C15H21]+;217.1594:[C15H20O]+H+ UHFFFAOYSA FLTXABKFGFSQRI 426.7192006825201 43.0179_37.3;79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;106.0406_27.3;107.0859_233.1;111.0827_32.6;123.1178_86.6;125.0952_73.3;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;159.1169_999.0;160.1199_159.8;161.0953_32.6;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 31 63 722 722_CNP0072979 0.7942962186350093 0.5810125623001944 InChI=1S/C15H22O2/c1-10(2)12-5-6-14(4)9-13(16)7-11(3)15(14,17)8-12/h7,12,17H,1,5-6,8-9H2,2-4H3 696.0;1856.0;1244.0;796.0;1408.0;796.0;696.0;1044.0;1856.0;1044.0;1044.0;1156.0;1056.0;1156.0;1044.0;1156.0;1520.0;1420.0;1156.0;1156.0;1056.0;708.0;1056.0;808.0;696.0;1203.0;1103.0;1103.0;360.0 2 43.0179:[C]([C])=O;59.0481:[C]([C])[C][O];79.055:[C][C][C]([C])[C]=[C];81.0702:C(=[C])([C])[C]([C])[C];95.0492:C([C])([C][C]([C])[C])=O;95.0865:[C][C][C]([C])C(=[C])[C];97.1022:[C][C][C]([C])C(=[C])[C];111.0827:[C]1[C][C][C][C]([C]1[C])[O];121.1013:[C]([C][C]([C])C(=[C])[C])[C][C];123.1178:[C]([C][C]C(=[C])[C])[C]([C])[C];125.0952:[C]1[C][C][C][C](C1([C])[C])[O];133.1007:[C]1[C][C]([C][C][C]1[C])C(=[C])[C];135.08:C1([C])=[C]C([C]C([C])([C])[C]1)=O;136.1213:[C]1[C][C]([C][C][C]1[C])C(=[C])[C];137.0939:[C]1[C][C]([C][C]([C]1[C])[O])[C]=[C];147.1185:[C]1[C][C]([C][C]C1([C])[C])C(=[C])[C];159.1169:[C]1[C][C]([C][C]([C][C])[C]1[C])C(=[C])[C];160.1199:[C]1[C][C]([C][C]([C][C])[C]1[C])C(=[C])[C];161.0953:[C]([C])C1([C])[C]C([C]=C([C])[C]1[C])=O;173.1335:[C]1[C][C]([C][C](C([C])=[C])[C]1[C])C(=[C])[C];174.1391:[C]1[C][C]([C][C](C([C])=[C])[C]1[C])C(=[C])[C];175.1121:[C]1[C][C][C][C]2C([C])=[C]C([C]C12[C])=O;175.1487:[C]1[C][C]([C][C](C([C])=[C])[C]1[C])C(=[C])[C];177.1282:[C]1[C][C][C][C]2C([C])=[C]C([C]C12[C])=O;193.1595:[C]1[C][C]([C]C(C([C])=[C])([C]1[C])[O])C(=[C])[C];199.1477:[C]1[C][C]([C][C]2C([C])=[C][C][C]C12[C])C(=[C])[C];200.1528:[C]1[C][C]([C][C]2C([C])=[C][C][C]C12[C])C(=[C])[C];201.1633:[C]1[C][C]([C][C]2C([C])=[C][C][C]C12[C])C(=[C])[C];217.1594:[C]1[C][C]([C][C]2C([C])=[C]C([C]C12[C])=O)C(=[C])[C] 234.161979944 CNP0191787 C15H22O2 43.0179:[C2H2O]+H+;59.0481:[C3H4O+2H]+H+;79.055:[C6H9-2H]+;81.0702:[C6H10-H]+;95.0492:[C6H8O-H]+;95.0865:[C7H12-H]+;97.1022:[C7H12]+H+;111.0827:[C7H11O]+;121.1013:[C9H15-2H]+;123.1178:[C9H15]+;125.0952:[C8H13O]+;133.1007:[C10H14-H]+;135.08:[C9H10O]+H+;136.1213:[C10H14+H]+H+;137.0939:[C9H13O]+;147.1185:[C11H16-H]+;159.1169:[C12H17-2H]+;160.1199:[C12H17-H]+;161.0953:[C11H14O-H]+;173.1335:[C13H18-H]+;174.1391:[C13H18]+;175.1121:[C12H15O]+;175.1487:[C13H18]+H+;177.1282:[C12H15O+H]+H+;193.1595:[C13H20O]+H+;199.1477:[C15H20-H]+;200.1528:[C15H20]+;201.1633:[C15H20]+H+;217.1594:[C15H20O]+H+ UHFFFAOYSA WDFLKCAWQQMJCA 425.9141693560252 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;95.0492_49.3;95.0865_86.6;97.1022_46.6;111.0827_32.6;121.1013_46.0;123.1178_86.6;125.0952_73.3;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;147.1185_44.0;159.1169_999.0;160.1199_159.8;161.0953_32.6;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 29 63 722 722_CNP0191787 0.7937034562432975 0.5768921386822632 InChI=1S/C15H22O2/c1-12(2)6-4-7-13(3)10-14(16)11-15-8-5-9-17-15/h5-6,8-10,14,16H,4,7,11H2,1-3H3 796.0;1060.0;1160.0;960.0;1160.0;808.0;960.0;1060.0;1072.0;972.0;796.0;796.0;348.0;960.0;808.0;808.0;808.0;796.0;908.0;1915.0;1815.0;708.0;1815.0;1715.0;972.0;1715.0;1172.0;1355.0;2046.0;1946.0;1846.0;360.0 2 43.0179:[C]([C])[O];59.0481:[C]([C])([C])[O];79.055:[C][C][C]C([C])=[C];81.0702:[C][C][C]C([C])=[C];93.0707:[C]([C][C][C][C])=[C][C];95.0492:[c]1[c][c]oc1[C][C];95.0865:[C]([C][C][C][C])=[C][C];97.1022:[C]([C][C][C][C])=[C][C];105.0445:[c]1[c][c]oc1[C][C][C];106.0406:[c]1[c][c]oc1[C][C][C];107.0859:[C]([C][C]C([C])=[C])=[C][C];111.0827:[C]([C])C([C])=[C][C]([C])[O];123.1178:[C]([C][C]C([C])=[C])=C([C])[C];125.0952:[C][C][C]C([C])=[C][C]([C])[O];133.1007:[C]([C][C]C([C])=[C][C])=C([C])[C];135.08:[c]1[c][c]oc1[C][C][C]=[C][C];136.1213:[C]([C][C]C([C])=[C][C])=C([C])[C];137.0939:[C]([C][C]C([C])=[C][C][O])=[C][C];147.1185:[C]([C][C]C([C])=[C][C][C])=C([C])[C];159.1169:[C]([C][C]C([C])=[C][C][C][c])=C([C])[C];160.1199:[C]([C][C]C([C])=[C][C][C][c])=C([C])[C];161.0953:[C]([C])C([C])=[C][C][C]c1[c][c][c]o1;173.1335:[C]([C][C]C([C])=[C][C][C][c][c])=C([C])[C];174.1391:[C]([C][C]C([C])=[C][C][C][c][c])=C([C])[C];175.1121:[C][C][C]C([C])=[C][C][C]c1[c][c][c]o1;175.1487:[C]([C][C]C([C])=[C][C][C][c][c])=C([C])[C];177.1282:[C][C][C]C([C])=[C][C][C]c1[c][c][c]o1;193.1595:[C]([C][C]C([C])=[C][C]([C][c][c])[O])=C([C])[C];199.1477:[C]([C][C]C([C])=[C][C][C][c][c][c][c])=C([C])[C];200.1528:[C]([C][C]C([C])=[C][C][C][c][c][c][c])=C([C])[C];201.1633:[C]([C][C]C([C])=[C][C][C][c][c][c][c])=C([C])[C];217.1594:[C]([C][C]C([C])=[C][C][C]c1[c][c][c]o1)=C([C])[C] 234.161979944 CNP0017514 C15H22O2 43.0179:[C2H4O-H]+;59.0481:[C3H5O+H]+H+;79.055:[C6H9-2H]+;81.0702:[C6H9]+;93.0707:[C7H11-2H]+;95.0492:[C6H5O+H]+H+;95.0865:[C7H11]+;97.1022:[C7H11+H]+H+;105.0445:[C7H6O-H]+;106.0406:[C7H6O]+;107.0859:[C8H12-H]+;111.0827:[C7H12O-H]+;123.1178:[C9H15]+;125.0952:[C8H13O]+;133.1007:[C10H14-H]+;135.08:[C9H9O+H]+H+;136.1213:[C10H14+H]+H+;137.0939:[C9H14O-H]+;147.1185:[C11H17-2H]+;159.1169:[C12H17-2H]+;160.1199:[C12H17-H]+;161.0953:[C11H13O]+;173.1335:[C13H18-H]+;174.1391:[C13H18]+;175.1121:[C12H14O]+H+;175.1487:[C13H18]+H+;177.1282:[C12H14O+2H]+H+;193.1595:[C13H20O]+H+;199.1477:[C15H21-2H]+;200.1528:[C15H21-H]+;201.1633:[C15H21]+;217.1594:[C15H20O]+H+ UHFFFAOYSA IZWCKOPZRHOIBL 422.8936721817845 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0445_28.6;106.0406_27.3;107.0859_233.1;111.0827_32.6;123.1178_86.6;125.0952_73.3;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;147.1185_44.0;159.1169_999.0;160.1199_159.8;161.0953_32.6;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 32 63 722 722_CNP0017514 0.8000201408121987 0.573681916736433 InChI=1S/C15H22O2/c1-14(2)6-10-11(7-14)13(17)15(3)5-4-9(8-16)12(10)15/h10-11,16H,4-8H2,1-3H3 960.0;1060.0;1044.0;1044.0;1156.0;1056.0;1056.0;1044.0;796.0;696.0;1244.0;1144.0;1539.0;696.0;696.0;1144.0;1392.0;1903.0;1703.0;1903.0;1803.0;1044.0;1244.0;1144.0;1044.0;1044.0;960.0;1060.0;1303.0;1203.0;1103.0;360.0 2 43.0179:[C][C][O];59.0481:[C]([C])[C][O];79.055:[C]1[C][C]=[C][C]1[C];81.0702:[C]1[C][C]([C])[C][C]1;91.0546:[C]1[C]C([C])=[C][C]1[C];92.0576:[C]1[C]C([C])=[C][C]1[C];93.0707:[C]1[C]C([C])=[C][C]1[C];95.0492:[C]1[C]C([C][O])=[C][C]1;95.0865:[C]1[C]C([C])([C])[C][C]1;97.1022:[C]1[C]C([C])([C])[C][C]1;105.0445:[C]1[C][C]=[C]C1([C])[C]=O;106.0406:[C]1[C][C]=[C]C1([C])[C]=O;107.0859:[C]1[C]C([C])([C])[C][C]1[C];111.0827:[C]1[C]C([C][O])=[C][C]1[C];125.0952:[C]1[C]C([C])([C])[C][C]1[C]=O;135.08:[C]1[C][C]=C2[C][C]C(C12[C])=O;137.0939:C([C])([C][O])=C([C][C])[C]([C])[C];145.1008:[C]12[C]C([C])([C])[C][C]1[C][C]([C])[C]2;147.1185:[C]12[C]C([C])([C])[C][C]1[C][C]([C])[C]2;159.1169:[C]12[C]C([C])([C])[C][C]1[C]C([C])([C])[C]2;160.1199:[C]12[C]C([C])([C])[C][C]1[C]C([C])([C])[C]2;161.0953:[C]1[C][C]=C2[C]([C])[C]([C])C(C12[C])=O;173.1335:[C]1[C][C]=C([C]2[C]C([C])([C])[C][C]2)[C]1[C];174.1391:[C]1[C][C]=C([C]2[C]C([C])([C])[C][C]2)[C]1[C];175.1121:[C]12[C]C([C])([C])[C][C]1C([C]([C])C2=[C])=O;175.1487:[C]1[C][C]=C([C]2[C]C([C])([C])[C][C]2)[C]1[C];177.1282:[C]12[C]C([C])([C])[C][C]1C(C([C])([C])[C]2)=O;193.1595:[C]([C])C1([C])[C][C]2[C]C([C])([C])[C][C]2C1=O;199.1477:[C]1[C]C([C])=C2[C]3[C]C([C])([C])[C][C]3[C]C12[C];200.1528:[C]1[C]C([C])=C2[C]3[C]C([C])([C])[C][C]3[C]C12[C];201.1633:[C]1[C]C([C])=C2[C]3[C]C([C])([C])[C][C]3[C]C12[C];217.1594:[C]1[C]C([C])=C2[C]3[C]C([C])([C])[C][C]3C(C12[C])=O 234.161979944 CNP0072091 C15H22O2 43.0179:[C2H3O]+;59.0481:[C3H5O+H]+H+;79.055:[C6H7]+;81.0702:[C6H9]+;91.0546:[C7H8-H]+;92.0576:[C7H8]+;93.0707:[C7H8]+H+;95.0492:[C6H7O]+;95.0865:[C7H12-H]+;97.1022:[C7H12]+H+;105.0445:[C7H7O-2H]+;106.0406:[C7H7O-H]+;107.0859:[C8H12-H]+;111.0827:[C7H10O]+H+;125.0952:[C8H12O]+H+;135.08:[C9H9O+H]+H+;137.0939:[C9H13O]+;145.1008:[C11H15-2H]+;147.1185:[C11H15]+;159.1169:[C12H17-2H]+;160.1199:[C12H17-H]+;161.0953:[C11H13O]+;173.1335:[C13H19-2H]+;174.1391:[C13H19-H]+;175.1121:[C12H14O]+H+;175.1487:[C13H19]+;177.1282:[C12H17O]+;193.1595:[C13H19O+H]+H+;199.1477:[C15H21-2H]+;200.1528:[C15H21-H]+;201.1633:[C15H21]+;217.1594:[C15H20O]+H+ UHFFFAOYSA HGQHREUJQQAMKD 420.5404029029005 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0445_28.6;106.0406_27.3;107.0859_233.1;111.0827_32.6;125.0952_73.3;135.08_34.6;137.0939_28.6;145.1008_36.6;147.1185_44.0;159.1169_999.0;160.1199_159.8;161.0953_32.6;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 32 63 722 722_CNP0072091 0.7901358296091231 0.573353607546405 InChI=1S/C15H22O2/c1-9(2)11-5-6-15(4)12(7-11)10(3)13(16)8-14(15)17/h11-12,14,17H,1,3,5-8H2,2,4H3 696.0;1492.0;1244.0;796.0;1592.0;1244.0;1392.0;796.0;696.0;1592.0;1592.0;1392.0;1392.0;1244.0;1044.0;1044.0;1044.0;1592.0;1056.0;696.0;1244.0;1244.0;1044.0;1256.0;1156.0;1156.0;1056.0;708.0;1056.0;808.0;696.0;1203.0;1103.0;1103.0;360.0 2 43.0179:[C]([C])=O;59.0481:[C]([C])[C][O];79.055:[C][C][C]([C])[C]=[C];81.0702:C(=[C])([C])[C]([C])[C];92.0576:[C](=[C])[C]([C])[C]([C])[C];93.0707:[C]1[C][C][C][C][C]1[C];95.0492:C(=[C])([C][C])C([C])=O;95.0865:[C][C][C]([C])C(=[C])[C];97.1022:[C][C][C]([C])C(=[C])[C];105.0697:C(=[C])([C])[C][C][C][C]=[C];106.0406:C(=[C])([C][C]([C])[C])[C]=O;107.0859:C(=[C])([C])[C][C][C][C]=[C];111.0827:[C](=[C])[C]C([C])([C])[C][O];119.0852:[C]1[C][C]([C][C][C]1[C])[C]=[C];121.1013:[C]1[C][C]([C][C][C]1[C])[C]=[C];123.1178:[C]([C][C]([C])C(=[C])[C])[C][C];125.0952:[C]1[C][C][C][C]C1([C])[C][O];133.1007:[C][C][C]([C][C][C]=[C])C(=[C])[C];135.08:C1(=[C])[C]C([C])([C])[C][C]C1=O;136.1213:[C]1[C][C]([C][C][C]1[C])C(=[C])[C];137.0939:[C]1[C][C][C][C]C1([C])[C]([C])[O];145.1008:[C]1[C][C]([C][C]([C]=[C])[C]1[C])[C]=[C];147.1185:[C]1[C][C]([C][C]([C]=[C])[C]1[C])[C]=[C];160.1199:[C]1[C][C]([C][C]C1([C])[C][C])C(=[C])[C];161.0953:[C]([C])C1([C])[C]([C])C(=[C])C([C][C]1)=O;173.1335:[C]1[C][C]([C][C]([C]=[C])C1([C])[C])C(=[C])[C];174.1391:[C]1[C][C]([C][C]([C]=[C])C1([C])[C])C(=[C])[C];175.1121:[C]1[C][C][C][C]2C(=[C])C([C][C]C12[C])=O;175.1487:[C]1[C][C]([C][C]([C]=[C])C1([C])[C])C(=[C])[C];177.1282:[C]1[C][C][C][C]2C(=[C])C([C][C]C12[C])=O;193.1595:[C]1[C][C]([C][C]([C]=[C])C1([C])[C][O])C(=[C])[C];199.1477:[C]1[C][C]([C][C]2C(=[C])[C][C][C]C12[C])C(=[C])[C];200.1528:[C]1[C][C]([C][C]2C(=[C])[C][C][C]C12[C])C(=[C])[C];201.1633:[C]1[C][C]([C][C]2C(=[C])[C][C][C]C12[C])C(=[C])[C];217.1594:[C]1[C][C]([C][C]2C(=[C])C([C][C]C12[C])=O)C(=[C])[C] 234.161979944 CNP0144457 C15H22O2 43.0179:[C2H2O]+H+;59.0481:[C3H5O+H]+H+;79.055:[C6H9-2H]+;81.0702:[C6H10-H]+;92.0576:[C7H10-2H]+;93.0707:[C7H11-2H]+;95.0492:[C6H7O]+;95.0865:[C7H12-H]+;97.1022:[C7H12]+H+;105.0697:[C8H11-2H]+;106.0406:[C7H8O-2H]+;107.0859:[C8H11]+;111.0827:[C7H10O]+H+;119.0852:[C9H13-2H]+;121.1013:[C9H13]+;123.1178:[C9H15]+;125.0952:[C8H13O]+;133.1007:[C10H15-2H]+;135.08:[C9H10O]+H+;136.1213:[C10H16]+;137.0939:[C9H15O-2H]+;145.1008:[C11H15-2H]+;147.1185:[C11H15]+;160.1199:[C12H18-2H]+;161.0953:[C11H14O-H]+;173.1335:[C13H18-H]+;174.1391:[C13H18]+;175.1121:[C12H15O]+;175.1487:[C13H18]+H+;177.1282:[C12H15O+H]+H+;193.1595:[C13H20O]+H+;199.1477:[C15H20-H]+;200.1528:[C15H20]+;201.1633:[C15H20]+H+;217.1594:[C15H20O]+H+ UHFFFAOYSA TVWICRWVMLENMA 420.29973420649713 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0697_93.2;106.0406_27.3;107.0859_233.1;111.0827_32.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;145.1008_36.6;147.1185_44.0;160.1199_159.8;161.0953_32.6;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 35 63 722 722_CNP0144457 0.7897896594508605 0.5659139397628038 InChI=1S/C15H22O2/c1-9-4-5-10-8-17-14(16)13(10)12-7-15(2,3)6-11(9)12/h7,9-11,13H,4-6,8H2,1-3H3 1404.0;1504.0;1044.0;1144.0;1592.0;796.0;1516.0;696.0;1392.0;1244.0;1044.0;1504.0;1244.0;796.0;696.0;1416.0;1244.0;1404.0;696.0;1504.0;1492.0;1244.0;1144.0;1516.0;1256.0;1156.0;1504.0;796.0;1404.0;1156.0;1663.0;1563.0;820.0 2 43.0179:[C][C][O];59.0481:[C]([C])[C][O];79.055:[C]1[C][C]([C])[C]=[C]1;81.0702:[C]1[C][C]([C])[C]=[C]1;92.0576:[C]([C])([C])[C]([C])[C]=[C];93.0707:[C]1[C]C([C])([C])[C]=[C]1;95.0492:[C]([C])[C]([C])[C][C]=O;95.0865:[C]1[C]C([C])([C])[C]=[C]1;97.1022:[C]([C])[C][C][C]([C])[C];105.0697:[C]1([C]C([C])([C])[C]=[C]1)[C];107.0859:[C]1([C]C([C])([C])[C]=[C]1)[C];111.0827:[C]([C][C]([C])[C])[C][C][O];119.0852:[C]([C])[C]1[C]C([C])([C])[C]=[C]1;121.1013:[C]([C])[C]1[C]C([C])([C])[C]=[C]1;123.1178:[C]([C])[C]1[C]C([C])([C])[C]=[C]1;125.0952:[C]([C][C][C])[C]([C])[C][C]=O;133.1007:[C][C][C][C]1[C]C([C])([C])[C]=[C]1;135.08:[C]1[C]C([C])([C])[C]=C1[C][C]=O;136.1213:[C]([C])([C])[C]1[C]C([C])([C])[C]=[C]1;137.0939:[C]1[C]C([C])([C])[C]=C1[C][C]=O;147.1185:[C]([C])[C]1[C]C([C])([C])[C]=C1[C][C];159.1169:[C]1[C][C][C]2[C]C([C])([C])[C]=C2[C][C]1;160.1199:[C]1[C][C][C]2[C]C([C])([C])[C]=C2[C][C]1;161.0953:[C]([C])[C](C1=[C]C([C])([C])[C][C]1)[C]=O;173.1335:[C]1[C][C][C]2[C]C([C])([C])[C]=C2[C][C]1[C];174.1391:[C]1[C][C][C]2[C]C([C])([C])[C]=C2[C][C]1[C];175.1121:[C]([C])[C]1[C]C([C])([C])[C]=C1[C]([C])[C]=O;175.1487:[C]1[C][C]([C])[C]2[C]C([C])([C])[C]=C2[C][C]1;177.1282:[C]([C])([C])[C]1[C]C([C])([C])[C]=C1[C][C]=O;193.1595:[C]1[C][C][C]2[C]C([C])([C])[C]=C2[C][C]1[C][O];200.1528:[C]1[C][C]([C])[C]2[C]C([C])([C])[C]=C2[C]([C]1[C])[C];201.1633:[C]1[C][C]([C])[C]2[C]C([C])([C])[C]=C2[C]([C]1[C])[C];217.1594:[C]1[C][C]([C])[C]2[C]C([C])([C])[C]=C2[C]([C]1[C])[C]=O 234.161979944 CNP0320795 C15H22O2 43.0179:[C2H3O]+;59.0481:[C3H5O+H]+H+;79.055:[C6H7]+;81.0702:[C6H7+H]+H+;92.0576:[C7H10-2H]+;93.0707:[C7H10-H]+;95.0492:[C6H8O-H]+;95.0865:[C7H10]+H+;97.1022:[C7H13]+;105.0697:[C8H11-2H]+;107.0859:[C8H11]+;111.0827:[C7H12O-H]+;119.0852:[C9H13-2H]+;121.1013:[C9H14-H]+;123.1178:[C9H14]+H+;125.0952:[C8H12O]+H+;133.1007:[C10H15-2H]+;135.08:[C9H11O]+;136.1213:[C10H16]+;137.0939:[C9H11O+H]+H+;147.1185:[C11H16-H]+;159.1169:[C12H17-2H]+;160.1199:[C12H17-H]+;161.0953:[C11H14O-H]+;173.1335:[C13H19-2H]+;174.1391:[C13H19-H]+;175.1121:[C12H16O-H]+;175.1487:[C13H20-H]+;177.1282:[C12H17O]+;193.1595:[C13H19O+H]+H+;200.1528:[C15H22-2H]+;201.1633:[C15H22-H]+;217.1594:[C15H22O-H]+ UHFFFAOYSA FCPQZTGWUINDJM 414.8460484689758 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0697_93.2;107.0859_233.1;111.0827_32.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;147.1185_44.0;159.1169_999.0;160.1199_159.8;161.0953_32.6;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;200.1528_32.0;201.1633_30.0;217.1594_50.0 33 63 722 722_CNP0320795 0.7870251706900043 0.5658894251610452 InChI=1S/C15H22O2/c1-8(2)10-5-6-15(4)9(3)12-13(10)11(15)7-17-14(12)16/h8,10-13H,3,5-7H2,1-2,4H3 1404.0;1492.0;1392.0;1492.0;1404.0;1392.0;1392.0;1492.0;1404.0;1504.0;1404.0;1392.0;1404.0;1244.0;1044.0;1416.0;1244.0;1404.0;1256.0;1056.0;1244.0;1144.0;1056.0;1256.0;1156.0;1068.0;796.0;1168.0;1156.0;1663.0;1563.0;820.0 2 43.0179:[C][C][O];79.055:[C](=[C])C([C])([C])[C];81.0702:[C](=[C])C([C])([C])[C];93.0707:[C]([C])C([C])([C]=[C])[C];95.0492:C(=[C])([C][C]=O)[C][C];95.0865:[C]([C])C([C])([C]=[C])[C];97.1022:[C]([C])([C])[C]([C])[C][C];107.0859:[C]([C])([C])[C][C][C][C]=[C];111.0827:[C](=[C])C([C])([C])[C][C][O];119.0852:C1(=[C])[C][C][C]([C])C1([C])[C];121.1013:C1(=[C])[C][C][C]([C])C1([C])[C];123.1178:[C]([C])([C])[C]([C])[C][C][C]=[C];125.0952:[C]([C])([C])[C]([C])[C][C][C]=O;131.0851:[C]1[C][C][C]2[C]C1([C])C(=[C])[C]2;133.1007:[C]1[C][C][C]2[C]C1([C])C(=[C])[C]2;135.08:C1(=[C])[C]([C][C]([C])[C]1[C])[C]=O;136.1213:[C]1[C][C][C]2[C]C1([C])C(=[C])[C]2;137.0939:C1(=[C])[C][C][C]([C][O])C1([C])[C];145.1008:[C]1[C][C][C]2[C]([C])C1([C])C(=[C])[C]2;147.1185:[C]1[C][C][C]2[C]([C])C1([C])C(=[C])[C]2;159.1169:[C]1[C][C]([C][C])[C]2[C]C1([C])C(=[C])[C]2;160.1199:[C]1[C][C]([C][C])[C]2[C]C1([C])C(=[C])[C]2;161.0953:[C]1[C][C][C]2[C]C1([C])C(=[C])[C]2[C]=O;173.1335:[C]1[C][C]([C][C])[C]2[C]([C])C1([C])C(=[C])[C]2;174.1391:[C]1[C][C]([C][C])[C]2[C]([C])C1([C])C(=[C])[C]2;175.1121:[C]1[C][C][C]2[C]([C])C1([C])C(=[C])[C]2[C]=O;175.1487:[C]1[C][C]([C]([C])[C])[C]2[C]C1([C])C(=[C])[C]2;177.1282:[C]1[C][C][C]2[C]([C])C1([C])C(=[C])[C]2[C]=O;193.1595:[C]1[C][C]([C][C])[C]2[C]([C][O])C1([C])C(=[C])[C]2;200.1528:[C]1[C][C]([C]([C])[C])[C]2[C]([C])C1([C])C(=[C])[C]2[C];201.1633:[C]1[C][C]([C]([C])[C])[C]2[C]([C])C1([C])C(=[C])[C]2[C];217.1594:[C]1[C][C]([C]([C])[C])[C]2[C]([C])C1([C])C(=[C])[C]2[C]=O 234.161979944 CNP0109190 C15H22O2 43.0179:[C2H3O]+;79.055:[C6H8-H]+;81.0702:[C6H8]+H+;93.0707:[C7H10-H]+;95.0492:[C6H6O]+H+;95.0865:[C7H10]+H+;97.1022:[C7H12]+H+;107.0859:[C8H12-H]+;111.0827:[C7H10O]+H+;119.0852:[C9H12-H]+;121.1013:[C9H12]+H+;123.1178:[C9H14]+H+;125.0952:[C8H12O]+H+;131.0851:[C10H13-2H]+;133.1007:[C10H13]+;135.08:[C9H10O]+H+;136.1213:[C10H13+2H]+H+;137.0939:[C9H12O]+H+;145.1008:[C11H15-2H]+;147.1185:[C11H15]+;159.1169:[C12H17-2H]+;160.1199:[C12H17-H]+;161.0953:[C11H13O]+;173.1335:[C13H19-2H]+;174.1391:[C13H19-H]+;175.1121:[C12H15O]+;175.1487:[C13H20-H]+;177.1282:[C12H15O+H]+H+;193.1595:[C13H19O+H]+H+;200.1528:[C15H22-2H]+;201.1633:[C15H22-H]+;217.1594:[C15H22O-H]+ UHFFFAOYSA YRJUYCPYOZTNDX 414.82807791735166 43.0179_37.3;79.055_58.6;81.0702_35.3;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;107.0859_233.1;111.0827_32.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;131.0851_93.2;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;145.1008_36.6;147.1185_44.0;159.1169_999.0;160.1199_159.8;161.0953_32.6;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;200.1528_32.0;201.1633_30.0;217.1594_50.0 32 63 722 722_CNP0109190 0.7874722636254307 0.5575207607761611 InChI=1S/C15H22O2/c1-9-4-5-11-13-10(9)6-12(17)15(13,8-16)7-14(11,2)3/h5,8-10,12-13,17H,4,6-7H2,1-3H3 796.0;1492.0;1492.0;1392.0;1492.0;1392.0;1392.0;1492.0;1392.0;1392.0;1492.0;1392.0;1392.0;1392.0;1392.0;1392.0;1244.0;1144.0;1056.0;1244.0;1144.0;1044.0;1044.0;1044.0;896.0;1203.0;1103.0;1103.0;360.0 2 43.0179:[C]([C])[O];59.0481:[C][C][C][O];79.055:C(=[C])([C])[C]([C])[C];81.0702:[C](=[C])C([C])([C])[C];92.0576:[C]([C])([C])[C][C][C]=[C];93.0707:[C]([C])([C])[C][C][C]=[C];95.0865:C(=[C])([C])C([C])([C])[C];97.1022:[C]([C])=[C]C([C])([C])[C];107.0859:[C]([C])([C])[C]([C])[C][C]=[C];111.0827:[C]([C])([C])[C][C]([C]=O)[C];121.1013:[C]([C][C]([C])[C])=[C][C]([C])[C];123.1178:[C]([C][C][C])=[C]C([C])([C])[C];125.0952:[C]([C][C]([C])[C][C][C][O])=[C];135.08:C1(=[C])[C][C]([C]C1([C])[C])[C]=O;136.1213:[C]([C])([C])[C][C]C(=[C])[C]([C])[C];137.0939:[C]([C])([C])[C]([C][C][O])[C][C]=[C];159.1169:[C]=1[C][C]([C])[C][C]2C1C([C])([C])[C][C]2;160.1199:[C]=1[C][C]([C])[C][C]2C1C([C])([C])[C][C]2;161.0953:[C]=1[C][C]([C])[C]2[C][C][C]([C]=O)[C]2[C]1;173.1335:[C]=1[C][C]([C])[C]([C])[C]2C1C([C])([C])[C][C]2;174.1391:[C]=1[C][C]([C])[C]([C])[C]2C1C([C])([C])[C][C]2;175.1121:[C]=1[C][C][C][C]2C1C([C])([C])[C][C]2[C]=O;175.1487:[C]=1[C][C]([C])[C]([C])[C]2C1C([C])([C])[C][C]2;177.1282:[C]([C])=C1[C]2[C][C][C]([C]2[C]C1([C])[C])[O];193.1595:[C]=1[C][C][C]2[C][C]([C]3[C]C([C])([C])C1[C]23)[O];199.1477:[C]=1[C][C]([C])[C]2[C][C]C3([C]C([C])([C])C1[C]23)[C];200.1528:[C]=1[C][C]([C])[C]2[C][C]C3([C]C([C])([C])C1[C]23)[C];201.1633:[C]=1[C][C]([C])[C]2[C][C]C3([C]C([C])([C])C1[C]23)[C];217.1594:[C]=1[C][C]([C])[C]2[C][C]C3([C]C([C])([C])C1[C]23)[C]=O 234.161979944 CNP0357353 C15H22O2 43.0179:[C2H4O-H]+;59.0481:[C3H5O+H]+H+;79.055:[C6H8-H]+;81.0702:[C6H9]+;92.0576:[C7H9-H]+;93.0707:[C7H9]+;95.0865:[C7H10]+H+;97.1022:[C7H11+H]+H+;107.0859:[C8H11]+;111.0827:[C7H10O]+H+;121.1013:[C9H14-H]+;123.1178:[C9H15]+;125.0952:[C8H12O]+H+;135.08:[C9H11O]+;136.1213:[C10H15]+H+;137.0939:[C9H13O]+;159.1169:[C12H17-2H]+;160.1199:[C12H17-H]+;161.0953:[C11H12O]+H+;173.1335:[C13H19-2H]+;174.1391:[C13H19-H]+;175.1121:[C12H15O]+;175.1487:[C13H19]+;177.1282:[C12H17O]+;193.1595:[C13H18O+2H]+H+;199.1477:[C15H20-H]+;200.1528:[C15H20]+;201.1633:[C15H20]+H+;217.1594:[C15H20O]+H+ UHFFFAOYSA PDQCQIKOOSJLFX 408.69338656748425 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;92.0576_36.0;93.0707_48.0;95.0865_86.6;97.1022_46.6;107.0859_233.1;111.0827_32.6;121.1013_46.0;123.1178_86.6;125.0952_73.3;135.08_34.6;136.1213_32.0;137.0939_28.6;159.1169_999.0;160.1199_159.8;161.0953_32.6;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 29 63 722 722_CNP0357353 0.7825472777209227 0.5571375671151914 InChI=1S/C15H22O2/c1-14(2)5-4-6-15(3)11-9(8-16)7-10(17)12(15)13(11)14/h7,11-13,16H,4-6,8H2,1-3H3 960.0;1492.0;1392.0;1492.0;1392.0;1856.0;1756.0;1492.0;1392.0;1492.0;1392.0;1244.0;1244.0;1044.0;1392.0;1508.0;1408.0;1044.0;1244.0;1144.0;1044.0;1044.0;796.0;960.0;1303.0;1203.0;1103.0;360.0 2 43.0179:[C][C][O];81.0702:[C]([C])C([C])([C])[C];95.0492:[C]1([C]=O)[C][C][C]1[C];95.0865:[C]([C])C([C])([C])[C][C];97.1022:[C]([C])C([C])([C])[C][C];105.0445:C([C])([C]1[C][C][C]1[C])=O;106.0406:C([C])([C]1[C][C][C]1[C])=O;107.0859:[C][C][C]C1([C])[C][C][C]1;111.0827:[C]([C]=O)[C]C([C])([C])[C];123.1178:[C]([C][C][C]([C])[C])[C]([C])[C];125.0952:[C]([C])[C]([C])[C]C(=[C])[C][O];133.1007:[C]1[C][C]C2([C])[C][C]([C]2)[C]1[C];135.08:[C]1=[C]C([C]2[C][C]1C2([C])[C])=O;136.1213:[C]1[C][C]C2([C])[C][C]([C]2)[C]1[C];137.0939:[C][C][C]C1([C])[C][C][C]1[C]=O;159.1169:[C]1[C][C]C2([C])[C]([C])[C]([C]2)C1([C])[C];160.1199:[C]1[C][C]C2([C])[C]([C])[C]([C]2)C1([C])[C];161.0953:[C][C][C]C1([C])[C]2[C]=[C]C([C]1[C]2)=O;173.1335:[C]1[C][C]C2([C])[C]([C]=[C])[C]([C]2)C1([C])[C];174.1391:[C]1[C][C]C2([C])[C]([C]=[C])[C]([C]2)C1([C])[C];175.1121:[C]1=[C]C([C]2[C]([C]1[C]2[C])C([C])([C])[C])=O;175.1487:[C]1[C][C]C2([C])[C]([C]=[C])[C]([C]2)C1([C])[C];177.1282:[C]1[C][C]C2([C])[C][C]([C]2[C]=O)C1([C])[C];193.1595:[C]1[C][C]C2([C])[C]([C][C][O])[C]([C]2)C1([C])[C];199.1477:[C]1[C][C]C2([C])[C]3C(=[C][C][C]2[C]3C1([C])[C])[C];200.1528:[C]1[C][C]C2([C])[C]3C(=[C][C][C]2[C]3C1([C])[C])[C];201.1633:[C]1[C][C]C2([C])[C]3C(=[C][C][C]2[C]3C1([C])[C])[C];217.1594:[C]1[C][C]C2([C])[C]3C(=[C]C([C]2[C]3C1([C])[C])=O)[C] 234.161979944 CNP0215298 C15H22O2 43.0179:[C2H3O]+;81.0702:[C6H10-H]+;95.0492:[C6H6O]+H+;95.0865:[C7H12-H]+;97.1022:[C7H12]+H+;105.0445:[C7H7O-2H]+;106.0406:[C7H7O-H]+;107.0859:[C8H12-H]+;111.0827:[C7H10O]+H+;123.1178:[C9H16-H]+;125.0952:[C8H12O]+H+;133.1007:[C10H15-2H]+;135.08:[C9H8O+2H]+H+;136.1213:[C10H15]+H+;137.0939:[C9H12O]+H+;159.1169:[C12H17-2H]+;160.1199:[C12H17-H]+;161.0953:[C11H13O]+;173.1335:[C13H19-2H]+;174.1391:[C13H19-H]+;175.1121:[C12H14O]+H+;175.1487:[C13H19]+;177.1282:[C12H18O-H]+;193.1595:[C13H21O]+;199.1477:[C15H21-2H]+;200.1528:[C15H21-H]+;201.1633:[C15H21]+;217.1594:[C15H20O]+H+ UHFFFAOYSA BFNGTZNOKUNUCP 408.41248453471536 43.0179_37.3;81.0702_35.3;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0445_28.6;106.0406_27.3;107.0859_233.1;111.0827_32.6;123.1178_86.6;125.0952_73.3;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;159.1169_999.0;160.1199_159.8;161.0953_32.6;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 28 63 722 722_CNP0215298 0.7823019387629357 0.553602474680437 InChI=1S/C15H22O2/c1-8-3-4-12-10(5-8)9-6-11(9)13-7-17-14(16)15(12,13)2/h8-13H,3-7H2,1-2H3 1404.0;1244.0;1044.0;1592.0;1492.0;1504.0;796.0;696.0;1492.0;1392.0;1404.0;1244.0;1044.0;1144.0;1404.0;1492.0;1404.0;696.0;1404.0;1492.0;1244.0;1144.0;1504.0;1256.0;1156.0;1504.0;796.0;1404.0;1156.0;1663.0;1563.0;820.0 2 43.0179:[C][C][O];79.055:[C]1[C][C][C][C][C]1;81.0702:[C]1[C][C][C][C][C]1;92.0576:[C]1([C][C]1)[C]([C])[C][C];93.0707:[C]1([C][C]1)[C]([C])[C][C];95.0492:[C]([C])[C][C]([C])[C]=O;95.0865:[C]1[C][C]([C])[C][C][C]1;97.1022:[C]1[C][C]([C])[C][C][C]1;105.0697:[C]12[C][C]1[C][C]([C])[C][C]2;107.0859:[C]12[C][C]1[C][C]([C])[C][C]2;111.0827:[C]1([C][C]1[C][C][O])[C][C];119.0852:[C]1[C][C][C][C]([C]2[C][C]2)[C]1;121.1013:[C]1[C][C][C][C]([C]2[C][C]2)[C]1;123.1178:[C]1[C][C][C][C]([C]2[C][C]2)[C]1;125.0952:[C]([C][C][C])[C][C]([C])[C]=O;133.1007:[C]12[C][C]1[C][C]([C])[C]([C])[C]2[C];135.08:[C]12[C][C]1[C]C([C])([C][C]2)[C]=O;136.1213:[C]1[C][C]([C])[C][C]([C]2[C][C]2)[C]1;137.0939:[C]12[C][C]1[C]([C][O])[C]([C])[C][C]2;147.1185:[C]([C])[C]1[C]([C])[C]2[C][C]2[C][C]1[C];159.1169:[C]1[C][C][C][C]2[C]3[C][C]3[C][C]([C])[C]12;160.1199:[C]1[C][C][C][C]2[C]3[C][C]3[C][C]([C])[C]12;161.0953:[C]12[C][C]1[C]C([C])([C]([C])[C]2[C])[C]=O;173.1335:[C]1[C][C][C][C]2[C]3[C][C]3[C]([C])[C]([C])[C]12;174.1391:[C]1[C][C][C][C]2[C]3[C][C]3[C]([C])[C]([C])[C]12;175.1121:[C]([C])[C]1[C]([C])[C]2[C][C]2[C]C1([C])[C]=O;175.1487:[C]1[C][C]([C])[C][C]2[C]3[C][C]3[C][C]([C])[C]12;177.1282:[C]([C])[C]1[C]([C])[C]2[C][C]2[C]C1([C])[C]=O;193.1595:[C]1[C][C][C][C]2[C]3[C][C]3[C]([C][O])[C]([C])[C]12;200.1528:[C]1[C][C]([C])[C][C]2[C]3[C][C]3[C]([C])C([C])([C]12)[C];201.1633:[C]1[C][C]([C])[C][C]2[C]3[C][C]3[C]([C])C([C])([C]12)[C];217.1594:[C]1[C][C]([C])[C][C]2[C]3[C][C]3[C]([C])C([C])([C]12)[C]=O 234.161979944 CNP0332694 C15H22O2 43.0179:[C2H3O]+;79.055:[C6H9-2H]+;81.0702:[C6H9]+;92.0576:[C7H10-2H]+;93.0707:[C7H10-H]+;95.0492:[C6H8O-H]+;95.0865:[C7H12-H]+;97.1022:[C7H12]+H+;105.0697:[C8H10-H]+;107.0859:[C8H10]+H+;111.0827:[C7H10O]+H+;119.0852:[C9H13-2H]+;121.1013:[C9H13]+;123.1178:[C9H13+H]+H+;125.0952:[C8H12O]+H+;133.1007:[C10H14-H]+;135.08:[C9H10O]+H+;136.1213:[C10H16]+;137.0939:[C9H12O]+H+;147.1185:[C11H16-H]+;159.1169:[C12H17-2H]+;160.1199:[C12H17-H]+;161.0953:[C11H14O-H]+;173.1335:[C13H19-2H]+;174.1391:[C13H19-H]+;175.1121:[C12H16O-H]+;175.1487:[C13H20-H]+;177.1282:[C12H16O]+H+;193.1595:[C13H19O+H]+H+;200.1528:[C15H22-2H]+;201.1633:[C15H22-H]+;217.1594:[C15H22O-H]+ UHFFFAOYSA ZBOYMXKAMDFKCP 405.8210673164982 43.0179_37.3;79.055_58.6;81.0702_35.3;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0697_93.2;107.0859_233.1;111.0827_32.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;147.1185_44.0;159.1169_999.0;160.1199_159.8;161.0953_32.6;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;200.1528_32.0;201.1633_30.0;217.1594_50.0 32 63 722 722_CNP0332694 0.7803178424013937 0.5522852923398299 InChI=1S/C15H22O2/c1-10-5-4-6-12-7-15(9-14(10,12)3)11(2)8-17-13(15)16/h10,12H,2,4-9H2,1,3H3 1320.0;1492.0;1392.0;1592.0;1244.0;1416.0;1044.0;1144.0;1604.0;1244.0;1604.0;1504.0;1244.0;796.0;1604.0;1244.0;1504.0;1044.0;1404.0;1492.0;1244.0;1144.0;1256.0;1256.0;1156.0;1504.0;796.0;808.0;1156.0;1663.0;1563.0;820.0 2 43.0179:[C][C][O];79.055:[C]1[C][C][C][C]1[C];81.0702:[C]1[C][C][C][C]1[C];92.0576:[C]1([C])[C][C][C][C]1[C];93.0707:[C]1[C][C][C][C]([C])[C]1;95.0492:C(=[C])([C])[C]([C])[C]=O;95.0865:[C]1[C][C][C][C]([C])[C]1;97.1022:[C]1[C][C][C][C]([C])[C]1;106.0406:[C]1[C][C]([C][C]1[C])[C]=O;107.0859:[C]1[C][C][C]C([C])([C])[C]1;111.0827:[C]1[C][C]([C][C]1[C])[C]=O;119.0852:C(=[C])([C])[C]1[C][C][C]([C])[C]1;121.1013:[C]1[C][C][C]([C])C([C])([C])[C]1;123.1178:[C]1[C][C][C]C([C])([C])[C]1[C];125.0952:[C]1([C])[C][C]([C][C]1[C])[C]=O;133.1007:[C]1[C][C][C]2[C][C][C]C2([C])[C]1;135.08:[C]([C])[C]1[C][C]([C][C]1[C])[C]=O;136.1213:[C]1[C][C][C]2[C][C][C]C2([C])[C]1;137.0939:[C]([C])[C]1[C][C]([C][C]1[C])[C]=O;147.1185:[C]([C])C1([C])[C][C]([C][C]1[C])[C]=[C];159.1169:[C]1[C][C][C]2[C][C]([C]C2([C])[C]1)[C]=[C];160.1199:[C]1[C][C][C]2[C][C]([C]C2([C])[C]1)[C]=[C];161.0953:[C]1[C][C][C]2[C][C]([C]C2([C])[C]1)[C]=O;173.1335:[C]1[C][C][C]2[C][C]([C]C2([C])[C]1)C(=[C])[C];174.1391:[C]1[C][C][C]2[C][C]([C]C2([C])[C]1)C(=[C])[C];175.1121:[C]([C])C1([C])[C]C([C][C]1[C])([C]=[C])[C]=O;175.1487:[C]1[C][C][C]2[C][C]([C]C2([C])[C]1[C])[C]=[C];177.1282:[C]1[C][C][C]2[C][C]([C]C2([C])[C]1[C])[C]=O;193.1595:[C]1[C][C][C]2[C][C]([C]C2([C])[C]1)C(=[C])[C][O];200.1528:[C]1[C][C][C]2[C]C([C]C2([C])[C]1[C])(C(=[C])[C])[C];201.1633:[C]1[C][C][C]2[C]C([C]C2([C])[C]1[C])(C(=[C])[C])[C];217.1594:[C]1[C][C][C]2[C]C([C]C2([C])[C]1[C])(C(=[C])[C])[C]=O 234.161979944 CNP0285762 C15H22O2 43.0179:[C2H2O]+H+;79.055:[C6H8-H]+;81.0702:[C6H8]+H+;92.0576:[C7H10-2H]+;93.0707:[C7H11-2H]+;95.0492:[C6H6O]+H+;95.0865:[C7H11]+;97.1022:[C7H11+H]+H+;106.0406:[C7H8O-2H]+;107.0859:[C8H13-2H]+;111.0827:[C7H8O+2H]+H+;119.0852:[C9H12-H]+;121.1013:[C9H15-2H]+;123.1178:[C9H16-H]+;125.0952:[C8H10O+2H]+H+;133.1007:[C10H15-2H]+;135.08:[C9H12O-H]+;136.1213:[C10H15]+H+;137.0939:[C9H12O]+H+;147.1185:[C11H16-H]+;159.1169:[C12H17-2H]+;160.1199:[C12H17-H]+;161.0953:[C11H15O-2H]+;173.1335:[C13H19-2H]+;174.1391:[C13H19-H]+;175.1121:[C12H16O-H]+;175.1487:[C13H20-H]+;177.1282:[C12H18O-H]+;193.1595:[C13H19O+H]+H+;200.1528:[C15H22-2H]+;201.1633:[C15H22-H]+;217.1594:[C15H22O-H]+ UHFFFAOYSA OVXAYHNZXBOVPV 404.8555002033379 43.0179_37.3;79.055_58.6;81.0702_35.3;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;106.0406_27.3;107.0859_233.1;111.0827_32.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;147.1185_44.0;159.1169_999.0;160.1199_159.8;161.0953_32.6;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;200.1528_32.0;201.1633_30.0;217.1594_50.0 32 63 722 722_CNP0285762 0.7805200486757632 0.551521924407346 InChI=1S/C15H22O2/c1-9-4-5-10-13(8-17-14(10)16)12-7-15(2,3)6-11(9)12/h9,11-12H,4-8H2,1-3H3 1439.0;1244.0;1044.0;1604.0;1504.0;1416.0;796.0;696.0;1492.0;1244.0;1404.0;1492.0;1244.0;796.0;1616.0;1492.0;1404.0;1144.0;1404.0;1492.0;1244.0;1144.0;1504.0;1256.0;1156.0;1504.0;796.0;1404.0;1156.0;1663.0;1563.0;820.0 2 43.0179:O([C])[C];79.055:[C]1[C][C]([C])[C][C]1;81.0702:[C]1[C][C]([C])[C][C]1;92.0576:[C]([C][C][C])[C]=[C][C];93.0707:[C]([C][C][C])[C]=[C][C];95.0492:[C]([C])C(=[C][C])[C]=O;95.0865:[C]1[C]C([C])([C])[C][C]1;97.1022:[C]1[C]C([C])([C])[C][C]1;105.0697:[C]1[C][C]([C])[C][C][C]=[C]1;107.0859:[C]1([C]C([C])([C])[C][C]1)[C];111.0827:[C]([C][C][C])[C]=[C][C][O];119.0852:[C]1[C]C([C])([C])[C][C]1[C]=[C];121.1013:[C]([C])[C]1[C]C([C])([C])[C][C]1;123.1178:[C]([C])[C]1[C]C([C])([C])[C][C]1;125.0952:[C]([C][C][C])C(=[C][C])[C]=O;133.1007:[C]([C])=[C][C]1[C]C([C])([C])[C][C]1;135.08:[C]1[C][C]([C])[C][C][C]=C1[C]=O;136.1213:[C][C][C][C]1[C]C([C])([C])[C][C]1;137.0939:[C]1[C][C]([C])[C][C]C([C][O])=[C]1;147.1185:[C]([C])[C]1[C]C([C])([C])[C][C]1[C]=[C];159.1169:[C]1[C][C][C]2[C]C([C])([C])[C][C]2[C]=[C]1;160.1199:[C]1[C][C][C]2[C]C([C])([C])[C][C]2[C]=[C]1;161.0953:C([C])(=[C][C]1[C]C([C])([C])[C][C]1)[C]=O;173.1335:[C]1[C][C][C]2[C]C([C])([C])[C][C]2C([C])=[C]1;174.1391:[C]1[C][C][C]2[C]C([C])([C])[C][C]2C([C])=[C]1;175.1121:[C]([C])[C]1[C]C([C])([C])[C][C]1[C]=[C][C]=O;175.1487:[C]1[C][C]([C])[C]2[C]C([C])([C])[C][C]2[C]=[C]1;177.1282:[C]([C])[C]1[C]C([C])([C])[C][C]1[C]=[C][C]=O;193.1595:[C]1[C][C][C]2[C]C([C])([C])[C][C]2C([C][O])=[C]1;200.1528:[C]1[C][C]([C])[C]2[C]C([C])([C])[C][C]2C([C])=C1[C];201.1633:[C]1[C][C]([C])[C]2[C]C([C])([C])[C][C]2C([C])=C1[C];217.1594:[C]1[C][C]([C])[C]2[C]C([C])([C])[C][C]2C([C])=C1[C]=O 234.161979944 CNP0215077 C15H22O2 43.0179:[C2H2O]+H+;79.055:[C6H9-2H]+;81.0702:[C6H9]+;92.0576:[C7H10-2H]+;93.0707:[C7H10-H]+;95.0492:[C6H6O]+H+;95.0865:[C7H12-H]+;97.1022:[C7H12]+H+;105.0697:[C8H10-H]+;107.0859:[C8H13-2H]+;111.0827:[C7H10O]+H+;119.0852:[C9H12-H]+;121.1013:[C9H15-2H]+;123.1178:[C9H16-H]+;125.0952:[C8H10O+2H]+H+;133.1007:[C10H14-H]+;135.08:[C9H10O]+H+;136.1213:[C10H17-H]+;137.0939:[C9H12O]+H+;147.1185:[C11H16-H]+;159.1169:[C12H17-2H]+;160.1199:[C12H17-H]+;161.0953:[C11H14O-H]+;173.1335:[C13H19-2H]+;174.1391:[C13H19-H]+;175.1121:[C12H16O-H]+;175.1487:[C13H20-H]+;177.1282:[C12H16O]+H+;193.1595:[C13H19O+H]+H+;200.1528:[C15H22-2H]+;201.1633:[C15H22-H]+;217.1594:[C15H22O-H]+ UHFFFAOYSA PNSDVYLOAYHPKJ 404.295909516366 43.0179_37.3;79.055_58.6;81.0702_35.3;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0697_93.2;107.0859_233.1;111.0827_32.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;147.1185_44.0;159.1169_999.0;160.1199_159.8;161.0953_32.6;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;200.1528_32.0;201.1633_30.0;217.1594_50.0 32 63 722 722_CNP0215077 0.780284835611681 0.5488943205253366 InChI=1S/C15H22O2/c1-10(2)9-14(16)15(17)12(4)13-7-5-11(3)6-8-13/h5-9,12,14-17H,1-4H3 960.0;696.0;896.0;1324.0;348.0;348.0;448.0;908.0;1672.0;796.0;696.0;896.0;1672.0;348.0;448.0;708.0;908.0;808.0;708.0;908.0;696.0;896.0;708.0;972.0;1172.0;1784.0;720.0;820.0;920.0;360.0 2 43.0179:[C]([C])[O];59.0481:[C]([C])[C][O];79.055:[c]1[c][c][c][c][c]1;81.0702:[c][c]c([C])[c][c];91.0546:[c]1[c]c([C])[c][c][c]1;92.0576:[c]1[c]c([C])[c][c][c]1;93.0707:[c]1[c]c([C])[c][c][c]1;95.0492:C([C])([C])=[C][C][C][O];95.0865:[c]([c][c][C])[c][C][C];103.0562:[c]1[c][c][c][c]c1[C][C];105.0697:[c]1[c][c][c][c]c1[C][C];107.0859:[c]1[c][c][c][c]c1[C][C];111.0827:[c]([c])c([c])[C]([C])[C][O];119.0852:[c]1[c]c([C])[c][c]c1[C][C];121.1013:[c]1[c]c([C])[c][c]c1[C][C];125.0952:C([C])([C])=[C][C][C]([C][C])[O];128.0619:[c]1[c]c([C])[c][c]c1[C]([C])[C];129.0699:[c]1[c]c([C])[c][c]c1[C]([C])[C];131.0851:[c]1[c]c([C])[c][c]c1[C]([C])[C];133.1007:[c]1[c]c([C])[c][c]c1[C]([C])[C];135.08:[c]1[c][c][c][c]c1[C]([C])[C][O];137.0939:[c]1[c][c][c][c]c1[C]([C])[C][O];161.0953:[c]1[c]c([C])[c][c]c1[C]([C])[C]([C])[O];175.1121:[c]1[c]c([C])[c][c]c1[C]([C])[C]([C][C])[O];177.1282:[c]1[c]c([C])[c][c]c1[C]([C])[C]([C][C])[O];193.1595:[c]([c][c][C])[c][C]([C])[C]([C][C]=C([C])[C])[O];199.1477:[c]1[c]c([C])[c][c]c1[C]([C])[C][C][C]=C([C])[C];200.1528:[c]1[c]c([C])[c][c]c1[C]([C])[C][C][C]=C([C])[C];201.1633:[c]1[c]c([C])[c][c]c1[C]([C])[C][C][C]=C([C])[C];217.1594:[c]1[c]c([C])[c][c]c1[C]([C])[C]([C][C]=C([C])[C])[O] 234.161979944 CNP0279263 C15H22O2 43.0179:[C2H3O]+;59.0481:[C3H6O]+H+;79.055:[C6H4+2H]+H+;81.0702:[C6H7+H]+H+;91.0546:[C7H7]+;92.0576:[C7H7]+H+;93.0707:[C7H7+H]+H+;95.0492:[C6H9O-2H]+;95.0865:[C7H9+H]+H+;103.0562:[C8H8-H]+;105.0697:[C8H8]+H+;107.0859:[C8H8+2H]+H+;111.0827:[C7H9O+H]+H+;119.0852:[C9H11]+;121.1013:[C9H11+H]+H+;125.0952:[C8H13O]+;128.0619:[C10H10-2H]+;129.0699:[C10H10-H]+;131.0851:[C10H10]+H+;133.1007:[C10H10+2H]+H+;135.08:[C9H10O]+H+;137.0939:[C9H10O+2H]+H+;161.0953:[C11H13O]+;175.1121:[C12H14O]+H+;177.1282:[C12H14O+2H]+H+;193.1595:[C13H18O+2H]+H+;199.1477:[C15H18]+H+;200.1528:[C15H18+H]+H+;201.1633:[C15H18+2H]+H+;217.1594:[C15H20O]+H+ UHFFFAOYSA CIGQSFSQDIHCFO 402.3697313277703 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;103.0562_34.6;105.0697_93.2;107.0859_233.1;111.0827_32.6;119.0852_193.1;121.1013_46.0;125.0952_73.3;128.0619_51.3;129.0699_133.2;131.0851_93.2;133.1007_126.5;135.08_34.6;137.0939_28.6;161.0953_32.6;175.1121_36.0;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 30 63 722 722_CNP0279263 0.7835345692492947 0.5461573495122728 InChI=1S/C15H22O2/c1-8-5-12(16)11-6-10-9(2)13(17)7-15(8,10)14(11,3)4/h8,11-12,16H,5-7H2,1-4H3 696.0;1144.0;1492.0;1392.0;1492.0;1392.0;1756.0;1492.0;1392.0;1392.0;1492.0;1392.0;1639.0;1520.0;1320.0;1520.0;1420.0;796.0;1156.0;1056.0;1044.0;1056.0;1044.0;696.0;1303.0;1203.0;1103.0;360.0 2 43.0179:[C]([C])=O;59.0481:[C][C][C][O];81.0702:[C]([C])[C][C]([C])[C];95.0492:C([C])(=[C][C])C([C])=O;95.0865:[C]([C])[C]([C])[C]([C])[C];97.1022:[C]([C])[C]([C])[C]([C])[C];106.0406:[C]([C])C([C][C][C][C])=O;107.0859:[C]([C])=[C][C][C][C]([C])[C];111.0827:[C]([C])=[C][C][C][C]([C])[O];125.0952:[C]([C])[C]([C][C]=O)[C]([C])[C];135.08:C([C])(=[C][C][C][C]([C])[C])[C]=O;137.0939:C([C])(=[C][C][C][C]([C])[C])[C]=O;144.0913:C1([C])=C2[C][C]C([C])([C])[C]2[C][C]1;145.1008:[C]1([C])[C][C][C]2[C][C][C]1C2([C])[C];147.1185:[C]1([C])[C][C][C]2[C][C][C]1C2([C])[C];159.1169:[C]1([C])[C][C][C]2[C][C]C1([C])C2([C])[C];160.1199:[C]1([C])[C][C][C]2[C][C]C1([C])C2([C])[C];161.0953:C1([C])=C2[C][C]C([C])([C])[C]2[C]C1=O;173.1335:[C]1([C])[C][C][C]2[C]C(=[C][C])[C]1C2([C])[C];174.1391:[C]1([C])[C][C][C]2[C]C(=[C][C])[C]1C2([C])[C];175.1121:C1([C])=C2[C][C]C([C])([C])C2([C]C1=O)[C];175.1487:[C]1([C])[C][C][C]2[C]C(=[C][C])[C]1C2([C])[C];177.1282:[C]1[C][C]([C]2[C]C(=[C][C])[C]1C2([C])[C])[O];193.1595:[C]1([C])[C][C]([C]2[C]C(=[C][C])[C]1C2([C])[C])[O];199.1477:[C]1([C])[C][C][C]2[C]C3=C([C])[C][C]C13C2([C])[C];200.1528:[C]1([C])[C][C][C]2[C]C3=C([C])[C][C]C13C2([C])[C];201.1633:[C]1([C])[C][C][C]2[C]C3=C([C])[C][C]C13C2([C])[C];217.1594:[C]1([C])[C][C][C]2[C]C3=C([C])C([C]C13C2([C])[C])=O 234.161979944 CNP0273549 C15H22O2 43.0179:[C2H2O]+H+;59.0481:[C3H5O+H]+H+;81.0702:[C6H10-H]+;95.0492:[C6H7O]+;95.0865:[C7H12-H]+;97.1022:[C7H12]+H+;106.0406:[C7H7O-H]+;107.0859:[C8H12-H]+;111.0827:[C7H10O]+H+;125.0952:[C8H12O]+H+;135.08:[C9H12O-H]+;137.0939:[C9H12O]+H+;144.0913:[C11H14-2H]+;145.1008:[C11H15-2H]+;147.1185:[C11H15]+;159.1169:[C12H17-2H]+;160.1199:[C12H17-H]+;161.0953:[C11H14O-H]+;173.1335:[C13H18-H]+;174.1391:[C13H18]+;175.1121:[C12H15O]+;175.1487:[C13H18]+H+;177.1282:[C12H17O]+;193.1595:[C13H20O]+H+;199.1477:[C15H21-2H]+;200.1528:[C15H21-H]+;201.1633:[C15H21]+;217.1594:[C15H20O]+H+ UHFFFAOYSA PIEDUYYYBWNKRX 400.3633810158844 43.0179_37.3;59.0481_32.0;81.0702_35.3;95.0492_49.3;95.0865_86.6;97.1022_46.6;106.0406_27.3;107.0859_233.1;111.0827_32.6;125.0952_73.3;135.08_34.6;137.0939_28.6;144.0913_39.3;145.1008_36.6;147.1185_44.0;159.1169_999.0;160.1199_159.8;161.0953_32.6;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 28 63 722 722_CNP0273549 0.7765408551425305 0.5431013042171555 InChI=1S/C15H22O2/c1-9-10(16)7-11-13(2,3)8-14(4)12(17)5-6-15(9,11)14/h5-6,9-11,16H,7-8H2,1-4H3 796.0;696.0;1392.0;1492.0;1392.0;1756.0;1392.0;1392.0;1392.0;1392.0;1392.0;1639.0;1539.0;1439.0;1639.0;1539.0;1256.0;796.0;1520.0;1420.0;796.0;1320.0;696.0;960.0;1303.0;1203.0;1103.0;360.0 2 43.0179:[C]([C])[O];59.0481:[C]([C])[C][O];95.0492:[C]=[C]C([C]([C])[C])=O;95.0865:C([C])([C])([C][C][C])[C];97.1022:C([C])([C])([C][C][C])[C];106.0406:C([C])(C([C])([C])[C][C])=O;111.0827:[C](=[C])[C][C]([C])[C]([C])[O];125.0952:C([C])([C])([C][C]([C])[C]=O)[C];135.08:[C]1=[C]C([C]([C])C1([C][C])[C])=O;136.1213:[C]([C])[C]1[C]C([C])([C])[C][C]1[C];137.0939:[C]=[C]C([C]([C])[C][C]([C])[C])=O;144.0913:[C]1=[C][C]C2([C])[C]C([C])([C])[C][C]12;145.1008:[C]1=[C][C]C2([C])[C]C([C])([C])[C][C]12;147.1185:[C]1=[C][C]C2([C])[C]C([C])([C])[C][C]12;158.107:[C]1=[C][C]C2([C])[C]C([C])([C])[C]([C])[C]12;159.1169:[C]1=[C][C]C2([C])[C]C([C])([C])[C]([C])[C]12;160.1199:[C]1([C])[C][C][C]2C([C])([C])[C][C]([C])[C]12;161.0953:[C]1=[C]C(C2([C])[C]C([C])([C])[C][C]12)=O;173.1335:[C]1([C])[C][C][C]2C([C])([C])[C][C]([C])C12[C];174.1391:[C]1([C])[C][C][C]2C([C])([C])[C][C]([C])C12[C];175.1121:[C]1=[C]C(C2([C])[C]C([C])([C])[C]([C])[C]12)=O;175.1487:[C]1([C])[C][C][C]2C([C])([C])[C][C]([C])C12[C];177.1282:[C]1=[C]C(C2([C])[C]C([C])([C])[C]([C])[C]12)=O;193.1595:[C]1([C])[C]([C][C]2C([C])([C])[C][C]([C])C12[C])[O];199.1477:[C]1=[C][C]C2([C])[C]C([C])([C])[C]3[C][C][C]([C])C132;200.1528:[C]1=[C][C]C2([C])[C]C([C])([C])[C]3[C][C][C]([C])C132;201.1633:[C]1=[C][C]C2([C])[C]C([C])([C])[C]3[C][C][C]([C])C132;217.1594:[C]1=[C]C(C2([C])[C]C([C])([C])[C]3[C][C][C]([C])C132)=O 234.161979944 CNP0278820 C15H22O2 43.0179:[C2H4O-H]+;59.0481:[C3H6O]+H+;95.0492:[C6H7O]+;95.0865:[C7H12-H]+;97.1022:[C7H12]+H+;106.0406:[C7H7O-H]+;111.0827:[C7H10O]+H+;125.0952:[C8H12O]+H+;135.08:[C9H10O]+H+;136.1213:[C10H16]+;137.0939:[C9H13O]+;144.0913:[C11H14-2H]+;145.1008:[C11H14-H]+;147.1185:[C11H14]+H+;158.107:[C12H16-2H]+;159.1169:[C12H16-H]+;160.1199:[C12H18-2H]+;161.0953:[C11H14O-H]+;173.1335:[C13H19-2H]+;174.1391:[C13H19-H]+;175.1121:[C12H16O-H]+;175.1487:[C13H19]+;177.1282:[C12H16O]+H+;193.1595:[C13H21O]+;199.1477:[C15H21-2H]+;200.1528:[C15H21-H]+;201.1633:[C15H21]+;217.1594:[C15H20O]+H+ UHFFFAOYSA LOVJMLMJWOZEKM 398.123131703148 43.0179_37.3;59.0481_32.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;106.0406_27.3;111.0827_32.6;125.0952_73.3;135.08_34.6;136.1213_32.0;137.0939_28.6;144.0913_39.3;145.1008_36.6;147.1185_44.0;158.107_39.3;159.1169_999.0;160.1199_159.8;161.0953_32.6;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 28 63 722 722_CNP0278820 0.7750449567142187 0.5426222676626992 InChI=1S/C15H22O2/c1-9-4-5-10-8-17-14(16)13(10)12-7-15(2,3)6-11(9)12/h9-11H,4-8H2,1-3H3 1404.0;1504.0;1408.0;1308.0;1492.0;1680.0;960.0;1060.0;1592.0;1392.0;1504.0;1504.0;1404.0;960.0;1504.0;1492.0;1404.0;1060.0;1404.0;1492.0;1244.0;1144.0;1516.0;1256.0;1156.0;1504.0;796.0;1404.0;1156.0;1663.0;1563.0;820.0 2 43.0179:[C][C][O];59.0481:[C]([C])[C][O];79.055:[C]1[C][C]([C])[C][C]1;81.0702:[C]1[C][C]([C])[C][C]1;93.0707:[C]([C]C([C])([C])[C])=[C];95.0492:[C]([C])[C]([C])[C][C]=O;95.0865:[C]1[C]C([C])([C])[C][C]1;97.1022:[C]1[C]C([C])([C])[C][C]1;105.0697:[C]1[C]C([C])([C])[C]C1=[C];107.0859:[C]1[C]C([C])([C])[C]C1=[C];111.0827:[C]([C][C]([C])[C])[C][C][O];119.0852:[C]1[C][C]([C])[C][C]=[C][C]1[C];121.1013:[C]1[C][C]([C])[C][C]=[C][C]1[C];123.1178:[C]([C])[C]1[C]C([C])([C])[C][C]1;125.0952:[C]([C][C]([C])[C][C])[C][C][O];133.1007:[C]1[C][C]([C])[C]([C])C([C])=[C][C]1;135.08:[C]1[C]C([C])([C])[C]C1=[C][C]=O;136.1213:[C]([C])([C])[C]1[C]C([C])([C])[C][C]1;137.0939:[C]1[C][C]([C])[C][C]=[C][C]1[C][O];147.1185:[C]([C])[C]1[C]C([C])([C])[C]C1=[C][C];159.1169:[C]1[C][C][C]2[C]C([C])([C])[C]C2=[C][C]1;160.1199:[C]1[C][C][C]2[C]C([C])([C])[C]C2=[C][C]1;161.0953:[C]([C])C(=C1[C]C([C])([C])[C][C]1)[C]=O;173.1335:[C]1[C][C][C]2[C]C([C])([C])[C]C2=[C][C]1[C];174.1391:[C]1[C][C][C]2[C]C([C])([C])[C]C2=[C][C]1[C];175.1121:[C]([C])[C]1[C]C([C])([C])[C]C1=C([C])[C]=O;175.1487:[C]1[C][C]([C])[C]2[C]C([C])([C])[C]C2=[C][C]1;177.1282:[C]([C])([C])[C]1[C]C([C])([C])[C]C1=[C][C]=O;193.1595:[C]1[C][C][C]2[C]C([C])([C])[C]C2=[C][C]1[C][O];200.1528:[C]1[C][C]([C])[C]2[C]C([C])([C])[C]C2=C([C]1[C])[C];201.1633:[C]1[C][C]([C])[C]2[C]C([C])([C])[C]C2=C([C]1[C])[C];217.1594:[C]1[C][C]([C])[C]2[C]C([C])([C])[C]C2=C([C]1[C])[C]=O 234.161979944 CNP0196973 C15H22O2 43.0179:[C2H3O]+;59.0481:[C3H5O+H]+H+;79.055:[C6H8-H]+;81.0702:[C6H8]+H+;93.0707:[C7H10-H]+;95.0492:[C6H7O]+;95.0865:[C7H11]+;97.1022:[C7H11+H]+H+;105.0697:[C8H11-2H]+;107.0859:[C8H11]+;111.0827:[C7H12O-H]+;119.0852:[C9H12-H]+;121.1013:[C9H12]+H+;123.1178:[C9H15]+;125.0952:[C8H14O-H]+;133.1007:[C10H14-H]+;135.08:[C9H11O]+;136.1213:[C10H17-H]+;137.0939:[C9H12O]+H+;147.1185:[C11H16-H]+;159.1169:[C12H17-2H]+;160.1199:[C12H17-H]+;161.0953:[C11H14O-H]+;173.1335:[C13H19-2H]+;174.1391:[C13H19-H]+;175.1121:[C12H16O-H]+;175.1487:[C13H20-H]+;177.1282:[C12H17O]+;193.1595:[C13H19O+H]+H+;200.1528:[C15H22-2H]+;201.1633:[C15H22-H]+;217.1594:[C15H22O-H]+ UHFFFAOYSA BQADRYZOMNHMRC 397.77197155718704 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0697_93.2;107.0859_233.1;111.0827_32.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;147.1185_44.0;159.1169_999.0;160.1199_159.8;161.0953_32.6;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;200.1528_32.0;201.1633_30.0;217.1594_50.0 32 63 722 722_CNP0196973 0.7760676734764261 0.5365260443377258 InChI=1S/C15H22O2/c1-10-6-5-7-11-8-12(16)15(9-14(10,11)4)13(2,3)17-15/h8,10H,5-7,9H2,1-4H3 1056.0;708.0;1492.0;1392.0;1508.0;1408.0;1392.0;1308.0;1044.0;1504.0;1244.0;1404.0;1044.0;1392.0;1244.0;796.0;696.0;1144.0;1539.0;1044.0;696.0;1144.0;1504.0;1651.0;1551.0;1451.0;1056.0;808.0;1880.0;708.0;960.0;1663.0;1563.0;820.0 2 43.0179:[C]([C])[O];59.0481:[C]([C])([C])[O];79.055:[C]([C])[C]([C])[C]=[C];81.0702:[C]([C])[C]([C])[C]=[C];92.0576:[C]1[C][C][C][C]([C])[C]1;93.0707:[C]1[C][C][C][C]([C])[C]1;95.0492:[C][C][C][C]=[C][C]=O;95.0865:[C]1[C][C][C][C]([C])[C]1;97.1022:[C]([C][C])[C]([C])[C][C];105.0445:[C]1=[C]C([C][C][C]1[C])=O;105.0697:[C]1[C][C]C(=[C])[C]([C])[C]1;106.0406:[C]1=[C]C([C][C][C]1[C])=O;107.0859:[C]1[C][C]C(=[C])[C]([C])[C]1;111.0827:C1([C])([C])[C]([C][C][C])O1;119.0852:[C]1[C][C]C(=[C])C([C])([C])[C]1;121.1013:[C]1[C][C]C(=[C])[C]([C])[C]1[C];123.1178:[C]1[C][C]C(=[C])[C]([C])[C]1[C];125.0952:[C]([C][C][C]=[C][C]=O)[C][C];133.1007:[C]1[C][C]C(=[C][C])[C]([C])[C]1[C];135.08:[C]1[C][C]C(=[C][C]=O)[C]([C])[C]1;136.1213:[C]1[C][C]C(=[C])C([C])([C])[C]1[C];137.0939:[C]1[C][C]C(=[C][C]=O)[C]([C])[C]1;147.1185:[C]1[C][C]C(=[C])C([C])([C][C])[C]1[C];158.107:[C]1[C][C]C2=[C][C][C][C]C2([C])[C]1[C];159.1169:[C]1[C][C]C2=[C][C][C][C]C2([C])[C]1[C];160.1199:[C]1[C][C]C2=[C][C][C][C]C2([C])[C]1[C];161.0953:[C]1[C][C]C2=[C]C([C][C]C2([C])[C]1)=O;175.1121:[C]1[C][C]C2=[C]C([C][C]C2([C])[C]1[C])=O;175.1487:[C]1[C][C][C]C([C])([C][C][C]([C])[C])[C]1[C];177.1282:[C]1[C][C]C2=[C]C([C][C]C2([C])[C]1[C])=O;193.1595:[C]1[C][C][C]C([C])([C][C]2C([C])([C])O2)[C]1[C];200.1528:[C]1[C][C]C2=[C][C][C]([C]C2([C])[C]1[C])[C]([C])[C];201.1633:[C]1[C][C]C2=[C][C][C]([C]C2([C])[C]1[C])[C]([C])[C];217.1594:[C]1[C][C]C2=[C]C([C]([C]C2([C])[C]1[C])[C]([C])[C])=O 234.161979944 CNP0171433 C15H22O2 43.0179:[C2H3O]+;59.0481:[C3H6O]+H+;79.055:[C6H8-H]+;81.0702:[C6H8]+H+;92.0576:[C7H10-2H]+;93.0707:[C7H10-H]+;95.0492:[C6H7O]+;95.0865:[C7H10]+H+;97.1022:[C7H13]+;105.0445:[C7H6O-H]+;105.0697:[C8H11-2H]+;106.0406:[C7H6O]+;107.0859:[C8H11]+;111.0827:[C7H11O]+;119.0852:[C9H13-2H]+;121.1013:[C9H14-H]+;123.1178:[C9H14]+H+;125.0952:[C8H11O+H]+H+;133.1007:[C10H14-H]+;135.08:[C9H11O]+;136.1213:[C10H16]+;137.0939:[C9H11O+H]+H+;147.1185:[C11H16-H]+;158.107:[C12H16-2H]+;159.1169:[C12H16-H]+;160.1199:[C12H16]+;161.0953:[C11H13O]+;175.1121:[C12H16O-H]+;175.1487:[C13H21-2H]+;177.1282:[C12H16O]+H+;193.1595:[C13H21O]+;200.1528:[C15H22-2H]+;201.1633:[C15H22-H]+;217.1594:[C15H22O-H]+ UHFFFAOYSA STRDNIOHABKLGY 393.3031045100003 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0445_28.6;105.0697_93.2;106.0406_27.3;107.0859_233.1;111.0827_32.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;147.1185_44.0;158.107_39.3;159.1169_999.0;160.1199_159.8;161.0953_32.6;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;200.1528_32.0;201.1633_30.0;217.1594_50.0 34 63 722 722_CNP0171433 0.7724280982743216 0.5354981049689348 InChI=1S/C15H22O2/c1-8-5-6-10-13(17)12-9(2)11(16)7-15(8,12)14(10,3)4/h8,10,13,17H,5-7H2,1-4H3 696.0;1492.0;1492.0;1492.0;1492.0;1392.0;1392.0;1392.0;1392.0;1392.0;1492.0;1492.0;1520.0;1320.0;1520.0;1420.0;1056.0;1156.0;1056.0;1056.0;1056.0;1044.0;696.0;1203.0;1103.0;1103.0;360.0 2 43.0179:[C]([C])=O;59.0481:[C]([C])[C][O];81.0702:[C]([C])[C][C]([C])[C];95.0492:[C]([C])=[C][C]([C][C])[O];95.0865:[C]([C])([C])[C][C]([C])[C];97.1022:[C]([C])([C])[C][C]([C])[C];111.0827:[C]([C])[C][C]([C]=[C][C])[O];123.1178:[C]([C])([C])[C]C([C])([C])[C][C];125.0952:[C]([C])[C]([C][C]=O)[C]([C])[C];135.08:[C]([C])([C])[C]1[C]C(C([C])=[C]1)=O;136.1213:[C]([C])([C])[C]([C])C([C])([C])[C][C];137.0939:[C]([C])([C])[C]1[C]C(C([C])=[C]1)=O;145.1008:[C]1[C][C]([C])[C]2[C][C][C]1C2([C])[C];147.1185:[C]1[C][C]([C])[C]2[C][C][C]1C2([C])[C];159.1169:[C]1[C][C]([C])C2([C])[C][C][C]1C2([C])[C];160.1199:[C]1[C][C]([C])C2([C])[C][C][C]1C2([C])[C];161.0953:C=1([C])C([C][C]2C1[C][C]C2([C])[C])=O;173.1335:[C]1[C][C]([C])[C]2C(=[C][C])[C][C]1C2([C])[C];174.1391:[C]1[C][C]([C])[C]2C(=[C][C])[C][C]1C2([C])[C];175.1121:C=1([C])C([C][C]2C1[C][C]([C])C2([C])[C])=O;175.1487:[C]1[C][C]([C])[C]2C(=[C][C])[C][C]1C2([C])[C];177.1282:[C]1[C][C][C]2C(=[C][C])[C]([C]1C2([C])[C])[O];193.1595:[C]1[C][C]([C])[C]2C(=[C][C])[C]([C]1C2([C])[C])[O];199.1477:[C]1[C][C]([C])C23[C][C]C([C])=C3[C][C]1C2([C])[C];200.1528:[C]1[C][C]([C])C23[C][C]C([C])=C3[C][C]1C2([C])[C];201.1633:[C]1[C][C]([C])C23[C][C]C([C])=C3[C][C]1C2([C])[C];217.1594:[C]1[C][C]([C])C23[C]C(C([C])=C3[C][C]1C2([C])[C])=O 234.161979944 CNP0102757 C15H22O2 43.0179:[C2H2O]+H+;59.0481:[C3H5O+H]+H+;81.0702:[C6H10-H]+;95.0492:[C6H8O-H]+;95.0865:[C7H12-H]+;97.1022:[C7H12]+H+;111.0827:[C7H10O]+H+;123.1178:[C9H15]+;125.0952:[C8H12O]+H+;135.08:[C9H11O]+;136.1213:[C10H17-H]+;137.0939:[C9H11O+H]+H+;145.1008:[C11H15-2H]+;147.1185:[C11H15]+;159.1169:[C12H17-2H]+;160.1199:[C12H17-H]+;161.0953:[C11H12O]+H+;173.1335:[C13H18-H]+;174.1391:[C13H18]+;175.1121:[C12H14O]+H+;175.1487:[C13H18]+H+;177.1282:[C12H17O]+;193.1595:[C13H20O]+H+;199.1477:[C15H20-H]+;200.1528:[C15H20]+;201.1633:[C15H20]+H+;217.1594:[C15H20O]+H+ UHFFFAOYSA BOBZQUWDNGGBHD 392.5495684062822 43.0179_37.3;59.0481_32.0;81.0702_35.3;95.0492_49.3;95.0865_86.6;97.1022_46.6;111.0827_32.6;123.1178_86.6;125.0952_73.3;135.08_34.6;136.1213_32.0;137.0939_28.6;145.1008_36.6;147.1185_44.0;159.1169_999.0;160.1199_159.8;161.0953_32.6;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 27 63 722 722_CNP0102757 0.7715929915654671 0.5311805946797009 InChI=1S/C15H22O2/c1-9-8-17-14-11(9)7-15(3)10(2)5-4-6-12(15)13(14)16/h8,10,12-13,16H,4-7H2,1-3H3 1392.0;1492.0;2020.0;1492.0;2151.0;1244.0;696.0;1044.0;1144.0;1156.0;1056.0;1244.0;1492.0;1256.0;1056.0;796.0;1044.0;1256.0;1056.0;1244.0;1915.0;1815.0;1715.0;1056.0;1056.0;2151.0;1256.0;1592.0;2046.0;1946.0;1846.0;360.0 2 43.0179:[C]([C])[O];59.0481:[C]([C])[C][O];79.055:[c]([C])[c][C][C][C];81.0702:[C]([C])([C])[C]([C])[C];92.0576:c([C])([c])[c][C][C][C];93.0707:[C]1[C][C][C][C]([C])[C]1;95.0492:c1([C])[c]o[c]c1[C];95.0865:[C]1[C][C][C][C]([C])[C]1;97.1022:[C]1[C][C][C][C]([C])[C]1;105.0445:c1([C])[c]oc(c1[C])[C];106.0406:c1([C])[c]oc(c1[C])[C];107.0859:[C]1[C][C][C]C([C])([C])[C]1;111.0827:[C]([C])([C])[C]([C])[C][C][O];119.0852:[C]1[C][C][C]([C])[C]([C])[C]1[C];121.1013:[C]1[C][C][C]([C])[C]([C])[C]1[C];123.1178:[C]1[C][C][C]C([C])([C])[C]1[C];125.0952:[C]1[C][C][C]([C][O])[C]([C])[C]1;133.1007:[C]1[C][C][C]([C])C([C])([C])[C]1[C];136.1213:[C]1[C][C][C]([C])C([C])([C])[C]1[C];137.0939:[C]1[C][C][C]([C][O])C([C])([C])[C]1;158.107:[C]1[C][C][C]2[C][c][c][C]C2([C])[C]1[C];159.1169:[C]1[C][C][C]2[C][c][c][C]C2([C])[C]1[C];160.1199:[C]1[C][C][C]2[C][c][c][C]C2([C])[C]1[C];161.0953:c1([C])[c]oc2c1[C][C]([C])[C]([C])[C]2;175.1121:[C]([C])[C]1[C]c2c([C][C]1[C])c([C])[c]o2;175.1487:[C]([C])[C]C([C])([C][c]c([C])[c])[C]([C])[C];177.1282:[C]([C])[C]1[C]c2c([C][C]1[C])c([C])[c]o2;193.1595:c1([C])[c]o[c]c1[C]C([C])([C]([C])[C])[C][C];199.1477:[C]1[C][C][C]2[C][c]c([C]C2([C])[C]1[C])c([C])[c];200.1528:[C]1[C][C][C]2[C][c]c([C]C2([C])[C]1[C])c([C])[c];201.1633:[C]1[C][C][C]2[C][c]c([C]C2([C])[C]1[C])c([C])[c];217.1594:[C]1[C][C][C]2[C]c3c([C]C2([C])[C]1[C])c([C])[c]o3 234.161979944 CNP0202391 C15H22O2 43.0179:[C2H3O]+;59.0481:[C3H5O+H]+H+;79.055:[C6H8-H]+;81.0702:[C6H10-H]+;92.0576:[C7H9-H]+;93.0707:[C7H11-2H]+;95.0492:[C6H6O]+H+;95.0865:[C7H11]+;97.1022:[C7H11+H]+H+;105.0445:[C7H6O-H]+;106.0406:[C7H6O]+;107.0859:[C8H13-2H]+;111.0827:[C7H12O-H]+;119.0852:[C9H13-2H]+;121.1013:[C9H13]+;123.1178:[C9H16-H]+;125.0952:[C8H13O]+;133.1007:[C10H15-2H]+;136.1213:[C10H15]+H+;137.0939:[C9H15O-2H]+;158.107:[C12H16-2H]+;159.1169:[C12H16-H]+;160.1199:[C12H16]+;161.0953:[C11H12O]+H+;175.1121:[C12H14O]+H+;175.1487:[C13H20-H]+;177.1282:[C12H14O+2H]+H+;193.1595:[C13H18O+2H]+H+;199.1477:[C15H21-2H]+;200.1528:[C15H21-H]+;201.1633:[C15H21]+;217.1594:[C15H20O]+H+ UHFFFAOYSA FYJIYZRXJNERQZ 389.3845958603444 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0445_28.6;106.0406_27.3;107.0859_233.1;111.0827_32.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;133.1007_126.5;136.1213_32.0;137.0939_28.6;158.107_39.3;159.1169_999.0;160.1199_159.8;161.0953_32.6;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 32 63 722 722_CNP0202391 0.7773937270645309 0.5301819541446261 InChI=1S/C15H22O2/c1-10-5-6-12-14(2,3)7-4-8-15(12)11(10)9-17-13(15)16/h11-12H,1,4-9H2,2-3H3 1404.0;1492.0;1392.0;1504.0;1404.0;1044.0;1504.0;1404.0;1404.0;1504.0;1404.0;1392.0;1404.0;1504.0;1416.0;1392.0;1404.0;1504.0;1244.0;1144.0;1516.0;1256.0;1156.0;1516.0;796.0;1416.0;1156.0;1663.0;1563.0;820.0 2 43.0179:[C][C][O];79.055:[C]([C]C(=[C])[C])[C];81.0702:[C]([C]C(=[C])[C])[C];93.0707:[C]([C]C(=[C])[C][C])[C];95.0865:[C]([C]C(=[C])[C][C])[C];97.1022:[C]([C])C([C])([C])[C][C];105.0697:[C]1[C]C(=[C])[C]([C])[C][C]1;107.0859:[C]1[C]C(=[C])[C]([C])[C][C]1;111.0827:[C]([C]C(=[C])[C][C][O])[C];119.0852:[C]1[C]C(=[C])[C]([C])[C]([C])[C]1;121.1013:[C]1[C]C(=[C])[C]([C])[C]([C])[C]1;123.1178:[C]([C])[C][C]([C])C([C])([C])[C];125.0952:[C]([C][C][C][C]=O)[C]([C])[C];133.1007:[C]1[C]C(=[C])[C]([C])[C]([C][C])[C]1;135.08:[C]1[C]C(=[C])[C]([C])[C]([C]1)[C]=O;136.1213:[C]([C]C(=[C])[C])[C]C([C])([C])[C];137.0939:[C]1[C][C][C]([C]C1([C])[C])[C]=O;147.1185:[C]1[C]C(=[C])[C]([C])[C]([C][C][C])[C]1;159.1169:[C]1[C]C(=[C])[C][C]2[C][C][C][C]([C])[C]12;160.1199:[C]1[C]C(=[C])[C][C]2[C][C][C][C]([C])[C]12;161.0953:[C]1[C]C(=[C])[C]([C])C([C][C])([C]1)[C]=O;173.1335:[C]1[C]C(=[C])[C]([C])[C]2[C][C][C][C]([C])[C]12;174.1391:[C]1[C]C(=[C])[C]([C])[C]2[C][C][C][C]([C])[C]12;175.1121:[C]1[C]C(=[C])[C]([C])C([C][C][C])([C]1)[C]=O;175.1487:[C]1[C]C(=[C])[C][C]2[C][C][C]C([C])([C])[C]12;177.1282:[C]1[C]C(=[C])[C]([C])C([C][C][C])([C]1)[C]=O;193.1595:[C]1[C]C(=[C])[C]([C][O])[C]2[C][C][C][C]([C])[C]12;200.1528:[C]1[C]C(=[C])[C]([C])C2([C][C][C]C([C])([C])[C]12)[C];201.1633:[C]1[C]C(=[C])[C]([C])C2([C][C][C]C([C])([C])[C]12)[C];217.1594:[C]1[C]C(=[C])[C]([C])C2([C][C][C]C([C])([C])[C]12)[C]=O 234.161979944 CNP0411324 C15H22O2 43.0179:[C2H3O]+;79.055:[C6H8-H]+;81.0702:[C6H8]+H+;93.0707:[C7H10-H]+;95.0865:[C7H10]+H+;97.1022:[C7H13]+;105.0697:[C8H10-H]+;107.0859:[C8H10]+H+;111.0827:[C7H10O]+H+;119.0852:[C9H12-H]+;121.1013:[C9H12]+H+;123.1178:[C9H15]+;125.0952:[C8H12O]+H+;133.1007:[C10H14-H]+;135.08:[C9H10O]+H+;136.1213:[C10H16]+;137.0939:[C9H13O]+;147.1185:[C11H16-H]+;159.1169:[C12H17-2H]+;160.1199:[C12H17-H]+;161.0953:[C11H14O-H]+;173.1335:[C13H19-2H]+;174.1391:[C13H19-H]+;175.1121:[C12H16O-H]+;175.1487:[C13H20-H]+;177.1282:[C12H16O]+H+;193.1595:[C13H19O+H]+H+;200.1528:[C15H22-2H]+;201.1633:[C15H22-H]+;217.1594:[C15H22O-H]+ UHFFFAOYSA SDYJYMBMSYYZIC 388.6525374134533 43.0179_37.3;79.055_58.6;81.0702_35.3;93.0707_48.0;95.0865_86.6;97.1022_46.6;105.0697_93.2;107.0859_233.1;111.0827_32.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;147.1185_44.0;159.1169_999.0;160.1199_159.8;161.0953_32.6;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;200.1528_32.0;201.1633_30.0;217.1594_50.0 30 63 722 722_CNP0411324 0.7688867608341624 0.5294892914317533 InChI=1S/C15H22O2/c1-9-5-6-10-11(13(10,2)3)12-14(4)7-8-15(9,12)17-16-14/h10-12H,1,5-8H2,2-4H3 1190.0;1290.0;1244.0;796.0;1504.0;1290.0;796.0;696.0;1244.0;1044.0;1190.0;1516.0;796.0;696.0;1190.0;1504.0;1302.0;1392.0;1202.0;1404.0;1616.0;1516.0;1416.0;1516.0;1416.0;1302.0;1404.0;1190.0;1190.0;820.0;606.0 2 43.0179:[C]([C])[O];59.0481:[C]([C])([C])[O];79.055:[C]([C])[C]1[C][C]1[C];81.0702:[C]1([C])[C]C1([C])[C];93.0707:[C][C]C(=[C])[C][C][C];95.0492:[C]([C])[C](C(=[C])[C])[O];95.0865:[C]([C])[C]1[C]C1([C])[C];97.1022:[C]([C])[C]1[C]C1([C])[C];105.0697:[C]([C][C]=[C])[C]1[C][C]1[C];107.0859:[C]([C][C]=[C])[C]1[C][C]1[C];111.0827:[C][C]C(=[C])[C]([C][C])[O];119.0852:[C]1[C][C]([C])[C][C]1C(=[C])[C];121.1013:[C]([C][C]=[C])[C]1[C]C1([C])[C];123.1178:[C]([C][C]=[C])[C]1[C]C1([C])[C];125.0952:[C]1([C]C1([C])[C])[C][C]([C])[O];133.1007:[C]([C]C(=[C])[C])[C]1[C]C1([C])[C];135.08:[C]1[C][C]([C])[C]C1(C(=[C])[C])[O];136.1213:[C]([C][C]=[C])[C]1[C]([C])C1([C])[C];137.0939:[C]1[C][C]([C])[C]C1(C(=[C])[C])[O];147.1185:C(=[C])([C])[C][C][C]1[C]([C])C1([C])[C];158.107:[C]1[C]C(=[C])[C]2[C][C][C]([C])[C]2[C][C]1;159.1169:[C]1[C]C(=[C])[C]2[C][C][C]([C])[C]2[C][C]1;160.1199:[C]1[C]C(=[C])[C]2[C][C][C]([C])[C]2[C][C]1;173.1335:[C]1[C][C]([C])[C]([C]2[C]C2([C])[C])[C]1[C]=[C];174.1391:[C]1[C][C]([C])[C]([C]2[C]C2([C])[C])[C]1[C]=[C];175.1121:[C]1[C]C(=[C])C2([C][C][C]([C])[C]2[C][C]1)[O];175.1487:[C]([C])[C](C(=[C])[C])[C][C]1[C]([C])C1([C])[C];177.1282:C(=[C])([C])C([C])([C][C]1[C]([C])C1([C])[C])[O];193.1595:[C]([C][C]=[C])[C]1[C]([C]C([C])([C])[O])C1([C])[C];201.1633:[C]1[C]C(=[C])[C]2[C][C][C]([C])[C]2[C]3[C]1C3([C])[C];217.1594:[C]1[C]C(=[C])C2([C][C][C]([C])[C]2[C]3[C]1C3([C])[C])[O] 234.161979944 CNP0199215 C15H22O2 43.0179:[C2H3O]+;59.0481:[C3H5O+H]+H+;79.055:[C6H9-2H]+;81.0702:[C6H10-H]+;93.0707:[C7H10-H]+;95.0492:[C6H8O-H]+;95.0865:[C7H12-H]+;97.1022:[C7H12]+H+;105.0697:[C8H11-2H]+;107.0859:[C8H11]+;111.0827:[C7H10O]+H+;119.0852:[C9H12-H]+;121.1013:[C9H14-H]+;123.1178:[C9H14]+H+;125.0952:[C8H12O]+H+;133.1007:[C10H14-H]+;135.08:[C9H12O-H]+;136.1213:[C10H15]+H+;137.0939:[C9H12O]+H+;147.1185:[C11H15]+;158.107:[C12H16-2H]+;159.1169:[C12H16-H]+;160.1199:[C12H16]+;173.1335:[C13H18-H]+;174.1391:[C13H18]+;175.1121:[C12H16O-H]+;175.1487:[C13H19]+;177.1282:[C12H17O]+;193.1595:[C13H20O]+H+;201.1633:[C15H22-H]+;217.1594:[C15H22O-H]+ UHFFFAOYSA GGUWAOUCEARIRN 388.14477754191256 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0697_93.2;107.0859_233.1;111.0827_32.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;147.1185_44.0;158.107_39.3;159.1169_999.0;160.1199_159.8;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;201.1633_30.0;217.1594_50.0 31 63 722 722_CNP0199215 0.767570502988364 0.5255752023118537 InChI=1S/C15H22O2/c1-6-15(5,17)9-7-8-13(4)11-14(16)10-12(2)3/h6-8,10-11,17H,1,9H2,2-5H3 796.0;696.0;796.0;696.0;908.0;808.0;708.0;696.0;808.0;1160.0;1291.0;896.0;1091.0;348.0;1072.0;972.0;1172.0;448.0;908.0;708.0;696.0;908.0;612.0;1291.0;1091.0;708.0;972.0;1172.0;1191.0;1203.0;1103.0;1103.0;360.0 2 43.0179:[C]([C])[O];59.0481:[C]([C])([C])[O];79.055:[C](=[C][C])C([C])=[C];81.0702:[C](=[C][C])C([C])=[C];91.0546:[C](=[C])[C]([C])[C][C]=[C];92.0576:[C](=[C])[C]([C])[C][C]=[C];93.0707:[C](=[C])[C]([C])[C][C]=[C];95.0492:[C](=[C])C([C])=[C][C]=O;95.0865:[C](=[C])[C]([C])[C][C]=[C];105.0445:[C](=[C])C([C])=[C]C([C])=O;105.0697:C([C])([C])=[C][C][C]=[C][C];106.0406:[C]([C])=[C]C([C]=[C][C])=O;107.0859:C([C])([C])=[C][C][C]=[C][C];111.0827:[C](=[C])C([C])([C][C]=[C])[O];119.0852:[C](=[C])[C]([C])[C][C]=[C][C][C];121.1013:[C](=[C])[C]([C])[C][C]=[C][C][C];123.1178:[C](=[C])[C]([C])[C][C]=[C][C][C];125.0952:C([C])([C])=[C]C([C]=[C][C])=O;131.0851:[C](=[C])[C]([C])[C][C]=[C]C([C])=[C];133.1007:[C](=[C])[C]([C])[C][C]=[C]C([C])=[C];135.08:[C](=[C])C([C])=[C]C([C]=[C][C])=O;136.1213:[C](=[C])[C]([C])[C][C]=[C]C([C])=[C];137.0939:C([C])([C])=[C]C([C]=C([C])[C])=O;145.1008:[C](=[C][C])C([C])=[C][C][C]=C([C])[C];147.1185:[C](=[C][C])C([C])=[C][C][C]=C([C])[C];161.0953:[C](=[C])[C]([C])[C][C]=[C]C([C])=[C][C]=O;175.1121:[C](=[C])[C]([C])[C][C]=[C]C([C])=[C]C([C])=O;177.1282:[C](=[C])[C]([C])[C][C]=[C]C([C])=[C]C([C])=O;193.1595:[C](=[C][C][C]([C])[O])C([C])=[C][C][C]=C([C])[C];199.1477:[C](=[C])[C]([C])[C][C]=[C]C([C])=[C][C][C]=C([C])[C];200.1528:[C](=[C])[C]([C])[C][C]=[C]C([C])=[C][C][C]=C([C])[C];201.1633:[C](=[C])[C]([C])[C][C]=[C]C([C])=[C][C][C]=C([C])[C];217.1594:[C](=[C])[C]([C])[C][C]=[C]C([C])=[C]C([C]=C([C])[C])=O 234.161979944 CNP0229232 C15H22O2 43.0179:[C2H4O-H]+;59.0481:[C3H6O]+H+;79.055:[C6H8-H]+;81.0702:[C6H8]+H+;91.0546:[C7H9-2H]+;92.0576:[C7H9-H]+;93.0707:[C7H9]+;95.0492:[C6H6O]+H+;95.0865:[C7H9+H]+H+;105.0445:[C7H7O-2H]+;105.0697:[C8H11-2H]+;106.0406:[C7H8O-2H]+;107.0859:[C8H11]+;111.0827:[C7H11O]+;119.0852:[C9H12-H]+;121.1013:[C9H12]+H+;123.1178:[C9H12+2H]+H+;125.0952:[C8H11O+H]+H+;131.0851:[C10H13-2H]+;133.1007:[C10H13]+;135.08:[C9H10O]+H+;136.1213:[C10H13+2H]+H+;137.0939:[C9H12O]+H+;145.1008:[C11H15-2H]+;147.1185:[C11H15]+;161.0953:[C11H13O]+;175.1121:[C12H14O]+H+;177.1282:[C12H14O+2H]+H+;193.1595:[C13H19O+H]+H+;199.1477:[C15H20-H]+;200.1528:[C15H20]+;201.1633:[C15H20]+H+;217.1594:[C15H20O]+H+ UHFFFAOYSA VJTLYZMVAHGVGD 385.27553490507927 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;105.0445_28.6;105.0697_93.2;106.0406_27.3;107.0859_233.1;111.0827_32.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;131.0851_93.2;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;145.1008_36.6;147.1185_44.0;161.0953_32.6;175.1121_36.0;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 33 63 722 722_CNP0229232 0.7665479691225329 0.5239413062390287 InChI=1S/C15H22O2/c1-10(2)15(17)9-14(4)11(3)6-5-7-12(14)8-13(15)16/h8,11,17H,1,5-7,9H2,2-4H3 1044.0;1508.0;1492.0;1392.0;1508.0;1408.0;1056.0;1308.0;1044.0;1520.0;1244.0;1420.0;1044.0;1392.0;1244.0;796.0;696.0;1144.0;1539.0;1044.0;696.0;1144.0;1539.0;1056.0;1520.0;1420.0;708.0;1320.0;808.0;960.0;1203.0;1103.0;1103.0;360.0 2 43.0179:[C]([C])[O];59.0481:[C]([C])[C][O];79.055:[C]([C])[C]([C])[C]=[C];81.0702:[C]([C])[C]([C])[C]=[C];92.0576:[C]1[C][C][C][C]([C])[C]1;93.0707:[C]1[C][C][C][C]([C])[C]1;95.0492:C(=[C])([C])[C]([C])[C]=O;95.0865:[C]1[C][C][C][C]([C])[C]1;97.1022:[C]([C][C])[C]([C])[C][C];105.0445:C(=[C])([C])[C]([C])C([C])=O;105.0697:[C]1[C][C]C(=[C])[C]([C])[C]1;106.0406:C(=[C])([C])[C]([C])C([C])=O;107.0859:[C]1[C][C]C(=[C])[C]([C])[C]1;111.0827:C(=[C])([C])[C]([C][C][C])[O];119.0852:[C]1[C][C]C(=[C])C([C])([C])[C]1;121.1013:[C]1[C][C]C(=[C])[C]([C])[C]1[C];123.1178:[C]1[C][C]C(=[C])[C]([C])[C]1[C];125.0952:[C]([C][C][C]=[C][C]=O)[C][C];133.1007:[C]1[C][C]C(=[C][C])[C]([C])[C]1[C];135.08:[C]1[C][C]C(=[C][C]=O)[C]([C])[C]1;136.1213:[C]1[C][C]C(=[C])C([C])([C])[C]1[C];137.0939:[C]1[C][C]C(=[C][C]=O)[C]([C])[C]1;147.1185:[C]1[C][C]C(=[C][C])C([C])([C])[C]1[C];161.0953:C(=[C])([C])[C]1[C][C]([C])C([C])=[C]C1=O;173.1335:[C]1[C][C][C]C([C])([C][C]C(=[C])[C])[C]1[C];174.1391:[C]1[C][C][C]C([C])([C][C]C(=[C])[C])[C]1[C];175.1121:[C]1[C][C]C2=[C]C([C][C]C2([C])[C]1[C])=O;175.1487:[C]1[C][C][C]C([C])([C][C]C(=[C])[C])[C]1[C];177.1282:[C]1[C][C]C2=[C]C([C][C]C2([C])[C]1[C])=O;193.1595:[C]1[C][C][C]C([C])([C][C](C(=[C])[C])[O])[C]1[C];199.1477:[C]1[C][C]C2=[C][C][C]([C]C2([C])[C]1[C])C(=[C])[C];200.1528:[C]1[C][C]C2=[C][C][C]([C]C2([C])[C]1[C])C(=[C])[C];201.1633:[C]1[C][C]C2=[C][C][C]([C]C2([C])[C]1[C])C(=[C])[C];217.1594:[C]1[C][C]C2=[C]C([C]([C]C2([C])[C]1[C])C(=[C])[C])=O 234.161979944 CNP0366133 C15H22O2 43.0179:[C2H3O]+;59.0481:[C3H4O+2H]+H+;79.055:[C6H8-H]+;81.0702:[C6H8]+H+;92.0576:[C7H10-2H]+;93.0707:[C7H10-H]+;95.0492:[C6H6O]+H+;95.0865:[C7H10]+H+;97.1022:[C7H13]+;105.0445:[C7H7O-2H]+;105.0697:[C8H11-2H]+;106.0406:[C7H7O-H]+;107.0859:[C8H11]+;111.0827:[C7H11O]+;119.0852:[C9H13-2H]+;121.1013:[C9H14-H]+;123.1178:[C9H14]+H+;125.0952:[C8H11O+H]+H+;133.1007:[C10H14-H]+;135.08:[C9H11O]+;136.1213:[C10H16]+;137.0939:[C9H11O+H]+H+;147.1185:[C11H16-H]+;161.0953:[C11H12O]+H+;173.1335:[C13H19-2H]+;174.1391:[C13H19-H]+;175.1121:[C12H15O]+;175.1487:[C13H19]+;177.1282:[C12H15O+H]+H+;193.1595:[C13H21O]+;199.1477:[C15H20-H]+;200.1528:[C15H20]+;201.1633:[C15H20]+H+;217.1594:[C15H20O]+H+ UHFFFAOYSA FGQOEJHZXHQVOW 384.0777992039504 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0445_28.6;105.0697_93.2;106.0406_27.3;107.0859_233.1;111.0827_32.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;147.1185_44.0;161.0953_32.6;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 34 63 722 722_CNP0366133 0.7658176953131587 0.5187904946073558 InChI=1S/C15H22O2/c1-9-5-6-11-12-10(9)7-17-8-15(12,4)13(16)14(11,2)3/h7,9,13,16H,5-6,8H2,1-4H3 960.0;1144.0;1492.0;1056.0;1756.0;1656.0;1492.0;1492.0;1392.0;1492.0;1404.0;1392.0;1504.0;1044.0;1492.0;1392.0;1392.0;1756.0;1392.0;1668.0;1392.0;1616.0;1516.0;1404.0;796.0;1520.0;1320.0;1320.0;1056.0;1420.0;1256.0;1056.0;1280.0;1180.0;1080.0;360.0 2 43.0179:O([C])[C];59.0481:[C]([C])[C][O];79.055:C([C])(=[C])[C]([C])[C];81.0702:[C][C][C]([C])[C]=[C];91.0546:[C]([C])([C])[C][C]=[C][C];92.0576:[C]([C])([C])[C][C]=[C][C];93.0707:[C]([C])C(=[C])[C]([C])[C];95.0492:[C]=[C]C([C])([C])[C][O];95.0865:[C]([C])C(=[C])[C]([C])[C];105.0445:[C]1=[C]O[C][C]([C])C1=[C];105.0697:[C]([C])([C])C(=[C])[C]=[C][C];106.0406:[C]1=[C]O[C][C]([C])C1=[C];107.0859:[C]([C])([C])C(=[C])[C]=[C][C];111.0827:[C][C][C]([C])[C]=[C]O[C];121.1013:[C]([C][C][C])C(=[C])[C]([C])[C];123.1178:[C]([C][C][C])C(=[C])[C]([C])[C];125.0952:[C]([C])([C])[C]=[C]O[C][C][C];133.1007:[C]([C])([C])[C][C]=C([C])[C]([C])[C];135.08:[C]([C])([C])C(=[C]O[C])[C]=[C][C];136.1213:[C]([C][C]([C])[C]=[C])[C][C]([C])[C];137.0939:C1([C])=[C][C]([C])[C](C1([C])[C])[O];144.0913:[C]1[C][C]([C])C(=[C])C(=[C]1)[C]([C])[C];145.1008:[C]1[C][C]([C])C(=[C])C(=[C]1)[C]([C])[C];147.1185:[C]([C])([C])C(=[C])[C]=C([C])[C]([C])[C];161.0953:[C]1[C][C]([C])C2=[C]O[C][C]([C])C2=[C]1;171.1167:[C]1[C][C]([C])[C]C2=C1C([C])([C])[C][C]2[C];173.1335:[C]1[C][C]([C])[C]C2=C1C([C])([C])[C][C]2[C];174.1391:[C]1[C][C]([C])[C]C2=C1C([C])([C])[C][C]2[C];175.1121:[C]1=[C]O[C]C2([C])C1=C([C])C([C])([C])[C]2;175.1487:[C]1[C][C]([C])[C]C2=C1C([C])([C])[C][C]2[C];177.1282:[C]1=[C]O[C]C2([C])C1=C([C])C([C])([C])[C]2;193.1595:[C]([C][C][C])C1=[C]C([C])([C])[C](C1([C])[C])[O];199.1477:[C]1[C][C]([C])C(=[C])C2=C1C([C])([C])[C]C2([C])[C];200.1528:[C]1[C][C]([C])C(=[C])C2=C1C([C])([C])[C]C2([C])[C];201.1633:[C]1[C][C]([C])C(=[C])C2=C1C([C])([C])[C]C2([C])[C];217.1594:[C]1[C][C]([C])C2=[C]O[C]C3([C])C2=C1C([C])([C])[C]3 234.161979944 CNP0282717 C15H22O2 43.0179:[C2H3O]+;59.0481:[C3H5O+H]+H+;79.055:[C6H8-H]+;81.0702:[C6H9]+;91.0546:[C7H8-H]+;92.0576:[C7H8]+;93.0707:[C7H10-H]+;95.0492:[C6H8O-H]+;95.0865:[C7H10]+H+;105.0445:[C7H6O-H]+;105.0697:[C8H9]+;106.0406:[C7H6O]+;107.0859:[C8H9+H]+H+;111.0827:[C7H11O]+;121.1013:[C9H14-H]+;123.1178:[C9H14]+H+;125.0952:[C8H12O]+H+;133.1007:[C10H14-H]+;135.08:[C9H11O]+;136.1213:[C10H15]+H+;137.0939:[C9H13O]+;144.0913:[C11H14-2H]+;145.1008:[C11H14-H]+;147.1185:[C11H15]+;161.0953:[C11H14O-H]+;171.1167:[C13H17-2H]+;173.1335:[C13H17]+;174.1391:[C13H17]+H+;175.1121:[C12H14O]+H+;175.1487:[C13H17+H]+H+;177.1282:[C12H14O+2H]+H+;193.1595:[C13H21O]+;199.1477:[C15H21-2H]+;200.1528:[C15H21-H]+;201.1633:[C15H21]+;217.1594:[C15H20O]+H+ UHFFFAOYSA FMUFYIFXWSUYSC 380.301970934544 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;105.0445_28.6;105.0697_93.2;106.0406_27.3;107.0859_233.1;111.0827_32.6;121.1013_46.0;123.1178_86.6;125.0952_73.3;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;144.0913_39.3;145.1008_36.6;147.1185_44.0;161.0953_32.6;171.1167_42.0;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 36 63 722 722_CNP0282717 0.7634735492017647 0.5185985205390977 InChI=1S/C15H22O2/c1-9(2)14-12-7-10(3)5-6-15(12,17)11(4)8-13(14)16/h8,10,12,14,17H,1,5-7H2,2-4H3 1060.0;1492.0;1592.0;1392.0;1256.0;1156.0;960.0;1056.0;1256.0;1244.0;1539.0;1144.0;1439.0;796.0;1520.0;1320.0;1044.0;1044.0;1156.0;1244.0;1156.0;1044.0;1156.0;1056.0;1520.0;1420.0;708.0;1320.0;808.0;960.0;1203.0;1103.0;1103.0;360.0 2 43.0179:[C]([C])=O;59.0481:[C]([C])[C][O];79.055:C(=[C])([C])[C][C][C];81.0702:C(=[C])([C])[C][C][C];92.0576:[C]1[C][C]([C])[C][C][C]1;93.0707:[C]1[C][C]([C])[C][C][C]1;95.0492:C(=[C])([C])[C]C([C])=O;95.0865:[C]1[C][C]([C])[C][C][C]1;97.1022:[C]1[C][C]([C])[C][C][C]1;105.0445:[C](=[C])[C]C([C]=[C][C])=O;105.0697:C(=[C])([C])[C][C][C]=[C][C];106.0406:[C](=[C])[C]C([C]=[C][C])=O;107.0859:C(=[C])([C])[C][C][C]=[C][C];111.0827:[C]1[C][C]([C])[C][C][C]1[O];119.0852:[C]1[C][C]([C])[C][C][C]1[C][C];121.1013:[C]1[C][C]([C])[C][C][C]1[C][C];123.1178:C(=[C])([C])[C][C][C][C]([C])[C];125.0952:[C]1[C][C]([C])[C][C]([C])[C]1[O];133.1007:[C]1[C][C]([C])[C][C][C]1C([C])=[C];135.08:[C]1[C][C][C][C]C1(C([C])=[C])[O];136.1213:[C]1[C][C]([C])[C][C][C]1C([C])=[C];137.0939:[C]1[C][C][C][C]C1(C([C])=[C])[O];147.1185:[C]1[C][C]([C])[C][C]([C]C(=[C])[C])[C]1;161.0953:C(=[C])([C])[C]1[C][C]([C])C([C])=[C]C1=O;173.1335:[C]1[C][C]([C])[C][C]([C]C(=[C])[C])[C]1[C][C];174.1391:[C]1[C][C]([C])[C][C]([C]C(=[C])[C])[C]1[C][C];175.1121:[C]1[C][C]([C])[C][C]2[C]C([C]=C([C])[C]12)=O;175.1487:[C]1[C][C]([C])[C][C]([C]C(=[C])[C])[C]1[C][C];177.1282:[C]1[C][C]([C])[C][C]2[C]C([C]=C([C])[C]12)=O;193.1595:[C]1[C][C]([C])[C][C]([C]C(=[C])[C])C1([C][C])[O];199.1477:[C]1[C][C]([C])[C][C]2[C](C(=[C])[C])[C][C]=C([C])[C]12;200.1528:[C]1[C][C]([C])[C][C]2[C](C(=[C])[C])[C][C]=C([C])[C]12;201.1633:[C]1[C][C]([C])[C][C]2[C](C(=[C])[C])[C][C]=C([C])[C]12;217.1594:[C]1[C][C]([C])[C][C]2[C](C(=[C])[C])C([C]=C([C])[C]12)=O 234.161979944 CNP0266934 C15H22O2 43.0179:[C2HO+H]+H+;59.0481:[C3H5O+H]+H+;79.055:[C6H9-2H]+;81.0702:[C6H9]+;92.0576:[C7H10-2H]+;93.0707:[C7H10-H]+;95.0492:[C6H7O]+;95.0865:[C7H10]+H+;97.1022:[C7H10+2H]+H+;105.0445:[C7H7O-2H]+;105.0697:[C8H10-H]+;106.0406:[C7H7O-H]+;107.0859:[C8H10]+H+;111.0827:[C7H12O-H]+;119.0852:[C9H13-2H]+;121.1013:[C9H13]+;123.1178:[C9H15]+;125.0952:[C8H13O]+;133.1007:[C10H14-H]+;135.08:[C9H13O-2H]+;136.1213:[C10H14+H]+H+;137.0939:[C9H13O]+;147.1185:[C11H16-H]+;161.0953:[C11H12O]+H+;173.1335:[C13H19-2H]+;174.1391:[C13H19-H]+;175.1121:[C12H15O]+;175.1487:[C13H19]+;177.1282:[C12H15O+H]+H+;193.1595:[C13H21O]+;199.1477:[C15H20-H]+;200.1528:[C15H20]+;201.1633:[C15H20]+H+;217.1594:[C15H20O]+H+ UHFFFAOYSA HOLIHXDZFDKQLT 380.16124338212006 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0445_28.6;105.0697_93.2;106.0406_27.3;107.0859_233.1;111.0827_32.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;147.1185_44.0;161.0953_32.6;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 34 63 722 722_CNP0266934 0.7628082539126728 0.5182252769970398 InChI=1S/C15H22O2/c1-14(2)7-4-8-15(3)11(14)6-5-10-9-17-13(16)12(10)15/h5,11-12H,4,6-9H2,1-3H3 1439.0;1492.0;1492.0;1392.0;1392.0;1416.0;1392.0;1044.0;1244.0;1404.0;1244.0;796.0;1404.0;1492.0;1416.0;1308.0;1504.0;1244.0;1144.0;1516.0;1256.0;1156.0;1516.0;796.0;1416.0;1156.0;1663.0;1563.0;820.0 2 43.0179:O([C])[C];81.0702:[C][C][C][C]([C])[C];91.0546:[C]1[C]=[C][C][C]([C])[C]1;92.0576:[C]1[C]=[C][C][C]([C])[C]1;93.0707:[C]1[C]=[C][C][C]([C])[C]1;95.0492:[C][C]=C([C])[C][C]=O;95.0865:[C]([C]=[C])[C][C]([C])[C];97.1022:[C]([C])C([C])([C])[C][C];107.0859:[C]1[C][C][C]([C])[C][C]1[C];111.0827:[C][C][C][C]([C])[C][C]=O;121.1013:[C]1[C][C][C]([C])[C]([C])[C]1[C];123.1178:[C]1[C][C][C]([C])[C]C1([C])[C];125.0952:[C]([C]=[C][C][O])[C][C]([C])[C];133.1007:[C]1[C]=[C][C]C([C])([C][C][C])[C]1;135.08:[C]1[C]=C([C])[C]([C]=O)[C]([C])[C]1;136.1213:[C]([C])[C]1[C]([C])[C][C][C][C]1[C];137.0939:[C]([C]=[C][C][O])[C]C([C])([C])[C];159.1169:[C]1[C]=[C][C]C2([C])[C][C][C][C]([C])[C]12;160.1199:[C]1[C]=[C][C]C2([C])[C][C][C][C]([C])[C]12;161.0953:[C]1[C]=C([C])[C]([C]=O)C([C])([C][C])[C]1;173.1335:[C]1[C]=C([C])[C]C2([C])[C][C][C][C]([C])[C]12;174.1391:[C]1[C]=C([C])[C]C2([C])[C][C][C][C]([C])[C]12;175.1121:[C]1[C]=C([C])[C]([C]=O)C([C])([C][C][C])[C]1;175.1487:[C]1[C]=[C][C]C2([C])[C][C][C]C([C])([C])[C]12;177.1282:[C]1[C]=C([C])[C]([C]=O)C([C])([C][C][C])[C]1;193.1595:[C]1[C]=C([C][O])[C]C2([C])[C][C][C][C]([C])[C]12;200.1528:[C]1[C]=C([C])[C]([C])C2([C])[C][C][C]C([C])([C])[C]12;201.1633:[C]1[C]=C([C])[C]([C])C2([C])[C][C][C]C([C])([C])[C]12;217.1594:[C]1[C]=C([C])[C]([C]=O)C2([C])[C][C][C]C([C])([C])[C]12 234.161979944 CNP0326589 C15H22O2 43.0179:[C2H2O]+H+;81.0702:[C6H10-H]+;91.0546:[C7H8-H]+;92.0576:[C7H8]+;93.0707:[C7H8]+H+;95.0492:[C6H6O]+H+;95.0865:[C7H10]+H+;97.1022:[C7H13]+;107.0859:[C8H13-2H]+;111.0827:[C7H10O]+H+;121.1013:[C9H15-2H]+;123.1178:[C9H16-H]+;125.0952:[C8H12O]+H+;133.1007:[C10H14-H]+;135.08:[C9H10O]+H+;136.1213:[C10H16]+;137.0939:[C9H14O-H]+;159.1169:[C12H17-2H]+;160.1199:[C12H17-H]+;161.0953:[C11H14O-H]+;173.1335:[C13H19-2H]+;174.1391:[C13H19-H]+;175.1121:[C12H16O-H]+;175.1487:[C13H20-H]+;177.1282:[C12H16O]+H+;193.1595:[C13H19O+H]+H+;200.1528:[C15H22-2H]+;201.1633:[C15H22-H]+;217.1594:[C15H22O-H]+ UHFFFAOYSA BQNSBENKJCLJGN 379.8876353338642 43.0179_37.3;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;107.0859_233.1;111.0827_32.6;121.1013_46.0;123.1178_86.6;125.0952_73.3;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;159.1169_999.0;160.1199_159.8;161.0953_32.6;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;200.1528_32.0;201.1633_30.0;217.1594_50.0 29 63 722 722_CNP0326589 0.7636377489573154 0.516269482173278 InChI=1S/C15H22O2/c1-14(2)7-4-8-15(3)11(14)6-5-10-9-17-13(16)12(10)15/h11H,4-9H2,1-3H3 1439.0;1656.0;1492.0;1392.0;1392.0;1416.0;1592.0;1044.0;1244.0;1768.0;1244.0;796.0;1668.0;1492.0;1416.0;1144.0;1616.0;1244.0;1144.0;1516.0;1256.0;1156.0;1516.0;796.0;1416.0;1156.0;1663.0;1563.0;820.0 2 43.0179:O([C])[C];81.0702:[C][C][C][C]([C])[C];91.0546:[C]1[C][C]=[C][C]([C])[C]1;92.0576:[C]1[C][C]=[C][C]([C])[C]1;93.0707:[C]1[C][C]=[C][C]([C])[C]1;95.0492:[C][C]C([C])=[C][C]=O;95.0865:[C]([C][C])C([C])([C])[C];97.1022:[C]([C])C([C])([C])[C][C];107.0859:[C]1[C][C][C]([C])[C][C]1[C];111.0827:[C][C][C][C]([C])[C][C]=O;121.1013:[C]1[C][C][C]([C])[C]([C])[C]1[C];123.1178:[C]1[C][C][C]([C])[C]C1([C])[C];125.0952:[C]([C][C][C][O])[C][C]([C])[C];133.1007:[C]1[C][C]=[C]C([C])([C][C][C])[C]1;135.08:[C]1[C]C([C])=C([C]=O)[C]([C])[C]1;136.1213:[C]([C])[C]1[C]([C])[C][C][C][C]1[C];137.0939:[C]1[C]C([C])=C([C]=O)[C]([C])[C]1;159.1169:[C]1[C][C]=[C]C2([C])[C][C][C][C]([C])[C]12;160.1199:[C]1[C][C]=[C]C2([C])[C][C][C][C]([C])[C]12;161.0953:[C]1[C]C([C])=C([C]=O)C([C])([C][C])[C]1;173.1335:[C]1[C]C([C])=[C]C2([C])[C][C][C][C]([C])[C]12;174.1391:[C]1[C]C([C])=[C]C2([C])[C][C][C][C]([C])[C]12;175.1121:[C]1[C]C([C])=C([C]=O)C([C])([C][C][C])[C]1;175.1487:[C]1[C][C]=[C]C2([C])[C][C][C]C([C])([C])[C]12;177.1282:[C]1[C]C([C])=C([C]=O)C([C])([C][C][C])[C]1;193.1595:[C]1[C]C([C][O])=[C]C2([C])[C][C][C][C]([C])[C]12;200.1528:[C]1[C]C([C])=C([C])C2([C])[C][C][C]C([C])([C])[C]12;201.1633:[C]1[C]C([C])=C([C])C2([C])[C][C][C]C([C])([C])[C]12;217.1594:[C]1[C]C([C])=C([C]=O)C2([C])[C][C][C]C([C])([C])[C]12 234.161979944 CNP0247063 C15H22O2 43.0179:[C2H2O]+H+;81.0702:[C6H9]+;91.0546:[C7H8-H]+;92.0576:[C7H8]+;93.0707:[C7H8]+H+;95.0492:[C6H6O]+H+;95.0865:[C7H13-2H]+;97.1022:[C7H13]+;107.0859:[C8H13-2H]+;111.0827:[C7H9O+H]+H+;121.1013:[C9H15-2H]+;123.1178:[C9H16-H]+;125.0952:[C8H13O]+;133.1007:[C10H14-H]+;135.08:[C9H10O]+H+;136.1213:[C10H17-H]+;137.0939:[C9H10O+2H]+H+;159.1169:[C12H17-2H]+;160.1199:[C12H17-H]+;161.0953:[C11H14O-H]+;173.1335:[C13H19-2H]+;174.1391:[C13H19-H]+;175.1121:[C12H16O-H]+;175.1487:[C13H20-H]+;177.1282:[C12H16O]+H+;193.1595:[C13H19O+H]+H+;200.1528:[C15H22-2H]+;201.1633:[C15H22-H]+;217.1594:[C15H22O-H]+ UHFFFAOYSA MEGPFBRAROUGQD 378.4539301408206 43.0179_37.3;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;107.0859_233.1;111.0827_32.6;121.1013_46.0;123.1178_86.6;125.0952_73.3;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;159.1169_999.0;160.1199_159.8;161.0953_32.6;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;200.1528_32.0;201.1633_30.0;217.1594_50.0 29 63 722 722_CNP0247063 0.7625071523176141 0.5161140263878716 InChI=1S/C15H22O2/c1-14(2)7-4-8-15(3)11-9-17-13(16)10(11)5-6-12(14)15/h12H,4-9H2,1-3H3 1439.0;1656.0;1492.0;1392.0;1392.0;1416.0;1592.0;1044.0;1244.0;1668.0;1244.0;796.0;1768.0;1492.0;1416.0;1144.0;1616.0;1244.0;1144.0;1516.0;1256.0;1156.0;1516.0;796.0;1416.0;1156.0;1663.0;1563.0;820.0 2 43.0179:O([C])[C];81.0702:[C][C][C][C]([C])[C];91.0546:[C]1[C][C]=[C][C]([C])[C]1;92.0576:[C]1[C][C]=[C][C]([C])[C]1;93.0707:[C]1[C][C]=[C][C]([C])[C]1;95.0492:[C][C]C(=[C][C])[C]=O;95.0865:[C]([C][C])C([C])([C])[C];97.1022:[C]([C])C([C])([C])[C][C];107.0859:[C]1[C][C][C]([C])[C][C]1[C];111.0827:[C][C][C][C]([C])[C][C][O];121.1013:[C]1[C][C][C]([C])[C]([C])[C]1[C];123.1178:[C]1[C][C][C]([C])[C]C1([C])[C];125.0952:[C]([C][C][C]=O)[C][C]([C])[C];133.1007:[C]1[C][C]=[C]C([C])([C][C][C])[C]1;135.08:[C]1[C]C(=C([C])[C]([C])[C]1)[C]=O;136.1213:[C]([C])[C]1[C]([C])[C][C][C][C]1[C];137.0939:[C]1[C]C(=C([C])[C]([C])[C]1)[C]=O;159.1169:[C]1[C][C]=[C]C2([C])[C][C][C][C]([C])[C]12;160.1199:[C]1[C][C]=[C]C2([C])[C][C][C][C]([C])[C]12;161.0953:[C]1[C]C(=C([C])C([C])([C][C])[C]1)[C]=O;173.1335:[C]1[C][C]=C([C])C2([C])[C][C][C][C]([C])[C]12;174.1391:[C]1[C][C]=C([C])C2([C])[C][C][C][C]([C])[C]12;175.1121:[C]1[C]C(=C([C])C([C])([C][C][C])[C]1)[C]=O;175.1487:[C]1[C][C]=[C]C2([C])[C][C][C]C([C])([C])[C]12;177.1282:[C]1[C]C(=C([C])C([C])([C][C][C])[C]1)[C]=O;193.1595:[C]1[C][C]=C([C][O])C2([C])[C][C][C][C]([C])[C]12;200.1528:[C]1[C]C(=C([C])C2([C])[C][C][C]C([C])([C])[C]12)[C];201.1633:[C]1[C]C(=C([C])C2([C])[C][C][C]C([C])([C])[C]12)[C];217.1594:[C]1[C]C(=C([C])C2([C])[C][C][C]C([C])([C])[C]12)[C]=O 234.161979944 CNP0240386 C15H22O2 43.0179:[C2H2O]+H+;81.0702:[C6H9]+;91.0546:[C7H8-H]+;92.0576:[C7H8]+;93.0707:[C7H8]+H+;95.0492:[C6H6O]+H+;95.0865:[C7H13-2H]+;97.1022:[C7H13]+;107.0859:[C8H13-2H]+;111.0827:[C7H11O]+;121.1013:[C9H15-2H]+;123.1178:[C9H16-H]+;125.0952:[C8H11O+H]+H+;133.1007:[C10H14-H]+;135.08:[C9H10O]+H+;136.1213:[C10H17-H]+;137.0939:[C9H10O+2H]+H+;159.1169:[C12H17-2H]+;160.1199:[C12H17-H]+;161.0953:[C11H14O-H]+;173.1335:[C13H19-2H]+;174.1391:[C13H19-H]+;175.1121:[C12H16O-H]+;175.1487:[C13H20-H]+;177.1282:[C12H16O]+H+;193.1595:[C13H19O+H]+H+;200.1528:[C15H22-2H]+;201.1633:[C15H22-H]+;217.1594:[C15H22O-H]+ UHFFFAOYSA ZERYGJQXPPRRCW 378.3399724985783 43.0179_37.3;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;107.0859_233.1;111.0827_32.6;121.1013_46.0;123.1178_86.6;125.0952_73.3;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;159.1169_999.0;160.1199_159.8;161.0953_32.6;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;200.1528_32.0;201.1633_30.0;217.1594_50.0 29 63 722 722_CNP0240386 0.7624302850437165 0.5125640759458665 InChI=1S/C15H22O2/c1-11(2)9-14(16)10-15(4,17)13-7-5-12(3)6-8-13/h5-9,14,16-17H,10H2,1-4H3 796.0;696.0;896.0;708.0;348.0;348.0;448.0;1572.0;1772.0;1672.0;908.0;708.0;808.0;708.0;908.0;808.0;708.0;908.0;348.0;448.0;708.0;972.0;1172.0;1784.0;720.0;820.0;920.0;360.0 2 43.0179:[C]([C])[O];59.0481:[C]([C])([C])[O];79.055:[c]1[c][c][c][c][c]1;81.0702:C([C])([C])=[C][C][C];91.0546:[c]1[c]c([C])[c][c][c]1;92.0576:[c]1[c]c([C])[c][c][c]1;93.0707:[c]1[c]c([C])[c][c][c]1;95.0492:[c]([c])c([c])[C]([C])[O];106.0406:[c]([c])c([c][c])[C]([C])[O];111.0827:[c]([c])c([c])C([C])([C])[O];115.054:[c]1[c]c([C])[c][c]c1[C][C];117.0696:[c]1[c]c([C])[c][c]c1[C][C];119.0852:[c]1[c]c([C])[c][c]c1[C][C];125.0952:C([C])([C])=[C][C][C][C]([C])[O];128.0619:[c]1[c]c([C])[c][c]c1[C]([C])[C];129.0699:[c]1[c]c([C])[c][c]c1[C]([C])[C];131.0851:[c]1[c]c([C])[c][c]c1[C]([C])[C];133.1007:[c]1[c]c([C])[c][c]c1[C]([C])[C];135.08:[c]1[c]c([C])[c][c]c1[C]([C])[O];137.0939:[c]1[c]c([C])[c][c]c1[C]([C])[O];161.0953:[c]1[c]c([C])[c][c]c1C([C])([C][C])[O];175.1121:[c]1[c]c([C])[c][c]c1C([C])([C][C][C])[O];177.1282:[c]1[c]c([C])[c][c]c1C([C])([C][C][C])[O];193.1595:[c]([c][c][C])[c]C([C])([C][C][C]=C([C])[C])[O];199.1477:[c]1[c]c([C])[c][c]c1[C]([C])[C][C][C]=C([C])[C];200.1528:[c]1[c]c([C])[c][c]c1[C]([C])[C][C][C]=C([C])[C];201.1633:[c]1[c]c([C])[c][c]c1[C]([C])[C][C][C]=C([C])[C];217.1594:[c]1[c]c([C])[c][c]c1C([C])([C][C][C]=C([C])[C])[O] 234.161979944 CNP0268359 C15H22O2 43.0179:[C2H4O-H]+;59.0481:[C3H6O]+H+;79.055:[C6H4+2H]+H+;81.0702:[C6H9]+;91.0546:[C7H7]+;92.0576:[C7H7]+H+;93.0707:[C7H7+H]+H+;95.0492:[C6H7O]+;106.0406:[C7H8O-2H]+;111.0827:[C7H9O+H]+H+;115.054:[C9H9-2H]+;117.0696:[C9H9]+;119.0852:[C9H9+H]+H+;125.0952:[C8H13O]+;128.0619:[C10H10-2H]+;129.0699:[C10H10-H]+;131.0851:[C10H10]+H+;133.1007:[C10H10+2H]+H+;135.08:[C9H11O]+;137.0939:[C9H11O+H]+H+;161.0953:[C11H13O]+;175.1121:[C12H14O]+H+;177.1282:[C12H14O+2H]+H+;193.1595:[C13H18O+2H]+H+;199.1477:[C15H18]+H+;200.1528:[C15H18+H]+H+;201.1633:[C15H18+2H]+H+;217.1594:[C15H20O]+H+ UHFFFAOYSA LWSUCBOVPPLFKU 375.7376635437153 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;106.0406_27.3;111.0827_32.6;115.054_79.9;117.0696_86.6;119.0852_193.1;125.0952_73.3;128.0619_51.3;129.0699_133.2;131.0851_93.2;133.1007_126.5;135.08_34.6;137.0939_28.6;161.0953_32.6;175.1121_36.0;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 28 63 722 722_CNP0268359 0.7661125077249636 0.5074568167580981 InChI=1S/C15H22O2/c1-14(2)7-4-8-15(3)11-9-17-13(16)10(11)5-6-12(14)15/h5-6,10-12H,4,7-9H2,1-3H3 1404.0;1392.0;1492.0;1392.0;1392.0;1416.0;1392.0;1308.0;1244.0;1504.0;1408.0;796.0;1244.0;1416.0;1044.0;1404.0;1244.0;1144.0;1516.0;1256.0;1156.0;1516.0;796.0;1416.0;1156.0;1663.0;1563.0;820.0 2 43.0179:[C][C][O];81.0702:[C](=[C])[C][C]([C])[C];91.0546:[C]1=[C][C][C][C]([C])[C]1;92.0576:[C]1=[C][C][C][C]([C])[C]1;93.0707:[C]1=[C][C][C][C]([C])[C]1;95.0492:[C]=[C][C]([C][C])[C]=O;95.0865:[C](=[C])[C]C([C])([C])[C];97.1022:[C]([C])C([C])([C])[C][C];107.0859:[C]1[C][C][C]([C])[C][C]1[C];111.0827:[C][C][C][C]([C])[C][C][O];121.1013:[C]1[C][C][C]([C])[C]([C])[C]1[C];123.1178:[C]1[C][C][C]([C])[C]C1([C])[C];133.1007:[C](=[C])[C]1[C]([C])[C][C][C][C]1[C];135.08:[C]1=[C][C]([C]([C])[C]([C])[C]1)[C]=O;136.1213:[C](=[C])[C]1[C]([C])[C][C][C][C]1[C];137.0939:[C](=[C][C][C]=O)[C]C([C])([C])[C];159.1169:[C]1=[C][C][C]C2([C])[C][C][C][C]([C])[C]12;160.1199:[C]1=[C][C][C]C2([C])[C][C][C][C]([C])[C]12;161.0953:[C]1=[C][C]([C]([C])C([C])([C][C])[C]1)[C]=O;173.1335:[C]1=[C][C][C]([C])C2([C])[C][C][C][C]([C])[C]12;174.1391:[C]1=[C][C][C]([C])C2([C])[C][C][C][C]([C])[C]12;175.1121:[C]1=[C][C]([C]([C])C([C])([C][C][C])[C]1)[C]=O;175.1487:[C]1=[C][C][C]C2([C])[C][C][C]C([C])([C])[C]12;177.1282:[C]1=[C][C]([C]([C])C([C])([C][C][C])[C]1)[C]=O;193.1595:[C]1=[C][C][C]([C][O])C2([C])[C][C][C][C]([C])[C]12;200.1528:[C]1=[C][C]([C]([C])C2([C])[C][C][C]C([C])([C])[C]12)[C];201.1633:[C]1=[C][C]([C]([C])C2([C])[C][C][C]C([C])([C])[C]12)[C];217.1594:[C]1=[C][C]([C]([C])C2([C])[C][C][C]C([C])([C])[C]12)[C]=O 234.161979944 CNP0350513 C15H22O2 43.0179:[C2H3O]+;81.0702:[C6H9]+;91.0546:[C7H8-H]+;92.0576:[C7H8]+;93.0707:[C7H8]+H+;95.0492:[C6H6O]+H+;95.0865:[C7H11]+;97.1022:[C7H12]+H+;107.0859:[C8H13-2H]+;111.0827:[C7H12O-H]+;121.1013:[C9H14-H]+;123.1178:[C9H16-H]+;133.1007:[C10H15-2H]+;135.08:[C9H10O]+H+;136.1213:[C10H15]+H+;137.0939:[C9H12O]+H+;159.1169:[C12H17-2H]+;160.1199:[C12H17-H]+;161.0953:[C11H14O-H]+;173.1335:[C13H19-2H]+;174.1391:[C13H19-H]+;175.1121:[C12H16O-H]+;175.1487:[C13H20-H]+;177.1282:[C12H16O]+H+;193.1595:[C13H19O+H]+H+;200.1528:[C15H22-2H]+;201.1633:[C15H22-H]+;217.1594:[C15H22O-H]+ UHFFFAOYSA LWPYNNASMDSKKZ 371.99376161148746 43.0179_37.3;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;107.0859_233.1;111.0827_32.6;121.1013_46.0;123.1178_86.6;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;159.1169_999.0;160.1199_159.8;161.0953_32.6;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;200.1528_32.0;201.1633_30.0;217.1594_50.0 28 63 722 722_CNP0350513 0.7580635925815298 0.5058645302655842 InChI=1S/C15H22O2/c1-14(2)7-4-8-15(3)11-9-17-13(16)10(11)5-6-12(14)15/h5,11-12H,4,6-9H2,1-3H3 1404.0;1492.0;1492.0;1392.0;1392.0;1416.0;1392.0;1044.0;1244.0;1504.0;1244.0;796.0;1492.0;1416.0;1308.0;1404.0;1244.0;1144.0;1516.0;1256.0;1156.0;1516.0;796.0;1416.0;1156.0;1663.0;1563.0;820.0 2 43.0179:[C][C][O];81.0702:[C][C][C][C]([C])[C];91.0546:[C]1[C]=[C][C][C]([C])[C]1;92.0576:[C]1[C]=[C][C][C]([C])[C]1;93.0707:[C]1[C]=[C][C][C]([C])[C]1;95.0492:[C][C]=C([C][C])[C]=O;95.0865:[C]([C]=[C])[C][C]([C])[C];97.1022:[C]([C])C([C])([C])[C][C];107.0859:[C]1[C][C][C]([C])[C][C]1[C];111.0827:[C][C][C][C]([C])[C][C][O];121.1013:[C]1[C][C][C]([C])[C]([C])[C]1[C];123.1178:[C]1[C][C][C]([C])[C]C1([C])[C];133.1007:[C]1[C]=[C][C]C([C])([C][C][C])[C]1;135.08:[C]1[C]=C([C]([C])[C]([C])[C]1)[C]=O;136.1213:[C]([C])[C]1[C]([C])[C][C][C][C]1[C];137.0939:[C]([C]=[C][C]=O)[C]C([C])([C])[C];159.1169:[C]1[C]=[C][C]C2([C])[C][C][C][C]([C])[C]12;160.1199:[C]1[C]=[C][C]C2([C])[C][C][C][C]([C])[C]12;161.0953:[C]1[C]=C([C]([C])C([C])([C][C])[C]1)[C]=O;173.1335:[C]1[C]=[C][C]([C])C2([C])[C][C][C][C]([C])[C]12;174.1391:[C]1[C]=[C][C]([C])C2([C])[C][C][C][C]([C])[C]12;175.1121:[C]1[C]=C([C]([C])C([C])([C][C][C])[C]1)[C]=O;175.1487:[C]1[C]=[C][C]C2([C])[C][C][C]C([C])([C])[C]12;177.1282:[C]1[C]=C([C]([C])C([C])([C][C][C])[C]1)[C]=O;193.1595:[C]1[C]=[C][C]([C][O])C2([C])[C][C][C][C]([C])[C]12;200.1528:[C]1[C]=C([C]([C])C2([C])[C][C][C]C([C])([C])[C]12)[C];201.1633:[C]1[C]=C([C]([C])C2([C])[C][C][C]C([C])([C])[C]12)[C];217.1594:[C]1[C]=C([C]([C])C2([C])[C][C][C]C([C])([C])[C]12)[C]=O 234.161979944 CNP0327606 C15H22O2 43.0179:[C2H3O]+;81.0702:[C6H10-H]+;91.0546:[C7H8-H]+;92.0576:[C7H8]+;93.0707:[C7H8]+H+;95.0492:[C6H6O]+H+;95.0865:[C7H10]+H+;97.1022:[C7H13]+;107.0859:[C8H13-2H]+;111.0827:[C7H12O-H]+;121.1013:[C9H15-2H]+;123.1178:[C9H16-H]+;133.1007:[C10H14-H]+;135.08:[C9H10O]+H+;136.1213:[C10H16]+;137.0939:[C9H12O]+H+;159.1169:[C12H17-2H]+;160.1199:[C12H17-H]+;161.0953:[C11H14O-H]+;173.1335:[C13H19-2H]+;174.1391:[C13H19-H]+;175.1121:[C12H16O-H]+;175.1487:[C13H20-H]+;177.1282:[C12H16O]+H+;193.1595:[C13H19O+H]+H+;200.1528:[C15H22-2H]+;201.1633:[C15H22-H]+;217.1594:[C15H22O-H]+ UHFFFAOYSA UMUMRNRVJNFLPT 370.8265280216473 43.0179_37.3;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;107.0859_233.1;111.0827_32.6;121.1013_46.0;123.1178_86.6;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;159.1169_999.0;160.1199_159.8;161.0953_32.6;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;200.1528_32.0;201.1633_30.0;217.1594_50.0 28 63 722 722_CNP0327606 0.7575358982777082 0.5038108703654707 InChI=1S/C15H22O2/c1-13(2)6-9-7-14(9,3)10-5-12(16)15(4,17)11(10)8-13/h5,9,11,17H,6-8H2,1-4H3 796.0;1492.0;1392.0;1492.0;1492.0;1392.0;1244.0;1256.0;1044.0;1144.0;1156.0;1056.0;1244.0;1639.0;1756.0;796.0;1592.0;1408.0;1392.0;1392.0;1392.0;1244.0;1044.0;1056.0;1520.0;1420.0;1044.0;1320.0;1144.0;960.0;1203.0;1103.0;1103.0;360.0 2 43.0179:[C]([C])[O];59.0481:[C]([C])([C])[O];79.055:[C](=[C])C([C])([C])[C];81.0702:[C](=[C])C([C])([C])[C];91.0546:[C]1[C]C1([C])C(=[C])[C];92.0576:[C]1[C]C1([C])C(=[C])[C];93.0707:[C]1([C][C][C])[C][C]1[C];95.0492:[C]1=[C]C([C]([C])[C]1)=O;95.0865:[C]1([C][C][C])[C][C]1[C];97.1022:[C]1([C][C][C])[C][C]1[C];105.0445:[C]1=[C]C([C]([C])[C]1[C])=O;106.0406:[C]1=[C]C([C]([C])[C]1[C])=O;107.0859:[C]1([C][C]([C])[C])[C][C]1[C];111.0827:[C]1=[C][C]C([C])([C]1[C])[O];121.1013:[C]([C][C]([C])[C])C([C])([C])[C];123.1178:[C]1([C]C([C])([C])[C])[C][C]1[C];125.0952:[C](=[C][C]=O)[C][C][C]([C])[C];133.1007:[C]12[C][C]([C])[C][C][C]C2([C])[C]1;135.08:[C]1[C]C1([C])C(=[C][C]=O)[C][C];136.1213:[C]([C][C]([C])[C])C([C])([C])[C]=[C];137.0939:[C]1[C]C1([C])C(=[C])[C][C]([C])[O];145.1008:[C]12[C][C]([C])[C][C]C(=[C])C2([C])[C]1;147.1185:[C]12[C][C]([C])[C][C]C(=[C])C2([C])[C]1;161.0953:[C]1[C]C1([C])C2=[C]C([C]([C])[C]2[C])=O;173.1335:[C]12[C]C([C])([C])[C][C]([C]C2([C])[C]1)[C][C];174.1391:[C]12[C]C([C])([C])[C][C]([C]C2([C])[C]1)[C][C];175.1121:[C]12[C][C]([C])[C][C]C(=[C][C]=O)C2([C])[C]1;175.1487:[C]12[C]C([C])([C])[C][C]([C]C2([C])[C]1)[C][C];177.1282:[C]12[C][C]([C])[C][C]C(=[C][C]=O)C2([C])[C]1;193.1595:[C]12[C]C([C])([C])[C][C]([C]C2([C])[C]1)[C]([C])[O];199.1477:[C]12[C]C([C])([C])[C][C]3C(=[C][C][C]3[C])C2([C])[C]1;200.1528:[C]12[C]C([C])([C])[C][C]3C(=[C][C][C]3[C])C2([C])[C]1;201.1633:[C]12[C]C([C])([C])[C][C]3C(=[C][C][C]3[C])C2([C])[C]1;217.1594:[C]12[C]C([C])([C])[C][C]3C(=[C]C([C]3[C])=O)C2([C])[C]1 234.161979944 CNP0209332 C15H22O2 43.0179:[C2H4O-H]+;59.0481:[C3H5O+H]+H+;79.055:[C6H7]+;81.0702:[C6H7+H]+H+;91.0546:[C7H8-H]+;92.0576:[C7H8]+;93.0707:[C7H11-2H]+;95.0492:[C6H4O+2H]+H+;95.0865:[C7H11]+;97.1022:[C7H11+H]+H+;105.0445:[C7H6O-H]+;106.0406:[C7H6O]+;107.0859:[C8H13-2H]+;111.0827:[C7H8O+2H]+H+;121.1013:[C9H14-H]+;123.1178:[C9H16-H]+;125.0952:[C8H10O+2H]+H+;133.1007:[C10H14-H]+;135.08:[C9H10O]+H+;136.1213:[C10H15]+H+;137.0939:[C9H12O]+H+;145.1008:[C11H15-2H]+;147.1185:[C11H15]+;161.0953:[C11H12O]+H+;173.1335:[C13H19-2H]+;174.1391:[C13H19-H]+;175.1121:[C12H15O]+;175.1487:[C13H19]+;177.1282:[C12H15O+H]+H+;193.1595:[C13H21O]+;199.1477:[C15H20-H]+;200.1528:[C15H20]+;201.1633:[C15H20]+H+;217.1594:[C15H20O]+H+ UHFFFAOYSA RQZGCZIEUZCSMD 369.32108234413255 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0445_28.6;106.0406_27.3;107.0859_233.1;111.0827_32.6;121.1013_46.0;123.1178_86.6;125.0952_73.3;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;145.1008_36.6;147.1185_44.0;161.0953_32.6;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 34 63 722 722_CNP0209332 0.755970708268959 0.5037147636763997 InChI=1S/C15H22O2/c1-8-4-5-11-9(2)6-14-13(7-12(8)11)10(3)15(16)17-14/h9-11,13-14H,4-7H2,1-3H3 1156.0;1604.0;796.0;696.0;1244.0;1144.0;796.0;1516.0;696.0;1404.0;1244.0;796.0;1416.0;1244.0;796.0;696.0;1416.0;1504.0;1504.0;696.0;1404.0;1256.0;1056.0;1604.0;1256.0;1256.0;1156.0;1516.0;1056.0;808.0;1156.0;1663.0;1563.0;820.0 2 43.0179:[C]([C])=O;59.0481:[C]([C])([C])[O];79.055:[C]1[C]C([C])=[C][C]1;81.0702:[C]1[C]C([C])=[C][C]1;91.0546:[C]1[C][C]=[C][C]1[C][C];92.0576:[C]1[C][C]=[C][C]1[C][C];93.0707:[C]1[C]C([C])=C([C])[C]1;95.0492:[C]([C])([C][C][C])[C]=O;95.0865:[C]1[C]C([C])=C([C])[C]1;97.1022:[C]([C])[C][C]([C])[C][C];105.0697:[C]1[C][C]=C([C])[C]1[C][C];107.0859:[C]1[C]C([C])=[C][C]1[C][C];111.0827:[C]([C])([C]([C])[C][C])[C]=O;119.0852:[C]1[C][C]=C([C])[C]1[C]([C])[C];121.1013:[C]1[C]C([C])=C([C])[C]1[C][C];123.1178:[C]1[C]C([C])=C([C])[C]1[C][C];125.0952:[C]([C])[C][C][C][C]([C])[C]=O;133.1007:[C]([C])=C1[C][C][C][C][C]([C])[C]1;135.08:C([C])([C])=[C][C][C][C]([C])[C]=O;136.1213:[C]1[C]C([C])=C([C])[C]1[C]([C])[C];137.0939:C([C])([C])=[C][C][C][C]([C])[C]=O;145.1008:[C]1[C][C]=C2[C][C][C][C][C]([C])[C]12;147.1185:[C]1[C][C]=C2[C][C][C][C][C]([C])[C]12;160.1199:[C]([C])=C1[C][C]([C][C])[C][C][C]([C])[C]1;161.0953:[C]1[C][C]=C2[C][C][C]([C][C]([C])[C]12)[O];173.1335:[C]1[C][C]=C2[C][C]([C][C])[C][C][C]([C])[C]12;174.1391:[C]1[C][C]=C2[C][C]([C][C])[C][C][C]([C])[C]12;175.1121:[C]1[C]C([C])=C([C][C]([C]([C])[C]=O)[C])[C]1;175.1487:[C]1[C][C]=C2[C][C]([C][C])[C][C][C]([C])[C]12;177.1282:[C]1[C]C([C])=C2[C][C][C]([C][C]([C])[C]12)[O];193.1595:[C]1[C][C]=C2[C][C]([C][C])[C]([C][C]([C])[C]12)[O];200.1528:[C]1[C]C([C])=C2[C][C]([C]([C])[C])[C][C][C]([C])[C]12;201.1633:[C]1[C]C([C])=C2[C][C]([C]([C])[C])[C][C][C]([C])[C]12;217.1594:[C]1[C]C([C])=C2[C][C]([C]([C])[C]=O)[C][C][C]([C])[C]12 234.161979944 CNP0267303 C15H22O2 43.0179:[C2HO+H]+H+;59.0481:[C3H4O+2H]+H+;79.055:[C6H8-H]+;81.0702:[C6H8]+H+;91.0546:[C7H9-2H]+;92.0576:[C7H9-H]+;93.0707:[C7H10-H]+;95.0492:[C6H8O-H]+;95.0865:[C7H10]+H+;97.1022:[C7H12]+H+;105.0697:[C8H11-2H]+;107.0859:[C8H12-H]+;111.0827:[C7H10O]+H+;119.0852:[C9H13-2H]+;121.1013:[C9H14-H]+;123.1178:[C9H14]+H+;125.0952:[C8H12O]+H+;133.1007:[C10H14-H]+;135.08:[C9H12O-H]+;136.1213:[C10H16]+;137.0939:[C9H12O]+H+;145.1008:[C11H15-2H]+;147.1185:[C11H15]+;160.1199:[C12H18-2H]+;161.0953:[C11H15O-2H]+;173.1335:[C13H19-2H]+;174.1391:[C13H19-H]+;175.1121:[C12H16O-H]+;175.1487:[C13H19]+;177.1282:[C12H18O-H]+;193.1595:[C13H19O+H]+H+;200.1528:[C15H22-2H]+;201.1633:[C15H22-H]+;217.1594:[C15H22O-H]+ UHFFFAOYSA QAOTVNIYGMUCEE 369.250630854266 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0697_93.2;107.0859_233.1;111.0827_32.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;145.1008_36.6;147.1185_44.0;160.1199_159.8;161.0953_32.6;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;200.1528_32.0;201.1633_30.0;217.1594_50.0 34 63 722 722_CNP0267303 0.7553794531430661 0.5027890330824066 InChI=1S/C15H22O2/c1-10-5-4-6-11(2)9-14-13(8-7-10)12(3)15(16)17-14/h9,12-14H,1,4-8H2,2-3H3 1156.0;1651.0;1408.0;796.0;1244.0;1144.0;1044.0;1504.0;796.0;696.0;1244.0;796.0;1404.0;1244.0;796.0;696.0;1404.0;1504.0;1504.0;696.0;1404.0;1256.0;1056.0;1604.0;1256.0;1256.0;1156.0;1516.0;1056.0;808.0;1156.0;1663.0;1563.0;820.0 2 43.0179:[C]([C])=O;59.0481:[C]([C])[C][O];79.055:[C]([C][C][C])[C]=[C];81.0702:[C]([C])C(=[C])[C][C];91.0546:[C]([C][C][C]=[C])[C]=[C];92.0576:[C]([C][C][C]=[C])[C]=[C];93.0707:[C]([C][C][C]=[C])[C]=[C];95.0492:C([C])([C])=[C][C]([C])[O];95.0865:[C]([C][C])C(=[C])[C][C];97.1022:[C]([C][C])C(=[C])[C][C];105.0697:[C]([C][C][C]=[C])C(=[C])[C];107.0859:[C]([C][C]C([C])=[C])[C]=[C];111.0827:[C]([C])C([C])=[C][C]([C])[O];119.0852:[C]([C][C][C]=[C])C(=[C])[C][C];121.1013:[C]([C][C]C([C])=[C])C(=[C])[C];123.1178:[C]([C][C]C([C])=[C])C(=[C])[C];125.0952:[C]([C])C([C])=[C][C]([C][C])[O];133.1007:[C]([C]C(=[C])[C])[C][C][C]=[C][C];135.08:[C]([C][C]=[C])[C][C]([C]=[C][C])[O];136.1213:[C]([C][C]C([C])=[C])C(=[C])[C][C];137.0939:[C]([C]C(=[C])[C])[C][C]([C])[C]=O;145.1008:[C]1[C][C][C]=[C][C][C][C][C]C1=[C];147.1185:[C]1[C][C][C]=[C][C][C][C][C]C1=[C];160.1199:[C]([C]C(=[C])[C])[C]([C][C])[C][C]=[C][C];161.0953:[C]1[C][C][C]=[C][C]([C][C][C]C1=[C])[O];173.1335:[C]1[C][C][C]=[C][C][C]([C][C]C1=[C])[C][C];174.1391:[C]1[C][C][C]=[C][C][C]([C][C]C1=[C])[C][C];175.1121:[C]([C][C]=[C])[C]([C]([C])[C]=O)[C][C]=[C][C];175.1487:[C]1[C][C][C]=[C][C][C]([C][C]C1=[C])[C][C];177.1282:[C]1[C][C]C([C])=[C][C]([C][C][C]C1=[C])[O];193.1595:[C]1[C][C][C]=[C][C]([C]([C][C]C1=[C])[C][C])[O];200.1528:[C]1[C][C]C([C])=[C][C][C]([C][C]C1=[C])[C]([C])[C];201.1633:[C]1[C][C]C([C])=[C][C][C]([C][C]C1=[C])[C]([C])[C];217.1594:[C]1[C][C]C([C])=[C][C][C]([C][C]C1=[C])[C]([C])[C]=O 234.161979944 CNP0075362 C15H22O2 43.0179:[C2HO+H]+H+;59.0481:[C3H4O+2H]+H+;79.055:[C6H8-H]+;81.0702:[C6H10-H]+;91.0546:[C7H9-2H]+;92.0576:[C7H9-H]+;93.0707:[C7H9]+;95.0492:[C6H8O-H]+;95.0865:[C7H12-H]+;97.1022:[C7H12]+H+;105.0697:[C8H11-2H]+;107.0859:[C8H12-H]+;111.0827:[C7H10O]+H+;119.0852:[C9H13-2H]+;121.1013:[C9H14-H]+;123.1178:[C9H14]+H+;125.0952:[C8H12O]+H+;133.1007:[C10H14-H]+;135.08:[C9H12O-H]+;136.1213:[C10H16]+;137.0939:[C9H13O]+;145.1008:[C11H15-2H]+;147.1185:[C11H15]+;160.1199:[C12H18-2H]+;161.0953:[C11H15O-2H]+;173.1335:[C13H19-2H]+;174.1391:[C13H19-H]+;175.1121:[C12H16O-H]+;175.1487:[C13H19]+;177.1282:[C12H18O-H]+;193.1595:[C13H19O+H]+H+;200.1528:[C15H22-2H]+;201.1633:[C15H22-H]+;217.1594:[C15H22O-H]+ UHFFFAOYSA UZVSMYIAXFVOFU 368.5720194049248 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0697_93.2;107.0859_233.1;111.0827_32.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;145.1008_36.6;147.1185_44.0;160.1199_159.8;161.0953_32.6;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;200.1528_32.0;201.1633_30.0;217.1594_50.0 34 63 722 722_CNP0075362 0.7551030900731304 0.5018695138172938 InChI=1S/C15H22O2/c1-9-5-7-13-11(3)14(8-6-10(2)16)17-12(4)15(9)13/h6,8-9,12-13,15H,5,7H2,1-4H3 348.0;1504.0;1856.0;796.0;1551.0;1451.0;1256.0;1156.0;1056.0;1056.0;1651.0;1868.0;1056.0;1256.0;1056.0;1156.0;808.0;1420.0;1044.0;1072.0;1044.0;1256.0;1056.0;1532.0;1160.0;1268.0;1168.0;796.0;1068.0;696.0;448.0;1663.0;1563.0;820.0 2 43.0179:[C]([C])=O;59.0481:[C]([C])([C])[O];79.055:[C]([C])[C][C][C][C];81.0702:[C]1[C][C]([C])[C][C]1;91.0546:[C](=[C][C][C])[C]=[C][C];92.0576:[C](=[C][C][C])[C]=[C][C];93.0707:[C]1[C][C][C]([C][C])[C]1;95.0492:[C](=[C][C]=O)[C]=[C][C];95.0865:[C]1[C][C][C]([C][C])[C]1;97.1022:[C][C][C]([C])[C][C][C];106.0406:[C](=[C][C][C])C(=[C][C])[O];107.0859:[C]([C])[C]([C][C])[C][C][C];111.0827:[C]1[C][C][C]([C]([C])[O])[C]1;119.0852:[C]1[C][C]([C])[C][C]1C([C])=[C];121.1013:[C]1[C][C]([C])[C][C]1C([C])=[C];123.1178:[C]1[C][C]([C])[C][C]1C([C])=[C];125.0952:[C]1[C][C]([C])[C]([C]([C])[O])[C]1;133.1007:[C]1[C][C]([C])[C][C]1C([C])=[C][C];135.08:[C](=[C])C1=C([C])[C][C][C]([C])O1;136.1213:[C]1[C][C]([C])[C]([C][C])[C]1[C][C];137.0939:[C]([C])[C]1[C]([C])O[C]=C([C])[C]1;145.1008:[C]1[C][C]([C])[C][C]1C([C])=[C][C]=[C];147.1185:[C]1[C][C]([C])[C][C]1C([C])=[C][C]=[C];160.1199:[C]1[C][C]([C])[C]([C][C])[C]1C([C])=[C][C];161.0953:[C]1[C][C][C]2[C]([C])OC([C])=C([C])[C]12;173.1335:[C]1[C][C]([C])[C]([C][C])[C]1C([C])=[C][C]=[C];174.1391:[C]1[C][C]([C])[C]([C][C])[C]1C([C])=[C][C]=[C];175.1121:[C]1[C][C][C]2[C]([C])OC([C]=[C])=C([C])[C]12;175.1487:[C]1[C][C]([C])[C]([C][C])[C]1C([C])=[C][C]=[C];177.1282:[C]1[C][C][C]2[C]([C])OC([C]=[C])=C([C])[C]12;193.1595:[C]1[C][C]([C])[C]2[C]([C])OC([C]=[C])=C([C])[C]12;200.1528:[C]1[C][C]([C])[C]([C][C])[C]1C([C])=[C][C]=[C][C][C];201.1633:[C]1[C][C]([C])[C]([C][C])[C]1C([C])=[C][C]=[C][C][C];217.1594:[C]1[C][C]([C])[C]([C][C])[C]1C([C])=[C][C]=[C]C([C])=O 234.161979944 CNP0277513 C15H22O2 43.0179:[C2H3O]+;59.0481:[C3H5O+H]+H+;79.055:[C6H9-2H]+;81.0702:[C6H10-H]+;91.0546:[C7H8-H]+;92.0576:[C7H8]+;93.0707:[C7H11-2H]+;95.0492:[C6H5O+H]+H+;95.0865:[C7H11]+;97.1022:[C7H13]+;106.0406:[C7H8O-2H]+;107.0859:[C8H13-2H]+;111.0827:[C7H11O]+;119.0852:[C9H13-2H]+;121.1013:[C9H13]+;123.1178:[C9H13+H]+H+;125.0952:[C8H14O-H]+;133.1007:[C10H14-H]+;135.08:[C9H11O]+;136.1213:[C10H17-H]+;137.0939:[C9H13O]+;145.1008:[C11H15-2H]+;147.1185:[C11H15]+;160.1199:[C12H18-2H]+;161.0953:[C11H15O-2H]+;173.1335:[C13H19-2H]+;174.1391:[C13H19-H]+;175.1121:[C12H16O-H]+;175.1487:[C13H19]+;177.1282:[C12H16O]+H+;193.1595:[C13H19O+H]+H+;200.1528:[C15H22-2H]+;201.1633:[C15H22-H]+;217.1594:[C15H22O-H]+ UHFFFAOYSA SRSZWWZBWAHJNN 367.8979612013346 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;106.0406_27.3;107.0859_233.1;111.0827_32.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;145.1008_36.6;147.1185_44.0;160.1199_159.8;161.0953_32.6;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;200.1528_32.0;201.1633_30.0;217.1594_50.0 34 63 722 722_CNP0277513 0.7555108241766728 0.5017161878332668 InChI=1S/C15H22O2/c1-10-6-5-7-11(2)13-12(9-8-10)15(3,4)14(16)17-13/h6,12-13H,2,5,7-9H2,1,3-4H3 1404.0;1604.0;1044.0;796.0;1244.0;1144.0;796.0;1504.0;696.0;696.0;1244.0;796.0;1404.0;1504.0;796.0;696.0;1404.0;1256.0;1056.0;1504.0;1044.0;1404.0;808.0;1604.0;1880.0;1256.0;1156.0;1539.0;1056.0;1439.0;1156.0;1663.0;1563.0;820.0 2 43.0179:[C]([C])[O];59.0481:[C]([C])[C][O];79.055:[C]([C][C][C]=[C])=[C];81.0702:[C]([C])=C([C])[C][C];91.0546:[C]([C][C][C]=[C])=[C][C];92.0576:[C]([C][C][C]=[C])=[C][C];93.0707:[C]([C][C][C]=[C])=[C][C];95.0492:[C]([C])C(=[C])[C]([C])[O];95.0865:[C]([C][C][C]=[C])=[C][C];97.1022:[C]([C][C])=C([C])[C][C];105.0697:[C]([C][C][C]=[C])=[C][C][C];107.0859:[C]([C][C][C]=[C])=C([C])[C];111.0827:[C]([C])C(=[C])[C]([C][C])[O];119.0852:[C]([C]C([C])=[C])[C][C][C]=[C];121.1013:[C]([C][C][C]=[C])=C([C])[C][C];123.1178:[C]([C][C][C]=[C])=C([C])[C][C];125.0952:[C]([C])C(=[C])[C]([C][C][C])[O];131.0851:[C]=1[C][C]C(=[C])[C][C][C][C][C]1;133.1007:[C]=1[C][C]C(=[C])[C][C][C][C][C]1;135.08:[C]([C]C([C])=[C])[C][C]([C]=[C])[O];136.1213:[C]([C][C][C]=[C])=C([C])[C][C][C];137.0939:[C]([C]C([C])=[C])[C][C]([C]=[C])[O];147.1185:[C]=1[C][C]C(=[C])[C][C][C][C]C1[C];160.1199:[C]([C]C([C])=[C])[C]([C][C]=[C])[C]([C])[C];161.0953:[C][C][C]C(=[C])[C][C]C([C])([C])[C]=O;173.1335:[C]=1[C][C]C(=[C])[C][C]([C][C][C]1)[C]([C])[C];174.1391:[C]=1[C][C]C(=[C])[C][C]([C][C][C]1)[C]([C])[C];175.1121:[C]=1[C][C]C(=[C])[C]([C][C][C]C1[C])O[C];175.1487:[C]=1[C][C]C(=[C])[C][C]([C][C][C]1)[C]([C])[C];177.1282:[C]=1[C][C]C(=[C])[C]([C][C][C]C1[C])O[C];193.1595:[C]=1[C][C]C(=[C])[C]([C]([C][C][C]1)[C]([C])[C])[O];200.1528:[C]=1[C][C]C(=[C])[C][C]([C][C]C1[C])C([C])([C])[C];201.1633:[C]=1[C][C]C(=[C])[C][C]([C][C]C1[C])C([C])([C])[C];217.1594:[C]=1[C][C]C(=[C])[C][C]([C][C]C1[C])C([C])([C])[C]=O 234.161979944 CNP0202490 C15H22O2 43.0179:[C2H2O]+H+;59.0481:[C3H4O+2H]+H+;79.055:[C6H7]+;81.0702:[C6H10-H]+;91.0546:[C7H9-2H]+;92.0576:[C7H9-H]+;93.0707:[C7H10-H]+;95.0492:[C6H8O-H]+;95.0865:[C7H10]+H+;97.1022:[C7H12]+H+;105.0697:[C8H11-2H]+;107.0859:[C8H12-H]+;111.0827:[C7H10O]+H+;119.0852:[C9H12-H]+;121.1013:[C9H14-H]+;123.1178:[C9H14]+H+;125.0952:[C8H12O]+H+;131.0851:[C10H13-2H]+;133.1007:[C10H13]+;135.08:[C9H12O-H]+;136.1213:[C10H15]+H+;137.0939:[C9H12O]+H+;147.1185:[C11H16-H]+;160.1199:[C12H18-2H]+;161.0953:[C11H15O-2H]+;173.1335:[C13H19-2H]+;174.1391:[C13H19-H]+;175.1121:[C12H16O-H]+;175.1487:[C13H19]+;177.1282:[C12H16O]+H+;193.1595:[C13H19O+H]+H+;200.1528:[C15H22-2H]+;201.1633:[C15H22-H]+;217.1594:[C15H22O-H]+ UHFFFAOYSA BNBYFIXJHNFSPY 367.7855648206624 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0697_93.2;107.0859_233.1;111.0827_32.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;131.0851_93.2;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;147.1185_44.0;160.1199_159.8;161.0953_32.6;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;200.1528_32.0;201.1633_30.0;217.1594_50.0 34 63 722 722_CNP0202490 0.7543617380428523 0.5016267389872414 InChI=1S/C15H22O2/c1-10-5-4-6-11(2)9-14-13(8-7-10)12(3)15(16)17-14/h5,9,12-14H,4,6-8H2,1-3H3 1156.0;1651.0;1244.0;796.0;1244.0;1144.0;1044.0;1504.0;796.0;696.0;1244.0;796.0;1404.0;1244.0;796.0;696.0;1404.0;1504.0;1516.0;696.0;1404.0;1256.0;1056.0;1604.0;1256.0;1256.0;1156.0;1880.0;1056.0;808.0;1156.0;1663.0;1563.0;820.0 2 43.0179:[C]([C])=O;59.0481:[C]([C])[C][O];79.055:[C]([C][C])=[C][C][C];81.0702:[C]([C])=C([C])[C][C];91.0546:[C]([C][C]C([C])=[C])=[C];92.0576:[C]([C][C]C([C])=[C])=[C];93.0707:[C]([C][C]C([C])=[C])=[C];95.0492:C([C])([C])=[C][C]([C])[O];95.0865:[C]([C][C])=C([C])[C][C];97.1022:[C]([C][C])=C([C])[C][C];105.0697:[C]([C][C]C([C])=[C])=[C][C];107.0859:[C]([C][C]C([C])=[C])=[C][C];111.0827:[C]([C])C([C])=[C][C]([C])[O];119.0852:[C]([C][C]C([C])=[C])=[C][C][C];121.1013:[C]([C][C]C([C])=[C])=C([C])[C];123.1178:[C]([C][C]C([C])=[C])=C([C])[C];125.0952:[C]([C])C([C])=[C][C]([C][C])[O];133.1007:[C]([C]C([C])=[C])[C][C][C]=[C][C];135.08:C([C])([C])=[C][C][C][C]([C])[C]=O;136.1213:[C]([C][C]C([C])=[C])=C([C])[C][C];137.0939:[C]([C]C([C])=[C])[C][C]([C])[C]=O;145.1008:[C]=1[C][C]C([C])=[C][C][C][C][C][C]1;147.1185:[C]=1[C][C]C([C])=[C][C][C][C][C][C]1;160.1199:[C]([C]C([C])=[C])[C]([C][C])[C][C]=[C][C];161.0953:[C]=1[C][C]C([C])=[C][C]([C][C][C][C]1)[O];173.1335:[C]=1[C][C]C([C])=[C][C][C]([C][C][C]1)[C][C];174.1391:[C]=1[C][C]C([C])=[C][C][C]([C][C][C]1)[C][C];175.1121:[C]([C])=C([C])[C][C][C]([C]([C])[C]=O)[C][C];175.1487:[C]=1[C][C]C([C])=[C][C][C]([C][C][C]1)[C][C];177.1282:[C]=1[C][C]C([C])=[C][C]([C][C][C]C1[C])[O];193.1595:[C]=1[C][C]C([C])=[C][C]([C]([C][C][C]1)[C][C])[O];200.1528:[C]=1[C][C]C([C])=[C][C][C]([C][C]C1[C])[C]([C])[C];201.1633:[C]=1[C][C]C([C])=[C][C][C]([C][C]C1[C])[C]([C])[C];217.1594:[C]=1[C][C]C([C])=[C][C][C]([C][C]C1[C])[C]([C])[C]=O 234.161979944 CNP0323063 C15H22O2 43.0179:[C2HO+H]+H+;59.0481:[C3H4O+2H]+H+;79.055:[C6H9-2H]+;81.0702:[C6H10-H]+;91.0546:[C7H9-2H]+;92.0576:[C7H9-H]+;93.0707:[C7H9]+;95.0492:[C6H8O-H]+;95.0865:[C7H12-H]+;97.1022:[C7H12]+H+;105.0697:[C8H11-2H]+;107.0859:[C8H12-H]+;111.0827:[C7H10O]+H+;119.0852:[C9H13-2H]+;121.1013:[C9H14-H]+;123.1178:[C9H14]+H+;125.0952:[C8H12O]+H+;133.1007:[C10H14-H]+;135.08:[C9H12O-H]+;136.1213:[C10H16]+;137.0939:[C9H13O]+;145.1008:[C11H15-2H]+;147.1185:[C11H15]+;160.1199:[C12H18-2H]+;161.0953:[C11H15O-2H]+;173.1335:[C13H19-2H]+;174.1391:[C13H19-H]+;175.1121:[C12H17O-2H]+;175.1487:[C13H19]+;177.1282:[C12H18O-H]+;193.1595:[C13H19O+H]+H+;200.1528:[C15H22-2H]+;201.1633:[C15H22-H]+;217.1594:[C15H22O-H]+ UHFFFAOYSA OVDMFKGCVWVONO 367.7199938959928 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0697_93.2;107.0859_233.1;111.0827_32.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;145.1008_36.6;147.1185_44.0;160.1199_159.8;161.0953_32.6;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;200.1528_32.0;201.1633_30.0;217.1594_50.0 34 63 722 722_CNP0323063 0.7545158217875552 0.5013740619146556 InChI=1S/C15H22O2/c1-8-4-7-12-10(3)15(16)17-14(12)13-9(2)5-6-11(8)13/h8,10-12,14H,4-7H2,1-3H3 1156.0;1651.0;796.0;696.0;1244.0;1144.0;1044.0;1504.0;1144.0;1044.0;1244.0;796.0;1416.0;1244.0;796.0;696.0;1404.0;1504.0;1504.0;696.0;1404.0;1256.0;1056.0;1604.0;1256.0;1256.0;1156.0;1516.0;1056.0;808.0;1156.0;1663.0;1563.0;820.0 2 43.0179:[C]([C])=O;59.0481:[C]([C])[C][O];79.055:[C]1[C]C([C])=[C][C]1;81.0702:[C]1[C]C([C])=[C][C]1;91.0546:[C]1[C]C([C])=[C][C]1[C];92.0576:[C]1[C]C([C])=[C][C]1[C];93.0707:[C]1[C]C([C])=[C][C]1[C];95.0492:[C][C]C([C])=[C][C][O];95.0865:[C]1[C]C([C])=[C][C]1[C];97.1022:[C]([C])[C][C]([C])[C][C];105.0697:[C]1[C]C([C])=[C][C]1[C][C];107.0859:[C]1[C]C([C])=[C][C]1[C][C];111.0827:[C]([C])[C]([C]([C])[C]=O)[C];119.0852:[C]1[C]C([C])=[C][C]1[C][C][C];121.1013:[C]1[C]C([C])=[C][C]1[C]([C])[C];123.1178:[C]1[C]C([C])=[C][C]1[C]([C])[C];125.0952:[C]([C][C][C])[C][C]([C])[C]=O;133.1007:[C]1[C]C([C])=C([C]1)[C][C][C][C];135.08:[C]1[C]C([C])=C([C]1)[C]([C][C])[O];136.1213:[C]1[C]C([C])=[C][C]1[C]([C])[C][C];137.0939:[C]([C])[C]([C])C(=C([C])[C])[C][O];145.1008:[C]1[C]C([C])=C2[C]1[C][C][C][C][C]2;147.1185:[C]1[C]C([C])=C2[C]1[C][C][C][C][C]2;160.1199:[C]1[C]C([C])=C([C]1)[C][C]([C][C])[C][C];161.0953:[C]1[C]C([C])=C2[C]1[C][C][C][C][C]2[O];173.1335:[C]1[C]C([C])=C2[C]1[C][C][C][C]([C][C])[C]2;174.1391:[C]1[C]C([C])=C2[C]1[C][C][C][C]([C][C])[C]2;175.1121:[C]1[C]C([C])=C([C]1)[C][C]([C])[C]([C])[C]=O;175.1487:[C]1[C]C([C])=C2[C]1[C][C][C][C]([C][C])[C]2;177.1282:[C]1[C]C([C])=C2[C]1[C]([C])[C][C][C][C]2[O];193.1595:[C]1[C]C([C])=C2[C]1[C][C][C][C]([C][C])[C]2[O];200.1528:[C]1[C]C([C])=C2[C]1[C]([C])[C][C][C]([C]([C])[C])[C]2;201.1633:[C]1[C]C([C])=C2[C]1[C]([C])[C][C][C]([C]([C])[C])[C]2;217.1594:[C]1[C]C([C])=C2[C]1[C]([C])[C][C][C]([C]([C])[C]=O)[C]2 234.161979944 CNP0218881 C15H22O2 43.0179:[C2HO+H]+H+;59.0481:[C3H4O+2H]+H+;79.055:[C6H8-H]+;81.0702:[C6H8]+H+;91.0546:[C7H9-2H]+;92.0576:[C7H9-H]+;93.0707:[C7H9]+;95.0492:[C6H8O-H]+;95.0865:[C7H9+H]+H+;97.1022:[C7H13]+;105.0697:[C8H11-2H]+;107.0859:[C8H12-H]+;111.0827:[C7H10O]+H+;119.0852:[C9H13-2H]+;121.1013:[C9H14-H]+;123.1178:[C9H14]+H+;125.0952:[C8H13O]+;133.1007:[C10H14-H]+;135.08:[C9H12O-H]+;136.1213:[C10H16]+;137.0939:[C9H13O]+;145.1008:[C11H15-2H]+;147.1185:[C11H15]+;160.1199:[C12H18-2H]+;161.0953:[C11H15O-2H]+;173.1335:[C13H19-2H]+;174.1391:[C13H19-H]+;175.1121:[C12H16O-H]+;175.1487:[C13H19]+;177.1282:[C12H18O-H]+;193.1595:[C13H19O+H]+H+;200.1528:[C15H22-2H]+;201.1633:[C15H22-H]+;217.1594:[C15H22O-H]+ UHFFFAOYSA OCPXKGAHCXKMKP 367.5347677021569 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0697_93.2;107.0859_233.1;111.0827_32.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;145.1008_36.6;147.1185_44.0;160.1199_159.8;161.0953_32.6;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;200.1528_32.0;201.1633_30.0;217.1594_50.0 34 63 722 722_CNP0218881 0.7544161870717734 0.5007754750935834 InChI=1S/C15H22O2/c1-11(2)13-7-6-12(3)5-4-8-15(10-17-15)14(16)9-13/h6-7,11,13H,3-5,8-10H2,1-2H3 696.0;796.0;696.0;1244.0;1144.0;796.0;1408.0;696.0;696.0;1244.0;1244.0;1144.0;796.0;696.0;1244.0;796.0;696.0;696.0;1244.0;796.0;696.0;696.0;1244.0;1639.0;1056.0;1616.0;1068.0;1516.0;796.0;696.0;1663.0;1563.0;820.0 2 43.0179:[C]([C])=O;79.055:[C]([C])C(=[C])[C]=[C];81.0702:[C]([C])C(=[C])[C]=[C];91.0546:[C](=[C][C]=[C])[C][C][C];92.0576:[C](=[C][C]=[C])[C][C][C];93.0707:[C]([C][C])C(=[C])[C]=[C];95.0492:[C]([C][C][C]1[C]O1)[C];95.0865:[C]([C][C])C(=[C])[C]=[C];97.1022:[C](=[C])[C]([C])[C]([C])[C];105.0445:[C](=[C][C]=[C])[C][C][C]=O;105.0697:[C](=[C][C]=[C])[C]([C])[C][C];106.0406:[C](=[C][C]=[C])[C][C][C]=O;107.0859:[C](=[C][C]=[C])[C][C]([C])[C];111.0827:[C]([C][C][C]1[C]O1)[C]=[C];119.0852:[C]([C][C])C(=[C])[C]=[C][C][C];121.1013:[C](=[C]C(=[C])[C])[C][C]([C])[C];123.1178:[C](=[C]C(=[C])[C])[C][C]([C])[C];125.0952:[C](=[C])[C]([C][C]=O)[C]([C])[C];133.1007:[C]([C][C])C(=[C])[C]=[C][C][C][C];135.08:[C]([C][C][C]1[C]O1)C(=[C])[C]=[C];136.1213:[C](=[C]C(=[C])[C])[C]([C])[C]([C])[C];137.0939:[C]([C][C][C]1[C]O1)C(=[C])[C]=[C];147.1185:[C]([C][C])C(=[C])[C]=[C][C]([C])[C][C];160.1199:[C]([C])C(=[C])[C]=[C][C]([C][C])[C]([C])[C];161.0953:[C]1[C][C][C]C([C][C][C]=[C]C1=[C])=O;174.1391:[C]([C][C][C][C])C(=[C])[C]=[C][C][C]([C])[C];175.1121:[C]1[C][C][C]([C])C([C][C][C]=[C]C1=[C])=O;175.1487:[C]([C][C][C][C])C(=[C])[C]=[C][C][C]([C])[C];177.1282:[C]([C])C(=[C])[C]=[C][C]([C][C]=O)[C]([C])[C];193.1595:[C]([C][C][C]1[C]O1)C(=[C])[C]=[C][C][C]([C])[C];200.1528:[C]1[C][C][C]([C])[C][C][C]([C]=[C]C1=[C])[C]([C])[C];201.1633:[C]1[C][C][C]([C])[C][C][C]([C]=[C]C1=[C])[C]([C])[C];217.1594:[C]1[C][C][C]([C])C([C][C]([C]=[C]C1=[C])[C]([C])[C])=O 234.161979944 CNP0137542 C15H22O2 43.0179:[C2H2O]+H+;79.055:[C6H8-H]+;81.0702:[C6H8]+H+;91.0546:[C7H9-2H]+;92.0576:[C7H9-H]+;93.0707:[C7H10-H]+;95.0492:[C6H8O-H]+;95.0865:[C7H10]+H+;97.1022:[C7H12]+H+;105.0445:[C7H7O-2H]+;105.0697:[C8H11-2H]+;106.0406:[C7H7O-H]+;107.0859:[C8H12-H]+;111.0827:[C7H10O]+H+;119.0852:[C9H13-2H]+;121.1013:[C9H14-H]+;123.1178:[C9H14]+H+;125.0952:[C8H12O]+H+;133.1007:[C10H15-2H]+;135.08:[C9H12O-H]+;136.1213:[C10H16]+;137.0939:[C9H12O]+H+;147.1185:[C11H17-2H]+;160.1199:[C12H18-2H]+;161.0953:[C11H13O]+;174.1391:[C13H20-2H]+;175.1121:[C12H15O]+;175.1487:[C13H20-H]+;177.1282:[C12H18O-H]+;193.1595:[C13H20O]+H+;200.1528:[C15H22-2H]+;201.1633:[C15H22-H]+;217.1594:[C15H22O-H]+ UHFFFAOYSA VFPNKQAHPADWNP 367.0959706343705 43.0179_37.3;79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0445_28.6;105.0697_93.2;106.0406_27.3;107.0859_233.1;111.0827_32.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;147.1185_44.0;160.1199_159.8;161.0953_32.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;200.1528_32.0;201.1633_30.0;217.1594_50.0 33 63 722 722_CNP0137542 0.754733879507278 0.5000089765486753 InChI=1S/C15H22O2/c1-8-4-5-11-9(2)6-14-13(7-12(8)11)10(3)15(16)17-14/h8,10,12-14H,4-7H2,1-3H3 1156.0;1604.0;1408.0;960.0;1244.0;1144.0;1044.0;1504.0;960.0;1060.0;1244.0;796.0;1404.0;1244.0;796.0;696.0;1404.0;1504.0;1504.0;696.0;1404.0;1256.0;1056.0;1604.0;1256.0;1256.0;1156.0;1516.0;1056.0;808.0;1156.0;1663.0;1563.0;820.0 2 43.0179:[C]([C])=O;59.0481:[C]([C])([C])[O];79.055:[C]1[C][C][C]([C])[C]1;81.0702:[C]1[C][C]([C])[C][C]1;91.0546:[C]1[C][C][C]C1=[C][C];92.0576:[C]1[C][C][C]C1=[C][C];93.0707:[C]1[C][C][C]C1=[C][C];95.0492:C([C])([C][C][O])=[C][C];95.0865:[C]1[C][C]([C])[C]([C])[C]1;97.1022:[C]1[C][C]([C])[C]([C])[C]1;105.0697:[C]1[C][C][C]([C])C1=[C][C];107.0859:[C]1[C][C]([C])[C]C1=[C][C];111.0827:[C]([C])[C]=C([C])[C][C][O];119.0852:[C]1[C][C][C]([C])C1=C([C])[C];121.1013:[C]1[C][C]([C])[C]([C])C1=[C][C];123.1178:[C]1[C][C]([C])[C]([C])C1=[C][C];125.0952:[C]([C])[C][C][C][C]([C])[C]=O;133.1007:[C]([C])[C]1[C][C][C][C]C([C])=[C]1;135.08:C=1([C])[C][C]([C][C][C]C1[C])[O];136.1213:[C]1[C][C]([C])[C]([C])C1=C([C])[C];137.0939:C=1([C])[C][C]([C][C][C]C1[C])[O];145.1008:[C]1[C][C][C]2[C][C][C][C]C([C])=C12;147.1185:[C]1[C][C][C]2[C][C][C][C]C([C])=C12;160.1199:[C]([C])[C]1[C][C]([C][C])[C][C]C([C])=[C]1;161.0953:[C]1[C][C][C]2[C][C][C]([C]C([C])=C12)[O];173.1335:[C]1[C][C][C]2[C][C]([C][C])[C][C]C([C])=C12;174.1391:[C]1[C][C][C]2[C][C]([C][C])[C][C]C([C])=C12;175.1121:C=1([C])[C][C][C]([C][C]C1[C])[C]([C])[C]=O;175.1487:[C]1[C][C][C]2[C][C]([C][C])[C][C]C([C])=C12;177.1282:[C]1[C][C]([C])[C]2[C][C][C]([C]C([C])=C12)[O];193.1595:[C]1[C][C][C]2[C][C]([C][C])[C]([C]C([C])=C12)[O];200.1528:[C]1[C][C]([C])[C]2[C][C]([C]([C])[C])[C][C]C([C])=C12;201.1633:[C]1[C][C]([C])[C]2[C][C]([C]([C])[C])[C][C]C([C])=C12;217.1594:[C]1[C][C]([C])[C]2[C][C]([C]([C])[C]=O)[C][C]C([C])=C12 234.161979944 CNP0250458 C15H22O2 43.0179:[C2HO+H]+H+;59.0481:[C3H4O+2H]+H+;79.055:[C6H8-H]+;81.0702:[C6H9]+;91.0546:[C7H9-2H]+;92.0576:[C7H9-H]+;93.0707:[C7H9]+;95.0492:[C6H8O-H]+;95.0865:[C7H11]+;97.1022:[C7H11+H]+H+;105.0697:[C8H11-2H]+;107.0859:[C8H12-H]+;111.0827:[C7H10O]+H+;119.0852:[C9H13-2H]+;121.1013:[C9H14-H]+;123.1178:[C9H14]+H+;125.0952:[C8H12O]+H+;133.1007:[C10H14-H]+;135.08:[C9H12O-H]+;136.1213:[C10H16]+;137.0939:[C9H12O]+H+;145.1008:[C11H15-2H]+;147.1185:[C11H15]+;160.1199:[C12H18-2H]+;161.0953:[C11H15O-2H]+;173.1335:[C13H19-2H]+;174.1391:[C13H19-H]+;175.1121:[C12H16O-H]+;175.1487:[C13H19]+;177.1282:[C12H18O-H]+;193.1595:[C13H19O+H]+H+;200.1528:[C15H22-2H]+;201.1633:[C15H22-H]+;217.1594:[C15H22O-H]+ UHFFFAOYSA LGGWYHIMEGQREQ 366.53408503627816 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0697_93.2;107.0859_233.1;111.0827_32.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;145.1008_36.6;147.1185_44.0;160.1199_159.8;161.0953_32.6;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;200.1528_32.0;201.1633_30.0;217.1594_50.0 34 63 722 722_CNP0250458 0.7538010893401226 0.498966769162514 InChI=1S/C15H22O2/c1-10-5-4-6-11(2)9-14-13(8-7-10)12(3)15(16)17-14/h6-7,12-14H,4-5,8-9H2,1-3H3 1156.0;1604.0;1408.0;796.0;1244.0;1144.0;1044.0;1504.0;960.0;1060.0;1244.0;796.0;1404.0;1244.0;796.0;696.0;1404.0;1504.0;1516.0;696.0;1404.0;1256.0;1056.0;1604.0;1256.0;1256.0;1156.0;1880.0;1056.0;808.0;1156.0;1663.0;1563.0;820.0 2 43.0179:[C]([C])=O;59.0481:[C]([C])([C])[O];79.055:[C]([C][C]=[C][C])[C];81.0702:[C]([C])C([C])=[C][C];91.0546:[C]([C][C]=[C][C])[C]=[C];92.0576:[C]([C][C]=[C][C])[C]=[C];93.0707:[C]([C][C]=[C][C])[C]=[C];95.0492:C([C])(=[C])[C][C]([C])[O];95.0865:[C]([C][C]=[C][C])[C][C];97.1022:[C]([C][C]=[C][C])[C][C];105.0697:[C]([C][C]=[C][C])[C]=[C][C];107.0859:[C]([C][C]=[C][C])C([C])=[C];111.0827:[C]([C])=C([C])[C][C]([C])[O];119.0852:[C]([C][C]=C([C])[C])[C]=[C][C];121.1013:[C]([C][C]=C([C])[C])C([C])=[C];123.1178:[C]([C][C]=C([C])[C])C([C])=[C];125.0952:[C]([C])=C([C])[C][C]([C][C])[O];133.1007:[C]([C]=[C][C])[C][C][C]C([C])=[C];135.08:C([C])(=[C])[C][C][C][C]([C])[C]=O;136.1213:[C]([C][C]=C([C])[C])C([C])=[C][C];137.0939:[C]([C]=C([C])[C])[C][C]([C])[C]=O;145.1008:[C]1[C][C]=C([C])[C][C][C][C][C]=[C]1;147.1185:[C]1[C][C]=C([C])[C][C][C][C][C]=[C]1;160.1199:[C]([C]=[C][C])[C]([C][C])[C][C]C([C])=[C];161.0953:[C]1[C][C]=C([C])[C][C]([C][C][C]=[C]1)[O];173.1335:[C]1[C][C]=C([C])[C][C][C]([C][C]=[C]1)[C][C];174.1391:[C]1[C][C]=C([C])[C][C][C]([C][C]=[C]1)[C][C];175.1121:[C]([C])=C([C])[C][C][C]([C][C])[C]([C])[C]=O;175.1487:[C]1[C][C]=C([C])[C][C][C]([C][C]=[C]1)[C][C];177.1282:[C]1[C][C]=C([C])[C][C]([C][C][C]=C1[C])[O];193.1595:[C]1[C][C]=C([C])[C][C]([C]([C][C]=[C]1)[C][C])[O];200.1528:[C]1[C][C]=C([C])[C][C][C]([C][C]=C1[C])[C]([C])[C];201.1633:[C]1[C][C]=C([C])[C][C][C]([C][C]=C1[C])[C]([C])[C];217.1594:[C]1[C][C]=C([C])[C][C][C]([C][C]=C1[C])[C]([C])[C]=O 234.161979944 CNP0173821 C15H22O2 43.0179:[C2HO+H]+H+;59.0481:[C3H4O+2H]+H+;79.055:[C6H8-H]+;81.0702:[C6H10-H]+;91.0546:[C7H9-2H]+;92.0576:[C7H9-H]+;93.0707:[C7H9]+;95.0492:[C6H8O-H]+;95.0865:[C7H11]+;97.1022:[C7H11+H]+H+;105.0697:[C8H11-2H]+;107.0859:[C8H12-H]+;111.0827:[C7H10O]+H+;119.0852:[C9H13-2H]+;121.1013:[C9H14-H]+;123.1178:[C9H14]+H+;125.0952:[C8H12O]+H+;133.1007:[C10H14-H]+;135.08:[C9H12O-H]+;136.1213:[C10H16]+;137.0939:[C9H13O]+;145.1008:[C11H15-2H]+;147.1185:[C11H15]+;160.1199:[C12H18-2H]+;161.0953:[C11H15O-2H]+;173.1335:[C13H19-2H]+;174.1391:[C13H19-H]+;175.1121:[C12H17O-2H]+;175.1487:[C13H19]+;177.1282:[C12H18O-H]+;193.1595:[C13H19O+H]+H+;200.1528:[C15H22-2H]+;201.1633:[C15H22-H]+;217.1594:[C15H22O-H]+ UHFFFAOYSA QJRFOUJEGHRZIU 365.7700896909517 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0697_93.2;107.0859_233.1;111.0827_32.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;145.1008_36.6;147.1185_44.0;160.1199_159.8;161.0953_32.6;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;200.1528_32.0;201.1633_30.0;217.1594_50.0 34 63 722 722_CNP0173821 0.7532388147089436 0.4983207466975251 InChI=1S/C15H22O2/c1-11-5-7-12(8-6-11)15(4)13(16)9-10-14(2,3)17-15/h5,9-10,12H,6-8H2,1-4H3 1056.0;708.0;796.0;696.0;1604.0;1504.0;808.0;348.0;448.0;1256.0;1604.0;1056.0;1044.0;808.0;708.0;1156.0;1551.0;1056.0;1551.0;808.0;1915.0;1715.0;1651.0;1551.0;1451.0;1056.0;808.0;708.0;960.0;1663.0;1563.0;820.0 2 43.0179:[C]([C])[O];59.0481:[C]([C])([C])[O];79.055:[C]1[C]=[C][C][C][C]1;81.0702:[C]1[C]=[C][C][C][C]1;92.0576:[C]([C]=[C][C])[C][C][C];93.0707:[C]([C]=[C][C])[C][C][C];95.0492:[C](=[C][C]=O)[C]([C])[C];95.0865:[C]1[C]=C([C])[C][C][C]1;97.1022:[C]1[C]=C([C])[C][C][C]1;105.0697:[C]1[C]=[C][C][C][C]1[C][C];106.0406:[C]=[C]C([C]([C])[C][C])=O;107.0859:[C]1[C]=[C][C][C][C]1[C][C];111.0827:[C](=[C])C([C])([C])O[C][C];121.1013:[C]1[C]=C([C])[C][C][C]1[C][C];123.1178:[C]1[C]=C([C])[C][C][C]1[C][C];125.0952:[C]1[C]=[C][C][C][C]1[C]([C])[O];133.1007:[C]1[C]=C([C])[C][C][C]1[C]([C])[C];135.08:[C]1[C]=[C][C][C][C]1[C]([C])[C]=O;136.1213:[C]1[C]=C([C])[C][C][C]1[C]([C])[C];137.0939:[C]1[C]=C([C])[C][C][C]1[C]([C])[O];145.1008:[C]1[C]=C([C])[C][C][C]1[C]([C])[C][C];147.1185:[C]1[C]=C([C])[C][C][C]1[C]([C])[C][C];158.107:[C]1[C]=C([C])[C][C][C]1[C]([C])[C][C]=[C];159.1169:[C]1[C]=C([C])[C][C][C]1[C]([C])[C][C]=[C];160.1199:[C]1[C]=C([C])[C][C][C]1[C]([C])[C][C]=[C];161.0953:[C]1[C]=[C][C][C][C]1[C]([C])C([C]=[C])=O;175.1121:[C]1[C]=C([C])[C][C][C]1[C]([C])C([C]=[C])=O;177.1282:[C]1[C]=C([C])[C][C][C]1[C]([C])C([C]=[C])=O;193.1595:[C]1[C]=C([C])[C][C][C]1[C]([C])OC([C])([C])[C];200.1528:[C]1[C]=C([C])[C][C][C]1[C]([C])[C][C]=[C][C]([C])[C];201.1633:[C]1[C]=C([C])[C][C][C]1[C]([C])[C][C]=[C][C]([C])[C];217.1594:[C]1[C]=C([C])[C][C][C]1[C]([C])C([C]=[C][C]([C])[C])=O 234.161979944 CNP0131941 C15H22O2 43.0179:[C2H3O]+;59.0481:[C3H6O]+H+;79.055:[C6H8-H]+;81.0702:[C6H8]+H+;92.0576:[C7H10-2H]+;93.0707:[C7H10-H]+;95.0492:[C6H8O-H]+;95.0865:[C7H11]+;97.1022:[C7H11+H]+H+;105.0697:[C8H11-2H]+;106.0406:[C7H8O-2H]+;107.0859:[C8H11]+;111.0827:[C7H11O]+;121.1013:[C9H14-H]+;123.1178:[C9H14]+H+;125.0952:[C8H11O+H]+H+;133.1007:[C10H14-H]+;135.08:[C9H11O]+;136.1213:[C10H14+H]+H+;137.0939:[C9H14O-H]+;145.1008:[C11H15-2H]+;147.1185:[C11H15]+;158.107:[C12H16-2H]+;159.1169:[C12H16-H]+;160.1199:[C12H16]+;161.0953:[C11H13O]+;175.1121:[C12H16O-H]+;177.1282:[C12H16O]+H+;193.1595:[C13H21O]+;200.1528:[C15H22-2H]+;201.1633:[C15H22-H]+;217.1594:[C15H22O-H]+ UHFFFAOYSA WIMVWRJFIQGEJA 365.2965196867649 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0697_93.2;106.0406_27.3;107.0859_233.1;111.0827_32.6;121.1013_46.0;123.1178_86.6;125.0952_73.3;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;145.1008_36.6;147.1185_44.0;158.107_39.3;159.1169_999.0;160.1199_159.8;161.0953_32.6;175.1121_36.0;177.1282_73.3;193.1595_27.3;200.1528_32.0;201.1633_30.0;217.1594_50.0 32 63 722 722_CNP0131941 0.7531785942058549 0.4980121448026844 InChI=1S/C15H22O2/c1-9-5-4-8-15(9)10(2)6-7-12-11(3)14(16)17-13(12)15/h9,11-13H,2,4-8H2,1,3H3 1156.0;1651.0;1492.0;796.0;1244.0;1144.0;1044.0;1516.0;1144.0;1492.0;1244.0;796.0;1404.0;1244.0;796.0;696.0;1504.0;1504.0;1516.0;696.0;1404.0;1256.0;1056.0;1604.0;1256.0;1256.0;1156.0;1516.0;1056.0;808.0;1156.0;1663.0;1563.0;820.0 2 43.0179:[C]([C])=O;59.0481:[C]([C])[C][O];79.055:[C]([C])[C]([C])[C]=[C];81.0702:[C]1[C][C][C][C]1[C];91.0546:[C]1[C][C][C]([C]1)[C]=[C];92.0576:[C]1[C][C][C]([C]1)[C]=[C];93.0707:[C]1[C][C][C]([C]1)[C]=[C];95.0492:[C]([C])([C]([C])[C])[C]=O;95.0865:[C]1[C][C][C]([C]1)[C]=[C];97.1022:[C]([C][C]=[C])[C][C][C];105.0697:[C]1[C][C][C]([C]1)C(=[C])[C];107.0859:[C]1[C][C][C]([C]1[C])[C]=[C];111.0827:[C]([C])[C]([C]([C])[C])[C][O];119.0852:[C]1[C][C][C]([C]1)C(=[C])[C][C];121.1013:[C]1[C][C][C]([C]1[C])C(=[C])[C];123.1178:[C]1[C][C][C]([C]1[C])C(=[C])[C];125.0952:[C]([C][C]=[C])[C][C]([C])[C]=O;133.1007:[C]1[C]C(=[C])C([C])([C][C])[C][C]1;135.08:[C]([C][C]=[C])[C]([C]([C])[C]=O)[C];136.1213:[C]1[C][C][C]([C]1[C])C(=[C])[C][C];137.0939:[C]([C])C([C]([C])[C])([C]=[C])[C][O];145.1008:[C]1[C][C]C2([C]1)C(=[C])[C][C][C][C]2;147.1185:[C]1[C][C]C2([C]1)C(=[C])[C][C][C][C]2;160.1199:[C]1[C]C(=[C])C([C])([C][C])[C][C]1[C][C];161.0953:[C]1[C][C]C2([C]1)C(=[C])[C][C][C][C]2[O];173.1335:[C]1[C][C]C2([C]1)C(=[C])[C][C][C]([C][C])[C]2;174.1391:[C]1[C][C]C2([C]1)C(=[C])[C][C][C]([C][C])[C]2;175.1121:[C]1[C]C(=[C])[C]([C][C])[C][C]1[C]([C])[C]=O;175.1487:[C]1[C][C]C2([C]1)C(=[C])[C][C][C]([C][C])[C]2;177.1282:[C]1[C][C]C2([C]1[C])C(=[C])[C][C][C][C]2[O];193.1595:[C]1[C][C]C2([C]1)C(=[C])[C][C][C]([C][C])[C]2[O];200.1528:[C]1[C][C]C2([C]1[C])C(=[C])[C][C][C]([C]([C])[C])[C]2;201.1633:[C]1[C][C]C2([C]1[C])C(=[C])[C][C][C]([C]([C])[C])[C]2;217.1594:[C]1[C][C]C2([C]1[C])C(=[C])[C][C][C]([C]([C])[C]=O)[C]2 234.161979944 CNP0313137 C15H22O2 43.0179:[C2HO+H]+H+;59.0481:[C3H4O+2H]+H+;79.055:[C6H8-H]+;81.0702:[C6H10-H]+;91.0546:[C7H9-2H]+;92.0576:[C7H9-H]+;93.0707:[C7H9]+;95.0492:[C6H8O-H]+;95.0865:[C7H9+H]+H+;97.1022:[C7H11+H]+H+;105.0697:[C8H11-2H]+;107.0859:[C8H12-H]+;111.0827:[C7H11O]+;119.0852:[C9H13-2H]+;121.1013:[C9H14-H]+;123.1178:[C9H14]+H+;125.0952:[C8H11O+H]+H+;133.1007:[C10H14-H]+;135.08:[C9H12O-H]+;136.1213:[C10H16]+;137.0939:[C9H13O]+;145.1008:[C11H15-2H]+;147.1185:[C11H15]+;160.1199:[C12H18-2H]+;161.0953:[C11H15O-2H]+;173.1335:[C13H19-2H]+;174.1391:[C13H19-H]+;175.1121:[C12H16O-H]+;175.1487:[C13H19]+;177.1282:[C12H18O-H]+;193.1595:[C13H19O+H]+H+;200.1528:[C15H22-2H]+;201.1633:[C15H22-H]+;217.1594:[C15H22O-H]+ UHFFFAOYSA FWJPCLZINCBAEK 365.0702975218216 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0697_93.2;107.0859_233.1;111.0827_32.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;145.1008_36.6;147.1185_44.0;160.1199_159.8;161.0953_32.6;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;200.1528_32.0;201.1633_30.0;217.1594_50.0 34 63 722 722_CNP0313137 0.752931529742799 0.4970479654318324 InChI=1S/C15H22O2/c1-9-5-4-6-11-7-8-12-10(2)14(16)17-13(12)15(9,11)3/h6,9-10,12-13H,4-5,7-8H2,1-3H3 1156.0;1651.0;1492.0;1044.0;1244.0;1144.0;1044.0;1516.0;1144.0;1404.0;1244.0;796.0;1416.0;1244.0;796.0;696.0;1668.0;1504.0;1504.0;696.0;1404.0;1256.0;1056.0;1604.0;1256.0;1256.0;1156.0;1516.0;1056.0;808.0;1156.0;1663.0;1563.0;820.0 2 43.0179:[C]([C])=O;59.0481:[C]([C])[C][O];79.055:[C]([C])=[C][C][C][C];81.0702:[C][C][C]=[C][C][C];91.0546:[C]1[C][C]=[C][C]([C])[C]1;92.0576:[C]1[C][C]=[C][C]([C])[C]1;93.0707:[C]1[C][C]=[C][C]([C])[C]1;95.0492:[C]([C])([C]([C])[C])[C]=O;95.0865:[C]1[C][C]=[C][C]([C])[C]1;97.1022:[C]([C])[C]([C])[C]([C])[C];105.0697:[C]1[C][C]=C([C])[C]([C])[C]1;107.0859:[C]1[C][C]=[C][C]([C])[C]1[C];111.0827:[C]([C])[C]([C]([C])[C]=O)[C];119.0852:[C]1[C][C]=C([C][C])[C]([C])[C]1;121.1013:[C]1[C][C]=C([C])[C]([C])[C]1[C];123.1178:[C]1[C][C]=C([C])[C]([C])[C]1[C];125.0952:[C]([C][C])[C]([C])[C]([C])[C][O];133.1007:[C]1[C]C(=[C])C([C])([C][C])[C][C]1;135.08:[C]([C])=[C][C][C][C][C]([C])[C]=O;136.1213:[C]1[C][C]=C([C][C])[C]([C])[C]1[C];137.0939:[C]([C])=[C]C([C])([C]([C])[C])[C][O];145.1008:[C]1[C][C]=C2[C][C][C][C]C2([C])[C]1;147.1185:[C]1[C][C]=C2[C][C][C][C]C2([C])[C]1;160.1199:[C]1[C]C(=[C])C([C])([C][C])[C][C]1[C][C];161.0953:[C]1[C][C]=C2[C][C][C][C](C2([C])[C]1)[O];173.1335:[C]1[C][C]=C2[C][C][C]([C][C])[C]C2([C])[C]1;174.1391:[C]1[C][C]=C2[C][C][C]([C][C])[C]C2([C])[C]1;175.1121:[C]([C])=C1[C][C][C]([C]([C])[C]=O)[C][C]1[C];175.1487:[C]1[C][C]=C2[C][C][C]([C][C])[C]C2([C])[C]1;177.1282:[C]1[C][C]=C2[C][C][C][C](C2([C])[C]1[C])[O];193.1595:[C]1[C][C]=C2[C][C][C]([C][C])[C](C2([C])[C]1)[O];200.1528:[C]1[C][C]=C2[C][C][C]([C]([C])[C])[C]C2([C])[C]1[C];201.1633:[C]1[C][C]=C2[C][C][C]([C]([C])[C])[C]C2([C])[C]1[C];217.1594:[C]1[C][C]=C2[C][C][C]([C]([C])[C]=O)[C]C2([C])[C]1[C] 234.161979944 CNP0123971 C15H22O2 43.0179:[C2HO+H]+H+;59.0481:[C3H4O+2H]+H+;79.055:[C6H8-H]+;81.0702:[C6H9]+;91.0546:[C7H9-2H]+;92.0576:[C7H9-H]+;93.0707:[C7H9]+;95.0492:[C6H8O-H]+;95.0865:[C7H9+H]+H+;97.1022:[C7H12]+H+;105.0697:[C8H11-2H]+;107.0859:[C8H12-H]+;111.0827:[C7H10O]+H+;119.0852:[C9H13-2H]+;121.1013:[C9H14-H]+;123.1178:[C9H14]+H+;125.0952:[C8H13O]+;133.1007:[C10H14-H]+;135.08:[C9H12O-H]+;136.1213:[C10H16]+;137.0939:[C9H13O]+;145.1008:[C11H15-2H]+;147.1185:[C11H15]+;160.1199:[C12H18-2H]+;161.0953:[C11H15O-2H]+;173.1335:[C13H19-2H]+;174.1391:[C13H19-H]+;175.1121:[C12H16O-H]+;175.1487:[C13H19]+;177.1282:[C12H18O-H]+;193.1595:[C13H19O+H]+H+;200.1528:[C15H22-2H]+;201.1633:[C15H22-H]+;217.1594:[C15H22O-H]+ UHFFFAOYSA PDQLBZJQPLHGHY 364.3635010039961 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0697_93.2;107.0859_233.1;111.0827_32.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;145.1008_36.6;147.1185_44.0;160.1199_159.8;161.0953_32.6;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;200.1528_32.0;201.1633_30.0;217.1594_50.0 34 63 722 722_CNP0123971 0.7520032572725662 0.4970339221362588 InChI=1S/C15H22O2/c1-9-5-4-6-11-7-8-12-13(15(9,11)3)10(2)14(16)17-12/h6,9-10,12-13H,4-5,7-8H2,1-3H3 1156.0;1504.0;1492.0;1044.0;1244.0;1144.0;1044.0;1504.0;1144.0;1392.0;1244.0;796.0;1404.0;1244.0;796.0;696.0;1404.0;1504.0;1868.0;696.0;1504.0;1256.0;1056.0;1604.0;1256.0;1256.0;1156.0;1516.0;1056.0;808.0;1156.0;1663.0;1563.0;820.0 2 43.0179:[C]([C])=O;59.0481:[C]([C])[C][O];79.055:[C]([C])[C]([C])[C]=[C];81.0702:[C][C][C]=[C][C][C];91.0546:[C]1[C][C]=[C][C]([C])[C]1;92.0576:[C]1[C][C]=[C][C]([C])[C]1;93.0707:[C]1[C][C]=[C][C]([C])[C]1;95.0492:[C]([C])=[C][C][C][C][O];95.0865:[C]1[C][C]=[C][C]([C])[C]1;97.1022:[C]([C])[C]([C])[C]([C])[C];105.0697:[C]1[C][C]=C([C])[C]([C])[C]1;107.0859:[C]1[C][C]=[C][C]([C])[C]1[C];111.0827:[C][C][C]=[C][C][C][C][O];119.0852:[C]1[C][C]=C([C][C])[C]([C])[C]1;121.1013:[C]1[C][C]=C([C])[C]([C])[C]1[C];123.1178:[C]1[C][C]=C([C])[C]([C])[C]1[C];125.0952:[C]([C])[C]([C])[C][C]([C])[C]=O;133.1007:[C]1[C]C(=[C])C([C])([C][C])[C][C]1;135.08:[C]1[C][C]C([C])([C][C])[C][C]1[O];136.1213:[C]1[C][C]=C([C][C])[C]([C])[C]1[C];137.0939:[C]([C])([C])[C]([C])[C][C]([C])[C]=O;145.1008:[C]1[C][C]=C2[C][C][C][C]C2([C])[C]1;147.1185:[C]1[C][C]=C2[C][C][C][C]C2([C])[C]1;160.1199:[C]1[C]C(=[C])C([C])([C][C])[C]([C][C])[C]1;161.0953:[C]1[C][C]=C2[C][C][C]([C]C2([C])[C]1)[O];173.1335:[C]1[C][C]=C2[C][C][C][C]([C][C])C2([C])[C]1;174.1391:[C]1[C][C]=C2[C][C][C][C]([C][C])C2([C])[C]1;175.1121:[C]([C])=C1[C][C][C][C]([C]([C])[C]=O)[C]1[C];175.1487:[C]1[C][C]=C2[C][C][C][C]([C][C])C2([C])[C]1;177.1282:[C]1[C][C]=C2[C][C][C]([C]C2([C])[C]1[C])[O];193.1595:[C]1[C][C]=C2[C][C][C]([C]([C][C])C2([C])[C]1)[O];200.1528:[C]1[C][C]=C2[C][C][C][C]([C]([C])[C])C2([C])[C]1[C];201.1633:[C]1[C][C]=C2[C][C][C][C]([C]([C])[C])C2([C])[C]1[C];217.1594:[C]1[C][C]=C2[C][C][C][C]([C]([C])[C]=O)C2([C])[C]1[C] 234.161979944 CNP0017761 C15H22O2 43.0179:[C2HO+H]+H+;59.0481:[C3H5O+H]+H+;79.055:[C6H8-H]+;81.0702:[C6H9]+;91.0546:[C7H9-2H]+;92.0576:[C7H9-H]+;93.0707:[C7H9]+;95.0492:[C6H8O-H]+;95.0865:[C7H9+H]+H+;97.1022:[C7H12]+H+;105.0697:[C8H11-2H]+;107.0859:[C8H12-H]+;111.0827:[C7H10O]+H+;119.0852:[C9H13-2H]+;121.1013:[C9H14-H]+;123.1178:[C9H14]+H+;125.0952:[C8H12O]+H+;133.1007:[C10H14-H]+;135.08:[C9H13O-2H]+;136.1213:[C10H16]+;137.0939:[C9H14O-H]+;145.1008:[C11H15-2H]+;147.1185:[C11H15]+;160.1199:[C12H18-2H]+;161.0953:[C11H15O-2H]+;173.1335:[C13H19-2H]+;174.1391:[C13H19-H]+;175.1121:[C12H16O-H]+;175.1487:[C13H19]+;177.1282:[C12H18O-H]+;193.1595:[C13H19O+H]+H+;200.1528:[C15H22-2H]+;201.1633:[C15H22-H]+;217.1594:[C15H22O-H]+ UHFFFAOYSA JUHMZHQQLBHURI 364.35320649582656 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0697_93.2;107.0859_233.1;111.0827_32.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;145.1008_36.6;147.1185_44.0;160.1199_159.8;161.0953_32.6;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;200.1528_32.0;201.1633_30.0;217.1594_50.0 34 63 722 722_CNP0017761 0.7520523301719139 0.4964493707398519 InChI=1S/C15H22O2/c1-9-5-4-6-11-7-13-12(8-15(9,11)3)10(2)14(16)17-13/h6,9-10,12-13H,4-5,7-8H2,1-3H3 1156.0;1604.0;1492.0;1392.0;1244.0;1144.0;1044.0;1504.0;1144.0;1392.0;1244.0;796.0;1404.0;1244.0;796.0;696.0;1404.0;1504.0;1868.0;696.0;1504.0;1256.0;1056.0;1604.0;1256.0;1256.0;1156.0;1516.0;1056.0;808.0;1156.0;1663.0;1563.0;820.0 2 43.0179:[C]([C])=O;59.0481:[C]([C])([C])[O];79.055:[C]([C])[C]([C])[C]=[C];81.0702:[C]([C])[C]([C])[C]=[C];91.0546:[C]1[C][C]=[C][C]([C])[C]1;92.0576:[C]1[C][C]=[C][C]([C])[C]1;93.0707:[C]1[C][C]=[C][C]([C])[C]1;95.0492:[C][C][C]=[C][C][C][O];95.0865:[C]1[C][C]=[C][C]([C])[C]1;97.1022:[C]([C])([C])[C]([C])[C][C];105.0697:[C]1[C][C]=[C]C([C])([C])[C]1;107.0859:[C]1[C][C]=[C][C]([C])[C]1[C];111.0827:[C]([C])([C][C][C][C])[C]=O;119.0852:[C]1[C][C]=C([C])C([C])([C])[C]1;121.1013:[C]1[C][C]=[C]C([C])([C])[C]1[C];123.1178:[C]1[C][C]=[C]C([C])([C])[C]1[C];125.0952:[C]([C][C]=[C][C][C][O])[C][C];133.1007:[C]([C])C1([C])[C][C][C][C]C1=[C];135.08:[C]([C])C1([C])[C][C][C]([C][C]1)[O];136.1213:[C]1[C][C]=C([C])C([C])([C])[C]1[C];137.0939:[C]([C])[C]([C])[C][C][C]([C])[C]=O;145.1008:[C]1[C][C]=C2[C][C][C][C]C2([C])[C]1;147.1185:[C]1[C][C]=C2[C][C][C][C]C2([C])[C]1;160.1199:[C]([C])C1([C])[C][C]([C][C])[C][C]C1=[C];161.0953:[C]1[C][C]=C2[C][C]([C][C]C2([C])[C]1)[O];173.1335:[C]1[C][C]=C2[C][C][C]([C]C2([C])[C]1)[C][C];174.1391:[C]1[C][C]=C2[C][C][C]([C]C2([C])[C]1)[C][C];175.1121:[C]([C])=C1[C][C][C]([C][C]1[C])[C]([C])[C]=O;175.1487:[C]1[C][C]=C2[C][C][C]([C]C2([C])[C]1)[C][C];177.1282:[C]1[C][C]=C2[C][C]([C][C]C2([C])[C]1[C])[O];193.1595:[C]1[C][C]=C2[C][C]([C]([C]C2([C])[C]1)[C][C])[O];200.1528:[C]1[C][C]=C2[C][C][C]([C]C2([C])[C]1[C])[C]([C])[C];201.1633:[C]1[C][C]=C2[C][C][C]([C]C2([C])[C]1[C])[C]([C])[C];217.1594:[C]1[C][C]=C2[C][C][C]([C]C2([C])[C]1[C])[C]([C])[C]=O 234.161979944 CNP0067053 C15H22O2 43.0179:[C2HO+H]+H+;59.0481:[C3H4O+2H]+H+;79.055:[C6H8-H]+;81.0702:[C6H8]+H+;91.0546:[C7H9-2H]+;92.0576:[C7H9-H]+;93.0707:[C7H9]+;95.0492:[C6H8O-H]+;95.0865:[C7H9+H]+H+;97.1022:[C7H12]+H+;105.0697:[C8H11-2H]+;107.0859:[C8H12-H]+;111.0827:[C7H10O]+H+;119.0852:[C9H13-2H]+;121.1013:[C9H14-H]+;123.1178:[C9H14]+H+;125.0952:[C8H12O]+H+;133.1007:[C10H14-H]+;135.08:[C9H13O-2H]+;136.1213:[C10H16]+;137.0939:[C9H14O-H]+;145.1008:[C11H15-2H]+;147.1185:[C11H15]+;160.1199:[C12H18-2H]+;161.0953:[C11H15O-2H]+;173.1335:[C13H19-2H]+;174.1391:[C13H19-H]+;175.1121:[C12H16O-H]+;175.1487:[C13H19]+;177.1282:[C12H18O-H]+;193.1595:[C13H19O+H]+H+;200.1528:[C15H22-2H]+;201.1633:[C15H22-H]+;217.1594:[C15H22O-H]+ UHFFFAOYSA BEVXVUGJENXHIT 363.9246981664009 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0697_93.2;107.0859_233.1;111.0827_32.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;145.1008_36.6;147.1185_44.0;160.1199_159.8;161.0953_32.6;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;200.1528_32.0;201.1633_30.0;217.1594_50.0 34 63 722 722_CNP0067053 0.7517072738067735 0.493106028197288 InChI=1S/C15H22O2/c1-10(2)13-8-7-11(3)5-4-6-12-9-14(13)17-15(12)16/h5,9-10,13-14H,4,6-8H2,1-3H3 1320.0;1244.0;796.0;1592.0;1492.0;1244.0;1416.0;796.0;696.0;1880.0;1504.0;1780.0;1244.0;1404.0;1504.0;1044.0;796.0;1404.0;1504.0;1404.0;1144.0;1320.0;1256.0;1056.0;1604.0;1256.0;1256.0;1156.0;1068.0;1056.0;1168.0;1156.0;1663.0;1563.0;820.0 2 43.0179:[C]([C])[O];79.055:[C]([C][C])=[C][C][C];81.0702:[C]([C])=C([C])[C][C];91.0546:[C]([C][C][C]=[C])=[C][C];92.0576:[C]([C][C][C]=[C])=[C][C];93.0707:[C]([C])=C([C])[C][C][C];95.0492:[C]([C])C(=[C][C])[C]=O;95.0865:[C]([C][C])=C([C])[C][C];97.1022:[C]([C][C])=C([C])[C][C];105.0445:[C][C][C]C(=[C][C])[C]=O;105.0697:[C]([C][C][C]=[C][C])=[C][C];106.0406:[C][C][C]C(=[C][C])[C]=O;107.0859:[C]([C]C([C])=[C])[C][C][C];111.0827:[C]([C])([C])[C][C]([C]=[C])[O];119.0852:[C]([C][C][C]=[C][C])=C([C])[C];121.1013:[C]([C][C][C]=[C])=C([C])[C][C];123.1178:[C]([C]C([C])=[C])[C][C]([C])[C];125.0952:[C]([C])([C])[C][C]([C]=[C][C])[O];133.1007:[C]([C][C][C]=[C][C])=C([C])[C][C];135.08:[C]([C][C]C(=[C])[C]=O)=C([C])[C];136.1213:[C]([C][C])=C([C])[C][C][C][C][C];137.0939:[C]([C][C][C][C]=O)=C([C])[C][C];145.1008:[C]=1[C][C][C]=[C][C][C][C][C]C1[C];147.1185:[C]=1[C][C][C]=[C][C][C][C][C]C1[C];160.1199:[C]([C]C([C])=[C])[C]([C]([C])[C])[C][C]=[C];161.0953:[C]=1[C][C][C]=[C][C]([C][C][C]C1[C])[O];173.1335:[C]=1[C][C][C]=[C][C][C]([C][C]C1[C])[C][C];174.1391:[C]=1[C][C][C]=[C][C][C]([C][C]C1[C])[C][C];175.1121:[C]=1[C][C]C(=[C][C][C][C][C]C1[C])[C]=O;175.1487:[C]=1[C][C][C]=[C][C][C]([C][C]C1[C])[C][C];177.1282:[C]=1[C][C]C(=[C][C][C][C][C]C1[C])[C]=O;193.1595:[C]=1[C][C][C]=[C][C]([C]([C][C]C1[C])[C][C])[O];200.1528:[C]=1[C][C]C(=[C][C][C]([C][C]C1[C])[C]([C])[C])[C];201.1633:[C]=1[C][C]C(=[C][C][C]([C][C]C1[C])[C]([C])[C])[C];217.1594:[C]=1[C][C]C(=[C][C][C]([C][C]C1[C])[C]([C])[C])[C]=O 234.161979944 CNP0167947 C15H22O2 43.0179:[C2H2O]+H+;79.055:[C6H9-2H]+;81.0702:[C6H10-H]+;91.0546:[C7H9-2H]+;92.0576:[C7H9-H]+;93.0707:[C7H11-2H]+;95.0492:[C6H6O]+H+;95.0865:[C7H12-H]+;97.1022:[C7H12]+H+;105.0445:[C7H7O-2H]+;105.0697:[C8H10-H]+;106.0406:[C7H7O-H]+;107.0859:[C8H13-2H]+;111.0827:[C7H10O]+H+;119.0852:[C9H12-H]+;121.1013:[C9H13]+;123.1178:[C9H16-H]+;125.0952:[C8H12O]+H+;133.1007:[C10H14-H]+;135.08:[C9H11O]+;136.1213:[C10H17-H]+;137.0939:[C9H12O]+H+;145.1008:[C11H15-2H]+;147.1185:[C11H15]+;160.1199:[C12H18-2H]+;161.0953:[C11H15O-2H]+;173.1335:[C13H19-2H]+;174.1391:[C13H19-H]+;175.1121:[C12H15O]+;175.1487:[C13H19]+;177.1282:[C12H15O+H]+H+;193.1595:[C13H19O+H]+H+;200.1528:[C15H22-2H]+;201.1633:[C15H22-H]+;217.1594:[C15H22O-H]+ UHFFFAOYSA YITCHUNKOAYVSD 361.4738441672183 43.0179_37.3;79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0445_28.6;105.0697_93.2;106.0406_27.3;107.0859_233.1;111.0827_32.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;145.1008_36.6;147.1185_44.0;160.1199_159.8;161.0953_32.6;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;200.1528_32.0;201.1633_30.0;217.1594_50.0 35 63 722 722_CNP0167947 0.7509676457046337 0.4911312470022611 InChI=1S/C15H22O2/c1-6-15(5)10-8-13(17-15)11(2)12-7-9-14(3,4)16-12/h6-7,9,13H,1,8,10H2,2-5H3 1056.0;708.0;1432.0;808.0;1268.0;712.0;1068.0;1168.0;1268.0;896.0;1068.0;348.0;1432.0;1332.0;448.0;1528.0;808.0;1528.0;708.0;1892.0;1692.0;1628.0;1528.0;1428.0;1056.0;808.0;708.0;1168.0;1640.0;1540.0;820.0 2 43.0179:[C]([C])[O];59.0481:[C]([C])([C])[O];79.055:[C](=[C][C])[C]([C])[C];81.0702:[C](=[C])[C]([C])[C][C];93.0707:[C](=[C])[C]([C])[C][C][C];95.0492:[C]1=[C][C]OC1([C])[C];95.0865:[C](=[C])[C]([C])[C][C][C];97.1022:[C](=[C])[C]([C])[C][C][C];105.0697:[C](=[C][C]=[C][C])[C]([C])[C];106.0406:[C]1=[C]C(=[C])OC1([C])[C];107.0859:[C](=[C][C]=[C][C])[C]([C])[C];111.0827:[C](=[C])C1([C])[C][C][C]O1;121.1013:[C](=[C])[C]([C])[C][C][C][C][C];123.1178:[C](=[C])[C]([C])[C][C][C][C][C];125.0952:[C]1=[C]C(=[C][C])OC1([C])[C];133.1007:[C](=[C])[C]([C])[C][C][C]C([C])=[C];135.08:[C]1=[C]C(=C([C])[C])OC1([C])[C];136.1213:[C](=[C])[C]([C])[C][C][C]C([C])=[C];137.0939:[C]1=[C]C(=C([C])[C])OC1([C])[C];145.1008:[C](=[C])[C]([C])[C][C][C]C([C])=[C][C];147.1185:[C](=[C])[C]([C])[C][C][C]C([C])=[C][C];158.107:[C](=[C])[C]([C])[C][C][C]C([C])=[C][C]=[C];159.1169:[C](=[C])[C]([C])[C][C][C]C([C])=[C][C]=[C];160.1199:[C](=[C])[C]([C])[C][C][C]C([C])=[C][C]=[C];161.0953:[C](=[C])C1([C])[C][C][C]([C]=[C][C]=[C])O1;175.1121:[C](=[C])C1([C])[C][C][C](C([C])=[C][C]=[C])O1;177.1282:[C](=[C])C1([C])[C][C][C](C([C])=[C][C]=[C])O1;193.1595:[C](=[C][C]=C([C])[C]1[C][C][C]([C])O1)[C]([C])[C];200.1528:[C](=[C])[C]([C])[C][C][C]C([C])=[C][C]=[C][C]([C])[C];201.1633:[C](=[C])[C]([C])[C][C][C]C([C])=[C][C]=[C][C]([C])[C];217.1594:[C](=[C])C1([C])[C][C][C](C([C])=[C][C]=[C][C]([C])[C])O1 234.161979944 CNP0173259 C15H22O2 43.0179:[C2H3O]+;59.0481:[C3H6O]+H+;79.055:[C6H8-H]+;81.0702:[C6H10-H]+;93.0707:[C7H11-2H]+;95.0492:[C6H8O-H]+;95.0865:[C7H11]+;97.1022:[C7H11+H]+H+;105.0697:[C8H11-2H]+;106.0406:[C7H8O-2H]+;107.0859:[C8H11]+;111.0827:[C7H11O]+;121.1013:[C9H14-H]+;123.1178:[C9H14]+H+;125.0952:[C8H11O+H]+H+;133.1007:[C10H14-H]+;135.08:[C9H12O-H]+;136.1213:[C10H14+H]+H+;137.0939:[C9H12O]+H+;145.1008:[C11H15-2H]+;147.1185:[C11H15]+;158.107:[C12H16-2H]+;159.1169:[C12H16-H]+;160.1199:[C12H16]+;161.0953:[C11H13O]+;175.1121:[C12H16O-H]+;177.1282:[C12H16O]+H+;193.1595:[C13H19O+H]+H+;200.1528:[C15H22-2H]+;201.1633:[C15H22-H]+;217.1594:[C15H22O-H]+ UHFFFAOYSA ZFMNPTVNDZBEHA 360.0262209196073 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0697_93.2;106.0406_27.3;107.0859_233.1;111.0827_32.6;121.1013_46.0;123.1178_86.6;125.0952_73.3;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;145.1008_36.6;147.1185_44.0;158.107_39.3;159.1169_999.0;160.1199_159.8;161.0953_32.6;175.1121_36.0;177.1282_73.3;193.1595_27.3;200.1528_32.0;201.1633_30.0;217.1594_50.0 31 63 722 722_CNP0173259 0.7490409497275402 0.4895138869759062 InChI=1S/C15H22O2/c1-9-5-4-7-15(3)8-6-11-10(2)14(16)17-13(11)12(9)15/h10-13H,1,4-8H2,2-3H3 1156.0;1651.0;1492.0;1392.0;1244.0;1144.0;1044.0;1504.0;1144.0;1044.0;1244.0;796.0;1404.0;1244.0;796.0;696.0;1404.0;1504.0;696.0;1404.0;1256.0;1056.0;1604.0;1256.0;1256.0;1156.0;1516.0;1056.0;808.0;1156.0;1663.0;1563.0;820.0 2 43.0179:[C]([C])=O;59.0481:[C]([C])[C][O];79.055:[C](=[C])[C][C]([C])[C];81.0702:[C](=[C])[C][C]([C])[C];91.0546:[C]1[C][C][C][C]C1=[C];92.0576:[C]1[C][C][C][C]C1=[C];93.0707:[C]1[C][C][C][C]C1=[C];95.0492:[C]([C])C(=[C])[C][C][O];95.0865:[C]1[C][C][C][C]C1=[C];97.1022:[C][C][C][C]([C])[C][C];105.0697:[C]1[C][C][C]([C])[C]C1=[C];107.0859:[C]1[C][C][C]([C])[C]C1=[C];111.0827:[C]([C][C])C(=[C])[C][C][O];119.0852:[C]1[C][C][C]([C][C])[C]C1=[C];121.1013:[C]1[C][C]C([C])([C])[C]C1=[C];123.1178:[C]1[C][C]C([C])([C])[C]C1=[C];125.0952:[C]([C][C][C]([C])[C]=O)[C][C];133.1007:[C]1[C][C][C][C]([C]=[C])C1([C])[C];136.1213:[C]1[C][C]C([C])([C][C])[C]C1=[C];137.0939:[C]([C])[C]([C])[C](C(=[C])[C])[C][O];145.1008:[C]1[C][C][C]2[C][C][C][C][C]2C1=[C];147.1185:[C]1[C][C][C]2[C][C][C][C][C]2C1=[C];160.1199:[C]1[C][C]([C][C])[C][C]([C]=[C])C1([C])[C];161.0953:[C]1[C][C][C]2[C][C][C][C]([C]2C1=[C])[O];173.1335:[C]1[C][C]C2([C])[C][C][C]([C])[C][C]2C1=[C];174.1391:[C]1[C][C]C2([C])[C][C][C]([C])[C][C]2C1=[C];175.1121:[C]1[C][C]([C]([C])[C]=O)[C][C]([C]=[C])[C]1[C];175.1487:[C]1[C][C]C2([C])[C][C][C]([C])[C][C]2C1=[C];177.1282:[C]1[C][C]C2([C])[C][C][C][C]([C]2C1=[C])[O];193.1595:[C]1[C][C]C2([C])[C][C][C]([C])[C]([C]2C1=[C])[O];200.1528:[C]1[C][C]C2([C])[C][C][C]([C]([C])[C])[C][C]2C1=[C];201.1633:[C]1[C][C]C2([C])[C][C][C]([C]([C])[C])[C][C]2C1=[C];217.1594:[C]1[C][C]C2([C])[C][C][C]([C]([C])[C]=O)[C][C]2C1=[C] 234.161979944 CNP0150525 C15H22O2 43.0179:[C2HO+H]+H+;59.0481:[C3H4O+2H]+H+;79.055:[C6H8-H]+;81.0702:[C6H8]+H+;91.0546:[C7H9-2H]+;92.0576:[C7H9-H]+;93.0707:[C7H9]+;95.0492:[C6H8O-H]+;95.0865:[C7H9+H]+H+;97.1022:[C7H13]+;105.0697:[C8H11-2H]+;107.0859:[C8H12-H]+;111.0827:[C7H10O]+H+;119.0852:[C9H13-2H]+;121.1013:[C9H14-H]+;123.1178:[C9H14]+H+;125.0952:[C8H12O]+H+;133.1007:[C10H14-H]+;136.1213:[C10H16]+;137.0939:[C9H13O]+;145.1008:[C11H15-2H]+;147.1185:[C11H15]+;160.1199:[C12H18-2H]+;161.0953:[C11H15O-2H]+;173.1335:[C13H19-2H]+;174.1391:[C13H19-H]+;175.1121:[C12H16O-H]+;175.1487:[C13H19]+;177.1282:[C12H18O-H]+;193.1595:[C13H19O+H]+H+;200.1528:[C15H22-2H]+;201.1633:[C15H22-H]+;217.1594:[C15H22O-H]+ UHFFFAOYSA VVFHGZOZXJXSNR 358.84060705018004 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0697_93.2;107.0859_233.1;111.0827_32.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;133.1007_126.5;136.1213_32.0;137.0939_28.6;145.1008_36.6;147.1185_44.0;160.1199_159.8;161.0953_32.6;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;200.1528_32.0;201.1633_30.0;217.1594_50.0 33 63 722 722_CNP0150525 0.7484606644164716 0.4895138869759062 InChI=1S/C15H22O2/c1-9-5-4-7-15(3)8-6-11-10(2)14(16)17-13(11)12(9)15/h10-11,13H,4-8H2,1-3H3 1156.0;1651.0;1492.0;1392.0;1244.0;1144.0;1044.0;1504.0;1144.0;1044.0;1244.0;796.0;1404.0;1244.0;796.0;696.0;1404.0;1504.0;696.0;1404.0;1256.0;1056.0;1604.0;1256.0;1256.0;1156.0;1516.0;1056.0;808.0;1156.0;1663.0;1563.0;820.0 2 43.0179:[C]([C])=O;59.0481:[C]([C])[C][O];79.055:[C]([C])=[C][C]([C])[C];81.0702:[C]([C])=[C][C]([C])[C];91.0546:[C]1[C][C][C]([C])[C]=[C]1;92.0576:[C]1[C][C][C]([C])[C]=[C]1;93.0707:[C]1[C][C][C]([C])[C]=[C]1;95.0492:[C]([C])C([C])=[C][C][O];95.0865:[C]1[C][C][C]([C])[C]=[C]1;97.1022:[C][C][C][C]([C])[C][C];105.0697:[C]1[C][C]C([C])([C])[C]=[C]1;107.0859:[C]1[C][C][C]([C])[C]=C1[C];111.0827:[C]([C][C])C([C])=[C][C][O];119.0852:[C]1[C][C]C([C])([C][C])[C]=[C]1;121.1013:[C]1[C][C]C([C])([C])[C]=C1[C];123.1178:[C]1[C][C]C([C])([C])[C]=C1[C];125.0952:[C]([C][C][C]([C])[C]=O)[C][C];133.1007:[C]1[C][C][C]C(=[C][C])C1([C])[C];136.1213:[C]1[C][C]C([C])([C][C])[C]=C1[C];137.0939:[C]([C])[C]([C])C(=C([C])[C])[C][O];145.1008:[C]1[C][C]C2([C])[C][C][C][C]C2=[C]1;147.1185:[C]1[C][C]C2([C])[C][C][C][C]C2=[C]1;160.1199:[C]1[C][C]([C][C])[C]C(=[C][C])C1([C])[C];161.0953:[C]1[C][C]C2([C])[C][C][C][C](C2=[C]1)[O];173.1335:[C]1[C][C]C2([C])[C][C][C]([C][C])[C]C2=[C]1;174.1391:[C]1[C][C]C2([C])[C][C][C]([C][C])[C]C2=[C]1;175.1121:[C]1[C][C]([C]([C])[C]=O)[C]C(=[C][C])[C]1[C];175.1487:[C]1[C][C]C2([C])[C][C][C]([C][C])[C]C2=[C]1;177.1282:[C]1[C][C]C2([C])[C][C][C][C](C2=C1[C])[O];193.1595:[C]1[C][C]C2([C])[C][C][C]([C][C])[C](C2=[C]1)[O];200.1528:[C]1[C][C]C2([C])[C][C][C]([C]([C])[C])[C]C2=C1[C];201.1633:[C]1[C][C]C2([C])[C][C][C]([C]([C])[C])[C]C2=C1[C];217.1594:[C]1[C][C]C2([C])[C][C][C]([C]([C])[C]=O)[C]C2=C1[C] 234.161979944 CNP0267642 C15H22O2 43.0179:[C2HO+H]+H+;59.0481:[C3H4O+2H]+H+;79.055:[C6H8-H]+;81.0702:[C6H8]+H+;91.0546:[C7H9-2H]+;92.0576:[C7H9-H]+;93.0707:[C7H9]+;95.0492:[C6H8O-H]+;95.0865:[C7H9+H]+H+;97.1022:[C7H13]+;105.0697:[C8H11-2H]+;107.0859:[C8H12-H]+;111.0827:[C7H10O]+H+;119.0852:[C9H13-2H]+;121.1013:[C9H14-H]+;123.1178:[C9H14]+H+;125.0952:[C8H12O]+H+;133.1007:[C10H14-H]+;136.1213:[C10H16]+;137.0939:[C9H13O]+;145.1008:[C11H15-2H]+;147.1185:[C11H15]+;160.1199:[C12H18-2H]+;161.0953:[C11H15O-2H]+;173.1335:[C13H19-2H]+;174.1391:[C13H19-H]+;175.1121:[C12H16O-H]+;175.1487:[C13H19]+;177.1282:[C12H18O-H]+;193.1595:[C13H19O+H]+H+;200.1528:[C15H22-2H]+;201.1633:[C15H22-H]+;217.1594:[C15H22O-H]+ UHFFFAOYSA IVACOVAJGWWAAS 358.84060705018004 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0697_93.2;107.0859_233.1;111.0827_32.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;133.1007_126.5;136.1213_32.0;137.0939_28.6;145.1008_36.6;147.1185_44.0;160.1199_159.8;161.0953_32.6;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;200.1528_32.0;201.1633_30.0;217.1594_50.0 33 63 722 722_CNP0267642 0.7485264537444037 0.4894448814113787 InChI=1S/C15H22O2/c1-11(2)9-14(16)10-13(4)15(17)7-5-12(3)6-8-15/h5,9-10,17H,6-8H2,1-4H3 1044.0;1144.0;1455.0;796.0;908.0;808.0;708.0;712.0;808.0;1291.0;896.0;1091.0;348.0;1072.0;972.0;1172.0;448.0;908.0;708.0;796.0;908.0;696.0;708.0;972.0;1056.0;1639.0;1203.0;1103.0;1103.0;360.0 2 43.0179:[C]([C])[O];59.0481:[C]([C])([C])[O];79.055:C([C])([C])=[C][C][C];81.0702:[C][C]=C([C])[C][C];91.0546:[C]1[C]=C([C])[C][C][C]1;92.0576:[C]1[C]=C([C])[C][C][C]1;93.0707:[C]1[C]=C([C])[C][C][C]1;95.0492:C([C])([C])=[C]C([C])=O;95.0865:[C]1[C]=C([C])[C][C][C]1;105.0697:C([C])([C])=[C][C][C]=[C][C];106.0406:[C]([C])=[C]C([C]=[C][C])=O;107.0859:C([C])([C])=[C][C][C]=[C][C];111.0827:[C]1[C]=C([C])[C][C][C]1[O];119.0852:[C]1[C]=C([C])[C][C][C]1[C][C];121.1013:[C]1[C]=C([C])[C][C][C]1[C][C];123.1178:[C]1[C]=C([C])[C][C][C]1[C][C];125.0952:C([C])([C])=[C]C([C]=[C][C])=O;131.0851:[C]1[C]=C([C])[C][C][C]1C([C])=[C];133.1007:[C]1[C]=C([C])[C][C][C]1C([C])=[C];135.08:[C]1[C]=[C][C][C]C1(C([C])=[C])[O];136.1213:[C]1[C]=C([C])[C][C][C]1C([C])=[C];137.0939:[C]1[C]=[C][C][C]C1(C([C])=[C])[O];161.0953:[C]1[C]=C([C])[C][C][C]1C([C])=[C][C]=O;175.1121:[C]1[C]=C([C])[C][C][C]1C([C])=[C]C([C])=O;177.1282:[C]([C])[C]([C])C([C])=[C]C([C]=C([C])[C])=O;193.1595:[C]([C]=[C][C])[C](C([C])=[C][C][C]=C([C])[C])[O];199.1477:[C]1[C]=C([C])[C][C][C]1C([C])=[C][C][C]=C([C])[C];200.1528:[C]1[C]=C([C])[C][C][C]1C([C])=[C][C][C]=C([C])[C];201.1633:[C]1[C]=C([C])[C][C][C]1C([C])=[C][C][C]=C([C])[C];217.1594:[C]1[C]=C([C])[C][C][C]1C([C])=[C]C([C]=C([C])[C])=O 234.161979944 CNP0425552 C15H22O2 43.0179:[C2H3O]+;59.0481:[C3H5O+H]+H+;79.055:[C6H8-H]+;81.0702:[C6H10-H]+;91.0546:[C7H9-2H]+;92.0576:[C7H9-H]+;93.0707:[C7H9]+;95.0492:[C6H8O-H]+;95.0865:[C7H9+H]+H+;105.0697:[C8H11-2H]+;106.0406:[C7H8O-2H]+;107.0859:[C8H11]+;111.0827:[C7H11O]+;119.0852:[C9H12-H]+;121.1013:[C9H12]+H+;123.1178:[C9H12+2H]+H+;125.0952:[C8H11O+H]+H+;131.0851:[C10H13-2H]+;133.1007:[C10H13]+;135.08:[C9H12O-H]+;136.1213:[C10H13+2H]+H+;137.0939:[C9H12O]+H+;161.0953:[C11H13O]+;175.1121:[C12H14O]+H+;177.1282:[C12H16O]+H+;193.1595:[C13H18O+2H]+H+;199.1477:[C15H20-H]+;200.1528:[C15H20]+;201.1633:[C15H20]+H+;217.1594:[C15H20O]+H+ UHFFFAOYSA OWUWKGDMPZLWFL 358.7900221754223 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;105.0697_93.2;106.0406_27.3;107.0859_233.1;111.0827_32.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;131.0851_93.2;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;161.0953_32.6;175.1121_36.0;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 30 63 722 722_CNP0425552 0.7488958309007364 0.4855916503843294 InChI=1S/C15H22O2/c1-9-5-4-6-15(3)8-13-11(7-12(9)15)10(2)14(16)17-13/h10-13H,1,4-8H2,2-3H3 1156.0;1651.0;1492.0;1044.0;1244.0;1144.0;1044.0;1504.0;1144.0;1404.0;1244.0;796.0;1416.0;1244.0;796.0;696.0;1504.0;1504.0;696.0;1404.0;1256.0;1056.0;1604.0;1256.0;1256.0;1156.0;1516.0;1056.0;808.0;1156.0;1663.0;1563.0;820.0 2 43.0179:[C]([C])=O;59.0481:[C]([C])[C][O];79.055:C(=[C])([C])[C][C][C];81.0702:[C]([C])C(=[C])[C][C];91.0546:[C]1[C][C][C][C]C1=[C];92.0576:[C]1[C][C][C][C]C1=[C];93.0707:[C]1[C][C][C][C]C1=[C];95.0492:[C]([C])([C][C][C])[C]=O;95.0865:[C]1[C][C][C][C]C1=[C];97.1022:[C][C][C][C]([C])[C][C];105.0697:[C]1[C][C][C][C]([C])C1=[C];107.0859:[C]1[C][C][C]([C])[C]C1=[C];111.0827:[C]([C])([C]([C])[C][C])[C]=O;119.0852:[C]1[C][C][C]([C])[C]([C])C1=[C];121.1013:[C]1[C][C][C]([C])[C]([C])C1=[C];123.1178:[C]1[C][C][C]([C])[C]([C])C1=[C];133.1007:[C](=[C])[C]1[C][C][C][C]C1([C])[C];135.08:C(=[C])([C])[C][C][C][C]([C])[C]=O;136.1213:[C]1[C][C]C([C])([C])[C]([C])C1=[C];137.0939:C(=[C])([C])[C][C][C][C]([C])[C]=O;145.1008:[C]1[C][C][C]2[C][C][C][C][C]2C1=[C];147.1185:[C]1[C][C][C]2[C][C][C][C][C]2C1=[C];160.1199:[C](=[C])[C]1[C][C]([C][C])[C][C]C1([C])[C];161.0953:[C]1[C][C][C]2[C][C]([C][C][C]2C1=[C])[O];173.1335:[C]1[C][C]C2([C])[C][C][C]([C][C]2C1=[C])[C];174.1391:[C]1[C][C]C2([C])[C][C][C]([C][C]2C1=[C])[C];175.1121:[C](=[C])[C]1[C][C]([C]([C])[C]=O)[C][C][C]1[C];175.1487:[C]1[C][C]C2([C])[C][C][C]([C][C]2C1=[C])[C];177.1282:[C]1[C][C]C2([C])[C][C]([C][C][C]2C1=[C])[O];193.1595:[C]1[C][C]C2([C])[C][C]([C]([C][C]2C1=[C])[C])[O];200.1528:[C]1[C][C]C2([C])[C][C][C]([C][C]2C1=[C])[C]([C])[C];201.1633:[C]1[C][C]C2([C])[C][C][C]([C][C]2C1=[C])[C]([C])[C];217.1594:[C]1[C][C]C2([C])[C][C][C]([C][C]2C1=[C])[C]([C])[C]=O 234.161979944 CNP0193646 C15H22O2 43.0179:[C2HO+H]+H+;59.0481:[C3H4O+2H]+H+;79.055:[C6H8-H]+;81.0702:[C6H9]+;91.0546:[C7H9-2H]+;92.0576:[C7H9-H]+;93.0707:[C7H9]+;95.0492:[C6H8O-H]+;95.0865:[C7H9+H]+H+;97.1022:[C7H12]+H+;105.0697:[C8H11-2H]+;107.0859:[C8H12-H]+;111.0827:[C7H10O]+H+;119.0852:[C9H13-2H]+;121.1013:[C9H14-H]+;123.1178:[C9H14]+H+;133.1007:[C10H14-H]+;135.08:[C9H12O-H]+;136.1213:[C10H16]+;137.0939:[C9H12O]+H+;145.1008:[C11H15-2H]+;147.1185:[C11H15]+;160.1199:[C12H18-2H]+;161.0953:[C11H15O-2H]+;173.1335:[C13H19-2H]+;174.1391:[C13H19-H]+;175.1121:[C12H16O-H]+;175.1487:[C13H19]+;177.1282:[C12H18O-H]+;193.1595:[C13H19O+H]+H+;200.1528:[C15H22-2H]+;201.1633:[C15H22-H]+;217.1594:[C15H22O-H]+ UHFFFAOYSA YYJRTJYCOMIDIC 355.9653918684193 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0697_93.2;107.0859_233.1;111.0827_32.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;145.1008_36.6;147.1185_44.0;160.1199_159.8;161.0953_32.6;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;200.1528_32.0;201.1633_30.0;217.1594_50.0 33 63 722 722_CNP0193646 0.7462157529666136 0.485570204340473 InChI=1S/C15H22O2/c1-9-5-4-6-15(3)8-13-11(7-12(9)15)10(2)14(16)17-13/h10-11,13H,4-8H2,1-3H3 1156.0;1651.0;1492.0;1044.0;1244.0;1144.0;1044.0;1516.0;1144.0;1404.0;1244.0;796.0;1416.0;1244.0;796.0;696.0;1504.0;1504.0;696.0;1404.0;1256.0;1056.0;1604.0;1256.0;1256.0;1156.0;1516.0;1056.0;808.0;1156.0;1663.0;1563.0;820.0 2 43.0179:[C]([C])=O;59.0481:[C]([C])[C][O];79.055:C([C])([C])=[C][C][C];81.0702:[C]([C])C([C])=[C][C];91.0546:[C]1[C][C][C]([C])[C]=[C]1;92.0576:[C]1[C][C][C]([C])[C]=[C]1;93.0707:[C]1[C][C][C]([C])[C]=[C]1;95.0492:[C]([C])([C][C][C])[C]=O;95.0865:[C]1[C][C][C]([C])[C]=[C]1;97.1022:[C][C][C][C]([C])[C][C];105.0697:[C]1[C][C][C]([C])C([C])=[C]1;107.0859:[C]1[C][C][C]([C])[C]=C1[C];111.0827:[C]([C])([C]([C])[C][C])[C]=O;119.0852:[C]1[C][C]C([C])([C])C([C])=[C]1;121.1013:[C]1[C][C][C]([C])C([C])=C1[C];123.1178:[C]1[C][C][C]([C])C([C])=C1[C];133.1007:[C]([C])=C1[C][C][C][C]C1([C])[C];135.08:C([C])([C])=[C][C][C][C]([C])[C]=O;136.1213:[C]1[C][C]C([C])([C])C([C])=C1[C];137.0939:C([C])([C])=[C][C][C][C]([C])[C]=O;145.1008:[C]1[C][C]C2([C])[C][C][C][C]C2=[C]1;147.1185:[C]1[C][C]C2([C])[C][C][C][C]C2=[C]1;160.1199:[C]([C])=C1[C][C]([C][C])[C][C]C1([C])[C];161.0953:[C]1[C][C]C2([C])[C][C]([C][C]C2=[C]1)[O];173.1335:[C]1[C][C]C2([C])[C][C][C]([C]C2=[C]1)[C][C];174.1391:[C]1[C][C]C2([C])[C][C][C]([C]C2=[C]1)[C][C];175.1121:[C]([C])=C1[C][C]([C]([C])[C]=O)[C][C][C]1[C];175.1487:[C]1[C][C]C2([C])[C][C][C]([C]C2=[C]1)[C][C];177.1282:[C]1[C][C]C2([C])[C][C]([C][C]C2=C1[C])[O];193.1595:[C]1[C][C]C2([C])[C][C]([C]([C]C2=[C]1)[C][C])[O];200.1528:[C]1[C][C]C2([C])[C][C][C]([C]C2=C1[C])[C]([C])[C];201.1633:[C]1[C][C]C2([C])[C][C][C]([C]C2=C1[C])[C]([C])[C];217.1594:[C]1[C][C]C2([C])[C][C][C]([C]C2=C1[C])[C]([C])[C]=O 234.161979944 CNP0206811 C15H22O2 43.0179:[C2HO+H]+H+;59.0481:[C3H4O+2H]+H+;79.055:[C6H8-H]+;81.0702:[C6H9]+;91.0546:[C7H9-2H]+;92.0576:[C7H9-H]+;93.0707:[C7H9]+;95.0492:[C6H8O-H]+;95.0865:[C7H9+H]+H+;97.1022:[C7H12]+H+;105.0697:[C8H11-2H]+;107.0859:[C8H12-H]+;111.0827:[C7H10O]+H+;119.0852:[C9H13-2H]+;121.1013:[C9H14-H]+;123.1178:[C9H14]+H+;133.1007:[C10H14-H]+;135.08:[C9H12O-H]+;136.1213:[C10H16]+;137.0939:[C9H12O]+H+;145.1008:[C11H15-2H]+;147.1185:[C11H15]+;160.1199:[C12H18-2H]+;161.0953:[C11H15O-2H]+;173.1335:[C13H19-2H]+;174.1391:[C13H19-H]+;175.1121:[C12H16O-H]+;175.1487:[C13H19]+;177.1282:[C12H18O-H]+;193.1595:[C13H19O+H]+H+;200.1528:[C15H22-2H]+;201.1633:[C15H22-H]+;217.1594:[C15H22O-H]+ UHFFFAOYSA WCKUJGKZDWKKKF 355.9496707385371 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0697_93.2;107.0859_233.1;111.0827_32.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;145.1008_36.6;147.1185_44.0;160.1199_159.8;161.0953_32.6;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;200.1528_32.0;201.1633_30.0;217.1594_50.0 33 63 722 722_CNP0206811 0.7463839355644727 0.4853047724531025 InChI=1S/C15H22O2/c1-10(2)12-7-5-11(3)6-8-14-15(4,17-14)9-13(12)16/h5,14H,6-9H2,1-4H3 696.0;1504.0;1408.0;796.0;1244.0;1144.0;1044.0;796.0;1144.0;1504.0;1244.0;1508.0;796.0;696.0;1244.0;796.0;696.0;696.0;1539.0;796.0;696.0;696.0;1539.0;1639.0;1244.0;1616.0;1244.0;1516.0;796.0;696.0;1663.0;1563.0;820.0 2 43.0179:[C]([C])=O;59.0481:[C]([C])[C][O];79.055:[C]([C]=C([C])[C])[C];81.0702:[C][C]=C([C])[C][C];91.0546:[C]([C]=[C][C])[C]=[C][C];92.0576:[C]([C]=[C][C])[C]=[C][C];93.0707:[C]([C]=[C][C])[C]=[C][C];95.0492:C([C])([C])=C([C])[C]=O;95.0865:[C]([C]=[C][C])[C]=[C][C];97.1022:[C][C]=C([C])[C][C][C];105.0697:[C]([C]=C([C])[C])[C]=[C][C];106.0406:[C]([C])C(=[C][C])C([C])=O;107.0859:[C]([C]=[C][C])[C]=C([C])[C];111.0827:C([C])([C])=C([C])C([C])=O;119.0852:[C]([C]=C([C])[C][C])[C]=[C][C];121.1013:[C]([C]=C([C])[C])[C]=C([C])[C];123.1178:[C]([C]=C([C])[C])[C]=C([C])[C];125.0952:[C]([C]C([C])=[C])[C]1[C]([C])O1;133.1007:[C]([C]=C([C])[C])C(=C([C])[C])[C];135.08:[C]([C]=[C][C])C(=C([C])[C])[C]=O;136.1213:[C]([C]=C([C])[C][C])[C]=C([C])[C];137.0939:[C]([C]=[C][C])C(=C([C])[C])[C]=O;147.1185:[C]([C]=C([C])[C])C(=C([C])[C])[C][C];160.1199:[C]([C]=C([C])[C][C])C(=C([C])[C])[C][C];161.0953:[C]([C]=C([C])[C][C])C(=[C][C])C([C])=O;174.1391:[C]([C]=C([C])[C][C][C][C][C])[C]=C([C])[C];175.1121:[C]([C]=C([C])[C][C][C]1[C]([C])O1)[C]=[C][C];175.1487:[C]([C]=C([C])[C][C][C][C][C])[C]=C([C])[C];177.1282:[C]([C]=C([C])[C][C])C(=C([C])[C])C([C])=O;193.1595:[C]([C]=C([C])[C][C][C]1[C]([C])O1)[C]=C([C])[C];200.1528:[C]1[C]=C([C])[C][C][C][C]([C])[C][C]C1=C([C])[C];201.1633:[C]1[C]=C([C])[C][C][C][C]([C])[C][C]C1=C([C])[C];217.1594:[C]1[C]=C([C])[C][C][C][C]([C])[C]C(C1=C([C])[C])=O 234.161979944 CNP0145423 C15H22O2 43.0179:[C2H2O]+H+;59.0481:[C3H5O+H]+H+;79.055:[C6H8-H]+;81.0702:[C6H10-H]+;91.0546:[C7H9-2H]+;92.0576:[C7H9-H]+;93.0707:[C7H9]+;95.0492:[C6H8O-H]+;95.0865:[C7H9+H]+H+;97.1022:[C7H11+H]+H+;105.0697:[C8H11-2H]+;106.0406:[C7H8O-2H]+;107.0859:[C8H12-H]+;111.0827:[C7H10O]+H+;119.0852:[C9H13-2H]+;121.1013:[C9H14-H]+;123.1178:[C9H14]+H+;125.0952:[C8H12O]+H+;133.1007:[C10H14-H]+;135.08:[C9H12O-H]+;136.1213:[C10H16]+;137.0939:[C9H12O]+H+;147.1185:[C11H16-H]+;160.1199:[C12H18-2H]+;161.0953:[C11H15O-2H]+;174.1391:[C13H20-2H]+;175.1121:[C12H17O-2H]+;175.1487:[C13H20-H]+;177.1282:[C12H18O-H]+;193.1595:[C13H20O]+H+;200.1528:[C15H22-2H]+;201.1633:[C15H22-H]+;217.1594:[C15H22O-H]+ UHFFFAOYSA BRHJBHVGLHMQCU 355.7550945638286 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0697_93.2;106.0406_27.3;107.0859_233.1;111.0827_32.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;147.1185_44.0;160.1199_159.8;161.0953_32.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;200.1528_32.0;201.1633_30.0;217.1594_50.0 33 63 722 722_CNP0145423 0.7468696150075408 0.4832579646831715 InChI=1S/C15H22O2/c1-11(2)9-14(16)15(17)12(3)10-13-7-5-4-6-8-13/h4-5,7,9,12,15,17H,6,8,10H2,1-3H3 1060.0;696.0;348.0;448.0;1244.0;448.0;348.0;708.0;448.0;1144.0;796.0;696.0;1044.0;348.0;448.0;808.0;808.0;708.0;796.0;696.0;708.0;972.0;1056.0;1256.0;1203.0;1103.0;1103.0;360.0 2 43.0179:[C]([C])=O;59.0481:[C]([C])[C][O];79.055:[C]1=[C][C][C][C]=[C]1;81.0702:[C]1=[C][C][C][C]=[C]1;91.0546:[C](=[C])[C]=[C][C][C][C];92.0576:[C]1=[C][C][C]C(=[C]1)[C];93.0707:[C]1=[C][C][C]C(=[C]1)[C];95.0492:C([C])([C])=[C]C([C])=O;95.0865:[C]1=[C][C][C]C(=[C]1)[C];97.1022:[C]([C])C(=[C])[C][C][C];105.0697:[C]1=[C][C][C]C(=[C]1)[C][C];107.0859:[C]1=[C][C][C]C(=[C]1)[C][C];111.0827:[C]([C])([C]C(=[C])[C])[C][O];121.1013:[C]1=[C][C][C]C(=[C]1)[C][C][C];123.1178:[C]1=[C][C][C]C(=[C]1)[C][C][C];125.0952:C([C])([C])=[C]C([C][C][C])=O;131.0851:[C]1=[C][C][C]C(=[C]1)[C][C]([C])[C];133.1007:[C]1=[C][C][C]C(=[C]1)[C][C]([C])[C];135.08:[C]1=[C][C][C]C(=[C]1)[C][C][C][O];137.0939:[C]1=[C][C][C]C(=[C]1)[C][C][C][O];161.0953:[C]1=[C][C][C]C(=[C]1)[C][C]([C])[C][C]=O;175.1121:[C]1=[C][C][C]C(=[C]1)[C][C]([C])[C]C([C])=O;177.1282:C([C])([C])=[C]C([C][C]([C])[C]C(=[C])[C])=O;193.1595:[C]([C])C(=[C])[C][C]([C])[C]C([C]=C([C])[C])=O;199.1477:[C]1=[C][C][C]C(=[C]1)[C][C]([C])[C][C][C]=C([C])[C];200.1528:[C]1=[C][C][C]C(=[C]1)[C][C]([C])[C][C][C]=C([C])[C];201.1633:[C]1=[C][C][C]C(=[C]1)[C][C]([C])[C][C][C]=C([C])[C];217.1594:[C]1=[C][C][C]C(=[C]1)[C][C]([C])[C]C([C]=C([C])[C])=O 234.161979944 CNP0253506 C15H22O2 43.0179:[C2HO+H]+H+;59.0481:[C3H6O]+H+;79.055:[C6H7]+;81.0702:[C6H7+H]+H+;91.0546:[C7H9-2H]+;92.0576:[C7H9-H]+;93.0707:[C7H9]+;95.0492:[C6H7O]+;95.0865:[C7H9+H]+H+;97.1022:[C7H11+H]+H+;105.0697:[C8H10-H]+;107.0859:[C8H10]+H+;111.0827:[C7H11O]+;121.1013:[C9H13]+;123.1178:[C9H13+H]+H+;125.0952:[C8H11O+H]+H+;131.0851:[C10H12-H]+;133.1007:[C10H12]+H+;135.08:[C9H12O-H]+;137.0939:[C9H12O]+H+;161.0953:[C11H13O]+;175.1121:[C12H14O]+H+;177.1282:[C12H16O]+H+;193.1595:[C13H18O+2H]+H+;199.1477:[C15H20-H]+;200.1528:[C15H20]+;201.1633:[C15H20]+H+;217.1594:[C15H20O]+H+ UHFFFAOYSA ZKNLFTOBEMGDRP 354.25467187466955 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0697_93.2;107.0859_233.1;111.0827_32.6;121.1013_46.0;123.1178_86.6;125.0952_73.3;131.0851_93.2;133.1007_126.5;135.08_34.6;137.0939_28.6;161.0953_32.6;175.1121_36.0;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 28 63 722 722_CNP0253506 0.7450618296339258 0.4831415173243262 InChI=1S/C15H22O2/c1-12-5-4-9-15(2,3)14(12)7-6-13(11-17)8-10-16/h6,10-11,14H,1,4-5,7-9H2,2-3H3 348.0;1244.0;1044.0;1508.0;1244.0;1044.0;1044.0;1044.0;1244.0;1144.0;796.0;1639.0;796.0;348.0;1144.0;1160.0;1044.0;448.0;1044.0;896.0;1244.0;1291.0;896.0;796.0;796.0;696.0;448.0;1686.0;1586.0;843.0 2 43.0179:[C]([C])=O;79.055:[C]([C])C(=[C])[C][C];81.0702:[C]([C])C(=[C])[C][C];92.0576:[C]([C])C(=[C])[C][C][C];93.0707:[C](=[C])[C]([C])[C]([C])[C];95.0492:[C]([C]=C([C])[C]=O)[C];95.0865:[C](=[C])[C]([C])[C]([C])[C];97.1022:[C]([C])C([C])([C])[C][C];105.0445:[C]([C]=[C][C]=O)[C][C]=[C];106.0406:[C]([C]=[C][C]=O)[C][C]=[C];107.0859:[C]1[C][C][C]([C])[C]C1=[C];111.0827:[C]([C]=C([C][C])[C]=O)[C];121.1013:[C]1[C][C][C]([C])[C]([C])C1=[C];123.1178:[C]1[C][C]C([C])([C])[C]C1=[C];125.0952:[C]([C]=[C][C]=O)[C][C]([C])[C];133.1007:[C]1[C][C][C]([C])[C]([C][C])C1=[C];135.08:[C]([C]=C([C])[C]=O)[C]C(=[C])[C];136.1213:[C]1[C][C]C([C])([C])[C]([C])C1=[C];137.0939:[C]([C]=C([C])[C]=O)[C][C]([C])[C];160.1199:[C]1[C][C]C([C])([C])[C]([C][C]=[C])C1=[C];161.0953:[C]([C]=C([C])[C]=O)[C]([C]=[C])[C]([C])[C];173.1335:[C]1[C][C]C([C])([C])[C]([C][C]=[C][C])C1=[C];174.1391:[C]1[C][C]C([C])([C])[C]([C][C]=[C][C])C1=[C];175.1121:[C]1[C][C][C]([C])[C]([C][C]=[C][C]=O)C1=[C];175.1487:[C]1[C][C]C([C])([C])[C]([C][C]=[C][C])C1=[C];177.1282:[C]1[C][C][C]([C])[C]([C][C]=[C][C]=O)C1=[C];193.1595:[C]1[C][C]C([C])([C])[C]([C][C]=[C][C]=O)C1=[C];200.1528:[C]1[C][C]C([C])([C])[C]([C][C]=C([C][C])[C])C1=[C];201.1633:[C]1[C][C]C([C])([C])[C]([C][C]=C([C][C])[C])C1=[C];217.1594:[C]1[C][C]C([C])([C])[C]([C][C]=C([C][C])[C]=O)C1=[C] 234.161979944 CNP0206391 C15H22O2 43.0179:[C2H3O]+;79.055:[C6H9-2H]+;81.0702:[C6H9]+;92.0576:[C7H10-2H]+;93.0707:[C7H11-2H]+;95.0492:[C6H7O]+;95.0865:[C7H11]+;97.1022:[C7H13]+;105.0445:[C7H7O-2H]+;106.0406:[C7H7O-H]+;107.0859:[C8H12-H]+;111.0827:[C7H8O+2H]+H+;121.1013:[C9H14-H]+;123.1178:[C9H15]+;125.0952:[C8H11O+H]+H+;133.1007:[C10H15-2H]+;135.08:[C9H11O]+;136.1213:[C10H17-H]+;137.0939:[C9H13O]+;160.1199:[C12H18-2H]+;161.0953:[C11H15O-2H]+;173.1335:[C13H19-2H]+;174.1391:[C13H20-2H]+;175.1121:[C12H16O-H]+;175.1487:[C13H20-H]+;177.1282:[C12H16O]+H+;193.1595:[C13H19O+H]+H+;200.1528:[C15H22-2H]+;201.1633:[C15H22-H]+;217.1594:[C15H22O-H]+ UHFFFAOYSA ZFRIDJRYKJPLSS 354.1693095549291 43.0179_37.3;79.055_58.6;81.0702_35.3;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0445_28.6;106.0406_27.3;107.0859_233.1;111.0827_32.6;121.1013_46.0;123.1178_86.6;125.0952_73.3;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;160.1199_159.8;161.0953_32.6;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;200.1528_32.0;201.1633_30.0;217.1594_50.0 30 63 722 722_CNP0206391 0.745228096627148 0.4831272620715204 InChI=1S/C15H22O2/c1-9(2)11-8-15(4)10(3)6-5-7-12(15)14(17)13(11)16/h10,17H,5-8H2,1-4H3 1492.0;1539.0;1439.0;1508.0;1408.0;796.0;1308.0;1044.0;1520.0;1420.0;1408.0;1392.0;1256.0;1056.0;1156.0;960.0;1144.0;1256.0;1056.0;1244.0;1256.0;796.0;1856.0;1508.0;1056.0;972.0;1172.0;1044.0;1203.0;1103.0;1103.0;360.0 2 43.0179:[C](=[C])[O];79.055:C([C])([C])=C([C])[C];81.0702:C([C])([C])=C([C])[C];92.0576:[C]1[C][C][C][C]([C])[C]1;93.0707:[C]1[C][C][C][C]([C])[C]1;95.0492:C([C])([C])=C([C])[C]=O;95.0865:[C]1[C][C][C][C]([C])[C]1;97.1022:[C]([C])[C]([C])[C]([C])[C];105.0445:C([C])([C])=C([C])C([C])=O;106.0406:C([C])([C])=C([C])C([C])=O;107.0859:[C]1[C][C][C]C([C])([C])[C]1;111.0827:[C]([C])([C])[C]([C])[C]=[C][O];117.0696:[C]1[C][C]C(=[C])[C]([C])[C]1[C];119.0852:[C]1[C][C]C(=[C])[C]([C])[C]1[C];121.1013:[C]1[C][C]C(=[C])[C]([C])[C]1[C];123.1178:[C]1[C][C][C]C([C])([C])[C]1[C];125.0952:[C]1[C][C]C(=[C][O])[C]([C])[C]1;131.0851:[C]1[C][C]C(=[C])C([C])([C])[C]1[C];133.1007:[C]1[C][C]C(=[C])C([C])([C])[C]1[C];135.08:[C]1[C][C]C(=[C][O])C([C])([C])[C]1;136.1213:[C]1[C][C]C(=[C])C([C])([C])[C]1[C];137.0939:[C]1[C][C]C(=[C][O])[C]([C])[C]1[C];147.1185:C([C])([C])=[C][C]C([C])([C]([C])[C])[C];160.1199:[C]1[C][C][C]C([C])([C][C]=[C][C])[C]1[C];161.0953:C([C])([C])=C1[C][C]([C])C([C])=[C]C1=O;175.1121:[C]1[C][C]C2=[C]C([C][C]C2([C])[C]1[C])=O;177.1282:[C]1[C][C]C2=[C]C([C][C]C2([C])[C]1[C])=O;193.1595:[C]([C][C])[C]([C])[C]([C])[C]C(=C([C])[C])[C]=O;199.1477:[C]1[C][C]C2=[C][C]C([C]C2([C])[C]1[C])=C([C])[C];200.1528:[C]1[C][C]C2=[C][C]C([C]C2([C])[C]1[C])=C([C])[C];201.1633:[C]1[C][C]C2=[C][C]C([C]C2([C])[C]1[C])=C([C])[C];217.1594:[C]1[C][C]C2=[C]C(C([C]C2([C])[C]1[C])=C([C])[C])=O 234.161979944 CNP0399316 C15H22O2 43.0179:[C2HO+H]+H+;79.055:[C6H8-H]+;81.0702:[C6H8]+H+;92.0576:[C7H10-2H]+;93.0707:[C7H10-H]+;95.0492:[C6H8O-H]+;95.0865:[C7H10]+H+;97.1022:[C7H13]+;105.0445:[C7H7O-2H]+;106.0406:[C7H7O-H]+;107.0859:[C8H12-H]+;111.0827:[C7H10O]+H+;117.0696:[C9H11-2H]+;119.0852:[C9H11]+;121.1013:[C9H11+H]+H+;123.1178:[C9H15]+;125.0952:[C8H11O+H]+H+;131.0851:[C10H13-2H]+;133.1007:[C10H13]+;135.08:[C9H13O-2H]+;136.1213:[C10H13+2H]+H+;137.0939:[C9H14O-H]+;147.1185:[C11H17-2H]+;160.1199:[C12H18-2H]+;161.0953:[C11H12O]+H+;175.1121:[C12H14O]+H+;177.1282:[C12H14O+2H]+H+;193.1595:[C13H21O]+;199.1477:[C15H20-H]+;200.1528:[C15H20]+;201.1633:[C15H20]+H+;217.1594:[C15H20O]+H+ UHFFFAOYSA PIGIXBXGOOKXOZ 354.15885967044863 43.0179_37.3;79.055_58.6;81.0702_35.3;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0445_28.6;106.0406_27.3;107.0859_233.1;111.0827_32.6;117.0696_86.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;131.0851_93.2;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;147.1185_44.0;160.1199_159.8;161.0953_32.6;175.1121_36.0;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 32 63 722 722_CNP0399316 0.7455405626531802 0.482273637313091 InChI=1S/C15H22O2/c1-9-11(16)7-10-8-14(4)6-5-13(2,3)12(14)15(9,10)17/h10,12,17H,1,5-8H2,2-4H3 696.0;1492.0;1244.0;1256.0;1044.0;1144.0;1156.0;1056.0;1244.0;1392.0;796.0;1392.0;1492.0;1492.0;1392.0;1156.0;1256.0;1056.0;1156.0;1056.0;1056.0;1056.0;1044.0;696.0;1203.0;1103.0;1103.0;360.0 2 43.0179:[C]([C])=O;81.0702:[C]([C])[C][C]([C])[C];93.0707:[C]1[C][C]([C])[C][C]1[C];95.0492:C1(=[C])C([C][C][C]1)=O;95.0865:[C]1[C][C]([C])[C][C]1[C];97.1022:[C]1[C][C]([C])[C][C]1[C];105.0445:C1(=[C])C([C][C]([C])[C]1)=O;106.0406:C1(=[C])C([C][C]([C])[C]1)=O;107.0859:[C]1[C][C]([C])[C]C1([C])[C];111.0827:[C]([C][C]=O)[C][C]([C])[C];123.1178:[C]1[C]C([C])([C])[C]C1([C])[C];125.0952:[C](=[C])[C]([C]C([C])([C])[C])[O];135.08:[C](=[C])C([C][C][C][C]([C])[C])=O;136.1213:[C][C]C([C])([C])[C]C([C])([C])[C];137.0939:[C](=[C])C([C][C][C][C]([C])[C])=O;147.1185:[C]1[C]C([C])([C])[C]2C1([C])[C][C][C]2;160.1199:[C]1[C]C([C])([C])[C]2C1([C])[C][C]([C])[C]2;161.0953:C1(=[C])C([C][C]2[C]C([C])([C])[C][C]12)=O;173.1335:[C]1[C]C([C])([C])[C]2C1([C])[C][C][C]2[C]=[C];174.1391:[C]1[C]C([C])([C])[C]2C1([C])[C][C][C]2[C]=[C];175.1121:[C]([C])C1([C])[C][C]2[C]C(C(=[C])[C]2[C]1)=O;175.1487:[C]1[C]C([C])([C])[C]2C1([C])[C][C][C]2[C]=[C];177.1282:[C]1[C][C]([C])[C]2C1([C])[C][C]C2([C]=[C])[O];193.1595:[C]1[C]C([C])([C])[C]2C1([C])[C][C]C2([C]=[C])[O];199.1477:[C]1[C]C([C])([C])[C]2C1([C])[C][C]3[C][C]C(=[C])[C]32;200.1528:[C]1[C]C([C])([C])[C]2C1([C])[C][C]3[C][C]C(=[C])[C]32;201.1633:[C]1[C]C([C])([C])[C]2C1([C])[C][C]3[C][C]C(=[C])[C]32;217.1594:[C]1[C]C([C])([C])[C]2C1([C])[C][C]3[C]C(C(=[C])[C]32)=O 234.161979944 CNP0229666 C15H22O2 43.0179:[C2H2O]+H+;81.0702:[C6H10-H]+;93.0707:[C7H11-2H]+;95.0492:[C6H4O+2H]+H+;95.0865:[C7H11]+;97.1022:[C7H11+H]+H+;105.0445:[C7H6O-H]+;106.0406:[C7H6O]+;107.0859:[C8H13-2H]+;111.0827:[C7H10O]+H+;123.1178:[C9H16-H]+;125.0952:[C8H12O]+H+;135.08:[C9H12O-H]+;136.1213:[C10H17-H]+;137.0939:[C9H12O]+H+;147.1185:[C11H16-H]+;160.1199:[C12H18-2H]+;161.0953:[C11H12O]+H+;173.1335:[C13H18-H]+;174.1391:[C13H18]+;175.1121:[C12H14O]+H+;175.1487:[C13H18]+H+;177.1282:[C12H17O]+;193.1595:[C13H20O]+H+;199.1477:[C15H20-H]+;200.1528:[C15H20]+;201.1633:[C15H20]+H+;217.1594:[C15H20O]+H+ UHFFFAOYSA HNSDLIGSLVJPQF 353.5331057650789 43.0179_37.3;81.0702_35.3;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0445_28.6;106.0406_27.3;107.0859_233.1;111.0827_32.6;123.1178_86.6;125.0952_73.3;135.08_34.6;136.1213_32.0;137.0939_28.6;147.1185_44.0;160.1199_159.8;161.0953_32.6;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 28 63 722 722_CNP0229666 0.7452044763367345 0.4801149913008928 InChI=1S/C15H22O2/c1-8-5-11(16)15(4)12(8)9-6-14(2,3)7-10(9)13(15)17/h5,9-10,12-13,17H,6-7H2,1-4H3 1060.0;1492.0;1244.0;1044.0;1539.0;1439.0;1439.0;1144.0;796.0;696.0;1256.0;1056.0;1044.0;1492.0;1392.0;796.0;1392.0;1392.0;1392.0;1156.0;1056.0;1520.0;1420.0;1056.0;1320.0;1056.0;960.0;1203.0;1103.0;1103.0;360.0 2 43.0179:[C]([C])=O;59.0481:[C]([C])[C][O];79.055:[C]1[C][C]([C])[C][C]1;81.0702:[C]1[C][C]([C])[C][C]1;91.0546:C1([C])=[C][C][C]([C])[C]1;92.0576:C1([C])=[C][C][C]([C])[C]1;93.0707:C1([C])=[C][C][C]([C])[C]1;95.0492:[C]1=[C]C([C]([C])[C]1)=O;95.0865:[C]1[C]C([C])([C])[C][C]1;97.1022:[C]1[C]C([C])([C])[C][C]1;105.0697:[C]1[C]C([C])([C])[C][C]1[C];107.0859:[C]1[C]C([C])([C])[C][C]1[C];111.0827:[C]1[C][C]([C])[C][C]1[C][O];121.1013:C([C])(=[C])[C][C][C][C]([C])[C];123.1178:C([C])(=[C])[C][C][C][C]([C])[C];125.0952:[C]1[C]C([C])([C])[C][C]1[C][O];135.08:C1([C])=[C]C([C]([C])[C]1[C][C])=O;136.1213:C([C])(=[C])[C][C][C]C([C])([C])[C];137.0939:C([C])(=[C])[C]1[C][C][C]([C]1[C])[O];147.1185:[C]12[C]C([C])([C])[C][C]1[C][C]([C])[C]2;161.0953:C1([C])=[C]C(C2([C])[C]1[C][C]([C])[C]2)=O;173.1335:[C]([C])[C]1[C]2[C]C([C])([C])[C][C]2[C][C]1[C];174.1391:[C]([C])[C]1[C]2[C]C([C])([C])[C][C]2[C][C]1[C];175.1121:C1([C])=[C]C(C2([C])[C]1[C]([C])[C]([C])[C]2)=O;175.1487:[C]([C])[C]1[C]2[C]C([C])([C])[C][C]2[C][C]1[C];177.1282:[C]12[C]C([C])([C])[C][C]1[C]C([C])([C]=O)[C]2;193.1595:[C]([C])[C]1[C]2[C]C([C])([C])[C][C]2[C]([C]1[C])[O];199.1477:C1([C])=[C][C]C2([C])[C]1[C]3[C]C([C])([C])[C][C]3[C]2;200.1528:C1([C])=[C][C]C2([C])[C]1[C]3[C]C([C])([C])[C][C]3[C]2;201.1633:C1([C])=[C][C]C2([C])[C]1[C]3[C]C([C])([C])[C][C]3[C]2;217.1594:C1([C])=[C]C(C2([C])[C]1[C]3[C]C([C])([C])[C][C]3[C]2)=O 234.161979944 CNP0145370 C15H22O2 43.0179:[C2HO+H]+H+;59.0481:[C3H5O+H]+H+;79.055:[C6H9-2H]+;81.0702:[C6H9]+;91.0546:[C7H8-H]+;92.0576:[C7H8]+;93.0707:[C7H8]+H+;95.0492:[C6H5O+H]+H+;95.0865:[C7H12-H]+;97.1022:[C7H12]+H+;105.0697:[C8H11-2H]+;107.0859:[C8H11]+;111.0827:[C7H11O]+;121.1013:[C9H14-H]+;123.1178:[C9H14]+H+;125.0952:[C8H14O-H]+;135.08:[C9H10O]+H+;136.1213:[C10H16]+;137.0939:[C9H12O]+H+;147.1185:[C11H16-H]+;161.0953:[C11H12O]+H+;173.1335:[C13H19-2H]+;174.1391:[C13H19-H]+;175.1121:[C12H14O]+H+;175.1487:[C13H19]+;177.1282:[C12H16O]+H+;193.1595:[C13H21O]+;199.1477:[C15H20-H]+;200.1528:[C15H20]+;201.1633:[C15H20]+H+;217.1594:[C15H20O]+H+ UHFFFAOYSA XKOIZSBVTCBENR 351.9506994921763 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0697_93.2;107.0859_233.1;111.0827_32.6;121.1013_46.0;123.1178_86.6;125.0952_73.3;135.08_34.6;136.1213_32.0;137.0939_28.6;147.1185_44.0;161.0953_32.6;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 31 63 722 722_CNP0145370 0.7442539514976425 0.478243190656444 InChI=1S/C15H22O2/c1-8(2)13-7-14(17)9(3)11-5-6-12(10(4)16)15(11)13/h8,12-13,15H,5-7H2,1-4H3 348.0;1539.0;1244.0;1144.0;1044.0;1044.0;1144.0;1244.0;1144.0;1903.0;1060.0;1539.0;1408.0;1308.0;960.0;1539.0;796.0;1308.0;696.0;1244.0;1639.0;1244.0;1291.0;1191.0;796.0;1091.0;696.0;448.0;1686.0;1586.0;843.0 2 43.0179:[C]([C])=O;81.0702:[C]([C])([C])[C][C][C];91.0546:[C]1[C]C(=[C][C])[C][C]1;92.0576:[C]1[C]C(=[C][C])[C][C]1;93.0707:[C]1[C]C(=[C][C])[C][C]1;95.0492:[C][C][C]=C([C])[C]=O;95.0865:[C]1[C]C(=[C][C])[C][C]1;105.0445:C1([C])=[C][C][C][C]C1=O;106.0406:C1([C])=[C][C][C][C]C1=O;107.0859:[C]([C])([C])[C][C][C][C][C];111.0827:[C]1[C][C][C][C]1C([C])=O;119.0852:[C]1[C]C(=[C][C])[C][C]1[C][C];121.1013:[C]1[C][C][C]([C]1)[C][C]([C])[C];123.1178:[C]1[C][C][C]([C]1)[C][C]([C])[C];125.0952:[C]([C])([C])[C][C]C([C][C])=O;133.1007:[C]([C])([C])[C]1[C][C]C([C])=[C][C]1;135.08:[C]1[C]C(=[C][C])[C][C]1C([C])=O;136.1213:[C]1[C][C][C]([C]1)[C]([C])[C]([C])[C];137.0939:[C]1[C]C(=[C][C])[C][C]1C([C])=O;147.1185:[C]1[C]C(=[C][C])[C]([C]1)[C][C]([C])[C];160.1199:[C][C]C1=C([C])[C][C][C]([C]([C])[C])[C]1;161.0953:[C][C]C1=C([C])C([C][C]([C][C])[C]1)=O;173.1335:[C]1[C]C2=C([C])[C][C][C]([C]([C])[C])[C]2[C]1;174.1391:[C]1[C]C2=C([C])[C][C][C]([C]([C])[C])[C]2[C]1;175.1121:[C]1[C]C2=C([C])C([C][C]([C][C])[C]2[C]1)=O;175.1487:[C]1[C]C2=C([C])[C][C][C]([C]([C])[C])[C]2[C]1;177.1282:[C]1[C]C2=C([C])C([C][C]([C][C])[C]2[C]1)=O;193.1595:[C]1[C]C2=C([C])C([C][C]([C]([C])[C])[C]2[C]1)=O;200.1528:[C]1[C]C2=C([C])[C][C][C]([C]([C])[C])[C]2[C]1[C][C];201.1633:[C]1[C]C2=C([C])[C][C][C]([C]([C])[C])[C]2[C]1[C][C];217.1594:[C]1[C]C2=C([C])C([C][C]([C]([C])[C])[C]2[C]1[C][C])=O 234.161979944 CNP0108064 C15H22O2 43.0179:[C2H3O]+;81.0702:[C6H10-H]+;91.0546:[C7H9-2H]+;92.0576:[C7H9-H]+;93.0707:[C7H9]+;95.0492:[C6H7O]+;95.0865:[C7H9+H]+H+;105.0445:[C7H7O-2H]+;106.0406:[C7H7O-H]+;107.0859:[C8H13-2H]+;111.0827:[C7H9O+H]+H+;119.0852:[C9H12-H]+;121.1013:[C9H14-H]+;123.1178:[C9H14]+H+;125.0952:[C8H13O]+;133.1007:[C10H14-H]+;135.08:[C9H12O-H]+;136.1213:[C10H16]+;137.0939:[C9H12O]+H+;147.1185:[C11H17-2H]+;160.1199:[C12H18-2H]+;161.0953:[C11H15O-2H]+;173.1335:[C13H19-2H]+;174.1391:[C13H19-H]+;175.1121:[C12H16O-H]+;175.1487:[C13H19]+;177.1282:[C12H16O]+H+;193.1595:[C13H19O+H]+H+;200.1528:[C15H22-2H]+;201.1633:[C15H22-H]+;217.1594:[C15H22O-H]+ UHFFFAOYSA QBQZETQUVCAZHT 350.57856665304394 43.0179_37.3;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;105.0445_28.6;106.0406_27.3;107.0859_233.1;111.0827_32.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;147.1185_44.0;160.1199_159.8;161.0953_32.6;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;200.1528_32.0;201.1633_30.0;217.1594_50.0 31 63 722 722_CNP0108064 0.7427394656840851 0.47820863966301 InChI=1S/C15H22O2/c1-14(2,3)11-7-10(9-16)13(17)12(8-11)15(4,5)6/h7-9,17H,1-6H3 1324.0;1672.0;1324.0;1784.0;1684.0;1584.0;1672.0;1224.0;1324.0;1772.0;1772.0;1572.0;1224.0;2067.0;1967.0;2167.0;1324.0;1324.0;1572.0;1224.0;1772.0;1784.0;808.0;1784.0;1684.0;1584.0;1672.0;896.0;1203.0;1103.0;1103.0;360.0 2 43.0179:[c][C]=O;79.055:c([c])([c])[C]([C])[C];81.0702:[c]([c])C([C])([C])[C];91.0546:c([c])([c])C([C])([C])[C];92.0576:c([c])([c])C([C])([C])[C];93.0707:c([c])([c])C([C])([C])[C];95.0492:c([c])([c][O])[C]([C])[C];95.0865:c([c])([c])C([C])([C])[C];97.1022:c([c])([c])C([C])([C])[C];105.0697:[c][c]c([c])C([C])([C])[C];106.0406:[c]([c][c][C]([C])[C])[C]=O;107.0859:[c][c]c([c])C([C])([C])[C];111.0827:c([c])([c][O])C([C])([C])[C];119.0852:[c]([c]c([c])C([C])([C])[C])[C];121.1013:[c]([c]c([c])C([C])([C])[C])[C];123.1178:[c]([c]c([c])C([C])([C])[C])[C];125.0952:[c]([c][c]C([C])([C])[C])[C]=O;135.08:[c]([c]c([c])C([C])([C])[C])[C]=O;136.1213:[c]([c][c]C([C])([C])[C])[C]([C])[C];137.0939:[c]([c]c([c])C([C])([C])[C])[C]=O;147.1185:c([c])([c][c]C([C])([C])[C])[C]([C])[C];160.1199:[c]([c]c([c])C([C])([C])[C])C([C])([C])[C];161.0953:c1([c][c][c]c([c]1)C([C])([C])[C])[C]=O;173.1335:c([c])([c]c([c])C([C])([C])[C])C([C])([C])[C];174.1391:c([c])([c]c([c])C([C])([C])[C])C([C])([C])[C];175.1487:c([c])([c]c([c])C([C])([C])[C])C([C])([C])[C];177.1282:c([c])([c]c([c][O])C([C])([C])[C])[C]([C])[C];193.1595:[c]1[c]c([c]c(c1[O])C([C])([C])[C])[C]([C])[C];199.1477:c1([c]c([c]c([c]1)C([C])([C])[C])C([C])([C])[C])[C];200.1528:c1([c]c([c]c([c]1)C([C])([C])[C])C([C])([C])[C])[C];201.1633:c1([c]c([c]c([c]1)C([C])([C])[C])C([C])([C])[C])[C];217.1594:c1([c]c([c]c([c]1)C([C])([C])[C])C([C])([C])[C])[C]=O 234.161979944 CNP0103077 C15H22O2 43.0179:[C2HO+H]+H+;79.055:[C6H8-H]+;81.0702:[C6H10-H]+;91.0546:[C7H9-2H]+;92.0576:[C7H9-H]+;93.0707:[C7H9]+;95.0492:[C6H8O-H]+;95.0865:[C7H11]+;97.1022:[C7H11+H]+H+;105.0697:[C8H11-2H]+;106.0406:[C7H8O-2H]+;107.0859:[C8H11]+;111.0827:[C7H11O]+;119.0852:[C9H12-H]+;121.1013:[C9H12]+H+;123.1178:[C9H12+2H]+H+;125.0952:[C8H11O+H]+H+;135.08:[C9H12O-H]+;136.1213:[C10H16]+;137.0939:[C9H12O]+H+;147.1185:[C11H17-2H]+;160.1199:[C12H18-2H]+;161.0953:[C11H11O+H]+H+;173.1335:[C13H19-2H]+;174.1391:[C13H19-H]+;175.1487:[C13H19]+;177.1282:[C12H18O-H]+;193.1595:[C13H18O+2H]+H+;199.1477:[C15H20-H]+;200.1528:[C15H20]+;201.1633:[C15H20]+H+;217.1594:[C15H20O]+H+ UHFFFAOYSA RRIQVLZDOZPJTH 350.5532388742252 43.0179_37.3;79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0697_93.2;106.0406_27.3;107.0859_233.1;111.0827_32.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;135.08_34.6;136.1213_32.0;137.0939_28.6;147.1185_44.0;160.1199_159.8;161.0953_32.6;173.1335_38.6;174.1391_57.9;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 32 63 722 722_CNP0103077 0.7586065089833575 0.4772019212222008 InChI=1S/C15H22O2/c1-12-5-4-9-15(2,3)14(12)7-6-13(11-17)8-10-16/h5-6,10-11,14H,4,7-9H2,1-3H3 348.0;1244.0;1044.0;1508.0;1244.0;1044.0;1044.0;1044.0;1508.0;796.0;1508.0;796.0;348.0;1144.0;1160.0;1044.0;448.0;1044.0;896.0;1244.0;1291.0;896.0;796.0;796.0;696.0;448.0;1686.0;1586.0;843.0 2 43.0179:[C]([C])=O;79.055:[C]([C])=C([C])[C][C];81.0702:[C]([C])=C([C])[C][C];92.0576:[C]([C])=C([C])[C][C][C];93.0707:[C]([C][C])=C([C])[C][C];95.0492:[C]([C]=C([C])[C]=O)[C];95.0865:[C]([C][C])=C([C])[C][C];97.1022:[C]([C])C([C])([C])[C][C];106.0406:[C]([C]=[C][C]=O)[C][C][C];107.0859:[C]=1[C][C]C([C])([C])[C][C]1;111.0827:[C]([C]=[C][C]=O)[C][C][C];121.1013:[C]=1[C][C]C([C])([C])[C]([C])[C]1;123.1178:[C]=1[C][C]C([C])([C])[C]C1[C];125.0952:[C]([C]=[C][C]=O)[C][C]([C])[C];133.1007:[C]=1[C][C]C([C])([C])[C]([C][C])[C]1;135.08:[C]([C]=C([C])[C]=O)[C]C([C])=[C];136.1213:[C]=1[C][C]C([C])([C])[C]([C])C1[C];137.0939:[C]([C]=C([C])[C]=O)[C][C]([C])[C];160.1199:[C]=1[C][C]C([C])([C])[C]([C][C]=[C])C1[C];161.0953:[C]([C][C])=C([C])[C][C][C]=C([C])[C]=O;173.1335:[C]=1[C][C]C([C])([C])[C]([C][C]=[C][C])C1[C];174.1391:[C]=1[C][C]C([C])([C])[C]([C][C]=[C][C])C1[C];175.1121:[C]=1[C][C]C([C])([C])[C]([C][C]=[C][C]=O)[C]1;175.1487:[C]=1[C][C]C([C])([C])[C]([C][C]=[C][C])C1[C];177.1282:[C]=1[C][C]C([C])([C])[C]([C][C]=[C][C]=O)[C]1;193.1595:[C]=1[C][C]C([C])([C])[C]([C][C]=[C][C]=O)C1[C];200.1528:[C]=1[C][C]C([C])([C])[C]([C][C]=C([C][C])[C])C1[C];201.1633:[C]=1[C][C]C([C])([C])[C]([C][C]=C([C][C])[C])C1[C];217.1594:[C]=1[C][C]C([C])([C])[C]([C][C]=C([C][C])[C]=O)C1[C] 234.161979944 CNP0210510 C15H22O2 43.0179:[C2H3O]+;79.055:[C6H9-2H]+;81.0702:[C6H9]+;92.0576:[C7H10-2H]+;93.0707:[C7H11-2H]+;95.0492:[C6H7O]+;95.0865:[C7H11]+;97.1022:[C7H13]+;106.0406:[C7H8O-2H]+;107.0859:[C8H12-H]+;111.0827:[C7H8O+2H]+H+;121.1013:[C9H14-H]+;123.1178:[C9H15]+;125.0952:[C8H11O+H]+H+;133.1007:[C10H15-2H]+;135.08:[C9H11O]+;136.1213:[C10H17-H]+;137.0939:[C9H13O]+;160.1199:[C12H18-2H]+;161.0953:[C11H15O-2H]+;173.1335:[C13H19-2H]+;174.1391:[C13H20-2H]+;175.1121:[C12H16O-H]+;175.1487:[C13H20-H]+;177.1282:[C12H16O]+H+;193.1595:[C13H19O+H]+H+;200.1528:[C15H22-2H]+;201.1633:[C15H22-H]+;217.1594:[C15H22O-H]+ UHFFFAOYSA LELOUTYOBUYHMI 349.8152588780696 43.0179_37.3;79.055_58.6;81.0702_35.3;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;106.0406_27.3;107.0859_233.1;111.0827_32.6;121.1013_46.0;123.1178_86.6;125.0952_73.3;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;160.1199_159.8;161.0953_32.6;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;200.1528_32.0;201.1633_30.0;217.1594_50.0 29 63 722 722_CNP0210510 0.7422911807752902 0.4743847837463204 InChI=1S/C15H22O2/c1-10-4-5-11(8-16)14(9-17)13-7-15(2,3)6-12(10)13/h7-12,14H,4-6H2,1-3H3 696.0;1044.0;1044.0;1592.0;796.0;1392.0;696.0;1392.0;1244.0;1044.0;1044.0;1244.0;796.0;696.0;1044.0;1244.0;796.0;696.0;696.0;1244.0;1639.0;1244.0;896.0;1244.0;796.0;796.0;696.0;1686.0;1586.0;843.0 2 43.0179:[C][C]=O;79.055:[C]1[C][C]([C])[C]=[C]1;81.0702:[C]=[C]C([C])([C])[C];92.0576:[C]([C])([C])[C]([C])[C]=[C];93.0707:[C]1[C]C([C])([C])[C]=[C]1;95.0492:[C]([C])C(=[C])[C][C]=O;95.0865:[C]1[C]C([C])([C])[C]=[C]1;97.1022:[C]([C])[C][C][C]([C])[C];105.0697:[C]1([C]C([C])([C])[C]=[C]1)[C];107.0859:[C]1([C]C([C])([C])[C]=[C]1)[C];111.0827:[C]([C][C][C])[C][C][C]=O;119.0852:[C]([C])[C]1[C]C([C])([C])[C]=[C]1;121.1013:[C]([C])[C]1[C]C([C])([C])[C]=[C]1;123.1178:[C]([C])[C]1[C]C([C])([C])[C]=[C]1;125.0952:[C]([C][C]([C])[C][C])[C][C]=O;133.1007:[C][C][C][C]1[C]C([C])([C])[C]=[C]1;135.08:[C]1[C]C([C])([C])[C]=C1[C][C]=O;136.1213:[C]([C])([C])[C]1[C]C([C])([C])[C]=[C]1;137.0939:[C]1[C]C([C])([C])[C]=C1[C][C]=O;147.1185:[C]([C])([C])[C]1[C]C([C])([C])[C]=C1[C];160.1199:[C]([C])([C])[C]1[C]C([C])([C])[C]=C1[C][C];161.0953:[C]1[C][C]([C])[C]([C])C(=[C])[C]([C]=O)[C]1;174.1391:[C]1[C][C]([C])[C]2[C]C([C])([C])[C]=C2[C][C]1;175.1121:[C][C][C][C]1[C]C([C])([C])[C]=C1[C][C]=O;175.1487:[C]1[C][C]([C])[C]2[C]C([C])([C])[C]=C2[C][C]1;177.1282:[C]([C])([C])[C]1[C]C([C])([C])[C]=C1[C][C]=O;193.1595:[C][C][C]([C])[C]1[C]C([C])([C])[C]=C1[C][C]=O;200.1528:[C]1[C][C]([C])[C]2[C]C([C])([C])[C]=C2[C]([C])[C]1[C];201.1633:[C]1[C][C]([C])[C]2[C]C([C])([C])[C]=C2[C]([C])[C]1[C];217.1594:[C]1[C][C]([C])[C]2[C]C([C])([C])[C]=C2[C]([C]=O)[C]1[C] 234.161979944 CNP0183711 C15H22O2 43.0179:[C2H2O]+H+;79.055:[C6H7]+;81.0702:[C6H9]+;92.0576:[C7H10-2H]+;93.0707:[C7H10-H]+;95.0492:[C6H6O]+H+;95.0865:[C7H10]+H+;97.1022:[C7H13]+;105.0697:[C8H11-2H]+;107.0859:[C8H11]+;111.0827:[C7H11O]+;119.0852:[C9H13-2H]+;121.1013:[C9H14-H]+;123.1178:[C9H14]+H+;125.0952:[C8H13O]+;133.1007:[C10H15-2H]+;135.08:[C9H12O-H]+;136.1213:[C10H16]+;137.0939:[C9H12O]+H+;147.1185:[C11H17-2H]+;160.1199:[C12H18-2H]+;161.0953:[C11H15O-2H]+;174.1391:[C13H20-2H]+;175.1121:[C12H17O-2H]+;175.1487:[C13H20-H]+;177.1282:[C12H18O-H]+;193.1595:[C13H20O]+H+;200.1528:[C15H22-2H]+;201.1633:[C15H22-H]+;217.1594:[C15H22O-H]+ UHFFFAOYSA PIDWXMMRRLYHKF 347.750142139025 43.0179_37.3;79.055_58.6;81.0702_35.3;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0697_93.2;107.0859_233.1;111.0827_32.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;147.1185_44.0;160.1199_159.8;161.0953_32.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;200.1528_32.0;201.1633_30.0;217.1594_50.0 30 63 722 722_CNP0183711 0.74091385651382 0.4732588651879622 InChI=1S/C15H22O2/c1-9-5-4-6-11-7-13-12(8-15(9,11)3)10(2)14(16)17-13/h7,9-10,12-13H,4-6,8H2,1-3H3 1156.0;1651.0;1492.0;1392.0;1508.0;1408.0;1504.0;1308.0;1392.0;1244.0;1044.0;1404.0;1244.0;796.0;696.0;1404.0;1504.0;1504.0;696.0;1404.0;1256.0;1056.0;1604.0;1256.0;1256.0;1156.0;1516.0;1056.0;808.0;1156.0;1663.0;1563.0;820.0 2 43.0179:[C]([C])=O;59.0481:[C]([C])[C][O];79.055:[C]([C])[C]([C])[C]=[C];81.0702:[C]([C])[C]([C])[C]=[C];92.0576:[C]1[C][C][C][C]([C])[C]1;93.0707:[C]1[C][C][C][C]([C])[C]1;95.0492:[C][C][C][C]=[C][C][O];95.0865:[C]1[C][C][C][C]([C])[C]1;97.1022:[C]([C])([C])[C]([C])[C][C];105.0697:[C]1[C][C]C(=[C])[C]([C])[C]1;107.0859:[C]1[C][C]C(=[C])[C]([C])[C]1;111.0827:[C]([C])([C][C][C][C])[C]=O;119.0852:[C]1[C][C]C(=[C])C([C])([C])[C]1;121.1013:[C]1[C][C]C(=[C])[C]([C])[C]1[C];123.1178:[C]1[C][C]C(=[C])[C]([C])[C]1[C];125.0952:[C]([C][C][C]=[C][C][O])[C][C];133.1007:[C]([C])([C])C1([C])[C][C][C][C]=[C]1;135.08:[C]([C])C1([C])[C][C][C]([C]=[C]1)[O];136.1213:[C]1[C][C]C(=[C])C([C])([C])[C]1[C];137.0939:[C]([C])C1([C])[C][C][C]([C]=[C]1)[O];145.1008:[C]1[C][C]C2=[C][C][C][C]C2([C])[C]1;147.1185:[C]1[C][C]C2=[C][C][C][C]C2([C])[C]1;160.1199:[C]([C])([C])C1([C])[C][C]([C][C])[C][C]=[C]1;161.0953:[C]1[C][C]C2=[C][C]([C][C]C2([C])[C]1)[O];173.1335:[C]1[C][C]C2=[C][C][C]([C]C2([C])[C]1)[C][C];174.1391:[C]1[C][C]C2=[C][C][C]([C]C2([C])[C]1)[C][C];175.1121:[C]([C])C1=[C][C][C]([C][C]1[C])[C]([C])[C]=O;175.1487:[C]1[C][C]C2=[C][C][C]([C]C2([C])[C]1)[C][C];177.1282:[C]1[C][C]C2=[C][C]([C][C]C2([C])[C]1[C])[O];193.1595:[C]1[C][C]C2=[C][C]([C]([C]C2([C])[C]1)[C][C])[O];200.1528:[C]1[C][C]C2=[C][C][C]([C]C2([C])[C]1[C])[C]([C])[C];201.1633:[C]1[C][C]C2=[C][C][C]([C]C2([C])[C]1[C])[C]([C])[C];217.1594:[C]1[C][C]C2=[C][C][C]([C]C2([C])[C]1[C])[C]([C])[C]=O 234.161979944 CNP0367657 C15H22O2 43.0179:[C2HO+H]+H+;59.0481:[C3H4O+2H]+H+;79.055:[C6H8-H]+;81.0702:[C6H8]+H+;92.0576:[C7H10-2H]+;93.0707:[C7H10-H]+;95.0492:[C6H8O-H]+;95.0865:[C7H10]+H+;97.1022:[C7H12]+H+;105.0697:[C8H11-2H]+;107.0859:[C8H11]+;111.0827:[C7H10O]+H+;119.0852:[C9H13-2H]+;121.1013:[C9H14-H]+;123.1178:[C9H14]+H+;125.0952:[C8H12O]+H+;133.1007:[C10H14-H]+;135.08:[C9H12O-H]+;136.1213:[C10H16]+;137.0939:[C9H12O]+H+;145.1008:[C11H15-2H]+;147.1185:[C11H15]+;160.1199:[C12H18-2H]+;161.0953:[C11H15O-2H]+;173.1335:[C13H19-2H]+;174.1391:[C13H19-H]+;175.1121:[C12H16O-H]+;175.1487:[C13H19]+;177.1282:[C12H18O-H]+;193.1595:[C13H19O+H]+H+;200.1528:[C15H22-2H]+;201.1633:[C15H22-H]+;217.1594:[C15H22O-H]+ UHFFFAOYSA RQEWSAVTNKKKGY 346.92478189957137 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0697_93.2;107.0859_233.1;111.0827_32.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;145.1008_36.6;147.1185_44.0;160.1199_159.8;161.0953_32.6;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;200.1528_32.0;201.1633_30.0;217.1594_50.0 33 63 722 722_CNP0367657 0.7404765654527252 0.4729137861142092 InChI=1S/C15H22O2/c1-8(2)11-6-5-9(3)14-13(17)7-12(10(4)16)15(11)14/h8,11-12,15H,5-7H2,1-4H3 348.0;1856.0;1592.0;1244.0;1144.0;1044.0;1044.0;1144.0;1308.0;1244.0;1144.0;1492.0;1144.0;1244.0;1044.0;1144.0;1392.0;1044.0;696.0;1144.0;1244.0;1639.0;1244.0;1291.0;1191.0;796.0;1091.0;696.0;448.0;1686.0;1586.0;843.0 2 43.0179:[C]([C])=O;79.055:[C]([C])([C])[C][C][C];81.0702:[C]([C])([C])[C]([C])[C];91.0546:[C]1[C]C([C])=[C][C][C]1;92.0576:[C]1[C]C([C])=[C][C][C]1;93.0707:[C]1[C]C([C])=[C][C][C]1;95.0492:[C][C]C([C])=[C][C]=O;95.0865:[C]1[C]C([C])=[C][C][C]1;97.1022:[C]([C][C][C])[C][C][C];105.0445:[C]([C])=C1C([C][C][C]1)=O;106.0406:[C]([C])=C1C([C][C][C]1)=O;107.0859:[C]([C])([C])[C][C][C]=[C][C];111.0827:[C][C]C([C])=[C]C([C])=O;119.0852:[C]1[C]C([C])=[C][C][C]1[C][C];121.1013:[C]1[C]C([C])=[C][C][C]1[C][C];123.1178:[C]1[C]C([C])=[C][C][C]1[C][C];125.0952:[C]([C])([C])[C][C][C]C([C])=O;135.08:[C]1[C]C([C])=C(C([C])=O)[C][C]1;136.1213:[C]1[C]C([C])=[C][C][C]1[C]([C])[C];137.0939:[C]1[C]C([C])=C(C([C])=O)[C][C]1;147.1185:[C]1[C]C([C])=[C][C]([C]1[C]([C])[C])[C];160.1199:[C]1[C]C([C])=C([C][C])[C][C]1[C]([C])[C];161.0953:[C]1[C]C([C])=C(C([C])=O)[C][C]1[C][C];173.1335:[C]1[C]C([C])=C2[C][C][C][C]2[C]1[C]([C])[C];174.1391:[C]1[C]C([C])=C2[C][C][C][C]2[C]1[C]([C])[C];175.1121:[C]1[C]C([C])=C2C([C][C][C]2[C]1[C][C])=O;175.1487:[C]1[C]C([C])=C2[C][C][C][C]2[C]1[C]([C])[C];177.1282:[C]1[C]C([C])=C2C([C][C][C]2[C]1[C][C])=O;193.1595:[C]1[C]C([C])=C2C([C][C][C]2[C]1[C]([C])[C])=O;200.1528:[C]1[C]C([C])=C2[C][C][C]([C][C])[C]2[C]1[C]([C])[C];201.1633:[C]1[C]C([C])=C2[C][C][C]([C][C])[C]2[C]1[C]([C])[C];217.1594:[C]1[C]C([C])=C2C([C][C]([C][C])[C]2[C]1[C]([C])[C])=O 234.161979944 CNP0245728 C15H22O2 43.0179:[C2H3O]+;79.055:[C6H9-2H]+;81.0702:[C6H11-2H]+;91.0546:[C7H9-2H]+;92.0576:[C7H9-H]+;93.0707:[C7H9]+;95.0492:[C6H7O]+;95.0865:[C7H9+H]+H+;97.1022:[C7H12]+H+;105.0445:[C7H7O-2H]+;106.0406:[C7H7O-H]+;107.0859:[C8H12-H]+;111.0827:[C7H9O+H]+H+;119.0852:[C9H13-2H]+;121.1013:[C9H13]+;123.1178:[C9H13+H]+H+;125.0952:[C8H13O]+;135.08:[C9H11O]+;136.1213:[C10H16]+;137.0939:[C9H11O+H]+H+;147.1185:[C11H17-2H]+;160.1199:[C12H18-2H]+;161.0953:[C11H15O-2H]+;173.1335:[C13H19-2H]+;174.1391:[C13H19-H]+;175.1121:[C12H16O-H]+;175.1487:[C13H19]+;177.1282:[C12H16O]+H+;193.1595:[C13H19O+H]+H+;200.1528:[C15H22-2H]+;201.1633:[C15H22-H]+;217.1594:[C15H22O-H]+ UHFFFAOYSA XTEXPKPDBRKBPS 346.67181995589533 43.0179_37.3;79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0445_28.6;106.0406_27.3;107.0859_233.1;111.0827_32.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;135.08_34.6;136.1213_32.0;137.0939_28.6;147.1185_44.0;160.1199_159.8;161.0953_32.6;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;200.1528_32.0;201.1633_30.0;217.1594_50.0 32 63 722 722_CNP0245728 0.7401185465460465 0.4716417477028021 InChI=1S/C15H22O2/c1-9-4-5-14(16)15(3)7-13-11(6-12(9)15)10(2)8-17-13/h9,12-13H,4-8H2,1-3H3 696.0;1072.0;1504.0;1404.0;1616.0;1492.0;796.0;1392.0;1616.0;1492.0;696.0;1492.0;1392.0;696.0;1516.0;1044.0;1404.0;796.0;1915.0;1616.0;1244.0;1616.0;1244.0;1516.0;796.0;696.0;1663.0;1563.0;820.0 2 43.0179:[C]([C])=O;59.0481:[C]([C])[C][O];79.055:C([C])([C])=[C][C][C];81.0702:C([C])([C])=[C][C][C];92.0576:C([C])([C])=C([C])[C][C];93.0707:[C]([C])[C][C][C]=[C][C];95.0492:C=1([C])[C]O[C]([C])[C]1;95.0865:[C]([C])[C][C][C]=[C][C];97.1022:C([C])([C])=C([C])[C][C];107.0859:[C]([C])([C])[C][C][C]=[C][C];111.0827:C=1([C])[C]O[C]([C])C1[C];121.1013:[C][C][C]([C])[C][C][C]=[C][C];123.1178:[C][C][C]([C])[C][C][C]=[C][C];125.0952:[C]1[C][C]([C])[C][C]([C])C1=O;133.1007:C([C])([C])=C1[C][C][C]([C])[C][C]1;135.08:[C]=1[C]O[C]2[C][C]([C])[C][C]C12;136.1213:[C][C][C]([C])[C][C][C]=C([C])[C];137.0939:[C]1[C][C]([C])[C]([C])[C]([C])C1=O;159.1169:[C]1[C][C]([C])[C]2[C][C][C][C]C2([C])[C]1;160.1199:[C]([C])[C]1[C]C(=C([C])[C])[C][C][C]1[C];161.0953:C=1([C])[C]O[C]2[C][C]([C])[C]([C]C12)[C];174.1391:[C]([C])([C])[C]1[C]C(=C([C])[C])[C][C][C]1[C];175.1121:[C]([C])[C]1[C]C2=C([C])[C]O[C]2[C][C]1[C];175.1487:[C]([C])([C])[C]1[C]C(=C([C])[C])[C][C][C]1[C];177.1282:[C]([C])[C]1[C]C2=C([C])[C]O[C]2[C][C]1[C];193.1595:[C]([C])([C])[C]1[C]C2=C([C])[C]O[C]2[C][C]1[C];200.1528:[C]1[C][C]([C])[C]2[C]C(=C([C])[C])[C][C]C2([C])[C]1;201.1633:[C]1[C][C]([C])[C]2[C]C(=C([C])[C])[C][C]C2([C])[C]1;217.1594:[C]1[C][C]([C])[C]2[C]C(=C([C])[C])[C][C]C2([C])C1=O 234.161979944 CNP0313626 C15H22O2 43.0179:[C2H2O]+H+;59.0481:[C3H5O+H]+H+;79.055:[C6H8-H]+;81.0702:[C6H8]+H+;92.0576:[C7H10-2H]+;93.0707:[C7H10-H]+;95.0492:[C6H8O-H]+;95.0865:[C7H10]+H+;97.1022:[C7H10+2H]+H+;107.0859:[C8H12-H]+;111.0827:[C7H10O]+H+;121.1013:[C9H14-H]+;123.1178:[C9H14]+H+;125.0952:[C8H12O]+H+;133.1007:[C10H14-H]+;135.08:[C9H11O]+;136.1213:[C10H16]+;137.0939:[C9H14O-H]+;159.1169:[C12H17-2H]+;160.1199:[C12H18-2H]+;161.0953:[C11H15O-2H]+;174.1391:[C13H20-2H]+;175.1121:[C12H17O-2H]+;175.1487:[C13H20-H]+;177.1282:[C12H18O-H]+;193.1595:[C13H20O]+H+;200.1528:[C15H22-2H]+;201.1633:[C15H22-H]+;217.1594:[C15H22O-H]+ UHFFFAOYSA JQEOEYITCFFMNV 345.73934582618193 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;107.0859_233.1;111.0827_32.6;121.1013_46.0;123.1178_86.6;125.0952_73.3;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;159.1169_999.0;160.1199_159.8;161.0953_32.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;200.1528_32.0;201.1633_30.0;217.1594_50.0 29 63 722 722_CNP0313626 0.7401137425065264 0.4711637516703439 InChI=1S/C15H22O2/c1-10-5-4-6-11(2)9-14-13(8-7-10)12(3)15(16)17-14/h9-10,13-14H,3-8H2,1-2H3 1520.0;1504.0;796.0;1504.0;1404.0;1244.0;1404.0;1044.0;796.0;1880.0;1504.0;1604.0;1244.0;1404.0;1504.0;1244.0;796.0;1404.0;1504.0;1416.0;1404.0;1404.0;1256.0;1604.0;1516.0;1256.0;1156.0;1516.0;1056.0;1416.0;1156.0;1663.0;1563.0;820.0 2 43.0179:[C]([C])=O;79.055:C([C])([C])=[C][C][C];81.0702:[C][C][C]C([C])=[C];91.0546:[C]([C])=[C][C][C][C]=[C];92.0576:[C]([C])=[C][C][C][C]=[C];93.0707:[C]([C][C]C([C])=[C])[C];95.0492:[C]([C])[C]C(=[C])[C]=O;95.0865:[C]([C][C]C([C])=[C])[C];97.1022:[C]([C][C])[C]([C])[C][C];105.0445:C(=[C])([C]([C])[C][C])[C]=O;105.0697:C([C])([C])=[C][C][C][C]=[C];106.0406:[C]([C])=[C][C]([C][C]=[C])[O];107.0859:[C]([C][C]C([C])=[C])[C][C];111.0827:[C]([C])C([C])=[C][C]([C])[O];119.0852:[C]([C])C([C])=[C][C][C][C]=[C];121.1013:[C]([C][C]C([C])=[C])[C][C][C];123.1178:[C]([C][C]C([C])=[C])[C]([C])[C];125.0952:[C]([C])C([C])=[C][C]([C][C])[O];133.1007:[C]([C])C([C])=[C][C][C]([C])[C]=[C];135.08:C([C])([C])=[C][C][C]C(=[C])[C]=O;136.1213:[C]([C][C]([C])[C])[C][C][C]=[C][C];137.0939:[C]([C][C]([C])[C])[C]C(=[C])[C]=O;147.1185:[C]1[C][C]C([C])=[C][C][C][C][C][C]1;160.1199:[C]([C][C]([C])[C])[C]([C]=[C])[C][C]=[C][C];161.0953:[C]([C])C([C])=[C][C][C]([C])C(=[C])[C]=O;173.1335:[C]1[C][C]C([C])=[C][C][C]([C][C][C]1)[C]=[C];174.1391:[C]1[C][C]C([C])=[C][C][C]([C][C][C]1)[C]=[C];175.1121:[C]([C])C([C])=[C][C][C]([C][C])C(=[C])[C]=O;175.1487:[C]1[C][C]C([C])=[C][C][C]([C][C][C]1)[C]=[C];177.1282:[C]([C])C([C])=[C][C][C]([C][C])C(=[C])[C]=O;193.1595:[C]1[C][C]C([C])=[C][C]([C]([C][C][C]1)[C]=[C])[O];200.1528:[C]1[C][C]C([C])=[C][C][C]([C][C][C]1[C])C(=[C])[C];201.1633:[C]1[C][C]C([C])=[C][C][C]([C][C][C]1[C])C(=[C])[C];217.1594:[C]1[C][C]C([C])=[C][C][C]([C][C][C]1[C])C(=[C])[C]=O 234.161979944 CNP0242011 C15H22O2 43.0179:[C2O+2H]+H+;79.055:[C6H8-H]+;81.0702:[C6H10-H]+;91.0546:[C7H8-H]+;92.0576:[C7H8]+;93.0707:[C7H11-2H]+;95.0492:[C6H7O]+;95.0865:[C7H11]+;97.1022:[C7H14-H]+;105.0445:[C7H7O-2H]+;105.0697:[C8H10-H]+;106.0406:[C7H8O-2H]+;107.0859:[C8H13-2H]+;111.0827:[C7H10O]+H+;119.0852:[C9H12-H]+;121.1013:[C9H15-2H]+;123.1178:[C9H16-H]+;125.0952:[C8H12O]+H+;133.1007:[C10H14-H]+;135.08:[C9H10O]+H+;136.1213:[C10H16]+;137.0939:[C9H13O]+;147.1185:[C11H17-2H]+;160.1199:[C12H18-2H]+;161.0953:[C11H14O-H]+;173.1335:[C13H19-2H]+;174.1391:[C13H19-H]+;175.1121:[C12H16O-H]+;175.1487:[C13H19]+;177.1282:[C12H16O]+H+;193.1595:[C13H19O+H]+H+;200.1528:[C15H22-2H]+;201.1633:[C15H22-H]+;217.1594:[C15H22O-H]+ UHFFFAOYSA DCNAVROPXHTJGM 345.3889484400843 43.0179_37.3;79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0445_28.6;105.0697_93.2;106.0406_27.3;107.0859_233.1;111.0827_32.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;147.1185_44.0;160.1199_159.8;161.0953_32.6;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;200.1528_32.0;201.1633_30.0;217.1594_50.0 34 63 722 722_CNP0242011 0.7397504405380306 0.469440362883687 InChI=1S/C15H22O2/c1-9-5-6-10-13(2,3)12(17)14(4)11(16)7-8-15(9,10)14/h7-10,12,17H,5-6H2,1-4H3 1060.0;1144.0;1492.0;1392.0;1492.0;1392.0;1392.0;1392.0;1492.0;1392.0;1492.0;1392.0;1656.0;1492.0;1639.0;1539.0;1439.0;1256.0;796.0;1520.0;1420.0;1056.0;1320.0;1256.0;960.0;1203.0;1103.0;1103.0;360.0 2 43.0179:[C]([C])=O;59.0481:[C]([C])[C][O];79.055:[C](=[C])[C][C]([C])[C];81.0702:[C](=[C])[C][C]([C])[C];93.0707:[C][C][C]([C])[C][C]=[C];95.0492:[C](=[C][C]=O)[C][C][C];95.0865:[C][C][C]([C])[C][C]=[C];107.0859:[C](=[C])[C]([C]([C])[C])[C][C];111.0827:C([C])([C])([C])[C]([C][C])[O];123.1178:[C]([C])([C])[C][C]([C])[C]([C])[C];125.0952:[C]([C])C([C])([C])[C]([C][C])[O];135.08:[C](=[C][C]=O)[C]([C]([C])[C])[C][C];136.1213:[C]([C])([C])[C]([C])[C]([C])[C]([C])[C];137.0939:[C](=[C][C]=O)[C]([C]([C])[C])[C][C];144.0913:[C]1[C][C]([C])C2([C]=[C][C][C]2[C])[C]1;145.1008:[C]1[C][C]([C])C2([C]=[C][C][C]2[C])[C]1;147.1185:[C]1[C][C]([C])C2([C]=[C][C][C]2[C])[C]1;160.1199:[C]1[C][C]([C])[C]2[C]1C([C])([C])[C][C]2[C];161.0953:[C]1[C][C]([C])C2([C]=[C]C([C]2[C])=O)[C]1;173.1335:[C]1[C][C]([C])C2([C])[C]1C([C])([C])[C][C]2[C];174.1391:[C]1[C][C]([C])C2([C])[C]1C([C])([C])[C][C]2[C];175.1121:[C]1=[C]C(C2([C])[C]C([C])([C])[C]([C])[C]12)=O;175.1487:[C]1[C][C]([C])C2([C])[C]1C([C])([C])[C][C]2[C];177.1282:[C]1=[C]C(C2([C])[C]C([C])([C])[C]([C])[C]12)=O;193.1595:[C]1[C][C]([C])C2([C])[C]1C([C])([C])[C]([C]2[C])[O];199.1477:[C]1[C][C]([C])C23[C]=[C][C]C3([C])[C]C([C])([C])[C]12;200.1528:[C]1[C][C]([C])C23[C]=[C][C]C3([C])[C]C([C])([C])[C]12;201.1633:[C]1[C][C]([C])C23[C]=[C][C]C3([C])[C]C([C])([C])[C]12;217.1594:[C]1[C][C]([C])C23[C]=[C]C(C3([C])[C]C([C])([C])[C]12)=O 234.161979944 CNP0168227 C15H22O2 43.0179:[C2HO+H]+H+;59.0481:[C3H5O+H]+H+;79.055:[C6H8-H]+;81.0702:[C6H8]+H+;93.0707:[C7H10-H]+;95.0492:[C6H6O]+H+;95.0865:[C7H10]+H+;107.0859:[C8H11]+;111.0827:[C7H12O-H]+;123.1178:[C9H15]+;125.0952:[C8H14O-H]+;135.08:[C9H11O]+;136.1213:[C10H16]+;137.0939:[C9H11O+H]+H+;144.0913:[C11H14-2H]+;145.1008:[C11H14-H]+;147.1185:[C11H14]+H+;160.1199:[C12H18-2H]+;161.0953:[C11H14O-H]+;173.1335:[C13H19-2H]+;174.1391:[C13H19-H]+;175.1121:[C12H14O]+H+;175.1487:[C13H19]+;177.1282:[C12H14O+2H]+H+;193.1595:[C13H21O]+;199.1477:[C15H20-H]+;200.1528:[C15H20]+;201.1633:[C15H20]+H+;217.1594:[C15H20O]+H+ UHFFFAOYSA RPAMEABXKIBXSD 344.1256096567703 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;93.0707_48.0;95.0492_49.3;95.0865_86.6;107.0859_233.1;111.0827_32.6;123.1178_86.6;125.0952_73.3;135.08_34.6;136.1213_32.0;137.0939_28.6;144.0913_39.3;145.1008_36.6;147.1185_44.0;160.1199_159.8;161.0953_32.6;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 29 63 722 722_CNP0168227 0.7386222803999802 0.4684163591520118 InChI=1S/C15H22O2/c1-10(2)7-14(16)8-12(4)13-6-5-11(3)15(17)9-13/h5,8,10,13H,6-7,9H2,1-4H3 696.0;1244.0;1044.0;1291.0;1191.0;1091.0;696.0;1191.0;1508.0;1244.0;1508.0;1044.0;448.0;1244.0;1044.0;1144.0;348.0;1291.0;1091.0;696.0;1291.0;612.0;1903.0;1091.0;1639.0;1091.0;1539.0;1044.0;696.0;1686.0;1586.0;843.0 2 43.0179:[C]([C])=O;79.055:[C]([C]=[C][C])[C][C];81.0702:[C]([C]=[C][C])[C][C];91.0546:[C]1[C]=C([C])[C][C][C]1;92.0576:[C]1[C]=C([C])[C][C][C]1;93.0707:[C]1[C]=C([C])[C][C][C]1;95.0492:[C]1[C]=[C]C([C][C]1)=O;95.0865:[C]1[C]=C([C])[C][C][C]1;97.1022:[C]([C]=[C][C])[C][C][C];105.0697:[C]([C]=[C][C])[C]C([C])=[C];106.0406:[C]([C])[C]C([C])=[C][C]=O;107.0859:[C]([C]=[C][C])[C]C([C])=[C];111.0827:[C]1[C]=C([C])C([C][C]1)=O;119.0852:[C]([C]=[C][C])[C]([C])C([C])=[C];121.1013:[C]([C]=[C][C])[C]([C])C([C])=[C];123.1178:[C]([C]=[C][C])[C]([C])C([C])=[C];125.0952:[C]([C])([C])[C]C([C]=[C][C])=O;131.0851:[C]1[C]=C([C])[C][C][C]1C([C])=[C];133.1007:[C]1[C]=C([C])[C][C][C]1C([C])=[C];135.08:[C]1[C]=[C]C([C][C]1C([C])=[C])=O;136.1213:[C]1[C]=C([C])[C][C][C]1C([C])=[C];137.0939:[C]1[C]=C([C])C([C][C]1[C][C])=O;147.1185:[C]([C])[C]C([C])=[C][C][C][C]([C])[C];161.0953:[C]1[C]=C([C])C([C][C]1C([C])=[C][C])=O;174.1391:[C]([C]=[C][C])[C]C([C])=[C][C][C][C]([C])[C];175.1121:[C]1[C]=C([C])C([C][C]1C([C])=[C][C][C])=O;175.1487:[C]([C]=[C][C])[C]C([C])=[C][C][C][C]([C])[C];177.1282:[C]([C]=[C][C])[C]C([C])=[C]C([C][C][C])=O;193.1595:[C]([C]=[C][C])[C]C([C])=[C]C([C][C]([C])[C])=O;200.1528:[C]1[C]=C([C])[C][C][C]1C([C])=[C][C][C][C]([C])[C];201.1633:[C]1[C]=C([C])[C][C][C]1C([C])=[C][C][C][C]([C])[C];217.1594:[C]1[C]=C([C])C([C][C]1C([C])=[C][C][C][C]([C])[C])=O 234.161979944 CNP0231338 C15H22O2 43.0179:[C2H2O]+H+;79.055:[C6H9-2H]+;81.0702:[C6H9]+;91.0546:[C7H9-2H]+;92.0576:[C7H9-H]+;93.0707:[C7H9]+;95.0492:[C6H6O]+H+;95.0865:[C7H9+H]+H+;97.1022:[C7H10+2H]+H+;105.0697:[C8H11-2H]+;106.0406:[C7H8O-2H]+;107.0859:[C8H11]+;111.0827:[C7H9O+H]+H+;119.0852:[C9H13-2H]+;121.1013:[C9H13]+;123.1178:[C9H13+H]+H+;125.0952:[C8H13O]+;131.0851:[C10H13-2H]+;133.1007:[C10H13]+;135.08:[C9H10O]+H+;136.1213:[C10H13+2H]+H+;137.0939:[C9H12O]+H+;147.1185:[C11H17-2H]+;161.0953:[C11H13O]+;174.1391:[C13H20-2H]+;175.1121:[C12H15O]+;175.1487:[C13H20-H]+;177.1282:[C12H17O]+;193.1595:[C13H20O]+H+;200.1528:[C15H22-2H]+;201.1633:[C15H22-H]+;217.1594:[C15H22O-H]+ UHFFFAOYSA KXTCYNARSLCXMW 343.3749585915553 43.0179_37.3;79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0697_93.2;106.0406_27.3;107.0859_233.1;111.0827_32.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;131.0851_93.2;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;147.1185_44.0;161.0953_32.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;200.1528_32.0;201.1633_30.0;217.1594_50.0 32 63 722 722_CNP0231338 0.737901978376125 0.4684069067229066 InChI=1S/C15H22O2/c1-11-6-5-7-13(16)12(2)10-15(3,4)9-8-14(11)17/h8-11H,5-7H2,1-4H3 696.0;1408.0;796.0;1244.0;1144.0;1044.0;796.0;960.0;1060.0;1903.0;1508.0;796.0;696.0;1539.0;1439.0;1439.0;696.0;1539.0;796.0;1439.0;696.0;1539.0;1639.0;1244.0;1639.0;1244.0;1539.0;796.0;696.0;1686.0;1586.0;843.0 2 43.0179:[C]([C])=O;79.055:[C]=[C]C([C])([C])[C];81.0702:[C]([C])=[C][C]([C])[C];91.0546:[C](=[C])C([C])([C])[C]=[C];92.0576:[C](=[C])C([C])([C])[C]=[C];93.0707:[C](=[C])C([C])([C])[C]=[C];95.0492:[C]=[C]C([C]([C])[C])=O;95.0865:[C]([C])=[C]C([C])([C])[C];97.1022:[C]([C])=[C]C([C])([C])[C];105.0697:C([C])(=[C]C([C])([C])[C])[C];106.0406:[C](=[C]C([C])([C])[C])[C]=O;107.0859:[C](=[C])C([C])([C])[C]=[C][C];111.0827:[C]([C])[C]([C])C([C]=[C])=O;119.0852:[C](=[C])C([C])([C])[C]=C([C])[C];121.1013:[C](=[C])C([C])([C])[C]=C([C])[C];123.1178:[C]([C])[C]C([C])=[C][C]([C])[C];125.0952:C([C])(=[C][C]([C])[C])C([C])=O;133.1007:[C](=[C])C([C])([C])[C]=C([C])[C][C];135.08:[C](=[C])C([C])([C])[C]=C([C])[C]=O;136.1213:[C]([C])[C]([C])[C][C]=[C][C]([C])[C];137.0939:[C](=[C])C([C])([C])[C]=C([C])[C]=O;147.1185:[C]([C])[C]C([C])=[C]C([C])([C])[C]=[C];160.1199:[C](=[C][C][C]([C])[C])C([C])([C])[C]=[C][C];161.0953:[C](=[C]C([C][C])=O)C([C])([C])[C]=[C][C];174.1391:[C]([C])[C]([C])[C][C]=[C]C([C])([C])[C]=[C][C];175.1121:[C]([C])[C]C([C]=[C]C([C])([C])[C]=[C][C])=O;175.1487:[C]([C])[C]([C])[C][C]=[C]C([C])([C])[C]=[C][C];177.1282:[C](=[C]C([C]([C])[C])=O)C([C])([C])[C]=[C][C];193.1595:[C]([C])[C]([C])C([C]=[C]C([C])([C])[C]=[C][C])=O;200.1528:[C]1[C][C][C]C([C])=[C]C([C])([C])[C]=[C][C][C]1[C];201.1633:[C]1[C][C][C]C([C])=[C]C([C])([C])[C]=[C][C][C]1[C];217.1594:[C]1[C][C][C]C([C])=[C]C([C])([C])[C]=[C]C([C]1[C])=O 234.161979944 CNP0258244 C15H22O2 43.0179:[C2H2O]+H+;79.055:[C6H8-H]+;81.0702:[C6H10-H]+;91.0546:[C7H9-2H]+;92.0576:[C7H9-H]+;93.0707:[C7H9]+;95.0492:[C6H8O-H]+;95.0865:[C7H11]+;97.1022:[C7H11+H]+H+;105.0697:[C8H11-2H]+;106.0406:[C7H8O-2H]+;107.0859:[C8H12-H]+;111.0827:[C7H10O]+H+;119.0852:[C9H12-H]+;121.1013:[C9H12]+H+;123.1178:[C9H14]+H+;125.0952:[C8H12O]+H+;133.1007:[C10H14-H]+;135.08:[C9H12O-H]+;136.1213:[C10H16]+;137.0939:[C9H12O]+H+;147.1185:[C11H16-H]+;160.1199:[C12H18-2H]+;161.0953:[C11H15O-2H]+;174.1391:[C13H20-2H]+;175.1121:[C12H17O-2H]+;175.1487:[C13H20-H]+;177.1282:[C12H18O-H]+;193.1595:[C13H20O]+H+;200.1528:[C15H22-2H]+;201.1633:[C15H22-H]+;217.1594:[C15H22O-H]+ UHFFFAOYSA NFDDZSDTJCSOCJ 343.3680294410481 43.0179_37.3;79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0697_93.2;106.0406_27.3;107.0859_233.1;111.0827_32.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;147.1185_44.0;160.1199_159.8;161.0953_32.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;200.1528_32.0;201.1633_30.0;217.1594_50.0 32 63 722 722_CNP0258244 0.7371498020661087 0.467936735558856 InChI=1S/C15H22O2/c1-14(2,3)11-7-10(9-16)8-12(13(11)17)15(4,5)6/h7-9,17H,1-6H3 1324.0;1684.0;1324.0;1784.0;1684.0;1584.0;1672.0;1572.0;1772.0;1772.0;1772.0;1572.0;1224.0;2067.0;1967.0;2167.0;1324.0;1324.0;1224.0;1784.0;1784.0;808.0;1784.0;1684.0;1584.0;1672.0;896.0;1203.0;1103.0;1103.0;360.0 2 43.0179:[c][C]=O;79.055:[c][c]C([C])([C])[C];81.0702:[c]([c])C([C])([C])[C];91.0546:c([c])([c])C([C])([C])[C];92.0576:c([c])([c])C([C])([C])[C];93.0707:c([c])([c])C([C])([C])[C];95.0492:c([c])([c][O])[C]([C])[C];95.0865:[c][c][c]C([C])([C])[C];97.1022:[c][c][c]C([C])([C])[C];105.0697:[c]([c])[c][c]C([C])([C])[C];106.0406:[c]([c][c][C]([C])[C])[C]=O;107.0859:[c]([c])[c][c]C([C])([C])[C];111.0827:c([c])([c][O])C([C])([C])[C];119.0852:c([c])([c][c]C([C])([C])[C])[C];121.1013:c([c])([c][c]C([C])([C])[C])[C];123.1178:c([c])([c][c]C([C])([C])[C])[C];125.0952:[c]([c][c]C([C])([C])[C])[C]=O;135.08:c([c])([c][c]C([C])([C])[C])[C]=O;137.0939:c([c])([c][c]C([C])([C])[C])[C]=O;147.1185:[c]([c]C([C])([C])[C])[c]C([C])([C])[C];160.1199:c([c])([c][c]C([C])([C])[C])C([C])([C])[C];161.0953:c1([c][c][c]c([c]1)C([C])([C])[C])[C]=O;173.1335:c([c])([c]c([c])C([C])([C])[C])C([C])([C])[C];174.1391:c([c])([c]c([c])C([C])([C])[C])C([C])([C])[C];175.1487:c([c])([c]c([c])C([C])([C])[C])C([C])([C])[C];177.1282:c([c])(c(c([c])C([C])([C])[C])[O])[C]([C])[C];193.1595:[c]1[c]c(c(c([c]1)C([C])([C])[C])[O])[C]([C])[C];199.1477:c1([c]c([c]c([c]1)C([C])([C])[C])C([C])([C])[C])[C];200.1528:c1([c]c([c]c([c]1)C([C])([C])[C])C([C])([C])[C])[C];201.1633:c1([c]c([c]c([c]1)C([C])([C])[C])C([C])([C])[C])[C];217.1594:c1([c]c([c]c([c]1)C([C])([C])[C])C([C])([C])[C])[C]=O 234.161979944 CNP0303701 C15H22O2 43.0179:[C2HO+H]+H+;79.055:[C6H8-H]+;81.0702:[C6H10-H]+;91.0546:[C7H9-2H]+;92.0576:[C7H9-H]+;93.0707:[C7H9]+;95.0492:[C6H8O-H]+;95.0865:[C7H10]+H+;97.1022:[C7H10+2H]+H+;105.0697:[C8H11-2H]+;106.0406:[C7H8O-2H]+;107.0859:[C8H11]+;111.0827:[C7H11O]+;119.0852:[C9H12-H]+;121.1013:[C9H12]+H+;123.1178:[C9H12+2H]+H+;125.0952:[C8H11O+H]+H+;135.08:[C9H12O-H]+;137.0939:[C9H12O]+H+;147.1185:[C11H17-2H]+;160.1199:[C12H18-2H]+;161.0953:[C11H11O+H]+H+;173.1335:[C13H19-2H]+;174.1391:[C13H19-H]+;175.1487:[C13H19]+;177.1282:[C12H18O-H]+;193.1595:[C13H18O+2H]+H+;199.1477:[C15H20-H]+;200.1528:[C15H20]+;201.1633:[C15H20]+H+;217.1594:[C15H20O]+H+ UHFFFAOYSA DOZRDZLFLOODMB 343.0233681139351 43.0179_37.3;79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0697_93.2;106.0406_27.3;107.0859_233.1;111.0827_32.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;135.08_34.6;137.0939_28.6;147.1185_44.0;160.1199_159.8;161.0953_32.6;173.1335_38.6;174.1391_57.9;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 31 63 722 722_CNP0303701 0.7537965785336572 0.4662476828252997 InChI=1S/C15H22O2/c1-10-9-17-13-8-15(16)6-4-5-11(2)14(15,3)7-12(10)13/h9,11,16H,4-8H2,1-3H3 1392.0;1492.0;2020.0;1592.0;2282.0;2151.0;2051.0;696.0;1920.0;1656.0;1156.0;1044.0;1156.0;1056.0;796.0;1392.0;1056.0;1244.0;1915.0;1815.0;1715.0;1056.0;1056.0;1256.0;1756.0;2046.0;1946.0;1846.0;360.0 2 43.0179:[C]([C])[O];59.0481:[C]([C])([C])[O];79.055:[c]([C])[c][C][C][C];81.0702:[C]([C])([C])[C]([C])[C];91.0546:c([C])([c])c([C])[c][C];92.0576:c([C])([c])[c][C][C][C];93.0707:c([C])([c])[c][C][C][C];95.0492:c1([C])[c]oc([C])[c]1;95.0865:[C]([C])([C])[C]([C])[C][c];97.1022:[C]([C])[C]([C])[C]([C])[C];107.0859:[C]1[C][C][C][C]([C])[C]1[C];111.0827:[C]1[C][C][C]([C]([C])[C]1)[O];121.1013:[C]1[C][C][C]C([C])([C])[C]1[C];123.1178:[C]1[C][C][C]C([C])([C])[C]1[C];125.0952:[C]1[C][C][C]([C]([C])[C]1[C])[O];135.08:c1([C])[c]oc([C])c1[C][C][C];136.1213:[C]1[C][C][C]([C])C([C])([C])[C]1[C];137.0939:[C]1[C][C]C([C])(C([C])([C])[C]1)[O];158.107:[C]1[C][C][C]2[C][c][c][C]C2([C])[C]1[C];159.1169:[C]1[C][C][C]2[C][c][c][C]C2([C])[C]1[C];160.1199:[C]1[C][C][C]2[C][c][c][C]C2([C])[C]1[C];161.0953:c1([C])[c]oc2[C][C]([C])[C]([C])[C]c12;175.1121:[C]([C])[C]1[C]c2c([C][C]1[C])c([C])[c]o2;177.1282:[C]([C])[C]1[C]c2c([C][C]1[C])c([C])[c]o2;193.1595:[C]([C])[C]([C])[C]([C])[C]c([c][C])c([C])o[c];199.1477:[C]1[C][C][C]2[C][c]c([C]C2([C])[C]1[C])c([C])[c];200.1528:[C]1[C][C][C]2[C][c]c([C]C2([C])[C]1[C])c([C])[c];201.1633:[C]1[C][C][C]2[C][c]c([C]C2([C])[C]1[C])c([C])[c];217.1594:[C]1[C][C][C]2[C]c3c([C]C2([C])[C]1[C])c([C])[c]o3 234.161979944 CNP0141147 C15H22O2 43.0179:[C2H3O]+;59.0481:[C3H5O+H]+H+;79.055:[C6H8-H]+;81.0702:[C6H11-2H]+;91.0546:[C7H8-H]+;92.0576:[C7H9-H]+;93.0707:[C7H9]+;95.0492:[C6H6O]+H+;95.0865:[C7H11]+;97.1022:[C7H13]+;107.0859:[C8H12-H]+;111.0827:[C7H11O]+;121.1013:[C9H14-H]+;123.1178:[C9H14]+H+;125.0952:[C8H14O-H]+;135.08:[C9H11O]+;136.1213:[C10H16]+;137.0939:[C9H15O-2H]+;158.107:[C12H16-2H]+;159.1169:[C12H16-H]+;160.1199:[C12H16]+;161.0953:[C11H12O]+H+;175.1121:[C12H14O]+H+;177.1282:[C12H14O+2H]+H+;193.1595:[C13H19O+H]+H+;199.1477:[C15H21-2H]+;200.1528:[C15H21-H]+;201.1633:[C15H21]+;217.1594:[C15H20O]+H+ UHFFFAOYSA YGPYHQDJFQOKLN 341.7851995463517 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;107.0859_233.1;111.0827_32.6;121.1013_46.0;123.1178_86.6;125.0952_73.3;135.08_34.6;136.1213_32.0;137.0939_28.6;158.107_39.3;159.1169_999.0;160.1199_159.8;161.0953_32.6;175.1121_36.0;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 29 63 722 722_CNP0141147 0.7440289316808991 0.4653243573919048 InChI=1S/C15H22O2/c1-10-3-4-12-11(9-10)5-7-15(2)14(12)13(16)6-8-17-15/h5,7,10-12,14H,3-4,6,8-9H2,1-2H3 696.0;1492.0;1244.0;1044.0;1504.0;1404.0;1404.0;1492.0;796.0;696.0;1244.0;1604.0;1044.0;1392.0;1504.0;796.0;696.0;1392.0;1504.0;1404.0;1392.0;1392.0;1256.0;1056.0;1256.0;1551.0;1451.0;1056.0;1451.0;808.0;696.0;1663.0;1563.0;820.0 2 43.0179:[C]([C])=O;59.0481:[C]([C])O[C];79.055:[C]1[C][C][C][C][C]1;81.0702:[C]1[C][C][C][C][C]1;91.0546:[C]1=[C][C][C][C][C]1[C];92.0576:[C]1=[C][C][C][C][C]1[C];93.0707:[C]1=[C][C][C][C][C]1[C];95.0492:[C]([C])[C][C]C([C])=O;95.0865:[C]1[C][C]([C])[C][C][C]1;97.1022:[C]1[C][C]([C])[C][C][C]1;105.0697:[C]1[C][C][C][C]([C]=[C])[C]1;106.0406:[C]1=[C][C][C][C]C1([C])[O];107.0859:[C]1[C][C][C][C]([C]=[C])[C]1;111.0827:[C](=[C][C][C])[C]([C])O[C];119.0852:[C]1=[C][C]([C])[C]([C])[C][C]1[C];121.1013:[C]1[C][C]([C])[C][C]([C]=[C])[C]1;123.1178:[C]1[C][C]([C])[C][C]([C]=[C])[C]1;125.0952:[C]([C][C][C])[C][C]C([C])=O;133.1007:[C]([C])[C]1[C]([C]=[C][C]([C])[C]1)[C];135.08:[C]1=[C][C][C]([C])[C]([C]=O)[C]1[C];136.1213:[C]=[C][C]([C][C]([C])[C])[C]([C])[C];137.0939:[C]([C])([C])[C][C][C]([C])[C][C]=O;145.1008:[C]1[C][C][C][C]2[C]=[C][C]([C])[C][C]12;147.1185:[C]1[C][C][C][C]2[C]=[C][C]([C])[C][C]12;161.0953:[C]1[C][C][C][C]2[C]=[C]C([C])([C][C]12)[O];173.1335:[C]1[C][C]([C])[C][C]2[C]=[C][C]([C])[C]([C]12)[C];174.1391:[C]1[C][C]([C])[C][C]2[C]=[C][C]([C])[C]([C]12)[C];175.1121:[C]1[C][C][C][C]2[C]=[C][C]([C])[C]([C]12)[C]=O;175.1487:[C]1[C][C]([C])[C][C]2[C]=[C][C]([C])[C]([C]12)[C];177.1282:[C]1[C][C]([C])[C][C]2[C]=[C]C([C])([C][C]12)[O];193.1595:[C]1[C][C]([C])[C][C]2[C]=[C]C([C])([C][C]12)O[C];200.1528:[C]1[C][C]([C])[C][C]2[C]=[C][C]([C])[C]([C]12)[C][C][C];201.1633:[C]1[C][C]([C])[C][C]2[C]=[C][C]([C])[C]([C]12)[C][C][C];217.1594:[C]1[C][C]([C])[C][C]2[C]=[C][C]([C])[C]([C]12)C([C][C])=O 234.161979944 CNP0072686 C15H22O2 43.0179:[C2H2O]+H+;59.0481:[C3H5O+H]+H+;79.055:[C6H9-2H]+;81.0702:[C6H9]+;91.0546:[C7H8-H]+;92.0576:[C7H8]+;93.0707:[C7H8]+H+;95.0492:[C6H8O-H]+;95.0865:[C7H12-H]+;97.1022:[C7H12]+H+;105.0697:[C8H11-2H]+;106.0406:[C7H8O-2H]+;107.0859:[C8H11]+;111.0827:[C7H10O]+H+;119.0852:[C9H12-H]+;121.1013:[C9H14-H]+;123.1178:[C9H14]+H+;125.0952:[C8H12O]+H+;133.1007:[C10H14-H]+;135.08:[C9H10O]+H+;136.1213:[C10H15]+H+;137.0939:[C9H13O]+;145.1008:[C11H15-2H]+;147.1185:[C11H15]+;161.0953:[C11H15O-2H]+;173.1335:[C13H18-H]+;174.1391:[C13H18]+;175.1121:[C12H15O]+;175.1487:[C13H18]+H+;177.1282:[C12H18O-H]+;193.1595:[C13H20O]+H+;200.1528:[C15H22-2H]+;201.1633:[C15H22-H]+;217.1594:[C15H22O-H]+ UHFFFAOYSA RMXWBAZVHFTPRY 341.1083512120355 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0697_93.2;106.0406_27.3;107.0859_233.1;111.0827_32.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;145.1008_36.6;147.1185_44.0;161.0953_32.6;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;200.1528_32.0;201.1633_30.0;217.1594_50.0 34 63 722 722_CNP0072686 0.737573937454104 0.4642158133448951 InChI=1S/C15H22O2/c1-9-5-4-6-15(3)8-13-11(7-12(9)15)10(2)14(16)17-13/h5,10-13H,4,6-8H2,1-3H3 1156.0;1651.0;1492.0;1044.0;1244.0;1144.0;1044.0;1504.0;1144.0;1492.0;1244.0;796.0;1416.0;1244.0;796.0;696.0;1768.0;1868.0;1504.0;696.0;1404.0;1256.0;1056.0;1256.0;1256.0;1156.0;1880.0;1056.0;808.0;1156.0;1663.0;1563.0;820.0 2 43.0179:[C]([C])=O;59.0481:[C]([C])[C][O];79.055:C([C])(=[C])[C][C][C];81.0702:[C]([C])=C([C])[C][C];91.0546:[C]=1[C][C][C]([C])[C][C]1;92.0576:[C]=1[C][C][C]([C])[C][C]1;93.0707:[C]=1[C][C][C]([C])[C][C]1;95.0492:[C]([C])([C][C][C])[C]=O;95.0865:[C]=1[C][C][C]([C])[C][C]1;97.1022:[C]([C][C])=C([C])[C][C];105.0697:[C]=1[C][C][C]([C])[C]([C])[C]1;107.0859:[C]=1[C][C][C]([C])[C]C1[C];111.0827:[C]([C])([C]([C])[C][C])[C]=O;119.0852:[C]=1[C][C]C([C])([C])[C]([C])[C]1;121.1013:[C]=1[C][C][C]([C])[C]([C])C1[C];123.1178:[C]=1[C][C][C]([C])[C]([C])C1[C];125.0952:[C]([C])[C][C][C][C]([C])[C]=O;133.1007:[C]([C])[C]1[C][C][C][C]C1([C])[C];135.08:C([C])(=[C])[C][C][C][C]([C])[C]=O;136.1213:[C]=1[C][C]C([C])([C])[C]([C])C1[C];137.0939:C([C])(=[C])[C][C][C][C]([C])[C]=O;145.1008:[C]=1[C][C]C2([C])[C][C][C][C][C]2[C]1;147.1185:[C]=1[C][C]C2([C])[C][C][C][C][C]2[C]1;161.0953:[C]=1[C][C]C2([C])[C][C]([C][C][C]2[C]1)[O];173.1335:[C]=1[C][C]C2([C])[C][C][C]([C][C]2[C]1)[C][C];174.1391:[C]=1[C][C]C2([C])[C][C][C]([C][C]2[C]1)[C][C];175.1121:[C]([C])[C]1[C][C]([C]([C])[C]=O)[C][C][C]1[C];175.1487:[C]=1[C][C]C2([C])[C][C][C]([C][C]2[C]1)[C][C];177.1282:[C]=1[C][C]C2([C])[C][C]([C][C][C]2C1[C])[O];193.1595:[C]=1[C][C]C2([C])[C][C]([C]([C][C]2[C]1)[C][C])[O];200.1528:[C]=1[C][C]C2([C])[C][C][C]([C][C]2C1[C])[C]([C])[C];201.1633:[C]=1[C][C]C2([C])[C][C][C]([C][C]2C1[C])[C]([C])[C];217.1594:[C]=1[C][C]C2([C])[C][C][C]([C][C]2C1[C])[C]([C])[C]=O 234.161979944 CNP0295257 C15H22O2 43.0179:[C2HO+H]+H+;59.0481:[C3H4O+2H]+H+;79.055:[C6H8-H]+;81.0702:[C6H9]+;91.0546:[C7H9-2H]+;92.0576:[C7H9-H]+;93.0707:[C7H9]+;95.0492:[C6H8O-H]+;95.0865:[C7H9+H]+H+;97.1022:[C7H11+H]+H+;105.0697:[C8H11-2H]+;107.0859:[C8H12-H]+;111.0827:[C7H10O]+H+;119.0852:[C9H13-2H]+;121.1013:[C9H14-H]+;123.1178:[C9H14]+H+;125.0952:[C8H11O+H]+H+;133.1007:[C10H15-2H]+;135.08:[C9H12O-H]+;136.1213:[C10H16]+;137.0939:[C9H12O]+H+;145.1008:[C11H15-2H]+;147.1185:[C11H15]+;161.0953:[C11H15O-2H]+;173.1335:[C13H19-2H]+;174.1391:[C13H19-H]+;175.1121:[C12H17O-2H]+;175.1487:[C13H19]+;177.1282:[C12H18O-H]+;193.1595:[C13H19O+H]+H+;200.1528:[C15H22-2H]+;201.1633:[C15H22-H]+;217.1594:[C15H22O-H]+ UHFFFAOYSA TZQBXGMUUIPSOJ 340.29572744516287 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0697_93.2;107.0859_233.1;111.0827_32.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;145.1008_36.6;147.1185_44.0;161.0953_32.6;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;200.1528_32.0;201.1633_30.0;217.1594_50.0 33 63 722 722_CNP0295257 0.7355723592816685 0.463898364463471 InChI=1S/C15H22O2/c1-9(2)12-7-8-17-15(12)14-10(3)5-6-13(14)11(4)16/h7-10,13-14H,5-6H2,1-4H3 348.0;1803.0;796.0;2034.0;1903.0;1803.0;696.0;1539.0;1439.0;1244.0;2282.0;1144.0;1291.0;448.0;2298.0;2098.0;2198.0;348.0;2282.0;1044.0;2282.0;1144.0;1903.0;1903.0;1244.0;2034.0;1934.0;796.0;1834.0;696.0;448.0;2429.0;2329.0;843.0 2 43.0179:[C]([C])=O;79.055:[C]([C])([C])c([c])[c];81.0702:[C]1[C][C]([C])[C][C]1;91.0546:[c][c]c([C]([C])[C])[c];92.0576:[C]1[C][C]([C])[C]([C]1)[c];93.0707:[C]1[C][C]([C])[C]([C]1)[c];95.0492:[c]1[c]c([C][C])[c]o1;95.0865:[C]([C][C][C])[C][C][C];97.1022:[C]([C][C][C])[C][C][C];105.0445:[c]1[c]c([C][C])c([C])o1;105.0697:[c][c]c([C]([C])[C])[c][C];106.0406:[c]1[c]c([C][C])c([C])o1;107.0859:[C]1[C][C]([C])[C][C]1[C][C];111.0827:[c]1[c]c([C]([C])[C])[c]o1;119.0852:[C]1[C][C]([C])[C]([C]1[C][C])[c];121.1013:[C]1[C][C]([C])[C]([C]1[C][C])[c];123.1178:[C]1[C][C]([C])[C]([C]1[C][C])[c];125.0952:[C]1[C][C]([C])[C][C]1C([C])=O;133.1007:[c][c]c([C]([C])[C])[c][C][C][C];135.08:[c]1[c]c([C][C])c([C][C][C])o1;136.1213:[c][c]c([C]([C])[C])[c][C][C][C];137.0939:[c]1[c]c([C][C])c([C][C][C])o1;147.1185:[C]1[C][C]([C])[C]([C]1)[c][c][C]([C])[C];160.1199:[C]1[C][C]([C])[C]([C]1)[c]c([c])[C]([C])[C];161.0953:[C][C][C]([C])[C]c1c([c][c]o1)[C][C];173.1335:[C]1[C][C]([C])[C]([C]1)[c]c([c][c])[C]([C])[C];174.1391:[C]1[C][C]([C])[C]([C]1)[c]c([c][c])[C]([C])[C];175.1121:[C]1[C][C]([C])[C]([C]1)c2c([c][c]o2)[C][C];175.1487:[C]1[C][C]([C])[C]([C]1)[c]c([c][c])[C]([C])[C];177.1282:[C]1[C][C]([C])[C]([C]1)c2c([c][c]o2)[C][C];193.1595:[C]1[C][C]([C])[C]([C]1)c2c([c][c]o2)[C]([C])[C];200.1528:[C]1[C][C]([C])[C]([C]1[C][C])[c]c([c][c])[C]([C])[C];201.1633:[C]1[C][C]([C])[C]([C]1[C][C])[c]c([c][c])[C]([C])[C];217.1594:[C]1[C][C]([C])[C]([C]1[C][C])c2c([c][c]o2)[C]([C])[C] 234.161979944 CNP0258428 C15H22O2 43.0179:[C2H3O]+;79.055:[C6H8-H]+;81.0702:[C6H10-H]+;91.0546:[C7H9-2H]+;92.0576:[C7H10-2H]+;93.0707:[C7H10-H]+;95.0492:[C6H6O]+H+;95.0865:[C7H12-H]+;97.1022:[C7H12]+H+;105.0445:[C7H7O-2H]+;105.0697:[C8H10-H]+;106.0406:[C7H7O-H]+;107.0859:[C8H13-2H]+;111.0827:[C7H9O+H]+H+;119.0852:[C9H13-2H]+;121.1013:[C9H13]+;123.1178:[C9H13+H]+H+;125.0952:[C8H13O]+;133.1007:[C10H14-H]+;135.08:[C9H11O]+;136.1213:[C10H14+H]+H+;137.0939:[C9H11O+H]+H+;147.1185:[C11H17-2H]+;160.1199:[C12H18-2H]+;161.0953:[C11H15O-2H]+;173.1335:[C13H19-2H]+;174.1391:[C13H19-H]+;175.1121:[C12H16O-H]+;175.1487:[C13H19]+;177.1282:[C12H16O]+H+;193.1595:[C13H19O+H]+H+;200.1528:[C15H22-2H]+;201.1633:[C15H22-H]+;217.1594:[C15H22O-H]+ UHFFFAOYSA DVIZGXBTTFXQQC 340.063019952386 43.0179_37.3;79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0445_28.6;105.0697_93.2;106.0406_27.3;107.0859_233.1;111.0827_32.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;147.1185_44.0;160.1199_159.8;161.0953_32.6;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;200.1528_32.0;201.1633_30.0;217.1594_50.0 34 63 722 722_CNP0258428 0.7439959318476509 0.4633189439951983 InChI=1S/C15H22O2/c1-6-15(5)8-7-11-10(4)14(16)17-13(11)12(15)9(2)3/h6,10-13H,1-2,7-8H2,3-5H3 1156.0;1651.0;1244.0;796.0;1244.0;1144.0;1044.0;1516.0;1044.0;1144.0;1244.0;796.0;1416.0;1244.0;796.0;696.0;1256.0;1256.0;696.0;1056.0;1256.0;1056.0;1256.0;1256.0;1156.0;1268.0;1056.0;808.0;1156.0;1663.0;1563.0;820.0 2 43.0179:[C]([C])=O;59.0481:[C]([C])[C][O];79.055:[C](=[C])C([C])([C])[C];81.0702:[C](=[C])[C]([C])[C][C];91.0546:[C](=[C])[C]([C])[C][C]=[C];92.0576:[C](=[C])[C]([C])[C][C]=[C];93.0707:[C](=[C])[C]([C])[C][C]=[C];95.0492:[C]([C])([C]([C])[C])[C]=O;95.0865:C(=[C])([C])[C][C]([C])[C];97.1022:C(=[C])([C])[C][C]([C])[C];105.0697:[C](=[C])C([C])([C])[C][C]=[C];107.0859:[C](=[C])[C]([C])[C]C(=[C])[C];111.0827:[C][C][C]([C]([C])[C]=O)[C];119.0852:[C](=[C])C([C])([C][C])[C][C]=[C];121.1013:[C](=[C])C([C])([C])[C]C(=[C])[C];123.1178:[C](=[C])C([C])([C])[C]C(=[C])[C];133.1007:[C]1[C][C][C][C](C(=[C])[C])[C]1[C];135.08:[C](=[C])C1([C])[C][C][C][C]([C]1)[O];136.1213:[C](=[C])C([C])([C][C])[C]C(=[C])[C];137.0939:[C](=[C])C1([C])[C][C][C][C]([C]1)[O];145.1008:[C](=[C])C1([C])[C][C][C][C][C]1[C]=[C];147.1185:[C](=[C])C1([C])[C][C][C][C][C]1[C]=[C];161.0953:[C](=[C])C1([C])[C][C][C][C]([C]1[C]=[C])[O];173.1335:[C](=[C])C1([C])[C][C][C]([C][C])[C][C]1[C]=[C];174.1391:[C](=[C])C1([C])[C][C][C]([C][C])[C][C]1[C]=[C];175.1121:[C](=[C])C1([C])[C][C][C]([C]([C])[C]=O)[C][C]1;175.1487:[C](=[C])C1([C])[C][C][C]([C][C])[C][C]1[C]=[C];177.1282:[C](=[C])C1([C])[C][C][C][C]([C]1C(=[C])[C])[O];193.1595:[C](=[C])C1([C])[C][C][C]([C][C])[C]([C]1[C]=[C])[O];200.1528:[C](=[C])C1([C])[C][C][C]([C]([C])[C])[C][C]1C(=[C])[C];201.1633:[C](=[C])C1([C])[C][C][C]([C]([C])[C])[C][C]1C(=[C])[C];217.1594:[C](=[C])C1([C])[C][C][C]([C]([C])[C]=O)[C][C]1C(=[C])[C] 234.161979944 CNP0162912 C15H22O2 43.0179:[C2HO+H]+H+;59.0481:[C3H4O+2H]+H+;79.055:[C6H9-2H]+;81.0702:[C6H10-H]+;91.0546:[C7H9-2H]+;92.0576:[C7H9-H]+;93.0707:[C7H9]+;95.0492:[C6H8O-H]+;95.0865:[C7H11]+;97.1022:[C7H11+H]+H+;105.0697:[C8H11-2H]+;107.0859:[C8H12-H]+;111.0827:[C7H10O]+H+;119.0852:[C9H13-2H]+;121.1013:[C9H14-H]+;123.1178:[C9H14]+H+;133.1007:[C10H15-2H]+;135.08:[C9H13O-2H]+;136.1213:[C10H16]+;137.0939:[C9H13O]+;145.1008:[C11H15-2H]+;147.1185:[C11H15]+;161.0953:[C11H15O-2H]+;173.1335:[C13H19-2H]+;174.1391:[C13H19-H]+;175.1121:[C12H17O-2H]+;175.1487:[C13H19]+;177.1282:[C12H18O-H]+;193.1595:[C13H19O+H]+H+;200.1528:[C15H22-2H]+;201.1633:[C15H22-H]+;217.1594:[C15H22O-H]+ UHFFFAOYSA LMNJALUUIMXUQQ 339.6382728755324 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0697_93.2;107.0859_233.1;111.0827_32.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;145.1008_36.6;147.1185_44.0;161.0953_32.6;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;200.1528_32.0;201.1633_30.0;217.1594_50.0 32 63 722 722_CNP0162912 0.7354679287667003 0.4628058150047139 InChI=1S/C15H22O2/c1-6-15(5)8-13-11(7-12(15)9(2)3)10(4)14(16)17-13/h6,10-13H,1-2,7-8H2,3-5H3 1056.0;1651.0;1244.0;1044.0;1244.0;1144.0;1044.0;1516.0;1044.0;1144.0;1244.0;796.0;1416.0;1244.0;796.0;696.0;1256.0;1256.0;696.0;1056.0;1256.0;1056.0;1256.0;1256.0;1156.0;1268.0;1056.0;808.0;1156.0;1663.0;1563.0;820.0 2 43.0179:[C]([C])[O];59.0481:[C]([C])[C][O];79.055:[C](=[C])[C]([C])[C][C];81.0702:[C](=[C])[C]([C])[C][C];91.0546:[C](=[C])[C]([C])[C][C]=[C];92.0576:[C](=[C])[C]([C])[C][C]=[C];93.0707:[C](=[C])[C]([C])[C][C]=[C];95.0492:[C]([C])([C][C][C])[C]=O;95.0865:[C](=[C])C([C])([C])[C][C];97.1022:[C](=[C])C([C])([C])[C][C];105.0697:[C](=[C])[C]([C])[C]([C])[C]=[C];107.0859:[C](=[C])[C]([C])[C]C(=[C])[C];111.0827:[C]([C])([C]([C])[C][C])[C]=O;119.0852:[C](=[C])C([C])([C])[C]([C])[C]=[C];121.1013:[C](=[C])[C]([C])[C]([C])C(=[C])[C];123.1178:[C](=[C])[C]([C])[C]([C])C(=[C])[C];133.1007:C(=[C])([C])[C]1[C][C][C][C][C]1[C];135.08:[C](=[C])C1([C])[C][C]([C][C][C]1)[O];136.1213:[C](=[C])C([C])([C])[C]([C])C(=[C])[C];137.0939:[C](=[C])C1([C])[C][C]([C][C][C]1)[O];145.1008:[C](=[C])C1([C])[C][C][C][C][C]1[C]=[C];147.1185:[C](=[C])C1([C])[C][C][C][C][C]1[C]=[C];161.0953:[C](=[C])C1([C])[C][C]([C][C][C]1[C]=[C])[O];173.1335:[C](=[C])C1([C])[C][C][C]([C][C]1[C]=[C])[C][C];174.1391:[C](=[C])C1([C])[C][C][C]([C][C]1[C]=[C])[C][C];175.1121:[C](=[C])C1([C])[C][C][C]([C][C]1)[C]([C])[C]=O;175.1487:[C](=[C])C1([C])[C][C][C]([C][C]1[C]=[C])[C][C];177.1282:[C](=[C])C1([C])[C][C]([C][C][C]1C(=[C])[C])[O];193.1595:[C](=[C])C1([C])[C][C]([C]([C][C]1[C]=[C])[C][C])[O];200.1528:[C](=[C])C1([C])[C][C][C]([C][C]1C(=[C])[C])[C]([C])[C];201.1633:[C](=[C])C1([C])[C][C][C]([C][C]1C(=[C])[C])[C]([C])[C];217.1594:[C](=[C])C1([C])[C][C][C]([C][C]1C(=[C])[C])[C]([C])[C]=O 234.161979944 CNP0423139 C15H22O2 43.0179:[C2H3O]+;59.0481:[C3H4O+2H]+H+;79.055:[C6H9-2H]+;81.0702:[C6H9]+;91.0546:[C7H9-2H]+;92.0576:[C7H9-H]+;93.0707:[C7H9]+;95.0492:[C6H8O-H]+;95.0865:[C7H11]+;97.1022:[C7H11+H]+H+;105.0697:[C8H11-2H]+;107.0859:[C8H12-H]+;111.0827:[C7H10O]+H+;119.0852:[C9H13-2H]+;121.1013:[C9H14-H]+;123.1178:[C9H14]+H+;133.1007:[C10H15-2H]+;135.08:[C9H13O-2H]+;136.1213:[C10H16]+;137.0939:[C9H13O]+;145.1008:[C11H15-2H]+;147.1185:[C11H15]+;161.0953:[C11H15O-2H]+;173.1335:[C13H19-2H]+;174.1391:[C13H19-H]+;175.1121:[C12H17O-2H]+;175.1487:[C13H19]+;177.1282:[C12H18O-H]+;193.1595:[C13H19O+H]+H+;200.1528:[C15H22-2H]+;201.1633:[C15H22-H]+;217.1594:[C15H22O-H]+ UHFFFAOYSA HHMGIPSZHRMYCD 339.26212109855624 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0697_93.2;107.0859_233.1;111.0827_32.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;145.1008_36.6;147.1185_44.0;161.0953_32.6;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;200.1528_32.0;201.1633_30.0;217.1594_50.0 32 63 722 722_CNP0423139 0.73490572340738 0.4623809969824776 InChI=1S/C15H22O2/c1-9-8-17-12-7-11-6-4-5-10(2)15(11,3)14(16)13(9)12/h8,10-11,14,16H,4-7H2,1-3H3 1803.0;1756.0;2182.0;1492.0;1244.0;696.0;1044.0;1144.0;1056.0;1056.0;1244.0;1492.0;1156.0;796.0;1044.0;1656.0;1056.0;1244.0;1915.0;1815.0;1715.0;1056.0;1056.0;1256.0;1592.0;2046.0;1946.0;1846.0;360.0 2 43.0179:[c][c]o;59.0481:[C]([C])[C][O];79.055:c([C])([c])[c][c][C];81.0702:[C]([C])([C])[C]([C])[C];93.0707:[C]1[C][C][C][C]([C])[C]1;95.0492:c1([C])[c]oc([C])[c]1;95.0865:[C]1[C][C][C][C]([C])[C]1;97.1022:[C]1[C][C][C][C]([C])[C]1;105.0445:c1([C])[c]oc([C])c1[C];106.0406:c1([C])[c]oc([C])c1[C];107.0859:[C]1[C][C][C]([C])[C]([C])[C]1;111.0827:[C]([C])([C])C([C])([C])[C][O];121.1013:[C]1[C][C][C]C([C])([C]1[C])[C];123.1178:[C]1[C][C][C]([C])[C]([C])[C]1[C];125.0952:[C]1[C][C][C]C([C])([C]1)[C][O];135.08:[C]([C])[C][C]c([c][c][C])o[c];136.1213:[C]1[C][C][C]([C])C([C])([C]1[C])[C];137.0939:[C]1[C][C][C]([C])C([C])([C]1)[C][O];158.107:[C]1[C][C][C]2[C][c][c][C]C2([C])[C]1[C];159.1169:[C]1[C][C][C]2[C][c][c][C]C2([C])[C]1[C];160.1199:[C]1[C][C][C]2[C][c][c][C]C2([C])[C]1[C];161.0953:c1([C])[c]oc2[C][C]([C])[C]([C])[C]c12;175.1121:[C]([C])[C]1[C]c2c(c([C])[c]o2)[C][C]1[C];177.1282:[C]([C])[C]1[C]c2c(c([C])[c]o2)[C][C]1[C];193.1595:c1([C])[c]oc([C][C]([C])[C]([C])[C]([C])[C])[c]1;199.1477:[C]1[C][C][C]2[C][c]c(c([C])[c])[C]C2([C])[C]1[C];200.1528:[C]1[C][C][C]2[C][c]c(c([C])[c])[C]C2([C])[C]1[C];201.1633:[C]1[C][C][C]2[C][c]c(c([C])[c])[C]C2([C])[C]1[C];217.1594:[C]1[C][C][C]2[C]c3c(c([C])[c]o3)[C]C2([C])[C]1[C] 234.161979944 CNP0403633 C15H22O2 43.0179:[C2HO+H]+H+;59.0481:[C3H5O+H]+H+;79.055:[C6H6]+H+;81.0702:[C6H10-H]+;93.0707:[C7H11-2H]+;95.0492:[C6H6O]+H+;95.0865:[C7H11]+;97.1022:[C7H11+H]+H+;105.0445:[C7H5O]+;106.0406:[C7H5O]+H+;107.0859:[C8H13-2H]+;111.0827:[C7H12O-H]+;121.1013:[C9H14-H]+;123.1178:[C9H16-H]+;125.0952:[C8H13O]+;135.08:[C9H11O]+;136.1213:[C10H16]+;137.0939:[C9H15O-2H]+;158.107:[C12H16-2H]+;159.1169:[C12H16-H]+;160.1199:[C12H16]+;161.0953:[C11H12O]+H+;175.1121:[C12H14O]+H+;177.1282:[C12H14O+2H]+H+;193.1595:[C13H18O+2H]+H+;199.1477:[C15H21-2H]+;200.1528:[C15H21-H]+;201.1633:[C15H21]+;217.1594:[C15H20O]+H+ UHFFFAOYSA ANKFPIBCTISOBX 338.95070611924507 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0445_28.6;106.0406_27.3;107.0859_233.1;111.0827_32.6;121.1013_46.0;123.1178_86.6;125.0952_73.3;135.08_34.6;136.1213_32.0;137.0939_28.6;158.107_39.3;159.1169_999.0;160.1199_159.8;161.0953_32.6;175.1121_36.0;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 29 63 722 722_CNP0403633 0.7427528532103461 0.4623735134081188 InChI=1S/C15H22O2/c1-10(2)12-4-5-15(8-12)11(3)6-14(17)7-13(15)9-16/h9,11-13H,1,4-8H2,2-3H3 696.0;1244.0;796.0;1244.0;1144.0;1044.0;1244.0;796.0;696.0;796.0;1144.0;1244.0;1044.0;1144.0;1144.0;1244.0;1044.0;696.0;1044.0;1244.0;1639.0;1244.0;1639.0;1244.0;1244.0;796.0;696.0;1686.0;1586.0;843.0 2 43.0179:[C]([C])=O;79.055:[C][C][C]([C])[C]=[C];81.0702:C(=[C])([C])[C]([C])[C];91.0546:[C]1[C][C]([C][C]1)[C]=[C];92.0576:[C]1[C][C]([C][C]1)[C]=[C];93.0707:[C]1[C][C]([C][C]1)[C]=[C];95.0492:[C]([C])[C]C([C][C])=O;95.0865:[C][C][C]([C])C(=[C])[C];97.1022:[C][C][C]([C])C(=[C])[C];107.0859:[C]1[C][C]([C][C]1)C(=[C])[C];111.0827:[C]1[C][C][C][C]1[C][C]=O;119.0852:[C]1[C][C]([C][C]1[C][C])[C]=[C];121.1013:[C]1[C][C]([C][C]1[C][C])[C]=[C];123.1178:[C]1[C][C]([C][C]1[C][C])[C]=[C];125.0952:[C]1[C][C][C][C]1[C]([C])[C]=O;133.1007:[C]1[C][C]([C][C]1[C]([C])[C])[C]=[C];135.08:[C]1[C][C]([C][C]1[C][C]=O)[C]=[C];136.1213:[C]1[C][C]([C][C]1[C][C])C(=[C])[C];137.0939:[C]1[C][C][C][C]1[C]([C])[C][C]=O;147.1185:[C]1[C][C]([C]C1([C][C])[C])C(=[C])[C];160.1199:[C]1[C][C]([C]C1([C][C])[C][C])C(=[C])[C];161.0953:[C]1[C][C]([C]C1([C][C])[C][C]=O)[C]=[C];174.1391:[C]1[C][C]([C]C1([C][C])[C]([C])[C])C(=[C])[C];175.1121:[C]1[C][C]([C]C1([C][C])[C]([C])[C]=O)[C]=[C];175.1487:[C]1[C][C]([C]C1([C]([C])[C])[C][C])C(=[C])[C];177.1282:[C]1[C][C]([C]C1([C][C])[C][C]=O)C(=[C])[C];193.1595:[C]1[C][C]([C]C1([C][C])[C]([C])[C]=O)C(=[C])[C];200.1528:[C]1[C][C]([C]C12[C]([C])[C][C][C][C]2[C])C(=[C])[C];201.1633:[C]1[C][C]([C]C12[C]([C])[C][C][C][C]2[C])C(=[C])[C];217.1594:[C]1[C][C]([C]C12[C]([C])[C]C([C][C]2[C])=O)C(=[C])[C] 234.161979944 CNP0321417 C15H22O2 43.0179:[C2H2O]+H+;79.055:[C6H9-2H]+;81.0702:[C6H10-H]+;91.0546:[C7H9-2H]+;92.0576:[C7H9-H]+;93.0707:[C7H9]+;95.0492:[C6H9O-2H]+;95.0865:[C7H12-H]+;97.1022:[C7H12]+H+;107.0859:[C8H12-H]+;111.0827:[C7H9O+H]+H+;119.0852:[C9H13-2H]+;121.1013:[C9H13]+;123.1178:[C9H13+H]+H+;125.0952:[C8H11O+H]+H+;133.1007:[C10H15-2H]+;135.08:[C9H11O]+;136.1213:[C10H16]+;137.0939:[C9H13O]+;147.1185:[C11H17-2H]+;160.1199:[C12H18-2H]+;161.0953:[C11H15O-2H]+;174.1391:[C13H20-2H]+;175.1121:[C12H17O-2H]+;175.1487:[C13H21-2H]+;177.1282:[C12H18O-H]+;193.1595:[C13H20O]+H+;200.1528:[C15H22-2H]+;201.1633:[C15H22-H]+;217.1594:[C15H22O-H]+ UHFFFAOYSA RXSSJEZNYYKUBE 338.94522024757265 43.0179_37.3;79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;107.0859_233.1;111.0827_32.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;147.1185_44.0;160.1199_159.8;161.0953_32.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;200.1528_32.0;201.1633_30.0;217.1594_50.0 30 63 722 722_CNP0321417 0.734242124450103 0.4613339091717009 InChI=1S/C15H22O2/c1-9-5-4-6-15(3)8-13-11(7-12(9)15)10(2)14(16)17-13/h7,9-11,13H,4-6,8H2,1-3H3 1156.0;1651.0;1492.0;1044.0;1508.0;1408.0;1404.0;1308.0;1392.0;1244.0;1044.0;1504.0;1244.0;796.0;696.0;1504.0;1504.0;696.0;1404.0;1256.0;1056.0;1604.0;1256.0;1256.0;1156.0;1516.0;1056.0;808.0;1156.0;1663.0;1563.0;820.0 2 43.0179:[C]([C])=O;59.0481:[C]([C])[C][O];79.055:[C]([C])([C])[C]=[C][C];81.0702:[C]([C])[C]([C])[C]=[C];92.0576:[C]1[C][C][C]([C])[C][C]1;93.0707:[C]1[C][C][C]([C])[C][C]1;95.0492:[C]([C])([C][C]=[C])[C]=O;95.0865:[C]1[C][C][C]([C])[C][C]1;97.1022:[C]([C][C][C][C])[C][C];105.0697:[C]1[C][C][C]([C])C(=[C])[C]1;107.0859:[C]1[C][C][C]([C])C(=[C])[C]1;111.0827:[C][C][C][C]([C])[C][C][O];119.0852:[C]1[C][C]C([C])([C])C(=[C])[C]1;121.1013:[C]1[C][C][C]([C])C(=[C])[C]1[C];123.1178:[C]1[C][C][C]([C])C(=[C])[C]1[C];133.1007:[C]([C])C1=[C][C][C][C]C1([C])[C];135.08:[C]([C])([C])[C]=[C][C][C]([C])[C]=O;136.1213:[C]1[C][C]C([C])([C])C(=[C])[C]1[C];137.0939:[C]([C])([C])[C]=[C][C][C]([C])[C]=O;145.1008:[C]1[C][C]C2([C])[C][C][C][C]=C2[C]1;147.1185:[C]1[C][C]C2([C])[C][C][C][C]=C2[C]1;160.1199:[C]([C])C1=[C][C]([C][C])[C][C]C1([C])[C];161.0953:[C]1[C][C]C2([C])[C][C]([C][C]=C2[C]1)[O];173.1335:[C]1[C][C]C2([C])[C][C][C]([C]=C2[C]1)[C][C];174.1391:[C]1[C][C]C2([C])[C][C][C]([C]=C2[C]1)[C][C];175.1121:[C]([C])C1([C])[C][C][C]([C]=[C]1)[C]([C])[C]=O;175.1487:[C]1[C][C]C2([C])[C][C][C]([C]=C2[C]1)[C][C];177.1282:[C]1[C][C]C2([C])[C][C]([C][C]=C2[C]1[C])[O];193.1595:[C]1[C][C]C2([C])[C][C]([C]([C]=C2[C]1)[C][C])[O];200.1528:[C]1[C][C]C2([C])[C][C][C]([C]=C2[C]1[C])[C]([C])[C];201.1633:[C]1[C][C]C2([C])[C][C][C]([C]=C2[C]1[C])[C]([C])[C];217.1594:[C]1[C][C]C2([C])[C][C][C]([C]=C2[C]1[C])[C]([C])[C]=O 234.161979944 CNP0179514 C15H22O2 43.0179:[C2HO+H]+H+;59.0481:[C3H4O+2H]+H+;79.055:[C6H8-H]+;81.0702:[C6H9]+;92.0576:[C7H10-2H]+;93.0707:[C7H10-H]+;95.0492:[C6H6O]+H+;95.0865:[C7H10]+H+;97.1022:[C7H13]+;105.0697:[C8H11-2H]+;107.0859:[C8H11]+;111.0827:[C7H12O-H]+;119.0852:[C9H13-2H]+;121.1013:[C9H14-H]+;123.1178:[C9H14]+H+;133.1007:[C10H14-H]+;135.08:[C9H12O-H]+;136.1213:[C10H16]+;137.0939:[C9H12O]+H+;145.1008:[C11H15-2H]+;147.1185:[C11H15]+;160.1199:[C12H18-2H]+;161.0953:[C11H15O-2H]+;173.1335:[C13H19-2H]+;174.1391:[C13H19-H]+;175.1121:[C12H16O-H]+;175.1487:[C13H19]+;177.1282:[C12H18O-H]+;193.1595:[C13H19O+H]+H+;200.1528:[C15H22-2H]+;201.1633:[C15H22-H]+;217.1594:[C15H22O-H]+ UHFFFAOYSA UHXFRFWUSTUALX 338.1831331542059 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0697_93.2;107.0859_233.1;111.0827_32.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;145.1008_36.6;147.1185_44.0;160.1199_159.8;161.0953_32.6;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;200.1528_32.0;201.1633_30.0;217.1594_50.0 32 63 722 722_CNP0179514 0.735257479826525 0.4604546503243555 InChI=1S/C15H22O2/c1-10(2)7-13(16)9-12(4)14-6-5-11(3)8-15(14)17/h8,10,14H,4-7,9H2,1-3H3 696.0;896.0;1244.0;1044.0;1291.0;1191.0;1091.0;696.0;1191.0;1508.0;1244.0;1244.0;1144.0;1044.0;448.0;1291.0;1091.0;1044.0;1144.0;348.0;1291.0;1091.0;348.0;1291.0;448.0;1091.0;1091.0;1903.0;1191.0;960.0;1686.0;1586.0;843.0 2 43.0179:[C]([C])=O;59.0481:C([C])([C])=O;79.055:[C]([C]C([C])=[C])[C];81.0702:[C]([C]C([C])=[C])[C];91.0546:[C]1[C]C([C])=[C][C][C]1;92.0576:[C]1[C]C([C])=[C][C][C]1;93.0707:[C]1[C]C([C])=[C][C][C]1;95.0492:[C]1[C][C]=[C]C([C]1)=O;95.0865:[C]1[C]C([C])=[C][C][C]1;97.1022:[C]([C][C][C])[C][C]=[C];105.0445:[C]([C])=[C]C([C][C]=[C])=O;105.0697:[C]([C]C([C])=[C])[C][C]=[C];106.0406:[C]([C])=[C]C([C][C]=[C])=O;107.0859:[C]([C]C([C])=[C])[C][C]=[C];111.0827:[C]1[C]C([C])=[C]C([C]1)=O;117.0696:[C]1[C]C([C])=[C][C][C]1[C]=[C];119.0852:[C]1[C]C([C])=[C][C][C]1[C]=[C];121.1013:[C]([C]C([C])=[C])[C]C(=[C])[C];123.1178:[C]([C]C([C])=[C])[C]C(=[C])[C];125.0952:[C]([C])([C])[C]C([C][C]=[C])=O;131.0851:[C]1[C]C([C])=[C][C][C]1C(=[C])[C];133.1007:[C]1[C]C([C])=[C][C][C]1C(=[C])[C];135.08:[C]1[C]C([C])=[C]C([C]1[C]=[C])=O;136.1213:[C]1[C]C([C])=[C][C][C]1C(=[C])[C];137.0939:[C]1[C]C([C])=[C]C([C]1[C]=[C])=O;161.0953:[C]1[C]C([C])=[C]C([C]1C(=[C])[C][C])=O;175.1121:[C]1[C]C([C])=[C]C([C]1C(=[C])[C][C][C])=O;175.1487:[C]([C][C][C])[C]C(=[C])[C][C][C][C]([C])[C];177.1282:[C]1[C]C([C])=[C]C([C]1C(=[C])[C][C][C])=O;193.1595:[C]([C][C][C])[C]C(=[C])[C]C([C][C]([C])[C])=O;200.1528:[C]1[C]C([C])=[C][C][C]1C(=[C])[C][C][C][C]([C])[C];201.1633:[C]1[C]C([C])=[C][C][C]1C(=[C])[C][C][C][C]([C])[C];217.1594:[C]1[C]C([C])=[C]C([C]1C(=[C])[C][C][C][C]([C])[C])=O 234.161979944 CNP0326135 C15H22O2 43.0179:[C2H2O]+H+;59.0481:[C3H4O+2H]+H+;79.055:[C6H9-2H]+;81.0702:[C6H9]+;91.0546:[C7H9-2H]+;92.0576:[C7H9-H]+;93.0707:[C7H9]+;95.0492:[C6H6O]+H+;95.0865:[C7H9+H]+H+;97.1022:[C7H10+2H]+H+;105.0445:[C7H7O-2H]+;105.0697:[C8H11-2H]+;106.0406:[C7H7O-H]+;107.0859:[C8H11]+;111.0827:[C7H9O+H]+H+;117.0696:[C9H11-2H]+;119.0852:[C9H11]+;121.1013:[C9H13]+;123.1178:[C9H13+H]+H+;125.0952:[C8H13O]+;131.0851:[C10H13-2H]+;133.1007:[C10H13]+;135.08:[C9H11O]+;136.1213:[C10H13+2H]+H+;137.0939:[C9H11O+H]+H+;161.0953:[C11H13O]+;175.1121:[C12H15O]+;175.1487:[C13H21-2H]+;177.1282:[C12H15O+H]+H+;193.1595:[C13H21O]+;200.1528:[C15H22-2H]+;201.1633:[C15H22-H]+;217.1594:[C15H22O-H]+ UHFFFAOYSA WNGWJVAIJTYKCV 337.5385880515433 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0445_28.6;105.0697_93.2;106.0406_27.3;107.0859_233.1;111.0827_32.6;117.0696_86.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;131.0851_93.2;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;161.0953_32.6;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;200.1528_32.0;201.1633_30.0;217.1594_50.0 33 63 722 722_CNP0326135 0.7335496006219411 0.4601783226255779 InChI=1S/C15H22O2/c1-14(2)11-5-4-6-15(3)13(17-15)8-10(9-16)7-12(11)14/h7,9,11-13H,4-6,8H2,1-3H3 1060.0;1504.0;1244.0;796.0;1244.0;1144.0;1044.0;1044.0;796.0;696.0;1244.0;1244.0;1144.0;1044.0;796.0;1244.0;1044.0;960.0;1144.0;1244.0;796.0;1044.0;696.0;1244.0;1639.0;1244.0;1244.0;1880.0;796.0;896.0;1663.0;1563.0;820.0 2 43.0179:[C][C]=O;59.0481:[C]([C])([C])[O];79.055:[C]([C])[C]1[C][C]1[C];81.0702:[C]1([C])[C]C1([C])[C];91.0546:[C]=[C][C]1[C]C1([C])[C];92.0576:[C]=[C][C]1[C]C1([C])[C];93.0707:[C]=[C][C]1[C]C1([C])[C];95.0492:[C](=[C])[C][C]1[C]([C])O1;95.0865:[C]([C])[C]1[C]C1([C])[C];97.1022:[C]([C])[C]1[C]C1([C])[C];105.0445:[C](=[C][C]1[C][C]1[C])[C]=O;105.0697:[C](=[C][C]1[C]C1([C])[C])[C];106.0406:[C](=[C][C]1[C][C]1[C])[C]=O;107.0859:[C](=[C][C]1[C]C1([C])[C])[C];111.0827:[C][C][C]C1([C])[C]([C])O1;119.0852:[C](=[C][C]1[C]([C])C1([C])[C])[C];121.1013:[C](=[C][C]1[C]([C])C1([C])[C])[C];123.1178:[C]([C][C])[C]1[C]([C])C1([C])[C];125.0952:[C]([C])C1([C])[C]([C][C]=[C])O1;133.1007:[C]([C])[C]1[C]([C]=[C][C])C1([C])[C];135.08:[C](=[C][C]1[C]([C])C1([C])[C])[C]=O;136.1213:[C]([C])[C]1[C]([C]=[C][C])C1([C])[C];137.0939:[C](=[C][C]1[C]([C])C1([C])[C])[C]=O;147.1185:[C]([C][C])[C]1[C]([C]=[C][C])C1([C])[C];160.1199:[C]([C][C])[C]1[C]([C]=C([C])[C])C1([C])[C];161.0953:[C](=[C][C]1[C]C1([C])[C])[C][C]2[C]([C])O2;175.1121:[C](=[C][C]1[C]([C])C1([C])[C])[C][C]2[C]([C])O2;175.1487:[C]([C][C][C]([C])[C][C])[C]1[C]([C])C1([C])[C];177.1282:[C]([C][C])[C]1[C]([C]=C([C])[C]=O)C1([C])[C];193.1595:[C]1[C][C]C2([C])[C]([C][C]=[C][C]3[C]1[C]3[C])O2;200.1528:[C]1[C][C][C]([C])[C][C]C(=[C][C]2[C]1C2([C])[C])[C];201.1633:[C]1[C][C][C]([C])[C][C]C(=[C][C]2[C]1C2([C])[C])[C];217.1594:[C]1[C][C][C]([C])[C][C]C(=[C][C]2[C]1C2([C])[C])[C]=O 234.161979944 CNP0342255 C15H22O2 43.0179:[C2HO+H]+H+;59.0481:[C3H5O+H]+H+;79.055:[C6H9-2H]+;81.0702:[C6H10-H]+;91.0546:[C7H9-2H]+;92.0576:[C7H9-H]+;93.0707:[C7H9]+;95.0492:[C6H7O]+;95.0865:[C7H12-H]+;97.1022:[C7H12]+H+;105.0445:[C7H7O-2H]+;105.0697:[C8H11-2H]+;106.0406:[C7H7O-H]+;107.0859:[C8H11]+;111.0827:[C7H12O-H]+;119.0852:[C9H13-2H]+;121.1013:[C9H13]+;123.1178:[C9H15]+;125.0952:[C8H11O+H]+H+;133.1007:[C10H15-2H]+;135.08:[C9H12O-H]+;136.1213:[C10H15]+H+;137.0939:[C9H12O]+H+;147.1185:[C11H17-2H]+;160.1199:[C12H18-2H]+;161.0953:[C11H15O-2H]+;175.1121:[C12H17O-2H]+;175.1487:[C13H21-2H]+;177.1282:[C12H18O-H]+;193.1595:[C13H18O+2H]+H+;200.1528:[C15H22-2H]+;201.1633:[C15H22-H]+;217.1594:[C15H22O-H]+ UHFFFAOYSA FSJLFSAGQWYUAY 337.3360246477005 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0445_28.6;105.0697_93.2;106.0406_27.3;107.0859_233.1;111.0827_32.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;147.1185_44.0;160.1199_159.8;161.0953_32.6;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;200.1528_32.0;201.1633_30.0;217.1594_50.0 33 63 722 722_CNP0342255 0.7347920892008681 0.4594360704538848 InChI=1S/C15H22O2/c1-11-7-8-14(15(17)9-11)13(3)6-4-5-12(2)10-16/h5,9-10,13-14H,4,6-8H2,1-3H3 1060.0;1244.0;1044.0;1291.0;1191.0;1091.0;696.0;796.0;696.0;1244.0;448.0;1291.0;1091.0;1044.0;348.0;1291.0;796.0;1091.0;348.0;1291.0;1555.0;1160.0;1244.0;1244.0;712.0;896.0;1686.0;1586.0;843.0 2 43.0179:[C]([C])=O;79.055:[C]([C]C([C])=[C])[C];81.0702:[C]([C]C([C])=[C])[C];91.0546:[C]1[C]C([C])=[C][C][C]1;92.0576:[C]1[C]C([C])=[C][C][C]1;93.0707:[C]1[C]C([C])=[C][C][C]1;95.0492:[C]1[C][C]=[C]C([C]1)=O;95.0865:[C]([C][C][C][C])=[C][C];97.1022:[C]([C][C][C][C])=[C][C];107.0859:[C]([C][C][C]([C])[C])=[C][C];111.0827:[C]1[C]C([C])=[C]C([C]1)=O;119.0852:[C]1[C]C([C])=[C][C][C]1[C][C];121.1013:[C]1[C]C([C])=[C][C][C]1[C][C];123.1178:[C]([C]C([C])=[C])[C][C]([C])[C];125.0952:[C]([C][C][C][C])=C([C])[C]=O;133.1007:[C]1[C]C([C])=[C][C][C]1[C]([C])[C];135.08:[C]1[C][C]=[C]C([C]1[C]([C])[C])=O;136.1213:[C]1[C]C([C])=[C][C][C]1[C]([C])[C];137.0939:[C]1[C]C([C])=[C]C([C]1[C][C])=O;147.1185:[C]([C])[C]([C])[C]1[C][C]C([C])=[C][C]1;160.1199:[C][C][C][C]([C])[C]1[C][C]C([C])=[C][C]1;161.0953:[C][C][C][C]([C])[C]1[C][C][C]=[C]C1=O;175.1121:[C]([C][C][C]([C])[C]C([C]=[C][C])=O)=[C][C];175.1487:[C]([C][C][C]([C])[C][C][C]C([C])=[C])=[C][C];177.1282:[C][C][C][C]([C])[C]1[C][C]C([C])=[C]C1=O;193.1595:[C]([C][C][C]([C])[C]1[C][C][C]=[C]C1=O)=[C][C];200.1528:[C]([C][C][C]([C])[C]1[C][C]C([C])=[C][C]1)=C([C])[C];201.1633:[C]([C][C][C]([C])[C]1[C][C]C([C])=[C][C]1)=C([C])[C];217.1594:[C]([C][C][C]([C])[C]1[C][C]C([C])=[C]C1=O)=C([C])[C] 234.161979944 CNP0166006 C15H22O2 43.0179:[C2HO+H]+H+;79.055:[C6H9-2H]+;81.0702:[C6H9]+;91.0546:[C7H9-2H]+;92.0576:[C7H9-H]+;93.0707:[C7H9]+;95.0492:[C6H6O]+H+;95.0865:[C7H12-H]+;97.1022:[C7H12]+H+;107.0859:[C8H13-2H]+;111.0827:[C7H9O+H]+H+;119.0852:[C9H13-2H]+;121.1013:[C9H13]+;123.1178:[C9H15]+;125.0952:[C8H13O]+;133.1007:[C10H15-2H]+;135.08:[C9H12O-H]+;136.1213:[C10H15]+H+;137.0939:[C9H13O]+;147.1185:[C11H17-2H]+;160.1199:[C12H18-2H]+;161.0953:[C11H15O-2H]+;175.1121:[C12H17O-2H]+;175.1487:[C13H21-2H]+;177.1282:[C12H18O-H]+;193.1595:[C13H18O+2H]+H+;200.1528:[C15H22-2H]+;201.1633:[C15H22-H]+;217.1594:[C15H22O-H]+ UHFFFAOYSA CNPHVDOJCOUUFU 336.7919129749549 43.0179_37.3;79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;107.0859_233.1;111.0827_32.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;147.1185_44.0;160.1199_159.8;161.0953_32.6;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;200.1528_32.0;201.1633_30.0;217.1594_50.0 29 63 722 722_CNP0166006 0.7331200706145579 0.4589169281281149 InChI=1S/C15H22O2/c1-14(2)11-6-7-15(3)13(17-15)5-4-10(9-16)8-12(11)14/h8-9,11-13H,4-7H2,1-3H3 1060.0;1504.0;1244.0;796.0;1244.0;1144.0;1044.0;1044.0;796.0;696.0;1244.0;1244.0;1144.0;1044.0;796.0;1244.0;1044.0;1144.0;1144.0;1244.0;796.0;1044.0;696.0;1244.0;1639.0;1244.0;1244.0;1880.0;796.0;896.0;1663.0;1563.0;820.0 2 43.0179:[C][C]=O;59.0481:[C]([C])([C])[O];79.055:[C][C][C]1[C][C]1[C];81.0702:[C]1([C])[C]C1([C])[C];91.0546:[C]=[C][C]1[C]C1([C])[C];92.0576:[C]=[C][C]1[C]C1([C])[C];93.0707:[C]=[C][C]1[C]C1([C])[C];95.0492:[C][C]C(=[C][C])[C]=O;95.0865:[C][C][C]1[C]C1([C])[C];97.1022:[C][C][C]1[C]C1([C])[C];105.0445:[C](=[C][C]1[C][C]1[C])[C]=O;105.0697:[C]([C])=[C][C]1[C]C1([C])[C];106.0406:[C](=[C][C]1[C][C]1[C])[C]=O;107.0859:[C]([C])=[C][C]1[C]C1([C])[C];111.0827:[C]([C])[C]1C([C])([C][C])O1;119.0852:[C][C][C]=[C][C]1[C]C1([C])[C];121.1013:[C][C][C]=[C][C]1[C]C1([C])[C];123.1178:[C][C][C]=[C][C]1[C]C1([C])[C];125.0952:[C]([C][C]=[C])[C]1C([C])([C])O1;133.1007:[C][C][C]1[C]([C]=[C][C])C1([C])[C];135.08:C([C])(=[C][C]1[C]C1([C])[C])[C]=O;136.1213:[C][C][C]1[C]([C]=[C][C])C1([C])[C];137.0939:C([C])(=[C][C]1[C]C1([C])[C])[C]=O;147.1185:[C][C][C]=[C][C]1[C]([C][C])C1([C])[C];160.1199:[C][C]C(=[C][C]1[C]([C][C])C1([C])[C])[C];161.0953:[C]1[C][C]=[C][C][C][C][C]C2([C])[C]1O2;175.1121:[C]([C][C]=[C][C]1[C]C1([C])[C])[C]2[C]([C])O2;175.1487:[C]([C])[C][C]([C])[C][C][C]1[C]([C])C1([C])[C];177.1282:[C][C]C(=[C][C]1[C]([C][C])C1([C])[C])[C]=O;193.1595:[C]1[C][C]=[C][C]2[C]([C][C]C3([C])[C]1O3)[C]2[C];200.1528:[C]1[C]C(=[C][C]2[C]([C][C][C]([C])[C]1)C2([C])[C])[C];201.1633:[C]1[C]C(=[C][C]2[C]([C][C][C]([C])[C]1)C2([C])[C])[C];217.1594:[C]1[C]C(=[C][C]2[C]([C][C][C]([C])[C]1)C2([C])[C])[C]=O 234.161979944 CNP0169246 C15H22O2 43.0179:[C2HO+H]+H+;59.0481:[C3H5O+H]+H+;79.055:[C6H9-2H]+;81.0702:[C6H10-H]+;91.0546:[C7H9-2H]+;92.0576:[C7H9-H]+;93.0707:[C7H9]+;95.0492:[C6H7O]+;95.0865:[C7H12-H]+;97.1022:[C7H12]+H+;105.0445:[C7H7O-2H]+;105.0697:[C8H11-2H]+;106.0406:[C7H7O-H]+;107.0859:[C8H11]+;111.0827:[C7H12O-H]+;119.0852:[C9H13-2H]+;121.1013:[C9H13]+;123.1178:[C9H13+H]+H+;125.0952:[C8H11O+H]+H+;133.1007:[C10H15-2H]+;135.08:[C9H12O-H]+;136.1213:[C10H15]+H+;137.0939:[C9H12O]+H+;147.1185:[C11H17-2H]+;160.1199:[C12H18-2H]+;161.0953:[C11H15O-2H]+;175.1121:[C12H17O-2H]+;175.1487:[C13H21-2H]+;177.1282:[C12H18O-H]+;193.1595:[C13H18O+2H]+H+;200.1528:[C15H22-2H]+;201.1633:[C15H22-H]+;217.1594:[C15H22O-H]+ UHFFFAOYSA ZWFIFCRKFITASO 336.4113530924242 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0445_28.6;105.0697_93.2;106.0406_27.3;107.0859_233.1;111.0827_32.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;147.1185_44.0;160.1199_159.8;161.0953_32.6;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;200.1528_32.0;201.1633_30.0;217.1594_50.0 33 63 722 722_CNP0169246 0.7342410430826448 0.4585048655337239 InChI=1S/C15H22O2/c1-10-5-4-7-15(2,3)13(10)9-12-11(6-8-16)14(12)17/h8,11-13H,1,4-7,9H2,2-3H3 348.0;1244.0;1044.0;1244.0;1044.0;1044.0;1044.0;1244.0;1144.0;796.0;1639.0;796.0;348.0;1144.0;1244.0;1044.0;448.0;1044.0;1639.0;1244.0;1291.0;1191.0;796.0;1091.0;696.0;448.0;1686.0;1586.0;843.0 2 43.0179:[C]([C])=O;79.055:[C]([C][C])C(=[C])[C];81.0702:[C]([C][C])C(=[C])[C];93.0707:[C]([C][C])C(=[C])[C][C];95.0492:[C]1([C])[C]([C][C])C1=O;95.0865:[C]([C][C])C(=[C])[C][C];97.1022:[C]([C])C([C])([C])[C][C];105.0445:[C](=[C])[C][C][C]1[C]C1=O;106.0406:[C](=[C])[C][C][C]1[C]C1=O;107.0859:[C]1[C][C][C]([C])[C]C1=[C];111.0827:[C][C][C]1[C]([C][C])C1=O;121.1013:[C]1[C][C][C]([C])[C]([C])C1=[C];123.1178:[C]1[C][C]C([C])([C])[C]C1=[C];125.0952:[C]1([C][C][C]([C])[C])[C]C1=O;133.1007:[C]1[C][C][C]([C])[C]([C][C])C1=[C];135.08:C(=[C])([C])[C][C][C]1[C]([C])C1=O;136.1213:[C]1[C][C]C([C])([C])[C]([C])C1=[C];137.0939:[C]1([C])[C]([C][C][C]([C])[C])C1=O;160.1199:[C]1[C][C]C([C])([C])[C]([C][C][C])C1=[C];161.0953:[C](=[C])[C]([C][C]1[C]([C])C1=O)[C]([C])[C];173.1335:[C]1[C][C]C([C])([C])[C]([C][C]2[C][C]2)C1=[C];174.1391:[C]1[C][C]C([C])([C])[C]([C][C]2[C][C]2)C1=[C];175.1121:[C]1[C][C][C]([C])[C]([C][C]2[C]C2=O)C1=[C];175.1487:[C]1[C][C]C([C])([C])[C]([C][C]2[C][C]2)C1=[C];177.1282:[C]1[C][C][C]([C])[C]([C][C]2[C]C2=O)C1=[C];193.1595:[C]1[C][C]C([C])([C])[C]([C][C]2[C]C2=O)C1=[C];200.1528:[C]1[C][C]C([C])([C])[C]([C][C]2[C]([C][C])[C]2)C1=[C];201.1633:[C]1[C][C]C([C])([C])[C]([C][C]2[C]([C][C])[C]2)C1=[C];217.1594:[C]1[C][C]C([C])([C])[C]([C][C]2[C]([C][C])C2=O)C1=[C] 234.161979944 CNP0289185 C15H22O2 43.0179:[C2H3O]+;79.055:[C6H9-2H]+;81.0702:[C6H9]+;93.0707:[C7H11-2H]+;95.0492:[C6H7O]+;95.0865:[C7H11]+;97.1022:[C7H13]+;105.0445:[C7H7O-2H]+;106.0406:[C7H7O-H]+;107.0859:[C8H12-H]+;111.0827:[C7H8O+2H]+H+;121.1013:[C9H14-H]+;123.1178:[C9H15]+;125.0952:[C8H11O+H]+H+;133.1007:[C10H15-2H]+;135.08:[C9H11O]+;136.1213:[C10H17-H]+;137.0939:[C9H13O]+;160.1199:[C12H18-2H]+;161.0953:[C11H15O-2H]+;173.1335:[C13H19-2H]+;174.1391:[C13H19-H]+;175.1121:[C12H16O-H]+;175.1487:[C13H19]+;177.1282:[C12H16O]+H+;193.1595:[C13H19O+H]+H+;200.1528:[C15H22-2H]+;201.1633:[C15H22-H]+;217.1594:[C15H22O-H]+ UHFFFAOYSA LAZAQULRWSSBPS 336.10928854339284 43.0179_37.3;79.055_58.6;81.0702_35.3;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0445_28.6;106.0406_27.3;107.0859_233.1;111.0827_32.6;121.1013_46.0;123.1178_86.6;125.0952_73.3;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;160.1199_159.8;161.0953_32.6;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;200.1528_32.0;201.1633_30.0;217.1594_50.0 29 63 722 722_CNP0289185 0.7323209294294967 0.4583632372419549 InChI=1S/C15H22O2/c1-14(2)7-4-8-15(3)12(14)6-5-11-13(15)10(16)9-17-11/h5,12-13H,4,6-9H2,1-3H3 708.0;1492.0;1504.0;1416.0;1404.0;1044.0;1244.0;1392.0;1244.0;796.0;1392.0;1416.0;1308.0;1492.0;1868.0;1256.0;1156.0;1516.0;1256.0;808.0;1056.0;708.0;1663.0;1563.0;820.0 2 43.0179:[C]([C])=O;81.0702:[C][C][C][C]([C])[C];93.0707:[C]([C]=[C])[C][C]([C])[C];95.0492:[C][C]=[C][C]C([C])=O;95.0865:[C]([C]=[C])[C][C]([C])[C];97.1022:[C]([C])C([C])([C])[C][C];107.0859:[C]1[C][C][C]([C])[C][C]1[C];111.0827:[C][C][C][C]([C])[C][C]=O;121.1013:[C]1[C][C][C]([C])[C]([C])[C]1[C];123.1178:[C]1[C][C][C]([C])[C]C1([C])[C];125.0952:[C]([C]=[C]O[C])[C][C]([C])[C];135.08:[C]1[C]=[C][C](C([C])=O)[C]([C])[C]1;136.1213:[C]([C])[C]1[C]([C])[C][C][C][C]1[C];137.0939:[C]([C]=[C]O[C])[C]C([C])([C])[C];147.1185:[C]1[C][C]C([C])([C]C1([C])[C])[C][C];159.1169:[C]1[C]=[C][C]C2([C])[C][C][C][C]([C])[C]12;160.1199:[C]1[C]=[C][C]C2([C])[C][C][C][C]([C])[C]12;161.0953:[C]1[C]=[C][C](C([C])=O)C([C])([C][C])[C]1;175.1121:[C]1[C]=C([C]C2([C])[C][C][C][C]([C])[C]12)[O];175.1487:[C]1[C]=[C][C]C2([C])[C][C][C]C([C])([C])[C]12;177.1282:[C]1[C]=C([C]C2([C])[C][C][C][C]([C])[C]12)[O];193.1595:[C]1[C]=C([C]C2([C])[C][C][C]C([C])([C])[C]12)[O];200.1528:[C]1[C]=[C][C]([C][C])C2([C])[C][C][C]C([C])([C])[C]12;201.1633:[C]1[C]=[C][C]([C][C])C2([C])[C][C][C]C([C])([C])[C]12;217.1594:[C]1[C]=[C][C](C([C])=O)C2([C])[C][C][C]C([C])([C])[C]12 234.161979944 CNP0310178 C15H22O2 43.0179:[C2H2O]+H+;81.0702:[C6H10-H]+;93.0707:[C7H10-H]+;95.0492:[C6H6O]+H+;95.0865:[C7H10]+H+;97.1022:[C7H13]+;107.0859:[C8H13-2H]+;111.0827:[C7H10O]+H+;121.1013:[C9H15-2H]+;123.1178:[C9H16-H]+;125.0952:[C8H12O]+H+;135.08:[C9H10O]+H+;136.1213:[C10H16]+;137.0939:[C9H14O-H]+;147.1185:[C11H17-2H]+;159.1169:[C12H17-2H]+;160.1199:[C12H17-H]+;161.0953:[C11H14O-H]+;175.1121:[C12H17O-2H]+;175.1487:[C13H20-H]+;177.1282:[C12H17O]+;193.1595:[C13H20O]+H+;200.1528:[C15H22-2H]+;201.1633:[C15H22-H]+;217.1594:[C15H22O-H]+ UHFFFAOYSA JJURWYXZUIFCGL 336.0054672146297 43.0179_37.3;81.0702_35.3;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;107.0859_233.1;111.0827_32.6;121.1013_46.0;123.1178_86.6;125.0952_73.3;135.08_34.6;136.1213_32.0;137.0939_28.6;147.1185_44.0;159.1169_999.0;160.1199_159.8;161.0953_32.6;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;200.1528_32.0;201.1633_30.0;217.1594_50.0 25 63 722 722_CNP0310178 0.7336830620581958 0.4583027288378984 InChI=1S/C15H22O2/c1-9(2)12-6-5-10(3)14-13(16)7-11(4)15(14,17)8-12/h7,10,12,14,17H,1,5-6,8H2,2-4H3 1060.0;1592.0;1244.0;796.0;1244.0;1256.0;796.0;696.0;1156.0;1056.0;1244.0;1308.0;796.0;1044.0;1056.0;1756.0;1256.0;1156.0;1056.0;1520.0;1420.0;708.0;1320.0;808.0;960.0;1203.0;1103.0;1103.0;360.0 2 43.0179:[C]([C])=O;59.0481:[C]([C])([C])[O];79.055:[C]([C])[C]([C])[C]=[C];81.0702:C(=[C])([C])[C]([C])[C];93.0707:[C]([C][C][C])[C][C]=[C];95.0492:C1([C])=[C]C([C][C]1)=O;95.0865:[C]([C])[C]([C])C(=[C])[C];97.1022:[C]([C])[C]([C])C(=[C])[C];105.0445:C1([C])=[C]C([C][C]1[C])=O;106.0406:C1([C])=[C]C([C][C]1[C])=O;107.0859:[C]([C][C][C])[C]([C])[C]=[C];111.0827:[C][C][C]([C])[C]C([C])=O;123.1178:[C]([C][C][C])[C]([C])C(=[C])[C];125.0952:[C]1[C][C]([C])[C][C]([C][C]1)[O];135.08:[C]([C])([C])[C]1C([C]=C([C])[C]1)=O;136.1213:[C]([C][C]([C])[C])[C]([C])C(=[C])[C];137.0939:[C]([C])([C])[C]1C([C]=C([C])[C]1)=O;147.1185:[C]1[C][C]([C])[C][C][C][C]1C(=[C])[C];161.0953:C(=[C])([C])[C][C][C]1C([C])=[C]C([C]1)=O;173.1335:[C]1[C][C]([C])[C][C]([C][C]1C(=[C])[C])[C][C];174.1391:[C]1[C][C]([C])[C][C]([C][C]1C(=[C])[C])[C][C];175.1121:[C]1[C][C]([C])[C]2C([C]=C([C])[C]2[C][C]1)=O;175.1487:[C]1[C][C]([C])[C][C]([C][C]1C(=[C])[C])[C][C];177.1282:[C]1[C][C]([C])[C]2C([C]=C([C])[C]2[C][C]1)=O;193.1595:[C]1[C][C]([C])[C]C([C][C]1C(=[C])[C])([C][C])[O];199.1477:[C]1[C][C]([C])[C]2[C][C]=C([C])[C]2[C][C]1C(=[C])[C];200.1528:[C]1[C][C]([C])[C]2[C][C]=C([C])[C]2[C][C]1C(=[C])[C];201.1633:[C]1[C][C]([C])[C]2[C][C]=C([C])[C]2[C][C]1C(=[C])[C];217.1594:[C]1[C][C]([C])[C]2C([C]=C([C])[C]2[C][C]1C(=[C])[C])=O 234.161979944 CNP0137182 C15H22O2 43.0179:[C2HO+H]+H+;59.0481:[C3H4O+2H]+H+;79.055:[C6H9-2H]+;81.0702:[C6H10-H]+;93.0707:[C7H11-2H]+;95.0492:[C6H4O+2H]+H+;95.0865:[C7H12-H]+;97.1022:[C7H12]+H+;105.0445:[C7H6O-H]+;106.0406:[C7H6O]+;107.0859:[C8H13-2H]+;111.0827:[C7H10O]+H+;123.1178:[C9H16-H]+;125.0952:[C8H13O]+;135.08:[C9H10O]+H+;136.1213:[C10H17-H]+;137.0939:[C9H10O+2H]+H+;147.1185:[C11H16-H]+;161.0953:[C11H12O]+H+;173.1335:[C13H19-2H]+;174.1391:[C13H19-H]+;175.1121:[C12H15O]+;175.1487:[C13H19]+;177.1282:[C12H15O+H]+H+;193.1595:[C13H21O]+;199.1477:[C15H20-H]+;200.1528:[C15H20]+;201.1633:[C15H20]+H+;217.1594:[C15H20O]+H+ UHFFFAOYSA XBNHGYFVAHUWBF 335.9611112259214 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0445_28.6;106.0406_27.3;107.0859_233.1;111.0827_32.6;123.1178_86.6;125.0952_73.3;135.08_34.6;136.1213_32.0;137.0939_28.6;147.1185_44.0;161.0953_32.6;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 29 63 722 722_CNP0137182 0.7334592230483812 0.4570445928436575 InChI=1S/C15H22O2/c1-8-4-7-12-10(3)15(16)17-14-9(2)5-6-11(8)13(12)14/h8,10-14H,2,4-7H2,1,3H3 1156.0;1651.0;1492.0;1392.0;1504.0;1404.0;1504.0;1392.0;1044.0;1504.0;1404.0;1404.0;1504.0;1404.0;1392.0;1404.0;1504.0;1504.0;1392.0;1404.0;1256.0;1056.0;1604.0;1256.0;1256.0;1156.0;1516.0;1056.0;808.0;1156.0;1663.0;1563.0;820.0 2 43.0179:[C]([C])=O;59.0481:[C]([C])[C][O];79.055:[C]([C][C]=[C])[C][C];81.0702:[C]([C][C]=[C])[C][C];92.0576:C(=[C])([C])[C][C][C][C];93.0707:C(=[C])([C])[C][C][C][C];95.0492:[C]([C])([C]([C])[C])[C]=O;95.0865:[C]1[C][C]([C])[C][C][C]1;97.1022:[C]([C])[C][C]([C])[C][C];105.0697:[C]1[C]C(=[C])[C][C]([C]1)[C];107.0859:[C]1[C]C(=[C])[C][C]([C]1)[C];111.0827:[C]([C])[C]([C]([C])[C]=O)[C];119.0852:[C]1[C]C(=[C])[C][C]([C]1)[C][C];121.1013:[C]([C])[C]([C])[C][C]C(=[C])[C];123.1178:[C]1[C][C]([C])[C][C][C]1[C][C];125.0952:[C]([C][C][C])[C][C]([C])[C]=O;133.1007:[C]1[C]C(=[C])[C][C]([C]1)[C][C][C];135.08:[C]1[C]C(=[C])[C]([C]([C]1)[C][C])[O];136.1213:[C]([C][C]=[C])[C]([C]([C])[C][C])[C];137.0939:[C]([C])[C]([C])[C][C](C(=[C])[C])[O];145.1008:[C]1[C]C(=[C])[C][C]2[C]1[C][C][C][C]2;147.1185:[C]1[C]C(=[C])[C][C]2[C]1[C][C][C][C]2;160.1199:[C]1[C]C(=[C])[C][C]([C]1)[C]([C][C])[C][C];161.0953:[C]1[C]C(=[C])[C]([C]2[C]1[C][C][C][C]2)[O];173.1335:[C]1[C]C(=[C])[C][C]2[C]1[C][C][C][C]2[C][C];174.1391:[C]1[C]C(=[C])[C][C]2[C]1[C][C][C][C]2[C][C];175.1121:[C]1[C]C(=[C])[C][C]([C]1)[C]([C])[C]([C])[C]=O;175.1487:[C]1[C]C(=[C])[C][C]2[C]1[C][C][C][C]2[C][C];177.1282:[C]1[C]C(=[C])[C]([C]2[C]1[C]([C])[C][C][C]2)[O];193.1595:[C]1[C]C(=[C])[C]([C]2[C]1[C][C][C][C]2[C][C])[O];200.1528:[C]1[C]C(=[C])[C][C]2[C]1[C]([C])[C][C][C]2[C]([C])[C];201.1633:[C]1[C]C(=[C])[C][C]2[C]1[C]([C])[C][C][C]2[C]([C])[C];217.1594:[C]1[C]C(=[C])[C][C]2[C]1[C]([C])[C][C][C]2[C]([C])[C]=O 234.161979944 CNP0180423 C15H22O2 43.0179:[C2HO+H]+H+;59.0481:[C3H4O+2H]+H+;79.055:[C6H8-H]+;81.0702:[C6H8]+H+;92.0576:[C7H9-H]+;93.0707:[C7H9]+;95.0492:[C6H8O-H]+;95.0865:[C7H11]+;97.1022:[C7H13]+;105.0697:[C8H10-H]+;107.0859:[C8H10]+H+;111.0827:[C7H10O]+H+;119.0852:[C9H12-H]+;121.1013:[C9H13]+;123.1178:[C9H15]+;125.0952:[C8H13O]+;133.1007:[C10H14-H]+;135.08:[C9H12O-H]+;136.1213:[C10H16]+;137.0939:[C9H13O]+;145.1008:[C11H15-2H]+;147.1185:[C11H15]+;160.1199:[C12H18-2H]+;161.0953:[C11H15O-2H]+;173.1335:[C13H19-2H]+;174.1391:[C13H19-H]+;175.1121:[C12H16O-H]+;175.1487:[C13H19]+;177.1282:[C12H18O-H]+;193.1595:[C13H19O+H]+H+;200.1528:[C15H22-2H]+;201.1633:[C15H22-H]+;217.1594:[C15H22O-H]+ UHFFFAOYSA QCZOKYUBABLGDD 335.0388283327553 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0697_93.2;107.0859_233.1;111.0827_32.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;145.1008_36.6;147.1185_44.0;160.1199_159.8;161.0953_32.6;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;200.1528_32.0;201.1633_30.0;217.1594_50.0 33 63 722 722_CNP0180423 0.7330800632534499 0.4564477254771403 InChI=1S/C15H22O2/c1-10-11-6-9-14(2)7-4-5-8-15(14,3)12(11)17-13(10)16/h5,8,10-12H,4,6-7,9H2,1-3H3 1156.0;1651.0;1492.0;1392.0;1244.0;1144.0;1044.0;1504.0;1144.0;1308.0;1244.0;796.0;1404.0;1244.0;796.0;696.0;1404.0;1868.0;696.0;1404.0;1256.0;1056.0;1256.0;1256.0;1156.0;1880.0;1056.0;808.0;1156.0;1663.0;1563.0;820.0 2 43.0179:[C]([C])=O;59.0481:[C]([C])[C][O];79.055:[C](=[C])[C]([C])[C][C];81.0702:[C](=[C])[C]([C])[C][C];91.0546:[C]=1[C][C][C][C]([C])[C]1;92.0576:[C]=1[C][C][C][C]([C])[C]1;93.0707:[C]=1[C][C][C][C]([C])[C]1;95.0492:[C]([C])=[C][C]([C])[C][O];95.0865:[C]=1[C][C][C][C]([C])[C]1;97.1022:[C][C][C][C]([C])[C][C];105.0697:[C]=1[C][C][C]([C])[C]([C])[C]1;107.0859:[C]=1[C][C][C]([C])[C]([C])[C]1;111.0827:[C]([C][C])=[C][C]([C])[C][O];119.0852:[C]=1[C][C][C]([C][C])[C]([C])[C]1;121.1013:[C]=1[C][C]C([C])([C])[C]([C])[C]1;123.1178:[C]=1[C][C]C([C])([C])[C]([C])[C]1;125.0952:[C]([C][C][C]([C])[C]=O)[C][C];133.1007:[C]1[C][C][C]C([C])([C])C1([C])[C];136.1213:[C]=1[C][C]C([C])([C][C])[C]([C])[C]1;137.0939:[C]([C])[C]([C])C([C])([C]=[C])[C][O];145.1008:[C]=1[C][C][C]2[C][C][C][C]C2([C])[C]1;147.1185:[C]=1[C][C][C]2[C][C][C][C]C2([C])[C]1;161.0953:[C]=1[C][C][C]2[C][C][C][C](C2([C])[C]1)[O];173.1335:[C]=1[C][C]C2([C])[C][C][C]([C])[C]C2([C])[C]1;174.1391:[C]=1[C][C]C2([C])[C][C][C]([C])[C]C2([C])[C]1;175.1121:[C]1[C][C]([C]([C])[C]=O)[C]C([C])([C])[C]1[C];175.1487:[C]=1[C][C]C2([C])[C][C][C]([C])[C]C2([C])[C]1;177.1282:[C]=1[C][C]C2([C])[C][C][C][C](C2([C])[C]1)[O];193.1595:[C]=1[C][C]C2([C])[C][C][C]([C])[C](C2([C])[C]1)[O];200.1528:[C]=1[C][C]C2([C])[C][C][C]([C]([C])[C])[C]C2([C])[C]1;201.1633:[C]=1[C][C]C2([C])[C][C][C]([C]([C])[C])[C]C2([C])[C]1;217.1594:[C]=1[C][C]C2([C])[C][C][C]([C]([C])[C]=O)[C]C2([C])[C]1 234.161979944 CNP0194976 C15H22O2 43.0179:[C2HO+H]+H+;59.0481:[C3H4O+2H]+H+;79.055:[C6H8-H]+;81.0702:[C6H8]+H+;91.0546:[C7H9-2H]+;92.0576:[C7H9-H]+;93.0707:[C7H9]+;95.0492:[C6H8O-H]+;95.0865:[C7H9+H]+H+;97.1022:[C7H12]+H+;105.0697:[C8H11-2H]+;107.0859:[C8H12-H]+;111.0827:[C7H10O]+H+;119.0852:[C9H13-2H]+;121.1013:[C9H14-H]+;123.1178:[C9H14]+H+;125.0952:[C8H12O]+H+;133.1007:[C10H15-2H]+;136.1213:[C10H16]+;137.0939:[C9H13O]+;145.1008:[C11H15-2H]+;147.1185:[C11H15]+;161.0953:[C11H15O-2H]+;173.1335:[C13H19-2H]+;174.1391:[C13H19-H]+;175.1121:[C12H17O-2H]+;175.1487:[C13H19]+;177.1282:[C12H18O-H]+;193.1595:[C13H19O+H]+H+;200.1528:[C15H22-2H]+;201.1633:[C15H22-H]+;217.1594:[C15H22O-H]+ UHFFFAOYSA XYRPFQSMNZIRED 334.6012917197439 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0697_93.2;107.0859_233.1;111.0827_32.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;133.1007_126.5;136.1213_32.0;137.0939_28.6;145.1008_36.6;147.1185_44.0;161.0953_32.6;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;200.1528_32.0;201.1633_30.0;217.1594_50.0 32 63 722 722_CNP0194976 0.7319723603972846 0.4564306061879508 InChI=1S/C15H22O2/c1-9-5-4-7-15(3)8-6-11-10(2)14(16)17-13(11)12(9)15/h5,10-13H,4,6-8H2,1-3H3 1156.0;1651.0;1504.0;1392.0;1244.0;1144.0;1044.0;1504.0;1144.0;1308.0;1244.0;796.0;1404.0;1244.0;796.0;696.0;1404.0;1868.0;696.0;1404.0;1256.0;1056.0;1256.0;1256.0;1156.0;1880.0;1056.0;808.0;1156.0;1663.0;1563.0;820.0 2 43.0179:[C]([C])=O;59.0481:[C]([C])[C][O];79.055:[C]([C])=C([C])[C][C];81.0702:[C]([C][C])=C([C])[C];91.0546:[C]=1[C][C][C]([C])[C][C]1;92.0576:[C]=1[C][C][C]([C])[C][C]1;93.0707:[C]=1[C][C][C]([C])[C][C]1;95.0492:[C]([C])=C([C])[C][C][O];95.0865:[C]=1[C][C][C]([C])[C][C]1;97.1022:[C][C][C][C]([C])[C][C];105.0697:[C]=1[C][C]C([C])([C])[C][C]1;107.0859:[C]=1[C][C][C]([C])[C]C1[C];111.0827:[C]([C][C])=C([C])[C][C][O];119.0852:[C]=1[C][C]C([C])([C][C])[C][C]1;121.1013:[C]=1[C][C]C([C])([C])[C]C1[C];123.1178:[C]=1[C][C]C([C])([C])[C]C1[C];125.0952:[C]([C][C][C]([C])[C]=O)[C][C];133.1007:[C]1[C][C][C][C]([C][C])C1([C])[C];136.1213:[C]=1[C][C]C([C])([C][C])[C]C1[C];137.0939:[C]([C])[C]([C])[C](C([C])=[C])[C][O];145.1008:[C]=1[C][C]C2([C])[C][C][C][C][C]2[C]1;147.1185:[C]=1[C][C]C2([C])[C][C][C][C][C]2[C]1;161.0953:[C]=1[C][C]C2([C])[C][C][C][C]([C]2[C]1)[O];173.1335:[C]=1[C][C]C2([C])[C][C][C]([C][C])[C][C]2[C]1;174.1391:[C]=1[C][C]C2([C])[C][C][C]([C][C])[C][C]2[C]1;175.1121:[C]1[C][C]([C]([C])[C]=O)[C][C]([C][C])[C]1[C];175.1487:[C]=1[C][C]C2([C])[C][C][C]([C][C])[C][C]2[C]1;177.1282:[C]=1[C][C]C2([C])[C][C][C][C]([C]2C1[C])[O];193.1595:[C]=1[C][C]C2([C])[C][C][C]([C][C])[C]([C]2[C]1)[O];200.1528:[C]=1[C][C]C2([C])[C][C][C]([C]([C])[C])[C][C]2C1[C];201.1633:[C]=1[C][C]C2([C])[C][C][C]([C]([C])[C])[C][C]2C1[C];217.1594:[C]=1[C][C]C2([C])[C][C][C]([C]([C])[C]=O)[C][C]2C1[C] 234.161979944 CNP0258389 C15H22O2 43.0179:[C2HO+H]+H+;59.0481:[C3H4O+2H]+H+;79.055:[C6H8-H]+;81.0702:[C6H9]+;91.0546:[C7H9-2H]+;92.0576:[C7H9-H]+;93.0707:[C7H9]+;95.0492:[C6H8O-H]+;95.0865:[C7H9+H]+H+;97.1022:[C7H12]+H+;105.0697:[C8H11-2H]+;107.0859:[C8H12-H]+;111.0827:[C7H10O]+H+;119.0852:[C9H13-2H]+;121.1013:[C9H14-H]+;123.1178:[C9H14]+H+;125.0952:[C8H12O]+H+;133.1007:[C10H15-2H]+;136.1213:[C10H16]+;137.0939:[C9H13O]+;145.1008:[C11H15-2H]+;147.1185:[C11H15]+;161.0953:[C11H15O-2H]+;173.1335:[C13H19-2H]+;174.1391:[C13H19-H]+;175.1121:[C12H17O-2H]+;175.1487:[C13H19]+;177.1282:[C12H18O-H]+;193.1595:[C13H19O+H]+H+;200.1528:[C15H22-2H]+;201.1633:[C15H22-H]+;217.1594:[C15H22O-H]+ UHFFFAOYSA IXDWMLXBELBEAC 334.5887423390451 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0697_93.2;107.0859_233.1;111.0827_32.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;133.1007_126.5;136.1213_32.0;137.0939_28.6;145.1008_36.6;147.1185_44.0;161.0953_32.6;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;200.1528_32.0;201.1633_30.0;217.1594_50.0 32 63 722 722_CNP0258389 0.7319525177332042 0.4563538149251217 InChI=1S/C15H22O2/c1-8-4-7-12-10(3)15(16)17-14-9(2)5-6-11(8)13(12)14/h5,8,10-14H,4,6-7H2,1-3H3 1156.0;1651.0;1492.0;1392.0;1504.0;1404.0;1504.0;1392.0;1308.0;1504.0;1404.0;1404.0;1504.0;1404.0;1392.0;1404.0;1504.0;1504.0;1392.0;1404.0;1256.0;1056.0;1604.0;1256.0;1256.0;1156.0;1516.0;1056.0;808.0;1156.0;1663.0;1563.0;820.0 2 43.0179:[C]([C])=O;59.0481:[C]([C])[C][O];79.055:[C]([C]=[C][C])[C][C];81.0702:[C]([C]=[C][C])[C][C];92.0576:C([C])(=[C])[C][C][C][C];93.0707:C([C])(=[C])[C][C][C][C];95.0492:[C]([C])([C]([C])[C])[C]=O;95.0865:[C]1[C][C]([C])[C][C][C]1;97.1022:[C]([C])[C][C]([C])[C][C];105.0697:[C]1[C]=C([C])[C][C]([C]1)[C];107.0859:[C]1[C]=C([C])[C][C]([C]1)[C];111.0827:[C]([C])[C]([C]([C])[C]=O)[C];119.0852:[C]1[C]=C([C])[C][C]([C]1)[C][C];121.1013:[C]([C])[C]([C])[C][C]C([C])=[C];123.1178:[C]1[C][C]([C])[C][C][C]1[C][C];125.0952:[C]([C][C][C])[C][C]([C])[C]=O;133.1007:[C]1[C]=C([C])[C][C]([C]1)[C][C][C];135.08:[C]1[C]=C([C])[C]([C]([C]1)[C][C])[O];136.1213:[C]([C]=[C][C])[C]([C]([C])[C][C])[C];137.0939:[C]([C])[C]([C])[C][C](C([C])=[C])[O];145.1008:[C]1[C]=C([C])[C][C]2[C]1[C][C][C][C]2;147.1185:[C]1[C]=C([C])[C][C]2[C]1[C][C][C][C]2;160.1199:[C]1[C]=C([C])[C][C]([C]1)[C]([C][C])[C][C];161.0953:[C]1[C]=C([C])[C]([C]2[C]1[C][C][C][C]2)[O];173.1335:[C]1[C]=C([C])[C][C]2[C]1[C][C][C][C]2[C][C];174.1391:[C]1[C]=C([C])[C][C]2[C]1[C][C][C][C]2[C][C];175.1121:[C]1[C]=C([C])[C][C]([C]1)[C]([C])[C]([C])[C]=O;175.1487:[C]1[C]=C([C])[C][C]2[C]1[C][C][C][C]2[C][C];177.1282:[C]1[C]=C([C])[C]([C]2[C]1[C]([C])[C][C][C]2)[O];193.1595:[C]1[C]=C([C])[C]([C]2[C]1[C][C][C][C]2[C][C])[O];200.1528:[C]1[C]=C([C])[C][C]2[C]1[C]([C])[C][C][C]2[C]([C])[C];201.1633:[C]1[C]=C([C])[C][C]2[C]1[C]([C])[C][C][C]2[C]([C])[C];217.1594:[C]1[C]=C([C])[C][C]2[C]1[C]([C])[C][C][C]2[C]([C])[C]=O 234.161979944 CNP0106003 C15H22O2 43.0179:[C2HO+H]+H+;59.0481:[C3H4O+2H]+H+;79.055:[C6H8-H]+;81.0702:[C6H8]+H+;92.0576:[C7H9-H]+;93.0707:[C7H9]+;95.0492:[C6H8O-H]+;95.0865:[C7H11]+;97.1022:[C7H12]+H+;105.0697:[C8H10-H]+;107.0859:[C8H10]+H+;111.0827:[C7H10O]+H+;119.0852:[C9H12-H]+;121.1013:[C9H13]+;123.1178:[C9H15]+;125.0952:[C8H13O]+;133.1007:[C10H14-H]+;135.08:[C9H12O-H]+;136.1213:[C10H16]+;137.0939:[C9H13O]+;145.1008:[C11H15-2H]+;147.1185:[C11H15]+;160.1199:[C12H18-2H]+;161.0953:[C11H15O-2H]+;173.1335:[C13H19-2H]+;174.1391:[C13H19-H]+;175.1121:[C12H16O-H]+;175.1487:[C13H19]+;177.1282:[C12H18O-H]+;193.1595:[C13H19O+H]+H+;200.1528:[C15H22-2H]+;201.1633:[C15H22-H]+;217.1594:[C15H22O-H]+ UHFFFAOYSA VCBQFQQHNFVJQI 334.53245011914515 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0697_93.2;107.0859_233.1;111.0827_32.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;145.1008_36.6;147.1185_44.0;160.1199_159.8;161.0953_32.6;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;200.1528_32.0;201.1633_30.0;217.1594_50.0 33 63 722 722_CNP0106003 0.7324424719227608 0.4560587378103708 InChI=1S/C15H22O2/c1-9-4-6-12-10(2)5-7-13-11(3)14(16)17-15(12,13)8-9/h8,10-13H,4-7H2,1-3H3 1156.0;1651.0;1504.0;1392.0;1504.0;1404.0;1504.0;1408.0;1308.0;1504.0;1404.0;1504.0;1504.0;1404.0;1392.0;1404.0;1504.0;1504.0;1404.0;1404.0;1256.0;1056.0;1604.0;1256.0;1256.0;1156.0;1516.0;1056.0;808.0;1156.0;1663.0;1563.0;820.0 2 43.0179:[C]([C])=O;59.0481:[C]([C])[C][O];79.055:[C][C]C([C])=[C][C];81.0702:[C]([C]C([C])=[C])[C];92.0576:C([C])([C])=[C][C][C][C];93.0707:C([C])([C])=[C][C][C][C];95.0492:[C][C]C([C])=[C][C][O];95.0865:[C]([C][C][C])[C][C][C];97.1022:[C]([C][C][C])[C][C][C];105.0697:[C]1[C]C([C])=[C][C]([C]1)[C];107.0859:[C]1[C]C([C])=[C][C]([C]1)[C];111.0827:C([C])([C])=[C][C]([C][C])[O];119.0852:[C]1[C]C([C])=[C][C]([C]1)[C][C];121.1013:C([C])([C])=[C][C][C]([C])[C][C];123.1178:[C]([C]C([C])=[C])[C][C]([C])[C];125.0952:[C]([C][C][C])[C][C]([C])[C]=O;133.1007:[C]1[C][C]([C])[C][C]([C]=[C][C])[C]1;135.08:[C]1[C]C([C])=[C]C([C]1)([C][C])[O];136.1213:C([C])([C])=[C][C][C]([C])[C]([C])[C];137.0939:C([C])([C])=[C][C]([C]([C])[C][C])[O];145.1008:[C]1[C][C]=[C][C]2[C]1[C]([C])[C][C][C]2;147.1185:[C]1[C][C]=[C][C]2[C]1[C]([C])[C][C][C]2;160.1199:[C]1[C][C]([C])[C][C]([C]=[C][C])[C]1[C][C];161.0953:[C]1[C][C]=[C]C2([C]1[C]([C])[C][C][C]2)[O];173.1335:[C]1[C][C]=[C][C]2[C]1[C]([C])[C][C][C]2[C][C];174.1391:[C]1[C][C]=[C][C]2[C]1[C]([C])[C][C][C]2[C][C];175.1121:[C]1[C]C([C])=[C][C]([C]1)[C]([C])[C]([C])[C]=O;175.1487:[C]1[C][C]=[C][C]2[C]1[C]([C])[C][C][C]2[C][C];177.1282:[C]1[C]C([C])=[C]C2([C]1[C]([C])[C][C][C]2)[O];193.1595:[C]1[C][C]=[C]C2([C]1[C]([C])[C][C][C]2[C][C])[O];200.1528:[C]1[C]C([C])=[C][C]2[C]1[C]([C])[C][C][C]2[C]([C])[C];201.1633:[C]1[C]C([C])=[C][C]2[C]1[C]([C])[C][C][C]2[C]([C])[C];217.1594:[C]1[C]C([C])=[C][C]2[C]1[C]([C])[C][C][C]2[C]([C])[C]=O 234.161979944 CNP0406230 C15H22O2 43.0179:[C2HO+H]+H+;59.0481:[C3H4O+2H]+H+;79.055:[C6H8-H]+;81.0702:[C6H9]+;92.0576:[C7H9-H]+;93.0707:[C7H9]+;95.0492:[C6H8O-H]+;95.0865:[C7H12-H]+;97.1022:[C7H12]+H+;105.0697:[C8H10-H]+;107.0859:[C8H10]+H+;111.0827:[C7H9O+H]+H+;119.0852:[C9H12-H]+;121.1013:[C9H13]+;123.1178:[C9H15]+;125.0952:[C8H13O]+;133.1007:[C10H14-H]+;135.08:[C9H12O-H]+;136.1213:[C10H15]+H+;137.0939:[C9H13O]+;145.1008:[C11H15-2H]+;147.1185:[C11H15]+;160.1199:[C12H18-2H]+;161.0953:[C11H15O-2H]+;173.1335:[C13H19-2H]+;174.1391:[C13H19-H]+;175.1121:[C12H16O-H]+;175.1487:[C13H19]+;177.1282:[C12H18O-H]+;193.1595:[C13H19O+H]+H+;200.1528:[C15H22-2H]+;201.1633:[C15H22-H]+;217.1594:[C15H22O-H]+ UHFFFAOYSA SXDUGGRDNCRRHY 334.31614236199863 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0697_93.2;107.0859_233.1;111.0827_32.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;145.1008_36.6;147.1185_44.0;160.1199_159.8;161.0953_32.6;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;200.1528_32.0;201.1633_30.0;217.1594_50.0 33 63 722 722_CNP0406230 0.7319840902198255 0.4534503252053336 InChI=1S/C15H22O2/c1-10(2)6-5-7-11(3)12-8-13(16)15(4)14(9-12)17-15/h6,12,14H,3,5,7-9H2,1-2,4H3 696.0;1244.0;1044.0;896.0;796.0;1044.0;696.0;896.0;1244.0;1044.0;1144.0;1244.0;796.0;696.0;1144.0;1244.0;1068.0;696.0;1044.0;1539.0;1639.0;1244.0;1616.0;1244.0;1516.0;796.0;696.0;1663.0;1563.0;820.0 2 43.0179:[C]([C])=O;79.055:[C]([C])C(=[C])[C][C];81.0702:[C]([C])C(=[C])[C][C];92.0576:[C]([C][C][C]=[C])=[C][C];93.0707:[C]([C][C][C]=[C])=[C][C];95.0492:C(=[C])([C])[C][C][C]=O;95.0865:[C]([C][C][C]=[C])=[C][C];97.1022:[C]([C][C][C]=[C])=[C][C];105.0697:[C]([C][C]C(=[C])[C])=[C][C];107.0859:[C]([C][C]C(=[C])[C])=[C][C];111.0827:[C]([C])C(=[C])[C][C][C]=O;119.0852:[C]([C][C]C(=[C])[C][C])=[C][C];121.1013:[C]([C][C]C(=[C])[C])=C([C])[C];123.1178:[C]([C][C]C(=[C])[C])=C([C])[C];125.0952:[C]([C])C(=[C])[C]([C][C]=O)[C];133.1007:[C]([C][C]C(=[C])[C]([C])[C])=[C][C];135.08:[C](=[C])[C]1[C]C([C]([C])[C][C]1)=O;136.1213:[C]([C][C]C(=[C])[C][C])=C([C])[C];137.0939:[C]([C])C(=[C])[C][C][C]1[C]([C])O1;147.1185:[C]([C][C]C(=[C])[C][C][C])=C([C])[C];160.1199:[C]([C][C]C(=[C])[C]([C][C])[C])=C([C])[C];161.0953:[C]([C][C]C(=[C])[C]([C][C]=O)[C])=[C][C];174.1391:[C]([C][C]C(=[C])[C][C][C][C][C])=C([C])[C];175.1121:[C]([C][C]C(=[C])[C][C][C]1[C]([C])O1)=[C][C];175.1487:[C]([C][C]C(=[C])[C][C][C][C][C])=C([C])[C];177.1282:[C]([C][C]C(=[C])[C]([C][C]=O)[C])=C([C])[C];193.1595:[C]([C][C]C(=[C])[C][C][C]1[C]([C])O1)=C([C])[C];200.1528:[C]([C][C]C(=[C])[C]1[C][C][C]([C])[C][C]1)=C([C])[C];201.1633:[C]([C][C]C(=[C])[C]1[C][C][C]([C])[C][C]1)=C([C])[C];217.1594:[C]([C][C]C(=[C])[C]1[C]C([C]([C])[C][C]1)=O)=C([C])[C] 234.161979944 CNP0302893 C15H22O2 43.0179:[C2H2O]+H+;79.055:[C6H9-2H]+;81.0702:[C6H9]+;92.0576:[C7H10-2H]+;93.0707:[C7H10-H]+;95.0492:[C6H7O]+;95.0865:[C7H10]+H+;97.1022:[C7H10+2H]+H+;105.0697:[C8H11-2H]+;107.0859:[C8H11]+;111.0827:[C7H9O+H]+H+;119.0852:[C9H13-2H]+;121.1013:[C9H14-H]+;123.1178:[C9H14]+H+;125.0952:[C8H11O+H]+H+;133.1007:[C10H15-2H]+;135.08:[C9H11O]+;136.1213:[C10H16]+;137.0939:[C9H13O]+;147.1185:[C11H16-H]+;160.1199:[C12H18-2H]+;161.0953:[C11H15O-2H]+;174.1391:[C13H20-2H]+;175.1121:[C12H17O-2H]+;175.1487:[C13H20-H]+;177.1282:[C12H18O-H]+;193.1595:[C13H20O]+H+;200.1528:[C15H22-2H]+;201.1633:[C15H22-H]+;217.1594:[C15H22O-H]+ UHFFFAOYSA ASPDWBKRRVOIEC 332.4040324351255 43.0179_37.3;79.055_58.6;81.0702_35.3;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0697_93.2;107.0859_233.1;111.0827_32.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;147.1185_44.0;160.1199_159.8;161.0953_32.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;200.1528_32.0;201.1633_30.0;217.1594_50.0 30 63 722 722_CNP0302893 0.7308004462911981 0.4513310154503932 InChI=1S/C15H22O2/c1-9(2)12-8-15(17-14(12)16)11(5)6-7-13(15)10(3)4/h11,13H,3,6-8H2,1-2,4-5H3 1520.0;1256.0;796.0;1604.0;1244.0;808.0;1044.0;1144.0;1256.0;1616.0;1056.0;1056.0;1256.0;808.0;708.0;1156.0;1256.0;708.0;808.0;1256.0;1604.0;1516.0;1256.0;1156.0;1268.0;1056.0;1068.0;1156.0;1663.0;1563.0;820.0 2 43.0179:[C]([C])=O;79.055:[C]1[C][C]([C])[C][C]1;81.0702:[C]([C])[C]C(=[C])[C];92.0576:C(=[C])([C])[C][C][C][C];93.0707:[C]([C][C][C])[C][C]=[C];95.0492:C([C])([C])=C([C])[C]=O;95.0865:[C]([C][C][C])[C][C]=[C];97.1022:[C]([C][C][C])[C][C]=[C];105.0697:[C]1[C][C]([C])[C][C]1[C]=[C];106.0406:C([C])([C])=C([C][C])[C]=O;107.0859:[C]1[C][C]([C])[C][C]1[C]=[C];111.0827:[C]1[C][C]([C])C([C])([C]1)[O];119.0852:[C]1[C][C]([C])[C]([C])[C]1[C]=[C];121.1013:[C]1[C][C]([C])[C][C]1C(=[C])[C];123.1178:[C]1[C][C]([C])[C][C]1C(=[C])[C];125.0952:[C]1[C][C]([C])[C]([C]1[C]=[C])[O];135.08:[C]1[C][C]([C])C([C])([C]1[C]=[C])[O];136.1213:[C]1[C][C]([C])[C]([C])[C]1C(=[C])[C];137.0939:[C]1[C][C]([C])[C]([C]1C(=[C])[C])[O];147.1185:[C]1[C][C]([C])[C]([C][C]=C([C])[C])[C]1;160.1199:C([C])([C])=[C][C][C]([C][C])[C]C(=[C])[C];161.0953:C([C])([C])=C([C][C][C]C(=[C])[C])[C]=O;173.1335:[C]1[C][C]([C])[C]([C][C]=[C][C])[C]1C(=[C])[C];174.1391:[C]1[C][C]([C])[C]([C][C]=[C][C])[C]1C(=[C])[C];175.1121:[C]1[C][C]([C])[C]([C]C(=C([C])[C])[C]=O)[C]1;175.1487:[C]1[C][C]([C])[C]([C][C]=[C][C])[C]1C(=[C])[C];177.1282:[C]1[C][C]([C])[C]([C]C(=C([C])[C])[C]=O)[C]1;193.1595:[C]1[C][C]([C])C([C][C]=[C][C])([C]1C(=[C])[C])[O];200.1528:[C]1[C][C]([C])[C]([C]C(=C([C])[C])[C])[C]1C(=[C])[C];201.1633:[C]1[C][C]([C])[C]([C]C(=C([C])[C])[C])[C]1C(=[C])[C];217.1594:[C]1[C][C]([C])[C]([C]C(=C([C])[C])[C]=O)[C]1C(=[C])[C] 234.161979944 CNP0243172 C15H22O2 43.0179:[C2O+2H]+H+;79.055:[C6H9-2H]+;81.0702:[C6H10-H]+;92.0576:[C7H10-2H]+;93.0707:[C7H11-2H]+;95.0492:[C6H8O-H]+;95.0865:[C7H11]+;97.1022:[C7H11+H]+H+;105.0697:[C8H11-2H]+;106.0406:[C7H8O-2H]+;107.0859:[C8H11]+;111.0827:[C7H11O]+;119.0852:[C9H13-2H]+;121.1013:[C9H14-H]+;123.1178:[C9H14]+H+;125.0952:[C8H11O+H]+H+;135.08:[C9H13O-2H]+;136.1213:[C10H16]+;137.0939:[C9H14O-H]+;147.1185:[C11H17-2H]+;160.1199:[C12H18-2H]+;161.0953:[C11H14O-H]+;173.1335:[C13H19-2H]+;174.1391:[C13H19-H]+;175.1121:[C12H17O-2H]+;175.1487:[C13H19]+;177.1282:[C12H17O]+;193.1595:[C13H19O+H]+H+;200.1528:[C15H22-2H]+;201.1633:[C15H22-H]+;217.1594:[C15H22O-H]+ UHFFFAOYSA KHOTZHZBHNDKOB 330.8504618026592 43.0179_37.3;79.055_58.6;81.0702_35.3;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0697_93.2;106.0406_27.3;107.0859_233.1;111.0827_32.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;135.08_34.6;136.1213_32.0;137.0939_28.6;147.1185_44.0;160.1199_159.8;161.0953_32.6;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;200.1528_32.0;201.1633_30.0;217.1594_50.0 31 63 722 722_CNP0243172 0.7299588789066038 0.4476381535789711 InChI=1S/C15H22O2/c1-9-6-12(16)10(2)15(9,5)11-7-14(3,4)8-13(11)17/h6,10-11H,7-8H2,1-5H3 696.0;1539.0;1244.0;1244.0;796.0;1044.0;1144.0;1291.0;896.0;1091.0;348.0;1539.0;1439.0;1392.0;448.0;1539.0;796.0;1539.0;696.0;1903.0;1639.0;1244.0;1639.0;1244.0;1539.0;796.0;696.0;1686.0;1586.0;843.0 2 43.0179:[C]([C])=O;79.055:[C]([C])=[C][C][C][C];81.0702:[C][C]C([C])([C])[C];93.0707:C([C])(=[C])[C]([C])[C][C];95.0492:[C]([C])=[C]C([C][C])=O;95.0865:C([C])(=[C])[C]([C])[C][C];97.1022:C([C])(=[C])[C]([C])[C][C];105.0697:C1([C])=[C][C][C]([C])[C]1[C];106.0406:[C]1=[C]C([C]([C])[C]1[C])=O;107.0859:C1([C])=[C][C][C]([C])[C]1[C];111.0827:[C]1[C]C([C])([C])[C]C1=O;119.0852:C1([C])=[C][C][C]([C])C1([C])[C];121.1013:C1([C])=[C][C][C]([C])C1([C])[C];123.1178:C([C])(=[C])C([C])([C][C])[C][C];125.0952:C1([C])=[C]C([C]([C])[C]1[C])=O;133.1007:C1([C])=[C][C][C]([C])C1([C])[C][C];135.08:C1([C])=[C]C([C]([C])C1([C])[C])=O;136.1213:C1([C])=[C][C][C]([C])C1([C])[C][C];137.0939:C1([C])=[C]C([C]([C])C1([C])[C])=O;147.1185:[C]([C])[C]([C])[C]1[C]C([C])([C])[C][C]1;160.1199:C([C])(=[C])[C]([C])[C]1[C]C([C])([C])[C][C]1;161.0953:[C](=[C])[C]([C])[C]1[C]C([C])([C])[C]C1=O;174.1391:C1([C])=[C][C][C]([C])C1([C])[C][C][C]([C])[C];175.1121:[C]1=[C]C([C]([C])C1([C])[C][C][C]([C])[C])=O;175.1487:C1([C])=[C][C][C]([C])C1([C])[C][C][C]([C])[C];177.1282:C([C])(=[C])[C]([C])[C]1[C]C([C])([C])[C]C1=O;193.1595:C1([C])=[C]C([C]([C])C1([C])[C][C][C]([C])[C])=O;200.1528:C1([C])=[C][C][C]([C])C1([C])[C]2[C]C([C])([C])[C][C]2;201.1633:C1([C])=[C][C][C]([C])C1([C])[C]2[C]C([C])([C])[C][C]2;217.1594:C1([C])=[C][C][C]([C])C1([C])[C]2[C]C([C])([C])[C]C2=O 234.161979944 CNP0264887 C15H22O2 43.0179:[C2H2O]+H+;79.055:[C6H8-H]+;81.0702:[C6H11-2H]+;93.0707:[C7H11-2H]+;95.0492:[C6H8O-H]+;95.0865:[C7H11]+;97.1022:[C7H11+H]+H+;105.0697:[C8H11-2H]+;106.0406:[C7H8O-2H]+;107.0859:[C8H11]+;111.0827:[C7H11O]+;119.0852:[C9H12-H]+;121.1013:[C9H12]+H+;123.1178:[C9H14]+H+;125.0952:[C8H11O+H]+H+;133.1007:[C10H14-H]+;135.08:[C9H12O-H]+;136.1213:[C10H14+H]+H+;137.0939:[C9H12O]+H+;147.1185:[C11H17-2H]+;160.1199:[C12H18-2H]+;161.0953:[C11H15O-2H]+;174.1391:[C13H20-2H]+;175.1121:[C12H17O-2H]+;175.1487:[C13H20-H]+;177.1282:[C12H18O-H]+;193.1595:[C13H20O]+H+;200.1528:[C15H22-2H]+;201.1633:[C15H22-H]+;217.1594:[C15H22O-H]+ UHFFFAOYSA QXVKQZFXJUOIBM 328.1433909085524 43.0179_37.3;79.055_58.6;81.0702_35.3;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0697_93.2;106.0406_27.3;107.0859_233.1;111.0827_32.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;147.1185_44.0;160.1199_159.8;161.0953_32.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;200.1528_32.0;201.1633_30.0;217.1594_50.0 30 63 722 722_CNP0264887 0.7276576372586941 0.4439678308294942 InChI=1S/C15H22O2/c1-10(2)13-9-14(16)12(4)7-5-6-11(3)8-15(13)17/h6,12H,5,7-9H2,1-4H3 696.0;1244.0;796.0;1639.0;1244.0;796.0;796.0;696.0;1903.0;1508.0;1539.0;696.0;1539.0;1439.0;1439.0;696.0;1539.0;796.0;1439.0;696.0;1539.0;1639.0;1244.0;1639.0;1244.0;1539.0;796.0;696.0;1686.0;1586.0;843.0 2 43.0179:[C]([C])=O;79.055:[C]([C][C][C][C])=[C];81.0702:[C]([C][C])=C([C])[C];92.0576:C([C])([C])=C([C])[C][C];93.0707:[C]([C][C][C][C])=[C][C];95.0492:[C]([C])=C([C])[C][C]=O;95.0865:[C]([C][C][C][C])=[C][C];97.1022:[C]([C][C][C][C])=[C][C];105.0697:C([C])([C])=[C][C][C][C][C];106.0406:[C]([C])=[C]C([C][C][C])=O;107.0859:[C]([C][C][C]([C])[C])=[C][C];111.0827:C([C])([C])=C([C])C([C])=O;119.0852:C([C])([C])=[C][C][C]C([C])=[C];121.1013:C([C])([C])=[C][C][C]C([C])=[C];123.1178:C([C])([C])=[C][C][C][C]([C])[C];125.0952:[C]([C][C][C]([C])[C]=O)=[C][C];133.1007:C([C])([C])=C([C])[C][C]C([C])=[C];135.08:C([C])([C])=[C]C([C]C([C])=[C])=O;136.1213:[C]([C])[C]([C])[C][C][C]=C([C])[C];137.0939:C([C])([C])=[C]C([C]C([C])=[C])=O;147.1185:[C]([C])=C([C])[C][C]C([C])=C([C])[C];160.1199:[C]([C][C])=C([C])[C][C]C([C])=C([C])[C];161.0953:[C]([C][C])=C([C])[C]C(C([C])=[C][C])=O;174.1391:[C]([C][C][C]([C])[C][C][C]=C([C])[C])=[C][C];175.1121:[C]([C][C][C]([C])C([C][C]=[C][C])=O)=[C][C];175.1487:[C]([C][C][C]([C])[C][C][C]=C([C])[C])=[C][C];177.1282:[C]([C][C])=C([C])[C]C(C([C])=C([C])[C])=O;193.1595:[C]([C][C][C]([C])C([C][C]=C([C])[C])=O)=[C][C];200.1528:[C]=1[C][C][C]([C])[C][C]C(=C([C])[C])[C][C]C1[C];201.1633:[C]=1[C][C][C]([C])[C][C]C(=C([C])[C])[C][C]C1[C];217.1594:[C]=1[C][C][C]([C])[C][C]C(=C([C])[C])C([C]C1[C])=O 234.161979944 CNP0360576 C15H22O2 43.0179:[C2H2O]+H+;79.055:[C6H9-2H]+;81.0702:[C6H10-H]+;92.0576:[C7H10-2H]+;93.0707:[C7H11-2H]+;95.0492:[C6H8O-H]+;95.0865:[C7H12-H]+;97.1022:[C7H12]+H+;105.0697:[C8H11-2H]+;106.0406:[C7H8O-2H]+;107.0859:[C8H12-H]+;111.0827:[C7H10O]+H+;119.0852:[C9H12-H]+;121.1013:[C9H12]+H+;123.1178:[C9H14]+H+;125.0952:[C8H12O]+H+;133.1007:[C10H14-H]+;135.08:[C9H12O-H]+;136.1213:[C10H16]+;137.0939:[C9H12O]+H+;147.1185:[C11H16-H]+;160.1199:[C12H18-2H]+;161.0953:[C11H15O-2H]+;174.1391:[C13H20-2H]+;175.1121:[C12H17O-2H]+;175.1487:[C13H20-H]+;177.1282:[C12H18O-H]+;193.1595:[C13H20O]+H+;200.1528:[C15H22-2H]+;201.1633:[C15H22-H]+;217.1594:[C15H22O-H]+ UHFFFAOYSA ZYPUZCWWTYIGFV 325.4528424306964 43.0179_37.3;79.055_58.6;81.0702_35.3;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0697_93.2;106.0406_27.3;107.0859_233.1;111.0827_32.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;147.1185_44.0;160.1199_159.8;161.0953_32.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;200.1528_32.0;201.1633_30.0;217.1594_50.0 31 63 722 722_CNP0360576 0.7258130637175507 0.4425514985115864 InChI=1S/C15H22O2/c1-9-7-10(16)12-13(2,3)8-14(4)11(17)5-6-15(9,12)14/h5-6,9-10,12,16H,7-8H2,1-4H3 796.0;1144.0;1492.0;1392.0;1392.0;1492.0;1392.0;1756.0;1392.0;1392.0;1392.0;1392.0;1392.0;1639.0;1539.0;1439.0;1256.0;796.0;1520.0;1420.0;1044.0;1320.0;1144.0;960.0;1303.0;1203.0;1103.0;360.0 2 43.0179:[C]([C])[O];59.0481:[C][C][C][O];79.055:[C](=[C])[C][C]([C])[C];81.0702:[C](=[C])[C][C]([C])[C];95.0492:[C]=[C]C([C]([C])[C])=O;95.0865:C([C])([C])([C][C][C])[C];97.1022:C([C])([C])([C][C][C])[C];106.0406:C([C])(C([C])([C])[C][C])=O;111.0827:[C](=[C])[C][C]([C])[C][C][O];125.0952:C([C])([C])([C][C]([C])[C]=O)[C];135.08:[C]1=[C]C([C]([C])C1([C][C])[C])=O;136.1213:[C]([C])[C]1[C]C([C])([C])[C][C]1[C];137.0939:[C]=[C]C([C]([C])[C][C]([C])[C])=O;144.0913:[C]1=[C][C]C2([C])[C]C([C])([C])[C][C]12;145.1008:[C]1=[C][C]C2([C])[C]C([C])([C])[C][C]12;147.1185:[C]1=[C][C]C2([C])[C]C([C])([C])[C][C]12;160.1199:[C]1([C])[C][C][C]2C([C])([C])[C][C]([C])[C]12;161.0953:[C]1=[C]C(C2([C])[C]C([C])([C])[C][C]12)=O;173.1335:[C]1([C])[C][C][C]2C([C])([C])[C][C]([C])C12[C];174.1391:[C]1([C])[C][C][C]2C([C])([C])[C][C]([C])C12[C];175.1121:[C]1=[C]C(C2([C])[C]C([C])([C])[C]C12[C])=O;175.1487:[C]1([C])[C][C][C]2C([C])([C])[C][C]([C])C12[C];177.1282:[C]1=[C]C(C2([C])[C]C([C])([C])[C]C12[C])=O;193.1595:[C]1([C])[C][C]([C]2C([C])([C])[C][C]([C])C12[C])[O];199.1477:[C]1=[C][C]C2([C])[C]C([C])([C])[C]3[C][C][C]([C])C132;200.1528:[C]1=[C][C]C2([C])[C]C([C])([C])[C]3[C][C][C]([C])C132;201.1633:[C]1=[C][C]C2([C])[C]C([C])([C])[C]3[C][C][C]([C])C132;217.1594:[C]1=[C]C(C2([C])[C]C([C])([C])[C]3[C][C][C]([C])C132)=O 234.161979944 CNP0365250 C15H22O2 43.0179:[C2H4O-H]+;59.0481:[C3H5O+H]+H+;79.055:[C6H8-H]+;81.0702:[C6H8]+H+;95.0492:[C6H7O]+;95.0865:[C7H12-H]+;97.1022:[C7H12]+H+;106.0406:[C7H7O-H]+;111.0827:[C7H10O]+H+;125.0952:[C8H12O]+H+;135.08:[C9H10O]+H+;136.1213:[C10H16]+;137.0939:[C9H13O]+;144.0913:[C11H14-2H]+;145.1008:[C11H14-H]+;147.1185:[C11H14]+H+;160.1199:[C12H18-2H]+;161.0953:[C11H14O-H]+;173.1335:[C13H19-2H]+;174.1391:[C13H19-H]+;175.1121:[C12H15O]+;175.1487:[C13H19]+;177.1282:[C12H15O+H]+H+;193.1595:[C13H21O]+;199.1477:[C15H21-2H]+;200.1528:[C15H21-H]+;201.1633:[C15H21]+;217.1594:[C15H20O]+H+ UHFFFAOYSA GFYRIASLJUKILU 324.4145929299875 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;95.0492_49.3;95.0865_86.6;97.1022_46.6;106.0406_27.3;111.0827_32.6;125.0952_73.3;135.08_34.6;136.1213_32.0;137.0939_28.6;144.0913_39.3;145.1008_36.6;147.1185_44.0;160.1199_159.8;161.0953_32.6;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 28 63 722 722_CNP0365250 0.725680160363161 0.4410809710022759 InChI=1S/C15H22O2/c1-10(2)12-9-14-15(4,17-14)7-5-6-11(3)8-13(12)16/h6,14H,5,7-9H2,1-4H3 696.0;1504.0;1539.0;796.0;1639.0;1539.0;796.0;1404.0;1504.0;1903.0;1508.0;1516.0;696.0;1539.0;1439.0;1416.0;696.0;1539.0;796.0;1416.0;696.0;1539.0;1639.0;1244.0;1616.0;1244.0;1516.0;796.0;696.0;1663.0;1563.0;820.0 2 43.0179:[C]([C])=O;59.0481:[C]([C])([C])[O];79.055:[C]([C])=C([C])[C][C];81.0702:[C]([C][C])=C([C])[C];92.0576:C([C])([C])=C([C])[C][C];93.0707:C([C])([C])=C([C])[C][C];95.0492:[C]([C])=C([C])[C][C]=O;95.0865:[C]([C][C][C][C])=[C][C];97.1022:[C]([C][C][C][C])=[C][C];105.0697:C([C])([C])=[C][C][C][C][C];106.0406:[C]([C])=[C]C([C][C][C])=O;107.0859:[C]([C][C][C]([C])[C])=[C][C];111.0827:C([C])([C])=C([C])C([C])=O;119.0852:C([C])([C])=[C][C][C]C([C])=[C];121.1013:C([C])([C])=[C][C][C]C([C])=[C];123.1178:C([C])([C])=[C][C][C][C]([C])[C];125.0952:[C]([C][C]C1([C])[C]O1)=[C][C];133.1007:C([C])([C])=C([C])[C][C]C([C])=[C];135.08:C([C])([C])=[C]C([C]C([C])=[C])=O;136.1213:[C]([C])[C]([C])[C][C][C]=C([C])[C];137.0939:C([C])([C])=[C]C([C]C([C])=[C])=O;147.1185:[C]([C])=C([C])[C][C]C([C])=C([C])[C];160.1199:[C]([C][C])=C([C])[C][C]C([C])=C([C])[C];161.0953:[C]([C][C])=C([C])[C]C(C([C])=[C][C])=O;174.1391:[C]([C][C][C]([C])[C][C][C]=C([C])[C])=[C][C];175.1121:[C]([C][C]C1([C])[C]([C][C]=[C][C])O1)=[C][C];175.1487:[C]([C][C][C]([C])[C][C][C]=C([C])[C])=[C][C];177.1282:[C]([C][C])=C([C])[C]C(C([C])=C([C])[C])=O;193.1595:[C]([C][C]C1([C])[C]([C][C]=C([C])[C])O1)=[C][C];200.1528:[C]=1[C][C][C]([C])[C][C]C(=C([C])[C])[C][C]C1[C];201.1633:[C]=1[C][C][C]([C])[C][C]C(=C([C])[C])[C][C]C1[C];217.1594:[C]=1[C][C][C]([C])[C][C]C(=C([C])[C])C([C]C1[C])=O 234.161979944 CNP0277011 C15H22O2 43.0179:[C2H2O]+H+;59.0481:[C3H5O+H]+H+;79.055:[C6H8-H]+;81.0702:[C6H10-H]+;92.0576:[C7H10-2H]+;93.0707:[C7H10-H]+;95.0492:[C6H8O-H]+;95.0865:[C7H11]+;97.1022:[C7H11+H]+H+;105.0697:[C8H11-2H]+;106.0406:[C7H8O-2H]+;107.0859:[C8H12-H]+;111.0827:[C7H10O]+H+;119.0852:[C9H12-H]+;121.1013:[C9H12]+H+;123.1178:[C9H14]+H+;125.0952:[C8H12O]+H+;133.1007:[C10H14-H]+;135.08:[C9H12O-H]+;136.1213:[C10H16]+;137.0939:[C9H12O]+H+;147.1185:[C11H16-H]+;160.1199:[C12H18-2H]+;161.0953:[C11H15O-2H]+;174.1391:[C13H20-2H]+;175.1121:[C12H17O-2H]+;175.1487:[C13H20-H]+;177.1282:[C12H18O-H]+;193.1595:[C13H20O]+H+;200.1528:[C15H22-2H]+;201.1633:[C15H22-H]+;217.1594:[C15H22O-H]+ UHFFFAOYSA DWGVRYKQVZGSIB 323.3366153727319 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0697_93.2;106.0406_27.3;107.0859_233.1;111.0827_32.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;147.1185_44.0;160.1199_159.8;161.0953_32.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;200.1528_32.0;201.1633_30.0;217.1594_50.0 32 63 722 722_CNP0277011 0.7252431330369858 0.440506776293726 InChI=1S/C15H22O2/c1-11-6-5-8-15(4)13(17-15)10-14(2,3)9-7-12(11)16/h6-7,9,13H,5,8,10H2,1-4H3 1060.0;1504.0;1439.0;796.0;1539.0;1439.0;1439.0;696.0;1404.0;1416.0;1244.0;1539.0;1144.0;1439.0;696.0;1539.0;1439.0;1416.0;696.0;1539.0;796.0;1416.0;696.0;1539.0;1639.0;1244.0;1516.0;1880.0;796.0;960.0;1663.0;1563.0;820.0 2 43.0179:[C]([C])=O;59.0481:[C]([C])([C])[O];79.055:[C]=[C][C]C([C])=[C];81.0702:[C](=[C])C([C])([C])[C];91.0546:[C]([C])=C([C])[C][C]=[C];92.0576:[C]([C])=C([C])[C][C]=[C];93.0707:[C]([C])=C([C])[C][C]=[C];95.0492:[C]=[C]C(C([C])=[C])=O;95.0865:[C](=[C])C([C])([C])[C][C];97.1022:[C]([C][C]([C])[C])[C][C];105.0445:[C]([C][C])=[C]C([C]=[C])=O;105.0697:[C]([C][C])=C([C])[C][C]=[C];106.0406:[C]([C][C])=[C]C([C]=[C])=O;107.0859:[C]([C][C])=C([C])[C][C]=[C];111.0827:[C](=[C][C]=O)C([C])([C])[C];119.0852:[C](=[C][C]C([C])=[C])[C]([C])[C];121.1013:[C](=[C][C]C([C])=[C])[C]([C])[C];123.1178:[C](=[C])C([C])([C])[C][C][C][C];125.0952:[C]([C][C]C1([C])[C]O1)=[C][C];133.1007:[C](=[C][C]C([C])=[C])C([C])([C])[C];135.08:[C](=[C]C(C([C])=[C])=O)[C]([C])[C];136.1213:[C](=[C])C([C])([C])[C][C][C]([C])[C];137.0939:[C](=[C]C(C([C])=[C])=O)[C]([C])[C];147.1185:[C]([C])=C([C])[C][C]=[C]C([C])([C])[C];160.1199:[C]([C][C])=C([C])[C][C]=[C]C([C])([C])[C];161.0953:[C]([C][C])=[C]C([C]=[C]C([C])([C])[C])=O;175.1121:[C]([C][C][C]([C])[C][C])=C([C])C([C]=[C])=O;175.1487:[C]([C][C][C]([C])[C][C]C([C])([C])[C])=[C][C];177.1282:[C]([C][C])=C([C])C([C]=[C]C([C])([C])[C])=O;193.1595:[C]([C][C]C1([C])[C]([C]C([C])([C])[C])O1)=[C][C];200.1528:[C]=1[C][C][C]([C])[C][C]C([C])([C])[C]=[C][C]C1[C];201.1633:[C]=1[C][C][C]([C])[C][C]C([C])([C])[C]=[C][C]C1[C];217.1594:[C]=1[C][C][C]([C])[C][C]C([C])([C])[C]=[C]C(C1[C])=O 234.161979944 CNP0368032 C15H22O2 43.0179:[C2HO+H]+H+;59.0481:[C3H5O+H]+H+;79.055:[C6H6]+H+;81.0702:[C6H10-H]+;91.0546:[C7H8-H]+;92.0576:[C7H8]+;93.0707:[C7H8]+H+;95.0492:[C6H6O]+H+;95.0865:[C7H11]+;97.1022:[C7H12]+H+;105.0445:[C7H7O-2H]+;105.0697:[C8H10-H]+;106.0406:[C7H7O-H]+;107.0859:[C8H10]+H+;111.0827:[C7H10O]+H+;119.0852:[C9H12-H]+;121.1013:[C9H12]+H+;123.1178:[C9H14]+H+;125.0952:[C8H12O]+H+;133.1007:[C10H14-H]+;135.08:[C9H12O-H]+;136.1213:[C10H16]+;137.0939:[C9H12O]+H+;147.1185:[C11H16-H]+;160.1199:[C12H18-2H]+;161.0953:[C11H15O-2H]+;175.1121:[C12H16O-H]+;175.1487:[C13H21-2H]+;177.1282:[C12H18O-H]+;193.1595:[C13H21O]+;200.1528:[C15H22-2H]+;201.1633:[C15H22-H]+;217.1594:[C15H22O-H]+ UHFFFAOYSA UXYYOHOTPOQJPD 322.9156990652213 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0445_28.6;105.0697_93.2;106.0406_27.3;107.0859_233.1;111.0827_32.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;147.1185_44.0;160.1199_159.8;161.0953_32.6;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;200.1528_32.0;201.1633_30.0;217.1594_50.0 33 63 722 722_CNP0368032 0.7246142759676293 0.4402762638819249 InChI=1S/C13H19N3O/c14-13(17)6-9-16-8-2-1-5-12(16)11-4-3-7-15-10-11/h3-4,7,10,12H,1-2,5-6,8-9H2,(H2,14,17)/p+1 961.0;1018.0;2034.0;1834.0;653.0;1934.0;1213.0;1834.0;2034.0;896.0;958.0;2034.0;1834.0;1013.0;1935.0;1835.0;2035.0;1366.0;2036.0;1836.0;1058.0;1572.0;1161.0;1674.0;305.0;1113.0;1674.0;348.0;448.0;1784.0;1266.0;360.0 2 43.0179:[C]([C])[O];59.0481:[C][C][C][O];79.055:[C]([C][C][C][c])[C];81.0702:[C]([C][C][C][c])[C];92.0576:[c]1[c][c]n[c]c1[C];93.0707:[C]([C][C][C][c][c])[C];95.0492:[C]([C])[N][C][C][C]=[N+];95.0865:[C]([C][C][C][c][c])[C];97.1022:[C]([C][C][C][c][c])[C];100.1121:[C]1[C][C][C]N([C]1)[C];105.0445:[c]1[c][c]n[c]c1[C][N];105.0697:[C]([C][C][C][c][c][c])[C];107.0859:[C]([C][C][C][c][c][c])[C];111.0827:[C]([C])[C][N][C][C][C]=[N+];119.0852:[C]([C][C][C]c([c][c])[c])[C];121.1013:[C]([C][C][C]c([c][c])[c])[C];123.1178:[C]([C][C][C]c([c][c])[c])[C];125.0952:[C]([C][C])[C][N][C][C][C][O];131.0851:[C]([C][C][C]c([c][c][c])[c])[C];133.1007:[C]([C][C][C]c([c][c][c])[c])[C];135.08:[c]1[c][c]n[c]c1[C]([C][C])[N];136.1213:[C]1[C][C][C]([c][c])N([C]1)[C][C];137.0939:[C]1[C][C][C]N([C]1)[C][C][C][O];160.1199:[C]1[C][C][C](c([c][c][c])[c])N([C]1)[C];161.0953:[C]1[C][C][C](c2[c][c][c]n[c]2)[N][C]1;173.0825:[c]1[c][c]n[c]c1[C]([C])[N][C][C][C]=[N+];174.1391:[C]1[C][C][C](c([c][c][c])[c])N([C]1)[C][C];175.1121:[C]1[C][C][C](c2[c][c][c]n[c]2)N([C]1)[C];177.1282:[C]1[C][C][C](c2[c][c][c]n[c]2)N([C]1)[C];193.1595:[C]1[C][C][C]([c][c]n[c])N([C]1)[C][C][C]=[N+];203.1275:[C][C][C][C](c1[c][c][c]n[c]1)[N][C][C][C][O];217.1594:[C]1[C][C][C](c2[c][c][c]n[c]2)N([C]1)[C][C][C]=[N+] 234.16008868009 CNP0315568 C13H20N3O+ 43.0179:[C2H2O]+H+;59.0481:[C3H5O+H]+H+;79.055:[C6H9-2H]+;81.0702:[C6H9]+;92.0576:[C6H5N]+H+;93.0707:[C7H10-H]+;95.0492:[C5H9N2-2H]+;95.0865:[C7H10]+H+;97.1022:[C7H10+2H]+H+;100.1121:[C6H11N+2H]+H+;105.0445:[C6H5N2]+;105.0697:[C8H11-2H]+;107.0859:[C8H11]+;111.0827:[C6H11N2]+;119.0852:[C9H12-H]+;121.1013:[C9H12]+H+;123.1178:[C9H12+2H]+H+;125.0952:[C7H12NO-H]+;131.0851:[C10H13-2H]+;133.1007:[C10H13]+;135.08:[C8H9N2+H]+H+;136.1213:[C9H14N]+;137.0939:[C8H13NO-2H]+;160.1199:[C11H15N-H]+;161.0953:[C10H13N2]+;173.0825:[C10H12N3-H]+;174.1391:[C12H17N-H]+;175.1121:[C11H15N2]+;177.1282:[C11H15N2+H]+H+;193.1595:[C11H16N3+2H]+H+;203.1275:[C12H15N2O]+;217.1594:[C13H18N3]+H+ UHFFFAOYSA NRMHXNXTBHZFPV 322.7467207870068 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;100.1121_28.6;105.0445_28.6;105.0697_93.2;107.0859_233.1;111.0827_32.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;131.0851_93.2;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;160.1199_159.8;161.0953_32.6;173.0825_36.0;174.1391_57.9;175.1121_36.0;177.1282_73.3;193.1595_27.3;203.1275_44.0;217.1594_50.0 32 63 722 722_CNP0315568 0.7277511369536094 0.4367649728323647 InChI=1S/C15H22O2/c1-6-13-9(4)14-12(10(5)17-13)7-11(8(2)3)15(14)16/h6,8,10-13H,1,7H2,2-5H3 808.0;1144.0;1056.0;1156.0;1856.0;1056.0;1656.0;1756.0;1244.0;1903.0;1144.0;1703.0;960.0;1516.0;1416.0;1392.0;1060.0;1516.0;796.0;1516.0;696.0;1651.0;1244.0;1551.0;1451.0;1056.0;1451.0;808.0;1144.0;1663.0;1563.0;820.0 2 43.0179:[C]([C])[O];59.0481:[C]([C])O[C];79.055:[C](=[C])[C]C([C])=[C];81.0702:[C](=[C])[C]C([C])=[C];93.0707:[C]([C])([C])[C][C][C][C];95.0492:[C](=[C])[C](C([C])=[C])[O];95.0865:[C]([C])([C])[C][C][C][C];97.1022:[C]([C])([C])[C][C][C][C];105.0445:[C]([C])=C1[C][C][C]C1=O;105.0697:[C]([C])([C])[C]1[C][C][C][C]1;106.0406:[C]([C])=C1[C][C][C]C1=O;107.0859:[C]([C])([C])[C]1[C][C][C][C]1;111.0827:[C](=[C])[C]([C][C])O[C][C];119.0852:[C](=[C])[C]C([C])=[C][C][C][C];121.1013:[C](=[C])[C]C([C])=[C][C][C][C];123.1178:[C]([C])([C])[C][C][C][C]=[C][C];125.0952:[C]([C])([C])[C]1[C][C][C]C1=O;133.1007:[C](=[C])[C]C([C])=[C][C]([C])[C][C];135.08:[C](=[C])[C]1C([C])=[C][C][C]([C])O1;136.1213:[C](=[C])[C]C([C])=[C][C]([C])[C][C];137.0939:[C](=[C])[C]1C([C])=[C][C][C]([C])O1;160.1199:[C]([C])([C])[C]1[C][C]([C][C])C(=[C][C])[C]1;161.0953:[C](=[C])[C]1C([C])=[C][C]([C][C])[C]([C])O1;173.1335:[C](=[C])[C]C([C])=C1[C][C][C]([C]([C])[C])[C]1;174.1391:[C](=[C])[C]C([C])=C1[C][C][C]([C]([C])[C])[C]1;175.1121:[C](=[C])[C]C([C])=C1[C][C][C]([C][C])C1=O;175.1487:[C](=[C])[C]C([C])=C1[C][C][C]([C]([C])[C])[C]1;177.1282:[C]([C])([C])[C]1[C][C]([C][C])C(=[C][C])C1=O;193.1595:[C](=[C])[C]1C([C])=[C][C]([C][C][C][C])[C]([C])O1;200.1528:[C](=[C])[C]C([C])=C1[C]([C][C]([C]([C])[C])[C]1)[C][C];201.1633:[C](=[C])[C]C([C])=C1[C]([C][C]([C]([C])[C])[C]1)[C][C];217.1594:[C](=[C])[C]C([C])=C1[C]([C][C]([C]([C])[C])C1=O)[C][C] 234.161979944 CNP0223204 C15H22O2 43.0179:[C2H4O-H]+;59.0481:[C3H5O+H]+H+;79.055:[C6H7]+;81.0702:[C6H7+H]+H+;93.0707:[C7H11-2H]+;95.0492:[C6H7O]+;95.0865:[C7H11]+;97.1022:[C7H11+H]+H+;105.0445:[C7H7O-2H]+;105.0697:[C8H11-2H]+;106.0406:[C7H7O-H]+;107.0859:[C8H11]+;111.0827:[C7H11O]+;119.0852:[C9H12-H]+;121.1013:[C9H12]+H+;123.1178:[C9H14]+H+;125.0952:[C8H11O+H]+H+;133.1007:[C10H14-H]+;135.08:[C9H12O-H]+;136.1213:[C10H14+H]+H+;137.0939:[C9H12O]+H+;160.1199:[C12H18-2H]+;161.0953:[C11H15O-2H]+;173.1335:[C13H18-H]+;174.1391:[C13H18]+;175.1121:[C12H15O]+;175.1487:[C13H18]+H+;177.1282:[C12H18O-H]+;193.1595:[C13H19O+H]+H+;200.1528:[C15H22-2H]+;201.1633:[C15H22-H]+;217.1594:[C15H22O-H]+ UHFFFAOYSA HMUZLZVXSNTNFV 320.17275129343847 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0445_28.6;105.0697_93.2;106.0406_27.3;107.0859_233.1;111.0827_32.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;160.1199_159.8;161.0953_32.6;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;200.1528_32.0;201.1633_30.0;217.1594_50.0 32 63 722 722_CNP0223204 0.7232711777864128 0.4335051858373002 InChI=1S/C15H22O2/c1-4-5-8-16-10-15(11-17-15)14-7-6-12(2)9-13(14)3/h6-7,9H,4-5,8,10-11H2,1-3H3 696.0;696.0;1324.0;1224.0;696.0;796.0;896.0;1572.0;1324.0;1772.0;348.0;1672.0;448.0;1268.0;1256.0;1056.0;1156.0;1932.0;1268.0;1068.0;1168.0;896.0;1684.0;1280.0;1180.0;1080.0;1180.0;360.0;1056.0;1156.0;1944.0;820.0 2 43.0179:[C]1[C]O1;59.0481:[C]([C])O[C];79.055:c([C])([c])[c][c][C];81.0702:c([C])([c])[c][c][C];91.0546:[c]1[c][c][c]c([C])[c]1;92.0576:[c]1[c][c][c]c([C])[c]1;93.0707:[c]1[c][c][c]c([C])[c]1;95.0492:[c]([C])c([c])[C]1[C]O1;95.0865:[c][c]c([C])[c][c][C];105.0445:c([C])([c])c([c])[C]1[C]O1;105.0697:[c]1[c]c([C])[c]c([C])[c]1;106.0406:c([C])([c])c([c])[C]1[C]O1;107.0859:[c]1[c]c([C])[c]c([C])[c]1;111.0827:[C]([C])[C][C]O[C][C][C];115.054:[c]1[c]c([C])[c]c([C])c1[C];117.0696:[c]1[c]c([C])[c]c([C])c1[C];119.0852:[c]1[c]c([C])[c]c([C])c1[C];125.0952:[C]([C])[C][C]O[C][C][c][c];129.0699:[c]1[c]c([C])[c]c([C])c1[C][C];131.0851:[c]1[c]c([C])[c]c([C])c1[C][C];133.1007:[c]1[c]c([C])[c]c([C])c1[C][C];135.08:[c]1[c][c][c]c([C])c1[C]2[C]O2;137.0939:[c]([C])[c]c([C])[c]C1([C])[C]O1;143.0852:[c]1[c]c([C])[c]c([C])c1[C]([C])[C];144.0913:[c]1[c]c([C])[c]c([C])c1[C]([C])[C];145.1008:[c]1[c]c([C])[c]c([C])c1[C]([C])[C];147.1185:[c]1[c]c([C])[c]c([C])c1[C]([C])[C];161.0953:[c]1[c]c([C])[c]c([C])c1C2([C])[C]O2;175.1121:[c]1[c]c([C])[c]c([C])c1[C][C]O[C][C];177.1282:[c]1[c]c([C])[c]c([C])c1[C][C]O[C][C];193.1595:[C]([C])[C][C]O[C][C]([C])[c]c([C])[c][c][C];217.1594:[C]([C])[C][C]O[C][C]([C])c1[c][c]c([C])[c]c1[C] 234.161979944 CNP0278630 C15H22O2 43.0179:[C2H2O]+H+;59.0481:[C3H6O]+H+;79.055:[C6H8-H]+;81.0702:[C6H8]+H+;91.0546:[C7H6]+H+;92.0576:[C7H6+H]+H+;93.0707:[C7H6+2H]+H+;95.0492:[C6H6O]+H+;95.0865:[C7H9+H]+H+;105.0445:[C7H7O-2H]+;105.0697:[C8H9]+;106.0406:[C7H7O-H]+;107.0859:[C8H9+H]+H+;111.0827:[C7H13O-2H]+;115.054:[C9H9-2H]+;117.0696:[C9H9]+;119.0852:[C9H9+H]+H+;125.0952:[C8H12O]+H+;129.0699:[C10H11-2H]+;131.0851:[C10H11]+;133.1007:[C10H11+H]+H+;135.08:[C9H8O+2H]+H+;137.0939:[C9H11O+H]+H+;143.0852:[C11H13-2H]+;144.0913:[C11H13-H]+;145.1008:[C11H13]+;147.1185:[C11H13+H]+H+;161.0953:[C11H13O]+;175.1121:[C12H15O]+;177.1282:[C12H15O+H]+H+;193.1595:[C13H20O]+H+;217.1594:[C15H22O-H]+ UHFFFAOYSA QSBPKEIAKIHAOB 317.7831481069188 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;105.0445_28.6;105.0697_93.2;106.0406_27.3;107.0859_233.1;111.0827_32.6;115.054_79.9;117.0696_86.6;119.0852_193.1;125.0952_73.3;129.0699_133.2;131.0851_93.2;133.1007_126.5;135.08_34.6;137.0939_28.6;143.0852_38.0;144.0913_39.3;145.1008_36.6;147.1185_44.0;161.0953_32.6;175.1121_36.0;177.1282_73.3;193.1595_27.3;217.1594_50.0 32 63 722 722_CNP0278630 0.727053374192271 0.4332998699835467 InChI=1S/C15H22O2/c1-9(2)11-6-7-15(5)13(11)8-12(10(3)4)14(16)17-15/h11,13H,1,6-8H2,2-5H3 1404.0;1504.0;1256.0;796.0;1256.0;808.0;1044.0;1144.0;1256.0;1056.0;1056.0;1256.0;808.0;708.0;1056.0;1592.0;1256.0;708.0;808.0;1256.0;1604.0;1256.0;1156.0;1268.0;1056.0;1068.0;1156.0;1663.0;1563.0;820.0 2 43.0179:[C]([C])[O];59.0481:[C]([C])([C])[O];79.055:[C]1[C][C][C][C]1[C];81.0702:[C][C][C]C(=[C])[C];93.0707:[C]1[C][C][C]([C])[C]1[C];95.0492:C([C])([C])=C([C])[C]=O;95.0865:C(=[C])([C])[C]([C])[C][C];97.1022:C(=[C])([C])[C]([C])[C][C];105.0697:[C]1[C][C]([C]=[C])[C][C]1[C];107.0859:[C]1[C][C]([C]=[C])[C][C]1[C];111.0827:[C]1[C][C][C]([C])C1([C])[O];119.0852:[C]1[C][C]([C]=[C])[C]([C])[C]1[C];121.1013:[C]1[C][C](C(=[C])[C])[C][C]1[C];123.1178:[C]1[C][C](C(=[C])[C])[C][C]1[C];125.0952:[C]([C][C]C(=[C])[C])[C]([C])[O];133.1007:C(=[C])([C])[C][C][C][C]=C([C])[C];135.08:[C]1[C][C]([C]=[C])[C]([C])C1([C])[O];136.1213:[C]1[C][C](C(=[C])[C])[C]([C])[C]1[C];137.0939:[C]1[C][C](C(=[C])[C])[C]C1([C])[O];147.1185:[C]1[C][C][C]([C][C]=C([C])[C])[C]1[C];161.0953:C(=[C])([C])[C][C][C]C(=C([C])[C])[C]=O;173.1335:[C]1[C][C]([C]=[C])[C]([C][C]=C([C])[C])[C]1[C];174.1391:[C]1[C][C]([C]=[C])[C]([C][C]=C([C])[C])[C]1[C];175.1121:[C]1[C][C][C]([C]C(=C([C])[C])[C]=O)[C]1[C];175.1487:[C]1[C][C]([C]=[C])[C]([C][C]=C([C])[C])[C]1[C];177.1282:[C]1[C][C][C]([C]C(=C([C])[C])[C]=O)[C]1[C];193.1595:[C]1[C][C]([C]=[C])[C]([C][C]=C([C])[C])C1([C])[O];200.1528:[C]1[C][C](C(=[C])[C])[C]([C]C(=C([C])[C])[C])[C]1[C];201.1633:[C]1[C][C](C(=[C])[C])[C]([C]C(=C([C])[C])[C])[C]1[C];217.1594:[C]1[C][C](C(=[C])[C])[C]([C]C(=C([C])[C])[C]=O)[C]1[C] 234.161979944 CNP0277725 C15H22O2 43.0179:[C2H3O]+;59.0481:[C3H5O+H]+H+;79.055:[C6H9-2H]+;81.0702:[C6H10-H]+;93.0707:[C7H11-2H]+;95.0492:[C6H8O-H]+;95.0865:[C7H11]+;97.1022:[C7H11+H]+H+;105.0697:[C8H11-2H]+;107.0859:[C8H11]+;111.0827:[C7H11O]+;119.0852:[C9H13-2H]+;121.1013:[C9H14-H]+;123.1178:[C9H14]+H+;125.0952:[C8H13O]+;133.1007:[C10H15-2H]+;135.08:[C9H13O-2H]+;136.1213:[C10H16]+;137.0939:[C9H14O-H]+;147.1185:[C11H17-2H]+;161.0953:[C11H15O-2H]+;173.1335:[C13H19-2H]+;174.1391:[C13H19-H]+;175.1121:[C12H17O-2H]+;175.1487:[C13H19]+;177.1282:[C12H17O]+;193.1595:[C13H19O+H]+H+;200.1528:[C15H22-2H]+;201.1633:[C15H22-H]+;217.1594:[C15H22O-H]+ UHFFFAOYSA ZZEKLJSJUUZCFB 317.6326402918023 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0697_93.2;107.0859_233.1;111.0827_32.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;147.1185_44.0;161.0953_32.6;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;200.1528_32.0;201.1633_30.0;217.1594_50.0 30 63 722 722_CNP0277725 0.7210206987095377 0.4324300414429857 InChI=1S/C15H22O2/c1-10-8-13(17)11(9-12(10)16)15(4)7-5-6-14(15,2)3/h9-10H,5-8H2,1-4H3 696.0;1856.0;1244.0;1592.0;1492.0;1044.0;796.0;696.0;1291.0;1191.0;1408.0;1592.0;1244.0;1044.0;960.0;1592.0;1903.0;1408.0;696.0;1308.0;1539.0;1639.0;1244.0;1639.0;1244.0;1539.0;796.0;696.0;1686.0;1586.0;843.0 2 43.0179:[C]([C])=O;79.055:[C]([C])([C])[C]([C])[C];81.0702:C([C])([C])([C])[C][C];92.0576:[C](=[C])[C]([C])[C]([C])[C];93.0707:[C](=[C])[C]([C])[C]([C])[C];95.0492:[C]([C])[C]C([C]=[C])=O;95.0865:[C]1[C][C][C]([C])[C]1[C];97.1022:[C]1[C][C][C]([C])[C]1[C];105.0445:[C]1([C])[C]C([C]=[C][C]1)=O;106.0406:[C]1([C])[C]C([C]=[C][C]1)=O;107.0859:[C]1[C][C]C([C])([C])[C]1[C];111.0827:[C]([C])C([C]=[C][C][C])=O;119.0852:[C]1[C][C]C([C])([C]=[C])[C]1[C];121.1013:[C]1[C][C]C([C])([C]=[C])[C]1[C];123.1178:[C]1[C][C]C([C])([C])C1([C])[C];125.0952:[C]([C])[C]C(C(=[C])[C][C])=O;133.1007:[C]1[C][C]C([C])([C][C])C1([C])[C];135.08:[C]1[C][C]C([C])([C][C]=O)[C]1[C];136.1213:[C]1[C][C]C([C])([C]=[C])C1([C])[C];137.0939:[C]1[C][C]C([C])([C][C]=O)[C]1[C];147.1185:[C]1[C][C]C([C])(C(=[C])[C])C1([C])[C];160.1199:[C]1[C][C]C([C])(C(=[C])[C][C])C1([C])[C];161.0953:[C]1[C][C]C([C])(C(=[C])C([C])=O)[C]1[C];174.1391:[C]1[C][C]C([C])([C]=[C][C][C][C])C1([C])[C];175.1121:[C]1[C][C]C([C])([C]=[C]C([C])=O)C1([C])[C];175.1487:[C]1[C][C]C([C])([C]=[C][C][C][C])C1([C])[C];177.1282:[C]1[C][C]C([C])(C(=[C])C([C])=O)C1([C])[C];193.1595:[C]1[C][C]C([C])([C]=[C]C([C][C])=O)C1([C])[C];200.1528:[C]1[C][C]C([C])(C2=[C][C][C]([C])[C][C]2)C1([C])[C];201.1633:[C]1[C][C]C([C])(C2=[C][C][C]([C])[C][C]2)C1([C])[C];217.1594:[C]1[C][C]C([C])(C2=[C][C][C]([C])[C]C2=O)C1([C])[C] 234.161979944 CNP0152704 C15H22O2 43.0179:[C2H2O]+H+;79.055:[C6H9-2H]+;81.0702:[C6H11-2H]+;92.0576:[C7H10-2H]+;93.0707:[C7H10-H]+;95.0492:[C6H7O]+;95.0865:[C7H12-H]+;97.1022:[C7H12]+H+;105.0445:[C7H7O-2H]+;106.0406:[C7H7O-H]+;107.0859:[C8H12-H]+;111.0827:[C7H8O+2H]+H+;119.0852:[C9H13-2H]+;121.1013:[C9H13]+;123.1178:[C9H15]+;125.0952:[C8H10O+2H]+H+;133.1007:[C10H15-2H]+;135.08:[C9H12O-H]+;136.1213:[C10H16]+;137.0939:[C9H12O]+H+;147.1185:[C11H16-H]+;160.1199:[C12H18-2H]+;161.0953:[C11H15O-2H]+;174.1391:[C13H20-2H]+;175.1121:[C12H17O-2H]+;175.1487:[C13H20-H]+;177.1282:[C12H18O-H]+;193.1595:[C13H20O]+H+;200.1528:[C15H22-2H]+;201.1633:[C15H22-H]+;217.1594:[C15H22O-H]+ UHFFFAOYSA VMJFMEPSANWZNT 316.9950081227688 43.0179_37.3;79.055_58.6;81.0702_35.3;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0445_28.6;106.0406_27.3;107.0859_233.1;111.0827_32.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;147.1185_44.0;160.1199_159.8;161.0953_32.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;200.1528_32.0;201.1633_30.0;217.1594_50.0 31 63 722 722_CNP0152704 0.720115363665549 0.4314979727215258 InChI=1S/C15H22O2/c1-8-5-6-9(2)15(4)14(17-15)13-10(3)12(16)7-11(8)13/h8-9,11,14H,5-7H2,1-4H3 696.0;1439.0;1516.0;696.0;1516.0;1392.0;1244.0;1539.0;1144.0;1439.0;796.0;1539.0;1439.0;1504.0;1044.0;1539.0;796.0;1392.0;696.0;1880.0;1639.0;1244.0;1616.0;1244.0;1516.0;796.0;696.0;1663.0;1563.0;820.0 2 43.0179:[C]([C])=O;79.055:C=1([C])[C][C][C][C]1;81.0702:[C]([C])([C])[C]([C])[C];95.0492:C=1([C])C([C][C][C]1)=O;95.0865:[C]([C])[C]([C])[C]([C])[C];97.1022:[C]([C][C]([C])[C])[C][C];105.0445:C=1([C])C([C][C]([C])[C]1)=O;105.0697:[C]([C])[C]1[C][C]C([C])=[C]1;106.0406:C=1([C])C([C][C]([C])[C]1)=O;107.0859:[C]([C])[C]1[C][C]C([C])=[C]1;111.0827:[C]([C])[C]([C])C1([C])[C]O1;119.0852:[C]([C])([C])[C]1[C][C]C([C])=[C]1;121.1013:[C]([C])([C])[C]1[C][C]C([C])=[C]1;123.1178:[C]([C][C]([C])[C])[C]([C])[C][C];125.0952:[C]([C][C])[C]([C])C1([C])[C]O1;133.1007:[C][C][C]([C])[C]1[C][C]C([C])=[C]1;135.08:[C]([C])([C])[C]1[C]C(C([C])=[C]1)=O;136.1213:[C]([C][C]([C])[C][C]=[C][C])[C][C];137.0939:[C]([C])([C])[C]1[C]C(C([C])=[C]1)=O;147.1185:[C]1[C][C]([C])[C][C][C][C]([C])[C]1[C];160.1199:[C]([C][C]([C])[C]1[C][C]C([C])=[C]1)[C][C];161.0953:[C]([C][C][C]1[C]C(C([C])=[C]1)=O)[C][C];174.1391:[C]1[C][C]([C])[C]C(=[C][C])[C][C]([C])[C]1[C];175.1121:[C]1[C][C][C]C(=[C][C])[C]2C([C])([C]1[C])O2;175.1487:[C]1[C][C]([C])[C]C(=[C][C])[C][C]([C])[C]1[C];177.1282:[C]([C][C]([C])[C]1[C]C(C([C])=[C]1)=O)[C][C];193.1595:[C]1[C][C]([C])[C]C(=[C][C])[C]2C([C])([C]1[C])O2;200.1528:[C]1[C][C]([C])[C]2[C][C]C([C])=C2[C][C]([C])[C]1[C];201.1633:[C]1[C][C]([C])[C]2[C][C]C([C])=C2[C][C]([C])[C]1[C];217.1594:[C]1[C][C]([C])[C]2[C]C(C([C])=C2[C][C]([C])[C]1[C])=O 234.161979944 CNP0164322 C15H22O2 43.0179:[C2H2O]+H+;79.055:[C6H6]+H+;81.0702:[C6H10-H]+;95.0492:[C6H6O]+H+;95.0865:[C7H12-H]+;97.1022:[C7H13]+;105.0445:[C7H7O-2H]+;105.0697:[C8H10-H]+;106.0406:[C7H7O-H]+;107.0859:[C8H10]+H+;111.0827:[C7H12O-H]+;119.0852:[C9H12-H]+;121.1013:[C9H12]+H+;123.1178:[C9H16-H]+;125.0952:[C8H13O]+;133.1007:[C10H14-H]+;135.08:[C9H12O-H]+;136.1213:[C10H16]+;137.0939:[C9H12O]+H+;147.1185:[C11H17-2H]+;160.1199:[C12H18-2H]+;161.0953:[C11H15O-2H]+;174.1391:[C13H20-2H]+;175.1121:[C12H17O-2H]+;175.1487:[C13H20-H]+;177.1282:[C12H18O-H]+;193.1595:[C13H20O]+H+;200.1528:[C15H22-2H]+;201.1633:[C15H22-H]+;217.1594:[C15H22O-H]+ UHFFFAOYSA DAHTUHNTQCWSPH 316.31175047733734 43.0179_37.3;79.055_58.6;81.0702_35.3;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0445_28.6;105.0697_93.2;106.0406_27.3;107.0859_233.1;111.0827_32.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;147.1185_44.0;160.1199_159.8;161.0953_32.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;200.1528_32.0;201.1633_30.0;217.1594_50.0 30 63 722 722_CNP0164322 0.7207847451194594 0.4313581673156508 InChI=1S/C15H22O2/c1-13(2)9-12-11(10-16)5-4-6-14(3)7-8-15(12,13)17-14/h4-6,12,16H,7-10H2,1-3H3 960.0;1504.0;1420.0;1320.0;1768.0;1392.0;1404.0;1404.0;1604.0;1404.0;1392.0;1244.0;1416.0;1044.0;1880.0;1616.0;1044.0;1880.0;1780.0;1044.0;1680.0;796.0;1060.0;1280.0;1180.0;1080.0;360.0 2 43.0179:[C][C][O];59.0481:[C]([C])([C])[O];79.055:[C][C]=[C][C]([C])[C];81.0702:[C][C]=[C][C]([C])[C];93.0707:[C][C]=[C][C]([C])[C][C];95.0492:[C]([C]=[C])=C([C][O])[C];95.0865:C([C])([C])([C])[C]([C])[C];97.1022:[C]([C])[C]C([C])([C])[C];107.0859:[C]([C])[C]1[C][C]C1([C])[C];111.0827:C([C])([C])([C])C([C])([C])[O];125.0952:[C]([C])([C])[C]([C])O[C]([C])[C];135.08:[C]1[C][C]([C])OC12[C][C][C]2[C];136.1213:[C]([C][C][C])[C]1[C][C]C1([C])[C];137.0939:[C]1[C][C]([C])OC12[C][C][C]2[C];147.1185:[C]([C][C]([C])[C])[C]1[C][C]C1([C])[C];160.1199:[C](=[C])[C]([C])[C][C][C]1[C][C]C1([C])[C];161.0953:[C]=1[C]=[C]C2([C])[C][C][C]([C]([C])[C]1)O2;173.1335:[C][C]=[C][C]([C])[C][C][C]1[C][C]C1([C])[C];174.1391:[C][C]=[C][C]([C])[C][C][C]1[C][C]C1([C])[C];175.1121:[C]=1[C]=[C][C]([C])O[C]2[C]([C]C2([C])[C])[C]1;175.1487:[C][C]=[C][C]([C])[C][C][C]1[C][C]C1([C])[C];177.1282:[C](=[C])C1([C])[C][C]C2([C][C]C2([C])[C])O1;193.1595:[C][C]=[C]C1([C])[C][C]C2([C][C]C2([C])[C])O1;199.1477:[C]=1[C]=[C][C]([C])[C][C][C]2[C]([C]C2([C])[C])C1[C];200.1528:[C]=1[C]=[C][C]([C])[C][C][C]2[C]([C]C2([C])[C])C1[C];201.1633:[C]=1[C]=[C][C]([C])[C][C][C]2[C]([C]C2([C])[C])C1[C];217.1594:[C]=1[C]=[C]C2([C])[C][C]C3([C]([C]C3([C])[C])C1[C])O2 234.161979944 CNP0211428 C15H22O2 43.0179:[C2H3O]+;59.0481:[C3H5O+H]+H+;79.055:[C6H8-H]+;81.0702:[C6H8]+H+;93.0707:[C7H10-H]+;95.0492:[C6H7O]+;95.0865:[C7H11]+;97.1022:[C7H12]+H+;107.0859:[C8H13-2H]+;111.0827:[C7H11O]+;125.0952:[C8H13O]+;135.08:[C9H13O-2H]+;136.1213:[C10H16]+;137.0939:[C9H13O]+;147.1185:[C11H17-2H]+;160.1199:[C12H18-2H]+;161.0953:[C11H13O]+;173.1335:[C13H19-2H]+;174.1391:[C13H19-H]+;175.1121:[C12H15O]+;175.1487:[C13H19]+;177.1282:[C12H18O-H]+;193.1595:[C13H19O+H]+H+;199.1477:[C15H21-2H]+;200.1528:[C15H21-H]+;201.1633:[C15H21]+;217.1594:[C15H20O]+H+ UHFFFAOYSA RWVYJGDLHSWPSM 316.20926542421046 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;107.0859_233.1;111.0827_32.6;125.0952_73.3;135.08_34.6;136.1213_32.0;137.0939_28.6;147.1185_44.0;160.1199_159.8;161.0953_32.6;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 27 63 722 722_CNP0211428 0.7203815615242236 0.4303675351160038 InChI=1S/C15H22O2/c1-13(2)8-9-10(12(13)17)14(3)6-5-7-15(14,4)11(9)16/h12,17H,5-8H2,1-4H3 1656.0;1144.0;1244.0;1044.0;1156.0;1056.0;1056.0;1044.0;796.0;696.0;1492.0;1392.0;1539.0;696.0;696.0;1539.0;1439.0;1144.0;1392.0;1639.0;1539.0;1439.0;796.0;1056.0;1256.0;1144.0;1203.0;1103.0;1103.0;360.0 2 43.0179:[C]([C])[O];59.0481:[C]([C])[C][O];79.055:[C]1[C][C][C]([C])[C]1;81.0702:[C]1[C][C][C]([C])[C]1;91.0546:[C]=1[C]C([C])([C])[C][C]1;92.0576:[C]=1[C]C([C])([C])[C][C]1;93.0707:[C]=1[C]C([C])([C])[C][C]1;95.0492:[C]=1[C][C]([C])[C]([C]1)[O];95.0865:[C]1[C][C][C]([C])[C]1[C];97.1022:[C]1[C][C][C]([C])[C]1[C];105.0445:[C]1=[C]C([C]([C])[C]1[C])=O;106.0406:[C]1=[C]C([C]([C])[C]1[C])=O;107.0859:[C]1[C][C]C([C])([C])[C]1[C];111.0827:[C]=1[C]C([C])([C])[C]([C]1)[O];125.0952:[C]1[C][C]C([C])([C]=O)[C]1[C];131.0851:[C]1[C][C]C2([C])[C][C]=[C]C12[C];133.1007:[C]1[C][C]C2([C])[C][C]=[C]C12[C];135.08:[C]1[C][C]C2([C])C([C]=[C][C]12)=O;137.0939:C(=[C])([C](C([C])([C])[C])[O])[C][C];144.0913:[C]1[C][C]C2([C])[C]C([C])=[C]C12[C];145.1008:[C]1[C][C]C2([C])[C]C([C])=[C]C12[C];147.1185:[C]1[C][C]C2([C])[C]C([C])=[C]C12[C];161.0953:[C]1[C][C]C2([C])C(C([C])=[C]C12[C])=O;175.1121:C=12[C]C([C])([C])[C]C1[C]([C])[C]([C])C2=O;177.1282:C=12[C]C([C])([C])[C]C1[C]([C])[C]([C])C2=O;193.1595:[C]1[C][C][C]([C])C1([C])C2=[C][C][C]([C])[C]2[O];199.1477:[C]1[C][C]C2([C])[C]C=3[C]C([C])([C])[C]C3C12[C];200.1528:[C]1[C][C]C2([C])[C]C=3[C]C([C])([C])[C]C3C12[C];201.1633:[C]1[C][C]C2([C])[C]C=3[C]C([C])([C])[C]C3C12[C];217.1594:[C]1[C][C]C2([C])C(C=3[C]C([C])([C])[C]C3C12[C])=O 234.161979944 CNP0171867 C15H22O2 43.0179:[C2H2O]+H+;59.0481:[C3H5O+H]+H+;79.055:[C6H9-2H]+;81.0702:[C6H9]+;91.0546:[C7H8-H]+;92.0576:[C7H8]+;93.0707:[C7H8]+H+;95.0492:[C6H7O]+;95.0865:[C7H12-H]+;97.1022:[C7H12]+H+;105.0445:[C7H6O-H]+;106.0406:[C7H6O]+;107.0859:[C8H12-H]+;111.0827:[C7H10O]+H+;125.0952:[C8H12O]+H+;131.0851:[C10H12-H]+;133.1007:[C10H12]+H+;135.08:[C9H9O+H]+H+;137.0939:[C9H13O]+;144.0913:[C11H14-2H]+;145.1008:[C11H14-H]+;147.1185:[C11H14]+H+;161.0953:[C11H14O-H]+;175.1121:[C12H14O]+H+;177.1282:[C12H14O+2H]+H+;193.1595:[C13H19O+H]+H+;199.1477:[C15H20-H]+;200.1528:[C15H20]+;201.1633:[C15H20]+H+;217.1594:[C15H20O]+H+ UHFFFAOYSA VPYSTMZLNKAVRU 315.48307752772223 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0445_28.6;106.0406_27.3;107.0859_233.1;111.0827_32.6;125.0952_73.3;131.0851_93.2;133.1007_126.5;135.08_34.6;137.0939_28.6;144.0913_39.3;145.1008_36.6;147.1185_44.0;161.0953_32.6;175.1121_36.0;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 30 63 722 722_CNP0171867 0.7196278314197534 0.4299203778969622 InChI=1S/C15H22O2/c1-6-13-9(4)14-12(10(5)17-13)7-11(8(2)3)15(14)16/h6,8,10-14H,1,4,7H2,2-3,5H3 808.0;1144.0;1056.0;1156.0;1044.0;1492.0;1392.0;1244.0;1144.0;1539.0;696.0;1516.0;1416.0;1392.0;696.0;1516.0;796.0;1451.0;696.0;1651.0;1244.0;1551.0;1451.0;1056.0;1451.0;808.0;1044.0;1663.0;1563.0;820.0 2 43.0179:[C]([C])[O];59.0481:[C]([C])O[C];79.055:[C](=[C])[C]C(=[C])[C];81.0702:[C](=[C])[C]C(=[C])[C];95.0492:[C](=[C])[C]([C]=[C])O[C];95.0865:[C]([C])([C])[C][C][C][C];97.1022:[C]([C])([C])[C][C][C][C];105.0445:[C](=[C])[C]1[C][C][C]C1=O;106.0406:[C](=[C])[C]1[C][C][C]C1=O;107.0859:[C]([C])([C])[C]1[C][C][C][C]1;111.0827:[C](=[C])[C]([C]=[C])O[C][C];119.0852:[C](=[C])[C]C(=[C])[C][C][C][C];121.1013:[C](=[C])[C]C(=[C])[C][C][C][C];123.1178:[C]([C])([C])[C][C][C][C][C]=[C];125.0952:[C]([C])([C])[C]1[C][C][C]C1=O;133.1007:[C](=[C])[C]C(=[C])[C][C]([C])[C][C];135.08:[C](=[C])[C]1C(=[C])[C][C][C]([C])O1;136.1213:[C]([C])([C])[C]1[C][C]([C][C])[C][C]1;137.0939:[C](=[C])[C]1C(=[C])[C][C][C]([C])O1;160.1199:[C]([C])([C])[C]1[C][C]([C][C])[C]([C]=[C])[C]1;161.0953:[C](=[C])[C]1C(=[C])[C][C]([C][C])[C]([C])O1;173.1335:[C](=[C])[C]C(=[C])[C]1[C][C][C]([C]([C])[C])[C]1;174.1391:[C](=[C])[C]C(=[C])[C]1[C][C][C]([C]([C])[C])[C]1;175.1121:[C](=[C])[C]C(=[C])[C]1[C][C][C]([C][C])C1=O;175.1487:[C](=[C])[C]C(=[C])[C]1[C][C][C]([C]([C])[C])[C]1;177.1282:[C]([C])([C])[C]1[C][C]([C][C])[C]([C]=[C])C1=O;193.1595:[C](=[C])[C]([C]=[C])O[C]([C])[C][C][C][C]([C])[C];200.1528:[C](=[C])[C]C(=[C])[C]1[C]([C][C]([C]([C])[C])[C]1)[C][C];201.1633:[C](=[C])[C]C(=[C])[C]1[C]([C][C]([C]([C])[C])[C]1)[C][C];217.1594:[C](=[C])[C]C(=[C])[C]1[C]([C][C]([C]([C])[C])C1=O)[C][C] 234.161979944 CNP0242548 C15H22O2 43.0179:[C2H4O-H]+;59.0481:[C3H5O+H]+H+;79.055:[C6H7]+;81.0702:[C6H7+H]+H+;95.0492:[C6H7O]+;95.0865:[C7H12-H]+;97.1022:[C7H12]+H+;105.0445:[C7H7O-2H]+;106.0406:[C7H7O-H]+;107.0859:[C8H12-H]+;111.0827:[C7H10O]+H+;119.0852:[C9H12-H]+;121.1013:[C9H12]+H+;123.1178:[C9H14]+H+;125.0952:[C8H12O]+H+;133.1007:[C10H14-H]+;135.08:[C9H12O-H]+;136.1213:[C10H16]+;137.0939:[C9H12O]+H+;160.1199:[C12H18-2H]+;161.0953:[C11H15O-2H]+;173.1335:[C13H18-H]+;174.1391:[C13H18]+;175.1121:[C12H15O]+;175.1487:[C13H18]+H+;177.1282:[C12H18O-H]+;193.1595:[C13H21O]+;200.1528:[C15H22-2H]+;201.1633:[C15H22-H]+;217.1594:[C15H22O-H]+ UHFFFAOYSA OINXAOWZYHLIMO 315.1552866882855 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0445_28.6;106.0406_27.3;107.0859_233.1;111.0827_32.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;160.1199_159.8;161.0953_32.6;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;200.1528_32.0;201.1633_30.0;217.1594_50.0 30 63 722 722_CNP0242548 0.7199918780798212 0.4288368561838973 InChI=1S/C15H22O2/c1-8-11(16)12-15(17-12)6-9-5-13(2,3)7-10(9)14(8,15)4/h9-12,16H,1,5-7H2,2-4H3 1308.0;1244.0;1044.0;1244.0;1392.0;796.0;696.0;1156.0;1056.0;1392.0;1492.0;1392.0;1392.0;1392.0;1392.0;1492.0;1616.0;1056.0;1504.0;1056.0;1404.0;796.0;1256.0;1280.0;1180.0;1080.0;360.0 2 43.0179:[C]([C])[O];79.055:[C]1[C][C]([C])[C][C]1;81.0702:[C]1[C][C]([C])[C][C]1;93.0707:[C]1([C][C]([C])[C][C]1)[C];95.0492:[C](=[C])[C]([C])[C]1[C]O1;95.0865:[C]1[C]C([C])([C])[C][C]1;97.1022:[C]1[C]C([C])([C])[C][C]1;105.0445:C1(=[C])[C][C]2[C]([C]1[C])O2;106.0406:C1(=[C])[C][C]2[C]([C]1[C])O2;111.0827:C(=[C])([C][O])[C]([C])[C][C];121.1013:[C](=[C])[C]([C])[C][C][C]([C])[C];123.1178:[C]([C]C([C])([C])[C])([C])[C][C];125.0952:[C]([C][C]([C])[C])[C][C]1[C]O1;135.08:[C](=[C])C1([C])[C][C][C]C21[C]O2;136.1213:[C](=[C])[C]([C])[C][C]C([C])([C])[C];137.0939:[C]([C]C([C])([C])[C])[C][C]1[C]O1;160.1199:[C]12[C]C([C])([C])[C][C]1[C]([C])[C]([C]2)[C];161.0953:C1(=[C])[C][C]2C3([C][C][C]([C])C13[C])O2;174.1391:[C](=[C])C1([C])[C]([C]C([C])([C])[C])[C][C][C]1;175.1121:C1(=[C])[C][C]2C3([C][C]([C])[C]([C])C13[C])O2;175.1487:[C](=[C])C1([C])[C]([C]C([C])([C])[C])[C][C][C]1;177.1282:[C]12[C]C([C])([C])[C][C]1[C]([C])C3([C]2)[C]O3;193.1595:[C]12[C]C([C])([C])[C][C]1[C]([C])C3([C]2)[C]([C])O3;199.1477:C1(=[C])[C][C][C]2[C][C]3[C]C([C])([C])[C][C]3C12[C];200.1528:C1(=[C])[C][C][C]2[C][C]3[C]C([C])([C])[C][C]3C12[C];201.1633:C1(=[C])[C][C][C]2[C][C]3[C]C([C])([C])[C][C]3C12[C];217.1594:C1(=[C])[C][C]2C3([C][C]4[C]C([C])([C])[C][C]4C13[C])O2 234.161979944 CNP0145068 C15H22O2 43.0179:[C2H2O]+H+;79.055:[C6H9-2H]+;81.0702:[C6H9]+;93.0707:[C7H11-2H]+;95.0492:[C6H6O]+H+;95.0865:[C7H12-H]+;97.1022:[C7H12]+H+;105.0445:[C7H6O-H]+;106.0406:[C7H6O]+;111.0827:[C7H10O]+H+;121.1013:[C9H14-H]+;123.1178:[C9H15]+;125.0952:[C8H12O]+H+;135.08:[C9H10O]+H+;136.1213:[C10H16]+;137.0939:[C9H14O-H]+;160.1199:[C12H18-2H]+;161.0953:[C11H12O]+H+;174.1391:[C13H19-H]+;175.1121:[C12H14O]+H+;175.1487:[C13H19]+;177.1282:[C12H18O-H]+;193.1595:[C13H18O+2H]+H+;199.1477:[C15H21-2H]+;200.1528:[C15H21-H]+;201.1633:[C15H21]+;217.1594:[C15H20O]+H+ UHFFFAOYSA QHQAVLXSWRSSCY 314.36100566865963 43.0179_37.3;79.055_58.6;81.0702_35.3;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0445_28.6;106.0406_27.3;111.0827_32.6;121.1013_46.0;123.1178_86.6;125.0952_73.3;135.08_34.6;136.1213_32.0;137.0939_28.6;160.1199_159.8;161.0953_32.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 27 63 722 722_CNP0145068 0.7195147481657377 0.4268206976936167 InChI=1S/C15H22O2/c1-10(2)12-4-5-14(17)15(3)7-6-11(9-16)8-13(12)15/h8-10,12-13H,4-7H2,1-3H3 696.0;1856.0;1656.0;1244.0;1144.0;1044.0;1244.0;1144.0;1308.0;1244.0;1539.0;1144.0;1439.0;796.0;1856.0;1656.0;1144.0;1044.0;1439.0;1044.0;1244.0;1639.0;796.0;1639.0;1091.0;1244.0;796.0;696.0;1686.0;1586.0;843.0 2 43.0179:[C]([C])=O;79.055:[C]([C])[C]([C])[C][C];81.0702:[C]([C])[C]([C])[C][C];91.0546:[C]1[C][C]=[C][C][C]1[C];92.0576:[C]1[C][C]=[C][C][C]1[C];93.0707:[C]1[C][C]=[C][C][C]1[C];95.0492:[C]([C][C][C][C])[C]=O;95.0865:[C]1[C][C]=[C][C][C]1[C];97.1022:[C]([C])([C])[C]([C])[C][C];105.0445:[C]1[C]C(=[C][C][C]1)[C]=O;105.0697:[C]1[C]C(=[C][C][C]1[C])[C];106.0406:[C]1[C]C(=[C][C][C]1)[C]=O;107.0859:[C]1[C]C(=[C][C][C]1[C])[C];111.0827:[C]([C][C][C]([C])[C])[C]=O;121.1013:[C]([C])([C])[C][C]([C])[C]([C])[C];123.1178:[C]([C])([C])[C][C]([C])[C]([C])[C];125.0952:[C]1[C][C][C]C([C])([C])C1=O;135.08:[C]1[C][C]=[C][C]C1([C])C([C])=O;136.1213:[C]1[C][C]([C]([C])[C])[C][C]([C])[C]1;137.0939:[C]1[C][C]([C][C])[C][C]([C])C1=O;147.1185:[C]1[C][C]=[C][C]([C][C]([C])[C])[C]1[C];160.1199:[C]1[C]C(=[C][C]([C][C]([C])[C])[C]1[C])[C];161.0953:[C]1[C][C][C]2[C]=[C][C][C]C2([C])C1=O;174.1391:[C]1[C]C(=[C][C]([C]([C])[C]([C])[C])[C]1[C])[C];175.1121:[C]1[C][C][C]2[C]=C([C][C]C2([C])C1=O)[C];175.1487:[C][C][C]([C]([C])[C])[C]1[C]=[C][C][C][C]1[C];177.1282:[C]1[C]C(=[C][C]([C][C]([C])[C])[C]1[C])[C]=O;193.1595:[C]1[C]C(=[C][C]([C]([C])[C]([C])[C])[C]1[C])[C]=O;200.1528:[C]1[C][C]([C]([C])[C])[C]2[C]=C([C][C]C2([C])[C]1)[C];201.1633:[C]1[C][C]([C]([C])[C])[C]2[C]=C([C][C]C2([C])[C]1)[C];217.1594:[C]1[C][C]([C]([C])[C])[C]2[C]=C([C][C]C2([C])C1=O)[C] 234.161979944 CNP0104375 C15H22O2 43.0179:[C2H2O]+H+;79.055:[C6H9-2H]+;81.0702:[C6H9]+;91.0546:[C7H9-2H]+;92.0576:[C7H9-H]+;93.0707:[C7H9]+;95.0492:[C6H9O-2H]+;95.0865:[C7H9+H]+H+;97.1022:[C7H12]+H+;105.0445:[C7H7O-2H]+;105.0697:[C8H10-H]+;106.0406:[C7H7O-H]+;107.0859:[C8H10]+H+;111.0827:[C7H12O-H]+;121.1013:[C9H15-2H]+;123.1178:[C9H15]+;125.0952:[C8H11O+H]+H+;135.08:[C9H11O]+;136.1213:[C10H16]+;137.0939:[C9H13O]+;147.1185:[C11H17-2H]+;160.1199:[C12H18-2H]+;161.0953:[C11H14O-H]+;174.1391:[C13H20-2H]+;175.1121:[C12H15O]+;175.1487:[C13H21-2H]+;177.1282:[C12H18O-H]+;193.1595:[C13H20O]+H+;200.1528:[C15H22-2H]+;201.1633:[C15H22-H]+;217.1594:[C15H22O-H]+ UHFFFAOYSA VKUYCCPIQATDME 312.88305058748483 43.0179_37.3;79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0445_28.6;105.0697_93.2;106.0406_27.3;107.0859_233.1;111.0827_32.6;121.1013_46.0;123.1178_86.6;125.0952_73.3;135.08_34.6;136.1213_32.0;137.0939_28.6;147.1185_44.0;160.1199_159.8;161.0953_32.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;200.1528_32.0;201.1633_30.0;217.1594_50.0 31 63 722 722_CNP0104375 0.717320003274926 0.4264581146242289 InChI=1S/C15H22O2/c1-9-5-4-6-11-7-13-12(8-15(9,11)3)10(2)14(16)17-13/h9,11,13H,4-8H2,1-3H3 1404.0;1492.0;1392.0;1244.0;1416.0;1044.0;1144.0;1616.0;1244.0;1616.0;1868.0;1244.0;796.0;1504.0;1868.0;1504.0;1392.0;1404.0;1420.0;1604.0;1516.0;1256.0;1156.0;1516.0;1056.0;1416.0;1156.0;1663.0;1563.0;820.0 2 43.0179:[C]([C])[O];79.055:[C]([C])=[C][C][C][C];81.0702:[C]([C])=[C][C][C][C];93.0707:[C]1[C][C][C][C]([C])[C]1;95.0492:C([C])(=[C][C][C])[C]=O;95.0865:[C]1[C][C][C][C]([C])[C]1;97.1022:[C]1[C][C][C][C]([C])[C]1;106.0406:C([C])(=C([C])[C][C])[C]=O;107.0859:[C]1[C][C][C]C([C])([C])[C]1;111.0827:C([C])(=C([C])[C][C])[C]=O;119.0852:[C]([C])C1([C])[C][C][C][C][C]1;121.1013:[C]1[C][C][C]([C])C([C])([C])[C]1;123.1178:[C]1[C][C][C]C([C])([C])[C]1[C];125.0952:[C]([C][C][C][C][C][O])[C][C];133.1007:[C]([C])([C])C1([C])[C][C][C][C][C]1;135.08:[C]([C])[C]([C])[C][C]=C([C])[C]=O;136.1213:[C]([C])[C]([C])[C]([C])[C][C]=[C][C];137.0939:[C]([C])[C]([C])[C][C]=C([C])[C]=O;147.1185:[C]1[C][C][C]2[C][C][C][C]C2([C])[C]1;160.1199:[C]([C])([C])C1([C])[C]C(=[C][C])[C][C][C]1;161.0953:C([C])(=C1[C][C]([C])[C]([C])[C][C]1)[C]=O;173.1335:[C]1[C][C][C]2[C][C]C([C]C2([C])[C]1)=[C][C];174.1391:[C]1[C][C][C]2[C][C]C([C]C2([C])[C]1)=[C][C];175.1121:[C]([C])[C]1[C][C]C([C][C]1[C])=C([C])[C]=O;175.1487:[C]1[C][C][C]2[C][C]C([C]C2([C])[C]1)=[C][C];177.1282:[C]([C])[C]1[C][C]C([C][C]1[C])=C([C])[C]=O;193.1595:[C]1[C][C][C]2[C][C](C([C]C2([C])[C]1)=[C][C])[O];200.1528:[C]1[C][C][C]2[C][C]C([C]C2([C])[C]1[C])=C([C])[C];201.1633:[C]1[C][C][C]2[C][C]C([C]C2([C])[C]1[C])=C([C])[C];217.1594:[C]1[C][C][C]2[C][C]C([C]C2([C])[C]1[C])=C([C])[C]=O 234.161979944 CNP0256309 C15H22O2 43.0179:[C2H3O]+;79.055:[C6H8-H]+;81.0702:[C6H8]+H+;93.0707:[C7H11-2H]+;95.0492:[C6H6O]+H+;95.0865:[C7H11]+;97.1022:[C7H11+H]+H+;106.0406:[C7H8O-2H]+;107.0859:[C8H13-2H]+;111.0827:[C7H8O+2H]+H+;119.0852:[C9H13-2H]+;121.1013:[C9H15-2H]+;123.1178:[C9H16-H]+;125.0952:[C8H14O-H]+;133.1007:[C10H15-2H]+;135.08:[C9H12O-H]+;136.1213:[C10H16]+;137.0939:[C9H12O]+H+;147.1185:[C11H16-H]+;160.1199:[C12H18-2H]+;161.0953:[C11H14O-H]+;173.1335:[C13H19-2H]+;174.1391:[C13H19-H]+;175.1121:[C12H16O-H]+;175.1487:[C13H19]+;177.1282:[C12H16O]+H+;193.1595:[C13H19O+H]+H+;200.1528:[C15H22-2H]+;201.1633:[C15H22-H]+;217.1594:[C15H22O-H]+ UHFFFAOYSA AEQDXSFIHGWHDV 312.61725725212307 43.0179_37.3;79.055_58.6;81.0702_35.3;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;106.0406_27.3;107.0859_233.1;111.0827_32.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;147.1185_44.0;160.1199_159.8;161.0953_32.6;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;200.1528_32.0;201.1633_30.0;217.1594_50.0 30 63 722 722_CNP0256309 0.718050113421812 0.4261764639452494 InChI=1S/C15H22O2/c1-8-10-4-5-14(2)6-9-7-15(9,3)12(14)11(10)17-13(8)16/h8-12H,4-7H2,1-3H3 1156.0;1651.0;1504.0;1392.0;1244.0;1144.0;1044.0;1504.0;1144.0;1392.0;1244.0;796.0;1404.0;1244.0;796.0;696.0;1404.0;696.0;1404.0;1256.0;1056.0;1256.0;1256.0;1156.0;1056.0;808.0;1156.0;1663.0;1563.0;820.0 2 43.0179:[C]([C])=O;59.0481:[C]([C])[C][O];79.055:[C]1[C]C1([C])[C][C];81.0702:[C]1([C])[C]C1([C])[C];91.0546:[C]12[C][C][C]C2([C])[C]1;92.0576:[C]12[C][C][C]C2([C])[C]1;93.0707:[C]12[C][C][C]C2([C])[C]1;95.0492:[C]1[C]C1([C])[C][C][O];95.0865:[C]12[C][C][C]C2([C])[C]1;97.1022:[C]([C])[C]([C])[C][C][C];105.0697:[C]12[C][C]([C])[C]C2([C])[C]1;107.0859:[C]12[C][C]([C])[C]C2([C])[C]1;111.0827:[C]1([C])[C]C1([C])[C][C][O];119.0852:[C]([C])[C]1[C][C]2[C]C2([C])[C]1;121.1013:[C]12[C]C([C])([C])[C]C2([C])[C]1;123.1178:[C]12[C]C([C])([C])[C]C2([C])[C]1;125.0952:[C]([C][C][C]([C])[C]=O)[C][C];136.1213:[C]([C])C1([C])[C][C]2[C]C2([C])[C]1;137.0939:[C]1[C]C1([C])[C]([C][O])[C]([C])[C];145.1008:[C]1[C][C][C][C]2[C]1[C][C]3[C]C32[C];147.1185:[C]1[C][C][C][C]2[C]1[C][C]3[C]C32[C];161.0953:[C]1[C][C][C]([C]2[C]1[C][C]3[C]C32[C])[O];173.1335:[C]1[C][C]([C])[C][C]2C1([C])[C][C]3[C]C32[C];174.1391:[C]1[C][C]([C])[C][C]2C1([C])[C][C]3[C]C32[C];175.1487:[C]1[C][C]([C])[C][C]2C1([C])[C][C]3[C]C32[C];177.1282:[C]1[C][C][C]([C]2C1([C])[C][C]3[C]C32[C])[O];193.1595:[C]1[C][C]([C])[C]([C]2C1([C])[C][C]3[C]C32[C])[O];200.1528:[C]1[C][C]([C]([C])[C])[C][C]2C1([C])[C][C]3[C]C32[C];201.1633:[C]1[C][C]([C]([C])[C])[C][C]2C1([C])[C][C]3[C]C32[C];217.1594:[C]1[C][C]([C]([C])[C]=O)[C][C]2C1([C])[C][C]3[C]C32[C] 234.161979944 CNP0419738 C15H22O2 43.0179:[C2HO+H]+H+;59.0481:[C3H4O+2H]+H+;79.055:[C6H8-H]+;81.0702:[C6H9]+;91.0546:[C7H9-2H]+;92.0576:[C7H9-H]+;93.0707:[C7H9]+;95.0492:[C6H8O-H]+;95.0865:[C7H9+H]+H+;97.1022:[C7H12]+H+;105.0697:[C8H11-2H]+;107.0859:[C8H12-H]+;111.0827:[C7H10O]+H+;119.0852:[C9H13-2H]+;121.1013:[C9H14-H]+;123.1178:[C9H14]+H+;125.0952:[C8H12O]+H+;136.1213:[C10H16]+;137.0939:[C9H13O]+;145.1008:[C11H15-2H]+;147.1185:[C11H15]+;161.0953:[C11H15O-2H]+;173.1335:[C13H19-2H]+;174.1391:[C13H19-H]+;175.1487:[C13H19]+;177.1282:[C12H18O-H]+;193.1595:[C13H19O+H]+H+;200.1528:[C15H22-2H]+;201.1633:[C15H22-H]+;217.1594:[C15H22O-H]+ UHFFFAOYSA DXIBNMIMMBDQQP 312.410791810978 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0697_93.2;107.0859_233.1;111.0827_32.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;136.1213_32.0;137.0939_28.6;145.1008_36.6;147.1185_44.0;161.0953_32.6;173.1335_38.6;174.1391_57.9;175.1487_173.2;177.1282_73.3;193.1595_27.3;200.1528_32.0;201.1633_30.0;217.1594_50.0 30 63 722 722_CNP0419738 0.7169334424316932 0.4261280411219898 InChI=1S/C15H22O2/c1-3-5-7-8-9-11-13-15(17)14(16)12-10-6-4-2/h2,5-7,9-11,14-17H,3,8,12-13H2,1H3 796.0;1060.0;796.0;696.0;896.0;796.0;348.0;348.0;448.0;908.0;808.0;696.0;808.0;708.0;908.0;696.0;972.0;1172.0;708.0;972.0;1072.0;808.0;720.0;820.0;920.0;360.0 2 43.0179:[C]([C])[O];59.0481:[C]([C])[C][O];79.055:[C]([C])=[C][C][C]=[C];81.0702:[C]([C])=[C][C][C]=[C];92.0576:[C]([C])=[C][C][C]=[C][C];93.0707:[C]([C])=[C][C][C]=[C][C];95.0492:C(#[C])[C]=[C][C][C][O];95.0865:[C]([C])[C]=[C][C][C]=[C];97.1022:[C]([C])[C]=[C][C][C]=[C];105.0445:C(#[C])[C]=[C][C][C][C][O];106.0406:C(#[C])[C]=[C][C][C][C][O];111.0827:[C](=[C])[C][C]=[C][C][C][O];119.0852:[C]([C])[C]=[C][C][C]=[C][C][C];121.1013:[C]([C])[C]=[C][C][C]=[C][C][C];123.1178:[C]([C])[C]=[C][C][C]=[C][C][C];125.0952:[C]([C])=[C][C][C]=[C][C][C][O];135.08:C(#[C])[C]=[C][C][C][C]([C][C])[O];137.0939:C(#[C])[C]=[C][C][C][C]([C][C])[O];161.0953:C(#[C])[C]=[C][C][C][C]([C][C]=[C][C])[O];175.1121:C(#[C])[C]=[C][C][C][C]([C][C]=[C][C][C])[O];177.1282:[C]([C])[C]=[C][C][C]=[C][C][C]([C][C][C])[O];193.1595:[C]([C])[C]=[C][C][C]=[C][C][C]([C][C][C]=[C])[O];199.1477:[C]([C])[C]=[C][C][C]=[C][C][C][C][C][C]=[C]C#[C];200.1528:[C]([C])[C]=[C][C][C]=[C][C][C][C][C][C]=[C]C#[C];201.1633:[C]([C])[C]=[C][C][C]=[C][C][C][C][C][C]=[C]C#[C];217.1594:[C]([C])[C]=[C][C][C]=[C][C][C]([C][C][C]=[C]C#[C])[O] 234.161979944 CNP0228444 C15H22O2 43.0179:[C2H4O-H]+;59.0481:[C3H5O+H]+H+;79.055:[C6H8-H]+;81.0702:[C6H8]+H+;92.0576:[C7H10-2H]+;93.0707:[C7H10-H]+;95.0492:[C6H7O]+;95.0865:[C7H11]+;97.1022:[C7H11+H]+H+;105.0445:[C7H7O-2H]+;106.0406:[C7H7O-H]+;111.0827:[C7H10O]+H+;119.0852:[C9H12-H]+;121.1013:[C9H12]+H+;123.1178:[C9H12+2H]+H+;125.0952:[C8H12O]+H+;135.08:[C9H10O]+H+;137.0939:[C9H10O+2H]+H+;161.0953:[C11H13O]+;175.1121:[C12H14O]+H+;177.1282:[C12H18O-H]+;193.1595:[C13H19O+H]+H+;199.1477:[C15H18]+H+;200.1528:[C15H18+H]+H+;201.1633:[C15H18+2H]+H+;217.1594:[C15H20O]+H+ UHFFFAOYSA IAEFGPNTEIJHNJ 312.3752952178152 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0445_28.6;106.0406_27.3;111.0827_32.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;135.08_34.6;137.0939_28.6;161.0953_32.6;175.1121_36.0;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 26 63 722 722_CNP0228444 0.716942679146536 0.4247783335988662 InChI=1S/C15H22O2/c1-12(2)9-15(16)10-13(3)5-4-6-14-7-8-17-11-14/h5,7-8,11-12H,4,6,9-10H2,1-3H3 696.0;896.0;1672.0;796.0;1772.0;1672.0;1572.0;348.0;1572.0;1772.0;1772.0;1572.0;696.0;2034.0;1803.0;1291.0;1091.0;696.0;2034.0;1834.0;348.0;1191.0;448.0;1091.0;2167.0;1091.0;2067.0;1191.0;1224.0;2429.0;2329.0;843.0 2 43.0179:[C]([C])=O;59.0481:C([C])([C])=O;79.055:[C]([C][C][c])=[C][C];81.0702:[C]([C][C])=C([C])[C];91.0546:[C]([C][C][c][c])=[C][C];92.0576:[C]([C][C][c][c])=[C][C];93.0707:[C]([C][C][c][c])=[C][C];95.0492:[C]([C])c1[c][c]o[c]1;95.0865:[C]([C][C][c])=C([C])[C];97.1022:[C]([C][C][c])=C([C])[C];105.0697:[C]([C][C][c][c])=C([C])[C];107.0859:[C]([C][C][c][c])=C([C])[C];111.0827:[C]([C])=C([C])[C]C([C])=O;117.0696:[C]([C][C]c([c][c])[c])=[C][C];119.0852:[C]([C][C]c([c])[c])=C([C])[C];121.1013:[C]([C])([C])[C][C][C]C([C])=[C];123.1178:[C]([C])([C])[C][C][C]C([C])=[C];125.0952:[C]([C])[C]C([C]C([C])=[C])=O;131.0851:[C]([C][C]c([c][c])[c])=C([C])[C];133.1007:[C]([C][C]c([c][c])[c])=C([C])[C];135.08:[C]([C][C]c1[c][c]o[c]1)=[C][C];136.1213:[C]([C])=C([C])[C][C][C][C]([C])[C];137.0939:[C]([C][C]c1[c][c]o[c]1)=[C][C];161.0953:[C]([C][C]c1[c][c]o[c]1)=C([C])[C][C];174.1391:[C]([C][C][c][c])=C([C])[C][C][C][C]([C])[C];175.1121:[C]([C][C]c1[c][c]o[c]1)=C([C])[C][C][C];175.1487:[C]([C][C][c][c])=C([C])[C][C][C][C]([C])[C];177.1282:[C]([C][C]c1[c][c]o[c]1)=C([C])[C][C][C];193.1595:[C]([C][C][c][c])=C([C])[C]C([C][C]([C])[C])=O;200.1528:[C]([C][C]c([c][c])[c])=C([C])[C][C][C][C]([C])[C];201.1633:[C]([C][C]c([c][c])[c])=C([C])[C][C][C][C]([C])[C];217.1594:[C]([C][C]c1[c][c]o[c]1)=C([C])[C][C][C][C]([C])[C] 234.161979944 CNP0242091 C15H22O2 43.0179:[C2H2O]+H+;59.0481:[C3H4O+2H]+H+;79.055:[C6H8-H]+;81.0702:[C6H10-H]+;91.0546:[C7H9-2H]+;92.0576:[C7H9-H]+;93.0707:[C7H9]+;95.0492:[C6H7O]+;95.0865:[C7H10]+H+;97.1022:[C7H10+2H]+H+;105.0697:[C8H11-2H]+;107.0859:[C8H11]+;111.0827:[C7H10O]+H+;117.0696:[C9H11-2H]+;119.0852:[C9H12-H]+;121.1013:[C9H15-2H]+;123.1178:[C9H15]+;125.0952:[C8H12O]+H+;131.0851:[C10H13-2H]+;133.1007:[C10H13]+;135.08:[C9H11O]+;136.1213:[C10H17-H]+;137.0939:[C9H11O+H]+H+;161.0953:[C11H13O]+;174.1391:[C13H20-2H]+;175.1121:[C12H15O]+;175.1487:[C13H20-H]+;177.1282:[C12H15O+H]+H+;193.1595:[C13H20O]+H+;200.1528:[C15H22-2H]+;201.1633:[C15H22-H]+;217.1594:[C15H22O-H]+ UHFFFAOYSA ILWBIDIEAHLKTC 311.38588535667736 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0697_93.2;107.0859_233.1;111.0827_32.6;117.0696_86.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;131.0851_93.2;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;161.0953_32.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;200.1528_32.0;201.1633_30.0;217.1594_50.0 32 63 722 722_CNP0242091 0.7258871658478083 0.4194933511914367 InChI=1S/C15H22O2/c1-8-10(16)7-9-13-12(8)15(9,4)6-5-11(17)14(13,2)3/h8-9,12-13H,5-7H2,1-4H3 696.0;1492.0;1392.0;1592.0;1492.0;1492.0;1392.0;1392.0;1592.0;1492.0;1392.0;1539.0;1439.0;1392.0;1392.0;1539.0;796.0;1392.0;696.0;1539.0;1639.0;1244.0;1639.0;1244.0;1539.0;796.0;696.0;1686.0;1586.0;843.0 2 43.0179:[C]([C])=O;79.055:[C]1([C])[C][C][C]1[C];81.0702:[C]1([C])[C][C][C]1[C];92.0576:[C]([C])[C]1[C][C][C]1[C];93.0707:[C]([C])[C]1[C][C][C]1[C];95.0492:[C]([C][C]=O)[C]([C])[C];95.0865:[C]([C])[C]1[C][C][C]1[C];97.1022:[C]([C])[C]([C])[C][C][C];106.0406:[C]1([C][C]=O)[C][C][C]1[C];107.0859:[C]1([C][C]([C])[C]1)[C]([C])[C];111.0827:C([C])(C([C])([C])[C][C])=O;119.0852:[C]1([C])[C][C][C]2[C][C]1[C]2[C];121.1013:[C]1([C])[C][C][C]2[C][C]1[C]2[C];123.1178:[C]([C])C1([C])[C][C][C]1[C][C];125.0952:[C]([C])(C([C])=O)[C][C]([C])[C];133.1007:[C]1([C])[C][C][C]2[C][C]1C2([C])[C];135.08:[C]1([C])C([C][C]2[C][C]1[C]2[C])=O;136.1213:[C]([C])[C]1[C]([C][C]1[C])[C]([C])[C];137.0939:[C]1([C])C([C][C]2[C][C]1[C]2[C])=O;147.1185:[C]1[C][C]C([C])([C])[C]2[C]C1([C])[C]2;160.1199:[C]1[C][C]C([C])([C])[C]2[C]([C])C1([C])[C]2;161.0953:[C]12[C]C([C][C]([C]1[C]([C])[C])[C]2[C])=O;174.1391:[C]1([C])[C][C][C]2[C]([C]1C2([C])[C])[C]([C])[C];175.1121:[C]1[C]C(C([C])([C])[C]2[C]C1([C])[C]2[C])=O;175.1487:[C]1([C])[C][C][C]2[C]([C]1C2([C])[C])[C]([C])[C];177.1282:[C]1[C]C(C([C])([C])[C]2[C]([C])C1([C])[C]2)=O;193.1595:[C]1([C])C([C][C]2[C]([C]1C2([C])[C])[C]([C])[C])=O;200.1528:[C]1[C][C]C([C])([C])[C]2[C]3[C][C][C]([C])[C]2C13[C];201.1633:[C]1[C][C]C([C])([C])[C]2[C]3[C][C][C]([C])[C]2C13[C];217.1594:[C]1[C]C(C([C])([C])[C]2[C]3[C][C][C]([C])[C]2C13[C])=O 234.161979944 CNP0263404 C15H22O2 43.0179:[C2H2O]+H+;79.055:[C6H8-H]+;81.0702:[C6H8]+H+;92.0576:[C7H10-2H]+;93.0707:[C7H10-H]+;95.0492:[C6H8O-H]+;95.0865:[C7H10]+H+;97.1022:[C7H12]+H+;106.0406:[C7H8O-2H]+;107.0859:[C8H12-H]+;111.0827:[C7H10O]+H+;119.0852:[C9H12-H]+;121.1013:[C9H12]+H+;123.1178:[C9H14]+H+;125.0952:[C8H12O]+H+;133.1007:[C10H14-H]+;135.08:[C9H12O-H]+;136.1213:[C10H16]+;137.0939:[C9H12O]+H+;147.1185:[C11H16-H]+;160.1199:[C12H18-2H]+;161.0953:[C11H15O-2H]+;174.1391:[C13H20-2H]+;175.1121:[C12H17O-2H]+;175.1487:[C13H20-H]+;177.1282:[C12H18O-H]+;193.1595:[C13H20O]+H+;200.1528:[C15H22-2H]+;201.1633:[C15H22-H]+;217.1594:[C15H22O-H]+ UHFFFAOYSA PZYLIQGFDJFRCZ 307.51170252797885 43.0179_37.3;79.055_58.6;81.0702_35.3;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;106.0406_27.3;107.0859_233.1;111.0827_32.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;147.1185_44.0;160.1199_159.8;161.0953_32.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;200.1528_32.0;201.1633_30.0;217.1594_50.0 30 63 722 722_CNP0263404 0.7126773592192222 0.4186128103871861 InChI=1S/C15H22O2/c1-8(2)11-6-14(16)9(3)5-12-10(4)15(17)7-13(11)12/h5,8,10-13H,6-7H2,1-4H3 696.0;1539.0;1044.0;1903.0;1803.0;1703.0;796.0;1492.0;1044.0;1492.0;1060.0;1539.0;1439.0;1439.0;960.0;796.0;1392.0;696.0;1539.0;1639.0;1244.0;1639.0;1091.0;1539.0;796.0;696.0;1686.0;1586.0;843.0 2 43.0179:[C]([C])=O;79.055:[C]1([C])[C][C][C][C]1;81.0702:[C]([C])=[C][C][C][C];91.0546:[C]1([C])[C]([C])[C][C][C]1;92.0576:[C]1([C])[C]([C])[C][C][C]1;93.0707:[C]1([C])[C]([C])[C][C][C]1;95.0492:[C]1([C])[C][C][C]C1=O;95.0865:[C]([C])([C])[C][C]([C])[C];97.1022:[C]([C])([C])[C]([C])[C][C];107.0859:[C]([C])=[C][C]([C][C])[C][C];111.0827:[C]1([C])[C]([C])[C][C]C1=O;119.0852:[C]([C])=[C][C]1[C]([C])[C][C][C]1;121.1013:[C]([C])=[C][C]1[C]([C])[C][C][C]1;123.1178:[C]([C])([C])[C][C][C]C([C])=[C];125.0952:[C]([C])([C])[C][C]C([C][C])=O;135.08:[C]([C])=[C][C]1[C]([C])C([C][C]1)=O;136.1213:[C]([C])([C])[C]([C])[C][C][C]=[C][C];137.0939:[C]([C])=[C][C]1[C]([C])C([C][C]1)=O;147.1185:[C]([C])([C])[C]1[C][C]C([C])=[C][C][C]1;160.1199:[C]([C])([C])[C]1[C][C]C([C])=[C][C][C]1[C];161.0953:[C]([C])[C]1[C]C(C([C])=[C][C][C]1[C])=O;174.1391:[C]([C])([C])[C][C]1[C][C][C]([C])[C]1[C]=[C][C];175.1121:C1([C])=[C][C]2[C]([C])C([C][C]2[C][C][C]1)=O;175.1487:[C]([C])([C])[C][C]1[C][C][C]([C])[C]1[C]=[C][C];177.1282:[C]([C])([C])[C]1[C]C(C([C])=[C][C][C]1[C])=O;193.1595:[C]([C])([C])[C][C]1[C]C([C]([C])[C]1[C]=[C][C])=O;200.1528:[C]([C])([C])[C]1[C][C]C([C])=[C][C]2[C]([C])[C][C][C]12;201.1633:[C]([C])([C])[C]1[C][C]C([C])=[C][C]2[C]([C])[C][C][C]12;217.1594:[C]([C])([C])[C]1[C][C]C([C])=[C][C]2[C]([C])C([C][C]12)=O 234.161979944 CNP0333896 C15H22O2 43.0179:[C2H2O]+H+;79.055:[C6H8-H]+;81.0702:[C6H9]+;91.0546:[C7H9-2H]+;92.0576:[C7H9-H]+;93.0707:[C7H9]+;95.0492:[C6H8O-H]+;95.0865:[C7H12-H]+;97.1022:[C7H13]+;107.0859:[C8H12-H]+;111.0827:[C7H9O+H]+H+;119.0852:[C9H12-H]+;121.1013:[C9H12]+H+;123.1178:[C9H14]+H+;125.0952:[C8H13O]+;135.08:[C9H12O-H]+;136.1213:[C10H16]+;137.0939:[C9H12O]+H+;147.1185:[C11H16-H]+;160.1199:[C12H18-2H]+;161.0953:[C11H15O-2H]+;174.1391:[C13H20-2H]+;175.1121:[C12H15O]+;175.1487:[C13H20-H]+;177.1282:[C12H18O-H]+;193.1595:[C13H20O]+H+;200.1528:[C15H22-2H]+;201.1633:[C15H22-H]+;217.1594:[C15H22O-H]+ UHFFFAOYSA ROSDDZANWHTUAA 306.8662176803849 43.0179_37.3;79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;107.0859_233.1;111.0827_32.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;135.08_34.6;136.1213_32.0;137.0939_28.6;147.1185_44.0;160.1199_159.8;161.0953_32.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;200.1528_32.0;201.1633_30.0;217.1594_50.0 29 63 722 722_CNP0333896 0.7136777380326447 0.4130312388290172 InChI=1S/C15H22O2/c1-10-5-6-11-12(9-10)17-13(16)15(3)8-4-7-14(11,15)2/h9,11-12H,4-8H2,1-3H3 1404.0;1604.0;1056.0;1044.0;808.0;1056.0;708.0;696.0;1492.0;708.0;1404.0;1392.0;708.0;1868.0;1604.0;1392.0;1404.0;1504.0;1604.0;1880.0;1256.0;1156.0;1516.0;1056.0;1416.0;1156.0;1663.0;1563.0;820.0 2 43.0179:[C]([C])[O];59.0481:[C]([C])[C][O];79.055:[C]1[C][C]=[C][C][C]1;81.0702:[C]1[C][C][C]([C])[C]1;93.0707:[C]1[C]C([C])=[C][C][C]1;95.0492:[C]1[C][C]=[C][C]([C]1)[O];95.0865:[C]1[C]C([C])=[C][C][C]1;97.1022:[C]1[C][C][C]([C])[C]1[C];107.0859:[C]([C]C([C])=[C])[C][C][C];111.0827:[C]1[C]C([C])=[C][C]([C]1)[O];121.1013:C([C])([C])=[C][C][C]([C])[C][C];123.1178:[C]([C])[C]([C])C([C])([C])[C][C];125.0952:[C]1[C][C]C([C])([C]=O)[C]1[C];133.1007:[C]1[C][C][C]([C])C1([C])[C][C][C];135.08:[C]1[C][C]C([C])([C]=O)C1([C])[C];136.1213:[C]([C]C([C])=[C])[C][C]([C])[C][C];137.0939:[C]1[C][C]C([C])([C]=O)C1([C])[C];147.1185:[C]1[C]C([C])=[C][C][C]1[C]([C])[C][C];160.1199:[C]1[C]C([C])=[C][C][C]1C([C])([C])[C][C];161.0953:[C]1[C][C]C([C])([C]=O)C1([C])[C][C][C];173.1335:[C]1[C][C]=[C][C][C]1C2([C])[C][C][C][C]2[C];174.1391:[C]1[C][C]=[C][C][C]1C2([C])[C][C][C][C]2[C];175.1121:[C]1[C]C([C])=[C][C][C]1[C]([C])[C]([C])[C]=O;175.1487:[C]1[C][C]=[C][C][C]1C2([C])[C][C][C][C]2[C];177.1282:[C]1[C]C([C])=[C][C][C]1[C]([C])[C]([C])[C]=O;193.1595:[C]1[C][C]=[C][C]([C]1C2([C])[C][C][C][C]2[C])[O];200.1528:[C]1[C]C([C])=[C][C][C]1C2([C])[C][C][C]C2([C])[C];201.1633:[C]1[C]C([C])=[C][C][C]1C2([C])[C][C][C]C2([C])[C];217.1594:[C]1[C]C([C])=[C][C][C]1C2([C])[C][C][C]C2([C])[C]=O 234.161979944 CNP0219435 C15H22O2 43.0179:[C2H2O]+H+;59.0481:[C3H4O+2H]+H+;79.055:[C6H7]+;81.0702:[C6H9]+;93.0707:[C7H10-H]+;95.0492:[C6H7O]+;95.0865:[C7H10]+H+;97.1022:[C7H12]+H+;107.0859:[C8H12-H]+;111.0827:[C7H10O]+H+;121.1013:[C9H13]+;123.1178:[C9H15]+;125.0952:[C8H12O]+H+;133.1007:[C10H15-2H]+;135.08:[C9H13O-2H]+;136.1213:[C10H16]+;137.0939:[C9H13O]+;147.1185:[C11H16-H]+;160.1199:[C12H18-2H]+;161.0953:[C11H15O-2H]+;173.1335:[C13H19-2H]+;174.1391:[C13H19-H]+;175.1121:[C12H16O-H]+;175.1487:[C13H19]+;177.1282:[C12H16O]+H+;193.1595:[C13H19O+H]+H+;200.1528:[C15H22-2H]+;201.1633:[C15H22-H]+;217.1594:[C15H22O-H]+ UHFFFAOYSA VCDRKAPIAYGOJF 302.77461868898405 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;107.0859_233.1;111.0827_32.6;121.1013_46.0;123.1178_86.6;125.0952_73.3;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;147.1185_44.0;160.1199_159.8;161.0953_32.6;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;200.1528_32.0;201.1633_30.0;217.1594_50.0 29 63 722 722_CNP0219435 0.7116230946096839 0.408913549224098 InChI=1S/C15H22O2/c1-14-6-9-2-4-12(14)13(16)10-3-5-11(10)15(17,7-9)8-14/h2,4,9-13,16-17H,3,5-8H2,1H3 1392.0;1592.0;1492.0;1392.0;1756.0;1492.0;1492.0;1392.0;1756.0;1492.0;1392.0;1656.0;1756.0;1392.0;1256.0;1056.0;1156.0;1044.0;1144.0;1156.0;1492.0;1392.0;1256.0;720.0;820.0;920.0;360.0 2 43.0179:[C]([C])[O];59.0481:[C][C][C][O];79.055:[C](=[C])[C][C]([C])[C];81.0702:[C](=[C])[C][C]([C])[C];92.0576:[C]([C])[C][C]([C])[C][C];93.0707:[C](=[C])[C]C([C])([C])[C];95.0492:[C](=[C])[C][C]([C][C])[O];95.0865:[C](=[C])[C]C([C])([C])[C];97.1022:[C]([C])([C][C]([C])[C])[C];107.0859:[C]=[C][C]([C][C]([C])[C])[C];111.0827:[C](=[C])[C]([C][O])[C]([C])[C];121.1013:[C]([C])([C]C([C])([C])[C][C])[C];123.1178:[C]([C])([C]C([C])([C])[C][C])[C];125.0952:[C]1[C][C][C]1C([C][C])([C])[O];129.0699:[C]1=[C][C]2[C]C([C])([C][C][C]2)[C]1;131.0851:[C]1=[C][C]2[C]C([C])([C][C][C]2)[C]1;133.1007:[C]1=[C][C]2[C]C([C])([C][C][C]2)[C]1;135.08:[C]1=[C][C]2[C][C]([C][C]([C]2)[O])[C]1;137.0939:[C]1=[C][C]2[C][C]([C][C]([C]2)[O])[C]1;161.0953:[C]1=[C][C]2[C]C([C])([C][C]([C]2)[O])[C]1[C];175.1121:[C]1=[C][C]2[C]C([C])([C]C([C]2)([C][C])[O])[C]1;177.1282:[C]1=[C][C]2[C]C([C])([C]C([C]2)([C][C])[O])[C]1;193.1595:[C]1[C][C]2[C]1C3([C][C][C]C([C])([C]3)[C][C]2)[O];199.1477:[C]1=[C][C]2[C]C3([C])[C][C]([C]2)[C]4[C][C][C]4[C][C]13;200.1528:[C]1=[C][C]2[C]C3([C])[C][C]([C]2)[C]4[C][C][C]4[C][C]13;201.1633:[C]1=[C][C]2[C]C3([C])[C][C]([C]2)[C]4[C][C][C]4[C][C]13;217.1594:[C]1=[C][C]2[C]C3([C])[C]C([C]2)([C]4[C][C][C]4[C][C]13)[O] 234.161979944 CNP0417686 C15H22O2 43.0179:[C2H2O]+H+;59.0481:[C3H4O+2H]+H+;79.055:[C6H8-H]+;81.0702:[C6H8]+H+;92.0576:[C7H9-H]+;93.0707:[C7H10-H]+;95.0492:[C6H8O-H]+;95.0865:[C7H10]+H+;97.1022:[C7H11+H]+H+;107.0859:[C8H12-H]+;111.0827:[C7H10O]+H+;121.1013:[C9H13]+;123.1178:[C9H13+H]+H+;125.0952:[C8H12O]+H+;129.0699:[C10H11-2H]+;131.0851:[C10H11]+;133.1007:[C10H11+H]+H+;135.08:[C9H11O]+;137.0939:[C9H11O+H]+H+;161.0953:[C11H14O-H]+;175.1121:[C12H16O-H]+;177.1282:[C12H16O]+H+;193.1595:[C13H18O+2H]+H+;199.1477:[C15H18]+H+;200.1528:[C15H18+H]+H+;201.1633:[C15H18+2H]+H+;217.1594:[C15H20O]+H+ UHFFFAOYSA QZZDEMFYZNIFCD 299.7561256966777 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;107.0859_233.1;111.0827_32.6;121.1013_46.0;123.1178_86.6;125.0952_73.3;129.0699_133.2;131.0851_93.2;133.1007_126.5;135.08_34.6;137.0939_28.6;161.0953_32.6;175.1121_36.0;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 27 63 722 722_CNP0417686 0.7084584608101328 0.4087058862478328 InChI=1S/C15H22O2/c1-8-10-4-12-14(2,5-9-6-15(9,12)3)7-11(10)17-13(8)16/h8-12H,4-7H2,1-3H3 1156.0;1651.0;1392.0;1244.0;1144.0;1044.0;1504.0;1144.0;1492.0;1244.0;796.0;1416.0;1244.0;796.0;696.0;696.0;1504.0;1256.0;1056.0;1256.0;1256.0;1156.0;1056.0;808.0;1156.0;1663.0;1563.0;820.0 2 43.0179:[C]([C])=O;59.0481:[C]([C])[C][O];81.0702:[C]([C])C([C])([C])[C];91.0546:[C]12[C][C][C]C2([C])[C]1;92.0576:[C]12[C][C][C]C2([C])[C]1;93.0707:[C]12[C][C][C]C2([C])[C]1;95.0492:[C]([C])([C][C][C])[C]=O;95.0865:[C]12[C][C][C]C2([C])[C]1;97.1022:[C]([C])C([C])([C])[C][C];105.0697:[C]12[C][C][C]([C])C2([C])[C]1;107.0859:[C]12[C][C]([C])[C]C2([C])[C]1;111.0827:[C]([C])([C]([C])[C][C])[C]=O;119.0852:[C]12[C][C]([C])[C]([C])C2([C])[C]1;121.1013:[C]12[C][C]([C])[C]([C])C2([C])[C]1;123.1178:[C]12[C][C]([C])[C]([C])C2([C])[C]1;136.1213:[C]12[C]C([C])([C])[C]([C])C2([C])[C]1;137.0939:[C]1([C][C]([C])[C][C][O])[C][C]1[C];145.1008:[C]12[C][C]3[C][C][C][C][C]3C2([C])[C]1;147.1185:[C]12[C][C]3[C][C][C][C][C]3C2([C])[C]1;161.0953:[C]12[C][C]3[C][C]([C][C][C]3C2([C])[C]1)[O];173.1335:[C]12[C]C3([C])[C][C][C]([C][C]3C2([C])[C]1)[C];174.1391:[C]12[C]C3([C])[C][C][C]([C][C]3C2([C])[C]1)[C];175.1487:[C]12[C]C3([C])[C][C][C]([C][C]3C2([C])[C]1)[C];177.1282:[C]12[C]C3([C])[C][C]([C][C][C]3C2([C])[C]1)[O];193.1595:[C]12[C]C3([C])[C][C]([C]([C][C]3C2([C])[C]1)[C])[O];200.1528:[C]([C])([C]1[C][C]2C([C])([C][C]3[C]C32[C])[C][C]1)[C];201.1633:[C]([C])([C]1[C][C]2C([C])([C][C]3[C]C32[C])[C][C]1)[C];217.1594:[C]([C])([C]1[C][C]2C([C])([C][C]3[C]C32[C])[C][C]1)[C]=O 234.161979944 CNP0194332 C15H22O2 43.0179:[C2HO+H]+H+;59.0481:[C3H4O+2H]+H+;81.0702:[C6H9]+;91.0546:[C7H9-2H]+;92.0576:[C7H9-H]+;93.0707:[C7H9]+;95.0492:[C6H8O-H]+;95.0865:[C7H9+H]+H+;97.1022:[C7H11+H]+H+;105.0697:[C8H11-2H]+;107.0859:[C8H12-H]+;111.0827:[C7H10O]+H+;119.0852:[C9H13-2H]+;121.1013:[C9H14-H]+;123.1178:[C9H14]+H+;136.1213:[C10H16]+;137.0939:[C9H14O-H]+;145.1008:[C11H15-2H]+;147.1185:[C11H15]+;161.0953:[C11H15O-2H]+;173.1335:[C13H19-2H]+;174.1391:[C13H19-H]+;175.1487:[C13H19]+;177.1282:[C12H18O-H]+;193.1595:[C13H19O+H]+H+;200.1528:[C15H22-2H]+;201.1633:[C15H22-H]+;217.1594:[C15H22O-H]+ UHFFFAOYSA SBAMSVPJQFNYQW 299.6038973116461 43.0179_37.3;59.0481_32.0;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0697_93.2;107.0859_233.1;111.0827_32.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;136.1213_32.0;137.0939_28.6;145.1008_36.6;147.1185_44.0;161.0953_32.6;173.1335_38.6;174.1391_57.9;175.1487_173.2;177.1282_73.3;193.1595_27.3;200.1528_32.0;201.1633_30.0;217.1594_50.0 28 63 722 722_CNP0194332 0.7079519186160789 0.4067935124933703 InChI=1S/C15H22O2/c1-8(2)10-4-12-14(3)5-9(14)6-15(12)7-11(10)17-13(15)16/h8-12H,4-7H2,1-3H3 1404.0;1492.0;1392.0;1492.0;1392.0;1392.0;1404.0;1392.0;1504.0;1504.0;1392.0;1404.0;1504.0;1504.0;1404.0;1404.0;1404.0;1256.0;1056.0;1256.0;1256.0;1156.0;1068.0;1056.0;1168.0;1156.0;1663.0;1563.0;820.0 2 43.0179:[C]([C])[O];79.055:[C]1([C][C]1[C])[C][C];81.0702:[C]([C])C([C])([C])[C];92.0576:[C]1[C][C][C]C1([C])[C];93.0707:[C]1[C][C][C]C1([C])[C];95.0865:[C]([C])C([C])([C])[C][C];97.1022:[C]([C])([C])[C]([C])[C][C];107.0859:[C]1[C][C][C]([C])C1([C])[C];111.0827:[C]([C])([C])[C]([C][C])[C][O];119.0852:[C]12[C]C1([C])[C][C]([C]2)[C][C];121.1013:[C]1[C][C]([C])[C]([C])C1([C])[C];123.1178:[C]([C])([C])[C]1[C][C][C][C][C]1;125.0952:[C]([C])([C])[C]([C][C])[C]([C])[O];133.1007:[C]12[C]C1([C])[C]([C])[C]([C]2)[C][C];135.08:[C]1[C][C]([C]([C])C1([C])[C])[C]=O;136.1213:[C]([C])([C])[C]1[C][C][C]([C])[C][C]1;137.0939:[C]12[C]C1([C])[C][C]([C]2)[C][C][O];145.1008:[C]12[C]C1([C])[C]3[C][C][C][C][C]3[C]2;147.1185:[C]12[C]C1([C])[C]3[C][C][C][C][C]3[C]2;161.0953:[C]12[C]C1([C])[C]3[C][C][C]([C][C]3[C]2)[O];173.1335:[C]([C])[C]1[C][C]2C3([C])[C][C]3[C][C]2[C][C]1;174.1391:[C]([C])[C]1[C][C]2C3([C])[C][C]3[C][C]2[C][C]1;175.1121:[C]12[C]C1([C])[C]3[C][C][C][C]C3([C]2)[C]=O;175.1487:[C]([C])[C]1[C][C]2C3([C])[C][C]3[C][C]2[C][C]1;177.1282:[C]12[C]C1([C])[C]3[C][C][C][C]C3([C]2)[C]=O;193.1595:[C]([C])[C]1[C][C]2C3([C])[C][C]3[C][C]2[C][C]1[O];200.1528:[C]([C])([C])[C]1[C][C]2C3([C])[C][C]3[C]C2([C][C]1)[C];201.1633:[C]([C])([C])[C]1[C][C]2C3([C])[C][C]3[C]C2([C][C]1)[C];217.1594:[C]([C])([C])[C]1[C][C]2C3([C])[C][C]3[C]C2([C][C]1)[C]=O 234.161979944 CNP0425655 C15H22O2 43.0179:[C2H3O]+;79.055:[C6H8-H]+;81.0702:[C6H9]+;92.0576:[C7H9-H]+;93.0707:[C7H9]+;95.0865:[C7H11]+;97.1022:[C7H13]+;107.0859:[C8H11]+;111.0827:[C7H12O-H]+;119.0852:[C9H12-H]+;121.1013:[C9H13]+;123.1178:[C9H14]+H+;125.0952:[C8H14O-H]+;133.1007:[C10H14-H]+;135.08:[C9H11O]+;136.1213:[C10H16]+;137.0939:[C9H12O]+H+;145.1008:[C11H15-2H]+;147.1185:[C11H15]+;161.0953:[C11H15O-2H]+;173.1335:[C13H19-2H]+;174.1391:[C13H19-H]+;175.1121:[C12H15O]+;175.1487:[C13H19]+;177.1282:[C12H15O+H]+H+;193.1595:[C13H19O+H]+H+;200.1528:[C15H22-2H]+;201.1633:[C15H22-H]+;217.1594:[C15H22O-H]+ UHFFFAOYSA PTISNUDEVUCIFZ 298.2020221509688 43.0179_37.3;79.055_58.6;81.0702_35.3;92.0576_36.0;93.0707_48.0;95.0865_86.6;97.1022_46.6;107.0859_233.1;111.0827_32.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;145.1008_36.6;147.1185_44.0;161.0953_32.6;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;200.1528_32.0;201.1633_30.0;217.1594_50.0 29 63 722 722_CNP0425655 0.707693021117986 0.4055777201022637 InChI=1S/C15H22O2/c1-9(2)11-6-14(17)13-7-12(16)5-10(3)15(13,4)8-11/h10-11,13H,1,5-8H2,2-4H3 696.0;1539.0;796.0;1639.0;1539.0;796.0;1392.0;1392.0;1539.0;696.0;1539.0;1044.0;696.0;1539.0;1044.0;1144.0;796.0;1539.0;1639.0;1244.0;1639.0;1244.0;1539.0;796.0;696.0;1686.0;1586.0;843.0 2 43.0179:[C]([C])=O;79.055:C(=[C])([C])[C][C][C];81.0702:C(=[C])([C])[C]([C])[C];92.0576:C(=[C])([C])[C]([C][C])[C];93.0707:C(=[C])([C])[C]([C][C])[C];95.0492:C(=[C])([C])[C][C][C]=O;95.0865:C(=[C])([C])[C][C][C][C];97.1022:[C]([C])([C])[C]([C])[C][C];107.0859:[C]1([C])[C][C][C][C][C]1[C];111.0827:C(=[C])([C])[C]([C][C]=O)[C];121.1013:[C]1([C])[C][C][C][C]C1([C])[C];123.1178:C(=[C])([C])[C][C][C]([C])[C][C];125.0952:[C]1([C])[C]C([C][C][C]1[C])=O;133.1007:C(=[C])([C])[C]1[C][C][C][C]([C])[C]1;135.08:[C](=[C])[C]1[C]C([C][C]([C])[C]1)=O;136.1213:C(=[C])([C])[C][C][C]([C])[C]([C])[C];137.0939:[C]1([C])[C]C([C][C]C1([C])[C])=O;147.1185:C(=[C])([C])[C]1[C][C][C]([C])[C]([C])[C]1;160.1199:C(=[C])([C])[C]1[C][C][C]C([C])([C]1)[C][C];161.0953:[C](=[C])[C]1[C]C([C]C([C])([C]1)[C][C])=O;174.1391:C(=[C])([C])[C]1[C][C][C]([C])C([C])([C]1)[C][C];175.1121:[C](=[C])[C]1[C]C([C]([C])C([C])([C]1)[C][C])=O;175.1487:C(=[C])([C])[C]1[C][C][C]([C])C([C])([C]1)[C][C];177.1282:C(=[C])([C])[C]1[C]C([C]C([C])([C]1)[C][C])=O;193.1595:C(=[C])([C])[C]1[C]C([C]([C])C([C])([C]1)[C][C])=O;200.1528:C(=[C])([C])[C]1[C][C][C]2[C][C][C][C]([C])C2([C])[C]1;201.1633:C(=[C])([C])[C]1[C][C][C]2[C][C][C][C]([C])C2([C])[C]1;217.1594:C(=[C])([C])[C]1[C]C([C]2[C][C][C][C]([C])C2([C])[C]1)=O 234.161979944 CNP0191286 C15H22O2 43.0179:[C2H2O]+H+;79.055:[C6H8-H]+;81.0702:[C6H10-H]+;92.0576:[C7H10-2H]+;93.0707:[C7H10-H]+;95.0492:[C6H8O-H]+;95.0865:[C7H11]+;97.1022:[C7H12]+H+;107.0859:[C8H12-H]+;111.0827:[C7H10O]+H+;121.1013:[C9H14-H]+;123.1178:[C9H15]+;125.0952:[C8H12O]+H+;133.1007:[C10H14-H]+;135.08:[C9H11O]+;136.1213:[C10H17-H]+;137.0939:[C9H14O-H]+;147.1185:[C11H16-H]+;160.1199:[C12H18-2H]+;161.0953:[C11H15O-2H]+;174.1391:[C13H20-2H]+;175.1121:[C12H17O-2H]+;175.1487:[C13H20-H]+;177.1282:[C12H18O-H]+;193.1595:[C13H20O]+H+;200.1528:[C15H22-2H]+;201.1633:[C15H22-H]+;217.1594:[C15H22O-H]+ UHFFFAOYSA FFYAYKVAOOBUBP 297.31077944819907 43.0179_37.3;79.055_58.6;81.0702_35.3;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;107.0859_233.1;111.0827_32.6;121.1013_46.0;123.1178_86.6;125.0952_73.3;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;147.1185_44.0;160.1199_159.8;161.0953_32.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;200.1528_32.0;201.1633_30.0;217.1594_50.0 28 63 722 722_CNP0191286 0.7061671241269577 0.4054945055938896 InChI=1S/C15H22O2/c1-9(2)13-8-14-11(4)5-6-12(14)10(3)7-15(13,16)17-14/h11,16H,5-8H2,1-4H3 1404.0;1504.0;1392.0;1768.0;1504.0;1392.0;1492.0;1404.0;1404.0;1404.0;1404.0;1404.0;1504.0;1404.0;1404.0;1768.0;1056.0;1504.0;972.0;1404.0;1172.0;1404.0;1280.0;1180.0;1080.0;360.0 2 43.0179:[C]([C])[O];79.055:C([C])([C])=[C][C][C];81.0702:[C]([C])[C]=C([C])[C];93.0707:[C]([C])([C])[C]([C])[C][C];95.0492:C([C])([C][C][O])=[C][C];95.0865:[C]([C][C][C])[C]=[C][C];97.1022:[C]([C][C][C])[C]=[C][C];107.0859:[C]([C])=C([C])[C][C]([C])[C];111.0827:C([C])([C])=C([C])[C]([C])[O];121.1013:[C]([C])=C([C])[C]([C])[C]([C])[C];123.1178:C([C])([C])=[C][C][C][C]([C])[C];125.0952:C([C])([C])=[C][C][C]([C][C])[O];135.08:C([C])([C])=[C][C]([C]C([C])=[C])[O];136.1213:C([C])([C])=C([C])[C]([C])[C]([C])[C];137.0939:[C]([C])=C([C])C([C])([C]([C])[C])[O];147.1185:C([C])([C])=[C][C][C]([C]([C])[C])[C][C];161.0953:C([C])([C])=C1[C][C]2[C]=C([C])[C][C]1O2;174.1391:C([C])([C])=[C][C][C]([C]([C])[C])C([C])=[C][C];175.1121:[C]1[C][C]([C])C23[C][C][C]([C]C([C])=C12)O3;175.1487:C([C])([C])=[C][C][C]([C]([C])[C])C([C])=[C][C];177.1282:[C]1[C][C]([C])C23[C][C][C]([C]C([C])=C12)O3;193.1595:[C]([C][C][C])[C]=C([C])[C][C]([C]=C([C])[C])[O];199.1477:[C]1[C][C]([C])[C]2[C]C(=C([C])[C])[C][C]C([C])=C12;200.1528:[C]1[C][C]([C])[C]2[C]C(=C([C])[C])[C][C]C([C])=C12;201.1633:[C]1[C][C]([C])[C]2[C]C(=C([C])[C])[C][C]C([C])=C12;217.1594:[C]1[C][C]([C])C23[C]C(=C([C])[C])[C]([C]C([C])=C12)O3 234.161979944 CNP0322890 C15H22O2 43.0179:[C2H3O]+;79.055:[C6H8-H]+;81.0702:[C6H9]+;93.0707:[C7H10-H]+;95.0492:[C6H8O-H]+;95.0865:[C7H11]+;97.1022:[C7H11+H]+H+;107.0859:[C8H11]+;111.0827:[C7H11O]+;121.1013:[C9H13]+;123.1178:[C9H14]+H+;125.0952:[C8H12O]+H+;135.08:[C9H12O-H]+;136.1213:[C10H15]+H+;137.0939:[C9H13O]+;147.1185:[C11H16-H]+;161.0953:[C11H12O]+H+;174.1391:[C13H19-H]+;175.1121:[C12H14O]+H+;175.1487:[C13H19]+;177.1282:[C12H14O+2H]+H+;193.1595:[C13H20O]+H+;199.1477:[C15H21-2H]+;200.1528:[C15H21-H]+;201.1633:[C15H21]+;217.1594:[C15H20O]+H+ UHFFFAOYSA JWRBAZYQWTVQSD 297.24977863597536 43.0179_37.3;79.055_58.6;81.0702_35.3;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;107.0859_233.1;111.0827_32.6;121.1013_46.0;123.1178_86.6;125.0952_73.3;135.08_34.6;136.1213_32.0;137.0939_28.6;147.1185_44.0;161.0953_32.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 26 63 722 722_CNP0322890 0.7085186868842167 0.4053802771228976 InChI=1S/C15H22O2/c1-9(2)14-12(16)7-11(4)15(14)6-5-10(3)13(17)8-15/h5,9,11,14H,6-8H2,1-4H3 696.0;1492.0;1392.0;1539.0;1439.0;1439.0;796.0;1492.0;1392.0;1856.0;1044.0;1539.0;1439.0;1439.0;796.0;1539.0;796.0;1392.0;696.0;1539.0;1244.0;1639.0;1091.0;1539.0;1044.0;696.0;1686.0;1586.0;843.0 2 43.0179:[C]([C])=O;79.055:[C]([C]=[C][C])[C][C];81.0702:[C]([C]=[C][C])[C][C];91.0546:[C]1[C]=C([C])[C][C][C]1;92.0576:[C]1[C]=C([C])[C][C][C]1;93.0707:[C]1[C]=C([C])[C][C][C]1;95.0492:[C][C]=C([C])C([C])=O;95.0865:[C]([C])([C])[C][C]([C])[C];97.1022:[C]([C])([C])[C][C]([C])[C];107.0859:[C]([C])[C]([C])[C][C]([C])[C];111.0827:[C]([C])[C]C([C][C][C])=O;119.0852:[C]1[C]=C([C])[C][C][C]1[C][C];121.1013:[C]1[C]=C([C])[C][C][C]1[C][C];123.1178:[C]([C])([C])[C]1[C][C][C]([C])[C]1;125.0952:[C]([C])([C])[C]C([C][C][C])=O;133.1007:[C]1[C]=C([C])[C][C][C]1[C]([C])[C];135.08:[C]1[C]=C([C])C([C][C]1[C][C])=O;136.1213:[C]([C]=[C][C])[C]([C])[C][C]([C])[C];137.0939:[C]1[C]=C([C])C([C][C]1[C][C])=O;147.1185:[C]1[C]=C([C])[C][C][C]1[C][C]([C])[C];161.0953:[C]1[C]=C([C])C([C]C1([C]([C])[C])[C])=O;174.1391:[C]1[C]=C([C])[C][C]C1([C][C])[C][C]([C])[C];175.1121:[C]1[C]=C([C])C([C]C12[C]([C])[C][C][C]2)=O;175.1487:[C]1[C]=C([C])[C][C]C1([C][C])[C][C]([C])[C];177.1282:[C]1[C]=C([C])C([C]C1([C][C])[C][C][C])=O;193.1595:[C]1[C]=C([C])C([C]C1([C][C])[C][C]([C])[C])=O;200.1528:[C]1[C]=C([C])[C][C]C12[C]([C])[C][C][C]2[C]([C])[C];201.1633:[C]1[C]=C([C])[C][C]C12[C]([C])[C][C][C]2[C]([C])[C];217.1594:[C]1[C]=C([C])C([C]C12[C]([C])[C][C][C]2[C]([C])[C])=O 234.161979944 CNP0161955 C15H22O2 43.0179:[C2H2O]+H+;79.055:[C6H8-H]+;81.0702:[C6H8]+H+;91.0546:[C7H8-H]+;92.0576:[C7H8]+;93.0707:[C7H8]+H+;95.0492:[C6H8O-H]+;95.0865:[C7H12-H]+;97.1022:[C7H12]+H+;107.0859:[C8H13-2H]+;111.0827:[C7H11O]+;119.0852:[C9H12-H]+;121.1013:[C9H12]+H+;123.1178:[C9H14]+H+;125.0952:[C8H14O-H]+;133.1007:[C10H14-H]+;135.08:[C9H12O-H]+;136.1213:[C10H16]+;137.0939:[C9H12O]+H+;147.1185:[C11H16-H]+;161.0953:[C11H15O-2H]+;174.1391:[C13H20-2H]+;175.1121:[C12H15O]+;175.1487:[C13H20-H]+;177.1282:[C12H17O]+;193.1595:[C13H20O]+H+;200.1528:[C15H22-2H]+;201.1633:[C15H22-H]+;217.1594:[C15H22O-H]+ UHFFFAOYSA SXHQJMKFQDMBIW 297.1660428830912 43.0179_37.3;79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;107.0859_233.1;111.0827_32.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;147.1185_44.0;161.0953_32.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;200.1528_32.0;201.1633_30.0;217.1594_50.0 29 63 722 722_CNP0161955 0.7063478264362035 0.4047437245876948 InChI=1S/C15H22O2/c1-8(2)15-12-5-10(4)13(16)7-11(12)9(3)6-14(15)17/h5,8-9,11-12,15H,6-7H2,1-4H3 696.0;1856.0;1492.0;1539.0;1439.0;1439.0;1044.0;1639.0;1756.0;1492.0;1044.0;1539.0;1439.0;1392.0;796.0;1539.0;796.0;1439.0;696.0;1539.0;1244.0;1639.0;1091.0;1539.0;1044.0;696.0;1686.0;1586.0;843.0 2 43.0179:[C]([C])=O;79.055:[C]([C])([C])[C][C][C];81.0702:[C]([C])([C])[C]([C])[C];91.0546:C1([C])=[C][C][C][C][C]1;92.0576:C1([C])=[C][C][C][C][C]1;93.0707:C1([C])=[C][C][C][C][C]1;95.0492:C([C])(=[C][C])C([C])=O;95.0865:C1([C])=[C][C][C][C][C]1;97.1022:[C]([C])([C])[C][C]([C])[C];107.0859:[C]([C])([C])[C][C][C]=[C][C];111.0827:[C]([C])[C]C([C][C][C])=O;119.0852:[C]([C])[C]1[C][C]C([C])=[C][C]1;121.1013:[C]([C])[C]1[C][C]C([C])=[C][C]1;123.1178:[C]([C])([C])[C]([C])[C][C]=[C][C];125.0952:[C]([C])([C])[C]C([C][C][C])=O;133.1007:[C]([C])([C])[C]1[C][C]C([C])=[C][C]1;135.08:[C]([C])[C]1[C]C(C([C])=[C][C]1)=O;136.1213:[C]([C])([C])[C]1[C][C][C]([C])[C][C]1;137.0939:[C]([C])[C]1[C]C(C([C])=[C][C]1)=O;147.1185:[C]([C])([C])[C][C]1[C]=C([C])[C][C][C]1;161.0953:[C]1([C])[C]C([C][C]([C]=[C][C])[C]1[C])=O;174.1391:[C]([C])([C])[C][C]1[C]=C([C])[C][C][C]1[C][C];175.1121:[C]1([C])[C]C([C][C]2[C]=C([C])[C][C][C]12)=O;175.1487:[C]([C])([C])[C][C]1[C]=C([C])[C][C][C]1[C][C];177.1282:[C]([C])[C][C]1[C]=C([C])C([C][C]1[C][C])=O;193.1595:[C]([C])([C])[C][C]1[C]=C([C])C([C][C]1[C][C])=O;200.1528:[C]([C])([C])[C]1[C]2[C]=C([C])[C][C][C]2[C]([C])[C][C]1;201.1633:[C]([C])([C])[C]1[C]2[C]=C([C])[C][C][C]2[C]([C])[C][C]1;217.1594:[C]([C])([C])[C]1[C]2[C]=C([C])[C][C][C]2[C]([C])[C]C1=O 234.161979944 CNP0247116 C15H22O2 43.0179:[C2H2O]+H+;79.055:[C6H9-2H]+;81.0702:[C6H10-H]+;91.0546:[C7H8-H]+;92.0576:[C7H8]+;93.0707:[C7H8]+H+;95.0492:[C6H7O]+;95.0865:[C7H8+2H]+H+;97.1022:[C7H11+H]+H+;107.0859:[C8H12-H]+;111.0827:[C7H11O]+;119.0852:[C9H12-H]+;121.1013:[C9H12]+H+;123.1178:[C9H14]+H+;125.0952:[C8H14O-H]+;133.1007:[C10H14-H]+;135.08:[C9H12O-H]+;136.1213:[C10H16]+;137.0939:[C9H12O]+H+;147.1185:[C11H16-H]+;161.0953:[C11H15O-2H]+;174.1391:[C13H20-2H]+;175.1121:[C12H15O]+;175.1487:[C13H20-H]+;177.1282:[C12H17O]+;193.1595:[C13H20O]+H+;200.1528:[C15H22-2H]+;201.1633:[C15H22-H]+;217.1594:[C15H22O-H]+ UHFFFAOYSA CUTPLKRCZNTUMR 296.6994148583734 43.0179_37.3;79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;107.0859_233.1;111.0827_32.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;147.1185_44.0;161.0953_32.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;200.1528_32.0;201.1633_30.0;217.1594_50.0 29 63 722 722_CNP0247116 0.706389599031406 0.4046069322702251 InChI=1S/C15H22O2/c1-9-5-7-14(3)10(2)11-6-8-17-12(11)13(16)15(9,14)4/h6,8-10,13,16H,5,7H2,1-4H3 1355.0;1756.0;2020.0;1492.0;2151.0;1244.0;696.0;1044.0;1144.0;1056.0;1056.0;2020.0;1492.0;1156.0;1044.0;1044.0;1656.0;1920.0;1756.0;1056.0;1815.0;1715.0;1056.0;1715.0;1256.0;1355.0;2046.0;1946.0;1846.0;360.0 2 43.0179:[c]([c])o;59.0481:[C]([C])[C][O];79.055:[C]([C])([c][c])[C][C];81.0702:[C]([C])[C]([C])[C][C];92.0576:[c][c][c][C]([C])[C][C];93.0707:[C]1[C][C][C]([C])[C]1[C];95.0492:[c]1[c]c([C][C])[c]o1;95.0865:[C]1[C][C][C]([C])[C]1[C];97.1022:[C]1[C][C][C]([C])[C]1[C];105.0445:[c]1[c]c([C][C])c([C])o1;106.0406:[c]1[c]c([C][C])c([C])o1;107.0859:[C]([C])[C]([C])[C]([C])[c][c];111.0827:[C]([C])[C]([C])[C]([C])[C][O];121.1013:[C]1[C][C]([C])C([C])([C])[C]1[C];123.1178:[C]1[C][C][C]([C])C1([C])[C][C];125.0952:[C]1[C][C]C([C])([C][O])[C]1[C];135.08:[C]([C])(c([c])[c]o[c])[C]([C])[C];136.1213:[C]([C][C][C])[C]([C])[C]([C])[c][c];137.0939:[C]([C])(c([c])[c]o[c])[C]([C])[C];161.0953:[c]1[c]c2[C]([C])[C]([C])[C]([C])[C]c2o1;173.1335:[C]1[C][C]([C])C2([C])[C][c][c][C]([C])C12[C];174.1391:[C]1[C][C]([C])C2([C])[C][c][c][C]([C])C12[C];175.1121:[c]1[c]c2[C]([C])C([C])([C])[C]([C])[C]c2o1;175.1487:[C]1[C][C]([C])C2([C])[C][c][c][C]([C])C12[C];177.1282:[c]1[c]c2[C]([C])C([C])([C])[C]([C])[C]c2o1;193.1595:[C]1[C][C]([C])C2([C])[C]([c][c][C]([C])C12[C])[O];199.1477:[C]1[C][C]([C])C2([C])[C][c]c([c][c])[C]([C])C12[C];200.1528:[C]1[C][C]([C])C2([C])[C][c]c([c][c])[C]([C])C12[C];201.1633:[C]1[C][C]([C])C2([C])[C][c]c([c][c])[C]([C])C12[C];217.1594:[C]1[C][C]([C])C2([C])[C]c3c([c][c]o3)[C]([C])C12[C] 234.161979944 CNP0230727 C15H22O2 43.0179:[C2H2O]+H+;59.0481:[C3H5O+H]+H+;79.055:[C6H8-H]+;81.0702:[C6H10-H]+;92.0576:[C7H9-H]+;93.0707:[C7H11-2H]+;95.0492:[C6H6O]+H+;95.0865:[C7H11]+;97.1022:[C7H11+H]+H+;105.0445:[C7H5O]+;106.0406:[C7H5O]+H+;107.0859:[C8H12-H]+;111.0827:[C7H12O-H]+;121.1013:[C9H14-H]+;123.1178:[C9H15]+;125.0952:[C8H13O]+;135.08:[C9H11O]+;136.1213:[C10H16]+;137.0939:[C9H11O+H]+H+;161.0953:[C11H12O]+H+;173.1335:[C13H18-H]+;174.1391:[C13H18]+;175.1121:[C12H14O]+H+;175.1487:[C13H18]+H+;177.1282:[C12H14O+2H]+H+;193.1595:[C13H20O]+H+;199.1477:[C15H21-2H]+;200.1528:[C15H21-H]+;201.1633:[C15H21]+;217.1594:[C15H20O]+H+ UHFFFAOYSA MDKGOSUFACVFIC 296.599138564796 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0445_28.6;106.0406_27.3;107.0859_233.1;111.0827_32.6;121.1013_46.0;123.1178_86.6;125.0952_73.3;135.08_34.6;136.1213_32.0;137.0939_28.6;161.0953_32.6;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 30 63 722 722_CNP0230727 0.7154040074678176 0.3974120047889499 InChI=1S/C15H22O2/c1-6-13-9(4)15-12(10(5)16-13)7-11(8(2)3)14(15)17-15/h6,8,10-14H,1,4,7H2,2-3,5H3 808.0;1144.0;1416.0;1592.0;1044.0;1504.0;1404.0;1244.0;1144.0;1516.0;696.0;1516.0;696.0;1516.0;1044.0;1428.0;1044.0;1628.0;1256.0;1528.0;1428.0;1056.0;1428.0;808.0;1044.0;1640.0;1540.0;820.0 2 43.0179:[C]([C])[O];59.0481:[C]([C])O[C];79.055:[C](=[C])[C]C(=[C])[C];81.0702:[C]([C])([C])[C][C][C];95.0492:[C](=[C])[C]([C]=[C])O[C];95.0865:[C]([C])([C])[C]([C][C])[C];97.1022:[C]([C])([C])[C]([C][C])[C];105.0445:[C](=[C])C12[C][C][C][C]1O2;106.0406:[C](=[C])C12[C][C][C][C]1O2;107.0859:[C]([C])([C])[C]1[C][C][C][C]1;111.0827:[C](=[C])[C]([C]=[C])O[C][C];123.1178:[C]([C])([C])[C]([C][C][C][C])[C];125.0952:[C]([C])([C])[C]1[C][C][C]2[C]1O2;133.1007:[C]([C])([C])[C]1[C][C][C]([C]=[C])[C]1;135.08:[C]([C])[C]1[C][C]C2([C]=[C])[C]1O2;136.1213:[C]([C])([C])[C]1[C][C]([C][C])[C][C]1;137.0939:[C]([C])([C])[C]([C])[C]1[C]([C]=[C])O1;160.1199:[C]([C])([C])[C]1[C][C]([C][C])[C]([C]=[C])[C]1;161.0953:[C]([C])[C]1[C][C]([C][C])C2([C]=[C])[C]1O2;173.1335:[C](=[C])[C]C(=[C])[C]1[C][C][C]([C]([C])[C])[C]1;174.1391:[C](=[C])[C]C(=[C])[C]1[C][C][C]([C]([C])[C])[C]1;175.1121:[C](=[C])[C]C(=[C])C12[C][C][C]([C][C])[C]1O2;175.1487:[C](=[C])[C]C(=[C])[C]1[C][C][C]([C]([C])[C])[C]1;177.1282:[C]([C])([C])[C]1[C][C]([C][C])C2([C]=[C])[C]1O2;193.1595:[C](=[C])[C]([C]=[C])O[C]([C])[C][C][C][C]([C])[C];200.1528:[C](=[C])[C]C(=[C])[C]1[C]([C][C]([C]([C])[C])[C]1)[C][C];201.1633:[C](=[C])[C]C(=[C])[C]1[C]([C][C]([C]([C])[C])[C]1)[C][C];217.1594:[C](=[C])[C]C(=[C])C12[C]([C][C]([C]([C])[C])[C]1O2)[C][C] 234.161979944 CNP0240614 C15H22O2 43.0179:[C2H4O-H]+;59.0481:[C3H5O+H]+H+;79.055:[C6H6]+H+;81.0702:[C6H11-2H]+;95.0492:[C6H7O]+;95.0865:[C7H12-H]+;97.1022:[C7H12]+H+;105.0445:[C7H7O-2H]+;106.0406:[C7H7O-H]+;107.0859:[C8H12-H]+;111.0827:[C7H10O]+H+;123.1178:[C9H16-H]+;125.0952:[C8H12O]+H+;133.1007:[C10H14-H]+;135.08:[C9H11O]+;136.1213:[C10H16]+;137.0939:[C9H13O]+;160.1199:[C12H18-2H]+;161.0953:[C11H15O-2H]+;173.1335:[C13H18-H]+;174.1391:[C13H18]+;175.1121:[C12H15O]+;175.1487:[C13H18]+H+;177.1282:[C12H18O-H]+;193.1595:[C13H21O]+;200.1528:[C15H22-2H]+;201.1633:[C15H22-H]+;217.1594:[C15H22O-H]+ UHFFFAOYSA ZEPRHZPADLESTJ 291.3248609319125 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0445_28.6;106.0406_27.3;107.0859_233.1;111.0827_32.6;123.1178_86.6;125.0952_73.3;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;160.1199_159.8;161.0953_32.6;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;200.1528_32.0;201.1633_30.0;217.1594_50.0 28 63 722 722_CNP0240614 0.704609561543828 0.397174186848153 InChI=1S/C15H22O2/c1-10(2)11-4-5-15(7-11)12-6-13(16)8-14(15,3)17-9-12/h11-12H,1,4-9H2,2-3H3 696.0;1492.0;1244.0;796.0;1244.0;1144.0;1044.0;1492.0;796.0;696.0;796.0;1392.0;1392.0;1492.0;1392.0;1244.0;1392.0;1044.0;1616.0;1244.0;1616.0;1244.0;1516.0;796.0;696.0;1663.0;1563.0;820.0 2 43.0179:[C]([C])=O;59.0481:[C]([C])O[C];79.055:[C][C][C]([C])[C]=[C];81.0702:C(=[C])([C])[C]([C])[C];91.0546:[C]1[C][C]([C][C]1)[C]=[C];92.0576:[C]1[C][C]([C][C]1)[C]=[C];93.0707:[C]1[C][C]([C][C]1)[C]=[C];95.0492:[C]1[C]OC([C])([C])[C]1;95.0865:[C][C][C]([C])C(=[C])[C];97.1022:[C][C][C]([C])C(=[C])[C];107.0859:[C]1[C][C]([C][C]1)C(=[C])[C];111.0827:[C]1[C]O[C]([C])C1([C])[C];121.1013:C(=[C])([C])[C]([C])[C][C]([C])[C];123.1178:C(=[C])([C])[C]([C])[C][C]([C])[C];125.0952:[C]1[C]OC([C])([C])C1([C])[C];135.08:[C]1[C][C][C]C12[C][C]O[C]2[C];136.1213:C(=[C])([C])[C]([C])[C][C]([C])[C][C];137.0939:[C]1[C][C][C]C12[C][C]O[C]2[C];160.1199:[C]1[C][C]([C]C1([C][C])[C][C])C(=[C])[C];161.0953:[C]1[C][C]([C]C12[C][C]O[C]2[C])[C]=[C];174.1391:[C]1[C][C]([C]C1([C][C])[C]([C])[C])C(=[C])[C];175.1121:[C]1[C][C]([C]C12[C][C]OC2([C])[C])[C]=[C];175.1487:[C]1[C][C]([C]C1([C][C])[C]([C])[C])C(=[C])[C];177.1282:[C]1[C][C]([C]C12[C][C]O[C]2[C])C(=[C])[C];193.1595:[C]1[C][C]([C]C12[C][C]OC2([C])[C])C(=[C])[C];200.1528:[C]1[C][C]([C]C12[C]([C][C][C][C]2[C])[C])C(=[C])[C];201.1633:[C]1[C][C]([C]C12[C]([C][C][C][C]2[C])[C])C(=[C])[C];217.1594:[C]1[C][C]([C]C12[C]([C]C([C][C]2[C])=O)[C])C(=[C])[C] 234.161979944 CNP0256397 C15H22O2 43.0179:[C2H2O]+H+;59.0481:[C3H5O+H]+H+;79.055:[C6H9-2H]+;81.0702:[C6H10-H]+;91.0546:[C7H9-2H]+;92.0576:[C7H9-H]+;93.0707:[C7H9]+;95.0492:[C6H8O-H]+;95.0865:[C7H12-H]+;97.1022:[C7H12]+H+;107.0859:[C8H12-H]+;111.0827:[C7H10O]+H+;121.1013:[C9H13]+;123.1178:[C9H13+H]+H+;125.0952:[C8H12O]+H+;135.08:[C9H13O-2H]+;136.1213:[C10H15]+H+;137.0939:[C9H13O]+;160.1199:[C12H18-2H]+;161.0953:[C11H15O-2H]+;174.1391:[C13H20-2H]+;175.1121:[C12H17O-2H]+;175.1487:[C13H20-H]+;177.1282:[C12H18O-H]+;193.1595:[C13H20O]+H+;200.1528:[C15H22-2H]+;201.1633:[C15H22-H]+;217.1594:[C15H22O-H]+ UHFFFAOYSA YHIWYGHFGRMQMO 291.1505272990708 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;107.0859_233.1;111.0827_32.6;121.1013_46.0;123.1178_86.6;125.0952_73.3;135.08_34.6;136.1213_32.0;137.0939_28.6;160.1199_159.8;161.0953_32.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;200.1528_32.0;201.1633_30.0;217.1594_50.0 28 63 722 722_CNP0256397 0.7034663306691451 0.3949811666788057 InChI=1S/C15H22O2/c1-10(2)7-13(16)9-12(4)14-6-5-11(3)8-15(14)17/h7-8,12,14H,5-6,9H2,1-4H3 696.0;1244.0;1044.0;1291.0;1191.0;1091.0;696.0;1191.0;1308.0;1244.0;448.0;1291.0;1091.0;1044.0;348.0;1291.0;796.0;1091.0;348.0;1291.0;1455.0;1903.0;1355.0;960.0;1686.0;1586.0;843.0 2 43.0179:[C]([C])=O;79.055:[C]([C]C([C])=[C])[C];81.0702:[C]([C]C([C])=[C])[C];91.0546:[C]1[C]C([C])=[C][C][C]1;92.0576:[C]1[C]C([C])=[C][C][C]1;93.0707:[C]1[C]C([C])=[C][C][C]1;95.0492:[C]1[C][C]=[C]C([C]1)=O;95.0865:[C]1[C]C([C])=[C][C][C]1;97.1022:[C]([C][C][C])[C][C][C];107.0859:[C]([C]C([C])=[C])[C][C][C];111.0827:[C]1[C]C([C])=[C]C([C]1)=O;119.0852:[C]1[C]C([C])=[C][C][C]1[C][C];121.1013:[C]1[C]C([C])=[C][C][C]1[C][C];123.1178:[C]([C]C([C])=[C])[C][C]([C])[C];125.0952:C([C])([C])=[C]C([C][C][C])=O;133.1007:[C]1[C]C([C])=[C][C][C]1[C]([C])[C];135.08:[C]1[C][C]=[C]C([C]1[C]([C])[C])=O;136.1213:[C]1[C]C([C])=[C][C][C]1[C]([C])[C];137.0939:[C]1[C]C([C])=[C]C([C]1[C][C])=O;161.0953:[C]1[C]C([C])=[C]C([C]1[C]([C])[C][C])=O;175.1121:[C]1[C]C([C])=[C]C([C]1[C]([C])[C][C][C])=O;175.1487:[C]([C][C][C])[C][C]([C])[C][C][C]=C([C])[C];177.1282:[C]1[C]C([C])=[C]C([C]1[C]([C])[C][C][C])=O;193.1595:[C]([C][C][C])[C][C]([C])[C]C([C]=C([C])[C])=O;200.1528:[C]1[C]C([C])=[C][C][C]1[C]([C])[C][C][C]=C([C])[C];201.1633:[C]1[C]C([C])=[C][C][C]1[C]([C])[C][C][C]=C([C])[C];217.1594:[C]1[C]C([C])=[C]C([C]1[C]([C])[C][C][C]=C([C])[C])=O 234.161979944 CNP0161851 C15H22O2 43.0179:[C2H2O]+H+;79.055:[C6H9-2H]+;81.0702:[C6H9]+;91.0546:[C7H9-2H]+;92.0576:[C7H9-H]+;93.0707:[C7H9]+;95.0492:[C6H6O]+H+;95.0865:[C7H9+H]+H+;97.1022:[C7H12]+H+;107.0859:[C8H13-2H]+;111.0827:[C7H9O+H]+H+;119.0852:[C9H13-2H]+;121.1013:[C9H13]+;123.1178:[C9H15]+;125.0952:[C8H13O]+;133.1007:[C10H15-2H]+;135.08:[C9H12O-H]+;136.1213:[C10H15]+H+;137.0939:[C9H13O]+;161.0953:[C11H15O-2H]+;175.1121:[C12H16O-H]+;175.1487:[C13H21-2H]+;177.1282:[C12H16O]+H+;193.1595:[C13H21O]+;200.1528:[C15H22-2H]+;201.1633:[C15H22-H]+;217.1594:[C15H22O-H]+ UHFFFAOYSA GJMJFKHIALXTFH 289.54292287807385 43.0179_37.3;79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;107.0859_233.1;111.0827_32.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;161.0953_32.6;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;200.1528_32.0;201.1633_30.0;217.1594_50.0 27 63 722 722_CNP0161851 0.7012272067218793 0.3948931184810618 InChI=1S/C15H22O2/c1-9-5-4-6-15(3)8-13-11(7-12(9)15)10(2)14(16)17-13/h9,11-13H,2,4-8H2,1,3H3 1404.0;1492.0;1244.0;1404.0;1044.0;1144.0;1616.0;1244.0;1504.0;1244.0;796.0;1504.0;1504.0;1392.0;1404.0;1256.0;1604.0;1516.0;1256.0;1156.0;1516.0;1056.0;1416.0;1156.0;1663.0;1563.0;820.0 2 43.0179:[C]([C])[O];81.0702:[C]([C])([C])[C][C][C];93.0707:[C]1[C][C][C]([C])[C][C]1;95.0492:C(=[C])([C][C][C])[C]=O;95.0865:[C]1[C][C][C]([C])[C][C]1;97.1022:[C]1[C][C][C]([C])[C][C]1;106.0406:C(=[C])([C]([C])[C][C])[C]=O;107.0859:[C]1[C][C][C]([C])[C]([C])[C]1;111.0827:[C][C][C][C]([C])[C][C][O];121.1013:[C]1[C][C]C([C])([C])[C]([C])[C]1;123.1178:[C]1[C][C][C]([C])[C]([C])[C]1[C];133.1007:[C](=[C])[C]1[C][C]C([C])([C])[C][C]1;135.08:[C]([C])([C])[C][C][C]C(=[C])[C]=O;136.1213:[C]([C][C])[C]([C])[C][C][C][C]=[C];137.0939:[C]([C])([C])[C][C][C]C(=[C])[C]=O;147.1185:[C]1[C][C]C2([C])[C][C][C][C][C]2[C]1;160.1199:[C]([C])[C]1[C][C]([C]=[C])[C][C]C1([C])[C];161.0953:C(=[C])([C]1[C][C]C([C])([C])[C][C]1)[C]=O;173.1335:[C]1[C][C]C2([C])[C][C][C]([C][C]2[C]1)[C]=[C];174.1391:[C]1[C][C]C2([C])[C][C][C]([C][C]2[C]1)[C]=[C];175.1121:[C]([C])C1([C])[C][C][C]([C][C]1)C(=[C])[C]=O;175.1487:[C]1[C][C]C2([C])[C][C][C]([C][C]2[C]1)[C]=[C];177.1282:[C]([C])C1([C])[C][C][C]([C][C]1)C(=[C])[C]=O;193.1595:[C]1[C][C]C2([C])[C][C]([C]([C][C]2[C]1)[C]=[C])[O];200.1528:[C]1[C][C]C2([C])[C][C][C]([C][C]2[C]1[C])C(=[C])[C];201.1633:[C]1[C][C]C2([C])[C][C][C]([C][C]2[C]1[C])C(=[C])[C];217.1594:[C]1[C][C]C2([C])[C][C][C]([C][C]2[C]1[C])C(=[C])[C]=O 234.161979944 CNP0195986 C15H22O2 43.0179:[C2H3O]+;81.0702:[C6H10-H]+;93.0707:[C7H11-2H]+;95.0492:[C6H6O]+H+;95.0865:[C7H11]+;97.1022:[C7H11+H]+H+;106.0406:[C7H8O-2H]+;107.0859:[C8H13-2H]+;111.0827:[C7H12O-H]+;121.1013:[C9H15-2H]+;123.1178:[C9H16-H]+;133.1007:[C10H14-H]+;135.08:[C9H12O-H]+;136.1213:[C10H16]+;137.0939:[C9H12O]+H+;147.1185:[C11H17-2H]+;160.1199:[C12H18-2H]+;161.0953:[C11H14O-H]+;173.1335:[C13H19-2H]+;174.1391:[C13H19-H]+;175.1121:[C12H16O-H]+;175.1487:[C13H19]+;177.1282:[C12H16O]+H+;193.1595:[C13H19O+H]+H+;200.1528:[C15H22-2H]+;201.1633:[C15H22-H]+;217.1594:[C15H22O-H]+ UHFFFAOYSA JXQAFXNUAFUSQA 289.47837870564337 43.0179_37.3;81.0702_35.3;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;106.0406_27.3;107.0859_233.1;111.0827_32.6;121.1013_46.0;123.1178_86.6;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;147.1185_44.0;160.1199_159.8;161.0953_32.6;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;200.1528_32.0;201.1633_30.0;217.1594_50.0 27 63 722 722_CNP0195986 0.7020080251330156 0.3945513907478388 InChI=1S/C15H22O2/c1-9(2)11-8-15(4)10(3)5-6-13(16)12(15)7-14(11)17/h10,12H,5-8H2,1-4H3 696.0;1539.0;1439.0;1639.0;1539.0;796.0;1392.0;1392.0;1508.0;1539.0;696.0;1539.0;1392.0;696.0;1539.0;1044.0;1439.0;796.0;1639.0;1244.0;1639.0;1244.0;1539.0;796.0;696.0;1686.0;1586.0;843.0 2 43.0179:[C]([C])=O;79.055:C([C])([C])=[C][C][C];81.0702:C([C])([C])=[C][C][C];92.0576:C([C])([C])=C([C])[C][C];93.0707:C([C])([C])=C([C])[C][C];95.0492:C([C])([C])=[C]C([C])=O;95.0865:C([C])([C])=[C][C][C][C];97.1022:[C]([C])([C])[C]([C])[C][C];106.0406:[C]1[C][C]([C])[C][C]C1=O;107.0859:[C]1[C][C]([C])[C]([C])[C][C]1;111.0827:C([C])([C])=C([C])C([C])=O;121.1013:[C]1[C][C]([C])C([C])([C])[C][C]1;123.1178:C([C])([C])=[C][C][C]([C])[C][C];125.0952:[C]1[C][C]([C])[C]([C])[C]C1=O;133.1007:C([C])([C])=C1[C][C]([C])[C][C][C]1;135.08:[C]([C])=C1[C][C]([C])[C][C]C1=O;136.1213:[C]1[C][C]([C])C([C])([C])[C]([C])[C]1;137.0939:[C]1[C][C]([C])C([C])([C])[C]C1=O;160.1199:C([C])([C])=C1[C]C([C])([C][C])[C][C][C]1;161.0953:[C]([C])=C1[C]C([C])([C][C])[C][C]C1=O;174.1391:C([C])([C])=C1[C]C([C])([C]([C])[C])[C][C][C]1;175.1121:[C]1[C][C]([C])C([C])([C][C]=[C][C])[C]C1=O;175.1487:C([C])([C])=C1[C]C([C])([C]([C])[C])[C][C][C]1;177.1282:C([C])([C])=C1[C]C([C])([C][C])[C][C]C1=O;193.1595:C([C])([C])=C1[C]C([C])([C]([C])[C])[C][C]C1=O;200.1528:[C]1[C][C]([C])C2([C])[C]C(=C([C])[C])[C][C][C]2[C]1;201.1633:[C]1[C][C]([C])C2([C])[C]C(=C([C])[C])[C][C][C]2[C]1;217.1594:[C]1[C][C]([C])C2([C])[C]C(=C([C])[C])C([C][C]2[C]1)=O 234.161979944 CNP0429100 C15H22O2 43.0179:[C2H2O]+H+;79.055:[C6H8-H]+;81.0702:[C6H8]+H+;92.0576:[C7H10-2H]+;93.0707:[C7H10-H]+;95.0492:[C6H8O-H]+;95.0865:[C7H11]+;97.1022:[C7H12]+H+;106.0406:[C7H8O-2H]+;107.0859:[C8H12-H]+;111.0827:[C7H10O]+H+;121.1013:[C9H14-H]+;123.1178:[C9H15]+;125.0952:[C8H12O]+H+;133.1007:[C10H14-H]+;135.08:[C9H11O]+;136.1213:[C10H16]+;137.0939:[C9H14O-H]+;160.1199:[C12H18-2H]+;161.0953:[C11H15O-2H]+;174.1391:[C13H20-2H]+;175.1121:[C12H17O-2H]+;175.1487:[C13H20-H]+;177.1282:[C12H18O-H]+;193.1595:[C13H20O]+H+;200.1528:[C15H22-2H]+;201.1633:[C15H22-H]+;217.1594:[C15H22O-H]+ UHFFFAOYSA GHXHIYNRINKUAN 289.22787347893126 43.0179_37.3;79.055_58.6;81.0702_35.3;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;106.0406_27.3;107.0859_233.1;111.0827_32.6;121.1013_46.0;123.1178_86.6;125.0952_73.3;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;160.1199_159.8;161.0953_32.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;200.1528_32.0;201.1633_30.0;217.1594_50.0 28 63 722 722_CNP0429100 0.7010257056378254 0.3932078784830548 InChI=1S/C15H22O2/c1-10(2)12-6-7-15(3)13(12)8-11(9-16)4-5-14(15)17/h8-10,12-13H,4-7H2,1-3H3 696.0;1244.0;1044.0;1508.0;1408.0;1392.0;1308.0;1308.0;1244.0;1144.0;1408.0;796.0;1144.0;1044.0;1060.0;1044.0;1244.0;1639.0;796.0;1639.0;1091.0;1244.0;796.0;696.0;1686.0;1586.0;843.0 2 43.0179:[C]([C])=O;79.055:[C]1[C][C][C][C]1[C];81.0702:[C]1[C][C][C][C]1[C];92.0576:[C]1[C][C][C]([C])[C]1[C];93.0707:[C]1[C][C][C]([C])[C]1[C];95.0492:[C][C]C(=[C][C])[C]=O;95.0865:[C]1[C][C][C]([C])[C]1[C];97.1022:[C]([C])([C])[C]([C])[C][C];107.0859:[C]1[C][C]([C][C])[C][C]1[C];111.0827:[C]1[C][C][C]C1([C])[C]=O;121.1013:[C]1[C][C]([C][C])[C]([C])[C]1[C];123.1178:[C]1[C][C]([C]([C])[C])[C][C]1[C];125.0952:[C]1[C][C][C]C1([C])C([C])=O;135.08:[C]1[C][C]=[C][C]C([C])([C])C1=O;136.1213:[C]1[C][C]([C]([C])[C])[C]([C])[C]1[C];137.0939:[C]1[C][C]([C][C])[C]C1([C])[C]=O;147.1185:[C]1[C][C]([C]([C])[C])[C]([C]=[C])[C]1[C];160.1199:[C]1[C][C]([C]([C])[C])[C]([C]=[C][C])[C]1[C];161.0953:[C]1[C][C]=[C][C]2[C][C][C]C2([C])C1=O;174.1391:[C]1[C][C]([C]([C])[C])[C]([C]=C([C])[C])[C]1[C];175.1121:[C]1[C]C(=[C][C]2[C][C][C]C2([C])C1=O)[C];175.1487:[C][C][C]=[C][C]1[C]([C][C][C]1[C])[C]([C])[C];177.1282:[C]1[C][C]([C]([C])[C])[C]([C]=[C][C]=O)[C]1[C];193.1595:[C]1[C][C]([C]([C])[C])[C]([C]=C([C])[C]=O)[C]1[C];200.1528:[C]1[C]C(=[C][C]2[C]([C][C]C2([C])[C]1)[C]([C])[C])[C];201.1633:[C]1[C]C(=[C][C]2[C]([C][C]C2([C])[C]1)[C]([C])[C])[C];217.1594:[C]1[C]C(=[C][C]2[C]([C][C]C2([C])C1=O)[C]([C])[C])[C] 234.161979944 CNP0269476 C15H22O2 43.0179:[C2H2O]+H+;79.055:[C6H9-2H]+;81.0702:[C6H9]+;92.0576:[C7H10-2H]+;93.0707:[C7H10-H]+;95.0492:[C6H7O]+;95.0865:[C7H10]+H+;97.1022:[C7H12]+H+;107.0859:[C8H13-2H]+;111.0827:[C7H9O+H]+H+;121.1013:[C9H14-H]+;123.1178:[C9H16-H]+;125.0952:[C8H11O+H]+H+;135.08:[C9H11O]+;136.1213:[C10H17-H]+;137.0939:[C9H13O]+;147.1185:[C11H17-2H]+;160.1199:[C12H18-2H]+;161.0953:[C11H14O-H]+;174.1391:[C13H20-2H]+;175.1121:[C12H15O]+;175.1487:[C13H21-2H]+;177.1282:[C12H18O-H]+;193.1595:[C13H20O]+H+;200.1528:[C15H22-2H]+;201.1633:[C15H22-H]+;217.1594:[C15H22O-H]+ UHFFFAOYSA VYPYFZUEGQREKP 288.24300508295426 43.0179_37.3;79.055_58.6;81.0702_35.3;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;107.0859_233.1;111.0827_32.6;121.1013_46.0;123.1178_86.6;125.0952_73.3;135.08_34.6;136.1213_32.0;137.0939_28.6;147.1185_44.0;160.1199_159.8;161.0953_32.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;200.1528_32.0;201.1633_30.0;217.1594_50.0 27 63 722 722_CNP0269476 0.7011448662938041 0.3922052837100857 InChI=1S/C15H22O2/c1-10(2)5-8-14-15(4,16)12-7-6-11(3)9-13(12)17-14/h5,8-9,12-13,16H,6-7H2,1-4H3 796.0;1492.0;808.0;708.0;808.0;808.0;708.0;1268.0;1068.0;1168.0;708.0;1168.0;1068.0;1268.0;708.0;1044.0;808.0;708.0;972.0;1044.0;1616.0;1280.0;1180.0;1080.0;360.0 2 43.0179:[C]([C])[O];59.0481:[C]([C])([C])[O];79.055:[C]([C]=C([C])[C])=[C];81.0702:[C]([C]=C([C])[C])=[C];93.0707:[C]1[C]C([C])=[C][C][C]1;95.0492:[C]([C]=C([C])[C])=[C][O];95.0865:[C]1[C]C([C])=[C][C][C]1;103.0562:[C]([C]=C([C])[C])=[C][C][C];105.0697:[C]([C]=C([C])[C])=[C][C][C];107.0859:[C]([C]=C([C])[C])=[C][C][C];111.0827:[C]1[C]C([C])=[C][C]([C]1)[O];119.0852:[C]1[C]C([C])=[C][C][C]1[C][C];121.1013:[C]1[C]C([C])=[C][C][C]1[C][C];123.1178:[C]1[C]C([C])=[C][C][C]1[C][C];125.0952:[C]([C]=C([C])[C])=[C][C]([C])[O];135.08:[C]1[C]C([C])=[C][C]([C]1)O[C]=[C];137.0939:[C]1[C]C([C])=[C][C][C]1[C]([C])[O];161.0953:[C]1[C]C([C])=[C][C]2[C]1[C]([C])C(=[C])O2;175.1121:[C]1[C]C([C])=[C][C]2[C]1[C]([C])C(=[C][C])O2;177.1282:[C][C]C([C])=[C][C]O[C]=[C][C]=C([C])[C];193.1595:[C]([C]=C([C])[C])=[C]C([C])([C][C][C]=[C][C])[O];199.1477:[C]1[C]C([C])=[C][C][C]1[C]([C])[C]=[C][C]=C([C])[C];200.1528:[C]1[C]C([C])=[C][C][C]1[C]([C])[C]=[C][C]=C([C])[C];201.1633:[C]1[C]C([C])=[C][C][C]1[C]([C])[C]=[C][C]=C([C])[C];217.1594:[C]1[C]C([C])=[C][C]2[C]1[C]([C])C(=[C][C]=C([C])[C])O2 234.161979944 CNP0359229 C15H22O2 43.0179:[C2H4O-H]+;59.0481:[C3H5O+H]+H+;79.055:[C6H8-H]+;81.0702:[C6H8]+H+;93.0707:[C7H10-H]+;95.0492:[C6H8O-H]+;95.0865:[C7H10]+H+;103.0562:[C8H9-2H]+;105.0697:[C8H9]+;107.0859:[C8H9+H]+H+;111.0827:[C7H10O]+H+;119.0852:[C9H12-H]+;121.1013:[C9H12]+H+;123.1178:[C9H12+2H]+H+;125.0952:[C8H12O]+H+;135.08:[C9H11O]+;137.0939:[C9H14O-H]+;161.0953:[C11H13O]+;175.1121:[C12H14O]+H+;177.1282:[C12H17O]+;193.1595:[C13H18O+2H]+H+;199.1477:[C15H21-2H]+;200.1528:[C15H21-H]+;201.1633:[C15H21]+;217.1594:[C15H20O]+H+ UHFFFAOYSA ORTJVSXUILUUMF 287.5080479621662 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;93.0707_48.0;95.0492_49.3;95.0865_86.6;103.0562_34.6;105.0697_93.2;107.0859_233.1;111.0827_32.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;135.08_34.6;137.0939_28.6;161.0953_32.6;175.1121_36.0;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 25 63 722 722_CNP0359229 0.7005261098385352 0.3914290417173634 InChI=1S/C15H22O2/c1-9(2)13-8-14-11(4)5-6-12(14)10(3)7-15(13,16)17-14/h11-12,16H,3,5-8H2,1-2,4H3 1404.0;1504.0;1392.0;1504.0;1392.0;1492.0;1056.0;1404.0;1404.0;1504.0;972.0;1404.0;1404.0;1056.0;1404.0;1404.0;1256.0;1280.0;1180.0;1080.0;1504.0;360.0;1404.0;1404.0 2 43.0179:[C]([C])[O];79.055:C([C])([C])=[C][C][C];81.0702:[C]([C])[C]C(=[C])[C];95.0492:C(=[C])([C][C][O])[C][C];95.0865:[C]([C][C][C])[C][C]=[C];97.1022:[C]([C][C][C])[C][C]=[C];107.0859:[C](=[C])[C]([C])[C][C]([C])[C];111.0827:C([C])([C])=C([C])[C]([C])[O];121.1013:[C](=[C])[C]([C])[C]([C])[C]([C])[C];123.1178:C([C])([C])=[C][C][C][C]([C])[C];125.0952:C([C])([C])=[C][C][C]([C][C])[O];135.08:C([C])([C])=[C][C]([C]C(=[C])[C])[O];136.1213:C(=[C])([C])[C]([C])[C]([C])[C]([C])[C];137.0939:[C](=[C])[C]([C])C([C])([C]([C])[C])[O];161.0953:C([C])([C])=C1[C][C]2[C]C(=[C])[C][C]1O2;174.1391:C([C])([C])=[C][C][C]([C]([C])[C])[C]([C])[C]=[C];175.1121:[C]1[C][C]([C])C23[C][C][C]([C]C(=[C])[C]12)O3;175.1487:C([C])([C])=[C][C][C]([C]([C])[C])[C]([C])[C]=[C];177.1282:[C]1[C][C]([C])C2([C]C(=C([C])[C])[C]O2)[C]1;193.1595:[C]1[C][C]([C])C2([C]C(=C([C])[C])[C]([C])O2)[C]1;199.1477:[C]1[C][C]([C])[C]2[C]C(=C([C])[C])[C][C]C(=[C])[C]12;200.1528:[C]1[C][C]([C])[C]2[C]C(=C([C])[C])[C][C]C(=[C])[C]12;201.1633:[C]1[C][C]([C])[C]2[C]C(=C([C])[C])[C][C]C(=[C])[C]12;217.1594:[C]1[C][C]([C])C23[C]C(=C([C])[C])[C]([C]C(=[C])[C]12)O3 234.161979944 CNP0163963 C15H22O2 43.0179:[C2H3O]+;79.055:[C6H8-H]+;81.0702:[C6H9]+;95.0492:[C6H8O-H]+;95.0865:[C7H11]+;97.1022:[C7H11+H]+H+;107.0859:[C8H11]+;111.0827:[C7H11O]+;121.1013:[C9H13]+;123.1178:[C9H14]+H+;125.0952:[C8H12O]+H+;135.08:[C9H12O-H]+;136.1213:[C10H15]+H+;137.0939:[C9H13O]+;161.0953:[C11H12O]+H+;174.1391:[C13H19-H]+;175.1121:[C12H14O]+H+;175.1487:[C13H19]+;177.1282:[C12H16O]+H+;193.1595:[C13H18O+2H]+H+;199.1477:[C15H21-2H]+;200.1528:[C15H21-H]+;201.1633:[C15H21]+;217.1594:[C15H20O]+H+ UHFFFAOYSA DEBDFZGNZTYPMF 286.93901988084434 43.0179_37.3;79.055_58.6;81.0702_35.3;95.0492_49.3;95.0865_86.6;97.1022_46.6;107.0859_233.1;111.0827_32.6;121.1013_46.0;123.1178_86.6;125.0952_73.3;135.08_34.6;136.1213_32.0;137.0939_28.6;161.0953_32.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 24 63 722 722_CNP0163963 0.701380733410769 0.3908635589498904 InChI=1S/C15H22O2/c1-6-13-9(4)14-12(10(5)17-13)7-11(8(2)3)15(14)16/h6,8,10-12,14H,1,7H2,2-5H3 808.0;1504.0;1056.0;1156.0;1044.0;1492.0;1392.0;1156.0;1539.0;696.0;1516.0;1416.0;1616.0;696.0;1516.0;796.0;1451.0;696.0;1244.0;1551.0;1451.0;1056.0;1451.0;1056.0;1044.0;1663.0;1563.0;820.0 2 43.0179:[C]([C])[O];59.0481:[C]([C])([C])[O];79.055:[C](=[C])[C]=C([C])[C];81.0702:[C](=[C])[C]=C([C])[C];95.0492:[C](=[C])C(=[C])O[C][C];95.0865:[C]([C])([C])[C][C][C][C];97.1022:[C]([C])([C])[C][C][C][C];106.0406:[C](=[C])[C]=C([C])[C][C]=O;107.0859:[C]([C])([C])[C]1[C][C][C][C]1;111.0827:[C](=[C])C(=[C][C])O[C][C];119.0852:[C](=[C])[C]=C([C])[C][C][C][C];121.1013:[C](=[C])[C]=C([C])[C][C][C][C];123.1178:[C](=[C])[C]=C([C])[C][C][C][C];125.0952:[C]([C])([C])[C]1[C][C][C]C1=O;133.1007:[C](=[C])[C]=C([C])[C][C]([C])[C][C];135.08:[C](=[C])C1=C([C])[C][C][C]([C])O1;136.1213:[C]([C])([C])[C]1[C][C]([C][C])[C][C]1;137.0939:[C](=[C])C1=C([C])[C][C][C]([C])O1;161.0953:[C](=[C])C1=C([C])[C][C]([C][C])[C]([C])O1;173.1335:[C](=[C])[C]=C([C])[C]1[C][C][C]([C]([C])[C])[C]1;174.1391:[C](=[C])[C]=C([C])[C]1[C][C][C]([C]([C])[C])[C]1;175.1121:[C](=[C])[C]=C([C])[C]1[C][C][C]([C][C])C1=O;175.1487:[C](=[C])[C]=C([C])[C]1[C][C][C]([C]([C])[C])[C]1;177.1282:[C](=[C])[C]=C([C])[C]C([C]([C])[C]([C])[C])=O;193.1595:[C](=[C])C(=[C][C])O[C]([C])[C][C][C][C]([C])[C];200.1528:[C](=[C])[C]=C([C])[C]1[C]([C][C]([C]([C])[C])[C]1)[C][C];201.1633:[C](=[C])[C]=C([C])[C]1[C]([C][C]([C]([C])[C])[C]1)[C][C];217.1594:[C](=[C])[C]=C([C])[C]1[C]([C][C]([C]([C])[C])C1=O)[C][C] 234.161979944 CNP0297640 C15H22O2 43.0179:[C2H4O-H]+;59.0481:[C3H5O+H]+H+;79.055:[C6H7]+;81.0702:[C6H7+H]+H+;95.0492:[C6H7O]+;95.0865:[C7H12-H]+;97.1022:[C7H12]+H+;106.0406:[C7H7O-H]+;107.0859:[C8H12-H]+;111.0827:[C7H10O]+H+;119.0852:[C9H12-H]+;121.1013:[C9H12]+H+;123.1178:[C9H12+2H]+H+;125.0952:[C8H12O]+H+;133.1007:[C10H14-H]+;135.08:[C9H12O-H]+;136.1213:[C10H16]+;137.0939:[C9H12O]+H+;161.0953:[C11H15O-2H]+;173.1335:[C13H18-H]+;174.1391:[C13H18]+;175.1121:[C12H15O]+;175.1487:[C13H18]+H+;177.1282:[C12H17O]+;193.1595:[C13H21O]+;200.1528:[C15H22-2H]+;201.1633:[C15H22-H]+;217.1594:[C15H22O-H]+ UHFFFAOYSA IUUUJUZBSOKEIH 286.5244899053823 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;95.0492_49.3;95.0865_86.6;97.1022_46.6;106.0406_27.3;107.0859_233.1;111.0827_32.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;161.0953_32.6;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;200.1528_32.0;201.1633_30.0;217.1594_50.0 28 63 722 722_CNP0297640 0.7002029461251662 0.3894447840264574 InChI=1S/C15H22O2/c1-8-5-6-10(16)9-7-11(17)12-13(14(12,2)3)15(8,9)4/h8-9,12-13H,5-7H2,1-4H3 696.0;1539.0;1439.0;1639.0;1539.0;796.0;1392.0;1392.0;1539.0;696.0;1539.0;1392.0;696.0;1539.0;1044.0;1492.0;796.0;1639.0;1244.0;1639.0;1244.0;1539.0;796.0;696.0;1686.0;1586.0;843.0 2 43.0179:[C]([C])=O;79.055:[C]1([C])[C]C1([C])[C];81.0702:[C]1([C])[C]C1([C])[C];92.0576:[C]([C])[C]1[C]C1([C])[C];93.0707:[C]([C])[C]1[C]C1([C])[C];95.0492:[C]1([C]=O)[C]C1([C])[C];95.0865:[C]1([C]C1([C])[C])[C][C];97.1022:[C]([C])([C])[C]([C])[C][C];107.0859:[C]1[C][C]([C])[C]([C])[C][C]1;111.0827:C([C])([C]1[C]C1([C])[C])=O;121.1013:[C]1[C][C]([C])[C]([C])[C]([C])[C]1;123.1178:[C]([C])[C]([C])[C]1[C]C1([C])[C];125.0952:[C]1[C][C]([C])[C]([C])[C]C1=O;133.1007:[C]1[C][C][C]2[C](C2([C])[C])[C]1[C];135.08:[C]1[C]C([C]2[C]([C]2[C])[C]1[C])=O;136.1213:[C]([C])([C])[C]([C])[C]1[C]C1([C])[C];137.0939:[C]1[C][C]([C])[C]([C])[C]([C])C1=O;160.1199:[C]([C])C1([C])[C][C][C][C]2[C]1C2([C])[C];161.0953:[C]1[C]C([C]2[C](C2([C])[C])C1([C])[C])=O;174.1391:[C]([C])([C])C1([C])[C][C][C][C]2[C]1C2([C])[C];175.1121:[C]1[C][C]C([C])([C]C1=O)[C]2[C]C2([C])[C];175.1487:[C]([C])([C])C1([C])[C][C][C][C]2[C]1C2([C])[C];177.1282:[C]([C])C1([C])[C][C]C([C]2[C]1C2([C])[C])=O;193.1595:[C]([C])([C])C1([C])[C][C]C([C]2[C]1C2([C])[C])=O;200.1528:[C]1[C][C]([C])C2([C])[C]([C][C][C]3[C]2C3([C])[C])[C]1;201.1633:[C]1[C][C]([C])C2([C])[C]([C][C][C]3[C]2C3([C])[C])[C]1;217.1594:[C]1[C][C]([C])C2([C])[C]([C]C([C]3[C]2C3([C])[C])=O)[C]1 234.161979944 CNP0125667 C15H22O2 43.0179:[C2H2O]+H+;79.055:[C6H8-H]+;81.0702:[C6H8]+H+;92.0576:[C7H10-2H]+;93.0707:[C7H10-H]+;95.0492:[C6H8O-H]+;95.0865:[C7H11]+;97.1022:[C7H12]+H+;107.0859:[C8H12-H]+;111.0827:[C7H10O]+H+;121.1013:[C9H14-H]+;123.1178:[C9H15]+;125.0952:[C8H12O]+H+;133.1007:[C10H14-H]+;135.08:[C9H11O]+;136.1213:[C10H17-H]+;137.0939:[C9H14O-H]+;160.1199:[C12H18-2H]+;161.0953:[C11H15O-2H]+;174.1391:[C13H20-2H]+;175.1121:[C12H17O-2H]+;175.1487:[C13H20-H]+;177.1282:[C12H18O-H]+;193.1595:[C13H20O]+H+;200.1528:[C15H22-2H]+;201.1633:[C15H22-H]+;217.1594:[C15H22O-H]+ UHFFFAOYSA OAZXHCVVSKAMMX 285.484449840457 43.0179_37.3;79.055_58.6;81.0702_35.3;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;107.0859_233.1;111.0827_32.6;121.1013_46.0;123.1178_86.6;125.0952_73.3;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;160.1199_159.8;161.0953_32.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;200.1528_32.0;201.1633_30.0;217.1594_50.0 27 63 722 722_CNP0125667 0.6982449360491328 0.3876915103891311 InChI=1S/C15H22O2/c1-4-5-6-7-8-9-10-11-12-17-15(16)13-14(2)3/h14H,4-5,10-13H2,1-3H3 708.0;708.0;837.0;937.0;348.0;348.0;448.0;1197.0;796.0;808.0;348.0;708.0;448.0;1291.0;808.0;348.0;448.0;1291.0;360.0;708.0;908.0;1091.0;1091.0;1191.0;843.0 2 43.0179:[C]([C])=O;59.0481:[C]([C])[C][O];79.055:[C]([C])[C]C#C[C];81.0702:[C]([C])[C]C#C[C];91.0546:[C]([C])[C]C#CC#[C];92.0576:[C]([C])[C]C#CC#[C];93.0707:[C]([C])[C]C#CC#[C];95.0492:C([C])#C[C][C][C][O];103.0562:[C]([C])C#CC#C[C][C];105.0445:C(#[C])C#C[C][C][C][O];105.0697:[C]([C])[C]C#CC#C[C];106.0406:C(#[C])C#C[C][C][C][O];107.0859:[C]([C])[C]C#CC#C[C];111.0827:[C]([C])O[C][C][C]([C])[C];117.0696:[C]([C])C#CC#C[C][C][C];119.0852:[C]([C])[C]C#CC#C[C][C];121.1013:[C]([C])[C]C#CC#C[C][C];125.0952:[C]([C])[C]O[C][C][C]([C])[C];133.1007:[C]([C])[C]C#CC#C[C][C][C];135.08:[C]([C])C#CC#C[C][C][C][O];137.0939:[C]([C])C#CC#C[C][C][C][O];161.0953:[C]([C])[C]C#CC#C[C][C][C]O[C];175.1121:C(#[C])C#C[C][C][C]O[C][C][C]([C])[C];177.1282:C(#[C])C#C[C][C][C]O[C][C][C]([C])[C];217.1594:[C]([C])[C]C#CC#C[C][C][C]O[C][C][C]([C])[C] 234.161979944 CNP0279487 C15H22O2 43.0179:[C2H2O]+H+;59.0481:[C3H6O]+H+;79.055:[C6H7]+;81.0702:[C6H7+H]+H+;91.0546:[C7H7]+;92.0576:[C7H7]+H+;93.0707:[C7H7+H]+H+;95.0492:[C6H6O]+H+;103.0562:[C8H8-H]+;105.0445:[C7H6O-H]+;105.0697:[C8H9]+;106.0406:[C7H6O]+;107.0859:[C8H9+H]+H+;111.0827:[C7H13O-2H]+;117.0696:[C9H10-H]+;119.0852:[C9H11]+;121.1013:[C9H11+H]+H+;125.0952:[C8H15O-2H]+;133.1007:[C10H13]+;135.08:[C9H10O]+H+;137.0939:[C9H10O+2H]+H+;161.0953:[C11H13O]+;175.1121:[C12H15O]+;177.1282:[C12H15O+H]+H+;217.1594:[C15H22O-H]+ UHFFFAOYSA NVMLEKVHEUTCIU 284.1992038176527 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;103.0562_34.6;105.0445_28.6;105.0697_93.2;106.0406_27.3;107.0859_233.1;111.0827_32.6;117.0696_86.6;119.0852_193.1;121.1013_46.0;125.0952_73.3;133.1007_126.5;135.08_34.6;137.0939_28.6;161.0953_32.6;175.1121_36.0;177.1282_73.3;217.1594_50.0 25 63 722 722_CNP0279487 0.6982893330769334 0.3860360107610817 InChI=1S/C15H22O2/c1-7-5-11-15(17-11)8(2)10(16)6-9-13(12(7)15)14(9,3)4/h7-9,11-13H,5-6H2,1-4H3 696.0;1516.0;796.0;1639.0;1539.0;796.0;1392.0;1392.0;1516.0;696.0;1539.0;1044.0;696.0;1516.0;1404.0;796.0;1516.0;1616.0;1244.0;1616.0;1244.0;1516.0;796.0;696.0;1663.0;1563.0;820.0 2 43.0179:[C]([C])=O;79.055:[C]1([C])[C][C][C][C]1;81.0702:[C]1([C])[C]C1([C])[C];92.0576:[C]1([C][C])[C]C1([C])[C];93.0707:[C]1([C][C])[C]C1([C])[C];95.0492:[C]1([C])[C][C]2[C]([C]1)O2;95.0865:[C]1([C])[C]([C])C1([C])[C];97.1022:[C]([C])[C][C][C]([C])[C];107.0859:[C]1([C])[C][C][C]([C][C])[C]1;111.0827:[C]1([C][C]=O)[C]C1([C])[C];121.1013:[C]([C])[C][C][C]1[C]C1([C])[C];123.1178:[C]([C])[C][C]1[C]([C])C1([C])[C];125.0952:[C]1([C])[C][C]2C([C][C])([C]1)O2;135.08:[C]1([C])[C][C][C]([C]([C])[C]=O)[C]1;136.1213:[C]([C])([C][C])[C][C]1[C]C1([C])[C];137.0939:[C]([C])C([C][C]1[C]C1([C])[C])=O;147.1185:[C]1([C])[C][C][C][C]1[C]2[C]C2([C])[C];160.1199:[C]1([C])[C][C][C][C]1[C]2[C]([C])C2([C])[C];161.0953:[C]1[C][C]2[C]([C]1[C]3[C]([C])C3([C])[C])O2;174.1391:[C]1([C])[C][C][C]([C][C])[C]1[C]2[C]C2([C])[C];175.1121:[C]1[C][C]2C([C][C])([C]1[C]3[C]C3([C])[C])O2;175.1487:[C]1([C])[C][C][C]([C][C])[C]1[C]2[C]C2([C])[C];177.1282:[C]1([C])[C][C]2[C]([C]1[C]3[C]([C])C3([C])[C])O2;193.1595:[C]1([C])[C][C]2C([C][C])([C]1[C]3[C]C3([C])[C])O2;200.1528:[C]1([C])[C][C][C]2[C]([C])[C][C][C]3[C]([C]12)C3([C])[C];201.1633:[C]1([C])[C][C][C]2[C]([C])[C][C][C]3[C]([C]12)C3([C])[C];217.1594:[C]1([C])[C][C][C]2[C]([C])C([C][C]3[C]([C]12)C3([C])[C])=O 234.161979944 CNP0326201 C15H22O2 43.0179:[C2H2O]+H+;79.055:[C6H8-H]+;81.0702:[C6H10-H]+;92.0576:[C7H10-2H]+;93.0707:[C7H10-H]+;95.0492:[C6H8O-H]+;95.0865:[C7H11]+;97.1022:[C7H12]+H+;107.0859:[C8H12-H]+;111.0827:[C7H10O]+H+;121.1013:[C9H14-H]+;123.1178:[C9H15]+;125.0952:[C8H12O]+H+;135.08:[C9H12O-H]+;136.1213:[C10H16]+;137.0939:[C9H14O-H]+;147.1185:[C11H16-H]+;160.1199:[C12H18-2H]+;161.0953:[C11H15O-2H]+;174.1391:[C13H20-2H]+;175.1121:[C12H17O-2H]+;175.1487:[C13H20-H]+;177.1282:[C12H18O-H]+;193.1595:[C13H20O]+H+;200.1528:[C15H22-2H]+;201.1633:[C15H22-H]+;217.1594:[C15H22O-H]+ UHFFFAOYSA LDDQBOJJVLRDTL 282.9856315221444 43.0179_37.3;79.055_58.6;81.0702_35.3;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;107.0859_233.1;111.0827_32.6;121.1013_46.0;123.1178_86.6;125.0952_73.3;135.08_34.6;136.1213_32.0;137.0939_28.6;147.1185_44.0;160.1199_159.8;161.0953_32.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;200.1528_32.0;201.1633_30.0;217.1594_50.0 27 63 722 722_CNP0326201 0.6978759892274953 0.3859939992049462 InChI=1S/C15H22O2/c1-8(2)10-4-5-11-14-12(7-10)9(3)6-13(14)17-15(11)16/h9-14H,1,4-7H2,2-3H3 1404.0;1244.0;796.0;1604.0;1492.0;1604.0;796.0;696.0;1492.0;1404.0;1492.0;1044.0;1404.0;1504.0;1144.0;1404.0;1256.0;1604.0;1256.0;1156.0;1268.0;1056.0;1068.0;1156.0;1663.0;1563.0;820.0 2 43.0179:[C]([C])[O];79.055:[C][C][C]([C])[C]=[C];81.0702:C(=[C])([C])[C]([C])[C];92.0576:[C]1([C])[C][C][C]([C])[C]1;93.0707:C(=[C])([C])[C][C][C][C];95.0492:[C]1([C])[C][C]([C][C]1)[O];95.0865:[C][C][C]([C])C(=[C])[C];97.1022:[C][C][C]([C])C(=[C])[C];107.0859:C(=[C])([C])[C]([C])[C][C][C];111.0827:[C]1([C])[C][C]([C][C]1[C])[O];121.1013:C(=[C])([C])[C][C][C]([C][C])[C];123.1178:C(=[C])([C])[C]([C])[C][C][C][C];125.0952:[C]1([C])[C][C]([C]([C][C])[C]1)[O];135.08:[C]([C][C]C(=[C])[C])[C]([C])[C]=O;136.1213:[C][C][C]([C][C][C][C])C(=[C])[C];137.0939:[C]([C][C]([C])C(=[C])[C])[C][C]=O;147.1185:[C]1[C][C][C][C]2[C]([C])[C][C][C]2[C]1;160.1199:[C]1[C][C]([C][C][C]([C]1)[C][C])C(=[C])[C];173.1335:[C]1[C][C]([C][C]2[C]([C])[C][C][C]2[C]1)[C]=[C];174.1391:[C]1[C][C]([C][C]2[C]([C])[C][C][C]2[C]1)[C]=[C];175.1121:[C]1[C][C][C][C]2[C]([C])[C][C][C]2[C]1[C]=O;175.1487:[C]1[C][C]([C][C]2[C]([C])[C][C][C]2[C]1)[C]=[C];177.1282:[C]1[C][C][C][C]2[C]([C])[C][C][C]2[C]1[C]=O;193.1595:[C]1[C][C]([C][C]2[C]([C])[C][C]([C]2[C]1)[O])[C]=[C];200.1528:[C]1[C][C]([C][C]2[C]([C])[C][C][C]2[C]1[C])C(=[C])[C];201.1633:[C]1[C][C]([C][C]2[C]([C])[C][C][C]2[C]1[C])C(=[C])[C];217.1594:[C]1[C][C]([C][C]2[C]([C])[C][C][C]2[C]1[C]=O)C(=[C])[C] 234.161979944 CNP0346210 C15H22O2 43.0179:[C2H3O]+;79.055:[C6H9-2H]+;81.0702:[C6H10-H]+;92.0576:[C7H10-2H]+;93.0707:[C7H10-H]+;95.0492:[C6H9O-2H]+;95.0865:[C7H12-H]+;97.1022:[C7H12]+H+;107.0859:[C8H12-H]+;111.0827:[C7H11O]+;121.1013:[C9H14-H]+;123.1178:[C9H15]+;125.0952:[C8H12O]+H+;135.08:[C9H12O-H]+;136.1213:[C10H17-H]+;137.0939:[C9H13O]+;147.1185:[C11H17-2H]+;160.1199:[C12H18-2H]+;173.1335:[C13H19-2H]+;174.1391:[C13H19-H]+;175.1121:[C12H17O-2H]+;175.1487:[C13H19]+;177.1282:[C12H17O]+;193.1595:[C13H19O+H]+H+;200.1528:[C15H22-2H]+;201.1633:[C15H22-H]+;217.1594:[C15H22O-H]+ UHFFFAOYSA RDYUBCVSUYWYDA 282.9548347404638 43.0179_37.3;79.055_58.6;81.0702_35.3;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;107.0859_233.1;111.0827_32.6;121.1013_46.0;123.1178_86.6;125.0952_73.3;135.08_34.6;136.1213_32.0;137.0939_28.6;147.1185_44.0;160.1199_159.8;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;200.1528_32.0;201.1633_30.0;217.1594_50.0 27 63 722 722_CNP0346210 0.6969911022377401 0.385613066135576 InChI=1S/C15H22O2/c1-9(2)7-13(16)15-11(4)12-6-5-10(3)8-14(12)17-15/h8-9,12,14-15H,4-7H2,1-3H3 696.0;1056.0;1044.0;1504.0;1404.0;808.0;1044.0;708.0;1856.0;1256.0;1056.0;1508.0;1044.0;708.0;808.0;708.0;708.0;1268.0;1068.0;696.0;1268.0;708.0;1068.0;1068.0;1168.0;1439.0;1663.0;1563.0;820.0 2 43.0179:[C]([C])=O;79.055:[C]1[C][C]=[C][C][C]1;81.0702:[C]([C]C([C])=[C])[C];91.0546:[C]([C])=[C][C][C][C]=[C];92.0576:[C]([C])=[C][C][C][C]=[C];93.0707:[C]1[C]C([C])=[C][C][C]1;95.0492:C1(=[C])[C]([C])[C]O[C]1;95.0865:[C]1[C]C([C])=[C][C][C]1;97.1022:[C]([C][C][C])[C][C]=[C];103.0562:[C]1[C][C]=[C][C][C]1[C]=[C];105.0697:[C]1[C][C]=[C][C][C]1[C]=[C];106.0406:C1(=[C])[C]([C])[C]([C])O[C]1;107.0859:[C]([C]C([C])=[C])[C][C]=[C];111.0827:[C]1[C]C([C])=[C][C]([C]1)[O];119.0852:[C]1[C]C([C])=[C][C][C]1[C]=[C];121.1013:[C]1[C]C([C])=[C][C][C]1[C]=[C];125.0952:[C]([C])([C])[C]C([C][C]=[C])=O;131.0851:[C]1[C]C([C])=[C][C][C]1C(=[C])[C];133.1007:[C]1[C]C([C])=[C][C][C]1C(=[C])[C];135.08:[C]1[C][C]=[C][C]2[C]1C(=[C])[C]O2;136.1213:[C]1[C]C([C])=[C][C][C]1C(=[C])[C];137.0939:[C]1[C]C([C])=[C][C]([C]1[C]=[C])[O];161.0953:[C]1[C]C([C])=[C][C][C]1C(=[C])[C][C]=O;175.1121:[C]1[C]C([C])=[C][C][C]1C(=[C])[C]C([C])=O;177.1282:[C]1[C]C([C])=[C][C][C]1C(=[C])[C]C([C])=O;193.1595:[C]1[C]C([C])=[C][C]([C]1)O[C][C][C][C]([C])[C];200.1528:[C]1[C]C([C])=[C][C][C]1C(=[C])[C][C][C][C]([C])[C];201.1633:[C]1[C]C([C])=[C][C][C]1C(=[C])[C][C][C][C]([C])[C];217.1594:[C]1[C]C([C])=[C][C][C]1C(=[C])[C]C([C][C]([C])[C])=O 234.161979944 CNP0326682 C15H22O2 43.0179:[C2H2O]+H+;79.055:[C6H7]+;81.0702:[C6H9]+;91.0546:[C7H8-H]+;92.0576:[C7H8]+;93.0707:[C7H10-H]+;95.0492:[C6H7O]+;95.0865:[C7H10]+H+;97.1022:[C7H10+2H]+H+;103.0562:[C8H9-2H]+;105.0697:[C8H9]+;106.0406:[C7H8O-2H]+;107.0859:[C8H11]+;111.0827:[C7H10O]+H+;119.0852:[C9H12-H]+;121.1013:[C9H12]+H+;125.0952:[C8H12O]+H+;131.0851:[C10H13-2H]+;133.1007:[C10H13]+;135.08:[C9H10O]+H+;136.1213:[C10H13+2H]+H+;137.0939:[C9H12O]+H+;161.0953:[C11H13O]+;175.1121:[C12H15O]+;177.1282:[C12H15O+H]+H+;193.1595:[C13H20O]+H+;200.1528:[C15H22-2H]+;201.1633:[C15H22-H]+;217.1594:[C15H22O-H]+ UHFFFAOYSA IHICBXCECHBHGF 282.67558984569126 43.0179_37.3;79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;103.0562_34.6;105.0697_93.2;106.0406_27.3;107.0859_233.1;111.0827_32.6;119.0852_193.1;121.1013_46.0;125.0952_73.3;131.0851_93.2;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;161.0953_32.6;175.1121_36.0;177.1282_73.3;193.1595_27.3;200.1528_32.0;201.1633_30.0;217.1594_50.0 29 63 722 722_CNP0326682 0.6973564926104318 0.3843888118317267 InChI=1S/C15H22O2/c1-12-5-4-9-15(2,3)14(12)7-6-13(11-17)8-10-16/h8,10-11,14H,1,4-7,9H2,2-3H3 612.0;1244.0;1044.0;1244.0;1044.0;1044.0;1044.0;1508.0;796.0;1508.0;796.0;348.0;1308.0;1044.0;448.0;1044.0;1244.0;896.0;1160.0;796.0;960.0;612.0;1686.0;1586.0;843.0 2 43.0179:[C]([C])=O;79.055:[C]([C])C(=[C])[C][C];81.0702:[C]([C])C(=[C])[C][C];93.0707:[C](=[C])[C]([C])[C]([C])[C];95.0492:[C]([C]C(=[C])[C]=O)[C];95.0865:[C](=[C])[C]([C])[C]([C])[C];97.1022:[C]([C])C([C])([C])[C][C];106.0406:[C]([C][C][C]=O)[C][C]=[C];107.0859:[C]1[C][C][C]([C])[C]C1=[C];111.0827:[C]([C][C][C]=O)[C][C]=[C];121.1013:[C]1[C][C][C]([C])[C]([C])C1=[C];123.1178:[C]1[C][C]C([C])([C])[C]C1=[C];125.0952:[C]([C][C][C]=O)[C][C]([C])[C];135.08:[C]([C]C(=[C])[C]=O)[C]C(=[C])[C];136.1213:[C]1[C][C]C([C])([C])[C]([C])C1=[C];137.0939:[C]([C]C(=[C])[C]=O)[C][C]([C])[C];161.0953:[C]([C]C(=[C])[C]=O)[C]([C]=[C])[C]([C])[C];174.1391:[C]1[C][C]C([C])([C])[C]([C][C][C]=[C])C1=[C];175.1121:[C]1[C][C][C]([C])[C]([C][C][C][C]=O)C1=[C];175.1487:[C]1[C][C]C([C])([C])[C]([C][C][C]=[C])C1=[C];177.1282:[C]1[C][C][C]([C])[C]([C][C][C][C]=O)C1=[C];193.1595:[C]1[C][C]C([C])([C])[C]([C][C][C][C]=O)C1=[C];200.1528:[C]1[C][C]C([C])([C])[C]([C][C]C(=[C][C])[C])C1=[C];201.1633:[C]1[C][C]C([C])([C])[C]([C][C]C(=[C][C])[C])C1=[C];217.1594:[C]1[C][C]C([C])([C])[C]([C][C]C(=[C][C])[C]=O)C1=[C] 234.161979944 CNP0136011 C15H22O2 43.0179:[C2H2O]+H+;79.055:[C6H9-2H]+;81.0702:[C6H9]+;93.0707:[C7H11-2H]+;95.0492:[C6H7O]+;95.0865:[C7H11]+;97.1022:[C7H13]+;106.0406:[C7H8O-2H]+;107.0859:[C8H12-H]+;111.0827:[C7H8O+2H]+H+;121.1013:[C9H14-H]+;123.1178:[C9H15]+;125.0952:[C8H12O]+H+;135.08:[C9H11O]+;136.1213:[C10H17-H]+;137.0939:[C9H13O]+;161.0953:[C11H15O-2H]+;174.1391:[C13H20-2H]+;175.1121:[C12H17O-2H]+;175.1487:[C13H20-H]+;177.1282:[C12H17O]+;193.1595:[C13H20O]+H+;200.1528:[C15H22-2H]+;201.1633:[C15H22-H]+;217.1594:[C15H22O-H]+ UHFFFAOYSA TYSODAIFERNCLV 281.778144095396 43.0179_37.3;79.055_58.6;81.0702_35.3;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;106.0406_27.3;107.0859_233.1;111.0827_32.6;121.1013_46.0;123.1178_86.6;125.0952_73.3;135.08_34.6;136.1213_32.0;137.0939_28.6;161.0953_32.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;200.1528_32.0;201.1633_30.0;217.1594_50.0 25 63 722 722_CNP0136011 0.6959951456605293 0.383743239935698 InChI=1S/C15H22O2/c1-10(2)12-4-5-13(16)15-8-6-11(3)14(15,17-15)9-7-12/h11-12H,1,4-9H2,2-3H3 696.0;1244.0;796.0;1616.0;1244.0;796.0;796.0;696.0;1616.0;1504.0;696.0;1504.0;1404.0;696.0;1244.0;1404.0;796.0;1616.0;1244.0;1616.0;1244.0;1516.0;796.0;696.0;1663.0;1563.0;820.0 2 43.0179:[C]([C])=O;79.055:[C][C][C]([C])[C]=[C];81.0702:C(=[C])([C])[C]([C])[C];92.0576:[C]1[C][C]([C])[C]([C])[C]1;93.0707:[C][C][C]([C][C])[C]=[C];95.0492:[C]1[C][C]([C])[C]2[C]1O2;95.0865:[C][C][C]([C])C(=[C])[C];97.1022:[C][C][C]([C])C(=[C])[C];106.0406:[C]1[C][C]([C])[C][C]1[C]=O;107.0859:[C]([C][C]([C])C(=[C])[C])[C];111.0827:[C]1[C][C]([C])C2([C])[C]1O2;121.1013:[C]([C][C]C(=[C])[C])[C][C][C];123.1178:[C]([C][C]C(=[C])[C])[C][C][C];125.0952:[C]([C][C]([C])C(=[C])[C])[C]=O;135.08:[C]1[C][C]([C])C2([C][C][C])[C]1O2;136.1213:[C]([C][C]([C])C(=[C])[C])[C][C][C];137.0939:[C]([C][C]([C][C])C(=[C])[C])[C]=O;160.1199:[C]1[C][C]([C])[C]([C][C][C]C(=[C])[C])[C]1;161.0953:[C]1[C][C]([C])C2([C][C][C][C]=[C])[C]1O2;174.1391:[C]1[C][C]([C])[C]([C][C][C]([C])C(=[C])[C])[C]1;175.1121:[C]1[C][C]([C])C2([C][C][C]([C])[C]=[C])[C]1O2;175.1487:[C]1[C][C]([C])[C]([C][C][C]([C])C(=[C])[C])[C]1;177.1282:[C]1[C][C]([C])C2([C][C][C]C(=[C])[C])[C]1O2;193.1595:[C]1[C][C]([C])C2([C][C][C]([C])C(=[C])[C])[C]1O2;200.1528:[C]1[C][C]([C][C][C]2[C]([C])[C][C][C]2[C]1)C(=[C])[C];201.1633:[C]1[C][C]([C][C][C]2[C]([C])[C][C][C]2[C]1)C(=[C])[C];217.1594:[C]1[C][C]([C][C][C]2[C]([C])[C][C][C]2C1=O)C(=[C])[C] 234.161979944 CNP0203497 C15H22O2 43.0179:[C2H2O]+H+;79.055:[C6H9-2H]+;81.0702:[C6H10-H]+;92.0576:[C7H10-2H]+;93.0707:[C7H11-2H]+;95.0492:[C6H8O-H]+;95.0865:[C7H12-H]+;97.1022:[C7H12]+H+;106.0406:[C7H8O-2H]+;107.0859:[C8H12-H]+;111.0827:[C7H10O]+H+;121.1013:[C9H14-H]+;123.1178:[C9H14]+H+;125.0952:[C8H12O]+H+;135.08:[C9H13O-2H]+;136.1213:[C10H16]+;137.0939:[C9H14O-H]+;160.1199:[C12H18-2H]+;161.0953:[C11H15O-2H]+;174.1391:[C13H20-2H]+;175.1121:[C12H17O-2H]+;175.1487:[C13H20-H]+;177.1282:[C12H18O-H]+;193.1595:[C13H20O]+H+;200.1528:[C15H22-2H]+;201.1633:[C15H22-H]+;217.1594:[C15H22O-H]+ UHFFFAOYSA UHZUQJMIYUEZGO 281.3049043830425 43.0179_37.3;79.055_58.6;81.0702_35.3;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;106.0406_27.3;107.0859_233.1;111.0827_32.6;121.1013_46.0;123.1178_86.6;125.0952_73.3;135.08_34.6;136.1213_32.0;137.0939_28.6;160.1199_159.8;161.0953_32.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;200.1528_32.0;201.1633_30.0;217.1594_50.0 27 63 722 722_CNP0203497 0.6969400751815898 0.3835859382070478 InChI=1S/C15H22O2/c1-9-5-6-13-15(9,4)14(3)7-11(16)10(2)12(8-14)17-13/h10,12-13H,1,5-8H2,2-4H3 696.0;1504.0;1056.0;1156.0;808.0;1056.0;708.0;1404.0;1492.0;708.0;1404.0;1392.0;708.0;1492.0;1392.0;1392.0;1516.0;1616.0;1244.0;1616.0;1244.0;1516.0;796.0;696.0;1663.0;1563.0;820.0 2 43.0179:[C]([C])=O;59.0481:[C]([C])[C][O];79.055:[C]1[C]C(=[C])[C][C]1;81.0702:[C]1[C]C(=[C])[C][C]1;93.0707:[C]1[C]C(=[C])[C]([C])[C]1;95.0492:[C]1[C]C(=[C])[C][C]1[O];95.0865:[C]1[C]C(=[C])[C]([C])[C]1;97.1022:[C]([C])[C][C][C]([C])[C];107.0859:C(=[C])([C])[C]([C])[C]([C])[C];111.0827:[C]1[C]C(=[C])[C]([C])[C]1[O];121.1013:C(=[C])([C])C([C])([C][C])[C][C];123.1178:C(=[C])([C])[C]([C])C([C])([C])[C];125.0952:[C]1([C])C([C][C]([C])[C][C]1)=O;135.08:C(=[C])([C])[C]([C])[C]([C])[C][C]=O;136.1213:[C][C]C(=[C])[C]([C])C([C])([C])[C];137.0939:C(=[C])([C])[C]([C])[C]([C])[C][C]=O;147.1185:[C]1[C]C(=[C])C([C])([C]1)[C]([C])[C][C];160.1199:[C]1[C]C(=[C])C([C])([C]1)C([C])([C])[C][C];161.0953:[C]1[C]C(=[C])C2([C])[C]1O[C][C][C]2[C];174.1391:[C]1[C]C(=[C])C([C])([C]1)[C]([C])[C][C][C][C];175.1121:[C]1[C]C(=[C])C2([C])[C]1O[C]([C][C]2[C])[C];175.1487:[C]1[C]C(=[C])C([C])([C]1)[C]([C])[C][C][C][C];177.1282:[C]1[C]C(=[C])C2([C])[C]1O[C][C]C2([C])[C];193.1595:[C]1[C]C(=[C])C2([C])[C]1O[C]([C][C]2[C])[C][C];200.1528:[C]1[C]C(=[C])C([C])([C]1)C2([C])[C][C][C]([C])[C][C]2;201.1633:[C]1[C]C(=[C])C([C])([C]1)C2([C])[C][C][C]([C])[C][C]2;217.1594:[C]1[C]C(=[C])C([C])([C]1)C2([C])[C]C([C]([C])[C][C]2)=O 234.161979944 CNP0293552 C15H22O2 43.0179:[C2H2O]+H+;59.0481:[C3H5O+H]+H+;79.055:[C6H7]+;81.0702:[C6H7+H]+H+;93.0707:[C7H10-H]+;95.0492:[C6H7O]+;95.0865:[C7H10]+H+;97.1022:[C7H12]+H+;107.0859:[C8H12-H]+;111.0827:[C7H10O]+H+;121.1013:[C9H13]+;123.1178:[C9H14]+H+;125.0952:[C8H12O]+H+;135.08:[C9H12O-H]+;136.1213:[C10H16]+;137.0939:[C9H12O]+H+;147.1185:[C11H16-H]+;160.1199:[C12H18-2H]+;161.0953:[C11H15O-2H]+;174.1391:[C13H20-2H]+;175.1121:[C12H17O-2H]+;175.1487:[C13H20-H]+;177.1282:[C12H18O-H]+;193.1595:[C13H20O]+H+;200.1528:[C15H22-2H]+;201.1633:[C15H22-H]+;217.1594:[C15H22O-H]+ UHFFFAOYSA SSHRPUYFLCGLMC 281.189593562858 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;107.0859_233.1;111.0827_32.6;121.1013_46.0;123.1178_86.6;125.0952_73.3;135.08_34.6;136.1213_32.0;137.0939_28.6;147.1185_44.0;160.1199_159.8;161.0953_32.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;200.1528_32.0;201.1633_30.0;217.1594_50.0 27 63 722 722_CNP0293552 0.697104308138551 0.3834120739455315 InChI=1S/C15H22O2/c1-8-9-4-5-14(2)7-12-15(3,17-12)13(14)10(9)6-11(8)16/h8-10,12-13H,4-7H2,1-3H3 696.0;1539.0;1439.0;1592.0;1492.0;796.0;1392.0;1392.0;1492.0;696.0;1492.0;1392.0;696.0;1492.0;1392.0;796.0;1516.0;1616.0;1244.0;1616.0;1244.0;1516.0;796.0;696.0;1663.0;1563.0;820.0 2 43.0179:[C]([C])=O;79.055:[C]1([C])[C][C][C][C]1;81.0702:[C]1([C])[C][C][C][C]1;92.0576:[C]1[C][C][C][C][C]1[C];93.0707:[C]1[C][C][C][C][C]1[C];95.0492:[C]1([C])[C][C][C]C1=O;95.0865:[C]1[C][C][C][C][C]1[C];97.1022:[C]([C][C][C][C])[C][C];107.0859:[C]1[C][C][C][C]C1([C])[C];111.0827:[C]1([C])[C]([C])[C][C]C1=O;121.1013:[C]1[C][C][C]([C])[C]C1([C])[C];123.1178:[C]1[C][C][C]([C])[C]C1([C])[C];125.0952:[C]12[C]C([C])([C])[C]C1([C])O2;135.08:[C]1([C])[C][C]([C]C1=O)[C][C][C];136.1213:[C]1[C][C]([C][C])[C][C]C1([C])[C];137.0939:[C]([C])C1([C])[C][C]2C([C])([C]1)O2;147.1185:[C]1[C][C][C][C]2C1([C])[C][C][C]2[C];160.1199:[C]1[C][C][C]([C])[C]2C1([C])[C][C][C]2[C];161.0953:[C]1[C][C]2[C]C([C][C]2[C]C1([C])[C])=O;174.1391:[C]1[C][C]([C][C])[C][C]2C1([C])[C][C][C]2[C];175.1121:[C]1[C][C]([C])[C][C]2C1([C])[C][C]3C2([C])O3;175.1487:[C]1[C][C]([C][C])[C][C]2C1([C])[C][C][C]2[C];177.1282:[C]1[C][C][C]([C])[C]2C1([C])[C][C]3C2([C])O3;193.1595:[C]1[C][C]([C][C])[C][C]2C1([C])[C][C]3C2([C])O3;200.1528:[C]1[C][C]2[C]([C])[C][C][C]2[C]3C1([C])[C][C][C]3[C];201.1633:[C]1[C][C]2[C]([C])[C][C][C]2[C]3C1([C])[C][C][C]3[C];217.1594:[C]1[C][C]2[C]([C])C([C][C]2[C]3C1([C])[C][C][C]3[C])=O 234.161979944 CNP0425862 C15H22O2 43.0179:[C2H2O]+H+;79.055:[C6H8-H]+;81.0702:[C6H8]+H+;92.0576:[C7H10-2H]+;93.0707:[C7H10-H]+;95.0492:[C6H8O-H]+;95.0865:[C7H10]+H+;97.1022:[C7H12]+H+;107.0859:[C8H12-H]+;111.0827:[C7H10O]+H+;121.1013:[C9H14-H]+;123.1178:[C9H14]+H+;125.0952:[C8H12O]+H+;135.08:[C9H12O-H]+;136.1213:[C10H16]+;137.0939:[C9H14O-H]+;147.1185:[C11H16-H]+;160.1199:[C12H18-2H]+;161.0953:[C11H15O-2H]+;174.1391:[C13H20-2H]+;175.1121:[C12H17O-2H]+;175.1487:[C13H20-H]+;177.1282:[C12H18O-H]+;193.1595:[C13H20O]+H+;200.1528:[C15H22-2H]+;201.1633:[C15H22-H]+;217.1594:[C15H22O-H]+ UHFFFAOYSA RIZDJCPLWWGOHC 281.06214149498663 43.0179_37.3;79.055_58.6;81.0702_35.3;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;107.0859_233.1;111.0827_32.6;121.1013_46.0;123.1178_86.6;125.0952_73.3;135.08_34.6;136.1213_32.0;137.0939_28.6;147.1185_44.0;160.1199_159.8;161.0953_32.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;200.1528_32.0;201.1633_30.0;217.1594_50.0 27 63 722 722_CNP0425862 0.696272244616086 0.3822185591265585 InChI=1S/C15H22O2/c1-9(2)11-5-7-14(4)8-6-12-10(3)15(14,16)13(11)17-12/h11-13,16H,1,3,5-8H2,2,4H3 1392.0;1504.0;796.0;1504.0;1492.0;1404.0;1404.0;1156.0;1504.0;1392.0;708.0;1504.0;1504.0;808.0;1392.0;1392.0;1256.0;1280.0;1180.0;1080.0;1056.0;360.0;1404.0;1256.0 2 43.0179:O([C])[C];59.0481:[C][C][C][O];81.0702:[C][C][C]C(=[C])[C];93.0707:[C]([C][C][C]=[C])[C][C];95.0492:[C](=[C])[C]([C]([C])[C])[O];95.0865:[C][C][C](C(=[C])[C])[C];97.1022:[C]([C])[C]([C])[C][C][C];107.0859:[C]([C][C][C]=[C])[C]([C])[C];111.0827:[C](=[C])[C](C([C])([C])[C])[O];121.1013:[C]([C])[C]([C])[C][C][C][C]=[C];123.1178:[C]([C][C]C(=[C])[C])[C]([C])[C];125.0952:C(=[C])([C])[C]([C])[C]O[C][C];135.08:[C]1[C][C]2C(=[C])[C]([C]O2)[C]1[C];136.1213:[C]([C][C](C(=[C])[C])[C])[C]([C])[C];137.0939:[C]1[C][C]2C(=[C])[C]([C]O2)[C]1[C];161.0953:[C]([C])C1([C])[C][C][C]2C(=[C])[C]1[C]O2;175.1121:[C]1[C][C][C]2[C]3C(=[C])[C]([C][C]C13[C])O2;175.1487:[C]([C][C]C(=[C])[C])[C]([C])[C][C][C][C]=[C];177.1282:[C]1[C][C][C]2[C]3C(=[C])[C]([C][C]C13[C])O2;193.1595:[C]1[C][C](C(=[C])[C])[C]2[C]C1([C])[C][C][C]O2;199.1477:[C]1[C][C](C(=[C])[C])[C][C]2C(=[C])[C][C][C]C12[C];200.1528:[C]1[C][C](C(=[C])[C])[C][C]2C(=[C])[C][C][C]C12[C];201.1633:[C]1[C][C](C(=[C])[C])[C][C]2C(=[C])[C][C][C]C12[C];217.1594:[C]1[C][C](C(=[C])[C])[C]2[C]3C(=[C])[C]([C][C]C13[C])O2 234.161979944 CNP0076927 C15H22O2 43.0179:[C2H2O]+H+;59.0481:[C3H5O+H]+H+;81.0702:[C6H10-H]+;93.0707:[C7H10-H]+;95.0492:[C6H8O-H]+;95.0865:[C7H11]+;97.1022:[C7H12]+H+;107.0859:[C8H12-H]+;111.0827:[C7H10O]+H+;121.1013:[C9H14-H]+;123.1178:[C9H15]+;125.0952:[C8H12O]+H+;135.08:[C9H10O]+H+;136.1213:[C10H16]+;137.0939:[C9H10O+2H]+H+;161.0953:[C11H14O-H]+;175.1121:[C12H15O]+;175.1487:[C13H20-H]+;177.1282:[C12H15O+H]+H+;193.1595:[C13H18O+2H]+H+;199.1477:[C15H21-2H]+;200.1528:[C15H21-H]+;201.1633:[C15H21]+;217.1594:[C15H20O]+H+ UHFFFAOYSA IMIAOSAKRWYJIZ 280.1872294780682 43.0179_37.3;59.0481_32.0;81.0702_35.3;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;107.0859_233.1;111.0827_32.6;121.1013_46.0;123.1178_86.6;125.0952_73.3;135.08_34.6;136.1213_32.0;137.0939_28.6;161.0953_32.6;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 24 63 722 722_CNP0076927 0.6960812908155813 0.3795626700875321 InChI=1S/C15H22O2/c1-10(2)7-15(17)14-6-5-11(3)8-13(16)9-12(14)4/h7-8,12,14H,5-6,9H2,1-4H3 696.0;1244.0;1044.0;1639.0;1539.0;796.0;1408.0;1308.0;1244.0;696.0;1244.0;1044.0;696.0;1291.0;796.0;1091.0;696.0;1539.0;1291.0;1639.0;1244.0;1539.0;1044.0;696.0;1686.0;1586.0;843.0 2 43.0179:[C]([C])=O;79.055:[C]([C]C([C])=[C])[C];81.0702:[C]([C]C([C])=[C])[C];92.0576:C([C])([C])=[C][C][C][C];93.0707:C([C])([C])=[C][C][C][C];95.0492:C([C])([C])=[C]C([C])=O;95.0865:[C]([C][C][C])[C][C][C];97.1022:[C]([C][C][C])[C][C][C];107.0859:[C]([C]C([C])=[C])[C][C][C];111.0827:C([C])([C])=[C]C([C][C])=O;121.1013:[C]([C]C([C])=[C])[C][C]([C])[C];123.1178:[C]([C]C([C])=[C])[C][C]([C])[C];125.0952:C([C])([C])=[C]C([C][C][C])=O;133.1007:[C]1[C]C([C])=[C][C][C][C]([C])[C]1;135.08:[C]1[C][C]=[C]C([C][C]([C])[C]1)=O;136.1213:[C]1[C]C([C])=[C][C][C][C]([C])[C]1;137.0939:[C]1[C][C]=[C]C([C][C]([C])[C]1)=O;147.1185:[C]([C]C([C])=[C])[C][C][C]=C([C])[C];161.0953:[C]1[C]C([C])=[C][C][C][C]([C])[C]1[C]=O;174.1391:[C]([C]C([C])=[C])[C]([C][C])[C][C]=C([C])[C];175.1121:[C]([C]C([C])=[C])[C]([C][C])C([C]=[C][C])=O;175.1487:[C]([C]C([C])=[C])[C]([C][C])[C][C]=C([C])[C];177.1282:[C]([C]C([C])=[C])[C]([C][C])C([C]=[C][C])=O;193.1595:[C]([C]C([C])=[C])[C]([C][C])C([C]=C([C])[C])=O;200.1528:[C]1[C]C([C])=[C][C][C][C]([C])[C]1[C][C]=C([C])[C];201.1633:[C]1[C]C([C])=[C][C][C][C]([C])[C]1[C][C]=C([C])[C];217.1594:[C]1[C]C([C])=[C][C][C][C]([C])[C]1C([C]=C([C])[C])=O 234.161979944 CNP0094894 C15H22O2 43.0179:[C2H2O]+H+;79.055:[C6H9-2H]+;81.0702:[C6H9]+;92.0576:[C7H10-2H]+;93.0707:[C7H10-H]+;95.0492:[C6H8O-H]+;95.0865:[C7H12-H]+;97.1022:[C7H12]+H+;107.0859:[C8H13-2H]+;111.0827:[C7H10O]+H+;121.1013:[C9H15-2H]+;123.1178:[C9H15]+;125.0952:[C8H12O]+H+;133.1007:[C10H15-2H]+;135.08:[C9H12O-H]+;136.1213:[C10H15]+H+;137.0939:[C9H12O]+H+;147.1185:[C11H16-H]+;161.0953:[C11H15O-2H]+;174.1391:[C13H20-2H]+;175.1121:[C12H17O-2H]+;175.1487:[C13H20-H]+;177.1282:[C12H17O]+;193.1595:[C13H20O]+H+;200.1528:[C15H22-2H]+;201.1633:[C15H22-H]+;217.1594:[C15H22O-H]+ UHFFFAOYSA QSEXTUGQYXMUHW 278.2403167134278 43.0179_37.3;79.055_58.6;81.0702_35.3;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;107.0859_233.1;111.0827_32.6;121.1013_46.0;123.1178_86.6;125.0952_73.3;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;147.1185_44.0;161.0953_32.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;200.1528_32.0;201.1633_30.0;217.1594_50.0 27 63 722 722_CNP0094894 0.6936255575796095 0.3773360183159593 InChI=1S/C15H22O2/c1-9(2)15-5-4-14(12(16)17-15)7-10-6-13(10,3)11(14)8-15/h9-11H,4-8H2,1-3H3 1492.0;1392.0;1492.0;1392.0;1392.0;1404.0;1592.0;1392.0;1504.0;1392.0;1404.0;1504.0;1404.0;1392.0;1404.0;1256.0;1056.0;1256.0;1256.0;1156.0;1068.0;1056.0;1168.0;1156.0;1663.0;1563.0;820.0 2 79.055:[C]1([C][C]1[C])[C][C];81.0702:[C]1[C]C1([C])[C][C];92.0576:[C]1[C][C][C]C1([C])[C];93.0707:[C]1[C][C][C]C1([C])[C];95.0865:[C]1([C][C]1[C])[C][C][C];97.1022:[C]([C])([C])[C]([C])[C][C];105.0697:[C]12[C]C1([C])[C]([C])[C][C]2;107.0859:[C]1[C][C]([C])[C]C1([C])[C];111.0827:[C]([C])([C])C([C])([C][C])[O];121.1013:[C]1[C][C]([C])[C]([C])C1([C])[C];123.1178:[C]1[C][C][C][C][C]1[C]([C])[C];125.0952:[C]([C])C([C][C])([C]([C])[C])[O];135.08:[C]1[C]C([C])([C]C1([C])[C])[C]=O;136.1213:[C][C][C]1[C][C]C([C])([C])[C]1[C];137.0939:[C][C][C]([C][C]1[C][C]1[C])[C]=O;145.1008:[C]1[C][C]2[C][C]3[C]C3([C])[C]2[C][C]1;147.1185:[C]1[C][C]2[C][C]3[C]C3([C])[C]2[C][C]1;161.0953:[C]1[C][C]2[C][C]3[C]C3([C])[C]2[C][C]1[O];173.1335:[C]1[C][C]2[C][C]3[C]C3([C])[C]2[C][C]1[C][C];174.1391:[C]1[C][C]2[C][C]3[C]C3([C])[C]2[C][C]1[C][C];175.1121:[C]1[C]C2([C][C]3[C]C3([C])[C]2[C][C]1)[C]=O;175.1487:[C]1[C][C]2[C][C]3[C]C3([C])[C]2[C][C]1[C][C];177.1282:[C]1[C]C2([C][C]3[C]C3([C])[C]2[C][C]1)[C]=O;193.1595:[C]1[C][C]2[C][C]3[C]C3([C])[C]2[C]C1([C][C])[O];200.1528:[C]1[C]C2([C][C]3[C]C3([C])[C]2[C][C]1[C]([C])[C])[C];201.1633:[C]1[C]C2([C][C]3[C]C3([C])[C]2[C][C]1[C]([C])[C])[C];217.1594:[C]1[C]C2([C][C]3[C]C3([C])[C]2[C][C]1[C]([C])[C])[C]=O 234.161979944 CNP0325868 C15H22O2 79.055:[C6H8-H]+;81.0702:[C6H9]+;92.0576:[C7H9-H]+;93.0707:[C7H9]+;95.0865:[C7H10]+H+;97.1022:[C7H12]+H+;105.0697:[C8H11-2H]+;107.0859:[C8H11]+;111.0827:[C7H12O-H]+;121.1013:[C9H13]+;123.1178:[C9H14]+H+;125.0952:[C8H14O-H]+;135.08:[C9H11O]+;136.1213:[C10H15]+H+;137.0939:[C9H12O]+H+;145.1008:[C11H15-2H]+;147.1185:[C11H15]+;161.0953:[C11H15O-2H]+;173.1335:[C13H19-2H]+;174.1391:[C13H19-H]+;175.1121:[C12H15O]+;175.1487:[C13H19]+;177.1282:[C12H15O+H]+H+;193.1595:[C13H19O+H]+H+;200.1528:[C15H22-2H]+;201.1633:[C15H22-H]+;217.1594:[C15H22O-H]+ UHFFFAOYSA FSOSABOSZNLZON 276.60805847794313 79.055_58.6;81.0702_35.3;92.0576_36.0;93.0707_48.0;95.0865_86.6;97.1022_46.6;105.0697_93.2;107.0859_233.1;111.0827_32.6;121.1013_46.0;123.1178_86.6;125.0952_73.3;135.08_34.6;136.1213_32.0;137.0939_28.6;145.1008_36.6;147.1185_44.0;161.0953_32.6;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;200.1528_32.0;201.1633_30.0;217.1594_50.0 27 63 722 722_CNP0325868 0.6939362936288408 0.3762979960458639 InChI=1S/C15H22O2/c1-12(2)14(16)17-15(3,4)11-10-13-8-6-5-7-9-13/h5-9,12H,10-11H2,1-4H3 708.0;448.0;1672.0;348.0;348.0;448.0;1584.0;1684.0;348.0;448.0;1291.0;1784.0;1584.0;1684.0;1291.0;808.0;708.0;1784.0;1684.0;1584.0;360.0;1091.0;1191.0;1967.0;843.0 2 59.0481:[C]([C])([C])[O];79.055:[c]1[c][c][c][c][c]1;81.0702:[c]([c])c([c])[C][C];91.0546:[c]1[c][c][c]c([c]1)[C];92.0576:[c]1[c][c][c]c([c]1)[C];93.0707:[c]1[c][c][c]c([c]1)[C];95.0865:[C]([C][c][c])[C]([C])[C];97.1022:[C]([C][c][c])[C]([C])[C];105.0697:[c]1[c][c][c]c([c]1)[C][C];107.0859:[c]1[c][c][c]c([c]1)[C][C];111.0827:[C]([C])([C])[C]O[C]([C])[C];119.0852:[c]([c])c([c])[C][C][C]([C])[C];121.1013:[c]([c])c([c])[C][C][C]([C])[C];123.1178:[c]([c])c([c])[C][C][C]([C])[C];125.0952:[C]([C])([C])[C]OC([C])([C])[C];131.0851:[c]1[c][c][c]c([c]1)[C][C][C][C];133.1007:[c]1[c][c][c]c([c]1)[C][C][C][C];135.08:[c]([c])c([c])[C][C]C([C])([C])[O];136.1213:[c]([c])c([c][c])[C][C][C]([C])[C];137.0939:[c]([c])c([c])[C][C]C([C])([C])[O];147.1185:[c]1[c][c][c]c([c]1)[C][C][C]([C])[C];175.1121:[c]1[c][c][c]c([c]1)[C][C]C([C])([C])O[C];177.1282:[c]1[c][c][c]c([c]1)[C][C]C([C])([C])O[C];193.1595:[c]([c])c([c])[C][C]C([C])([C])O[C][C]([C])[C];217.1594:[c]1[c][c][c]c([c]1)[C][C]C([C])([C])O[C][C]([C])[C] 234.161979944 CNP0398027 C15H22O2 59.0481:[C3H6O]+H+;79.055:[C6H5+H]+H+;81.0702:[C6H7+H]+H+;91.0546:[C7H7]+;92.0576:[C7H7]+H+;93.0707:[C7H7+H]+H+;95.0865:[C7H11]+;97.1022:[C7H11+H]+H+;105.0697:[C8H9]+;107.0859:[C8H9+H]+H+;111.0827:[C7H13O-2H]+;119.0852:[C9H13-2H]+;121.1013:[C9H13]+;123.1178:[C9H13+H]+H+;125.0952:[C8H15O-2H]+;131.0851:[C10H12-H]+;133.1007:[C10H12]+H+;135.08:[C9H13O-2H]+;136.1213:[C10H14+H]+H+;137.0939:[C9H13O]+;147.1185:[C11H15]+;175.1121:[C12H15O]+;177.1282:[C12H15O+H]+H+;193.1595:[C13H20O]+H+;217.1594:[C15H22O-H]+ UHFFFAOYSA WCEXWNUHYPYHDN 275.8471310529139 59.0481_32.0;79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0865_86.6;97.1022_46.6;105.0697_93.2;107.0859_233.1;111.0827_32.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;131.0851_93.2;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;147.1185_44.0;175.1121_36.0;177.1282_73.3;193.1595_27.3;217.1594_50.0 25 63 722 722_CNP0398027 0.6977526657944231 0.3726979495291176 InChI=1S/C15H22O2/c1-9-5-4-7-15-8-6-11-12(14(9,15)3)10(2)13(16-11)17-15/h4,7,9-13H,5-6,8H2,1-3H3 1404.0;1504.0;1504.0;1404.0;1504.0;1504.0;1392.0;1392.0;1404.0;1404.0;1504.0;1404.0;1504.0;1404.0;1504.0;1504.0;1392.0;1404.0;1504.0;1516.0;1880.0;1516.0;1504.0;1404.0;1404.0;1640.0;1540.0;820.0 2 43.0179:[C]([C])[O];59.0481:[C][C][C][O];79.055:[C][C]=[C][C][C][C];81.0702:[C][C]=[C][C][C][C];93.0707:[C]([C]=[C][C][C])[C][C];95.0492:[C][C]=[C][C]([C][C])[O];95.0865:[C]([C]=[C])[C]([C])[C][C];97.1022:[C]([C])[C]([C])[C][C][C];107.0859:[C](=[C])[C][C]([C])[C]([C])[C];111.0827:[C][C][C]1[C][C]([C])[C]O1;119.0852:[C]1[C]=[C][C]C([C])([C]1[C])[C];121.1013:[C](=[C])[C]([C])[C]([C])[C]([C])[C];123.1178:[C](=[C])[C]([C])[C]([C])[C]([C])[C];125.0952:[C]1([C])[C]([C]([C])O[C]1)[C][C];133.1007:[C]1[C]=[C][C]([C])C([C])([C]1[C])[C];135.08:[C]1[C]=[C][C](C([C])([C]1[C])[C])[O];136.1213:[C]([C]=[C])[C]([C])[C]([C])[C][C][C];137.0939:[C](=[C])C([C])([C]([C])[C]([C])[C])[O];147.1185:[C]1[C]=[C][C]([C][C])C([C])([C]1[C])[C];160.1199:[C](=[C])[C]1[C][C][C][C]C1([C])[C]([C])[C];161.0953:[C]1[C][C][C]2[C]([C])[C]OC1([C])[C]2[C];175.1121:[C](=[C])C12[C][C][C][C]([C]([C])[C]O1)[C]2[C];175.1487:[C]1[C]=[C][C]([C][C])C([C])([C]1[C])[C][C][C];177.1282:[C](=[C])[C]1C([C])([C]([C])[C])[C][C]([C])[C]O1;193.1595:[C]([C]=[C])[C]([C])[C]([C])[C]1[C]([C])[C]O[C]1[C];200.1528:[C]1[C]=[C][C]2[C][C][C][C]([C]([C])[C])C2([C])[C]1[C];201.1633:[C]1[C]=[C][C]2[C][C][C][C]([C]([C])[C])C2([C])[C]1[C];217.1594:[C]1[C]=[C]C23[C][C][C][C]([C]([C])[C]O2)C3([C])[C]1[C] 234.161979944 CNP0231994 C15H22O2 43.0179:[C2H3O]+;59.0481:[C3H5O+H]+H+;79.055:[C6H8-H]+;81.0702:[C6H8]+H+;93.0707:[C7H10-H]+;95.0492:[C6H8O-H]+;95.0865:[C7H11]+;97.1022:[C7H12]+H+;107.0859:[C8H11]+;111.0827:[C7H11O]+;119.0852:[C9H12-H]+;121.1013:[C9H13]+;123.1178:[C9H13+H]+H+;125.0952:[C8H12O]+H+;133.1007:[C10H14-H]+;135.08:[C9H12O-H]+;136.1213:[C10H16]+;137.0939:[C9H13O]+;147.1185:[C11H16-H]+;160.1199:[C12H17-H]+;161.0953:[C11H15O-2H]+;175.1121:[C12H16O-H]+;175.1487:[C13H20-H]+;177.1282:[C12H17O]+;193.1595:[C13H20O]+H+;200.1528:[C15H22-2H]+;201.1633:[C15H22-H]+;217.1594:[C15H22O-H]+ UHFFFAOYSA GTARSQGFXOXFHP 273.2080989195074 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;107.0859_233.1;111.0827_32.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;147.1185_44.0;160.1199_159.8;161.0953_32.6;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;200.1528_32.0;201.1633_30.0;217.1594_50.0 28 63 722 722_CNP0231994 0.69157373027048 0.3676853884528868 InChI=1S/C15H22O2/c1-12-5-6-13-15(11-16,17-13)9-4-8-14(2,3)10-7-12/h4,7-8,11,13H,5-6,9-10H2,1-3H3 1144.0;1768.0;1244.0;796.0;1508.0;1244.0;1044.0;796.0;696.0;1244.0;1616.0;1044.0;1144.0;1244.0;796.0;696.0;1144.0;1244.0;1244.0;696.0;1044.0;1244.0;1244.0;1244.0;1044.0;896.0;1663.0;1563.0;820.0 2 43.0179:[C]1[C]O1;59.0481:[C]([C])[C][O];79.055:[C]([C]=[C])[C]([C])[C];81.0702:[C](=[C])C([C])([C])[C];92.0576:[C]([C]=[C])C([C])([C])[C];93.0707:[C]([C]=[C][C])[C]([C])[C];95.0492:[C]=[C][C][C]1[C]([C])O1;95.0865:[C](=[C][C])C([C])([C])[C];97.1022:[C](=[C][C])C([C])([C])[C];105.0697:[C](=[C])C([C])([C])[C][C]=[C];106.0406:[C]=[C][C][C]([C]=O)[C][C];107.0859:[C](=[C])C([C])([C])[C][C]=[C];111.0827:[C]([C]C([C])=[C])[C]1[C]O1;119.0852:[C](=[C][C])C([C])([C])[C][C]=[C];121.1013:[C](=[C])C([C])([C])[C][C]=[C][C];123.1178:[C](=[C])C([C])([C])[C][C]=[C][C];125.0952:[C]([C]C([C])=[C])[C]1[C]([C])O1;133.1007:[C](=[C][C])C([C])([C])[C][C]=[C][C];135.08:[C](=[C][C][C]1[C]([C])O1)[C]([C])[C];136.1213:[C](=[C])C([C])([C])[C][C]=C([C])[C];137.0939:[C](=[C][C][C]1[C]([C])O1)[C]([C])[C];147.1185:[C][C][C]=[C][C]C([C])([C])[C]=[C][C];161.0953:[C]([C]C([C])=[C][C])[C]1[C]([C][C]=[C])O1;175.1121:[C](=[C][C][C]1[C]O1)C([C])([C])[C][C]=[C][C];177.1282:[C](=[C][C][C]1[C]O1)C([C])([C])[C][C]=[C][C];193.1595:[C]1[C][C]=[C][C]C([C])([C])[C]=[C][C][C]2[C]1O2;200.1528:[C]1[C]C([C])=[C][C]C([C])([C])[C]=[C][C][C]([C])[C]1;201.1633:[C]1[C]C([C])=[C][C]C([C])([C])[C]=[C][C][C]([C])[C]1;217.1594:[C]1[C]C([C])=[C][C]C([C])([C])[C]=[C][C][C]([C]=O)[C]1 234.161979944 CNP0265753 C15H22O2 43.0179:[C2HO+H]+H+;59.0481:[C3H5O+H]+H+;79.055:[C6H9-2H]+;81.0702:[C6H10-H]+;92.0576:[C7H10-2H]+;93.0707:[C7H11-2H]+;95.0492:[C6H7O]+;95.0865:[C7H12-H]+;97.1022:[C7H12]+H+;105.0697:[C8H11-2H]+;106.0406:[C7H8O-2H]+;107.0859:[C8H11]+;111.0827:[C7H9O+H]+H+;119.0852:[C9H13-2H]+;121.1013:[C9H14-H]+;123.1178:[C9H14]+H+;125.0952:[C8H11O+H]+H+;133.1007:[C10H15-2H]+;135.08:[C9H13O-2H]+;136.1213:[C10H16]+;137.0939:[C9H13O]+;147.1185:[C11H17-2H]+;161.0953:[C11H15O-2H]+;175.1121:[C12H17O-2H]+;177.1282:[C12H17O]+;193.1595:[C13H18O+2H]+H+;200.1528:[C15H22-2H]+;201.1633:[C15H22-H]+;217.1594:[C15H22O-H]+ UHFFFAOYSA VVWHSNOLOHXZLS 269.533615912329 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0697_93.2;106.0406_27.3;107.0859_233.1;111.0827_32.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;147.1185_44.0;161.0953_32.6;175.1121_36.0;177.1282_73.3;193.1595_27.3;200.1528_32.0;201.1633_30.0;217.1594_50.0 29 63 722 722_CNP0265753 0.6890180191574322 0.3671018870236723 InChI=1S/C15H22O2/c1-2-3-4-5-6-7-8-15(17)13-9-11-14(16)12-10-13/h9-12,16H,2-8H2,1H3 696.0;896.0;448.0;796.0;808.0;808.0;908.0;796.0;2167.0;808.0;2067.0;1191.0;1291.0;1224.0;796.0;1303.0;1203.0;1103.0;1191.0;360.0;2067.0;1572.0 2 43.0179:[C]([C])=O;59.0481:[C]([C])[C]=O;95.0492:[c]1[c][c][c][c]c1[O];97.1022:[C]([C])[C][C][C][C][C];105.0445:[c]1[c]c([c][c][c]1)[C]=O;106.0406:[c]1[c]c([c][c][c]1)[C]=O;111.0827:[C]([C])[C][C][C][C][C]=O;123.1178:[C]([C])[C][C][C][C][C][C][C];125.0952:[C]([C])[C][C][C][C][C][C]=O;135.08:[C]([C])[C]c1[c][c]c([c][c]1)[O];136.1213:[C]([C])[C][C][C][C][C][C][C][c];137.0939:[C]([C])[C][C][C][C]C([c][c])=O;161.0953:[C]([C])[C][C]C(c1[c][c][c][c][c]1)=O;174.1391:[C]([C])[C][C][C][C][C][C][C]c([c])[c][c];175.1121:[C]([C])[C][C][C]C(c1[c][c][c][c][c]1)=O;175.1487:[C]([C])[C][C][C][C][C][C][C]c([c])[c][c];177.1282:[C]([C])[C][C][C][C]c1[c][c]c([c][c]1)[O];193.1595:[C]([C])[C][C][C][C][C][C]C(c([c])[c][c])=O;199.1477:[C]([C])[C][C][C][C][C][C][C]c1[c][c][c][c][c]1;200.1528:[C]([C])[C][C][C][C][C][C][C]c1[c][c][c][c][c]1;201.1633:[C]([C])[C][C][C][C][C][C][C]c1[c][c][c][c][c]1;217.1594:[C]([C])[C][C][C][C][C][C]C(c1[c][c][c][c][c]1)=O 234.161979944 CNP0227218 C15H22O2 43.0179:[C2H2O]+H+;59.0481:[C3H4O+2H]+H+;95.0492:[C6H5O+H]+H+;97.1022:[C7H14-H]+;105.0445:[C7H3O+H]+H+;106.0406:[C7H3O+2H]+H+;111.0827:[C7H12O-H]+;123.1178:[C9H17-2H]+;125.0952:[C8H14O-H]+;135.08:[C9H9O+H]+H+;136.1213:[C10H17-H]+;137.0939:[C9H13O]+;161.0953:[C11H11O+H]+H+;174.1391:[C13H20-2H]+;175.1121:[C12H13O+H]+H+;175.1487:[C13H20-H]+;177.1282:[C12H15O+H]+H+;193.1595:[C13H20O]+H+;199.1477:[C15H21-2H]+;200.1528:[C15H21-H]+;201.1633:[C15H21]+;217.1594:[C15H20O]+H+ UHFFFAOYSA JZBXYOOARNRUME 269.1058772666136 43.0179_37.3;59.0481_32.0;95.0492_49.3;97.1022_46.6;105.0445_28.6;106.0406_27.3;111.0827_32.6;123.1178_86.6;125.0952_73.3;135.08_34.6;136.1213_32.0;137.0939_28.6;161.0953_32.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 22 63 722 722_CNP0227218 0.7004954892867347 0.3667414995199143 InChI=1S/C15H22O2/c1-9(2)13-8-14-11(4)5-6-12(14)10(3)7-15(13,16)17-14/h7,11-12,16H,5-6,8H2,1-4H3 1404.0;1504.0;1392.0;1504.0;1404.0;1504.0;1056.0;1504.0;1404.0;972.0;1404.0;1768.0;1056.0;1404.0;1404.0;1404.0;1280.0;1180.0;1080.0;1504.0;360.0;1404.0;1404.0 2 43.0179:[C]([C])[O];79.055:C([C])([C])=[C][C][C];81.0702:[C]([C])[C]C([C])=[C];95.0492:C([C])(=[C][C][O])[C][C];95.0865:[C]([C])([C])[C]([C])[C][C];97.1022:[C]([C])([C])[C]([C])[C][C];107.0859:C([C])([C])=[C][C][C][C][C];111.0827:[C]([C])([C])C([C])([C][C])[O];121.1013:C([C])(=[C])[C]([C])[C][C]([C])[C];123.1178:C([C])([C])=[C][C][C][C]([C])[C];125.0952:C([C])([C])=[C][C][C]([C][C])[O];135.08:C([C])([C])=[C][C]([C]=C([C])[C])[O];136.1213:C([C])(=[C])[C]([C])[C]([C])[C]([C])[C];137.0939:C([C])([C])=C([C])[C]([C]=[C][C])[O];161.0953:C([C])([C])=C1[C][C]2[C]C([C])=[C][C]1O2;175.1121:[C]1[C][C]([C])C23[C][C][C]([C]=C([C])[C]12)O3;175.1487:C([C])([C])=[C][C][C]([C]([C])[C])[C]([C])[C][C];177.1282:[C]1[C][C]([C])C2([C]C(=C([C])[C])[C]O2)[C]1;193.1595:[C]([C][C][C])[C]C([C])=[C][C]([C]=C([C])[C])[O];199.1477:[C]1[C][C]([C])[C]2[C]C(=C([C])[C])[C][C]=C([C])[C]12;200.1528:[C]1[C][C]([C])[C]2[C]C(=C([C])[C])[C][C]=C([C])[C]12;201.1633:[C]1[C][C]([C])[C]2[C]C(=C([C])[C])[C][C]=C([C])[C]12;217.1594:[C]1[C][C]([C])C23[C]C(=C([C])[C])[C]([C]=C([C])[C]12)O3 234.161979944 CNP0265951 C15H22O2 43.0179:[C2H2O]+H+;79.055:[C6H8-H]+;81.0702:[C6H9]+;95.0492:[C6H8O-H]+;95.0865:[C7H11]+;97.1022:[C7H11+H]+H+;107.0859:[C8H12-H]+;111.0827:[C7H11O]+;121.1013:[C9H13]+;123.1178:[C9H14]+H+;125.0952:[C8H12O]+H+;135.08:[C9H12O-H]+;136.1213:[C10H15]+H+;137.0939:[C9H13O]+;161.0953:[C11H12O]+H+;175.1121:[C12H14O]+H+;175.1487:[C13H20-H]+;177.1282:[C12H16O]+H+;193.1595:[C13H20O]+H+;199.1477:[C15H21-2H]+;200.1528:[C15H21-H]+;201.1633:[C15H21]+;217.1594:[C15H20O]+H+ UHFFFAOYSA ISFMXVMWEWLJGJ 268.8416934016354 43.0179_37.3;79.055_58.6;81.0702_35.3;95.0492_49.3;95.0865_86.6;97.1022_46.6;107.0859_233.1;111.0827_32.6;121.1013_46.0;123.1178_86.6;125.0952_73.3;135.08_34.6;136.1213_32.0;137.0939_28.6;161.0953_32.6;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 23 63 722 722_CNP0265951 0.6890094032719306 0.3642083492672257 InChI=1S/C15H22O2/c1-9-4-5-10-14(3)11-8-15(9,10)7-6-13(11,2)17-12(14)16/h9-11H,4-8H2,1-3H3 1404.0;1504.0;1392.0;1504.0;1504.0;1392.0;1392.0;1492.0;1404.0;1492.0;1392.0;1404.0;1504.0;1392.0;1404.0;1604.0;1516.0;1256.0;1156.0;1516.0;1056.0;1404.0;1156.0;1663.0;1563.0;820.0 2 43.0179:[C]([C])[O];59.0481:[C]([C])([C])[O];81.0702:[C]([C])([C])[C][C][C];93.0707:[C]1[C][C]([C])[C][C][C]1;95.0492:[C]([C])[C][C]([C])[C]=O;95.0865:[C]([C])([C])[C]([C])[C][C];97.1022:[C]([C])[C]([C])[C]([C])[C];107.0859:[C]1[C][C]([C])[C]([C][C])[C]1;111.0827:[C]1[C]C([C])([C][C][C]1)[O];121.1013:[C]1[C][C]([C])C([C])([C][C])[C]1;123.1178:[C]([C])C([C])([C]([C])[C])[C][C];125.0952:[C]([C][C][C])[C][C]([C])[C]=O;135.08:[C]1[C][C]([C])[C][C]1[C]([C])[C]=O;136.1213:[C]([C])([C])[C]1[C][C][C]([C])[C]1[C];137.0939:[C]1[C][C]([C])[C][C]1[C]([C])[C]=O;160.1199:[C]1[C][C]([C])[C]2[C]C1([C][C])[C][C]2[C];161.0953:[C]1[C][C]([C])[C]2[C][C]1[C]C2([C])[C]=O;173.1335:[C]1[C][C]C23[C][C][C]([C])[C]([C]2)[C]([C])[C]13;174.1391:[C]1[C][C]C23[C][C][C]([C])[C]([C]2)[C]([C])[C]13;175.1121:[C]1[C][C]([C])[C]2[C][C]1[C]([C])C2([C])[C]=O;175.1487:[C]1[C][C]C23[C][C][C]([C])[C]([C]2)[C]([C])[C]13;177.1282:[C]([C])([C])C1([C])[C][C]C([C])([C]1[C])[C]=O;193.1595:[C]1[C][C]C23[C][C]C([C])([C]([C]2)[C]([C])[C]13)[O];200.1528:[C]1[C][C]([C])C23[C][C][C]([C])[C]([C]2)C([C])([C]13)[C];201.1633:[C]1[C][C]([C])C23[C][C][C]([C])[C]([C]2)C([C])([C]13)[C];217.1594:[C]1[C][C]([C])C23[C][C][C]([C])[C]([C]2)C([C])([C]13)[C]=O 234.161979944 CNP0426450 C15H22O2 43.0179:[C2H3O]+;59.0481:[C3H5O+H]+H+;81.0702:[C6H9]+;93.0707:[C7H10-H]+;95.0492:[C6H8O-H]+;95.0865:[C7H11]+;97.1022:[C7H12]+H+;107.0859:[C8H12-H]+;111.0827:[C7H10O]+H+;121.1013:[C9H14-H]+;123.1178:[C9H15]+;125.0952:[C8H12O]+H+;135.08:[C9H12O-H]+;136.1213:[C10H15]+H+;137.0939:[C9H12O]+H+;160.1199:[C12H18-2H]+;161.0953:[C11H14O-H]+;173.1335:[C13H19-2H]+;174.1391:[C13H19-H]+;175.1121:[C12H16O-H]+;175.1487:[C13H19]+;177.1282:[C12H17O]+;193.1595:[C13H19O+H]+H+;200.1528:[C15H22-2H]+;201.1633:[C15H22-H]+;217.1594:[C15H22O-H]+ UHFFFAOYSA WUFIZMHVIQSMPZ 266.98475491917543 43.0179_37.3;59.0481_32.0;81.0702_35.3;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;107.0859_233.1;111.0827_32.6;121.1013_46.0;123.1178_86.6;125.0952_73.3;135.08_34.6;136.1213_32.0;137.0939_28.6;160.1199_159.8;161.0953_32.6;173.1335_38.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;200.1528_32.0;201.1633_30.0;217.1594_50.0 26 63 722 722_CNP0426450 0.6866608929175764 0.3625830245975538 InChI=1S/C15H22O2/c1-10-4-6-13(2)12(8-10)17-11-5-7-14(13,3)15(11)9-16-15/h8,11-12H,4-7,9H2,1-3H3 696.0;1504.0;1504.0;1404.0;1256.0;1156.0;1056.0;1056.0;1156.0;1392.0;808.0;708.0;1492.0;1392.0;708.0;1504.0;1392.0;1392.0;1868.0;1616.0;1244.0;1516.0;1044.0;696.0;1640.0;1540.0;820.0 2 43.0179:[C]1[C]O1;59.0481:[C][C][C][O];79.055:[C]([C])=[C][C][C][C];81.0702:[C][C]C([C])=[C][C];91.0546:[C]1[C][C]=[C][C][C]1[C];92.0576:[C]1[C][C]=[C][C][C]1[C];93.0707:[C]1[C][C]=[C][C][C]1[C];95.0492:[C]1[C][C]C2([C]O2)[C]1;95.0865:[C]1[C][C]=[C][C][C]1[C];97.1022:[C]([C])[C]([C])[C]([C])[C];107.0859:[C]1[C]C([C])=[C][C][C]1[C];111.0827:[C]1[C][C]C2([C]O2)[C]1[C];121.1013:[C]([C]C([C])=[C])[C]([C])[C][C];123.1178:[C]([C]C([C])=[C])[C]([C])[C][C];125.0952:[C]1[C]C([C])=[C][C]([C]1[C])[O];135.08:[C]1[C][C]2[C]C1([C])[C]([C])[C]O2;136.1213:[C]([C]C([C])=[C])[C]([C])[C]([C])[C];137.0939:C([C])([C])=[C][C]([C]([C])[C])O[C];161.0953:[C]1[C][C]2[C]C1([C])C([C])([C])[C]([C])O2;174.1391:[C]1[C]C([C])=[C][C]C1([C])[C]([C])[C][C][C];175.1121:[C]1[C][C]=[C][C]2C1([C])[C]([C])[C][C][C]O2;175.1487:[C]1[C]C([C])=[C][C]C1([C])[C]([C])[C][C][C];177.1282:[C]1[C][C]=[C][C]2C1([C])[C]([C])[C][C][C]O2;193.1595:[C]1[C]C([C])=[C][C]2C1([C])[C]([C])[C][C][C]O2;200.1528:[C]1[C]C([C])=[C][C]C1([C])C2([C])[C][C][C][C]2[C];201.1633:[C]1[C]C([C])=[C][C]C1([C])C2([C])[C][C][C][C]2[C];217.1594:[C]1[C]C([C])=[C][C]2C1([C])C3([C])[C][C][C]([C]3[C])O2 234.161979944 CNP0286065 C15H22O2 43.0179:[C2H2O]+H+;59.0481:[C3H5O+H]+H+;79.055:[C6H8-H]+;81.0702:[C6H9]+;91.0546:[C7H9-2H]+;92.0576:[C7H9-H]+;93.0707:[C7H9]+;95.0492:[C6H7O]+;95.0865:[C7H9+H]+H+;97.1022:[C7H12]+H+;107.0859:[C8H12-H]+;111.0827:[C7H10O]+H+;121.1013:[C9H14-H]+;123.1178:[C9H14]+H+;125.0952:[C8H12O]+H+;135.08:[C9H12O-H]+;136.1213:[C10H16]+;137.0939:[C9H13O]+;161.0953:[C11H15O-2H]+;174.1391:[C13H20-2H]+;175.1121:[C12H17O-2H]+;175.1487:[C13H20-H]+;177.1282:[C12H17O]+;193.1595:[C13H20O]+H+;200.1528:[C15H22-2H]+;201.1633:[C15H22-H]+;217.1594:[C15H22O-H]+ UHFFFAOYSA LZAJKCZTKKKZNT 265.7933025280661 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;107.0859_233.1;111.0827_32.6;121.1013_46.0;123.1178_86.6;125.0952_73.3;135.08_34.6;136.1213_32.0;137.0939_28.6;161.0953_32.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;200.1528_32.0;201.1633_30.0;217.1594_50.0 27 63 722 722_CNP0286065 0.6862580469608122 0.3609497175872114 InChI=1S/C15H22O2/c1-10-6-15(16)8-12(2)7-11(15)13(3,17-9-12)14(10)4-5-14/h6,11,16H,4-5,7-9H2,1-3H3 1392.0;1492.0;796.0;696.0;1504.0;1492.0;1404.0;1404.0;1392.0;1504.0;1156.0;1404.0;1056.0;1768.0;1392.0;1392.0;1280.0;1180.0;1080.0;1504.0;1156.0;360.0;1504.0;1056.0 2 43.0179:[C]([C])[O];59.0481:[C]([C])O[C];79.055:[C]1[C][C]1C([C])=[C];81.0702:[C]1[C][C]1C([C])=[C];93.0707:[C]1[C][C]1[C]([C])[C][C];95.0492:[C]([C])=[C]C([C])([C])[O];95.0865:[C]1[C][C]1[C]([C])[C][C];107.0859:C([C])(=[C])C([C])([C])[C][C];111.0827:[C]1[C][C]([C])[C]O[C]1[C];119.0852:[C]1[C]C1(C([C])=[C])[C]([C])[C];121.1013:[C]1[C]C1(C([C])=[C])[C]([C])[C];123.1178:[C]1[C]C1([C][C])[C]([C])[C][C];125.0952:[C]1[C]C([C])([C])[C]O[C]1[C];133.1007:[C]1[C]C1(C([C])=[C])[C]([C])[C][C];135.08:[C]12[C]C([C])([C][C]1)[C]O[C]2[C];136.1213:[C]1[C]C1(C([C])=[C])[C]([C])[C][C];137.0939:[C]12[C]C([C])([C][C]1)[C]O[C]2[C];175.1121:[C]([C])=[C][C]1[C]C2([C])[C][C]1[C]([C])O[C]2;177.1282:[C]([C])=[C][C]1[C]C2([C])[C][C]1[C]([C])O[C]2;193.1595:[C]1[C]C1(C([C])=[C])[C]([C])O[C]C([C])([C])[C];199.1477:[C]1[C]C12C([C])=[C][C]3[C]C([C])([C][C]3[C]2[C])[C];200.1528:[C]1[C]C12C([C])=[C][C]3[C]C([C])([C][C]3[C]2[C])[C];201.1633:[C]1[C]C12C([C])=[C][C]3[C]C([C])([C][C]3[C]2[C])[C];217.1594:[C]1[C]C12C([C])=[C][C]3[C]C4([C])[C][C]3C2([C])O[C]4 234.161979944 CNP0229120 C15H22O2 43.0179:[C2H3O]+;59.0481:[C3H5O+H]+H+;79.055:[C6H8-H]+;81.0702:[C6H8]+H+;93.0707:[C7H10-H]+;95.0492:[C6H8O-H]+;95.0865:[C7H10]+H+;107.0859:[C8H11]+;111.0827:[C7H11O]+;119.0852:[C9H12-H]+;121.1013:[C9H12]+H+;123.1178:[C9H13+H]+H+;125.0952:[C8H13O]+;133.1007:[C10H14-H]+;135.08:[C9H12O-H]+;136.1213:[C10H14+H]+H+;137.0939:[C9H12O]+H+;175.1121:[C12H16O-H]+;177.1282:[C12H16O]+H+;193.1595:[C13H20O]+H+;199.1477:[C15H21-2H]+;200.1528:[C15H21-H]+;201.1633:[C15H21]+;217.1594:[C15H20O]+H+ UHFFFAOYSA IRAZMEBBMCFGMQ 264.5959986421409 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;93.0707_48.0;95.0492_49.3;95.0865_86.6;107.0859_233.1;111.0827_32.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;175.1121_36.0;177.1282_73.3;193.1595_27.3;199.1477_179.8;200.1528_32.0;201.1633_30.0;217.1594_50.0 24 63 722 722_CNP0229120 0.6859430173409127 0.3600196917034718 InChI=1S/C15H22O2/c1-10(2)8-15(16)17-14-7-6-12(5)9-13(14)11(3)4/h6-7,9-11H,8H2,1-5H3 708.0;1572.0;1572.0;708.0;808.0;908.0;1584.0;1224.0;1324.0;808.0;1672.0;708.0;1324.0;1684.0;808.0;708.0;908.0;1324.0;1684.0;360.0;708.0;908.0;1091.0;1091.0;1191.0;1967.0;843.0 2 43.0179:[C]([C])=O;79.055:[c][c]c([C])[c][c];81.0702:[C]([C])[c][c][c][C];91.0546:[c]1[c]c([C])[c][c][c]1;92.0576:[c]1[c]c([C])[c][c][c]1;93.0707:[c]1[c]c([C])[c][c][c]1;95.0492:[c]([c]c([C])[c])[c][O];95.0865:[C]([C])([C])[c][c][c][C];97.1022:[C]([C])([C])[c][c][c][C];105.0445:[c]1[c]c([C])[c][c]c1[O];105.0697:[c][c]c([C])[c][c][C][C];106.0406:[c]1[c]c([C])[c][c]c1[O];107.0859:[C]([C])([C])[c][c]c([C])[c];111.0827:[C]([C])([C])c([c])c([c])[O];117.0696:[c]1[c]c([C])[c]c([C][C])[c]1;119.0852:[c]1[c]c([C])[c]c([C][C])[c]1;121.1013:[c]1[c]c([C])[c]c([C][C])[c]1;123.1178:[c][c]c([C])[c][c][C]([C])[C];125.0952:[C]([C])([C])c([c][c][C])[c][O];133.1007:[c]1[c]c([C])[c]c([C]([C])[C])[c]1;135.08:[c]1[c]c([C])[c]c([C][C])c1[O];137.0939:[c]1[c]c([C])[c]c([C][C])c1[O];161.0953:[c]1[c]c([C])[c]c([C]([C])[C])c1O[C];175.1121:[c]1[c]c([C])[c]c([C]([C])[C])c1O[C][C];177.1282:[c]1[c]c([C])[c]c([C]([C])[C])c1O[C][C];193.1595:[C]([C])([C])[C][C]O[c]c([c][c][C])[C]([C])[C];217.1594:[c]1[c]c([C])[c]c([C]([C])[C])c1O[C][C][C]([C])[C] 234.161979944 CNP0310733 C15H22O2 43.0179:[C2H2O]+H+;79.055:[C6H6]+H+;81.0702:[C6H8]+H+;91.0546:[C7H6]+H+;92.0576:[C7H6+H]+H+;93.0707:[C7H6+2H]+H+;95.0492:[C6H6O]+H+;95.0865:[C7H11]+;97.1022:[C7H11+H]+H+;105.0445:[C7H6O-H]+;105.0697:[C8H10-H]+;106.0406:[C7H6O]+;107.0859:[C8H12-H]+;111.0827:[C7H9O+H]+H+;117.0696:[C9H10-H]+;119.0852:[C9H10]+H+;121.1013:[C9H10+2H]+H+;123.1178:[C9H13+H]+H+;125.0952:[C8H11O+H]+H+;133.1007:[C10H13]+;135.08:[C9H10O]+H+;137.0939:[C9H10O+2H]+H+;161.0953:[C11H13O]+;175.1121:[C12H15O]+;177.1282:[C12H15O+H]+H+;193.1595:[C13H20O]+H+;217.1594:[C15H22O-H]+ UHFFFAOYSA UUWAUYJLHCWFPZ 263.91423850913384 43.0179_37.3;79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0445_28.6;105.0697_93.2;106.0406_27.3;107.0859_233.1;111.0827_32.6;117.0696_86.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;133.1007_126.5;135.08_34.6;137.0939_28.6;161.0953_32.6;175.1121_36.0;177.1282_73.3;193.1595_27.3;217.1594_50.0 27 63 722 722_CNP0310733 0.6947101609369195 0.3549125496830591 InChI=1S/C15H22O2/c1-6-12(5)15(16)17-14-9-11(4)7-8-13(14)10(2)3/h7-10,12H,6H2,1-5H3 1684.0;908.0;1572.0;1224.0;708.0;808.0;908.0;1584.0;1672.0;808.0;1672.0;708.0;1324.0;1684.0;808.0;708.0;908.0;1324.0;1684.0;360.0;708.0;908.0;1091.0;1091.0;1191.0;1967.0;843.0 2 43.0179:[c]([c])[O];59.0481:[C]([C])[C]=O;79.055:[c]([c]c([C])[c])[c];81.0702:[c]([c])[c][C]([C])[C];91.0546:[c]1[c]c([C])[c][c][c]1;92.0576:[c]1[c]c([C])[c][c][c]1;93.0707:[c]1[c]c([C])[c][c][c]1;95.0492:[c][c]c([C])[c][c][O];95.0865:[c]([c][c][C])[c][C][C];105.0445:[c]1[c]c([C])[c]c([c]1)[O];105.0697:[c]([c]c([C])[c])[c][C][C];106.0406:[c]1[c]c([C])[c]c([c]1)[O];107.0859:[c]([c][c][C])[c][C]([C])[C];111.0827:[C]([C])([C])c([c])c([c])[O];117.0696:[c]1[c]c([C])[c][c]c1[C][C];119.0852:[c]1[c]c([C])[c][c]c1[C][C];121.1013:[c]1[c]c([C])[c][c]c1[C][C];123.1178:[c]([c]c([C])[c])[c][C]([C])[C];125.0952:[C]([C])([C])[c]c([c][c][C])[O];133.1007:[c]1[c]c([C])[c][c]c1[C]([C])[C];135.08:[c]1[c]c([C])[c]c(c1[C][C])[O];137.0939:[c]1[c]c([C])[c]c(c1[C][C])[O];161.0953:[c]1[c]c([C])[c]c(c1[C]([C])[C])O[C];175.1121:[C]([C])[C]([C])[C]Oc1[c]c([C])[c][c][c]1;177.1282:[C]([C])[C]([C])[C]Oc1[c]c([C])[c][c][c]1;193.1595:[C]([C])[C]([C])[C]Oc([c][c][C])[c][C]([C])[C];217.1594:[C]([C])[C]([C])[C]Oc1[c]c([C])[c][c]c1[C]([C])[C] 234.161979944 CNP0244092 C15H22O2 43.0179:[C2HO+H]+H+;59.0481:[C3H4O+2H]+H+;79.055:[C6H6]+H+;81.0702:[C6H9]+;91.0546:[C7H6]+H+;92.0576:[C7H6+H]+H+;93.0707:[C7H6+2H]+H+;95.0492:[C6H6O]+H+;95.0865:[C7H9+H]+H+;105.0445:[C7H6O-H]+;105.0697:[C8H10-H]+;106.0406:[C7H6O]+;107.0859:[C8H12-H]+;111.0827:[C7H9O+H]+H+;117.0696:[C9H10-H]+;119.0852:[C9H10]+H+;121.1013:[C9H10+2H]+H+;123.1178:[C9H13+H]+H+;125.0952:[C8H11O+H]+H+;133.1007:[C10H13]+;135.08:[C9H10O]+H+;137.0939:[C9H10O+2H]+H+;161.0953:[C11H13O]+;175.1121:[C12H15O]+;177.1282:[C12H15O+H]+H+;193.1595:[C13H20O]+H+;217.1594:[C15H22O-H]+ UHFFFAOYSA NBUBCJBQVQEAAC 260.17042246702306 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;105.0445_28.6;105.0697_93.2;106.0406_27.3;107.0859_233.1;111.0827_32.6;117.0696_86.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;133.1007_126.5;135.08_34.6;137.0939_28.6;161.0953_32.6;175.1121_36.0;177.1282_73.3;193.1595_27.3;217.1594_50.0 27 63 722 722_CNP0244092 0.6914903451684433 0.353099920154876 InChI=1S/C15H22O2/c1-10(2)8-15(16)17-14-9-12(5)6-7-13(14)11(3)4/h6-7,9-11H,8H2,1-5H3 708.0;1572.0;1224.0;708.0;808.0;908.0;1584.0;1672.0;808.0;1672.0;708.0;1324.0;1684.0;808.0;708.0;908.0;1324.0;1684.0;360.0;708.0;908.0;1091.0;1091.0;1191.0;1967.0;843.0 2 43.0179:[C]([C])=O;79.055:[c]([c]c([C])[c])[c];81.0702:[c]([c])[c][C]([C])[C];91.0546:[c]1[c]c([C])[c][c][c]1;92.0576:[c]1[c]c([C])[c][c][c]1;93.0707:[c]1[c]c([C])[c][c][c]1;95.0492:[c][c]c([C])[c][c][O];95.0865:[c]([c][c][C])[c][C][C];105.0445:[c]1[c]c([C])[c]c([c]1)[O];105.0697:[c]([c]c([C])[c])[c][C][C];106.0406:[c]1[c]c([C])[c]c([c]1)[O];107.0859:[c]([c][c][C])[c][C]([C])[C];111.0827:[C]([C])([C])c([c])c([c])[O];117.0696:[c]1[c]c([C])[c][c]c1[C][C];119.0852:[c]1[c]c([C])[c][c]c1[C][C];121.1013:[c]1[c]c([C])[c][c]c1[C][C];123.1178:[c]([c]c([C])[c])[c][C]([C])[C];125.0952:[C]([C])([C])[c]c([c][c][C])[O];133.1007:[c]1[c]c([C])[c][c]c1[C]([C])[C];135.08:[c]1[c]c([C])[c]c(c1[C][C])[O];137.0939:[c]1[c]c([C])[c]c(c1[C][C])[O];161.0953:[c]1[c]c([C])[c]c(c1[C]([C])[C])O[C];175.1121:[c]1[c]c([C])[c]c(c1[C]([C])[C])O[C][C];177.1282:[c]1[c]c([C])[c]c(c1[C]([C])[C])O[C][C];193.1595:[C]([C])([C])[C][C]Oc([c][c][C])[c][C]([C])[C];217.1594:[c]1[c]c([C])[c]c(c1[C]([C])[C])O[C][C][C]([C])[C] 234.161979944 CNP0260408 C15H22O2 43.0179:[C2H2O]+H+;79.055:[C6H6]+H+;81.0702:[C6H9]+;91.0546:[C7H6]+H+;92.0576:[C7H6+H]+H+;93.0707:[C7H6+2H]+H+;95.0492:[C6H6O]+H+;95.0865:[C7H9+H]+H+;105.0445:[C7H6O-H]+;105.0697:[C8H10-H]+;106.0406:[C7H6O]+;107.0859:[C8H12-H]+;111.0827:[C7H9O+H]+H+;117.0696:[C9H10-H]+;119.0852:[C9H10]+H+;121.1013:[C9H10+2H]+H+;123.1178:[C9H13+H]+H+;125.0952:[C8H11O+H]+H+;133.1007:[C10H13]+;135.08:[C9H10O]+H+;137.0939:[C9H10O+2H]+H+;161.0953:[C11H13O]+;175.1121:[C12H15O]+;177.1282:[C12H15O+H]+H+;193.1595:[C13H20O]+H+;217.1594:[C15H22O-H]+ UHFFFAOYSA NZIACPHCVAFJBR 258.841665311085 43.0179_37.3;79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;105.0445_28.6;105.0697_93.2;106.0406_27.3;107.0859_233.1;111.0827_32.6;117.0696_86.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;133.1007_126.5;135.08_34.6;137.0939_28.6;161.0953_32.6;175.1121_36.0;177.1282_73.3;193.1595_27.3;217.1594_50.0 26 63 722 722_CNP0260408 0.6905940653030562 0.3506221130530589 InChI=1S/C15H22O2/c1-14(2)6-3-7-15-9-17-13-12(15)10(8-16-13)4-5-11(14)15/h4,11-13H,3,5-9H2,1-2H3 1404.0;1756.0;1492.0;1404.0;1392.0;1044.0;1492.0;1404.0;1492.0;1392.0;1404.0;1404.0;1392.0;1504.0;1492.0;1492.0;1504.0;1504.0;1504.0;1404.0;1404.0;1404.0;1640.0;1540.0;820.0 2 43.0179:O([C])[C];81.0702:[C]([C])[C][C]([C])[C];93.0707:[C]([C]=[C])[C][C]([C])[C];95.0492:[C][C]=C1[C]O[C][C]1;95.0865:[C]([C]=[C])[C][C]([C])[C];97.1022:[C]([C])C([C])([C])[C][C];107.0859:[C]([C]=[C])[C]C([C])([C])[C];111.0827:[C][C][C][C]1[C]O[C][C]1;121.1013:[C]([C]=[C])[C]C([C])([C])[C][C];123.1178:[C]([C])[C][C]([C])C([C])([C])[C];125.0952:[C]([C]=[C][C][O])[C][C]([C])[C];135.08:[C]1[C]=C2[C]O[C][C]2[C]([C])[C]1;136.1213:[C]1[C][C][C]([C]([C])C1([C])[C])[C];137.0939:[C]([C]=[C][C][O])[C]C([C])([C])[C];147.1185:[C]([C]=[C])[C]1C([C])([C])[C][C][C][C]1;160.1199:[C]1[C][C][C]([C]([C])C1([C])[C])[C][C]=[C];161.0953:[C]1[C]=C2[C]O[C][C]2[C]([C][C][C])[C]1;174.1391:[C]1[C][C]C([C])([C]([C])C1([C])[C])[C][C]=[C];175.1121:[C]1[C]=C2[C]O[C][C]2[C][C]1C([C])([C])[C];175.1487:[C]1[C][C]C([C])([C]([C])C1([C])[C])[C][C]=[C];177.1282:[C]1[C]=C2[C]O[C][C]2[C][C]1C([C])([C])[C];193.1595:[C]([C]=C1[C]O[C][C]1)[C]C([C])([C])[C][C][C];200.1528:[C]1[C]=C([C])[C]([C])C2([C][C][C]C([C])([C])[C]12)[C];201.1633:[C]1[C]=C([C])[C]([C])C2([C][C][C]C([C])([C])[C]12)[C];217.1594:[C]1[C]=C([C])[C]2[C]O[C]C32[C][C][C]C([C])([C])[C]13 234.161979944 CNP0110606 C15H22O2 43.0179:[C2H3O]+;81.0702:[C6H10-H]+;93.0707:[C7H10-H]+;95.0492:[C6H7O]+;95.0865:[C7H10]+H+;97.1022:[C7H13]+;107.0859:[C8H12-H]+;111.0827:[C7H10O]+H+;121.1013:[C9H14-H]+;123.1178:[C9H15]+;125.0952:[C8H12O]+H+;135.08:[C9H10O]+H+;136.1213:[C10H16]+;137.0939:[C9H14O-H]+;147.1185:[C11H16-H]+;160.1199:[C12H17-H]+;161.0953:[C11H14O-H]+;174.1391:[C13H19-H]+;175.1121:[C12H16O-H]+;175.1487:[C13H19]+;177.1282:[C12H16O]+H+;193.1595:[C13H20O]+H+;200.1528:[C15H22-2H]+;201.1633:[C15H22-H]+;217.1594:[C15H22O-H]+ UHFFFAOYSA VPPKLPHBKTZWEF 257.02529640261105 43.0179_37.3;81.0702_35.3;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;107.0859_233.1;111.0827_32.6;121.1013_46.0;123.1178_86.6;125.0952_73.3;135.08_34.6;136.1213_32.0;137.0939_28.6;147.1185_44.0;160.1199_159.8;161.0953_32.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;200.1528_32.0;201.1633_30.0;217.1594_50.0 25 63 722 722_CNP0110606 0.681287843692862 0.3487499399999182 InChI=1S/C15H22O2/c1-14(2)7-4-8-15(3)12(10-17)11(9-16)5-6-13(14)15/h9-10,13H,4-8H2,1-3H3 1060.0;1856.0;1903.0;1408.0;1592.0;1044.0;1244.0;1244.0;1656.0;896.0;1244.0;796.0;1244.0;796.0;1044.0;896.0;1308.0;1686.0;1586.0;1044.0;843.0;1144.0;1144.0 2 43.0179:[C][C]=O;81.0702:[C]([C])[C][C]([C])[C];95.0492:[C]([C])[C]([C])[C][C]=O;95.0865:[C]([C][C])C([C])([C])[C];97.1022:[C]([C])C([C])([C])[C][C];107.0859:[C]1[C][C][C]([C])[C][C]1[C];111.0827:[C][C][C][C]([C])[C][C]=O;121.1013:[C]1[C][C][C]([C])[C]([C])[C]1[C];123.1178:[C]1[C][C][C]([C])[C]C1([C])[C];125.0952:[C]([C][C][C]=O)[C][C]([C])[C];135.08:[C]1[C][C]=C([C]=O)C([C])([C])[C]1;136.1213:[C]([C])[C]1[C]([C])[C][C][C][C]1[C];137.0939:[C]1[C][C]=C([C]=O)C([C])([C])[C]1;147.1185:[C]1[C][C]C([C])([C][C])[C]C1([C])[C];161.0953:[C]1[C][C]=C([C]=O)C([C])([C][C][C])[C]1;174.1391:[C]1[C][C]=[C]C2([C])[C][C][C]C([C])([C])[C]12;175.1121:[C]1[C][C]=C([C]=O)[C]([C])[C]1C([C])([C])[C];175.1487:[C]1[C][C]=[C]C2([C])[C][C][C]C([C])([C])[C]12;177.1282:[C]1[C][C]=C([C]=O)[C]([C])[C]1C([C])([C])[C];193.1595:[C]1[C][C]=C([C]=O)C2([C])[C][C][C][C]([C])[C]12;200.1528:[C]1[C]C([C])=C([C])C2([C])[C][C][C]C([C])([C])[C]12;201.1633:[C]1[C]C([C])=C([C])C2([C])[C][C][C]C([C])([C])[C]12;217.1594:[C]1[C]C([C])=C([C]=O)C2([C])[C][C][C]C([C])([C])[C]12 234.161979944 CNP0185521 C15H22O2 43.0179:[C2HO+H]+H+;81.0702:[C6H11-2H]+;95.0492:[C6H8O-H]+;95.0865:[C7H13-2H]+;97.1022:[C7H13]+;107.0859:[C8H13-2H]+;111.0827:[C7H10O]+H+;121.1013:[C9H15-2H]+;123.1178:[C9H16-H]+;125.0952:[C8H12O]+H+;135.08:[C9H11O]+;136.1213:[C10H17-H]+;137.0939:[C9H11O+H]+H+;147.1185:[C11H17-2H]+;161.0953:[C11H15O-2H]+;174.1391:[C13H20-2H]+;175.1121:[C12H17O-2H]+;175.1487:[C13H20-H]+;177.1282:[C12H17O]+;193.1595:[C13H18O+2H]+H+;200.1528:[C15H22-2H]+;201.1633:[C15H22-H]+;217.1594:[C15H22O-H]+ UHFFFAOYSA AJDMJBJWEHIWMK 255.6528905674216 43.0179_37.3;81.0702_35.3;95.0492_49.3;95.0865_86.6;97.1022_46.6;107.0859_233.1;111.0827_32.6;121.1013_46.0;123.1178_86.6;125.0952_73.3;135.08_34.6;136.1213_32.0;137.0939_28.6;147.1185_44.0;161.0953_32.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;200.1528_32.0;201.1633_30.0;217.1594_50.0 23 63 722 722_CNP0185521 0.6783954782855266 0.3434649119966673 InChI=1S/C15H22O2/c1-2-3-5-12-15(16)17-13-8-11-14-9-6-4-7-10-14/h4,6-7,9-10H,2-3,5,8,11-13H2,1H3 708.0;708.0;448.0;1303.0;348.0;348.0;448.0;1684.0;1684.0;348.0;1091.0;448.0;1291.0;360.0;1091.0;460.0;1191.0;1291.0;1967.0;360.0;843.0;460.0 2 43.0179:[C]([C])=O;59.0481:[C][C][C][O];79.055:[c]1[c][c][c][c][c]1;81.0702:[C]([C])[C][C][C][C];91.0546:[c]1[c][c][c]c([c]1)[C];92.0576:[c]1[c][c][c]c([c]1)[C];93.0707:[c]1[c][c][c]c([c]1)[C];95.0492:[c]([c])[c][C][C][C][O];95.0865:[c]([c])c([c])[C][C][C];105.0697:[c]1[c][c][c]c([c]1)[C][C];107.0859:[c]1[c][c][c]c([c]1)[C][C];111.0827:[C]([C])[C][C][C][C]O[C];119.0852:[c]1[c][c][c]c([c]1)[C][C][C];121.1013:[c]1[c][c][c]c([c]1)[C][C][C];125.0952:[C]([C])[C][C][C][C]O[C][C];135.08:[c]1[c][c][c]c([c]1)[C][C][C][O];137.0939:[c]1[c][c][c]c([c]1)[C][C][C][O];161.0953:[c]1[c][c][c]c([c]1)[C][C][C]O[C][C];175.1121:[c]1[c][c][c]c([c]1)[C][C][C]O[C][C][C];177.1282:[c]1[c][c][c]c([c]1)[C][C][C]O[C][C][C];193.1595:[C]([C])[C][C][C][C]O[C][C][C]c([c][c])[c];217.1594:[C]([C])[C][C][C][C]O[C][C][C]c1[c][c][c][c][c]1 234.161979944 CNP0381082 C15H22O2 43.0179:[C2H2O]+H+;59.0481:[C3H6O]+H+;79.055:[C6H5+H]+H+;81.0702:[C6H11-2H]+;91.0546:[C7H7]+;92.0576:[C7H7]+H+;93.0707:[C7H7+H]+H+;95.0492:[C6H8O-H]+;95.0865:[C7H9+H]+H+;105.0697:[C8H9]+;107.0859:[C8H9+H]+H+;111.0827:[C7H13O-2H]+;119.0852:[C9H11]+;121.1013:[C9H11+H]+H+;125.0952:[C8H15O-2H]+;135.08:[C9H11O]+;137.0939:[C9H11O+H]+H+;161.0953:[C11H13O]+;175.1121:[C12H15O]+;177.1282:[C12H15O+H]+H+;193.1595:[C13H20O]+H+;217.1594:[C15H22O-H]+ UHFFFAOYSA RSOGLEKUVSFLMO 251.7786743144777 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;105.0697_93.2;107.0859_233.1;111.0827_32.6;119.0852_193.1;121.1013_46.0;125.0952_73.3;135.08_34.6;137.0939_28.6;161.0953_32.6;175.1121_36.0;177.1282_73.3;193.1595_27.3;217.1594_50.0 22 63 722 722_CNP0381082 0.6824577614865331 0.3426376659980235 InChI=1S/C15H22O2/c1-10-5-7-14(3)11(2)12(6-8-16)13(17)9-15(10,14)4/h6,8,10-11H,5,7,9H2,1-4H3 612.0;1492.0;1244.0;1044.0;1044.0;1144.0;1244.0;1639.0;1244.0;1044.0;1555.0;1160.0;1244.0;1244.0;796.0;960.0;612.0;1392.0;1686.0;1586.0;1244.0;843.0;1144.0;1044.0 2 43.0179:[C]([C])=O;81.0702:[C]([C])[C]([C])[C][C];93.0707:[C]1[C][C][C]([C])[C]1[C];95.0492:[C]([C])C(=[C])C([C])=O;95.0865:[C]1[C][C][C]([C])[C]1[C];97.1022:[C]1[C][C][C]([C])[C]1[C];106.0406:[C][C]=C([C][C])C([C])=O;107.0859:[C]1[C][C]C([C])([C])[C]1[C];111.0827:[C]([C])([C])[C]([C])[C][C]=O;121.1013:[C]1[C][C][C]([C])C1([C])[C][C];123.1178:[C]1[C][C]([C])C([C])([C])[C]1[C];125.0952:[C]([C])[C]([C])[C]([C])[C][C]=O;135.08:[C]1[C][C]C([C])([C][C]=O)[C]1[C];136.1213:[C]1[C][C]C([C])([C])C1([C])[C][C];137.0939:[C]1[C][C]C([C])([C][C]=O)[C]1[C];161.0953:[C]1([C])C(=[C])C([C][C]([C])C1([C])[C])=O;174.1391:[C]1[C][C]([C])C2([C])[C][C][C][C]([C])C12[C];175.1121:[C]1[C][C]C2([C])[C]C([C][C]([C])C12[C])=O;175.1487:[C]1[C][C]([C])C([C])([C])C1([C])[C]([C])[C]=[C];177.1282:[C]1[C][C]C2([C])[C]C([C][C]([C])C12[C])=O;193.1595:[C]1[C][C]([C])C2([C])[C]C([C][C]([C])C12[C])=O;200.1528:[C]1[C][C]([C])C2([C])[C][C]C(=[C][C])[C]([C])C12[C];201.1633:[C]1[C][C]([C])C2([C])[C][C]C(=[C][C])[C]([C])C12[C];217.1594:[C]1[C][C]([C])C2([C])[C]C(C(=[C][C])[C]([C])C12[C])=O 234.161979944 CNP0203061 C15H22O2 43.0179:[C2H2O]+H+;81.0702:[C6H10-H]+;93.0707:[C7H11-2H]+;95.0492:[C6H7O]+;95.0865:[C7H11]+;97.1022:[C7H11+H]+H+;106.0406:[C7H8O-2H]+;107.0859:[C8H13-2H]+;111.0827:[C7H11O]+;121.1013:[C9H15-2H]+;123.1178:[C9H16-H]+;125.0952:[C8H12O]+H+;135.08:[C9H13O-2H]+;136.1213:[C10H17-H]+;137.0939:[C9H13O]+;161.0953:[C11H15O-2H]+;174.1391:[C13H20-2H]+;175.1121:[C12H17O-2H]+;175.1487:[C13H21-2H]+;177.1282:[C12H17O]+;193.1595:[C13H20O]+H+;200.1528:[C15H22-2H]+;201.1633:[C15H22-H]+;217.1594:[C15H22O-H]+ UHFFFAOYSA UTBNMEBYMCRASO 251.17225749111236 43.0179_37.3;81.0702_35.3;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;106.0406_27.3;107.0859_233.1;111.0827_32.6;121.1013_46.0;123.1178_86.6;125.0952_73.3;135.08_34.6;136.1213_32.0;137.0939_28.6;161.0953_32.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;200.1528_32.0;201.1633_30.0;217.1594_50.0 24 63 722 722_CNP0203061 0.6753507112707314 0.3420378272889516 InChI=1S/C15H22O2/c1-14(2)7-4-8-15(3)12(10-17)11(9-16)5-6-13(14)15/h5,9-10,12-13H,4,6-8H2,1-3H3 696.0;1756.0;1439.0;1592.0;1044.0;1244.0;1244.0;1392.0;896.0;1244.0;796.0;1244.0;796.0;1044.0;696.0;1144.0;1686.0;1586.0;1044.0;843.0;1144.0;1144.0 2 43.0179:[C][C]=O;81.0702:[C]([C])[C][C]([C])[C];95.0492:[C][C]=C([C])[C][C]=O;95.0865:[C]([C][C])C([C])([C])[C];97.1022:[C]([C])C([C])([C])[C][C];107.0859:[C]1[C][C][C]([C])[C][C]1[C];111.0827:[C][C][C][C]([C])[C][C]=O;121.1013:[C]1[C][C][C]([C])[C]([C])[C]1[C];123.1178:[C]1[C][C][C]([C])[C]C1([C])[C];125.0952:[C]([C]=[C][C]=O)[C][C]([C])[C];135.08:[C]1[C]=[C][C]([C]=O)C([C])([C])[C]1;136.1213:[C]1[C][C]C([C])([C])[C]C1([C])[C];137.0939:[C]1[C]=[C][C]([C]=O)C([C])([C])[C]1;161.0953:[C]1[C]=[C][C]([C]=O)C([C])([C][C][C])[C]1;174.1391:[C]1[C]=[C][C]C2([C])[C][C][C]C([C])([C])[C]12;175.1121:[C]1[C]=[C][C]([C]=O)[C]([C])[C]1C([C])([C])[C];175.1487:[C]1[C]=[C][C]C2([C])[C][C][C]C([C])([C])[C]12;177.1282:[C]1[C]=[C][C]([C]=O)[C]([C])[C]1C([C])([C])[C];193.1595:[C]([C]=[C][C]=O)[C]1C([C])([C])[C][C][C][C]1[C];200.1528:[C]1[C]=C([C])[C]([C])C2([C])[C][C][C]C([C])([C])[C]12;201.1633:[C]1[C]=C([C])[C]([C])C2([C])[C][C][C]C([C])([C])[C]12;217.1594:[C]1[C]=C([C])[C]([C]=O)C2([C])[C][C][C]C([C])([C])[C]12 234.161979944 CNP0106941 C15H22O2 43.0179:[C2H2O]+H+;81.0702:[C6H10-H]+;95.0492:[C6H6O]+H+;95.0865:[C7H13-2H]+;97.1022:[C7H13]+;107.0859:[C8H13-2H]+;111.0827:[C7H11O]+;121.1013:[C9H15-2H]+;123.1178:[C9H16-H]+;125.0952:[C8H11O+H]+H+;135.08:[C9H11O]+;136.1213:[C10H17-H]+;137.0939:[C9H11O+H]+H+;161.0953:[C11H15O-2H]+;174.1391:[C13H20-2H]+;175.1121:[C12H17O-2H]+;175.1487:[C13H20-H]+;177.1282:[C12H17O]+;193.1595:[C13H20O]+H+;200.1528:[C15H22-2H]+;201.1633:[C15H22-H]+;217.1594:[C15H22O-H]+ UHFFFAOYSA AZJUJOFIHHNCSV 250.7325427205564 43.0179_37.3;81.0702_35.3;95.0492_49.3;95.0865_86.6;97.1022_46.6;107.0859_233.1;111.0827_32.6;121.1013_46.0;123.1178_86.6;125.0952_73.3;135.08_34.6;136.1213_32.0;137.0939_28.6;161.0953_32.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;200.1528_32.0;201.1633_30.0;217.1594_50.0 22 63 722 722_CNP0106941 0.67544208810182 0.3407199852613206 InChI=1S/C15H22O2/c1-9(2)11-7-14(4)10(3)5-6-13-15(14,17-13)8-12(11)16/h10-11,13H,1,5-8H2,2-4H3 696.0;1504.0;1539.0;1439.0;1639.0;1539.0;796.0;1392.0;1392.0;1516.0;696.0;1516.0;1392.0;696.0;1244.0;1144.0;796.0;1516.0;1616.0;1244.0;1516.0;1044.0;696.0;1663.0;1563.0;820.0 2 43.0179:[C]([C])=O;59.0481:[C]([C])[C][O];79.055:C(=[C])([C])[C][C][C];81.0702:C(=[C])([C])[C][C][C];92.0576:C(=[C])([C])[C]([C])[C][C];93.0707:C(=[C])([C])[C]([C])[C][C];95.0492:C(=[C])([C])[C]C([C])=O;95.0865:C(=[C])([C])[C][C][C][C];97.1022:[C][C][C]([C])[C]([C])[C];107.0859:[C]1[C][C]([C])[C]([C])[C][C]1;111.0827:C(=[C])([C])[C]([C])C([C])=O;121.1013:[C]1[C][C]([C])C([C])([C])[C][C]1;123.1178:C(=[C])([C])[C][C][C]([C])[C][C];125.0952:[C]1[C][C]([C])[C]([C])[C]2[C]1O2;135.08:[C]1[C][C]C([C])([C])C2([C])[C]1O2;136.1213:C(=[C])([C])[C][C][C]([C])[C]([C])[C];137.0939:[C]1[C][C]([C])C([C])([C])[C]2[C]1O2;161.0953:C(=[C])([C])[C]1[C][C]([C])[C]([C]C1=O)[C];174.1391:[C]1[C][C]([C])C([C])([C][C]C(=[C])[C])[C][C]1;175.1121:[C]1[C][C]([C])C([C])([C][C][C]=[C])[C]2[C]1O2;175.1487:[C]1[C][C]([C])C([C])([C][C]C(=[C])[C])[C][C]1;177.1282:[C]1[C][C]([C])C([C])([C][C][C]=[C])[C]2[C]1O2;193.1595:[C]1[C][C]([C])C([C])([C][C]C(=[C])[C])[C]2[C]1O2;200.1528:[C]1[C][C]([C])C2([C])[C][C](C(=[C])[C])[C][C][C]2[C]1;201.1633:[C]1[C][C]([C])C2([C])[C][C](C(=[C])[C])[C][C][C]2[C]1;217.1594:[C]1[C][C]([C])C2([C])[C][C](C(=[C])[C])C([C][C]2[C]1)=O 234.161979944 CNP0328348 C15H22O2 43.0179:[C2H2O]+H+;59.0481:[C3H5O+H]+H+;79.055:[C6H8-H]+;81.0702:[C6H8]+H+;92.0576:[C7H10-2H]+;93.0707:[C7H10-H]+;95.0492:[C6H8O-H]+;95.0865:[C7H11]+;97.1022:[C7H13]+;107.0859:[C8H12-H]+;111.0827:[C7H10O]+H+;121.1013:[C9H14-H]+;123.1178:[C9H15]+;125.0952:[C8H12O]+H+;135.08:[C9H13O-2H]+;136.1213:[C10H17-H]+;137.0939:[C9H14O-H]+;161.0953:[C11H14O-H]+;174.1391:[C13H20-2H]+;175.1121:[C12H17O-2H]+;175.1487:[C13H20-H]+;177.1282:[C12H17O]+;193.1595:[C13H20O]+H+;200.1528:[C15H22-2H]+;201.1633:[C15H22-H]+;217.1594:[C15H22O-H]+ UHFFFAOYSA LIDIQYFRVZJBKG 249.7664920205185 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;107.0859_233.1;111.0827_32.6;121.1013_46.0;123.1178_86.6;125.0952_73.3;135.08_34.6;136.1213_32.0;137.0939_28.6;161.0953_32.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;200.1528_32.0;201.1633_30.0;217.1594_50.0 26 63 722 722_CNP0328348 0.6752644578318913 0.3366049859466462 InChI=1S/C15H22O2/c1-10-5-4-6-12-7-15-14(17-15,9-13(10,12)3)11(2)8-16-15/h10,12H,2,4-9H2,1,3H3 1320.0;1492.0;1244.0;1416.0;1044.0;1144.0;1628.0;1256.0;1604.0;1244.0;1604.0;1504.0;1244.0;1504.0;796.0;808.0;1404.0;1604.0;1640.0;1540.0;1504.0;820.0;1404.0;1404.0 2 43.0179:[C][C][O];81.0702:[C]([C])([C])[C]([C])[C];93.0707:[C]1[C][C][C][C]([C])[C]1;95.0492:C(=[C])([C])[C]1[C]([C])O1;95.0865:[C]1[C][C][C][C]([C])[C]1;97.1022:[C]1[C][C][C][C]([C])[C]1;106.0406:[C]1[C][C]2[C]([C][C]1[C])O2;107.0859:[C]1[C][C][C]C([C])([C])[C]1;111.0827:[C]1[C][C]2[C]([C][C]1[C])O2;121.1013:[C]1[C][C][C]([C])C([C])([C])[C]1;123.1178:[C]1[C][C][C]C([C])([C])[C]1[C];125.0952:[C]1([C])[C][C]2[C]([C][C]1[C])O2;135.08:[C]([C])[C]1[C][C]2[C]([C][C]1[C])O2;136.1213:[C]1[C][C][C]C([C])([C][C])[C]1[C];137.0939:[C]([C])[C]1[C][C]2[C]([C][C]1[C])O2;160.1199:[C]1[C][C][C]2[C][C][C][C]C2([C])[C]1[C];161.0953:[C]1[C][C][C]2[C][C]3[C]([C]C2([C])[C]1)O3;175.1121:[C]([C])C1([C])[C]C2([C]=[C])[C]([C][C]1[C])O2;175.1487:[C]1[C][C][C]([C])C([C])([C][C][C]=[C])[C]1[C];177.1282:[C]1[C][C][C]2[C][C]3[C]([C]C2([C])[C]1[C])O3;193.1595:[C]1[C][C][C]([C])C([C])([C][C]([C]=[C])[O])[C]1[C];200.1528:[C]1[C][C][C]2[C][C][C]([C]C2([C])[C]1[C])C(=[C])[C];201.1633:[C]1[C][C][C]2[C][C][C]([C]C2([C])[C]1[C])C(=[C])[C];217.1594:[C]1[C][C][C]2[C][C]3C([C]C2([C])[C]1[C])(C(=[C])[C])O3 234.161979944 CNP0426482 C15H22O2 43.0179:[C2H2O]+H+;81.0702:[C6H10-H]+;93.0707:[C7H11-2H]+;95.0492:[C6H6O]+H+;95.0865:[C7H11]+;97.1022:[C7H11+H]+H+;106.0406:[C7H8O-2H]+;107.0859:[C8H13-2H]+;111.0827:[C7H8O+2H]+H+;121.1013:[C9H15-2H]+;123.1178:[C9H16-H]+;125.0952:[C8H10O+2H]+H+;135.08:[C9H12O-H]+;136.1213:[C10H16]+;137.0939:[C9H12O]+H+;160.1199:[C12H18-2H]+;161.0953:[C11H15O-2H]+;175.1121:[C12H16O-H]+;175.1487:[C13H20-H]+;177.1282:[C12H18O-H]+;193.1595:[C13H20O]+H+;200.1528:[C15H22-2H]+;201.1633:[C15H22-H]+;217.1594:[C15H22O-H]+ UHFFFAOYSA WZTPTEHUFLYRGT 246.749971158953 43.0179_37.3;81.0702_35.3;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;106.0406_27.3;107.0859_233.1;111.0827_32.6;121.1013_46.0;123.1178_86.6;125.0952_73.3;135.08_34.6;136.1213_32.0;137.0939_28.6;160.1199_159.8;161.0953_32.6;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;200.1528_32.0;201.1633_30.0;217.1594_50.0 24 63 722 722_CNP0426482 0.6740277557279901 0.3346000751238992 InChI=1S/C15H22O2/c1-10(9-16)8-12-5-4-11(2)13-6-7-14(3)15(12,13)17-14/h8-9,11-13H,4-7H2,1-3H3 1060.0;1504.0;1244.0;1044.0;1639.0;1539.0;796.0;1439.0;1044.0;1244.0;696.0;1516.0;1416.0;696.0;1244.0;1416.0;796.0;1268.0;1532.0;1160.0;1244.0;712.0;896.0;1663.0;1563.0;820.0 2 43.0179:[C][C]=O;59.0481:[C]([C])([C])[O];79.055:[C]([C])[C][C]=[C][C];81.0702:[C]([C])[C][C]=[C][C];92.0576:[C]([C])[C][C]=C([C])[C];93.0707:[C]([C])[C][C]=C([C])[C];95.0492:C([C])(=[C][C][C])[C]=O;95.0865:[C]([C])[C][C]=C([C])[C];97.1022:[C][C][C]([C])[C][C][C];107.0859:[C]([C][C][C])[C][C]=[C][C];111.0827:[C]([C])[C][C]=C([C])[C]=O;121.1013:[C]1[C][C]([C]([C])[C])[C][C]1[C];123.1178:[C]1[C][C]([C]([C])[C])[C][C]1[C];125.0952:[C]1[C][C]([C][C])[C]2C1([C])O2;135.08:[C][C][C][C]1[C][C]C2([C])[C]1O2;136.1213:[C][C][C]([C])[C]1[C][C][C]([C])[C]1;137.0939:[C]1[C][C]([C]([C])[C])[C]2C1([C])O2;147.1185:[C]1[C][C]([C])[C]2[C][C][C]([C])[C]2[C]1;160.1199:[C]1[C][C]([C])[C]2[C][C][C]([C])[C]2[C]1[C];161.0953:[C]1[C][C][C]2[C][C]C3([C])C2([C]1[C])O3;175.1121:[C]1[C][C]([C][C])C2([C][C]=[C][C])C1([C])O2;177.1282:[C]1[C][C]([C])[C]2[C][C]C3([C])C2([C]1[C])O3;193.1595:[C]1[C][C]([C])[C]2[C][C]C3([C])C2([C]1[C]=[C])O3;200.1528:[C]1[C][C]([C])[C]2[C][C][C]([C])[C]2[C]1[C]=C([C])[C];201.1633:[C]1[C][C]([C])[C]2[C][C][C]([C])[C]2[C]1[C]=C([C])[C];217.1594:[C]1[C][C]([C])[C]2[C][C][C]([C])[C]2[C]1[C]=C([C])[C]=O 234.161979944 CNP0202579 C15H22O2 43.0179:[C2HO+H]+H+;59.0481:[C3H5O+H]+H+;79.055:[C6H9-2H]+;81.0702:[C6H9]+;92.0576:[C7H10-2H]+;93.0707:[C7H10-H]+;95.0492:[C6H8O-H]+;95.0865:[C7H10]+H+;97.1022:[C7H13]+;107.0859:[C8H13-2H]+;111.0827:[C7H10O]+H+;121.1013:[C9H14-H]+;123.1178:[C9H14]+H+;125.0952:[C8H12O]+H+;135.08:[C9H13O-2H]+;136.1213:[C10H16]+;137.0939:[C9H14O-H]+;147.1185:[C11H17-2H]+;160.1199:[C12H18-2H]+;161.0953:[C11H15O-2H]+;175.1121:[C12H17O-2H]+;177.1282:[C12H18O-H]+;193.1595:[C13H18O+2H]+H+;200.1528:[C15H22-2H]+;201.1633:[C15H22-H]+;217.1594:[C15H22O-H]+ UHFFFAOYSA WZFLXDPAHIAFNU 245.2802612368085 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;107.0859_233.1;111.0827_32.6;121.1013_46.0;123.1178_86.6;125.0952_73.3;135.08_34.6;136.1213_32.0;137.0939_28.6;147.1185_44.0;160.1199_159.8;161.0953_32.6;175.1121_36.0;177.1282_73.3;193.1595_27.3;200.1528_32.0;201.1633_30.0;217.1594_50.0 26 63 722 722_CNP0202579 0.6728254831594316 0.3316413666113796 InChI=1S/C15H22O2/c1-13(2)8-12(17)15-7-5-11(16)14(3,9-15)6-4-10(13)15/h10H,4-9H2,1-3H3 696.0;1492.0;1492.0;1392.0;1639.0;1244.0;1044.0;1639.0;1244.0;1539.0;796.0;1492.0;696.0;1144.0;1686.0;1586.0;1539.0;1044.0;843.0;1539.0;1044.0 2 43.0179:[C]([C])=O;81.0702:[C]([C][C])[C]([C])[C];95.0492:[C]([C])[C]([C])C([C])=O;97.1022:[C][C][C]C([C])([C])[C];111.0827:[C]([C])C([C])([C])C([C])=O;123.1178:[C]([C][C]C([C])([C])[C])[C][C];125.0952:C1([C]C([C])([C])[C][C]1[C])=O;133.1007:[C]1[C][C][C]2[C][C][C]C1([C])[C]2;135.08:[C]1[C][C][C]2[C][C]C([C]1[C]2)=O;136.1213:[C]1[C][C][C]2[C][C][C]C1([C])[C]2;137.0939:[C]1([C])C([C])([C])[C]C([C]1[C])=O;160.1199:[C]1[C][C]2C([C])([C])[C][C][C]2[C][C]1[C];161.0953:[C]1[C][C]2[C]([C])[C]C([C]2[C][C]1[C])=O;174.1391:[C]1[C][C]2C([C])([C])[C][C]C2([C])[C][C]1[C];175.1121:[C]1[C][C]([C][C])[C]2[C][C]C(C1([C])[C]2)=O;175.1487:[C]1[C][C]2C([C])([C])[C][C]C2([C])[C][C]1[C];177.1282:[C]1[C][C]2C([C])([C])[C]C([C]2[C][C]1[C])=O;193.1595:[C]1[C][C]2C([C])([C])[C]C(C2([C])[C][C]1[C])=O;200.1528:[C]1[C][C]2C([C])([C])[C][C]C32[C][C][C]C1([C])[C]3;201.1633:[C]1[C][C]2C([C])([C])[C][C]C32[C][C][C]C1([C])[C]3;217.1594:[C]1[C][C]2C([C])([C])[C]C(C32[C][C][C]C1([C])[C]3)=O 234.161979944 CNP0237428 C15H22O2 43.0179:[C2H2O]+H+;81.0702:[C6H10-H]+;95.0492:[C6H8O-H]+;97.1022:[C7H13]+;111.0827:[C7H11O]+;123.1178:[C9H16-H]+;125.0952:[C8H11O+H]+H+;133.1007:[C10H14-H]+;135.08:[C9H11O]+;136.1213:[C10H14+H]+H+;137.0939:[C9H13O]+;160.1199:[C12H18-2H]+;161.0953:[C11H15O-2H]+;174.1391:[C13H20-2H]+;175.1121:[C12H17O-2H]+;175.1487:[C13H20-H]+;177.1282:[C12H18O-H]+;193.1595:[C13H20O]+H+;200.1528:[C15H22-2H]+;201.1633:[C15H22-H]+;217.1594:[C15H22O-H]+ UHFFFAOYSA FGHWBFRAAVLHJZ 243.11136514016047 43.0179_37.3;81.0702_35.3;95.0492_49.3;97.1022_46.6;111.0827_32.6;123.1178_86.6;125.0952_73.3;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;160.1199_159.8;161.0953_32.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;200.1528_32.0;201.1633_30.0;217.1594_50.0 21 63 722 722_CNP0237428 0.6688237254828326 0.3239543917407597 InChI=1S/C15H22O2/c1-10-8-12(17)13-14(2,3)6-5-7-15(13,4)11(10)9-16/h8-9,11,13H,5-7H2,1-4H3 696.0;1903.0;1439.0;1856.0;1656.0;1244.0;1244.0;1044.0;1639.0;1244.0;1244.0;796.0;1044.0;696.0;1144.0;1686.0;1586.0;1044.0;843.0;1144.0;1044.0 2 43.0179:[C][C]=O;95.0492:C([C])(=[C][C]=O)[C][C];95.0865:[C]([C][C])C([C])([C])[C];97.1022:[C]([C][C])C([C])([C])[C];107.0859:[C]1[C][C][C]([C])[C][C]1[C];111.0827:[C]([C])C([C])([C])[C][C]=O;123.1178:[C]1[C][C][C]([C])[C]C1([C])[C];125.0952:[C]([C])=[C]C([C][C]([C])[C])=O;135.08:C1([C])=[C]C([C]C([C])([C])[C]1)=O;136.1213:[C]1[C][C]C([C])([C])[C]C1([C])[C];137.0939:[C]([C])[C]([C])[C]([C]=O)C([C])=[C];147.1185:[C]1[C][C][C]([C])[C]([C][C])C1([C])[C];161.0953:[C][C][C]C1([C])[C]C([C])=[C]C([C]1)=O;174.1391:[C]1[C][C][C]([C])[C]([C][C]=[C][C])C1([C])[C];175.1121:[C]1[C][C][C]([C])[C](C([C]=[C])=O)C1([C])[C];175.1487:[C]1[C][C]C([C])([C]C([C])=[C])[C]C1([C])[C];177.1282:[C]1[C][C][C]([C])[C](C([C]=[C])=O)C1([C])[C];193.1595:[C]1[C][C][C]([C])[C](C([C]=[C][C])=O)C1([C])[C];200.1528:[C]1[C][C]C2([C])[C]([C])C([C])=[C][C][C]2C1([C])[C];201.1633:[C]1[C][C]C2([C])[C]([C])C([C])=[C][C][C]2C1([C])[C];217.1594:[C]1[C][C]C2([C])[C]([C])C([C])=[C]C([C]2C1([C])[C])=O 234.161979944 CNP0314562 C15H22O2 43.0179:[C2H2O]+H+;95.0492:[C6H6O]+H+;95.0865:[C7H13-2H]+;97.1022:[C7H13]+;107.0859:[C8H13-2H]+;111.0827:[C7H11O]+;123.1178:[C9H16-H]+;125.0952:[C8H11O+H]+H+;135.08:[C9H11O]+;136.1213:[C10H17-H]+;137.0939:[C9H13O]+;147.1185:[C11H17-2H]+;161.0953:[C11H15O-2H]+;174.1391:[C13H20-2H]+;175.1121:[C12H17O-2H]+;175.1487:[C13H21-2H]+;177.1282:[C12H17O]+;193.1595:[C13H20O]+H+;200.1528:[C15H22-2H]+;201.1633:[C15H22-H]+;217.1594:[C15H22O-H]+ UHFFFAOYSA VBPAVCXYWPAVHG 237.476389703624 43.0179_37.3;95.0492_49.3;95.0865_86.6;97.1022_46.6;107.0859_233.1;111.0827_32.6;123.1178_86.6;125.0952_73.3;135.08_34.6;136.1213_32.0;137.0939_28.6;147.1185_44.0;161.0953_32.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;200.1528_32.0;201.1633_30.0;217.1594_50.0 21 63 722 722_CNP0314562 0.6660804551769625 0.3206917327324571 InChI=1S/C15H22O2/c1-11(2)12-5-6-13(3)10-17-14(4)7-8-16-15(13,14)9-12/h7-8,12H,1,5-6,9-10H2,2-4H3 708.0;1492.0;1244.0;796.0;1504.0;1404.0;796.0;696.0;1256.0;1504.0;1404.0;1628.0;1256.0;1528.0;1056.0;1656.0;708.0;1404.0;1640.0;1540.0;1492.0;820.0;1404.0;1392.0 2 43.0179:[C](=[C])[O];59.0481:[C]([C])O[C];79.055:[C][C][C]([C])[C]=[C];81.0702:C(=[C])([C])[C]([C])[C];93.0707:C(=[C])([C])[C]([C])[C][C];95.0492:[C]1=[C][C]([C])[C]([C])O1;95.0865:[C][C][C]([C])C(=[C])[C];97.1022:[C][C][C]([C])C(=[C])[C];107.0859:[C][C][C]([C][C])C(=[C])[C];111.0827:C(=[C])([C])[C]([C])[C][C][O];123.1178:[C]([C][C]([C])C(=[C])[C])[C][C];125.0952:C1([C])([C])[C]O[C]([C])[C]1[C];135.08:[C](=[C])O[C][C][C]([C])C(=[C])[C];136.1213:C(=[C])([C])[C]([C])[C][C][C]([C])[C];137.0939:[C](=[C])O[C][C][C]([C])C(=[C])[C];161.0953:[C]1[C][C][C]C2([C]1[C])[C]([C])[C]=[C]O2;174.1391:[C]1[C][C]([C][C](C1([C])[C])[C][C])C(=[C])[C];175.1121:[C]1[C][C]([C][C]2C1([C])[C]O[C]2[C])[C]=[C];175.1487:[C]1[C][C]([C][C](C1([C])[C])[C][C])C(=[C])[C];177.1282:[C]1[C][C]([C][C]2C1([C])[C]O[C]2[C])[C]=[C];193.1595:[C]1[C][C]([C][C]2C1([C])[C]O[C]2[C])C(=[C])[C];200.1528:[C]1[C][C]([C][C](C1([C])[C])[C]([C])[C]=[C])C(=[C])[C];201.1633:[C]1[C][C]([C][C](C1([C])[C])[C]([C])[C]=[C])C(=[C])[C];217.1594:[C]1[C][C]([C][C]2C1([C])[C]OC2([C])[C]=[C])C(=[C])[C] 234.161979944 CNP0311721 C15H22O2 43.0179:[C2H2O]+H+;59.0481:[C3H5O+H]+H+;79.055:[C6H9-2H]+;81.0702:[C6H10-H]+;93.0707:[C7H10-H]+;95.0492:[C6H7O]+;95.0865:[C7H12-H]+;97.1022:[C7H12]+H+;107.0859:[C8H12-H]+;111.0827:[C7H10O]+H+;123.1178:[C9H15]+;125.0952:[C8H12O]+H+;135.08:[C9H12O-H]+;136.1213:[C10H15]+H+;137.0939:[C9H12O]+H+;161.0953:[C11H15O-2H]+;174.1391:[C13H20-2H]+;175.1121:[C12H17O-2H]+;175.1487:[C13H20-H]+;177.1282:[C12H17O]+;193.1595:[C13H20O]+H+;200.1528:[C15H22-2H]+;201.1633:[C15H22-H]+;217.1594:[C15H22O-H]+ UHFFFAOYSA QZRSTGGOMXWMDX 235.08468117341295 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;107.0859_233.1;111.0827_32.6;123.1178_86.6;125.0952_73.3;135.08_34.6;136.1213_32.0;137.0939_28.6;161.0953_32.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;200.1528_32.0;201.1633_30.0;217.1594_50.0 24 63 722 722_CNP0311721 0.6658131925052749 0.3198569943704946 InChI=1S/C15H22O2/c1-10(2)11-6-7-15(3)13(8-11)12(9-16)4-5-14(15)17/h4,9-11,13H,5-8H2,1-3H3 696.0;1244.0;1244.0;1392.0;1044.0;796.0;1244.0;796.0;1144.0;1392.0;1639.0;1091.0;1244.0;1244.0;1044.0;1044.0;696.0;1144.0;1686.0;1586.0;1044.0;843.0;1044.0 2 43.0179:[C]([C])=O;81.0702:[C][C][C]([C])[C][C];93.0707:[C]1[C][C][C][C][C]1[C];95.0492:[C][C]=C([C]=O)[C][C];95.0865:[C]1[C][C][C][C][C]1[C];97.1022:[C][C][C]([C])[C]([C])[C];105.0445:[C]1[C]=[C][C][C]([C])C1=O;106.0406:[C]1[C]=[C][C][C]([C])C1=O;111.0827:[C]([C])C([C])([C][C])[C]=O;121.1013:[C]1[C][C]([C][C][C]1[C])[C][C];123.1178:[C]1[C][C]([C][C][C]1[C])[C][C];125.0952:[C]1[C][C][C][C]C1([C])[C]=O;135.08:[C]1[C]=[C][C]([C])C([C])([C])C1=O;137.0939:[C]([C])([C])[C][C][C]C(=[C])[C]=O;161.0953:[C]1[C]=[C][C]2[C][C][C][C]C2([C])C1=O;174.1391:[C]1[C][C]([C][C](C(=[C])[C])[C]1[C])[C]([C])[C];175.1121:[C]1[C]=C([C])[C]2[C][C][C][C]C2([C])C1=O;175.1487:[C][C]=[C][C]1[C][C]([C][C][C]1[C])[C]([C])[C];177.1282:[C]1[C][C]([C][C](C(=[C])[C]=O)[C]1[C])[C][C];193.1595:[C]1[C][C]([C][C](C(=[C])[C]=O)[C]1[C])[C]([C])[C];200.1528:[C]1[C]=C([C])[C]2[C][C]([C][C]C2([C])[C]1)[C]([C])[C];201.1633:[C]1[C]=C([C])[C]2[C][C]([C][C]C2([C])[C]1)[C]([C])[C];217.1594:[C]1[C]=C([C])[C]2[C][C]([C][C]C2([C])C1=O)[C]([C])[C] 234.161979944 CNP0177503 C15H22O2 43.0179:[C2H2O]+H+;81.0702:[C6H11-2H]+;93.0707:[C7H11-2H]+;95.0492:[C6H7O]+;95.0865:[C7H11]+;97.1022:[C7H14-H]+;105.0445:[C7H7O-2H]+;106.0406:[C7H7O-H]+;111.0827:[C7H10O]+H+;121.1013:[C9H15-2H]+;123.1178:[C9H15]+;125.0952:[C8H11O+H]+H+;135.08:[C9H11O]+;137.0939:[C9H13O]+;161.0953:[C11H14O-H]+;174.1391:[C13H20-2H]+;175.1121:[C12H15O]+;175.1487:[C13H21-2H]+;177.1282:[C12H17O]+;193.1595:[C13H20O]+H+;200.1528:[C15H22-2H]+;201.1633:[C15H22-H]+;217.1594:[C15H22O-H]+ UHFFFAOYSA OTCJRUMMBHXDRS 234.47277203558403 43.0179_37.3;81.0702_35.3;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0445_28.6;106.0406_27.3;111.0827_32.6;121.1013_46.0;123.1178_86.6;125.0952_73.3;135.08_34.6;137.0939_28.6;161.0953_32.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;200.1528_32.0;201.1633_30.0;217.1594_50.0 23 63 722 722_CNP0177503 0.6640649125037023 0.3170525934427526 InChI=1S/C15H22O2/c1-9-4-5-11-10(2)8-16-15(11)12(9)6-7-14(3)13(15)17-14/h9,11-13H,2,4-8H2,1,3H3 1144.0;1504.0;1404.0;1516.0;1392.0;1392.0;1392.0;1616.0;1244.0;1492.0;1492.0;1516.0;1492.0;796.0;1392.0;1392.0;1392.0;1640.0;1540.0;1516.0;1044.0;820.0;1392.0;1144.0 2 43.0179:[C]1[C]O1;59.0481:[C]([C])([C])[O];81.0702:[C]([C])[C]C(=[C])[C];95.0492:C1(=[C])[C]O[C][C]1[C];95.0865:[C]([C][C][C])[C][C]=[C];97.1022:[C]([C][C]([C])[C][C])[C];107.0859:[C]([C][C]([C])[C])[C][C]=[C];111.0827:[C]([C])[C]([C]=[C])[C]O[C];121.1013:[C]([C][C]([C])[C][C])[C][C]=[C];123.1178:[C]([C][C]([C])[C][C])[C][C]=[C];125.0952:[C]([C][C][C][C])C1([C])[C]O1;133.1007:[C]1[C][C]([C])[C][C][C]1C(=[C])[C];135.08:[C]1[C][C][C][C]2[C]1C(=[C])[C]O2;136.1213:[C]([C][C]([C])[C][C][C])[C][C]=[C];137.0939:[C]1[C][C][C][C]2[C]1C(=[C])[C]O2;147.1185:[C]1[C][C]([C])[C]([C])[C][C]1C(=[C])[C];160.1199:[C]1[C][C]([C])[C]([C][C])[C][C]1C(=[C])[C];161.0953:[C]1[C][C][C]([C][C])[C]2[C]1C(=[C])[C]O2;175.1121:[C]1[C][C][C]([C]([C])C(=[C])[C])[C]2C1([C])O2;177.1282:[C]1[C][C]([C])[C]([C][C])[C]2[C]1C(=[C])[C]O2;193.1595:[C]([C][C]([C])[C][C][C]C1([C])[C]O1)[C][C]=[C];200.1528:[C]1[C][C]([C])[C]2[C][C][C]([C])[C][C]2[C]1C(=[C])[C];201.1633:[C]1[C][C]([C])[C]2[C][C][C]([C])[C][C]2[C]1C(=[C])[C];217.1594:[C]1[C][C]([C])[C]2[C][C]C3([C])[C]([C]2[C]1C(=[C])[C])O3 234.161979944 CNP0129041 C15H22O2 43.0179:[C2HO+H]+H+;59.0481:[C3H5O+H]+H+;81.0702:[C6H9]+;95.0492:[C6H7O]+;95.0865:[C7H11]+;97.1022:[C7H12]+H+;107.0859:[C8H12-H]+;111.0827:[C7H9O+H]+H+;121.1013:[C9H14-H]+;123.1178:[C9H14]+H+;125.0952:[C8H13O]+;133.1007:[C10H14-H]+;135.08:[C9H11O]+;136.1213:[C10H16]+;137.0939:[C9H11O+H]+H+;147.1185:[C11H16-H]+;160.1199:[C12H18-2H]+;161.0953:[C11H15O-2H]+;175.1121:[C12H16O-H]+;177.1282:[C12H18O-H]+;193.1595:[C13H20O]+H+;200.1528:[C15H22-2H]+;201.1633:[C15H22-H]+;217.1594:[C15H22O-H]+ UHFFFAOYSA DMAQAYJMMDODRC 232.4169918869556 43.0179_37.3;59.0481_32.0;81.0702_35.3;95.0492_49.3;95.0865_86.6;97.1022_46.6;107.0859_233.1;111.0827_32.6;121.1013_46.0;123.1178_86.6;125.0952_73.3;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;147.1185_44.0;160.1199_159.8;161.0953_32.6;175.1121_36.0;177.1282_73.3;193.1595_27.3;200.1528_32.0;201.1633_30.0;217.1594_50.0 24 63 722 722_CNP0129041 0.6637448924127103 0.3120493384137808 InChI=1S/C15H22O2/c1-6-9(2)14(16)17-13-11-8-7-10(3)12(13)15(11,4)5/h6-7,11-13H,8H2,1-5H3 1256.0;1056.0;1256.0;1156.0;1056.0;1256.0;1056.0;1156.0;1244.0;1291.0;1044.0;1056.0;808.0;1539.0;708.0;696.0;1439.0;1555.0;1320.0;808.0;843.0;360.0;708.0 2 79.055:[C]1[C]C([C])([C])[C]1;81.0702:[C]1[C]C([C])([C])[C]1;91.0546:[C]1[C]=C([C])[C][C][C]1;92.0576:[C]1[C]=C([C])[C][C][C]1;93.0707:[C]1[C]=C([C])[C][C][C]1;95.0492:[C]1([C]C([C])([C])[C]1)[O];95.0865:[C]1([C])[C][C]C1([C])[C];97.1022:[C]1([C])[C][C]C1([C])[C];105.0697:[C]1[C]=[C][C]C([C])([C])[C]1;107.0859:[C]1[C]=[C][C]C([C])([C])[C]1;111.0827:[C]1([C])[C]([C]C1([C])[C])[O];119.0852:[C]1[C]=[C][C]2[C][C]1C2([C])[C];121.1013:[C]1[C]=[C][C]2[C][C]1C2([C])[C];123.1178:[C]1[C]=C([C])[C]C([C])([C])[C]1;125.0952:[C]([C])[C]1[C]([C]C1([C])[C])[O];135.08:[C]1[C]=[C][C]2[C]([C]1C2([C])[C])[O];136.1213:[C]1[C]=C([C])[C]2[C][C]1C2([C])[C];137.0939:[C]1[C]=[C][C]2[C]([C]1C2([C])[C])[O];161.0953:[C]1[C]=C([C])[C]2[C]([C]1C2([C])[C])O[C];175.1121:[C]([C])=C([C])[C]O[C]1[C][C][C]=C([C])[C]1;177.1282:[C]([C])=C([C])[C]O[C]1[C][C][C]=C([C])[C]1;193.1595:[C]1[C]=C([C])[C]2[C]([C]1C2([C])[C])O[C][C][C];217.1594:[C]([C])=C([C])[C]O[C]1[C]2[C][C]=C([C])[C]1C2([C])[C] 234.161979944 CNP0394193 C15H22O2 79.055:[C6H9-2H]+;81.0702:[C6H9]+;91.0546:[C7H9-2H]+;92.0576:[C7H9-H]+;93.0707:[C7H9]+;95.0492:[C6H9O-2H]+;95.0865:[C7H11]+;97.1022:[C7H11+H]+H+;105.0697:[C8H11-2H]+;107.0859:[C8H11]+;111.0827:[C7H11O]+;119.0852:[C9H12-H]+;121.1013:[C9H12]+H+;123.1178:[C9H14]+H+;125.0952:[C8H12O]+H+;135.08:[C9H12O-H]+;136.1213:[C10H15]+H+;137.0939:[C9H12O]+H+;161.0953:[C11H15O-2H]+;175.1121:[C12H16O-H]+;177.1282:[C12H16O]+H+;193.1595:[C13H18O+2H]+H+;217.1594:[C15H22O-H]+ UHFFFAOYSA XBIYGXBPWHLVBE 228.7493307243388 79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0697_93.2;107.0859_233.1;111.0827_32.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;125.0952_73.3;135.08_34.6;136.1213_32.0;137.0939_28.6;161.0953_32.6;175.1121_36.0;177.1282_73.3;193.1595_27.3;217.1594_50.0 23 63 722 722_CNP0394193 0.6607955469361243 0.3096887098031056 InChI=1S/C15H22O2/c1-9-7-12-15(4)10(2)11(5-6-16)8-13(17-12)14(9,15)3/h5-6,9-10,12-13H,7-8H2,1-4H3 612.0;1539.0;1439.0;796.0;1492.0;1392.0;1244.0;1392.0;1532.0;1160.0;1432.0;1516.0;960.0;1416.0;612.0;1144.0;1663.0;1563.0;1244.0;820.0;1416.0;796.0 2 43.0179:[C]([C])=O;79.055:[C][C]=C([C])[C][C];81.0702:[C][C]=C([C])[C][C];95.0492:[C]([C]=C([C])[C][C])=O;95.0865:[C]([C])([C])[C]([C])[C][C];97.1022:[C]([C])([C])[C]([C])[C][C];111.0827:[C]([C])[C]([C])[C]O[C][C];121.1013:[C]1([C])[C][C][C]([C])C1([C])[C];123.1178:[C]1([C])[C][C][C]([C])C1([C])[C];125.0952:[C]1[C][C]2[C]([C])C1([C])[C]O2;135.08:[C]1[C][C]2[C]([C])C1([C])[C]([C])O2;136.1213:[C]1([C])[C][C][C]([C])C1([C])[C][C];137.0939:[C]1([C])[C][C]2[C]([C])C1([C])[C]O2;161.0953:[C]1([C])C(=[C])[C][C]2[C]([C])C1([C])[C]O2;174.1391:[C]1([C])[C][C]C2([C])[C]([C])[C][C][C]C12[C];175.1121:[C]1[C][C]2C3([C])[C]([C])[C][C][C](C13[C])O2;175.1487:[C]1([C])[C][C]C2([C])[C]([C])[C][C][C]C12[C];177.1282:[C]1[C][C]2C3([C])[C]([C])[C][C][C](C13[C])O2;193.1595:[C]1([C])[C][C]2C3([C])[C]([C])[C][C][C](C13[C])O2;200.1528:[C][C]=C1[C][C]C2([C])[C]([C])[C][C]C2([C])[C]1[C];201.1633:[C][C]=C1[C][C]C2([C])[C]([C])[C][C]C2([C])[C]1[C];217.1594:[C]([C]=C1[C][C]C2([C])[C]([C])[C][C]C2([C])[C]1[C])=O 234.161979944 CNP0195655 C15H22O2 43.0179:[C2H2O]+H+;79.055:[C6H8-H]+;81.0702:[C6H8]+H+;95.0492:[C6H8O-H]+;95.0865:[C7H12-H]+;97.1022:[C7H12]+H+;111.0827:[C7H11O]+;121.1013:[C9H14-H]+;123.1178:[C9H14]+H+;125.0952:[C8H11O+H]+H+;135.08:[C9H13O-2H]+;136.1213:[C10H16]+;137.0939:[C9H14O-H]+;161.0953:[C11H15O-2H]+;174.1391:[C13H20-2H]+;175.1121:[C12H17O-2H]+;175.1487:[C13H20-H]+;177.1282:[C12H17O]+;193.1595:[C13H20O]+H+;200.1528:[C15H22-2H]+;201.1633:[C15H22-H]+;217.1594:[C15H22O-H]+ UHFFFAOYSA YPYVNCRVCYQBRN 227.01886009579783 43.0179_37.3;79.055_58.6;81.0702_35.3;95.0492_49.3;95.0865_86.6;97.1022_46.6;111.0827_32.6;121.1013_46.0;123.1178_86.6;125.0952_73.3;135.08_34.6;136.1213_32.0;137.0939_28.6;161.0953_32.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;200.1528_32.0;201.1633_30.0;217.1594_50.0 22 63 722 722_CNP0195655 0.6606728546443705 0.2997057411719326 InChI=1S/C15H22O2/c1-9(2)11-5-6-15(4)10(3)12(7-16)14(11)13(15)8-17/h7-9,11,13-14H,5-6H2,1-4H3 696.0;1408.0;1044.0;1856.0;1656.0;796.0;1392.0;896.0;1091.0;796.0;1044.0;696.0;1044.0;1686.0;1586.0;1044.0;843.0;1144.0;1144.0 2 43.0179:[C][C]=O;81.0702:[C]([C])[C]([C])[C][C];95.0492:C([C])(=[C][C]=O)[C][C];95.0865:[C][C][C]([C]([C])[C])[C];97.1022:[C][C][C]([C]([C])[C])[C];111.0827:[C]([C])([C])[C][C][C][C]=O;125.0952:[C]([C])([C])[C]([C])[C][C][C]=O;135.08:C1([C])=[C][C][C]([C]=O)C1([C])[C];136.1213:[C]1[C][C]([C]([C])[C])[C][C][C]1[C];137.0939:C1([C])=[C][C][C]([C]=O)C1([C])[C];161.0953:[C]1[C][C][C]2[C]=C([C])C1([C])[C]2[C]=O;174.1391:[C]1[C][C]([C]([C])[C])[C]2[C]=C([C])C1([C])[C]2;175.1121:[C]1[C][C][C]2C([C])=C([C])C1([C])[C]2[C]=O;175.1487:[C]1[C][C]([C]([C])[C])[C]2[C]=C([C])C1([C])[C]2;177.1282:[C]1[C][C]([C][C])[C]C([C]=O)=C([C])[C]1[C];193.1595:[C]1[C][C]([C]([C])[C])[C]C([C]=O)=C([C])[C]1[C];200.1528:[C]1[C][C]([C]([C])[C])[C]2C([C])=C([C])C1([C])[C]2[C];201.1633:[C]1[C][C]([C]([C])[C])[C]2C([C])=C([C])C1([C])[C]2[C];217.1594:[C]1[C][C]([C]([C])[C])[C]2C([C])=C([C])C1([C])[C]2[C]=O 234.161979944 CNP0338292 C15H22O2 43.0179:[C2H2O]+H+;81.0702:[C6H10-H]+;95.0492:[C6H7O]+;95.0865:[C7H13-2H]+;97.1022:[C7H13]+;111.0827:[C7H11O]+;125.0952:[C8H13O]+;135.08:[C9H11O]+;136.1213:[C10H17-H]+;137.0939:[C9H11O+H]+H+;161.0953:[C11H14O-H]+;174.1391:[C13H20-2H]+;175.1121:[C12H15O]+;175.1487:[C13H20-H]+;177.1282:[C12H17O]+;193.1595:[C13H20O]+H+;200.1528:[C15H22-2H]+;201.1633:[C15H22-H]+;217.1594:[C15H22O-H]+ UHFFFAOYSA VQXZGZPEZBQXFZ 219.7007949313885 43.0179_37.3;81.0702_35.3;95.0492_49.3;95.0865_86.6;97.1022_46.6;111.0827_32.6;125.0952_73.3;135.08_34.6;136.1213_32.0;137.0939_28.6;161.0953_32.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;200.1528_32.0;201.1633_30.0;217.1594_50.0 19 63 722 722_CNP0338292 0.6548920354281522 0.2942030674254145 InChI=1S/C15H22O2/c1-14(2)6-4-7-15(3)13(14)9-12(17-15)11-5-8-16-10-11/h5,8,10,12-13H,4,6-7,9H2,1-3H3 1056.0;1504.0;1592.0;708.0;1656.0;1604.0;1516.0;1504.0;1256.0;1044.0;2144.0;1516.0;2044.0;1256.0;808.0;1416.0;1224.0;1044.0;2406.0;2306.0;1416.0;820.0;1244.0 2 43.0179:[C]([C])[O];59.0481:[C]([C])([C])[O];81.0702:[C]([C])C([C])([C])[C];95.0492:[c]1[c]c([c]o1)[C][C];97.1022:[C]([C])C([C])([C])[C][C];105.0445:[c]1[c]c([c]o1)[C][C][C];106.0406:[c]1[c]c([c]o1)[C][C][C];107.0859:[C]1[C][C][C]([C])[C][C]1[C];111.0827:[C]([C])C1([C])[C][C][C]O1;121.1013:[C]1[C][C][C]([C])[C]([C])[C]1[C];123.1178:[C]1[C][C][C]([C])[C]C1([C])[C];125.0952:[C][C][C]C1([C])[C][C][C]O1;135.08:[c]1[c]c([c]o1)[C][C][C][C][C];137.0939:[C]1[C][C](C([C])([C])[C])[C]([C])O1;161.0953:[C]([C])[C]([C])[C][C][C]c1[c][c]o[c]1;174.1391:[C]1[C][C][C]([C])[C]([C][C][c][c])C1([C])[C];175.1121:[C][C][C][C]([C])[C][C][C]c1[c][c]o[c]1;175.1487:[C]1[C][C][C]([C])[C]([C][C][c][c])C1([C])[C];177.1282:[C][C][C][C]([C])[C][C][C]c1[c][c]o[c]1;193.1595:[C]1[C][C]C2([C])[C]([C][C]([c][c])O2)C1([C])[C];200.1528:[C]1[C][C][C]([C])[C]([C][C]c([c][c])[c])C1([C])[C];201.1633:[C]1[C][C][C]([C])[C]([C][C]c([c][c])[c])C1([C])[C];217.1594:[C]1[C][C][C]([C])[C]([C][C]c2[c][c]o[c]2)C1([C])[C] 234.161979944 CNP0170410 C15H22O2 43.0179:[C2H3O]+;59.0481:[C3H5O+H]+H+;81.0702:[C6H11-2H]+;95.0492:[C6H6O]+H+;97.1022:[C7H13]+;105.0445:[C7H7O-2H]+;106.0406:[C7H7O-H]+;107.0859:[C8H13-2H]+;111.0827:[C7H11O]+;121.1013:[C9H15-2H]+;123.1178:[C9H16-H]+;125.0952:[C8H13O]+;135.08:[C9H10O]+H+;137.0939:[C9H15O-2H]+;161.0953:[C11H14O-H]+;174.1391:[C13H20-2H]+;175.1121:[C12H16O-H]+;175.1487:[C13H20-H]+;177.1282:[C12H16O]+H+;193.1595:[C13H20O]+H+;200.1528:[C15H22-2H]+;201.1633:[C15H22-H]+;217.1594:[C15H22O-H]+ UHFFFAOYSA STADREBSZNDZTL 215.667032376054 43.0179_37.3;59.0481_32.0;81.0702_35.3;95.0492_49.3;97.1022_46.6;105.0445_28.6;106.0406_27.3;107.0859_233.1;111.0827_32.6;121.1013_46.0;123.1178_86.6;125.0952_73.3;135.08_34.6;137.0939_28.6;161.0953_32.6;174.1391_57.9;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;200.1528_32.0;201.1633_30.0;217.1594_50.0 23 63 722 722_CNP0170410 0.6621882743283435 0.2919402818347583 InChI=1S/C15H22O2/c1-10(2)12-5-6-14(3)15(17-14)7-4-11(9-16)8-13(12)15/h8-10,12-13H,4-7H2,1-3H3 1060.0;1504.0;1756.0;1880.0;1392.0;1408.0;1308.0;1604.0;796.0;1504.0;1144.0;1068.0;1880.0;1044.0;1504.0;896.0;1144.0;1663.0;1563.0;1044.0;820.0;1416.0;1044.0 2 43.0179:[C][C]=O;59.0481:[C]([C])([C])[O];81.0702:[C]([C])([C])[C][C][C];95.0492:[C][C]C(=[C][C])[C]=O;95.0865:[C]([C])([C])[C]([C])[C][C];97.1022:[C]([C])([C])[C]([C])[C][C];105.0445:[C]1[C]C(=[C][C][C]1)[C]=O;106.0406:[C]1[C]C(=[C][C][C]1)[C]=O;111.0827:[C]1[C][C][C][C]2C1([C])O2;123.1178:[C]([C][C]([C]([C])[C])[C])[C][C];125.0952:[C]1[C][C][C]C2([C])C1([C])O2;135.08:[C]1[C][C]=[C][C]C12C([C])([C])O2;136.1213:[C]1[C][C]([C]([C])[C])[C][C][C]1[C];137.0939:[C]1[C][C]([C][C])[C][C]2C1([C])O2;147.1185:[C]1[C][C]([C]([C])[C])[C]([C])[C][C]1[C];161.0953:[C]1[C][C][C]2[C]=[C][C][C]C23C1([C])O3;175.1121:[C]1[C][C][C]2[C]=C([C][C][C]2[C]1[C])[C]=O;175.1487:[C]1[C][C]([C]([C])[C])[C]([C])[C]([C][C])[C]1[C];177.1282:[C]1[C][C]=[C][C]([C][C]([C])[C])C12[C]([C])O2;193.1595:[C]1[C][C]([C][C])[C]2[C]=[C][C][C]C23C1([C])O3;200.1528:[C]1[C][C]([C]([C])[C])[C]2[C]=C([C][C][C]2[C]1[C])[C];201.1633:[C]1[C][C]([C]([C])[C])[C]2[C]=C([C][C][C]2[C]1[C])[C];217.1594:[C]1[C][C]([C]([C])[C])[C]2[C]=C([C][C][C]2[C]1[C])[C]=O 234.161979944 CNP0323748 C15H22O2 43.0179:[C2HO+H]+H+;59.0481:[C3H5O+H]+H+;81.0702:[C6H10-H]+;95.0492:[C6H7O]+;95.0865:[C7H12-H]+;97.1022:[C7H12]+H+;105.0445:[C7H7O-2H]+;106.0406:[C7H7O-H]+;111.0827:[C7H9O+H]+H+;123.1178:[C9H16-H]+;125.0952:[C8H11O+H]+H+;135.08:[C9H11O]+;136.1213:[C10H16]+;137.0939:[C9H13O]+;147.1185:[C11H17-2H]+;161.0953:[C11H14O-H]+;175.1121:[C12H15O]+;175.1487:[C13H21-2H]+;177.1282:[C12H17O]+;193.1595:[C13H18O+2H]+H+;200.1528:[C15H22-2H]+;201.1633:[C15H22-H]+;217.1594:[C15H22O-H]+ UHFFFAOYSA VSGKEFOPDWWPKC 214.00828606347915 43.0179_37.3;59.0481_32.0;81.0702_35.3;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0445_28.6;106.0406_27.3;111.0827_32.6;123.1178_86.6;125.0952_73.3;135.08_34.6;136.1213_32.0;137.0939_28.6;147.1185_44.0;161.0953_32.6;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;200.1528_32.0;201.1633_30.0;217.1594_50.0 23 63 722 722_CNP0323748 0.6514621664681387 0.2827467155523903 InChI=1S/C15H22O2/c1-11(2)14-9-8-13(3)6-4-12(10-16)5-7-15(13,14)17-14/h4,10-11H,5-9H2,1-3H3 1060.0;1539.0;1439.0;1880.0;796.0;796.0;1044.0;1068.0;1880.0;1516.0;1044.0;1416.0;896.0;1044.0;1663.0;1563.0;1244.0;820.0;1416.0;796.0 2 43.0179:[C][C]=O;79.055:[C][C]=C([C][C])[C];81.0702:[C][C]=C([C][C])[C];95.0492:[C][C]=C([C][C])[C]=O;111.0827:[C]([C])C1([C]([C])[C])[C]O1;121.1013:[C]1[C][C]([C])[C][C]1[C]([C])[C];123.1178:[C]1[C][C]([C])[C][C]1[C]([C])[C];125.0952:[C]([C])[C]1C([C])([C]([C])[C])O1;135.08:[C]([C])C12C([C])([C])[C][C][C]1O2;136.1213:[C]1[C]C([C])([C])[C][C]1[C]([C])[C];137.0939:[C]1[C][C]([C])[C]2C1([C]([C])[C])O2;147.1185:[C]([C])C1([C])[C][C][C]([C]([C])[C])[C]1;161.0953:[C]1[C]=[C][C][C]C23C1([C])[C][C][C]2O3;175.1121:[C]1[C]=C([C][C][C]2C1([C])[C][C][C]2)[C]=O;175.1487:[C]([C])C1([C])[C][C][C]([C]([C])[C])[C]1[C][C];177.1282:[C]1[C]=[C][C][C]C2([C]1[C])[C]([C]([C])[C])O2;193.1595:[C]1[C]=[C][C][C]C23C1([C])[C][C]C2([C][C])O3;200.1528:[C]1[C]=C([C][C][C]2C1([C])[C][C][C]2[C]([C])[C])[C];201.1633:[C]1[C]=C([C][C][C]2C1([C])[C][C][C]2[C]([C])[C])[C];217.1594:[C]1[C]=C([C][C][C]2C1([C])[C][C][C]2[C]([C])[C])[C]=O 234.161979944 CNP0116838 C15H22O2 43.0179:[C2HO+H]+H+;79.055:[C6H8-H]+;81.0702:[C6H8]+H+;95.0492:[C6H8O-H]+;111.0827:[C7H11O]+;121.1013:[C9H14-H]+;123.1178:[C9H14]+H+;125.0952:[C8H13O]+;135.08:[C9H13O-2H]+;136.1213:[C10H16]+;137.0939:[C9H14O-H]+;147.1185:[C11H17-2H]+;161.0953:[C11H14O-H]+;175.1121:[C12H15O]+;175.1487:[C13H21-2H]+;177.1282:[C12H17O]+;193.1595:[C13H18O+2H]+H+;200.1528:[C15H22-2H]+;201.1633:[C15H22-H]+;217.1594:[C15H22O-H]+ UHFFFAOYSA ADQAOLOAIMXAQN 207.26889624534437 43.0179_37.3;79.055_58.6;81.0702_35.3;95.0492_49.3;111.0827_32.6;121.1013_46.0;123.1178_86.6;125.0952_73.3;135.08_34.6;136.1213_32.0;137.0939_28.6;147.1185_44.0;161.0953_32.6;175.1121_36.0;175.1487_173.2;177.1282_73.3;193.1595_27.3;200.1528_32.0;201.1633_30.0;217.1594_50.0 20 63 722 722_CNP0116838 0.6474807163687972 0.2821959280745743 InChI=1S/C15H22O2/c1-6-15(5)7-11-12(10(4)8-17-11)14(16)13(15)9(2)3/h8-9,13H,6-7H2,1-5H3 1144.0;2182.0;1244.0;696.0;1244.0;1044.0;1539.0;2298.0;1244.0;1439.0;1044.0;1091.0;1044.0;1539.0;1144.0;1044.0;2429.0;2329.0;2282.0;1044.0;843.0;1639.0;1144.0 2 43.0179:[C]([C])=O;79.055:c([C])([c])[c][c][C];81.0702:[C]([C])C([C])([C])[C];95.0492:c1([C])[c]oc([C])[c]1;95.0865:[C]([C])([C])[C][C]([C])[C];97.1022:[C]([C])([C])[C][C]([C])[C];105.0445:c1([C])[c]oc([C])c1[C];106.0406:c1([C])[c]oc([C])c1[C];111.0827:[C]([C])C([C])([C])[C][C]=O;123.1178:[C]([C])[C]([C])[C]([C]([C])[C])[C];125.0952:[C]([C])([C])[C]([C]=O)[C]([C])[C];133.1007:[C]([C])[C]([C])[C][c][c]c([C])[c];135.08:c1([C])[c]oc([C][C]([C])[C])[c]1;136.1213:[C]([C])C([C])([C])[C]([C]([C])[C])[C];137.0939:c1([C])[c]oc([C][C]([C])[C])[c]1;160.1199:[C]([C])C1([C])[C][c][c][C][C]1[C]([C])[C];161.0953:[C]([C])C([C])([C]c1[c]c([C])[c]o1)[C];175.1121:[C]([C])C1([C])[C]c2c(c([C])[c]o2)[C][C]1;177.1282:[C]([C])([C])[C][C]([C])[C]c1[c]c([C])[c]o1;193.1595:[C]([C])([C])[C]C([C])([C])[C]c1[c]c([C])[c]o1;200.1528:[C]([C])C1([C])[C][c]c(c([C])[c])[C][C]1[C]([C])[C];201.1633:[C]([C])C1([C])[C][c]c(c([C])[c])[C][C]1[C]([C])[C];217.1594:[C]([C])C1([C])[C]c2c(c([C])[c]o2)[C][C]1[C]([C])[C] 234.161979944 CNP0307842 C15H22O2 43.0179:[C2HO+H]+H+;79.055:[C6H6]+H+;81.0702:[C6H11-2H]+;95.0492:[C6H6O]+H+;95.0865:[C7H13-2H]+;97.1022:[C7H13]+;105.0445:[C7H6O-H]+;106.0406:[C7H6O]+;111.0827:[C7H11O]+;123.1178:[C9H16-H]+;125.0952:[C8H13O]+;133.1007:[C10H14-H]+;135.08:[C9H11O]+;136.1213:[C10H18-2H]+;137.0939:[C9H11O+H]+H+;160.1199:[C12H18-2H]+;161.0953:[C11H15O-2H]+;175.1121:[C12H15O]+;177.1282:[C12H17O]+;193.1595:[C13H19O+H]+H+;200.1528:[C15H22-2H]+;201.1633:[C15H22-H]+;217.1594:[C15H22O-H]+ UHFFFAOYSA QUQIBYMETMROHZ 206.86513872558092 43.0179_37.3;79.055_58.6;81.0702_35.3;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0445_28.6;106.0406_27.3;111.0827_32.6;123.1178_86.6;125.0952_73.3;133.1007_126.5;135.08_34.6;136.1213_32.0;137.0939_28.6;160.1199_159.8;161.0953_32.6;175.1121_36.0;177.1282_73.3;193.1595_27.3;200.1528_32.0;201.1633_30.0;217.1594_50.0 23 63 722 722_CNP0307842 0.6541761444082687 0.2795950461384849 InChI=1S/C15H22O2/c1-11(2)7-8-14(9-12(3)4)17-15(16)10-13(5)6/h10,12,14H,1,9H2,2-6H3 1072.0;708.0;908.0;808.0;708.0;708.0;708.0;708.0;908.0;908.0;1091.0;708.0;808.0;1091.0;708.0;908.0;1091.0;808.0;843.0;360.0;708.0 2 43.0179:[C]([C])=O;79.055:C(#CC(=[C])[C])[C];81.0702:C(#CC(=[C])[C])[C];91.0546:C(#CC(=[C])[C])[C][C];92.0576:C(#CC(=[C])[C])[C][C];93.0707:C(#CC(=[C])[C])[C][C];95.0492:C(#CC(=[C])[C])[C][O];95.0865:C(#[C])[C][C][C]([C])[C];97.1022:C(#[C])[C][C][C]([C])[C];106.0406:C(#CC(=[C])[C])[C]([C])[O];111.0827:C(#[C])[C]([C][C]([C])[C])[O];119.0852:C(#C[C]=[C])[C][C][C]([C])[C];121.1013:C(#C[C]=[C])[C][C][C]([C])[C];123.1178:C(#C[C]=[C])[C][C][C]([C])[C];135.08:C(#C[C]=[C])[C]([C][C]([C])[C])[O];136.1213:C(#CC(=[C])[C])[C][C][C]([C])[C];137.0939:C(#C[C]=[C])[C]([C][C]([C])[C])[O];161.0953:C(#CC(=[C])[C])[C]O[C][C]=C([C])[C];175.1121:C(#CC(=[C])[C])[C]([C])O[C][C]=C([C])[C];177.1282:C(#[C])[C]([C][C]([C])[C])O[C][C]=C([C])[C];217.1594:C(#CC(=[C])[C])[C]([C][C]([C])[C])O[C][C]=C([C])[C] 234.161979944 CNP0234778 C15H22O2 43.0179:[C2HO+H]+H+;79.055:[C6H6]+H+;81.0702:[C6H6+2H]+H+;91.0546:[C7H8-H]+;92.0576:[C7H8]+;93.0707:[C7H8]+H+;95.0492:[C6H6O]+H+;95.0865:[C7H10]+H+;97.1022:[C7H10+2H]+H+;106.0406:[C7H8O-2H]+;111.0827:[C7H10O]+H+;119.0852:[C9H12-H]+;121.1013:[C9H12]+H+;123.1178:[C9H12+2H]+H+;135.08:[C9H12O-H]+;136.1213:[C10H15]+H+;137.0939:[C9H12O]+H+;161.0953:[C11H13O]+;175.1121:[C12H15O]+;177.1282:[C12H17O]+;217.1594:[C15H22O-H]+ UHFFFAOYSA YIGBVEXDZVDCJX 204.95854919330463 43.0179_37.3;79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;106.0406_27.3;111.0827_32.6;119.0852_193.1;121.1013_46.0;123.1178_86.6;135.08_34.6;136.1213_32.0;137.0939_28.6;161.0953_32.6;175.1121_36.0;177.1282_73.3;217.1594_50.0 21 63 722 722_CNP0234778 0.6462258370004789 0.2794165131707072 InChI=1S/C15H22O2/c1-2-3-4-8-11-15(16)17-13-12-14-9-6-5-7-10-14/h5-7,9-10H,2-4,8,11-13H2,1H3 708.0;908.0;448.0;1684.0;348.0;348.0;448.0;1584.0;1303.0;1103.0;360.0;1091.0;1784.0;460.0;1303.0;1091.0;1191.0;1291.0;1967.0;1191.0;843.0 2 43.0179:[C]([C])=O;59.0481:[C]([C])[C]=O;79.055:[c]1[c][c][c][c][c]1;81.0702:[c]([c])c([c])[C][C];91.0546:[c]1[c][c][c]c([c]1)[C];92.0576:[c]1[c][c][c]c([c]1)[C];93.0707:[c]1[c][c][c]c([c]1)[C];95.0492:[c]([c])c([c])[C][C][O];95.0865:[C]([C])[C][C][C][C][C];97.1022:[C]([C])[C][C][C][C][C];105.0697:[c]1[c][c][c]c([c]1)[C][C];106.0406:[c]([c])c([c][c])[C][C][O];107.0859:[c]1[c][c][c]c([c]1)[C][C];111.0827:[C]([C])[C][C][C][C][C][O];125.0952:[C]([C])[C][C][C][C][C]O[C];135.08:[c]1[c][c][c]c([c]1)[C][C]O[C];161.0953:[c]1[c][c][c]c([c]1)[C][C]O[C][C][C];175.1121:[c]1[c][c][c]c([c]1)[C][C]O[C][C][C][C];177.1282:[c]1[c][c][c]c([c]1)[C][C]O[C][C][C][C];193.1595:[C]([C])[C][C][C][C][C]O[C][C]c([c][c])[c];217.1594:[C]([C])[C][C][C][C][C]O[C][C]c1[c][c][c][c][c]1 234.161979944 CNP0176650 C15H22O2 43.0179:[C2H2O]+H+;59.0481:[C3H4O+2H]+H+;79.055:[C6H5+H]+H+;81.0702:[C6H7+H]+H+;91.0546:[C7H7]+;92.0576:[C7H7]+H+;93.0707:[C7H7+H]+H+;95.0492:[C6H7O]+;95.0865:[C7H13-2H]+;97.1022:[C7H13]+;105.0697:[C8H9]+;106.0406:[C7H8O-2H]+;107.0859:[C8H9+H]+H+;111.0827:[C7H13O-2H]+;125.0952:[C8H15O-2H]+;135.08:[C9H9O+H]+H+;161.0953:[C11H13O]+;175.1121:[C12H15O]+;177.1282:[C12H15O+H]+H+;193.1595:[C13H20O]+H+;217.1594:[C15H22O-H]+ UHFFFAOYSA YMPDQHXHLKFWNN 204.82767470692065 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;105.0697_93.2;106.0406_27.3;107.0859_233.1;111.0827_32.6;125.0952_73.3;135.08_34.6;161.0953_32.6;175.1121_36.0;177.1282_73.3;193.1595_27.3;217.1594_50.0 21 63 722 722_CNP0176650 0.6489918611409049 0.2761228774857302 InChI=1S/C15H22O2/c1-9(2)11-8-15(4)10(3)6-5-7-12(15)14(17)13(11)16/h10,12H,5-8H2,1-4H3 1492.0;1539.0;1439.0;1244.0;796.0;1044.0;1044.0;1539.0;1639.0;1244.0;1392.0;1455.0;1539.0;796.0;1355.0;1044.0;1144.0;1686.0;1586.0;1244.0;843.0;1308.0;796.0 2 43.0179:[C]([C])=O;79.055:C([C])([C])=C([C])[C];81.0702:C([C])([C])=C([C])[C];93.0707:[C]1[C][C][C][C]([C])[C]1;95.0492:C([C])([C])=C([C])[C]=O;95.0865:[C]1[C][C][C][C]([C])[C]1;97.1022:[C]([C])[C]([C])[C]([C])[C];106.0406:C([C])([C])=C([C])[C][C]=O;107.0859:[C]1[C][C][C]C([C])([C])[C]1;111.0827:[C]([C])([C])[C]([C])[C][C]=O;121.1013:[C]1[C][C][C]([C])[C]([C])[C]1[C];123.1178:[C]1[C][C][C]C([C])([C])[C]1[C];125.0952:[C]1[C][C][C]([C]=O)[C]([C])[C]1;135.08:[C]1[C][C][C]([C]=O)C([C])([C])[C]1;136.1213:[C]1[C][C][C]C([C])([C][C])[C]1[C];137.0939:[C]1[C][C][C]([C]=O)[C]([C])[C]1[C];161.0953:C([C])([C])=C1[C][C]([C])[C]([C])C([C]1)=O;175.1121:[C]1[C][C][C]2C([C][C][C]C2([C])[C]1[C])=O;177.1282:[C]1[C][C][C]2C([C][C][C]C2([C])[C]1[C])=O;193.1595:[C]([C][C])[C]([C])[C]([C])[C]C(=C([C])[C])[C]=O;200.1528:[C]1[C][C][C]2[C][C]C([C]C2([C])[C]1[C])=C([C])[C];201.1633:[C]1[C][C][C]2[C][C]C([C]C2([C])[C]1[C])=C([C])[C];217.1594:[C]1[C][C][C]2C([C]C([C]C2([C])[C]1[C])=C([C])[C])=O 234.161979944 CNP0221735 C15H22O2 43.0179:[C2HO+H]+H+;79.055:[C6H8-H]+;81.0702:[C6H8]+H+;93.0707:[C7H11-2H]+;95.0492:[C6H8O-H]+;95.0865:[C7H11]+;97.1022:[C7H13]+;106.0406:[C7H8O-2H]+;107.0859:[C8H13-2H]+;111.0827:[C7H10O]+H+;121.1013:[C9H14-H]+;123.1178:[C9H16-H]+;125.0952:[C8H11O+H]+H+;135.08:[C9H13O-2H]+;136.1213:[C10H16]+;137.0939:[C9H14O-H]+;161.0953:[C11H14O-H]+;175.1121:[C12H16O-H]+;177.1282:[C12H16O]+H+;193.1595:[C13H21O]+;200.1528:[C15H22-2H]+;201.1633:[C15H22-H]+;217.1594:[C15H22O-H]+ UHFFFAOYSA FDSKVKWNOUGNEF 202.4132585686968 43.0179_37.3;79.055_58.6;81.0702_35.3;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;106.0406_27.3;107.0859_233.1;111.0827_32.6;121.1013_46.0;123.1178_86.6;125.0952_73.3;135.08_34.6;136.1213_32.0;137.0939_28.6;161.0953_32.6;175.1121_36.0;177.1282_73.3;193.1595_27.3;200.1528_32.0;201.1633_30.0;217.1594_50.0 23 63 722 722_CNP0221735 0.6420722911014051 0.2734499336783785 InChI=1S/C15H22O2/c1-10(2)15-8-7-14(4,17-15)12-6-5-11(3)9-13(12)16-15/h9,12-13H,1,5-8H2,2-4H3 1404.0;1504.0;1056.0;1156.0;808.0;1056.0;708.0;1404.0;1880.0;1504.0;708.0;1268.0;1416.0;1068.0;1404.0;708.0;1504.0;1640.0;1540.0;1504.0;820.0;1404.0;1404.0 2 43.0179:[C]([C])[O];59.0481:[C]([C])([C])[O];79.055:[C]1[C][C]=[C][C][C]1;81.0702:[C]1[C][C]=[C][C][C]1;93.0707:[C]1[C]C([C])=[C][C][C]1;95.0492:[C]1[C][C]=[C][C]([C]1)[O];95.0865:[C]1[C]C([C])=[C][C][C]1;97.1022:[C]([C])[C][C]([C])[C][C];107.0859:[C]([C]C([C])=[C])[C][C][C];111.0827:[C]1[C]C([C])=[C][C]([C]1)[O];121.1013:C([C])([C])=[C][C][C]([C])[C][C];123.1178:[C]([C]C([C])=[C])[C][C]([C])[C];125.0952:[C]1[C][C]([C])O[C]1C(=[C])[C];135.08:C(=[C])([C])[C]O[C][C]=C([C])[C];136.1213:[C]([C]C([C])=[C])[C][C]([C])[C][C];137.0939:[C]1[C]C([C])([C])O[C]1C(=[C])[C];161.0953:[C]1[C]C([C])([C][C][C])O[C]1C(=[C])[C];175.1121:[C]1[C]C([C])=[C][C][C]1C2([C])[C][C][C]O2;177.1282:[C]1[C]C([C])=[C][C][C]1C2([C])[C][C][C]O2;193.1595:[C]([C])[C](C(=[C])[C])O[C]([C]=C([C])[C])[C][C];200.1528:[C]1[C]C([C])=[C][C][C]1[C]([C])[C][C][C]C(=[C])[C];201.1633:[C]1[C]C([C])=[C][C][C]1[C]([C])[C][C][C]C(=[C])[C];217.1594:[C]1[C]C([C])=[C][C][C]1C2([C])[C][C][C](C(=[C])[C])O2 234.161979944 CNP0270107 C15H22O2 43.0179:[C2H3O]+;59.0481:[C3H5O+H]+H+;79.055:[C6H7]+;81.0702:[C6H7+H]+H+;93.0707:[C7H10-H]+;95.0492:[C6H7O]+;95.0865:[C7H10]+H+;97.1022:[C7H12]+H+;107.0859:[C8H12-H]+;111.0827:[C7H10O]+H+;121.1013:[C9H13]+;123.1178:[C9H14]+H+;125.0952:[C8H12O]+H+;135.08:[C9H12O-H]+;136.1213:[C10H16]+;137.0939:[C9H13O]+;161.0953:[C11H15O-2H]+;175.1121:[C12H17O-2H]+;177.1282:[C12H17O]+;193.1595:[C13H19O+H]+H+;200.1528:[C15H22-2H]+;201.1633:[C15H22-H]+;217.1594:[C15H22O-H]+ UHFFFAOYSA ZMHISHRHYGBSCM 200.45384372070023 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;107.0859_233.1;111.0827_32.6;121.1013_46.0;123.1178_86.6;125.0952_73.3;135.08_34.6;136.1213_32.0;137.0939_28.6;161.0953_32.6;175.1121_36.0;177.1282_73.3;193.1595_27.3;200.1528_32.0;201.1633_30.0;217.1594_50.0 23 63 722 722_CNP0270107 0.6424361570321849 0.2548639265568482 InChI=1S/C15H22O2/c1-9-4-3-5-11-6-12-13-10(7-16-12)8-17-14(13)15(9,11)2/h9,11-12,14H,3-8H2,1-2H3 1392.0;1492.0;1492.0;1244.0;1392.0;1044.0;1144.0;1516.0;1616.0;1244.0;1492.0;1504.0;796.0;1392.0;1492.0;1492.0;1640.0;1540.0;1492.0;820.0;1504.0;1392.0 2 43.0179:O([C])[C];59.0481:[C]([C])O[C];81.0702:[C]([C])([C])[C]([C])[C];93.0707:[C]1[C][C][C][C]([C])[C]1;95.0492:[C]=1[C]O[C]([C]1)[C][C];95.0865:[C]1[C][C][C][C]([C])[C]1;97.1022:[C]1[C][C][C][C]([C])[C]1;106.0406:C=1([C])[C]O[C]C1[C][C];107.0859:[C]1[C][C][C]([C])[C]([C])[C]1;111.0827:[C]([C])([C])[C]([C])[C]O[C];123.1178:[C]1[C][C][C]([C])[C]([C])[C]1[C];125.0952:[C]([C])[C]([C])[C]([C])[C]O[C];135.08:[C]([C])([C])[C]([C])[C]1[C]=[C][C]O1;136.1213:[C]([C])[C]([C])C([C])([C]([C])[C])[C];137.0939:[C]([C])([C])[C]([C])[C]1[C]=[C][C]O1;161.0953:C=1([C])[C]O[C]2C1[C][C][C]([C])[C]2[C];175.1121:[C]([C])C1([C])[C]([C])[C][C]C2=[C][C]O[C]21;177.1282:[C]([C])[C]C([C])([C]([C])[C])[C]1[C]=[C][C]O1;193.1595:[C]([C])[C]([C])C([C])([C]([C])[C])[C]1[C]=[C][C]O1;200.1528:[C]1[C][C][C]2[C][C]C(=C([C])[C])[C]C2([C])[C]1[C];201.1633:[C]1[C][C][C]2[C][C]C(=C([C])[C])[C]C2([C])[C]1[C];217.1594:[C]1[C][C][C]2[C][C]C3=C([C])[C]O[C]3C2([C])[C]1[C] 234.161979944 CNP0276131 C15H22O2 43.0179:[C2H3O]+;59.0481:[C3H5O+H]+H+;81.0702:[C6H10-H]+;93.0707:[C7H11-2H]+;95.0492:[C6H6O]+H+;95.0865:[C7H11]+;97.1022:[C7H11+H]+H+;106.0406:[C7H8O-2H]+;107.0859:[C8H13-2H]+;111.0827:[C7H12O-H]+;123.1178:[C9H16-H]+;125.0952:[C8H14O-H]+;135.08:[C9H12O-H]+;136.1213:[C10H17-H]+;137.0939:[C9H12O]+H+;161.0953:[C11H14O-H]+;175.1121:[C12H16O-H]+;177.1282:[C12H17O]+;193.1595:[C13H19O+H]+H+;200.1528:[C15H22-2H]+;201.1633:[C15H22-H]+;217.1594:[C15H22O-H]+ UHFFFAOYSA JNYRITJWRVKNCG 186.8292780943176 43.0179_37.3;59.0481_32.0;81.0702_35.3;93.0707_48.0;95.0492_49.3;95.0865_86.6;97.1022_46.6;106.0406_27.3;107.0859_233.1;111.0827_32.6;123.1178_86.6;125.0952_73.3;135.08_34.6;136.1213_32.0;137.0939_28.6;161.0953_32.6;175.1121_36.0;177.1282_73.3;193.1595_27.3;200.1528_32.0;201.1633_30.0;217.1594_50.0 22 63 722 722_CNP0276131 0.6329334231583144 0.2246811276306375 InChI=1S/C15H22O2/c1-3-4-5-6-7-8-15(16)17-14-11-9-13(2)10-12-14/h9-12H,3-8H2,1-2H3 708.0;908.0;908.0;1324.0;360.0;360.0;460.0;908.0;460.0;1091.0;808.0;1091.0;1191.0;1303.0;1967.0;1191.0;843.0;2167.0 2 43.0179:[C]([C])=O;59.0481:[C]([C])[C]=O;79.055:[c]1[c][c][c][c][c]1;81.0702:[c][c]c([C])[c][c];91.0546:[c]1[c]c([C])[c][c][c]1;92.0576:[c]1[c]c([C])[c][c][c]1;93.0707:[c]1[c]c([C])[c][c][c]1;95.0492:[c]1[c][c][c][c]c1[O];106.0406:[c]1[c]c([C])[c][c]c1[O];111.0827:[C]([C])[C][C][C][C][C]=O;125.0952:[C]([C])[C][C][C][C][C][C][O];135.08:[c]1[c]c([C])[c][c]c1O[C][C];137.0939:[C]([C])[C][C][C][C][C][C]O[c];161.0953:[C]([C])[C][C]Oc1[c][c]c([C])[c][c]1;175.1121:[C]([C])[C][C][C]Oc1[c][c]c([C])[c][c]1;177.1282:[C]([C])[C][C][C]Oc1[c][c]c([C])[c][c]1;193.1595:[C]([C])[C][C][C][C][C][C]O[c][c][c][c][C];217.1594:[C]([C])[C][C][C][C][C][C]Oc1[c][c]c([C])[c][c]1 234.161979944 CNP0002791 C15H22O2 43.0179:[C2H2O]+H+;59.0481:[C3H4O+2H]+H+;79.055:[C6H4+2H]+H+;81.0702:[C6H7+H]+H+;91.0546:[C7H7]+;92.0576:[C7H7]+H+;93.0707:[C7H7+H]+H+;95.0492:[C6H4O+2H]+H+;106.0406:[C7H7O-H]+;111.0827:[C7H12O-H]+;125.0952:[C8H15O-2H]+;135.08:[C9H9O+H]+H+;137.0939:[C9H15O-2H]+;161.0953:[C11H13O]+;175.1121:[C12H15O]+;177.1282:[C12H15O+H]+H+;193.1595:[C13H20O]+H+;217.1594:[C15H22O-H]+ UHFFFAOYSA ALRYNTSLFYRKGF 164.7036261417959 43.0179_37.3;59.0481_32.0;79.055_58.6;81.0702_35.3;91.0546_379.6;92.0576_36.0;93.0707_48.0;95.0492_49.3;106.0406_27.3;111.0827_32.6;125.0952_73.3;135.08_34.6;137.0939_28.6;161.0953_32.6;175.1121_36.0;177.1282_73.3;193.1595_27.3;217.1594_50.0 18 63 722 722_CNP0002791 0.6273808761965034 0.2228430573009499 InChI=1S/C15H22O2/c1-3-5-6-13(4-2)12-17-15-9-7-14(11-16)8-10-15/h7-11,13H,3-6,12H2,1-2H3 1324.0;908.0;1203.0;1303.0;908.0;808.0;360.0;360.0;796.0;1572.0;796.0;696.0;896.0;1572.0;1672.0;843.0;1572.0 2 43.0179:[c][C]=O;79.055:[c]1[c][c][c][c][c]1;91.0546:[c]1[c]c([c][c][c]1)[C];92.0576:[c]1[c]c([c][c][c]1)[C];95.0492:[c]1[c][c][c][c]c1[O];97.1022:[C]([C])[C]([C][C][C])[C];105.0445:[c]1[c]c([c][c][c]1)[C]=O;106.0406:[c]1[c]c([c][c][c]1)[C]=O;111.0827:[C]([C])[C]([C])[C]O[c][c];125.0952:[C]([C])[C]([C][C])[C]O[c][c];135.08:[C]([C])[C][C]Oc([c][c])[c][c];137.0939:[C]([C])[C]([C])[C]Oc([c])[c][c];161.0953:[C]([C])[C]([C])[C]Oc1[c][c][c][c][c]1;175.1121:[C]([C])[C]([C][C])[C]Oc1[c][c][c][c][c]1;177.1282:[C]([C])[C]([C][C])[C]Oc1[c][c][c][c][c]1;193.1595:[C]([C])[C]([C][C][C])[C]Oc1[c][c][c][c][c]1;217.1594:[C]([C])[C][C][C]([C][C])[C]Oc1[c][c]c([c][c]1)[C] 234.161979944 CNP0432953 C15H22O2 43.0179:[C2HO+H]+H+;79.055:[C6H4+2H]+H+;91.0546:[C7H5+H]+H+;92.0576:[C7H5+2H]+H+;95.0492:[C6H4O+2H]+H+;97.1022:[C7H14-H]+;105.0445:[C7H5O]+;106.0406:[C7H5O]+H+;111.0827:[C7H11O]+;125.0952:[C8H13O]+;135.08:[C9H12O-H]+;137.0939:[C9H13O]+;161.0953:[C11H14O-H]+;175.1121:[C12H16O-H]+;177.1282:[C12H16O]+H+;193.1595:[C13H18O+2H]+H+;217.1594:[C15H22O-H]+ UHFFFAOYSA PXVZYAGLLXOWSH 163.35621947887006 43.0179_37.3;79.055_58.6;91.0546_379.6;92.0576_36.0;95.0492_49.3;97.1022_46.6;105.0445_28.6;106.0406_27.3;111.0827_32.6;125.0952_73.3;135.08_34.6;137.0939_28.6;161.0953_32.6;175.1121_36.0;177.1282_73.3;193.1595_27.3;217.1594_50.0 17 63 722 722_CNP0432953 0.6291647057623294 0.1836886745032257 InChI=1S/C15H22O2/c1-2-3-4-5-6-10-13-17-15(16)14-11-8-7-9-12-14/h7-9,11-12H,2-6,10,13H2,1H3 808.0;708.0;448.0;1203.0;1303.0;1784.0;808.0;360.0;360.0;1091.0;1091.0;1191.0;1967.0;1191.0;843.0 2 43.0179:[C]([C])[O];59.0481:[C]([C])[C][O];79.055:[c]1[c][c][c][c][c]1;91.0546:[c]1[c][c][c]c([c]1)[C];92.0576:[c]1[c][c][c]c([c]1)[C];95.0492:[c]([c])c([c][c])[C]=O;97.1022:[C]([C])[C][C][C][C][C];105.0445:[c]1[c][c][c]c([c]1)[C]=O;106.0406:[c]1[c][c][c]c([c]1)[C]=O;135.08:[c]1[c][c][c]c([c]1)[C]O[C][C];161.0953:[C]([C])[C][C]O[C]c1[c][c][c][c][c]1;175.1121:[C]([C])[C][C][C]O[C]c1[c][c][c][c][c]1;177.1282:[C]([C])[C][C][C]O[C]c1[c][c][c][c][c]1;193.1595:[C]([C])[C][C][C][C][C][C]O[C]c([c][c])[c];217.1594:[C]([C])[C][C][C][C][C][C]O[C]c1[c][c][c][c][c]1 234.161979944 CNP0121457 C15H22O2 43.0179:[C2H4O-H]+;59.0481:[C3H6O]+H+;79.055:[C6H5+H]+H+;91.0546:[C7H5+H]+H+;92.0576:[C7H5+2H]+H+;95.0492:[C6H4O+2H]+H+;97.1022:[C7H14-H]+;105.0445:[C7H5O]+;106.0406:[C7H5O]+H+;135.08:[C9H9O+H]+H+;161.0953:[C11H13O]+;175.1121:[C12H15O]+;177.1282:[C12H15O+H]+H+;193.1595:[C13H20O]+H+;217.1594:[C15H22O-H]+ UHFFFAOYSA VECVSKFWRQYTAL 134.65390302650346 43.0179_37.3;59.0481_32.0;79.055_58.6;91.0546_379.6;92.0576_36.0;95.0492_49.3;97.1022_46.6;105.0445_28.6;106.0406_27.3;135.08_34.6;161.0953_32.6;175.1121_36.0;177.1282_73.3;193.1595_27.3;217.1594_50.0 15 63 722 722_CNP0121457 0.6039247351995248 0.1836886745032257 InChI=1S/C15H22O2/c1-3-4-5-7-10-13(2)17-15(16)14-11-8-6-9-12-14/h6,8-9,11-13H,3-5,7,10H2,1-2H3 808.0;708.0;448.0;1203.0;1303.0;1784.0;808.0;360.0;360.0;1091.0;1091.0;1191.0;1967.0;1191.0;843.0 2 43.0179:[C]([C])[O];59.0481:[C]([C])([C])[O];79.055:[c]1[c][c][c][c][c]1;91.0546:[c]1[c][c][c]c([c]1)[C];92.0576:[c]1[c][c][c]c([c]1)[C];95.0492:[c]([c])c([c][c])[C]=O;97.1022:[C]([C])[C][C][C][C][C];105.0445:[c]1[c][c][c]c([c]1)[C]=O;106.0406:[c]1[c][c][c]c([c]1)[C]=O;135.08:[c]1[c][c][c]c([c]1)[C]O[C][C];161.0953:[c]1[c][c][c]c([c]1)[C]O[C]([C])[C][C];175.1121:[C]([C])[C][C]([C])O[C]c1[c][c][c][c][c]1;177.1282:[C]([C])[C][C]([C])O[C]c1[c][c][c][c][c]1;193.1595:[C]([C])[C][C][C][C][C]([C])O[C]c([c][c])[c];217.1594:[C]([C])[C][C][C][C][C]([C])O[C]c1[c][c][c][c][c]1 234.161979944 CNP0179635 C15H22O2 43.0179:[C2H4O-H]+;59.0481:[C3H6O]+H+;79.055:[C6H5+H]+H+;91.0546:[C7H5+H]+H+;92.0576:[C7H5+2H]+H+;95.0492:[C6H4O+2H]+H+;97.1022:[C7H14-H]+;105.0445:[C7H5O]+;106.0406:[C7H5O]+H+;135.08:[C9H9O+H]+H+;161.0953:[C11H13O]+;175.1121:[C12H15O]+;177.1282:[C12H15O+H]+H+;193.1595:[C13H20O]+H+;217.1594:[C15H22O-H]+ UHFFFAOYSA WARXKCSTKHDFFE 134.65390302650346 43.0179_37.3;59.0481_32.0;79.055_58.6;91.0546_379.6;92.0576_36.0;95.0492_49.3;97.1022_46.6;105.0445_28.6;106.0406_27.3;135.08_34.6;161.0953_32.6;175.1121_36.0;177.1282_73.3;193.1595_27.3;217.1594_50.0 15 63 722 722_CNP0179635 0.6039247351995248 0.1706256165528538 InChI=1S/C15H22O2/c1-3-5-9-13(4-2)12-17-15(16)14-10-7-6-8-11-14/h6-8,10-11,13H,3-5,9,12H2,1-2H3 1784.0;448.0;1203.0;1303.0;1784.0;808.0;360.0;360.0;1091.0;1091.0;1191.0;1967.0;843.0 2 43.0179:[C]([c])=O;79.055:[c]1[c][c][c][c][c]1;91.0546:[c]1[c][c][c]c([c]1)[C];92.0576:[c]1[c][c][c]c([c]1)[C];95.0492:[c]([c])c([c][c])[C]=O;97.1022:[C]([C])[C]([C][C][C])[C];105.0445:[c]1[c][c][c]c([c]1)[C]=O;106.0406:[c]1[c][c][c]c([c]1)[C]=O;161.0953:[C]([C])[C][C]O[C]c1[c][c][c][c][c]1;175.1121:[C]([C])[C]([C])[C]O[C]c1[c][c][c][c][c]1;177.1282:[C]([C])[C]([C])[C]O[C]c1[c][c][c][c][c]1;193.1595:[C]([C])[C][C][C]([C][C])[C]O[C]c([c][c])[c];217.1594:[C]([C])[C][C][C]([C][C])[C]O[C]c1[c][c][c][c][c]1 234.161979944 CNP0127810 C15H22O2 43.0179:[C2O+2H]+H+;79.055:[C6H5+H]+H+;91.0546:[C7H5+H]+H+;92.0576:[C7H5+2H]+H+;95.0492:[C6H4O+2H]+H+;97.1022:[C7H14-H]+;105.0445:[C7H5O]+;106.0406:[C7H5O]+H+;161.0953:[C11H13O]+;175.1121:[C12H15O]+;177.1282:[C12H15O+H]+H+;193.1595:[C13H20O]+H+;217.1594:[C15H22O-H]+ UHFFFAOYSA UADWUILHKRXHMM 125.07796295705684 43.0179_37.3;79.055_58.6;91.0546_379.6;92.0576_36.0;95.0492_49.3;97.1022_46.6;105.0445_28.6;106.0406_27.3;161.0953_32.6;175.1121_36.0;177.1282_73.3;193.1595_27.3;217.1594_50.0 13 63 722 722_CNP0127810 0.5976448880026143 0.169852742432707 InChI=1S/C15H22O2/c1-3-8-13(2)9-7-12-17-15(16)14-10-5-4-6-11-14/h4-6,10-11,13H,3,7-9,12H2,1-2H3 808.0;708.0;448.0;1203.0;1303.0;1784.0;808.0;360.0;360.0;1091.0;1191.0;1967.0;1191.0;843.0 2 43.0179:[C]([C])[O];59.0481:[C][C][C][O];79.055:[c]1[c][c][c][c][c]1;91.0546:[c]1[c][c][c]c([c]1)[C];92.0576:[c]1[c][c][c]c([c]1)[C];95.0492:[c]([c])c([c][c])[C]=O;97.1022:[C]([C])[C]([C])[C][C][C];105.0445:[c]1[c][c][c]c([c]1)[C]=O;106.0406:[c]1[c][c][c]c([c]1)[C]=O;135.08:[c]1[c][c][c]c([c]1)[C]O[C][C];175.1121:[c]1[c][c][c]c([c]1)[C]O[C][C][C][C][C];177.1282:[c]1[c][c][c]c([c]1)[C]O[C][C][C][C][C];193.1595:[C]([C])[C][C]([C])[C][C][C]O[C]c([c][c])[c];217.1594:[C]([C])[C][C]([C])[C][C][C]O[C]c1[c][c][c][c][c]1 234.161979944 CNP0434905 C15H22O2 43.0179:[C2H4O-H]+;59.0481:[C3H6O]+H+;79.055:[C6H5+H]+H+;91.0546:[C7H5+H]+H+;92.0576:[C7H5+2H]+H+;95.0492:[C6H4O+2H]+H+;97.1022:[C7H14-H]+;105.0445:[C7H5O]+;106.0406:[C7H5O]+H+;135.08:[C9H9O+H]+H+;175.1121:[C12H15O]+;177.1282:[C12H15O+H]+H+;193.1595:[C13H20O]+H+;217.1594:[C15H22O-H]+ UHFFFAOYSA VGOZVBMECGOUMG 124.51140371159772 43.0179_37.3;59.0481_32.0;79.055_58.6;91.0546_379.6;92.0576_36.0;95.0492_49.3;97.1022_46.6;105.0445_28.6;106.0406_27.3;135.08_34.6;175.1121_36.0;177.1282_73.3;193.1595_27.3;217.1594_50.0 14 63 722 722_CNP0434905 0.59717210582283 1.0 InChI=1S/C13H18O3/c1-9(2)8-11-4-5-12(16-13(11)15)10(3)6-7-14/h4-6,9,14H,7-8H2,1-3H3 348.0;1044.0;1068.0;796.0;1332.0;1432.0;808.0;708.0;808.0;1532.0;1256.0;1332.0;808.0;1256.0;1056.0;972.0;808.0;1060.0;1420.0;696.0;1056.0;796.0;696.0;696.0;1060.0;1168.0;796.0;1056.0;448.0;808.0;708.0;348.0;360.0 2 57.0697:[C]([C])([C])[C];68.9974:[c]([c])oc=O;79.0547:[C][C]=C([C])[c][c];81.0697:[C]([C])([C])[C][c][c];91.0548:[c]([c])[c]C([C])=[C][C];93.0703:[c]([c])[c]C([C])=[C][C];95.0489:[C]([C]=C([C])[c][c])[O];97.0644:[C]([C]=C([C])[c][c])[O];98.0682:[C]([C]=C([C])[c][c])[O];105.0449:[c]([c])c(C([C])=[C][C])o;105.0699:[c]([c][c][C][C]([C])[C])[c];107.0495:[c]([c])c(C([C])=[C][C])o;111.0444:[C]([C]=C([C])c([c])o)[O];119.0501:[c]([c][c])[c]C([C])=[C][C][O];121.0652:[c]([c][c])[c]C([C])=[C][C][O];123.0789:[c][c]c([C][C]([C])[C])c=O;125.0584:[C]([C])([C])[C]c([c])c(=O)o;129.0533:[C]([C]=C([C])[c]oc=O)[O];133.1:[c]([c][c][C][C]([C])[C])[c][C][C];135.0432:[c]1[c][c]c(=O)oc1C([C])=[C];135.0805:[c]([c][c][C])[c]C([C])=[C][C][O];149.0223:[c]1[c][c]c(=O)oc1[C]=[C][C][O];149.0593:[c]1[c]c([C])c(=O)oc1C([C])=[C];150.0275:[c]1[c][c]c(=O)oc1[C]=[C][C][O];155.0691:[c]([c])c(C([C])=[C][C][O])oc=O;159.1181:[c]([c][c][C][C]([C])[C])[c]C([C])=[C][C];163.0418:[c]1[c]c([C])c(=O)oc1[C]=[C][C][O];163.1124:[c]([c][c][C][C]([C])[C])c(C([C])=[C])o;167.0702:[c]1[c][c]c(=O)oc1C([C])=[C][C][O];177.1274:[c]([c][c][C][C]([C])[C])[c]C([C])=[C][C][O];178.1298:[c]([c][c][C][C]([C])[C])[c]C([C])=[C][C][O];190.0981:[c]1[c]c([C][C]([C])[C])c(=O)oc1C([C])=[C];205.1209:[c]1[c]c([C][C]([C])[C])c(=O)oc1C([C])=[C][C] 222.125594436 CNP0429339 C13H18O3 57.0697:[C4H9]+;68.9974:[C3HO2]+;79.0547:[C6H6]+H+;81.0697:[C6H10-H]+;91.0548:[C7H7]+;93.0703:[C7H7+H]+H+;95.0489:[C6H8O-H]+;97.0644:[C6H8O]+H+;98.0682:[C6H8O+H]+H+;105.0449:[C7H7O-2H]+;105.0699:[C8H11-2H]+;107.0495:[C7H7O]+;111.0444:[C6H8O2-H]+;119.0501:[C8H9O-2H]+;121.0652:[C8H9O]+;123.0789:[C8H11O]+;125.0584:[C7H10O2-H]+;129.0533:[C6H7O3+H]+H+;133.1:[C10H14-H]+;135.0432:[C8H6O2]+H+;135.0805:[C9H11O]+;149.0223:[C8H6O3-H]+;149.0593:[C9H8O2]+H+;150.0275:[C8H6O3]+;155.0691:[C8H9O3+H]+H+;159.1181:[C12H16-H]+;163.0418:[C9H8O3-H]+;163.1124:[C11H15O]+;167.0702:[C9H9O3+H]+H+;177.1274:[C12H18O-H]+;178.1298:[C12H18O]+;190.0981:[C12H14O2]+;205.1209:[C13H16O2]+H+ UHFFFAOYSA GXWKLPJDISLIRF 939.7372124659436 57.0697_282.3;68.9974_178.1;79.0547_156.4;81.0697_282.3;91.0548_202.0;93.0703_238.9;95.0489_169.4;97.0644_260.6;98.0682_97.7;105.0449_215.0;105.0699_149.9;107.0495_738.4;111.0444_119.4;119.0501_108.6;121.0652_145.5;123.0789_102.1;125.0584_136.8;129.0533_143.3;133.1_117.3;135.0432_175.9;135.0805_134.6;149.0223_586.4;149.0593_564.7;150.0275_134.6;155.0691_110.8;159.1181_325.8;163.0418_115.1;163.1124_93.4;167.0702_110.8;177.1274_999.0;178.1298_95.6;190.0981_217.2;205.1209_260.6 33 50 697 697_CNP0429339 0.8086361472927345 0.9627994287624364 InChI=1S/C13H18O3/c1-7-3-4-9(13(15)16)5-11-8(2)12(14)6-10(7)11/h7,9-10H,3-6H2,1-2H3,(H,15,16) 696.0;1439.0;1144.0;1539.0;1439.0;696.0;1056.0;1156.0;1244.0;1508.0;796.0;1244.0;1144.0;1508.0;796.0;696.0;1392.0;1144.0;796.0;1244.0;1056.0;1144.0;1492.0;1291.0;1244.0;796.0;696.0;348.0;448.0;708.0;360.0 2 57.0697:[C][C][C][C];79.0547:C1([C])=[C][C][C][C]1;81.0697:[C]([C][C][C])[C][C];91.0548:C1([C])=C([C])[C][C][C]1;93.0703:C1([C])=C([C])[C][C][C]1;95.0489:C1([C])=[C][C][C]C1=O;97.0644:[C]([C][C][C])[C][C]=O;98.0682:[C]([C][C][C])[C][C]=O;105.0449:C1([C])=[C][C]([C]C1=O)[C];105.0699:[C]1[C][C]([C])[C][C][C][C]1;107.0495:C1([C])=C([C])[C][C]C1=O;111.0444:[C]([C][C])[C]([C])C(=O)[O];119.0501:C1([C])=C([C][C])[C][C]C1=O;119.0845:[C]1[C][C]([C])[C]([C])[C][C][C]1;121.0652:[C]([C])[C]1[C]C(C([C])=[C]1)=O;123.0789:[C]([C])[C]1[C]C(C([C])=[C]1)=O;125.0584:[C]([C])=[C][C][C]([C])C(=O)[O];133.1:[C]1[C][C]([C])[C]C([C][C]1)=[C][C];135.0805:[C]([C])([C])[C]1[C]C(C([C])=[C]1)=O;149.0223:[C]([C]C1=[C]C([C][C]1)=O)C(=O)[O];149.0593:C1([C])=C([C][C][C]=O)[C][C]C1=O;150.0275:[C]([C]C1=[C]C([C][C]1)=O)C(=O)[O];155.0691:C([C])(=[C][C][C]([C])C(=O)[O])[C]=O;159.1181:[C]1[C][C]([C])[C]2[C][C]C([C])=C2[C][C]1;163.0418:[C]([C])([C]C1=[C]C([C][C]1)=O)C(=O)[O];163.1124:[C][C][C]([C])[C]1[C]C(C([C])=C1[C])=O;167.0702:C1([C])=C([C][C]C(=O)[O])[C][C]C1=O;177.1274:[C]1[C][C]([C])[C]2[C]C(C([C])=C2[C][C]1)=O;178.1298:[C]1[C][C]([C])[C]2[C]C(C([C])=C2[C][C]1)=O;190.0981:[C]1[C][C][C]2[C]C(C([C])=C2[C][C]1[C]=O)=O;205.1209:[C]1[C][C]([C])[C]2[C]C(C([C])=C2[C][C]1[C]=O)=O 222.125594436 CNP0389356 C13H18O3 57.0697:[C4H8]+H+;79.0547:[C6H6]+H+;81.0697:[C6H10-H]+;91.0548:[C7H8-H]+;93.0703:[C7H8]+H+;95.0489:[C6H6O]+H+;97.0644:[C6H8O]+H+;98.0682:[C6H8O+H]+H+;105.0449:[C7H7O-2H]+;105.0699:[C8H11-2H]+;107.0495:[C7H8O-H]+;111.0444:[C6H9O2-2H]+;119.0501:[C8H8O-H]+;119.0845:[C9H13-2H]+;121.0652:[C8H10O-H]+;123.0789:[C8H10O]+H+;125.0584:[C7H9O2]+;133.1:[C10H14-H]+;135.0805:[C9H12O-H]+;149.0223:[C8H7O3-2H]+;149.0593:[C9H8O2]+H+;150.0275:[C8H7O3-H]+;155.0691:[C8H9O3+H]+H+;159.1181:[C12H17-2H]+;163.0418:[C9H9O3-2H]+;163.1124:[C11H16O-H]+;167.0702:[C9H10O3]+H+;177.1274:[C12H16O]+H+;178.1298:[C12H16O+H]+H+;190.0981:[C12H13O2]+H+;205.1209:[C13H16O2]+H+ UHFFFAOYSA IFSIJANEHQYGIW 904.7784513490147 57.0697_282.3;79.0547_156.4;81.0697_282.3;91.0548_202.0;93.0703_238.9;95.0489_169.4;97.0644_260.6;98.0682_97.7;105.0449_215.0;105.0699_149.9;107.0495_738.4;111.0444_119.4;119.0501_108.6;119.0845_238.9;121.0652_145.5;123.0789_102.1;125.0584_136.8;133.1_117.3;135.0805_134.6;149.0223_586.4;149.0593_564.7;150.0275_134.6;155.0691_110.8;159.1181_325.8;163.0418_115.1;163.1124_93.4;167.0702_110.8;177.1274_999.0;178.1298_95.6;190.0981_217.2;205.1209_260.6 31 50 697 697_CNP0389356 1.0 0.9537606721690964 InChI=1S/C13H18O3/c1-8-2-3-9-6-11(9)7-10(13(15)16)4-5-12(8)14/h7,9,11-12,14H,1-6H2,(H,15,16) 1492.0;796.0;1044.0;960.0;1144.0;796.0;1256.0;796.0;696.0;1156.0;1144.0;1056.0;696.0;1156.0;1144.0;1044.0;796.0;696.0;696.0;1144.0;1156.0;1044.0;1060.0;1056.0;696.0;708.0;960.0;796.0;348.0;448.0;972.0;360.0 2 57.0697:[C]([C])[C][C];68.9974:[C](=[C])C(=O)[O];79.0547:[C]1([C])[C][C]1[C]=[C];81.0697:[C]([C])[C]1[C][C]1[C];91.0548:[C]1([C])[C][C]1[C]=[C][C];93.0703:[C]([C][C]=[C])[C]1[C][C]1;95.0489:[C]1[C][C]1[C]=[C][C]=O;97.0644:[C]([C])[C](C(=[C])[C])[O];98.0682:[C]([C])[C](C(=[C])[C])[O];105.0449:[C]1([C])[C][C]1[C]=[C][C]=O;105.0699:[C][C][C]=[C][C]1[C][C]1[C];107.0495:[C]1([C])[C][C]1[C]=[C][C]=O;111.0444:[C]1[C][C]1[C]=[C]C(=O)[O];119.0501:[C]1([C])[C][C]1[C]=C([C])[C]=O;119.0845:[C]([C])[C]1[C][C]1[C]=[C][C][C];121.0652:[C]([C][C]=[C][C]1[C][C]1)[C][O];123.0789:[C]([C]C(=[C])[C][O])[C]1[C][C]1;125.0584:[C]1([C])[C][C]1[C]=[C]C(=O)[O];129.0533:[C]([C]C(=[C])C(=O)[O])[C][O];133.1:[C]([C][C]=[C])[C]1[C][C]1[C]=[C][C];135.0432:[C]([C]C(=[C])C(=O)[O])[C][C]=[C];135.0805:[C]([C][C]=[C][C]1[C][C]1[C])[C][O];143.0698:[C]([C][C]C(=O)[O])[C]([C]=[C])[O];149.0593:[C]([C]C(=[C][C]1[C][C]1)C(=O)[O])[C];155.0691:[C]([C]C(=[C])C(=O)[O])[C]([C]=[C])[O];159.1181:[C]1[C]C(=[C])[C][C][C][C]=[C][C]2[C][C]12;163.1124:[C]1[C][C][C]([C][C][C]=[C][C]2[C][C]12)[O];167.0702:[C]([C]C(=[C])C(=O)[O])[C](C(=[C])[C])[O];177.1274:[C]1[C]C(=[C])[C]([C][C][C]=[C][C]2[C][C]12)[O];178.1298:[C]1[C]C(=[C])[C]([C][C][C]=[C][C]2[C][C]12)[O];190.0981:[C]1[C][C][C][C][C]C(=[C][C]2[C][C]12)C(=O)[O];205.1209:[C]1[C]C(=[C])[C][C][C]C(=[C][C]2[C][C]12)C(=O)[O] 222.125594436 CNP0257540 C13H18O3 57.0697:[C4H7+H]+H+;68.9974:[C3H2O2-H]+;79.0547:[C6H6]+H+;81.0697:[C6H9]+;91.0548:[C7H8-H]+;93.0703:[C7H10-H]+;95.0489:[C6H4O+2H]+H+;97.0644:[C6H10O-H]+;98.0682:[C6H10O]+;105.0449:[C7H6O-H]+;105.0699:[C8H10-H]+;107.0495:[C7H6O]+H+;111.0444:[C6H6O2]+H+;119.0501:[C8H8O-H]+;119.0845:[C9H12-H]+;121.0652:[C8H9O]+;123.0789:[C8H12O-H]+;125.0584:[C7H8O2]+H+;129.0533:[C6H8O3]+H+;133.1:[C10H11+H]+H+;135.0432:[C8H8O2-H]+;135.0805:[C9H11O]+;143.0698:[C7H9O3+H]+H+;149.0593:[C9H9O2]+;155.0691:[C8H10O3]+H+;159.1181:[C12H14]+H+;163.1124:[C11H14O]+H+;167.0702:[C9H12O3-H]+;177.1274:[C12H16O]+H+;178.1298:[C12H16O+H]+H+;190.0981:[C12H14O2]+;205.1209:[C13H16O2]+H+ UHFFFAOYSA MCHOUIJOPUPQRU 896.2843954238313 57.0697_282.3;68.9974_178.1;79.0547_156.4;81.0697_282.3;91.0548_202.0;93.0703_238.9;95.0489_169.4;97.0644_260.6;98.0682_97.7;105.0449_215.0;105.0699_149.9;107.0495_738.4;111.0444_119.4;119.0501_108.6;119.0845_238.9;121.0652_145.5;123.0789_102.1;125.0584_136.8;129.0533_143.3;133.1_117.3;135.0432_175.9;135.0805_134.6;143.0698_99.9;149.0593_564.7;155.0691_110.8;159.1181_325.8;163.1124_93.4;167.0702_110.8;177.1274_999.0;178.1298_95.6;190.0981_217.2;205.1209_260.6 32 50 697 697_CNP0257540 0.9643115320828903 0.9019063177333974 InChI=1S/C13H18O3/c1-9(2)12(8-13(14)15)10-4-6-11(16-3)7-5-10/h4-7,9,12H,8H2,1-3H3,(H,14,15) 696.0;1772.0;1572.0;1672.0;908.0;708.0;708.0;1772.0;348.0;1572.0;796.0;1672.0;696.0;896.0;1572.0;808.0;1672.0;796.0;808.0;1672.0;808.0;348.0;908.0;348.0;448.0;360.0;360.0 2 57.0697:[C]([C])([C])[C];79.0547:[C]([C])([C])[C][c][c];81.0697:[C]([C])([C])[C][c][c];93.0703:[C]([C])([C])[C]c([c])[c];95.0489:[C]([C])([C])[C][C][C]=O;97.0644:[C]([C])([C])[C][C][C]=O;98.0682:[C]([C])([C])[C][C][C]=O;105.0699:[C]([C])([C])[C]([C])c([c])[c];107.0495:[c]1[c][c][c][c]c1O[C];111.0444:c([c])([c])[C][C]C(=O)[O];119.0501:[c]1[c]c([c][c]c1O[C])[C];119.0845:[c][c]c([c])[C]([C])[C]([C])[C];121.0652:[c]1[c]c([c][c]c1O[C])[C];123.0789:[c]1[c]c([c][c]c1O[C])[C];125.0584:[C]([C])[C]([C]C(=O)[O])[c][c];133.1:[c]1[c]c([c][c][c]1)[C][C]([C])[C];135.0432:[c][c]c([c][c])[C][C]C(=O)[O];135.0805:[c]1[c]c([c][c]c1O[C])[C][C];149.0593:[c]1[c]c([c][c][c]1)[C][C]C(=O)[O];155.0691:[c]([c][c][C][C]C(=O)[O])[c]O[C];163.0418:[c]1[c]c([c][c]c1[O])[C][C]C(=O)[O];163.1124:[c]1[c]c([c][c]c1O[C])[C][C]([C])[C];167.0702:[c]1[c]c([c][c]c1[O])[C][C]C(=O)[O];177.1274:[c]1[c]c([c][c]c1O[C])[C]([C])[C]([C])[C];178.1298:[c]1[c]c([c][c]c1O[C])[C]([C])[C]([C])[C];190.0981:[c]1[c]c([c][c][c]1)[C]([C]C(=O)[O])[C]([C])[C];205.1209:[c]1[c]c([c][c]c1O[C])[C]([C][C]=O)[C]([C])[C] 222.125594436 CNP0373529 C13H18O3 57.0697:[C4H8]+H+;79.0547:[C6H9-2H]+;81.0697:[C6H9]+;93.0703:[C7H10-H]+;95.0489:[C6H9O-2H]+;97.0644:[C6H9O]+;98.0682:[C6H9O]+H+;105.0699:[C8H11-2H]+;107.0495:[C7H7O]+;111.0444:[C6H6O2]+H+;119.0501:[C8H8O-H]+;119.0845:[C9H12-H]+;121.0652:[C8H8O]+H+;123.0789:[C8H8O+2H]+H+;125.0584:[C7H9O2]+;133.1:[C10H11+H]+H+;135.0432:[C8H8O2-H]+;135.0805:[C9H9O+H]+H+;149.0593:[C9H7O2+H]+H+;155.0691:[C8H9O3+H]+H+;163.0418:[C9H8O3-H]+;163.1124:[C11H15O]+;167.0702:[C9H8O3+2H]+H+;177.1274:[C12H16O]+H+;178.1298:[C12H16O+H]+H+;190.0981:[C12H14O2]+;205.1209:[C13H16O2]+H+ UHFFFAOYSA IJYNCBAHVKZWIQ 847.5549289322064 57.0697_282.3;79.0547_156.4;81.0697_282.3;93.0703_238.9;95.0489_169.4;97.0644_260.6;98.0682_97.7;105.0699_149.9;107.0495_738.4;111.0444_119.4;119.0501_108.6;119.0845_238.9;121.0652_145.5;123.0789_102.1;125.0584_136.8;133.1_117.3;135.0432_175.9;135.0805_134.6;149.0593_564.7;155.0691_110.8;163.0418_115.1;163.1124_93.4;167.0702_110.8;177.1274_999.0;178.1298_95.6;190.0981_217.2;205.1209_260.6 27 50 697 697_CNP0373529 0.7789370977762073 0.8991388641071525 InChI=1S/C13H18O3/c1-10(2)9-16-12-6-3-11(4-7-12)5-8-13(14)15/h3-4,6-7,10H,5,8-9H2,1-2H3,(H,14,15) 360.0;908.0;1772.0;708.0;908.0;908.0;1324.0;1224.0;796.0;708.0;696.0;1224.0;796.0;696.0;896.0;1224.0;1684.0;696.0;360.0;1784.0;1672.0;348.0;460.0;348.0;448.0;708.0;360.0 2 57.0697:[C]([C])([C])[C];79.0547:[c]1[c][c][c][c][c]1;81.0697:[c][c]c([c][c])[C];91.0548:[c]1[c]c([c][c][c]1)[C];93.0703:[c]1[c]c([c][c][c]1)[C];95.0489:[c]1[c][c][c][c]c1[O];97.0644:[C]([C])([C])[C]O[c][c];98.0682:[C]([C])([C])[C]O[c][c];105.0449:[c]1[c][c][c][c]c1O[C];105.0699:[c]1[c]c([c][c][c]1)[C][C];107.0495:[c]1[c][c][c][c]c1O[C];111.0444:[C]([C]c([c])[c])C(=O)[O];119.0501:[c]1[c]c([c][c]c1O[C])[C];121.0652:[c]1[c]c([c][c]c1O[C])[C];123.0789:[c]1[c]c([c][c]c1O[C])[C];125.0584:[c][c]c([c])[C][C]C(=O)[O];135.0432:[c]([c][c][C][C]C(=O)[O])[c][c];135.0805:[c]1[c][c][c][c]c1O[C][C][C];149.0593:[c]1[c]c([c][c][c]1)[C][C]C(=O)[O];150.0275:[c]([c][c][C][C]C(=O)[O])c([c])[O];155.0691:[c]([c][c][C][C]C(=O)[O])[c]O[C];163.1124:[c]1[c]c([c][c]c1O[C][C]([C])[C])[C];167.0702:[c]1[c]c([c][c]c1[O])[C][C]C(=O)[O];177.1274:[c]1[c]c([c][c]c1O[C][C]([C])[C])[C][C];178.1298:[c]1[c]c([c][c]c1O[C][C]([C])[C])[C][C];190.0981:[c]1[c]c([c][c]c1O[C][C][C])[C][C][C]=O;205.1209:[c]1[c]c([c][c]c1O[C][C]([C])[C])[C][C][C]=O 222.125594436 CNP0397899 C13H18O3 57.0697:[C4H9]+;79.0547:[C6H4+2H]+H+;81.0697:[C6H6+2H]+H+;91.0548:[C7H6]+H+;93.0703:[C7H6+2H]+H+;95.0489:[C6H4O+2H]+H+;97.0644:[C6H10O-H]+;98.0682:[C6H10O]+;105.0449:[C7H6O-H]+;105.0699:[C8H8]+H+;107.0495:[C7H6O]+H+;111.0444:[C6H7O2]+;119.0501:[C8H8O-H]+;121.0652:[C8H8O]+H+;123.0789:[C8H8O+2H]+H+;125.0584:[C7H8O2]+H+;135.0432:[C8H8O2-H]+;135.0805:[C9H10O]+H+;149.0593:[C9H9O2]+;150.0275:[C8H8O3-2H]+;155.0691:[C8H9O3+H]+H+;163.1124:[C11H15O]+;167.0702:[C9H9O3+H]+H+;177.1274:[C12H16O]+H+;178.1298:[C12H16O+H]+H+;190.0981:[C12H13O2]+H+;205.1209:[C13H16O2]+H+ UHFFFAOYSA IGHBTTFLXCRBGF 844.9542497758504 57.0697_282.3;79.0547_156.4;81.0697_282.3;91.0548_202.0;93.0703_238.9;95.0489_169.4;97.0644_260.6;98.0682_97.7;105.0449_215.0;105.0699_149.9;107.0495_738.4;111.0444_119.4;119.0501_108.6;121.0652_145.5;123.0789_102.1;125.0584_136.8;135.0432_175.9;135.0805_134.6;149.0593_564.7;150.0275_134.6;155.0691_110.8;163.1124_93.4;167.0702_110.8;177.1274_999.0;178.1298_95.6;190.0981_217.2;205.1209_260.6 27 50 697 697_CNP0397899 0.7685111951668108 0.8908458233713564 InChI=1S/C13H18O3/c1-9(12(14)15)11-6-4-10(5-7-11)8-13(2,3)16/h4-7,9,16H,8H2,1-3H3,(H,14,15) 808.0;1672.0;896.0;1584.0;696.0;896.0;1672.0;1324.0;1224.0;1684.0;796.0;1584.0;1224.0;1584.0;696.0;1672.0;1324.0;1224.0;808.0;696.0;696.0;348.0;708.0;696.0;348.0;448.0;708.0;360.0 2 57.0697:[C]([C])([C])[C];68.9974:[c][C]C(=O)[O];79.0547:[c]1[c][c][c][c][c]1;81.0697:[c]([c])[C][C]([C])[C];91.0548:[c]1[c]c([c][c][c]1)[C];93.0703:[c]1[c]c([c][c][c]1)[C];95.0489:c([c])([c])[C][C]([C])[O];97.0644:[c]([c])[C]C([C])([C])[O];98.0682:[c]([c])[C]C([C])([C])[O];105.0449:[c]([c])c([c])[C]([C])[C]=O;105.0699:[c]1[c][c][c][c]c1[C][C];107.0495:[c]([c])c([c])[C]([C])[C]=O;111.0444:[C]([C])(c([c])[c])C(=O)[O];119.0501:[c]([c])c([c][c])[C]([C])[C]=O;119.0845:[c]1[c]c([c][c]c1[C][C])[C];121.0652:[c][c]c([c][c])[C][C]([C])[O];123.0789:[c][c]c([c])[C]C([C])([C])[O];125.0584:[c]([c])c([c])[C]([C])C(=O)[O];133.1:[c]1[c]c([c][c][c]1)[C][C]([C])[C];135.0432:[c]1[c][c][c][c]c1[C]C(=O)[O];135.0805:[c]1[c]c([c][c][c]1)[C][C]([C])[O];149.0593:[c]1[c][c][c][c]c1[C]([C])C(=O)[O];159.1181:[c]1[c]c([c][c]c1[C][C])[C][C]([C])[C];163.1124:[c]1[c]c([c][c]c1[C][C])[C][C]([C])[O];177.1274:[c]1[c]c([c][c]c1[C][C])[C]C([C])([C])[O];178.1298:[c]1[c]c([c][c]c1[C][C])[C]C([C])([C])[O];190.0981:[c]1[c]c([c][c]c1[C][C]=O)[C]C([C])([C])[O];205.1209:[c]1[c]c([c][c]c1[C]([C])[C]=O)[C]C([C])([C])[O] 222.125594436 CNP0346806 C13H18O3 57.0697:[C4H7+H]+H+;68.9974:[C3H2O2-H]+;79.0547:[C6H4+2H]+H+;81.0697:[C6H8]+H+;91.0548:[C7H6]+H+;93.0703:[C7H6+2H]+H+;95.0489:[C6H8O-H]+;97.0644:[C6H10O-H]+;98.0682:[C6H10O]+;105.0449:[C7H6O-H]+;105.0699:[C8H7+H]+H+;107.0495:[C7H6O]+H+;111.0444:[C6H7O2]+;119.0501:[C8H7O]+;119.0845:[C9H10]+H+;121.0652:[C8H10O-H]+;123.0789:[C8H12O-H]+;125.0584:[C7H8O2]+H+;133.1:[C10H11+H]+H+;135.0432:[C8H6O2]+H+;135.0805:[C9H10O]+H+;149.0593:[C9H9O2]+;159.1181:[C12H14]+H+;163.1124:[C11H14O]+H+;177.1274:[C12H16O]+H+;178.1298:[C12H16O+H]+H+;190.0981:[C12H13O2]+H+;205.1209:[C13H16O2]+H+ UHFFFAOYSA UJHKVYPPCJBOSG 837.1609707919268 57.0697_282.3;68.9974_178.1;79.0547_156.4;81.0697_282.3;91.0548_202.0;93.0703_238.9;95.0489_169.4;97.0644_260.6;98.0682_97.7;105.0449_215.0;105.0699_149.9;107.0495_738.4;111.0444_119.4;119.0501_108.6;119.0845_238.9;121.0652_145.5;123.0789_102.1;125.0584_136.8;133.1_117.3;135.0432_175.9;135.0805_134.6;149.0593_564.7;159.1181_325.8;163.1124_93.4;177.1274_999.0;178.1298_95.6;190.0981_217.2;205.1209_260.6 28 50 697 697_CNP0346806 0.7692688698587641 0.8793315600097635 InChI=1S/C13H18O3/c1-2-3-4-8-7-11(15)12-9(8)5-6-10(14)13(12)16/h4,10,13-14,16H,2-3,5-7H2,1H3 612.0;1756.0;1408.0;796.0;1408.0;1044.0;1144.0;1244.0;1044.0;1144.0;796.0;1044.0;1439.0;1144.0;1308.0;1256.0;1308.0;1439.0;1044.0;696.0;1308.0;1244.0;972.0;1144.0;696.0;1244.0;696.0;612.0;1056.0;1156.0;708.0;360.0 2 57.0697:[C]([C])[C][C];68.9974:[C]([C]=O)[C][O];79.0547:[C]([C])[C][C]=[C][C];81.0697:[C]([C])[C][C]=[C][C];93.0703:[C]([C])[C][C]=[C][C][C];95.0489:[C]([C])[C]=[C][C][C]=O;97.0644:[C]([C])[C]=[C][C][C]=O;98.0682:[C]([C])[C]=[C][C][C]=O;105.0449:[C]([C])=C1[C]C([C]=[C]1)=O;107.0495:[C]([C])=C1[C]C([C]=[C]1)=O;111.0444:[C]1[C][C]=[C][C]([C]1[O])[O];119.0501:[C]([C])[C]=C1[C]C([C]=[C]1)=O;119.0845:[C]([C])[C][C]=C1[C][C][C]=[C]1;121.0652:[C]([C])[C]=C1[C]C([C]=[C]1)=O;123.0789:[C]([C])[C][C]=[C][C]C([C])=O;125.0584:[C]1[C][C]=C([C]=O)[C]([C]1)[O];129.0533:[C]([C])([C]([C]C([C])=O)[O])[O];133.1:[C]([C])[C][C]=C1[C][C][C]=C1[C];135.0432:[C]([C])=C1[C]C(C(=[C]1)[C][O])=O;135.0805:[C]([C])[C][C]=C1[C]C([C]=[C]1)=O;143.0698:[C]([C])[C]([C]([C]C([C])=O)[O])[O];149.0223:C1(=[C])[C]C(C(=[C]1)[C]([C][O])[O])=O;149.0593:[C]1[C]C=2[C][C]C(C2[C]([C]1)[O])=O;150.0275:C1(=[C])[C]C(C(=[C]1)[C]([C][O])[O])=O;155.0691:[C]1[C][C]=C(C([C])=O)[C]([C]1[O])[O];163.0418:[C]([C])=C1[C]C(C(=[C]1)[C]([C][O])[O])=O;163.1124:[C]([C])[C][C]=C1[C]C([C]=C1[C][C])=O;167.0702:[C]1[C]C=2[C][C]C(C2[C]([C]1[O])[O])=O;177.1274:[C]([C])[C][C]=C([C])C=1[C][C][C][C]([C]1)[O];178.1298:[C]([C])[C][C]=C([C])C=1[C][C][C][C]([C]1)[O];190.0981:[C]([C])[C]=C1[C]C(C2=C1[C][C][C][C]2[O])=O;205.1209:[C]([C])[C][C]=C1[C]C(C2=C1[C][C][C][C]2[O])=O 222.125594436 CNP0090056 C13H18O3 57.0697:[C4H8]+H+;68.9974:[C3H2O2-H]+;79.0547:[C6H8-H]+;81.0697:[C6H10-H]+;93.0703:[C7H10-H]+;95.0489:[C6H7O]+;97.0644:[C6H7O+H]+H+;98.0682:[C6H7O+2H]+H+;105.0449:[C7H5O]+;107.0495:[C7H5O+H]+H+;111.0444:[C6H8O2-H]+;119.0501:[C8H7O]+;119.0845:[C9H10]+H+;121.0652:[C8H7O+H]+H+;123.0789:[C8H10O]+H+;125.0584:[C7H6O2+2H]+H+;129.0533:[C6H8O3]+H+;133.1:[C10H12]+H+;135.0432:[C8H7O2]+;135.0805:[C9H10O]+H+;143.0698:[C7H10O3]+H+;149.0223:[C8H7O3-2H]+;149.0593:[C9H8O2]+H+;150.0275:[C8H7O3-H]+;155.0691:[C8H10O3]+H+;163.0418:[C9H9O3-2H]+;163.1124:[C11H14O]+H+;167.0702:[C9H10O3]+H+;177.1274:[C12H16O]+H+;178.1298:[C12H16O+H]+H+;190.0981:[C12H13O2]+H+;205.1209:[C13H16O2]+H+ UHFFFAOYSA ZTJLHJUAJSSADQ 826.3405890369048 57.0697_282.3;68.9974_178.1;79.0547_156.4;81.0697_282.3;93.0703_238.9;95.0489_169.4;97.0644_260.6;98.0682_97.7;105.0449_215.0;107.0495_738.4;111.0444_119.4;119.0501_108.6;119.0845_238.9;121.0652_145.5;123.0789_102.1;125.0584_136.8;129.0533_143.3;133.1_117.3;135.0432_175.9;135.0805_134.6;143.0698_99.9;149.0223_586.4;149.0593_564.7;150.0275_134.6;155.0691_110.8;163.0418_115.1;163.1124_93.4;167.0702_110.8;177.1274_999.0;178.1298_95.6;190.0981_217.2;205.1209_260.6 32 50 697 697_CNP0090056 0.8529351967340864 0.8778366066626876 InChI=1S/C13H18O3/c1-3-4-5-6-7-11-9-16-13(15)12(11)8-10(2)14/h3-6,10,14H,7-9H2,1-2H3 1408.0;1308.0;348.0;1420.0;960.0;1244.0;1044.0;1044.0;1044.0;1420.0;696.0;1044.0;1244.0;972.0;808.0;896.0;1056.0;796.0;1056.0;448.0;696.0;348.0;1168.0;796.0;696.0;808.0;708.0;708.0;360.0 2 68.9974:[C][C]O[C]=O;79.0547:[C](=[C])[C]=[C][C][C];81.0697:[C]([C])=[C][C]=[C][C];91.0548:[C](=[C])[C]=[C][C][C][C];93.0703:[C]([C])=[C][C]=[C][C][C];95.0489:[C]([C])([C][C]=[C][C])[O];97.0644:[C]([C])([C][C]=[C][C])[O];98.0682:[C]([C])([C][C]=[C][C])[O];105.0699:[C]([C])=[C][C]=[C][C][C]=[C];107.0495:[C](=[C])[C]=[C][C][C][C][O];111.0444:C=1([C])[C]OC(C1[C])=O;119.0845:[C]([C])=[C][C]=[C][C][C]=[C][C];121.0652:[C](=[C])[C][C]=[C][C][C]([C])[O];123.0789:[C]([C])=[C][C]=[C][C][C][C][O];125.0584:[C]([C])[C]C1=[C][C]OC1=O;129.0533:[C]([C]C1=[C][C]OC1=O)[O];133.1:[C]([C])=[C][C]=[C][C]C([C])=[C][C];135.0432:[C](=[C])[C]C=1[C]OC(C1[C])=O;135.0805:[C]([C])=[C][C]=[C][C]C([C][O])=[C];143.0698:[C]([C])([C]C1=[C][C]OC1=O)[O];149.0593:[C](=[C])[C]=[C][C]C=1[C]OC([C]1)=O;155.0691:[C]([C])([C]C1=C([C])[C]OC1=O)[O];159.1181:[C]([C])=[C][C]=[C][C]C([C])=[C][C][C][C];163.1124:[C]([C])=[C][C]=[C][C][C]=[C][C][C]([C])[O];167.0702:[C](=[C])[C]C=1[C]OC(C1[C][C][O])=O;177.1274:[C]([C])=[C][C]=[C][C]C([C])=[C][C][C]([C])[O];178.1298:[C]([C])=[C][C]=[C][C]C([C])=[C][C][C]([C])[O];190.0981:[C](=[C])[C]=[C][C]C=1[C]OC(C1[C][C][C])=O;205.1209:[C]([C])=[C][C]=[C][C]C=1[C]OC(C1[C][C][C])=O 222.125594436 CNP0160087 C13H18O3 68.9974:[C3H2O2-H]+;79.0547:[C6H6]+H+;81.0697:[C6H9]+;91.0548:[C7H8-H]+;93.0703:[C7H9]+;95.0489:[C6H9O-2H]+;97.0644:[C6H9O]+;98.0682:[C6H9O]+H+;105.0699:[C8H9]+;107.0495:[C7H8O-H]+;111.0444:[C6H6O2]+H+;119.0845:[C9H11]+;121.0652:[C8H11O-2H]+;123.0789:[C8H11O]+;125.0584:[C7H7O2+H]+H+;129.0533:[C6H6O3+2H]+H+;133.1:[C10H13]+;135.0432:[C8H8O2-H]+;135.0805:[C9H11O]+;143.0698:[C7H9O3+H]+H+;149.0593:[C9H8O2]+H+;155.0691:[C8H11O3]+;159.1181:[C12H16-H]+;163.1124:[C11H16O-H]+;167.0702:[C9H10O3]+H+;177.1274:[C12H18O-H]+;178.1298:[C12H18O]+;190.0981:[C12H13O2]+H+;205.1209:[C13H16O2]+H+ UHFFFAOYSA KELRJXQJITUJOU 824.9357257457569 68.9974_178.1;79.0547_156.4;81.0697_282.3;91.0548_202.0;93.0703_238.9;95.0489_169.4;97.0644_260.6;98.0682_97.7;105.0699_149.9;107.0495_738.4;111.0444_119.4;119.0845_238.9;121.0652_145.5;123.0789_102.1;125.0584_136.8;129.0533_143.3;133.1_117.3;135.0432_175.9;135.0805_134.6;143.0698_99.9;149.0593_564.7;155.0691_110.8;159.1181_325.8;163.1124_93.4;167.0702_110.8;177.1274_999.0;178.1298_95.6;190.0981_217.2;205.1209_260.6 29 50 697 697_CNP0160087 0.7780041467951153 0.8774249236688327 InChI=1S/C13H18O3/c1-3-4-5-6-7-8-9-11-10(2)12(14)16-13(11)15/h8-9H,3-7H2,1-2H3 348.0;1584.0;1044.0;796.0;1244.0;1044.0;1156.0;1520.0;1256.0;1244.0;1056.0;1156.0;1256.0;1244.0;796.0;1056.0;1156.0;1156.0;1244.0;1068.0;1056.0;796.0;1068.0;448.0;1508.0;796.0;1056.0;448.0;808.0;708.0;1168.0;820.0 2 57.0697:[C]([C])[C][C];68.9974:[C]([C])C(=O)[O];79.0547:[C]([C])=[C][C]=[C][C];81.0697:[C]([C])[C][C][C]=[C];91.0548:[C]([C])[C]=[C][C]=[C][C];93.0703:[C]([C])[C]=[C][C]=[C][C];95.0489:[C](=[C])C(=[C][C])[C]=O;97.0644:[C]([C])[C]=[C][C][C]=O;105.0449:[C]([C])=[C]C(=[C][C])[C]=O;105.0699:[C]([C])[C][C]=[C][C]=[C][C];107.0495:[C]([C])=[C]C(=[C][C])[C]=O;111.0444:[C](=[C])C(=[C][C])C(=O)[O];119.0501:[C]([C])[C]=[C]C(=[C][C])[C]=O;119.0845:[C]([C])[C][C][C]=[C][C]=[C][C];120.9803:[C](=[C])C1=[C]C(=O)OC1=O;121.0652:[C]([C])[C]=[C]C(=[C][C])[C]=O;123.0789:[C]([C])[C]=[C]C(=[C][C])[C]=O;125.0584:[C]([C])=[C]C(=[C][C])C(=O)[O];133.1:[C]([C])[C][C][C][C]=[C][C]=[C][C];135.0432:[C]([C])=[C]C(=C([C])[C]=O)[C]=O;135.0805:[C]([C])[C][C]=[C]C(=[C][C])[C]=O;149.0223:[C]([C])[C]=[C]C1=[C]C(=O)OC1=O;149.0593:[C]([C])[C]=[C]C(=C([C])[C]=O)[C]=O;150.0275:[C]([C])=[C]C1=C([C])C(=O)OC1=O;155.0691:[C]([C])[C][C]=[C][C]C(=O)O[C]=O;163.0418:[C]([C])[C][C]=[C]C1=[C]C(=O)OC1=O;163.1124:[C]([C])[C][C][C][C]=[C]C(=[C][C])[C]=O;167.0702:[C]([C])[C]=[C]C1=C([C])C(=O)OC1=O;177.1274:[C]([C])[C][C][C][C][C]=[C]C(=[C][C])[C]=O;178.1298:[C]([C])[C][C][C][C][C]=[C]C(=[C][C])[C]=O;190.0981:[C]([C])[C][C][C][C]=[C]C(=C([C])[C]=O)[C]=O;205.1209:[C]([C])[C][C][C][C][C]=[C]C(=C([C])[C]=O)[C]=O 222.125594436 CNP0357523 C13H18O3 57.0697:[C4H9]+;68.9974:[C3HO2]+;79.0547:[C6H7]+;81.0697:[C6H10-H]+;91.0548:[C7H9-2H]+;93.0703:[C7H9]+;95.0489:[C6H5O+H]+H+;97.0644:[C6H6O+2H]+H+;105.0449:[C7H7O-2H]+;105.0699:[C8H11-2H]+;107.0495:[C7H7O]+;111.0444:[C6H5O2+H]+H+;119.0501:[C8H9O-2H]+;119.0845:[C9H13-2H]+;120.9803:[C6H2O3-H]+;121.0652:[C8H9O]+;123.0789:[C8H9O+H]+H+;125.0584:[C7H7O2+H]+H+;133.1:[C10H15-2H]+;135.0432:[C8H7O2]+;135.0805:[C9H11O]+;149.0223:[C8H6O3-H]+;149.0593:[C9H9O2]+;150.0275:[C8H7O3-H]+;155.0691:[C8H8O3+2H]+H+;163.0418:[C9H8O3-H]+;163.1124:[C11H15O]+;167.0702:[C9H9O3+H]+H+;177.1274:[C12H18O-H]+;178.1298:[C12H18O]+;190.0981:[C12H15O2-H]+;205.1209:[C13H18O2-H]+ UHFFFAOYSA CHGNHJANWFHRHG 824.5488519166922 57.0697_282.3;68.9974_178.1;79.0547_156.4;81.0697_282.3;91.0548_202.0;93.0703_238.9;95.0489_169.4;97.0644_260.6;105.0449_215.0;105.0699_149.9;107.0495_738.4;111.0444_119.4;119.0501_108.6;119.0845_238.9;120.9803_184.6;121.0652_145.5;123.0789_102.1;125.0584_136.8;133.1_117.3;135.0432_175.9;135.0805_134.6;149.0223_586.4;149.0593_564.7;150.0275_134.6;155.0691_110.8;163.0418_115.1;163.1124_93.4;167.0702_110.8;177.1274_999.0;178.1298_95.6;190.0981_217.2;205.1209_260.6 32 50 697 697_CNP0357523 0.8051450908353069 0.8688661777243913 InChI=1S/C13H18O3/c1-3-4-5-6-11-10(7-8-12(11)14)9-13(15)16-2/h4-5,7-8,10-11H,3,6,9H2,1-2H3 448.0;1256.0;796.0;1244.0;696.0;896.0;1244.0;1160.0;1903.0;796.0;796.0;796.0;1244.0;696.0;896.0;1044.0;1144.0;1091.0;708.0;696.0;1144.0;972.0;908.0;448.0;1172.0;348.0;348.0;1303.0;1439.0;360.0;843.0 2 57.0697:[C]([C])[C]=[C];68.9974:[C][C]C(=O)[O];81.0697:[C]([C])[C]=[C][C][C];93.0703:[C]([C])[C]=[C][C][C][C];95.0489:[C]1=[C][C][C]([C])C1=O;97.0644:[C]1=[C][C][C]([C])C1=O;98.0682:[C]([C])=[C][C][C][C]=O;105.0449:[C]([C])[C]1[C][C]=[C]C1=O;105.0699:[C]([C])[C]=[C][C][C][C][C];107.0495:[C]1=[C][C]([C])[C]([C])C1=O;111.0444:[C]=[C][C][C]C(=O)O[C];119.0501:[C](=[C])[C][C]1[C][C]=[C]C1=O;119.0845:[C]([C])[C]=[C][C][C][C][C]=[C];121.0652:[C](=[C])[C][C]1[C][C]=[C]C1=O;123.0789:[C](=[C])[C][C]1[C][C]=[C]C1=O;125.0584:[C]=[C][C]([C]C(=O)O[C])[C];129.0533:[C]([C]C(=O)O[C])[C][C]=O;133.1:[C]([C])[C]=[C][C][C]1[C][C]=[C][C]1;135.0432:[C]1=[C][C]([C][C]=O)[C]([C])C1=O;135.0805:[C]([C])=[C][C][C]1[C][C]=[C]C1=O;143.0698:[C]([C]C(=O)O[C])[C]([C])[C]=O;149.0593:[C]([C])[C]1[C]([C]=[C]C1=O)[C][C]=O;150.0275:[C]1=[C][C]([C]C(=O)[O])[C]([C])C1=O;155.0691:[C]1=[C][C]([C]C(=O)O[C])[C]C1=O;163.0418:[C]([C])[C]1[C]([C]=[C]C1=O)[C]C(=O)[O];163.1124:[C]([C])[C]=[C][C][C]1[C]([C]=[C]C1=O)[C];167.0702:[C]1=[C][C]([C]C(=O)O[C])[C]([C])C1=O;177.1274:[C]([C])[C]=[C][C][C]1[C]([C]=[C][C]1)[C][C]=O;178.1298:[C]([C])[C]=[C][C][C][C]([C]=[C])[C][C]O[C];190.0981:[C]([C])[C]=[C][C][C]1[C]([C]=[C]C1=O)[C][C]=O;205.1209:[C]([C])[C]=[C][C][C]1[C]([C]=[C][C]1)[C]C(=O)O[C] 222.125594436 CNP0246050 C13H18O3 57.0697:[C4H7+H]+H+;68.9974:[C3H3O2-2H]+;81.0697:[C6H10-H]+;93.0703:[C7H11-2H]+;95.0489:[C6H6O]+H+;97.0644:[C6H6O+2H]+H+;98.0682:[C6H7O+2H]+H+;105.0449:[C7H7O-2H]+;105.0699:[C8H11-2H]+;107.0495:[C7H8O-H]+;111.0444:[C6H8O2-H]+;119.0501:[C8H8O-H]+;119.0845:[C9H13-2H]+;121.0652:[C8H8O]+H+;123.0789:[C8H8O+2H]+H+;125.0584:[C7H9O2]+;129.0533:[C6H7O3+H]+H+;133.1:[C10H13]+;135.0432:[C8H7O2]+;135.0805:[C9H10O]+H+;143.0698:[C7H9O3+H]+H+;149.0593:[C9H8O2]+H+;150.0275:[C8H8O3-2H]+;155.0691:[C8H9O3+H]+H+;163.0418:[C9H9O3-2H]+;163.1124:[C11H15O]+;167.0702:[C9H11O3]+;177.1274:[C12H14O+2H]+H+;178.1298:[C12H18O]+;190.0981:[C12H14O2]+;205.1209:[C13H18O2-H]+ UHFFFAOYSA RRZQRPDFHNQSJD 816.5058798606586 57.0697_282.3;68.9974_178.1;81.0697_282.3;93.0703_238.9;95.0489_169.4;97.0644_260.6;98.0682_97.7;105.0449_215.0;105.0699_149.9;107.0495_738.4;111.0444_119.4;119.0501_108.6;119.0845_238.9;121.0652_145.5;123.0789_102.1;125.0584_136.8;129.0533_143.3;133.1_117.3;135.0432_175.9;135.0805_134.6;143.0698_99.9;149.0593_564.7;150.0275_134.6;155.0691_110.8;163.0418_115.1;163.1124_93.4;167.0702_110.8;177.1274_999.0;178.1298_95.6;190.0981_217.2;205.1209_260.6 31 50 697 697_CNP0246050 0.8422632203942281 0.8492493500090137 InChI=1S/C13H18O3/c1-8-10-7-9(12(15)16)3-5-13(10,2)6-4-11(8)14/h9H,3-7H2,1-2H3,(H,15,16) 1144.0;1492.0;1392.0;1508.0;1308.0;1044.0;1144.0;1392.0;1244.0;1508.0;1044.0;1392.0;1244.0;1144.0;796.0;696.0;1044.0;1144.0;796.0;1244.0;1144.0;1291.0;696.0;1044.0;348.0;448.0;708.0;360.0 2 57.0697:[C]([C])([C])[C];79.0547:[C]([C])=[C][C]([C])[C];81.0697:[C]([C])=[C][C]([C])[C];91.0548:[C]1[C][C][C][C][C]1[C];93.0703:[C]1[C][C][C][C][C]1[C];95.0489:C([C])(=[C][C])C([C])=O;97.0644:C([C])(=[C][C])C([C])=O;98.0682:[C]([C][C]=O)[C]([C])[C];105.0449:[C]1[C]C([C]=[C][C]1[C])=O;105.0699:[C]1[C][C][C][C]C1([C])[C];107.0495:[C]1[C]C([C]=[C][C]1[C])=O;111.0444:[C]([C])=[C][C][C]C(=O)[O];119.0501:[C]1[C]C([C]=C([C])[C]1[C])=O;119.0845:[C]1[C][C][C]C(=[C][C])[C]1[C];121.0652:[C]1[C]C(C([C])=[C][C]1[C])=O;123.0789:[C]1[C]C(C([C])=[C][C]1[C])=O;125.0584:[C]([C])=[C][C][C]([C])C(=O)[O];133.1:[C]1[C][C][C]C(=[C][C])C1([C])[C];135.0805:[C]1[C]C(C([C])=[C]C1([C])[C])=O;149.0593:[C]1[C][C]([C]C(=[C])[C]1[C])C(=O)[O];155.0691:C([C])(=[C][C][C]([C])C(=O)[O])[C]=O;159.1181:[C]1[C][C][C]C2=C([C])[C][C][C]C12[C];163.1124:[C]1[C][C][C]C2=C([C])C([C][C][C]12)=O;167.0702:C([C])(=[C][C][C]([C])C(=O)[O])C([C])=O;177.1274:[C]1[C][C][C]C2=C([C])C([C][C]C12[C])=O;178.1298:[C]1[C][C][C]C2=C([C])C([C][C]C12[C])=O;190.0981:[C]1[C][C]([C]C2=[C]C([C][C]C12[C])=O)[C]=O;205.1209:[C]1[C][C]([C]C2=C([C])C([C][C]C12[C])=O)[C]=O 222.125594436 CNP0243435 C13H18O3 57.0697:[C4H7+H]+H+;79.0547:[C6H8-H]+;81.0697:[C6H8]+H+;91.0548:[C7H9-2H]+;93.0703:[C7H9]+;95.0489:[C6H7O]+;97.0644:[C6H7O+H]+H+;98.0682:[C6H9O]+H+;105.0449:[C7H7O-2H]+;105.0699:[C8H11-2H]+;107.0495:[C7H7O]+;111.0444:[C6H7O2]+;119.0501:[C8H9O-2H]+;119.0845:[C9H12-H]+;121.0652:[C8H10O-H]+;123.0789:[C8H10O]+H+;125.0584:[C7H9O2]+;133.1:[C10H14-H]+;135.0805:[C9H12O-H]+;149.0593:[C9H11O2-2H]+;155.0691:[C8H9O3+H]+H+;159.1181:[C12H17-2H]+;163.1124:[C11H14O]+H+;167.0702:[C9H11O3]+;177.1274:[C12H16O]+H+;178.1298:[C12H16O+H]+H+;190.0981:[C12H13O2]+H+;205.1209:[C13H16O2]+H+ UHFFFAOYSA JVLXBFGSUGABQB 798.071216865985 57.0697_282.3;79.0547_156.4;81.0697_282.3;91.0548_202.0;93.0703_238.9;95.0489_169.4;97.0644_260.6;98.0682_97.7;105.0449_215.0;105.0699_149.9;107.0495_738.4;111.0444_119.4;119.0501_108.6;119.0845_238.9;121.0652_145.5;123.0789_102.1;125.0584_136.8;133.1_117.3;135.0805_134.6;149.0593_564.7;155.0691_110.8;159.1181_325.8;163.1124_93.4;167.0702_110.8;177.1274_999.0;178.1298_95.6;190.0981_217.2;205.1209_260.6 28 50 697 697_CNP0243435 0.9592322050201951 0.8432289107071806 InChI=1S/C13H18O3/c1-5-9(2)6-7-11-10(3)12(15-4)8-13(14)16-11/h6-9H,5H2,1-4H3 348.0;1068.0;1420.0;1320.0;1256.0;1056.0;1056.0;1156.0;1256.0;1256.0;1256.0;972.0;1256.0;1056.0;1056.0;1168.0;1072.0;1332.0;808.0;1420.0;796.0;1068.0;696.0;1508.0;1056.0;448.0;808.0;708.0;360.0;820.0 2 57.0697:[C]([C])[C][C];68.9974:[c][c]c(=O)o;79.0547:[C](=[C][C]([C])[C])[c];81.0697:[C](=[C][C]([C])[C])[c];91.0548:[C](=[C][C][C])[c][c][C];93.0703:[C](=[C][C][C])[c][c][C];95.0489:c([C])([c])c([c])O[C];97.0644:c([C])([c])c([c])O[C];98.0682:c([C])([c])c([c])O[C];105.0699:[C](=[C][C]([C])[C])[c][c][C];107.0495:[C](=[C][C][C])c([c][C])o;111.0444:[c]([C])c([c]c=O)O[C];119.0501:[C](=[C])[c]c([C])c([c])O[C];121.0652:[C](=[C])[c]c([C])c([c])O[C];123.0789:[C](=[C][C]([C])[C])c([c][C])o;125.0584:c([C])([c])c([c]c=O)O[C];129.0533:[c]([C])c([c]c(=O)o)O[C];133.1:[C]([C])[C]([C])[C]=[C][c]c([C])[c];135.0432:[C](=[C])c1c([C])[c][c]c(=O)o1;135.0805:[C](=[C][C][C])[c]c([C])[c]O[C];149.0223:[C](=[C])c1[c]c([c]c(=O)o1)O[C];149.0593:[C](=[C])[c]c([C])c([c]c=O)O[C];150.0275:[C](=[C])c1[c]c([c]c(=O)o1)O[C];155.0691:[C](=[C])c(c([C])[c]O[C])oc=O;163.1124:[C](=[C][C]([C])[C])[c]c([C])c([c])O[C];167.0702:[C](=[C])c1c([C])c([c]c(=O)o1)O[C];177.1274:[C]([C])[C]([C])[C]=[C][c]c([C])c([c])O[C];178.1298:[C]([C])[C]([C])[C]=[C][c]c([C])c([c])O[C];190.0981:[C]([C])[C]([C])[C]=[C]c1c([C])[c][c]c(=O)o1;205.1209:[C]([C])[C]([C])[C]=[C][c]c([C])c([c]c=O)O[C] 222.125594436 CNP0221759 C13H18O3 57.0697:[C4H9]+;68.9974:[C3O2]+H+;79.0547:[C6H8-H]+;81.0697:[C6H8]+H+;91.0548:[C7H9-2H]+;93.0703:[C7H9]+;95.0489:[C6H7O]+;97.0644:[C6H7O+H]+H+;98.0682:[C6H7O+2H]+H+;105.0699:[C8H11-2H]+;107.0495:[C7H9O-2H]+;111.0444:[C6H7O2]+;119.0501:[C8H9O-2H]+;121.0652:[C8H9O]+;123.0789:[C8H11O]+;125.0584:[C7H7O2+H]+H+;129.0533:[C6H7O3+H]+H+;133.1:[C10H13]+;135.0432:[C8H5O2+H]+H+;135.0805:[C9H12O-H]+;149.0223:[C8H6O3-H]+;149.0593:[C9H9O2]+;150.0275:[C8H6O3]+;155.0691:[C8H8O3+2H]+H+;163.1124:[C11H15O]+;167.0702:[C9H9O3+H]+H+;177.1274:[C12H18O-H]+;178.1298:[C12H18O]+;190.0981:[C12H14O2]+;205.1209:[C13H18O2-H]+ UHFFFAOYSA KTXOHEGYWWVREA 792.41358601866 57.0697_282.3;68.9974_178.1;79.0547_156.4;81.0697_282.3;91.0548_202.0;93.0703_238.9;95.0489_169.4;97.0644_260.6;98.0682_97.7;105.0699_149.9;107.0495_738.4;111.0444_119.4;119.0501_108.6;121.0652_145.5;123.0789_102.1;125.0584_136.8;129.0533_143.3;133.1_117.3;135.0432_175.9;135.0805_134.6;149.0223_586.4;149.0593_564.7;150.0275_134.6;155.0691_110.8;163.1124_93.4;167.0702_110.8;177.1274_999.0;178.1298_95.6;190.0981_217.2;205.1209_260.6 30 50 697 697_CNP0221759 0.7334879767083728 0.838553967725198 InChI=1S/C13H18O3/c1-4-5-6-7-11-9(2)13(8-12(11)15)16-10(3)14/h5-6,13H,4,7-8H2,1-3H3 448.0;1244.0;1044.0;960.0;1244.0;1044.0;708.0;908.0;1244.0;1244.0;1903.0;808.0;708.0;1172.0;1256.0;972.0;960.0;708.0;1508.0;1256.0;1172.0;708.0;1060.0;808.0;896.0;448.0;1160.0;360.0;348.0;1539.0;1439.0;1191.0;843.0 2 57.0697:[C]([C])[C]=[C];68.9974:[C]([C])O[C]=O;79.0547:[C](=[C])[C][C]=[C][C];81.0697:[C]([C])[C]=[C][C][C];91.0548:[C]([C])=[C][C][C]=[C][C];93.0703:[C]([C])=[C][C][C]=[C][C];95.0489:C1([C])=[C]C([C][C]1)=O;97.0644:C1([C])=[C]C([C][C]1)=O;98.0682:[C]([C])=C([C])C([C])=O;105.0449:[C](=[C])[C]C(=[C][C])[C]=O;105.0699:[C]([C])[C]=[C][C][C][C][C];107.0495:C1([C])=C([C])C([C][C]1)=O;111.0444:C1([C])=[C]C([C][C]1[O])=O;119.0501:[C]([C])C1=C([C])[C][C]C1=O;119.0845:[C]([C])[C]=[C][C][C]=C([C])[C];121.0652:[C]([C])C1=C([C])[C][C]C1=O;123.0789:[C]([C])[C]=[C][C][C]C([C])=O;125.0584:C1([C])=C([C])C([C][C]1[O])=O;129.0533:C([C])(=O)O[C]([C][C]=O)[C];133.1:[C]([C])[C]=[C][C][C]=C([C])[C][C];135.0432:[C]([C])C1=C([C])[C]([C]C1=O)[O];135.0805:[C](=[C])[C]C1=C([C])[C][C]C1=O;143.0698:[C]([C])[C]([C][C]=O)OC([C])=O;149.0593:[C](=[C])[C]C1=C([C])[C]([C]C1=O)[O];150.0275:C([C])(=O)O[C]1[C]C(C([C])=[C]1)=O;155.0691:C1([C])=[C]C([C][C]1OC([C])=O)=O;163.0418:[C]([C])C1=[C][C]([C]C1=O)OC([C])=O;163.1124:[C]([C])[C]=[C][C]C1=C([C])[C][C]C1=O;167.0702:C1([C])=C([C])C([C][C]1OC([C])=O)=O;177.1274:[C]([C])[C]=[C][C][C]=C([C])[C]([C])O[C][C];178.1298:[C]([C])[C]=[C][C][C]=C([C])[C]([C])O[C][C];190.0981:[C]([C])=[C][C]C1=C([C])[C]([C]C1=O)O[C][C];205.1209:[C]([C])[C]=[C][C]C1=C([C])[C]([C]C1=O)O[C][C] 222.125594436 CNP0154041 C13H18O3 57.0697:[C4H7+H]+H+;68.9974:[C3H3O2-2H]+;79.0547:[C6H7]+;81.0697:[C6H9]+;91.0548:[C7H9-2H]+;93.0703:[C7H9]+;95.0489:[C6H6O]+H+;97.0644:[C6H6O+2H]+H+;98.0682:[C6H7O+2H]+H+;105.0449:[C7H7O-2H]+;105.0699:[C8H11-2H]+;107.0495:[C7H8O-H]+;111.0444:[C6H6O2]+H+;119.0501:[C8H9O-2H]+;119.0845:[C9H13-2H]+;121.0652:[C8H9O]+;123.0789:[C8H11O]+;125.0584:[C7H8O2]+H+;129.0533:[C6H6O3+2H]+H+;133.1:[C10H15-2H]+;135.0432:[C8H9O2-2H]+;135.0805:[C9H10O]+H+;143.0698:[C7H9O3+H]+H+;149.0593:[C9H10O2-H]+;150.0275:[C8H8O3-2H]+;155.0691:[C8H9O3+H]+H+;163.0418:[C9H9O3-2H]+;163.1124:[C11H15O]+;167.0702:[C9H11O3]+;177.1274:[C12H18O-H]+;178.1298:[C12H18O]+;190.0981:[C12H15O2-H]+;205.1209:[C13H18O2-H]+ UHFFFAOYSA TUSNBJKVOWVWDP 788.0203681323344 57.0697_282.3;68.9974_178.1;79.0547_156.4;81.0697_282.3;91.0548_202.0;93.0703_238.9;95.0489_169.4;97.0644_260.6;98.0682_97.7;105.0449_215.0;105.0699_149.9;107.0495_738.4;111.0444_119.4;119.0501_108.6;119.0845_238.9;121.0652_145.5;123.0789_102.1;125.0584_136.8;129.0533_143.3;133.1_117.3;135.0432_175.9;135.0805_134.6;143.0698_99.9;149.0593_564.7;150.0275_134.6;155.0691_110.8;163.0418_115.1;163.1124_93.4;167.0702_110.8;177.1274_999.0;178.1298_95.6;190.0981_217.2;205.1209_260.6 33 50 697 697_CNP0154041 0.7943891141298053 0.8384856910418309 InChI=1S/C13H18O3/c1-4-5-6-11(14)10-7-12(15)9(2)13(8-10)16-3/h7-8,15H,4-6H2,1-3H3 348.0;2167.0;1967.0;2067.0;1572.0;1224.0;1224.0;708.0;2167.0;808.0;1324.0;708.0;808.0;1224.0;896.0;808.0;1584.0;796.0;808.0;696.0;1772.0;796.0;1684.0;448.0;1303.0;1967.0;360.0;360.0 2 57.0697:[C]([C])[C][C];79.0547:[C]([C])[C][C][C][c];81.0697:[C]([C])[C][C][C][c];93.0703:[C]([C])[C][C][C][c][c];95.0489:[C]([C])[C]C([c][c])=O;97.0644:[C]([C])[C][C]C([c])=O;98.0682:[C]([C])[C][C]C([c])=O;105.0449:c1([C])c([c][c][c][c]1)[O];105.0699:[C]([C])[C][C][C]c([c])[c];107.0495:c1([C])c([c][c][c][c]1)[O];111.0444:c([C])(c([c])[O])[c]O[C];119.0501:c1([C])[c][c][c][c]c1O[C];121.0652:c1([C])[c][c][c][c]c1O[C];123.0789:[C]([C])[C][C]C(c([c])[c])=O;125.0584:[c]1[c]c([c]c([c]1)O[C])[O];135.0432:c1([C])c([c]c([c][c]1)[C]=O)[O];135.0805:[C]([C])[C][C]C(c([c])[c][c])=O;149.0223:c1([c]c([c]c([c]1)O[C])[O])[C]=O;149.0593:c1([C])c([c]c([c][c]1)C([C])=O)[O];150.0275:c1([c]c([c]c([c]1)O[C])[O])[C]=O;155.0691:c([c][c][O])([c][c]O[C])C([C])=O;163.0418:c1([c]c([c]c([c]1)O[C])[O])C([C])=O;163.1124:[C]([C])[C][C]C(c([c])[c][c][c][C])=O;167.0702:c1([C])c([c]c([c]c1O[C])[C]=O)[O];177.1274:[C]([C])[C][C][C]c1[c]c(c([C])[c][c]1)[O];178.1298:[C]([C])[C][C][C]c([c])[c]c([c][C])O[C];190.0981:[C]([C])[C][C]C(c1[c]c(c([C])[c][c]1)[O])=O;205.1209:[C]([C])[C][C]C(c1[c][c]c([C])c([c]1)O[C])=O 222.125594436 CNP0317860 C13H18O3 57.0697:[C4H9]+;79.0547:[C6H9-2H]+;81.0697:[C6H9]+;93.0703:[C7H10-H]+;95.0489:[C6H7O]+;97.0644:[C6H9O]+;98.0682:[C6H9O]+H+;105.0449:[C7H5O]+;105.0699:[C8H11-2H]+;107.0495:[C7H5O+H]+H+;111.0444:[C6H8O2-H]+;119.0501:[C8H7O]+;121.0652:[C8H7O+H]+H+;123.0789:[C8H11O]+;125.0584:[C7H6O2+2H]+H+;135.0432:[C8H5O2+H]+H+;135.0805:[C9H10O]+H+;149.0223:[C8H6O3-H]+;149.0593:[C9H7O2+H]+H+;150.0275:[C8H6O3]+;155.0691:[C8H8O3+2H]+H+;163.0418:[C9H8O3-H]+;163.1124:[C11H13O+H]+H+;167.0702:[C9H9O3+H]+H+;177.1274:[C12H14O+2H]+H+;178.1298:[C12H17O]+H+;190.0981:[C12H14O2]+;205.1209:[C13H16O2]+H+ UHFFFAOYSA RBQBHFRDEHYTSY 787.9562059922306 57.0697_282.3;79.0547_156.4;81.0697_282.3;93.0703_238.9;95.0489_169.4;97.0644_260.6;98.0682_97.7;105.0449_215.0;105.0699_149.9;107.0495_738.4;111.0444_119.4;119.0501_108.6;121.0652_145.5;123.0789_102.1;125.0584_136.8;135.0432_175.9;135.0805_134.6;149.0223_586.4;149.0593_564.7;150.0275_134.6;155.0691_110.8;163.0418_115.1;163.1124_93.4;167.0702_110.8;177.1274_999.0;178.1298_95.6;190.0981_217.2;205.1209_260.6 28 50 697 697_CNP0317860 0.7510713501761314 0.8373628643177644 InChI=1S/C13H18O3/c1-5-6-7-9(2)11-8-12(15-4)10(3)13(14)16-11/h7-8H,5-6H2,1-4H3 612.0;1044.0;1056.0;1156.0;1256.0;1056.0;1056.0;1156.0;1256.0;1256.0;972.0;1332.0;1420.0;808.0;1144.0;1072.0;972.0;1056.0;1160.0;808.0;1060.0;1508.0;796.0;1056.0;612.0;808.0;708.0;360.0;820.0 2 57.0697:[C]([C])[C][C];68.9974:[c]([c])oc=O;79.0547:[C]([C])=C([C])[c][c];81.0697:[C]([C])=C([C])[c][c];91.0548:[C]([C])[C]=C([C])[c][c];93.0703:[C]([C])[C]=C([C])[c][c];95.0489:[C]([C])=C([C])c([c])o;97.0644:[C]([C])=C([C])c([c])o;98.0682:[C]([C])=C([C])c([c])o;107.0495:[C]([C])[C]=C([C])c([c])o;111.0444:c([C])(c([c])O[C])c=O;119.0845:[C]([C])[C][C]=C([C])[c][c][c];121.0652:[C]([C])=C([C])[c][c][c]O[C];123.0789:[C]([C])[C][C]=C([C])c([c])o;125.0584:[C]([C])=C([C])c([c])oc=O;129.0533:c([C])(c([c])O[C])c(=O)o;135.0432:[C]([C])c1[c][c]c([C])c(=O)o1;135.0805:C([C])(=[C])[c][c]c([c][C])O[C];149.0223:c1([C])c([c]c([C])oc1=O)O[C];149.0593:C([C])(=[C])c1[c][c]c([C])c(=O)o1;150.0275:c1([C])c([c]c([C])oc1=O)O[C];155.0691:C([C])(=[C])c([c][c]O[C])oc=O;163.0418:[C](=[C])c1[c]c(c([C])c(=O)o1)O[C];163.1124:[C]([C])[C]=C([C])[c][c]c([c][C])O[C];167.0702:[C]([C])c1[c]c(c([C])c(=O)o1)O[C];177.1274:[C]([C])[C][C]=C([C])[c][c]c([c][C])O[C];178.1298:[C]([C])[C][C]=C([C])[c][c]c([c][C])O[C];190.0981:[C]([C])[C][C]=C([C])c1[c][c]c([C])c(=O)o1;205.1209:[C]([C])[C][C]=C([C])[c][c]c(c([C])c=O)O[C] 222.125594436 CNP0104190 C13H18O3 57.0697:[C4H8]+H+;68.9974:[C3HO2]+;79.0547:[C6H7]+;81.0697:[C6H7+H]+H+;91.0548:[C7H9-2H]+;93.0703:[C7H9]+;95.0489:[C6H7O]+;97.0644:[C6H7O+H]+H+;98.0682:[C6H7O+2H]+H+;107.0495:[C7H9O-2H]+;111.0444:[C6H7O2]+;119.0845:[C9H11]+;121.0652:[C8H10O-H]+;123.0789:[C8H12O-H]+;125.0584:[C7H7O2+H]+H+;129.0533:[C6H7O3+H]+H+;135.0432:[C8H6O2]+H+;135.0805:[C9H11O]+;149.0223:[C8H7O3-2H]+;149.0593:[C9H7O2+H]+H+;150.0275:[C8H7O3-H]+;155.0691:[C8H8O3+2H]+H+;163.0418:[C9H8O3-H]+;163.1124:[C11H15O]+;167.0702:[C9H10O3]+H+;177.1274:[C12H18O-H]+;178.1298:[C12H18O]+;190.0981:[C12H14O2]+;205.1209:[C13H18O2-H]+ UHFFFAOYSA KGMMJESOAYRZIK 786.901043936474 57.0697_282.3;68.9974_178.1;79.0547_156.4;81.0697_282.3;91.0548_202.0;93.0703_238.9;95.0489_169.4;97.0644_260.6;98.0682_97.7;107.0495_738.4;111.0444_119.4;119.0845_238.9;121.0652_145.5;123.0789_102.1;125.0584_136.8;129.0533_143.3;135.0432_175.9;135.0805_134.6;149.0223_586.4;149.0593_564.7;150.0275_134.6;155.0691_110.8;163.0418_115.1;163.1124_93.4;167.0702_110.8;177.1274_999.0;178.1298_95.6;190.0981_217.2;205.1209_260.6 29 50 697 697_CNP0104190 0.7324891258794588 0.8354226297064136 InChI=1S/C13H18O3/c1-8(2)6-9(3)11-7-12(15-5)10(4)13(14)16-11/h6-8H,1-5H3 612.0;1044.0;1420.0;1320.0;1256.0;1056.0;1056.0;1156.0;1256.0;1256.0;972.0;1332.0;1420.0;808.0;1168.0;1072.0;972.0;1056.0;1160.0;808.0;1060.0;1508.0;796.0;1056.0;612.0;808.0;708.0;360.0;820.0 2 57.0697:[C]([C])([C])[C];68.9974:[c]([c])oc=O;79.0547:[C]([C])[C]=C([C])[c];81.0697:[C]([C])[C]=C([C])[c];91.0548:[C]([C])[C]=C([C])[c][c];93.0703:[C]([C])[C]=C([C])[c][c];95.0489:[c]([C])c([c][c])O[C];97.0644:[c]([C])c([c][c])O[C];98.0682:[c]([C])c([c][c])O[C];107.0495:[C]([C])[C]=C([C])c([c])o;111.0444:c([C])(c([c])O[C])c=O;119.0845:[C]([C])([C])[C]=C([C])[c][c][c];121.0652:[C]([C])[c][c]c([c][C])O[C];123.0789:[C]([C])([C])[C]=C([C])c([c])o;125.0584:c([C])(c([c][c])O[C])c=O;129.0533:c([C])(c([c])O[C])c(=O)o;135.0432:[C]([C])c1[c][c]c([C])c(=O)o1;135.0805:C([C])(=[C])[c][c]c([c][C])O[C];149.0223:c1([C])c([c]c([C])oc1=O)O[C];149.0593:C([C])(=[C])c1[c][c]c([C])c(=O)o1;150.0275:c1([C])c([c]c([C])oc1=O)O[C];155.0691:C([C])(=[C])c([c][c]O[C])oc=O;163.0418:[C](=[C])c1[c]c(c([C])c(=O)o1)O[C];163.1124:[C]([C])[C]=C([C])[c][c]c([c][C])O[C];167.0702:[C]([C])c1[c]c(c([C])c(=O)o1)O[C];177.1274:[C]([C])([C])[C]=C([C])[c][c]c([c][C])O[C];178.1298:[C]([C])([C])[C]=C([C])[c][c]c([c][C])O[C];190.0981:[C]([C])([C])[C]=C([C])c1[c][c]c([C])c(=O)o1;205.1209:[C]([C])([C])[C]=C([C])[c][c]c(c([C])c=O)O[C] 222.125594436 CNP0211128 C13H18O3 57.0697:[C4H8]+H+;68.9974:[C3HO2]+;79.0547:[C6H8-H]+;81.0697:[C6H8]+H+;91.0548:[C7H9-2H]+;93.0703:[C7H9]+;95.0489:[C6H7O]+;97.0644:[C6H7O+H]+H+;98.0682:[C6H7O+2H]+H+;107.0495:[C7H9O-2H]+;111.0444:[C6H7O2]+;119.0845:[C9H11]+;121.0652:[C8H10O-H]+;123.0789:[C8H12O-H]+;125.0584:[C7H7O2+H]+H+;129.0533:[C6H7O3+H]+H+;135.0432:[C8H6O2]+H+;135.0805:[C9H11O]+;149.0223:[C8H7O3-2H]+;149.0593:[C9H7O2+H]+H+;150.0275:[C8H7O3-H]+;155.0691:[C8H8O3+2H]+H+;163.0418:[C9H8O3-H]+;163.1124:[C11H15O]+;167.0702:[C9H10O3]+H+;177.1274:[C12H18O-H]+;178.1298:[C12H18O]+;190.0981:[C12H14O2]+;205.1209:[C13H18O2-H]+ UHFFFAOYSA KOQRMAQGZJRISQ 785.0777332712732 57.0697_282.3;68.9974_178.1;79.0547_156.4;81.0697_282.3;91.0548_202.0;93.0703_238.9;95.0489_169.4;97.0644_260.6;98.0682_97.7;107.0495_738.4;111.0444_119.4;119.0845_238.9;121.0652_145.5;123.0789_102.1;125.0584_136.8;129.0533_143.3;135.0432_175.9;135.0805_134.6;149.0223_586.4;149.0593_564.7;150.0275_134.6;155.0691_110.8;163.0418_115.1;163.1124_93.4;167.0702_110.8;177.1274_999.0;178.1298_95.6;190.0981_217.2;205.1209_260.6 29 50 697 697_CNP0211128 0.7299619156882219 0.8353036497837546 InChI=1S/C13H18O3/c1-2-3-6-10-9-13(12(15)11(10)14)7-4-5-8-16-13/h6,11-12,14-15H,4-5,7-9H2,1H3 708.0;696.0;1516.0;1156.0;696.0;796.0;696.0;1056.0;796.0;1056.0;1056.0;1156.0;1044.0;696.0;1156.0;1056.0;1392.0;796.0;1256.0;808.0;1156.0;1044.0;1244.0;696.0;708.0;1416.0;1516.0;708.0;360.0 2 57.0697:[C]([C][C])[C];79.0547:C([C])#C[C]=[C][C];81.0697:[C]([C][C][C][C])[C];91.0548:C([C])#C[C]=C([C])[C];95.0489:C([C])#C[C]=[C][C][O];97.0644:[C]1[C][C][C]([C])O[C]1;98.0682:[C]1[C][C][C]([C])O[C]1;105.0449:C([C])#C[C]=[C][C][C][O];107.0495:C([C])#C[C]=C([C])[C][O];111.0444:C1(=[C])[C][C][C]([C]1[O])[O];119.0501:C([C])#C[C]=C([C])[C][C][O];121.0652:C([C])#C[C]=C([C])[C][C][O];123.0789:[C]1[C][C][C]([C][C]=[C])O[C]1;125.0584:C([C])#C[C]=[C][C]([C][O])[O];129.0533:C1(=[C])[C][C]([C]([C]1[O])[O])[O];135.0432:C(#[C])[C]=C1[C][C][C]([C]1[O])[O];135.0805:C([C])#C[C]=[C][C][C]([C])O[C];143.0698:[C]1[C][C][C]([C]([C][O])[O])O[C]1;149.0223:C(#[C])[C]=C1[C][C]([C]([C]1[O])[O])[O];149.0593:C([C])#C[C]=C1[C][C][C]([C]1[O])[O];150.0275:C(#[C])[C]=C1[C][C]([C]([C]1[O])[O])[O];155.0691:C1(=[C])[C]C([C])([C]([C]1[O])[O])O[C];163.0418:C(#[C])[C]=C1[C][C]([C]([C]1[O])[O])O[C];163.1124:C([C])#C[C]=[C][C][C]1[C][C][C][C]O1;167.0702:C([C])#C[C]=C1[C][C]([C]([C]1[O])[O])[O];177.1274:C([C])#C[C]=[C][C][C]([C][C][C][C])[C][O];178.1298:C([C])#C[C]=[C][C][C]([C][C][C][C])[C][O];190.0981:C(#[C])[C]=C1[C]C2([C][C][C][C]O2)[C]([C]1)[O];205.1209:C([C])#C[C]=C1[C]C2([C][C][C][C]O2)[C]([C]1)[O] 222.125594436 CNP0196318 C13H18O3 57.0697:[C4H8]+H+;79.0547:[C6H6]+H+;81.0697:[C6H10-H]+;91.0548:[C7H5+H]+H+;95.0489:[C6H6O]+H+;97.0644:[C6H10O-H]+;98.0682:[C6H10O]+;105.0449:[C7H5O]+;107.0495:[C7H8O-H]+;111.0444:[C6H7O2]+;119.0501:[C8H7O]+;121.0652:[C8H7O+H]+H+;123.0789:[C8H11O]+;125.0584:[C7H8O2]+H+;129.0533:[C6H7O3+H]+H+;135.0432:[C8H7O2]+;135.0805:[C9H10O]+H+;143.0698:[C7H12O3-H]+;149.0223:[C8H7O3-2H]+;149.0593:[C9H10O2-H]+;150.0275:[C8H7O3-H]+;155.0691:[C8H11O3]+;163.0418:[C9H9O3-2H]+;163.1124:[C11H14O]+H+;167.0702:[C9H10O3]+H+;177.1274:[C12H16O]+H+;178.1298:[C12H16O+H]+H+;190.0981:[C12H13O2]+H+;205.1209:[C13H16O2]+H+ UHFFFAOYSA RZEXIMRXKVYRLP 784.9659234104143 57.0697_282.3;79.0547_156.4;81.0697_282.3;91.0548_202.0;95.0489_169.4;97.0644_260.6;98.0682_97.7;105.0449_215.0;107.0495_738.4;111.0444_119.4;119.0501_108.6;121.0652_145.5;123.0789_102.1;125.0584_136.8;129.0533_143.3;135.0432_175.9;135.0805_134.6;143.0698_99.9;149.0223_586.4;149.0593_564.7;150.0275_134.6;155.0691_110.8;163.0418_115.1;163.1124_93.4;167.0702_110.8;177.1274_999.0;178.1298_95.6;190.0981_217.2;205.1209_260.6 29 50 697 697_CNP0196318 0.761840274294109 0.8272840899653827 InChI=1S/C13H18O3/c1-10(8-14)3-2-4-11-5-6-12-13(7-11)16-9-15-12/h5-7,10,14H,2-4,8-9H2,1H3 796.0;1324.0;1572.0;908.0;1168.0;1572.0;2044.0;1672.0;1572.0;1068.0;1168.0;1168.0;1324.0;1068.0;1168.0;1168.0;1672.0;1672.0;1684.0;348.0;1168.0;348.0;1080.0;1168.0;720.0;820.0;348.0;360.0 2 57.0697:[C]([C])[C][C];68.9974:[c]1[c]O[C]O1;79.0547:[C]([C])c([c][c])[c];81.0697:[C]([C][C])[C]([C])[C];91.0548:[c]1[c]c([C])[c][c][c]1;93.0703:[C][C][C]c([c][c])[c];95.0489:[c]([c])[c]c([c])O[C];97.0644:[C]([C][C][c])[C][C][O];98.0682:[C]([C][C][c])[C][C][O];105.0449:[c]1[c]c([C])[c][c]c1[O];105.0699:[C]([C])c1[c][c][c][c][c]1;107.0495:[c]1[c]c([C])[c][c]c1[O];111.0444:[c]([c])c1c([c])O[C]O1;119.0501:[C]([C])c1[c][c]c([c][c]1)[O];119.0845:[C][C][C]c1[c][c][c][c][c]1;121.0652:[C]([C])c1[c][c]c([c][c]1)[O];123.0789:[C]([C][C][c][c][c])[C][C][O];125.0584:[C]([C])[c][c]c1[c]O[C]O1;133.1:[C]([C][C]c([c][c])[c])[C]([C])[C];135.0432:[c]1[c]c([C])[c]c2c1O[C]O2;135.0805:[C]([C])c1[c][c][c]c([c]1)O[C];149.0593:[C]([C])c1[c][c]c2c([c]1)O[C]O2;159.1181:[C]([C][C]c1[c][c][c][c][c]1)[C]([C])[C];163.1124:[C]([C][C]c1[c][c][c][c][c]1)[C][C][O];177.1274:[C]([C][C]c1[c][c][c][c][c]1)[C]([C])[C][O];178.1298:[C]([C][C]c1[c][c][c][c][c]1)[C]([C])[C][O];190.0981:[C]([C][C]c1[c][c]c2c([c]1)O[C]O2)[C][C];205.1209:[C]([C][C]c1[c][c]c2c([c]1)O[C]O2)[C]([C])[C] 222.125594436 CNP0384415 C13H18O3 57.0697:[C4H7+H]+H+;68.9974:[C3H2O2-H]+;79.0547:[C6H7]+;81.0697:[C6H11-2H]+;91.0548:[C7H5+H]+H+;93.0703:[C7H9]+;95.0489:[C6H5O+H]+H+;97.0644:[C6H10O-H]+;98.0682:[C6H10O]+;105.0449:[C7H5O]+;105.0699:[C8H7+H]+H+;107.0495:[C7H5O+H]+H+;111.0444:[C6H5O2+H]+H+;119.0501:[C8H7O]+;119.0845:[C9H9+H]+H+;121.0652:[C8H7O+H]+H+;123.0789:[C8H12O-H]+;125.0584:[C7H7O2+H]+H+;133.1:[C10H14-H]+;135.0432:[C8H7O2]+;135.0805:[C9H9O+H]+H+;149.0593:[C9H9O2]+;159.1181:[C12H15]+;163.1124:[C11H13O+H]+H+;177.1274:[C12H16O]+H+;178.1298:[C12H16O+H]+H+;190.0981:[C12H14O2]+;205.1209:[C13H16O2]+H+ UHFFFAOYSA XTZCUMHDZXLQOU 777.4296446214936 57.0697_282.3;68.9974_178.1;79.0547_156.4;81.0697_282.3;91.0548_202.0;93.0703_238.9;95.0489_169.4;97.0644_260.6;98.0682_97.7;105.0449_215.0;105.0699_149.9;107.0495_738.4;111.0444_119.4;119.0501_108.6;119.0845_238.9;121.0652_145.5;123.0789_102.1;125.0584_136.8;133.1_117.3;135.0432_175.9;135.0805_134.6;149.0593_564.7;159.1181_325.8;163.1124_93.4;177.1274_999.0;178.1298_95.6;190.0981_217.2;205.1209_260.6 28 50 697 697_CNP0384415 0.7371254372307677 0.8269078319782868 InChI=1S/C13H18O3/c1-9(2)4-5-11-6-10(8-14)7-12(16-3)13(11)15/h4,6-7,14-15H,5,8H2,1-3H3 448.0;1684.0;1572.0;1224.0;1684.0;1324.0;1572.0;1672.0;1772.0;1572.0;1672.0;1324.0;1784.0;1572.0;1584.0;1224.0;896.0;1224.0;1584.0;696.0;1572.0;1324.0;708.0;908.0;448.0;1172.0;1572.0;348.0;1684.0;1784.0;348.0;360.0 2 57.0697:C([C])([C])=[C];68.9974:c([c])([c][O])[O];79.0547:[C]([C]=[C][C])[c][c];81.0697:[C]([C]=C([C])[C])[c];91.0548:[C]([C]=C([C])[C])[c][c];93.0703:[C]([C]=C([C])[C])[c][c];95.0489:c([c][c][C])([c])[C][O];97.0644:c([c][c][C])([c])[C][O];98.0682:c([c][c][C])([c])[C][O];105.0699:[C]([C]=C([C])[C])[c][c][c];107.0495:[C]([C]=[C][C])c([c])[c][O];111.0444:c([c])([c][c]O[C])[C][O];119.0501:[C]([C]=C([C])[C])[c]c([c])[O];119.0845:[C]([C]=C([C])[C])[c][c][c][c];121.0652:[C]([C]=C([C])[C])[c]c([c])[O];123.0789:[C]([C]=C([C])[C])c([c])[c][O];125.0584:[c]1[c][c]c(c([c]1)O[C])[O];129.0533:[c]([c]c([c][O])O[C])[C][O];133.1:[C]([C]=C([C])[C])[c][c]c([c])[C];135.0432:[c]1[c]c([C])c(c([c]1)O[C])[O];135.0805:[C]([C]=[C][C])[c][c]c([c])[C][O];143.0698:c([c])([c]c([c][O])O[C])[C][O];149.0593:c1([c]c([C])c(c([c]1)O[C])[O])[C];150.0275:c1([c]c([C])c(c([c]1)[O])[O])[C][O];155.0691:c1([c][c]c(c([c]1)O[C])[O])[C][O];163.0418:[C]([C])c1[c]c([c]c(c1[O])[O])[C][O];163.1124:[C]([C]=C([C])[C])[c][c][c][c][c]O[C];167.0702:c1([c]c([C])c(c([c]1)O[C])[O])[C][O];177.1274:[C]([C]=C([C])[C])[c][c]c([c][c]O[C])[C];178.1298:[C]([C]=C([C])[C])[c][c]c([c][c]O[C])[C];190.0981:[C]([C]=C([C])[C])c1[c][c][c]c(c1[O])O[C];205.1209:[C]([C]=C([C])[C])c1[c]c([c]c(c1[O])O[C])[C] 222.125594436 CNP0301293 C13H18O3 57.0697:[C4H7+H]+H+;68.9974:[C3H2O2-H]+;79.0547:[C6H7]+;81.0697:[C6H9]+;91.0548:[C7H8-H]+;93.0703:[C7H10-H]+;95.0489:[C6H7O]+;97.0644:[C6H7O+H]+H+;98.0682:[C6H7O+2H]+H+;105.0699:[C8H9]+;107.0495:[C7H8O-H]+;111.0444:[C6H8O2-H]+;119.0501:[C8H9O-2H]+;119.0845:[C9H11]+;121.0652:[C8H9O]+;123.0789:[C8H11O]+;125.0584:[C7H6O2+2H]+H+;129.0533:[C6H8O3]+H+;133.1:[C10H12]+H+;135.0432:[C8H7O2]+;135.0805:[C9H11O]+;143.0698:[C7H9O3+H]+H+;149.0593:[C9H9O2]+;150.0275:[C8H8O3-2H]+;155.0691:[C8H9O3+H]+H+;163.0418:[C9H9O3-2H]+;163.1124:[C11H14O]+H+;167.0702:[C9H11O3]+;177.1274:[C12H15O+H]+H+;178.1298:[C12H15O+2H]+H+;190.0981:[C12H14O2]+;205.1209:[C13H16O2]+H+ UHFFFAOYSA GFQUNFKNQCUGEQ 777.076060989532 57.0697_282.3;68.9974_178.1;79.0547_156.4;81.0697_282.3;91.0548_202.0;93.0703_238.9;95.0489_169.4;97.0644_260.6;98.0682_97.7;105.0699_149.9;107.0495_738.4;111.0444_119.4;119.0501_108.6;119.0845_238.9;121.0652_145.5;123.0789_102.1;125.0584_136.8;129.0533_143.3;133.1_117.3;135.0432_175.9;135.0805_134.6;143.0698_99.9;149.0593_564.7;150.0275_134.6;155.0691_110.8;163.0418_115.1;163.1124_93.4;167.0702_110.8;177.1274_999.0;178.1298_95.6;190.0981_217.2;205.1209_260.6 32 50 697 697_CNP0301293 0.7303952837483438 0.8236987855821827 InChI=1S/C13H18O3/c1-9(2)12-6-5-11(7-13(12)15-4)8-16-10(3)14/h5-7,9H,8H2,1-4H3 1324.0;1672.0;1584.0;1224.0;1684.0;1572.0;1572.0;1324.0;1224.0;796.0;1584.0;696.0;1224.0;808.0;808.0;708.0;908.0;1224.0;1772.0;720.0;808.0;696.0;1324.0;808.0;1772.0;1224.0;796.0;360.0;896.0;1303.0;360.0;843.0 2 57.0697:[C]([C])([C])[c];68.9974:[c][C]O[C]=O;79.0547:[C]([C])([C])c([c])[c];81.0697:[c]([c])[c][C]([C])[C];91.0548:[C]([C])([C])c([c])[c][c];93.0703:[c]([c][c])[c][C]([C])[C];95.0489:[c][c][c][c][c]O[C];97.0644:[C]([C])([C])[c][c]O[C];98.0682:[C]([C])([C])[c][c]O[C];105.0449:[c]1[c][c][c]c([c]1)O[C];105.0699:[c]([c])c([C]([C])[C])[c][c];107.0495:[c]1[c][c][c]c([c]1)O[C];111.0444:C([C])(=O)O[C]c([c])[c];119.0501:[c]1[c]c([c]c([c]1)O[C])[C];119.0845:[c]1[c][c][c][c]c1[C]([C])[C];121.0652:[c]1[c]c([c]c([c]1)O[C])[C];123.0789:[c]1[c]c([c]c([c]1)O[C])[C];125.0584:[c][c]c([c])[C]OC([C])=O;129.0533:[c]([c][c]O[C])[C]O[C]=O;133.1:[c]1[c]c([c][c]c1[C]([C])[C])[C];135.0432:[c]1[c]c([c]c([c]1)O[C])[C][O];135.0805:[c]1[c][c][c]c(c1[C][C])O[C];143.0698:C([C])(=O)O[C][c][c][c]O[C];149.0593:[c]1[c]c([c][c][c]1)[C]OC([C])=O;150.0275:[c][c]c([c][c]O[C])[C]O[C]=O;155.0691:C([C])(=O)O[C]c([c])[c][c]O[C];163.0418:[c]1[c]c([c]c([c]1)O[C])[C]O[C]=O;163.1124:[c]1[c]c([c]c(c1[C]([C])[C])O[C])[C];167.0702:[c]1[c]c([c]c([c]1)O[C])[C]O[C]=O;177.1274:[c]1[c]c([c][c]c1[C]([C])[C])[C]O[C][C];190.0981:[c]1[c]c([c][c]c1[C]([C])[C])[C]OC([C])=O;205.1209:[c]1[c]c([c]c(c1[C]([C])[C])O[C])[C]O[C][C] 222.125594436 CNP0154899 C13H18O3 57.0697:[C4H7+H]+H+;68.9974:[C3H2O2-H]+;79.0547:[C6H7]+;81.0697:[C6H9]+;91.0548:[C7H8-H]+;93.0703:[C7H9]+;95.0489:[C6H6O]+H+;97.0644:[C6H10O-H]+;98.0682:[C6H10O]+;105.0449:[C7H6O-H]+;105.0699:[C8H9]+;107.0495:[C7H6O]+H+;111.0444:[C6H7O2]+;119.0501:[C8H8O-H]+;119.0845:[C9H9+H]+H+;121.0652:[C8H8O]+H+;123.0789:[C8H8O+2H]+H+;125.0584:[C7H8O2]+H+;129.0533:[C6H6O3+2H]+H+;133.1:[C10H12]+H+;135.0432:[C8H8O2-H]+;135.0805:[C9H10O]+H+;143.0698:[C7H9O3+H]+H+;149.0593:[C9H7O2+H]+H+;150.0275:[C8H8O3-2H]+;155.0691:[C8H10O3]+H+;163.0418:[C9H8O3-H]+;163.1124:[C11H15O]+;167.0702:[C9H8O3+2H]+H+;177.1274:[C12H14O+2H]+H+;190.0981:[C12H14O2]+;205.1209:[C13H18O2-H]+ UHFFFAOYSA IWJQQZMMUFFRPH 774.0604006745833 57.0697_282.3;68.9974_178.1;79.0547_156.4;81.0697_282.3;91.0548_202.0;93.0703_238.9;95.0489_169.4;97.0644_260.6;98.0682_97.7;105.0449_215.0;105.0699_149.9;107.0495_738.4;111.0444_119.4;119.0501_108.6;119.0845_238.9;121.0652_145.5;123.0789_102.1;125.0584_136.8;129.0533_143.3;133.1_117.3;135.0432_175.9;135.0805_134.6;143.0698_99.9;149.0593_564.7;150.0275_134.6;155.0691_110.8;163.0418_115.1;163.1124_93.4;167.0702_110.8;177.1274_999.0;190.0981_217.2;205.1209_260.6 32 50 697 697_CNP0154899 0.7272846167485417 0.8230008885663775 InChI=1S/C13H18O3/c1-8-9(2)15-10(3)16-13(8)11-6-4-5-7-12(11)14/h4-10,13-14H,1-3H3 708.0;2032.0;2032.0;1944.0;1268.0;2044.0;448.0;1944.0;1944.0;808.0;2144.0;708.0;1932.0;1056.0;1268.0;1156.0;1944.0;1672.0;2032.0;1944.0;1056.0;708.0;1944.0;1256.0;808.0;1156.0;1572.0;720.0;708.0;1944.0;1944.0;708.0;360.0 2 57.0697:[C]([C])[C][C];68.9974:[c]([c][C][O])[O];79.0547:[c]([c][c][c][C])[c];81.0697:[C]([C])([C][C])[C][c];91.0548:[c]1[c][c]c([c][c]1)[C];93.0703:[C]([C])([C][C])[C][c][c];95.0489:[c]1[c][c][c]c([c]1)[O];97.0644:[C]([C])([C][C])[C]([c])[O];98.0682:[C]([C])([C][C])[C]([c])[O];105.0449:[c]1[c][c]c(c([c]1)[O])[C];105.0699:[c]([c])[c][C][C]([C])[C][C];107.0495:[c]1[c][c]c(c([c]1)[O])[C];111.0444:[c]([c])[c][C]O[C]([C])[O];119.0501:[c]1[c][c]c(c([c]1)[O])[C][C];119.0845:[c]1[c][c]c([c][c]1)[C][C][C];121.0652:[c]1[c][c]c(c([c]1)[O])[C][C];123.0789:[c]([c])[c][C]([C]([C])[C][C])[O];125.0584:[C]1([C])[C][C]([c])O[C]([C])O1;129.0533:[C]([C])([O])O[C]c([c])[c][O];133.1:[c]([c][c][c][C][C]([C])[C][C])[c];135.0432:[c]1[c][c]c(c([c]1)[O])[C]([C])[O];135.0805:[c]1[c][c]c(c([c]1)[O])[C][C][C];143.0698:[C]([C])([C]([C])[O])[C]([c][c][O])[O];149.0223:[c]1[c][c]c(c([c]1)[O])[C]O[C][O];149.0593:[c]1[c][c]c(c([c]1)[O])[C]([C][C])[O];150.0275:[c]1[c][c]c(c([c]1)[O])[C]O[C][O];155.0691:[C]1([C])[C][C]([c][c][O])O[C]([C])O1;163.1124:[c]1[c][c]c(c([c]1)[O])[C][C]([C])[C][C];167.0702:[c]1[c][c]c(c([c]1)[O])[C]O[C]([C])[O];177.1274:[c]([c][c][c][C]([C]([C])[C][C])O[C][C])[c];178.1298:[c]([c][c][c][C]([C]([C])[C][C])O[C][C])[c];190.0981:[c]1[c][c]c([c][c]1)[C]2[C][C]([C])O[C]([C])O2;205.1209:[c]1[c][c]c([c][c]1)[C]2[C]([C])[C]([C])O[C]([C])O2 222.125594436 CNP0219720 C13H18O3 57.0697:[C4H8]+H+;68.9974:[C3H2O2-H]+;79.0547:[C6H5+H]+H+;81.0697:[C6H9]+;91.0548:[C7H4+2H]+H+;93.0703:[C7H10-H]+;95.0489:[C6H5O+H]+H+;97.0644:[C6H9O]+;98.0682:[C6H9O]+H+;105.0449:[C7H6O-H]+;105.0699:[C8H11-2H]+;107.0495:[C7H6O]+H+;111.0444:[C6H7O2]+;119.0501:[C8H7O]+;119.0845:[C9H8+2H]+H+;121.0652:[C8H7O+H]+H+;123.0789:[C8H11O]+;125.0584:[C7H10O2-H]+;129.0533:[C6H7O3+H]+H+;133.1:[C10H13]+;135.0432:[C8H7O2]+;135.0805:[C9H10O]+H+;143.0698:[C7H10O3]+H+;149.0223:[C8H7O3-2H]+;149.0593:[C9H10O2-H]+;150.0275:[C8H7O3-H]+;155.0691:[C8H11O3]+;163.1124:[C11H14O]+H+;167.0702:[C9H10O3]+H+;177.1274:[C12H17O]+;178.1298:[C12H17O]+H+;190.0981:[C12H13O2]+H+;205.1209:[C13H16O2]+H+ UHFFFAOYSA OSYQUVFLQIPNCW 773.4045608783623 57.0697_282.3;68.9974_178.1;79.0547_156.4;81.0697_282.3;91.0548_202.0;93.0703_238.9;95.0489_169.4;97.0644_260.6;98.0682_97.7;105.0449_215.0;105.0699_149.9;107.0495_738.4;111.0444_119.4;119.0501_108.6;119.0845_238.9;121.0652_145.5;123.0789_102.1;125.0584_136.8;129.0533_143.3;133.1_117.3;135.0432_175.9;135.0805_134.6;143.0698_99.9;149.0223_586.4;149.0593_564.7;150.0275_134.6;155.0691_110.8;163.1124_93.4;167.0702_110.8;177.1274_999.0;178.1298_95.6;190.0981_217.2;205.1209_260.6 33 50 697 697_CNP0219720 0.7287670142708761 0.8196915273380249 InChI=1S/C13H18O3/c1-8(14)5-6-10-9(2)12(16)11(15)7-13(10,3)4/h5-6,11,15H,7H2,1-4H3 696.0;1408.0;1244.0;1044.0;1539.0;1244.0;1144.0;1056.0;1156.0;1244.0;796.0;1044.0;1539.0;1244.0;1244.0;960.0;1144.0;1539.0;796.0;708.0;1244.0;1056.0;1144.0;1244.0;796.0;696.0;1156.0;1256.0;708.0;360.0 2 57.0697:[C]([C])([C])[C];68.9974:C([C])([C][O])=O;79.0547:[C]([C])=[C][C]([C])[C];81.0697:[C]([C])=[C][C]([C])[C];91.0548:[C](=[C][C][C])[C]=[C][C];93.0703:[C]([C])=[C]C([C])([C])[C];95.0489:[C](=[C][C]=O)[C]=[C][C];97.0644:[C]([C][C]([C])[C])[C]=O;98.0682:[C]([C][C]([C])[C])[C]=O;105.0699:[C](=[C])C(=[C][C])[C]([C])[C];107.0495:[C](=[C]C([C])=O)[C]=[C][C];111.0444:C([C])(=[C])C([C]([C])[O])=O;119.0501:[C](=[C][C][C])[C]=C([C])[C]=O;119.0845:[C](=[C])C(=[C][C])C([C])([C])[C];121.0652:C([C])(=[C]C([C])([C])[C])[C]=O;123.0789:[C](=[C]C([C])=O)[C][C]([C])[C];125.0584:[C](=[C])[C]=C([C])C([C][O])=O;133.1:[C](=[C][C][C])C(=[C][C])[C]([C])[C];135.0432:[C](=[C]C([C])=O)[C]=C([C])[C]=O;135.0805:C1([C])=[C]C([C])([C])[C][C]C1=O;149.0223:[C](=[C][C]=O)[C]=C([C])C([C][O])=O;149.0593:[C](=[C]C([C])=O)[C]=C([C])C([C])=O;150.0275:[C](=[C][C]=O)[C]=C([C])C([C][O])=O;163.0418:[C](=[C][C]=O)[C]=C([C])C([C]([C])[O])=O;163.1124:[C](=[C]C([C])=O)C(=[C][C])C([C])([C])[C];167.0702:[C](=[C]C([C])=O)[C]=C([C])C([C][O])=O;177.1274:[C](=[C]C([C])=O)C(=[C][C])C([C])([C])[C][C];178.1298:[C](=[C]C([C])=O)C(=[C][C])C([C])([C])[C][C];190.0981:[C](=[C][C]=O)C1=C([C])C([C][C]C1([C])[C])=O;205.1209:[C](=[C]C([C])=O)C1=C([C])C([C][C]C1([C])[C])=O 222.125594436 CNP0279890 C13H18O3 57.0697:[C4H8]+H+;68.9974:[C3H2O2-H]+;79.0547:[C6H9-2H]+;81.0697:[C6H9]+;91.0548:[C7H8-H]+;93.0703:[C7H11-2H]+;95.0489:[C6H5O+H]+H+;97.0644:[C6H8O]+H+;98.0682:[C6H8O+H]+H+;105.0699:[C8H11-2H]+;107.0495:[C7H8O-H]+;111.0444:[C6H7O2]+;119.0501:[C8H8O-H]+;119.0845:[C9H13-2H]+;121.0652:[C8H11O-2H]+;123.0789:[C8H11O]+;125.0584:[C7H7O2+H]+H+;133.1:[C10H14-H]+;135.0432:[C8H8O2-H]+;135.0805:[C9H11O]+;149.0223:[C8H7O3-2H]+;149.0593:[C9H8O2]+H+;150.0275:[C8H7O3-H]+;163.0418:[C9H9O3-2H]+;163.1124:[C11H16O-H]+;167.0702:[C9H10O3]+H+;177.1274:[C12H15O+H]+H+;178.1298:[C12H15O+2H]+H+;190.0981:[C12H13O2]+H+;205.1209:[C13H16O2]+H+ UHFFFAOYSA IJMNXZHEDVWINS 770.2946309825873 57.0697_282.3;68.9974_178.1;79.0547_156.4;81.0697_282.3;91.0548_202.0;93.0703_238.9;95.0489_169.4;97.0644_260.6;98.0682_97.7;105.0699_149.9;107.0495_738.4;111.0444_119.4;119.0501_108.6;119.0845_238.9;121.0652_145.5;123.0789_102.1;125.0584_136.8;133.1_117.3;135.0432_175.9;135.0805_134.6;149.0223_586.4;149.0593_564.7;150.0275_134.6;163.0418_115.1;163.1124_93.4;167.0702_110.8;177.1274_999.0;178.1298_95.6;190.0981_217.2;205.1209_260.6 30 50 697 697_CNP0279890 0.8798423835417395 0.8073469309468189 InChI=1S/C13H18O3/c1-2-3-4-5-10-16-12-8-6-11(7-9-12)13(14)15/h6-9H,2-5,10H2,1H3,(H,14,15) 348.0;1324.0;808.0;448.0;908.0;1672.0;908.0;796.0;1572.0;1572.0;448.0;348.0;448.0;696.0;708.0;360.0;796.0;1324.0;696.0;796.0;1572.0;808.0;796.0 2 57.0697:[C]([C])[C][C];68.9974:[c]([c])C([O])=O;79.0547:[c]1[c][c][c][c][c]1;95.0489:[c]1[c][c][c][c]c1[O];97.0644:[C]([C])[C][C]O[c][c];98.0682:[C]([C])[C][C][C]O[c];105.0449:[c]1[c][c][c][c]c1O[C];107.0495:[c]1[c][c][c][c]c1O[C];111.0444:[c][c]c([c][c])C([O])=O;119.0501:[c]1[c][c][c][c]c1O[C][C];121.0652:[c]1[c][c][c][c]c1O[C][C];123.0789:[C]([C])[C][C]Oc([c])[c][c];135.0432:[c]1[c]c([c][c]c1O[C])[C]=O;135.0805:[C]([C])[C]Oc1[c][c][c][c][c]1;149.0593:[c]1[c]c([c][c]c1O[C][C])[C]=O;150.0275:[c]1[c]c([c][c]c1O[C])C([O])=O;155.0691:[C]([C])[C]O[c][c][c][c]C([O])=O;163.1124:[C]([C])[C][C][C]Oc1[c][c][c][c][c]1;167.0702:[c]1[c]c([c][c]c1O[C][C])C([O])=O;177.1274:[C]([C])[C][C][C][C]Oc1[c][c][c][c][c]1;178.1298:[C]([C])[C][C][C][C]Oc1[c][c][c][c][c]1;190.0981:[C]([C])[C][C][C]Oc1[c][c]c([c][c]1)[C]=O;205.1209:[C]([C])[C][C][C][C]Oc1[c][c]c([c][c]1)[C]=O 222.125594436 CNP0071075 C13H18O3 57.0697:[C4H9]+;68.9974:[C3H2O2-H]+;79.0547:[C6H4+2H]+H+;95.0489:[C6H4O+2H]+H+;97.0644:[C6H9O]+;98.0682:[C6H10O]+;105.0449:[C7H5O]+;107.0495:[C7H5O+H]+H+;111.0444:[C6H5O2+H]+H+;119.0501:[C8H7O]+;121.0652:[C8H7O+H]+H+;123.0789:[C8H11O]+;135.0432:[C8H5O2+H]+H+;135.0805:[C9H9O+H]+H+;149.0593:[C9H7O2+H]+H+;150.0275:[C8H7O3-H]+;155.0691:[C8H9O3+H]+H+;163.1124:[C11H13O+H]+H+;167.0702:[C9H9O3+H]+H+;177.1274:[C12H16O]+H+;178.1298:[C12H16O+H]+H+;190.0981:[C12H13O2]+H+;205.1209:[C13H16O2]+H+ UHFFFAOYSA HBQUXMZZODHFMJ 758.6939543808982 57.0697_282.3;68.9974_178.1;79.0547_156.4;95.0489_169.4;97.0644_260.6;98.0682_97.7;105.0449_215.0;107.0495_738.4;111.0444_119.4;119.0501_108.6;121.0652_145.5;123.0789_102.1;135.0432_175.9;135.0805_134.6;149.0593_564.7;150.0275_134.6;155.0691_110.8;163.1124_93.4;167.0702_110.8;177.1274_999.0;178.1298_95.6;190.0981_217.2;205.1209_260.6 23 50 697 697_CNP0071075 0.7192324030567221 0.8065080764140202 InChI=1S/C13H18O3/c1-10(14)4-2-3-5-11-6-7-12-13(8-11)16-9-15-12/h6-8,10,14H,2-5,9H2,1H3 696.0;1324.0;1572.0;908.0;1168.0;1572.0;2044.0;1672.0;1572.0;1068.0;1168.0;1168.0;1324.0;1068.0;1168.0;1168.0;1672.0;1672.0;1168.0;348.0;1168.0;348.0;1080.0;1168.0;720.0;820.0;708.0;360.0 2 57.0697:[C]([C][C])[C];68.9974:[c]1[c]O[C]O1;79.0547:[C]([C])c([c][c])[c];81.0697:[C]([C][C][C][C])[C];91.0548:[c]1[c]c([C])[c][c][c]1;93.0703:[C]([C])[C]c([c][c])[c];95.0489:[c]([c])[c]c([c])O[C];97.0644:[C]([C][C][C][O])[C][c];98.0682:[C]([C][C][C][O])[C][c];105.0449:[c]1[c]c([C])[c][c]c1[O];105.0699:[C]([C])c1[c][c][c][c][c]1;107.0495:[c]1[c]c([C])[c][c]c1[O];111.0444:[c]([c])c1c([c])O[C]O1;119.0501:[C]([C])c1[c][c]c([c][c]1)[O];119.0845:[C]([C])[C]c1[c][c][c][c][c]1;121.0652:[C]([C])c1[c][c]c([c][c]1)[O];123.0789:[C]([C][C][C][O])[C][c][c][c];125.0584:[C]([C])[c][c]c1[c]O[C]O1;133.1:[C]([C][C])[C]c1[c][c][c][c][c]1;135.0432:[c]1[c]c([C])[c]c2c1O[C]O2;135.0805:[C]([C])c1[c][c][c]c([c]1)O[C];149.0593:[C]([C])c1[c][c]c2c([c]1)O[C]O2;159.1181:[C]([C][C][C][C])[C]c1[c][c][c][c][c]1;163.1124:[C]([C][C][C][O])[C]c1[c][c][c][c][c]1;177.1274:[C]([C][C][C]([C])[O])[C]c1[c][c][c][c][c]1;178.1298:[C]([C][C][C]([C])[O])[C]c1[c][c][c][c][c]1;190.0981:[C]([C][C][C])[C]c1[c][c]c2c([c]1)O[C]O2;205.1209:[C]([C][C][C][C])[C]c1[c][c]c2c([c]1)O[C]O2 222.125594436 CNP0290135 C13H18O3 57.0697:[C4H8]+H+;68.9974:[C3H2O2-H]+;79.0547:[C6H7]+;81.0697:[C6H11-2H]+;91.0548:[C7H5+H]+H+;93.0703:[C7H9]+;95.0489:[C6H5O+H]+H+;97.0644:[C6H10O-H]+;98.0682:[C6H10O]+;105.0449:[C7H5O]+;105.0699:[C8H7+H]+H+;107.0495:[C7H5O+H]+H+;111.0444:[C6H5O2+H]+H+;119.0501:[C8H7O]+;119.0845:[C9H9+H]+H+;121.0652:[C8H7O+H]+H+;123.0789:[C8H12O-H]+;125.0584:[C7H7O2+H]+H+;133.1:[C10H11+H]+H+;135.0432:[C8H7O2]+;135.0805:[C9H9O+H]+H+;149.0593:[C9H9O2]+;159.1181:[C12H15]+;163.1124:[C11H13O+H]+H+;177.1274:[C12H16O]+H+;178.1298:[C12H16O+H]+H+;190.0981:[C12H13O2]+H+;205.1209:[C13H16O2]+H+ UHFFFAOYSA CRJTVKZRDOEDRM 757.9056515605815 57.0697_282.3;68.9974_178.1;79.0547_156.4;81.0697_282.3;91.0548_202.0;93.0703_238.9;95.0489_169.4;97.0644_260.6;98.0682_97.7;105.0449_215.0;105.0699_149.9;107.0495_738.4;111.0444_119.4;119.0501_108.6;119.0845_238.9;121.0652_145.5;123.0789_102.1;125.0584_136.8;133.1_117.3;135.0432_175.9;135.0805_134.6;149.0593_564.7;159.1181_325.8;163.1124_93.4;177.1274_999.0;178.1298_95.6;190.0981_217.2;205.1209_260.6 28 50 697 697_CNP0290135 0.7296194899311291 0.8064759295426107 InChI=1S/C13H18O3/c1-3-4-5-9-16-13(14)11-7-6-8-12(10-11)15-2/h6-8,10H,3-5,9H2,1-2H3 348.0;1584.0;908.0;1291.0;1191.0;720.0;348.0;1572.0;1103.0;1203.0;2067.0;1572.0;1772.0;360.0;2167.0;1772.0;808.0;808.0;460.0;1572.0;808.0;1967.0;448.0;1303.0;360.0;843.0 2 57.0697:[C]([C])[C][C];68.9974:[c]([c])C(=O)[O];95.0489:[c]1[c][c]c([c][c]1)[O];97.0644:[C]([C])[C][C][C]O[C];98.0682:[C]([C])[C][C][C]O[C];105.0449:[c]1[c][c][c][c]c1[C]=O;107.0495:[c]1[c][c]c([c][c]1)O[C];111.0444:[C]([C])[C]OC([c][c])=O;119.0501:[c]1[c][c]c([c]c1[C])O[C];121.0652:[c]1[c][c]c([c]c1[C])O[C];123.0789:[C]([C])[C][C][C]O[C][c][c];125.0584:[C]([C])[C][C]OC([c][c])=O;129.0533:[c]([c][c]O[C])C(=O)O[C];135.0432:[c]1[c][c]c([c]c1[C]=O)O[C];135.0805:[C]([C])[C][C][C]O[C]c([c])[c];143.0698:[C]([C])OC([c][c][c]O[C])=O;149.0223:[c]1[c][c]c([c]c1C(=O)O[C])[O];149.0593:[c]1[c][c][c][c]c1C(=O)O[C][C];150.0275:[c]1[c][c]c([c]c1C(=O)[O])O[C];155.0691:[C]([C])[C]OC([c][c][c]O[C])=O;163.0418:[c]1[c][c]c([c]c1C(=O)O[C][C])[O];163.1124:[C]([C])[C][C][C]O[C]c([c][c][c])[c];167.0702:[c]1[c][c]c([c]c1C(=O)O[C])O[C];177.1274:[C]([C])[C][C][C]O[C]c1[c][c][c][c][c]1;190.0981:[C]([C])[C][C][C]OC(c1[c][c][c][c][c]1)=O;205.1209:[C]([C])[C][C][C]O[C]c1[c][c][c]c([c]1)O[C] 222.125594436 CNP0142994 C13H18O3 57.0697:[C4H9]+;68.9974:[C3HO2]+;95.0489:[C6H4O+2H]+H+;97.0644:[C6H11O-2H]+;98.0682:[C6H11O-H]+;105.0449:[C7H4O]+H+;107.0495:[C7H7O]+;111.0444:[C6H7O2]+;119.0501:[C8H7O]+;121.0652:[C8H7O+H]+H+;123.0789:[C8H12O-H]+;125.0584:[C7H9O2]+;129.0533:[C6H6O3+2H]+H+;135.0432:[C8H7O2]+;135.0805:[C9H13O-2H]+;143.0698:[C7H8O3+2H]+H+;149.0223:[C8H6O3-H]+;149.0593:[C9H7O2+H]+H+;150.0275:[C8H7O3-H]+;155.0691:[C8H10O3]+H+;163.0418:[C9H8O3-H]+;163.1124:[C11H15O]+;167.0702:[C9H9O3+H]+H+;177.1274:[C12H14O+2H]+H+;190.0981:[C12H14O2]+;205.1209:[C13H18O2-H]+ UHFFFAOYSA UUZIQXXDQOPJQU 757.8754419492537 57.0697_282.3;68.9974_178.1;95.0489_169.4;97.0644_260.6;98.0682_97.7;105.0449_215.0;107.0495_738.4;111.0444_119.4;119.0501_108.6;121.0652_145.5;123.0789_102.1;125.0584_136.8;129.0533_143.3;135.0432_175.9;135.0805_134.6;143.0698_99.9;149.0223_586.4;149.0593_564.7;150.0275_134.6;155.0691_110.8;163.0418_115.1;163.1124_93.4;167.0702_110.8;177.1274_999.0;190.0981_217.2;205.1209_260.6 26 50 697 697_CNP0142994 0.7183234649389458 0.7922567433030544 InChI=1S/C13H18O3/c1-8(2)6-13(16)11-7-10(9(3)14)4-5-12(11)15/h4-5,7-9,14-15H,6H2,1-3H3 348.0;1572.0;1584.0;1784.0;2067.0;896.0;1224.0;1224.0;1784.0;1584.0;1324.0;708.0;808.0;1572.0;896.0;696.0;1572.0;796.0;808.0;696.0;1672.0;796.0;1191.0;448.0;1684.0;1784.0;708.0;360.0 2 57.0697:[C]([C])([C])[C];68.9974:[c]([c][C]=O)[O];79.0547:[c][c]c([c])[C][C];81.0697:[c][c]c([c])[C][C];93.0703:[C]([C])([C])[C][C][c][c];95.0489:[c]1[c][c][c][c]c1[O];97.0644:[c][c]c([c])[C]([C])[O];98.0682:[C]([C])([C])[C]C([c])=O;105.0449:[c]([c]c([c])[C][C])[c][O];107.0495:[c]([c]c([c])[C][C])[c][O];111.0444:[c]([c][c][C]([C])[O])[c][O];119.0501:[c]1[c]c([c][c]c1[O])[C][C];121.0652:[c]1[c]c([c][c]c1[O])[C][C];123.0789:[C]([C])([C])[C]C([c][c][c])=O;125.0584:[c]1[c]c([c][c]c1[O])[C][O];135.0432:[c]1[c][c][c]c(c1[O])C([C])=O;135.0805:[C]([C])([C])[C]C([c][c][c][c])=O;149.0223:[c]1[c]c([c]c(c1[O])[C]=O)[C][O];149.0593:[c]1[c]c([c]c(c1[O])[C]=O)[C][C];150.0275:[c]1[c]c([c]c(c1[O])[C]=O)[C][O];155.0691:[C]([C])([c][c]c([c][O])C([C])=O)[O];163.0418:[c]1[c]c([c]c(c1[O])C([C])=O)[C][O];163.1124:[c]1[c][c][c]c(c1[O])[C][C][C]([C])[C];167.0702:[c]1[c]c([c]c(c1[O])[C]=O)[C]([C])[O];177.1274:[c][c]c([c][c]C([C][C]([C])[C])=O)[C][C];178.1298:[c][c]c([c][c]C([C][C]([C])[C])=O)[C][C];190.0981:[c]1[c]c([c]c(c1[O])C([C][C][C])=O)[C][C];205.1209:[c]1[c]c([c]c(c1[O])C([C][C]([C])[C])=O)[C][C] 222.125594436 CNP0310024 C13H18O3 57.0697:[C4H9]+;68.9974:[C3HO2]+;79.0547:[C6H6]+H+;81.0697:[C6H6+2H]+H+;93.0703:[C7H10-H]+;95.0489:[C6H4O+2H]+H+;97.0644:[C6H8O]+H+;98.0682:[C6H9O]+H+;105.0449:[C7H7O-2H]+;107.0495:[C7H7O]+;111.0444:[C6H8O2-H]+;119.0501:[C8H7O]+;121.0652:[C8H7O+H]+H+;123.0789:[C8H10O]+H+;125.0584:[C7H6O2+2H]+H+;135.0432:[C8H6O2]+H+;135.0805:[C9H11O]+;149.0223:[C8H6O3-H]+;149.0593:[C9H7O2+H]+H+;150.0275:[C8H6O3]+;155.0691:[C8H9O3+H]+H+;163.0418:[C9H8O3-H]+;163.1124:[C11H13O+H]+H+;167.0702:[C9H9O3+H]+H+;177.1274:[C12H15O+H]+H+;178.1298:[C12H15O+2H]+H+;190.0981:[C12H13O2]+H+;205.1209:[C13H16O2]+H+ UHFFFAOYSA AWFXQEZPCZDBIE 744.5131435089589 57.0697_282.3;68.9974_178.1;79.0547_156.4;81.0697_282.3;93.0703_238.9;95.0489_169.4;97.0644_260.6;98.0682_97.7;105.0449_215.0;107.0495_738.4;111.0444_119.4;119.0501_108.6;121.0652_145.5;123.0789_102.1;125.0584_136.8;135.0432_175.9;135.0805_134.6;149.0223_586.4;149.0593_564.7;150.0275_134.6;155.0691_110.8;163.0418_115.1;163.1124_93.4;167.0702_110.8;177.1274_999.0;178.1298_95.6;190.0981_217.2;205.1209_260.6 28 50 697 697_CNP0310024 0.7266800747659898 0.7762825317383905 InChI=1S/C13H18O3/c1-9(2)7-12-8-11(13(15)16-12)6-4-5-10(3)14/h6-7,12H,4-5,8H2,1-3H3 448.0;1056.0;1539.0;808.0;1420.0;796.0;696.0;708.0;1256.0;1551.0;696.0;1256.0;1256.0;1056.0;696.0;1256.0;796.0;1068.0;796.0;896.0;708.0;1160.0;1056.0;348.0;808.0;708.0;1168.0;820.0 2 57.0697:C([C])([C])=[C];68.9974:[C](=[C])C(=O)[O];79.0547:[C]([C][C]=[C])[C][C];81.0697:C([C])([C])=[C][C][C];93.0703:C([C])([C])=[C][C][C][C];95.0489:[C]([C][C]=[C])C([C])=O;97.0644:[C]([C][C]=[C])C([C])=O;98.0682:C([C])([C])=[C][C]([C])[O];105.0699:C([C])([C])=[C][C][C][C]=[C];107.0495:[C]([C][C]=[C][C]=O)[C][C];111.0444:[C]([C])=C1[C][C]OC1=O;119.0845:[C]([C])=[C][C][C][C]=C([C])[C];121.0652:C([C])([C])=[C][C]([C][C]=[C])[O];123.0789:C([C])([C])=[C][C]([C][C]=[C])[O];125.0584:[C][C][C]=C1[C][C]OC1=O;133.1:[C][C][C]=[C][C][C][C]=C([C])[C];135.0432:[C]([C])=[C][C]1[C]C(=[C])C(=O)O1;135.0805:C([C])([C])=[C][C][C]C(=[C])[C]=O;149.0593:[C]([C])=C1[C][C]([C]=[C][C])OC1=O;150.0275:[C]([C][C]=C1[C][C]OC1=O)[C]=O;155.0691:[C]([C][C]=C([C])C(=O)[O])C([C])=O;163.0418:[C]([C][C]=C1[C][C]([C])OC1=O)[C]=O;163.1124:[C]([C][C]=[C][C][C][C]=[C][C])C([C])=O;167.0702:[C]([C][C]=C1[C][C]OC1=O)C([C])=O;177.1274:[C]([C][C]=[C][C][C][C]=C([C])[C])C([C])=O;178.1298:[C]([C][C]=[C][C][C][C]=C([C])[C])C([C])=O;190.0981:[C]([C][C]=C([C][C][C]=[C][C])[C]=O)C([C])=O;205.1209:[C]([C][C]=C([C][C][C]=C([C])[C])[C]=O)C([C])=O 222.125594436 CNP0206050 C13H18O3 57.0697:[C4H7+H]+H+;68.9974:[C3HO2]+;79.0547:[C6H8-H]+;81.0697:[C6H10-H]+;93.0703:[C7H10-H]+;95.0489:[C6H8O-H]+;97.0644:[C6H8O]+H+;98.0682:[C6H10O]+;105.0699:[C8H11-2H]+;107.0495:[C7H8O-H]+;111.0444:[C6H6O2]+H+;119.0845:[C9H13-2H]+;121.0652:[C8H11O-2H]+;123.0789:[C8H11O]+;125.0584:[C7H8O2]+H+;133.1:[C10H15-2H]+;135.0432:[C8H8O2-H]+;135.0805:[C9H11O]+;149.0593:[C9H10O2-H]+;150.0275:[C8H8O3-2H]+;155.0691:[C8H10O3]+H+;163.0418:[C9H9O3-2H]+;163.1124:[C11H15O]+;167.0702:[C9H11O3]+;177.1274:[C12H18O-H]+;178.1298:[C12H18O]+;190.0981:[C12H15O2-H]+;205.1209:[C13H18O2-H]+ UHFFFAOYSA HAGKOYTUAINBNR 729.5015824618404 57.0697_282.3;68.9974_178.1;79.0547_156.4;81.0697_282.3;93.0703_238.9;95.0489_169.4;97.0644_260.6;98.0682_97.7;105.0699_149.9;107.0495_738.4;111.0444_119.4;119.0845_238.9;121.0652_145.5;123.0789_102.1;125.0584_136.8;133.1_117.3;135.0432_175.9;135.0805_134.6;149.0593_564.7;150.0275_134.6;155.0691_110.8;163.0418_115.1;163.1124_93.4;167.0702_110.8;177.1274_999.0;178.1298_95.6;190.0981_217.2;205.1209_260.6 28 50 697 697_CNP0206050 0.7571486592029415 0.7761064648594534 InChI=1S/C13H18O3/c1-10(2)8-9-16-13(14)11-4-6-12(15-3)7-5-11/h4-7,10H,8-9H2,1-3H3 348.0;808.0;808.0;1584.0;460.0;1672.0;908.0;808.0;1291.0;1967.0;1191.0;448.0;1303.0;720.0;360.0;348.0;843.0;1572.0;1103.0;1203.0;2067.0;1572.0;360.0;2167.0 2 57.0697:[C]([C])([C])[C];68.9974:[c]([c])C(=O)[O];95.0489:[c]1[c][c][c][c]c1[O];97.0644:[C]([C][C]([C])[C])O[C];98.0682:[C]([C][C]([C])[C])O[C];105.0449:[c]1[c]c([c][c][c]1)[C]=O;107.0495:[c]1[c][c][c][c]c1O[C];111.0444:[c][c][c]C(=O)O[C][C];119.0501:[c]1[c]c([c][c]c1O[C])[C];121.0652:[c]1[c]c([c][c]c1O[C])[C];123.0789:[C]([C][C]([C])[C])O[C][c][c];125.0584:[C]([C][C][C])OC([c][c])=O;135.0432:[c]1[c]c([c][c]c1O[C])[C]=O;135.0805:[C]([C][C]([C])[C])O[C]c([c])[c];149.0223:[c]1[c]c([c][c]c1[O])C(=O)O[C];149.0593:[c]1[c]c([c][c][c]1)C(=O)O[C][C];150.0275:[c]1[c]c([c][c]c1O[C])C(=O)[O];155.0691:[c]([c][c]C(=O)O[C][C])[c]O[C];163.0418:[c]1[c]c([c][c]c1[O])C(=O)O[C][C];163.1124:[c][c]c([c][c])[C]O[C][C][C]([C])[C];167.0702:[c]1[c]c([c][c]c1O[C])C(=O)O[C];177.1274:[c]1[c]c([c][c][c]1)[C]O[C][C][C]([C])[C];190.0981:[c]1[c]c([c][c][c]1)C(=O)O[C][C][C]([C])[C];205.1209:[c]1[c]c([c][c]c1O[C])[C]O[C][C][C]([C])[C] 222.125594436 CNP0002672 C13H18O3 57.0697:[C4H9]+;68.9974:[C3HO2]+;95.0489:[C6H4O+2H]+H+;97.0644:[C6H11O-2H]+;98.0682:[C6H11O-H]+;105.0449:[C7H4O]+H+;107.0495:[C7H7O]+;111.0444:[C6H6O2]+H+;119.0501:[C8H7O]+;121.0652:[C8H7O+H]+H+;123.0789:[C8H12O-H]+;125.0584:[C7H9O2]+;135.0432:[C8H7O2]+;135.0805:[C9H13O-2H]+;149.0223:[C8H6O3-H]+;149.0593:[C9H7O2+H]+H+;150.0275:[C8H7O3-H]+;155.0691:[C8H9O3+H]+H+;163.0418:[C9H8O3-H]+;163.1124:[C11H15O]+;167.0702:[C9H9O3+H]+H+;177.1274:[C12H14O+2H]+H+;190.0981:[C12H14O2]+;205.1209:[C13H18O2-H]+ UHFFFAOYSA FVMBSMBXEVMMGH 729.3361258638206 57.0697_282.3;68.9974_178.1;95.0489_169.4;97.0644_260.6;98.0682_97.7;105.0449_215.0;107.0495_738.4;111.0444_119.4;119.0501_108.6;121.0652_145.5;123.0789_102.1;125.0584_136.8;135.0432_175.9;135.0805_134.6;149.0223_586.4;149.0593_564.7;150.0275_134.6;155.0691_110.8;163.0418_115.1;163.1124_93.4;167.0702_110.8;177.1274_999.0;190.0981_217.2;205.1209_260.6 24 50 697 697_CNP0002672 0.7039316658137578 0.7623556422143409 InChI=1S/C13H18O3/c1-9-5-6-10(11(14)7-9)13(4)8-15-12(2,3)16-13/h5-7,14H,8H2,1-4H3 1572.0;1772.0;808.0;1932.0;896.0;1268.0;1168.0;2132.0;1932.0;348.0;1672.0;1056.0;1268.0;1156.0;1932.0;1572.0;2044.0;1180.0;1056.0;708.0;1672.0;808.0;1324.0;1268.0;1932.0;1168.0;1944.0;1944.0;708.0;360.0 2 79.0547:[c]([c]c([C])[c])[c];81.0697:[c]([c]c([C])[c])[c];91.0548:[c]1[c]c([C])[c][c][c]1;93.0703:[c]([c][c][C])[c][C][C];95.0489:[c]1[c][c][c]c([c]1)[O];97.0644:[C]([C])([C])O[C]([C])[C];98.0682:[C]([C])([C])O[C]([C])[C];105.0449:[c]([c])c(c([c])[O])[C][C];105.0699:[c]([c]c([C])[c])[c][C][C];107.0495:[c]1[c]c([C])[c]c([c]1)[O];111.0444:[C]1([C])O[C]C([C])([c])O1;119.0501:[c]1[c][c][c]c(c1[C][C])[O];119.0845:[c]1[c]c([C])[c][c]c1[C][C];121.0652:[c]1[c][c][c]c(c1[C][C])[O];123.0789:[c]([c])[c][C]([C])O[C]([C])[C];125.0584:[c]([c])C1([C])[C]O[C]([C])O1;129.0533:c([c])([c][O])C([C])([C][O])[O];133.1:[c]1[c]c([C])[c][c]c1[C]([C])[C];135.0432:[c]1[c][c][c]c(c1[C]([C])[O])[O];135.0805:[c]1[c]c([C])[c]c(c1[C][C])[O];143.0698:[c]([c]C1([C])[C]O[C]([C])O1)[O];149.0593:[c]1[c]c([C])[c]c(c1[C]([C])[O])[O];155.0691:[c]([c]C1([C])[C]OC([C])([C])O1)[O];163.0418:[c]1[c][c][c]c(c1C([C])([C][O])[O])[O];163.1124:[c]([c]c([C])[c])[c][C]([C])O[C]([C])[C];167.0702:[c]1[c][c][c]c(c1C([C])([C][O])[O])[O];177.1274:[c]([c]c([C])[c])[c]C([C])([C])O[C]([C])[C];178.1298:[c]([c]c([C])[c])[c]C([C])([C])O[C]([C])[C];190.0981:[c]1[c][c][c][c]c1C2([C])[C]OC([C])([C])O2;205.1209:[c]1[c]c([C])[c][c]c1C2([C])[C]OC([C])([C])O2 222.125594436 CNP0284090 C13H18O3 79.0547:[C6H6]+H+;81.0697:[C6H6+2H]+H+;91.0548:[C7H5+H]+H+;93.0703:[C7H8]+H+;95.0489:[C6H4O+2H]+H+;97.0644:[C6H11O-2H]+;98.0682:[C6H11O-H]+;105.0449:[C7H7O-2H]+;105.0699:[C8H9]+;107.0495:[C7H7O]+;111.0444:[C6H8O2-H]+;119.0501:[C8H7O]+;119.0845:[C9H8+2H]+H+;121.0652:[C8H7O+H]+H+;123.0789:[C8H11O]+;125.0584:[C7H9O2]+;129.0533:[C6H7O3+H]+H+;133.1:[C10H11+H]+H+;135.0432:[C8H7O2]+;135.0805:[C9H10O]+H+;143.0698:[C7H9O3+H]+H+;149.0593:[C9H10O2-H]+;155.0691:[C8H12O3-H]+;163.0418:[C9H9O3-2H]+;163.1124:[C11H15O]+;167.0702:[C9H9O3+H]+H+;177.1274:[C12H17O]+;178.1298:[C12H17O]+H+;190.0981:[C12H13O2]+H+;205.1209:[C13H16O2]+H+ UHFFFAOYSA YRQZONGPMRIGCN 716.413966122189 79.0547_156.4;81.0697_282.3;91.0548_202.0;93.0703_238.9;95.0489_169.4;97.0644_260.6;98.0682_97.7;105.0449_215.0;105.0699_149.9;107.0495_738.4;111.0444_119.4;119.0501_108.6;119.0845_238.9;121.0652_145.5;123.0789_102.1;125.0584_136.8;129.0533_143.3;133.1_117.3;135.0432_175.9;135.0805_134.6;143.0698_99.9;149.0593_564.7;155.0691_110.8;163.0418_115.1;163.1124_93.4;167.0702_110.8;177.1274_999.0;178.1298_95.6;190.0981_217.2;205.1209_260.6 30 50 697 697_CNP0284090 0.6961336624040972 0.7595378989478484 InChI=1S/C13H18O3/c1-9(14)5-6-10-7-11(15)8-12(2,3)13(10,4)16/h5-7,16H,8H2,1-4H3 696.0;1439.0;1156.0;696.0;960.0;960.0;1520.0;1244.0;1044.0;1156.0;1056.0;1244.0;960.0;796.0;708.0;1244.0;1056.0;1144.0;1244.0;808.0;696.0;1056.0;1156.0;708.0;360.0 2 57.0697:[C]([C])([C])[C];79.0547:[C](=[C][C][C])[C]=[C];81.0697:C([C])([C])([C])[C][C];95.0489:[C](=[C]C([C])=O)[C]=[C];97.0644:C([C])([C][C]([C])[C])=O;98.0682:C([C])([C][C]([C])[C])=O;105.0449:[C](=[C]C([C])=O)[C][C][C];107.0495:[C]=[C]C([C][C]([C])[C])=O;111.0444:[C](=[C]C([C])=O)[C]([C])[O];119.0501:[C](=[C]C([C])=O)C(=[C])[C][C];121.0652:[C](=[C]C([C])=O)C(=[C])[C][C];123.0789:[C](=[C])C([C])(C([C])([C])[C])[O];125.0584:[C](=[C]C([C])=O)[C][C]([C])[O];135.0432:[C](=[C]C([C])=O)[C]=[C]C([C])=O;135.0805:[C]1=[C]C([C]C([C])([C])[C]1[C])=O;149.0223:[C](=[C][C]=O)C(=[C][C]=O)[C]([C])[O];149.0593:[C](=[C]C([C])=O)C(=[C][C]=O)[C][C];150.0275:[C](=[C][C]=O)C(=[C][C]=O)[C]([C])[O];163.0418:[C](=[C][C]=O)C(=[C]C([C])=O)[C]([C])[O];163.1124:[C](=[C])C1=[C]C([C]C([C])([C])[C]1[C])=O;167.0702:[C](=[C]C([C])=O)C(=[C][C]=O)[C]([C])[O];177.1274:[C](=[C]C([C])=O)C(=[C])[C]([C])C([C])([C])[C];178.1298:[C](=[C]C([C])=O)C(=[C])[C]([C])C([C])([C])[C];190.0981:[C](=[C][C]=O)C1=[C]C([C]C([C])([C])[C]1[C])=O;205.1209:[C](=[C]C([C])=O)C1=[C]C([C]C([C])([C])[C]1[C])=O 222.125594436 CNP0124571 C13H18O3 57.0697:[C4H8]+H+;79.0547:[C6H6]+H+;81.0697:[C6H10-H]+;95.0489:[C6H6O]+H+;97.0644:[C6H9O]+;98.0682:[C6H9O]+H+;105.0449:[C7H7O-2H]+;107.0495:[C7H9O-2H]+;111.0444:[C6H7O2]+;119.0501:[C8H8O-H]+;121.0652:[C8H8O]+H+;123.0789:[C8H13O-2H]+;125.0584:[C7H9O2]+;135.0432:[C8H8O2-H]+;135.0805:[C9H11O]+;149.0223:[C8H7O3-2H]+;149.0593:[C9H8O2]+H+;150.0275:[C8H7O3-H]+;163.0418:[C9H9O3-2H]+;163.1124:[C11H13O+H]+H+;167.0702:[C9H10O3]+H+;177.1274:[C12H16O]+H+;178.1298:[C12H16O+H]+H+;190.0981:[C12H13O2]+H+;205.1209:[C13H16O2]+H+ UHFFFAOYSA INWVNVRZQKDXQG 713.7660279194906 57.0697_282.3;79.0547_156.4;81.0697_282.3;95.0489_169.4;97.0644_260.6;98.0682_97.7;105.0449_215.0;107.0495_738.4;111.0444_119.4;119.0501_108.6;121.0652_145.5;123.0789_102.1;125.0584_136.8;135.0432_175.9;135.0805_134.6;149.0223_586.4;149.0593_564.7;150.0275_134.6;163.0418_115.1;163.1124_93.4;167.0702_110.8;177.1274_999.0;178.1298_95.6;190.0981_217.2;205.1209_260.6 25 50 697 697_CNP0124571 0.839062645085719 0.752182139606628 InChI=1S/C13H18O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h5-7,16H,8H2,1-4H3 696.0;1903.0;1703.0;1044.0;960.0;960.0;1520.0;1244.0;1044.0;1156.0;1056.0;796.0;960.0;1244.0;708.0;1244.0;1056.0;1144.0;1244.0;808.0;696.0;1056.0;1156.0;708.0;360.0 2 57.0697:[C]([C])([C])[C];79.0547:[C]([C])[C][C]([C])[C];81.0697:[C]([C])[C][C]([C])[C];95.0489:[C](=[C])[C](C([C])=[C])[O];97.0644:C([C])([C][C]([C])[C])=O;98.0682:C([C])([C][C]([C])[C])=O;105.0449:[C](=[C]C([C])=O)[C][C][C];107.0495:[C]=[C]C([C][C]([C])[C])=O;111.0444:C([C])(=[C]C([C])=O)[C][O];119.0501:[C](=[C]C([C])=O)[C]C([C])=[C];121.0652:[C](=[C]C([C])=O)[C]C([C])=[C];123.0789:[C]([C])=[C]C([C][C]([C])[C])=O;125.0584:[C](=[C]C([C])=O)[C]([C][C])[O];135.0432:[C](=[C])[C](C([C])=[C]C([C])=O)[O];135.0805:C1([C])=[C]C([C]C([C])([C])[C]1)=O;149.0223:[C](=[C]C([C])=O)[C]([C]=[C][C]=O)[O];149.0593:[C](=[C]C([C])=O)[C]C([C])=[C][C]=O;150.0275:[C](=[C]C([C])=O)[C]([C]=[C][C]=O)[O];163.0418:[C](=[C]C([C])=O)[C]([C]=[C]C([C])=O)[O];163.1124:[C](=[C])[C]1C([C])=[C]C([C]C1([C])[C])=O;167.0702:[C](=[C]C([C])=O)[C](C([C])=[C][C]=O)[O];177.1274:[C](=[C]C([C])=O)[C](C([C])=[C])C([C])([C])[C];178.1298:[C](=[C]C([C])=O)[C](C([C])=[C])C([C])([C])[C];190.0981:[C](=[C]C([C])=O)[C]1[C]=[C]C([C]C1([C])[C])=O;205.1209:[C](=[C]C([C])=O)[C]1C([C])=[C]C([C]C1([C])[C])=O 222.125594436 CNP0276619 C13H18O3 57.0697:[C4H8]+H+;79.0547:[C6H9-2H]+;81.0697:[C6H9]+;95.0489:[C6H7O]+;97.0644:[C6H9O]+;98.0682:[C6H9O]+H+;105.0449:[C7H7O-2H]+;107.0495:[C7H9O-2H]+;111.0444:[C6H7O2]+;119.0501:[C8H8O-H]+;121.0652:[C8H8O]+H+;123.0789:[C8H12O-H]+;125.0584:[C7H9O2]+;135.0432:[C8H9O2-2H]+;135.0805:[C9H11O]+;149.0223:[C8H7O3-2H]+;149.0593:[C9H8O2]+H+;150.0275:[C8H7O3-H]+;163.0418:[C9H9O3-2H]+;163.1124:[C11H13O+H]+H+;167.0702:[C9H10O3]+H+;177.1274:[C12H16O]+H+;178.1298:[C12H16O+H]+H+;190.0981:[C12H13O2]+H+;205.1209:[C13H16O2]+H+ UHFFFAOYSA JJRYPZMXNLLZFH 706.8535471406019 57.0697_282.3;79.0547_156.4;81.0697_282.3;95.0489_169.4;97.0644_260.6;98.0682_97.7;105.0449_215.0;107.0495_738.4;111.0444_119.4;119.0501_108.6;121.0652_145.5;123.0789_102.1;125.0584_136.8;135.0432_175.9;135.0805_134.6;149.0223_586.4;149.0593_564.7;150.0275_134.6;163.0418_115.1;163.1124_93.4;167.0702_110.8;177.1274_999.0;178.1298_95.6;190.0981_217.2;205.1209_260.6 25 50 697 697_CNP0276619 0.8501737542124368 0.7486495224907685 InChI=1S/C13H18O3/c1-9(15)12-5-4-11-3-2-10(6-7-14)8-13(11)16-12/h2-3,8-9,12,14-15H,4-7H2,1H3 1268.0;1584.0;1784.0;1156.0;2032.0;1324.0;1224.0;1324.0;1056.0;1156.0;1156.0;1572.0;808.0;1156.0;708.0;1572.0;1324.0;1268.0;808.0;708.0;808.0;2284.0;1168.0;2020.0;1168.0;1268.0;348.0;360.0 2 57.0697:[C]([C])[C][C];79.0547:[c][c]c([C][C])[c];81.0697:[c][c]c([C][C])[c];91.0548:[c]1[c]c([C])[c][c][c]1;93.0703:[c]([c])c([C][C])[c][c];95.0489:[c][c]c([C][C][O])[c];97.0644:[c][c]c([C][C][O])[c];98.0682:[c][c]c([C][C][O])[c];105.0449:[c]1[c]c([C])[c]c([c]1)[O];105.0699:[c]1[c][c][c][c]c1[C][C];107.0495:[c]1[c]c([C])[c]c([c]1)[O];111.0444:[C]1[C][c][c]O[C]1[C][O];119.0501:[c]1[c]c([C][C][O])[c][c][c]1;119.0845:[c]1[c]c([C])[c][c]c1[C][C];121.0652:[c]1[c]c([C][C][O])[c][c][c]1;123.0789:[c]([c][c][C][C][O])[c][C][C];125.0584:[C]1[C][c][c]O[C]1[C]([C])[O];133.1:[c]1[c]c([C][C])[c][c]c1[C][C];135.0432:[c]1[c]c([C][C][O])[c]c([c]1)[O];135.0805:[c]1[c]c([C][C][O])[c][c]c1[C];149.0593:[c]1[c]c([C][C][O])[c]c(c1[C])[O];155.0691:[C]([C][c][c][c]O[C][C]([C])[O])[O];163.1124:[c]1[c][c][c][c]c1[C][C][C][C]([C])[O];167.0702:[C]([C][c][c]c([c])O[C][C]([C])[O])[O];177.1274:[c]1[c]c([C])[c][c]c1[C][C][C][C]([C])[O];178.1298:[c]1[c]c([C])[c][c]c1[C][C][C][C]([C])[O];190.0981:[c]1[c]c([C])[c]c2c1[C][C][C]([C]([C])[O])O2;205.1209:[c]1[c]c([C][C])[c]c2c1[C][C][C]([C]([C])[O])O2 222.125594436 CNP0116336 C13H18O3 57.0697:[C4H6+2H]+H+;79.0547:[C6H6]+H+;81.0697:[C6H6+2H]+H+;91.0548:[C7H5+H]+H+;93.0703:[C7H7+H]+H+;95.0489:[C6H8O-H]+;97.0644:[C6H8O]+H+;98.0682:[C6H8O+H]+H+;105.0449:[C7H5O]+;105.0699:[C8H7+H]+H+;107.0495:[C7H5O+H]+H+;111.0444:[C6H7O2]+;119.0501:[C8H8O-H]+;119.0845:[C9H9+H]+H+;121.0652:[C8H8O]+H+;123.0789:[C8H11O]+;125.0584:[C7H10O2-H]+;133.1:[C10H10+2H]+H+;135.0432:[C8H8O2-H]+;135.0805:[C9H10O]+H+;149.0593:[C9H10O2-H]+;155.0691:[C8H12O3-H]+;163.1124:[C11H13O+H]+H+;167.0702:[C9H12O3-H]+;177.1274:[C12H15O+H]+H+;178.1298:[C12H15O+2H]+H+;190.0981:[C12H14O2]+;205.1209:[C13H16O2]+H+ UHFFFAOYSA MWCRNCLOWPXRHM 703.5338153794346 57.0697_282.3;79.0547_156.4;81.0697_282.3;91.0548_202.0;93.0703_238.9;95.0489_169.4;97.0644_260.6;98.0682_97.7;105.0449_215.0;105.0699_149.9;107.0495_738.4;111.0444_119.4;119.0501_108.6;119.0845_238.9;121.0652_145.5;123.0789_102.1;125.0584_136.8;133.1_117.3;135.0432_175.9;135.0805_134.6;149.0593_564.7;155.0691_110.8;163.1124_93.4;167.0702_110.8;177.1274_999.0;178.1298_95.6;190.0981_217.2;205.1209_260.6 28 50 697 697_CNP0116336 0.6978152553441418 0.7423434072675499 InChI=1S/C13H18O3/c1-6-9(4)16-5-10-11(6)7(2)12(14)8(3)13(10)15/h6,9,14-15H,5H2,1-4H3 708.0;1672.0;1920.0;2020.0;2044.0;1572.0;1672.0;1572.0;2120.0;1920.0;1324.0;1056.0;2144.0;1256.0;1572.0;1572.0;1684.0;796.0;1268.0;1256.0;808.0;1156.0;1584.0;1268.0;708.0;1684.0;1784.0;708.0;360.0 2 57.0697:[C]([C])[C][C];68.9974:[c]([c][c][O])[O];79.0547:[C]([C])c([c][C])[c];81.0697:[C]([C])c([c][C])[c];93.0703:[C]([C])([C][C])[c][c][C];95.0489:[C]1([C])[C][c][c][C]O1;97.0644:[C]1([C])[C][c][c][C]O1;98.0682:[C]([C])([C]([C])O[C])[c];105.0449:[c]([C])[c][c]c([c][C])[O];107.0495:[c]([C])[c][c]c([c][C])[O];111.0444:[c]([C])c(c([C])[c][O])[O];119.0501:c1([C])[c][c]c(c([C])[c]1)[O];119.0845:[C]([C])([C][C])c([c][C])[c][C];121.0652:c1([C])[c][c]c(c([C])[c]1)[O];123.0789:[c]([C])c1[C][C]([C])O[C][c]1;125.0584:[C]1([C])[C][c]c([C]O1)[c][O];129.0533:c([C])([c][O])c([c][C][O])[O];135.0432:c1([C])[c][c]c(c([C])c1[O])[O];135.0805:c1([C])[c]c([C])c(c([C])[c]1)[O];149.0223:c1([C])c([c][c]c([C][O])c1[O])[O];149.0593:c1([C])[c]c([C])c(c([C])c1[O])[O];150.0275:c1([C])c([c][c]c([C][O])c1[O])[O];155.0691:[c]([C])c(c([C])c([c][C][O])[O])[O];163.1124:[C]([C])c1c([C])[c]c([C])c(c1[C])[O];167.0702:c1([C])[c]c([C][O])c(c([C])c1[O])[O];177.1274:[C]1([C])[C]([C])O[C]c(c1[c][C])[c][c][C];178.1298:[C]1([C])[C]([C])O[C]c(c1[c][C])[c][c][C];190.0981:c1([C])c2[C][C]([C])O[C]c2c(c([C])[c]1)[O];205.1209:[C]1([C])[C]([C])O[C]c2c1c([C])[c]c([C])c2[O] 222.125594436 CNP0184386 C13H18O3 57.0697:[C4H8]+H+;68.9974:[C3H2O2-H]+;79.0547:[C6H7]+;81.0697:[C6H7+H]+H+;93.0703:[C7H10-H]+;95.0489:[C6H7O]+;97.0644:[C6H7O+H]+H+;98.0682:[C6H10O]+;105.0449:[C7H7O-2H]+;107.0495:[C7H7O]+;111.0444:[C6H8O2-H]+;119.0501:[C8H6O]+H+;119.0845:[C9H13-2H]+;121.0652:[C8H6O+2H]+H+;123.0789:[C8H10O]+H+;125.0584:[C7H8O2]+H+;129.0533:[C6H7O3+H]+H+;135.0432:[C8H8O2-H]+;135.0805:[C9H8O+2H]+H+;149.0223:[C8H7O3-2H]+;149.0593:[C9H10O2-H]+;150.0275:[C8H7O3-H]+;155.0691:[C8H10O3]+H+;163.1124:[C11H12O+2H]+H+;167.0702:[C9H10O3]+H+;177.1274:[C12H15O+H]+H+;178.1298:[C12H15O+2H]+H+;190.0981:[C12H13O2]+H+;205.1209:[C13H16O2]+H+ UHFFFAOYSA WDGGYGTUDYNFNV 697.607724238078 57.0697_282.3;68.9974_178.1;79.0547_156.4;81.0697_282.3;93.0703_238.9;95.0489_169.4;97.0644_260.6;98.0682_97.7;105.0449_215.0;107.0495_738.4;111.0444_119.4;119.0501_108.6;119.0845_238.9;121.0652_145.5;123.0789_102.1;125.0584_136.8;129.0533_143.3;135.0432_175.9;135.0805_134.6;149.0223_586.4;149.0593_564.7;150.0275_134.6;155.0691_110.8;163.1124_93.4;167.0702_110.8;177.1274_999.0;178.1298_95.6;190.0981_217.2;205.1209_260.6 29 50 697 697_CNP0184386 0.6903789583068122 0.7414064425593738 InChI=1S/C13H18O3/c1-8(2)11-7-12(15-5)9(3)6-13(11)16-10(4)14/h6-8H,1-5H3 1324.0;1572.0;1584.0;1584.0;1784.0;1584.0;1324.0;1224.0;1324.0;1684.0;1672.0;1224.0;808.0;1584.0;708.0;908.0;1324.0;720.0;808.0;1672.0;808.0;1772.0;1224.0;796.0;360.0;896.0;1303.0;360.0;843.0 2 57.0697:[C]([C])([C])[c];68.9974:[c]([c])O[C]=O;79.0547:[C]([C])([C])[c][c][c];81.0697:[C]([C])([C])[c][c][c];91.0548:[C]([C])([C])c([c])[c][c];93.0703:[C]([C])([C])c([c])[c][c];95.0489:c([C])([c])c([c])O[C];97.0644:c([C])([c])c([c])O[C];98.0682:c([C])([c])c([c])O[C];105.0699:[C]([C])([C])[c][c][c][c][C];107.0495:c([C])([c])c([c][c])O[C];111.0444:[c]([C])[c][c]OC([C])=O;119.0501:c1([C])[c][c][c][c]c1O[C];119.0845:[C]([C])([C])[c][c][c]c([C])[c];121.0652:c1([C])[c][c][c][c]c1O[C];123.0789:c1([C])[c][c][c][c]c1O[C];125.0584:[C]([C])([C])[c][c]OC([C])=O;133.1:[C]([C])([C])c1[c][c]c([C])[c][c]1;135.0432:c1([C])[c]c([c][c]c1O[C])[O];135.0805:[C]([C])[c][c]c(c([C])[c])O[C];149.0593:c1([C])[c]c([c][c][c]1)OC([C])=O;150.0275:[c]([c][c]OC([C])=O)c([c])O[C];155.0691:c([C])([c][c]OC([C])=O)[c]O[C];163.0418:[c]1[c]c([c][c]c1O[C])OC([C])=O;163.1124:[C]([C])([C])c1[c]c(c([C])[c][c]1)O[C];167.0702:[c]1[c]c([c][c]c1O[C])OC([C])=O;177.1274:[C]([C])([C])c1[c][c]c([C])[c]c1O[C][C];190.0981:[C]([C])([C])c1[c][c]c([C])[c]c1OC([C])=O;205.1209:[C]([C])([C])c1[c]c(c([C])[c]c1O[C][C])O[C] 222.125594436 CNP0376492 C13H18O3 57.0697:[C4H7+H]+H+;68.9974:[C3HO2]+;79.0547:[C6H7]+;81.0697:[C6H8]+H+;91.0548:[C7H9-2H]+;93.0703:[C7H9]+;95.0489:[C6H8O-H]+;97.0644:[C6H8O]+H+;98.0682:[C6H8O+H]+H+;105.0699:[C8H10-H]+;107.0495:[C7H8O-H]+;111.0444:[C6H7O2]+;119.0501:[C8H8O-H]+;119.0845:[C9H11]+;121.0652:[C8H8O]+H+;123.0789:[C8H8O+2H]+H+;125.0584:[C7H10O2-H]+;133.1:[C10H12]+H+;135.0432:[C8H8O2-H]+;135.0805:[C9H12O-H]+;149.0593:[C9H7O2+H]+H+;150.0275:[C8H8O3-2H]+;155.0691:[C8H10O3]+H+;163.0418:[C9H8O3-H]+;163.1124:[C11H15O]+;167.0702:[C9H8O3+2H]+H+;177.1274:[C12H14O+2H]+H+;190.0981:[C12H14O2]+;205.1209:[C13H18O2-H]+ UHFFFAOYSA DGDRPKUDABZVDM 696.7272236350377 57.0697_282.3;68.9974_178.1;79.0547_156.4;81.0697_282.3;91.0548_202.0;93.0703_238.9;95.0489_169.4;97.0644_260.6;98.0682_97.7;105.0699_149.9;107.0495_738.4;111.0444_119.4;119.0501_108.6;119.0845_238.9;121.0652_145.5;123.0789_102.1;125.0584_136.8;133.1_117.3;135.0432_175.9;135.0805_134.6;149.0593_564.7;150.0275_134.6;155.0691_110.8;163.0418_115.1;163.1124_93.4;167.0702_110.8;177.1274_999.0;190.0981_217.2;205.1209_260.6 29 50 697 697_CNP0376492 0.6902079249245832 0.7289475279041365 InChI=1S/C13H18O3/c1-8-6-11(7-9(2)13(8)16)10(3)12(15)4-5-14/h6-7,10,14,16H,4-5H2,1-3H3 1584.0;1572.0;1584.0;1572.0;1324.0;1224.0;1324.0;796.0;808.0;696.0;1572.0;1772.0;1672.0;348.0;448.0;1324.0;808.0;1772.0;696.0;1672.0;1191.0;1572.0;1191.0;1291.0;348.0;360.0 2 79.0547:[c]([C])[c]c([C])[c];81.0697:[c]([C])[c][c][C][C];91.0548:c([C])([c])[c]c([C])[c];93.0703:[c]([C])[c][c][c][c][C];95.0489:[c]([C])c(c([C])[c])[O];97.0644:[c]([C])c(c([C])[c])[O];98.0682:[c]([C])c(c([C])[c])[O];105.0449:[c]1[c][c][c]c([C])c1[O];105.0699:c1([C])[c][c][c]c([C])[c]1;107.0495:[c]1[c][c][c]c([C])c1[O];111.0444:[C]([C]C([C][c][c])=O)[O];119.0501:[c]([C])[c]c([c])[C]([C])[C]=O;119.0845:[c]([C])[c]c([c][c][C])[C][C];121.0652:c1([C])[c][c][c]c([C])c1[O];123.0789:c1([C])[c][c][c]c([C])c1[O];125.0584:[C]([C]C([C]([C])[c][c])=O)[O];133.1:c1([C])[c]c([c]c([C])[c]1)[C][C];135.0432:c([C])([c][c][C]([C])[C]=O)[c][O];135.0805:[c]1[c]c([c]c([C])c1[O])[C][C];149.0593:c([C])([c]c([c])[C]([C])[C]=O)[c][O];163.1124:c1([C])[c]c([c]c([C])c1[O])[C]([C])[C];167.0702:[C]([C]C([C]([C])[c][c][c][c][O])=O)[O];177.1274:c1([C])[c]c([c]c([C])c1[O])[C]([C])[C][C];178.1298:c1([C])[c]c([c]c([C])c1[O])[C]([C])[C][C];190.0981:c1([C])[c]c([c]c([C])c1[O])[C]([C])C([C])=O;205.1209:[C][C]C([C]([C])c1[c]c([C])c(c([C])[c]1)[O])=O 222.125594436 CNP0355822 C13H18O3 79.0547:[C6H6]+H+;81.0697:[C6H8]+H+;91.0548:[C7H7]+;93.0703:[C7H8]+H+;95.0489:[C6H8O-H]+;97.0644:[C6H8O]+H+;98.0682:[C6H8O+H]+H+;105.0449:[C7H6O-H]+;105.0699:[C8H7+H]+H+;107.0495:[C7H6O]+H+;111.0444:[C6H7O2]+;119.0501:[C8H9O-2H]+;119.0845:[C9H12-H]+;121.0652:[C8H9O]+;123.0789:[C8H9O+H]+H+;125.0584:[C7H10O2-H]+;133.1:[C10H11+H]+H+;135.0432:[C8H9O2-2H]+;135.0805:[C9H10O]+H+;149.0593:[C9H10O2-H]+;163.1124:[C11H13O+H]+H+;167.0702:[C9H11O3]+;177.1274:[C12H15O+H]+H+;178.1298:[C12H15O+2H]+H+;190.0981:[C12H14O2]+;205.1209:[C13H16O2]+H+ UHFFFAOYSA AOHGTFWDXLJRRI 685.0191179065739 79.0547_156.4;81.0697_282.3;91.0548_202.0;93.0703_238.9;95.0489_169.4;97.0644_260.6;98.0682_97.7;105.0449_215.0;105.0699_149.9;107.0495_738.4;111.0444_119.4;119.0501_108.6;119.0845_238.9;121.0652_145.5;123.0789_102.1;125.0584_136.8;133.1_117.3;135.0432_175.9;135.0805_134.6;149.0593_564.7;163.1124_93.4;167.0702_110.8;177.1274_999.0;178.1298_95.6;190.0981_217.2;205.1209_260.6 26 50 697 697_CNP0355822 0.7033995011696298 0.7247310733737697 InChI=1S/C13H18O3/c1-9(2)7-12(15)13(16)8-10-3-5-11(14)6-4-10/h3-6,9,12,14-15H,7-8H2,1-2H3 348.0;1572.0;1772.0;808.0;448.0;708.0;708.0;1672.0;348.0;1572.0;908.0;1191.0;1584.0;1572.0;348.0;1684.0;808.0;1772.0;1672.0;1584.0;448.0;1684.0;1784.0;708.0;360.0 2 57.0697:[C]([C])([C])[C];79.0547:[c][c]c([c][c])[C];81.0697:[c][c]c([c][c])[C];91.0548:[c]1[c]c([c][c][c]1)[C];95.0489:[c]1[c][c][c][c]c1[O];97.0644:[C]([C])([C])[C][C][C]=O;98.0682:[C]([C])([C])[C][C][C]=O;105.0449:[c][c]c([c][c])[C][C]=O;107.0495:[c]1[c]c([c][c]c1[O])[C];111.0444:c([c])([c])[C]C([C][O])=O;119.0501:[c]1[c]c([c][c][c]1)[C][C]=O;121.0652:[c]1[c]c([c][c]c1[O])[C][C];123.0789:[C]([C])([C])[C][C]C([C][c])=O;125.0584:[c][c][c][C]C([C]([C])[O])=O;135.0432:[c]1[c]c([c][c]c1[O])[C][C]=O;135.0805:[C]([C])([C])[C][C]C([C][c][c])=O;149.0593:[c]1[c]c([c][c][c]1)[C]C([C][O])=O;150.0275:[c]([c][c][C]C([C][O])=O)c([c])[O];155.0691:[c]([c][c][C]C([C]([C])[O])=O)[c][O];163.1124:[c][c]c([c])[C]C([C][C][C]([C])[C])=O;167.0702:[c]1[c]c([c][c]c1[O])[C]C([C][O])=O;177.1274:[c][c]c([c][c])[C]C([C][C][C]([C])[C])=O;178.1298:[c][c]c([c][c])[C]C([C][C][C]([C])[C])=O;190.0981:[c]1[c]c([c][c][c]1)[C]C([C]([C][C][C])[O])=O;205.1209:[c]1[c]c([c][c][c]1)[C]C([C]([C][C]([C])[C])[O])=O 222.125594436 CNP0174079 C13H18O3 57.0697:[C4H9]+;79.0547:[C6H6]+H+;81.0697:[C6H6+2H]+H+;91.0548:[C7H5+H]+H+;95.0489:[C6H5O+H]+H+;97.0644:[C6H9O]+;98.0682:[C6H9O]+H+;105.0449:[C7H6O-H]+;107.0495:[C7H7O]+;111.0444:[C6H6O2]+H+;119.0501:[C8H4O+2H]+H+;121.0652:[C8H7O+H]+H+;123.0789:[C8H11O]+;125.0584:[C7H8O2]+H+;135.0432:[C8H7O2]+;135.0805:[C9H12O-H]+;149.0593:[C9H7O2+H]+H+;150.0275:[C8H8O3-2H]+;155.0691:[C8H9O3+H]+H+;163.1124:[C11H14O]+H+;167.0702:[C9H9O3+H]+H+;177.1274:[C12H15O+H]+H+;178.1298:[C12H15O+2H]+H+;190.0981:[C12H13O2]+H+;205.1209:[C13H16O2]+H+ UHFFFAOYSA SLNHMMCYWVZCLE 681.0567586797176 57.0697_282.3;79.0547_156.4;81.0697_282.3;91.0548_202.0;95.0489_169.4;97.0644_260.6;98.0682_97.7;105.0449_215.0;107.0495_738.4;111.0444_119.4;119.0501_108.6;121.0652_145.5;123.0789_102.1;125.0584_136.8;135.0432_175.9;135.0805_134.6;149.0593_564.7;150.0275_134.6;155.0691_110.8;163.1124_93.4;167.0702_110.8;177.1274_999.0;178.1298_95.6;190.0981_217.2;205.1209_260.6 25 50 697 697_CNP0174079 0.7083005604871989 0.7122041413663978 InChI=1S/C13H18O3/c1-4-6-10(2)16-13(14)11-7-5-8-12(9-11)15-3/h5,7-10H,4,6H2,1-3H3 708.0;808.0;1584.0;460.0;1572.0;908.0;796.0;1291.0;1967.0;1191.0;896.0;1303.0;720.0;360.0;348.0;843.0;1572.0;1103.0;1203.0;2067.0;1572.0;360.0;2167.0;1772.0 2 57.0697:[C]([C])[C][C];68.9974:[c]([c])C(=O)[O];95.0489:[c]1[c][c]c([c][c]1)[O];97.0644:[C]([C])[C][C]([C])O[C];98.0682:[C]([C])[C][C]([C])O[C];105.0449:[c]1[c][c][c][c]c1[C]=O;107.0495:[c]1[c][c]c([c][c]1)O[C];111.0444:[C]([C])([C])OC([c][c])=O;119.0501:[c]1[c][c]c([c]c1[C])O[C];121.0652:[c]1[c][c]c([c]c1[C])O[C];123.0789:[C]([C])[C][C]([C])O[C][c][c];125.0584:[C]([C])[C]([C])OC([c][c])=O;135.0432:[c]1[c][c]c([c]c1[C]=O)O[C];135.0805:[C]([C])[C][C]([C])O[C]c([c])[c];143.0698:[C]([C])OC([c][c][c]O[C])=O;149.0593:[c]1[c][c][c][c]c1C(=O)O[C][C];150.0275:[c]1[c][c]c([c]c1C(=O)[O])O[C];155.0691:[C]([C])([C])OC([c][c][c]O[C])=O;163.0418:[c]1[c][c]c([c]c1C(=O)O[C])O[C];163.1124:[C]([C])[C][C]([C])O[C]c([c][c][c])[c];167.0702:[c]1[c][c]c([c]c1C(=O)O[C])O[C];177.1274:[C]([C])[C][C]([C])O[C]c1[c][c][c][c][c]1;190.0981:[C]([C])[C][C]([C])OC(c1[c][c][c][c][c]1)=O;205.1209:[C]([C])[C][C]([C])O[C]c1[c][c][c]c([c]1)O[C] 222.125594436 CNP0050705 C13H18O3 57.0697:[C4H8]+H+;68.9974:[C3HO2]+;95.0489:[C6H4O+2H]+H+;97.0644:[C6H11O-2H]+;98.0682:[C6H11O-H]+;105.0449:[C7H4O]+H+;107.0495:[C7H7O]+;111.0444:[C6H7O2]+;119.0501:[C8H7O]+;121.0652:[C8H7O+H]+H+;123.0789:[C8H12O-H]+;125.0584:[C7H9O2]+;135.0432:[C8H7O2]+;135.0805:[C9H13O-2H]+;143.0698:[C7H8O3+2H]+H+;149.0593:[C9H7O2+H]+H+;150.0275:[C8H7O3-H]+;155.0691:[C8H10O3]+H+;163.0418:[C9H8O3-H]+;163.1124:[C11H15O]+;167.0702:[C9H8O3+2H]+H+;177.1274:[C12H14O+2H]+H+;190.0981:[C12H14O2]+;205.1209:[C13H18O2-H]+ UHFFFAOYSA WBZAPDILHGGLRV 669.2847345143595 57.0697_282.3;68.9974_178.1;95.0489_169.4;97.0644_260.6;98.0682_97.7;105.0449_215.0;107.0495_738.4;111.0444_119.4;119.0501_108.6;121.0652_145.5;123.0789_102.1;125.0584_136.8;135.0432_175.9;135.0805_134.6;143.0698_99.9;149.0593_564.7;150.0275_134.6;155.0691_110.8;163.0418_115.1;163.1124_93.4;167.0702_110.8;177.1274_999.0;190.0981_217.2;205.1209_260.6 24 50 697 697_CNP0050705 0.6739065892757713 0.7090391010830775 InChI=1S/C13H18O3/c14-10-5-4-8-13(15)16-11-9-12-6-2-1-3-7-12/h1-3,6-7,14H,4-5,8-11H2 808.0;348.0;448.0;1684.0;348.0;448.0;1584.0;1191.0;1684.0;1784.0;1191.0;1291.0;348.0;360.0;360.0;1684.0;908.0;360.0;460.0;908.0;1672.0;1191.0 2 57.0697:[C]([C][C])[C];79.0547:[c]1[c][c][c][c][c]1;81.0697:[c]([c])c([c])[C][C];91.0548:[c]1[c][c][c]c([c]1)[C];93.0703:[c]1[c][c][c]c([c]1)[C];95.0489:[c]([c])c([c])[C][C][O];97.0644:[c]([c])c([c])[C][C][O];98.0682:[c]([c])c([c])[C][C][O];105.0699:[c]1[c][c][c]c([c]1)[C][C];107.0495:[c]([c])c([c][c])[C][C][O];111.0444:[C]([C][C]C(=O)O[C])[C];121.0652:[c]1[c][c][c]c([c]1)[C][C][O];123.0789:[c]1[c][c][c]c([c]1)[C][C][O];125.0584:[C]([C][C]C(=O)O[C][C])[C];135.0432:[c]([c])c([c][c])[C][C]O[C]=O;135.0805:[c]1[c][c][c]c([c]1)[C][C]O[C];149.0593:[c]1[c][c][c]c([c]1)[C][C]O[C]=O;163.1124:[c]1[c][c][c]c([c]1)[C][C]O[C][C][C];177.1274:[c]1[c][c][c]c([c]1)[C][C]O[C][C][C][C];178.1298:[c]1[c][c][c]c([c]1)[C][C]O[C][C][C][C];190.0981:[c]1[c][c][c]c([c]1)[C][C]OC([C][C][C])=O;205.1209:[c]1[c][c][c]c([c]1)[C][C]OC([C][C][C][C])=O 222.125594436 CNP0202563 C13H18O3 57.0697:[C4H7+H]+H+;79.0547:[C6H5+H]+H+;81.0697:[C6H7+H]+H+;91.0548:[C7H7]+;93.0703:[C7H7+H]+H+;95.0489:[C6H7O]+;97.0644:[C6H7O+H]+H+;98.0682:[C6H7O+2H]+H+;105.0699:[C8H9]+;107.0495:[C7H8O-H]+;111.0444:[C6H9O2-2H]+;121.0652:[C8H9O]+;123.0789:[C8H9O+H]+H+;125.0584:[C7H11O2-2H]+;135.0432:[C8H8O2-H]+;135.0805:[C9H9O+H]+H+;149.0593:[C9H9O2]+;163.1124:[C11H13O+H]+H+;177.1274:[C12H15O+H]+H+;178.1298:[C12H15O+2H]+H+;190.0981:[C12H14O2]+;205.1209:[C13H16O2]+H+ UHFFFAOYSA WUNCYYUGDLQEPH 666.3104283811697 57.0697_282.3;79.0547_156.4;81.0697_282.3;91.0548_202.0;93.0703_238.9;95.0489_169.4;97.0644_260.6;98.0682_97.7;105.0699_149.9;107.0495_738.4;111.0444_119.4;121.0652_145.5;123.0789_102.1;125.0584_136.8;135.0432_175.9;135.0805_134.6;149.0593_564.7;163.1124_93.4;177.1274_999.0;178.1298_95.6;190.0981_217.2;205.1209_260.6 22 50 697 697_CNP0202563 0.6786511732774271 0.6968305016344987 InChI=1S/C13H18O3/c1-9(2)5-6-10-7-11(15-3)8-12(16-4)13(10)14/h5,7-8,14H,6H2,1-4H3 448.0;1684.0;1572.0;1224.0;1684.0;1324.0;1572.0;1672.0;1772.0;1584.0;1672.0;1324.0;1784.0;1584.0;1584.0;1224.0;1572.0;1224.0;708.0;1572.0;1324.0;708.0;908.0;448.0;1172.0;1684.0;348.0;360.0;360.0 2 57.0697:C([C])([C])=[C];68.9974:c([c])([c][O])[O];79.0547:[C]([C]=[C][C])[c][c];81.0697:[C]([C]=C([C])[C])[c];91.0548:[C]([C]=C([C])[C])[c][c];93.0703:[C]([C]=C([C])[C])[c][c];95.0489:[c]([C])[c]c([c])O[C];97.0644:[c]([C])[c]c([c])O[C];98.0682:[c]([C])[c]c([c])O[C];105.0699:[C]([C]=C([C])[C])c([c])[c];107.0495:[C]([C]=[C][C])c([c])[c][O];111.0444:c([c])([c][c]O[C])O[C];119.0501:[C]([C]=C([C])[C])[c]c([c])[O];119.0845:[C]([C]=C([C])[C])[c][c][c][c];121.0652:[C]([C]=C([C])[C])[c]c([c])[O];123.0789:[C]([C]=C([C])[C])c([c])[c][O];125.0584:c([C])([c])c(c([c])O[C])[O];129.0533:[c]([c]c([c][O])O[C])O[C];135.0432:c1([C])[c][c][c]c(c1[O])O[C];135.0805:[C]([C]=[C][C])[c][c]c([c])O[C];143.0698:c([c])([c]c([c][O])O[C])O[C];149.0593:c1([C])[c]c([c]c([c]1)O[C])O[C];150.0275:c1([C])[c]c([c]c(c1[O])O[C])[O];155.0691:[c]1[c]c([c]c(c1[O])O[C])O[C];163.0418:[C]([C])c1[c]c([c]c(c1[O])O[C])[O];163.1124:[C]([C]=C([C])[C])c([c])[c]c([c])O[C];167.0702:c1([C])[c]c([c]c(c1[O])O[C])O[C];190.0981:[C]([C]=C([C])[C])c1[c][c][c]c(c1[O])O[C];205.1209:[C]([C]=C([C])[C])c1[c]c([c]c([c]1)O[C])O[C] 222.125594436 CNP0176948 C13H18O3 57.0697:[C4H7+H]+H+;68.9974:[C3H2O2-H]+;79.0547:[C6H7]+;81.0697:[C6H9]+;91.0548:[C7H8-H]+;93.0703:[C7H10-H]+;95.0489:[C6H7O]+;97.0644:[C6H7O+H]+H+;98.0682:[C6H7O+2H]+H+;105.0699:[C8H9]+;107.0495:[C7H8O-H]+;111.0444:[C6H8O2-H]+;119.0501:[C8H9O-2H]+;119.0845:[C9H10]+H+;121.0652:[C8H9O]+;123.0789:[C8H11O]+;125.0584:[C7H8O2]+H+;129.0533:[C6H8O3]+H+;135.0432:[C8H7O2]+;135.0805:[C9H11O]+;143.0698:[C7H9O3+H]+H+;149.0593:[C9H9O2]+;150.0275:[C8H8O3-2H]+;155.0691:[C8H9O3+H]+H+;163.0418:[C9H9O3-2H]+;163.1124:[C11H13O+H]+H+;167.0702:[C9H11O3]+;190.0981:[C12H14O2]+;205.1209:[C13H16O2]+H+ UHFFFAOYSA DLLRROVHIODGPI 654.8375531672489 57.0697_282.3;68.9974_178.1;79.0547_156.4;81.0697_282.3;91.0548_202.0;93.0703_238.9;95.0489_169.4;97.0644_260.6;98.0682_97.7;105.0699_149.9;107.0495_738.4;111.0444_119.4;119.0501_108.6;119.0845_238.9;121.0652_145.5;123.0789_102.1;125.0584_136.8;129.0533_143.3;135.0432_175.9;135.0805_134.6;143.0698_99.9;149.0593_564.7;150.0275_134.6;155.0691_110.8;163.0418_115.1;163.1124_93.4;167.0702_110.8;190.0981_217.2;205.1209_260.6 29 50 697 697_CNP0176948 0.66920126858266 0.695374620356903 InChI=1S/C13H18O3/c1-9(2)5-6-10-7-11(14)8-12(15-3)13(10)16-4/h5,7-8,14H,6H2,1-4H3 448.0;1684.0;1572.0;1224.0;1684.0;1324.0;1836.0;1936.0;2036.0;1584.0;1672.0;1572.0;1772.0;1584.0;1572.0;1224.0;1572.0;1224.0;708.0;1324.0;1324.0;708.0;908.0;448.0;1172.0;1684.0;348.0;360.0;360.0 2 57.0697:C([C])([C])=[C];68.9974:[c]([c][c][O])[O];79.0547:[C]([C]=[C][C])[c][c];81.0697:[C]([C]=C([C])[C])[c];91.0548:[C]([C]=C([C])[C])[c][c];93.0703:[C]([C]=C([C])[C])[c][c];95.0489:[C]([C])c([c])[c]O[C];97.0644:[C]([C])c([c])[c]O[C];98.0682:[C]([C])c([c])[c]O[C];105.0699:[C]([C]=C([C])[C])c([c])[c];107.0495:[C]([C]=[C][C])[c][c][c][O];111.0444:c([C])([c][c][O])[c]O[C];119.0501:[C]([C]=[C][C])[c][c]c([c])[O];119.0845:[C]([C]=C([C])[C])[c][c][c][c];121.0652:[C]([C]=[C][C])[c][c]c([c])[O];123.0789:[C]([C]=C([C])[C])[c][c][c][O];125.0584:[c]([C])c(c([c])O[C])O[C];129.0533:[c]([c]c([c]O[C])O[C])[O];135.0432:c1([C])[c]c([c][c]c1O[C])[O];135.0805:[C]([C]=C([C])[C])[c][c]c([c])[O];143.0698:c([c])([c]c([c]O[C])O[C])[O];149.0593:c1([C])[c][c][c]c(c1O[C])O[C];150.0275:c1([C])[c]c([c]c(c1O[C])[O])[O];155.0691:[c]1[c]c([c]c(c1O[C])O[C])[O];163.0418:[C]([C])c1[c]c([c]c(c1O[C])[O])[O];163.1124:[C]([C]=C([C])[C])c([c])c([c][c])O[C];167.0702:c1([C])[c]c([c]c(c1O[C])O[C])[O];190.0981:[C]([C]=C([C])[C])c1[c]c([c][c]c1O[C])[O];205.1209:[C]([C]=C([C])[C])c1[c][c][c]c(c1O[C])O[C] 222.125594436 CNP0132724 C13H18O3 57.0697:[C4H7+H]+H+;68.9974:[C3H2O2-H]+;79.0547:[C6H7]+;81.0697:[C6H9]+;91.0548:[C7H8-H]+;93.0703:[C7H10-H]+;95.0489:[C6H7O]+;97.0644:[C6H7O+H]+H+;98.0682:[C6H7O+2H]+H+;105.0699:[C8H9]+;107.0495:[C7H8O-H]+;111.0444:[C6H7O2]+;119.0501:[C8H9O-2H]+;119.0845:[C9H10]+H+;121.0652:[C8H9O]+;123.0789:[C8H11O]+;125.0584:[C7H9O2]+;129.0533:[C6H8O3]+H+;135.0432:[C8H7O2]+;135.0805:[C9H12O-H]+;143.0698:[C7H9O3+H]+H+;149.0593:[C9H9O2]+;150.0275:[C8H8O3-2H]+;155.0691:[C8H9O3+H]+H+;163.0418:[C9H9O3-2H]+;163.1124:[C11H13O+H]+H+;167.0702:[C9H11O3]+;190.0981:[C12H14O2]+;205.1209:[C13H16O2]+H+ UHFFFAOYSA CKJZJFCBROARQA 653.4694073537598 57.0697_282.3;68.9974_178.1;79.0547_156.4;81.0697_282.3;91.0548_202.0;93.0703_238.9;95.0489_169.4;97.0644_260.6;98.0682_97.7;105.0699_149.9;107.0495_738.4;111.0444_119.4;119.0501_108.6;119.0845_238.9;121.0652_145.5;123.0789_102.1;125.0584_136.8;129.0533_143.3;135.0432_175.9;135.0805_134.6;143.0698_99.9;149.0593_564.7;150.0275_134.6;155.0691_110.8;163.0418_115.1;163.1124_93.4;167.0702_110.8;190.0981_217.2;205.1209_260.6 29 50 697 697_CNP0132724 0.667745265307803 0.6945923317146374 InChI=1S/C13H18O3/c1-9(2)7-12(15)13(16)8-10-3-5-11(14)6-4-10/h3-6,9,13-14,16H,7-8H2,1-2H3 348.0;808.0;1772.0;1572.0;1772.0;1672.0;808.0;448.0;708.0;1584.0;708.0;448.0;1684.0;1784.0;708.0;348.0;360.0;1572.0;708.0;908.0;1584.0;1572.0;1672.0;1684.0 2 57.0697:[C]([C])([C])[C];79.0547:[c][c]c([c][c])[C];81.0697:[c][c]c([c][c])[C];91.0548:[c]1[c]c([c][c][c]1)[C];95.0489:[c]1[c][c][c][c]c1[O];97.0644:[C]([C])([C])[C]C([C])=O;98.0682:[C]([C])([C])[C]C([C])=O;107.0495:[c]1[c]c([c][c]c1[O])[C];111.0444:c([c])([c])[C][C]([C]=O)[O];119.0501:[c]1[c]c([c][c][c]1)[C][C][O];121.0652:[c]1[c]c([c][c][c]1)[C][C][O];123.0789:[C]([C])([C])[C]C([C][C][c])=O;125.0584:[c][c][c][C][C](C([C])=O)[O];135.0432:[c][c]c([c][c])[C][C]([C]=O)[O];135.0805:[C]([C])([C])[C]C([C][C][c][c])=O;149.0593:[c]1[c]c([c][c][c]1)[C][C]([C]=O)[O];150.0275:[c]([c][c][C][C]([C]=O)[O])c([c])[O];155.0691:[c]([c][c][C][C](C([C])=O)[O])[c][O];163.1124:[c][c]c([c])[C][C]C([C][C]([C])[C])=O;167.0702:[c]1[c]c([c][c]c1[O])[C][C]([C]=O)[O];177.1274:[c][c]c([c][c])[C][C]C([C][C]([C])[C])=O;178.1298:[c][c]c([c][c])[C][C]C([C][C]([C])[C])=O;190.0981:[c]1[c]c([c][c][c]1)[C][C](C([C][C][C])=O)[O];205.1209:[c]1[c]c([c][c][c]1)[C][C](C([C][C]([C])[C])=O)[O] 222.125594436 CNP0109697 C13H18O3 57.0697:[C4H9]+;79.0547:[C6H6]+H+;81.0697:[C6H6+2H]+H+;91.0548:[C7H5+H]+H+;95.0489:[C6H5O+H]+H+;97.0644:[C6H9O]+;98.0682:[C6H9O]+H+;107.0495:[C7H7O]+;111.0444:[C6H6O2]+H+;119.0501:[C8H6O]+H+;121.0652:[C8H6O+2H]+H+;123.0789:[C8H11O]+;125.0584:[C7H8O2]+H+;135.0432:[C8H8O2-H]+;135.0805:[C9H12O-H]+;149.0593:[C9H7O2+H]+H+;150.0275:[C8H8O3-2H]+;155.0691:[C8H9O3+H]+H+;163.1124:[C11H14O]+H+;167.0702:[C9H9O3+H]+H+;177.1274:[C12H15O+H]+H+;178.1298:[C12H15O+2H]+H+;190.0981:[C12H13O2]+H+;205.1209:[C13H16O2]+H+ UHFFFAOYSA IHPFAGHGAJFPOT 652.7342616057334 57.0697_282.3;79.0547_156.4;81.0697_282.3;91.0548_202.0;95.0489_169.4;97.0644_260.6;98.0682_97.7;107.0495_738.4;111.0444_119.4;119.0501_108.6;121.0652_145.5;123.0789_102.1;125.0584_136.8;135.0432_175.9;135.0805_134.6;149.0593_564.7;150.0275_134.6;155.0691_110.8;163.1124_93.4;167.0702_110.8;177.1274_999.0;178.1298_95.6;190.0981_217.2;205.1209_260.6 24 50 697 697_CNP0109697 0.693065311077089 0.6907468400688319 InChI=1S/C13H18O3/c1-9-5-6-11(15)12(3,4)13(9,16)8-7-10(2)14/h5,7-8,16H,6H2,1-4H3 1639.0;1156.0;1903.0;1703.0;1144.0;1044.0;1244.0;960.0;808.0;960.0;796.0;1056.0;1156.0;1520.0;708.0;360.0;1244.0;1044.0;1156.0;1056.0;796.0;960.0;1244.0;708.0 2 57.0697:[C]([C])([C])[C];79.0547:[C]([C])[C][C]([C])[C];81.0697:[C]([C])[C][C]([C])[C];95.0489:[C](=[C])[C](C([C])=[C])[O];97.0644:[C]([C])C([C]([C])[C])=O;98.0682:[C]([C])C([C]([C])[C])=O;105.0449:[C](=[C]C([C])=O)[C][C][C];107.0495:[C]([C]=[C])C([C]([C])[C])=O;111.0444:[C]([C]=C([C])[C][O])[C]=O;119.0501:[C](=[C]C([C])=O)[C]C([C])=[C];121.0652:[C](=[C]C([C])=O)[C]C([C])=[C];123.0789:[C]([C]=[C][C])C([C]([C])[C])=O;125.0584:[C](=[C]C([C])=O)[C]([C][C])[O];135.0432:[C][C]=[C][C]([C]=[C]C([C])=O)[O];135.0805:[C]1[C]=C([C])[C]C([C])([C])C1=O;149.0593:[C](=[C]C([C])=O)[C]C([C])([C])[C]=O;155.0691:[C](=[C][C]=O)[C](C([C])([C])[C]=O)[O];163.0418:[C]([C]=[C][C]([C]=[C]C([C])=O)[O])[C]=O;163.1124:[C]1[C]=C([C])[C]([C]=[C])C([C])([C])C1=O;167.0702:[C](=[C]C([C])=O)[C](C([C])([C])[C]=O)[O];177.1274:[C][C]=C([C])[C]([C]=[C]C([C])=O)[C]([C])[C];178.1298:[C][C]=C([C])[C]([C]=[C]C([C])=O)[C]([C])[C];190.0981:[C]1[C]=[C][C]([C]=[C]C([C])=O)C([C])([C])C1=O;205.1209:[C]1[C]=C([C])[C]([C]=[C]C([C])=O)C([C])([C])C1=O 222.125594436 CNP0134682 C13H18O3 57.0697:[C4H6+2H]+H+;79.0547:[C6H9-2H]+;81.0697:[C6H9]+;95.0489:[C6H7O]+;97.0644:[C6H9O]+;98.0682:[C6H9O]+H+;105.0449:[C7H7O-2H]+;107.0495:[C7H9O-2H]+;111.0444:[C6H7O2]+;119.0501:[C8H8O-H]+;121.0652:[C8H8O]+H+;123.0789:[C8H12O-H]+;125.0584:[C7H9O2]+;135.0432:[C8H9O2-2H]+;135.0805:[C9H11O]+;149.0593:[C9H10O2-H]+;155.0691:[C8H9O3+H]+H+;163.0418:[C9H9O3-2H]+;163.1124:[C11H13O+H]+H+;167.0702:[C9H12O3-H]+;177.1274:[C12H16O]+H+;178.1298:[C12H16O+H]+H+;190.0981:[C12H13O2]+H+;205.1209:[C13H16O2]+H+ UHFFFAOYSA DQGCBLMFMOHLGX 649.1205100059431 57.0697_282.3;79.0547_156.4;81.0697_282.3;95.0489_169.4;97.0644_260.6;98.0682_97.7;105.0449_215.0;107.0495_738.4;111.0444_119.4;119.0501_108.6;121.0652_145.5;123.0789_102.1;125.0584_136.8;135.0432_175.9;135.0805_134.6;149.0593_564.7;155.0691_110.8;163.0418_115.1;163.1124_93.4;167.0702_110.8;177.1274_999.0;178.1298_95.6;190.0981_217.2;205.1209_260.6 24 50 697 697_CNP0134682 0.7906776303244489 0.6900268221928659 InChI=1S/C13H18O3/c1-9(14)4-5-11-12(2,3)6-10(15)7-13(11)8-16-13/h4-5,11H,6-8H2,1-3H3 696.0;1244.0;1044.0;1244.0;1044.0;796.0;696.0;1244.0;1044.0;1244.0;796.0;696.0;1244.0;1244.0;1244.0;1160.0;1144.0;1604.0;1244.0;1068.0;696.0;1451.0;1416.0;1168.0;820.0 2 57.0697:[C]([C])([C])[C];79.0547:[C](=[C])[C][C]([C])[C];81.0697:[C](=[C])[C][C]([C])[C];93.0703:[C](=[C])[C]C([C])([C])[C];95.0489:[C](=[C])[C]C1([C])[C]O1;97.0644:C([C][C]([C])[C])([C])=O;98.0682:C([C][C]([C])[C])([C])=O;107.0495:[C](=[C][C]=O)[C][C]([C])[C];111.0444:C([C])([C]C1([C]O1)[C])=O;121.0652:[C](=[C][C]=O)[C]C([C])([C])[C];123.0789:[C](=[C]C([C])=O)[C][C]([C])[C];125.0584:[C](=[C]C([C])=O)[C][C]1[C]O1;135.0432:[C](=[C])[C]C1([C]C([C])=O)[C]O1;135.0805:[C](=[C])[C](C([C])([C])[C])[C]1[C]O1;149.0223:[C](=[C][C]=O)[C]C1([C][C]=O)[C]O1;149.0593:C1([C][C]([C])[C]([C])C2([C]1)[C]O2)=O;150.0275:[C](=[C][C]=O)[C]C1([C][C]=O)[C]O1;155.0691:[C](=[C]C([C])=O)[C][C]([C][C]=O)[O];163.0418:[C](=[C][C]=O)[C]C1([C]C([C])=O)[C]O1;163.1124:[C](=[C])[C]1C([C])([C])[C]C([C][C]1[C])=O;167.0702:[C](=[C]C([C])=O)[C]C1([C][C]=O)[C]O1;177.1274:[C](=[C][C][C])[C]1C([C])([C])[C]C([C][C]1)=O;178.1298:[C](=[C]C([C])=O)[C](C([C])([C])[C])[C]([C])[C];190.0981:[C](=[C][C]=O)[C]1C([C])([C])[C]C([C][C]1[C])=O;205.1209:[C](=[C]C([C])=O)[C]1C([C])([C])[C]C([C][C]1[C])=O 222.125594436 CNP0154217 C13H18O3 57.0697:[C4H8]+H+;79.0547:[C6H9-2H]+;81.0697:[C6H9]+;93.0703:[C7H11-2H]+;95.0489:[C6H7O]+;97.0644:[C6H10O-H]+;98.0682:[C6H10O]+;107.0495:[C7H9O-2H]+;111.0444:[C6H7O2]+;121.0652:[C8H11O-2H]+;123.0789:[C8H12O-H]+;125.0584:[C7H8O2]+H+;135.0432:[C8H9O2-2H]+;135.0805:[C9H13O-2H]+;149.0223:[C8H7O3-2H]+;149.0593:[C9H11O2-2H]+;150.0275:[C8H7O3-H]+;155.0691:[C8H8O3+2H]+H+;163.0418:[C9H9O3-2H]+;163.1124:[C11H15O]+;167.0702:[C9H10O3]+H+;177.1274:[C12H16O]+H+;178.1298:[C12H18O]+;190.0981:[C12H15O2-H]+;205.1209:[C13H18O2-H]+ UHFFFAOYSA GWQJXYUIGNJSHB 648.4438824142571 57.0697_282.3;79.0547_156.4;81.0697_282.3;93.0703_238.9;95.0489_169.4;97.0644_260.6;98.0682_97.7;107.0495_738.4;111.0444_119.4;121.0652_145.5;123.0789_102.1;125.0584_136.8;135.0432_175.9;135.0805_134.6;149.0223_586.4;149.0593_564.7;150.0275_134.6;155.0691_110.8;163.0418_115.1;163.1124_93.4;167.0702_110.8;177.1274_999.0;178.1298_95.6;190.0981_217.2;205.1209_260.6 25 50 697 697_CNP0154217 0.7543278113398519 0.6898466897036568 InChI=1S/C13H18O3/c1-9(14)16-12-5-3-4-10-8-11(15)6-7-13(10,12)2/h8,12H,3-7H2,1-2H3 1156.0;1244.0;1539.0;1420.0;1044.0;1144.0;1408.0;1244.0;1256.0;796.0;1592.0;1244.0;1256.0;796.0;696.0;1592.0;1256.0;1256.0;796.0;1244.0;1656.0;1244.0;360.0;1144.0;1539.0;1439.0;1191.0;843.0 2 57.0697:[C][C][C][C];68.9974:[C]([C])O[C]=O;91.0548:[C]1[C][C][C]=[C][C]1[C];93.0703:[C]1[C][C][C][C]([C])[C]1;95.0489:[C]([C])[C]=[C]C([C])=O;97.0644:[C]([C])[C]=[C]C([C])=O;98.0682:[C]([C]C([C])=O)[C][C];105.0449:[C]1[C]C([C]=C([C])[C]1)=O;105.0699:[C]1[C][C][C][C]([C])C1=[C];107.0495:[C]1[C]C([C]=[C][C]1[C])=O;111.0444:C([C])(=O)O[C]([C])[C][C];119.0501:[C]([C])C1=[C]C([C][C][C]1)=O;119.0845:[C]1[C][C][C]C([C])([C])C1=[C];121.0652:[C]1[C]C([C]=C([C])[C]1[C])=O;123.0789:[C]1[C]C([C]=C([C])[C]1[C])=O;125.0584:C([C])(=O)O[C]([C])[C]([C])[C];133.1:[C]1[C][C][C]C([C])([C][C])C1=[C];135.0432:[C]1[C]C([C]=[C]C1([C])[C][O])=O;135.0805:[C]([C])C1=[C]C([C][C][C]1[C])=O;149.0593:[C]1[C][C][C]([C]([C])C1=[C])O[C]=O;155.0691:[C]([C][C]=O)[C]([C])[C]OC([C])=O;163.0418:[C]1[C]C([C]=[C]C1([C])[C]O[C]=O)=O;163.1124:[C]1[C][C][C]C2([C])[C][C]C([C]=C12)=O;167.0702:[C]1[C]C([C]=[C]C1([C])[C]O[C]=O)=O;177.1274:[C]1[C][C][C](C([C])([C][C])C1=[C])O[C][C];178.1298:[C]1[C][C][C](C([C])([C][C])C1=[C])O[C][C];190.0981:[C]1[C][C][C](C2([C])[C][C]C([C]=C12)=O)O[C];205.1209:[C]1[C][C][C](C2([C])[C][C]C([C]=C12)=O)O[C][C] 222.125594436 CNP0115610 C13H18O3 57.0697:[C4H7+H]+H+;68.9974:[C3H3O2-2H]+;91.0548:[C7H8-H]+;93.0703:[C7H10-H]+;95.0489:[C6H7O]+;97.0644:[C6H7O+H]+H+;98.0682:[C6H8O+H]+H+;105.0449:[C7H7O-2H]+;105.0699:[C8H11-2H]+;107.0495:[C7H8O-H]+;111.0444:[C6H9O2-2H]+;119.0501:[C8H9O-2H]+;119.0845:[C9H13-2H]+;121.0652:[C8H10O-H]+;123.0789:[C8H10O]+H+;125.0584:[C7H11O2-2H]+;133.1:[C10H15-2H]+;135.0432:[C8H9O2-2H]+;135.0805:[C9H12O-H]+;149.0593:[C9H11O2-2H]+;155.0691:[C8H11O3]+;163.0418:[C9H9O3-2H]+;163.1124:[C11H15O]+;167.0702:[C9H9O3+H]+H+;177.1274:[C12H18O-H]+;178.1298:[C12H18O]+;190.0981:[C12H15O2-H]+;205.1209:[C13H18O2-H]+ UHFFFAOYSA IZUFGEIDJGKEJU 648.2746052109732 57.0697_282.3;68.9974_178.1;91.0548_202.0;93.0703_238.9;95.0489_169.4;97.0644_260.6;98.0682_97.7;105.0449_215.0;105.0699_149.9;107.0495_738.4;111.0444_119.4;119.0501_108.6;119.0845_238.9;121.0652_145.5;123.0789_102.1;125.0584_136.8;133.1_117.3;135.0432_175.9;135.0805_134.6;149.0593_564.7;155.0691_110.8;163.0418_115.1;163.1124_93.4;167.0702_110.8;177.1274_999.0;178.1298_95.6;190.0981_217.2;205.1209_260.6 28 50 697 697_CNP0115610 0.7475223006990899 0.6687819108366118 InChI=1S/C13H18O3/c1-9(14)10-4-5-12(15)11(8-10)6-7-13(2,3)16/h4-5,8,15-16H,6-7H2,1-3H3 808.0;348.0;1784.0;1584.0;1684.0;896.0;1572.0;808.0;1324.0;1684.0;1784.0;796.0;708.0;360.0;696.0;1224.0;796.0;696.0;896.0;1324.0;348.0;1191.0 2 57.0697:[C]([C])([C])[C];79.0547:[C]([C][c])[C]([C])[C];81.0697:[C]([C][c])[C]([C])[C];93.0703:[C]([C][c][c])[C]([C])[C];95.0489:[c]1[c][c][c][c]c1[O];97.0644:[C]([C][c][c])[C]([C])[O];98.0682:[C]([C][c])C([C])([C])[O];105.0449:[c]1[c][c][c]c([C])c1[O];107.0495:[c]1[c][c][c]c([C])c1[O];111.0444:[c]([c][c]C([C])=O)[c][O];119.0501:[c]1[c][c][c]c([C][C])c1[O];121.0652:[c]1[c][c][c]c([C][C])c1[O];123.0789:[c]1[c][c][c]c([C][C])c1[O];125.0584:[c]([c]c([c])C([C])=O)[c][O];135.0432:[c]1[c]c([c][c]c1[O])C([C])=O;135.0805:[c]1[c]c([c]c([C])c1[O])[C][C];149.0593:[c]1[c]c([c]c([C])c1[O])C([C])=O;163.1124:[c]1[c][c][c]c([C][C]C([C])([C])[O])[c]1;177.1274:[c][c]c([c][c][C][C][C]([C])[C])C([C])=O;178.1298:[c][c]c([c][c][C][C][C]([C])[C])C([C])=O;190.0981:[c]1[c]c([c]c([C][C]C([C])([C])[O])[c]1)[C]=O;205.1209:[c]1[c]c([c]c([C][C]C([C])([C])[O])[c]1)C([C])=O 222.125594436 CNP0374711 C13H18O3 57.0697:[C4H7+H]+H+;79.0547:[C6H9-2H]+;81.0697:[C6H9]+;93.0703:[C7H10-H]+;95.0489:[C6H4O+2H]+H+;97.0644:[C6H9O]+;98.0682:[C6H11O-H]+;105.0449:[C7H6O-H]+;107.0495:[C7H6O]+H+;111.0444:[C6H6O2]+H+;119.0501:[C8H8O-H]+;121.0652:[C8H8O]+H+;123.0789:[C8H8O+2H]+H+;125.0584:[C7H7O2+H]+H+;135.0432:[C8H7O2]+;135.0805:[C9H9O+H]+H+;149.0593:[C9H9O2]+;163.1124:[C11H13O+H]+H+;177.1274:[C12H15O+H]+H+;178.1298:[C12H15O+2H]+H+;190.0981:[C12H13O2]+H+;205.1209:[C13H16O2]+H+ UHFFFAOYSA STDDZNFKTJFVDP 628.4792486372447 57.0697_282.3;79.0547_156.4;81.0697_282.3;93.0703_238.9;95.0489_169.4;97.0644_260.6;98.0682_97.7;105.0449_215.0;107.0495_738.4;111.0444_119.4;119.0501_108.6;121.0652_145.5;123.0789_102.1;125.0584_136.8;135.0432_175.9;135.0805_134.6;149.0593_564.7;163.1124_93.4;177.1274_999.0;178.1298_95.6;190.0981_217.2;205.1209_260.6 22 50 697 697_CNP0374711 0.6704547932112133 0.6686238207197468 InChI=1S/C13H18O3/c1-16-13(15)11-9-7-5-3-2-4-6-8-10-12-14/h3-6,8,10,12H,2,7,9,11H2,1H3 896.0;796.0;696.0;796.0;696.0;348.0;448.0;348.0;908.0;1091.0;1091.0;360.0;796.0;712.0;843.0;808.0;796.0;348.0;448.0;808.0;796.0;348.0 2 57.0697:[C](=[C])[C][C];79.0547:[C]([C][C]=[C])=[C][C];81.0697:[C]([C][C]=[C])=[C][C];91.0548:[C]([C][C]=[C][C]=[C])=[C];93.0703:[C]([C][C]=[C][C]=[C])=[C];95.0489:[C]([C])=[C][C]=[C][C]=O;97.0644:[C]([C])=[C][C]=[C][C]=O;98.0682:[C](=[C])[C][C][C][C]=O;105.0699:[C]([C][C]=[C][C]=[C])=[C][C];107.0495:[C][C][C]=[C][C]=[C][C]=O;111.0444:[C](=[C])[C][C][C]C(=O)[O];119.0845:[C]([C][C]=[C][C]=[C])=[C][C][C];121.0652:[C]([C][C]=[C][C]=[C][C]=O)=[C];123.0789:[C]([C][C]=[C][C]=[C][C]=O)=[C];125.0584:[C]([C])=[C][C][C][C]C(=O)[O];133.1:[C]([C][C]=[C][C]=[C])=[C][C][C][C];135.0805:[C]([C][C]=[C][C]=[C][C]=O)=[C][C];163.1124:[C]([C][C]=[C][C]=[C][C]=O)=[C][C][C][C];177.1274:[C]([C][C]=[C][C]=[C])=[C][C][C][C][C]O[C];178.1298:[C]([C][C]=[C][C]=[C])=[C][C][C][C][C]O[C];190.0981:[C]([C][C]=[C][C]=[C][C]=O)=[C][C][C][C][C]=O;205.1209:[C]([C][C]=[C][C]=[C][C])=[C][C][C][C]C(=O)O[C] 222.125594436 CNP0197244 C13H18O3 57.0697:[C4H6+2H]+H+;79.0547:[C6H8-H]+;81.0697:[C6H8]+H+;91.0548:[C7H8-H]+;93.0703:[C7H8]+H+;95.0489:[C6H7O]+;97.0644:[C6H7O+H]+H+;98.0682:[C6H7O+2H]+H+;105.0699:[C8H10-H]+;107.0495:[C7H8O-H]+;111.0444:[C6H8O2-H]+;119.0845:[C9H12-H]+;121.0652:[C8H9O]+;123.0789:[C8H9O+H]+H+;125.0584:[C7H10O2-H]+;133.1:[C10H14-H]+;135.0805:[C9H11O]+;163.1124:[C11H15O]+;177.1274:[C12H17O]+;178.1298:[C12H17O]+H+;190.0981:[C12H14O2]+;205.1209:[C13H18O2-H]+ UHFFFAOYSA LVOLVIHDJLHIGG 628.3306854715037 57.0697_282.3;79.0547_156.4;81.0697_282.3;91.0548_202.0;93.0703_238.9;95.0489_169.4;97.0644_260.6;98.0682_97.7;105.0699_149.9;107.0495_738.4;111.0444_119.4;119.0845_238.9;121.0652_145.5;123.0789_102.1;125.0584_136.8;133.1_117.3;135.0805_134.6;163.1124_93.4;177.1274_999.0;178.1298_95.6;190.0981_217.2;205.1209_260.6 22 50 697 697_CNP0197244 0.72977054342619 0.6483694620289023 InChI=1S/C13H18O3/c1-2-3-4-5-6-13(16)10-7-11(14)9-12(15)8-10/h7-9,14-15H,2-6H2,1H3 348.0;808.0;448.0;1772.0;1572.0;796.0;1584.0;696.0;448.0;1684.0;1784.0;708.0;360.0;1672.0;448.0;1672.0;1572.0;1572.0;2167.0;808.0;1672.0 2 57.0697:[C]([C])[C][C];95.0489:[C]([C])[C]C([c][c])=O;97.0644:[C]([C])[C][C][C][C]=O;98.0682:[C]([C])[C][C][C][C]=O;107.0495:[C]([C])[C]C(c([c])[c])=O;111.0444:[c]1[c]c([c]c([c]1)[O])[O];121.0652:[C]([C])[C][C]C(c([c])[c])=O;123.0789:[C]([C])[C][C][C]C([c][c])=O;125.0584:[C]([C])[C]C([c][c][c][O])=O;133.1:[C]([C])[C][C][C][C][C]c([c])[c];135.0432:c1([c][c][c]c([c]1)[O])C([C])=O;135.0805:[C]([C])[C][C][C]C(c([c])[c])=O;149.0593:[C]([C])C(c1[c][c][c]c([c]1)[O])=O;150.0275:c1([c]c([c]c([c]1)[O])[O])C([C])=O;155.0691:[C]([C])C([c][c]c([c][c][O])[O])=O;163.1124:[C]([C])[C][C][C][C]C([c][c][c][c])=O;167.0702:[C]([C])C(c1[c]c([c]c([c]1)[O])[O])=O;177.1274:[C]([C])[C][C][C][C]C(c([c])[c][c][c])=O;178.1298:[C]([C])[C][C][C][C]C(c([c])[c][c][c])=O;190.0981:[C]([C])[C][C][C]C(c1[c][c][c]c([c]1)[O])=O;205.1209:[C]([C])[C][C][C][C]C(c1[c][c][c]c([c]1)[O])=O 222.125594436 CNP0357278 C13H18O3 57.0697:[C4H9]+;95.0489:[C6H7O]+;97.0644:[C6H10O-H]+;98.0682:[C6H10O]+;107.0495:[C7H8O-H]+;111.0444:[C6H5O2+H]+H+;121.0652:[C8H10O-H]+;123.0789:[C8H11O]+;125.0584:[C7H8O2]+H+;133.1:[C10H15-2H]+;135.0432:[C8H5O2+H]+H+;135.0805:[C9H12O-H]+;149.0593:[C9H7O2+H]+H+;150.0275:[C8H7O3-H]+;155.0691:[C8H8O3+2H]+H+;163.1124:[C11H14O]+H+;167.0702:[C9H9O3+H]+H+;177.1274:[C12H15O+H]+H+;178.1298:[C12H15O+2H]+H+;190.0981:[C12H13O2]+H+;205.1209:[C13H16O2]+H+ UHFFFAOYSA YAMFGBCNXUCDEQ 609.2969108950841 57.0697_282.3;95.0489_169.4;97.0644_260.6;98.0682_97.7;107.0495_738.4;111.0444_119.4;121.0652_145.5;123.0789_102.1;125.0584_136.8;133.1_117.3;135.0432_175.9;135.0805_134.6;149.0593_564.7;150.0275_134.6;155.0691_110.8;163.1124_93.4;167.0702_110.8;177.1274_999.0;178.1298_95.6;190.0981_217.2;205.1209_260.6 21 50 697 697_CNP0357278 0.6768348907850248 0.6306848749823324 InChI=1S/C13H18O3/c1-2-3-4-7-10-16-13(15)11-8-5-6-9-12(11)14/h5-6,8-9,14H,2-4,7,10H2,1H3 348.0;808.0;1584.0;448.0;1572.0;448.0;2067.0;448.0;1967.0;1967.0;720.0;708.0;360.0;920.0;1572.0;2167.0;1572.0;1672.0;808.0;1672.0 2 57.0697:[C]([C])[C][C];68.9974:[c]([c])C(=O)[O];95.0489:[c]1[c][c][c]c([c]1)[O];105.0449:[c]1[c][c]c([c][c]1)[C]=O;107.0495:[c]1[c][c]c([c][c]1)[C]=O;111.0444:[C]([C])[C]OC([c][c])=O;123.0789:[C]([C])[C][C][C][C]O[C][c];125.0584:[C]([C])[C][C]OC([c][c])=O;129.0533:[C]([C])[C]OC([c][c][O])=O;135.0432:[c]1[c][c]c([c][c]1)C(=O)O[C];143.0698:[C]([C])[C][C]OC([c][c][O])=O;149.0593:[c]1[c][c]c([c][c]1)C(=O)O[C][C];150.0275:[c]1[c][c]c(c([c]1)[O])C(=O)O[C];155.0691:[C]([C])[C][C][C]OC([c][c][O])=O;163.1124:[C]([C])[C][C][C][C]O[C][c][c][c][c];167.0702:[c]1[c][c]c(c([c]1)[O])C(=O)O[C][C];177.1274:[C]([C])[C][C][C][C]O[C][c][c][c][c][c];178.1298:[C]([C])[C][C][C][C]O[C][c][c][c][c][c];190.0981:[C]([C])[C][C][C]OC(c1[c][c][c][c][c]1)=O;205.1209:[C]([C])[C][C][C][C]OC(c1[c][c][c][c][c]1)=O 222.125594436 CNP0084718 C13H18O3 57.0697:[C4H9]+;68.9974:[C3HO2]+;95.0489:[C6H5O+H]+H+;105.0449:[C7H4O]+H+;107.0495:[C7H4O+2H]+H+;111.0444:[C6H7O2]+;123.0789:[C8H13O-2H]+;125.0584:[C7H9O2]+;129.0533:[C6H7O3+H]+H+;135.0432:[C8H5O2+H]+H+;143.0698:[C7H9O3+H]+H+;149.0593:[C9H7O2+H]+H+;150.0275:[C8H7O3-H]+;155.0691:[C8H11O3]+;163.1124:[C11H16O-H]+;167.0702:[C9H9O3+H]+H+;177.1274:[C12H17O]+;178.1298:[C12H17O]+H+;190.0981:[C12H13O2]+H+;205.1209:[C13H16O2]+H+ UHFFFAOYSA DUKPKQFHJQGTGU 592.6780463603292 57.0697_282.3;68.9974_178.1;95.0489_169.4;105.0449_215.0;107.0495_738.4;111.0444_119.4;123.0789_102.1;125.0584_136.8;129.0533_143.3;135.0432_175.9;143.0698_99.9;149.0593_564.7;150.0275_134.6;155.0691_110.8;163.1124_93.4;167.0702_110.8;177.1274_999.0;178.1298_95.6;190.0981_217.2;205.1209_260.6 20 50 697 697_CNP0084718 0.6376782568662445 0.623807629002036 InChI=1S/C13H18O3/c1-7-5-11(14)13(15)10-4-8(2)12(16-3)6-9(7)10/h4,6-7,11,13-15H,5H2,1-3H3 2384.0;1920.0;2020.0;1256.0;1324.0;1224.0;1324.0;1044.0;1144.0;1572.0;796.0;1256.0;696.0;1572.0;1324.0;1256.0;1044.0;1144.0;796.0;1572.0;1244.0;696.0;1144.0;360.0;360.0 2 57.0697:[C]([C])([C])[c];79.0547:[C]([C])([C])[c][c][c];81.0697:[C]([C])([C])[c][c][c];91.0548:c1([C])[c][c][c][c][c]1;95.0489:c([C])([c])c([c])O[C];97.0644:c([C])([c])c([c])O[C];98.0682:c([C])([c])c([c])O[C];105.0449:[c]1[c][c][c][c]c1O[C];107.0495:[c]1[c][c][c][c]c1O[C];111.0444:[C]1[C][C]([C]([c][c]1)[O])[O];119.0501:c1([C])[c][c][c][c]c1O[C];119.0845:[C]([C])c1[c][c]c([C])[c][c]1;121.0652:c1([C])[c][c][c][c]c1O[C];123.0789:[C]([C])[c][c]c([c][C])O[C];125.0584:[C]1([C])[C][C]([C]([c][c]1)[O])[O];133.1:[C]([C])([C])c1[c][c]c([C])[c][c]1;135.0432:[c]1[c]c([c][c]c1O[C])[C][O];135.0805:c1([C])[c][c]c([c]c1O[C])[C];149.0593:c1([C])[c]c([c][c]c1O[C])[C][O];155.0691:c([C])([c][c][C]([C][O])[O])[c]O[C];163.0418:[c]1[c]c([c][c]c1O[C])[C]([C][O])[O];163.1124:[C]([C])([C])c1[c]c(c([C])[c][c]1)O[C];167.0702:[c]1[c]c([c][c]c1O[C])[C]([C][O])[O];190.0981:[C]1([C])[C][C]([C](c2[c]c([C])[c][c]c12)[O])[O];205.1209:[C]1([C])[C][C][C](c2[c]c([C])c([c]c12)O[C])[O] 222.125594436 CNP0266344 C13H18O3 57.0697:[C4H6+2H]+H+;79.0547:[C6H7]+;81.0697:[C6H7+H]+H+;91.0548:[C7H4+2H]+H+;95.0489:[C6H8O-H]+;97.0644:[C6H8O]+H+;98.0682:[C6H8O+H]+H+;105.0449:[C7H5O]+;107.0495:[C7H5O+H]+H+;111.0444:[C6H7O2]+;119.0501:[C8H8O-H]+;119.0845:[C9H8+2H]+H+;121.0652:[C8H8O]+H+;123.0789:[C8H11O]+;125.0584:[C7H10O2-H]+;133.1:[C10H10+2H]+H+;135.0432:[C8H7O2]+;135.0805:[C9H9O+H]+H+;149.0593:[C9H10O2-H]+;155.0691:[C8H11O3]+;163.0418:[C9H9O3-2H]+;163.1124:[C11H14O]+H+;167.0702:[C9H9O3+H]+H+;190.0981:[C12H14O2]+;205.1209:[C13H16O2]+H+ UHFFFAOYSA DSXFEBWYDMBLBH 586.2152423933628 57.0697_282.3;79.0547_156.4;81.0697_282.3;91.0548_202.0;95.0489_169.4;97.0644_260.6;98.0682_97.7;105.0449_215.0;107.0495_738.4;111.0444_119.4;119.0501_108.6;119.0845_238.9;121.0652_145.5;123.0789_102.1;125.0584_136.8;133.1_117.3;135.0432_175.9;135.0805_134.6;149.0593_564.7;155.0691_110.8;163.0418_115.1;163.1124_93.4;167.0702_110.8;190.0981_217.2;205.1209_260.6 25 50 697 697_CNP0266344 0.6466062692579777 0.6141092856819066 InChI=1S/C13H18O3/c1-11(2)8-4-6-12(11,3)10(15)13(8)7-5-9(14)16-13/h8H,4-7H2,1-3H3 1492.0;1256.0;1492.0;1492.0;1492.0;1244.0;1244.0;1492.0;808.0;1392.0;1392.0;1144.0;808.0;708.0;1168.0;820.0;1504.0;1392.0;1244.0;1044.0;1392.0;1551.0;1056.0 2 57.0697:[C]([C])([C])[C];68.9974:[C]([C])O[C]=O;81.0697:C([C])([C])([C])[C][C];93.0703:[C]1[C][C][C]([C])[C]1[C];95.0489:[C]([C][C])[C]([C])[C]=O;97.0644:[C]([C])([C])[C]([C])[C]=O;98.0682:[C]([C])([C])[C]([C])[C]=O;107.0495:[C]1[C][C][C]C([C]1[C])=O;111.0444:[C]([C])[C]([C])OC([C])=O;121.0652:[C]1[C][C][C]([C])C1([C])[C]=O;123.0789:[C]1[C][C][C]([C])C1([C])[C]=O;125.0584:[C][C][C][C]([C])OC([C])=O;133.1:[C]1[C][C]2C([C])([C])C1([C])[C][C]2;135.0805:[C]1[C][C]2[C]([C])C1([C])C([C]2)=O;149.0593:[C]1[C][C]2[C]([C])C1([C])C([C]2[O])=O;155.0691:C([C])(=O)O[C]([C])C([C]([C])[C])=O;163.0418:[C]1[C][C]C2([C][C]C(=O)O2)C([C]1)=O;163.1124:[C]1[C][C]2C([C])([C])C1([C])C([C]2[C])=O;167.0702:[C]1[C][C]C2([C][C]C(=O)O2)C([C]1)=O;177.1274:[C]1[C][C]2C([C])([C])C1([C])C([C]2[C][C])=O;178.1298:[C]1[C][C]2C([C])([C])C1([C])C([C]2[C][C])=O;190.0981:[C]1[C][C]2[C]([C])C1([C])C([C]2[C][C][C]=O)=O;205.1209:[C]1[C][C]2C([C])([C])C1([C])C([C]2[C][C][C]=O)=O 222.125594436 CNP0061532 C13H18O3 57.0697:[C4H7+H]+H+;68.9974:[C3H2O2-H]+;81.0697:[C6H10-H]+;93.0703:[C7H11-2H]+;95.0489:[C6H8O-H]+;97.0644:[C6H9O]+;98.0682:[C6H9O]+H+;107.0495:[C7H8O-H]+;111.0444:[C6H7O2]+;121.0652:[C8H11O-2H]+;123.0789:[C8H11O]+;125.0584:[C7H9O2]+;133.1:[C10H14-H]+;135.0805:[C9H11O]+;149.0593:[C9H11O2-2H]+;155.0691:[C8H9O3+H]+H+;163.0418:[C9H9O3-2H]+;163.1124:[C11H16O-H]+;167.0702:[C9H9O3+H]+H+;177.1274:[C12H18O-H]+;178.1298:[C12H18O]+;190.0981:[C12H15O2-H]+;205.1209:[C13H18O2-H]+ UHFFFAOYSA NAQMCLGSTRGHTN 577.1013482761667 57.0697_282.3;68.9974_178.1;81.0697_282.3;93.0703_238.9;95.0489_169.4;97.0644_260.6;98.0682_97.7;107.0495_738.4;111.0444_119.4;121.0652_145.5;123.0789_102.1;125.0584_136.8;133.1_117.3;135.0805_134.6;149.0593_564.7;155.0691_110.8;163.0418_115.1;163.1124_93.4;167.0702_110.8;177.1274_999.0;178.1298_95.6;190.0981_217.2;205.1209_260.6 23 50 697 697_CNP0061532 0.6474850537483913 0.6025849271028855 InChI=1S/C13H18O3/c1-10(2)13(15)9-16-12-5-3-11(4-6-12)7-8-14/h3-6,13-15H,1,7-9H2,2H3 796.0;908.0;1772.0;1572.0;708.0;908.0;908.0;1224.0;1324.0;1672.0;796.0;348.0;720.0;360.0;696.0;1572.0;796.0;360.0;460.0;1324.0;796.0;808.0 2 79.0547:[c]1[c][c][c][c][c]1;81.0697:[c][c]c([c][c])[C];91.0548:[c]1[c]c([c][c][c]1)[C];93.0703:[c]1[c]c([c][c][c]1)[C];95.0489:[c]1[c][c][c][c]c1[O];97.0644:[c][c]c([c])[C][C][O];98.0682:[c][c]c([c])[C][C][O];105.0449:[c]1[c][c][c][c]c1O[C];105.0699:[c]1[c]c([c][c][c]1)[C][C];107.0495:[c]1[c][c][c][c]c1O[C];111.0444:[c]([c])c([c])O[C][C][O];119.0501:[c]1[c]c([c][c]c1O[C])[C];121.0652:[c]1[c]c([c][c][c]1)[C][C][O];123.0789:[c]1[c]c([c][c][c]1)[C][C][O];125.0584:C(=[C])([C])[C]([C]O[c][c])[O];135.0432:[c]1[c][c][c][c]c1O[C][C][O];135.0805:[c]1[c]c([c][c]c1O[C])[C][C];149.0593:[c]1[c]c([c][c]c1O[C][C][O])[C];155.0691:[c]([c][c][C][C][O])[c]O[C][C][O];167.0702:[c]([c][c][C][C][O])c([c])O[C][C][O];190.0981:[c]1[c]c([c][c]c1O[C][C](C(=[C])[C])[O])[C];205.1209:[c]1[c]c([c][c]c1O[C][C](C(=[C])[C])[O])[C][C] 222.125594436 CNP0169753 C13H18O3 79.0547:[C6H4+2H]+H+;81.0697:[C6H6+2H]+H+;91.0548:[C7H6]+H+;93.0703:[C7H6+2H]+H+;95.0489:[C6H4O+2H]+H+;97.0644:[C6H8O]+H+;98.0682:[C6H8O+H]+H+;105.0449:[C7H6O-H]+;105.0699:[C8H8]+H+;107.0495:[C7H6O]+H+;111.0444:[C6H7O2]+;119.0501:[C8H8O-H]+;121.0652:[C8H9O]+;123.0789:[C8H9O+H]+H+;125.0584:[C7H10O2-H]+;135.0432:[C8H8O2-H]+;135.0805:[C9H9O+H]+H+;149.0593:[C9H10O2-H]+;155.0691:[C8H11O3]+;167.0702:[C9H12O3-H]+;190.0981:[C12H14O2]+;205.1209:[C13H16O2]+H+ UHFFFAOYSA XOKNJGSBLIKARH 566.2714796696594 79.0547_156.4;81.0697_282.3;91.0548_202.0;93.0703_238.9;95.0489_169.4;97.0644_260.6;98.0682_97.7;105.0449_215.0;105.0699_149.9;107.0495_738.4;111.0444_119.4;119.0501_108.6;121.0652_145.5;123.0789_102.1;125.0584_136.8;135.0432_175.9;135.0805_134.6;149.0593_564.7;155.0691_110.8;167.0702_110.8;190.0981_217.2;205.1209_260.6 22 50 697 697_CNP0169753 0.6264795489374688 0.5994900543378785 InChI=1S/C13H18O3/c1-2-3-4-5-10-16-13(15)11-6-8-12(14)9-7-11/h6-9,14H,2-5,10H2,1H3 348.0;808.0;1584.0;448.0;1672.0;448.0;2067.0;448.0;1967.0;1967.0;720.0;708.0;360.0;920.0;1572.0;2167.0;1572.0;808.0 2 57.0697:[C]([C])[C][C];68.9974:[c]([c])C(=O)[O];95.0489:[c]1[c][c][c][c]c1[O];105.0449:[c]1[c]c([c][c][c]1)[C]=O;107.0495:[c]1[c]c([c][c][c]1)[C]=O;111.0444:[C]([C])[C]OC([c][c])=O;123.0789:[C]([C])[C][C][C][C]O[C][c];125.0584:[C]([C])[C][C]OC([c][c])=O;135.0432:[c]1[c]c([c][c][c]1)C(=O)O[C];149.0593:[c]1[c]c([c][c][c]1)C(=O)O[C][C];150.0275:[c]1[c]c([c][c]c1[O])C(=O)O[C];155.0691:[C]([C])[C]OC([c][c][c][c][O])=O;163.1124:[C]([C])[C][C][C][C]O[C]c([c])[c][c];167.0702:[c]1[c]c([c][c]c1[O])C(=O)O[C][C];177.1274:[C]([C])[C][C][C][C]O[C]c([c][c])[c][c];178.1298:[C]([C])[C][C][C][C]O[C]c([c][c])[c][c];190.0981:[C]([C])[C][C][C]OC(c1[c][c][c][c][c]1)=O;205.1209:[C]([C])[C][C][C][C]OC(c1[c][c][c][c][c]1)=O 222.125594436 CNP0058720 C13H18O3 57.0697:[C4H9]+;68.9974:[C3HO2]+;95.0489:[C6H5O+H]+H+;105.0449:[C7H4O]+H+;107.0495:[C7H4O+2H]+H+;111.0444:[C6H7O2]+;123.0789:[C8H13O-2H]+;125.0584:[C7H9O2]+;135.0432:[C8H5O2+H]+H+;149.0593:[C9H7O2+H]+H+;150.0275:[C8H7O3-H]+;155.0691:[C8H9O3+H]+H+;163.1124:[C11H16O-H]+;167.0702:[C9H9O3+H]+H+;177.1274:[C12H17O]+;178.1298:[C12H17O]+H+;190.0981:[C12H13O2]+H+;205.1209:[C13H16O2]+H+ UHFFFAOYSA ULULAZKOCFNOIM 563.363112564535 57.0697_282.3;68.9974_178.1;95.0489_169.4;105.0449_215.0;107.0495_738.4;111.0444_119.4;123.0789_102.1;125.0584_136.8;135.0432_175.9;149.0593_564.7;150.0275_134.6;155.0691_110.8;163.1124_93.4;167.0702_110.8;177.1274_999.0;178.1298_95.6;190.0981_217.2;205.1209_260.6 18 50 697 697_CNP0058720 0.6236119488635727 0.5971465003619307 InChI=1S/C13H18O3/c1-3-8-16-12-9-4-5-11(15)13(9,2)7-6-10(12)14/h3,9,12H,1,4-8H2,2H3 1492.0;1244.0;808.0;1539.0;1439.0;1156.0;1539.0;796.0;696.0;1539.0;796.0;708.0;1539.0;1439.0;1191.0;843.0;1244.0;796.0;1256.0;796.0;796.0;1244.0;1256.0 2 57.0697:[C]([C])[C][C];68.9974:[C]([C]=O)O[C];79.0547:[C]1[C][C][C]([C])[C]1;81.0697:[C]1[C][C][C]([C])[C]1;93.0703:[C]1[C][C]C([C])([C])[C]1;95.0489:[C]1[C][C][C]([C])C1=O;97.0644:[C]1[C][C][C]([C])C1=O;98.0682:[C]1[C][C][C]([C])C1=O;107.0495:[C]1[C][C][C]([C][C])C1=O;111.0444:[C](=[C])[C]O[C]C([C])=O;121.0652:[C]1[C]C([C][C]([C])[C]1[C])=O;123.0789:[C]1[C][C]C([C])([C][C])C1=O;125.0584:[C](=[C])[C]O[C]C([C][C])=O;135.0432:[C]1[C][C][C]([C][C][C]=O)C1=O;135.0805:[C]1[C][C]([C])C([C])([C][C])C1=O;149.0593:[C]1[C][C]2[C]C([C][C][C]2C1=O)=O;155.0691:[C]1[C]C([C]([C]C1([C])[C]=O)[O])=O;163.1124:[C](=[C])[C]O[C]1[C]([C])[C]([C])[C][C][C]1;167.0702:[C]1[C][C]2[C](C([C][C][C]2C1=O)=O)[O];177.1274:[C](=[C])[C]O[C][C]1[C][C][C]C1([C])[C][C];178.1298:[C](=[C])[C]O[C][C]1[C][C][C]C1([C])[C][C];190.0981:[C](=[C])[C]O[C]1[C]2[C][C]C([C]2[C][C][C]1)=O;205.1209:[C](=[C])[C]O[C]1[C]2[C][C]C(C2([C])[C][C][C]1)=O 222.125594436 CNP0219730 C13H18O3 57.0697:[C4H7+H]+H+;68.9974:[C3H3O2-2H]+;79.0547:[C6H8-H]+;81.0697:[C6H8]+H+;93.0703:[C7H10-H]+;95.0489:[C6H8O-H]+;97.0644:[C6H8O]+H+;98.0682:[C6H8O+H]+H+;107.0495:[C7H9O-2H]+;111.0444:[C6H8O2-H]+;121.0652:[C8H11O-2H]+;123.0789:[C8H12O-H]+;125.0584:[C7H10O2-H]+;135.0432:[C8H9O2-2H]+;135.0805:[C9H13O-2H]+;149.0593:[C9H10O2-H]+;155.0691:[C8H9O3+H]+H+;163.1124:[C11H16O-H]+;167.0702:[C9H10O3]+H+;177.1274:[C12H18O-H]+;178.1298:[C12H18O]+;190.0981:[C12H15O2-H]+;205.1209:[C13H18O2-H]+ UHFFFAOYSA KJTQBLYBOGNIRH 561.1607876839144 57.0697_282.3;68.9974_178.1;79.0547_156.4;81.0697_282.3;93.0703_238.9;95.0489_169.4;97.0644_260.6;98.0682_97.7;107.0495_738.4;111.0444_119.4;121.0652_145.5;123.0789_102.1;125.0584_136.8;135.0432_175.9;135.0805_134.6;149.0593_564.7;155.0691_110.8;163.1124_93.4;167.0702_110.8;177.1274_999.0;178.1298_95.6;190.0981_217.2;205.1209_260.6 23 50 697 697_CNP0219730 0.6449573046467545 0.551243808945956 InChI=1S/C13H18O3/c1-6-4-9-11(7(2)10(6)5-14)13(16)8(3)12(9)15/h4,8,12-16H,5H2,1-3H3 1044.0;1572.0;1684.0;1920.0;1684.0;1584.0;1572.0;1224.0;1144.0;1224.0;1572.0;1784.0;348.0;1144.0;360.0;1584.0;1324.0;1044.0;1144.0;1572.0;1224.0;1772.0;696.0 2 79.0547:c([C])([c])[c][c][C];81.0697:[c]([C])c([C])[c][C];91.0548:c([C])([c])c([C])[c][C];93.0703:c([C])([c])c([C])[c][C];95.0489:[c]([c])c([C][O])[c][C];97.0644:[c]([C])c([C][O])[c][C];98.0682:[c]([C])c([C][O])[c][C];105.0449:[C]1([C])[C]c([c])[c][C]1[O];105.0699:c1([C])[c][c][c]c([C])[c]1;107.0495:[C]1([C])[C]c([c])[c][C]1[O];111.0444:[C]1([C])[C]([c][c][C]1[O])[O];119.0501:[c]1[c][c][c]c([C])c1[C][O];121.0652:[c]1[c][c][c]c([C])c1[C][O];123.0789:c([C])([c])c([C][O])c([C])[c];125.0584:[C]1([C])[C](c([c])[c][C]1[O])[O];135.0432:[c][c]c1[c][C]([C]([C])[C]1[O])[O];135.0805:c1([C])[c][c][c]c([C])c1[C][O];149.0593:[c]1[c]c([c]c([C])c1[C][O])[C][O];155.0691:c([C])([c][C][O])c([c][C][O])[C][O];163.1124:c1([C])[c][c]c(c([C])[c]1)[C]([C][C])[O];167.0702:[C]1([C])[C]([c]c([c][c][C][O])[C]1[O])[O];190.0981:c1([C])[c]c2c(c([C])[c]1)[C]([C]([C])[C]2[O])[O];205.1209:c1([C])[c]c2c(c([C])c1[C])[C]([C]([C])[C]2[O])[O] 222.125594436 CNP0177904 C13H18O3 79.0547:[C6H6]+H+;81.0697:[C6H7+H]+H+;91.0548:[C7H8-H]+;93.0703:[C7H8]+H+;95.0489:[C6H7O]+;97.0644:[C6H9O]+;98.0682:[C6H9O]+H+;105.0449:[C7H7O-2H]+;105.0699:[C8H7+H]+H+;107.0495:[C7H7O]+;111.0444:[C6H8O2-H]+;119.0501:[C8H7O]+;121.0652:[C8H7O+H]+H+;123.0789:[C8H10O]+H+;125.0584:[C7H9O2]+;135.0432:[C8H9O2-2H]+;135.0805:[C9H10O]+H+;149.0593:[C9H9O2]+;155.0691:[C8H10O3]+H+;163.1124:[C11H13O+H]+H+;167.0702:[C9H11O3]+;190.0981:[C12H14O2]+;205.1209:[C13H16O2]+H+ UHFFFAOYSA GRWDXUUVOJFLTC 518.0243204079819 79.0547_156.4;81.0697_282.3;91.0548_202.0;93.0703_238.9;95.0489_169.4;97.0644_260.6;98.0682_97.7;105.0449_215.0;105.0699_149.9;107.0495_738.4;111.0444_119.4;119.0501_108.6;121.0652_145.5;123.0789_102.1;125.0584_136.8;135.0432_175.9;135.0805_134.6;149.0593_564.7;155.0691_110.8;163.1124_93.4;167.0702_110.8;190.0981_217.2;205.1209_260.6 23 50 697 697_CNP0177904 0.6071914859854516 0.5470760783188179 InChI=1S/C13H18O3/c1-5-6-7-10-8-12(15-3)13(16-4)9-11(10)14-2/h6-9H,5H2,1-4H3 448.0;1784.0;1324.0;1224.0;1584.0;1684.0;1572.0;1672.0;1772.0;1772.0;1584.0;1572.0;1324.0;1772.0;1572.0;1224.0;1572.0;1684.0;708.0;1324.0;1224.0;972.0;908.0;908.0;1172.0;348.0;360.0 2 57.0697:[C]([C])[C]=[C];68.9974:[c]([c][O])O[C];79.0547:[C]([C])[C]=[C][c][c];81.0697:[C]([C])[C]=[C][c][c];91.0548:[C]([C])[C]=[C][c][c][c];93.0703:[C]([C])[C]=[C][c][c][c];95.0489:[C]([C])=[C][c][c]O[C];97.0644:[C]([C])=[C][c][c]O[C];98.0682:[C]([C])=[C][c][c]O[C];105.0449:[C](=[C])c([c])c([c])O[C];105.0699:[C]([C])[C]=[C]c([c])[c][c];107.0495:[C](=[C])c([c])c([c])O[C];111.0444:c([c])(c([c])O[C])O[C];119.0501:[C]([C])=[C]c([c])c([c])O[C];121.0652:[C]([C])=[C]c([c])c([c])O[C];123.0789:[C]([C])[C]=[C][c]c([c])O[C];125.0584:[c][c]c(c([c])O[C])O[C];129.0533:[c]([c]c([c]O[C])O[C])[O];135.0432:[c]1[c]c(c([c][c]1)O[C])O[C];135.0805:[C]([C])[C]=[C]c([c])c([c])O[C];143.0698:[c]([c]c([c]O[C])O[C])O[C];149.0593:c1([C])[c]c(c([c][c]1)O[C])O[C];150.0275:[c]1[c]c(c([c]c1[O])O[C])O[C];155.0691:[c]1[c]c(c([c]c1[O])O[C])O[C];163.0418:c1([C])[c]c(c([c]c1[O])O[C])O[C];167.0702:[c]1[c]c(c([c]c1O[C])O[C])O[C];190.0981:[C]([C])[C]=[C]c1[c]c(c([c][c]1)O[C])O[C] 222.125594436 CNP0185724 C13H18O3 57.0697:[C4H7+H]+H+;68.9974:[C3H3O2-2H]+;79.0547:[C6H8-H]+;81.0697:[C6H8]+H+;91.0548:[C7H7]+;93.0703:[C7H7+H]+H+;95.0489:[C6H7O]+;97.0644:[C6H7O+H]+H+;98.0682:[C6H7O+2H]+H+;105.0449:[C7H7O-2H]+;105.0699:[C8H8]+H+;107.0495:[C7H7O]+;111.0444:[C6H8O2-H]+;119.0501:[C8H9O-2H]+;121.0652:[C8H9O]+;123.0789:[C8H11O]+;125.0584:[C7H8O2]+H+;129.0533:[C6H7O3+H]+H+;135.0432:[C8H7O2]+;135.0805:[C9H12O-H]+;143.0698:[C7H10O3]+H+;149.0593:[C9H8O2]+H+;150.0275:[C8H8O3-2H]+;155.0691:[C8H8O3+2H]+H+;163.0418:[C9H9O3-2H]+;167.0702:[C9H11O3]+;190.0981:[C12H14O2]+ UHFFFAOYSA RWYFPZNSBWWHEI 514.1077488461261 57.0697_282.3;68.9974_178.1;79.0547_156.4;81.0697_282.3;91.0548_202.0;93.0703_238.9;95.0489_169.4;97.0644_260.6;98.0682_97.7;105.0449_215.0;105.0699_149.9;107.0495_738.4;111.0444_119.4;119.0501_108.6;121.0652_145.5;123.0789_102.1;125.0584_136.8;129.0533_143.3;135.0432_175.9;135.0805_134.6;143.0698_99.9;149.0593_564.7;150.0275_134.6;155.0691_110.8;163.0418_115.1;167.0702_110.8;190.0981_217.2 27 50 697 697_CNP0185724 0.5944589255056546 0.4760601501519209 InChI=1S/C13H18O3/c1-9(14)4-5-11-12(2)6-10(15)7-13(11,3)16-8-12/h4-5,11H,6-8H2,1-3H3 1504.0;1160.0;1244.0;1068.0;1044.0;1044.0;1404.0;1451.0;1416.0;1168.0;820.0;1592.0;1244.0;1044.0;1044.0;1244.0 2 57.0697:[C]([C])([C])[C];95.0489:[C]1([C])[C]O[C]([C])[C]1;97.0644:[C]1([C])[C]O[C]([C])[C]1;98.0682:[C]1([C])[C]O[C]([C])[C]1;107.0495:[C](=[C]C([C])=O)[C][C][C];121.0652:[C](=[C])[C]1[C]([C])[C]O[C]1[C];123.0789:[C](=[C])[C]1[C]([C])[C]O[C]1[C];125.0584:C1([C][C][C]O[C]([C])[C]1)=O;135.0805:[C](=[C])[C]1C([C])([C])[C]O[C]1[C];149.0593:C1([C][C]2[C]OC([C])([C]1)[C]2[C])=O;163.1124:[C](=[C])[C]1C([C])([C]C([C][C]1[C])=O)[C];167.0702:[C](=[C]C([C])=O)[C]C([C])([C][C]=O)[O];177.1274:[C](=[C][C][C])[C]1[C]([C])[C]C([C][C]1[C])=O;178.1298:[C](=[C]C([C])=O)[C](C([C])([C])[C])[C]([C])[C];190.0981:[C](=[C][C]=O)[C]1C([C])([C]C([C][C]1[C])=O)[C];205.1209:[C](=[C]C([C])=O)[C]1C([C])([C]C([C][C]1[C])=O)[C] 222.125594436 CNP0215152 C13H18O3 57.0697:[C4H7+H]+H+;95.0489:[C6H9O-2H]+;97.0644:[C6H9O]+;98.0682:[C6H9O]+H+;107.0495:[C7H9O-2H]+;121.0652:[C8H11O-2H]+;123.0789:[C8H11O]+;125.0584:[C7H9O2]+;135.0805:[C9H13O-2H]+;149.0593:[C9H11O2-2H]+;163.1124:[C11H15O]+;167.0702:[C9H11O3]+;177.1274:[C12H16O]+H+;178.1298:[C12H18O]+;190.0981:[C12H15O2-H]+;205.1209:[C13H18O2-H]+ UHFFFAOYSA LYMNQFZEIGCRGT 447.3714384698847 57.0697_282.3;95.0489_169.4;97.0644_260.6;98.0682_97.7;107.0495_738.4;121.0652_145.5;123.0789_102.1;125.0584_136.8;135.0805_134.6;149.0593_564.7;163.1124_93.4;167.0702_110.8;177.1274_999.0;178.1298_95.6;190.0981_217.2;205.1209_260.6 16 50 697 697_CNP0215152 0.6306728868629969 0.4291342530083343 InChI=1S/C13H18O3/c1-4-16-9-5-6-11-7-8-12(14-2)13(10-11)15-3/h5-8,10H,4,9H2,1-3H3 708.0;1784.0;1584.0;1784.0;1584.0;1684.0;1572.0;1224.0;1224.0;1584.0;708.0;360.0;808.0;1324.0;972.0;1172.0;1224.0;908.0;972.0;1324.0 2 68.9974:[c]([c][O])O[C];79.0547:[C](=[C][C])c([c])[c];81.0697:[C](=[C][C])c([c])[c];91.0548:[C](=[C][C])c([c][c])[c];93.0703:[C](=[C][C])c([c][c])[c];95.0489:[C](=[C][C]O[C])[c][c];97.0644:[C]([C])O[C][C]=[C][c];98.0682:[C]([C])O[C][C]=[C][c];105.0449:[c]1[c][c][c]c([c]1)O[C];107.0495:[c]1[c][c][c]c([c]1)O[C];111.0444:c([c])(c([c])O[C])O[C];119.0501:[c]1[c]c([C])[c]c([c]1)O[C];121.0652:[c]1[c]c([C])[c]c([c]1)O[C];123.0789:[C]([C])O[C][C]=[C]c([c])[c];125.0584:[c]1[c][c][c]c(c1[O])O[C];135.0432:[c]1[c]c([C])[c]c(c1[O])O[C];135.0805:[C]([C])O[C][C]=[C]c([c][c])[c];149.0593:[C](=[C])c1[c][c]c(c([c]1)O[C])[O];167.0702:[C](=[C][C][O])[c][c]c([c]O[C])O[C];190.0981:[C]([C])O[C][C]=[C]c1[c][c][c]c([c]1)O[C] 222.125594436 CNP0237791 C13H18O3 68.9974:[C3H3O2-2H]+;79.0547:[C6H6]+H+;81.0697:[C6H6+2H]+H+;91.0548:[C7H7]+;93.0703:[C7H7+H]+H+;95.0489:[C6H7O]+;97.0644:[C6H9O]+;98.0682:[C6H9O]+H+;105.0449:[C7H5O]+;107.0495:[C7H5O+H]+H+;111.0444:[C6H8O2-H]+;119.0501:[C8H6O]+H+;121.0652:[C8H6O+2H]+H+;123.0789:[C8H11O]+;125.0584:[C7H6O2+2H]+H+;135.0432:[C8H7O2]+;135.0805:[C9H12O-H]+;149.0593:[C9H8O2]+H+;167.0702:[C9H11O3]+;190.0981:[C12H14O2]+ UHFFFAOYSA MUDMWQINEVWPNY 403.2734266957071 68.9974_178.1;79.0547_156.4;81.0697_282.3;91.0548_202.0;93.0703_238.9;95.0489_169.4;97.0644_260.6;98.0682_97.7;105.0449_215.0;107.0495_738.4;111.0444_119.4;119.0501_108.6;121.0652_145.5;123.0789_102.1;125.0584_136.8;135.0432_175.9;135.0805_134.6;149.0593_564.7;167.0702_110.8;190.0981_217.2 20 50 697 697_CNP0237791 0.5387138161516576 1.0 InChI=1S/C11H6O4/c12-10-2-1-6-9(15-10)5-8-7(11(6)13)3-4-14-8/h1-5,13H CCMSLIB00003135515 GIJHDGJRTUSBJR 799 799_CCMSLIB00003135515 1.0 1.0 InChI=1S/C14H22O3/c1-13(2)5-4-6-14(3)8-9(12(16)17)10(15)7-11(13)14/h8,10-11,15H,4-7H2,1-3H3,(H,16,17) CCMSLIB00000854569 LQZXAHKUYJVAAR 800 800_CCMSLIB00000854569 1.0 1.0 InChI=1S/C9H10O4/c1-5-3-6(10)4-7(11)8(5)9(12)13-2/h3-4,10-11H,1-2H3 CCMSLIB00004694549 NCCWCZLEACWJIN 895 895_CCMSLIB00004694549 1.0 1.0 InChI=1S/C11H6O4/c12-10-2-1-6-9(15-10)5-8-7(11(6)13)3-4-14-8/h1-5,13H CCMSLIB00003135614 GIJHDGJRTUSBJR 902 902_CCMSLIB00003135614 1.0 1.0 InChI=1S/C13H16O2/c1-9(2)4-5-12-8-11(10(3)14)6-7-13(12)15/h4,6-8,15H,5H2,1-3H3 CCMSLIB00004692173 QJAPFSSVKIZTMR 1095 1095_CCMSLIB00004692173 1.0 1.0 InChI=1S/C36H75N/c1-4-7-10-13-16-19-22-25-28-31-34-37(35-32-29-26-23-20-17-14-11-8-5-2)36-33-30-27-24-21-18-15-12-9-6-3/h4-36H2,1-3H3 853.0;348.0;348.0;753.0;348.0;348.0;653.0;753.0;853.0;853.0;653.0;753.0 2 43.0548:[C]([C])[C];57.0702:[C]([C])[C][C];69.0716:[C]([C])[C][C][C];71.087:[C]([C])[C][C][C];85.1013:[C]([C])[C][C][C][C];268.2996:[C]([C])[C][C][C][C][C][C][C][C][C][C][N][C][C][C][C][C][C];269.3022:[C]([C])[C][C][C][C][C][C][C][C][C][C][N][C][C][C][C][C][C];270.3157:[C]([C])[C][C][C][C][C][C][C][C][C][C][N][C][C][C][C][C][C];284.3333:[C]([C])[C][C][C][C][C][C][C][C][C][C][N][C][C][C][C][C][C][C];296.3318:[C]([C])[C][C][C][C][C][C][C][C][C][C][N][C][C][C][C][C][C][C][C];297.3342:[C]([C])[C][C][C][C][C][C][C][C][C][C][N][C][C][C][C][C][C][C][C];298.3471:[C]([C])[C][C][C][C][C][C][C][C][C][C][N][C][C][C][C][C][C][C][C] 521.5899514 CNP0081825 C36H75N 43.0548:[C3H7]+;57.0702:[C4H9]+;69.0716:[C5H10-H]+;71.087:[C5H11]+;85.1013:[C6H13]+;268.2996:[C18H37N]+H+;269.3022:[C18H37N+H]+H+;270.3157:[C18H37N+2H]+H+;284.3333:[C19H39N+2H]+H+;296.3318:[C20H41N]+H+;297.3342:[C20H41N+H]+H+;298.3471:[C20H41N+2H]+H+ UHFFFAOYSA SWZDQOUHBYYPJD 155.47000029550028 43.0548_8.8;57.0702_26.0;69.0716_4.2;71.087_5.7;85.1013_41.0;268.2996_80.9;269.3022_16.0;270.3157_999.0;284.3333_5.1;296.3318_85.9;297.3342_12.0;298.3471_999.0 12 22 1392 1392_CNP0081825 1.0 1.0 InChI=1S/C29H38N2O4/c1-6-18-17-31-10-8-20-14-27(33-3)29(35-5)16-23(20)25(31)12-21(18)11-24-22-15-28(34-4)26(32-2)13-19(22)7-9-30-24/h13-16,18,21,25H,6-12,17H2,1-5H3 CCMSLIB00004714032 FBRKYRSUSJWLHH 1376 1376_CCMSLIB00004714032 1.0 1.0 InChI=1S/C39H68O6/c1-4-6-8-10-12-14-16-18-19-21-23-25-27-29-31-33-39(42)45-37(34-43-36(3)40)35-44-38(41)32-30-28-26-24-22-20-17-15-13-11-9-7-5-2/h6,8,12,14,18-19,37H,4-5,7,9-11,13,15-17,20-35H2,1-3H3 348.0;696.0;612.0;348.0;348.0;448.0;348.0;448.0;612.0;708.0;448.0;708.0;796.0;708.0;360.0;708.0;696.0;696.0;796.0;896.0;896.0 2 57.0691:[C]([C])[C][C];81.0701:[C]([C])=[C][C][C]=[C];83.0846:[C]([C])[C]=[C][C][C];85.1009:[C]([C])[C][C][C][C];95.0854:[C]([C])[C]=[C][C][C]=[C];97.101:[C]([C])[C]=[C][C][C]=[C];109.1009:[C]([C])[C]=[C][C][C]=[C][C];111.1161:[C]([C])[C]=[C][C][C]=[C][C];123.1165:[C]([C])[C]=[C][C][C]=[C][C][C];127.1113:[C]([C])[C][C][C][C][C][C]=O;137.1315:[C]([C])[C]=[C][C][C]=[C][C][C]=[C];183.1735:[C]([C])[C][C][C][C][C][C][C][C][C][C]=O;185.0802:[C]([C])[C][C]C(=O)O[C][C]OC([C])=O;211.2077:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C]=O;255.228:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C]C(=O)[O];283.2634:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C]C(=O)O[C][C];383.3144:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C]C(=O)O[C][C]OC([C][C][C][C])=O;411.3469:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C]C(=O)O[C][C]OC([C][C][C][C][C][C])=O;412.3489:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C]C(=O)O[C][C]OC([C][C][C][C][C][C])=O;435.3466:[C]([C])[C]=[C][C][C]=[C][C][C]=[C][C][C][C][C][C][C][C]C(=O)O[C][C]OC([C][C][C][C][C][C])=O;467.4088:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C]C(=O)O[C][C]OC([C][C][C][C][C][C][C][C]=[C][C])=O 632.5015898959999 CNP0151440 C39H68O6 57.0691:[C4H9]+;81.0701:[C6H8]+H+;83.0846:[C6H10]+H+;85.1009:[C6H13]+;95.0854:[C7H11]+;97.101:[C7H11+H]+H+;109.1009:[C8H13]+;111.1161:[C8H13+H]+H+;123.1165:[C9H14]+H+;127.1113:[C8H14O]+H+;137.1315:[C10H15+H]+H+;183.1735:[C12H22O]+H+;185.0802:[C9H14O4-H]+;211.2077:[C14H26O]+H+;255.228:[C16H31O2]+;283.2634:[C18H34O2]+H+;383.3144:[C23H42O4]+H+;411.3469:[C25H46O4]+H+;412.3489:[C25H46O4+H]+H+;435.3466:[C27H44O4+2H]+H+;467.4088:[C29H52O4+2H]+H+ UHFFFAOYSA UCLAKHRTNSBSRH 319.19806969490645 57.0691_347.5;81.0701_308.4;83.0846_186.8;85.1009_999.0;95.0854_955.6;97.101_199.8;109.1009_564.7;111.1161_191.1;123.1165_477.8;127.1113_868.7;137.1315_265.0;183.1735_521.2;185.0802_230.2;211.2077_195.5;255.228_178.1;283.2634_195.5;383.3144_477.8;411.3469_434.3;412.3489_208.5;435.3466_204.1;467.4088_182.4 21 29 1832 1832_CNP0151440 1.0 0.8613838747383193 InChI=1S/C34H68N2O8/c1-25(35)28(39)22-18-14-11-13-17-21-27(38)20-16-12-9-7-5-3-4-6-8-10-15-19-23-29(26(2)36)43-34-33(42)32(41)31(40)30(24-37)44-34/h25-26,28-34,37,39-42H,3-24,35-36H2,1-2H3 696.0;796.0;696.0;796.0;796.0;653.0;1056.0;696.0;696.0;348.0;448.0;448.0;348.0;1144.0;1144.0;1044.0;1056.0 2 57.0691:[C]([C])[C][C];83.0846:[C]([C])[C][C][C][C];85.1009:[C]([C])[C][C][C][C];97.101:[C]([C])[C][C][C][C][C];111.1161:[C]([C])[C][C][C][C][C][C];127.1113:[C][C][C][C][C][C]([C][C])[O];145.1011:[C]([C])[C][C]([C]([C])[N])O[C][O];183.1735:[C]([C])[C][C][C][C][C]C([C][C][C][C])=O;211.2077:[C]([C])[C][C][C][C][C]C([C][C][C][C][C][C])=O;237.1081:[C]([C])([C]O[C]1[C]([C]([C]([C]([C][O])O1)[O])[O])[O])[N];255.228:[C]([C])[C][C]C([C][C][C][C][C][C][C][C]([C]([C])[N])[O])=O;283.2634:[C]([C])[C][C][C][C]C([C][C][C][C][C][C][C][C]([C]([C])[N])[O])=O;369.3509:[C]([C][C][C][C][C][C][C]C([C][C][C][C][C][C][C][C]([C]([C])[N])[O])=O)[C][C][C][C];383.3144:[C]([C][C][C][C][C][C][C]C([C])=O)[C][C][C][C][C][C][C]([C]([C])[N])O[C]O[C][C][O];411.3469:[C]([C][C][C][C][C][C][C]C([C][C][C])=O)[C][C][C][C][C][C][C]([C]([C])[N])O[C]O[C][C][O];412.3489:[C]([C][C][C][C][C][C][C]C([C][C][C])=O)[C][C][C][C][C][C][C]([C]([C])[N])O[C]O[C][C][O];467.4088:[C]([C][C][C][C][C][C][C]C([C][C][C][C][C][C][C][C]([C][N])[O])=O)[C][C][C][C][C][C][C]([C]([C])[N])O[C] 632.4975671359998 CNP0147382 C34H68N2O8 57.0691:[C4H8]+H+;83.0846:[C6H12-H]+;85.1009:[C6H12]+H+;97.101:[C7H14-H]+;111.1161:[C8H16-H]+;127.1113:[C8H15O]+;145.1011:[C7H14NO2]+H+;183.1735:[C12H22O]+H+;211.2077:[C14H26O]+H+;237.1081:[C9H18NO6]+H+;255.228:[C15H30NO2-H]+;283.2634:[C17H34NO2-H]+;369.3509:[C23H46NO2]+H+;383.3144:[C22H42NO4-H]+;411.3469:[C24H46NO4-H]+;412.3489:[C24H46NO4]+;467.4088:[C28H55N2O3]+ UHFFFAOYSA JVNAFTWQOXCOPF 274.9520700827906 57.0691_347.5;83.0846_186.8;85.1009_999.0;97.101_199.8;111.1161_191.1;127.1113_868.7;145.1011_221.5;183.1735_521.2;211.2077_195.5;237.1081_182.4;255.228_178.1;283.2634_195.5;369.3509_178.1;383.3144_477.8;411.3469_434.3;412.3489_208.5;467.4088_182.4 17 29 1832 1832_CNP0147382 0.07063957112332758 0.842533370959559 InChI=1S/C34H68N2O8/c1-25(35)28(39)22-18-14-10-8-6-4-3-5-7-9-12-16-20-27(38)21-17-13-11-15-19-23-29(26(2)36)43-34-33(42)32(41)31(40)30(24-37)44-34/h25-26,28-34,37,39-42H,3-24,35-36H2,1-2H3 696.0;796.0;696.0;796.0;796.0;653.0;1056.0;653.0;653.0;348.0;696.0;696.0;348.0;1144.0;1144.0;1044.0;1056.0 2 57.0691:[C]([C])[C][C];83.0846:[C]([C])[C][C][C][C];85.1009:[C]([C])[C][C][C][C];97.101:[C]([C])[C][C][C][C][C];111.1161:[C]([C])[C][C][C][C][C][C];127.1113:[C]([C])[C][C][C][C]([C][C])[O];145.1011:[C]([C])[C][C]([C]([C])[N])O[C][O];183.1735:[C]([C][C])[C][C][C][C][C][C][C]([C][C])[O];211.2077:[C]([C][C][C][C])[C][C][C][C][C][C][C]([C][C])[O];237.1081:[C]([C])([C]O[C]1[C]([C]([C]([C]([C][O])O1)[O])[O])[O])[N];255.228:[C]([C][C][C][C][C][C][C][C]=O)[C][C][C][C][C][C][C][O];283.2634:[C]([C][C][C][C][C][C][C]C([C][C])=O)[C][C][C][C][C][C][C][O];369.3509:[C]([C][C][C][C][C][C][C]C([C][C][C][C][C])=O)[C][C][C][C][C][C][C]([C]([C])[N])[O];383.3144:[C][C][C][C][C][C][C][C]C([C][C][C][C][C][C][C][C]([C]([C])[N])O[C]O[C][C][O])=O;411.3469:[C]([C][C][C][C][C][C][C]C([C][C][C][C][C][C][C][C]([C]([C])[N])O[C]O[C][C][O])=O)[C][C];412.3489:[C]([C][C][C][C][C][C][C]C([C][C][C][C][C][C][C][C]([C]([C])[N])O[C]O[C][C][O])=O)[C][C];467.4088:[C]([C][C][C][C][C][C][C]C([C][C][C][C][C][C][C][C]([C]([C])[N])O[C])=O)[C][C][C][C][C][C][C]([C][N])[O] 632.4975671359998 CNP0431321 C34H68N2O8 57.0691:[C4H8]+H+;83.0846:[C6H12-H]+;85.1009:[C6H12]+H+;97.101:[C7H14-H]+;111.1161:[C8H16-H]+;127.1113:[C8H15O]+;145.1011:[C7H14NO2]+H+;183.1735:[C12H23O]+;211.2077:[C14H27O]+;237.1081:[C9H18NO6]+H+;255.228:[C16H30O2]+H+;283.2634:[C18H34O2]+H+;369.3509:[C23H46NO2]+H+;383.3144:[C22H42NO4-H]+;411.3469:[C24H46NO4-H]+;412.3489:[C24H46NO4]+;467.4088:[C28H55N2O3]+ UHFFFAOYSA LYNDULNHYYOTNP 268.9350256638338 57.0691_347.5;83.0846_186.8;85.1009_999.0;97.101_199.8;111.1161_191.1;127.1113_868.7;145.1011_221.5;183.1735_521.2;211.2077_195.5;237.1081_182.4;255.228_178.1;283.2634_195.5;369.3509_178.1;383.3144_477.8;411.3469_434.3;412.3489_208.5;467.4088_182.4 17 29 1832 1832_CNP0431321 0.06999502344152644 0.604187324968375 InChI=1S/C39H68O6/c1-24(2)25(3)12-13-26(4)30-16-17-31-29-15-14-27-22-28(18-20-33(27,5)32(29)19-21-34(30,31)6)44-38(10)35(7,23-40)45-39(11,43)37(9,42)36(38,8)41/h14,24-26,28-32,40-43H,12-13,15-23H2,1-11H3 696.0;1044.0;796.0;348.0;1044.0;1044.0;1044.0;796.0;1044.0;1168.0;1044.0;1256.0;708.0;1044.0;1156.0;1604.0;1068.0 2 57.0691:[C]([C])[C][C];81.0701:[C]1[C][C][C]([C])[C]1;83.0846:[C][C][C]([C])[C][C];85.1009:[C]([C])([C])[C]([C])[C];95.0854:[C]1[C][C]C([C])([C])[C]1;97.101:[C]([C])[C]([C])[C][C][C];109.1009:[C]1[C][C]([C][C])[C]([C])[C]1;111.1161:[C]([C][C]([C])[C][C])[C][C];123.1165:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;129.0553:[C]([C])C([C])(C([C])([O])[O])[O];137.1315:[C]1[C][C]([C]([C])[C])C([C])([C])[C]1;145.1011:[C]1[C]=C2[C][C][C][C]C2([C])[C][C]1;369.3509:[C]([C][C]([C])[C][C])[C]([C])[C]1[C][C][C]2[C]3[C][C]=C4[C][C][C][C]C4([C])[C]3[C][C]C12[C];411.3469:[C]([C][C]([C])[C][C])[C]([C])[C]1[C][C][C]2[C]3[C][C]=C4[C][C]([C][C]C4([C])[C]3[C][C]C12[C])O[C][C];412.3489:[C]([C])[C]([C])[C]1[C][C][C]2[C]3[C][C]=C4[C][C]([C][C]C4([C])[C]3[C][C]C12[C])O[C]([C])[C]([C])[C][O];435.3466:[C]1[C]=C2[C][C]([C][C]C2([C])[C]3[C][C][C]([C])[C]([C][C])[C]13)OC([C])([C]([C])[C][O])C([C])([C]([C])[O])[O];467.4088:[C]([C][C]([C])[C]([C])[C])[C]([C])[C]1[C][C][C]2[C]3[C][C]=C4[C][C]([C][C]C4([C])[C]3[C][C]C12[C])O[C]([C])[C]([C])[C] 632.5015898959999 CNP0314190 C39H68O6 57.0691:[C4H8]+H+;81.0701:[C6H9]+;83.0846:[C6H12-H]+;85.1009:[C6H13]+;95.0854:[C7H11]+;97.101:[C7H13]+;109.1009:[C8H13]+;111.1161:[C8H16-H]+;123.1165:[C9H15]+;129.0553:[C6H10O3-H]+;137.1315:[C10H17]+;145.1011:[C11H15-2H]+;369.3509:[C27H44]+H+;411.3469:[C29H47O]+;412.3489:[C28H45O2-H]+;435.3466:[C27H44O4+2H]+H+;467.4088:[C33H54O]+H+ UHFFFAOYSA LLYWQHCOIOSCFV 192.85542786403445 57.0691_347.5;81.0701_308.4;83.0846_186.8;85.1009_999.0;95.0854_955.6;97.101_199.8;109.1009_564.7;111.1161_191.1;123.1165_477.8;129.0553_199.8;137.1315_265.0;145.1011_221.5;369.3509_178.1;411.3469_434.3;412.3489_208.5;435.3466_204.1;467.4088_182.4 17 29 1832 1832_CNP0314190 0.06933763407175372 0.4931890651036844 InChI=1S/C39H68O6/c1-4-7-10-13-16-19-22-25-28-31-37(40)43-34-36(45-39(42)33-30-27-24-21-18-15-12-9-6-3)35-44-38(41)32-29-26-23-20-17-14-11-8-5-2/h7-12,36H,4-6,13-35H2,1-3H3 448.0;796.0;348.0;448.0;796.0;348.0;796.0;348.0;796.0;708.0;796.0;460.0;908.0;360.0 2 57.0691:[C]([C])[C]=[C];81.0701:[C]([C])=[C][C][C][C];83.0846:[C]([C])[C]=[C][C][C];85.1009:[C]([C])[C]=[C][C][C];95.0854:[C]([C])=[C][C][C][C][C];97.101:[C]([C])[C]=[C][C][C][C];109.1009:[C]([C])=[C][C][C][C][C][C];111.1161:[C]([C])[C]=[C][C][C][C][C];123.1165:[C]([C])=[C][C][C][C][C][C][C];127.1113:[C]([C])[C][C][C][C][C][C]=O;137.1315:[C]([C])=[C][C][C][C][C][C][C][C];183.1735:[C]([C])[C]=[C][C][C][C][C][C][C][C][C]=O;383.3144:[C]([C])[C]=[C][C][C][C][C][C][C][C]C(=O)O[C]([C]OC([C][C][C][C][C][C][C])=O)[C];435.3466:[C]([C])[C]=[C][C][C][C][C][C][C][C]C(=O)O[C][C]([C])OC([C][C][C][C][C][C][C][C]=[C][C][C])=O 632.5015898959999 CNP0235352 C39H68O6 57.0691:[C4H7+H]+H+;81.0701:[C6H10-H]+;83.0846:[C6H11]+;85.1009:[C6H11+H]+H+;95.0854:[C7H12-H]+;97.101:[C7H13]+;109.1009:[C8H14-H]+;111.1161:[C8H15]+;123.1165:[C9H16-H]+;127.1113:[C8H14O]+H+;137.1315:[C10H18-H]+;183.1735:[C12H21O+H]+H+;383.3144:[C23H40O4+2H]+H+;435.3466:[C27H47O4]+ UHFFFAOYSA PILYSWNNZCMIMF 157.42499757573162 57.0691_347.5;81.0701_308.4;83.0846_186.8;85.1009_999.0;95.0854_955.6;97.101_199.8;109.1009_564.7;111.1161_191.1;123.1165_477.8;127.1113_868.7;137.1315_265.0;183.1735_521.2;383.3144_477.8;435.3466_204.1 14 29 1832 1832_CNP0235352 0.07541530553485583 0.2849139376622959 InChI=1S/C34H69N2O6P/c1-30(2)23-19-15-11-7-5-9-13-17-21-25-33(37)32(29-42-43(39,40)41-28-27-35)36-34(38)26-22-18-14-10-6-8-12-16-20-24-31(3)4/h21,25,30-33,37H,5-20,22-24,26-29,35H2,1-4H3,(H,36,38)(H,39,40) 348.0;796.0;696.0;348.0;796.0;696.0;796.0;696.0;796.0;696.0;796.0;883.0;653.0;696.0;683.0 2 57.0691:[C]([C])([C])[C];81.0701:[C]([C])[C][C][C]=[C];83.0846:[C]([C])[C][C][C]=[C];85.1009:[C]([C])[C][C]([C])[C];95.0854:[C][C][C][C][C][C]=[C];97.101:[C][C][C][C][C][C]=[C];109.1009:[C]([C][C][C][C][C]=[C])[C];111.1161:[C]([C][C][C][C][C]=[C])[C];123.1165:[C]([C][C][C][C][C]=[C])[C][C];127.1113:[C][C][C][C][C][C]=[C][C][O];137.1315:[C]([C][C][C][C][C]=[C])[C][C][C];139.0366:[C]([C][N])O[P](=O)O[C];183.1735:[C]([C][C][C][C][C][C]C(=[N])[O])[C][C][C];211.2077:[C]([C][C][C][C][C]=[C][C][O])[C][C][C][C][C][C];283.2634:[C]([C][C][C][C][C][C]C(=N[C][C][O])[O])[C][C][C][C][C]([C])[C] 632.489324558 CNP0171000 C34H69N2O6P 57.0691:[C4H9]+;81.0701:[C6H10-H]+;83.0846:[C6H10]+H+;85.1009:[C6H13]+;95.0854:[C7H12-H]+;97.101:[C7H12]+H+;109.1009:[C8H14-H]+;111.1161:[C8H14]+H+;123.1165:[C9H16-H]+;127.1113:[C8H14O]+H+;137.1315:[C10H18-H]+;139.0366:[C3H7NO3P+2H]+H+;183.1735:[C11H21NO]+;211.2077:[C14H26O]+H+;283.2634:[C17H33NO2]+ UHFFFAOYSA WYQBRFRNUNCSJW 90.94397893097975 57.0691_347.5;81.0701_308.4;83.0846_186.8;85.1009_999.0;95.0854_955.6;97.101_199.8;109.1009_564.7;111.1161_191.1;123.1165_477.8;127.1113_868.7;137.1315_265.0;139.0366_260.6;183.1735_521.2;211.2077_195.5;283.2634_195.5 15 29 1832 1832_CNP0171000 0.04472169182150679 1.0 InChI=1S/C36H56NO6/c1-2-3-4-5-8-13-31(38)14-9-6-7-10-15-33(35(41)42)34(40)20-22-36(43)21-11-12-29(36)25-30-24-28(26-37-30)23-27-16-18-32(39)19-17-27/h16-19,24,26,29,31,33-34,38-40,43H,2-15,20-23,25H2,1H3,(H,41,42)/q-1 348.0;1772.0;696.0;808.0;796.0;896.0;908.0;448.0;696.0;2120.0;796.0;796.0;808.0;808.0;1056.0;1191.0;1685.0;1585.0;2068.0 2 57.0701:[C]([C])[C][C];81.0696:[c][c]c([c][c])[C];101.0596:[C]([C])[C][C]C(=O)[O];109.1011:[C]([C])[C][C][C][C][C][C];111.0804:[C]1[C][C]C([C])([C]1[C])[O];133.0862:[C]([C])[C][C]([C][O])C(=O)[O];137.1328:[C]([C])[C][C][C][C][C][C][C][C];173.0783:[c]1[c]c([c][c]c1[O])[C]c2[c][c][n-][c]2;177.1105:[C]1[C][C]C([C])([C]1[C]c2[c][c][c][n-]2)[O];183.064:[c]([c][c][C]c1[c]c([C][C])[n-][c]1)c([c])[O];211.0933:[c]1[c]c([c][c]c1[O])[C]c2[c]c([C][C][C])[n-][c]2;283.2668:[C]([C])[C][C][C][C][C][C]([C][C][C][C][C][C][C][C]([C][C])[O])[O];299.2608:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C]([C]([C])[O])C(=O)[O];313.2743:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C]([C]([C][C])[O])C(=O)[O];383.3162:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C]([C]([C][C][C]([C][C][C])[O])[O])C(=O)[O];413.2622:[C]([C])[C][C]([C]([C][C]C1([C][C][C][C]1[C]c2[c]c([C]c3[c][c]c([c][c]3)[O])[c][n-]2)[O])[O])[C][O];423.3448:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C]([C]([C][C]C1([C][C][C][C]1[C][c])[O])[O])C(=O)[O];435.345:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C]([C]([C][C]C1([C][C][C][C]1[C][c][c])[O])[O])C(=O)[O];439.3742:[C]([C])[C][C][C][C][C][C]([C][C][C][C][C][C][C]([C]([C][C]C1([C][C][C][C]1[C][c][n-])[O])[O])[C][O])[O] 598.41131209191 CNP0309634 C36H56NO6- 57.0701:[C4H9]+;81.0696:[C6H6+2H]+H+;101.0596:[C5H8O2]+H+;109.1011:[C8H14-H]+;111.0804:[C7H12O-H]+;133.0862:[C6H10O3+2H]+H+;137.1328:[C10H19-2H]+;173.0783:[C11H9NO+H]+H+;177.1105:[C11H14NO]+H+;183.064:[C12H11NO-2H]+;211.0933:[C14H14NO-H]+;283.2668:[C18H36O2-H]+;299.2608:[C18H33O3+H]+H+;313.2743:[C19H35O3+H]+H+;383.3162:[C23H42O4]+H+;413.2622:[C25H33NO4+H]+H+;423.3448:[C26H45O4+H]+H+;435.345:[C27H46O4]+H+;439.3742:[C26H47NO4+H]+H+ UHFFFAOYSA BGKZYMYPODAKRB 362.0308495747527 57.0701_422.7;81.0696_361.2;101.0596_438.0;109.1011_614.8;111.0804_376.5;133.0862_660.9;137.1328_376.5;173.0783_322.8;177.1105_315.1;183.064_338.1;211.0933_307.4;283.2668_361.2;299.2608_315.1;313.2743_353.5;383.3162_537.9;413.2622_422.7;423.3448_499.5;435.345_307.4;439.3742_430.3 19 30 1859 1859_CNP0309634 1.0 0.950745796948541 InChI=1S/C37H58O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-36(40)43-28-31-26-35(42-5)33(37(41)34(31)27-38)23-22-30(4)25-32(39)24-29(2)3/h22,24,26-27,41H,6-21,23,25,28H2,1-5H3 348.0;1091.0;796.0;696.0;1355.0;808.0;1191.0;2067.0;1572.0;908.0;708.0;1772.0;1572.0;360.0;348.0;796.0;908.0;1772.0;896.0 2 57.0701:[C]([C])[C][C];81.0696:C([C])([C])=[C][C][C];97.1004:[C]([C])[C][C][C][C][C];101.0596:[C]([C])[C]C(=O)O[C];109.1011:C([C])([C])=[C][C][C][C][C];111.0804:[C]([C])[C][C][C][C][C]=O;137.1328:[C][C]=C([C])[C][C][C]=C([C])[C];149.1328:[C]([C]=C([C])[C][C][C]=C([C])[C])[c];151.0732:[C]([C]=[C][C])c(c([c])O[C])[c][O];183.064:c1([c]c([c]c(c1[C]=O)[O])O[C])[C][O];195.0604:c1([c]c(c([C])c(c1[C]=O)[O])O[C])[C][O];199.0574:c([c][c]O[C])([C]O[C]=O)c([C]=O)[c][O];211.0933:[C]([C])[C][C][C]C(=O)O[C][c]c([C]=O)[c][O];283.2668:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]C(=O)[O];301.1439:[C]([C]=C([C])[C]C([C]=C([C])[C])=O)c1c([c][c]c([C]=O)c1[O])O[C];399.1815:[C]([C])[C][C]C(=O)O[C]c1[c]c(c([C][C]=C([C])[C]C([C]=[C][C])=O)c(c1[C]=O)[O])O[C];413.2622:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]C(=O)O[C]c1[c][c][c]c(c1[C]=O)[O];423.3448:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]C(=O)O[C][c][c]c(c([C])[c][O])O[C];435.345:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]C(=O)O[C]c1[c]c(c([C])c([c]1)[O])O[C] 598.423339576 CNP0361159 C37H58O6 57.0701:[C4H9]+;81.0696:[C6H9]+;97.1004:[C7H14-H]+;101.0596:[C5H8O2]+H+;109.1011:[C8H12]+H+;111.0804:[C7H12O-H]+;137.1328:[C10H15+H]+H+;149.1328:[C11H15+H]+H+;151.0732:[C9H11O2]+;183.064:[C9H8O4+2H]+H+;195.0604:[C10H10O4]+H+;199.0574:[C9H8O5+2H]+H+;211.0933:[C11H14O4]+H+;283.2668:[C18H35O2]+;301.1439:[C18H21O4]+;399.1815:[C23H28O6-H]+;413.2622:[C26H39O4-2H]+;423.3448:[C26H44O4+2H]+H+;435.345:[C27H44O4+2H]+H+ UHFFFAOYSA ZTJZNRQMSBGEOJ 344.19930859890565 57.0701_422.7;81.0696_361.2;97.1004_445.7;101.0596_438.0;109.1011_614.8;111.0804_376.5;137.1328_376.5;149.1328_307.4;151.0732_322.8;183.064_338.1;195.0604_376.5;199.0574_338.1;211.0933_307.4;283.2668_361.2;301.1439_522.6;399.1815_307.4;413.2622_422.7;423.3448_499.5;435.345_307.4 19 30 1859 1859_CNP0361159 0.01104251108189309 0.9449472011407108 InChI=1S/C37H58O6/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-37(40)41-29-28-35(30-42-33(5)38)36(43-34(6)39)27-26-32(4)24-22-23-31(2)3/h14-15,23,26,28,36H,7-13,16-21,25,27,29-30H2,1-6H3 348.0;448.0;796.0;696.0;696.0;796.0;808.0;796.0;908.0;696.0;896.0;796.0;1160.0;808.0;708.0;796.0;460.0;796.0;696.0;908.0;1072.0 2 57.0701:[C]([C])[C][C];81.0696:[C](C#[C])=C([C])[C];95.0852:[C]([C])[C][C][C][C]=[C];97.1004:[C]([C])[C][C][C][C]=[C];101.0596:[C]([C])[C]C(=O)O[C];109.1011:[C]([C])[C][C][C][C][C]=[C];111.0804:[C]([C])[C][C][C][C][C]=O;137.1328:[C]([C])[C][C][C][C][C][C]=[C][C];149.1328:[C](C#CC([C])=[C][C][C])=C([C])[C];151.0732:C(#[C])C([C])=[C][C][C]OC([C])=O;173.0783:[C]([C]=[C][C]OC([C])=O)OC([C])=O;183.064:[C]([C])C(=O)O[C][C]=[C][C]OC([C])=O;195.0604:[C]([C])[C](C(=[C])[C]OC([C])=O)OC([C])=O;199.0574:[C]([C]=C([C]OC([C])=O)[C]OC([C])=O)[O];201.0755:[C]([C]=C([C]OC([C])=O)[C]OC([C])=O)[O];211.0933:[C]([C])[C][C]C(=O)O[C][C]=[C][C]OC([C])=O;283.2668:[C]([C])[C][C][C][C][C][C][C]=[C][C][C][C][C][C][C][C]C(=O)[O];301.1439:[C](C#CC([C])=[C][C][C]([C]=[C][C]OC([C])=O)OC([C])=O)=C([C])[C];413.2622:[C](=[C])[C][C][C][C][C][C][C]C(=O)O[C][C]=[C][C]([C][C]=C([C])C#C[C]=C([C])[C])OC([C])=O;423.3448:[C]([C])[C][C][C][C][C][C][C]=[C][C][C][C][C][C][C][C]C(=O)O[C][C]=C([C])[C]([C])OC([C])=O;435.345:[C]([C])[C][C][C][C][C][C][C]=[C][C][C][C][C][C][C][C]C(=O)O[C][C]=C([C])[C]([C][C])OC([C])=O 598.423339576 CNP0150548 C37H58O6 57.0701:[C4H9]+;81.0696:[C6H7+H]+H+;95.0852:[C7H12-H]+;97.1004:[C7H12]+H+;101.0596:[C5H8O2]+H+;109.1011:[C8H14-H]+;111.0804:[C7H12O-H]+;137.1328:[C10H18-H]+;149.1328:[C11H14+2H]+H+;151.0732:[C9H10O2]+H+;173.0783:[C8H10O4+2H]+H+;183.064:[C9H12O4-H]+;195.0604:[C10H13O4-2H]+;199.0574:[C9H12O5-H]+;201.0755:[C9H12O5]+H+;211.0933:[C11H16O4-H]+;283.2668:[C18H33O2+H]+H+;301.1439:[C18H22O4-H]+;413.2622:[C26H36O4]+H+;423.3448:[C26H44O4+2H]+H+;435.345:[C27H45O4+H]+H+ UHFFFAOYSA DOXCGFMAMLKNRD 342.10003803225624 57.0701_422.7;81.0696_361.2;95.0852_999.0;97.1004_445.7;101.0596_438.0;109.1011_614.8;111.0804_376.5;137.1328_376.5;149.1328_307.4;151.0732_322.8;173.0783_322.8;183.064_338.1;195.0604_376.5;199.0574_338.1;201.0755_322.8;211.0933_307.4;283.2668_361.2;301.1439_522.6;413.2622_422.7;423.3448_499.5;435.345_307.4 21 30 1859 1859_CNP0150548 0.013076852878558516 0.9244469652357744 InChI=1S/C37H58O6/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-37(40)41-29-28-35(30-42-33(5)38)36(43-34(6)39)27-26-32(4)24-22-23-31(2)3/h14-15,23,26,30,36H,7-13,16-21,25,27-29H2,1-6H3 348.0;448.0;796.0;696.0;696.0;796.0;808.0;796.0;908.0;696.0;896.0;796.0;1160.0;808.0;708.0;696.0;460.0;808.0;960.0;908.0;1072.0 2 57.0701:[C]([C])[C][C];81.0696:[C](C#[C])=C([C])[C];95.0852:[C]([C])[C][C][C][C]=[C];97.1004:[C]([C])[C][C][C][C]=[C];101.0596:[C]([C])[C]C(=O)O[C];109.1011:[C]([C])[C][C][C][C][C]=[C];111.0804:[C]([C])[C][C][C][C][C]=O;137.1328:[C]([C])[C][C][C][C][C][C]=[C][C];149.1328:[C](C#CC([C])=[C][C][C])=C([C])[C];151.0732:C(#[C])C([C])=[C][C][C]OC([C])=O;173.0783:[C]([C][C]=[C]OC([C])=O)OC([C])=O;183.064:[C]([C])C(=O)O[C][C][C]=[C]OC([C])=O;195.0604:[C]([C])[C](C([C])=[C]OC([C])=O)OC([C])=O;199.0574:[C]([C]C(=[C]OC([C])=O)[C]OC([C])=O)[O];201.0755:[C]([C]C(=[C]OC([C])=O)[C]OC([C])=O)[O];211.0933:[C]([C]=[C][C])[C]([C]=[C]OC([C])=O)OC([C])=O;283.2668:[C]([C])[C][C][C][C][C][C][C]=[C][C][C][C][C][C][C][C]C(=O)[O];301.1439:[C](C#CC([C])=[C][C][C](C([C][C])=[C]OC([C])=O)OC([C])=O)=[C][C];413.2622:[C](=[C])[C][C][C][C][C][C][C]C(=O)O[C][C][C][C]([C][C]=C([C])C#C[C]=C([C])[C])OC([C])=O;423.3448:[C]([C])[C][C][C][C][C][C][C]=[C][C][C][C][C][C][C][C]C(=O)O[C][C]C(=[C])[C]([C])OC([C])=O;435.345:[C]([C])[C][C][C][C][C][C][C]=[C][C][C][C][C][C][C][C]C(=O)O[C][C]C(=[C])[C]([C][C])OC([C])=O 598.423339576 CNP0430189 C37H58O6 57.0701:[C4H9]+;81.0696:[C6H7+H]+H+;95.0852:[C7H12-H]+;97.1004:[C7H12]+H+;101.0596:[C5H8O2]+H+;109.1011:[C8H14-H]+;111.0804:[C7H12O-H]+;137.1328:[C10H18-H]+;149.1328:[C11H14+2H]+H+;151.0732:[C9H10O2]+H+;173.0783:[C8H10O4+2H]+H+;183.064:[C9H12O4-H]+;195.0604:[C10H13O4-2H]+;199.0574:[C9H12O5-H]+;201.0755:[C9H12O5]+H+;211.0933:[C11H14O4]+H+;283.2668:[C18H33O2+H]+H+;301.1439:[C18H22O4-H]+;413.2622:[C26H37O4]+;423.3448:[C26H44O4+2H]+H+;435.345:[C27H45O4+H]+H+ UHFFFAOYSA JARFURYLQMVLPW 334.67832021110934 57.0701_422.7;81.0696_361.2;95.0852_999.0;97.1004_445.7;101.0596_438.0;109.1011_614.8;111.0804_376.5;137.1328_376.5;149.1328_307.4;151.0732_322.8;173.0783_322.8;183.064_338.1;195.0604_376.5;199.0574_338.1;201.0755_322.8;211.0933_307.4;283.2668_361.2;301.1439_522.6;413.2622_422.7;423.3448_499.5;435.345_307.4 21 30 1859 1859_CNP0430189 0.011692624892981243 0.8514621116947244 InChI=1S/C32H58N2O8/c1-22(2)15-13-11-9-7-8-10-12-14-16-27(36)42-24-18-19-25(32(40)34(5)21-24)33-31(39)30(41-6)29(38)28(37)26(35)20-17-23(3)4/h17,20,22-26,28-30,35,37-38H,7-16,18-19,21H2,1-6H3,(H,33,39) 348.0;708.0;796.0;708.0;708.0;1001.0;1244.0;808.0;853.0;1173.0;653.0;653.0;796.0;1001.0;753.0;696.0 2 57.0701:[C]([C])([C])[C];81.0696:[C](=[C][C]([C])[C])[C];97.1004:[C]([C])[C][C][C][C][C];101.0596:[C]([C])[C][C]C(=O)[O];111.0804:[C](=[C][C]([C])[C])[C][C][O];173.0783:[C]([C])([C]=O)N=C([C]([C][O])O[C])[O];177.1105:[C]([C])N=C([C]([C]([C][O])[O])O[C])[O];183.064:[C]1[C][C]([C]N([C])C([C]1N=[C][O])=O)[O];201.0755:[C](=[C])[C]([C]([C]([C](C(=[N])[O])O[C])[O])[O])[O];211.0933:[C](=[C][C]([C])[C])[C][C]([C]([C]([C][O])O[C])[O])[O];283.2668:[C]([C][C][C][C][C][C]([C])[C])[C][C][C][C]C(=O)O[C]([C][C])[C];301.1439:[C](=[C][C]([C])[C])[C]([C]([C]([C](C(=N[C]([C])[C]=O)[O])O[C])[O])[O])[O];313.2743:[C]([C][C][C][C][C][C]([C])[C])[C][C][C][C]C(=O)O[C][C]N([C])[C]=O;383.3162:[C]([C][C][C][C][C][C]([C])[C])[C][C][C][C]C(=O)O[C]([C][C][C]N=C([C]O[C])[O])[C];399.1815:[C]1[C][C]([C][N]C([C]1N=C([C]([C]([C]([C]([C]=[C][C]([C])[C])[O])[O])[O])O[C])[O])=O)O[C]=O;413.2622:[C]([C][C][C][C])[C][C][C][C]C(=O)O[C]1[C][C][C](C(N([C])[C]1)=O)N=C([C]([C][O])O[C])[O] 598.419316816 CNP0172983 C32H58N2O8 57.0701:[C4H9]+;81.0696:[C6H8]+H+;97.1004:[C7H14-H]+;101.0596:[C5H8O2]+H+;111.0804:[C7H10O]+H+;173.0783:[C7H10NO4]+H+;177.1105:[C7H12NO4+2H]+H+;183.064:[C8H12N2O3-H]+;201.0755:[C8H13NO5-2H]+;211.0933:[C11H17O4-2H]+;283.2668:[C18H34O2]+H+;301.1439:[C14H23NO6]+;313.2743:[C18H33NO3+H]+H+;383.3162:[C22H40NO4]+H+;399.1815:[C18H28N2O8-H]+;413.2622:[C21H36N2O6]+H+ UHFFFAOYSA BUYUVTOFMHHRDQ 308.2555516775541 57.0701_422.7;81.0696_361.2;97.1004_445.7;101.0596_438.0;111.0804_376.5;173.0783_322.8;177.1105_315.1;183.064_338.1;201.0755_322.8;211.0933_307.4;283.2668_361.2;301.1439_522.6;313.2743_353.5;383.3162_537.9;399.1815_307.4;413.2622_422.7 16 30 1859 1859_CNP0172983 0.010711614109449381 0.8514621116947244 InChI=1S/C32H58N2O8/c1-6-7-8-9-10-11-12-13-14-15-16-17-27(36)42-24-19-20-25(32(40)34(4)22-24)33-31(39)30(41-5)29(38)28(37)26(35)21-18-23(2)3/h18,21,23-26,28-30,35,37-38H,6-17,19-20,22H2,1-5H3,(H,33,39) 348.0;708.0;796.0;708.0;708.0;1001.0;1244.0;808.0;853.0;1173.0;653.0;653.0;796.0;1001.0;753.0;696.0 2 57.0701:[C]([C])[C][C];81.0696:[C](=[C][C]([C])[C])[C];97.1004:[C]([C])[C][C][C][C][C];101.0596:[C]([C])[C][C]C(=O)[O];111.0804:[C](=[C][C]([C])[C])[C][C][O];173.0783:[C]([C])([C]=O)N=C([C]([C][O])O[C])[O];177.1105:[C]([C])N=C([C]([C]([C][O])[O])O[C])[O];183.064:[C]1[C][C]([C]N([C])C([C]1N=[C][O])=O)[O];201.0755:[C](=[C])[C]([C]([C]([C](C(=[N])[O])O[C])[O])[O])[O];211.0933:[C](=[C][C]([C])[C])[C][C]([C]([C]([C][O])O[C])[O])[O];283.2668:[C]([C])[C][C][C][C][C][C][C][C][C][C][C]C(=O)O[C]([C][C])[C];301.1439:[C](=[C][C]([C])[C])[C]([C]([C]([C](C(=N[C]([C])[C]=O)[O])O[C])[O])[O])[O];313.2743:[C]([C])[C][C][C][C][C][C][C][C][C][C][C]C(=O)O[C][C]N([C])[C]=O;383.3162:[C]([C])[C][C][C][C][C][C][C][C][C][C][C]C(=O)O[C]([C][C][C]N=C([C]O[C])[O])[C];399.1815:[C]1[C][C]([C][N]C([C]1N=C([C]([C]([C]([C]([C]=[C][C]([C])[C])[O])[O])[O])O[C])[O])=O)O[C]=O;413.2622:[C]([C])[C][C][C][C][C][C][C]C(=O)O[C]1[C][C][C](C(N([C])[C]1)=O)N=C([C]([C][O])O[C])[O] 598.419316816 CNP0257945 C32H58N2O8 57.0701:[C4H9]+;81.0696:[C6H8]+H+;97.1004:[C7H14-H]+;101.0596:[C5H8O2]+H+;111.0804:[C7H10O]+H+;173.0783:[C7H10NO4]+H+;177.1105:[C7H12NO4+2H]+H+;183.064:[C8H12N2O3-H]+;201.0755:[C8H13NO5-2H]+;211.0933:[C11H17O4-2H]+;283.2668:[C18H34O2]+H+;301.1439:[C14H23NO6]+;313.2743:[C18H33NO3+H]+H+;383.3162:[C22H40NO4]+H+;399.1815:[C18H28N2O8-H]+;413.2622:[C21H36N2O6]+H+ UHFFFAOYSA PFRKTXMXGDERHT 308.2555516775541 57.0701_422.7;81.0696_361.2;97.1004_445.7;101.0596_438.0;111.0804_376.5;173.0783_322.8;177.1105_315.1;183.064_338.1;201.0755_322.8;211.0933_307.4;283.2668_361.2;301.1439_522.6;313.2743_353.5;383.3162_537.9;399.1815_307.4;413.2622_422.7 16 30 1859 1859_CNP0257945 0.010711614109449381 0.8390969493989343 InChI=1S/C32H58N2O8/c1-22(2)15-13-11-9-7-6-8-10-12-14-16-27(36)42-24-18-19-25(31(39)33-21-24)34-32(40)30(41-5)29(38)28(37)26(35)20-17-23(3)4/h17,20,22-26,28-30,35,37-38H,6-16,18-19,21H2,1-5H3,(H,33,39)(H,34,40) 348.0;708.0;796.0;708.0;708.0;1144.0;1244.0;961.0;853.0;1173.0;653.0;696.0;796.0;1044.0;796.0;696.0 2 57.0701:[C]([C])([C])[C];81.0696:[C](=[C][C]([C])[C])[C];97.1004:[C]([C])[C][C][C][C][C];101.0596:[C]([C])[C][C]C(=O)[O];111.0804:[C](=[C][C]([C])[C])[C][C][O];173.0783:[C]([C])N=C([C]([C]([C][O])[O])O[C])[O];177.1105:[C]([C])N=C([C]([C]([C][O])[O])O[C])[O];183.064:[C]1[C][C]([C]N=C([C]1[N])[O])OC([C])=O;201.0755:[C](=[C])[C]([C]([C]([C](C(=[N])[O])O[C])[O])[O])[O];211.0933:[C](=[C][C]([C])[C])[C][C]([C]([C]([C][O])O[C])[O])[O];283.2668:[C]([C][C][C][C][C][C]C(=O)O[C]([C])[C])[C][C][C][C][C]([C])[C];301.1439:[C]([C])C(=O)O[C]1[C][C][C](C(=N[C]1)[O])N=C([C]([C][O])O[C])[O];313.2743:[C]([C][C][C][C][C][C]C(=O)O[C][C]N=[C][O])[C][C][C][C][C]([C])[C];383.3162:[C]([C][C][C][C][C][C]C(=O)O[C][C][C][C]N=C([C]O[C])[O])[C][C][C][C][C]([C])[C];399.1815:[C]([C])[C]C(=O)O[C]1[C][C][C](C(=N[C]1)[O])N=C([C]([C]([C]([C]([C]=[C])[O])[O])[O])O[C])[O];413.2622:[C]([C][C][C][C][C][C]C(=O)O[C]1[C][C][C](C(=N[C]1)[O])N=C([C]([C][O])O[C])[O])[C][C][C] 598.419316816 CNP0314991 C32H58N2O8 57.0701:[C4H9]+;81.0696:[C6H8]+H+;97.1004:[C7H14-H]+;101.0596:[C5H8O2]+H+;111.0804:[C7H10O]+H+;173.0783:[C7H12NO4-H]+;177.1105:[C7H12NO4+2H]+H+;183.064:[C8H11N2O3]+;201.0755:[C8H13NO5-2H]+;211.0933:[C11H17O4-2H]+;283.2668:[C18H34O2]+H+;301.1439:[C13H20N2O6]+H+;313.2743:[C18H33NO3+H]+H+;383.3162:[C22H40NO4]+H+;399.1815:[C18H28N2O8-H]+;413.2622:[C21H36N2O6]+H+ UHFFFAOYSA UOYYVGZKHDRMEE 303.7789814664795 57.0701_422.7;81.0696_361.2;97.1004_445.7;101.0596_438.0;111.0804_376.5;173.0783_322.8;177.1105_315.1;183.064_338.1;201.0755_322.8;211.0933_307.4;283.2668_361.2;301.1439_522.6;313.2743_353.5;383.3162_537.9;399.1815_307.4;413.2622_422.7 16 30 1859 1859_CNP0314991 0.01088946740574362 0.8390969493989343 InChI=1S/C32H58N2O8/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-27(36)42-24-19-20-25(31(39)33-22-24)34-32(40)30(41-4)29(38)28(37)26(35)21-18-23(2)3/h18,21,23-26,28-30,35,37-38H,5-17,19-20,22H2,1-4H3,(H,33,39)(H,34,40) 348.0;708.0;796.0;708.0;708.0;1144.0;1244.0;961.0;853.0;1173.0;653.0;696.0;796.0;1044.0;796.0;696.0 2 57.0701:[C]([C])[C][C];81.0696:[C](=[C][C]([C])[C])[C];97.1004:[C]([C])[C][C][C][C][C];101.0596:[C]([C])[C][C]C(=O)[O];111.0804:[C](=[C][C]([C])[C])[C][C][O];173.0783:[C]([C])N=C([C]([C]([C][O])[O])O[C])[O];177.1105:[C]([C])N=C([C]([C]([C][O])[O])O[C])[O];183.064:[C]1[C][C]([C]N=C([C]1[N])[O])OC([C])=O;201.0755:[C](=[C])[C]([C]([C]([C](C(=[N])[O])O[C])[O])[O])[O];211.0933:[C](=[C][C]([C])[C])[C][C]([C]([C]([C][O])O[C])[O])[O];283.2668:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C]C(=O)O[C]([C])[C];301.1439:[C]([C])C(=O)O[C]1[C][C][C](C(=N[C]1)[O])N=C([C]([C][O])O[C])[O];313.2743:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C]C(=O)O[C][C]N=[C][O];383.3162:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C]C(=O)O[C][C][C][C]N=C([C]O[C])[O];399.1815:[C]([C])[C]C(=O)O[C]1[C][C][C](C(=N[C]1)[O])N=C([C]([C]([C]([C]([C]=[C])[O])[O])[O])O[C])[O];413.2622:[C]([C])[C][C][C][C][C][C][C][C]C(=O)O[C]1[C][C][C](C(=N[C]1)[O])N=C([C]([C][O])O[C])[O] 598.419316816 CNP0316074 C32H58N2O8 57.0701:[C4H9]+;81.0696:[C6H8]+H+;97.1004:[C7H14-H]+;101.0596:[C5H8O2]+H+;111.0804:[C7H10O]+H+;173.0783:[C7H12NO4-H]+;177.1105:[C7H12NO4+2H]+H+;183.064:[C8H11N2O3]+;201.0755:[C8H13NO5-2H]+;211.0933:[C11H17O4-2H]+;283.2668:[C18H34O2]+H+;301.1439:[C13H20N2O6]+H+;313.2743:[C18H33NO3+H]+H+;383.3162:[C22H40NO4]+H+;399.1815:[C18H28N2O8-H]+;413.2622:[C21H36N2O6]+H+ UHFFFAOYSA QCQAXWOVHLXETR 303.7789814664795 57.0701_422.7;81.0696_361.2;97.1004_445.7;101.0596_438.0;111.0804_376.5;173.0783_322.8;177.1105_315.1;183.064_338.1;201.0755_322.8;211.0933_307.4;283.2668_361.2;301.1439_522.6;313.2743_353.5;383.3162_537.9;399.1815_307.4;413.2622_422.7 16 30 1859 1859_CNP0316074 0.01088946740574362 0.7586094013390543 InChI=1S/C33H54N6O4/c1-19(2)17-26(37-31(41)27(34-9)20(3)4)30(40)38-28(21(5)6)33(43)39(10)29(22(7)8)32(42)35-16-15-23-18-36-25-14-12-11-13-24(23)25/h11-14,18-22,26-29,34,36H,15-17H2,1-10H3,(H,35,42)(H,37,41)(H,38,40) 348.0;908.0;348.0;665.0;1248.0;1629.0;853.0;653.0;1073.0;1574.0;1772.0 2 57.0701:[C]([C])([C])[C];111.0804:[C]([C])([C])[C]([C]=[N])[N][C];133.0862:[c]([c])c1c([c])c([C][C])[c]n1;173.0783:[c]1[c][c]c(c([C][C]N=[C][O])[c])[c][c]1;177.1105:[c]([c])c1c([c])c([C][C]N=[C][O])[c]n1;283.2668:[C]([C])([C])[C][C]([C]=N[C][C]([C])[C])N=C([C]([C]([C])[C])[N][C])[O];299.2608:[C]([C])([C])[C][C](C(=N[C][C]([C])[C])[O])N=C([C]([C]([C])[C])[N][C])[O];313.2743:[C]([C])([C])[C][C](C(=N[C]([C]([C])[C])[C])[O])N=C([C]([C]([C])[C])[N][C])[O];383.3162:[C]([C])([C])[C][C](C(=N[C]([C]([C])[C])C(N([C])[C][C]([C])[C])=O)[O])N=C([C][C]([C])[C])[O];413.2622:[c]1[c][c]c2c([C][C]N=C([C]([C]([C])[C])N([C])C([C]([C]([C])[C])N=C([C])[O])=O)[O])[c]nc2[c]1;423.3448:[C]([C])([C])[C][C]([C]=N[C]([C]([C])[C])C(N([C])[C]([C]([C])[C])[C][O])=O)N=C([C]([C]([C])[C])[N][C])[O] 598.420654208 CNP0073869 C33H54N6O4 57.0701:[C4H9]+;111.0804:[C6H11N2]+;133.0862:[C9H9N+H]+H+;173.0783:[C11H10NO]+H+;177.1105:[C10H10N2O+2H]+H+;283.2668:[C16H30N3O+2H]+H+;299.2608:[C16H32N3O2]+H+;313.2743:[C17H32N3O2+2H]+H+;383.3162:[C21H38N3O3+2H]+H+;413.2622:[C23H32N4O3]+H+;423.3448:[C23H41N4O3+H]+H+ UHFFFAOYSA QSUBRRUYBLMEBB 274.6400060621724 57.0701_422.7;111.0804_376.5;133.0862_660.9;173.0783_322.8;177.1105_315.1;283.2668_361.2;299.2608_315.1;313.2743_353.5;383.3162_537.9;413.2622_422.7;423.3448_499.5 11 30 1859 1859_CNP0073869 0.009698991491528235 0.745823838641217 InChI=1S/C37H58O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-35(40)42-28-30-25-34(41-5)32-22-23-37(4,26-31(39)24-29(2)3)43-36(32)33(30)27-38/h24-25,27H,6-23,26,28H2,1-5H3 348.0;1091.0;796.0;696.0;1451.0;808.0;1451.0;1256.0;1256.0;1672.0;1168.0;1672.0;360.0;348.0;796.0;1168.0;2032.0 2 57.0701:[C]([C])[C][C];81.0696:C([C])([C])=[C][C][C];97.1004:[C]([C])[C][C][C][C][C];101.0596:[C]([C])[C]C(=O)O[C];109.1011:C([C])([C])=[C][C][C][C][C];111.0804:[C]([C])[C][C][C][C][C]=O;137.1328:[C]([C])[C]([C])[C][C][C]=C([C])[C];151.0732:[C]([C])C([C])([C]C([C]=[C][C])=O)[O];161.0251:[c]1[c]c(c([C])c(c1[C]=O)[O])O[C];183.064:c([c][c]O[C])([C]OC([C])=O)[c][C]=O;195.0604:c1([c]c(c([C])c(c1[C]=O)[O])O[C])[C][O];211.0933:[C]([C])[C]C(=O)O[C]c([c][c]O[C])[c][C]=O;283.2668:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]C(=O)[O];301.1439:[C]1[C]c2c([c][c]c([C]=O)c2OC1([C])[C]C([C]=C([C])[C])=O)O[C];399.1815:[C]([C])[C][C]C(=O)O[C]c1[c]c(c2[C][C]C([C])([C]C([C]=[C][C])=O)Oc2c1[C]=O)O[C];413.2622:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]C(=O)O[C]c1[c][c][c]c(c1[C]=O)[O];435.345:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]C(=O)O[C][c][c]c(c([C][C])[c][O])O[C] 598.423339576 CNP0329516 C37H58O6 57.0701:[C4H9]+;81.0696:[C6H9]+;97.1004:[C7H14-H]+;101.0596:[C5H8O2]+H+;109.1011:[C8H12]+H+;111.0804:[C7H12O-H]+;137.1328:[C10H16]+H+;151.0732:[C9H13O2-2H]+;161.0251:[C9H7O3-2H]+;183.064:[C9H9O4+H]+H+;195.0604:[C10H9O4+H]+H+;211.0933:[C11H13O4+H]+H+;283.2668:[C18H35O2]+;301.1439:[C18H21O4]+;399.1815:[C23H28O6-H]+;413.2622:[C26H38O4-H]+;435.345:[C27H45O4+H]+H+ UHFFFAOYSA GGXBOOLRGQUWIV 270.0112379363831 57.0701_422.7;81.0696_361.2;97.1004_445.7;101.0596_438.0;109.1011_614.8;111.0804_376.5;137.1328_376.5;151.0732_322.8;161.0251_376.5;183.064_338.1;195.0604_376.5;211.0933_307.4;283.2668_361.2;301.1439_522.6;399.1815_307.4;413.2622_422.7;435.345_307.4 17 30 1859 1859_CNP0329516 0.009789423986043495 0.6001755110686909 InChI=1S/C35H56N3O5/c1-2-3-4-5-8-13-30(39)14-9-6-7-10-15-31(34(41)42)32(40)16-18-35(43)25-27(21-26-17-20-38-33(36)23-26)22-28(35)24-29-12-11-19-37-29/h11-12,17,19-20,23,27-28,30-32,39-40,43H,2-10,13-16,18,21-22,24-25H2,1H3,(H2,36,38)(H,41,42)/q-1 348.0;1549.0;1549.0;696.0;808.0;796.0;908.0;1044.0;696.0;796.0;808.0;808.0;1001.0;1256.0 2 57.0701:[C]([C])[C][C];81.0696:[c][c]c([C][C])[c];95.0852:[c][c]c([C][C][C])[c];101.0596:[C]([C])[C][C]C(=O)[O];109.1011:[C]([C])[C][C][C][C][C][C];133.0862:[c]1[c]c([C][C][C])[c]c(=[N])n1;137.1328:[C]([C])[C][C][C][C][C][C][C][C];173.0783:[C]([C])[C]([C]([C][C][C][O])[O])C(=O)[O];177.1105:[c]1[c][c][n-]c1[C][C]2[C][C][C]C2([C])[O];283.2668:[C]([C])[C][C][C][C][C][C]([C][C][C][C][C][C][C][C]([C][C])[O])[O];299.2608:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C]([C]([C])[O])C(=O)[O];313.2743:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C]([C]([C][C])[O])C(=O)[O];413.2622:[C]([C][C])[C][C][C]([C]([C][C]C1([C][C]([C]c([c][c])[c])[C][C]1[C]c2[c][c][c][n-]2)[O])[O])C(=O)[O];435.345:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C]([C]([C][C][C]([C][C]c1[c][c][c][n-]1)[O])[O])C(=O)[O] 598.42254547191 CNP0078950 C35H56N3O5- 57.0701:[C4H9]+;81.0696:[C6H6+2H]+H+;95.0852:[C7H8+2H]+H+;101.0596:[C5H8O2]+H+;109.1011:[C8H14-H]+;133.0862:[C8H10N2-H]+;137.1328:[C10H19-2H]+;173.0783:[C8H13O4]+;177.1105:[C11H14NO]+H+;283.2668:[C18H36O2-H]+;299.2608:[C18H33O3+H]+H+;313.2743:[C19H35O3+H]+H+;413.2622:[C25H35NO4]+;435.345:[C26H42NO4+2H]+H+ UHFFFAOYSA MDSUSVPIMNFLSK 217.2820501661596 57.0701_422.7;81.0696_361.2;95.0852_999.0;101.0596_438.0;109.1011_614.8;133.0862_660.9;137.1328_376.5;173.0783_322.8;177.1105_315.1;283.2668_361.2;299.2608_315.1;313.2743_353.5;413.2622_422.7;435.345_307.4 14 30 1859 1859_CNP0078950 0.008908286287841637 0.56659380310604 InChI=1S/C37H58O6/c1-8-9-10-11-12-13-14-15-16-17-18-19-29(38)42-32-24(2)22-36-25(3)20-28-30(34(28,4)5)27(31(36)39)21-26-23-41-35(6,7)43-33(26)37(32,36)40/h21-22,25,27-28,30,32-33,40H,8-20,23H2,1-7H3 348.0;796.0;1044.0;796.0;708.0;796.0;808.0;1756.0;1392.0;1244.0;1492.0;1244.0;796.0;1156.0;1404.0 2 57.0701:[C]([C])[C][C];81.0696:[C]1([C])[C]C1([C])[C];95.0852:[C][C][C]1[C]C1([C])[C];97.1004:[C]([C])[C][C][C][C][C];101.0596:[C]([C])[C][C]C(=O)[O];109.1011:[C]([C])[C][C]1[C]C1([C])[C];111.0804:[C]([C])[C][C][C][C][C]=O;137.1328:[C]([C])([C][C]1[C]C1([C])[C])[C][C];149.1328:[C]([C])[C][C]1[C]([C][C]=[C])C1([C])[C];151.0732:[C]([C])[C][C]C(=O)O[C]C([C])=[C];195.0604:C1(=[C][C][C]=O)[C]OC([C])([C])O[C]1[C][O];301.1439:C1([C])=[C]C2([C]([C])[C][C]3[C]([C]C2=O)C3([C])[C])[C]([C]1OC([C])=O)[O];399.1815:[C]1=[C]C23[C]([C])[C][C]4[C]([C]([C]=C5[C]OC([C])([C])O[C]5C2([C]1O[C]=O)[O])C3=O)C4([C])[C];413.2622:[C]([C])[C][C][C][C]C(=O)O[C]1C([C])=[C]C23[C]([C])[C][C]4[C]([C]([C]=[C][C]C12[O])C3=O)C4([C])[C];435.345:[C]([C])[C][C][C][C][C][C][C][C][C][C][C]C(=O)O[C]1C([C])=[C][C]([C]([C])[C])C1([C]O[C]([C])[C])[O] 598.423339576 CNP0318441 C37H58O6 57.0701:[C4H9]+;81.0696:[C6H10-H]+;95.0852:[C7H11]+;97.1004:[C7H14-H]+;101.0596:[C5H8O2]+H+;109.1011:[C8H14-H]+;111.0804:[C7H12O-H]+;137.1328:[C10H15+H]+H+;149.1328:[C11H16]+H+;151.0732:[C9H13O2-2H]+;195.0604:[C10H12O4-H]+;301.1439:[C18H23O4-2H]+;399.1815:[C23H28O6-H]+;413.2622:[C26H35O4+H]+H+;435.345:[C27H46O4]+H+ UHFFFAOYSA CCMOYXDORAMAMR 205.12443590226985 57.0701_422.7;81.0696_361.2;95.0852_999.0;97.1004_445.7;101.0596_438.0;109.1011_614.8;111.0804_376.5;137.1328_376.5;149.1328_307.4;151.0732_322.8;195.0604_376.5;301.1439_522.6;399.1815_307.4;413.2622_422.7;435.345_307.4 15 30 1859 1859_CNP0318441 0.010797515175505699 0.4883507098100252 InChI=1S/C37H58O6/c1-23(2)25-14-19-37(22-42-31(40)13-12-30(39)41-9)21-20-35(7)26(32(25)37)10-11-28-34(6)17-16-29(43-24(3)38)33(4,5)27(34)15-18-36(28,35)8/h25-29,32H,1,10-22H2,2-9H3 1156.0;796.0;1392.0;1392.0;696.0;1144.0;1539.0;1056.0;1056.0;1492.0;1492.0;1044.0;1144.0;1056.0;1244.0 2 57.0701:[C]([C])([C])[C];81.0696:[C][C][C]C(=[C])[C];95.0852:C(=[C])([C])[C][C][C][C];97.1004:[C][C][C]([C])[C]([C])[C];101.0596:[C][C][C]OC([C])=O;109.1011:[C]1[C][C](C(=[C])[C])[C][C]1;111.0804:[C]([C])O[C]([C])[C]([C])[C];137.1328:[C]1[C][C]C([C])([C])[C]([C])[C]1[C];149.1328:[C]1[C][C](C(=[C])[C])[C]C1([C][C])[C];173.0783:[C]([C]C(=O)O[C])C(=O)O[C][C][C];183.064:[C]([C]C(=O)O[C])C(=O)O[C][C]([C])[C];211.0933:[C]([C]C(=O)O[C])C(=O)O[C][C]1[C][C][C][C]1;313.2743:[C]1[C][C]2[C]3[C]([C][C][C]3[C][C]C2([C])C4([C])[C][C][C][C]([C])[C]14)C(=[C])[C];383.3162:[C]1[C][C]2[C]3[C]([C][C]C3([C][C]C2([C])C4([C])[C][C][C]([C]([C])[C])[C]([C])[C]14)[C][O])C(=[C])[C];413.2622:[C]1[C][C]2[C]3[C][C][C]C3([C][C]C2([C])C4([C])[C][C][C][C]([C])[C]14)[C]OC([C][C]C(=O)O[C])=O 598.423339576 CNP0144163 C37H58O6 57.0701:[C4H7+H]+H+;81.0696:[C6H10-H]+;95.0852:[C7H10]+H+;97.1004:[C7H12]+H+;101.0596:[C5H8O2]+H+;109.1011:[C8H11+H]+H+;111.0804:[C7H12O-H]+;137.1328:[C10H17]+;149.1328:[C11H17]+;173.0783:[C8H11O4+H]+H+;183.064:[C9H12O4-H]+;211.0933:[C11H15O4]+;313.2743:[C23H35+H]+H+;383.3162:[C27H43O]+;413.2622:[C26H39O4-2H]+ UHFFFAOYSA JQKSESDBFXGNIL 176.79802236295697 57.0701_422.7;81.0696_361.2;95.0852_999.0;97.1004_445.7;101.0596_438.0;109.1011_614.8;111.0804_376.5;137.1328_376.5;149.1328_307.4;173.0783_322.8;183.064_338.1;211.0933_307.4;313.2743_353.5;383.3162_537.9;413.2622_422.7 15 30 1859 1859_CNP0144163 0.010390602943022267 0.4751058500774076 InChI=1S/C37H58O6/c1-11-20-41-31(40)37-18-16-32(4,5)21-26(37)25-12-13-29-34(8)22-27(42-23(2)38)30(43-24(3)39)33(6,7)28(34)14-15-36(29,10)35(25,9)17-19-37/h12,26-30H,11,13-22H2,1-10H3 696.0;1392.0;1392.0;1392.0;1144.0;1044.0;1044.0;1392.0;1256.0;1144.0;1244.0;1492.0;1144.0;1156.0;1492.0 2 57.0701:[C]([C])([C])[C];81.0696:[C][C]=[C][C]([C])[C];95.0852:[C](=[C])[C][C][C]([C])[C];97.1004:[C][C]C([C])([C])[C][C];101.0596:[C]([C])([C])[C]O[C]=O;109.1011:[C]1[C]C([C])([C])[C][C][C]1;137.1328:[C]1[C]C([C])([C])[C][C][C]1[C][C];149.1328:[C]1[C]=[C]C([C])([C])C([C])([C][C])[C]1;151.0732:[C]1[C]C([C])([C])[C][C][C]1C(=O)[O];173.0783:C([C])(=O)O[C]([C]O[C]=O)[C]([C])[C];183.064:C([C])(=O)O[C]([C]([C])O[C]=O)[C]([C])[C];211.0933:C([C])(=O)O[C]([C][C]([C])[C][C])[C]OC([C])=O;313.2743:[C]1[C]=C2[C]3[C]C([C])([C])[C][C][C]3[C][C]C2([C])C4([C])[C][C][C][C]([C])[C]14;383.3162:[C]1[C]=C2[C]3[C]C([C])([C])[C][C]C3([C][C]C2([C])C4([C])[C][C][C]([C]([C])[C])[C]([C])[C]14)[C]=O;413.2622:[C]([C])[C]OC(C1([C])[C][C]C2([C])C(=[C][C][C]3C([C])([C][C]OC([C])=O)[C][C][C]C32[C])[C]1)=O 598.423339576 CNP0336794 C37H58O6 57.0701:[C4H8]+H+;81.0696:[C6H8]+H+;95.0852:[C7H10]+H+;97.1004:[C7H13]+;101.0596:[C5H7O2+H]+H+;109.1011:[C8H13]+;137.1328:[C10H17]+;149.1328:[C11H16]+H+;151.0732:[C9H13O2-2H]+;173.0783:[C8H11O4+H]+H+;183.064:[C9H13O4-2H]+;211.0933:[C11H16O4-H]+;313.2743:[C23H35+H]+H+;383.3162:[C27H41O+H]+H+;413.2622:[C26H38O4-H]+ UHFFFAOYSA UQTYFVNEWZQAOL 172.00297454145897 57.0701_422.7;81.0696_361.2;95.0852_999.0;97.1004_445.7;101.0596_438.0;109.1011_614.8;137.1328_376.5;149.1328_307.4;151.0732_322.8;173.0783_322.8;183.064_338.1;211.0933_307.4;313.2743_353.5;383.3162_537.9;413.2622_422.7 15 30 1859 1859_CNP0336794 0.014246954467142612 0.3874059166792864 InChI=1S/C37H58O6/c1-10-11-12-13-29(40)43-33-31(41)30-22(4)26(39)16-18-35(30,7)32-27(42-23(5)38)20-28-34(6)17-14-24(21(2)3)25(34)15-19-36(28,8)37(32,33)9/h24-28,30-33,39,41H,2,4,10-20H2,1,3,5-9H3 348.0;796.0;1044.0;1044.0;1144.0;708.0;1044.0;1144.0;696.0;1156.0;796.0;1244.0 2 57.0701:[C]([C])[C][C];81.0696:[C][C][C]C(=[C])[C];95.0852:[C]1[C][C][C]([C])[C]1[C];97.1004:[C]1[C][C][C]([C])[C]1[C];101.0596:[C]([C])[C][C]C(=O)[O];109.1011:[C]1[C][C][C]([C][C])[C]1[C];111.0804:[C]1[C][C](C(=[C])[C][C]1)[O];137.1328:[C]1[C][C](C(=[C])[C])[C]([C])[C]1[C];149.1328:[C]1[C][C](C(=[C])[C])[C]([C][C])[C]1[C];211.0933:[C]1[C][C](C(=[C])[C]([C]([C]O[C]=O)[O])[C]1[C])[O];383.3162:[C]1[C][C](C(=[C])[C])[C]2[C][C]C3([C])[C]([C][C][C](C4([C])[C][C][C](C(=[C])[C]4)[O])[C]3[C])C12[C];413.2622:[C]([C])[C]C(=O)O[C]C1([C])[C][C]([C][C]2C3([C])[C][C][C](C(=[C])[C])[C]3[C][C]C21[C])OC([C])=O 598.423339576 CNP0265192 C37H58O6 57.0701:[C4H9]+;81.0696:[C6H10-H]+;95.0852:[C7H11]+;97.1004:[C7H11+H]+H+;101.0596:[C5H8O2]+H+;109.1011:[C8H13]+;111.0804:[C7H9O+H]+H+;137.1328:[C10H16]+H+;149.1328:[C11H18-H]+;211.0933:[C11H15O4]+;383.3162:[C27H41O+H]+H+;413.2622:[C26H39O4-2H]+ UHFFFAOYSA ZRKKAXBYFPRZND 140.25289314568792 57.0701_422.7;81.0696_361.2;95.0852_999.0;97.1004_445.7;101.0596_438.0;109.1011_614.8;111.0804_376.5;137.1328_376.5;149.1328_307.4;211.0933_307.4;383.3162_537.9;413.2622_422.7 12 30 1859 1859_CNP0265192 0.010561618204197104 0.3778477374648534 InChI=1S/C37H58O6/c1-23(2)25-14-19-37(22-42-24(3)38)21-20-35(7)26(32(25)37)10-11-28-34(6)17-16-29(43-31(40)13-12-30(39)41-9)33(4,5)27(34)15-18-36(28,35)8/h25-29,32H,1,10-22H2,2-9H3 1156.0;796.0;1392.0;1392.0;1144.0;1144.0;1056.0;1056.0;1244.0;696.0;1244.0;1492.0;1144.0;1056.0 2 57.0701:[C]([C])([C])[C];81.0696:[C][C][C]C(=[C])[C];95.0852:C(=[C])([C])[C][C][C][C];97.1004:[C][C][C]([C])[C]([C])[C];101.0596:[C][C][C]OC([C])=O;109.1011:[C]1[C][C](C(=[C])[C])[C][C]1;137.1328:[C]1[C][C]C([C])([C])[C]([C])[C]1[C];149.1328:[C]1[C][C](C(=[C])[C])[C]C1([C][C])[C];151.0732:[C]1[C][C][C]C1([C])[C]OC([C])=O;173.0783:[C]([C]C(=O)O[C])C(=O)O[C][C][C];183.064:[C]([C]C(=O)O[C])C(=O)O[C]([C])[C][C];211.0933:[C]([C]C(=O)O[C])C(=O)O[C][C][C][C]([C])[C];313.2743:[C]1[C][C]2[C]3[C]([C][C][C]3[C][C]C2([C])C4([C])[C][C][C][C]([C])[C]14)C(=[C])[C];383.3162:[C]1[C][C]2[C]3[C]([C][C]C3([C][C]C2([C])C4([C])[C][C][C]([C]([C])[C])[C]([C])[C]14)[C][O])C(=[C])[C] 598.423339576 CNP0371594 C37H58O6 57.0701:[C4H7+H]+H+;81.0696:[C6H10-H]+;95.0852:[C7H10]+H+;97.1004:[C7H12]+H+;101.0596:[C5H7O2+H]+H+;109.1011:[C8H11+H]+H+;137.1328:[C10H17]+;149.1328:[C11H17]+;151.0732:[C9H13O2-2H]+;173.0783:[C8H12O4]+H+;183.064:[C9H13O4-2H]+;211.0933:[C11H16O4-H]+;313.2743:[C23H35+H]+H+;383.3162:[C27H43O]+ UHFFFAOYSA QTZICMUAXVGJBF 136.792537404299 57.0701_422.7;81.0696_361.2;95.0852_999.0;97.1004_445.7;101.0596_438.0;109.1011_614.8;137.1328_376.5;149.1328_307.4;151.0732_322.8;173.0783_322.8;183.064_338.1;211.0933_307.4;313.2743_353.5;383.3162_537.9 14 30 1859 1859_CNP0371594 0.009753722553612844 0.3573961532231962 InChI=1S/C37H58O6/c1-22(2)25(24-8-7-13-35(19-24)11-5-6-12-35)16-30(39)23(3)26-10-15-37(43)28-17-31(40)29-18-32(41)33(42)20-34(29,4)27(28)9-14-36(26,37)21-38/h17,22-23,26-27,29-30,32-33,38-39,41-43H,5-16,18-21H2,1-4H3 696.0;796.0;796.0;696.0;1392.0;796.0;1044.0;612.0;696.0;1320.0;1392.0;896.0;1492.0 2 57.0701:[C]([C][C])[C];81.0696:[C]1[C][C][C]([C]1)[C];95.0852:[C]1[C][C][C]([C]1)[C][C];97.1004:[C]1[C][C][C]([C]1)[C][C];101.0596:[C][C][C]([C]([C])[O])[O];109.1011:[C]1[C][C]C([C]1)([C][C])[C];111.0804:[C]([C])([C])C([C][C][O])=[C];137.1328:[C]1[C][C]C2([C]1)[C][C][C][C][C]2;149.1328:[C]1[C][C]C2([C]1)[C][C][C]C([C]2)=[C];151.0732:[C]1([C][C][C]([C][C]1[C])[O])C([C])=O;211.0933:[C](=[C]C([C]1[C][C]([C]([C][C]1[C])[O])[O])=O)[C][O];301.1439:[C]1[C][C]2C(=[C]C([C]3[C][C]([C]([C]C23[C])[O])[O])=O)C4([C][C][C][C]14)[O];413.2622:[C]1[C][C]2C(=[C]C([C]C2([C])[C])=O)C3([C][C][C]([C]([C])[C]([C]C([C]([C])[C])=[C][C])[O])C13[C][O])[O] 598.423339576 CNP0101552 C37H58O6 57.0701:[C4H8]+H+;81.0696:[C6H10-H]+;95.0852:[C7H12-H]+;97.1004:[C7H12]+H+;101.0596:[C5H9O2]+;109.1011:[C8H14-H]+;111.0804:[C7H11O]+;137.1328:[C10H16]+H+;149.1328:[C11H16]+H+;151.0732:[C9H11O2]+;211.0933:[C11H14O4]+H+;301.1439:[C18H23O4-2H]+;413.2622:[C26H38O4-H]+ UHFFFAOYSA IRYQZRKBFDXWDL 129.38843298614222 57.0701_422.7;81.0696_361.2;95.0852_999.0;97.1004_445.7;101.0596_438.0;109.1011_614.8;111.0804_376.5;137.1328_376.5;149.1328_307.4;151.0732_322.8;211.0933_307.4;301.1439_522.6;413.2622_422.7 13 30 1859 1859_CNP0101552 0.008594844443219599 0.3442613418030398 InChI=1S/C37H58O6/c1-4-7-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-28-31-37(40)43-34(32-41-35(38)29-26-8-5-2)33-42-36(39)30-27-9-6-3/h10-11,13-14,16-17,19-20,22-23,25,28,34H,4-9,12,15,18,21,24,26-27,29-33H2,1-3H3 348.0;696.0;696.0;612.0;1160.0;696.0;348.0;908.0;612.0;348.0;696.0;972.0 2 57.0701:[C]([C])[C][C];81.0696:[C]([C])=[C][C][C]=[C];95.0852:[C]([C])[C]=[C][C][C]=[C];97.1004:[C]([C])[C][C]=[C][C][C];101.0596:[C]([C])[C]C(=O)O[C];109.1011:[C]([C])[C][C]=[C][C][C]=[C];111.0804:[C](=[C])[C][C]=[C][C][C]=O;137.1328:[C]([C])[C][C]=[C][C][C]=[C][C][C];149.1328:[C]([C])[C][C]=[C][C][C]=[C][C][C]=[C];151.0732:[C]([C])[C]=[C][C][C]=[C][C]C(=O)[O];211.0933:[C]([C])[C][C][C]C(=O)O[C][C]OC([C][C])=O;413.2622:[C]([C])[C][C]=[C][C][C]=[C][C][C]=[C][C][C]=[C][C][C]=[C][C][C]=[C][C]C(=O)O[C][C]OC([C])=O 598.423339576 CNP0339641 C37H58O6 57.0701:[C4H9]+;81.0696:[C6H8]+H+;95.0852:[C7H10]+H+;97.1004:[C7H12]+H+;101.0596:[C5H8O2]+H+;109.1011:[C8H13]+;111.0804:[C7H8O+2H]+H+;137.1328:[C10H16]+H+;149.1328:[C11H17]+;151.0732:[C9H11O2]+;211.0933:[C11H17O4-2H]+;413.2622:[C26H36O4]+H+ UHFFFAOYSA UCSXXCWWYWWXEB 124.63322604869884 57.0701_422.7;81.0696_361.2;95.0852_999.0;97.1004_445.7;101.0596_438.0;109.1011_614.8;111.0804_376.5;137.1328_376.5;149.1328_307.4;151.0732_322.8;211.0933_307.4;413.2622_422.7 12 30 1859 1859_CNP0339641 0.01804118276621978 0.2712986252345203 InChI=1S/C37H58O6/c1-27(2)11-8-14-30(29-12-6-5-7-13-29)15-9-16-31(26-43-24-23-39)33-19-21-37(35(33)41)34(17-10-22-38)32(28(3)25-40)18-20-36(37,4)42/h9,11,15-16,25,33-35,38-39,41-42H,5-8,10,12-14,17-24,26H2,1-4H3 448.0;712.0;696.0;896.0;696.0;696.0;1044.0;1508.0;896.0;696.0;1244.0;1244.0 2 57.0701:C([C])([C])=[C];81.0696:[C]1[C][C][C][C][C]1;95.0852:[C]1[C][C][C]C([C]1)=[C];97.1004:[C]1[C][C][C]C([C]1)=[C];101.0596:[C]([C][O])O[C][C]=[C];109.1011:[C]1[C][C][C]C([C]1)=[C][C];111.0804:[C]([C][C][O])[C][C]=[C][C];133.0862:[C]([C][O])O[C][C][C][C][O];137.1328:[C]1[C][C][C]C([C]1)=C([C])[C]=[C];149.1328:[C]1[C][C][C]C([C]1)=C([C][C])[C]=[C];151.0732:[C]([C][C][O])[C]C([C][C])=[C][C]=O;413.2622:[C]1[C][C][C]C([C]1)=C([C][C][C]=[C][C])[C]=[C][C]=C([C]O[C][C][O])[C]2[C][C][C]([C]2[O])[C]([C])[O] 598.423339576 CNP0342150 C37H58O6 57.0701:[C4H7+H]+H+;81.0696:[C6H10-H]+;95.0852:[C7H10]+H+;97.1004:[C7H10+2H]+H+;101.0596:[C5H8O2]+H+;109.1011:[C8H12]+H+;111.0804:[C7H11O]+;133.0862:[C6H10O3+2H]+H+;137.1328:[C10H14+2H]+H+;149.1328:[C11H16]+H+;151.0732:[C9H13O2-2H]+;413.2622:[C26H39O4-2H]+ UHFFFAOYSA PWSDVAHJMAKGGG 98.21847178211584 57.0701_422.7;81.0696_361.2;95.0852_999.0;97.1004_445.7;101.0596_438.0;109.1011_614.8;111.0804_376.5;133.0862_660.9;137.1328_376.5;149.1328_307.4;151.0732_322.8;413.2622_422.7 12 30 1859 1859_CNP0342150 0.008825607687762787 0.2662999929365382 InChI=1S/C37H58O6/c1-31(2)18-24-23-17-25(40)30-35-13-7-8-14-36(30,16-9-26(35)33(4,29(43)20-38)27(41)10-15-35)32(23,3)19-28(42)37(24,22-39)34(21-31)11-5-6-12-34/h17,24,26-30,38-39,41-43H,5-16,18-22H2,1-4H3 696.0;796.0;1392.0;1392.0;1492.0;1044.0;1044.0;1392.0;696.0;796.0;1044.0 2 57.0701:[C]([C])([C])[C];81.0696:[C]1[C][C][C]([C]1)[C];95.0852:[C](=[C])[C][C][C]([C])[C];97.1004:[C]([C])([C])[C][C]([C])[C];101.0596:[C]([C])([C]([C])[C][O])[O];109.1011:[C]1[C][C][C]([C]1)[C][C][C];111.0804:[C]([C])[C]([C][C])[C][C][O];133.0862:[C]([C])([C]([C])[C]([C][O])[O])[O];137.1328:[C]1[C][C][C]([C]1)[C]C([C])([C])[C];211.0933:[C]1[C][C](C([C])([C][C]1[C][C]=O)[C]([C][O])[O])[O];413.2622:[C]1[C][C]C23[C][C][C]([C]([C])[C]3[C][C]C4([C]1)[C]2C([C]=C5[C]([C])[C]([C][O])[C]([C]C54[C])[O])=O)[O] 598.423339576 CNP0387815 C37H58O6 57.0701:[C4H8]+H+;81.0696:[C6H10-H]+;95.0852:[C7H10]+H+;97.1004:[C7H12]+H+;101.0596:[C5H8O2]+H+;109.1011:[C8H13]+;111.0804:[C7H11O]+;133.0862:[C6H12O3]+H+;137.1328:[C10H18-H]+;211.0933:[C11H16O4-H]+;413.2622:[C26H37O4]+ UHFFFAOYSA CFGYJKQNRBIGEF 96.4088126845656 57.0701_422.7;81.0696_361.2;95.0852_999.0;97.1004_445.7;101.0596_438.0;109.1011_614.8;111.0804_376.5;133.0862_660.9;137.1328_376.5;211.0933_307.4;413.2622_422.7 11 30 1859 1859_CNP0387815 0.008362529549472465 0.2464312059252616 InChI=1S/C37H58O6/c1-11-22(2)31(41)43-29-19-32(4,5)18-25-24-12-13-27-34(8)16-15-28(40)33(6,7)26(34)14-17-35(27,9)36(24,10)20-30(42-23(3)39)37(25,29)21-38/h11-12,25-30,38,40H,13-21H2,1-10H3 448.0;1156.0;1392.0;1392.0;460.0;1392.0;1439.0;1056.0;1156.0;1244.0;1044.0 2 57.0701:[C]([C])=[C][C];81.0696:[C][C][C][C]([C])[C];95.0852:[C](=[C])[C][C][C]([C])[C];97.1004:[C]([C])[C]([C])[C]([C])[C];101.0596:[C]([C])=C([C])C(=O)[O];109.1011:[C](=[C])[C][C]C([C])([C])[C];111.0804:[C]([C])=C([C])[C]O[C][C];137.1328:[C]1[C][C]C([C])([C])[C]([C])[C]1[C];149.1328:[C]1[C][C]C([C])([C])[C]([C][C])[C]1[C];151.0732:C([C])(=[C])C(=O)O[C][C][C]([C])[C];413.2622:[C]([C])=C([C])C(=O)O[C]1[C]C([C])([C])[C][C]2C3=[C][C][C]C([C])([C])C3([C])[C][C]([C]21)OC([C])=O 598.423339576 CNP0216384 C37H58O6 57.0701:[C4H7+H]+H+;81.0696:[C6H10-H]+;95.0852:[C7H10]+H+;97.1004:[C7H12]+H+;101.0596:[C5H7O2+H]+H+;109.1011:[C8H12]+H+;111.0804:[C7H10O]+H+;137.1328:[C10H16]+H+;149.1328:[C11H18-H]+;151.0732:[C9H13O2-2H]+;413.2622:[C26H36O4]+H+ UHFFFAOYSA XDIHAFURZLHWGT 89.2156988428533 57.0701_422.7;81.0696_361.2;95.0852_999.0;97.1004_445.7;101.0596_438.0;109.1011_614.8;111.0804_376.5;137.1328_376.5;149.1328_307.4;151.0732_322.8;413.2622_422.7 11 30 1859 1859_CNP0216384 0.010463688381280057 1.0 InChI=1S/C37H64O6/c1-3-4-5-15-19-30-20-17-22-33(41-30)34-25-26-36(43-34)35-24-23-32(42-35)31(38)21-16-13-11-9-7-6-8-10-12-14-18-29-27-28(2)40-37(29)39/h27-28,30-36,38H,3-26H2,1-2H3 348.0;1044.0;348.0;1044.0;796.0;348.0;1156.0;1044.0;796.0;696.0;1244.0;1044.0;1256.0;1044.0;696.0;1044.0;1044.0;448.0;708.0;696.0;1256.0;1056.0;1156.0;448.0;1244.0;808.0;708.0;448.0;1268.0;348.0;448.0;1244.0;1044.0 2 57.0698:[C]([C])[C][C];67.0534:[C]([C])[C][C]=[C];71.0854:[C]([C])[C][C][C];81.0697:[C]([C])[C][C][C]=[C];83.0856:[C]([C])[C][C][C][C];85.1012:[C]([C])[C][C][C][C];89.0594:[C]([C])[C]([C][O])[O];95.0849:[C]([C])[C][C][C][C]=[C];97.1014:[C]([C])[C][C][C][C][C];99.1175:[C]([C])[C][C][C][C][C];107.0835:[C]([C])[C][C][C][C][C]=[C];109.1011:[C]([C])[C][C][C][C][C]=[C];121.0623:[C]([C])[C][C][C]C(=[C])[C]=O;123.1168:[C][C][C][C][C][C][C][C]=[C];127.1114:[C]([C])[C][C]1[C][C][C][C]O1;137.1328:[C]([C][C][C][C][C][C][C]=[C])[C];165.1635:[C]([C][C][C][C][C][C][C]=[C])[C][C][C];166.091:[C]([C])[C][C][C]C1=[C][C]([C])OC1=O;183.174:[C]([C])[C][C][C][C][C]1[C][C][C][C]([C])O1;184.1775:[C]([C][C][C][C][C])[C][C][C][C][C][C][O];197.0782:[C]1[C][C]([C][O])O[C]1[C]2[C][C][C]([C][O])O2;213.1098:[C]1[C][C]([C]([C])[O])O[C]1[C]2[C][C][C]([C][O])O2;283.2619:[C]([C][C][C][C])[C][C][C][C][C][C]([C]1[C][C][C]([C][C][C])O1)[O];383.3161:[C]([C])[C][C][C][C][C]1[C][C][C][C]([C]2[C][C][C]([C]3[C][C][C]([C]([C][C][C])[O])O3)O2)O1;384.3187:[C]([C])[C][C][C][C][C]O[C][C]1[C][C][C]([C]2[C][C][C]([C]([C][C][C][C][C][C])[O])O2)O1;405.2999:[C]([C][C][C][C][C][C]C1=[C][C]([C])OC1=O)[C][C][C][C][C][C]([C]2[C][C][C]([C][C][C])O2)[O];406.3015:[C]([C][C][C][C][C][C]C1=[C][C]([C])OC1=O)[C][C][C][C][C][C]([C]2[C][C][C]([C][C][C])O2)[O];411.3442:[C]([C])[C][C][C][C][C]1[C][C][C][C]([C]2[C][C][C]([C]3[C][C][C]([C]([C][C][C][C][C])[O])O3)O2)O1;433.3278:[C]([C][C][C][C][C][C]C1=[C][C]([C])OC1=O)[C][C][C][C][C][C][C]2[C][C][C]([C]3[C][C][C]([C])O3)O2;437.3663:[C]([C])[C][C][C][C][C]1[C][C][C][C]([C]2[C][C][C]([C]3[C][C][C]([C]([C][C][C][C][C][C][C])[O])O3)O2)O1;439.3796:[C]([C])[C][C][C][C][C]1[C][C][C][C]([C]2[C][C][C]([C]3[C][C][C]([C]([C][C][C][C][C][C][C])[O])O3)O2)O1;440.3804:[C]([C])[C][C][C][C][C]([C])O[C]([C])[C]1[C][C][C]([C]2[C][C][C]([C]([C][C][C][C][C][C][C][C])[O])O2)O1;461.3594:[C]([C][C][C][C][C][C][C]=[C])[C][C][C][C][C][C]([C]1[C][C][C]([C]2[C][C][C]([C]3[C][C][C][C]([C])O3)O2)O1)[O] 604.4702897679999 CNP0150614 C37H64O6 57.0698:[C4H9]+;67.0534:[C5H7]+;71.0854:[C5H11]+;81.0697:[C6H9]+;83.0856:[C6H12-H]+;85.1012:[C6H13]+;89.0594:[C4H7O2+H]+H+;95.0849:[C7H11]+;97.1014:[C7H14-H]+;99.1175:[C7H14]+H+;107.0835:[C8H13-2H]+;109.1011:[C8H13]+;121.0623:[C8H11O-2H]+;123.1168:[C9H15]+;127.1114:[C8H14O]+H+;137.1328:[C10H17]+;165.1635:[C12H21]+;166.091:[C10H15O2-H]+;183.174:[C12H22O]+H+;184.1775:[C12H24O]+;197.0782:[C10H15O4-2H]+;213.1098:[C11H17O4]+;283.2619:[C18H33O2+H]+H+;383.3161:[C23H41O4+H]+H+;384.3187:[C23H41O4+2H]+H+;405.2999:[C25H42O4-H]+;406.3015:[C25H42O4]+;411.3442:[C25H45O4+H]+H+;433.3278:[C27H42O4+2H]+H+;437.3663:[C27H49O4]+;439.3796:[C27H49O4+H]+H+;440.3804:[C27H49O4+2H]+H+;461.3594:[C29H49O4]+ UHFFFAOYSA IWOYCFRIFNMRSY 401.6338024456062 57.0698_134.3;67.0534_119.6;71.0854_155.6;81.0697_360.3;83.0856_160.5;85.1012_425.8;89.0594_90.1;95.0849_606.0;97.1014_196.5;99.1175_121.2;107.0835_73.7;109.1011_999.0;121.0623_73.7;123.1168_144.1;127.1114_606.0;137.1328_129.4;165.1635_117.9;166.091_75.3;183.174_524.1;184.1775_180.1;197.0782_126.1;213.1098_109.7;283.2619_65.5;383.3161_606.0;384.3187_196.5;405.2999_106.5;406.3015_98.3;411.3442_77.0;433.3278_81.9;437.3663_72.1;439.3796_137.6;440.3804_117.9;461.3594_139.2 33 38 1896 1896_CNP0150614 1.0 0.7349618228711572 InChI=1S/C37H64O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-33(39)34-25-26-36(43-34)35-24-23-32(42-35)21-18-16-17-20-31(38)28-30-27-29(2)41-37(30)40/h14-15,27,29,31-36,38-39H,3-13,16-26,28H2,1-2H3 348.0;796.0;348.0;796.0;696.0;348.0;1156.0;796.0;696.0;348.0;796.0;796.0;696.0;796.0;796.0;708.0;696.0;796.0;708.0;896.0;1044.0;896.0;896.0;1044.0;696.0;896.0;1044.0 2 57.0698:[C]([C])[C][C];67.0534:[C]([C])[C][C]=[C];71.0854:[C]([C])[C][C][C];81.0697:[C]([C])[C][C][C]=[C];83.0856:[C]([C])[C][C][C]=[C];85.1012:[C]([C])[C][C][C][C];89.0594:[C]([C])[C]([C][O])[O];95.0849:[C]([C])[C][C][C][C]=[C];97.1014:[C]([C])[C][C][C][C]=[C];99.1175:[C]([C])[C][C][C][C][C];109.1011:[C]([C])[C][C][C][C][C]=[C];123.1168:[C]([C])[C][C][C][C][C][C]=[C];127.1114:[C]([C])[C][C]=[C][C][C][C][O];137.1328:[C]([C])[C][C][C][C][C][C][C]=[C];165.1635:[C]([C])[C][C][C][C][C][C][C][C][C]=[C];166.091:[C]([C])[C][C][C]C1=[C][C]([C])OC1=O;183.174:[C]([C])[C][C][C][C][C][C]=[C][C][C][C][O];184.1775:[C]([C])[C][C][C][C][C][C]=[C][C][C][C][O];283.2619:[C]([C])[C][C][C][C][C][C][C][C][C][C][C]=[C][C][C][C]([C][O])[O];383.3161:[C]([C])[C][C][C]=[C][C][C][C]([C]1[C][C][C]([C]2[C][C][C]([C][C][C][C][C][C][O])O2)O1)[O];405.2999:[C]([C])[C][C]=[C][C][C][C]([C]1[C][C][C]([C]2[C][C][C]([C][C][C][C][C][C]([C][C]=[C])[O])O2)O1)[O];406.3015:[C]([C])[C][C][C][C][C]=[C][C][C][C]([C]1[C][C][C]([C]2[C][C][C]([C][C][C][C][C][C][O])O2)O1)[O];411.3442:[C]([C])[C][C][C][C][C]=[C][C][C][C]([C]1[C][C][C]([C]2[C][C][C]([C][C][C][C][C][C][O])O2)O1)[O];433.3278:[C]([C])[C][C][C][C]=[C][C][C][C]([C]1[C][C][C]([C]2[C][C][C]([C][C][C][C][C][C]([C][C]=[C])[O])O2)O1)[O];437.3663:[C]([C])[C][C][C][C][C][C][C]=[C][C][C][C]([C]1[C][C][C]([C]2[C][C][C]([C][C][C][C][C][C][O])O2)O1)[O];439.3796:[C]([C])[C][C][C][C][C][C][C]=[C][C][C][C]([C]1[C][C][C]([C]2[C][C][C]([C][C][C][C][C][C][O])O2)O1)[O];461.3594:[C]([C])[C][C][C][C][C][C]=[C][C][C][C]([C]1[C][C][C]([C]2[C][C][C]([C][C][C][C][C][C]([C][C]=[C])[O])O2)O1)[O] 604.4702897679999 CNP0365230 C37H64O6 57.0698:[C4H9]+;67.0534:[C5H8-H]+;71.0854:[C5H11]+;81.0697:[C6H10-H]+;83.0856:[C6H10]+H+;85.1012:[C6H13]+;89.0594:[C4H7O2+H]+H+;95.0849:[C7H12-H]+;97.1014:[C7H12]+H+;99.1175:[C7H15]+;109.1011:[C8H14-H]+;123.1168:[C9H16-H]+;127.1114:[C8H14O]+H+;137.1328:[C10H18-H]+;165.1635:[C12H22-H]+;166.091:[C10H13O2]+H+;183.174:[C12H22O]+H+;184.1775:[C12H22O+H]+H+;283.2619:[C18H34O2]+H+;383.3161:[C23H40O4+2H]+H+;405.2999:[C25H41O4]+;406.3015:[C25H44O4-2H]+;411.3442:[C25H44O4+2H]+H+;433.3278:[C27H45O4]+;437.3663:[C27H48O4]+H+;439.3796:[C27H48O4+2H]+H+;461.3594:[C29H49O4]+ UHFFFAOYSA RMBBAMZXSGKPBA 295.18551157209697 57.0698_134.3;67.0534_119.6;71.0854_155.6;81.0697_360.3;83.0856_160.5;85.1012_425.8;89.0594_90.1;95.0849_606.0;97.1014_196.5;99.1175_121.2;109.1011_999.0;123.1168_144.1;127.1114_606.0;137.1328_129.4;165.1635_117.9;166.091_75.3;183.174_524.1;184.1775_180.1;283.2619_65.5;383.3161_606.0;405.2999_106.5;406.3015_98.3;411.3442_77.0;433.3278_81.9;437.3663_72.1;439.3796_137.6;461.3594_139.2 27 38 1896 1896_CNP0365230 0.015230796486129058 0.600558843491179 InChI=1S/C37H64O6/c1-7-22(3)24(8-2)13-12-23(4)28-10-9-11-29-27-15-14-25-20-26(16-18-36(25,5)30(27)17-19-37(28,29)6)42-35-34(41)33(40)32(39)31(21-38)43-35/h14,22-24,26-35,38-41H,7-13,15-21H2,1-6H3 348.0;1244.0;696.0;1244.0;796.0;696.0;1604.0;1044.0;796.0;348.0;1056.0;1044.0;1256.0;1044.0;1044.0;1044.0;1280.0;808.0;1056.0;1156.0;1256.0;1144.0;1256.0;1056.0;1156.0 2 57.0698:[C]([C])[C][C];67.0534:[C][C][C]([C])[C];71.0854:[C]([C])[C][C][C];81.0697:[C]([C][C])[C][C][C];83.0856:[C]([C])[C][C]([C])[C];85.1012:[C]([C])[C][C]([C])[C];89.0594:[C]([C])([C])O[C][O];95.0849:[C]1[C][C][C][C]([C])[C]1;97.1014:[C]([C])[C]([C])[C]([C])[C];99.1175:[C]([C])[C]([C])[C][C][C];107.0835:[C]1[C][C][C]C(=[C])[C]1[C];109.1011:[C]1[C][C][C]C([C])([C])[C]1;121.0623:[C]1[C][C]([C]C(=[C])[C]1[C])[O];123.1168:[C]1[C][C][C][C]([C])[C]1[C][C];137.1328:[C]1[C][C][C][C]([C])[C]1[C]([C])[C];165.1635:[C]1[C][C][C]C([C])([C][C])[C]1[C]([C])[C];166.091:[C]([C][O])[C]([C]([C]([C][O])[O])[O])[O];383.3161:[C]([C])[C][C][C][C]([C])[C]1[C][C][C][C]2[C]3[C][C]=C4[C][C]([C][C]C4([C])[C]3[C][C]C12[C])[O];385.3184:[C]1[C][C][C]2[C]3[C][C]=C4[C][C]([C][C]C4([C])[C]3[C][C]C2([C])[C]1[C]([C])[C][C])O[C][C][O];405.2999:[C]1[C][C][C]2[C]3[C][C]=C4[C][C]([C][C]C4([C])[C]3[C][C]C2([C])[C]1[C][C])O[C]([C]([C][O])[O])[O];406.3015:[C]1[C][C][C]2[C]3[C][C]=C4[C][C]([C][C]C4([C])[C]3[C][C]C2([C])[C]1[C][C])O[C]([C]([C][O])[O])[O];433.3278:[C]1[C][C][C]2[C]3[C][C]=C4[C][C]([C][C]C4([C])[C]3[C][C]C2([C])[C]1[C]([C])[C])O[C]([C][O])O[C][C][O];437.3663:[C]([C])[C]([C][C][C]([C])[C]1[C][C][C][C]2[C]3[C][C]=C4[C][C]([C][C]C4([C])[C]3[C][C]C12[C])O[C])[C]([C])[C];439.3796:[C]([C])[C]([C][C][C]([C])[C]1[C][C][C][C]2[C]3[C][C]=C4[C][C]([C][C]C4([C])[C]3[C][C]C12[C])O[C])[C]([C])[C];440.3804:[C]([C])[C]([C][C][C]([C])[C]1[C][C][C][C]2[C]3[C][C]=C4[C][C]([C][C]C4([C])[C]3[C][C]C12[C])O[C][O])[C][C] 604.4702897679999 CNP0419149 C37H64O6 57.0698:[C4H9]+;67.0534:[C5H9-2H]+;71.0854:[C5H10]+H+;81.0697:[C6H11-2H]+;83.0856:[C6H12-H]+;85.1012:[C6H12]+H+;89.0594:[C4H6O2+2H]+H+;95.0849:[C7H11]+;97.1014:[C7H14-H]+;99.1175:[C7H15]+;107.0835:[C8H11]+;109.1011:[C8H13]+;121.0623:[C8H11O-2H]+;123.1168:[C9H15]+;137.1328:[C10H17]+;165.1635:[C12H21]+;166.091:[C6H11O5+2H]+H+;383.3161:[C27H44O-H]+;385.3184:[C26H41O2]+;405.2999:[C25H39O4+H]+H+;406.3015:[C25H39O4+2H]+H+;433.3278:[C27H43O4+H]+H+;437.3663:[C31H51O-2H]+;439.3796:[C31H51O]+;440.3804:[C30H49O2-H]+ UHFFFAOYSA YDFKKNSDPRHXET 241.20473190369796 57.0698_134.3;67.0534_119.6;71.0854_155.6;81.0697_360.3;83.0856_160.5;85.1012_425.8;89.0594_90.1;95.0849_606.0;97.1014_196.5;99.1175_121.2;107.0835_73.7;109.1011_999.0;121.0623_73.7;123.1168_144.1;137.1328_129.4;165.1635_117.9;166.091_75.3;383.3161_606.0;385.3184_147.4;405.2999_106.5;406.3015_98.3;433.3278_81.9;437.3663_72.1;439.3796_137.6;440.3804_117.9 25 38 1896 1896_CNP0419149 0.01317401901500252 0.5406844626110054 InChI=1S/C37H64O6/c1-9-23(21(2)3)11-10-22(4)25-13-14-26-24-12-15-29-35(5,6)30(17-19-37(29,8)27(24)16-18-36(25,26)7)43-34-33(41)32(40)31(39)28(20-38)42-34/h15,21-28,30-34,38-41H,9-14,16-20H2,1-8H3 696.0;1244.0;1144.0;696.0;1256.0;1056.0;1044.0;796.0;1156.0;348.0;1144.0;1044.0;796.0;348.0;1244.0;1044.0;1044.0;1044.0;1044.0;1280.0;1044.0;1056.0;1144.0;1244.0 2 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604.4702897679999 CNP0284738 C37H64O6 57.0698:[C4H8]+H+;67.0534:[C5H9-2H]+;71.0854:[C5H10]+H+;81.0697:[C6H9]+;83.0856:[C6H12-H]+;85.1012:[C6H13]+;95.0849:[C7H11]+;97.1014:[C7H14-H]+;99.1175:[C7H15]+;107.0835:[C8H13-2H]+;109.1011:[C8H13]+;123.1168:[C9H15]+;137.1328:[C10H17]+;165.1635:[C12H21]+;166.091:[C6H11O5+2H]+H+;232.1294:[C11H19O5]+H+;385.3184:[C26H41O2]+;405.2999:[C25H39O4+H]+H+;406.3015:[C25H39O4+2H]+H+;433.3278:[C27H43O4+H]+H+;437.3663:[C31H51O-2H]+;439.3796:[C31H51O]+;440.3804:[C30H49O2-H]+;461.3594:[C29H47O4+H]+H+ UHFFFAOYSA WNDRCXUQIULSPA 217.1571566417173 57.0698_134.3;67.0534_119.6;71.0854_155.6;81.0697_360.3;83.0856_160.5;85.1012_425.8;95.0849_606.0;97.1014_196.5;99.1175_121.2;107.0835_73.7;109.1011_999.0;123.1168_144.1;137.1328_129.4;165.1635_117.9;166.091_75.3;232.1294_67.1;385.3184_147.4;405.2999_106.5;406.3015_98.3;433.3278_81.9;437.3663_72.1;439.3796_137.6;440.3804_117.9;461.3594_139.2 24 38 1896 1896_CNP0284738 0.012749987116071233 1.0 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422.3032244439999 CNP0248475 C25H42O5 57.0701:[C4H8]+H+;67.0543:[C5H8-H]+;79.0539:[C6H9-2H]+;81.0708:[C6H10-H]+;83.0873:[C6H10]+H+;85.1021:[C6H12]+H+;87.0449:[C4H5O2+H]+H+;95.0857:[C7H11]+;109.1004:[C8H13]+;111.0452:[C6H9O2-2H]+;119.0856:[C9H13-2H]+;123.1168:[C9H16-H]+;127.0776:[C7H11O2]+;133.0995:[C10H15-2H]+;135.1155:[C10H15]+;141.0529:[C7H11O3-2H]+;141.0905:[C8H13O2]+;197.077:[C10H15O4-2H]+;227.0911:[C11H17O5-2H]+;279.1937:[C17H26O3]+H+;321.213:[C19H28O4]+H+;339.2189:[C19H30O5]+H+;341.2536:[C23H34O2-H]+;349.1891:[C20H31O5-2H]+;357.2304:[C23H35O3-2H]+;365.2648:[C22H37O4]+;407.3163:[C25H42O4]+H+ UHFFFAOYSA PAXVNVHHFVFSMM 543.8471249017384 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422.3032244439999 CNP0256439 C25H42O5 57.0701:[C4H8]+H+;67.0543:[C5H8-H]+;79.0539:[C6H9-2H]+;81.0708:[C6H10-H]+;83.0873:[C6H10]+H+;85.1021:[C6H12]+H+;87.0449:[C4H5O2+H]+H+;95.0857:[C7H11]+;109.1004:[C8H13]+;111.0452:[C6H9O2-2H]+;119.0856:[C9H13-2H]+;123.1168:[C9H16-H]+;127.0776:[C7H11O2]+;133.0995:[C10H15-2H]+;135.1155:[C10H15]+;141.0529:[C7H11O3-2H]+;141.0905:[C8H13O2]+;197.077:[C10H15O4-2H]+;227.0911:[C11H17O5-2H]+;279.1937:[C17H26O3]+H+;321.213:[C19H28O4]+H+;339.2189:[C19H30O5]+H+;341.2536:[C23H34O2-H]+;349.1891:[C20H31O5-2H]+;357.2304:[C23H35O3-2H]+;365.2648:[C22H37O4]+;407.3163:[C25H42O4]+H+ UHFFFAOYSA YWLGRHPRVPRHJD 543.8471249017384 57.0701_215.8;67.0543_171.8;79.0539_183.8;81.0708_247.8;83.0873_203.8;85.1021_199.8;87.0449_187.8;95.0857_959.0;109.1004_351.6;111.0452_223.8;119.0856_267.7;123.1168_355.6;127.0776_167.8;133.0995_163.8;135.1155_215.8;141.0529_231.8;141.0905_163.8;197.077_271.7;227.0911_175.8;279.1937_355.6;321.213_195.8;339.2189_519.5;341.2536_179.8;349.1891_263.7;357.2304_367.6;365.2648_199.8;407.3163_235.8 27 48 1468 1468_CNP0256439 0.006388309139395536 0.9634839008921589 InChI=1S/C25H42O5/c1-8-9-20(26)30-25(6)13-12-19(28-7)24(5,27)14-18-21-16(4)10-11-17(15(2)3)22(21)23(25)29-18/h15,17-19,21-23,27H,4,8-14H2,1-3,5-7H3 696.0;696.0;1044.0;1504.0;1404.0;796.0;696.0;360.0;460.0;1244.0;1044.0;796.0;1244.0;1244.0;1144.0;796.0;796.0;1244.0;796.0;1492.0;1044.0;796.0;1044.0;696.0;1404.0;796.0;696.0;720.0 2 57.0701:[C]([C])([C])[C];59.0489:[C]([C])O[C];67.0543:[C]([C][C]=[C])[C];79.0539:C(=[C])([C])[C][C][C];81.0708:C(=[C])([C])[C][C][C];83.0873:[C]([C])[C][C]([C])[C];85.1021:[C]([C])[C][C]([C])[C];87.0449:[C]([C])[C]C(=O)[O];89.0593:[C]([C])[C]C(=O)[O];91.0545:[C]1[C]C(=[C])[C][C][C]1;95.0857:[C]([C][C]=[C])[C][C][C];109.1004:[C]([C][C]=[C])[C][C]([C])[C];111.0452:[C]([C])C(=O)O[C]([C])[C];119.0856:[C]1[C]C(=[C])[C][C][C]1[C][C];123.1168:[C]1[C]C(=[C])[C][C][C]1[C][C];127.0776:[C]([C])[C]C(=O)O[C]([C])[C];135.1155:[C]1[C]C(=[C])[C][C][C]1[C]([C])[C];141.0529:[C]([C][C]O[C])[C]([C])O[C]=O;141.0905:[C]([C])[C]C(=O)O[C]([C])[C][C];209.1173:[C]([C])[C]C(=O)OC([C])([C][C])[C]1[C][C][C]O1;249.1457:[C]([C])[C]C(=O)O[C]([C])[C]1[C]2[C][C][C]C(=[C])[C]2[C]O1;279.1937:[C]1[C]C(=[C])[C]2[C]([C]C([C])([C]O[C])[O])O[C][C]2[C]1[C]([C])[C];321.213:[C]1[C]C(=[C])[C]2[C]([C][C]([C])[O])O[C]([C]2[C]1[C]([C])[C])[C]([C])OC([C])=O;339.2189:[C]([C])[C]C(=O)OC1([C])[C][C][C](C([C])([C][C]2[C]([C]=[C])[C][C]1O2)[O])O[C];341.2536:[C]([C])[C]C(=O)OC([C])([C][C][C](C([C])([C])[O])O[C])[C][C][C]([C])[C]([C])[C];349.1891:[C]1[C]C(=[C])[C]2[C]3[C]C([C])([C]([C][C]C([C])([C]([C]2[C]1)O3)OC([C])=O)O[C])[O];365.2648:[C]([C])[C]C(=O)OC([C])([C])[C]1[C]2[C]([C][C]C(=[C])[C]2[C]([C][C]([C])[O])O1)[C]([C])[C];407.3163:[C]([C])[C]C(=O)OC1([C])[C][C][C](C([C])([C][C][C]2C(=[C])[C][C][C]([C]([C])[C])[C]2[C]1)[O])O[C] 422.303224444 CNP0253129 C25H42O5 57.0701:[C4H8]+H+;59.0489:[C3H6O]+H+;67.0543:[C5H7]+;79.0539:[C6H8-H]+;81.0708:[C6H8]+H+;83.0873:[C6H12-H]+;85.1021:[C6H12]+H+;87.0449:[C4H7O2]+;89.0593:[C4H7O2+H]+H+;91.0545:[C7H9-2H]+;95.0857:[C7H11]+;109.1004:[C8H14-H]+;111.0452:[C6H9O2-2H]+;119.0856:[C9H13-2H]+;123.1168:[C9H13+H]+H+;127.0776:[C7H12O2-H]+;135.1155:[C10H16-H]+;141.0529:[C7H11O3-2H]+;141.0905:[C8H14O2-H]+;209.1173:[C12H18O3-H]+;249.1457:[C15H21O3]+;279.1937:[C17H28O3-H]+;321.213:[C19H29O4]+;339.2189:[C19H30O5]+H+;341.2536:[C20H36O4]+H+;349.1891:[C20H30O5-H]+;365.2648:[C22H36O4]+H+;407.3163:[C25H42O4]+H+ UHFFFAOYSA RLHZUGQVTXPBPI 523.987949389312 57.0701_215.8;59.0489_159.8;67.0543_171.8;79.0539_183.8;81.0708_247.8;83.0873_203.8;85.1021_199.8;87.0449_187.8;89.0593_315.7;91.0545_271.7;95.0857_959.0;109.1004_351.6;111.0452_223.8;119.0856_267.7;123.1168_355.6;127.0776_167.8;135.1155_215.8;141.0529_231.8;141.0905_163.8;209.1173_167.8;249.1457_211.8;279.1937_355.6;321.213_195.8;339.2189_519.5;341.2536_179.8;349.1891_263.7;365.2648_199.8;407.3163_235.8 28 48 1468 1468_CNP0253129 0.006994051585445731 0.9601802540608776 InChI=1S/C25H42O5/c1-8-22(27)30-21(16-29-18(3)26)25(7,28)15-12-19-17(2)10-11-20-23(4,5)13-9-14-24(19,20)6/h19-21,28H,2,8-16H2,1,3-7H3 696.0;460.0;1044.0;1244.0;1044.0;796.0;696.0;696.0;896.0;1044.0;1044.0;1244.0;796.0;1244.0;1044.0;1291.0;908.0;1244.0;1244.0;1044.0;1056.0;696.0;1156.0;1244.0;360.0;743.0 2 57.0701:[C]([C])([C])[C];59.0489:[C]([C])[C]=O;67.0543:[C][C]C(=[C])[C];79.0539:[C][C]C(=[C])[C][C];81.0708:[C][C]C(=[C])[C][C];83.0873:[C]([C][C])[C]([C])[C];85.1021:[C]([C][C])[C]([C])[C];87.0449:[C]([C])C(=O)O[C];89.0593:[C]([C])C(=O)O[C];95.0857:[C][C]C(=[C])[C][C][C];109.1004:[C]([C][C]=[C])[C][C]([C])[C];119.0856:[C]1[C]C(=[C])[C]([C])[C]([C])[C]1;123.1168:[C]1[C][C][C]([C])[C]C1([C])[C];133.0995:[C]1[C]C(=[C])[C]C([C])([C][C])[C]1;135.1155:[C]1[C]C(=[C])[C]C([C])([C][C])[C]1;141.0529:[C]([C])C(=O)O[C][C]O[C][C];197.077:[C]([C])C(=O)O[C]([C]OC([C])=O)[C]([C])[C];209.1173:[C]([C])C(=O)O[C]C([C])([C][C][C]C(=[C])[C])[O];227.0911:[C]([C][C])C([C])([C]([C]OC([C])=O)OC([C])=O)[O];279.1937:[C]([C])C(=O)O[C]C([C])([C][C][C]1C(=[C])[C][C][C]C1([C])[C])[O];321.213:[C]([C])C(=O)O[C]([C]OC([C])=O)[C]([C])[C][C][C]1C(=[C])[C][C][C][C]1[C];339.2189:[C]([C])C(=O)O[C]([C]OC([C])=O)C([C])([C][C][C]1C(=[C])[C][C][C][C]1[C])[O];341.2536:[C]([C])C(=O)O[C]([C][O])C([C])([C][C][C]C1([C])[C][C][C]C([C])([C])[C]1[C])[O];349.1891:[C]1[C]C(=[C])[C]([C][C]C([C])([C]([C]OC([C])=O)OC([C])=O)[O])C([C])([C][C])[C]1;365.2648:[C]1[C]C(=[C])[C]([C][C]C([C])([C]([C]OC([C])=O)[O])[O])C2([C])[C][C][C]C([C])([C])[C]12;407.3163:[C]([C])C(=O)O[C]([C]O[C][C])C([C])([C][C][C]1C(=[C])[C][C][C]2C([C])([C])[C][C][C]C12[C])[O] 422.303224444 CNP0275533 C25H42O5 57.0701:[C4H8]+H+;59.0489:[C3H5O+H]+H+;67.0543:[C5H7]+;79.0539:[C6H9-2H]+;81.0708:[C6H9]+;83.0873:[C6H12-H]+;85.1021:[C6H12]+H+;87.0449:[C4H6O2]+H+;89.0593:[C4H6O2+2H]+H+;95.0857:[C7H11]+;109.1004:[C8H13]+;119.0856:[C9H13-2H]+;123.1168:[C9H16-H]+;133.0995:[C10H15-2H]+;135.1155:[C10H15]+;141.0529:[C7H11O3-2H]+;197.077:[C10H15O4-2H]+;209.1173:[C12H19O3-2H]+;227.0911:[C11H17O5-2H]+;279.1937:[C17H27O3]+;321.213:[C19H28O4]+H+;339.2189:[C19H30O5]+H+;341.2536:[C20H35O4+H]+H+;349.1891:[C20H31O5-2H]+;365.2648:[C22H37O4]+;407.3163:[C25H42O4]+H+ UHFFFAOYSA SHEKHORFUYGUJK 522.1912705584291 57.0701_215.8;59.0489_159.8;67.0543_171.8;79.0539_183.8;81.0708_247.8;83.0873_203.8;85.1021_199.8;87.0449_187.8;89.0593_315.7;95.0857_959.0;109.1004_351.6;119.0856_267.7;123.1168_355.6;133.0995_163.8;135.1155_215.8;141.0529_231.8;197.077_271.7;209.1173_167.8;227.0911_175.8;279.1937_355.6;321.213_195.8;339.2189_519.5;341.2536_179.8;349.1891_263.7;365.2648_199.8;407.3163_235.8 26 48 1468 1468_CNP0275533 0.00792180311634383 0.959886941619083 InChI=1S/C25H42O5/c1-17(14-23(28)29-16-20(15-26)30-19(3)27)8-10-21-18(2)9-11-22-24(4,5)12-7-13-25(21,22)6/h17,20,22,26H,7-16H2,1-6H3 696.0;720.0;1044.0;1244.0;1044.0;796.0;696.0;708.0;908.0;1044.0;1044.0;1244.0;796.0;796.0;1244.0;1044.0;1308.0;796.0;896.0;908.0;1256.0;1408.0;1056.0;1044.0;696.0;1520.0;1244.0;708.0;743.0 2 57.0701:[C]([C])([C])[C];59.0489:[C]([C][O])[C];67.0543:C([C])([C])=[C][C];79.0539:[C][C]C([C])=[C][C];81.0708:[C][C]C([C])=[C][C];83.0873:[C]([C][C])[C]([C])[C];85.1021:[C]([C][C])[C]([C])[C];87.0449:[C]([C])[C]C(=O)[O];89.0593:[C]([C])[C]C(=O)[O];95.0857:[C]([C])[C]=C([C])[C][C];109.1004:[C]([C][C][C])[C]=C([C])[C];119.0856:[C]1[C]C([C])=C([C])[C]([C])[C]1;123.1168:[C]1[C][C][C]([C])[C]C1([C])[C];127.0776:[C][C][C]([C])[C]C(=O)O[C];133.0995:[C]1[C]C([C])=C([C])C([C])([C])[C]1;135.1155:[C]1[C]C([C])=C([C])C([C])([C])[C]1;141.0905:[C]([C][C]([C])[C]C(=O)O[C])[C];145.0159:[C]([C][O])([C]O[C]=O)O[C]=O;169.0473:[C]([C])[C]C(=O)O[C][C]OC([C])=O;197.077:[C]([C])([C])[C]C(=O)O[C][C]([C])OC([C])=O;209.1173:[C]([C][C]([C])[C]C(=O)O[C][C][C][O])[C]=[C][C];227.0911:[C]([C][C][C]C(=O)O[C][C]([C][O])OC([C])=O)[C];279.1937:[C]([C][C]([C])[C]C(=O)O[C][C][C][O])C1=C([C])[C][C][C][C]1[C];321.213:[C]([C][C]([C])[C]C(=O)O[C][C]OC([C])=O)C1=C([C])[C][C][C]C1([C])[C];339.2189:[C]([C][C]([C])[C]C(=O)O[C][C]([C][O])OC([C])=O)C1=C([C])[C][C][C][C]1[C];341.2536:[C]([C][C]([C])[C]C(=O)O[C][C]([C][O])[O])[C]C1([C])[C][C][C]C([C])([C])[C]1[C];349.1891:[C]([C][C][C]C(=O)O[C][C]([C][O])OC([C])=O)C1=C([C])[C][C][C]C1([C])[C][C];365.2648:[C]([C][C][C]C(=O)O[C][C]([C][O])[O])C1=C([C])[C][C][C]2C([C])([C])[C][C][C]C12[C];407.3163:[C]([C][C]([C])[C]C(=O)O[C][C]([C][O])O[C][C])C1=C([C])[C][C][C]2C([C])([C])[C][C][C]C12[C] 422.303224444 CNP0356784 C25H42O5 57.0701:[C4H8]+H+;59.0489:[C3H6O]+H+;67.0543:[C5H7]+;79.0539:[C6H9-2H]+;81.0708:[C6H9]+;83.0873:[C6H12-H]+;85.1021:[C6H12]+H+;87.0449:[C4H6O2]+H+;89.0593:[C4H6O2+2H]+H+;95.0857:[C7H11]+;109.1004:[C8H13]+;119.0856:[C9H13-2H]+;123.1168:[C9H16-H]+;127.0776:[C7H12O2-H]+;133.0995:[C10H15-2H]+;135.1155:[C10H15]+;141.0905:[C8H12O2]+H+;145.0159:[C5H6O5-H]+;169.0473:[C8H11O4-2H]+;197.077:[C10H15O4-2H]+;209.1173:[C12H19O3-2H]+;227.0911:[C11H16O5-H]+;279.1937:[C17H27O3]+;321.213:[C19H28O4]+H+;339.2189:[C19H30O5]+H+;341.2536:[C20H34O4+2H]+H+;349.1891:[C20H31O5-2H]+;365.2648:[C22H36O4]+H+;407.3163:[C25H42O4]+H+ UHFFFAOYSA MQEDAJQYZPRNAZ 522.0317534302611 57.0701_215.8;59.0489_159.8;67.0543_171.8;79.0539_183.8;81.0708_247.8;83.0873_203.8;85.1021_199.8;87.0449_187.8;89.0593_315.7;95.0857_959.0;109.1004_351.6;119.0856_267.7;123.1168_355.6;127.0776_167.8;133.0995_163.8;135.1155_215.8;141.0905_163.8;145.0159_199.8;169.0473_187.8;197.077_271.7;209.1173_167.8;227.0911_175.8;279.1937_355.6;321.213_195.8;339.2189_519.5;341.2536_179.8;349.1891_263.7;365.2648_199.8;407.3163_235.8 29 48 1468 1468_CNP0356784 0.010162921781004015 0.9460095211308366 InChI=1S/C25H42O5/c1-17(14-23(28)30-20(15-26)16-29-19(3)27)8-10-21-18(2)9-11-22-24(4,5)12-7-13-25(21,22)6/h17,20,22,26H,7-16H2,1-6H3 696.0;720.0;1044.0;1244.0;1044.0;796.0;696.0;708.0;908.0;1044.0;1044.0;1244.0;796.0;1320.0;1244.0;1044.0;796.0;896.0;908.0;1244.0;1408.0;1044.0;1044.0;696.0;1520.0;1244.0;708.0;743.0 2 57.0701:[C]([C])([C])[C];59.0489:[C]([C][O])[C];67.0543:C([C])([C])=[C][C];79.0539:[C][C]C([C])=[C][C];81.0708:[C][C]C([C])=[C][C];83.0873:[C]([C][C])[C]([C])[C];85.1021:[C]([C][C])[C]([C])[C];87.0449:[C]([C])[C]C(=O)[O];89.0593:[C]([C])[C]C(=O)[O];95.0857:[C]([C])[C]=C([C])[C][C];109.1004:[C]([C][C][C])[C]=C([C])[C];119.0856:[C]1[C]C([C])=C([C])[C]([C])[C]1;123.1168:[C]1[C][C][C]([C])[C]C1([C])[C];127.0776:[C]([C][C]([C])[C]C(=O)[O])[C];133.0995:[C]1[C]C([C])=C([C])C([C])([C])[C]1;135.1155:[C]1[C]C([C])=C([C])C([C])([C])[C]1;145.0159:[C]([C][O])([C]O[C]=O)O[C]=O;169.0473:[C]([C])[C]C(=O)O[C][C]OC([C])=O;197.077:[C]([C])([C])[C]C(=O)O[C]([C])[C]OC([C])=O;209.1173:[C]([C][C]([C])[C]C(=O)O[C][C][O])[C]=C([C])[C];227.0911:[C]([C][C][C]C(=O)O[C]([C][O])[C]OC([C])=O)[C];279.1937:[C]([C][C]([C])[C]C(=O)O[C][C][O])C1=C([C])[C][C][C]C1([C])[C];321.213:[C]([C][C]([C])[C]C(=O)O[C][C]OC([C])=O)C1=C([C])[C][C][C]C1([C])[C];339.2189:[C]([C][C]([C])[C]C(=O)O[C]([C][O])[C]OC([C])=O)C1=C([C])[C][C][C][C]1[C];341.2536:[C]([C][C]([C])[C]C(=O)O[C]([C][O])[C][O])[C]C1([C])[C][C][C]C([C])([C])[C]1[C];349.1891:[C]([C][C][C]C(=O)O[C]([C][O])[C]OC([C])=O)C1=C([C])[C][C][C]C1([C])[C][C];365.2648:[C]([C][C][C]C(=O)O[C]([C][O])[C][O])C1=C([C])[C][C][C]2C([C])([C])[C][C][C]C12[C];407.3163:[C]([C][C]([C])[C]C(=O)O[C]([C][O])[C]O[C][C])C1=C([C])[C][C][C]2C([C])([C])[C][C][C]C12[C] 422.303224444 CNP0216082 C25H42O5 57.0701:[C4H8]+H+;59.0489:[C3H6O]+H+;67.0543:[C5H7]+;79.0539:[C6H9-2H]+;81.0708:[C6H9]+;83.0873:[C6H12-H]+;85.1021:[C6H12]+H+;87.0449:[C4H6O2]+H+;89.0593:[C4H6O2+2H]+H+;95.0857:[C7H11]+;109.1004:[C8H13]+;119.0856:[C9H13-2H]+;123.1168:[C9H16-H]+;127.0776:[C7H10O2]+H+;133.0995:[C10H15-2H]+;135.1155:[C10H15]+;145.0159:[C5H6O5-H]+;169.0473:[C8H11O4-2H]+;197.077:[C10H15O4-2H]+;209.1173:[C12H19O3-2H]+;227.0911:[C11H16O5-H]+;279.1937:[C17H27O3]+;321.213:[C19H28O4]+H+;339.2189:[C19H30O5]+H+;341.2536:[C20H34O4+2H]+H+;349.1891:[C20H31O5-2H]+;365.2648:[C22H36O4]+H+;407.3163:[C25H42O4]+H+ UHFFFAOYSA YCJLWITVGQBQCL 514.4845581966758 57.0701_215.8;59.0489_159.8;67.0543_171.8;79.0539_183.8;81.0708_247.8;83.0873_203.8;85.1021_199.8;87.0449_187.8;89.0593_315.7;95.0857_959.0;109.1004_351.6;119.0856_267.7;123.1168_355.6;127.0776_167.8;133.0995_163.8;135.1155_215.8;145.0159_199.8;169.0473_187.8;197.077_271.7;209.1173_167.8;227.0911_175.8;279.1937_355.6;321.213_195.8;339.2189_519.5;341.2536_179.8;349.1891_263.7;365.2648_199.8;407.3163_235.8 28 48 1468 1468_CNP0216082 0.010123906327214861 0.943528638397634 InChI=1S/C25H42O5/c1-6-9-20-13-16(2)12-19(5)24(27)22(26)15-21-14-18(4)23(29-21)11-8-7-10-17(3)25(28)30-20/h17-21,23-24,27H,2,6-15H2,1,3-5H3 696.0;696.0;796.0;1056.0;796.0;696.0;696.0;696.0;1256.0;808.0;808.0;1044.0;1056.0;696.0;1044.0;696.0;1044.0;1044.0;1156.0;796.0;1044.0;696.0;1520.0;1244.0;696.0;720.0 2 57.0701:[C]([C])[C][C];59.0489:[C]([C])[C][O];67.0543:[C](=[C])[C][C][C];79.0539:[C](=[C])[C][C]([C])[C];81.0708:C(=[C])([C][C][C])[C];83.0873:C(=[C])([C][C][C])[C];85.1021:[C]([C][C][C][C])[C];87.0449:[C]([C])[C]([C]=O)[O];91.0545:C(=[C])([C][C]([C])[C])[C];95.0857:[C]([C])[C][C][C][C]=[C];109.1004:[C]([C])[C][C][C]C(=[C])[C];111.0452:[C](=[C])[C][C]([C])O[C]=O;123.1168:[C]([C])[C][C]C(=[C])[C][C][C];127.0776:[C](=[C])[C][C]([C])[C]([C]=O)[O];141.0529:[C]1[C][C]([C]C([C][O])=O)O[C]1;141.0905:[C]1([C])[C][C]([C][C]=O)O[C]1[C];197.077:C(=[C])([C][C]([C])[C]([C]=O)[O])[C][C]O[C]=O;209.1173:[C](=[C])[C][C]([C])[C](C([C][C]1[C][C][C]O1)=O)[O];249.1457:[C]([C])[C][C]([C]C(=[C])[C][C]([C])[C][C]=O)OC([C][C])=O;279.1937:[C]([C])[C][C]1[C]([C])[C][C]([C]C([C]([C]([C])[C]C(=[C])[C])[O])=O)O1;321.213:[C]([C][C][C]([C])C(=O)O[C]([C])[C][C]=[C])[C][C]1[C]([C])[C][C]([C][C]=O)O1;339.2189:[C]([C])[C][C]([C]C(=[C])[C][C]([C])[C](C([C][C]1[C][C]([C])[C]O1)=O)[O])O[C]=O;341.2536:[C]([C])[C][C]([C][C][C][C]([C])[C](C([C][C]1[C][C]([C])[C]([C][C][C])O1)=O)[O])[O];349.1891:[C]([C])[C]([C]C(=[C])[C][C]([C])[C](C([C][C]1[C][C]([C])[C]([C][C])O1)=O)[O])O[C]=O;365.2648:[C]([C])[C][C]([C]C(=[C])[C])OC([C]([C])[C][C][C][C][C]1[C]([C])[C][C]([C][C]=O)O1)=O;407.3163:[C]([C])[C][C]1[C]C(=[C])[C][C]([C])[C](C([C][C][C][C]([C])[C][C][C][C][C][C]([C])C(=O)O1)=O)[O] 422.303224444 CNP0294218 C25H42O5 57.0701:[C4H8]+H+;59.0489:[C3H6O]+H+;67.0543:[C5H8-H]+;79.0539:[C6H7]+;81.0708:[C6H10-H]+;83.0873:[C6H10]+H+;85.1021:[C6H12]+H+;87.0449:[C4H6O2]+H+;91.0545:[C7H9-2H]+;95.0857:[C7H12-H]+;109.1004:[C8H14-H]+;111.0452:[C6H7O2]+;123.1168:[C9H15]+;127.0776:[C7H10O2]+H+;141.0529:[C7H9O3]+;141.0905:[C8H12O2]+H+;197.077:[C10H13O4]+;209.1173:[C12H17O3]+;249.1457:[C15H22O3-H]+;279.1937:[C17H28O3-H]+;321.213:[C19H29O4]+;339.2189:[C19H30O5]+H+;341.2536:[C20H34O4+2H]+H+;349.1891:[C20H31O5-2H]+;365.2648:[C22H36O4]+H+;407.3163:[C25H42O4]+H+ UHFFFAOYSA FZJIYZVNIQNZGS 513.1353372550052 57.0701_215.8;59.0489_159.8;67.0543_171.8;79.0539_183.8;81.0708_247.8;83.0873_203.8;85.1021_199.8;87.0449_187.8;91.0545_271.7;95.0857_959.0;109.1004_351.6;111.0452_223.8;123.1168_355.6;127.0776_167.8;141.0529_231.8;141.0905_163.8;197.077_271.7;209.1173_167.8;249.1457_211.8;279.1937_355.6;321.213_195.8;339.2189_519.5;341.2536_179.8;349.1891_263.7;365.2648_199.8;407.3163_235.8 26 48 1468 1468_CNP0294218 0.00760172117489784 0.9395533253517684 InChI=1S/C25H42O5/c1-6-9-20-13-16(2)12-19(5)24(27)22(26)15-21-14-18(4)23(29-21)11-8-7-10-17(3)25(28)30-20/h17-23,26H,2,6-15H2,1,3-5H3 696.0;1156.0;796.0;1256.0;796.0;696.0;696.0;696.0;1504.0;808.0;808.0;1044.0;1056.0;696.0;1044.0;696.0;1044.0;796.0;1156.0;796.0;1056.0;696.0;1508.0;1244.0;796.0;720.0 2 57.0701:[C]([C])[C][C];59.0489:[C]([C])[C][O];67.0543:[C](=[C])[C][C][C];79.0539:[C]([C])[C][C][C]=[C];81.0708:C(=[C])([C][C][C])[C];83.0873:C(=[C])([C][C][C])[C];85.1021:[C]([C][C][C][C])[C];87.0449:[C]([C])C([C][O])=O;89.0593:[C]([C])([C][C][O])[O];95.0857:[C]([C])[C][C][C][C]=[C];109.1004:[C]([C])[C][C][C]C(=[C])[C];111.0452:[C](=[C])[C][C]([C])O[C]=O;123.1168:[C]([C])[C][C]C(=[C])[C][C][C];127.0776:[C](=[C])[C][C]([C])C([C][O])=O;141.0529:[C]1[C][C]([C][C]([C]=O)[O])O[C]1;141.0905:[C]([C])[C][C]([C][C]=[C])O[C]=O;197.077:C(=[C])([C][C]([C])C([C][O])=O)[C][C]O[C]=O;209.1173:[C]([C])[C][C]([C]C(=[C])[C][C]([C])[C]=O)O[C]=O;249.1457:[C]([C])[C][C]([C]C(=[C])[C][C]([C])C([C])=O)OC([C][C])=O;279.1937:[C]([C])[C][C]1[C]([C])[C][C]([C][C](C([C]([C])[C]C(=[C])[C])=O)[O])O1;321.213:[C]([C][C][C][C]=O)[C][C]1[C]([C])[C][C]([C][C](C([C]([C])[C][C]=[C])=O)[O])O1;339.2189:[C]([C])[C][C]([C]C(=[C])[C][C]([C])C([C]([C][C]1[C][C]([C])[C]O1)[O])=O)O[C]=O;341.2536:[C]([C])[C][C]([C][C])OC([C]([C])[C][C][C][C][C]1[C]([C])[C][C]([C][C][O])O1)=O;349.1891:[C]([C])[C]([C]C(=[C])[C][C]([C])C([C]([C][C]1[C][C]([C])[C]([C][C])O1)[O])=O)O[C]=O;365.2648:[C]([C])[C][C]([C]C(=[C])[C])OC([C]([C])[C][C][C][C][C]1[C]([C])[C][C]([C][C][O])O1)=O;407.3163:[C]([C])[C][C]1[C]C(=[C])[C][C]([C])C([C]([C][C][C][C]([C])[C][C][C][C][C][C]([C])C(=O)O1)[O])=O 422.303224444 CNP0317172 C25H42O5 57.0701:[C4H8]+H+;59.0489:[C3H5O+H]+H+;67.0543:[C5H8-H]+;79.0539:[C6H9-2H]+;81.0708:[C6H10-H]+;83.0873:[C6H10]+H+;85.1021:[C6H12]+H+;87.0449:[C4H6O2]+H+;89.0593:[C4H7O2+H]+H+;95.0857:[C7H12-H]+;109.1004:[C8H14-H]+;111.0452:[C6H7O2]+;123.1168:[C9H15]+;127.0776:[C7H10O2]+H+;141.0529:[C7H9O3]+;141.0905:[C8H12O2]+H+;197.077:[C10H13O4]+;209.1173:[C12H18O3-H]+;249.1457:[C15H22O3-H]+;279.1937:[C17H28O3-H]+;321.213:[C19H29O4]+;339.2189:[C19H30O5]+H+;341.2536:[C20H34O4+2H]+H+;349.1891:[C20H31O5-2H]+;365.2648:[C22H38O4-H]+;407.3163:[C25H42O4]+H+ UHFFFAOYSA XPLWHMBNFWWZPU 510.97337468442686 57.0701_215.8;59.0489_159.8;67.0543_171.8;79.0539_183.8;81.0708_247.8;83.0873_203.8;85.1021_199.8;87.0449_187.8;89.0593_315.7;95.0857_959.0;109.1004_351.6;111.0452_223.8;123.1168_355.6;127.0776_167.8;141.0529_231.8;141.0905_163.8;197.077_271.7;209.1173_167.8;249.1457_211.8;279.1937_355.6;321.213_195.8;339.2189_519.5;341.2536_179.8;349.1891_263.7;365.2648_199.8;407.3163_235.8 26 48 1468 1468_CNP0317172 0.008018336925460088 0.9388120147478778 InChI=1S/C25H42O5/c1-17(14-23(28)30-16-20(27)15-29-19(3)26)8-10-21-18(2)9-11-22-24(4,5)12-7-13-25(21,22)6/h17,20,22,27H,7-16H2,1-6H3 696.0;720.0;1044.0;1244.0;1044.0;796.0;696.0;708.0;908.0;1044.0;1044.0;1244.0;796.0;796.0;1244.0;1044.0;1308.0;796.0;908.0;1244.0;1408.0;1044.0;1056.0;696.0;1520.0;1244.0;708.0;743.0 2 57.0701:[C]([C])([C])[C];59.0489:[C]([C])([C])[O];67.0543:C([C])([C])=[C][C];79.0539:[C][C]C([C])=[C][C];81.0708:[C][C]C([C])=[C][C];83.0873:[C]([C][C])[C]([C])[C];85.1021:[C]([C][C])[C]([C])[C];87.0449:[C]([C])[C]C(=O)[O];89.0593:[C]([C])[C]C(=O)[O];95.0857:[C]([C])[C]=C([C])[C][C];109.1004:[C]([C][C][C])[C]=C([C])[C];119.0856:[C]1[C]C([C])=C([C])[C]([C])[C]1;123.1168:[C]1[C][C][C]([C])[C]C1([C])[C];127.0776:[C][C][C]([C])[C]C(=O)O[C];133.0995:[C]1[C]C([C])=C([C])C([C])([C])[C]1;135.1155:[C]1[C]C([C])=C([C])C([C])([C])[C]1;141.0905:[C]([C][C]([C])[C]C(=O)O[C])[C];145.0159:[C]([C]O[C]=O)([C]O[C]=O)[O];197.077:[C]([C])([C])[C]C(=O)O[C][C][C]OC([C])=O;209.1173:[C]([C][C]([C])[C]C(=O)O[C][C][O])[C]=C([C])[C];227.0911:[C]([C][C][C]C(=O)O[C][C]([C]OC([C])=O)[O])[C];279.1937:[C]([C][C]([C])[C]C(=O)O[C][C][O])C1=C([C])[C][C][C]C1([C])[C];321.213:[C]([C][C]([C])[C]C(=O)O[C][C][C]OC([C])=O)C1=C([C])[C][C][C][C]1[C];339.2189:[C]([C][C]([C])[C]C(=O)O[C][C]([C]OC([C])=O)[O])C1=C([C])[C][C][C][C]1[C];341.2536:[C]([C][C]([C])[C]C(=O)O[C][C]([C][O])[O])[C]C1([C])[C][C][C]C([C])([C])[C]1[C];349.1891:[C]([C][C][C]C(=O)O[C][C]([C]OC([C])=O)[O])C1=C([C])[C][C][C]C1([C])[C][C];365.2648:[C]([C][C][C]C(=O)O[C][C]([C][O])[O])C1=C([C])[C][C][C]2C([C])([C])[C][C][C]C12[C];407.3163:[C]([C][C]([C])[C]C(=O)O[C][C]([C]O[C][C])[O])C1=C([C])[C][C][C]2C([C])([C])[C][C][C]C12[C] 422.303224444 CNP0137802 C25H42O5 57.0701:[C4H8]+H+;59.0489:[C3H6O]+H+;67.0543:[C5H7]+;79.0539:[C6H9-2H]+;81.0708:[C6H9]+;83.0873:[C6H12-H]+;85.1021:[C6H12]+H+;87.0449:[C4H6O2]+H+;89.0593:[C4H6O2+2H]+H+;95.0857:[C7H11]+;109.1004:[C8H13]+;119.0856:[C9H13-2H]+;123.1168:[C9H16-H]+;127.0776:[C7H12O2-H]+;133.0995:[C10H15-2H]+;135.1155:[C10H15]+;141.0905:[C8H12O2]+H+;145.0159:[C5H6O5-H]+;197.077:[C10H15O4-2H]+;209.1173:[C12H19O3-2H]+;227.0911:[C11H16O5-H]+;279.1937:[C17H27O3]+;321.213:[C19H28O4]+H+;339.2189:[C19H30O5]+H+;341.2536:[C20H34O4+2H]+H+;349.1891:[C20H31O5-2H]+;365.2648:[C22H36O4]+H+;407.3163:[C25H42O4]+H+ UHFFFAOYSA BFUQQIDOPSTXTF 510.5702150438418 57.0701_215.8;59.0489_159.8;67.0543_171.8;79.0539_183.8;81.0708_247.8;83.0873_203.8;85.1021_199.8;87.0449_187.8;89.0593_315.7;95.0857_959.0;109.1004_351.6;119.0856_267.7;123.1168_355.6;127.0776_167.8;133.0995_163.8;135.1155_215.8;141.0905_163.8;145.0159_199.8;197.077_271.7;209.1173_167.8;227.0911_175.8;279.1937_355.6;321.213_195.8;339.2189_519.5;341.2536_179.8;349.1891_263.7;365.2648_199.8;407.3163_235.8 28 48 1468 1468_CNP0137802 0.010894891114308566 0.9182938876141864 InChI=1S/C25H42O5/c1-20(26)16-14-12-10-8-6-5-7-9-11-13-15-17-21-18-22(28-2)19-23(29-3)24(21)25(27)30-4/h18-20,26H,5-17H2,1-4H3 696.0;348.0;908.0;1772.0;908.0;708.0;696.0;1784.0;908.0;908.0;1324.0;908.0;1672.0;1772.0;1572.0;1672.0;1784.0;1324.0;448.0;1191.0;808.0;1191.0;348.0;1772.0;820.0;448.0;743.0 2 57.0701:[C]([C])[C][C];59.0489:[C]([C])([C])[O];67.0543:[C]([C])[C][C][C];79.0539:[C]([C])[C][C][c][c];81.0708:[C]([C])[C][C][C][C];83.0873:[C]([C])[C][C][C][C];85.1021:[C]([C])[C][C][C][C];87.0449:[c]([c][c]O[C])[O];95.0857:[C]([C])[C][C][C][C][C];109.1004:[C]([C])[C][C][C][C][C][C];111.0452:c([c])([c][c]O[C])O[C];123.1168:[C]([C])[C][C][C][C][C][C][C];127.0776:[C]([C])[C][c][c]C(=O)O[C];135.1155:[C][C][C][C][C][C][C][C][c][c];141.0529:[c]([C])c([c]O[C])C(=O)O[C];141.0905:[C]([C])[C][C][c][c]C(=O)O[C];149.0237:[c]([c])[c]c([c]C(=O)O[C])O[C];169.0473:[c]([c]c([c]C(=O)O[C])O[C])O[C];197.077:[c]1[c]c([c]c(c1C(=O)O[C])O[C])O[C];209.1173:[C]([C])c1[c]c([c]c(c1[C]O[C])O[C])O[C];249.1457:[C]([C])[C][C][C][C]c1[c][c][c]c(c1C(=O)O[C])O[C];279.1937:[C]([C])[C][C][C][C][C]c1[c]c([c]c(c1[C]O[C])O[C])O[C];321.213:[C]([C][C][C][C][C][C][C]c1[c]c([c]c(c1C(=O)O[C])O[C])O[C])[C];341.2536:[C]([C][C][C][C][C][C][C][c]c([c]O[C])C(=O)O[C])[C][C][C][C][C][C][O];357.2304:[C]([C][C][C][C][C][C][C]c1[c][c][c][c]c1C(=O)O[C])[C][C][C][C][C][C]([C])[O];365.2648:[C]([C][C][C][C][C][C][C]c1[c]c([c]c(c1C(=O)O[C])O[C])O[C])[C][C][C][C];407.3163:[C]([C][C][C][C][C][C][C]c1[c]c([c]c(c1[C]O[C])O[C])O[C])[C][C][C][C][C][C]([C])[O] 422.303224444 CNP0100383 C25H42O5 57.0701:[C4H8]+H+;59.0489:[C3H7O]+;67.0543:[C5H9-2H]+;79.0539:[C6H9-2H]+;81.0708:[C6H11-2H]+;83.0873:[C6H11]+;85.1021:[C6H12]+H+;87.0449:[C4H4O2+2H]+H+;95.0857:[C7H13-2H]+;109.1004:[C8H15-2H]+;111.0452:[C6H8O2-H]+;123.1168:[C9H17-2H]+;127.0776:[C7H9O2+H]+H+;135.1155:[C10H17-2H]+;141.0529:[C7H8O3]+H+;141.0905:[C8H11O2+H]+H+;149.0237:[C8H7O3-2H]+;169.0473:[C8H10O4-H]+;197.077:[C10H11O4+H]+H+;209.1173:[C12H15O3+H]+H+;249.1457:[C15H19O3+H]+H+;279.1937:[C17H25O3+H]+H+;321.213:[C19H29O4]+;341.2536:[C20H34O4+2H]+H+;357.2304:[C23H34O3-H]+;365.2648:[C22H35O4+H]+H+;407.3163:[C25H42O4]+H+ UHFFFAOYSA FAHWXDWTXFCGHC 499.4114905938153 57.0701_215.8;59.0489_159.8;67.0543_171.8;79.0539_183.8;81.0708_247.8;83.0873_203.8;85.1021_199.8;87.0449_187.8;95.0857_959.0;109.1004_351.6;111.0452_223.8;123.1168_355.6;127.0776_167.8;135.1155_215.8;141.0529_231.8;141.0905_163.8;149.0237_183.8;169.0473_187.8;197.077_271.7;209.1173_167.8;249.1457_211.8;279.1937_355.6;321.213_195.8;341.2536_179.8;357.2304_367.6;365.2648_199.8;407.3163_235.8 27 48 1468 1468_CNP0100383 0.005478010136388141 0.9177232601477668 InChI=1S/C25H42O5/c1-18(12-17-25(27)19(2)11-9-14-23(25,4)5)10-8-15-24(6)16-13-21(29-30-24)20(3)22(26)28-7/h20-21,27H,1-2,8-17H2,3-7H3 696.0;942.0;796.0;796.0;696.0;696.0;348.0;448.0;796.0;796.0;954.0;908.0;808.0;796.0;908.0;708.0;796.0;908.0;1044.0;1056.0;696.0;1402.0;1244.0;1056.0;506.0 2 57.0701:[C]([C])([C])[C];59.0489:[C]([C])([C])[O];67.0543:[C]([C][C])[C]=[C];81.0708:[C]([C])C(=[C])[C][C];83.0873:[C]([C])C(=[C])[C][C];85.1021:[C][C][C][C]([C])[C];87.0449:[C]([C])C(=O)O[C];89.0593:[C]([C])C(=O)O[C];95.0857:[C]([C][C])C(=[C])[C][C];109.1004:[C]([C][C][C]([C])[C])[C]=[C];111.0452:[C][C][C]([C]([C])[C]=O)[O];119.0856:[C]1[C][C]C([C])([C])[C]C1=[C];123.1168:[C]1[C][C]C([C])([C])[C]C1=[C];127.0776:[C]([C])C1([C])[C][C][C]OO1;133.0995:[C]1[C][C]C([C])([C])[C]([C])C1=[C];135.1155:[C]1[C][C]C([C])([C])[C]([C])C1=[C];141.0905:[C]1[C][C]([C][C])OOC1([C])[C];249.1457:[C]([C][C]C1([C])[C][C][C]([C]([C])[C]=O)OO1)C(=[C])[C][C];279.1937:[C]([C][C]C1([C])[C][C][C]OO1)C(=[C])[C][C][C](C(=[C])[C][C])[O];321.213:[C]([C][C]C1([C])[C][C][C]([C]([C])[C]=O)OO1)C(=[C])[C][C][C](C(=[C])[C])[O];339.2189:[C]([C][C]C1([C])[C][C][C]([C]([C])C(=O)O[C])OO1)C(=[C])[C][C][C]([C]=[C])[O];341.2536:[C]([C][C]C([C])([C][C][C][C]([C])C(=O)O[C])[O])C(=[C])[C][C][C]([C]([C])[C])[O];349.1891:[C]([C][C]C1([C])[C][C][C]([C]C(=O)O[C])OO1)C(=[C])[C][C][C](C(=[C])[C][C])[O];365.2648:[C]([C][C]C1([C])[C][C][C]([C]([C])C(=O)O[C])OO1)C(=[C])[C][C][C]C([C])([C])[C][C];407.3163:[C]([C][C]C([C])([C][C][C][C]([C])C(=O)O[C])[O])C(=[C])[C][C]C1(C(=[C])[C][C][C]C1([C])[C])[O] 422.303224444 CNP0185522 C25H42O5 57.0701:[C4H8]+H+;59.0489:[C3H5O+H]+H+;67.0543:[C5H8-H]+;81.0708:[C6H10-H]+;83.0873:[C6H10]+H+;85.1021:[C6H12]+H+;87.0449:[C4H7O2]+;89.0593:[C4H7O2+H]+H+;95.0857:[C7H12-H]+;109.1004:[C8H14-H]+;111.0452:[C6H8O2-H]+;119.0856:[C9H13-2H]+;123.1168:[C9H13+H]+H+;127.0776:[C7H12O2-H]+;133.0995:[C10H15-2H]+;135.1155:[C10H15]+;141.0905:[C8H14O2-H]+;249.1457:[C15H23O3-2H]+;279.1937:[C17H27O3]+;321.213:[C19H28O4]+H+;339.2189:[C19H30O5]+H+;341.2536:[C20H34O4+2H]+H+;349.1891:[C20H31O5-2H]+;365.2648:[C22H36O4]+H+;407.3163:[C25H42O4]+H+ UHFFFAOYSA XFDMAFNMQSQGGI 499.1011564868131 57.0701_215.8;59.0489_159.8;67.0543_171.8;81.0708_247.8;83.0873_203.8;85.1021_199.8;87.0449_187.8;89.0593_315.7;95.0857_959.0;109.1004_351.6;111.0452_223.8;119.0856_267.7;123.1168_355.6;127.0776_167.8;133.0995_163.8;135.1155_215.8;141.0905_163.8;249.1457_211.8;279.1937_355.6;321.213_195.8;339.2189_519.5;341.2536_179.8;349.1891_263.7;365.2648_199.8;407.3163_235.8 25 48 1468 1468_CNP0185522 0.006085790045670774 0.9177232601477668 InChI=1S/C25H42O5/c1-18(12-17-25(27)19(2)11-9-14-23(25,4)5)10-8-15-24(6)16-13-21(29-30-24)20(3)22(26)28-7/h10,20-21,27H,2,8-9,11-17H2,1,3-7H3 696.0;942.0;796.0;796.0;696.0;696.0;348.0;448.0;796.0;796.0;954.0;908.0;808.0;796.0;908.0;708.0;796.0;908.0;1044.0;1056.0;696.0;1402.0;1244.0;1056.0;506.0 2 57.0701:[C]([C])([C])[C];59.0489:[C]([C])([C])[O];67.0543:[C]([C][C])[C]=[C];81.0708:[C]([C])=C([C])[C][C];83.0873:[C]([C])=C([C])[C][C];85.1021:[C][C][C][C]([C])[C];87.0449:[C]([C])C(=O)O[C];89.0593:[C]([C])C(=O)O[C];95.0857:[C]([C][C])=C([C])[C][C];109.1004:[C]([C][C][C]([C])[C])[C]=[C];111.0452:[C][C][C]([C]([C])[C]=O)[O];119.0856:[C]1[C][C]C([C])([C])[C]C1=[C];123.1168:[C]1[C][C]C([C])([C])[C]C1=[C];127.0776:[C]([C])C1([C])[C][C][C]OO1;133.0995:[C]1[C][C]C([C])([C])[C]([C])C1=[C];135.1155:[C]1[C][C]C([C])([C])[C]([C])C1=[C];141.0905:[C]1[C][C]([C][C])OOC1([C])[C];249.1457:[C]([C][C]C1([C])[C][C][C]([C]([C])[C]=O)OO1)=C([C])[C][C];279.1937:[C]([C][C]C1([C])[C][C][C]OO1)=C([C])[C][C][C](C(=[C])[C][C])[O];321.213:[C]([C][C]C1([C])[C][C][C]([C]([C])[C]=O)OO1)=C([C])[C][C][C](C(=[C])[C])[O];339.2189:[C]([C][C]C1([C])[C][C][C]([C]([C])C(=O)O[C])OO1)=C([C])[C][C][C]([C]=[C])[O];341.2536:[C]([C][C]C([C])([C][C][C][C]([C])C(=O)O[C])[O])=C([C])[C][C][C]([C]([C])[C])[O];349.1891:[C]([C][C]C1([C])[C][C][C]([C]([C])C(=O)O[C])OO1)=[C][C][C][C](C(=[C])[C][C])[O];365.2648:[C]([C][C]C1([C])[C][C][C]([C]([C])C(=O)O[C])OO1)=C([C])[C][C][C]C([C])([C])[C][C];407.3163:[C]([C][C]C([C])([C][C][C][C]([C])C(=O)O[C])[O])=C([C])[C][C]C1(C(=[C])[C][C][C]C1([C])[C])[O] 422.303224444 CNP0215793 C25H42O5 57.0701:[C4H8]+H+;59.0489:[C3H5O+H]+H+;67.0543:[C5H8-H]+;81.0708:[C6H10-H]+;83.0873:[C6H10]+H+;85.1021:[C6H12]+H+;87.0449:[C4H7O2]+;89.0593:[C4H7O2+H]+H+;95.0857:[C7H12-H]+;109.1004:[C8H14-H]+;111.0452:[C6H8O2-H]+;119.0856:[C9H13-2H]+;123.1168:[C9H13+H]+H+;127.0776:[C7H12O2-H]+;133.0995:[C10H15-2H]+;135.1155:[C10H15]+;141.0905:[C8H14O2-H]+;249.1457:[C15H23O3-2H]+;279.1937:[C17H27O3]+;321.213:[C19H28O4]+H+;339.2189:[C19H30O5]+H+;341.2536:[C20H34O4+2H]+H+;349.1891:[C20H31O5-2H]+;365.2648:[C22H36O4]+H+;407.3163:[C25H42O4]+H+ UHFFFAOYSA RZBOFZRCMWQHOO 499.1011564868131 57.0701_215.8;59.0489_159.8;67.0543_171.8;81.0708_247.8;83.0873_203.8;85.1021_199.8;87.0449_187.8;89.0593_315.7;95.0857_959.0;109.1004_351.6;111.0452_223.8;119.0856_267.7;123.1168_355.6;127.0776_167.8;133.0995_163.8;135.1155_215.8;141.0905_163.8;249.1457_211.8;279.1937_355.6;321.213_195.8;339.2189_519.5;341.2536_179.8;349.1891_263.7;365.2648_199.8;407.3163_235.8 25 48 1468 1468_CNP0215793 0.006360696378752755 0.886025604188663 InChI=1S/C25H42O5/c1-17(14-23(28)29-16-20(15-26)30-19(3)27)11-13-25(6)18(2)9-10-21-22(25)8-7-12-24(21,4)5/h8,17-18,20-21,26H,7,9-16H2,1-6H3 696.0;720.0;1244.0;1856.0;1244.0;960.0;1060.0;708.0;908.0;1244.0;1044.0;696.0;1244.0;696.0;796.0;1244.0;796.0;1056.0;796.0;896.0;908.0;1420.0;1044.0;960.0;1520.0;1244.0;708.0;743.0 2 57.0701:[C]([C])([C])[C];59.0489:[C]([C][O])[C];67.0543:[C]([C])[C]([C])[C];79.0539:[C]([C][C][C])[C][C];81.0708:[C]([C])[C]([C])[C][C];83.0873:[C][C][C][C]([C])[C];85.1021:[C][C][C][C]([C])[C];87.0449:[C]([C])[C]C(=O)[O];89.0593:[C]([C])[C]C(=O)[O];91.0545:[C]=1[C][C][C]([C])[C][C]1;95.0857:[C]([C][C][C]([C])[C])=[C];109.1004:[C]=1[C][C]C([C])([C])[C][C]1;119.0856:[C]1[C][C]([C])[C]([C])C(=[C])[C]1;123.1168:[C]=1[C][C]C([C])([C])[C]([C])[C]1;127.0776:[C][C][C]([C])[C]C(=O)O[C];133.0995:[C]1[C][C]([C])C([C])([C])C(=[C])[C]1;135.1155:[C]=1[C][C]C([C])([C])[C]([C][C])[C]1;141.0905:[C]([C][C]([C])[C]C(=O)[O])[C][C];145.0159:[C]([C][O])([C]O[C]=O)O[C]=O;169.0473:[C]([C])[C]C(=O)O[C][C]OC([C])=O;197.077:[C]([C])([C])[C]C(=O)O[C][C]([C])OC([C])=O;279.1937:[C]1[C][C]([C])C([C])([C][C][C]([C])[C]C(=O)O[C][C][C][O])[C][C]1;321.213:[C]1[C][C]([C])C([C])([C][C][C]([C])[C]C(=O)O[C][C]OC([C])=O)C(=[C])[C]1;339.2189:[C]1[C][C]([C])C([C])([C][C][C]([C])[C]C(=O)O[C][C]([C][O])OC([C])=O)[C][C]1;341.2536:[C]1[C][C]([C])C([C])([C][C][C]([C])[C]C(=O)O[C][C]([C][O])[O])[C][C]1[C]([C])[C];349.1891:[C]=1[C][C]C([C])([C])[C]C1[C]([C])[C][C][C][C]C(=O)O[C][C]([C][O])OC([C])=O;365.2648:[C]=1[C][C]C([C])([C])[C]2[C][C][C]([C])C([C])([C][C][C][C]C(=O)O[C][C]([C][O])[O])C12;407.3163:[C]=1[C][C]C([C])([C])[C]2[C][C][C]([C])C([C])([C][C][C]([C])[C]C(=O)O[C][C]([C][O])O[C][C])C12 422.303224444 CNP0310262 C25H42O5 57.0701:[C4H8]+H+;59.0489:[C3H6O]+H+;67.0543:[C5H9-2H]+;79.0539:[C6H9-2H]+;81.0708:[C6H11-2H]+;83.0873:[C6H11]+;85.1021:[C6H11+H]+H+;87.0449:[C4H6O2]+H+;89.0593:[C4H6O2+2H]+H+;91.0545:[C7H9-2H]+;95.0857:[C7H11]+;109.1004:[C8H12]+H+;119.0856:[C9H13-2H]+;123.1168:[C9H14]+H+;127.0776:[C7H12O2-H]+;133.0995:[C10H15-2H]+;135.1155:[C10H16-H]+;141.0905:[C8H13O2]+;145.0159:[C5H6O5-H]+;169.0473:[C8H11O4-2H]+;197.077:[C10H15O4-2H]+;279.1937:[C17H28O3-H]+;321.213:[C19H28O4]+H+;339.2189:[C19H31O5]+;341.2536:[C20H34O4+2H]+H+;349.1891:[C20H31O5-2H]+;365.2648:[C22H36O4]+H+;407.3163:[C25H42O4]+H+ UHFFFAOYSA TYTJEMTZWMJJCH 481.8624774273301 57.0701_215.8;59.0489_159.8;67.0543_171.8;79.0539_183.8;81.0708_247.8;83.0873_203.8;85.1021_199.8;87.0449_187.8;89.0593_315.7;91.0545_271.7;95.0857_959.0;109.1004_351.6;119.0856_267.7;123.1168_355.6;127.0776_167.8;133.0995_163.8;135.1155_215.8;141.0905_163.8;145.0159_199.8;169.0473_187.8;197.077_271.7;279.1937_355.6;321.213_195.8;339.2189_519.5;341.2536_179.8;349.1891_263.7;365.2648_199.8;407.3163_235.8 28 48 1468 1468_CNP0310262 0.010138385757830845 0.8833613932664894 InChI=1S/C25H42O5/c1-17(14-23(28)30-20(15-26)16-29-19(3)27)11-13-25(6)18(2)9-10-21-22(25)8-7-12-24(21,4)5/h8,17-18,20-21,26H,7,9-16H2,1-6H3 696.0;720.0;1244.0;1856.0;1244.0;960.0;1060.0;708.0;908.0;1244.0;1044.0;696.0;1244.0;696.0;1244.0;796.0;1056.0;796.0;896.0;908.0;1044.0;1044.0;960.0;1520.0;1244.0;708.0;743.0 2 57.0701:[C]([C])([C])[C];59.0489:[C]([C][O])[C];67.0543:[C]([C])[C]([C])[C];79.0539:[C]([C][C][C])[C][C];81.0708:[C]([C])[C]([C])[C][C];83.0873:[C][C][C][C]([C])[C];85.1021:[C][C][C][C]([C])[C];87.0449:[C]([C])[C]C(=O)[O];89.0593:[C]([C])[C]C(=O)[O];91.0545:[C]=1[C][C][C]([C])[C][C]1;95.0857:[C]([C][C][C]([C])[C])=[C];109.1004:[C]=1[C][C]C([C])([C])[C][C]1;119.0856:[C]1[C][C]([C])[C]([C])C(=[C])[C]1;123.1168:[C]=1[C][C]C([C])([C])[C]([C])[C]1;133.0995:[C]1[C][C]([C])C([C])([C])C(=[C])[C]1;135.1155:[C]=1[C][C]C([C])([C])[C]([C][C])[C]1;141.0905:[C]([C][C]([C])[C]C(=O)[O])[C][C];145.0159:[C]([C][O])([C]O[C]=O)O[C]=O;169.0473:[C]([C])[C]C(=O)O[C][C]OC([C])=O;197.077:[C]([C])([C])[C]C(=O)O[C]([C])[C]OC([C])=O;279.1937:[C]1[C][C]([C])C([C])([C][C][C]([C])[C]C(=O)O[C][C][O])C(=[C])[C]1;321.213:[C]1[C][C]([C])C([C])([C][C][C]([C])[C]C(=O)O[C][C]OC([C])=O)C(=[C])[C]1;339.2189:[C]1[C][C]([C])C([C])([C][C][C]([C])[C]C(=O)O[C]([C][O])[C]OC([C])=O)[C][C]1;341.2536:[C]1[C][C]([C])C([C])([C][C][C]([C])[C]C(=O)O[C]([C][O])[C][O])[C][C]1[C]([C])[C];349.1891:[C]=1[C][C]C([C])([C])[C]C1[C]([C])[C][C][C][C]C(=O)O[C]([C][O])[C]OC([C])=O;365.2648:[C]=1[C][C]C([C])([C])[C]2[C][C][C]([C])C([C])([C][C][C][C]C(=O)O[C]([C][O])[C][O])C12;407.3163:[C]=1[C][C]C([C])([C])[C]2[C][C][C]([C])C([C])([C][C][C]([C])[C]C(=O)O[C]([C][O])[C]O[C][C])C12 422.303224444 CNP0240662 C25H42O5 57.0701:[C4H8]+H+;59.0489:[C3H6O]+H+;67.0543:[C5H9-2H]+;79.0539:[C6H9-2H]+;81.0708:[C6H11-2H]+;83.0873:[C6H11]+;85.1021:[C6H11+H]+H+;87.0449:[C4H6O2]+H+;89.0593:[C4H6O2+2H]+H+;91.0545:[C7H9-2H]+;95.0857:[C7H11]+;109.1004:[C8H12]+H+;119.0856:[C9H13-2H]+;123.1168:[C9H14]+H+;133.0995:[C10H15-2H]+;135.1155:[C10H16-H]+;141.0905:[C8H13O2]+;145.0159:[C5H6O5-H]+;169.0473:[C8H11O4-2H]+;197.077:[C10H15O4-2H]+;279.1937:[C17H27O3]+;321.213:[C19H28O4]+H+;339.2189:[C19H31O5]+;341.2536:[C20H34O4+2H]+H+;349.1891:[C20H31O5-2H]+;365.2648:[C22H36O4]+H+;407.3163:[C25H42O4]+H+ UHFFFAOYSA PJOREQSYWOKTEE 480.41355397717416 57.0701_215.8;59.0489_159.8;67.0543_171.8;79.0539_183.8;81.0708_247.8;83.0873_203.8;85.1021_199.8;87.0449_187.8;89.0593_315.7;91.0545_271.7;95.0857_959.0;109.1004_351.6;119.0856_267.7;123.1168_355.6;133.0995_163.8;135.1155_215.8;141.0905_163.8;145.0159_199.8;169.0473_187.8;197.077_271.7;279.1937_355.6;321.213_195.8;339.2189_519.5;341.2536_179.8;349.1891_263.7;365.2648_199.8;407.3163_235.8 27 48 1468 1468_CNP0240662 0.01013089550427784 0.8770875099455796 InChI=1S/C25H42O5/c1-8-21(28-7)19(5)24-25(6,30-24)15-16(2)10-9-11-17(3)23-18(4)12-13-20(29-23)14-22(26)27/h9-11,16,18-21,23-24H,8,12-15H2,1-7H3,(H,26,27) 696.0;696.0;696.0;1056.0;960.0;1056.0;1156.0;708.0;1651.0;696.0;696.0;1256.0;1256.0;1156.0;796.0;1256.0;1056.0;796.0;796.0;696.0;796.0;1056.0;348.0;1144.0;1244.0;1256.0;720.0 2 57.0701:[C][C][C][C];59.0489:[C]([C])O[C];67.0543:[C]=[C][C]=[C][C];79.0539:[C]=[C][C]=C([C])[C];81.0708:[C](=[C][C])[C]([C])[C];83.0873:[C]([C][C][C])[C][C];85.1021:[C]([C][C][C])[C][C];87.0449:[C]([C])[C]C(=O)[O];89.0593:[C]([C])([C][C][O])[O];95.0857:[C](=[C][C]=[C][C])[C][C];109.1004:[C](=[C][C]=[C][C])[C]([C])[C];111.0452:[C]([C][C])[C][C]C(=O)[O];119.0856:[C]=[C][C]=C([C])[C][C]([C])[C];123.1168:[C]=[C][C]=C([C])[C][C]([C])[C];127.0776:[C]([C])([C]O[C])[C]1[C]([C])O1;133.0995:[C]=[C][C]=C([C])[C][C]([C])[C][C];135.1155:[C]=[C][C]=C([C])[C][C]([C])[C][C];141.0529:[C]1[C][C][C]O[C]1[C]C(=O)[O];141.0905:[C]([C])([C]([C])O[C])[C]1[C]([C])O1;209.1173:[C]=[C][C]=[C][C]1[C]([C])[C][C][C]([C]C(=O)[O])O1;249.1457:[C](=[C][C]=C([C])[C]1[C]([C])[C][C][C]([C]C(=O)[O])O1)[C][C];279.1937:[C](=[C][C]=C([C])[C][O])[C]([C])[C]C1([C])[C]([C]([C])[C]([C])O[C])O1;321.213:[C](=[C][C]=C([C])[C]1[C]([C])[C][C][C]([C]C(=O)[O])O1)[C]([C])[C]C2([C])[C]O2;339.2189:[C](=[C][C]=C([C])[C]O[C][C]C(=O)[O])[C]([C])[C]C1([C])[C]([C]([C])[C]O[C])O1;349.1891:[C](=[C][C]=C([C])[C]O[C][C]C(=O)[O])[C]([C])[C]C1([C])[C]([C]([C])[C]([C])O[C])O1;365.2648:[C]([C])[C]([C]([C])[C]1C([C])([C][C]([C])[C]=[C][C]=C([C])[C]O[C]([C])[C][C]=O)O1)O[C];407.3163:[C]([C])[C]([C]([C])[C]1C([C])([C][C]([C])[C]=[C][C]=C([C])[C][C]([C])[C][C][C][C]C(=O)[O])O1)O[C] 422.303224444 CNP0081151 C25H42O5 57.0701:[C4H8]+H+;59.0489:[C3H6O]+H+;67.0543:[C5H6]+H+;79.0539:[C6H7]+;81.0708:[C6H9]+;83.0873:[C6H11]+;85.1021:[C6H11+H]+H+;87.0449:[C4H6O2]+H+;89.0593:[C4H6O2+2H]+H+;95.0857:[C7H10]+H+;109.1004:[C8H12]+H+;111.0452:[C6H9O2-2H]+;119.0856:[C9H13-2H]+;123.1168:[C9H13+H]+H+;127.0776:[C7H12O2-H]+;133.0995:[C10H15-2H]+;135.1155:[C10H15]+;141.0529:[C7H10O3-H]+;141.0905:[C8H14O2-H]+;209.1173:[C12H16O3]+H+;249.1457:[C15H22O3-H]+;279.1937:[C17H27O3]+;321.213:[C19H29O4]+;339.2189:[C19H29O5+H]+H+;349.1891:[C20H31O5-2H]+;365.2648:[C22H34O4+2H]+H+;407.3163:[C25H42O4]+H+ UHFFFAOYSA HRBJWKYIBBNOQT 477.0015205711284 57.0701_215.8;59.0489_159.8;67.0543_171.8;79.0539_183.8;81.0708_247.8;83.0873_203.8;85.1021_199.8;87.0449_187.8;89.0593_315.7;95.0857_959.0;109.1004_351.6;111.0452_223.8;119.0856_267.7;123.1168_355.6;127.0776_167.8;133.0995_163.8;135.1155_215.8;141.0529_231.8;141.0905_163.8;209.1173_167.8;249.1457_211.8;279.1937_355.6;321.213_195.8;339.2189_519.5;349.1891_263.7;365.2648_199.8;407.3163_235.8 27 48 1468 1468_CNP0081151 0.007033395804689442 0.8759733941044824 InChI=1S/C25H42O5/c1-17(14-23(28)30-21(15-26)16-29-20(4)27)10-12-24(5)19(3)11-13-25(6)18(2)8-7-9-22(24)25/h17,19,21-22,26H,2,7-16H2,1,3-6H3 696.0;720.0;796.0;1492.0;1244.0;1044.0;1144.0;708.0;908.0;1244.0;1044.0;696.0;1244.0;696.0;1244.0;796.0;1056.0;796.0;896.0;908.0;1244.0;1244.0;1044.0;1156.0;1244.0;708.0;743.0 2 57.0701:[C][C][C][C];59.0489:[C]([C][O])[C];67.0543:[C]([C][C])[C]=[C];79.0539:C(=[C])([C])[C]([C])[C];81.0708:[C]([C])([C])[C]([C])[C];83.0873:[C]([C])([C])[C]([C])[C];85.1021:[C]([C])([C])[C]([C])[C];87.0449:[C]([C])[C]C(=O)[O];89.0593:[C]([C])[C]C(=O)[O];91.0545:[C]1[C][C][C][C]C1=[C];95.0857:[C]([C])C(=[C])[C]([C])[C];109.1004:[C]1[C][C][C][C]([C])C1=[C];119.0856:[C]1[C][C][C][C]([C][C])C1=[C];123.1168:[C]1[C][C][C]C([C])([C])C1=[C];133.0995:[C]1[C][C][C]([C][C])[C]([C])C1=[C];135.1155:[C]1[C][C][C]C([C])([C][C])C1=[C];141.0905:[C]([C][C]([C])[C]C(=O)[O])[C][C];145.0159:[C]([C][O])([C]O[C]=O)O[C]=O;169.0473:[C]([C])[C]C(=O)O[C][C]OC([C])=O;197.077:[C]([C])([C])[C]C(=O)O[C]([C])[C]OC([C])=O;279.1937:[C]([C][C]([C])[C]C(=O)O[C][C][O])C1([C])[C]([C])[C][C][C]([C])[C]1;321.213:[C]([C][C]([C])[C]C(=O)O[C][C]OC([C])=O)C1([C])[C]([C])[C][C][C]([C])[C]1;339.2189:[C]([C][C][C]C(=O)O[C]([C][O])[C]OC([C])=O)C1([C])[C]([C])[C][C][C]([C])[C]1;341.2536:[C]([C])[C]1C([C])([C][C][C]([C])[C]C(=O)O[C]([C][O])[C][O])[C]([C])[C][C][C]1[C];349.1891:[C]1[C][C][C]([C]([C])[C][C][C][C]C(=O)O[C]([C][O])[C]OC([C])=O)[C]([C])C1=[C];365.2648:[C]1[C][C][C]2C([C])([C][C][C][C]C(=O)O[C]([C][O])[C][O])[C]([C])[C][C]C2([C])C1=[C];407.3163:[C]1[C][C][C]2C([C])([C][C][C]([C])[C]C(=O)O[C]([C][O])[C]O[C][C])[C]([C])[C][C]C2([C])C1=[C] 422.303224444 CNP0434385 C25H42O5 57.0701:[C4H8]+H+;59.0489:[C3H6O]+H+;67.0543:[C5H8-H]+;79.0539:[C6H8-H]+;81.0708:[C6H11-2H]+;83.0873:[C6H11]+;85.1021:[C6H11+H]+H+;87.0449:[C4H6O2]+H+;89.0593:[C4H6O2+2H]+H+;91.0545:[C7H9-2H]+;95.0857:[C7H11]+;109.1004:[C8H12]+H+;119.0856:[C9H13-2H]+;123.1168:[C9H14]+H+;133.0995:[C10H15-2H]+;135.1155:[C10H16-H]+;141.0905:[C8H13O2]+;145.0159:[C5H6O5-H]+;169.0473:[C8H11O4-2H]+;197.077:[C10H15O4-2H]+;279.1937:[C17H29O3-2H]+;321.213:[C19H31O4-2H]+;339.2189:[C19H31O5]+;341.2536:[C20H35O4+H]+H+;349.1891:[C20H31O5-2H]+;365.2648:[C22H36O4]+H+;407.3163:[C25H42O4]+H+ UHFFFAOYSA TYXIQRJMTFXIHP 476.3956118741402 57.0701_215.8;59.0489_159.8;67.0543_171.8;79.0539_183.8;81.0708_247.8;83.0873_203.8;85.1021_199.8;87.0449_187.8;89.0593_315.7;91.0545_271.7;95.0857_959.0;109.1004_351.6;119.0856_267.7;123.1168_355.6;133.0995_163.8;135.1155_215.8;141.0905_163.8;145.0159_199.8;169.0473_187.8;197.077_271.7;279.1937_355.6;321.213_195.8;339.2189_519.5;341.2536_179.8;349.1891_263.7;365.2648_199.8;407.3163_235.8 27 48 1468 1468_CNP0434385 0.009215610609578422 0.86906756443194 InChI=1S/C25H42O5/c1-17(14-23(28)30-16-20(27)15-29-19(3)26)11-13-25(6)18(2)9-10-21-22(25)8-7-12-24(21,4)5/h8,17-18,20-21,27H,7,9-16H2,1-6H3 696.0;720.0;1244.0;1856.0;1244.0;960.0;1060.0;708.0;908.0;1244.0;1044.0;696.0;1244.0;696.0;796.0;1244.0;796.0;1056.0;796.0;908.0;1044.0;1256.0;960.0;1520.0;1244.0;708.0;743.0 2 57.0701:[C]([C])([C])[C];59.0489:[C]([C])([C])[O];67.0543:[C]([C])[C]([C])[C];79.0539:[C]([C][C][C])[C][C];81.0708:[C]([C])[C]([C])[C][C];83.0873:[C][C][C][C]([C])[C];85.1021:[C][C][C][C]([C])[C];87.0449:[C]([C])[C]C(=O)[O];89.0593:[C]([C])[C]C(=O)[O];91.0545:[C]=1[C][C][C]([C])[C][C]1;95.0857:[C]([C][C][C]([C])[C])=[C];109.1004:[C]=1[C][C]C([C])([C])[C][C]1;119.0856:[C]1[C][C]([C])[C]([C])C(=[C])[C]1;123.1168:[C]=1[C][C]C([C])([C])[C]([C])[C]1;127.0776:[C][C][C]([C])[C]C(=O)O[C];133.0995:[C]1[C][C]([C])C([C])([C])C(=[C])[C]1;135.1155:[C]=1[C][C]C([C])([C])[C]([C][C])[C]1;141.0905:[C]([C][C]([C])[C]C(=O)[O])[C][C];145.0159:[C]([C]O[C]=O)([C]O[C]=O)[O];197.077:[C]([C])([C])[C]C(=O)O[C][C][C]OC([C])=O;279.1937:[C]1[C][C]([C])C([C])([C][C][C]([C])[C]C(=O)O[C][C][O])C(=[C])[C]1;321.213:[C]([C])=C1[C][C][C][C]([C])C1([C])[C][C][C]([C])[C]C(=O)O[C][C]([C][O])[O];339.2189:[C]1[C][C]([C])C([C])([C][C][C]([C])[C]C(=O)O[C][C]([C]OC([C])=O)[O])[C][C]1;341.2536:[C]1[C][C]([C])C([C])([C][C][C]([C])[C]C(=O)O[C][C]([C][O])[O])[C][C]1[C]([C])[C];349.1891:[C]=1[C][C]C([C])([C])[C]C1[C]([C])[C][C][C][C]C(=O)O[C][C]([C]OC([C])=O)[O];365.2648:[C]=1[C][C]C([C])([C])[C]2[C][C][C]([C])C([C])([C][C][C][C]C(=O)O[C][C]([C][O])[O])C12;407.3163:[C]=1[C][C]C([C])([C])[C]2[C][C][C]([C])C([C])([C][C][C]([C])[C]C(=O)O[C][C]([C]O[C][C])[O])C12 422.303224444 CNP0317518 C25H42O5 57.0701:[C4H8]+H+;59.0489:[C3H6O]+H+;67.0543:[C5H9-2H]+;79.0539:[C6H9-2H]+;81.0708:[C6H11-2H]+;83.0873:[C6H11]+;85.1021:[C6H11+H]+H+;87.0449:[C4H6O2]+H+;89.0593:[C4H6O2+2H]+H+;91.0545:[C7H9-2H]+;95.0857:[C7H11]+;109.1004:[C8H12]+H+;119.0856:[C9H13-2H]+;123.1168:[C9H14]+H+;127.0776:[C7H12O2-H]+;133.0995:[C10H15-2H]+;135.1155:[C10H16-H]+;141.0905:[C8H13O2]+;145.0159:[C5H6O5-H]+;197.077:[C10H15O4-2H]+;279.1937:[C17H27O3]+;321.213:[C19H31O4-2H]+;339.2189:[C19H31O5]+;341.2536:[C20H34O4+2H]+H+;349.1891:[C20H31O5-2H]+;365.2648:[C22H36O4]+H+;407.3163:[C25H42O4]+H+ UHFFFAOYSA ZDOKOBAWCCHHEY 472.6398962616669 57.0701_215.8;59.0489_159.8;67.0543_171.8;79.0539_183.8;81.0708_247.8;83.0873_203.8;85.1021_199.8;87.0449_187.8;89.0593_315.7;91.0545_271.7;95.0857_959.0;109.1004_351.6;119.0856_267.7;123.1168_355.6;127.0776_167.8;133.0995_163.8;135.1155_215.8;141.0905_163.8;145.0159_199.8;197.077_271.7;279.1937_355.6;321.213_195.8;339.2189_519.5;341.2536_179.8;349.1891_263.7;365.2648_199.8;407.3163_235.8 27 48 1468 1468_CNP0317518 0.01090647607771584 0.8627825734693981 InChI=1S/C25H42O5/c1-17(13-10-16-25(4,5)30-8)11-9-12-18(2)14-15-20-19(3)21(26)23(28-6)24(29-7)22(20)27/h11,14,19-20,22,27H,9-10,12-13,15-16H2,1-8H3 808.0;696.0;796.0;1160.0;796.0;696.0;808.0;696.0;1508.0;796.0;696.0;1156.0;696.0;1308.0;1244.0;796.0;796.0;1308.0;796.0;960.0;808.0;708.0;1044.0;348.0;820.0;796.0;743.0 2 57.0701:[C]([C])([C])[C];59.0489:[C]([C])O[C];67.0543:[C]([C])C([C])=[C];79.0539:[C][C][C]C([C])=[C];81.0708:[C]([C][C])C([C])=[C];83.0873:[C]([C][C])C([C])=[C];85.1021:[C][C][C][C]([C])[C];87.0449:[C](=[C]O[C])O[C];89.0593:[C]([C])([C]O[C])[O];95.0857:[C]([C])=C([C])[C][C][C];109.1004:[C]([C][C]C([C])=[C])=[C][C];111.0452:[C]([C])C([C]=[C]O[C])=O;123.1168:[C]([C][C]C([C])=[C])=C([C])[C];127.0776:[C]([C])([C][C])C([C]O[C])=O;133.0995:[C]([C][C]C([C])=[C][C][C])=[C][C];135.1155:[C]([C][C]C([C])=[C][C])=C([C])[C];141.0529:[C]([C])C(C(=[C]O[C])O[C])=O;141.0905:[C]([C]=[C][C])[C][C]([C]O[C])[O];169.0473:[C]1[C]C(C(=C([C]1[O])O[C])O[C])=O;197.077:[C]([C])[C]1[C]C(C(=C([C]1[O])O[C])O[C])=O;209.1173:[C]([C]=[C][C])[C]1[C]([C])C([C]=C([C]1[O])O[C])=O;249.1457:[C]([C])C([C])=[C][C][C]1[C]([C])C(C(=C([C]1)O[C])O[C])=O;279.1937:[C]([C][C]C([C])=[C][C][C][C](C(=[C]O[C])O[C])[O])=C([C])[C][C];321.213:[C]([C][C]C([C])=[C][C][C]1[C]([C])C(C(=C([C]1[O])O[C])O[C])=O)=C([C])[C];357.2304:[C]([C][C]C([C])=[C][C][C]1[C]([C])C([C]=[C][C]1[O])=O)=C([C])[C][C][C]C([C])([C])O[C];365.2648:[C]([C][C]C([C])=[C][C][C][C](C(=[C]O[C])O[C])[O])=C([C])[C][C][C]C([C])([C])O[C];407.3163:[C]([C][C]C([C])=[C][C][C]1[C]([C])[C]C(=C([C]1[O])O[C])O[C])=C([C])[C][C][C]C([C])([C])O[C] 422.303224444 CNP0197673 C25H42O5 57.0701:[C4H7+H]+H+;59.0489:[C3H6O]+H+;67.0543:[C5H8-H]+;79.0539:[C6H9-2H]+;81.0708:[C6H10-H]+;83.0873:[C6H10]+H+;85.1021:[C6H11+H]+H+;87.0449:[C4H6O2]+H+;89.0593:[C4H6O2+2H]+H+;95.0857:[C7H12-H]+;109.1004:[C8H12]+H+;111.0452:[C6H5O2+H]+H+;123.1168:[C9H14]+H+;127.0776:[C7H10O2]+H+;133.0995:[C10H15-2H]+;135.1155:[C10H16-H]+;141.0529:[C7H10O3-H]+;141.0905:[C8H12O2]+H+;169.0473:[C8H10O4-H]+;197.077:[C10H13O4]+;209.1173:[C12H15O3+H]+H+;249.1457:[C15H21O3]+;279.1937:[C17H27O3]+;321.213:[C19H29O4]+;357.2304:[C23H34O3-H]+;365.2648:[C22H38O4-H]+;407.3163:[C25H42O4]+H+ UHFFFAOYSA CLKKJHWIJFQRRW 469.2218219966551 57.0701_215.8;59.0489_159.8;67.0543_171.8;79.0539_183.8;81.0708_247.8;83.0873_203.8;85.1021_199.8;87.0449_187.8;89.0593_315.7;95.0857_959.0;109.1004_351.6;111.0452_223.8;123.1168_355.6;127.0776_167.8;133.0995_163.8;135.1155_215.8;141.0529_231.8;141.0905_163.8;169.0473_187.8;197.077_271.7;209.1173_167.8;249.1457_211.8;279.1937_355.6;321.213_195.8;357.2304_367.6;365.2648_199.8;407.3163_235.8 27 48 1468 1468_CNP0197673 0.005844120976665442 0.8256435165233541 InChI=1S/C25H42O5/c1-7-23(4,30-22-21(28)20(27)18(26)15-29-22)13-14-25(6)17(3)11-12-24(5)16(2)9-8-10-19(24)25/h7,9,17-22,26-28H,1,8,10-15H2,2-6H3 696.0;796.0;1492.0;808.0;708.0;908.0;1168.0;1244.0;1044.0;696.0;1244.0;1244.0;696.0;1044.0;1244.0;796.0;1244.0;1044.0;908.0;1044.0;1156.0;1244.0;1268.0;1044.0;720.0 2 57.0701:[C][C][C][C];67.0543:[C]([C][C])=[C][C];79.0539:C([C])(=[C])[C]([C])[C];81.0708:[C](=[C])[C]([C])[C][C];83.0873:[C](=[C])[C]([C])[C][C];85.1021:[C](=[C])[C]([C])[C][C];87.0449:[C]([C])[C]([C][O])[O];91.0545:[C]=1[C][C][C][C]([C])[C]1;95.0857:[C]([C])=C([C])[C]([C])[C];109.1004:[C]=1[C][C][C][C]([C])C1[C];111.0452:[C](=[C])[C]([C])O[C]O[C];119.0856:[C]=1[C][C][C]C([C])([C][C])[C]1;123.1168:[C]=1[C][C][C]C([C])([C])C1[C];127.0776:[C](=[C])C([C])([C])O[C]O[C];133.0995:[C]=1[C][C][C]([C]([C])C1[C])[C][C];135.1155:[C]=1[C][C][C]C([C])([C][C])C1[C];141.0529:[C](=[C])[C]([C])O[C]([C][O])O[C];141.0905:[C](=[C])C([C])([C][C])O[C]O[C];197.077:[C](=[C])C([C])([C])O[C]1[C]([C]([C][C]O1)[O])[O];339.2189:[C](=[C])C([C])([C][C]C1([C])[C][C][C][C]([C])[C]1)O[C]2[C]([C]([C]([C]O2)[O])[O])[O];341.2536:[C](=[C])C([C])([C][C]C1([C])[C]([C])[C][C]C2([C])C([C])=[C][C][C][C]21)O[C]O[C][C];349.1891:[C](=[C])C([C])([C][C][C]([C])[C]1[C][C][C]=[C][C]1[C])O[C]2[C]([C]([C]([C]O2)[O])[O])[O];357.2304:[C](=[C])C([C])([C][C]C1([C])[C]([C])[C][C]C2([C])C([C])=[C][C][C][C]21)O[C]([C]([C])[O])[O];365.2648:[C]=1[C][C][C]2C([C])([C][C][C]([C])C2([C])[C][C][C]([C])O[C]([C]([C][O])[O])O[C])C1[C];407.3163:[C](=[C])C([C])([C][C]C1([C])[C]([C])[C][C]C2([C])C([C])=[C][C][C][C]21)O[C][C]([C]([C]([C])[O])[O])[O] 422.3032244439999 CNP0223255 C25H42O5 57.0701:[C4H8]+H+;67.0543:[C5H8-H]+;79.0539:[C6H8-H]+;81.0708:[C6H10-H]+;83.0873:[C6H10]+H+;85.1021:[C6H10+2H]+H+;87.0449:[C4H5O2+H]+H+;91.0545:[C7H9-2H]+;95.0857:[C7H11]+;109.1004:[C8H12]+H+;111.0452:[C6H9O2-2H]+;119.0856:[C9H13-2H]+;123.1168:[C9H14]+H+;127.0776:[C7H11O2]+;133.0995:[C10H15-2H]+;135.1155:[C10H16-H]+;141.0529:[C7H11O3-2H]+;141.0905:[C8H13O2]+;197.077:[C10H15O4-2H]+;339.2189:[C19H31O5]+;341.2536:[C23H34O2-H]+;349.1891:[C20H31O5-2H]+;357.2304:[C23H35O3-2H]+;365.2648:[C22H37O4]+;407.3163:[C25H42O4]+H+ UHFFFAOYSA FGQSTRNINPFKDU 449.0238526549871 57.0701_215.8;67.0543_171.8;79.0539_183.8;81.0708_247.8;83.0873_203.8;85.1021_199.8;87.0449_187.8;91.0545_271.7;95.0857_959.0;109.1004_351.6;111.0452_223.8;119.0856_267.7;123.1168_355.6;127.0776_167.8;133.0995_163.8;135.1155_215.8;141.0529_231.8;141.0905_163.8;197.077_271.7;339.2189_519.5;341.2536_179.8;349.1891_263.7;357.2304_367.6;365.2648_199.8;407.3163_235.8 25 48 1468 1468_CNP0223255 0.006282439466373525 0.8229511793553059 InChI=1S/C25H42O5/c1-10-23(7,28)14-15-24(8)16(2)19(29-17(3)26)20(30-18(4)27)21-22(5,6)12-11-13-25(21,24)9/h10,16,19-21,28H,1,11-15H2,2-9H3 696.0;796.0;696.0;696.0;708.0;908.0;708.0;796.0;1244.0;696.0;1144.0;708.0;1592.0;1044.0;1256.0;743.0;796.0;1044.0;1156.0;1044.0;1244.0;1244.0;808.0 2 57.0701:[C]([C])([C])[C];59.0489:[C]([C])([C])[O];67.0543:[C](=[C])[C]([C])[C];79.0539:[C](=[C])[C]([C])[C][C];81.0708:[C](=[C])[C]([C])[C][C];83.0873:[C]([C][C])[C]([C])[C];85.1021:[C]([C][C])[C]([C])[C];87.0449:C([C])(=O)O[C][C];95.0857:[C]([C][C])C([C])([C])[C];109.1004:[C]1[C][C][C]([C])[C][C]1[C];111.0452:[C]([C])[C][C]OC([C])=O;123.1168:[C]1[C][C][C]([C])[C]C1([C])[C];127.0776:[C]([C])([C]OC([C])=O)[C][C];135.1155:[C](=[C])[C]([C])[C][C][C]([C])[C][C];141.0905:[C]([C])([C]OC([C])=O)[C]([C])[C];197.077:[C]([C])([C]([C]OC([C])=O)OC([C])=O)[C][C];209.1173:[C](=[C])C([C])([C][C][C]([C])[C][C]OC([C])=O)[O];279.1937:[C]1[C][C]C2([C])[C]([C]([C]([C]([C])[C]2[C])[O])OC([C])=O)C1([C])[C];321.213:[C]1[C][C]C2([C])[C]([C]([C]([C]C2([C])[C])OC([C])=O)OC([C])=O)C1([C])[C];339.2189:[C](=[C])C([C])([C][C]C1([C])[C]([C])[C]([C]([C][C]1[C])OC([C])=O)OC([C])=O)[O];349.1891:[C](=[C])C([C])([C][C]C1([C])[C][C]([C]([C]C1([C])[C][C])OC([C])=O)OC([C])=O)[O];365.2648:[C](=[C])C([C])([C][C]C1([C])[C][C]([C]([C]2C([C])([C])[C][C][C]C21[C])OC([C])=O)[O])[O];407.3163:[C](=[C])C([C])([C][C]C1([C])[C]([C])[C]([C]([C]2C([C])([C])[C][C][C]C21[C])OC([C])=O)O[C][C])[O] 422.303224444 CNP0085776 C25H42O5 57.0701:[C4H8]+H+;59.0489:[C3H6O]+H+;67.0543:[C5H7]+;79.0539:[C6H9-2H]+;81.0708:[C6H9]+;83.0873:[C6H12-H]+;85.1021:[C6H12]+H+;87.0449:[C4H5O2+H]+H+;95.0857:[C7H13-2H]+;109.1004:[C8H13]+;111.0452:[C6H9O2-2H]+;123.1168:[C9H16-H]+;127.0776:[C7H11O2]+;135.1155:[C10H16-H]+;141.0905:[C8H13O2]+;197.077:[C10H15O4-2H]+;209.1173:[C12H19O3-2H]+;279.1937:[C17H28O3-H]+;321.213:[C19H30O4-H]+;339.2189:[C19H30O5]+H+;349.1891:[C20H31O5-2H]+;365.2648:[C22H36O4]+H+;407.3163:[C25H42O4]+H+ UHFFFAOYSA KSKDLJICCOWTFY 447.559632826878 57.0701_215.8;59.0489_159.8;67.0543_171.8;79.0539_183.8;81.0708_247.8;83.0873_203.8;85.1021_199.8;87.0449_187.8;95.0857_959.0;109.1004_351.6;111.0452_223.8;123.1168_355.6;127.0776_167.8;135.1155_215.8;141.0905_163.8;197.077_271.7;209.1173_167.8;279.1937_355.6;321.213_195.8;339.2189_519.5;349.1891_263.7;365.2648_199.8;407.3163_235.8 23 48 1468 1468_CNP0085776 0.006973952571112628 0.8171826467123587 InChI=1S/C25H42O5/c1-14(5-8-20(27)30-4)16-6-7-17-21-18(10-12-24(16,17)2)25(3)11-9-15(26)13-19(25)22(28)23(21)29/h14-19,21-23,26,28-29H,5-13H2,1-4H3 696.0;696.0;1244.0;1244.0;1044.0;1044.0;1144.0;348.0;448.0;1044.0;1044.0;1244.0;1044.0;796.0;1244.0;1044.0;796.0;1244.0;1244.0;796.0;1492.0;1492.0;1256.0;696.0;743.0 2 57.0701:[C][C][C][C];59.0489:[C]([C])([C])[O];67.0543:[C][C][C][C][C];79.0539:[C]1[C][C][C]([C])[C]1;81.0708:[C]1[C][C][C]([C])[C]1;83.0873:[C][C][C][C]([C])[C];85.1021:[C][C][C][C]([C])[C];87.0449:[C]([C])C(=O)O[C];89.0593:[C]([C])C(=O)O[C];95.0857:[C]1[C][C]C([C])([C])[C]1;109.1004:[C]1[C][C]([C][C])[C]([C])[C]1;111.0452:[C]([C][C][C])C(=O)O[C];123.1168:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;127.0776:[C]([C][C]([C])[C])C(=O)O[C];133.0995:[C]1[C][C]C2([C])[C][C][C][C][C]12;135.1155:[C]1[C][C]C2([C])[C][C][C][C][C]12;141.0905:[C]([C][C]([C])[C][C])C(=O)O[C];209.1173:[C]1[C][C]([C][C]2[C]([C]([C][C]([C][C])[C]12)[O])[O])[O];249.1457:[C]1[C][C]([C][C]2[C]([C]([C]3[C][C][C][C][C]3C12[C])[O])[O])[O];279.1937:[C]1[C][C]([C][C]2[C]([C]([C]3[C]([C])[C]([C])[C][C][C]3C12[C])[O])[O])[O];321.213:[C]([C][C]([C])[C]C1([C])[C][C][C]2[C]([C]1)[C]([C]([C][C]2[C])[O])[O])C(=O)O[C];339.2189:[C]1[C][C]([C]([C])[C][C]C(=O)O[C])[C]([C])[C]1[C][C]([C]([C][C][C]([C])[O])[O])[O];357.2304:[C]1[C][C]([C]([C])[C][C]C(=O)O[C])C2([C])[C][C][C]3[C]([C]12)[C]([C][C]([C])C3([C])[C])[O];365.2648:[C]1[C][C]([C]([C])[C][C]C(=O)O[C])C2([C])[C][C][C]3[C]([C]12)[C]([C]([C]C3([C])[C])[O])[O];407.3163:[C]1[C][C]([C]([C])[C][C][C]O[C])C2([C])[C][C][C]3[C]([C]12)[C]([C]([C]4[C][C]([C][C]C34[C])[O])[O])[O] 422.303224444 CNP0188339 C25H42O5 57.0701:[C4H8]+H+;59.0489:[C3H6O]+H+;67.0543:[C5H9-2H]+;79.0539:[C6H9-2H]+;81.0708:[C6H9]+;83.0873:[C6H11]+;85.1021:[C6H11+H]+H+;87.0449:[C4H7O2]+;89.0593:[C4H7O2+H]+H+;95.0857:[C7H11]+;109.1004:[C8H13]+;111.0452:[C6H9O2-2H]+;123.1168:[C9H15]+;127.0776:[C7H12O2-H]+;133.0995:[C10H15-2H]+;135.1155:[C10H15]+;141.0905:[C8H14O2-H]+;209.1173:[C12H19O3-2H]+;249.1457:[C15H23O3-2H]+;279.1937:[C17H28O3-H]+;321.213:[C19H30O4-H]+;339.2189:[C19H32O5-H]+;357.2304:[C23H35O3-2H]+;365.2648:[C22H36O4]+H+;407.3163:[C25H42O4]+H+ UHFFFAOYSA ZODJZVRYUQWYON 444.4224329341093 57.0701_215.8;59.0489_159.8;67.0543_171.8;79.0539_183.8;81.0708_247.8;83.0873_203.8;85.1021_199.8;87.0449_187.8;89.0593_315.7;95.0857_959.0;109.1004_351.6;111.0452_223.8;123.1168_355.6;127.0776_167.8;133.0995_163.8;135.1155_215.8;141.0905_163.8;209.1173_167.8;249.1457_211.8;279.1937_355.6;321.213_195.8;339.2189_519.5;357.2304_367.6;365.2648_199.8;407.3163_235.8 25 48 1468 1468_CNP0188339 0.006176364691920925 0.8161204392048138 InChI=1S/C26H38N4O/c1-17(2)23-14-20(15-26-28-24-7-5-6-8-25(24)29-26)18(3)13-21(23)16-27-22-9-11-30(12-10-22)19(4)31/h5-8,13,17,20-23,27H,9-12,14-16H2,1-4H3,(H,28,29) 696.0;1058.0;1044.0;1001.0;2122.0;1244.0;1044.0;1201.0;1001.0;1101.0;653.0;2122.0;1201.0;1044.0;1158.0;743.0;1001.0;653.0;2122.0;796.0;2122.0;305.0;1201.0;1731.0 2 57.0701:[C]([C])([C])[C];67.0543:[C]([C])=[C][C][C];79.0539:C([C])(=[C])[C]([C])[C];81.0708:C([C])(=[C])[C]([C])[C];83.0873:[C]([C])([C])[C][C][C];85.1021:[C]([C])([C])[C][C][C];91.0545:C([C])(=[C])[C]([C])[C][c];95.0857:[C]([C])([C])[C]([C])[C][C];109.1004:[C]([C])([C])[C][C][C]=[C][C];111.0452:[C]([C][C][N])[N]C([C])=O;123.1168:[C]([C])([C])[C][C]([C]=[C][C])[C];127.0776:[C]1[C][C]([C][C]N1[C]=O)[N];133.0995:[c]1[c][c][c]c([c]1)n[c][C][C];135.1155:[C]([C])([C])[C]1[C][C]C([C])=[C][C]1;141.0529:[c]1[c][c]c([c][c]1)n[c][C][C][C];141.0905:[C]1[C][C]([C][C]N1C([C])=O)[N];209.1173:[c]1[c][c]c2c([c]1)nc([C][C]C([C])=[C][C][C])n2;279.1937:[c]1[c][c]c([c][c]1)n[c][C][C]2[C][C]([C]([C])[C])[C]([C]=C2[C])[C][N];321.213:[c]1[c][c]c2c([c]1)nc([C][C]3[C][C][C]([C]=C3[C])[C][N][C]([C][C])[C][C])n2;339.2189:[c]1[c][c]c2c([c]1)nc([C][C][C][C][C][C][N][C]3[C][C]N([C][C]3)C([C])=O)n2;341.2536:[c]1[c][c][c]c([c]1)n[c][C][C]C([C])=[C][C][C][N][C]2[C][C]N([C][C]2)C([C])=O;349.1891:[c]1[c][c]c2c([c]1)nc([C][C]3[C][C][C]([C]=C3[C])[C][N][C][C][C][N]C([C])=O)n2;365.2648:[c]1[c][c]c2c([c]1)nc([C][C]3[C][C]([C][C])[C]([C]=C3[C])[C][N][C]4[C][C][N][C][C]4)n2;407.3163:[c]1[c][c]c2c([c]1)nc([C][C]3[C][C]([C]([C])[C])[C]([C]=C3[C])[C][N][C]4[C][C]N([C][C]4)[C][C])n2 422.304561836 CNP0127627 C26H38N4O 57.0701:[C4H8]+H+;67.0543:[C5H7]+;79.0539:[C6H9-2H]+;81.0708:[C6H9]+;83.0873:[C6H11]+;85.1021:[C6H11+H]+H+;91.0545:[C7H9-2H]+;95.0857:[C7H13-2H]+;109.1004:[C8H13]+;111.0452:[C5H9N2O-2H]+;123.1168:[C9H15]+;127.0776:[C6H10N2O]+H+;133.0995:[C9H8N+2H]+H+;135.1155:[C10H16-H]+;141.0529:[C10H9N-2H]+;141.0905:[C7H13N2O]+;209.1173:[C14H15N2-2H]+;279.1937:[C19H25N2-2H]+;321.213:[C21H28N3-H]+;339.2189:[C20H27N4O]+;341.2536:[C21H28N3O+2H]+H+;349.1891:[C21H27N4O-2H]+;365.2648:[C23H32N4]+H+;407.3163:[C26H38N4]+H+ UHFFFAOYSA FHDZKMSVUNEOGP 443.844754435082 57.0701_215.8;67.0543_171.8;79.0539_183.8;81.0708_247.8;83.0873_203.8;85.1021_199.8;91.0545_271.7;95.0857_959.0;109.1004_351.6;111.0452_223.8;123.1168_355.6;127.0776_167.8;133.0995_163.8;135.1155_215.8;141.0529_231.8;141.0905_163.8;209.1173_167.8;279.1937_355.6;321.213_195.8;339.2189_519.5;341.2536_179.8;349.1891_263.7;365.2648_199.8;407.3163_235.8 24 48 1468 1468_CNP0127627 0.00513996571102096 0.8041500794119032 InChI=1S/C23H39N3O4/c1-16-21(28)14-20(26-12-11-24-15-26)23(25-16)18-9-7-17(8-10-18)5-3-2-4-6-19(27)13-22(29)30/h11-12,15-21,23,25,27-28H,2-10,13-14H2,1H3,(H,29,30)/p+1 696.0;1349.0;653.0;1979.0;696.0;1244.0;796.0;696.0;896.0;1256.0;808.0;1191.0;653.0;796.0;796.0;908.0;743.0;796.0;708.0;1201.0;708.0;1158.0 2 57.0701:[C][C][C][C];59.0489:[C]([C])[C][O];67.0543:[C]([C])[C]([C])[C];81.0708:[C]1[C][C][C][C][C]1;83.0873:[C]1[C][C][C][C][C]1;85.1021:[C]1[C][C][C][C][C]1;87.0449:[C]([C])[C]C(=O)[O];89.0593:[C]([C])([C][C][O])[O];95.0857:[C]1[C][C]([C])[C][C][C]1;109.1004:[C]([C])[C]1[C][C][C][C][C]1;111.0452:[C]([C])[C][C][C]C(=O)[O];123.1168:[C]([C])[C][C]1[C][C][C][C][C]1;127.0776:[C][C][C][C][C][C]C(=O)[O];135.1155:[C]([C])[C][C]1[C][C][C]([C][C]1)[C];141.0905:[C]([C][C][C][C][C]C(=O)[O])[C];279.1937:[C]([C][C][C][C]([C]C(=O)[O])[O])[C][C]1[C][C][C]([C][C]1)[C][C][C];321.213:[C]([C][C][C][C]([C]C(=O)[O])[O])[C][C][C][C][C]([C])[C][C]n1[c][c][n+][c]1;339.2189:[C]([C][C][C][C]([C]C(=O)[O])[O])[C][C]1[C][C][C]([C][C]1)[C]([C]([C][C][O])[n])[N];341.2536:[C]([C][C][C][C]([C]C(=O)[O])[O])[C][C]1[C][C][C]([C][C]1)[C][N][C]([C])[C]([C])[O];357.2304:[C]([C][C][C][C][C]C(=O)[O])[C][C]1[C][C][C]([C][C]1)[C]([C]n2[c][c][n+][c]2)[N][C][C];365.2648:[C]([C][C][C][C]([C]C(=O)[O])[O])[C][C]1[C][C][C]([C][C]1)[C]([C]([C])n2[c][c][n+][c]2)[N];407.3163:[C]([C][C][C][C]([C][C][O])[O])[C][C]1[C][C][C]([C][C]1)[C]2[C]([C][C]([C]([C])[N]2)[O])n3[c][c][n+][c]3 422.30133318009 CNP0089121 C23H40N3O4+ 57.0701:[C4H8]+H+;59.0489:[C3H6O]+H+;67.0543:[C5H9-2H]+;81.0708:[C6H10-H]+;83.0873:[C6H10]+H+;85.1021:[C6H10+2H]+H+;87.0449:[C4H5O2+H]+H+;89.0593:[C4H7O2+H]+H+;95.0857:[C7H12-H]+;109.1004:[C8H14-H]+;111.0452:[C6H9O2-2H]+;123.1168:[C9H16-H]+;127.0776:[C7H11O2]+;135.1155:[C10H17-2H]+;141.0905:[C8H13O2]+;279.1937:[C17H29O3-2H]+;321.213:[C18H29N2O3]+;339.2189:[C18H32N2O4-H]+;341.2536:[C19H35NO4]+;357.2304:[C21H33N3O2-2H]+;365.2648:[C20H34N3O3]+H+;407.3163:[C23H40N3O3]+H+ UHFFFAOYSA HPGYBTUKPJUAES 437.3347086776682 57.0701_215.8;59.0489_159.8;67.0543_171.8;81.0708_247.8;83.0873_203.8;85.1021_199.8;87.0449_187.8;89.0593_315.7;95.0857_959.0;109.1004_351.6;111.0452_223.8;123.1168_355.6;127.0776_167.8;135.1155_215.8;141.0905_163.8;279.1937_355.6;321.213_195.8;339.2189_519.5;341.2536_179.8;357.2304_367.6;365.2648_199.8;407.3163_235.8 22 48 1468 1468_CNP0089121 0.0051328346403443055 0.8007970582762751 InChI=1S/C25H42O5/c1-14(5-8-22(29)30-4)23-20(27)12-19-17-7-6-15-11-16(26)9-10-24(15,2)18(17)13-21(28)25(19,23)3/h14-21,23,26-28H,5-13H2,1-4H3 696.0;1592.0;696.0;1492.0;1244.0;1492.0;1392.0;1592.0;1256.0;348.0;448.0;696.0;1056.0;1056.0;1244.0;743.0;1056.0;796.0;1492.0;1244.0;1044.0;1156.0;1156.0;1044.0 2 57.0701:[C][C][C][C];59.0489:[C]([C])([C])[O];67.0543:[C][C][C]([C])[C];81.0708:[C][C][C][C]([C])[C];83.0873:[C][C][C][C]([C])[C];85.1021:[C][C][C][C]([C])[C];87.0449:[C]([C])C(=O)O[C];89.0593:[C]([C])C(=O)O[C];95.0857:[C]1[C][C][C][C][C]1[C];109.1004:[C]1[C][C][C][C]([C])[C]1[C];111.0452:[C]([C][C][C])C(=O)O[C];123.1168:[C][C][C]1[C][C][C][C][C]1[C];127.0776:[C]([C][C]([C])[C])C(=O)O[C];135.1155:[C]1[C][C]([C])C([C])([C])[C]([C])[C]1;141.0529:[C]([C][C][C][C][O])C(=O)O[C];141.0905:[C]1[C][C]([C]C1([C])[C]([C])[O])[O];209.1173:[C]([C][C]([C])[C]1[C]([C][C]C1([C])[C][O])[O])[C]=O;249.1457:[C]([C][C]([C])[C]1[C]([C][C]2[C][C][C][C](C21[C])[O])[O])[C]=O;279.1937:[C]1[C][C]([C][C]C1([C])[C]2[C][C](C3([C])[C]([C][C]([C]3)[O])[C]2)[O])[O];321.213:[C]([C][C]([C])[C]1[C]([C][C]2[C]([C])[C]([C][C](C21[C])[O])[C][C])[O])C(=O)O[C];339.2189:[C]([C][C][C][C][O])[C][C]1[C][C]([C]([C]([C])[C][C]C(=O)O[C])C1([C])[C][O])[O];357.2304:[C]1[C][C]([C])C([C])([C])[C]2[C][C](C3([C])[C]([C][C][C]3[C]([C])[C][C]C(=O)O[C])[C]12)[O];365.2648:[C]1[C][C]C([C])([C])[C]2[C][C](C3([C])[C]([C][C]([C]3[C]([C])[C][C]C(=O)O[C])[O])[C]12)[O];407.3163:[C]1[C][C]2[C][C]([C][C]C2([C])[C]3[C][C](C4([C])[C]([C][C]([C]4[C]([C])[C][C][C]O[C])[O])[C]13)[O])[O] 422.303224444 CNP0127328 C25H42O5 57.0701:[C4H8]+H+;59.0489:[C3H6O]+H+;67.0543:[C5H9-2H]+;81.0708:[C6H10-H]+;83.0873:[C6H10]+H+;85.1021:[C6H10+2H]+H+;87.0449:[C4H7O2]+;89.0593:[C4H7O2+H]+H+;95.0857:[C7H10]+H+;109.1004:[C8H12]+H+;111.0452:[C6H9O2-2H]+;123.1168:[C9H14]+H+;127.0776:[C7H12O2-H]+;135.1155:[C10H16-H]+;141.0529:[C7H11O3-2H]+;141.0905:[C8H13O2]+;209.1173:[C12H18O3-H]+;249.1457:[C15H22O3-H]+;279.1937:[C17H27O3]+;321.213:[C19H31O4-2H]+;339.2189:[C19H32O5-H]+;357.2304:[C23H35O3-2H]+;365.2648:[C22H36O4]+H+;407.3163:[C25H42O4]+H+ UHFFFAOYSA KMZOVYXDQXJEON 435.5111777733221 57.0701_215.8;59.0489_159.8;67.0543_171.8;81.0708_247.8;83.0873_203.8;85.1021_199.8;87.0449_187.8;89.0593_315.7;95.0857_959.0;109.1004_351.6;111.0452_223.8;123.1168_355.6;127.0776_167.8;135.1155_215.8;141.0529_231.8;141.0905_163.8;209.1173_167.8;249.1457_211.8;279.1937_355.6;321.213_195.8;339.2189_519.5;357.2304_367.6;365.2648_199.8;407.3163_235.8 24 48 1468 1468_CNP0127328 0.0060068912894494335 0.7744484579869874 InChI=1S/C25H42O5/c1-8-17(3)22(28)30-20-15-18(4)23(5,13-11-16(2)14-21(26)27)19-10-9-12-24(6,29)25(19,20)7/h8,16,18-20,29H,9-15H2,1-7H3,(H,26,27) 448.0;1044.0;696.0;1044.0;460.0;1103.0;1244.0;1044.0;1144.0;348.0;448.0;696.0;1244.0;1056.0;796.0;743.0;1144.0;696.0;796.0;1408.0;796.0 2 57.0701:[C]([C])=[C][C];59.0489:[C]([C])([C])[O];67.0543:[C]([C])=C([C])[C];81.0708:[C]([C])([C])[C]([C])[C];83.0873:[C]([C])([C])[C]([C])[C];85.1021:[C]([C])([C])[C]([C])[C];87.0449:[C]([C])[C]C(=O)[O];89.0593:[C]([C])[C]C(=O)[O];95.0857:[C]([C])[C]([C])[C]([C])[C];109.1004:[C]1[C][C][C]([C])[C]([C])[C]1;111.0452:[C]([C])=C([C])C(=O)O[C];123.1168:[C]([C][C]([C])[C])[C]([C])[C][C];127.0776:[C]([C])=C([C])C(=O)O[C][C];141.0905:[C]([C][C]([C])[C]C(=O)[O])[C][C];209.1173:[C]1[C][C]C([C])(C([C])([C]1)[C]OC([C][C])=O)[O];279.1937:[C]([C])=C([C])C(=O)O[C]([C][C][C])C1([C])[C][C][C][C]C1([C])[O];321.213:[C]([C][C]([C])[C]C(=O)[O])C1([C])[C]([C])[C][C]([C]([C])[C]1)OC(C([C])=[C])=O;339.2189:[C]([C][C]([C])[C]C(=O)[O])C1([C])[C]([C])[C][C](C([C])([C]1[C])[C]([C])[O])O[C]=O;341.2536:[C]1[C][C]C([C])(C2([C])[C]1C([C])([C][C][C]([C])[C]C(=O)[O])[C]([C])[C][C]2[O])[O];365.2648:[C]([C])=C([C])C(=O)O[C]1[C][C]([C])C([C])([C][C][C]([C])[C]C(=O)[O])[C]([C][C])[C]1[C];407.3163:[C]([C])=C([C])C(=O)O[C]1[C][C]([C])C([C])([C][C][C]([C])[C][C][O])[C]2[C][C][C]C([C])(C21[C])[O] 422.303224444 CNP0267108 C25H42O5 57.0701:[C4H7+H]+H+;59.0489:[C3H6O]+H+;67.0543:[C5H7]+;81.0708:[C6H11-2H]+;83.0873:[C6H11]+;85.1021:[C6H11+H]+H+;87.0449:[C4H7O2]+;89.0593:[C4H7O2+H]+H+;95.0857:[C7H13-2H]+;109.1004:[C8H12]+H+;111.0452:[C6H8O2-H]+;123.1168:[C9H16-H]+;127.0776:[C7H10O2]+H+;141.0905:[C8H14O2-H]+;209.1173:[C12H18O3-H]+;279.1937:[C17H28O3-H]+;321.213:[C19H29O4]+;339.2189:[C19H31O5]+;341.2536:[C20H35O4+H]+H+;365.2648:[C22H36O4]+H+;407.3163:[C25H42O4]+H+ UHFFFAOYSA MQPZZRJJCAGMTC 421.1815672608078 57.0701_215.8;59.0489_159.8;67.0543_171.8;81.0708_247.8;83.0873_203.8;85.1021_199.8;87.0449_187.8;89.0593_315.7;95.0857_959.0;109.1004_351.6;111.0452_223.8;123.1168_355.6;127.0776_167.8;141.0905_163.8;209.1173_167.8;279.1937_355.6;321.213_195.8;339.2189_519.5;341.2536_179.8;365.2648_199.8;407.3163_235.8 21 48 1468 1468_CNP0267108 0.0070129804236191496 0.756273767279721 InChI=1S/C25H42O5/c1-17(2)14-22(28)30-16-23(4)11-7-12-24(5)19(23)10-13-25(6,29)20(24)9-8-18(3)15-21(26)27/h14,18-20,29H,7-13,15-16H2,1-6H3,(H,26,27) 448.0;1244.0;696.0;1044.0;460.0;896.0;1244.0;1044.0;1144.0;348.0;448.0;696.0;1492.0;1044.0;1244.0;743.0;1044.0;796.0;1244.0;696.0;796.0 2 57.0701:C([C])([C])=[C];59.0489:[C]([C])([C])[O];67.0543:[C][C][C]([C])[C];81.0708:[C]([C][C]([C])[C])[C];83.0873:[C]([C][C]([C])[C])[C];85.1021:[C]([C][C]([C])[C])[C];87.0449:[C]([C])[C]C(=O)[O];89.0593:[C]([C])[C]C(=O)[O];95.0857:[C]([C])[C]([C])[C][C][C];109.1004:[C]1[C][C][C]([C])[C][C]1[C];111.0452:[C]([C][C][C]C(=O)[O])[C];123.1168:[C]1[C][C][C]([C])[C]([C])[C]1[C];127.0776:[C]([C][C]([C])[C]C(=O)[O])[C];135.1155:[C]1[C][C][C]([C])[C]([C][C])[C]1[C];141.0905:C([C])([C])=[C]C(=O)O[C][C][C];279.1937:[C]([C])[C]1C2([C])[C][C][C]C([C])([C]O[C]=O)[C]2[C][C]C1([C])[O];321.213:[C]([C][C]([C])[C]C(=O)[O])[C]C1([C])[C][C][C]C([C])([C]O[C]=O)[C]1[C][C];339.2189:[C]([C][C]([C])[C]C(=O)[O])[C]1[C]([C])[C]([C][C]C1([C])[O])C([C])([C])[C]O[C]=O;341.2536:[C]([C][C]([C])[C]C(=O)[O])[C]1C2([C])[C][C][C]C([C])([C][O])[C]2[C][C]C1([C])[O];365.2648:[C]([C][C]([C])[C]C(=O)[O])[C]C1([C])[C][C][C]C([C])([C]OC([C]=C([C])[C])=O)[C]1[C];407.3163:[C]([C][C]([C])[C][C][O])[C]1C2([C])[C][C][C]C([C])([C]OC([C]=C([C])[C])=O)[C]2[C][C]C1([C])[O] 422.303224444 CNP0293742 C25H42O5 57.0701:[C4H7+H]+H+;59.0489:[C3H6O]+H+;67.0543:[C5H9-2H]+;81.0708:[C6H11-2H]+;83.0873:[C6H11]+;85.1021:[C6H11+H]+H+;87.0449:[C4H7O2]+;89.0593:[C4H7O2+H]+H+;95.0857:[C7H12-H]+;109.1004:[C8H13]+;111.0452:[C6H9O2-2H]+;123.1168:[C9H15]+;127.0776:[C7H12O2-H]+;135.1155:[C10H17-2H]+;141.0905:[C8H12O2]+H+;279.1937:[C17H28O3-H]+;321.213:[C19H31O4-2H]+;339.2189:[C19H31O5]+;341.2536:[C20H35O4+H]+H+;365.2648:[C22H36O4]+H+;407.3163:[C25H42O4]+H+ UHFFFAOYSA ZQCLFYPJCVYMSK 411.29731397368266 57.0701_215.8;59.0489_159.8;67.0543_171.8;81.0708_247.8;83.0873_203.8;85.1021_199.8;87.0449_187.8;89.0593_315.7;95.0857_959.0;109.1004_351.6;111.0452_223.8;123.1168_355.6;127.0776_167.8;135.1155_215.8;141.0905_163.8;279.1937_355.6;321.213_195.8;339.2189_519.5;341.2536_179.8;365.2648_199.8;407.3163_235.8 21 48 1468 1468_CNP0293742 0.0064045623596712285 0.756273767279721 InChI=1S/C25H42O5/c1-7-18(3)22(28)30-16-23(4)12-8-13-24(5)19(23)11-14-25(6,29)20(24)10-9-17(2)15-21(26)27/h7,17,19-20,29H,8-16H2,1-6H3,(H,26,27) 448.0;1244.0;696.0;1044.0;460.0;896.0;1244.0;1044.0;1144.0;348.0;448.0;696.0;1492.0;1044.0;1244.0;743.0;1044.0;796.0;1244.0;696.0;796.0 2 57.0701:[C]([C])=[C][C];59.0489:[C]([C])([C])[O];67.0543:[C][C][C]([C])[C];81.0708:[C]([C][C]([C])[C])[C];83.0873:[C]([C][C]([C])[C])[C];85.1021:[C]([C][C]([C])[C])[C];87.0449:[C]([C])[C]C(=O)[O];89.0593:[C]([C])[C]C(=O)[O];95.0857:[C]([C])[C]([C])[C][C][C];109.1004:[C]1[C][C][C]([C])[C][C]1[C];111.0452:[C]([C][C][C]C(=O)[O])[C];123.1168:[C]1[C][C][C]([C])[C]([C])[C]1[C];127.0776:[C]([C][C]([C])[C]C(=O)[O])[C];135.1155:[C]1[C][C][C]([C])[C]([C][C])[C]1[C];141.0905:[C]([C])=C([C])C(=O)O[C][C][C];279.1937:[C]([C])[C]1C2([C])[C][C][C]C([C])([C]O[C]=O)[C]2[C][C]C1([C])[O];321.213:[C]([C][C]([C])[C]C(=O)[O])[C]C1([C])[C][C][C]C([C])([C]O[C]=O)[C]1[C][C];339.2189:[C]([C][C]([C])[C]C(=O)[O])[C]1[C]([C])[C]([C][C]C1([C])[O])C([C])([C])[C]O[C]=O;341.2536:[C]([C][C]([C])[C]C(=O)[O])[C]1C2([C])[C][C][C]C([C])([C][O])[C]2[C][C]C1([C])[O];365.2648:[C]([C])=C([C])C(=O)O[C]C1([C])[C][C][C]C([C])([C]1[C])[C][C][C][C]([C])[C]C(=O)[O];407.3163:[C]([C])=C([C])C(=O)O[C]C1([C])[C][C][C]C2([C])[C]1[C][C]C([C])([C]2[C][C][C]([C])[C][C][O])[O] 422.303224444 CNP0315745 C25H42O5 57.0701:[C4H7+H]+H+;59.0489:[C3H6O]+H+;67.0543:[C5H9-2H]+;81.0708:[C6H11-2H]+;83.0873:[C6H11]+;85.1021:[C6H11+H]+H+;87.0449:[C4H7O2]+;89.0593:[C4H7O2+H]+H+;95.0857:[C7H12-H]+;109.1004:[C8H13]+;111.0452:[C6H9O2-2H]+;123.1168:[C9H15]+;127.0776:[C7H12O2-H]+;135.1155:[C10H17-2H]+;141.0905:[C8H12O2]+H+;279.1937:[C17H28O3-H]+;321.213:[C19H31O4-2H]+;339.2189:[C19H31O5]+;341.2536:[C20H35O4+H]+H+;365.2648:[C22H36O4]+H+;407.3163:[C25H42O4]+H+ UHFFFAOYSA FRGMVGYYKMAOOX 411.29731397368266 57.0701_215.8;59.0489_159.8;67.0543_171.8;81.0708_247.8;83.0873_203.8;85.1021_199.8;87.0449_187.8;89.0593_315.7;95.0857_959.0;109.1004_351.6;111.0452_223.8;123.1168_355.6;127.0776_167.8;135.1155_215.8;141.0905_163.8;279.1937_355.6;321.213_195.8;339.2189_519.5;341.2536_179.8;365.2648_199.8;407.3163_235.8 21 48 1468 1468_CNP0315745 0.0064045623596712285 0.7556755768590901 InChI=1S/C26H38N4O/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-15-23(5)16-17-30-19-27-25-24(30)26(31)28-18-29(25)6/h10,12,14,16,18-19H,7-9,11,13,15,17H2,1-6H3 448.0;1291.0;348.0;753.0;958.0;1160.0;753.0;348.0;448.0;710.0;796.0;696.0;1573.0;743.0;348.0;753.0;1422.0;1117.0 2 57.0701:C([C])([C])=[C];67.0543:[C][C]=C([C])[C];79.0539:[C][C][C]C([C])=[C];81.0708:[C]([C])C([C])=[C][C];83.0873:[C]([C][C])=C([C])[C];85.1021:[C]([C][C])=C([C])[C];95.0857:[C]([C])C([C])=[C][C][C];109.1004:[C]([C][C]C([C])=[C])=[C][C];111.0452:[n][c]n([C])[c]nc=O;123.1168:[C]([C][C]C([C])=[C])=C([C])[C];135.1155:[C]([C][C]C([C])=[C][C])=C([C])[C];145.0159:[C]([C])n1[c]n[c]c1c(n[c])=O;227.0911:[C][C][C]C([C])=[C][C]n1[c]nc2c1c(n[c]n2)=O;321.213:[C]([C][C]C([C])=[C][C][C]C([C])=[C][C]n1[c]nc2c1[c]n[c]n2[C])=[C][C];339.2189:[C]([C][C]C([C])=[C][C][C]C([C])=[C][C]n1[c]nc2c1c(n[c]n2[C])=O)=[C][C];341.2536:[C]([C])C([C])=[C][C][C]C([C])=[C][C][C]C([C])=[C][C]n1[c]nc(c1c=O)n[C];365.2648:[C]([C][C]C([C])=[C][C][C]C([C])=[C][C][C]C([C])=[C][C]n1[c]n[c]c1c=O)=C([C])[C];407.3163:[C]([C][C]C([C])=[C][C][C]C([C])=[C][C][C]C([C])=[C][C]n1[c]nc2c1[c]n[c]n2[C])=C([C])[C] 422.304561836 CNP0183364 C26H38N4O 57.0701:[C4H7+H]+H+;67.0543:[C5H8-H]+;79.0539:[C6H9-2H]+;81.0708:[C6H10-H]+;83.0873:[C6H11]+;85.1021:[C6H11+H]+H+;95.0857:[C7H12-H]+;109.1004:[C8H12]+H+;111.0452:[C4H4N3O]+H+;123.1168:[C9H15]+;135.1155:[C10H16-H]+;145.0159:[C7H5N3O-2H]+;227.0911:[C12H13N4O-2H]+;321.213:[C20H27N4-2H]+;339.2189:[C20H27N4O]+;341.2536:[C21H30N3O]+H+;365.2648:[C24H34N2O-H]+;407.3163:[C26H38N4]+H+ UHFFFAOYSA BHYQZFHZTSSPDK 410.9719898332788 57.0701_215.8;67.0543_171.8;79.0539_183.8;81.0708_247.8;83.0873_203.8;85.1021_199.8;95.0857_959.0;109.1004_351.6;111.0452_223.8;123.1168_355.6;135.1155_215.8;145.0159_199.8;227.0911_175.8;321.213_195.8;339.2189_519.5;341.2536_179.8;365.2648_199.8;407.3163_235.8 18 48 1468 1468_CNP0183364 0.004957893758964712 0.7493892387220727 InChI=1S/C25H42O5/c1-14(5-8-22(29)30-4)17-6-7-18-23-19(13-21(28)25(17,18)3)24(2)10-9-16(26)11-15(24)12-20(23)27/h14-21,23,26-28H,5-13H2,1-4H3 696.0;696.0;1492.0;1244.0;1244.0;1044.0;1044.0;1144.0;1256.0;348.0;448.0;696.0;1056.0;1044.0;1244.0;743.0;1044.0;796.0;1244.0;796.0;1244.0;1244.0;796.0 2 57.0701:[C][C][C][C];59.0489:[C]([C])([C])[O];67.0543:[C][C][C][C][C];79.0539:[C]1[C][C][C]([C])[C]1;81.0708:[C]1[C][C][C]([C])[C]1;83.0873:[C][C][C][C]([C])[C];85.1021:[C][C][C][C]([C])[C];87.0449:[C]([C])C(=O)O[C];89.0593:[C]([C])C(=O)O[C];95.0857:[C]1[C][C][C][C][C]1[C];109.1004:[C]1[C][C]([C][C])[C]([C])[C]1;111.0452:[C]([C][C][C])C(=O)O[C];123.1168:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;127.0776:[C]([C][C]([C])[C])C(=O)O[C];135.1155:[C]1[C][C]([C]([C])[C][C])[C]([C])[C]1;141.0905:[C]([C][C]([C])[C][C])C(=O)O[C];209.1173:[C]1[C][C]([C][C][C]C(=O)O[C])C([C])([C]1)[C][O];249.1457:[C]1[C][C]([C][C][C]C(=O)O[C])C2([C])[C]1[C][C][C][C]2[O];279.1937:[C]1[C][C]([C][C]2[C][C]([C]3[C]([C])[C]([C])[C]([C][C]3C12[C])[O])[O])[O];339.2189:[C]1[C][C]([C]([C])[C][C]C(=O)O[C])C([C])([C]1[C][C]([C][C][C][C][O])[O])[C][O];357.2304:[C]1[C][C]([C]([C])[C][C]C(=O)O[C])C2([C])[C]1[C]3[C]([C][C]2[O])C([C])([C])[C]([C])[C][C]3;365.2648:[C]1[C][C]([C]([C])[C][C]C(=O)O[C])C2([C])[C]1[C]3[C]([C][C]2[O])C([C])([C])[C][C][C]3[O];407.3163:[C]1[C][C]([C]([C])[C][C][C]O[C])C2([C])[C]1[C]3[C]([C][C]2[O])C4([C])[C][C][C]([C][C]4[C][C]3[O])[O] 422.303224444 CNP0398731 C25H42O5 57.0701:[C4H8]+H+;59.0489:[C3H6O]+H+;67.0543:[C5H9-2H]+;79.0539:[C6H9-2H]+;81.0708:[C6H9]+;83.0873:[C6H11]+;85.1021:[C6H11+H]+H+;87.0449:[C4H7O2]+;89.0593:[C4H7O2+H]+H+;95.0857:[C7H10]+H+;109.1004:[C8H13]+;111.0452:[C6H9O2-2H]+;123.1168:[C9H15]+;127.0776:[C7H12O2-H]+;135.1155:[C10H17-2H]+;141.0905:[C8H14O2-H]+;209.1173:[C12H19O3-2H]+;249.1457:[C15H23O3-2H]+;279.1937:[C17H28O3-H]+;339.2189:[C19H32O5-H]+;357.2304:[C23H35O3-2H]+;365.2648:[C22H36O4]+H+;407.3163:[C25H42O4]+H+ UHFFFAOYSA DLYVTEULDNMQAR 407.55318291130175 57.0701_215.8;59.0489_159.8;67.0543_171.8;79.0539_183.8;81.0708_247.8;83.0873_203.8;85.1021_199.8;87.0449_187.8;89.0593_315.7;95.0857_959.0;109.1004_351.6;111.0452_223.8;123.1168_355.6;127.0776_167.8;135.1155_215.8;141.0905_163.8;209.1173_167.8;249.1457_211.8;279.1937_355.6;339.2189_519.5;357.2304_367.6;365.2648_199.8;407.3163_235.8 23 48 1468 1468_CNP0398731 0.0059947329454941205 0.643676606350975 InChI=1S/C25H42O5/c1-16(12-14-29-18(3)26)9-10-20-17(2)21(30-19(4)27)15-22-24(5,6)23(28-8)11-13-25(20,22)7/h16,21-23H,9-15H2,1-8H3 796.0;696.0;696.0;1044.0;1156.0;808.0;708.0;348.0;448.0;696.0;1044.0;1044.0;1044.0;743.0;1056.0;796.0;1156.0;1144.0;1256.0;1244.0;348.0 2 57.0701:[C]([C])([C])[C];59.0489:[C]([C])O[C];67.0543:[C]([C])[C]=[C][C];81.0708:[C][C][C][C]([C])[C];83.0873:[C][C][C]([C])[C][C];85.1021:[C][C][C]([C])[C][C];87.0449:[C]([C])OC([C])=O;89.0593:[C]([C])OC([C])=O;95.0857:[C]([C][C][C])[C]=[C][C];109.1004:[C]([C][C]([C])[C])[C]=[C][C];111.0452:C([C])(=[C])[C]OC([C])=O;123.1168:[C]([C][C]([C])[C][C])[C]=[C][C];127.0776:[C][C][C][C][C]OC([C])=O;135.1155:[C]1[C][C]C([C])([C])[C]([C])[C]1[C];141.0905:C([C])(=[C][C])[C]([C])OC([C])=O;209.1173:[C]([C][C]([C])[C][C][O])[C]=C([C])[C]OC([C])=O;249.1457:[C]([C][C]O[C])C1([C])C([C])=C([C])[C]([C][C]1)OC([C])=O;279.1937:[C]1[C][C](C([C])([C])[C]2[C][C](C([C])=[C]C12[C])OC([C])=O)O[C];321.213:[C]([C][C]([C])[C][C]OC([C])=O)C1=C([C])[C]([C][C]C1([C])[C])OC([C])=O;365.2648:[C]([C][C]([C])[C][C]OC([C])=O)C1=C([C])[C]([C][C]([C]([C])[C])C1([C])[C])OC([C])=O;407.3163:[C]([C][C]([C])[C][C]O[C][C])C1=C([C])[C]([C][C]2C([C])([C])[C]([C][C]C12[C])O[C])OC([C])=O 422.303224444 CNP0401666 C25H42O5 57.0701:[C4H8]+H+;59.0489:[C3H6O]+H+;67.0543:[C5H7]+;81.0708:[C6H10-H]+;83.0873:[C6H12-H]+;85.1021:[C6H12]+H+;87.0449:[C4H7O2]+;89.0593:[C4H7O2+H]+H+;95.0857:[C7H11]+;109.1004:[C8H13]+;111.0452:[C6H7O2]+;123.1168:[C9H15]+;127.0776:[C7H12O2-H]+;135.1155:[C10H16-H]+;141.0905:[C8H11O2+H]+H+;209.1173:[C12H19O3-2H]+;249.1457:[C15H23O3-2H]+;279.1937:[C17H27O3]+;321.213:[C19H30O4-H]+;365.2648:[C22H36O4]+H+;407.3163:[C25H42O4]+H+ UHFFFAOYSA DXDXHGPOYKHGNN 350.06167173048584 57.0701_215.8;59.0489_159.8;67.0543_171.8;81.0708_247.8;83.0873_203.8;85.1021_199.8;87.0449_187.8;89.0593_315.7;95.0857_959.0;109.1004_351.6;111.0452_223.8;123.1168_355.6;127.0776_167.8;135.1155_215.8;141.0905_163.8;209.1173_167.8;249.1457_211.8;279.1937_355.6;321.213_195.8;365.2648_199.8;407.3163_235.8 21 48 1468 1468_CNP0401666 0.006139212560623297 0.626962631857755 InChI=1S/C25H42O5/c1-16(12-14-29-18(3)26)9-10-20-17(2)21(28-8)15-22-24(5,6)23(30-19(4)27)11-13-25(20,22)7/h16,21-23H,9-15H2,1-8H3 696.0;1408.0;696.0;1044.0;1256.0;808.0;708.0;348.0;448.0;696.0;1044.0;1044.0;1244.0;743.0;1056.0;796.0;1256.0;796.0;1244.0;1244.0;348.0 2 57.0701:[C]([C])([C])[C];59.0489:[C]([C])O[C];67.0543:[C]([C])[C]=[C][C];81.0708:[C][C][C][C]([C])[C];83.0873:[C][C][C]([C])[C][C];85.1021:[C][C][C]([C])[C][C];87.0449:[C]([C])OC([C])=O;89.0593:[C]([C])OC([C])=O;95.0857:[C]([C][C][C])[C]=[C][C];109.1004:[C]([C][C]([C])[C])[C]=[C][C];111.0452:[C]([C])([C]([C])[C])O[C]=O;123.1168:[C]([C][C]([C])[C][C])[C]=[C][C];127.0776:C([C])(=O)O[C]([C])[C]([C])[C];135.1155:[C]1[C][C]C([C])([C])[C]([C])[C]1[C];141.0905:[C][C][C]([C]([C])[C])OC([C])=O;209.1173:[C]([C][C][C][C]OC([C])=O)[C]=C([C])[C]O[C];249.1457:[C]([C][C]OC([C])=O)C1([C])C([C])=C([C])[C]([C][C]1)O[C];279.1937:[C]1[C][C](C([C])([C])[C]2[C][C](C([C])=[C]C12[C])O[C])OC([C])=O;321.213:[C]([C][C][C][C]OC([C])=O)[C]C1([C])[C][C][C](C([C])([C])[C]1)OC([C])=O;365.2648:[C]([C][C]([C])[C][C]OC([C])=O)C(=[C][C])C1([C])[C][C][C](C([C])([C])[C]1)OC([C])=O;407.3163:[C]([C][C]([C])[C][C]O[C][C])C1=C([C])[C]([C][C]2C([C])([C])[C]([C][C]C12[C])OC([C])=O)O[C] 422.3032244439999 CNP0104207 C25H42O5 57.0701:[C4H8]+H+;59.0489:[C3H6O]+H+;67.0543:[C5H7]+;81.0708:[C6H11-2H]+;83.0873:[C6H12-H]+;85.1021:[C6H12]+H+;87.0449:[C4H7O2]+;89.0593:[C4H7O2+H]+H+;95.0857:[C7H11]+;109.1004:[C8H13]+;111.0452:[C6H9O2-2H]+;123.1168:[C9H15]+;127.0776:[C7H12O2-H]+;135.1155:[C10H17-2H]+;141.0905:[C8H14O2-H]+;209.1173:[C12H19O3-2H]+;249.1457:[C15H23O3-2H]+;279.1937:[C17H27O3]+;321.213:[C19H30O4-H]+;365.2648:[C22H36O4]+H+;407.3163:[C25H42O4]+H+ UHFFFAOYSA BCFDTJJKHXPVKR 340.9718247566672 57.0701_215.8;59.0489_159.8;67.0543_171.8;81.0708_247.8;83.0873_203.8;85.1021_199.8;87.0449_187.8;89.0593_315.7;95.0857_959.0;109.1004_351.6;111.0452_223.8;123.1168_355.6;127.0776_167.8;135.1155_215.8;141.0905_163.8;209.1173_167.8;249.1457_211.8;279.1937_355.6;321.213_195.8;365.2648_199.8;407.3163_235.8 21 48 1468 1468_CNP0104207 0.006312744659927767 0.6255481316125239 InChI=1S/C26H36N4O/c1-27(2)17-20-6-4-5-7-23(20)24-8-9-25-21-14-19(16-30(25)26(24)31)15-29(18-21)22-10-12-28(3)13-11-22/h4-9,19,21-22H,10-18H2,1-3H3/p+2 1058.0;1439.0;1224.0;1115.0;1729.0;896.0;1670.0;653.0;2167.0;743.0;1265.0;348.0;1001.0;1001.0;1596.0;1396.0 2 57.0701:[C][C][C][C];67.0543:[C][C][C][C][C];79.0539:[c]1[c][c][c][c][c]1;81.0708:[c]([c])[c][C]([C])[C];91.0545:[c]1[c][c]c([C])[c][c]1;133.0995:[c]1[c][c]c([C][N+][C])c([c]1)-[c];135.1155:[c]1[c][c]c([C][N+]([C])[C])[c][c]1;169.0473:[c]1[c][c][c]c([c]1)-c2[c][c][c]nc2=O;197.077:[c]1[c][c]c([C])c([c]1)-c2[c][c][c]n([C])c2=O;209.1173:[c]1[c][c]c([C][N+]([C])[C])c([c]1)-c2[c][c][c]n[c]2;279.1937:[c]1[c][c]c([C][N+]([C])[C])c([c]1)-c2[c][c]c3[C]([C][C][C]n3[c]2)[C];321.213:[c]1[c][c]c([C][N+]([C])[C])c([c]1)-c2[c][c]c3[C]4[C][C]([C]N([C]4)[C])[C]n3[c]2;339.2189:[c]([c])[c][c]-c1[c][c]c2[C]3[C][C]([C]N([C]3)[C]4[C][C][N+]([C])[C][C]4)[C]n2c1=O;341.2536:[c]1[c]c(-[c]c([c])[C])c(n2[C][C]3[C][C]([C]N([C]3)[C]4[C][C][N+]([C])[C][C]4)c12)=O;365.2648:[c]1[c]c(-[c]c([c])[C][N+]([C])[C])[c]n2[C][C]3[C][C]([C]N([C]3)[C]4[C][C][N+]([C])[C][C]4)c12;407.3163:[c]1[c][c]c([C][N+]([C])[C])c([c]1)-c2[c][c]c3[C]4[C][C]([C]N([C]4)[C]5[C][C][N+]([C])[C][C]5)[C]n3[c]2 422.30346467618 CNP0099942 C26H38N4O+2 57.0701:[C4H7+H]+H+;67.0543:[C5H9-2H]+;79.0539:[C6H4+2H]+H+;81.0708:[C6H7+H]+H+;91.0545:[C7H6]+H+;133.0995:[C9H10N]+H+;135.1155:[C9H13N]+;169.0473:[C11H6NO]+H+;197.077:[C13H10NO]+H+;209.1173:[C14H15N2-2H]+;279.1937:[C19H23N2]+;321.213:[C21H26N3]+H+;339.2189:[C21H28N3O]+H+;341.2536:[C21H28N3O+2H]+H+;365.2648:[C23H35N4-2H]+;407.3163:[C26H38N4]+H+ UHFFFAOYSA KFFRKDRQIPOZFA 340.20255286512537 57.0701_215.8;67.0543_171.8;79.0539_183.8;81.0708_247.8;91.0545_271.7;133.0995_163.8;135.1155_215.8;169.0473_187.8;197.077_271.7;209.1173_167.8;279.1937_355.6;321.213_195.8;339.2189_519.5;341.2536_179.8;365.2648_199.8;407.3163_235.8 16 48 1468 1468_CNP0099942 0.004544470907422609 0.6169734439002393 InChI=1S/C26H38N4O/c1-29-26(15-25(28-29)20-6-4-3-5-7-20)24-18-30-13-12-21(24)14-22(30)17-27-16-19-8-10-23(31-2)11-9-19/h8-11,15,20-22,24,27H,3-7,12-14,16-18H2,1-2H3 696.0;1056.0;348.0;1244.0;1918.0;1529.0;1729.0;348.0;1201.0;448.0;1213.0;865.0;1225.0;1225.0;1674.0;1774.0;1213.0;1370.0 2 57.0701:[C][C][C][C];67.0543:[C]([C])[C][C][C];79.0539:[c][c]c([c][c])[C];81.0708:[c][c]c([c][c])[C];83.0873:[C]1[C][C][C][C][C]1;85.1021:[C]1[C][C][C][C][C]1;91.0545:[c]1[c]c([c][c][c]1)[C];95.0857:[C]1[C][C][C][C]([C]1)[c];109.1004:[C]1[C][C][C][C]([C]1)[c][c];119.0856:[C]1[C][C][C][C]([C]1)[c][c][c];123.1168:[C]1[C][C][C][C]([C]1)[c][c][c];133.0995:[c]1[c]c([c][c][c]1)[C][N][C][C];135.1155:[C]1[C][C][C][C]([C]1)c([c][c])[n];321.213:[c]1[c]c([c][c][c]1)[C][N][C][C]2[C][C]3[C][C]N2[C][C]3c4[c]c([C])nn4[C];339.2189:[c]1[c]c([c][c]c1O[C])[C][N][C][C]2[C][C]3[C][C]N2[C][C]3c4[c][c]nn4[C];341.2536:[c]1[c]c([c][c]c1O[C])[C][N][C][C]2[C][C]3[C][C]N2[C][C]3c([c][c][C])n[C];349.1891:[c]1[c]c([c][c]c1O[C])[C][N][C][C]2[C][C]3[C][C]N2[C][C]3c4[c]c([C][C])nn4;365.2648:[C]1[C][C][C][C]([C]1)c2[c]c([C]3[C][N][C]([C][C]3)[C][N][C]c4[c][c][c][c][c]4)n([C])n2 422.304561836 CNP0251321 C26H38N4O 57.0701:[C4H8]+H+;67.0543:[C5H9-2H]+;79.0539:[C6H6]+H+;81.0708:[C6H6+2H]+H+;83.0873:[C6H11]+;85.1021:[C6H11+H]+H+;91.0545:[C7H4+2H]+H+;95.0857:[C7H11]+;109.1004:[C8H12]+H+;119.0856:[C9H12-H]+;123.1168:[C9H12+2H]+H+;133.0995:[C9H8N+2H]+H+;135.1155:[C9H12N]+H+;321.213:[C20H24N4]+H+;339.2189:[C20H27N4O]+;341.2536:[C21H28N3O+2H]+H+;349.1891:[C21H27N4O-2H]+;365.2648:[C23H30N4+2H]+H+ UHFFFAOYSA DEGRUIJXWUXZBU 335.5392336058692 57.0701_215.8;67.0543_171.8;79.0539_183.8;81.0708_247.8;83.0873_203.8;85.1021_199.8;91.0545_271.7;95.0857_959.0;109.1004_351.6;119.0856_267.7;123.1168_355.6;133.0995_163.8;135.1155_215.8;321.213_195.8;339.2189_519.5;341.2536_179.8;349.1891_263.7;365.2648_199.8 18 48 1468 1468_CNP0251321 0.004519393572402744 0.6137763307393996 InChI=1S/C23H39N3O4/c1-17-22(28)15-20(25-12-10-24-16-25)21-13-18(9-11-26(17)21)7-5-3-2-4-6-8-19(27)14-23(29)30/h10,12,16-22,27-28H,2-9,11,13-15H2,1H3,(H,29,30)/p+1 696.0;1449.0;653.0;696.0;1201.0;1201.0;796.0;696.0;1256.0;808.0;1191.0;653.0;1201.0;1201.0;908.0;743.0;1201.0;708.0;708.0 2 57.0701:[C]([C])[C][C];59.0489:[C]([C])[C][O];67.0543:[C]([C])[C][C][C];81.0708:[C]([C])[C][C][C][C];83.0873:[C]([C][C][C][C])[C];85.1021:[C]([C][C][C][C])[C];87.0449:[C]([C])[C]C(=O)[O];89.0593:[C]([C])([C][C][O])[O];95.0857:[C]([C])[C][C]([C][C])[C];109.1004:[C]([C])[C][C][C]([C][C])[C];111.0452:[C]([C])[C][C][C]C(=O)[O];123.1168:[C]([C][C])[C][C][C]([C][C])[C];127.0776:[C]([C])[C][C][C][C]C(=O)[O];141.0905:[C][C][C][C][C][C][C]C(=O)[O];321.213:[C]([C][C][C][C][C]([C]C(=O)[O])[O])[C][C][C][C][C][C]([C])n1[c][c][n+][c]1;341.2536:[C]([C][C][C][C][C]([C]C(=O)[O])[O])[C][C][C]1[C][C]N([C]([C])[C]([C])[O])[C][C]1;357.2304:[C]([C][C][C][C][C][C]C(=O)[O])[C][C][C]1[C][C]N([C][C])[C]([C]1)[C]n2[c][c][n+][c]2;365.2648:[C]([C][C][C][C][C]([C]C(=O)[O])[O])[C][C][C]1[C][C][N][C]([C]1)[C]([C])n2[c][c][n+][c]2;407.3163:[C]([C][C][C][C][C]([C][C][O])[O])[C][C][C]1[C][C]N2[C]([C])[C]([C][C]([C]2[C]1)n3[c][c][n+][c]3)[O] 422.30133318009 CNP0096148 C23H40N3O4+ 57.0701:[C4H8]+H+;59.0489:[C3H6O]+H+;67.0543:[C5H9-2H]+;81.0708:[C6H11-2H]+;83.0873:[C6H12-H]+;85.1021:[C6H12]+H+;87.0449:[C4H5O2+H]+H+;89.0593:[C4H7O2+H]+H+;95.0857:[C7H13-2H]+;109.1004:[C8H15-2H]+;111.0452:[C6H9O2-2H]+;123.1168:[C9H17-2H]+;127.0776:[C7H11O2]+;141.0905:[C8H13O2]+;321.213:[C18H30N2O3-H]+;341.2536:[C19H35NO4]+;357.2304:[C21H33N3O2-2H]+;365.2648:[C20H34N3O3]+H+;407.3163:[C23H40N3O3]+H+ UHFFFAOYSA MRUFSHDTCPKNDP 333.800492805361 57.0701_215.8;59.0489_159.8;67.0543_171.8;81.0708_247.8;83.0873_203.8;85.1021_199.8;87.0449_187.8;89.0593_315.7;95.0857_959.0;109.1004_351.6;111.0452_223.8;123.1168_355.6;127.0776_167.8;141.0905_163.8;321.213_195.8;341.2536_179.8;357.2304_367.6;365.2648_199.8;407.3163_235.8 19 48 1468 1468_CNP0096148 0.004594998299624995 0.532630368521224 InChI=1S/C25H42O5/c1-14-10-19(28)25-15(2)6-7-16(25)20-22(3,11-17(14)25)8-9-23(20,4)12-18(27)21(29)24(5,30)13-26/h11,14-16,18-21,26-30H,6-10,12-13H2,1-5H3 696.0;1492.0;908.0;1492.0;1244.0;1492.0;1392.0;1244.0;1392.0;1244.0;708.0;908.0;1144.0;1044.0;1044.0;1308.0;1244.0 2 57.0701:[C][C][C][C];59.0489:[C]([C])([C])[O];67.0543:[C]([C])[C]([C])[C];79.0539:[C]([C])[C]=[C][C][C];81.0708:[C]([C])([C])[C][C][C];83.0873:[C]([C][C][C])[C][C];87.0449:C([C])([C])([C][O])[O];89.0593:C([C])([C])([C][O])[O];95.0857:[C]1[C][C]([C])[C][C]1[C];109.1004:[C]1[C][C]([C])[C]C1([C])[C];123.1168:[C]1[C]C([C])([C])[C]C1([C])[C];127.0776:[C]([C])[C]([C])[C][C]([C][O])[O];321.213:[C]1[C]C2([C])[C]=[C][C]([C][C])[C][C]2C1([C])[C][C]([C](C([C])([C][O])[O])[O])[O];339.2189:[C]([C][C]([C])[C]=C1[C]([C])[C][C]([C]1)[O])[C]([C])[C][C]([C](C([C])([C][O])[O])[O])[O];349.1891:[C]1[C]C2([C])[C]=C3[C][C][C]([C]3[C][C]2C1([C])[C][C]([C](C([C])([C][O])[O])[O])[O])[O];357.2304:[C]1[C][C]([C])[C]2[C]1[C]3C([C])([C][C]C3([C])[C][C]([C]([C]([C])[O])[O])[O])[C]=C2[C]([C])[C];365.2648:[C]1[C][C]([C])[C]2[C]1[C]3C([C])([C][C]C3([C])[C][C]([C](C([C])([C][O])[O])[O])[O])[C]=C2[C] 422.303224444 CNP0385091 C25H42O5 57.0701:[C4H8]+H+;59.0489:[C3H4O+2H]+H+;67.0543:[C5H9-2H]+;79.0539:[C6H8-H]+;81.0708:[C6H9]+;83.0873:[C6H10]+H+;87.0449:[C4H6O2]+H+;89.0593:[C4H6O2+2H]+H+;95.0857:[C7H11]+;109.1004:[C8H13]+;123.1168:[C9H14]+H+;127.0776:[C7H13O2-2H]+;321.213:[C19H30O4-H]+;339.2189:[C19H32O5-H]+;349.1891:[C20H31O5-2H]+;357.2304:[C23H35O3-2H]+;365.2648:[C22H35O4+H]+H+ UHFFFAOYSA KJHICOOTWQEHPN 289.6694945556211 57.0701_215.8;59.0489_159.8;67.0543_171.8;79.0539_183.8;81.0708_247.8;83.0873_203.8;87.0449_187.8;89.0593_315.7;95.0857_959.0;109.1004_351.6;123.1168_355.6;127.0776_167.8;321.213_195.8;339.2189_519.5;349.1891_263.7;357.2304_367.6;365.2648_199.8 17 48 1468 1468_CNP0385091 0.0049444577507643216 0.4776350097242257 InChI=1S/C25H42O5/c1-14-6-7-25-15(2)18(27)10-16(25)20-22(3,11-17(14)25)8-9-23(20,4)12-19(28)21(29)24(5,30)13-26/h11,14-16,18-21,26-30H,6-10,12-13H2,1-5H3 696.0;1492.0;696.0;1244.0;1492.0;1392.0;1244.0;1492.0;1244.0;708.0;908.0;696.0;1044.0;1044.0;1492.0;1308.0;1244.0;1492.0;1392.0 2 57.0701:[C][C][C][C];59.0489:[C]([C])[C][O];67.0543:[C]([C])[C]([C])[C];79.0539:[C]([C])[C]=[C][C][C];81.0708:[C][C][C]([C])[C]=[C];83.0873:[C][C][C]([C])[C]=[C];87.0449:C([C])([C])([C][O])[O];89.0593:C([C])([C])([C][O])[O];95.0857:[C]1[C][C]([C])[C][C]1[C];109.1004:[C]1[C][C]([C])[C]C1([C])[C];119.0856:[C]1[C][C]([C])C(=[C][C][C])[C]1;123.1168:[C]1[C]C([C])([C])[C]C1([C])[C];127.0776:[C]([C])[C]([C])[C][C]([C][O])[O];133.0995:[C]1[C][C]([C])C(=[C][C]([C])[C])[C]1;135.1155:[C]1[C][C]([C])C(=[C][C]([C])[C])[C]1;321.213:[C]1[C]C2([C])[C]=[C][C]([C])[C]([C])[C]2C1([C])[C][C]([C](C([C])([C][O])[O])[O])[O];349.1891:[C]1[C]C2([C])[C]=[C][C]3[C][C]([C][C]3[C]2C1([C])[C][C]([C](C([C])([C][O])[O])[O])[O])[O];357.2304:[C]1[C][C]([C])C2=[C]C3([C])[C][C]C([C])([C][C]([C]([C]([C])[O])[O])[O])[C]3[C]([C])C12[C][C];365.2648:[C]1[C][C]([C])C2=[C]C3([C])[C][C]C([C])([C][C]([C](C([C])([C][O])[O])[O])[O])[C]3[C]([C])[C]12 422.303224444 CNP0242330 C25H42O5 57.0701:[C4H8]+H+;59.0489:[C3H6O]+H+;67.0543:[C5H9-2H]+;79.0539:[C6H8-H]+;81.0708:[C6H9]+;83.0873:[C6H9+H]+H+;87.0449:[C4H6O2]+H+;89.0593:[C4H6O2+2H]+H+;95.0857:[C7H11]+;109.1004:[C8H13]+;119.0856:[C9H12-H]+;123.1168:[C9H14]+H+;127.0776:[C7H13O2-2H]+;133.0995:[C10H14-H]+;135.1155:[C10H14]+H+;321.213:[C19H30O4-H]+;349.1891:[C20H31O5-2H]+;357.2304:[C23H35O3-2H]+;365.2648:[C22H36O4]+H+ UHFFFAOYSA YXAVEBXVQDZXAI 259.76042679093405 57.0701_215.8;59.0489_159.8;67.0543_171.8;79.0539_183.8;81.0708_247.8;83.0873_203.8;87.0449_187.8;89.0593_315.7;95.0857_959.0;109.1004_351.6;119.0856_267.7;123.1168_355.6;127.0776_167.8;133.0995_163.8;135.1155_215.8;321.213_195.8;349.1891_263.7;357.2304_367.6;365.2648_199.8 19 48 1468 1468_CNP0242330 0.004829923338805078 1.0 InChI=1S/C23H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)27-21-22(25)20-24/h3-4,6-7,9-10,12-13,22,24-25H,2,5,8,11,14-21H2,1H3 448.0;360.0;696.0;448.0;896.0;1160.0;1172.0;348.0;348.0;896.0 2 57.0707:[C]([C])[C]=[C];85.1016:[C]([C])[C][C][C][C];89.0599:[C]([C])C(=O)O[C];91.0545:[C](=[C])[C][C]=[C][C][C];95.0853:[C]([C])[C]=[C][C][C]=[C];109.1008:[C]([C])[C]=[C][C][C]=[C][C];209.1138:[C]([C])=[C][C][C][C][C][C][C]C(=O)O[C][C][O];303.2177:[C]([C])[C]=[C][C][C]=[C][C][C]=[C][C][C]=[C][C][C][C][C][C][C]C(=O)[O];319.2599:[C]([C])[C]=[C][C][C]=[C][C][C]=[C][C][C]=[C][C][C][C][C][C][C]C(=O)O[C];321.2277:[C]([C])[C]=[C][C][C]=[C][C][C]=[C][C][C][C][C][C][C]C(=O)O[C][C]([C])[O] 378.277009696 CNP0001927 C23H38O4 57.0707:[C4H7+H]+H+;85.1016:[C6H12]+H+;89.0599:[C4H6O2+2H]+H+;91.0545:[C7H9-2H]+;95.0853:[C7H11]+;109.1008:[C8H13]+;209.1138:[C12H19O3-2H]+;303.2177:[C20H31O2]+;319.2599:[C21H33O2+H]+H+;321.2277:[C20H30O3+2H]+H+ UHFFFAOYSA LWXLRBPWKGXXED 218.26395830481457 57.0707_166.5;85.1016_196.1;89.0599_251.6;91.0545_222.0;95.0853_314.5;109.1008_181.3;209.1138_151.7;303.2177_148.0;319.2599_159.1;321.2277_273.8 10 24 1413 1413_CNP0001927 1.0 0.9921374502697416 InChI=1S/C23H38O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-17-21(25)18-22(26)23(20)27-19(2)24/h17-18,25-26H,3-16H2,1-2H3 348.0;348.0;808.0;360.0;708.0;1572.0;1572.0;708.0;708.0 2 57.0707:[C]([C])[C][C];85.1016:[C]([C])[C][C][C][C];95.0853:[C]([C])[C][C][C][c][c];109.1008:[C]([C])[C][C][C][C][c][c];149.0113:C([C])(=O)Oc1[c][c][c][c]c1[O];209.1138:[C]([C])[C][C][C][C]c1[c]c([c]c(c1[O])[O])[O];303.2177:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C]c1[c]c([c]c([c]1)[O])[O];319.2599:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C]c1[c]c([c]c([c]1)[O])[O];321.2277:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C]c1[c]c([c]c(c1[O])[O])[O] 378.277009696 CNP0283288 C23H38O4 57.0707:[C4H9]+;85.1016:[C6H13]+;95.0853:[C7H11]+;109.1008:[C8H13]+;149.0113:[C8H5O3]+;209.1138:[C12H16O3]+H+;303.2177:[C20H32O2-H]+;319.2599:[C21H35O2]+;321.2277:[C20H32O3]+H+ UHFFFAOYSA DHSHIDBWARFSDH 216.54784707831996 57.0707_166.5;85.1016_196.1;95.0853_314.5;109.1008_181.3;149.0113_162.8;209.1138_151.7;303.2177_148.0;319.2599_159.1;321.2277_273.8 9 24 1413 1413_CNP0283288 0.0047903713077792655 0.9861485840311446 InChI=1S/C23H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)27-21-22(25)20-24/h6-7,9-10,12-13,15-16,22,24-25H,2-5,8,11,14,17-21H2,1H3 348.0;612.0;360.0;448.0;896.0;1191.0;1160.0;696.0;696.0;696.0 2 57.0707:[C]([C])[C][C];85.1016:[C]([C])[C][C][C][C];89.0599:[C]([C])C(=O)O[C];91.0545:[C](=[C])[C][C]=[C][C][C];95.0853:[C]([C])[C]=[C][C][C]=[C];109.1008:[C]([C])[C][C]=[C][C][C]=[C];209.1138:[C]([C])=[C][C][C]=[C][C][C][C]C(=O)O[C][C][O];303.2177:[C]([C])[C][C][C][C]=[C][C][C]=[C][C][C]=[C][C][C]=[C][C][C][C]C(=O)[O];319.2599:[C]([C])[C][C][C][C]=[C][C][C]=[C][C][C]=[C][C][C]=[C][C][C][C]C(=O)O[C];321.2277:[C]([C])[C]=[C][C][C]=[C][C][C]=[C][C][C]=[C][C][C][C][C]O[C][C]([C][O])[O] 378.277009696 CNP0142758 C23H38O4 57.0707:[C4H9]+;85.1016:[C6H12]+H+;89.0599:[C4H6O2+2H]+H+;91.0545:[C7H9-2H]+;95.0853:[C7H10]+H+;109.1008:[C8H12]+H+;209.1138:[C12H17O3]+;303.2177:[C20H31O2]+;319.2599:[C21H33O2+H]+H+;321.2277:[C20H31O3+H]+H+ UHFFFAOYSA DCPCOKIYJYGMDN 215.24069342732565 57.0707_166.5;85.1016_196.1;89.0599_251.6;91.0545_222.0;95.0853_314.5;109.1008_181.3;209.1138_151.7;303.2177_148.0;319.2599_159.1;321.2277_273.8 10 24 1413 1413_CNP0142758 0.0056462011410712745 0.977169403182893 InChI=1S/C23H38O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(25)19-23(26)20-27-21(2)24/h7-8,10-11,17-18,23,26H,3-6,9,12-16,19-20H2,1-2H3 348.0;612.0;808.0;360.0;908.0;708.0;696.0;696.0;708.0 2 57.0707:[C]([C])[C][C];85.1016:[C]([C])[C][C][C][C];89.0599:[C]([C][C]([C])[O])=O;95.0853:[C]([C])[C]=[C][C][C]=[C];109.1008:[C]([C])[C][C]=[C][C][C]=[C];209.1138:[C]([C])[C][C][C]=[C]C([C][C][C]OC([C])=O)=O;303.2177:[C]([C])[C][C][C]=[C][C][C]=[C][C][C][C][C][C][C]=[C]C([C][C]([C])[O])=O;319.2599:[C]([C])[C][C][C][C]=[C][C][C]=[C][C][C][C][C][C][C]=[C]C([C][C]([C])[O])=O;321.2277:[C]([C])[C][C][C]=[C][C][C]=[C][C][C][C][C][C][C]=[C]C([C][C]([C][O])[O])=O 378.277009696 CNP0188057 C23H38O4 57.0707:[C4H9]+;85.1016:[C6H12]+H+;89.0599:[C4H6O2+2H]+H+;95.0853:[C7H10]+H+;109.1008:[C8H12]+H+;209.1138:[C12H17O3]+;303.2177:[C20H32O2-H]+;319.2599:[C21H35O2]+;321.2277:[C20H32O3]+H+ UHFFFAOYSA YLWJMUPPJKELEC 213.2808618730515 57.0707_166.5;85.1016_196.1;89.0599_251.6;95.0853_314.5;109.1008_181.3;209.1138_151.7;303.2177_148.0;319.2599_159.1;321.2277_273.8 9 24 1413 1413_CNP0188057 0.005336184359857266 0.9716875343622564 InChI=1S/C23H38O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(2)20-23(3,27-26-22)19-21(24)25/h5-10H,4,11-20H2,1-3H3,(H,24,25) 448.0;796.0;696.0;696.0;348.0;1156.0;796.0;1118.0;612.0;448.0;908.0 2 57.0707:[C]([C])[C]=[C];77.0383:[C](=[C])[C]=[C][C]=[C];85.1016:[C]([C])[C][C][C][C];89.0599:[C]([C])[C]([C])O[O];91.0545:[C]([C])=[C][C]=[C][C]=[C];95.0853:[C]([C])[C]=[C][C]=[C][C];109.1008:[C]([C])[C]=[C][C]=[C][C]=[C];209.1138:[C]([C])[C][C][C]C1([C])[C]C([C])([C][C]=O)OO1;303.2177:[C](=[C])[C]=[C][C]=[C][C][C][C][C][C][C][C][C]C1([C])[C]C([C])([C])OO1;319.2599:[C]([C])[C]=[C][C]=[C][C]=[C][C][C][C][C][C][C][C][C]C1([C])[C][C]([C])OO1;321.2277:[C]([C])=[C][C]=[C][C][C][C][C][C][C][C][C][C]([C])[C]C([C])([C]C(=O)[O])[O] 378.277009696 CNP0181055 C23H38O4 57.0707:[C4H7+H]+H+;77.0383:[C6H6-H]+;85.1016:[C6H12]+H+;89.0599:[C4H7O2+H]+H+;91.0545:[C7H8-H]+;95.0853:[C7H10]+H+;109.1008:[C8H11+H]+H+;209.1138:[C12H19O3-2H]+;303.2177:[C20H31O2]+;319.2599:[C21H35O2]+;321.2277:[C20H32O3]+H+ UHFFFAOYSA MIXTVNJOFJIRKQ 212.0843674853516 57.0707_166.5;77.0383_188.7;85.1016_196.1;89.0599_251.6;91.0545_222.0;95.0853_314.5;109.1008_181.3;209.1138_151.7;303.2177_148.0;319.2599_159.1;321.2277_273.8 11 24 1413 1413_CNP0181055 0.004965795267166503 0.9698940284949183 InChI=1S/C23H38O4/c1-5-6-15-23(3,4)21(25)14-13-19-18(17(2)16-20(19)24)11-9-7-8-10-12-22(26)27/h7,9,13-14,18-21,24-25H,2,5-6,8,10-12,15-16H2,1,3-4H3,(H,26,27) 348.0;1244.0;696.0;696.0;448.0;348.0;1056.0;1244.0;1044.0;908.0;796.0 2 57.0707:[C]([C])[C][C];77.0383:[C](=[C])[C][C][C]=[C];85.1016:[C]([C])[C][C]([C])[C];89.0599:[C]([C])[C]C(=O)[O];91.0545:[C](=[C])[C][C]C(=[C])[C];95.0853:[C]([C]=[C][C][C])[C][C];109.1008:[C]([C])[C][C]C([C])([C])[C];209.1138:[C]([C]=[C][C][C]C(=[C])[C][C][O])[C][C]C(=O)[O];303.2177:[C]([C]=[C][C][C]1C(=[C])[C][C]([C]1[C]=[C][C](C([C])([C])[C][C])[O])[O])[C][C];319.2599:[C]([C])[C][C]C([C])([C])[C]([C]=[C][C]1[C]([C][C]=[C][C][C])C(=[C])[C][C]1[O])[O];321.2277:[C]([C])[C][C]C([C])([C])[C]([C]=[C][C]([C][C][C]=[C][C][C][C]C(=O)[O])[C])[O] 378.277009696 CNP0340669 C23H38O4 57.0707:[C4H9]+;77.0383:[C6H7-2H]+;85.1016:[C6H12]+H+;89.0599:[C4H7O2+H]+H+;91.0545:[C7H9-2H]+;95.0853:[C7H10]+H+;109.1008:[C8H15-2H]+;209.1138:[C12H18O3-H]+;303.2177:[C20H31O2]+;319.2599:[C21H35O2]+;321.2277:[C20H32O3]+H+ UHFFFAOYSA WMLGLMGSFIXSGO 211.69290979550348 57.0707_166.5;77.0383_188.7;85.1016_196.1;89.0599_251.6;91.0545_222.0;95.0853_314.5;109.1008_181.3;209.1138_151.7;303.2177_148.0;319.2599_159.1;321.2277_273.8 11 24 1413 1413_CNP0340669 0.0051114580869351224 0.9634283794785672 InChI=1S/C23H38O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(2)20-23(3,27-26-22)19-21(24)25-4/h6-7,9-12H,5,8,13-20H2,1-4H3 448.0;1160.0;796.0;696.0;348.0;1156.0;796.0;1118.0;348.0;612.0;908.0 2 57.0707:[C]([C])[C]=[C];77.0383:[C](=[C])[C][C]=[C][C];85.1016:[C]([C])[C][C][C][C];89.0599:[C]([C])[C]([C])O[O];91.0545:[C](=[C])[C][C]=[C][C]=[C];95.0853:[C]([C])[C]=[C][C][C]=[C];109.1008:[C]([C])[C]=[C][C][C]=[C][C];209.1138:[C]([C])[C][C][C]C1([C])[C]C([C])([C][C]=O)OO1;303.2177:[C]([C])=[C][C][C]=[C][C]=[C][C][C][C][C][C][C]C1([C])[C]C([C])([C])OO1;319.2599:[C]([C])[C]=[C][C][C]=[C][C]=[C][C][C][C][C][C][C]C1([C])[C]C([C])([C])OO1;321.2277:[C]([C])[C]=[C][C]=[C][C][C][C][C][C][C][C]([C])[C]C([C])([C]C(=O)O[C])[O] 378.277009696 CNP0297319 C23H38O4 57.0707:[C4H7+H]+H+;77.0383:[C6H7-2H]+;85.1016:[C6H12]+H+;89.0599:[C4H7O2+H]+H+;91.0545:[C7H8-H]+;95.0853:[C7H11]+;109.1008:[C8H12]+H+;209.1138:[C12H19O3-2H]+;303.2177:[C20H32O2-H]+;319.2599:[C21H35O2]+;321.2277:[C20H32O3]+H+ UHFFFAOYSA VQZBTDHEXDPHRH 210.28169164818507 57.0707_166.5;77.0383_188.7;85.1016_196.1;89.0599_251.6;91.0545_222.0;95.0853_314.5;109.1008_181.3;209.1138_151.7;303.2177_148.0;319.2599_159.1;321.2277_273.8 11 24 1413 1413_CNP0297319 0.005084393289028851 0.9574483920886354 InChI=1S/C23H38O4/c1-16(12-15-27-17(2)24)8-10-19-18(21(25)26-6)9-11-20-22(3,4)13-7-14-23(19,20)5/h9,16,19-20H,7-8,10-15H2,1-6H3 696.0;696.0;796.0;448.0;348.0;708.0;1256.0;1044.0;1056.0 2 57.0707:[C]([C])([C])[C];85.1016:[C]([C][C])[C]([C])[C];89.0599:[C]([C])OC([C])=O;95.0853:[C]([C][C]([C])[C][C])[C];109.1008:[C]1[C][C][C]([C])[C][C]1[C];209.1138:[C]([C][C]([C])[C][C]OC([C])=O)[C]C(=[C])[C]=O;303.2177:[C]([C][C][C][C]OC([C])=O)[C]1[C]=[C][C][C]2C([C])([C])[C][C][C]C12[C];319.2599:[C]([C][C]([C])[C][C]OC([C])=O)[C]1[C]=[C][C][C]2C([C])([C])[C][C][C]C12[C];321.2277:[C]([C][C][C][C][O])[C]1C(=[C][C][C]2C([C])([C])[C][C][C]C12[C])C(=O)O[C] 378.277009696 CNP0426234 C23H38O4 57.0707:[C4H8]+H+;85.1016:[C6H12]+H+;89.0599:[C4H7O2+H]+H+;95.0853:[C7H13-2H]+;109.1008:[C8H13]+;209.1138:[C12H16O3]+H+;303.2177:[C20H32O2-H]+;319.2599:[C21H35O2]+;321.2277:[C20H32O3]+H+ UHFFFAOYSA VARIZTVWBCXMKZ 208.9764759298457 57.0707_166.5;85.1016_196.1;89.0599_251.6;95.0853_314.5;109.1008_181.3;209.1138_151.7;303.2177_148.0;319.2599_159.1;321.2277_273.8 9 24 1413 1413_CNP0426234 0.005646840768114475 0.950693317867196 InChI=1S/C23H38O4/c1-15(13-21(25)26-7)9-10-18-16(2)19(27-17(3)24)14-20-22(4,5)11-8-12-23(18,20)6/h15,18-20H,2,8-14H2,1,3-7H3 696.0;696.0;796.0;348.0;896.0;708.0;1044.0;1044.0;1056.0 2 57.0707:[C]([C])([C])[C];85.1016:[C]([C][C])[C]([C])[C];89.0599:[C][C]C(=O)O[C];95.0853:[C]([C][C][C])[C][C]=[C];109.1008:[C]([C][C]([C])[C])[C][C]=[C];209.1138:[C]([C][C]([C])[C][C]=O)[C]C(=[C])[C]OC([C])=O;303.2177:[C]([C][C][C])[C]1C(=[C])[C]([C][C]2C([C])([C])[C][C][C]C12[C])OC([C])=O;319.2599:[C]([C][C]([C])[C])[C]1C(=[C])[C]([C][C]2C([C])([C])[C][C][C]C12[C])OC([C])=O;321.2277:[C]([C][C][C]C(=O)O[C])[C]1C(=[C])[C]([C][C]2C([C])([C])[C][C][C]C12[C])[O] 378.277009696 CNP0223602 C23H38O4 57.0707:[C4H8]+H+;85.1016:[C6H12]+H+;89.0599:[C4H6O2+2H]+H+;95.0853:[C7H11]+;109.1008:[C8H13]+;209.1138:[C12H16O3]+H+;303.2177:[C20H32O2-H]+;319.2599:[C21H35O2]+;321.2277:[C20H32O3]+H+ UHFFFAOYSA VHMIIIFRUKPDAB 207.50208669163143 57.0707_166.5;85.1016_196.1;89.0599_251.6;95.0853_314.5;109.1008_181.3;209.1138_151.7;303.2177_148.0;319.2599_159.1;321.2277_273.8 9 24 1413 1413_CNP0223602 0.005492175787946635 0.945595581534164 InChI=1S/C23H38O4/c1-16(14-21(25)26-6)8-10-19-18(15-27-17(2)24)9-11-20-22(3,4)12-7-13-23(19,20)5/h9,16,19-20H,7-8,10-15H2,1-6H3 696.0;696.0;796.0;348.0;896.0;708.0;1592.0;1044.0;1056.0 2 57.0707:[C]([C])([C])[C];85.1016:[C]([C][C])[C]([C])[C];89.0599:[C][C]C(=O)O[C];95.0853:[C]([C][C])C([C])([C])[C];109.1008:[C]1[C][C][C]([C])[C][C]1[C];209.1138:[C]([C][C]([C])[C][C]=O)[C]C(=[C])[C]OC([C])=O;303.2177:[C]([C][C][C])[C]1C(=[C][C][C]2C([C])([C])[C][C][C]C12[C])[C]OC([C])=O;319.2599:[C]([C][C]([C])[C])[C]1C(=[C][C][C]2C([C])([C])[C][C][C]C12[C])[C]OC([C])=O;321.2277:[C]([C][C][C]C(=O)O[C])[C]1C(=[C][C][C]2C([C])([C])[C][C][C]C12[C])[C][O] 378.277009696 CNP0149025 C23H38O4 57.0707:[C4H8]+H+;85.1016:[C6H12]+H+;89.0599:[C4H6O2+2H]+H+;95.0853:[C7H13-2H]+;109.1008:[C8H13]+;209.1138:[C12H16O3]+H+;303.2177:[C20H32O2-H]+;319.2599:[C21H35O2]+;321.2277:[C20H32O3]+H+ UHFFFAOYSA AHIVNVHHFFJIGQ 206.3894345811896 57.0707_166.5;85.1016_196.1;89.0599_251.6;95.0853_314.5;109.1008_181.3;209.1138_151.7;303.2177_148.0;319.2599_159.1;321.2277_273.8 9 24 1413 1413_CNP0149025 0.005687340801199271 0.9442921451882816 InChI=1S/C23H38O4/c1-5-6-15-23(3,4)21(25)14-13-18-17(2)16-20(24)19(18)11-9-7-8-10-12-22(26)27/h7,9,13-14,17-19,21,25H,5-6,8,10-12,15-16H2,1-4H3,(H,26,27) 348.0;696.0;696.0;448.0;348.0;1044.0;1044.0;908.0;696.0 2 57.0707:[C]([C])[C][C];85.1016:[C]([C])[C][C]([C])[C];89.0599:[C]([C])[C]C(=O)[O];95.0853:[C]([C]=[C][C][C])[C][C];109.1008:[C]([C])[C][C]C([C])([C])[C];209.1138:[C]([C]=[C][C][C]1[C][C][C]C1=O)[C][C]C(=O)[O];303.2177:[C]([C]=[C][C][C]1[C]([C]=[C][C](C([C])([C])[C][C])[O])[C]([C])[C]C1=O)[C][C];319.2599:[C]([C])[C][C]C([C])([C])[C]([C]=[C][C]1[C]([C])[C]C([C]1[C][C]=[C][C][C])=O)[O];321.2277:[C]([C])[C]C([C])([C])[C]([C]=[C][C]([C][C])[C][C][C]=[C][C][C][C]C(=O)[O])[O] 378.277009696 CNP0391151 C23H38O4 57.0707:[C4H9]+;85.1016:[C6H12]+H+;89.0599:[C4H7O2+H]+H+;95.0853:[C7H10]+H+;109.1008:[C8H15-2H]+;209.1138:[C12H16O3]+H+;303.2177:[C20H31O2]+;319.2599:[C21H35O2]+;321.2277:[C20H33O3]+ UHFFFAOYSA OOAHNJDZICJECC 206.10494140493896 57.0707_166.5;85.1016_196.1;89.0599_251.6;95.0853_314.5;109.1008_181.3;209.1138_151.7;303.2177_148.0;319.2599_159.1;321.2277_273.8 9 24 1413 1413_CNP0391151 0.005056859545513929 0.9415280002587628 InChI=1S/C23H38O4/c1-16(13-21(26)27-15-19(25)14-24)9-11-22(4)18(3)10-12-23(5)17(2)7-6-8-20(22)23/h13,18-20,24-25H,2,6-12,14-15H2,1,3-5H3 696.0;360.0;1144.0;448.0;1044.0;1244.0;1044.0;696.0;1144.0 2 57.0707:[C][C][C][C];85.1016:[C]([C])([C])[C]([C])[C];91.0545:[C]1[C][C][C][C]C1=[C];95.0853:[C]([C]C([C])=[C])[C][C];109.1008:[C]1[C][C][C][C]([C])C1=[C];209.1138:[C]([C]C([C])=[C]C(=O)O[C][C][O])[C]([C])[C][C];303.2177:[C]1[C][C][C]2C([C])([C][C]C([C])=[C]C(=O)[O])[C]([C])[C][C]C2([C])C1=[C];319.2599:[C]1[C][C][C]2C([C])([C][C]C([C])=[C]C(=O)O[C])[C]([C])[C][C]C2([C])C1=[C];321.2277:[C][C][C][C]1C([C])([C][C]C([C])=[C]C(=O)O[C][C][O])[C]([C])[C][C][C]1[C] 378.277009696 CNP0282624 C23H38O4 57.0707:[C4H8]+H+;85.1016:[C6H11+H]+H+;91.0545:[C7H9-2H]+;95.0853:[C7H11]+;109.1008:[C8H12]+H+;209.1138:[C12H18O3-H]+;303.2177:[C20H31O2]+;319.2599:[C21H33O2+H]+H+;321.2277:[C20H32O3]+H+ UHFFFAOYSA RQBXWYHQAREDEF 205.50162819129403 57.0707_166.5;85.1016_196.1;91.0545_222.0;95.0853_314.5;109.1008_181.3;209.1138_151.7;303.2177_148.0;319.2599_159.1;321.2277_273.8 9 24 1413 1413_CNP0282624 0.005429618260725605 0.9240834708299872 InChI=1S/C23H38O4/c1-16(13-21(26)27-15-18(25)14-24)7-9-19-17(2)8-10-20-22(3,4)11-6-12-23(19,20)5/h13,18-20,24-25H,2,6-12,14-15H2,1,3-5H3 696.0;360.0;696.0;448.0;1044.0;1044.0;1044.0;1044.0 2 57.0707:[C]([C])([C])[C];85.1016:[C]([C][C])[C]([C])[C];95.0853:[C]([C])[C]C(=[C])[C][C];109.1008:[C]([C][C]=[C])[C][C]([C])[C];209.1138:[C]([C]C([C])=[C]C(=O)O[C][C][O])[C]C(=[C])[C];303.2177:[C]([C]C([C])=[C]C(=O)[O])[C]1C(=[C])[C][C][C]2C([C])([C])[C][C][C]C12[C];319.2599:[C]([C]C([C])=[C]C(=O)O[C])[C]1C(=[C])[C][C][C]2C([C])([C])[C][C][C]C12[C];321.2277:[C]([C]C([C])=[C]C(=O)O[C][C][O])[C]C1([C])[C][C][C]C([C])([C])[C]1[C][C] 378.277009696 CNP0104136 C23H38O4 57.0707:[C4H8]+H+;85.1016:[C6H12]+H+;95.0853:[C7H11]+;109.1008:[C8H13]+;209.1138:[C12H16O3]+H+;303.2177:[C20H31O2]+;319.2599:[C21H33O2+H]+H+;321.2277:[C20H32O3]+H+ UHFFFAOYSA VBKSFYCGSRJRKA 201.69411614740463 57.0707_166.5;85.1016_196.1;95.0853_314.5;109.1008_181.3;209.1138_151.7;303.2177_148.0;319.2599_159.1;321.2277_273.8 8 24 1413 1413_CNP0104136 0.005354396766247338 0.9221923091918524 InChI=1S/C23H38O4/c1-14(2)15-8-9-22(3)10-11-23(4)17(20(15)22)13-18(25-5)16(12-19(23)24)21(26-6)27-7/h12,14,17-19,21,24H,8-11,13H2,1-7H3 1060.0;1244.0;348.0;1060.0;1060.0;1256.0;696.0;1244.0;1144.0;1144.0;1156.0 2 57.0707:[C]([C])([C])[C];77.0383:[C]1[C][C]=[C][C]1[C];85.1016:[C][C][C][C]([C])[C];89.0599:[C]([C])(O[C])O[C];91.0545:[C]1[C][C]=[C]C1([C])[C];95.0853:[C]1[C][C]=[C]C1([C])[C];109.1008:[C]1[C]C([C][C])=[C][C]1[C];209.1138:C1(=[C][C](C([C])([C])[C][C][C]1)[O])[C](O[C])O[C];303.2177:[C]1[C]C([C]([C])[C])=C2[C]3[C][C]([C]=[C][C](C3([C])[C][C]C12[C])[O])O[C];319.2599:[C]1[C]C([C]([C])[C])=C2[C]([C])C([C])([C][C]C12[C])[C][C]=[C][C](O[C])O[C];321.2277:[C]1[C]C([C]([C])[C])=C2[C]C([C])([C][C]C12[C])[C]([C]=[C][C](O[C])O[C])[O] 378.277009696 CNP0071501 C23H38O4 57.0707:[C4H7+H]+H+;77.0383:[C6H7-2H]+;85.1016:[C6H11+H]+H+;89.0599:[C4H7O2+H]+H+;91.0545:[C7H9-2H]+;95.0853:[C7H9+H]+H+;109.1008:[C8H11+H]+H+;209.1138:[C12H18O3-H]+;303.2177:[C20H31O2]+;319.2599:[C21H32O2+2H]+H+;321.2277:[C20H32O3]+H+ UHFFFAOYSA HKKOLWQOYBQKEY 201.28134372247112 57.0707_166.5;77.0383_188.7;85.1016_196.1;89.0599_251.6;91.0545_222.0;95.0853_314.5;109.1008_181.3;209.1138_151.7;303.2177_148.0;319.2599_159.1;321.2277_273.8 11 24 1413 1413_CNP0071501 0.005509372990451132 0.91918540845714 InChI=1S/C23H38O4/c1-15-7-8-18-22(4)11-6-10-21(2,3)17(22)9-12-23(18,5)19(15)20(26)27-14-16(25)13-24/h7,16-19,24-25H,6,8-14H2,1-5H3 696.0;360.0;696.0;448.0;1056.0;1392.0;1044.0;1044.0 2 57.0707:[C]([C])([C])[C];85.1016:[C]([C][C])[C]([C])[C];95.0853:[C]([C]=[C][C])[C][C][C];109.1008:[C]1[C][C][C]([C])[C][C]1[C];209.1138:[C]1[C]=C([C])[C](C(=O)O[C][C][O])C([C])([C])[C]1;303.2177:[C]1[C]=C([C])[C](C(=O)[O])C2([C])[C][C][C]3C([C])([C])[C][C][C]C3([C])[C]12;319.2599:[C]1[C]=C([C])[C](C(=O)O[C])C2([C])[C][C][C]3C([C])([C])[C][C][C]C3([C])[C]12;321.2277:[C]1[C][C]C2([C])[C]([C][C]C([C])([C]2[C])[C]C(=O)O[C][C]([C])[O])C1([C])[C] 378.277009696 CNP0216730 C23H38O4 57.0707:[C4H8]+H+;85.1016:[C6H12]+H+;95.0853:[C7H10]+H+;109.1008:[C8H13]+;209.1138:[C12H16O3]+H+;303.2177:[C20H31O2]+;319.2599:[C21H33O2+H]+H+;321.2277:[C20H32O3]+H+ UHFFFAOYSA MWAJABGHRMTDDP 200.62504566588316 57.0707_166.5;85.1016_196.1;95.0853_314.5;109.1008_181.3;209.1138_151.7;303.2177_148.0;319.2599_159.1;321.2277_273.8 8 24 1413 1413_CNP0216730 0.00601395874673905 0.9153887894863688 InChI=1S/C23H38O4/c1-16(2)19(5)15-21(25)18(4)9-8-13-23(7)22(27-23)11-10-17(3)12-14-26-20(6)24/h9,12,16,21-22,25H,5,8,10-11,13-15H2,1-4,6-7H3 896.0;448.0;808.0;360.0;708.0;708.0;796.0 2 57.0707:C([C])([C])=[C];85.1016:[C]([C])([C])C(=[C])[C];95.0853:[C]([C])([C])C(=[C])[C][C];209.1138:[C]([C][C]=[C][C]OC([C])=O)[C]1C([C])([C][C])O1;303.2177:[C]([C][C]C1([C])[C]([C][C]C([C])=[C][C])O1)=C([C])[C]([C]C(=[C])[C][C])[O];319.2599:[C]([C][C]C1([C])[C]([C][C]C([C])=[C][C])O1)=C([C])[C]([C]C(=[C])[C]([C])[C])[O];321.2277:[C]([C][C]C1([C])[C]([C][C]C([C])=[C][C][O])O1)=C([C])[C]([C]C(=[C])[C][C])[O] 378.277009696 CNP0299597 C23H38O4 57.0707:[C4H6+2H]+H+;85.1016:[C6H11+H]+H+;95.0853:[C7H10]+H+;209.1138:[C12H18O3-H]+;303.2177:[C20H32O2-H]+;319.2599:[C21H35O2]+;321.2277:[C20H32O3]+H+ UHFFFAOYSA FJKRTEHKFZYJAN 199.79638058114747 57.0707_166.5;85.1016_196.1;95.0853_314.5;209.1138_151.7;303.2177_148.0;319.2599_159.1;321.2277_273.8 7 24 1413 1413_CNP0299597 0.005287498917383406 0.8987919270815723 InChI=1S/C23H38O4/c1-16(12-15-27-18(3)24)11-14-22(4)17(2)9-10-20-19(22)8-7-13-23(20,5)21(25)26-6/h8,16-17,20H,7,9-15H2,1-6H3 696.0;796.0;708.0;448.0;348.0;708.0;1244.0;1144.0;1144.0 2 57.0707:[C][C][C][C];85.1016:[C][C][C]([C])[C][C];89.0599:[C]([C])OC([C])=O;91.0545:[C]=1[C][C][C]([C])[C][C]1;95.0853:[C]=1[C][C][C]([C])[C][C]1;109.1008:[C]=1[C][C][C]([C])[C]([C])[C]1;303.2177:[C]=1[C][C][C]([C])[C]2[C][C][C]([C])C([C])([C][C][C][C][C]OC([C])=O)C12;319.2599:[C]=1[C][C][C]([C])[C]2[C][C][C]([C])C([C])([C][C][C]([C])[C][C]OC([C])=O)C12;321.2277:[C]=1[C][C]C([C])([C]2[C][C][C]([C])C([C])([C][C][C][C][C][O])C12)C(=O)O[C] 378.277009696 CNP0151222 C23H38O4 57.0707:[C4H8]+H+;85.1016:[C6H12]+H+;89.0599:[C4H7O2+H]+H+;91.0545:[C7H9-2H]+;95.0853:[C7H9+H]+H+;109.1008:[C8H11+H]+H+;303.2177:[C20H32O2-H]+;319.2599:[C21H35O2]+;321.2277:[C20H32O3]+H+ UHFFFAOYSA QRTYKWKFBWMQFE 196.17388369723625 57.0707_166.5;85.1016_196.1;89.0599_251.6;91.0545_222.0;95.0853_314.5;109.1008_181.3;303.2177_148.0;319.2599_159.1;321.2277_273.8 9 24 1413 1413_CNP0151222 0.00559582236232276 0.8837594460632779 InChI=1S/C23H38O4/c1-16-9-11-23(4)19(15-26-17(2)24)7-6-8-20(23)22(16,3)12-10-18-13-21(25-5)27-14-18/h7,16,18,20-21H,6,8-15H2,1-5H3 696.0;796.0;1144.0;360.0;696.0;708.0;1244.0;1144.0;1144.0 2 57.0707:[C][C][C][C];85.1016:[C][C][C]([C])[C][C];89.0599:[C]([C])(O[C])O[C];91.0545:[C]=1[C][C][C][C]([C])[C]1;95.0853:[C]=1[C][C][C][C]([C])[C]1;109.1008:[C]=1[C][C][C]C([C])([C])[C]1;303.2177:[C]=1[C][C][C]2C([C])([C][C][C][C])[C]([C])[C][C]C2([C])C1[C]OC([C])=O;319.2599:[C]=1[C][C][C]2C([C])([C][C][C]3[C][C](O[C])O[C]3)[C]([C])[C][C]C2([C])C1[C];321.2277:[C]=1[C][C][C]2C([C])([C][C][C][C][O])[C]([C])[C][C]C2([C])C1[C]OC([C])=O 378.277009696 CNP0222608 C23H38O4 57.0707:[C4H8]+H+;85.1016:[C6H11+H]+H+;89.0599:[C4H8O2]+H+;91.0545:[C7H9-2H]+;95.0853:[C7H9+H]+H+;109.1008:[C8H11+H]+H+;303.2177:[C20H32O2-H]+;319.2599:[C21H35O2]+;321.2277:[C20H32O3]+H+ UHFFFAOYSA FAOCUOODXKJAGO 192.8928348870413 57.0707_166.5;85.1016_196.1;89.0599_251.6;91.0545_222.0;95.0853_314.5;109.1008_181.3;303.2177_148.0;319.2599_159.1;321.2277_273.8 9 24 1413 1413_CNP0222608 0.0063057464099019675 0.8814718550697126 InChI=1S/C23H38O4/c1-16(12-15-27-18(3)24)8-10-19-17(2)9-11-20-22(19,4)13-7-14-23(20,5)21(25)26-6/h16,19-20H,2,7-15H2,1,3-6H3 696.0;708.0;796.0;448.0;348.0;708.0;1044.0;1044.0 2 57.0707:[C]([C])([C])[C];85.1016:[C][C][C]([C])[C][C];89.0599:[C]([C])OC([C])=O;95.0853:[C]([C])[C]C(=[C])[C][C];109.1008:[C]([C][C]([C])[C])[C][C]=[C];303.2177:[C]([C][C][C][C]OC([C])=O)[C]1C(=[C])[C][C][C]2C1([C])[C][C][C][C]2[C];319.2599:[C]([C][C]([C])[C][C]OC([C])=O)[C]1C(=[C])[C][C][C]2C1([C])[C][C][C][C]2[C];321.2277:[C]([C][C][C][C][O])[C]1C(=[C])[C][C][C]2C1([C])[C][C][C]C2([C])C(=O)O[C] 378.277009696 CNP0332643 C23H38O4 57.0707:[C4H8]+H+;85.1016:[C6H12]+H+;89.0599:[C4H7O2+H]+H+;95.0853:[C7H11]+;109.1008:[C8H13]+;303.2177:[C20H32O2-H]+;319.2599:[C21H35O2]+;321.2277:[C20H32O3]+H+ UHFFFAOYSA XPGASJBKSKJWKV 192.3935362218033 57.0707_166.5;85.1016_196.1;89.0599_251.6;95.0853_314.5;109.1008_181.3;303.2177_148.0;319.2599_159.1;321.2277_273.8 8 24 1413 1413_CNP0332643 0.00525791921885353 0.8681206507675785 InChI=1S/C23H38O4/c1-16(14-21(25)26-6)8-10-19-17(2)9-11-20-22(4,15-27-18(3)24)12-7-13-23(19,20)5/h16,19-20H,2,7-15H2,1,3-6H3 696.0;796.0;1144.0;348.0;896.0;708.0;1044.0;1044.0 2 57.0707:[C]([C])([C])[C];85.1016:[C]([C][C]([C])[C])[C];89.0599:[C][C]C(=O)O[C];95.0853:[C]([C])[C]C(=[C])[C][C];109.1008:[C]([C][C][C])[C]C(=[C])[C];303.2177:[C]([C][C][C])[C]1C(=[C])[C][C][C]2C([C])([C][C][C]C12[C])[C]OC([C])=O;319.2599:[C]([C][C]([C])[C])[C]1C(=[C])[C][C][C]2C([C])([C][C][C]C12[C])[C]OC([C])=O;321.2277:[C]([C][C][C]C(=O)O[C])[C]1C(=[C])[C][C][C]2C([C])([C][C][C]C12[C])[C][O] 378.277009696 CNP0322314 C23H38O4 57.0707:[C4H8]+H+;85.1016:[C6H11+H]+H+;89.0599:[C4H6O2+2H]+H+;95.0853:[C7H11]+;109.1008:[C8H13]+;303.2177:[C20H32O2-H]+;319.2599:[C21H35O2]+;321.2277:[C20H32O3]+H+ UHFFFAOYSA DLKBIWZQBIBLDR 189.47944952268324 57.0707_166.5;85.1016_196.1;89.0599_251.6;95.0853_314.5;109.1008_181.3;303.2177_148.0;319.2599_159.1;321.2277_273.8 8 24 1413 1413_CNP0322314 0.005247627795777766 0.8668873721099077 InChI=1S/C23H38O4/c1-15(12-21(25)26-7)8-10-22(5)16(2)9-11-23(6)17(3)13-19(14-20(22)23)27-18(4)24/h13,15-16,19-20H,8-12,14H2,1-7H3 696.0;1144.0;796.0;348.0;896.0;708.0;1044.0;1156.0 2 57.0707:[C][C][C][C];85.1016:[C]([C])([C])[C]([C])[C];89.0599:[C][C]C(=O)O[C];95.0853:[C]([C])[C]([C])C([C])=[C];109.1008:C1([C])=[C][C][C][C][C]1[C];303.2177:[C]([C][C][C])C1([C])[C]([C])[C][C]C2([C])C([C])=[C][C]([C][C]12)OC([C])=O;319.2599:[C]([C][C]([C])[C])C1([C])[C]([C])[C][C]C2([C])C([C])=[C][C]([C][C]12)OC([C])=O;321.2277:[C]([C][C][C]C(=O)O[C])C1([C])[C]([C])[C][C]C2([C])C([C])=[C][C]([C][C]12)[O] 378.277009696 CNP0293129 C23H38O4 57.0707:[C4H8]+H+;85.1016:[C6H11+H]+H+;89.0599:[C4H6O2+2H]+H+;95.0853:[C7H11]+;109.1008:[C8H11+H]+H+;303.2177:[C20H32O2-H]+;319.2599:[C21H35O2]+;321.2277:[C20H32O3]+H+ UHFFFAOYSA HMSKDAMSHDREQJ 189.2102692411672 57.0707_166.5;85.1016_196.1;89.0599_251.6;95.0853_314.5;109.1008_181.3;303.2177_148.0;319.2599_159.1;321.2277_273.8 8 24 1413 1413_CNP0293129 0.005534909349930362 0.8656489246239584 InChI=1S/C19H34N6O2/c1-27-14-6-12-24(19(26)9-5-13-25-16-20-21-22-25)15-17-7-4-11-23-10-3-2-8-18(17)23/h16-18H,2-15H2,1H3 653.0;1201.0;1091.0;1178.0;448.0;665.0 2 57.0707:[C]([C][C])[C];80.0491:[C]1[C][C][N][C][C]1;195.1235:[C]([C][C]n1[c]nnn1)C([N][C][C][C])=O;303.2177:[C]1[C][C][C]2[C]([C][C][C]N2[C]1)[C]N([C])[C][C][C][C]n3[c]nnn3;319.2599:[C]1[C][C][C]2[C]([C][C][C]N2[C]1)[C]N([C][C][C])C([C][C][C]n[c][n])=O;321.2277:[C]1[C][C][C]2[C]([C][C][C]N2[C]1)[C]N([C])C([C][C][C]n3[c]nnn3)=O 378.2743243280001 CNP0393153 C19H34N6O2 57.0707:[C4H8]+H+;80.0491:[C5H8N-2H]+;195.1235:[C8H12N5O]+H+;303.2177:[C16H27N6]+;319.2599:[C18H30N4O]+H+;321.2277:[C16H27N6O+H]+H+ UHFFFAOYSA UGWBUAAGNNFKJR 188.9399607907312 57.0707_166.5;80.0491_166.5;195.1235_444.0;303.2177_148.0;319.2599_159.1;321.2277_273.8 6 24 1413 1413_CNP0393153 0.004531599851612989 0.8628914187388068 InChI=1S/C23H38O4/c1-21-10-8-15(24)12-14(21)4-5-16-17-6-7-19(23(3,27)13-20(25)26)22(17,2)11-9-18(16)21/h14-19,24,27H,4-13H2,1-3H3,(H,25,26) 1256.0;796.0;1592.0;348.0;1191.0;696.0;1044.0;1044.0 2 57.0707:[C][C][C][C];85.1016:[C][C][C][C]([C])[C];89.0599:[C]([C][C]([C])[O])[O];95.0853:[C]1[C][C]C([C])([C])[C]1;109.1008:[C]1[C][C]C([C])([C][C])[C]1;303.2177:[C]1[C][C]2[C][C]([C][C][C]2[C]3[C][C]C4([C])[C]([C][C][C]4[C]([C])[O])[C]13)[O];319.2599:[C]1[C][C]2[C][C]([C][C]C2([C])[C]3[C][C]C4([C])[C]([C][C][C]4[C]([C])[O])[C]13)[O];321.2277:[C]1[C][C]C([C])([C])[C]2[C][C]C3([C])[C]([C][C][C]3C([C])([C]C(=O)[O])[O])[C]12 378.277009696 CNP0156102 C23H38O4 57.0707:[C4H6+2H]+H+;85.1016:[C6H10+2H]+H+;89.0599:[C4H7O2+H]+H+;95.0853:[C7H11]+;109.1008:[C8H13]+;303.2177:[C20H32O2-H]+;319.2599:[C21H35O2]+;321.2277:[C20H32O3]+H+ UHFFFAOYSA RAJWFJLYEVWRML 188.3380966411892 57.0707_166.5;85.1016_196.1;89.0599_251.6;95.0853_314.5;109.1008_181.3;303.2177_148.0;319.2599_159.1;321.2277_273.8 8 24 1413 1413_CNP0156102 0.004668169752601911 0.8609625406631931 InChI=1S/C23H38O4/c1-15(24)27-20-9-8-18-17-7-6-16-14-23(25-4,26-5)13-12-21(16,2)19(17)10-11-22(18,20)3/h16-20H,6-14H2,1-5H3 1492.0;796.0;1592.0;360.0;696.0;708.0;1056.0;1056.0 2 57.0707:[C]([C])[C][C];85.1016:[C][C][C][C]([C])[C];89.0599:[C]([C])(O[C])O[C];95.0853:[C]1[C][C]C([C])([C])[C]1;109.1008:[C]1[C][C]C([C])([C][C])[C]1;303.2177:[C]1[C][C]([C])C([C])([C][C])[C]2[C][C]C3([C])[C]([C][C][C]3OC([C])=O)[C]12;319.2599:[C]1[C][C]2[C]C([C][C]C2([C])[C]3[C][C]C4([C])[C]([C][C][C]4)[C]13)(O[C])O[C];321.2277:[C]1[C][C]2[C]C([C][C][C]2[C]3[C][C]C4([C])[C]([C][C][C]4[O])[C]13)(O[C])O[C] 378.277009696 CNP0056159 C23H38O4 57.0707:[C4H7+H]+H+;85.1016:[C6H10+2H]+H+;89.0599:[C4H8O2]+H+;95.0853:[C7H11]+;109.1008:[C8H13]+;303.2177:[C20H32O2-H]+;319.2599:[C21H35O2]+;321.2277:[C20H32O3]+H+ UHFFFAOYSA WEMQGMZMEXLVDS 187.9170920773184 57.0707_166.5;85.1016_196.1;89.0599_251.6;95.0853_314.5;109.1008_181.3;303.2177_148.0;319.2599_159.1;321.2277_273.8 8 24 1413 1413_CNP0056159 0.004943101787153171 0.8603255632476854 InChI=1S/C23H38O4/c1-7-12-27-20(26)18-14(2)8-9-17-22(18,5)11-10-16-21(3,4)19(25)15(24)13-23(16,17)6/h8,15-19,24-25H,7,9-13H2,1-6H3 1492.0;720.0;1492.0;448.0;696.0;460.0;1392.0;1144.0 2 57.0707:[C]([C])([C])[C];85.1016:[C][C][C][C]([C])[C];89.0599:[C]([C])[C]O[C]=O;95.0853:[C]([C]=[C][C])[C][C][C];109.1008:[C]1[C]=C([C])[C][C]([C])[C]1;303.2177:[C]1[C]=C([C])[C]([C]=O)C2([C])[C][C][C]3C([C])([C])[C]([C][C]C3([C])[C]12)[O];319.2599:[C]([C])[C]OC([C]1C([C])=[C][C][C]2C1([C])[C][C][C]([C]([C])[C])C2([C])[C])=O;321.2277:[C]1[C]=C([C])[C]([C]=O)C2([C])[C][C][C]3C([C])([C])[C]([C]([C]C3([C])[C]12)[O])[O] 378.277009696 CNP0197129 C23H38O4 57.0707:[C4H7+H]+H+;85.1016:[C6H11+H]+H+;89.0599:[C4H7O2+H]+H+;95.0853:[C7H10]+H+;109.1008:[C8H11+H]+H+;303.2177:[C20H30O2]+H+;319.2599:[C21H34O2]+H+;321.2277:[C20H31O3+H]+H+ UHFFFAOYSA IXDOKLSVJJFDAR 187.7780628652589 57.0707_166.5;85.1016_196.1;89.0599_251.6;95.0853_314.5;109.1008_181.3;303.2177_148.0;319.2599_159.1;321.2277_273.8 8 24 1413 1413_CNP0197129 0.00540476113328091 0.8574843355273599 InChI=1S/C23H38O4/c1-15(25)27-19-9-10-21(4)17(20(19,2)3)8-11-22-12-16(6-7-18(21)22)23(13-22,14-24)26-5/h16-19,24H,6-14H2,1-5H3 1156.0;796.0;1156.0;360.0;696.0;708.0;1392.0;1392.0 2 57.0707:[C]([C])([C])[C];85.1016:[C][C][C][C]([C])[C];89.0599:[C]([C])([C][O])O[C];95.0853:[C]1[C][C][C][C]([C])[C]1;109.1008:[C]1[C][C][C]C([C])([C])[C]1;303.2177:[C]1[C][C][C]C2([C][C][C]3C([C])([C])[C]([C][C]C3([C])[C]12)OC([C])=O)[C];319.2599:[C]1[C][C]2[C]C3([C][C][C]4C([C])([C])[C][C][C]C4([C])[C]13)[C]C2([C][O])O[C];321.2277:[C]1[C][C]2[C]C3([C][C][C]4[C]([C])[C]([C][C]C4([C])[C]13)[O])[C]C2([C][O])O[C] 378.277009696 CNP0264446 C23H38O4 57.0707:[C4H7+H]+H+;85.1016:[C6H11+H]+H+;89.0599:[C4H8O2]+H+;95.0853:[C7H10]+H+;109.1008:[C8H12]+H+;303.2177:[C20H32O2-H]+;319.2599:[C21H35O2]+;321.2277:[C20H32O3]+H+ UHFFFAOYSA MLWZOEODCMKKCC 187.1579252565753 57.0707_166.5;85.1016_196.1;89.0599_251.6;95.0853_314.5;109.1008_181.3;303.2177_148.0;319.2599_159.1;321.2277_273.8 8 24 1413 1413_CNP0264446 0.004924411044366955 0.8362882455858215 InChI=1S/C23H38O4/c1-14(24)18-9-12-23(26)20-6-5-16-13-17(27-15(2)25)7-10-21(16,3)19(20)8-11-22(18,23)4/h14,16-20,24,26H,5-13H2,1-4H3 1156.0;808.0;1592.0;360.0;696.0;1056.0;1056.0 2 57.0707:[C][C][C][C];85.1016:[C][C][C][C]([C])[C];95.0853:[C]1[C][C][C][C][C]1[C];109.1008:[C]1[C][C][C][C]([C])[C]1[C];303.2177:[C]1[C][C]2[C][C][C][C]C2([C])[C]3[C][C]C4([C])[C]([C][C]C4([C]13)[O])[C][O];319.2599:[C]1[C][C]2[C][C][C][C]C2([C])[C]3[C][C]C4([C])[C]([C][C]C4([C]13)[O])[C]([C])[O];321.2277:[C]1[C][C]2[C][C]([C][C]C2([C])[C]3[C][C][C]([C])C([C][C])([C]13)[O])OC([C])=O 378.277009696 CNP0173450 C23H38O4 57.0707:[C4H7+H]+H+;85.1016:[C6H10+2H]+H+;95.0853:[C7H11]+;109.1008:[C8H13]+;303.2177:[C20H32O2-H]+;319.2599:[C21H35O2]+;321.2277:[C20H32O3]+H+ UHFFFAOYSA WXPLTPNJECKYBN 182.5315827653503 57.0707_166.5;85.1016_196.1;95.0853_314.5;109.1008_181.3;303.2177_148.0;319.2599_159.1;321.2277_273.8 7 24 1413 1413_CNP0173450 0.004894946412100844 0.8281816040957473 InChI=1S/C23H38O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(2)19-23(3)20(26-27-22)18-21(24)25-23/h6-9,20H,4-5,10-19H2,1-3H3 612.0;1068.0;696.0;808.0;1156.0;954.0;348.0;348.0;1054.0 2 57.0707:[C]([C])[C][C];85.1016:[C]([C])[C][C][C][C];89.0599:[C]([C])[C]([C])O[O];95.0853:[C]([C])[C][C]=[C][C]=[C];109.1008:[C]([C])[C][C]=[C][C]=[C][C];209.1138:[C]([C])[C][C]C([C])([C]C1([C])[C][C]C(=O)O1)[O];303.2177:[C](=[C])[C]=[C][C][C][C][C][C][C][C][C][C]([C])[C]C1([C])[C][C]C(=O)O1;319.2599:[C]([C])[C][C]=[C][C]=[C][C][C][C][C][C][C][C][C]C1([C])[C][C]([C])[C]OO1;321.2277:[C](=[C])[C]=[C][C][C][C][C][C][C][C][C]C([C])([C]C1([C])[C][C]C(=O)O1)[O] 378.277009696 CNP0122270 C23H38O4 57.0707:[C4H8]+H+;85.1016:[C6H12]+H+;89.0599:[C4H7O2+H]+H+;95.0853:[C7H11]+;109.1008:[C8H13]+;209.1138:[C12H19O3-2H]+;303.2177:[C20H31O2]+;319.2599:[C21H36O2-H]+;321.2277:[C20H31O3+H]+H+ UHFFFAOYSA GMLLVOJRMHMDIV 180.76219510516864 57.0707_166.5;85.1016_196.1;89.0599_251.6;95.0853_314.5;109.1008_181.3;209.1138_151.7;303.2177_148.0;319.2599_159.1;321.2277_273.8 9 24 1413 1413_CNP0122270 0.004819453111591269 0.8236870691896602 InChI=1S/C23H38O4/c1-19(2)10-7-11-22(6)16(19)9-8-15(24)18-21(5,12-13-23(18,22)25)17-14-26-20(3,4)27-17/h16-18,25H,7-14H2,1-6H3 696.0;696.0;820.0;708.0;1056.0;720.0;1592.0;1044.0;1056.0 2 57.0707:[C]([C])([C])[C];85.1016:[C]([C][C])[C]([C])[C];89.0599:C([C])([C])(O[C])[O];95.0853:[C]([C][C])C([C])([C])[C];109.1008:[C]1[C][C][C]([C])[C][C]1[C];209.1138:[C]1[C]C([C])([C]2[C]OC([C])([C])O2)[C]([C]=O)[C]1;303.2177:[C]1[C]C([C]2C([C])([C][C]C2(C3([C])[C][C][C]C([C])([C])[C]13)[O])[C][C])=O;319.2599:[C]1[C][C]C([C])([C]([C])C1([C])[C])[C]2[C][C]C([C])([C]3[C]OC([C])([C])O3)[C]2;321.2277:[C]1[C]C([C]2C([C])([C][C]C2(C3([C])[C][C][C]C([C])([C])[C]13)[O])[C]([C])[O])=O 378.277009696 CNP0201264 C23H38O4 57.0707:[C4H8]+H+;85.1016:[C6H12]+H+;89.0599:[C4H8O2]+H+;95.0853:[C7H13-2H]+;109.1008:[C8H13]+;209.1138:[C12H16O3]+H+;303.2177:[C20H32O2-H]+;319.2599:[C21H34O2]+H+;321.2277:[C20H32O3]+H+ UHFFFAOYSA OGGVNSPJFFMXQJ 179.7812001258269 57.0707_166.5;85.1016_196.1;89.0599_251.6;95.0853_314.5;109.1008_181.3;209.1138_151.7;303.2177_148.0;319.2599_159.1;321.2277_273.8 9 24 1413 1413_CNP0201264 0.005085262085369171 0.8209296002065907 InChI=1S/C23H38O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22(25)20(24)18-21(27-2)23(19)26/h18,25H,3-17H2,1-2H3 348.0;348.0;1156.0;1056.0;796.0;1408.0;1408.0;708.0;1044.0 2 57.0707:[C]([C])[C][C];85.1016:[C]([C])[C][C][C][C];95.0853:[C]([C])[C][C][C][C][C];109.1008:[C]([C])[C][C][C][C][C][C];149.0113:[C]([C])C1=C(C([C]=[C]C1=O)=O)[O];209.1138:[C]([C])[C][C][C][C][C][C]C(=C([C]=O)[O])[C]=O;303.2177:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C]C(=[C][C]=O)[C]=O;319.2599:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]=C(C([C]=[C])=O)[O];321.2277:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C]C(=C([C]=O)[O])[C]=O 378.277009696 CNP0125193 C23H38O4 57.0707:[C4H9]+;85.1016:[C6H13]+;95.0853:[C7H12-H]+;109.1008:[C8H14-H]+;149.0113:[C8H5O3]+;209.1138:[C12H17O3]+;303.2177:[C20H32O2-H]+;319.2599:[C21H34O2]+H+;321.2277:[C20H34O3-H]+ UHFFFAOYSA WQIANGZKDMBPFV 179.1793440306794 57.0707_166.5;85.1016_196.1;95.0853_314.5;109.1008_181.3;149.0113_162.8;209.1138_151.7;303.2177_148.0;319.2599_159.1;321.2277_273.8 9 24 1413 1413_CNP0125193 0.00466152750428135 0.8185079869514267 InChI=1S/C23H38O4/c1-7-25-17-13-22(14-26-17)11-12-23(27-22)16(3)18(24)15(2)19-20(4,5)9-8-10-21(19,23)6/h15-17,19H,7-14H2,1-6H3 696.0;808.0;696.0;696.0;1180.0;708.0;1592.0;1044.0;1056.0 2 57.0707:[C]([C])([C])[C];85.1016:[C]([C][C])[C]([C])[C];89.0599:[C]([C])O[C]O[C];95.0853:[C]([C])[C]C([C])([C])[C];109.1008:[C]1[C][C][C]([C])[C][C]1[C];209.1138:[C]1[C]C2([C][C]O[C]2)O[C]1[C]([C])C([C][C])=O;303.2177:[C]1[C][C]C2([C])[C]([C]([C])C([C]([C])C32[C][C]C([C])([C])O3)=O)C1([C])[C];319.2599:[C]1[C][C]C2([C])[C]([C]([C])C([C]([C])C32[C][C]C([C][C])([C])O3)=O)C1([C])[C];321.2277:[C]1[C][C]C2([C])[C]([C]([C])C([C]([C])C32[C][C]C([C])([C][O])O3)=O)C1([C])[C] 378.277009696 CNP0193360 C23H38O4 57.0707:[C4H8]+H+;85.1016:[C6H12]+H+;89.0599:[C4H8O2]+H+;95.0853:[C7H13-2H]+;109.1008:[C8H13]+;209.1138:[C12H17O3]+;303.2177:[C20H32O2-H]+;319.2599:[C21H33O2+H]+H+;321.2277:[C20H32O3]+H+ UHFFFAOYSA PIERVVMAODGPOO 178.6507931361239 57.0707_166.5;85.1016_196.1;89.0599_251.6;95.0853_314.5;109.1008_181.3;209.1138_151.7;303.2177_148.0;319.2599_159.1;321.2277_273.8 9 24 1413 1413_CNP0193360 0.005280383889644042 0.8146786432360101 InChI=1S/C23H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-18-20(24)22(26)23(27)21(19)25/h18,26-27H,2-17H2,1H3 348.0;348.0;1244.0;796.0;1044.0;1044.0;1044.0;708.0;1044.0 2 57.0707:[C]([C])[C][C];85.1016:[C]([C])[C][C][C][C];95.0853:[C]([C])[C][C][C][C]=[C];109.1008:[C]([C])[C][C][C][C][C]=[C];149.0113:[C]([C])C1=[C]C([C]=C(C1=O)[O])=O;209.1138:[C]([C])[C][C][C][C][C]C(=[C])C(C(=[C][O])[O])=O;303.2177:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C]C(=[C][C]=O)[C]=O;319.2599:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]C(=[C][C]=O)[C]=O;321.2277:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C]C(=[C])C(C(=[C][O])[O])=O 378.277009696 CNP0199477 C23H38O4 57.0707:[C4H9]+;85.1016:[C6H13]+;95.0853:[C7H11]+;109.1008:[C8H13]+;149.0113:[C8H5O3]+;209.1138:[C12H17O3]+;303.2177:[C20H33O2-2H]+;319.2599:[C21H36O2-H]+;321.2277:[C20H33O3]+ UHFFFAOYSA OQACHSQOSJXQFV 177.8149854190874 57.0707_166.5;85.1016_196.1;95.0853_314.5;109.1008_181.3;149.0113_162.8;209.1138_151.7;303.2177_148.0;319.2599_159.1;321.2277_273.8 9 24 1413 1413_CNP0199477 0.0045882168199104885 0.7975881173264822 InChI=1S/C23H38O4/c1-20(2)17-11-16(24)14-12-22(5,19-13-26-21(3,4)27-19)9-7-15(14)23(17,6)10-8-18(20)25/h12,15-19,24-25H,7-11,13H2,1-6H3 1144.0;820.0;1256.0;708.0;1392.0;696.0;1244.0;1144.0;1044.0 2 57.0707:[C]([C])[C][C];85.1016:[C][C][C][C]([C])[C];89.0599:C([C])([C])(O[C])[O];91.0545:[C]1[C][C][C]=[C][C]1[C];95.0853:[C]1[C][C][C]=[C][C]1[C];209.1138:[C]1[C][C]C(=[C]C1([C])[C]2[C]O[C]([C])O2)[C][O];303.2177:[C]1[C][C]2C(=[C]C1([C])[C][C])[C]([C][C]3C([C])([C])[C]([C][C]C23[C])[O])[O];319.2599:[C]1[C][C]([C]=[C]C1([C])[C]2[C]OC([C])([C])O2)C([C])([C][C])[C]([C])[C]([C])[C];321.2277:[C]1[C][C]2C(=[C]C1([C])[C]3[C]OC([C])([C])O3)[C]([C][C]([C]([C])[C])[C]2[C])[O] 378.277009696 CNP0396091 C23H38O4 57.0707:[C4H7+H]+H+;85.1016:[C6H10+2H]+H+;89.0599:[C4H8O2]+H+;91.0545:[C7H9-2H]+;95.0853:[C7H9+H]+H+;209.1138:[C12H17O3]+;303.2177:[C20H32O2-H]+;319.2599:[C21H34O2]+H+;321.2277:[C20H32O3]+H+ UHFFFAOYSA VRLDAMQNTHAYBJ 174.08473958456284 57.0707_166.5;85.1016_196.1;89.0599_251.6;91.0545_222.0;95.0853_314.5;209.1138_151.7;303.2177_148.0;319.2599_159.1;321.2277_273.8 9 24 1413 1413_CNP0396091 0.006452064974701933 0.7842292206190875 InChI=1S/C23H38O4/c1-16-6-7-17-20(4)14-25-19(2,3)26-18(20)8-9-21(17,5)23(16)11-10-22(27-23)12-13-24-15-22/h16-18H,6-15H2,1-5H3 696.0;820.0;1616.0;708.0;1416.0;696.0;1492.0;1404.0;1504.0 2 57.0707:[C][C][C][C];85.1016:[C][C][C][C]([C])[C];89.0599:C([C])([C])(O[C])[O];95.0853:[C]([C][C][C])[C][C][C];109.1008:[C]1[C][C]([C])[C][C]([C])[C]1;209.1138:[C]([C][C][O])[C]([C])[C]1[C][C]C2([C][C]O[C]2)O1;303.2177:[C]1[C][C]([C])C2([C][C]C3([C][C]O[C]3)O2)C4([C])[C][C][C]C([C])([C])[C]14;319.2599:[C]1[C][C]([C])C2([C][C][C]([C])O2)C3([C])[C][C][C](C([C])([C])[C]13)O[C]([C])[C];321.2277:[C]1[C][C]([C])C2([C][C][C]O2)C3([C])[C][C][C]4C([C])([C]OC([C])([C])O4)[C]13 378.277009696 CNP0386780 C23H38O4 57.0707:[C4H8]+H+;85.1016:[C6H10+2H]+H+;89.0599:[C4H8O2]+H+;95.0853:[C7H12-H]+;109.1008:[C8H12]+H+;209.1138:[C12H18O3-H]+;303.2177:[C20H32O2-H]+;319.2599:[C21H34O2]+H+;321.2277:[C20H32O3]+H+ UHFFFAOYSA QETHKRDIJLVIMV 171.16897391062173 57.0707_166.5;85.1016_196.1;89.0599_251.6;95.0853_314.5;109.1008_181.3;209.1138_151.7;303.2177_148.0;319.2599_159.1;321.2277_273.8 9 24 1413 1413_CNP0386780 0.005313745946112627 0.7833122718115086 InChI=1S/C23H38O4/c1-18(17(25)27-5)8-6-9-20(3)19(18,2)11-12-22-10-7-16(13-21(20,22)4)23(26,14-22)15-24/h16,24,26H,6-15H2,1-5H3 1144.0;796.0;1592.0;348.0;1492.0;1244.0;1392.0;1392.0 2 57.0707:[C]([C])[C][C];85.1016:[C][C][C]([C])[C][C];89.0599:[C]([C])[C]([C][O])[O];95.0853:[C]1[C][C][C][C]([C])[C]1;109.1008:[C]1[C][C][C][C]([C])[C]1[C];303.2177:[C]1[C][C]C2([C])C([C])([C][C][C]3[C][C][C][C]C23[C])C1([C])C(=O)O[C];319.2599:[C]1[C][C]C2([C])C([C])([C][C]C34[C][C][C]([C]C23[C])C([C]4)([C][O])[O])[C]1[C];321.2277:[C]1[C][C]2[C]C3([C])[C]([C])C([C])([C][C]C13[C][C]2[O])C([C])([C])C(=O)O[C] 378.277009696 CNP0331932 C23H38O4 57.0707:[C4H7+H]+H+;85.1016:[C6H10+2H]+H+;89.0599:[C4H7O2+H]+H+;95.0853:[C7H10]+H+;109.1008:[C8H12]+H+;303.2177:[C20H32O2-H]+;319.2599:[C21H35O2]+;321.2277:[C20H30O3+2H]+H+ UHFFFAOYSA YMOUBIDEGPSLHS 170.9688370343167 57.0707_166.5;85.1016_196.1;89.0599_251.6;95.0853_314.5;109.1008_181.3;303.2177_148.0;319.2599_159.1;321.2277_273.8 8 24 1413 1413_CNP0331932 0.004718608446725897 0.7741031812164829 InChI=1S/C23H38O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-21(25)20(24)18(2)23(27-3)22(19)26/h25H,4-17H2,1-3H3 348.0;348.0;1420.0;1056.0;1044.0;1408.0;1408.0;708.0;1044.0 2 57.0707:[C]([C])[C][C];85.1016:[C]([C])[C][C][C][C];95.0853:[C]([C])[C][C][C][C][C];109.1008:[C]([C])[C][C][C][C][C][C];149.0113:C=1([C])C(C(=C([C])C([C]1)=O)[O])=O;209.1138:[C]([C])[C][C][C][C][C][C]C(=C([C]=O)[O])[C]=O;303.2177:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C]C(=[C])C([C]O[C])=O;319.2599:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C]=C(C(C([C])=[C])=O)[O];321.2277:[C]([C])[C][C][C][C][C][C][C][C][C][C][C]C(=[C][O])C(C(=[C][C])O[C])=O 378.277009696 CNP0259219 C23H38O4 57.0707:[C4H9]+;85.1016:[C6H13]+;95.0853:[C7H12-H]+;109.1008:[C8H14-H]+;149.0113:[C8H5O3]+;209.1138:[C12H17O3]+;303.2177:[C20H32O2-H]+;319.2599:[C21H34O2]+H+;321.2277:[C20H33O3]+ UHFFFAOYSA KSJRZOCXJGLPOU 168.95882446865875 57.0707_166.5;85.1016_196.1;95.0853_314.5;109.1008_181.3;149.0113_162.8;209.1138_151.7;303.2177_148.0;319.2599_159.1;321.2277_273.8 9 24 1413 1413_CNP0259219 0.004549070079153033 0.7733169527335149 InChI=1S/C23H38O4/c1-15(2)21(26)27-14-16(3)8-10-18-17(20(24)25)9-11-19-22(4,5)12-7-13-23(18,19)6/h9,15-16,18-19H,7-8,10-14H2,1-6H3,(H,24,25) 696.0;696.0;1144.0;460.0;696.0;1191.0;1592.0;1044.0;1320.0 2 57.0707:[C]([C])([C])[C];85.1016:[C]([C][C])[C]([C])[C];89.0599:[C]([C])([C])C(=O)[O];95.0853:[C]([C][C])C([C])([C])[C];109.1008:[C]1[C][C][C]([C])[C][C]1[C];209.1138:[C]([C][C]([C])[C]OC([C]([C])[C])=O)[C][C][C]=O;303.2177:[C]([C][C]([C])[C]OC([C]([C])[C])=O)[C]1[C]=[C][C][C](C([C])([C])[C])[C]1[C];319.2599:[C]([C][C]([C])[C]OC([C]([C])[C])=O)[C]1[C]=[C][C][C]2[C]([C])[C][C][C]C12[C];321.2277:[C]([C][C]([C])[C]O[C]=O)[C]1C(=[C][C][C]2C([C])([C])[C][C][C]C12[C])[C][O] 378.277009696 CNP0323283 C23H38O4 57.0707:[C4H8]+H+;85.1016:[C6H12]+H+;89.0599:[C4H7O2+H]+H+;95.0853:[C7H13-2H]+;109.1008:[C8H13]+;209.1138:[C12H17O3]+;303.2177:[C20H32O2-H]+;319.2599:[C21H34O2]+H+;321.2277:[C20H31O3+H]+H+ UHFFFAOYSA VPUKVOBLJNBJCS 168.7872191278341 57.0707_166.5;85.1016_196.1;89.0599_251.6;95.0853_314.5;109.1008_181.3;209.1138_151.7;303.2177_148.0;319.2599_159.1;321.2277_273.8 9 24 1413 1413_CNP0323283 0.005206116877962748 0.7685676246225722 InChI=1S/C23H38O4/c1-4-6-7-8-9-10-11-12-21(27-5-2)18-20(24)15-13-19-14-16-22(25)23(17-19)26-3/h14,16-17,21,25H,4-13,15,18H2,1-3H3 348.0;1772.0;348.0;720.0;920.0;908.0;908.0 2 57.0707:[C]([C])[C][C];77.0383:[C][C]c([c][c])[c];85.1016:[C]([C])[C][C][C][C];209.1138:[C]([C]c1[c][c]c(c([c]1)O[C])[O])C([C][C])=O;303.2177:[C]([C])[C][C][C][C][C][C][C][C][C]C([C][C]c1[c][c]c([c][c]1)[O])=O;319.2599:[C]([C])[C][C][C][C][C][C][C][C][C]C([C][C]c1[c][c][c]c([c]1)O[C])=O;321.2277:[C]([C])[C][C][C][C][C][C][C][C]C([C][C]c1[c][c]c(c([c]1)O[C])[O])=O 378.277009696 CNP0194235 C23H38O4 57.0707:[C4H9]+;77.0383:[C6H7-2H]+;85.1016:[C6H13]+;209.1138:[C12H14O3+2H]+H+;303.2177:[C20H30O2]+H+;319.2599:[C21H32O2+2H]+H+;321.2277:[C20H30O3+2H]+H+ UHFFFAOYSA IIMWZRCCMNNCLQ 167.75061197505147 57.0707_166.5;77.0383_188.7;85.1016_196.1;209.1138_151.7;303.2177_148.0;319.2599_159.1;321.2277_273.8 7 24 1413 1413_CNP0194235 0.004347410045539495 0.7669125471450239 InChI=1S/C23H38O4/c1-17(2)14-12-10-8-6-4-5-7-9-11-13-15-19-18(3)20(24)16-21(25)22(19)23(26)27/h16-17,24-25H,4-15H2,1-3H3,(H,26,27) 348.0;348.0;1684.0;796.0;1191.0;1572.0;1572.0;708.0;1191.0 2 57.0707:[C]([C])([C])[C];85.1016:[C]([C])[C][C]([C])[C];95.0853:[C]([C])[C][C][c][c][C];109.1008:[C]([C])[C][C][C][c][c][C];149.0113:c1([C])[c]c(c([c][c]1)[O])C(=O)[O];209.1138:[C]([C])[C][C]c1c([C])c([c]c(c1[C][O])[O])[O];303.2177:[C]([C][C][C][C][C][C][C]([C])[C])[C][C][C][C][C][c]c([c][c])C(=O)[O];319.2599:[C]([C][C][C][C][C][C][C][C])[C][C][C][C][C]c1c([C])c([c]c([c]1)[O])[O];321.2277:[C]([C][C][C][C][C][C])[C][C][C][C][C]c1c([C])c([c]c(c1[C][O])[O])[O] 378.277009696 CNP0092306 C23H38O4 57.0707:[C4H9]+;85.1016:[C6H13]+;95.0853:[C7H11]+;109.1008:[C8H13]+;149.0113:[C8H5O3]+;209.1138:[C12H15O3+H]+H+;303.2177:[C20H32O2-H]+;319.2599:[C21H33O2+H]+H+;321.2277:[C20H31O3+H]+H+ UHFFFAOYSA SHGANJUZWKBSPW 167.38936821350063 57.0707_166.5;85.1016_196.1;95.0853_314.5;109.1008_181.3;149.0113_162.8;209.1138_151.7;303.2177_148.0;319.2599_159.1;321.2277_273.8 9 24 1413 1413_CNP0092306 0.004269843927732152 0.7500857569888911 InChI=1S/C23H38O4/c1-20(2)26-13-19(27-20)21(3)9-8-17-15(10-21)6-7-18-22(4,14-24)11-16(25)12-23(17,18)5/h10,16-19,24-25H,6-9,11-14H2,1-5H3 1144.0;820.0;1616.0;708.0;1256.0;696.0;1244.0;1144.0;1144.0 2 57.0707:[C]([C])[C][C];85.1016:[C]([C])[C]([C])[C][C];89.0599:C([C])([C])(O[C])[O];91.0545:[C]1[C][C][C]=[C][C]1[C];95.0853:[C]1[C][C][C]=[C][C]1[C];109.1008:[C]1[C][C]C([C])=[C][C]1[C];303.2177:[C]1[C]C2=[C]C([C])([C][C][C]2C3([C])[C][C]([C]C([C])([C][O])[C]13)[O])[C][C];319.2599:[C]1[C]C2=[C]C([C])([C][C][C]2[C]([C])[C]1C([C])([C])[C])[C]3[C]OC([C])([C])O3;321.2277:[C]1[C]C2=[C]C([C])([C][C][C]2C([C])([C][C]([C])[O])[C]1)[C]3[C]OC([C])([C])O3 378.277009696 CNP0327739 C23H38O4 57.0707:[C4H7+H]+H+;85.1016:[C6H10+2H]+H+;89.0599:[C4H8O2]+H+;91.0545:[C7H9-2H]+;95.0853:[C7H9+H]+H+;109.1008:[C8H11+H]+H+;303.2177:[C20H32O2-H]+;319.2599:[C21H32O2+2H]+H+;321.2277:[C20H32O3]+H+ UHFFFAOYSA RFVIIASIYASSNN 163.7166863884586 57.0707_166.5;85.1016_196.1;89.0599_251.6;91.0545_222.0;95.0853_314.5;109.1008_181.3;303.2177_148.0;319.2599_159.1;321.2277_273.8 9 24 1413 1413_CNP0327739 0.006601923983490582 0.7378153285335333 InChI=1S/C23H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)27-22(20-24)21-25/h3-4,6-7,9-10,12-13,22,24-25H,2,5,8,11,14-21H2,1H3 448.0;360.0;696.0;908.0;1160.0;1172.0;348.0;348.0;896.0 2 57.0707:[C]([C])[C]=[C];85.1016:[C]([C])[C][C][C][C];89.0599:[C]([C])[C]C(=O)[O];91.0545:[C](=[C])[C][C]=[C][C][C];95.0853:[C]([C])[C]=[C][C][C]=[C];109.1008:[C]([C])[C]=[C][C][C]=[C][C];209.1138:[C]([C])=[C][C][C][C][C][C][C]C(=O)O[C][C][O];303.2177:[C]([C])[C]=[C][C][C]=[C][C][C]=[C][C][C]=[C][C][C][C][C][C][C]C(=O)[O];321.2277:[C]([C])[C]=[C][C][C]=[C][C][C]=[C][C][C][C][C][C][C]C(=O)O[C]([C])[C][O] 378.277009696 CNP0352733 C23H38O4 57.0707:[C4H7+H]+H+;85.1016:[C6H12]+H+;89.0599:[C4H6O2+2H]+H+;91.0545:[C7H9-2H]+;95.0853:[C7H11]+;109.1008:[C8H13]+;209.1138:[C12H19O3-2H]+;303.2177:[C20H31O2]+;321.2277:[C20H30O3+2H]+H+ UHFFFAOYSA JCKNHZDBFKYTQU 161.03849410369617 57.0707_166.5;85.1016_196.1;89.0599_251.6;91.0545_222.0;95.0853_314.5;109.1008_181.3;209.1138_151.7;303.2177_148.0;321.2277_273.8 9 24 1413 1413_CNP0352733 0.005322415269515511 0.7296236665379734 InChI=1S/C23H38O4/c1-15-9-14-23(5)16(2)7-6-8-19(23)18(15)10-12-22(4)13-11-20(26-27-22)17(3)21(24)25/h15,17-20H,2,6-14H2,1,3-5H3,(H,24,25) 696.0;1144.0;1144.0;1156.0;696.0;1056.0;1244.0;1144.0;696.0 2 57.0707:[C][C][C][C];85.1016:[C][C][C]([C])[C][C];89.0599:C([C])([C])([C])O[O];91.0545:[C]1[C][C][C][C]C1=[C];95.0853:[C]1[C][C][C][C]C1=[C];109.1008:[C]1[C][C][C][C]([C])C1=[C];303.2177:[C]([C][C]1[C]([C])[C][C]C([C])(C(=[C])[C])[C]1)C2([C])[C][C][C]([C][C])OO2;319.2599:[C]1[C][C][C]2[C]([C][C][C]3[C][C][C]([C][C])OO3)[C]([C])[C][C]C2([C])C1=[C];321.2277:[C]([C])[C]1[C]([C][C]C2([C])[C][C][C]([C]([C])[C]=O)OO2)[C]([C])[C][C][C]1[C] 378.277009696 CNP0078172 C23H38O4 57.0707:[C4H8]+H+;85.1016:[C6H11+H]+H+;89.0599:[C4H7O2+H]+H+;91.0545:[C7H9-2H]+;95.0853:[C7H9+H]+H+;109.1008:[C8H12]+H+;303.2177:[C20H32O2-H]+;319.2599:[C21H34O2]+H+;321.2277:[C20H32O3]+H+ UHFFFAOYSA VRMMLZKUQZCNHU 159.25054953145016 57.0707_166.5;85.1016_196.1;89.0599_251.6;91.0545_222.0;95.0853_314.5;109.1008_181.3;303.2177_148.0;319.2599_159.1;321.2277_273.8 9 24 1413 1413_CNP0078172 0.004383677379074638 0.7239639125646776 InChI=1S/C23H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)27-22(20-24)21-25/h6-7,9-10,12-13,15-16,22,24-25H,2-5,8,11,14,17-21H2,1H3 348.0;612.0;360.0;908.0;1191.0;1160.0;696.0;696.0;696.0 2 57.0707:[C]([C])[C][C];85.1016:[C]([C])[C][C][C][C];89.0599:[C]([C])[C]C(=O)[O];91.0545:[C](=[C])[C][C]=[C][C][C];95.0853:[C]([C])[C]=[C][C][C]=[C];109.1008:[C]([C])[C][C]=[C][C][C]=[C];209.1138:[C]([C])=[C][C][C]=[C][C][C][C]C(=O)O[C][C][O];303.2177:[C]([C])[C][C][C][C]=[C][C][C]=[C][C][C]=[C][C][C]=[C][C][C][C]C(=O)[O];321.2277:[C]([C])[C]=[C][C][C]=[C][C][C]=[C][C][C]=[C][C][C][C][C]O[C]([C][O])[C][O] 378.277009696 CNP0288883 C23H38O4 57.0707:[C4H9]+;85.1016:[C6H12]+H+;89.0599:[C4H6O2+2H]+H+;91.0545:[C7H9-2H]+;95.0853:[C7H10]+H+;109.1008:[C8H12]+H+;209.1138:[C12H17O3]+;303.2177:[C20H31O2]+;321.2277:[C20H31O3+H]+H+ UHFFFAOYSA RCRCTBLIHCHWDZ 158.01522922620725 57.0707_166.5;85.1016_196.1;89.0599_251.6;91.0545_222.0;95.0853_314.5;109.1008_181.3;209.1138_151.7;303.2177_148.0;321.2277_273.8 9 24 1413 1413_CNP0288883 0.004978178924526859 0.7226187131270061 InChI=1S/C23H38O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22(24)20(26-2)18-21(27-3)23(19)25/h7-8,18,24-25H,4-6,9-17H2,1-3H3 348.0;448.0;1584.0;1684.0;1324.0;796.0;796.0;908.0;808.0 2 57.0707:[C]([C])[C][C];85.1016:[C]([C])[C][C][C]=[C];95.0853:[C]([C])[C][C]=[C][C][C];109.1008:[C]([C])[C][C]=[C][C][C][C];149.0113:c1([C])c([c][c]c(c1[O])O[C])[O];209.1138:[C]([C])[C][C][C]c1c([c][c]c(c1[O])O[C])[O];303.2177:[C]([C])[C][C][C]=[C][C][C][C][C][C][C][C][C][C]c([c][O])c([c][c])[O];319.2599:[C]([C])[C][C][C]=[C][C][C][C][C][C][C][C][C][C]c([c])c(c([c])O[C])[O];321.2277:[C]([C])[C][C][C]=[C][C][C][C][C][C][C][C][C][C]c(c([c]O[C])[O])[c][O] 378.277009696 CNP0414351 C23H38O4 57.0707:[C4H9]+;85.1016:[C6H11+H]+H+;95.0853:[C7H12-H]+;109.1008:[C8H14-H]+;149.0113:[C8H7O3-2H]+;209.1138:[C12H15O3+H]+H+;303.2177:[C20H31O2]+;319.2599:[C21H33O2+H]+H+;321.2277:[C20H34O3-H]+ UHFFFAOYSA OTPSEYOSRIUHQM 157.7216206722316 57.0707_166.5;85.1016_196.1;95.0853_314.5;109.1008_181.3;149.0113_162.8;209.1138_151.7;303.2177_148.0;319.2599_159.1;321.2277_273.8 9 24 1413 1413_CNP0414351 0.0042032834368124425 0.6794908397052511 InChI=1S/C23H38O4/c1-16(13-21(26)27-19(14-24)15-25)9-11-22(4)18(3)10-12-23(5)17(2)7-6-8-20(22)23/h13,18-20,24-25H,2,6-12,14-15H2,1,3-5H3 696.0;360.0;1144.0;1044.0;1244.0;1044.0;696.0;1144.0 2 57.0707:[C][C][C][C];85.1016:[C]([C])([C])[C]([C])[C];91.0545:[C]1[C][C][C][C]C1=[C];95.0853:[C]([C]C([C])=[C])[C][C];109.1008:[C]1[C][C][C][C]([C])C1=[C];209.1138:[C]([C]C([C])=[C]C(=O)O[C][C][O])[C]([C])[C][C];303.2177:[C]1[C][C][C]2C([C])([C][C]C([C])=[C]C(=O)[O])[C]([C])[C][C]C2([C])C1=[C];321.2277:[C][C][C][C]1C([C])([C][C]C([C])=[C]C(=O)O[C][C][O])[C]([C])[C][C][C]1[C] 378.277009696 CNP0295896 C23H38O4 57.0707:[C4H8]+H+;85.1016:[C6H11+H]+H+;91.0545:[C7H9-2H]+;95.0853:[C7H11]+;109.1008:[C8H12]+H+;209.1138:[C12H18O3-H]+;303.2177:[C20H31O2]+;321.2277:[C20H32O3]+H+ UHFFFAOYSA VEDMLVJKGIUJRR 148.30836030593036 57.0707_166.5;85.1016_196.1;91.0545_222.0;95.0853_314.5;109.1008_181.3;209.1138_151.7;303.2177_148.0;321.2277_273.8 8 24 1413 1413_CNP0295896 0.004563160551950397 0.6620463102764753 InChI=1S/C23H38O4/c1-16(13-21(26)27-18(14-24)15-25)7-9-19-17(2)8-10-20-22(3,4)11-6-12-23(19,20)5/h13,18-20,24-25H,2,6-12,14-15H2,1,3-5H3 696.0;360.0;696.0;1044.0;1044.0;1044.0;1044.0 2 57.0707:[C]([C])([C])[C];85.1016:[C]([C][C])[C]([C])[C];95.0853:[C]([C])[C]C(=[C])[C][C];109.1008:[C]([C][C]=[C])[C][C]([C])[C];209.1138:[C]([C]C([C])=[C]C(=O)O[C][C][O])[C]C(=[C])[C];303.2177:[C]([C]C([C])=[C]C(=O)[O])[C]1C(=[C])[C][C][C]2C([C])([C])[C][C][C]C12[C];321.2277:[C]([C]C([C])=[C]C(=O)O[C][C][O])[C]C1([C])[C][C][C]C([C])([C])[C]1[C][C] 378.277009696 CNP0391784 C23H38O4 57.0707:[C4H8]+H+;85.1016:[C6H12]+H+;95.0853:[C7H11]+;109.1008:[C8H13]+;209.1138:[C12H16O3]+H+;303.2177:[C20H31O2]+;321.2277:[C20H32O3]+H+ UHFFFAOYSA CLHDCEGKGVHSTC 144.50084826204093 57.0707_166.5;85.1016_196.1;95.0853_314.5;109.1008_181.3;209.1138_151.7;303.2177_148.0;321.2277_273.8 7 24 1413 1413_CNP0391784 0.00449936757128591 0.6485606964330222 InChI=1S/C23H38O4/c1-3-4-5-6-7-8-9-10-11-12-20(24)18-21(25)15-13-19-14-16-22(26)23(17-19)27-2/h14,16-17,20,24,26H,3-13,15,18H2,1-2H3 348.0;1772.0;348.0;1684.0;896.0;1584.0;1191.0;1191.0 2 57.0707:[C]([C])[C][C];77.0383:[C][C]c([c][c])[c];85.1016:[C]([C])[C][C][C][C];89.0599:[C]([C])([C][C]=O)[O];209.1138:[C]([C]c1[c][c]c(c([c]1)O[C])[O])[C][C][C][O];303.2177:[C]([C])[C][C][C][C][C][C][C][C][C][C]([C]C([C][C]c([c])[c][c])=O)[O];319.2599:[C]([C])[C][C][C][C][C][C][C][C][C][C][C]C([C][C]c([c])[c][c]O[C])=O;321.2277:[C]([C])[C][C][C][C][C][C][C]([C][C][C][C]c1[c][c]c(c([c]1)O[C])[O])[O] 378.277009696 CNP0117906 C23H38O4 57.0707:[C4H9]+;77.0383:[C6H7-2H]+;85.1016:[C6H13]+;89.0599:[C4H6O2+2H]+H+;209.1138:[C12H15O3+H]+H+;303.2177:[C20H32O2-H]+;319.2599:[C21H34O2]+H+;321.2277:[C20H31O3+H]+H+ UHFFFAOYSA HQXJXOYLPWCMGL 141.55742480439864 57.0707_166.5;77.0383_188.7;85.1016_196.1;89.0599_251.6;209.1138_151.7;303.2177_148.0;319.2599_159.1;321.2277_273.8 8 24 1413 1413_CNP0117906 0.004000157756861556 0.6340240326665586 InChI=1S/C23H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22(26)20(24)18-21(25)23(19)27/h18,24,27H,2-17H2,1H3 348.0;348.0;1156.0;1044.0;1408.0;1408.0;708.0;1044.0 2 57.0707:[C]([C])[C][C];85.1016:[C]([C])[C][C][C][C];95.0853:[C]([C])[C][C][C][C][C];109.1008:[C]([C])[C][C][C][C][C][C];149.0113:[C]([C])C=1C([C]=[C]C(C1[O])=O)=O;209.1138:[C]([C])[C][C][C][C][C][C]C([C]=O)=C([C]=O)[O];319.2599:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]C([C]=O)=[C][C]=O;321.2277:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C]C([C]=O)=C([C]=O)[O] 378.277009696 CNP0264393 C23H38O4 57.0707:[C4H9]+;85.1016:[C6H13]+;95.0853:[C7H12-H]+;109.1008:[C8H14-H]+;149.0113:[C8H5O3]+;209.1138:[C12H17O3]+;319.2599:[C21H33O2+H]+H+;321.2277:[C20H33O3]+ UHFFFAOYSA FKMZHWYGAIHYCQ 138.38459503018413 57.0707_166.5;85.1016_196.1;95.0853_314.5;109.1008_181.3;149.0113_162.8;209.1138_151.7;319.2599_159.1;321.2277_273.8 8 24 1413 1413_CNP0264393 0.004157954900216766 0.1234125569167479 InChI=1S/C20H42O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-25(21,22)23/h2-20H2,1H3,(H,21,22,23) 348.0;348.0;970.0 2 57.0707:[C]([C])[C][C];85.1016:[C]([C])[C][C][C][C];209.1138:[C]([C])[C][C][C][C][C][C][C]OS([O])=O 378.280380824 CNP0085858 C20H42O4S 57.0707:[C4H9]+;85.1016:[C6H13]+;209.1138:[C9H19O3S+H]+H+ UHFFFAOYSA DLFKFFZPKVOYJI 26.93651317716764 57.0707_166.5;85.1016_196.1;209.1138_151.7 3 24 1413 1413_CNP0085858 0.002772676645337672 1.0 InChI=1S/C21H42O4/c1-19(2)15-13-11-9-7-5-3-4-6-8-10-12-14-16-21(24)25-18-20(23)17-22/h19-20,22-23H,3-18H2,1-2H3 743.0;796.0;348.0;348.0;808.0;808.0;796.0;796.0;348.0;696.0;896.0;896.0;796.0;348.0;696.0;896.0;796.0;796.0;348.0;696.0;348.0;348.0;696.0;1303.0;360.0;360.0;460.0;360.0;460.0 2 55.054:[C]([C])[C][C];57.0698:[C]([C])([C])[C];71.085:[C]([C])[C]([C])[C];83.048:[C]([C])[C][C][C]=O;83.0599:[C]([C])[C][C][C]=O;83.0857:[C]([C])[C][C][C][C];85.0268:[C]([C])C(=O)O[C];85.1008:[C]([C])[C][C]([C])[C];87.0433:[C]([C])C(=O)O[C];89.0599:[C]([C])C(=O)O[C];96.0891:[C]([C])[C][C][C][C][C];97.1006:[C]([C])[C][C][C][C][C];99.1172:[C]([C])[C][C][C]([C])[C];101.0595:[C]([C])[C]C(=O)O[C];110.1045:[C]([C])[C][C][C][C][C][C];111.1167:[C]([C])[C][C][C][C][C][C];125.1329:[C]([C])[C][C][C][C][C][C][C];127.1471:[C]([C])[C][C][C][C][C]([C])[C];129.0535:[C]([C])[C]C(=O)O[C][C][O];141.1644:[C]([C])[C][C][C][C][C][C]([C])[C];147.0651:[C]([C])C(=O)O[C][C]([C][O])[O];185.1158:[C]([C])[C][C][C][C][C]C(=O)O[C][C][O];249.2597:[C]([C][C][C][C][C][C][C][C]([C])[C])[C][C][C][C][C][C][C];267.2679:[C]([C][C][C][C][C][C][C][C]([C])[C])[C][C][C][C][C][C][C]=O;268.2708:[C]([C][C][C][C][C][C][C][C]([C])[C])[C][C][C][C][C][C][C]=O;285.2786:[C]([C][C][C][C][C][C][C][C]([C])[C])[C][C][C][C][C][C]C(=O)[O];341.304:[C]([C][C][C][C][C][C][C][C]([C])[C])[C][C][C][C][C][C]C(=O)O[C][C]([C])[O];342.3067:[C]([C][C][C][C][C][C][C][C]([C])[C])[C][C][C][C][C][C]C(=O)O[C][C]([C])[O];343.3152:[C]([C][C][C][C][C][C][C][C]([C])[C])[C][C][C][C][C][C][C]O[C][C]([C][O])[O] 358.308309824 CNP0184914 C21H42O4 55.054:[C4H8-H]+;57.0698:[C4H9]+;71.085:[C5H11]+;83.048:[C5H8O-H]+;83.0599:[C5H8O-H]+;83.0857:[C6H12-H]+;85.0268:[C4H6O2-H]+;85.1008:[C6H13]+;87.0433:[C4H6O2]+H+;89.0599:[C4H6O2+2H]+H+;96.0891:[C7H14-2H]+;97.1006:[C7H14-H]+;99.1172:[C7H15]+;101.0595:[C5H8O2]+H+;110.1045:[C8H16-2H]+;111.1167:[C8H16-H]+;125.1329:[C9H18-H]+;127.1471:[C9H19]+;129.0535:[C6H9O3]+;141.1644:[C10H21]+;147.0651:[C6H11O4]+;185.1158:[C10H17O3]+;249.2597:[C18H35-2H]+;267.2679:[C18H35O]+;268.2708:[C18H35O]+H+;285.2786:[C18H35O2+H]+H+;341.304:[C21H40O3]+H+;342.3067:[C21H40O3+H]+H+;343.3152:[C21H42O3]+H+ UHFFFAOYSA ASKIVFGGGGIGKH 792.0069972241524 55.054_94.4;57.0698_203.5;71.085_240.5;83.048_77.7;83.0599_138.8;83.0857_351.5;85.0268_75.9;85.1008_481.0;87.0433_87.0;89.0599_85.1;96.0891_79.6;97.1006_444.0;99.1172_222.0;101.0595_140.6;110.1045_88.8;111.1167_407.0;125.1329_99.9;127.1471_112.9;129.0535_99.9;141.1644_90.7;147.0651_277.5;185.1158_125.8;249.2597_112.9;267.2679_869.5;268.2708_177.6;285.2786_203.5;341.304_999.0;342.3067_203.5;343.3152_85.1 29 67 1497 1497_CNP0184914 1.0 1.0 InChI=1S/C21H42O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h20,22-23H,2-19H2,1H3 743.0;796.0;348.0;348.0;808.0;808.0;796.0;796.0;348.0;696.0;896.0;896.0;796.0;348.0;696.0;896.0;796.0;796.0;348.0;696.0;348.0;348.0;696.0;1303.0;360.0;360.0;460.0;360.0;460.0 2 55.054:[C]([C])[C][C];57.0698:[C]([C])[C][C];71.085:[C]([C])[C][C][C];83.048:[C]([C])[C][C][C]=O;83.0599:[C]([C])[C][C][C]=O;83.0857:[C]([C])[C][C][C][C];85.0268:[C]([C])C(=O)O[C];85.1008:[C]([C])[C][C][C][C];87.0433:[C]([C])C(=O)O[C];89.0599:[C]([C])C(=O)O[C];96.0891:[C]([C])[C][C][C][C][C];97.1006:[C]([C])[C][C][C][C][C];99.1172:[C]([C])[C][C][C][C][C];101.0595:[C]([C])[C]C(=O)O[C];110.1045:[C]([C])[C][C][C][C][C][C];111.1167:[C]([C])[C][C][C][C][C][C];125.1329:[C]([C])[C][C][C][C][C][C][C];127.1471:[C]([C])[C][C][C][C][C][C][C];129.0535:[C]([C])[C]C(=O)O[C][C][O];141.1644:[C]([C])[C][C][C][C][C][C][C][C];147.0651:[C]([C])C(=O)O[C][C]([C][O])[O];185.1158:[C]([C])[C][C][C][C][C]C(=O)O[C][C][O];249.2597:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C];267.2679:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]=O;268.2708:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]=O;285.2786:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]C(=O)[O];341.304:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]C(=O)O[C][C]([C])[O];342.3067:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]C(=O)O[C][C]([C])[O];343.3152:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]O[C][C]([C][O])[O] 358.308309824 CNP0209220 C21H42O4 55.054:[C4H8-H]+;57.0698:[C4H9]+;71.085:[C5H11]+;83.048:[C5H8O-H]+;83.0599:[C5H8O-H]+;83.0857:[C6H12-H]+;85.0268:[C4H6O2-H]+;85.1008:[C6H13]+;87.0433:[C4H6O2]+H+;89.0599:[C4H6O2+2H]+H+;96.0891:[C7H14-2H]+;97.1006:[C7H14-H]+;99.1172:[C7H15]+;101.0595:[C5H8O2]+H+;110.1045:[C8H16-2H]+;111.1167:[C8H16-H]+;125.1329:[C9H18-H]+;127.1471:[C9H19]+;129.0535:[C6H9O3]+;141.1644:[C10H21]+;147.0651:[C6H11O4]+;185.1158:[C10H17O3]+;249.2597:[C18H35-2H]+;267.2679:[C18H35O]+;268.2708:[C18H35O]+H+;285.2786:[C18H35O2+H]+H+;341.304:[C21H40O3]+H+;342.3067:[C21H40O3+H]+H+;343.3152:[C21H42O3]+H+ UHFFFAOYSA VBICKXHEKHSIBG 792.0069972241524 55.054_94.4;57.0698_203.5;71.085_240.5;83.048_77.7;83.0599_138.8;83.0857_351.5;85.0268_75.9;85.1008_481.0;87.0433_87.0;89.0599_85.1;96.0891_79.6;97.1006_444.0;99.1172_222.0;101.0595_140.6;110.1045_88.8;111.1167_407.0;125.1329_99.9;127.1471_112.9;129.0535_99.9;141.1644_90.7;147.0651_277.5;185.1158_125.8;249.2597_112.9;267.2679_869.5;268.2708_177.6;285.2786_203.5;341.304_999.0;342.3067_203.5;343.3152_85.1 29 67 1497 1497_CNP0209220 1.0 0.9998607394179272 InChI=1S/C21H42O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-20(18-22)19-23/h20,22-23H,2-19H2,1H3 743.0;796.0;348.0;348.0;808.0;808.0;796.0;808.0;348.0;708.0;908.0;896.0;796.0;348.0;708.0;896.0;796.0;796.0;348.0;696.0;348.0;348.0;696.0;1303.0;360.0;360.0;460.0;360.0;460.0 2 55.054:[C]([C])[C][C];57.0698:[C]([C])[C][C];71.085:[C]([C])[C][C][C];83.048:[C]([C])[C][C][C]=O;83.0599:[C]([C])[C][C][C]=O;83.0857:[C]([C])[C][C][C][C];85.0268:[C]([C])[C]C(=O)[O];85.1008:[C]([C])[C][C][C][C];87.0433:[C]([C])[C]C(=O)[O];89.0599:[C]([C])[C]C(=O)[O];96.0891:[C]([C])[C][C][C][C][C];97.1006:[C]([C])[C][C][C][C][C];99.1172:[C]([C])[C][C][C][C][C];101.0595:[C]([C])[C][C]C(=O)[O];110.1045:[C]([C])[C][C][C][C][C][C];111.1167:[C]([C])[C][C][C][C][C][C];125.1329:[C]([C])[C][C][C][C][C][C][C];127.1471:[C]([C])[C][C][C][C][C][C][C];129.0535:[C]([C])[C]C(=O)O[C][C][O];141.1644:[C]([C])[C][C][C][C][C][C][C][C];147.0651:[C]([C])C(=O)O[C]([C][O])[C][O];185.1158:[C]([C])[C][C][C][C][C]C(=O)O[C][C][O];249.2597:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C];267.2679:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]=O;268.2708:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]=O;285.2786:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]C(=O)[O];341.304:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]C(=O)O[C]([C])[C][O];342.3067:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]C(=O)O[C]([C])[C][O];343.3152:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]O[C]([C][O])[C][O] 358.308309824 CNP0260693 C21H42O4 55.054:[C4H8-H]+;57.0698:[C4H9]+;71.085:[C5H11]+;83.048:[C5H8O-H]+;83.0599:[C5H8O-H]+;83.0857:[C6H12-H]+;85.0268:[C4H6O2-H]+;85.1008:[C6H13]+;87.0433:[C4H6O2]+H+;89.0599:[C4H6O2+2H]+H+;96.0891:[C7H14-2H]+;97.1006:[C7H14-H]+;99.1172:[C7H15]+;101.0595:[C5H8O2]+H+;110.1045:[C8H16-2H]+;111.1167:[C8H16-H]+;125.1329:[C9H18-H]+;127.1471:[C9H19]+;129.0535:[C6H9O3]+;141.1644:[C10H21]+;147.0651:[C6H11O4]+;185.1158:[C10H17O3]+;249.2597:[C18H35-2H]+;267.2679:[C18H35O]+;268.2708:[C18H35O]+H+;285.2786:[C18H35O2+H]+H+;341.304:[C21H40O3]+H+;342.3067:[C21H40O3+H]+H+;343.3152:[C21H42O3]+H+ UHFFFAOYSA YQEMORVAKMFKLG 791.8967018687133 55.054_94.4;57.0698_203.5;71.085_240.5;83.048_77.7;83.0599_138.8;83.0857_351.5;85.0268_75.9;85.1008_481.0;87.0433_87.0;89.0599_85.1;96.0891_79.6;97.1006_444.0;99.1172_222.0;101.0595_140.6;110.1045_88.8;111.1167_407.0;125.1329_99.9;127.1471_112.9;129.0535_99.9;141.1644_90.7;147.0651_277.5;185.1158_125.8;249.2597_112.9;267.2679_869.5;268.2708_177.6;285.2786_203.5;341.304_999.0;342.3067_203.5;343.3152_85.1 29 67 1497 1497_CNP0260693 0.9988899112692664 0.9392864872911136 InChI=1S/C21H42O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24-19-21(18-22)25-20(2)23/h21-22H,3-19H2,1-2H3 743.0;796.0;348.0;348.0;796.0;708.0;348.0;708.0;708.0;896.0;796.0;348.0;720.0;896.0;796.0;796.0;348.0;696.0;348.0;796.0;348.0;696.0;808.0;708.0;708.0;908.0;360.0;460.0 2 55.054:[C]([C])[C][C];57.0698:[C]([C])[C][C];71.085:[C]([C])[C][C][C];83.0857:[C]([C])[C][C][C][C];85.0268:C([C])(=O)O[C][C];85.1008:[C]([C])[C][C][C][C];87.0433:C([C])(=O)O[C][C];89.0599:[C]([C][O])[C]O[C];96.0891:[C]([C])[C][C][C][C][C];97.1006:[C]([C])[C][C][C][C][C];99.1172:[C]([C])[C][C][C][C][C];101.0595:C([C])(=O)O[C]([C])[C];110.1045:[C]([C])[C][C][C][C][C][C];111.1167:[C]([C])[C][C][C][C][C][C];125.1329:[C]([C])[C][C][C][C][C][C][C];127.1471:[C]([C])[C][C][C][C][C][C][C];129.0535:[C]([C])O[C][C]OC([C])=O;141.1644:[C]([C])[C][C][C][C][C][C][C][C];145.0487:[C]([C])O[C][C]([C][O])O[C]=O;147.0651:C([C])(=O)O[C]([C][O])[C]O[C];185.1158:[C]([C])[C][C][C][C]O[C][C]OC([C])=O;267.2679:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C]O[C][C];268.2708:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C]O[C][C];285.2786:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C]O[C][C][C][O];303.2897:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C]O[C][C]([C][O])[O];341.304:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C]O[C][C]([C])OC([C])=O;342.3067:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C]O[C][C]([C])OC([C])=O;343.3152:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C]O[C][C]([C][O])O[C][C] 358.308309824 CNP0105234 C21H42O4 55.054:[C4H8-H]+;57.0698:[C4H9]+;71.085:[C5H11]+;83.0857:[C6H12-H]+;85.0268:[C4H5O2]+;85.1008:[C6H13]+;87.0433:[C4H6O2]+H+;89.0599:[C4H8O2]+H+;96.0891:[C7H14-2H]+;97.1006:[C7H14-H]+;99.1172:[C7H15]+;101.0595:[C5H8O2]+H+;110.1045:[C8H16-2H]+;111.1167:[C8H16-H]+;125.1329:[C9H18-H]+;127.1471:[C9H19]+;129.0535:[C6H9O3]+;141.1644:[C10H21]+;145.0487:[C6H10O4-H]+;147.0651:[C6H11O4]+;185.1158:[C10H17O3]+;267.2679:[C18H36O-H]+;268.2708:[C18H36O]+;285.2786:[C18H36O2]+H+;303.2897:[C18H36O3+2H]+H+;341.304:[C21H40O3]+H+;342.3067:[C21H40O3+H]+H+;343.3152:[C21H42O3]+H+ UHFFFAOYSA QTEHGUUSIIWOOW 743.921470332657 55.054_94.4;57.0698_203.5;71.085_240.5;83.0857_351.5;85.0268_75.9;85.1008_481.0;87.0433_87.0;89.0599_85.1;96.0891_79.6;97.1006_444.0;99.1172_222.0;101.0595_140.6;110.1045_88.8;111.1167_407.0;125.1329_99.9;127.1471_112.9;129.0535_99.9;141.1644_90.7;145.0487_107.3;147.0651_277.5;185.1158_125.8;267.2679_869.5;268.2708_177.6;285.2786_203.5;303.2897_136.9;341.304_999.0;342.3067_203.5;343.3152_85.1 28 67 1497 1497_CNP0105234 0.9799454719390301 0.9176963329140424 InChI=1S/C21H42O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(23)21-24-18-19(17-22)25-21/h19-23H,2-18H2,1H3 720.0;796.0;348.0;348.0;1268.0;1268.0;796.0;708.0;348.0;908.0;1156.0;896.0;796.0;348.0;1056.0;896.0;796.0;796.0;348.0;696.0;348.0;1256.0;348.0;696.0;1280.0;820.0;720.0;720.0;360.0;460.0 2 55.054:[C]([C])[C][C];57.0698:[C]([C])[C][C];71.085:[C]([C])[C][C][C];83.048:[C]([C])[C][C]([C])[O];83.0599:[C]([C])[C][C]([C])[O];83.0857:[C]([C])[C][C][C][C];85.0268:[C]1([C])[C]O[C]O1;85.1008:[C]([C])[C][C][C][C];87.0433:[C]1([C])[C]O[C]O1;89.0599:[C]([C])([C]O[C])[O];96.0891:[C]([C])[C][C][C][C][C];97.1006:[C]([C])[C][C][C][C][C];99.1172:[C]([C])[C][C][C][C][C];101.0595:[C]([C])[C]([C]O[C])[O];110.1045:[C]([C])[C][C][C][C][C][C];111.1167:[C]([C])[C][C][C][C][C][C];125.1329:[C]([C])[C][C][C][C][C][C][C];127.1471:[C]([C])[C][C][C][C][C][C][C];129.0535:[C]([C])[C]([C]1O[C][C]O1)[O];141.1644:[C]([C])[C][C][C][C][C][C][C][C];145.0487:[C]([C])[C]([C]([O])O[C][C][O])[O];147.0651:[C]1([C][O])[C]O[C]([C]([C])[O])O1;185.1158:[C]([C])[C][C][C][C][C]([C]1O[C][C]O1)[O];249.2597:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C];267.2679:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]([C])[O];268.2708:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]([C])[O];285.2786:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]([C][O])[O];341.304:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]([C]1O[C][C]([C])O1)[O];342.3067:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]([C]1O[C][C]([C])O1)[O];343.3152:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]([C]O[C]([C][O])[C])[O] 358.308309824 CNP0184818 C21H42O4 55.054:[C4H8-H]+;57.0698:[C4H9]+;71.085:[C5H11]+;83.048:[C5H9O-2H]+;83.0599:[C5H9O-2H]+;83.0857:[C6H12-H]+;85.0268:[C4H4O2]+H+;85.1008:[C6H13]+;87.0433:[C4H4O2+2H]+H+;89.0599:[C4H7O2+H]+H+;96.0891:[C7H14-2H]+;97.1006:[C7H14-H]+;99.1172:[C7H15]+;101.0595:[C5H9O2]+;110.1045:[C8H16-2H]+;111.1167:[C8H16-H]+;125.1329:[C9H18-H]+;127.1471:[C9H19]+;129.0535:[C6H9O3]+;141.1644:[C10H21]+;145.0487:[C6H11O4-2H]+;147.0651:[C6H11O4]+;185.1158:[C10H17O3]+;249.2597:[C18H35-2H]+;267.2679:[C18H36O-H]+;268.2708:[C18H36O]+;285.2786:[C18H36O2]+H+;341.304:[C21H40O3]+H+;342.3067:[C21H40O3+H]+H+;343.3152:[C21H42O3]+H+ UHFFFAOYSA UHYXGONBMPZBKP 726.8219169948668 55.054_94.4;57.0698_203.5;71.085_240.5;83.048_77.7;83.0599_138.8;83.0857_351.5;85.0268_75.9;85.1008_481.0;87.0433_87.0;89.0599_85.1;96.0891_79.6;97.1006_444.0;99.1172_222.0;101.0595_140.6;110.1045_88.8;111.1167_407.0;125.1329_99.9;127.1471_112.9;129.0535_99.9;141.1644_90.7;145.0487_107.3;147.0651_277.5;185.1158_125.8;249.2597_112.9;267.2679_869.5;268.2708_177.6;285.2786_203.5;341.304_999.0;342.3067_203.5;343.3152_85.1 30 67 1497 1497_CNP0184818 0.9758561099056359 0.8695759557072508 InChI=1S/C21H42O4/c1-3-4-5-6-10-13-16-19(22)20(23)17-14-11-8-7-9-12-15-18-21(24)25-2/h19-20,22-23H,3-18H2,1-2H3 743.0;796.0;348.0;348.0;708.0;708.0;796.0;808.0;348.0;348.0;448.0;896.0;796.0;348.0;348.0;896.0;796.0;808.0;708.0;696.0;708.0;708.0;348.0;360.0;460.0 2 55.054:[C]([C])[C][C];57.0698:[C]([C])[C][C];71.085:[C]([C])[C][C][C];83.048:[C]([C])[C][C][C]=O;83.0599:[C]([C])[C][C][C]=O;83.0857:[C]([C])[C][C][C][C];85.0268:[C]([C])[C]C(=O)[O];85.1008:[C]([C])[C][C][C][C];87.0433:[C]([C])C(=O)O[C];89.0599:[C]([C])C(=O)O[C];96.0891:[C]([C])[C][C][C][C][C];97.1006:[C]([C])[C][C][C][C][C];99.1172:[C]([C])[C][C][C][C][C];101.0595:[C]([C])[C]C(=O)O[C];110.1045:[C]([C][C][C][C][C])[C][C];111.1167:[C]([C][C][C][C][C])[C][C];123.1168:[C]([C])[C][C][C][C][C][C][C];125.1329:[C]([C])[C][C][C][C][C][C][C];127.1471:[C]([C][C][C][C][C])[C][C][C];267.2679:[C]([C])[C][C][C][C][C][C][C][C]([C][C][C][C][C][C][C][C])[O];268.2708:[C]([C])[C][C][C][C][C][C][C][C]([C][C][C][C][C][C][C][C])[O];285.2786:[C]([C])[C][C][C][C][C][C][C]([C]([C][C][C][C][C][C][C][C])[O])[O];341.304:[C]([C])[C][C][C][C][C][C][C][C]([C][C][C][C][C][C][C][C][C]C(=O)O[C])[O];342.3067:[C]([C])[C][C][C][C][C][C][C][C]([C][C][C][C][C][C][C][C][C]C(=O)O[C])[O];343.3152:[C]([C])[C][C][C][C][C][C][C]([C]([C][C][C][C][C][C][C][C][C][C]O[C])[O])[O] 358.308309824 CNP0241653 C21H42O4 55.054:[C4H8-H]+;57.0698:[C4H9]+;71.085:[C5H11]+;83.048:[C5H7O]+;83.0599:[C5H7O]+;83.0857:[C6H12-H]+;85.0268:[C4H6O2-H]+;85.1008:[C6H13]+;87.0433:[C4H7O2]+;89.0599:[C4H7O2+H]+H+;96.0891:[C7H14-2H]+;97.1006:[C7H14-H]+;99.1172:[C7H15]+;101.0595:[C5H9O2]+;110.1045:[C8H16-2H]+;111.1167:[C8H16-H]+;123.1168:[C9H16-H]+;125.1329:[C9H16]+H+;127.1471:[C9H18]+H+;267.2679:[C18H35O]+;268.2708:[C18H35O]+H+;285.2786:[C18H37O2]+;341.304:[C21H40O3]+H+;342.3067:[C21H40O3+H]+H+;343.3152:[C21H42O3]+H+ UHFFFAOYSA QWSZTLFFEPDHPO 688.7102415380223 55.054_94.4;57.0698_203.5;71.085_240.5;83.048_77.7;83.0599_138.8;83.0857_351.5;85.0268_75.9;85.1008_481.0;87.0433_87.0;89.0599_85.1;96.0891_79.6;97.1006_444.0;99.1172_222.0;101.0595_140.6;110.1045_88.8;111.1167_407.0;123.1168_536.5;125.1329_99.9;127.1471_112.9;267.2679_869.5;268.2708_177.6;285.2786_203.5;341.304_999.0;342.3067_203.5;343.3152_85.1 25 67 1497 1497_CNP0241653 0.840419344295602 1.0 InChI=1S/C19H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(22)23-17-18(21)16-20/h18,20-21H,2-17H2,1H3 CCMSLIB00000849057 QHZLMUACJMDIAE 1363 1363_CCMSLIB00000849057 1.0 1.0 InChI=1S/C19H38O4/c1-2-3-4-5-6-7-8-10-13-18(21)14-11-9-12-15-23-17-19(22)16-20/h11,14,18-22H,2-10,12-13,15-17H2,1H3/b14-11+ CCMSLIB00005436457 QDKBEJZVRCVOPZ 1370 1370_CCMSLIB00005436457 1.0 1.0 InChI=1S/C22H29NO5/c1-6-7-10-23-18(24)11-15-13(2)19-17(26-5)12-16-14(20(19)27-21(15)25)8-9-22(3,4)28-16/h12H,6-11H2,1-5H3,(H,23,24) 1013.0;1156.0;1504.0;1056.0;1572.0;348.0;1201.0 2 140.039:[c]([C])c([C]C(=[N])[O])c(=O)o;186.0434:c1([C])[c]c(=O)oc2[c][c][c]c(c12)O[C];194.0692:[C][C]c1c([c]c([c]c1oc=O)O[C])[O];204.0546:c1([C])[c]c(=O)oc2[c]c([c]c(c12)O[C])[O];222.0655:c1([C])c([C]C(=N[C])[O])c(=O)o[c]c1[c]O[C];287.1291:[C]1[C]c2c([c]c(c3c([C])c([C])c(=O)oc23)O[C])OC1([C])[C];305.1375:c1([C])c([C]C(=[N])[O])c(=O)oc2[c]c([c]c(c12)O[C])O[C]([C])[C] 387.204573028 CNP0394436 C22H29NO5 140.039:[C6H6NO3]+;186.0434:[C11H7O3-H]+;194.0692:[C10H8O4+H]+H+;204.0546:[C11H7O4]+H+;222.0655:[C11H11NO4]+H+;287.1291:[C17H19O4]+;305.1375:[C16H16NO5+2H]+H+ UHFFFAOYSA HRHBRMVWRHJCLW 276.9972875187743 140.039_162.1;186.0434_207.3;194.0692_377.0;204.0546_659.7;222.0655_999.0;287.1291_546.6;305.1375_282.7 7 13 186 186_CNP0394436 1.0 1.0 InChI=1S/C22H29NO5/c1-12(2)11-23-18(24)9-15-13(3)19-17(26-6)10-16-14(20(19)27-21(15)25)7-8-22(4,5)28-16/h10,12H,7-9,11H2,1-6H3,(H,23,24) 1013.0;1156.0;1504.0;1056.0;1572.0;348.0;1201.0 2 140.039:[c]([C])c([C]C(=[N])[O])c(=O)o;186.0434:c1([C])[c]c(=O)oc2[c][c][c]c(c12)O[C];194.0692:[C][C]c1c([c]c([c]c1oc=O)O[C])[O];204.0546:c1([C])[c]c(=O)oc2[c]c([c]c(c12)O[C])[O];222.0655:c1([C])c([C]C(=N[C])[O])c(=O)o[c]c1[c]O[C];287.1291:[C]1[C]c2c([c]c(c3c([C])c([C])c(=O)oc23)O[C])OC1([C])[C];305.1375:c1([C])c([C]C(=[N])[O])c(=O)oc2[c]c([c]c(c12)O[C])O[C]([C])[C] 387.204573028 CNP0394639 C22H29NO5 140.039:[C6H6NO3]+;186.0434:[C11H7O3-H]+;194.0692:[C10H8O4+H]+H+;204.0546:[C11H7O4]+H+;222.0655:[C11H11NO4]+H+;287.1291:[C17H19O4]+;305.1375:[C16H16NO5+2H]+H+ UHFFFAOYSA DYMPYQNASJLASF 276.9972875187743 140.039_162.1;186.0434_207.3;194.0692_377.0;204.0546_659.7;222.0655_999.0;287.1291_546.6;305.1375_282.7 7 13 186 186_CNP0394639 0.006404687452042093 0.9979219099666976 InChI=1S/C22H29NO5/c1-12(2)23-18(24)8-7-14-13(3)19-17(26-6)11-16-15(20(19)27-21(14)25)9-10-22(4,5)28-16/h11-12H,7-10H2,1-6H3,(H,23,24) 1321.0;1156.0;1504.0;1056.0;1529.0;348.0;1213.0 2 140.039:[C]([C]c([c][C])c(=O)o)[C][O];186.0434:c1([C])[c]c(=O)oc2[c][c][c]c(c12)O[C];194.0692:[C][C]c1c([c]c([c]c1oc=O)O[C])[O];204.0546:c1([C])[c]c(=O)oc2[c]c([c]c(c12)O[C])[O];222.0655:[C]([C]c1c([C])c([c]O[C])[c]oc1=O)C(=[N])[O];287.1291:[C]1[C]c2c([c]c(c3c([C])c([C])c(=O)oc23)O[C])OC1([C])[C];305.1375:[C]([C]c1c([C])c2c([c]c(c([C][C])c2oc1=O)[O])O[C])C(=[N])[O] 387.204573028 CNP0256044 C22H29NO5 140.039:[C7H8O3]+;186.0434:[C11H7O3-H]+;194.0692:[C10H8O4+H]+H+;204.0546:[C11H7O4]+H+;222.0655:[C11H11NO4]+H+;287.1291:[C17H19O4]+;305.1375:[C16H16NO5+2H]+H+ UHFFFAOYSA RSFLPCACGOIDTQ 276.42166221632976 140.039_162.1;186.0434_207.3;194.0692_377.0;204.0546_659.7;222.0655_999.0;287.1291_546.6;305.1375_282.7 7 13 186 186_CNP0256044 0.006433640771359838 0.997240805339796 InChI=1S/C22H29NO5/c1-7-12(2)23-18(24)10-15-13(3)19-17(26-6)11-16-14(20(19)27-21(15)25)8-9-22(4,5)28-16/h11-12H,7-10H2,1-6H3,(H,23,24) 1013.0;1156.0;1504.0;1056.0;1629.0;348.0;1201.0 2 140.039:[c]([C])c([C]C(=[N])[O])c(=O)o;186.0434:c1([C])[c]c(=O)oc2[c][c][c]c(c12)O[C];194.0692:[C][C]c1c([c]c([c]c1oc=O)O[C])[O];204.0546:c1([C])[c]c(=O)oc2[c]c([c]c(c12)O[C])[O];222.0655:c1([C])c([C]C(=[N])[O])c(=O)o[c]c1c([c])O[C];287.1291:[C]1[C]c2c([c]c(c3c([C])c([C])c(=O)oc23)O[C])OC1([C])[C];305.1375:c1([C])c([C]C(=[N])[O])c(=O)oc2[c]c([c]c(c12)O[C])O[C]([C])[C] 387.204573028 CNP0286858 C22H29NO5 140.039:[C6H6NO3]+;186.0434:[C11H7O3-H]+;194.0692:[C10H8O4+H]+H+;204.0546:[C11H7O4]+H+;222.0655:[C11H10NO4+H]+H+;287.1291:[C17H19O4]+;305.1375:[C16H16NO5+2H]+H+ UHFFFAOYSA KOXRWVBPDPERLQ 276.2329980821615 140.039_162.1;186.0434_207.3;194.0692_377.0;204.0546_659.7;222.0655_999.0;287.1291_546.6;305.1375_282.7 7 13 186 186_CNP0286858 0.006395753859029668 0.9952302693740548 InChI=1S/C22H29NO5/c1-14(2)11-17(13-20(26)28-4)21-19(25)12-15(3)23(22(21)27)10-9-16-5-7-18(24)8-6-16/h5-8,12,14,17,24-25H,9-11,13H2,1-4H3 1144.0;1201.0;1265.0;1244.0;1058.0;1001.0;753.0;1672.0;1001.0 2 140.039:[C]([C])([C]C(=O)O[C])[c][c][O];158.0485:[c]1[c]c([c][c]c1[O])[C][C]n[c][c];176.0597:[c]1[c]c([c][c]c1[O])[C][C]nc([c])=O;186.0434:[c]1[c]c([c][c]c1[O])[C][C]n([c][c])c=O;194.0692:[c]([C])[c]c(c([C][C]C(=O)O[C])c=O)[O];204.0546:[c]1[c]c([c][c]c1[O])[C][C]nc([c][c][O])=O;222.0655:c1([C])[c]c(c([C]([C])[C]C(=O)O[C])c(n1)=O)[O];287.1291:[c][c]c([c])[C][C]n1c([C])[c]c(c([C][C]C(=O)O[C])c1=O)[O];305.1375:[c]1[c]c([c][c]c1[O])[C][C]nc(c([C]([C])[C]C(=O)O[C])[c][O])=O 387.204573028 CNP0405265 C22H29NO5 140.039:[C7H9O3-H]+;158.0485:[C10H10NO-2H]+;176.0597:[C10H9NO2]+H+;186.0434:[C11H10NO2-2H]+;194.0692:[C10H11O4-H]+;204.0546:[C11H10NO3]+;222.0655:[C11H13NO4-H]+;287.1291:[C16H18NO4-H]+;305.1375:[C16H18NO5]+H+ UHFFFAOYSA PIYILKUWFRCQGV 275.67608507319227 140.039_162.1;158.0485_207.3;176.0597_282.7;186.0434_207.3;194.0692_377.0;204.0546_659.7;222.0655_999.0;287.1291_546.6;305.1375_282.7 9 13 186 186_CNP0405265 0.0062939749467885156 0.970598104426952 InChI=1S/C22H29NO5/c1-7-12(2)23-18(24)11-26-17-10-16-15(8-9-22(5,6)28-16)20-19(17)13(3)14(4)21(25)27-20/h10,12H,7-9,11H2,1-6H3,(H,23,24) 1168.0;1837.0;1068.0;1629.0;348.0;1044.0 2 186.0434:c1([C])c([C])c(=O)oc2[c][c][c]c(c12)[O];194.0692:c1([C])c([C])c(=O)o[c]c1[c]O[C][C][O];204.0546:c1([C])c([C])c(=O)oc2[c]c([c]c(c12)[O])[O];222.0655:c1([C])c([C])c(=O)o[c]c1c([c])O[C]C(=[N])[O];287.1291:[C]1[C]c2c([c]c(c3c([C])c([C])c(=O)oc23)O[C])OC1([C])[C];305.1375:[C]1[C]c2c([c]c([c]c2oc=O)O[C]C(=N[C][C])[O])OC1([C])[C] 387.204573028 CNP0414511 C22H29NO5 186.0434:[C11H7O3-H]+;194.0692:[C10H9O4]+H+;204.0546:[C11H7O4]+H+;222.0655:[C11H10NO4+H]+H+;287.1291:[C17H19O4]+;305.1375:[C16H18NO5]+H+ UHFFFAOYSA FKFJDZLCTABVJC 268.8530421971297 186.0434_207.3;194.0692_377.0;204.0546_659.7;222.0655_999.0;287.1291_546.6;305.1375_282.7 6 13 186 186_CNP0414511 0.006342971320098102 0.967396596992297 InChI=1S/C22H30ClN3O/c1-15(2)26-20-9-8-18(23)12-17(20)13-21(26)22(27)24-14-16-6-5-11-25-10-4-3-7-19(16)25/h8-9,12-13,15-16,19H,3-7,10-11,14H2,1-2H3,(H,24,27) 448.0;1073.0;613.0;1013.0;653.0 2 194.0692:[c]1[c]c([c]c2[c][c]n([C]([C])[C])c12)Cl;204.0546:[c]1[c]c([c]c2[c]c([C])n([C]([C])[C])c12)Cl;222.0655:[c]1[c]c([c]c2[c]c([C][O])n([C]([C])[C])c12)Cl;287.1291:[C]([C][C])[C][C]N=[C]c1[c]c2[c]c([c][c]c2n1[C]([C])[C])Cl;305.1375:[C]([C][C])[C][C]N=C(c1[c]c2[c]c([c][c]c2n1[C]([C])[C])Cl)[O] 387.20774026 CNP0401312 C22H30ClN3O 194.0692:[C11H11ClN+H]+H+;204.0546:[C12H9ClN+H]+H+;222.0655:[C12H12ClNO]+H+;287.1291:[C17H19ClN2]+H+;305.1375:[C17H21ClN2O]+H+ UHFFFAOYSA FZSCFDQMLPKAEE 267.96623332175915 194.0692_377.0;204.0546_659.7;222.0655_999.0;287.1291_546.6;305.1375_282.7 5 13 186 186_CNP0401312 0.006143943697634187 0.9624182576332952 InChI=1S/C22H29NO5/c1-12(2)10-23-18(24)11-26-17-9-16-15(7-8-22(5,6)28-16)20-19(17)13(3)14(4)21(25)27-20/h9,12H,7-8,10-11H2,1-6H3,(H,23,24) 1168.0;1837.0;1068.0;1572.0;348.0;1201.0 2 186.0434:c1([C])c([C])c(=O)oc2[c][c][c]c(c12)[O];194.0692:c1([C])c([C])c(=O)o[c]c1[c]O[C][C][O];204.0546:c1([C])c([C])c(=O)oc2[c]c([c]c(c12)[O])[O];222.0655:c1([C])c([C])c(=O)o[c]c1[c]O[C]C(=N[C])[O];287.1291:[C]1[C]c2c([c]c(c3c([C])c([C])c(=O)oc23)O[C])OC1([C])[C];305.1375:c1([C])c([C])c(=O)oc2[c]c([c]c(c12)O[C]C(=[N])[O])O[C]([C])[C] 387.204573028 CNP0356221 C22H29NO5 186.0434:[C11H7O3-H]+;194.0692:[C10H9O4]+H+;204.0546:[C11H7O4]+H+;222.0655:[C11H11NO4]+H+;287.1291:[C17H19O4]+;305.1375:[C16H16NO5+2H]+H+ UHFFFAOYSA WYMFGBHIQPWOPE 266.5872468229677 186.0434_207.3;194.0692_377.0;204.0546_659.7;222.0655_999.0;287.1291_546.6;305.1375_282.7 6 13 186 186_CNP0356221 0.006316486990009866 0.9541435316291308 InChI=1S/C22H29NO5/c1-14(2)10-13-27-19-8-6-17-15(3)18(22(26)28-21(17)16(19)4)7-9-20(25)23-11-5-12-24/h6,8,10,24H,5,7,9,11-13H2,1-4H3,(H,23,25) 1321.0;1520.0;908.0;1168.0;1529.0;1572.0;696.0;808.0 2 140.039:[C]([C]c([c][C])c(=O)o)[C][O];158.0485:[c]1[c]c([c][C])c(c([C])[c]1)oc=O;186.0434:[c]1[c]c2c([C])[c]c(=O)oc2c([C])c1[O];194.0692:[C]([C]c([c][C])c(=O)o)C(=N[C][C][C])[O];204.0546:[c][c]c1c([C])c([C][C]C(=[N])[O])c(=O)o[c]1;222.0655:[C]([C]c1[c][c][c]oc1=O)C(=N[C][C][C][O])[O];287.1291:[c]1[c]c2c([C])c([C][C]C(=N[C])[O])c(=O)oc2c([C])c1O[C];305.1375:[c]1[c]c2[c]c([C][C]C(=N[C][C][C][O])[O])c(=O)oc2c([C])c1[O] 387.204573028 CNP0108979 C22H29NO5 140.039:[C7H8O3]+;158.0485:[C10H8O2-2H]+;186.0434:[C11H8O3-2H]+;194.0692:[C10H13NO3-H]+;204.0546:[C11H10NO3]+;222.0655:[C11H12NO4]+;287.1291:[C16H17NO4]+;305.1375:[C16H17NO5+H]+H+ UHFFFAOYSA BMLISYWKQYPHKW 264.29517016485306 140.039_162.1;158.0485_207.3;186.0434_207.3;194.0692_377.0;204.0546_659.7;222.0655_999.0;287.1291_546.6;305.1375_282.7 8 13 186 186_CNP0108979 0.006240653858281674 0.950500476529591 InChI=1S/C22H29NO5/c1-13-19-15(24)11-22(2,3)12-18(19)28-20(13)21(25)23-9-8-14-6-7-16(26-4)17(10-14)27-5/h6-7,10,15,24H,8-9,11-12H2,1-5H3,(H,23,25) 1201.0;708.0;1915.0;708.0;1715.0;1715.0;696.0;1244.0 2 140.039:c1([C])c([C][O])[c]oc1[C]=O;176.0597:[c]1[c]c([C][C][N][C]=O)[c]c([c]1)O[C];186.0434:[c]1[c]c([C][C][N]C([c])=O)[c]c([c]1)O[C];194.0692:[c]1[c]c([C][C][N][C]=O)[c]c(c1[O])O[C];204.0546:[c]1[c]c([C][C][N]C([c]o)=O)[c]c([c]1)O[C];222.0655:[c]1[c]c([C][C][N]C([c]o)=O)[c]c(c1[O])O[C];287.1291:[c]1[c]c([C][C][N]C(c2c([C])[c][c]o2)=O)[c]c(c1O[C])O[C];305.1375:[c]1[c]c([C][C][N]C(c2[c]c([C][O])[c]o2)=O)[c]c(c1O[C])O[C] 387.204573028 CNP0223691 C22H29NO5 140.039:[C7H5O3+2H]+H+;176.0597:[C10H10NO2]+;186.0434:[C11H10NO2-2H]+;194.0692:[C10H11NO3]+H+;204.0546:[C11H10NO3]+;222.0655:[C11H11NO4]+H+;287.1291:[C16H17NO4]+;305.1375:[C16H16NO5+2H]+H+ UHFFFAOYSA CPFUFDGQRVCIEK 263.28605378399914 140.039_162.1;176.0597_282.7;186.0434_207.3;194.0692_377.0;204.0546_659.7;222.0655_999.0;287.1291_546.6;305.1375_282.7 8 13 186 186_CNP0223691 0.006139111794015056 0.9443924118582028 InChI=1S/C20H26FN5O2/c1-26-12-16(23-20(27)22-15-5-3-2-4-6-15)11-17(26)19-24-18(25-28-19)13-7-9-14(21)10-8-13/h7-10,15-17H,2-6,11-12H2,1H3,(H2,22,23,27) 1772.0;1137.0;1729.0;1061.0;753.0;665.0;305.0 2 140.039:[c]([c][c]-c1n[c]on1)[c]F;158.0485:[c]1[c]c([c][c][c]1)-c2nc([C])on2;176.0597:[C]1([C][C](c2nc(-[c])no2)N([C])[C]1)[N];194.0692:[C]1([C][C](c2n[c]no2)N([C])[C]1)[N][C][O];204.0546:[c]1[c]c([c][c]c1F)-c2nc([C][N][C])on2;287.1291:[c]1[c]c([c][c]c1F)-c2nc([C]3[C][C]([C]N3[C])[N][C]=[N])on2;305.1375:[c]1[c]c([c][c]c1F)-c2nc([C]3[C][C]([C]N3[C])[N]C(=[N])[O])on2 387.207053292 CNP0013262 C20H26FN5O2 140.039:[C6H2FN2O+2H]+H+;158.0485:[C9H5N2O]+H+;176.0597:[C8H10N4O-2H]+;194.0692:[C8H11N4O2-H]+;204.0546:[C10H8FN3O-H]+;287.1291:[C14H13FN5O]+H+;305.1375:[C14H15FN5O2]+H+ UHFFFAOYSA XNMQRCSHTKQLQG 261.5941364380353 140.039_162.1;158.0485_207.3;176.0597_282.7;194.0692_377.0;204.0546_659.7;287.1291_546.6;305.1375_282.7 7 13 186 186_CNP0013262 0.006037944167720739 0.9322566477811012 InChI=1S/C22H29NO5/c1-5-6-7-14-16-9-15-18-11(2)20(21-19(25-4)12(3)22(24)28-21)27-17(18)8-13(26-16)10-23(14)15/h8,11,13-16,18H,5-7,9-10H2,1-4H3 1056.0;808.0;1256.0;1256.0;1408.0;1144.0;1361.0;1113.0;1201.0 2 138.9919:C1(=[C]C(=O)OC1=[C][O])O[C];140.039:C1([C])=C(C(=[C])OC1=O)O[C];176.0597:[C]12[C]=C([C][C]3[C][C]([C]([C])N3[C]1)O2)[O];186.0434:[C]1([C])[C]C(=[C])OC1=C2[C]=C([C])C(=O)O2;194.0692:C1([C])=C(C(=C2[C][C][C]O2)OC1=O)O[C];204.0546:C1([C])=C(C(=C2[C][C]C(=[C])O2)OC1=O)O[C];222.0655:C1([C])=C(C(=[C]O[C]=[C][C]([C])[O])OC1=O)O[C];287.1291:[C]1([C])[C]2[C]3[C][C]O[C]([C]=C2OC1=C4[C]=C([C])C(=O)O4)[C][N]3;305.1375:C1([C])=C(C(=C2[C][C]3[C]4[C][C]O[C]([C]=C3O2)[C][N]4)OC1=O)O[C] 387.204573028 CNP0173855 C22H29NO5 138.9919:[C6H3O4]+;140.039:[C7H6O3+H]+H+;176.0597:[C10H12NO2-2H]+;186.0434:[C11H8O3-2H]+;194.0692:[C10H8O4+H]+H+;204.0546:[C11H9O4-H]+;222.0655:[C11H10O5]+;287.1291:[C16H15NO4+H]+H+;305.1375:[C16H16NO5+2H]+H+ UHFFFAOYSA OWMYSJJZAWEDSL 258.23256270671044 138.9919_122.5;140.039_162.1;176.0597_282.7;186.0434_207.3;194.0692_377.0;204.0546_659.7;222.0655_999.0;287.1291_546.6;305.1375_282.7 9 13 186 186_CNP0173855 0.006231541378858086 0.8635676438865608 InChI=1S/C22H29NO5/c1-13(9-11-18(24)23-15-6-4-5-7-15)8-10-16-20(25)19-17(12-28-22(19)26)14(2)21(16)27-3/h8,15,25H,4-7,9-12H2,1-3H3,(H,23,24) 1324.0;1172.0;348.0;1060.0;665.0;613.0 2 140.039:[c]([C])c1[C]OC(c1[c][O])=O;186.0434:[C]([C])c1c(c2c([C]OC2=O)c([C])[c]1)[O];194.0692:c1([C])c2[C]OC(c2c([c]c1O[C])[O])=O;204.0546:[C]([C])c1c(c2c([C]OC2=O)[c]c1O[C])[O];287.1291:[C]([C]=C([C])[C][C]C(=[N])[O])c1c(c2c([C]OC2=O)c([C])[c]1)[O];305.1375:[C]([C]=C([C])[C][C][C][O])c1c(c2c([C]OC2=O)c([C])c1O[C])[O] 387.204573028 CNP0188927 C22H29NO5 140.039:[C7H6O3+H]+H+;186.0434:[C11H8O3-2H]+;194.0692:[C10H9O4]+H+;204.0546:[C11H9O4-H]+;287.1291:[C16H16NO4]+H+;305.1375:[C17H20O5]+H+ UHFFFAOYSA OCORRTIZMPWMTN 239.2058949455562 140.039_162.1;186.0434_207.3;194.0692_377.0;204.0546_659.7;287.1291_546.6;305.1375_282.7 6 13 186 186_CNP0188927 0.005969961391115238 0.8329499455224384 InChI=1S/C22H29NO5/c1-13(20(27)28)17-15(22(4)9-5-8-21(2,3)12-22)7-6-14-10-23(11-16(24)25)19(26)18(14)17/h6-7,13H,5,8-12H2,1-4H3,(H,24,25)(H,27,28) 1224.0;1729.0;653.0;1784.0;1156.0;796.0 2 140.039:[c]1[C]N([C]C(=O)[O])C([c]1)=O;194.0692:[c][c]c1[C][N]C(c1[c][C]([C])C(=O)[O])=O;204.0546:[c]1[c]c2[C][N]C(c2c([C]([C])C(=O)[O])[c]1)=O;222.0655:[C]([C])([c]c1c([c])[C]N([C][C]=O)C1=O)C(=O)[O];287.1291:[c]1[c]c2[C]N([C][C]=O)C(c2c([C]([C])C(=O)[O])c1[C]([C])[C])=O;305.1375:[c]1[c]c2[C]N([C]C(=O)[O])C(c2c([C]([C])C(=O)[O])c1[C]([C])[C])=O 387.204573028 CNP0431871 C22H29NO5 140.039:[C6H5NO3]+H+;194.0692:[C10H9NO3+2H]+H+;204.0546:[C11H9NO3]+H+;222.0655:[C11H9NO4+2H]+H+;287.1291:[C16H15NO4+H]+H+;305.1375:[C16H17NO5+H]+H+ UHFFFAOYSA NFKCEWLLJVBQDL 230.72487554862627 140.039_162.1;194.0692_377.0;204.0546_659.7;222.0655_999.0;287.1291_546.6;305.1375_282.7 6 13 186 186_CNP0431871 0.005725440222604919 0.8329499455224384 InChI=1S/C22H29NO5/c1-13(20(27)28)18-15-10-23(11-17(24)25)19(26)14(15)6-7-16(18)22(4)9-5-8-21(2,3)12-22/h6-7,13H,5,8-12H2,1-4H3,(H,24,25)(H,27,28) 1224.0;1729.0;653.0;1784.0;1156.0;796.0 2 140.039:[c]1[C]N([C]C(=O)[O])C([c]1)=O;194.0692:[c][c]c1c([C][N]C1=O)[c][C]([C])C(=O)[O];204.0546:[c]1[c]c2c([C][N]C2=O)c([C]([C])C(=O)[O])[c]1;222.0655:[C]([C])([c]c1[C]N([C][C]=O)C(c1[c])=O)C(=O)[O];287.1291:[c]1[c]c2c([C]N([C][C]=O)C2=O)c([C]([C])C(=O)[O])c1[C]([C])[C];305.1375:[c]1[c]c2c([C]N([C]C(=O)[O])C2=O)c([C]([C])C(=O)[O])c1[C]([C])[C] 387.204573028 CNP0434158 C22H29NO5 140.039:[C6H5NO3]+H+;194.0692:[C10H9NO3+2H]+H+;204.0546:[C11H9NO3]+H+;222.0655:[C11H9NO4+2H]+H+;287.1291:[C16H15NO4+H]+H+;305.1375:[C16H17NO5+H]+H+ UHFFFAOYSA SRLMMLDGTFAEFU 230.72487554862627 140.039_162.1;194.0692_377.0;204.0546_659.7;222.0655_999.0;287.1291_546.6;305.1375_282.7 6 13 186 186_CNP0434158 0.005729285376055091 0.8259128742927481 InChI=1S/C22H29NO5/c1-12(2)17(11-24)23-20(25)9-16-13(3)15-8-14-6-7-22(4,5)28-18(14)10-19(15)27-21(16)26/h8,10,12,17,24H,6-7,9,11H2,1-5H3,(H,23,25) 1013.0;1056.0;1156.0;1156.0;1572.0;613.0;1256.0 2 140.039:[c]([C])c([C]C(=[N])[O])c(=O)o;158.0485:c1([C])c2[c][c][c][c]c2oc([c]1)=O;186.0434:c1([C])c2[c]c([C])c([c]c2oc([c]1)=O)[O];194.0692:[C]([C])([C])[C]N=C([C]c([c][C])c(=O)o)[O];222.0655:c1([C])c([c])[c]oc(c1[C]C(=N[C][C][O])[O])=O;287.1291:[C]1[C]c2[c]c3c([C])c([C][C][O])c(=O)oc3[c]c2OC1([C])[C];305.1375:[C]([C])[C]([C][O])N=C([C]c1c([C])c2[c][c]c([c]c2oc1=O)[O])[O] 387.204573028 CNP0222634 C22H29NO5 140.039:[C6H6NO3]+;158.0485:[C10H5O2]+H+;186.0434:[C11H7O3-H]+;194.0692:[C10H13NO3-H]+;222.0655:[C11H11NO4]+H+;287.1291:[C17H18O4]+H+;305.1375:[C16H16NO5+2H]+H+ UHFFFAOYSA RHHNPXVWGJKNMX 228.7756259059257 140.039_162.1;158.0485_207.3;186.0434_207.3;194.0692_377.0;222.0655_999.0;287.1291_546.6;305.1375_282.7 7 13 186 186_CNP0222634 0.005838525866410406 0.7808267121360238 InChI=1S/C22H29NO5/c1-6-14(2)12-13-19(24)23-20(16(4)18-10-8-7-9-11-18)22(27)28-17(5)15(3)21(25)26/h6-13,15-17,20H,1-5H3,(H,23,24)(H,25,26) 653.0;973.0;808.0;808.0;448.0 2 158.0485:[C]([C])([C]([C])OC([C])=O)C(=O)[O];176.0597:[c]1[c][c][c]c([c]1)[C]([C])[C](C(=O)[O])[N];204.0546:[c]1[c][c][c]c([c]1)[C]([C])[C](C(=O)[O])N=[C][O];287.1291:[c]1[c][c][c]c([c]1)[C]([C])[C](C(=O)O[C]([C])[C]([C])C(=O)[O])N=[C];305.1375:[c]1[c][c][c]c([c]1)[C]([C])[C](C(=O)O[C]([C])[C]([C])C(=O)[O])N=[C][O] 387.204573028 CNP0120867 C22H29NO5 158.0485:[C7H10O4]+;176.0597:[C10H10NO2]+;204.0546:[C11H11NO3-H]+;287.1291:[C16H18NO4-H]+;305.1375:[C16H20NO5-H]+ UHFFFAOYSA VVPVXDHEFAYPAR 216.28688128388143 158.0485_207.3;176.0597_282.7;204.0546_659.7;287.1291_546.6;305.1375_282.7 5 13 186 186_CNP0120867 0.0056719031837717355 0.7763562682596045 InChI=1S/C20H29N5OS/c1-2-23-9-6-20(26,7-10-23)17-16-27-19(22-17)15-24-11-13-25(14-12-24)18-5-3-4-8-21-18/h3-5,8,16,26H,2,6-7,9-15H2,1H3 1406.0;958.0;1573.0;1773.0;1158.0;1256.0;1463.0 2 138.9919:c1([c]sc([C][N])n1)[C][O];140.039:[C][C][N][C]c1n[c][c]s1;194.0692:[C]1[C]N([C][C]N1[c])[C]c2n[c][c]s2;204.0546:[C]1[C]N([C][C]N1[c][c])[C]c2n[c][c]s2;222.0655:[C]1[C]C([C][C]N1[C])(c2[c]sc([C][N])n2)[O];287.1291:[c]1[c][c]c(n[c]1)N2[C][C]N([C][C]2)[C]c3nc([c]s3)[C][C];305.1375:[c]1[c][c]c(n[c]1)[N][C][C][N][C]c2nc([c]s2)C([C])([C][C])[O] 387.209281548 CNP0007502 C20H29N5OS 138.9919:[C5H4N2OS-H]+;140.039:[C6H7N2S]+H+;194.0692:[C9H11N3S]+H+;204.0546:[C10H12N3S-2H]+;222.0655:[C10H14N3OS-2H]+;287.1291:[C15H16N4S+2H]+H+;305.1375:[C15H18N4OS+2H]+H+ UHFFFAOYSA JYAIPZONCQCICW 215.04858045610837 138.9919_122.5;140.039_162.1;194.0692_377.0;204.0546_659.7;222.0655_999.0;287.1291_546.6;305.1375_282.7 7 13 186 186_CNP0007502 0.005501899330329054 0.7608874689624165 InChI=1S/C20H26N4O4/c1-20(2,3)9-17(25)21-13-8-14(24(4)10-13)19-22-18(23-28-19)12-5-6-15-16(7-12)27-11-26-15/h5-7,13-14H,8-11H2,1-4H3,(H,21,25)/p+1 2780.0;1473.0;1268.0;1373.0;796.0;753.0;1704.0;1201.0 2 140.039:[c]([c]c1[c]O[C]O1)-[c]no;158.0485:[c]1[c]c([c][c][c]1)-c2nc([C])on2;176.0597:[c]1[c]c([c]c([c]1)O[C])-c2n[c]on2;186.0434:[c]1[c]c([c][c]c1[O])-c2nc([C][C])on2;194.0692:[C]1([C][C](c2n[c]no2)N([C])[C]1)[N+]=[C][O];204.0546:[c]1[c]c([c]c2c1O[C]O2)-c3nc([C])on3;287.1291:[c]1[c]c([c]c2c1O[C]O2)-[c]n[c][C]3[C][C]([C]N3[C])[N+]=[C][O];305.1375:[c]1[c]c([c]c2c1O[C]O2)-c3nc([C]([C][C][N+]=[C][O])[N][C])on3 387.2026817640901 CNP0067401 C20H27N4O4+ 140.039:[C6H3NO3+2H]+H+;158.0485:[C9H4N2O+H]+H+;176.0597:[C9H5N2O2+2H]+H+;186.0434:[C10H6N2O2]+;194.0692:[C8H11N4O2-H]+;204.0546:[C10H6N2O3+H]+H+;287.1291:[C15H16N3O3]+H+;305.1375:[C14H14N4O4+2H]+H+ UHFFFAOYSA SNKURHNNGYZEQR 210.76376500961496 140.039_162.1;158.0485_207.3;176.0597_282.7;186.0434_207.3;194.0692_377.0;204.0546_659.7;287.1291_546.6;305.1375_282.7 8 13 186 186_CNP0067401 0.0054833851076366525 0.7393493061366261 InChI=1S/C22H29NO5/c1-5-6-8-21-14-7-9-23(21)13-10-15(21)27-22(14)16(13)11(2)18(28-22)19-17(25-4)12(3)20(24)26-19/h11,13-16H,5-10H2,1-4H3 1056.0;808.0;1256.0;1404.0;1504.0;1144.0;1201.0 2 138.9919:C1(=[C]C(=O)OC1=[C][O])O[C];140.039:C1([C])=C(C(=[C])OC1=O)O[C];176.0597:[C]1[C][C]2C3([C])[C]4[C][C]([C]C2(O4)[O])N13;194.0692:[C]([C])C(=C1C(=C([C])C(=O)O1)O[C])O[C];222.0655:[C]1([C])[C][C]([O])OC1=C2C(=C([C])C(=O)O2)O[C];287.1291:[C]([C])C12[C]3[C][C]N2[C]4[C][C]1OC35[C]4[C]([C])C(=[C]O[C]=O)O5;305.1375:[C]1([C])[C]2[C]3[C][C]4[C]([C]C2(O4)OC1=C5C(=C([C])C(=O)O5)O[C])[N]3 387.204573028 CNP0122356 C22H29NO5 138.9919:[C6H3O4]+;140.039:[C7H6O3+H]+H+;176.0597:[C10H12NO2-2H]+;194.0692:[C10H10O4]+;222.0655:[C11H11O5-H]+;287.1291:[C16H18NO4-H]+;305.1375:[C16H16NO5+2H]+H+ UHFFFAOYSA DTVYAHOULQCSMS 204.7977523287333 138.9919_122.5;140.039_162.1;176.0597_282.7;194.0692_377.0;222.0655_999.0;287.1291_546.6;305.1375_282.7 7 13 186 186_CNP0122356 0.005541422138237086 0.6892361355598309 InChI=1S/C22H29NO5/c1-11(2)14-18(25)22(27)17-16-15-13(19(26)23(16)9-10-28-22)12(24)5-6-20(15,3)7-8-21(14,17)4/h11,14,18,25,27H,5-10H2,1-4H3 1392.0;1406.0;1449.0;1361.0;1768.0;1044.0;1392.0 2 140.039:[C]1[C]N([C]=[C][C]([O])O1)[C]=O;176.0597:[C]1[C]C(C(=[C]C1([C])[C][C])C([N])=O)=O;186.0434:[C]1[C]C(C2=C(C(=[C])[N]C2=O)C1([C])[C])=O;194.0692:[C]1[C]C(C(=[C][C]1[C])C([N][C][C][O])=O)=O;204.0546:[C]([C]N1[C]C(=C(C([C])=O)C1=O)[C]([C])[C])[O];287.1291:[C]1[C]C(C2=C3C4=C([C]([C])[C][C][C]13)[C]([O])O[C][C]N4C2=O)=O;305.1375:[C]1[C]N2C([C]=C([C]=O)C2=O)=C3[C]([C])[C]([C]([C])[C])[C](C3([O])O1)[O] 387.204573028 CNP0246639 C22H29NO5 140.039:[C6H5NO3]+H+;176.0597:[C10H11NO2-H]+;186.0434:[C11H9NO2-H]+;194.0692:[C10H11NO3]+H+;204.0546:[C11H11NO3-H]+;287.1291:[C16H16NO4]+H+;305.1375:[C16H18NO5]+H+ UHFFFAOYSA QINHVIKQXOBDPB 190.9165400099954 140.039_162.1;176.0597_282.7;186.0434_207.3;194.0692_377.0;204.0546_659.7;287.1291_546.6;305.1375_282.7 7 13 186 186_CNP0246639 0.005398473981849715 0.6598779342047058 InChI=1S/C20H29N5OS/c1-23-10-12-25(13-11-23)15-19-22-18(16-27-19)20(26)5-8-24(9-6-20)14-17-4-2-3-7-21-17/h2-4,7,16,26H,5-6,8-15H2,1H3 1406.0;958.0;2511.0;1158.0;1170.0;1549.0 2 138.9919:c1([c]sc([C][N])n1)[C][O];140.039:[C]([C])[N][C]c1n[c][c]s1;194.0692:[C]1[C]C([C][C]N1[C][c][c])([c][c]s)[O];222.0655:[C]1[C]C([C][C]N1[C])(c2[c]sc([C][N])n2)[O];287.1291:[c]1[c][c]c([C]N2[C][C][C]([C][C]2)c3[c]sc([C][N])n3)n[c]1;305.1375:[c]1[c][c]c([C][N][C][C][C](c2[c]sc([C]N([C])[C])n2)[O])n[c]1 387.209281548 CNP0391165 C20H29N5OS 138.9919:[C5H4N2OS-H]+;140.039:[C6H7N2S]+H+;194.0692:[C10H13NOS-H]+;222.0655:[C10H14N3OS-2H]+;287.1291:[C15H16N4S+2H]+H+;305.1375:[C15H18N4OS+2H]+H+ UHFFFAOYSA ICCXXYOFOQTSOL 182.78439786819573 138.9919_122.5;140.039_162.1;194.0692_377.0;222.0655_999.0;287.1291_546.6;305.1375_282.7 6 13 186 186_CNP0391165 0.005133478853414246 0.5817174354551321 InChI=1S/C22H29NO5/c1-13-16-6-8-18(26-5)14(2)20(16)28-21(25)17(13)7-9-19(24)23-15-10-11-27-22(3,4)12-15/h6,8,15H,7,9-12H2,1-5H3,(H,23,24) 1321.0;1420.0;896.0;1729.0;1529.0;696.0 2 140.039:[C]([C]c([c][C])c(=O)o)[C][O];158.0485:[c]1[c]c([c][C])c(c([C])[c]1)oc=O;186.0434:[c]1[c]c2[c][c]c(=O)oc2c([C])c1O[C];194.0692:[C]([C]c1c([C])c([c])[c]oc1=O)C(=[N])[O];204.0546:[c][c]c1c([C])c([C][C]C(=[N])[O])c(=O)o[c]1;287.1291:[c]1[c]c2c([C])c([C][C]C(=N[C])[O])c(=O)oc2c([C])c1O[C] 387.204573028 CNP0311905 C22H29NO5 140.039:[C7H8O3]+;158.0485:[C10H7O2-H]+;186.0434:[C11H8O3-2H]+;194.0692:[C10H9NO3+2H]+H+;204.0546:[C11H10NO3]+;287.1291:[C16H17NO4]+ UHFFFAOYSA ZFSOQBKJDATGMV 161.13415172344926 140.039_162.1;158.0485_207.3;186.0434_207.3;194.0692_377.0;204.0546_659.7;287.1291_546.6 6 13 186 186_CNP0311905 0.005028256713044145 0.5658756825241179 InChI=1S/C22H29NO5/c1-28-22-20(27)11-9-17(8-10-19(26)13-18(25)3-2-12-24)21(22)16-6-4-15(14-23)5-7-16/h4-7,9,11,18,24-25,27H,2-3,8,10,12-14,23H2,1H3 1584.0;1584.0;1784.0;908.0;1572.0;1324.0 2 158.0485:[c]1[c]c([c][c]c1-[c][c][c][O])[C][N];176.0597:[c]1[c]c([c][c]c1-[c]c([c][O])[O])[C][N];186.0434:[c]1[c]c([c][c]c1-[c]c(c([c])[O])[O])[C][N];194.0692:[c]1[c]c([c][c]c1-c2[c][c][c]c([c]2)[O])[C][N];287.1291:[c]([c])c([c])-c1c([C][C]C([C][C]([C])[O])=O)[c][c]c(c1O[C])[O];305.1375:[C]([C][C][O])[C]([C]C([C][C]c1[c][c]c(c(c1-[c][c])O[C])[O])=O)[O] 387.204573028 CNP0092523 C22H29NO5 158.0485:[C10H8NO]+;176.0597:[C10H9NO2]+H+;186.0434:[C11H10NO2-2H]+;194.0692:[C13H10NO-2H]+;287.1291:[C17H19O4]+;305.1375:[C17H22O5-H]+ UHFFFAOYSA OUQQFAOHAXMFFG 156.74602913201574 158.0485_207.3;176.0597_282.7;186.0434_207.3;194.0692_377.0;287.1291_546.6;305.1375_282.7 6 13 186 186_CNP0092523 0.004993157906508051 0.544900677880031 InChI=1S/C22H29NO5/c1-4-14(2)21(25)28-20-11-16-10-17(12-19(20)23(16)3)27-22(26)18(13-24)15-8-6-5-7-9-15/h4-9,16-20,24H,10-13H2,1-3H3 1584.0;1244.0;2120.0;865.0;1058.0 2 140.039:[c]([c])c([c])[C]([C][O])C(=O)[O];158.0485:[c]1[c][c][c]c([c]1)[C]C(=O)O[C][C];194.0692:[C]1[C][C]([C][C]N1[C])OC([C]([C][O])[c])=O;287.1291:[c]1[c][c][c]c([c]1)[C]([C][O])C(=O)O[C]2[C][C]3[C][C]([C]([C]2)[N]3)[O];305.1375:[c]1[c][c][c]c([c]1)[C]([C][O])C(=O)O[C]2[C][C][C][C]([C][C]2)O[C]=O 387.204573028 CNP0075119 C22H29NO5 140.039:[C7H7O3]+H+;158.0485:[C10H8O2-2H]+;194.0692:[C10H14NO3-2H]+;287.1291:[C16H19NO4-2H]+;305.1375:[C17H19O5+H]+H+ UHFFFAOYSA OPGJHCLCUNWOSH 150.93600973991 140.039_162.1;158.0485_207.3;194.0692_377.0;287.1291_546.6;305.1375_282.7 5 13 186 186_CNP0075119 0.004876672011701554 0.5394709626289197 InChI=1S/C17H29N3O7/c1-24-5-2-18-17(23)19-10-13-15(22)16-12(27-13)8-11(26-16)9-14(21)20-3-6-25-7-4-20/h11-13,15-16,22H,2-10H2,1H3,(H2,18,19,23) 853.0;1013.0;1268.0;665.0 2 140.039:[C]1[C][C]2[C]([C]([C]([C])O2)[O])O1;158.0485:[C]1([C][C]([C]([C][O])O1)[O])[C][C]=O;222.0655:[C]1[C]N([C][C]O1)C([C][C]2[C][C]([C]([C])O2)[O])=O;287.1291:[C]([C]N=C([N][C][C]1[C]([C]2[C]([C][C]([C][C]=O)O2)O1)[O])[O])[O] 387.200550268 CNP0412620 C17H29N3O7 140.039:[C7H10O3-2H]+;158.0485:[C7H9O4]+H+;222.0655:[C11H14NO4-2H]+;287.1291:[C12H18N2O6]+H+ UHFFFAOYSA KKCYLYIWNQWYCA 149.43199334335284 140.039_162.1;158.0485_207.3;222.0655_999.0;287.1291_546.6 4 13 186 186_CNP0412620 0.004710923267601881 0.5373698188784755 InChI=1S/C22H29NO5/c1-12(6-8-16(24)19-17(25)11-23-21(19)26)10-13(2)20-15(4)18-9-7-14(3)22(5,27-18)28-20/h6-8,10,13,15,18,20,24H,9,11H2,1-5H3,(H,23,26) 612.0;808.0;448.0;796.0;1516.0 2 140.039:C([C])(=C1C([C]N=C1[O])=O)[O];176.0597:[C](=[C]C([C])=[C])[C]=C1C([C]N=C1[O])=O;194.0692:[C](=[C]C([C])=[C])C(=C1C([C]N=C1[O])=O)[O];204.0546:[C](=[C][C]=[C][C][C])C(=C1C([C]N=C1[O])=O)[O];305.1375:[C](=[C]C([C])=[C][C]([C])[C]([C]([C])[C][O])[O])C(=C1C([C]N=C1[O])=O)[O] 387.204573028 CNP0296943 C22H29NO5 140.039:[C6H5NO3]+H+;176.0597:[C10H8NO2+H]+H+;194.0692:[C10H10NO3+H]+H+;204.0546:[C11H11NO3-H]+;305.1375:[C16H20NO5-H]+ UHFFFAOYSA WWRZQUIPJGHZFD 148.84998222379275 140.039_162.1;176.0597_282.7;194.0692_377.0;204.0546_659.7;305.1375_282.7 5 13 186 186_CNP0296943 0.004957382841194387 0.5202772987350546 InChI=1S/C22H29NO5/c1-7-22(23(2)3,17-11-9-8-10-12-17)15-28-21(24)16-13-18(25-4)20(27-6)19(14-16)26-5/h8-14H,7,15H2,1-6H3 1572.0;1784.0;460.0;1529.0;1529.0 2 140.039:c([c])([c][c]O[C])C(=O)O[C];158.0485:[c]([c]c([c]O[C])O[C])C(=O)[O];194.0692:c1([c]c(c(c([c]1)O[C])O[C])O[C])[C]=O;287.1291:[C]([C])[C]([C]OC([c][c]c([c]O[C])O[C])=O)c1[c][c][c][c][c]1;305.1375:[C]([C])[C]([C]OC(c1[c]c(c(c([c]1)O[C])O[C])O[C])=O)[c][c][c] 387.204573028 CNP0113022 C22H29NO5 140.039:[C7H7O3]+H+;158.0485:[C7H7O4+2H]+H+;194.0692:[C10H11O4-H]+;287.1291:[C17H19O4]+;305.1375:[C17H20O5]+H+ UHFFFAOYSA LORDFXWUHHSAQU 144.11540050720515 140.039_162.1;158.0485_207.3;194.0692_377.0;287.1291_546.6;305.1375_282.7 5 13 186 186_CNP0113022 0.00483362229807067 0.5122035150533408 InChI=1S/C20H29N5OS/c1-13(2)22-20(26)21-11-15-9-14-6-7-25(15)12-16(14)18-10-17(23-24(18)3)19-5-4-8-27-19/h4-5,8,10,13-16H,6-7,9,11-12H2,1-3H3,(H2,21,22,26) 1325.0;1570.0;1018.0;1490.0 2 140.039:[c]1[c][c]sc1-[c]nn[C];204.0546:[c]([c])sc([c])-c1[c]c([C][C][N])n([C])n1;287.1291:[c]1[c][c]sc1-c2[c]c([C]3[C]N4[C][C][C]3[C][C]4[C][N])nn2;305.1375:[C]1[C][C]2[C][C]([C]N=C([N])[O])N1[C][C]2c3[c]c(-[c]s)nn3[C] 387.209281548 CNP0415972 C20H29N5OS 140.039:[C6H6N2S+H]+H+;204.0546:[C10H10N3S]+;287.1291:[C15H17N4S+H]+H+;305.1375:[C14H19N5OS]+ UHFFFAOYSA PZJNRVCGOFNDGD 141.8789843273571 140.039_162.1;204.0546_659.7;287.1291_546.6;305.1375_282.7 4 13 186 186_CNP0415972 0.004640653377722244 0.4846047097957241 InChI=1S/C22H29NO5/c1-4-13-19-18(12(3)21(26)28-19)14-10-15(16-9-11(2)20(25)27-16)23-8-6-5-7-17(24)22(13,14)23/h11-13,15-16,19H,4-10H2,1-3H3 1856.0;1101.0;1201.0 2 204.0546:[C]1([C])[C][C]([C]2[C][C][C]([C]=O)N2[C])OC1=O;287.1291:[C]1([C])[C][C]([C]2[C]C3=C4[C]([C])C(=O)O[C]4[C]([C])[C]3[N]2)OC1=O;305.1375:[C]1([C])[C][C]([C]2[C]C3=C4[C]([C])C(=O)O[C]4[C]C3([C]=O)[N]2)OC1=O 387.204573028 CNP0315436 C22H29NO5 204.0546:[C11H12NO3-2H]+;287.1291:[C16H18NO4-H]+;305.1375:[C16H16NO5+2H]+H+ UHFFFAOYSA AZQNIKXQKXTZDF 134.23419013223838 204.0546_659.7;287.1291_546.6;305.1375_282.7 3 13 186 186_CNP0315436 0.004658771608088958 0.4801876719690324 InChI=1S/C22H29NO5/c1-4-13-14-7-5-6-8-23-15(16-9-11(2)20(25)27-16)10-17(24)22(18(14)23)12(3)21(26)28-19(13)22/h11-13,15-16,19H,4-10H2,1-3H3 1001.0;1549.0;1156.0;1201.0 2 140.039:[C]1[C][C]([C][C][C]=O)OC1=O;194.0692:[C]([C])[N][C]([C][C]=O)[C]1[C][C]([C])C(=O)O1;287.1291:[C]1[C][C]C=2[C][C]3C4([C]([C])C(=O)O3)C([C][C]([C][O])N([C]1)C24)=O;305.1375:[C]1([C])[C][C]([C]2[C]C(C34[C]([C])C(=O)O[C]4[C][C]=C3[N]2)=O)OC1=O 387.204573028 CNP0418534 C22H29NO5 140.039:[C7H7O3]+H+;194.0692:[C10H14NO3-2H]+;287.1291:[C16H18NO4-H]+;305.1375:[C16H16NO5+2H]+H+ UHFFFAOYSA SIELXTGPFIGRLA 133.01068263537695 140.039_162.1;194.0692_377.0;287.1291_546.6;305.1375_282.7 4 13 186 186_CNP0418534 0.004639215822852112 0.4290906928582502 InChI=1S/C22H29NO5/c1-23-9-8-22-12-18(26-3)16(24)11-14(22)15(23)7-6-13-10-17(25-2)20(27-4)21(28-5)19(13)22/h10-12,15-16,24H,6-9H2,1-5H3 2020.0;1201.0;1613.0;1144.0 2 140.039:c([c]O[C])(c([c])O[C])O[C];176.0597:[C]1[C][C]2[C]=C([C]([C]=C2[C][N]1)[O])O[C];287.1291:[C]1[C]c2[c]c(c(c(c2[C]([C]=[C]O[C])[C][C]1)O[C])O[C])O[C];305.1375:[c]1[c]c(c(c(c1C2([C])[C]=C([C]([C]=[C]2)[O])O[C])O[C])O[C])O[C] 387.204573028 CNP0143669 C22H29NO5 140.039:[C7H9O3-H]+;176.0597:[C10H12NO2-2H]+;287.1291:[C17H19O4]+;305.1375:[C17H19O5+H]+H+ UHFFFAOYSA OGIGDLIVQWNQJG 118.85695802128684 140.039_162.1;176.0597_282.7;287.1291_546.6;305.1375_282.7 4 13 186 186_CNP0143669 0.004786319275424082 0.3729245482866298 InChI=1S/C22H29NO5/c1-14-15(7-8-19(25-3)22(14)28-6)11-18(24)17-13-21(27-5)20(26-4)12-16(17)9-10-23-2/h7-8,12-13,23H,9-11H2,1-6H3 1572.0;1529.0;1224.0 2 140.039:[c]([c]c([c]O[C])O[C])[C]=O;287.1291:[C][C]c1[c]c(c([c]c1C([C][c]c([C])[c]O[C])=O)O[C])O[C];305.1375:[c]1[c]c([C]C([c][c]c([c]O[C])O[C])=O)c([C])c(c1O[C])O[C] 387.204573028 CNP0384297 C22H29NO5 140.039:[C7H7O3]+H+;287.1291:[C17H19O4]+;305.1375:[C17H20O5]+H+ UHFFFAOYSA ZJZWNKNHBBTRRN 103.29908832456064 140.039_162.1;287.1291_546.6;305.1375_282.7 3 13 186 186_CNP0384297 0.004371541191324171 0.3656323220178351 InChI=1S/C23H25N5O/c1-16-7-9-17(10-8-16)19-13-24-23(26-19)21-15-29-12-11-28(21)14-22-25-18-5-3-4-6-20(18)27(22)2/h3-10,13,21H,11-12,14-15H2,1-2H3,(H,24,26) 896.0;2089.0;2077.0;1629.0 2 140.039:[c]1[c][c][c][c]c1-c2[c]n[c]n2;158.0485:[c]([c])c([c])-c1[c]nc([C][C][O])n1;287.1291:[c]1[c][c]c2c([c]1)n([C])c([C][N][C]c3n[c]c(-c([c])[c][c])n3)n2;305.1375:[c]1[c][c]c2c([c]1)nc([C]N3[C][C]O[C][C]3c4n[c]c(-[c][c])n4)n2 387.20591042 CNP0127726 C23H25N5O 140.039:[C9H6N2-2H]+;158.0485:[C9H8N2O-2H]+;287.1291:[C17H15N5-2H]+;305.1375:[C17H16N5O-H]+ UHFFFAOYSA RNBNHEYZJJINKF 101.27916142813136 140.039_162.1;158.0485_207.3;287.1291_546.6;305.1375_282.7 4 13 186 186_CNP0127726 0.004190249436705757 0.3555987601138641 InChI=1S/C17H29N3O7/c1-24-5-2-18-14(21)9-11-8-12-16(26-11)15(22)13(27-12)10-19-17(23)20-3-6-25-7-4-20/h11-13,15-16,22H,2-10H2,1H3,(H,18,21)(H,19,23) 853.0;1013.0;665.0 2 140.039:[C]1[C][C]2[C]([C]([C]([C])O2)[O])O1;158.0485:[C]1([C]N=[C][O])[C]([C]([C]O1)[O])[O];287.1291:[C]([C]N=C([C][C]1[C][C]2[C]([C]([C]([C]N=[C][O])O2)[O])O1)[O])[O] 387.200550268 CNP0007513 C17H29N3O7 140.039:[C7H10O3-2H]+;158.0485:[C6H8NO4]+;287.1291:[C12H18N2O6]+H+ UHFFFAOYSA MNEDMUMOCMFSGZ 98.49989199657968 140.039_162.1;158.0485_207.3;287.1291_546.6 3 13 186 186_CNP0007513 0.004122652985457408 0.3512180257310604 InChI=1S/C22H29NO5/c1-13-9-18(24-2)19(25-3)11-14(13)10-17-16-12-20(26-4)22(28-6)21(27-5)15(16)7-8-23-17/h9,11-12,17,23H,7-8,10H2,1-6H3 2020.0;1013.0;1001.0;1784.0 2 140.039:c([c])(c([c]O[C])O[C])O[C];176.0597:[C]([C]c1[c][c][c]c(c1O[C])O[C])[N];194.0692:c1([c]c(c(c([c]1)O[C])O[C])O[C])[C][N];287.1291:[C]1[C]c2c([c]c(c(c2O[C])O[C])O[C])[C]([C][c][c][c][O])[N]1 387.204573028 CNP0152433 C22H29NO5 140.039:[C7H9O3-H]+;176.0597:[C10H10NO2]+;194.0692:[C10H12NO3]+;287.1291:[C16H19NO4-2H]+ UHFFFAOYSA YMHGNTFBIWALCF 97.28644045520282 140.039_162.1;176.0597_282.7;194.0692_377.0;287.1291_546.6 4 13 186 186_CNP0152433 0.004216198151330785 0.3463139832985913 InChI=1S/C22H29NO5/c1-11-9-23-10-12-7-17(24)14-4-3-13-15(19(25)28-2)8-20(18(13)14)21(12,26)6-5-16(11)22(20,23)27/h5-6,11-13,15-17,24,26-27H,3-4,7-10H2,1-2H3 1449.0;1349.0 2 287.1291:[C]1[C][C]2[C]([C]C3(C2=[C]1)[C]([C]=[C][C]([C][C])[C]3[O])[O])C(=O)O[C];305.1375:[C]1[C][C]2[C]([C]C3(C2=C1[C]([C])[O])[C]([C]=[C][C][C]3[O])[O])C(=O)O[C] 387.204573028 CNP0236222 C22H29NO5 287.1291:[C17H20O4-H]+;305.1375:[C17H20O5]+H+ UHFFFAOYSA TVUCVHPTQIJMKS 95.92803400353192 287.1291_546.6;305.1375_282.7 2 13 186 186_CNP0236222 0.004232326412901932 0.3426415281402925 InChI=1S/C23H25N5O/c1-27(2)19-9-7-16(8-10-19)22-25-26-23(29-22)17-11-12-28(14-17)15-18-13-24-21-6-4-3-5-20(18)21/h3-10,13,17,24H,11-12,14-15H2,1-2H3 1001.0;2910.0;1224.0 2 158.0485:[c]1[c]c([c][c][c]1)-c2nnc([C])o2;287.1291:[c]1[c][c]c2c([c]nc2[c]1)[C]N3[C][C][C]([C]3)[c]nn[c]-c([c])[c];305.1375:[c]1[c][c]c2c([c]nc2[c]1)[C]N3[C][C][C]([C]3)c4nnc(-c([c])[c])o4 387.20591042 CNP0259572 C23H25N5O 158.0485:[C9H5N2O]+H+;287.1291:[C18H17N4-2H]+;305.1375:[C18H17N4O]+ UHFFFAOYSA HSCHUKWORPMDQM 94.91077388614882 158.0485_207.3;287.1291_546.6;305.1375_282.7 3 13 186 186_CNP0259572 0.004112437906247724 0.311435067054523 InChI=1S/C20H26FN5O2/c1-28-9-7-22-20(27)18-12-25-8-6-15(18)10-17(25)11-26-13-19(23-24-26)14-2-4-16(21)5-3-14/h2-5,13,15,17-18H,6-12H2,1H3,(H,22,27) 348.0;1266.0 2 176.0597:[c]1[c]c([c][c]c1F)-c2[c]n([C])nn2;287.1291:[c]1[c]c([c][c]c1F)-c2[c]n([C][C]3[C][C][C]([C][N]3)[C][O])nn2 387.207053292 CNP0253780 C20H26FN5O2 176.0597:[C9H7FN3]+;287.1291:[C15H15FN4O]+H+ UHFFFAOYSA NEOJNFGUFRNWEQ 86.26666881233048 176.0597_282.7;287.1291_546.6 2 13 186 186_CNP0253780 0.004015902929078157 0.2383211063177306 InChI=1S/C20H26FN5O2/c1-28-13-17-10-26(24-23-17)11-18-8-15-6-7-25(18)12-19(15)20(27)22-9-14-2-4-16(21)5-3-14/h2-5,10,15,18-19H,6-9,11-13H2,1H3,(H,22,27) 1572.0;1337.0;1784.0 2 140.039:[c]([c][c][C]N=[C][O])c([c])F;158.0485:[c]1[c]c([c][c][c]1)[C]N=C([C][C])[O];287.1291:[C]1[C][C]2[C][C]([C]n3[c]c([C][O])nn3)N1[C][C]2C(=N[C][c])[O] 387.207053292 CNP0367646 C20H26FN5O2 140.039:[C7H6FNO]+H+;158.0485:[C10H10NO-2H]+;287.1291:[C14H19N5O2-2H]+ UHFFFAOYSA NRRRQZYPORJKPG 66.01430000848482 140.039_162.1;158.0485_207.3;287.1291_546.6 3 13 186 186_CNP0367646 0.00379372395690533 0.2368110039053773 InChI=1S/C20H26FN5O2/c21-16-3-1-14(2-4-16)10-22-20(28)19-13-25-7-5-15(19)9-18(25)12-26-11-17(6-8-27)23-24-26/h1-4,11,15,18-19,27H,5-10,12-13H2,(H,22,28) 1572.0;1337.0;1817.0 2 140.039:[c]([c][c][C]N=[C][O])c([c])F;158.0485:[c]1[c]c([c][c][c]1)[C]N=C([C][C])[O];287.1291:[c]1[c]c([c][c]c1F)[C]N=C([C]2[C]N([C])[C]([C][C]2)[C]n[c])[O] 387.207053292 CNP0137617 C20H26FN5O2 140.039:[C7H6FNO]+H+;158.0485:[C10H10NO-2H]+;287.1291:[C16H19FN3O-H]+ UHFFFAOYSA BBDWLIBQDLHGNW 65.59600573638738 140.039_162.1;158.0485_207.3;287.1291_546.6 3 13 186 186_CNP0137617 0.0037848447147910153 0.2348923695317302 InChI=1S/C22H29NO5/c1-15(6-8-17-9-10-18(25-2)14-20(17)27-4)23-22(24)13-16-7-11-19(26-3)21(12-16)28-5/h7,9-12,14-15H,6,8,13H2,1-5H3,(H,23,24) 665.0;305.0 2 176.0597:[c]1[c]c([c]c(c1O[C])O[C])[C][C]=[N];194.0692:[c]1[c]c([c]c(c1O[C])O[C])[C]C(=[N])[O] 387.204573028 CNP0360790 C22H29NO5 176.0597:[C10H10NO2]+;194.0692:[C10H12NO3]+ UHFFFAOYSA QNPHNBZPMNVQHE 65.06454921914685 176.0597_282.7;194.0692_377.0 2 13 186 186_CNP0360790 0.003943267130027887 0.2218416268665381 InChI=1S/C22H29NO5/c1-9-6-20-7-22(27)18-19(3)8-23(22)17-13(20)15(28-10(2)24)12(9)14(26)16(20)21(17,18)5-4-11(19)25/h11-18,25-27H,1,4-8H2,2-3H3 1492.0;1406.0 2 140.039:[C](=[C])[C]([C][O])[C]OC([C])=O;287.1291:C1(=[C])[C]C23[C][C]([C]C4([C])[C]3[C]([C]1[C]([C]2[C]4)OC([C])=O)[O])[O] 387.204573028 CNP0424947 C22H29NO5 140.039:[C7H9O3-H]+;287.1291:[C17H20O4-H]+ UHFFFAOYSA KLDNQFXMBMDPMZ 61.44952890078311 140.039_162.1;287.1291_546.6 2 13 186 186_CNP0424947 0.0037275649387817173 0.2202382782063782 InChI=1S/C22H29NO5/c1-12-6-10-20(2)8-4-5-9-21(20,3)15(12)16(24)14-17-22(27)13(19(26)28-17)7-11-23(22)18(14)25/h6,10,12-15,17,27H,4-5,7-9,11H2,1-3H3 753.0;1504.0;1392.0 2 140.039:[C]1[C][C]2C(=O)O[C]C2([N]1)[O];158.0485:[C]1[C][C](C(=O)[O])[C](N1[C]=O)[O];305.1375:[C](=[C][C]([C])[C]C([C]1[C]2C3([C]([C][C]N3C1=O)C(=O)O2)[O])=O)[C][C] 387.204573028 CNP0364212 C22H29NO5 140.039:[C6H7NO3-H]+;158.0485:[C6H6NO4+H]+H+;305.1375:[C16H18NO5]+H+ UHFFFAOYSA WOAILDKFDXKSIY 61.00540567097197 140.039_162.1;158.0485_207.3;305.1375_282.7 3 13 186 186_CNP0364212 0.003734333171446433 0.2190144212571508 InChI=1S/C23H25N5O/c1-16-22(17(2)28(27-16)21-10-6-7-13-24-21)19-11-12-20(14-19)26-23(29)25-15-18-8-4-3-5-9-18/h3-13,19-20H,14-15H2,1-2H3,(H2,25,26,29) 1244.0;1673.0 2 194.0692:[c]1[c][c]c(n[c]1)-n2c([C])c([c]n2)[C][C]=[C];305.1375:[c]1[c][c][c]c([c]1)[C]N=C([N][C]2[C]=[C][C]([C]2)c3[c]nn(c3[C])-[c])[O] 387.20591042 CNP0054479 C23H25N5O 194.0692:[C12H10N3-2H]+;305.1375:[C18H18N4O-H]+ UHFFFAOYSA KIAJYTXLRKDVLZ 60.666400615724974 194.0692_377.0;305.1375_282.7 2 13 186 186_CNP0054479 0.0037395366665630156 0.1733408492516422 InChI=1S/C25H26N2O2/c1-29-22-9-7-18(8-10-22)14-26-15-19-13-21(17-26)25-23(20-5-3-2-4-6-20)11-12-24(28)27(25)16-19/h2-12,19,21H,13-17H2,1H3/p+1 1201.0;1784.0 2 158.0485:[c]1[c][c]c2[C]([C][C][C]n2c1=O)[C];305.1375:[c]1[c]c([c][c]c1[O])[C][N+]2[C][C]3[C][C]([C]2)c4c([c][c]c(n4[C]3)=O)-[c] 387.20670452409 CNP0219443 C25H27N2O2+ 158.0485:[C10H10NO-2H]+;305.1375:[C19H19N2O2-2H]+ UHFFFAOYSA MVMYLJBOPMRACS 48.01494505890566 158.0485_207.3;305.1375_282.7 2 13 186 186_CNP0219443 0.0035825341455239267 0.1451429795998589 InChI=1S/C22H29NO5/c1-9-5-20-7-13-15-19(3)8-14(28-10(2)24)17(25)22(15)16(23(13)18(19)26)12(20)4-11(9)6-21(20,22)27/h11-18,25-27H,1,4-8H2,2-3H3 1492.0 2 305.1375:C([C])(=O)O[C]1[C]C2([C])[C]3[C]4[C][C]5[C][C](C3([C]1[O])[C]5[O])N4[C]2[O] 387.204573028 CNP0263198 C22H29NO5 305.1375:[C16H20NO5-H]+ UHFFFAOYSA FGERYDCMGOEROV 40.20421165155372 305.1375_282.7 1 13 186 186_CNP0263198 0.003471344580848025 0.124243085374628 InChI=1S/C23H25N5O/c29-23(24-19-9-5-2-6-10-19)21-15-27-12-11-18(21)13-20(27)14-28-16-22(25-26-28)17-7-3-1-4-8-17/h1-10,16,18,20-21H,11-15H2,(H,24,29) 2077.0 2 305.1375:[c]1[c][c][c]c([c]1)N=C([C]2[C][N][C]([C][C]2)[C]n3[c]c(-[c][c])nn3)[O] 387.20591042 CNP0074964 C23H25N5O 305.1375:[C17H17N5O-2H]+ UHFFFAOYSA BJNYRTYNCDMDLK 34.41499764173547 305.1375_282.7 1 13 186 186_CNP0074964 0.0033972276662938977 0.0868104897738931 InChI=1S/C22H29NO5/c1-4-16-19-17-10-9-15(8-7-13(2)20(24)25)23(17)11-5-6-18(19)27-22(16)12-14(3)21(26)28-22/h9-10,12-13,16,18-19H,4-8,11H2,1-3H3,(H,24,25) 1056.0;1244.0 2 140.039:C1([C])=[C]C([C][C])([O])OC1=O;176.0597:[C]([C][C]C(=O)[O])c1[c][c][c]n1[C][C] 387.204573028 CNP0335037 C22H29NO5 140.039:[C7H7O3]+H+;176.0597:[C10H12NO2-2H]+ UHFFFAOYSA GLIRVSUDAOBKPU 24.04627019554469 140.039_162.1;176.0597_282.7 2 13 186 186_CNP0335037 0.003375074914275948 0.0249408972758702 InChI=1S/C22H29NO5/c1-8-4-21-7-11-16-20(3)5-10(25)6-22(16)17(21)14(26)12(8)15(28-9(2)24)13(21)18(22)23(11)19(20)27/h10-19,25-27H,1,4-7H2,2-3H3 1492.0 2 140.039:[C](=[C])[C]([C][O])[C]OC([C])=O 387.204573028 CNP0424784 C22H29NO5 140.039:[C7H9O3-H]+ UHFFFAOYSA JFDDBMVESRQDLZ 6.908560893700456 140.039_162.1 1 13 186 186_CNP0424784 0.0030900444792329794 1.0 InChI=1S/C17H18O4/c1-20-15-12-17(19,16(21-2)11-14(15)18)10-6-9-13-7-4-3-5-8-13/h3-9,11-12,19H,10H2,1-2H3 696.0;1408.0;808.0;708.0;1784.0;720.0 2 140.0368:C([C]=[C]O[C])(C(=[C])O[C])=O;158.0494:C(=[C][C]([C]O[C])[O])([C]=O)O[C];176.0588:[C]=[C][C]C1([C]=[C]C([C]=C1O[C])=O)[O];194.0689:[C]=[C][C]C1([C]=C(C([C]=C1O[C])=O)[O])[O];204.0543:[C](=[C][C]C1([C]=C(C([C]=C1O[C])=O)[O])[O])[c];222.0638:[c]1[c][c][c]c([c]1)[C]=[C][C]C2([C]=[C]C([C]=[C]2)=O)[O] 286.120509056 CNP0298655 C17H18O4 140.0368:[C7H8O3]+;158.0494:[C7H8O4+H]+H+;176.0588:[C10H9O3-H]+;194.0689:[C10H10O4]+;204.0543:[C11H10O4-2H]+;222.0638:[C15H10O2]+ UHFFFAOYSA UJUNVNYVYMHQIS 322.69315992186654 140.0368_155.0;158.0494_378.9;176.0588_337.6;194.0689_551.2;204.0543_999.0;222.0638_964.6 6 12 187 187_CNP0298655 1.0 0.9992687398613084 InChI=1S/C17H18O4/c1-4-12(11-8-6-5-7-9-11)13-10-14(18)16(20-2)17(21-3)15(13)19/h4-10,12,18-19H,1H2,2-3H3 908.0;1224.0;808.0;708.0;1784.0;720.0 2 140.0368:[c]1[c]c([c]c(c1[O])O[C])[O];158.0494:c([c])(c(c([c][O])O[C])O[C])[O];176.0588:[C](=[C])[C]c1[c]c([c]c(c1[O])O[C])[O];194.0689:[C](=[C])[C]c1[c]c(c(c(c1[O])O[C])[O])[O];204.0543:[C](=[C])[C]([c])c1[c]c(c(c(c1[O])O[C])[O])[O];222.0638:[C](=[C])[C](c1[c][c][c][c][c]1)c2[c]c([c][c]c2[O])[O] 286.120509056 CNP0263606 C17H18O4 140.0368:[C7H5O3+2H]+H+;158.0494:[C7H9O4]+H+;176.0588:[C10H9O3-H]+;194.0689:[C10H10O4]+;204.0543:[C11H10O4-2H]+;222.0638:[C15H10O2]+ UHFFFAOYSA SGTZMKGDJCXTBM 322.45718727698727 140.0368_155.0;158.0494_378.9;176.0588_337.6;194.0689_551.2;204.0543_999.0;222.0638_964.6 6 12 187 187_CNP0263606 0.002166754224315998 0.9992687398613084 InChI=1S/C17H18O4/c1-20-16-13(11-14(18)17(21-2)15(16)19)10-6-9-12-7-4-3-5-8-12/h3-9,11,18-19H,10H2,1-2H3 908.0;1224.0;808.0;708.0;1784.0;720.0 2 140.0368:[c]1[c]c(c(c([c]1)[O])O[C])[O];158.0494:c([c])(c(c([c]O[C])[O])O[C])[O];176.0588:[C]=[C][C]c1[c]c(c(c([c]1)[O])O[C])[O];194.0689:[C]=[C][C]c1[c]c(c(c(c1[O])[O])O[C])[O];204.0543:[C](=[C][C]c1[c]c(c(c(c1[O])[O])O[C])[O])[c];222.0638:[c]1[c][c][c]c([c]1)[C]=[C][C]c2[c]c([c]c([c]2)[O])[O] 286.120509056 CNP0381148 C17H18O4 140.0368:[C7H5O3+2H]+H+;158.0494:[C7H9O4]+H+;176.0588:[C10H9O3-H]+;194.0689:[C10H10O4]+;204.0543:[C11H10O4-2H]+;222.0638:[C15H10O2]+ UHFFFAOYSA UNXRJDKKDAMIOH 322.45718727698727 140.0368_155.0;158.0494_378.9;176.0588_337.6;194.0689_551.2;204.0543_999.0;222.0638_964.6 6 12 187 187_CNP0381148 0.002173747775633029 0.978313113061699 InChI=1S/C17H18O4/c1-19-16(17(18)20-2)15(13-9-5-3-6-10-13)21-14-11-7-4-8-12-14/h3-12,15-16H,1-2H3 1684.0;1572.0;808.0;708.0;1784.0;720.0 2 140.0368:[c]([c])[C][C](C(=O)O[C])O[C];158.0494:[c]([c])O[C][C](C(=O)O[C])O[C];176.0588:[c]1[c][c][c]c([c]1)O[C][C]C(=O)O[C];194.0689:[c]1[c][c][c]c([c]1)O[C][C](C(=O)O[C])[O];204.0543:[c]1[c][c][c]c([c]1)O[C]([c])[C](C(=O)O[C])[O];222.0638:[c]1[c][c][c]c([c]1)[C]([C][C]=O)Oc2[c][c][c][c][c]2 286.120509056 CNP0000153 C17H18O4 140.0368:[C7H9O3-H]+;158.0494:[C7H9O4]+H+;176.0588:[C10H9O3-H]+;194.0689:[C10H10O4]+;204.0543:[C11H10O4-2H]+;222.0638:[C15H10O2]+ UHFFFAOYSA NPTMPKBEAUYEAM 315.69494984687793 140.0368_155.0;158.0494_378.9;176.0588_337.6;194.0689_551.2;204.0543_999.0;222.0638_964.6 6 12 187 187_CNP0000153 0.0021742668356648383 0.9650852949859384 InChI=1S/C17H18O4/c1-20-16-10-13(15(19)11-17(16)21-2)14(18)9-8-12-6-4-3-5-7-12/h3-7,10-11,19H,8-9H2,1-2H3 808.0;808.0;448.0;1784.0;720.0 2 140.0368:[c]1[c]c(c([c]c1[O])O[C])[O];176.0588:c1([c]c(c([c][c]1)O[C])O[C])C([C])=O;194.0689:c1([c]c(c([c]c1[O])O[C])O[C])C([C])=O;204.0543:[C]([C][c])C(c1[c]c(c([c]c1[O])O[C])[O])=O;222.0638:[c]1[c][c][c]c([c]1)[C][C]C(c2[c][c][c][c]c2[O])=O 286.120509056 CNP0107538 C17H18O4 140.0368:[C7H6O3+H]+H+;176.0588:[C10H9O3-H]+;194.0689:[C10H11O4-H]+;204.0543:[C11H10O4-2H]+;222.0638:[C15H10O2]+ UHFFFAOYSA QNHIYZMCCPZIMU 311.4264234331392 140.0368_155.0;176.0588_337.6;194.0689_551.2;204.0543_999.0;222.0638_964.6 5 12 187 187_CNP0107538 0.0021634826277128335 0.9650852949859384 InChI=1S/C17H18O4/c1-20-13-10-15(19)17(16(11-13)21-2)14(18)9-8-12-6-4-3-5-7-12/h3-7,10-11,19H,8-9H2,1-2H3 808.0;808.0;448.0;1784.0;720.0 2 140.0368:c1([c]c([c]c([c]1)O[C])[O])[O];176.0588:c1([c][c]c(C([C])=O)c([c]1)O[C])O[C];194.0689:c1([c]c(c(C([C])=O)c([c]1)O[C])[O])O[C];204.0543:[C]([C][c])C(c1c([c]c([c]c1O[C])[O])[O])=O;222.0638:[c]1[c][c][c]c([c]1)[C][C]C(c2c([c][c][c][c]2)[O])=O 286.120509056 CNP0169290 C17H18O4 140.0368:[C7H6O3+H]+H+;176.0588:[C10H9O3-H]+;194.0689:[C10H11O4-H]+;204.0543:[C11H10O4-2H]+;222.0638:[C15H10O2]+ UHFFFAOYSA JAJFQMZJIQDRSX 311.4264234331392 140.0368_155.0;176.0588_337.6;194.0689_551.2;204.0543_999.0;222.0638_964.6 5 12 187 187_CNP0169290 0.002155709431511178 0.9650852949859384 InChI=1S/C17H18O4/c1-20-15-10-13(18)11-16(21-2)17(15)14(19)9-8-12-6-4-3-5-7-12/h3-7,10-11,18H,8-9H2,1-2H3 808.0;808.0;448.0;1784.0;720.0 2 140.0368:c1([c]c([c]c([c]1)O[C])[O])[O];176.0588:[c]1[c]c(c(C([C])=O)c([c]1)O[C])O[C];194.0689:c1([c]c(c(C([C])=O)c([c]1)O[C])O[C])[O];204.0543:[C]([C][c])C(c1c([c]c([c]c1O[C])[O])[O])=O;222.0638:[c]1[c][c][c]c([c]1)[C][C]C(c2[c][c]c([c][c]2)[O])=O 286.120509056 CNP0208197 C17H18O4 140.0368:[C7H6O3+H]+H+;176.0588:[C10H9O3-H]+;194.0689:[C10H11O4-H]+;204.0543:[C11H10O4-2H]+;222.0638:[C15H10O2]+ UHFFFAOYSA SHCDEUOTYRXNPS 311.4264234331392 140.0368_155.0;176.0588_337.6;194.0689_551.2;204.0543_999.0;222.0638_964.6 5 12 187 187_CNP0208197 0.002148113089813334 0.9080649299485788 InChI=1S/C17H18O4/c1-19-15-9-8-14-12(17(15)20-2)10-13(18)16(21-14)11-6-4-3-5-7-11/h3-9,13,16,18H,10H2,1-2H3 1268.0;808.0;708.0;1784.0;720.0 2 140.0368:[c]1[c]c([c]c(c1[O])O[C])[O];176.0588:[c]1[c]c2c([C][C]([C]O2)[O])c([c]1)O[C];194.0689:[c]1[c]c2c([C][C]([C]O2)[O])c(c1[O])O[C];204.0543:[c]1[c]c2c([C][C]([C]([c])O2)[O])c(c1[O])O[C];222.0638:[c]1[c][c][c]c([c]1)[C]2[C]([C]c3c([c][c][c][c]3)O2)[O] 286.120509056 CNP0206472 C17H18O4 140.0368:[C7H5O3+2H]+H+;176.0588:[C10H9O3-H]+;194.0689:[C10H10O4]+;204.0543:[C11H10O4-2H]+;222.0638:[C15H10O2]+ UHFFFAOYSA XHNJWOMLAILEBV 293.02634165933523 140.0368_155.0;176.0588_337.6;194.0689_551.2;204.0543_999.0;222.0638_964.6 5 12 187 187_CNP0206472 0.0021860614641772027 0.9080649299485788 InChI=1S/C17H18O4/c1-19-12-8-15(20-2)13-10-14(18)17(21-16(13)9-12)11-6-4-3-5-7-11/h3-9,14,17-18H,10H2,1-2H3 1268.0;808.0;708.0;1784.0;720.0 2 140.0368:c1([c]c([c]c([c]1)[O])O[C])[O];176.0588:[c]1[c]c(c2[C][C]([C]Oc2[c]1)[O])O[C];194.0689:c1([c]c(c2[C][C]([C]Oc2[c]1)[O])O[C])[O];204.0543:c1([c]c(c2[C][C]([C]([c])Oc2[c]1)[O])O[C])[O];222.0638:[c]1[c][c][c]c([c]1)[C]2[C]([C]c3[c][c][c][c]c3O2)[O] 286.120509056 CNP0229382 C17H18O4 140.0368:[C7H5O3+2H]+H+;176.0588:[C10H9O3-H]+;194.0689:[C10H10O4]+;204.0543:[C11H10O4-2H]+;222.0638:[C15H10O2]+ UHFFFAOYSA GZYJXCRMZGZMIS 293.02634165933523 140.0368_155.0;176.0588_337.6;194.0689_551.2;204.0543_999.0;222.0638_964.6 5 12 187 187_CNP0229382 0.00221178609375808 0.9080649299485788 InChI=1S/C17H18O4/c1-19-16-13-9-8-12(18)10-14(13)21-15(17(16)20-2)11-6-4-3-5-7-11/h3-10,15-18H,1-2H3 1268.0;808.0;708.0;1784.0;720.0 2 140.0368:[c]1[c]c([c]c(c1[C][O])[O])[O];176.0588:[c]1[c]c([c]c2c1[C][C]([C]O2)O[C])[O];194.0689:[c]1[c]c([c]c2c1[C]([C]([C]O2)O[C])[O])[O];204.0543:[c]1[c]c([c]c2c1[C]([C]([C]([c])O2)O[C])[O])[O];222.0638:[c]1[c][c][c]c([c]1)[C]2[C][C]c3[c][c]c([c]c3O2)[O] 286.120509056 CNP0325035 C17H18O4 140.0368:[C7H5O3+2H]+H+;176.0588:[C10H9O3-H]+;194.0689:[C10H10O4]+;204.0543:[C11H10O4-2H]+;222.0638:[C15H10O2]+ UHFFFAOYSA QMCOWBQRIZWDQI 293.02634165933523 140.0368_155.0;176.0588_337.6;194.0689_551.2;204.0543_999.0;222.0638_964.6 5 12 187 187_CNP0325035 0.0021809875199750527 0.8342221121894582 InChI=1S/C17H18O4/c1-9(2)5-6-11-13(21-4)8-7-12-14(11)17(20)16(19)10(3)15(12)18/h5,7-8,19H,6H2,1-4H3 1572.0;2384.0;1044.0;1772.0;796.0;1520.0 2 120.9808:[c]1[c]C([C]=C(C1=O)[O])=O;140.0368:C([C])(C([c][c])=O)=C([C]=O)[O];176.0588:[c]1[c]c(c(c([C])c1O[C])[C]=O)[C]=O;194.0689:C=1([C])C([c]c([c][c]O[C])C(C1[O])=O)=O;204.0543:[c]1[c]c2c([c]c1O[C])C(C(=[C]C2=O)[O])=O;222.0638:[C]([C]=C([C])[C])c1[c][c][c]c(c1[C]=O)C([C][C])=O 286.120509056 CNP0327372 C17H18O4 120.9808:[C6HO3]+;140.0368:[C7H5O3+2H]+H+;176.0588:[C10H7O3]+H+;194.0689:[C10H7O4+2H]+H+;204.0543:[C11H6O4+H]+H+;222.0638:[C15H12O2-2H]+ UHFFFAOYSA KMMSBLGZXLCRGI 269.19776945911013 120.9808_192.9;140.0368_155.0;176.0588_337.6;194.0689_551.2;204.0543_999.0;222.0638_964.6 6 12 187 187_CNP0327372 0.0020611322987729823 0.8269766229167735 InChI=1S/C17H18O4/c1-8(2)10-7-12(19-4)14-13-11(10)6-9(3)15(20-5)16(13)21-17(14)18/h6-8H,1-5H3 2648.0;2184.0;1224.0;2448.0;1572.0;720.0 2 120.9808:c1([c]O[C])[c][c]OC1=O;140.0368:c([C])([c])c([c]O[C]=O)O[C];176.0588:c1([C])[c][c]c2[c]C(=O)Oc2c1O[C];194.0689:[c]([C])c([c]OC([c]c([c])O[C])=O)O[C];204.0543:[c]1[c][c]c2c([c]O[C])C(=O)Oc2c1O[C];222.0638:[C]([C])([C])c1[c][c]c2c3c1[c]c([C])[c]c3OC2=O 286.120509056 CNP0205417 C17H18O4 120.9808:[C6H3O3-2H]+;140.0368:[C7H7O3]+H+;176.0588:[C10H7O3]+H+;194.0689:[C10H10O4]+;204.0543:[C11H7O4]+H+;222.0638:[C15H10O2]+ UHFFFAOYSA OBXFGCOBXVGRIP 266.8596996305276 120.9808_192.9;140.0368_155.0;176.0588_337.6;194.0689_551.2;204.0543_999.0;222.0638_964.6 6 12 187 187_CNP0205417 0.0019866978673466792 0.8252916265911712 InChI=1S/C15H16N3O3/c1-16(2)13-7-9-17(10-8-13)11-15(19)12-3-5-14(6-4-12)18(20)21/h3-10H,11H2,1-2H3/q+1 1629.0;958.0;1524.0;1460.0;1118.0;653.0 2 140.0368:[c]([c][c]C([C])=O)[c]N(=O)=O;158.0494:[c]1[c]c([c][c][c]1)C([C]n[c][c])=O;176.0588:[c]1[c]c([c][c]c1N=O)C([C]n[c])=O;186.0442:[c]1[c]c([c][c]c1N=O)C([C]n[c][c])=O;194.0689:[c]1[c]c([c][c][c]1)C([C]n2[c][c][c][c][c]2)=O;204.0543:[c]1[c]c([c][c]c1N(=O)=O)C([C]n[c][c])=O 286.11861779209 CNP0044414 C15H16N3O3+ 140.0368:[C6H4NO3+H]+H+;158.0494:[C10H8NO]+;176.0588:[C9H7N2O2]+H+;186.0442:[C10H8N2O2-2H]+;194.0689:[C13H10NO-2H]+;204.0543:[C10H8N2O3]+ UHFFFAOYSA OJGWCGTXJGFFNI 266.31596284176214 140.0368_155.0;158.0494_378.9;176.0588_337.6;186.0442_516.7;194.0689_551.2;204.0543_999.0 6 12 187 187_CNP0044414 0.0019214068908492885 0.8184234286585773 InChI=1S/C17H18O4/c1-19-16-9-12-7-8-20-17(14(12)10-15(16)18)11-21-13-5-3-2-4-6-13/h2-6,9-10,17-18H,7-8,11H2,1H3 2296.0;920.0;720.0;1784.0;1168.0 2 140.0368:[C]([C][c][c]c([c][O])O[C])[O];176.0588:[C]1[C]c2[c]c(c([c]c2[C]([C])O1)[O])[O];194.0689:[C]1[C]c2[c]c(c([c]c2[C]([C][O])O1)[O])[O];204.0543:[C]1[C]c2[c]c(c([c]c2[C]([C]O[c])O1)[O])[O];222.0638:[c]1[c][c][c]c([c]1)O[C][C]c2[c]c([c][c]c2[C])[O] 286.120509056 CNP0398057 C17H18O4 140.0368:[C7H9O3-H]+;176.0588:[C10H10O3-2H]+;194.0689:[C10H10O4]+;204.0543:[C11H10O4-2H]+;222.0638:[C15H11O2-H]+ UHFFFAOYSA XKBOQWFXKMVFQY 264.0996423479246 140.0368_155.0;176.0588_337.6;194.0689_551.2;204.0543_999.0;222.0638_964.6 5 12 187 187_CNP0398057 0.0019850909313745956 0.799964271261386 InChI=1S/C17H18O4/c18-14-8-12(7-6-11-4-2-1-3-5-11)21-17-10-16(20)15(19)9-13(14)17/h1-5,8,15-16,19-20H,6-7,9-10H2 708.0;808.0;808.0;448.0;1156.0 2 140.0368:c1([C][C]([C]([C][c]1)[O])[O])c=O;158.0494:c1([C][C]([C]([C]c1o)[O])[O])c=O;176.0588:c1([C])[c]c(c2[C][C][C]([C]c2o1)[O])=O;194.0689:c1([C])[c]c(c2[C][C]([C]([C]c2o1)[O])[O])=O;222.0638:[c]1[c][c][c]c([c]1)[C][C]c2[c]c([c]c([C][C])o2)=O 286.120509056 CNP0163164 C17H18O4 140.0368:[C7H8O3]+;158.0494:[C7H8O4+H]+H+;176.0588:[C10H9O3-H]+;194.0689:[C10H11O4-H]+;222.0638:[C15H11O2-H]+ UHFFFAOYSA KWVBDMMXVYZIIS 258.14299851792987 140.0368_155.0;158.0494_378.9;176.0588_337.6;194.0689_551.2;222.0638_964.6 5 12 187 187_CNP0163164 0.0020944903689607166 0.7527812872481031 InChI=1S/C17H18O4/c1-8-6-11(19-4)15(18)14-12(8)10(3)13-9(2)7-21-17(13)16(14)20-5/h6-8H,1-5H3 1256.0;2120.0;2415.0;2384.0;720.0 2 140.0368:c1([C])[c]oc2c1c([C])[c][c][c]2;176.0588:[c]([C])[c]c(C(C(=[C])O[C])=O)[c]O[C];194.0689:[C]([C])[C]=C(C([c]c([c]o)O[C])=O)O[C];204.0543:c1([C])[c]oc([c]1)c([c]C([C]O[C])=O)O[C];222.0638:[C]1([C])[C]=[C]C(c2c1c([C])c3c([C])[c]oc3[c]2)=O 286.120509056 CNP0167922 C17H18O4 140.0368:[C10H6O-2H]+;176.0588:[C10H10O3-2H]+;194.0689:[C10H11O4-H]+;204.0543:[C11H10O4-2H]+;222.0638:[C15H10O2]+ UHFFFAOYSA HVFFQTOJCIYENG 242.91737231214069 140.0368_155.0;176.0588_337.6;194.0689_551.2;204.0543_999.0;222.0638_964.6 5 12 187 187_CNP0167922 0.002133914837449876 0.7491401958175075 InChI=1S/C17H18O4/c1-8-5-9-10(6-13(8)21-4)14-11(7-12(9)18)17(2,3)16(20)15(14)19/h5-7,16,18,20H,1-4H3 2284.0;1572.0;1156.0;1920.0;1156.0 2 140.0368:[c]([c][c]O[C])[c]C([C][O])=O;176.0588:[c]1[c]c([c]c2c1C([C]([C]2[C])[O])=O)[O];194.0689:c1([C])[c]c2c([c][c]1)[c]c([c]c2[O])[C]([C])[C];204.0543:c1([c][c]O[C])[c]c([c][c]c1C([C][O])=O)[O];222.0638:c1([C])[c]c2c([c][c]1)c(c([c]c2[O])[C]([C])[C])[C]=O 286.120509056 CNP0110748 C17H18O4 140.0368:[C7H6O3+H]+H+;176.0588:[C10H7O3]+H+;194.0689:[C14H11O-H]+;204.0543:[C11H8O4]+;222.0638:[C15H11O2-H]+ UHFFFAOYSA DAHDDGQGIXQYJJ 241.74241701283736 140.0368_155.0;176.0588_337.6;194.0689_551.2;204.0543_999.0;222.0638_964.6 5 12 187 187_CNP0110748 0.001999366213416073 0.743229059750565 InChI=1S/C17H18O4/c1-8-5-9-10(6-12(8)18)14-11(7-13(9)21-4)17(2,3)16(20)15(14)19/h5-7,16,18,20H,1-4H3 2020.0;1920.0;1156.0;1920.0;1156.0 2 140.0368:[c]([c][c]O[C])[c]C([C][O])=O;176.0588:c1([c])[c]c([c][c]c1O[C])C([C][O])=O;194.0689:c1([C])[c]c2c([c]c1[O])[c]c([c][c]2)[C]([C])[C];204.0543:c1([c][c][O])[c]c([c][c]c1C([C][O])=O)O[C];222.0638:c1([C])[c]c2c([c]c1[O])c(c([c][c]2)[C]([C])[C])[C]=O 286.120509056 CNP0227239 C17H18O4 140.0368:[C7H6O3+H]+H+;176.0588:[C10H7O3]+H+;194.0689:[C14H11O-H]+;204.0543:[C11H8O4]+;222.0638:[C15H11O2-H]+ UHFFFAOYSA PYGWCJYJAFKWQP 239.83493383666757 140.0368_155.0;176.0588_337.6;194.0689_551.2;204.0543_999.0;222.0638_964.6 5 12 187 187_CNP0227239 0.001999593798898062 0.7348915091859258 InChI=1S/C17H18O4/c1-5-7-8-9-10-11-12-13-17(21-15(4)19)16(6-2)20-14(3)18/h5-7,12-13,16-17H,2H2,1,3-4H3 1072.0;796.0;908.0;696.0;896.0 2 140.0368:[C](=[C])[C]([C]([C])OC([C])=O)[O];158.0494:[C](=[C])[C]([C]OC([C])=O)O[C]=O;176.0588:[C](=[C])[C]([C]([C]=[C]C#[C])OC([C])=O)[O];194.0689:C(#[C])[C]=[C][C]([C]OC([C])=O)OC([C])=O;204.0543:[C](=[C])[C]([C]([C]=[C]C#[C])OC([C])=O)O[C]=O 286.120509056 CNP0197442 C17H18O4 140.0368:[C7H9O3-H]+;158.0494:[C7H8O4+H]+H+;176.0588:[C10H10O3-2H]+;194.0689:[C10H10O4]+;204.0543:[C11H10O4-2H]+ UHFFFAOYSA DNTJYQJNHFCXDN 237.14446329895583 140.0368_155.0;158.0494_378.9;176.0588_337.6;194.0689_551.2;204.0543_999.0 5 12 187 187_CNP0197442 0.0018133843259759076 0.728681044516535 InChI=1S/C17H18O4/c1-10(2)5-4-6-11-9-13(19)15-12(18)7-8-14(21-3)16(15)17(11)20/h5,7-9,18H,4,6H2,1-3H3 1772.0;1672.0;1044.0;1772.0;348.0 2 102.9703:[C]1=[C]C([c][c]C1=O)=O;140.0368:[c]([c][c][O])c([c][C]=O)O[C];176.0588:[c]1[c]c([c]c(c1O[C])C([C]=[C])=O)[O];194.0689:C1([C])=[C]C(c([c][O])c([c]O[C])C1=O)=O;204.0543:[c]1[c]c(c2C([C]=[C]C(c2c1O[C])=O)=O)[O] 286.120509056 CNP0148780 C17H18O4 102.9703:[C6HO2-2H]+;140.0368:[C7H6O3+H]+H+;176.0588:[C10H7O3]+H+;194.0689:[C10H7O4+2H]+H+;204.0543:[C11H7O4]+H+ UHFFFAOYSA OVTNFJRJFLMYCD 235.140388830207 102.9703_303.1;140.0368_155.0;176.0588_337.6;194.0689_551.2;204.0543_999.0 5 12 187 187_CNP0148780 0.0019026202157296937 0.728681044516535 InChI=1S/C17H18O4/c1-10(2)5-4-6-11-9-13(19)15-14(21-3)8-7-12(18)16(15)17(11)20/h5,7-9,18H,4,6H2,1-3H3 1772.0;1672.0;1044.0;1772.0;348.0 2 102.9703:[C]1=[C]C([c][c]C1=O)=O;140.0368:[c]([c]c([c][C]=O)[O])[c]O[C];176.0588:[c]1[c]c(c([c]c1O[C])C([C]=[C])=O)[O];194.0689:C1([C])=[C]C(c([c]O[C])c([c][O])C1=O)=O;204.0543:[c]1[c]c(c2c(C([C]=[C]C2=O)=O)c1O[C])[O] 286.120509056 CNP0259855 C17H18O4 102.9703:[C6HO2-2H]+;140.0368:[C7H6O3+H]+H+;176.0588:[C10H7O3]+H+;194.0689:[C10H7O4+2H]+H+;204.0543:[C11H7O4]+H+ UHFFFAOYSA DOQSBOUHOPLRMV 235.140388830207 102.9703_303.1;140.0368_155.0;176.0588_337.6;194.0689_551.2;204.0543_999.0 5 12 187 187_CNP0259855 0.0019027071398363916 0.7149585696751193 InChI=1S/C17H18O4/c1-10-4-7-14-16(8-10)21-17(11(2)20-14)12-5-6-13(18)15(9-12)19-3/h4-9,11,17-18H,1-3H3 1268.0;1932.0;2032.0;1672.0;1268.0 2 140.0368:[c]1[c]c([c]c(c1[O])[O])[C][O];176.0588:[c]1[c]c([c]c(c1[O])O[C])[C]O[c][c];194.0689:[c]1[c]c([c]c(c1[O])O[C])[C]O[c][c][O];204.0543:[c]1[c]c([c]c(c1[O])O[C])[C]2[C]O[c][c]O2;222.0638:[c]1[c]c([c]c([c]1)O[C])[C]Oc2[c]c([C])[c][c][c]2 286.120509056 CNP0129194 C17H18O4 140.0368:[C7H5O3+2H]+H+;176.0588:[C10H8O3]+;194.0689:[C10H8O4+H]+H+;204.0543:[C11H9O4-H]+;222.0638:[C15H12O2-2H]+ UHFFFAOYSA ALKYRLGACFEGAR 230.71224006168225 140.0368_155.0;176.0588_337.6;194.0689_551.2;204.0543_999.0;222.0638_964.6 5 12 187 187_CNP0129194 0.001894815104289278 0.7149585696751193 InChI=1S/C17H18O4/c1-10-4-7-14-16(8-10)20-11(2)17(21-14)12-5-6-13(18)15(9-12)19-3/h4-9,11,17-18H,1-3H3 1268.0;1932.0;2032.0;1672.0;1268.0 2 140.0368:[c]1[c]c([c]c(c1[O])[O])[C][O];176.0588:[c]1[c]c([c]c(c1[O])O[C])[C]O[c][c];194.0689:[c]1[c]c([c]c(c1[O])O[C])[C]O[c][c][O];204.0543:[c]1[c]c([c]c(c1[O])O[C])[C]2[C]O[c][c]O2;222.0638:[c]1[c]c([c]c([c]1)O[C])[C]Oc2[c][c]c([C])[c][c]2 286.120509056 CNP0296169 C17H18O4 140.0368:[C7H5O3+2H]+H+;176.0588:[C10H8O3]+;194.0689:[C10H8O4+H]+H+;204.0543:[C11H9O4-H]+;222.0638:[C15H12O2-2H]+ UHFFFAOYSA IYHPDFHDTHHOBC 230.71224006168225 140.0368_155.0;176.0588_337.6;194.0689_551.2;204.0543_999.0;222.0638_964.6 5 12 187 187_CNP0296169 0.0018963045245305962 0.7041078986200495 InChI=1S/C17H18O4/c1-4-5-6-7-8-9-10-11-12-13-17(21-16(3)19)14-20-15(2)18/h4-5,10-13,17H,14H2,1-3H3 1072.0;612.0;908.0;1185.0;896.0 2 140.0368:[C]([C])=[C][C]([C][O])OC([C])=O;158.0494:C([C])(=O)O[C][C]([C])OC([C])=O;176.0588:C(#[C])[C]=[C][C]=[C][C]([C][O])OC([C])=O;194.0689:[C]([C])=[C][C]=[C][C]([C]O[C]=O)OC([C])=O;204.0543:C(#[C])[C]=[C][C]=[C][C]([C]O[C]=O)OC([C])=O 286.120509056 CNP0215645 C17H18O4 140.0368:[C7H9O3-H]+;158.0494:[C7H10O4]+;176.0588:[C10H10O3-2H]+;194.0689:[C10H10O4]+;204.0543:[C11H10O4-2H]+ UHFFFAOYSA RHZSZEGKJIYEHI 227.21080273164904 140.0368_155.0;158.0494_378.9;176.0588_337.6;194.0689_551.2;204.0543_999.0 5 12 187 187_CNP0215645 0.001780691647279434 0.6836742916211144 InChI=1S/C17H18O4/c1-5-7-9-10-11-13-17(21-15(4)19)16(12-8-6-2)20-14(3)18/h5-8,12,16-17H,2H2,1,3-4H3 960.0;908.0;696.0;896.0 2 158.0494:C([C])(=O)O[C]([C])[C]OC([C])=O;176.0588:[C](=[C])[C]=[C][C]([C](C#[C])OC([C])=O)[O];194.0689:[C](=[C])[C]([C](C#[C])OC([C])=O)OC([C])=O;204.0543:[C](=[C])[C]=[C][C]([C](C#[C])OC([C])=O)O[C]=O 286.120509056 CNP0317319 C17H18O4 158.0494:[C7H9O4]+H+;176.0588:[C10H10O3-2H]+;194.0689:[C10H10O4]+;204.0543:[C11H10O4-2H]+ UHFFFAOYSA QHOZIKGCMAXNBQ 220.61701752056103 158.0494_378.9;176.0588_337.6;194.0689_551.2;204.0543_999.0 4 12 187 187_CNP0317319 0.0017618728425194666 0.6697793760213763 InChI=1S/C17H18O4/c1-8-6-11(19-4)16(20-5)14-12(8)10(3)13-9(2)7-21-17(13)15(14)18/h6-7,10H,1-5H3 2020.0;2448.0;2384.0;720.0 2 140.0368:c([c])([C]=O)c([c]O[C])O[C];194.0689:[c]([C])[c]o[c]C([c]c([c]O[C])O[C])=O;204.0543:c1([C])[c]oc([c]1)C([c]c([c]O[C])O[C])=O;222.0638:c1([C])[c][c][c]c2c1[C]([C])c3c([C])[c]oc3C2=O 286.120509056 CNP0304447 C17H18O4 140.0368:[C7H6O3+H]+H+;194.0689:[C10H10O4]+;204.0543:[C11H10O4-2H]+;222.0638:[C15H10O2]+ UHFFFAOYSA LILKIMUAZWSTDS 216.133223298834 140.0368_155.0;194.0689_551.2;204.0543_999.0;222.0638_964.6 4 12 187 187_CNP0304447 0.001838233226863179 0.654602702134387 InChI=1S/C17H18O4/c1-10(2)5-7-12-9-14(18)13(8-6-11(3)4)15(16(12)19)17(20)21/h5,9,18-19H,3,7H2,1-2,4H3,(H,20,21) 1672.0;1672.0;1936.0;1224.0;1324.0;796.0 2 120.9808:C(#[C])c([c][O])[c]C(=O)[O];138.9916:[c]([c][c][O])c([c]C(=O)[O])[O];140.0368:[C]([C])c([c])c([c]C(=O)[O])[O];176.0588:C(#CC(=[C])[C])c(c([c])[O])[c]C(=O)[O];194.0689:C(#CC(=[C])[C])c([c][O])c([c][O])C(=O)[O];204.0543:C(#C[C]=[C])c1c([c][c]c(c1C(=O)[O])[O])[O] 286.120509056 CNP0242013 C17H18O4 120.9808:[C6H2O3-H]+;138.9916:[C6H4O4-H]+;140.0368:[C7H6O3+H]+H+;176.0588:[C10H8O3]+;194.0689:[C10H8O4+H]+H+;204.0543:[C11H6O4+H]+H+ UHFFFAOYSA FAWGSDFLHWQPQY 211.2358144451377 120.9808_192.9;138.9916_344.5;140.0368_155.0;176.0588_337.6;194.0689_551.2;204.0543_999.0 6 12 187 187_CNP0242013 0.001785717982445036 0.6429999356558227 InChI=1S/C17H18O4/c1-3-12(13-6-4-5-7-15(13)19)14-9-16(20)11(10-18)8-17(14)21-2/h3-9,12,18-20H,1,10H2,2H3 808.0;908.0;1784.0;708.0 2 140.0368:c1([c]c([c][c]c1[O])[O])[C][O];176.0588:[C](=[C])[C]c1[c]c(c([c]c1[O])[C][O])[O];194.0689:[C](=[C])[C](c1[c][c][c][c][c]1)c([c])c([c])O[C];222.0638:[C](=[C])[C](c1[c][c][c][c]c1[O])c2[c]c([c][c][c]2)[O] 286.120509056 CNP0245303 C17H18O4 140.0368:[C7H6O3+H]+H+;176.0588:[C10H10O3-2H]+;194.0689:[C14H12O-2H]+;222.0638:[C15H10O2]+ UHFFFAOYSA HJEKJDRJVLVCTL 207.49168106633428 140.0368_155.0;176.0588_337.6;194.0689_551.2;222.0638_964.6 4 12 187 187_CNP0245303 0.0017675574357676623 0.6412781816574571 InChI=1S/C17H18O4/c1-5-17(2,3)13-15-11(8-9-20-15)14(19-4)10-6-7-12(18)21-16(10)13/h5-9,13,16H,1H2,2-4H3 1256.0;796.0;1320.0;1244.0;696.0 2 120.9808:[C]1=[C]C(=[C][O])[C]OC1=O;140.0368:[C]1=[C]C(=[C]O[C])[C]OC1=O;176.0588:[c]1[c]c2C(=C([C])[C]([C]c2o1)[O])O[C];194.0689:[c]1[c]c2C(=[C][C]([C]c2o1)O[C]=O)O[C];204.0543:[C]1=[C]C(=C(c2[c][c]o[c]2)O[C])[C]OC1=O 286.120509056 CNP0122033 C17H18O4 120.9808:[C6H3O3-2H]+;140.0368:[C7H6O3+H]+H+;176.0588:[C10H8O3]+;194.0689:[C10H7O4+2H]+H+;204.0543:[C11H8O4]+ UHFFFAOYSA CRBIQVBSZSXRGV 206.9360828279936 120.9808_192.9;140.0368_155.0;176.0588_337.6;194.0689_551.2;204.0543_999.0 5 12 187 187_CNP0122033 0.0017920151327412315 0.6402086504907483 InChI=1S/C17H18O4/c1-20-14-10-13(17(21-2)16(19)11-14)8-5-7-12-6-3-4-9-15(12)18/h3-7,9-11,18-19H,8H2,1-2H3 808.0;908.0;1784.0;720.0 2 140.0368:[c]1[c]c([c]c(c1O[C])[O])[O];176.0588:[C]=[C][C]c1[c]c([c]c(c1O[C])[O])[O];194.0689:[c]1[c][c]c([C]=[C][C][c][c]c([c])O[C])[c][c]1;222.0638:[c]1[c][c]c([C]=[C][C]c2[c][c][c]c([c]2)[O])c([c]1)[O] 286.120509056 CNP0120520 C17H18O4 140.0368:[C7H6O3+H]+H+;176.0588:[C10H10O3-2H]+;194.0689:[C14H12O-2H]+;222.0638:[C15H10O2]+ UHFFFAOYSA LVOJHONLDOZPCV 206.59095243617335 140.0368_155.0;176.0588_337.6;194.0689_551.2;222.0638_964.6 4 12 187 187_CNP0120520 0.001775274515570695 0.6402086504907483 InChI=1S/C17H18O4/c1-20-16-13(10-11-15(19)17(16)21-2)8-5-7-12-6-3-4-9-14(12)18/h3-7,9-11,18-19H,8H2,1-2H3 808.0;908.0;1784.0;720.0 2 140.0368:[c]1[c][c]c(c(c1[O])O[C])[O];176.0588:[C]=[C][C]c1[c][c]c(c(c1[O])O[C])[O];194.0689:[c]1[c][c]c([C]=[C][C]c([c][c])[c]O[C])[c][c]1;222.0638:[c]1[c][c]c([C]=[C][C]c2[c][c]c([c][c]2)[O])c([c]1)[O] 286.120509056 CNP0158497 C17H18O4 140.0368:[C7H6O3+H]+H+;176.0588:[C10H10O3-2H]+;194.0689:[C14H12O-2H]+;222.0638:[C15H10O2]+ UHFFFAOYSA RILHBXFGCQMXKV 206.59095243617335 140.0368_155.0;176.0588_337.6;194.0689_551.2;222.0638_964.6 4 12 187 187_CNP0158497 0.001782593162474662 0.6402086504907483 InChI=1S/C17H18O4/c1-20-15-11-8-13(17(21-2)16(15)19)5-3-4-12-6-9-14(18)10-7-12/h3-4,6-11,18-19H,5H2,1-2H3 808.0;908.0;1784.0;720.0 2 140.0368:[c]1[c][c]c(c(c1[O])[O])O[C];176.0588:[C]=[C][C]c1[c][c]c(c(c1O[C])[O])[O];194.0689:[C](=[C][C]c([c][c])[c]O[C])c1[c][c][c][c][c]1;222.0638:[C](=[C][C]c1[c][c][c]c([c]1)[O])c2[c][c]c([c][c]2)[O] 286.120509056 CNP0165893 C17H18O4 140.0368:[C7H6O3+H]+H+;176.0588:[C10H10O3-2H]+;194.0689:[C14H12O-2H]+;222.0638:[C15H10O2]+ UHFFFAOYSA VWMLOOICTOCUDD 206.59095243617335 140.0368_155.0;176.0588_337.6;194.0689_551.2;222.0638_964.6 4 12 187 187_CNP0165893 0.0017810071030466212 0.6402086504907483 InChI=1S/C17H18O4/c1-4-11(12-7-5-6-8-14(12)18)13-9-15(19)17(21-3)10-16(13)20-2/h4-11,18-19H,1H2,2-3H3 808.0;908.0;1784.0;720.0 2 140.0368:[c]1[c]c(c([c]c1[O])O[C])[O];176.0588:[C](=[C])[C]c1[c]c(c([c]c1[O])O[C])[O];194.0689:[C](=[C])[C](c1[c][c][c][c][c]1)c([c])c([c])O[C];222.0638:[C](=[C])[C](c1[c][c][c][c]c1[O])c2[c]c([c][c][c]2)[O] 286.120509056 CNP0212412 C17H18O4 140.0368:[C7H6O3+H]+H+;176.0588:[C10H10O3-2H]+;194.0689:[C14H12O-2H]+;222.0638:[C15H10O2]+ UHFFFAOYSA OJVQOGDGFIJYPN 206.59095243617335 140.0368_155.0;176.0588_337.6;194.0689_551.2;222.0638_964.6 4 12 187 187_CNP0212412 0.0017764668493259618 0.6402086504907483 InChI=1S/C17H18O4/c1-4-13(11-6-5-7-12(18)8-11)14-9-15(19)17(21-3)10-16(14)20-2/h4-10,13,18-19H,1H2,2-3H3 808.0;908.0;1784.0;720.0 2 140.0368:[c]1[c]c(c([c]c1[O])O[C])[O];176.0588:[C](=[C])[C]c1[c]c(c([c]c1[O])O[C])[O];194.0689:[C](=[C])[C](c1[c][c][c][c][c]1)c([c])c([c])O[C];222.0638:[C](=[C])[C](c1[c][c][c]c([c]1)[O])c2[c]c([c][c][c]2)[O] 286.120509056 CNP0302167 C17H18O4 140.0368:[C7H6O3+H]+H+;176.0588:[C10H10O3-2H]+;194.0689:[C14H12O-2H]+;222.0638:[C15H10O2]+ UHFFFAOYSA QPMNRZAZYQAWCN 206.59095243617335 140.0368_155.0;176.0588_337.6;194.0689_551.2;222.0638_964.6 4 12 187 187_CNP0302167 0.0017760408725956715 0.6402086504907483 InChI=1S/C17H18O4/c1-20-16-13(8-11-15(19)17(16)21-2)5-3-4-12-6-9-14(18)10-7-12/h3,5-11,18-19H,4H2,1-2H3 808.0;908.0;1784.0;720.0 2 140.0368:[c]1[c][c]c(c(c1[O])O[C])[O];176.0588:[C][C]=[C]c1[c][c]c(c(c1[O])O[C])[O];194.0689:[C]([C]=[C]c([c][c])[c]O[C])c1[c][c][c][c][c]1;222.0638:[C]([C]=[C]c1[c][c]c([c][c]1)[O])c2[c][c]c([c][c]2)[O] 286.120509056 CNP0327184 C17H18O4 140.0368:[C7H6O3+H]+H+;176.0588:[C10H10O3-2H]+;194.0689:[C14H12O-2H]+;222.0638:[C15H10O2]+ UHFFFAOYSA UVYHFBPNPIAPBP 206.59095243617335 140.0368_155.0;176.0588_337.6;194.0689_551.2;222.0638_964.6 4 12 187 187_CNP0327184 0.0017762352773886977 0.6382799848274462 InChI=1S/C17H18O4/c1-20-15-9-4-3-6-12(15)7-5-8-13-10-11-14(18)16(19)17(13)21-2/h3-7,9-11,18-19H,8H2,1-2H3 348.0;1584.0;1784.0;720.0 2 140.0368:[c]1[c][c]c(c(c1[O])[O])O[C];176.0588:[C](=[C][C]c1[c][c]c(c(c1[O])[O])[O])[c];194.0689:[c]1[c][c]c([C]=[C][C]c([c][c])[c]O[C])[c][c]1;222.0638:[c]1[c][c]c([C]=[C][C]c2[c][c]c(c([c]2)[O])[O])[c][c]1 286.120509056 CNP0213569 C17H18O4 140.0368:[C7H7O3]+H+;176.0588:[C10H8O3]+;194.0689:[C14H12O-2H]+;222.0638:[C15H10O2]+ UHFFFAOYSA CJELWTUJNJOMBG 205.96858521884965 140.0368_155.0;176.0588_337.6;194.0689_551.2;222.0638_964.6 4 12 187 187_CNP0213569 0.0017734090642756387 0.6278793270635499 InChI=1S/C17H18O4/c1-5-17(2,3)13-9-12-8-11(6-7-18)14(20-4)10-15(12)21-16(13)19/h5,7-10H,1,6H2,2-4H3 2196.0;796.0;796.0;808.0 2 140.0368:[C]([C][c]c([c][c]o)O[C])=O;176.0588:[c]1[c]c2[c][c]c(=O)oc2[c]c1O[C];194.0689:[C]([C]c1[c][c]c([c]c1O[C])oc=O)=O;204.0543:[C]([C]c1[c]c2[c][c]c(=O)oc2[c]c1[O])=O 286.120509056 CNP0239785 C17H18O4 140.0368:[C7H7O3]+H+;176.0588:[C10H6O3+H]+H+;194.0689:[C10H8O4+H]+H+;204.0543:[C11H6O4+H]+H+ UHFFFAOYSA WBCIDUFESHWRBT 202.61236409975203 140.0368_155.0;176.0588_337.6;194.0689_551.2;204.0543_999.0 4 12 187 187_CNP0239785 0.0022196862407621396 0.6260356098642333 InChI=1S/C17H18O4/c1-8-10-4-14(10)17(3)6-15-11(5-13(8)17)12(16(19)21-15)7-20-9(2)18/h6,10,13-14H,1,4-5,7H2,2-3H3 1256.0;1308.0;1256.0;1156.0;1392.0;1144.0 2 120.9808:C1([C][O])=[C]C(=[C])OC1=O;138.9916:C1([C]O[C]=O)=[C][C]OC1=O;140.0368:C1([C])=C([C][O])C(=O)OC1=[C];176.0588:C1=2[C][C][C]([C])[C]=C1OC(C2[C][O])=O;194.0689:C([C])(=O)O[C]C1=[C]C(=[C][C][C])OC1=O;204.0543:C1=2[C][C][C]([C])[C]=C1OC(C2[C]O[C]=O)=O 286.120509056 CNP0337031 C17H18O4 120.9808:[C6H3O3-2H]+;138.9916:[C6H2O4]+H+;140.0368:[C7H5O3+2H]+H+;176.0588:[C10H9O3-H]+;194.0689:[C10H9O4]+H+;204.0543:[C11H9O4-H]+ UHFFFAOYSA UMDGLGBILDVFOU 202.0174091707023 120.9808_192.9;138.9916_344.5;140.0368_155.0;176.0588_337.6;194.0689_551.2;204.0543_999.0 6 12 187 187_CNP0337031 0.00171207404887325 0.6254218601148329 InChI=1S/C17H18O4/c1-13(18)20-16(11-10-14-6-3-2-4-7-14)12-15-8-5-9-17(19)21-15/h2-7,9-11,15-16H,8,12H2,1H3 708.0;1044.0;1784.0;696.0;1772.0 2 140.0368:[C]1[C]=[C]C(=O)O[C]1[C][C][O];158.0494:C([C])(=O)O[C][C][C]([C])O[C]=O;176.0588:[C]1[C]=[C]C(=O)O[C]1[C][C]([C]=[C][c])[O];194.0689:[C]1[C]=[C]C(=O)O[C]1[C][C]([C]=[C])O[C]=O;204.0543:[C]1[C]=[C]C(=O)O[C]1[C][C]([C]=[C][c])O[C]=O 286.120509056 CNP0283584 C17H18O4 140.0368:[C7H8O3]+;158.0494:[C7H9O4]+H+;176.0588:[C10H10O3-2H]+;194.0689:[C10H10O4]+;204.0543:[C11H10O4-2H]+ UHFFFAOYSA TYMKVQRXYUDCIH 201.819356324667 140.0368_155.0;158.0494_378.9;176.0588_337.6;194.0689_551.2;204.0543_999.0 5 12 187 187_CNP0283584 0.0017170165440955256 0.6227642756365807 InChI=1S/C17H18O4/c1-9(2)4-5-10(3)11-8-14(20)15-12(18)6-7-13(19)16(15)17(11)21/h4,6-8,10,18-19H,5H2,1-3H3 1772.0;2120.0;1920.0;1291.0;1772.0;796.0 2 102.9703:[C]1=[C]C([c][c]C1=O)=O;120.9808:c([c])([c]c([c][O])[C]=O)[O];138.9916:c([c][O])([C]=O)c([c][O])[C]=O;176.0588:[c]1[c]c(c2[C][C]=[C]C(c2c1[O])=O)[O];194.0689:[C]([C])C1=[C]C(c([c][O])c([c][O])C1=O)=O;204.0543:[c]1[c]c(c2C([C]=C([C])C(c2c1[O])=O)=O)[O] 286.120509056 CNP0334773 C17H18O4 102.9703:[C6HO2-2H]+;120.9808:[C6H3O3-2H]+;138.9916:[C6H2O4]+H+;176.0588:[C10H5O3+2H]+H+;194.0689:[C10H7O4+2H]+H+;204.0543:[C11H6O4+H]+H+ UHFFFAOYSA SZEKGZQATZSUSA 200.96177199162048 102.9703_303.1;120.9808_192.9;138.9916_344.5;176.0588_337.6;194.0689_551.2;204.0543_999.0 6 12 187 187_CNP0334773 0.0017536536682062984 0.614102971268067 InChI=1S/C17H18O4/c1-11-14(19)10-15(21-2)16(17(11)20)13(18)9-8-12-6-4-3-5-7-12/h3-7,10,19-20H,8-9H2,1-2H3 796.0;808.0;448.0;1772.0 2 140.0368:c1([c]c([c]c([c]1)[O])O[C])[O];176.0588:c1([C])[c][c]c(c(C([C])=O)c1[O])O[C];194.0689:c1([C])c([c]c(c(C([C])=O)c1[O])O[C])[O];204.0543:[C]([C][c])C(c1c([c]c([c]c1[O])[O])O[C])=O 286.120509056 CNP0124682 C17H18O4 140.0368:[C7H6O3+H]+H+;176.0588:[C10H9O3-H]+;194.0689:[C10H11O4-H]+;204.0543:[C11H10O4-2H]+ UHFFFAOYSA ZDJYWPQCNAPESX 198.16682831589972 140.0368_155.0;176.0588_337.6;194.0689_551.2;204.0543_999.0 4 12 187 187_CNP0124682 0.001774042217558613 0.614102971268067 InChI=1S/C17H18O4/c1-11-15(21-2)10-14(19)16(17(11)20)13(18)9-8-12-6-4-3-5-7-12/h3-7,10,19-20H,8-9H2,1-2H3 796.0;808.0;448.0;1772.0 2 140.0368:c1([c]c([c]c([c]1)[O])O[C])[O];176.0588:c1([C])c([c][c]c(C([C])=O)c1[O])O[C];194.0689:c1([C])c([c]c(c(C([C])=O)c1[O])[O])O[C];204.0543:[C]([C][c])C(c1c([c]c([c]c1[O])O[C])[O])=O 286.120509056 CNP0163450 C17H18O4 140.0368:[C7H6O3+H]+H+;176.0588:[C10H9O3-H]+;194.0689:[C10H11O4-H]+;204.0543:[C11H10O4-2H]+ UHFFFAOYSA BMBFYUFAFGLKJJ 198.16682831589972 140.0368_155.0;176.0588_337.6;194.0689_551.2;204.0543_999.0 4 12 187 187_CNP0163450 0.0017758953055839596 0.614102971268067 InChI=1S/C17H18O4/c1-10-15(19)11(2)17(21)14(16(10)20)13(18)9-8-12-6-4-3-5-7-12/h3-7,19-21H,8-9H2,1-2H3 796.0;808.0;448.0;1772.0 2 140.0368:c1([C])c([c]c([c]c1[O])[O])[O];176.0588:c1([C])[c]c([C])c(c(C([C])=O)c1[O])[O];194.0689:c1([C])c(c([C])c(c(C([C])=O)c1[O])[O])[O];204.0543:[C]([C][c])C(c1c([c]c(c([C])c1[O])[O])[O])=O 286.120509056 CNP0197342 C17H18O4 140.0368:[C7H6O3+H]+H+;176.0588:[C10H9O3-H]+;194.0689:[C10H11O4-H]+;204.0543:[C11H10O4-2H]+ UHFFFAOYSA BCTIAXZBKDBRSR 198.16682831589972 140.0368_155.0;176.0588_337.6;194.0689_551.2;204.0543_999.0 4 12 187 187_CNP0197342 0.0017349094991074598 0.6027624249803684 InChI=1S/C17H18O4/c1-20-17-15(19)7-4-13-9-12(10-21-16(13)17)8-11-2-5-14(18)6-3-11/h2-7,12,18-19H,8-10H2,1H3 1268.0;808.0;908.0;1784.0;1168.0 2 120.9808:[c]1[c][c]c(c(c1[O])[O])[O];140.0368:[c]1[c][c]c(c(c1[O])O[C])[O];176.0588:[c]1[c]c2[C][C]([C])[C]Oc2c(c1[O])[O];194.0689:[c]1[c]c([c][c][c]1)[C][C]2[C]c([c][c])[c]O[C]2;222.0638:[c]1[c]c([c][c]c1[O])[C][C][C]c2[c][c]c([c][c]2)[O] 286.120509056 CNP0262364 C17H18O4 120.9808:[C6H3O3-2H]+;140.0368:[C7H6O3+H]+H+;176.0588:[C10H10O3-2H]+;194.0689:[C14H12O-2H]+;222.0638:[C15H11O2-H]+ UHFFFAOYSA CPKWBZLDPWJFPM 194.50731159908207 120.9808_192.9;140.0368_155.0;176.0588_337.6;194.0689_551.2;222.0638_964.6 5 12 187 187_CNP0262364 0.0018647459149650793 0.6027624249803684 InChI=1S/C17H18O4/c1-20-17-9-16-13(8-15(17)19)7-12(10-21-16)6-11-2-4-14(18)5-3-11/h2-5,8-9,12,18-19H,6-7,10H2,1H3 1268.0;808.0;908.0;1784.0;1168.0 2 120.9808:[c]1[c]c(c([c]c1[O])[O])[O];140.0368:[c]1[c]c(c([c]c1[O])O[C])[O];176.0588:[C]1([C])[C]c2[c]c(c([c]c2O[C]1)[O])[O];194.0689:[c]1[c]c([c][c][c]1)[C][C]2[C]c([c])c([c])O[C]2;222.0638:[c]1[c]c([c][c]c1[O])[C][C][C]c2[c]c([c][c][c]2)[O] 286.120509056 CNP0317760 C17H18O4 120.9808:[C6H3O3-2H]+;140.0368:[C7H6O3+H]+H+;176.0588:[C10H10O3-2H]+;194.0689:[C14H12O-2H]+;222.0638:[C15H11O2-H]+ UHFFFAOYSA FLRPAVYKQSVYEK 194.50731159908207 120.9808_192.9;140.0368_155.0;176.0588_337.6;194.0689_551.2;222.0638_964.6 5 12 187 187_CNP0317760 0.0018757909091467024 0.5904051852682685 InChI=1S/C17H18O4/c1-9-14(19)8-10-4-5-12-11(15(10)16(9)20-2)6-7-13(18)17(12)21-3/h6-8,18-19H,4-5H2,1-3H3 1784.0;2020.0;1784.0;720.0 2 140.0368:[C]1[C][c][c]-c2[c][c]c([c]c12)[O];176.0588:[c]1[c]c([c]c(c1[O])O[C])-[c][c]O[C];194.0689:[C]1[C]c2[c][c]c([C])c(c2-c([c][c])[c]1)O[C];222.0638:[C]1[C]c2[c]c(c([C])[c]c2-c3[c][c]c([c]c13)[O])[O] 286.120509056 CNP0247306 C17H18O4 140.0368:[C10H6O-2H]+;176.0588:[C10H9O3-H]+;194.0689:[C14H12O-2H]+;222.0638:[C15H10O2]+ UHFFFAOYSA MIBIOCIGEBKGGP 190.5197148684726 140.0368_155.0;176.0588_337.6;194.0689_551.2;222.0638_964.6 4 12 187 187_CNP0247306 0.001723028522692314 0.5904051852682685 InChI=1S/C17H18O4/c1-9-10-4-5-12-11(6-7-13(18)17(12)21-3)16(10)15(20-2)8-14(9)19/h6-8,18-19H,4-5H2,1-3H3 1784.0;2020.0;1784.0;720.0 2 140.0368:[C]1[C][c][c]-c2[c][c]c([c]c12)[O];176.0588:[c]1[c]c([c]c(c1[O])O[C])-[c][c]O[C];194.0689:[C]1[C]c2c([C])[c][c]c(c2-c([c][c])[c]1)O[C];222.0638:[C]1[C]c2c([C])c([c][c]c2-c3[c][c]c([c]c13)[O])[O] 286.120509056 CNP0313648 C17H18O4 140.0368:[C10H6O-2H]+;176.0588:[C10H9O3-H]+;194.0689:[C14H12O-2H]+;222.0638:[C15H10O2]+ UHFFFAOYSA MVMDETPHBOLVQA 190.5197148684726 140.0368_155.0;176.0588_337.6;194.0689_551.2;222.0638_964.6 4 12 187 187_CNP0313648 0.0017336187956370891 0.5895903824420152 InChI=1S/C17H18O4/c1-21-17-8-14-11(9-18)3-2-10-6-12(19)4-5-13(10)15(14)7-16(17)20/h4-8,11,18-20H,2-3,9H2,1H3 2020.0;2120.0;1784.0;708.0 2 140.0368:[C]([C][O])[c][c]c([c][O])O[C];176.0588:[C]([C][O])c1[c]c(c([c]c1-[c])[O])O[C];194.0689:[C]1[C]c2[c]c([c][c]c2-c([c])c([c])[C]1[C])[O];222.0638:[C]1[C]c2[c]c([c][c]c2-c3[c]c([c][c]c3[C]1)[O])[O] 286.120509056 CNP0125976 C17H18O4 140.0368:[C7H9O3-H]+;176.0588:[C10H10O3-2H]+;194.0689:[C14H12O-2H]+;222.0638:[C15H10O2]+ UHFFFAOYSA OPBSKOXPQSRNGB 190.25678356975567 140.0368_155.0;176.0588_337.6;194.0689_551.2;222.0638_964.6 4 12 187 187_CNP0125976 0.0017598132436740467 0.586136040934699 InChI=1S/C17H18O4/c1-9-14(20-2)8-10-4-5-12-11(15(10)16(9)19)6-7-13(18)17(12)21-3/h6-8,18-19H,4-5H2,1-3H3 1784.0;2284.0;1784.0;720.0 2 140.0368:[C]1[C][c][c]-c2[c][c]c([c]c12)[O];176.0588:c([c])(c([C])c(c([c])[O])O[C])-[c][c][O];194.0689:[C]1[C]c2[c]c(c([C])[c]c2-c([c][c])[c]1)O[C];222.0638:[C]1[C]c2[c][c]c([C])c(c2-c3[c][c]c([c]c13)[O])[O] 286.120509056 CNP0176890 C17H18O4 140.0368:[C10H6O-2H]+;176.0588:[C10H9O3-H]+;194.0689:[C14H12O-2H]+;222.0638:[C15H10O2]+ UHFFFAOYSA QQDAIOAKEGCALE 189.1420911933105 140.0368_155.0;176.0588_337.6;194.0689_551.2;222.0638_964.6 4 12 187 187_CNP0176890 0.0017146819112288632 0.5822892348526373 InChI=1S/C17H18O4/c1-9-5-6-12-10(7-9)11-8-13(18)14(19)16(20-4)15(11)21-17(12,2)3/h5-8,18-19H,1-4H3 1168.0;1068.0;808.0;1256.0;1784.0;1672.0 2 120.9808:[c]1[c]c(c([c]c1[O])[O])[O];138.9916:[c]1[c]c(c(c(c1[O])[O])[O])[O];140.0368:[c]1[c]c(c(c([c]1)O[C])[O])[O];176.0588:[c]1[c][c]c(c(c1O[C]([C])[C])O[C])[O];194.0689:[c]1[c]c([C])[c]c2-c([c])c([c])OC([C])([C])c12;204.0543:c1-2[c]c(c(c(c1O[C]([C])[c][c]2)O[C])[O])[O] 286.120509056 CNP0343754 C17H18O4 120.9808:[C6H2O3-H]+;138.9916:[C6H3O4]+;140.0368:[C7H6O3+H]+H+;176.0588:[C10H10O3-2H]+;194.0689:[C14H12O-2H]+;204.0543:[C11H9O4-H]+ UHFFFAOYSA OENHKPIJNUYYOD 187.9007531830834 120.9808_192.9;138.9916_344.5;140.0368_155.0;176.0588_337.6;194.0689_551.2;204.0543_999.0 6 12 187 187_CNP0343754 0.001707363878210147 0.5748777013876686 InChI=1S/C17H18O4/c1-3-5-11-8-14-12-6-4-7-13(12)17(19)21-16(14)9-15(11)20-10(2)18/h8-9H,3-7H2,1-2H3 2120.0;2020.0;1156.0;1244.0;1144.0 2 102.9703:[c]1[c][c]c([c])oc1=O;138.9916:C([C])(=O)O[c][c][c]oc=O;176.0588:[C]([C])c1[c][c]c([c]c1OC([C])=O)o;194.0689:C([C])(=O)Oc1[c]c([c][c]c1[C])oc=O;204.0543:[C]([C])c1[c][c]c([c]c1OC([C])=O)oc=O 286.120509056 CNP0279197 C17H18O4 102.9703:[C6HO2-2H]+;138.9916:[C6H4O4-H]+;176.0588:[C10H9O3-H]+;194.0689:[C10H7O4+2H]+H+;204.0543:[C11H9O4-H]+ UHFFFAOYSA BPGBDEHBHGXYDZ 185.509102029406 102.9703_303.1;138.9916_344.5;176.0588_337.6;194.0689_551.2;204.0543_999.0 5 12 187 187_CNP0279197 0.0027100005486718885 0.5727309378011683 InChI=1S/C17H18O4/c1-8-7-21-17-13(8)10(3)14-9(2)12(19-4)6-11(18)15(14)16(17)20-5/h6-7,9H,1-5H3 1256.0;2448.0;2415.0;720.0 2 140.0368:c1([C])[c]oc2c1c([C])[c][c][c]2;176.0588:[c]([C])[c]c(c([c]C([C])=O)O[C])o[c];194.0689:[C]([C])C(=[C]C([c]c([c]o)O[C])=O)O[C];222.0638:c1([C])[c]oc2c1c([C])c3[C]([C])[C]=[C]C(c3[c]2)=O 286.120509056 CNP0106446 C17H18O4 140.0368:[C10H6O-2H]+;176.0588:[C10H8O3]+;194.0689:[C10H11O4-H]+;222.0638:[C15H10O2]+ UHFFFAOYSA NTROFLHMOIDVIQ 184.816356104073 140.0368_155.0;176.0588_337.6;194.0689_551.2;222.0638_964.6 4 12 187 187_CNP0106446 0.0019428136495917223 0.5679519017371607 InChI=1S/C17H18O4/c1-11-15(19)10-16(21-2)13(17(11)20)8-9-14(18)12-6-4-3-5-7-12/h3-7,10,19-20H,8-9H2,1-2H3 796.0;808.0;696.0;1772.0 2 140.0368:c1([c]c([c]c([c]1)[O])O[C])[O];176.0588:[C]([C]c1[c][c]c(c([C])c1[O])[O])[C]=O;194.0689:[C]([C]c1c([c]c([c]c1[O])[O])O[C])[C]=O;204.0543:[C]([C]c1c([c]c([c]c1[O])[O])O[C])C([c])=O 286.120509056 CNP0153648 C17H18O4 140.0368:[C7H6O3+H]+H+;176.0588:[C10H9O3-H]+;194.0689:[C10H10O4]+;204.0543:[C11H10O4-2H]+ UHFFFAOYSA YCEJVMYPPZNJJQ 183.27419385519784 140.0368_155.0;176.0588_337.6;194.0689_551.2;204.0543_999.0 4 12 187 187_CNP0153648 0.001726911498600532 0.5679519017371607 InChI=1S/C17H18O4/c1-11-15(19)10-16(20)13(17(11)21-2)8-9-14(18)12-6-4-3-5-7-12/h3-7,10,19-20H,8-9H2,1-2H3 796.0;808.0;696.0;1772.0 2 140.0368:c1([c]c([c]c([c]1)O[C])[O])[O];176.0588:[C]([C]c1c([c]c(c([C])[c]1)[O])[O])[C]=O;194.0689:[C]([C]c1c([c]c([c]c1O[C])[O])[O])[C]=O;204.0543:[C]([C]c1c([c]c([c]c1O[C])[O])[O])C([c])=O 286.120509056 CNP0303739 C17H18O4 140.0368:[C7H6O3+H]+H+;176.0588:[C10H9O3-H]+;194.0689:[C10H10O4]+;204.0543:[C11H10O4-2H]+ UHFFFAOYSA FMIPTRUHEIUNEX 183.27419385519784 140.0368_155.0;176.0588_337.6;194.0689_551.2;204.0543_999.0 4 12 187 187_CNP0303739 0.0017226569944285882 0.5672497569150822 InChI=1S/C17H18O4/c1-21-16-9-15(20)17(12-5-3-2-4-11(12)16)10-6-7-13(18)14(19)8-10/h2-8,15-20H,9H2,1H3 1920.0;1256.0;1156.0;1156.0 2 140.0368:[c]([c]c(c([c])[O])[O])[C][C][O];176.0588:[c]1[c]c([c]c(c1[O])[O])[C][C]([C][C])[O];194.0689:[c]1[c]c([c]c(c1[O])[O])[C][C]([C][C][O])[O];222.0638:[c]1[c][c]c(c([c]1)[C]c2[c][c]c(c([c]2)[O])[O])[C][C] 286.120509056 CNP0246401 C17H18O4 140.0368:[C7H7O3]+H+;176.0588:[C10H10O3-2H]+;194.0689:[C10H11O4-H]+;222.0638:[C15H11O2-H]+ UHFFFAOYSA HMIPFRUDZCRSHI 183.0476165238385 140.0368_155.0;176.0588_337.6;194.0689_551.2;222.0638_964.6 4 12 187 187_CNP0246401 0.0017331005344994922 0.5651480577954427 InChI=1S/C17H18O4/c1-19-13-9-11-8-7-10-5-4-6-12(18)14(10)15(11)17(21-3)16(13)20-2/h4-6,9,18H,7-8H2,1-3H3 2284.0;2120.0;2548.0;720.0 2 140.0368:c([c]O[C])(c([c])O[C])O[C];176.0588:[c]1[c]c(c(c(c1-[c])O[C])O[C])O[C];194.0689:c([c])([c]-[c]c(c([c]O[C])O[C])O[C])[O];222.0638:[c]1[c][c]c(c-2c1[C][C]c3[c][c][c]c(c32)O[C])[O] 286.120509056 CNP0426689 C17H18O4 140.0368:[C7H9O3-H]+;176.0588:[C10H10O3-2H]+;194.0689:[C10H11O4-H]+;222.0638:[C15H10O2]+ UHFFFAOYSA YMNWSVJXCUFPQB 182.36941259371707 140.0368_155.0;176.0588_337.6;194.0689_551.2;222.0638_964.6 4 12 187 187_CNP0426689 0.0016971376674425889 0.5520877589172147 InChI=1S/C17H18O4/c1-11(2)12-3-6-14(7-4-12)21-10-17(20)15-8-5-13(18)9-16(15)19/h3-9,11,18-19H,10H2,1-2H3 1784.0;1684.0;1572.0;1324.0;1324.0 2 138.9916:[c]([c]c([c]C([C][O])=O)[O])[O];140.0368:[c]([c]c(c([c])C([C])=O)[O])[O];176.0588:[c]1[c][c][c][c]c1O[C]C([c][c][O])=O;194.0689:[c]1[c]c([c]c(c1C([C]O[c][c])=O)[O])[O];204.0543:[c]1[c]c([c]c(c1C([C]Oc([c])[c])=O)[O])[O] 286.120509056 CNP0279441 C17H18O4 138.9916:[C6H5O4-2H]+;140.0368:[C7H6O3+H]+H+;176.0588:[C10H7O3]+H+;194.0689:[C10H8O4+H]+H+;204.0543:[C11H9O4-H]+ UHFFFAOYSA QJGSIWBOOHBIIP 178.15494347917766 138.9916_344.5;140.0368_155.0;176.0588_337.6;194.0689_551.2;204.0543_999.0 5 12 187 187_CNP0279441 0.0016957469621695115 0.5483973484777492 InChI=1S/C17H18O4/c18-13-5-1-11(2-6-13)15-9-17(21-10-16(15)20)12-3-7-14(19)8-4-12/h1-8,15-20H,9-10H2 1920.0;1268.0;1168.0 2 140.0368:[c]([c][c][C]O[C][C][O])[c][O];204.0543:[c]1[c]c([c][c][c]1)[C][C][C]c2[c][c]c([c][c]2)[O];222.0638:[c]1[c]c([c][c][c]1)[C][C][C](c2[c][c]c([c][c]2)[O])[O] 286.120509056 CNP0242230 C17H18O4 140.0368:[C7H8O3]+;204.0543:[C15H10O-2H]+;222.0638:[C15H11O2-H]+ UHFFFAOYSA JQRWWSPNQHLXDY 176.96407327305792 140.0368_155.0;204.0543_999.0;222.0638_964.6 3 12 187 187_CNP0242230 0.0016910316371864177 0.5380249925891241 InChI=1S/C17H18O4/c1-17-10-5-3-8-9(4-6-12(8)18)14(10)15(20)11(17)7-13(19)16(17)21-2/h3,5,11,13,16,19H,4,6-7H2,1-2H3 1144.0;1772.0;1639.0;1156.0 2 140.0368:[C]1([C][C]([C]([C]1)O[C])[O])[C]=O;176.0588:c1([c])[c]C([C]2[C][C]([C]([C]12)O[C])[O])=O;194.0689:[c]1[c]c2c([C][C][C]2)c3c1[C]([C])[C]([C])C3=O;222.0638:[c]1[c]c2c([C][C]C2=O)c3c1C([C])([C]([C])C3=O)[C] 286.120509056 CNP0073007 C17H18O4 140.0368:[C7H9O3-H]+;176.0588:[C10H10O3-2H]+;194.0689:[C14H12O-2H]+;222.0638:[C15H11O2-H]+ UHFFFAOYSA OWVRPSSASIEDPX 173.61698497552328 140.0368_155.0;176.0588_337.6;194.0689_551.2;222.0638_964.6 4 12 187 187_CNP0073007 0.001676203490067958 0.5305951347266197 InChI=1S/C17H18O4/c1-7-10-5-11(10)17(4)6-12-13(8(2)16(19)21-12)15(14(7)17)20-9(3)18/h6,10-11,14-15H,1,5H2,2-4H3 1256.0;1156.0;1392.0;1144.0 2 140.0368:C1([C])=C(C(=[C])OC1=O)[C][O];176.0588:C1([C])=C2C(=[C][C]([C])[C][C]2[O])OC1=O;194.0689:C1([C])=C(C(=[C])OC1=O)[C]([C])OC([C])=O;204.0543:C([C])(=O)O[C]1C2=[C]C(=O)OC2=[C][C]([C])[C]1 286.120509056 CNP0156356 C17H18O4 140.0368:[C7H5O3+2H]+H+;176.0588:[C10H9O3-H]+;194.0689:[C10H9O4]+H+;204.0543:[C11H9O4-H]+ UHFFFAOYSA DJENQWQXZQCLHL 171.2194206641014 140.0368_155.0;176.0588_337.6;194.0689_551.2;204.0543_999.0 4 12 187 187_CNP0156356 0.0016094495308837113 0.5244109784117013 InChI=1S/C18H14N4/c19-15-9-6-13(7-10-15)14-8-11-17-18(12-14)21-22(20-17)16-4-2-1-3-5-16/h1-12H,19H2 2142.0;348.0;1529.0 2 140.0368:[c]1[c]c([c]c(c1[n])[n])-c([c])[c];194.0689:[c]1[c][c][c]c([c]1)-n2nc3[c][c][c][c]c3n2;204.0543:[c]1[c]c([c][c][c]1)-c2[c][c]c3c([c]2)nn(-[c])n3 286.121846448 CNP0392556 C18H14N4 140.0368:[C9H5N2-H]+;194.0689:[C12H8N3]+;204.0543:[C13H6N3]+ UHFFFAOYSA OZEHZYBPFUYOGZ 169.2238357213896 140.0368_155.0;194.0689_551.2;204.0543_999.0 3 12 187 187_CNP0392556 0.0015802324508269803 0.5237014444445015 InChI=1S/C17H18O4/c1-13(18)20-16(14-7-3-2-4-8-14)11-5-9-15-10-6-12-17(19)21-15/h2-9,12,15-16H,10-11H2,1H3 1156.0;1784.0;696.0;1772.0 2 140.0368:[C](=[C][C][C]OC([C])=O)[C][O];176.0588:[C](=[C][C][C]([c])[O])[C]1[C][C]=[C]C(=O)O1;194.0689:[C](=[C][C][C]O[C]=O)[C]1[C][C]=[C]C(=O)O1;204.0543:[C](=[C][C][C]([c])O[C]=O)[C]1[C][C]=[C]C(=O)O1 286.120509056 CNP0136069 C17H18O4 140.0368:[C7H9O3-H]+;176.0588:[C10H10O3-2H]+;194.0689:[C10H10O4]+;204.0543:[C11H10O4-2H]+ UHFFFAOYSA YRJUGPYWWJLWEW 168.99487396344205 140.0368_155.0;176.0588_337.6;194.0689_551.2;204.0543_999.0 4 12 187 187_CNP0136069 0.0016192588849008721 0.5199540402096234 InChI=1S/C17H18O4/c1-19-13-5-3-11(4-6-13)15-8-7-14-16(20-2)9-12(18)10-17(14)21-15/h3-6,9-10,15,18H,7-8H2,1-2H3 1268.0;808.0;1584.0;720.0 2 120.9808:c1([c]c([c]c([c]1)[O])[O])[O];140.0368:c1([c]c([c]c([c]1)[O])O[C])[O];176.0588:[C]1[C]c2c([c]c([c]c2O[C]1[c])[O])[O];222.0638:[c]1[c]c([c][c][c]1)[C]2[C][C]c3[c][c]c([c]c3O2)[O] 286.120509056 CNP0221508 C17H18O4 120.9808:[C6H3O3-2H]+;140.0368:[C7H6O3+H]+H+;176.0588:[C10H8O3]+;222.0638:[C15H10O2]+ UHFFFAOYSA PVKZZNPKFFWKRA 167.78561224938466 120.9808_192.9;140.0368_155.0;176.0588_337.6;222.0638_964.6 4 12 187 187_CNP0221508 0.0017572832943591906 0.5168310262599091 InChI=1S/C17H18O4/c1-20-16-12-13(9-10-15(16)18)6-5-11-21-17(19)14-7-3-2-4-8-14/h2-4,7-10,12,18H,5-6,11H2,1H3 808.0;708.0;1784.0 2 176.0588:[C]([C][C]O[C]=O)c1[c][c]c([c][c]1)[O];194.0689:[C]([C][C]O[C]=O)c1[c][c]c(c([c]1)[O])[O];204.0543:[C]([C][C]OC([c])=O)c1[c][c]c(c([c]1)[O])[O] 286.120509056 CNP0152819 C17H18O4 176.0588:[C10H9O3-H]+;194.0689:[C10H10O4]+;204.0543:[C11H10O4-2H]+ UHFFFAOYSA PNPIRUVVJOWCSW 166.77783700947126 176.0588_337.6;194.0689_551.2;204.0543_999.0 3 12 187 187_CNP0152819 0.0016525136888169878 0.5113199833599413 InChI=1S/C17H18O4/c1-4-13(11-6-5-7-12(18)8-11)14-9-16(20-2)17(21-3)10-15(14)19/h4-10,13,18-19H,1H2,2-3H3 808.0;908.0;720.0 2 140.0368:[c]1[c]c(c([c]c1[O])O[C])[O];176.0588:[C](=[C])[C]c1[c]c(c([c]c1[O])O[C])[O];222.0638:[C](=[C])[C](c1[c][c][c]c([c]1)[O])c2[c][c][c][c]c2[O] 286.120509056 CNP0186459 C17H18O4 140.0368:[C7H6O3+H]+H+;176.0588:[C10H10O3-2H]+;222.0638:[C15H10O2]+ UHFFFAOYSA PAABGNJBLNEJLL 164.99946116161567 140.0368_155.0;176.0588_337.6;222.0638_964.6 3 12 187 187_CNP0186459 0.0016342648436296662 0.5074243191067572 InChI=1S/C17H18O4/c18-11-1-2-17-12(6-11)10(5-16(17)19)3-9-4-14-15(7-13(9)17)21-8-20-14/h1-2,4,7,10-12,16,18-19H,3,5-6,8H2 1392.0;1616.0;1156.0 2 176.0588:[c]1[c]c2c([c]c1[C][C]([C])[O])O[C]O2;194.0689:[C]1=[C][C]([C][C]2[C][C]c3[c][c][c][c]c3[C]12)[O];222.0638:[C]1=[C][C][C][C]2[C][C]c3[c]c4c([c]c3[C]12)O[C]O4 286.120509056 CNP0327182 C17H18O4 176.0588:[C10H8O3]+;194.0689:[C14H12O-2H]+;222.0638:[C15H11O2-H]+ UHFFFAOYSA BGAUUWVYUBCVGR 163.74235695376103 176.0588_337.6;194.0689_551.2;222.0638_964.6 3 12 187 187_CNP0327182 0.0017010580732125114 0.505907030109764 InChI=1S/C17H18O4/c1-17(2)9-8-12-13(16(19)20-3)14(18)10-6-4-5-7-11(10)15(12)21-17/h4-7,18H,8-9H2,1-3H3 1156.0;1224.0;1672.0;1268.0 2 140.0368:[c]1[c][c]c2c([c]1)[c][c][c]c2[O];176.0588:[c]1[c][c]c([c][c]1)c([c]C(=O)O[C])[O];194.0689:[C]1[C]c(c([c][O])C(=O)O[C])[c]O[C]1[C];204.0543:[c]1[c][c]c2c([c]1)c([c]c(c2[O])C(=O)[O])[O] 286.120509056 CNP0146897 C17H18O4 140.0368:[C10H5O-H]+;176.0588:[C10H8O3]+;194.0689:[C10H11O4-H]+;204.0543:[C11H5O4+2H]+H+ UHFFFAOYSA AKPYYGWMASCNAF 163.25273817280663 140.0368_155.0;176.0588_337.6;194.0689_551.2;204.0543_999.0 4 12 187 187_CNP0146897 0.001808527829062128 0.5020559762288228 InChI=1S/C17H18O4/c1-19-13-9-16(20-2)14-7-8-15(21-17(14)10-13)11-3-5-12(18)6-4-11/h3-6,9-10,15,18H,7-8H2,1-2H3 1268.0;908.0;720.0 2 140.0368:c1([c]c([c]c([c]1)[O])O[C])[O];176.0588:[C]1[C]c2c([c]c([c]c2O[C]1)[O])O[C];222.0638:[c]1[c]c([c][c]c1[O])[C]2[C][C]c3[c][c][c][c]c3O2 286.120509056 CNP0318291 C17H18O4 140.0368:[C7H5O3+2H]+H+;176.0588:[C10H10O3-2H]+;222.0638:[C15H10O2]+ UHFFFAOYSA AVMGPGZQJKDABF 162.01002942693634 140.0368_155.0;176.0588_337.6;222.0638_964.6 3 12 187 187_CNP0318291 0.0017396661381325579 0.4982830736251177 InChI=1S/C17H18O4/c1-20-14-8-9-15(17(11-14)21-2)16(19)10-5-12-3-6-13(18)7-4-12/h3-4,6-9,11,18H,5,10H2,1-2H3 1572.0;908.0;720.0 2 140.0368:[c]([c]c([c][C]=O)O[C])O[C];176.0588:[c]1[c]c([c]c(c1C([C][C])=O)O[C])[O];222.0638:[c]1[c]c([c][c]c1[O])[C][C]C(c2[c][c][c][c][c]2)=O 286.120509056 CNP0233493 C17H18O4 140.0368:[C7H7O3]+H+;176.0588:[C10H10O3-2H]+;222.0638:[C15H10O2]+ UHFFFAOYSA PGBXUNIUTBHZMK 160.79253956366932 140.0368_155.0;176.0588_337.6;222.0638_964.6 3 12 187 187_CNP0233493 0.001645750809974308 0.4982830736251177 InChI=1S/C17H18O4/c1-20-15-4-3-5-16(21-2)17(15)14(19)11-8-12-6-9-13(18)10-7-12/h3-7,9-10,18H,8,11H2,1-2H3 1572.0;908.0;720.0 2 140.0368:C([C])(c([c]O[C])[c]O[C])=O;176.0588:[c]1[c][c]c(c(C([C][C])=O)c1[O])O[C];222.0638:[c]1[c][c][c]c(C([C][C]c2[c][c]c([c][c]2)[O])=O)[c]1 286.120509056 CNP0301491 C17H18O4 140.0368:[C7H8O3]+;176.0588:[C10H10O3-2H]+;222.0638:[C15H10O2]+ UHFFFAOYSA AVCZTSGVXNFDQZ 160.79253956366932 140.0368_155.0;176.0588_337.6;222.0638_964.6 3 12 187 187_CNP0301491 0.0016388213724641508 0.4981564234291072 InChI=1S/C17H18O4/c1-19-15-10-13(11-16(20-2)17(15)21-3)5-4-12-6-8-14(18)9-7-12/h4-11,18H,1-3H3 1584.0;908.0;720.0 2 140.0368:c([c])(c(c([c])O[C])O[C])[O];176.0588:[C](=[C])c1[c]c(c(c([c]1)O[C])O[C])[O];222.0638:[C](=[C]c1[c][c]c([c][c]1)[O])c2[c][c]c([c][c]2)O[C] 286.120509056 CNP0161345 C17H18O4 140.0368:[C7H8O3]+;176.0588:[C10H10O3-2H]+;222.0638:[C15H10O2]+ UHFFFAOYSA PGNACKMMQGBVTN 160.75167041171397 140.0368_155.0;176.0588_337.6;222.0638_964.6 3 12 187 187_CNP0161345 0.0015897544158677847 0.4953125870537254 InChI=1S/C17H18O4/c1-17(2)7-6-11-13(21-17)8-12(18)14-9-4-3-5-10(9)16(19)20-15(11)14/h8,18H,3-7H2,1-2H3 1920.0;1156.0;2044.0;1144.0 2 120.9808:[c]1[c]c([c][O])[c]oc1=O;176.0588:[C]1[C]c2c([c]c([c]c2o)[O])O[C]1[C];194.0689:[C]1[C][C]c(c1[c]c([c][c][O])[O])c(=O)o;204.0543:[C]1[C]c2c([c]c([c]c2oc=O)[O])O[C]1[C] 286.120509056 CNP0265514 C17H18O4 120.9808:[C6HO3]+;176.0588:[C10H9O3-H]+;194.0689:[C10H8O4+H]+H+;204.0543:[C11H9O4-H]+ UHFFFAOYSA LSQSQFTTYHUURC 159.83398386544127 120.9808_192.9;176.0588_337.6;194.0689_551.2;204.0543_999.0 4 12 187 187_CNP0265514 0.003757168597765943 0.4858161106250102 InChI=1S/C17H18O4/c1-19-14-8-6-12(7-9-14)4-5-13-10-15(20-2)17(18)16(11-13)21-3/h4-11,18H,1-3H3 808.0;1584.0;720.0 2 140.0368:[c]1[c]c(c(c([c]1)O[C])[O])[O];176.0588:[C](=[C][c])c1[c]c(c(c([c]1)O[C])[O])[O];222.0638:[C](=[C]c1[c][c][c][c][c]1)c2[c][c]c(c([c]2)O[C])[O] 286.120509056 CNP0349115 C17H18O4 140.0368:[C7H6O3+H]+H+;176.0588:[C10H8O3]+;222.0638:[C15H10O2]+ UHFFFAOYSA KRJGXNAUJLJILU 156.76953587853563 140.0368_155.0;176.0588_337.6;222.0638_964.6 3 12 187 187_CNP0349115 0.0015763985996855316 0.4856328376686054 InChI=1S/C17H18O4/c1-8(2)11-6-10-7-12-13(17(4,5)16(19)20-12)9(3)14(10)21-15(11)18/h6-8H,1-5H3 1056.0;1932.0;1044.0 2 176.0588:[c]1[c]c2c([c]c1o)C([C])([C])C(=O)O2;194.0689:[C]([C])([C])c([c][c][c][c]O[C]=O)c(=O)o;204.0543:[c]1[c]c2c([c]c1oc=O)C([C])([C])C(=O)O2 286.120509056 CNP0205136 C17H18O4 176.0588:[C10H7O3]+H+;194.0689:[C10H9O4]+H+;204.0543:[C11H7O4]+H+ UHFFFAOYSA HEAPPLXLLOPCEM 156.71039494910514 176.0588_337.6;194.0689_551.2;204.0543_999.0 3 12 187 187_CNP0205136 0.002165386424036486 0.4808513681292144 InChI=1S/C17H18O4/c1-20-14-8-7-13(16(19)11-14)5-3-4-12-6-9-15(18)17(10-12)21-2/h3,5-11,18-19H,4H2,1-2H3 1784.0;720.0 2 194.0689:[C]([C]=[C]c1[c][c]c([c][c]1)O[C])c([c][c])[c];222.0638:[C]([C]=[C]c1[c][c][c][c]c1[O])c2[c][c]c([c][c]2)[O] 286.120509056 CNP0018835 C17H18O4 194.0689:[C14H12O-2H]+;222.0638:[C15H10O2]+ UHFFFAOYSA RCQBJNOGGUCMIT 155.1674474343689 194.0689_551.2;222.0638_964.6 2 12 187 187_CNP0018835 0.0016055787799213626 0.4772093998246064 InChI=1S/C17H18O4/c1-18-14-5-3-4-12(8-14)6-7-13-9-15(19-2)17-16(10-13)20-11-21-17/h3-5,8-10H,6-7,11H2,1-2H3 1224.0;1584.0;720.0 2 140.0368:c([c])(c1c([c])O[C]O1)O[C];176.0588:[C]([C][c])c1[c]c(c2c([c]1)O[C]O2)[O];222.0638:[c]1[c][c][c][c]c1[C][C]c2[c][c]c3c([c]2)O[C]O3 286.120509056 CNP0126775 C17H18O4 140.0368:[C7H7O3]+H+;176.0588:[C10H8O3]+;222.0638:[C15H10O2]+ UHFFFAOYSA FAMNXSHOHFBLOG 153.99220917381967 140.0368_155.0;176.0588_337.6;222.0638_964.6 3 12 187 187_CNP0126775 0.0016031380376732897 0.4765521034938916 InChI=1S/C17H18O4/c1-19-12-5-3-11(4-6-12)9-16-17(18)14-8-7-13(20-2)10-15(14)21-16/h3-8,10,16-18H,9H2,1-2H3 1268.0;1584.0;720.0 2 140.0368:[c]1[c]c([c]c(c1[C][O])[O])[O];176.0588:[c]1[c]c([c]c2c1[C]([C]([C][c])O2)[O])[O];222.0638:[c]1[c]c([c][c][c]1)[C][C]2[C](c3[c][c][c][c]c3O2)[O] 286.120509056 CNP0106507 C17H18O4 140.0368:[C7H5O3+2H]+H+;176.0588:[C10H8O3]+;222.0638:[C15H10O2]+ UHFFFAOYSA QLTLOJMHZAHCAW 153.78010414385628 140.0368_155.0;176.0588_337.6;222.0638_964.6 3 12 187 187_CNP0106507 0.0016802166760047906 0.4738737578495614 InChI=1S/C17H18O4/c1-20-16-9-15(19)8-13-7-12(10-21-17(13)16)6-11-2-4-14(18)5-3-11/h2-5,8-9,12,18-19H,6-7,10H2,1H3 1268.0;808.0;908.0;1168.0 2 120.9808:[c]1[c]c([c]c(c1[O])[O])[O];140.0368:[c]1[c]c([c]c(c1[O])O[C])[O];176.0588:[C]1([C])[C]c2[c]c([c]c(c2O[C]1)[O])[O];222.0638:[c]1[c]c([c][c]c1[O])[C][C][C]c2[c]c([c][c][c]2)[O] 286.120509056 CNP0103670 C17H18O4 120.9808:[C6H3O3-2H]+;140.0368:[C7H6O3+H]+H+;176.0588:[C10H10O3-2H]+;222.0638:[C15H11O2-H]+ UHFFFAOYSA MLHPTAKYAJXRHC 152.91582032452436 120.9808_192.9;140.0368_155.0;176.0588_337.6;222.0638_964.6 4 12 187 187_CNP0103670 0.0017161339051552274 0.4738737578495614 InChI=1S/C17H18O4/c1-20-16-8-14(19)9-17-15(16)7-12(10-21-17)6-11-2-4-13(18)5-3-11/h2-5,8-9,12,18-19H,6-7,10H2,1H3 1268.0;808.0;908.0;1168.0 2 120.9808:c1([c]c([c]c([c]1)[O])[O])[O];140.0368:c1([c]c([c]c([c]1)[O])O[C])[O];176.0588:[C]1([C])[C]c2c([c]c([c]c2O[C]1)[O])[O];222.0638:[c]1[c]c([c][c]c1[O])[C][C][C]c2[c][c]c([c][c]2)[O] 286.120509056 CNP0146791 C17H18O4 120.9808:[C6H3O3-2H]+;140.0368:[C7H6O3+H]+H+;176.0588:[C10H10O3-2H]+;222.0638:[C15H11O2-H]+ UHFFFAOYSA LSLXDBBMLRLKHS 152.91582032452436 120.9808_192.9;140.0368_155.0;176.0588_337.6;222.0638_964.6 4 12 187 187_CNP0146791 0.0017182078401144002 0.4720705118138548 InChI=1S/C17H18O4/c1-11(12-4-6-13(20-2)7-5-12)17(19)15-9-8-14(21-3)10-16(15)18/h4-11,18H,1-3H3 1672.0;1572.0;720.0 2 140.0368:[c]([c]c(c([c])[C]=O)[O])O[C];176.0588:[c]1[c]c([c]c(c1C([C][c])=O)[O])O[C];222.0638:[c]1[c]c([c][c][c]1)[C]([C])C(c2[c][c][c][c]c2[O])=O 286.120509056 CNP0106817 C17H18O4 140.0368:[C7H6O3+H]+H+;176.0588:[C10H8O3]+;222.0638:[C15H10O2]+ UHFFFAOYSA MSNJGHGEOPDPGD 152.33392516314564 140.0368_155.0;176.0588_337.6;222.0638_964.6 3 12 187 187_CNP0106817 0.0016010599983228837 0.4720705118138548 InChI=1S/C17H18O4/c1-11(12-4-7-14(20-2)8-5-12)17(19)15-9-6-13(18)10-16(15)21-3/h4-11,18H,1-3H3 1672.0;1572.0;720.0 2 140.0368:[c]([c]c(c([c])[C]=O)O[C])[O];176.0588:[c]1[c]c([c]c(c1C([C][c])=O)O[C])[O];222.0638:[c]1[c]c([c][c][c]1)[C]([C])C(c2[c][c]c([c][c]2)[O])=O 286.120509056 CNP0268702 C17H18O4 140.0368:[C7H6O3+H]+H+;176.0588:[C10H8O3]+;222.0638:[C15H10O2]+ UHFFFAOYSA JUUSJQJENSMLRE 152.33392516314564 140.0368_155.0;176.0588_337.6;222.0638_964.6 3 12 187 187_CNP0268702 0.0016073466547535257 0.4707300188726906 InChI=1S/C17H18O4/c1-19-14-7-5-13(6-8-14)15(18)10-12-4-9-16(20-2)17(11-12)21-3/h4-9,11H,10H2,1-3H3 1784.0;1584.0;720.0 2 140.0368:[c]1[c]c([c][c][c]1)C([C][c][c])=O;176.0588:[c]1[c]c([C]C([c])=O)[c]c(c1[O])O[C];222.0638:[c]1[c]c([c][c][c]1)C([C]c2[c][c][c]c([c]2)O[C])=O 286.120509056 CNP0362310 C17H18O4 140.0368:[C10H6O-2H]+;176.0588:[C10H8O3]+;222.0638:[C15H10O2]+ UHFFFAOYSA UOIPJLJDLUDENQ 151.9013572601084 140.0368_155.0;176.0588_337.6;222.0638_964.6 3 12 187 187_CNP0362310 0.0015786691679307075 0.4683820253080966 InChI=1S/C17H18O4/c1-9-15(20-11(3)10(2)18)8-7-13-12-5-4-6-14(12)17(19)21-16(9)13/h7-8,11H,4-6H2,1-3H3 1144.0;2020.0;1144.0 2 176.0588:[c]1[c][c]c(c([C])c1O[C][C])oc=O;194.0689:c([C])(c([c])O[C]([C])C([C])=O)[c]oc=O;204.0543:[c]1[c][c]c([c]c1O[C]([C])C([C])=O)oc=O 286.120509056 CNP0365229 C17H18O4 176.0588:[C10H9O3-H]+;194.0689:[C10H11O4-H]+;204.0543:[C11H9O4-H]+ UHFFFAOYSA ANTORTVDEMMQRD 151.14367579727335 176.0588_337.6;194.0689_551.2;204.0543_999.0 3 12 187 187_CNP0365229 0.0027528303800309606 0.4671758517506749 InChI=1S/C17H18O4/c1-10-11(2)17(19)21-16-9-12(7-8-13(10)16)20-15-6-4-3-5-14(15)18/h7-9,15H,3-6H2,1-2H3 808.0;1920.0;1392.0 2 176.0588:[c]1[c]c([c]c2c1[c]c([C])c(=O)o2)[O];194.0689:[C]([C])C([C]([C][C])O[c][c][c]oc=O)=O;204.0543:[c]1[c]c([c]c([c]1)oc=O)O[C]([C])C([C])=O 286.120509056 CNP0327705 C17H18O4 176.0588:[C10H6O3+H]+H+;194.0689:[C10H10O4]+;204.0543:[C11H8O4]+ UHFFFAOYSA DJSSTSUTKCQMJZ 150.75445184061476 176.0588_337.6;194.0689_551.2;204.0543_999.0 3 12 187 187_CNP0327705 0.002018211427057956 0.4666326682910706 InChI=1S/C17H18O4/c1-10(2)4-5-11-12-6-7-14(18)21-16(12)17(19-3)15-13(11)8-9-20-15/h6-10H,4-5H2,1-3H3 1784.0;1684.0;2284.0;1056.0;1044.0 2 102.9703:[c]1[c][c]c([c])oc1=O;120.9808:[c]1[c][c]c([c][O])oc1=O;138.9916:c([c]o[c])([c]oc=O)O[C];176.0588:[c]1[c]c2c([C])[c]c(c(c2o1)O[C])o;204.0543:[c]1[c]c2c([C])[c]c(c(c2o1)O[C])oc=O 286.120509056 CNP0154633 C17H18O4 102.9703:[C6HO2-2H]+;120.9808:[C6H2O3-H]+;138.9916:[C6H4O4-H]+;176.0588:[C10H7O3]+H+;204.0543:[C11H7O4]+H+ UHFFFAOYSA BOEABYFZCHUUIS 150.57917025361775 102.9703_303.1;120.9808_192.9;138.9916_344.5;176.0588_337.6;204.0543_999.0 5 12 187 187_CNP0154633 0.0019102081138778813 0.4658056634756278 InChI=1S/C17H18O4/c1-19-12-6-7-13-10(8-12)4-5-11-9-14(20-2)16(18)17(21-3)15(11)13/h6-9,18H,4-5H2,1-3H3 1256.0;2120.0;720.0 2 140.0368:[c]1[c]c(c(c([c]1)O[C])[O])[O];176.0588:c1([C])[c]c(c(c(c1-[c])O[C])[O])O[C];222.0638:[C]1[C]c2[c][c][c][c]c2-c3c1[c][c]c(c3O[C])[O] 286.120509056 CNP0232748 C17H18O4 140.0368:[C7H5O3+2H]+H+;176.0588:[C10H10O3-2H]+;222.0638:[C15H10O2]+ UHFFFAOYSA JVPHMEDOWQXNDP 150.31230145645193 140.0368_155.0;176.0588_337.6;222.0638_964.6 3 12 187 187_CNP0232748 0.0015841869744093217 0.4658056634756278 InChI=1S/C17H18O4/c1-19-12-6-7-13-10(8-12)4-5-11-9-14(18)16(20-2)17(21-3)15(11)13/h6-9,18H,4-5H2,1-3H3 1256.0;2120.0;720.0 2 140.0368:[c]1[c]c(c(c([c]1)O[C])[O])[O];176.0588:c1([C])[c]c(c(c(c1-[c])O[C])O[C])[O];222.0638:[C]1[C]c2[c][c][c][c]c2-c3c1[c]c([c]c3O[C])[O] 286.120509056 CNP0308611 C17H18O4 140.0368:[C7H5O3+2H]+H+;176.0588:[C10H10O3-2H]+;222.0638:[C15H10O2]+ UHFFFAOYSA QOROJTCHQYSUPK 150.31230145645193 140.0368_155.0;176.0588_337.6;222.0638_964.6 3 12 187 187_CNP0308611 0.0015885815104847302 0.4630694584250932 InChI=1S/C17H18O4/c1-19-13-6-3-11-5-8-15(21-16(11)10-13)12-4-7-14(18)17(9-12)20-2/h3-4,6-7,9-10,15,18H,5,8H2,1-2H3 1268.0;2284.0;720.0 2 140.0368:[c]1[c]c([c]c(c1[O])[O])[C][O];176.0588:[c]1[c]c([c]c(c1[O])O[C])[C]O[c][c];222.0638:[c]1[c]c2[C][C][C](c3[c][c]c([c][c]3)[O])Oc2[c][c]1 286.120509056 CNP0140495 C17H18O4 140.0368:[C7H5O3+2H]+H+;176.0588:[C10H9O3-H]+;222.0638:[C15H10O2]+ UHFFFAOYSA TVAVOTKWLPPGTE 149.42934680250073 140.0368_155.0;176.0588_337.6;222.0638_964.6 3 12 187 187_CNP0140495 0.0017309787356265488 0.4627847735385608 InChI=1S/C17H18O4/c1-20-16-4-3-5-17(21-2)14(16)10-11-15(19)12-6-8-13(18)9-7-12/h3-9,18H,10-11H2,1-2H3 908.0;720.0 2 176.0588:[c]1[c][c]c(c([C][C][C]=O)c1[O])O[C];222.0638:[c]1[c][c][c]c([C][C]C(c2[c][c]c([c][c]2)[O])=O)[c]1 286.120509056 CNP0076222 C17H18O4 176.0588:[C10H10O3-2H]+;222.0638:[C15H10O2]+ UHFFFAOYSA BRIOVNZRUNCVKT 149.3374809368836 176.0588_337.6;222.0638_964.6 2 12 187 187_CNP0076222 0.0016014218090949683 0.4627847735385608 InChI=1S/C17H18O4/c1-20-15-9-5-13(17(11-15)21-2)6-10-16(19)12-3-7-14(18)8-4-12/h3-5,7-9,11,18H,6,10H2,1-2H3 908.0;720.0 2 176.0588:[c]1[c]c([C][C][C]=O)c([c]c1[O])O[C];222.0638:[c]1[c]c([c][c]c1[O])C([C][C]c2[c][c][c][c][c]2)=O 286.120509056 CNP0203120 C17H18O4 176.0588:[C10H10O3-2H]+;222.0638:[C15H10O2]+ UHFFFAOYSA RSAIVLRELNGZEY 149.3374809368836 176.0588_337.6;222.0638_964.6 2 12 187 187_CNP0203120 0.0016095482253289028 0.4615165181374616 InChI=1S/C17H18O4/c1-19-12-6-11-5-4-10-7-15(20-2)16(21-3)9-13(10)17(11)14(18)8-12/h6-9,18H,4-5H2,1-3H3 1784.0;2020.0;720.0 2 140.0368:[C]1[C][c][c]-c2c1[c][c][c]c2[O];176.0588:[c]1[c]c(c([c]c1-[c][c][O])O[C])O[C];222.0638:[C]1[C]c2[c][c]c([c]c2-c3c1[c][c][c]c3[O])O[C] 286.120509056 CNP0078485 C17H18O4 140.0368:[C10H6O-2H]+;176.0588:[C10H9O3-H]+;222.0638:[C15H10O2]+ UHFFFAOYSA WXHRHUSAJYUZOX 148.9282235939149 140.0368_155.0;176.0588_337.6;222.0638_964.6 3 12 187 187_CNP0078485 0.0015781412960426892 0.4615165181374616 InChI=1S/C17H18O4/c1-19-12-6-11-5-4-10-7-14(18)15(20-2)9-13(10)17(11)16(8-12)21-3/h6-9,18H,4-5H2,1-3H3 1784.0;2020.0;720.0 2 140.0368:[C]1[C]c2[c]c([c][c]c2-[c][c]1)[O];176.0588:[c]1[c]c(c([c]c1-[c][c]O[C])O[C])[O];222.0638:[C]1[C]c2[c]c([c][c]c2-c3c1[c][c][c]c3O[C])[O] 286.120509056 CNP0225766 C17H18O4 140.0368:[C10H6O-2H]+;176.0588:[C10H9O3-H]+;222.0638:[C15H10O2]+ UHFFFAOYSA FJDQIWUEUCBKGI 148.9282235939149 140.0368_155.0;176.0588_337.6;222.0638_964.6 3 12 187 187_CNP0225766 0.0015856571132984122 0.4610790507037498 InChI=1S/C17H18O4/c1-8-4-14(19)16-15(20)6-10-5-9-2-3-13(18)11(9)7-12(10)17(16)21-8/h4,6,9,11,13,18,20H,2-3,5,7H2,1H3 1672.0;2032.0;796.0;1156.0 2 120.9808:[c]1[c]c(c([c][O])[c]o1)=O;140.0368:c([C])([c]c([c]c([c])[O])=O)o;176.0588:c1([C])[c]c(c2c([c][c][c]c2o1)[O])=O;222.0638:c1([C])[c]c(c2[c][c]c3[C][C]([C])[C][C]c3c2o1)=O 286.120509056 CNP0000095 C17H18O4 120.9808:[C6H2O3-H]+;140.0368:[C7H6O3+H]+H+;176.0588:[C10H6O3+H]+H+;222.0638:[C15H11O2-H]+ UHFFFAOYSA DUZSFWWHSXIVRO 148.78705584536755 120.9808_192.9;140.0368_155.0;176.0588_337.6;222.0638_964.6 4 12 187 187_CNP0000095 0.0019404681477909308 0.4531301707018711 InChI=1S/C17H18O4/c1-8-6-10(20-5)7-11-12(8)16-13(15(19)14(11)18)17(3,4)9(2)21-16/h6-7,9H,1-5H3 2032.0;1932.0;1504.0;696.0;1256.0 2 102.9703:[c]1[c]C(C([C]=[C]1)=O)=O;120.9808:[c]1[c]C(C([C]=C1[O])=O)=O;140.0368:C(C(=[C][O])[C]([C])[C])([C]=O)=O;176.0588:c1([C])[c]c([c]c([c]1)C([C]=O)=O)O[C];204.0543:[c]1[c]c([c]c2c1C(=[C]C(C2=O)=O)[O])O[C] 286.120509056 CNP0415374 C17H18O4 102.9703:[C6O2-H]+;120.9808:[C6O3]+H+;140.0368:[C7H6O3+H]+H+;176.0588:[C10H8O3]+;204.0543:[C11H5O4+2H]+H+ UHFFFAOYSA CCLFCEGGIPRBIN 146.2220066397216 102.9703_303.1;120.9808_192.9;140.0368_155.0;176.0588_337.6;204.0543_999.0 5 12 187 187_CNP0415374 0.0015961624119969961 0.4472346857632249 InChI=1S/C17H18O4/c1-8-4-11-9(5-13(8)18)10-6-15(20)16(21)17(2,3)12(10)7-14(11)19/h4-6,12,16,18,21H,7H2,1-3H3 1492.0;1920.0;1520.0;1920.0 2 140.0368:[C](=[C]C([C][O])=O)[C][C][C]=O;176.0588:C1(=[C]C([C][O])=O)[c]c([c])C([C][C]1)=O;194.0689:c1([C])[c]c2c([c][c]1)[C][C]([C]C2=O)[C]([C])[C];204.0543:c1([c][c][O])C(=[C]C([C][O])=O)[C][C]C([c]1)=O 286.120509056 CNP0278962 C17H18O4 140.0368:[C7H6O3+H]+H+;176.0588:[C10H7O3]+H+;194.0689:[C14H12O-2H]+;204.0543:[C11H8O4]+ UHFFFAOYSA LBNRPGWLEIKUBN 144.31957397559808 140.0368_155.0;176.0588_337.6;194.0689_551.2;204.0543_999.0 4 12 187 187_CNP0278962 0.0015730110682298272 0.4417194373273805 InChI=1S/C17H18O4/c18-10-9-14-15(20)7-3-12-4-8-16(21-17(12)14)11-1-5-13(19)6-2-11/h1-3,5-7,16,18-20H,4,8-10H2 1932.0;2020.0;808.0 2 140.0368:[C]([C]c(c([c])[O])c([c])[O])[O];176.0588:[c]1[c][c]c(c([C][C][O])c1[O])O[C][c];222.0638:[c]1[c]c([c][c][c]1)[C]2[C][C]c3[c][c]c([c]c3O2)[O] 286.120509056 CNP0213460 C17H18O4 140.0368:[C7H7O3]+H+;176.0588:[C10H9O3-H]+;222.0638:[C15H11O2-H]+ UHFFFAOYSA IYBCLDNCTNLTDC 142.5398410300813 140.0368_155.0;176.0588_337.6;222.0638_964.6 3 12 187 187_CNP0213460 0.001701390791413886 0.4397875100009904 InChI=1S/C17H18O4/c18-12-5-1-10(2-6-12)16-14(20)9-15(21)17(16)11-3-7-13(19)8-4-11/h1-8,14-21H,9H2 1156.0;1156.0 2 194.0689:[c]1[c]c([c][c][c]1)[C][C]c2[c][c]c([c][c]2)[O];222.0638:[c]1[c]c([c][c][c]1)[C]([C][O])[C]c2[c][c]c([c][c]2)[O] 286.120509056 CNP0430095 C17H18O4 194.0689:[C14H8O+H]+H+;222.0638:[C15H11O2-H]+ UHFFFAOYSA IUODUUMROXHVEF 141.91642129638907 194.0689_551.2;222.0638_964.6 2 12 187 187_CNP0430095 0.001563065207401947 0.4395442855245738 InChI=1S/C17H18O4/c18-11-17(21)16(13-4-8-15(20)9-5-13)10-3-12-1-6-14(19)7-2-12/h1-10,16-21H,11H2 1672.0;1772.0;908.0 2 140.0368:[c]([c][c][C][C]([C][O])[O])[c][O];194.0689:[c][c]c([c][c])[C]=[C][C]c1[c][c]c([c][c]1)[O];204.0543:[c]1[c]c([c][c][c]1)[C]=[C][C]c2[c][c]c([c][c]2)[O] 286.120509056 CNP0199063 C17H18O4 140.0368:[C7H9O3-H]+;194.0689:[C14H12O-2H]+;204.0543:[C15H10O-2H]+ UHFFFAOYSA DVUXXXYVVWRAIA 141.83793442152387 140.0368_155.0;194.0689_551.2;204.0543_999.0 3 12 187 187_CNP0199063 0.0015724249784625974 0.4329860059518048 InChI=1S/C17H18O4/c1-18-10-4-6-13-15(7-10)20-9-14-12-5-3-11(19-2)8-16(12)21-17(13)14/h3-8,10,13-14,17H,9H2,1-2H3 1768.0;720.0 2 176.0588:[c]1[c]c([c]c(c1[C][C]O[C])[O])O[C];222.0638:[c]1[c][c][c]c2c1[C]3[C]OC4=[C][C][C]=[C][C]4[C]3O2 286.120509056 CNP0303110 C17H18O4 176.0588:[C10H9O3-H]+;222.0638:[C15H10O2]+ UHFFFAOYSA YVFBXUBMCJCKQZ 139.72162246253603 176.0588_337.6;222.0638_964.6 2 12 187 187_CNP0303110 0.0016659350911897742 0.4287582384935146 InChI=1S/C17H18O4/c1-17(2)16(20)9-13-14(19)7-11(8-15(13)21-17)10-3-5-12(18)6-4-10/h3-8,16,18-20H,9H2,1-2H3 1572.0;896.0;1156.0 2 140.0368:c1([C][C]([C]([C])O[c]1)[O])[c][O];176.0588:[c]1[c]c(c2[C][C]([C]([C])Oc2[c]1)[O])[O];222.0638:[c]1[c]c([c][c][c]1)-c2[c]c([c]c([c]2)O[C]([C])[C])[O] 286.120509056 CNP0131130 C17H18O4 140.0368:[C7H8O3]+;176.0588:[C10H10O3-2H]+;222.0638:[C15H11O2-H]+ UHFFFAOYSA YOCBNPPKRGNBJK 138.3573508220055 140.0368_155.0;176.0588_337.6;222.0638_964.6 3 12 187 187_CNP0131130 0.0016958864385548439 0.4263585598924858 InChI=1S/C17H18O4/c1-19-15-8-5-12(9-17(15)20-2)14-7-4-11-3-6-13(18)10-16(11)21-14/h3,5-6,8-10,14,18H,4,7H2,1-2H3 2120.0;720.0 2 176.0588:[c]1[c]c([c]c(c1O[C])O[C])[C]O[c];222.0638:[c]1[c]c2[C][C][C](c3[c][c][c][c][c]3)Oc2[c]c1[O] 286.120509056 CNP0358593 C17H18O4 176.0588:[C10H10O3-2H]+;222.0638:[C15H10O2]+ UHFFFAOYSA AMCXSJQLANFRSQ 137.58299095144264 176.0588_337.6;222.0638_964.6 2 12 187 187_CNP0358593 0.0016753401960360231 0.4254792979783849 InChI=1S/C17H18O4/c1-10-15(20-2)8-5-12-9-14(19)17(21-16(10)12)11-3-6-13(18)7-4-11/h3-8,14,17-19H,9H2,1-2H3 1932.0;896.0;1156.0 2 140.0368:[c]([c][c][C]([C][O])[O])c([c])[O];176.0588:[c]1[c]c2[C][C]([C]Oc2[c]c1O[C])[O];222.0638:[c]1[c]c([c][c][c]1)[C]Oc2c([C])c([c][c][c]2)O[C] 286.120509056 CNP0293507 C17H18O4 140.0368:[C7H7O3]+H+;176.0588:[C10H10O3-2H]+;222.0638:[C15H11O2-H]+ UHFFFAOYSA PSCVPMJLJOIQKC 137.2992591459825 140.0368_155.0;176.0588_337.6;222.0638_964.6 3 12 187 187_CNP0293507 0.0016959579759403915 0.4248427559322307 InChI=1S/C17H18O4/c1-10-9-15(20)16(17(21)11(10)2)14(19)8-5-12-3-6-13(18)7-4-12/h3-4,6-7,9,18,20-21H,5,8H2,1-2H3 1572.0;896.0;2448.0;2648.0 2 140.0368:[c]([C])c(c(C([C])=O)[c][O])[O];176.0588:[C]([C])C(c1c([c][c]c([C])c1[O])[O])=O;194.0689:[c]([c][c][C][C]C(c([c][O])[c][O])=O)[c][O];204.0543:[c]([c][c][C][C]C(c([c][O])[c][O])=O)c([c])[O] 286.120509056 CNP0265279 C17H18O4 140.0368:[C7H7O3]+H+;176.0588:[C10H10O3-2H]+;194.0689:[C10H9O4]+H+;204.0543:[C11H10O4-2H]+ UHFFFAOYSA ALXFXSSWMGNGOF 137.09385138168585 140.0368_155.0;176.0588_337.6;194.0689_551.2;204.0543_999.0 4 12 187 187_CNP0265279 0.0015470620664322522 0.4213196195718691 InChI=1S/C17H18O4/c1-12(2)10-14(18)4-3-9-20-15-7-5-13-6-8-17(19)21-16(13)11-15/h5-8,10-11H,3-4,9H2,1-2H3 348.0;1144.0 2 176.0588:[c]1[c]c2[c][c]c(=O)oc2[c]c1O[C];204.0543:[C]([C][C]Oc1[c][c][c]c([c]1)oc=O)[C]=O 286.120509056 CNP0277059 C17H18O4 176.0588:[C10H7O3]+H+;204.0543:[C11H9O4-H]+ UHFFFAOYSA GMOZPDYFVQEKJH 135.95695937672514 176.0588_337.6;204.0543_999.0 2 12 187 187_CNP0277059 0.0016978927108575923 0.4189751000037297 InChI=1S/C17H18O4/c1-19-14-7-5-8-15(20-2)13(14)11-10-12-6-4-9-16(21-3)17(12)18/h4-11,18H,1-3H3 2648.0;720.0 2 176.0588:[C](=[C][c]c(c([c])O[C])[O])[c][c]O[C];222.0638:[c]1[c][c]c(c(c1[C]=[C]c2[c][c][c][c][c]2)[O])O[C] 286.120509056 CNP0176454 C17H18O4 176.0588:[C10H10O3-2H]+;222.0638:[C15H10O2]+ UHFFFAOYSA IHXPJFIGLXDSSE 135.20039894878357 176.0588_337.6;222.0638_964.6 2 12 187 187_CNP0176454 0.0015026994416681245 0.4189751000037297 InChI=1S/C17H18O4/c1-19-13-5-6-15(16(18)8-13)12-7-11-3-4-14(20-2)9-17(11)21-10-12/h3-6,8-9,12,18H,7,10H2,1-2H3 2648.0;720.0 2 176.0588:[c]1[C][C]([C]Oc1[c][c]O[C])[c][c][O];222.0638:[c]1[c]c2[C][C]([C]Oc2[c][c]1)c3[c][c][c][c]c3[O] 286.120509056 CNP0183173 C17H18O4 176.0588:[C10H10O3-2H]+;222.0638:[C15H10O2]+ UHFFFAOYSA FWAWTPASGRNXTO 135.20039894878357 176.0588_337.6;222.0638_964.6 2 12 187 187_CNP0183173 0.001685922083479713 0.4189751000037297 InChI=1S/C17H18O4/c1-19-14-5-6-15(17(9-14)20-2)12-7-11-3-4-13(18)8-16(11)21-10-12/h3-6,8-9,12,18H,7,10H2,1-2H3 2648.0;720.0 2 176.0588:[c]1[C][C]([C]Oc1[c][c][O])[c][c]O[C];222.0638:[c]1[c]c2[C][C]([C]Oc2[c]c1[O])c3[c][c][c][c][c]3 286.120509056 CNP0337238 C17H18O4 176.0588:[C10H10O3-2H]+;222.0638:[C15H10O2]+ UHFFFAOYSA TUXCLJQCYVCGDW 135.20039894878357 176.0588_337.6;222.0638_964.6 2 12 187 187_CNP0337238 0.0016772826471578481 0.4179807878127886 InChI=1S/C17H18O4/c1-2-3-9-6-11(18)7-10-8-12-13(19)4-5-14(20)16(12)17(21)15(9)10/h6-8,13,18-19,21H,2-5H2,1H3 1224.0;1224.0;1156.0 2 140.0368:[C]1[C][C]([c]c(C1=O)[c][O])[O];176.0588:[C]1[C][C](c2[c][c][c]c(c2C1=O)[O])[O];222.0638:[C]([C])[C]c1[c][c][c]c2[c][c]c(C([C])=O)c(c12)[O] 286.120509056 CNP0130183 C17H18O4 140.0368:[C7H7O3]+H+;176.0588:[C10H8O3]+;222.0638:[C15H11O2-H]+ UHFFFAOYSA XECJVBDSKHGLOR 134.87954120593997 140.0368_155.0;176.0588_337.6;222.0638_964.6 3 12 187 187_CNP0130183 0.001579920726695519 0.4122464241641262 InChI=1S/C17H18O4/c18-14(10-9-13-5-2-1-3-6-13)11-15(19)12-16-7-4-8-17(20)21-16/h1-6,8-10,15-16,19H,7,11-12H2 448.0;1044.0;1172.0;1144.0 2 140.0368:[C]1[C]=[C]C(=O)O[C]1[C][C][O];158.0494:[C]([C][C]([C][C]([C])O[C]=O)[O])=O;176.0588:[C]1[C]=[C]C(=O)O[C]1[C][C][C]C([C])=O;194.0689:[C](=[C])C(=O)O[C][C][C]([C]C([C]=[C])=O)[O] 286.120509056 CNP0175180 C17H18O4 140.0368:[C7H9O3-H]+;158.0494:[C7H9O4]+H+;176.0588:[C10H10O3-2H]+;194.0689:[C10H11O4-H]+ UHFFFAOYSA BAJICORABIZDNM 133.029101280012 140.0368_155.0;158.0494_378.9;176.0588_337.6;194.0689_551.2 4 12 187 187_CNP0175180 0.0014868058855045316 0.4092672130342211 InChI=1S/C17H18O4/c1-20-16-5-2-11(8-15(16)19)6-12-7-13-3-4-14(18)9-17(13)21-10-12/h2-5,8-9,12,18-19H,6-7,10H2,1H3 1784.0;1168.0 2 194.0689:[c]1[c]c2[C][C]([C]c([c][c])[c])[C]Oc2[c][c]1;222.0638:[c]1[c]c([C][C][C]c2[c][c][c]c([c]2)[O])[c][c]c1[O] 286.120509056 CNP0284131 C17H18O4 194.0689:[C14H12O-2H]+;222.0638:[C15H11O2-H]+ UHFFFAOYSA GDMWXSOEHJRELY 132.06773022642855 194.0689_551.2;222.0638_964.6 2 12 187 187_CNP0284131 0.0016548976443203703 0.39928029891261 InChI=1S/C17H18O4/c1-10-7-12(4-6-14(10)18)17-15(19)8-11-3-5-13(20-2)9-16(11)21-17/h3-7,9,15,17-19H,8H2,1-2H3 1932.0;1584.0;1156.0 2 140.0368:[c]([c]c([c])[C]([C][O])[O])[c][O];176.0588:[c]1[c]c2[C][C]([C]([c])Oc2[c]c1[O])[O];222.0638:[c]1[c][c]c([c]c1O[C])O[C]c2[c][c][c]c([C])[c]2 286.120509056 CNP0303082 C17H18O4 140.0368:[C7H7O3]+H+;176.0588:[C10H8O3]+;222.0638:[C15H11O2-H]+ UHFFFAOYSA BVZKYKMYKRBBCV 128.84502135065753 140.0368_155.0;176.0588_337.6;222.0638_964.6 3 12 187 187_CNP0303082 0.001669867477849821 0.3854118190674684 InChI=1S/C17H18O4/c1-19-14-7-10-4-5-11-6-12(18)8-16(21-3)17(11)13(10)9-15(14)20-2/h6-9,18H,4-5H2,1-3H3 1784.0;720.0 2 140.0368:[C]1[C][c][c]-c2c1[c]c([c][c]2)[O];222.0638:[C]1[C]c2[c][c][c][c]c2-c3c1[c]c([c]c3O[C])[O] 286.120509056 CNP0248482 C17H18O4 140.0368:[C10H6O-2H]+;222.0638:[C15H10O2]+ UHFFFAOYSA UCHUXMSNYNYSDG 124.36975776611608 140.0368_155.0;222.0638_964.6 2 12 187 187_CNP0248482 0.0014994174756773038 0.3854118190674684 InChI=1S/C17H18O4/c1-19-15-9-13(8-14(18)11-15)5-4-12-6-7-16(20-2)17(10-12)21-3/h4-11,18H,1-3H3 1784.0;720.0 2 140.0368:[C](=[C][c][c])c1[c]c([c][c][c]1)[O];222.0638:[C](=[C]c1[c][c][c]c([c]1)O[C])c2[c]c([c][c][c]2)[O] 286.120509056 CNP0287145 C17H18O4 140.0368:[C10H6O-2H]+;222.0638:[C15H10O2]+ UHFFFAOYSA VLLUXNYOVSHCHO 124.36975776611608 140.0368_155.0;222.0638_964.6 2 12 187 187_CNP0287145 0.0014642277879543793 0.3854118190674684 InChI=1S/C17H18O4/c1-19-14-8-13(9-15(11-14)20-2)5-4-12-6-7-16(18)17(10-12)21-3/h4-11,18H,1-3H3 1784.0;720.0 2 140.0368:[C](=[C]c1[c][c]c([c][c]1)[O])[c][c];222.0638:[C](=[C]c1[c][c]c(c([c]1)O[C])[O])c2[c][c][c][c][c]2 286.120509056 CNP0310885 C17H18O4 140.0368:[C10H6O-2H]+;222.0638:[C15H10O2]+ UHFFFAOYSA QEHTYBCDRGQJGN 124.36975776611608 140.0368_155.0;222.0638_964.6 2 12 187 187_CNP0310885 0.0014632897222271071 0.3854118190674684 InChI=1S/C17H18O4/c1-19-15-10-12(9-14(18)11-15)7-8-13-5-4-6-16(20-2)17(13)21-3/h4-11,18H,1-3H3 1784.0;720.0 2 140.0368:[C](=[C]c1[c]c([c][c][c]1)[O])[c][c];222.0638:[c]1[c][c][c]c(c1[C]=[C]c2[c]c([c][c][c]2)[O])O[C] 286.120509056 CNP0330995 C17H18O4 140.0368:[C10H6O-2H]+;222.0638:[C15H10O2]+ UHFFFAOYSA JTNSCGPJCOQOIF 124.36975776611608 140.0368_155.0;222.0638_964.6 2 12 187 187_CNP0330995 0.0014640246500486395 0.3854118190674684 InChI=1S/C17H18O4/c1-19-14-8-13(9-15(11-14)20-2)5-4-12-6-7-17(21-3)16(18)10-12/h4-11,18H,1-3H3 1784.0;720.0 2 140.0368:[C](=[C]c1[c][c][c]c([c]1)[O])[c][c];222.0638:[C](=[C]c1[c][c]c(c([c]1)[O])O[C])c2[c][c][c][c][c]2 286.120509056 CNP0347793 C17H18O4 140.0368:[C10H6O-2H]+;222.0638:[C15H10O2]+ UHFFFAOYSA UQIWTPQGJCCTPA 124.36975776611608 140.0368_155.0;222.0638_964.6 2 12 187 187_CNP0347793 0.001466711816341173 0.3854118190674684 InChI=1S/C17H18O4/c1-19-15-7-6-11-12(17(15)21-3)5-4-10-8-14(18)16(20-2)9-13(10)11/h6-9,18H,4-5H2,1-3H3 1784.0;720.0 2 140.0368:[C]1[C]c2[c]c([c][c]c2-[c][c]1)[O];222.0638:[C]1[C]c2[c]c([c][c]c2-c3[c][c][c]c(c13)O[C])[O] 286.120509056 CNP0423111 C17H18O4 140.0368:[C10H6O-2H]+;222.0638:[C15H10O2]+ UHFFFAOYSA LLOMXPPTTGKZQO 124.36975776611608 140.0368_155.0;222.0638_964.6 2 12 187 187_CNP0423111 0.0015009482211023682 0.3795356527128077 InChI=1S/C17H18O4/c1-17(2)8-13(19)16-12(7-15(20)21-14(16)9-17)10-3-5-11(18)6-4-10/h3-6,12,18H,7-9H2,1-2H3 1244.0;1244.0;896.0;1920.0 2 120.9808:[C]1[C]C(=O)O[C]=C1[C]=O;140.0368:[C]1[C]C(=O)OC([C])=C1[C]=O;176.0588:[C]1[C]C(=O)OC=2[C][C]([C])[C]C(C12)=O;204.0543:[c]([c][c][C]1[C]C(=O)O[C]=C1[C]=O)c([c])[O] 286.120509056 CNP0103466 C17H18O4 120.9808:[C6H3O3-2H]+;140.0368:[C7H5O3+2H]+H+;176.0588:[C10H10O3-2H]+;204.0543:[C11H7O4]+H+ UHFFFAOYSA AMLUEFUXTDZSQA 122.47355907690404 120.9808_192.9;140.0368_155.0;176.0588_337.6;204.0543_999.0 4 12 187 187_CNP0103466 0.0014955739849820428 0.3519627009984075 InChI=1S/C17H18O4/c1-19-14-5-3-11-7-12(10-21-16(11)9-14)15-6-4-13(18)8-17(15)20-2/h3-6,8-9,12,18H,7,10H2,1-2H3 720.0 2 222.0638:[c]1[c]c2[C][C]([C]Oc2[c][c]1)c3[c][c]c([c][c]3)[O] 286.120509056 CNP0137324 C17H18O4 222.0638:[C15H10O2]+ UHFFFAOYSA RQPCHUUIUGRXGY 113.5759561598112 222.0638_964.6 1 12 187 187_CNP0137324 0.0016077138127411873 0.3481954674433338 InChI=1S/C17H20O4/c1-16-8-5-9-17(2,15(20)21)13(16)12(14(18)19)10-6-3-4-7-11(10)16/h3-4,6-7,12-13H,5,8-9H2,1-2H3,(H,18,19)(H,20,21)/p-2 1144.0;2020.0 2 194.0689:[C]1[C][C]C([C])([C]([C]C(=O)[O-])[C]1)C(=O)[O-];204.0543:c1([c])[c][C]([C])[C]([C]1C(=O)[O-])[C]([C])C(=O)[O-] 286.12160621582 CNP0108715 C17H18O4-2 194.0689:[C10H11O4-H]+;204.0543:[C11H9O4-H]+ UHFFFAOYSA BKRJBJCEENAMCC 112.3602956597608 194.0689_551.2;204.0543_999.0 2 12 187 187_CNP0108715 0.0014400668217863118 0.3481954674433338 InChI=1S/C17H18O4/c1-16-8-5-9-17(2,15(20)21)13(16)12(14(18)19)10-6-3-4-7-11(10)16/h3-4,6-7H,5,8-9H2,1-2H3,(H,18,19)(H,20,21) 1144.0;2020.0 2 194.0689:[C]1[C][C]C([C])(C(=[C]C(=O)[O])[C]1)C(=O)[O];204.0543:c1([c])[c][C]([C])C(=C1C(=O)[O])[C]([C])C(=O)[O] 286.120509056 CNP0201832 C17H18O4 194.0689:[C10H11O4-H]+;204.0543:[C11H9O4-H]+ UHFFFAOYSA SARWURWXZDIGTF 112.3602956597608 194.0689_551.2;204.0543_999.0 2 12 187 187_CNP0201832 0.0014574624237001634 0.3252408551278023 InChI=1S/C17H18O4/c1-5-13-9-14(8-11(3)16(13)20-12(4)18)15-7-6-10(2)17(19)21-15/h6-9H,5H2,1-4H3 1320.0;1308.0 2 176.0588:c1([C])[c]c([c][c]c1OC([C])=O)-[c]o;204.0543:c1([C])[c]c([c][c]c1OC([C])=O)-[c]oc=O 286.120509056 CNP0430087 C17H18O4 176.0588:[C10H8O3]+;204.0543:[C11H8O4]+ UHFFFAOYSA IUADVOOXUKGGCD 104.95299927688056 176.0588_337.6;204.0543_999.0 2 12 187 187_CNP0430087 0.0015548714189631944 0.3249798603885294 InChI=1S/C17H18O4/c1-10-9-16(19)21-17-11(2)14(8-7-12(10)17)20-15-6-4-3-5-13(15)18/h7-9,15H,3-6H2,1-2H3 808.0;1656.0 2 176.0588:[c]1[c]c2[c][c]c(=O)oc2c([C])c1[O];204.0543:[c]1[c][c]c(c([C])c1O[C][C]=O)oc([c])=O 286.120509056 CNP0419248 C17H18O4 176.0588:[C10H6O3+H]+H+;204.0543:[C11H7O4]+H+ UHFFFAOYSA WRTZCCCOMNOONZ 104.86877805974156 176.0588_337.6;204.0543_999.0 2 12 187 187_CNP0419248 0.0018794265532668902 0.2985367337321569 InChI=1S/C17H18O4/c1-17(11-10-16(20)21,12-2-6-14(18)7-3-12)13-4-8-15(19)9-5-13/h2-9,18-19H,10-11H2,1H3,(H,20,21) 896.0;808.0 2 176.0588:[c]1[c]c([c][c]c1[O])[C][C][C]C(=O)[O];194.0689:[c]1[c]c([c][c][c]1)[C]([C])c2[c][c]c([c][c]2)[O] 286.120509056 CNP0124768 C17H18O4 176.0588:[C10H10O3-2H]+;194.0689:[C14H11O-H]+ UHFFFAOYSA VKOUCJUTMGHNOR 96.3357619607826 176.0588_337.6;194.0689_551.2 2 12 187 187_CNP0124768 0.0013848532602291658 0.2868568385627277 InChI=1S/C17H18O4/c1-3-12-9-14(17(20)10-15(12)18)16(19)8-11-4-6-13(21-2)7-5-11/h4-7,9-10,18,20H,3,8H2,1-2H3 1672.0;1572.0;2648.0 2 140.0368:c([c])(C([C])=O)c([c][c][O])[O];176.0588:[c][C]C(c1[c]c([C])c([c]c1[O])[O])=O;204.0543:[c]([c][c][C]C([c]c([c][c][O])[O])=O)[c]O[C] 286.120509056 CNP0306922 C17H18O4 140.0368:[C7H6O3+H]+H+;176.0588:[C10H8O3]+;204.0543:[C11H10O4-2H]+ UHFFFAOYSA GWWHYRTVXNSDII 92.56673968100334 140.0368_155.0;176.0588_337.6;204.0543_999.0 3 12 187 187_CNP0306922 0.0013751520647178436 0.2803785459034142 InChI=1S/C17H18O4/c1-10-5-12(7-15(19)17(10)20-2)13-6-11-3-4-14(18)8-16(11)21-9-13/h3-5,7-8,11,13,19H,6,9H2,1-2H3 1168.0 2 222.0638:[C]1=[C][C]([C][C]c2[c]c([C])[c]c([c]2)[O])[C]=[C]C1=O 286.120509056 CNP0205215 C17H18O4 222.0638:[C15H11O2-H]+ UHFFFAOYSA ZUZNANJZUKGAFC 90.47623895187084 222.0638_964.6 1 12 187 187_CNP0205215 0.0014278810633524413 0.2800556979220636 InChI=1S/C17H18O4/c1-10(18)11(2)20-12-7-8-14-13-5-3-4-6-15(13)17(19)21-16(14)9-12/h7-9,11H,3-6H2,1-2H3 1932.0;1256.0;1244.0 2 140.0368:C([C])([C]([C])O[c][c][c]o)=O;176.0588:[c]1[c]c([c]c2c1c([C])[c]c(=O)o2)[O];194.0689:[c]1[c]c([c]c([c]1)oc=O)O[C]([C])[C]=O 286.120509056 CNP0237051 C17H18O4 140.0368:[C7H8O3]+;176.0588:[C10H5O3+2H]+H+;194.0689:[C10H7O4+2H]+H+ UHFFFAOYSA PMICNKBWQJSMMB 90.37205811659442 140.0368_155.0;176.0588_337.6;194.0689_551.2 3 12 187 187_CNP0237051 0.0023211502169899288 0.279852969584946 InChI=1S/C17H18O4/c1-10-16-12(9-14(19)17(10)20-2)5-8-15(21-16)11-3-6-13(18)7-4-11/h3-4,6-7,9,15,18-19H,5,8H2,1-2H3 1256.0;896.0;1784.0 2 140.0368:[c]1[c]c(c([c]c1[O])O[C])[O];176.0588:[C]1[C]c2[c]c(c([c]c2O[C]1)O[C])[O];194.0689:[c]1[c]c([c][c][c]1)[C]2[C][C]c([c])c([c][C])O2 286.120509056 CNP0171360 C17H18O4 140.0368:[C7H5O3+2H]+H+;176.0588:[C10H10O3-2H]+;194.0689:[C14H12O-2H]+ UHFFFAOYSA XFMJIPXEERVQFA 90.30663906888424 140.0368_155.0;176.0588_337.6;194.0689_551.2 3 12 187 187_CNP0171360 0.001508422344378962 0.2392596932929617 InChI=1S/C15H17F3O2/c1-14(2,3)20-13(19)10-12(15(16,17)18)9-11-7-5-4-6-8-11/h4-8,10H,9H2,1-3H3 808.0;708.0;832.0 2 120.9808:[C](=[C][C]=O)C(F)(F)F;138.9916:[C](=[C]C(=O)[O])C(F)(F)F;176.0588:[C](=[C]C(=O)OC([C])([C])[C])[C](F)F 286.118064444 CNP0055543 C15H17F3O2 120.9808:[C4HF3O-H]+;138.9916:[C4HF3O2]+H+;176.0588:[C8H10F2O2]+ UHFFFAOYSA LBKWUMWETCEJPE 77.20746647064243 120.9808_192.9;138.9916_344.5;176.0588_337.6 3 12 187 187_CNP0055543 0.001295700654327508 0.2333907537578443 InChI=1S/C13H14N6O2/c20-10(15-6-9-2-1-5-21-9)3-4-14-12-11-13(17-7-16-11)19-8-18-12/h1-2,5,7-8H,3-4,6H2,(H,15,20)(H2,14,16,17,18,19) 753.0;1631.0;2549.0 2 102.0901:[C]([C]C(=N[C])[O])[N];176.0588:[C]([C]C(=[N])[O])[N]c(c1-[c]n[c]n1)[n];194.0689:[C]([C]C(=N[C][c]o[c])[O])[N][c]n[c][n] 286.117823688 CNP0153604 C13H14N6O2 102.0901:[C4H8N2O+H]+H+;176.0588:[C7H7N5O-H]+;194.0689:[C8H11N4O2-H]+ UHFFFAOYSA SSHOJKWULMWKOA 75.31359982666504 102.0901_285.9;176.0588_337.6;194.0689_551.2 3 12 187 187_CNP0153604 0.0013110935940826062 0.1919273625429573 InChI=1S/C17H18O4/c1-8-5-6-12-9(2)7-13(20-11(4)18)15-10(3)17(19)21-16(15)14(8)12/h5-6,13,15-16H,3,7H2,1-2,4H3 1056.0;1308.0 2 140.0368:C1(=[C])[C]([C]([C])[O])[C]OC1=O;194.0689:[C][C][C]([C]1C(=[C])C(=O)O[C]1)OC([C])=O 286.120509056 CNP0330645 C17H18O4 140.0368:[C7H7O3]+H+;194.0689:[C10H10O4]+ UHFFFAOYSA CQDZWPSXMBFADW 61.93364709445658 140.0368_155.0;194.0689_551.2 2 12 187 187_CNP0330645 0.0012388036549966248 0.1684497341444111 InChI=1S/C17H18O4/c1-10-14(18)9-15(19)13-7-8-16(21-17(10)13)11-3-5-12(20-2)6-4-11/h3-6,9,16,18-19H,7-8H2,1-2H3 1256.0;808.0;1572.0 2 120.9808:c1([c]c([c]c([c]1)[O])[O])[O];140.0368:c1([C])c([c]c([c]c1[O])[O])[O];176.0588:[C]1[C]c2c([c]c([c]c2O[C]1[c])[O])[O] 286.120509056 CNP0192714 C17H18O4 120.9808:[C6H3O3-2H]+;140.0368:[C7H6O3+H]+H+;176.0588:[C10H8O3]+ UHFFFAOYSA XODSICGEPNGCDI 54.35757699905837 120.9808_192.9;140.0368_155.0;176.0588_337.6 3 12 187 187_CNP0192714 0.00137237673166725 0.1681598698210688 InChI=1S/C17H18O4/c1-10-13(18)6-3-11-4-7-15(21-17(10)11)12-5-8-16(20-2)14(19)9-12/h3,5-6,8-9,15,18-19H,4,7H2,1-2H3 1268.0;1784.0 2 140.0368:[c]1[c]c([c]c(c1[O])[O])[C][O];194.0689:[c]1[c]c2[C][C][C](c([c][c])[c])Oc2c([C])[c]1 286.120509056 CNP0148637 C17H18O4 140.0368:[C7H5O3+2H]+H+;194.0689:[C14H12O-2H]+ UHFFFAOYSA XVHKLOFEZNFSRF 54.26403976461044 140.0368_155.0;194.0689_551.2 2 12 187 187_CNP0148637 0.0013803706175008676 0.1681598698210688 InChI=1S/C17H18O4/c1-10-13(18)6-3-11-5-8-15(21-17(10)11)12-4-7-14(19)16(9-12)20-2/h3-4,6-7,9,15,18-19H,5,8H2,1-2H3 1268.0;1784.0 2 140.0368:[c]1[c]c([c]c(c1[O])[O])[C][O];194.0689:[c]1[c]c2[C][C][C](c([c][c])[c])Oc2c([C])[c]1 286.120509056 CNP0342912 C17H18O4 140.0368:[C7H5O3+2H]+H+;194.0689:[C14H12O-2H]+ UHFFFAOYSA ATVCDSNHSGVQSG 54.26403976461044 140.0368_155.0;194.0689_551.2 2 12 187 187_CNP0342912 0.0013945645378242626 0.1509643024541391 InChI=1S/C17H18O4/c1-10-15(20-2)9-16-13(17(10)19)7-8-14(21-16)11-3-5-12(18)6-4-11/h3-6,9,14,18-19H,7-8H2,1-2H3 1256.0;896.0 2 140.0368:c1([c]c([c]c([c]1)[O])[O])O[C];176.0588:[C]1[C]c2c([c]c([c]c2[O])O[C])O[C]1 286.120509056 CNP0309041 C17H18O4 140.0368:[C7H5O3+2H]+H+;176.0588:[C10H10O3-2H]+ UHFFFAOYSA YRYLOSBAZNICRK 48.71514779432654 140.0368_155.0;176.0588_337.6 2 12 187 187_CNP0309041 0.0013681614884685704 0.1509643024541391 InChI=1S/C17H18O4/c1-10-16(20-2)9-14(19)13-7-8-15(21-17(10)13)11-3-5-12(18)6-4-11/h3-6,9,15,18-19H,7-8H2,1-2H3 1256.0;896.0 2 140.0368:c1([c]c([c]c([c]1)[O])O[C])[O];176.0588:[C]1[C]c2c([c]c([c]c2O[C]1)O[C])[O] 286.120509056 CNP0315466 C17H18O4 140.0368:[C7H5O3+2H]+H+;176.0588:[C10H10O3-2H]+ UHFFFAOYSA FAZHAXUNXPANOK 48.71514779432654 140.0368_155.0;176.0588_337.6 2 12 187 187_CNP0315466 0.0013668754278508138 0.1509643024541391 InChI=1S/C17H18O4/c1-10-14(19)9-16(20-2)13-7-8-15(21-17(10)13)11-3-5-12(18)6-4-11/h3-6,9,15,18-19H,7-8H2,1-2H3 1256.0;896.0 2 140.0368:c1([c]c([c]c([c]1)[O])O[C])[O];176.0588:[C]1[C]c2c([c]c([c]c2O[C]1)[O])O[C] 286.120509056 CNP0316923 C17H18O4 140.0368:[C7H5O3+2H]+H+;176.0588:[C10H10O3-2H]+ UHFFFAOYSA URQUSRJQNKCRCO 48.71514779432654 140.0368_155.0;176.0588_337.6 2 12 187 187_CNP0316923 0.0013605558145731713 0.1490925259330902 InChI=1S/C17H18O4/c1-19-14-7-5-12(6-8-14)3-2-4-13-9-16-17(10-15(13)18)21-11-20-16/h5-10,18H,2-4,11H2,1H3 1268.0;1268.0;2044.0 2 120.9808:[c]1[c]c(c([c]c1[O])[O])[O];140.0368:c1([C])[c]c(c([c]c1[O])[O])[O];176.0588:[C]([C][C]c1[c]c(c([c]c1[O])[O])[O])[c] 286.120509056 CNP0301643 C17H18O4 120.9808:[C6H3O3-2H]+;140.0368:[C7H5O3+2H]+H+;176.0588:[C10H9O3-H]+ UHFFFAOYSA CKBQMLRACZCDOB 48.111138314081714 120.9808_192.9;140.0368_155.0;176.0588_337.6 3 12 187 187_CNP0301643 0.0012729024803179827 0.1307936736189445 InChI=1S/C17H18O4/c1-11(2)21-14-6-3-12(4-7-14)9-16(19)15-8-5-13(18)10-17(15)20/h3-8,10-11,18,20H,9H2,1-2H3 1672.0;1224.0 2 140.0368:[c]([c][c][O])c(C([C])=O)[c][O];176.0588:[c]1[c]c([c]c(c1C([C][c][c])=O)[O])[O] 286.120509056 CNP0338265 C17H18O4 140.0368:[C7H6O3+H]+H+;176.0588:[C10H8O3]+ UHFFFAOYSA ZCSDOIJUIWYSSV 42.20622383788648 140.0368_155.0;176.0588_337.6 2 12 187 187_CNP0338265 0.0012182426314481225 0.129435572682593 InChI=1S/C17H18O4/c1-10-13-7-14-12(9-20-11(2)18)5-4-6-17(14,3)8-15(13)21-16(10)19/h4-6,8,14H,7,9H2,1-3H3 1768.0 2 194.0689:C([C])(=[C][C][C][C][C]OC([C])=O)C(=O)[O] 286.120509056 CNP0388204 C17H18O4 194.0689:[C10H11O4-H]+ UHFFFAOYSA MLJSUGCNCCUCNK 41.767973955242375 194.0689_551.2 1 12 187 187_CNP0388204 0.001163745567997859 0.09893191931927 InChI=1S/C17H18O4/c1-4-5-17(19)20-12(3)13-6-7-15-14(8-13)9-16(21-15)11(2)10-18/h4-8,10,12,16H,2,9H2,1,3H3 1156.0 2 176.0588:[c]1[c]c([c]c([C])c1[O])[C]([C])O[C]=O 286.120509056 CNP0254227 C17H18O4 176.0588:[C10H9O3-H]+ UHFFFAOYSA LKYWRBFGMWAOKS 31.9246536622704 176.0588_337.6 1 12 187 187_CNP0254227 0.0012510987008659458 0.0379585073459981 InChI=1S/C13H22N2OS2/c1-12(6-10-17-2)14-8-4-5-9-15-13(16)7-11-18-3/h6-7,10-11,14H,1,4-5,8-9H2,2-3H3,(H,15,16) 853.0 2 102.0901:[C]([C][C])[C]N=[C][O] 286.117355324 CNP0256875 C13H22N2OS2 102.0901:[C5H9NO+2H]+H+ UHFFFAOYSA QUZZAZOISCQNFX 12.248950681397533 102.0901_285.9 1 12 187 187_CNP0256875 0.0010702734185700882 0.0344841243630931 InChI=1S/C17H18O4/c18-11-14(4-1-12-2-7-15(19)8-3-12)17(21)13-5-9-16(20)10-6-13/h1-10,14,17-21H,11H2 1672.0 2 140.0368:[c]([c][c][C]([C][C][O])[O])[c][O] 286.120509056 CNP0279845 C17H18O4 140.0368:[C7H9O3-H]+ UHFFFAOYSA ZCEJMYRSDSVCRY 11.127791057865162 140.0368_155.0 1 12 187 187_CNP0279845 0.0010968053931616141 0.0 InChI=1S/C17H18O4/c1-19-17(18)9-7-5-3-2-4-6-8-14-10-11-15-16(12-14)21-13-20-15/h3,5-12H,2,4,13H2,1H3 2 286.120509056 CNP0279150 C17H18O4 UHFFFAOYSA HLJZJOPIVFTQNX 0.0 0 12 187 187_CNP0279150 0.0010532906414663626 0.0 InChI=1S/C17H18O4/c1-19-14-7-6-13(15(18)10-14)4-2-3-12-5-8-16-17(9-12)21-11-20-16/h5-10,18H,2-4,11H2,1H3 2 286.120509056 CNP0310515 C17H18O4 UHFFFAOYSA NJMMBJPOBWRSGZ 0.0 0 12 187 187_CNP0310515 0.0011115170173236215 1.0 InChI=1S/C20H32O4/c1-4-5-6-7-8-9-10-11-12-13-16-14-17(24-3)15(2)19(21)18(16)20(22)23/h14,21H,4-13H2,1-3H3,(H,22,23) 1572.0;1772.0;1572.0;1572.0;1572.0;708.0;908.0 2 81.0702:[C]([C])[C][C][c][c];93.07:[C]([C])[C][C][C][c][c];95.0851:[C]([C])[C][C][C][c][c];109.1017:[C]([C])[C][C][C][C][c][c];125.0965:[C]([C])[C][C][c][c][c]O[C];149.0236:c1([C])[c][c][c]c(c1[O])C(=O)[O];189.059:[C]([C])[C]c1[c][c]c([C])c(c1C(=O)[O])[O] 336.230059504 CNP0171429 C20H32O4 81.0702:[C6H9]+;93.07:[C7H11-2H]+;95.0851:[C7H11]+;109.1017:[C8H13]+;125.0965:[C8H12O]+H+;149.0236:[C8H5O3]+;189.059:[C11H11O3-2H]+ UHFFFAOYSA WLPLVYBAMNYYSU 105.83738603721665 81.0702_293.0;93.07_293.0;95.0851_526.1;109.1017_446.2;125.0965_379.6;149.0236_865.8;189.059_279.7 7 19 1299 1299_CNP0171429 1.0 0.986852540517509 InChI=1S/C20H32O4/c1-3-4-5-6-7-8-13-20(22)14-9-10-18(24-20)16-11-12-17(21)19(15-16)23-2/h11-12,15,18,21-22H,3-10,13-14H2,1-2H3 1932.0;1156.0;1932.0;2032.0;2132.0;1256.0;1268.0;908.0 2 81.0702:[C]([C][C])[C][c][c];89.0597:[C]([C])[C][C]([O])[O];93.07:[C]([C][C])[C]c([c])[c];95.0851:[C]([C][C])[C]c([c])[c];109.1017:[C]([C][C])[C]c([c][c])[c];125.0965:[C]([C])[C][C][C][C][C][C][O];149.0236:[c]1[c]c([c]c(c1[O])[O])[C]([C])[O];189.059:[C]1[C][C][C]([O])O[C]1c2[c][c]c([c][c]2)[O] 336.230059504 CNP0101737 C20H32O4 81.0702:[C6H8]+H+;89.0597:[C4H7O2+H]+H+;93.07:[C7H9]+;95.0851:[C7H9+H]+H+;109.1017:[C8H10+2H]+H+;125.0965:[C8H15O-2H]+;149.0236:[C8H7O3-2H]+;189.059:[C11H11O3-2H]+ UHFFFAOYSA GTXCKJYFECIBLZ 104.44589329255956 81.0702_293.0;89.0597_592.7;93.07_293.0;95.0851_526.1;109.1017_446.2;125.0965_379.6;149.0236_865.8;189.059_279.7 8 19 1299 1299_CNP0101737 0.0006646472953672246 0.9829450835959184 InChI=1S/C20H32O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-16-19(22)17(21)15-18(24-2)20(16)23/h15,22H,3-14H2,1-2H3 1408.0;1408.0;1408.0;1044.0;708.0;908.0 2 81.0702:[C]([C])[C][C][C][C];95.0851:[C]([C])[C][C][C][C][C];109.1017:[C]([C])[C][C][C][C][C][C];125.0965:[C]([C])[C][C][C][C][C]=[C][O];149.0236:[C]([C])C1=C(C([C]=[C]C1=O)=O)[O];189.059:[C]([C])[C][C][C]C1=C(C([C]=[C]C1=O)=O)[O] 336.230059504 CNP0107018 C20H32O4 81.0702:[C6H10-H]+;95.0851:[C7H12-H]+;109.1017:[C8H14-H]+;125.0965:[C8H13O]+;149.0236:[C8H5O3]+;189.059:[C11H11O3-2H]+ UHFFFAOYSA FRAFMLCDGYVHNZ 104.03233826592538 81.0702_293.0;95.0851_526.1;109.1017_446.2;125.0965_379.6;149.0236_865.8;189.059_279.7 6 19 1299 1299_CNP0107018 0.0007861311528122128 0.9829450835959184 InChI=1S/C20H32O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-16-19(23)17(21)15(2)18(22)20(16)24/h21,24H,3-14H2,1-2H3 1408.0;1408.0;1408.0;1044.0;708.0;908.0 2 81.0702:[C]([C])[C][C][C][C];95.0851:[C]([C])[C][C][C][C][C];109.1017:[C]([C])[C][C][C][C][C][C];125.0965:[C]([C])[C][C][C][C][C]=[C][O];149.0236:C1([C])=[C]C(C([C])=C(C1=O)[O])=O;189.059:[C]([C])[C][C]C=1C([C]=C([C])C(C1[O])=O)=O 336.230059504 CNP0136229 C20H32O4 81.0702:[C6H10-H]+;95.0851:[C7H12-H]+;109.1017:[C8H14-H]+;125.0965:[C8H13O]+;149.0236:[C8H5O3]+;189.059:[C11H11O3-2H]+ UHFFFAOYSA WKBFLXANWBWRIE 104.03233826592538 81.0702_293.0;95.0851_526.1;109.1017_446.2;125.0965_379.6;149.0236_865.8;189.059_279.7 6 19 1299 1299_CNP0136229 0.0008022515653572135 0.9829450835959184 InChI=1S/C20H32O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(23)17(21)15-18(22)20(16)24/h15,21,24H,2-14H2,1H3 1408.0;1408.0;1408.0;1044.0;708.0;908.0 2 81.0702:[C]([C])[C][C][C][C];95.0851:[C]([C])[C][C][C][C][C];109.1017:[C]([C])[C][C][C][C][C][C];125.0965:[C]([C])[C][C][C][C][C]=[C][O];149.0236:[C]([C])C=1C([C]=[C]C(C1[O])=O)=O;189.059:[C]([C])[C][C][C]C=1C([C]=[C]C(C1[O])=O)=O 336.230059504 CNP0393314 C20H32O4 81.0702:[C6H10-H]+;95.0851:[C7H12-H]+;109.1017:[C8H14-H]+;125.0965:[C8H13O]+;149.0236:[C8H5O3]+;189.059:[C11H11O3-2H]+ UHFFFAOYSA QZRBZICRAFMUAQ 104.03233826592538 81.0702_293.0;95.0851_526.1;109.1017_446.2;125.0965_379.6;149.0236_865.8;189.059_279.7 6 19 1299 1299_CNP0393314 0.0008022515653572135 0.9415535054329068 InChI=1S/C20H32O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-18(20(23)24)14-16(21)15-19(17)22/h14-15,21-22H,2-13H2,1H3,(H,23,24) 1672.0;1672.0;1672.0;1572.0;708.0;908.0 2 81.0702:[C]([C])[C][C][C][c];95.0851:[C]([C])[C][C][C][C][c];109.1017:[C]([C])[C][C][C][C][C][c];125.0965:[C]([C])[C][C][C][C][c][c][O];149.0236:[c]1[c]c(c([C])c([c]1)[O])C(=O)[O];189.059:[C]([C])[C][C]c1c([c][c][c]c1[O])C(=O)[O] 336.230059504 CNP0085953 C20H32O4 81.0702:[C6H10-H]+;95.0851:[C7H12-H]+;109.1017:[C8H14-H]+;125.0965:[C8H13O]+;149.0236:[C8H5O3]+;189.059:[C11H11O3-2H]+ UHFFFAOYSA ZQEUSILVHHMGIF 99.6515618291971 81.0702_293.0;95.0851_526.1;109.1017_446.2;125.0965_379.6;149.0236_865.8;189.059_279.7 6 19 1299 1299_CNP0085953 0.000637785270783525 0.8687781375062725 InChI=1S/C20H32O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-16(21)19-17(22)14-15-18(23)20(19)24/h4-5,18,22-23H,2-3,6-15H2,1H3 796.0;1060.0;796.0;796.0;796.0;908.0 2 81.0702:[C]([C])[C]=[C][C][C];89.0597:[C]([C][C][O])[C][O];95.0851:[C]([C])[C]=[C][C][C][C];109.1017:[C]([C])[C]=[C][C][C][C][C];125.0965:[C]([C])[C][C][C][C][C][C]=O;149.0236:[C]1[C][C]=C(C([C])=O)C([C]1[O])=O 336.230059504 CNP0353400 C20H32O4 81.0702:[C6H10-H]+;89.0597:[C4H7O2+H]+H+;95.0851:[C7H12-H]+;109.1017:[C8H14-H]+;125.0965:[C8H14O-H]+;149.0236:[C8H7O3-2H]+ UHFFFAOYSA RQLSBBXJAIBRHI 91.94920711994544 81.0702_293.0;89.0597_592.7;95.0851_526.1;109.1017_446.2;125.0965_379.6;149.0236_865.8 6 19 1299 1299_CNP0353400 0.0007973385892760427 0.7877628895016395 InChI=1S/C20H32O4/c1-16-12-10-8-6-4-2-3-5-7-9-11-13-17-14-18(21)15-19(22)20(17,23)24-16/h14-16,22-23H,2-13H2,1H3 1256.0;1492.0;1592.0;1256.0;1256.0;1256.0;1156.0 2 81.0702:[C]([C])[C][C][C][C];89.0597:[C]([C])([C])O[C][O];93.07:[C]([C])[C][C][C][C]=[C];95.0851:[C]([C])[C][C][C][C][C];109.1017:[C][C][C][C][C][C][C][C];125.0965:[C][C][C][C][C][C][C][C][O];149.0236:[C]([C])OC1([C]=[C]C([C]=[C]1)=O)[O] 336.230059504 CNP0123079 C20H32O4 81.0702:[C6H11-2H]+;89.0597:[C4H7O2+H]+H+;93.07:[C7H11-2H]+;95.0851:[C7H13-2H]+;109.1017:[C8H15-2H]+;125.0965:[C8H15O-2H]+;149.0236:[C8H6O3-H]+ UHFFFAOYSA HDXDCHDUWWJIFC 83.37476504197825 81.0702_293.0;89.0597_592.7;93.07_293.0;95.0851_526.1;109.1017_446.2;125.0965_379.6;149.0236_865.8 7 19 1299 1299_CNP0123079 0.0006985493539298654 0.7708125948143772 InChI=1S/C20H32O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-17(22)20-18(23)14-16(21)15-19(20)24/h14-15,21,23-24H,2-13H2,1H3 796.0;708.0;908.0 2 125.0965:[C]([C])[C][C][C][C][C][C]=O;149.0236:[c]1[c]c(c(C([C])=O)c([c]1)[O])[O];189.059:[C]([C])[C][C]C(c1c([c][c][c]c1[O])[O])=O 336.230059504 CNP0322425 C20H32O4 125.0965:[C8H14O-H]+;149.0236:[C8H5O3]+;189.059:[C11H11O3-2H]+ UHFFFAOYSA XGVCCWVHYGLCNH 81.58079015971789 125.0965_379.6;149.0236_865.8;189.059_279.7 3 19 1299 1299_CNP0322425 0.0005870569130272603 0.7320329097691525 InChI=1S/C20H32O4/c1-2-3-13-16-19(24-23)17-14-11-9-7-5-4-6-8-10-12-15-18-20(21)22/h4-5,8-11,14,17,19,23H,2-3,6-7,12-13,15-16,18H2,1H3,(H,21,22) 696.0;448.0;696.0;696.0;696.0;494.0 2 81.0702:[C]([C])=[C][C][C][C];89.0597:[C]([C])[C]C(=O)[O];93.07:[C](=[C])[C][C]=[C][C]=[C];95.0851:[C]=[C][C][C]=[C][C][C];109.1017:[C](=[C][C][C]=[C][C][C])[C];125.0965:[C]([C])[C][C][C][C]([C]=[C])[O] 336.230059504 CNP0193711 C20H32O4 81.0702:[C6H9]+;89.0597:[C4H7O2+H]+H+;93.07:[C7H8]+H+;95.0851:[C7H10]+H+;109.1017:[C8H12]+H+;125.0965:[C8H13O]+ UHFFFAOYSA BFWYTORDSFIVKP 77.47644966318477 81.0702_293.0;89.0597_592.7;93.07_293.0;95.0851_526.1;109.1017_446.2;125.0965_379.6 6 19 1299 1299_CNP0193711 0.0006895508097380922 0.7162040949924455 InChI=1S/C20H32O4/c1-2-18(21)19(22)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-20(23)24/h3,5-6,8-9,11-12,14,18-19,21-22H,2,4,7,10,13,15-17H2,1H3,(H,23,24) 696.0;348.0;796.0;696.0;696.0;696.0 2 81.0702:[C]([C])=[C][C][C]=[C];89.0597:[C]([C])[C]([C][O])[O];93.07:[C]([C])=[C][C][C]=[C][C];95.0851:[C]([C])=[C][C][C]=[C][C];109.1017:[C][C]=[C][C][C]=[C][C][C];125.0965:[C]([C])=[C][C][C]=[C][C][C][O] 336.23005950399994 CNP0227860 C20H32O4 81.0702:[C6H8]+H+;89.0597:[C4H9O2]+;93.07:[C7H10-H]+;95.0851:[C7H10]+H+;109.1017:[C8H12]+H+;125.0965:[C8H12O]+H+ UHFFFAOYSA XYDVGNAQQFWZEF 75.80116928315083 81.0702_293.0;89.0597_592.7;93.07_293.0;95.0851_526.1;109.1017_446.2;125.0965_379.6 6 19 1299 1299_CNP0227860 0.0007212587606137374 0.7036095099995293 InChI=1S/C20H32O4/c21-18-13-11-9-7-5-3-1-2-4-6-8-10-12-15-19(22)16-14-17-20(23)24/h2-5,8,10,12,15,19,21-22H,1,6-7,9,11,13-14,16-18H2,(H,23,24) 696.0;448.0;696.0;696.0;696.0;696.0 2 81.0702:[C](=[C])[C][C][C][C];89.0597:[C][C][C]C(=O)[O];93.07:[C](=[C])[C][C]=[C][C]=[C];95.0851:[C]([C])=[C][C][C][C][C];109.1017:[C]([C][C]=[C][C][C][C])=[C];125.0965:[C]([C])=[C][C]=[C][C]([C][C])[O] 336.23005950399994 CNP0082161 C20H32O4 81.0702:[C6H9]+;89.0597:[C4H7O2+H]+H+;93.07:[C7H8]+H+;95.0851:[C7H11]+;109.1017:[C8H12]+H+;125.0965:[C8H12O]+H+ UHFFFAOYSA IWYJGYZCHKEPCK 74.46819132927702 81.0702_293.0;89.0597_592.7;93.07_293.0;95.0851_526.1;109.1017_446.2;125.0965_379.6 6 19 1299 1299_CNP0082161 0.0007423463462254154 0.7036095099995293 InChI=1S/C20H32O4/c21-18-14-10-6-4-2-1-3-5-7-11-15-19(22)16-12-8-9-13-17-20(23)24/h1-2,5,7-8,11-12,15,19,21-22H,3-4,6,9-10,13-14,16-18H2,(H,23,24) 696.0;448.0;696.0;696.0;696.0;696.0 2 81.0702:[C](=[C])[C][C][C][C];89.0597:[C]([C])[C]C(=O)[O];93.07:[C]=[C][C][C]=[C][C]=[C];95.0851:[C](=[C][C])[C][C][C][C];109.1017:[C](=[C][C][C]=[C])[C][C][C];125.0965:[C]([C]=[C][C][C]([C]=[C])[O])[C] 336.23005950399994 CNP0192404 C20H32O4 81.0702:[C6H9]+;89.0597:[C4H7O2+H]+H+;93.07:[C7H8]+H+;95.0851:[C7H11]+;109.1017:[C8H12]+H+;125.0965:[C8H12O]+H+ UHFFFAOYSA AEHUQHOABRTKBQ 74.46819132927702 81.0702_293.0;89.0597_592.7;93.07_293.0;95.0851_526.1;109.1017_446.2;125.0965_379.6 6 19 1299 1299_CNP0192404 0.0006963817057300137 0.7024968296920774 InChI=1S/C20H32O4/c21-18-14-10-6-5-8-12-16-19(22)15-11-7-3-1-2-4-9-13-17-20(23)24/h2-4,7-8,11-12,15,19,21-22H,1,5-6,9-10,13-14,16-18H2,(H,23,24) 696.0;448.0;696.0;696.0;708.0;696.0 2 81.0702:[C]([C])=[C][C][C][C];89.0597:[C]([C])[C]C(=O)[O];93.07:[C]([C][C]=[C][C]=[C])=[C];95.0851:[C]([C][C]=[C])=[C][C][C];109.1017:[C]([C][C]=[C][C])[C][C][C];125.0965:[C][C][C]=[C][C][C]([C]=[C])[O] 336.23005950399994 CNP0103897 C20H32O4 81.0702:[C6H9]+;89.0597:[C4H7O2+H]+H+;93.07:[C7H8]+H+;95.0851:[C7H10]+H+;109.1017:[C8H12]+H+;125.0965:[C8H12O]+H+ UHFFFAOYSA NUPDGIJXOAHJRW 74.35042815404123 81.0702_293.0;89.0597_592.7;93.07_293.0;95.0851_526.1;109.1017_446.2;125.0965_379.6 6 19 1299 1299_CNP0103897 0.0006960113514787308 0.7024968296920774 InChI=1S/C20H32O4/c1-18(21)14-10-8-9-12-16-19(22)15-11-6-4-2-3-5-7-13-17-20(23)24/h3-6,9,11-12,15,18-19,21-22H,2,7-8,10,13-14,16-17H2,1H3,(H,23,24) 696.0;448.0;696.0;696.0;708.0;696.0 2 81.0702:[C]([C])=[C][C][C][C];89.0597:[C]([C])[C]C(=O)[O];93.07:[C]([C][C]=[C][C]=[C])=[C];95.0851:[C]([C][C]=[C])=[C][C][C];109.1017:[C]([C][C][C][C][C])=[C][C];125.0965:[C]([C][C])=[C][C][C]([C]=[C])[O] 336.23005950399994 CNP0141812 C20H32O4 81.0702:[C6H9]+;89.0597:[C4H7O2+H]+H+;93.07:[C7H8]+H+;95.0851:[C7H10]+H+;109.1017:[C8H12]+H+;125.0965:[C8H12O]+H+ UHFFFAOYSA PEFWBBUDWGQYCT 74.35042815404123 81.0702_293.0;89.0597_592.7;93.07_293.0;95.0851_526.1;109.1017_446.2;125.0965_379.6 6 19 1299 1299_CNP0141812 0.0006783064494265202 0.6986576095828534 InChI=1S/C20H32O4/c1-2-3-4-5-6-7-9-13-18(21)14-10-8-11-15-19(22)16-12-17-20(23)24/h6-11,13,15,18-19,21-22H,2-5,12,14,16-17H2,1H3,(H,23,24) 696.0;448.0;796.0;696.0;696.0;696.0 2 81.0702:[C]([C])[C]=[C][C]=[C];89.0597:[C][C][C]C(=O)[O];93.07:[C]([C])[C][C]=[C][C]=[C];95.0851:[C]([C])[C][C]=[C][C]=[C];109.1017:[C]([C])[C][C][C]=[C][C]=[C];125.0965:[C]([C])[C][C]=[C][C]=[C][C][O] 336.230059504 CNP0082152 C20H32O4 81.0702:[C6H8]+H+;89.0597:[C4H7O2+H]+H+;93.07:[C7H10-H]+;95.0851:[C7H10]+H+;109.1017:[C8H12]+H+;125.0965:[C8H12O]+H+ UHFFFAOYSA GVBURXXHWSCJSI 73.94409513325944 81.0702_293.0;89.0597_592.7;93.07_293.0;95.0851_526.1;109.1017_446.2;125.0965_379.6 6 19 1299 1299_CNP0082152 0.0007358709320348198 0.6986576095828534 InChI=1S/C20H32O4/c1-2-3-12-15-18(21)19(22)16-13-10-8-6-4-5-7-9-11-14-17-20(23)24/h3-4,6-7,9-10,12-13,18-19,21-22H,2,5,8,11,14-17H2,1H3,(H,23,24) 696.0;448.0;796.0;696.0;696.0;696.0 2 81.0702:[C]([C])=[C][C][C][C];89.0597:[C]([C])[C]C(=O)[O];93.07:[C][C]=[C][C][C]=[C][C];95.0851:[C][C]=[C][C][C]=[C][C];109.1017:[C]([C]=[C][C])[C]=[C][C][C];125.0965:[C][C]=[C][C][C]=[C][C][C][O] 336.230059504 CNP0084942 C20H32O4 81.0702:[C6H9]+;89.0597:[C4H7O2+H]+H+;93.07:[C7H10-H]+;95.0851:[C7H10]+H+;109.1017:[C8H12]+H+;125.0965:[C8H12O]+H+ UHFFFAOYSA BLWCDFIELVFRJY 73.94409513325944 81.0702_293.0;89.0597_592.7;93.07_293.0;95.0851_526.1;109.1017_446.2;125.0965_379.6 6 19 1299 1299_CNP0084942 0.0007080702010461723 0.6986576095828534 InChI=1S/C20H32O4/c1-2-3-9-13-18-19(24-18)16-15-17(21)12-10-7-5-4-6-8-11-14-20(22)23/h4,6-7,10,15-19,21H,2-3,5,8-9,11-14H2,1H3,(H,22,23) 696.0;448.0;796.0;696.0;696.0;696.0 2 81.0702:[C][C]=[C][C][C][C];89.0597:[C]([C])[C]C(=O)[O];93.07:[C]([C]=[C][C])[C]=[C][C];95.0851:[C]([C]=[C][C])[C]=[C][C];109.1017:[C]([C]=[C][C][C])[C]=[C][C];125.0965:[C]([C])[C][C][C]1[C]([C]=[C])O1 336.230059504 CNP0085406 C20H32O4 81.0702:[C6H9]+;89.0597:[C4H7O2+H]+H+;93.07:[C7H10-H]+;95.0851:[C7H10]+H+;109.1017:[C8H12]+H+;125.0965:[C8H12O]+H+ UHFFFAOYSA WLMZMBKVRPUYIG 73.94409513325944 81.0702_293.0;89.0597_592.7;93.07_293.0;95.0851_526.1;109.1017_446.2;125.0965_379.6 6 19 1299 1299_CNP0085406 0.0007840039417673614 0.6973566268930992 InChI=1S/C20H32O4/c1-2-3-11-15-18-20(24-18)17(21)14-12-9-7-5-4-6-8-10-13-16-19(22)23/h5-8,12,14,17-18,20-21H,2-4,9-11,13,15-16H2,1H3,(H,22,23) 696.0;448.0;796.0;696.0;696.0;708.0 2 81.0702:[C]([C])=[C][C][C][C];89.0597:[C]([C])[C]C(=O)[O];93.07:[C]([C][C]=[C][C][C])=[C];95.0851:[C]([C][C]=[C][C][C])=[C];109.1017:[C]([C][C]=[C][C][C])=[C][C];125.0965:[C]([C])[C][C][C][C]1[C]([C])O1 336.230059504 CNP0137800 C20H32O4 81.0702:[C6H9]+;89.0597:[C4H7O2+H]+H+;93.07:[C7H10-H]+;95.0851:[C7H10]+H+;109.1017:[C8H12]+H+;125.0965:[C8H13O]+ UHFFFAOYSA FMRVHRPEVIVXKX 73.80640252609618 81.0702_293.0;89.0597_592.7;93.07_293.0;95.0851_526.1;109.1017_446.2;125.0965_379.6 6 19 1299 1299_CNP0137800 0.0008171755906722173 0.6973566268930992 InChI=1S/C20H32O4/c1-2-3-11-14-17(21)20-18(24-20)15-12-9-7-5-4-6-8-10-13-16-19(22)23/h5-8,12,15,17-18,20-21H,2-4,9-11,13-14,16H2,1H3,(H,22,23) 696.0;448.0;796.0;696.0;696.0;708.0 2 81.0702:[C]([C])=[C][C][C][C];89.0597:[C]([C])[C]C(=O)[O];93.07:[C]([C][C]=[C][C][C])=[C];95.0851:[C]([C][C]=[C][C][C])=[C];109.1017:[C]([C][C]=[C][C][C])=[C][C];125.0965:[C]([C])[C][C][C][C][C]1[C]O1 336.230059504 CNP0424964 C20H32O4 81.0702:[C6H9]+;89.0597:[C4H7O2+H]+H+;93.07:[C7H10-H]+;95.0851:[C7H10]+H+;109.1017:[C8H12]+H+;125.0965:[C8H13O]+ UHFFFAOYSA KNJWDUHQLSDUOA 73.80640252609618 81.0702_293.0;89.0597_592.7;93.07_293.0;95.0851_526.1;109.1017_446.2;125.0965_379.6 6 19 1299 1299_CNP0424964 0.0007585599734594582 0.6952212538681075 InChI=1S/C20H32O4/c1-2-3-8-13-18(21)15-10-7-11-16-19(22)14-9-5-4-6-12-17-20(23)24/h4-5,7,9-11,14-15,18-19,21-22H,2-3,6,8,12-13,16-17H2,1H3,(H,23,24) 696.0;448.0;696.0;796.0;708.0;696.0 2 81.0702:[C](=[C][C][C])[C]=[C];89.0597:[C]([C])[C]C(=O)[O];93.07:[C](=[C][C][C][C])[C]=[C];95.0851:[C](=[C][C][C][C])[C]=[C];109.1017:[C]([C])[C][C][C][C][C]=[C];125.0965:[C]([C])[C][C]([C]=[C][C]=[C])[O] 336.230059504 CNP0329562 C20H32O4 81.0702:[C6H8]+H+;89.0597:[C4H7O2+H]+H+;93.07:[C7H9]+;95.0851:[C7H9+H]+H+;109.1017:[C8H13]+;125.0965:[C8H12O]+H+ UHFFFAOYSA VBQUXWAGWFCNLJ 73.58040022691668 81.0702_293.0;89.0597_592.7;93.07_293.0;95.0851_526.1;109.1017_446.2;125.0965_379.6 6 19 1299 1299_CNP0329562 0.0007321312258978798 0.6901551892893135 InChI=1S/C20H32O4/c1-2-3-4-5-9-12-15-18-20(24-18)17(21)14-11-8-6-7-10-13-16-19(22)23/h6-7,9,11-12,14,17-18,20-21H,2-5,8,10,13,15-16H2,1H3,(H,22,23) 696.0;448.0;796.0;696.0;796.0;696.0 2 81.0702:[C](=[C][C])[C][C][C];89.0597:[C]([C])[C]C(=O)[O];93.07:[C](=[C][C][C]=[C])[C][C];95.0851:[C](=[C][C][C]=[C])[C][C];109.1017:[C](=[C][C][C]=[C])[C][C][C];125.0965:[C]([C])[C][C]=[C][C][C]1[C]O1 336.230059504 CNP0359852 C20H32O4 81.0702:[C6H9]+;89.0597:[C4H7O2+H]+H+;93.07:[C7H10-H]+;95.0851:[C7H10]+H+;109.1017:[C8H11+H]+H+;125.0965:[C8H12O]+H+ UHFFFAOYSA DWNBPRRXEVJMPO 73.04422119440139 81.0702_293.0;89.0597_592.7;93.07_293.0;95.0851_526.1;109.1017_446.2;125.0965_379.6 6 19 1299 1299_CNP0359852 0.0006964669545713648 0.6860465772716665 InChI=1S/C20H32O4/c1-15(9-6-10-17-13-19(22)24-14-17)7-5-8-16(2)11-12-18(21)20(3,4)23/h8-9,13,18,21,23H,5-7,10-12,14H2,1-4H3 796.0;348.0;1044.0;796.0;696.0;796.0 2 81.0702:[C]([C][C])=C([C])[C];89.0597:C([C])([C])([C][O])[O];93.07:[C]([C][C][C]=[C])=[C][C];95.0851:[C]([C])C([C])=[C][C][C];109.1017:[C]([C][C]=[C][C])C([C])=[C];125.0965:[C][C][C]=C([C])[C][C][C][O] 336.23005950399994 CNP0284942 C20H32O4 81.0702:[C6H10-H]+;89.0597:[C4H9O2]+;93.07:[C7H9]+;95.0851:[C7H12-H]+;109.1017:[C8H12]+H+;125.0965:[C8H14O-H]+ UHFFFAOYSA QHQVIZDBKVYMNF 72.60937643821254 81.0702_293.0;89.0597_592.7;93.07_293.0;95.0851_526.1;109.1017_446.2;125.0965_379.6 6 19 1299 1299_CNP0284942 0.0008079562752220623 0.6854102584405213 InChI=1S/C20H32O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18(21)19(22)16-14-17-20(23)24/h6-7,9-13,15,18-19,21-22H,2-5,8,14,16-17H2,1H3,(H,23,24) 696.0;448.0;696.0;696.0;696.0;896.0 2 81.0702:[C]([C])=[C][C][C]=[C];89.0597:[C][C][C]C(=O)[O];93.07:[C](=[C])[C][C]=[C][C]=[C];95.0851:[C]([C])[C]=[C][C][C]=[C];109.1017:[C]([C])[C][C]=[C][C][C]=[C];125.0965:[C]([C])=[C][C]=[C][C]=[C][C][O] 336.230059504 CNP0083399 C20H32O4 81.0702:[C6H8]+H+;89.0597:[C4H7O2+H]+H+;93.07:[C7H8]+H+;95.0851:[C7H10]+H+;109.1017:[C8H12]+H+;125.0965:[C8H10O+2H]+H+ UHFFFAOYSA UVZBUUTTYHTDRR 72.54203011643787 81.0702_293.0;89.0597_592.7;93.07_293.0;95.0851_526.1;109.1017_446.2;125.0965_379.6 6 19 1299 1299_CNP0083399 0.0007337384919068583 0.6853387474000667 InChI=1S/C20H32O4/c1-17(6-3-8-18(2)14-22)7-4-9-19(15-23)10-5-11-20(16-24)12-13-21/h7-8,10,12,14,21,23-24H,3-6,9,11,13,15-16H2,1-2H3 796.0;448.0;1160.0;796.0;696.0;612.0 2 81.0702:[C]([C][C])=C([C])[C];89.0597:[C]([C]=[C][C][O])[O];93.07:[C]([C][C])C([C])=[C][C];95.0851:[C]([C])C([C])=[C][C][C];109.1017:[C]([C][C]=[C][C])C([C])=[C];125.0965:[C]([C][C]=C([C])[C]=O)[C][C] 336.23005950399994 CNP0381609 C20H32O4 81.0702:[C6H10-H]+;89.0597:[C4H7O2+H]+H+;93.07:[C7H11-2H]+;95.0851:[C7H12-H]+;109.1017:[C8H12]+H+;125.0965:[C8H12O]+H+ UHFFFAOYSA VNFLLBXVRXBFBT 72.53446157484336 81.0702_293.0;89.0597_592.7;93.07_293.0;95.0851_526.1;109.1017_446.2;125.0965_379.6 6 19 1299 1299_CNP0381609 0.0006411007927215047 0.6842975781330696 InChI=1S/C20H32O4/c1-2-3-4-9-12-15-18(21)19(22)16-13-10-7-5-6-8-11-14-17-20(23)24/h6-8,10,12-13,15-16,18-19,21-22H,2-5,9,11,14,17H2,1H3,(H,23,24) 696.0;448.0;696.0;696.0;708.0;896.0 2 81.0702:[C]([C])=[C][C][C][C];89.0597:[C]([C])[C]C(=O)[O];93.07:[C]([C][C]=[C][C]=[C])=[C];95.0851:[C]([C][C]=[C])=[C][C][C];109.1017:[C]([C])[C][C][C][C]=[C][C];125.0965:[C]([C][C]=[C][C]=[C][C][O])=[C] 336.230059504 CNP0327825 C20H32O4 81.0702:[C6H9]+;89.0597:[C4H7O2+H]+H+;93.07:[C7H8]+H+;95.0851:[C7H10]+H+;109.1017:[C8H12]+H+;125.0965:[C8H10O+2H]+H+ UHFFFAOYSA CGXPEDOFBFGHJH 72.42426694120209 81.0702_293.0;89.0597_592.7;93.07_293.0;95.0851_526.1;109.1017_446.2;125.0965_379.6 6 19 1299 1299_CNP0327825 0.0006635024452798201 0.6804583580238456 InChI=1S/C20H32O4/c1-2-3-4-5-6-7-8-9-10-12-18(21)16-15-17(16)19(22)13-11-14-20(23)24/h6-7,10,12,16-17,19,22H,2-5,8-9,11,13-15H2,1H3,(H,23,24) 696.0;448.0;796.0;696.0;696.0;896.0 2 81.0702:[C](=[C])[C][C][C]=[C];89.0597:[C][C][C]C(=O)[O];93.07:[C]([C])=[C][C][C][C]=[C];95.0851:[C]([C])=[C][C][C][C]=[C];109.1017:[C]([C])[C]=[C][C][C][C]=[C];125.0965:[C]([C])=[C][C][C][C]=[C][C]=O 336.230059504 CNP0032766 C20H32O4 81.0702:[C6H8]+H+;89.0597:[C4H7O2+H]+H+;93.07:[C7H10-H]+;95.0851:[C7H10]+H+;109.1017:[C8H12]+H+;125.0965:[C8H10O+2H]+H+ UHFFFAOYSA LZHCVTGZPNITIU 72.0179339204203 81.0702_293.0;89.0597_592.7;93.07_293.0;95.0851_526.1;109.1017_446.2;125.0965_379.6 6 19 1299 1299_CNP0032766 0.0008240809620193129 0.6804583580238456 InChI=1S/C20H32O4/c1-2-3-9-12-17(21)15-16-19-18(24-19)13-10-7-5-4-6-8-11-14-20(22)23/h4,6-7,10,15-19,21H,2-3,5,8-9,11-14H2,1H3,(H,22,23) 696.0;448.0;796.0;696.0;696.0;896.0 2 81.0702:[C][C]=[C][C][C][C];89.0597:[C]([C])[C]C(=O)[O];93.07:[C]([C]=[C][C])[C]=[C][C];95.0851:[C]([C]=[C][C])[C]=[C][C];109.1017:[C]([C]=[C][C][C])[C]=[C][C];125.0965:[C]([C])=[C][C][C]1[C]([C]=[C])O1 336.230059504 CNP0153431 C20H32O4 81.0702:[C6H9]+;89.0597:[C4H7O2+H]+H+;93.07:[C7H10-H]+;95.0851:[C7H10]+H+;109.1017:[C8H12]+H+;125.0965:[C8H10O+2H]+H+ UHFFFAOYSA GELFSVXLSDZDHE 72.0179339204203 81.0702_293.0;89.0597_592.7;93.07_293.0;95.0851_526.1;109.1017_446.2;125.0965_379.6 6 19 1299 1299_CNP0153431 0.0007132546000696861 0.6804583580238456 InChI=1S/C20H32O4/c1-2-3-4-5-6-7-8-9-12-15-18-20(24-18)17(21)14-11-10-13-16-19(22)23/h6-7,9,11-12,14,17-18,20-21H,2-5,8,10,13,15-16H2,1H3,(H,22,23) 696.0;448.0;796.0;696.0;696.0;896.0 2 81.0702:[C]([C])=[C][C][C]=[C];89.0597:[C]([C])[C]C(=O)[O];93.07:[C]([C])[C]=[C][C][C]=[C];95.0851:[C]([C])[C]=[C][C][C]=[C];109.1017:[C]([C])[C][C]=[C][C][C]=[C];125.0965:[C](=[C])[C][C]=[C][C][C]1[C]O1 336.230059504 CNP0417764 C20H32O4 81.0702:[C6H8]+H+;89.0597:[C4H7O2+H]+H+;93.07:[C7H10-H]+;95.0851:[C7H10]+H+;109.1017:[C8H12]+H+;125.0965:[C8H10O+2H]+H+ UHFFFAOYSA BTADBLVCZDLXJK 72.0179339204203 81.0702_293.0;89.0597_592.7;93.07_293.0;95.0851_526.1;109.1017_446.2;125.0965_379.6 6 19 1299 1299_CNP0417764 0.000703481457499915 0.6769078381469814 InChI=1S/C20H32O4/c1-2-3-12-15-18(21)19(22)16-13-10-8-6-4-5-7-9-11-14-17-20(23)24/h4,6-10,13,16,18-19,21-22H,2-3,5,11-12,14-15,17H2,1H3,(H,23,24) 696.0;448.0;696.0;696.0;796.0;896.0 2 81.0702:[C]([C])=[C][C][C][C];89.0597:[C]([C])[C]C(=O)[O];93.07:[C][C]=[C][C]=[C][C]=[C];95.0851:[C]([C]=[C])[C]=[C][C][C];109.1017:[C]([C]=[C])[C]=[C][C][C][C];125.0965:[C][C]=[C][C]=[C][C]=[C][C][O] 336.230059504 CNP0112105 C20H32O4 81.0702:[C6H9]+;89.0597:[C4H7O2+H]+H+;93.07:[C7H8]+H+;95.0851:[C7H10]+H+;109.1017:[C8H11+H]+H+;125.0965:[C8H10O+2H]+H+ UHFFFAOYSA RFCYXKNVYQOCTM 71.64215617757982 81.0702_293.0;89.0597_592.7;93.07_293.0;95.0851_526.1;109.1017_446.2;125.0965_379.6 6 19 1299 1299_CNP0112105 0.0007107436768200032 0.6717173256113843 InChI=1S/C20H32O4/c1-15(8-6-9-16(2)14-18(21)22)10-7-12-20(5)13-11-17(24-20)19(3,4)23/h7-8,12,14,17,23H,6,9-11,13H2,1-5H3,(H,21,22) 696.0;708.0;796.0;696.0;696.0;696.0 2 81.0702:[C]([C]=[C])C([C])=[C];89.0597:C([C])([C])([C][O])[O];93.07:[C]([C])=C([C])[C][C]=[C];95.0851:[C]([C])=C([C])[C][C]=[C];109.1017:[C]([C][C])=C([C])[C][C]=[C];125.0965:[C][C]=[C]C1([C])[C][C][C]O1 336.230059504 CNP0389714 C20H32O4 81.0702:[C6H8]+H+;89.0597:[C4H8O2]+H+;93.07:[C7H10-H]+;95.0851:[C7H10]+H+;109.1017:[C8H12]+H+;125.0965:[C8H12O]+H+ UHFFFAOYSA GNUKGZCDYOYXSD 71.09280589861882 81.0702_293.0;89.0597_592.7;93.07_293.0;95.0851_526.1;109.1017_446.2;125.0965_379.6 6 19 1299 1299_CNP0389714 0.0006666269404462664 0.6673332706396722 InChI=1S/C20H32O4/c1-2-3-4-5-6-7-8-10-13-16-19(24-23)17-14-11-9-12-15-18-20(21)22/h6-7,9-11,13-14,17,19,23H,2-5,8,12,15-16,18H2,1H3,(H,21,22) 696.0;448.0;696.0;696.0;696.0;1191.0 2 81.0702:[C]([C])=[C][C][C]=[C];89.0597:[C]([C])[C]C(=O)[O];93.07:[C](=[C][C][C][C])[C]=[C];95.0851:[C]([C])[C]=[C][C][C]=[C];109.1017:[C]([C])[C][C]=[C][C][C]=[C];125.0965:[C](=[C][C][C][C][C][O])[C]=[C] 336.230059504 CNP0083469 C20H32O4 81.0702:[C6H8]+H+;89.0597:[C4H7O2+H]+H+;93.07:[C7H9]+;95.0851:[C7H10]+H+;109.1017:[C8H12]+H+;125.0965:[C8H11O+H]+H+ UHFFFAOYSA LIYCOTUUWOESJK 70.62880898016935 81.0702_293.0;89.0597_592.7;93.07_293.0;95.0851_526.1;109.1017_446.2;125.0965_379.6 6 19 1299 1299_CNP0083469 0.0006311248239483257 0.6633396220213265 InChI=1S/C20H32O4/c1-2-3-4-5-7-10-13-16-19(24-23)17-14-11-8-6-9-12-15-18-20(21)22/h6-7,9-11,13-14,16,19,23H,2-5,8,12,15,17-18H2,1H3,(H,21,22) 696.0;448.0;796.0;696.0;696.0;1172.0 2 81.0702:[C]([C])[C]=[C][C]=[C];89.0597:[C]([C])[C]C(=O)[O];93.07:[C]([C])[C][C]=[C][C]=[C];95.0851:[C]([C])[C][C]=[C][C]=[C];109.1017:[C]([C])[C][C][C]=[C][C]=[C];125.0965:[C]([C]=[C][C][C][C][C]=O)[C] 336.230059504 CNP0346654 C20H32O4 81.0702:[C6H8]+H+;89.0597:[C4H7O2+H]+H+;93.07:[C7H10-H]+;95.0851:[C7H10]+H+;109.1017:[C8H12]+H+;125.0965:[C8H10O+2H]+H+ UHFFFAOYSA PCGWZQXAGFGRTQ 70.20613164965249 81.0702_293.0;89.0597_592.7;93.07_293.0;95.0851_526.1;109.1017_446.2;125.0965_379.6 6 19 1299 1299_CNP0346654 0.000629795542991316 0.6626815882143111 InChI=1S/C20H32O4/c1-14(2)16-8-11-19(4)12-10-17(23-24-19)15(3)6-7-18(21)20(5,22)13-9-16/h8,11,17-18,21-22H,3,6-7,9-10,12-13H2,1-2,4-5H3 696.0;696.0;796.0;696.0;696.0;796.0 2 81.0702:[C]=[C][C]=C([C])[C];89.0597:[C]([C])([C]([C])[O])[O];93.07:[C]=[C]C([C])=C([C])[C];95.0851:[C]=[C]C([C])=C([C])[C];109.1017:[C]=[C]C([C][C])=C([C])[C];125.0965:[C]([C][C]=C([C])[C])[C]([C])[O] 336.230059504 CNP0430628 C20H32O4 81.0702:[C6H8]+H+;89.0597:[C4H8O2]+H+;93.07:[C7H10-H]+;95.0851:[C7H10]+H+;109.1017:[C8H12]+H+;125.0965:[C8H14O-H]+ UHFFFAOYSA KBQFIKUPYYZZMY 70.13648707159388 81.0702_293.0;89.0597_592.7;93.07_293.0;95.0851_526.1;109.1017_446.2;125.0965_379.6 6 19 1299 1299_CNP0430628 0.0005924473316522338 0.6519706542523988 InChI=1S/C20H32O4/c1-2-3-4-5-6-10-13-18-19(24-18)16-15-17(21)12-9-7-8-11-14-20(22)23/h6-7,9-10,15-19,21H,2-5,8,11-14H2,1H3,(H,22,23) 696.0;448.0;1256.0;796.0;1056.0;696.0 2 81.0702:[C]([C]=[C][C])[C][C];89.0597:[C]([C])[C]C(=O)[O];93.07:[C]([C])[C][C]=[C][C][C];95.0851:[C]([C])[C][C][C]=[C][C];109.1017:[C]([C])[C][C][C]=[C][C][C];125.0965:[C]([C])[C][C]=[C][C][C]1[C]O1 336.230059504 CNP0082842 C20H32O4 81.0702:[C6H9]+;89.0597:[C4H7O2+H]+H+;93.07:[C7H11-2H]+;95.0851:[C7H12-H]+;109.1017:[C8H13]+;125.0965:[C8H12O]+H+ UHFFFAOYSA SGTUOBURCVMACZ 69.00286981904782 81.0702_293.0;89.0597_592.7;93.07_293.0;95.0851_526.1;109.1017_446.2;125.0965_379.6 6 19 1299 1299_CNP0082842 0.0006717078383802898 0.6467848418260856 InChI=1S/C20H32O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h4,7,12,14,16-18,21H,2-3,5-6,8-11,13,15H2,1H3,(H,23,24) 696.0;448.0;1144.0;1044.0;708.0;896.0 2 81.0702:[C]([C]=[C][C])[C][C];89.0597:[C]([C])[C]C(=O)[O];93.07:[C]([C]=[C][C][C])[C][C];95.0851:[C]([C]=[C][C][C])[C][C];109.1017:[C]([C])[C][C][C][C][C]=[C];125.0965:[C](=[C])[C][C]1[C][C][C]C1=O 336.230059504 CNP0161178 C20H32O4 81.0702:[C6H9]+;89.0597:[C4H7O2+H]+H+;93.07:[C7H10-H]+;95.0851:[C7H10]+H+;109.1017:[C8H13]+;125.0965:[C8H10O+2H]+H+ UHFFFAOYSA CTHZICXYLKQMKI 68.45401698736752 81.0702_293.0;89.0597_592.7;93.07_293.0;95.0851_526.1;109.1017_446.2;125.0965_379.6 6 19 1299 1299_CNP0161178 0.0008107491172695677 0.6445349499566487 InChI=1S/C20H32O4/c1-15-7-5-8-16(2)13-19(22)18(17(3)14-21)10-12-20(4,24-23)11-6-9-15/h6-7,11,13,18-19,21-23H,3,5,8-10,12,14H2,1-2,4H3 696.0;696.0;796.0;696.0;696.0;1042.0 2 81.0702:[C]([C]=[C])C([C])=[C];89.0597:[C]([C])[C]([C])O[O];93.07:[C]([C])=C([C])[C][C]=[C];95.0851:[C]([C])=C([C])[C][C]=[C];109.1017:[C]([C][C]C([C])=[C])=[C][C];125.0965:[C]([C]=[C][C]([C])[O])C([C])=[C] 336.230059504 CNP0170154 C20H32O4 81.0702:[C6H8]+H+;89.0597:[C4H8O2]+H+;93.07:[C7H10-H]+;95.0851:[C7H10]+H+;109.1017:[C8H12]+H+;125.0965:[C8H10O+2H]+H+ UHFFFAOYSA HGPWGHBBMMTDTA 68.21589431303994 81.0702_293.0;89.0597_592.7;93.07_293.0;95.0851_526.1;109.1017_446.2;125.0965_379.6 6 19 1299 1299_CNP0170154 0.0006134616429976982 0.6400541740181193 InChI=1S/C20H32O4/c1-2-3-6-10-18(21)13-12-17-15-19(22)14-16(17)9-7-4-5-8-11-20(23)24/h12-14,17-18,21H,2-11,15H2,1H3,(H,23,24) 808.0;448.0;1244.0;1044.0;708.0;896.0 2 81.0702:[C]([C])[C][C][C][C];89.0597:[C]([C])[C]C(=O)[O];93.07:[C]([C][C][C][C]=[C])[C];95.0851:[C]([C][C][C][C]=[C])[C];109.1017:[C]([C])[C][C][C][C][C]=[C];125.0965:[C]([C])[C]C1=[C]C([C][C]1)=O 336.230059504 CNP0212492 C20H32O4 81.0702:[C6H10-H]+;89.0597:[C4H7O2+H]+H+;93.07:[C7H11-2H]+;95.0851:[C7H11]+;109.1017:[C8H13]+;125.0965:[C8H10O+2H]+H+ UHFFFAOYSA VJLFMTYQUQTBEA 67.74166070028753 81.0702_293.0;89.0597_592.7;93.07_293.0;95.0851_526.1;109.1017_446.2;125.0965_379.6 6 19 1299 1299_CNP0212492 0.0007440602793487801 0.6335078571725948 InChI=1S/C20H32O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h12,14,17,21H,2-11,13,15H2,1H3,(H,23,24) 808.0;448.0;1508.0;1072.0;708.0;896.0 2 81.0702:[C]([C])[C][C][C][C];89.0597:[C]([C])[C]C(=O)[O];93.07:[C]([C][C][C][C])[C][C];95.0851:[C]([C])[C][C][C][C][C];109.1017:[C]([C])[C][C][C][C][C]=[C];125.0965:[C]([C])[C]C1=[C][C][C]C1=O 336.230059504 CNP0241053 C20H32O4 81.0702:[C6H10-H]+;89.0597:[C4H7O2+H]+H+;93.07:[C7H11-2H]+;95.0851:[C7H12-H]+;109.1017:[C8H13]+;125.0965:[C8H10O+2H]+H+ UHFFFAOYSA YBHMPNRDOVPQIN 67.04881563718581 81.0702_293.0;89.0597_592.7;93.07_293.0;95.0851_526.1;109.1017_446.2;125.0965_379.6 6 19 1299 1299_CNP0241053 0.0007195369548845885 0.6310544190146998 InChI=1S/C20H32O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h4,7,16,18H,2-3,5-6,8-15H2,1H3,(H,23,24) 696.0;448.0;1144.0;1044.0;1291.0;696.0 2 81.0702:[C]([C]=[C][C])[C][C];89.0597:[C]([C])[C]C(=O)[O];93.07:[C]([C]=[C][C][C])[C][C];95.0851:[C]([C]=[C][C][C])[C][C];109.1017:[C]([C])[C][C][C][C][C][C];125.0965:[C][C][C]1[C][C]C([C]1[C])=O 336.230059504 CNP0317460 C20H32O4 81.0702:[C6H9]+;89.0597:[C4H7O2+H]+H+;93.07:[C7H10-H]+;95.0851:[C7H10]+H+;109.1017:[C8H15-2H]+;125.0965:[C8H12O]+H+ UHFFFAOYSA PCNTYYZBVYGRNZ 66.78915015575025 81.0702_293.0;89.0597_592.7;93.07_293.0;95.0851_526.1;109.1017_446.2;125.0965_379.6 6 19 1299 1299_CNP0317460 0.0008627218488947869 0.629084692535201 InChI=1S/C20H32O4/c1-14-5-4-6-17-19(14,2)11-8-16(18(23)24)20(17,3)10-7-15(13-22)9-12-21/h5,9,16-17,21-22H,4,6-8,10-13H2,1-3H3,(H,23,24) 1044.0;448.0;1044.0;1044.0;696.0;1056.0 2 81.0702:[C]([C][C][C])=[C][C];89.0597:[C]([C]=[C][C][O])[O];93.07:[C]=1[C][C][C][C]([C])[C]1;95.0851:[C]([C])=C([C])[C]([C])[C];109.1017:[C]=1[C][C][C][C]([C])C1[C];125.0965:[C]([C]C(=[C][C])[C][O])[C][C] 336.23005950399994 CNP0423984 C20H32O4 81.0702:[C6H9]+;89.0597:[C4H7O2+H]+H+;93.07:[C7H9]+;95.0851:[C7H11]+;109.1017:[C8H12]+H+;125.0965:[C8H12O]+H+ UHFFFAOYSA CARVBZGFRUGPHE 66.5806794539518 81.0702_293.0;89.0597_592.7;93.07_293.0;95.0851_526.1;109.1017_446.2;125.0965_379.6 6 19 1299 1299_CNP0423984 0.0009738915908075335 0.628670301442097 InChI=1S/C20H32O4/c1-14(2)16-6-5-15-11-17(24-13-15)12-20(4,23)18(21)8-10-19(3,22)9-7-16/h7,9,11,13-14,16,18,21-23H,5-6,8,10,12H2,1-4H3 796.0;696.0;1244.0;796.0;796.0;796.0 2 81.0702:[C]=[C][C][C]([C])[C];89.0597:[C]([C])([C]([C])[O])[O];93.07:[C]([C])[C]([C]=[C])[C][C];95.0851:[C]=[C][C]([C])[C]([C])[C];109.1017:[C]([C])[C]([C]=[C])[C]([C])[C];125.0965:[C](=[C][C][C]([C])[C])[C]([C])[O] 336.230059504 CNP0179680 C20H32O4 81.0702:[C6H10-H]+;89.0597:[C4H8O2]+H+;93.07:[C7H11-2H]+;95.0851:[C7H12-H]+;109.1017:[C8H14-H]+;125.0965:[C8H14O-H]+ UHFFFAOYSA HJQCZCWDLYWBEP 66.53682138386057 81.0702_293.0;89.0597_592.7;93.07_293.0;95.0851_526.1;109.1017_446.2;125.0965_379.6 6 19 1299 1299_CNP0179680 0.0005447138168400595 0.6256989933138152 InChI=1S/C20H32O4/c1-12(11-16(21)22)9-10-19(4)14(3)17(23)18(24)20(5)13(2)7-6-8-15(19)20/h7,12,14-15,18,24H,6,8-11H2,1-5H3,(H,21,22) 1244.0;448.0;1044.0;1044.0;696.0;1044.0 2 81.0702:[C]([C])[C]([C])[C][C];89.0597:[C]([C])[C]C(=O)[O];93.07:[C]=1[C][C][C][C]([C])[C]1;95.0851:[C]([C][C])=C([C])[C][C];109.1017:[C]=1[C][C][C][C]([C])C1[C];125.0965:[C]([C][C])=C([C])[C]([C])[C][O] 336.230059504 CNP0236285 C20H32O4 81.0702:[C6H11-2H]+;89.0597:[C4H7O2+H]+H+;93.07:[C7H9]+;95.0851:[C7H11]+;109.1017:[C8H12]+H+;125.0965:[C8H13O]+ UHFFFAOYSA COEMDYUEJBIANN 66.22234589845209 81.0702_293.0;89.0597_592.7;93.07_293.0;95.0851_526.1;109.1017_446.2;125.0965_379.6 6 19 1299 1299_CNP0236285 0.0008757722572409907 0.6199072476444749 InChI=1S/C20H32O4/c1-14-10-19(24)17-11-16(13-23)4-3-5-18(17)20(14,2)8-6-15(12-22)7-9-21/h4,7,14,17-18,21-23H,3,5-6,8-13H2,1-2H3 1056.0;448.0;1044.0;1144.0;1256.0;696.0 2 81.0702:[C]([C][C])=C([C])[C];89.0597:[C]([C]=[C][C][O])[O];93.07:[C]=1[C][C][C][C][C][C]1;95.0851:[C]=1[C][C][C][C][C][C]1;109.1017:[C]=1[C][C][C][C][C]C1[C];125.0965:[C]=1[C][C][C][C][C]C1[C][O] 336.23005950399994 CNP0279621 C20H32O4 81.0702:[C6H8]+H+;89.0597:[C4H7O2+H]+H+;93.07:[C7H9]+;95.0851:[C7H9+H]+H+;109.1017:[C8H10+2H]+H+;125.0965:[C8H12O]+H+ UHFFFAOYSA LDOZOWGJNHIECR 65.60936267621675 81.0702_293.0;89.0597_592.7;93.07_293.0;95.0851_526.1;109.1017_446.2;125.0965_379.6 6 19 1299 1299_CNP0279621 0.0008212071906307269 0.6187937475076223 InChI=1S/C20H32O4/c1-16(7-5-9-18(3)14-21)11-12-24-20(23)13-17(2)8-6-10-19(4)15-22/h9-10,14-17H,5-8,11-13H2,1-4H3 1091.0;896.0;796.0;796.0;348.0 2 81.0702:[C][C][C]=C([C])[C];89.0597:[C]([C])OC([C])=O;95.0851:[C]([C][C]=[C][C])[C][C];109.1017:[C]([C][C]=[C][C])[C]([C])[C];125.0965:[C]([C][C]=C([C])[C]=O)[C][C] 336.23005950399994 CNP0254027 C20H32O4 81.0702:[C6H9]+;89.0597:[C4H6O2+2H]+H+;95.0851:[C7H12-H]+;109.1017:[C8H14-H]+;125.0965:[C8H13O]+ UHFFFAOYSA SOBOYKNHEAFZOH 65.49151273238017 81.0702_293.0;89.0597_592.7;95.0851_526.1;109.1017_446.2;125.0965_379.6 5 19 1299 1299_CNP0254027 0.0013428255812556033 0.6184557570458353 InChI=1S/C20H32O4/c1-13-7-5-9-14(2)17(21)11-16-12-18(24-19(22)15(16)3)20(4,23)10-6-8-13/h8-9,15-18,21,23H,5-7,10-12H2,1-4H3 796.0;1156.0;1044.0;796.0;696.0;796.0 2 81.0702:[C]([C][C])=C([C])[C];89.0597:[C]([C])([C]([C])[O])[O];93.07:[C]([C][C]=[C][C])[C]=[C];95.0851:[C]([C])C([C])=[C][C][C];109.1017:[C]([C][C]=[C][C])C([C])=[C];125.0965:[C]([C][C][C]([C])[O])=C([C])[C] 336.230059504 CNP0431919 C20H32O4 81.0702:[C6H10-H]+;89.0597:[C4H7O2+H]+H+;93.07:[C7H9]+;95.0851:[C7H12-H]+;109.1017:[C8H12]+H+;125.0965:[C8H14O-H]+ UHFFFAOYSA NIVAIWZASBWDAD 65.45574070539914 81.0702_293.0;89.0597_592.7;93.07_293.0;95.0851_526.1;109.1017_446.2;125.0965_379.6 6 19 1299 1299_CNP0431919 0.0010353984464975998 0.618024375368359 InChI=1S/C20H32O4/c1-13(2)16-8-6-15(4)18(24-22)9-7-14(3)17-10-11-20(5,23-17)19(21)12-16/h16-19,21-22H,1,3-4,6-12H2,2,5H3 796.0;1504.0;1044.0;796.0;696.0;696.0 2 81.0702:C(=[C])([C])[C]([C])[C];89.0597:[C]([C])([C]([C])[O])[O];93.07:[C]([C][C]=[C])[C][C]=[C];95.0851:[C]([C])[C]([C])C(=[C])[C];109.1017:[C]([C][C]=[C])[C]C(=[C])[C];125.0965:[C]1[C][C](C(=[C])[C])O[C]1[C] 336.230059504 CNP0431028 C20H32O4 81.0702:[C6H10-H]+;89.0597:[C4H7O2+H]+H+;93.07:[C7H9]+;95.0851:[C7H12-H]+;109.1017:[C8H12]+H+;125.0965:[C8H12O]+H+ UHFFFAOYSA LDSZQHNFGCMCQU 65.41008439627069 81.0702_293.0;89.0597_592.7;93.07_293.0;95.0851_526.1;109.1017_446.2;125.0965_379.6 6 19 1299 1299_CNP0431028 0.0006376692172913394 0.6179057011996376 InChI=1S/C20H32O4/c1-11(2)13-7-6-12(3)15-8-9-20(5,24-15)16-14(21)10-19(4,23)17(16)18(13)22/h11,13-17,21,23H,3,6-10H2,1-2,4-5H3 1056.0;696.0;1244.0;1044.0;796.0;696.0 2 81.0702:[C][C]C(=[C])[C][C];89.0597:[C]([C][C]([C])[O])[O];93.07:[C]([C][C]=[C])[C][C][C];95.0851:[C]([C][C]=[C])[C][C][C];109.1017:[C]([C][C]=[C])[C][C]([C])[C];125.0965:[C]1[C][C](C(=[C])[C])O[C]1[C] 336.230059504 CNP0403661 C20H32O4 81.0702:[C6H9]+;89.0597:[C4H8O2]+H+;93.07:[C7H11-2H]+;95.0851:[C7H11]+;109.1017:[C8H14-H]+;125.0965:[C8H12O]+H+ UHFFFAOYSA KFWBICOAOLPYBI 65.39752423246308 81.0702_293.0;89.0597_592.7;93.07_293.0;95.0851_526.1;109.1017_446.2;125.0965_379.6 6 19 1299 1299_CNP0403661 0.0007844880174439009 0.6148516193130049 InChI=1S/C18H29N3O3/c1-13(2)20-18(23)17-16(22)7-6-15(24-17)8-10-21(3)12-14-5-4-9-19-11-14/h4-5,9,11,13,15-17,22H,6-8,10,12H2,1-3H3,(H,20,23)/p+1 853.0;1731.0;1156.0;610.0;1572.0;2132.0 2 60.0805:[C]([C])[N][C];81.0702:[c]([c][c])c([c])[C];89.0597:[C]([C][C][O])[C][O];107.0713:[c]1[c][c][n+][c]c1[C][N];125.0965:[C]([C])N([C])[C][c][c][n+][c];151.0968:[C][C][C]([C][C]N([C])[C][c][c])[O] 336.22816824009 CNP0229743 C18H30N3O3+ 60.0805:[C3H7N+2H]+H+;81.0702:[C6H6+2H]+H+;89.0597:[C4H7O2+H]+H+;107.0713:[C6H7N2]+;125.0965:[C7H12N2]+H+;151.0968:[C9H15NO-2H]+ UHFFFAOYSA UDORVVGOTSUEOI 65.07428818883827 60.0805_412.9;81.0702_293.0;89.0597_592.7;107.0713_452.9;125.0965_379.6;151.0968_666.0 6 19 1299 1299_CNP0229743 0.0005378258185428735 0.6085694194265089 InChI=1S/C20H32O4/c1-13-4-8-19-15(10-13)6-5-14(2)18(19)9-7-16(21)11-17(22)12-20(23)24-3/h5-6,10,13-14,16-19,21-22H,4,7-9,11-12H2,1-3H3 1044.0;696.0;796.0;696.0;1060.0;1044.0 2 81.0702:[C]=[C][C]([C])[C][C];89.0597:[C]([C])([C][C][O])[O];93.07:[C]1[C][C]([C])[C]=[C][C]1;95.0851:[C]1[C][C]([C])[C]=[C][C]1;109.1017:[C]1[C][C]([C])[C]=C([C])[C]1;125.0965:[C]=[C][C]([C])[C][C][C][C][O] 336.230059504 CNP0126239 C20H32O4 81.0702:[C6H9]+;89.0597:[C4H8O2]+H+;93.07:[C7H10-H]+;95.0851:[C7H10]+H+;109.1017:[C8H11+H]+H+;125.0965:[C8H13O]+ UHFFFAOYSA IWVORPXIFPKHNZ 64.40939657428822 81.0702_293.0;89.0597_592.7;93.07_293.0;95.0851_526.1;109.1017_446.2;125.0965_379.6 6 19 1299 1299_CNP0126239 0.0009135617390656462 0.6048004350703482 InChI=1S/C20H32O4/c1-13(2)16-11-17(21)14(3)7-6-8-15(4)18(24-22)9-10-20(5)19(12-16)23-20/h7,16-19,21-22H,1,4,6,8-12H2,2-3,5H3 796.0;1508.0;796.0;696.0;1156.0;696.0 2 81.0702:C(=[C])([C])[C]([C])[C];89.0597:[C][C][C]([C])O[O];93.07:[C]([C][C][C]=[C])=[C][C];95.0851:[C]([C][C][C]=[C])=[C][C];109.1017:[C]([C][C]C(=[C])[C])=[C][C];125.0965:C(=[C])([C])[C][C][C]1[C]([C])O1 336.230059504 CNP0216080 C20H32O4 81.0702:[C6H10-H]+;89.0597:[C4H6O2+2H]+H+;93.07:[C7H10-H]+;95.0851:[C7H10]+H+;109.1017:[C8H11+H]+H+;125.0965:[C8H12O]+H+ UHFFFAOYSA XRZMOXDNLVHOGQ 64.01049712201701 81.0702_293.0;89.0597_592.7;93.07_293.0;95.0851_526.1;109.1017_446.2;125.0965_379.6 6 19 1299 1299_CNP0216080 0.0006839301316547287 0.6032967141846262 InChI=1S/C20H32O4/c1-13-6-5-11-20(4,23)18-12-16(15(3)19(22)24-18)9-8-14(2)17(21)10-7-13/h6,15-18,21,23H,2,5,7-12H2,1,3-4H3 796.0;1156.0;1056.0;796.0;1056.0;696.0 2 81.0702:[C]([C][C])=C([C])[C];89.0597:[C]([C])([C]([C])[O])[O];93.07:[C]([C])=C([C])[C][C][C];95.0851:[C]([C][C])=C([C])[C][C];109.1017:[C]([C][C][C][C])=C([C])[C];125.0965:[C]([C]C([C])=[C])[C]([C]=[C])[O] 336.230059504 CNP0428435 C20H32O4 81.0702:[C6H10-H]+;89.0597:[C4H7O2+H]+H+;93.07:[C7H9]+;95.0851:[C7H12-H]+;109.1017:[C8H12]+H+;125.0965:[C8H12O]+H+ UHFFFAOYSA DPHGNRNKCCRPHR 63.85134723414262 81.0702_293.0;89.0597_592.7;93.07_293.0;95.0851_526.1;109.1017_446.2;125.0965_379.6 6 19 1299 1299_CNP0428435 0.0011405698476882626 0.6005251020468823 InChI=1S/C20H32O4/c1-13-6-5-10-19(3,22)17-12-15(14(2)18(21)23-17)9-11-20(4)16(24-20)8-7-13/h6,14-17,22H,5,7-12H2,1-4H3 796.0;1156.0;1156.0;796.0;1056.0;696.0 2 81.0702:[C]([C][C])=C([C])[C];89.0597:[C]([C])([C]([C])[O])[O];93.07:[C]([C][C][C][C])=[C][C];95.0851:[C]([C][C])=C([C])[C][C];109.1017:[C]([C][C][C][C])=C([C])[C];125.0965:[C]([C]C([C])=[C])[C]1[C]([C])O1 336.230059504 CNP0220225 C20H32O4 81.0702:[C6H10-H]+;89.0597:[C4H7O2+H]+H+;93.07:[C7H10-H]+;95.0851:[C7H12-H]+;109.1017:[C8H12]+H+;125.0965:[C8H12O]+H+ UHFFFAOYSA WDEIQHZSEQJHHX 63.55800705037478 81.0702_293.0;89.0597_592.7;93.07_293.0;95.0851_526.1;109.1017_446.2;125.0965_379.6 6 19 1299 1299_CNP0220225 0.0010562930971867426 0.6005251020468823 InChI=1S/C20H32O4/c1-13-6-5-11-20(4,23)18-12-16(15(3)19(22)24-18)9-8-14(2)17(21)10-7-13/h6,14-16,18,23H,5,7-12H2,1-4H3 796.0;1156.0;1156.0;796.0;1056.0;696.0 2 81.0702:[C]([C][C])=C([C])[C];89.0597:[C]([C])([C]([C])[O])[O];93.07:[C]([C][C][C][C])=[C][C];95.0851:[C]([C][C])=C([C])[C][C];109.1017:[C]([C][C][C][C])=C([C])[C];125.0965:[C]([C]C([C])=[C])C([C][C])=O 336.230059504 CNP0429429 C20H32O4 81.0702:[C6H10-H]+;89.0597:[C4H7O2+H]+H+;93.07:[C7H10-H]+;95.0851:[C7H12-H]+;109.1017:[C8H12]+H+;125.0965:[C8H12O]+H+ UHFFFAOYSA HDOYVDPCFMGFJE 63.55800705037478 81.0702_293.0;89.0597_592.7;93.07_293.0;95.0851_526.1;109.1017_446.2;125.0965_379.6 6 19 1299 1299_CNP0429429 0.0010817467883808018 0.5999382242373509 InChI=1S/C20H32O4/c1-2-3-4-5-6-10-13-18(21)19(22)16-15-17-12-9-7-8-11-14-20(23)24-17/h6-7,9-10,15-19,21-22H,2-5,8,11-14H2,1H3 796.0;896.0;1056.0;796.0;1156.0;796.0 2 81.0702:[C]([C]=[C][C])[C][C];89.0597:[C](=[C])[C]([C][O])[O];93.07:[C][C]=[C][C][C][C]=[C];95.0851:[C]([C])[C][C][C]=[C][C];109.1017:[C]([C]=[C][C][C][C]=[C])[C];125.0965:[C]([C])[C][C][C]=[C][C][C][O] 336.230059504 CNP0197036 C20H32O4 81.0702:[C6H10-H]+;89.0597:[C4H6O2+2H]+H+;93.07:[C7H9]+;95.0851:[C7H12-H]+;109.1017:[C8H11+H]+H+;125.0965:[C8H14O-H]+ UHFFFAOYSA MDCUPALPRUQMSF 63.49589343709074 81.0702_293.0;89.0597_592.7;93.07_293.0;95.0851_526.1;109.1017_446.2;125.0965_379.6 6 19 1299 1299_CNP0197036 0.0007004635098274022 0.5999382242373509 InChI=1S/C20H32O4/c1-2-3-4-5-6-7-9-17(21)18(22)13-12-15-14-16(15)19-10-8-11-20(23)24-19/h6-7,12-13,15-19,21-22H,2-5,8-11,14H2,1H3 796.0;896.0;1056.0;796.0;1156.0;796.0 2 81.0702:[C]([C])[C][C][C]=[C];89.0597:[C](=[C])[C]([C][O])[O];93.07:[C]=[C][C]1[C][C]1[C][C];95.0851:[C]([C])[C][C][C]=[C][C];109.1017:[C]([C])[C][C]1[C][C]1[C]=[C];125.0965:[C]([C])[C][C][C]=[C][C][C][O] 336.230059504 CNP0303344 C20H32O4 81.0702:[C6H10-H]+;89.0597:[C4H6O2+2H]+H+;93.07:[C7H9]+;95.0851:[C7H12-H]+;109.1017:[C8H11+H]+H+;125.0965:[C8H14O-H]+ UHFFFAOYSA GUCRVQJMZMFWEY 63.49589343709074 81.0702_293.0;89.0597_592.7;93.07_293.0;95.0851_526.1;109.1017_446.2;125.0965_379.6 6 19 1299 1299_CNP0303344 0.0009345731774566827 0.5996538370534494 InChI=1S/C20H32O4/c1-2-3-8-13-18(21)14-9-4-5-10-15-19(22)16-11-6-7-12-17-20(23)24/h4-6,9-11,14-15,18-19,21-22H,2-3,7-8,12-13,16-17H2,1H3,(H,23,24) 696.0;448.0;1072.0;708.0;696.0 2 81.0702:[C]([C]=[C][C])[C][C];89.0597:[C]([C])[C]C(=O)[O];95.0851:[C]([C])[C][C][C][C][C];109.1017:[C]([C])[C][C][C][C][C]=[C];125.0965:[C]=[C][C]=[C][C]([C][C][C])[O] 336.230059504 CNP0347653 C20H32O4 81.0702:[C6H8]+H+;89.0597:[C4H7O2+H]+H+;95.0851:[C7H12-H]+;109.1017:[C8H13]+;125.0965:[C8H12O]+H+ UHFFFAOYSA NNPWRKSGORGTIM 63.46579464092413 81.0702_293.0;89.0597_592.7;95.0851_526.1;109.1017_446.2;125.0965_379.6 5 19 1299 1299_CNP0347653 0.0006823449994337216 0.5979741682306513 InChI=1S/C20H32O4/c1-15(2)7-9-18(23)17(4)6-5-12-20(14-22)19(24-20)10-8-16(3)11-13-21/h6-7,11,19,21-22H,5,8-10,12-14H2,1-4H3 708.0;896.0;1168.0;1068.0;1355.0;612.0 2 81.0702:[C][C]C([C])=[C][C];89.0597:[C]1([C])[C]([C][O])O1;93.07:[C]([C]C([C])=[C][C])[C];95.0851:[C]([C]C([C])=[C][C])[C];109.1017:[C]([C]=C([C])[C])[C][C][C];125.0965:[C]([C]=C([C])[C])C([C][C])=O 336.230059504 CNP0299861 C20H32O4 81.0702:[C6H9]+;89.0597:[C4H6O2+2H]+H+;93.07:[C7H10-H]+;95.0851:[C7H10]+H+;109.1017:[C8H12]+H+;125.0965:[C8H12O]+H+ UHFFFAOYSA QFOKXRAQWYQLQM 63.288022883310965 81.0702_293.0;89.0597_592.7;93.07_293.0;95.0851_526.1;109.1017_446.2;125.0965_379.6 6 19 1299 1299_CNP0299861 0.0007462344831248753 0.5971822968781744 InChI=1S/C20H32O4/c1-13(17(22)12-21)9-11-19(3)14(2)7-8-16-15(19)6-5-10-20(16,4)18(23)24/h6,14,16-17,21-22H,1,5,7-12H2,2-4H3,(H,23,24) 1044.0;448.0;1044.0;1244.0;1044.0;1056.0 2 81.0702:[C]([C][C]=[C])[C][C];89.0597:[C](=[C])[C]([C][O])[O];93.07:[C]=1[C][C][C]([C])[C][C]1;95.0851:[C][C][C]([C])[C]([C])[C];109.1017:[C]([C][C]=[C])[C]([C])[C][C];125.0965:[C]([C]C(=[C])[C]([C])[O])[C][C] 336.23005950399994 CNP0239503 C20H32O4 81.0702:[C6H9]+;89.0597:[C4H7O2+H]+H+;93.07:[C7H8]+H+;95.0851:[C7H13-2H]+;109.1017:[C8H13]+;125.0965:[C8H12O]+H+ UHFFFAOYSA FPKQOKNYCVLYQX 63.204213289287054 81.0702_293.0;89.0597_592.7;93.07_293.0;95.0851_526.1;109.1017_446.2;125.0965_379.6 6 19 1299 1299_CNP0239503 0.0008194091080306467 0.596704303665136 InChI=1S/C20H32O4/c1-12(16(23)11-21)6-7-14-13(2)10-15(22)18-19(3,4)17(24)8-9-20(14,18)5/h14-16,18,21-23H,1-2,6-11H2,3-5H3 1044.0;448.0;1044.0;1144.0;1144.0;1044.0 2 81.0702:[C]([C])[C]C(=[C])[C];89.0597:[C](=[C])[C]([C][O])[O];93.07:[C]([C][C]=[C])[C][C]=[C];95.0851:[C]([C][C]=[C])[C][C]=[C];109.1017:[C]([C][C]=[C])[C]C(=[C])[C];125.0965:[C](=[C])[C][C]([C][C]([C])[C])[O] 336.23005950399994 CNP0247953 C20H32O4 81.0702:[C6H9]+;89.0597:[C4H7O2+H]+H+;93.07:[C7H9]+;95.0851:[C7H9+H]+H+;109.1017:[C8H11+H]+H+;125.0965:[C8H13O]+ UHFFFAOYSA PIAULNRJXICGQQ 63.15362373707554 81.0702_293.0;89.0597_592.7;93.07_293.0;95.0851_526.1;109.1017_446.2;125.0965_379.6 6 19 1299 1299_CNP0247953 0.0007088846312491964 0.5962344736113562 InChI=1S/C20H32O4/c1-12(2)6-4-7-13(3)8-5-9-15-14-10-11-16-17(14)20(23-18(15)21)24-19(16)22/h6,8,14-22H,4-5,7,9-11H2,1-3H3 796.0;1156.0;1160.0;796.0;696.0;1056.0 2 81.0702:[C]([C])C([C])=[C][C];89.0597:[C]([C])[C][C]([O])[O];93.07:[C][C][C]C([C])=[C][C];95.0851:[C]([C])C([C])=[C][C][C];109.1017:[C]([C][C]C([C])=[C])=[C][C];125.0965:[C]([C][C][C][C][O])=C([C])[C] 336.230059504 CNP0183003 C20H32O4 81.0702:[C6H10-H]+;89.0597:[C4H7O2+H]+H+;93.07:[C7H11-2H]+;95.0851:[C7H12-H]+;109.1017:[C8H12]+H+;125.0965:[C8H13O]+ UHFFFAOYSA FGMCHIORPBCHGW 63.10389815230175 81.0702_293.0;89.0597_592.7;93.07_293.0;95.0851_526.1;109.1017_446.2;125.0965_379.6 6 19 1299 1299_CNP0183003 0.0006780322696948842 0.5950529483560123 InChI=1S/C20H32O4/c1-13-7-9-17-19(3,10-5-11-20(17,4)18(23)24)15(13)8-6-14(2)16(22)12-21/h15-17,21-22H,1-2,5-12H2,3-4H3,(H,23,24) 1044.0;448.0;1044.0;1044.0;1044.0;1244.0 2 81.0702:[C][C]C(=[C])[C][C];89.0597:[C](=[C])[C]([C][O])[O];93.07:[C]([C][C]=[C])[C][C]=[C];95.0851:[C]([C])[C]C(=[C])[C][C];109.1017:[C]1[C][C][C]([C])[C][C]1[C];125.0965:[C]([C]C(=[C])[C][O])[C][C]=[C] 336.23005950399994 CNP0003057 C20H32O4 81.0702:[C6H9]+;89.0597:[C4H7O2+H]+H+;93.07:[C7H9]+;95.0851:[C7H11]+;109.1017:[C8H12]+H+;125.0965:[C8H10O+2H]+H+ UHFFFAOYSA SHHPWUDUFQJUTF 62.9788486077392 81.0702_293.0;89.0597_592.7;93.07_293.0;95.0851_526.1;109.1017_446.2;125.0965_379.6 6 19 1299 1299_CNP0003057 0.0007911179643926427 0.5950529483560123 InChI=1S/C20H32O4/c1-12-7-9-17-19(3,4)18(24)15(22)10-20(17,5)14(12)8-6-13(2)16(23)11-21/h14,16-18,21,23-24H,1-2,6-11H2,3-5H3 1044.0;448.0;1044.0;1044.0;1044.0;1244.0 2 81.0702:[C][C]C(=[C])[C][C];89.0597:[C](=[C])[C]([C][O])[O];93.07:[C]([C][C]=[C])[C][C]=[C];95.0851:[C]([C])[C]C(=[C])[C][C];109.1017:[C]([C][C]=[C])[C][C]([C])[C];125.0965:[C]([C]C(=[C])[C][O])[C][C]=[C] 336.23005950399994 CNP0121503 C20H32O4 81.0702:[C6H9]+;89.0597:[C4H7O2+H]+H+;93.07:[C7H9]+;95.0851:[C7H11]+;109.1017:[C8H13]+;125.0965:[C8H10O+2H]+H+ UHFFFAOYSA XRRAUWJONMJEAR 62.9788486077392 81.0702_293.0;89.0597_592.7;93.07_293.0;95.0851_526.1;109.1017_446.2;125.0965_379.6 6 19 1299 1299_CNP0121503 0.0007014057518939884 0.5947313768063001 InChI=1S/C20H32O4/c1-14-5-8-17-19(2,10-4-11-20(17,3)18(23)24)16(14)7-6-15(13-22)9-12-21/h9,16-17,21-22H,1,4-8,10-13H2,2-3H3,(H,23,24) 1044.0;448.0;1244.0;1044.0;1044.0;1144.0 2 81.0702:[C][C]C(=[C])[C][C];89.0597:[C]([C]=[C][C][O])[O];93.07:[C]([C])[C]C(=[C])[C][C];95.0851:[C]([C])[C]C(=[C])[C][C];109.1017:[C]1[C][C][C]([C])[C][C]1[C];125.0965:[C]([C]C(=[C])[C][O])[C][C]=[C] 336.23005950399994 CNP0139869 C20H32O4 81.0702:[C6H9]+;89.0597:[C4H7O2+H]+H+;93.07:[C7H11-2H]+;95.0851:[C7H11]+;109.1017:[C8H12]+H+;125.0965:[C8H11O+H]+H+ UHFFFAOYSA UTBCORIJXVSSBE 62.94481431549373 81.0702_293.0;89.0597_592.7;93.07_293.0;95.0851_526.1;109.1017_446.2;125.0965_379.6 6 19 1299 1299_CNP0139869 0.0009025043072851557 0.5941115055861315 InChI=1S/C20H32O4/c1-15(2)7-5-8-17-9-6-13-20(4,23)18(24-19(17)22)11-10-16(3)12-14-21/h7,9,12,18,21,23H,5-6,8,10-11,13-14H2,1-4H3 708.0;1156.0;1044.0;960.0;696.0;1044.0 2 81.0702:[C][C]C([C])=[C][C];89.0597:[C]([C])([C]([C])[O])[O];93.07:[C]([C][C][C]=[C])=[C][C];95.0851:[C]([C][C][C])=C([C])[C];109.1017:[C]([C][C][C]=[C])=C([C])[C];125.0965:[C]([C])[C]=[C][C][C][C]([C])[O] 336.230059504 CNP0245726 C20H32O4 81.0702:[C6H9]+;89.0597:[C4H7O2+H]+H+;93.07:[C7H9]+;95.0851:[C7H11]+;109.1017:[C8H12]+H+;125.0965:[C8H13O]+ UHFFFAOYSA ZHZXKFJCBPWBER 62.87920876587138 81.0702_293.0;89.0597_592.7;93.07_293.0;95.0851_526.1;109.1017_446.2;125.0965_379.6 6 19 1299 1299_CNP0245726 0.0007729818377314345 0.5933916784983416 InChI=1S/C20H32O4/c1-15(2)7-5-8-17-9-6-13-20(4,24-19(17)23)18(22)11-10-16(3)12-14-21/h7,9,12,18,21-22H,5-6,8,10-11,13-14H2,1-4H3 708.0;1156.0;1044.0;960.0;696.0;1056.0 2 81.0702:[C][C]C([C])=[C][C];89.0597:[C]([C])([C]([C])[O])[O];93.07:[C]([C][C][C]=[C])=[C][C];95.0851:[C]([C][C][C])=C([C])[C];109.1017:[C]([C][C][C]=[C])=C([C])[C];125.0965:[C]([C]C([C])=[C])[C]([C][C])[O] 336.23005950399994 CNP0138935 C20H32O4 81.0702:[C6H9]+;89.0597:[C4H7O2+H]+H+;93.07:[C7H9]+;95.0851:[C7H11]+;109.1017:[C8H12]+H+;125.0965:[C8H13O]+ UHFFFAOYSA NSHPGTBWUZPWGW 62.80302414850093 81.0702_293.0;89.0597_592.7;93.07_293.0;95.0851_526.1;109.1017_446.2;125.0965_379.6 6 19 1299 1299_CNP0138935 0.0007712580880539262 0.5933554026067805 InChI=1S/C20H32O4/c1-13-6-5-11-20(4,23)18-12-16(15(3)19(22)24-18)9-8-14(2)17(21)10-7-13/h6,8,15-18,21,23H,5,7,9-12H2,1-4H3 796.0;1156.0;1056.0;796.0;1056.0;796.0 2 81.0702:[C]([C][C])=C([C])[C];89.0597:[C]([C])([C]([C])[O])[O];93.07:[C]([C])=C([C])[C][C][C];95.0851:[C]([C][C])=C([C])[C][C];109.1017:[C]([C][C][C][C])=C([C])[C];125.0965:[C]([C][C][C]([C])[O])=C([C])[C] 336.230059504 CNP0432793 C20H32O4 81.0702:[C6H10-H]+;89.0597:[C4H7O2+H]+H+;93.07:[C7H9]+;95.0851:[C7H12-H]+;109.1017:[C8H12]+H+;125.0965:[C8H14O-H]+ UHFFFAOYSA PNMCIBFBQPGVAE 62.799184802961925 81.0702_293.0;89.0597_592.7;93.07_293.0;95.0851_526.1;109.1017_446.2;125.0965_379.6 6 19 1299 1299_CNP0432793 0.0010286005205492298 0.5915117485314283 InChI=1S/C20H32O4/c1-13(2)16-9-5-14(3)7-11-17(21)19(20(23)24)18(22)12-8-15(4)6-10-16/h5,8,17-19,21-22H,6-7,9-12H2,1-4H3,(H,23,24) 796.0;1244.0;1044.0;796.0;696.0;1144.0 2 81.0702:C([C])([C])=C([C])[C];89.0597:[C]([C])([C][C][O])[O];93.07:[C]([C]=[C][C])[C]=[C][C];95.0851:[C]([C])C([C])=C([C])[C];109.1017:[C]([C]=[C][C])[C]=C([C])[C];125.0965:[C][C]=C([C])[C][C][C]([C])[O] 336.23005950399994 CNP0157947 C20H32O4 81.0702:[C6H10-H]+;89.0597:[C4H6O2+2H]+H+;93.07:[C7H9]+;95.0851:[C7H12-H]+;109.1017:[C8H12]+H+;125.0965:[C8H11O+H]+H+ UHFFFAOYSA MUKKWTZBXOOCHN 62.60405727486978 81.0702_293.0;89.0597_592.7;93.07_293.0;95.0851_526.1;109.1017_446.2;125.0965_379.6 6 19 1299 1299_CNP0157947 0.0008032628092514053 0.5912113213033567 InChI=1S/C20H32O4/c1-6-15(4)20(23)24-18-11-14(3)9-7-8-13(2)10-17(22)19(18)16(5)12-21/h6,9-10,16-19,21-22H,7-8,11-12H2,1-5H3 796.0;1144.0;1044.0;960.0;696.0;1044.0 2 81.0702:[C][C][C]=C([C])[C];89.0597:[C]([C][O])[C][C][O];93.07:[C]([C][C]=[C][C])[C]=[C];95.0851:[C]([C][C]=[C][C])[C][C];109.1017:[C]([C][C]=[C][C])C([C])=[C];125.0965:C([C])([C])=[C][C]([C][C][C])[O] 336.230059504 CNP0271586 C20H32O4 81.0702:[C6H10-H]+;89.0597:[C4H7O2+H]+H+;93.07:[C7H9]+;95.0851:[C7H11]+;109.1017:[C8H12]+H+;125.0965:[C8H12O]+H+ UHFFFAOYSA ZZBPVABDPAAVGR 62.572260842356286 81.0702_293.0;89.0597_592.7;93.07_293.0;95.0851_526.1;109.1017_446.2;125.0965_379.6 6 19 1299 1299_CNP0271586 0.0007912962669332085 0.5902170232530934 InChI=1S/C20H32O4/c1-13-6-8-17-19(3,10-9-18(24)20(17,4)12-22)15(13)7-5-14(2)16(23)11-21/h15-17,21-23H,1-2,5-12H2,3-4H3 1044.0;448.0;1044.0;1044.0;1144.0;1244.0 2 81.0702:[C][C]C(=[C])[C][C];89.0597:[C](=[C])[C]([C][O])[O];93.07:[C]([C][C]=[C])[C][C]=[C];95.0851:[C]([C])[C]C(=[C])[C][C];109.1017:[C]1[C]C(=[C])[C][C]([C])[C]1;125.0965:[C]([C]C(=[C])[C][O])[C][C]=[C] 336.23005950399994 CNP0232029 C20H32O4 81.0702:[C6H9]+;89.0597:[C4H7O2+H]+H+;93.07:[C7H9]+;95.0851:[C7H11]+;109.1017:[C8H11+H]+H+;125.0965:[C8H10O+2H]+H+ UHFFFAOYSA AKIZWPMAFYNALQ 62.46702693577452 81.0702_293.0;89.0597_592.7;93.07_293.0;95.0851_526.1;109.1017_446.2;125.0965_379.6 6 19 1299 1299_CNP0232029 0.0007365489867918366 0.5901524087915602 InChI=1S/C20H32O4/c1-12(2)14-11-16-19(4,22)10-6-7-13(3)8-9-15-20(5,24-15)18(21)17(14)23-16/h7,11-12,15-18,21-22H,6,8-10H2,1-5H3 796.0;1504.0;1156.0;796.0;1056.0;696.0 2 81.0702:[C]([C][C])=C([C])[C];89.0597:C([C])([C])([C][O])[O];93.07:[C]([C][C][C][C])=[C][C];95.0851:[C]([C][C])=C([C])[C][C];109.1017:[C]([C][C][C][C])=C([C])[C];125.0965:[C]([C]C([C])=[C])[C]1[C]([C])O1 336.23005950399994 CNP0436316 C20H32O4 81.0702:[C6H10-H]+;89.0597:[C4H7O2+H]+H+;93.07:[C7H10-H]+;95.0851:[C7H12-H]+;109.1017:[C8H12]+H+;125.0965:[C8H12O]+H+ UHFFFAOYSA YSTOWRLUHRESQI 62.46018831006563 81.0702_293.0;89.0597_592.7;93.07_293.0;95.0851_526.1;109.1017_446.2;125.0965_379.6 6 19 1299 1299_CNP0436316 0.0006545558690325513 0.5899961280097187 InChI=1S/C20H32O4/c1-12(2)18(21)24-17-8-10-20(5)9-7-15(11-16(20)14(17)4)13(3)19(22)23-6/h12-13,15-17H,4,7-11H2,1-3,5-6H3 1244.0;448.0;1244.0;1044.0;1044.0;1156.0 2 81.0702:[C][C][C]([C])[C][C];89.0597:[C]([C])C(=O)O[C];93.07:[C]1[C][C][C][C][C]1[C];95.0851:[C]1[C][C][C][C][C]1[C];109.1017:[C]1[C][C][C][C]C1([C])[C];125.0965:[C]1[C][C](C(=[C])[C][C]1[C])[O] 336.230059504 CNP0382684 C20H32O4 81.0702:[C6H11-2H]+;89.0597:[C4H7O2+H]+H+;93.07:[C7H11-2H]+;95.0851:[C7H11]+;109.1017:[C8H13]+;125.0965:[C8H11O+H]+H+ UHFFFAOYSA HWJXIQOVPKWQOC 62.44364796062767 81.0702_293.0;89.0597_592.7;93.07_293.0;95.0851_526.1;109.1017_446.2;125.0965_379.6 6 19 1299 1299_CNP0382684 0.0011758859153473212 0.5898782250828692 InChI=1S/C20H32O4/c1-2-3-6-9-15(21)12-13-18(22)16-14-17(16)19-10-7-4-5-8-11-20(23)24-19/h4,7,12-13,15-19,21-22H,2-3,5-6,8-11,14H2,1H3 796.0;896.0;1056.0;1056.0;708.0;1156.0 2 81.0702:[C]([C]=[C][C])[C][C];89.0597:[C](=[C][C][O])[C][O];93.07:[C](=[C])[C][C][C]1[C][C]1;95.0851:[C]([C]=[C][C][C])[C][C];109.1017:[C]([C])[C][C][C][C][C]=[C];125.0965:[C](=[C])[C][C][C]1[C][C]1[C][O] 336.230059504 CNP0211223 C20H32O4 81.0702:[C6H10-H]+;89.0597:[C4H6O2+2H]+H+;93.07:[C7H9]+;95.0851:[C7H11]+;109.1017:[C8H13]+;125.0965:[C8H11O+H]+H+ UHFFFAOYSA BUWOMMLMRPPTEZ 62.4311694230438 81.0702_293.0;89.0597_592.7;93.07_293.0;95.0851_526.1;109.1017_446.2;125.0965_379.6 6 19 1299 1299_CNP0211223 0.0010217221961796817 0.5897602880202714 InChI=1S/C20H32O4/c1-13-6-7-15-18(2,9-5-10-19(15,3)17(22)23)14(13)8-11-20(4)16(12-21)24-20/h14-16,21H,1,5-12H2,2-4H3,(H,22,23) 1044.0;448.0;1244.0;1044.0;1044.0;1244.0 2 81.0702:[C][C]C(=[C])[C][C];89.0597:[C]1([C][O])[C]([C])O1;93.07:[C][C]C(=[C])[C][C][C];95.0851:[C][C]C(=[C])[C][C][C];109.1017:[C]1[C][C][C]([C])[C][C]1[C];125.0965:[C]([C][C][C]=[C])C1([C])[C]O1 336.23005950399994 CNP0295529 C20H32O4 81.0702:[C6H9]+;89.0597:[C4H7O2+H]+H+;93.07:[C7H11-2H]+;95.0851:[C7H11]+;109.1017:[C8H12]+H+;125.0965:[C8H10O+2H]+H+ UHFFFAOYSA QJXBWMKHNQYKMO 62.41868727262153 81.0702_293.0;89.0597_592.7;93.07_293.0;95.0851_526.1;109.1017_446.2;125.0965_379.6 6 19 1299 1299_CNP0295529 0.0010086965488406714 0.5886753459093981 InChI=1S/C20H32O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h2-15H2,1H3,(H,23,24) 896.0;448.0;1508.0;1291.0;1291.0;896.0 2 81.0702:[C]([C][C][C])[C][C];89.0597:[C]([C])[C]C(=O)[O];93.07:[C]([C][C][C][C])[C][C];95.0851:[C]([C])[C][C][C][C][C];109.1017:[C]([C])[C][C][C][C][C][C];125.0965:[C]([C])[C]C1=[C][C][C]C1=O 336.230059504 CNP0429588 C20H32O4 81.0702:[C6H11-2H]+;89.0597:[C4H7O2+H]+H+;93.07:[C7H11-2H]+;95.0851:[C7H13-2H]+;109.1017:[C8H15-2H]+;125.0965:[C8H10O+2H]+H+ UHFFFAOYSA HPEJRHOGYSDGOP 62.303859835605 81.0702_293.0;89.0597_592.7;93.07_293.0;95.0851_526.1;109.1017_446.2;125.0965_379.6 6 19 1299 1299_CNP0429588 0.0008851755808280567 0.5876273697956793 InChI=1S/C20H32O4/c1-14-7-10-20(3)16(18(23)24)5-4-6-17(20)19(14,2)11-8-15(13-22)9-12-21/h5,9,14,17,21-22H,4,6-8,10-13H2,1-3H3,(H,23,24) 1244.0;448.0;1044.0;1144.0;1244.0;1056.0 2 81.0702:[C][C][C]([C])[C][C];89.0597:[C]([C]=[C][C][O])[O];93.07:[C]=1[C][C][C][C]([C])[C]1;95.0851:[C]=1[C][C][C][C]([C])[C]1;109.1017:[C][C][C]([C])[C]([C])[C][C];125.0965:[C]([C]C(=[C][C])[C][O])[C][C] 336.23005950399994 CNP0235231 C20H32O4 81.0702:[C6H11-2H]+;89.0597:[C4H7O2+H]+H+;93.07:[C7H9]+;95.0851:[C7H9+H]+H+;109.1017:[C8H15-2H]+;125.0965:[C8H12O]+H+ UHFFFAOYSA PMZIYJMAYWHWNG 62.19294478309956 81.0702_293.0;89.0597_592.7;93.07_293.0;95.0851_526.1;109.1017_446.2;125.0965_379.6 6 19 1299 1299_CNP0235231 0.0008449189998782762 0.5876273697956793 InChI=1S/C20H32O4/c1-12(10-17(21)22)6-8-19(4)13(2)7-9-20(5)14(3)15(18(23)24)11-16(19)20/h12-13,16H,6-11H2,1-5H3,(H,21,22)(H,23,24) 1244.0;448.0;1044.0;1144.0;1244.0;1056.0 2 81.0702:[C]([C])([C])[C]([C])[C];89.0597:[C]([C])[C]C(=O)[O];93.07:C1([C])=[C][C][C][C]1[C];95.0851:C1([C])=[C][C][C][C]1[C];109.1017:[C]([C])[C]([C])[C]([C])[C][C];125.0965:[C]([C][C]([C])[C][C]=O)[C][C] 336.23005950399994 CNP0276790 C20H32O4 81.0702:[C6H11-2H]+;89.0597:[C4H7O2+H]+H+;93.07:[C7H9]+;95.0851:[C7H9+H]+H+;109.1017:[C8H15-2H]+;125.0965:[C8H12O]+H+ UHFFFAOYSA BXKYVIXFZNEZFP 62.19294478309956 81.0702_293.0;89.0597_592.7;93.07_293.0;95.0851_526.1;109.1017_446.2;125.0965_379.6 6 19 1299 1299_CNP0276790 0.0008227609938065395 0.5876273697956793 InChI=1S/C20H32O4/c1-13(12-17(21)22)8-10-19(3)14(2)9-11-20(4)15(18(23)24)6-5-7-16(19)20/h6,13-14,16H,5,7-12H2,1-4H3,(H,21,22)(H,23,24) 1244.0;448.0;1044.0;1144.0;1244.0;1056.0 2 81.0702:[C]([C])([C])[C]([C])[C];89.0597:[C]([C])[C]C(=O)[O];93.07:[C]=1[C][C][C][C]([C])[C]1;95.0851:[C]=1[C][C][C][C]([C])[C]1;109.1017:[C]([C])[C]([C])[C]([C])[C][C];125.0965:[C]([C][C]([C])[C][C]=O)[C][C] 336.23005950399994 CNP0392807 C20H32O4 81.0702:[C6H11-2H]+;89.0597:[C4H7O2+H]+H+;93.07:[C7H9]+;95.0851:[C7H9+H]+H+;109.1017:[C8H15-2H]+;125.0965:[C8H12O]+H+ UHFFFAOYSA LGKWFTJHZPDXFD 62.19294478309956 81.0702_293.0;89.0597_592.7;93.07_293.0;95.0851_526.1;109.1017_446.2;125.0965_379.6 6 19 1299 1299_CNP0392807 0.0008612227364836999 0.5868767117102396 InChI=1S/C20H32O4/c1-14-5-8-17-19(2,10-4-11-20(17,3)18(23)24)16(14)7-6-15(13-22)9-12-21/h5,9,16-17,21-22H,4,6-8,10-13H2,1-3H3,(H,23,24) 1044.0;448.0;1244.0;1044.0;1044.0;1308.0 2 81.0702:[C][C]=C([C])[C][C];89.0597:[C]([C]=[C][C][O])[O];93.07:[C]([C])[C]C([C])=[C][C];95.0851:[C]([C])[C]C([C])=[C][C];109.1017:[C]1[C][C][C]([C])[C][C]1[C];125.0965:[C]([C]C(=[C])[C][O])[C][C][C] 336.23005950399994 CNP0110405 C20H32O4 81.0702:[C6H9]+;89.0597:[C4H7O2+H]+H+;93.07:[C7H11-2H]+;95.0851:[C7H11]+;109.1017:[C8H12]+H+;125.0965:[C8H12O]+H+ UHFFFAOYSA NVNBXFPYJOINAR 62.11349709352892 81.0702_293.0;89.0597_592.7;93.07_293.0;95.0851_526.1;109.1017_446.2;125.0965_379.6 6 19 1299 1299_CNP0110405 0.0008813242231890255 0.5850607514400598 InChI=1S/C20H32O4/c1-13(10-18(23)24)7-9-20(4)14(2)17(22)11-16-15(20)6-5-8-19(16,3)12-21/h11,13-15,21H,5-10,12H2,1-4H3,(H,23,24) 1156.0;448.0;1308.0;1244.0;1244.0;960.0 2 81.0702:[C][C][C][C]([C])[C];89.0597:[C]([C])[C]C(=O)[O];93.07:[C]1[C][C][C]([C])[C][C]1;95.0851:[C]([C][C]([C])[C])[C][C];109.1017:[C]([C][C][C])[C]([C])[C][C];125.0965:[C]1[C][C]C([C])([C][O])[C][C]1 336.23005950399994 CNP0124563 C20H32O4 81.0702:[C6H10-H]+;89.0597:[C4H7O2+H]+H+;93.07:[C7H9]+;95.0851:[C7H13-2H]+;109.1017:[C8H15-2H]+;125.0965:[C8H13O]+ UHFFFAOYSA NMAKPYRBEIRSSB 61.92130060538565 81.0702_293.0;89.0597_592.7;93.07_293.0;95.0851_526.1;109.1017_446.2;125.0965_379.6 6 19 1299 1299_CNP0124563 0.0008114370227527023 0.5839892649935888 InChI=1S/C20H32O4/c1-14-7-11-20(18(23)24)15(2)5-4-6-17(20)19(14,3)10-8-16(13-22)9-12-21/h9,14,17,21-22H,2,4-8,10-13H2,1,3H3,(H,23,24) 1244.0;448.0;1044.0;1244.0;1244.0;1056.0 2 81.0702:[C]([C])([C])[C]([C])[C];89.0597:[C]([C]=[C][C][O])[O];93.07:[C]1[C][C][C][C]C1=[C];95.0851:[C][C][C]([C])[C]([C])[C];109.1017:[C]([C])[C]([C])[C]([C])[C][C];125.0965:[C]([C]C(=[C][C])[C][O])[C][C] 336.230059504 CNP0125703 C20H32O4 81.0702:[C6H11-2H]+;89.0597:[C4H7O2+H]+H+;93.07:[C7H8]+H+;95.0851:[C7H13-2H]+;109.1017:[C8H15-2H]+;125.0965:[C8H12O]+H+ UHFFFAOYSA HVZFLMOCARQHTL 61.80789728071686 81.0702_293.0;89.0597_592.7;93.07_293.0;95.0851_526.1;109.1017_446.2;125.0965_379.6 6 19 1299 1299_CNP0125703 0.000857598693207942 0.5839892649935888 InChI=1S/C20H32O4/c1-13(12-17(21)22)9-11-19(3)14(2)7-8-16-15(19)6-5-10-20(16,4)18(23)24/h6,13-14,16H,5,7-12H2,1-4H3,(H,21,22)(H,23,24) 1244.0;448.0;1044.0;1244.0;1244.0;1056.0 2 81.0702:[C]([C])[C]([C])[C][C];89.0597:[C]([C])[C]C(=O)[O];93.07:[C]=1[C][C][C]([C])[C][C]1;95.0851:[C][C][C]([C])[C]([C])[C];109.1017:[C][C][C]([C])[C]([C])[C][C];125.0965:[C]([C][C]([C])[C][C]=O)[C][C] 336.230059504 CNP0324025 C20H32O4 81.0702:[C6H11-2H]+;89.0597:[C4H7O2+H]+H+;93.07:[C7H8]+H+;95.0851:[C7H13-2H]+;109.1017:[C8H15-2H]+;125.0965:[C8H12O]+H+ UHFFFAOYSA RGUIVLSKJWVPDX 61.80789728071686 81.0702_293.0;89.0597_592.7;93.07_293.0;95.0851_526.1;109.1017_446.2;125.0965_379.6 6 19 1299 1299_CNP0324025 0.000863756963457381 0.5839892649935888 InChI=1S/C20H32O4/c1-13-7-8-15-14(6-5-9-19(15,3)17(22)23)18(13,2)10-11-20(4)16(12-21)24-20/h6,13,15-16,21H,5,7-12H2,1-4H3,(H,22,23) 1244.0;448.0;1044.0;1244.0;1244.0;1056.0 2 81.0702:[C]([C])([C])[C]([C])[C];89.0597:[C]1([C][O])[C]([C])O1;93.07:[C]=1[C][C][C]([C])[C][C]1;95.0851:[C][C][C]([C])[C]([C])[C];109.1017:[C]=1[C][C][C]([C])[C]([C])[C]1;125.0965:[C]([C][C][C])C1([C])[C]([C])O1 336.23005950399994 CNP0425677 C20H32O4 81.0702:[C6H11-2H]+;89.0597:[C4H7O2+H]+H+;93.07:[C7H8]+H+;95.0851:[C7H13-2H]+;109.1017:[C8H10+2H]+H+;125.0965:[C8H12O]+H+ UHFFFAOYSA PXQKBOHFGHAWEW 61.80789728071686 81.0702_293.0;89.0597_592.7;93.07_293.0;95.0851_526.1;109.1017_446.2;125.0965_379.6 6 19 1299 1299_CNP0425677 0.0010430356966469592 0.5815118371576045 InChI=1S/C20H32O4/c1-13(12-17(21)22)9-11-19(3)14(2)7-8-16-15(19)6-5-10-20(16,4)18(23)24/h8,13-15H,5-7,9-12H2,1-4H3,(H,21,22)(H,23,24) 1244.0;448.0;1308.0;1244.0;1144.0;1056.0 2 81.0702:[C]([C])[C]([C])[C][C];89.0597:[C]([C])[C]C(=O)[O];93.07:[C]1[C][C][C]([C])[C][C]1;95.0851:[C]([C][C]([C])[C])[C][C];109.1017:[C]=1[C][C]([C])[C]([C])[C][C]1;125.0965:[C]([C][C]([C])[C][C]=O)[C][C] 336.230059504 CNP0300016 C20H32O4 81.0702:[C6H11-2H]+;89.0597:[C4H7O2+H]+H+;93.07:[C7H9]+;95.0851:[C7H13-2H]+;109.1017:[C8H11+H]+H+;125.0965:[C8H12O]+H+ UHFFFAOYSA KPNOVUFTQDKPIM 61.54569279446044 81.0702_293.0;89.0597_592.7;93.07_293.0;95.0851_526.1;109.1017_446.2;125.0965_379.6 6 19 1299 1299_CNP0300016 0.00085786595763039 0.5802110972137146 InChI=1S/C20H32O4/c1-13-6-5-10-19(3,21)16-9-11-20(4,22)18(24-16)17-15(8-7-13)14(2)12-23-17/h6,16-18,21-22H,5,7-12H2,1-4H3 796.0;1504.0;1156.0;796.0;1056.0;796.0 2 81.0702:[C]([C][C])=C([C])[C];89.0597:C([C])([C])([C][O])[O];93.07:[C]([C][C][C][C])=[C][C];95.0851:[C]([C][C])=C([C])[C][C];109.1017:[C]([C][C][C][C])=C([C])[C];125.0965:[C]([C][C][C]([C])[O])=C([C])[C] 336.23005950399994 CNP0162427 C20H32O4 81.0702:[C6H10-H]+;89.0597:[C4H7O2+H]+H+;93.07:[C7H10-H]+;95.0851:[C7H12-H]+;109.1017:[C8H12]+H+;125.0965:[C8H14O-H]+ UHFFFAOYSA IWAZJOCYOQRZDC 61.408025878884935 81.0702_293.0;89.0597_592.7;93.07_293.0;95.0851_526.1;109.1017_446.2;125.0965_379.6 6 19 1299 1299_CNP0162427 0.0006216406081106074 0.5789538420743319 InChI=1S/C20H32O4/c1-2-3-6-9-15-12-13-17-16(18(21)14-19(17)22)10-7-4-5-8-11-20(23)24-15/h4,7,12-13,15-19,21-22H,2-3,5-6,8-11,14H2,1H3 796.0;1492.0;1256.0;1044.0;808.0;808.0 2 81.0702:[C]([C]=[C][C])[C][C];89.0597:[C]([C][C][O])([C])[O];93.07:[C]([C])[C][C][C][C]=[C];95.0851:[C]([C]=[C][C][C])[C][C];109.1017:[C]([C])[C][C][C][C][C]=[C];125.0965:[C]([C])[C][C][C][C]([C]=[C])[O] 336.230059504 CNP0348021 C20H32O4 81.0702:[C6H10-H]+;89.0597:[C4H7O2+H]+H+;93.07:[C7H11-2H]+;95.0851:[C7H11]+;109.1017:[C8H14-H]+;125.0965:[C8H14O-H]+ UHFFFAOYSA UTLCNJREJFJDLH 61.27496128135081 81.0702_293.0;89.0597_592.7;93.07_293.0;95.0851_526.1;109.1017_446.2;125.0965_379.6 6 19 1299 1299_CNP0348021 0.0008809029081937511 0.5772000835764697 InChI=1S/C20H32O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h12-18,21H,2-11H2,1H3,(H,23,24) 808.0;448.0;1072.0;708.0;896.0 2 81.0702:[C]([C])[C][C][C][C];89.0597:[C]([C])[C]C(=O)[O];95.0851:[C]([C])[C][C][C][C][C];109.1017:[C]([C])[C][C][C][C][C]=[C];125.0965:[C]([C])[C][C]1[C][C]=[C]C1=O 336.230059504 CNP0177052 C20H32O4 81.0702:[C6H10-H]+;89.0597:[C4H7O2+H]+H+;95.0851:[C7H12-H]+;109.1017:[C8H13]+;125.0965:[C8H10O+2H]+H+ UHFFFAOYSA BGKHCLZFGPIKKU 61.08934806619652 81.0702_293.0;89.0597_592.7;95.0851_526.1;109.1017_446.2;125.0965_379.6 5 19 1299 1299_CNP0177052 0.0007231393738113136 0.5747625743581932 InChI=1S/C20H32O4/c1-14-5-4-6-17-19(3,9-7-16(12-22)8-10-21)15(2)11-18(24)20(14,17)13-23/h5,8,13,15,17-18,21-22,24H,4,6-7,9-12H2,1-3H3 1244.0;448.0;1044.0;1144.0;1639.0;1056.0 2 81.0702:[C]([C])([C])[C]([C])[C];89.0597:[C]([C]=[C][C][O])[O];93.07:[C]=1[C][C][C][C]C1[C];95.0851:[C]=1[C][C][C][C]C1[C];109.1017:[C]=1[C][C][C][C]([C])C1[C];125.0965:[C]([C]C(=[C][C])[C][O])[C][C] 336.23005950399994 CNP0079714 C20H32O4 81.0702:[C6H11-2H]+;89.0597:[C4H7O2+H]+H+;93.07:[C7H9]+;95.0851:[C7H9+H]+H+;109.1017:[C8H10+2H]+H+;125.0965:[C8H12O]+H+ UHFFFAOYSA JKSJOWDOIVGTKY 60.83136846209253 81.0702_293.0;89.0597_592.7;93.07_293.0;95.0851_526.1;109.1017_446.2;125.0965_379.6 6 19 1299 1299_CNP0079714 0.00081268267946379 0.5736489721866233 InChI=1S/C20H32O4/c1-12(8-18(23)24)6-7-19(4)14(3)16(22)11-20(5)13(2)9-15(21)10-17(19)20/h9,12,14,16-17,22H,6-8,10-11H2,1-5H3,(H,23,24) 1244.0;448.0;1492.0;1244.0;1244.0;1056.0 2 81.0702:[C]([C])[C]([C])[C][C];89.0597:[C]([C])[C]C(=O)[O];93.07:C([C])(=[C])[C]([C])[C][C];95.0851:[C]([C][C]([C])[C])[C][C];109.1017:[C]([C][C][C])[C]([C])[C][C];125.0965:[C]([C][C]([C])[C][C]=O)[C][C] 336.230059504 CNP0306681 C20H32O4 81.0702:[C6H11-2H]+;89.0597:[C4H7O2+H]+H+;93.07:[C7H10-H]+;95.0851:[C7H13-2H]+;109.1017:[C8H15-2H]+;125.0965:[C8H12O]+H+ UHFFFAOYSA DROWFFWPWNOZDP 60.71350771916819 81.0702_293.0;89.0597_592.7;93.07_293.0;95.0851_526.1;109.1017_446.2;125.0965_379.6 6 19 1299 1299_CNP0306681 0.0008276715075393012 0.5728405166885622 InChI=1S/C20H32O4/c1-12-4-6-18-14(8-12)9-19(23-3)13(2)17(18)7-5-16-10-15(21)11-20(22)24-16/h9,12-13,15-19,21H,4-8,10-11H2,1-3H3 1308.0;1156.0;1044.0;960.0;696.0;1144.0 2 81.0702:[C]1[C][C][C][C][C]1;89.0597:[C]([C][C]([C])[O])[O];93.07:[C]1[C][C][C]C(=[C])[C]1;95.0851:[C]1[C][C]([C])[C][C][C]1;109.1017:[C]1[C][C]([C])[C]C(=[C])[C]1;125.0965:[C]1([C])[C][C][C]=[C][C]1O[C] 336.23005950399994 CNP0087451 C20H32O4 81.0702:[C6H8]+H+;89.0597:[C4H7O2+H]+H+;93.07:[C7H9]+;95.0851:[C7H11]+;109.1017:[C8H12]+H+;125.0965:[C8H11O+H]+H+ UHFFFAOYSA KDQCNOMWAKRNFL 60.627942902526 81.0702_293.0;89.0597_592.7;93.07_293.0;95.0851_526.1;109.1017_446.2;125.0965_379.6 6 19 1299 1299_CNP0087451 0.0010214418206092222 0.5719319903011282 InChI=1S/C20H32O4/c1-13-7-9-17-19(3,10-5-11-20(17,4)18(23)24)15(13)8-6-14(2)16(22)12-21/h6,15-17,21-22H,1,5,7-12H2,2-4H3,(H,23,24) 1044.0;612.0;1044.0;1144.0;1044.0;1244.0 2 81.0702:[C][C]C(=[C])[C][C];89.0597:[C]([C])[C]([C][O])[O];93.07:[C]([C]=[C][C])[C][C]=[C];95.0851:[C]([C]=[C][C])[C][C]=[C];109.1017:[C]1[C][C][C]([C])[C][C]1[C];125.0965:[C]([C]=C([C])[C][O])[C][C]=[C] 336.23005950399994 CNP0217878 C20H32O4 81.0702:[C6H9]+;89.0597:[C4H8O2]+H+;93.07:[C7H9]+;95.0851:[C7H9+H]+H+;109.1017:[C8H12]+H+;125.0965:[C8H10O+2H]+H+ UHFFFAOYSA WLFLBHYDHMQULZ 60.53178684453415 81.0702_293.0;89.0597_592.7;93.07_293.0;95.0851_526.1;109.1017_446.2;125.0965_379.6 6 19 1299 1299_CNP0217878 0.0008609053619254175 0.5712074760623136 InChI=1S/C20H32O4/c1-2-3-4-5-6-7-10-16-17(19(22)14-18(16)21)13-12-15-9-8-11-20(23)24-15/h6-7,12-13,15-19,21-22H,2-5,8-11,14H2,1H3 796.0;1144.0;1244.0;796.0;1044.0;1044.0 2 81.0702:[C]([C])[C][C][C]=[C];89.0597:[C]([C][C][O])([C])[O];93.07:[C]([C])[C][C]=[C][C][C];95.0851:[C]([C])[C][C][C]=[C][C];109.1017:[C]([C])[C][C][C]=[C][C][C];125.0965:[C]([C])[C][C]=[C][C][C][C][O] 336.230059504 CNP0347217 C20H32O4 81.0702:[C6H10-H]+;89.0597:[C4H7O2+H]+H+;93.07:[C7H11-2H]+;95.0851:[C7H12-H]+;109.1017:[C8H13]+;125.0965:[C8H13O]+ UHFFFAOYSA AWRLHDHWBSHXSP 60.45510615135126 81.0702_293.0;89.0597_592.7;93.07_293.0;95.0851_526.1;109.1017_446.2;125.0965_379.6 6 19 1299 1299_CNP0347217 0.0008376436137113029 0.56951506580582 InChI=1S/C20H32O4/c1-13(11-18(23)24)5-7-15-14(2)6-8-16-19(15,3)10-9-17(22)20(16,4)12-21/h11,15-17,21-22H,2,5-10,12H2,1,3-4H3,(H,23,24) 1044.0;696.0;1244.0;1044.0;1144.0;1044.0 2 81.0702:[C][C]C(=[C])[C][C];89.0597:[C]([C])([C][O])[C][O];93.07:[C]([C])[C]C(=[C])[C][C];95.0851:[C]([C])[C]C(=[C])[C][C];109.1017:[C]1[C]C(=[C])[C][C]([C])[C]1;125.0965:[C]1[C][C]([C]([C])[C][C]1[C])[O] 336.230059504 CNP0108558 C20H32O4 81.0702:[C6H9]+;89.0597:[C4H8O2]+H+;93.07:[C7H11-2H]+;95.0851:[C7H11]+;109.1017:[C8H11+H]+H+;125.0965:[C8H12O]+H+ UHFFFAOYSA TUWYNYPQCCGTMJ 60.27598587370141 81.0702_293.0;89.0597_592.7;93.07_293.0;95.0851_526.1;109.1017_446.2;125.0965_379.6 6 19 1299 1299_CNP0108558 0.0006971403838909104 0.5691011360959736 InChI=1S/C20H32O4/c1-13(2)7-5-8-14(3)9-6-10-15(4)18-17(22)11-16(12-21)19(23)20(18)24/h5-6,8-11,13-14,17-24H,7,12H2,1-4H3 696.0;1508.0;796.0;696.0;960.0;1508.0 2 81.0702:[C](=[C])[C]([C])[C]=[C];89.0597:[C]([C])([C][C][O])[O];93.07:[C][C]=[C][C]([C])[C]=[C];95.0851:[C][C]=[C][C]([C])[C]=[C];109.1017:[C]([C]=[C][C]([C])[C])[C][C];125.0965:[C]=[C][C]=C([C])[C][C]([C])[O] 336.23005950399994 CNP0158153 C20H32O4 81.0702:[C6H8]+H+;89.0597:[C4H6O2+2H]+H+;93.07:[C7H10-H]+;95.0851:[C7H10]+H+;109.1017:[C8H13]+;125.0965:[C8H10O+2H]+H+ UHFFFAOYSA RLFDVGHDISQUKQ 60.23217663520812 81.0702_293.0;89.0597_592.7;93.07_293.0;95.0851_526.1;109.1017_446.2;125.0965_379.6 6 19 1299 1299_CNP0158153 0.000586804437786036 0.567800908939893 InChI=1S/C16H26N6O2/c17-8-13-9-22(19-18-13)10-14-7-12-1-2-21(14)11-15(12)16(23)20-3-5-24-6-4-20/h9,12,14-15H,1-8,10-11,17H2/p+2 896.0;1718.0;610.0 2 107.0713:[C]1[C][C]2[C][C]N1[C][C]2;125.0965:[C]1[C][C][C][C]([C][n])N1[C];151.0968:[C]1[C][C]2[C][C]([C])N1[C][C]2[C]=O 336.22627697618003 CNP0069462 C16H28N6O2+2 107.0713:[C7H11N-2H]+;125.0965:[C7H12N2]+H+;151.0968:[C9H13NO]+ UHFFFAOYSA RCTYIEXURHIOKP 60.09456399175394 107.0713_452.9;125.0965_379.6;151.0968_666.0 3 19 1299 1299_CNP0069462 0.0005135602021505151 0.5673328953893366 InChI=1S/C20H32O4/c1-10(2)13-7-6-11(3)17-15-8-12(4)14(21)9-16(22)20(5,23)19(24-15)18(13)17/h6,10,13-19,21-23H,4,7-9H2,1-3,5H3 1404.0;696.0;1044.0;1044.0;796.0;1504.0 2 81.0702:C([C])(=[C])[C][C][C];89.0597:[C]([C])([C]([C])[O])[O];93.07:[C]1[C]=C([C])[C][C][C]1;95.0851:[C]([C]=[C][C])[C][C][C];109.1017:[C]([C]=[C][C])[C][C]([C])[C];125.0965:[C]([C])([C])[C][C][C][C]([C])[O] 336.23005950399994 CNP0119196 C20H32O4 81.0702:[C6H8]+H+;89.0597:[C4H8O2]+H+;93.07:[C7H9]+;95.0851:[C7H11]+;109.1017:[C8H14-H]+;125.0965:[C8H14O-H]+ UHFFFAOYSA PMIONIXTNXHIOX 60.045030660933065 81.0702_293.0;89.0597_592.7;93.07_293.0;95.0851_526.1;109.1017_446.2;125.0965_379.6 6 19 1299 1299_CNP0119196 0.0007037913931652371 0.5659854322185913 InChI=1S/C20H32O4/c1-13(7-11-18(21)22)6-9-16-14(2)8-10-17-15(19(23)24)5-4-12-20(16,17)3/h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nChI=1S/C20H32O4/c1-12(10-21)16-18(24)17(23)15-9-14-13(11-22)5-4-6-19(14,2)7-8-20(15,16)3/h9,12,16-18,21-24H,4-8,10-11H2,1-3H3 1492.0;1144.0;1044.0;1144.0;1244.0;696.0 2 81.0702:[C]([C][C][C])[C][C];89.0597:[C]([C][O])[C][C][O];93.07:[C]1[C][C][C]([C])[C]=[C]1;95.0851:[C]1[C][C][C]([C])[C]=[C]1;109.1017:[C]1[C][C]C([C])([C])[C]=[C]1;125.0965:[C]1[C][C][C]([C])[C]=C1[C][O] 336.230059504 CNP0253711 C20H32O4 81.0702:[C6H10-H]+;89.0597:[C4H7O2+H]+H+;93.07:[C7H9]+;95.0851:[C7H9+H]+H+;109.1017:[C8H10+2H]+H+;125.0965:[C8H12O]+H+ UHFFFAOYSA MLRHGLBUEINMPQ 59.59013560861686 81.0702_293.0;89.0597_592.7;93.07_293.0;95.0851_526.1;109.1017_446.2;125.0965_379.6 6 19 1299 1299_CNP0253711 0.0006052871432235981 0.562153269335996 InChI=1S/C20H32O4/c1-12(2)8-13-9-14(10-21)15-4-6-19(3)11-20(24,7-5-16(19)22)17(15)18(13)23/h8-9,13,15-18,21-24H,4-7,10-11H2,1-3H3 960.0;1492.0;1044.0;1144.0;1256.0;696.0 2 81.0702:C([C])([C])=[C][C][C];89.0597:[C]([C][C][O])[C][O];93.07:C([C])([C])=[C][C][C]=[C];95.0851:C([C])([C])=[C][C][C]=[C];109.1017:C([C])([C])=[C][C][C]=[C][C];125.0965:C([C])([C])=[C][C][C]=[C][C][O] 336.23005950399994 CNP0190899 C20H32O4 81.0702:[C6H9]+;89.0597:[C4H7O2+H]+H+;93.07:[C7H9]+;95.0851:[C7H9+H]+H+;109.1017:[C8H10+2H]+H+;125.0965:[C8H12O]+H+ UHFFFAOYSA QJNNQAWDYFHGRK 59.496832578797225 81.0702_293.0;89.0597_592.7;93.07_293.0;95.0851_526.1;109.1017_446.2;125.0965_379.6 6 19 1299 1299_CNP0190899 0.000615321982156021 0.5618599151901761 InChI=1S/C20H32O4/c1-11(2)13-7-6-12(3)20-9-8-19(5,24-20)15-14(21)10-18(4,22)16(15)17(13)23-20/h11,13-17,21-22H,3,6-10H2,1-2,4-5H3 1416.0;696.0;1244.0;1044.0;796.0;1504.0 2 81.0702:[C]([C])[C]C(=[C])[C];89.0597:[C]([C][C]([C])[O])[O];93.07:[C]([C][C]=[C])[C][C][C];95.0851:[C]([C][C]=[C])[C][C][C];109.1017:[C]([C][C]=[C])[C][C]([C])[C];125.0965:C(=[C])([C])[C]([C])O[C]([C])[C] 336.230059504 CNP0202453 C20H32O4 81.0702:[C6H8]+H+;89.0597:[C4H8O2]+H+;93.07:[C7H11-2H]+;95.0851:[C7H11]+;109.1017:[C8H14-H]+;125.0965:[C8H11O+H]+H+ UHFFFAOYSA ANYKNXWCXOFDOJ 59.46578474282047 81.0702_293.0;89.0597_592.7;93.07_293.0;95.0851_526.1;109.1017_446.2;125.0965_379.6 6 19 1299 1299_CNP0202453 0.000608073572024374 0.5604867714394967 InChI=1S/C20H32O4/c1-12-6-7-15-17(12)18-14(9-16(23)20(15,18)3)13(10-21)5-4-8-19(2,24)11-22/h4-5,8,12,14-18,21-24H,6-7,9-11H2,1-3H3 796.0;612.0;1492.0;1392.0;1144.0;1144.0 2 81.0702:[C]1[C][C]([C])[C][C]1;89.0597:C([C])([C])([C][O])[O];93.07:[C]([C])[C]1[C][C]([C])[C]1;95.0851:[C]([C])([C])[C]([C][C])[C];109.1017:[C]1[C][C][C]2[C]1[C]([C])[C]2;125.0965:[C]1[C][C](C2([C])[C][C][C]12)[O] 336.230059504 CNP0223236 C20H32O4 81.0702:[C6H10-H]+;89.0597:[C4H8O2]+H+;93.07:[C7H10-H]+;95.0851:[C7H11]+;109.1017:[C8H11+H]+H+;125.0965:[C8H11O+H]+H+ UHFFFAOYSA GIAJQQXGPSGSCL 59.32045479759521 81.0702_293.0;89.0597_592.7;93.07_293.0;95.0851_526.1;109.1017_446.2;125.0965_379.6 6 19 1299 1299_CNP0223236 0.0005998571117682373 0.5604867714394967 InChI=1S/C20H32O4/c1-11-5-6-14-17(11)18-13(9-16(23)20(14,18)4)12(2)15(22)7-8-19(3,24)10-21/h7-8,11,13-18,21-24H,2,5-6,9-10H2,1,3-4H3 796.0;612.0;1492.0;1392.0;1144.0;1144.0 2 81.0702:[C]1[C][C]([C])[C][C]1;89.0597:C([C])([C])([C][O])[O];93.07:[C]([C])[C]1[C][C]([C])[C]1;95.0851:[C]([C])([C])[C]([C][C])[C];109.1017:[C]1[C][C][C]2[C]1[C]([C])[C]2;125.0965:[C]1[C][C](C2([C])[C][C][C]12)[O] 336.230059504 CNP0301938 C20H32O4 81.0702:[C6H10-H]+;89.0597:[C4H8O2]+H+;93.07:[C7H10-H]+;95.0851:[C7H11]+;109.1017:[C8H11+H]+H+;125.0965:[C8H11O+H]+H+ UHFFFAOYSA UKLXBKNTSRRSJH 59.32045479759521 81.0702_293.0;89.0597_592.7;93.07_293.0;95.0851_526.1;109.1017_446.2;125.0965_379.6 6 19 1299 1299_CNP0301938 0.0006181472889429835 0.5599994389055036 InChI=1S/C20H32O4/c1-13-5-8-19(22)20(4,23)10-9-17(21)14(2)6-7-16-15(3)12-24-18(16)11-13/h11,17-19,21-23H,2,5-10,12H2,1,3-4H3 1056.0;696.0;1044.0;1056.0;1504.0;1056.0 2 81.0702:[C][C][C]C(=[C])[C];89.0597:[C]([C])([C]([C])[O])[O];93.07:[C]([C][C]=[C])[C]=[C][C];95.0851:[C][C]C(=[C])[C][C][C];109.1017:[C]([C][C]=[C])[C]=C([C])[C];125.0965:[C]([C]C([C])=[C])[C][C]([C])[O] 336.230059504 CNP0210466 C20H32O4 81.0702:[C6H8]+H+;89.0597:[C4H8O2]+H+;93.07:[C7H9]+;95.0851:[C7H10]+H+;109.1017:[C8H11+H]+H+;125.0965:[C8H12O]+H+ UHFFFAOYSA RAUBSCWQZYSZOV 59.26887679606649 81.0702_293.0;89.0597_592.7;93.07_293.0;95.0851_526.1;109.1017_446.2;125.0965_379.6 6 19 1299 1299_CNP0210466 0.000658336084197915 0.5598871120037351 InChI=1S/C20H32O4/c1-11(2)14-7-6-12(3)17-16-10-13(4)15(24-22)8-9-20(5,21)19(23-16)18(14)17/h11,14-19,21-22H,3-4,6-10H2,1-2,5H3 1056.0;1504.0;1044.0;1044.0;796.0;1056.0 2 81.0702:[C][C][C]C(=[C])[C];89.0597:C([C])([C])([C][O])[O];93.07:[C]1[C]C(=[C])[C][C][C]1;95.0851:[C]([C][C]=[C])[C][C][C];109.1017:[C]([C][C]=[C])[C][C]([C])[C];125.0965:[C]([C][C]C(=[C])[C])[C]([C])[O] 336.230059504 CNP0256158 C20H32O4 81.0702:[C6H9]+;89.0597:[C4H7O2+H]+H+;93.07:[C7H9]+;95.0851:[C7H11]+;109.1017:[C8H14-H]+;125.0965:[C8H13O]+ UHFFFAOYSA YTDPGSFBSYYROT 59.25698841040166 81.0702_293.0;89.0597_592.7;93.07_293.0;95.0851_526.1;109.1017_446.2;125.0965_379.6 6 19 1299 1299_CNP0256158 0.0006232310524950721 0.5588165315967991 InChI=1S/C20H32O4/c1-13(2)15-6-5-14-11-19(3,17(22)12-21)9-7-16(14)20(15,4)10-8-18(23)24/h5,15-17,21-22H,1,6-12H2,2-4H3,(H,23,24) 960.0;696.0;1244.0;1044.0;1044.0;1408.0 2 81.0702:[C]([C])[C]C(=[C])[C];89.0597:[C]([C][O])([C][C])[O];93.07:C(=[C])([C])[C][C]([C])[C];95.0851:C(=[C])([C])[C][C]([C])[C];109.1017:C(=[C])([C])[C]([C])[C]([C])[C];125.0965:[C]1[C][C][C][C]C1([C])[C][O] 336.23005950399994 CNP0249895 C20H32O4 81.0702:[C6H9]+;89.0597:[C4H8O2]+H+;93.07:[C7H11-2H]+;95.0851:[C7H11]+;109.1017:[C8H13]+;125.0965:[C8H11O+H]+H+ UHFFFAOYSA JSBZFPHNWYOFON 59.1436809785889 81.0702_293.0;89.0597_592.7;93.07_293.0;95.0851_526.1;109.1017_446.2;125.0965_379.6 6 19 1299 1299_CNP0249895 0.0008659180335331464 0.5568591222428033 InChI=1S/C20H32O4/c1-18(16(22)12-21)10-7-14-13(11-18)5-6-15-19(14,2)8-4-9-20(15,3)17(23)24/h11,14-16,21-22H,4-10,12H2,1-3H3,(H,23,24) 1492.0;696.0;1044.0;1144.0;1044.0;1244.0 2 81.0702:[C][C][C][C]([C])[C];89.0597:[C]([C][O])([C][C])[O];93.07:[C]1[C][C][C]=[C][C]1[C];95.0851:[C]1[C][C][C]=[C][C]1[C];109.1017:[C]1[C][C][C]([C])[C][C]1[C];125.0965:[C]1[C][C][C]=[C]C1([C])[C][O] 336.230059504 CNP0121302 C20H32O4 81.0702:[C6H10-H]+;89.0597:[C4H8O2]+H+;93.07:[C7H9]+;95.0851:[C7H9+H]+H+;109.1017:[C8H12]+H+;125.0965:[C8H10O+2H]+H+ UHFFFAOYSA WAAAXBUXRHPPKH 58.93651388915718 81.0702_293.0;89.0597_592.7;93.07_293.0;95.0851_526.1;109.1017_446.2;125.0965_379.6 6 19 1299 1299_CNP0121302 0.0009166188193782086 0.5553437764226181 InChI=1S/C20H32O4/c21-15-17-12-13-18(14-17)19(16-22)10-8-6-4-2-1-3-5-7-9-11-20(23)24/h5,7,14,16,18-19,21H,1-4,6,8-13,15H2,(H,23,24) 696.0;896.0;696.0;696.0;696.0 2 81.0702:[C]([C])[C]=[C][C][C];93.07:[C][C][C][C]=[C][C][C];95.0851:[C][C][C][C]=[C][C][C];109.1017:[C]([C][C][C]=[C][C][C])[C];125.0965:[C]1[C]C(=[C][C]1[C][C])[C][O] 336.23005950399994 CNP0110990 C20H32O4 81.0702:[C6H9]+;93.07:[C7H11-2H]+;95.0851:[C7H11]+;109.1017:[C8H13]+;125.0965:[C8H12O]+H+ UHFFFAOYSA RLKSPRZGPMMLAL 58.77613364860636 81.0702_293.0;93.07_293.0;95.0851_526.1;109.1017_446.2;125.0965_379.6 5 19 1299 1299_CNP0110990 0.0008535278664801153 0.5546343314734339 InChI=1S/C20H32O4/c1-14-4-3-5-17-19(8-6-16(12-22)7-9-21)13-24-20(17,11-14)18(23)10-15(19)2/h4,7,15,17-18,21-23H,3,5-6,8-13H2,1-2H3 796.0;448.0;1504.0;1392.0;1504.0;1392.0 2 81.0702:[C]([C][C])=C([C])[C];89.0597:[C]([C]=[C][C][O])[O];93.07:[C]([C][C])=C([C])[C][C];95.0851:[C]([C][C][C])=C([C])[C];109.1017:[C]([C])[C][C][C]C([C])=[C];125.0965:[C]([C][C])=C([C])[C][C]O[C] 336.230059504 CNP0334188 C20H32O4 81.0702:[C6H10-H]+;89.0597:[C4H7O2+H]+H+;93.07:[C7H10-H]+;95.0851:[C7H11]+;109.1017:[C8H11+H]+H+;125.0965:[C8H12O]+H+ UHFFFAOYSA JRXVBCYCCXXJHE 58.70104784964739 81.0702_293.0;89.0597_592.7;93.07_293.0;95.0851_526.1;109.1017_446.2;125.0965_379.6 6 19 1299 1299_CNP0334188 0.0006839900466196581 0.5525878049016125 InChI=1S/C20H32O4/c1-12(2)10-18(21)24-17-7-9-20(5)8-6-15(13(3)19(22)23)11-16(20)14(17)4/h12-13,15-17H,4,6-11H2,1-3,5H3,(H,22,23) 1144.0;908.0;1244.0;1044.0;1044.0;1156.0 2 81.0702:[C][C][C]([C])[C][C];89.0597:[C]([C])[C]C(=O)[O];93.07:[C]1[C][C][C][C][C]1[C];95.0851:[C]1[C][C][C][C][C]1[C];109.1017:[C]1[C][C][C][C]C1([C])[C];125.0965:[C]1[C][C](C(=[C])[C][C]1[C])[O] 336.230059504 CNP0354325 C20H32O4 81.0702:[C6H10-H]+;89.0597:[C4H6O2+2H]+H+;93.07:[C7H11-2H]+;95.0851:[C7H11]+;109.1017:[C8H13]+;125.0965:[C8H11O+H]+H+ UHFFFAOYSA QRGVSAHKJSORLR 58.48444882683012 81.0702_293.0;89.0597_592.7;93.07_293.0;95.0851_526.1;109.1017_446.2;125.0965_379.6 6 19 1299 1299_CNP0354325 0.0011359578667281681 0.5520231971398846 InChI=1S/C20H32O4/c1-18(17(24)11-21)7-6-15-13(8-18)4-5-16-19(2,12-22)9-14(23)10-20(15,16)3/h8,15-17,21-22,24H,4-7,9-12H2,1-3H3 1492.0;696.0;1044.0;1144.0;1144.0;1244.0 2 81.0702:[C][C][C][C]([C])[C];89.0597:[C]([C][O])([C][C])[O];93.07:[C]1[C][C][C]=[C][C]1[C];95.0851:[C]1[C][C][C]=[C][C]1[C];109.1017:[C]1[C][C]C([C])=[C][C]1[C];125.0965:[C]1[C][C][C]=[C]C1([C])[C][O] 336.23005950399994 CNP0338355 C20H32O4 81.0702:[C6H10-H]+;89.0597:[C4H8O2]+H+;93.07:[C7H9]+;95.0851:[C7H9+H]+H+;109.1017:[C8H11+H]+H+;125.0965:[C8H10O+2H]+H+ UHFFFAOYSA DMTGVNZTCBSUQP 58.4246922171925 81.0702_293.0;89.0597_592.7;93.07_293.0;95.0851_526.1;109.1017_446.2;125.0965_379.6 6 19 1299 1299_CNP0338355 0.0007936892829206732 0.5510615565058078 InChI=1S/C20H32O4/c1-17(11-21)4-3-5-18(2)16(17)9-15(23)14-8-13-10-19(14,18)6-7-20(13,24)12-22/h8,13,15-16,21-24H,3-7,9-12H2,1-2H3 1156.0;696.0;1392.0;1592.0;1044.0;1044.0 2 81.0702:[C]([C][C])[C]([C])[C];89.0597:[C]([C])[C]([C][O])[O];93.07:[C][C][C]1[C][C][C]=[C]1;95.0851:[C][C][C]1[C][C][C]=[C]1;109.1017:[C]1[C][C][C]([C])[C][C]1[C];125.0965:[C]1[C][C][C]([C])[C][C]1[C][O] 336.230059504 CNP0293025 C20H32O4 81.0702:[C6H10-H]+;89.0597:[C4H8O2]+H+;93.07:[C7H8]+H+;95.0851:[C7H8+2H]+H+;109.1017:[C8H12]+H+;125.0965:[C8H13O]+ UHFFFAOYSA RUGLMNSDLLANNJ 58.32291468617464 81.0702_293.0;89.0597_592.7;93.07_293.0;95.0851_526.1;109.1017_446.2;125.0965_379.6 6 19 1299 1299_CNP0293025 0.0006060717712197318 0.5495710362951423 InChI=1S/C20H32O4/c1-13(22)24-20(12-21)11-19-9-7-15-16(23)4-3-8-18(15,2)17(19)6-5-14(20)10-19/h14-17,21,23H,3-12H2,1-2H3 1392.0;1639.0;1156.0;1056.0;1056.0;796.0 2 81.0702:[C]1[C][C][C][C][C]1;89.0597:[C]([C])O[C][C][O];93.07:[C]1[C][C][C]([C])[C][C]1;95.0851:[C]1[C][C][C]([C])[C][C]1;109.1017:[C]1[C][C][C]([C])[C]([C])[C]1;125.0965:[C]1[C][C][C]([C])[C]([C])[C]1[O] 336.230059504 CNP0417016 C20H32O4 81.0702:[C6H8]+H+;89.0597:[C4H6O2+2H]+H+;93.07:[C7H10-H]+;95.0851:[C7H10]+H+;109.1017:[C8H12]+H+;125.0965:[C8H14O-H]+ UHFFFAOYSA MQWLNSHLTGYUHR 58.16516192324216 81.0702_293.0;89.0597_592.7;93.07_293.0;95.0851_526.1;109.1017_446.2;125.0965_379.6 6 19 1299 1299_CNP0417016 0.0007391504994428575 0.5459437713054549 InChI=1S/C20H32O4/c1-13(9-18(23)24)5-7-16-14(2)6-8-17-19(3,12-21)10-15(22)11-20(16,17)4/h6,9,15-17,21-22H,5,7-8,10-12H2,1-4H3,(H,23,24) 1044.0;1144.0;1244.0;1044.0;1144.0;1044.0 2 81.0702:[C][C]=C([C])[C][C];89.0597:[C]([C][C][C][O])[O];93.07:[C]([C])[C]C([C])=[C][C];95.0851:[C]([C])[C]C([C])=[C][C];109.1017:[C]1[C]=C([C])[C][C]([C])[C]1;125.0965:[C]([C]=[C][C])[C][C]([C])[C][O] 336.230059504 CNP0358739 C20H32O4 81.0702:[C6H9]+;89.0597:[C4H7O2+H]+H+;93.07:[C7H11-2H]+;95.0851:[C7H11]+;109.1017:[C8H11+H]+H+;125.0965:[C8H13O]+ UHFFFAOYSA OZALBTCYJOTRKW 57.78126167826935 81.0702_293.0;89.0597_592.7;93.07_293.0;95.0851_526.1;109.1017_446.2;125.0965_379.6 6 19 1299 1299_CNP0358739 0.0006999293912768772 0.5455263482818198 InChI=1S/C20H32O4/c1-13(12-18(21)22)8-10-19(4)14(2)9-11-20(5)15(3)16(24-23)6-7-17(19)20/h12,14,16-17,23H,3,6-11H2,1-2,4-5H3,(H,21,22) 1044.0;1144.0;1244.0;1044.0;1156.0;1042.0 2 81.0702:[C]([C])[C]([C])[C]=[C];89.0597:[C]([C][C]O[O])[C];93.07:[C]([C]C([C])=[C])[C][C];95.0851:[C]([C]C([C])=[C])[C][C];109.1017:[C]1[C][C]C(=[C])[C]([C])[C]1;125.0965:[C]1[C][C](C(=[C])[C]([C])[C]1)[O] 336.230059504 CNP0236847 C20H32O4 81.0702:[C6H9]+;89.0597:[C4H7O2+H]+H+;93.07:[C7H11-2H]+;95.0851:[C7H11]+;109.1017:[C8H11+H]+H+;125.0965:[C8H10O+2H]+H+ UHFFFAOYSA NBTVMWBDSHZKCV 57.737082716576055 81.0702_293.0;89.0597_592.7;93.07_293.0;95.0851_526.1;109.1017_446.2;125.0965_379.6 6 19 1299 1299_CNP0236847 0.0006502744702535806 0.5447971479413984 InChI=1S/C20H32O4/c1-7-20(6,24)13-17(21)12-15(4)9-8-10-16(5)19(23)18(22)11-14(2)3/h7,10-11,15,19,23-24H,1,8-9,12-13H2,2-6H3 1160.0;896.0;796.0;796.0;796.0 2 81.0702:[C]([C][C])[C]([C])[C];89.0597:[C]([C][C]([C])[O])=O;95.0851:[C]([C][C]=[C][C])[C][C];109.1017:[C]([C][C]=[C][C])[C]([C])[C];125.0965:[C]([C][C]=C([C])[C][O])[C][C] 336.230059504 CNP0147118 C20H32O4 81.0702:[C6H11-2H]+;89.0597:[C4H6O2+2H]+H+;95.0851:[C7H12-H]+;109.1017:[C8H14-H]+;125.0965:[C8H14O-H]+ UHFFFAOYSA JOFTXFOZCKYIKJ 57.6599060586484 81.0702_293.0;89.0597_592.7;95.0851_526.1;109.1017_446.2;125.0965_379.6 5 19 1299 1299_CNP0147118 0.0007294630317443179 0.5445727653165144 InChI=1S/C20H32O4/c1-6-18(3,24)11-9-14-13(2)7-8-15-19(14,4)12-10-16(21)20(15,5)17(22)23/h6,14-16,21,24H,1-2,7-12H2,3-5H3,(H,22,23) 708.0;1639.0;1156.0;1044.0;1144.0;1044.0 2 81.0702:[C](=[C])[C]([C])[C][C];89.0597:[C]([C])([C][O])[C][O];93.07:[C](=[C])[C]([C])[C][C][C];95.0851:[C][C]C(=[C])[C][C][C];109.1017:[C]1[C]C(=[C])[C][C]([C])[C]1;125.0965:[C]([C][C]C(=[C])[C])[C]([C])[O] 336.230059504 CNP0311549 C20H32O4 81.0702:[C6H9]+;89.0597:[C4H6O2+2H]+H+;93.07:[C7H10-H]+;95.0851:[C7H11]+;109.1017:[C8H11+H]+H+;125.0965:[C8H13O]+ UHFFFAOYSA DFIVSJYPWJTPLZ 57.63615798815852 81.0702_293.0;89.0597_592.7;93.07_293.0;95.0851_526.1;109.1017_446.2;125.0965_379.6 6 19 1299 1299_CNP0311549 0.000745688209703189 0.5428318771166285 InChI=1S/C20H32O4/c1-11(2)13-5-7-19(4)9-15-14(6-8-20(15,24)10-21)12(3)17(22)18(23)16(13)19/h9,11-12,14,17-18,21-24H,5-8,10H2,1-4H3 1144.0;696.0;1308.0;1392.0;1144.0;1244.0 2 81.0702:[C]1[C][C]=[C][C]1[C];89.0597:[C]([C])[C]([C][O])[O];93.07:[C]1[C][C]=[C]C1([C])[C];95.0851:[C][C]C([C]([C])[C])=[C];109.1017:[C]1[C]C([C][C])=[C][C]1[C];125.0965:[C]1[C][C]([C][C])C(=[C])[C]1[O] 336.230059504 CNP0284190 C20H32O4 81.0702:[C6H7+H]+H+;89.0597:[C4H8O2]+H+;93.07:[C7H8]+H+;95.0851:[C7H11]+;109.1017:[C8H11+H]+H+;125.0965:[C8H10O+2H]+H+ UHFFFAOYSA YRIIKHNVPUXWFO 57.45190693169955 81.0702_293.0;89.0597_592.7;93.07_293.0;95.0851_526.1;109.1017_446.2;125.0965_379.6 6 19 1299 1299_CNP0284190 0.0005934284506618143 0.5417520575673126 InChI=1S/C20H32O4/c1-16(7-4-8-17(2)13-14-21)9-5-11-19(20(23)24)12-6-10-18(3)15-22/h7,10-11,13,21-22H,4-6,8-9,12,14-15H2,1-3H3,(H,23,24) 708.0;1072.0;796.0;696.0;696.0 2 81.0702:[C]([C])C([C])=[C][C];93.07:[C][C][C]C([C])=[C][C];95.0851:[C]([C][C])=C([C])[C][C];109.1017:[C]([C][C]C([C])=[C])=[C][C];125.0965:[C]([C][C]C([C])=[C][C][O])=[C] 336.23005950399994 CNP0220870 C20H32O4 81.0702:[C6H9]+;93.07:[C7H10-H]+;95.0851:[C7H12-H]+;109.1017:[C8H12]+H+;125.0965:[C8H12O]+H+ UHFFFAOYSA OBXCDFNUWPCTJI 57.33762165320808 81.0702_293.0;93.07_293.0;95.0851_526.1;109.1017_446.2;125.0965_379.6 5 19 1299 1299_CNP0220870 0.0006314715821824486 0.541714665979933 InChI=1S/C20H32O4/c1-7-12(4)19(22)24-15-10-13(5)14-8-9-20(6,23)17(14)18(21)16(15)11(2)3/h7,11,15-18,21,23H,8-10H2,1-6H3 1256.0;1144.0;1492.0;1392.0;1420.0;696.0 2 81.0702:[C]([C])([C])[C][C][C];89.0597:[C]([C][C]([C])[O])[O];93.07:[C][C]C(=C([C])[C])[C];95.0851:[C][C]C(=C([C])[C])[C];109.1017:[C]([C])([C])[C][C][C][C][C];125.0965:[C]1[C]C(=[C][C])[C]C1([C])[O] 336.230059504 CNP0132096 C20H32O4 81.0702:[C6H11-2H]+;89.0597:[C4H7O2+H]+H+;93.07:[C7H10-H]+;95.0851:[C7H10]+H+;109.1017:[C8H14-H]+;125.0965:[C8H12O]+H+ UHFFFAOYSA CZRJRXALYMLFIM 57.33366422534003 81.0702_293.0;89.0597_592.7;93.07_293.0;95.0851_526.1;109.1017_446.2;125.0965_379.6 6 19 1299 1299_CNP0132096 0.0007433308396266076 0.5410312666213395 InChI=1S/C20H32O4/c1-2-3-4-5-6-7-8-9-10-13-16-19(24-23)17-14-11-12-15-18-20(21)22/h6-7,9-11,13-14,16,19,23H,2-5,8,12,15,17-18H2,1H3,(H,21,22) 696.0;448.0;696.0;696.0;696.0 2 81.0702:[C]([C])=[C][C][C]=[C];89.0597:[C]([C])[C]C(=O)[O];93.07:[C](=[C])[C][C]=[C][C]=[C];95.0851:[C]([C])[C]=[C][C][C]=[C];109.1017:[C]([C])[C][C]=[C][C][C]=[C] 336.230059504 CNP0085037 C20H32O4 81.0702:[C6H8]+H+;89.0597:[C4H7O2+H]+H+;93.07:[C7H8]+H+;95.0851:[C7H10]+H+;109.1017:[C8H12]+H+ UHFFFAOYSA QQUFCXFFOZDXLA 57.26133502360698 81.0702_293.0;89.0597_592.7;93.07_293.0;95.0851_526.1;109.1017_446.2 5 19 1299 1299_CNP0085037 0.0005839950468653571 0.5395972054703406 InChI=1S/C20H32O4/c1-12(10-17(22)23)8-9-20(5)13(2)6-7-14-15(20)11-16(21)18(24)19(14,3)4/h7,10,13,15-16,18,21,24H,6,8-9,11H2,1-5H3,(H,22,23) 1044.0;1144.0;1244.0;1044.0;1044.0;1256.0 2 81.0702:[C]([C])=[C][C]([C])[C];89.0597:[C][C][C]([C][O])[O];93.07:[C]([C]C([C])=[C])[C][C];95.0851:[C]([C]C([C])=[C])[C][C];109.1017:[C]([C][C][C])=[C][C]([C])[C];125.0965:[C]([C]C([C])=[C][C]=O)[C][C] 336.23005950399994 CNP0294613 C20H32O4 81.0702:[C6H9]+;89.0597:[C4H7O2+H]+H+;93.07:[C7H11-2H]+;95.0851:[C7H11]+;109.1017:[C8H13]+;125.0965:[C8H10O+2H]+H+ UHFFFAOYSA WFFSKSWERRSCHE 57.10955773996775 81.0702_293.0;89.0597_592.7;93.07_293.0;95.0851_526.1;109.1017_446.2;125.0965_379.6 6 19 1299 1299_CNP0294613 0.0006566722444079195 0.5390773153186835 InChI=1S/C20H32O4/c1-18(17(24)11-21)7-6-15-13(8-18)4-5-16-19(2,12-22)9-14(23)10-20(15,16)3/h8,14-16,21-23H,4-7,9-12H2,1-3H3 1492.0;1144.0;1044.0;1144.0;1144.0;1044.0 2 81.0702:[C][C][C][C]([C])[C];89.0597:[C]([C][C][C][O])[O];93.07:[C]1[C][C][C]=[C][C]1[C];95.0851:[C]1[C][C][C]=[C][C]1[C];109.1017:[C]1[C][C]C([C])=[C][C]1[C];125.0965:[C]1([C][C]([C])[C][C]([C])[C]1)[O] 336.230059504 CNP0111938 C20H32O4 81.0702:[C6H10-H]+;89.0597:[C4H7O2+H]+H+;93.07:[C7H9]+;95.0851:[C7H9+H]+H+;109.1017:[C8H11+H]+H+;125.0965:[C8H12O]+H+ UHFFFAOYSA LODMADPUDAMZJC 57.05453392528986 81.0702_293.0;89.0597_592.7;93.07_293.0;95.0851_526.1;109.1017_446.2;125.0965_379.6 6 19 1299 1299_CNP0111938 0.000818917456918552 0.538220293562041 InChI=1S/C20H32O4/c1-17(16(22)23)6-3-7-18(2)15(17)5-4-13-10-14-11-19(13,18)8-9-20(14,24)12-21/h13-15,21,24H,3-12H2,1-2H3,(H,22,23) 1492.0;696.0;1492.0;1392.0;1044.0;1244.0 2 81.0702:[C][C][C][C][C][C];89.0597:[C]([C])[C]([C][O])[O];93.07:[C][C][C]1[C][C][C][C]1;95.0851:[C][C][C]1[C][C][C][C]1;109.1017:[C]1[C][C][C]([C])[C][C]1[C];125.0965:[C]1[C][C]2[C][C]([C][C]2)[C]1[O] 336.23005950399994 CNP0186120 C20H32O4 81.0702:[C6H10-H]+;89.0597:[C4H8O2]+H+;93.07:[C7H10-H]+;95.0851:[C7H10]+H+;109.1017:[C8H12]+H+;125.0965:[C8H10O+2H]+H+ UHFFFAOYSA TUXGKIQTTZXVJX 56.9638289827898 81.0702_293.0;89.0597_592.7;93.07_293.0;95.0851_526.1;109.1017_446.2;125.0965_379.6 6 19 1299 1299_CNP0186120 0.0006128135503342126 0.5378100975491797 InChI=1S/C20H32O4/c1-18(17(24)11-21)8-6-14-13(10-18)4-5-15-19(14,2)9-7-16(23)20(15,3)12-22/h4,14-15,17,21-22,24H,5-12H2,1-3H3 1492.0;696.0;1392.0;1308.0;1144.0;1244.0 2 81.0702:[C]([C])[C]([C])[C][C];89.0597:[C]([C][O])([C][C])[O];93.07:[C]1[C]=[C][C][C]([C])[C]1;95.0851:[C]1[C][C][C][C][C]1[C];109.1017:[C]1[C][C]C(=[C])[C][C]1[C];125.0965:[C]1[C]C([C]([C])[C][C]1[C])=O 336.23005950399994 CNP0113387 C20H32O4 81.0702:[C6H10-H]+;89.0597:[C4H8O2]+H+;93.07:[C7H8]+H+;95.0851:[C7H10]+H+;109.1017:[C8H11+H]+H+;125.0965:[C8H10O+2H]+H+ UHFFFAOYSA QZHNIQKYPOURAF 56.92041490902567 81.0702_293.0;89.0597_592.7;93.07_293.0;95.0851_526.1;109.1017_446.2;125.0965_379.6 6 19 1299 1299_CNP0113387 0.0008321672380692657 0.5372958686443748 InChI=1S/C20H32O4/c1-13(2)20-10-9-18(4,24-20)16(22)11-15(21)14(3)7-6-8-19(5)17(12-20)23-19/h7,13,16-17,22H,6,8-12H2,1-5H3 1439.0;1156.0;1539.0;1404.0;1416.0;696.0 2 81.0702:[C]([C])=C([C])[C][C];89.0597:C([C])([C])([C][O])[O];93.07:[C]([C][C])=C([C])[C][C];95.0851:[C]([C][C][C][C])=[C][C];109.1017:[C]([C][C][C]([C])[C])=[C][C];125.0965:[C]([C][C]C1([C])[C]O1)=[C][C] 336.230059504 CNP0077720 C20H32O4 81.0702:[C6H8]+H+;89.0597:[C4H7O2+H]+H+;93.07:[C7H10-H]+;95.0851:[C7H11]+;109.1017:[C8H12]+H+;125.0965:[C8H12O]+H+ UHFFFAOYSA FPSHEXYMLFPCLF 56.86599026591634 81.0702_293.0;89.0597_592.7;93.07_293.0;95.0851_526.1;109.1017_446.2;125.0965_379.6 6 19 1299 1299_CNP0077720 0.0008007410339320631 0.536698887904399 InChI=1S/C20H32O4/c1-13(2)15-5-9-19-8-4-14(20(24,11-19)12-21)10-16(19)18(15,3)7-6-17(22)23/h14-16,21,24H,1,4-12H2,2-3H3,(H,22,23) 796.0;1492.0;1244.0;1044.0;1044.0;1244.0 2 81.0702:[C][C][C]C(=[C])[C];89.0597:[C]([C])[C]([C][O])[O];93.07:C(=[C])([C])[C][C]([C])[C];95.0851:C(=[C])([C])[C][C]([C])[C];109.1017:C(=[C])([C])[C]([C])[C]([C])[C];125.0965:[C]1[C][C]2[C][C][C]1[C][C]2[O] 336.23005950399994 CNP0182860 C20H32O4 81.0702:[C6H10-H]+;89.0597:[C4H7O2+H]+H+;93.07:[C7H11-2H]+;95.0851:[C7H11]+;109.1017:[C8H13]+;125.0965:[C8H10O+2H]+H+ UHFFFAOYSA JGJYHLOAFWCFID 56.80280738488273 81.0702_293.0;89.0597_592.7;93.07_293.0;95.0851_526.1;109.1017_446.2;125.0965_379.6 6 19 1299 1299_CNP0182860 0.0008190932268682728 0.5366704483501825 InChI=1S/C20H32O4/c1-11(2)13-7-6-12(3)16-14-10-20(5,23)15(21)8-9-19(4,22)18(24-14)17(13)16/h11,13-14,16-18,22-23H,3,6-10H2,1-2,4-5H3 1404.0;1504.0;1044.0;1044.0;796.0;1404.0 2 81.0702:C(=[C])([C])[C][C][C];89.0597:C([C])([C])([C][O])[O];93.07:[C]1[C]C(=[C])[C][C][C]1;95.0851:[C]([C][C]=[C])[C][C][C];109.1017:[C]([C][C]=[C])[C][C]([C])[C];125.0965:C(=[C])([C])[C][C][C][C]([C])[O] 336.230059504 CNP0430501 C20H32O4 81.0702:[C6H8]+H+;89.0597:[C4H7O2+H]+H+;93.07:[C7H9]+;95.0851:[C7H11]+;109.1017:[C8H14-H]+;125.0965:[C8H12O]+H+ UHFFFAOYSA JTGZUVQNXQBIAU 56.7997974168044 81.0702_293.0;89.0597_592.7;93.07_293.0;95.0851_526.1;109.1017_446.2;125.0965_379.6 6 19 1299 1299_CNP0430501 0.0007450007697042805 0.5353154906537366 InChI=1S/C20H32O4/c1-15-4-3-5-18-19(10-15,13-23)11-16(2)20(18,14-24)8-6-17(12-22)7-9-21/h4,7,13,16,18,21-22,24H,3,5-6,8-12,14H2,1-2H3 796.0;448.0;1044.0;1144.0;1144.0 2 81.0702:[C]([C][C])=C([C])[C];89.0597:[C]([C]=[C][C][O])[O];95.0851:[C]([C][C][C])=C([C])[C];109.1017:[C]=1[C][C][C][C][C]C1[C];125.0965:[C]([C])=C([C])[C][C]([C])[C]=O 336.230059504 CNP0231232 C20H32O4 81.0702:[C6H10-H]+;89.0597:[C4H7O2+H]+H+;95.0851:[C7H11]+;109.1017:[C8H11+H]+H+;125.0965:[C8H11O+H]+H+ UHFFFAOYSA XNVGNPVDYXWYIA 56.65639223602155 81.0702_293.0;89.0597_592.7;95.0851_526.1;109.1017_446.2;125.0965_379.6 5 19 1299 1299_CNP0231232 0.0007611916898804199 0.5350361616865457 InChI=1S/C20H32O4/c1-12(10-21)13-4-6-15-14(18(13)24)5-7-16-19(15,2)9-8-17(23)20(16,3)11-22/h5,13,15-18,21-24H,1,4,6-11H2,2-3H3 1056.0;696.0;1392.0;1492.0;1592.0;1044.0 2 81.0702:[C][C][C]C(=[C])[C];89.0597:[C]([C])([C][O])[C][O];93.07:[C]1[C]=[C][C][C]([C])[C]1;95.0851:[C]([C])[C][C]([C])[C][C];109.1017:[C]1[C]=[C][C]([C])[C]([C])[C]1;125.0965:[C]1[C][C]([C]([C])[C][C]1[C])[O] 336.23005950399994 CNP0293748 C20H32O4 81.0702:[C6H8]+H+;89.0597:[C4H8O2]+H+;93.07:[C7H8]+H+;95.0851:[C7H12-H]+;109.1017:[C8H10+2H]+H+;125.0965:[C8H12O]+H+ UHFFFAOYSA OCSPOCDQHVVGDZ 56.62682878828959 81.0702_293.0;89.0597_592.7;93.07_293.0;95.0851_526.1;109.1017_446.2;125.0965_379.6 6 19 1299 1299_CNP0293748 0.0006456988007378392 0.5333072491463972 InChI=1S/C20H32O4/c1-12-7-13(22)8-16-19(3)6-5-18(2,17(24)11-21)9-14(19)15(23)10-20(12,16)4/h7,14-17,21,23-24H,5-6,8-11H2,1-4H3 1392.0;696.0;1492.0;1392.0;1044.0;1392.0 2 81.0702:C([C])(=[C])[C]([C])[C];89.0597:[C]([C][O])([C][C])[O];93.07:C([C])(=[C])[C]([C])[C][C];95.0851:C([C])(=[C])[C]([C])[C][C];109.1017:[C]1[C][C]([C])[C][C][C]1[C];125.0965:C([C])(=[C])[C]([C])[C][C]([C])[O] 336.23005950399994 CNP0110285 C20H32O4 81.0702:[C6H9]+;89.0597:[C4H8O2]+H+;93.07:[C7H10-H]+;95.0851:[C7H10]+H+;109.1017:[C8H13]+;125.0965:[C8H12O]+H+ UHFFFAOYSA OXXOSNYKIDCPQY 56.44384520435331 81.0702_293.0;89.0597_592.7;93.07_293.0;95.0851_526.1;109.1017_446.2;125.0965_379.6 6 19 1299 1299_CNP0110285 0.0007560462142761681 0.5333072491463972 InChI=1S/C20H32O4/c1-12(2)13-5-6-15-14-7-8-19(4,24)16(21)11-18(14,3)9-10-20(13,15)17(22)23/h7-8,12-16,21,24H,5-6,9-11H2,1-4H3,(H,22,23) 1392.0;696.0;1492.0;1392.0;1044.0;1392.0 2 81.0702:[C]=[C][C][C]([C])[C];89.0597:[C]([C])([C]([C])[O])[O];93.07:[C]=[C][C]C([C])([C])[C];95.0851:[C]=[C][C]C([C])([C])[C];109.1017:[C]1[C][C]([C]([C])[C])[C][C]1;125.0965:[C](=[C][C][C]([C])[C])[C]([C])[O] 336.230059504 CNP0278213 C20H32O4 81.0702:[C6H8]+H+;89.0597:[C4H8O2]+H+;93.07:[C7H10-H]+;95.0851:[C7H10]+H+;109.1017:[C8H12]+H+;125.0965:[C8H12O]+H+ UHFFFAOYSA VCHZZEWOPLDLLE 56.44384520435331 81.0702_293.0;89.0597_592.7;93.07_293.0;95.0851_526.1;109.1017_446.2;125.0965_379.6 6 19 1299 1299_CNP0278213 0.0008033461848199796 0.5325392525120358 InChI=1S/C20H32O4/c1-12(10-21)14-8-13-4-5-16-19(2,18(13)15(23)9-14)7-6-17(24)20(16,3)11-22/h4,14-18,21-24H,1,5-11H2,2-3H3 1056.0;696.0;1392.0;1592.0;1592.0;1044.0 2 81.0702:C(=[C])([C])[C]([C])[C];89.0597:[C]([C])([C][O])[C][O];93.07:[C]1[C]=[C][C][C]([C])[C]1;95.0851:[C]1[C]=[C][C][C]([C])[C]1;109.1017:[C]1[C]=C([C])[C][C]([C])[C]1;125.0965:[C]1[C][C]([C]([C])[C][C]1[C])[O] 336.23005950399994 CNP0152480 C20H32O4 81.0702:[C6H8]+H+;89.0597:[C4H8O2]+H+;93.07:[C7H8]+H+;95.0851:[C7H8+2H]+H+;109.1017:[C8H10+2H]+H+;125.0965:[C8H12O]+H+ UHFFFAOYSA FISRUIAPOPDKNG 56.362562448087125 81.0702_293.0;89.0597_592.7;93.07_293.0;95.0851_526.1;109.1017_446.2;125.0965_379.6 6 19 1299 1299_CNP0152480 0.000622490605955633 0.5314421070984083 InChI=1S/C20H32O4/c1-18(2)15-6-5-12-9-19(3,16(23)11-21)8-7-13(12)20(15,4)10-14(22)17(18)24/h5,13,15-17,21,23-24H,6-11H2,1-4H3 1492.0;696.0;1392.0;1308.0;1144.0;1392.0 2 81.0702:[C][C][C][C]([C])[C];89.0597:[C]([C][O])([C][C])[O];93.07:[C]1[C]=[C][C][C]([C])[C]1;95.0851:[C]1[C][C][C][C][C]1[C];109.1017:[C]1[C][C]C(=[C])[C][C]1[C];125.0965:[C]([C]=[C])[C]C([C])([C])[C][O] 336.23005950399994 CNP0261880 C20H32O4 81.0702:[C6H10-H]+;89.0597:[C4H8O2]+H+;93.07:[C7H8]+H+;95.0851:[C7H10]+H+;109.1017:[C8H11+H]+H+;125.0965:[C8H12O]+H+ UHFFFAOYSA IJIWEBRZAZWLRR 56.24644344540607 81.0702_293.0;89.0597_592.7;93.07_293.0;95.0851_526.1;109.1017_446.2;125.0965_379.6 6 19 1299 1299_CNP0261880 0.0007992701946364932 0.5308133151393549 InChI=1S/C20H32O4/c1-18(2)15-6-5-12-9-19(3,16(23)11-21)8-7-13(12)20(15,4)10-14(22)17(18)24/h5,13-16,21-23H,6-11H2,1-4H3 1492.0;696.0;1392.0;1308.0;1144.0;1408.0 2 81.0702:[C][C][C][C]([C])[C];89.0597:[C]([C][O])([C][C])[O];93.07:[C]1[C]=[C][C][C]([C])[C]1;95.0851:[C]1[C][C][C][C][C]1[C];109.1017:[C]1[C][C]C(=[C])[C][C]1[C];125.0965:[C]1[C][C][C][C]C1([C])[C][O] 336.23005950399994 CNP0307772 C20H32O4 81.0702:[C6H10-H]+;89.0597:[C4H8O2]+H+;93.07:[C7H8]+H+;95.0851:[C7H10]+H+;109.1017:[C8H11+H]+H+;125.0965:[C8H11O+H]+H+ UHFFFAOYSA NZHPGYUQZUOTLL 56.17989374809864 81.0702_293.0;89.0597_592.7;93.07_293.0;95.0851_526.1;109.1017_446.2;125.0965_379.6 6 19 1299 1299_CNP0307772 0.0007990609020178962 0.530567078565026 InChI=1S/C20H32O4/c1-2-3-4-5-6-8-16(21)9-7-10-18-12-15-11-17(22)13-20(23)19(15)14-24-18/h11,13,16,18,21-23H,2-10,12,14H2,1H3 808.0;1256.0;1244.0 2 109.1017:[C]([C])[C][C][C][C][C][C];125.0965:[C]([C])[C][C]([C][C][C][C])[O];149.0236:[c]1[c]c([c]c(c1[C]O[C])[O])[O] 336.230059504 CNP0328864 C20H32O4 109.1017:[C8H14-H]+;125.0965:[C8H15O-2H]+;149.0236:[C8H7O3-2H]+ UHFFFAOYSA IRNBKGDEFDPCBX 56.15383271272491 109.1017_446.2;125.0965_379.6;149.0236_865.8 3 19 1299 1299_CNP0328864 0.0005053996956607196 0.5304952896753268 InChI=1S/C20H32O4/c1-14(2)20-11-10-18(3,24-20)16(22)8-7-15(13-21)6-5-9-19(4)17(12-20)23-19/h6,13-14,16-17,22H,5,7-12H2,1-4H3 1044.0;1156.0;1539.0;1439.0;1516.0;796.0 2 81.0702:[C]([C][C])=[C][C][C];89.0597:C([C])([C])([C][O])[O];93.07:[C]([C][C])=C([C][C])[C];95.0851:[C]([C][C])=C([C][C])[C];109.1017:[C]([C])[C]([C][C])[C]([C])[C];125.0965:[C]1[C][C]([C])O[C]1[C]([C])[C] 336.230059504 CNP0077721 C20H32O4 81.0702:[C6H9]+;89.0597:[C4H7O2+H]+H+;93.07:[C7H10-H]+;95.0851:[C7H10]+H+;109.1017:[C8H14-H]+;125.0965:[C8H14O-H]+ UHFFFAOYSA HFYSQTZIFVBRTC 56.14623476429262 81.0702_293.0;89.0597_592.7;93.07_293.0;95.0851_526.1;109.1017_446.2;125.0965_379.6 6 19 1299 1299_CNP0077721 0.0007912973541026801 0.5262513466581377 InChI=1S/C20H32O4/c1-17(11-21)15-4-3-13-9-14-10-19(13,7-8-20(14,24)12-22)18(15,2)6-5-16(17)23/h9,14-16,21-24H,3-8,10-12H2,1-2H3 1392.0;696.0;1392.0;1592.0;1592.0;1044.0 2 81.0702:[C][C][C]=[C][C][C];89.0597:[C]([C])([C][O])[C][O];93.07:[C][C][C]1[C][C][C]=[C]1;95.0851:[C][C][C]1[C][C][C]=[C]1;109.1017:[C][C][C]1[C][C][C]=C1[C];125.0965:[C]1[C][C]([C]([C])[C][C]1[C])[O] 336.230059504 CNP0071408 C20H32O4 81.0702:[C6H8]+H+;89.0597:[C4H8O2]+H+;93.07:[C7H8]+H+;95.0851:[C7H8+2H]+H+;109.1017:[C8H10+2H]+H+;125.0965:[C8H12O]+H+ UHFFFAOYSA OKMFPXZJFUMMEY 55.69706692886243 81.0702_293.0;89.0597_592.7;93.07_293.0;95.0851_526.1;109.1017_446.2;125.0965_379.6 6 19 1299 1299_CNP0071408 0.0006201428827026353 0.5262513466581377 InChI=1S/C20H32O4/c1-12(10-21)14-8-13-4-5-17-19(2,15(13)9-16(14)23)7-6-18(24)20(17,3)11-22/h4,14-18,21-24H,1,5-11H2,2-3H3 1392.0;696.0;1392.0;1592.0;1592.0;1044.0 2 81.0702:[C][C]=C([C])[C][C];89.0597:[C]([C])([C][O])[C][O];93.07:[C]1[C]=[C][C][C]([C])[C]1;95.0851:[C]1[C]=[C][C][C]([C])[C]1;109.1017:[C]1[C]=[C][C]([C])[C]([C])[C]1;125.0965:[C]1[C][C]([C]([C])[C][C]1[C])[O] 336.23005950399994 CNP0168196 C20H32O4 81.0702:[C6H8]+H+;89.0597:[C4H8O2]+H+;93.07:[C7H8]+H+;95.0851:[C7H8+2H]+H+;109.1017:[C8H10+2H]+H+;125.0965:[C8H12O]+H+ UHFFFAOYSA VJVZOSZFDKSLNA 55.69706692886243 81.0702_293.0;89.0597_592.7;93.07_293.0;95.0851_526.1;109.1017_446.2;125.0965_379.6 6 19 1299 1299_CNP0168196 0.0006440184001015528 0.5260659854233691 InChI=1S/C20H32O4/c1-14(2)11-17(21)12-16(4)8-5-7-15(3)9-6-10-20-13-18(22)23-19(20)24-20/h8-9,14,17,19,21H,5-7,10-13H2,1-4H3 796.0;1160.0;796.0;696.0;796.0 2 81.0702:[C]([C][C])=C([C])[C];93.07:[C]([C][C])C([C])=[C][C];95.0851:[C]([C])C([C])=[C][C][C];109.1017:[C]([C][C]=[C][C])C([C])=[C];125.0965:[C]([C])[C][C]([C]C([C])=[C])[O] 336.230059504 CNP0427408 C20H32O4 81.0702:[C6H10-H]+;93.07:[C7H11-2H]+;95.0851:[C7H12-H]+;109.1017:[C8H12]+H+;125.0965:[C8H14O-H]+ UHFFFAOYSA BDYLCTZYVUWJIV 55.67744878030189 81.0702_293.0;93.07_293.0;95.0851_526.1;109.1017_446.2;125.0965_379.6 5 19 1299 1299_CNP0427408 0.0007575775697204274 0.5241853357811306 InChI=1S/C20H32O4/c1-16(2)7-4-11-19(20(23)24)12-6-10-18(15-22)9-5-8-17(3)13-14-21/h7,9,12-13,21-22H,4-6,8,10-11,14-15H2,1-3H3,(H,23,24) 708.0;1060.0;960.0;796.0;696.0 2 81.0702:[C]([C])C([C])=[C][C];93.07:[C]([C][C][C])=C([C])[C];95.0851:[C]([C][C][C])=C([C])[C];109.1017:[C]([C][C][C]=[C])=C([C])[C];125.0965:[C]([C][C]=[C][C][O])C([C])=[C] 336.230059504 CNP0229033 C20H32O4 81.0702:[C6H9]+;93.07:[C7H10-H]+;95.0851:[C7H10]+H+;109.1017:[C8H11+H]+H+;125.0965:[C8H12O]+H+ UHFFFAOYSA XVPUGZPKHJALRX 55.47840573811554 81.0702_293.0;93.07_293.0;95.0851_526.1;109.1017_446.2;125.0965_379.6 5 19 1299 1299_CNP0229033 0.0006256245207659317 0.5241853357811306 InChI=1S/C20H32O4/c1-16(2)7-4-9-18(15-22)10-6-12-19(20(23)24)11-5-8-17(3)13-14-21/h7,10-11,13,21-22H,4-6,8-9,12,14-15H2,1-3H3,(H,23,24) 708.0;1060.0;960.0;796.0;696.0 2 81.0702:[C]([C])C([C])=[C][C];93.07:[C]([C][C][C])=C([C])[C];95.0851:[C]([C][C][C])=C([C])[C];109.1017:[C]([C][C][C]=[C])=C([C])[C];125.0965:[C]([C][C]C(=[C])[C][O])=[C][C] 336.230059504 CNP0235209 C20H32O4 81.0702:[C6H9]+;93.07:[C7H10-H]+;95.0851:[C7H10]+H+;109.1017:[C8H11+H]+H+;125.0965:[C8H12O]+H+ UHFFFAOYSA CQVPQVUCJIFYMK 55.47840573811554 81.0702_293.0;93.07_293.0;95.0851_526.1;109.1017_446.2;125.0965_379.6 5 19 1299 1299_CNP0235209 0.0006256245207659317 0.5236864914075793 InChI=1S/C20H32O4/c1-17(11-21)15-4-3-13-9-14-10-19(13,7-8-20(14,24)12-22)18(15,2)6-5-16(17)23/h13-15,21-22,24H,3-12H2,1-2H3 1492.0;696.0;1492.0;1392.0;1392.0;1244.0 2 81.0702:[C][C][C][C][C][C];89.0597:[C]([C])[C]([C][O])[O];93.07:[C][C][C]1[C][C][C][C]1;95.0851:[C][C][C]1[C][C][C][C]1;109.1017:[C][C][C]1[C][C][C][C]1[C];125.0965:[C]1[C][C]2[C][C]([C][C]2)[C]1[O] 336.23005950399994 CNP0199964 C20H32O4 81.0702:[C6H10-H]+;89.0597:[C4H8O2]+H+;93.07:[C7H10-H]+;95.0851:[C7H10]+H+;109.1017:[C8H12]+H+;125.0965:[C8H10O+2H]+H+ UHFFFAOYSA PCKFULMONJBMIR 55.4256093535795 81.0702_293.0;89.0597_592.7;93.07_293.0;95.0851_526.1;109.1017_446.2;125.0965_379.6 6 19 1299 1299_CNP0199964 0.0005854885341215428 0.5216216129597308 InChI=1S/C20H32O4/c1-15(13-18(22)14-16(2)10-12-21)7-6-8-17(3)19(23)9-11-20(4,5)24/h8-11,13,18,21-22,24H,6-7,12,14H2,1-5H3 960.0;1160.0;960.0;696.0;696.0 2 81.0702:[C]([C][C])C([C])=[C];93.07:[C]([C][C]=[C][C])[C][C];95.0851:[C]([C][C]=[C][C])[C][C];109.1017:[C]([C][C]=[C][C])C([C])=[C];125.0965:[C]([C])=[C][C]([C]C([C])=[C])[O] 336.230059504 CNP0327982 C20H32O4 81.0702:[C6H9]+;93.07:[C7H11-2H]+;95.0851:[C7H11]+;109.1017:[C8H12]+H+;125.0965:[C8H12O]+H+ UHFFFAOYSA JHKUZYXDLVTBBJ 55.20706801617463 81.0702_293.0;93.07_293.0;95.0851_526.1;109.1017_446.2;125.0965_379.6 5 19 1299 1299_CNP0327982 0.000565135958689302 0.5211738400954431 InChI=1S/C20H32O4/c1-13(9-12-21)7-8-14-19(4)11-6-10-18(2,3)16(19)15(22)17(23)20(14,5)24/h7-9,12,14-17,22-24H,6,10-11H2,1-5H3 1144.0;1144.0;1439.0;1592.0;1044.0;1144.0 2 81.0702:[C](=[C]C([C])=[C])[C];89.0597:C([C])([C])([C][O])[O];93.07:[C](=[C]C([C])=[C][C])[C];95.0851:[C]([C][C])C([C])([C])[C];109.1017:[C]1[C][C][C]([C])[C][C]1[C];125.0965:[C](=[C]C([C])=[C])[C][C]([C])[O] 336.230059504 CNP0410622 C20H32O4 81.0702:[C6H7+H]+H+;89.0597:[C4H7O2+H]+H+;93.07:[C7H8]+H+;95.0851:[C7H13-2H]+;109.1017:[C8H13]+;125.0965:[C8H11O+H]+H+ UHFFFAOYSA XWVGZNYHKHGOKZ 55.159676906680026 81.0702_293.0;89.0597_592.7;93.07_293.0;95.0851_526.1;109.1017_446.2;125.0965_379.6 6 19 1299 1299_CNP0410622 0.0006122130247815628 0.5206490981486588 InChI=1S/C20H32O4/c1-17-4-11(23)5-20(9-21,10-22)16(17)14(24)7-19-6-13-12(3-15(17)19)18(13,2)8-19/h11-16,21-24H,3-10H2,1-2H3 1392.0;696.0;1392.0;1392.0;1392.0;1392.0 2 81.0702:[C]1([C])[C]C1([C])[C];89.0597:[C]([C])([C][O])[C][O];93.07:[C]12[C][C][C]C2([C])[C]1;95.0851:[C]1([C])[C]([C])C1([C])[C];109.1017:[C]1([C][C])[C]([C])C1([C])[C];125.0965:[C]1[C][C]([C][C][O])[C][C]1[C] 336.230059504 CNP0166906 C20H32O4 81.0702:[C6H9]+;89.0597:[C4H8O2]+H+;93.07:[C7H9]+;95.0851:[C7H11]+;109.1017:[C8H12]+H+;125.0965:[C8H12O]+H+ UHFFFAOYSA YPPPTXCDCPVIBS 55.10413959068829 81.0702_293.0;89.0597_592.7;93.07_293.0;95.0851_526.1;109.1017_446.2;125.0965_379.6 6 19 1299 1299_CNP0166906 0.0005342332604197622 0.5198846755024026 InChI=1S/C20H32O4/c1-13(2)17-10-8-14(3)6-5-7-16(12-21)18(22)11-9-15(4)19(23)20(17)24/h8,10,13,15-16,19,21,23H,5-7,9,11-12H2,1-4H3 796.0;1044.0;960.0;696.0;796.0 2 81.0702:[C]([C][C])C([C])=[C];93.07:[C]([C]=[C][C])=[C][C][C];95.0851:[C]([C][C])C([C])=[C][C];109.1017:[C]([C]=[C][C])=[C][C]([C])[C];125.0965:[C]([C][C][C][C][O])C([C])=[C] 336.230059504 CNP0160873 C20H32O4 81.0702:[C6H10-H]+;93.07:[C7H9]+;95.0851:[C7H11]+;109.1017:[C8H12]+H+;125.0965:[C8H14O-H]+ UHFFFAOYSA PTPYXTLRNJFEMB 55.02323509598088 81.0702_293.0;93.07_293.0;95.0851_526.1;109.1017_446.2;125.0965_379.6 5 19 1299 1299_CNP0160873 0.000720952225001152 0.5196987610862055 InChI=1S/C20H32O4/c1-10-5-6-15(21)11(2)13-7-8-20(4)17(13)12(3)14(9-16(10)22)18(23)19(20)24/h10,13,15-19,21-24H,2,5-9H2,1,3-4H3 1156.0;1492.0;1056.0;1156.0;1492.0;1056.0 2 81.0702:[C][C][C]([C])[C][C];89.0597:[C]([C][O])([C][C])[O];93.07:[C]([C][C][C])[C][C]=[C];95.0851:[C]([C][C][C])[C][C]=[C];109.1017:[C]1[C][C]([C]=[C])[C][C]1[C];125.0965:[C]([C][C]([C])[C][O])[C][C]=[C] 336.230059504 CNP0106423 C20H32O4 81.0702:[C6H10-H]+;89.0597:[C4H7O2+H]+H+;93.07:[C7H9]+;95.0851:[C7H9+H]+H+;109.1017:[C8H11+H]+H+;125.0965:[C8H12O]+H+ UHFFFAOYSA YAYNWFQJPHWSPY 55.003558400143945 81.0702_293.0;89.0597_592.7;93.07_293.0;95.0851_526.1;109.1017_446.2;125.0965_379.6 6 19 1299 1299_CNP0106423 0.0006188174673571354 0.51803661217706 InChI=1S/C20H32O4/c1-17(11-21)15-4-3-13-9-14-10-19(13,7-8-20(14,24)12-22)18(15,2)6-5-16(17)23/h3,14-16,21-24H,4-12H2,1-2H3 1392.0;696.0;1656.0;1756.0;1592.0;1044.0 2 81.0702:[C][C]=[C][C][C][C];89.0597:[C]([C])([C][O])[C][O];93.07:[C][C][C]1[C][C][C][C]1;95.0851:[C][C][C]1[C][C][C][C]1;109.1017:[C][C][C]1[C][C][C]C1=[C];125.0965:[C]1[C][C]([C]([C])[C][C]1[C])[O] 336.230059504 CNP0258839 C20H32O4 81.0702:[C6H8]+H+;89.0597:[C4H8O2]+H+;93.07:[C7H9]+;95.0851:[C7H9+H]+H+;109.1017:[C8H10+2H]+H+;125.0965:[C8H12O]+H+ UHFFFAOYSA AOVRTCZFFWQNCK 54.82764090439537 81.0702_293.0;89.0597_592.7;93.07_293.0;95.0851_526.1;109.1017_446.2;125.0965_379.6 6 19 1299 1299_CNP0258839 0.0006391046300575998 0.5170581974721825 InChI=1S/C20H32O4/c1-12(10-16(22)23)6-8-18(3)13(2)7-9-19(4)15(18)11-14(21)17-20(19,5)24-17/h12-13,15,17H,6-11H2,1-5H3,(H,22,23) 1244.0;448.0;1244.0;1244.0;1056.0 2 81.0702:[C]([C])([C])[C]([C])[C];89.0597:[C]([C])[C]C(=O)[O];95.0851:[C][C][C]([C])[C]([C])[C];109.1017:[C]([C])[C]([C])[C]([C])[C][C];125.0965:[C]([C][C]([C])[C][C]=O)[C][C] 336.23005950399994 CNP0263701 C20H32O4 81.0702:[C6H11-2H]+;89.0597:[C4H7O2+H]+H+;95.0851:[C7H13-2H]+;109.1017:[C8H15-2H]+;125.0965:[C8H12O]+H+ UHFFFAOYSA ZFGPKQGSVQZRJR 54.72408804957077 81.0702_293.0;89.0597_592.7;95.0851_526.1;109.1017_446.2;125.0965_379.6 5 19 1299 1299_CNP0263701 0.0007626084236955164 0.5170581974721825 InChI=1S/C20H32O4/c1-14-7-11-20(15(2)23)17(5-4-6-18(20)24)19(14,3)10-8-16(13-22)9-12-21/h9,14,17,21-22H,4-8,10-13H2,1-3H3 1244.0;448.0;1244.0;1244.0;1056.0 2 81.0702:[C]([C])([C])[C]([C])[C];89.0597:[C]([C]=[C][C][O])[O];95.0851:[C][C][C]([C])[C]([C])[C];109.1017:[C]([C])[C]([C])[C]([C])[C][C];125.0965:[C]([C]C(=[C][C])[C][O])[C][C] 336.230059504 CNP0425555 C20H32O4 81.0702:[C6H11-2H]+;89.0597:[C4H7O2+H]+H+;95.0851:[C7H13-2H]+;109.1017:[C8H15-2H]+;125.0965:[C8H12O]+H+ UHFFFAOYSA OXDMCZFCJMZBNO 54.72408804957077 81.0702_293.0;89.0597_592.7;95.0851_526.1;109.1017_446.2;125.0965_379.6 5 19 1299 1299_CNP0425555 0.0008194298012299629 0.5169368594023606 InChI=1S/C20H32O4/c1-17(12-21)6-3-7-18(2)15(17)5-4-13-10-14-11-19(13,18)8-9-20(14,24)16(22)23/h13-15,21,24H,3-12H2,1-2H3,(H,22,23) 1156.0;1639.0;1492.0;1392.0;1044.0;1044.0 2 81.0702:[C]([C][C])[C]([C])[C];89.0597:[C]([C])[C]([C][O])[O];93.07:[C][C][C]1[C][C][C][C]1;95.0851:[C][C][C]1[C][C][C][C]1;109.1017:[C]1[C][C][C]([C])[C][C]1[C];125.0965:[C]1[C][C][C]([C])[C][C]1[C][O] 336.230059504 CNP0161802 C20H32O4 81.0702:[C6H10-H]+;89.0597:[C4H6O2+2H]+H+;93.07:[C7H10-H]+;95.0851:[C7H10]+H+;109.1017:[C8H12]+H+;125.0965:[C8H13O]+ UHFFFAOYSA MNMJZZTWDJDXMA 54.711245945434015 81.0702_293.0;89.0597_592.7;93.07_293.0;95.0851_526.1;109.1017_446.2;125.0965_379.6 6 19 1299 1299_CNP0161802 0.0006000123789400596 0.516677883111191 InChI=1S/C20H32O4/c1-14-6-7-15-17(2,13-21)8-5-9-19(15,4)20(14)11-10-18(3,24-20)12-16(22)23/h6,15,21H,5,7-13H2,1-4H3,(H,22,23) 1156.0;1651.0;1492.0;1392.0;1044.0;1044.0 2 81.0702:[C]([C][C])[C]([C])[C];89.0597:[C]([C][C]([C])[O])[O];93.07:[C]([C]=[C][C])[C][C][C];95.0851:[C]([C]=[C][C])[C][C][C];109.1017:[C]1[C][C][C]([C])[C][C]1[C];125.0965:[C]1[C][C][C]([C])[C][C]1[C][O] 336.230059504 CNP0338795 C20H32O4 81.0702:[C6H10-H]+;89.0597:[C4H6O2+2H]+H+;93.07:[C7H10-H]+;95.0851:[C7H10]+H+;109.1017:[C8H12]+H+;125.0965:[C8H13O]+ UHFFFAOYSA DJSOIWVYQLXAFK 54.68383657173101 81.0702_293.0;89.0597_592.7;93.07_293.0;95.0851_526.1;109.1017_446.2;125.0965_379.6 6 19 1299 1299_CNP0338795 0.0008434797175455691 0.5152270804153004 InChI=1S/C20H32O4/c1-15(2)17(8-7-16(3)21)9-13-19(4,23)11-6-12-20(5)14-10-18(22)24-20/h6,9,12-13,15,17,23H,7-8,10-11,14H2,1-5H3 796.0;1256.0;796.0;796.0;796.0 2 81.0702:[C]=[C][C][C]([C])[C];93.07:[C][C]=[C][C]([C])[C][C];95.0851:[C]=[C][C]([C])[C]([C])[C];109.1017:[C]([C])[C]([C]=[C])[C]([C])[C];125.0965:[C](=[C][C][C]([C])[C])[C]([C])[O] 336.230059504 CNP0245673 C20H32O4 81.0702:[C6H10-H]+;93.07:[C7H11-2H]+;95.0851:[C7H12-H]+;109.1017:[C8H14-H]+;125.0965:[C8H14O-H]+ UHFFFAOYSA NONYMPHQXUGMIU 54.53028740674221 81.0702_293.0;93.07_293.0;95.0851_526.1;109.1017_446.2;125.0965_379.6 5 19 1299 1299_CNP0245673 0.0007042787014270478 0.514244024203285 InChI=1S/C20H32O4/c1-5-20(4,24)14-8-11-17(15-21)10-7-13-18(19(22)23)12-6-9-16(2)3/h5,9,11,13,21,24H,1,6-8,10,12,14-15H2,2-4H3,(H,22,23) 708.0;1060.0;960.0;796.0;796.0 2 81.0702:[C](=[C])[C]([C])[C][C];93.07:[C]([C][C][C])=C([C])[C];95.0851:[C]([C][C][C])=C([C])[C];109.1017:[C]([C][C][C]=[C])=C([C])[C];125.0965:[C](=[C])C([C])([C][C][C]=[C])[O] 336.230059504 CNP0200527 C20H32O4 81.0702:[C6H9]+;93.07:[C7H10-H]+;95.0851:[C7H10]+H+;109.1017:[C8H11+H]+H+;125.0965:[C8H11O+H]+H+ UHFFFAOYSA ACCLBNYEFRAUCK 54.42624330693484 81.0702_293.0;93.07_293.0;95.0851_526.1;109.1017_446.2;125.0965_379.6 5 19 1299 1299_CNP0200527 0.0006071172369352904 0.5128840502065437 InChI=1S/C20H32O4/c1-18(2)15-6-5-12-9-19(3,16(23)11-21)8-7-13(12)20(15,4)10-14(22)17(18)24/h9,13-15,17,21-22,24H,5-8,10-11H2,1-4H3 1492.0;1144.0;1044.0;1144.0;1144.0;1656.0 2 81.0702:[C][C][C][C]([C])[C];89.0597:[C]([C][O])([C][C])[O];93.07:[C]1[C][C][C]=[C][C]1[C];95.0851:[C]1[C][C][C]=[C][C]1[C];109.1017:[C]1[C][C]C([C])=[C][C]1[C];125.0965:[C]([C][C])[C]C([C])([C])[C][O] 336.230059504 CNP0111699 C20H32O4 81.0702:[C6H10-H]+;89.0597:[C4H7O2+H]+H+;93.07:[C7H9]+;95.0851:[C7H9+H]+H+;109.1017:[C8H11+H]+H+;125.0965:[C8H13O]+ UHFFFAOYSA ZVSKFZYNDQVXOH 54.28230721404117 81.0702_293.0;89.0597_592.7;93.07_293.0;95.0851_526.1;109.1017_446.2;125.0965_379.6 6 19 1299 1299_CNP0111699 0.0007786080761610835 0.5120765466155606 InChI=1S/C20H32O4/c1-7-18-13(3)8-9-17(21)14(4)10-12(2)11-15(5)19(22)16(6)20(23)24-18/h11-14,16,18H,7-10H2,1-6H3 796.0;1244.0;1044.0;796.0;696.0 2 81.0702:[C]([C])([C])[C]=[C][C];93.07:[C]([C][C][C])[C]=[C][C];95.0851:[C]([C][C][C])[C]=[C][C];109.1017:[C]([C])([C][C][C])[C]=[C][C];125.0965:[C]([C])[C]=C([C])C([C][C])=O 336.230059504 CNP0206480 C20H32O4 81.0702:[C6H10-H]+;93.07:[C7H11-2H]+;95.0851:[C7H11]+;109.1017:[C8H14-H]+;125.0965:[C8H12O]+H+ UHFFFAOYSA ODJJRJLSIKJGKE 54.196843144755846 81.0702_293.0;93.07_293.0;95.0851_526.1;109.1017_446.2;125.0965_379.6 5 19 1299 1299_CNP0206480 0.0010595290332143562 0.509822141839205 InChI=1S/C20H32O4/c1-7-14(3)18(21)23-16-15(19(4,5)22)11-10-13(2)9-8-12-20(6)17(16)24-20/h7,9,15-17,22H,8,10-12H2,1-6H3 796.0;1244.0;796.0;1044.0;696.0 2 81.0702:[C]([C][C])=C([C])[C];93.07:[C]([C])=C([C])[C][C][C];95.0851:[C]([C][C])=C([C])[C][C];109.1017:[C]([C][C])=C([C])[C][C][C];125.0965:[C]([C][C]C1([C])[C]O1)=[C][C] 336.230059504 CNP0149511 C20H32O4 81.0702:[C6H10-H]+;93.07:[C7H11-2H]+;95.0851:[C7H12-H]+;109.1017:[C8H13]+;125.0965:[C8H12O]+H+ UHFFFAOYSA AIMCLFUGDPYTKB 53.95824283615656 81.0702_293.0;93.07_293.0;95.0851_526.1;109.1017_446.2;125.0965_379.6 5 19 1299 1299_CNP0149511 0.0007210070994880634 0.5087358174990275 InChI=1S/C20H32O4/c1-14(11-18(23)24)7-9-19(3)15(2)8-10-20(13-22)16(12-21)5-4-6-17(19)20/h5,11,15,17,21-22H,4,6-10,12-13H2,1-3H3,(H,23,24) 1244.0;1856.0;1244.0;1044.0;1244.0;1244.0 2 81.0702:[C]([C])([C])[C]([C])[C];89.0597:[C]([C][O])[C][C][O];93.07:[C]([C]C([C])=[C])[C][C];95.0851:[C]([C]C([C])=[C])[C][C];109.1017:[C]([C])[C]([C])[C]([C])[C][C];125.0965:[C]=1[C][C][C]C([C])([C][O])[C]1 336.23005950399994 CNP0240970 C20H32O4 81.0702:[C6H11-2H]+;89.0597:[C4H6O2+2H]+H+;93.07:[C7H11-2H]+;95.0851:[C7H11]+;109.1017:[C8H15-2H]+;125.0965:[C8H10O+2H]+H+ UHFFFAOYSA SUIJWPJRFXANRY 53.84326910760356 81.0702_293.0;89.0597_592.7;93.07_293.0;95.0851_526.1;109.1017_446.2;125.0965_379.6 6 19 1299 1299_CNP0240970 0.000726021997544599 0.5080272017086487 InChI=1S/C20H32O4/c1-7-18(4,22)10-8-11-19(5)12-9-17(24-19)20(6,23)14-16(21)13-15(2)3/h7-8,11,13,17,22-23H,1,9-10,12,14H2,2-6H3 972.0;896.0;708.0;808.0;696.0 2 81.0702:[C](=[C])[C]([C])[C][C];89.0597:[C]([C][C]([C])[O])=O;93.07:[C](=[C])[C]([C])[C][C]=[C];95.0851:[C](=[C])[C]([C])[C][C]=[C];125.0965:[C][C]=[C]C1([C])[C][C][C]O1 336.230059504 CNP0250634 C20H32O4 81.0702:[C6H8]+H+;89.0597:[C4H6O2+2H]+H+;93.07:[C7H9]+;95.0851:[C7H9+H]+H+;125.0965:[C8H12O]+H+ UHFFFAOYSA HYSXHSFJFJWWOB 53.76827106464518 81.0702_293.0;89.0597_592.7;93.07_293.0;95.0851_526.1;125.0965_379.6 5 19 1299 1299_CNP0250634 0.0007077714441887873 0.5074008607689036 InChI=1S/C20H32O4/c1-12(2)20(24)11-13-6-7-15-18(3,14(13)10-16(20)21)8-5-9-19(15,4)17(22)23/h6,12,14-16,21,24H,5,7-11H2,1-4H3,(H,22,23) 1492.0;1144.0;1392.0;1492.0;1044.0;1392.0 2 81.0702:[C]([C])[C]([C])[C][C];89.0597:[C]([C])[C]([C][O])[O];93.07:[C]1[C]=[C][C][C]([C])[C]1;95.0851:[C]([C][C])[C]([C])[C][C];109.1017:[C]1[C][C][C]([C])[C][C]1[C];125.0965:[C][C]=[C][C][C]([C]([C])[C])[O] 336.230059504 CNP0231875 C20H32O4 81.0702:[C6H10-H]+;89.0597:[C4H7O2+H]+H+;93.07:[C7H8]+H+;95.0851:[C7H12-H]+;109.1017:[C8H12]+H+;125.0965:[C8H13O]+ UHFFFAOYSA VSIFYEMLGOJJIH 53.70198077681446 81.0702_293.0;89.0597_592.7;93.07_293.0;95.0851_526.1;109.1017_446.2;125.0965_379.6 6 19 1299 1299_CNP0231875 0.0008249026323520609 0.503073378095171 InChI=1S/C20H32O4/c1-3-4-5-6-7-8-9-17(21)15-18(22)12-10-16-11-13-19(23)20(14-16)24-2/h11,13-14,17,21,23H,3-10,12,15H2,1-2H3 1672.0;896.0;1772.0;908.0 2 81.0702:[C][C]c([c][c])[c];89.0597:[C]([C])([C][C]=O)[O];125.0965:[C][C]c([c][c])[c][c]O[C];189.059:[C]([C]c1[c][c]c([c][c]1)[O])C([C][C][O])=O 336.230059504 CNP0348621 C20H32O4 81.0702:[C6H7+H]+H+;89.0597:[C4H6O2+2H]+H+;125.0965:[C8H10O+2H]+H+;189.059:[C11H11O3-2H]+ UHFFFAOYSA POEQJXMZRAIOBX 53.24397132250526 81.0702_293.0;89.0597_592.7;125.0965_379.6;189.059_279.7 4 19 1299 1299_CNP0348621 0.0005075865690179466 0.5028182863242436 InChI=1S/C20H32O4/c1-12(2)20(24)11-13-6-7-15-18(3,14(13)10-16(20)21)8-5-9-19(15,4)17(22)23/h11-12,14-16,21,24H,5-10H2,1-4H3,(H,22,23) 1492.0;1144.0;1656.0;1492.0;1044.0;1392.0 2 81.0702:[C]([C])[C]([C])[C][C];89.0597:[C]([C])[C]([C][O])[O];93.07:[C]1[C][C][C][C]([C])[C]1;95.0851:[C]([C][C])[C]([C])[C][C];109.1017:[C]1[C][C][C]([C])[C][C]1[C];125.0965:[C][C][C]=[C][C]([C]([C])[C])[O] 336.230059504 CNP0279945 C20H32O4 81.0702:[C6H10-H]+;89.0597:[C4H7O2+H]+H+;93.07:[C7H9]+;95.0851:[C7H12-H]+;109.1017:[C8H12]+H+;125.0965:[C8H13O]+ UHFFFAOYSA QNIIWXJIRJWWRG 53.2169730762707 81.0702_293.0;89.0597_592.7;93.07_293.0;95.0851_526.1;109.1017_446.2;125.0965_379.6 6 19 1299 1299_CNP0279945 0.0008221750795885245 0.5025106227406273 InChI=1S/C20H32O4/c1-6-12(2)15-8-7-14-18(13(3)11-16(21)19(14)23)20(15,4)17(22)9-10-24-5/h7-10,12-16,18-19,21,23H,6,11H2,1-5H3 1044.0;1144.0;796.0;1044.0;1044.0 2 81.0702:[C](=[C])[C][C]([C])[C];89.0597:[C][C][C]([C][O])[O];95.0851:[C]([C])[C]([C])[C][C]=[C];109.1017:[C]([C])[C]([C])[C][C]=[C][C];125.0965:[C]([C])[C]([C])[C][C]([C])[C]=O 336.230059504 CNP0078907 C20H32O4 81.0702:[C6H9]+;89.0597:[C4H7O2+H]+H+;95.0851:[C7H12-H]+;109.1017:[C8H13]+;125.0965:[C8H13O]+ UHFFFAOYSA RGGZASMNPBPUCJ 53.1844107668019 81.0702_293.0;89.0597_592.7;95.0851_526.1;109.1017_446.2;125.0965_379.6 5 19 1299 1299_CNP0078907 0.0006682906577565943 0.5018284524754059 InChI=1S/C20H32O4/c1-18(11-21)8-13(22)9-19(2)14-6-17-20(3,16(23)10-24-17)7-12(14)4-5-15(18)19/h7,13-17,21-23H,4-6,8-11H2,1-3H3 1392.0;1144.0;1404.0;1604.0;1604.0;1044.0 2 81.0702:[C][C][C]=[C][C][C];89.0597:[C]([C][C][C][O])[O];93.07:[C]1=[C][C]([C])[C][C][C]1;95.0851:[C]1=[C][C]([C])[C][C][C]1;109.1017:C1([C])=[C][C]([C])[C][C][C]1;125.0965:[C]1([C][C]([C])[C][C]([C])[C]1)[O] 336.230059504 CNP0287203 C20H32O4 81.0702:[C6H8]+H+;89.0597:[C4H7O2+H]+H+;93.07:[C7H8]+H+;95.0851:[C7H8+2H]+H+;109.1017:[C8H10+2H]+H+;125.0965:[C8H12O]+H+ UHFFFAOYSA SSCNZSNVLHHQET 53.11221164909855 81.0702_293.0;89.0597_592.7;93.07_293.0;95.0851_526.1;109.1017_446.2;125.0965_379.6 6 19 1299 1299_CNP0287203 0.0006990316550071536 0.4991253407739228 InChI=1S/C20H32O4/c1-18(11-21)8-13(22)9-19(2)14-6-17-20(3,16(23)10-24-17)7-12(14)4-5-15(18)19/h13,15-17,21-23H,4-11H2,1-3H3 1656.0;1144.0;1392.0;1592.0;1592.0;1044.0 2 81.0702:[C][C][C][C][C][C];89.0597:[C]([C][C][C][O])[O];93.07:[C]1[C][C]=[C][C]([C])[C]1;95.0851:[C]1[C][C]=[C][C]([C])[C]1;109.1017:[C]1[C][C]=C([C])[C]([C])[C]1;125.0965:[C]1([C][C]([C])[C][C]([C])[C]1)[O] 336.230059504 CNP0183551 C20H32O4 81.0702:[C6H9]+;89.0597:[C4H7O2+H]+H+;93.07:[C7H8]+H+;95.0851:[C7H8+2H]+H+;109.1017:[C8H10+2H]+H+;125.0965:[C8H12O]+H+ UHFFFAOYSA PUSLFKCUWMTXFL 52.82612137244698 81.0702_293.0;89.0597_592.7;93.07_293.0;95.0851_526.1;109.1017_446.2;125.0965_379.6 6 19 1299 1299_CNP0183551 0.0006987898851518895 0.4991253407739228 InChI=1S/C20H32O4/c1-18(11-21)8-12(22)9-20(3)14-6-7-19(2)16(23)10-24-17(19)13(14)4-5-15(18)20/h12,15-17,21-23H,4-11H2,1-3H3 1656.0;1144.0;1392.0;1592.0;1592.0;1044.0 2 81.0702:[C][C][C][C]([C])[C];89.0597:[C]([C][C][C][O])[O];93.07:[C]1[C][C]=[C][C]([C])[C]1;95.0851:[C]1[C][C]=[C][C]([C])[C]1;109.1017:[C]1[C][C]=C([C])[C]([C])[C]1;125.0965:[C]1([C][C]([C])[C][C]([C])[C]1)[O] 336.230059504 CNP0422584 C20H32O4 81.0702:[C6H9]+;89.0597:[C4H7O2+H]+H+;93.07:[C7H8]+H+;95.0851:[C7H8+2H]+H+;109.1017:[C8H10+2H]+H+;125.0965:[C8H12O]+H+ UHFFFAOYSA JMVOKTZSCPYVLB 52.82612137244698 81.0702_293.0;89.0597_592.7;93.07_293.0;95.0851_526.1;109.1017_446.2;125.0965_379.6 6 19 1299 1299_CNP0422584 0.0006602176779574916 0.497767166650073 InChI=1S/C20H32O4/c1-17(2)7-4-8-18(3)13-6-5-12-9-19(13,10-20(12,24)11-21)16(23)14(22)15(17)18/h12-13,15-16,21,23-24H,4-11H2,1-3H3 1492.0;1492.0;1492.0;1392.0;1044.0;1392.0 2 81.0702:[C]([C])[C]([C])[C][C];89.0597:[C]([C])[C]([C][O])[O];93.07:[C]1[C][C][C][C]([C])[C]1;95.0851:[C]1[C][C][C][C]([C])[C]1;109.1017:[C]1[C][C][C]([C])[C][C]1[C];125.0965:[C]([C][C])C([C])([C])[C][C]=O 336.23005950399994 CNP0125616 C20H32O4 81.0702:[C6H10-H]+;89.0597:[C4H7O2+H]+H+;93.07:[C7H10-H]+;95.0851:[C7H10]+H+;109.1017:[C8H13]+;125.0965:[C8H13O]+ UHFFFAOYSA DXKOYDRYFOHLGA 52.68237577339532 81.0702_293.0;89.0597_592.7;93.07_293.0;95.0851_526.1;109.1017_446.2;125.0965_379.6 6 19 1299 1299_CNP0125616 0.0005685355817843206 0.4975231161848395 InChI=1S/C20H32O4/c1-13(2)16-9-7-15(4)17(8-6-14(3)12-19(23)24)20(16,5)11-10-18(21)22/h7,14,16-17H,1,6,8-12H2,2-5H3,(H,21,22)(H,23,24) 960.0;448.0;1044.0;1044.0;696.0 2 81.0702:[C]([C])[C]C(=[C])[C];89.0597:[C]([C])[C]C(=O)[O];93.07:[C]([C]=[C][C])[C][C]=[C];95.0851:C(=[C])([C])[C][C]([C])[C];109.1017:[C]([C]=[C][C])[C]C(=[C])[C] 336.23005950399994 CNP0278978 C20H32O4 81.0702:[C6H9]+;89.0597:[C4H7O2+H]+H+;93.07:[C7H9]+;95.0851:[C7H11]+;109.1017:[C8H12]+H+ UHFFFAOYSA QWRPJDGRCGZWSK 52.65654611009384 81.0702_293.0;89.0597_592.7;93.07_293.0;95.0851_526.1;109.1017_446.2 5 19 1299 1299_CNP0278978 0.0009840122563129384 0.4972367759704905 InChI=1S/C20H32O4/c1-11-8-14-13(18(14,3)4)6-7-19(5,23)10-15-16(21)12(2)9-20(15,24)17(11)22/h10-14,16,21,23-24H,6-9H2,1-5H3 796.0;1244.0;796.0;796.0;1044.0 2 81.0702:[C]1([C])[C]C1([C])[C];93.07:[C][C][C]1[C]C1([C])[C];95.0851:[C]1([C])[C]([C])C1([C])[C];109.1017:[C][C][C]1[C]([C])C1([C])[C];125.0965:[C]([C][C]1[C][C]1[C])[C]([C])[O] 336.230059504 CNP0203536 C20H32O4 81.0702:[C6H10-H]+;93.07:[C7H11-2H]+;95.0851:[C7H12-H]+;109.1017:[C8H14-H]+;125.0965:[C8H13O]+ UHFFFAOYSA ZFDMXNDICCVTAD 52.626240610289805 81.0702_293.0;93.07_293.0;95.0851_526.1;109.1017_446.2;125.0965_379.6 5 19 1299 1299_CNP0203536 0.0007155866673247901 0.4960273897675391 InChI=1S/C20H32O4/c1-17(2)15(23)5-6-18(3)14-8-12-4-7-19(14,9-13(22)16(17)18)10-20(12,24)11-21/h12-14,16,21-22,24H,4-11H2,1-3H3 1392.0;1492.0;1492.0;1392.0;1392.0;1144.0 2 81.0702:[C]1[C][C][C][C][C]1;89.0597:[C]([C])[C]([C][O])[O];93.07:[C]1[C][C][C][C][C]1[C];95.0851:[C]1[C][C][C][C][C]1[C];109.1017:[C]1[C][C][C][C]C1([C])[C];125.0965:[C]1[C]C([C]([C])[C][C]1[C])=O 336.23005950399994 CNP0253961 C20H32O4 81.0702:[C6H8]+H+;89.0597:[C4H7O2+H]+H+;93.07:[C7H10-H]+;95.0851:[C7H10]+H+;109.1017:[C8H12]+H+;125.0965:[C8H11O+H]+H+ UHFFFAOYSA MIGVEZTXNXZEOW 52.49824233585995 81.0702_293.0;89.0597_592.7;93.07_293.0;95.0851_526.1;109.1017_446.2;125.0965_379.6 6 19 1299 1299_CNP0253961 0.0005757111424777475 0.4951217039975822 InChI=1S/C20H32O4/c1-2-3-4-5-6-7-9-15(21)12-13-18(22)16-14-17(16)19-10-8-11-20(23)24-19/h6-7,12-13,15-19,21-22H,2-5,8-11,14H2,1H3 796.0;896.0;1256.0;796.0;696.0 2 81.0702:[C]([C])[C][C][C]=[C];89.0597:[C](=[C][C][O])[C][O];93.07:[C]([C][C])[C][C]1[C][C]1;95.0851:[C]([C])[C][C][C]=[C][C];125.0965:[C]([C])[C]=[C][C][C]([C]=[C])[O] 336.230059504 CNP0269680 C20H32O4 81.0702:[C6H10-H]+;89.0597:[C4H6O2+2H]+H+;93.07:[C7H11-2H]+;95.0851:[C7H12-H]+;125.0965:[C8H12O]+H+ UHFFFAOYSA MYTQAYDWGRSARV 52.40238692139661 81.0702_293.0;89.0597_592.7;93.07_293.0;95.0851_526.1;125.0965_379.6 5 19 1299 1299_CNP0269680 0.0010752528941753567 0.4950920398091534 InChI=1S/C20H32O4/c1-17(2,23)20(24)9-6-14-13(11-20)15(22)10-16-18(3,12-21)7-5-8-19(14,16)4/h11,14,16,21,23-24H,5-10,12H2,1-4H3 1156.0;696.0;1492.0;1044.0;1044.0 2 81.0702:[C]([C][C])[C]([C])[C];89.0597:C([C])([C])([C][O])[O];95.0851:[C]([C])[C]([C])[C][C][C];109.1017:[C]1[C][C][C]([C])[C][C]1[C];125.0965:[C]1[C][C][C]([C])[C][C]1[C][O] 336.23005950399994 CNP0132498 C20H32O4 81.0702:[C6H10-H]+;89.0597:[C4H8O2]+H+;95.0851:[C7H12-H]+;109.1017:[C8H12]+H+;125.0965:[C8H13O]+ UHFFFAOYSA REMAFSUYXZQVFM 52.3992473412344 81.0702_293.0;89.0597_592.7;95.0851_526.1;109.1017_446.2;125.0965_379.6 5 19 1299 1299_CNP0132498 0.0007085920932968884 0.4945270315472104 InChI=1S/C20H32O4/c1-13(9-11-21)8-10-19(3)14(2)12-17(22)20(4)15(18(23)24)6-5-7-16(19)20/h6,9,14,16-17,21-22H,5,7-8,10-12H2,1-4H3,(H,23,24) 708.0;1044.0;1044.0;1056.0;796.0 2 81.0702:[C][C]C([C])=[C][C];93.07:[C]=1[C][C][C][C]([C])[C]1;95.0851:[C]([C]C([C])=[C])[C][C];109.1017:[C]([C]C([C])=[C][C])[C][C];125.0965:[C]([C]C([C])=[C][C][O])[C][C] 336.23005950399994 CNP0105292 C20H32O4 81.0702:[C6H9]+;93.07:[C7H9]+;95.0851:[C7H11]+;109.1017:[C8H12]+H+;125.0965:[C8H14O-H]+ UHFFFAOYSA GTOZGWPAQKVWLE 52.33944834370092 81.0702_293.0;93.07_293.0;95.0851_526.1;109.1017_446.2;125.0965_379.6 5 19 1299 1299_CNP0105292 0.0008204066425285429 0.4934009030226813 InChI=1S/C20H32O4/c1-5-17(2)10-7-13-18(3)8-6-9-19(4,16(22)23)14(18)11-15(21)20(13,24)12-17/h5,13-15,21,24H,1,6-12H2,2-4H3,(H,22,23) 796.0;1492.0;796.0;1044.0;1144.0 2 81.0702:[C](=[C])C([C])([C])[C];89.0597:[C]([C])([C]([C])[O])[O];95.0851:[C](=[C])C([C])([C][C])[C];109.1017:[C]1[C][C][C]([C])[C][C]1[C];125.0965:[C](=[C])[C]1[C][C][C][C]([C]1)[O] 336.23005950399994 CNP0344157 C20H32O4 81.0702:[C6H10-H]+;89.0597:[C4H7O2+H]+H+;95.0851:[C7H12-H]+;109.1017:[C8H12]+H+;125.0965:[C8H11O+H]+H+ UHFFFAOYSA QNZWJRGPVBBJNF 52.220261844322806 81.0702_293.0;89.0597_592.7;95.0851_526.1;109.1017_446.2;125.0965_379.6 5 19 1299 1299_CNP0344157 0.0007081428843809805 0.4931924707189704 InChI=1S/C20H32O4/c1-7-19(5,22)12-9-10-15(3)14-23-18(21)16(4)17-11-13-20(6,8-2)24-17/h7-8,10,16-17,22H,1-2,9,11-14H2,3-6H3 708.0;896.0;1072.0;972.0;696.0 2 81.0702:[C](=[C])[C]([C])[C][C];89.0597:[C]([C])C(=O)O[C];93.07:[C](=[C])[C]([C])[C][C][C];95.0851:[C](=[C])[C]([C])[C][C][C];125.0965:[C](=[C])C([C])([C][C][C]=[C])[O] 336.230059504 CNP0348388 C20H32O4 81.0702:[C6H9]+;89.0597:[C4H6O2+2H]+H+;93.07:[C7H10-H]+;95.0851:[C7H10]+H+;125.0965:[C8H12O]+H+ UHFFFAOYSA KQTYDMMVMJEHAN 52.198201914132326 81.0702_293.0;89.0597_592.7;93.07_293.0;95.0851_526.1;125.0965_379.6 5 19 1299 1299_CNP0348388 0.0007936684787240477 0.4929013469694716 InChI=1S/C20H32O4/c1-13-5-6-17-20(4,22)10-8-18(24-17)19(3,21)9-7-15-14(2)12-23-16(15)11-13/h11,16-18,21-22H,5-10,12H2,1-4H3 1404.0;1504.0;1516.0;1416.0;1604.0;1056.0 2 81.0702:[C]([C]C([C])=[C])[C];89.0597:C([C])([C])([C][O])[O];93.07:[C][C]C(=C([C])[C])[C];95.0851:[C][C]C(=C([C])[C])[C];109.1017:[C]([C])=[C][C]C([C])=[C][C];125.0965:[C]([C])[C]1[C]([C])[C][C][C]O1 336.23005950399994 CNP0130974 C20H32O4 81.0702:[C6H9]+;89.0597:[C4H7O2+H]+H+;93.07:[C7H10-H]+;95.0851:[C7H10]+H+;109.1017:[C8H10+2H]+H+;125.0965:[C8H12O]+H+ UHFFFAOYSA VUVMCACERNBHPG 52.167390137472026 81.0702_293.0;89.0597_592.7;93.07_293.0;95.0851_526.1;109.1017_446.2;125.0965_379.6 6 19 1299 1299_CNP0130974 0.0006232061393575322 0.4911758016360057 InChI=1S/C20H32O4/c1-5-6-16(21)13-17(22)10-8-15-9-12-19(23)20(24-4)18(15)11-7-14(2)3/h9,12,14,16,21,23H,5-8,10-11,13H2,1-4H3 896.0;1684.0;1572.0;1572.0;708.0 2 89.0597:[C]([C])([C][C]=O)[O];93.07:[C]([C][C]([C])[C])[c][c];95.0851:[C]([C][C]([C])[C])[c][c];109.1017:[C]([C][C]([C])[C])[c][c][C];125.0965:[C]([C])[C][C][C]C([C][C])=O 336.230059504 CNP0099746 C20H32O4 89.0597:[C4H6O2+2H]+H+;93.07:[C7H10-H]+;95.0851:[C7H11]+;109.1017:[C8H13]+;125.0965:[C8H13O]+ UHFFFAOYSA XOPCCMVBYLZZMP 51.984762929889285 89.0597_592.7;93.07_293.0;95.0851_526.1;109.1017_446.2;125.0965_379.6 5 19 1299 1299_CNP0099746 0.0004953912967990576 0.4911758016360057 InChI=1S/C20H32O4/c1-4-6-7-9-18-15(11-13-19(23)20(18)24-3)10-12-17(22)14-16(21)8-5-2/h11,13,16,21,23H,4-10,12,14H2,1-3H3 896.0;1684.0;1572.0;1572.0;708.0 2 89.0597:[C]([C])([C][C]=O)[O];93.07:[C]([C])[C][C][C][c][c];95.0851:[C]([C])[C][C][C][c][c];109.1017:[C]([C])[C][C][C][c][c][C];125.0965:[C]([C])[C][C][C]C([C][C])=O 336.230059504 CNP0192034 C20H32O4 89.0597:[C4H6O2+2H]+H+;93.07:[C7H10-H]+;95.0851:[C7H11]+;109.1017:[C8H13]+;125.0965:[C8H13O]+ UHFFFAOYSA INXSWTFQPWVYBO 51.984762929889285 89.0597_592.7;93.07_293.0;95.0851_526.1;109.1017_446.2;125.0965_379.6 5 19 1299 1299_CNP0192034 0.0004958206049184211 0.4910563009815104 InChI=1S/C20H32O4/c1-17-6-5-16(23)18(2,11-21)14(17)4-8-19-7-3-13(9-15(17)19)20(24,10-19)12-22/h13-15,21-22,24H,3-12H2,1-2H3 1392.0;1492.0;1492.0;1392.0;1392.0;1244.0 2 81.0702:[C]1[C][C][C][C][C]1;89.0597:[C]([C])[C]([C][O])[O];93.07:[C]1[C][C][C][C][C]1[C];95.0851:[C]1[C][C][C][C][C]1[C];109.1017:[C]1[C][C][C][C]C1([C])[C];125.0965:[C]1[C]C([C]([C])[C][C]1[C])=O 336.23005950399994 CNP0108178 C20H32O4 81.0702:[C6H8]+H+;89.0597:[C4H7O2+H]+H+;93.07:[C7H10-H]+;95.0851:[C7H10]+H+;109.1017:[C8H12]+H+;125.0965:[C8H10O+2H]+H+ UHFFFAOYSA SYLBWUCYLWBMER 51.97211529298775 81.0702_293.0;89.0597_592.7;93.07_293.0;95.0851_526.1;109.1017_446.2;125.0965_379.6 6 19 1299 1299_CNP0108178 0.0005858455809295559 0.4910563009815104 InChI=1S/C20H32O4/c1-17(2)14-6-7-19-8-12(20(24,10-19)11-21)4-5-15(19)18(14,3)9-13(22)16(17)23/h12,14-16,21,23-24H,4-11H2,1-3H3 1392.0;1492.0;1492.0;1392.0;1392.0;1244.0 2 81.0702:[C]1[C][C][C][C][C]1;89.0597:[C]([C])[C]([C][O])[O];93.07:[C]1[C][C][C][C]([C])[C]1;95.0851:[C]1[C][C][C][C]([C])[C]1;109.1017:[C]1[C][C][C]C([C])([C])[C]1;125.0965:[C]1[C][C]2[C][C]([C][C]2[O])[C]1 336.23005950399994 CNP0224055 C20H32O4 81.0702:[C6H8]+H+;89.0597:[C4H7O2+H]+H+;93.07:[C7H10-H]+;95.0851:[C7H10]+H+;109.1017:[C8H12]+H+;125.0965:[C8H10O+2H]+H+ UHFFFAOYSA PDTSXGBDZWSUTI 51.97211529298775 81.0702_293.0;89.0597_592.7;93.07_293.0;95.0851_526.1;109.1017_446.2;125.0965_379.6 6 19 1299 1299_CNP0224055 0.0005706429072954195 0.4910563009815104 InChI=1S/C20H32O4/c1-17-7-6-16(23)18(2,11-21)14(17)5-8-19-9-13(3-4-15(17)19)20(24,10-19)12-22/h13-15,21-22,24H,3-12H2,1-2H3 1392.0;1492.0;1492.0;1392.0;1392.0;1244.0 2 81.0702:[C]1[C][C][C][C][C]1;89.0597:[C]([C])[C]([C][O])[O];93.07:[C]1[C][C][C][C]([C])[C]1;95.0851:[C]1[C][C][C][C]([C])[C]1;109.1017:[C]1[C][C][C]C([C])([C])[C]1;125.0965:[C]1[C]C([C]([C])[C][C]1[C])=O 336.23005950399994 CNP0225476 C20H32O4 81.0702:[C6H8]+H+;89.0597:[C4H7O2+H]+H+;93.07:[C7H10-H]+;95.0851:[C7H10]+H+;109.1017:[C8H12]+H+;125.0965:[C8H10O+2H]+H+ UHFFFAOYSA WAAHRCXULJPVOJ 51.97211529298775 81.0702_293.0;89.0597_592.7;93.07_293.0;95.0851_526.1;109.1017_446.2;125.0965_379.6 6 19 1299 1299_CNP0225476 0.000576269531295846 0.4910563009815104 InChI=1S/C20H32O4/c1-17(11-21)8-14(23)9-18(2)15(17)5-6-19-7-13(3-4-16(18)19)20(24,10-19)12-22/h13,15-16,21-22,24H,3-12H2,1-2H3 1392.0;1492.0;1492.0;1392.0;1392.0;1244.0 2 81.0702:[C]1[C][C][C][C][C]1;89.0597:[C]([C])[C]([C][O])[O];93.07:[C]1[C][C][C][C]([C])[C]1;95.0851:[C]1[C][C][C][C]([C])[C]1;109.1017:[C]1[C][C][C]C([C])([C])[C]1;125.0965:C1([C][C]([C])[C][C]([C])[C]1)=O 336.23005950399994 CNP0323966 C20H32O4 81.0702:[C6H8]+H+;89.0597:[C4H7O2+H]+H+;93.07:[C7H10-H]+;95.0851:[C7H10]+H+;109.1017:[C8H12]+H+;125.0965:[C8H10O+2H]+H+ UHFFFAOYSA GXISQCNZGGOFKX 51.97211529298775 81.0702_293.0;89.0597_592.7;93.07_293.0;95.0851_526.1;109.1017_446.2;125.0965_379.6 6 19 1299 1299_CNP0323966 0.000572333066097193 0.4910563009815104 InChI=1S/C20H32O4/c1-17(2)14-6-9-19-10-13(20(23,11-19)12-21)4-5-15(19)18(14,3)8-7-16(22)24-17/h13-15,21,23H,4-12H2,1-3H3 1392.0;1492.0;1492.0;1392.0;1392.0;1244.0 2 81.0702:[C]1[C][C][C][C][C]1;89.0597:[C]([C])[C]([C][O])[O];93.07:[C]1[C][C][C][C]([C])[C]1;95.0851:[C]1[C][C][C][C]([C])[C]1;109.1017:[C]1[C][C][C]C([C])([C])[C]1;125.0965:[C]1[C][C]2[C][C]([C][C]2[O])[C]1 336.23005950399994 CNP0344539 C20H32O4 81.0702:[C6H8]+H+;89.0597:[C4H7O2+H]+H+;93.07:[C7H10-H]+;95.0851:[C7H10]+H+;109.1017:[C8H12]+H+;125.0965:[C8H10O+2H]+H+ UHFFFAOYSA LHQUPRKKVDCGTK 51.97211529298775 81.0702_293.0;89.0597_592.7;93.07_293.0;95.0851_526.1;109.1017_446.2;125.0965_379.6 6 19 1299 1299_CNP0344539 0.0008754266606840264 0.4910234876814858 InChI=1S/C20H32O4/c1-13-7-10-19(3)15(5-6-16(21)20(19,4)23)18(13,2)9-8-14-11-17(22)24-12-14/h11,13,15-16,21,23H,5-10,12H2,1-4H3 1244.0;696.0;1244.0;1244.0;1056.0 2 81.0702:[C]([C])([C])[C]([C])[C];89.0597:[C]([C])([C]([C])[O])[O];95.0851:[C][C][C]([C])[C]([C])[C];109.1017:[C]([C])[C]([C])[C]([C])[C][C];125.0965:[C]1[C][C][C]([C])C([C])([C]1)[O] 336.23005950399994 CNP0269574 C20H32O4 81.0702:[C6H11-2H]+;89.0597:[C4H8O2]+H+;95.0851:[C7H13-2H]+;109.1017:[C8H15-2H]+;125.0965:[C8H12O]+H+ UHFFFAOYSA RRVXJQPZINNEBB 51.968642419085896 81.0702_293.0;89.0597_592.7;95.0851_526.1;109.1017_446.2;125.0965_379.6 5 19 1299 1299_CNP0269574 0.0008404689864324585 0.490388899280089 InChI=1S/C20H32O4/c1-6-18(3,24)10-11-19(4)13(2)12-16(21)20(5)14(17(22)23)8-7-9-15(19)20/h6,8,13,15-16,21,24H,1,7,9-12H2,2-5H3,(H,22,23) 708.0;1044.0;1144.0;1056.0;796.0 2 81.0702:[C](=[C])[C]([C])[C][C];93.07:[C]=1[C][C][C][C]([C])[C]1;95.0851:[C]=1[C][C][C][C]([C])[C]1;109.1017:[C](=[C])[C]([C])[C][C][C][C];125.0965:[C](=[C])C([C])([C][C][C][C])[O] 336.230059504 CNP0259697 C20H32O4 81.0702:[C6H9]+;93.07:[C7H9]+;95.0851:[C7H9+H]+H+;109.1017:[C8H12]+H+;125.0965:[C8H14O-H]+ UHFFFAOYSA BIIFCZDCGXXKGJ 51.90147924147252 81.0702_293.0;93.07_293.0;95.0851_526.1;109.1017_446.2;125.0965_379.6 5 19 1299 1299_CNP0259697 0.0008190292703694094 0.4890960854100692 InChI=1S/C20H32O4/c1-3-5-6-8-13-18(21)15-11-12-16-19(22)14-9-7-10-17-20(23)24-4-2/h11-12,15-16H,3-10,13-14,17H2,1-2H3 448.0;1291.0;1455.0;696.0 2 89.0597:[C]([C])OC([C])=O;95.0851:[C]([C])[C][C][C][C][C];109.1017:[C]([C])[C][C][C][C][C][C];125.0965:[C]([C])[C][C][C]C([C]=[C])=O 336.230059504 CNP0316610 C20H32O4 89.0597:[C4H7O2+H]+H+;95.0851:[C7H13-2H]+;109.1017:[C8H14-H]+;125.0965:[C8H12O]+H+ UHFFFAOYSA PYZRVOGCTHXLCN 51.76465120083698 89.0597_592.7;95.0851_526.1;109.1017_446.2;125.0965_379.6 4 19 1299 1299_CNP0316610 0.00103916293553517 0.4876798694355121 InChI=1S/C20H32O4/c1-14(2)5-4-8-20(13-21)15-6-9-18(3)12-19(23,10-7-17(18)22)16(15)11-24-20/h4-5,8,15-17,21-23H,6-7,9-13H2,1-3H3 348.0;1492.0;1056.0;1156.0;708.0 2 81.0702:[C]([C]=[C])=C([C])[C];89.0597:[C]([C][C][O])[C][O];93.07:[C]([C]=[C][C])=C([C])[C];95.0851:[C]([C]=[C][C])=C([C])[C];125.0965:[C]([C]=[C][C][C][O])=C([C])[C] 336.230059504 CNP0306674 C20H32O4 81.0702:[C6H9]+;89.0597:[C4H7O2+H]+H+;93.07:[C7H9]+;95.0851:[C7H9+H]+H+;125.0965:[C8H12O]+H+ UHFFFAOYSA KRPQZWFQTXTNJO 51.6147626040257 81.0702_293.0;89.0597_592.7;93.07_293.0;95.0851_526.1;125.0965_379.6 5 19 1299 1299_CNP0306674 0.0006058056641179795 0.4864985506366557 InChI=1S/C20H32O4/c1-13-6-5-7-16-19(3,9-8-15(12-21)11-18(23)24)14(2)10-17(22)20(13,16)4/h6,11,14,16-17,21-22H,5,7-10,12H2,1-4H3,(H,23,24) 1244.0;1044.0;1044.0;696.0;1044.0 2 81.0702:[C]([C])([C])[C]([C])[C];93.07:[C]=1[C][C][C][C]([C])[C]1;95.0851:[C]([C][C])=C([C])[C][C];109.1017:[C]=1[C][C][C][C]([C])C1[C];125.0965:[C]([C])=C([C])[C]([C])[C]([C])[O] 336.230059504 CNP0250476 C20H32O4 81.0702:[C6H11-2H]+;93.07:[C7H9]+;95.0851:[C7H11]+;109.1017:[C8H12]+H+;125.0965:[C8H13O]+ UHFFFAOYSA WRCVUQWHXHGCEC 51.48973491027812 81.0702_293.0;93.07_293.0;95.0851_526.1;109.1017_446.2;125.0965_379.6 5 19 1299 1299_CNP0250476 0.000676268843260638 0.4864985506366557 InChI=1S/C20H32O4/c1-13-6-5-7-16-19(3,9-8-15(12-21)11-18(23)24)14(2)10-17(22)20(13,16)4/h11,14,16-17,21-22H,1,5-10,12H2,2-4H3,(H,23,24) 1244.0;1044.0;1044.0;696.0;1044.0 2 81.0702:[C]([C])([C])[C]([C])[C];93.07:[C]1[C][C][C][C]C1=[C];95.0851:[C]([C][C])C(=[C])[C][C];109.1017:[C]1[C][C][C][C]([C])C1=[C];125.0965:[C]([C])C(=[C])[C]([C])[C]([C])[O] 336.230059504 CNP0406760 C20H32O4 81.0702:[C6H11-2H]+;93.07:[C7H9]+;95.0851:[C7H11]+;109.1017:[C8H12]+H+;125.0965:[C8H13O]+ UHFFFAOYSA CYWUNMLLQGEDBG 51.48973491027812 81.0702_293.0;93.07_293.0;95.0851_526.1;109.1017_446.2;125.0965_379.6 5 19 1299 1299_CNP0406760 0.0006592450425311361 0.4842095199001548 InChI=1S/C20H32O4/c1-10-5-6-15(21)20(4)19-16-13(12(3)9-23-20)8-11(2)18(22)17(16)14(7-10)24-19/h5,11-19,21-22H,6-9H2,1-4H3 1156.0;1492.0;1504.0;1404.0;1504.0;1404.0 2 81.0702:[C]([C]=C([C])[C])[C];89.0597:[C]([C])([C][O])O[C];93.07:[C][C]=C([C])[C][C][C];95.0851:[C][C]=C([C])[C][C][C];109.1017:[C]([C])[C][C]([C]([C])[C])[C];125.0965:[C]([C]=C([C])[C])[C]([C][C])[O] 336.230059504 CNP0017666 C20H32O4 81.0702:[C6H7+H]+H+;89.0597:[C4H7O2+H]+H+;93.07:[C7H10-H]+;95.0851:[C7H10]+H+;109.1017:[C8H14-H]+;125.0965:[C8H13O]+ UHFFFAOYSA IVCTXKVNHQMASK 51.24746988056802 81.0702_293.0;89.0597_592.7;93.07_293.0;95.0851_526.1;109.1017_446.2;125.0965_379.6 6 19 1299 1299_CNP0017666 0.0006379070434813478 0.483971690205197 InChI=1S/C20H32O4/c1-2-3-6-9-15(21)12-13-16-17-10-7-4-5-8-11-20(23)24-19(17)14-18(16)22/h4,7,12-13,15-19,21-22H,2-3,5-6,8-11,14H2,1H3 796.0;1551.0;1072.0;708.0;1044.0 2 81.0702:[C]([C]=[C][C])[C][C];93.07:[C]([C]=[C][C])[C][C][C];95.0851:[C]([C])[C][C][C][C][C];109.1017:[C]([C])[C][C][C][C][C]=[C];125.0965:[C]([C])[C][C][C]([C]=[C][C])[O] 336.230059504 CNP0281241 C20H32O4 81.0702:[C6H10-H]+;93.07:[C7H10-H]+;95.0851:[C7H12-H]+;109.1017:[C8H13]+;125.0965:[C8H13O]+ UHFFFAOYSA ZVWMOTMHZYWJPF 51.22229860733165 81.0702_293.0;93.07_293.0;95.0851_526.1;109.1017_446.2;125.0965_379.6 5 19 1299 1299_CNP0281241 0.0009587835051691251 0.4837097906007571 InChI=1S/C20H32O4/c1-13-7-11-19(3)15(6-5-9-20(19,4)23)18(13,2)10-8-14-12-16(21)24-17(14)22/h12-13,15,17,22-23H,5-11H2,1-4H3 1244.0;1520.0;1244.0;1056.0;796.0 2 81.0702:[C]([C])([C])[C]([C])[C];89.0597:[C][C][C][C]([O])[O];95.0851:[C][C][C]([C])[C]([C])[C];109.1017:[C]1[C][C][C]([C])[C]([C])[C]1;125.0965:[C]1[C][C]C([C])([C]([C])[C]1)[O] 336.23005950399994 CNP0305248 C20H32O4 81.0702:[C6H11-2H]+;89.0597:[C4H6O2+2H]+H+;95.0851:[C7H13-2H]+;109.1017:[C8H12]+H+;125.0965:[C8H14O-H]+ UHFFFAOYSA WKXCHFCYHPWNNL 51.19457983779356 81.0702_293.0;89.0597_592.7;95.0851_526.1;109.1017_446.2;125.0965_379.6 5 19 1299 1299_CNP0305248 0.000757996280238593 0.4833955720307253 InChI=1S/C20H32O4/c1-3-5-6-7-8-9-10-11-12-14-17(21)19-18(22)15-16(13-4-2)24-20(19)23/h3,16,22H,1,4-15H2,2H3 1160.0;1520.0;1160.0;1160.0;796.0 2 81.0702:[C]([C])[C][C][C][C];89.0597:[C]([C])([C][C][O])[O];95.0851:[C]([C])[C][C][C][C][C];109.1017:[C]([C])[C][C][C][C][C][C];125.0965:[C]([C])[C][C][C][C][C][C]=O 336.230059504 CNP0138656 C20H32O4 81.0702:[C6H11-2H]+;89.0597:[C4H6O2+2H]+H+;95.0851:[C7H13-2H]+;109.1017:[C8H15-2H]+;125.0965:[C8H14O-H]+ UHFFFAOYSA MPMUYJRHIOEINH 51.16132376569704 81.0702_293.0;89.0597_592.7;95.0851_526.1;109.1017_446.2;125.0965_379.6 5 19 1299 1299_CNP0138656 0.0007317794203704893 0.4818953900652191 InChI=1S/C20H32O4/c1-12(2)9-15(21)24-14-7-8-18(3,4)20(6)16-13(10-19(14,20)5)11-23-17(16)22/h9,13-14,16-17,22H,7-8,10-11H2,1-6H3 1256.0;1492.0;1492.0;1392.0;1492.0;1439.0 2 81.0702:[C]([C][C])[C]([C])[C];89.0597:[C]([C])[C]O[C][O];93.07:[C]1[C][C]([C])[C]([C])[C]1;95.0851:[C]1[C][C]([C])[C]([C])[C]1;109.1017:[C]([C])C([C])([C])[C]([C])[C];125.0965:[C][C][C]O[C][C]=C([C])[C] 336.230059504 CNP0210812 C20H32O4 81.0702:[C6H11-2H]+;89.0597:[C4H7O2+H]+H+;93.07:[C7H10-H]+;95.0851:[C7H10]+H+;109.1017:[C8H14-H]+;125.0965:[C8H12O]+H+ UHFFFAOYSA HAGIFKNVVLJIBB 51.00254842788769 81.0702_293.0;89.0597_592.7;93.07_293.0;95.0851_526.1;109.1017_446.2;125.0965_379.6 6 19 1299 1299_CNP0210812 0.0006658129897645994 0.4818953900652191 InChI=1S/C20H32O4/c1-7-12(2)16(21)24-14-8-9-19(5)10-13-11-23-17(22)15(13)20(19,6)18(14,3)4/h7,13-15,17,22H,8-11H2,1-6H3 1256.0;1492.0;1492.0;1392.0;1492.0;1439.0 2 81.0702:[C][C][C][C]([C])[C];89.0597:[C]([C])[C]O[C][O];93.07:[C]1[C][C]([C])[C]([C])[C]1;95.0851:[C]1[C][C]([C])[C]([C])[C]1;109.1017:[C]([C])([C])[C]([C])[C]([C])[C];125.0965:[C]([C])=C([C])[C]O[C][C][C] 336.230059504 CNP0313332 C20H32O4 81.0702:[C6H11-2H]+;89.0597:[C4H7O2+H]+H+;93.07:[C7H10-H]+;95.0851:[C7H10]+H+;109.1017:[C8H14-H]+;125.0965:[C8H12O]+H+ UHFFFAOYSA POPAGGXDYJJYSP 51.00254842788769 81.0702_293.0;89.0597_592.7;93.07_293.0;95.0851_526.1;109.1017_446.2;125.0965_379.6 6 19 1299 1299_CNP0313332 0.0006738433061924757 0.4816736537287051 InChI=1S/C20H32O4/c1-13-11-17-20(3)15(18(23)24-17)5-4-6-16(20)19(13,2)9-7-14(12-22)8-10-21/h5,13-14,16-17,21-22H,4,6-12H2,1-3H3 1244.0;348.0;1392.0;1244.0;1156.0 2 81.0702:[C]([C])([C])[C]([C])[C];89.0597:[C]([C][C][C][O])[O];93.07:[C]([C])[C][C]([C])[C]=[C];95.0851:[C]([C])[C]([C])[C]([C])[C];125.0965:[C]([C][C]([C][C])[C][O])[C][C] 336.230059504 CNP0228362 C20H32O4 81.0702:[C6H11-2H]+;89.0597:[C4H9O2]+;93.07:[C7H9]+;95.0851:[C7H13-2H]+;125.0965:[C8H14O-H]+ UHFFFAOYSA KERNNDXVCSCDLI 50.97908043364157 81.0702_293.0;89.0597_592.7;93.07_293.0;95.0851_526.1;125.0965_379.6 5 19 1299 1299_CNP0228362 0.0009121141886513734 0.4816074388417902 InChI=1S/C20H32O4/c1-13-16(22)10-20(3)15(11-21)5-4-6-17(20)19(13,2)8-7-14-9-18(23)24-12-14/h5,13-14,16-17,21-22H,4,6-12H2,1-3H3 1244.0;1044.0;1144.0;1144.0;696.0 2 81.0702:[C]([C])[C]([C])[C][C];93.07:[C]=1[C][C][C][C]([C])[C]1;95.0851:[C]=1[C][C][C][C]([C])[C]1;109.1017:[C]=1[C][C][C]C([C])([C])[C]1;125.0965:[C]=1[C][C][C][C]([C])C1[C][O] 336.23005950399994 CNP0319498 C20H32O4 81.0702:[C6H11-2H]+;93.07:[C7H9]+;95.0851:[C7H9+H]+H+;109.1017:[C8H11+H]+H+;125.0965:[C8H12O]+H+ UHFFFAOYSA RQLQLTGVMLSJEI 50.97207242309375 81.0702_293.0;93.07_293.0;95.0851_526.1;109.1017_446.2;125.0965_379.6 5 19 1299 1299_CNP0319498 0.001248541847129327 0.4807105294703065 InChI=1S/C20H32O4/c1-12(2)10-16(21)23-15-11-14(5)8-7-9-20(6)19(24-20)18(22)17(15)13(3)4/h8,10,13,15,17-19,22H,7,9,11H2,1-6H3 796.0;1256.0;1056.0;1404.0;696.0 2 81.0702:[C]([C][C])=C([C])[C];93.07:[C]([C][C])=C([C])[C][C];95.0851:[C]([C][C])=C([C])[C][C];109.1017:[C]([C][C][C][C])=C([C])[C];125.0965:[C]([C][C]C1([C])[C]O1)=[C][C] 336.230059504 CNP0220946 C20H32O4 81.0702:[C6H10-H]+;93.07:[C7H11-2H]+;95.0851:[C7H11]+;109.1017:[C8H13]+;125.0965:[C8H12O]+H+ UHFFFAOYSA LNLHJAQNXVYVOP 50.87714587970363 81.0702_293.0;93.07_293.0;95.0851_526.1;109.1017_446.2;125.0965_379.6 5 19 1299 1299_CNP0220946 0.0007833315281675742 0.4807105294703065 InChI=1S/C20H32O4/c1-7-14(5)19(22)23-15-11-13(4)9-8-10-20(6)18(24-20)17(21)16(15)12(2)3/h7,9,12,15-18,21H,8,10-11H2,1-6H3 796.0;1256.0;1056.0;1404.0;696.0 2 81.0702:[C]([C][C])=C([C])[C];93.07:[C]([C][C])=C([C])[C][C];95.0851:[C]([C][C])=C([C])[C][C];109.1017:[C]([C][C][C][C])=C([C])[C];125.0965:[C]([C][C]C1([C])[C]O1)=[C][C] 336.230059504 CNP0231859 C20H32O4 81.0702:[C6H10-H]+;93.07:[C7H11-2H]+;95.0851:[C7H11]+;109.1017:[C8H13]+;125.0965:[C8H12O]+H+ UHFFFAOYSA ULRHOYLBAZFSHH 50.87714587970363 81.0702_293.0;93.07_293.0;95.0851_526.1;109.1017_446.2;125.0965_379.6 5 19 1299 1299_CNP0231859 0.0007936619519775994 0.4791978514094359 InChI=1S/C20H32O4/c1-13-6-7-17-19(3,9-5-10-20(17,4)18(23)24)15(13)12-16(22)14(2)8-11-21/h8,15-17,21-22H,1,5-7,9-12H2,2-4H3,(H,23,24) 1044.0;896.0;1492.0;1044.0;1144.0 2 81.0702:[C][C]C(=[C])[C][C];89.0597:[C]([C]=[C][C][O])[O];95.0851:[C]([C][C])[C]([C])[C][C];109.1017:[C]1[C][C][C]([C])[C][C]1[C];125.0965:[C](=[C])[C][C][C](C([C])=[C])[O] 336.23005950399994 CNP0188849 C20H32O4 81.0702:[C6H9]+;89.0597:[C4H6O2+2H]+H+;95.0851:[C7H12-H]+;109.1017:[C8H12]+H+;125.0965:[C8H11O+H]+H+ UHFFFAOYSA PZEKZRHZHHZLOB 50.71704798782524 81.0702_293.0;89.0597_592.7;95.0851_526.1;109.1017_446.2;125.0965_379.6 5 19 1299 1299_CNP0188849 0.0008474243366889106 0.4785694950580103 InChI=1S/C20H32O4/c1-10(2)7-18(23)24-17-9-14(11(3)4)20-15(12(17)5)8-16(22)19(20)13(6)21/h10-11,13-15,17,19-21H,5,7-9H2,1-4,6H3 1256.0;908.0;1492.0;1056.0;1056.0 2 81.0702:[C]([C])([C])[C][C][C];89.0597:[C]([C])[C]C(=O)[O];95.0851:[C]([C])([C])[C][C][C][C];109.1017:[C]([C])([C])[C][C][C][C]=[C];125.0965:[C]([C])([C])[C][C][C]([C]=[C])[O] 336.230059504 CNP0139088 C20H32O4 81.0702:[C6H11-2H]+;89.0597:[C4H6O2+2H]+H+;95.0851:[C7H12-H]+;109.1017:[C8H13]+;125.0965:[C8H13O]+ UHFFFAOYSA RJNJFKDVPIFVPQ 50.65054439409048 81.0702_293.0;89.0597_592.7;95.0851_526.1;109.1017_446.2;125.0965_379.6 5 19 1299 1299_CNP0139088 0.0008630409559012143 0.4777549825555222 InChI=1S/C20H32O4/c1-5-16(21)13-11-9-7-8-10-12-14-18-15(3)19(22)17(6-2)20(23-4)24-18/h5-14H2,1-4H3 1056.0;1256.0;1056.0;1056.0;796.0 2 81.0702:[C]([C])[C][c][c][C];93.07:[C]([C])[C][C][c][c][C];95.0851:[C]([C])[C][C][c][c][C];109.1017:[C]([C])[C][C][C][c][c][C];125.0965:[C]([C][C][C][C]C([C])=O)[C] 336.230059504 CNP0160805 C20H32O4 81.0702:[C6H9]+;93.07:[C7H11-2H]+;95.0851:[C7H11]+;109.1017:[C8H13]+;125.0965:[C8H14O-H]+ UHFFFAOYSA MLTLKTFNAFMXIP 50.564338519932505 81.0702_293.0;93.07_293.0;95.0851_526.1;109.1017_446.2;125.0965_379.6 5 19 1299 1299_CNP0160805 0.0004843269767137872 0.4777549825555222 InChI=1S/C20H32O4/c1-5-17-19(22)16(3)18(24-20(17)23-4)14-12-10-8-6-7-9-11-13-15(2)21/h5-14H2,1-4H3 1056.0;1256.0;1056.0;1056.0;796.0 2 81.0702:[C]([C])[C][c][c][C];93.07:[C]([C])[C][C][c][c][C];95.0851:[C]([C])[C][C][c][c][C];109.1017:[C]([C])[C][C][C][c][c][C];125.0965:[C]([C][C][C])[C][C][C][C]=O 336.23005950399994 CNP0326087 C20H32O4 81.0702:[C6H9]+;93.07:[C7H11-2H]+;95.0851:[C7H11]+;109.1017:[C8H13]+;125.0965:[C8H14O-H]+ UHFFFAOYSA FJEZQDOKVYOCMT 50.564338519932505 81.0702_293.0;93.07_293.0;95.0851_526.1;109.1017_446.2;125.0965_379.6 5 19 1299 1299_CNP0326087 0.0004843269767137872 0.477355858369299 InChI=1S/C20H32O4/c1-14-7-9-20(3)16(13-22)5-4-6-17(20)19(14,2)10-8-15(12-21)11-18(23)24/h5,11,14,17,21-22H,4,6-10,12-13H2,1-3H3,(H,23,24) 1244.0;1044.0;1144.0;1244.0;696.0 2 81.0702:[C][C][C]([C])[C][C];93.07:[C]=1[C][C][C][C]([C])[C]1;95.0851:[C]=1[C][C][C][C]([C])[C]1;109.1017:[C][C][C]([C])[C]([C])[C][C];125.0965:[C]=1[C][C][C][C]([C])C1[C][O] 336.23005950399994 CNP0167303 C20H32O4 81.0702:[C6H11-2H]+;93.07:[C7H9]+;95.0851:[C7H9+H]+H+;109.1017:[C8H15-2H]+;125.0965:[C8H12O]+H+ UHFFFAOYSA LRLROPFPFABQRF 50.522096259358406 81.0702_293.0;93.07_293.0;95.0851_526.1;109.1017_446.2;125.0965_379.6 5 19 1299 1299_CNP0167303 0.0006795516030230599 0.4764591167531145 InChI=1S/C20H32O4/c1-7-20(6,24)17(21)12-16-14(4)8-9-15(13(2)3)19(16,5)11-10-18(22)23/h7,15-17,21,24H,1-2,4,8-12H2,3,5-6H3,(H,22,23) 796.0;696.0;1044.0;1044.0;696.0 2 81.0702:[C]([C])[C]C(=[C])[C];89.0597:[C]([C])([C]([C])[O])[O];93.07:[C]([C][C]=[C])[C][C]=[C];95.0851:C(=[C])([C])[C][C]([C])[C];109.1017:[C]([C][C]=[C])[C]C(=[C])[C] 336.230059504 CNP0138184 C20H32O4 81.0702:[C6H10-H]+;89.0597:[C4H8O2]+H+;93.07:[C7H9]+;95.0851:[C7H11]+;109.1017:[C8H12]+H+ UHFFFAOYSA XMJPYKUIDKRALG 50.42718747075065 81.0702_293.0;89.0597_592.7;93.07_293.0;95.0851_526.1;109.1017_446.2 5 19 1299 1299_CNP0138184 0.0007129289670653375 0.4763046342400975 InChI=1S/C20H32O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h6-10,14,18,21H,2-5,11-13,15-17H2,1H3,(H,23,24) 696.0;448.0;796.0;696.0 2 81.0702:[C](=[C][C]=[C])[C][C];89.0597:[C][C][C]C(=O)[O];95.0851:[C]([C])[C][C][C]=[C][C];125.0965:[C]([C])[C]=[C][C][C]([C]=[C])[O] 336.230059504 CNP0001651 C20H32O4 81.0702:[C6H8]+H+;89.0597:[C4H7O2+H]+H+;95.0851:[C7H12-H]+;125.0965:[C8H12O]+H+ UHFFFAOYSA RUTQOBJLGHUCJC 50.41083744538447 81.0702_293.0;89.0597_592.7;95.0851_526.1;125.0965_379.6 4 19 1299 1299_CNP0001651 0.0006914793754871462 0.4763046342400975 InChI=1S/C20H32O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h6-9,11,15,19,22H,2-5,10,12-14,16-17H2,1H3,(H,23,24) 696.0;448.0;796.0;696.0 2 81.0702:[C](=[C][C][C])[C]=[C];89.0597:[C][C][C]C(=O)[O];95.0851:[C]([C])[C][C][C]=[C][C];125.0965:[C]([C])[C][C][C]=[C][C][C]=O 336.230059504 CNP0001677 C20H32O4 81.0702:[C6H8]+H+;89.0597:[C4H7O2+H]+H+;95.0851:[C7H12-H]+;125.0965:[C8H12O]+H+ UHFFFAOYSA AHHXLFNPCWCNQF 50.41083744538447 81.0702_293.0;89.0597_592.7;95.0851_526.1;125.0965_379.6 4 19 1299 1299_CNP0001677 0.0006507156736625117 0.4757248827558853 InChI=1S/C20H32O4/c1-12(8-18(23)24)6-7-19(4)14(3)16(22)11-20(5)13(2)9-15(21)10-17(19)20/h8-9,14-17,21-22H,6-7,10-11H2,1-5H3,(H,23,24) 1244.0;1244.0;1044.0;1256.0;696.0 2 81.0702:[C]([C])[C]([C])[C][C];93.07:[C]([C]C([C])=[C])[C][C];95.0851:[C]([C]C([C])=[C])[C][C];109.1017:C1([C])=[C][C][C][C][C]1[C];125.0965:C1([C])=[C][C]([C][C][C]1[C])[O] 336.230059504 CNP0161060 C20H32O4 81.0702:[C6H11-2H]+;93.07:[C7H11-2H]+;95.0851:[C7H11]+;109.1017:[C8H10+2H]+H+;125.0965:[C8H12O]+H+ UHFFFAOYSA QKDIWLCDONOATB 50.34947806374426 81.0702_293.0;93.07_293.0;95.0851_526.1;109.1017_446.2;125.0965_379.6 5 19 1299 1299_CNP0161060 0.0006561910858645273 0.4755535425723419 InChI=1S/C20H32O4/c1-7-19(6)9-8-13(10-14(19)12(2)3)20-16(24-20)11-15(18(4,5)22)23-17(20)21/h7,13-17,21-22H,1-2,8-11H2,3-6H3 796.0;708.0;1044.0;1044.0;696.0 2 81.0702:[C](=[C])[C]([C])[C][C];89.0597:C([C])([C])([C][O])[O];93.07:[C](=[C])[C]([C])[C][C]=[C];95.0851:[C](=[C])C([C])([C])[C][C];109.1017:[C](=[C])[C]([C])[C]C(=[C])[C] 336.23005950399994 CNP0431957 C20H32O4 81.0702:[C6H10-H]+;89.0597:[C4H8O2]+H+;93.07:[C7H9]+;95.0851:[C7H11]+;109.1017:[C8H12]+H+ UHFFFAOYSA NLAGCUOEVCOYBD 50.331343866594885 81.0702_293.0;89.0597_592.7;93.07_293.0;95.0851_526.1;109.1017_446.2 5 19 1299 1299_CNP0431957 0.0005862099211243657 0.4725057293981046 InChI=1S/C20H32O4/c1-12-17(24)14(22)9-15-19(12,3)6-5-13-10-18(2,16(23)11-21)7-8-20(13,15)4/h13,15-16,21,23-24H,5-11H2,1-4H3 1492.0;696.0;1492.0;1044.0;1392.0 2 81.0702:[C][C][C][C]([C])[C];89.0597:[C]([C][O])([C][C])[O];95.0851:[C][C][C]([C])[C]([C])[C];109.1017:[C]1[C][C]([C])[C][C][C]1[C];125.0965:[C]([C][C])[C]([C])C([C])=[C][O] 336.23005950399994 CNP0279887 C20H32O4 81.0702:[C6H10-H]+;89.0597:[C4H8O2]+H+;95.0851:[C7H12-H]+;109.1017:[C8H13]+;125.0965:[C8H12O]+H+ UHFFFAOYSA OPIVSPPXGVRLDX 50.00877128710381 81.0702_293.0;89.0597_592.7;95.0851_526.1;109.1017_446.2;125.0965_379.6 5 19 1299 1299_CNP0279887 0.0007196229867165225 0.4725057293981046 InChI=1S/C20H32O4/c1-18(17(24)12-22)8-9-19(2)13(10-18)6-7-20(3)14(11-21)15(23)4-5-16(19)20/h11,13,16-17,21-22,24H,4-10,12H2,1-3H3 1492.0;696.0;1492.0;1044.0;1392.0 2 81.0702:[C]([C])[C]([C])[C][C];89.0597:[C]([C][O])([C][C])[O];95.0851:[C][C][C]([C])[C]([C])[C];109.1017:[C]1[C][C]([C])[C][C][C]1[C];125.0965:[C]([C][C]=O)[C][C]([C])[C][C] 336.23005950399994 CNP0298703 C20H32O4 81.0702:[C6H10-H]+;89.0597:[C4H8O2]+H+;95.0851:[C7H12-H]+;109.1017:[C8H13]+;125.0965:[C8H12O]+H+ UHFFFAOYSA VEHQOXOBKPFBHP 50.00877128710381 81.0702_293.0;89.0597_592.7;95.0851_526.1;109.1017_446.2;125.0965_379.6 5 19 1299 1299_CNP0298703 0.000660748929478552 0.4724634360238068 InChI=1S/C20H32O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h6-11,14-15,18-19,21-22H,2-5,12-13,16-17H2,1H3,(H,23,24) 796.0;448.0;796.0;696.0 2 81.0702:[C]([C])[C][C][C]=[C];89.0597:[C][C][C]C(=O)[O];95.0851:[C]([C])[C][C][C]=[C][C];125.0965:[C]([C])[C]=[C][C][C]([C]=[C])[O] 336.230059504 CNP0227899 C20H32O4 81.0702:[C6H10-H]+;89.0597:[C4H7O2+H]+H+;95.0851:[C7H12-H]+;125.0965:[C8H12O]+H+ UHFFFAOYSA VNYSSYRCGWBHLG 50.00429506692144 81.0702_293.0;89.0597_592.7;95.0851_526.1;125.0965_379.6 4 19 1299 1299_CNP0227899 0.0006381611087943622 0.4705442441104986 InChI=1S/C20H32O4/c1-10-13-8-12-9-15(22)11(2)16(19(12,3)4)17(23)18(24)20(13,5)7-6-14(10)21/h12-15,17-18,21-24H,1,6-9H2,2-5H3 1392.0;1492.0;1492.0;1392.0;696.0 2 81.0702:[C]([C])=[C][C]([C])[C];89.0597:[C]([C][O])([C][C])[O];95.0851:[C]([C][C])([C])[C]([C])[C];109.1017:[C](=[C])[C][C][C][C]([C])[C];125.0965:[C]1[C][C](C(=[C])[C][C]1[C])[O] 336.230059504 CNP0419043 C20H32O4 81.0702:[C6H9]+;89.0597:[C4H7O2+H]+H+;95.0851:[C7H12-H]+;109.1017:[C8H12]+H+;125.0965:[C8H12O]+H+ UHFFFAOYSA FMWULVIPGFAKFN 49.80117281151314 81.0702_293.0;89.0597_592.7;95.0851_526.1;109.1017_446.2;125.0965_379.6 5 19 1299 1299_CNP0419043 0.0005957269270340428 0.4690841069630906 InChI=1S/C20H32O4/c1-5-12(2)15-7-6-14-18(20(15,4)17(22)8-9-21)13(3)10-16-19(14)24-11-23-16/h6-7,12-16,18-19,21H,5,8-11H2,1-4H3 1044.0;1516.0;796.0;1044.0;1044.0 2 81.0702:[C](=[C])[C][C]([C])[C];93.07:[C]1([C])[C][C][C][C][C]1;95.0851:[C]([C])[C]([C])[C][C]=[C];109.1017:[C]([C])[C]([C])[C][C]=[C][C];125.0965:[C]([C])[C]([C])[C][C]([C])[C]=O 336.230059504 CNP0355480 C20H32O4 81.0702:[C6H9]+;93.07:[C7H10-H]+;95.0851:[C7H12-H]+;109.1017:[C8H13]+;125.0965:[C8H13O]+ UHFFFAOYSA CNUWNHOFHGGLHN 49.646635712575645 81.0702_293.0;93.07_293.0;95.0851_526.1;109.1017_446.2;125.0965_379.6 5 19 1299 1299_CNP0355480 0.0006599092250114209 0.4689087865500094 InChI=1S/C20H32O4/c1-6-18(3,24)10-9-15-13(2)7-8-16-19(15,4)11-14(21)12-20(16,5)17(22)23/h6,14-16,21,24H,1-2,7-12H2,3-5H3,(H,22,23) 708.0;1156.0;1044.0;1144.0;1044.0 2 81.0702:[C](=[C])[C]([C])[C][C];93.07:[C](=[C])[C]([C])[C][C][C];95.0851:[C][C]C(=[C])[C][C][C];109.1017:[C]1[C]C(=[C])[C][C]([C])[C]1;125.0965:[C]([C][C]C(=[C])[C])[C]([C])[O] 336.230059504 CNP0135726 C20H32O4 81.0702:[C6H9]+;93.07:[C7H10-H]+;95.0851:[C7H11]+;109.1017:[C8H11+H]+H+;125.0965:[C8H13O]+ UHFFFAOYSA JYOFALADCIRECO 49.62808025833616 81.0702_293.0;93.07_293.0;95.0851_526.1;109.1017_446.2;125.0965_379.6 5 19 1299 1299_CNP0135726 0.0007243860390587207 0.4682437041582968 InChI=1S/C20H32O4/c1-7-14(5)19(22)23-16-11-9-13(4)8-10-15(12(2)3)17(21)18-20(16,6)24-18/h7,9,12,15-18,21H,8,10-11H2,1-6H3 796.0;1244.0;1044.0;1044.0;1044.0 2 81.0702:[C][C]C([C])=[C][C];93.07:[C]([C]C([C])=[C][C])[C];95.0851:[C]([C]C([C])=[C][C])[C];109.1017:[C]([C]C([C])=[C])[C][C][C];125.0965:[C]([C]C([C])=[C][C])[C][C][O] 336.230059504 CNP0189366 C20H32O4 81.0702:[C6H10-H]+;93.07:[C7H11-2H]+;95.0851:[C7H11]+;109.1017:[C8H13]+;125.0965:[C8H13O]+ UHFFFAOYSA JYFQGNVUDRLGJK 49.55768967649792 81.0702_293.0;93.07_293.0;95.0851_526.1;109.1017_446.2;125.0965_379.6 5 19 1299 1299_CNP0189366 0.0006794648452258858 0.4682437041582968 InChI=1S/C20H32O4/c1-12(2)11-17(21)23-16-10-8-14(5)7-9-15(13(3)4)18(22)19-20(16,6)24-19/h8,11,13,15-16,18-19,22H,7,9-10H2,1-6H3 796.0;1244.0;1044.0;1044.0;1044.0 2 81.0702:[C][C]C([C])=[C][C];93.07:[C]([C]C([C])=[C][C])[C];95.0851:[C]([C]C([C])=[C][C])[C];109.1017:[C]([C]C([C])=[C])[C][C][C];125.0965:[C]([C]C([C])=[C][C])[C][C][O] 336.230059504 CNP0318383 C20H32O4 81.0702:[C6H10-H]+;93.07:[C7H11-2H]+;95.0851:[C7H11]+;109.1017:[C8H13]+;125.0965:[C8H13O]+ UHFFFAOYSA VZFXAIKRRNKQFU 49.55768967649792 81.0702_293.0;93.07_293.0;95.0851_526.1;109.1017_446.2;125.0965_379.6 5 19 1299 1299_CNP0318383 0.0006728010445356085 0.4675635803545172 InChI=1S/C20H32O4/c1-6-18(3,24)11-8-14-13(2)15(21)12-16-19(14,4)9-7-10-20(16,5)17(22)23/h6,14-16,21,24H,1-2,7-12H2,3-5H3,(H,22,23) 708.0;1156.0;1056.0;1044.0;1144.0 2 81.0702:[C](=[C])[C]([C])[C][C];93.07:[C](=[C])[C]([C])[C][C][C];95.0851:[C](=[C])[C]([C])[C][C][C];109.1017:[C]1[C][C][C]([C])[C][C]1[C];125.0965:C1(=[C])[C][C]([C])[C][C][C]1[O] 336.230059504 CNP0234781 C20H32O4 81.0702:[C6H9]+;93.07:[C7H10-H]+;95.0851:[C7H10]+H+;109.1017:[C8H12]+H+;125.0965:[C8H11O+H]+H+ UHFFFAOYSA GFRCOBMEGVLODY 49.4857071509242 81.0702_293.0;93.07_293.0;95.0851_526.1;109.1017_446.2;125.0965_379.6 5 19 1299 1299_CNP0234781 0.0007076832615993432 0.4675635803545172 InChI=1S/C20H32O4/c1-5-17(2,23)11-7-15-18(3)9-6-10-19(4,16(21)22)14(18)8-12-20(15)13-24-20/h5,14-15,23H,1,6-13H2,2-4H3,(H,21,22) 708.0;1156.0;1056.0;1044.0;1144.0 2 81.0702:[C](=[C])[C]([C])[C][C];93.07:[C](=[C])[C]([C])[C][C][C];95.0851:[C](=[C])[C]([C])[C][C][C];109.1017:[C]1[C][C][C]([C])[C][C]1[C];125.0965:[C]1[C][C][C]([C])[C]C12[C]O2 336.230059504 CNP0361562 C20H32O4 81.0702:[C6H9]+;93.07:[C7H10-H]+;95.0851:[C7H10]+H+;109.1017:[C8H12]+H+;125.0965:[C8H11O+H]+H+ UHFFFAOYSA IIYTUJDSCRMKHK 49.4857071509242 81.0702_293.0;93.07_293.0;95.0851_526.1;109.1017_446.2;125.0965_379.6 5 19 1299 1299_CNP0361562 0.0008195829569137542 0.4660165614842348 InChI=1S/C20H32O4/c1-12(10-17(22)23)6-8-14-13(2)7-9-16-19(3,4)18(24)15(21)11-20(14,16)5/h7,12,14,16,18,24H,6,8-11H2,1-5H3,(H,22,23) 1044.0;448.0;1244.0;1044.0;1044.0 2 81.0702:[C][C]=C([C])[C][C];89.0597:[C]([C])[C]C(=O)[O];93.07:[C]([C])[C]C([C])=[C][C];95.0851:[C]([C])[C]C([C])=[C][C];109.1017:[C]([C][C][C])[C]C([C])=[C] 336.230059504 CNP0126271 C20H32O4 81.0702:[C6H9]+;89.0597:[C4H7O2+H]+H+;93.07:[C7H11-2H]+;95.0851:[C7H11]+;109.1017:[C8H13]+ UHFFFAOYSA MBQOTTVGQWAFTC 49.32197471754326 81.0702_293.0;89.0597_592.7;93.07_293.0;95.0851_526.1;109.1017_446.2 5 19 1299 1299_CNP0126271 0.0008714821259659451 0.4660165614842348 InChI=1S/C20H32O4/c1-13(12-17(21)22)6-8-15-14(2)7-9-16-19(15,3)10-5-11-20(16,4)18(23)24/h7,13,15-16H,5-6,8-12H2,1-4H3,(H,21,22)(H,23,24) 1044.0;448.0;1244.0;1044.0;1044.0 2 81.0702:[C][C]=C([C])[C][C];89.0597:[C]([C])[C]C(=O)[O];93.07:[C]([C])[C]C([C])=[C][C];95.0851:[C]([C])[C]C([C])=[C][C];109.1017:[C]([C][C][C])[C]C([C])=[C] 336.230059504 CNP0180427 C20H32O4 81.0702:[C6H9]+;89.0597:[C4H7O2+H]+H+;93.07:[C7H11-2H]+;95.0851:[C7H11]+;109.1017:[C8H13]+ UHFFFAOYSA LQOQUVKDAZZZJV 49.32197471754326 81.0702_293.0;89.0597_592.7;93.07_293.0;95.0851_526.1;109.1017_446.2 5 19 1299 1299_CNP0180427 0.0009610397650306836 0.4631647948198444 InChI=1S/C20H32O4/c1-14-6-10-19(3)16(5-4-8-20(19)13-24-20)18(14,2)9-7-15(12-21)11-17(22)23/h11,14,16,21H,4-10,12-13H2,1-3H3,(H,22,23) 1244.0;1504.0;1244.0;1244.0;696.0 2 81.0702:[C]([C])([C])[C]([C])[C];93.07:[C]1[C][C][C][C]([C])[C]1;95.0851:[C][C][C]([C])[C]([C])[C];109.1017:[C]([C])[C]([C])[C]([C])[C][C];125.0965:[C]1[C][C]C2([C]O2)[C]([C])[C]1 336.23005950399994 CNP0263959 C20H32O4 81.0702:[C6H11-2H]+;93.07:[C7H10-H]+;95.0851:[C7H13-2H]+;109.1017:[C8H15-2H]+;125.0965:[C8H12O]+H+ UHFFFAOYSA KNYPFBUQFMDBJP 49.02015118819611 81.0702_293.0;93.07_293.0;95.0851_526.1;109.1017_446.2;125.0965_379.6 5 19 1299 1299_CNP0263959 0.0007283462457710101 0.4625064902580599 InChI=1S/C20H32O4/c1-3-4-5-6-8-11-18-16-19(18)12-13-20(22)24-15-10-7-9-14-23-17(2)21/h7,9-10,15,18-19H,3-6,8,11-14,16H2,1-2H3 796.0;796.0;796.0;708.0 2 81.0702:[C]([C])[C][C]1[C][C]1;95.0851:[C]([C])[C][C][C]1[C][C]1;109.1017:[C]([C])[C][C][C][C]1[C][C]1;125.0965:[C]([C])[C]1[C][C]1[C][C][C]=O 336.230059504 CNP0110909 C20H32O4 81.0702:[C6H10-H]+;95.0851:[C7H12-H]+;109.1017:[C8H14-H]+;125.0965:[C8H12O]+H+ UHFFFAOYSA SCUPHZKUVOJZFO 48.95047795416046 81.0702_293.0;95.0851_526.1;109.1017_446.2;125.0965_379.6 4 19 1299 1299_CNP0110909 0.0005841025945379279 0.461185258022276 InChI=1S/C20H32O4/c1-12(2)17(21)8-5-13(3)16-7-6-14(4)20(16)10-9-15(19(23)24)18(22)11-20/h9,12-14,16,18,22H,5-8,10-11H2,1-4H3,(H,23,24) 1044.0;1244.0;1044.0;1044.0;1044.0 2 81.0702:[C]1[C][C]([C])[C][C]1;93.07:[C]1[C][C]([C])[C]([C])[C]1;95.0851:[C]1[C][C]([C])[C]([C])[C]1;109.1017:[C]1[C][C]([C])[C][C]1[C][C];125.0965:[C]([C][C]([C])[C])C([C][C])=O 336.230059504 CNP0332540 C20H32O4 81.0702:[C6H9]+;93.07:[C7H11-2H]+;95.0851:[C7H11]+;109.1017:[C8H13]+;125.0965:[C8H13O]+ UHFFFAOYSA ANQTVOOODRDVGC 48.81064218797698 81.0702_293.0;93.07_293.0;95.0851_526.1;109.1017_446.2;125.0965_379.6 5 19 1299 1299_CNP0332540 0.0007609122668624185 0.4610069033479568 InChI=1S/C20H32O4/c1-11-9-20-14(7-12(22)16(11)17(20)24)19(3)6-4-5-18(2,10-21)13(19)8-15(20)23/h12-17,21-24H,1,4-10H2,2-3H3 1156.0;1492.0;1492.0;1044.0;1044.0 2 81.0702:[C]([C][C])[C]([C])[C];89.0597:[C]([C])([C][C][O])[O];95.0851:[C][C][C][C]([C])[C][C];109.1017:[C]1[C][C][C]([C])[C][C]1[C];125.0965:[C]1[C][C][C]([C])[C][C]1[C][O] 336.23005950399994 CNP0319810 C20H32O4 81.0702:[C6H10-H]+;89.0597:[C4H7O2+H]+H+;95.0851:[C7H12-H]+;109.1017:[C8H12]+H+;125.0965:[C8H13O]+ UHFFFAOYSA QPGCKJBCYULNHP 48.79176559545952 81.0702_293.0;89.0597_592.7;95.0851_526.1;109.1017_446.2;125.0965_379.6 5 19 1299 1299_CNP0319810 0.0005578309446622514 0.4604916726871048 InChI=1S/C20H32O4/c1-14-15(23)12-16-17(2,3)6-5-7-18(16,4)20(14)9-8-19(13-22,24-20)10-11-21/h12,14,21-22H,5-11,13H2,1-4H3 1392.0;708.0;1392.0;1308.0;1492.0 2 81.0702:[C](=[C])C([C])([C])[C];89.0597:[C]([C][C][C][O])[O];95.0851:[C]([C])C([C])([C])[C]=[C];109.1017:[C]1[C][C][C]([C])[C][C]1[C];125.0965:[C]([C])C([C]=[C][C]([C])[C])=O 336.230059504 CNP0417996 C20H32O4 81.0702:[C6H9]+;89.0597:[C4H8O2]+H+;95.0851:[C7H11]+;109.1017:[C8H12]+H+;125.0965:[C8H11O+H]+H+ UHFFFAOYSA HDJHUJJVFNEQOO 48.73723492910872 81.0702_293.0;89.0597_592.7;95.0851_526.1;109.1017_446.2;125.0965_379.6 5 19 1299 1299_CNP0417996 0.0007681922709041046 0.4585779624444209 InChI=1S/C20H32O4/c1-13(2)20-9-6-14(3)15(21)12-16(22)18(4)8-7-17(23-18)19(5,24-20)10-11-20/h6,13,16-17,22H,7-12H2,1-5H3 1439.0;1504.0;1516.0;1404.0;796.0 2 81.0702:[C][C]=C([C])[C][C];89.0597:C([C])([C])([C][O])[O];95.0851:[C][C][C][C]([C])[C][C];109.1017:[C]([C]=[C][C])[C][C]([C])[C];125.0965:[C]1[C][C]([C])O[C]1[C]([C])[C] 336.230059504 CNP0262633 C20H32O4 81.0702:[C6H8]+H+;89.0597:[C4H7O2+H]+H+;95.0851:[C7H12-H]+;109.1017:[C8H13]+;125.0965:[C8H14O-H]+ UHFFFAOYSA WUZGXABGCGIHCY 48.53469283939041 81.0702_293.0;89.0597_592.7;95.0851_526.1;109.1017_446.2;125.0965_379.6 5 19 1299 1299_CNP0262633 0.0006987839605128311 0.4572255872453205 InChI=1S/C20H32O4/c1-7-12(4)19(23)24-18-16-9-14(21)8-13(5)20(16,6)10-15(11(2)3)17(18)22/h7,13-18,21-22H,2,8-10H2,1,3-6H3 1156.0;1592.0;1392.0;1056.0;796.0 2 81.0702:C(=[C])([C])[C]([C])[C];93.07:C(=[C])([C])[C][C][C][C];95.0851:C(=[C])([C])[C][C][C][C];109.1017:[C]1([C])[C][C][C][C][C]1[C];125.0965:[C]1([C])[C][C]([C][C][C]1[C])[O] 336.230059504 CNP0287143 C20H32O4 81.0702:[C6H7+H]+H+;93.07:[C7H11-2H]+;95.0851:[C7H11]+;109.1017:[C8H12]+H+;125.0965:[C8H14O-H]+ UHFFFAOYSA KSHIKWOUQJRNSY 48.39156098337606 81.0702_293.0;93.07_293.0;95.0851_526.1;109.1017_446.2;125.0965_379.6 5 19 1299 1299_CNP0287143 0.0007854538986774896 0.4572255872453205 InChI=1S/C20H32O4/c1-11(2)7-17(22)24-19-16-9-14(21)8-13(5)20(16,6)10-15(12(3)4)18(19)23/h7,13-16,18-19,21,23H,3,8-10H2,1-2,4-6H3 1156.0;1592.0;1392.0;1056.0;796.0 2 81.0702:C(=[C])([C])[C]([C])[C];93.07:C(=[C])([C])[C][C][C][C];95.0851:C(=[C])([C])[C][C][C][C];109.1017:[C]1([C])[C][C][C][C][C]1[C];125.0965:[C]1([C])[C][C]([C][C][C]1[C])[O] 336.230059504 CNP0363204 C20H32O4 81.0702:[C6H7+H]+H+;93.07:[C7H11-2H]+;95.0851:[C7H11]+;109.1017:[C8H12]+H+;125.0965:[C8H14O-H]+ UHFFFAOYSA JGLTUIDSFQWPBH 48.39156098337606 81.0702_293.0;93.07_293.0;95.0851_526.1;109.1017_446.2;125.0965_379.6 5 19 1299 1299_CNP0363204 0.0007860813733378002 0.4568884872441794 InChI=1S/C20H32O4/c1-17(2,23)13-6-7-15-18(3)9-5-10-19(4,16(21)22)14(18)8-11-20(15,24)12-13/h12,14-15,23-24H,5-11H2,1-4H3,(H,21,22) 1056.0;1156.0;1056.0;1044.0;1144.0 2 81.0702:C([C])(=[C])[C]([C])[C];93.07:[C][C]C(=[C])[C]([C])[C];95.0851:[C][C]C(=[C])[C]([C])[C];109.1017:[C]1[C][C][C]([C])[C][C]1[C];125.0965:[C]1[C][C]=[C]C([C][C])([C]1)[O] 336.23005950399994 CNP0216812 C20H32O4 81.0702:[C6H8]+H+;93.07:[C7H10-H]+;95.0851:[C7H10]+H+;109.1017:[C8H12]+H+;125.0965:[C8H11O+H]+H+ UHFFFAOYSA VBEKTMIFJPKWJA 48.35588320042215 81.0702_293.0;93.07_293.0;95.0851_526.1;109.1017_446.2;125.0965_379.6 5 19 1299 1299_CNP0216812 0.0007822952415599895 0.4558423021581809 InChI=1S/C20H32O4/c1-13-5-6-15-19(12-21,23-15)11-16-20(24-16)14(17(2,3)22)8-10-18(20,4)9-7-13/h14-16,21-22H,1,5-12H2,2-4H3 796.0;1592.0;1044.0;1044.0;1144.0 2 81.0702:[C][C]C(=[C])[C][C];93.07:[C]([C]C(=[C])[C])[C][C];95.0851:[C]([C][C]=[C])[C]([C])[C];109.1017:[C]([C]C(=[C])[C])[C]([C])[C];125.0965:[C]1[C][C]C2([C]([C])O2)[C]1[C] 336.23005950399994 CNP0287628 C20H32O4 81.0702:[C6H10-H]+;93.07:[C7H11-2H]+;95.0851:[C7H11]+;109.1017:[C8H13]+;125.0965:[C8H11O+H]+H+ UHFFFAOYSA AIGZUIVVXKXMDB 48.24515770560894 81.0702_293.0;93.07_293.0;95.0851_526.1;109.1017_446.2;125.0965_379.6 5 19 1299 1299_CNP0287628 0.0006310750576586495 0.4554445477692463 InChI=1S/C20H32O4/c1-7-13(2)18(22)23-16-11-14(3)15(21)12-17-20(6,24-17)10-8-9-19(16,4)5/h7,11,15-17,21H,8-10,12H2,1-6H3 1256.0;1256.0;1056.0;1056.0;1044.0 2 81.0702:[C]([C])C([C])([C])[C];93.07:[C]([C])=[C][C][C]([C])[C];95.0851:[C]([C])=[C][C][C]([C])[C];109.1017:[C]([C])=[C][C]C([C])([C])[C];125.0965:[C]([C][C]C1([C])[C]O1)[C][C] 336.230059504 CNP0271584 C20H32O4 81.0702:[C6H11-2H]+;93.07:[C7H11-2H]+;95.0851:[C7H11]+;109.1017:[C8H13]+;125.0965:[C8H13O]+ UHFFFAOYSA WMFOMQGCFKIPLY 48.20306042079928 81.0702_293.0;93.07_293.0;95.0851_526.1;109.1017_446.2;125.0965_379.6 5 19 1299 1299_CNP0271584 0.0007464919487341259 0.455380659309291 InChI=1S/C20H32O4/c1-6-13(4)19(22)24-11-20(23)10-9-15(12(2)3)18-16(14(5)21)7-8-17(18)20/h6,12,15-18,23H,7-11H2,1-5H3 1156.0;1539.0;1439.0;1492.0;1144.0 2 89.0597:[C]([C])[C]([C][O])[O];93.07:[C]1[C][C]([C][C])[C][C]1;95.0851:[C]1[C][C]([C][C])[C][C]1;109.1017:[C][C][C]([C]([C])[C])[C][C];125.0965:[C]1[C][C](C([C])=O)[C]([C])[C]1 336.230059504 CNP0239518 C20H32O4 89.0597:[C4H7O2+H]+H+;93.07:[C7H10-H]+;95.0851:[C7H10]+H+;109.1017:[C8H14-H]+;125.0965:[C8H11O+H]+H+ UHFFFAOYSA HCLBHWFWGBSTRW 48.19629863319966 89.0597_592.7;93.07_293.0;95.0851_526.1;109.1017_446.2;125.0965_379.6 5 19 1299 1299_CNP0239518 0.0006953934233665767 0.4534546630071561 InChI=1S/C20H32O4/c1-13(2)8-17(21)9-14(3)16-6-7-19(5)12-18(22)10-15(4)20(19,11-16)24-23/h10,13-14,16,23H,6-9,11-12H2,1-5H3 1244.0;1592.0;1244.0;1291.0;1044.0 2 81.0702:[C][C][C]([C])[C][C];89.0597:[C]([C])[C]([C])O[O];95.0851:[C][C][C]([C])[C]([C])[C];109.1017:[C]([C])([C])[C][C][C][C][C];125.0965:[C]([C])[C]C([C][C]([C])[C])=O 336.230059504 CNP0265720 C20H32O4 81.0702:[C6H11-2H]+;89.0597:[C4H6O2+2H]+H+;95.0851:[C7H13-2H]+;109.1017:[C8H15-2H]+;125.0965:[C8H13O]+ UHFFFAOYSA NSYIWDWDFMSPJJ 47.99245621906436 81.0702_293.0;89.0597_592.7;95.0851_526.1;109.1017_446.2;125.0965_379.6 5 19 1299 1299_CNP0265720 0.0005996565393601016 0.4512717847318886 InChI=1S/C20H32O4/c1-6-18(4)9-10-20(24)12(11-18)14(22)15(23)16-17(2,3)8-7-13(21)19(16,20)5/h6,11,13-16,21-24H,1,7-10H2,2-5H3 796.0;1392.0;960.0;1492.0;1044.0 2 81.0702:[C](=[C])[C]([C])[C][C];93.07:[C](=[C])C([C])([C])[C]=[C];95.0851:[C](=[C])C([C])([C][C])[C];109.1017:[C](=[C])C([C])([C][C])[C]=[C];125.0965:[C]1[C][C]([C]([C])[C][C]1[C])[O] 336.23005950399994 CNP0249349 C20H32O4 81.0702:[C6H10-H]+;93.07:[C7H9]+;95.0851:[C7H11]+;109.1017:[C8H11+H]+H+;125.0965:[C8H13O]+ UHFFFAOYSA MDMNBGISPKQWRE 47.761426088372616 81.0702_293.0;93.07_293.0;95.0851_526.1;109.1017_446.2;125.0965_379.6 5 19 1299 1299_CNP0249349 0.0005839396888439088 0.4497596721737081 InChI=1S/C20H32O4/c1-18-7-3-8-19(2,17(23)24)14(18)6-9-20-10-12(4-5-15(18)20)13(11-21)16(20)22/h12-16,21-22H,3-11H2,1-2H3,(H,23,24) 1492.0;1492.0;1492.0;1044.0;1144.0 2 81.0702:[C]([C])[C]([C])[C][C];89.0597:[C]([C][O])([C])[C][O];95.0851:[C]([C][C])[C]([C])[C][C];109.1017:[C]1[C][C][C]([C])[C][C]1[C];125.0965:[C]1[C][C]2[C][C]([C]1)[C]([C]2)[O] 336.23005950399994 CNP0005549 C20H32O4 81.0702:[C6H10-H]+;89.0597:[C4H7O2+H]+H+;95.0851:[C7H12-H]+;109.1017:[C8H12]+H+;125.0965:[C8H11O+H]+H+ UHFFFAOYSA GNUGJOJINFPZCK 47.60138804782075 81.0702_293.0;89.0597_592.7;95.0851_526.1;109.1017_446.2;125.0965_379.6 5 19 1299 1299_CNP0005549 0.0005791842231975457 0.4478703227840323 InChI=1S/C20H32O4/c1-5-7-8-10-18(22)13-16-11-15(12-17(21)9-6-2)14(3)19(23)20(16,4)24/h16,24H,5-13H2,1-4H3 1291.0;1903.0;1291.0;1439.0;696.0 2 81.0702:[C]([C])[C][C][C][C];93.07:[C]([C])[C][C][C][C][C];95.0851:[C]([C])[C][C][C][C][C];109.1017:[C]([C])[C][C][C][C]=[C][C];125.0965:[C]([C])[C]C([C][C]=[C][C])=O 336.23005950399994 CNP0149357 C20H32O4 81.0702:[C6H11-2H]+;93.07:[C7H11-2H]+;95.0851:[C7H13-2H]+;109.1017:[C8H12]+H+;125.0965:[C8H12O]+H+ UHFFFAOYSA CWZAHTMXQKLSBE 47.40142424710645 81.0702_293.0;93.07_293.0;95.0851_526.1;109.1017_446.2;125.0965_379.6 5 19 1299 1299_CNP0149357 0.0006974660478773505 0.4473653054083504 InChI=1S/C20H32O4/c1-5-7-8-9-10-11-12-13-14-17(21)19-15(3)18(22)16(6-2)20(23-4)24-19/h5-14H2,1-4H3 1967.0;796.0;908.0 2 81.0702:[C]([C])[c][c][c][C];125.0965:[C]([C])[C][C][C][C][C][C]=O;189.059:[C]([C])c1c(c([C])c(C([C][C])=O)o[c]1)=O 336.230059504 CNP0254600 C20H32O4 81.0702:[C6H8]+H+;125.0965:[C8H14O-H]+;189.059:[C11H11O3-2H]+ UHFFFAOYSA OOMMYGUVENNSMC 47.3479745281609 81.0702_293.0;125.0965_379.6;189.059_279.7 3 19 1299 1299_CNP0254600 0.0004735026801029986 0.4442209459368261 InChI=1S/C20H32O4/c1-12(10-21)13-4-5-15-14(8-13)16(23)9-17-19(15,2)7-6-18(24)20(17,3)11-22/h8,13,15-18,21-24H,1,4-7,9-11H2,2-3H3 1056.0;696.0;1320.0;1420.0;1044.0 2 81.0702:[C][C][C]C(=[C])[C];89.0597:[C]([C])([C][O])[C][O];93.07:[C][C][C]([C])C(=[C])[C];95.0851:[C][C][C]([C])C(=[C])[C];125.0965:[C]1[C][C]([C]([C])[C][C]1[C])[O] 336.230059504 CNP0367632 C20H32O4 81.0702:[C6H8]+H+;89.0597:[C4H8O2]+H+;93.07:[C7H9]+;95.0851:[C7H9+H]+H+;125.0965:[C8H12O]+H+ UHFFFAOYSA YKSOUKMSKAWWQG 47.01518374093341 81.0702_293.0;89.0597_592.7;93.07_293.0;95.0851_526.1;125.0965_379.6 5 19 1299 1299_CNP0367632 0.0005914490972346605 0.4422905952156774 InChI=1S/C20H32O4/c1-13(2)15(21)8-10-18(5)12-19-14(3)7-6-9-17(19,4)11-16(22)20(18,23)24-19/h13,16,22-23H,3,6-12H2,1-2,4-5H3 1291.0;1504.0;1392.0;1392.0;796.0 2 81.0702:[C][C][C][C]([C])[C];93.07:[C]([C][C])C(=[C])[C][C];95.0851:[C]([C][C][C][C])[C]=[C];109.1017:[C]([C][C][C]([C])[C])[C]=[C];125.0965:[C]([C]C([C]([C])[C])=O)[C][C] 336.230059504 CNP0109478 C20H32O4 81.0702:[C6H11-2H]+;93.07:[C7H10-H]+;95.0851:[C7H11]+;109.1017:[C8H13]+;125.0965:[C8H14O-H]+ UHFFFAOYSA PXEKVOBSMMMKPX 46.81088046647197 81.0702_293.0;93.07_293.0;95.0851_526.1;109.1017_446.2;125.0965_379.6 5 19 1299 1299_CNP0109478 0.000665951591341586 0.4412635575429661 InChI=1S/C20H32O4/c1-11(2)22-17-10-20(7)18-14(9-15(17)19(5,6)24-20)12(3)8-16(18)23-13(4)21/h12,14-18H,1,8-10H2,2-7H3 1056.0;1256.0;1056.0;1504.0;1056.0 2 81.0702:[C]1([C])[C][C][C][C]1;93.07:[C]1([C])[C][C][C][C]1[C];95.0851:[C]1([C])[C][C][C][C]1[C];109.1017:[C]([C])[C][C][C][C]([C])[C];125.0965:[C]1[C][C]([C])OC([C])([C])[C]1 336.230059504 CNP0418092 C20H32O4 81.0702:[C6H9]+;93.07:[C7H11-2H]+;95.0851:[C7H11]+;109.1017:[C8H14-H]+;125.0965:[C8H13O]+ UHFFFAOYSA SKURGYLNNGVEJH 46.70218148383046 81.0702_293.0;93.07_293.0;95.0851_526.1;109.1017_446.2;125.0965_379.6 5 19 1299 1299_CNP0418092 0.0006062614662406426 0.4411967334245123 InChI=1S/C20H32O4/c1-12(2)20(24)8-5-14-13(10-20)15(22)9-16-18(14,3)7-6-17(23)19(16,4)11-21/h10,12,14,16-17,21,23-24H,5-9,11H2,1-4H3 1156.0;696.0;1520.0;1320.0;1044.0 2 81.0702:[C]([C])[C][C]([C])[C];89.0597:[C]([C])([C][O])[C][O];93.07:[C]([C])[C]([C])[C]([C])[C];95.0851:[C]([C])[C]([C])[C]([C])[C];125.0965:[C]1[C][C]([C]([C])[C][C]1[C])[O] 336.230059504 CNP0078607 C20H32O4 81.0702:[C6H10-H]+;89.0597:[C4H8O2]+H+;93.07:[C7H11-2H]+;95.0851:[C7H11]+;125.0965:[C8H12O]+H+ UHFFFAOYSA TVHWXCUVXSEILO 46.69510899380907 81.0702_293.0;89.0597_592.7;93.07_293.0;95.0851_526.1;125.0965_379.6 5 19 1299 1299_CNP0078607 0.0006988611170229744 0.4408038155203199 InChI=1S/C20H32O4/c1-13(2)15(21)8-10-18(5)16(22)20-14(3)7-6-9-17(20,4)11-12-19(18,23)24-20/h13,16,22-23H,3,6-12H2,1-2,4-5H3 1291.0;1592.0;1392.0;1392.0;796.0 2 81.0702:[C][C][C][C]([C])[C];93.07:[C]([C][C][C][C])[C]=[C];95.0851:[C]([C][C][C][C])[C]=[C];109.1017:[C]([C][C][C]([C])[C])[C]=[C];125.0965:[C]([C]C([C]([C])[C])=O)[C][C] 336.230059504 CNP0158703 C20H32O4 81.0702:[C6H11-2H]+;93.07:[C7H11-2H]+;95.0851:[C7H11]+;109.1017:[C8H13]+;125.0965:[C8H14O-H]+ UHFFFAOYSA AEGACTCEKVOUDB 46.65352358990213 81.0702_293.0;93.07_293.0;95.0851_526.1;109.1017_446.2;125.0965_379.6 5 19 1299 1299_CNP0158703 0.0006428281663779607 0.4401788043174245 InChI=1S/C20H32O4/c1-18(2)6-4-7-19(3)14-5-8-20(12-22,17(24)11-21)10-13(14)15(23)9-16(18)19/h16-17,21-22,24H,4-12H2,1-3H3 1592.0;1244.0;1656.0;1044.0;1392.0 2 81.0702:[C]([C])C([C])([C])[C];89.0597:[C]([C])([C][O])[C][O];95.0851:[C]([C])[C]([C])[C][C][C];109.1017:[C]1[C][C][C]([C])[C][C]1[C];125.0965:[C]([C])C([C])([C])[C][C][C]=O 336.230059504 CNP0201667 C20H32O4 81.0702:[C6H11-2H]+;89.0597:[C4H6O2+2H]+H+;95.0851:[C7H11]+;109.1017:[C8H13]+;125.0965:[C8H13O]+ UHFFFAOYSA BPRNABOULSQVIO 46.5873740379437 81.0702_293.0;89.0597_592.7;95.0851_526.1;109.1017_446.2;125.0965_379.6 5 19 1299 1299_CNP0201667 0.0007403958888114269 0.43891697394243 InChI=1S/C20H32O4/c1-12(2)13-6-11-20-18(4)9-5-8-17(3,16(22)23)14(18)7-10-19(20,24-20)15(13)21/h12-15,21H,5-11H2,1-4H3,(H,22,23) 1056.0;1256.0;1056.0;1044.0;1504.0 2 81.0702:[C]([C])([C])[C]([C])[C];93.07:[C][C][C]([C]([C])[C])[C];95.0851:[C][C][C]([C]([C])[C])[C];109.1017:[C]1[C][C][C]([C])[C][C]1[C];125.0965:[C]([C])([C])[C]([C])[C]([C][C])[O] 336.23005950399994 CNP0306286 C20H32O4 81.0702:[C6H9]+;93.07:[C7H11-2H]+;95.0851:[C7H11]+;109.1017:[C8H12]+H+;125.0965:[C8H14O-H]+ UHFFFAOYSA SXXAEEQCXHQXSQ 46.45382520943192 81.0702_293.0;93.07_293.0;95.0851_526.1;109.1017_446.2;125.0965_379.6 5 19 1299 1299_CNP0306286 0.0006616942634043879 0.4362051798971718 InChI=1S/C20H32O4/c1-7-17(4)12-14(22)20(23)18(5)10-8-9-16(2,3)15(18)13(21)11-19(20,6)24-17/h7,13,15,21,23H,1,8-12H2,2-6H3 1451.0;1504.0;1592.0;1044.0;1392.0 2 81.0702:[C](=[C])[C]([C])[C][C];89.0597:[C]([C][C]([C])[O])[O];95.0851:[C]([C][C])C([C])([C])[C];109.1017:[C]1[C][C][C]([C])[C][C]1[C];125.0965:[C](=[C])C([C])([C])O[C]([C])[C] 336.230059504 CNP0243614 C20H32O4 81.0702:[C6H8]+H+;89.0597:[C4H7O2+H]+H+;95.0851:[C7H13-2H]+;109.1017:[C8H13]+;125.0965:[C8H13O]+ UHFFFAOYSA KHWYXTPDPJIZQG 46.1668160162105 81.0702_293.0;89.0597_592.7;95.0851_526.1;109.1017_446.2;125.0965_379.6 5 19 1299 1299_CNP0243614 0.0007317193826595179 0.4353799109694404 InChI=1S/C20H32O4/c1-17-6-4-12-18(2)7-5-14(22)19(3,11-21)13(18)10-15(23)20(12,9-8-17)16(17)24/h8-9,12-16,21-24H,4-7,10-11H2,1-3H3 1392.0;696.0;1492.0;1392.0;1044.0 2 81.0702:[C]([C])[C]([C])[C]=[C];89.0597:[C]([C])([C][O])[C][O];93.07:[C]([C][C])[C]([C])[C]=[C];95.0851:[C]([C][C])[C]([C])[C]=[C];125.0965:[C]1[C][C]([C]([C])[C][C]1[C])[O] 336.23005950399994 CNP0122471 C20H32O4 81.0702:[C6H9]+;89.0597:[C4H8O2]+H+;93.07:[C7H10-H]+;95.0851:[C7H10]+H+;125.0965:[C8H12O]+H+ UHFFFAOYSA UFORQAKQJLDUDD 46.07947171012167 81.0702_293.0;89.0597_592.7;93.07_293.0;95.0851_526.1;125.0965_379.6 5 19 1299 1299_CNP0122471 0.0005923066582611749 0.4353799109694404 InChI=1S/C20H32O4/c1-11-12-4-5-13-18(2)7-6-15(22)19(3,10-21)14(18)8-16(23)20(13,9-12)17(11)24/h12-17,21-24H,1,4-10H2,2-3H3 1392.0;696.0;1492.0;1392.0;1044.0 2 81.0702:[C][C][C]([C])[C]=[C];89.0597:[C]([C])([C][O])[C][O];93.07:[C]([C][C]([C])[C]=[C])[C];95.0851:[C]([C][C]([C])[C]=[C])[C];125.0965:[C]1[C][C]([C]([C])[C][C]1[C])[O] 336.23005950399994 CNP0152501 C20H32O4 81.0702:[C6H9]+;89.0597:[C4H8O2]+H+;93.07:[C7H10-H]+;95.0851:[C7H10]+H+;125.0965:[C8H12O]+H+ UHFFFAOYSA WEFYIZVCXZIOCJ 46.07947171012167 81.0702_293.0;89.0597_592.7;93.07_293.0;95.0851_526.1;125.0965_379.6 5 19 1299 1299_CNP0152501 0.0005437517764424276 0.4335577295186228 InChI=1S/C20H32O4/c1-11(2)20-9-8-17(3)12-6-7-18(4,22)14(12)13(21)10-19(5,23)16(24-20)15(17)20/h11-12,14-16,22-23H,6-10H2,1-5H3 1056.0;1504.0;1492.0;1504.0;1256.0 2 81.0702:[C]1[C][C][C][C]1[C];89.0597:C([C])([C])([C][O])[O];95.0851:[C][C][C][C]([C])[C][C];109.1017:[C]([C][C][C])[C][C]([C])[C];125.0965:[C]1[C][C][C](C([C])=O)[C]1[C] 336.230059504 CNP0211532 C20H32O4 81.0702:[C6H8]+H+;89.0597:[C4H7O2+H]+H+;95.0851:[C7H12-H]+;109.1017:[C8H14-H]+;125.0965:[C8H10O+2H]+H+ UHFFFAOYSA YZEKVFAPKSJYHQ 45.88661678848164 81.0702_293.0;89.0597_592.7;95.0851_526.1;109.1017_446.2;125.0965_379.6 5 19 1299 1299_CNP0211532 0.000654569855579461 0.4320342954874478 InChI=1S/C20H32O4/c1-12-6-5-8-19(2,3)14-7-9-20(4,16(12)14)15-11-24-18(23)17(22)13(15)10-21/h13-17,21-22H,1,5-11H2,2-4H3 1044.0;1144.0;1244.0;1044.0;796.0 2 81.0702:[C]1[C][C][C][C]1[C];89.0597:[C]([C][O])([C])[C][O];93.07:[C]([C][C][C][C])[C]=[C];95.0851:[C]([C][C][C][C])[C]=[C];109.1017:[C]([C][C][C]([C])[C])[C]=[C] 336.230059504 CNP0323506 C20H32O4 81.0702:[C6H9]+;89.0597:[C4H7O2+H]+H+;93.07:[C7H11-2H]+;95.0851:[C7H11]+;109.1017:[C8H14-H]+ UHFFFAOYSA FZWGXUKYJQGAND 45.725380512821935 81.0702_293.0;89.0597_592.7;93.07_293.0;95.0851_526.1;109.1017_446.2 5 19 1299 1299_CNP0323506 0.0010177331486910994 0.4320053742263946 InChI=1S/C20H32O4/c1-17(2)13-4-7-19-10-20(24,11-21)12(9-16(19)23)8-14(19)18(13,3)6-5-15(17)22/h12-14,16,21,23-24H,4-11H2,1-3H3 1492.0;1492.0;1492.0;1492.0;1144.0 2 81.0702:[C][C][C][C]([C])[C];89.0597:C([C])([C][O])([C])[O];95.0851:[C]([C])[C]([C])[C][C][C];109.1017:[C][C][C]([C]([C])[C])[C][C];125.0965:[C]1[C]C([C]([C])[C][C]1[C])=O 336.230059504 CNP0179739 C20H32O4 81.0702:[C6H10-H]+;89.0597:[C4H7O2+H]+H+;95.0851:[C7H12-H]+;109.1017:[C8H14-H]+;125.0965:[C8H11O+H]+H+ UHFFFAOYSA IDEMAPKQEHHDJP 45.72231956215116 81.0702_293.0;89.0597_592.7;95.0851_526.1;109.1017_446.2;125.0965_379.6 5 19 1299 1299_CNP0179739 0.0005703520327672703 0.4317081924067268 InChI=1S/C20H32O4/c1-17(2)12-5-8-20-11-19(4,16(10-21)24-20)15(23)9-13(20)18(12,3)7-6-14(17)22/h12-13,15-16,21,23H,5-11H2,1-4H3 1492.0;1504.0;1492.0;1492.0;1144.0 2 81.0702:[C][C][C][C]([C])[C];89.0597:[C]([C][O])([C][C])[O];95.0851:[C]([C])[C]([C])[C][C][C];109.1017:[C][C][C]([C]([C])[C])[C][C];125.0965:[C]1[C]C([C]([C])[C][C]1[C])=O 336.230059504 CNP0327187 C20H32O4 81.0702:[C6H10-H]+;89.0597:[C4H7O2+H]+H+;95.0851:[C7H12-H]+;109.1017:[C8H14-H]+;125.0965:[C8H11O+H]+H+ UHFFFAOYSA GNDZCNFXDJDLHB 45.69086661517974 81.0702_293.0;89.0597_592.7;95.0851_526.1;109.1017_446.2;125.0965_379.6 5 19 1299 1299_CNP0327187 0.0006588775159091406 0.4303531023185567 InChI=1S/C20H32O4/c1-7-17(4)10-8-14-18(5)12-20(23,15(21)22)16(2,3)13(18)9-11-19(14,6)24-17/h7,13-14,23H,1,8-12H2,2-6H3,(H,21,22) 808.0;1604.0;1404.0;1492.0;1044.0 2 81.0702:[C](=[C])[C]([C])[C][C];93.07:[C](=[C])[C]([C])[C][C][C];95.0851:[C](=[C])[C]([C])[C][C][C];109.1017:[C]([C])([C]([C])[C])[C]([C])[C];125.0965:[C](=[C])C([C])([C])O[C]([C])[C] 336.230059504 CNP0152767 C20H32O4 81.0702:[C6H10-H]+;93.07:[C7H11-2H]+;95.0851:[C7H11]+;109.1017:[C8H14-H]+;125.0965:[C8H13O]+ UHFFFAOYSA KIGVAOKEQFQUJB 45.54744742240288 81.0702_293.0;93.07_293.0;95.0851_526.1;109.1017_446.2;125.0965_379.6 5 19 1299 1299_CNP0152767 0.0007600795870098739 0.4300591788581948 InChI=1S/C20H32O4/c1-12(8-18(23)24)6-7-15-13(2)16(22)9-17-19(3,4)10-14(21)11-20(15,17)5/h8,14-17,21-22H,2,6-7,9-11H2,1,3-5H3,(H,23,24) 1044.0;1408.0;1308.0;1492.0;1044.0 2 81.0702:[C]([C]C([C])=[C])[C];93.07:[C]([C][C][C])[C][C]=[C];95.0851:[C]([C][C][C])[C][C]=[C];109.1017:C([C])([C])([C])[C][C]([C])[C];125.0965:[C](=[C])[C]([C][C][C]([C])[C])[O] 336.230059504 CNP0112970 C20H32O4 81.0702:[C6H8]+H+;93.07:[C7H10-H]+;95.0851:[C7H10]+H+;109.1017:[C8H14-H]+;125.0965:[C8H13O]+ UHFFFAOYSA KJBUMDSUYZAJLW 45.51633933166316 81.0702_293.0;93.07_293.0;95.0851_526.1;109.1017_446.2;125.0965_379.6 5 19 1299 1299_CNP0112970 0.0006428702815425084 0.4297811498609786 InChI=1S/C20H32O4/c1-19(2)10-5-11-20(3)15(16(22)8-9-17(19)20)7-6-14(13-21)12-18(23)24-4/h8-9,12,15-17,21-22H,5-7,10-11,13H2,1-4H3 1392.0;1592.0;1392.0;1044.0;1144.0 2 81.0702:[C](=[C])[C][C]([C])[C];93.07:[C](=[C])[C]C([C])([C])[C];95.0851:[C](=[C])[C]C([C])([C])[C];109.1017:[C](=[C])[C]C([C])([C])[C][C];125.0965:[C]1=[C][C]([C]([C])[C]([C])[C]1)[O] 336.230059504 CNP0408611 C20H32O4 81.0702:[C6H9]+;93.07:[C7H11-2H]+;95.0851:[C7H11]+;109.1017:[C8H13]+;125.0965:[C8H11O+H]+H+ UHFFFAOYSA MYJNEQVNTVOXPK 45.48691346935525 81.0702_293.0;93.07_293.0;95.0851_526.1;109.1017_446.2;125.0965_379.6 5 19 1299 1299_CNP0408611 0.0006328285562443351 0.4290121988960435 InChI=1S/C20H32O4/c1-17(2)8-5-9-19(4)15(17)7-6-14(13-21)20(19)11-10-18(3,24-20)12-16(22)23/h6,15,21H,5,7-13H2,1-4H3,(H,22,23) 1756.0;1651.0;1592.0;1044.0;1392.0 2 81.0702:[C]([C])[C][C]([C])[C];89.0597:[C]([C][C]([C])[O])[O];95.0851:[C]([C][C])C([C])([C])[C];109.1017:[C]1[C][C][C]([C])[C][C]1[C];125.0965:[C]([C]=[C][C][O])[C][C]([C])[C] 336.230059504 CNP0277449 C20H32O4 81.0702:[C6H10-H]+;89.0597:[C4H6O2+2H]+H+;95.0851:[C7H13-2H]+;109.1017:[C8H13]+;125.0965:[C8H13O]+ UHFFFAOYSA RBVRYDWTKMWSNY 45.40552970923572 81.0702_293.0;89.0597_592.7;95.0851_526.1;109.1017_446.2;125.0965_379.6 5 19 1299 1299_CNP0277449 0.0008204807466905339 0.4288890230893063 InChI=1S/C20H32O4/c1-7-14(5)18(22)24-15-10-13(4)8-9-19(6)16(21)11-20(23,12(2)3)17(15)19/h7-8,12,15-17,21,23H,9-11H2,1-6H3 1056.0;1492.0;1392.0;1392.0;1044.0 2 81.0702:[C][C]=C([C])[C][C];93.07:[C]([C]=[C][C])[C]([C])[C];95.0851:[C]([C]=[C][C])[C]([C])[C];109.1017:[C]([C]=C([C])[C])[C]([C])[C];125.0965:[C]([C]=C([C])[C])[C]([C])[C][O] 336.230059504 CNP0267900 C20H32O4 81.0702:[C6H9]+;93.07:[C7H10-H]+;95.0851:[C7H10]+H+;109.1017:[C8H12]+H+;125.0965:[C8H13O]+ UHFFFAOYSA RDNOMDJXCBQFQX 45.39249310382763 81.0702_293.0;93.07_293.0;95.0851_526.1;109.1017_446.2;125.0965_379.6 5 19 1299 1299_CNP0267900 0.0007672044581696579 0.4284622426476519 InChI=1S/C20H32O4/c1-18-6-5-16(23)19(2,11-22)15(18)7-17(24)20-8-12(3-4-14(18)20)13(9-20)10-21/h9,12,14-17,21-24H,3-8,10-11H2,1-2H3 1492.0;696.0;1656.0;1492.0;1044.0 2 81.0702:[C]([C])[C]([C])[C][C];89.0597:[C]([C])([C][O])[C][O];93.07:[C]1[C][C][C][C]([C])[C]1;95.0851:[C]([C])[C][C]([C])[C][C];125.0965:[C]1[C][C]([C]([C])[C][C]1[C])[O] 336.23005950399994 CNP0327590 C20H32O4 81.0702:[C6H10-H]+;89.0597:[C4H8O2]+H+;93.07:[C7H9]+;95.0851:[C7H12-H]+;125.0965:[C8H12O]+H+ UHFFFAOYSA HCTUZNMZWMKOBW 45.34732377747112 81.0702_293.0;89.0597_592.7;93.07_293.0;95.0851_526.1;125.0965_379.6 5 19 1299 1299_CNP0327590 0.0005738545494170409 0.4273139104126785 InChI=1S/C20H32O4/c1-13-6-9-16-19(2,3)10-5-11-20(16,4)15(13)8-7-14(18(23)24)12-17(21)22/h14-16H,1,5-12H2,2-4H3,(H,21,22)(H,23,24) 1044.0;896.0;1244.0;1044.0;1044.0 2 81.0702:[C][C]C(=[C])[C][C];89.0597:[C][C][C]C(=O)[O];93.07:[C]([C])[C]C(=[C])[C][C];95.0851:[C]([C])[C]C(=[C])[C][C];109.1017:[C]([C][C]=[C])[C][C]([C])[C] 336.230059504 CNP0329063 C20H32O4 81.0702:[C6H9]+;89.0597:[C4H6O2+2H]+H+;93.07:[C7H11-2H]+;95.0851:[C7H11]+;109.1017:[C8H13]+ UHFFFAOYSA RSEYVPTZBUIQHY 45.22578729541926 81.0702_293.0;89.0597_592.7;93.07_293.0;95.0851_526.1;109.1017_446.2 5 19 1299 1299_CNP0329063 0.000783752511973045 0.4267390784813939 InChI=1S/C20H32O4/c1-7-14(5)18(22)24-16-11-20(23,12(2)3)17-15(21)10-13(4)8-9-19(16,17)6/h7-8,12,15-17,21,23H,9-11H2,1-6H3 1156.0;1492.0;1392.0;1392.0;1044.0 2 81.0702:[C][C]=C([C])[C][C];93.07:[C]([C]=[C][C])[C]([C])[C];95.0851:[C]([C]=[C][C])[C]([C])[C];109.1017:[C]([C]=C([C])[C])[C]([C])[C];125.0965:[C]([C]=C([C])[C][C][O])[C][C] 336.230059504 CNP0163722 C20H32O4 81.0702:[C6H7+H]+H+;93.07:[C7H10-H]+;95.0851:[C7H10]+H+;109.1017:[C8H12]+H+;125.0965:[C8H13O]+ UHFFFAOYSA VUDJRHZPXZRMQJ 45.16494858640137 81.0702_293.0;93.07_293.0;95.0851_526.1;109.1017_446.2;125.0965_379.6 5 19 1299 1299_CNP0163722 0.0007950416267189788 0.4247036094328547 InChI=1S/C20H32O4/c1-12(10-21)4-3-9-20(11-22)16-8-5-13(2)14-6-7-15(19(23)24)18(20)17(14)16/h7,12-14,16-18,21-22H,3-6,8-11H2,1-2H3,(H,23,24) 908.0;1592.0;1392.0;1392.0;1156.0 2 81.0702:[C]([C][C])[C]([C])[C];93.07:[C]1[C][C]([C])[C][C][C]1;95.0851:[C]1[C][C]([C])[C][C][C]1;109.1017:[C]([C])([C])[C]([C])[C][C][C];125.0965:[C]([C][C][C][C][O])[C]([C])[C] 336.23005950399994 CNP0151496 C20H32O4 81.0702:[C6H11-2H]+;93.07:[C7H11-2H]+;95.0851:[C7H11]+;109.1017:[C8H13]+;125.0965:[C8H14O-H]+ UHFFFAOYSA YZFCEGRIKQYKHP 44.94951986294433 81.0702_293.0;93.07_293.0;95.0851_526.1;109.1017_446.2;125.0965_379.6 5 19 1299 1299_CNP0151496 0.0007315217359612693 0.419819726956592 InChI=1S/C20H32O4/c1-6-18(3,24)9-10-19(4)13(2)7-8-15-16(19)11-14(21)12-20(15,5)17(22)23/h6,11,13-15,21,24H,1,7-10,12H2,2-5H3,(H,22,23) 708.0;1244.0;1056.0;796.0 2 81.0702:[C](=[C])[C]([C])[C][C];95.0851:[C][C][C]([C])[C]([C])[C];109.1017:[C](=[C])[C]([C])[C][C][C][C];125.0965:[C](=[C])C([C])([C][C][C][C])[O] 336.230059504 CNP0276446 C20H32O4 81.0702:[C6H9]+;95.0851:[C7H13-2H]+;109.1017:[C8H12]+H+;125.0965:[C8H14O-H]+ UHFFFAOYSA FGKUISKCUDFGTR 44.43262250794371 81.0702_293.0;95.0851_526.1;109.1017_446.2;125.0965_379.6 4 19 1299 1299_CNP0276446 0.0007314751696291578 0.4192164716051697 InChI=1S/C20H32O4/c1-7-13(4)18(22)24-17-8-9-19(5)11-15(21)14(12(2)3)10-16(19)20(17,6)23/h13,16-17,23H,7-11H2,1-6H3 1392.0;908.0;1539.0;1439.0;1056.0 2 81.0702:C([C])([C])=[C][C][C];89.0597:[C]([C])([C])C(=O)[O];93.07:C([C])([C])=C([C])[C][C];95.0851:C([C])([C])=C([C])[C][C];125.0965:[C]1[C][C]C([C])([C][C]1[C])[O] 336.230059504 CNP0393145 C20H32O4 81.0702:[C6H9]+;89.0597:[C4H6O2+2H]+H+;93.07:[C7H10-H]+;95.0851:[C7H10]+H+;125.0965:[C8H13O]+ UHFFFAOYSA GMBZSVSOQVRNDL 44.36877553843621 81.0702_293.0;89.0597_592.7;93.07_293.0;95.0851_526.1;125.0965_379.6 5 19 1299 1299_CNP0393145 0.001077833760718694 0.4173662564365912 InChI=1S/C20H32O4/c1-4-18(2)8-7-14-13(9-18)5-6-16-19(14,3)10-15(23)17(24)20(16,11-21)12-22/h4,9,14-17,21-24H,1,5-8,10-12H2,2-3H3 796.0;1492.0;1044.0;960.0;1144.0 2 81.0702:[C](=[C])[C]([C])[C][C];89.0597:[C]([C][O])([C][O])[C];93.07:[C](=[C])[C]([C])[C]=[C][C];95.0851:[C](=[C])C([C])([C][C])[C];109.1017:[C](=[C])C([C])([C])[C]=[C][C] 336.230059504 CNP0233272 C20H32O4 81.0702:[C6H10-H]+;89.0597:[C4H7O2+H]+H+;93.07:[C7H9]+;95.0851:[C7H11]+;109.1017:[C8H11+H]+H+ UHFFFAOYSA QGUUHNNGZFMSRY 44.172953601387455 81.0702_293.0;89.0597_592.7;93.07_293.0;95.0851_526.1;109.1017_446.2 5 19 1299 1299_CNP0233272 0.0006098964393710589 0.4169467933422728 InChI=1S/C20H32O4/c1-11-13-6-5-12-8-19(13,10-18(12,4)23)9-16(22)20(24)14(11)7-15(21)17(20,2)3/h12-16,21-24H,1,5-10H2,2-4H3 1392.0;1492.0;1392.0;1392.0;1144.0 2 81.0702:C(=[C])([C][C])[C][C];93.07:[C]([C])[C]C(=[C])[C][C];95.0851:[C]([C])[C]C(=[C])[C][C];109.1017:[C]1[C][C][C]C([C])([C])[C]1;125.0965:[C]1[C][C]2[C][C]([C][C]2[O])[C]1 336.23005950399994 CNP0271181 C20H32O4 81.0702:[C6H8]+H+;93.07:[C7H10-H]+;95.0851:[C7H10]+H+;109.1017:[C8H12]+H+;125.0965:[C8H11O+H]+H+ UHFFFAOYSA AHMSDGIIEDDLQI 44.12855872394572 81.0702_293.0;93.07_293.0;95.0851_526.1;109.1017_446.2;125.0965_379.6 5 19 1299 1299_CNP0271181 0.0005459876098099157 0.4164105571931731 InChI=1S/C20H32O4/c1-12(10-17(22)23)6-8-14-13(2)7-9-16-19(3,4)18(24)15(21)11-20(14,16)5/h10,14-16,18,21,24H,2,6-9,11H2,1,3-5H3,(H,22,23) 1044.0;1144.0;1244.0;1044.0;1044.0 2 81.0702:[C][C]C(=[C])[C][C];89.0597:[C]([C][O])([C][C])[O];93.07:[C]([C])[C]C(=[C])[C][C];95.0851:[C]([C])[C]C(=[C])[C][C];109.1017:[C]([C][C]=[C])[C][C]([C])[C] 336.230059504 CNP0279772 C20H32O4 81.0702:[C6H9]+;89.0597:[C4H7O2+H]+H+;93.07:[C7H11-2H]+;95.0851:[C7H11]+;109.1017:[C8H13]+ UHFFFAOYSA QRYJHSMVZUKZQU 44.07180489162634 81.0702_293.0;89.0597_592.7;93.07_293.0;95.0851_526.1;109.1017_446.2 5 19 1299 1299_CNP0279772 0.0006310166173462799 0.4153055911570155 InChI=1S/C20H32O4/c1-11-14-5-4-12-7-19(14,8-13(12)10-21)9-17(23)20(24)15(11)6-16(22)18(20,2)3/h12-17,21-24H,1,4-10H2,2-3H3 1392.0;1492.0;1392.0;1144.0;1392.0 2 81.0702:C(=[C])([C][C])[C][C];93.07:[C]([C])[C]C(=[C])[C][C];95.0851:[C]([C])[C]C(=[C])[C][C];109.1017:[C]1[C][C]2[C][C]([C][C]2)[C]1;125.0965:[C]1[C][C]([C][C]1[C][O])[C][C] 336.230059504 CNP0211077 C20H32O4 81.0702:[C6H8]+H+;93.07:[C7H10-H]+;95.0851:[C7H10]+H+;109.1017:[C8H11+H]+H+;125.0965:[C8H12O]+H+ UHFFFAOYSA KWNGMNJFOYIPHB 43.95485817469952 81.0702_293.0;93.07_293.0;95.0851_526.1;109.1017_446.2;125.0965_379.6 5 19 1299 1299_CNP0211077 0.0005454413377114034 0.4119460882093216 InChI=1S/C20H32O4/c1-17(11-21)6-3-7-18(2)15(17)5-4-13-16(23)14-10-19(13,18)8-9-20(14,24)12-22/h4,14-16,21-24H,3,5-12H2,1-2H3 1156.0;696.0;1044.0;1044.0 2 81.0702:[C]([C][C])[C]([C])[C];89.0597:[C]([C])[C]([C][O])[O];109.1017:[C]1[C][C][C]([C])[C][C]1[C];125.0965:[C]1[C][C][C]([C])[C][C]1[C][O] 336.23005950399994 CNP0396630 C20H32O4 81.0702:[C6H10-H]+;89.0597:[C4H8O2]+H+;109.1017:[C8H12]+H+;125.0965:[C8H13O]+ UHFFFAOYSA HEZQTJICTKZYRG 43.59929716433127 81.0702_293.0;89.0597_592.7;109.1017_446.2;125.0965_379.6 4 19 1299 1299_CNP0396630 0.000595525863047056 0.4094345580803104 InChI=1S/C20H32O4/c1-14-7-8-15-18(3,9-6-10-19(15,4)22)20(14)12-11-17(2,24-20)13-16(21)23-5/h7,15,22H,6,8-13H2,1-5H3 1492.0;1392.0;1056.0;796.0 2 93.07:[C]([C]=[C][C])[C][C][C];95.0851:[C]([C]=[C][C])[C][C][C];109.1017:[C]1[C][C][C]([C])[C][C]1[C];125.0965:[C]1[C][C]C([C])([C][C]1[C])[O] 336.230059504 CNP0259567 C20H32O4 93.07:[C7H10-H]+;95.0851:[C7H10]+H+;109.1017:[C8H12]+H+;125.0965:[C8H14O-H]+ UHFFFAOYSA WNPXLRJLRYVJFB 43.333483380523006 93.07_293.0;95.0851_526.1;109.1017_446.2;125.0965_379.6 4 19 1299 1299_CNP0259567 0.0007905791776776701 0.4088106580453538 InChI=1S/C20H32O4/c1-13(2)5-4-6-14(3)17-8-7-15(12-21)20(17)10-9-16(19(23)24)18(22)11-20/h5,9,14-15,17-18,21-22H,4,6-8,10-12H2,1-3H3,(H,23,24) 1244.0;796.0;1044.0;1044.0 2 81.0702:[C]([C])[C]([C])[C][C];95.0851:[C]([C][C][C][C])=[C][C];109.1017:[C]([C][C][C]([C])[C])=[C][C];125.0965:[C]1[C][C]([C][O])[C][C]1[C][C] 336.230059504 CNP0321295 C20H32O4 81.0702:[C6H11-2H]+;95.0851:[C7H12-H]+;109.1017:[C8H13]+;125.0965:[C8H13O]+ UHFFFAOYSA RTALUIBJNFDBTC 43.26745143167467 81.0702_293.0;95.0851_526.1;109.1017_446.2;125.0965_379.6 4 19 1299 1299_CNP0321295 0.0007319421693289517 0.4070112050912851 InChI=1S/C20H32O4/c1-18(2)13-6-5-11-16(19(13,3)8-7-14(18)22)12(21)9-20(4)15(23)10-24-17(11)20/h5,12-17,21-23H,6-10H2,1-4H3 1156.0;1504.0;1392.0;1392.0;1044.0 2 81.0702:[C][C][C][C]([C])[C];89.0597:[C]([C][O])([C][C])[O];93.07:[C]1[C]=[C][C][C]([C])[C]1;95.0851:[C]([C]=[C])[C][C]([C])[C];125.0965:[C]1[C][C]([C]([C])[C][C]1[C])[O] 336.230059504 CNP0301281 C20H32O4 81.0702:[C6H10-H]+;89.0597:[C4H7O2+H]+H+;93.07:[C7H8]+H+;95.0851:[C7H10]+H+;125.0965:[C8H13O]+ UHFFFAOYSA CTPOACOXOBCZPS 43.07700203471909 81.0702_293.0;89.0597_592.7;93.07_293.0;95.0851_526.1;125.0965_379.6 5 19 1299 1299_CNP0301281 0.0006327446716001267 0.3997333764819999 InChI=1S/C20H32O4/c1-11(2)12-5-6-18(3)7-8-19(4)14(16(12)18)9-15-13(10-21)17(22)20(19,23)24-15/h11,13-15,17,21-23H,5-10H2,1-4H3 1144.0;1504.0;1044.0;1144.0;1144.0 2 81.0702:[C]1[C][C]=[C][C]1[C];89.0597:[C]([C][O])[C]([C])[O];93.07:[C]1[C][C]=[C]C1([C])[C];95.0851:[C]1[C][C]=[C]C1([C])[C];109.1017:[C]1[C]C([C][C])=[C][C]1[C] 336.230059504 CNP0164587 C20H32O4 81.0702:[C6H7+H]+H+;89.0597:[C4H7O2+H]+H+;93.07:[C7H9]+;95.0851:[C7H9+H]+H+;109.1017:[C8H11+H]+H+ UHFFFAOYSA IQCGVKTZKMKJLD 42.30673567868548 81.0702_293.0;89.0597_592.7;93.07_293.0;95.0851_526.1;109.1017_446.2 5 19 1299 1299_CNP0164587 0.000639954126359803 0.3977679765726644 InChI=1S/C20H32O4/c1-12(2)20(24)11-8-14-13(16(20)21)6-7-15-18(14,3)9-5-10-19(15,4)17(22)23/h12,15-16,21,24H,5-11H2,1-4H3,(H,22,23) 1056.0;1144.0;1392.0;1492.0;1044.0 2 81.0702:[C]([C])[C][C]([C])[C];89.0597:[C]([C])[C]([C][O])[O];93.07:[C]1[C][C]=[C][C]([C])[C]1;95.0851:[C]([C][C])[C]([C])[C][C];109.1017:[C]1[C][C][C]([C])[C][C]1[C] 336.230059504 CNP0292552 C20H32O4 81.0702:[C6H9]+;89.0597:[C4H7O2+H]+H+;93.07:[C7H8]+H+;95.0851:[C7H12-H]+;109.1017:[C8H12]+H+ UHFFFAOYSA HBNMFHJIMJHWIA 42.09872288976362 81.0702_293.0;89.0597_592.7;93.07_293.0;95.0851_526.1;109.1017_446.2 5 19 1299 1299_CNP0292552 0.0007854419234558892 0.3926946791133673 InChI=1S/C20H32O4/c1-15(10-11-21)6-4-8-17(14-22)9-5-7-16(2)19(23)12-18-13-20(18,3)24/h8,10,14,16,18,21,24H,4-7,9,11-13H2,1-3H3 708.0;1072.0;972.0;696.0 2 81.0702:[C]([C])C([C])=[C][C];93.07:[C]([C][C])C([C])=[C][C];95.0851:[C]([C][C])C([C])=[C][C];125.0965:[C]([C][C]C(=[C])[C]=O)[C][C] 336.23005950399994 CNP0306997 C20H32O4 81.0702:[C6H9]+;93.07:[C7H10-H]+;95.0851:[C7H10]+H+;125.0965:[C8H12O]+H+ UHFFFAOYSA ULIUIAXZOFSSAK 41.56177834808237 81.0702_293.0;93.07_293.0;95.0851_526.1;125.0965_379.6 4 19 1299 1299_CNP0306997 0.000706741118568713 0.3926946791133673 InChI=1S/C20H32O4/c1-16(12-14-21)7-5-9-18(15-22)10-6-8-17(2)19(23)11-13-20(3,4)24/h9,11-13,15,17,21,24H,5-8,10,14H2,1-4H3 708.0;1072.0;972.0;696.0 2 81.0702:[C]([C])C([C])=[C][C];93.07:[C]([C][C])C([C])=[C][C];95.0851:[C]([C][C])C([C])=[C][C];125.0965:[C]([C][C]C(=[C])[C]=O)[C][C] 336.230059504 CNP0329479 C20H32O4 81.0702:[C6H9]+;93.07:[C7H10-H]+;95.0851:[C7H10]+H+;125.0965:[C8H12O]+H+ UHFFFAOYSA IJNXCNLFOIXWSL 41.56177834808237 81.0702_293.0;93.07_293.0;95.0851_526.1;125.0965_379.6 4 19 1299 1299_CNP0329479 0.0006310432052057903 0.3925197776859536 InChI=1S/C20H32O4/c1-12(2)20(24)9-6-14-13(11-20)15(21)10-16-18(14,3)7-5-8-19(16,4)17(22)23/h12-14,16,24H,5-11H2,1-4H3,(H,22,23) 1156.0;1156.0;1044.0;1044.0 2 81.0702:[C]([C])([C])[C]([C])[C];95.0851:[C]([C])[C]([C])[C]([C])[C];109.1017:[C]1[C][C][C]([C])[C][C]1[C];125.0965:[C]1[C][C][C][C]C1([C][C])[O] 336.230059504 CNP0265451 C20H32O4 81.0702:[C6H10-H]+;95.0851:[C7H12-H]+;109.1017:[C8H12]+H+;125.0965:[C8H13O]+ UHFFFAOYSA ZGBSZOWVGHOHGO 41.54326723819072 81.0702_293.0;95.0851_526.1;109.1017_446.2;125.0965_379.6 4 19 1299 1299_CNP0265451 0.000555356846123249 0.3869464807321707 InChI=1S/C20H32O4/c1-18(11-21)7-6-16(22)19(2)14(18)5-8-20-9-12(3-4-15(19)20)13(10-20)17(23)24/h12-16,21-22H,3-11H2,1-2H3,(H,23,24) 1492.0;1392.0;1144.0;1044.0 2 93.07:[C]1[C][C][C][C]([C])[C]1;95.0851:[C]1[C][C][C][C]([C])[C]1;109.1017:[C]1[C][C]2[C][C]([C][C]2)[C]1;125.0965:[C]1[C][C]([C]([C])[C][C]1[C])[O] 336.230059504 CNP0315624 C20H32O4 93.07:[C7H10-H]+;95.0851:[C7H10]+H+;109.1017:[C8H11+H]+H+;125.0965:[C8H12O]+H+ UHFFFAOYSA PVWYTXIYENDMEM 40.953404056993165 93.07_293.0;95.0851_526.1;109.1017_446.2;125.0965_379.6 4 19 1299 1299_CNP0315624 0.0005578795090540475 0.3851902519500036 InChI=1S/C20H32O4/c1-13-7-9-19(3)16(5-6-17(22)20(19,4)23)18(13,2)11-15(21)14-8-10-24-12-14/h8,10,12-13,15-17,21-23H,5-7,9,11H2,1-4H3 1244.0;696.0;1244.0;1056.0 2 81.0702:[C][C][C]([C])[C][C];89.0597:[C]([C])([C]([C])[O])[O];95.0851:[C][C][C]([C])[C]([C])[C];125.0965:[C]1[C][C][C]([C])C([C])([C]1)[O] 336.23005950399994 CNP0368478 C20H32O4 81.0702:[C6H11-2H]+;89.0597:[C4H8O2]+H+;95.0851:[C7H13-2H]+;125.0965:[C8H12O]+H+ UHFFFAOYSA ZOVNGEHLBNZAPT 40.76752939340527 81.0702_293.0;89.0597_592.7;95.0851_526.1;125.0965_379.6 4 19 1299 1299_CNP0368478 0.0004558015045443609 0.3845040180880426 InChI=1S/C20H32O4/c1-13(12-17(21)22)6-8-15-14(18(23)24)7-9-16-19(2,3)10-5-11-20(15,16)4/h7,13,15-16H,5-6,8-12H2,1-4H3,(H,21,22)(H,23,24) 1144.0;448.0;1592.0;1044.0 2 81.0702:[C]([C][C]([C])[C])[C];89.0597:[C]([C])[C]C(=O)[O];95.0851:[C]([C][C])C([C])([C])[C];109.1017:[C]1[C][C][C]([C])[C][C]1[C] 336.23005950399994 CNP0185015 C20H32O4 81.0702:[C6H10-H]+;89.0597:[C4H7O2+H]+H+;95.0851:[C7H13-2H]+;109.1017:[C8H13]+ UHFFFAOYSA OBXWSWFYVFDJJH 40.6949001952451 81.0702_293.0;89.0597_592.7;95.0851_526.1;109.1017_446.2 4 19 1299 1299_CNP0185015 0.0007936133824437413 0.3819263069226906 InChI=1S/C20H32O4/c1-17(10-21)6-3-7-18(2)13-5-4-12-9-19(13,15(23)8-14(17)18)16-20(12,11-22)24-16/h12-16,21-23H,3-11H2,1-2H3 1156.0;1492.0;1044.0;1044.0 2 81.0702:[C]([C][C])[C]([C])[C];95.0851:[C][C][C][C]([C])[C][C];109.1017:[C]1[C][C][C]([C])[C][C]1[C];125.0965:[C]1[C][C][C]([C])[C][C]1[C][O] 336.23005950399994 CNP0129168 C20H32O4 81.0702:[C6H10-H]+;95.0851:[C7H12-H]+;109.1017:[C8H12]+H+;125.0965:[C8H13O]+ UHFFFAOYSA SZQODOFRJMJMMC 40.42208198354529 81.0702_293.0;95.0851_526.1;109.1017_446.2;125.0965_379.6 4 19 1299 1299_CNP0129168 0.0005399733242966164 0.3801712985022612 InChI=1S/C20H32O4/c1-17(2)15-10-14(21)12-11-20(24,18(3,4)23)9-6-13(12)19(15,5)8-7-16(17)22/h11,13,15-16,22-24H,6-10H2,1-5H3 1156.0;696.0;1492.0;1044.0 2 81.0702:[C][C][C][C]([C])[C];89.0597:C([C])([C])([C][O])[O];95.0851:[C]([C])[C]([C])[C][C][C];125.0965:[C]1[C][C]([C]([C])[C][C]1[C])[O] 336.23005950399994 CNP0359965 C20H32O4 81.0702:[C6H10-H]+;89.0597:[C4H8O2]+H+;95.0851:[C7H12-H]+;125.0965:[C8H13O]+ UHFFFAOYSA ADSPZFSJNXRTDH 40.23633647985374 81.0702_293.0;89.0597_592.7;95.0851_526.1;125.0965_379.6 4 19 1299 1299_CNP0359965 0.0006612474119406864 0.3792906448276796 InChI=1S/C20H32O4/c1-13(8-10-21)7-9-19(3)14(2)16(22)11-20-12-24-18(23)15(20)5-4-6-17(19)20/h5,13-14,16-17,21-22H,4,6-12H2,1-3H3 908.0;1244.0;1156.0;1244.0 2 81.0702:[C][C][C]([C])[C][C];95.0851:[C]([C][C]([C])[C])[C][C];109.1017:[C]([C][C]([C])[C][C])[C][C];125.0965:[C]([C])[C]([C])[C]([C])[C]([C])[O] 336.23005950399994 CNP0210549 C20H32O4 81.0702:[C6H11-2H]+;95.0851:[C7H13-2H]+;109.1017:[C8H14-H]+;125.0965:[C8H15O-2H]+ UHFFFAOYSA SBGUWUSMYLKFCZ 40.14313039693196 81.0702_293.0;95.0851_526.1;109.1017_446.2;125.0965_379.6 4 19 1299 1299_CNP0210549 0.0008732558584309281 0.3765245882389837 InChI=1S/C20H32O4/c1-4-5-6-7-8-9-17(21)15-18(22)12-10-16-11-13-19(23-2)20(14-16)24-3/h11,13-14,17,21H,4-10,12,15H2,1-3H3 1672.0;896.0;808.0;1772.0 2 81.0702:[C][C]c([c][c])[c];89.0597:[C]([C])([C][C]=O)[O];109.1017:[C]([C])[C][C][C][C][C][C];125.0965:[C][C]c([c][c])[c][c]O[C] 336.230059504 CNP0109714 C20H32O4 81.0702:[C6H7+H]+H+;89.0597:[C4H6O2+2H]+H+;109.1017:[C8H14-H]+;125.0965:[C8H10O+2H]+H+ UHFFFAOYSA IKXQNPSOQKPFAU 39.85037819795336 81.0702_293.0;89.0597_592.7;109.1017_446.2;125.0965_379.6 4 19 1299 1299_CNP0109714 0.0004652126061169006 0.3754319030126025 InChI=1S/C20H32O4/c1-14(21)23-12-9-17-16(13-24-15(2)22)7-8-18-19(3,4)10-6-11-20(17,18)5/h7,17-18H,6,8-13H2,1-5H3 1756.0;448.0;1592.0;1044.0 2 81.0702:[C]([C])[C][C]([C])[C];89.0597:[C]([C])OC([C])=O;95.0851:[C]([C][C])C([C])([C])[C];109.1017:[C]1[C][C][C]([C])[C][C]1[C] 336.23005950399994 CNP0329679 C20H32O4 81.0702:[C6H10-H]+;89.0597:[C4H7O2+H]+H+;95.0851:[C7H13-2H]+;109.1017:[C8H13]+ UHFFFAOYSA DLHLVWPKWDVFSP 39.73473124983168 81.0702_293.0;89.0597_592.7;95.0851_526.1;109.1017_446.2 4 19 1299 1299_CNP0329679 0.0008098938528646797 0.3745783912211478 InChI=1S/C20H32O4/c1-17-7-6-14(22)18(2,10-21)13(17)8-15(23)20-9-11(4-5-12(17)20)19(3)16(20)24-19/h11-16,21-23H,4-10H2,1-3H3 1492.0;696.0;1492.0;1044.0 2 81.0702:[C]([C])[C]([C])[C][C];89.0597:[C]([C])([C][O])[C][O];95.0851:[C]([C])[C][C]([C])[C][C];125.0965:[C]1[C][C]([C]([C])[C][C]1[C])[O] 336.23005950399994 CNP0289496 C20H32O4 81.0702:[C6H10-H]+;89.0597:[C4H8O2]+H+;95.0851:[C7H12-H]+;125.0965:[C8H12O]+H+ UHFFFAOYSA VCANOOFBKLBIKN 39.64439779287218 81.0702_293.0;89.0597_592.7;95.0851_526.1;125.0965_379.6 4 19 1299 1299_CNP0289496 0.000541644641207162 0.3706005995506435 InChI=1S/C20H32O4/c1-19(2)9-4-10-20(3)16(15(13-22)6-8-17(19)20)7-5-14(12-21)11-18(23)24/h6,11,16-17,21-22H,4-5,7-10,12-13H2,1-3H3,(H,23,24) 1756.0;1592.0;1044.0;1044.0 2 81.0702:[C]([C])[C][C]([C])[C];95.0851:[C]([C][C])C([C])([C])[C];109.1017:[C]1[C][C][C]([C])[C][C]1[C];125.0965:[C]([C]=[C][C][O])[C][C]([C])[C] 336.23005950399994 CNP0183226 C20H32O4 81.0702:[C6H10-H]+;95.0851:[C7H13-2H]+;109.1017:[C8H13]+;125.0965:[C8H13O]+ UHFFFAOYSA RCTNNDKRYXNYTI 39.22339872026539 81.0702_293.0;95.0851_526.1;109.1017_446.2;125.0965_379.6 4 19 1299 1299_CNP0183226 0.0006389146948814973 0.3699425331852332 InChI=1S/C20H32O4/c1-7-18(4)10-12(21)15-19(5)11-13(22)16(23)17(2,3)14(19)8-9-20(15,6)24-18/h7,12,14-16,21,23H,1,8-11H2,2-6H3 1168.0;1156.0;1492.0;1044.0 2 81.0702:[C](=[C])[C]([C])[C][C];89.0597:[C]([C][C]([C])[O])[O];109.1017:[C][C][C]([C]([C])[C])[C][C];125.0965:[C](=[C])C([C])([C])O[C]([C])[C] 336.23005950399994 CNP0211366 C20H32O4 81.0702:[C6H7+H]+H+;89.0597:[C4H7O2+H]+H+;109.1017:[C8H14-H]+;125.0965:[C8H13O]+ UHFFFAOYSA BIENROFQAQVCIQ 39.15375069631135 81.0702_293.0;89.0597_592.7;109.1017_446.2;125.0965_379.6 4 19 1299 1299_CNP0211366 0.0006935408241960972 0.369629618738547 InChI=1S/C20H32O4/c1-13(2)17-14(22)10-20-9-8-19(11-20,12-21)7-4-15(20)18(17,3)6-5-16(23)24/h8-9,13-15,17,21-22H,4-7,10-12H2,1-3H3,(H,23,24) 1156.0;1244.0;1244.0;1244.0 2 81.0702:[C]([C])([C])[C][C][C];95.0851:[C]([C])([C])[C][C]([C])[C];109.1017:[C]([C])[C]([C])[C][C]([C])[C];125.0965:[C]([C])([C])[C]([C][O])[C]([C])[C] 336.23005950399994 CNP0211845 C20H32O4 81.0702:[C6H10-H]+;95.0851:[C7H13-2H]+;109.1017:[C8H15-2H]+;125.0965:[C8H15O-2H]+ UHFFFAOYSA KRTGLROXHPYEEJ 39.1206326492208 81.0702_293.0;95.0851_526.1;109.1017_446.2;125.0965_379.6 4 19 1299 1299_CNP0211845 0.0007448322257938734 0.3696070249049997 InChI=1S/C20H32O4/c1-4-5-6-7-8-9-18(23-2)15-17(21)12-10-16-11-13-19(22)20(14-16)24-3/h11,13-14,18,22H,4-10,12,15H2,1-3H3 1672.0;896.0;908.0;1772.0 2 81.0702:[C][C]c([c][c])[c];89.0597:[C]([C][C]O[C])=O;109.1017:[C]([C])[C][C][C][C][C][C];125.0965:[C][C]c([c][c])[c][c]O[C] 336.230059504 CNP0100890 C20H32O4 81.0702:[C6H7+H]+H+;89.0597:[C4H6O2+2H]+H+;109.1017:[C8H15-2H]+;125.0965:[C8H10O+2H]+H+ UHFFFAOYSA FTJQWKHHXIINKC 39.1182413769376 81.0702_293.0;89.0597_592.7;109.1017_446.2;125.0965_379.6 4 19 1299 1299_CNP0100890 0.0004733432423543425 0.3688957016488177 InChI=1S/C20H32O4/c1-13(9-18(23)24)5-7-16-14(12-21)6-8-17-19(2,3)10-15(22)11-20(16,17)4/h6,9,15-17,21-22H,5,7-8,10-12H2,1-4H3,(H,23,24) 1044.0;1408.0;1492.0;1044.0 2 81.0702:[C]([C]C([C])=[C])[C];95.0851:[C]([C])[C]C([C])([C])[C];109.1017:C([C])([C])([C])[C][C]([C])[C];125.0965:[C]([C]=[C][C][O])[C][C]([C])[C] 336.23005950399994 CNP0122059 C20H32O4 81.0702:[C6H8]+H+;95.0851:[C7H12-H]+;109.1017:[C8H14-H]+;125.0965:[C8H13O]+ UHFFFAOYSA ZQBRPFALTAJQEA 39.04295678287581 81.0702_293.0;95.0851_526.1;109.1017_446.2;125.0965_379.6 4 19 1299 1299_CNP0122059 0.0006307663136267418 0.3641720089753771 InChI=1S/C20H32O4/c1-13-5-6-15-18(2,3)16(21)8-10-19(15,4)20(13,23)11-7-14-9-12-24-17(14)22/h9,13,15-16,21,23H,5-8,10-12H2,1-4H3 1156.0;1492.0;1492.0;1044.0 2 81.0702:[C][C][C][C]([C])[C];95.0851:[C]([C][C][C])[C][C][C];109.1017:[C]([C][C][C])[C][C]([C])[C];125.0965:[C]1[C][C]([C]([C])[C][C]1[C])[O] 336.230059504 CNP0227536 C20H32O4 81.0702:[C6H10-H]+;95.0851:[C7H12-H]+;109.1017:[C8H14-H]+;125.0965:[C8H13O]+ UHFFFAOYSA ATTIPSBEQLOBCO 38.543013497875705 81.0702_293.0;95.0851_526.1;109.1017_446.2;125.0965_379.6 4 19 1299 1299_CNP0227536 0.0008357509281126165 0.3631509773682304 InChI=1S/C20H32O4/c1-6-20(5,24)16(21)12-14-13(2)8-9-15-18(14,3)10-7-11-19(15,4)17(22)23/h6,14-16,21,24H,1-2,7-12H2,3-5H3,(H,22,23) 1044.0;696.0;1492.0;1044.0 2 81.0702:[C][C]C(=[C])[C][C];89.0597:[C]([C])([C]([C])[O])[O];95.0851:[C]([C][C])[C]([C])[C][C];109.1017:[C]1[C][C][C]([C])[C][C]1[C] 336.230059504 CNP0335737 C20H32O4 81.0702:[C6H9]+;89.0597:[C4H8O2]+H+;95.0851:[C7H12-H]+;109.1017:[C8H12]+H+ UHFFFAOYSA GGPPLWSUIOWFBI 38.43495018151392 81.0702_293.0;89.0597_592.7;95.0851_526.1;109.1017_446.2 4 19 1299 1299_CNP0335737 0.0006882331267846912 0.3601066538008115 InChI=1S/C20H32O4/c1-11-15(22)19-7-5-13-17(2,3)9-12(21)10-18(13,4)14(19)6-8-20(11,24)16(19)23/h12-16,21-24H,1,5-10H2,2-4H3 1156.0;1492.0;1492.0;1044.0 2 81.0702:[C]([C][C]([C])[C])[C];89.0597:[C]([C])[C]([C][O])[O];109.1017:C([C])([C])([C])[C][C]([C])[C];125.0965:[C]1([C][C]([C])[C][C]([C])[C]1)[O] 336.23005950399994 CNP0247868 C20H32O4 81.0702:[C6H10-H]+;89.0597:[C4H7O2+H]+H+;109.1017:[C8H14-H]+;125.0965:[C8H13O]+ UHFFFAOYSA OUKQFTKNWPTKCZ 38.112746932886814 81.0702_293.0;89.0597_592.7;109.1017_446.2;125.0965_379.6 4 19 1299 1299_CNP0247868 0.0005232452233899159 0.3593399965116417 InChI=1S/C20H32O4/c1-17-6-4-7-18(2,16(22)23)14(17)5-8-20-10-12(19(3,24)11-20)9-13(21)15(17)20/h12-15,21,24H,4-11H2,1-3H3,(H,22,23) 1492.0;1492.0;1044.0;1392.0 2 81.0702:[C]([C][C])[C]([C])[C];95.0851:[C]([C][C])[C]([C])[C][C];109.1017:[C]1[C][C][C]([C])[C][C]1[C];125.0965:[C]1([C])[C][C]([C])[C]C1([C])[O] 336.23005950399994 CNP0433856 C20H32O4 81.0702:[C6H10-H]+;95.0851:[C7H12-H]+;109.1017:[C8H12]+H+;125.0965:[C8H13O]+ UHFFFAOYSA RXRSGGUEODHMSZ 38.0316059294147 81.0702_293.0;95.0851_526.1;109.1017_446.2;125.0965_379.6 4 19 1299 1299_CNP0433856 0.0005546985982946137 0.3555561374718498 InChI=1S/C20H32O4/c1-7-18(4)11-12(21)14-19(5)10-8-9-17(2,3)15(19)13(22)16(23)20(14,6)24-18/h7,13-16,22-23H,1,8-11H2,2-6H3 1451.0;1504.0;1044.0;1392.0 2 81.0702:[C](=[C])[C]([C])[C][C];89.0597:[C]([C][O])([C][C])[O];109.1017:[C]1[C][C][C]([C])[C][C]1[C];125.0965:[C](=[C])C([C])([C])O[C]([C])[C] 336.230059504 CNP0355917 C20H32O4 81.0702:[C6H8]+H+;89.0597:[C4H7O2+H]+H+;109.1017:[C8H13]+;125.0965:[C8H12O]+H+ UHFFFAOYSA PNQDGVYRLQBNOL 37.63113217950984 81.0702_293.0;89.0597_592.7;109.1017_446.2;125.0965_379.6 4 19 1299 1299_CNP0355917 0.00068346726776709 0.3551475432737057 InChI=1S/C20H32O4/c1-17(2)7-5-8-18(3)13(17)6-9-19(4)14(18)10-15(23-19)20(12-22)16(11-21)24-20/h12-16,21H,5-11H2,1-4H3 1492.0;1492.0;1044.0;1504.0 2 81.0702:[C]([C])[C]([C])[C][C];95.0851:[C]([C])[C]([C])[C][C][C];109.1017:[C]1[C][C][C]([C])[C][C]1[C];125.0965:[C]([C][C][C]([C])[C])[C]([C])[O] 336.230059504 CNP0281008 C20H32O4 81.0702:[C6H10-H]+;95.0851:[C7H12-H]+;109.1017:[C8H13]+;125.0965:[C8H14O-H]+ UHFFFAOYSA MBVODZZHGAGOPM 37.58788763762829 81.0702_293.0;95.0851_526.1;109.1017_446.2;125.0965_379.6 4 19 1299 1299_CNP0281008 0.0005887392747748571 0.3536580712994485 InChI=1S/C20H32O4/c1-6-18(4)9-12-14(22)10-20(24)16(19(12,5)15(23)11-18)13(21)7-8-17(20,2)3/h6,12-13,15-16,21,23-24H,1,7-11H2,2-5H3 796.0;1056.0;1156.0;1044.0 2 81.0702:[C](=[C])C([C])([C])[C];93.07:[C](=[C])C([C])([C])[C][C];95.0851:[C](=[C])C([C])([C])[C][C];125.0965:[C]1[C][C]([C])[C][C]([C]1[C])[O] 336.230059504 CNP0128500 C20H32O4 81.0702:[C6H10-H]+;93.07:[C7H9]+;95.0851:[C7H9+H]+H+;125.0965:[C8H13O]+ UHFFFAOYSA NEFSWJVXCIDEAS 37.43024581729722 81.0702_293.0;93.07_293.0;95.0851_526.1;125.0965_379.6 4 19 1299 1299_CNP0128500 0.0006219288591128896 0.3515091309286802 InChI=1S/C20H32O4/c1-10-11-8-12(21)15-19(4)7-5-6-18(2,3)13(19)9-14(22)20(15,16(10)23)17(11)24/h10-15,17,21-22,24H,5-9H2,1-4H3 1492.0;1492.0;1044.0;1492.0 2 81.0702:[C][C][C][C]([C])[C];89.0597:[C]([C][C][O])[C][O];109.1017:[C]1[C][C][C]([C])[C][C]1[C];125.0965:[C][C][C][C]([C])[C][C]([C])[O] 336.23005950399994 CNP0297989 C20H32O4 81.0702:[C6H10-H]+;89.0597:[C4H7O2+H]+H+;109.1017:[C8H13]+;125.0965:[C8H14O-H]+ UHFFFAOYSA CVQIEWZWXJRAQL 37.20280758570526 81.0702_293.0;89.0597_592.7;109.1017_446.2;125.0965_379.6 4 19 1299 1299_CNP0297989 0.0005210364188396865 0.3505687661956055 InChI=1S/C20H32O4/c1-7-13(4)18(22)24-17-8-9-19(5)11-15(21)14(12(2)3)10-16(19)20(17,6)23/h7,12,14,16-17,23H,8-11H2,1-6H3 1492.0;1156.0;1492.0;1044.0 2 81.0702:[C]([C])C([C])([C])[C];89.0597:[C]([C])([C]([C])[O])[O];95.0851:[C]([C])C([C])([C])[C][C];125.0965:[C]([C])([C])[C]([C][C])C([C])=O 336.230059504 CNP0146147 C20H32O4 81.0702:[C6H10-H]+;89.0597:[C4H7O2+H]+H+;95.0851:[C7H12-H]+;125.0965:[C8H13O]+ UHFFFAOYSA LZCAMMRMUKFTQK 37.10328184043504 81.0702_293.0;89.0597_592.7;95.0851_526.1;125.0965_379.6 4 19 1299 1299_CNP0146147 0.0006692897290273836 0.3502807842971273 InChI=1S/C20H32O4/c1-13-14(21)11-15-17(2,3)7-6-8-19(15,5)20(13)10-9-18(4,24-20)12-16(22)23/h14-15,21H,1,6-12H2,2-5H3,(H,22,23) 1592.0;1651.0;1044.0;1392.0 2 81.0702:[C]([C])C([C])([C])[C];89.0597:[C]([C][C]([C])[O])[O];109.1017:[C]1[C][C][C]([C])[C][C]1[C];125.0965:[C](=[C])[C]([C][C][C]([C])[C])[O] 336.230059504 CNP0113185 C20H32O4 81.0702:[C6H11-2H]+;89.0597:[C4H6O2+2H]+H+;109.1017:[C8H13]+;125.0965:[C8H13O]+ UHFFFAOYSA XOCFTIDAXQQSDD 37.07280258907407 81.0702_293.0;89.0597_592.7;109.1017_446.2;125.0965_379.6 4 19 1299 1299_CNP0113185 0.0007595206041806927 0.3488594226265628 InChI=1S/C20H32O4/c1-16(2)9-14(22)10-17(3)15(16)5-6-18-8-13(4-7-20(17,18)24)19(23,11-18)12-21/h13,15,21,23-24H,4-12H2,1-3H3 1492.0;1492.0;1492.0;1144.0 2 81.0702:[C][C][C][C]([C])[C];89.0597:[C]([C])[C]([C][O])[O];109.1017:C([C])([C])([C])[C][C]([C])[C];125.0965:C1([C][C]([C])[C][C]([C])[C]1)=O 336.23005950399994 CNP0167871 C20H32O4 81.0702:[C6H10-H]+;89.0597:[C4H7O2+H]+H+;109.1017:[C8H14-H]+;125.0965:[C8H11O+H]+H+ UHFFFAOYSA HBNVVMQCGSVOKF 36.92236938524804 81.0702_293.0;89.0597_592.7;109.1017_446.2;125.0965_379.6 4 19 1299 1299_CNP0167871 0.0005231148815360308 0.3454622102786202 InChI=1S/C20H32O4/c1-17(2)5-4-6-18(3)16(17)14(22)9-12-15(23)13-10-19(12,18)7-8-20(13,24)11-21/h9,13-16,21-24H,4-8,10-11H2,1-3H3 696.0;1044.0;1392.0 2 89.0597:[C]([C])[C]([C][O])[O];109.1017:[C]1[C][C][C]([C])[C][C]1[C];125.0965:[C]=[C][C]([C]C([C])([C])[C])[O] 336.23005950399994 CNP0213210 C20H32O4 89.0597:[C4H8O2]+H+;109.1017:[C8H13]+;125.0965:[C8H12O]+H+ UHFFFAOYSA SFYFCRSKCFIBEC 36.56281731052843 89.0597_592.7;109.1017_446.2;125.0965_379.6 3 19 1299 1299_CNP0213210 0.0005563321730476441 0.34243985710135 InChI=1S/C20H32O4/c1-13(2)16-9-7-15(4)17(8-6-14(3)12-19(23)24)20(16,5)11-10-18(21)22/h7,12-13,16-17H,6,8-11H2,1-5H3,(H,21,22)(H,23,24) 1044.0;1244.0;1044.0;796.0 2 81.0702:[C][C]=C([C])[C][C];93.07:[C]([C]=[C][C])[C][C][C];95.0851:[C]([C]=[C][C])[C][C][C];109.1017:[C]([C]=[C][C])[C][C]([C])[C] 336.23005950399994 CNP0315164 C20H32O4 81.0702:[C6H9]+;93.07:[C7H11-2H]+;95.0851:[C7H11]+;109.1017:[C8H14-H]+ UHFFFAOYSA RTFZSQZXZDXAHA 36.24293935056488 81.0702_293.0;93.07_293.0;95.0851_526.1;109.1017_446.2 4 19 1299 1299_CNP0315164 0.0008036604765991036 0.3378201881559323 InChI=1S/C20H32O4/c1-10(2)13-16(22)17(23)15-18-14-11(9-24-18)12(21)5-6-19(14,3)7-8-20(13,15)4/h10,12-13,15-18,21-23H,5-9H2,1-4H3 1492.0;1492.0;1492.0;1492.0 2 81.0702:[C]([C][C][C])[C][C];95.0851:[C]([C][C]([C])[C])[C][C];109.1017:[C]([C])[C]([C])[C][C][C][C];125.0965:[C]([C])([C]=[C]C([C])([C])[C])[O] 336.230059504 CNP0091914 C20H32O4 81.0702:[C6H10-H]+;95.0851:[C7H12-H]+;109.1017:[C8H14-H]+;125.0965:[C8H11O+H]+H+ UHFFFAOYSA FEEKQAGOFRYSCP 35.75400566502457 81.0702_293.0;95.0851_526.1;109.1017_446.2;125.0965_379.6 4 19 1299 1299_CNP0091914 0.0005971464484334883 0.3373932453263922 InChI=1S/C20H32O4/c1-12(2)10-14(21)24-16-13-11-23-17(22)15(13)20(6)18(3,4)8-7-9-19(16,20)5/h10,13,15-17,22H,7-9,11H2,1-6H3 1492.0;1492.0;1492.0;1504.0 2 81.0702:[C]([C])([C])[C]([C])[C];95.0851:C([C])([C])([C])[C]([C])[C];109.1017:C([C])([C])([C])[C]([C])[C][C];125.0965:[C]([C][C]([C])C([C])([C])[C])[O] 336.230059504 CNP0112078 C20H32O4 81.0702:[C6H10-H]+;95.0851:[C7H12-H]+;109.1017:[C8H14-H]+;125.0965:[C8H14O-H]+ UHFFFAOYSA HMZLPTZFNMJDIY 35.708819151958714 81.0702_293.0;95.0851_526.1;109.1017_446.2;125.0965_379.6 4 19 1299 1299_CNP0112078 0.0005868146776310926 0.3373932453263922 InChI=1S/C20H32O4/c1-7-12(2)16(21)24-15-13-11-23-17(22)14(13)20(6)18(3,4)9-8-10-19(15,20)5/h7,13-15,17,22H,8-11H2,1-6H3 1492.0;1492.0;1492.0;1504.0 2 81.0702:[C]([C])([C])[C]([C])[C];95.0851:C([C])([C])([C])[C]([C])[C];109.1017:C([C])([C])([C])[C]([C])[C][C];125.0965:[C]([C][C]([C])C([C])([C])[C])[O] 336.230059504 CNP0322760 C20H32O4 81.0702:[C6H10-H]+;95.0851:[C7H12-H]+;109.1017:[C8H14-H]+;125.0965:[C8H14O-H]+ UHFFFAOYSA WYCGITBNEASEQG 35.708819151958714 81.0702_293.0;95.0851_526.1;109.1017_446.2;125.0965_379.6 4 19 1299 1299_CNP0322760 0.0005930763140983618 0.3337700357561571 InChI=1S/C20H32O4/c1-7-17(5)11-12-19(24-17)18(6)10-8-9-16(3,4)20(18,22)15(23-19)13-14(2)21/h7,15,22H,1,8-13H2,2-6H3 808.0;1528.0;1428.0;1044.0 2 81.0702:[C](=[C])[C]([C])[C][C];93.07:[C](=[C])[C]([C])[C][C][C];95.0851:[C](=[C])[C]([C])[C][C][C];125.0965:[C]1[C][C][C]([C])[C]([C]1[C])[O] 336.23005950399994 CNP0328413 C20H32O4 81.0702:[C6H10-H]+;93.07:[C7H10-H]+;95.0851:[C7H10]+H+;125.0965:[C8H13O]+ UHFFFAOYSA JZZGZPDAPNARSZ 35.32534812198 81.0702_293.0;93.07_293.0;95.0851_526.1;125.0965_379.6 4 19 1299 1299_CNP0328413 0.0005782549266783514 0.3328927354986161 InChI=1S/C20H32O4/c1-12(10-18(23)24)6-7-14-13(2)15(21)11-16-19(3,4)17(22)8-9-20(14,16)5/h10,14-17,21-22H,2,6-9,11H2,1,3-5H3,(H,23,24) 1044.0;1408.0;1308.0;1044.0 2 81.0702:[C]([C]C([C])=[C])[C];93.07:[C]([C][C][C])[C][C]=[C];95.0851:[C]([C][C][C])[C][C]=[C];125.0965:[C](=[C])[C]([C][C][C]([C])[C])[O] 336.230059504 CNP0111213 C20H32O4 81.0702:[C6H8]+H+;93.07:[C7H10-H]+;95.0851:[C7H10]+H+;125.0965:[C8H13O]+ UHFFFAOYSA KFLJRFXJPZLVBH 35.23249695595208 81.0702_293.0;93.07_293.0;95.0851_526.1;125.0965_379.6 4 19 1299 1299_CNP0111213 0.000618722899434974 0.3299548933884762 InChI=1S/C20H32O4/c1-13-5-9-19(3)16(11-15(21)17(22)20(19,4)23)18(13,2)8-6-14-7-10-24-12-14/h7,10,12-13,15-17,21-23H,5-6,8-9,11H2,1-4H3 1244.0;1256.0;1244.0;1244.0 2 81.0702:[C]([C])([C])[C]([C])[C];89.0597:[C]([C])([C]([C])[O])[O];95.0851:[C][C][C]([C])[C]([C])[C];109.1017:[C]([C])[C]([C])[C]([C])[C][C] 336.23005950399994 CNP0291546 C20H32O4 81.0702:[C6H11-2H]+;89.0597:[C4H6O2+2H]+H+;95.0851:[C7H13-2H]+;109.1017:[C8H15-2H]+ UHFFFAOYSA OKAKDSISNLPKQL 34.92156342642482 81.0702_293.0;89.0597_592.7;95.0851_526.1;109.1017_446.2 4 19 1299 1299_CNP0291546 0.0004386621525589535 0.3275323350658427 InChI=1S/C20H32O4/c1-7-18(4)9-8-12-19(5)13(10-16(23)20(12,6)24-18)17(2,3)14(21)11-15(19)22/h7,12-15,21-22H,1,8-11H2,2-6H3 808.0;1604.0;1404.0;1144.0 2 81.0702:[C](=[C])[C]([C])[C][C];93.07:[C](=[C])[C]([C])[C][C][C];95.0851:[C](=[C])[C]([C])[C][C][C];125.0965:[C](=[C])[C]1[C][C][C][C]([C])O1 336.230059504 CNP0275946 C20H32O4 81.0702:[C6H10-H]+;93.07:[C7H11-2H]+;95.0851:[C7H11]+;125.0965:[C8H11O+H]+H+ UHFFFAOYSA MJEYWQXRZCYJNO 34.66516618603458 81.0702_293.0;93.07_293.0;95.0851_526.1;125.0965_379.6 4 19 1299 1299_CNP0275946 0.0008242813276370318 0.3190405591042929 InChI=1S/C20H32O4/c1-13-11-14(21)16-17(2,3)7-6-8-19(16,5)20(13)10-9-18(4,24-20)12-15(22)23/h11,14,16,21H,6-10,12H2,1-5H3,(H,22,23) 1651.0;1044.0;1144.0 2 89.0597:[C]([C][C]([C])[O])[O];109.1017:[C]1[C][C][C]([C])[C][C]1[C];125.0965:[C]1[C][C]([C])O[C]1C([C])=[C] 336.230059504 CNP0284082 C20H32O4 89.0597:[C4H6O2+2H]+H+;109.1017:[C8H13]+;125.0965:[C8H11O+H]+H+ UHFFFAOYSA OCBYZNFGCPOXBL 33.76641881545048 89.0597_592.7;109.1017_446.2;125.0965_379.6 3 19 1299 1299_CNP0284082 0.0007741550744055681 0.317745064268195 InChI=1S/C20H32O4/c1-17(2)7-3-8-20(16(22)23)14(17)6-9-18-10-13(4-5-15(18)20)19(24,11-18)12-21/h13-15,21,24H,3-12H2,1-2H3,(H,22,23) 1492.0;1044.0;1244.0 2 89.0597:[C]([C])[C]([C][O])[O];109.1017:[C]1[C][C][C][C]C1([C])[C];125.0965:[C]1[C][C]2[C][C]([C][C]2[O])[C]1 336.23005950399994 CNP0350225 C20H32O4 89.0597:[C4H7O2+H]+H+;109.1017:[C8H12]+H+;125.0965:[C8H10O+2H]+H+ UHFFFAOYSA CHJKFVYWZQJYCI 33.62930702837317 89.0597_592.7;109.1017_446.2;125.0965_379.6 3 19 1299 1299_CNP0350225 0.0005306019343567144 0.3091800094090835 InChI=1S/C20H32O4/c1-13-10-15(21)17-18(2,3)7-5-8-19(17,4)20(13,23)9-6-14-11-16(22)24-12-14/h12-13,15,17,21,23H,5-11H2,1-4H3 1592.0;1044.0;1492.0 2 95.0851:[C]([C][C])C([C])([C])[C];109.1017:[C]1[C][C][C]([C])[C][C]1[C];125.0965:[C]([C])[C][C]([C][C]([C])[C])[O] 336.230059504 CNP0119077 C20H32O4 95.0851:[C7H13-2H]+;109.1017:[C8H13]+;125.0965:[C8H14O-H]+ UHFFFAOYSA OKDWSVYZQIQRLH 32.722804010819445 95.0851_526.1;109.1017_446.2;125.0965_379.6 3 19 1299 1299_CNP0119077 0.0005754247169537487 0.3091800094090835 InChI=1S/C20H32O4/c1-13-10-15(21)17-18(2,3)7-5-8-19(17,4)20(13,23)9-6-14-11-16(22)24-12-14/h11,13,15,17,21,23H,5-10,12H2,1-4H3 1592.0;1044.0;1492.0 2 95.0851:[C]([C][C])C([C])([C])[C];109.1017:[C]1[C][C][C]([C])[C][C]1[C];125.0965:[C]([C])[C][C]([C][C]([C])[C])[O] 336.230059504 CNP0255909 C20H32O4 95.0851:[C7H13-2H]+;109.1017:[C8H13]+;125.0965:[C8H14O-H]+ UHFFFAOYSA DCNLUKIGAMIKOK 32.722804010819445 95.0851_526.1;109.1017_446.2;125.0965_379.6 3 19 1299 1299_CNP0255909 0.000766338387331907 0.3082484815955807 InChI=1S/C20H32O4/c1-7-18(4)12-13-16-19(5,10-9-15(21)23-13)14(17(2,3)22)8-11-20(16,6)24-18/h7,13-14,16,22H,1,8-12H2,2-6H3 1156.0;1516.0;1416.0;1392.0 2 81.0702:[C][C][C][C]([C])[C];93.07:[C](=[C])[C]([C])[C][C][C];95.0851:[C](=[C])[C]([C])[C][C][C];125.0965:[C](=[C])C([C])([C])O[C]([C])[C] 336.230059504 CNP0329644 C20H32O4 81.0702:[C6H10-H]+;93.07:[C7H10-H]+;95.0851:[C7H10]+H+;125.0965:[C8H13O]+ UHFFFAOYSA WAAGSYZCCLJVHN 32.624213542017344 81.0702_293.0;93.07_293.0;95.0851_526.1;125.0965_379.6 4 19 1299 1299_CNP0329644 0.000729275050548616 0.2987803553228588 InChI=1S/C20H32O4/c1-12(2)20(24)9-13-14(22)8-16-18(3,11-21)6-5-7-19(16,4)17(13)15(23)10-20/h12,14,16,21-22,24H,5-11H2,1-4H3 1156.0;1044.0;1044.0 2 81.0702:[C]([C])([C])[C]([C])[C];109.1017:[C]1[C][C][C]([C])[C][C]1[C];125.0965:[C]1[C][C][C]([C])[C][C]1[C][O] 336.23005950399994 CNP0175772 C20H32O4 81.0702:[C6H10-H]+;109.1017:[C8H12]+H+;125.0965:[C8H13O]+ UHFFFAOYSA QJBRRHRRFOMXBL 31.62213180664216 81.0702_293.0;109.1017_446.2;125.0965_379.6 3 19 1299 1299_CNP0175772 0.0006314843217384305 0.2953840975440088 InChI=1S/C20H32O4/c1-13(2)15(21)8-9-17(4)12-19-14(3)6-7-16(22)18(19,5)10-11-20(17,23)24-19/h13,16,22-23H,3,6-12H2,1-2,4-5H3 1291.0;1539.0;796.0 2 81.0702:[C][C][C][C]([C])[C];109.1017:[C]([C][C][C]([C])[C])[C][C];125.0965:[C]([C]C([C]([C])[C])=O)[C][C] 336.230059504 CNP0167392 C20H32O4 81.0702:[C6H11-2H]+;109.1017:[C8H14-H]+;125.0965:[C8H14O-H]+ UHFFFAOYSA UPEKYHOVVVPELC 31.262680761020118 81.0702_293.0;109.1017_446.2;125.0965_379.6 3 19 1299 1299_CNP0167392 0.0006035677439692572 0.2953840975440088 InChI=1S/C20H32O4/c1-13(2)15(21)6-9-18(5)12-19-14(3)16(22)7-8-17(19,4)10-11-20(18,23)24-19/h13,16,22-23H,3,6-12H2,1-2,4-5H3 1291.0;1539.0;796.0 2 81.0702:[C][C][C][C]([C])[C];109.1017:[C]([C][C][C]([C])[C])[C][C];125.0965:[C]([C]C([C]([C])[C])=O)[C][C] 336.230059504 CNP0411422 C20H32O4 81.0702:[C6H11-2H]+;109.1017:[C8H14-H]+;125.0965:[C8H14O-H]+ UHFFFAOYSA DQHNNRWINMUZIY 31.262680761020118 81.0702_293.0;109.1017_446.2;125.0965_379.6 3 19 1299 1299_CNP0411422 0.0006101203811893064 0.29394443021994 InChI=1S/C20H32O4/c1-14-11-15(22)16-17(2,12-21)5-4-6-18(16,3)20(14)8-7-19(24-20)9-10-23-13-19/h9-10,14-16,21-22H,4-8,11-13H2,1-3H3 1156.0;1144.0;1044.0 2 81.0702:[C]([C][C])[C]([C])[C];109.1017:[C]1[C][C][C]([C])[C][C]1[C];125.0965:[C]1[C][C][C]([C])[C][C]1[C][O] 336.230059504 CNP0183358 C20H32O4 81.0702:[C6H10-H]+;109.1017:[C8H11+H]+H+;125.0965:[C8H13O]+ UHFFFAOYSA UFGOIVNQFWJKPR 31.110310134677476 81.0702_293.0;109.1017_446.2;125.0965_379.6 3 19 1299 1299_CNP0183358 0.0004935795865940153 0.29394443021994 InChI=1S/C20H32O4/c1-14-11-16(22)17-18(2,13-21)7-4-8-19(17,3)20(14,23)9-5-15-6-10-24-12-15/h6,10,12,14,16-17,21-23H,4-5,7-9,11,13H2,1-3H3 1156.0;1144.0;1044.0 2 81.0702:[C]([C][C])[C]([C])[C];109.1017:[C]1[C][C][C]([C])[C][C]1[C];125.0965:[C]1[C][C][C]([C])[C][C]1[C][O] 336.23005950399994 CNP0236414 C20H32O4 81.0702:[C6H10-H]+;109.1017:[C8H11+H]+H+;125.0965:[C8H13O]+ UHFFFAOYSA NZMHIKFTAXRIDL 31.110310134677476 81.0702_293.0;109.1017_446.2;125.0965_379.6 3 19 1299 1299_CNP0236414 0.0004276173824303866 0.2937304186163392 InChI=1S/C20H32O4/c1-13-6-7-16-19(2,3)8-5-9-20(16,4)18(13)15-10-14(12-21)11-17(22)24-23-15/h12,14-18,22H,1,5-11H2,2-4H3 942.0;1592.0;1044.0 2 89.0597:[C]([C])[C][C]([O])[O];95.0851:[C]([C][C])C([C])([C])[C];109.1017:[C]1[C][C][C]([C])[C][C]1[C] 336.230059504 CNP0314338 C20H32O4 89.0597:[C4H7O2+H]+H+;95.0851:[C7H13-2H]+;109.1017:[C8H13]+ UHFFFAOYSA VUWOGLPICKGRDI 31.087659705970733 89.0597_592.7;95.0851_526.1;109.1017_446.2 3 19 1299 1299_CNP0314338 0.0004951220886811362 0.2931874480417453 InChI=1S/C20H32O4/c1-11-12-5-6-13-19(10-21)8-4-7-18(2,3)14(19)9-15(22)20(13,16(11)23)17(12)24/h11-15,17,21-22,24H,4-10H2,1-3H3 1492.0;1044.0;1044.0 2 81.0702:[C]([C][C][C][C])[C];109.1017:[C]1[C][C][C][C]C1([C])[C];125.0965:[C]1[C][C][C]([C][O])[C][C]1[C] 336.23005950399994 CNP0191507 C20H32O4 81.0702:[C6H10-H]+;109.1017:[C8H12]+H+;125.0965:[C8H13O]+ UHFFFAOYSA SIHFLKYXQVXCGK 31.030193119660595 81.0702_293.0;109.1017_446.2;125.0965_379.6 3 19 1299 1299_CNP0191507 0.000492879473687626 0.2837309671722187 InChI=1S/C20H32O4/c1-12(2)9-17(22)24-15-10-14(5)11-16(21)19(6)7-8-20(23,13(3)4)18(15)19/h11-13,15,18,23H,7-10H2,1-6H3 1156.0;908.0;1044.0 2 81.0702:[C]([C])[C][C]([C])[C];89.0597:[C]([C])[C]C(=O)[O];125.0965:[C]1[C][C]([C])[C]C1([C][C])[O] 336.230059504 CNP0168488 C20H32O4 81.0702:[C6H10-H]+;89.0597:[C4H6O2+2H]+H+;125.0965:[C8H13O]+ UHFFFAOYSA GAXAXYHMNNUEMY 30.02934390331896 81.0702_293.0;89.0597_592.7;125.0965_379.6 3 19 1299 1299_CNP0168488 0.0007834167209065434 0.2837309671722187 InChI=1S/C20H32O4/c1-7-14(5)18(22)24-15-10-13(4)11-16(21)19(6)8-9-20(23,12(2)3)17(15)19/h11-12,14-15,17,23H,7-10H2,1-6H3 1156.0;908.0;1044.0 2 81.0702:[C]([C])[C][C]([C])[C];89.0597:[C]([C])([C])C(=O)[O];125.0965:[C]1[C][C]([C])[C]C1([C][C])[O] 336.230059504 CNP0238739 C20H32O4 81.0702:[C6H10-H]+;89.0597:[C4H6O2+2H]+H+;125.0965:[C8H13O]+ UHFFFAOYSA MUWVOJFQSLOCKT 30.02934390331896 81.0702_293.0;89.0597_592.7;125.0965_379.6 3 19 1299 1299_CNP0238739 0.0007834167209065434 0.2810260573755452 InChI=1S/C20H32O4/c1-10-12-5-6-13-19(4)9-11(21)8-18(2,3)14(19)7-15(22)20(13,16(10)23)17(12)24/h10-15,17,21-22,24H,5-9H2,1-4H3 1156.0;1492.0;1044.0 2 81.0702:[C]([C][C]([C])[C])[C];109.1017:C([C])([C])([C])[C][C]([C])[C];125.0965:[C]1([C][C]([C])[C][C]([C])[C]1)[O] 336.23005950399994 CNP0056598 C20H32O4 81.0702:[C6H10-H]+;109.1017:[C8H14-H]+;125.0965:[C8H13O]+ UHFFFAOYSA WIGBRVUOWQUTIV 29.74306332097257 81.0702_293.0;109.1017_446.2;125.0965_379.6 3 19 1299 1299_CNP0056598 0.0004960091880531022 0.2810260573755452 InChI=1S/C20H32O4/c1-10-12-5-6-14-19(4)8-11(21)7-18(2,3)15(19)13(22)9-20(14,16(10)23)17(12)24/h11-17,21-24H,1,5-9H2,2-4H3 1156.0;1492.0;1044.0 2 81.0702:[C]([C][C]([C])[C])[C];109.1017:C([C])([C])([C])[C][C]([C])[C];125.0965:[C]1([C][C]([C])[C][C]([C])[C]1)[O] 336.23005950399994 CNP0158100 C20H32O4 81.0702:[C6H10-H]+;109.1017:[C8H14-H]+;125.0965:[C8H13O]+ UHFFFAOYSA VQLSPQNMGDNEMF 29.74306332097257 81.0702_293.0;109.1017_446.2;125.0965_379.6 3 19 1299 1299_CNP0158100 0.0005052730099039517 0.2748757818217919 InChI=1S/C20H32O4/c1-13-14(21)10-15-17(2,3)6-5-7-18(15,4)20(13)9-8-19(24-20)11-16(22)23-12-19/h13,15-16,22H,5-12H2,1-4H3 1592.0;1044.0;1392.0 2 81.0702:[C]([C])C([C])([C])[C];109.1017:[C]1[C][C][C]([C])[C][C]1[C];125.0965:[C]([C])C([C][C][C]([C])[C])=O 336.230059504 CNP0166958 C20H32O4 81.0702:[C6H11-2H]+;109.1017:[C8H13]+;125.0965:[C8H13O]+ UHFFFAOYSA GJCMFIRSMWNKEA 29.092134232954724 81.0702_293.0;109.1017_446.2;125.0965_379.6 3 19 1299 1299_CNP0166958 0.0005352572745477132 0.2734540524020643 InChI=1S/C20H32O4/c1-11(2)20(24)10-12-13(8-17(20)23)19(5)7-6-16(22)18(3,4)15(19)9-14(12)21/h10-11,13,15-17,22-24H,6-9H2,1-5H3 1156.0;1144.0;1044.0 2 81.0702:[C][C][C][C]([C])[C];89.0597:[C]([C])[C]([C][O])[O];125.0965:[C]1[C][C]([C]([C])[C][C]1[C])[O] 336.230059504 CNP0078610 C20H32O4 81.0702:[C6H10-H]+;89.0597:[C4H7O2+H]+H+;125.0965:[C8H13O]+ UHFFFAOYSA NHJLCDALTNPYBE 28.941662107518543 81.0702_293.0;89.0597_592.7;125.0965_379.6 3 19 1299 1299_CNP0078610 0.0006096419444478548 0.2693160911560785 InChI=1S/C20H32O4/c1-11-13-4-5-15-19(3)9-12(22)8-18(2,10-21)14(19)6-7-20(15,16(11)23)17(13)24/h12-17,21-24H,1,4-10H2,2-3H3 1392.0;1144.0;1044.0 2 81.0702:[C]([C][C][C]=[C])[C];89.0597:[C]([C][C][C][O])[O];125.0965:[C]1([C][C]([C])[C][C]([C])[C]1)[O] 336.23005950399994 CNP0405797 C20H32O4 81.0702:[C6H8]+H+;89.0597:[C4H7O2+H]+H+;125.0965:[C8H12O]+H+ UHFFFAOYSA CUGVUJOOXAEVRT 28.503711105720104 81.0702_293.0;89.0597_592.7;125.0965_379.6 3 19 1299 1299_CNP0405797 0.0004977453477992829 0.2670055656157984 InChI=1S/C20H32O4/c1-10-11-5-6-12-19(4)8-7-14(21)18(2,3)13(19)9-15(22)20(12,16(10)23)17(11)24/h10-15,17,21-22,24H,5-9H2,1-4H3 1156.0;1492.0;1044.0 2 81.0702:[C][C][C][C]([C])[C];95.0851:[C]([C])[C][C]([C])[C][C];125.0965:[C]1[C][C]([C]([C])[C][C]1[C])[O] 336.23005950399994 CNP0124826 C20H32O4 81.0702:[C6H10-H]+;95.0851:[C7H12-H]+;125.0965:[C8H13O]+ UHFFFAOYSA DGJOOPBLQWTUNK 28.25917112216463 81.0702_293.0;95.0851_526.1;125.0965_379.6 3 19 1299 1299_CNP0124826 0.00048785490482209265 0.2670055656157984 InChI=1S/C20H32O4/c1-12(2)20(24)9-8-17(3)11-14-18(4,23)7-6-15(21)19(14,5)16(22)10-13(17)20/h6-7,12-15,21,23-24H,8-11H2,1-5H3 1156.0;1492.0;1044.0 2 81.0702:[C]([C])[C][C]([C])[C];95.0851:[C][C]C([C])([C])[C][C];125.0965:[C]1[C][C]([C])[C]C1([C][C])[O] 336.230059504 CNP0281766 C20H32O4 81.0702:[C6H10-H]+;95.0851:[C7H12-H]+;125.0965:[C8H13O]+ UHFFFAOYSA GSRGIDTZMFYSKP 28.25917112216463 81.0702_293.0;95.0851_526.1;125.0965_379.6 3 19 1299 1299_CNP0281766 0.0006675209115580374 0.2669441894578431 InChI=1S/C20H32O4/c1-13-15(21)16(22)17-18(2,3)8-5-9-19(17,4)20(13,23)10-6-14-7-11-24-12-14/h7,11-13,15-17,21-23H,5-6,8-10H2,1-4H3 1934.0;696.0;1044.0 2 81.0702:[C][C]c([c][c])[c];89.0597:[C]([C])[C]([C][O])[O];109.1017:[C]1[C][C][C]([C])[C][C]1[C] 336.230059504 CNP0150303 C20H32O4 81.0702:[C6H7+H]+H+;89.0597:[C4H8O2]+H+;109.1017:[C8H13]+ UHFFFAOYSA NFEYELMBFDLTKE 28.252675230041632 81.0702_293.0;89.0597_592.7;109.1017_446.2 3 19 1299 1299_CNP0150303 0.00041790166922801354 0.2661825988535222 InChI=1S/C20H32O4/c1-10(2)12-8-13-16(4)9-19(22)17(12,5)20(13,23)15(24-19)14-11(3)6-7-18(14,16)21/h10-15,21-23H,6-9H2,1-5H3 1056.0;1492.0;1392.0 2 81.0702:[C]1[C][C]([C])[C][C]1;109.1017:[C]([C])([C])[C][C][C][C][C];125.0965:[C]([C])([C])[C]C([C])([C][C])[O] 336.23005950399994 CNP0334007 C20H32O4 81.0702:[C6H8]+H+;109.1017:[C8H14-H]+;125.0965:[C8H13O]+ UHFFFAOYSA YDKWKCQTFWTPEG 28.17207047124981 81.0702_293.0;109.1017_446.2;125.0965_379.6 3 19 1299 1299_CNP0334007 0.0004899807086647274 0.2658023204138325 InChI=1S/C20H32O4/c1-12(2)15(22)7-6-14-13(11-21)10-16(23)18-19(3,4)17(24)8-9-20(14,18)5/h10-12,14,16-18,23-24H,6-9H2,1-5H3 1156.0;1539.0;1044.0 2 81.0702:[C][C][C][C]([C])[C];95.0851:[C]([C][C])[C][C]([C])[C];125.0965:[C]1[C][C]([C]([C])[C][C]1[C])[O] 336.230059504 CNP0155986 C20H32O4 81.0702:[C6H10-H]+;95.0851:[C7H12-H]+;125.0965:[C8H13O]+ UHFFFAOYSA GZAWIMMRLPNFME 28.13182279522674 81.0702_293.0;95.0851_526.1;125.0965_379.6 3 19 1299 1299_CNP0155986 0.0006692870664150414 0.2604633760555659 InChI=1S/C20H32O4/c1-17(2,22)13-10-14(21)18(3)11-16-20(5,24-16)9-7-15-19(4,23-15)8-6-12(13)18/h10,12,14-16,21-22H,6-9,11H2,1-5H3 1516.0;1516.0;1044.0 2 81.0702:[C][C][C][C]([C])[C];95.0851:[C]([C])[C]([C])[C][C][C];125.0965:[C][C][C]C(=[C])C([C])([C])[O] 336.23005950399994 CNP0263718 C20H32O4 81.0702:[C6H10-H]+;95.0851:[C7H12-H]+;125.0965:[C8H13O]+ UHFFFAOYSA DWWWEHGHMIJMAX 27.56676288014966 81.0702_293.0;95.0851_526.1;125.0965_379.6 3 19 1299 1299_CNP0263718 0.0007212917572030393 0.2569616349549334 InChI=1S/C20H32O4/c1-13(2)9-16(22)24-15-7-8-17(3,4)19(6)18(15,5)10-14(11-21)20(19)12-23-20/h9,14-15,21H,7-8,10-12H2,1-6H3 1256.0;1592.0;1144.0 2 81.0702:[C]([C][C])[C]([C])[C];95.0851:[C]([C])C([C])([C])[C][C];125.0965:[C]1[C][C]([C])[C]([C])C21[C]O2 336.230059504 CNP0217309 C20H32O4 81.0702:[C6H11-2H]+;95.0851:[C7H13-2H]+;125.0965:[C8H11O+H]+H+ UHFFFAOYSA SKEVLCWFNQWZAL 27.19614775547963 81.0702_293.0;95.0851_526.1;125.0965_379.6 3 19 1299 1299_CNP0217309 0.0006248812066854201 0.2567490726771971 InChI=1S/C20H32O4/c1-7-11(2)15-14(23)17-19(5,24-15)10-12(21)16-18(3,4)9-8-13(22)20(16,17)6/h7,12,14-17,21,23H,8-10H2,1-6H3 1168.0;1504.0;1144.0 2 81.0702:[C]([C])=C([C])[C][C];89.0597:[C]([C][C]([C])[O])[O];125.0965:[C]1[C]C([C]([C])[C][C]1[C])=O 336.230059504 CNP0115951 C20H32O4 81.0702:[C6H7+H]+H+;89.0597:[C4H7O2+H]+H+;125.0965:[C8H11O+H]+H+ UHFFFAOYSA SORDASWZVRTIAH 27.173650719633898 81.0702_293.0;89.0597_592.7;125.0965_379.6 3 19 1299 1299_CNP0115951 0.0006641900176609318 0.2547358551593035 InChI=1S/C20H32O4/c1-12(17(22)23)6-5-7-16-18(3,4)14-10-20(24)13(2)8-9-19(16,20)11-15(14)21/h6,13-16,21,24H,5,7-11H2,1-4H3,(H,22,23) 1044.0;1408.0;1392.0 2 81.0702:[C]([C][C][C])=[C][C];95.0851:[C][C][C][C][C]([C])[C];125.0965:[C]([C])([C])C([C])([C]([C])[C])[O] 336.23005950399994 CNP0311800 C20H32O4 81.0702:[C6H9]+;95.0851:[C7H12-H]+;125.0965:[C8H13O]+ UHFFFAOYSA GVYCOYMDYTZEKG 26.96057704001571 81.0702_293.0;95.0851_526.1;125.0965_379.6 3 19 1299 1299_CNP0311800 0.000639171599433538 0.2529460940687559 InChI=1S/C20H32O4/c1-7-11(2)16-15(21)14-12(3)20(23)9-8-18(4,5)17(22)13(20)10-19(14,6)24-16/h7,12-16,21,23H,8-10H2,1-6H3 1068.0;1520.0;1256.0 2 81.0702:[C]([C])=C([C])[C][C];89.0597:[C]([C])[C]([C][O])[O];125.0965:[C]1[C]C([C])([C])C([C][C]1)=O 336.230059504 CNP0148604 C20H32O4 81.0702:[C6H8]+H+;89.0597:[C4H6O2+2H]+H+;125.0965:[C8H10O+2H]+H+ UHFFFAOYSA GFMHYEGRVRYDTR 26.771153404561037 81.0702_293.0;89.0597_592.7;125.0965_379.6 3 19 1299 1299_CNP0148604 0.0006938438312404696 0.2475348721016634 InChI=1S/C20H32O4/c1-17(11-21)14-5-4-12-16(23)13-10-20(12,9-8-19(13,3)24)18(14,2)7-6-15(17)22/h4,13-16,21-24H,5-11H2,1-3H3 696.0;1044.0 2 89.0597:[C]([C])([C][O])[C][O];125.0965:[C]1[C][C]([C]([C])[C][C]1[C])[O] 336.23005950399994 CNP0139728 C20H32O4 89.0597:[C4H8O2]+H+;125.0965:[C8H12O]+H+ UHFFFAOYSA GHVFAOYRFNOZIJ 26.198443816296795 89.0597_592.7;125.0965_379.6 2 19 1299 1299_CNP0139728 0.0005367938705786955 0.2474883353072577 InChI=1S/C20H32O4/c1-13(12-17(21)22)6-8-15-14(18(23)24)7-9-16-19(2,3)10-5-11-20(15,16)4/h12,14-16H,5-11H2,1-4H3,(H,21,22)(H,23,24) 1044.0;1592.0;1044.0 2 81.0702:[C]([C]C([C])=[C])[C];95.0851:[C]([C][C])C([C])([C])[C];109.1017:[C]1[C][C][C]([C])[C][C]1[C] 336.230059504 CNP0154942 C20H32O4 81.0702:[C6H8]+H+;95.0851:[C7H13-2H]+;109.1017:[C8H13]+ UHFFFAOYSA FHJAUHMFXISXSW 26.193518483622352 81.0702_293.0;95.0851_526.1;109.1017_446.2 3 19 1299 1299_CNP0154942 0.0007843739641922793 0.2468949486389564 InChI=1S/C20H32O4/c1-5-6-7-8-9-10-18(24-16(2)21)13-11-17-12-14-19(22-3)20(15-17)23-4/h12,14-15,18H,5-11,13H2,1-4H3 1672.0;896.0;1772.0 2 81.0702:[C][C]c([c][c])[c];89.0597:C([C])(=O)O[C][C];125.0965:[C][C]c([c][c])[c][c]O[C] 336.230059504 CNP0419387 C20H32O4 81.0702:[C6H7+H]+H+;89.0597:[C4H6O2+2H]+H+;125.0965:[C8H10O+2H]+H+ UHFFFAOYSA OACKVJRKELQQBU 26.130715989740004 81.0702_293.0;89.0597_592.7;125.0965_379.6 3 19 1299 1299_CNP0419387 0.0004387221042604237 0.245019129732112 InChI=1S/C20H32O4/c1-7-12(2)15-14(22)16-18(5,24-15)10-11-20(23)17(3,4)9-8-13(21)19(16,20)6/h7,14-16,22-23H,8-11H2,1-6H3 1168.0;1520.0;1392.0 2 81.0702:[C]([C])=C([C])[C][C];89.0597:[C]([C])[C]([C][O])[O];125.0965:[C]([C])=C([C])[C]O[C]([C])[C] 336.230059504 CNP0308474 C20H32O4 81.0702:[C6H7+H]+H+;89.0597:[C4H6O2+2H]+H+;125.0965:[C8H13O]+ UHFFFAOYSA WHAGUQAWPZMLNV 25.932184219960405 81.0702_293.0;89.0597_592.7;125.0965_379.6 3 19 1299 1299_CNP0308474 0.0006975960712594418 0.2429973909294047 InChI=1S/C20H32O4/c1-12(2)15-6-7-18(4)8-9-20(24-18)13(3)10-14(22-20)11-19(5)17(23-19)16(15)21/h12-15,17H,6-11H2,1-5H3 1516.0;1516.0;1404.0 2 81.0702:[C]([C])[C][C]([C])[C];95.0851:[C]([C])[C][C][C][C][C];125.0965:[C]([C])[C]([C])OC([C])([C])[C] 336.230059504 CNP0266181 C20H32O4 81.0702:[C6H10-H]+;95.0851:[C7H12-H]+;125.0965:[C8H13O]+ UHFFFAOYSA SNAPTEKGOSBDRH 25.71820866983185 81.0702_293.0;95.0851_526.1;125.0965_379.6 3 19 1299 1299_CNP0266181 0.000577458588915641 0.2318238953959315 InChI=1S/C20H32O4/c1-13-10-14(21)16-17(2,3)6-5-7-18(16,4)20(13)9-8-19(24-20)11-15(22)23-12-19/h13-14,16,21H,5-12H2,1-4H3 1044.0;1404.0 2 109.1017:[C]1[C][C][C]([C])[C][C]1[C];125.0965:[C]1([C])[C][C]([C][C]([C])[C]1)[O] 336.230059504 CNP0124279 C20H32O4 109.1017:[C8H13]+;125.0965:[C8H12O]+H+ UHFFFAOYSA LANSFGIUBQOYBY 24.535635109670533 109.1017_446.2;125.0965_379.6 2 19 1299 1299_CNP0124279 0.0005984093349841489 0.2318238953959315 InChI=1S/C20H32O4/c1-13-12-14(21)15-17(2,3)6-5-7-18(15,4)20(13)9-8-19(24-20)10-11-23-16(19)22/h13-15,21H,5-12H2,1-4H3 1044.0;1404.0 2 109.1017:[C]1[C][C][C]([C])[C][C]1[C];125.0965:[C]1([C])[C][C]([C][C]([C])[C]1)[O] 336.230059504 CNP0127018 C20H32O4 109.1017:[C8H13]+;125.0965:[C8H12O]+H+ UHFFFAOYSA SBRGSUSBLCYTMS 24.535635109670533 109.1017_446.2;125.0965_379.6 2 19 1299 1299_CNP0127018 0.000598791551897834 0.2313572139478545 InChI=1S/C20H32O4/c1-13-12-15(23-14(2)21)17-18(3,4)9-7-10-19(17,5)20(13)11-6-8-16(22)24-20/h13,15,17H,6-12H2,1-5H3 1044.0;1416.0 2 109.1017:[C]1[C][C][C]([C])[C][C]1[C];125.0965:[C]([C][C][C][C]([C])[C])[C]=O 336.230059504 CNP0139990 C20H32O4 109.1017:[C8H13]+;125.0965:[C8H12O]+H+ UHFFFAOYSA KIGLIKYNKWYLIT 24.486242765094 109.1017_446.2;125.0965_379.6 2 19 1299 1299_CNP0139990 0.0009922470358192281 0.2286176319204084 InChI=1S/C20H32O4/c1-7-14(4)17(22)24-19(6)10-11-20(23)15(13(2)3)8-9-18(20,5)12-16(19)21/h7,13,15,23H,8-12H2,1-6H3 1592.0;1044.0 2 109.1017:[C]([C][C][C]([C])[C])[C][C];125.0965:[C]1[C][C]([C][C])[C]([C]1[C])[O] 336.230059504 CNP0132371 C20H32O4 109.1017:[C8H15-2H]+;125.0965:[C8H13O]+ UHFFFAOYSA BVJPUZCDZDGQEQ 24.196292564474568 109.1017_446.2;125.0965_379.6 2 19 1299 1299_CNP0132371 0.0007131127559189034 0.186287690790244 InChI=1S/C20H32O4/c1-13(12-18(23)24-5)6-7-14-15(21)8-9-16-19(2,3)17(22)10-11-20(14,16)4/h12,14,16-17,22H,6-11H2,1-5H3 1044.0;1044.0 2 81.0702:[C]([C]C([C])=[C])[C];125.0965:[C]1[C][C]([C]([C])[C][C]1[C])[O] 336.230059504 CNP0208542 C20H32O4 81.0702:[C6H9]+;125.0965:[C8H13O]+ UHFFFAOYSA JALUKZVNCFBPCF 19.716202244148704 81.0702_293.0;125.0965_379.6 2 19 1299 1299_CNP0208542 0.0006695444677967034 0.186287690790244 InChI=1S/C20H32O4/c1-13(11-18(23)24)5-7-15-14(12-21)6-8-16-19(2,3)17(22)9-10-20(15,16)4/h11-12,14-17,22H,5-10H2,1-4H3,(H,23,24) 1044.0;1044.0 2 81.0702:[C]([C]C([C])=[C])[C];125.0965:[C]([C][C][C]=O)[C][C]([C])[C] 336.23005950399994 CNP0274417 C20H32O4 81.0702:[C6H8]+H+;125.0965:[C8H13O]+ UHFFFAOYSA UPMMAPPZJDCFOS 19.716202244148704 81.0702_293.0;125.0965_379.6 2 19 1299 1299_CNP0274417 0.000728145539277924 0.1838596140159665 InChI=1S/C20H32O4/c1-12-14(6-5-13-10-24-11-16(13)22)20(4)8-7-18(23)19(2,3)17(20)9-15(12)21/h5,14-18,21-23H,1,6-11H2,2-4H3 1156.0;1044.0 2 81.0702:[C][C][C][C]([C])[C];125.0965:[C]1[C][C]([C]([C])[C][C]1[C])[O] 336.23005950399994 CNP0131068 C20H32O4 81.0702:[C6H10-H]+;125.0965:[C8H13O]+ UHFFFAOYSA PQJNKPQZAXZXLP 19.4592209452615 81.0702_293.0;125.0965_379.6 2 19 1299 1299_CNP0131068 0.0004967684644027296 0.1838596140159665 InChI=1S/C20H32O4/c1-7-14(5)18(22)24-15-10-13(4)11-16(21)19(6)8-9-20(23,12(2)3)17(15)19/h7,11-12,15-17,21,23H,8-10H2,1-6H3 1156.0;1044.0 2 81.0702:[C]([C])[C][C]([C])[C];125.0965:[C]1[C][C]([C])[C]C1([C][C])[O] 336.230059504 CNP0330911 C20H32O4 81.0702:[C6H10-H]+;125.0965:[C8H13O]+ UHFFFAOYSA LCQYRJDHQQVMDZ 19.4592209452615 81.0702_293.0;125.0965_379.6 2 19 1299 1299_CNP0330911 0.000684557584755972 1.0 InChI=1S/C18H32O3/c1-3-4-8-17(15-20-2)13-14-21-18(19)12-11-16-9-6-5-7-10-16/h5-6,16-17H,3-4,7-15H2,1-2H3 1103.0;348.0;1044.0;348.0;448.0;696.0;348.0;448.0;1256.0;348.0;796.0;1303.0 2 57.0697:[C]([C])[C][C];81.0697:[C]1=[C][C][C][C][C]1;83.0865:[C]1=[C][C][C][C][C]1;87.0437:[C]([C])OC([C])=O;95.0854:[C]1=[C][C][C][C]([C]1)[C];97.1009:[C]1=[C][C][C][C]([C]1)[C];107.0494:[C](=[C])[C][C][C][C][C]=O;109.1011:[C]1=[C][C][C][C]([C]1)[C][C];113.0969:[C]([C])[C][C]([C])[C]O[C];119.0846:[C]1=[C][C][C][C]([C]1)[C][C][C];121.1002:[C]1=[C][C][C][C]([C]1)[C][C][C];127.0754:[C]([C])[C][C][C]C(=O)O[C] 296.235144884 CNP0427412 C18H32O3 57.0697:[C4H9]+;81.0697:[C6H9]+;83.0865:[C6H9+H]+H+;87.0437:[C4H6O2]+H+;95.0854:[C7H11]+;97.1009:[C7H11+H]+H+;107.0494:[C7H9O-2H]+;109.1011:[C8H13]+;113.0969:[C7H14O-H]+;119.0846:[C9H13-2H]+;121.1002:[C9H13]+;127.0754:[C7H11O2]+ UHFFFAOYSA BEBQWZBODPCAIK 110.52775611062678 57.0697_181.4;81.0697_147.2;83.0865_136.7;87.0437_173.5;95.0854_289.2;97.1009_186.7;107.0494_197.2;109.1011_173.5;113.0969_120.9;119.0846_149.9;121.1002_131.4;127.0754_105.2 12 27 1259 1259_CNP0427412 1.0 0.9530197977258748 InChI=1S/C18H32O3/c1-2-3-10-14-17-16(19)13-11-8-6-4-5-7-9-12-15-18(20)21-17/h8,11,16-17,19H,2-7,9-10,12-15H2,1H3 1056.0;348.0;796.0;796.0;696.0;708.0;1244.0;796.0;696.0;796.0;696.0;1256.0 2 57.0697:[C]([C])[C][C];81.0697:[C][C][C][C]=[C][C];83.0865:[C][C][C][C]=[C][C];87.0437:[C]([C])[C]C(=O)[O];95.0854:[C]([C][C][C]=[C][C])[C];97.1009:[C]([C][C][C]=[C][C])[C];109.1011:[C]([C][C][C]=[C][C])[C][C];113.0969:[C][C][C][C]=[C][C][C][O];119.0846:[C]([C][C][C]=[C][C][C])[C][C];121.1002:[C]([C][C][C]=[C][C][C])[C][C];127.0754:[C]([C])[C][C][C][C]O[C]=O;167.0705:[C]([C])[C][C]([C]([C][C]=[C])[O])O[C]=O 296.235144884 CNP0184215 C18H32O3 57.0697:[C4H9]+;81.0697:[C6H10-H]+;83.0865:[C6H10]+H+;87.0437:[C4H6O2]+H+;95.0854:[C7H12-H]+;97.1009:[C7H12]+H+;109.1011:[C8H14-H]+;113.0969:[C7H12O]+H+;119.0846:[C9H13-2H]+;121.1002:[C9H13]+;127.0754:[C7H12O2-H]+;167.0705:[C9H13O3-2H]+ UHFFFAOYSA KFOLVZRHOIUOCW 105.33513977164436 57.0697_181.4;81.0697_147.2;83.0865_136.7;87.0437_173.5;95.0854_289.2;97.1009_186.7;109.1011_173.5;113.0969_120.9;119.0846_149.9;121.1002_131.4;127.0754_105.2;167.0705_157.7 12 27 1259 1259_CNP0184215 0.005325395653789763 0.9327982733194756 InChI=1S/C18H32O3/c1-3-5-7-8-9-10-11-12-13-14-17(19)16-21-18(20)15-6-4-2/h10-11,13-14,17,19H,3-9,12,15-16H2,1-2H3 796.0;348.0;708.0;696.0;696.0;696.0;796.0;696.0;696.0;696.0;896.0 2 57.0697:[C]([C])[C][C];81.0697:[C]([C])=[C][C][C]=[C];83.0865:[C]([C])[C][C][C]=[C];87.0437:[C]([C])C(=O)O[C];95.0854:[C]([C])[C]=[C][C][C]=[C];97.1009:[C]([C])[C][C][C][C]=[C];109.1011:[C]([C])[C][C]=[C][C][C]=[C];113.0969:[C]([C])=[C][C][C]=[C][C][O];121.1002:[C]([C])[C][C][C]=[C][C][C]=[C];127.0754:[C](=[C])[C][C]=[C][C]([C][O])[O];167.0705:[C]([C])=[C][C][C]=[C][C]([C]O[C]=O)[O] 296.235144884 CNP0238335 C18H32O3 57.0697:[C4H9]+;81.0697:[C6H8]+H+;83.0865:[C6H10]+H+;87.0437:[C4H6O2]+H+;95.0854:[C7H10]+H+;97.1009:[C7H12]+H+;109.1011:[C8H12]+H+;113.0969:[C7H10O+2H]+H+;121.1002:[C9H14-H]+;127.0754:[C7H10O2]+H+;167.0705:[C9H12O3-H]+ UHFFFAOYSA ZCHJDPZFFPJKEN 103.10010005386876 57.0697_181.4;81.0697_147.2;83.0865_136.7;87.0437_173.5;95.0854_289.2;97.1009_186.7;109.1011_173.5;113.0969_120.9;121.1002_131.4;127.0754_105.2;167.0705_157.7 11 27 1259 1259_CNP0238335 0.005116920603764889 0.9069496117750072 InChI=1S/C18H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17(19)16-18(20)21/h12-15,17,19H,2-11,16H2,1H3,(H,20,21) 796.0;348.0;1191.0;696.0;696.0;1172.0;696.0;696.0;896.0;696.0;896.0;908.0 2 57.0697:[C]([C])[C][C];81.0697:[C]([C])[C]=[C][C]=[C];83.0865:[C]([C])[C][C][C]=[C];87.0437:[C]([C])[C]C(=O)[O];95.0854:[C]([C])[C][C]=[C][C]=[C];97.1009:[C]([C])[C][C][C][C]=[C];107.0494:[C]([C])=[C][C]=[C][C]([C])[O];109.1011:[C]([C])[C][C][C]=[C][C]=[C];113.0969:[C]([C])[C]=[C][C]=[C][C][O];121.0298:[C](=[C])[C]=[C][C][C]C(=O)[O];121.1002:[C]([C])[C][C][C][C]=[C][C]=[C];127.0754:[C](=[C])[C]=[C][C]([C][C][O])[O] 296.235144884 CNP0157086 C18H32O3 57.0697:[C4H9]+;81.0697:[C6H8]+H+;83.0865:[C6H10]+H+;87.0437:[C4H4O2+2H]+H+;95.0854:[C7H10]+H+;97.1009:[C7H12]+H+;107.0494:[C7H9O-2H]+;109.1011:[C8H12]+H+;113.0969:[C7H10O+2H]+H+;121.0298:[C7H7O2-2H]+;121.1002:[C9H14-H]+;127.0754:[C7H9O2+H]+H+ UHFFFAOYSA RMGWMIWPOTZVQN 100.24310549489564 57.0697_181.4;81.0697_147.2;83.0865_136.7;87.0437_173.5;95.0854_289.2;97.1009_186.7;107.0494_197.2;109.1011_173.5;113.0969_120.9;121.0298_184.0;121.1002_131.4;127.0754_105.2 12 27 1259 1259_CNP0157086 0.0049701610859795445 0.880464807766075 InChI=1S/C18H32O3/c1-2-3-4-5-8-11-14-17(19)15-12-9-6-7-10-13-16-18(20)21/h3-4,8,11,17,19H,2,5-7,9-10,12-16H2,1H3,(H,20,21) 708.0;448.0;696.0;612.0;348.0;348.0;448.0;348.0;696.0;808.0 2 57.0697:[C]([C])[C]=[C];81.0697:[C]([C])=[C][C][C]=[C];83.0865:[C]([C])[C]=[C][C][C];87.0437:[C]([C])[C]C(=O)[O];95.0854:[C]([C])[C]=[C][C][C]=[C];97.1009:[C]([C])[C]=[C][C][C]=[C];109.1011:[C]([C])[C]=[C][C][C]=[C][C];113.0969:[C]([C])=[C][C][C]([C][C])[O];119.0846:[C]([C])[C]=[C][C][C]=[C][C][C];121.1002:[C]([C])[C]=[C][C][C]=[C][C][C] 296.235144884 CNP0110816 C18H32O3 57.0697:[C4H7+H]+H+;81.0697:[C6H8]+H+;83.0865:[C6H10]+H+;87.0437:[C4H7O2]+;95.0854:[C7H11]+;97.1009:[C7H11+H]+H+;109.1011:[C8H13]+;113.0969:[C7H12O]+H+;119.0846:[C9H12-H]+;121.1002:[C9H12]+H+ UHFFFAOYSA WPPBDPYWQAWPCV 97.31579953675865 57.0697_181.4;81.0697_147.2;83.0865_136.7;87.0437_173.5;95.0854_289.2;97.1009_186.7;109.1011_173.5;113.0969_120.9;119.0846_149.9;121.1002_131.4 10 27 1259 1259_CNP0110816 0.005080907804259341 0.8353581722544013 InChI=1S/C18H32O3/c1-2-3-4-5-6-7-8-9-11-16(19)14-15-17-12-10-13-18(20)21-17/h9,11,16-17,19H,2-8,10,12-15H2,1H3 348.0;348.0;796.0;696.0;708.0;1244.0;796.0;696.0;796.0;696.0 2 57.0697:[C]([C])[C][C];81.0697:[C]([C])[C][C][C]=[C];83.0865:[C]([C])[C][C][C]=[C];87.0437:[C][C][C]C(=O)[O];95.0854:[C]([C])[C][C][C][C]=[C];97.1009:[C]([C])[C][C][C][C]=[C];109.1011:[C]([C])[C][C][C][C][C]=[C];113.0969:[C]([C])[C][C][C]=[C][C][O];127.0754:[C]1[C][C]C(=O)O[C]1[C][C];167.0705:[C]([C])[C]=[C][C]([C][C][C]O[C]=O)[O] 296.235144884 CNP0264811 C18H32O3 57.0697:[C4H9]+;81.0697:[C6H10-H]+;83.0865:[C6H10]+H+;87.0437:[C4H6O2]+H+;95.0854:[C7H12-H]+;97.1009:[C7H12]+H+;109.1011:[C8H14-H]+;113.0969:[C7H12O]+H+;127.0754:[C7H11O2]+;167.0705:[C9H13O3-2H]+ UHFFFAOYSA NKPIBBODUUDLIE 92.33026432795344 57.0697_181.4;81.0697_147.2;83.0865_136.7;87.0437_173.5;95.0854_289.2;97.1009_186.7;109.1011_173.5;113.0969_120.9;127.0754_105.2;167.0705_157.7 10 27 1259 1259_CNP0264811 0.005012822399208244 0.8268988747146265 InChI=1S/C18H32O3/c1-6-9-10-14(7-2)12-18(4)13-15(8-3)16(21-18)11-17(19)20-5/h11,14-15H,6-10,12-13H2,1-5H3 348.0;708.0;1056.0;796.0;796.0;1651.0;1256.0;796.0;1168.0;1256.0;1056.0 2 57.0697:[C]([C])[C][C];81.0697:[C]([C])[C]([C])[C]=[C];83.0865:[C]([C])[C][C][C][C];87.0437:[C](=[C][C]O[C])[O];95.0854:[C]([C])[C]([C])[C][C][C];97.1009:[C]([C])[C]([C][C][C])[C];107.0494:[C]([C])[C]([C])[C]=[C][C]=O;109.1011:[C]([C])[C]([C][C])[C][C][C];113.0969:[C]([C])[C]([C])[C][C]([C])[O];127.0754:[C]([C])[C][C]=[C]C(=O)O[C];167.0705:[C]1([C])[C][C]([C])OC1=[C]C(=O)O[C] 296.235144884 CNP0305510 C18H32O3 57.0697:[C4H9]+;81.0697:[C6H9]+;83.0865:[C6H12-H]+;87.0437:[C4H4O2+2H]+H+;95.0854:[C7H13-2H]+;97.1009:[C7H14-H]+;107.0494:[C7H8O-H]+;109.1011:[C8H15-2H]+;113.0969:[C7H13O]+;127.0754:[C7H10O2]+H+;167.0705:[C9H12O3-H]+ UHFFFAOYSA NIWUPBNMEUWSLD 91.39527715260998 57.0697_181.4;81.0697_147.2;83.0865_136.7;87.0437_173.5;95.0854_289.2;97.1009_186.7;107.0494_197.2;109.1011_173.5;113.0969_120.9;127.0754_105.2;167.0705_157.7 11 27 1259 1259_CNP0305510 0.004800839540431978 0.8059762321291182 InChI=1S/C18H32O3/c1-3-5-6-7-8-11-14-17(19)15-12-9-10-13-16-18(20)21-4-2/h11,14H,3-10,12-13,15-16H2,1-2H3 1291.0;348.0;796.0;796.0;696.0;348.0;1172.0;796.0;696.0;696.0 2 57.0697:[C]([C])[C][C];81.0697:[C]([C])[C][C][C]=[C];83.0865:[C]([C])[C][C][C]=[C];87.0437:[C]([C])OC([C])=O;95.0854:[C]([C])[C][C][C][C]=[C];97.1009:[C]([C])[C][C][C][C]=[C];113.0969:[C]([C][C][C][C]=O)[C][C];121.1002:[C]([C])[C][C][C][C][C]=[C][C];127.0754:[C]([C][C])[C][C]C(=O)O[C];167.0705:[C]([C][C][C]C([C])=O)[C][C]C(=O)[O] 296.235144884 CNP0326475 C18H32O3 57.0697:[C4H9]+;81.0697:[C6H10-H]+;83.0865:[C6H10]+H+;87.0437:[C4H7O2]+;95.0854:[C7H12-H]+;97.1009:[C7H12]+H+;113.0969:[C7H12O]+H+;121.1002:[C9H15-2H]+;127.0754:[C7H12O2-H]+;167.0705:[C9H13O3-2H]+ UHFFFAOYSA FAWKVPJWFKTGOB 89.0827444157291 57.0697_181.4;81.0697_147.2;83.0865_136.7;87.0437_173.5;95.0854_289.2;97.1009_186.7;113.0969_120.9;121.1002_131.4;127.0754_105.2;167.0705_157.7 10 27 1259 1259_CNP0326475 0.004915087617337881 0.8042009563952619 InChI=1S/C18H32O3/c1-2-3-4-5-8-11-16(19)12-9-6-7-10-13-17-14-15-18(20)21-17/h8,11,16-17,19H,2-7,9-10,12-15H2,1H3 908.0;348.0;348.0;796.0;696.0;448.0;1256.0;348.0;708.0;696.0 2 57.0697:[C]([C])[C][C];81.0697:[C]([C])[C][C][C]=[C];83.0865:[C]([C])[C][C][C]=[C];87.0437:[C]1[C][C]OC1=O;95.0854:[C]([C])[C][C][C][C][C];97.1009:[C]([C])[C][C][C][C]=[C];109.1011:[C]([C])[C][C][C][C]=[C][C];113.0969:[C]([C])[C][C][C]=[C][C][O];121.1002:[C]([C])[C][C][C][C]=[C][C][C];127.0754:[C]([C])[C][C]1[C][C]C(=O)O1 296.235144884 CNP0236018 C18H32O3 57.0697:[C4H9]+;81.0697:[C6H10-H]+;83.0865:[C6H10]+H+;87.0437:[C4H5O2+H]+H+;95.0854:[C7H13-2H]+;97.1009:[C7H13]+;109.1011:[C8H12]+H+;113.0969:[C7H12O]+H+;121.1002:[C9H15-2H]+;127.0754:[C7H11O2]+ UHFFFAOYSA RAXOXVFTKUDLED 88.88652717238831 57.0697_181.4;81.0697_147.2;83.0865_136.7;87.0437_173.5;95.0854_289.2;97.1009_186.7;109.1011_173.5;113.0969_120.9;121.1002_131.4;127.0754_105.2 10 27 1259 1259_CNP0236018 0.004961427444120779 0.8039662875779219 InChI=1S/C18H32O3/c19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(20)21/h1-2,5,7,19H,3-4,6,8-17H2,(H,20,21) 696.0;696.0;696.0;696.0;348.0;696.0;696.0;696.0;348.0;896.0 2 57.0697:[C]([C])[C][C];81.0697:[C]=[C][C][C]=[C][C];83.0865:[C]([C])=[C][C][C][C];87.0437:[C]([C])[C]C(=O)[O];95.0854:[C]([C])=[C][C][C][C][C];97.1009:[C](=[C])[C][C][C][C][C];109.1011:[C]=[C][C][C]=[C][C][C][C];113.0969:[C](=[C])[C][C][C][C][C][O];119.0846:[C]=[C][C][C]=[C][C][C][C][C];121.1002:[C]=[C][C][C]=[C][C][C][C][C] 296.235144884 CNP0219728 C18H32O3 57.0697:[C4H8]+H+;81.0697:[C6H8]+H+;83.0865:[C6H10]+H+;87.0437:[C4H7O2]+;95.0854:[C7H11]+;97.1009:[C7H12]+H+;109.1011:[C8H12]+H+;113.0969:[C7H13O]+;119.0846:[C9H13-2H]+;121.1002:[C9H13]+ UHFFFAOYSA KPBOLLJJMHIJPH 88.86058975457858 57.0697_181.4;81.0697_147.2;83.0865_136.7;87.0437_173.5;95.0854_289.2;97.1009_186.7;109.1011_173.5;113.0969_120.9;119.0846_149.9;121.1002_131.4 10 27 1259 1259_CNP0219728 0.004858745655440532 0.8020018911988872 InChI=1S/C18H32O3/c1-8-18(7,19)13-9-10-14(2)11-12-15-16(3,4)21-17(5,6)20-15/h8,10,15,19H,1,9,11-13H2,2-7H3 708.0;896.0;796.0;708.0;696.0;1056.0;796.0;696.0;1056.0;612.0;908.0 2 57.0697:C([C])(=[C])[C];81.0697:[C](=[C])[C]([C])[C][C];83.0865:[C]([C][C])=C([C])[C];87.0437:C([C])([C])(O[C])[O];95.0854:[C]([C][C])=C([C])[C][C];97.1009:[C]([C][C])=C([C])[C][C];109.1011:[C]([C][C])=C([C])[C][C][C];113.0969:[C](=[C])C([C])([C][C][C])[O];119.0846:[C](=[C])[C]([C])[C][C][C]=[C][C];121.1002:[C](=[C])[C]([C])[C][C][C]=[C][C];127.0754:[C]1([C])[C]([C])OC([C])([C])O1 296.235144884 CNP0354797 C18H32O3 57.0697:[C4H6+2H]+H+;81.0697:[C6H9]+;83.0865:[C6H10]+H+;87.0437:[C4H7O2]+;95.0854:[C7H12-H]+;97.1009:[C7H12]+H+;109.1011:[C8H13]+;113.0969:[C7H12O]+H+;119.0846:[C9H13-2H]+;121.1002:[C9H13]+;127.0754:[C7H12O2-H]+ UHFFFAOYSA PMQKDUOLNIZGFG 88.64346943069204 57.0697_181.4;81.0697_147.2;83.0865_136.7;87.0437_173.5;95.0854_289.2;97.1009_186.7;109.1011_173.5;113.0969_120.9;119.0846_149.9;121.1002_131.4;127.0754_105.2 11 27 1259 1259_CNP0354797 0.004698815381114115 0.8018452638240934 InChI=1S/C18H32O3/c19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(20)21/h10,12,14,16,19H,1-9,11,13,15,17H2,(H,20,21) 696.0;448.0;696.0;796.0;696.0;796.0;696.0;708.0;796.0;896.0 2 57.0697:[C]([C])[C][C];81.0697:[C]([C])[C][C][C]=[C];83.0865:[C]([C])[C][C][C]=[C];95.0854:[C]([C])[C][C][C][C]=[C];97.1009:[C]([C])[C][C][C][C][C];107.0494:[C]([C])[C]=[C][C]=[C][C]=O;109.1011:[C]([C])[C][C][C]=[C][C]=[C];119.0846:[C]([C])[C][C][C][C]=[C][C]=[C];121.1002:[C]([C])[C][C][C][C]=[C][C]=[C];127.0754:[C]([C])[C]=[C][C]=[C]C(=O)[O] 296.235144884 CNP0198415 C18H32O3 57.0697:[C4H8]+H+;81.0697:[C6H10-H]+;83.0865:[C6H10]+H+;95.0854:[C7H12-H]+;97.1009:[C7H13]+;107.0494:[C7H7O]+;109.1011:[C8H11+H]+H+;119.0846:[C9H13-2H]+;121.1002:[C9H13]+;127.0754:[C7H9O2+H]+H+ UHFFFAOYSA LSFQETKRPYYPIB 88.62615775841059 57.0697_181.4;81.0697_147.2;83.0865_136.7;95.0854_289.2;97.1009_186.7;107.0494_197.2;109.1011_173.5;119.0846_149.9;121.1002_131.4;127.0754_105.2 10 27 1259 1259_CNP0198415 0.00472246487546964 0.7819087976706026 InChI=1S/C18H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(19)18(20)21/h6-7,9-10,17,19H,2-5,8,11-16H2,1H3,(H,20,21) 796.0;348.0;708.0;696.0;696.0;808.0;696.0;348.0;696.0;696.0 2 57.0697:[C]([C])[C][C];81.0697:[C]([C])=[C][C][C]=[C];83.0865:[C]([C])[C][C][C]=[C];87.0437:[C]([C])[C]C(=O)[O];95.0854:[C]([C])[C]=[C][C][C]=[C];97.1009:[C]([C])[C][C][C][C]=[C];109.1011:[C]([C])[C][C]=[C][C][C]=[C];113.0969:[C]([C])[C][C][C][C][C][O];121.1002:[C]([C])[C][C][C]=[C][C][C]=[C];127.0754:[C]([C])[C][C][C][C]C(=O)[O] 296.235144884 CNP0081785 C18H32O3 57.0697:[C4H9]+;81.0697:[C6H8]+H+;83.0865:[C6H10]+H+;87.0437:[C4H5O2+H]+H+;95.0854:[C7H10]+H+;97.1009:[C7H13]+;109.1011:[C8H12]+H+;113.0969:[C7H13O]+;121.1002:[C9H14-H]+;127.0754:[C7H11O2]+ UHFFFAOYSA AFDSETGKYZMEEA 86.42262488968979 57.0697_181.4;81.0697_147.2;83.0865_136.7;87.0437_173.5;95.0854_289.2;97.1009_186.7;109.1011_173.5;113.0969_120.9;121.1002_131.4;127.0754_105.2 10 27 1259 1259_CNP0081785 0.004781964287483947 0.7794363412021952 InChI=1S/C18H32O3/c1-2-3-4-5-6-7-8-9-11-14-17(19)15-12-10-13-16-18(20)21/h7-8,11,14,17,19H,2-6,9-10,12-13,15-16H2,1H3,(H,20,21) 796.0;348.0;708.0;696.0;696.0;348.0;696.0;696.0;696.0;696.0 2 57.0697:[C]([C])[C][C];81.0697:[C]([C])=[C][C][C]=[C];83.0865:[C]([C])[C][C][C]=[C];87.0437:[C]([C])[C]C(=O)[O];95.0854:[C]([C])[C]=[C][C][C]=[C];97.1009:[C]([C])[C][C][C][C]=[C];109.1011:[C]([C])[C][C]=[C][C][C]=[C];113.0969:[C]([C])=[C][C]([C][C][C])[O];121.1002:[C]([C])[C][C][C]=[C][C][C]=[C];127.0754:[C]([C][C][C]C(=O)[O])[C][C] 296.235144884 CNP0356469 C18H32O3 57.0697:[C4H9]+;81.0697:[C6H8]+H+;83.0865:[C6H10]+H+;87.0437:[C4H7O2]+;95.0854:[C7H10]+H+;97.1009:[C7H12]+H+;109.1011:[C8H12]+H+;113.0969:[C7H12O]+H+;121.1002:[C9H14-H]+;127.0754:[C7H11O2]+ UHFFFAOYSA ODMIQOBHTQJVEA 86.14934982415551 57.0697_181.4;81.0697_147.2;83.0865_136.7;87.0437_173.5;95.0854_289.2;97.1009_186.7;109.1011_173.5;113.0969_120.9;121.1002_131.4;127.0754_105.2 10 27 1259 1259_CNP0356469 0.0047992355286671515 0.7605584688204016 InChI=1S/C18H32O3/c1-14(2)9-7-10-15(3)11-8-12-18(6,19)16-13-20-17(4,5)21-16/h9,11,16,19H,7-8,10,12-13H2,1-6H3 796.0;448.0;708.0;796.0;348.0;696.0;796.0;696.0;696.0;696.0 2 57.0697:C([C])([C])=[C];81.0697:[C]([C])C([C])=[C][C];83.0865:[C]([C][C])=C([C])[C];87.0437:[C]1[C]O[C]([C])O1;95.0854:[C]([C])C([C])=[C][C][C];97.1009:[C]([C])C([C])=[C][C][C];109.1011:[C]([C][C]C([C])=[C])=[C][C];113.0969:[C]([C][C][C]([C])[O])=[C][C];121.1002:[C]([C][C]C([C])=[C][C])=[C][C];127.0754:[C]1([C]OC([C])([C])O1)[C][C] 296.235144884 CNP0331802 C18H32O3 57.0697:[C4H7+H]+H+;81.0697:[C6H10-H]+;83.0865:[C6H11]+;87.0437:[C4H6O2]+H+;95.0854:[C7H12-H]+;97.1009:[C7H12]+H+;109.1011:[C8H12]+H+;113.0969:[C7H12O]+H+;121.1002:[C9H14-H]+;127.0754:[C7H11O2]+ UHFFFAOYSA FKEAHKJGDUNXFE 84.06282094965309 57.0697_181.4;81.0697_147.2;83.0865_136.7;87.0437_173.5;95.0854_289.2;97.1009_186.7;109.1011_173.5;113.0969_120.9;121.1002_131.4;127.0754_105.2 10 27 1259 1259_CNP0331802 0.0045596274882858685 0.7271387335538189 InChI=1S/C18H32O3/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21/h9,11-12,14,17,19H,2-8,10,13,15-16H2,1H3,(H,20,21) 896.0;348.0;796.0;348.0;348.0;708.0;696.0;708.0;348.0 2 57.0697:[C]([C])[C][C];81.0697:[C][C][C][C]=[C][C];83.0865:[C]([C])[C][C][C]=[C];87.0437:[C]([C])[C]C(=O)[O];95.0854:[C]([C])[C][C][C]=[C][C];97.1009:[C]([C][C])[C][C][C][C];109.1011:[C]([C])[C][C][C]=[C][C][C];113.0969:[C]([C])[C][C][C]=[C][C][O];121.1002:[C]([C][C][C]=[C])[C][C][C][C] 296.235144884 CNP0196609 C18H32O3 57.0697:[C4H9]+;81.0697:[C6H10-H]+;83.0865:[C6H11]+;87.0437:[C4H7O2]+;95.0854:[C7H10]+H+;97.1009:[C7H13]+;109.1011:[C8H13]+;113.0969:[C7H13O]+;121.1002:[C9H15-2H]+ UHFFFAOYSA VCGWSRUBSQIDEJ 80.36901260082652 57.0697_181.4;81.0697_147.2;83.0865_136.7;87.0437_173.5;95.0854_289.2;97.1009_186.7;109.1011_173.5;113.0969_120.9;121.1002_131.4 9 27 1259 1259_CNP0196609 0.004766077408935298 0.7265315172990152 InChI=1S/C18H32O3/c1-14(10-7-11-16(3)19)8-6-9-15(2)12-13-17(20)18(4,5)21/h9-10,17,20-21H,6-8,11-13H2,1-5H3 796.0;896.0;1160.0;796.0;696.0;796.0;796.0;696.0;696.0;448.0 2 57.0697:C([C])([C])=[C];81.0697:[C]([C][C])=C([C])[C];83.0865:[C]([C][C])=C([C])[C];87.0437:[C]([C])([C]([C])[O])[O];95.0854:[C]([C])C([C])=[C][C][C];97.1009:[C]([C])C([C])=[C][C][C];109.1011:[C]([C][C]=[C][C])C([C])=[C];113.0969:[C]([C][C]C([C])=O)=[C][C];121.1002:[C]([C][C]=C([C])[C])C([C])=[C];127.0754:[C]([C][C])[C](C([C])([C])[O])[O] 296.235144884 CNP0160318 C18H32O3 57.0697:[C4H6+2H]+H+;81.0697:[C6H10-H]+;83.0865:[C6H10]+H+;87.0437:[C4H8O2-H]+;95.0854:[C7H12-H]+;97.1009:[C7H12]+H+;109.1011:[C8H12]+H+;113.0969:[C7H11O+H]+H+;121.1002:[C9H14-H]+;127.0754:[C7H13O2-2H]+ UHFFFAOYSA ANMUQNHDGYFRPB 80.30189835070918 57.0697_181.4;81.0697_147.2;83.0865_136.7;87.0437_173.5;95.0854_289.2;97.1009_186.7;109.1011_173.5;113.0969_120.9;121.1002_131.4;127.0754_105.2 10 27 1259 1259_CNP0160318 0.004582686304874308 0.7249803691967138 InChI=1S/C18H32O3/c1-7-10-18(6,14(5)19)17(20)21-16-11-13(4)8-9-15(16)12(2)3/h12-13,15-16H,7-11H2,1-6H3 696.0;708.0;1244.0;796.0;1244.0;808.0;708.0;1244.0;348.0 2 57.0697:[C]([C])([C])[C];81.0697:[C]([C][C]([C])[C])[C];83.0865:[C]([C])[C][C]([C])[C];95.0854:[C]1[C][C]([C])[C][C][C]1;97.1009:[C]1[C][C]([C])[C][C][C]1;109.1011:[C]([C][C]([C])[C])[C][C][C];113.0969:[C]([C])[C][C]([C])C([C])=O;127.0754:[C]([C])C([C])(C([C])=O)[C]=O;167.0705:[C]([C])C([C])(C([C])=O)C(=O)O[C][C] 296.235144884 CNP0367603 C18H32O3 57.0697:[C4H8]+H+;81.0697:[C6H11-2H]+;83.0865:[C6H12-H]+;95.0854:[C7H12-H]+;97.1009:[C7H12]+H+;109.1011:[C8H15-2H]+;113.0969:[C7H13O]+;127.0754:[C7H10O2]+H+;167.0705:[C9H13O3-2H]+ UHFFFAOYSA NJPSIRBHIZWYBR 80.13045343156655 57.0697_181.4;81.0697_147.2;83.0865_136.7;95.0854_289.2;97.1009_186.7;109.1011_173.5;113.0969_120.9;127.0754_105.2;167.0705_157.7 9 27 1259 1259_CNP0367603 0.00450557897218809 0.7224876436305948 InChI=1S/C18H32O3/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21/h3-4,9,12,17,19H,2,5-8,10-11,13-16H2,1H3,(H,20,21) 896.0;448.0;796.0;348.0;348.0;708.0;696.0;708.0;348.0 2 57.0697:[C]([C])[C]=[C];81.0697:[C][C][C][C]=[C][C];83.0865:[C]([C])[C]=[C][C][C];87.0437:[C]([C])[C]C(=O)[O];95.0854:[C]([C])[C]=[C][C][C][C];97.1009:[C]([C][C])[C][C][C][C];109.1011:[C]([C])[C]=[C][C][C][C][C];113.0969:[C]([C])[C]=[C][C][C][C][O];121.1002:[C]([C][C][C]=[C])[C][C][C][C] 296.235144884 CNP0284424 C18H32O3 57.0697:[C4H7+H]+H+;81.0697:[C6H10-H]+;83.0865:[C6H11]+;87.0437:[C4H7O2]+;95.0854:[C7H10]+H+;97.1009:[C7H13]+;109.1011:[C8H13]+;113.0969:[C7H13O]+;121.1002:[C9H15-2H]+ UHFFFAOYSA OKIDIWHWTIMACU 79.85493806814382 57.0697_181.4;81.0697_147.2;83.0865_136.7;87.0437_173.5;95.0854_289.2;97.1009_186.7;109.1011_173.5;113.0969_120.9;121.1002_131.4 9 27 1259 1259_CNP0284424 0.004739068476154967 0.7178452386607361 InChI=1S/C18H32O3/c1-5-9-10-14(6-2)11-15(7-3)13-18(8-4)16(19)12-17(20)21-18/h13-14,16,19H,5-12H2,1-4H3 348.0;1172.0;796.0;796.0;1056.0;1056.0;796.0;796.0;1156.0 2 57.0697:[C]([C])[C][C];83.0865:[C]([C])[C][C][C][C];87.0437:[C]([C])[C]([C][O])[O];95.0854:[C]([C])[C]=[C][C][C][C];97.1009:[C]([C])[C]([C][C][C])[C];109.1011:[C]([C])[C][C]C([C][C])=[C];113.0969:[C]([C])[C]=[C][C]([C][C])[O];127.0754:[C]([C])C1([C])[C][C]C(=O)O1;167.0705:[C]([C])C1([C]=[C][C])[C]([C]C(=O)O1)[O] 296.235144884 CNP0276418 C18H32O3 57.0697:[C4H9]+;83.0865:[C6H12-H]+;87.0437:[C4H7O2]+;95.0854:[C7H11]+;97.1009:[C7H14-H]+;109.1011:[C8H14-H]+;113.0969:[C7H11O+H]+H+;127.0754:[C7H8O2+2H]+H+;167.0705:[C9H12O3-H]+ UHFFFAOYSA LXZFHDASUHPSMA 79.34182346386852 57.0697_181.4;83.0865_136.7;87.0437_173.5;95.0854_289.2;97.1009_186.7;109.1011_173.5;113.0969_120.9;127.0754_105.2;167.0705_157.7 9 27 1259 1259_CNP0276418 0.004633074711615453 0.7134903397548377 InChI=1S/C18H32O3/c1-2-3-6-9-15-12-13-16(17(19)14-15)10-7-4-5-8-11-18(20)21/h12-13,15-17,19H,2-11,14H2,1H3,(H,20,21) 1044.0;348.0;896.0;696.0;348.0;1044.0;796.0;796.0;808.0;1244.0 2 57.0697:[C]([C])[C][C];81.0697:[C]([C][C][C])[C][C];83.0865:[C]([C][C][C])[C][C];87.0437:[C]([C])[C]C(=O)[O];95.0854:[C]([C])[C][C][C][C]=[C];97.1009:[C]([C])[C][C][C][C][C];109.1011:[C]([C])[C][C][C][C][C]=[C];113.0969:[C]([C][C][C])[C][C][C]=O;119.0846:[C]([C][C][C][C][C]=[C])[C][C];121.1002:[C]([C][C][C][C][C]=[C])[C][C] 296.235144884 CNP0097654 C18H32O3 57.0697:[C4H9]+;81.0697:[C6H11-2H]+;83.0865:[C6H11]+;87.0437:[C4H7O2]+;95.0854:[C7H11]+;97.1009:[C7H14-H]+;109.1011:[C8H14-H]+;113.0969:[C7H11O+H]+H+;119.0846:[C9H13-2H]+;121.1002:[C9H13]+ UHFFFAOYSA IMFKTHUZGVQOAQ 78.86048625971094 57.0697_181.4;81.0697_147.2;83.0865_136.7;87.0437_173.5;95.0854_289.2;97.1009_186.7;109.1011_173.5;113.0969_120.9;119.0846_149.9;121.1002_131.4 10 27 1259 1259_CNP0097654 0.00471854113009308 0.7066376598794273 InChI=1S/C18H32O3/c1-2-3-4-5-8-11-14-17(19)15-12-9-6-7-10-13-16-18(20)21/h8,11-12,15,17,19H,2-7,9-10,13-14,16H2,1H3,(H,20,21) 808.0;348.0;796.0;696.0;348.0;796.0;348.0;696.0;696.0 2 57.0697:[C]([C])[C][C];81.0697:[C]([C])[C][C][C]=[C];83.0865:[C]([C])[C][C][C]=[C];87.0437:[C]([C])[C]C(=O)[O];95.0854:[C]([C])[C][C][C]=[C][C];97.1009:[C]([C])[C][C][C][C]=[C];109.1011:[C]([C][C][C]=[C])[C][C][C];113.0969:[C]([C])[C][C]=[C][C][C][O];121.1002:[C]([C])[C][C][C][C]=[C][C][C] 296.235144884 CNP0158677 C18H32O3 57.0697:[C4H9]+;81.0697:[C6H10-H]+;83.0865:[C6H10]+H+;87.0437:[C4H7O2]+;95.0854:[C7H12-H]+;97.1009:[C7H13]+;109.1011:[C8H12]+H+;113.0969:[C7H12O]+H+;121.1002:[C9H14-H]+ UHFFFAOYSA XUDNDTZOWNNWHA 78.10307492973737 57.0697_181.4;81.0697_147.2;83.0865_136.7;87.0437_173.5;95.0854_289.2;97.1009_186.7;109.1011_173.5;113.0969_120.9;121.1002_131.4 9 27 1259 1259_CNP0158677 0.004713255655027212 0.7065186778833416 InChI=1S/C18H32O3/c1-2-3-4-8-11-14-17(19)15-12-9-6-5-7-10-13-16-18(20)21/h11-12,14-15,17,19H,2-10,13,16H2,1H3,(H,20,21) 796.0;348.0;796.0;696.0;348.0;796.0;348.0;708.0;696.0 2 57.0697:[C]([C])[C][C];81.0697:[C]([C])[C][C][C]=[C];83.0865:[C]([C])[C][C][C]=[C];87.0437:[C]([C])[C]C(=O)[O];95.0854:[C]([C][C][C])[C][C]=[C];97.1009:[C]([C])[C][C][C][C]=[C];109.1011:[C]([C])[C][C][C][C]=[C][C];113.0969:[C]([C])[C][C][C]=[C][C][O];121.1002:[C]([C][C][C][C][C])[C][C]=[C] 296.235144884 CNP0403326 C18H32O3 57.0697:[C4H9]+;81.0697:[C6H10-H]+;83.0865:[C6H10]+H+;87.0437:[C4H7O2]+;95.0854:[C7H12-H]+;97.1009:[C7H13]+;109.1011:[C8H12]+H+;113.0969:[C7H12O]+H+;121.1002:[C9H14-H]+ UHFFFAOYSA GIJZWHLTBMCTJV 78.08992411669246 57.0697_181.4;81.0697_147.2;83.0865_136.7;87.0437_173.5;95.0854_289.2;97.1009_186.7;109.1011_173.5;113.0969_120.9;121.1002_131.4 9 27 1259 1259_CNP0403326 0.004682256929978684 0.7030259050143168 InChI=1S/C18H32O3/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21/h7,9H,2-6,8,10-16H2,1H3,(H,20,21) 896.0;348.0;796.0;696.0;348.0;796.0;696.0;696.0;348.0 2 57.0697:[C]([C])[C][C];81.0697:[C][C][C]=[C][C][C];83.0865:[C]([C])[C][C][C][C];87.0437:[C]([C])[C]C(=O)[O];95.0854:[C]([C][C]=[C][C][C])[C];97.1009:[C]([C][C]=[C][C][C])[C];109.1011:[C]([C][C]=[C])[C][C][C][C];113.0969:[C]([C])[C][C][C][C][C]=O;121.1002:[C]([C][C]=[C][C])[C][C][C][C] 296.235144884 CNP0088109 C18H32O3 57.0697:[C4H9]+;81.0697:[C6H10-H]+;83.0865:[C6H11]+;87.0437:[C4H7O2]+;95.0854:[C7H12-H]+;97.1009:[C7H12]+H+;109.1011:[C8H13]+;113.0969:[C7H13O]+;121.1002:[C9H15-2H]+ UHFFFAOYSA QAWDFAKVVKKSPM 77.70387576887508 57.0697_181.4;81.0697_147.2;83.0865_136.7;87.0437_173.5;95.0854_289.2;97.1009_186.7;109.1011_173.5;113.0969_120.9;121.1002_131.4 9 27 1259 1259_CNP0088109 0.004639096328158498 0.6971392199111347 InChI=1S/C18H32O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9H,2-6,8,10-16H2,1H3,(H,20,21) 896.0;348.0;796.0;696.0;348.0;796.0;696.0;796.0;348.0 2 57.0697:[C]([C])[C][C];81.0697:[C]([C])[C]=[C][C][C];83.0865:[C]([C])[C][C][C][C];87.0437:[C]([C])[C]C(=O)[O];95.0854:[C]([C][C])[C]=[C][C][C];97.1009:[C][C][C][C][C][C][C];109.1011:[C]([C][C][C])[C]=[C][C][C];113.0969:[C]([C])[C][C][C]C([C])=O;121.1002:[C]([C][C][C][C][C][C])[C]=[C] 296.235144884 CNP0276161 C18H32O3 57.0697:[C4H9]+;81.0697:[C6H10-H]+;83.0865:[C6H11]+;87.0437:[C4H7O2]+;95.0854:[C7H12-H]+;97.1009:[C7H13]+;109.1011:[C8H14-H]+;113.0969:[C7H13O]+;121.1002:[C9H15-2H]+ UHFFFAOYSA LDYZTLZOFONHNA 77.05323367349051 57.0697_181.4;81.0697_147.2;83.0865_136.7;87.0437_173.5;95.0854_289.2;97.1009_186.7;109.1011_173.5;113.0969_120.9;121.1002_131.4 9 27 1259 1259_CNP0276161 0.004623929072199449 0.685527801000121 InChI=1S/C18H32O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h3-4,6,8,17,19H,2,5,7,9-16H2,1H3,(H,20,21) 448.0;696.0;612.0;348.0;348.0;448.0;348.0;696.0 2 57.0697:[C]([C])[C]=[C];81.0697:[C]([C])=[C][C][C]=[C];83.0865:[C]([C])[C]=[C][C][C];87.0437:[C]([C])[C]C(=O)[O];95.0854:[C]([C])[C]=[C][C][C]=[C];97.1009:[C]([C])[C]=[C][C][C]=[C];109.1011:[C]([C])[C]=[C][C][C]=[C][C];113.0969:[C]([C])=[C][C][C][C]([C])[O] 296.235144884 CNP0331851 C18H32O3 57.0697:[C4H7+H]+H+;81.0697:[C6H8]+H+;83.0865:[C6H10]+H+;87.0437:[C4H7O2]+;95.0854:[C7H11]+;97.1009:[C7H11+H]+H+;109.1011:[C8H13]+;113.0969:[C7H12O]+H+ UHFFFAOYSA XARXRMIAOTVTEH 75.76984959599567 57.0697_181.4;81.0697_147.2;83.0865_136.7;87.0437_173.5;95.0854_289.2;97.1009_186.7;109.1011_173.5;113.0969_120.9 8 27 1259 1259_CNP0331851 0.004584652422540989 0.6853188403909144 InChI=1S/C18H32O3/c1-2-3-4-5-6-7-8-11-14-17(19)15-12-9-10-13-16-18(20)21/h7-8,11,14,17,19H,2-6,9-10,12-13,15-16H2,1H3,(H,20,21) 796.0;348.0;696.0;696.0;348.0;696.0;696.0;696.0;696.0 2 57.0697:[C]([C])[C][C];81.0697:[C]([C])[C]=[C][C]=[C];83.0865:[C]([C])[C][C][C]=[C];87.0437:[C]([C])[C]C(=O)[O];95.0854:[C]([C])[C][C]=[C][C]=[C];97.1009:[C]([C])[C][C][C][C]=[C];109.1011:[C]([C])[C][C][C]=[C][C]=[C];113.0969:[C][C][C][C][C]([C]=[C])[O];121.1002:[C]([C])[C][C][C][C]=[C][C]=[C] 296.235144884 CNP0113533 C18H32O3 57.0697:[C4H9]+;81.0697:[C6H8]+H+;83.0865:[C6H10]+H+;87.0437:[C4H7O2]+;95.0854:[C7H10]+H+;97.1009:[C7H12]+H+;109.1011:[C8H12]+H+;113.0969:[C7H12O]+H+;121.1002:[C9H14-H]+ UHFFFAOYSA NTYHQKJCCYNCMG 75.74675364874454 57.0697_181.4;81.0697_147.2;83.0865_136.7;87.0437_173.5;95.0854_289.2;97.1009_186.7;109.1011_173.5;113.0969_120.9;121.1002_131.4 9 27 1259 1259_CNP0113533 0.004511092065687248 0.6853188403909144 InChI=1S/C18H32O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15,17,19H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21) 796.0;348.0;696.0;696.0;348.0;696.0;696.0;696.0;696.0 2 57.0697:[C]([C])[C][C];81.0697:[C]([C])[C]=[C][C]=[C];83.0865:[C]([C])[C][C][C][C];87.0437:[C]([C])[C]C(=O)[O];95.0854:[C]([C][C])[C]=[C][C]=[C];97.1009:[C][C][C][C][C][C][C];109.1011:[C]([C][C][C])[C]=[C][C]=[C];113.0969:[C]([C])[C][C][C]([C]=[C])[O];121.1002:[C]([C][C][C][C])[C]=[C][C]=[C] 296.235144884 CNP0172274 C18H32O3 57.0697:[C4H9]+;81.0697:[C6H8]+H+;83.0865:[C6H11]+;87.0437:[C4H7O2]+;95.0854:[C7H10]+H+;97.1009:[C7H13]+;109.1011:[C8H12]+H+;113.0969:[C7H12O]+H+;121.1002:[C9H14-H]+ UHFFFAOYSA HNICUWMFWZBIFP 75.74675364874454 57.0697_181.4;81.0697_147.2;83.0865_136.7;87.0437_173.5;95.0854_289.2;97.1009_186.7;109.1011_173.5;113.0969_120.9;121.1002_131.4 9 27 1259 1259_CNP0172274 0.004511092065687248 0.6853188403909144 InChI=1S/C18H32O3/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21/h7,9,12,15,17,19H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21) 796.0;348.0;696.0;696.0;348.0;696.0;696.0;696.0;696.0 2 57.0697:[C]([C])[C][C];81.0697:[C][C][C]=[C][C]=[C];83.0865:[C]([C])[C][C][C][C];87.0437:[C]([C])[C]C(=O)[O];95.0854:[C]([C][C]=[C][C]=[C])[C];97.1009:[C]([C][C]=[C])[C][C][C];109.1011:[C]([C][C]=[C])[C][C][C][C];113.0969:[C]([C])[C][C][C]([C]=[C])[O];121.1002:[C]([C][C]=[C][C]=[C])[C][C][C] 296.235144884 CNP0207350 C18H32O3 57.0697:[C4H9]+;81.0697:[C6H8]+H+;83.0865:[C6H11]+;87.0437:[C4H7O2]+;95.0854:[C7H10]+H+;97.1009:[C7H12]+H+;109.1011:[C8H13]+;113.0969:[C7H12O]+H+;121.1002:[C9H14-H]+ UHFFFAOYSA XTLVZNQEJRQDTP 75.74675364874454 57.0697_181.4;81.0697_147.2;83.0865_136.7;87.0437_173.5;95.0854_289.2;97.1009_186.7;109.1011_173.5;113.0969_120.9;121.1002_131.4 9 27 1259 1259_CNP0207350 0.004511092065687248 0.6832709878749738 InChI=1S/C18H32O3/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21/h12,15H,2-11,13-14,16H2,1H3,(H,20,21) 1291.0;348.0;796.0;696.0;348.0;796.0;696.0;796.0;348.0 2 57.0697:[C]([C])[C][C];81.0697:[C][C][C][C][C]=[C];83.0865:[C]([C])[C][C][C][C];87.0437:[C]([C])[C]C(=O)[O];95.0854:[C]([C][C][C][C]=[C])[C];97.1009:[C]([C][C])[C][C][C][C];109.1011:[C]([C][C][C][C]=[C])[C][C];113.0969:[C]([C])[C][C][C][C][C]=O;121.1002:[C]([C])[C][C][C][C][C][C]=[C] 296.235144884 CNP0200287 C18H32O3 57.0697:[C4H9]+;81.0697:[C6H10-H]+;83.0865:[C6H11]+;87.0437:[C4H7O2]+;95.0854:[C7H12-H]+;97.1009:[C7H13]+;109.1011:[C8H14-H]+;113.0969:[C7H13O]+;121.1002:[C9H15-2H]+ UHFFFAOYSA HOGGRKZIIRPLLG 75.52040910531213 57.0697_181.4;81.0697_147.2;83.0865_136.7;87.0437_173.5;95.0854_289.2;97.1009_186.7;109.1011_173.5;113.0969_120.9;121.1002_131.4 9 27 1259 1259_CNP0200287 0.004605139910471985 0.6826816626246107 InChI=1S/C18H32O3/c1-13(7-6-8-14(2)19)9-10-15-17(3,4)16(20)11-12-18(15,5)21/h7,15-16,20-21H,6,8-12H2,1-5H3 1244.0;896.0;1244.0;796.0;696.0;1044.0;796.0;696.0;1044.0;448.0 2 57.0697:C([C])(=[C])[C];81.0697:[C]([C])=C([C])[C][C];83.0865:[C]([C])=C([C])[C][C];87.0437:[C]([C][C][O])[C][O];95.0854:[C]([C][C])=C([C])[C][C];97.1009:[C]([C][C])=C([C])[C][C];109.1011:[C]([C][C])=C([C])[C][C][C];113.0969:[C]([C][C]C([C])=O)=[C][C];121.1002:[C]([C]C([C])=[C])[C][C]([C])[C];127.0754:[C]([C][C][O])C([C])([C][C])[O] 296.235144884 CNP0302662 C18H32O3 57.0697:[C4H6+2H]+H+;81.0697:[C6H10-H]+;83.0865:[C6H10]+H+;87.0437:[C4H7O2]+;95.0854:[C7H12-H]+;97.1009:[C7H12]+H+;109.1011:[C8H13]+;113.0969:[C7H11O+H]+H+;121.1002:[C9H15-2H]+;127.0754:[C7H13O2-2H]+ UHFFFAOYSA SKDGJZCQTPSFAG 75.45527230777017 57.0697_181.4;81.0697_147.2;83.0865_136.7;87.0437_173.5;95.0854_289.2;97.1009_186.7;109.1011_173.5;113.0969_120.9;121.1002_131.4;127.0754_105.2 10 27 1259 1259_CNP0302662 0.004572489981475761 0.6778146568203008 InChI=1S/C18H32O3/c1-2-3-4-8-11-16(19)12-9-6-5-7-10-13-17-14-15-18(20)21-17/h17H,2-15H2,1H3 348.0;348.0;1256.0;796.0;448.0;1256.0;796.0;1256.0;348.0 2 57.0697:[C]([C])[C][C];81.0697:[C]([C])[C][C][C][C];83.0865:[C]([C][C][C][C])[C];87.0437:[C]1[C][C]OC1=O;95.0854:[C]([C])[C][C][C][C][C];97.1009:[C]([C][C][C][C])[C][C];109.1011:[C][C][C][C][C][C][C][C];113.0969:[C]([C])[C][C][C][C][C]=O;127.0754:[C]([C])[C][C]1[C][C]C(=O)O1 296.235144884 CNP0103995 C18H32O3 57.0697:[C4H9]+;81.0697:[C6H11-2H]+;83.0865:[C6H12-H]+;87.0437:[C4H5O2+H]+H+;95.0854:[C7H13-2H]+;97.1009:[C7H14-H]+;109.1011:[C8H15-2H]+;113.0969:[C7H13O]+;127.0754:[C7H11O2]+ UHFFFAOYSA GXAQLKLMIQWKNL 74.9173330772424 57.0697_181.4;81.0697_147.2;83.0865_136.7;87.0437_173.5;95.0854_289.2;97.1009_186.7;109.1011_173.5;113.0969_120.9;127.0754_105.2 9 27 1259 1259_CNP0103995 0.004404961914056589 0.6724827763278529 InChI=1S/C18H32O3/c1-2-3-4-8-11-14-17(19)15-12-9-6-5-7-10-13-16-18(20)21/h11,14H,2-10,12-13,15-16H2,1H3,(H,20,21) 1291.0;348.0;796.0;696.0;348.0;896.0;348.0;896.0;696.0 2 57.0697:[C]([C])[C][C];81.0697:[C]([C])[C][C][C]=[C];83.0865:[C]([C])[C][C][C]=[C];87.0437:[C]([C])[C]C(=O)[O];95.0854:[C]([C][C][C][C][C])[C];97.1009:[C]([C])[C][C][C][C]=[C];109.1011:[C]([C][C][C][C][C])[C][C];113.0969:[C]([C][C])[C][C][C][C]=O;121.1002:[C]([C])[C][C][C][C]=[C][C][C] 296.235144884 CNP0319317 C18H32O3 57.0697:[C4H9]+;81.0697:[C6H10-H]+;83.0865:[C6H10]+H+;87.0437:[C4H7O2]+;95.0854:[C7H13-2H]+;97.1009:[C7H13]+;109.1011:[C8H15-2H]+;113.0969:[C7H12O]+H+;121.1002:[C9H15-2H]+ UHFFFAOYSA ITRZNVYXOFOBRV 74.32801229056211 57.0697_181.4;81.0697_147.2;83.0865_136.7;87.0437_173.5;95.0854_289.2;97.1009_186.7;109.1011_173.5;113.0969_120.9;121.1002_131.4 9 27 1259 1259_CNP0319317 0.0045773436952834005 0.6656601171792997 InChI=1S/C18H32O3/c1-2-3-4-5-6-7-8-9-11-14-17(19)15-12-10-13-16-18(20)21/h7-8H,2-6,9-16H2,1H3,(H,20,21) 348.0;808.0;796.0;696.0;348.0;796.0;696.0;796.0;696.0 2 57.0697:[C]([C])[C][C];81.0697:[C]([C])[C][C][C]=[C];83.0865:[C]([C])[C][C][C]=[C];87.0437:[C]([C])[C]C(=O)[O];95.0854:[C]([C])[C][C][C][C]=[C];97.1009:[C]([C])[C][C][C][C]=[C];109.1011:[C]([C])[C][C][C][C]=[C][C];113.0969:[C]([C])[C]C([C][C][C])=O;127.0754:[C]([C][C][C][C]=O)[C][C]=O 296.235144884 CNP0294813 C18H32O3 57.0697:[C4H9]+;81.0697:[C6H10-H]+;83.0865:[C6H10]+H+;87.0437:[C4H7O2]+;95.0854:[C7H12-H]+;97.1009:[C7H12]+H+;109.1011:[C8H14-H]+;113.0969:[C7H12O]+H+;127.0754:[C7H9O2+H]+H+ UHFFFAOYSA VWEWTQPRFPEQEU 73.57391908416488 57.0697_181.4;81.0697_147.2;83.0865_136.7;87.0437_173.5;95.0854_289.2;97.1009_186.7;109.1011_173.5;113.0969_120.9;127.0754_105.2 9 27 1259 1259_CNP0294813 0.004554716652984163 0.659073647055234 InChI=1S/C18H32O3/c1-16(2,20)9-5-6-14-15(19)8-7-13-12-17(3,21)10-11-18(13,14)4/h13-14,20-21H,5-12H2,1-4H3 1156.0;808.0;1044.0;908.0;708.0;1156.0;1056.0;1244.0;1056.0;796.0 2 57.0697:[C]([C])([C])[C];81.0697:[C][C][C][C]([C])[C];83.0865:[C][C][C][C]([C])[C];95.0854:[C]([C][C][C]([C])[C])[C];97.1009:[C]([C][C][C]([C])[C])[C];107.0494:[C]1[C][C][C]([C])[C]C1=O;109.1011:[C]1[C][C]([C])[C][C][C]1[C];113.0969:[C]([C][C]C([C])([C])[O])[C];121.1002:[C]1[C][C]([C])[C][C]([C])[C]1[C];127.0754:[C]([C][C][C]([C])[O])[C][C]=O 296.235144884 CNP0376112 C18H32O3 57.0697:[C4H7+H]+H+;81.0697:[C6H11-2H]+;83.0865:[C6H11]+;95.0854:[C7H12-H]+;97.1009:[C7H12]+H+;107.0494:[C7H9O-2H]+;109.1011:[C8H12]+H+;113.0969:[C7H14O-H]+;121.1002:[C9H14-H]+;127.0754:[C7H11O2]+ UHFFFAOYSA RYEBHKNMYQTEQG 72.84593132066222 57.0697_181.4;81.0697_147.2;83.0865_136.7;95.0854_289.2;97.1009_186.7;107.0494_197.2;109.1011_173.5;113.0969_120.9;121.1002_131.4;127.0754_105.2 10 27 1259 1259_CNP0376112 0.004328027106885343 0.6451519332998022 InChI=1S/C18H32O3/c1-4-5-6-7-9-12-16(2)15-17(21-3)13-10-8-11-14-18(19)20/h8,10,15,17H,4-7,9,11-14H2,1-3H3,(H,19,20) 348.0;808.0;796.0;696.0;612.0;796.0;696.0;796.0;696.0 2 57.0697:[C]([C])[C][C];81.0697:[C]([C])[C]C([C])=[C];83.0865:[C]([C])[C]C([C])=[C];87.0437:[C]([C])[C]C(=O)[O];95.0854:[C]([C])[C][C]C([C])=[C];97.1009:[C]([C])[C][C]C([C])=[C];109.1011:[C]([C])[C][C][C]C([C])=[C];113.0969:[C]([C])C([C])=[C][C]O[C];127.0754:[C](=[C][C][C]C(=O)[O])[C][C] 296.235144884 CNP0154332 C18H32O3 57.0697:[C4H9]+;81.0697:[C6H10-H]+;83.0865:[C6H10]+H+;87.0437:[C4H6O2]+H+;95.0854:[C7H12-H]+;97.1009:[C7H12]+H+;109.1011:[C8H14-H]+;113.0969:[C7H12O]+H+;127.0754:[C7H9O2+H]+H+ UHFFFAOYSA RDADKZPYWXITRK 71.3071955380599 57.0697_181.4;81.0697_147.2;83.0865_136.7;87.0437_173.5;95.0854_289.2;97.1009_186.7;109.1011_173.5;113.0969_120.9;127.0754_105.2 9 27 1259 1259_CNP0154332 0.004409710081119452 0.6398252334591302 InChI=1S/C18H32O3/c1-13(19)21-12-8-15-17(4)10-6-9-16(2,3)14(17)7-11-18(15,5)20/h14-15,20H,6-12H2,1-5H3 1244.0;696.0;1056.0;1492.0;796.0;348.0;1492.0;1044.0;1044.0;1056.0 2 57.0697:[C]([C])([C])[C];81.0697:[C][C][C][C]([C])[C];83.0865:[C]([C][C])[C]([C])[C];87.0437:[C]([C])OC([C])=O;95.0854:[C]([C])[C]([C])[C][C][C];97.1009:[C]([C])C([C])([C])[C][C];109.1011:[C]1[C][C][C]([C])[C][C]1[C];113.0969:[C]([C])C([C])([C][C][C])[O];121.1002:[C]1[C][C][C]([C])[C]([C])[C]1[C];127.0754:[C]([C][C][C][C])OC([C])=O 296.235144884 CNP0306597 C18H32O3 57.0697:[C4H8]+H+;81.0697:[C6H10-H]+;83.0865:[C6H12-H]+;87.0437:[C4H7O2]+;95.0854:[C7H12-H]+;97.1009:[C7H13]+;109.1011:[C8H13]+;113.0969:[C7H13O]+;121.1002:[C9H15-2H]+;127.0754:[C7H10O2]+H+ UHFFFAOYSA WAZIVOKZWOLZGT 70.71844735719559 57.0697_181.4;81.0697_147.2;83.0865_136.7;87.0437_173.5;95.0854_289.2;97.1009_186.7;109.1011_173.5;113.0969_120.9;121.1002_131.4;127.0754_105.2 10 27 1259 1259_CNP0306597 0.004269312713984746 0.6330323802644453 InChI=1S/C18H32O3/c1-13(19)21-16(2,3)14-8-11-17(4)9-7-10-18(5,20-6)15(17)12-14/h14-15H,7-12H2,1-6H3 1156.0;796.0;1144.0;1256.0;1044.0;696.0;1044.0;1056.0;1044.0;1044.0 2 57.0697:[C]([C])[C][C];81.0697:[C]([C])([C])[C]([C])[C];83.0865:[C]([C])[C]([C])[C][C];87.0437:[C]([C])([C])O[C]=O;95.0854:[C]1[C][C][C][C][C]1[C];97.1009:[C][C][C]([C])[C]([C])[C];109.1011:[C]1[C][C][C][C]C1([C])[C];113.0969:[C]([C])C([C])([C][C])O[C];121.1002:[C]1[C][C][C]([C])[C]C1([C])[C];127.0754:C([C])(=O)OC([C])([C])[C][C] 296.235144884 CNP0313064 C18H32O3 57.0697:[C4H7+H]+H+;81.0697:[C6H11-2H]+;83.0865:[C6H11]+;87.0437:[C4H6O2]+H+;95.0854:[C7H11]+;97.1009:[C7H13]+;109.1011:[C8H13]+;113.0969:[C7H13O]+;121.1002:[C9H14-H]+;127.0754:[C7H12O2-H]+ UHFFFAOYSA XSBOMVRQKOZJON 69.96764853599817 57.0697_181.4;81.0697_147.2;83.0865_136.7;87.0437_173.5;95.0854_289.2;97.1009_186.7;109.1011_173.5;113.0969_120.9;121.1002_131.4;127.0754_105.2 10 27 1259 1259_CNP0313064 0.004256441629154694 0.6279646071957173 InChI=1S/C18H32O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h5-6H,2-4,7-16H2,1H3,(H,20,21) 348.0;796.0;348.0;348.0;796.0;348.0;796.0;696.0 2 57.0697:[C]([C])[C][C];81.0697:[C]([C])[C][C]=[C][C];83.0865:[C]([C])[C][C][C]=[C];87.0437:[C]([C])[C]C(=O)[O];95.0854:[C]([C])[C][C]=[C][C][C];97.1009:[C]([C])[C][C][C]=[C][C];109.1011:[C]([C])[C][C]=[C][C][C][C];113.0969:[C]([C])[C]C([C][C][C])=O 296.235144884 CNP0151855 C18H32O3 57.0697:[C4H9]+;81.0697:[C6H10-H]+;83.0865:[C6H11]+;87.0437:[C4H7O2]+;95.0854:[C7H12-H]+;97.1009:[C7H13]+;109.1011:[C8H14-H]+;113.0969:[C7H12O]+H+ UHFFFAOYSA OVRTWMXZJDPGEQ 69.4075189502338 57.0697_181.4;81.0697_147.2;83.0865_136.7;87.0437_173.5;95.0854_289.2;97.1009_186.7;109.1011_173.5;113.0969_120.9 8 27 1259 1259_CNP0151855 0.004457592815305369 0.6233135172724933 InChI=1S/C18H32O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h3-4H,2,5-16H2,1H3,(H,20,21) 448.0;796.0;348.0;348.0;796.0;348.0;796.0;696.0 2 57.0697:[C]([C])[C]=[C];81.0697:[C]([C])=[C][C][C][C];83.0865:[C]([C])[C]=[C][C][C];87.0437:[C]([C])[C]C(=O)[O];95.0854:[C]([C])=[C][C][C][C][C];97.1009:[C]([C])[C]=[C][C][C][C];109.1011:[C]([C])=[C][C][C][C][C][C];113.0969:[C]([C])[C][C][C]C([C])=O 296.235144884 CNP0435696 C18H32O3 57.0697:[C4H7+H]+H+;81.0697:[C6H10-H]+;83.0865:[C6H11]+;87.0437:[C4H7O2]+;95.0854:[C7H12-H]+;97.1009:[C7H13]+;109.1011:[C8H14-H]+;113.0969:[C7H12O]+H+ UHFFFAOYSA XFZVNFGNVLJQAC 68.8934444175511 57.0697_181.4;81.0697_147.2;83.0865_136.7;87.0437_173.5;95.0854_289.2;97.1009_186.7;109.1011_173.5;113.0969_120.9 8 27 1259 1259_CNP0435696 0.004435807405990774 0.6084517471244983 InChI=1S/C18H32O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8H,2-5,7,9-16H2,1H3,(H,20,21) 348.0;796.0;696.0;348.0;796.0;348.0;796.0;696.0 2 57.0697:[C]([C])[C][C];81.0697:[C]([C])[C][C][C]=[C];83.0865:[C]([C])[C][C][C]=[C];87.0437:[C]([C])[C]C(=O)[O];95.0854:[C]([C])[C][C][C]=[C][C];97.1009:[C]([C])[C][C][C][C]=[C];109.1011:[C]([C])[C][C][C]=[C][C][C];113.0969:[C]([C])[C][C]C([C][C])=O 296.235144884 CNP0181450 C18H32O3 57.0697:[C4H9]+;81.0697:[C6H10-H]+;83.0865:[C6H10]+H+;87.0437:[C4H7O2]+;95.0854:[C7H12-H]+;97.1009:[C7H13]+;109.1011:[C8H14-H]+;113.0969:[C7H12O]+H+ UHFFFAOYSA BKJBXNYJVJPQLE 67.25080631126131 57.0697_181.4;81.0697_147.2;83.0865_136.7;87.0437_173.5;95.0854_289.2;97.1009_186.7;109.1011_173.5;113.0969_120.9 8 27 1259 1259_CNP0181450 0.004395422607773751 0.6008340703021222 InChI=1S/C18H32O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,14,19H,2-5,7,9-13,15-16H2,1H3,(H,20,21) 348.0;796.0;696.0;348.0;796.0;348.0;960.0;696.0 2 57.0697:[C]([C])[C][C];81.0697:[C]([C])[C][C][C]=[C];83.0865:[C]([C])[C][C][C]=[C];87.0437:[C]([C])[C]C(=O)[O];95.0854:[C]([C])[C][C][C]=[C][C];97.1009:[C]([C])[C][C][C][C]=[C];109.1011:[C]([C])[C][C][C]=[C][C][C];113.0969:[C]([C])[C][C]C(=[C][C])[O] 296.235144884 CNP0241304 C18H32O3 57.0697:[C4H9]+;81.0697:[C6H10-H]+;83.0865:[C6H10]+H+;87.0437:[C4H7O2]+;95.0854:[C7H12-H]+;97.1009:[C7H13]+;109.1011:[C8H13]+;113.0969:[C7H12O]+H+ UHFFFAOYSA JDOLBVXUTAGQDQ 66.40884158530815 57.0697_181.4;81.0697_147.2;83.0865_136.7;87.0437_173.5;95.0854_289.2;97.1009_186.7;109.1011_173.5;113.0969_120.9 8 27 1259 1259_CNP0241304 0.004274178199788103 0.5922266406047777 InChI=1S/C18H32O3/c1-13(6-4-5-11-19)14-7-9-17(2,20)15-8-10-18(3,21)16(15)12-14/h14-16,19-21H,1,4-12H2,2-3H3 1156.0;808.0;1044.0;708.0;808.0;1044.0;1144.0;1044.0;696.0 2 57.0697:[C]([C][C])[C];81.0697:[C]([C][C][C]=[C])[C];83.0865:[C]([C][C][C]=[C])[C];95.0854:[C]([C])C(=[C])[C]([C])[C];97.1009:[C]([C])C(=[C])[C]([C])[C];109.1011:[C]([C])C(=[C])[C]([C][C])[C];113.0969:[C]([C][C]C(=[C])[C])[C][O];121.1002:[C]([C][C]C(=[C])[C]([C])[C])[C];127.0754:[C]1[C][C]([C]C1([C])[O])[C][O] 296.235144884 CNP0314386 C18H32O3 57.0697:[C4H7+H]+H+;81.0697:[C6H9]+;83.0865:[C6H9+H]+H+;95.0854:[C7H11]+;97.1009:[C7H11+H]+H+;109.1011:[C8H13]+;113.0969:[C7H12O]+H+;121.1002:[C9H14-H]+;127.0754:[C7H11O2]+ UHFFFAOYSA JPCBNOLAAJWSEX 65.45748169498069 57.0697_181.4;81.0697_147.2;83.0865_136.7;95.0854_289.2;97.1009_186.7;109.1011_173.5;113.0969_120.9;121.1002_131.4;127.0754_105.2 9 27 1259 1259_CNP0314386 0.004138539655354822 0.5830958163942133 InChI=1S/C18H32O3/c1-2-3-4-5-8-11-14-17(19)15-12-9-6-7-10-13-16-18(20)21/h12,15H,2-11,13-14,16H2,1H3,(H,20,21) 348.0;796.0;696.0;348.0;796.0;696.0;696.0;696.0 2 57.0697:[C]([C])[C][C];81.0697:[C]([C][C][C]=[C])[C];83.0865:[C]([C][C])[C][C][C];87.0437:[C]([C])[C]C(=O)[O];95.0854:[C]([C][C][C]=[C])[C][C];97.1009:[C]([C][C][C]=[C])[C][C];109.1011:[C]([C][C][C]=[C])[C][C][C];113.0969:[C]([C])[C][C][C][C][C]=O 296.235144884 CNP0275340 C18H32O3 57.0697:[C4H9]+;81.0697:[C6H10-H]+;83.0865:[C6H11]+;87.0437:[C4H7O2]+;95.0854:[C7H12-H]+;97.1009:[C7H12]+H+;109.1011:[C8H13]+;113.0969:[C7H12O]+H+ UHFFFAOYSA SKIQULSONATZGK 64.44827218354642 57.0697_181.4;81.0697_147.2;83.0865_136.7;87.0437_173.5;95.0854_289.2;97.1009_186.7;109.1011_173.5;113.0969_120.9 8 27 1259 1259_CNP0275340 0.004347034977057357 0.5819129868003318 InChI=1S/C18H32O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h12,15H,2-11,13-14,16H2,1H3,(H,20,21) 348.0;712.0;796.0;696.0;348.0;696.0;796.0;696.0 2 57.0697:[C]([C])[C][C];81.0697:[C]([C][C][C])[C]=[C];83.0865:[C]([C][C][C])[C]=[C];87.0437:[C]([C])[C]C(=O)[O];95.0854:[C]([C][C][C][C])[C]=[C];97.1009:[C]([C])[C][C][C][C][C];113.0969:[C]([C])[C][C][C][C][C]=O;127.0754:[C]([C][C][C][C]C(=O)[O])[C] 296.235144884 CNP0302110 C18H32O3 57.0697:[C4H9]+;81.0697:[C6H10-H]+;83.0865:[C6H10]+H+;87.0437:[C4H7O2]+;95.0854:[C7H11]+;97.1009:[C7H14-H]+;113.0969:[C7H12O]+H+;127.0754:[C7H12O2-H]+ UHFFFAOYSA VUESNBMVNBNUIE 64.31753668267345 57.0697_181.4;81.0697_147.2;83.0865_136.7;87.0437_173.5;95.0854_289.2;97.1009_186.7;113.0969_120.9;127.0754_105.2 8 27 1259 1259_CNP0302110 0.0043439873740529706 0.5772091312910314 InChI=1S/C18H32O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h11,14H,2-10,12-13,15-16H2,1H3,(H,20,21) 348.0;796.0;696.0;348.0;796.0;696.0;796.0;696.0 2 57.0697:[C]([C])[C][C];81.0697:[C]([C])[C][C][C]=[C];83.0865:[C]([C])[C][C][C]=[C];87.0437:[C]([C])[C]C(=O)[O];95.0854:[C]([C])[C][C][C][C]=[C];97.1009:[C]([C])[C][C][C][C]=[C];109.1011:[C]([C])[C][C][C][C][C]=[C];113.0969:[C]([C][C][C])[C][C][C]=O 296.235144884 CNP0202303 C18H32O3 57.0697:[C4H9]+;81.0697:[C6H10-H]+;83.0865:[C6H10]+H+;87.0437:[C4H7O2]+;95.0854:[C7H12-H]+;97.1009:[C7H12]+H+;109.1011:[C8H14-H]+;113.0969:[C7H12O]+H+ UHFFFAOYSA CCGQEYYMFYDMAX 63.79763008816187 57.0697_181.4;81.0697_147.2;83.0865_136.7;87.0437_173.5;95.0854_289.2;97.1009_186.7;109.1011_173.5;113.0969_120.9 8 27 1259 1259_CNP0202303 0.004331867721098316 0.5772091312910314 InChI=1S/C18H32O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h8,11H,2-7,9-10,12-16H2,1H3,(H,20,21) 348.0;796.0;696.0;348.0;796.0;696.0;796.0;696.0 2 57.0697:[C]([C])[C][C];81.0697:[C]([C])[C][C][C]=[C];83.0865:[C]([C])[C][C][C]=[C];87.0437:[C]([C])[C]C(=O)[O];95.0854:[C]([C])[C][C][C][C]=[C];97.1009:[C]([C])[C][C][C][C]=[C];109.1011:[C]([C])[C][C][C][C]=[C][C];113.0969:[C]([C][C])[C][C]C([C])=O 296.235144884 CNP0322921 C18H32O3 57.0697:[C4H9]+;81.0697:[C6H10-H]+;83.0865:[C6H10]+H+;87.0437:[C4H7O2]+;95.0854:[C7H12-H]+;97.1009:[C7H12]+H+;109.1011:[C8H14-H]+;113.0969:[C7H12O]+H+ UHFFFAOYSA XLGYOGUDSFUNBU 63.79763008816187 57.0697_181.4;81.0697_147.2;83.0865_136.7;87.0437_173.5;95.0854_289.2;97.1009_186.7;109.1011_173.5;113.0969_120.9 8 27 1259 1259_CNP0322921 0.004311129803760356 0.5721268427097794 InChI=1S/C18H32O3/c1-2-3-4-5-6-7-8-11-14-17(19)15-12-9-10-13-16-18(20)21/h11,14H,2-10,12-13,15-16H2,1H3,(H,20,21) 348.0;796.0;696.0;348.0;796.0;696.0;796.0;796.0 2 57.0697:[C]([C])[C][C];81.0697:[C]([C])[C][C][C]=[C];83.0865:[C]([C])[C][C][C]=[C];87.0437:[C]([C])[C]C(=O)[O];95.0854:[C]([C])[C][C][C][C]=[C];97.1009:[C]([C])[C][C][C][C]=[C];109.1011:[C]([C])[C][C][C][C][C]=[C];113.0969:[C]([C][C][C][C]=O)[C][C] 296.235144884 CNP0079903 C18H32O3 57.0697:[C4H9]+;81.0697:[C6H10-H]+;83.0865:[C6H10]+H+;87.0437:[C4H7O2]+;95.0854:[C7H12-H]+;97.1009:[C7H12]+H+;109.1011:[C8H14-H]+;113.0969:[C7H11O+H]+H+ UHFFFAOYSA PHIXKQDGLSTYQU 63.23589613536943 57.0697_181.4;81.0697_147.2;83.0865_136.7;87.0437_173.5;95.0854_289.2;97.1009_186.7;109.1011_173.5;113.0969_120.9 8 27 1259 1259_CNP0079903 0.004318773021718538 0.5562540435149024 InChI=1S/C18H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-16(19)17-14-15-18(20)21-17/h17H,2-15H2,1H3 348.0;1056.0;796.0;448.0;1244.0;796.0;696.0 2 57.0697:[C]([C])[C][C];83.0865:[C]([C])[C][C][C][C];87.0437:[C]1[C][C]OC1=O;97.1009:[C]([C])[C][C][C][C][C];113.0969:[C]([C])[C][C][C][C][C]=O;127.0754:[C]([C])[C][C][C]C([C][O])=O;167.0705:[C]([C])[C][C][C][C]C([C]O[C]=O)=O 296.235144884 CNP0293970 C18H32O3 57.0697:[C4H9]+;83.0865:[C6H12-H]+;87.0437:[C4H5O2+H]+H+;97.1009:[C7H14-H]+;113.0969:[C7H12O]+H+;127.0754:[C7H11O2]+;167.0705:[C9H13O3-2H]+ UHFFFAOYSA AZYWJWTUDZBNAU 61.4815112571651 57.0697_181.4;83.0865_136.7;87.0437_173.5;97.1009_186.7;113.0969_120.9;127.0754_105.2;167.0705_157.7 7 27 1259 1259_CNP0293970 0.0040590566940596744 0.5553586495235248 InChI=1S/C18H32O3/c1-16-10-9-14(15(11-19)18(16,20)12-21-3)17(16,2)13-7-5-4-6-8-13/h13-15,19-20H,4-12H2,1-3H3 1492.0;696.0;1492.0;348.0;1044.0;1044.0;1144.0;796.0;1392.0 2 57.0697:[C][C][C][C];81.0697:[C]([C])[C]([C])[C][C];83.0865:[C]1[C][C][C][C][C]1;87.0437:[C]([C]O[C])([C])[O];95.0854:[C]1[C][C][C][C]([C]1)[C];97.1009:[C]1[C][C][C][C]([C]1)[C];109.1011:[C]1[C][C][C][C]([C]1)[C][C];113.0969:[C]([C][C][C][C][O])[C][C];121.1002:[C]1[C][C]C([C])([C][C])[C]1[C] 296.235144884 CNP0261934 C18H32O3 57.0697:[C4H8]+H+;81.0697:[C6H10-H]+;83.0865:[C6H11]+;87.0437:[C4H7O2]+;95.0854:[C7H11]+;97.1009:[C7H11+H]+H+;109.1011:[C8H14-H]+;113.0969:[C7H12O]+H+;121.1002:[C9H14-H]+ UHFFFAOYSA MSEDTCPMPHXYPR 61.382545368463205 57.0697_181.4;81.0697_147.2;83.0865_136.7;87.0437_173.5;95.0854_289.2;97.1009_186.7;109.1011_173.5;113.0969_120.9;121.1002_131.4 9 27 1259 1259_CNP0261934 0.003991494262145687 0.5553414967053081 InChI=1S/C18H32O3/c1-2-3-7-11-16-15(13-14-17(16)19)10-8-5-4-6-9-12-18(20)21/h15-16H,2-14H2,1H3,(H,20,21) 348.0;896.0;696.0;348.0;896.0;696.0;1144.0;696.0 2 57.0697:[C]([C])[C][C];81.0697:[C]([C][C][C][C])[C];83.0865:[C]([C][C][C][C])[C];87.0437:[C]([C])[C]C(=O)[O];95.0854:[C]([C][C][C][C])[C][C];97.1009:[C]([C][C][C][C])[C][C];109.1011:[C]([C][C][C][C])[C][C][C];113.0969:[C]([C])[C][C][C][C][C]=O 296.235144884 CNP0138202 C18H32O3 57.0697:[C4H9]+;81.0697:[C6H11-2H]+;83.0865:[C6H11]+;87.0437:[C4H7O2]+;95.0854:[C7H13-2H]+;97.1009:[C7H13]+;109.1011:[C8H14-H]+;113.0969:[C7H12O]+H+ UHFFFAOYSA ITXGIRZCCUTEJX 61.38064950595474 57.0697_181.4;81.0697_147.2;83.0865_136.7;87.0437_173.5;95.0854_289.2;97.1009_186.7;109.1011_173.5;113.0969_120.9 8 27 1259 1259_CNP0138202 0.004046924141110044 0.517603731954962 InChI=1S/C18H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(19)15-16-18(20)21/h15-16H,2-14H2,1H3,(H,20,21) 348.0;1191.0;796.0;796.0;896.0;696.0;908.0 2 57.0697:[C]([C])[C][C];83.0865:[C]([C])[C][C][C][C];97.1009:[C]([C])[C][C][C][C][C];107.0494:[C]([C])[C][C]C([C]=[C])=O;113.0969:[C]([C])[C][C][C][C][C]=O;121.0298:[C]([C])[C]C([C]=[C][C]=O)=O;127.0754:[C]([C])[C][C][C]=[C]C(=O)[O] 296.235144884 CNP0326924 C18H32O3 57.0697:[C4H9]+;83.0865:[C6H12-H]+;97.1009:[C7H14-H]+;107.0494:[C7H9O-2H]+;113.0969:[C7H12O]+H+;121.0298:[C7H7O2-2H]+;127.0754:[C7H9O2+H]+H+ UHFFFAOYSA DOCHQQOWHPNKAZ 57.209579047468274 57.0697_181.4;83.0865_136.7;97.1009_186.7;107.0494_197.2;113.0969_120.9;121.0298_184.0;127.0754_105.2 7 27 1259 1259_CNP0326924 0.004088589985137768 0.4726700477824745 InChI=1S/C18H32O3/c1-3-5-6-7-8-9-12-15-18(21,4-2)16-13-10-11-14-17(19)20/h4,10,13,21H,2-3,5-9,11-12,14-16H2,1H3,(H,19,20) 348.0;796.0;612.0;1160.0;796.0;696.0 2 57.0697:[C]([C])[C][C];83.0865:[C]([C])[C][C][C][C];87.0437:[C]([C])[C]C(=O)[O];97.1009:[C]([C])[C][C][C][C][C];113.0969:[C](=[C])[C]([C][C][C][C])[O];167.0705:[C]([C]=[C][C]C([C])([C])[O])[C]C(=O)[O] 296.235144884 CNP0303708 C18H32O3 57.0697:[C4H9]+;83.0865:[C6H12-H]+;87.0437:[C4H6O2]+H+;97.1009:[C7H14-H]+;113.0969:[C7H12O]+H+;167.0705:[C9H13O3-2H]+ UHFFFAOYSA IPASPKBXTIYIHC 52.24315976209965 57.0697_181.4;83.0865_136.7;87.0437_173.5;97.1009_186.7;113.0969_120.9;167.0705_157.7 6 27 1259 1259_CNP0303708 0.004062556603636581 0.3354270478891373 InChI=1S/C18H32O3/c1-4-7-14-20-15-10-13-18(21-16-8-5-2)12-9-11-17(19)6-3/h6,9,11,18H,3-5,7-8,10,12-16H2,1-2H3 360.0;908.0;1191.0;808.0;796.0 2 57.0697:[C]([C])[C][C];81.0697:[C](=[C])[C][C]=[C][C];107.0494:[C](=[C])C([C]=[C][C][C])=O;113.0969:[C]([C])[C][C]O[C]([C])[C];127.0754:[C](=[C])C([C]=[C][C][C][O])=O 296.235144884 CNP0310058 C18H32O3 57.0697:[C4H9]+;81.0697:[C6H7+H]+H+;107.0494:[C7H8O-H]+;113.0969:[C7H14O-H]+;127.0754:[C7H8O2+2H]+H+ UHFFFAOYSA HGIXWNAQTIRBRE 37.073998941998106 57.0697_181.4;81.0697_147.2;107.0494_197.2;113.0969_120.9;127.0754_105.2 5 27 1259 1259_CNP0310058 0.00350937679229719 0.17177001292232 InChI=1S/C16H29N3O2/c1-4-6-18(2)10-14-11-19-7-5-13(14)8-15(19)9-17-16(20)12-21-3/h4,13-15H,1,5-12H2,2-3H3,(H,17,20)/p+1 853.0;1449.0;1366.0 2 57.0697:[C][C][C][C];113.0969:[C]1[C][C][C][C]([C][N+])[N]1;121.1002:[C]1[C][C]2[C][C]([C])N1[C][C]2 296.23325362009 CNP0034295 C16H30N3O2+ 57.0697:[C4H7+H]+H+;113.0969:[C6H11N2+H]+H+;121.1002:[C8H13N-2H]+ UHFFFAOYSA NJACEEZRKWWBTR 18.9853540953974 57.0697_181.4;113.0969_120.9;121.1002_131.4 3 27 1259 1259_CNP0034295 0.0028864002841437015 1.0 InChI=1S/C15H22N2O4/c1-10(2)7-13(14(18)19)17-15(20)16-9-11-5-4-6-12(8-11)21-3/h4-6,8,10,13H,7,9H2,1-3H3,(H,18,19)(H2,16,17,20)/p-1 1224.0;1324.0;1224.0;1729.0;1173.0;665.0;305.0;796.0;796.0;696.0;808.0 2 43.0179:O([C])[c];45.0328:O([C])[c];69.034:[c]([c])[c]O[C];87.0441:[c][C]N=C([N])[O];105.0549:[c]1[c][c][c][c]c1[C][N];155.0704:[C]([C])([C])[C][C](C(=O)[O-])[N][C]=[N];173.0812:[C]([C])([C])[C][C](C(=O)[O-])[N]C(=[N])[O];191.0739:[c]1[c][c]c([c]c1[C]N=C([N][C])[O])O[C];191.0922:[c]1[c][c]c([c]c1[C]N=C([N][C])[O])O[C];192.0948:[c]1[c][c]c([c]c1[C]N=C([N][C])[O])O[C];259.1195:[c]1[c][c]c([c]c1[C]N=[C][N][C]([C][C][C])C(=O)[O-])O[C] 293.15068073191003 CNP0201522 C15H21N2O4- 43.0179:[C2H3O]+;45.0328:[C2H3O+H]+H+;69.034:[C4H5O]+;87.0441:[C3H4N2O+2H]+H+;105.0549:[C7H4N+2H]+H+;155.0704:[C7H10N2O2]+H+;173.0812:[C7H12N2O3]+H+;191.0739:[C10H12N2O2-H]+;191.0922:[C10H12N2O2-H]+;192.0948:[C10H12N2O2]+;259.1195:[C14H16N2O3-H]+ UHFFFAOYSA DKDAWRFLUBCYLM 254.70746445822576 43.0179_55.0;45.0328_71.4;69.034_428.1;87.0441_978.6;105.0549_999.0;155.0704_550.5;173.0812_672.8;191.0739_42.8;191.0922_254.8;192.0948_45.9;259.1195_52.0 11 15 483 483_CNP0201522 1.0 0.737205522187667 InChI=1S/C15H20N2O4/c1-9(18)16-6-11-10-4-5-17(2)7-12(10)13(19-3)15-14(11)20-8-21-15/h4-8H2,1-3H3,(H,16,18)/p+1 713.0;613.0;1529.0;2032.0;1684.0;1584.0;1224.0;1168.0;1068.0;958.0;908.0;1168.0;765.0 2 43.0179:[C]([C])[O];45.0328:[C]([C])[O];69.034:[c]([C])[c]O[C];87.0441:[c]([c]O[C])O[C];105.0549:[C]1[C][c]c([C]N1[C])[c];106.0595:[C]1[C][c]c([C]N1[C])[c];156.0742:C([C])(=[N+][C][c]c1[c]O[C]O1)[O];173.0812:[C]1[C]c2[c][c][c]c(c2[C]N1[C])O[C];174.0831:[C]1[C]c2[c][c][c]c(c2[C]N1[C])O[C];191.0739:[C][C]c1[c]c2c(c(c1[C])O[C])O[C]O2;191.0922:[C]1[C]c2[c]c3c([c]c2[C]N1[C])O[C]O3;192.0948:[C]1[C]c2[c]c([c]c(c2[C]N1[C])O[C])[O];259.1195:[C]1[C]c2c([C][N+]=[C][C])c3c(c(c2[C][N]1)O[C])O[C]O3 293.14958357209 CNP0302275 C15H21N2O4+ 43.0179:[C2H4O-H]+;45.0328:[C2H4O]+H+;69.034:[C4H5O]+;87.0441:[C4H5O2+H]+H+;105.0549:[C7H8N-H]+;106.0595:[C7H8N]+;156.0742:[C7H9NO3]+H+;173.0812:[C11H12NO-H]+;174.0831:[C11H12NO]+;191.0739:[C11H11O3]+;191.0922:[C11H10NO2+2H]+H+;192.0948:[C11H12NO2+H]+H+;259.1195:[C14H16N2O3-H]+ UHFFFAOYSA ABHFDSKXRLSXPW 187.7717493410229 43.0179_55.0;45.0328_71.4;69.034_428.1;87.0441_978.6;105.0549_999.0;106.0595_46.9;156.0742_47.9;173.0812_672.8;174.0831_77.5;191.0739_42.8;191.0922_254.8;192.0948_45.9;259.1195_52.0 13 15 483 483_CNP0302275 0.034336645073709496 0.710075242602251 InChI=1S/C15H20N2O4/c1-9(16-18)6-11-13-10(4-5-17(11)2)7-12-14(15(13)19-3)21-8-20-12/h7,11,18H,4-6,8H2,1-3H3/p+1 1224.0;1324.0;2032.0;2032.0;1772.0;1672.0;1168.0;1068.0;958.0;908.0;1168.0;627.0 2 43.0179:O([C])[c];45.0328:O([C])[c];69.034:[c]([C])[c][c][O];87.0441:[c]([c]O[C])O[C];105.0549:[C]1[C]c([c])[c][C]N1[C];106.0595:[C]1[C]c([c])[c][C]N1[C];173.0812:[C]1[C]c2[c][c][c]c(c2[C]N1[C])O[C];174.0831:[C]1[C]c2[c][c][c]c(c2[C]N1[C])O[C];191.0739:[C][C]c1[c]c2c(c(c1[C])O[C])O[C]O2;191.0922:[C]1[C]c2[c]c3c([c]c2[C]N1[C])O[C]O3;192.0948:[C]1[C]c2[c]c([c]c(c2[C]N1[C])O[C])[O];259.1195:[C]1[C]c2[c]c3c(c(c2[C]([C]C([C])=[N+])[N]1)O[C])O[C]O3 293.14958357209 CNP0054276 C15H21N2O4+ 43.0179:[C2H3O]+;45.0328:[C2H3O+H]+H+;69.034:[C4H3O+H]+H+;87.0441:[C4H5O2+H]+H+;105.0549:[C7H9N-2H]+;106.0595:[C7H9N-H]+;173.0812:[C11H12NO-H]+;174.0831:[C11H12NO]+;191.0739:[C11H11O3]+;191.0922:[C11H10NO2+2H]+H+;192.0948:[C11H12NO2+H]+H+;259.1195:[C14H16N2O3-H]+ UHFFFAOYSA YOYOJDLMJVKPRB 180.8614646177789 43.0179_55.0;45.0328_71.4;69.034_428.1;87.0441_978.6;105.0549_999.0;106.0595_46.9;173.0812_672.8;174.0831_77.5;191.0739_42.8;191.0922_254.8;192.0948_45.9;259.1195_52.0 12 15 483 483_CNP0054276 0.03381294105529243 0.6280609007316875 InChI=1S/C13H19N5O3/c1-4-5-7-18-9-10(15-12(18)14-6-8-19)16(2)13(21)17(3)11(9)20/h4-5,19H,6-8H2,1-3H3,(H,14,15) 305.0;970.0;610.0;710.0;1222.0;1015.0;915.0;915.0;765.0 2 45.0328:[C]([C])[O];69.034:[C][C]N=c[n];87.0441:[C]([C]N=c[n])[O];155.0704:c1([c]c(n([C])c(n1[C])=O)=O)[n];156.0742:[C]([C]N=cn[c]n([C])c=O)[O];191.0739:[C]([C])=[C][C]nc1[c]nc(n([C])c1=O)=O;191.0922:[C]([C])=[C][C]n1c([c]nc1=[N])c(n[C])=O;192.0948:[C]([C])=[C][C]n1c([c]nc1=[N])c(n[C])=O;259.1195:[C]([C])=[C][C]n1c2c(nc1=N[C][C])nc(n([C])c2=O)=O 293.148789468 CNP0369758 C13H19N5O3 45.0328:[C2H5O]+;69.034:[C3H4N2]+H+;87.0441:[C3H6N2O]+H+;155.0704:[C6H7N3O2+H]+H+;156.0742:[C6H9N3O2]+H+;191.0739:[C9H10N3O2-H]+;191.0922:[C9H11N4O]+;192.0948:[C9H11N4O]+H+;259.1195:[C12H14N5O2-H]+ UHFFFAOYSA RASAOWFNMQFJFL 159.97179955071755 45.0328_71.4;69.034_428.1;87.0441_978.6;155.0704_550.5;156.0742_47.9;191.0739_42.8;191.0922_254.8;192.0948_45.9;259.1195_52.0 9 15 483 483_CNP0369758 0.032068956710995786 0.5612880637212323 InChI=1S/C13H19N5O3/c1-8(2)7-18-9-10(15-12(18)14-5-4-6-19)17(3)13(21)16-11(9)20/h19H,1,4-7H2,2-3H3,(H,14,15)(H,16,20,21) 1630.0;348.0;958.0;1596.0;1158.0;1115.0;1223.0;958.0;958.0;765.0 2 43.0179:[c]([c])[O];45.0328:[C]([C])[O];69.034:[C]([C])N=c[n];87.0441:n([c][O])[c]n[C];155.0704:[c]1c(c(nc(n1[C])=O)[O])n[C];156.0742:c1(c(c(nc(n1[C])=O)[O])[n])[n];191.0739:C(=[C])([C])[C]n1c([c]n[c]1)c(nc=O)[O];191.0922:C(=[C])([C])[C]n1c([c]nc1=N[C])c([n])[O];192.0948:C(=[C])([C])[C]n1c([c]nc1=N[C])c([n])[O];259.1195:[C]([C][C])N=c1nc2c(c(nc(n2)=O)[O])n1[C]C(=[C])[C] 293.148789468 CNP0180658 C13H19N5O3 43.0179:[C2HO+H]+H+;45.0328:[C2H5O]+;69.034:[C3H5N2]+;87.0441:[C3H4N2O+2H]+H+;155.0704:[C6H6N3O2+2H]+H+;156.0742:[C5H5N4O2+2H]+H+;191.0739:[C9H9N3O2]+;191.0922:[C9H11N4O]+;192.0948:[C9H11N4O]+H+;259.1195:[C12H14N5O2-H]+ UHFFFAOYSA LZBAVAFMAZMNNR 142.96425954110214 43.0179_55.0;45.0328_71.4;69.034_428.1;87.0441_978.6;155.0704_550.5;156.0742_47.9;191.0739_42.8;191.0922_254.8;192.0948_45.9;259.1195_52.0 10 15 483 483_CNP0180658 0.03075931000261449 0.4015974383670918 InChI=1S/C12H23NO7/c1-3-6(2)8(11(17)18)13-5-12(19)10(16)9(15)7(4-14)20-12/h6-10,13-16,19H,3-5H2,1-2H3,(H,17,18) 808.0;708.0;653.0;708.0;808.0;1256.0;1056.0;696.0;796.0 2 43.0179:[C][C][O];45.0328:[C][C][O];87.0441:[C]([C])[C]C(=O)[O];105.0549:[C]([C][O])[C]([C][O])[O];106.0595:[C]([C][O])[C]([C][O])[O];156.0742:[C]([C])([C])[C](C(=O)[O])[N][C][C][O];174.0831:[C]([C])([C])[C](C(=O)[O])[N][C][C]([O])[O];191.0739:[C]1([C][O])[C]([C](C([C][N][C])([O])O1)[O])[O];192.0948:[C]1([C][O])[C]([C](C([C][N][C])([O])O1)[O])[O] 293.14745207600004 CNP0002613 C12H23NO7 43.0179:[C2H4O-H]+;45.0328:[C2H4O]+H+;87.0441:[C4H6O2]+H+;105.0549:[C4H8O3]+H+;106.0595:[C4H8O3+H]+H+;156.0742:[C7H12NO3-2H]+;174.0831:[C7H12NO4]+;191.0739:[C7H12NO5]+H+;192.0948:[C7H12NO5+H]+H+ UHFFFAOYSA VYGRYVGDPYFVCA 102.28986525940054 43.0179_55.0;45.0328_71.4;87.0441_978.6;105.0549_999.0;106.0595_46.9;156.0742_47.9;174.0831_77.5;191.0739_42.8;192.0948_45.9 9 15 483 483_CNP0002613 0.028830106364981543 0.38237892390236 InChI=1S/C12H23NO7/c1-6(2)3-7(11(17)18)13-5-12(19)10(16)9(15)8(4-14)20-12/h6-10,13-16,19H,3-5H2,1-2H3,(H,17,18) 808.0;708.0;1168.0;708.0;808.0;1256.0;1056.0;696.0;796.0 2 43.0179:[C][C][O];45.0328:[C][C][O];87.0441:[C]([C])[C]([C][O])[O];105.0549:[C]([C][O])[C]([C][O])[O];106.0595:[C]([C][O])[C]([C][O])[O];156.0742:[C]([C])[C][C](C(=O)[O])[N][C][C][O];174.0831:[C]([C])[C][C](C(=O)[O])[N][C][C]([O])[O];191.0739:[C]1([C][O])[C]([C](C([C][N][C])([O])O1)[O])[O];192.0948:[C]1([C][O])[C]([C](C([C][N][C])([O])O1)[O])[O] 293.14745207600004 CNP0090317 C12H23NO7 43.0179:[C2H4O-H]+;45.0328:[C2H4O]+H+;87.0441:[C4H5O2+H]+H+;105.0549:[C4H8O3]+H+;106.0595:[C4H8O3+H]+H+;156.0742:[C7H12NO3-2H]+;174.0831:[C7H12NO4]+;191.0739:[C7H12NO5]+H+;192.0948:[C7H12NO5+H]+H+ UHFFFAOYSA KGTRBDVOUPALMB 97.394766169435 43.0179_55.0;45.0328_71.4;87.0441_978.6;105.0549_999.0;106.0595_46.9;156.0742_47.9;174.0831_77.5;191.0739_42.8;192.0948_45.9 9 15 483 483_CNP0090317 0.02844602353406135 1.0 InChI=1S/C12H20O7/c1-7(13)4-11(16)19-9(3)6-12(17)18-8(2)5-10(14)15/h7-9,13H,4-6H2,1-3H3,(H,14,15) 708.0;348.0;820.0;360.0;460.0;348.0;820.0;360.0 2 41.0388:[C]([C])[C];45.0334:[C]([C])[O];69.0336:[C]([C])[C][C]=O;87.0439:[C]([C])[C]C(=O)[O];105.0546:[C]([C])([C]C(=O)[O])[O];131.0719:[C]([C])([C]C(=O)O[C][C])[O];155.0701:[C]([C])[C]C(=O)O[C]([C])[C][C]=O;173.0811:[C]([C])([C]C(=O)O[C]([C])[C][C]=O)[O] 276.12090298000004 CNP0308308 C12H20O7 41.0388:[C3H5]+;45.0334:[C2H5O]+;69.0336:[C4H6O-H]+;87.0439:[C4H7O2]+;105.0546:[C4H7O3+H]+H+;131.0719:[C6H11O3]+;155.0701:[C8H12O3-H]+;173.0811:[C8H13O4]+ UHFFFAOYSA CWLWBMWELZSMPG 119.52862459968898 41.0388_43.6;45.0334_43.6;69.0336_399.6;87.0439_999.0;105.0546_390.5;131.0719_72.7;155.0701_118.1;173.0811_85.4 8 10 484 484_CNP0308308 1.0 0.7788875955798352 InChI=1S/C12H20O7/c1-6(13)19-11(2)4-7(14)12(16)5-8(15)18-10(17-3)9(11)12/h7-10,14-16H,4-5H2,1-3H3 1056.0;460.0;1256.0;696.0;696.0;696.0;1056.0;696.0 2 41.0388:[C]([C])[C];45.0334:[C]([C])=O;69.0336:[C]([C][C][C])[O];87.0439:C([C])(=O)O[C][C];105.0546:[C]([C])([O])O[C]O[C];131.0719:C([C])(=O)O[C]([C])[C][C][O];155.0701:C([C])(=O)OC1([C])[C][C][C]([C]1)[O];173.0811:C([C])(=O)OC1([C])[C][C]([C]([C]1)[O])[O] 276.12090298000004 CNP0333964 C12H20O7 41.0388:[C3H5]+;45.0334:[C2H3O+H]+H+;69.0336:[C4H7O-2H]+;87.0439:[C4H6O2]+H+;105.0546:[C4H8O3]+H+;131.0719:[C6H10O3]+H+;155.0701:[C8H10O3]+H+;173.0811:[C8H12O4]+H+ UHFFFAOYSA GWGHMCJQYGRQOT 93.0993630174165 41.0388_43.6;45.0334_43.6;69.0336_399.6;87.0439_999.0;105.0546_390.5;131.0719_72.7;155.0701_118.1;173.0811_85.4 8 10 484 484_CNP0333964 0.011707611257069038 0.7408811243864646 InChI=1S/C12H20O7/c1-12(3-2-6(14)4-12)19-11-10(17)9(16)8(15)7(5-13)18-11/h2-3,6-11,13-17H,4-5H2,1H3 1056.0;696.0;796.0;1056.0;708.0;1768.0;808.0;708.0 2 41.0388:[C]([C])[C];45.0334:[C]([C])[O];69.0336:[C]=[C][C]([C])[O];87.0439:[C]([C][C]([C])[O])[O];105.0546:[C]([C][O])[C]([C][O])[O];131.0719:[C]([C]C([C])([C])O[C][O])[O];155.0701:[C]1=[C][C]([C]C1([C])O[C][C][O])[O];173.0811:[C]1=[C][C]([C]C1([C])O[C]([C][O])[O])[O] 276.12090298000004 CNP0426141 C12H20O7 41.0388:[C3H5]+;45.0334:[C2H4O]+H+;69.0336:[C4H6O-H]+;87.0439:[C4H7O2]+;105.0546:[C4H8O3]+H+;131.0719:[C6H9O3+H]+H+;155.0701:[C8H12O3-H]+;173.0811:[C8H12O4]+H+ UHFFFAOYSA UFZWDZHJFRAKDR 88.5565017897852 41.0388_43.6;45.0334_43.6;69.0336_399.6;87.0439_999.0;105.0546_390.5;131.0719_72.7;155.0701_118.1;173.0811_85.4 8 10 484 484_CNP0426141 0.011394901883911006 0.7401382475767733 InChI=1S/C12H20O7/c13-5-8-9(15)10(16)11(17)12(19-8)18-7-4-2-1-3-6(7)14/h2,4,6-17H,1,3,5H2 696.0;696.0;1056.0;1056.0;708.0;1404.0;808.0;708.0 2 41.0388:[C]([C])=[C];45.0334:[C]([C])[O];69.0336:[C](=[C])[C][C][O];87.0439:[C]([C])[C]([C][O])[O];105.0546:[C]([C][O])[C]([C][O])[O];131.0719:[C]([C])[C]([C]O[C][C][O])[O];155.0701:[C]=1[C][C][C]([C]([C]1)O[C][C][O])[O];173.0811:[C]=1[C][C][C]([C]([C]1)O[C]([C][O])[O])[O] 276.12090298000004 CNP0270307 C12H20O7 41.0388:[C3H4]+H+;45.0334:[C2H4O]+H+;69.0336:[C4H5O]+;87.0439:[C4H7O2]+;105.0546:[C4H8O3]+H+;131.0719:[C6H10O3]+H+;155.0701:[C8H12O3-H]+;173.0811:[C8H12O4]+H+ UHFFFAOYSA AEDRDGQOEJEODM 88.4677067464758 41.0388_43.6;45.0334_43.6;69.0336_399.6;87.0439_999.0;105.0546_390.5;131.0719_72.7;155.0701_118.1;173.0811_85.4 8 10 484 484_CNP0270307 0.011397653643457954 0.7024399380515943 InChI=1S/C12H20O7/c1-2-3-4-5-8(14)19-12-11(17)10(16)9(15)7(6-13)18-12/h4-5,7,9-13,15-17H,2-3,6H2,1H3 696.0;708.0;708.0;908.0;708.0;808.0;708.0 2 41.0388:[C]([C])=[C];45.0334:[C][C][O];69.0336:[C]([C])=[C][C]=O;87.0439:[C]([C])=[C]C(=O)[O];105.0546:[C]([C][O])[C]([C][O])[O];155.0701:[C]([C])[C][C]=[C]C(=O)O[C][C][O];173.0811:[C]([C])[C][C]=[C]C(=O)O[C]([C][O])[O] 276.12090298 CNP0174847 C12H20O7 41.0388:[C3H4]+H+;45.0334:[C2H4O]+H+;69.0336:[C4H4O]+H+;87.0439:[C4H4O2+2H]+H+;105.0546:[C4H8O3]+H+;155.0701:[C8H12O3-H]+;173.0811:[C8H12O4]+H+ UHFFFAOYSA GVALZBNAMDMDDL 83.9616796591978 41.0388_43.6;45.0334_43.6;69.0336_399.6;87.0439_999.0;105.0546_390.5;155.0701_118.1;173.0811_85.4 7 10 484 484_CNP0174847 0.011176680293855625 0.6913382404707391 InChI=1S/C12H20O7/c1-4-17-9(13)7-12(16,11(15)19-6-3)8-10(14)18-5-2/h16H,4-8H2,1-3H3 360.0;1291.0;348.0;896.0;696.0;808.0 2 45.0334:[C]([C])[O];69.0336:[C]([C])O[C][C];87.0439:[C]([C])OC([C])=O;105.0546:[C]([C])OC([C][O])=O;131.0719:[C]([C])OC(C([C])([C])[O])=O;173.0811:[C]([C])OC([C][C]C(=O)O[C][C])=O 276.12090298000004 CNP0163954 C12H20O7 45.0334:[C2H5O]+;69.0336:[C4H7O-2H]+;87.0439:[C4H7O2]+;105.0546:[C4H6O3+2H]+H+;131.0719:[C6H10O3]+H+;173.0811:[C8H11O4+H]+H+ UHFFFAOYSA DOOTYTYQINUNNV 82.63470901663648 45.0334_43.6;69.0336_399.6;87.0439_999.0;105.0546_390.5;131.0719_72.7;173.0811_85.4 6 10 484 484_CNP0163954 0.011147488621703214 0.6586333345635356 InChI=1S/C15H17NO4/c1-9(17)12-7-11-10(4-5-16(12)2)6-13-15(14(11)18-3)20-8-19-13/h6-7H,4-5,8H2,1-3H3/p+1 1529.0;448.0;653.0;2032.0;1772.0;796.0;2120.0;1684.0 2 41.0388:[C][C][c];45.0334:[C]([C])=O;69.0336:C([C])([C]=[C])=O;87.0439:[c]([c]O[C])O[C];105.0546:[C]1[C][c][c][C]=[C][N+]1[C];149.0229:[c]1[c]c2c(c([c]1)O[C])O[C]O2;155.0701:[c]([C])[c]c1c([c]O[C])O[C]O1;173.0811:[C]1[C]c([c])c([C]=C(C([C])=O)[N+]1[C])[c] 276.12303447609 CNP0062483 C15H18NO4+ 41.0388:[C3H4]+H+;45.0334:[C2H3O+H]+H+;69.0336:[C4H4O]+H+;87.0439:[C4H5O2+H]+H+;105.0546:[C7H9N-2H]+;149.0229:[C8H6O3-H]+;155.0701:[C8H8O3+2H]+H+;173.0811:[C11H12NO-H]+ UHFFFAOYSA OTCQSIWJTHQBFR 78.7255365958862 41.0388_43.6;45.0334_43.6;69.0336_399.6;87.0439_999.0;105.0546_390.5;149.0229_163.5;155.0701_118.1;173.0811_85.4 8 10 484 484_CNP0062483 0.011304906215357492 0.5815374523555019 InChI=1S/C12H20O7/c1-6-9(18-7(2)13)12(4,15)10(16-5)11(17-6)19-8(3)14/h6,9-11,15H,1-5H3 1068.0;460.0;1156.0;796.0;1156.0;1168.0;820.0 2 41.0388:[C]([C])[C];45.0334:[C]([C])=O;69.0336:[C]([C])[C]O[C];87.0439:[C]([C])([C]O[C])[O];131.0719:C([C])(=O)O[C]([C])[C]([C])[O];155.0701:[C]([C])[C](C([C])([C])[O])OC([C])=O;173.0811:[C]1([C])[C](C([C])([C]([C]O1)O[C])[O])[O] 276.12090298000004 CNP0386041 C12H20O7 41.0388:[C3H5]+;45.0334:[C2H3O+H]+H+;69.0336:[C4H6O-H]+;87.0439:[C4H8O2-H]+;131.0719:[C6H9O3+H]+H+;155.0701:[C8H12O3-H]+;173.0811:[C8H14O4-H]+ UHFFFAOYSA YAICZCREBKGRNO 69.51037183326031 41.0388_43.6;45.0334_43.6;69.0336_399.6;87.0439_999.0;131.0719_72.7;155.0701_118.1;173.0811_85.4 7 10 484 484_CNP0386041 0.0103778813785617 0.5375611236547742 InChI=1S/C12H20O7/c1-6-9(15-4)10(16-5)11(18-7(2)13)12(17-6)19-8(3)14/h6,9-12H,1-5H3 1068.0;460.0;796.0;808.0;1168.0;820.0 2 41.0388:[C]([C])[C];45.0334:[C]([C])=O;87.0439:[C]([C]O[C])O[C];131.0719:[C]([C])([C]([C]O[C])O[C])[O];155.0701:[C]([C])[C][C]([C]OC([C])=O)O[C];173.0811:[C]1([C])[C]([C]([C]([C]O1)[O])O[C])O[C] 276.12090298000004 CNP0237062 C12H20O7 41.0388:[C3H4]+H+;45.0334:[C2H3O+H]+H+;87.0439:[C4H8O2-H]+;131.0719:[C6H12O3-H]+;155.0701:[C8H12O3-H]+;173.0811:[C8H14O4-H]+ UHFFFAOYSA WLNMSCDOQSUTAQ 64.25394174871849 41.0388_43.6;45.0334_43.6;87.0439_999.0;131.0719_72.7;155.0701_118.1;173.0811_85.4 6 10 484 484_CNP0237062 0.010076224449659292 0.4391555574738076 InChI=1S/C13H16N4O3/c1-19-8-12(18)15-5-9-6-20-7-11-16-10-3-2-4-14-13(10)17(9)11/h2-4,9H,5-8H2,1H3,(H,15,18) 970.0;348.0;1158.0;1890.0;2286.0;1574.0;1321.0 2 41.0388:[C]([C])[C];45.0334:O([C])[C];69.0336:[C]([C])[C]O[C];105.0546:[c]([c])c1[c]nc([C])n1;131.0719:[C]([C]N=C([C]O[C])[O])[n];155.0701:[C]1([C]N=[C][O])[C]O[C]c([n])n1;173.0811:[c]1[c][c]nc2c1nc([C])n2[C][C][N] 276.122240372 CNP0014965 C13H16N4O3 41.0388:[C3H5]+;45.0334:[C2H5O]+;69.0336:[C4H7O-2H]+;105.0546:[C6H4N2]+H+;131.0719:[C5H9N2O2+H]+H+;155.0701:[C6H8N3O2]+H+;173.0811:[C9H8N4]+H+ UHFFFAOYSA QZWCWHADKRICPZ 52.49165977015389 41.0388_43.6;45.0334_43.6;69.0336_399.6;105.0546_390.5;131.0719_72.7;155.0701_118.1;173.0811_85.4 7 10 484 484_CNP0014965 0.009480179511025954 0.2865282823479015 InChI=1S/C15H17NO4/c1-16(2)7-8-6-11-9-4-3-5-10(9)15(19)20-14(11)13(18)12(8)17/h6,17-18H,3-5,7H2,1-2H3/p+1 796.0;1529.0;1729.0;1920.0 2 41.0388:[C][C][C];69.0336:c([c])([C])[c][O];87.0439:[c]([C])c([c][O])[O];149.0229:c1([C])c([C])c(=O)oc([c]1)[c][O] 276.12303447609 CNP0029703 C15H18NO4+ 41.0388:[C3H6-H]+;69.0336:[C4H4O]+H+;87.0439:[C4H4O2+2H]+H+;149.0229:[C8H5O3]+ UHFFFAOYSA MQVCTHIVDZNWKO 34.248331497956016 41.0388_43.6;69.0336_399.6;87.0439_999.0;149.0229_163.5 4 10 484 484_CNP0029703 0.008583656273726948 0.2046209112596607 InChI=1S/C15H19NO4/c17-13-12-11(14(18)19)10-6-7-15(12,20-10)8-16(13)9-4-2-1-3-5-9/h6-7,9-12H,1-5,8H2,(H,18,19)/p-1 796.0;1361.0;1013.0 2 41.0388:[C]([C])[C];69.0336:[C](=[C])[C]([C])[O];149.0229:[C]1=[C][C]2[C]([C]([C]=O)[C]1O2)[C]=O 276.12413163591003 CNP0272601 C15H18NO4- 41.0388:[C3H6-H]+;69.0336:[C4H4O]+H+;149.0229:[C8H5O3]+ UHFFFAOYSA SDOCVRCDRWCALS 24.45805608720226 41.0388_43.6;69.0336_399.6;149.0229_163.5 3 10 484 484_CNP0272601 0.008070704915096288 1.0 InChI=1S/C30H34N2O7/c1-18-22-9-11-25(38-3)19(2)27(22)39-30(37)23(18)10-12-26(33)32-15-13-21(14-16-32)28(34)31-24(29(35)36)17-20-7-5-4-6-8-20/h4-9,11,21,24H,10,12-17H2,1-3H3,(H,31,34)(H,35,36) 1156.0;1520.0;653.0;1001.0;1044.0;1539.0;696.0;1158.0;710.0;1101.0;696.0;1366.0;1466.0;1672.0;1772.0;896.0 2 69.0334:[c]([C])[c]c=O;87.0437:[C][C][c]c(=O)o;155.0704:[C]1[C][C]([C][C]N1[C]=O)C(=[N])[O];156.0734:[C][C][C]C(=N[C]([C])C(=O)[O])[O];173.0811:[c]1[c][c][c]c([c]1)[C][C]N=C([C][C])[O];191.0913:[c]1[c][c][c]c([c]1)[C][C]([C][O])N=C([C])[O];241.1068:[C]1[C][C]([C][C]N1C([C])=O)C(=N[C]([C])C(=O)[O])[O];259.1176:[c]1[c][c][c]c([c]1)[C][C](C(=O)[O])N=C([C]([C])[C][C][N])[O];260.1189:[c]1[c][c][c]c([c]1)[C][C](C(=O)[O])N=C([C]([C][C])[C][C])[O];277.1288:[c]1[c][c][c]c([c]1)[C][C](C(=O)[O])N=C([C][C][C][N][C]=O)[O];327.1422:[c]1[c]c2[c]c([C][C]C(N3[C][C][C][C][C]3)=O)c(=O)oc2c([C])c1O[C];345.1553:[c]1[c]c2c([C])c([C][C]C([N][C][C][C][C][O])=O)c(=O)oc2c([C])c1O[C];346.1582:[c]1[c]c2c([C])c([C][C]C([N][C][C][C][C][O])=O)c(=O)oc2c([C])c1O[C];363.1642:[C]([C]c1c([C])[c][c]oc1=O)C(N2[C][C][C]([C][C]2)C(=N[C]([C])C(=O)[O])[O])=O;364.1676:[C]([C]c1c([C])[c][c]oc1=O)C(N2[C][C][C]([C][C]2)C(=N[C]([C])C(=O)[O])[O])=O;431.1917:[c]1[c]c2[c]c([C][C]C(N3[C][C][C]([C][C]3)C(=N[C]C(=O)[O])[O])=O)c(=O)oc2c([C])c1O[C] 534.236601428 CNP0153492 C30H34N2O7 69.0334:[C4H3O+H]+H+;87.0437:[C4H4O2+2H]+H+;155.0704:[C7H10N2O2]+H+;156.0734:[C7H10NO3]+;173.0811:[C11H11NO]+;191.0913:[C11H11NO2+H]+H+;241.1068:[C11H16N2O4]+H+;259.1176:[C14H17N2O3-2H]+;260.1189:[C15H19NO3-H]+;277.1288:[C14H15N2O4+H]+H+;327.1422:[C19H21NO4]+;345.1553:[C19H21NO5+H]+H+;346.1582:[C19H21NO5+2H]+H+;363.1642:[C18H21N2O6+H]+H+;364.1676:[C18H21N2O6+2H]+H+;431.1917:[C22H24N2O7+2H]+H+ UHFFFAOYSA UDDLQPQKIJUXHP 206.30485114012737 69.0334_338.1;87.0437_345.8;155.0704_999.0;156.0734_64.6;173.0811_338.1;191.0913_146.0;241.1068_307.4;259.1176_376.5;260.1189_84.5;277.1288_169.1;327.1422_63.8;345.1553_107.6;346.1582_52.3;363.1642_161.4;364.1676_40.0;431.1917_51.5 16 18 651 651_CNP0153492 1.0 0.9961369740842736 InChI=1S/C32H30N4O4/c1-39-27-17-20-11-14-34(19-21(20)18-28(27)40-2)29(37)13-16-35-26-10-6-4-7-22(26)23-12-15-36-31(30(23)35)33-25-9-5-3-8-24(25)32(36)38/h3-10,17-18H,11-16,19H2,1-2H3 1684.0;1224.0;1573.0;1101.0;1001.0;696.0;405.0;958.0;1058.0;1672.0;1048.0;1056.0;1156.0;696.0;796.0;610.0 2 69.0334:[c]([c])[c]O[C];87.0437:[c]([c]O[C])O[C];105.0549:[c]1[c][c][c]c([c]1)n[C];155.0704:[c]1[c][c]c2c([C][C])[c]n([C])c2[c]1;156.0734:[c]1[c][c]c2c([C][C])[c]n([C])c2[c]1;173.0811:[c]1[c][c]c2c([c]1)n[c]n([C][C])c2=O;191.0913:[C]1[C]c2[c]c(c([c]c2[C][N]1)O[C])O[C];259.1176:[c]1[c][c][c]c([c]1)nc2-c3c([C][C]n2)c4[c][c][c][c]c4n3;260.1189:[c]1[c][c][c]c([c]1)nc2-c3c([C][C]n2)c4[c][c][c][c]c4n3;277.1288:[c]1[c][c]c2c([c]1)nc3-c4c([C][C]n3c2=O)c([c])[c]n4[C][C];327.1422:[c]1[c][c]c2c([c]1)nc3-c4c([C][C]n3c2=O)c5[c][c][c][c]c5n4[C][C][C];345.1553:[c]1[c][c]c2c([C])[c]n([C][C]C(N3[C][C]c4[c][c]c([c]c4[C]3)O[C])=O)c2[c]1;346.1582:[c]1[c][c]c2c([C])[c]n([C][C]C(N3[C][C]c4[c][c]c([c]c4[C]3)O[C])=O)c2[c]1;363.1642:[c]1[c][c]c2[c][c]n([C][C]C(N3[C][C]c4[c]c(c([c]c4[C]3)O[C])O[C])=O)c2[c]1;364.1676:[c]1[c][c]c2[c][c]n([C][C]C(N3[C][C]c4[c]c(c([c]c4[C]3)O[C])O[C])=O)c2[c]1;431.1917:[c]1[c][c]c2c3[C][C]nc(-c3n([C][C]C(N4[C][C]c5[c]c(c([c]c5[C]4)O[C])O[C])=O)c2[c]1)[n] 534.2267054399999 CNP0114605 C32H30N4O4 69.0334:[C4H3O+H]+H+;87.0437:[C4H6O2]+H+;105.0549:[C7H6N]+H+;155.0704:[C11H10N-H]+;156.0734:[C11H10N]+;173.0811:[C10H8N2O]+H+;191.0913:[C11H14NO2-H]+;259.1176:[C17H12N3]+H+;260.1189:[C17H12N3+H]+H+;277.1288:[C17H13N3O+H]+H+;327.1422:[C21H16N3O]+H+;345.1553:[C22H20N2O2]+H+;346.1582:[C22H20N2O2+H]+H+;363.1642:[C22H22N2O3]+H+;364.1676:[C22H22N2O3+H]+H+;431.1917:[C25H26N4O3]+H+ UHFFFAOYSA APVSGGITQDSWML 205.50789015363296 69.0334_338.1;87.0437_345.8;105.0549_45.3;155.0704_999.0;156.0734_64.6;173.0811_338.1;191.0913_146.0;259.1176_376.5;260.1189_84.5;277.1288_169.1;327.1422_63.8;345.1553_107.6;346.1582_52.3;363.1642_161.4;364.1676_40.0;431.1917_51.5 16 18 651 651_CNP0114605 0.00922994003864951 0.9152020460448806 InChI=1S/C28H39NO5S2/c1-15-24-21-9-5-8-20-22(30)12-17-6-4-7-18(17)13-35-36-14-19(29(20)21)10-11-23(24)33-26(15)27-25(32-3)16(2)28(31)34-27/h11,15,17-22,24,30H,4-10,12-14H2,1-3H3/p+1 796.0;2132.0;1404.0;1230.0;1230.0;1230.0;1156.0;1044.0;1044.0;1022.0;1122.0;1080.0;1332.0 2 69.0334:[C]([C])=[C]O[C];155.0704:[C]1([C])[C][C]OC1=C([C]O[C])[O];241.1068:[C]1[C][C][C]2[C][C]=[C][C][C]([C]SS[C])[N+]2[C]1;259.1176:[C]1[C][C][C]([C]S[S])[C]1[C][C]([C][C][C][C][C])[O];260.1189:[C]1[C][C][C]([C]S[S])[C]1[C][C]([C]([C][C][C])[N+])[O];277.1288:[C]([C][C]([C])[N+])=C1[C][C]([C])C(=C2C(=C([C])C(=O)O2)O[C])O1;327.1422:[C]1[C][C][C]2[C]3[C]([C])C(=C4[C]=C([C])C(=O)O4)OC3=[C][C][C][N+]2[C]1[C][O];345.1553:[C]1[C][C][C]2[C]3[C]C(=C4C(=C([C])C(=O)O4)O[C])OC3=[C][C][C][N+]2[C]1[C][O];346.1582:[C]1[C][C][C]2[C]3[C]C(=C4C(=C([C])C(=O)O4)O[C])OC3=[C][C][C][N+]2[C]1[C][O];363.1642:[C]1[C][C][C]2[C]3[C]C(=C4C(=C([C])C(=O)O4)O[C])OC3=[C][C][C]([C][S])[N+]2[C]1;364.1676:[C]1[C][C][C]2[C]3[C]C(=C4C(=C([C])C(=O)O4)O[C])OC3=[C][C][C]([C][S])[N+]2[C]1;426.2607:[C]1[C][C][C][C]1[C][C]([C]2[C][C][C][C]3[C]4[C]([C])C(=C5[C]=C([C])C(=O)O5)OC4=[C][C][C]([C])[N+]23)[O];431.1917:[C]1[C][C][C]2[C]SS[C][C]3[C][C]=C4[C]([C]([C])C(=[C][C])O4)[C]5[C][C][C][C]([C]([C][C]12)[O])[N+]35 534.23424180009 CNP0118862 C28H40NO5S2+ 69.0334:[C4H6O-H]+;155.0704:[C8H8O3+2H]+H+;241.1068:[C12H18NS2]+H+;259.1176:[C13H22OS2]+H+;260.1189:[C12H22NOS2]+;277.1288:[C15H18NO4]+H+;327.1422:[C19H22NO4-H]+;345.1553:[C19H23NO5]+;346.1582:[C19H23NO5]+H+;363.1642:[C19H23NO4S+H]+H+;364.1676:[C19H23NO4S+2H]+H+;426.2607:[C26H34NO4+H]+H+;431.1917:[C24H33NO2S2]+ UHFFFAOYSA UCOQMHRCPBANSQ 188.8106218724291 69.0334_338.1;155.0704_999.0;241.1068_307.4;259.1176_376.5;260.1189_84.5;277.1288_169.1;327.1422_63.8;345.1553_107.6;346.1582_52.3;363.1642_161.4;364.1676_40.0;426.2607_53.8;431.1917_51.5 13 18 651 651_CNP0118862 0.008679406864719902 0.8904111157960298 InChI=1S/C30H34N2O7/c1-17(33)32-22-10-8-19-14-27(37-4)29(38-5)30(39-6)28(19)20-9-11-23(24(34)15-21(20)22)31-16-18-7-12-25(35-2)26(13-18)36-3/h7,9,11-15,22H,8,10,16H2,1-6H3,(H,31,34)(H,32,33) 1224.0;1224.0;1920.0;1920.0;2020.0;1320.0;696.0;1529.0;1573.0;1673.0;1656.0;710.0;796.0;1629.0;1784.0;1529.0;1584.0 2 69.0334:[c]([c])[c]O[C];87.0437:[c]([c]O[C])O[C];105.0549:[c][c]c([c])[C][N][c][c];155.0704:[c][c]c(c([c]O[C])O[C])O[C];156.0734:[c][c]c(c([c]O[C])O[C])O[C];173.0811:[c]([c])[c][N][C]c1[c][c][c]c([c]1)O[C];191.0913:[c]1[c]c([c]c(c1O[C])O[C])[C][N][c][c];241.1068:[C]1[C][c][c]-c2[c][c]c(c([c]c2[C]1N=C([C])[O])=O)[N];259.1176:[C]1[C]c2[c]c(c(c(c2-c([c])[c][C]1[N])O[C])O[C])O[C];260.1189:[C]1[C]c2[c]c(c(c(c2-c([c])[c][C]1[N])O[C])O[C])O[C];277.1288:[C]([C]c1[c]c(c(c(c1-[c])O[C])O[C])O[C])[C]N=C([C])[O];327.1422:[C]1[C]c2[c]c(c(c(c2-c3[c][c]c(c([c]c3[C]1)=O)[N])O[C])O[C])O[C];345.1553:[C]1[C]c2[c]c(c(c(c2-c([c])c([c]c=O)[C]1N=C([C])[O])O[C])O[C])O[C];346.1582:[C]1[C]c([c])[c]-c2[c][c]c(c([c]c2[C]1)=O)[N][C]c3[c][c]c(c([c]3)O[C])O[C];363.1642:[C]1[C][c][c]-c2[c][c]c(c([c]c2[C]1N=C([C])[O])=O)[N][C]c3[c][c][c]c([c]3)O[C];364.1676:[C]1[C]c2[c]c(c(c(c2-c3[c][c]c(c([c]c3[C]1)=O)[N][C][c][c])O[C])O[C])O[C];431.1917:[C]1[C]c2[c]c(c(c(c2-c3[c][c]c(c([c]c3[C]1N=[C][C])=O)[N][C]c([c][c])[c])O[C])O[C])O[C] 534.236601428 CNP0121043 C30H34N2O7 69.0334:[C4H5O]+;87.0437:[C4H6O2]+H+;105.0549:[C7H7N]+;155.0704:[C8H10O3]+H+;156.0734:[C8H10O3+H]+H+;173.0811:[C11H10NO]+H+;191.0913:[C11H13NO2]+;241.1068:[C14H13N2O2]+;259.1176:[C15H16NO3]+H+;260.1189:[C15H16NO3+H]+H+;277.1288:[C15H19NO4]+;327.1422:[C19H19NO4+H]+H+;345.1553:[C19H21NO5+H]+H+;346.1582:[C22H21NO3-H]+;363.1642:[C22H20N2O3+2H]+H+;364.1676:[C22H22NO4]+;431.1917:[C26H26N2O4]+H+ UHFFFAOYSA NCPXGVOURGGSPY 183.69613269781465 69.0334_338.1;87.0437_345.8;105.0549_45.3;155.0704_999.0;156.0734_64.6;173.0811_338.1;191.0913_146.0;241.1068_307.4;259.1176_376.5;260.1189_84.5;277.1288_169.1;327.1422_63.8;345.1553_107.6;346.1582_52.3;363.1642_161.4;364.1676_40.0;431.1917_51.5 17 18 651 651_CNP0121043 0.008775071396447242 0.8878770037579651 InChI=1S/C32H30N4O4/c1-40-21-16-14-19(15-17-21)29-28-24(22-10-4-6-12-25(22)34-28)18-27-31(38)36(32(39)35(27)29)26-13-7-5-11-23(26)30(37)33-20-8-2-3-9-20/h4-7,10-17,20,27,29,34H,2-3,8-9,18H2,1H3,(H,33,37) 1224.0;1684.0;1877.0;1784.0;1101.0;1406.0;1013.0;653.0;753.0;653.0;1835.0;1835.0;1406.0;1306.0;1785.0 2 69.0334:c([c])([c])O[C];105.0549:[C]1[C][C][C]([C]1)N=[C][c];155.0704:[c]1[c][c]c2c([C])c([C][c])nc2[c]1;156.0734:[C]1[C][C][C]([C]1)N=[C][c][c][c][c][c];173.0811:[c]1[c][c]c([c][c]1)C(=N[C]([C])[C][C])[O];191.0913:[c]1[c]c([c][c]c1O[C])[C][N][C]([C])[C]=O;241.1068:[C]1[C][C][C]([C]1)N=[C]c2[c][c][c][c]c2N([C]=O)[C]=O;259.1176:[C]1[C][C][C]([C]1)N=C(c2[c][c][c][c]c2N([C]=O)[C]=O)[O];260.1189:[C]1[C][C][C]([C]1)N=C(c2[c][c][c][c]c2N([C]=O)[C]=O)[O];277.1288:[c]1[c][c]c2c3[C][C][N][C](c4[c][c]c([c][c]4)O[C])c3nc2[c]1;345.1553:[C]1[C][C][C]([C]1)N=C(c2[c][c][c][c]c2[N]C([C][C][c]c3[c][c][c][c][c]3)=O)[O];346.1582:[C]1[C][C][C]([C]1)N=C(c2[c][c][c][c]c2[N]C([C][C][c]c3[c][c][c][c][c]3)=O)[O];363.1642:[c]1[c][c]c(c([c]1)[N]C([N][C]c2[c][c]c([c][c]2)O[C])=O)C(=N[C]([C][C])[C][C])[O];364.1676:[c]1[c][c]c(c([c]1)[N]C([N][C]c2[c][c]c([c][c]2)O[C])=O)C(=N[C]([C][C])[C][C])[O];431.1917:[C]1[C][C][C]([C]1)N=C(c2[c][c][c][c]c2N3C([C]4[C][c][c][C](c5[c][c]c([c][c]5)[O])N4C3=O)=O)[O] 534.2267054399999 CNP0180879 C32H30N4O4 69.0334:[C4H5O]+;105.0549:[C7H8N-H]+;155.0704:[C11H8N]+H+;156.0734:[C11H12N-2H]+;173.0811:[C11H12NO-H]+;191.0913:[C11H11NO2+H]+H+;241.1068:[C14H12N2O2]+H+;259.1176:[C14H14N2O3]+H+;260.1189:[C14H14N2O3+H]+H+;277.1288:[C18H16N2O]+H+;345.1553:[C22H21N2O2]+;346.1582:[C22H21N2O2]+H+;363.1642:[C21H22N3O3-H]+;364.1676:[C21H22N3O3]+;431.1917:[C25H22N3O4+2H]+H+ UHFFFAOYSA UMJNAFLRSPSKHB 183.1733330910293 69.0334_338.1;105.0549_45.3;155.0704_999.0;156.0734_64.6;173.0811_338.1;191.0913_146.0;241.1068_307.4;259.1176_376.5;260.1189_84.5;277.1288_169.1;345.1553_107.6;346.1582_52.3;363.1642_161.4;364.1676_40.0;431.1917_51.5 15 18 651 651_CNP0180879 0.008866854258637763 0.8878770037579651 InChI=1S/C32H30N4O4/c1-40-21-12-8-9-19(17-21)29-28-24(22-13-4-6-15-25(22)34-28)18-27-31(38)36(32(39)35(27)29)26-16-7-5-14-23(26)30(37)33-20-10-2-3-11-20/h4-9,12-17,20,27,29,34H,2-3,10-11,18H2,1H3,(H,33,37) 1224.0;1684.0;1877.0;1784.0;1101.0;1406.0;1013.0;653.0;753.0;653.0;1835.0;1835.0;1406.0;1306.0;1785.0 2 69.0334:[c]([c])[c]O[C];105.0549:[C]1[C][C][C]([C]1)N=[C][c];155.0704:[c]1[c][c]c2c([C])c([C][c])nc2[c]1;156.0734:[C]1[C][C][C]([C]1)N=[C][c][c][c][c][c];173.0811:[c]1[c][c]c([c][c]1)C(=N[C]([C])[C][C])[O];191.0913:[c]1[c][c]c([c]c1[C][N][C]([C])[C]=O)O[C];241.1068:[C]1[C][C][C]([C]1)N=[C]c2[c][c][c][c]c2N([C]=O)[C]=O;259.1176:[C]1[C][C][C]([C]1)N=C(c2[c][c][c][c]c2N([C]=O)[C]=O)[O];260.1189:[C]1[C][C][C]([C]1)N=C(c2[c][c][c][c]c2N([C]=O)[C]=O)[O];277.1288:[c]1[c][c]c2c3[C][C][N][C](c4[c][c][c]c([c]4)O[C])c3nc2[c]1;345.1553:[C]1[C][C][C]([C]1)N=C(c2[c][c][c][c]c2[N]C([C][C][c]c3[c][c][c][c][c]3)=O)[O];346.1582:[C]1[C][C][C]([C]1)N=C(c2[c][c][c][c]c2[N]C([C][C][c]c3[c][c][c][c][c]3)=O)[O];363.1642:[c]1[c][c]c(c([c]1)[N]C([N][C]c2[c][c][c]c([c]2)O[C])=O)C(=N[C]([C][C])[C][C])[O];364.1676:[c]1[c][c]c(c([c]1)[N]C([N][C]c2[c][c][c]c([c]2)O[C])=O)C(=N[C]([C][C])[C][C])[O];431.1917:[C]1[C][C][C]([C]1)N=C(c2[c][c][c][c]c2N3C([C]4[C][c][c][C](c5[c][c][c]c([c]5)[O])N4C3=O)=O)[O] 534.2267054399999 CNP0387339 C32H30N4O4 69.0334:[C4H5O]+;105.0549:[C7H8N-H]+;155.0704:[C11H8N]+H+;156.0734:[C11H12N-2H]+;173.0811:[C11H12NO-H]+;191.0913:[C11H11NO2+H]+H+;241.1068:[C14H12N2O2]+H+;259.1176:[C14H14N2O3]+H+;260.1189:[C14H14N2O3+H]+H+;277.1288:[C18H16N2O]+H+;345.1553:[C22H21N2O2]+;346.1582:[C22H21N2O2]+H+;363.1642:[C21H22N3O3-H]+;364.1676:[C21H22N3O3]+;431.1917:[C25H22N3O4+2H]+H+ UHFFFAOYSA MFPUNTNOIQLJDE 183.1733330910293 69.0334_338.1;105.0549_45.3;155.0704_999.0;156.0734_64.6;173.0811_338.1;191.0913_146.0;241.1068_307.4;259.1176_376.5;260.1189_84.5;277.1288_169.1;345.1553_107.6;346.1582_52.3;363.1642_161.4;364.1676_40.0;431.1917_51.5 15 18 651 651_CNP0387339 0.00886261173602792 0.8843742809850561 InChI=1S/C30H34N2O7/c1-17(33)32-22-12-10-18-14-26(36-3)29(38-5)30(39-6)27(18)20-11-13-23(24(34)15-21(20)22)31-16-19-8-7-9-25(35-2)28(19)37-4/h7-9,11,13-15,22H,10,12,16H2,1-6H3,(H,31,34)(H,32,33) 1224.0;1224.0;1920.0;2184.0;2284.0;1320.0;696.0;1529.0;1573.0;1673.0;1772.0;710.0;796.0;1629.0;1784.0;1529.0;1584.0 2 69.0334:[c]([c])[c]O[C];87.0437:[c]([c]O[C])O[C];105.0549:[c]([c][c])[c][C][N][c][c];155.0704:[c][c]c(c([c]O[C])O[C])O[C];156.0734:[c][c]c(c([c]O[C])O[C])O[C];173.0811:[c]1[c][c][c]c(c1[C][N][c][c][c])O[C];191.0913:[c]1[c][c]c(c(c1[C][N][c][c])O[C])O[C];241.1068:[C]1[C][c][c]-c2[c][c]c(c([c]c2[C]1N=C([C])[O])=O)[N];259.1176:[C]1[C]c2[c]c(c(c(c2-c([c])[c][C]1[N])O[C])O[C])O[C];260.1189:[C]1[C]c2[c]c(c(c(c2-c([c])[c][C]1[N])O[C])O[C])O[C];277.1288:[C]1[C]c2[c]c(c(c(c2-[c][c][C]1N=[C][O])O[C])O[C])O[C];327.1422:[C]1[C]c2[c]c(c(c(c2-c3[c][c]c(c([c]c3[C]1)=O)[N])O[C])O[C])O[C];345.1553:[C]1[C]c2[c]c(c(c(c2-c([c])c([c]c=O)[C]1N=C([C])[O])O[C])O[C])O[C];346.1582:[c]1[c][c]c(c(c1[C][N]c2[c][c]c-3c([c]c2=O)[C][C][C]c([c])[c]3)O[C])O[C];363.1642:[c]1[c][c][c]c(c1[C][N]c2[c][c]c-3c([c]c2=O)[C]([C][C][c][c]3)N=C([C])[O])O[C];364.1676:[C]1[C]c2[c]c(c(c(c2-c3[c][c]c(c([c]c3[C]1)=O)[N][C][c][c])O[C])O[C])O[C];431.1917:[c]([c][c])[c][C][N]c1[c][c]c-2c([c]c1=O)[C]([C][C]c3[c]c(c(c(c32)O[C])O[C])O[C])N=[C][C] 534.236601428 CNP0180342 C30H34N2O7 69.0334:[C4H5O]+;87.0437:[C4H6O2]+H+;105.0549:[C7H7N]+;155.0704:[C8H10O3]+H+;156.0734:[C8H10O3+H]+H+;173.0811:[C11H10NO]+H+;191.0913:[C11H13NO2]+;241.1068:[C14H13N2O2]+;259.1176:[C15H16NO3]+H+;260.1189:[C15H16NO3+H]+H+;277.1288:[C15H16NO4+2H]+H+;327.1422:[C19H19NO4+H]+H+;345.1553:[C19H21NO5+H]+H+;346.1582:[C22H21NO3-H]+;363.1642:[C22H20N2O3+2H]+H+;364.1676:[C22H22NO4]+;431.1917:[C26H26N2O4]+H+ UHFFFAOYSA MMJWKACFDUVCPR 182.4507043907792 69.0334_338.1;87.0437_345.8;105.0549_45.3;155.0704_999.0;156.0734_64.6;173.0811_338.1;191.0913_146.0;241.1068_307.4;259.1176_376.5;260.1189_84.5;277.1288_169.1;327.1422_63.8;345.1553_107.6;346.1582_52.3;363.1642_161.4;364.1676_40.0;431.1917_51.5 17 18 651 651_CNP0180342 0.008742494643713612 0.8721629636070485 InChI=1S/C32H30N4O4/c1-40-23-10-6-7-20(17-23)29-28-25(24-11-4-5-12-26(24)34-28)18-27-31(38)35(32(39)36(27)29)22-15-13-19(14-16-22)30(37)33-21-8-2-3-9-21/h4-7,10-17,21,27,29,34H,2-3,8-9,18H2,1H3,(H,33,37) 1224.0;2020.0;1877.0;1977.0;1101.0;1406.0;1496.0;653.0;753.0;653.0;1835.0;1835.0;1406.0;1306.0;1785.0 2 69.0334:[c]([c])[c]O[C];105.0549:[c]1[c][c][c]c([c]1)n[c];155.0704:[c]1[c][c]c2c([C])c([C][c])nc2[c]1;156.0734:[c]1[c][c]c2c([C])c([C][c])nc2[c]1;173.0811:[C]([C])[C]([C])[N]C(c1[c][c][c][c][c]1)=O;191.0913:[c]1[c][c]c([c]c1[C][N][C]([C])[C]=O)O[C];241.1068:[C]1[C][C][C]([C]1)[N][C]c2[c][c]c([c][c]2)N([C]=O)[C]=O;259.1176:[C]1[C][C][C]([C]1)[N]C(c2[c][c]c([c][c]2)N([C]=O)[C]=O)=O;260.1189:[C]1[C][C][C]([C]1)[N]C(c2[c][c]c([c][c]2)N([C]=O)[C]=O)=O;277.1288:[c]1[c][c]c2c3[C][C][N][C](c4[c][c][c]c([c]4)O[C])c3nc2[c]1;345.1553:[C]1[C][C][C]([C]1)[N]C(c2[c][c]c([c][c]2)[N]C([C][C][c]c3[c][c][c][c][c]3)=O)=O;346.1582:[C]1[C][C][C]([C]1)[N]C(c2[c][c]c([c][c]2)[N]C([C][C][c]c3[c][c][c][c][c]3)=O)=O;363.1642:[c]1[c][c]c([c]c1[C][N]C([N]c2[c][c]c([c][c]2)C([N][C]([C][C])[C][C])=O)=O)O[C];364.1676:[c]1[c][c]c([c]c1[C][N]C([N]c2[c][c]c([c][c]2)C([N][C]([C][C])[C][C])=O)=O)O[C];431.1917:[C]1[C][C][C]([C]1)[N]C(c2[c][c]c([c][c]2)N3C([C]4[C][c][c][C](c5[c][c][c]c([c]5)[O])N4C3=O)=O)=O 534.2267054399999 CNP0236680 C32H30N4O4 69.0334:[C4H5O]+;105.0549:[C7H5N+H]+H+;155.0704:[C11H8N]+H+;156.0734:[C11H8N+H]+H+;173.0811:[C11H12NO-H]+;191.0913:[C11H11NO2+H]+H+;241.1068:[C14H14N2O2-H]+;259.1176:[C14H14N2O3]+H+;260.1189:[C14H14N2O3+H]+H+;277.1288:[C18H16N2O]+H+;345.1553:[C22H21N2O2]+;346.1582:[C22H21N2O2]+H+;363.1642:[C21H22N3O3-H]+;364.1676:[C21H22N3O3]+;431.1917:[C25H22N3O4+2H]+H+ UHFFFAOYSA VRCQNIQHMKDVEF 179.93145037688447 69.0334_338.1;105.0549_45.3;155.0704_999.0;156.0734_64.6;173.0811_338.1;191.0913_146.0;241.1068_307.4;259.1176_376.5;260.1189_84.5;277.1288_169.1;345.1553_107.6;346.1582_52.3;363.1642_161.4;364.1676_40.0;431.1917_51.5 15 18 651 651_CNP0236680 0.008815651556346244 0.8721629636070485 InChI=1S/C32H30N4O4/c1-40-23-16-12-19(13-17-23)29-28-25(24-8-4-5-9-26(24)34-28)18-27-31(38)35(32(39)36(27)29)22-14-10-20(11-15-22)30(37)33-21-6-2-3-7-21/h4-5,8-17,21,27,29,34H,2-3,6-7,18H2,1H3,(H,33,37) 1224.0;2020.0;1877.0;1977.0;1101.0;1406.0;1496.0;653.0;753.0;653.0;1835.0;1835.0;1406.0;1306.0;1785.0 2 69.0334:c([c])([c])O[C];105.0549:[c]1[c][c][c]c([c]1)n[c];155.0704:[c]1[c][c]c2c([C])c([C][c])nc2[c]1;156.0734:[c]1[c][c]c2c([C])c([C][c])nc2[c]1;173.0811:[C]([C])[C]([C])[N]C(c1[c][c][c][c][c]1)=O;191.0913:[c]1[c]c([c][c]c1O[C])[C][N][C]([C])[C]=O;241.1068:[C]1[C][C][C]([C]1)[N][C]c2[c][c]c([c][c]2)N([C]=O)[C]=O;259.1176:[C]1[C][C][C]([C]1)[N]C(c2[c][c]c([c][c]2)N([C]=O)[C]=O)=O;260.1189:[C]1[C][C][C]([C]1)[N]C(c2[c][c]c([c][c]2)N([C]=O)[C]=O)=O;277.1288:[c]1[c][c]c2c3[C][C][N][C](c4[c][c]c([c][c]4)O[C])c3nc2[c]1;345.1553:[C]1[C][C][C]([C]1)[N]C(c2[c][c]c([c][c]2)[N]C([C][C][c]c3[c][c][c][c][c]3)=O)=O;346.1582:[C]1[C][C][C]([C]1)[N]C(c2[c][c]c([c][c]2)[N]C([C][C][c]c3[c][c][c][c][c]3)=O)=O;363.1642:[C]([C])[C]([C][C])[N]C(c1[c][c]c([c][c]1)[N]C([N][C]c2[c][c]c([c][c]2)O[C])=O)=O;364.1676:[C]([C])[C]([C][C])[N]C(c1[c][c]c([c][c]1)[N]C([N][C]c2[c][c]c([c][c]2)O[C])=O)=O;431.1917:[C]1[C][C][C]([C]1)[N]C(c2[c][c]c([c][c]2)N3C([C]4[C][c][c][C](c5[c][c]c([c][c]5)[O])N4C3=O)=O)=O 534.2267054399999 CNP0266218 C32H30N4O4 69.0334:[C4H5O]+;105.0549:[C7H5N+H]+H+;155.0704:[C11H8N]+H+;156.0734:[C11H8N+H]+H+;173.0811:[C11H12NO-H]+;191.0913:[C11H11NO2+H]+H+;241.1068:[C14H14N2O2-H]+;259.1176:[C14H14N2O3]+H+;260.1189:[C14H14N2O3+H]+H+;277.1288:[C18H16N2O]+H+;345.1553:[C22H21N2O2]+;346.1582:[C22H21N2O2]+H+;363.1642:[C21H22N3O3-H]+;364.1676:[C21H22N3O3]+;431.1917:[C25H22N3O4+2H]+H+ UHFFFAOYSA PFJBLGVWYFHDDE 179.93145037688447 69.0334_338.1;105.0549_45.3;155.0704_999.0;156.0734_64.6;173.0811_338.1;191.0913_146.0;241.1068_307.4;259.1176_376.5;260.1189_84.5;277.1288_169.1;345.1553_107.6;346.1582_52.3;363.1642_161.4;364.1676_40.0;431.1917_51.5 15 18 651 651_CNP0266218 0.008819560927459301 0.865052209394056 InChI=1S/C30H34N2O7/c1-18(2)38-22-9-7-20(8-10-22)24(13-28(35)37-3)30-29(36)26(33)12-23(39-30)17-31-14-19-11-21(16-31)25-5-4-6-27(34)32(25)15-19/h4-10,12,18-19,21,24,36H,11,13-17H2,1-3H3 1017.0;696.0;2132.0;1768.0;1158.0;1201.0;1001.0;1001.0;1508.0;696.0;1001.0;1001.0;1508.0;1201.0 2 69.0334:[c][c][c]c=O;87.0437:[C][C]C(=O)O[C];155.0704:[c]([c])[C]([C]C(=O)O[C])[c][c][O];156.0734:c([c]c([c][O])=O)([C]N([C])[C])o;173.0811:[c]1[c][c]c(n2[C][C][C][C]([C][N])c12)=O;241.1068:c1([c]c(c(c([C][C]C(=O)O[C])o1)[O])=O)[C][N][C];259.1176:[C]12[C][C]([C]N([C]1)[C]c3[c]c(c([c]o3)[O])=O)c([c])n[C]2;260.1189:[C]12[C][C]([C]N([C]1)[C]c3[c]c(c([c]o3)[O])=O)c([c])n[C]2;277.1288:[C]12[C][C]([C]N([C]1)[C]c3[c]c(c([c]o3)[O])=O)[c]n([C]2)c=O;327.1422:[c]1[c][c]c(n2[C][C]3[C][C]([C]N([C]3)[C]c4[c]c(c(c([C])o4)[O])=O)c12)=O;345.1553:[C]12[C][C]([C]N([C]1)[C]c3[c]c(c(c([C][C]C(=O)O[C])o3)[O])=O)c([c])n[C]2;346.1582:[C]12[C][C]([C]N([C]1)[C]c3[c]c(c(c([C][C]C(=O)O[C])o3)[O])=O)c([c])n[C]2;363.1642:[C]12[C][C]([C]N([C]1)[C]c3[c]c(c(c([C][C]C(=O)O[C])o3)[O])=O)[c]n([C]2)c=O;431.1917:[c]([c][c])c1[C]2[C][C]([C]N([C]2)[C]c3[c]c(c(c([C]c4[c][c]c([c][c]4)O[C]([C])[C])o3)[O])=O)[C]n1 534.236601428 CNP0353300 C30H34N2O7 69.0334:[C4H3O+H]+H+;87.0437:[C4H6O2]+H+;155.0704:[C8H8O3+2H]+H+;156.0734:[C7H8NO3+H]+H+;173.0811:[C10H11N2O-2H]+;241.1068:[C11H12NO5+2H]+H+;259.1176:[C14H15N2O3]+;260.1189:[C14H15N2O3]+H+;277.1288:[C14H14N2O4+2H]+H+;327.1422:[C18H18N2O4]+H+;345.1553:[C18H21N2O5]+;346.1582:[C18H21N2O5]+H+;363.1642:[C18H20N2O6+2H]+H+;431.1917:[C26H29N2O4-2H]+ UHFFFAOYSA OFDYUIDJOABOBZ 178.464467287479 69.0334_338.1;87.0437_345.8;155.0704_999.0;156.0734_64.6;173.0811_338.1;241.1068_307.4;259.1176_376.5;260.1189_84.5;277.1288_169.1;327.1422_63.8;345.1553_107.6;346.1582_52.3;363.1642_161.4;431.1917_51.5 14 18 651 651_CNP0353300 0.008718597097980405 0.8579101436356205 InChI=1S/C30H34N2O7/c1-20(33)31-24-13-15-25(16-14-24)38-30-27(32-21(2)34)29(37-18-23-11-7-4-8-12-23)28(35)26(39-30)19-36-17-22-9-5-3-6-10-22/h3-16,26-30,35H,17-19H2,1-2H3,(H,31,33)(H,32,34) 1572.0;1056.0;1156.0;1932.0;1920.0;1056.0;696.0;1932.0;2032.0;720.0;1001.0;796.0;1584.0;1584.0;1684.0;908.0 2 69.0334:[c]([c])[C]O[C];87.0437:[C]([C]O[C])[C][O];105.0549:[C]([C]O[C])([C][O])[O];155.0704:[c]([c])c([c])[C]O[C][C]([C][O])[O];156.0734:C([C])(=N[C][C]([C][O])O[C][c])[O];173.0811:[c]1[c][c][c]c([c]1)[C]O[C][C]N=[C][C];191.0913:[c]1[c][c][c]c([c]1)[C]O[C][C]N=C([C])[O];259.1176:[c]1[c][c][c]c([c]1)[C]O[C][C]([C]Oc([c])[c])N=C([C])[O];260.1189:[c]1[c][c][c]c([c]1)[C]O[C][C]([C]Oc([c])[c])N=C([C])[O];277.1288:[c]1[c][c][c]c([c]1)[C]O[C]2[C]([C]O[C]([C])[C]2[O])N=C([C])[O];327.1422:[c]1[c][c][c]c([c]1)[C]O[C][C]O[C]([C]N=C([C])[O])Oc2[c][c][c][c][c]2;345.1553:[c]1[c][c][c]c([c]1)[C]O[C][C]([C][O])O[C]Oc2[c][c]c([c][c]2)N=C([C])[O];346.1582:[c]1[c][c][c]c([c]1)[C]O[C]2[C]([C]O[C]([C]O[C][c][c][c])[C]2[O])N=C([C])[O];363.1642:[c]1[c]c([c][c]c1O[C]2[C]([C][C]([C]([C]O[C][c])O2)[O])N=C([C])[O])N=C([C])[O];364.1676:[c]1[c]c([c][c]c1O[C]2[C]([C][C]([C]([C]O[C][c])O2)[O])N=C([C])[O])N=C([C])[O];431.1917:[c]1[c][c][c]c([c]1)[C]O[C]2[C]([C](Oc3[c][c]c([c][c]3)N=[C][O])O[C]([C][O])[C]2[O])N=C([C])[O] 534.236601428 CNP0375140 C30H34N2O7 69.0334:[C4H5O]+;87.0437:[C4H7O2]+;105.0549:[C4H7O3+H]+H+;155.0704:[C8H10O3]+H+;156.0734:[C7H10NO3]+;173.0811:[C11H10NO]+H+;191.0913:[C11H13NO2]+;259.1176:[C15H16NO3]+H+;260.1189:[C15H16NO3+H]+H+;277.1288:[C15H19NO4]+;327.1422:[C19H20NO4]+H+;345.1553:[C19H21NO5+H]+H+;346.1582:[C19H23NO5]+H+;363.1642:[C18H22N2O6]+H+;364.1676:[C18H22N2O6+H]+H+;431.1917:[C22H24N2O7+2H]+H+ UHFFFAOYSA BRRLZBJNADMRRF 176.99102447435197 69.0334_338.1;87.0437_345.8;105.0549_45.3;155.0704_999.0;156.0734_64.6;173.0811_338.1;191.0913_146.0;259.1176_376.5;260.1189_84.5;277.1288_169.1;327.1422_63.8;345.1553_107.6;346.1582_52.3;363.1642_161.4;364.1676_40.0;431.1917_51.5 16 18 651 651_CNP0375140 0.00848820587362163 0.846788744889552 InChI=1S/C24H38O13/c1-11(26)4-5-14-22(2)6-12(7-23(14,3)37-21(22)31)35-19-17(29)16(28)15(27)13(36-19)8-33-20-18(30)24(32,9-25)10-34-20/h12-20,25,27-30,32H,4-10H2,1-3H3 1044.0;1068.0;708.0;1056.0;1056.0;1144.0;1056.0;1156.0;1256.0;796.0;708.0;808.0;1592.0;708.0 2 69.0334:[C]([C][C]=O)[C];87.0437:[C]([C])[C]([C][O])[O];105.0549:C([C][O])([C])([C][O])[O];155.0704:[C]1([C][C]([C])C(=O)O[C]([C])[C]1)[O];156.0734:[C]1([C][C]([C])C(=O)O[C]([C])[C]1)[O];191.0913:[C]([C])([C])O[C]1[C]([C]([C]([C]O1)[O])[O])[O];241.1068:[C]1([C]C2([C])[C]([C])C([C])([C]1)OC2=O)O[C]([C][O])[O];259.1176:[C]1([C]C2([C])[C]C([C])([C]1)OC2=O)O[C]([C]([C][O])[O])[O];260.1189:[C]1([C]C2([C])[C]C([C])([C]1)OC2=O)O[C]([C]([C][O])[O])[O];327.1422:[C]([C])[C]1C2([C])[C][C]([C]C1([C])OC2=O)O[C]3[C]([C]([C]([C]O3)[O])[O])[O];345.1553:[C]1([C]C2([C])[C]([C])C([C])([C]1)OC2=O)O[C]3[C]([C]([C]([C]([C][O])O3)[O])[O])[O];346.1582:[C]1([C]C2([C])[C]([C])C([C])([C]1)OC2=O)O[C]3[C]([C]([C]([C]([C][O])O3)[O])[O])[O];363.1642:[C]1([C][C]([C])C(=O)O[C]([C])[C]1)O[C]O[C][C]O[C]2[C](C([C][O])([C]O2)[O])[O];431.1917:[C]([C]C([C])=O)[C]1C2([C])[C][C]([C]C1([C])OC2=O)O[C]3[C]([C]([C]([C]([C]O[C][O])O3)[O])[O])[O] 534.2312412759999 CNP0213226 C24H38O13 69.0334:[C4H5O]+;87.0437:[C4H7O2]+;105.0549:[C4H8O3]+H+;155.0704:[C8H11O3]+;156.0734:[C8H11O3]+H+;191.0913:[C8H13O5+H]+H+;241.1068:[C12H17O5]+;259.1176:[C12H17O6+H]+H+;260.1189:[C12H17O6+2H]+H+;327.1422:[C16H24O7-H]+;345.1553:[C16H24O8]+H+;346.1582:[C16H24O8+H]+H+;363.1642:[C16H24O9+2H]+H+;431.1917:[C20H30O10]+H+ UHFFFAOYSA UKQWHHRWCGTADL 174.6966259615743 69.0334_338.1;87.0437_345.8;105.0549_45.3;155.0704_999.0;156.0734_64.6;191.0913_146.0;241.1068_307.4;259.1176_376.5;260.1189_84.5;327.1422_63.8;345.1553_107.6;346.1582_52.3;363.1642_161.4;431.1917_51.5 14 18 651 651_CNP0213226 0.008842254795393582 0.8296155333649713 InChI=1S/C24H34N6O6S/c1-7-11(4)17-24-27-15(9-37-24)21(34)25-12(5)19(32)30-18(13(6)31)22(35)28-16(10(2)3)23-26-14(8-36-23)20(33)29-17/h8-13,16-18,31H,7H2,1-6H3,(H,25,34)(H,28,35)(H,29,33)(H,30,32) 1278.0;918.0;2339.0;753.0;2450.0;610.0;1201.0;1466.0;1013.0;1509.0;1799.0;1070.0;1013.0;710.0;1478.0 2 69.0334:[C]([C])[C][C][O];87.0437:[C]([C])([C][C][O])[O];105.0549:[C]([C])([C])[C][c]n[c][c];155.0704:[C]([C])[C]([C])[C]c1n[c][c]s1;156.0734:[C]([C])[C]([C])[C](c([n])s[c])[N];173.0811:[C]([C])C(=N[C]([C]([C])[O])C(=[N])[O])[O];191.0913:[C]([C])[C]([C])[C]N=C(c1[c]oc([C])n1)[O];241.1068:[C]([C])([C])[C]c1nc([c]s1)C(=N[C]([C])[C][O])[O];277.1288:[C]([C])([C])[C](c1n[c][c]o1)N=C([C]([C][C])N=C([C][C])[O])[O];327.1422:[C]([C])([C])[C](c1nc([c]s1)C(=N[C]([C])C(=N[C][C]([C])[O])[O])[O])[N];345.1553:[C]([C])[C]([C])[C]([c]nc([c])C(=N[C]([C])C(=[N])[O])[O])N=C(c1[c]o[c]n1)[O];346.1582:[C]([C])[C]([C])[C](c1nc([c]s1)C(=[N])[O])N=[C]c2[c]oc([C][C]([C])[C])n2;363.1642:[C]([C])([C])[C](c1nc([c]o1)C(=[N])[O])N=C([C]([C][C])N=C([C]([C])N=[C][O])[O])[O];364.1676:[C]([C])[C]([C])[C](c1nc([c]s1)C(=[N])[O])N=C(c2[c]oc([C][C]([C])[C])n2)[O];431.1917:[C]([C])[C]([C])[C](c1nc([c]s1)C(=N[C]([C])[C]=[N])[O])N=C(c2[c]oc([C]([C]([C])[C])[N])n2)[O] 534.226053808 CNP0164613 C24H34N6O6S 69.0334:[C4H4O]+H+;87.0437:[C4H7O2]+;105.0549:[C7H9N-2H]+;155.0704:[C8H11NS+H]+H+;156.0734:[C7H11N2S]+H+;173.0811:[C7H12N2O3]+H+;191.0913:[C10H13N2O2-2H]+;241.1068:[C11H14N2O2S+2H]+H+;277.1288:[C14H19N3O3]+;327.1422:[C14H20N4O3S+2H]+H+;345.1553:[C16H19N5O4]+;346.1582:[C17H20N4O2S+H]+H+;363.1642:[C16H21N5O5]+;364.1676:[C17H22N4O3S+H]+H+;431.1917:[C20H24N6O3S+2H]+H+ UHFFFAOYSA QZBXXIUSHVFCNF 171.15370911439777 69.0334_338.1;87.0437_345.8;105.0549_45.3;155.0704_999.0;156.0734_64.6;173.0811_338.1;191.0913_146.0;241.1068_307.4;277.1288_169.1;327.1422_63.8;345.1553_107.6;346.1582_52.3;363.1642_161.4;364.1676_40.0;431.1917_51.5 15 18 651 651_CNP0164613 0.008306349687856335 0.8145722019380908 InChI=1S/C32H30N4O4/c1-19-8-10-20(11-9-19)29-28-25(24-6-2-3-7-26(24)34-28)17-27-31(38)35(32(39)36(27)29)22-14-12-21(13-15-22)30(37)33-18-23-5-4-16-40-23/h2-3,6-15,23,27,29,34H,4-5,16-18H2,1H3,(H,33,37) 1201.0;2020.0;1877.0;1977.0;1113.0;1001.0;1630.0;753.0;653.0;1506.0;1834.0;2648.0;1670.0;1570.0;1773.0 2 69.0334:[C]([C])([C])O[C];105.0549:[c]([c])c1[c]c([C])[c]n1;155.0704:[c]1[c][c]c2c([C])c([C][c])nc2[c]1;156.0734:[c]1[c][c]c2c([C])c([C][c])nc2[c]1;173.0811:[C]([C])[C][C][N]C(c1[c][c][c][c][c]1)=O;191.0913:[c]1[c]c([c][c][c]1)C([N][C][C]([C])O[C])=O;241.1068:[c]1[c]c([C])[c][c]c1[C]2[c][c][C][C]3C([N]C(N32)=O)=O;259.1176:[c]1[c][c]c2c3[C][C][N][C](c4[c][c]c([C])[c][c]4)c3nc2[c]1;260.1189:[c]1[c][c]c2c3[C][C][N][C](c4[c][c]c([C])[c][c]4)c3nc2[c]1;277.1288:[c]1[c][c]c2[c]c([C](c3[c][c]c([C])[c][c]3)[N][C][C]=O)nc2[c]1;327.1422:[c]1[c][c]c2c3[C][C](C([N][c][c])=O)[N][C](c4[c][c]c([C])[c][c]4)c3nc2[c]1;345.1553:[c]([c])c1c([c])c2[C][C]3C(N([c][c])C(N3[C](c4[c][c]c([C])[c][c]4)c2n1)=O)=O;363.1642:[C]1[C][C]O[C]1[C][N]C(c2[c][c]c([c][c]2)[N]C([N][C]c3[c][c]c([C])[c][c]3)=O)=O;364.1676:[C]1[C][C]O[C]1[C][N]C(c2[c][c]c([c][c]2)[N]C([N][C]c3[c][c]c([C])[c][c]3)=O)=O;431.1917:[C]1[C][C]O[C]1[C][N]C(c2[c][c]c([c][c]2)N3C([C]4[C][c][c][C](c5[c][c][c][c][c]5)N4C3=O)=O)=O 534.22670544 CNP0311387 C32H30N4O4 69.0334:[C4H7O-2H]+;105.0549:[C7H5N+H]+H+;155.0704:[C11H8N]+H+;156.0734:[C11H8N+H]+H+;173.0811:[C11H12NO-H]+;191.0913:[C11H12NO2]+H+;241.1068:[C14H11N2O2+H]+H+;259.1176:[C18H16N2-H]+;260.1189:[C18H16N2]+;277.1288:[C18H14N2O+2H]+H+;327.1422:[C21H17N3O]+;345.1553:[C21H16N3O2+2H]+H+;363.1642:[C21H22N3O3-H]+;364.1676:[C21H22N3O3]+;431.1917:[C25H22N3O4+2H]+H+ UHFFFAOYSA JHOZNIPWXXSRIM 168.05019686372358 69.0334_338.1;105.0549_45.3;155.0704_999.0;156.0734_64.6;173.0811_338.1;191.0913_146.0;241.1068_307.4;259.1176_376.5;260.1189_84.5;277.1288_169.1;327.1422_63.8;345.1553_107.6;363.1642_161.4;364.1676_40.0;431.1917_51.5 15 18 651 651_CNP0311387 0.008535418655383318 0.8145722019380908 InChI=1S/C32H30N4O4/c1-19-9-2-3-11-21(19)29-28-24(22-12-4-6-14-25(22)34-28)17-27-31(38)36(32(39)35(27)29)26-15-7-5-13-23(26)30(37)33-18-20-10-8-16-40-20/h2-7,9,11-15,20,27,29,34H,8,10,16-18H2,1H3,(H,33,37) 1201.0;2020.0;1877.0;1977.0;1113.0;1001.0;1630.0;753.0;653.0;1506.0;1834.0;2648.0;1670.0;1570.0;1773.0 2 69.0334:[C]([C])([C])O[C];105.0549:[c]([c])c1[c]c([C])[c]n1;155.0704:[c]1[c][c]c2c([C])c([C][c])nc2[c]1;156.0734:[c]1[c][c]c2c([C])c([C][c])nc2[c]1;173.0811:[c]1[c][c]c([c][c]1)C(=N[C][C][C][C])[O];191.0913:[c]1[c][c]c([c][c]1)C(=N[C][C]([C])O[C])[O];241.1068:[c]1[c][c]c([C])c([c]1)[C]2[c][c][C][C]3C([N]C(N32)=O)=O;259.1176:[c]1[c][c]c([C])c([c]1)[C]2c3c([C][C][N]2)c4[c][c][c][c]c4n3;260.1189:[c]1[c][c]c([C])c([c]1)[C]2c3c([C][C][N]2)c4[c][c][c][c]c4n3;277.1288:[c]1[c][c]c([C])c([c]1)[C](c2[c]c3[c][c][c][c]c3n2)[N][C][C]=O;327.1422:[c]1[c][c]c([C])c([c]1)[C]2c3c([C][C](C([N][c][c])=O)[N]2)c4[c][c][c][c]c4n3;345.1553:[c]1[c][c]c2c3[C][C]4C(N([c][c])C(N4[C](c([c][c])c([C])[c])c3nc2[c]1)=O)=O;363.1642:[c]1[c][c]c(c([c]1)[N]C([N][C]c([c][c])c([C])[c][c])=O)C(=N[C][C]2[C][C][C]O2)[O];364.1676:[c]1[c][c]c(c([c]1)[N]C([N][C]c([c][c])c([C])[c][c])=O)C(=N[C][C]2[C][C][C]O2)[O];431.1917:[c]1[c][c][c]c([c]1)[C]2[c][c][C][C]3C(N(c4[c][c][c][c]c4C(=N[C][C]5[C][C][C]O5)[O])C(N32)=O)=O 534.22670544 CNP0316069 C32H30N4O4 69.0334:[C4H7O-2H]+;105.0549:[C7H5N+H]+H+;155.0704:[C11H8N]+H+;156.0734:[C11H8N+H]+H+;173.0811:[C11H12NO-H]+;191.0913:[C11H12NO2]+H+;241.1068:[C14H11N2O2+H]+H+;259.1176:[C18H16N2-H]+;260.1189:[C18H16N2]+;277.1288:[C18H14N2O+2H]+H+;327.1422:[C21H17N3O]+;345.1553:[C21H16N3O2+2H]+H+;363.1642:[C21H22N3O3-H]+;364.1676:[C21H22N3O3]+;431.1917:[C25H22N3O4+2H]+H+ UHFFFAOYSA URTSUOQWJTVIGT 168.05019686372358 69.0334_338.1;105.0549_45.3;155.0704_999.0;156.0734_64.6;173.0811_338.1;191.0913_146.0;241.1068_307.4;259.1176_376.5;260.1189_84.5;277.1288_169.1;327.1422_63.8;345.1553_107.6;363.1642_161.4;364.1676_40.0;431.1917_51.5 15 18 651 651_CNP0316069 0.00849976471906368 0.8145722019380908 InChI=1S/C32H30N4O4/c1-19-12-14-20(15-13-19)29-28-24(22-8-2-4-10-25(22)34-28)17-27-31(38)36(32(39)35(27)29)26-11-5-3-9-23(26)30(37)33-18-21-7-6-16-40-21/h2-5,8-15,21,27,29,34H,6-7,16-18H2,1H3,(H,33,37) 1201.0;2020.0;1877.0;1977.0;1113.0;1001.0;1630.0;753.0;653.0;1506.0;1834.0;2648.0;1670.0;1570.0;1773.0 2 69.0334:[C]([C])([C])O[C];105.0549:[c]([c])c1[c]c([C])[c]n1;155.0704:[c]1[c][c]c2c([C])c([C][c])nc2[c]1;156.0734:[c]1[c][c]c2c([C])c([C][c])nc2[c]1;173.0811:[c]1[c][c]c([c][c]1)C(=N[C][C][C][C])[O];191.0913:[c]1[c][c]c([c][c]1)C(=N[C][C]([C])O[C])[O];241.1068:[c]1[c]c([C])[c][c]c1[C]2[c][c][C][C]3C([N]C(N32)=O)=O;259.1176:[c]1[c][c]c2c3[C][C][N][C](c4[c][c]c([C])[c][c]4)c3nc2[c]1;260.1189:[c]1[c][c]c2c3[C][C][N][C](c4[c][c]c([C])[c][c]4)c3nc2[c]1;277.1288:[c]1[c][c]c2[c]c([C](c3[c][c]c([C])[c][c]3)[N][C][C]=O)nc2[c]1;327.1422:[c]1[c][c]c2c3[C][C](C([N][c][c])=O)[N][C](c4[c][c]c([C])[c][c]4)c3nc2[c]1;345.1553:[c]([c])c1c([c])c2[C][C]3C(N([c][c])C(N3[C](c4[c][c]c([C])[c][c]4)c2n1)=O)=O;363.1642:[c]1[c][c]c(c([c]1)[N]C([N][C]c2[c][c]c([C])[c][c]2)=O)C(=N[C][C]3[C][C][C]O3)[O];364.1676:[c]1[c][c]c(c([c]1)[N]C([N][C]c2[c][c]c([C])[c][c]2)=O)C(=N[C][C]3[C][C][C]O3)[O];431.1917:[c]1[c][c]c(c([c]1)N2C([C]3[C][c][c][C](c4[c][c][c][c][c]4)N3C2=O)=O)C(=N[C][C]5[C][C][C]O5)[O] 534.22670544 CNP0389154 C32H30N4O4 69.0334:[C4H7O-2H]+;105.0549:[C7H5N+H]+H+;155.0704:[C11H8N]+H+;156.0734:[C11H8N+H]+H+;173.0811:[C11H12NO-H]+;191.0913:[C11H12NO2]+H+;241.1068:[C14H11N2O2+H]+H+;259.1176:[C18H16N2-H]+;260.1189:[C18H16N2]+;277.1288:[C18H14N2O+2H]+H+;327.1422:[C21H17N3O]+;345.1553:[C21H16N3O2+2H]+H+;363.1642:[C21H22N3O3-H]+;364.1676:[C21H22N3O3]+;431.1917:[C25H22N3O4+2H]+H+ UHFFFAOYSA ABJXLPSZCPAVNW 168.05019686372358 69.0334_338.1;105.0549_45.3;155.0704_999.0;156.0734_64.6;173.0811_338.1;191.0913_146.0;241.1068_307.4;259.1176_376.5;260.1189_84.5;277.1288_169.1;327.1422_63.8;345.1553_107.6;363.1642_161.4;364.1676_40.0;431.1917_51.5 15 18 651 651_CNP0389154 0.008501669152880276 0.8094317832669923 InChI=1S/C24H38O13/c1-11(26)5-6-24-21(2,3)17(30)12(36-24)7-22(24,4)37-19-16(29)15(28)14(27)13(35-19)8-33-20-18(31)23(32,9-25)10-34-20/h5-6,12-20,25,27-32H,7-10H2,1-4H3 348.0;1068.0;708.0;1144.0;1256.0;1056.0;1056.0;796.0;972.0;972.0;1156.0;1256.0;708.0 2 69.0334:[C]=[C]C([C])=O;87.0437:[C]([C])[C]([C][O])[O];105.0549:C([C][O])([C])([C][O])[O];191.0913:[C]1([C]O[C]([C]([C]1[O])[O])O[C]([C])[C])[O];241.1068:[C]12[C]C([C])([C](C([C])([C])[C]1[O])O2)O[C][C]([C][O])[O];259.1176:[C]12[C]C([C])([C](C([C])([C])[C]1[O])O2)O[C]([C]([C][O])[O])[O];260.1189:[C]12[C]C([C])([C](C([C])([C])[C]1[O])O2)O[C]([C]([C][O])[O])[O];327.1422:[C](=[C])C12C([C])([C])[C]([C]([C]C1([C])O[C]3[C]([C]([C]([C]O3)[O])[O])[O])O2)[O];345.1553:[C]12[C]C([C])(C([C])(C([C])([C])[C]1[O])O2)O[C]3[C]([C]([C]([C]([C][O])O3)[O])[O])[O];346.1582:[C]12[C]C([C])(C([C])(C([C])([C])[C]1[O])O2)O[C]3[C]([C]([C]([C]([C][O])O3)[O])[O])[O];363.1642:[C]12[C]C([C])([C](C([C])([C])[C]1[O])O2)O[C]3[C]([C]([C]([C]([C]O[C][O])O3)[O])[O])[O];364.1676:[C]12[C]C([C])([C](C([C])([C])[C]1[O])O2)O[C]3[C]([C]([C]([C]([C]O[C][O])O3)[O])[O])[O];431.1917:[C](=[C]C([C])=O)C12C([C])([C])[C]([C]([C]C1([C])O[C]3[C]([C]([C]([C]([C]O[C][O])O3)[O])[O])[O])O2)[O] 534.2312412759999 CNP0260146 C24H38O13 69.0334:[C4H5O]+;87.0437:[C4H7O2]+;105.0549:[C4H8O3]+H+;191.0913:[C8H13O5+H]+H+;241.1068:[C12H19O5-2H]+;259.1176:[C12H19O6]+;260.1189:[C12H19O6]+H+;327.1422:[C16H24O7-H]+;345.1553:[C16H25O8]+;346.1582:[C16H25O8]+H+;363.1642:[C16H25O9+H]+H+;364.1676:[C16H25O9+2H]+H+;431.1917:[C20H30O10]+H+ UHFFFAOYSA BEZDWFCNONZRCV 166.9897035549847 69.0334_338.1;87.0437_345.8;105.0549_45.3;191.0913_146.0;241.1068_307.4;259.1176_376.5;260.1189_84.5;327.1422_63.8;345.1553_107.6;346.1582_52.3;363.1642_161.4;364.1676_40.0;431.1917_51.5 13 18 651 651_CNP0260146 0.00822072173788869 0.7771217054109928 InChI=1S/C30H34N2O7/c1-5-31-14-39-22-11-21(35-2)16-6-7-17-27-20(32-12-18(22)26(16)27)10-23-28(17)29(33)19(13-38-23)15-8-24(36-3)30(34)25(9-15)37-4/h8-11,19,29,31-34H,5-7,12-14H2,1-4H3 1572.0;1324.0;1584.0;448.0;1449.0;1529.0;1268.0;1113.0;1920.0;1584.0;708.0;708.0 2 69.0334:[c][c][c]O[C];87.0437:c([c])([c][O])O[C];155.0704:[c]1[c]c(c(c([c]1)O[C])[O])O[C];191.0913:[C]([C])[N][C]Oc1[c]c([c][c]c1[C])O[C];241.1068:[C]1[C]c2c([c]c(c3[C][N]c([c])c([c]1)-c23)O[C])O[C];277.1288:[C]([C])[N][C]Oc1[c][c]c2[C][C]c3c-4c([c][c][c]3)[N][C]c1c24;327.1422:[C]1[C]c2c([c]c(c3[C][N]c4[c]c(c(c1c4-c23)[C][O])[O])O[C][N])O[C];345.1553:[C]([C])[c]c1c([c][c][N][C])O[C][C](c2[c]c(c(c([c]2)O[C])[O])O[C])[C]1[O];346.1582:[C]1[C]c2c([c][c]c3[C][N]c4[c]c5c(c1c4-c23)[C]([C]([C]O5)c([c])[c])[O])O[C];363.1642:[C]([C])[N][C]Oc1[c]c(c2[C][C]c3c-4c([c]c5c3[C][C][C]O5)[N][C]c1c24)O[C];364.1676:[C]([C])[N][C]Oc1[c]c(c2[C][C]c3c-4c([c]c5c3[C][C][C]O5)[N][C]c1c24)O[C];431.1917:[C]([C])[N][C]Oc1[c]c(c2[C][C]c3c-4c([c]c5c3[C][C]([C]O5)[c][c][c]O[C])[N][C]c1c24)O[C] 534.236601428 CNP0109238 C30H34N2O7 69.0334:[C4H4O]+H+;87.0437:[C4H5O2+H]+H+;155.0704:[C8H9O3+H]+H+;191.0913:[C11H14NO2-H]+;241.1068:[C15H14NO2]+H+;277.1288:[C18H14N2O+2H]+H+;327.1422:[C18H17N2O4+H]+H+;345.1553:[C19H22NO5]+H+;346.1582:[C22H19NO3]+H+;363.1642:[C22H23N2O3]+;364.1676:[C22H23N2O3]+H+;431.1917:[C26H27N2O4]+ UHFFFAOYSA DZNJUGBBPMYXRA 160.32397775257678 69.0334_338.1;87.0437_345.8;155.0704_999.0;191.0913_146.0;241.1068_307.4;277.1288_169.1;327.1422_63.8;345.1553_107.6;346.1582_52.3;363.1642_161.4;364.1676_40.0;431.1917_51.5 12 18 651 651_CNP0109238 0.008213026801713043 0.7463306547871568 InChI=1S/C32H30N4O4/c1-29(2)13-14-34-23(15-19-18-9-5-7-11-21(18)33-26(19)29)28(39)35-24(27(34)38)16-31(40)20-10-6-8-12-22(20)36-30(3,4)25(17-37)32(31,35)36/h5-16,25,33,37,40H,17H2,1-4H3 1201.0;2120.0;1306.0;796.0;1713.0;1713.0;1001.0;1613.0;1613.0;1713.0;1449.0;1539.0;1639.0;1713.0 2 69.0334:[C]([C][O])[C][C];105.0549:[c]([c])c1c([c])[c][c]n1;155.0704:[C]1([C][O])C([C])([C])[N][C]1nc=O;156.0734:[c]1[c][c]c2[c]c([C]([C])[C])nc2[c]1;173.0811:[c]1[c][c]c(c([c]1)[N][C]([C])[C])[C]([C])[O];191.0913:[C](=[C][C]([C])[C])n1[c]c(nc(=[C])c1=O)=O;241.1068:[c]1[c][c]c2c([c]1)N3[C]([C])[C]([C][O])C43C2([C]=cn4)[O];259.1176:[c]1[c][c]c2c([c]1)N3C([C])([C])[C]([C][O])C3([C]2[O])nc=O;260.1189:[c]1[c][c]c2c([c]1)N3C([C])([C])[C]([C][O])C3([C]2[O])nc=O;277.1288:[c]([c])c1c2[C]=cn([C]=[C]C([C])([C])c2nc1[c][c])c(c=[C])=O;345.1553:[C](=[C][C]([C])[C])n1c(=[C])c(n2c(=[C][C](C32[C]([C][O])C([C])([C])[N]3)[O])c1=O)=O;363.1642:[c]1[c][c]c2c([c]1)N3C([C])([C])[C]([C][O])C43C2([C]=c5[c]n([C]=[C])c(=[C])c(n54)=O)[O];364.1676:[c]1[c][c]c2c([c]1)N3C([C])([C])[C]([C][O])C43C2([C]=c5[c]n([C]=[C])c(=[C])c(n54)=O)[O];431.1917:[c]([c])c1c2[C]=c3c(n(c(=[C])c(n3[C]=[C]C([C])([C])c2nc1[c][c])=O)[C]4[C]([C][O])C([C])([C])[N]4)=O 534.22670544 CNP0209512 C32H30N4O4 69.0334:[C4H7O-2H]+;105.0549:[C7H4N+2H]+H+;155.0704:[C7H10N2O2]+H+;156.0734:[C11H11N-H]+;173.0811:[C11H12NO-H]+;191.0913:[C10H9N2O2+H]+H+;241.1068:[C14H13N2O2]+;259.1176:[C14H15N2O3]+;260.1189:[C14H15N2O3]+H+;277.1288:[C18H15N2O+H]+H+;345.1553:[C18H21N3O4+H]+H+;363.1642:[C21H19N3O3+H]+H+;364.1676:[C21H19N3O3+2H]+H+;431.1917:[C25H25N4O3+H]+H+ UHFFFAOYSA IBPSBAXFAWXHPO 153.97163463717817 69.0334_338.1;105.0549_45.3;155.0704_999.0;156.0734_64.6;173.0811_338.1;191.0913_146.0;241.1068_307.4;259.1176_376.5;260.1189_84.5;277.1288_169.1;345.1553_107.6;363.1642_161.4;364.1676_40.0;431.1917_51.5 14 18 651 651_CNP0209512 0.008065912293340425 0.6990567856880293 InChI=1S/C30H29F3N4O2/c1-36-28(16-27(35-36)22-10-9-19-5-2-3-6-20(19)13-22)26-17-37-12-11-21(26)14-25(37)18-39-29(38)34-24-8-4-7-23(15-24)30(31,32)33/h2-10,13,15-16,21,25-26H,11-12,14,17-18H2,1H3,(H,34,38) 1266.0;1201.0;958.0;1572.0;2038.0;853.0;2020.0;348.0;1466.0;1366.0;1381.0;1381.0;2246.0 2 87.0437:[C]([C])[C]O[C][O];105.0549:[C]([C])c1[c][c]nn1[C];155.0704:[C]1[C][C][C][C]([C]OC(=[N])[O])[N]1;156.0734:[c]1[c][c][c][c]c1-c2[c][c]n([C])n2;191.0913:[C]1[C][C]2[C][C]([C]O[C][O])N1[C][C]2[c][c];260.1189:[C]1[C][C]2[C][C]([C]OC(=[N])[O])N1[C][C]2c3[c][c]nn3[C];277.1288:[C]1[C][C][C][C]([C]OC(=N[c][c][c]C(F)(F)F)[O])N1[C];327.1422:[c]1[c][c]c([c]c1C(F)(F)F)N=C([O])O[C][C]2[C][C]3[C][C]N2[C][C]3;345.1553:[c]1[c][c]c2[c][c]c([c]c2[c]1)-c3[c]c([C]4[C][N][C]([C][C]4)[C]O[C][O])n([C])n3;346.1582:[c]1[c][c]c2[c][c]c([c]c2[c]1)-c3[c]c([C]4[C][N][C]([C][C]4)[C]O[C][O])n([C])n3;363.1642:[c]1[c][c]c([c]c1C(F)(F)F)N=[C]O[C][C]2[C][C]3[C][C]N2[C][C]3c([c])n[C];364.1676:[c]1[c][c]c([c]c1C(F)(F)F)N=[C]O[C][C]2[C][C]3[C][C]N2[C][C]3c([c])n[C];431.1917:[c]1[c][c]c([c]c1C(F)(F)F)N=C([O])O[C][C]2[C][C]3[C][C]N2[C][C]3c([c][c]-c([c])[c])n[C] 534.224260828 CNP0129562 C30H29F3N4O2 87.0437:[C4H6O2]+H+;105.0549:[C6H7N2-2H]+;155.0704:[C7H11N2O2]+;156.0734:[C10H7N2]+H+;191.0913:[C11H15NO2-2H]+;260.1189:[C13H18N4O2-2H]+;277.1288:[C12H14F3N2O2+H]+H+;327.1422:[C16H18F3N2O2]+;345.1553:[C21H21N3O2-2H]+;346.1582:[C21H21N3O2-H]+;363.1642:[C19H20F3N3O]+;364.1676:[C19H20F3N3O]+H+;431.1917:[C23H24F3N3O2]+ UHFFFAOYSA COZFDLURHJBMRN 144.2188061098648 87.0437_345.8;105.0549_45.3;155.0704_999.0;156.0734_64.6;191.0913_146.0;260.1189_84.5;277.1288_169.1;327.1422_63.8;345.1553_107.6;346.1582_52.3;363.1642_161.4;364.1676_40.0;431.1917_51.5 13 18 651 651_CNP0129562 0.00776697178343057 0.6683858244947353 InChI=1S/C29H39ClO7/c1-14-12-23(36-24(33)15(14)2)27(4)19-7-6-18-16-13-20(30)29(34)22(32)9-8-21(31)26(29,3)17(16)10-11-28(18,19)25(35-5)37-27/h8-9,16-20,22-23,25,32,34H,6-7,10-13H2,1-5H3 1156.0;1044.0;1592.0;1134.0;1234.0;1756.0;1592.0;1256.0;1392.0;1244.0;1056.0;1156.0;1034.0 2 69.0334:C([C])(=[C])[C]=O;87.0437:[C]([C])O[C]O[C];105.0549:[C]([C][C]Cl)[C][C];155.0704:[C]1=[C]C([C]([C])C([C])([C]1[O])[O])=O;156.0734:[C]1=[C]C([C]([C])C([C])([C]1[O])[O])=O;173.0811:[C]([C])C(=O)O[C][C]([C])O[C]O[C];191.0913:[C]1[C][C](C([C][O])([C]([C])[C]1[C])[O])Cl;241.1068:[C]1=[C]C(C2([C])[C]([C][C])[C][C][C](C2([C]1)[O])Cl)=O;327.1422:[C]1[C][C]2[C]([C][C]Cl)[C][C][C]C23[C]1C([C])([C]O[C]=O)O[C]3O[C];345.1553:[C]1[C][C]2[C][C]([C][C]C23[C]1[C]([C])O[C]3O[C])C4([C])C([C]=[C][C]([C]4[O])[O])=O;363.1642:[C]1[C][C]2[C]([C][C]Cl)[C][C][C]C23[C]1C([C])([C]4[C]C([C])=C([C])C(=O)O4)O[C]3;364.1676:[C]1[C][C]2[C]([C][C]Cl)[C][C][C]C23[C]1C([C])([C]4[C]C([C])=C([C])C(=O)O4)O[C]3;431.1917:[C]1[C][C]2[C]3[C][C]C4([C]([C]=[C]C(C4([C])[C]3[C][C]C25[C]1C([C])([C]O[C]=O)O[C]5O[C])=O)[O])[O] 534.2384312679999 CNP0186321 C29H39ClO7 69.0334:[C4H3O+H]+H+;87.0437:[C4H7O2]+;105.0549:[C5H7Cl+2H]+H+;155.0704:[C8H9O3+H]+H+;156.0734:[C8H9O3+2H]+H+;173.0811:[C8H11O4+H]+H+;191.0913:[C9H13ClO2+2H]+H+;241.1068:[C13H15ClO2+2H]+H+;327.1422:[C17H23ClO4]+H+;345.1553:[C20H27O5-2H]+;363.1642:[C21H27ClO3]+H+;364.1676:[C21H27ClO3+H]+H+;431.1917:[C24H31O7]+ UHFFFAOYSA CZINNIOZEAJCFU 137.89123802655766 69.0334_338.1;87.0437_345.8;105.0549_45.3;155.0704_999.0;156.0734_64.6;173.0811_338.1;191.0913_146.0;241.1068_307.4;327.1422_63.8;345.1553_107.6;363.1642_161.4;364.1676_40.0;431.1917_51.5 13 18 651 651_CNP0186321 0.007583185779900947 0.6151080864780611 InChI=1S/C29H34N4O4S/c1-16(2)23(15-34)32-25(35)22(13-17-14-30-21-12-8-7-9-18(17)21)31-26(36)24-29(3,4)38-28-20-11-6-5-10-19(20)27(37)33(24)28/h5-12,14,16,22-24,28,30,34H,13,15H2,1-4H3,(H,31,36)(H,32,35) 1068.0;1224.0;1161.0;1061.0;918.0;1572.0;968.0;1158.0;1125.0;1801.0 2 105.0549:[c]1[c][c][c]c([c]1)n[c];155.0704:[C]([C])([C])[C]([C][O])N=C([C][N])[O];156.0734:[c]1[c][c]c2c([C][C][N])[c]nc2[c]1;173.0811:[c]1[c][c]c2c([C][C][C][O])[c]nc2[c]1;277.1288:[C]([C])([C])[C]([C][O])N=C([C]([C]c1[c]n[c]c1[c])N=[C][O])[O];345.1553:[c]1[c][c]c2c([c]1)[C]N([C]C(=N[C]([C])C(=N[C]([C][O])[C]([C])[C])[O])[O])C2=O;346.1582:[c]1[c][c]c2c([C][C](C(=[N])[O])N=C([C]3C([C])([C])S[C][N]3)[O])[c]nc2[c]1;363.1642:[c]1[c][c]c2c([C][C](C(=N[C][C][O])[O])N=C([C]C([C])([C])[S])[O])[c]nc2[c]1;364.1676:[C]([C])([C])[C]([C][O])N=C([C]([C]c1[c]n[c]c1[c])N=C([C]C([C])([C])[S])[O])[O];431.1917:[c]1[c][c]c2c([c]1)[C]N([C]C(=N[C]([C]c3[c]nc4[c][c][c][c]c34)C(=N[C][C]([C])[C])[O])[O])C2=O 534.2300765680001 CNP0258281 C29H34N4O4S 105.0549:[C7H6N]+H+;155.0704:[C7H13N2O2-2H]+;156.0734:[C10H9N2-H]+;173.0811:[C11H10NO]+H+;277.1288:[C14H19N3O3]+;345.1553:[C18H22N3O4]+H+;346.1582:[C17H19N4O2S+2H]+H+;363.1642:[C18H22N3O3S+2H]+H+;364.1676:[C18H26N3O3S]+;431.1917:[C25H25N4O3+H]+H+ UHFFFAOYSA GNFSXCKJFKXYTD 126.899782215945 105.0549_45.3;155.0704_999.0;156.0734_64.6;173.0811_338.1;277.1288_169.1;345.1553_107.6;346.1582_52.3;363.1642_161.4;364.1676_40.0;431.1917_51.5 10 18 651 651_CNP0258281 0.00740595569585759 0.6137025972144431 InChI=1S/C30H34N2O7/c1-16-11-19(33)25-21(36-16)14-20-18(26(25)34)13-22(28(2,3)38-20)37-27(35)29(4)23(39-29)15-30(8-5-6-9-30)17-7-10-32-24(31)12-17/h7,10-12,14,22-23,34H,5-6,8-9,13,15H2,1-4H3,(H2,31,32) 708.0;908.0;1168.0;1044.0;1056.0;1056.0;1156.0;1772.0;808.0;708.0;2020.0;2184.0 2 69.0334:[c]([C])[c]c=O;87.0437:C1([C])([C]O1)[C]=O;105.0549:[c]1[c]c([c]c(=[N])n1)[C];155.0704:[C]([C])([C])[C]OC(C1([C])[C]O1)=O;156.0734:[C]([C])([C])[C]OC(C1([C])[C]O1)=O;173.0811:C([C])([C])([C]OC(C1([C])[C]O1)=O)[O];241.1068:c1([C][C](C([C])([C])O[c]1)OC(C2([C])[C]O2)=O)[c][O];259.1176:[C]1[C][C]C([C]1)([C][C]2[C](C(=O)[O])O2)c3[c][c]nc([c]3)=[N];260.1189:[C]1[C][C]C([C]1)([C][C]2[C](C(=O)[O])O2)c3[c][c]nc([c]3)=[N];327.1422:[c]1[c]c([c]c(=[N])n1)[C][C][C]2C([C])(C(=O)O[C]3[C][c][c]OC3([C])[C])O2;345.1553:[C]1[C][C]C([C]1)([C][C]2C([C])(C(=O)O[C]3[C]c(c([c])OC3([C])[C])[c][O])O2)[c];431.1917:[C]1[C][C]C([C]1)([C][C]2C([C])(C(=O)O[C]3[C]c4c([c][c][c][c]4)OC3([C])[C])O2)c5[c][c]nc([c]5)=[N] 534.2366014280001 CNP0010822 C30H34N2O7 69.0334:[C4H4O]+H+;87.0437:[C4H4O2+2H]+H+;105.0549:[C6H5N2]+;155.0704:[C8H11O3]+;156.0734:[C8H11O3]+H+;173.0811:[C8H11O4+H]+H+;241.1068:[C12H14O5+2H]+H+;259.1176:[C14H16N2O3-H]+;260.1189:[C14H16N2O3]+;327.1422:[C18H20N2O4-H]+;345.1553:[C20H25O5]+;431.1917:[C26H28N2O4-H]+ UHFFFAOYSA MEUXYHUJRJWNJR 126.60982296263523 69.0334_338.1;87.0437_345.8;105.0549_45.3;155.0704_999.0;156.0734_64.6;173.0811_338.1;241.1068_307.4;259.1176_376.5;260.1189_84.5;327.1422_63.8;345.1553_107.6;431.1917_51.5 12 18 651 651_CNP0010822 0.007488272154406967 0.5996879634331844 InChI=1S/C30H34N2O7/c1-15-11-19(33)24-20(36-15)14-21-23(25(24)34)18-9-4-5-10-30(28(35)37-26(18)29(2,3)38-21)22(39-30)13-16-7-6-8-17(12-16)27(31)32/h6-8,11-12,14,18,22,26-27,34H,4-5,9-10,13,31-32H2,1-3H3 708.0;1680.0;1168.0;653.0;1056.0;1056.0;1001.0;1932.0;1213.0;1013.0;1013.0;1604.0 2 69.0334:[c]([C])[c]c=O;87.0437:C([C])([C])([C][O])[O];105.0549:[c]1[c][c]c([c][c]1)[C][N];155.0704:[C]([C][C])[C]C1([C]([C])O1)C(=O)[O];156.0734:[C]([C][C])[C]C1([C]([C])O1)C(=O)[O];173.0811:[c]1[c][c]c([c]c1[C][C]2[C]([C])O2)[C][N];191.0913:c([c])([c]c([c])[C]([N])[N])[C][C]1[C]([C]=O)O1;241.1068:[C]([C][C])[C]C1([C]([C]c2[c][c][c]c([c]2)[C][N])O1)[C]=O;259.1176:[C]([C][C])[C]C1([C]([C]c2[c][c][c]c([c]2)[C][N])O1)C(=O)[O];260.1189:[C]([C][C])[C]C1([C]([C]c2[c][c][c]c([c]2)[C][N])O1)C(=O)[O];345.1553:[C]1[C][C][C]2c3c([c]c([c]c3[O])oc([C])[c])OC([C])([C])[C]2OC([C][C]1)=O;431.1917:[C]1[C][C][C]2c3c([c][c][c][c]3)OC([C])([C])[C]2OC(C4([C]1)[C]([C]c5[c][c][c]c([c]5)[C]([N])[N])O4)=O 534.2366014280001 CNP0014610 C30H34N2O7 69.0334:[C4H4O]+H+;87.0437:[C4H7O2]+;105.0549:[C7H6N]+H+;155.0704:[C8H11O3]+;156.0734:[C8H11O3]+H+;173.0811:[C11H11NO]+;191.0913:[C10H11N2O2]+;241.1068:[C15H17NO2-2H]+;259.1176:[C15H17NO3]+;260.1189:[C15H17NO3]+H+;345.1553:[C20H22O5+2H]+H+;431.1917:[C26H28N2O4-H]+ UHFFFAOYSA RDDNHEKZAJMVDR 123.71853602660926 69.0334_338.1;87.0437_345.8;105.0549_45.3;155.0704_999.0;156.0734_64.6;173.0811_338.1;191.0913_146.0;241.1068_307.4;259.1176_376.5;260.1189_84.5;345.1553_107.6;431.1917_51.5 12 18 651 651_CNP0014610 0.00740333816334022 0.5489244178104572 InChI=1S/C30H29F3N4O2/c1-39-29(38)27-15-23-22-6-2-3-7-24(22)36-28(23)26-14-21(35-17-18-5-4-12-34-16-18)13-25(37(26)27)19-8-10-20(11-9-19)30(31,32)33/h2-12,16,21,25-27,35-36H,13-15,17H2,1H3 1496.0;653.0;908.0;2020.0;1237.0;1337.0;1977.0;753.0;1001.0;1044.0;1044.0 2 69.0334:[C]([C])[C]O[C];87.0437:[C]([C])C(=O)O[C];105.0549:[c]([c])c1[c]c([C])[c]n1;155.0704:[c]1[c]c([c][c]c1[C](F)F)[C][C];156.0734:[c]1[c]c([c][c]c1[C](F)F)[C][C];191.0913:c1([c])c2[C][C](C(=O)O[C])[N][C]c2n[c]1;241.1068:[c]1[c][c]c2c3[C][C](C(=O)O[C])[N][C]([C])c3nc2[c]1;327.1422:[c]1[c]c([c][c]c1C(F)(F)F)[C]2[C][C]([C][C]N2[C]([C])C(=O)O[C])[N];345.1553:[c]1[c][c]c2c3[C][C](C(=O)O[C])N([C]([C])c4[c][c][c][c][c]4)[C]([C])c3nc2[c]1;346.1582:[c]1[c][c]c2c3[C][C](C(=O)O[C])N([C]([C])c4[c][c][c][c][c]4)[C]([C])c3nc2[c]1;431.1917:[c]1[c][c]c2c3[C][C]([C]=O)N4[C]([C][C]([C][C]4c3nc2[c]1)[N][C]c5[c][c][c]n[c]5)c6[c][c][c][c][c]6 534.2242608280001 CNP0003784 C30H29F3N4O2 69.0334:[C4H6O-H]+;87.0437:[C4H6O2]+H+;105.0549:[C7H5N+H]+H+;155.0704:[C9H7F2+H]+H+;156.0734:[C9H7F2+2H]+H+;191.0913:[C10H9N2O2+H]+H+;241.1068:[C14H14N2O2-H]+;327.1422:[C16H18F3N2O2]+;345.1553:[C22H21N2O2]+;346.1582:[C22H21N2O2]+H+;431.1917:[C28H25N4O-2H]+ UHFFFAOYSA VMYFVNQUGCDEFK 113.24577030356744 69.0334_338.1;87.0437_345.8;105.0549_45.3;155.0704_999.0;156.0734_64.6;191.0913_146.0;241.1068_307.4;327.1422_63.8;345.1553_107.6;346.1582_52.3;431.1917_51.5 11 18 651 651_CNP0003784 0.007129061910099542 0.5344489960115801 InChI=1S/C30H34N2O7/c1-4-19(17-7-5-6-8-17)29(36)38-23-14-20-26(35)25-22(34)13-18(15-33)37-28(25)21(27(20)39-30(23,2)3)11-16-9-10-32-24(31)12-16/h4,9-10,12-13,17,23,33,35H,5-8,11,14-15H2,1-3H3,(H2,31,32) 708.0;1168.0;908.0;1834.0;1056.0;1056.0;2184.0;2144.0;2184.0;1156.0;1156.0;1604.0 2 69.0334:[C]([C])=[C][C]=O;87.0437:[C]([C])=[C]C(=O)[O];105.0549:[c][c]c([C][c])[c]c=[N];155.0704:[C]([C])=[C]C(=O)O[C]C([C])([C])[O];156.0734:[C]([C])=[C]C(=O)O[C]C([C])([C])[O];191.0913:[c]1[c]c([C][c][c]o[c][C][O])[c]c(=[N])n1;259.1176:[c]1[c]c([C][c][c]c(c([c][c][C][O])=O)[c][O])[c]c(=[N])n1;260.1189:[c]1[c]c([C]c([c]O[C]([C])[C])[c]o[c][C][O])[c]c(=[N])n1;327.1422:[c]1[c]c([C]c2c3c([C][C](C([C])([C])O3)O[C]=O)c([c][c]2)[O])[c]c(=[N])n1;345.1553:[C]([C])=C([C]1[C][C][C][C]1)C(=O)O[C]2[C]c3c([c]c([c]c3OC2([C])[C])o)[O];364.1676:[C]([C])=C([C]1[C][C][C][C]1)C(=O)O[C]2[C]c3c([c][c]c([C][c][c])c3OC2([C])[C])[O];431.1917:[C]([C])=C([C]1[C][C][C][C]1)C(=O)O[C]2[C]c3[c][c]c(c([C]c4[c][c]nc([c]4)=[N])c3OC2([C])[C])o 534.2366014280001 CNP0025476 C30H34N2O7 69.0334:[C4H4O]+H+;87.0437:[C4H4O2+2H]+H+;105.0549:[C7H6N]+H+;155.0704:[C8H11O3]+;156.0734:[C8H11O3]+H+;191.0913:[C10H10N2O2]+H+;259.1176:[C14H12N2O3+2H]+H+;260.1189:[C14H16N2O3]+;327.1422:[C18H17N2O4+H]+H+;345.1553:[C20H23O5+H]+H+;364.1676:[C23H26O4-2H]+;431.1917:[C26H28N2O4-H]+ UHFFFAOYSA CZKUVJRAQQGTRP 110.25942056415956 69.0334_338.1;87.0437_345.8;105.0549_45.3;155.0704_999.0;156.0734_64.6;191.0913_146.0;259.1176_376.5;260.1189_84.5;327.1422_63.8;345.1553_107.6;364.1676_40.0;431.1917_51.5 12 18 651 651_CNP0025476 0.007111993847197251 0.4787479545299828 InChI=1S/C31H34O8/c1-4-17(2)30(36)38-24-15-22-27(35)26-23(34)14-21(16-32)37-29(26)25(18-9-8-12-20(33)13-18)28(22)39-31(24,3)19-10-6-5-7-11-19/h4,8-9,12-14,19,24,32-33,35H,5-7,10-11,15-16H2,1-3H3 708.0;1168.0;908.0;1056.0;1056.0;908.0;1068.0;1068.0 2 69.0334:C([C])(=[C])[C]=O;87.0437:C([C])(=[C])C(=O)[O];155.0704:[C]([C])=C([C])C(=O)O[C][C]([C])[O];156.0734:[C]([C])=C([C])C(=O)O[C][C]([C])[O];345.1553:[C]1[C][C][C][C]([C]1)C2([C])[C][C]c3c(c4c([c]c([C][O])oc4[c]c3O2)=O)[O];363.1642:[C]1[C][C][C][C]([C]1)C2([C])[C][C]c3c(c(c=O)[c]c(-c4[c][c][c]c([c]4)[O])c3O2)[O];364.1676:[C]1[C][C][C][C]([C]1)C2([C])[C][C]c3c(c(c=O)[c]c(-c4[c][c][c]c([c]4)[O])c3O2)[O];431.1917:[C]([C])=C([C])C(=O)O[C]1[C]c2c([c]c(c(-c3[c][c][c][c][c]3)c2OC1([C])[C]4[C][C][C][C][C]4)o)[O] 534.225368048 CNP0073935 C31H34O8 69.0334:[C4H4O]+H+;87.0437:[C4H4O2+2H]+H+;155.0704:[C8H11O3]+;156.0734:[C8H11O3]+H+;345.1553:[C20H22O5+2H]+H+;363.1642:[C23H23O4]+;364.1676:[C23H23O4]+H+;431.1917:[C27H28O5-H]+ UHFFFAOYSA MCMMNLRSZAHMMD 98.76802549294857 69.0334_338.1;87.0437_345.8;155.0704_999.0;156.0734_64.6;345.1553_107.6;363.1642_161.4;364.1676_40.0;431.1917_51.5 8 18 651 651_CNP0073935 0.006841421212832908 0.4787479545299828 InChI=1S/C30H34N2O7/c1-4-17(2)28(36)38-24-12-20-22(13-23-26(27(20)35)21(34)11-19(16-33)37-23)39-29(24,3)30(9-5-6-10-30)14-18-7-8-25(31)32-15-18/h4,7-8,11,13,15,24,33,35H,5-6,9-10,12,14,16H2,1-3H3,(H2,31,32) 708.0;908.0;1168.0;1056.0;1056.0;908.0;1068.0;1068.0 2 69.0334:C([C])(=[C])[C]=O;87.0437:C([C])(=[C])C(=O)[O];155.0704:[C]([C])=C([C])C(=O)O[C][C]([C])[O];156.0734:[C]([C])=C([C])C(=O)O[C][C]([C])[O];345.1553:[C]1[C][C]C([C]1)([C])C2([C])[C][C]c3c([c]c4c(c([c]c([C][O])o4)=O)c3[O])O2;363.1642:[C]1[C][C]C([C]1)([C]c2[c][c]c(=[N])n[c]2)C3([C])[C][C]c4c([c][c]c(c=O)c4[O])O3;364.1676:[C]1[C][C]C([C]1)([C]c2[c][c]c(=[N])n[c]2)C3([C])[C][C]c4c([c][c]c(c=O)c4[O])O3;431.1917:[C]([C])=C([C])C(=O)O[C]1[C]c2c([c]c([c][c]2)o)OC1([C])C3([C][C][C][C]3)[C]c4[c][c]c(=[N])n[c]4 534.2366014280001 CNP0101500 C30H34N2O7 69.0334:[C4H4O]+H+;87.0437:[C4H4O2+2H]+H+;155.0704:[C8H11O3]+;156.0734:[C8H11O3]+H+;345.1553:[C20H22O5+2H]+H+;363.1642:[C22H23N2O3]+;364.1676:[C22H23N2O3]+H+;431.1917:[C26H28N2O4-H]+ UHFFFAOYSA MLROTTRHDVMYFB 98.76802549294857 69.0334_338.1;87.0437_345.8;155.0704_999.0;156.0734_64.6;345.1553_107.6;363.1642_161.4;364.1676_40.0;431.1917_51.5 8 18 651 651_CNP0101500 0.006873811048707825 0.4571628971885954 InChI=1S/C31H34O8/c1-36-25-15-24-21(20-10-8-16-12-17(32)9-11-19(16)27(20)25)13-23(33)30(39-24)22-14-26(29(35)31(37-2)28(22)34)38-18-6-4-3-5-7-18/h9,11-12,14-15,18,23,30,32-35H,3-8,10,13H2,1-2H3 1224.0;1584.0;1772.0;1672.0;1772.0;2120.0;1604.0;2032.0;2648.0;2548.0 2 69.0334:[c][c]c([c])[O];87.0437:c([c])([c]O[C])[O];155.0704:[c]1[C][C]([C]Oc1[c][c]O[C])[O];156.0734:[c]1[C][C]([C]Oc1[c][c]O[C])[O];173.0811:[C]([C])[C]O[c]c(c([c][O])O[C])[O];241.1068:[C]([C])[C]([C])Oc1[c]c(c(c(c1[O])O[C])[O])[C][O];345.1553:[C]1[C][C][C][C]([C]1)Oc2[c]c(c(c(c2[O])O[C])[O])[C][C]([C][c][c][C][C])[O];363.1642:[C]1[C][C][C][C]([C]1)O[c][c][c][C]2[C]([C]c3c4[C][C][c][c]-c4c([c]c3O2)O[C])[O];364.1676:[C]1[C][C][C][C]([C]1)O[c][c][c][C]2[C]([C]c3c4[C][C][c][c]-c4c([c]c3O2)O[C])[O];431.1917:[C]1[C][C][C][C]([C]1)Oc([c][c][C]2[C]([C]c3c4[C][C]c5[c]c([c][c]c5-c4[c][c]c3O2)[O])[O])[c][O] 534.225368048 CNP0365006 C31H34O8 69.0334:[C4H4O]+H+;87.0437:[C4H4O2+2H]+H+;155.0704:[C8H9O3+H]+H+;156.0734:[C8H9O3+2H]+H+;173.0811:[C8H10O4+2H]+H+;241.1068:[C12H14O5+2H]+H+;345.1553:[C20H26O5-H]+;363.1642:[C23H25O4-2H]+;364.1676:[C23H25O4-H]+;431.1917:[C27H26O5]+H+ UHFFFAOYSA NFMLVSYVHQDSBB 94.31492345128252 69.0334_338.1;87.0437_345.8;155.0704_999.0;156.0734_64.6;173.0811_338.1;241.1068_307.4;345.1553_107.6;363.1642_161.4;364.1676_40.0;431.1917_51.5 10 18 651 651_CNP0365006 0.0066706618454046955 0.455383644631911 InChI=1S/C29H39ClO7/c1-15-11-21(37-24(32)16(15)2)20-14-36-29(35-5)13-19-17(18-8-10-27(20,33)26(18,29)4)12-22(30)28(34)9-6-7-23(31)25(19,28)3/h6-7,17-22,33-34H,8-14H2,1-5H3 696.0;1404.0;1034.0;1156.0;1256.0;1392.0;1392.0;1392.0;1244.0 2 69.0334:[C](=[C][C])[C]=O;87.0437:[C][C][C](O[C])[O];155.0704:[C]=1[C][C]([C][C][O])OC(C1[C])=O;156.0734:[C]=1[C][C]([C][C][O])OC(C1[C])=O;173.0811:[C]1[C][C]([C][C][C]Cl)[C]([C])[C]1[O];241.1068:[C]1=[C][C]C([C]([C][C][C][C][C])Cl)([C]([C])C1=O)[O];327.1422:[C]1=[C][C]C2([C]([C][C]([C][C])[C]([C][C](O[C])O[C])C2([C])C1=O)Cl)[O];345.1553:[C]1[C][C]2[C]([C])[C][C]C3(C2([C])C1([C]([C]O3)[C]4[C][C]=C([C])C(=O)O4)[O])O[C];431.1917:[C]1=[C][C]C2([C][C][C]3[C]4[C][C]C5([C]([C]OC([C][C]3C2([C])C1=O)(C45[C])O[C])[C]O[C]=O)[O])[O] 534.2384312679999 CNP0173496 C29H39ClO7 69.0334:[C4H4O]+H+;87.0437:[C4H6O2]+H+;155.0704:[C8H9O3+H]+H+;156.0734:[C8H9O3+2H]+H+;173.0811:[C9H13ClO]+H+;241.1068:[C13H17ClO2]+H+;327.1422:[C17H23ClO4]+H+;345.1553:[C20H27O5-2H]+;431.1917:[C24H31O7]+ UHFFFAOYSA CQMDERLLDANWCX 93.94785501743506 69.0334_338.1;87.0437_345.8;155.0704_999.0;156.0734_64.6;173.0811_338.1;241.1068_307.4;327.1422_63.8;345.1553_107.6;431.1917_51.5 9 18 651 651_CNP0173496 0.006653688558996701 0.4551051527992978 InChI=1S/C30H34N2O7/c1-20(2)13-9-5-3-4-6-10-14-24(35)31-21-19-30(38,29-28(39-29)27(21)37)18-12-8-7-11-15-25(36)32-26-22(33)16-17-23(26)34/h3-8,10-12,14-15,18-20,28-29,33,38H,9,13,16-17H2,1-2H3,(H,31,35)(H,32,36) 1001.0;1060.0;1320.0;1144.0;1044.0;1308.0;1308.0;696.0;1160.0 2 69.0334:[C][C]C(=[C])[O];87.0437:[C]([C][C][O])[C]=O;173.0811:[C]([C]=[C][C][C])=[C][C]=[C]C([N][C]=[C])=O;191.0913:[C](=[C][C]=[C]C(=N[C]=C([C][C])[O])[O])[C]=[C];259.1176:[C]([C]=[C][C][C][C][C])=[C][C]=[C]C([N][C]C([C]1[C]O1)=O)=O;260.1189:[C]([C]=[C][C][C][C][C])=[C][C]=[C]C([N][C]C([C]1[C]O1)=O)=O;327.1422:[C]([C]=[C][C][C][C][C])=[C][C]=[C]C([N]C1=[C]C([C]=[C])([C]2[C](C1=O)O2)[O])=O;364.1676:[C]([C]=[C][C][C][C][C])=[C][C]=[C]C([N]C1=[C]C([C]=[C][C]=[C][C])([C]2[C](C1=O)O2)[O])=O;431.1917:[C]([C]=[C][C][C][C]([C])[C])=[C][C]=[C]C([N]C1=[C]C([C]=[C][C]=[C][C]=[C][C]=N[C])([C]2[C](C1=O)O2)[O])=O 534.236601428 CNP0304685 C30H34N2O7 69.0334:[C4H5O]+;87.0437:[C4H5O2+H]+H+;173.0811:[C11H12NO-H]+;191.0913:[C11H12NO2]+H+;259.1176:[C15H17NO3]+;260.1189:[C15H17NO3]+H+;327.1422:[C19H21NO4]+;364.1676:[C22H24NO4-2H]+;431.1917:[C26H26N2O4]+H+ UHFFFAOYSA VVOBNOKKAUOIJN 93.89040080136404 69.0334_338.1;87.0437_345.8;173.0811_338.1;191.0913_146.0;259.1176_376.5;260.1189_84.5;327.1422_63.8;364.1676_40.0;431.1917_51.5 9 18 651 651_CNP0304685 0.006568340190945851 0.4457018814231696 InChI=1S/C31H34O8/c1-16(2)12-13-39-22-15-21(32)19(27(35)23(22)26(34)18-10-8-7-9-11-18)14-20-28(36)24(25(33)17(3)4)30(38)31(5,6)29(20)37/h7-12,15,17,32,35,37-38H,13-14H2,1-6H3 808.0;448.0;1672.0;896.0;1408.0;2120.0;2120.0;2020.0 2 69.0334:[C]([C]=[C][C])[O];87.0437:[C]([C])([C][O])[C][O];155.0704:C1([C]=C(C([C])([C])C(=[C]1)[O])[O])=O;156.0734:C([C])([C]=O)=C(C([C])([C])[C][O])[O];345.1553:[C]([C]=C([C])[C])Oc1[c]c(c([C][C]=C([C]([C])[C])[O])c(c1C([c][c])=O)[O])[O];363.1642:[c]1[c][c][c]c([c]1)C(c(c([c])O[C][C]=C([C])[C])c([c][C][C]=C([C]([C])[C])[O])[O])=O;364.1676:[c]1[c][c][c]c([c]1)C(c(c([c])O[C][C]=C([C])[C])c([c][C][C]=C([C]([C])[C])[O])[O])=O;431.1917:[C]([C]=C([C])[C])Oc1[c]c(c([C]C=2C(C(C([C]([C])[C])=O)=C(C([C])([C])C2[O])[O])=O)c([c]1)[O])[O] 534.225368048 CNP0173606 C31H34O8 69.0334:[C4H6O-H]+;87.0437:[C4H5O2+H]+H+;155.0704:[C8H8O3+2H]+H+;156.0734:[C8H10O3+H]+H+;345.1553:[C20H22O5+2H]+H+;363.1642:[C23H25O4-2H]+;364.1676:[C23H25O4-H]+;431.1917:[C24H29O7+H]+H+ UHFFFAOYSA FWISFRPDKDPZRN 91.9504602998817 69.0334_338.1;87.0437_345.8;155.0704_999.0;156.0734_64.6;345.1553_107.6;363.1642_161.4;364.1676_40.0;431.1917_51.5 8 18 651 651_CNP0173606 0.006575820467008592 0.4180952574773289 InChI=1S/C31H34O8/c1-17-14-20-15-23(36-4)30(37-5)28(34)25(20)26-21(16-22(35-3)27(33)31(26)38-6)29(18(17)2)39-24(32)13-12-19-10-8-7-9-11-19/h7-13,15-18,29,33-34H,14H2,1-6H3 1684.0;1144.0;1555.0;2184.0;2284.0;1256.0;1156.0;1056.0 2 69.0334:[c]([c])[c]O[C];87.0437:[C]([C])[C]O[C]=O;155.0704:[c]([C])[c]c(c([c][O])O[C])O[C];156.0734:[c]([C])[c]c(c([c][O])O[C])O[C];345.1553:[C]([C])([C]c1[c]c(c(c(c1-c2[c][c][c]c(c2O[C])[O])[O])O[C])O[C])[C][C];363.1642:[c]1[c][c][c]c([c]1)[C]=[C]C(=O)O[C]([C]([C])[C]([C])[C])c2[c]c([c]c([c]2)O[C])O[C];364.1676:[c]1[c][c][c]c([c]1)[C]=[C]C(=O)O[C]([C]([C])[C]([C])[C])c2[c]c([c]c([c]2)O[C])O[C];431.1917:[C]1([C])[C]c2[c]c(c(c(c2-c3c([c]c(c(c3O[C])[O])O[C])[C]([C]1[C])O[C][C])[O])O[C])O[C] 534.225368048 CNP0255117 C31H34O8 69.0334:[C4H3O+H]+H+;87.0437:[C4H5O2+H]+H+;155.0704:[C8H10O3]+H+;156.0734:[C8H10O3+H]+H+;345.1553:[C20H22O5+2H]+H+;363.1642:[C23H24O4-H]+;364.1676:[C23H24O4]+;431.1917:[C24H28O7+2H]+H+ UHFFFAOYSA ARMDIGLSLFXOQU 86.25507985625356 69.0334_338.1;87.0437_345.8;155.0704_999.0;156.0734_64.6;345.1553_107.6;363.1642_161.4;364.1676_40.0;431.1917_51.5 8 18 651 651_CNP0255117 0.006429359090237405 0.4141140225269493 InChI=1S/C28H38O8S/c1-15-25(30)35-23-13-27(15,3)34-14-19(23)21-8-7-20-18-6-5-16-11-17(36-37(31,32)33)12-24(29)28(16,4)22(18)9-10-26(20,21)2/h5,17-23H,1,6-14H2,2-4H3,(H,31,32,33) 796.0;1056.0;1144.0;696.0;796.0;1044.0;1144.0 2 69.0334:[C]([C])[C][C]=O;87.0437:[C]([C])([C][C]=O)[O];155.0704:C1(=[C])C(=O)O[C][C]C1([C])O[C];156.0734:C1(=[C])C(=O)O[C][C]C1([C])O[C];363.1642:[C]1[C]=C2[C][C]([C]C(C2([C])[C]3[C][C]C4([C])[C]([C][C][C]4[C])[C]13)=O)O[S](=O)=O;364.1676:[C]1[C]=C2[C][C]([C]C(C2([C])[C]3[C][C]C4([C])[C]([C][C][C]4[C])[C]13)=O)O[S](=O)=O;426.2607:[C]1[C]=C([C])C([C])([C]2[C][C]C3([C])[C]([C][C][C]3[C]4[C]OC5([C])[C][C]4OC(C5=[C])=O)[C]12)C([C])=O 534.228739176 CNP0116440 C28H38O8S 69.0334:[C4H5O]+;87.0437:[C4H5O2+H]+H+;155.0704:[C8H10O3]+H+;156.0734:[C8H10O3+H]+H+;363.1642:[C20H26O4S]+H+;364.1676:[C20H26O4S+H]+H+;426.2607:[C27H36O4+H]+H+ UHFFFAOYSA ZDDUGPCPYQIMSQ 85.43373177246164 69.0334_338.1;87.0437_345.8;155.0704_999.0;156.0734_64.6;363.1642_161.4;364.1676_40.0;426.2607_53.8 7 18 651 651_CNP0116440 0.006491225084654727 0.4113098366362416 InChI=1S/C30H34N2O7/c1-19(16-28(10-5-2-6-11-28)21-9-12-32-24(31)15-21)20(18-34)17-29-25(35)22-7-3-4-8-23(22)26(36)30(29,39-29)27(37)38-14-13-33/h3-4,7-9,12,15,33-34H,2,5-6,10-11,13-14,16-18H2,1H3,(H2,31,32) 796.0;696.0;1044.0;1492.0;1392.0;1408.0;1308.0 2 69.0334:[C]([C])=[C][C][O];105.0549:[c]1[c]c([c]c(=[N])n1)[C];345.1553:[c]1[c]c([c]c(=[N])n1)[C]([C])[C]C([C])=C([C][C]2[C](C(=O)O[C][C][O])O2)[C][O];346.1582:[c]1[c]c([c]c(=[N])n1)[C]([C])[C]C([C])=C([C][C]2[C](C(=O)O[C][C][O])O2)[C][O];363.1642:[c]1[c][c]c2c([c]1)C([C]3C([C]C([C][O])=C([C])[C]C4([C][C][C][C][C]4)[c])(C2=O)O3)=O;364.1676:[c]1[c][c]c2c([c]1)C([C]3C([C]C([C][O])=C([C])[C]C4([C][C][C][C][C]4)[c])(C2=O)O3)=O;431.1917:[c]1[c][c]c2c([c]1)C([C]3C([C]C([C][O])=[C][C]C4([C][C][C][C][C]4)c5[c][c]nc([c]5)=[N])(C2=O)O3)=O 534.2366014280001 CNP0067867 C30H34N2O7 69.0334:[C4H6O-H]+;105.0549:[C6H5N2]+;345.1553:[C18H22N2O5-H]+;346.1582:[C18H22N2O5]+;363.1642:[C23H24O4-H]+;364.1676:[C23H24O4]+;431.1917:[C26H26N2O4]+H+ UHFFFAOYSA XBOUNZREPVWDTR 84.85521461970993 69.0334_338.1;105.0549_45.3;345.1553_107.6;346.1582_52.3;363.1642_161.4;364.1676_40.0;431.1917_51.5 7 18 651 651_CNP0067867 0.006435324879013681 0.3987379033874711 InChI=1S/C31H34O8/c1-11-14-7-17(14)27(4)15(11)8-16-12(2)24(32)37-30(16)20(27)10-29(39-35)19-9-18(19)28(5)23(29)22(30)21-13(3)25(33)38-31(21,36-6)26(28)34/h14-15,17-20,26,34-35H,1,7-10H2,2-6H3 1492.0;1392.0;1332.0;1492.0;1392.0;1756.0;1044.0;1044.0 2 69.0334:[C]([C])([C])[C][O];87.0437:[C]([C])[C]([C])O[O];155.0704:[C]1([C][C]1[C]([C])O[O])[C]([C])[C][O];156.0734:[C]1([C][C]1[C]([C])O[O])[C]([C])[C][O];173.0811:[C]([C])C(=O)O[C]([C]([C][C])[O])O[C];363.1642:C1(=[C])[C]2[C][C]2C3([C])[C]1[C]C4=[C]C(=O)OC45[C]3[C]C6([C]7[C][C]7[C]([C])C6=[C]5)O[O];364.1676:C1(=[C])[C]2[C][C]2C3([C])[C]1[C]C4=[C]C(=O)OC45[C]3[C]C6([C]7[C][C]7[C]([C])C6=[C]5)O[O];431.1917:C1(=[C])[C]2[C][C]2C3([C])[C]1[C][C][C]4[C]3[C]C5([C]6[C][C]6C7([C])C5=C4C8=C([C])C(=O)O[C]8[C]7[O])O[O] 534.225368048 CNP0346000 C31H34O8 69.0334:[C4H6O-H]+;87.0437:[C4H6O2]+H+;155.0704:[C8H12O3-H]+;156.0734:[C8H12O3]+;173.0811:[C8H11O4+H]+H+;363.1642:[C23H23O4]+;364.1676:[C23H23O4]+H+;431.1917:[C27H27O5]+ UHFFFAOYSA OZSJWRKCHCLVIP 82.26156380227873 69.0334_338.1;87.0437_345.8;155.0704_999.0;156.0734_64.6;173.0811_338.1;363.1642_161.4;364.1676_40.0;431.1917_51.5 8 18 651 651_CNP0346000 0.006279098264205455 0.3904245860294082 InChI=1S/C31H34O8/c1-11-14-7-17(14)28(4)15(11)8-16-12(2)27(35)38-31(16)20(28)10-30(39-36)19-9-18(19)29(5)24(30)22(31)21(23(32)25(29)33)13(3)26(34)37-6/h14-15,17-20,25,33,36H,1,7-10H2,2-6H3 1144.0;612.0;758.0;1492.0;1392.0;1044.0;1044.0 2 69.0334:[C]([C])=[C][C]=O;87.0437:[C]([C])C(=O)O[C];155.0704:[C]1([C][C]1[C]([C])O[O])[C]([C])[C][O];156.0734:[C]1([C][C]1[C]([C])O[O])[C]([C])[C][O];363.1642:C1(=[C])[C]2[C][C]2C3([C])[C]1[C]C4=[C]C(=O)OC45[C]3[C]C6([C]7[C][C]7[C]([C])C6=[C]5)O[O];364.1676:C1(=[C])[C]2[C][C]2C3([C])[C]1[C]C4=[C]C(=O)OC45[C]3[C]C6([C]7[C][C]7[C]([C])C6=[C]5)O[O];431.1917:C1(=[C])[C]2[C][C]2C3([C])[C]1[C]C4=C([C])C(=O)OC45[C]3[C]C6([C]7[C][C]7C8([C])C6=C5[C]C([C]8[O])=O)[O] 534.225368048 CNP0077263 C31H34O8 69.0334:[C4H3O+H]+H+;87.0437:[C4H6O2]+H+;155.0704:[C8H12O3-H]+;156.0734:[C8H12O3]+;363.1642:[C23H23O4]+;364.1676:[C23H23O4]+H+;431.1917:[C27H26O5]+H+ UHFFFAOYSA CUGZBEHTWRBHKV 80.54648610224292 69.0334_338.1;87.0437_345.8;155.0704_999.0;156.0734_64.6;363.1642_161.4;364.1676_40.0;431.1917_51.5 7 18 651 651_CNP0077263 0.006250272555665977 0.3845694424786245 InChI=1S/C31H34O8/c1-6-16(2)28(35)39-27-19-11-18-20(31(5,25(19)34)22-13-23(32)37-15-30(22,27)4)7-9-29(3)21(18)12-24(33)38-26(29)17-8-10-36-14-17/h6,8,10-12,14,19-20,22,26-27H,7,9,13,15H2,1-5H3 448.0;908.0;1492.0;696.0;1056.0;1056.0 2 69.0334:[c]1[c][c][c]o1;87.0437:C([C])(=[C])C(=O)[O];155.0704:[C]([C])=C([C])C(=O)O[C][C][C]=O;345.1553:[C]([C])=C([C])C(=O)O[C]1[C]2[C]=[C][C]([C])C([C])([C]3[C]C(=O)O[C]C31[C])C2=O;363.1642:[C]1[C][C]2C(=[C][C]3C(C2([C])[C][C]([C])[C]3)=O)C4=[C]C(=O)O[C](c5[c][c]o[c]5)C14[C];364.1676:[C]1[C][C]2C(=[C][C]3C(C2([C])[C][C]([C])[C]3)=O)C4=[C]C(=O)O[C](c5[c][c]o[c]5)C14[C] 534.225368048 CNP0279876 C31H34O8 69.0334:[C4H3O+H]+H+;87.0437:[C4H4O2+2H]+H+;155.0704:[C8H9O3+H]+H+;345.1553:[C20H24O5]+H+;363.1642:[C23H23O4]+;364.1676:[C23H23O4]+H+ UHFFFAOYSA FDUMAJJXYLGAMH 79.33854158359442 69.0334_338.1;87.0437_345.8;155.0704_999.0;345.1553_107.6;363.1642_161.4;364.1676_40.0 6 18 651 651_CNP0279876 0.006264473183077585 0.2227066921798658 InChI=1S/C31H34O8/c1-16(2)8-12-30(13-9-17(3)4)23-25(34)22-21(14-20-19(24(22)33)10-11-29(6,7)39-20)38-26(23)27(35)31(37,28(30)36)15-18(5)32/h8-11,14,33,37H,12-13,15H2,1-7H3 1056.0;696.0;1056.0;708.0 2 69.0334:[C](=[C])[C]([C])[O];87.0437:C([C])([C][C][O])=O;345.1553:[C]([C]=C([C])[C])C1([C][C]=C([C])[C])c(c=O)[c]C(C([C]C([C])=O)(C1=O)[O])=O;431.1917:[C]1=[C]c2c([c]c3c([c]2)c(c(c([C]=O)o3)C([C][C]=C([C])[C])([C][C]=C([C])[C])[C]=O)=O)OC1([C])[C] 534.225368048 CNP0150159 C31H34O8 69.0334:[C4H5O]+;87.0437:[C4H6O2]+H+;345.1553:[C20H24O5]+H+;431.1917:[C27H26O5]+H+ UHFFFAOYSA VDCUEILRTFTERJ 45.94547097807739 69.0334_338.1;87.0437_345.8;345.1553_107.6;431.1917_51.5 4 18 651 651_CNP0150159 0.005606680779123393 0.2131163272112008 InChI=1S/C30H34N2O7/c1-13-25(36)23(15(3)33)27-24(26(13)37)29(4)20(39-27)8-19(34)22(28(29)38)14(2)31-12-21(35)32-30-9-16-5-17(10-30)7-18(6-16)11-30/h8,16-18,31,36-37H,5-7,9-12H2,1-4H3,(H,32,35) 1101.0;1324.0;1584.0;1465.0;1509.0;2120.0 2 69.0334:[C]([C])=[C][C]=O;87.0437:c([C])([c][O])[c][O];155.0704:C([C])(=[C]C([C])=O)[N][C]C(=[N])[O];156.0734:C([C])(=C([C]=O)[C]=O)[N][C][C][O];364.1676:C([C])(=[C]C(C1([C])C(=[C])O[c][c]1)=O)[N][C]C(=NC23[C][C]4[C][C]([C][C]([C]4)[C]2)[C]3)[O];431.1917:C([C])(=C1C([C]=C2C([C])([c]c([c]C([C])=O)O2)C1=O)=O)[N][C][C]=NC34[C][C]5[C][C]([C][C]([C]5)[C]3)[C]4 534.2366014280001 CNP0335004 C30H34N2O7 69.0334:[C4H3O+H]+H+;87.0437:[C4H5O2+H]+H+;155.0704:[C7H8N2O2+2H]+H+;156.0734:[C7H7NO3+2H]+H+;364.1676:[C22H26N2O3-2H]+;431.1917:[C26H27N2O4]+ UHFFFAOYSA ASZJOBBZVRICAY 43.966932160837466 69.0334_338.1;87.0437_345.8;155.0704_999.0;156.0734_64.6;364.1676_40.0;431.1917_51.5 6 18 651 651_CNP0335004 0.005520108248714852 1.0 InChI=1S/C32H33N5O4/c1-20-29(32(41)37(36(20)5)23-11-7-6-8-12-23)33-25(21-15-17-22(18-16-21)34(2)3)19-27(38)28-30(39)24-13-9-10-14-26(24)35(4)31(28)40/h6-18,25,33,39H,19H2,1-5H3 1015.0;610.0;1201.0;1572.0;958.0;958.0;1323.0;1263.0;765.0;665.0;405.0;610.0;1322.0;1148.0;460.0 2 69.0334:[c]([C])[c]c=O;173.0813:[c]1[c][c][c]c([c]1)-n2c([c]c([C])n2)=O;191.0899:[c]1[c][c]c(c([c]1)n[C])c([c]C([C])=O)[O];241.1078:[c]1[c][c][c]c([c]1)-n2c(c(c([C])n2[C])[N][C][c][c])=O;259.1171:[c]1[c]c([c][c]c1N([C])[C])[C]([C]C(c([c][O])c=O)=O)[N];260.1217:[c]1[c]c([c][c]c1N([C])[C])[C]([C]C(c([c][O])c=O)=O)[N];277.1279:[c]1[c][c][c]c([c]1)-nc([c][N][C]c2[c][c]c([c][c]2)N([C])[C])=O;327.1414:[c]1[c]c([c][c]c1N([C])[C])[C]([C]C(c([c][O])c=O)=O)[N]c([c][C])c=O;345.1528:[c]1[c][c]c2c([c]1)n([C])c(c(C([C][C](c3[c][c]c([c][c]3)N([C])[C])[N])=O)[c]2)=O;346.1565:[c]1[c][c]c2c([c]1)n([C])c(c(C([C][C](c3[c][c]c([c][c]3)N([C])[C])[N])=O)[c]2)=O;363.1628:[c]1[c][c]c2c([c]1)n([C])c(c(C([C][C](c3[c][c]c([c][c]3)N([C])[C])[N])=O)c2[O])=O;431.191:[c]1[c][c]c2c([c]1)n([C])c(c(C([C][C](c3[c][c]c([c][c]3)N([C])[C])[N]c([c][C])c=O)=O)c2[O])=O;449.2007:[c]1[c][c]c2c([c]1)n([C])c(c(C([C][C](c3[c][c]c([c][c]3)N([C])[C])[N][c]c(nn[C])=O)=O)c2[O])=O;460.2357:[c]1[c][c]c2c([c]1)n([C])c(c([C][C][C](c3[c][c]c([c][c]3)N([C])[C])[N]c4c([C])n([C])nc4=O)c2[O])=O;535.2401:[c]1[c][c][c]c([c]1)-n2c(c(c([C])n2[C])[N][C]([C]C(c3[c]c4[c][c][c][c]c4n([C])c3=O)=O)c5[c][c]c([c][c]5)N([C])[C])=O 551.253254536 CNP0121742 C32H33N5O4 69.0334:[C4H3O+H]+H+;173.0813:[C10H8N2O]+H+;191.0899:[C11H10NO2+2H]+H+;241.1078:[C14H14N3O]+H+;259.1171:[C14H15N2O3]+;260.1217:[C14H15N2O3]+H+;277.1279:[C17H17N3O-2H]+;327.1414:[C18H18N2O4]+H+;345.1528:[C21H20N3O2-H]+;346.1565:[C21H20N3O2]+;363.1628:[C21H22N3O3-H]+;431.191:[C25H25N3O4]+;449.2007:[C24H25N5O4+H]+H+;460.2357:[C26H28N5O3+H]+H+;535.2401:[C32H31N5O3+H]+H+ UHFFFAOYSA WOYXZSPIKXPEHK 373.5344521080523 69.0334_312.2;173.0813_343.4;191.0899_81.2;241.1078_234.1;259.1171_671.2;260.1217_140.5;277.1279_146.7;327.1414_64.0;345.1528_515.1;346.1565_118.6;363.1628_265.4;431.191_148.3;449.2007_187.3;460.2357_89.0;535.2401_73.4 15 19 652 652_CNP0121742 1.0 0.9407251978378538 InChI=1S/C32H33N5O4/c38-28(33-14-16-34-18-21-17-22(20-34)26-11-5-13-29(39)36(26)19-21)12-6-15-35-30-23-7-1-2-8-24(23)32(41)37(30)27-10-4-3-9-25(27)31(35)40/h1-5,7-11,13,21-22,30H,6,12,14-20H2,(H,33,38) 1017.0;1058.0;958.0;958.0;1323.0;808.0;1191.0;1449.0;665.0;765.0;305.0;1263.0;1349.0;753.0;460.0 2 69.0334:[c][c][c]c=O;87.0442:[C]([C]N=[C][O])[N];155.0702:[C]([C][C][N][C]=O)C(=N[C][C])[O];173.0813:[c]1[c][c]c2c([c]1)C([N][C]2[N][C][C])=O;191.0899:[c]1[c][c]c([c][c]1)C([N][C][C][C][C][O])=O;241.1078:[c]1[c][c]c(n2[C][C]3[C][C]([C]N([C][C]N=[C])[C]3)c12)=O;277.1279:[c]1[c][c]c2c([c]1)C(N3c4[c][c][c][c]c4[C]N([C][C][C])[C]23)=O;327.1414:[c]1[c][c]c2c([c]1)C([N][C]2N([C][C][C]C(=N[C][C]N([C])[C])[O])[C]=O)=O;345.1528:[c]1[c][c]c2c([c]1)C(N3c4[c][c][c][c]c4C(N([C][C][C][C]=N[C][C])[C]23)=O)=O;346.1565:[c]1[c][c]c2c([c]1)C(N3c4[c][c][c][c]c4C(N([C][C][C][C]=N[C][C])[C]23)=O)=O;363.1628:[c]1[c][c]c2c([c]1)C(N3c4[c][c][c][c]c4C(N([C][C][C]C(=N[C][C])[O])[C]23)=O)=O;431.191:[c]1[c][c]c2c([c]1)C(N3c4[c][c][c][c]c4C(N([C][C][C]C(=N[C][C][N][C][C][C][n])[O])[C]23)=O)=O;449.2007:[c]1[c][c]c2c([c]1)C([N][C]2N([C][C][C]C(=N[C][C]N3[C][C]4[C][C]([C]3)c([c])n([C]4)c=O)[O])[C]=O)=O;460.2357:[c]1[c][c]c2c([c]1)C(N3c4[c][c][c][c]c4C(N([C][C][C]C(=N[C][C]N5[C][C]([C][C][C]5)[C])[O])[C]23)=O)=O;535.2401:[c]1[c][c]c2c([c]1)C(N3c4[c][c][c][c]c4C(N([C][C][C][C]=N[C][C]N5[C][C]6[C][C]([C]5)c7[c][c][c]c(n7[C]6)=O)[C]23)=O)=O 551.253254536 CNP0413938 C32H33N5O4 69.0334:[C4H3O+H]+H+;87.0442:[C3H5N2O+H]+H+;155.0702:[C7H11N2O2]+;173.0813:[C10H9N2O]+;191.0899:[C11H11NO2+H]+H+;241.1078:[C14H16N3O-H]+;277.1279:[C18H15N2O+H]+H+;327.1414:[C17H20N4O3-H]+;345.1528:[C21H18N3O2]+H+;346.1565:[C21H18N3O2+H]+H+;363.1628:[C21H20N3O3]+H+;431.191:[C24H25N5O3]+;449.2007:[C24H27N5O4]+;460.2357:[C27H30N4O3+H]+H+;535.2401:[C32H31N5O3+H]+H+ UHFFFAOYSA NFIOGBVHLTZTQB 351.3932713586018 69.0334_312.2;87.0442_281.0;155.0702_999.0;173.0813_343.4;191.0899_81.2;241.1078_234.1;277.1279_146.7;327.1414_64.0;345.1528_515.1;346.1565_118.6;363.1628_265.4;431.191_148.3;449.2007_187.3;460.2357_89.0;535.2401_73.4 15 19 652 652_CNP0413938 0.022457047732456714 0.897939583608538 InChI=1S/C31H37NO8/c32-19-39-28-15-20(8-11-26(28)36)6-9-24(34)18-25(35)10-7-21-14-27(37)30(38)29(16-21)40-31(12-1-2-13-31)22-4-3-5-23(33)17-22/h3-5,8,11,14-17,25,33,35-38H,1-2,6-7,9-10,12-13,18-19,32H2 796.0;696.0;908.0;1572.0;808.0;908.0;1684.0;1584.0;1324.0;1584.0;1584.0;1224.0;1044.0;1584.0;448.0;305.0 2 69.0334:[C]([C])C([C])=O;87.0442:C([C])([C][C][O])=O;155.0702:[C][C]c1[c]c(c(c([c]1)[O])[O])[O];156.0741:[C]([C][c][c]c([c][O])[O])[C]([C])[O];191.0899:[C]([C]c1[c][c][c]c([c]1)O[C][N])C([C])=O;241.1078:[C]([C]c1[c]c(c(c([c]1)[O])[O])[O])[C]([C]C([C])=O)[O];259.1171:[C]([C]c1[c][c]c(c([c]1)O[C][N])[O])C([C][C][C][C][c])=O;260.1217:[C]([C]c1[c][c]c(c([c]1)O[C][N])[O])C([C][C][C][C][c])=O;277.1279:[C]([C]c1[c][c]c(c([c]1)O[C][N])[O])C([C][C]([C][C][c])[O])=O;345.1528:[C]([C]c([c][c])[c][c]O[C][N])C([C][C]([C][C]c1[c]c(c([c][c]1)[O])[O])[O])=O;346.1565:[C]([C]c([c][c])[c][c]O[C][N])C([C][C]([C][C]c1[c]c(c([c][c]1)[O])[O])[O])=O;363.1628:[C]([C]c1[c][c]c(c([c]1)O[C][N])[O])C([C][C]([C][C]c([c]c([c][O])[O])[c])[O])=O;431.191:[C]([C]c1[c][c]c(c([c]1)O[C][N])[O])C([C][C]([C][C]c2[c]c(c(c([c]2)O[C][C][C])[O])[O])[O])=O;449.2007:[C]1[C][C]C([C]1)(c2[c][c][c]c([c]2)[O])O[c][c][c][C][C][C]([C]C([C][C]c3[c][c]c(c([c]3)[O])[O])=O)[O];460.2357:[C]1[C][C][C]([C]1)Oc2[c]c([C][C][C]([C]C([C][C]c3[c][c]c(c([c]3)O[C][N])[O])=O)[O])[c]c(c2[O])[O];535.2401:[C]1[C][C]C([C]1)(c2[c][c][c]c([c]2)[O])Oc3[c]c([C][C][C]([C]C([C][C]c4[c][c]c(c([c]4)O[C])[O])=O)[O])[c]c(c3[O])[O] 551.2519171439999 CNP0088699 C31H37NO8 69.0334:[C4H6O-H]+;87.0442:[C4H6O2]+H+;155.0702:[C8H8O3+2H]+H+;156.0741:[C8H11O3]+H+;191.0899:[C11H11NO2+H]+H+;241.1078:[C12H14O5+2H]+H+;259.1171:[C15H18NO3-H]+;260.1217:[C15H18NO3]+;277.1279:[C15H20NO4-H]+;345.1528:[C19H23NO5]+;346.1565:[C19H23NO5]+H+;363.1628:[C19H24NO6]+H+;431.191:[C23H28NO7]+H+;449.2007:[C27H29O6]+;460.2357:[C25H32NO7+H]+H+;535.2401:[C31H34O8]+H+ UHFFFAOYSA QDAYOYJQFIJULO 335.41137038934784 69.0334_312.2;87.0442_281.0;155.0702_999.0;156.0741_95.2;191.0899_81.2;241.1078_234.1;259.1171_671.2;260.1217_140.5;277.1279_146.7;345.1528_515.1;346.1565_118.6;363.1628_265.4;431.191_148.3;449.2007_187.3;460.2357_89.0;535.2401_73.4 16 19 652 652_CNP0088699 0.022084729662350082 0.7779240776216745 InChI=1S/C31H37NO8/c1-18(2)24(34)28(36)39-25-26(40-27(35)21-10-8-14-32-16-21)31(6,37)29(4,13-12-20-15-23(33)38-17-20)22-11-7-9-19(3)30(22,25)5/h8-10,12-16,18,22,25-26,37H,7,11,17H2,1-6H3 1168.0;908.0;1656.0;1656.0;1492.0;1592.0;1044.0;1144.0;1244.0;708.0;1508.0;1268.0;460.0 2 69.0334:[C](=[C][C]=O)[C];87.0442:[C]([C])C([C]=O)=O;155.0702:[C]([C])([C])C(C(=O)O[C][C][C])=O;156.0741:[C]([C])([C])C(C(=O)O[C][C][C])=O;259.1171:[c]1[c][c]n[c]c1C(=O)O[C]C([C])([C]([C])[C]=[C][C]=[C])[O];260.1217:[c]1[c][c]n[c]c1C(=O)O[C]C([C])([C]([C])[C]=[C][C]=[C])[O];345.1528:[C]=1[C][C][C]C([C])(C1[C])[C]([C]([C]([C])[O])OC(c2[c][c][c]n[c]2)=O)O[C]=O;346.1565:[C]=1[C][C][C]C([C])(C1[C])[C]([C]([C]([C])[O])OC(c2[c][c][c]n[c]2)=O)O[C]=O;363.1628:[c]1[c][c]n[c]c1C(=O)O[C]([C]OC(C([C]([C])[C])=O)=O)C([C])([C]([C])[C]=[C])[O];431.191:[C]=1[C][C][C]2C([C])([C]=[C]C3=[C]C(=O)O[C]3)C([C])([C]([C](C2([C])C1[C])OC(C([C][C])=O)=O)[O])[O];449.2007:[C](=[C]C1=[C]C(=O)O[C]1)C2([C])[C]([C])C([C])([C][C])[C]([C](C2([C])[O])O[C]=O)OC(C([C]([C])[C])=O)=O;460.2357:[C]=1[C][C][C]2C([C])([C]=[C]C(=[C][C]=O)[C])C([C])([C]([C](C2([C])C1[C])OC(C([C]([C])[C])=O)=O)O[C]=O)[O];535.2401:[C]=1[C][C][C]2C([C])([C]=[C]C3=[C]C(=O)O[C]3)[C]([C])[C]([C](C2([C])C1[C])OC(C([C]([C])[C])=O)=O)OC(c4[c][c][c]n[c]4)=O 551.251917144 CNP0291610 C31H37NO8 69.0334:[C4H3O+H]+H+;87.0442:[C4H4O2+2H]+H+;155.0702:[C8H11O3]+;156.0741:[C8H11O3]+H+;259.1171:[C15H15NO3+H]+H+;260.1217:[C15H15NO3+2H]+H+;345.1528:[C19H22NO5]+H+;346.1565:[C19H22NO5+H]+H+;363.1628:[C19H22NO6+2H]+H+;431.191:[C24H30O7]+H+;449.2007:[C24H30O8+2H]+H+;460.2357:[C26H33O7+2H]+H+;535.2401:[C31H35NO7+H]+H+ UHFFFAOYSA HIVFEOLTCPRWLR 290.5814441160741 69.0334_312.2;87.0442_281.0;155.0702_999.0;156.0741_95.2;259.1171_671.2;260.1217_140.5;345.1528_515.1;346.1565_118.6;363.1628_265.4;431.191_148.3;449.2007_187.3;460.2357_89.0;535.2401_73.4 13 19 652 652_CNP0291610 0.020363492819012587 0.7576448831034993 InChI=1S/C29H37N5O4S/c1-33-26(15-25(32-33)19-6-7-27(37-4)28(11-19)38-5)24-17-34-9-8-18(24)10-21(34)16-30-29(39)31-20-12-22(35-2)14-23(13-20)36-3/h6-7,11-15,18,21,24H,8-10,16-17H2,1-5H3,(H2,30,31,39) 1224.0;1224.0;958.0;958.0;1585.0;720.0;2549.0;853.0;653.0;1585.0;1325.0;1225.0;1784.0;1629.0;1696.0;405.0 2 69.0334:[c]([c])[c]O[C];87.0442:[c]([c]O[C])O[C];155.0702:[C]1[C][C][C][C]([C]N=[C][S])[N]1;156.0741:[C]1[C][C][C][C]([C]N=[C][S])[N]1;173.0813:[c]1[c]c([c]c([c]1)O[C])-c([c])nn[C];191.0899:c1([c]c([c]c([c]1)O[C])O[C])[N][C]=N[C];259.1171:[C]1[C][C]2[C][C]([C]N=C([N]c([c])[c])[S])N1[C][C]2[c][c];260.1217:[C]1[C][C]2[C][C]([C]N=[C][S])N1[C][C]2c3[c][c]nn3[C];277.1279:[C]1[C][C]2[C][C]([C]N=C([N])[S])N1[C][C]2c3[c][c]nn3[C];327.1414:[C]1[C][C]2[C][C]([C]N=C([N]c3[c][c][c]c([c]3)O[C])[S])N1[C][C]2[c][c];345.1528:[C]1[C][C]2[C][C]([C]N=C([N]c3[c]c([c]c([c]3)O[C])O[C])[S])N1[C][C]2[c];346.1565:[C]1[C][C]2[C][C]([C]N=C([N]c3[c]c([c]c([c]3)O[C])O[C])[S])N1[C][C]2[c];431.191:[c][c]c([c])-c1[c]c([C]2[C]N3[C][C][C]2[C][C]3[C]N=C([N]c4[c][c][c]c([c]4)O[C])[S])n([C])n1;449.2007:[c][c]c([c])-c1[c]c([C]2[C]N3[C][C][C]2[C][C]3[C]N=C([N]c4[c]c([c]c([c]4)O[C])O[C])[S])nn1;460.2357:[C]1[C][C]2[C][C]([C]N=[C][N]c3[c]c([c]c([c]3)O[C])O[C])N1[C][C]2c4[c]c(-c([c])[c][c]O[C])nn4[C];535.2401:[c]1[c]c([c]c(c1O[C])O[C])-c2[c]c([C]3[C]N4[C][C][C]3[C][C]4[C]N=C([N]c5[c]c([c]c([c]5)O[C])O[C])[S])nn2 551.256625664 CNP0341073 C29H37N5O4S 69.0334:[C4H5O]+;87.0442:[C4H6O2]+H+;155.0702:[C7H11N2S]+;156.0741:[C7H11N2S]+H+;173.0813:[C10H9N2O]+;191.0899:[C10H12N2O2-H]+;259.1171:[C14H18N3S-H]+;260.1217:[C13H18N4S-2H]+;277.1279:[C13H19N5S]+;327.1414:[C18H21N3OS]+;345.1528:[C18H24N3O2S-H]+;346.1565:[C18H24N3O2S]+;431.191:[C24H27N5OS-2H]+;449.2007:[C24H28N5O2S-H]+;460.2357:[C26H32N5O3-2H]+;535.2401:[C28H34N5O4S-H]+ UHFFFAOYSA PYIPWKAJOCIXGV 283.00646630253493 69.0334_312.2;87.0442_281.0;155.0702_999.0;156.0741_95.2;173.0813_343.4;191.0899_81.2;259.1171_671.2;260.1217_140.5;277.1279_146.7;327.1414_64.0;345.1528_515.1;346.1565_118.6;431.191_148.3;449.2007_187.3;460.2357_89.0;535.2401_73.4 16 19 652 652_CNP0341073 0.020172508572673248 0.7018176758192398 InChI=1S/C32H33N5O4/c1-18(2)36-16-23-28(30-26(17-37(19(3)38)32(30)39)33-24-6-5-7-27(36)29(23)24)22-14-20-8-9-21(40-4)15-25(20)34-31(22)35-10-12-41-13-11-35/h5-9,14-16,18,28,33H,10-13,17H2,1-4H3 1224.0;2090.0;1201.0;753.0;1058.0;1889.0;1056.0;1529.0;958.0;1530.0;1530.0;1373.0;1325.0;1013.0;710.0 2 69.0334:c([c])([c])O[C];87.0442:[C]([C][N][c][n])[O];155.0702:[c]1[c][c]c2c([c][c]n2[C][C])c1[N];156.0741:[c]1[c][c]c2c([c][c]n2[C]([C])[C])[c]1;173.0813:[c]1[c]c2[c][c]c(nc2[c]c1O[C])[N];191.0899:[c]1[c][c]c([c]c1O[C])n[c][N][C][C][O];241.1078:[c]1[c]c2[c]c([C])c(nc2[c]c1[O])N3[C][C]O[C][C]3;277.1279:[c]1[c][c]c2c3c([c]n2[C]([C])[C])[C]([c])C4=C([C][N]C4=O)[N]c13;327.1414:[c]1[c][c]c2c(c([c]n2[C]([C])[C])[C]c3[c]c4[c][c]c([c]c4n[c]3)O[C])[c]1;345.1528:[c]1[c][c]c2c3c([c]n2[C]([C])[C])[C](c([c])[c])C4=C([C]N(C([C])=O)C4=O)[N]c13;346.1565:[c]1[c][c]c2c3c([c]n2[C]([C])[C])[C](c([c])[c])C4=C([C]N(C([C])=O)C4=O)[N]c13;363.1628:[c]1[c]c2[c]c([C]C3=[C][C]N(C([C])=O)C3=O)c(nc2[c]c1O[C])N([C][C])[C][C];431.191:[c]1[c][c]c2c3c([c]n2[C]([C])[C])[C]([c]c([n])N4[C][C]O[C][C]4)C5=C([C]N(C([C])=O)C5=O)[N]c13;449.2007:[c]1[c][c]c2c3c([c]n2[C]([C])[C])[C](c4[c]c5[c][c][c][c]c5nc4N6[C][C]O[C][C]6)C(=[C][N]c13)[C]=O;535.2401:[c]1[c][c]c2c(c([c]n2[C]([C])[C])[C](c3[c]c4[c][c]c([c]c4nc3N5[C][C]O[C][C]5)O[C])C6=[C][C]N(C([C])=O)C6=O)[c]1 551.253254536 CNP0410298 C32H33N5O4 69.0334:[C4H5O]+;87.0442:[C3H4N2O+2H]+H+;155.0702:[C10H9N2-2H]+;156.0741:[C11H11N-H]+;173.0813:[C10H7N2O+H]+H+;191.0899:[C10H10N2O2]+H+;241.1078:[C14H13N2O2]+;277.1279:[C17H15N3O]+;327.1414:[C22H19N2O]+;345.1528:[C21H19N3O2]+;346.1565:[C21H19N3O2]+H+;363.1628:[C21H21N3O3]+;431.191:[C24H26N5O3-H]+;449.2007:[C28H24N4O2]+H+;535.2401:[C32H32N4O4-H]+ UHFFFAOYSA LMZRCBOOEWHSGJ 262.1530810168864 69.0334_312.2;87.0442_281.0;155.0702_999.0;156.0741_95.2;173.0813_343.4;191.0899_81.2;241.1078_234.1;277.1279_146.7;327.1414_64.0;345.1528_515.1;346.1565_118.6;363.1628_265.4;431.191_148.3;449.2007_187.3;535.2401_73.4 15 19 652 652_CNP0410298 0.01951796578207102 0.6979491060792287 InChI=1S/C30H37N3O7/c1-19-15-26(35)29(37)30(40-19)23(21-7-10-25(34)27(16-21)39-4)17-28(36)31-18-24(33-13-11-32(2)12-14-33)20-5-8-22(38-3)9-6-20/h5-10,15-16,23-24,34,37H,11-14,17-18H2,1-4H3,(H,31,36) 708.0;1268.0;1324.0;1520.0;405.0;896.0;653.0;1408.0;653.0;1058.0;1158.0;753.0 2 69.0334:[c]([C])[c]c=O;87.0442:c([c])([c]O[C])[O];155.0702:c1([C])[c]c(c(c([C][C])o1)[O])=O;191.0899:[c]1[c]c([c][c]c1O[C])[C][C]N=C([C])[O];277.1279:[c]1[c]c([c]c(c1[O])O[C])[C]([C]C(=N[C])[O])[c]oc([C])[c];327.1414:[c]1[c]c([c][c]c1O[C])[C][C]N=C([C][C]c2[c][c]c(c([c]2)O[C])[O])[O];345.1528:[c]1[c]c([c][c]c1O[C])[C]([C]N=C([C][C]c2c(c([c]c([C])o2)=O)[O])[O])[N];346.1565:[c]1[c]c([c][c]c1O[C])[C]([C]N=C([C][C]c2c(c([c]c([C])o2)=O)[O])[O])[N];431.191:[c]1[c]c([c]c(c1[O])O[C])[C]([C]C(=N[C][C]N2[C][C][N][C][C]2)[O])c3c(c([c]c([C])o3)=O)[O];449.2007:[c]1[c]c([c][c][c]1)[C]([C]N=C([C][C](c2[c][c]c(c([c]2)O[C])[O])c([c][O])o)[O])N3[C][C]N([C])[C][C]3;460.2357:[c]1[c]c([c][c][c]1)[C]([C]N=C([C][C](c2[c][c]c(c([c]2)O[C])[O])[c]oc([C])[c])[O])N3[C][C]N([C])[C][C]3;535.2401:[c]1[c]c([c][c]c1O[C])[C]([C]N=C([C][C](c2[c][c]c(c([c]2)O[C])[O])c3c(c([c]c([C])o3)=O)[O])[O])N4[C][C][N][C][C]4 551.263150524 CNP0307695 C30H37N3O7 69.0334:[C4H4O]+H+;87.0442:[C4H5O2+H]+H+;155.0702:[C8H8O3+2H]+H+;191.0899:[C11H13NO2]+;277.1279:[C15H17NO4+H]+H+;327.1414:[C19H21NO4]+;345.1528:[C18H19N2O5+H]+H+;346.1565:[C18H19N2O5+2H]+H+;431.191:[C22H27N3O6+H]+H+;449.2007:[C25H29N3O5-2H]+;460.2357:[C27H32N3O4-2H]+;535.2401:[C29H34N3O7-H]+ UHFFFAOYSA KRDQOTOBMJUWBR 260.70803693860955 69.0334_312.2;87.0442_281.0;155.0702_999.0;191.0899_81.2;277.1279_146.7;327.1414_64.0;345.1528_515.1;346.1565_118.6;431.191_148.3;449.2007_187.3;460.2357_89.0;535.2401_73.4 12 19 652 652_CNP0307695 0.01981906316910297 0.6171069068807994 InChI=1S/C31H37NO8/c1-4-32-17-40-19-14-23-20-8-9-25-29(22(20)7-6-21(23)26(15-19)36-2)30(34)24(16-39-25)18-12-27(37-3)31(35)28(13-18)38-11-5-10-33/h8-9,12-15,24,30,32-35H,4-7,10-11,16-17H2,1-3H3 1529.0;1224.0;896.0;1672.0;1224.0;1144.0;696.0;1920.0;1920.0;708.0;1684.0;1684.0;908.0;460.0 2 69.0334:c([c])([c])O[C];87.0442:[C]([C][C]O[c])[O];155.0702:[c]1[c]c(c(c([c]1)O[C])[O])O[C];156.0741:[C]([C])Oc([c])c(c([c])O[C])[O];173.0813:[C]([C][C]O[c]c(c([c])O[C])[O])[O];191.0899:[C][C]c1[c][c]c([c]c1O[C])O[C][N][C];241.1078:[C]([C][C]Oc1[c]c([c]c(c1[O])O[C])[C][C][O])[O];259.1171:[C]([C])[N][C]Oc1[c]c(-[c][c][c][c]O[C])[c]c([c]1)O[C];260.1217:[C]([C])[N][C]Oc1[c]c(-[c][c][c][c]O[C])[c]c([c]1)O[C];327.1414:[C]([C])[N][C]Oc1[c]c2-c3[c][c]c(c(c3[C][C]c2c([c]1)O[C])[C][O])[O];346.1565:[C]([C])[N][C]Oc1[c]c2-c3[c][c]c4c(c3[C][C]c2[c][c]1)[C]([C]([C]O4)[c][c])[O];363.1628:[C]1[C]c2c([c][c][c]c2O[C])-c3[c][c]c4c(c13)[C]([C]([C]O4)c([c][c]O[C])[c])[O];449.2007:[C]1[C]c2c([c][c][c]c2O[C])-c3[c][c]c4c(c13)[C]([C]([C]O4)c5[c]c(c(c([c]5)O[C][C])[O])O[C])[O];535.2401:[C]([C])[N][C]Oc1[c]c2-c3[c][c]c4c(c3[C][C]c2c([c]1)O[C])[C]([C]([C]O4)c5[c]c(c(c([c]5)O[C][C][C])[O])O[C])[O] 551.251917144 CNP0370871 C31H37NO8 69.0334:[C4H4O]+H+;87.0442:[C4H7O2]+;155.0702:[C8H8O3+2H]+H+;156.0741:[C8H10O3+H]+H+;173.0813:[C8H12O4]+H+;191.0899:[C11H14NO2-H]+;241.1078:[C12H16O5]+H+;259.1171:[C15H17NO3]+;260.1217:[C15H17NO3]+H+;327.1414:[C19H21NO4]+;346.1565:[C22H21NO3-H]+;363.1628:[C23H21O4+H]+H+;449.2007:[C27H26O6+2H]+H+;535.2401:[C31H35NO7+H]+H+ UHFFFAOYSA MVROYXDOQLDNBV 230.51069035381423 69.0334_312.2;87.0442_281.0;155.0702_999.0;156.0741_95.2;173.0813_343.4;191.0899_81.2;241.1078_234.1;259.1171_671.2;260.1217_140.5;327.1414_64.0;346.1565_118.6;363.1628_265.4;449.2007_187.3;535.2401_73.4 14 19 652 652_CNP0370871 0.018649931486606798 0.5950436701458306 InChI=1S/C31H37NO8/c1-6-17-7-9-19(33)21(13-15(2)3)40-30(39)31(5)12-11-22(35)32-26-25(31)29(38)23-18(28(26)37)14-16(4)27(36)24(23)20(34)10-8-17/h7,9,11-14,17,19,21,28-29,33,36-38H,6,8,10H2,1-5H3,(H,32,35) 1044.0;1156.0;960.0;960.0;1921.0;1921.0;1613.0;1539.0;1656.0;1756.0;1656.0;1492.0;460.0 2 69.0334:[C]([C][C])[C]=O;87.0442:[C](=[C])[C]([C][O])[O];155.0702:C([C])([C])=[C][C]([C]([C])[O])O[C]=O;156.0741:C([C])([C])=[C][C]([C]([C])[O])O[C]=O;259.1171:[C]([C])[C][C][C]C(c1[c]c([c]c([C])c1[O])[C]([C][N])[O])=O;260.1217:[C]([C])[C][C][C]C(c1[c]c([c]c([C])c1[O])[C]([C][N])[O])=O;277.1279:[C](=[C])[C]([C]([C]=C([C])[C])OC(C([C])([C]=[C]C(=[N])[O])[C])=O)[O];327.1414:[C]([C])[C]c1c2c([c]c([C])c1[O])[C](C3=C([C]2[O])[C]([C])[C]=[C]C(=N3)[O])[O];345.1528:[C]([C])[C][C][C]C(c1c(c([c]c([C])c1[O])[C]([C]N=C([C]=[C])[O])[O])[C][O])=O;346.1565:[C]([C])[C][C][C]C(c1c(c([c]c([C])c1[O])[C]([C]N=C([C]=[C])[O])[O])[C][O])=O;431.191:[C]([C])[C]([C]=[C][C]([C]([C]=C([C])[C])O[C]=O)[O])[C][C]C(c1c(c([c]c([C])c1[O])[C][O])[C][O])=O;460.2357:[C]([C])[C]([C]=[C][C]([C]([C]=C([C])[C])OC([C][C])=O)[O])[C][C]C(c1c(c([c]c([C])c1[O])[C][O])[C][O])=O;535.2401:[C]([C])[C]1[C]=[C][C][C]([C]=C([C])[C])OC(C2([C])[C]=[C]C(=NC3=C2[C](c4c([c]c([C])c(c4C([C][C]1)=O)[O])[C]3[O])[O])[O])=O 551.251917144 CNP0431160 C31H37NO8 69.0334:[C4H5O]+;87.0442:[C4H5O2+H]+H+;155.0702:[C8H11O3]+;156.0741:[C8H11O3]+H+;259.1171:[C15H17NO3]+;260.1217:[C15H17NO3]+H+;277.1279:[C15H18NO4]+H+;327.1414:[C19H19NO4+H]+H+;345.1528:[C19H22NO5]+H+;346.1565:[C19H22NO5+H]+H+;431.191:[C24H31O7]+;460.2357:[C26H34O7+H]+H+;535.2401:[C31H35NO7+H]+H+ UHFFFAOYSA LNRZRIDBZBRXKK 222.26931130828743 69.0334_312.2;87.0442_281.0;155.0702_999.0;156.0741_95.2;259.1171_671.2;260.1217_140.5;277.1279_146.7;327.1414_64.0;345.1528_515.1;346.1565_118.6;431.191_148.3;460.2357_89.0;535.2401_73.4 13 19 652 652_CNP0431160 0.018445873292160568 0.5709890243489026 InChI=1S/C31H37NO8/c1-6-18-7-9-21(33)24(11-15(2)3)40-30(38)17(5)13-20-29(37)32-25-14-23(35)26-19(31(20,25)39)12-16(4)28(36)27(26)22(34)10-8-18/h7,9,12-15,18,20-21,24,33,36,39H,6,8,10-11H2,1-5H3,(H,32,37) 708.0;1156.0;1044.0;1044.0;2284.0;1756.0;1349.0;1920.0;1920.0;2184.0;1392.0;1920.0;460.0 2 69.0334:C([C])(=[C])[C]=O;87.0442:[C](=[C])[C]([C][O])[O];155.0702:[C](=[C])[C]([C]([C][C][C])O[C]=O)[O];156.0741:[C](=[C])[C]([C]([C][C][C])O[C]=O)[O];191.0899:[c]([C])[c][c]C1([C]([C]=[C][C])C([N][C]1)=O)[O];277.1279:[C]([C])([C])[C][C]([C]([C])[O])OC(C([C])=[C][C]C([N][C]=[C])=O)=O;327.1414:[C]([C])[C]([C]=[C][C][O])[C][C]C(c1c([c][c]c([C])c1[O])C([C]=[C][N])=O)=O;345.1528:[C](=[C])[C]([C]([C][C]([C])[C])OC(C([C])=[C][C]1C([N]C(=[C])C1([c][c])[O])=O)=O)[O];346.1565:[C](=[C])[C]([C]([C][C]([C])[C])OC(C([C])=[C][C]1C([N]C(=[C])C1([c][c])[O])=O)=O)[O];363.1628:[C]([C])([C])[C][C]([C][O])OC(C([C])=[C][C]1C([N][C]C1([c][c]c([C])[c][O])[O])=O)=O;431.191:[C]([C])[C]([C]=[C][C]([C]([C][C]([C])[C])O[C]=O)[O])[C][C]C(c1c(c([c]c([C])c1[O])[C][O])[C]=O)=O;460.2357:[C]([C])[C]([C]=[C][C]([C]([C][C]([C])[C])OC(C([C])=[C][C]1C([N]C(=[C])[C]1[O])=O)=O)[O])[C][C]C([c][c][O])=O;535.2401:[C]([C])[C]1[C]=[C][C][C]([C][C]([C])[C])OC(C([C])=[C][C]2C([N]C3=[C]C(c4c([c]c([C])c(c4C([C][C]1)=O)[O])C23[O])=O)=O)=O 551.251917144 CNP0436739 C31H37NO8 69.0334:[C4H4O]+H+;87.0442:[C4H5O2+H]+H+;155.0702:[C8H11O3]+;156.0741:[C8H11O3]+H+;191.0899:[C11H11NO2+H]+H+;277.1279:[C15H20NO4-H]+;327.1414:[C19H21NO4]+;345.1528:[C19H23NO5]+;346.1565:[C19H23NO5]+H+;363.1628:[C19H24NO6]+H+;431.191:[C24H30O7]+H+;460.2357:[C25H33NO7]+H+;535.2401:[C31H35NO7+H]+H+ UHFFFAOYSA ZVOCJOZEMKTQEZ 213.28407236987863 69.0334_312.2;87.0442_281.0;155.0702_999.0;156.0741_95.2;191.0899_81.2;277.1279_146.7;327.1414_64.0;345.1528_515.1;346.1565_118.6;363.1628_265.4;431.191_148.3;460.2357_89.0;535.2401_73.4 13 19 652 652_CNP0436739 0.018212660294851624 1.0 InChI=1S/C23H40N8O12/c24-7-1-2-8-25-19(36)15(6-4-10-31(43)13-34)28-21(38)16(11-32)29-22(39)17(18(35)23(40)41)30-20(37)14(26-12-33)5-3-9-27-42/h12-18,32,35,43H,1-11,24H2,(H,25,36)(H,26,33)(H,28,38)(H,29,39)(H,30,37)(H,40,41) 665.0;765.0;305.0;405.0;810.0;896.0;796.0;653.0;653.0;1161.0;896.0;753.0;653.0;1161.0;527.0;610.0;305.0;448.0;753.0 2 155.0701:[C]([C][C]N=O)[C](C(=[N])[O])N=[C];156.0741:[C]([C][C]N=O)[C](C(=[N])[O])N=[C];173.0804:[C]([C][C]N=O)[C](C(=[N])[O])N=[C][O];174.0878:[C]([C][C]N=O)[C](C(=[N])[O])N=[C][O];221.079:[C]([C][O])(C(=[N])[O])N=C([C][C](C(=O)[O])[O])[O];241.1073:[C]([C])[C]N=C([C]([C][C][C]N([C]=O)[O])N=[C][O])[O];242.1089:[C]([C])[C]N=C([C]([C][C][C]N([C]=O)[O])N=[C][O])[O];259.118:[C]([C][C]N([C]=O)[O])[C](C(=N[C])[O])N=C([C][C][O])[O];260.1231:[C]([C][C]N([C]=O)[O])[C](C(=N[C])[O])N=C([C][C][O])[O];277.1283:[C]([C][C]N([C]=O)[O])[C]([C][O])N=C([C]([C][O])N=[C][O])[O];327.1419:[C]([C][C][N])[C]N=C([C]([C][C][C]N([C]=O)[O])N=C([C]N=[C][O])[O])[O];345.1537:[C]([C][C][N])[C]N=C([C]N=C([C]([C][O])N=C([C][C](C(=O)[O])[O])[O])[O])[O];346.1565:[C]([C][C][N])[C]N=C([C]N=C([C]([C][O])N=C([C][C](C(=O)[O])[O])[O])[O])[O];363.1668:[C]([C][C][N])[C]N=C([C]N=C([C]([C][O])N=C([C]([C](C(=O)[O])[O])[N])[O])[O])[O];431.1898:[C]([C][C][N])[C]N=C([C]([C][C][C][N][C]=O)N=C([C]([C][O])N=C([C][C](C(=O)[O])[O])[O])[O])[O];432.1974:[C]([C][C])[C]N=C([C]([C][C][C]N([C]=O)[O])N=C([C]([C][O])N=C([C][C](C(=O)[O])[O])[O])[O])[O];449.2003:[C]([C][C][N])[C]N=C([C]([C][C][C]N([C]=O)[O])N=C([C]([C][O])N=C([C][C](C(=O)[O])[O])[O])[O])[O];517.2287:[C]([C][C][N])[C]N=C([C]N=C([C]([C][O])N=C([C]([C](C(=O)[O])[O])N=C([C]([C][C][C]N=O)N=[C][O])[O])[O])[O])[O];535.2371:[C]([C][C]N=O)[C](C(=N[C]([C](C(=O)[O])[O])C(=N[C]([C][O])C(=N[C]([C][C][C][N][O])C(=N[C])[O])[O])[O])[O])N=[C][O] 620.27656872 CNP0367156 C23H40N8O12 155.0701:[C6H8N3O2]+H+;156.0741:[C6H8N3O2+H]+H+;173.0804:[C6H10N3O3]+H+;174.0878:[C6H10N3O3+H]+H+;221.079:[C7H10N2O6+2H]+H+;241.1073:[C10H17N3O4-2H]+;242.1089:[C10H17N3O4-H]+;259.118:[C10H17N3O5]+;260.1231:[C10H17N3O5]+H+;277.1283:[C10H16N3O6+2H]+H+;327.1419:[C13H23N5O5-2H]+;345.1537:[C13H22N4O7-H]+;346.1565:[C13H22N4O7]+;363.1668:[C13H22N5O7+2H]+H+;431.1898:[C17H28N5O8]+H+;432.1974:[C17H28N4O9]+;449.2003:[C17H30N5O9]+H+;517.2287:[C19H32N7O10-H]+;535.2371:[C19H31N7O11+H]+H+ UHFFFAOYSA AMASLVSVWKIJNI 340.17357167463035 155.0701_999.0;156.0741_114.2;173.0804_299.7;174.0878_49.9;221.079_29.3;241.1073_349.7;242.1089_30.7;259.118_542.3;260.1231_45.7;277.1283_149.9;327.1419_142.7;345.1537_392.5;346.1565_107.0;363.1668_61.4;431.1898_135.6;432.1974_32.1;449.2003_114.2;517.2287_39.2;535.2371_135.6 19 24 720 720_CNP0367156 1.0 0.8825176274541142 InChI=1S/C31H42NO12/c1-5-18-20(12-25(36)37)19(29(40)41-4)8-9-22(18)43-31(15-35)28(39)27(38)30(24(14-34)44-31)13-17-11-21(16(2)3)32-26(17)23(42-30)7-6-10-33/h5,8,11,13,16,18,20,22,24,27-28,33-35,38-39H,1,6-7,9-10,12,14-15H2,2-4H3,(H,36,37)/q-1 1056.0;972.0;1156.0;1056.0;1056.0;1044.0;1044.0;1056.0;820.0;460.0;1168.0;1056.0;1056.0;796.0;696.0;1044.0;1144.0;1244.0;820.0;1144.0;1044.0;796.0;696.0;696.0 2 69.0335:[C](=[C])[C][C][O];87.0441:[C]([C][C][O])[C][O];105.0545:[C]([C][O])O[C][C][O];155.0701:[C](=[C])[C]([C][C]C(=O)[O])[C]([C])[O];156.0741:[C](=[C])[C]([C][C]C(=O)[O])[C]([C])[O];173.0804:[C]([C])([C])c1[c]c2=[C][C]OC([C])=c2[n-]1;174.0878:[C]([C])([C])c1[c]c2=[C][C]OC([C])=c2[n-]1;191.0904:[C]([C][C][O])C(=c1c([c]c([C][C])[n-]1)=[C])[O];221.079:[C](=[C])[C]1[C]([C][C]=O)C(=[C][C][C]1[O])C(=O)O[C];241.1073:[C](=[C])[C]1[C]([C]C(=O)[O])C(=[C][C][C]1[O])C(=O)O[C];242.1089:[C]([C][C])C1=c2c([c]c([C]([C])[C])[n-]2)=[C][C]([C][C][O])O1;259.118:[C]([C][C])C1=c2c([c]c([C]([C])[C])[n-]2)=[C][C]([C]([C][O])[O])O1;260.1231:[C]([C][C])C1=c2c([c]c([C]([C])[C])[n-]2)=[C][C]([C]([C][O])[O])O1;277.1283:[C]([C][C][O])C1=c2c([c]c([C]([C])[C])[n-]2)=[C][C]([C]([C][O])[O])O1;278.1337:[C]([C][C][O])C1=c2c([c]c([C]([C])[C])[n-]2)=[C][C]([C]([C][O])[O])O1;327.1419:[C](=[C])[C]1[C]([C])C(=[C][C][C]1OC([C][O])([C][O])O[C][C][O])C(=O)O[C];345.1537:[C](=[C])[C]1[C]C(=[C][C][C]1OC([C][O])([C]([C][O])[O])O[C][C][O])C(=O)O[C];346.1565:[C](=[C])[C]1[C]C(=[C][C][C]1OC([C][O])([C]([C][O])[O])O[C][C][O])C(=O)O[C];363.1668:[C]([C][C])C1=c2c([c]c([C]([C])[C])[n-]2)=[C]C3([C]([C][O])O[C]([C][O])[C]([C]3[O])[O])O1;431.1898:[C](=[C])[C][C]([C])OC1([C][O])[C]([C](C2([C]=c3[c]c([C]([C])[C])[n-]c3=C([C][C])O2)[C]([C][O])O1)[O])[O];432.1974:[C](=[C])[C][C]([C])OC1([C][O])[C]([C](C2([C]=c3[c]c([C]([C])[C])[n-]c3=C([C][C])O2)[C]([C][O])O1)[O])[O];449.2003:[C](=[C])[C][C]OC1([C][O])[C]([C](C2([C]=c3[c]c([C]([C])[C])[n-]c3=C([C][C][C][O])O2)[C]([C][O])O1)[O])[O];517.2287:[C](=[C])[C]1[C]C(=[C][C][C]1OC2([C][O])[C]([C](C3([C]=c4[c]c([C]([C])[C])[n-]c4=C([C])O3)[C]([C][O])O2)[O])[O])C(=O)O[C];535.2371:[C]([C][C][O])C1=c2c([c]c([C]([C])[C])[n-]2)=[C]C3([C]([C][O])OC([C][O])([C]([C]3[O])[O])O[C]4[C][C]=C([C][C]4)C(=O)O[C])O1 620.2712493639101 CNP0006974 C31H42NO12- 69.0335:[C4H5O]+;87.0441:[C4H7O2]+;105.0545:[C4H7O3+H]+H+;155.0701:[C8H11O3]+;156.0741:[C8H11O3]+H+;173.0804:[C11H11NO]+;174.0878:[C11H11NO]+H+;191.0904:[C11H13NO2]+;221.079:[C12H14O4-H]+;241.1073:[C12H15O5+H]+H+;242.1089:[C15H17NO2-H]+;259.118:[C15H17NO3]+;260.1231:[C15H17NO3]+H+;277.1283:[C15H20NO4-H]+;278.1337:[C15H20NO4]+;327.1419:[C16H23O7]+;345.1537:[C16H23O8+H]+H+;346.1565:[C16H23O8+2H]+H+;363.1668:[C19H26NO6-H]+;431.1898:[C23H30NO7-H]+;432.1974:[C23H30NO7]+;449.2003:[C23H32NO8-H]+;517.2287:[C27H34NO9]+H+;535.2371:[C27H36NO10]+H+ UHFFFAOYSA XVRUJNYKFPOMPT 300.20917339688685 69.0335_442.4;87.0441_171.3;105.0545_69.2;155.0701_999.0;156.0741_114.2;173.0804_299.7;174.0878_49.9;191.0904_32.8;221.079_29.3;241.1073_349.7;242.1089_30.7;259.118_542.3;260.1231_45.7;277.1283_149.9;278.1337_29.3;327.1419_142.7;345.1537_392.5;346.1565_107.0;363.1668_61.4;431.1898_135.6;432.1974_32.1;449.2003_114.2;517.2287_39.2;535.2371_135.6 24 24 720 720_CNP0006974 0.00900829300028196 0.7866738344063474 InChI=1S/C33H40N4O6S/c1-20(38)36-25-8-6-22-18-29(41-2)31(42-3)32(43-4)30(22)23-7-9-26(28(39)19-24(23)25)37-27(13-17-44-5)33(40)35-16-12-21-10-14-34-15-11-21/h7,9-11,14-15,18-19,25,27H,6,8,12-13,16-17H2,1-5H3,(H,35,40)(H,36,38)(H,37,39) 1465.0;1224.0;405.0;1920.0;2020.0;753.0;653.0;1101.0;677.0;1308.0;1408.0;968.0;1056.0;696.0;696.0;710.0;796.0;1044.0;1308.0;1408.0;1244.0;1044.0;1001.0 2 69.0335:[c]([c])c([c])=O;87.0441:[c]([c]O[C])O[C];105.0545:[c]1[c]c([c][c]n1)[C][C];155.0701:[c][c]c(c([c]O[C])O[C])O[C];156.0741:[c][c]c(c([c]O[C])O[C])O[C];173.0804:[C]([C])N=C([C]([C][C]S[C])[N])[O];174.0878:[C]([C])N=C([C]([C][C]S[C])[N])[O];191.0904:[c]1[c][c]c([c]c(c1[N])=O)[C]N=C([C])[O];221.079:[c]1[c]c([c][c]n1)[C][C]N=C([C][C][C][S])[O];241.1073:[c]([c])c(c=O)[N][C]([C][C]S[C])C(=N[C][C])[O];242.1089:[c]([c])c(c=O)[N][C]([C][C]S[C])C(=N[C][C])[O];259.118:[c]1[c]c([c][c]n1)[C][C]N=C([C]([C][C])[N]c([c])c=O)[O];260.1231:[c]1[c]c([c][c]n1)[C][C]N=[C][C]([C][C]S[C])[N][c][c];277.1283:[c]1[c]c([c][c]n1)[C][C]N=C([C]([C][C]S[C])[N][c][c])[O];278.1337:[c]1[c]c([c][c]n1)[C][C]N=C([C]([C][C]S[C])[N][c][c])[O];327.1419:[C]1[C]c2[c]c(c(c(c2-c3[c][c]c(c([c]c3[C]1)=O)[N])O[C])O[C])O[C];345.1537:[C]1[C]c2[c]c(c(c(c2-c([c])c([c]c=O)[C]1N=C([C])[O])O[C])O[C])O[C];363.1668:[C]([C])[C](c1[c]c(c([c][c][c]1)[N][C]([C][C]S[C])C(=N[C])[O])=O)N=C([C])[O];431.1898:[C]1[C]c2[c]c(c(c(c2-c([c][c][c][N][C][C][C]S[C])[c][C]1N=C([C])[O])O[C])O[C])O[C];432.1974:[C]1[C]c2[c]c(c(c(c2-c([c][c][c][N][C][C][C]S[C])[c][C]1N=C([C])[O])O[C])O[C])O[C];449.2003:[c]1[c]c([c][c]c(c1[N][C]C(=N[C][C]c2[c][c]n[c][c]2)[O])=O)-c3[c][c]c(c(c3O[C])O[C])O[C];517.2287:[C]1[C]c2[c]c(c(c(c2-c([c][c][c][N][C]C(=N[C][C]c3[c][c]n[c][c]3)[O])c([c])[C]1N=C([C])[O])O[C])O[C])O[C];535.2371:[C]1[C]c2[c]c(c(c(c2-c([c][c][c][N][C]([C][C]S[C])C(=N[C][C]c3[c][c]n[c][c]3)[O])c([c])[C]1)O[C])O[C])O[C] 620.2668559999998 CNP0407232 C33H40N4O6S 69.0335:[C4H2O+2H]+H+;87.0441:[C4H6O2]+H+;105.0545:[C7H8N-H]+;155.0701:[C8H10O3]+H+;156.0741:[C8H10O3+H]+H+;173.0804:[C7H14N2OS-H]+;174.0878:[C7H14N2OS]+;191.0904:[C10H9N2O2+H]+H+;221.079:[C11H14N2OS-H]+;241.1073:[C11H16N2O2S]+H+;242.1089:[C11H16N2O2S+H]+H+;259.118:[C14H16N3O2]+H+;260.1231:[C14H17N3S]+H+;277.1283:[C14H19N3OS]+;278.1337:[C14H19N3OS]+H+;327.1419:[C19H19NO4+H]+H+;345.1537:[C19H21NO5+H]+H+;363.1668:[C18H24N3O3S]+H+;431.1898:[C23H30N2O4S]+H+;432.1974:[C23H30N2O4S+H]+H+;449.2003:[C25H24N3O5+2H]+H+;517.2287:[C29H33N4O5]+;535.2371:[C30H36N3O4S]+H+ UHFFFAOYSA PGLLOWUQIWSHHV 267.6056479929839 69.0335_442.4;87.0441_171.3;105.0545_69.2;155.0701_999.0;156.0741_114.2;173.0804_299.7;174.0878_49.9;191.0904_32.8;221.079_29.3;241.1073_349.7;242.1089_30.7;259.118_542.3;260.1231_45.7;277.1283_149.9;278.1337_29.3;327.1419_142.7;345.1537_392.5;363.1668_61.4;431.1898_135.6;432.1974_32.1;449.2003_114.2;517.2287_39.2;535.2371_135.6 23 24 720 720_CNP0407232 0.008859015054658081 0.7846906839243574 InChI=1S/C33H40N4O6S/c1-20(38)36-25-11-9-21-18-29(41-2)31(42-3)32(43-4)30(21)23-10-12-26(28(39)19-24(23)25)37-27(14-17-44-5)33(40)35-16-13-22-8-6-7-15-34-22/h6-8,10,12,15,18-19,25,27H,9,11,13-14,16-17H2,1-5H3,(H,35,40)(H,36,38)(H,37,39) 1465.0;1224.0;405.0;2184.0;2284.0;753.0;653.0;1101.0;677.0;1308.0;1408.0;968.0;1056.0;696.0;696.0;710.0;796.0;1044.0;1308.0;1408.0;1244.0;1044.0;1001.0 2 69.0335:[c]([c])c([c])=O;87.0441:[c]([c]O[C])O[C];105.0545:[c]1[c][c]c([C][C])n[c]1;155.0701:[c][c]c(c([c]O[C])O[C])O[C];156.0741:[c][c]c(c([c]O[C])O[C])O[C];173.0804:[C]([C])N=C([C]([C][C]S[C])[N])[O];174.0878:[C]([C])N=C([C]([C][C]S[C])[N])[O];191.0904:[c]1[c][c]c([c]c(c1[N])=O)[C]N=C([C])[O];221.079:[c]1[c][c]c([C][C]N=C([C][C][C][S])[O])n[c]1;241.1073:[c]([c])c(c=O)[N][C]([C][C]S[C])C(=N[C][C])[O];242.1089:[c]([c])c(c=O)[N][C]([C][C]S[C])C(=N[C][C])[O];259.118:[c]1[c][c]c([C][C]N=C([C]([C][C])[N]c([c])c=O)[O])n[c]1;260.1231:[c]1[c][c]c([C][C]N=[C][C]([C][C]S[C])[N][c][c])n[c]1;277.1283:[c]1[c][c]c([C][C]N=C([C]([C][C]S[C])[N][c][c])[O])n[c]1;278.1337:[c]1[c][c]c([C][C]N=C([C]([C][C]S[C])[N][c][c])[O])n[c]1;327.1419:[C]1[C]c2[c]c(c(c(c2-c3[c][c]c(c([c]c3[C]1)=O)[N])O[C])O[C])O[C];345.1537:[C]1[C]c2[c]c(c(c(c2-c([c])c([c]c=O)[C]1N=C([C])[O])O[C])O[C])O[C];363.1668:[C]([C])[C](c1[c]c(c([c][c][c]1)[N][C]([C][C]S[C])C(=N[C])[O])=O)N=C([C])[O];431.1898:[C]1[C]c2[c]c(c(c(c2-c([c][c][c][N][C][C][C]S[C])[c][C]1N=C([C])[O])O[C])O[C])O[C];432.1974:[C]1[C]c2[c]c(c(c(c2-c([c][c][c][N][C][C][C]S[C])[c][C]1N=C([C])[O])O[C])O[C])O[C];449.2003:[c]1[c][c]c([C][C]N=C([C][N]c2[c][c]c([c][c]c2=O)-c3[c][c]c(c(c3O[C])O[C])O[C])[O])n[c]1;517.2287:[c]1[c][c]c([C][C]N=C([C][N][c][c][c]c-2c([c])[C]([C][C]c3[c]c(c(c(c32)O[C])O[C])O[C])N=C([C])[O])[O])n[c]1;535.2371:[c]1[c][c]c([C][C]N=C([C]([C][C]S[C])[N][c][c][c]c-2c([c])[C][C][C]c3[c]c(c(c(c32)O[C])O[C])O[C])[O])n[c]1 620.2668559999998 CNP0276328 C33H40N4O6S 69.0335:[C4H2O+2H]+H+;87.0441:[C4H6O2]+H+;105.0545:[C7H8N-H]+;155.0701:[C8H10O3]+H+;156.0741:[C8H10O3+H]+H+;173.0804:[C7H14N2OS-H]+;174.0878:[C7H14N2OS]+;191.0904:[C10H9N2O2+H]+H+;221.079:[C11H14N2OS-H]+;241.1073:[C11H16N2O2S]+H+;242.1089:[C11H16N2O2S+H]+H+;259.118:[C14H16N3O2]+H+;260.1231:[C14H17N3S]+H+;277.1283:[C14H19N3OS]+;278.1337:[C14H19N3OS]+H+;327.1419:[C19H19NO4+H]+H+;345.1537:[C19H21NO5+H]+H+;363.1668:[C18H24N3O3S]+H+;431.1898:[C23H30N2O4S]+H+;432.1974:[C23H30N2O4S+H]+H+;449.2003:[C25H24N3O5+2H]+H+;517.2287:[C29H33N4O5]+;535.2371:[C30H36N3O4S]+H+ UHFFFAOYSA GTTUGYGMKBKMCZ 266.9310326103571 69.0335_442.4;87.0441_171.3;105.0545_69.2;155.0701_999.0;156.0741_114.2;173.0804_299.7;174.0878_49.9;191.0904_32.8;221.079_29.3;241.1073_349.7;242.1089_30.7;259.118_542.3;260.1231_45.7;277.1283_149.9;278.1337_29.3;327.1419_142.7;345.1537_392.5;363.1668_61.4;431.1898_135.6;432.1974_32.1;449.2003_114.2;517.2287_39.2;535.2371_135.6 23 24 720 720_CNP0276328 0.008849076386909639 0.7453191339113806 InChI=1S/C34H40N2O9/c1-40-20-7-8-21-22-10-11-36-17-19-14-26(45-29(37)9-6-18-12-27(41-2)33(43-4)28(13-18)42-3)32(38)30(34(39)44-5)23(19)16-25(36)31(22)35-24(21)15-20/h6-9,12-13,15,19,23,25-26,30,32,35,38H,10-11,14,16-17H2,1-5H3 1224.0;1224.0;1877.0;908.0;1056.0;653.0;653.0;360.0;1101.0;1201.0;1449.0;1785.0;1685.0;1585.0;1572.0;1572.0;1101.0;1113.0;1213.0;753.0;796.0;1101.0 2 69.0335:c([c])([c])O[C];87.0441:[c]([c]O[C])O[C];105.0545:[C][C]c1c([c])[c]n[c]1;155.0701:[c]1[c]c(c(c([c]1)O[C])O[C])[O];156.0741:[C]1[C][C][C]([C]([C]1)C(=O)O[C])[O];173.0804:[c]1[c]c([c]c2c1c([C][C])[c]n2)O[C];174.0878:[c]1[c]c([c]c2c1c([C][C])[c]n2)O[C];221.079:[C](=[C]c1[c]c(c(c([c]1)O[C])O[C])O[C])[C]=O;241.1073:[C](=[C])C(=O)O[C]1[C][C]([C])[C][C]([C]1[O])C(=O)O[C];242.1089:[C](=[C])C(=O)O[C]1[C][C]([C])[C][C]([C]1[O])C(=O)O[C];259.118:[c]1[c]c([c]c2c1[c]c([C][C][C][C]C(=O)O[C])n2)O[C];260.1231:[C]1[C][c][c][C]2[C][C]3[C]([C][C][C]([C]3C(=O)O[C])[O])[C]N12;277.1283:[C]1[C][c][c][C]2[C][C]3[C]([C][C]([C]([C]3C(=O)O[C])[O])[O])[C]N12;278.1337:[C]1[C][c][c][C]2[C][C]3[C]([C][C]([C]([C]3C(=O)O[C])[O])[O])[C]N12;345.1537:[C]1[C]c2[c][c]nc2[C]3[C][C]4[C]([C][C]([C]([C]4C(=O)O[C])[O])O[C]=O)[C]N13;346.1565:[C]1[C]c2[c][c]nc2[C]3[C][C]4[C]([C][C]([C]([C]4C(=O)O[C])[O])O[C]=O)[C]N13;363.1668:[C](=[C]c1[c]c(c(c([c]1)O[C])O[C])O[C])C(=O)O[C]2[C][C]([C])[C]([C])[C][C]2[O];431.1898:[C](=[C]c1[c]c(c(c([c]1)O[C])O[C])O[C])C(=O)O[C]2[C][C]3[C][N][C][C][C]3[C]([C]2)C(=O)O[C];432.1974:[C](=[C]c1[c]c(c(c([c]1)O[C])O[C])O[C])C(=O)O[C]2[C][C]3[C][N][C][C][C]3[C]([C]2)C(=O)O[C];449.2003:[C](=[C]c1[c]c(c(c([c]1)O[C])O[C])O[C])C(=O)O[C]2[C][C]3[C][N][C][C][C]3[C]([C]2[O])C(=O)O[C];517.2287:[c]1[c]c([c]c2c1c3[C][C]N4[C][C]([C][C]OC([C]=[C]c5[c]c(c(c([c]5)O[C])O[C])O[C])=O)[C][C][C]4c3n2)O[C];535.2371:[c]1[c]c([c]c2c1[c]c([C]3[C][C]4[C]([C][C]([C]([C]4)[O])OC([C]=[C]c5[c]c(c(c([c]5)O[C])O[C])O[C])=O)[C][N]3)n2)O[C] 620.27338086 CNP0234434 C34H40N2O9 69.0335:[C4H5O]+;87.0441:[C4H6O2]+H+;105.0545:[C7H6N]+H+;155.0701:[C8H8O3+2H]+H+;156.0741:[C8H11O3]+H+;173.0804:[C11H11NO]+;174.0878:[C11H11NO]+H+;221.079:[C12H13O4]+;241.1073:[C12H15O5+H]+H+;242.1089:[C12H15O5+2H]+H+;259.118:[C15H15NO3+H]+H+;260.1231:[C15H20NO3-2H]+;277.1283:[C15H20NO4-H]+;278.1337:[C15H20NO4]+;345.1537:[C18H21N2O5]+;346.1565:[C18H21N2O5]+H+;363.1668:[C20H25O6+H]+H+;431.1898:[C23H27NO7+H]+H+;432.1974:[C23H27NO7+2H]+H+;449.2003:[C23H29NO8+H]+H+;517.2287:[C30H34N2O6-H]+;535.2371:[C30H33N2O7+H]+H+ UHFFFAOYSA BAEMOZCXZHSULI 253.53787182007645 69.0335_442.4;87.0441_171.3;105.0545_69.2;155.0701_999.0;156.0741_114.2;173.0804_299.7;174.0878_49.9;221.079_29.3;241.1073_349.7;242.1089_30.7;259.118_542.3;260.1231_45.7;277.1283_149.9;278.1337_29.3;345.1537_392.5;346.1565_107.0;363.1668_61.4;431.1898_135.6;432.1974_32.1;449.2003_114.2;517.2287_39.2;535.2371_135.6 22 24 720 720_CNP0234434 0.008649654131079916 0.731703942575273 InChI=1S/C36H36N4O6/c1-8-19-16(3)23-12-24-17(4)21(10-11-29(42)45-6)33(39-24)31-32(36(44)46-7)35(43)30-18(5)25(40-34(30)31)13-27-20(9-2)22(15-41)28(38-27)14-26(19)37-23/h8,12-15,17,21,32,37-38H,1,9-11H2,2-7H3 1056.0;348.0;1224.0;2186.0;2186.0;1920.0;2020.0;1921.0;1772.0;1921.0;2021.0;2185.0;2285.0;1921.0;2021.0;1920.0;1921.0;1921.0;2185.0;1244.0;1144.0;1772.0;796.0;448.0 2 69.0335:[C]([C][C])[C]=O;87.0441:[C]([C])C(=O)O[C];105.0545:[C](=[C])c1c([C])[c]n[c]1;155.0701:[C](=[C])c1c([C])c([c][c])nc1[c][c];156.0741:[C](=[C])c1c([C])c([c][c])nc1[c][c];173.0804:[C]([C])c1c([C]=O)[c]nc1[c][c]n[c];174.0878:[C]([C])c1c([C]=O)[c]nc1[c][c]n[c];191.0904:[C]([C][C]1[C]([C])[c]nc1[c][c])C(=O)O[C];221.079:[C](=[C])c1c([C])[c]nc1[c]c2c([C]=O)[c]c([c])n2;241.1073:[C]([C])c1c([C]=O)c([c])nc1[c]c(C([C])=[C][C]=O)[n];242.1089:[C]([C])c1c([C]=O)c([c])nc1[c]c(C([C])=[C][C]=O)[n];259.118:[C]([C])[c]c([c]c1C([C])=C([c]n1)C([C]C(=O)O[C])=O)[n];260.1231:[C]([C])[c]c([c]c1C([C])=C([c]n1)C([C]C(=O)O[C])=O)[n];277.1283:[C]([C][C]1[C]([C])[c]nc1c([C]C(=O)O[C])[c][n])C(=O)O[C];278.1337:[C]([C][C]1[C]([C])[c]nc1c([C]C(=O)O[C])[c][n])C(=O)O[C];327.1419:[C]([C][C]1[C]([C])[c]nc1c([C]C(=O)O[C])c2[C]=C([C])[c]n2)C(=O)O[C];345.1537:[C](=[C])c1c([C])[c]nc1[c]c2c([C]=O)c([C][C])c([c]c(C([C])=[C][C]=O)[n])n2;346.1565:[C](=[C])c1c([C])[c]nc1[c]c2c([C]=O)c([C][C])c([c]c(C([C])=[C][C]=O)[n])n2;363.1668:[C](=[C])c1c([C])c([c]c2[C]([C])[C]([C][C]C(=O)O[C])c([c])n2)nc1[c][c][c][C]=O;431.1898:[C](=[C])c1c([C])c2[c]c3[C]([C])[C]c([c]c4[C]=C([C])c([c]c5c([C][C])c([C]=O)c([c]c1n2)n5)n4)n3;432.1974:[C](=[C])c1c([C])c2[c]c3[C]([C])[C]c([c]c4[C]=C([C])c([c]c5c([C][C])c([C]=O)c([c]c1n2)n5)n4)n3;449.2003:[C]([C][C]1[C]([C])c([c]c2c([C])[c][c]n2)nc1c3[C](C(C4=C([C])[c]nc43)=O)C(=O)O[C])C(=O)O[C];517.2287:[C](=[C])c1c([C])c2[c]c3[C]([C])[C]([C])c(c4[C](C(C5=C([C])c([c]c6c([C][C])[c]c([c]c1n2)n6)nc54)=O)C(=O)O[C])n3;535.2371:[C](=[C])c1c([C])c2[c]c3[C]([C])[C]c(c4[C](C(C5=C([C])c([c]c6c([C][C])c([C]=O)c([c]c1n2)n6)nc54)=O)C(=O)O[C])n3 620.2634848719998 CNP0426489 C36H36N4O6 69.0335:[C4H4O]+H+;87.0441:[C4H7O2]+;105.0545:[C7H7N]+;155.0701:[C11H9N]+;156.0741:[C11H9N]+H+;173.0804:[C10H8N2O]+H+;174.0878:[C10H8N2O+H]+H+;191.0904:[C11H12NO2]+H+;221.079:[C14H11N2O-2H]+;241.1073:[C14H12N2O2]+H+;242.1089:[C14H12N2O2+H]+H+;259.118:[C14H14N2O3]+H+;260.1231:[C14H14N2O3+H]+H+;277.1283:[C14H16N2O4]+H+;278.1337:[C14H16N2O4+H]+H+;327.1419:[C18H19N2O4]+;345.1537:[C21H19N3O2]+;346.1565:[C21H19N3O2]+H+;363.1668:[C22H22N2O3]+H+;431.1898:[C28H25N4O-2H]+;432.1974:[C28H25N4O-H]+;449.2003:[C25H24N3O5+2H]+H+;517.2287:[C32H30N4O3-H]+;535.2371:[C32H29N4O4+H]+H+ UHFFFAOYSA XBDVHFBAQCBYJU 248.90634355423924 69.0335_442.4;87.0441_171.3;105.0545_69.2;155.0701_999.0;156.0741_114.2;173.0804_299.7;174.0878_49.9;191.0904_32.8;221.079_29.3;241.1073_349.7;242.1089_30.7;259.118_542.3;260.1231_45.7;277.1283_149.9;278.1337_29.3;327.1419_142.7;345.1537_392.5;346.1565_107.0;363.1668_61.4;431.1898_135.6;432.1974_32.1;449.2003_114.2;517.2287_39.2;535.2371_135.6 24 24 720 720_CNP0426489 0.00839322299752946 0.7255294666361917 InChI=1S/C36H36N4O6/c1-8-19-16(3)23-12-24-17(4)21(10-11-29(42)45-6)33(39-24)31-32(36(44)46-7)35(43)30-18(5)25(40-34(30)31)13-27-20(9-2)22(15-41)28(38-27)14-26(19)37-23/h8,12-15,17,21,32,37,40H,1,9-11H2,2-7H3 1056.0;348.0;1224.0;1922.0;1920.0;2185.0;2185.0;2184.0;1672.0;2185.0;2285.0;2185.0;2285.0;2185.0;2022.0;1784.0;2185.0;2185.0;2185.0;1244.0;1144.0;1672.0;796.0;448.0 2 69.0335:[C]([C][C])[C]=O;87.0441:[C]([C])C(=O)O[C];105.0545:[C](=[C])c1c([C])[c]n[c]1;155.0701:[C](=[C])c1c([C])c([c][c])nc1[c][c];156.0741:[C](=[C])c1c([C])[c]nc1[c][c]n[c];173.0804:[C]([C])C1=C([C]=O)c([c][c][n])nc1[c];174.0878:[C]([C])C1=C([C]=O)c([c][c][n])nc1[c];191.0904:[C]([C][C]1[C]([C])c([c])nc1[c])C(=O)O[C];221.079:[C](=[C])c1c([C])[c]nc1[c]c2C([C]=O)=[C]c([c])n2;241.1073:[C]([C])C1=C([C]=O)c([c])nc1[c]c(c([C])[c][C]=O)[n];242.1089:[C]([C])C1=C([C]=O)c([c])nc1[c]c(c([C])[c][C]=O)[n];259.118:[C]([C])[C]c([c]c1c([C])c([c]n1)C([C]C(=O)O[C])=O)[n];260.1231:[C]([C])[C]c([c]c1c([C])c([c]n1)C([C]C(=O)O[C])=O)[n];277.1283:[C](=[C])[c]c([c]c1C([C]=O)=C([C][C])c([c])n1)nc([c][c])[c][C];278.1337:[C](=[C])c1c([C])c([c][c][C][C])nc1[c]c(C([C]=O)=[C][C][C])[n];327.1419:[C]([C][C]1[C]([C])[c]nc1c2[C](C(c3c([C])[c]nc32)=O)C(=O)O[C])[C]=O;345.1537:[C]([C][C]([C][C])c(c1[C](C(c2c([C])[c]nc21)=O)C(=O)O[C])[n])C(=O)O[C];346.1565:[C]([C][C]1[C]([C])c([c]c([c][C])[n])nc1[c][C]([C]=O)C(=O)O[C])C(=O)O[C];363.1668:[C](=[C])c1c([C])c([c]c2[C]([C])[C]([C][C]C(=O)O[C])c([c])n2)nc1[c][c][C][C]=O;431.1898:[C](=[C])c1c([C])c2[c]c3[C]([C])[C]c([c]c4[c]c([C])c([c]c5C([C][C])=C([C]=O)c([c]c1n2)n5)n4)n3;432.1974:[C](=[C])c1c([C])c2[c]c3[C]([C])[C]c([c]c4[c]c([C])c([c]c5C([C][C])=C([C]=O)c([c]c1n2)n5)n4)n3;449.2003:[C]([C][C]1[C]([C])c([c]c2c([C])[c][c]n2)nc1c3[C](C(c4c([C])[c]nc43)=O)C(=O)O[C])C(=O)O[C];517.2287:[C](=[C])c1c([C])c2[c]c3[C]([C])[C]([C])c(c4[C](C(c5c([C])c([c]c6C([C][C])=[C]c([c]c1n2)n6)nc54)=O)C(=O)O[C])n3;535.2371:[C](=[C])c1c([C])c2[c]c3[C]([C])[C]c(c4[C](C(c5c([C])c([c]c6C([C][C])=C([C]=O)c([c]c1n2)n6)nc54)=O)C(=O)O[C])n3 620.263484872 CNP0359578 C36H36N4O6 69.0335:[C4H4O]+H+;87.0441:[C4H7O2]+;105.0545:[C7H7N]+;155.0701:[C11H9N]+;156.0741:[C10H8N2]+;173.0804:[C10H9N2O]+;174.0878:[C10H9N2O]+H+;191.0904:[C11H13NO2]+;221.079:[C14H10N2O-H]+;241.1073:[C14H12N2O2]+H+;242.1089:[C14H12N2O2+H]+H+;259.118:[C14H14N2O3]+H+;260.1231:[C14H14N2O3+H]+H+;277.1283:[C18H16N2O]+H+;278.1337:[C18H19N2O-H]+;327.1419:[C18H16N2O4+2H]+H+;345.1537:[C18H20N2O5]+H+;346.1565:[C18H21N2O5]+H+;363.1668:[C22H22N2O3]+H+;431.1898:[C28H25N4O-2H]+;432.1974:[C28H25N4O-H]+;449.2003:[C25H25N3O5+H]+H+;517.2287:[C32H30N4O3-H]+;535.2371:[C32H29N4O4+H]+H+ UHFFFAOYSA NUQASTRTTSQPAJ 246.80595002082288 69.0335_442.4;87.0441_171.3;105.0545_69.2;155.0701_999.0;156.0741_114.2;173.0804_299.7;174.0878_49.9;191.0904_32.8;221.079_29.3;241.1073_349.7;242.1089_30.7;259.118_542.3;260.1231_45.7;277.1283_149.9;278.1337_29.3;327.1419_142.7;345.1537_392.5;346.1565_107.0;363.1668_61.4;431.1898_135.6;432.1974_32.1;449.2003_114.2;517.2287_39.2;535.2371_135.6 24 24 720 720_CNP0359578 0.00838775577998117 0.7033965850616685 InChI=1S/C36H36N4O6/c1-9-20-16(3)23-13-25-18(5)22(11-12-29(41)45-7)32(39-25)31-33-30(34(42)36(31,44)35(43)46-8)19(6)26(40-33)15-28-21(10-2)17(4)24(38-28)14-27(20)37-23/h9,13-15,18,22,44H,1,10-12H2,2-8H3 1056.0;348.0;960.0;1614.0;1614.0;2021.0;1657.0;1349.0;1449.0;2021.0;1713.0;2167.0;1144.0;1756.0;1713.0;1044.0;1144.0;1921.0;808.0;448.0 2 69.0335:[C]([C][C])[C]=O;87.0441:[C]([C])C(=O)O[C];105.0545:[C](=[C])c1c([C])[c]n[c]1;155.0701:[C](=[C])c1c([C])c([c][c])nc1[c][c];156.0741:[C]([C])c1c([C])c([c][c])nc1[c][c];173.0804:[C]([C])[c][c][c]c1c([C])c([c]n1)[C]=O;191.0904:[C]([C][C]1[C]([C])[c]nc1[c][c])C(=O)O[C];241.1073:[C]([C][C]([C][C])[c][c][C](C(=O)O[C])[O])C(=O)O[C];242.1089:[C]([C][C]([C][C])[c][c][C](C(=O)O[C])[O])C(=O)O[C];259.118:[C](=[C])[c][c][c]c1c([C])c([C][C])c([c]c2c([C])[c][c]n2)n1;260.1231:[C](=[C])[c]c([c]c1c([C])c([C][C])c([c][c])n1)nc([c])[c][C];278.1337:[C](=[C])c1c([C])c([c]c2[C]([C])[C]([C][C][C]O[C])[c]n2)nc1[c];327.1419:[C][C][C]1[C]([C])[c]nc1c2c3c(c([C])c([c])n3)C(C2(C(=O)O[C])[O])=O;345.1537:[C]([C][C]1[C]([C])[c]nc1c(c2[c]c([C])[c]n2)[C](C(=O)O[C])[O])C(=O)O[C];346.1565:[C](=[C])c1c([C])c([c]c2[C]([C])[C]([C][C]C(=O)O[C])c([c])n2)nc1[c][c][c][C];431.1898:[C]([C])c1c([C])c([c])nc1[c]c2c([C])c3c(c(c4[C]([C])[C]([C])[c]n4)C(C3=O)(C(=O)O[C])[O])n2;432.1974:[C]([C])c1c([C])c([c])nc1[c]c2c([C])c3c(c(c4[C]([C])[C]([C])[c]n4)C(C3=O)(C(=O)O[C])[O])n2;449.2003:[C](=[C])c1c([C])c([c]c2[C]([C])[C]([C][C]C(=O)O[C])c([c][C](C(=O)O[C])[O])n2)nc1[c]c([c][C])[n];517.2287:[C](=[C])c1c([C])c2[c]c3[C]([C])[C]([C])c(c4c5c(c([C])c([c]c6c([C][C])c([C])c([c]c1n2)n6)n5)C(C4([C]=O)[O])=O)n3;535.2371:[C](=[C])c1c([C])c2[c]c3[C]([C])[C]c(c4c5c(c([C])c([c]c6c([C][C])c([C])c([c]c1n2)n6)n5)C(C4(C(=O)O[C])[O])=O)n3 620.2634848719998 CNP0338773 C36H36N4O6 69.0335:[C4H4O]+H+;87.0441:[C4H7O2]+;105.0545:[C7H6N]+H+;155.0701:[C11H8N]+H+;156.0741:[C11H10N]+;173.0804:[C11H9NO+H]+H+;191.0904:[C11H12NO2]+H+;241.1073:[C12H16O5]+H+;242.1089:[C12H16O5+H]+H+;259.118:[C18H16N2-H]+;260.1231:[C18H17N2-H]+;278.1337:[C18H20N2O-2H]+;327.1419:[C18H17N2O4+H]+H+;345.1537:[C18H19N2O5+H]+H+;346.1565:[C22H23N2O2-H]+;431.1898:[C25H24N3O4]+H+;432.1974:[C25H24N3O4+H]+H+;449.2003:[C25H27N3O5]+;517.2287:[C32H27N4O3+H]+H+;535.2371:[C32H29N4O4+H]+H+ UHFFFAOYSA ZWPZBUQZKQDKAN 239.2769286441657 69.0335_442.4;87.0441_171.3;105.0545_69.2;155.0701_999.0;156.0741_114.2;173.0804_299.7;191.0904_32.8;241.1073_349.7;242.1089_30.7;259.118_542.3;260.1231_45.7;278.1337_29.3;327.1419_142.7;345.1537_392.5;346.1565_107.0;431.1898_135.6;432.1974_32.1;449.2003_114.2;517.2287_39.2;535.2371_135.6 20 24 720 720_CNP0338773 0.008049564183250505 0.6972716075126257 InChI=1S/C34H40N2O9/c35-26-16-19(10-12-36-26)9-11-34(43)31(41)25(17-37)45-33(32(34)42)44-24-8-4-7-21-28(24)30(40)27-22(29(21)39)14-20(15-23(27)38)13-18-5-2-1-3-6-18/h4,7-8,10,12,14-16,18,22,25,27,31-33,37-38,41-43H,1-3,5-6,9,11,13,17H2,(H2,35,36) 1144.0;1044.0;1058.0;1504.0;1404.0;1404.0;1504.0;708.0;1068.0;708.0;1013.0;1013.0;1113.0;1256.0;1156.0;1144.0;1244.0;1168.0;1592.0;1668.0;1404.0;1056.0 2 69.0335:[C](=[C])[C]=[C][O];87.0441:[C]([C])[C]([C][O])[O];105.0545:[C][C]c([c][c])[c]c=[N];155.0701:[C]([C][c][c])[C]([C]([C][C][O])[O])[O];156.0741:[C]([C][c][c])[C]([C]([C][C][O])[O])[O];173.0804:[C]([C][c][c])[C]([C]([C]([C][O])[O])[O])[O];174.0878:[C]([C][c][c])[C]([C]([C]([C][O])[O])[O])[O];191.0904:[C]([C])C1([C]([C]([C][O])O[C][C]1[O])[O])[O];221.079:[C]([C]c1[c][c]nc([c]1)=[N])[C]([C]([C]([C])[O])[O])[O];241.1073:[C]([C]c1[c][c]nc([c]1)=[N])[C]([C]([C]([C][O])[O])[O])[O];242.1089:[C]([C][c][c]c=[N])C1([C]([C]([C][O])O[C][C]1[O])[O])[O];259.118:[C]([C][c][c]c=[N])C1([C]([C]([C][O])O[C]([C]1[O])[O])[O])[O];260.1231:[C]([C][c][c]c=[N])C1([C]([C]([C][O])O[C]([C]1[O])[O])[O])[O];277.1283:[C]1[C][C][C][C]([C]1)[C][C]=[C][C]2[C]C(c3c([c][c][c][c]3)C2=O)=O;278.1337:[C]1[C][C][C][C]([C]1)[C][C]=[C][C]2[C]C(c3c([c][c][c][c]3)C2=O)=O;345.1537:[c]1[c][c]c([c][c]1)O[C]2[C](C([C][C]c3[c][c]nc([c]3)=[N])([C]([C]O2)[O])[O])[O];346.1565:[c]1[c][c]c([c][c]1)O[C]2[C](C([C][C]c3[c][c]nc([c]3)=[N])([C]([C]O2)[O])[O])[O];363.1668:[C]1[C][C][C][C]([C]1)[C]C2=[C][C]3[C]([C]=[C]2)C(c4c([c][c][c]c4O[C][C][O])C3=O)=O;431.1898:[c]1[c][c]c(c([c]1)C([C][C])=O)O[C]2[C](C([C][C]c3[c][c]nc([c]3)=[N])([C]([C]([C][O])O2)[O])[O])[O];449.2003:[C]1[C][C][C][C]([C]1)[C]C2=[C][C]3[C](C(=[C]2)[O])C(c4c([c][c][c]c4O[C][C]([C]([C][C][c])[O])[O])C3=O)=O;517.2287:[C]([C])[C]([C][C])[C]C1=[C][C]2[C](C(=[C]1)[O])C(c3c([c][c][c]c3O[C][C]([C]([C][C]c4[c][c]nc([c]4)=[N])[O])[O])C2=O)=O;535.2371:[C]1[C][C][C][C]([C]1)[C]C2=[C][C]3[C](C(=[C]2)[O])C(c4c([c][c][c]c4O[C]5[C](C([C][C][c][c])([C]([C]([C])O5)[O])[O])[O])C3=O)=O 620.27338086 CNP0006745 C34H40N2O9 69.0335:[C4H3O+H]+H+;87.0441:[C4H7O2]+;105.0545:[C7H8N-H]+;155.0701:[C8H12O3-H]+;156.0741:[C8H12O3]+;173.0804:[C8H12O4]+H+;174.0878:[C8H12O4+H]+H+;191.0904:[C8H14O5]+H+;221.079:[C11H13N2O3]+;241.1073:[C11H16N2O4]+H+;242.1089:[C11H16NO5]+;259.118:[C11H16NO6]+H+;260.1231:[C11H16NO6+H]+H+;277.1283:[C19H19O2-2H]+;278.1337:[C19H19O2-H]+;345.1537:[C18H19N2O5+H]+H+;346.1565:[C18H19N2O5+2H]+H+;363.1668:[C23H21O4+H]+H+;431.1898:[C22H24N2O7+2H]+H+;449.2003:[C27H29O6]+;517.2287:[C30H32N2O6]+H+;535.2371:[C31H34O8]+H+ UHFFFAOYSA SXENZLWYYCGQRN 237.1933731548809 69.0335_442.4;87.0441_171.3;105.0545_69.2;155.0701_999.0;156.0741_114.2;173.0804_299.7;174.0878_49.9;191.0904_32.8;221.079_29.3;241.1073_349.7;242.1089_30.7;259.118_542.3;260.1231_45.7;277.1283_149.9;278.1337_29.3;345.1537_392.5;346.1565_107.0;363.1668_61.4;431.1898_135.6;449.2003_114.2;517.2287_39.2;535.2371_135.6 22 24 720 720_CNP0006745 0.008285937490743201 0.6684245506514107 InChI=1S/C33H40N4O6S/c1-19(38)35-23-14-12-20-17-27(41-2)31(42-3)32(43-4)30(20)21-13-15-24(26(39)18-22(21)23)34-16-7-5-6-11-29(40)37-33-36-25-9-8-10-28(25)44-33/h13,15,17-18,23H,5-12,14,16H2,1-4H3,(H,34,39)(H,35,38)(H,36,37,40) 1161.0;1224.0;1859.0;1920.0;2020.0;1144.0;1044.0;1101.0;1201.0;1529.0;1529.0;1056.0;1056.0;696.0;696.0;710.0;796.0;2082.0;973.0;1584.0;1001.0 2 69.0335:[C]([C])[C][C][O];87.0441:[c]([c]O[C])O[C];105.0545:[C]1[C][C][c]c1n[c][N];155.0701:[c][c]c(c([c]O[C])O[C])O[C];156.0741:[c][c]c(c([c]O[C])O[C])O[C];173.0804:[C][C][C][C][N]c1[c][c][c][c][c]c1=O;174.0878:[C][C][C][C][N]c1[c][c][c][c][c]c1=O;191.0904:[c]1[c][c]c([c]c(c1[N])=O)[C]N=C([C])[O];221.079:[C]([C][C][C])[C]C(=Nc1nc([C])c([C])s1)[O];241.1073:[C]1[C][c][c]-c2[c][c]c(c([c]c2[C]1N=C([C])[O])=O)[N];242.1089:[C]1[C][c][c]-c2[c][c]c(c([c]c2[C]1N=C([C])[O])=O)[N];259.118:[C]([C][C][C][N][c][c])[C][C]=Nc1nc2[C][C][C]c2s1;260.1231:[C]([C][C][C][N][c][c])[C][C]=Nc1nc2[C][C][C]c2s1;277.1283:[C]([C][C][C][N][c][c])[C]C(=Nc1nc2[C][C][C]c2s1)[O];278.1337:[C]([C][C][C][N][c][c])[C]C(=Nc1nc2[C][C][C]c2s1)[O];327.1419:[C]1[C]c2[c]c(c(c(c2-c3[c][c]c(c([c]c3[C]1)=O)[N])O[C])O[C])O[C];345.1537:[C]1[C]c2[c]c(c(c(c2-c([c])c([c]c=O)[C]1N=C([C])[O])O[C])O[C])O[C];363.1668:[C]([C][C][C][N]c1[c][c][c]c([c]c1=O)[C]([C])N=C([C])[O])[C]C(=N[c]s)[O];449.2003:[C]([C][C][C][N]c1[c][c]c-2c([c]c1=O)[C]([C][C]c3[c][c]c(c(c32)O[C])O[C])N=C([C])[O])[C][C][O];517.2287:[C]([C][C][C][N]c1[c][c]c-2c([c]c1=O)[C]([C][C]c([c])c2[c]O[C])N=[C][C])[C]C(=Nc3nc4[C][C][C]c4s3)[O];535.2371:[C]([C][C][C][N][c][c][c]c-1c([c])[C][C][C]c2[c]c(c(c(c21)O[C])O[C])O[C])[C]C(=Nc3nc4[C][C][C]c4s3)[O] 620.2668559999998 CNP0269319 C33H40N4O6S 69.0335:[C4H7O-2H]+;87.0441:[C4H6O2]+H+;105.0545:[C6H6N2-H]+;155.0701:[C8H10O3]+H+;156.0741:[C8H10O3+H]+H+;173.0804:[C11H12NO-H]+;174.0878:[C11H12NO]+;191.0904:[C10H9N2O2+H]+H+;221.079:[C11H15N2OS-2H]+;241.1073:[C14H13N2O2]+;242.1089:[C14H13N2O2]+H+;259.118:[C14H17N3S]+;260.1231:[C14H17N3S]+H+;277.1283:[C14H19N3OS]+;278.1337:[C14H19N3OS]+H+;327.1419:[C19H19NO4+H]+H+;345.1537:[C19H21NO5+H]+H+;363.1668:[C18H22N3O3S+2H]+H+;449.2003:[C26H29N2O5]+;517.2287:[C29H32N4O3S]+H+;535.2371:[C30H36N3O4S]+H+ UHFFFAOYSA NIYIYLBOTBYWCY 227.38036679010025 69.0335_442.4;87.0441_171.3;105.0545_69.2;155.0701_999.0;156.0741_114.2;173.0804_299.7;174.0878_49.9;191.0904_32.8;221.079_29.3;241.1073_349.7;242.1089_30.7;259.118_542.3;260.1231_45.7;277.1283_149.9;278.1337_29.3;327.1419_142.7;345.1537_392.5;363.1668_61.4;449.2003_114.2;517.2287_39.2;535.2371_135.6 21 24 720 720_CNP0269319 0.008173898837973018 0.666140790348083 InChI=1S/C33H40N4O6S/c1-7-17(2)29(32(40)37-33-36-24-9-8-10-27(24)44-33)35-23-14-12-20-21(16-25(23)39)22(34-18(3)38)13-11-19-15-26(41-4)30(42-5)31(43-6)28(19)20/h12,14-17,22,29H,7-11,13H2,1-6H3,(H,34,38)(H,35,39)(H,36,37,40) 1465.0;1224.0;1859.0;1920.0;2020.0;1491.0;1591.0;1101.0;753.0;1529.0;1529.0;1056.0;1056.0;696.0;696.0;710.0;796.0;2082.0;973.0;1584.0;1001.0 2 69.0335:[c]([c])c([c])=O;87.0441:[c]([c]O[C])O[C];105.0545:[C]1[C][C][c]c1n[c][N];155.0701:[c][c]c(c([c]O[C])O[C])O[C];156.0741:[c][c]c(c([c]O[C])O[C])O[C];173.0804:[C]([C])[C]([C])[C](C(=N[c]s)[O])[N];174.0878:[C]([C])[C]([C])[C](C(=N[c]s)[O])[N];191.0904:[c]1[c][c]c([c]c(c1[N])=O)[C]N=C([C])[O];221.079:[C]1[C][C]c2c1nc(N=C([C][C]([C])[C])[O])s2;241.1073:[C]1[C][c][c]-c2[c][c]c(c([c]c2[C]1N=C([C])[O])=O)[N];242.1089:[C]1[C][c][c]-c2[c][c]c(c([c]c2[C]1N=C([C])[O])=O)[N];259.118:[C]([C])[C]([C])[C]([C]=Nc1nc2[C][C][C]c2s1)[N][c][c];260.1231:[C]([C])[C]([C])[C]([C]=Nc1nc2[C][C][C]c2s1)[N][c][c];277.1283:[C]([C])[C]([C])[C](C(=Nc1nc2[C][C][C]c2s1)[O])[N][c][c];278.1337:[C]([C])[C]([C])[C](C(=Nc1nc2[C][C][C]c2s1)[O])[N][c][c];327.1419:[C]1[C]c2[c]c(c(c(c2-c3[c][c]c(c([c]c3[C]1)=O)[N])O[C])O[C])O[C];345.1537:[C]1[C]c2[c]c(c(c(c2-c([c])c([c]c=O)[C]1N=C([C])[O])O[C])O[C])O[C];363.1668:[C]([C])[C]([C])[C](C(=N[c]s)[O])[N]c1[c][c][c]c([c]c1=O)[C]([C])N=C([C])[O];449.2003:[C]([C])[C]([C])[C]([C][O])[N]c1[c][c]c-2c([c]c1=O)[C]([C][C]c3[c][c]c(c(c32)O[C])O[C])N=C([C])[O];517.2287:[C]([C])[C]([C])[C](C(=Nc1nc2[C][C][C]c2s1)[O])[N]c3[c][c]c-4c([c]c3=O)[C]([C][C]c([c])c4[c]O[C])N=[C][C];535.2371:[C]([C])[C]([C])[C](C(=Nc1nc2[C][C][C]c2s1)[O])[N][c][c][c]c-3c([c])[C][C][C]c4[c]c(c(c(c43)O[C])O[C])O[C] 620.2668559999998 CNP0408167 C33H40N4O6S 69.0335:[C4H2O+2H]+H+;87.0441:[C4H6O2]+H+;105.0545:[C6H6N2-H]+;155.0701:[C8H10O3]+H+;156.0741:[C8H10O3+H]+H+;173.0804:[C7H12N2OS]+H+;174.0878:[C7H12N2OS+H]+H+;191.0904:[C10H9N2O2+H]+H+;221.079:[C11H14N2OS-H]+;241.1073:[C14H13N2O2]+;242.1089:[C14H13N2O2]+H+;259.118:[C14H17N3S]+;260.1231:[C14H17N3S]+H+;277.1283:[C14H19N3OS]+;278.1337:[C14H19N3OS]+H+;327.1419:[C19H19NO4+H]+H+;345.1537:[C19H21NO5+H]+H+;363.1668:[C18H22N3O3S+2H]+H+;449.2003:[C26H29N2O5]+;517.2287:[C29H32N4O3S]+H+;535.2371:[C30H36N3O4S]+H+ UHFFFAOYSA QSKRLVCLNKYCFT 226.60349189086853 69.0335_442.4;87.0441_171.3;105.0545_69.2;155.0701_999.0;156.0741_114.2;173.0804_299.7;174.0878_49.9;191.0904_32.8;221.079_29.3;241.1073_349.7;242.1089_30.7;259.118_542.3;260.1231_45.7;277.1283_149.9;278.1337_29.3;327.1419_142.7;345.1537_392.5;363.1668_61.4;449.2003_114.2;517.2287_39.2;535.2371_135.6 21 24 720 720_CNP0408167 0.008162583532393826 0.6510795697849893 InChI=1S/C33H40N4O6S/c1-19(38)35-23-14-12-20-17-27(41-2)31(42-3)32(43-4)30(20)21-13-15-24(26(39)18-22(21)23)34-16-8-11-29(40)37-33-36-25-9-6-5-7-10-28(25)44-33/h13,15,17-18,23H,5-12,14,16H2,1-4H3,(H,34,39)(H,35,38)(H,36,37,40) 1118.0;1224.0;1101.0;2020.0;2184.0;2184.0;1101.0;1201.0;1529.0;1529.0;1056.0;1056.0;696.0;696.0;710.0;796.0;765.0;1584.0;1001.0 2 69.0335:[C]([C][C])[C][O];87.0441:[c]([c]O[C])O[C];155.0701:[C]([C][C][N]c([c])c=O)C(=[N])[O];156.0741:[c][c]c(c([c]O[C])O[C])O[C];173.0804:[C]1[C]c([c])[c]-c([c])[c][C]1N=C([C])[O];174.0878:[C]1[C]c([c])[c]-c([c])[c][C]1N=C([C])[O];191.0904:[c]1[c][c]c([c]c(c1[N])=O)[C]N=C([C])[O];221.079:[C]([C])c1c([C][C])sc(n1)N=C([C][C][C])[O];241.1073:[C]1[C][c][c]-c2[c][c]c(c([c]c2[C]1N=C([C])[O])=O)[N];242.1089:[C]1[C][c][c]-c2[c][c]c(c([c]c2[C]1N=C([C])[O])=O)[N];259.118:[C]1[C][C][C]c2c([C]1)nc(N=[C][C][C][C][N][c][c])s2;260.1231:[C]1[C][C][C]c2c([C]1)nc(N=[C][C][C][C][N][c][c])s2;277.1283:[C]1[C][C][C]c2c([C]1)nc(N=C([C][C][C][N][c][c])[O])s2;278.1337:[C]1[C][C][C]c2c([C]1)nc(N=C([C][C][C][N][c][c])[O])s2;327.1419:[C]1[C]c2[c]c(c(c(c2-c3[c][c]c(c([c]c3[C]1)=O)[N])O[C])O[C])O[C];345.1537:[C]1[C]c2[c]c(c(c(c2-c([c])c([c]c=O)[C]1N=C([C])[O])O[C])O[C])O[C];449.2003:[C]([C][C][N]c1[c][c]c-2c([c]c1=O)[C]([C][C]c3[c]c(c(c(c32)O[C])O[C])O[C])N=[C][C])C(=[N])[O];517.2287:[C]1[C][C][C]c2c([C]1)nc(N=C([C][C][C][N]c3[c][c]c-4c([c]c3=O)[C]([C][C]c([c])c4[c]O[C])N=[C][C])[O])s2;535.2371:[C]1[C][C][C]c2c([C]1)nc(N=C([C][C][C][N][c][c][c]c-3c([c])[C][C][C]c4[c]c(c(c(c43)O[C])O[C])O[C])[O])s2 620.2668559999998 CNP0403505 C33H40N4O6S 69.0335:[C4H7O-2H]+;87.0441:[C4H6O2]+H+;155.0701:[C7H9N2O2+H]+H+;156.0741:[C8H10O3+H]+H+;173.0804:[C11H11NO]+;174.0878:[C11H11NO]+H+;191.0904:[C10H9N2O2+H]+H+;221.079:[C11H15N2OS-2H]+;241.1073:[C14H13N2O2]+;242.1089:[C14H13N2O2]+H+;259.118:[C14H17N3S]+;260.1231:[C14H17N3S]+H+;277.1283:[C14H19N3OS]+;278.1337:[C14H19N3OS]+H+;327.1419:[C19H19NO4+H]+H+;345.1537:[C19H21NO5+H]+H+;449.2003:[C25H28N3O5-H]+;517.2287:[C29H32N4O3S]+H+;535.2371:[C30H36N3O4S]+H+ UHFFFAOYSA UALLBOHAZZGPSJ 221.48006269814152 69.0335_442.4;87.0441_171.3;155.0701_999.0;156.0741_114.2;173.0804_299.7;174.0878_49.9;191.0904_32.8;221.079_29.3;241.1073_349.7;242.1089_30.7;259.118_542.3;260.1231_45.7;277.1283_149.9;278.1337_29.3;327.1419_142.7;345.1537_392.5;449.2003_114.2;517.2287_39.2;535.2371_135.6 19 24 720 720_CNP0403505 0.00809280236900528 0.5680901207573533 InChI=1S/C34H40N2O9/c1-33(2,39)15-18-21-26(16-11-13-19(40-7)28(42-9)24(16)35(5)31(21)37)44-30-22-27(45-34(3,4)23(18)30)17-12-14-20(41-8)29(43-10)25(17)36(6)32(22)38/h11-14,18,23,30,39H,15H2,1-10H3 1224.0;1224.0;2184.0;2020.0;1213.0;1439.0;1439.0;796.0;1756.0;1056.0;696.0;696.0;1977.0;2077.0;1584.0;1101.0 2 69.0335:[c]([c])[c]O[C];87.0441:[c]([c]O[C])O[C];156.0741:c([c]O[C])([c]n([C])c=O)O[C];191.0904:[c][c]c1[c]n([C])c([c]c1O[C]([C])[C])=O;221.079:[c]1[c]c2c(c(c1O[C])O[C])nc([c]c2[O])=O;259.118:[c]1[c]c2c(c(c1O[C])O[C])n([C])[c][c]c2O[C]([C])[C];260.1231:[c]1[c]c2c(c(c1O[C])O[C])n([C])[c][c]c2O[C]([C])[C];277.1283:[c]1[c]c2c(c(c1O[C])O[C])n([C])c([c]c2O[C]([C])[C])=O;278.1337:[c]1[c]c(c(c(c1O[C])O[C])n([C])c=O)[c]OC([C])([C])[C];327.1419:[c]1[c]c2c(c(c1O[C])O[C])n([C])c(c3[C]([C][C]([C])[C])[C][C]Oc23)=O;345.1537:[c]1[c]c2c(c(c1O[C])O[C])n([C])c(c3[C]([C]C([C])([C])[O])[C][C]Oc23)=O;346.1565:[c]1[c]c2c(c(c1O[C])O[C])n([C])c(c3[C]([C]C([C])([C])[O])[C][C]Oc23)=O;431.1898:[C]1([C]C([C])([C])[O])c2c([c]c(c([c]O[C])O[C])n([C])c2=O)O[C]3c([c]OC([C])([C])[C]13)c=O;432.1974:[C]1([C]C([C])([C])[O])c2c([c]c(c([c]O[C])O[C])n([C])c2=O)O[C]3c([c]OC([C])([C])[C]13)c=O;517.2287:[c][c]c1[c]n([C])c(c2[C]([C][C]([C])[C])[C]3[C](c4c(c5[c][c]c(c(c5n([C])c4=O)O[C])O[C])OC3([C])[C])Oc12)=O;535.2371:[c]1[c]c(c(c(c1O[C])O[C])n[C])c2[c][C]([C])[C]3[C](c4c(c5[c][c]c(c(c5n([C])c4=O)O[C])O[C])OC3([C])[C])O2 620.27338086 CNP0160874 C34H40N2O9 69.0335:[C4H5O]+;87.0441:[C4H6O2]+H+;156.0741:[C7H9NO3]+H+;191.0904:[C11H11NO2+H]+H+;221.079:[C11H8NO4+2H]+H+;259.118:[C15H17NO3]+;260.1231:[C15H17NO3]+H+;277.1283:[C15H17NO4+H]+H+;278.1337:[C15H18NO4+H]+H+;327.1419:[C19H21NO4]+;345.1537:[C19H23NO5]+;346.1565:[C19H23NO5]+H+;431.1898:[C23H27NO7+H]+H+;432.1974:[C23H27NO7+2H]+H+;517.2287:[C30H32N2O6]+H+;535.2371:[C30H33N2O7+H]+H+ UHFFFAOYSA MOESFPNLZSPCLB 193.24924541110093 69.0335_442.4;87.0441_171.3;156.0741_114.2;191.0904_32.8;221.079_29.3;259.118_542.3;260.1231_45.7;277.1283_149.9;278.1337_29.3;327.1419_142.7;345.1537_392.5;346.1565_107.0;431.1898_135.6;432.1974_32.1;517.2287_39.2;535.2371_135.6 16 24 720 720_CNP0160874 0.007777394683608932 0.5315473158651556 InChI=1S/C35H40O10/c1-21(36)41-28-29(44-31(39)24-15-11-8-12-16-24)33(5)26(43-27(38)18-17-23-13-9-7-10-14-23)19-25-20-35(33,45-32(25,3)4)34(6,40)30(28)42-22(2)37/h7-18,25-26,28-30,40H,19-20H2,1-6H3 1492.0;1156.0;1256.0;1539.0;1156.0;1392.0;1492.0;1392.0;796.0;696.0;920.0;460.0;720.0 2 69.0335:[C]([C])([C])O[C];87.0441:C([C])(=O)O[C][C];173.0804:C([C])(=O)O[C][C]([C][C])OC([C])=O;174.0878:[C]([C])O[C][C]([C]([C])[O])OC([C])=O;221.079:[c]1[c][c][c]c([c]1)C(=O)O[C][C][C]OC([C])=O;259.118:C([C])(=O)O[C][C](C([C])([C]O[C]([C])[C])[O])OC([C])=O;260.1231:C([C])(=O)O[C][C](C([C])([C]O[C]([C])[C])[O])OC([C])=O;363.1668:[c]1[c][c][c]c([c]1)[C]=[C]C(=O)O[C]([C][C][C])[C]([C])[C]OC(c2[c][c][c][c][c]2)=O;431.1898:[c]1[c][c][c]c([c]1)[C]=[C]C(=O)O[C]2[C][C]3[C][C](C2([C])[C]OC(c4[c][c][c][c][c]4)=O)OC3([C])[C];432.1974:[c]1[c][c][c]c([c]1)[C]=[C]C(=O)O[C]2[C][C]3[C][C](C2([C])[C]OC(c4[c][c][c][c][c]4)=O)OC3([C])[C];449.2003:[c]1[c][c][c]c([c]1)C(=O)O[C]2[C]([C](C([C])(C34[C][C]([C][C](C23[C])[O])C([C])([C])O4)[O])OC([C])=O)[O];517.2287:[c]1[c][c][c]c([c]1)[C]=[C]C(=O)O[C]2[C][C]3[C]C4(C2([C])[C]([C]([C](C4([C])[O])OC([C])=O)OC([C])=O)[O])OC3([C])[C];535.2371:[c]1[c][c][c]c([c]1)[C]=[C]C(=O)O[C]2[C][C]3[C]C4(C2([C])[C]([C]([C](C4([C])[O])[O])[O])OC(c5[c][c][c][c][c]5)=O)OC3([C])[C] 620.2621474799998 CNP0294263 C35H40O10 69.0335:[C4H6O-H]+;87.0441:[C4H5O2+H]+H+;173.0804:[C8H10O4+2H]+H+;174.0878:[C8H12O4+H]+H+;221.079:[C12H11O4+H]+H+;259.118:[C12H18O6]+H+;260.1231:[C12H18O6+H]+H+;363.1668:[C23H22O4]+H+;431.1898:[C27H28O5-H]+;432.1974:[C27H28O5]+;449.2003:[C24H30O8+2H]+H+;517.2287:[C28H35O9+H]+H+;535.2371:[C31H34O8]+H+ UHFFFAOYSA QDISWXTVLYHRCQ 180.81834895191287 69.0335_442.4;87.0441_171.3;173.0804_299.7;174.0878_49.9;221.079_29.3;259.118_542.3;260.1231_45.7;363.1668_61.4;431.1898_135.6;432.1974_32.1;449.2003_114.2;517.2287_39.2;535.2371_135.6 13 24 720 720_CNP0294263 0.0073290864880176795 0.5177758742529713 InChI=1S/C35H40O10/c1-22(36)41-21-34-28(43-29(38)17-16-24-12-8-6-9-13-24)18-26-19-35(34,45-32(26,3)4)33(5,40)20-27(42-23(2)37)30(34)44-31(39)25-14-10-7-11-15-25/h6-17,26-28,30,40H,18-21H2,1-5H3 1256.0;696.0;1504.0;1404.0;1404.0;1504.0;696.0;2120.0;1756.0;1056.0;1056.0;920.0;460.0;696.0 2 69.0335:[C][C][C]([C])[O];87.0441:C([C])(=O)O[C][C];155.0701:C([C])(=O)O[C][C]C([C])([C][C])[O];156.0741:C([C])(=O)O[C][C]C([C])([C][C])[O];173.0804:C([C])(=O)O[C][C]C([C])([C]([C])[O])[O];174.0878:C([C])(=O)O[C][C]C([C])([C]([C])[O])[O];221.079:[c]1[c][c][c]c([c]1)C(=O)O[C][C]([C])OC([C])=O;241.1073:[c]([c])c([c])C(=O)O[C][C]([C][C]([C])[O])OC([C])=O;363.1668:[c]1[c][c][c]c([c]1)C(=O)O[C][C]([C]C([C])([C]2[C][C]C([C])([C])O2)[O])OC([C])=O;431.1898:[c]1[c][c][c]c([c]1)[C]=[C]C(=O)O[C]2[C][C]3[C][C](C2([C])[C]OC(c4[c][c][c][c][c]4)=O)OC3([C])[C];432.1974:[c]1[c][c][c]c([c]1)[C]=[C]C(=O)O[C]2[C][C]3[C][C](C2([C])[C]OC(c4[c][c][c][c][c]4)=O)OC3([C])[C];449.2003:[c]1[c][c][c]c([c]1)C(=O)O[C]2[C]([C]C([C])(C34[C][C]([C][C](C23[C][O])[O])C([C])([C])O4)[O])OC([C])=O;517.2287:[c]1[c][c][c]c([c]1)[C]=[C]C(=O)O[C]2[C][C]3[C]C4(C([C])([C][C]([C](C24[C]OC([C])=O)[O])OC([C])=O)[O])OC3([C])[C];535.2371:[c]1[c][c][c]c([c]1)[C]=[C]C(=O)O[C]2[C][C]3[C]C([C]([C])[O])(C2([C]OC([C])=O)[C]OC(c4[c][c][c][c][c]4)=O)OC3([C])[C] 620.2621474799998 CNP0362100 C35H40O10 69.0335:[C4H7O-2H]+;87.0441:[C4H6O2]+H+;155.0701:[C8H12O3-H]+;156.0741:[C8H12O3]+;173.0804:[C8H12O4]+H+;174.0878:[C8H12O4+H]+H+;221.079:[C12H12O4]+H+;241.1073:[C12H14O5+2H]+H+;363.1668:[C20H25O6+H]+H+;431.1898:[C27H27O5]+;432.1974:[C27H27O5]+H+;449.2003:[C24H30O8+2H]+H+;517.2287:[C28H35O9+H]+H+;535.2371:[C31H34O8]+H+ UHFFFAOYSA RACYNKLBFZMILD 176.13366847158755 69.0335_442.4;87.0441_171.3;155.0701_999.0;156.0741_114.2;173.0804_299.7;174.0878_49.9;221.079_29.3;241.1073_349.7;363.1668_61.4;431.1898_135.6;432.1974_32.1;449.2003_114.2;517.2287_39.2;535.2371_135.6 14 24 720 720_CNP0362100 0.007262975736688754 0.4998985474543645 InChI=1S/C38H38NO7/c1-22(2)8-9-25(20-24-6-4-7-28-27(24)14-15-30-29(28)16-17-39-30)33-35(43)38(44-3)37(45-19-5-18-40)34-31(42)21-32(46-36(33)34)23-10-12-26(41)13-11-23/h4,6-7,10-17,21-22,25,40-41,43H,5,8-9,18-20H2,1-3H3/q-1 1224.0;1224.0;2549.0;1324.0;1772.0;1672.0;1772.0;2648.0;2648.0;2548.0;696.0;1584.0;1584.0;1572.0;920.0;1156.0 2 69.0335:[c]([c])c([c])[O];87.0441:[C]([C][C]O[c])[O];105.0545:[c][c][c][c][c][c][c][n-];155.0701:[c][c][c]c1[c][c][c]c2c1[c][c][n-]2;156.0741:[c]1[c][c]c([c]c1[C])c2[c][c][n-][c]2;173.0804:[C]([C][C]O[c]c(c([c])[O])O[C])[O];174.0878:[C]([C][C]O[c]c(c([c])[O])O[C])[O];221.079:[C]([C][C]O[c]c1c([c]c(-c([c])[c])o[c]1)=O)[O];345.1537:[c]([c][c])[c][C][C]([C][C][C]([C])[C])[c]c1[c]c([c]c(-c2[c][c]c([c][c]2)[O])o1)=O;346.1565:[c]([c][c])[c][C][C]([C][C][C]([C])[C])[c]c1[c]c([c]c(-c2[c][c]c([c][c]2)[O])o1)=O;363.1668:[C]([C][C]([C])[C])[C]([C])c1c(c(c(c2c([c][c]oc12)=O)O[C][C][C][O])O[C])[O];431.1898:[c]([c][c])[c][C][C]([C][C][C]([C])[C])c1c(c([c]c2c([c]c(-c3[c][c]c([c][c]3)[O])oc12)=O)O[C])[O];432.1974:[c]([c][c])[c][C][C]([C][C][C]([C])[C])c1c(c([c]c2c([c]c(-c3[c][c]c([c][c]3)[O])oc12)=O)O[C])[O];449.2003:[C]([C][C]([C])[C])[C]([C][c][c])c1c(c(c(c2c([c]c(-c3[c][c]c([c][c]3)[O])oc12)=O)O[C][C])O[C])[O];517.2287:[c]1[c][c]c2c([c][c]c3c2[c][c][n-]3)c1[C][C]([C][C][C]([C])[C])c4c([c][c]c5c([c]c(-c6[c][c]c([c][c]6)[O])oc45)=O)[O];535.2371:[c]1[c][c]c2c([c][c]c3c2[c][c][n-]3)c1[C][C]([C][C][C]([C])[C])c4c(c(c([c]c4oc([c])-c5[c][c]c([c][c]5)[O])[O])O[C])[O] 620.2653761359102 CNP0009583 C38H38NO7- 69.0335:[C4H4O]+H+;87.0441:[C4H7O2]+;105.0545:[C7H5N+H]+H+;155.0701:[C11H7N+H]+H+;156.0741:[C11H7N+2H]+H+;173.0804:[C8H11O4+H]+H+;174.0878:[C8H11O4+2H]+H+;221.079:[C12H10O4+2H]+H+;345.1537:[C23H23O3-2H]+;346.1565:[C23H23O3-H]+;363.1668:[C20H26O6]+H+;431.1898:[C27H27O5]+;432.1974:[C27H27O5]+H+;449.2003:[C27H28O6]+H+;517.2287:[C34H28NO4+2H]+H+;535.2371:[C34H31NO5+H]+H+ UHFFFAOYSA KGZCQUAWBXTMMO 170.05227436251087 69.0335_442.4;87.0441_171.3;105.0545_69.2;155.0701_999.0;156.0741_114.2;173.0804_299.7;174.0878_49.9;221.079_29.3;345.1537_392.5;346.1565_107.0;363.1668_61.4;431.1898_135.6;432.1974_32.1;449.2003_114.2;517.2287_39.2;535.2371_135.6 16 24 720 720_CNP0009583 0.007489098502492626 0.4881345188907333 InChI=1S/C35H40O10/c1-21(36)41-26-20-33(5,40)35-29(42-22(2)37)25(32(3,4)45-35)19-27(43-31(39)24-15-11-8-12-16-24)34(35,6)30(26)44-28(38)18-17-23-13-9-7-10-14-23/h7-18,25-27,29-30,40H,19-20H2,1-6H3 1256.0;696.0;1592.0;1656.0;1056.0;1656.0;1056.0;920.0;460.0;696.0;1920.0;2120.0 2 69.0335:[C][C][C]([C])[O];87.0441:C([C])(=O)O[C][C];155.0701:C([C])(=O)O[C]1[C]C([C])([C])O[C]1;156.0741:C([C])(=O)O[C]1[C]C([C])([C])O[C]1;221.079:[c]([c])c([c])[C]=[C]C(=O)O[C][C]([C])OC([C])=O;241.1073:[C](=[C][c][c])C(=O)O[C][C]([C][C]([C])[O])OC([C])=O;363.1668:[c]1[c][c][c]c([c]1)C(=O)O[C][C]([C])C2([C]([C]C([C])([C])O2)OC([C])=O)[C]([C])[O];431.1898:[c]1[c][c][c]c([c]1)[C]=[C]C(=O)O[C]C2([C])[C]([C][C]3[C][C]2OC3([C])[C])OC(c4[c][c][c][c][c]4)=O;432.1974:[c]1[c][c][c]c([c]1)[C]=[C]C(=O)O[C]C2([C])[C]([C][C]3[C][C]2OC3([C])[C])OC(c4[c][c][c][c][c]4)=O;449.2003:[c]1[c][c][c]c([c]1)C(=O)O[C]2[C][C]3[C](C4(C([C])([C][C]([C](C24[C])[O])[O])[O])OC3([C])[C])OC([C])=O;517.2287:[c]1[c][c][c]c([c]1)[C]=[C]C(=O)O[C]2[C]([C]C([C])(C34[C]([C]([C][C](C23[C])[O])C([C])([C])O4)OC([C])=O)[O])OC([C])=O;535.2371:[c]1[c][c][c]c([c]1)[C]=[C]C(=O)O[C]C2([C])[C]([C][C]3[C](C2([C]([C])[O])OC3([C])[C])OC([C])=O)OC(c4[c][c][c][c][c]4)=O 620.2621474799998 CNP0148973 C35H40O10 69.0335:[C4H7O-2H]+;87.0441:[C4H6O2]+H+;155.0701:[C8H11O3]+;156.0741:[C8H11O3]+H+;221.079:[C12H12O4]+H+;241.1073:[C12H14O5+2H]+H+;363.1668:[C20H24O6+2H]+H+;431.1898:[C27H27O5]+;432.1974:[C27H27O5]+H+;449.2003:[C24H30O8+2H]+H+;517.2287:[C28H35O9+H]+H+;535.2371:[C31H34O8]+H+ UHFFFAOYSA HRJAUSFIYSBLLI 166.05046274873808 69.0335_442.4;87.0441_171.3;155.0701_999.0;156.0741_114.2;221.079_29.3;241.1073_349.7;363.1668_61.4;431.1898_135.6;432.1974_32.1;449.2003_114.2;517.2287_39.2;535.2371_135.6 12 24 720 720_CNP0148973 0.007116507026223366 0.4833572929192125 InChI=1S/C35H40O10/c1-20(2)23-13-12-22-10-8-21(9-11-22)6-5-7-28(38)42-31-29-27(45-35(3,4)32(31)44-33(23)39)15-14-24-26(18-36)25(16-17-41-19-37)34(40)43-30(24)29/h8-11,14-15,31-32,36-37H,5-7,12-13,16-19H2,1-4H3 808.0;708.0;1920.0;1920.0;2132.0;1616.0;1404.0;1504.0;2032.0;1056.0;1056.0;1156.0;1056.0;708.0 2 69.0335:[C][C][C][C]=O;87.0441:[C][C][C]C(=O)[O];155.0701:[C]([C][c]c([C][O])[c][c])O[C][O];156.0741:[C]([C][c]c([C][O])[c][c])O[C][O];173.0804:[C]([C][c]c([C][O])[c][c]o)O[C][O];221.079:[c]1[c][c]c(c2c1OC([C])([C])[C][C]2[O])oc=O;241.1073:C([C])([C])=[C]C(=O)O[C]([C]OC([C])=O)C([C])([C])[O];242.1089:C([C])([C])=[C]C(=O)O[C]([C]OC([C])=O)C([C])([C])[O];363.1668:[C]1[C][C]C(=O)O[C]([c][c][c][c])[C]OC(C([C][C]c2[c][c]c1[c][c]2)=C([C])[C])=O;431.1898:[C]1[C][C]C(=O)O[C]2c3c([c][c][c][c]3)OC([C])([C])[C]2OC(C([C][C]c4[c][c]c1[c][c]4)=[C][C])=O;432.1974:[C]1[C][C]C(=O)O[C]2c3c([c][c][c][c]3)OC([C])([C])[C]2OC(C([C][C]c4[c][c]c1[c][c]4)=[C][C])=O;449.2003:[C]1[C][C]C(=O)O[C]2c3c([c][c][c]c3o)OC([C])([C])[C]2OC(C([C][C]c4[c][c]c1[c][c]4)=[C][C])=O;517.2287:[C]([C][C])c1[c][c]c([c][c]1)[C][C]C(=C([C])[C])C(=O)O[C]2[C](c3c([c][c]c4c([C][O])[c]c(=O)oc43)OC2([C])[C])[O];535.2371:[c]1[c][c][c][c]c1[C][C]C(=C([C])[C])C(=O)O[C]2[C]c3c([c][c]c4c([C][O])c([C][C]O[C][O])c(=O)oc43)OC2([C])[C] 620.2621474800001 CNP0034230 C35H40O10 69.0335:[C4H6O-H]+;87.0441:[C4H6O2]+H+;155.0701:[C8H11O3]+;156.0741:[C8H11O3]+H+;173.0804:[C8H10O4+2H]+H+;221.079:[C12H10O4+2H]+H+;241.1073:[C12H16O5]+H+;242.1089:[C12H16O5+H]+H+;363.1668:[C23H24O4-H]+;431.1898:[C27H27O5]+;432.1974:[C27H27O5]+H+;449.2003:[C27H27O6+H]+H+;517.2287:[C31H33O7]+;535.2371:[C31H34O8]+H+ UHFFFAOYSA HXMPASLUBHRQQY 164.425376727309 69.0335_442.4;87.0441_171.3;155.0701_999.0;156.0741_114.2;173.0804_299.7;221.079_29.3;241.1073_349.7;242.1089_30.7;363.1668_61.4;431.1898_135.6;432.1974_32.1;449.2003_114.2;517.2287_39.2;535.2371_135.6 14 24 720 720_CNP0034230 0.007615500346590837 0.4519012971195952 InChI=1S/C35H40O10/c1-7-13(2)29(39)44-12-16-18-9-21-25(36)15-8-17(15)32(21,4)22-11-34(42)20-10-19(20)33(5)27(34)24(35(18,22)45-31(16)41)23(26(37)28(33)38)14(3)30(40)43-6/h7,15,17,19-22,25,28,36,38,42H,8-12H2,1-6H3 708.0;612.0;1256.0;1072.0;1532.0;1492.0;1432.0;696.0;972.0;612.0;1392.0 2 69.0335:C([C])(=[C])[C]=O;87.0441:[C]([C])C(=O)O[C];155.0701:[C]([C])=C([C])C(=O)O[C][C][C]=O;156.0741:[C]1([C][C]1[C][O])[C]([C])[C]([C]=O)[O];221.079:[C]([C])=C([C])C(=O)O[C]C1=[C][C]([C][C])OC1=O;363.1668:[C]12[C][C]1C3([C])[C]([C]C4=C([C])C(=O)OC45[C]3[C]C6([C]7[C][C]7[C]([C])C6=[C]5)[O])[C]2[O];431.1898:C([C])(=C1C2=C3C([C])([C]4[C][C]4C3([C][C]5C6([C])[C]7[C][C]7[C][C]6[C][C][C]52)[O])[C](C1=O)[O])C(=O)O[C];432.1974:C([C])(=C1C2=C3C([C])([C]4[C][C]4C3([C][C]5C6([C])[C]7[C][C]7[C][C]6[C][C][C]52)[O])[C](C1=O)[O])C(=O)O[C];449.2003:[C]([C])=C1C2=C3C([C])([C]4[C][C]4C3([C][C]5C6([C])[C]7[C][C]7[C]([C]6[C]C8=[C]C(=O)OC852)[O])[O])[C](C1=O)[O];517.2287:[C]([C])=C([C])C(=O)O[C]C1=C2[C][C]3[C][C]4[C][C]4C3([C])[C]5[C]C6([C]7[C][C]7C8([C])C6=C([C]C([C]8[O])=O)C25OC1=O)[O];535.2371:[C]([C])=C([C])C(=O)O[C]C1=C2[C][C]3[C]([C]4[C][C]4C3([C])[C]5[C]C6([C]7[C][C]7C8([C])C6=C([C]C([C]8[O])=O)C25OC1=O)[O])[O] 620.2621474799998 CNP0086758 C35H40O10 69.0335:[C4H4O]+H+;87.0441:[C4H6O2]+H+;155.0701:[C8H9O3+H]+H+;156.0741:[C8H10O3+H]+H+;221.079:[C12H12O4]+H+;363.1668:[C23H25O4-2H]+;431.1898:[C27H29O5-2H]+;432.1974:[C27H29O5-H]+;449.2003:[C27H28O6]+H+;517.2287:[C31H32O7]+H+;535.2371:[C31H34O8]+H+ UHFFFAOYSA RQSUWQLZEDOFRR 153.72487828557107 69.0335_442.4;87.0441_171.3;155.0701_999.0;156.0741_114.2;221.079_29.3;363.1668_61.4;431.1898_135.6;432.1974_32.1;449.2003_114.2;517.2287_39.2;535.2371_135.6 11 24 720 720_CNP0086758 0.006974439193853448 0.4132081449620738 InChI=1S/C35H40O10/c1-18(2)9-21-12-23(13-22(31(21)41)10-19-5-3-7-25(39)11-19)34-33(43)32(42)30-28(45-34)15-26(40)29-20(6-4-8-36)14-27(44-35(29)30)24(16-37)17-38/h3,5,7,11-13,15,18,20,24,27,36-41,43H,4,6,8-10,14,16-17H2,1-2H3 1156.0;808.0;708.0;1572.0;1572.0;1056.0;2020.0;1324.0;1168.0;1068.0;2396.0;2044.0;1932.0;708.0;1144.0 2 69.0335:[C]([C][O])[C][C];87.0441:[C]([C][O])([C][O])[C];105.0545:[C]([C][O])([C][O])[C][O];155.0701:[C]1[C][C]([C]([C][O])[C][O])O[c][c]1;156.0741:[C]1[C][C]([C]([C][O])[C][O])O[c][c]1;221.079:[C]1[C][C]([C]([C][O])[C][O])Oc2c1c([c][c][c]2)[O];241.1073:[C]([C][C][O])[C]c(c([c])[O])[c]O[C][C]([C][O])[C][O];242.1089:[C]([C][C][O])[C]1[C][C]([C]([C][O])[C][O])O[c]c1[c][O];277.1283:[c]1[c][c][c][c]c1[C]c2[c]c([c]c([C][C]([C])[C])c2[O])-[c][c][O];278.1337:[c]1[c][c][c][c]c1[C]c2[c]c([c]c([C][C]([C])[C])c2[O])-[c][c][O];327.1419:[C]([C][C][O])[C]1[C][C]([C]([C][O])[C][O])Oc(c1[c][O])c([c])c([c][O])=O;363.1668:[c]1[c][c]c([c]c1[C]c2[c]c([c]c([C][C]([C])[C])c2[O])-[c]c(c([c][c][c])=O)[O])[O];449.2003:[C]([C][C][O])[C]([C])c1c([c]c2c(c(c(c(-c3[c]c([C][C]([C])[C])c(c([C][c][c])[c]3)[O])o2)[O])=O)[c]1)[O];517.2287:[c]1[c][c]c([c]c1[C]c2[c]c([c]c([C][C]([C])[C])c2[O])-c3c(c(c4c([c]c(c([C]([C][C][C][O])[C])[c]4)[O])o3)=O)[O])[O];535.2371:[c]1[c][c]c([c]c1[C]c2[c]c([c]c([C][C]([C])[C])c2[O])-c([c][O])oc3[c]c(c4[C][C][C]([C]([C][O])[C][O])Oc4[c]3)[O])[O] 620.26214748 CNP0061780 C35H40O10 69.0335:[C4H6O-H]+;87.0441:[C4H8O2-H]+;105.0545:[C4H8O3]+H+;155.0701:[C8H11O3]+;156.0741:[C8H11O3]+H+;221.079:[C12H13O4]+;241.1073:[C12H18O5-H]+;242.1089:[C12H19O5-H]+;277.1283:[C19H18O2-H]+;278.1337:[C19H18O2]+;327.1419:[C16H20O7+2H]+H+;363.1668:[C23H21O4+H]+H+;449.2003:[C27H28O6]+H+;517.2287:[C31H32O7]+H+;535.2371:[C31H33O8+H]+H+ UHFFFAOYSA ZZHNWVRQJZJYKQ 140.56249051679706 69.0335_442.4;87.0441_171.3;105.0545_69.2;155.0701_999.0;156.0741_114.2;221.079_29.3;241.1073_349.7;242.1089_30.7;277.1283_149.9;278.1337_29.3;327.1419_142.7;363.1668_61.4;449.2003_114.2;517.2287_39.2;535.2371_135.6 15 24 720 720_CNP0061780 0.007051456120866657 0.3982758679740356 InChI=1S/C34H39N2O9/c1-16-10-20-26(22(38)11-16)29(40)27-19(28(20)39)5-2-6-23(27)44-32-31(42)34(43,30(41)24(14-37)45-32)15-33-9-3-4-18(33)8-7-17-13-36-25(35)12-21(17)33/h2,5-6,10-13,18,20,24,26,30-32,36-38,41-43H,3-4,7-9,14-15,35H2,1H3/p+1 960.0;2132.0;1001.0;865.0;2120.0;1404.0;1056.0;1256.0;1256.0;1156.0;1056.0;1056.0 2 69.0335:[C]([C])[C]=[C][O];87.0441:[c]([c])O[C][C][O];105.0545:[C][C]C1=[C][N][C][C]=[C]1;173.0804:[c][c][c][c]O[C]([C][O])O[C][C][O];241.1073:[C]1[C][C][C]([C]C2([C]([C]([C][O])O[C][C]2[O])[O])[O])[C]1;242.1089:[C]1[C][C][C]([C]C2([C]([C]([C][O])O[C][C]2[O])[O])[O])[C]1;259.118:[C]1[C][C][C]([C]C2([C]([C]([C][O])O[C]([C]2[O])[O])[O])[O])[C]1;260.1231:[C]1[C][C][C]([C]C2([C]([C]([C][O])O[C]([C]2[O])[O])[O])[O])[C]1;363.1668:[C]1[C][C]C2([C]C3([C]([C]([C][O])O[C]([C]3[O])[O])[O])[O])[C]1[C][C]C4=[C][N][C][C]=C42;449.2003:[C]1[C][C]C2([C][C]([C]([C]Oc3[c][c][c]c4c3C([C][C]C4=O)=O)[O])[O])[C]1[C][C]C5=[C][N][C]([C]=C52)[N+];517.2287:[C]1[C][C]C2([C][C]([C]([C]Oc3[c][c][c]c4c3C([C]5[C]([C]=[C][C]=C5[O])C4=O)=O)[O])[O])[C]1[C][C]C6=[C][N][C]([C]=C62)[N+];535.2371:[C]1[C][C]C2([C][C]([C]([C](Oc3[c][c][c]c4c3C([C]5[C]([C]=[C][C]=C5[O])C4=O)=O)[O])[O])[O])[C]1[C][C]C6=[C][N][C]([C]=C62)[N+] 620.27283228009 CNP0158804 C34H40N2O9+ 69.0335:[C4H5O]+;87.0441:[C4H4O2+2H]+H+;105.0545:[C7H7N]+;173.0804:[C8H10O4+2H]+H+;241.1073:[C12H19O5-2H]+;242.1089:[C12H19O5-H]+;259.118:[C12H19O6]+;260.1231:[C12H19O6]+H+;363.1668:[C19H27NO6-2H]+;449.2003:[C26H29N2O5]+;517.2287:[C30H32N2O6]+H+;535.2371:[C30H32N2O7+2H]+H+ UHFFFAOYSA UTDUNEPRPMWQEP 135.48292452054122 69.0335_442.4;87.0441_171.3;105.0545_69.2;173.0804_299.7;241.1073_349.7;242.1089_30.7;259.118_542.3;260.1231_45.7;363.1668_61.4;449.2003_114.2;517.2287_39.2;535.2371_135.6 12 24 720 720_CNP0158804 0.006777843896556643 0.3926496916591782 InChI=1S/C35H40O10/c1-19-26(42-20(2)36)16-25-28(43-21(3)37)15-24-18-35(7,33(41)32(40)31(19)34(25,5)6)29(44-22(4)38)17-27(24)45-30(39)14-13-23-11-9-8-10-12-23/h8-15,25-29H,16-18H2,1-7H3 1420.0;696.0;1520.0;1656.0;1656.0;920.0;1756.0;820.0;696.0;1044.0;1592.0 2 69.0335:[C]([C])[C]([C])[O];87.0441:C([C])(=O)O[C][C];155.0701:C([C])(=O)O[C]([C])C([C])([C])[C]=O;156.0741:C([C])(=O)O[C]([C])C([C])([C])[C]=O;173.0804:C([C])(=O)O[C][C][C][C]OC([C])=O;221.079:C([C])(=O)O[C]1[C][C]C([C])([C])C(=[C]1)C([C]=O)=O;241.1073:C([C])([C]([C][C][C]OC([C])=O)OC([C])=O)=[C][C]=O;363.1668:C([C])(=O)O[C]1[C]=C2[C]C([C])([C]([C][C]2)OC([C])=O)C(C([C]C([C])([C])[C]1)=O)=O;449.2003:C=1([C])[C]([C][C]2[C]([C]=C3[C]C([C])([C]([C][C]3[O])OC([C])=O)C(C(C1C2([C])[C])=O)=O)OC([C])=O)[O];517.2287:[c]1[c][c][c]c([c]1)[C]=[C]C(=O)O[C]2[C][C](C3([C])[C]C2=[C][C][C]4[C][C](C([C])=C(C(C3=O)=O)C4([C])[C])[O])OC([C])=O;535.2371:[c]1[c][c][c]c([c]1)[C]=[C]C(=O)O[C]2[C][C](C3([C])[C]C2=[C][C]([C]C([C])([C])C(=[C][C])C(C3=O)=O)OC([C])=O)OC([C])=O 620.2621474799998 CNP0162360 C35H40O10 69.0335:[C4H6O-H]+;87.0441:[C4H6O2]+H+;155.0701:[C8H11O3]+;156.0741:[C8H11O3]+H+;173.0804:[C8H11O4+H]+H+;221.079:[C12H13O4]+;241.1073:[C12H14O5+2H]+H+;363.1668:[C20H24O6+2H]+H+;449.2003:[C24H30O8+2H]+H+;517.2287:[C31H34O7-H]+;535.2371:[C31H34O8]+H+ UHFFFAOYSA YVSSEWCMPIXNDO 133.56904802864497 69.0335_442.4;87.0441_171.3;155.0701_999.0;156.0741_114.2;173.0804_299.7;221.079_29.3;241.1073_349.7;363.1668_61.4;449.2003_114.2;517.2287_39.2;535.2371_135.6 11 24 720 720_CNP0162360 0.0066776684827511736 0.3751059194223264 InChI=1S/C35H40O10/c1-21(36)41-25-19-20-33(5,40)35-29(42-22(2)37)27(32(3,4)45-35)28(43-26(38)18-17-23-13-9-7-10-14-23)30(34(25,35)6)44-31(39)24-15-11-8-12-16-24/h7-18,25,27-30,40H,19-20H2,1-6H3 1492.0;696.0;1592.0;1504.0;1404.0;920.0;1404.0;460.0;1504.0;696.0 2 69.0335:[C]([C])([C])O[C];87.0441:C([C])(=O)O[C][C];155.0701:[C]([C])C([C])([C][C]OC([C])=O)[O];156.0741:[C]([C])C([C])([C][C]OC([C])=O)[O];173.0804:[C]([C])C([C])([C]([C]OC([C])=O)[O])[O];174.0878:[C]([C])C([C])([C]([C]OC([C])=O)[O])[O];363.1668:[c]1[c][c][c]c([c]1)C(=O)O[C][C]([C])C2([C]([C]C([C])([C])O2)OC([C])=O)[C]([C])[O];449.2003:[c]1[c][c][c]c([c]1)C(=O)O[C]2[C]([C]3[C](C4(C([C])([C][C][C](C24[C])[O])[O])OC3([C])[C])OC([C])=O)[O];517.2287:[c]1[c][c][c]c([c]1)[C]=[C]C(=O)O[C]2[C]3[C](C4(C([C])([C][C][C](C4([C])[C]2[O])OC([C])=O)[O])OC3([C])[C])OC([C])=O;535.2371:[c]1[c][c][c]c([c]1)[C]=[C]C(=O)O[C]2[C]3[C](C(C([C])([C])[O])([C]([C])[C]2OC(c4[c][c][c][c][c]4)=O)OC3([C])[C])OC([C])=O 620.2621474799998 CNP0259983 C35H40O10 69.0335:[C4H6O-H]+;87.0441:[C4H6O2]+H+;155.0701:[C8H12O3-H]+;156.0741:[C8H12O3]+;173.0804:[C8H12O4]+H+;174.0878:[C8H12O4+H]+H+;363.1668:[C20H24O6+2H]+H+;449.2003:[C24H30O8+2H]+H+;517.2287:[C28H35O9+H]+H+;535.2371:[C31H34O8]+H+ UHFFFAOYSA OVQQPOHQLNLSCP 127.60112036618888 69.0335_442.4;87.0441_171.3;155.0701_999.0;156.0741_114.2;173.0804_299.7;174.0878_49.9;363.1668_61.4;449.2003_114.2;517.2287_39.2;535.2371_135.6 10 24 720 720_CNP0259983 0.006546847251415971 0.1197227064473174 InChI=1S/C29H50O10S2/c1-17(2)7-10-26(37-19(4)30)18(3)22-8-9-23-21-16-27(39-41(34,35)36)25-15-20(38-40(31,32)33)11-13-29(25,6)24(21)12-14-28(22,23)5/h17-18,20-27H,7-16H2,1-6H3,(H,31,32,33)(H,34,35,36)/p-2 1244.0;696.0;1156.0;1256.0 2 69.0335:[C][C][C]([C])[O];87.0441:C([C])(=O)O[C][C];221.079:[C]1[C][C][C][C]([C]([C])OS([O-])(=O)=O)[C]1[C];535.2371:[C]1[C][C]([C]([C])[C][C][C][C]([C])[C])C2([C])[C][C][C]3[C]([C][C]([C]([C][C]OS([O-])(=O)=O)[C]3[C])OS([O-])(=O)=O)[C]12 620.2699868958198 CNP0077364 C29H48O10S2-2 69.0335:[C4H7O-2H]+;87.0441:[C4H6O2]+H+;221.079:[C9H14O4S+2H]+H+;535.2371:[C25H41O8S2+H]+H+ UHFFFAOYSA RLMKHJDWNLWSHO 40.72650066273726 69.0335_442.4;87.0441_171.3;221.079_29.3;535.2371_135.6 4 24 720 720_CNP0077364 0.005298717383928284 0.0196705408410777 InChI=1S/C29H50O10S2/c1-18(2)19(13-16-30)5-6-20(17-38-40(32,33)34)22-9-10-23-21-7-8-25-27(31)26(39-41(35,36)37)12-15-29(25,4)24(21)11-14-28(22,23)3/h13,18,20-27,30-31H,5-12,14-17H2,1-4H3,(H,32,33,34)(H,35,36,37)/p-2 796.0;1044.0;796.0 2 69.0335:[C]([C]=[C][C])[O];87.0441:[C][C][C]([C][O])[O];221.079:[C]([C]C(=[C])[C]([C])[C])[C][C]OS([O-])(=O)=O 620.2699868958199 CNP0118225 C29H48O10S2-2 69.0335:[C4H6O-H]+;87.0441:[C4H7O2]+;221.079:[C9H15O4S+H]+H+ UHFFFAOYSA FRDCXXRJPNAKRZ 6.691398134681101 69.0335_442.4;87.0441_171.3;221.079_29.3 3 24 720 720_CNP0118225 0.00453405057281124 1.0 InChI=1S/C20H32O11/c1-11(21)6-17(24)29-13(3)8-19(26)31-15(5)10-20(27)30-14(4)9-18(25)28-12(2)7-16(22)23/h11-15,21H,6-10H2,1-5H3,(H,22,23) 820.0;360.0;820.0;720.0;360.0;460.0;820.0;360.0;460.0;460.0 2 69.0335:[C]([C])[C][C]=O;87.0436:[C]([C])[C]C(=O)[O];155.0703:[C]([C])[C]C(=O)O[C]([C])[C][C]=O;156.0725:[C]([C])[C]C(=O)O[C]([C])[C][C]=O;173.0795:[C]([C])([C]C(=O)[O])OC([C][C][C])=O;191.0914:[C]([C])([C]C(=O)[O])OC([C][C]([C])[O])=O;241.1063:[C]([C])[C]C(=O)O[C]([C])[C]C(=O)O[C]([C])[C][C]=O;259.1187:[C]([C])([C]C(=O)O[C]([C])[C]C(=O)O[C]([C])[C][C]=O)[O];277.1291:[C]([C])([C]C(=O)O[C]([C])[C]C(=O)O[C]([C])[C]C(=O)[O])[O];363.1634:[C]([C])([C]C(=O)O[C]([C])[C]C(=O)O[C]([C])[C]C(=O)O[C]([C])[C]C(=O)[O])[O] 448.19446184399993 CNP0237489 C20H32O11 69.0335:[C4H6O-H]+;87.0436:[C4H7O2]+;155.0703:[C8H12O3-H]+;156.0725:[C8H12O3]+;173.0795:[C8H13O4]+;191.0914:[C8H13O5+H]+H+;241.1063:[C12H18O5-H]+;259.1187:[C12H19O6]+;277.1291:[C12H19O7+H]+H+;363.1634:[C16H25O9+H]+H+ UHFFFAOYSA REGBMADJTTZONK 184.4620182916137 69.0335_359.2;87.0436_168.4;155.0703_999.0;156.0725_64.0;173.0795_336.7;191.0914_134.7;241.1063_110.0;259.1187_213.3;277.1291_123.5;363.1634_58.4 10 10 602 602_CNP0237489 1.0 0.7311157536502847 InChI=1S/C26H28N2O5/c1-4-5-17-12-25(30)33-26-16(2)23(9-7-20(17)26)32-15-24(29)27-11-10-18-14-28-22-8-6-19(31-3)13-21(18)22/h6-9,12-14,28H,4-5,10-11,15H2,1-3H3,(H,27,29) 1156.0;2037.0;973.0;973.0;405.0;1056.0;1584.0;865.0;1408.0;1156.0 2 69.0335:[c]([C])[c]c=O;87.0436:[c]([c])O[C][C][O];155.0703:[c]1[c][c][c]c2c([C][C][N])[c]nc12;156.0725:[c]1[c][c][c]c2c([C][C][N])[c]nc12;173.0795:[c]1[c]c([c]c2c([C][C])[c]nc12)O[C];191.0914:[c]1[c][c][c]c([C])c1O[C]C(=N[C][C])[O];241.1063:[c]1[c][c][c]c2c([C][C]N=C([C]O[c][c])[O])[c]nc12;259.1187:[C]([C])[C]c1[c]c(=O)oc2c([C])c([c][c]c12)O[C][C]=[N];277.1291:[C]([C])[C][c]c1[c][c]c(c([C])c1oc=O)O[C]C(=N[C])[O];363.1634:[c]1[c]c([c]c2c([C][C]N=C([C]Oc3[c][c]c([c][c])[c]c3[C])[O])[c]nc12)O[C] 448.199821996 CNP0391543 C26H28N2O5 69.0335:[C4H3O+H]+H+;87.0436:[C4H4O2+2H]+H+;155.0703:[C10H7N2]+;156.0725:[C10H7N2]+H+;173.0795:[C11H12NO-H]+;191.0914:[C11H12NO2]+H+;241.1063:[C14H12N2O2]+H+;259.1187:[C15H14NO3+2H]+H+;277.1291:[C15H17NO4+H]+H+;363.1634:[C22H21N2O3+H]+H+ UHFFFAOYSA QGRHXINRWYSJAB 134.86308752312576 69.0335_359.2;87.0436_168.4;155.0703_999.0;156.0725_64.0;173.0795_336.7;191.0914_134.7;241.1063_110.0;259.1187_213.3;277.1291_123.5;363.1634_58.4 10 10 602 602_CNP0391543 0.007080311868687404 0.7311157536502847 InChI=1S/C26H28N2O5/c1-4-5-17-12-25(30)33-23-11-16(2)10-22(26(17)23)32-15-24(29)27-9-8-18-14-28-21-7-6-19(31-3)13-20(18)21/h6-7,10-14,28H,4-5,8-9,15H2,1-3H3,(H,27,29) 1156.0;2037.0;973.0;973.0;405.0;1056.0;1584.0;865.0;1408.0;1156.0 2 69.0335:[c]([C])[c]c=O;87.0436:[c]([c])O[C][C][O];155.0703:[c]1[c][c][c]c2c([C][C][N])[c]nc12;156.0725:[c]1[c][c][c]c2c([C][C][N])[c]nc12;173.0795:[c]1[c]c([c]c2c([C][C])[c]nc12)O[C];191.0914:[C]([C])N=C([C]Oc1[c]c([C])[c][c][c]1)[O];241.1063:[c]1[c][c][c]c2c([C][C]N=C([C]O[c][c])[O])[c]nc12;259.1187:[C]([C])[C]c1[c]c(=O)oc2[c]c([C])[c]c(c12)O[C][C]=[N];277.1291:[C]([C])[C][c]c1c([c]c([C])[c]c1oc=O)O[C]C(=N[C])[O];363.1634:[c]1[c]c([c]c2c([C][C]N=C([C]Oc3[c]c([C])[c][c]c3[c][c])[O])[c]nc12)O[C] 448.199821996 CNP0391562 C26H28N2O5 69.0335:[C4H3O+H]+H+;87.0436:[C4H4O2+2H]+H+;155.0703:[C10H7N2]+;156.0725:[C10H7N2]+H+;173.0795:[C11H12NO-H]+;191.0914:[C11H12NO2]+H+;241.1063:[C14H12N2O2]+H+;259.1187:[C15H14NO3+2H]+H+;277.1291:[C15H17NO4+H]+H+;363.1634:[C22H21N2O3+H]+H+ UHFFFAOYSA UCEADAUVPXWRPM 134.86308752312576 69.0335_359.2;87.0436_168.4;155.0703_999.0;156.0725_64.0;173.0795_336.7;191.0914_134.7;241.1063_110.0;259.1187_213.3;277.1291_123.5;363.1634_58.4 10 10 602 602_CNP0391562 0.006965162534435506 0.7171439558032195 InChI=1S/C28H24N4O2/c1-34-20-12-10-19(11-13-20)28-22(15-29-31-28)21-14-26(33)30-24-8-5-9-25-27(24)23(21)17-32(25)16-18-6-3-2-4-7-18/h2-13,15,17,21H,14,16H2,1H3,(H,29,31)(H,30,33) 1224.0;1056.0;1156.0;348.0;1730.0;808.0;448.0;1684.0 2 69.0335:c([c])([c])O[C];155.0703:[c]1[c]c([c][c][c]1)-c2c([c]nn2)[C];156.0725:[c]1[c]c([c][c][c]1)-c2c([c]nn2)[C];173.0795:[c]1[c]c([c][c]c1O[C])-c2[c][c]nn2;241.1063:[c]1[c][c]c2c3c([c]n2)[C]([C]C(=Nc13)[O])[c][c]n[n];259.1187:[c]1[c][c][c]c([c]1)[C]n2[c]c3[C][C][C]=Nc4[c][c][c]c2c34;277.1291:[c]1[c][c][c]c([c]1)[C]n2[c]c3[C][C]C(=Nc4[c][c][c]c2c34)[O];363.1634:[c]1[c][c][c]c([c]1)[C]n2[c]c3[C]([C][C]=Nc4[c][c][c]c2c34)c5[c]nnc5-c([c])[c] 448.189926008 CNP0410662 C28H24N4O2 69.0335:[C4H5O]+;155.0703:[C10H6N2]+H+;156.0725:[C10H6N2+H]+H+;173.0795:[C10H9N2O]+;241.1063:[C13H10N4O+2H]+H+;259.1187:[C18H13N2+H]+H+;277.1291:[C18H15N2O+H]+H+;363.1634:[C24H17N4+H]+H+ UHFFFAOYSA VJQIPXUAZVRXQU 132.2858214930937 69.0335_359.2;155.0703_999.0;156.0725_64.0;173.0795_336.7;241.1063_110.0;259.1187_213.3;277.1291_123.5;363.1634_58.4 8 10 602 602_CNP0410662 0.006478659901836413 0.7101921293112107 InChI=1S/C26H28N2O5/c1-15-19-6-9-23(32-4)16(2)25(19)33-26(30)20(15)7-10-24(29)27-12-11-17-14-28-22-8-5-18(31-3)13-21(17)22/h5-6,8-9,13-14,28H,7,10-12H2,1-4H3,(H,27,29) 1156.0;1520.0;973.0;973.0;405.0;1572.0;1420.0;865.0;1408.0;1684.0 2 69.0335:[c]([C])[c]c=O;87.0436:[C][C][c]c(=O)o;155.0703:[c]1[c][c][c]c2c([C][C][N])[c]nc12;156.0725:[c]1[c][c][c]c2c([C][C][N])[c]nc12;173.0795:[c]1[c]c([c]c2c([C][C])[c]nc12)O[C];191.0914:[C]([C]c1[c]n[c]c1[c][c]O[C])N=[C][O];241.1063:[c]1[c]c([c]c2c([C][C]N=C([C][C][c])[O])[c]nc12)[O];259.1187:[c]1[c]c2c([C])c([C][C][C]=[N])c(=O)oc2c([C])c1O[C];277.1291:[c]1[c][c]c(c([C])c1O[C])oc([c][C][C]C(=N[C][C])[O])=O;363.1634:[c]1[c]c2c([C])c([C][C][C]=N[C][C]c3[c]nc([c])[c]3)c(=O)oc2c([C])c1O[C] 448.199821996 CNP0342038 C26H28N2O5 69.0335:[C4H3O+H]+H+;87.0436:[C4H4O2+2H]+H+;155.0703:[C10H7N2]+;156.0725:[C10H7N2]+H+;173.0795:[C11H12NO-H]+;191.0914:[C10H11N2O2]+;241.1063:[C14H14N2O2-H]+;259.1187:[C15H14NO3+2H]+H+;277.1291:[C15H17NO4+H]+H+;363.1634:[C22H21N2O3+H]+H+ UHFFFAOYSA DIHBWXANXLJQSI 131.00347354756462 69.0335_359.2;87.0436_168.4;155.0703_999.0;156.0725_64.0;173.0795_336.7;191.0914_134.7;241.1063_110.0;259.1187_213.3;277.1291_123.5;363.1634_58.4 10 10 602 602_CNP0342038 0.007735035003083659 0.7089067176599542 InChI=1S/C24H27N5O4/c1-15(2)20(21(30)25-18(22(31)32)14-16-8-4-3-5-9-16)27-24(33)29-13-12-28-19-11-7-6-10-17(19)26-23(28)29/h3-11,15,18,20H,12-14H2,1-2H3,(H,25,30)(H,27,33)(H,31,32)/p-1 1729.0;915.0;653.0;1161.0;1729.0;796.0;853.0;753.0;1572.0 2 87.0436:[c][C][C]C(=O)[O];155.0703:[C]([C])([C])[C](C(=[N])[O-])N=C([N])[O];156.0725:[C]([C])([C])[C]C(=N[C]C(=O)[O])[O-];173.0795:[C]([C])([C])[C](C(=N[C]C(=O)[O])[O-])[N];191.0914:[c]([c])c1c([c])nc2n1[C][C]N2C(=[N])[O];241.1063:[c]1[c][c]c2c([c]1)n3[C][C]N(c3n2)C(=N[C][C][C])[O];259.1187:[c]1[c][c]c2c([c]1)n3[C][C]N(c3n2)C(=N[C]C(=[N])[O-])[O];277.1291:[c]1[c][c][c]c([c]1)[C][C](C(=O)[O])N=C([C]([C][C])N=[C][O])[O-];363.1634:[c]1[c][c]c2c([c]1)n3[C][C]N(c3n2)C(=N[C]([C]([C])[C])C(=N[C][C][c][c][c])[O-])[O] 448.19902789191 CNP0049168 C24H26N5O4- 87.0436:[C4H4O2+2H]+H+;155.0703:[C6H9N3O2]+;156.0725:[C7H10NO3]+;173.0795:[C7H10N2O3+2H]+H+;191.0914:[C9H8N4O+2H]+H+;241.1063:[C13H14N4O-H]+;259.1187:[C12H10N5O2+2H]+H+;277.1291:[C14H15N2O4+H]+H+;363.1634:[C20H21N5O2]+ UHFFFAOYSA GGHRVVISWFYZNR 130.7663639200383 87.0436_168.4;155.0703_999.0;156.0725_64.0;173.0795_336.7;191.0914_134.7;241.1063_110.0;259.1187_213.3;277.1291_123.5;363.1634_58.4 9 10 602 602_CNP0049168 0.006531629333751474 0.6827410904571971 InChI=1S/C22H29FN4O3S/c1-30-14-18-6-3-9-27(18)13-20-25-19(15-31-20)22(29)7-10-26(11-8-22)21(28)24-17-5-2-4-16(23)12-17/h2,4-5,12,15,18,29H,3,6-11,13-14H2,1H3,(H,24,28) 1201.0;1101.0;1201.0;1186.0;1056.0;696.0;1546.0;665.0;1584.0 2 69.0335:[C][C][C]([C])[O];155.0703:[C][C][C][N][C]c1n[c][c]s1;156.0725:[C][C][C][N][C]c1n[c][c]s1;173.0795:[C]1[C][C]N([C][c]s)[C]1[C]O[C];191.0914:[c]1[c][c]c([c]c1F)N=[C]N([C][C])[C][C];241.1063:[C]1[C][C]N([C]c2nc([c]s2)[C][O])[C]1[C]O[C];259.1187:[c]1[c][c]c([c]c1F)N=[C]N2[C][C]C([C][C]2)(c([c])[n])[O];277.1291:[C]1[C][C]N([C]c2nc([c]s2)C3([C][C][N][C][C]3)[O])[C]1[C];363.1634:[C]1[C][C]N([C]c2nc([c]s2)C3([C][C]N([C][C]3)C(=N[c][c])[O])[O])[C]1[C][O] 448.194440008 CNP0007666 C22H29FN4O3S 69.0335:[C4H7O-2H]+;155.0703:[C7H9N2S+H]+H+;156.0725:[C7H9N2S+2H]+H+;173.0795:[C8H14NOS]+H+;191.0914:[C11H11FN2]+H+;241.1063:[C11H16N2O2S]+H+;259.1187:[C14H13FN3O]+H+;277.1291:[C14H19N3OS]+;363.1634:[C17H23N4O3S]+ UHFFFAOYSA KKXLAFLYMIVNCY 125.93979951635175 69.0335_359.2;155.0703_999.0;156.0725_64.0;173.0795_336.7;191.0914_134.7;241.1063_110.0;259.1187_213.3;277.1291_123.5;363.1634_58.4 9 10 602 602_CNP0007666 0.006236004319755901 0.6774784815672976 InChI=1S/C22H29FN4O3S/c1-30-14-18-3-2-10-27(18)13-20-25-19(15-31-20)22(29)8-11-26(12-9-22)21(28)24-17-6-4-16(23)5-7-17/h4-7,15,18,29H,2-3,8-14H2,1H3,(H,24,28) 1201.0;1729.0;1101.0;1201.0;1186.0;1539.0;696.0;1546.0;765.0;1584.0 2 69.0335:[C][C][C]([C])[O];87.0436:[c]([c][c]F)[c][N];155.0703:[C][C][C][N][C]c1n[c][c]s1;156.0725:[C][C][C][N][C]c1n[c][c]s1;173.0795:[C]1[C][C]N([C][c]s)[C]1[C]O[C];191.0914:[c]1[c]c([c][c]c1[N][C]N([C][C])[C][C])F;241.1063:[C]1[C][C]N([C]c2nc([c]s2)[C][O])[C]1[C]O[C];259.1187:[c]1[c]c([c][c]c1[N]C(N2[C][C][C]([C][C]2)c([c])[n])=O)F;277.1291:[C]1[C][C]N([C]c2nc([c]s2)C3([C][C][N][C][C]3)[O])[C]1[C];363.1634:[C]1[C][C]N([C]c2nc([c]s2)C3([C][C]N([C][C]3)C([N][c][c])=O)[O])[C]1[C][O] 448.194440008 CNP0007667 C22H29FN4O3S 69.0335:[C4H7O-2H]+;87.0436:[C4H3FN+2H]+H+;155.0703:[C7H9N2S+H]+H+;156.0725:[C7H9N2S+2H]+H+;173.0795:[C8H14NOS]+H+;191.0914:[C11H13FN2-H]+;241.1063:[C11H16N2O2S]+H+;259.1187:[C14H13FN3O]+H+;277.1291:[C14H20N3OS-H]+;363.1634:[C17H23N4O3S]+ UHFFFAOYSA IQOVLLPLZXQHIN 124.96904805904153 69.0335_359.2;87.0436_168.4;155.0703_999.0;156.0725_64.0;173.0795_336.7;191.0914_134.7;241.1063_110.0;259.1187_213.3;277.1291_123.5;363.1634_58.4 10 10 602 602_CNP0007667 0.006245546117828211 0.6561546903191281 InChI=1S/C26H28N2O5/c1-32-20-10-6-17(7-11-20)16-19-4-3-5-22-25(19)27-28(23(29)14-15-24(30)31)26(22)18-8-12-21(33-2)13-9-18/h6-13,16,22,26H,3-5,14-15H2,1-2H3,(H,30,31) 1224.0;1148.0;1935.0;1835.0;1001.0;859.0;1144.0;1256.0;1471.0;908.0 2 69.0335:c([c])([c])O[C];87.0436:[C]([C][C])C(=O)[O];155.0703:[C]1[C][C][C]C(C1=[C]c([c])[c][c])=[N];156.0725:[C]1[C][C][C]C(C1=[C]c([c])[c][c])=[N];173.0795:[c]1[c]c([c][c]c1O[C])[C]2[C][C]=N[N]2;191.0914:[c]1[c]c([c][c]c1O[C])[C][N]C([C][C])=O;241.1063:[c]1[c]c([c][c]c1O[C])[C]2[C]([C])[C]=NN2C([C][C])=O;259.1187:[c]1[c]c([c][c][c]1)[C]2[C]([C])[C]=NN2C([C][C]C(=O)[O])=O;277.1291:[C]([C])[C][C](c1[c][c]c([c][c]1)O[C])[N]C([C][C]C(=O)[O])=O;363.1634:[C]1[C][C][C]2C(C1=[C]c3[c][c]c([c][c]3)[O])=NN([C]=O)[C]2c4[c][c]c([c][c]4)O[C] 448.199821996 CNP0176499 C26H28N2O5 69.0335:[C4H5O]+;87.0436:[C4H5O2+H]+H+;155.0703:[C11H11N-2H]+;156.0725:[C11H11N-H]+;173.0795:[C10H9N2O]+;191.0914:[C11H12NO2]+H+;241.1063:[C14H14N2O2-H]+;259.1187:[C14H12N2O3+2H]+H+;277.1291:[C15H18NO4]+H+;363.1634:[C22H20N2O3+2H]+H+ UHFFFAOYSA ZZVWZXKNRNMQJM 121.03561848777512 69.0335_359.2;87.0436_168.4;155.0703_999.0;156.0725_64.0;173.0795_336.7;191.0914_134.7;241.1063_110.0;259.1187_213.3;277.1291_123.5;363.1634_58.4 10 10 602 602_CNP0176499 0.00628606865645112 0.6470028292009202 InChI=1S/C26H28N2O5/c1-15(9-11-22(29)27-20-6-5-7-21-17(20)12-13-28(21)3)8-10-18-24(30)23-19(14-33-26(23)31)16(2)25(18)32-4/h5-8,12-13,30H,9-11,14H2,1-4H3,(H,27,29) 1324.0;1772.0;708.0;708.0;348.0;2448.0;1101.0;1629.0;1784.0 2 69.0335:[c]([C])[c]O[C];87.0436:[c]([c][c]O[C])[O];155.0703:[c]1[c][c]c2c([c][c]n2[C])c1N=[C];156.0725:[c]1[c][c]c2c([c][c]n2[C])c1N=[C];173.0795:[c]1[c][c]c2c([c][c]n2[C])c1N=[C][O];191.0914:[C]([C]=C([C])[C][C]C(=N[c][c])[O])[c][c][O];259.1187:[C]([C]=C([C])[C][C]C(=[N])[O])c1c([c][c]c([C])c1O[C])[O];277.1291:[C]([C]=C([C])[C][C]C(=[N])[O])[c]c(c1c([C]OC1=O)[c][C])[O];363.1634:[c]1[c][c]c2c([c][c]n2[C])c1N=[C][C][C]C([C])=[C][C][c]c(c3[c][C]OC3=O)[O] 448.199821996 CNP0115702 C26H28N2O5 69.0335:[C4H6O-H]+;87.0436:[C4H4O2+2H]+H+;155.0703:[C10H7N2]+;156.0725:[C10H7N2]+H+;173.0795:[C10H9N2O]+;191.0914:[C11H13NO2]+;259.1187:[C15H18NO3-H]+;277.1291:[C15H17NO4+H]+H+;363.1634:[C22H20N2O3+2H]+H+ UHFFFAOYSA RXTQEANOVWWOJC 119.34744771478596 69.0335_359.2;87.0436_168.4;155.0703_999.0;156.0725_64.0;173.0795_336.7;191.0914_134.7;259.1187_213.3;277.1291_123.5;363.1634_58.4 9 10 602 602_CNP0115702 0.006206904387354597 0.6453412854153266 InChI=1S/C25H25FN4O3/c1-15(22(31)27-13-11-16-7-3-5-9-19(16)26)30-23(32)25(2)21-18(12-14-29(25)24(30)33)17-8-4-6-10-20(17)28-21/h3-10,15,28H,11-14H2,1-2H3,(H,27,31) 1935.0;1937.0;1144.0;1529.0;989.0;970.0;610.0;1772.0;1263.0;2450.0 2 69.0335:[C]([C])([c])[C]=O;87.0436:[C]([C][c][c]F)[N];155.0703:[C]([C])N1C([C]([C])N([C])C1=O)=O;156.0725:[C]([C]c([c])[c]F)N=C([C][C])[O];173.0795:[c]1[c][c]c([C][C]N=C([C][C])[O])[c][c]1;191.0914:[c]1[c][c]c([C][C]N=[C][C]([C])[N])c([c]1)F;241.1063:[c]1[c][c]c2c3[C][C]N([C]=O)C([C])(c3nc2[c]1)[C]=O;259.1187:[c]([c])c1[c]c2[C][C]N3C(N([C][C])C(C3([C])c2n1)=O)=O;277.1291:[c]1[c][c]c([C][C]N=C([C]([C])[N]C([C]([C])[N])=O)[O])c([c]1)F;363.1634:[c]1[c][c]c(c2[C][C]N3C(N([C]([C])C(=N[C][C][c][c])[O])C(C3([C])[c]2)=O)=O)[c][c]1 448.19106888 CNP0349577 C25H25FN4O3 69.0335:[C4H3O+H]+H+;87.0436:[C4H4FN+H]+H+;155.0703:[C7H9N2O2+H]+H+;156.0725:[C8H10FNO]+H+;173.0795:[C11H13NO-2H]+;191.0914:[C11H11FN2]+H+;241.1063:[C14H12N2O2]+H+;259.1187:[C14H14N3O2+2H]+H+;277.1291:[C14H16FN3O2]+;363.1634:[C21H21N3O3]+ UHFFFAOYSA XCMPQTLSSNNAIQ 119.04095599461547 69.0335_359.2;87.0436_168.4;155.0703_999.0;156.0725_64.0;173.0795_336.7;191.0914_134.7;241.1063_110.0;259.1187_213.3;277.1291_123.5;363.1634_58.4 10 10 602 602_CNP0349577 0.006279965843392284 0.6377255565543783 InChI=1S/C26H28N2O5/c1-16-12-21(32-15-23(29)28-10-8-19(9-11-28)25(27)30)24-17(2)20(26(31)33-22(24)13-16)14-18-6-4-3-5-7-18/h3-7,12-13,19H,8-11,14-15H2,1-2H3,(H2,27,30) 1156.0;348.0;1113.0;1504.0;1056.0;1013.0;2032.0 2 69.0335:[c]([C])[c]c=O;155.0703:[C]1[C][C]([C][C]N1[C]=O)C(=[N])[O];173.0795:[C]([C][C]([C])C(=[N])[O])[N]C([C][O])=O;191.0914:c1([C])[c]c([c][c][c]1)O[C]C(N([C])[C])=O;259.1187:[C]1[C][C]([C][C]N1C([C]Oc2[c][c][c][c][c]2)=O)C(=[N])[O];277.1291:[c]1[c][c][c]c([c]1)[C][c]c([C])c2c([c]c([C])[c][c]2)O[C][C]=O;363.1634:[c]1[c][c][c]c([c]1)[C][c]c([C])c(c([c])O[C]C(N2[C][C][C]([C][C]2)C(=[N])[O])=O)[c] 448.199821996 CNP0217284 C26H28N2O5 69.0335:[C4H3O+H]+H+;155.0703:[C7H11N2O2]+;173.0795:[C7H11N2O3+H]+H+;191.0914:[C11H11NO2+H]+H+;259.1187:[C14H15N2O3]+;277.1291:[C19H17O2]+;363.1634:[C22H24N2O3-H]+ UHFFFAOYSA CLUMAHYSNXDKKM 117.63614327816326 69.0335_359.2;155.0703_999.0;173.0795_336.7;191.0914_134.7;259.1187_213.3;277.1291_123.5;363.1634_58.4 7 10 602 602_CNP0217284 0.00689240172420993 0.6359787339562587 InChI=1S/C26H28N2O5/c1-16-20-8-9-22(32-15-23(29)28-12-10-19(11-13-28)25(27)30)17(2)24(20)33-26(31)21(16)14-18-6-4-3-5-7-18/h3-9,19H,10-15H2,1-2H3,(H2,27,30) 1156.0;348.0;1113.0;1504.0;1056.0;1013.0;2132.0 2 69.0335:[c]([C])[c]c=O;155.0703:[C]1[C][C]([C][C]N1[C]=O)C(=[N])[O];173.0795:[C]([C][C]([C])C(=[N])[O])[N]C([C][O])=O;191.0914:[c]1[c][c][c]c([C])c1O[C]C(N([C])[C])=O;259.1187:[c]1[c][c][c][c]c1O[C]C(N2[C][C][C]([C][C]2)C(=[N])[O])=O;277.1291:[c]1[c][c][c]c([c]1)[C][c]c([C])c2[c][c]c(c([C])[c]2)O[C][C]=O;363.1634:[c]([c])[c][C][c]c([C])c1[c][c]c(c([C])[c]1)O[C]C(N2[C][C][C]([C][C]2)C(=[N])[O])=O 448.199821996 CNP0381860 C26H28N2O5 69.0335:[C4H3O+H]+H+;155.0703:[C7H11N2O2]+;173.0795:[C7H11N2O3+H]+H+;191.0914:[C11H11NO2+H]+H+;259.1187:[C14H15N2O3]+;277.1291:[C19H17O2]+;363.1634:[C22H25N2O3-2H]+ UHFFFAOYSA ZDLMPFXPJPWXPS 117.31392085611672 69.0335_359.2;155.0703_999.0;173.0795_336.7;191.0914_134.7;259.1187_213.3;277.1291_123.5;363.1634_58.4 7 10 602 602_CNP0381860 0.0070705172634924355 0.6340539109883295 InChI=1S/C25H25FN4O3/c1-15(22(31)27-13-11-16-7-9-17(26)10-8-16)30-23(32)25(2)21-19(12-14-29(25)24(30)33)18-5-3-4-6-20(18)28-21/h3-10,15,28H,11-14H2,1-2H3,(H,27,31) 1935.0;1144.0;1613.0;989.0;970.0;610.0;1772.0;1263.0;2450.0 2 69.0335:[C]([C])([c])[C]=O;155.0703:[C]([C])N1C([C]([C])N([C])C1=O)=O;156.0725:[c]([c])c1c([C])c([C][C])nc1[c][c];173.0795:[c]1[c]c([c][c][c]1)[C][C]N=C([C][C])[O];191.0914:[c]1[c]c([c][c]c1F)[C][C]N=[C][C]([C])[N];241.1063:[c]1[c][c]c2c3[C][C]N([C]=O)C([C])(c3nc2[c]1)[C]=O;259.1187:[c]([c])c1[c]c2[C][C]N3C(N([C][C])C(C3([C])c2n1)=O)=O;277.1291:[c]1[c]c([c][c]c1F)[C][C]N=C([C]([C])[N]C([C]([C])[N])=O)[O];363.1634:[c]1[c][c]c(c2[C][C]N3C(N([C]([C])C(=N[C][C][c][c])[O])C(C3([C])[c]2)=O)=O)[c][c]1 448.19106888 CNP0380950 C25H25FN4O3 69.0335:[C4H3O+H]+H+;155.0703:[C7H9N2O2+H]+H+;156.0725:[C11H10N]+;173.0795:[C11H13NO-2H]+;191.0914:[C11H11FN2]+H+;241.1063:[C14H12N2O2]+H+;259.1187:[C14H14N3O2+2H]+H+;277.1291:[C14H16FN3O2]+;363.1634:[C21H21N3O3]+ UHFFFAOYSA YNRUNZYNJNHUAC 116.95886412659844 69.0335_359.2;155.0703_999.0;156.0725_64.0;173.0795_336.7;191.0914_134.7;241.1063_110.0;259.1187_213.3;277.1291_123.5;363.1634_58.4 9 10 602 602_CNP0380950 0.0062399970412632885 0.6258899264915527 InChI=1S/C25H25FN4O3/c1-14(2)20(22(31)27-16-10-8-15(26)9-11-16)30-23(32)25(3)21-18(12-13-29(25)24(30)33)17-6-4-5-7-19(17)28-21/h4-11,14,20,28H,12-13H2,1-3H3,(H,27,31) 1935.0;1729.0;1713.0;1058.0;989.0;1453.0;610.0;1572.0;1263.0;2450.0 2 69.0335:[C]([C])([c])[C]=O;87.0436:[c]([c][c]F)[c][N];155.0703:[c]([c])c1c([C])c([C][C])nc1[c][c];156.0725:[C]([C])([C])[C]([C]=O)N([C]=O)[C]=O;173.0795:[c]1[c][c][c][c]c1[N]C([C][C]([C])[C])=O;191.0914:[c]1[c]c([c][c]c1[N][C][C]([C]([C])[C])[N])F;241.1063:[c]1[c][c]c2c3[C][C]N([C]=O)C([C])(c3nc2[c]1)[C]=O;259.1187:[C]1[C]c2[c][c]nc2C3([C])C(N([C][C]([C])[C])C(N13)=O)=O;277.1291:[c]1[c]c([c][c]c1[N]C([C]([C]([C])[C])[N]C([C]([C])[N])=O)=O)F;363.1634:[c]1[c][c]c(c2[C][C]N3C(N([C]([C]([C])[C])C([N][c][c])=O)C(C3([C])[c]2)=O)=O)[c][c]1 448.19106888 CNP0385567 C25H25FN4O3 69.0335:[C4H3O+H]+H+;87.0436:[C4H3FN+2H]+H+;155.0703:[C11H10N-H]+;156.0725:[C7H8NO3+H]+H+;173.0795:[C11H13NO-2H]+;191.0914:[C11H13FN2-H]+;241.1063:[C14H12N2O2]+H+;259.1187:[C14H16N3O2]+H+;277.1291:[C14H16FN3O2]+;363.1634:[C21H21N3O3]+ UHFFFAOYSA SAPKTWDTUGCFBN 115.45291906902156 69.0335_359.2;87.0436_168.4;155.0703_999.0;156.0725_64.0;173.0795_336.7;191.0914_134.7;241.1063_110.0;259.1187_213.3;277.1291_123.5;363.1634_58.4 10 10 602 602_CNP0385567 0.006217449418716617 0.6229445511173429 InChI=1S/C26H28N2O5/c1-14(2)10-20-25(30)27-15(3)18-13-22(33-5)21(32-4)11-16(18)12-23(27)26(31)19-9-7-6-8-17(19)24(29)28(20)26/h6-9,11,13-14,20,23,31H,3,10,12H2,1-2,4-5H3 1684.0;1224.0;1263.0;1113.0;1213.0;2034.0;1001.0;1506.0;1224.0 2 69.0335:[c]([c])[c]O[C];87.0436:[c]([c]O[C])O[C];155.0703:[C]([C])([C])[C][C](C([N])=O)[N][C]=O;173.0795:C1(=[C])c2[c]c([c][c]c2[C][C][N]1)O[C];191.0914:C1(=[C])c2[c]c(c([c]c2[C][C][N]1)[O])O[C];241.1063:[c]1[c][c]c2c([c]1)C([C]3[C][c][c]C(=[C])[N]3)([N]C2=O)[O];259.1187:C1(=[C])c2[c]c(c([c]c2[C][C]N1C([C][C])=O)O[C])O[C];277.1291:C1(=[C])c2[c]c(c([c]c2[C][C]([C]([N][C]=O)[O])[N]1)O[C])O[C];363.1634:[c]1[c][c]c2c([c]1)C3([C]4[C]c([c])c([c])C(=[C])N4C([C]([C][C]([C])[C])N3C2=O)=O)[O] 448.199821996 CNP0328178 C26H28N2O5 69.0335:[C4H3O+H]+H+;87.0436:[C4H6O2]+H+;155.0703:[C7H10N2O2]+H+;173.0795:[C11H9NO+H]+H+;191.0914:[C11H10NO2+2H]+H+;241.1063:[C14H10N2O2+2H]+H+;259.1187:[C15H16NO3]+H+;277.1291:[C14H14N2O4+2H]+H+;363.1634:[C22H22N2O3]+H+ UHFFFAOYSA PQCTWZMOJGEPFU 114.9096091828684 69.0335_359.2;87.0436_168.4;155.0703_999.0;173.0795_336.7;191.0914_134.7;241.1063_110.0;259.1187_213.3;277.1291_123.5;363.1634_58.4 9 10 602 602_CNP0328178 0.006223653822924801 0.6163107802842966 InChI=1S/C26H28N2O5/c1-17-8-6-10-20(12-17)26(30,21-11-7-9-18(2)13-21)25(29)28-27-16-19-14-22(31-3)24(33-5)23(15-19)32-4/h6-16,30H,1-5H3,(H,28,29) 1572.0;1224.0;908.0;1224.0;696.0;611.0;1572.0;1684.0;1224.0 2 69.0335:[c][c][c]O[C];87.0436:[c]([c]O[C])O[C];155.0703:[c]1[c]c(c(c([c]1)O[C])O[C])[O];156.0725:c([c])(c(c([c])O[C])O[C])O[C];191.0914:[c]1[c][c]c([c]c1[C])[C](C(=NN=[C])[O])[O];241.1063:[c]1[c][c]c([c][c]1)C(c2[c][c][c]c([C])[c]2)(C(=[N])[O])[O];259.1187:[c]1[c][c]c([c]c1[C])[C](C(=NN=[C][c][c][c]O[C])[O])[O];277.1291:[c]1[c][c]c([c]c1[C])C(c2[c][c][c]c([C])[c]2)([C]=NN=[C][c])[O];363.1634:[c]1[c][c]c([c]c1[C])C(c2[c][c][c]c([C])[c]2)(C(=NN=[C]c([c])[c][c]O[C])[O])[O] 448.199821996 CNP0010030 C26H28N2O5 69.0335:[C4H4O]+H+;87.0436:[C4H6O2]+H+;155.0703:[C8H8O3+2H]+H+;156.0725:[C8H11O3]+H+;191.0914:[C10H10N2O2]+H+;241.1063:[C15H13NO2+H]+H+;259.1187:[C14H14N2O3]+H+;277.1291:[C18H15N2O+H]+H+;363.1634:[C22H22N2O3]+H+ UHFFFAOYSA ZTKJKRCYUUVUKS 113.68593042612063 69.0335_359.2;87.0436_168.4;155.0703_999.0;156.0725_64.0;191.0914_134.7;241.1063_110.0;259.1187_213.3;277.1291_123.5;363.1634_58.4 9 10 602 602_CNP0010030 0.005949730562551757 0.6122733030411561 InChI=1S/C20H32O11/c1-27-13-7-15(14(28-2)6-11(13)4-3-5-21)30-12(8-22)10-29-20-19(26)18(25)17(24)16(9-23)31-20/h6-7,12,16-26H,3-5,8-10H2,1-2H3 1572.0;1068.0;908.0;1584.0;1672.0;2120.0;708.0;1932.0;2120.0;1672.0 2 69.0335:[c]([C])[c]O[C];87.0436:[C]([C][O])[C]O[C];155.0703:[c]1[c]c(c([c]c1O[C])[O])O[C];156.0725:[C]([C][O])([C])Oc([c])c([c])O[C];173.0795:[C]([C][O])Oc([c][c]O[C])[c]O[C];191.0914:[C]([C][O])([C]O[C]O[C][C][O])O[c][c];241.1063:c1([C])[c]c(c([c]c1O[C])O[C]([C][O])[C][O])O[C];259.1187:[C]([C][C][O])[c]c([c][c]O[C]([C][O])[C]O[C][O])O[C];277.1291:[C]([C][O])([C]O[C]([C][O])O[C][C][O])Oc([c])c([c])O[C];363.1634:[C]([C])[c]c([c][c]O[C]([C][O])[C]O[C]1[C]([C]([C]([C]([C][O])O1)[O])[O])[O])O[C] 448.1944618439999 CNP0298826 C20H32O11 69.0335:[C4H5O]+;87.0436:[C4H7O2]+;155.0703:[C8H8O3+2H]+H+;156.0725:[C8H11O3]+H+;173.0795:[C8H11O4+H]+H+;191.0914:[C8H12O5+2H]+H+;241.1063:[C12H16O5]+H+;259.1187:[C12H18O6]+H+;277.1291:[C12H18O7+2H]+H+;363.1634:[C16H25O9+H]+H+ UHFFFAOYSA PDNWIBVVYSUBSS 112.94116922504448 69.0335_359.2;87.0436_168.4;155.0703_999.0;156.0725_64.0;173.0795_336.7;191.0914_134.7;241.1063_110.0;259.1187_213.3;277.1291_123.5;363.1634_58.4 10 10 602 602_CNP0298826 0.006026410864964328 0.6035964414381115 InChI=1S/C21H28N4O7/c1-30-15-11-13(12-16(31-2)17(15)32-3)10-14-18(26)24-21(29)25(19(14)27)9-7-5-4-6-8-23-20(22)28/h10-12H,4-9H2,1-3H3,(H3,22,23,28)(H,24,26,29) 1572.0;1224.0;908.0;1224.0;1309.0;1629.0;1001.0;448.0 2 69.0335:[c][c][c]O[C];87.0436:[c]([c]O[C])O[C];155.0703:[c]1[c]c(c(c([c]1)O[C])O[C])[O];156.0725:c([c])(c(c([c])O[C])O[C])O[C];241.1063:[C]([C][C][C][N][C][O])[C][C]N([C]=O)C(N=[C][O])=O;259.1187:[C]([C][C][C])[C][C]N1C(C(=[C]c([c])[c])C(=NC1=O)[O])=O;277.1291:[C]([C])[C][N]C([C]=[C]c1[c]c(c(c([c]1)O[C])O[C])O[C])=O;363.1634:[C]([C])[C][C]N1C(C(=[C]c2[c]c(c(c([c]2)O[C])O[C])O[C])C(=NC1=O)[O])=O 448.1957992359999 CNP0361026 C21H28N4O7 69.0335:[C4H4O]+H+;87.0436:[C4H6O2]+H+;155.0703:[C8H8O3+2H]+H+;156.0725:[C8H11O3]+H+;241.1063:[C10H15N3O4]+;259.1187:[C14H16N2O3-H]+;277.1291:[C15H18NO4]+H+;363.1634:[C18H21N2O6+H]+H+ UHFFFAOYSA COMDRIRIPOCXNX 111.34061782130988 69.0335_359.2;87.0436_168.4;155.0703_999.0;156.0725_64.0;241.1063_110.0;259.1187_213.3;277.1291_123.5;363.1634_58.4 8 10 602 602_CNP0361026 0.006013955415231799 0.593106922619778 InChI=1S/C26H28N2O5/c1-15(9-11-22(29)28-21-7-5-6-20-17(21)12-13-27-20)8-10-18-24(31-3)16(2)19-14-33-26(30)23(19)25(18)32-4/h5-8,12-13,27H,9-11,14H2,1-4H3,(H,28,29) 1324.0;708.0;708.0;348.0;2548.0;2648.0;1684.0;1784.0 2 69.0335:[c]([C])[c]O[C];155.0703:[c]1[c][c]c(c2[c][c]nc12)N=[C][C];156.0725:[c]1[c][c]c(c2[c][c]nc12)N=[C][C];173.0795:[c]1[c][c]c(c2[c][c]nc12)N=C([C])[O];191.0914:[C]([C]=C([C])[C][C]C(=N[c])[O])[c][c]O[C];259.1187:[c]([c])[c]N=C([C][C]C([C])=[C][C]c([c]O[C])[c]O[C])[O];277.1291:[c]1[c][c]c(c2[c][c]nc12)N=[C][C][C]C([C])=[C][C][c][c]O[C];363.1634:[c]1[c][c]c(c2[c][c]nc12)N=[C][C][C]C([C])=[C][C][c]c(c3[c][C]OC3=O)O[C] 448.199821996 CNP0111378 C26H28N2O5 69.0335:[C4H6O-H]+;155.0703:[C10H7N2]+;156.0725:[C10H7N2]+H+;173.0795:[C10H9N2O]+;191.0914:[C11H14NO2-H]+;259.1187:[C15H19NO3-2H]+;277.1291:[C18H18N2O-H]+;363.1634:[C22H20N2O3+2H]+H+ UHFFFAOYSA YAJLNTIKGJITNE 109.4057000091722 69.0335_359.2;155.0703_999.0;156.0725_64.0;173.0795_336.7;191.0914_134.7;259.1187_213.3;277.1291_123.5;363.1634_58.4 8 10 602 602_CNP0111378 0.00599288476767899 0.593106922619778 InChI=1S/C26H28N2O5/c1-15(6-10-22(29)28-18-8-7-17-11-12-27-21(17)13-18)5-9-19-24(31-3)16(2)20-14-33-26(30)23(20)25(19)32-4/h5,7-8,11-13,27H,6,9-10,14H2,1-4H3,(H,28,29) 1324.0;708.0;708.0;348.0;2548.0;2648.0;1684.0;1784.0 2 69.0335:[c]([C])[c]O[C];155.0703:[c]1[c]c2[c][c]nc2[c]c1N=[C][C];156.0725:[c]1[c]c2[c][c]nc2[c]c1N=[C][C];173.0795:[c]1[c]c2[c][c]nc2[c]c1N=C([C])[O];191.0914:[C]([C]=C([C])[C][C]C(=N[c])[O])[c][c]O[C];259.1187:[C]([C]=C([C])[C][C]C(=Nc([c])[c])[O])c([c]O[C])[c]O[C];277.1291:[c]1[c]c2[c][c]nc2[c]c1N=[C][C][C]C([C])=[C][C][c][c]O[C];363.1634:[c]1[c]c2[c][c]nc2[c]c1N=[C][C][C]C([C])=[C][C][c]c(c3[c][C]OC3=O)O[C] 448.199821996 CNP0199330 C26H28N2O5 69.0335:[C4H6O-H]+;155.0703:[C10H7N2]+;156.0725:[C10H7N2]+H+;173.0795:[C10H9N2O]+;191.0914:[C11H14NO2-H]+;259.1187:[C15H19NO3-2H]+;277.1291:[C18H18N2O-H]+;363.1634:[C22H20N2O3+2H]+H+ UHFFFAOYSA BNBAIJWMPUHVQL 109.4057000091722 69.0335_359.2;155.0703_999.0;156.0725_64.0;173.0795_336.7;191.0914_134.7;259.1187_213.3;277.1291_123.5;363.1634_58.4 8 10 602 602_CNP0199330 0.00599316279098374 0.5838282666284974 InChI=1S/C25H25FN4O3/c26-20-7-3-1-5-16(20)12-29-23(32)22-9-18(31)13-30(22)25(24(29)33)14-28(15-25)11-17-10-27-21-8-4-2-6-19(17)21/h1-8,10,18,22,27,31H,9,11-15H2 1220.0;1670.0;1934.0;1506.0;1834.0;1934.0;2077.0;1280.0;1158.0;1570.0 2 69.0335:[C]([C])([C])[C]=O;87.0436:[C]([C][C][C]=O)[O];155.0703:[c][C][N]C([C]1[C][C]([C][N]1)[O])=O;156.0725:[C]1([C][C]([C]=O)N([C]1)[C][C]=O)[O];173.0795:c1([c]n[c]c1[c])[C]N2[C][C]([C]2)[C]=O;191.0914:[c][c][c][c][C][N]C([C]1[C][C]([C][N]1)[O])=O;241.1063:[c]([c])c([c][C]N(C([C]1[C][C]([C][N]1)[O])=O)[C]=O)F;259.1187:[c]1[c][c]c([C]N2C([C]3[C][C]([C]N3[C]C2=O)[O])=O)[c][c]1;277.1291:[c]1[c][c]c([C]N2C([C]([C])[N]C3([C][N][C]3)C2=O)=O)c([c]1)F;363.1634:[c]1[c][c]c2c([c]nc2[c]1)[C]N3[C]C([C]3)(C([N][C]c([c][c])c([c][c])F)=O)[N][C] 448.19106888 CNP0062896 C25H25FN4O3 69.0335:[C4H4O]+H+;87.0436:[C4H5O2+H]+H+;155.0703:[C7H9N2O2+H]+H+;156.0725:[C7H7NO3+2H]+H+;173.0795:[C10H9N2O]+;191.0914:[C10H12N2O2-H]+;241.1063:[C11H11FN2O3+2H]+H+;259.1187:[C14H13N2O3+H]+H+;277.1291:[C14H13FN3O2+2H]+H+;363.1634:[C21H20FN4O]+ UHFFFAOYSA OEUSOAYJADGIMP 107.694140397987 69.0335_359.2;87.0436_168.4;155.0703_999.0;156.0725_64.0;173.0795_336.7;191.0914_134.7;241.1063_110.0;259.1187_213.3;277.1291_123.5;363.1634_58.4 10 10 602 602_CNP0062896 0.005944025949631059 0.5739800749703635 InChI=1S/C26H28N2O5/c1-31-20-11-8-18(9-12-20)17-25(29)28-22-7-5-4-6-21(22)26(30)27-15-14-19-10-13-23(32-2)24(16-19)33-3/h4-13,16H,14-15,17H2,1-3H3,(H,27,30)(H,28,29) 1224.0;1224.0;1529.0;696.0;348.0;1224.0;1672.0;1224.0 2 69.0335:c([c])([c])O[C];87.0436:[c]([c]O[C])O[C];173.0795:[c]1[c][c]c([c][c]1)C(=N[C][C][c][c])[O];191.0914:[c]1[c][c]c(c([c]1)N=C([C])[O])C(=N[C])[O];241.1063:[c]1[c][c][c]c([c]1)N=C([C]c2[c][c]c([c][c]2)O[C])[O];259.1187:[c][c][c][c]C(=N[C][C]c1[c][c]c(c([c]1)O[C])O[C])[O];277.1291:[c]1[c]c([C][C]N=C([c][c]N=[C][O])[O])[c]c(c1O[C])O[C];363.1634:[c]1[c][c]c(c([c]1)N=C([C]c2[c][c]c([c][c]2)O[C])[O])C(=N[C][C]c([c][c])[c])[O] 448.199821996 CNP0281964 C26H28N2O5 69.0335:[C4H5O]+;87.0436:[C4H6O2]+H+;173.0795:[C11H10NO]+H+;191.0914:[C10H10N2O2]+H+;241.1063:[C15H14NO2]+H+;259.1187:[C15H17NO3]+;277.1291:[C14H15N2O4+H]+H+;363.1634:[C22H22N2O3]+H+ UHFFFAOYSA RMZYOEXIQCTOIP 105.877523088205 69.0335_359.2;87.0436_168.4;173.0795_336.7;191.0914_134.7;241.1063_110.0;259.1187_213.3;277.1291_123.5;363.1634_58.4 8 10 602 602_CNP0281964 0.005846909376966661 0.559256842345856 InChI=1S/C26H28N2O5/c1-26(2)10-7-19-20(33-26)13-21(31-15-22(29)28-14-16-8-11-27-12-9-16)23-17-5-3-4-6-18(17)25(30)32-24(19)23/h8-9,11-13H,3-7,10,14-15H2,1-2H3,(H,28,29) 1256.0;1868.0;1784.0;2032.0;1584.0;1224.0;2032.0;1932.0;2132.0;1404.0 2 69.0335:[C]([C])[C]([C])[O];87.0436:[C]([C])[c]c(=O)o;155.0703:[c]([c][c][C]N=C([C][O])[O])n[c];156.0725:[C]([C][c][c]oc=O)C([C])([C])[O];173.0795:[c]1[c]c([c][c]n1)[C]N=[C][C]O[c][c];191.0914:[c]1[c]c([c][c]n1)[C]N=C([C]O[c][c])[O];241.1063:[C][C][c][c][c][c]O[C]C(=N[C]c1[c][c]n[c][c]1)[O];259.1187:[C]1[C]c2c([c]c([c][c]2)O[C]C(=N[C][c])[O])OC1([C])[C];277.1291:[C]1[C]c2c([c]c([c]c2o)O[C]C(=N[C][c])[O])OC1([C])[C];363.1634:[C]1[C]c2c([c]c(c(c([C])[c])[c]2)O[C]C(=N[C]c3[c][c]n[c][c]3)[O])OC1([C])[C] 448.199821996 CNP0280883 C26H28N2O5 69.0335:[C4H7O-2H]+;87.0436:[C4H4O2+2H]+H+;155.0703:[C7H8N2O2+2H]+H+;156.0725:[C8H10O3+H]+H+;173.0795:[C10H8N2O]+H+;191.0914:[C10H10N2O2]+H+;241.1063:[C14H14N2O2-H]+;259.1187:[C15H16NO3]+H+;277.1291:[C15H16NO4+2H]+H+;363.1634:[C22H22N2O3]+H+ UHFFFAOYSA AGUBVVFYACPNDC 103.1616458825114 69.0335_359.2;87.0436_168.4;155.0703_999.0;156.0725_64.0;173.0795_336.7;191.0914_134.7;241.1063_110.0;259.1187_213.3;277.1291_123.5;363.1634_58.4 10 10 602 602_CNP0280883 0.006462938305035663 0.5590084827306854 InChI=1S/C28H24N4O2/c33-25(29-16-14-19-8-2-1-3-9-19)18-32-24-13-7-5-10-20(24)21-15-17-31-27(26(21)32)30-23-12-6-4-11-22(23)28(31)34/h1-13H,14-18H2,(H,29,33) 1101.0;1001.0;696.0;1015.0;958.0;696.0 2 155.0703:[c]1[c][c]c2c([C][C])[c]n([C])c2[c]1;156.0725:[c]1[c][c]c2c([C][C])[c]n([C])c2[c]1;173.0795:[c]1[c][c]c2c([c]1)n[c]n([C][C])c2=O;241.1063:[c]1[c][c]c2c3[C][C]nc(-c3n([C]C(=[N])[O])c2[c]1)[n];259.1187:[c]1[c][c][c]c([c]1)nc2-c3c([C][C]n2)c4[c][c][c][c]c4n3;277.1291:[c]1[c][c][c]c([c]1)[C][C]N=C([C]n2c3[c][c][c][c]c3[c][c]2)[O] 448.189926008 CNP0402658 C28H24N4O2 155.0703:[C11H10N-H]+;156.0725:[C11H10N]+;173.0795:[C10H8N2O]+H+;241.1063:[C13H11N4O+H]+H+;259.1187:[C17H12N3]+H+;277.1291:[C18H16N2O]+H+ UHFFFAOYSA CIPXGPFMIWYLLR 103.11583296663493 155.0703_999.0;156.0725_64.0;173.0795_336.7;241.1063_110.0;259.1187_213.3;277.1291_123.5 6 10 602 602_CNP0402658 0.005888710145424639 0.558818956776576 InChI=1S/C26H28N2O5/c1-26(2)10-9-19-20(33-26)12-21(31-15-22(29)28-14-16-6-5-11-27-13-16)23-17-7-3-4-8-18(17)25(30)32-24(19)23/h5-6,11-13H,3-4,7-10,14-15H2,1-2H3,(H,28,29) 1256.0;2037.0;1784.0;2032.0;1584.0;1224.0;2032.0;1932.0;2132.0;1404.0 2 69.0335:[C]([C])[C]([C])[O];87.0436:[c]([c])O[C][C][O];155.0703:c([c])([c]n[c])[C]N=C([C][O])[O];156.0725:[C]([C][c][c]oc=O)C([C])([C])[O];173.0795:[c]1[c][c]n[c]c1[C]N=[C][C]O[c][c];191.0914:[c]1[c][c]n[c]c1[C]N=C([C]O[c][c])[O];241.1063:[c]1[c][c]n[c]c1[C]N=C([C]O[c][c][c][c][C][C])[O];259.1187:[C]1[C]c2c([c]c([c][c]2)O[C]C(=N[C][c])[O])OC1([C])[C];277.1291:[C]1[C]c2c([c]c([c]c2o)O[C]C(=N[C][c])[O])OC1([C])[C];363.1634:[c]1[c][c]n[c]c1[C]N=C([C]Oc2[c]c3c([C][C]C([C])([C])O3)[c]c2c([C])[c])[O] 448.199821996 CNP0389972 C26H28N2O5 69.0335:[C4H7O-2H]+;87.0436:[C4H4O2+2H]+H+;155.0703:[C7H8N2O2+2H]+H+;156.0725:[C8H10O3+H]+H+;173.0795:[C10H8N2O]+H+;191.0914:[C10H10N2O2]+H+;241.1063:[C14H14N2O2-H]+;259.1187:[C15H16NO3]+H+;277.1291:[C15H16NO4+2H]+H+;363.1634:[C22H22N2O3]+H+ UHFFFAOYSA CZMWFCVRVCIBEO 103.08087262662124 69.0335_359.2;87.0436_168.4;155.0703_999.0;156.0725_64.0;173.0795_336.7;191.0914_134.7;241.1063_110.0;259.1187_213.3;277.1291_123.5;363.1634_58.4 10 10 602 602_CNP0389972 0.006445363766288454 0.5521351910732489 InChI=1S/C28H24N4O2/c1-18-9-5-6-12-20(18)16-29-31-17-25(33)32-24(28(31)34)15-22-21-13-7-8-14-23(21)30-26(22)27(32)19-10-3-2-4-11-19/h2-14,16,24,27,30H,15,17H2,1H3 1934.0;1201.0;1553.0;710.0;1977.0;1058.0;1244.0;1306.0 2 69.0335:[c][C][C][C]=O;155.0703:[C]1([C])C(N([C]C([N]1)=O)N=[C])=O;156.0725:[c]1[c][c]c([C])c([c]1)[C]=N[N][C][C];173.0795:[c]1[c][c]c([C])c([c]1)[C]=N[N][C][C]=O;191.0914:[c]([c])c([C]=NN([C][C]=O)[C]=O)c([C])[c];241.1063:[c]1[c][c]c2c3[C][C]([C]=O)N(C([C])=O)[C]c3nc2[c]1;259.1187:[c]1[c][c]c([C])c([c]1)[C]=NN2[C]C(N([C]([C])C2=O)[C])=O;277.1291:[c]1[c][c][c]c([c]1)[C][N][C]C([N]N=[C]c2[c][c][c][c]c2[C])=O 448.189926008 CNP0196583 C28H24N4O2 69.0335:[C4H3O+H]+H+;155.0703:[C6H6N3O2+2H]+H+;156.0725:[C10H10N2-2H]+;173.0795:[C10H10N2O-H]+;191.0914:[C10H9N2O2+H]+H+;241.1063:[C14H11N2O2+H]+H+;259.1187:[C14H14N3O2+2H]+H+;277.1291:[C17H15N3O]+ UHFFFAOYSA MIAOTEVQQSLKQC 101.84797171519727 69.0335_359.2;155.0703_999.0;156.0725_64.0;173.0795_336.7;191.0914_134.7;241.1063_110.0;259.1187_213.3;277.1291_123.5 8 10 602 602_CNP0196583 0.0059740153921233816 0.5521351910732489 InChI=1S/C28H24N4O2/c1-18-11-13-19(14-12-18)16-29-31-17-25(33)32-24(28(31)34)15-22-21-9-5-6-10-23(21)30-26(22)27(32)20-7-3-2-4-8-20/h2-14,16,24,27,30H,15,17H2,1H3 1934.0;1201.0;1553.0;710.0;1977.0;1058.0;1244.0;1306.0 2 69.0335:[c][C][C][C]=O;155.0703:[C]1([C])C(N([C]C([N]1)=O)N=[C])=O;156.0725:[c]1[c]c([C])[c][c]c1[C]=N[N][C][C];173.0795:[c]1[c]c([C])[c][c]c1[C]=N[N][C][C]=O;191.0914:[c]([c][c][C])c([c])[C]=NN([C][C]=O)[C]=O;241.1063:[c]1[c][c]c2c3[C][C]([C]=O)N(C([C])=O)[C]c3nc2[c]1;259.1187:[c]1[c]c([C])[c][c]c1[C]=NN2[C]C(N([C]([C])C2=O)[C])=O;277.1291:[c]1[c][c][c]c([c]1)[C][N][C]C([N]N=[C]c2[c][c]c([C])[c][c]2)=O 448.189926008 CNP0205115 C28H24N4O2 69.0335:[C4H3O+H]+H+;155.0703:[C6H6N3O2+2H]+H+;156.0725:[C10H10N2-2H]+;173.0795:[C10H10N2O-H]+;191.0914:[C10H9N2O2+H]+H+;241.1063:[C14H11N2O2+H]+H+;259.1187:[C14H14N3O2+2H]+H+;277.1291:[C17H15N3O]+ UHFFFAOYSA WWRRANZAOUJFAI 101.84797171519727 69.0335_359.2;155.0703_999.0;156.0725_64.0;173.0795_336.7;191.0914_134.7;241.1063_110.0;259.1187_213.3;277.1291_123.5 8 10 602 602_CNP0205115 0.005972768225624336 0.5521351910732489 InChI=1S/C28H24N4O2/c33-25-18-31(29-16-15-19-9-3-1-4-10-19)28(34)24-17-22-21-13-7-8-14-23(21)30-26(22)27(32(24)25)20-11-5-2-6-12-20/h1-14,16,24,27,30H,15,17-18H2 1934.0;1201.0;1553.0;710.0;1977.0;1058.0;1244.0;1306.0 2 69.0335:[c][C][C][C]=O;155.0703:[C]1([C])C(N([C]C([N]1)=O)N=[C])=O;156.0725:[c]1[c][c][c]c([c]1)[C][C]=N[N][C][C];173.0795:[c]1[c][c][c]c([c]1)[C][C]=N[N][C][C]=O;191.0914:[c]([c])c([c][c])[C][C]=NN([C][C]=O)[C]=O;241.1063:[c]1[c][c]c2c3[C][C]([C]=O)N(C([C])=O)[C]c3nc2[c]1;259.1187:[c]1[c][c][c]c([c]1)[C]N2[C]([C])C(N([C]C2=O)N=[C][C])=O;277.1291:[c]1[c][c][c]c([c]1)[C][C]=N[N]C([C][N][C]c2[c][c][c][c][c]2)=O 448.189926008 CNP0377818 C28H24N4O2 69.0335:[C4H3O+H]+H+;155.0703:[C6H6N3O2+2H]+H+;156.0725:[C10H10N2-2H]+;173.0795:[C10H10N2O-H]+;191.0914:[C10H9N2O2+H]+H+;241.1063:[C14H11N2O2+H]+H+;259.1187:[C14H14N3O2+2H]+H+;277.1291:[C17H15N3O]+ UHFFFAOYSA SFFBZQJOKBUFFV 101.84797171519727 69.0335_359.2;155.0703_999.0;156.0725_64.0;173.0795_336.7;191.0914_134.7;241.1063_110.0;259.1187_213.3;277.1291_123.5 8 10 602 602_CNP0377818 0.005987624719563191 0.5328639876019661 InChI=1S/C26H28N2O5/c1-15(6-10-22(29)28-18-7-9-21-17(13-18)11-12-27-21)5-8-19-24(31-3)16(2)20-14-33-26(30)23(20)25(19)32-4/h5,7,9,11-13,27H,6,8,10,14H2,1-4H3,(H,28,29) 1324.0;1291.0;1191.0;348.0;2548.0;2648.0;2648.0;1944.0 2 69.0335:[c]([C])[c]O[C];155.0703:[c]1[c]c([c]c2[c][c]nc12)[N][C][C];156.0725:[c]1[c]c([c]c2[c][c]nc12)[N][C][C];173.0795:[c]1[c]c([c]c2[c][c]nc12)[N]C([C])=O;191.0914:[C]([C]=C([C])[C][C]C([N][c])=O)[c][c]O[C];259.1187:[C]([C]=C([C])[C][C]C([N]c([c])[c])=O)c([c]O[C])[c]O[C];277.1291:[C]([C]=C([C])[C][C]C([N][c])=O)[c]c(c1[c][C]OC1=O)O[C];363.1634:[C]([C]=C([C])[C][C]C([N]c1[c][c]c2c([c][c]n2)[c]1)=O)[c]c(c([c][C])[C]=O)O[C] 448.199821996 CNP0392605 C26H28N2O5 69.0335:[C4H6O-H]+;155.0703:[C10H9N2-2H]+;156.0725:[C10H9N2-H]+;173.0795:[C10H9N2O]+;191.0914:[C11H14NO2-H]+;259.1187:[C15H19NO3-2H]+;277.1291:[C15H16NO4+2H]+H+;363.1634:[C22H22N2O3]+H+ UHFFFAOYSA JIMJQPUHYBANGD 98.29316662797608 69.0335_359.2;155.0703_999.0;156.0725_64.0;173.0795_336.7;191.0914_134.7;259.1187_213.3;277.1291_123.5;363.1634_58.4 8 10 602 602_CNP0392605 0.005799230844332686 0.5191577368703997 InChI=1S/C22H26F2N4O4/c1-13-6-19(27-32-13)22(31)26-18-5-3-4-15(9-20(29)28(2)12-18)21(30)25-11-14-7-16(23)10-17(24)8-14/h6-8,10,15,18H,3-5,9,11-12H2,1-2H3,(H,25,30)(H,26,31) 1001.0;1466.0;958.0;2120.0;1244.0;1596.0;448.0;1496.0 2 69.0335:[C]([C])[C][C]=O;87.0436:[C]([C][C]=O)[C][O];155.0703:[C]([C])[C]([C]C([N][C])=O)C(=[N])[O];156.0725:c([c])([c][c]F)[C]N=C([C][C])[O];191.0914:[C]([C][C][C][N]C(c1[c]c([C])on1)=O)[C];241.1063:c1([c]c([c]c([c]1)F)F)[C]N=C([C][C][C][N][C])[O];277.1291:[C]1[C][C][C]([C]N([C])C([C][C]1)=O)[N]C(c2[c]c([C])on2)=O;363.1634:[C]([C][C][C]([C])[N][C]c1[c]c([C])on1)[C]C(=N[C]c2[c]c([c]c([c]2)F)F)[O] 448.192211752 CNP0173507 C22H26F2N4O4 69.0335:[C4H5O]+;87.0436:[C4H4O2+2H]+H+;155.0703:[C7H11N2O2]+;156.0725:[C8H8FNO+2H]+H+;191.0914:[C10H13N2O2-2H]+;241.1063:[C12H12F2N2O+2H]+H+;277.1291:[C14H20N3O3-H]+;363.1634:[C19H21F2N3O2+H]+H+ UHFFFAOYSA TUTZDDXEQSXZIA 95.76488395482043 69.0335_359.2;87.0436_168.4;155.0703_999.0;156.0725_64.0;191.0914_134.7;241.1063_110.0;277.1291_123.5;363.1634_58.4 8 10 602 602_CNP0173507 0.005750603673986731 0.5124349927408847 InChI=1S/C26H28N2O5/c1-16-8-10-18(33-16)14-28-25(29)13-19(17-9-11-22(30-2)24(12-17)32-4)20-15-27-21-6-5-7-23(31-3)26(20)21/h5-12,15,19,27H,13-14H2,1-4H3,(H,28,29) 896.0;1224.0;696.0;1572.0;1529.0;1572.0;1572.0;1224.0 2 69.0335:[c]1[c][c]o[c]1;87.0436:[c]([c]O[C])O[C];173.0795:[c]1[c][c]c(c2c([c]nc12)[C][C])O[C];191.0914:[c]1[c]c([C])oc1[C]N=C([C][C][c][c])[O];241.1063:[c]1[c][c]c(c2c([c]nc12)[C]([C]C(=[N])[O])[c][c])O[C];259.1187:[c]1[c]c([C])oc1[C]N=C([C][C]c([c][c])[c][c]O[C])[O];277.1291:[c]1[c]c([c]c(c1O[C])O[C])[C][C]C(=N[C][c]o[c][C])[O];363.1634:[c]1[c][c]c(c2c([c]nc12)[C]([C]C(=N[C]c3[c][c]c([C])o3)[O])c([c][c])[c])O[C] 448.199821996 CNP0400777 C26H28N2O5 69.0335:[C4H2O+2H]+H+;87.0436:[C4H6O2]+H+;173.0795:[C11H11NO]+;191.0914:[C11H12NO2]+H+;241.1063:[C14H13N2O2]+;259.1187:[C15H17NO3]+;277.1291:[C15H18NO4]+H+;363.1634:[C22H22N2O3]+H+ UHFFFAOYSA ALEGXWGNSXWWEI 94.524793004232 69.0335_359.2;87.0436_168.4;173.0795_336.7;191.0914_134.7;241.1063_110.0;259.1187_213.3;277.1291_123.5;363.1634_58.4 8 10 602 602_CNP0400777 0.005762908561171143 0.5045193742700014 InChI=1S/C26H28N2O5/c1-15(2)11-21(28-25(30)17-7-5-6-8-18(17)26(28)31)22(29)14-20-19-13-24(33-4)23(32-3)12-16(19)9-10-27-20/h5-8,12-15,21,27H,9-11H2,1-4H3 1684.0;1224.0;708.0;612.0;1355.0;653.0;1224.0 2 69.0335:[c]([c])[c]O[C];87.0436:[c]([c]O[C])O[C];173.0795:[C]1[C]c2[c][c]c([c]c2C(=[C])[N]1)O[C];191.0914:[C]1[C]c2[c]c(c([c]c2[C][N]1)O[C])O[C];241.1063:[c]1[c][c]c2c([c]1)C(N([C]([C][C]([C])[C])[C][C])C2=O)=O;259.1187:[C]1[C]c2[c]c(c([c]c2C(=[C]C([C][C])=O)[N]1)O[C])O[C];363.1634:[c]1[c][c]c2c([c]1)C(N([C]([C][C]([C])[C])C([C]=C3c([c])c([C][C][N]3)[c])=O)C2=O)=O 448.199821996 CNP0409606 C26H28N2O5 69.0335:[C4H3O+H]+H+;87.0436:[C4H6O2]+H+;173.0795:[C11H10NO]+H+;191.0914:[C11H13NO2]+;241.1063:[C15H15NO2]+;259.1187:[C15H17NO3]+;363.1634:[C22H22N2O3]+H+ UHFFFAOYSA BHMZAONNAHJCSP 93.0646620450665 69.0335_359.2;87.0436_168.4;173.0795_336.7;191.0914_134.7;241.1063_110.0;259.1187_213.3;363.1634_58.4 7 10 602 602_CNP0409606 0.005673078927145448 0.4889260397091048 InChI=1S/C19H27F3N4O5/c1-25-6-8-26(9-7-25)16-14(30-15(11-27)17(16)28)10-23-18(29)24-12-2-4-13(5-3-12)31-19(20,21)22/h2-5,14-17,27-28H,6-11H2,1H3,(H2,23,24,29) 1684.0;1001.0;2132.0;1158.0;610.0;810.0;1115.0;765.0 2 69.0335:[c]([c])c([c])[O];87.0436:[C]([C])O[C][C][O];155.0703:[c][c]c([c])[N]C(=N[C][C][O])[O];156.0725:[C]([C])[N][C]1[C]O[C]([C][O])[C]1[O];173.0795:[C]1([C]N=[C][O])[C][C]([C]([C][O])O1)[O];191.0914:[C]1([C]N=C([N])[O])[C][C]([C]([C][O])O1)[O];241.1063:[C]([C])N([C][C])[C]1[C]([C]N=[C][O])O[C]([C][O])[C]1[O];363.1634:[c]1[c]c([c][c]c1[O])[N]C(=N[C][C]2[C]([C]([C]([C][O])O2)[O])N3[C][C][N][C][C]3)[O] 448.1933546240001 CNP0012794 C19H27F3N4O5 69.0335:[C4H3O+H]+H+;87.0436:[C4H7O2]+;155.0703:[C7H8N2O2+2H]+H+;156.0725:[C7H12NO3-2H]+;173.0795:[C7H11NO4]+;191.0914:[C7H12N2O4+2H]+H+;241.1063:[C11H19N2O4-2H]+;363.1634:[C17H24N4O5-H]+ UHFFFAOYSA FFSDRKAZUOCNKX 90.18828408006716 69.0335_359.2;87.0436_168.4;155.0703_999.0;156.0725_64.0;173.0795_336.7;191.0914_134.7;241.1063_110.0;363.1634_58.4 8 10 602 602_CNP0012794 0.005589273481605876 0.4888999483510826 InChI=1S/C26H28N2O5/c1-14-8-21(24-15(2)16(3)26(31)33-22(24)9-14)32-17(4)25(30)27-11-18-10-19(13-27)20-6-5-7-23(29)28(20)12-18/h5-9,17-19H,10-13H2,1-4H3 1017.0;1729.0;1158.0;1044.0;1604.0;1404.0;2120.0;1320.0 2 69.0335:[c][c][c]c=O;87.0436:[C]([C])([C]=O)O[c];173.0795:[c]1[c][c]c(n2[C][C][C][C]([C][N])c12)=O;191.0914:[C]12[C][C]([C]N([C]1)[C]=O)c([c])n([C]2)c=O;241.1063:c1([C])[c]c([c][c][c]1)O[C]([C])C(N2[C][C][C][C][C]2)=O;259.1187:c1([C])[c]c([c]c([c]1)o)O[C]([C])C(N2[C][C][C][C][C]2)=O;277.1291:c1([C])c([C])c(=O)oc([c])c1c([c])O[C]([C])C(N([C])[C])=O;363.1634:[c]1[c][c]c(n2[C][C]3[C][C]([C]N([C]3)C([C]([C])Oc4[c][c][c][c]c4[c][C])=O)c12)=O 448.199821996 CNP0165821 C26H28N2O5 69.0335:[C4H3O+H]+H+;87.0436:[C4H4O2+2H]+H+;173.0795:[C10H11N2O-2H]+;191.0914:[C10H11N2O2]+;241.1063:[C15H17NO2-2H]+;259.1187:[C15H17NO3]+;277.1291:[C15H16NO4+2H]+H+;363.1634:[C22H22N2O3]+H+ UHFFFAOYSA PTWGDMBYDPBAFW 90.1834712155064 69.0335_359.2;87.0436_168.4;173.0795_336.7;191.0914_134.7;241.1063_110.0;259.1187_213.3;277.1291_123.5;363.1634_58.4 8 10 602 602_CNP0165821 0.0061191369149720155 0.4864615087048748 InChI=1S/C26H28N2O5/c1-26(2)11-10-19-20(33-26)13-21(31-15-22(29)28-14-16-7-5-6-12-27-16)23-17-8-3-4-9-18(17)25(30)32-24(19)23/h5-7,12-13H,3-4,8-11,14-15H2,1-2H3,(H,28,29) 1256.0;2037.0;1784.0;2032.0;1584.0;1224.0;2032.0;1932.0;1404.0 2 69.0335:[C]([C])[C]([C])[O];87.0436:[c]([c])O[C][C][O];155.0703:[c]([c])nc([c])[C]N=C([C][O])[O];156.0725:[C]([C][c][c]oc=O)C([C])([C])[O];173.0795:[c]1[c][c]c([C]N=[C][C]O[c][c])n[c]1;191.0914:[c]1[c][c]c([C]N=C([C]O[c][c])[O])n[c]1;241.1063:[c]1[c][c]c([C]N=C([C]O[c][c][c][c][C][C])[O])n[c]1;259.1187:[c]1[c][c]c([C]N=C([C]O[c][c]c([c][C][C])[O])[O])n[c]1;363.1634:[c]1[c][c]c([C]N=C([C]Oc2[c]c3c([C][C]C([C])([C])O3)[c]c2c([C])[c])[O])n[c]1 448.199821996 CNP0389792 C26H28N2O5 69.0335:[C4H7O-2H]+;87.0436:[C4H4O2+2H]+H+;155.0703:[C7H8N2O2+2H]+H+;156.0725:[C8H10O3+H]+H+;173.0795:[C10H8N2O]+H+;191.0914:[C10H10N2O2]+H+;241.1063:[C14H14N2O2-H]+;259.1187:[C14H14N2O3]+H+;363.1634:[C22H22N2O3]+H+ UHFFFAOYSA FVXHSQJZKKUDCQ 89.73367171688463 69.0335_359.2;87.0436_168.4;155.0703_999.0;156.0725_64.0;173.0795_336.7;191.0914_134.7;241.1063_110.0;259.1187_213.3;363.1634_58.4 9 10 602 602_CNP0389792 0.0061774060959614375 0.4846192546908229 InChI=1S/C26H28N2O5/c1-3-5-18-11-25(31)33-26-16(2)22(9-8-20(18)26)32-15-24(30)27-12-17-10-19(14-27)21-6-4-7-23(29)28(21)13-17/h4,6-9,11,17,19H,3,5,10,12-15H2,1-2H3 1017.0;1158.0;1044.0;2167.0;1224.0;2020.0;1156.0 2 69.0335:[c][c][c]c=O;173.0795:[c]1[c][c]c(n2[C][C][C][C]([C][N])c12)=O;191.0914:[C]12[C][C]([C]N([C]1)[C]=O)c([c])n([C]2)c=O;241.1063:[c]1[c][c][c]n2[C][C]3[C][C]([C]N([C]3)C([C]O[c])=O)c12;259.1187:[c]1[c][c]c(n2[C][C]3[C][C]([C]N([C]3)C([C]O[c])=O)c12)=O;277.1291:[C]([C])[C]c1[c]c(=O)oc(c([C])[c]O[C]C(N([C])[C])=O)[c]1;363.1634:[c]1[c][c]c(n2[C][C]3[C][C]([C]N([C]3)C([C]Oc4[c][c]c([c][c])[c]c4[C])=O)c12)=O 448.199821996 CNP0235951 C26H28N2O5 69.0335:[C4H3O+H]+H+;173.0795:[C10H11N2O-2H]+;191.0914:[C10H11N2O2]+;241.1063:[C14H15N2O2-2H]+;259.1187:[C14H15N2O3]+;277.1291:[C15H17NO4+H]+H+;363.1634:[C22H21N2O3+H]+H+ UHFFFAOYSA KFWLSTWDVTUEHP 89.39384582324678 69.0335_359.2;173.0795_336.7;191.0914_134.7;241.1063_110.0;259.1187_213.3;277.1291_123.5;363.1634_58.4 7 10 602 602_CNP0235951 0.006094122567556377 0.4846192546908229 InChI=1S/C26H28N2O5/c1-2-3-5-18-11-26(31)33-23-12-20(8-9-21(18)23)32-16-25(30)27-13-17-10-19(15-27)22-6-4-7-24(29)28(22)14-17/h4,6-9,11-12,17,19H,2-3,5,10,13-16H2,1H3 1017.0;1158.0;1044.0;2167.0;1224.0;2020.0;1156.0 2 69.0335:[c][c][c]c=O;173.0795:[c]1[c][c]c(n2[C][C][C][C]([C][N])c12)=O;191.0914:[C]12[C][C]([C]N([C]1)[C]=O)c([c])n([C]2)c=O;241.1063:[c]1[c][c][c]n2[C][C]3[C][C]([C]N([C]3)C([C]O[c])=O)c12;259.1187:[c]1[c][c]c(n2[C][C]3[C][C]([C]N([C]3)C([C]O[c])=O)c12)=O;277.1291:[C]([C])[C][C]c1[c]c(=O)oc([c][c]O[C]C(N([C])[C])=O)[c]1;363.1634:[c]1[c][c]c(n2[C][C]3[C][C]([C]N([C]3)C([C]Oc4[c][c]c(c([C])[c])[c][c]4)=O)c12)=O 448.199821996 CNP0332066 C26H28N2O5 69.0335:[C4H3O+H]+H+;173.0795:[C10H11N2O-2H]+;191.0914:[C10H11N2O2]+;241.1063:[C14H15N2O2-2H]+;259.1187:[C14H15N2O3]+;277.1291:[C15H17NO4+H]+H+;363.1634:[C22H21N2O3+H]+H+ UHFFFAOYSA PSKHULYRLKFARK 89.39384582324678 69.0335_359.2;173.0795_336.7;191.0914_134.7;241.1063_110.0;259.1187_213.3;277.1291_123.5;363.1634_58.4 7 10 602 602_CNP0332066 0.006014299265018424 0.482952820931653 InChI=1S/C26H28N2O5/c1-3-5-18-11-25(31)33-22-9-16(2)8-21(26(18)22)32-15-24(30)27-12-17-10-19(14-27)20-6-4-7-23(29)28(20)13-17/h4,6-9,11,17,19H,3,5,10,12-15H2,1-2H3 1017.0;1158.0;1044.0;2167.0;1224.0;2120.0;1156.0 2 69.0335:[c][c][c]c=O;173.0795:[c]1[c][c]c(n2[C][C][C][C]([C][N])c12)=O;191.0914:[C]12[C][C]([C]N([C]1)[C]=O)c([c])n([C]2)c=O;241.1063:[c]1[c][c][c]n2[C][C]3[C][C]([C]N([C]3)C([C]O[c])=O)c12;259.1187:[c]1[c][c]c(n2[C][C]3[C][C]([C]N([C]3)C([C]O[c])=O)c12)=O;277.1291:[C]([C])[C]c1[c]c(=O)oc([c])c1c([c])O[C]C(N([C])[C])=O;363.1634:[c]1[c][c]c(n2[C][C]3[C][C]([C]N([C]3)C([C]Oc4[c]c([C])[c][c]c4[c][c])=O)c12)=O 448.199821996 CNP0366838 C26H28N2O5 69.0335:[C4H3O+H]+H+;173.0795:[C10H11N2O-2H]+;191.0914:[C10H11N2O2]+;241.1063:[C14H15N2O2-2H]+;259.1187:[C14H15N2O3]+;277.1291:[C15H16NO4+2H]+H+;363.1634:[C22H21N2O3+H]+H+ UHFFFAOYSA RNSRSWOWUULVPW 89.08645208868101 69.0335_359.2;173.0795_336.7;191.0914_134.7;241.1063_110.0;259.1187_213.3;277.1291_123.5;363.1634_58.4 7 10 602 602_CNP0366838 0.005989982692486933 0.4681248718327955 InChI=1S/C24H27F3N2O3/c1-28(21-5-3-2-4-6-21)13-11-19-16-29(14-12-18(19)15-22(30)31)23(32)17-7-9-20(10-8-17)24(25,26)27/h2-10,18-19H,11-16H2,1H3,(H,30,31) 1056.0;696.0;1044.0;2120.0;696.0;1201.0;696.0 2 69.0335:[C]([C])[C][C]=O;87.0436:[C]([C])[C]C(=O)[O];156.0725:[C]([C][C][C]C(=O)[O])N([C])[C]=O;191.0914:[c]([c])c([c])N([C])[C][C][C][C][C]C(=O)[O];259.1187:[c]1[c]c([c][c][c]1)C(N2[C][C][C]([C]C(=O)[O])[C]([C])[C]2)=O;277.1291:[c]1[c][c][c]c([c]1)N([C])[C][C][C][C][N]C(c2[c][c][c][c][c]2)=O;363.1634:[c]1[c][c][c]c([c]1)N([C])[C][C][C][C]N([C])C(c2[c][c]c([c][c]2)C(F)(F)F)=O 448.1973773840001 CNP0407121 C24H27F3N2O3 69.0335:[C4H4O]+H+;87.0436:[C4H6O2]+H+;156.0725:[C7H10NO3]+;191.0914:[C11H15NO2-2H]+;259.1187:[C15H17NO3]+;277.1291:[C18H19N2O-2H]+;363.1634:[C20H21F3N2O]+H+ UHFFFAOYSA ICHFBXABLIQQQU 86.35125867078044 69.0335_359.2;87.0436_168.4;156.0725_64.0;191.0914_134.7;259.1187_213.3;277.1291_123.5;363.1634_58.4 7 10 602 602_CNP0407121 0.00548564193569216 0.4677003658590981 InChI=1S/C26H28N2O5/c1-18-11-22(29)25(33-17-19-7-5-4-6-8-19)15-28(18)16-26(30)27-10-9-20-12-23(31-2)24(32-3)13-21(20)14-27/h4-8,11-13,15H,9-10,14,16-17H2,1-3H3 653.0;1224.0;1265.0;405.0;1048.0;1349.0;1224.0 2 69.0335:[c]([C])[c]c=O;87.0436:[c]([c]O[C])O[C];173.0795:[c]1[c][c][c]c([c]1)[C]O[c][c]n[c][C];191.0914:[C]1[C]c2[c]c(c([c]c2[C][N]1)O[C])O[C];241.1063:[c]1[c][c][c]c([c]1)[C]Oc2[c]n([C][C]=O)c([C])[c][c]2;259.1187:[c]1[c][c][c]c([c]1)[C]Oc([c]n[C]C(N([C])[C])=O)c=O;363.1634:[c]1[c][c][c]c([c]1)[C]Oc2[c]n([C]C(N3[C][C]c([c])c([c])[C]3)=O)c([C])[c]c2=O 448.199821996 CNP0399617 C26H28N2O5 69.0335:[C4H4O]+H+;87.0436:[C4H6O2]+H+;173.0795:[C11H11NO]+;191.0914:[C11H14NO2-H]+;241.1063:[C15H14NO2]+H+;259.1187:[C14H14N2O3]+H+;363.1634:[C22H22N2O3]+H+ UHFFFAOYSA IUYIBVSZFOXKNR 86.27295344209539 69.0335_359.2;87.0436_168.4;173.0795_336.7;191.0914_134.7;241.1063_110.0;259.1187_213.3;363.1634_58.4 7 10 602 602_CNP0399617 0.005536035396309007 0.4471593315844381 InChI=1S/C26H28N2O5/c1-15-14-32-24-17(3)25-21(12-20(15)24)16(2)22(26(30)33-25)13-23(29)27-18-6-8-19(9-7-18)31-11-10-28(4)5/h6-9,12,14H,10-11,13H2,1-5H3,(H,27,29) 1156.0;1056.0;753.0;1013.0;1213.0;972.0 2 69.0335:[c]([C])[c]c=O;173.0795:[c]1[c]c([c][c][c]1)[N]C([C][c][c][C])=O;191.0914:[c]1[c]c([c][c]c1O[C][C][N][C])[N][C]=O;241.1063:c1([C])[c]oc2c([C])[c]c([c]c12)c([C])[c][C]C([N])=O;259.1187:c1([C])[c]oc2c([C])c(c([c]c12)c([C])[c][C]C([N])=O)o;277.1291:[c]1[c]c([c][c]c1O[C][C]N([C])[C])[N]C([C][c]c(=O)o)=O 448.199821996 CNP0337294 C26H28N2O5 69.0335:[C4H3O+H]+H+;173.0795:[C11H10NO]+H+;191.0914:[C10H12N2O2-H]+;241.1063:[C15H14NO2]+H+;259.1187:[C15H14NO3+2H]+H+;277.1291:[C14H17N2O4]+ UHFFFAOYSA HTWQSDDFBJLVFG 82.48391280199439 69.0335_359.2;173.0795_336.7;191.0914_134.7;241.1063_110.0;259.1187_213.3;277.1291_123.5 6 10 602 602_CNP0337294 0.005756939522896949 0.4459715856927433 InChI=1S/C23H29NO8/c1-24-7-6-13-9-17(27)18(31-23-22(30)21(29)20(28)19(11-25)32-23)10-15(13)16(24)8-12-2-4-14(26)5-3-12/h2-5,9-10,16,19-23,25-30H,6-8,11H2,1H3/p+1 1224.0;1168.0;808.0;1013.0;1113.0;1920.0;1584.0 2 69.0335:[c]([c])c([c])[O];87.0436:[C]([C])[C]([C][O])[O];191.0914:[C]1[C]c2[c]c(c([c]c2[C]([C])[N+]1[C])[O])[O];241.1063:[c]1[c]c([c][c]c1[O])[C][C](c2[c][c]c([c][c]2)[O])[N+][C];259.1187:[c]1[c]c([c][c]c1[O])[C][C](c2[c]c(c([c][c]2)[O])[O])[N+][C];277.1291:[C]1[C]c2[c]c(c([c]c2[C]([C][c])[N+]1[C])O[C]O[C][C][O])[O];363.1634:[C]1[C]c2[c]c(c([c]c2[C]([C][c][c])[N+]1[C])O[C]3[C]([C]([C]([C]([C])O3)[O])[O])[O])[O] 448.1965933400899 CNP0051024 C23H30NO8+ 69.0335:[C4H4O]+H+;87.0436:[C4H5O2+H]+H+;191.0914:[C11H14NO2-H]+;241.1063:[C15H15NO2]+;259.1187:[C15H15NO3+H]+H+;277.1291:[C15H19NO4]+;363.1634:[C19H24NO6]+H+ UHFFFAOYSA HWKIERCNYOLMLM 82.26481879759478 69.0335_359.2;87.0436_168.4;191.0914_134.7;241.1063_110.0;259.1187_213.3;277.1291_123.5;363.1634_58.4 7 10 602 602_CNP0051024 0.005421503037720497 0.4298532408472478 InChI=1S/C26H28N2O5/c1-14-15(2)26(31)33-24-16(3)22(9-8-20(14)24)32-17(4)25(30)27-11-18-10-19(13-27)21-6-5-7-23(29)28(21)12-18/h5-9,17-19H,10-13H2,1-4H3 1017.0;1729.0;1158.0;1044.0;1430.0;2020.0;1320.0 2 69.0335:[c][c][c]c=O;87.0436:[C]([C])([C]=O)O[c];173.0795:[c]1[c][c]c(n2[C][C][C][C]([C][N])c12)=O;191.0914:[C]12[C][C]([C]N([C]1)[C]=O)c([c])n([C]2)c=O;259.1187:[c]1[c]c(c([C])c([C])c=O)[c]c([C])c1O[C]([C])C([N])=O;277.1291:c1([C])c([C])c(=O)oc(c([C])[c]O[C]([C])C(N([C])[C])=O)[c]1;363.1634:[c]1[c][c]c(n2[C][C]3[C][C]([C]N([C]3)C([C]([C])Oc4[c][c]c([c])[c]c4[C])=O)c12)=O 448.199821996 CNP0183093 C26H28N2O5 69.0335:[C4H3O+H]+H+;87.0436:[C4H4O2+2H]+H+;173.0795:[C10H11N2O-2H]+;191.0914:[C10H11N2O2]+;259.1187:[C15H15NO3+H]+H+;277.1291:[C15H17NO4+H]+H+;363.1634:[C22H22N2O3]+H+ UHFFFAOYSA OCMDUTAXPFPIQL 79.29159637587446 69.0335_359.2;87.0436_168.4;173.0795_336.7;191.0914_134.7;259.1187_213.3;277.1291_123.5;363.1634_58.4 7 10 602 602_CNP0183093 0.005986118072071261 0.423855262683468 InChI=1S/C26H28N2O5/c1-28-12-11-18-13-22-25(33-15-32-22)24(31-2)20(18)14-21(28)23(29)16-7-9-19(10-8-16)27-26(30)17-5-3-4-6-17/h7-10,13-14,17H,3-6,11-12,15H2,1-2H3,(H,27,30) 1001.0;2032.0;958.0;1244.0;653.0;2144.0;1529.0 2 69.0335:[C]([C])[C][C]=O;87.0436:[c]([c]O[C])O[C];173.0795:[c]1[c]c([c][c]c1[N])C(C(=[C])[N][C])=O;191.0914:[C]([C])[C]C([N]c1[c][c]c([c][c]1)[C]=O)=O;241.1063:[C]1[C][C][C]([C]1)C([N]c2[c][c]c([c][c]2)C([C]=[C])=O)=O;259.1187:[C]1[C]c2[c][c]c(c(c2[C]=C(C([c])=O)N1[C])O[C])O[C];363.1634:[C]1[C][C][C]([C]1)C([N]c2[c][c]c([c][c]2)C(C3=[C]c(c([C][C][N]3)[c])[c]O[C])=O)=O 448.199821996 CNP0234918 C26H28N2O5 69.0335:[C4H5O]+;87.0436:[C4H5O2+H]+H+;173.0795:[C10H9N2O]+;191.0914:[C11H10NO2+2H]+H+;241.1063:[C15H15NO2]+;259.1187:[C15H14NO3+2H]+H+;363.1634:[C22H23N2O3]+ UHFFFAOYSA ASONAILTUKNPBR 78.18519721811461 69.0335_359.2;87.0436_168.4;173.0795_336.7;191.0914_134.7;241.1063_110.0;259.1187_213.3;363.1634_58.4 7 10 602 602_CNP0234918 0.005396549680128048 0.4100026298240819 InChI=1S/C26H28N2O5/c1-16-12-22-24(26(30)32-16)21(15-23(29)27-10-5-11-28(2)3)25(33-22)19-7-6-18-14-20(31-4)9-8-17(18)13-19/h6-9,12-14H,5,10-11,15H2,1-4H3,(H,27,29) 1224.0;1860.0;1915.0;653.0;796.0 2 69.0335:c([c])([c])O[C];241.1063:[c]1[c]c2[c]c([c][c]c2[c]c1-[c][c][C]C(=[N])[O])O[C];259.1187:[C]([C][C]N([C])[C])N=[C][C][c]c1c([c]c([C])oc1=O)o;277.1291:[C]([C][C][N][C])N=C([C]c1c2c([c]c([C])oc2=O)o[c]1)[O];363.1634:[c]1[c]c2[c]c([c][c]c2[c]c1-c3c([C]C(=N[C][C][C]N([C])[C])[O])[c][c]o3)O[C] 448.199821996 CNP0354511 C26H28N2O5 69.0335:[C4H5O]+;241.1063:[C15H12NO2+2H]+H+;259.1187:[C14H17N2O3-2H]+;277.1291:[C14H16N2O4]+H+;363.1634:[C22H24N2O3-H]+ UHFFFAOYSA DLDSBSLEIDKNOA 75.62991260221952 69.0335_359.2;241.1063_110.0;259.1187_213.3;277.1291_123.5;363.1634_58.4 5 10 602 602_CNP0354511 0.005495276520349291 0.4070617684565313 InChI=1S/C26H28N2O5/c1-27-23-12-19(31-2)7-9-26(23)20-13-22-21(32-15-33-22)11-17(20)14-28(24(26)25(27)30)10-8-16-3-5-18(29)6-4-16/h3-7,9,11,13,19,23-24,29H,8,10,12,14-15H2,1-2H3 796.0;1877.0;1158.0;1473.0;1101.0;1256.0 2 69.0335:[C]=[C][C]O[C];173.0795:[c]1[c]c([c][c]c1[O])[C][C][N][C][c][c];191.0914:[C]1=[C][C]([C][C]2[C]1[C](C(N2[C])=O)[N])O[C];241.1063:[c]1[c]c([c][c]c1[O])[C][C][N][C]c2[c]c([c][c][c]2)[O];259.1187:c12[c]c3c([c]c1[C]4[C]([C])N([C])C([C]4[N][C]2)=O)O[C]O3;363.1634:[c]1[c]c([c][c][c]1)[C][C]N2[C]c3[c]c4c([c]c3[C]5[C]([C])N([C])C([C]52)=O)O[C]O4 448.199821996 CNP0153682 C26H28N2O5 69.0335:[C4H6O-H]+;173.0795:[C11H11NO]+;191.0914:[C10H13N2O2-2H]+;241.1063:[C15H13NO2+H]+H+;259.1187:[C14H13N2O3+H]+H+;363.1634:[C22H20N2O3+2H]+H+ UHFFFAOYSA MNZZTIOCKJEHEP 75.0874353788453 69.0335_359.2;173.0795_336.7;191.0914_134.7;241.1063_110.0;259.1187_213.3;363.1634_58.4 6 10 602 602_CNP0153682 0.005435688360313139 0.3863519989747553 InChI=1S/C27H26F2N2O2/c1-30-24-16-31(13-5-8-18-6-3-2-4-7-18)17-26(24)33-25-14-19(9-11-22(25)27(30)32)21-12-10-20(28)15-23(21)29/h2-4,6-7,9-12,14-15,24,26H,5,8,13,16-17H2,1H3 1877.0;1056.0;2089.0;1201.0;1529.0;1529.0 2 69.0335:[c]([c])O[C][C];155.0703:[C]1([C]N([C])[C][C]1[O])N([C])[C]=O;173.0795:[c]1[c]c([c][c]c1C([N][C])=O)-[c][c][c];191.0914:[c]1[c][c][c]c2c1C(N([C])[C][C]([C])O2)=O;241.1063:[c]1[c]c([c]c2c1C(N([C])[C]3[C][N][C][C]3O2)=O)-[c][c];363.1634:[c]1[c][c][c]c([c]1)[C][C][C]N2[C][C]3[C]([C]2)Oc4[c]c([c][c]c4C([N]3)=O)-[c][c]F 448.1962345120001 CNP0016593 C27H26F2N2O2 69.0335:[C4H4O]+H+;155.0703:[C7H11N2O2]+;173.0795:[C11H8NO+2H]+H+;191.0914:[C11H10NO2+2H]+H+;241.1063:[C14H13N2O2]+;363.1634:[C22H20FN2O2]+ UHFFFAOYSA LFKGBTVACKTLCC 71.26726950188284 69.0335_359.2;155.0703_999.0;173.0795_336.7;191.0914_134.7;241.1063_110.0;363.1634_58.4 6 10 602 602_CNP0016593 0.005244278641451888 0.3765974129551591 InChI=1S/C26H28N2O5/c1-31-20-10-8-18(9-11-20)21(22-14-24-25(16-23(22)29)33-17-32-24)15-26(30)28-13-5-12-27-19-6-3-2-4-7-19/h2-4,6-11,14,16,21,27,29H,5,12-13,15,17H2,1H3,(H,28,30) 1224.0;696.0;1572.0;908.0;1584.0 2 69.0335:c([c])([c])O[C];191.0914:[c]1[c]c([c][c]c1O[C])[C][C]C(=N[C])[O];259.1187:[c]1[c]c([c][c]c1O[C])[C]([C]C(=N[C][C])[O])[c]c([c])[O];277.1291:[c]1[c][c][c]c([c]1)[N][C][C][C]N=C([C][C]c2[c][c][c][c][c]2)[O];363.1634:[c]1[c][c][c]c([c]1)[N][C][C][C]N=C([C][C](c2[c][c]c([c][c]2)[O])c([c])c([c])[O])[O] 448.1998219959999 CNP0414303 C26H28N2O5 69.0335:[C4H5O]+;191.0914:[C11H13NO2]+;259.1187:[C15H17NO3]+;277.1291:[C18H19N2O-2H]+;363.1634:[C22H23N2O3]+ UHFFFAOYSA ZXFXMJZMSIACAO 69.46791887710896 69.0335_359.2;191.0914_134.7;259.1187_213.3;277.1291_123.5;363.1634_58.4 5 10 602 602_CNP0414303 0.005223012244685204 0.3738998824285749 InChI=1S/C27H28O6/c1-26(11-7-10-17-8-3-2-4-9-17)22(29)14-18-20(33-26)16-21-24(25(18)30)19(28)15-23(32-21)27(31)12-5-6-13-27/h2-4,7-10,15-16,22,29-31H,5-6,11-14H2,1H3 1244.0;1056.0;708.0;808.0;1068.0;2184.0 2 69.0335:[C]([C])[C]([C])[O];87.0436:C([C])([C])([C][O])[O];155.0703:[C]1[C][C]C([C]1)(c([c]c=O)o)[O];156.0725:[C]1[C][C]C([C]1)(c([c]c=O)o)[O];277.1291:[c]1[c][c][c]c([c]1)[C]=[C][C]C2([C])[C][C]c3c([c][c][c]c3[O])O2;363.1634:[c]([c])[c]c([c][c])[C]=[C][C][C]([C])O[c][c]c1[c]c([c]c(C2([C][C][C][C]2)[O])o1)=O 448.1885886159999 CNP0242763 C27H28O6 69.0335:[C4H7O-2H]+;87.0436:[C4H7O2]+;155.0703:[C8H10O3]+H+;156.0725:[C8H10O3+H]+H+;277.1291:[C19H16O2]+H+;363.1634:[C23H23O4]+ UHFFFAOYSA ZQCDFJLKUDLUQS 68.97032695177201 69.0335_359.2;87.0436_168.4;155.0703_999.0;156.0725_64.0;277.1291_123.5;363.1634_58.4 6 10 602 602_CNP0242763 0.0054609407215029 0.3714573597108572 InChI=1S/C27H28O6/c1-29-19-12-10-18(11-13-19)26-21(17-8-6-5-7-9-17)16-24(28)27(26,32-4)25-22(31-3)14-20(30-2)15-23(25)33-26/h5-15,21,24,28H,16H2,1-4H3 1224.0;1656.0;1920.0;1920.0;1768.0;1168.0;1684.0 2 69.0335:c([c])([c])O[C];87.0436:[C]([C])([C]O[C])[O];155.0703:c([c])([c][C]([C]([C])[O])O[C])O[C];156.0725:c([c])([c][C]([C]([C])[O])O[C])O[C];241.1063:c1([c]c(c(c([c]1)[O])[C]([C]([C])[O])O[C])O[C])O[C];277.1291:[c]1[c][c][c]c([c]1)[C]2[C][C][C]([C]2c3[c][c]c([c][c]3)O[C])O[C];363.1634:[c]1[c][c][c]c([c]1)[C]2[C][C]C3(c4c([c]c([c]c4OC23c([c])[c])O[C])O[C])O[C] 448.188588616 CNP0394102 C27H28O6 69.0335:[C4H5O]+;87.0436:[C4H7O2]+;155.0703:[C8H11O3]+;156.0725:[C8H11O3]+H+;241.1063:[C12H15O5+H]+H+;277.1291:[C19H18O2-H]+;363.1634:[C23H21O4+H]+H+ UHFFFAOYSA OLHDAACFTXKKEU 68.51977428153867 69.0335_359.2;87.0436_168.4;155.0703_999.0;156.0725_64.0;241.1063_110.0;277.1291_123.5;363.1634_58.4 7 10 602 602_CNP0394102 0.005155359884155998 0.3660430870412051 InChI=1S/C20H32O11/c1-19(2)8-3-9(19)12(22)10(4-8)30-17-15(25)14(24)13(23)11(31-17)5-28-18-16(26)20(27,6-21)7-29-18/h8-11,13-18,21,23-27H,3-7H2,1-2H3 1392.0;1068.0;1156.0;808.0;1156.0;1604.0 2 69.0335:[C][C][C][C]=O;87.0436:[C]([C])[C]([C][O])[O];191.0914:[C]([C])O[C]1[C]([C]([C]([C]([C])O1)[O])[O])[O];241.1063:[C]12[C][C](C([C]([C]1)O[C]([C]([C][O])[O])[O])=O)C2([C])[C];259.1187:[C]12[C][C](C([C]([C]1)O[C]([C]([C]([C][O])[O])[O])[O])=O)[C]2[C];363.1634:[C]1[C][C](C([C]C1([C])[C])=O)O[C]2[C]([C]([C]([C]([C]O[C]([C][O])[O])O2)[O])[O])[O] 448.19446184399993 CNP0128465 C20H32O11 69.0335:[C4H4O]+H+;87.0436:[C4H7O2]+;191.0914:[C8H13O5+H]+H+;241.1063:[C12H18O5-H]+;259.1187:[C12H17O6+H]+H+;363.1634:[C16H24O9+2H]+H+ UHFFFAOYSA BQQMOZXIWVDDME 67.52104661731353 69.0335_359.2;87.0436_168.4;191.0914_134.7;241.1063_110.0;259.1187_213.3;363.1634_58.4 6 10 602 602_CNP0128465 0.0050064820023700525 0.3402903914173618 InChI=1S/C27H28O6/c1-4-14-9-16-10-17(28)6-7-18(16)26-24(32-3)13-22-19(25(14)26)12-21(30)27(33-22)15-5-8-20(29)23(11-15)31-2/h5-8,10-11,13-14,21,27-30H,4,9,12H2,1-3H3 1224.0;1324.0;1672.0;1772.0;1068.0;1224.0 2 69.0335:[c][c]c([c])[O];87.0436:c([c])([c]O[C])[O];155.0703:[c]1[C][C]([C]Oc1[c][c]O[C])[O];156.0725:[c]1[C][C]([C]Oc1[c][c]O[C])[O];277.1291:[C]([C])[C]1[C]c2[c][c][c][c]c2-c3c([c][c]c([C][C][O])c13)O[C];363.1634:[C]([C])[C]1[C]c2[c]c([c][c]c2-c3c([c]c4c([C][C]([C](c([c])[c])O4)[O])c13)O[C])[O] 448.1885886159999 CNP0264670 C27H28O6 69.0335:[C4H4O]+H+;87.0436:[C4H5O2+H]+H+;155.0703:[C8H9O3+H]+H+;156.0725:[C8H9O3+2H]+H+;277.1291:[C19H17O2]+;363.1634:[C23H23O4]+ UHFFFAOYSA ZOKGSPTXCVIQHH 62.77065240608977 69.0335_359.2;87.0436_168.4;155.0703_999.0;156.0725_64.0;277.1291_123.5;363.1634_58.4 6 10 602 602_CNP0264670 0.005107298565416354 0.3358795118714204 InChI=1S/C26H28N2O5/c1-14-13-32-22-9-23-19(7-18(14)22)15(2)20(26(31)33-23)8-25(30)27-10-16-6-17(12-27)21-4-3-5-24(29)28(21)11-16/h7,9,13,16-17,21H,3-6,8,10-12H2,1-2H3 753.0;1244.0;1868.0;1668.0;1373.0 2 69.0335:[C][C][C][C]=O;191.0914:[C]12[C][C]([C]N([C]1)C([C])=O)[C]N([C]2)[C]=O;259.1187:[C]12[C][C]([C]N([C]1)C([C][c]c=O)=O)[C]([C])N([C]2)C([C])=O;277.1291:[C]12[C][C]([C]N([C]1)C([C][c]c(=O)o)=O)[C]([C])N([C]2)C([C])=O;363.1634:c1([C])[c]oc2[c][c]c([c]c12)c([C])c([C]C(N3[C][C]4[C][C]([C]3)[C][N][C]4)=O)c=O 448.199821996 CNP0358130 C26H28N2O5 69.0335:[C4H6O-H]+;191.0914:[C10H13N2O2-2H]+;259.1187:[C14H17N2O3-2H]+;277.1291:[C14H17N2O4]+;363.1634:[C22H22N2O3]+H+ UHFFFAOYSA CRWBKSFEXIYZNQ 61.95701266260424 69.0335_359.2;191.0914_134.7;259.1187_213.3;277.1291_123.5;363.1634_58.4 5 10 602 602_CNP0358130 0.005365394443814184 0.2955762152439799 InChI=1S/C27H28O6/c1-5-27(2,3)21-12-19(23(30)13-24(21)31)26-18-8-6-15(28)10-25(18)33-14-20(26)17-9-7-16(32-4)11-22(17)29/h5-13,20,26,28-31H,1,14H2,2-4H3 1224.0;1324.0;2032.0;2132.0;2648.0;1224.0 2 69.0335:c([c])([c])O[C];87.0436:[c]([c][c][O])O[C];155.0703:[c]([c]c(c([c])[C][C][O])[O])O[C];156.0725:[c]([c]c(c([c])[C][C][O])[O])O[C];277.1291:[C](=[C])C([C])([C])[c][c][c][C]1c2[c][c]c([c]c2O[C][C]1[c][c])[O];363.1634:[C](=[C])C([C])([C])c1[c]c(c([c]c1[O])[O])[C]2c3[c][c]c([c]c3O[C][C]2[c][c][c])[O] 448.188588616 CNP0426267 C27H28O6 69.0335:[C4H5O]+;87.0436:[C4H5O2+H]+H+;155.0703:[C8H9O3+H]+H+;156.0725:[C8H9O3+2H]+H+;277.1291:[C19H19O2-2H]+;363.1634:[C23H23O4]+ UHFFFAOYSA VHXUYQLQLXQKKP 54.52258522290097 69.0335_359.2;87.0436_168.4;155.0703_999.0;156.0725_64.0;277.1291_123.5;363.1634_58.4 6 10 602 602_CNP0426267 0.00481244468161647 0.2556665287954289 InChI=1S/C27H28O6/c1-7-30-26(29)24-19-13-18(8-9-20(19)33-25(24)27(4,5)6)31-14-17-12-22(28)32-21-11-15(2)10-16(3)23(17)21/h8-13H,7,14H2,1-6H3 1168.0;1324.0;1703.0;1703.0;896.0 2 69.0335:[c]([c]c=O)[C];87.0436:[C]([C])OC([c])=O;155.0703:c([c]C(=O)O[C])(C([C])([C])[C])o;156.0725:c([c]C(=O)O[C])(C([C])([C])[C])o;363.1634:[c]1[c]c([c]c2c1oc([c]2)C([C])([C])[C])O[C]c3[c]c(=O)oc4[c][c][c]c([C])c34 448.188588616 CNP0312285 C27H28O6 69.0335:[C4H3O+H]+H+;87.0436:[C4H5O2+H]+H+;155.0703:[C8H11O3]+;156.0725:[C8H11O3]+H+;363.1634:[C23H20O4+2H]+H+ UHFFFAOYSA DVFXYQINIACRAI 47.1607639112158 69.0335_359.2;87.0436_168.4;155.0703_999.0;156.0725_64.0;363.1634_58.4 5 10 602 602_CNP0312285 0.004895124079773628 0.2463020838698559 InChI=1S/C27H28O6/c1-4-5-6-7-8-11-20(29)24-25-18-15-32-21(23-16(2)10-9-12-19(23)28)13-17(18)14-22(30)27(25,3)33-26(24)31/h9-10,12-15,28H,4-8,11H2,1-3H3 796.0;1320.0;1420.0;1156.0 2 69.0335:[C]([C])[C][C]=O;155.0703:[C]([C])[C][C][C]C([C]C(=O)[O])=O;156.0725:[C]([C])[C][C][C]C([C]C(=O)[O])=O;363.1634:[C]([C])[C][C]C([C]=C1C2=[C]OC(=[C]C2=[C]C([C]1[C])=O)c3c([C])[c][c][c]c3[O])=O 448.188588616 CNP0072452 C27H28O6 69.0335:[C4H6O-H]+;155.0703:[C8H10O3]+H+;156.0725:[C8H10O3+H]+H+;363.1634:[C23H21O4+H]+H+ UHFFFAOYSA PLQYMOBYQVRZFP 45.433379500063936 69.0335_359.2;155.0703_999.0;156.0725_64.0;363.1634_58.4 4 10 602 602_CNP0072452 0.0046781288255539075 0.222375860032593 InChI=1S/C27H28O6/c1-15-11-21(28)23(30)13-26-19(15)9-8-18(32-26)6-4-5-7-25-17(3)10-20-16(2)12-22(29)24(31)14-27(20)33-25/h4-7,11-14,17-18,25H,8-10H2,1-3H3,(H,28,30)(H,29,31) 696.0;1604.0;1044.0 2 69.0335:[c]([C])[c]c=O;155.0703:[C]([C])[C][c]c([c]c(c=O)[O])[O];363.1634:[C]([C]=[C][C]1[C][C]c([c][c])[c]O1)=[C][C]2[C]([C])[C]c3c([C])[c]c(c([c]c3O2)[O])=O 448.188588616 CNP0332980 C27H28O6 69.0335:[C4H4O]+H+;155.0703:[C8H8O3+2H]+H+;363.1634:[C23H23O4]+ UHFFFAOYSA HIFINEVHSHYJHR 41.01989996094551 69.0335_359.2;155.0703_999.0;363.1634_58.4 3 10 602 602_CNP0332980 0.004593536523484884 0.2201741105075617 InChI=1S/C27H28O6/c1-15(2)11-12-19-24-18(13-14-27(4,5)33-24)21(29)20-22(30)26(31-16(3)28)23(32-25(19)20)17-9-7-6-8-10-17/h6-11,13-14,23,26,29H,12H2,1-5H3 1056.0;1156.0;2132.0;1056.0 2 69.0335:[C](=[C])[C]([C])[O];87.0436:C([C])(=O)O[C][C];155.0703:[c]([c])c([c])[C]([C]OC([C])=O)[O];363.1634:[c]1[c][c][c]c([c]1)[C]2[C]C(c3c([c]c(c([C][C]=C([C])[C])c3O2)O[C]([C])[C])[O])=O 448.188588616 CNP0080529 C27H28O6 69.0335:[C4H5O]+;87.0436:[C4H5O2+H]+H+;155.0703:[C8H8O3+2H]+H+;363.1634:[C23H23O4]+ UHFFFAOYSA ODHBZKZVTFSCIW 40.61376079978562 69.0335_359.2;87.0436_168.4;155.0703_999.0;363.1634_58.4 4 10 602 602_CNP0080529 0.004622072329445251 0.2153676783801765 InChI=1S/C22H32N4O2S2/c1-25-21(13-20(24-25)16-6-3-2-4-7-16)19-15-26-10-9-17(19)12-18(26)14-23-30(27,28)22-8-5-11-29-22/h5,8,11,13,16-19,23H,2-4,6-7,9-10,12,14-15H2,1H3 1068.0;1533.0;1597.0 2 191.0914:[C]1[C][C][C][C]([C][N][S](=O)=O)N1[C];241.1063:[c]([c])[c]S([N][C][C]1[C][C]2[C][C]N1[C][C]2)(=O)=O;259.1187:[C]1[C][C]2[C][C]([C][N][S](=O)=O)N1[C][C]2[c]n([C])[n] 448.196668264 CNP0246962 C22H32N4O2S2 191.0914:[C7H13N2O2S+H]+H+;241.1063:[C11H16N2O2S]+H+;259.1187:[C10H17N4O2S+H]+H+ UHFFFAOYSA AUNCKGWTTVKPPZ 39.7271566287865 191.0914_134.7;241.1063_110.0;259.1187_213.3 3 10 602 602_CNP0246962 0.004497365137498828 0.2062514500916387 InChI=1S/C27H28O6/c1-26(2)10-9-16-13-17(6-8-20(16)33-26)23-24(28)21(32-25(23)29)12-15-5-7-19-18(11-15)14-22(31-19)27(3,4)30/h5-8,11-13,22,28,30H,9-10,14H2,1-4H3 1168.0;808.0;2032.0;1156.0 2 69.0335:[C]([C])([C])[C][O];87.0436:C([C])([C])([C][O])[O];277.1291:[c][c]c([c])[C]=[C]C(=[C]c1[c][c]c2c([C][C]C([C])([C])O2)[c]1)[O];363.1634:[c]1[c]c([c]c2[C][C]Oc12)[C]=C(C(=[C]c3[c][c]c4c([C][C]C([C])([C])O4)[c]3)[O])[O] 448.188588616 CNP0072797 C27H28O6 69.0335:[C4H6O-H]+;87.0436:[C4H8O2-H]+;277.1291:[C19H18O2-H]+;363.1634:[C23H21O4+H]+H+ UHFFFAOYSA QKFPWZKTZYTQIO 38.04555875947572 69.0335_359.2;87.0436_168.4;277.1291_123.5;363.1634_58.4 4 10 602 602_CNP0072797 0.004526597233443077 0.203400342465571 InChI=1S/C27H28O6/c1-14-23(29)22-18(28)12-21(31-25(22)16-8-10-27(4,5)33-24(14)16)17-11-15-7-9-26(2,3)32-19(15)13-20(17)30-6/h7-11,13,21,29H,12H2,1-6H3 1056.0;2132.0;2132.0;1404.0 2 69.0335:[C](=[C])[C]([C])[O];87.0436:[c]([c][C][O])O[C];155.0703:c([c])(c([c])O[C])[C]([C][C]=O)[O];363.1634:[C]=[C]c1[c]c(c([c][c]1)O[C])[C]([C])Oc2c3[C]=[C]C([C])([C])Oc3c([C])c([c]2)[O] 448.188588616 CNP0301644 C27H28O6 69.0335:[C4H5O]+;87.0436:[C4H4O2+2H]+H+;155.0703:[C8H8O3+2H]+H+;363.1634:[C23H22O4]+H+ UHFFFAOYSA KGHCSILZCRZWKU 37.51963769240466 69.0335_359.2;87.0436_168.4;155.0703_999.0;363.1634_58.4 4 10 602 602_CNP0301644 0.004522086530712316 0.2028756017503691 InChI=1S/C27H28O6/c1-15(2)7-8-17-11-16(9-10-20(17)28)18-12-24(31-5)25-19-13-22(29-3)23(30-4)14-21(19)33-27(25)26(18)32-6/h7,9-14,28H,8H2,1-6H3 1572.0;1224.0;1815.0;1224.0 2 69.0335:[c]([C])c([c])[O];87.0436:[c]([c]O[C])O[C];277.1291:[C]([C]=C([C])[C])c1[c]c([c][c][c]1)-c2[c]c([c][c]c2O[C])O[C];363.1634:[C]([C]=C([C])[C])c1[c]c([c][c]c1[O])-c2[c]c(c3c([c])c([c])oc3c2O[C])O[C] 448.1885886159999 CNP0238819 C27H28O6 69.0335:[C4H4O]+H+;87.0436:[C4H6O2]+H+;277.1291:[C19H18O2-H]+;363.1634:[C23H22O4]+H+ UHFFFAOYSA JIAZRMIMWOXXHE 37.422842960998736 69.0335_359.2;87.0436_168.4;277.1291_123.5;363.1634_58.4 4 10 602 602_CNP0238819 0.004538218095106115 0.1494558883202814 InChI=1S/C24H32O6S/c1-22-8-6-15(25)10-14(22)4-5-16-17-7-9-24(29,19(27)12-31-13-20(28)30-3)23(17,2)11-18(26)21(16)22/h10,16-17,21,29H,4-9,11-13H2,1-3H3 960.0;1068.0;820.0 2 69.0335:[C][C]C([C])=O;87.0436:C([C])([C]([C])[O])=O;363.1634:[C]1[C]C2=[C]C([C][C][C]2[C]3[C]1[C]4[C][C]C(C([C][S])=O)(C4([C])[C]C3=O)[O])=O 448.191959744 CNP0387225 C24H32O6S 69.0335:[C4H5O]+;87.0436:[C4H5O2+H]+H+;363.1634:[C20H24O4S+2H]+H+ UHFFFAOYSA AIJFMQZZYUFIQB 27.56893480512513 69.0335_359.2;87.0436_168.4;363.1634_58.4 3 10 602 602_CNP0387225 0.004161270464135389 0.1439759750362497 InChI=1S/C27H28O6/c1-16(2)8-10-27(11-9-17(3)4)25(29)23(30-5)13-19-24(28)20(14-31-26(19)27)18-6-7-21-22(12-18)33-15-32-21/h6-9,12-14H,10-11,15H2,1-5H3 1439.0;2396.0;796.0 2 69.0335:C(=[C])([C])O[C];87.0436:[c]([c])[c]O[C][O];363.1634:[c]1[c]c([c]c2c1O[C]O2)-c3[c]oc([c]c3=O)[C]([C][C]=C([C])[C])[C][C]=C([C])[C] 448.188588616 CNP0420055 C27H28O6 69.0335:[C4H4O]+H+;87.0436:[C4H4O2+2H]+H+;363.1634:[C23H24O4-H]+ UHFFFAOYSA JKFYHNPGNCGTJT 26.55809894068961 69.0335_359.2;87.0436_168.4;363.1634_58.4 3 10 602 602_CNP0420055 0.00436626230192654 0.1212670105560637 InChI=1S/C27H28O6/c1-16(2)10-12-31-20-8-7-17(13-22(20)29-5)19-15-32-23-14-21-18(9-11-27(3,4)33-21)26(30-6)24(23)25(19)28/h7-11,13-15H,12H2,1-6H3 808.0;1672.0;1404.0 2 69.0335:[C]([C]=[C][C])[O];87.0436:[c]([c]O[C])O[C];363.1634:[c]1[c]c([c]c(c1O[C][C]=C([C])[C])O[C])-[c][c]oc2[c][c]c([C]=[C])c([c]2)O[C] 448.188588616 CNP0296865 C27H28O6 69.0335:[C4H6O-H]+;87.0436:[C4H5O2+H]+H+;363.1634:[C23H22O4]+H+ UHFFFAOYSA FDPHNMKJMRWIBY 22.36915751936194 69.0335_359.2;87.0436_168.4;363.1634_58.4 3 10 602 602_CNP0296865 0.004279134306371478 0.1175268823274091 InChI=1S/C27H28O6/c1-17(2)6-5-7-18(3)10-11-30-26-14-23-20(13-24(26)29-4)27(28)21(15-31-23)19-8-9-22-25(12-19)33-16-32-22/h6,8-10,12-15H,5,7,11,16H2,1-4H3 808.0;1672.0;1532.0 2 69.0335:[C]([C]=[C][C])[O];87.0436:[c]([c]O[C])O[C];363.1634:[C][C][C]C([C])=[C][C]Oc1[c]c2c([c]c1O[C])c(c([c]o2)-c3[c][c][c][c][c]3)=O 448.188588616 CNP0220996 C27H28O6 69.0335:[C4H6O-H]+;87.0436:[C4H5O2+H]+H+;363.1634:[C23H20O4+2H]+H+ UHFFFAOYSA WPDSXVIVCFVKRQ 21.67924591763487 69.0335_359.2;87.0436_168.4;363.1634_58.4 3 10 602 602_CNP0220996 0.004189530520188672 0.1104772771758932 InChI=1S/C27H28O6/c1-15(2)7-12-18-23-19(13-14-27(3,4)33-23)25-21(24(18)31-6)22(28)20(26(29)32-25)16-8-10-17(30-5)11-9-16/h7-11,13-14,28H,12H2,1-6H3 1056.0;1320.0 2 69.0335:[C](=[C])[C]([C])[O];363.1634:[c]1[c]c([c][c]c1O[C])-[c]c(c2c(c([C][C])c3c([C]=[C]C([C])([C])O3)[c]2)O[C])[O] 448.188588616 CNP0224886 C27H28O6 69.0335:[C4H5O]+;363.1634:[C23H22O4]+H+ UHFFFAOYSA FBYUSRDOVZUEHE 20.378861523227293 69.0335_359.2;363.1634_58.4 2 10 602 602_CNP0224886 0.00436275927838814 0.1104772771758932 InChI=1S/C27H28O6/c1-15(2)7-12-18-23-19(13-14-27(3,4)33-23)24(31-6)21-22(28)20(26(29)32-25(18)21)16-8-10-17(30-5)11-9-16/h7-11,13-14,28H,12H2,1-6H3 1056.0;1320.0 2 69.0335:[C](=[C])[C]([C])[O];363.1634:[c]1[c]c([c][c]c1O[C])-[c]c(c2c(c3[C]=[C]C([C])([C])Oc3c([C][C])[c]2)O[C])[O] 448.188588616 CNP0392893 C27H28O6 69.0335:[C4H5O]+;363.1634:[C23H22O4]+H+ UHFFFAOYSA CCYKXDPVYWRNMH 20.378861523227293 69.0335_359.2;363.1634_58.4 2 10 602 602_CNP0392893 0.004382948413159807 0.1093591210013451 InChI=1S/C27H28O6/c28-8-2-3-15-6-7-27(13-15)14-17(9-16-10-22(30)23(31)12-20(16)27)19-11-24(32)26(33)25-18(19)4-1-5-21(25)29/h1,4-5,9-12,15,28-33H,2-3,6-8,13-14H2 1224.0;1324.0 2 69.0335:[c][c][c][c][O];363.1634:[C]([C][C][O])[C]1[C][C]C2([C]1)[C]C(=[C][c][c]2)c3[c]c(c(c4c3[c][c][c]c4[O])[O])[O] 448.188588616 CNP0099162 C27H28O6 69.0335:[C4H4O]+H+;363.1634:[C23H24O4-H]+ UHFFFAOYSA LOMAVZWOPVEFOI 20.17260417850492 69.0335_359.2;363.1634_58.4 2 10 602 602_CNP0099162 0.004121223013964907 0.1093305324852473 InChI=1S/C27H28O6/c1-15(2)5-7-17-11-16(6-8-20(17)28)12-23-25(30)24(26(31)32-23)19-13-18-9-10-27(3,4)33-22(18)14-21(19)29/h5-6,8,11-14,28-30H,7,9-10H2,1-4H3 1256.0;1320.0 2 69.0335:[C]([C])[C]([C])[O];363.1634:[C]([C])c1[c]c([c][c]c1[O])[C]=[C]C(=[C]c2[c]c3[C][C]C([C])([C])Oc3[c]c2[O])[O] 448.188588616 CNP0211279 C27H28O6 69.0335:[C4H7O-2H]+;363.1634:[C23H22O4]+H+ UHFFFAOYSA WYDYFAZFMGEORI 20.167330683125567 69.0335_359.2;363.1634_58.4 2 10 602 602_CNP0211279 0.004171852195782953 0.1093305324852473 InChI=1S/C27H28O6/c1-15(2)5-7-17-13-19(21(29)14-20(17)28)24-25(30)23(32-26(24)31)12-16-6-8-22-18(11-16)9-10-27(3,4)33-22/h5-6,8,11-14,28-30H,7,9-10H2,1-4H3 1256.0;1320.0 2 69.0335:[C]([C])[C]([C])[O];363.1634:[C]([C])c1[c]c(c([c]c1[O])[O])[C]=C([C]=[C]c2[c][c]c3c([C][C]C([C])([C])O3)[c]2)[O] 448.188588616 CNP0279699 C27H28O6 69.0335:[C4H7O-2H]+;363.1634:[C23H22O4]+H+ UHFFFAOYSA WUYHTTLNJRCPHA 20.167330683125567 69.0335_359.2;363.1634_58.4 2 10 602 602_CNP0279699 0.004167007022869994 0.1093305324852473 InChI=1S/C27H28O6/c1-15(2)5-6-16-11-18(7-8-20(16)28)24-25(30)23(32-26(24)31)13-19-12-17-9-10-27(3,4)33-22(17)14-21(19)29/h5,7-8,11-14,28-30H,6,9-10H2,1-4H3 1256.0;1320.0 2 69.0335:[C]([C])[C]([C])[O];363.1634:[C]([C])c1[c]c([c][c]c1[O])[C]=C([C]=[C]c2[c]c3[C][C]C([C])([C])Oc3[c]c2[O])[O] 448.188588616 CNP0362530 C27H28O6 69.0335:[C4H7O-2H]+;363.1634:[C23H22O4]+H+ UHFFFAOYSA LQXOQQDQMGUPAV 20.167330683125567 69.0335_359.2;363.1634_58.4 2 10 602 602_CNP0362530 0.004170444355429995 0.1079789625995411 InChI=1S/C27H28O6/c1-15(2)5-8-18-11-17(7-10-21(18)28)12-24-26(31)25(27(32)33-24)20-13-19(9-6-16(3)4)22(29)14-23(20)30/h5-7,10-14,28-31H,8-9H2,1-4H3 1572.0;1320.0 2 69.0335:[c]([C])c([c])[O];363.1634:[C]([C])c1[c]c([c][c]c1[O])[C]=[C]C(=[C]c2[c]c([C][C]=C([C])[C])c([c]c2[O])[O])[O] 448.188588616 CNP0210050 C27H28O6 69.0335:[C4H4O]+H+;363.1634:[C23H22O4]+H+ UHFFFAOYSA IAHWCROWFXOMDG 19.918017374146032 69.0335_359.2;363.1634_58.4 2 10 602 602_CNP0210050 0.004084877164515727 0.1003354129058789 InChI=1S/C27H28O6/c1-26(2)9-7-15-11-17(5-6-20(15)32-26)23-24(29)22(31-25(23)30)13-18-12-16-8-10-27(3,4)33-21(16)14-19(18)28/h5-6,11-14,28-29H,7-10H2,1-4H3 1256.0;1628.0 2 69.0335:[C]([C])[C]([C])[O];363.1634:[c]1[c]c([c]c([C])[c]1)C2=C(C(=[C]c3[c]c([C][C][C]([C])[C])[c][c]c3[O])OC2=O)[O] 448.188588616 CNP0219777 C27H28O6 69.0335:[C4H7O-2H]+;363.1634:[C23H20O4+2H]+H+ UHFFFAOYSA XLEVGQVQFXMEHD 18.508072770740856 69.0335_359.2;363.1634_58.4 2 10 602 602_CNP0219777 0.004134342127786709 0.1003354129058789 InChI=1S/C27H28O6/c1-26(2)9-7-16-11-15(5-6-20(16)32-26)12-22-24(29)23(25(30)31-22)18-13-17-8-10-27(3,4)33-21(17)14-19(18)28/h5-6,11-14,28-29H,7-10H2,1-4H3 1256.0;1628.0 2 69.0335:[C]([C])[C]([C])[O];363.1634:[c]1[c]c([c]c([C])[c]1)[C]=C2C(=C(c3[c]c([C][C][C]([C])[C])[c][c]c3[O])C(=O)O2)[O] 448.188588616 CNP0227391 C27H28O6 69.0335:[C4H7O-2H]+;363.1634:[C23H20O4+2H]+H+ UHFFFAOYSA PPQIIAINYLLWMA 18.508072770740856 69.0335_359.2;363.1634_58.4 2 10 602 602_CNP0227391 0.004135548574243893 1.0 InChI=1S/C18H26O6/c1-3-4-5-6-7-8-13-11-14(19)16(21)18(24,15(13)20)10-9-12(2)17(22)23/h7-9,11,15-16,20-21,24H,3-6,10H2,1-2H3,(H,22,23) 796.0;696.0;1144.0;1244.0;1144.0;1244.0;348.0;1244.0;796.0;1408.0;796.0;1044.0;348.0;696.0;696.0;348.0;1256.0;696.0;1156.0;1044.0;1160.0;796.0;1256.0;1244.0;1044.0;796.0 2 81.0698:[C]([C])[C][C][C]=[C];91.0538:[C]([C])[C][C]=[C][C]=[C];95.0866:[C]([C])[C][C]=[C][C]=[C];97.1014:[C]([C])[C][C][C][C]=[C];105.0692:[C]([C])[C][C][C]=[C][C]=[C];121.1001:[C]([C])[C][C][C][C]=[C][C]=[C];123.0804:[C]([C])[C][C]=[C]C(=[C])[C][O];123.1159:[C]([C])[C][C][C][C]=[C][C]=[C];135.1152:[C]([C])[C][C][C][C]=[C]C(=[C])[C];143.068:[C]([C]=[C][C])C([C][O])([C][O])[O];153.0177:C1([C])=[C]C([C]([C]([C]1[O])[O])[O])=O;155.0352:[C]1=[C]C([C](C([C])([C]1[O])[O])[O])=O;165.0238:[C]([C]=C([C])C(=O)[O])[C]([C][C]=O)[O];169.0147:[C]([C]=[C]C(=O)[O])[C]([C]([C]=O)[O])[O];171.0297:[C]([C]=[C]C(=O)[O])[C]([C]([C]=O)[O])[O];181.0491:[C]([C])=[C]C1=[C]C([C]([C]([C]1[O])[O])[O])=O;195.0653:[C]([C]=[C][C])C1([C]([C]=[C]C([C]1[O])=O)[O])[O];197.116:[C]([C])[C][C][C]=[C]C(=[C]C([C][O])=O)[C][O];199.0262:[C]([C]=[C]C(=O)[O])C([C][O])([C]([C]=O)[O])[O];209.0809:[C]([C])[C][C]=[C]C1=[C]C([C]([C]([C]1[O])[O])[O])=O;213.0422:[C]([C]=[C]C(=O)[O])C([C][O])([C](C([C])=O)[O])[O];241.0753:[C]([C]=C([C])C(=O)[O])C1([C]([C]=[C]C([C]1[O])=O)[O])[O];253.0712:[C](=[C])C1=[C]C([C](C([C][C]=[C]C(=O)[O])([C]1[O])[O])[O])=O;267.089:[C](=[C])C1=[C]C([C](C([C][C]=C([C])C(=O)[O])([C]1[O])[O])[O])=O;295.1943:[C]([C])[C][C][C][C]=[C]C(=[C])[C]C([C][C]=C([C])C(=O)[O])([C][O])[O];311.1867:[C]([C])[C][C][C][C]=[C]C(=[C])[C](C([C][C]=C([C])C(=O)[O])([C][O])[O])[O] 338.172938552 CNP0072426 C18H26O6 81.0698:[C6H10-H]+;91.0538:[C7H9-2H]+;95.0866:[C7H9+H]+H+;97.1014:[C7H13]+;105.0692:[C8H11-2H]+;121.1001:[C9H14-H]+;123.0804:[C8H11O]+;123.1159:[C9H14]+H+;135.1152:[C10H13+H]+H+;143.068:[C7H10O3]+H+;153.0177:[C7H7O4-2H]+;155.0352:[C7H8O4-H]+;165.0238:[C8H7O4-2H]+;169.0147:[C7H7O5-2H]+;171.0297:[C7H7O5]+;181.0491:[C9H10O4-H]+;195.0653:[C10H11O4]+;197.116:[C11H15O3+H]+H+;199.0262:[C8H9O6-2H]+;209.0809:[C11H14O4-H]+;213.0422:[C9H10O6-H]+;241.0753:[C11H13O6]+;253.0712:[C12H12O6]+H+;267.089:[C13H15O6]+;295.1943:[C17H24O4+2H]+H+;311.1867:[C17H26O5]+H+ UHFFFAOYSA KUKDHFMUSAZTFT 502.33346193152016 81.0698_185.5;91.0538_261.6;95.0866_285.4;97.1014_123.7;105.0692_107.0;121.1001_159.4;123.0804_107.0;123.1159_111.8;135.1152_99.9;143.068_133.2;153.0177_154.6;155.0352_133.2;165.0238_104.7;169.0147_261.6;171.0297_116.6;181.0491_152.2;195.0653_130.8;197.116_123.7;199.0262_404.4;209.0809_123.7;213.0422_261.6;241.0753_128.4;253.0712_123.7;267.089_197.4;295.1943_183.2;311.1867_159.4 26 91 1472 1472_CNP0072426 1.0 0.991481550976133 InChI=1S/C18H26O6/c1-4-5-6-7-8-9-13-10-12-11-14(19)24-15(12)17(2,21)18(13,22)16(20)23-3/h10-11,15,21-22H,4-9H2,1-3H3 1044.0;696.0;1044.0;1244.0;1044.0;1044.0;1144.0;960.0;908.0;1044.0;696.0;796.0;448.0;796.0;348.0;348.0;708.0;708.0;1756.0;1144.0;696.0 2 81.0698:[C]([C])[C][C][C]=[C];95.0866:[C]([C])[C][C][C][C]=[C];97.1014:[C]([C])[C][C][C][C]=[C];112.1202:[C]([C])[C][C][C][C][C][C];123.1159:[C]([C])[C][C][C][C][C][C]=[C];135.1152:[C]([C])[C][C][C][C][C][C]=[C][C];143.068:[C]([C])C(=[C])[C](C(=O)O[C])[O];153.0177:[C]1=[C]C(=O)O[C]1C([C])([C][O])[O];155.0352:[C]1=[C]C(=O)O[C]1C([C])([C][O])[O];181.0491:C1=2[C]=[C][C](C([C])([C]1OC([C]2)=O)[O])[O];195.0653:C1=2[C]=C([C])[C](C([C])([C]1OC([C]2)=O)[O])[O];197.116:[C]([C])[C][C][C][C]C(=[C])[C](C(=O)O[C])[O];199.0262:[C]1=[C]C(=O)O[C]1[C]([C](C(=O)O[C])[O])[O];205.0158:C1=2[C]=[C]C([C]=O)(C([C])([C]1OC([C]2)=O)[O])[O];209.0809:[C]([C])C1=[C]C2=[C]C(=O)O[C]2C([C])([C]1[O])[O];213.0422:[C]1=[C]C(=O)O[C]1C([C])([C](C(=O)O[C])[O])[O];241.0753:C1=2[C]=[C]C(C(=O)O[C])(C([C])([C]1OC([C]2)=O)[O])[O];253.0712:C1=2[C]=C([C])C(C(=O)O[C])(C([C])([C]1OC([C]2)=O)[O])[O];267.089:[C]([C])C1=[C]C2=[C]C(=O)O[C]2C([C])(C1(C(=O)O[C])[O])[O];295.1943:[C]([C])[C][C][C][C][C]C1=[C]C(=[C])[C]C([C])(C1(C(=O)O[C])[O])[O];311.1867:[C]([C])[C][C][C][C][C]C1=[C]C(=[C])[C](C([C])(C1(C(=O)O[C])[O])[O])[O] 338.17293855199995 CNP0239035 C18H26O6 81.0698:[C6H9]+;95.0866:[C7H11]+;97.1014:[C7H11+H]+H+;112.1202:[C8H15]+H+;123.1159:[C9H16-H]+;135.1152:[C10H16-H]+;143.068:[C7H9O3+H]+H+;153.0177:[C7H7O4-2H]+;155.0352:[C7H7O4]+;181.0491:[C9H8O4]+H+;195.0653:[C10H10O4]+H+;197.116:[C11H17O3]+;199.0262:[C8H7O6]+;205.0158:[C10H7O5-2H]+;209.0809:[C11H12O4]+H+;213.0422:[C9H10O6-H]+;241.0753:[C11H11O6+H]+H+;253.0712:[C12H13O6]+;267.089:[C13H15O6]+;295.1943:[C17H26O4]+H+;311.1867:[C17H26O5]+H+ UHFFFAOYSA ISIUIMTUNVCMGZ 498.05435994307385 81.0698_185.5;95.0866_285.4;97.1014_123.7;112.1202_111.8;123.1159_111.8;135.1152_99.9;143.068_133.2;153.0177_154.6;155.0352_133.2;181.0491_152.2;195.0653_130.8;197.116_123.7;199.0262_404.4;205.0158_261.6;209.0809_123.7;213.0422_261.6;241.0753_128.4;253.0712_123.7;267.089_197.4;295.1943_183.2;311.1867_159.4 21 91 1472 1472_CNP0239035 0.006901456008764227 0.9248773110334586 InChI=1S/C16H26N4O2S/c1-11-10-23-16(17-11)18-15(22)12-6-5-7-13(19(2)3)9-20(4)14(21)8-12/h10,12-13H,5-9H2,1-4H3,(H,17,18,22) 1213.0;1591.0;796.0;1734.0;610.0;796.0;1213.0;696.0;753.0;796.0;696.0;908.0;1213.0;753.0;1156.0;1244.0;1244.0;653.0;1156.0;1213.0;796.0;796.0;1156.0 2 56.9643:[n][c]s;84.96:N(=[C][O])[c]s;112.1202:[C][C][C][C]([C])N([C])[C];120.9796:c1([C])[c]sc(n1)N=[C];134.9935:c1([C])[c]sc(n1)N=[C][C];149.0107:c1([C])[c]sc(n1)N=[C][C][C];153.0177:c1([C])[c]sc(n1)N=C([C])[O];155.0352:c1([C])[c]sc(n1)N=C([C])[O];163.026:c1([C])[c]sc(n1)N=[C][C]([C])[C];165.0017:[c]1[c]sc(n1)N=C([C]([C])[C])[O];165.0238:[c]1[c]sc(n1)N=C([C]([C])[C])[O];174.9895:c1([C])[c]sc(n1)N=[C][C][C][C]=O;181.0311:c1([C])[c]sc(n1)N=C([C]([C])[C])[O];181.0491:c1([C])[c]sc(n1)N=C([C]([C])[C])[O];189.0049:c1([C])[c]sc(n1)N=[C][C]([C])[C][C]=O;195.0653:[C]([C])[C]([C])C(=Nc1nc([C])[c]s1)[O];197.116:[C]1[C][C][C][C]N([C])C([C][C]1C(=[N])[O])=O;203.0202:[C]([C])[C]([C][C]=O)[C]=Nc1nc([C])[c]s1;209.0809:[C]([C][C])[C]([C])C(=Nc1nc([C])[c]s1)[O];211.0786:[C]([C][C])[C]([C])C(=Nc1nc([C])[c]s1)[O];217.0362:[C]([C][C])[C]([C][C]=O)[C]=Nc1nc([C])[c]s1;241.0753:c1([C])[c]sc(n1)N=C([C]([C])[C]C([N][C])=O)[O];311.1867:[C]([C][C][C]([C][N][C])N([C])[C])[C]([C])C(=Nc1nc([C])[c]s1)[O] 338.177647072 CNP0015119 C16H26N4O2S 56.9643:[CNS-H]+;84.96:[C2HNOS-2H]+;112.1202:[C7H15N-H]+;120.9796:[C5H3N2S-2H]+;134.9935:[C6H4N2S-H]+;149.0107:[C7H6N2S-H]+;153.0177:[C6H6N2OS-H]+;155.0352:[C6H6N2OS]+H+;163.026:[C8H8N2S-H]+;165.0017:[C7H7N2OS-2H]+;165.0238:[C7H7N2OS-2H]+;174.9895:[C8H5N2OS-2H]+;181.0311:[C8H10N2OS-H]+;181.0491:[C8H10N2OS-H]+;189.0049:[C9H7N2OS-2H]+;195.0653:[C9H12N2OS-H]+;197.116:[C10H16N2O2]+H+;203.0202:[C10H9N2OS-2H]+;209.0809:[C10H14N2OS-H]+;211.0786:[C10H14N2OS]+H+;217.0362:[C11H11N2OS-2H]+;241.0753:[C10H13N3O2S+H]+H+;311.1867:[C15H26N4OS]+H+ UHFFFAOYSA UJQRZDQAIZMORD 464.5968215133526 56.9643_123.7;84.96_152.2;112.1202_111.8;120.9796_109.4;134.9935_126.1;149.0107_570.9;153.0177_154.6;155.0352_133.2;163.026_159.4;165.0017_138.0;165.0238_104.7;174.9895_547.1;181.0311_95.1;181.0491_152.2;189.0049_880.1;195.0653_130.8;197.116_123.7;203.0202_642.2;209.0809_123.7;211.0786_109.4;217.0362_309.2;241.0753_128.4;311.1867_159.4 23 91 1472 1472_CNP0015119 0.006461176154822304 0.8724867743676635 InChI=1S/C18H26O6/c1-4-5-6-7-8-9-14-10-16(21)18(24-13(3)20)17(22)15(14)11-23-12(2)19/h6-9,14-16,18,21H,4-5,10-11H2,1-3H3 696.0;796.0;1144.0;1244.0;348.0;1244.0;448.0;1244.0;1244.0;808.0;1244.0;796.0;1044.0;696.0;960.0;796.0;960.0;1256.0;1244.0;696.0;1044.0;1044.0;1160.0;1044.0 2 81.0698:[C]([C])[C]=[C][C]=[C];91.0538:[C]([C])[C]=[C][C]=[C][C];95.0866:[C]([C])[C][C]=[C][C]=[C];97.1014:[C]([C])[C][C]=[C][C]=[C];105.0692:[C]([C])[C]=[C][C]=[C][C][C];121.1001:[C]([C])[C][C]=[C][C]=[C][C][C];123.0804:[C]([C])=[C][C]=[C][C][C][C][O];123.1159:[C]([C])[C][C]=[C][C]=[C][C][C];135.1152:[C]([C])[C][C]=[C][C]=[C][C]([C])[C];143.068:C([C])(=O)O[C][C][C][C][C][O];155.0352:C([C])(=O)O[C]([C]([C][C])[O])[C]=O;169.0147:C([C])(=O)O[C]C([C][C]O[C]=O)=O;171.0297:C([C])(=O)O[C]C([C][C]O[C]=O)=O;181.0491:C([C])(=O)O[C]1[C]([C][C]([C])[C]C1=O)[O];195.0653:[C](=[C])[C]1[C][C]([C](C([C]1)=O)OC([C])=O)[O];197.116:[C]([C])=[C][C]=[C][C][C][C]([C]OC([C])=O)[O];199.0262:C([C])(=O)O[C]([C][O])C([C][C]O[C]=O)=O;209.0809:[C](=[C])[C]1[C][C]([C](C([C]1[C])=O)OC([C])=O)[O];213.0422:C([C])(=O)O[C]([C]([C])[O])C([C][C]O[C]=O)=O;241.0753:C([C])(=O)O[C]1[C]([C][C]([C])[C]([C]O[C]=O)C1=O)[O];253.0712:[C](=[C])[C]1[C][C]([C](C([C]1[C]O[C]=O)=O)OC([C])=O)[O];267.089:[C]([C])=[C][C]1[C][C]([C](C([C]1[C]O[C]=O)=O)OC([C])=O)[O];295.1943:[C]([C])[C][C]=[C][C]=[C][C]([C][C][C]OC([C])=O)[C][C]OC([C])=O;311.1867:[C]([C])[C][C]=[C][C]=[C][C]([C][C]([C]OC([C])=O)[O])[C][C]OC([C])=O 338.172938552 CNP0113053 C18H26O6 81.0698:[C6H8]+H+;91.0538:[C7H9-2H]+;95.0866:[C7H11]+;97.1014:[C7H11+H]+H+;105.0692:[C8H11-2H]+;121.1001:[C9H14-H]+;123.0804:[C8H11O]+;123.1159:[C9H14]+H+;135.1152:[C10H15]+;143.068:[C7H11O3]+;155.0352:[C7H9O4-2H]+;169.0147:[C7H7O5-2H]+;171.0297:[C7H7O5]+;181.0491:[C9H11O4-2H]+;195.0653:[C10H12O4-H]+;197.116:[C11H15O3+H]+H+;199.0262:[C8H9O6-2H]+;209.0809:[C11H14O4-H]+;213.0422:[C9H11O6-2H]+;241.0753:[C11H13O6]+;253.0712:[C12H14O6-H]+;267.089:[C13H15O6]+;295.1943:[C17H24O4+2H]+H+;311.1867:[C17H26O5]+H+ UHFFFAOYSA RFSDHLTWOBLSFU 438.2793018575736 81.0698_185.5;91.0538_261.6;95.0866_285.4;97.1014_123.7;105.0692_107.0;121.1001_159.4;123.0804_107.0;123.1159_111.8;135.1152_99.9;143.068_133.2;155.0352_133.2;169.0147_261.6;171.0297_116.6;181.0491_152.2;195.0653_130.8;197.116_123.7;199.0262_404.4;209.0809_123.7;213.0422_261.6;241.0753_128.4;253.0712_123.7;267.089_197.4;295.1943_183.2;311.1867_159.4 24 91 1472 1472_CNP0113053 0.006565251048122852 0.8233745752170069 InChI=1S/C21H23NO3/c1-3-4-12-22(2)14-18-19(23)11-10-16-17(13-20(24)25-21(16)18)15-8-6-5-7-9-15/h5-11,13,23H,3-4,12,14H2,1-2H3/p+1 753.0;2284.0;1060.0;1529.0;1324.0;1784.0;1156.0;1529.0;796.0;908.0;1465.0;1684.0;1729.0;2144.0;610.0;708.0;1244.0;708.0;1672.0;1784.0;1672.0 2 60.0807:[C]([C])[N+][C];91.0538:[c]1[c][c][c]c([c]1)-[c];112.1202:[C]([C])[C][C][N+]([C])[C][c];123.1159:[C]([C])[C][C][N+]([C])[C][c][c];132.9948:[c]1[c][c]c([c]c1[O])oc=O;135.1152:[C]([C])[C][C][N+]([C])[C][c][c][c];159.0118:[c]1[c]c2[c][c]c(=O)oc2[c]c1[O];165.0238:[c]1[c][c][c]c([c]1)-c([c]c=O)c([c])[c];171.0111:[c]1[c]c2c([c]c(=O)oc2[c]c1[O])-[c];181.0311:[c]1[c][c][c]c([c]1)-c2[c]c(=O)oc([c]2)[c];197.116:[C]([C])[C][C][N+]([C])[C]c([c][O])[c]oc=O;199.0262:[c]1[c]c2c([c]c(=O)oc2c([C])c1[O])-[c][c];205.0158:[c]1[c][c][c]c([c]1)-c2[c]c(=O)o[c]c2[c][c][c];211.0786:[c]1[c][c][c]c([c]1)-c([c])c2[c][c]c([c]c2o)[O];213.0422:[c]([c])[c]-c1[c]c(=O)oc2c1[c][c]c(c2[C])[O];217.0362:[c]1[c][c][c]c([c]1)-c2[c]c(=O)oc3c2[c][c][c][c]3;241.0753:[c]1[c][c][c]c([c]1)-[c]c2[c][c]c(c([C])c2oc=O)[O];253.0712:[c]([c])c([c])-c1[c]c(=O)oc2c1[c][c]c(c2[C][N+][C])[O];267.089:[c]1[c][c][c]c([c]1)-c2[c]c(=O)oc3c2[c][c]c(c3[C][N+])[O];295.1943:[C]([C])[C][C][N+]([C])[C]c1c([c][c]c(c([c])-c2[c][c][c][c][c]2)[c]1)[O];311.1867:[C]([C])[C][C][N+]([C])[C]c1c([c][c]c(c([c])-c2[c][c][c][c][c]2)c1o)[O] 338.17507004809 CNP0117842 C21H24NO3+ 60.0807:[C3H8N+H]+H+;91.0538:[C7H5+H]+H+;112.1202:[C7H15N-H]+;123.1159:[C8H14N-H]+;132.9948:[C7H3O3-2H]+;135.1152:[C9H15N-2H]+;159.0118:[C9H4O3-H]+;165.0238:[C12H7O-2H]+;171.0111:[C10H4O3-H]+;181.0311:[C12H6O2-H]+;197.116:[C10H16NO3-H]+;199.0262:[C12H7O3]+;205.0158:[C14H7O2-2H]+;211.0786:[C14H9O2+H]+H+;213.0422:[C13H8O3]+H+;217.0362:[C15H7O2-2H]+;241.0753:[C15H10O3+2H]+H+;253.0712:[C15H13NO3-2H]+;267.089:[C16H12NO3]+H+;295.1943:[C20H24NO]+H+;311.1867:[C20H24NO2]+H+ UHFFFAOYSA RDOOISBDYPOMMW 413.6086008351539 60.0807_261.6;91.0538_261.6;112.1202_111.8;123.1159_111.8;132.9948_121.3;135.1152_99.9;159.0118_104.7;165.0238_104.7;171.0111_140.3;181.0311_95.1;197.116_123.7;199.0262_404.4;205.0158_261.6;211.0786_109.4;213.0422_261.6;217.0362_309.2;241.0753_128.4;253.0712_123.7;267.089_197.4;295.1943_183.2;311.1867_159.4 21 91 1472 1472_CNP0117842 0.0061711649037553525 0.7987480633114715 InChI=1S/C21H23NO3/c1-3-4-12-22(2)14-17-18(23)11-10-16-20(24)19(25-21(16)17)13-15-8-6-5-7-9-15/h5-11,13,23H,3-4,12,14H2,1-2H3/p+1 753.0;612.0;1529.0;1324.0;1784.0;1144.0;1529.0;796.0;908.0;1629.0;1684.0;1729.0;2144.0;610.0;1256.0;1256.0;696.0;1672.0;1784.0;1672.0;1160.0 2 60.0807:[C]([C])[N+][C];91.0538:[c]1[c][c][c]c([c]1)[C];112.1202:[C]([C])[C][C][N+]([C])[C][c];123.1159:[C]([C])[C][C][N+]([C])[C][c][c];132.9948:[c]1[c]c([C]=O)c([c]c1[O])[O];135.1152:[C]([C])[C][C][N+]([C])[C][c][c][c];144.9964:[c]1[c]c2C([C]Oc2[c]c1[O])=O;159.0118:[c]1[c]c2C(C(=[C])Oc2[c]c1[O])=O;165.0238:[c]1[c][c][c]c([c]1)[C]=[C]C(c([c])[c])=O;171.0111:[c]1[c]c2C(C(=[C][c])Oc2[c]c1[O])=O;181.0311:[c]1[c][c][c]c([c]1)[C]=C2C([c]c([c])O2)=O;199.0262:[c]1[c]c2C(C(=[C][c][c])Oc2c([C])c1[O])=O;205.0158:[c]1[c][c][c]c([c]1)[C]=C2C(c([c][c][c])[c]O2)=O;211.0786:[c]1[c][c][c]c([c]1)[C]=[C]Oc2[c][c][c]c([c]2)[O];213.0422:[c]([c])[c][C]=C1C(c2[c][c]c(c([C])c2O1)[O])=O;217.0362:[c]1[c][c][c]c([c]1)[C]=C2C(c3[c][c][c][c]c3O2)=O;241.0753:[c]([c])[c][C]=C1C(c2[c][c]c(c([C][N+][C])c2O1)[O])=O;253.0712:[c]([c])c([c])[C]=C1C(c2[c][c]c(c([C][N+][C])c2O1)[O])=O;267.089:[c]1[c][c][c]c([c]1)[C]=C2C(c3[c][c]c(c([C][N+])c3O2)[O])=O;295.1943:[C]([C])[C][C][N+]([C])[C]c1[c][c][c][c]c1O[C]=[C]c2[c][c][c][c][c]2;311.1867:[C]([C])[C][C][N+]([C])[C]c1c([c][c][c]c1O[C]=[C]c2[c][c][c][c][c]2)[O] 338.17507004809 CNP0023257 C21H24NO3+ 60.0807:[C3H8N+H]+H+;91.0538:[C7H6]+H+;112.1202:[C7H15N-H]+;123.1159:[C8H14N-H]+;132.9948:[C7H3O3-2H]+;135.1152:[C9H15N-2H]+;144.9964:[C8H3O3-2H]+;159.0118:[C9H4O3-H]+;165.0238:[C12H7O-2H]+;171.0111:[C10H4O3-H]+;181.0311:[C12H6O2-H]+;199.0262:[C12H7O3]+;205.0158:[C14H7O2-2H]+;211.0786:[C14H9O2+H]+H+;213.0422:[C13H8O3]+H+;217.0362:[C15H7O2-2H]+;241.0753:[C14H12NO3-H]+;253.0712:[C15H13NO3-2H]+;267.089:[C16H12NO3]+H+;295.1943:[C20H22NO+2H]+H+;311.1867:[C20H24NO2]+H+ UHFFFAOYSA OFCUJQYSGAHXMF 401.2378798543485 60.0807_261.6;91.0538_261.6;112.1202_111.8;123.1159_111.8;132.9948_121.3;135.1152_99.9;144.9964_159.4;159.0118_104.7;165.0238_104.7;171.0111_140.3;181.0311_95.1;199.0262_404.4;205.0158_261.6;211.0786_109.4;213.0422_261.6;217.0362_309.2;241.0753_128.4;253.0712_123.7;267.089_197.4;295.1943_183.2;311.1867_159.4 21 91 1472 1472_CNP0023257 0.0060672632214208285 0.7407668361236432 InChI=1S/C18H26O6/c1-3-5-6-12-16(20)23-15-11-8-7-10-13(19)17(21)14(9-4-2)24-18(15)22/h3,5-7,10,12-15,17,19,21H,4,8-9,11H2,1-2H3 1256.0;808.0;1203.0;1056.0;1056.0;1056.0;972.0;1256.0;1168.0;796.0;796.0;1256.0;796.0;708.0;708.0;808.0;1056.0 2 81.0698:[C]([C])=[C][C]=[C][C];123.0804:[C]([C])[C][C][C]([C][C]=[C])[O];143.068:[C]([C])[C]([C]([C]([C]=[C])[O])[O])[O];151.0088:[C](=[C])[C]=[C]C(=O)O[C]C(=O)[O];153.0177:[C](=[C])[C]=[C]C(=O)O[C]C(=O)[O];155.0352:[C]([C])[C](C(=O)[O])OC([C]=[C])=O;165.0238:[C](=[C])[C]=[C]C(=O)O[C]([C])C(=O)[O];181.0491:[C]([C])=[C][C]=[C]C(=O)O[C]([C])C(=O)[O];195.0653:[C]([C])=[C][C]=[C]C(=O)O[C]([C][C])C(=O)[O];197.116:[C]([C])[C][C]([C][O])OC([C][C][C][C]=[C])=O;209.0809:[C]([C])=[C][C]=[C]C(=O)O[C]([C][C][C])C(=O)[O];213.0422:[C]([C]=[C][C]([C][O])[O])[C][C](C(=O)[O])O[C]=O;241.0753:[C]1[C]=[C][C]([C]([C]([C])OC([C]([C]1)O[C]=O)=O)[O])[O];253.0712:[C]1[C]=[C][C]([C]([C]OC([C]([C]1)OC([C]=[C])=O)=O)[O])[O];267.089:[C]1[C]=[C][C]([C]([C]([C])OC([C]([C]1)OC([C]=[C])=O)=O)[O])[O];295.1943:[C]([C])=[C][C]=[C]C(=O)O[C][C][C][C]=[C][C]([C]([C][C][C][C])[O])[O];311.1867:[C]([C])=[C][C]=[C]C(=O)O[C][C][C][C]=[C][C]([C]([C]([C][C][C])[O])[O])[O] 338.172938552 CNP0227901 C18H26O6 81.0698:[C6H7+H]+H+;123.0804:[C8H12O-H]+;143.068:[C7H11O3]+;151.0088:[C7H5O4-2H]+;153.0177:[C7H5O4]+;155.0352:[C7H7O4]+;165.0238:[C8H7O4-2H]+;181.0491:[C9H10O4-H]+;195.0653:[C10H12O4-H]+;197.116:[C11H17O3]+;209.0809:[C11H13O4]+;213.0422:[C9H11O6-2H]+;241.0753:[C11H14O6-H]+;253.0712:[C12H14O6-H]+;267.089:[C13H16O6-H]+;295.1943:[C17H26O4]+H+;311.1867:[C17H26O5]+H+ UHFFFAOYSA TXPRZPDVUZCNLB 372.1119692740488 81.0698_185.5;123.0804_107.0;143.068_133.2;151.0088_104.7;153.0177_154.6;155.0352_133.2;165.0238_104.7;181.0491_152.2;195.0653_130.8;197.116_123.7;209.0809_123.7;213.0422_261.6;241.0753_128.4;253.0712_123.7;267.089_197.4;295.1943_183.2;311.1867_159.4 17 91 1472 1472_CNP0227901 0.006041977263319527 0.7106408311608227 InChI=1S/C21H23NO3/c1-4-22(5-2)13-17-18(23)11-10-16-20(24)19(25-21(16)17)12-15-8-6-14(3)7-9-15/h6-12,23H,4-5,13H2,1-3H3/p+1 753.0;1324.0;1932.0;348.0;1529.0;612.0;1684.0;1224.0;1529.0;796.0;1784.0;1324.0;1584.0;405.0;1256.0;1256.0;696.0;1672.0;1684.0;1672.0;1160.0 2 60.0807:[C]([C])[N+][C];81.0698:[c][c]c([C])[c][c];91.0538:[c]1[c]c([C])[c][c][c]1;105.0692:[c]1[c]c([C])[c][c]c1[C];112.1202:[C]([C])[N+]([C][C])[C][c][c];121.1001:[C]([C])[N+]([C][C])[C][c][c][c];123.1159:[C]([C])[N+]([C][C])[C][c][c][c];132.9948:[c]1[c]c([C]=O)c([c]c1[O])[O];135.1152:[C]([C])[N+]([C][C])[C][c][c][c][c];144.9964:[c]1[c]c2C([C]Oc2[c]c1[O])=O;159.0118:[c]1[c]c2C(C(=[C])Oc2[c]c1[O])=O;171.0111:[c]1[c]c2C(C(=[C][c])Oc2[c]c1[O])=O;181.0311:[c]1[c][c][c][c]c1[C]=C2C(c([c])[c]O2)=O;197.116:[C]([C])[N+]([C][C])[C]c([c][O])c([c][C]=O)[O];199.0262:[c]1[c]c2C(C(=[C][c][c])Oc2c([C])c1[O])=O;211.0786:[c]1[c]c([C])[c][c]c1[C]=C2C(c([c][c])[c]O2)=O;213.0422:[c]1[c]c2C(C(=[C]c([c])[c])Oc2c([C])c1[O])=O;241.0753:[c]1[c]c([C])[c][c]c1[C]=C2C(c([c][c][c][O])[c]O2)=O;267.089:[c]1[c]c([C])[c][c]c1[C]=C2C(c3[c][c]c(c([C])c3O2)[O])=O;295.1943:[C]([C])[N+]([C][C])[C]c1[c][c][c][c]c1O[C]=[C]c2[c][c]c([C])[c][c]2;311.1867:[C]([C])[N+]([C][C])[C]c1c([c][c][c]c1O[C]=[C]c2[c][c]c([C])[c][c]2)[O] 338.17507004809 CNP0043896 C21H24NO3+ 60.0807:[C3H8N+H]+H+;81.0698:[C6H7+H]+H+;91.0538:[C7H7]+;105.0692:[C8H8]+H+;112.1202:[C7H12N+H]+H+;121.1001:[C8H13N-2H]+;123.1159:[C8H13N]+;132.9948:[C7H3O3-2H]+;135.1152:[C9H14N-H]+;144.9964:[C8H3O3-2H]+;159.0118:[C9H4O3-H]+;171.0111:[C10H4O3-H]+;181.0311:[C12H6O2-H]+;197.116:[C10H14NO3]+H+;199.0262:[C12H7O3]+;211.0786:[C14H10O2]+H+;213.0422:[C13H8O3]+H+;241.0753:[C15H11O3+H]+H+;267.089:[C17H13O3+H]+H+;295.1943:[C20H22NO+2H]+H+;311.1867:[C20H24NO2]+H+ UHFFFAOYSA AKRQFJOAPRSHKS 356.978668906909 60.0807_261.6;81.0698_185.5;91.0538_261.6;105.0692_107.0;112.1202_111.8;121.1001_159.4;123.1159_111.8;132.9948_121.3;135.1152_99.9;144.9964_159.4;159.0118_104.7;171.0111_140.3;181.0311_95.1;197.116_123.7;199.0262_404.4;211.0786_109.4;213.0422_261.6;241.0753_128.4;267.089_197.4;295.1943_183.2;311.1867_159.4 21 91 1472 1472_CNP0043896 0.0057463244396105196 0.7106408311608227 InChI=1S/C21H23NO3/c1-4-22(5-2)13-17-18(23)10-9-16-20(24)19(25-21(16)17)12-15-8-6-7-14(3)11-15/h6-12,23H,4-5,13H2,1-3H3/p+1 753.0;1324.0;1932.0;348.0;1529.0;612.0;1684.0;1224.0;1529.0;796.0;1784.0;1324.0;1584.0;405.0;1256.0;1256.0;696.0;1672.0;1684.0;1672.0;1160.0 2 60.0807:[C]([C])[N+][C];81.0698:[c]([c][c])c([C])[c];91.0538:[c]1[c][c][c][c]c1[C];105.0692:[c]1[c][c]c([c]c1[C])[C];112.1202:[C]([C])[N+]([C][C])[C][c][c];121.1001:[C]([C])[N+]([C][C])[C][c][c][c];123.1159:[C]([C])[N+]([C][C])[C][c][c][c];132.9948:[c]1[c]c([C]=O)c([c]c1[O])[O];135.1152:[C]([C])[N+]([C][C])[C][c][c][c][c];144.9964:[c]1[c]c2C([C]Oc2[c]c1[O])=O;159.0118:[c]1[c]c2C(C(=[C])Oc2[c]c1[O])=O;171.0111:[c]1[c]c2C(C(=[C][c])Oc2[c]c1[O])=O;181.0311:[c]1[c][c]c([c][c]1)[C]=C2C(c([c])[c]O2)=O;197.116:[C]([C])[N+]([C][C])[C]c([c][O])c([c][C]=O)[O];199.0262:[c]1[c]c2C(C(=[C][c][c])Oc2c([C])c1[O])=O;211.0786:[c]1[c][c]c([c]c1[C])[C]=C2C(c([c][c])[c]O2)=O;213.0422:[c]([c])[c][C]=C1C(c2[c][c]c(c([C])c2O1)[O])=O;241.0753:[c]1[c][c]c([c]c1[C])[C]=C2C(c([c][c][c][O])[c]O2)=O;267.089:[c]1[c][c]c([c]c1[C])[C]=C2C(c3[c][c]c(c([C])c3O2)[O])=O;295.1943:[C]([C])[N+]([C][C])[C]c1[c][c][c][c]c1O[C]=[C]c2[c][c][c]c([C])[c]2;311.1867:[C]([C])[N+]([C][C])[C]c1c([c][c][c]c1O[C]=[C]c2[c][c][c]c([C])[c]2)[O] 338.17507004809 CNP0206750 C21H24NO3+ 60.0807:[C3H8N+H]+H+;81.0698:[C6H7+H]+H+;91.0538:[C7H7]+;105.0692:[C8H8]+H+;112.1202:[C7H12N+H]+H+;121.1001:[C8H13N-2H]+;123.1159:[C8H13N]+;132.9948:[C7H3O3-2H]+;135.1152:[C9H14N-H]+;144.9964:[C8H3O3-2H]+;159.0118:[C9H4O3-H]+;171.0111:[C10H4O3-H]+;181.0311:[C12H6O2-H]+;197.116:[C10H14NO3]+H+;199.0262:[C12H7O3]+;211.0786:[C14H10O2]+H+;213.0422:[C13H8O3]+H+;241.0753:[C15H11O3+H]+H+;267.089:[C17H13O3+H]+H+;295.1943:[C20H22NO+2H]+H+;311.1867:[C20H24NO2]+H+ UHFFFAOYSA LQICTFYVTYLQAR 356.978668906909 60.0807_261.6;81.0698_185.5;91.0538_261.6;105.0692_107.0;112.1202_111.8;121.1001_159.4;123.1159_111.8;132.9948_121.3;135.1152_99.9;144.9964_159.4;159.0118_104.7;171.0111_140.3;181.0311_95.1;197.116_123.7;199.0262_404.4;211.0786_109.4;213.0422_261.6;241.0753_128.4;267.089_197.4;295.1943_183.2;311.1867_159.4 21 91 1472 1472_CNP0206750 0.005741378638284354 0.7106408311608227 InChI=1S/C21H23NO3/c1-4-22(5-2)13-17-18(23)11-10-16-20(24)19(25-21(16)17)12-15-9-7-6-8-14(15)3/h6-12,23H,4-5,13H2,1-3H3/p+1 753.0;1324.0;1932.0;348.0;1529.0;612.0;1684.0;1224.0;1529.0;796.0;1784.0;1324.0;1584.0;405.0;1256.0;1256.0;696.0;1672.0;1684.0;1672.0;1160.0 2 60.0807:[C]([C])[N+][C];81.0698:[c]([c][c][c][C])[c];91.0538:[c]1[c][c]c([C])[c][c]1;105.0692:[c]1[c][c]c([C])c([c]1)[C];112.1202:[C]([C])[N+]([C][C])[C][c][c];121.1001:[C]([C])[N+]([C][C])[C][c][c][c];123.1159:[C]([C])[N+]([C][C])[C][c][c][c];132.9948:[c]1[c]c([C]=O)c([c]c1[O])[O];135.1152:[C]([C])[N+]([C][C])[C][c][c][c][c];144.9964:[c]1[c]c2C([C]Oc2[c]c1[O])=O;159.0118:[c]1[c]c2C(C(=[C])Oc2[c]c1[O])=O;171.0111:[c]1[c]c2C(C(=[C][c])Oc2[c]c1[O])=O;181.0311:[c]1[c][c][c]c([c]1)[C]=C2C(c([c])[c]O2)=O;197.116:[C]([C])[N+]([C][C])[C]c([c][O])c([c][C]=O)[O];199.0262:[c]1[c]c2C(C(=[C][c][c])Oc2c([C])c1[O])=O;211.0786:[c]1[c][c]c([C])c([c]1)[C]=C2C(c([c][c])[c]O2)=O;213.0422:[c]([c])[c][C]=C1C(c2[c][c]c(c([C])c2O1)[O])=O;241.0753:[c]1[c][c]c([C])c([c]1)[C]=C2C(c([c][c][c][O])[c]O2)=O;267.089:[c]1[c][c]c([C])c([c]1)[C]=C2C(c3[c][c]c(c([C])c3O2)[O])=O;295.1943:[C]([C])[N+]([C][C])[C]c1[c][c][c][c]c1O[C]=[C]c2[c][c][c][c]c2[C];311.1867:[C]([C])[N+]([C][C])[C]c1c([c][c][c]c1O[C]=[C]c2[c][c][c][c]c2[C])[O] 338.17507004809 CNP0229600 C21H24NO3+ 60.0807:[C3H8N+H]+H+;81.0698:[C6H7+H]+H+;91.0538:[C7H7]+;105.0692:[C8H8]+H+;112.1202:[C7H12N+H]+H+;121.1001:[C8H13N-2H]+;123.1159:[C8H13N]+;132.9948:[C7H3O3-2H]+;135.1152:[C9H14N-H]+;144.9964:[C8H3O3-2H]+;159.0118:[C9H4O3-H]+;171.0111:[C10H4O3-H]+;181.0311:[C12H6O2-H]+;197.116:[C10H14NO3]+H+;199.0262:[C12H7O3]+;211.0786:[C14H10O2]+H+;213.0422:[C13H8O3]+H+;241.0753:[C15H11O3+H]+H+;267.089:[C17H13O3+H]+H+;295.1943:[C20H22NO+2H]+H+;311.1867:[C20H24NO2]+H+ UHFFFAOYSA IIXIWBWRBCMJQB 356.978668906909 60.0807_261.6;81.0698_185.5;91.0538_261.6;105.0692_107.0;112.1202_111.8;121.1001_159.4;123.1159_111.8;132.9948_121.3;135.1152_99.9;144.9964_159.4;159.0118_104.7;171.0111_140.3;181.0311_95.1;197.116_123.7;199.0262_404.4;211.0786_109.4;213.0422_261.6;241.0753_128.4;267.089_197.4;295.1943_183.2;311.1867_159.4 21 91 1472 1472_CNP0229600 0.005741804712693983 0.6929458907157248 InChI=1S/C18H26O6/c1-11-4-2-5-13(19)6-3-7-14(20)8-12-9-15(21)10-16(22)17(12)18(23)24-11/h9-11,13-14,19-22H,2-8H2,1H3 808.0;696.0;1068.0;1056.0;708.0;1156.0;1056.0;1920.0;1168.0;696.0;1244.0;1256.0;1168.0;808.0;808.0;708.0;1168.0;708.0;696.0;796.0;1268.0 2 81.0698:[C]([C][C][C])[C][C];95.0866:[C][C][C][C][C][C][C];97.1014:[C][C][C][C][C][C][C];112.1202:[C]([C][C][C][C][C])[C][C];123.0804:[C][C][C][C][C][C][C][C][O];123.1159:[C]([C][C][C][C][C][C])[C][C];132.9948:[c]1[c][c][c]c(c1C(=O)[O])[O];143.068:[C]([C][C][C][O])[C]([C])O[C]=O;144.9964:c1([C])[c][c][c]c(c1C(=O)[O])[O];151.0088:[c]1[c]c([c]c(c1C(=O)[O])[O])[O];153.0177:[c]1[c]c([c]c(c1C(=O)[O])[O])[O];155.0352:[C]([C])OC([c]c([c][c][O])[O])=O;163.0063:[c]1[c]c([c]c(c1C(=O)O[C])[O])[O];165.0238:c1([C])[c]c([c]c(c1C(=O)[O])[O])[O];181.0491:[C]([C])OC(c1[c][c]c([c]c1[O])[O])=O;195.0653:[C]([C])([C])OC(c1[c][c]c([c]c1[O])[O])=O;197.116:[C]([C][C][C][C][C][C][C][O])[C]([C])O[C]=O;209.0809:[C]([C])([C])OC(c1c([C])[c]c([c]c1[O])[O])=O;267.089:[C]([C][C][C]([C]c1[c]c([c]c(c1C(=O)[O])[O])[O])[O])[C][O];295.1943:[C]([C][C][C]([C][C][C][C]([C]c1[c]c([c]c([c]1)[O])[O])[O])[O])[C][C];311.1867:[C]([C][C][C]([C][C][C][C]([C]c1[c]c([c]c([c]1)[O])[O])[O])[O])[C]([C])[O] 338.17293855199995 CNP0104108 C18H26O6 81.0698:[C6H9]+;95.0866:[C7H12-H]+;97.1014:[C7H12]+H+;112.1202:[C8H14+H]+H+;123.0804:[C8H13O-2H]+;123.1159:[C9H16-H]+;132.9948:[C7H2O3-H]+;143.068:[C7H12O3-H]+;144.9964:[C8H3O3-2H]+;151.0088:[C7H4O4-H]+;153.0177:[C7H4O4]+H+;155.0352:[C7H7O4]+;163.0063:[C8H5O4-2H]+;165.0238:[C8H6O4-H]+;181.0491:[C9H8O4]+H+;195.0653:[C10H10O4]+H+;197.116:[C11H17O3]+;209.0809:[C11H12O4]+H+;267.089:[C13H16O6-H]+;295.1943:[C17H26O4]+H+;311.1867:[C17H26O5]+H+ UHFFFAOYSA RUKNLXKLHDXQSW 348.0899082144509 81.0698_185.5;95.0866_285.4;97.1014_123.7;112.1202_111.8;123.0804_107.0;123.1159_111.8;132.9948_121.3;143.068_133.2;144.9964_159.4;151.0088_104.7;153.0177_154.6;155.0352_133.2;163.0063_109.4;165.0238_104.7;181.0491_152.2;195.0653_130.8;197.116_123.7;209.0809_123.7;267.089_197.4;295.1943_183.2;311.1867_159.4 21 91 1472 1472_CNP0104108 0.0069796480585877455 0.6684478274246086 InChI=1S/C19H22N4O2/c1-22-8-10-23(11-9-22)17-16(18(24)19(17)25)20-7-6-13-12-21-15-5-3-2-4-14(13)15/h2-5,12,20-21H,6-11H2,1H3 1158.0;1773.0;2034.0;1773.0;1201.0;1001.0;1934.0;1729.0;1001.0;1834.0;610.0;653.0;1439.0;1729.0;696.0;405.0 2 91.0538:[c]1[c][c]c([c])[c][c]1;105.0692:[c]1[c][c]c([c][C])[c][c]1;121.1001:[c]([c])c1[c]c([C][C])[c]n1;123.0804:[C]1[C]N([C])[C][C]N1[c][c];133.0144:[C]([C][c])[N]c1[c]c(c1=O)=O;143.068:[c]1[c][c]c2c([C][C])[c]nc2[c]1;197.116:[C]([C])[N]c1c(c(c1=O)=O)[N][C][C][N][C];199.0262:[C]([C]c1[c]n[c][c]1)[N]c2c(c(c2=O)=O)[N];209.0809:[c]1[c][c]c2c([C][C][N][c][c]c=O)[c]nc2[c]1;211.0786:[c]1[c][c]c2c([C][C][N][c][c]c=O)[c]nc2[c]1;213.0422:[C]([C]c1[c]n[c]c1[c])[N]c2c(c(c2=O)=O)[N];241.0753:[c]([c])c1c([c])c([C][C][N]c2c(c(c2=O)=O)[N])[c]n1;253.0712:[c]1[c][c]c2c([C][C][N]c3c(c(c3=O)=O)[N])[c]nc2[c]1;267.089:[c]1[c][c]c2c([C][C][N]c3c(c(c3=O)=O)[N][C])[c]nc2[c]1;295.1943:[c]1[c][c]c2c([C][C][N][c]c([c])N3[C][C]N([C])[C][C]3)[c]nc2[c]1;311.1867:[c]1[c][c]c2c([C][C][N][c]c(c=O)N3[C][C]N([C])[C][C]3)[c]nc2[c]1 338.174275944 CNP0397987 C19H22N4O2 91.0538:[C7H4+2H]+H+;105.0692:[C8H6+2H]+H+;121.1001:[C8H8N+2H]+H+;123.0804:[C7H11N2]+;133.0144:[C7H5NO2-2H]+;143.068:[C10H10N-H]+;197.116:[C9H12N3O2+2H]+H+;199.0262:[C10H7N3O2-2H]+;209.0809:[C13H11N2O-2H]+;211.0786:[C13H11N2O]+;213.0422:[C11H8N3O2-H]+;241.0753:[C13H10N3O2]+H+;253.0712:[C14H11N3O2]+;267.089:[C15H13N3O2]+;295.1943:[C18H22N4]+H+;311.1867:[C18H22N4O]+H+ UHFFFAOYSA ABWFYVNZVOLCOE 335.783711270807 91.0538_261.6;105.0692_107.0;121.1001_159.4;123.0804_107.0;133.0144_104.7;143.068_133.2;197.116_123.7;199.0262_404.4;209.0809_123.7;211.0786_109.4;213.0422_261.6;241.0753_128.4;253.0712_123.7;267.089_197.4;295.1943_183.2;311.1867_159.4 16 91 1472 1472_CNP0397987 0.005546400638890318 0.6483433539402721 InChI=1S/C18H26O6/c1-10-6-5-7-18(3)16(24-18)15-14(13(8-10)22-11(2)19)12(9-21-4)17(20)23-15/h6,12-16H,5,7-9H2,1-4H3 796.0;1244.0;1144.0;1244.0;1056.0;1156.0;1044.0;1044.0;1516.0;796.0;1044.0;1416.0;1244.0;1244.0;708.0;708.0;1156.0;1156.0 2 81.0698:[C]([C][C])=C([C])[C];95.0866:[C]([C][C])=C([C])[C][C];97.1014:[C]([C][C])=C([C])[C][C];121.1001:[C]([C][C][C]([C])[C])=C([C])[C];123.0804:[C]([C][C]C1([C])[C]O1)=[C][C];123.1159:[C]([C][C][C]([C])[C])=C([C])[C];143.068:[C]1([C]O[C])[C]([C])[C]OC1=O;153.0177:C([C])(=O)O[C][C]1[C]C(=O)O[C]1;155.0352:C([C])(=O)O[C][C]1[C]C(=O)O[C]1;181.0491:C([C])(=O)O[C]([C])[C]1[C]([C])C(=O)O[C]1;195.0653:[C]([C])[C]1[C]([C]2[C][C]([C]O[C])C(=O)O2)O1;197.116:[C]([C][C]C1([C])[C]O1)=[C][C][C]OC([C])=O;209.0809:C([C])(=[C])[C][C]([C]1[C]C(=O)O[C]1)OC([C])=O;241.0753:[C]1([C]O[C])[C]([C]O[C]=O)[C]([C]2[C]([C])O2)OC1=O;253.0712:[C]1([C]O[C])[C]([C]O[C]=O)[C]([C]2C([C])([C])O2)OC1=O;267.089:[C]([C])C1([C])[C]([C]2[C]([C]([C]O[C])C(=O)O2)[C]O[C]=O)O1;295.1943:[C]=1[C][C]C2([C])[C]([C][C]([C][C]O[C])[C]([C]C1[C])OC([C])=O)O2;311.1867:[C]=1[C][C]C2([C])[C]([C]([C]([C][C]O[C])[C]([C]C1[C])OC([C])=O)[O])O2 338.172938552 CNP0086838 C18H26O6 81.0698:[C6H10-H]+;95.0866:[C7H11]+;97.1014:[C7H11+H]+H+;121.1001:[C9H14-H]+;123.0804:[C8H12O-H]+;123.1159:[C9H14]+H+;143.068:[C7H9O3+H]+H+;153.0177:[C7H7O4-2H]+;155.0352:[C7H7O4]+;181.0491:[C9H10O4-H]+;195.0653:[C10H13O4-2H]+;197.116:[C11H15O3+H]+H+;209.0809:[C11H13O4]+;241.0753:[C11H13O6]+;253.0712:[C12H15O6-2H]+;267.089:[C13H17O6-2H]+;295.1943:[C17H26O4]+H+;311.1867:[C17H26O5]+H+ UHFFFAOYSA PLORWQGZQGHMBG 325.6845615051098 81.0698_185.5;95.0866_285.4;97.1014_123.7;121.1001_159.4;123.0804_107.0;123.1159_111.8;143.068_133.2;153.0177_154.6;155.0352_133.2;181.0491_152.2;195.0653_130.8;197.116_123.7;209.0809_123.7;241.0753_128.4;253.0712_123.7;267.089_197.4;295.1943_183.2;311.1867_159.4 18 91 1472 1472_CNP0086838 0.005791694298963789 0.6452224522416221 InChI=1S/C21H23NO3/c1-4-22(5-2)13-17-18(23)12-11-16-14(3)19(21(24)25-20(16)17)15-9-7-6-8-10-15/h6-12,23H,4-5,13H2,1-3H3/p+1 753.0;2184.0;1060.0;1572.0;2020.0;1684.0;1224.0;1529.0;1784.0;1324.0;1584.0;405.0;708.0;1244.0;708.0;1684.0;1672.0 2 60.0807:[C]([C])[N+][C];91.0538:[c]1[c][c][c]c([c]1)-[c];105.0692:[c]([c])c([c][c])-[c][c][C];112.1202:[C]([C])[N+]([C][C])[C][c][c];121.1001:[C]([C])[N+]([C][C])[C][c][c][c];123.1159:[C]([C])[N+]([C][C])[C][c][c][c];132.9948:[c]1[c][c]c([c]c1[O])oc=O;135.1152:[C]([C])[N+]([C][C])[C][c][c][c][c];181.0311:[c]1[c][c][c]c([c]1)-c2[c]c([c])[c]oc2=O;197.116:[C]([C])[N+]([C][C])[C]c(c([c])[O])[c]oc=O;199.0262:[c]1[c]c2c([C])c(-[c][c])c(=O)oc2[c]c1[O];211.0786:[c]1[c][c][c]c([c]1)-c2c([C])c([c][c])[c]oc2=O;213.0422:[c]1[c]c2c([C])c(-[c][c])c(=O)oc2c([C])c1[O];241.0753:[c]1[c][c][c]c([c]1)-c2c([C])c([c][c][c][O])[c]oc2=O;267.089:[c]1[c][c][c]c([c]1)-c2c([C])c3[c][c]c(c([C])c3oc2=O)[O];295.1943:[C]([C])[N+]([C][C])[C]c1c([c][c]c(c([C])[c]-c2[c][c][c][c][c]2)[c]1)[O];311.1867:[C]([C])[N+]([C][C])[C]c1c([c][c]c(c([C])[c]-c2[c][c][c][c][c]2)c1o)[O] 338.17507004809 CNP0221062 C21H24NO3+ 60.0807:[C3H8N+H]+H+;91.0538:[C7H5+H]+H+;105.0692:[C8H7+H]+H+;112.1202:[C7H12N+H]+H+;121.1001:[C8H13N-2H]+;123.1159:[C8H13N]+;132.9948:[C7H3O3-2H]+;135.1152:[C9H14N-H]+;181.0311:[C12H6O2-H]+;197.116:[C10H15NO3]+;199.0262:[C12H7O3]+;211.0786:[C14H10O2]+H+;213.0422:[C13H9O3]+;241.0753:[C15H11O3+H]+H+;267.089:[C17H13O3+H]+H+;295.1943:[C20H24NO]+H+;311.1867:[C20H24NO2]+H+ UHFFFAOYSA WLAHIVWUVMFBDE 324.11682815047897 60.0807_261.6;91.0538_261.6;105.0692_107.0;112.1202_111.8;121.1001_159.4;123.1159_111.8;132.9948_121.3;135.1152_99.9;181.0311_95.1;197.116_123.7;199.0262_404.4;211.0786_109.4;213.0422_261.6;241.0753_128.4;267.089_197.4;295.1943_183.2;311.1867_159.4 17 91 1472 1472_CNP0221062 0.00552920599846228 0.5993338531263548 InChI=1S/C16H25N3O5/c1-9(2)7-11-16(24)19-6-5-10(8-12(19)15(23)18-11)17-13(20)3-4-14(21)22/h9-12H,3-8H2,1-2H3,(H,17,20)(H,18,23)(H,21,22)/p-1 1001.0;753.0;1001.0;1453.0;696.0;1013.0;653.0;696.0;1058.0;696.0;1309.0;1657.0 2 81.0698:[C]([C])([C])[C][C][C];143.068:[C]([C]C(=N[C][C])[O-])C(=O)[O];181.0491:[C]1[C][C]([C][C]([C][O])N1[C]=O)N=[C][O-];195.0653:[C]1[C][C]([C][C](C(=[N])[O])N1[C]=O)N=[C][O-];197.116:[C]([C])([C])[C][C]1C(N([C])[C]([C])C(=N1)[O])=O;209.0809:[C]1[C][C]([C][C]2C(=N[C]C(N12)=O)[O])N=[C][O-];211.0786:[C]([C]C(=N[C]([C])[C][C]C(=[N])[O])[O-])C(=O)[O];241.0753:[C]([C]C(=N[C][C][C]([C][O])N([C])[C]=O)[O-])C(=O)[O];253.0712:[C]([C]C(=N[C][C][C]1C(=N[C]C([N]1)=O)[O])[O-])C(=O)[O];267.089:[C]([C]C(=N[C]1[C][C]N([C]([C]1)C(=[N])[O])[C]=O)[O-])C(=O)[O];295.1943:[C]([C][C]=N[C]1[C][C][N][C]([C]1)C(=N[C][C][C]([C])[C])[O])C(=O)[O];311.1867:[C]([C]C(=N[C]1[C][C][N][C]([C]1)C(=N[C][C][C]([C])[C])[O])[O-])C(=O)[O] 338.17214444791 CNP0289028 C16H24N3O5- 81.0698:[C6H10-H]+;143.068:[C6H8NO3]+H+;181.0491:[C8H9N2O3]+;195.0653:[C8H9N3O3]+;197.116:[C10H16N2O2]+H+;209.0809:[C9H10N3O3]+H+;211.0786:[C9H12N2O4-H]+;241.0753:[C10H12N2O5]+H+;253.0712:[C10H11N3O5]+;267.089:[C11H14N3O5-H]+;295.1943:[C15H24N3O3]+H+;311.1867:[C15H24N3O4]+H+ UHFFFAOYSA JLSCOROTSAXUAL 301.06544929371904 81.0698_185.5;143.068_133.2;181.0491_152.2;195.0653_130.8;197.116_123.7;209.0809_123.7;211.0786_109.4;241.0753_128.4;253.0712_123.7;267.089_197.4;295.1943_183.2;311.1867_159.4 12 91 1472 1472_CNP0289028 0.005312307374346779 0.5867470721149821 InChI=1S/C18H26O6/c1-4-11(2)18(23)12(3)5-6-13(19)7-14(20)8-16-9-15(21)10-17(22)24-16/h4-6,9-10,12-14,18-21,23H,7-8H2,1-3H3 972.0;796.0;708.0;808.0;348.0;808.0;708.0;796.0;808.0;796.0;708.0;708.0;708.0;1156.0 2 95.0866:[C]([C])=C([C])[C][C][C];97.1014:[C]([C])=C([C])[C][C][C];121.1001:[C]([C])=C([C])[C][C]([C])[C]=[C];123.0804:[C]=[C][C]([C])[C](C([C])=[C])[O];123.1159:[C]([C])=C([C])[C][C]([C])[C]=[C];143.068:[C]([C])([C]c([c]c([c])[O])o)[O];155.0352:[C]([C]c1[c]c([c]c(=O)o1)[O])[O];181.0491:[C][C][C]([C]c1[c]c([c]c(=O)o1)[O])[O];195.0653:[C]([C])[C][C]([C]c1[c]c([c]c(=O)o1)[O])[O];197.116:[C](=[C][C]([C])[C](C([C])=[C])[O])[C]([C][C][O])[O];209.0809:[C](=[C])[C][C][C]([C]c1[c]c([c]c(=O)o1)[O])[O];267.089:[C](=[C][C][C][O])[C]([C][C]([C]c1[c]c([c]c(=O)o1)[O])[O])[O];295.1943:[C]([C])=C([C])[C]([C]([C])[C]=[C][C]([C][C]([C][c][c]c([c])[O])[O])[O])[O];311.1867:[C]([C])=C([C])[C]([C]([C])[C]=[C][C]([C][C]([C]c([c]c([c])[O])o)[O])[O])[O] 338.172938552 CNP0304721 C18H26O6 95.0866:[C7H11]+;97.1014:[C7H11+H]+H+;121.1001:[C9H13]+;123.0804:[C8H12O-H]+;123.1159:[C9H13+H]+H+;143.068:[C7H9O3+H]+H+;155.0352:[C7H7O4]+;181.0491:[C9H9O4]+;195.0653:[C10H10O4]+H+;197.116:[C11H18O3-H]+;209.0809:[C11H11O4+H]+H+;267.089:[C13H16O6-H]+;295.1943:[C17H26O4]+H+;311.1867:[C17H26O5]+H+ UHFFFAOYSA OPFJLTUTGMXQDY 294.74268801370226 95.0866_285.4;97.1014_123.7;121.1001_159.4;123.0804_107.0;123.1159_111.8;143.068_133.2;155.0352_133.2;181.0491_152.2;195.0653_130.8;197.116_123.7;209.0809_123.7;267.089_197.4;295.1943_183.2;311.1867_159.4 14 91 1472 1472_CNP0304721 0.006057229529814883 0.545303387800487 InChI=1S/C16H26N4O2S/c1-2-6-17-15(21)20-9-4-16(22,5-10-20)13-11-18-14(23-13)12-19-7-3-8-19/h11,22H,2-10,12H2,1H3,(H,17,21) 1634.0;710.0;1185.0;1058.0;958.0;753.0;653.0;1156.0;710.0;1156.0;915.0;958.0;1898.0;753.0;1285.0;753.0 2 56.9643:[n][c]s;123.0804:[C]([C])[C]N=[C]N([C])[C][C];143.068:[C]1[C][C]N1[C]c(n[c])s;153.0177:[C][C][C](c1[c]nc([C])s1)[O];155.0352:[C][C][C](c1[c]nc([C])s1)[O];163.026:[C]1[C][C]N1[C]c2n[c]c([C])s2;171.0297:[C]1[C]C([C][C]N1[C][O])([c]s)[O];181.0311:[C]1[C]C([C][C][N]1)(c2[c]n[c]s2)[O];181.0491:[C]1[C]C([C][C][N]1)(c2[c]n[c]s2)[O];195.0653:[C]1[C]C([C][C][N]1)(c2[c]nc([C])s2)[O];197.116:[C]([C])[C]N=C(N1[C][C]C([C][C]1)([c])[O])[O];209.0809:[C]1[C][C]N1[C]c2n[c]c([C]([C][C])[O])s2;211.0786:[C]1[C][C]N1[C]c2n[c]c([C]([C][C])[O])s2;241.0753:[C]1[C]C([C][C]N1C(=[N])[O])(c2[c]nc([C])s2)[O];253.0712:[C]1[C]C([C][C]N1C(=[N])[O])(c2[c]nc([C][N])s2)[O];267.089:[C]1[C]C([C][C]N1C(=N[C])[O])(c2[c]nc([C][N])s2)[O] 338.177647072 CNP0404124 C16H26N4O2S 56.9643:[CNS-H]+;123.0804:[C7H12N2-H]+;143.068:[C6H9N2S+H]+H+;153.0177:[C7H8NOS-H]+;155.0352:[C7H8NOS]+H+;163.026:[C8H8N2S-H]+;171.0297:[C7H10NO2S-H]+;181.0311:[C8H10N2OS-H]+;181.0491:[C8H10N2OS-H]+;195.0653:[C9H12N2OS-H]+;197.116:[C10H17N2O2]+;209.0809:[C10H14N2OS-H]+;211.0786:[C10H14N2OS]+H+;241.0753:[C10H13N3O2S+H]+H+;253.0712:[C10H13N4O2S]+;267.089:[C11H15N4O2S]+ UHFFFAOYSA KMEVWPOIKIWOAN 273.92413859680494 56.9643_123.7;123.0804_107.0;143.068_133.2;153.0177_154.6;155.0352_133.2;163.026_159.4;171.0297_116.6;181.0311_95.1;181.0491_152.2;195.0653_130.8;197.116_123.7;209.0809_123.7;211.0786_109.4;241.0753_128.4;253.0712_123.7;267.089_197.4 16 91 1472 1472_CNP0404124 0.00510178679248617 0.5132905505861439 InChI=1S/C18H26O6/c1-10-5-6-17(8-22-11(2)19)15(3,7-10)24-14-12(20)13(21)16(17,4)18(14)9-23-18/h7,12-14,20-21H,5-6,8-9H2,1-4H3 1404.0;1244.0;708.0;1404.0;1504.0;1256.0;1244.0;1068.0;1056.0;1604.0;1168.0;1244.0;1244.0;1616.0;1504.0;708.0 2 81.0698:C([C])([C])=[C][C][C];95.0866:[C][C]C([C])=[C][C][C];97.1014:[C][C]C([C])=[C][C][C];105.0692:[C]1[C]C([C])=[C][C]([C])[C]1;121.1001:[C]1[C]C([C])=[C][C]([C])[C]1[C];123.0804:[C]1[C]C([C])=[C]C([C])([C]1)[O];123.1159:[C]1[C]C([C])=[C][C]([C])[C]1[C];143.068:[C]1([C]([C]C2([C]O2)[C]1[C])[O])[O];195.0653:[C]1([C]([C]2C3([C]O3)C1([C])[C][C]([C])O2)[O])[O];197.116:[C]1[C]C([C])=[C]C([C])([C]1[C]OC([C])=O)[O];209.0809:[C]1([C]([C]2C3([C]O3)C1([C])[C]([C])[C]([C])O2)[O])[O];241.0753:C([C])(=O)O[C][C]C1([C])[C]([C]([C](C21[C]O2)[O])[O])[O];253.0712:[C]1([C]([C]2C3([C]O3)C1([C])[C]([C]O[C]=O)[C]([C])O2)[O])[O];267.089:[C]1([C]([C]2C3([C]O3)C1([C])C([C])([C]O[C]=O)[C]([C])O2)[O])[O];295.1943:[C]1[C]C([C])=[C]C2([C])C1([C]OC([C])=O)C([C])([C][O])[C]([C])[C]O2;311.1867:C([C])([C])=[C][C]([C])C([C])([C]OC([C])=O)C([C])([C]([C][O])[O])[C]1[C]O1 338.172938552 CNP0331098 C18H26O6 81.0698:[C6H9]+;95.0866:[C7H11]+;97.1014:[C7H11+H]+H+;105.0692:[C8H11-2H]+;121.1001:[C9H13]+;123.0804:[C8H11O]+;123.1159:[C9H13+H]+H+;143.068:[C7H10O3]+H+;195.0653:[C10H13O4-2H]+;197.116:[C11H16O3]+H+;209.0809:[C11H15O4-2H]+;241.0753:[C11H15O6-2H]+;253.0712:[C12H15O6-2H]+;267.089:[C13H17O6-2H]+;295.1943:[C17H24O4+2H]+H+;311.1867:[C17H25O5+H]+H+ UHFFFAOYSA MWLBIENRNGAHPI 257.84301925267374 81.0698_185.5;95.0866_285.4;97.1014_123.7;105.0692_107.0;121.1001_159.4;123.0804_107.0;123.1159_111.8;143.068_133.2;195.0653_130.8;197.116_123.7;209.0809_123.7;241.0753_128.4;253.0712_123.7;267.089_197.4;295.1943_183.2;311.1867_159.4 16 91 1472 1472_CNP0331098 0.0053193500018440315 0.5053866535067398 InChI=1S/C18H26O6/c1-10-5-6-17(8-19)15(3,7-10)24-14-12(21)13(23-11(2)20)16(17,4)18(14)9-22-18/h7,12-14,19,21H,5-6,8-9H2,1-4H3 1404.0;1392.0;1404.0;1504.0;1256.0;1268.0;1256.0;1168.0;1056.0;1604.0;1244.0;1244.0;1616.0;1504.0;1168.0;1068.0 2 81.0698:C([C])([C])=[C][C][C];95.0866:[C][C]C([C])=[C][C][C];97.1014:[C][C]C([C])=[C][C][C];105.0692:[C]1[C]C([C])=[C][C]([C])[C]1;121.1001:[C]1[C]C([C])=[C][C]([C])[C]1[C];123.0804:[C]1[C][C]=[C][C]([C])[C]1[C][O];143.068:[C]1([C]([C]C2([C]O2)[C]1[C])[O])[O];155.0352:[C]1([C]([C](C2([C]O2)[C]1[C])[O])[O])[O];181.0491:C([C])(=O)O[C]1[C][C](C2([C]O2)[C]1[C])[O];197.116:C([C])([C])=[C]C([C])([C]([C])[C][O])O[C][C][O];209.0809:[C]1[C]([C]2C3([C]O3)C1([C])[C]([C][O])[C]([C])O2)[O];241.0753:C([C])(=O)O[C]1[C]([C](C2([C]O2)C1([C])[C][C][O])[O])[O];253.0712:[C]1([C]([C]2C3([C]O3)C1([C])[C]([C][O])[C]([C])O2)[O])O[C]=O;267.089:[C]1([C]([C]2C3([C]O3)C1([C])C([C])([C][O])[C]([C])O2)[O])O[C]=O;295.1943:[C]1[C]C([C])=[C]C2([C])C1([C][O])C([C])([C]OC([C])=O)[C]([C])[C]O2;311.1867:C([C])([C])=[C][C]([C])C([C])([C][O])C([C])([C]([C][O])OC([C])=O)[C]1[C]O1 338.172938552 CNP0184373 C18H26O6 81.0698:[C6H9]+;95.0866:[C7H11]+;97.1014:[C7H11+H]+H+;105.0692:[C8H11-2H]+;121.1001:[C9H11+H]+H+;123.0804:[C8H11O]+;143.068:[C7H9O3+H]+H+;155.0352:[C7H9O4-2H]+;181.0491:[C9H9O4]+;197.116:[C11H17O3]+;209.0809:[C11H15O4-2H]+;241.0753:[C11H15O6-2H]+;253.0712:[C12H15O6-2H]+;267.089:[C13H17O6-2H]+;295.1943:[C17H24O4+2H]+H+;311.1867:[C17H25O5+H]+H+ UHFFFAOYSA AADMRFXTAGXWSE 253.87262727002624 81.0698_185.5;95.0866_285.4;97.1014_123.7;105.0692_107.0;121.1001_159.4;123.0804_107.0;143.068_133.2;155.0352_133.2;181.0491_152.2;197.116_123.7;209.0809_123.7;241.0753_128.4;253.0712_123.7;267.089_197.4;295.1943_183.2;311.1867_159.4 16 91 1472 1472_CNP0184373 0.005287891679712559 0.4999546745310371 InChI=1S/C19H22N4O2/c24-19(20-6-3-7-23-8-10-25-11-9-23)17-12-15-14-4-1-2-5-16(14)22-18(15)13-21-17/h1-2,4-5,12-13,22H,3,6-11H2,(H,20,24) 810.0;305.0;1225.0;2548.0;1025.0;1629.0;1574.0;305.0;1629.0;1651.0;1729.0;1596.0;1629.0;1225.0;1531.0 2 60.0807:[C]([C][C])[N];91.0538:[c]([c][c][c][c][c])[c];112.1202:[C][C][C]N([C][C])[C][C];143.068:[c]1[c][c]c2[c]c([c][n])nc2[c]1;155.0352:c1([c])c2[c]c([C]=O)n[c]c2n[c]1;157.0156:c12[c]c(C([N])=O)n[c]c1n[c][c]2;169.0147:c1([c])c2[c]c(C([N])=O)n[c]c2n[c]1;181.0311:[c]([c])c1c([c])c2[c]c([C]=O)n[c]c2n1;181.0491:[c]1[c][c]c2c([c][c][C]=O)c([c])nc2[c]1;195.0653:[c]1[c][c]c2c3[c]c([C]=O)n[c]c3nc2[c]1;197.116:[C]([C][C]N1[C][C]O[C][C]1)[N]C([c][c])=O;209.0809:[c]1[c][c]c(c2[c]c(C([N][C])=O)n[c][c]2)[c][c]1;211.0786:[c]1[c][c]c2c3[c]c(C([N])=O)n[c]c3nc2[c]1;295.1943:[c]1[c][c]c2c3[c]c([C][N][C][C][C]N([C])[C][C])n[c]c3nc2[c]1;311.1867:[c]1[c][c]c2c3[c]c([C][N][C][C][C][N][C][C]O[C])n[c]c3nc2[c]1 338.174275944 CNP0375936 C19H22N4O2 60.0807:[C3H7N+2H]+H+;91.0538:[C7H5+H]+H+;112.1202:[C7H14N]+;143.068:[C9H6N2]+H+;155.0352:[C9H4N2O-H]+;157.0156:[C8H4N3O-H]+;169.0147:[C9H5N3O-2H]+;181.0311:[C11H6N2O-H]+;181.0491:[C12H7NO]+;195.0653:[C12H7N2O]+;197.116:[C10H16N2O2]+H+;209.0809:[C13H9N2O]+;211.0786:[C12H8N3O]+H+;295.1943:[C18H20N4+2H]+H+;311.1867:[C18H20N4O+2H]+H+ UHFFFAOYSA OXAKSUIMQAPKJG 251.1439624660223 60.0807_261.6;91.0538_261.6;112.1202_111.8;143.068_133.2;155.0352_133.2;157.0156_309.2;169.0147_261.6;181.0311_95.1;181.0491_152.2;195.0653_130.8;197.116_123.7;209.0809_123.7;211.0786_109.4;295.1943_183.2;311.1867_159.4 15 91 1472 1472_CNP0375936 0.004988817224627493 0.4802892836228142 InChI=1S/C18H26O6/c1-10(19)24-18(4)9-11-14-16(2,12(18)8-13(20)21)6-5-7-17(14,3)15(22)23-11/h11-12,14H,5-9H2,1-4H3,(H,20,21) 1492.0;1404.0;1492.0;1392.0;1244.0;1492.0;1504.0;1504.0;1404.0;1492.0;1592.0;708.0;708.0;1256.0 2 81.0698:[C][C][C][C]([C])[C];95.0866:[C]([C][C][C][C])[C][C];97.1014:[C]([C][C][C][C])[C][C];121.1001:[C]1[C][C][C]([C])[C]([C])[C]1[C];123.0804:[C]([C][C][C]([C])[C]=O)[C][C];123.1159:[C]1[C][C][C]([C])[C]([C])[C]1[C];143.068:C([C])(=O)O[C]([C])[C][C][C]=O;155.0352:[C]([C]C(=O)[O])C([C])([C])O[C]=O;197.116:[C]([C][C][C]([C])[C]=O)[C]([C])[C][C]C(=O)[O];209.0809:[C]1([C])[C]([C]([C])[C][C]C(=O)[O])[C]([C])C(=O)O1;241.0753:C([C])(=O)OC([C])([C][C]([C])O[C]=O)[C][C]C(=O)[O];267.089:C([C])(=O)OC1([C])[C][C]([C][C]([C])[C]1[C]C(=O)[O])O[C]=O;295.1943:[C]1[C][C][C]([C])[C]2[C][C]C([C])([C]([C]C(=O)[O])C12[C])OC([C])=O;311.1867:[C]1[C][C][C]([C])[C]2[C]([C]C([C])([C]([C]C(=O)[O])C12[C])OC([C])=O)[O] 338.17293855199995 CNP0208557 C18H26O6 81.0698:[C6H10-H]+;95.0866:[C7H12-H]+;97.1014:[C7H12]+H+;121.1001:[C9H14-H]+;123.0804:[C8H12O-H]+;123.1159:[C9H14]+H+;143.068:[C7H8O3+2H]+H+;155.0352:[C7H9O4-2H]+;197.116:[C11H16O3]+H+;209.0809:[C11H14O4-H]+;241.0753:[C11H14O6-H]+;267.089:[C13H17O6-2H]+;295.1943:[C17H26O4]+H+;311.1867:[C17H26O5]+H+ UHFFFAOYSA ILOQYDUUSAMWPH 241.26537857085805 81.0698_185.5;95.0866_285.4;97.1014_123.7;121.1001_159.4;123.0804_107.0;123.1159_111.8;143.068_133.2;155.0352_133.2;197.116_123.7;209.0809_123.7;241.0753_128.4;267.089_197.4;295.1943_183.2;311.1867_159.4 14 91 1472 1472_CNP0208557 0.0052010754027559504 0.4799349824638418 InChI=1S/C19H22N4O2/c1-22(2)16-7-5-14(6-8-16)12-23-10-9-15(13-23)18-20-21-19(25-18)17-4-3-11-24-17/h3-8,11,15H,9-10,12-13H2,1-2H3 1729.0;610.0;2077.0;348.0;1704.0;1977.0;1629.0;1860.0;1860.0;958.0;2712.0;2120.0;1818.0;1226.0;305.0 2 81.0698:[c][c]c([c][c])[C];91.0538:[c]1[c]c([c][c][c]1)[C];121.1001:[c]1[c][c][c][c]c1N([C])[C];123.0804:[C]1[C][C]([C]N1[C])[c]n[n];123.1159:[c]([c][c][C])c([c])N([C])[C];132.9948:c([c])(-c1nnc([C])o1)o[c];133.0144:[c]1[c][c]oc1-c([n])o[c][C];135.1152:[c]1[c]c([c][c]c1N([C])[C])[C];163.026:[C]1[C][C]([C][N]1)c2nnc(-[c]o)o2;213.0422:[c]1[c][c]oc1-c2nnc([C][C][N][C][c][c])o2;241.0753:[c]1[c][c]oc1-c2nnc([C]([C])[C][N][C]c([c])[c])o2;253.0712:[c]1[c]c([c][c][c]1)[C]N2[C][C][C]([C]2)c3nnc(-[c]o)o3;267.089:[c]1[c][c]oc1-c2nnc([C][C][N][C]c3[c][c][c][c][c]3)o2;295.1943:[c]([c][c])[c]-[c]o[c][C]1[C][C]N([C]c2[c][c]c([c][c]2)N([C])[C])[C]1;311.1867:[c]1[c][c]oc1-[c]o[c][C]2[C][C]N([C]c3[c][c]c([c][c]3)N([C])[C])[C]2 338.174275944 CNP0049719 C19H22N4O2 81.0698:[C6H6+2H]+H+;91.0538:[C7H6]+H+;121.1001:[C8H10N]+H+;123.0804:[C6H9N3]+;123.1159:[C8H11N+H]+H+;132.9948:[C6H3N2O2-2H]+;133.0144:[C7H4NO2-H]+;135.1152:[C9H12N]+H+;163.026:[C7H7N3O2-2H]+;213.0422:[C11H9N3O2-2H]+;241.0753:[C13H12N3O2-H]+;253.0712:[C14H13N3O2-2H]+;267.089:[C15H12N3O2]+H+;295.1943:[C19H22N2O]+H+;311.1867:[C19H22N2O2]+H+ UHFFFAOYSA SYWPKPSZJFPHLC 241.08740124310503 81.0698_185.5;91.0538_261.6;121.1001_159.4;123.0804_107.0;123.1159_111.8;132.9948_121.3;133.0144_104.7;135.1152_99.9;163.026_159.4;213.0422_261.6;241.0753_128.4;253.0712_123.7;267.089_197.4;295.1943_183.2;311.1867_159.4 15 91 1472 1472_CNP0049719 0.004880174082917074 0.4722313075267955 InChI=1S/C18H26O6/c1-9-6-7-13(20)18(4)8-12(24-11(3)19)14(16(21)15(9)18)10(2)17(22)23-5/h6,12-16,20-21H,2,7-8H2,1,3-5H3 1056.0;1044.0;1244.0;1056.0;1044.0;1256.0;1156.0;796.0;1256.0;1244.0;1639.0;1555.0;1144.0;1056.0 2 105.0692:[C]1[C]=C([C])[C][C]([C])[C]1;121.1001:[C]1[C]=C([C])[C]C([C])([C])[C]1;123.0804:[C]1[C]=C([C])[C][C]([C])[C]1[O];143.068:[C](=[C])[C]([C]OC([C])=O)[C][O];153.0177:C(=[C])([C][C]O[C]=O)C(=O)O[C];155.0352:C(=[C])([C][C]O[C]=O)C(=O)O[C];165.0238:C(=[C])([C]([C]OC([C])=O)[C][O])[C]=O;181.0491:C(=[C])([C]([C]OC([C])=O)[C])C(=O)O[C];195.0653:C(=[C])([C]([C]([C])OC([C])=O)[C])C(=O)O[C];197.116:[C]([C]=[C][C])[C]([C]([C])[C][C]OC([C])=O)[O];209.0809:C(=[C])([C]1[C]([C][C]([C])[C][C]1[O])[O])C(=O)O[C];267.089:C(=[C])([C]1[C]([C]C([C])([C][O])[C][C]1[O])O[C]=O)C(=O)O[C];295.1943:[C][C]=C([C])[C]1[C]([C](C(=[C])C(=O)O[C])[C]([C][C]1[C])O[C][C])[O];311.1867:[C]1[C]=C([C])[C]2[C]([C]([C]C(=O)O[C])[C]([C]C2([C])[C]1[O])O[C][C])[O] 338.17293855199995 CNP0140811 C18H26O6 105.0692:[C8H9]+;121.1001:[C9H11+H]+H+;123.0804:[C8H12O-H]+;143.068:[C7H9O3+H]+H+;153.0177:[C7H7O4-2H]+;155.0352:[C7H7O4]+;165.0238:[C8H7O4-2H]+;181.0491:[C9H9O4]+;195.0653:[C10H11O4]+;197.116:[C11H17O3]+;209.0809:[C11H15O4-2H]+;267.089:[C13H17O6-2H]+;295.1943:[C17H24O4+2H]+H+;311.1867:[C17H24O5+2H]+H+ UHFFFAOYSA HQDWHPAIBWZEEH 237.2175875423835 105.0692_107.0;121.1001_159.4;123.0804_107.0;143.068_133.2;153.0177_154.6;155.0352_133.2;165.0238_104.7;181.0491_152.2;195.0653_130.8;197.116_123.7;209.0809_123.7;267.089_197.4;295.1943_183.2;311.1867_159.4 14 91 1472 1472_CNP0140811 0.005243254648068753 0.4684658506407094 InChI=1S/C19H22N4O2/c1-22(2)16-7-5-14(6-8-16)18-20-21-19(25-18)15-9-10-23(12-15)13-17-4-3-11-24-17/h3-8,11,15H,9-10,12-13H2,1-2H3 1861.0;1201.0;810.0;2077.0;348.0;1704.0;1977.0;1803.0;1860.0;958.0;2712.0;1226.0;1834.0 2 91.0538:[c]1[c]c([c][c][c]1)-[c];121.1001:[c]1[c][c][c][c]c1N([C])[C];123.0804:[C]1[C][C]([C]N1[C])[c]n[n];123.1159:[c]([c])[c][C]N1[C][C][C][C]1;135.1152:[c]([c][c])[c][C]N1[C][C][C][C]1;155.0352:[c]1[c]c([c][c][c]1)-c2nnc([C])o2;211.0786:[c]1[c]c([c][c][c]1)-c2nnc([C]3[C][C][N][C]3)o2;213.0422:[c]1[c][c]oc1[C][N][C][C]c2nnc(-[c][c])o2;241.0753:[c]1[c][c]oc1[C][N][C][C]([C])c2nnc(-c([c])[c])o2;253.0712:[c]1[c]c([c][c][c]1)-c2nnc([C]3[C][C]N([C]3)[C][c]o)o2;267.089:[c]1[c][c]oc1[C][N][C][C]c2nnc(-c3[c][c][c][c][c]3)o2;295.1943:[c]([c][c])[c][C]N1[C][C][C]([C]1)[c]o[c]-c2[c][c]c([c][c]2)N([C])[C];311.1867:[c]1[c][c]oc1[C]N2[C][C][C]([C]2)[c]o[c]-c3[c][c]c([c][c]3)N([C])[C] 338.174275944 CNP0010641 C19H22N4O2 91.0538:[C7H4+2H]+H+;121.1001:[C8H10N]+H+;123.0804:[C6H9N3]+;123.1159:[C8H11N+H]+H+;135.1152:[C9H12N]+H+;155.0352:[C9H5N2O-2H]+;211.0786:[C12H11N3O-2H]+;213.0422:[C11H9N3O2-2H]+;241.0753:[C13H12N3O2-H]+;253.0712:[C14H13N3O2-2H]+;267.089:[C15H12N3O2]+H+;295.1943:[C19H22N2O]+H+;311.1867:[C19H22N2O2]+H+ UHFFFAOYSA UFYUJCLHIAFSKJ 235.326072549042 91.0538_261.6;121.1001_159.4;123.0804_107.0;123.1159_111.8;135.1152_99.9;155.0352_133.2;211.0786_109.4;213.0422_261.6;241.0753_128.4;253.0712_123.7;267.089_197.4;295.1943_183.2;311.1867_159.4 13 91 1472 1472_CNP0010641 0.004854904570019052 0.4643534278116482 InChI=1S/C18H26O6/c1-11(2)16(20)23-9-18(22,10-24-17(21)12(3)4)14-7-6-13(5)8-15(14)19/h6-8,11-12,19,22H,9-10H2,1-5H3 696.0;696.0;1672.0;1772.0;1672.0;2067.0;808.0;1324.0;708.0;808.0;1672.0 2 81.0698:[c]([c]c([C])[c])[c];91.0538:[c]1[c]c([C])[c][c][c]1;143.068:[C]([C])([C])C(=O)O[C][C]([C])[O];195.0653:[c]1[c]c([C])[c]c(c1[C]([C]O[C]=O)[O])[O];197.116:[c]([c][c][C])[c][C]([C]OC([C]([C])[C])=O)[O];209.0809:[c]1[c]c([C])[c]c(c1C([C]O[C]=O)([C])[O])[O];241.0753:[C]([C])([C])C(=O)O[C]C([C]O[C]=O)(c([c])[c][O])[O];253.0712:[c]1[c]c([C])[c]c(c1C([C]O[C]=O)([C]O[C]=O)[O])[O];267.089:[c]([c])c(c([c])[O])C([C]O[C]=O)([C]OC([C]([C])[C])=O)[O];295.1943:[c]([c]c([C])[c])[c]C([C]O[C][C]([C])[C])([C]OC([C]([C])[C])=O)[O];311.1867:[c]([c]c([C])[c])[c]C([C]OC([C]([C])[C])=O)([C]OC([C]([C])[C])=O)[O] 338.172938552 CNP0331517 C18H26O6 81.0698:[C6H6+2H]+H+;91.0538:[C7H5+H]+H+;143.068:[C7H12O3-H]+;195.0653:[C10H10O4]+H+;197.116:[C11H15O3+H]+H+;209.0809:[C11H12O4]+H+;241.0753:[C11H14O6-H]+;253.0712:[C12H12O6]+H+;267.089:[C13H16O6-H]+;295.1943:[C17H25O4+H]+H+;311.1867:[C17H25O5+H]+H+ UHFFFAOYSA OQYPKKAXTUWISE 233.26026495239347 81.0698_185.5;91.0538_261.6;143.068_133.2;195.0653_130.8;197.116_123.7;209.0809_123.7;241.0753_128.4;253.0712_123.7;267.089_197.4;295.1943_183.2;311.1867_159.4 11 91 1472 1472_CNP0331517 0.005136450439185558 0.4620878407072217 InChI=1S/C21H23NO3/c1-13-14(2)21(24)25-20-15(3)19(23)17(10-18(13)20)12-22(4)11-16-8-6-5-7-9-16/h5-10,23H,11-12H2,1-4H3/p+1 796.0;1729.0;1684.0;305.0;1932.0;1772.0;305.0;2032.0;405.0;1201.0;708.0;708.0;348.0;1729.0 2 60.0807:[N+]([C])([C])[C];81.0698:[c]([c])c([c][c])[C];91.0538:[c]1[c][c][c]c([c]1)[C];105.0692:c([C])([c][C])[c][c][c][C];112.1202:[c]([c])c([c])[C][N+]([C])[C];121.1001:[c]1[c][c][c]c([c]1)[C][N+][C];123.0804:c([C])([c][C])[c]c([c][C])o;123.1159:[c]1[c][c][c]c([c]1)[C][N+][C];135.1152:[c]1[c][c][c]c([c]1)[C][N+]([C])[C];143.068:[c]1[c][c][c]c([c]1)[C][N+][C][c][c];197.116:[c]1[c][c][c]c([c]1)[C][N+]([C])[C]c([c])[c][c][C];267.089:[c]1[c][c][c]c([c]1)[C][N+][C]c2[c][c]c(c([C])c2[O])oc=O;295.1943:[c]1[c][c][c]c([c]1)[C][N+]([C])[C]c2[c]c(c([C])[c][C])[c]c([C])c2[O];311.1867:[c]1[c][c][c]c([c]1)[C][N+]([C])[C]c2[c]c(c([C])[c][C])c(c([C])c2[O])o 338.17507004809 CNP0033921 C21H24NO3+ 60.0807:[C3H8N+H]+H+;81.0698:[C6H6+2H]+H+;91.0538:[C7H7]+;105.0692:[C8H9]+;112.1202:[C7H11N+2H]+H+;121.1001:[C8H11N]+;123.0804:[C8H9O+H]+H+;123.1159:[C8H11N+H]+H+;135.1152:[C9H13N]+;143.068:[C10H11N-2H]+;197.116:[C14H16N-H]+;267.089:[C16H15NO3-2H]+;295.1943:[C20H24NO]+H+;311.1867:[C20H24NO2]+H+ UHFFFAOYSA BJEXHFQZHGWYSI 232.12218473891951 60.0807_261.6;81.0698_185.5;91.0538_261.6;105.0692_107.0;112.1202_111.8;121.1001_159.4;123.0804_107.0;123.1159_111.8;135.1152_99.9;143.068_133.2;197.116_123.7;267.089_197.4;295.1943_183.2;311.1867_159.4 14 91 1472 1472_CNP0033921 0.004927857402362885 0.450086675024395 InChI=1S/C18H26O6/c1-9-11(13(19)23-15(9,3)4)17(7,21)18(8,22)12-10(2)16(5,6)24-14(12)20/h21-22H,1-8H3 1420.0;1868.0;1056.0;708.0;808.0;708.0;1408.0;1868.0;1308.0;1256.0 2 81.0698:C([C])(=[C])[C]([C])[C];123.0804:C([C])(=[C][C]([C])[O])[C]([C])[C];143.068:C([C][C]([C])[O])(=O)O[C]([C])[C];181.0491:[C]([C])=C(C(=O)[O])C([C])(C([C])([C])[O])[O];197.116:C1([C])=C(C(=O)OC1([C])[C])C([C])([C][C])[O];209.0809:C1(=[C]C([C])([C])OC1=O)C([C])(C([C])([C])[O])[O];253.0712:C1(=[C]C([C])([C])OC1=O)C([C])(C([C])([C]C(=O)[O])[O])[O];267.089:[C]([C])=C(C(=O)[O])C([C])(C([C])([C]C(=O)O[C]([C])[C])[O])[O];295.1943:C([C])(=[C]C([C])(C([C])(C1=C([C])C([C])([C])OC1=O)[O])[O])[C]([C])[C];311.1867:C([C])(=[C]C([C])(C([C])(C1=C([C])C([C])([C])OC1=O)[O])[O])C([C])([C])[O] 338.172938552 CNP0301720 C18H26O6 81.0698:[C6H9]+;123.0804:[C8H13O-2H]+;143.068:[C7H10O3]+H+;181.0491:[C9H11O4-2H]+;197.116:[C11H15O3+H]+H+;209.0809:[C11H14O4-H]+;253.0712:[C12H14O6-H]+;267.089:[C13H17O6-2H]+;295.1943:[C17H26O4]+H+;311.1867:[C17H26O5]+H+ UHFFFAOYSA WSBJERHYNMJZCF 226.0935976342514 81.0698_185.5;123.0804_107.0;143.068_133.2;181.0491_152.2;197.116_123.7;209.0809_123.7;253.0712_123.7;267.089_197.4;295.1943_183.2;311.1867_159.4 10 91 1472 1472_CNP0301720 0.005082099128259321 0.4500255085485815 InChI=1S/C18H26O6/c1-11(2)16(20)23-9-13-6-7-14(15(19)8-13)18(5,22)10-24-17(21)12(3)4/h6-8,11-12,19,22H,9-10H2,1-5H3 696.0;696.0;1772.0;1672.0;2067.0;1324.0;1672.0;708.0;1572.0;1672.0;1967.0 2 123.0804:[C]([C])([C])[C]O[C]c([c])[c];143.068:[C]([C])C(=O)O[C]C([C])([c])[O];155.0352:c([c])([c][O])C([C])([C]O[C]=O)[O];181.0491:[c]([c])c(c([c])[O])C([C])([C]O[C]=O)[O];195.0653:[c]1[c][c][c]c(c1C([C])([C]O[C]=O)[O])[O];197.116:[c]([c][c])[c]C([C])([C]OC([C]([C])[C])=O)[O];209.0809:[c]1[c]c([c]c(c1C([C])([C])[O])[O])[C]O[C]=O;253.0712:[c]1[c]c([c]c(c1C([C])([C]O[C]=O)[O])[O])[C]O[C]=O;267.089:[C]([C])([C])C(=O)O[C]C([C])([c]c([c][c][C]O[C]=O)[O])[O];295.1943:[c]([c]c([c])[C]O[C][C]([C])[C])[c]C([C])([C]OC([C]([C])[C])=O)[O];311.1867:[c]([c]c([c])[C]OC([C]([C])[C])=O)[c]C([C])([C]OC([C]([C])[C])=O)[O] 338.172938552 CNP0185794 C18H26O6 123.0804:[C8H11O]+;143.068:[C7H10O3]+H+;155.0352:[C7H8O4-H]+;181.0491:[C9H10O4-H]+;195.0653:[C10H10O4]+H+;197.116:[C11H15O3+H]+H+;209.0809:[C11H12O4]+H+;253.0712:[C12H12O6]+H+;267.089:[C13H17O6-2H]+;295.1943:[C17H25O4+H]+H+;311.1867:[C17H25O5+H]+H+ UHFFFAOYSA KDNYWYODIQTBNM 226.06287166670188 123.0804_107.0;143.068_133.2;155.0352_133.2;181.0491_152.2;195.0653_130.8;197.116_123.7;209.0809_123.7;253.0712_123.7;267.089_197.4;295.1943_183.2;311.1867_159.4 11 91 1472 1472_CNP0185794 0.005374704532214528 0.4405314196858083 InChI=1S/C19H22N4O2/c1-25-13-6-7-16-15(10-13)12(11-21-16)8-9-20-19(24)18-14-4-2-3-5-17(14)22-23-18/h6-7,10-11,21H,2-5,8-9H2,1H3,(H,20,24)(H,22,23) 1225.0;1785.0;1674.0;1774.0;1381.0;1729.0;448.0;1785.0;1917.0;1056.0;2069.0;1326.0;665.0 2 81.0698:[C]1[C][C][c][c][C]1;91.0538:[C]1[C][C]c([c][C]1)[c];95.0866:[C]1[C][C]c([c][C]1)[c];121.1001:[C][C]c1[c]nc([c])c1[c];123.0804:[C]1[C][C]c2c([C]1)nn[c]2;143.068:[c]1[c][c][c]c2c([C][C])[c]nc12;195.0653:[c]1[c][c][c]c2c([C][C][N]C([c])=O)[c]nc12;211.0786:[c]1[c][c][c]c2c([C][C][N]C([c][n])=O)[c]nc12;241.0753:[c]1[c]c([c]c2c([C][C][N]C([c]n[n])=O)[c]nc12)[O];253.0712:[c]1[c]c([c]c2c([C][C][N]C(c([c])[n])=O)[c]nc12)O[C];267.089:[c]1[c]c([c]c2c([C][C][N]C(c3[c][c]nn3)=O)[c]nc12)[O];295.1943:[C]1[C][C]c([c][C]1)[c][C][N][C][C]c2[c]nc3[c][c]c([c]c23)O[C];311.1867:[C]1[C][C]c([c][C]1)[c]C([N][C][C]c2[c]nc3[c][c]c([c]c23)O[C])=O 338.174275944 CNP0106365 C19H22N4O2 81.0698:[C6H8]+H+;91.0538:[C7H8-H]+;95.0866:[C7H8+2H]+H+;121.1001:[C8H8N+2H]+H+;123.0804:[C7H9N2+H]+H+;143.068:[C10H8N]+H+;195.0653:[C12H9N2O-2H]+;211.0786:[C12H9N3O]+;241.0753:[C12H11N4O2-2H]+;253.0712:[C14H13N3O2-2H]+;267.089:[C14H11N4O2]+;295.1943:[C19H21N2O+H]+H+;311.1867:[C19H21N2O2+H]+H+ UHFFFAOYSA ZUZRYWABIBHGIK 221.29367314037952 81.0698_185.5;91.0538_261.6;95.0866_285.4;121.1001_159.4;123.0804_107.0;143.068_133.2;195.0653_130.8;211.0786_109.4;241.0753_128.4;253.0712_123.7;267.089_197.4;295.1943_183.2;311.1867_159.4 13 91 1472 1472_CNP0106365 0.004779401457278419 0.4389895894349656 InChI=1S/C18H26O6/c1-2-24-17(23)11-13-10-14(20)12-16(22)18(13)15(21)8-6-4-3-5-7-9-19/h10,12,19-20,22H,2-9,11H2,1H3 348.0;908.0;1224.0;1684.0;908.0;708.0;1584.0;908.0;908.0;808.0;2067.0;1324.0;1324.0;696.0 2 81.0698:[C]([C][C][C][C])[C];95.0866:[C]([C][C][C][C])[C][C];97.1014:[C]([C][C][C][C])[C][C];123.0804:[C]([C][C][C][C])[C][C][C]=O;143.068:[C]([C])OC([C][c][c][c][O])=O;153.0177:[c]([c]c([c][c][O])[O])[C]C(=O)[O];155.0352:[c]([c]c([c][c][O])[O])[C]C(=O)[O];165.0238:c1([c]c([c]c([c]1)[O])[O])[C]C(=O)[O];181.0491:c1([c]c([c]c([c]1)[O])[O])[C]C(=O)O[C];195.0653:[C]([C])OC([C]c1[c]c([c]c([c]1)[O])[O])=O;197.116:[C]([C][C][C][C][O])[C][C]C([c]c([c])[O])=O;209.0809:[C]([C])C(c1c([c]c([c]c1[O])[O])[C][C]=O)=O;295.1943:[C]([C])OC([C]c([c])c([C][C][C][C][C][C][C][C][O])c([c])[O])=O;311.1867:[C]([C])OC([C]c([c])c(C([C][C][C][C][C][C][C][O])=O)c([c])[O])=O 338.172938552 CNP0180779 C18H26O6 81.0698:[C6H11-2H]+;95.0866:[C7H13-2H]+;97.1014:[C7H13]+;123.0804:[C8H13O-2H]+;143.068:[C7H9O3+H]+H+;153.0177:[C7H6O4-H]+;155.0352:[C7H6O4]+H+;165.0238:[C8H6O4-H]+;181.0491:[C9H8O4]+H+;195.0653:[C10H11O4]+;197.116:[C11H17O3]+;209.0809:[C11H10O4+2H]+H+;295.1943:[C17H25O4+H]+H+;311.1867:[C17H25O5+H]+H+ UHFFFAOYSA FSTRTPBXQDEUQS 220.51916021276296 81.0698_185.5;95.0866_285.4;97.1014_123.7;123.0804_107.0;143.068_133.2;153.0177_154.6;155.0352_133.2;165.0238_104.7;181.0491_152.2;195.0653_130.8;197.116_123.7;209.0809_123.7;295.1943_183.2;311.1867_159.4 14 91 1472 1472_CNP0180779 0.00520844830194978 0.4389895894349656 InChI=1S/C18H26O6/c1-3-13(19)7-5-6-8-15(21)18-12(10-17(23)24-4-2)9-14(20)11-16(18)22/h9,11,13,19-20,22H,3-8,10H2,1-2H3 348.0;908.0;1224.0;1684.0;908.0;708.0;1584.0;908.0;908.0;808.0;2067.0;1324.0;1324.0;696.0 2 81.0698:[C]([C])[C][C][C][C];95.0866:[C]([C])[C][C][C][C][C];97.1014:[C]([C])[C][C][C][C][C];123.0804:[C]([C])[C][C][C][C][C][C]=O;143.068:[C]([C])OC([C][c][c][c][O])=O;153.0177:[c]([c]c([c][c][O])[O])[C]C(=O)[O];155.0352:[c]([c]c([c][c][O])[O])[C]C(=O)[O];165.0238:c1([c]c([c]c([c]1)[O])[O])[C]C(=O)[O];181.0491:c1([c]c([c]c([c]1)[O])[O])[C]C(=O)O[C];195.0653:[C]([C])OC([C]c1[c]c([c]c([c]1)[O])[O])=O;197.116:[C]([C])[C]([C][C][C][C]C([c]c([c])[O])=O)[O];209.0809:[C]([C])C(c1c([c]c([c]c1[O])[O])[C][C]=O)=O;295.1943:[C]([C])[C]([C][C][C][C][C]c(c([c])[C]C(=O)O[C][C])c([c])[O])[O];311.1867:[C]([C])[C]([C][C][C][C]C(c(c([c])[C]C(=O)O[C][C])c([c])[O])=O)[O] 338.172938552 CNP0193938 C18H26O6 81.0698:[C6H11-2H]+;95.0866:[C7H13-2H]+;97.1014:[C7H13]+;123.0804:[C8H13O-2H]+;143.068:[C7H9O3+H]+H+;153.0177:[C7H6O4-H]+;155.0352:[C7H6O4]+H+;165.0238:[C8H6O4-H]+;181.0491:[C9H8O4]+H+;195.0653:[C10H11O4]+;197.116:[C11H17O3]+;209.0809:[C11H10O4+2H]+H+;295.1943:[C17H25O4+H]+H+;311.1867:[C17H25O5+H]+H+ UHFFFAOYSA LSJSBKLACQOMAF 220.51916021276296 81.0698_185.5;95.0866_285.4;97.1014_123.7;123.0804_107.0;143.068_133.2;153.0177_154.6;155.0352_133.2;165.0238_104.7;181.0491_152.2;195.0653_130.8;197.116_123.7;209.0809_123.7;295.1943_183.2;311.1867_159.4 14 91 1472 1472_CNP0193938 0.005168288459829167 0.4389895894349656 InChI=1S/C18H26O6/c1-3-24-17(23)10-13-9-14(20)11-16(22)18(13)15(21)8-6-4-5-7-12(2)19/h9,11-12,19-20,22H,3-8,10H2,1-2H3 348.0;908.0;1224.0;1684.0;908.0;708.0;1584.0;908.0;908.0;808.0;2067.0;1324.0;1324.0;696.0 2 81.0698:[C]([C][C])[C][C][C];95.0866:[C]([C][C][C])[C][C][C];97.1014:[C]([C][C][C])[C][C][C];123.0804:[C]([C][C][C][C]=O)[C][C][C];143.068:[C]([C])OC([C][c][c][c][O])=O;153.0177:[c]([c]c([c][c][O])[O])[C]C(=O)[O];155.0352:[c]([c]c([c][c][O])[O])[C]C(=O)[O];165.0238:c1([c]c([c]c([c]1)[O])[O])[C]C(=O)[O];181.0491:c1([c]c([c]c([c]1)[O])[O])[C]C(=O)O[C];195.0653:[C]([C])OC([C]c1[c]c([c]c([c]1)[O])[O])=O;197.116:[C]([C][C][C]C([c]c([c])[O])=O)[C][C]([C])[O];209.0809:[C]([C])C(c1c([c]c([c]c1[O])[O])[C][C]=O)=O;295.1943:[C]([C])OC([C]c([c])c([C][C][C][C][C][C][C]([C])[O])c([c])[O])=O;311.1867:[C]([C])OC([C]c([c])c(C([C][C][C][C][C][C]([C])[O])=O)c([c])[O])=O 338.172938552 CNP0206194 C18H26O6 81.0698:[C6H11-2H]+;95.0866:[C7H13-2H]+;97.1014:[C7H13]+;123.0804:[C8H13O-2H]+;143.068:[C7H9O3+H]+H+;153.0177:[C7H6O4-H]+;155.0352:[C7H6O4]+H+;165.0238:[C8H6O4-H]+;181.0491:[C9H8O4]+H+;195.0653:[C10H11O4]+;197.116:[C11H17O3]+;209.0809:[C11H10O4+2H]+H+;295.1943:[C17H25O4+H]+H+;311.1867:[C17H25O5+H]+H+ UHFFFAOYSA KWCIEJXMYLWALF 220.51916021276296 81.0698_185.5;95.0866_285.4;97.1014_123.7;123.0804_107.0;143.068_133.2;153.0177_154.6;155.0352_133.2;165.0238_104.7;181.0491_152.2;195.0653_130.8;197.116_123.7;209.0809_123.7;295.1943_183.2;311.1867_159.4 14 91 1472 1472_CNP0206194 0.00520844830194978 0.4347821063893936 InChI=1S/C19H22N4O2/c24-17-7-3-6-16-13-8-12(10-23(16)17)9-22(11-13)19(25)18-14-4-1-2-5-15(14)20-21-18/h3,6-7,12-13H,1-2,4-5,8-11H2,(H,20,21) 1917.0;1225.0;1492.0;1396.0;1406.0;1774.0;653.0;2168.0;1596.0;1449.0;448.0;1856.0 2 81.0698:[C]1[C][C][c][c][C]1;91.0538:[c]([c][c])[c][C]([C])[C];95.0866:[C]1[C][C]c([c][C]1)[c];121.1001:[c]([c][c])c1[C][C][C][C]n1;123.0804:[C]1[C][C]c2c([C]1)nn[c]2;143.068:[c]1[c][c][c]n2[C][C][C][C]([C])c12;211.0786:[c]1[c][c][c]n2[C][C]3[C][C]([C]N([C]3)C([c])=O)c12;241.0753:[C]12[C][C]([C]N([C]1)C(c3[c][c]nn3)=O)[c]n([C]2)c=O;253.0712:[c]1[c][c]c(n2[C][C]3[C][C]([C]N([C]3)C(c([c])[n])=O)c12)=O;267.089:[c]1[c][c]c(n2[C][C][C]N([C][C]c12)C(c3[c][c]nn3)=O)=O;295.1943:[C]1[C][C]c2c([C]1)nnc2[C]N3[C][C]4[C][C]([C]3)c([c][c][c])n[C]4;311.1867:[C]1[C][C]c2c([C]1)nnc2C(N3[C][C]4[C][C]([C]3)c([c][c][c])n[C]4)=O 338.174275944 CNP0383952 C19H22N4O2 81.0698:[C6H8]+H+;91.0538:[C7H8-H]+;95.0866:[C7H8+2H]+H+;121.1001:[C8H9N+H]+H+;123.0804:[C7H9N2+H]+H+;143.068:[C10H11N-2H]+;211.0786:[C13H13N2O-2H]+;241.0753:[C12H11N4O2-2H]+;253.0712:[C14H13N3O2-2H]+;267.089:[C14H12N4O2-H]+;295.1943:[C18H22N4]+H+;311.1867:[C18H22N4O]+H+ UHFFFAOYSA QHEMHURHLYYFMQ 218.4056006884626 81.0698_185.5;91.0538_261.6;95.0866_285.4;121.1001_159.4;123.0804_107.0;143.068_133.2;211.0786_109.4;241.0753_128.4;253.0712_123.7;267.089_197.4;295.1943_183.2;311.1867_159.4 12 91 1472 1472_CNP0383952 0.004743750190762464 0.4180302724099171 InChI=1S/C21H24NO3/c1-19-10-15-13(6-8-22-15)20-7-2-3-11-4-5-12(19)9-14(21(11,19)20)16(17(20)23)18(24)25/h6,8,11-12,17,23H,2-5,7,9-10H2,1H3,(H,24,25)/q-1 1492.0;1492.0;1492.0;1392.0;1492.0;1756.0;1492.0;1656.0;1592.0;1592.0;1639.0;1639.0;1756.0;1756.0 2 81.0698:[C]([C][C][C])[C][C];95.0866:[C]([C])[C][C][C][C][C];97.1014:[C]([C])[C][C][C][C][C];112.1202:[C]([C][C])[C][C][C][C][C];121.1001:[C]1[C][C][C]2[C][C][C]1[C]2[C];135.1152:[C]1[C][C]([C])[C]2[C][C][C]1[C]2[C];143.068:[C][C][C][C][C]([C]C(=O)[O])[O];163.026:[c]1[c]c([c][n-]1)[C][C]([C]C(=O)[O])[O];197.116:[C]1[C][C][C]2c3[c][c][n-]c3[C][C]([C])[C]2[C]1[C];241.0753:[c]1[c]c2c([C][C]([C])[C]3[C]=C([C](C23[C])[O])C(=O)[O])[n-]1;253.0712:[c]1[c]c2c([C]C3([C])[C][C]C4=C([C]([C]2[C]43)[O])C(=O)[O])[n-]1;267.089:[c]1[c]c2c([C]C3([C])[C][C]C4=C([C](C2([C])[C]43)[O])C(=O)[O])[n-]1;295.1943:[C]1[C][C][C]2c3[c][c][n-]c3[C]C4([C])[C]5[C][C][C]1C42C([C]5)=[C][C][O];311.1867:[C]1[C][C]([C])C23C=4[C][C]1C3([C])[C]c5c([c][c][n-]5)C2([C])[C](C4[C][O])[O] 338.17616720790994 CNP0006455 C21H24NO3- 81.0698:[C6H10-H]+;95.0866:[C7H12-H]+;97.1014:[C7H12]+H+;112.1202:[C8H14+H]+H+;121.1001:[C9H11+H]+H+;135.1152:[C10H13+H]+H+;143.068:[C7H9O3+H]+H+;163.026:[C8H5NO3]+;197.116:[C14H16N-H]+;241.0753:[C14H12NO3-H]+;253.0712:[C15H13NO3-2H]+;267.089:[C16H15NO3-2H]+;295.1943:[C20H22NO+2H]+H+;311.1867:[C20H22NO2+2H]+H+ UHFFFAOYSA NBYAGQAHFSWZRJ 209.9905939318501 81.0698_185.5;95.0866_285.4;97.1014_123.7;112.1202_111.8;121.1001_159.4;135.1152_99.9;143.068_133.2;163.026_159.4;197.116_123.7;241.0753_128.4;253.0712_123.7;267.089_197.4;295.1943_183.2;311.1867_159.4 14 91 1472 1472_CNP0006455 0.004743604215548876 0.4100244014572423 InChI=1S/C16H26N4O2S/c1-13(21)20-5-3-16(22,4-6-20)14-12-23-15(17-14)11-19-9-7-18(2)8-10-19/h12,22H,3-11H2,1-2H3 1634.0;710.0;1690.0;1058.0;958.0;808.0;915.0;1591.0;1158.0;1596.0;753.0;753.0;1491.0 2 56.9643:[n][c]s;123.0804:[C]1[C][N][C][C]N1[C][c][n];143.068:[C]1[C][N][C][C]N1[C][c]s;153.0177:[C][C][C](c1[c]sc([C])n1)[O];155.0352:[C][C][C](c1[c]sc([C])n1)[O];181.0311:[C]1[C]C([C][C][N]1)(c2[c]s[c]n2)[O];181.0491:[C]1[C]C([C][C][N]1)(c2[c]s[c]n2)[O];195.0653:[C]1[C]C([C][C][N]1)(c2[c]sc([C])n2)[O];197.116:[C]1[C]C([C][C]N1C([C])=O)([c]n[c][C])[O];209.0809:[C]1[C][C]([C][C]N1C([C])=O)c2[c]s[c]n2;211.0786:[C]1[C]C([C][C][N]1)(c2[c]sc([C][N])n2)[O];241.0753:[C]1[C]C([C][C]N1[C]=O)(c2[c]sc([C][N])n2)[O];311.1867:[C]([C]C([C])(c1[c]sc([C]N2[C][C]N([C])[C][C]2)n1)[O])[N][C][C] 338.177647072 CNP0383283 C16H26N4O2S 56.9643:[CNS-H]+;123.0804:[C6H10N3-H]+;143.068:[C6H10N2S]+H+;153.0177:[C7H8NOS-H]+;155.0352:[C7H8NOS]+H+;181.0311:[C8H10N2OS-H]+;181.0491:[C8H10N2OS-H]+;195.0653:[C9H12N2OS-H]+;197.116:[C10H14N2O2+2H]+H+;209.0809:[C10H11N2OS+H]+H+;211.0786:[C9H12N3OS]+H+;241.0753:[C10H12N3O2S+2H]+H+;311.1867:[C15H24N4OS+2H]+H+ UHFFFAOYSA YKZPVNRBUQBUMS 205.968977060416 56.9643_123.7;123.0804_107.0;143.068_133.2;153.0177_154.6;155.0352_133.2;181.0311_95.1;181.0491_152.2;195.0653_130.8;197.116_123.7;209.0809_123.7;211.0786_109.4;241.0753_128.4;311.1867_159.4 13 91 1472 1472_CNP0383283 0.00465861773677008 0.385938013161386 InChI=1S/C18H26O6/c1-7-13-8(2)14(19)10(4)17(24-13)11(5)15(20)9(3)16(21)12(6)18(22)23/h9,11-12,16,21H,7H2,1-6H3,(H,22,23) 1256.0;1256.0;1451.0;1056.0;1256.0;696.0;1915.0;1256.0;808.0;972.0 2 81.0698:[C]([C])[c]c([C])[c];105.0692:[C]([C])[c]c([C])[c][c][C];123.0804:[C]([C])[c]c([C])c([c][C])=O;143.068:[C]([C])([C]=O)[C][C]([C])C(=O)[O];195.0653:[C]([C])(C([C]([C])c(c([C])c=O)o)=O)[C][O];197.116:[C]([C])(C([C]([C])c([c][C])o)=O)[C]([C][C])[O];209.0809:[c]([C])[c][C]([C])C([C][C]([C]([C])C(=O)[O])[O])=O;253.0712:c([C])(c=O)c([C]([C])C([C][C]([C]([C])C(=O)[O])[O])=O)o;295.1943:[C]([C])c([c][C])oc([c][C])[C]([C])C([C]([C])[C][C]([C])C(=O)[O])=O;311.1867:[C]([C])c([c][C])oc([c][C])[C]([C])C([C]([C])[C]([C]([C])C(=O)[O])[O])=O 338.172938552 CNP0297408 C18H26O6 81.0698:[C6H8]+H+;105.0692:[C8H11-2H]+;123.0804:[C8H11O]+;143.068:[C7H9O3+H]+H+;195.0653:[C10H13O4-2H]+;197.116:[C11H16O3]+H+;209.0809:[C11H15O4-2H]+;253.0712:[C12H15O6-2H]+;295.1943:[C17H24O4+2H]+H+;311.1867:[C17H26O5]+H+ UHFFFAOYSA KDBDGPBVVUIYNX 193.86957824233164 81.0698_185.5;105.0692_107.0;123.0804_107.0;143.068_133.2;195.0653_130.8;197.116_123.7;209.0809_123.7;253.0712_123.7;295.1943_183.2;311.1867_159.4 10 91 1472 1472_CNP0297408 0.005044040244710051 0.3536115372161733 InChI=1S/C18H26O6/c1-9-5-14-11(12(8-22-4)17(20)24-14)6-13-16(9)15(23-10(2)19)7-18(13,3)21/h11-16,21H,1,5-8H2,2-4H3 1392.0;1492.0;696.0;708.0;708.0;696.0;1492.0;1056.0 2 81.0698:C(=[C])([C])[C][C][C];123.0804:[C](=[C])[C]1[C]C([C])([C][C]1)[O];143.068:[C]1([C]O[C])[C][C]([C])OC1=O;181.0491:C(=[C])([C][C]O[C]=O)[C][C]OC([C])=O;195.0653:C(=[C])([C][C]O[C]=O)[C][C]([C])OC([C])=O;197.116:[C](=[C])[C]1[C]([C])C([C])([C][C]1OC([C])=O)[O];295.1943:C1(=[C])[C][C][C]([C][C]2[C]1[C]([C]C2([C])[O])OC([C])=O)[C][C]O[C];311.1867:C1(=[C])[C][C]([C]([C][C]2[C]1[C]([C]C2([C])[O])OC([C])=O)[C][C]O[C])[O] 338.172938552 CNP0116246 C18H26O6 81.0698:[C6H8]+H+;123.0804:[C8H11O]+;143.068:[C7H10O3]+H+;181.0491:[C9H10O4-H]+;195.0653:[C10H12O4-H]+;197.116:[C11H16O3]+H+;295.1943:[C17H26O4]+H+;311.1867:[C17H26O5]+H+ UHFFFAOYSA KZIDPEQFJTXYLP 177.6309076687269 81.0698_185.5;123.0804_107.0;143.068_133.2;181.0491_152.2;195.0653_130.8;197.116_123.7;295.1943_183.2;311.1867_159.4 8 91 1472 1472_CNP0116246 0.0047471347638605894 0.3520254815422718 InChI=1S/C18H26O6/c1-16(10-15(23)24)11-4-5-13(20)18(3,9-7-14(21)22)17(11,2)8-6-12(16)19/h11H,4-10H2,1-3H3,(H,21,22)(H,23,24) 1592.0;696.0;1256.0;696.0;1492.0;696.0;1592.0;1044.0 2 123.0804:[C]1[C]C([C]([C])[C][C]1[C])=O;143.068:[C]([C]C(=O)[O])[C]([C])C([C])=O;181.0491:[C]([C][C]C([C])([C]C(=O)[O])[C]=O)[C]=O;195.0653:[C]([C][C]C([C])([C]C(=O)[O])C([C])=O)[C]=O;197.116:[C]1[C]C(C([C])([C]C(=O)[O])[C]([C])[C]1[C])=O;209.0809:[C]([C][C](C([C])([C]C(=O)[O])[C]=O)[C][C])[C]=O;295.1943:[C]1[C][C]([C]([C])[C]C(=O)[O])C([C])([C][C])C([C])([C][C][C]=O)C1=O;311.1867:[C]1[C][C]([C]([C])[C]C(=O)[O])C([C])([C][C])C([C])([C][C]C(=O)[O])C1=O 338.17293855199995 CNP0330099 C18H26O6 123.0804:[C8H11O]+;143.068:[C7H10O3]+H+;181.0491:[C9H11O4-2H]+;195.0653:[C10H13O4-2H]+;197.116:[C11H16O3]+H+;209.0809:[C11H14O4-H]+;295.1943:[C17H24O4+2H]+H+;311.1867:[C17H26O5]+H+ UHFFFAOYSA BCIWTQUZPKBBFJ 176.83417883123985 123.0804_107.0;143.068_133.2;181.0491_152.2;195.0653_130.8;197.116_123.7;209.0809_123.7;295.1943_183.2;311.1867_159.4 8 91 1472 1472_CNP0330099 0.004603089268153478 0.3503433352921689 InChI=1S/C19H22N4O2/c24-19-16-9-14(11-22(16)12-18-20-7-8-21-18)25-17-4-2-1-3-15(17)23(19)10-13-5-6-13/h1-4,7-8,13-14,16H,5-6,9-12H2,(H,20,21) 1463.0;1158.0;1113.0;1113.0;653.0;1977.0;1877.0;1613.0;1631.0 2 121.1001:[c][c][c][c][N][C][C]([C])[C];123.0804:[c]1[c]nc([C][N][C][C])n1;133.0144:[c]1[c][c]c(c([c]1)[O])[N][C]=O;135.1152:[c]([c][c][c][N][C][C]([C])[C])[c];197.116:[C]1[C][C]1[C][N]C([C]2[C][C]([C]N2[C])[O])=O;241.0753:[c]1[c][c]c2c([c]1)O[C]3[C][C](C([N]2)=O)N([C]3)[C][c][n];253.0712:[c]1[c][c][c]c([c]1)O[C][C][C]([C]=O)[N][C]c2n[c][c]n2;267.089:[c]1[c][c]c2c([c]1)O[C][C][C](C([N]2)=O)[N][C]c3n[c][c]n3;311.1867:[c]1[c][c]c(c([c]1)O[C]2[C][C]N([C]2)[C]c3n[c][c]n3)[N][C][C]4[C][C]4 338.174275944 CNP0105628 C19H22N4O2 121.1001:[C8H10N]+H+;123.0804:[C6H8N3]+H+;133.0144:[C7H4NO2-H]+;135.1152:[C9H11N+H]+H+;197.116:[C10H15N2O2+H]+H+;241.0753:[C13H12N3O2-H]+;253.0712:[C14H13N3O2-2H]+;267.089:[C14H13N4O2-2H]+;311.1867:[C18H22N4O]+H+ UHFFFAOYSA VPXLRDWTQAPCIV 175.9891804819505 121.1001_159.4;123.0804_107.0;133.0144_104.7;135.1152_99.9;197.116_123.7;241.0753_128.4;253.0712_123.7;267.089_197.4;311.1867_159.4 9 91 1472 1472_CNP0105628 0.004440359223211176 0.3125695022443698 InChI=1S/C21H23FN2O/c1-2-3-17-6-9-20(25)24-13-16-10-18(21(17)24)14-23(12-16)11-15-4-7-19(22)8-5-15/h2-9,16,18H,10-14H2,1H3 1060.0;1224.0;1553.0;789.0;653.0;1380.0;1349.0;1101.0;1337.0;1222.0;1877.0 2 81.0698:[C]([C])=[C][c][c][c];91.0538:[c]1[c]c([c][c][c]1)[C];105.0692:[C]([C])=[C]c([c][c])[c][C];112.1202:[C]1([C][C][C]N([C])[C]1)[C];121.1001:[c]1[c]c([c][c][c]1)[C][N][C];123.0804:[C]12[C][C]([C][N][C]1)[c]n[C]2;123.1159:[c][C]N1[C][C]([C][C][C]1)[C];135.1152:[c]1[c]c([c][c][c]1)[C]N([C])[C];197.116:[C]([C])=[C]c1[c][c][c]n2[C][C]([C][C]([C])c12)[C];295.1943:[C]([C])=[C]c1[c][c]c(n2[C][C]3[C][C]([C]N([C]c([c])[c][c])[C]3)c12)=O;311.1867:[C]([C])=[C]c([c][c])c1[C]2[C][C]([C]N([C]c3[c][c]c([c][c]3)F)[C]2)[C]n1 338.179441576 CNP0060898 C21H23FN2O 81.0698:[C6H7+H]+H+;91.0538:[C7H6]+H+;105.0692:[C8H8]+H+;112.1202:[C7H12N+H]+H+;121.1001:[C8H8N+2H]+H+;123.0804:[C7H10N2]+H+;123.1159:[C8H12N]+H+;135.1152:[C9H10N+2H]+H+;197.116:[C14H17N-2H]+;295.1943:[C19H22N2O]+H+;311.1867:[C20H23FN2]+H+ UHFFFAOYSA RSPJAFMLZXXEFZ 157.01412015662635 81.0698_185.5;91.0538_261.6;105.0692_107.0;112.1202_111.8;121.1001_159.4;123.0804_107.0;123.1159_111.8;135.1152_99.9;197.116_123.7;295.1943_183.2;311.1867_159.4 11 91 1472 1472_CNP0060898 0.004311449680848209 0.2834473456482022 InChI=1S/C21H23NO3/c23-19(17-6-7-20-21(14-17)25-13-12-24-20)9-11-22-10-8-18(15-22)16-4-2-1-3-5-16/h1-7,14,18H,8-13,15H2/p+1 1201.0;1834.0;2167.0;696.0;1934.0;653.0;1672.0;1058.0;1572.0;1651.0;1268.0;1573.0;1058.0 2 60.0807:[C]([C])[N+][C];81.0698:[C][C][C]([C])[c][c];91.0538:[c]1[c][c][c]c([c]1)[C];95.0866:[c]([c])[c][C]([C][C])[C];105.0692:[c]1[c][c][c]c([c]1)[C][C];112.1202:[C]1[C][C]([C][N+]1[C][C])[c];121.1001:[c]1[c][c][c]c([c]1)[C][C][N+];123.1159:[c]([c])[c][C]1[C][C][N+]([C])[C]1;132.9948:[c]1[c]c([c]c(c1[O])[O])[C]=O;135.1152:[c]1[c][c][c]c([c]1)[C]([C])[C][N+];197.116:[c]1[c][c][c]c([c]1)[C]2[C][C][N+]([C][C][C][c])[C]2;295.1943:[c]1[c][c][c]c([c]1)[C]2[C][C][N+]([C][C][C]c3[c][c][c]c([c]3)O[C])[C]2;311.1867:[c]1[c][c][c]c([c]1)[C]([C])[C][N+][C][C]C(c2[c][c][c]c([c]2)O[C][C])=O 338.17507004809 CNP0237670 C21H24NO3+ 60.0807:[C3H7N+2H]+H+;81.0698:[C6H8]+H+;91.0538:[C7H6]+H+;95.0866:[C7H9+H]+H+;105.0692:[C8H8]+H+;112.1202:[C7H12N+H]+H+;121.1001:[C8H9N+H]+H+;123.1159:[C8H12N]+H+;132.9948:[C7H3O3-2H]+;135.1152:[C9H11N+H]+H+;197.116:[C14H17N-2H]+;295.1943:[C20H22NO+2H]+H+;311.1867:[C20H22NO2+2H]+H+ UHFFFAOYSA GZIISXIDAZYOLI 142.38508641476162 60.0807_261.6;81.0698_185.5;91.0538_261.6;95.0866_285.4;105.0692_107.0;112.1202_111.8;121.1001_159.4;123.1159_111.8;132.9948_121.3;135.1152_99.9;197.116_123.7;295.1943_183.2;311.1867_159.4 13 91 1472 1472_CNP0237670 0.004351562063352423 0.2707618143010089 InChI=1S/C16H26N4O2S/c1-16(2)13-19(23(3,21)22)12-15-11-18(7-8-20(15)16)10-14-5-4-6-17-9-14/h4-6,9,15H,7-8,10-13H2,1-3H3 882.0;1731.0;982.0;1375.0;1306.0;1836.0;1158.0;1527.0;1463.0 2 81.0698:[c]([c][c])c([c])[C];112.1202:[C]([C])N([C])C([C])([C])[C];121.1001:[c]([c][c])c([c])[C][N][C][C];123.0804:[C]1([C])[C][N][C]C([C])([C])[N]1;123.1159:[C]([C])([C])N([C])C([C])([C])[C];133.0144:[C]([C])([C])[C][N][S](=O)=O;241.0753:[c]([c])n[c]c([c])[C][N][C][C][C][N]S([C])(=O)=O;267.089:[c]1[c][c]n[c]c1[C]N2[C][C][N][C]([C]2)[C][N][S](=O)=O;311.1867:[c]1[c][c]n[c]c1[C][N][C][C]2[C]N([C]C([C])([C])N2[C])S([C])=O 338.177647072 CNP0017228 C16H26N4O2S 81.0698:[C6H6+2H]+H+;112.1202:[C7H13N]+H+;121.1001:[C8H10N]+H+;123.0804:[C7H13N2-2H]+;123.1159:[C8H15N-2H]+;133.0144:[C4H8NO2S-H]+;241.0753:[C10H14N3O2S]+H+;267.089:[C11H15N4O2S]+;311.1867:[C15H24N4OS+2H]+H+ UHFFFAOYSA XFAMJUDTBZIOOK 136.01271953668518 81.0698_185.5;112.1202_111.8;121.1001_159.4;123.0804_107.0;123.1159_111.8;133.0144_104.7;241.0753_128.4;267.089_197.4;311.1867_159.4 9 91 1472 1472_CNP0017228 0.00410920781735501 0.2707618143010089 InChI=1S/C16H26N4O2S/c1-16(2)13-19(23(3,21)22)12-15-11-18(8-9-20(15)16)10-14-6-4-5-7-17-14/h4-7,15H,8-13H2,1-3H3 882.0;1731.0;982.0;1375.0;1306.0;1836.0;1158.0;1527.0;1463.0 2 81.0698:[c]([c][c][c][C])[c];112.1202:[C]([C])N([C])C([C])([C])[C];121.1001:[c]([c][c][c][C][N][C][C])[c];123.0804:[C]1([C])[C][N][C]C([C])([C])[N]1;123.1159:[C]([C])([C])N([C])C([C])([C])[C];133.0144:[C]([C])([C])[C][N][S](=O)=O;241.0753:[c]([c])c([C][N][C][C][C][N]S([C])(=O)=O)n[c][c];267.089:[c]1[c][c]c([C]N2[C][C][N][C]([C]2)[C][N][S](=O)=O)n[c]1;311.1867:[c]1[c][c]c([C][N][C][C]2[C]N([C]C([C])([C])N2[C])S([C])=O)n[c]1 338.177647072 CNP0127518 C16H26N4O2S 81.0698:[C6H6+2H]+H+;112.1202:[C7H13N]+H+;121.1001:[C8H10N]+H+;123.0804:[C7H13N2-2H]+;123.1159:[C8H15N-2H]+;133.0144:[C4H8NO2S-H]+;241.0753:[C10H14N3O2S]+H+;267.089:[C11H15N4O2S]+;311.1867:[C15H24N4OS+2H]+H+ UHFFFAOYSA OIKCOHUJTRSCFI 136.01271953668518 81.0698_185.5;112.1202_111.8;121.1001_159.4;123.0804_107.0;123.1159_111.8;133.0144_104.7;241.0753_128.4;267.089_197.4;311.1867_159.4 9 91 1472 1472_CNP0127518 0.004114794334281447 0.2554303009531753 InChI=1S/C19H22N4O2/c24-14-16(13-15-7-2-1-3-8-15)20-19(25)11-6-10-18-22-21-17-9-4-5-12-23(17)18/h1-5,7-9,12,16,24H,6,10-11,13-14H2,(H,20,25) 1772.0;1673.0;1786.0;348.0;1226.0;653.0;1774.0;1161.0;1529.0 2 81.0698:[c]([c])c([c][c])[C];91.0538:[c]1[c][c][c]c([c]1)[C];105.0692:[c]1[c][c][c]c([c]1)[C][C];121.1001:[c]1[c][c][c]c([c]1)[C][C][N];123.0804:[c]([c])c([c][c])[C][C][C][O];135.1152:[c]1[c][c][c]n([c]1)[c][C][C][C];197.116:[C]([C][C]C(=N[C][C][O])[O])c1nn[c]n1;295.1943:[c]1[c][c][c]c([c]1)[C][C]([C])N=C([C][C][C][c]n2[c][c][c][c][c]2)[O];311.1867:[c]1[c][c][c]c([c]1)[C][C]([C][O])N=C([C][C][C][c]n2[c][c][c][c][c]2)[O] 338.174275944 CNP0410038 C19H22N4O2 81.0698:[C6H6+2H]+H+;91.0538:[C7H7]+;105.0692:[C8H8]+H+;121.1001:[C8H8N+2H]+H+;123.0804:[C8H10O]+H+;135.1152:[C9H10N+2H]+H+;197.116:[C8H11N4O2+H]+H+;295.1943:[C19H20N2O+2H]+H+;311.1867:[C19H22N2O2]+H+ UHFFFAOYSA WCBWDRUVUOIUSR 128.31118736001866 81.0698_185.5;91.0538_261.6;105.0692_107.0;121.1001_159.4;123.0804_107.0;135.1152_99.9;197.116_123.7;295.1943_183.2;311.1867_159.4 9 91 1472 1472_CNP0410038 0.004123687694746328 0.2137807000748661 InChI=1S/C19H22N4O2/c1-13-4-3-7-21-17(13)10-20-9-14-11-25-12-19-22-16-8-15(24-2)5-6-18(16)23(14)19/h3-8,14,20H,9-12H2,1-2H3 1630.0;1631.0;1731.0;2044.0;1890.0;2090.0;1225.0;1574.0;405.0;1674.0;1785.0 2 81.0698:[c]([c])c([C])[c][C];91.0538:[c]([c][c])c([C])[c][C];95.0866:[c]([c][c])c([C])[c][C];112.1202:[c]([C])[c][C][N][C][C][C];121.1001:[c]([c][c])c([C])[c][C][N][C];123.0804:[c]1[c][c]nc([C][N])c1[C];123.1159:[c]([c][c])c([C])[c][C][N][C];135.1152:[c]([c])c([C])[c][C][N][C][C][C];159.0118:[c]1[c]c([c]c2c1nc([C][O])n2)[O];241.0753:[c]1[c]c([c]c2c1n3[C]([C][N][C][c])[C]O[C]c3n2)[O];311.1867:[c]1[c]c([c]c2c1n([C]([C][N][C]c(c([C])[c])n[c])[C])c([C])n2)O[C] 338.174275944 CNP0239514 C19H22N4O2 81.0698:[C6H7+H]+H+;91.0538:[C7H8-H]+;95.0866:[C7H8+2H]+H+;112.1202:[C7H11N+2H]+H+;121.1001:[C8H11N]+;123.0804:[C7H9N2+H]+H+;123.1159:[C8H11N+H]+H+;135.1152:[C9H13N]+;159.0118:[C8H5N2O2-2H]+;241.0753:[C13H13N3O2-2H]+;311.1867:[C18H21N4O+H]+H+ UHFFFAOYSA XUJUMCASGVNNAW 107.38919916275148 81.0698_185.5;91.0538_261.6;95.0866_285.4;112.1202_111.8;121.1001_159.4;123.0804_107.0;123.1159_111.8;135.1152_99.9;159.0118_104.7;241.0753_128.4;311.1867_159.4 11 91 1472 1472_CNP0239514 0.003976244446012556 0.2040566919203833 InChI=1S/C18H26O6/c1-8-18(9-22-15(19)12(2)3,10-23-16(20)13(4)5)11-24-17(21)14(6)7/h2,4,6,8-11H2,1,3,5,7H3 796.0;1555.0;796.0 2 209.0809:C(=[C])([C])C(=O)O[C][C][C]OC(C(=[C])[C])=O;267.089:C(=[C])([C])C(=O)O[C][C]([C]O[C]=O)[C]OC(C(=[C])[C])=O;311.1867:[C]([C])C([C]O[C][C][C])([C]OC(C(=[C])[C])=O)[C]OC(C(=[C])[C])=O 338.172938552 CNP0384882 C18H26O6 209.0809:[C11H14O4-H]+;267.089:[C13H16O6-H]+;311.1867:[C17H24O5+2H]+H+ UHFFFAOYSA OKKRPWIIYQTPQF 102.50450448265984 209.0809_123.7;267.089_197.4;311.1867_159.4 3 91 1472 1472_CNP0384882 0.004005462262695418 0.173247439152041 InChI=1S/C19H22N4O2/c1-25-15-8-6-14(7-9-15)10-11-21-19-22-17-5-3-2-4-16(17)18(23-19)20-12-13-24/h2-9,24H,10-13H2,1H3,(H2,20,21,22,23) 1629.0;1877.0;808.0;1729.0;765.0;1729.0;2077.0;1070.0;2034.0;448.0 2 81.0698:[c][c]c([c])[C][C];91.0538:[c]1[c]c([c][c][c]1)[C];95.0866:[c][c]c([c][c])[C][C];105.0692:[c]1[c]c([c][c][c]1)[C][C];121.1001:[c][c]c([c][c])[C][C]N=[c];123.0804:[c]1[c]c([c][c]c1O[C])[C];143.068:[c]1[c][c]c([c][c]1)c(=N[C][C])[n];197.116:[c]1[c][c][c]c([c]1)nc=N[C][C]c([c])[c][c];209.0809:[c]1[c][c]c2c([c]1)nc(=N[C][C][c][c])nc2=[N];211.0786:[c]1[c]c([c][c]c1O[C])[C][C]N=cn[c][c][c] 338.174275944 CNP0396406 C19H22N4O2 81.0698:[C6H7+H]+H+;91.0538:[C7H5+H]+H+;95.0866:[C7H8+2H]+H+;105.0692:[C8H7+H]+H+;121.1001:[C8H8N+2H]+H+;123.0804:[C8H9O+H]+H+;143.068:[C9H8N2-H]+;197.116:[C13H12N2]+H+;209.0809:[C12H11N4-2H]+;211.0786:[C13H13N2O-2H]+ UHFFFAOYSA LENYCACZQKQLFL 87.02798588001518 81.0698_185.5;91.0538_261.6;95.0866_285.4;105.0692_107.0;121.1001_159.4;123.0804_107.0;143.068_133.2;197.116_123.7;209.0809_123.7;211.0786_109.4 10 91 1472 1472_CNP0396406 0.0038278842547877973 0.1556669450416408 InChI=1S/C19H22N4O2/c1-13-3-5-17-16(7-13)22-18-12-25-11-15(23(17)18)10-20-8-14-4-6-19(24-2)21-9-14/h3-7,9,15,20H,8,10-12H2,1-2H3 1977.0;1226.0;2044.0;765.0;1890.0;1890.0;1990.0 2 91.0538:[c]1[c]c([C])[c][c][c]1;121.1001:[c][c]c([C][N][C][C][C])[c];123.0804:c([c])([C][N][C][C][C])[c][n];123.1159:[c][c]c([C][N][C][C][C])[c];143.068:[c]1[c]c([C])[c]c2c1nc([C])n2;197.116:[c]([C][N][C][C][C]O[C])[c]nc([c])O[C];311.1867:[c]1[c]c([C][N][C][C]([C])n2c([c])c([c][c][C])nc2[C])[c]nc1O[C] 338.174275944 CNP0014389 C19H22N4O2 91.0538:[C7H6]+H+;121.1001:[C8H11N]+;123.0804:[C7H10N2]+H+;123.1159:[C8H11N+H]+H+;143.068:[C9H8N2-H]+;197.116:[C10H15N2O2+H]+H+;311.1867:[C18H21N4O+H]+H+ UHFFFAOYSA MSFVSJAVXXBNSB 78.19671541107112 91.0538_261.6;121.1001_159.4;123.0804_107.0;123.1159_111.8;143.068_133.2;197.116_123.7;311.1867_159.4 7 91 1472 1472_CNP0014389 0.003770843347397546 0.1556669450416408 InChI=1S/C19H22N4O2/c1-13-6-7-16-17(8-13)23-15(11-25-12-18(23)22-16)10-20-9-14-4-3-5-19(21-14)24-2/h3-8,15,20H,9-12H2,1-2H3 1977.0;1226.0;2044.0;765.0;1890.0;1890.0;1990.0 2 91.0538:[c]1[c]c([C])[c][c][c]1;121.1001:[c]([c][c])[c][C][N][C][C][C];123.0804:[c]([c])c([C][N][C][C][C])[n];123.1159:[c]([c][c])[c][C][N][C][C][C];143.068:[c]1[c]c([C])[c]c2c1nc([C])n2;197.116:c([c])([C][N][C][C][C]O[C])nc([c])O[C];311.1867:[c]1[c]c([C])[c]c2c1nc([C])n2[C]([C][N][C]c([c])nc([c])O[C])[C] 338.174275944 CNP0113911 C19H22N4O2 91.0538:[C7H6]+H+;121.1001:[C8H11N]+;123.0804:[C7H10N2]+H+;123.1159:[C8H11N+H]+H+;143.068:[C9H8N2-H]+;197.116:[C10H15N2O2+H]+H+;311.1867:[C18H21N4O+H]+H+ UHFFFAOYSA MMKYNYWEJYJMOA 78.19671541107112 91.0538_261.6;121.1001_159.4;123.0804_107.0;123.1159_111.8;143.068_133.2;197.116_123.7;311.1867_159.4 7 91 1472 1472_CNP0113911 0.003769602607045526 0.1556669450416408 InChI=1S/C19H22N4O2/c1-13-6-7-17-16(8-13)22-18-12-25-11-15(23(17)18)10-20-9-14-4-3-5-19(21-14)24-2/h3-8,15,20H,9-12H2,1-2H3 1977.0;1226.0;2044.0;765.0;1890.0;1890.0;1990.0 2 91.0538:[c]1[c]c([C])[c][c][c]1;121.1001:[c]([c][c])[c][C][N][C][C][C];123.0804:[c]([c])c([C][N][C][C][C])[n];123.1159:[c]([c][c])[c][C][N][C][C][C];143.068:[c]1[c]c([C])[c]c2c1nc([C])n2;197.116:c([c])([C][N][C][C][C]O[C])nc([c])O[C];311.1867:[c]1[c]c([C])[c]c2c1n([C]([C][N][C]c([c])nc([c])O[C])[C])c([C])n2 338.174275944 CNP0229588 C19H22N4O2 91.0538:[C7H6]+H+;121.1001:[C8H11N]+;123.0804:[C7H10N2]+H+;123.1159:[C8H11N+H]+H+;143.068:[C9H8N2-H]+;197.116:[C10H15N2O2+H]+H+;311.1867:[C18H21N4O+H]+H+ UHFFFAOYSA JZVRWEJWKHCVBH 78.19671541107112 91.0538_261.6;121.1001_159.4;123.0804_107.0;123.1159_111.8;143.068_133.2;197.116_123.7;311.1867_159.4 7 91 1472 1472_CNP0229588 0.003767638763204113 0.145922998232791 InChI=1S/C19H22N4O2/c1-13-5-6-17-16(8-13)22-18-12-25-11-15(23(17)18)10-20-9-14-4-3-7-21-19(14)24-2/h3-8,15,20H,9-12H2,1-2H3 1977.0;1226.0;2044.0;765.0;1890.0;1990.0 2 91.0538:[c]1[c]c([C])[c][c][c]1;121.1001:[c]([c][c])[c][C][N][C][C][C];123.1159:[c]([c][c])[c][C][N][C][C][C];143.068:[c]1[c]c([C])[c]c2c1nc([C])n2;197.116:c([c])([C][N][C][C][C]O[C])c(n[c])O[C];311.1867:[c]1[c]c([C])[c]c2c1n([C]([C][N][C]c([c])c(n[c])O[C])[C])c([C])n2 338.174275944 CNP0014274 C19H22N4O2 91.0538:[C7H6]+H+;121.1001:[C8H11N]+;123.1159:[C8H11N+H]+H+;143.068:[C9H8N2-H]+;197.116:[C10H15N2O2+H]+H+;311.1867:[C18H21N4O+H]+H+ UHFFFAOYSA KINMROOETBNGAG 73.30200487770503 91.0538_261.6;121.1001_159.4;123.1159_111.8;143.068_133.2;197.116_123.7;311.1867_159.4 6 91 1472 1472_CNP0014274 0.0037391310725590167 0.145922998232791 InChI=1S/C19H22N4O2/c1-13-5-6-16-17(8-13)23-15(11-25-12-18(23)22-16)10-20-9-14-4-3-7-21-19(14)24-2/h3-8,15,20H,9-12H2,1-2H3 1977.0;1226.0;2044.0;765.0;1890.0;1990.0 2 91.0538:[c]1[c]c([C])[c][c][c]1;121.1001:[c]([c][c])[c][C][N][C][C][C];123.1159:[c]([c][c])[c][C][N][C][C][C];143.068:[c]1[c]c([C])[c]c2c1nc([C])n2;197.116:c([c])([C][N][C][C][C]O[C])c(n[c])O[C];311.1867:[c]1[c]c([C])[c]c2c1nc([C])n2[C]([C][N][C]c([c])c(n[c])O[C])[C] 338.174275944 CNP0014349 C19H22N4O2 91.0538:[C7H6]+H+;121.1001:[C8H11N]+;123.1159:[C8H11N+H]+H+;143.068:[C9H8N2-H]+;197.116:[C10H15N2O2+H]+H+;311.1867:[C18H21N4O+H]+H+ UHFFFAOYSA KSZOKLLGXJPQNC 73.30200487770503 91.0538_261.6;121.1001_159.4;123.1159_111.8;143.068_133.2;197.116_123.7;311.1867_159.4 6 91 1472 1472_CNP0014349 0.003741166891206668 0.1417938348350527 InChI=1S/C19H22N4O2/c1-25-18-8-7-15(11-20-18)12-21-9-10-22-17(13-21)14-23(19(22)24)16-5-3-2-4-6-16/h2-8,11,17H,9-10,12-14H2,1H3 610.0;1496.0;1834.0 2 123.0804:[C]1[C]N([C][c])[C][C]([C])[N]1;143.068:[c]1[c][c][c]c([c]1)N2[C][C][N][C]2;311.1867:[c]1[c][c][c]c([c]1)[N][C][C]2[C]N([C][C][N]2)[C]c3[c][c]c(n[c]3)O[C] 338.174275944 CNP0359844 C19H22N4O2 123.0804:[C7H11N2]+;143.068:[C9H8N2-H]+;311.1867:[C18H22N4O]+H+ UHFFFAOYSA FWZBJHQIKQDXGU 71.22778793323823 123.0804_107.0;143.068_133.2;311.1867_159.4 3 91 1472 1472_CNP0359844 0.0036911289035909665 0.1417913032134828 InChI=1S/C19H22N4O2/c1-25-18-9-5-6-15(20-18)12-21-10-11-22-17(13-21)14-23(19(22)24)16-7-3-2-4-8-16/h2-9,17H,10-14H2,1H3 610.0;1496.0;1835.0 2 123.0804:[C]1[C]N([C][c])[C][C]([C])[N]1;143.068:[c]1[c][c][c]c([c]1)N2[C][C][N][C]2;311.1867:[c]1[c][c][c]c([c]1)[N][C][C]2[C]N([C][C][N]2)[C]c3[c][c][c]c(n3)O[C] 338.174275944 CNP0124435 C19H22N4O2 123.0804:[C7H11N2]+;143.068:[C9H8N2-H]+;311.1867:[C18H22N4O]+H+ UHFFFAOYSA JPCONFIXRIJGID 71.22651621501072 123.0804_107.0;143.068_133.2;311.1867_159.4 3 91 1472 1472_CNP0124435 0.0036926770836990075 0.106527490634827 InChI=1S/C18H26O6/c19-15(11-6-3-7-13-17(21)22)9-4-1-2-5-10-16(20)12-8-14-18(23)24/h1-6,9-10,15-16,19-20H,7-8,11-14H2,(H,21,22)(H,23,24) 896.0;448.0;348.0;696.0 2 81.0698:[C](=[C][C]=[C])[C]=[C];123.0804:[C](=[C][C][C])[C][C]([C]=[C])[O];143.068:[C](=[C])[C]([C][C][C]C(=O)[O])[O];197.116:[C]=[C][C]=[C][C]([C][C]=[C][C][C]C(=O)[O])[O] 338.17293855199995 CNP0162304 C18H26O6 81.0698:[C6H6+2H]+H+;123.0804:[C8H11O]+;143.068:[C7H11O3]+;197.116:[C11H15O3+H]+H+ UHFFFAOYSA XWRIIHRGMKHPHN 53.51232316147026 81.0698_185.5;123.0804_107.0;143.068_133.2;197.116_123.7 4 91 1472 1472_CNP0162304 0.0036833246074005625 1.0 InChI=1S/C19H32O5/c1-4-5-6-7-8-9-10-11-12-19(2,22)17-13-16(23-3)15(14-20)18(21)24-17/h13,20,22H,4-12,14H2,1-3H3 896.0;796.0;348.0;796.0;696.0;796.0;796.0;348.0;696.0;1068.0;1156.0;696.0;1244.0;796.0;696.0;808.0;1244.0;696.0;896.0;696.0;696.0;348.0;1508.0;360.0;708.0 2 54.0426:[C]([C])[C][C];69.0707:[C]([C])[C][C][C];71.0855:[C]([C])[C][C][C];83.0856:[C]([C])[C][C][C][C];85.0276:[c]([C][O])[c]O[C];85.1004:[C]([C])[C][C][C][C];97.0279:c([C])([c]O[C])c=O;115.0736:[C]([C])C([C])(c([c])o)[O];139.0047:c1([C][O])c([c][c]oc1=O)[O];155.0349:c1([C][O])c([c][c]oc1=O)O[C];159.1016:[C]([C])[C][C]C([C])([c]oc=O)[O];167.0361:c1([C][O])[c][c]c([C]([C])[O])oc1=O;181.0518:c1([c]c(C([C])([C])[O])oc([c]1)=O)O[C];183.0667:c1([c]c(C([C])([C])[O])oc([c]1)=O)O[C];185.0445:c1([C][O])c([c]c([C][O])oc1=O)O[C];195.0664:[C]([C])C([C])(c1[c]c([c]c(=O)o1)O[C])[O];195.099:[C]([C])[C][C][C][C]C([C])(c([c])oc=O)[O];197.0787:[C]([C])C([C])(c1[c]c([c]c(=O)o1)O[C])[O];209.0825:[C]([C])[C]C([C])(c1[c]c([c]c(=O)o1)O[C])[O];209.1138:[C]([C])[C][C][C][C][C]C([C])(c([c])oc=O)[O];223.0983:[C]([C])[C][C]C([C])(c1[c]c([c]c(=O)o1)O[C])[O];235.0988:[C]([C])[C][C][C]C([C])(c1[c]c([c]c(=O)o1)O[C])[O];237.1138:[C]([C])[C][C][C]C([C])(c1[c]c([c]c(=O)o1)O[C])[O];295.1921:[C]([C])[C][C][C][C][C][C][C][C][C](c1[c]c([c]c(=O)o1)O[C])[O];323.225:[C]([C])[C][C][C][C][C][C][C][C]C([C])(c1[c]c(c([C])c(=O)o1)O[C])[O] 340.224974124 CNP0337003 C19H32O5 54.0426:[C4H8-2H]+;69.0707:[C5H10-H]+;71.0855:[C5H11]+;83.0856:[C6H12-H]+;85.0276:[C4H6O2-H]+;85.1004:[C6H13]+;97.0279:[C5H4O2]+H+;115.0736:[C6H9O2+H]+H+;139.0047:[C6H4O4-H]+;155.0349:[C7H7O4]+;159.1016:[C8H12O3+2H]+H+;167.0361:[C8H7O4]+;181.0518:[C9H9O4]+;183.0667:[C9H9O4+H]+H+;185.0445:[C8H8O5]+H+;195.0664:[C10H11O4]+;195.099:[C11H17O3-2H]+;197.0787:[C10H11O4+H]+H+;209.0825:[C11H13O4]+;209.1138:[C12H19O3-2H]+;223.0983:[C12H15O4]+;235.0988:[C13H17O4-2H]+;237.1138:[C13H17O4]+;295.1921:[C17H26O4]+H+;323.225:[C19H30O4]+H+ UHFFFAOYSA IVJBKPMOAQVSDN 316.1061967283723 54.0426_51.2;69.0707_50.0;71.0855_79.9;83.0856_73.7;85.0276_98.7;85.1004_78.7;97.0279_62.4;115.0736_58.7;139.0047_61.2;155.0349_53.7;159.1016_50.0;167.0361_51.2;181.0518_137.4;183.0667_54.9;185.0445_77.4;195.0664_199.8;195.099_63.7;197.0787_199.8;209.0825_53.7;209.1138_64.9;223.0983_97.4;235.0988_94.9;237.1138_72.4;295.1921_50.0;323.225_59.9 25 114 1652 1652_CNP0337003 1.0 0.7273218126330719 InChI=1S/C19H32O5/c1-11(2)15(20)8-6-13(4)19(23)14(5)17-9-7-12(3)16(21)10-18(22)24-17/h6,11-12,14-17,20-21H,7-10H2,1-5H3 696.0;708.0;796.0;808.0;972.0;1244.0;1044.0;1172.0;1168.0;796.0;708.0;1244.0;448.0;360.0;1244.0;708.0;796.0;1244.0;1044.0;1160.0 2 54.0426:[C][C]=[C][C];69.0707:[C]([C])([C])[C][C];71.0855:[C]([C])([C])[C][C];83.0856:[C]([C])[C][C]([C])[C];85.0276:[C]([C])OC([C])=O;85.1004:[C]([C])[C][C]([C])[C];97.0279:[C]([C])[C][C]C(=O)[O];115.0736:[C]([C])([C])[C]([C][C]=O)[O];155.0349:[C]([C])([C]OC([C][C][O])=O)[C]=O;159.1016:[C]1[C][C]([C])[C]([C]C(=O)O[C]1)[O];183.0667:[C]([C])[C]([C]([C])[C]=O)OC([C][C][O])=O;195.0664:C([C])(=[C])C([C]([C])[C]OC([C][C][O])=O)=O;195.099:[C]1[C][C]([C])[C][C]C(=O)O[C]1[C]([C])[C]=O;197.0787:[C]1[C][C][C]([C]C(=O)O[C]1[C]([C])[C]=O)[O];209.0825:C([C])(=[C])C([C]([C])[C]([C])OC([C][C][O])=O)=O;209.1138:[C]([C][C][C])[C]([C]([C])C(C([C])=[C])=O)O[C]=O;223.0983:[C]1[C][C][C]([C]C(=O)O[C]1[C]([C])C([C][C])=O)[O];237.1138:[C]1[C][C][C]([C]C(=O)O[C]1[C]([C])C(C([C])=[C])=O)[O];295.1921:[C]([C]=C([C])C([C]([C])[C]([C][C][C][C])O[C]=O)=O)[C]([C]([C])[C])[O];323.225:[C]([C]=C([C])C([C]([C])[C]1[C][C][C]([C])[C]([C]C(=O)O1)[O])=O)[C][C]([C])[C] 340.224974124 CNP0160136 C19H32O5 54.0426:[C4H6]+;69.0707:[C5H9]+;71.0855:[C5H9+H]+H+;83.0856:[C6H10]+H+;85.0276:[C4H5O2]+;85.1004:[C6H10+2H]+H+;97.0279:[C5H6O2-H]+;115.0736:[C6H10O2]+H+;155.0349:[C7H9O4-2H]+;159.1016:[C8H13O3+H]+H+;183.0667:[C9H13O4-2H]+;195.0664:[C10H13O4-2H]+;195.099:[C11H15O3]+;197.0787:[C10H14O4-H]+;209.0825:[C11H15O4-2H]+;209.1138:[C12H17O3]+;223.0983:[C12H17O4-2H]+;237.1138:[C13H18O4-H]+;295.1921:[C17H28O4-H]+;323.225:[C19H30O4]+H+ UHFFFAOYSA AZNPNWIKQRLWQF 229.91093198902615 54.0426_51.2;69.0707_50.0;71.0855_79.9;83.0856_73.7;85.0276_98.7;85.1004_78.7;97.0279_62.4;115.0736_58.7;155.0349_53.7;159.1016_50.0;183.0667_54.9;195.0664_199.8;195.099_63.7;197.0787_199.8;209.0825_53.7;209.1138_64.9;223.0983_97.4;237.1138_72.4;295.1921_50.0;323.225_59.9 20 114 1652 1652_CNP0160136 0.007251967842713568 0.6291181743469446 InChI=1S/C17H31N3O4/c1-13(2)18-17(23)20-6-4-14(11-16(21)22)15(12-20)3-5-19-7-9-24-10-8-19/h13-15H,3-12H2,1-2H3,(H,18,23)(H,21,22)/p-1 1058.0;853.0;853.0;653.0;696.0;1101.0;765.0;1058.0;1058.0;360.0;853.0;1118.0;810.0;896.0 2 54.0426:[C][C][C][C];85.0276:[C]([C])[C]C(=O)[O-];97.0279:[C]([C]C(=O)[O-])[C][C];115.0736:[C]([C][C][C]C(=O)[O-])[N];155.0349:[C]([C][C][C]C(=O)[O-])[N]C(=[N])[O];181.0518:[C]1[C][C]([C]C(=O)[O-])[C][C]N1C(=[N])[O];183.0667:[C]1[C][C]([C]C(=O)[O-])[C][C]N1C(=[N])[O];195.0664:[C]1[C][C]([C]C(=O)[O-])[C]([C])[C]N1C(=[N])[O];195.099:[C][C][C]1[C]N([C][C][C]1[C]C(=O)[O-])[C][O];209.0825:[C][C][C]1[C]N([C][C][C]1[C]C(=O)[O-])C(=[N])[O];223.0983:[C]1[C][C]([C]C(=O)[O-])[C]([C])[C]N1C(=N[C][C])[O];237.1138:[C][C][C]1[C]N([C][C][C]1[C]C(=O)[O-])C(=N[C][C])[O];295.1921:[C]([C][C]1[C]N([C][C][C]1[C]C(=O)[O-])C(=N[C]([C])[C])[O])[N][C][C];323.225:[C]([C][C]1[C]N([C][C][C]1[C]C(=O)[O-])[C]=N[C]([C])[C])N2[C][C]O[C][C]2 340.22418001991 CNP0081096 C17H30N3O4- 54.0426:[C4H7-H]+;85.0276:[C4H5O2]+;97.0279:[C5H6O2-H]+;115.0736:[C5H7NO2+H]+H+;155.0349:[C6H8N2O3-H]+;181.0518:[C8H11N2O3-2H]+;183.0667:[C8H11N2O3]+;195.0664:[C9H13N2O3-2H]+;195.099:[C10H15NO3-2H]+;209.0825:[C10H15N2O3-2H]+;223.0983:[C11H17N2O3-2H]+;237.1138:[C12H19N2O3-2H]+;295.1921:[C15H26N3O3-H]+;323.225:[C17H28N3O3]+H+ UHFFFAOYSA DQNMZMLDFHEKJA 198.8681533855097 54.0426_51.2;85.0276_98.7;97.0279_62.4;115.0736_58.7;155.0349_53.7;181.0518_137.4;183.0667_54.9;195.0664_199.8;195.099_63.7;209.0825_53.7;223.0983_97.4;237.1138_72.4;295.1921_50.0;323.225_59.9 14 114 1652 1652_CNP0081096 0.006008627462905144 0.5922898969773503 InChI=1S/C19H32O5/c1-15-16(2)19(23-4,24-18(15)21)14-12-10-8-6-5-7-9-11-13-17(20)22-3/h5-14H2,1-4H3 696.0;796.0;696.0;1256.0;796.0;808.0;696.0;808.0;720.0;348.0;1144.0;820.0;796.0;796.0 2 54.0426:[C]([C])=[C][C];69.0707:[C]([C])[C][C][C];71.0855:[C]([C])[C][C][C];83.0856:[C]([C])[C][C][C][C];85.0276:[C]([C])[C]C(=O)[O];85.1004:[C]([C])[C][C][C][C];97.0279:C([C])(=[C][C])C(=O)[O];115.0736:[C]([C])[C][C]C(=O)O[C];159.1016:[C]([C])[C][C][C][C](O[C])O[C]=O;195.099:[C]([C])[C][C][C]C1(C([C])=[C]C(=O)O1)O[C];209.1138:[C]([C])[C][C][C][C]C1(C([C])=[C]C(=O)O1)O[C];240.2316:[C]([C][C][C][C][C])[C][C][C][C][C](C([C])=[C][C])O[C];295.1921:[C]([C][C][C][C][C][C]=O)[C][C][C][C]C1(C([C])=C([C])C(=O)O1)[O];323.225:[C]([C][C][C][C][C]C(=O)O[C])[C][C][C][C][C](C([C])=C([C])[C]=O)O[C] 340.2249741239999 CNP0365107 C19H32O5 54.0426:[C4H6]+;69.0707:[C5H10-H]+;71.0855:[C5H10]+H+;83.0856:[C6H12-H]+;85.0276:[C4H6O2-H]+;85.1004:[C6H12]+H+;97.0279:[C5H6O2-H]+;115.0736:[C6H11O2]+;159.1016:[C8H13O3+H]+H+;195.099:[C11H16O3-H]+;209.1138:[C12H18O3-H]+;240.2316:[C16H29O+2H]+H+;295.1921:[C17H26O4]+H+;323.225:[C19H32O4-H]+ UHFFFAOYSA ZRVVSWLHFQJMER 187.2265066941497 54.0426_51.2;69.0707_50.0;71.0855_79.9;83.0856_73.7;85.0276_98.7;85.1004_78.7;97.0279_62.4;115.0736_58.7;159.1016_50.0;195.099_63.7;209.1138_64.9;240.2316_999.0;295.1921_50.0;323.225_59.9 14 114 1652 1652_CNP0365107 0.006386211925643007 0.5731554457038056 InChI=1S/C19H32O5/c1-12(20)24-19(5)10-7-13-17(2,3)15(21)8-9-18(13,4)14(19)11-16(22)23-6/h13-15,21H,7-11H2,1-6H3 1056.0;1044.0;1244.0;1144.0;1056.0;1244.0;796.0;1256.0;1244.0;796.0;696.0;1244.0;1156.0;360.0;1256.0;1592.0;1056.0;1244.0 2 54.0426:[C]([C])([C])[C];69.0707:[C]([C])[C]([C])[C];71.0855:[C]([C])[C]([C])[C];83.0856:[C][C][C][C]([C])[C];85.0276:[C][C]C(=O)O[C];85.1004:[C][C][C][C]([C])[C];97.0279:[C]([C])[C]([C])O[C]=O;115.0736:[C]([C])[C]([C])OC([C])=O;155.0349:[C]([C]C(=O)O[C])[C]([C])O[C]=O;159.1016:[C]([C])C([C])([C][C]C(=O)O[C])[O];183.0667:[C]([C])C([C])([C][C]C(=O)O[C])O[C]=O;195.099:[C]1[C][C][C]([C])[C]([C]C(=O)O[C])C1([C])[O];197.0787:C([C])(=O)O[C]([C])[C]([C]C(=O)O[C])[C][C];209.1138:[C]1[C][C][C]([C])[C]([C][C]=O)C1([C])OC([C])=O;223.0983:[C]1[C][C][C]([C])[C]([C]C(=O)O[C])C1([C])O[C]=O;237.1138:[C]1[C][C]C([C])([C])[C]([C]C(=O)O[C])C1([C])O[C]=O;295.1921:[C]1[C][C]([C]([C])[C])C([C])([C])[C]([C]C(=O)O[C])C1([C])OC([C])=O;323.225:[C]1[C][C]C([C])([C])[C]2[C][C]C([C])([C]([C]C(=O)O[C])C12[C])OC([C])=O 340.224974124 CNP0156327 C19H32O5 54.0426:[C4H6]+;69.0707:[C5H9]+;71.0855:[C5H9+H]+H+;83.0856:[C6H10]+H+;85.0276:[C4H6O2-H]+;85.1004:[C6H10+2H]+H+;97.0279:[C5H7O2-2H]+;115.0736:[C6H10O2]+H+;155.0349:[C7H9O4-2H]+;159.1016:[C8H13O3+H]+H+;183.0667:[C9H13O4-2H]+;195.099:[C11H17O3-2H]+;197.0787:[C10H15O4-2H]+;209.1138:[C12H16O3]+H+;223.0983:[C12H17O4-2H]+;237.1138:[C13H19O4-2H]+;295.1921:[C17H28O4-H]+;323.225:[C19H30O4]+H+ UHFFFAOYSA NJDMJEZWTMJXFZ 181.1779880755851 54.0426_51.2;69.0707_50.0;71.0855_79.9;83.0856_73.7;85.0276_98.7;85.1004_78.7;97.0279_62.4;115.0736_58.7;155.0349_53.7;159.1016_50.0;183.0667_54.9;195.099_63.7;197.0787_199.8;209.1138_64.9;223.0983_97.4;237.1138_72.4;295.1921_50.0;323.225_59.9 18 114 1652 1652_CNP0156327 0.006130744419863856 0.5711255535725253 InChI=1S/C19H32O5/c1-6-10-15(2)11-8-7-9-12-19(22-5)14-16(3)17(23-24-19)13-18(20)21-4/h8,10-11,16-17H,6-7,9,12-14H2,1-5H3 696.0;348.0;908.0;448.0;612.0;908.0;808.0;954.0;720.0;708.0;1168.0;696.0;606.0;1256.0;908.0;1256.0;1244.0 2 54.0426:[C]([C])=[C][C];69.0707:[C]([C])[C]=[C][C];71.0855:[C]([C])[C]=[C][C];83.0856:[C]([C])[C]=C([C])[C];85.0276:[C][C]C(=O)O[C];97.0279:[C]([C])[C]([C][C]=O)[O];115.0736:[C]([C])[C][C]C(=O)O[C];159.1016:[C]([C])C1([C][C]([C])[C]OO1)O[C];173.0463:[C]([C]C(=O)O[C])OO[C]([C])O[C];183.0667:[C]1([C])[C]C([C])(O[C])OO[C]1[C][C]=O;189.165:[C]([C])[C]=C([C])[C]=[C][C][C][C][C][C][C][C];195.099:[C]([C][C][C][C](O[C])O[O])=[C]C([C])=[C][C];197.0787:[C]([C])C1([C][C]([C])[C]([C][C]=O)OO1)O[C];209.1138:[C]([C][C][C]C([C])(O[C])O[O])=[C]C([C])=[C][C];237.1138:[C]([C][C][C]C1([C][C]([C])[C]([C][C]=O)OO1)O[C])=[C];295.1921:[C]([C])[C]=C([C])[C]=[C][C][C][C]C1([C][C]([C])[C]([C][C]=O)OO1)[O];323.225:[C]([C])[C]=C([C])[C]=[C][C][C][C]C([C][C]([C])[C][C]C(=O)O[C])(O[C])[O] 340.224974124 CNP0145909 C19H32O5 54.0426:[C4H6]+;69.0707:[C5H9]+;71.0855:[C5H9+H]+H+;83.0856:[C6H10]+H+;85.0276:[C4H6O2-H]+;97.0279:[C5H6O2-H]+;115.0736:[C6H10O2]+H+;159.1016:[C8H14O3]+H+;173.0463:[C7H11O5-2H]+;183.0667:[C9H13O4-2H]+;189.165:[C14H22-H]+;195.099:[C11H17O3-2H]+;197.0787:[C10H15O4-2H]+;209.1138:[C12H19O3-2H]+;237.1138:[C13H19O4-2H]+;295.1921:[C17H26O4]+H+;323.225:[C19H32O4-H]+ UHFFFAOYSA MMZGNYMATSQASW 180.5363265941972 54.0426_51.2;69.0707_50.0;71.0855_79.9;83.0856_73.7;85.0276_98.7;97.0279_62.4;115.0736_58.7;159.1016_50.0;173.0463_104.9;183.0667_54.9;189.165_53.7;195.099_63.7;197.0787_199.8;209.1138_64.9;237.1138_72.4;295.1921_50.0;323.225_59.9 17 114 1652 1652_CNP0145909 0.006093560647879374 0.5440483480280806 InChI=1S/C19H32O5/c1-6-10-15(2)11-8-7-9-13-19(22-5)14-12-17(23-24-19)16(3)18(20)21-4/h8,10-11,16-17H,6-7,9,12-14H2,1-5H3 696.0;348.0;908.0;448.0;612.0;908.0;854.0;954.0;720.0;708.0;696.0;606.0;1256.0;908.0;1160.0;1244.0 2 54.0426:[C]([C])=[C][C];69.0707:[C]([C])[C]=[C][C];71.0855:[C]([C])[C]=[C][C];83.0856:[C]([C])[C]=C([C])[C];85.0276:[C]([C])([C][O])[C]=O;97.0279:[C]([C])([C]([C])[O])[C]=O;115.0736:[C]([C])([C][C])C(=O)O[C];159.1016:[C]([C])[C]C1([C][C][C]OO1)O[C];173.0463:[C]([C])([C]OO[C]O[C])C(=O)O[C];183.0667:[C]1[C][C]([C]([C])[C]=O)OOC1([C])O[C];195.099:[C]([C][C][C][C](O[C])O[O])=[C]C([C])=[C][C];197.0787:[C]([C])C1([C][C][C]([C]([C])[C]=O)OO1)O[C];209.1138:[C]([C][C][C]C1([C][C][C]OO1)O[C])=[C][C][C];237.1138:[C]([C][C][C]C1([C][C][C]([C]([C])[C]=O)OO1)O[C])=[C];295.1921:[C]([C])[C]=C([C])[C]=[C][C][C][C]C1([C][C][C]([C]([C])[C]=O)OO1)[O];323.225:[C]([C])[C]=C([C])[C]=[C][C][C][C]C([C][C][C][C]([C])C(=O)O[C])(O[C])[O] 340.224974124 CNP0168562 C19H32O5 54.0426:[C4H6]+;69.0707:[C5H9]+;71.0855:[C5H9+H]+H+;83.0856:[C6H10]+H+;85.0276:[C4H4O2]+H+;97.0279:[C5H6O2-H]+;115.0736:[C6H10O2]+H+;159.1016:[C8H14O3]+H+;173.0463:[C7H11O5-2H]+;183.0667:[C9H13O4-2H]+;195.099:[C11H17O3-2H]+;197.0787:[C10H15O4-2H]+;209.1138:[C12H19O3-2H]+;237.1138:[C13H19O4-2H]+;295.1921:[C17H26O4]+H+;323.225:[C19H32O4-H]+ UHFFFAOYSA MORRHHHLCADBJK 171.9770541315104 54.0426_51.2;69.0707_50.0;71.0855_79.9;83.0856_73.7;85.0276_98.7;97.0279_62.4;115.0736_58.7;159.1016_50.0;173.0463_104.9;183.0667_54.9;195.099_63.7;197.0787_199.8;209.1138_64.9;237.1138_72.4;295.1921_50.0;323.225_59.9 16 114 1652 1652_CNP0168562 0.005994441607277143 0.5041947878776505 InChI=1S/C20H28N4O/c1-15-3-5-16(6-4-15)19-13-24-12-18(25-14-20(24)22-19)11-21-17-7-9-23(2)10-8-17/h3-6,13,17-18,21H,7-12,14H2,1-2H3 1058.0;915.0;1604.0;1015.0;1256.0;348.0;1013.0;1932.0;820.0;1213.0;796.0;1013.0;1225.0;1604.0 2 54.0426:[C][C][C][C];69.0707:[C][C][C][C][C];71.0855:[C][C][C][C][C];91.0543:[c]1[c]c([C])[c][c][c]1;159.1016:[c]([c][c][C])[c]-c1[c]n([C])c([C])n1;171.0457:[c]1[c][c][c][c]c1-c2[c]nc([C][O])n2;183.0667:[c]1[c][c][c][c]c1-c2[c]n([C])c([C][O])n2;195.099:[c]1[c]c([C])[c][c]c1-c2[c]n([C][C][C])[c]n2;197.0787:[c]1[c][c][c][c]c1-c2[c]n3[C][C]O[C]c3n2;209.1138:[c]1[c]c([C])[c][c]c1-c2[c]n([C][C][C])c([C])n2;223.0983:[c]1[c]c([C])[c][c]c1-c2[c]n([C][C][C][N][C])[c]n2;237.1138:[c]1[c]c([C])[c][c]c1-c2[c]n([C][C][C][N][C][C])[c]n2;295.1921:[c]1[c]c([C])[c][c]c1-c2[c]n([C][C][C][N][C]3[C][C][N][C][C]3)[c]n2;323.225:[c]1[c]c([C])[c][c]c1-c2[c]n([C][C][C][N][C]3[C][C]N([C])[C][C]3)c([C])n2 340.226311516 CNP0058841 C20H28N4O 54.0426:[C4H7-H]+;69.0707:[C5H9]+;71.0855:[C5H9+H]+H+;91.0543:[C7H7]+;159.1016:[C10H10N2]+H+;171.0457:[C10H7N2O]+;183.0667:[C11H9N2O-2H]+;195.099:[C13H13N2-2H]+;197.0787:[C12H10N2O-H]+;209.1138:[C14H15N2-2H]+;223.0983:[C14H15N3-2H]+;237.1138:[C15H17N3-2H]+;295.1921:[C18H23N4]+;323.225:[C20H28N4-H]+ UHFFFAOYSA OENYLPRFFIHSOK 159.3790968062725 54.0426_51.2;69.0707_50.0;71.0855_79.9;91.0543_106.1;159.1016_50.0;171.0457_71.2;183.0667_54.9;195.099_63.7;197.0787_199.8;209.1138_64.9;223.0983_97.4;237.1138_72.4;295.1921_50.0;323.225_59.9 14 114 1652 1652_CNP0058841 0.005493320843099387 0.5013063684243793 InChI=1S/C19H32O5/c1-13-7-6-8-16(12-23-14(2)20)9-10-17(19(4,5)22)11-18(13)24-15(3)21/h16-18,22H,1,6-12H2,2-5H3 696.0;696.0;1244.0;1144.0;1044.0;796.0;1144.0;796.0;1056.0;696.0;696.0;360.0;1244.0;1244.0;1244.0;1244.0 2 54.0426:[C]([C])[C]=[C];69.0707:[C]([C][C])[C]=[C];71.0855:[C]([C])[C][C][C];83.0856:[C][C][C][C][C][C];85.0276:C([C])(=O)O[C][C];85.1004:[C][C][C][C][C][C];97.0279:[C](=[C])[C]OC([C])=O;115.0736:[C]([C])[C][C]OC([C])=O;159.1016:C([C])(=O)O[C][C][C]C([C])([C])[O];195.099:C(=[C])([C])[C]([C][C]([C])C([C])([C])[O])O[C]=O;209.0825:[C]([C][C][C][C]O[C]=O)C(=[C])[C]OC([C])=O;209.1138:[C]([C][C])C(=[C])[C]([C][C]C([C])([C])[O])O[C]=O;223.0983:[C]([C][C][C][C]O[C]=O)C(=[C])[C]([C])OC([C])=O;237.1138:[C]([C][C][C]([C][C])[C]O[C]=O)C(=[C])[C]OC([C])=O;295.1921:[C]([C][C][C]OC([C])=O)[C]([C][C](C(=[C])[C])OC([C])=O)[C]([C])[C];323.225:[C]1[C][C][C]([C][C][C]([C][C](C1=[C])OC([C])=O)[C]([C])[C])[C]OC([C])=O 340.224974124 CNP0080498 C19H32O5 54.0426:[C4H6]+;69.0707:[C5H8]+H+;71.0855:[C5H9+H]+H+;83.0856:[C6H11]+;85.0276:[C4H6O2-H]+;85.1004:[C6H11+H]+H+;97.0279:[C5H6O2-H]+;115.0736:[C6H10O2]+H+;159.1016:[C8H14O3]+H+;195.099:[C11H17O3-2H]+;209.0825:[C11H15O4-2H]+;209.1138:[C12H19O3-2H]+;223.0983:[C12H17O4-2H]+;237.1138:[C13H19O4-2H]+;295.1921:[C17H26O4]+H+;323.225:[C19H30O4]+H+ UHFFFAOYSA LVNLZLPJBZFVFM 158.46604951834271 54.0426_51.2;69.0707_50.0;71.0855_79.9;83.0856_73.7;85.0276_98.7;85.1004_78.7;97.0279_62.4;115.0736_58.7;159.1016_50.0;195.099_63.7;209.0825_53.7;209.1138_64.9;223.0983_97.4;237.1138_72.4;295.1921_50.0;323.225_59.9 16 114 1652 1652_CNP0080498 0.005876492609863836 0.4437531462745075 InChI=1S/C19H32O5/c1-7-22-16-14-11(2)8-13(24-12(3)20)15-17(4,5)9-18(6,10-23-16)19(14,15)21/h11,13-16,21H,7-10H2,1-6H3 1156.0;1392.0;1256.0;1492.0;1392.0;796.0;1492.0;1244.0;360.0;696.0;1392.0;360.0;1256.0;1244.0 2 54.0426:[C]([C])[C][C];69.0707:C([C])([C])([C])[C];71.0855:C([C])([C])([C])[C];83.0856:[C]([C])([C])[C][C][C];85.0276:C([C])(=O)O[C][C];85.1004:[C]([C])([C])[C][C][C];97.0279:[C][C][C]OC([C])=O;115.0736:[C]([C])[C][C]OC([C])=O;159.1016:[C]([C])O[C]([C]([C][C])[C][O])O[C];195.099:[C]1([C]C2([C]C([C])([C])[C]C2([C])[C]O1)[O])[O];209.1138:[C]1([C]C2([C]C([C])([C])[C]C2([C])[C]O1)[O])O[C];237.1138:[C]1([C])[C][C]([C]C2([C]1[C]O[C][C]2[C])[O])OC([C])=O;295.1921:[C]1([C])[C][C]([C]2C([C])([C])[C]C3([C])[C]O[C][C]1C23[O])OC([C])=O;323.225:[C]([C])O[C]1[C]2[C]([C])[C][C]([C]3C([C])([C])[C]C([C])([C]O1)[C]23)OC([C])=O 340.224974124 CNP0330292 C19H32O5 54.0426:[C4H7-H]+;69.0707:[C5H9]+;71.0855:[C5H9+H]+H+;83.0856:[C6H11]+;85.0276:[C4H6O2-H]+;85.1004:[C6H11+H]+H+;97.0279:[C5H7O2-2H]+;115.0736:[C6H10O2]+H+;159.1016:[C8H14O3]+H+;195.099:[C11H17O3-2H]+;209.1138:[C12H19O3-2H]+;237.1138:[C13H19O4-2H]+;295.1921:[C17H27O4]+;323.225:[C19H30O4]+H+ UHFFFAOYSA WHUXVDLUTVAUME 140.27311935508365 54.0426_51.2;69.0707_50.0;71.0855_79.9;83.0856_73.7;85.0276_98.7;85.1004_78.7;97.0279_62.4;115.0736_58.7;159.1016_50.0;195.099_63.7;209.1138_64.9;237.1138_72.4;295.1921_50.0;323.225_59.9 14 114 1652 1652_CNP0330292 0.005509582783398261 0.426455755801626 InChI=1S/C20H28N4O/c1-4-24(5-2)20(25)22-14-10-16-15-7-6-8-17-19(15)13(11-21-17)9-18(16)23(3)12-14/h6-8,11,14,16,18,21H,4-5,9-10,12H2,1-3H3,(H,22,25) 1015.0;1158.0;1115.0;710.0;765.0;1877.0;360.0;1018.0 2 54.0426:[C][C][N][C];159.1016:c12[C][C]([C][c]c1c([c])n[c]2)[N][C];195.099:[c]1[c][c]c2c3c([C][C][C]([C][C][C])c13)[c]n2;209.1138:[c]1[c][c]c2c3c([C][C]4[C]([C][C][C][N]4)c13)[c]n2;223.0983:[c]1[c][c]c2c3c([C][C]4[C]([C][C]([C][N]4)[N])c13)[c]n2;237.1138:[c]1[c][c]c2c3c([C][C][C]([C][C]([C])N=[C][O])c13)[c]n2;295.1921:[C]([C])[N][C]=N[C]1[C][C]2c3[c][c][c]c4c3c([C][C]2N([C])[C]1)[c]n4;323.225:[C]([C])N([C][C])[C]=N[C]1[C][C]2c3[c][c][c]c4c3c([C][C]2N([C])[C]1)[c]n4 340.226311516 CNP0349914 C20H28N4O 54.0426:[C3H6N-2H]+;159.1016:[C10H10N2]+H+;195.099:[C14H14N-H]+;209.1138:[C14H14N2-H]+;223.0983:[C14H14N3-H]+;237.1138:[C15H15N2O-2H]+;295.1921:[C18H21N4+H]+H+;323.225:[C20H26N4]+H+ UHFFFAOYSA JOAHPSVPXZTVEP 134.8053070393755 54.0426_51.2;159.1016_50.0;195.099_63.7;209.1138_64.9;223.0983_97.4;237.1138_72.4;295.1921_50.0;323.225_59.9 8 114 1652 1652_CNP0349914 0.0051950882474329566 0.4213347077945734 InChI=1S/C20H28N4O/c1-12(2)17-8-15(13(3)7-16(17)10-22-14(4)25)9-20-23-18-5-6-21-11-19(18)24-20/h5-7,11-12,15-17H,8-10H2,1-4H3,(H,22,25)(H,23,24) 708.0;796.0;853.0;696.0;1001.0;1144.0;1101.0;2122.0;713.0;1921.0;360.0;896.0 2 54.0426:[C]([C])=N[C];69.0707:[C]([C])([C])[C][C];71.0855:[C]([C])([C])[C][C];83.0856:[C]([C])([C])[C][C][C];85.1004:[C]([C])([C])[C][C][C];91.0543:C([C])(=[C])[C]([C])[C][c];159.1016:[c][c]c1[c]nc([C][C]C([C])=[C])n1;183.0667:[c]1[c]c2c([c]n1)nc([C][C]([C])[C]=[C])n2;223.0983:[c]1[c]c2c([c]n1)nc([C][C]3[C][C][C][C]=C3[C])n2;237.1138:[c]1[c]c2c([c]n1)nc([C][C]3[C][C][C]([C]=C3[C])[C])n2;295.1921:[c]1[c]c2c([c]n1)nc([C][C]3[C][C]([C]([C])[C])[C]([C]=C3[C])[C][N])n2;323.225:[c]1[c]c2c([c]n1)nc([C][C]3[C][C]([C]([C])[C])[C]([C]=C3[C])[C]N=[C][C])n2 340.226311516 CNP0023836 C20H28N4O 54.0426:[C3H4N]+;69.0707:[C5H10-H]+;71.0855:[C5H10]+H+;83.0856:[C6H11]+;85.1004:[C6H11+H]+H+;91.0543:[C7H9-2H]+;159.1016:[C10H10N2]+H+;183.0667:[C11H10N3-H]+;223.0983:[C14H15N3-2H]+;237.1138:[C15H17N3-2H]+;295.1921:[C18H24N4-H]+;323.225:[C20H26N4]+H+ UHFFFAOYSA IOJMRMLJNMXKGD 133.1865120306027 54.0426_51.2;69.0707_50.0;71.0855_79.9;83.0856_73.7;85.1004_78.7;91.0543_106.1;159.1016_50.0;183.0667_54.9;223.0983_97.4;237.1138_72.4;295.1921_50.0;323.225_59.9 12 114 1652 1652_CNP0023836 0.005196573495912409 0.4204179517570988 InChI=1S/C20H28N4O/c1-12(2)17-9-15(13(3)8-16(17)11-22-14(4)25)10-19-23-18-6-5-7-21-20(18)24-19/h5-8,12,15-17H,9-11H2,1-4H3,(H,22,25)(H,21,23,24) 708.0;796.0;853.0;696.0;1001.0;1144.0;1101.0;2122.0;713.0;2186.0;360.0;896.0 2 54.0426:[C]([C])=N[C];69.0707:[C]([C])([C])[C][C];71.0855:[C]([C])([C])[C][C];83.0856:[C]([C])([C])[C][C][C];85.1004:[C]([C])([C])[C][C][C];91.0543:C([C])(=[C])[C]([C])[C][c];159.1016:[c]([c][c])c1[c]nc([C][C][C][C])n1;183.0667:[c]1[c][c]nc2c1nc([C][C]([C])[C]=[C])n2;223.0983:[c]1[c][c]nc2c1nc([C][C]3[C][C][C][C]=C3[C])n2;237.1138:[c]1[c][c]nc2c1nc([C][C]3[C][C][C]([C]=C3[C])[C])n2;295.1921:[c]1[c][c]nc2c1nc([C][C]3[C][C]([C]([C])[C])[C]([C]=C3[C])[C][N])n2;323.225:[c]1[c][c]nc2c1nc([C][C]3[C][C]([C]([C])[C])[C]([C]=C3[C])[C]N=[C][C])n2 340.226311516 CNP0219760 C20H28N4O 54.0426:[C3H4N]+;69.0707:[C5H10-H]+;71.0855:[C5H10]+H+;83.0856:[C6H11]+;85.1004:[C6H11+H]+H+;91.0543:[C7H9-2H]+;159.1016:[C10H10N2]+H+;183.0667:[C11H10N3-H]+;223.0983:[C14H15N3-2H]+;237.1138:[C15H17N3-2H]+;295.1921:[C18H24N4-H]+;323.225:[C20H26N4]+H+ UHFFFAOYSA KALXAKFHYPVDPS 132.8967197662688 54.0426_51.2;69.0707_50.0;71.0855_79.9;83.0856_73.7;85.1004_78.7;91.0543_106.1;159.1016_50.0;183.0667_54.9;223.0983_97.4;237.1138_72.4;295.1921_50.0;323.225_59.9 12 114 1652 1652_CNP0219760 0.005188667461931151 0.4197985492475004 InChI=1S/C19H32O5/c1-12(10-16(21)22)6-8-18(4)13(2)7-9-19(5,14(3)20)15(18)11-17(23)24/h12-13,15H,6-11H2,1-5H3,(H,21,22)(H,23,24) 796.0;796.0;696.0;1044.0;796.0;1144.0;1244.0;1056.0;348.0;360.0;1156.0;1244.0;796.0 2 54.0426:[C]([C])([C])[C];69.0707:[C][C][C]([C])[C];71.0855:[C][C][C]([C])[C];83.0856:[C]([C])([C])[C]([C])[C];85.0276:[C]([C])[C]C(=O)[O];85.1004:[C]([C])([C])[C]([C])[C];97.0279:[C]([C]C(=O)[O])[C][C];115.0736:[C][C][C]([C])[C]C(=O)[O];195.099:[C]([C][C]([C])[C][C]=O)[C]([C])[C][C]C(=O)[O];197.0787:[C]([C][C][C]C(=O)[O])[C]([C])[C][C]C(=O)[O];209.1138:[C]1[C][C][C]([C])[C]([C]C(=O)[O])C1([C])C([C])=O;295.1921:[C]([C][C]([C])[C][C]=O)[C]([C])[C]([C]C(=O)[O])C([C])([C][C])C([C])=O;323.225:[C]([C][C]([C])[C][C]=O)C1([C])[C]([C])[C][C]C([C])(C([C])=O)[C]1[C]C(=O)[O] 340.2249741239999 CNP0262958 C19H32O5 54.0426:[C4H7-H]+;69.0707:[C5H10-H]+;71.0855:[C5H10]+H+;83.0856:[C6H11]+;85.0276:[C4H6O2-H]+;85.1004:[C6H11+H]+H+;97.0279:[C5H7O2-2H]+;115.0736:[C6H11O2]+;195.099:[C11H16O3-H]+;197.0787:[C10H15O4-2H]+;209.1138:[C12H18O3-H]+;295.1921:[C17H26O4]+H+;323.225:[C19H30O4]+H+ UHFFFAOYSA CULVMVQHBFCFEZ 132.70092279471564 54.0426_51.2;69.0707_50.0;71.0855_79.9;83.0856_73.7;85.0276_98.7;85.1004_78.7;97.0279_62.4;115.0736_58.7;195.099_63.7;197.0787_199.8;209.1138_64.9;295.1921_50.0;323.225_59.9 13 114 1652 1652_CNP0262958 0.005417137162429662 0.4114479009075718 InChI=1S/C19H32O5/c1-6-13-11-19(9-4,24-23-16(13)10-17(20)21-5)12-14(7-2)18-15(8-3)22-18/h12-13,15-16,18H,6-11H2,1-5H3 696.0;1056.0;1156.0;1056.0;808.0;1156.0;1256.0;808.0;1054.0;494.0;606.0;1072.0;1160.0;1244.0 2 54.0426:[C]([C])[C]=[C];69.0707:[C]([C])[C]([C])[C];71.0855:[C]([C])[C]([C])[C];83.0856:[C]([C])[C]([C])[C][C];85.0276:[C][C]C(=O)O[C];85.1004:[C]([C])[C]([C])[C][C];97.0279:[C]([C]C(=O)O[C])[C];115.0736:[C]([C])[C][C]([C][C]=O)[O];159.1016:[C]([C])[C]([C])[C]([C]C(=O)O[C])[O];195.099:[C]([C])[C]1[C]C([C][C])([C])OO[C]1[C][C]=O;197.0787:[C]([C])C1([C][C][C]([C]C(=O)O[C])OO1)[C];209.1138:[C]([C])C(=[C][C]([C][C])OO[C])[C]1[C]([C][C])O1;295.1921:[C]([C])C(=[C]C1([C][C])[C][C]([C])[C]([C][C]=O)OO1)[C]2[C]([C][C])O2;323.225:[C]([C])[C]([C]C([C][C])([C]=C([C][C])[C]1[C]([C][C])O1)[O])[C][C]C(=O)O[C] 340.224974124 CNP0256070 C19H32O5 54.0426:[C4H6]+;69.0707:[C5H9]+;71.0855:[C5H9+H]+H+;83.0856:[C6H11]+;85.0276:[C4H6O2-H]+;85.1004:[C6H11+H]+H+;97.0279:[C5H7O2-2H]+;115.0736:[C6H8O2+2H]+H+;159.1016:[C8H14O3]+H+;195.099:[C11H16O3-H]+;197.0787:[C10H15O4-2H]+;209.1138:[C12H19O3-2H]+;295.1921:[C17H25O4+H]+H+;323.225:[C19H32O4-H]+ UHFFFAOYSA CFXNHQNIKKFEDQ 130.0612311077647 54.0426_51.2;69.0707_50.0;71.0855_79.9;83.0856_73.7;85.0276_98.7;85.1004_78.7;97.0279_62.4;115.0736_58.7;159.1016_50.0;195.099_63.7;197.0787_199.8;209.1138_64.9;295.1921_50.0;323.225_59.9 14 114 1652 1652_CNP0256070 0.0054317734226112125 0.4064355537764004 InChI=1S/C19H32O5/c1-13(5-7-16(20)21)9-11-19(4)12-10-14(18(2,3)24)15(19)6-8-17(22)23/h9,14-15,24H,5-8,10-12H2,1-4H3,(H,20,21)(H,22,23) 696.0;696.0;1244.0;896.0;696.0;796.0;896.0;796.0;1056.0;448.0;696.0;360.0;1244.0 2 54.0426:C([C])([C])=[C];69.0707:[C][C]=C([C])[C];71.0855:[C][C]=C([C])[C];83.0856:[C][C]C([C])=[C][C];85.0276:[C]([C][C])C(=O)[O];85.1004:[C][C]C([C])=[C][C];97.0279:[C]([C][C]=[C])C(=O)[O];115.0736:[C]([C]C([C])=[C])C(=O)[O];159.1016:[C]([C][C][C]C([C])([C])[O])C(=O)[O];223.0983:[C]([C][C]=[C][C][C]([C])[C][C][C]C(=O)[O])C(=O)[O];237.1138:[C]([C][C]=[C][C]C([C])([C])[C][C][C]C(=O)[O])C(=O)[O];295.1921:[C]([C]C([C])=[C][C][C]([C])[C]([C][C]C(=O)[O])[C]C([C])([C])[O])[C]=O;323.225:[C]([C]C([C])=[C][C]C1([C])[C][C][C]([C]1[C][C]C(=O)[O])C([C])([C])[O])[C]=O 340.224974124 CNP0086567 C19H32O5 54.0426:[C4H6]+;69.0707:[C5H8]+H+;71.0855:[C5H8+2H]+H+;83.0856:[C6H10]+H+;85.0276:[C4H6O2-H]+;85.1004:[C6H10+2H]+H+;97.0279:[C5H6O2-H]+;115.0736:[C6H9O2+H]+H+;159.1016:[C8H14O3]+H+;223.0983:[C12H17O4-2H]+;237.1138:[C13H19O4-2H]+;295.1921:[C17H26O4]+H+;323.225:[C19H30O4]+H+ UHFFFAOYSA IDHHDXMWDQBKJS 128.47679711944778 54.0426_51.2;69.0707_50.0;71.0855_79.9;83.0856_73.7;85.0276_98.7;85.1004_78.7;97.0279_62.4;115.0736_58.7;159.1016_50.0;223.0983_97.4;237.1138_72.4;295.1921_50.0;323.225_59.9 13 114 1652 1652_CNP0086567 0.0057514575575773 0.3979213389899573 InChI=1S/C20H28N4O/c1-23(2)17-10-8-15(9-11-17)19-21-22-20(25-19)16-12-13-24(14-16)18-6-4-3-5-7-18/h8-11,16,18H,3-7,12-14H2,1-2H3 1058.0;796.0;696.0;305.0;1158.0;405.0;1861.0;1731.0;1201.0;1586.0;1115.0;853.0;853.0;653.0 2 54.0426:[C][C][C][C];69.0707:[C]([C][C][C])[C];71.0855:[C]([C][C][C])[C];83.0856:[C]1[C][C][C][C][C]1;85.1004:[C]1[C][C][C][C][C]1;91.0543:[c]1[c]c([c][c][c]1)-[c];155.0349:[c]1[c]c([c][c][c]1)-c2nnc([C])o2;171.0308:[c]1[c]c([c][c]c1[N][C])-c2nn[c]o2;171.0457:[c]1[c]c([c][c]c1[N][C])-c2nn[c]o2;173.0463:[c]1[c]c([c][c]c1[N][C])-c2nn[c]o2;183.0667:[c]1[c]c([c][c][c]1)-c2nnc([C]([C])[C])o2;197.0787:[c]1[c]c([c][c][c]1)-c2nnc([C]([C][C])[C])o2;295.1921:[C]1[C][C][C][C]([C]1)N2[C][C][C]([C]2)[c]o[c]-c3[c][c]c([c][c]3)[N][C];323.225:[C]1[C][C][C][C]([C]1)N2[C][C][C]([C]2)[c]nn[c]-c3[c][c]c([c][c]3)N([C])[C] 340.226311516 CNP0166823 C20H28N4O 54.0426:[C4H7-H]+;69.0707:[C5H10-H]+;71.0855:[C5H10]+H+;83.0856:[C6H11]+;85.1004:[C6H11+H]+H+;91.0543:[C7H4+2H]+H+;155.0349:[C9H5N2O-2H]+;171.0308:[C9H7N3O-2H]+;171.0457:[C9H7N3O-2H]+;173.0463:[C9H7N3O]+;183.0667:[C11H9N2O-2H]+;197.0787:[C12H11N2O-2H]+;295.1921:[C19H25N2O-2H]+;323.225:[C20H28N4-H]+ UHFFFAOYSA GQOLTPTZDMIVDF 125.78540106517676 54.0426_51.2;69.0707_50.0;71.0855_79.9;83.0856_73.7;85.1004_78.7;91.0543_106.1;155.0349_53.7;171.0308_74.9;171.0457_71.2;173.0463_104.9;183.0667_54.9;197.0787_199.8;295.1921_50.0;323.225_59.9 14 114 1652 1652_CNP0166823 0.005064680818144988 0.3787469262199822 InChI=1S/C19H32O5/c1-15-18(22)17(19(23)24-15)13-9-7-5-3-2-4-6-8-11-16(21)12-10-14-20/h10,12-13,15-16,18,20-22H,2-9,11,14H2,1H3 896.0;796.0;796.0;696.0;796.0;1056.0;696.0;972.0;696.0;796.0;348.0;360.0 2 54.0426:[C]([C])[C][C];69.0707:[C]([C])[C][C][C];71.0855:[C]([C])[C][C][C];83.0856:[C][C][C][C][C][C];85.0276:[C]([C])([C])O[C]=O;85.1004:[C][C][C][C][C][C];97.0279:[C]1([C])[C][C]C(=O)O1;115.0736:[C]([C])[C]([C]=[C][C][O])[O];195.099:[C]([C][C])[C][C][C][C]=C1[C]([C]OC1=O)[O];209.1138:[C]([C][C][C])[C][C][C][C]=C1[C]([C]OC1=O)[O];295.1921:[C]([C][C][C][C][C][C]([C]=[C])[O])[C][C][C][C]=C1[C]([C]OC1=O)[O];323.225:[C]([C][C][C][C][C][C]([C]=[C][C])[O])[C][C][C][C]=C1[C]([C]([C])OC1=O)[O] 340.224974124 CNP0276882 C19H32O5 54.0426:[C4H8-2H]+;69.0707:[C5H10-H]+;71.0855:[C5H10]+H+;83.0856:[C6H12-H]+;85.0276:[C4H4O2]+H+;85.1004:[C6H12]+H+;97.0279:[C5H4O2]+H+;115.0736:[C6H11O2]+;195.099:[C11H16O3-H]+;209.1138:[C12H18O3-H]+;295.1921:[C17H26O4]+H+;323.225:[C19H30O4]+H+ UHFFFAOYSA YIKMJZNPRZKFGN 119.72425036996 54.0426_51.2;69.0707_50.0;71.0855_79.9;83.0856_73.7;85.0276_98.7;85.1004_78.7;97.0279_62.4;115.0736_58.7;195.099_63.7;209.1138_64.9;295.1921_50.0;323.225_59.9 12 114 1652 1652_CNP0276882 0.005860614485117795 0.3752703457390985 InChI=1S/C19H32O5/c1-15-18(22)17(19(23)24-15)13-11-9-7-5-3-2-4-6-8-10-12-16(21)14-20/h10,12-13,15-16,18,20-22H,2-9,11,14H2,1H3 696.0;796.0;696.0;696.0;696.0;1056.0;696.0;972.0;796.0;796.0;348.0;360.0 2 54.0426:[C]([C])[C]=[C];69.0707:[C]([C])[C][C]=[C];71.0855:[C]([C])[C][C][C];83.0856:[C]([C])[C][C][C]=[C];85.0276:[C]([C])([C])O[C]=O;85.1004:[C]([C])[C][C][C][C];97.0279:[C]1([C])[C][C]C(=O)O1;115.0736:[C]([C])[C]=[C][C]([C][O])[O];195.099:[C]([C])[C][C][C][C][C]=C1[C]([C]OC1=O)[O];209.1138:[C]([C][C])[C][C][C][C][C]=C1[C]([C]OC1=O)[O];295.1921:[C]([C][C][C][C][C]=[C][C][O])[C][C][C][C][C]=C1[C]([C]OC1=O)[O];323.225:[C]([C][C][C][C][C]=[C][C]([C])[O])[C][C][C][C][C]=C1[C]([C]([C])OC1=O)[O] 340.2249741239999 CNP0178309 C19H32O5 54.0426:[C4H6]+;69.0707:[C5H8]+H+;71.0855:[C5H10]+H+;83.0856:[C6H10]+H+;85.0276:[C4H4O2]+H+;85.1004:[C6H12]+H+;97.0279:[C5H4O2]+H+;115.0736:[C6H11O2]+;195.099:[C11H16O3-H]+;209.1138:[C12H18O3-H]+;295.1921:[C17H25O4+H]+H+;323.225:[C19H30O4]+H+ UHFFFAOYSA IBIKBKNWOCUBBK 118.62528173652775 54.0426_51.2;69.0707_50.0;71.0855_79.9;83.0856_73.7;85.0276_98.7;85.1004_78.7;97.0279_62.4;115.0736_58.7;195.099_63.7;209.1138_64.9;295.1921_50.0;323.225_59.9 12 114 1652 1652_CNP0178309 0.005872315616416863 0.3651529295143711 InChI=1S/C19H32O5/c1-11-3-5-17-13(7-11)8-18(22)12(2)16(17)6-4-14(20)9-15(21)10-19(23)24/h8,11-12,14-18,20-22H,3-7,9-10H2,1-2H3,(H,23,24) 1144.0;796.0;696.0;1044.0;708.0;1144.0;1244.0;1044.0;708.0;696.0;1256.0;360.0;1244.0 2 54.0426:[C]([C])[C][C];69.0707:[C][C][C]([C])[C];71.0855:[C][C][C]([C])[C];83.0856:[C]([C][C]([C])[C])[C];85.0276:[C]([C])[C]C(=O)[O];85.1004:[C]([C][C]([C])[C])[C];91.0543:[C]1[C][C][C]C(=[C])[C]1;115.0736:[C][C][C]([C][C]([C])[O])[O];159.1016:[C]([C][C][C][C]([C]C(=O)[O])[O])[C];189.165:[C]1[C][C]([C])[C]C2=[C][C][C]([C])[C]([C][C])[C]12;209.1138:[C]([C][C]([C][C][O])[O])[C]1[C]([C])[C]([C]=[C][C]1)[O];295.1921:[C]1[C][C][C]C(=[C])[C]1[C]([C][C][C]([C][C]([C]C(=O)[O])[O])[O])[C][C];323.225:[C]1[C][C]([C])[C]C2=[C][C]([C]([C])[C]([C][C][C][C][C]([C]C(=O)[O])[O])[C]12)[O] 340.224974124 CNP0290839 C19H32O5 54.0426:[C4H7-H]+;69.0707:[C5H10-H]+;71.0855:[C5H10]+H+;83.0856:[C6H11]+;85.0276:[C4H4O2]+H+;85.1004:[C6H11+H]+H+;91.0543:[C7H9-2H]+;115.0736:[C6H11O2]+;159.1016:[C8H12O3+2H]+H+;189.165:[C14H21]+;209.1138:[C12H19O3-2H]+;295.1921:[C17H27O4]+;323.225:[C19H30O4]+H+ UHFFFAOYSA MRKCPMGQBNMKTA 115.42710377301128 54.0426_51.2;69.0707_50.0;71.0855_79.9;83.0856_73.7;85.0276_98.7;85.1004_78.7;91.0543_106.1;115.0736_58.7;159.1016_50.0;189.165_53.7;209.1138_64.9;295.1921_50.0;323.225_59.9 13 114 1652 1652_CNP0290839 0.005904911616191561 0.360499569636787 InChI=1S/C19H32O5/c1-7-21-15-11-18(6)19(24-15)10-14(16(3,4)23-13(2)20)8-9-17(19,5)12-22-18/h14-15H,7-12H2,1-6H3 1144.0;1056.0;1156.0;1056.0;796.0;1156.0;1244.0;360.0;696.0;1492.0;820.0;1244.0;808.0 2 54.0426:[C][C][C][C];69.0707:[C]([C])[C]([C])[C];71.0855:[C]([C])[C]([C])[C];83.0856:[C]([C])([C])[C]([C])[C];85.0276:[C]([C])([C])O[C]=O;85.1004:[C]([C])([C])[C]([C])[C];97.0279:C([C])([C])([C])O[C]=O;115.0736:C([C])(=O)OC([C])([C])[C];159.1016:[C]([C])O[C]O[C]C([C])([C])O[C];195.099:[C]1([C]C2([C])C([C])(C([C])([C])[C]O2)O1)O[C];209.1138:[C]1[C][C][C]C23C1([C])[C]OC3([C])[C][C]([O])O2;295.1921:[C]1[C][C]([C]C23C1([C])[C]OC3([C])[C][C]O2)C([C])([C])OC([C])=O;323.225:[C]([C])O[C]1[C][C]([C])C2([C][C]([C][C]C2([C])[C])C([C])([C])OC([C])=O)O1 340.224974124 CNP0105982 C19H32O5 54.0426:[C4H7-H]+;69.0707:[C5H9]+;71.0855:[C5H9+H]+H+;83.0856:[C6H11]+;85.0276:[C4H6O2-H]+;85.1004:[C6H11+H]+H+;97.0279:[C5H7O2-2H]+;115.0736:[C6H10O2]+H+;159.1016:[C8H13O3+H]+H+;195.099:[C11H17O3-2H]+;209.1138:[C12H18O3-H]+;295.1921:[C17H27O4]+;323.225:[C19H32O4-H]+ UHFFFAOYSA WZOSFKXVOJBVII 113.95614788009976 54.0426_51.2;69.0707_50.0;71.0855_79.9;83.0856_73.7;85.0276_98.7;85.1004_78.7;97.0279_62.4;115.0736_58.7;159.1016_50.0;195.099_63.7;209.1138_64.9;295.1921_50.0;323.225_59.9 13 114 1652 1652_CNP0105982 0.005137433075597423 0.3494369088561554 InChI=1S/C19H32O5/c1-18(9-20)16-6-2-12-8-13(19(24,10-21)11-22)3-4-14(12)15(16)5-7-17(18)23/h2,13-17,20-24H,3-11H2,1H3 1144.0;1492.0;1392.0;1592.0;1392.0;1144.0;1244.0;796.0;1492.0;796.0;1144.0;360.0 2 54.0426:[C][C][C][C];69.0707:[C][C][C][C][C];71.0855:[C][C][C][C][C];83.0856:[C]([C])[C][C][C][C];85.0276:[C]([C])[C]([C][O])[O];91.0543:[C]1[C][C][C]C(=[C])[C]1;115.0736:[C]([C])[C]([C]([C])[C][O])[O];159.1016:[C](=[C])[C][C]([C])C([C][O])([C][O])[O];195.099:[C]1[C]=C([C][C]C([C][O])([C][O])[O])[C][C][C]1;209.1138:[C]1[C]=C([C][C]C([C][O])([C][O])[O])[C]([C])[C][C]1;295.1921:[C]1[C][C]([C]C2=[C][C][C]([C]([C])[C]12)[C]([C])[C][O])C([C][O])([C][O])[O];323.225:[C]1[C][C]([C]C2=[C][C][C]3[C]([C][C][C](C3([C])[C])[O])[C]12)C([C][O])([C][O])[O] 340.224974124 CNP0255072 C19H32O5 54.0426:[C4H7-H]+;69.0707:[C5H8]+H+;71.0855:[C5H8+2H]+H+;83.0856:[C6H10]+H+;85.0276:[C4H6O2-H]+;91.0543:[C7H9-2H]+;115.0736:[C6H12O2-H]+;159.1016:[C8H13O3+H]+H+;195.099:[C11H16O3-H]+;209.1138:[C12H18O3-H]+;295.1921:[C17H28O4-H]+;323.225:[C19H30O4]+H+ UHFFFAOYSA QANNRJPWPQWDMF 110.45917225503818 54.0426_51.2;69.0707_50.0;71.0855_79.9;83.0856_73.7;85.0276_98.7;91.0543_106.1;115.0736_58.7;159.1016_50.0;195.099_63.7;209.1138_64.9;295.1921_50.0;323.225_59.9 12 114 1652 1652_CNP0255072 0.0053316649119691485 0.3234938257896874 InChI=1S/C19H32O5/c1-8-11(4)17(22)14(7)18(12(5)15(20)9-2)24-19(23)13(6)16(21)10-3/h11-14,18H,8-10H2,1-7H3 796.0;1091.0;1191.0;708.0;808.0;1091.0;1291.0;460.0;843.0 2 69.0707:[C]([C])[C]([C])[C];71.0855:[C]([C])[C]([C])[C];85.0276:[C]([C])([C]=O)[C]=O;97.0279:[C]([C])(C([C])=O)[C]=O;115.0736:[C]([C])C([C]([C])[C]=O)=O;197.0787:[C]([C])C([C]([C])C(=O)O[C][C]([C])[C]=O)=O;209.1138:[C]([C])[C][C]([C])[C]OC([C]([C])C([C][C])=O)=O;295.1921:[C]([C])[C][C]([C])[C]([C]([C])C([C][C])=O)OC([C]([C])C([C][C])=O)=O;323.225:[C]([C])[C]([C])C([C]([C])[C]([C]([C])[C][C][C])OC([C]([C])C([C][C])=O)=O)=O 340.224974124 CNP0369674 C19H32O5 69.0707:[C5H9]+;71.0855:[C5H9+H]+H+;85.0276:[C4H4O2]+H+;97.0279:[C5H6O2-H]+;115.0736:[C6H9O2+H]+H+;197.0787:[C10H14O4-H]+;209.1138:[C12H19O3-2H]+;295.1921:[C17H27O4]+;323.225:[C19H32O4-H]+ UHFFFAOYSA YVNLIKGLYXFWBE 102.25840293548872 69.0707_50.0;71.0855_79.9;85.0276_98.7;97.0279_62.4;115.0736_58.7;197.0787_199.8;209.1138_64.9;295.1921_50.0;323.225_59.9 9 114 1652 1652_CNP0369674 0.005139335102381688 0.3129196615915027 InChI=1S/C17H32N4OS/c1-13(2)19-17(22)18-10-16-9-14-3-4-21(16)12-15(14)11-20-5-7-23-8-6-20/h13-16H,3-12H2,1-2H3,(H2,18,19,22) 1125.0;1125.0;1125.0;1082.0;937.0;1406.0;360.0 2 54.0426:[C][C][N][C];91.0543:[C]([C][N][C])[S];159.1016:[C]([C]N([C])[C][C][C][N])S[C];195.099:[C]1[C][C]2[C][C]N1[C][C]2[C][N][C][C][S];209.1138:[C]1[C][C]2[C][C]([C])N1[C][C]2[C][N][C][C][S];295.1921:[C]1[C][C]2[C][C]([C]N=[C][N][C]([C])[C])N1[C][C]2[C][N][C][C][S];323.225:[C]1[C][C]2[C][C]([C]N=[C][N][C]([C])[C])N1[C][C]2[C]N3[C][C]S[C][C]3 340.229682644 CNP0258066 C17H32N4OS 54.0426:[C3H6N-2H]+;91.0543:[C3H6NS+2H]+H+;159.1016:[C7H13N2S+H]+H+;195.099:[C10H17N2S-2H]+;209.1138:[C11H19N2S-2H]+;295.1921:[C15H26N4S]+H+;323.225:[C17H30N4S]+H+ UHFFFAOYSA OBOZDKUHOSJXEH 98.91584410721924 54.0426_51.2;91.0543_106.1;159.1016_50.0;195.099_63.7;209.1138_64.9;295.1921_50.0;323.225_59.9 7 114 1652 1652_CNP0258066 0.004691769596197262 0.3050664636566881 InChI=1S/C22H29NO2/c1-21(2)17-22(13-15-25-21,19-6-4-3-5-7-19)12-14-23-16-18-8-10-20(24)11-9-18/h3-11,23-24H,12-17H2,1-2H3/p+1 1324.0;865.0;808.0;2120.0;1113.0;1201.0;360.0 2 54.0426:[c][c][c][c];91.0543:[c]1[c]c([c][c][c]1)[C];159.1016:[c]1[c][c][c]c([c]1)C([C][C][N+])([C])[C];189.165:[c]1[c][c][c]c([c]1)C([C][C])([C])[C][C]([C])[C];209.1138:[c]1[c][c][c]c([c]1)[C][C][C][N+][C]c([c][c])[c][c];295.1921:[c]1[c][c][c]c([c]1)[C]([C][C][N+][C]c2[c][c]c([c][c]2)[O])[C][C]([C])[C];323.225:[c]1[c][c][c]c([c]1)C2([C][C][N+][C]c3[c][c][c][c][c]3)[C][C]OC([C])([C])[C]2 340.22710562009 CNP0207181 C22H30NO2+ 54.0426:[C4H4+H]+H+;91.0543:[C7H4+2H]+H+;159.1016:[C11H15N-2H]+;189.165:[C14H19+H]+H+;209.1138:[C15H17N-2H]+;295.1921:[C20H26NO-H]+;323.225:[C22H28NO]+H+ UHFFFAOYSA SUYSFVCOGZNFRU 96.4333995758899 54.0426_51.2;91.0543_106.1;159.1016_50.0;189.165_53.7;209.1138_64.9;295.1921_50.0;323.225_59.9 7 114 1652 1652_CNP0207181 0.004829772319645448 0.3005287273649278 InChI=1S/C17H32N4OS/c1-2-14-13-21-5-3-15(14)11-16(21)12-19-17(23)18-4-6-20-7-9-22-10-8-20/h14-16H,2-13H2,1H3,(H2,18,19,23) 1161.0;1158.0;1158.0;1349.0;1449.0;1349.0;1449.0;765.0;1125.0;820.0 2 54.0426:[C]([C])[N][C];69.0707:[C]([C])[C]([C])[C];71.0855:[C]([C])[C]([C])[C];83.0856:[C]([C])[C]([C])[C][C];85.1004:[C]([C])[C]([C])[C][C];159.1016:[C]([C]N=[C][S])N([C][C])[C][C];195.099:[C]1[C][C]2[C][C]([C][N][C][S])N1[C][C]2[C];237.1138:[C]1[C][C]2[C][C]([C][N]C(=N[C][C][N])[S])N1[C][C]2;295.1921:[C]([C])[C]1[C]N2[C][C][C]1[C][C]2[C][N]C(=N[C][C][N][C][C])[S];323.225:[C]([C])[C]1[C]N2[C][C][C]1[C][C]2[C][N]C(=N[C][C]N([C][C])[C][C])[S] 340.229682644 CNP0013119 C17H32N4OS 54.0426:[C3H6N-2H]+;69.0707:[C5H9]+;71.0855:[C5H9+H]+H+;83.0856:[C6H11]+;85.1004:[C6H11+H]+H+;159.1016:[C7H13N2S+H]+H+;195.099:[C10H17N2S-2H]+;237.1138:[C11H19N4S-2H]+;295.1921:[C15H28N4S-H]+;323.225:[C17H32N4S-H]+ UHFFFAOYSA QXUSIUUIOTVUKG 94.99899301494526 54.0426_51.2;69.0707_50.0;71.0855_79.9;83.0856_73.7;85.1004_78.7;159.1016_50.0;195.099_63.7;237.1138_72.4;295.1921_50.0;323.225_59.9 10 114 1652 1652_CNP0013119 0.004664211272434215 0.2890674421824645 InChI=1S/C20H26N4O/c1-13-22-18(16-5-3-4-6-20(16)25-2)10-19(23-13)17-12-24-8-7-14(17)9-15(24)11-21/h3-6,10,14-15,17H,7-9,11-12,21H2,1-2H3/p+2 1324.0;1013.0;1144.0;1772.0;896.0;1773.0;808.0;1672.0 2 54.0426:[c]([c][c])[c];159.1016:[c]([c][c][c]-c1[c][c]nc([C])[n+]1)[c];171.0457:[c]1[c][c]c(-c([c])[n+][c][n])c([c]1)O[C];183.0667:[c]1[c][c]c(-c2[c][c]n[c][n+]2)c([c]1)O[C];195.099:[c]1[c][c]c(-c2[c]c([C][C])nc([C])[n+]2)[c][c]1;197.0787:[c]1[c][c]c(-c2[c]c([C])n[c][n+]2)c([c]1)O[C];237.1138:[c]([c])[c]-c1[c]c([C]2[C]N3[C][C][C]2[C][C]3)nc([C])[n+]1;295.1921:[c]1[c][c]c(-c2[c]c([C]3[C]N4[C][C][C]3[C][C]4[C][N+])n[c][n+]2)[c][c]1 340.22521435618 CNP0052097 C20H28N4O+2 54.0426:[C4H4+H]+H+;159.1016:[C10H9N2+H]+H+;171.0457:[C10H9N2O-2H]+;183.0667:[C11H9N2O-2H]+;195.099:[C13H11N2]+;197.0787:[C12H10N2O-H]+;237.1138:[C15H17N3-2H]+;295.1921:[C18H21N4+H]+H+ UHFFFAOYSA XPFGWZKYQFKTAW 91.37600974629753 54.0426_51.2;159.1016_50.0;171.0457_71.2;183.0667_54.9;195.099_63.7;197.0787_199.8;237.1138_72.4;295.1921_50.0 8 114 1652 1652_CNP0052097 0.004645578916748317 0.2837633179056252 InChI=1S/C22H29NO2/c1-23-19(15-21(24)17-9-4-2-5-10-17)13-8-14-20(23)16-22(25)18-11-6-3-7-12-18/h2-7,9-12,19-22,24-25H,8,13-16H2,1H3/p+1 1101.0;1001.0;1101.0;808.0;1056.0;896.0;1013.0;360.0 2 54.0426:[C]([C][C])[C];69.0707:[C][C][C][C][C];71.0855:[C][C][C][C][C];91.0543:[c]1[c][c][c]c([c]1)[C];159.1016:[c]1[c][c][c]c([c]1)[C][C][C]([C])[N+][C];189.165:[C]1[C][C][C]([C][C][O])[N+]([C])[C]1[C][C][O];295.1921:[c]1[c][c][c]c([c]1)[C][C][C]([C])[N+]([C])[C][C][C](c2[c][c][c][c][c]2)[O];323.225:[c]1[c][c][c]c([c]1)[C][C][C]2[C][C][C][C]([C][C](c3[c][c][c][c][c]3)[O])[N+]2[C] 340.22710562009 CNP0108924 C22H30NO2+ 54.0426:[C4H7-H]+;69.0707:[C5H9]+;71.0855:[C5H9+H]+H+;91.0543:[C7H5+H]+H+;159.1016:[C11H13N]+;189.165:[C10H20NO2+2H]+H+;295.1921:[C20H24NO]+H+;323.225:[C22H28NO]+H+ UHFFFAOYSA OWGJQNXIWMMDTH 89.69934319417123 54.0426_51.2;69.0707_50.0;71.0855_79.9;91.0543_106.1;159.1016_50.0;189.165_53.7;295.1921_50.0;323.225_59.9 8 114 1652 1652_CNP0108924 0.004791700992290609 0.2827909018801741 InChI=1S/C22H29NO2/c1-15-7-6-10-22(2)12-20-17(11-19(15)22)18(21(24)25-20)14-23-13-16-8-4-3-5-9-16/h3-5,8-9,11,15,17-18,20,23H,6-7,10,12-14H2,1-2H3/p+1 1144.0;796.0;696.0;1404.0;1144.0;1756.0;305.0;1001.0;1256.0;1101.0;1013.0;1504.0;820.0 2 54.0426:[C]([C][C])[C];69.0707:[C]([C][C])[C][C];71.0855:[C]([C][C])[C][C];83.0856:[C]([C])[C]([C])[C][C];85.0276:[C]1[C][C]OC1=O;85.1004:[C][C][C][C]([C])[C];91.0543:[c]1[c][c][c]c([c]1)[C];97.0279:[C]1([C])[C][C]OC1=O;115.0736:[C]1([C][N+])[C][C]OC1=O;159.1016:[c]1[c][c][c]c([c]1)[C][N+][C][C][C][C];189.165:[C]1[C][C]C2([C])[C][C][C]([C]=C2[C]1[C])[C][C];295.1921:[c]1[c][c][c]c([c]1)[C][N+][C][C][C]2[C]=C3[C][C][C][C]C3([C])[C][C]2[O];323.225:[c]1[c][c][c]c([c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nChI=1S/C22H29NO2/c1-15-7-6-10-22(2)12-20-17(11-19(15)22)18(21(24)25-20)14-23-13-16-8-4-3-5-9-16/h3-5,8-9,17-20,23H,1,6-7,10-14H2,2H3/p+1 696.0;696.0;1756.0;1404.0;1144.0;1756.0;305.0;1001.0;1256.0;1101.0;1013.0;1504.0;820.0 2 54.0426:[C]([C])[C]=[C];69.0707:[C]([C][C])[C]=[C];71.0855:[C]([C])[C]([C])[C];83.0856:[C]([C])[C]([C])[C][C];85.0276:[C]1[C][C]OC1=O;85.1004:[C][C][C][C]([C])[C];91.0543:[c]1[c][c][c]c([c]1)[C];97.0279:[C]1([C])[C][C]OC1=O;115.0736:[C]1([C][N+])[C][C]OC1=O;159.1016:[c]1[c][c][c]c([c]1)[C][N+][C][C][C][C];189.165:[C]1[C][C]C2([C])[C][C][C]([C][C]2C1=[C])[C][C];295.1921:[c]1[c][c][c]c([c]1)[C][N+][C][C][C]2[C][C]3C(=[C])[C][C][C][C]3[C][C]2[O];323.225:[c]1[c][c][c]c([c]1)[C][N+][C][C]([C]2[C][C]3C(=[C])[C][C][C]C3([C])[C][C]2)[C]=O 340.22710562009 CNP0043850 C22H30NO2+ 54.0426:[C4H6]+;69.0707:[C5H8]+H+;71.0855:[C5H9+H]+H+;83.0856:[C6H10]+H+;85.0276:[C4H3O2+H]+H+;85.1004:[C6H11+H]+H+;91.0543:[C7H7]+;97.0279:[C5H5O2]+;115.0736:[C5H7NO2+H]+H+;159.1016:[C11H14N-H]+;189.165:[C14H21]+;295.1921:[C20H27NO-2H]+;323.225:[C22H30NO-H]+ UHFFFAOYSA MJVYKYYKLLTUEQ 88.88891443701836 54.0426_51.2;69.0707_50.0;71.0855_79.9;83.0856_73.7;85.0276_98.7;85.1004_78.7;91.0543_106.1;97.0279_62.4;115.0736_58.7;159.1016_50.0;189.165_53.7;295.1921_50.0;323.225_59.9 13 114 1652 1652_CNP0043850 0.004841583366279154 0.2689944490924648 InChI=1S/C17H32N4OS/c1-22-9-5-18-17(23)19-11-16-10-14-4-8-21(16)13-15(14)12-20-6-2-3-7-20/h14-16H,2-13H2,1H3,(H2,18,19,23) 1118.0;1158.0;1158.0;348.0;1466.0;1115.0 2 54.0426:[C]([C])[C][N];159.1016:[C]1[C][C][C][C]([C][N][C][S])[N]1;195.099:[C]1[C][C]2[C][C]([C][N][C][S])N1[C][C]2[C];223.0983:[C]1[C][C]2[C][C]([C][N]C(=[N])[S])N1[C][C]2[C][N];237.1138:[C]1[C][C]2[C][C]([C][N]C(=N[C])[S])N1[C][C]2[C][N];295.1921:[C]1[C][C]N([C]1)[C][C]2[C]N3[C][C][C]2[C][C]3[C][N]C(=N[C])[S] 340.229682644 CNP0072372 C17H32N4OS 54.0426:[C3H6N-2H]+;159.1016:[C7H12N2S+2H]+H+;195.099:[C10H17N2S-2H]+;223.0983:[C10H17N4S-2H]+;237.1138:[C11H19N4S-2H]+;295.1921:[C15H27N4S]+ UHFFFAOYSA GJSLCXKENLEMKZ 85.03081224366281 54.0426_51.2;159.1016_50.0;195.099_63.7;223.0983_97.4;237.1138_72.4;295.1921_50.0 6 114 1652 1652_CNP0072372 0.004531650608301101 0.2660608681048156 InChI=1S/C22H29NO2/c1-16(2)12-20-19-14-22(25-15-17-8-6-5-7-9-17)21(24-4)13-18(19)10-11-23(20)3/h5-9,13-14,16,20H,10-12,15H2,1-4H3/p+1 1101.0;1213.0;753.0;1013.0;653.0;2141.0;1572.0;360.0;1584.0;1784.0;765.0 2 54.0426:[C]([C])[C][C];69.0707:[C]([C])([C])[C][C];71.0855:[C]([C])([C])[C][C];83.0856:[C]([C])([C])[C][C][c];85.0276:[c]([c]O[C])O[C];91.0543:[c]1[c][c][c]c([c]1)[C];97.0279:c([c])(c([c])[O])O[C];171.0457:[c]1[c][c][c]c([c]1)[C]Oc([c])c([c])[O];235.0988:[c]1[c][c][c]c([c]1)[C]Oc2[c][c]c([C][C][N+][C])[c][c]2;237.1138:[c]1[c][c][c]c([c]1)[C]Oc2[c][c]c([C][C][N+][C])[c][c]2;295.1921:[c]1[c][c][c]c([c]1)[C]Oc2[c]c3c([C][C][N+][C]3[C][C]([C])[C])[c][c]2 340.22710562009 CNP0025518 C22H30NO2+ 54.0426:[C4H7-H]+;69.0707:[C5H10-H]+;71.0855:[C5H10]+H+;83.0856:[C6H10]+H+;85.0276:[C4H5O2]+;91.0543:[C7H7]+;97.0279:[C5H5O2]+;171.0457:[C11H9O2-2H]+;235.0988:[C16H15NO-2H]+;237.1138:[C16H15NO]+;295.1921:[C20H23NO+H]+H+ UHFFFAOYSA RZFYKKKRSXBCHL 84.10348911486236 54.0426_51.2;69.0707_50.0;71.0855_79.9;83.0856_73.7;85.0276_98.7;91.0543_106.1;97.0279_62.4;171.0457_71.2;235.0988_94.9;237.1138_72.4;295.1921_50.0 11 114 1652 1652_CNP0025518 0.004604575082246112 0.2448149546781874 InChI=1S/C22H29NO2/c1-18(12-13-19-8-3-2-4-9-19)16-22(24)25-17-20-10-7-15-23-14-6-5-11-21(20)23/h2-4,8-9,12-13,16,20-21H,5-7,10-11,14-15,17H2,1H3/p+1 960.0;896.0;1113.0;708.0;612.0;796.0;808.0;1496.0;1101.0;843.0 2 54.0426:C([C])([C])=[C];69.0707:[C]=[C]C([C])=[C];71.0855:[C]([C][C])[C][C];85.0276:[C]([C])=[C]C(=O)[O];91.0543:[c]1[c][c][c]c([c]1)[C];97.0279:[C]([C])=[C]C(=O)O[C];115.0736:[C]([C][C])[C][C]O[C]=O;171.0457:[c]1[c][c][c]c([c]1)[C]=[C][C]=[C]C(=O)[O];295.1921:[c]1[c][c][c]c([c]1)[C]=[C]C([C])=[C][C]O[C][C]2[C][C][C][N+][C]2[C][C];323.225:[c]1[c][c][c]c([c]1)[C]=[C]C([C])=[C][C]O[C][C]2[C][C][C][N+]3[C][C][C][C][C]23 340.22710562009 CNP0061800 C22H30NO2+ 54.0426:[C4H5]+H+;69.0707:[C5H6+2H]+H+;71.0855:[C5H9+H]+H+;85.0276:[C4H4O2]+H+;91.0543:[C7H6]+H+;97.0279:[C5H6O2-H]+;115.0736:[C6H9O2+H]+H+;171.0457:[C11H8O2-H]+;295.1921:[C20H26NO-H]+;323.225:[C22H30NO-H]+ UHFFFAOYSA LFSIDNBLRSULJS 77.38752422555066 54.0426_51.2;69.0707_50.0;71.0855_79.9;85.0276_98.7;91.0543_106.1;97.0279_62.4;115.0736_58.7;171.0457_71.2;295.1921_50.0;323.225_59.9 10 114 1652 1652_CNP0061800 0.00464072426244779 0.2328994122573512 InChI=1S/C20H28N4O/c1-3-10-23(2)14-17-15-24-11-9-16(17)12-19(24)13-21-20(25)22-18-7-5-4-6-8-18/h1,4-8,16-17,19H,9-15H2,2H3,(H2,21,22,25) 610.0;908.0;1113.0;360.0 2 54.0426:C(#[C])[C][N];159.1016:[c]1[c][c][c]c([c]1)[N][C]=N[C][C][C];295.1921:[c]1[c][c][c]c([c]1)[N][C]=N[C][C]2[C][C]3[C][C]N2[C][C]3[C]N([C])[C];323.225:C(#[C])[C]N([C])[C][C]1[C]N2[C][C][C]1[C][C]2[C]N=[C][N]c3[c][c][c][c][c]3 340.226311516 CNP0061545 C20H28N4O 54.0426:[C3H3N]+H+;159.1016:[C10H9N2+H]+H+;295.1921:[C18H25N4-2H]+;323.225:[C20H26N4]+H+ UHFFFAOYSA MFSCSGBXHMMZNQ 73.62094742894455 54.0426_51.2;159.1016_50.0;295.1921_50.0;323.225_59.9 4 114 1652 1652_CNP0061545 0.004387900625057994 0.1835859140753662 InChI=1S/C20H28N4O/c1-13(2)18-10-16(11-20-24-23-15(4)25-20)14(3)9-17(18)12-22-19-7-5-6-8-21-19/h5-9,13,16-18H,10-12H2,1-4H3,(H,21,22) 1044.0;796.0;696.0;1001.0;1101.0;2252.0;1774.0;796.0;1586.0 2 54.0426:C([C])(=[C])[C];69.0707:[C]([C])([C])[C][C];71.0855:[C]([C])([C])[C][C];83.0856:[C]([C])([C])[C][C][C];85.1004:[C]([C])([C])[C][C][C];91.0543:C([C])(=[C])[C]([C])[C][c];159.1016:[c]1[c][c]c(n[c]1)[N][C][C][C]=[C][C];295.1921:[c]1[c][c]c(n[c]1)[N][C][C]2[C]=C([C])[C]([C][C]2[C][C])[C][c]o[c][C];323.225:[c]1[c][c]c(n[c]1)[N][C][C]2[C]=C([C])[C]([C][C]2[C]([C])[C])[C][c]nn[c][C] 340.226311516 CNP0248743 C20H28N4O 54.0426:[C4H5]+H+;69.0707:[C5H10-H]+;71.0855:[C5H10]+H+;83.0856:[C6H11]+;85.1004:[C6H11+H]+H+;91.0543:[C7H9-2H]+;159.1016:[C10H12N2-H]+;295.1921:[C19H25N2O-2H]+;323.225:[C20H28N4-H]+ UHFFFAOYSA HOOVOIKKLPLEMQ 58.03264507126576 54.0426_51.2;69.0707_50.0;71.0855_79.9;83.0856_73.7;85.1004_78.7;91.0543_106.1;159.1016_50.0;295.1921_50.0;323.225_59.9 9 114 1652 1652_CNP0248743 0.004227271032951117 0.1630849823496418 InChI=1S/C17H32N4OS/c1-4-7-20(2)12-15-13-21-8-5-14(15)10-16(21)11-19-17(23)18-6-9-22-3/h4,14-16H,1,5-13H2,2-3H3,(H2,18,19,23) 710.0;1118.0;348.0;1466.0 2 54.0426:[C](=[C])[C][N];159.1016:[C]1[C][C][C][C]([C][N][C][S])[N]1;195.099:[C]1[C][C]2[C][C]([C][N][C][S])N1[C][C]2[C];295.1921:[C](=[C])[C]N([C])[C][C]1[C]N2[C][C][C]1[C][C]2[C][N]C(=N[C])[S] 340.229682644 CNP0004355 C17H32N4OS 54.0426:[C3H5N-H]+;159.1016:[C7H12N2S+2H]+H+;195.099:[C10H17N2S-2H]+;295.1921:[C15H27N4S]+ UHFFFAOYSA YFEBVOJPUQKYJV 51.55217351405901 54.0426_51.2;159.1016_50.0;195.099_63.7;295.1921_50.0 4 114 1652 1652_CNP0004355 0.00412111037853299 1.0 InChI=1S/C19H30O5/c1-2-3-4-5-6-7-8-9-10-11-12-24-19(23)15-13-16(20)18(22)17(21)14-15/h13-14,20-22H,2-12H2,1H3 796.0;1772.0;808.0;348.0;796.0;808.0;1572.0;348.0;1191.0;1584.0;796.0;708.0;808.0;808.0;808.0;1684.0;1572.0;808.0;1224.0;1772.0;1772.0;820.0;360.0;1684.0;1584.0;908.0;708.0;808.0;360.0;460.0;908.0;708.0;808.0;1572.0;448.0 2 69.07:[C]([C])[C][C][C];71.0496:[C]([C])[C][C][O];71.0856:[C]([C])[C][C][C];83.0861:[C]([C])[C][C][C][C];85.1015:[C]([C])[C][C][C][C];95.0159:[c]([c])c(c([c])[O])[O];97.1015:[C]([C])[C][C][C][C][C];139.005:[c]([c]c(c([c][O])[O])[O])[C]=O;141.0197:[c]([c]c([c][O])[O])C(=O)O[C];143.0696:[C]([C])[C]OC([c][c][c][O])=O;151.0051:c1([c][c]c(c([c]1)[O])[O])C(=O)[O];153.021:c1([c]c(c(c([c]1)[O])[O])[O])[C]=O;154.9996:[c]([c]c(c([c][O])[O])[O])C(=O)[O];157.0172:[c]([c]c(c([c][O])[O])[O])C(=O)[O];163.0058:c1([c][c]c(c([c]1)[O])[O])C(=O)O[C];165.0217:c1([c][c]c(c([c]1)[O])[O])C(=O)O[C];167.0377:c1([c][c]c(c([c]1)[O])[O])C(=O)O[C];169.0017:c1([c]c(c(c([c]1)[O])[O])[O])C(=O)[O];171.0325:c1([c]c(c(c([c]1)[O])[O])[O])C(=O)[O];177.006:[C]([C])OC(c1[c][c]c(c([c]1)[O])[O])=O;179.0394:[C]([C])OC(c1[c][c]c(c([c]1)[O])[O])=O;181.0525:[C]([C])OC(c1[c][c]c(c([c]1)[O])[O])=O;181.0842:[C]([C])[C][C][C]OC(c([c])[c][c][O])=O;185.0475:c1([c]c(c(c([c]1)[O])[O])[O])C(=O)O[C];187.0596:[C]([C])OC([c][c]c(c([c][O])[O])[O])=O;195.067:[C]([C])[C]OC(c1[c][c]c(c([c]1)[O])[O])=O;195.101:[C]([C])[C][C][C][C]OC(c([c])[c][c][O])=O;197.0768:[C]([C])[C]O[C]c1[c]c(c(c([c]1)[O])[O])[O];207.0672:[C]([C])[C][C]OC(c1[c][c]c(c([c]1)[O])[O])=O;209.0834:[C]([C])[C][C]OC(c1[c][c]c(c([c]1)[O])[O])=O;223.1001:[C]([C])[C][C][C]OC(c1[c][c]c(c([c]1)[O])[O])=O;237.1159:[C]([C])[C][C][C][C]OC(c1[c][c]c(c([c]1)[O])[O])=O;293.1794:[C]([C])[C][C][C][C][C][C][C][C]OC(c1[c][c]c(c([c]1)[O])[O])=O;297.2096:[C]([C])[C][C][C][C][C][C][C][C][C][C]OC([c][c]c([c][O])[O])=O;313.2056:[C]([C])[C][C][C][C][C][C][C][C][C]OC([c][c]c(c([c][O])[O])[O])=O 338.20932406 CNP0125250 C19H30O5 69.07:[C5H10-H]+;71.0496:[C4H8O-H]+;71.0856:[C5H11]+;83.0861:[C6H12-H]+;85.1015:[C6H13]+;95.0159:[C5H3O2]+;97.1015:[C7H14-H]+;139.005:[C6H4O4-H]+;141.0197:[C6H5O4]+;143.0696:[C7H8O3+2H]+H+;151.0051:[C7H4O4-H]+;153.021:[C7H5O4]+;154.9996:[C6H4O5-H]+;157.0172:[C6H4O5]+H+;163.0058:[C8H5O4-2H]+;165.0217:[C8H5O4]+;167.0377:[C8H5O4+H]+H+;169.0017:[C7H5O5]+;171.0325:[C7H5O5+H]+H+;177.006:[C9H7O4-2H]+;179.0394:[C9H7O4]+;181.0525:[C9H7O4+H]+H+;181.0842:[C10H13O3]+;185.0475:[C8H7O5+H]+H+;187.0596:[C8H8O5+2H]+H+;195.067:[C10H9O4+H]+H+;195.101:[C11H15O3]+;197.0768:[C10H11O4+H]+H+;207.0672:[C11H11O4]+;209.0834:[C11H11O4+H]+H+;223.1001:[C12H13O4+H]+H+;237.1159:[C13H15O4+H]+H+;293.1794:[C17H23O4+H]+H+;297.2096:[C17H28O4]+H+;313.2056:[C17H26O5+2H]+H+ UHFFFAOYSA RPWFJAMTCNSJKK 492.2983221183732 69.07_87.4;71.0496_73.1;71.0856_71.4;83.0861_76.7;85.1015_87.4;95.0159_82.1;97.1015_137.4;139.005_74.9;141.0197_73.1;143.0696_85.6;151.0051_73.1;153.021_105.3;154.9996_267.6;157.0172_92.8;163.0058_107.0;165.0217_74.9;167.0377_231.9;169.0017_137.4;171.0325_133.8;177.006_96.3;179.0394_71.4;181.0525_165.9;181.0842_94.5;185.0475_82.1;187.0596_119.5;195.067_117.7;195.101_71.4;197.0768_89.2;207.0672_169.5;209.0834_133.8;223.1001_105.3;237.1159_78.5;293.1794_80.3;297.2096_87.4;313.2056_285.4 35 101 1479 1479_CNP0125250 1.0 0.9785255345767208 InChI=1S/C19H30O5/c1-14-15(12-10-8-6-4-5-7-9-11-13-20)17(22)19(24-3)18(23-2)16(14)21/h20H,4-13H2,1-3H3 696.0;1508.0;696.0;1244.0;348.0;696.0;1044.0;448.0;696.0;1244.0;1044.0;1044.0;896.0;696.0;796.0;348.0;348.0;348.0;796.0;348.0;1060.0;1060.0;1060.0;908.0;1408.0;796.0;696.0;908.0;796.0;348.0;1044.0 2 69.07:[C]([C])[C][C][C];71.0496:[C]([C])[C][C]=O;71.0856:[C]([C])[C][C][C];79.0544:[C]([C])[C][C]=[C][C];83.0861:[C]([C][C])[C][C][C];85.1015:[C][C][C][C][C][C];93.0692:[C]([C])[C][C][C]=[C][C];95.0159:C([C])(=[C][C]=O)[C]=O;95.0498:[C]([C])C(=[C][C])[C]=O;95.0851:[C]([C][C][C])[C][C][C];97.1015:[C]([C][C][C])[C][C][C];141.0197:C([C]=O)(=C([C]=O)O[C])O[C];143.0696:[C]([C])C(C(=[C]O[C])O[C])=O;146.997:C1([C])=[C]C(C(=[C]C1=O)O[C])=O;153.021:C([C])(C(=C([C]=O)O[C])O[C])=O;165.0217:[C]1=[C]C(C(=C(C1=O)O[C])O[C])=O;167.0377:[C]1=[C]C(C(=C(C1=O)O[C])O[C])=O;175.028:[C]([C])C1=C([C])C([C]=C(C1=O)O[C])=O;179.0394:C1([C])=[C]C(C(=C(C1=O)O[C])O[C])=O;181.0525:C1([C])=[C]C(C(=C(C1=O)O[C])O[C])=O;181.0842:[C]([C])C(=[C][C])C(C(=[C]O[C])O[C])=O;195.067:C1([C])=C([C])C(C(=C(C1=O)O[C])O[C])=O;195.101:[C]([C])[C]C(=[C][C])C(C(=[C]O[C])O[C])=O;197.0768:C1([C])=C([C])C(C(=C(C1=O)O[C])O[C])=O;207.0672:[C]([C])[C]C1=[C]C(C(=C(C1=O)O[C])O[C])=O;209.0834:[C]([C])C1=C([C])C(C(=C(C1=O)O[C])O[C])=O;223.1001:[C]([C])[C]C1=C([C])C(C(=C(C1=O)O[C])O[C])=O;237.1159:[C]([C])[C][C]C1=C([C])C(C(=C(C1=O)O[C])O[C])=O;293.1794:[C]([C][C][C][C][C]C1=C([C])C(C(=C(C1=O)O[C])O[C])=O)[C][C];297.2096:[C]([C][C][C][C][C]C(=C([C])[C]=O)C([C]O[C])=O)[C][C][C][C][O];313.2056:[C]([C][C][C][C][C][C]C(C(=C([C]=O)O[C])O[C])=O)[C][C][C][C][O] 338.20932406 CNP0211695 C19H30O5 69.07:[C5H9]+;71.0496:[C4H4O+2H]+H+;71.0856:[C5H10]+H+;79.0544:[C6H9-2H]+;83.0861:[C6H11]+;85.1015:[C6H12]+H+;93.0692:[C7H11-2H]+;95.0159:[C5H3O2]+;95.0498:[C6H7O]+;95.0851:[C7H13-2H]+;97.1015:[C7H13]+;141.0197:[C6H6O4-H]+;143.0696:[C7H9O3+H]+H+;146.997:[C8H5O3-2H]+;153.021:[C7H6O4-H]+;165.0217:[C8H6O4-H]+;167.0377:[C8H6O4]+H+;175.028:[C10H9O3-2H]+;179.0394:[C9H8O4-H]+;181.0525:[C9H9O4]+;181.0842:[C10H13O3]+;195.067:[C10H11O4]+;195.101:[C11H15O3]+;197.0768:[C10H11O4+H]+H+;207.0672:[C11H12O4-H]+;209.0834:[C11H13O4]+;223.1001:[C12H15O4]+;237.1159:[C13H17O4]+;293.1794:[C17H25O4]+;297.2096:[C17H27O4+H]+H+;313.2056:[C17H27O5+H]+H+ UHFFFAOYSA JGPMMRGNQUBGND 481.7264788221039 69.07_87.4;71.0496_73.1;71.0856_71.4;79.0544_107.0;83.0861_76.7;85.1015_87.4;93.0692_76.7;95.0159_82.1;95.0498_99.9;95.0851_144.5;97.1015_137.4;141.0197_73.1;143.0696_85.6;146.997_94.5;153.021_105.3;165.0217_74.9;167.0377_231.9;175.028_82.1;179.0394_71.4;181.0525_165.9;181.0842_94.5;195.067_117.7;195.101_71.4;197.0768_89.2;207.0672_169.5;209.0834_133.8;223.1001_105.3;237.1159_78.5;293.1794_80.3;297.2096_87.4;313.2056_285.4 31 101 1479 1479_CNP0211695 0.007269404769319515 0.8680809592136768 InChI=1S/C19H30O5/c1-14(24-2)10-8-6-4-3-5-7-9-11-15-12-16(20)13-17(21)18(15)19(22)23/h12-14,20-21H,3-11H2,1-2H3,(H,22,23) 708.0;796.0;696.0;1772.0;348.0;708.0;1191.0;448.0;696.0;1772.0;1572.0;1572.0;908.0;708.0;348.0;348.0;348.0;908.0;1672.0;1224.0;808.0;1224.0;1772.0;1772.0;908.0;348.0;348.0;908.0;348.0;1191.0 2 69.07:[C]([C])[C][C][C];71.0496:[C]([C])[C]O[C];71.0856:[C]([C])[C][C][C];79.0544:[C]([C])[C][C][c][c];83.0861:[C]([C])[C][C][C][C];85.1015:[C][C][C][C][C][C];93.0692:[C]([C])[C][C][C][c][c];95.0159:c([c])([c]c([c])[O])[O];95.0498:[C]([C])[c][c]c([c])[O];95.0851:[C]([C])[C][C][C][C][C];97.1015:[C]([C])[C][C][C][C][C];132.9961:[c]1[c][c][c]c(c1C(=O)[O])[O];139.005:[c]([c]c(c([c])C(=O)[O])[O])[O];141.0197:c([c])([c]c([c]C(=O)[O])[O])[O];143.0696:[C]([C])[C][c]c([c][O])C(=O)[O];146.997:c1([C])[c][c][c]c(c1C(=O)[O])[O];153.021:[c]1[c]c([c]c(c1C(=O)[O])[O])[O];167.0377:c1([C])[c]c([c]c(c1C(=O)[O])[O])[O];175.028:[C]([C])[C]c1[c][c][c]c(c1C(=O)[O])[O];181.0525:[C]([C])c1[c]c([c]c(c1C(=O)[O])[O])[O];181.0842:[C]([C])[C]c1[c]c([c]c(c1[C][O])[O])[O];195.067:[C]([C])[C]c1[c]c([c]c(c1C(=O)[O])[O])[O];195.101:[C]([C])[C][C]c1[c]c([c]c(c1[C][O])[O])[O];197.0768:[C]([C])[C]c1[c]c([c]c(c1C(=O)[O])[O])[O];209.0834:[C]([C])[C][C]c1[c]c([c]c(c1C(=O)[O])[O])[O];223.1001:[C]([C])[C][C][C]c1[c]c([c]c(c1C(=O)[O])[O])[O];237.1159:[C][C][C][C][C][C]c1[c]c([c]c(c1C(=O)[O])[O])[O];293.1794:[C]([C][C][C][C][C]c1[c]c([c]c(c1C(=O)[O])[O])[O])[C][C][C][C];297.2096:[C]([C][C][C][C][C][c]c(c([c])[O])C(=O)[O])[C][C][C][C]([C])O[C];313.2056:[C]([C][C][C][C][C][c]c(c([c][c][O])[O])C(=O)[O])[C][C][C][C]O[C] 338.20932406 CNP0330908 C19H30O5 69.07:[C5H9]+;71.0496:[C4H8O-H]+;71.0856:[C5H10]+H+;79.0544:[C6H9-2H]+;83.0861:[C6H11]+;85.1015:[C6H12]+H+;93.0692:[C7H11-2H]+;95.0159:[C5H3O2]+;95.0498:[C6H7O]+;95.0851:[C7H13-2H]+;97.1015:[C7H13]+;132.9961:[C7H3O3-2H]+;139.005:[C6H4O4-H]+;141.0197:[C6H5O4]+;143.0696:[C7H8O3+2H]+H+;146.997:[C8H5O3-2H]+;153.021:[C7H5O4]+;167.0377:[C8H7O4]+;175.028:[C10H9O3-2H]+;181.0525:[C9H9O4]+;181.0842:[C10H11O3+H]+H+;195.067:[C10H11O4]+;195.101:[C11H13O3+H]+H+;197.0768:[C10H11O4+H]+H+;209.0834:[C11H13O4]+;223.1001:[C12H15O4]+;237.1159:[C13H17O4]+;293.1794:[C17H23O4+H]+H+;297.2096:[C17H28O4]+H+;313.2056:[C17H26O5+2H]+H+ UHFFFAOYSA GATBOCSPUDOBIM 427.35479968380105 69.07_87.4;71.0496_73.1;71.0856_71.4;79.0544_107.0;83.0861_76.7;85.1015_87.4;93.0692_76.7;95.0159_82.1;95.0498_99.9;95.0851_144.5;97.1015_137.4;132.9961_99.9;139.005_74.9;141.0197_73.1;143.0696_85.6;146.997_94.5;153.021_105.3;167.0377_231.9;175.028_82.1;181.0525_165.9;181.0842_94.5;195.067_117.7;195.101_71.4;197.0768_89.2;209.0834_133.8;223.1001_105.3;237.1159_78.5;293.1794_80.3;297.2096_87.4;313.2056_285.4 30 101 1479 1479_CNP0330908 0.006391518357945611 0.830507440662037 InChI=1S/C19H30O5/c1-4-5-6-7-8-13(2)11-14(3)18-16(20)12-15(19(23)24-18)9-10-17(21)22/h9,11,13,16,18,20H,4-8,10,12H2,1-3H3,(H,21,22) 448.0;696.0;1144.0;348.0;1256.0;696.0;972.0;696.0;348.0;1056.0;1256.0;1068.0;1256.0;796.0;696.0;708.0;808.0;1044.0;808.0;1244.0;808.0;796.0;1156.0;896.0;1268.0;1068.0;908.0;708.0;1244.0;808.0;1244.0;1044.0;796.0;348.0 2 69.07:[C]([C])[C]=[C][C];71.0496:[C](=[C])[C][C][O];71.0856:[C]([C])[C][C][C];79.0544:[C]([C])[C]=C([C])[C];83.0861:[C]([C])([C])[C]=[C][C];85.1015:[C]([C])[C][C][C][C];93.0692:[C]([C])([C])[C]=C([C])[C];95.0159:[C]([C]=[C][C]=O)[C]=O;95.0498:[C]([C])[C]=C([C])[C][O];95.0851:[C]([C])[C]([C])[C]=[C][C];97.1015:[C]([C])[C]([C])[C]=[C][C];139.005:[C]([C]=[C]C(=O)O[C])C(=O)[O];141.0197:[C]([C]=C([C])C(=O)[O])C(=O)[O];143.0696:[C][C]=C1[C][C]([C]OC1=O)[O];151.0051:[C]([C]=C([C][C])C(=O)[O])C(=O)[O];153.021:[C]([C]=C([C][C])C(=O)[O])C(=O)[O];165.0217:[C]([C]=C1[C][C][C]OC1=O)C(=O)[O];167.0377:[C]([C]=C1[C][C][C]OC1=O)C(=O)[O];169.0017:[C]([C]=[C]C(=O)O[C][C][O])C(=O)[O];171.0325:[C]([C]=C([C][C][O])C(=O)[O])C(=O)[O];179.0394:[C]([C]=[C]C(=O)O[C]C([C])=[C])C(=O)[O];181.0525:[C]([C]=[C]C(=O)O[C]C([C])=[C])C(=O)[O];181.0842:[C][C]=C1[C][C]([C](C([C])=[C])OC1=O)[O];185.0475:[C]([C]=C1[C][C]([C]OC1=O)[O])C(=O)[O];187.0596:[C]([C]=C1[C][C]([C]OC1=O)[O])C(=O)[O];195.067:[C]([C]=C1[C][C][C]([C][C])OC1=O)C(=O)[O];195.101:[C]([C])[C]=C([C])[C]1[C]([C]C(=[C])C(=O)O1)[O];197.0768:[C]([C]=[C][C][C]([C](C([C])=[C])[O])[O])C(=O)[O];207.0672:[C]([C]=C1[C][C][C](C([C])=[C])OC1=O)C(=O)[O];209.0834:[C]([C]=C1[C][C][C](C([C])=[C])OC1=O)C(=O)[O];223.1001:[C]([C]=[C]C(=O)O[C]C([C])=[C][C]([C])[C])C(=O)[O];237.1159:[C]([C]=C1[C][C][C](C([C])=[C][C][C])OC1=O)C(=O)[O];293.1794:[C]([C])[C][C][C][C][C]([C])[C]=C([C])[C]OC([C]=[C][C]C(=O)[O])=O;297.2096:[C]([C])[C][C][C][C]([C])[C]=C([C])[C]([C]([C][C]=[C][C]C(=O)[O])[O])[O] 338.2093240599999 CNP0148516 C19H30O5 69.07:[C5H8]+H+;71.0496:[C4H5O+H]+H+;71.0856:[C5H11]+;79.0544:[C6H9-2H]+;83.0861:[C6H10]+H+;85.1015:[C6H13]+;93.0692:[C7H11-2H]+;95.0159:[C5H2O2]+H+;95.0498:[C6H9O-2H]+;95.0851:[C7H12-H]+;97.1015:[C7H12]+H+;139.005:[C6H5O4-2H]+;141.0197:[C6H6O4-H]+;143.0696:[C7H8O3+2H]+H+;151.0051:[C7H5O4-2H]+;153.021:[C7H5O4]+;165.0217:[C8H7O4-2H]+;167.0377:[C8H7O4]+;169.0017:[C7H7O5-2H]+;171.0325:[C7H8O5-H]+;179.0394:[C9H9O4-2H]+;181.0525:[C9H9O4]+;181.0842:[C10H11O3+H]+H+;185.0475:[C8H9O5]+;187.0596:[C8H9O5+H]+H+;195.067:[C10H10O4]+H+;195.101:[C11H14O3]+H+;197.0768:[C10H13O4]+;207.0672:[C11H11O4]+;209.0834:[C11H11O4+H]+H+;223.1001:[C12H15O4]+;237.1159:[C13H15O4+H]+H+;293.1794:[C17H26O4-H]+;297.2096:[C17H27O4+H]+H+ UHFFFAOYSA XMARGTUPGWFYOK 408.8574195447452 69.07_87.4;71.0496_73.1;71.0856_71.4;79.0544_107.0;83.0861_76.7;85.1015_87.4;93.0692_76.7;95.0159_82.1;95.0498_99.9;95.0851_144.5;97.1015_137.4;139.005_74.9;141.0197_73.1;143.0696_85.6;151.0051_73.1;153.021_105.3;165.0217_74.9;167.0377_231.9;169.0017_137.4;171.0325_133.8;179.0394_71.4;181.0525_165.9;181.0842_94.5;185.0475_82.1;187.0596_119.5;195.067_117.7;195.101_71.4;197.0768_89.2;207.0672_169.5;209.0834_133.8;223.1001_105.3;237.1159_78.5;293.1794_80.3;297.2096_87.4 34 101 1479 1479_CNP0148516 0.006689815555244345 0.7914341017927393 InChI=1S/C19H30O5/c1-4-5-6-7-8-9-12-13(11-20)16-19(17(24-19)15(12)22)10-14(21)18(2,3)23-16/h8-9,14-17,20-22H,4-7,10-11H2,1-3H3 696.0;1668.0;808.0;348.0;1408.0;696.0;1056.0;1156.0;612.0;1044.0;1408.0;1868.0;1044.0;1308.0;348.0;896.0;696.0;708.0;1244.0;796.0;1868.0;696.0;1044.0;1144.0;1404.0;1256.0;1256.0;1256.0;1056.0;1156.0;1868.0 2 69.07:[C]([C])[C][C]=[C];71.0496:[C]([C])([C])[C][O];71.0856:[C]([C])[C][C][C];79.0544:[C]([C])[C][C]=[C][C];83.0861:[C]([C])[C][C][C]=[C];85.1015:[C]([C])[C][C][C][C];93.0692:[C]([C])[C][C][C]=[C][C];95.0159:[C]([C][O])[C][C]1[C]O1;95.0498:[C]([C])=[C][C]=[C][C][O];95.0851:[C]([C])[C][C][C]=[C][C];97.1015:[C]([C])[C][C][C][C]=[C];119.0852:[C]([C])[C][C][C][C]=[C][C]=[C];141.0197:[C]([C][O])[C]([C]1[C]([C][O])O1)[O];143.0696:[C]1([C]C2([C]O[C]1[C])[C]O2)[O];153.021:C1([C][O])=[C][C]([C]2[C]([C]1[O])O2)[O];167.0377:C1([C][O])=[C][C]([C]2C([C])([C]1[O])O2)[O];179.0394:[C](=[C])C1=C([C][O])[C]([C]2[C]([C]1[O])O2)[O];181.0525:[C](=[C])C1=C([C][O])[C]([C]2[C]([C]1[O])O2)[O];181.0842:[C]([C])=[C]C1=C([C][O])[C][C]2[C]([C]1[O])O2;185.0475:[C]([C][O])[C](C1([C][C][O])[C]([C][O])O1)[O];187.0596:[C]([C][O])[C](C1([C][C][O])[C]([C][O])O1)[O];195.067:[C]([C])=[C]C1=C([C][O])[C]([C]2[C]([C]1[O])O2)[O];195.101:[C]([C])[C]=[C]C1=C([C][O])[C][C]2[C]([C]1[O])O2;197.0768:C1([C][O])=[C][C]([C]2[C]([C]1O[C]([C])[C])O2)[O];207.0672:[C]1=[C][C]([C]2C3([C][C](C([C])([C])O[C]13)[O])O2)[O];209.0834:[C]1=[C][C]([C]2C3([C][C](C([C])([C])O[C]13)[O])O2)[O];223.1001:C1([C])=[C][C]([C]2C3([C][C](C([C])([C])O[C]13)[O])O2)[O];237.1159:[C](=[C])C1=[C][C]2C3([C][C](C([C])([C])O2)[O])[C]([C]1[O])O3;293.1794:[C]([C])[C][C][C][C]=[C]C1=[C][C]2C3([C][C]([C]([C])O2)[O])[C]([C]1[O])O3;297.2096:[C]([C])[C][C][C][C]=[C]C(=C([C][O])[C]OC([C])([C])[C]([C])[O])[C][O];313.2056:[C]([C])[C][C][C][C]=[C]C(=C([C][O])[C]OC([C])([C])[C][O])[C]([C][O])[O] 338.20932406 CNP0132317 C19H30O5 69.07:[C5H8]+H+;71.0496:[C4H8O-H]+;71.0856:[C5H11]+;79.0544:[C6H8-H]+;83.0861:[C6H10]+H+;85.1015:[C6H12]+H+;93.0692:[C7H10-H]+;95.0159:[C5H5O2-2H]+;95.0498:[C6H7O]+;95.0851:[C7H10]+H+;97.1015:[C7H13]+;119.0852:[C9H13-2H]+;141.0197:[C6H7O4-2H]+;143.0696:[C7H9O3+H]+H+;153.021:[C7H7O4-2H]+;167.0377:[C8H9O4-2H]+;179.0394:[C9H9O4-2H]+;181.0525:[C9H9O4]+;181.0842:[C10H11O3+H]+H+;185.0475:[C8H11O5-2H]+;187.0596:[C8H11O5]+;195.067:[C10H11O4]+;195.101:[C11H13O3+H]+H+;197.0768:[C10H13O4]+;207.0672:[C11H13O4-2H]+;209.0834:[C11H13O4]+;223.1001:[C12H15O4]+;237.1159:[C13H15O4+H]+H+;293.1794:[C17H24O4]+H+;297.2096:[C17H29O4]+;313.2056:[C17H28O5]+H+ UHFFFAOYSA BAJVQMTZYHWAMD 389.62168037982735 69.07_87.4;71.0496_73.1;71.0856_71.4;79.0544_107.0;83.0861_76.7;85.1015_87.4;93.0692_76.7;95.0159_82.1;95.0498_99.9;95.0851_144.5;97.1015_137.4;119.0852_94.5;141.0197_73.1;143.0696_85.6;153.021_105.3;167.0377_231.9;179.0394_71.4;181.0525_165.9;181.0842_94.5;185.0475_82.1;187.0596_119.5;195.067_117.7;195.101_71.4;197.0768_89.2;207.0672_169.5;209.0834_133.8;223.1001_105.3;237.1159_78.5;293.1794_80.3;297.2096_87.4;313.2056_285.4 31 101 1479 1479_CNP0132317 0.00627546164534515 0.7272648305357466 InChI=1S/C19H30O5/c1-4-5-6-7-8-13(2)11-14(3)18(22)16-12-15(19(23)24-16)9-10-17(20)21/h9,11,13,16,18,22H,4-8,10,12H2,1-3H3,(H,20,21) 448.0;696.0;696.0;348.0;696.0;972.0;696.0;348.0;1056.0;796.0;1256.0;796.0;696.0;708.0;808.0;1256.0;808.0;1244.0;808.0;808.0;1156.0;896.0;908.0;708.0;1244.0;1044.0;796.0;348.0 2 69.07:[C]([C])[C]=[C][C];71.0496:C([C])(=[C])[C][O];71.0856:[C]([C])[C][C][C];83.0861:[C]([C])([C])[C]=[C][C];85.1015:[C]([C])[C][C][C][C];95.0159:C1(=[C])[C][C]OC1=O;95.0498:C([C])(=[C])[C]([C][C])[O];95.0851:[C]([C])[C]([C])[C]=[C][C];97.1015:[C]([C])[C]([C])[C]=[C][C];139.005:[C]([C]=[C]C(=O)O[C])C(=O)[O];141.0197:[C]([C]=C([C])C(=O)[O])C(=O)[O];143.0696:[C][C]=C1[C][C]([C][O])OC1=O;165.0217:[C]([C]=C1[C][C]([C][O])OC1=O)[C]=O;167.0377:[C]([C]=C1[C][C]([C][O])OC1=O)[C]=O;169.0017:[C]([C]=[C]C(=O)O[C][C][O])C(=O)[O];171.0325:[C]([C]=[C]C(=O)O[C][C][O])C(=O)[O];181.0842:[C][C]=C1[C][C]([C](C([C])=[C])[O])OC1=O;185.0475:[C]([C]=C1[C][C]([C][O])OC1=O)C(=O)[O];187.0596:[C]([C]=C1[C][C]([C][O])OC1=O)C(=O)[O];195.067:[C]([C]=C1[C][C]([C]([C][C])[O])OC1=O)[C]=O;195.101:[C]([C])[C]=C([C])[C]([C]1[C]C(=[C])C(=O)O1)[O];197.0768:[C]([C]=[C][C][C]([C](C([C])=[C])[O])[O])C(=O)[O];207.0672:[C]([C]=C1[C][C]([C](C([C])=[C])[O])OC1=O)[C]=O;209.0834:[C]([C]=C1[C][C]([C](C([C])=[C])[O])OC1=O)[C]=O;223.1001:[C]([C]=[C][C][C]([C](C([C])=[C][C][C])[O])[O])C(=O)[O];237.1159:[C]([C]=C1[C][C]([C](C([C])=[C][C][C])[O])OC1=O)[C]=O;293.1794:[C]([C])[C][C][C]([C])[C]=C([C])[C]([C]1[C]C(=[C][C][C]=O)C(=O)O1)[O];297.2096:[C]([C])[C][C][C][C]([C])[C]=C([C])[C]([C]([C][C]=[C][C]C(=O)[O])[O])[O] 338.20932406000003 CNP0213791 C19H30O5 69.07:[C5H8]+H+;71.0496:[C4H6O]+H+;71.0856:[C5H11]+;83.0861:[C6H10]+H+;85.1015:[C6H13]+;95.0159:[C5H4O2-H]+;95.0498:[C6H9O-2H]+;95.0851:[C7H12-H]+;97.1015:[C7H12]+H+;139.005:[C6H5O4-2H]+;141.0197:[C6H6O4-H]+;143.0696:[C7H8O3+2H]+H+;165.0217:[C8H7O4-2H]+;167.0377:[C8H7O4]+;169.0017:[C7H7O5-2H]+;171.0325:[C7H7O5]+;181.0842:[C10H11O3+H]+H+;185.0475:[C8H9O5]+;187.0596:[C8H9O5+H]+H+;195.067:[C10H10O4]+H+;195.101:[C11H14O3]+H+;197.0768:[C10H13O4]+;207.0672:[C11H11O4]+;209.0834:[C11H11O4+H]+H+;223.1001:[C12H17O4-2H]+;237.1159:[C13H15O4+H]+H+;293.1794:[C17H23O4+H]+H+;297.2096:[C17H27O4+H]+H+ UHFFFAOYSA NNWCGBORNRHSIQ 358.03125580845114 69.07_87.4;71.0496_73.1;71.0856_71.4;83.0861_76.7;85.1015_87.4;95.0159_82.1;95.0498_99.9;95.0851_144.5;97.1015_137.4;139.005_74.9;141.0197_73.1;143.0696_85.6;165.0217_74.9;167.0377_231.9;169.0017_137.4;171.0325_133.8;181.0842_94.5;185.0475_82.1;187.0596_119.5;195.067_117.7;195.101_71.4;197.0768_89.2;207.0672_169.5;209.0834_133.8;223.1001_105.3;237.1159_78.5;293.1794_80.3;297.2096_87.4 28 101 1479 1479_CNP0213791 0.006438988180102159 0.685403331555507 InChI=1S/C19H30O5/c1-4-5-6-7-16(21)13-17(24-14(2)20)10-8-15-9-11-18(22)19(12-15)23-3/h9,11-12,16-17,21-22H,4-8,10,13H2,1-3H3 1772.0;796.0;348.0;1572.0;708.0;1772.0;708.0;908.0;1572.0;1684.0;1572.0;908.0;708.0;796.0;696.0;348.0;348.0;708.0;808.0;460.0;1224.0;796.0 2 69.07:[C][C]c([c])[c];71.0496:[C]([C])[C][C][O];71.0856:[C]([C])[C][C][C];79.0544:[C][C]c([c][c])[c];83.0861:[C]([C])[C][C][C][C];85.1015:[C]([C])[C][C][C][C];95.0159:[c]([c])c(c([c])[O])[O];95.0498:c([C])([c])[c][c]O[C];95.0851:[C]([C])[C][C][C][C][C];97.1015:[C]([C])[C][C][C][C][C];143.0696:[C]([C])[C]([C][C]OC([C])=O)[O];181.0842:[C]([C]c1[c][c]c(c([c]1)O[C])[O])[C][O];195.067:[C]([C][c][c]c([c][O])O[C])[C]OC([C])=O;195.101:[C]([C]c1[c][c]c(c([c]1)O[C])[O])[C]([C])[O];197.0768:[C]([C][c][c]c([c][O])O[C])[C]OC([C])=O;207.0672:[C]([C]c1[c][c]c(c([c]1)O[C])[O])[C]O[C]=O;209.0834:[C]([C]c1[c][c]c(c([c]1)O[C])[O])[C]O[C]=O;223.1001:[C]([C]c1[c][c]c(c([c]1)O[C])[O])[C]OC([C])=O;237.1159:[C]([C]c1[c][c]c(c([c]1)O[C])[O])[C]([C])OC([C])=O;293.1794:[C]([C])[C][C][C]([C][C]([C][C]c1[c][c]c([c][c]1)[O])OC([C])=O)[O];297.2096:[C]([C])[C][C][C][C]([C][C]([C][C]c1[c][c]c(c([c]1)O[C])[O])[O])[O];313.2056:[C]([C])[C][C][C][C]([C][C]([C][C][c][c]c([c][O])O[C])OC([C])=O)[O] 338.20932406000003 CNP0284867 C19H30O5 69.07:[C5H6+2H]+H+;71.0496:[C4H8O-H]+;71.0856:[C5H11]+;79.0544:[C6H7]+;83.0861:[C6H10]+H+;85.1015:[C6H10+2H]+H+;95.0159:[C5H4O2-H]+;95.0498:[C6H7O]+;95.0851:[C7H13-2H]+;97.1015:[C7H13]+;143.0696:[C7H12O3-H]+;181.0842:[C10H12O3]+H+;195.067:[C10H13O4-2H]+;195.101:[C11H14O3]+H+;197.0768:[C10H13O4]+;207.0672:[C11H12O4-H]+;209.0834:[C11H12O4]+H+;223.1001:[C12H15O4]+;237.1159:[C13H17O4]+;293.1794:[C17H23O4+H]+H+;297.2096:[C17H27O4+H]+H+;313.2056:[C17H28O5]+H+ UHFFFAOYSA OEGIGAPIFHYJOL 337.4229100991192 69.07_87.4;71.0496_73.1;71.0856_71.4;79.0544_107.0;83.0861_76.7;85.1015_87.4;95.0159_82.1;95.0498_99.9;95.0851_144.5;97.1015_137.4;143.0696_85.6;181.0842_94.5;195.067_117.7;195.101_71.4;197.0768_89.2;207.0672_169.5;209.0834_133.8;223.1001_105.3;237.1159_78.5;293.1794_80.3;297.2096_87.4;313.2056_285.4 22 101 1479 1479_CNP0284867 0.005702120561288989 0.6572936576882804 InChI=1S/C19H30O5/c1-8-19(7,22)11-9-10-14(4)18(24-16(6)21)17(12-13(2)3)23-15(5)20/h8,10,12,17-18,22H,1,9,11H2,2-7H3 696.0;348.0;896.0;908.0;1160.0;808.0;796.0;796.0;1072.0;1160.0;972.0;1172.0;1160.0;796.0;908.0;796.0;1172.0;708.0;460.0;448.0 2 69.07:[C]([C][C])=[C][C];71.0496:[C](=[C])[C]([C])[O];71.0856:[C]([C][C])=[C][C];79.0544:[C](=[C])[C]([C])[C][C];83.0861:[C](=[C])[C]([C])[C][C];93.0692:[C](=[C])[C]([C])[C][C][C];95.0498:[C](=[C])[C]([C][C][C])[O];95.0851:[C](=[C])[C]([C])[C][C][C];97.1015:[C](=[C])[C]([C])[C][C][C];119.0852:[C](=[C])[C]([C])[C][C][C]=[C][C];181.0842:C([C])([C])=[C][C]([C]([C][C])OC([C])=O)[O];195.067:C([C])(=[C])[C]([C]([C])OC([C])=O)OC([C])=O;195.101:[C](=[C])C([C])([C][C][C]=[C][C]OC([C])=O)[O];197.0768:[C]([C])=C([C])[C]([C]OC([C])=O)OC([C])=O;209.0834:[C]([C])=C([C])[C]([C]([C])OC([C])=O)OC([C])=O;223.1001:[C]([C])=[C][C]([C](C([C])=[C])OC([C])=O)OC([C])=O;237.1159:[C]([C])=C([C])[C]([C]([C]=[C][C])OC([C])=O)OC([C])=O;293.1794:[C]([C][C][C][C])=C([C])[C]([C]([C]=C([C])[C])OC([C])=O)OC([C])=O;297.2096:[C](=[C])C([C])([C][C][C]=C([C])[C]([C]([C]=C([C])[C])[O])OC([C])=O)[O];313.2056:[C]([C][C][C]([C])[O])=C([C])[C]([C]([C]=C([C])[C])OC([C])=O)OC([C])=O 338.20932406000003 CNP0423492 C19H30O5 69.07:[C5H8]+H+;71.0496:[C4H7O]+;71.0856:[C5H8+2H]+H+;79.0544:[C6H9-2H]+;83.0861:[C6H9+H]+H+;93.0692:[C7H10-H]+;95.0498:[C6H9O-2H]+;95.0851:[C7H10]+H+;97.1015:[C7H10+2H]+H+;119.0852:[C9H13-2H]+;181.0842:[C10H15O3-2H]+;195.067:[C10H13O4-2H]+;195.101:[C11H16O3-H]+;197.0768:[C10H14O4-H]+;209.0834:[C11H15O4-2H]+;223.1001:[C12H16O4-H]+;237.1159:[C13H18O4-H]+;293.1794:[C17H25O4]+;297.2096:[C17H27O4+H]+H+;313.2056:[C17H27O5+H]+H+ UHFFFAOYSA HRCVDYKTTYCITA 323.58456481898884 69.07_87.4;71.0496_73.1;71.0856_71.4;79.0544_107.0;83.0861_76.7;93.0692_76.7;95.0498_99.9;95.0851_144.5;97.1015_137.4;119.0852_94.5;181.0842_94.5;195.067_117.7;195.101_71.4;197.0768_89.2;209.0834_133.8;223.1001_105.3;237.1159_78.5;293.1794_80.3;297.2096_87.4;313.2056_285.4 20 101 1479 1479_CNP0423492 0.005731655967747713 0.632297254890772 InChI=1S/C19H30O5/c1-11-7-8-16(23-12(2)20)19(6,22)17(24-13(3)21)9-15-14(11)10-18(15,4)5/h14-17,22H,1,7-10H2,2-6H3 796.0;1044.0;1056.0;1144.0;1244.0;696.0;1244.0;1156.0;1144.0;1244.0;1044.0;796.0;696.0;1244.0;1156.0;1244.0;1156.0;1256.0;796.0;460.0;1244.0;696.0;796.0 2 69.07:C([C])([C])([C])[C];71.0496:[C]([C])[C]([C])[O];71.0856:C([C])([C])([C])[C];79.0544:[C]1[C][C]([C])[C]1[C];83.0861:[C]1[C]C([C])([C])[C]1;85.1015:[C]([C])C([C])([C])[C];91.0536:[C](=[C])[C]1[C][C]([C])[C]1;93.0692:[C](=[C])[C]1[C][C]([C])[C]1;95.0851:[C]1[C]C([C])([C])[C]1[C];97.1015:[C]1[C]C([C])([C])[C]1[C];119.0852:C(=[C])([C])[C]1[C][C]([C])[C]1[C];143.0696:[C]([C])[C]([C]([C])[O])OC([C])=O;171.0325:C([C])(=O)O[C]C([C])([C]O[C]=O)[O];181.0842:[C]([C][C]=[C])[C]C([C])([C]OC([C])=O)[O];185.0475:C([C])(=O)O[C]([C])C([C])([C]O[C]=O)[O];187.0596:C([C])(=O)O[C]C([C])([C]OC([C])=O)[O];195.101:[C]1[C]C([C])([C])[C]1[C][C]([C]([C])[O])O[C]=O;197.0768:C([C])(=O)O[C]([C])[C]([C])[C]([C])OC([C])=O;223.1001:[C]([C][C]=[C])[C]([C]([C])[C]OC([C])=O)OC([C])=O;237.1159:[C]([C][C]=[C])[C]([C]([C])[C]([C])OC([C])=O)OC([C])=O;293.1794:[C]([C]C(=[C])[C]1[C]C([C])([C])[C]1[C][C]OC([C])=O)[C]OC([C])=O;297.2096:[C]1[C]C(=[C])[C]2[C]C([C])([C])[C]2[C][C](C([C])([C]1[O])[O])OC([C])=O;313.2056:[C]([C])[C](C([C])([C]([C][C]1[C][C]C1([C])[C])OC([C])=O)[O])OC([C])=O 338.20932406 CNP0266722 C19H30O5 69.07:[C5H9]+;71.0496:[C4H7O]+;71.0856:[C5H9+H]+H+;79.0544:[C6H9-2H]+;83.0861:[C6H10]+H+;85.1015:[C6H11+H]+H+;91.0536:[C7H9-2H]+;93.0692:[C7H9]+;95.0851:[C7H12-H]+;97.1015:[C7H12]+H+;119.0852:[C9H13-2H]+;143.0696:[C7H12O3-H]+;171.0325:[C7H9O5-2H]+;181.0842:[C10H15O3-2H]+;185.0475:[C8H11O5-2H]+;187.0596:[C8H12O5-H]+;195.101:[C11H17O3-2H]+;197.0768:[C10H14O4-H]+;223.1001:[C12H16O4-H]+;237.1159:[C13H18O4-H]+;293.1794:[C17H26O4-H]+;297.2096:[C17H27O4+H]+H+;313.2056:[C17H28O5]+H+ UHFFFAOYSA GCWOSVDDCQPPBW 311.2788776627804 69.07_87.4;71.0496_73.1;71.0856_71.4;79.0544_107.0;83.0861_76.7;85.1015_87.4;91.0536_338.9;93.0692_76.7;95.0851_144.5;97.1015_137.4;119.0852_94.5;143.0696_85.6;171.0325_133.8;181.0842_94.5;185.0475_82.1;187.0596_119.5;195.101_71.4;197.0768_89.2;223.1001_105.3;237.1159_78.5;293.1794_80.3;297.2096_87.4;313.2056_285.4 23 101 1479 1479_CNP0266722 0.005519391240329911 0.6222355940664674 InChI=1S/C19H30O5/c1-13(2)7-6-8-14(3)9-10-19(18(22)24-5)12-15(20)16(23-4)11-17(19)21/h7,9,15-16,20H,6,8,10-12H2,1-5H3 348.0;708.0;1056.0;448.0;1160.0;348.0;908.0;796.0;448.0;708.0;1160.0;960.0;1060.0;1072.0;908.0;708.0;708.0;908.0;1044.0;1244.0;720.0;696.0;808.0;696.0 2 69.07:[C]([C])=C([C])[C];71.0496:[C]([C])([C])O[C];71.0856:[C]([C])=C([C])[C];79.0544:[C][C][C]C([C])=[C];83.0861:[C]([C][C])=C([C])[C];85.1015:[C]([C][C])=C([C])[C];93.0692:[C]([C][C][C][C])=[C][C];95.0851:[C]([C][C][C][C])=[C][C];97.1015:[C]([C][C][C][C])=[C][C];141.0197:[C]([C][C]([C]=O)C(=O)O[C])[O];143.0696:[C]1([C][C]C([C][C]1O[C])=O)[O];167.0377:[C]1([C][C](C([C][C]1)=O)C(=O)O[C])[O];181.0525:[C]1([C]C([C])(C([C][C]1)=O)C(=O)O[C])[O];181.0842:[C]([C])C([C])=[C][C][C]([C]=O)C(=O)O[C];185.0475:[C]1([C][C](C([C][C]1[O])=O)C(=O)O[C])[O];187.0596:[C]1([C][C](C([C][C]1[O])=O)C(=O)O[C])[O];195.067:[C]1[C]C([C])(C([C][C]1O[C])=O)C(=O)O[C];195.101:[C]([C]=[C][C])[C]1[C][C]([C]([C]C1=O)O[C])[O];197.0768:[C]1[C]C([C])(C([C][C]1O[C])=O)C(=O)O[C];209.0834:[C]([C])C1([C][C][C]([C]C1=O)O[C])C(=O)O[C];223.1001:[C]([C]=[C][C])C1([C][C]([C][C]C1=O)[O])C(=O)O[C];237.1159:[C]([C]=C([C])[C])C1([C][C]([C][C]C1=O)[O])C(=O)O[C];293.1794:[C]([C][C]C([C])=[C][C]C1([C][C]([C][C]C1=O)[O])C(=O)[O])=C([C])[C];297.2096:[C]([C][C]C([C])=[C][C][C]([C][C]([C]O[C])[O])C(=O)O[C])=C([C])[C] 338.20932406000003 CNP0358047 C19H30O5 69.07:[C5H9]+;71.0496:[C4H6O]+H+;71.0856:[C5H9+H]+H+;79.0544:[C6H9-2H]+;83.0861:[C6H11]+;85.1015:[C6H11+H]+H+;93.0692:[C7H11-2H]+;95.0851:[C7H11]+;97.1015:[C7H11+H]+H+;141.0197:[C6H7O4-2H]+;143.0696:[C7H10O3]+H+;167.0377:[C8H9O4-2H]+;181.0525:[C9H11O4-2H]+;181.0842:[C10H13O3]+;185.0475:[C8H10O5-H]+;187.0596:[C8H10O5]+H+;195.067:[C10H13O4-2H]+;195.101:[C11H16O3-H]+;197.0768:[C10H13O4]+;209.0834:[C11H14O4-H]+;223.1001:[C12H15O4]+;237.1159:[C13H17O4]+;293.1794:[C17H24O4]+H+;297.2096:[C17H28O4]+H+ UHFFFAOYSA VWPRYEDSHVWXMH 306.3255389212511 69.07_87.4;71.0496_73.1;71.0856_71.4;79.0544_107.0;83.0861_76.7;85.1015_87.4;93.0692_76.7;95.0851_144.5;97.1015_137.4;141.0197_73.1;143.0696_85.6;167.0377_231.9;181.0525_165.9;181.0842_94.5;185.0475_82.1;187.0596_119.5;195.067_117.7;195.101_71.4;197.0768_89.2;209.0834_133.8;223.1001_105.3;237.1159_78.5;293.1794_80.3;297.2096_87.4 24 101 1479 1479_CNP0358047 0.0058886374836293635 0.6216135738237326 InChI=1S/C17H30N4OS/c1-14(2)21-6-4-17(22,5-7-21)15-13-23-16(18-15)12-20-10-8-19(3)9-11-20/h13-14,22H,4-12H2,1-3H3 915.0;710.0;1546.0;610.0;1058.0;2035.0;1982.0;796.0;1058.0;753.0;1070.0;853.0;753.0;1101.0;1546.0;1001.0;970.0;1936.0;1690.0;1491.0 2 71.0496:[C]([C][N][C])[N];95.0498:[C][C]C([C][C])([c])[O];98.9738:c([c]s)([C][O])[n];139.005:[C][C][C](c1[c]s[c]n1)[O];141.0197:[C][C][C](c1[c]s[c]n1)[O];143.0696:[C]1[C][N][C][C]N1[C][c]s;153.021:[C][C][C](c1[c]sc([C])n1)[O];167.0377:[C][C]C([C][C])(c1[c]s[c]n1)[O];179.0394:[C]1[C][N][C][C]N1[C]c2n[c][c]s2;181.0525:[C]1[C]C([C][C][N]1)(c2[c]s[c]n2)[O];181.0842:[C]1[C][C]([C][C]N1[C]([C])[C])[c][c]s;195.067:[C]1[C]C([C][C][N]1)(c2[c]sc([C])n2)[O];195.101:[C]1[C][C]([C][C]N1[C]([C])[C])c([c]s)[n];197.0768:[C]1[C]C([C][C][N]1)(c2[c]sc([C])n2)[O];209.0834:[C]1[C]C([C][C]N1[C][C])(c2[c]s[c]n2)[O];223.1001:[C]1[C]C([C][C]N1[C][C])(c2[c]sc([C])n2)[O];237.1159:[C]1[C][C]([C][C]N1[C]([C])[C])c2[c]sc([C][N])n2;293.1794:[C]1[C][C]([C][C]N1[C]([C])[C])c2[c]sc([C][N][C][C][N][C])n2;297.2096:[C]1[C]C([C][C]N1[C]([C])[C])([c][c]s[c][C]N([C][C])[C][C])[O];313.2056:[C]1[C]C([C][C]N1[C]([C])[C])([c]nc([C]N2[C][C][N][C][C]2)s)[O] 338.21403258 CNP0042136 C17H30N4OS 71.0496:[C3H7N2]+;95.0498:[C6H9O-2H]+;98.9738:[C3H2NOS-H]+;139.005:[C6H6NOS-H]+;141.0197:[C6H6NOS]+H+;143.0696:[C6H10N2S]+H+;153.021:[C7H8NOS-H]+;167.0377:[C8H10NOS-H]+;179.0394:[C8H11N3S-2H]+;181.0525:[C8H10N2OS-H]+;181.0842:[C10H15NS]+;195.067:[C9H12N2OS-H]+;195.101:[C10H15N2S]+;197.0768:[C9H12N2OS]+H+;209.0834:[C10H14N2OS-H]+;223.1001:[C11H16N2OS-H]+;237.1159:[C12H17N3S+H]+H+;293.1794:[C15H24N4S]+H+;297.2096:[C16H27N2OS+H]+H+;313.2056:[C15H26N4OS+2H]+H+ UHFFFAOYSA KHZSKMADLRSSRV 306.0193193994291 71.0496_73.1;95.0498_99.9;98.9738_99.9;139.005_74.9;141.0197_73.1;143.0696_85.6;153.021_105.3;167.0377_231.9;179.0394_71.4;181.0525_165.9;181.0842_94.5;195.067_117.7;195.101_71.4;197.0768_89.2;209.0834_133.8;223.1001_105.3;237.1159_78.5;293.1794_80.3;297.2096_87.4;313.2056_285.4 20 101 1479 1479_CNP0042136 0.005310498129064892 0.6193784346386783 InChI=1S/C19H30O5/c1-7-19(6,22)10-8-9-14(2)11-18(24-17(5)21)12-15(3)13-23-16(4)20/h7,9,12,18,22H,1,8,10-11,13H2,2-6H3 696.0;348.0;896.0;908.0;696.0;808.0;896.0;1072.0;1160.0;972.0;1172.0;1160.0;796.0;908.0;796.0;1172.0;708.0;460.0;448.0;708.0 2 69.07:[C]([C])=C([C])[C];71.0496:[C](=[C])[C]([C])[O];71.0856:[C]([C])=C([C])[C];79.0544:[C](=[C])[C]([C])[C][C];83.0861:[C]([C][C])=C([C])[C];85.1015:[C]([C][C])=C([C])[C];93.0692:[C](=[C])[C]([C])[C][C][C];95.0498:[C](=[C])[C]([C][C][C])[O];95.0851:[C](=[C])[C]([C])[C][C][C];97.1015:[C](=[C])[C]([C])[C][C][C];119.0852:[C](=[C])[C]([C])[C][C][C]=[C][C];143.0696:C([C])(=[C][C]OC([C])=O)[C][O];181.0842:[C]([C])[C][C]([C]=C([C])[C][O])OC([C])=O;195.101:C([C])(=[C])[C][C]([C]=C([C])[C][O])OC([C])=O;209.0834:[C][C][C]([C]=C([C])[C]OC([C])=O)OC([C])=O;223.1001:[C](=[C])[C][C]([C]=C([C])[C]OC([C])=O)OC([C])=O;237.1159:[C]([C])=[C][C][C]([C]=C([C])[C]OC([C])=O)OC([C])=O;293.1794:[C]([C][C][C][C])=C([C])[C][C]([C]=C([C])[C]OC([C])=O)OC([C])=O;297.2096:[C](=[C])C([C])([C][C][C]=C([C])[C][C]([C]=C([C])[C][O])OC([C])=O)[O];313.2056:[C]([C][C][C]([C])[O])=C([C])[C][C]([C]=C([C])[C]OC([C])=O)OC([C])=O 338.20932406000003 CNP0268893 C19H30O5 69.07:[C5H8]+H+;71.0496:[C4H7O]+;71.0856:[C5H8+2H]+H+;79.0544:[C6H9-2H]+;83.0861:[C6H10]+H+;85.1015:[C6H10+2H]+H+;93.0692:[C7H10-H]+;95.0498:[C6H9O-2H]+;95.0851:[C7H10]+H+;97.1015:[C7H10+2H]+H+;119.0852:[C9H13-2H]+;143.0696:[C7H10O3]+H+;181.0842:[C10H15O3-2H]+;195.101:[C11H16O3-H]+;209.0834:[C11H15O4-2H]+;223.1001:[C12H16O4-H]+;237.1159:[C13H18O4-H]+;293.1794:[C17H25O4]+;297.2096:[C17H27O4+H]+H+;313.2056:[C17H27O5+H]+H+ UHFFFAOYSA LKKSWFJJHYAMNI 304.9189641289258 69.07_87.4;71.0496_73.1;71.0856_71.4;79.0544_107.0;83.0861_76.7;85.1015_87.4;93.0692_76.7;95.0498_99.9;95.0851_144.5;97.1015_137.4;119.0852_94.5;143.0696_85.6;181.0842_94.5;195.101_71.4;209.0834_133.8;223.1001_105.3;237.1159_78.5;293.1794_80.3;297.2096_87.4;313.2056_285.4 20 101 1479 1479_CNP0268893 0.005541643984794256 0.6068513673057797 InChI=1S/C19H30O5/c1-12(2)19-17(23-14(4)21)9-13(3)7-6-8-16(11-20)10-18(19)24-15(5)22/h8-9,12,17-20H,6-7,10-11H2,1-5H3 696.0;696.0;1156.0;1156.0;1056.0;1244.0;796.0;1044.0;1156.0;1144.0;1044.0;1244.0;1256.0;1244.0;1520.0;1244.0;1244.0;1156.0;1144.0;1044.0;796.0;460.0;1060.0;696.0 2 69.07:[C]([C])C([C])=[C];71.0496:[C]([C])=[C][C][O];71.0856:[C]([C])([C])[C][C];79.0544:[C][C][C]=C([C])[C];83.0861:[C]([C])([C])[C][C][C];85.1015:[C]([C])([C])[C][C][C];91.0536:[C]([C][C]=[C])C([C])=[C];93.0692:[C]([C][C]=[C])C([C])=[C];95.0159:[C]=[C][C]OC([C])=O;95.0498:[C]([C])=C([C][C])[C][O];95.0851:[C]([C][C]=[C])C([C])=[C];97.1015:[C]([C][C])C([C])=[C][C];119.0852:[C]([C][C]=C([C])[C])C([C])=[C];143.0696:C([C])(=O)O[C][C]C(=[C])[C][O];181.0842:[C]([C][C]=[C][C][O])[C]=[C][C]OC([C])=O;195.067:[C]([C])=[C][C]([C][C]OC([C])=O)OC([C])=O;195.101:[C]([C][C]=[C][C][O])C([C])=[C][C]OC([C])=O;197.0768:[C]([C])=[C][C]([C][C]OC([C])=O)OC([C])=O;209.0834:C([C])([C])=[C][C]([C][C]OC([C])=O)OC([C])=O;223.1001:[C]([C])[C]([C]([C]=[C][C])OC([C])=O)[C]OC([C])=O;237.1159:[C]([C])([C])[C]([C]OC([C])=O)[C]([C][C]=[C])OC([C])=O;293.1794:[C]1[C][C]=[C][C][C]([C]([C][C])[C]([C]=C1[C])OC([C])=O)OC([C])=O;297.2096:[C]1[C][C]=C([C][C]([C]([C]([C])[C])[C]([C]=C1[C])[O])OC([C])=O)[C][O];313.2056:[C]([C])([C])[C]([C]([C]=C([C])[C])OC([C])=O)[C]([C][C][C][O])OC([C])=O 338.20932406000003 CNP0297512 C19H30O5 69.07:[C5H8]+H+;71.0496:[C4H6O]+H+;71.0856:[C5H9+H]+H+;79.0544:[C6H8-H]+;83.0861:[C6H11]+;85.1015:[C6H11+H]+H+;91.0536:[C7H8-H]+;93.0692:[C7H8]+H+;95.0159:[C5H5O2-2H]+;95.0498:[C6H9O-2H]+;95.0851:[C7H8+2H]+H+;97.1015:[C7H10+2H]+H+;119.0852:[C9H12-H]+;143.0696:[C7H10O3]+H+;181.0842:[C10H13O3]+;195.067:[C10H13O4-2H]+;195.101:[C11H16O3-H]+;197.0768:[C10H13O4]+;209.0834:[C11H15O4-2H]+;223.1001:[C12H17O4-2H]+;237.1159:[C13H18O4-H]+;293.1794:[C17H23O4+H]+H+;297.2096:[C17H27O4+H]+H+;313.2056:[C17H27O5+H]+H+ UHFFFAOYSA GPRBDIBLNPZNSW 298.75190989987595 69.07_87.4;71.0496_73.1;71.0856_71.4;79.0544_107.0;83.0861_76.7;85.1015_87.4;91.0536_338.9;93.0692_76.7;95.0159_82.1;95.0498_99.9;95.0851_144.5;97.1015_137.4;119.0852_94.5;143.0696_85.6;181.0842_94.5;195.067_117.7;195.101_71.4;197.0768_89.2;209.0834_133.8;223.1001_105.3;237.1159_78.5;293.1794_80.3;297.2096_87.4;313.2056_285.4 24 101 1479 1479_CNP0297512 0.005612856260434432 0.5972330823249673 InChI=1S/C19H30O5/c1-8-19(7,22)12-18(24-16(6)21)11-14(4)10-17(9-13(2)3)23-15(5)20/h8-9,11,17-18,22H,1,10,12H2,2-7H3 708.0;348.0;908.0;708.0;796.0;908.0;796.0;1160.0;1160.0;796.0;796.0;708.0;460.0;448.0;696.0 2 69.07:C([C])([C])=[C][C];71.0496:[C](=[C])[C]([C])[O];71.0856:C([C])([C])=[C][C];83.0861:C([C])([C])=[C][C][C];85.1015:C([C])([C])=[C][C][C];143.0696:[C](=[C])C([C])([C][C]O[C]=O)[O];181.0842:[C](=[C])C([C])([C][C]([C]=[C])OC([C])=O)[O];195.101:[C](=[C])C([C])([C][C]([C]=[C][C])OC([C])=O)[O];197.0768:C([C])([C][C]OC([C])=O)=[C][C]OC([C])=O;209.0834:C([C])([C][C]([C])OC([C])=O)=[C][C]OC([C])=O;223.1001:C([C])([C][C]([C])OC([C])=O)=[C][C]([C])OC([C])=O;237.1159:[C]([C])=[C][C]([C]C([C])=[C][C]OC([C])=O)OC([C])=O;293.1794:C([C])([C])=[C][C]([C]C([C])=[C][C]([C][C][C])OC([C])=O)OC([C])=O;297.2096:[C](=[C])C([C])([C][C]([C]=C([C])[C][C]([C]=C([C])[C])[O])OC([C])=O)[O];313.2056:C([C])([C])=[C][C]([C]C([C])=[C][C]([C][C]([C])[O])OC([C])=O)OC([C])=O 338.20932406000003 CNP0321316 C19H30O5 69.07:[C5H8]+H+;71.0496:[C4H7O]+;71.0856:[C5H8+2H]+H+;83.0861:[C6H10]+H+;85.1015:[C6H10+2H]+H+;143.0696:[C7H10O3]+H+;181.0842:[C10H14O3-H]+;195.101:[C11H16O3-H]+;197.0768:[C10H14O4-H]+;209.0834:[C11H15O4-2H]+;223.1001:[C12H17O4-2H]+;237.1159:[C13H18O4-H]+;293.1794:[C17H25O4]+;297.2096:[C17H27O4+H]+H+;313.2056:[C17H27O5+H]+H+ UHFFFAOYSA ZWCHRIPZSGWZAL 294.01684434216565 69.07_87.4;71.0496_73.1;71.0856_71.4;83.0861_76.7;85.1015_87.4;143.0696_85.6;181.0842_94.5;195.101_71.4;197.0768_89.2;209.0834_133.8;223.1001_105.3;237.1159_78.5;293.1794_80.3;297.2096_87.4;313.2056_285.4 15 101 1479 1479_CNP0321316 0.005498561102030609 0.583483239074818 InChI=1S/C19H30O5/c1-11(2)14-7-8-18(5)15(9-14)19(6,22)17(24-13(4)21)10-16(18)23-12(3)20/h7,11,15-17,22H,8-10H2,1-6H3 696.0;1044.0;1056.0;1060.0;1244.0;696.0;1256.0;1856.0;1256.0;1244.0;1044.0;796.0;696.0;1244.0;1156.0;1156.0;1256.0;1244.0;796.0;460.0;1244.0;1060.0;1056.0 2 69.07:[C]([C])([C])[C]=[C];71.0496:[C]([C])[C]([C])[O];71.0856:[C]([C])([C])[C][C];79.0544:[C][C]=C([C])[C][C];83.0861:[C]([C])([C])C(=[C])[C];85.1015:[C]([C])([C])[C][C][C];91.0536:[C]1[C]=[C][C][C][C]1[C];93.0692:[C]1[C]=[C][C][C][C]1[C];95.0851:[C][C]=C([C])[C]([C])[C];97.1015:[C][C]=C([C])[C]([C])[C];119.0852:[C]1[C]=C([C][C][C]1[C])[C][C];141.0197:C([C])(=O)O[C][C][C]O[C]=O;143.0696:C([C])(=O)O[C]([C][C])[C]([C])[O];181.0842:C([C])(=O)O[C]1[C][C][C]([C])[C]C1([C])[O];185.0475:C([C])(=O)O[C]([C][C]O[C]=O)[C]([C])[O];187.0596:C([C])(=O)O[C]([C][C]O[C]=O)[C]([C])[O];195.101:C([C])(=O)O[C]1[C][C]C([C])([C])[C]C1([C])[O];197.0768:C([C])(=O)O[C]1[C][C]([C]([C])[C]C1([C])[O])[O];223.1001:C([C])(=O)O[C]1[C][C]([C]([C])[C][C]1[C])OC([C])=O;237.1159:C([C])(=O)O[C]1[C][C]([C]([C])[C]C1([C])[C])OC([C])=O;293.1794:[C]1[C]=C([C][C]C1([C])[C]([C][C]OC([C])=O)OC([C])=O)[C]([C])[C];297.2096:[C]1[C]=C([C][C]2C1([C])[C]([C][C](C2([C])[O])OC([C])=O)[O])[C]([C])[C];313.2056:[C]([C])([C])[C][C][C]1[C]([C])[C]([C][C](C1([C])[O])OC([C])=O)OC([C])=O 338.20932406000003 CNP0096879 C19H30O5 69.07:[C5H8]+H+;71.0496:[C4H7O]+;71.0856:[C5H9+H]+H+;79.0544:[C6H9-2H]+;83.0861:[C6H10]+H+;85.1015:[C6H10+2H]+H+;91.0536:[C7H9-2H]+;93.0692:[C7H9]+;95.0851:[C7H12-H]+;97.1015:[C7H12]+H+;119.0852:[C9H13-2H]+;141.0197:[C6H7O4-2H]+;143.0696:[C7H11O3]+;181.0842:[C10H15O3-2H]+;185.0475:[C8H11O5-2H]+;187.0596:[C8H11O5]+;195.101:[C11H17O3-2H]+;197.0768:[C10H15O4-2H]+;223.1001:[C12H16O4-H]+;237.1159:[C13H18O4-H]+;293.1794:[C17H26O4-H]+;297.2096:[C17H27O4+H]+H+;313.2056:[C17H27O5+H]+H+ UHFFFAOYSA CTASSTCAVUQMJI 287.2478195807265 69.07_87.4;71.0496_73.1;71.0856_71.4;79.0544_107.0;83.0861_76.7;85.1015_87.4;91.0536_338.9;93.0692_76.7;95.0851_144.5;97.1015_137.4;119.0852_94.5;141.0197_73.1;143.0696_85.6;181.0842_94.5;185.0475_82.1;187.0596_119.5;195.101_71.4;197.0768_89.2;223.1001_105.3;237.1159_78.5;293.1794_80.3;297.2096_87.4;313.2056_285.4 23 101 1479 1479_CNP0096879 0.005502671421010045 0.5732932734162653 InChI=1S/C19H30O5/c1-8-19(7,22)12-17(23-15(5)20)11-14(4)18(24-16(6)21)10-9-13(2)3/h8-9,11,17-18,22H,1,10,12H2,2-7H3 348.0;348.0;448.0;708.0;796.0;908.0;1160.0;1160.0;796.0;796.0;708.0;460.0;448.0;696.0 2 69.07:[C][C]=C([C])[C];71.0496:[C](=[C])[C]([C])[O];71.0856:[C][C]=C([C])[C];83.0861:[C]([C]=C([C])[C])[C];85.1015:[C]([C]=C([C])[C])[C];143.0696:[C](=[C])C([C])([C][C]O[C]=O)[O];181.0842:[C](=[C])C([C])([C][C]([C]=[C])OC([C])=O)[O];197.0768:C([C])(=[C][C]OC([C])=O)[C]([C])OC([C])=O;209.0834:[C]([C])[C](C([C])=[C][C]OC([C])=O)OC([C])=O;223.1001:[C]([C])[C](C([C])=[C][C]([C])OC([C])=O)OC([C])=O;237.1159:[C]([C]=[C][C])[C](C([C])=[C][C]OC([C])=O)OC([C])=O;293.1794:[C]([C]=C([C])[C])[C](C([C])=[C][C]([C][C][C])OC([C])=O)OC([C])=O;297.2096:[C](=[C])C([C])([C][C]([C]=C([C])[C]([C][C]=C([C])[C])OC([C])=O)[O])[O];313.2056:[C]([C]=C([C])[C])[C](C([C])=[C][C]([C][C]([C])[O])OC([C])=O)OC([C])=O 338.20932406 CNP0332102 C19H30O5 69.07:[C5H9]+;71.0496:[C4H7O]+;71.0856:[C5H9+H]+H+;83.0861:[C6H10]+H+;85.1015:[C6H10+2H]+H+;143.0696:[C7H10O3]+H+;181.0842:[C10H14O3-H]+;197.0768:[C10H14O4-H]+;209.0834:[C11H15O4-2H]+;223.1001:[C12H17O4-2H]+;237.1159:[C13H18O4-H]+;293.1794:[C17H25O4]+;297.2096:[C17H27O4+H]+H+;313.2056:[C17H27O5+H]+H+ UHFFFAOYSA UISCINGWBCOILB 282.2313165845772 69.07_87.4;71.0496_73.1;71.0856_71.4;83.0861_76.7;85.1015_87.4;143.0696_85.6;181.0842_94.5;197.0768_89.2;209.0834_133.8;223.1001_105.3;237.1159_78.5;293.1794_80.3;297.2096_87.4;313.2056_285.4 14 101 1479 1479_CNP0332102 0.005389573285799863 0.5704848588675069 InChI=1S/C19H30O5/c1-16(2)7-6-8-18(4)13(16)11-14(20)23-19(18)10-9-17(3,24-19)12-15(21)22-5/h13H,6-12H2,1-5H3 796.0;1144.0;1056.0;696.0;796.0;1044.0;696.0;1516.0;1168.0;1392.0;1156.0;1056.0;1056.0;1156.0;1044.0;808.0;708.0;1044.0;808.0;1492.0 2 69.07:[C]([C])[C]([C])[C];71.0496:[C][C][C]([C])[O];71.0856:[C]([C])[C]([C])[C];83.0861:[C]([C][C])[C]([C])[C];85.1015:[C]([C][C])[C]([C])[C];95.0498:[C][C][C]([C])[C][C]=O;97.1015:[C]([C])C([C])([C])[C][C];143.0696:[C][C]C([C])([C]C(=O)O[C])[O];167.0377:[C]1[C]C([C])([C][C]=O)O[C]1O[C]=O;181.0525:[C]1[C]C([C])([C][C]=O)O[C]1OC([C])=O;181.0842:[C]1[C][C]([C])OC12[C]([C])[C][C]C(=O)O2;185.0475:[C]1[C][C]([C]C(=O)O[C])O[C]1O[C]=O;187.0596:[C]1[C][C]([C]C(=O)O[C])O[C]1O[C]=O;195.101:[C]1[C]C([C])([C])OC12[C]([C])[C][C]C(=O)O2;197.0768:[C]([C][C]([C])[C]C(=O)O[C])[C]OC([C])=O;223.1001:[C]1[C]C([C])([C][C]=O)OC12[C]([C])[C][C]C(=O)O2;237.1159:[C]1[C]C([C])([C][C]=O)OC12C([C])([C])[C][C]C(=O)O2;293.1794:[C]1[C][C]C2([C])[C]([C]C(=O)OC32[C][C]C([C])([C][C]=O)O3)[C]1[C];297.2096:[C]1[C][C]C([C])([C]C1([C])[C])C2([C][C]C([C])([C]C(=O)O[C])O2)[O];313.2056:[C]([C][C][C]([C])C([C])(O[C]=O)OC([C])([C])[C]C(=O)O[C])[C]([C])[C] 338.20932406000003 CNP0214919 C19H30O5 69.07:[C5H10-H]+;71.0496:[C4H7O]+;71.0856:[C5H10]+H+;83.0861:[C6H12-H]+;85.1015:[C6H12]+H+;95.0498:[C6H8O-H]+;97.1015:[C7H13]+;143.0696:[C7H12O3-H]+;167.0377:[C8H8O4-H]+;181.0525:[C9H10O4-H]+;181.0842:[C10H13O3]+;185.0475:[C8H9O5]+;187.0596:[C8H9O5+H]+H+;195.101:[C11H15O3]+;197.0768:[C10H14O4-H]+;223.1001:[C12H14O4]+H+;237.1159:[C13H16O4]+H+;293.1794:[C17H23O4+H]+H+;297.2096:[C17H28O4]+H+;313.2056:[C17H27O5+H]+H+ UHFFFAOYSA GLAMGKFUSHSJAV 280.8487388144106 69.07_87.4;71.0496_73.1;71.0856_71.4;83.0861_76.7;85.1015_87.4;95.0498_99.9;97.1015_137.4;143.0696_85.6;167.0377_231.9;181.0525_165.9;181.0842_94.5;185.0475_82.1;187.0596_119.5;195.101_71.4;197.0768_89.2;223.1001_105.3;237.1159_78.5;293.1794_80.3;297.2096_87.4;313.2056_285.4 20 101 1479 1479_CNP0214919 0.005223034636670063 0.5514797165069384 InChI=1S/C19H30O5/c1-12-6-7-18(23-5)15(10-22-4)17(21)8-16-14(12)9-19(16,3)11-24-13(2)20/h14-16,18H,1,6-11H2,2-5H3 1144.0;796.0;1244.0;1144.0;1044.0;1244.0;1044.0;1256.0;1056.0;1156.0;1244.0;1244.0;1244.0;796.0;348.0;460.0;796.0;696.0 2 69.07:[C][C]C(=[C])[C];71.0496:[C]([C])[C]O[C];79.0544:[C]1[C][C]([C])[C]1[C];83.0861:[C]1[C][C]([C])[C]1[C];91.0536:[C](=[C])[C]1[C][C]([C])[C]1;93.0692:[C](=[C])[C]1[C][C]([C])[C]1;95.0498:[C]1[C]C([C])([C][O])[C]1;95.0851:[C]1[C]C([C])([C])[C]1[C];97.1015:[C]1[C]C([C])([C])[C]1[C];119.0852:C(=[C])([C])[C]1[C][C]([C])[C]1[C];143.0696:[C]([C]O[C])([C]=O)[C]([C])O[C];181.0842:C([C])(=O)O[C]C1([C])[C][C][C]1[C][C]=O;195.101:C([C])(=O)O[C]C1([C])[C][C][C]1[C]C([C])=O;223.1001:[C]1[C]C([C])([C]O[C]=O)[C]1[C]C([C][C]O[C])=O;237.1159:C([C])(=O)O[C]C1([C])[C][C][C]1[C]C([C][C]O[C])=O;293.1794:[C]1[C]C(=[C])[C]2[C]C([C])([C]OC([C])=O)[C]2[C]C([C][C]1O[C])=O;297.2096:[C]1[C]C(=[C])[C]2[C]C([C])([C][O])[C]2[C]C([C]([C]O[C])[C]1O[C])=O;313.2056:[C]([C])[C]([C]([C]O[C])C([C][C]1[C][C]C1([C])[C]OC([C])=O)=O)O[C] 338.20932406 CNP0194195 C19H30O5 69.07:[C5H7+H]+H+;71.0496:[C4H8O-H]+;79.0544:[C6H9-2H]+;83.0861:[C6H9+H]+H+;91.0536:[C7H9-2H]+;93.0692:[C7H9]+;95.0498:[C6H9O-2H]+;95.0851:[C7H11]+;97.1015:[C7H11+H]+H+;119.0852:[C9H13-2H]+;143.0696:[C7H12O3-H]+;181.0842:[C10H14O3-H]+;195.101:[C11H15O3]+;223.1001:[C12H17O4-2H]+;237.1159:[C13H19O4-2H]+;293.1794:[C17H25O4]+;297.2096:[C17H27O4+H]+H+;313.2056:[C17H28O5]+H+ UHFFFAOYSA UQPLMKIOBOFXFD 271.4925391186819 69.07_87.4;71.0496_73.1;79.0544_107.0;83.0861_76.7;91.0536_338.9;93.0692_76.7;95.0498_99.9;95.0851_144.5;97.1015_137.4;119.0852_94.5;143.0696_85.6;181.0842_94.5;195.101_71.4;223.1001_105.3;237.1159_78.5;293.1794_80.3;297.2096_87.4;313.2056_285.4 18 101 1479 1479_CNP0194195 0.005340632664742427 0.5401175145546558 InChI=1S/C19H30O5/c1-4-5-6-7-17(24-14(2)20)13-16(21)10-8-15-9-11-18(22)19(12-15)23-3/h9,11-12,16-17,21-22H,4-8,10,13H2,1-3H3 1772.0;796.0;348.0;1572.0;808.0;348.0;708.0;1684.0;1572.0;808.0;1772.0;808.0;808.0;348.0;808.0;460.0;1224.0;796.0 2 69.07:[C][C]c([c])[c];71.0496:[C]([C])[C]([C])[O];71.0856:[C]([C])[C][C][C];79.0544:[C][C]c([c][c])[c];83.0861:[C]([C])[C][C][C][C];85.1015:[C]([C])[C][C][C][C];95.0159:[c]([c])c(c([c])[O])[O];95.0498:c([C])([c])[c][c]O[C];97.1015:[C]([C])[C][C][C][C][C];143.0696:[C]([C])[C]([C][C][O])OC([C])=O;181.0842:[C]([C]c1[c][c]c(c([c]1)O[C])[O])[C][O];195.101:[C]([C]c1[c][c]c(c([c]1)O[C])[O])[C]([C])[O];209.0834:[C]([C][c][c][c][c][O])[C]([C][C]OC([C])=O)[O];223.1001:[C]([C]c1[c][c]c(c([c]1)O[C])[O])[C]([C][C][O])[O];237.1159:[C]([C]c1[c][c]c(c([c]1)O[C])[O])[C]([C][C]([C])[O])[O];293.1794:[C]([C])[C][C][C]([C][C]([C][C]c1[c][c]c([c][c]1)[O])[O])OC([C])=O;297.2096:[C]([C])[C][C][C][C]([C][C]([C][C]c1[c][c]c(c([c]1)O[C])[O])[O])[O];313.2056:[C]([C])[C][C][C][C]([C][C]([C][C][c][c]c([c][O])O[C])[O])OC([C])=O 338.20932406 CNP0186334 C19H30O5 69.07:[C5H6+2H]+H+;71.0496:[C4H8O-H]+;71.0856:[C5H11]+;79.0544:[C6H7]+;83.0861:[C6H12-H]+;85.1015:[C6H12]+H+;95.0159:[C5H4O2-H]+;95.0498:[C6H7O]+;97.1015:[C7H14-H]+;143.0696:[C7H12O3-H]+;181.0842:[C10H13O3]+;195.101:[C11H15O3]+;209.0834:[C11H15O4-2H]+;223.1001:[C12H16O4-H]+;237.1159:[C13H18O4-H]+;293.1794:[C17H23O4+H]+H+;297.2096:[C17H27O4+H]+H+;313.2056:[C17H28O5]+H+ UHFFFAOYSA SLEAGHNVFZTGGH 265.8989461620031 69.07_87.4;71.0496_73.1;71.0856_71.4;79.0544_107.0;83.0861_76.7;85.1015_87.4;95.0159_82.1;95.0498_99.9;97.1015_137.4;143.0696_85.6;181.0842_94.5;195.101_71.4;209.0834_133.8;223.1001_105.3;237.1159_78.5;293.1794_80.3;297.2096_87.4;313.2056_285.4 18 101 1479 1479_CNP0186334 0.00520253759947789 0.5370417588612464 InChI=1S/C19H30O5/c1-5-10(2)12-9-13(21)16-17(11(3)8-14(22)18(16)24)19(12,4)15(23)6-7-20/h9-11,14,16-18,20,22,24H,5-8H2,1-4H3 960.0;796.0;1060.0;696.0;1044.0;1539.0;1044.0;1408.0;1308.0;1244.0;1044.0;1244.0;696.0;1044.0;348.0;960.0;1508.0;1144.0 2 69.07:[C]([C])[C]([C])[C];71.0496:[C]([C])[C][C][O];71.0856:[C]([C])[C]([C])[C];83.0861:[C]([C])[C]([C])[C]=[C];93.0692:[C]([C])[C]([C])[C]=[C][C];95.0498:[C]([C])([C])[C]=[C][C]=O;95.0851:[C]([C])[C]([C])[C][C][C];97.1015:[C]([C])[C]([C])[C][C][C];143.0696:[C]1[C][C]([C]([C]([C]=O)[C]1)[O])[O];181.0842:[C]([C]C([C]([C])C(=[C][C]=O)[C][C])=O)[O];195.101:[C]([C]C([C]([C])C(=[C][C]=O)[C]([C])[C])=O)[O];207.0672:[C]([C]C(C1([C])[C]=[C]C([C]([C]1)[C][O])=O)=O)[O];209.0834:[C]([C]C(C1([C])[C]=[C]C([C]([C]1)[C][O])=O)=O)[O];223.1001:[C]1([C])[C][C]([C]([C]([C]=O)[C]1[C]([C])C([C])=O)[O])[O];237.1159:[C]1([C])[C][C]([C]([C]2C([C]=[C]C([C])([C]=O)[C]12)=O)[O])[O];293.1794:[C]([C])[C]([C])C1=[C]C([C]2[C]([C]([C])[C][C]([C]2[O])[O])C1([C])[C]=O)=O;297.2096:[C]([C])[C]([C])[C]C([C])(C([C][C][O])=O)[C]1[C]([C])[C][C]([C]([C]1)[O])[O];313.2056:[C]([C]C(C([C])([C][C]([C])[C])[C]1[C]([C])[C][C]([C]([C]1[C]=O)[O])[O])=O)[O] 338.20932406 CNP0172773 C19H30O5 69.07:[C5H9]+;71.0496:[C4H8O-H]+;71.0856:[C5H9+H]+H+;83.0861:[C6H10]+H+;93.0692:[C7H10-H]+;95.0498:[C6H7O]+;95.0851:[C7H12-H]+;97.1015:[C7H12]+H+;143.0696:[C7H9O3+H]+H+;181.0842:[C10H13O3]+;195.101:[C11H15O3]+;207.0672:[C11H13O4-2H]+;209.0834:[C11H13O4]+;223.1001:[C12H17O4-2H]+;237.1159:[C13H16O4]+H+;293.1794:[C17H25O4]+;297.2096:[C17H29O4]+;313.2056:[C17H26O5+2H]+H+ UHFFFAOYSA IKHHODUJTQSREF 264.3847567948916 69.07_87.4;71.0496_73.1;71.0856_71.4;83.0861_76.7;93.0692_76.7;95.0498_99.9;95.0851_144.5;97.1015_137.4;143.0696_85.6;181.0842_94.5;195.101_71.4;207.0672_169.5;209.0834_133.8;223.1001_105.3;237.1159_78.5;293.1794_80.3;297.2096_87.4;313.2056_285.4 18 101 1479 1479_CNP0172773 0.006105716169262392 0.5343650682169732 InChI=1S/C19H30O5/c1-16(2)6-5-7-18(4)15(16)12(20)10-13(21)19(18)9-8-17(3,24-19)11-14(22)23/h10,12,15,20-21H,5-9,11H2,1-4H3,(H,22,23) 796.0;1056.0;696.0;796.0;1056.0;1044.0;696.0;1156.0;1168.0;1392.0;1856.0;1244.0;1492.0;1056.0;1504.0;1044.0;696.0;696.0;1492.0 2 69.07:[C]([C])[C]([C])[C];71.0496:[C][C][C]([C])[O];71.0856:[C]([C])[C]([C])[C];83.0861:[C]([C][C])[C]([C])[C];85.1015:[C]([C][C])[C]([C])[C];95.0498:[C][C][C]([C])[C][C]=O;97.1015:[C]([C][C])C([C])([C])[C];143.0696:[C]1[C]C([C])([C]C(=O)[O])O[C]1;167.0377:[C]1[C][C]([C]C(=O)[O])O[C]1C(=[C])[O];181.0842:[C]([C])C1(C(=[C][C]([C]C1([C])[C])[O])[O])[O];195.067:[C]1[C]C([C])([C]C(=O)[O])O[C]1C(=[C][C])[O];195.101:[C]1[C][C]([C])OC12C(=[C][C]([C][C]2[C])[O])[O];197.0768:[C]1[C]C([C])([C]C(=O)[O])O[C]1C(=[C][C])[O];209.0834:[C]1[C]C([C])([C]C(=O)[O])OC1([C][O])[C]([C])[C];223.1001:[C]1[C]C([C])([C]C(=O)[O])OC1(C(=[C])[O])[C]([C])[C];237.1159:[C]1[C]C([C])([C]C(=O)[O])OC12C(=[C][C][C][C]2[C])[O];293.1794:[C]1[C][C]C([C])([C][C]1[C])C2([C][C]C([C])([C]C(=O)[O])O2)C(=[C])[O];297.2096:[C]1[C][C]C([C])([C]([C][O])C1([C])[C])[C]2[C][C]C([C])([C]C(=O)[O])O2;313.2056:[C]([C][C])C([C])([C])[C][C]([C]=C([C]([C])OC([C])([C])[C]C(=O)[O])[O])[O] 338.20932406000003 CNP0317948 C19H30O5 69.07:[C5H10-H]+;71.0496:[C4H7O]+;71.0856:[C5H10]+H+;83.0861:[C6H12-H]+;85.1015:[C6H12]+H+;95.0498:[C6H8O-H]+;97.1015:[C7H13]+;143.0696:[C7H10O3]+H+;167.0377:[C8H9O4-2H]+;181.0842:[C10H14O3-H]+;195.067:[C10H11O4]+;195.101:[C11H15O3]+;197.0768:[C10H11O4+H]+H+;209.0834:[C11H15O4-2H]+;223.1001:[C12H16O4-H]+;237.1159:[C13H16O4]+H+;293.1794:[C17H25O4]+;297.2096:[C17H28O4]+H+;313.2056:[C17H27O5+H]+H+ UHFFFAOYSA APIXWSVPTDEFST 263.06702648188593 69.07_87.4;71.0496_73.1;71.0856_71.4;83.0861_76.7;85.1015_87.4;95.0498_99.9;97.1015_137.4;143.0696_85.6;167.0377_231.9;181.0842_94.5;195.067_117.7;195.101_71.4;197.0768_89.2;209.0834_133.8;223.1001_105.3;237.1159_78.5;293.1794_80.3;297.2096_87.4;313.2056_285.4 19 101 1479 1479_CNP0317948 0.005411806276603151 0.529797428742714 InChI=1S/C19H30O5/c1-12-7-8-16-19(6,24-16)10-9-15(22-13(2)20)18(4,5)17(11-12)23-14(3)21/h11,15-17H,7-10H2,1-6H3 696.0;696.0;1156.0;1256.0;1056.0;796.0;1244.0;1156.0;1256.0;1244.0;1244.0;1056.0;1156.0;1244.0;1244.0;1244.0;1044.0;1516.0;460.0;1060.0;1056.0 2 69.07:[C][C]C([C])=[C];71.0496:[C]1([C])[C]([C])O1;71.0856:[C]([C])[C]([C])[C];79.0544:[C][C]C([C])=[C][C];83.0861:[C][C][C][C]([C])[C];85.1015:[C][C][C][C]([C])[C];93.0692:[C]([C])=[C][C][C]([C])[C];95.0159:[C]=[C][C]OC([C])=O;95.0498:[C]([C])[C]1[C]([C][C])O1;95.0851:[C]([C])=[C][C][C]([C])[C];97.1015:[C]([C])=[C][C][C]([C])[C];143.0696:C([C])(=O)O[C]C([C])([C])[C][O];181.0842:[C]([C][C]=[C][C]OC([C])=O)[C]1[C]([C])O1;195.101:[C]([C]C([C])=[C][C]OC([C])=O)[C]1[C]([C])O1;197.0768:[C][C][C](C([C])([C])[C]OC([C])=O)O[C]=O;209.0834:[C]=[C][C](C([C])([C])[C]OC([C])=O)OC([C])=O;223.1001:[C]([C])=[C][C](C([C])([C])[C]OC([C])=O)OC([C])=O;237.1159:[C][C][C](C([C])([C])[C]([C]=[C])OC([C])=O)OC([C])=O;293.1794:[C]([C][C](C([C])([C])[C]([C]=[C][C])OC([C])=O)OC([C])=O)[C]([C])[C];297.2096:[C]1[C]C([C])=[C][C](C([C])([C])[C]([C][C]C2([C])[C]1O2)[O])OC([C])=O;313.2056:[C]([C])[C]1C([C])([C][C][C](C([C])([C])[C]([C])OC([C])=O)OC([C])=O)O1 338.20932406000003 CNP0183671 C19H30O5 69.07:[C5H8]+H+;71.0496:[C4H6O]+H+;71.0856:[C5H9+H]+H+;79.0544:[C6H9-2H]+;83.0861:[C6H11]+;85.1015:[C6H11+H]+H+;93.0692:[C7H11-2H]+;95.0159:[C5H5O2-2H]+;95.0498:[C6H9O-2H]+;95.0851:[C7H11]+;97.1015:[C7H11+H]+H+;143.0696:[C7H11O3]+;181.0842:[C10H13O3]+;195.101:[C11H16O3-H]+;197.0768:[C10H15O4-2H]+;209.0834:[C11H15O4-2H]+;223.1001:[C12H17O4-2H]+;237.1159:[C13H19O4-2H]+;293.1794:[C17H26O4-H]+;297.2096:[C17H27O4+H]+H+;313.2056:[C17H27O5+H]+H+ UHFFFAOYSA LLDZPKVTWNOHBD 260.81838523266646 69.07_87.4;71.0496_73.1;71.0856_71.4;79.0544_107.0;83.0861_76.7;85.1015_87.4;93.0692_76.7;95.0159_82.1;95.0498_99.9;95.0851_144.5;97.1015_137.4;143.0696_85.6;181.0842_94.5;195.101_71.4;197.0768_89.2;209.0834_133.8;223.1001_105.3;237.1159_78.5;293.1794_80.3;297.2096_87.4;313.2056_285.4 21 101 1479 1479_CNP0183671 0.00527946523776348 0.5277353351114832 InChI=1S/C19H30O5/c1-11(2)16-15(22-13(4)20)10-12(3)8-7-9-19(6)18(24-19)17(16)23-14(5)21/h8,11,15-18H,7,9-10H2,1-6H3 696.0;696.0;1156.0;1256.0;696.0;796.0;1244.0;1156.0;1256.0;1256.0;1056.0;1156.0;1244.0;1244.0;1244.0;1044.0;1516.0;460.0;1060.0;696.0 2 69.07:[C]([C])=C([C])[C];71.0496:C1([C])([C])[C]O1;71.0856:[C]([C])([C])[C][C];79.0544:[C]([C])=C([C])[C][C];83.0861:[C]([C][C])=C([C])[C];85.1015:[C]([C])([C])[C][C][C];93.0692:[C]([C][C])=C([C])[C][C];95.0498:[C]([C])C1([C])[C]([C])O1;95.0851:[C]([C][C])=C([C])[C][C];97.1015:[C]([C][C])=C([C])[C][C];143.0696:C([C])(=O)O[C][C]1C([C])([C])O1;181.0842:[C]([C][C]C1([C])[C]([C]OC([C])=O)O1)=[C];195.101:[C]([C][C]C1([C])[C]([C]OC([C])=O)O1)=[C][C];197.0768:[C]([C])[C]([C]([C])OC([C])=O)[C]OC([C])=O;209.0834:C([C])(=[C])[C][C]([C][C]OC([C])=O)OC([C])=O;223.1001:[C]([C])=C([C])[C][C]([C][C]OC([C])=O)OC([C])=O;237.1159:[C]([C][C])=C([C])[C][C]([C][C]OC([C])=O)OC([C])=O;293.1794:[C]([C])([C])[C]([C]([C]C([C])=[C])OC([C])=O)[C]([C][C][C])OC([C])=O;297.2096:[C]=1[C][C]C2([C])[C]([C]([C]([C]([C])[C])[C]([C]C1[C])[O])OC([C])=O)O2;313.2056:[C]([C])([C])[C]([C]([C][C][C])OC([C])=O)[C]([C]1C([C])([C])O1)OC([C])=O 338.20932406000003 CNP0195012 C19H30O5 69.07:[C5H8]+H+;71.0496:[C4H6O]+H+;71.0856:[C5H9+H]+H+;79.0544:[C6H9-2H]+;83.0861:[C6H10]+H+;85.1015:[C6H11+H]+H+;93.0692:[C7H11-2H]+;95.0498:[C6H9O-2H]+;95.0851:[C7H11]+;97.1015:[C7H11+H]+H+;143.0696:[C7H10O3]+H+;181.0842:[C10H13O3]+;195.101:[C11H16O3-H]+;197.0768:[C10H15O4-2H]+;209.0834:[C11H15O4-2H]+;223.1001:[C12H17O4-2H]+;237.1159:[C13H19O4-2H]+;293.1794:[C17H26O4-H]+;297.2096:[C17H27O4+H]+H+;313.2056:[C17H27O5+H]+H+ UHFFFAOYSA DRGFRBPYLMWXJS 259.8032199979606 69.07_87.4;71.0496_73.1;71.0856_71.4;79.0544_107.0;83.0861_76.7;85.1015_87.4;93.0692_76.7;95.0498_99.9;95.0851_144.5;97.1015_137.4;143.0696_85.6;181.0842_94.5;195.101_71.4;197.0768_89.2;209.0834_133.8;223.1001_105.3;237.1159_78.5;293.1794_80.3;297.2096_87.4;313.2056_285.4 20 101 1479 1479_CNP0195012 0.005263927480277549 0.4973990983705181 InChI=1S/C20H26N4O/c1-20(2,3)13-24-9-8-14(12-24)19-23-22-18(25-19)10-15-11-21-17-7-5-4-6-16(15)17/h4-7,11,14,21H,8-10,12-13H2,1-3H3 305.0;1918.0;1718.0;1773.0;1772.0;1001.0;1457.0;2339.0;1918.0;2036.0;1672.0;2096.0;1934.0;2239.0;1456.0;1674.0;1224.0;1356.0 2 71.0856:C([C])([C])([C])[C];91.0536:[c]1[c][c]c([c])[c][c]1;95.0159:[C]([C])c1nn[c]o1;95.0498:[C]1[C][C]([C][N]1)[c][n];143.0696:[c]1[c][c]c2c([C][c])[c]nc2[c]1;157.0172:c1([C]c2nn[c]o2)[c]n[c]c1[c];171.0325:[c]([c])c1[c]c([C]c2nn[c]o2)[c]n1;181.0525:[c]1[c][c]c2c([C][c]nn[c])[c]nc2[c]1;185.0475:[c]1[c][c]c2c([C]c(n[n])o)[c]nc2[c]1;195.067:[c]1[c][c]c2c([C][c]oc([C])[n])[c]nc2[c]1;197.0768:[c]1[c][c]c2c([C][c]oc([C])[n])[c]nc2[c]1;207.0672:[c]1[c][c]c2c([C][c]nn[c][C][C])[c]nc2[c]1;209.0834:[c]1[c][c]c2c([C][c]oc([C][C])[n])[c]nc2[c]1;223.1001:[c]1[c][c]c2c([C][c]o[c][C]([C][C])[C])[c]nc2[c]1;237.1159:[c]1[c][c]c2c([C][c]nn[c][C]([C][C])[C])[c]nc2[c]1;293.1794:[c]1[c][c]c2c([C][c]nn[c][C][C][N][C]C([C])([C])[C])[c]nc2[c]1;297.2096:[c]1[c][c]c2c([C][c]o[c][C]3[C][C]N([C]3)[C][C]([C])[C])[c]nc2[c]1;313.2056:[c]([c])c1[c]c([C]c2nnc([C]3[C][C]N([C]3)[C]C([C])([C])[C])o2)[c]n1 338.210661452 CNP0010579 C20H26N4O 71.0856:[C5H11]+;91.0536:[C7H4+2H]+H+;95.0159:[C4H3N2O]+;95.0498:[C5H7N2]+;143.0696:[C10H8N]+H+;157.0172:[C8H5N3O-2H]+;171.0325:[C9H6N3O-H]+;181.0525:[C11H8N3-H]+;185.0475:[C10H8N3O-H]+;195.067:[C12H9N2O-2H]+;197.0768:[C12H9N2O]+;207.0672:[C13H11N3-2H]+;209.0834:[C13H11N2O-2H]+;223.1001:[C15H15NO-2H]+;237.1159:[C15H15N3]+;293.1794:[C18H22N4-H]+;297.2096:[C19H23N2O+H]+H+;313.2056:[C18H24N4O]+H+ UHFFFAOYSA RFMMQCCFFZBBTD 244.86874155099773 71.0856_71.4;91.0536_338.9;95.0159_82.1;95.0498_99.9;143.0696_85.6;157.0172_92.8;171.0325_133.8;181.0525_165.9;185.0475_82.1;195.067_117.7;197.0768_89.2;207.0672_169.5;209.0834_133.8;223.1001_105.3;237.1159_78.5;293.1794_80.3;297.2096_87.4;313.2056_285.4 18 101 1479 1479_CNP0010579 0.004842620202579744 0.4973990983705181 InChI=1S/C20H26N4O/c1-14(2)7-9-24-10-8-15(13-24)20-23-22-19(25-20)11-16-12-21-18-6-4-3-5-17(16)18/h3-6,12,14-15,21H,7-11,13H2,1-2H3 305.0;1918.0;1718.0;1773.0;1772.0;1001.0;1457.0;2339.0;1918.0;2036.0;1672.0;2096.0;1934.0;2239.0;1456.0;1674.0;1224.0;1356.0 2 71.0856:[C][C][C]([C])[C];91.0536:[c]1[c][c]c([c])[c][c]1;95.0159:[C]([C])c1nn[c]o1;95.0498:[C]1[C][C]([C][N]1)[c][n];143.0696:[c]1[c][c]c2c([C][c])[c]nc2[c]1;157.0172:c1([C]c2nn[c]o2)[c]n[c]c1[c];171.0325:[c]([c])c1[c]c([C]c2nn[c]o2)[c]n1;181.0525:[c]1[c][c]c2c([C][c]nn[c])[c]nc2[c]1;185.0475:[c]1[c][c]c2c([C]c(n[n])o)[c]nc2[c]1;195.067:[c]1[c][c]c2c([C][c]oc([C])[n])[c]nc2[c]1;197.0768:[c]1[c][c]c2c([C][c]oc([C])[n])[c]nc2[c]1;207.0672:[c]1[c][c]c2c([C][c]nn[c][C][C])[c]nc2[c]1;209.0834:[c]1[c][c]c2c([C][c]oc([C][C])[n])[c]nc2[c]1;223.1001:[c]1[c][c]c2c([C][c]o[c][C]([C][C])[C])[c]nc2[c]1;237.1159:[c]1[c][c]c2c([C][c]nn[c][C]([C][C])[C])[c]nc2[c]1;293.1794:[c]1[c][c]c2c([C][c]nn[c][C][C][N][C][C][C]([C])[C])[c]nc2[c]1;297.2096:[c]1[c][c]c2c([C][c]o[c][C]3[C][C]N([C][C][C][C])[C]3)[c]nc2[c]1;313.2056:[c]([c])c1[c]c([C]c2nnc([C]3[C][C]N([C][C][C]([C])[C])[C]3)o2)[c]n1 338.210661452 CNP0044311 C20H26N4O 71.0856:[C5H11]+;91.0536:[C7H4+2H]+H+;95.0159:[C4H3N2O]+;95.0498:[C5H7N2]+;143.0696:[C10H8N]+H+;157.0172:[C8H5N3O-2H]+;171.0325:[C9H6N3O-H]+;181.0525:[C11H8N3-H]+;185.0475:[C10H8N3O-H]+;195.067:[C12H9N2O-2H]+;197.0768:[C12H9N2O]+;207.0672:[C13H11N3-2H]+;209.0834:[C13H11N2O-2H]+;223.1001:[C15H15NO-2H]+;237.1159:[C15H15N3]+;293.1794:[C18H22N4-H]+;297.2096:[C19H23N2O+H]+H+;313.2056:[C18H24N4O]+H+ UHFFFAOYSA SOYWIKIQSWFOAQ 244.86874155099773 71.0856_71.4;91.0536_338.9;95.0159_82.1;95.0498_99.9;143.0696_85.6;157.0172_92.8;171.0325_133.8;181.0525_165.9;185.0475_82.1;195.067_117.7;197.0768_89.2;207.0672_169.5;209.0834_133.8;223.1001_105.3;237.1159_78.5;293.1794_80.3;297.2096_87.4;313.2056_285.4 18 101 1479 1479_CNP0044311 0.004842620202579744 0.4852910108419508 InChI=1S/C20H26N4O/c25-20(18-13-17(22-23-18)15-7-2-1-3-8-15)21-14-16-9-6-12-24-11-5-4-10-19(16)24/h1-3,7-8,13,16,19H,4-6,9-12,14H2,(H,21,25)(H,22,23) 958.0;1058.0;448.0;1639.0;1818.0;1325.0;653.0;2649.0;1639.0;1639.0;1729.0;1596.0;1496.0;405.0;1596.0;348.0;1224.0 2 69.07:[C]([C][C])[C][C];71.0856:[C]([C][C])[C][C];79.0544:[c]1[c][c][c][c][c]1;91.0536:[c]1[c][c][c]c([c]1)-[c];95.0159:[c]1[c]c([C]=O)nn1;95.0498:[c]([c])c([c])-[c]n[n];143.0696:[c]1[c][c][c]c([c]1)-c2[c][c]nn2;171.0325:[c]([c])c([c][c])-c1[c]c(C([N])=O)nn1;185.0475:[c]1[c][c][c]c([c]1)-c2[c]c(C([N])=O)nn2;195.067:[c]1[c][c][c]c([c]1)-c2[c]c([C][N][C][C])nn2;197.0768:[c]1[c][c][c]c([c]1)-[c][c]c(C([N][C][C])=O)[n];209.0834:[c]1[c][c][c]c([c]1)-c2[c]c([C][N][C][C][C])nn2;223.1001:[c]1[c][c][c]c([c]1)-c2[c]c([C][N][C][C][C][C])nn2;237.1159:[c]1[c][c][c]c([c]1)-c2[c]c([C][N][C][C][C][C][C])nn2;293.1794:[c]1[c][c][c]c([c]1)-c2[c]c([C][N][C][C]3[C][C][C][N][C]3[C][C])nn2;297.2096:[c]1[c][c][c]c([c]1)-c2[c]c([C][N][C][C]3[C][C][C][N][C]3[C][C])nn2;313.2056:[C]1[C][C][C]2[C]([C][C][C]N2[C]1)[C][N]C(c3[c]c(-c([c][c])[c])nn3)=O 338.210661452 CNP0400758 C20H26N4O 69.07:[C5H9]+;71.0856:[C5H9+H]+H+;79.0544:[C6H5+H]+H+;91.0536:[C7H5+H]+H+;95.0159:[C4H2N2O]+H+;95.0498:[C5H4N2+2H]+H+;143.0696:[C9H7N2]+;171.0325:[C9H7N3O-2H]+;185.0475:[C10H8N3O-H]+;195.067:[C12H11N3-2H]+;197.0768:[C12H10N2O-H]+;209.0834:[C13H13N3-2H]+;223.1001:[C14H15N3-2H]+;237.1159:[C15H17N3-2H]+;293.1794:[C18H22N4-H]+;297.2096:[C18H22N4+2H]+H+;313.2056:[C18H24N4O]+H+ UHFFFAOYSA CBTDZZQHBUWVLX 238.90795037662164 69.07_87.4;71.0856_71.4;79.0544_107.0;91.0536_338.9;95.0159_82.1;95.0498_99.9;143.0696_85.6;171.0325_133.8;185.0475_82.1;195.067_117.7;197.0768_89.2;209.0834_133.8;223.1001_105.3;237.1159_78.5;293.1794_80.3;297.2096_87.4;313.2056_285.4 17 101 1479 1479_CNP0400758 0.00479377863853908 0.4614153700972662 InChI=1S/C20H26N4O/c1-23(14-16-5-4-12-24-11-3-2-6-19(16)24)20(25)15-7-8-17-18(13-15)22-10-9-21-17/h7-10,13,16,19H,2-6,11-12,14H2,1H3 958.0;1058.0;1639.0;2122.0;1639.0;1639.0;610.0;1596.0;1731.0;1496.0;405.0;1596.0;1224.0;1148.0 2 69.07:[C]([C][C])[C][C];71.0856:[C]([C][C])[C][C];141.0197:[c]1[c]c([c]c([c]1)n[c][c])[C]=O;143.0696:[c]1[c]c([c]c2c1n[c][c]n2)[C];171.0325:[c]1[c]c([c]c2c1n[c][c]n2)C([N])=O;185.0475:[c]1[c]c([c]c2c1n[c][c]n2)C([N][C])=O;195.067:[c]1[c]c([c]c2c1n[c][c]n2)[C]N([C])[C][C];197.0768:[c]1[c]c([c]c([c]1)n[c][c])C(N([C])[C][C])=O;209.0834:[c]1[c]c([c]c2c1n[c][c]n2)[C]N([C])[C][C][C];223.1001:[C]([C])[C][C]N([C])[C]c1[c][c]c2c([c]1)n[c][c]n2;237.1159:[C]([C][C])[C][C]N([C])[C]c1[c][c]c2c([c]1)n[c][c]n2;293.1794:[C]1[C][C][N][C]([C][C])[C]1[C]N([C])[C]c2[c][c]c3c([c]2)n[c][c]n3;297.2096:[C]1[C][C][N][C]([C][C])[C]1[C]N([C])[C]c2[c][c]c3c([c]2)n[c][c]n3;313.2056:[C]1[C][C][C]2[C]([C][C][C]N2[C]1)[C]N([C])C([c][c]c3[c]n[c][c]n3)=O 338.210661452 CNP0319817 C20H26N4O 69.07:[C5H9]+;71.0856:[C5H9+H]+H+;141.0197:[C9H5NO-2H]+;143.0696:[C9H5N2+H]+H+;171.0325:[C9H5N3O]+;185.0475:[C10H8N3O-H]+;195.067:[C12H11N3-2H]+;197.0768:[C12H11N2O-2H]+;209.0834:[C13H13N3-2H]+;223.1001:[C14H15N3-2H]+;237.1159:[C15H17N3-2H]+;293.1794:[C18H22N4-H]+;297.2096:[C18H22N4+2H]+H+;313.2056:[C18H24N4O]+H+ UHFFFAOYSA PEDJMXVHGYZJPT 227.15401249851237 69.07_87.4;71.0856_71.4;141.0197_73.1;143.0696_85.6;171.0325_133.8;185.0475_82.1;195.067_117.7;197.0768_89.2;209.0834_133.8;223.1001_105.3;237.1159_78.5;293.1794_80.3;297.2096_87.4;313.2056_285.4 14 101 1479 1479_CNP0319817 0.004739016627744959 0.4578146855911942 InChI=1S/C19H30O5/c1-12(21)18(3)6-5-13-10-17(2,15(22)11-20)7-8-19(13,4)14(18)9-16(23)24/h13-14,20H,5-11H2,1-4H3,(H,23,24) 1044.0;696.0;1144.0;1392.0;1044.0;1592.0;1144.0;1492.0;1392.0;1244.0;1244.0;1592.0;696.0;448.0;696.0;1144.0 2 69.07:[C][C][C]([C])[C];71.0496:C([C])([C][C])=O;71.0856:[C][C][C]([C])[C];83.0861:[C][C][C][C]([C])[C];85.1015:[C][C][C][C]([C])[C];95.0498:[C][C]C([C])([C])[C]=O;95.0851:[C][C][C]([C])[C]([C])[C];97.1015:[C][C][C]([C])[C]([C])[C];143.0696:C([C])([C]([C])[C][C]C(=O)[O])=O;181.0842:C([C])(C([C])([C])[C]([C]C(=O)[O])[C][C])=O;195.101:[C]1[C][C][C]([C])[C]([C]C(=O)[O])C1([C])[C]=O;223.1001:[C]1[C][C]([C][C]C1([C])[C][C]C(=O)[O])C([C][O])=O;237.1159:[C]1[C][C]([C][C]([C])C1([C])[C][C]C(=O)[O])C([C][O])=O;293.1794:[C]1[C][C]2[C][C]([C][C]C2([C])[C]([C]C(=O)[O])C1([C])C([C])=O)[C]=O;297.2096:[C]1[C][C]2[C]C([C])([C][C]C2([C])[C]([C]C(=O)[O])[C]1[C])C([C][O])=O;313.2056:[C]([C])C([C])(C([C])=O)[C]([C]C(=O)[O])[C]([C])[C][C][C]([C])C([C][O])=O 338.20932406000003 CNP0202613 C19H30O5 69.07:[C5H9]+;71.0496:[C4H6O]+H+;71.0856:[C5H9+H]+H+;83.0861:[C6H10]+H+;85.1015:[C6H10+2H]+H+;95.0498:[C6H8O-H]+;95.0851:[C7H12-H]+;97.1015:[C7H12]+H+;143.0696:[C7H10O3]+H+;181.0842:[C10H15O3-2H]+;195.101:[C11H15O3]+;223.1001:[C12H17O4-2H]+;237.1159:[C13H19O4-2H]+;293.1794:[C17H24O4]+H+;297.2096:[C17H27O4+H]+H+;313.2056:[C17H27O5+H]+H+ UHFFFAOYSA HSTTXHMUHOGAOL 225.38140155769548 69.07_87.4;71.0496_73.1;71.0856_71.4;83.0861_76.7;85.1015_87.4;95.0498_99.9;95.0851_144.5;97.1015_137.4;143.0696_85.6;181.0842_94.5;195.101_71.4;223.1001_105.3;237.1159_78.5;293.1794_80.3;297.2096_87.4;313.2056_285.4 16 101 1479 1479_CNP0202613 0.004872982755725011 0.4576821065631854 InChI=1S/C19H30O5/c1-7-14(20)11(4)16(24-18(21)9-3)10-17-13(6)19(22)12(5)15(8-2)23-17/h11,13,16-17H,7-10H2,1-6H3 708.0;696.0;1191.0;1551.0;1651.0;808.0;1256.0;1256.0;808.0;796.0;796.0;1256.0;1068.0;1144.0;1060.0;696.0 2 69.07:[C]([C])[C]=[C][C];71.0496:[C]([C])C([C])=O;71.0856:[C]([C])[C][C][C];79.0544:[C]([C])[C]=C([C])[C];83.0861:[C]([C])[C]=C([C])[C];95.0159:C([C])(=C([C])[O])[C]=O;95.0498:[C]([C])[C]=C([C])[C]=O;143.0696:[C]([C])C(=O)O[C][C]([C])[C]=O;181.0842:[C]([C])C(=O)O[C]([C][C])[C]([C])C([C])=O;195.101:[C]([C])C1=C([C])C([C]([C])[C]([C][C][O])O1)=O;197.0768:[C]([C])C(=O)O[C]([C][C][O])[C]([C])C([C])=O;223.1001:[C]([C])C(=O)O[C][C][C]1[C]([C])C(C([C])=[C]O1)=O;237.1159:[C]([C])C(=O)O[C][C][C]1[C]([C])C(C([C])=C([C])O1)=O;293.1794:[C]([C])[C]=C([C])C([C]([C])[C][C][C]([C]([C])[C]=O)OC([C][C])=O)=O;297.2096:[C]([C])C(=[C][C])O[C]([C][C]([C]([C])C([C])=O)OC([C][C])=O)[C][C];313.2056:[C]([C])C([C]([C])[C]([C][C]([C]([C])[C]=O)O[C][C][C])OC([C][C])=O)=O 338.20932406000003 CNP0432962 C19H30O5 69.07:[C5H8]+H+;71.0496:[C4H6O]+H+;71.0856:[C5H9+H]+H+;79.0544:[C6H8-H]+;83.0861:[C6H8+2H]+H+;95.0159:[C5H5O2-2H]+;95.0498:[C6H8O-H]+;143.0696:[C7H10O3]+H+;181.0842:[C10H15O3-2H]+;195.101:[C11H16O3-H]+;197.0768:[C10H15O4-2H]+;223.1001:[C12H16O4-H]+;237.1159:[C13H18O4-H]+;293.1794:[C17H25O4]+;297.2096:[C17H27O4+H]+H+;313.2056:[C17H27O5+H]+H+ UHFFFAOYSA PYMTWSXHWXRGGK 225.31613312465868 69.07_87.4;71.0496_73.1;71.0856_71.4;79.0544_107.0;83.0861_76.7;95.0159_82.1;95.0498_99.9;143.0696_85.6;181.0842_94.5;195.101_71.4;197.0768_89.2;223.1001_105.3;237.1159_78.5;293.1794_80.3;297.2096_87.4;313.2056_285.4 16 101 1479 1479_CNP0432962 0.005051141508525838 0.4364183780583192 InChI=1S/C19H30O5/c1-15-18(20)17(19(21)23-15)13-9-7-5-3-2-4-6-8-11-16-12-10-14-22-24-16/h10,12-13,15-16,18,20H,2-9,11,14H2,1H3 796.0;842.0;696.0;1244.0;796.0;796.0;696.0;1244.0;1072.0;1042.0;1044.0;796.0;796.0;808.0;858.0;448.0;696.0 2 69.07:[C]([C])[C][C][C];71.0496:[C]([C])[C][C][O];71.0856:[C]([C])[C][C][C];79.0544:[C]([C])[C][C][C]=[C];83.0861:[C][C][C][C][C][C];85.1015:[C][C][C][C][C][C];93.0692:[C]([C])[C][C][C][C]=[C];95.0159:[C]1([C])[C][C]C(=O)O1;95.0498:[C]([C])[C][C]([C]=[C])[O];95.0851:[C]([C])[C][C][C][C]=[C];97.1015:[C]([C][C][C][C][C])[C];143.0696:[C]([C])=C1[C]([C]([C])OC1=O)[O];181.0842:[C]([C])[C][C][C][C]=C1[C]([C]OC1=O)[O];195.101:[C]([C][C])[C][C][C][C]=C1[C]([C]OC1=O)[O];293.1794:[C]([C][C][C][C][C][C]1[C]=[C][C]OO1)[C][C][C][C]=C([C][O])[C]=O;297.2096:[C]([C][C][C][C][C][C]([C])[O])[C][C][C][C]=C1[C]([C]([C])OC1=O)[O];313.2056:[C]([C][C][C][C][C][C]OO[C])[C][C][C][C]=C1[C]([C]([C])OC1=O)[O] 338.20932406 CNP0147276 C19H30O5 69.07:[C5H10-H]+;71.0496:[C4H7O]+;71.0856:[C5H10]+H+;79.0544:[C6H9-2H]+;83.0861:[C6H12-H]+;85.1015:[C6H12]+H+;93.0692:[C7H11-2H]+;95.0159:[C5H4O2-H]+;95.0498:[C6H9O-2H]+;95.0851:[C7H11]+;97.1015:[C7H14-H]+;143.0696:[C7H9O3+H]+H+;181.0842:[C10H14O3-H]+;195.101:[C11H16O3-H]+;293.1794:[C17H26O4-H]+;297.2096:[C17H27O4+H]+H+;313.2056:[C17H28O5]+H+ UHFFFAOYSA DQANUGZSSLNMMY 214.84803525973243 69.07_87.4;71.0496_73.1;71.0856_71.4;79.0544_107.0;83.0861_76.7;85.1015_87.4;93.0692_76.7;95.0159_82.1;95.0498_99.9;95.0851_144.5;97.1015_137.4;143.0696_85.6;181.0842_94.5;195.101_71.4;293.1794_80.3;297.2096_87.4;313.2056_285.4 17 101 1479 1479_CNP0147276 0.005066457595621648 0.4341247562235487 InChI=1S/C19H30O5/c1-11-7-13-4-3-12(2)16(19(13)17(22)8-11)6-5-14(20)9-15(21)10-18(23)24/h3-4,7,11-12,14-17,19-22H,5-6,8-10H2,1-2H3,(H,23,24) 1044.0;796.0;1144.0;1044.0;1144.0;1520.0;1508.0;1156.0;1056.0;1044.0;1044.0;1144.0;1044.0;1408.0;796.0;1144.0;696.0;708.0 2 69.07:[C]([C])[C][C][C];71.0496:[C]([C])[C][C][O];71.0856:[C]([C])[C][C][C];79.0544:[C](=[C])[C]=[C][C][C];83.0861:[C]=[C][C]([C])[C][C];85.1015:[C]([C])[C][C]([C])[C];91.0536:[C]1([C])[C]=[C][C][C][C]1;93.0692:[C]1([C])[C]=[C][C][C][C]1;95.0498:[C]1[C]=[C][C][C]([C]1)[O];95.0851:[C]=[C][C]([C])[C][C][C];97.1015:[C]=[C][C]([C])[C][C][C];119.0852:[C]1=[C][C]([C])[C]([C])[C]C1=[C];143.0696:[C][C][C][C][C]([C]C(=O)[O])[O];195.101:[C]([C][C][C][C]([C]C(=O)[O])[O])[C][C]([C])[C];237.1159:[C]1=[C][C][C]([C][C][C]([C][C]([C]C(=O)[O])[O])[O])[C][C]1;293.1794:[C]1=[C][C]([C])[C]([C][C][C]([C][C]([C]C(=O)[O])[O])[O])[C]C1=[C][C][C];297.2096:[C](=[C][C]([C])[C][C][C][C]([C][C]([C]C(=O)[O])[O])[O])[C]=[C][C]([C])[C];313.2056:[C]([C][C]([C][C]([C]C(=O)[O])[O])[O])[C]([C][C])[C]1[C]=[C][C]([C])[C][C]1[O] 338.20932406 CNP0342641 C19H30O5 69.07:[C5H9]+;71.0496:[C4H8O-H]+;71.0856:[C5H9+H]+H+;79.0544:[C6H7]+;83.0861:[C6H9+H]+H+;85.1015:[C6H10+2H]+H+;91.0536:[C7H8-H]+;93.0692:[C7H8]+H+;95.0498:[C6H7O]+;95.0851:[C7H11]+;97.1015:[C7H11+H]+H+;119.0852:[C9H11]+;143.0696:[C7H11O3]+;195.101:[C11H17O3-2H]+;237.1159:[C13H18O4-H]+;293.1794:[C17H26O4-H]+;297.2096:[C17H27O4+H]+H+;313.2056:[C17H28O5]+H+ UHFFFAOYSA FJQFRDAWQRBFCG 213.71888907890084 69.07_87.4;71.0496_73.1;71.0856_71.4;79.0544_107.0;83.0861_76.7;85.1015_87.4;91.0536_338.9;93.0692_76.7;95.0498_99.9;95.0851_144.5;97.1015_137.4;119.0852_94.5;143.0696_85.6;195.101_71.4;237.1159_78.5;293.1794_80.3;297.2096_87.4;313.2056_285.4 18 101 1479 1479_CNP0342641 0.006501756948165689 0.4327421647479202 InChI=1S/C20H26N4O/c1-4-24(5-2)20(25)22-14-10-16-15-7-6-8-17-19(15)13(11-21-17)9-18(16)23(3)12-14/h6-8,10-11,14,18,21H,4-5,9,12H2,1-3H3,(H,22,25) 853.0;1266.0;918.0;753.0;613.0;865.0;958.0;765.0;1784.0;1224.0;1613.0;2037.0 2 60.0806:[C]([C])[N][C];71.0496:[C]([C][N][C])[N];95.0498:[C]([C])N([C][C])[C]=[N];143.0696:[c]([c])c1c(c([C][C])[c]n1)[c][c];181.0842:[c]1[c][c]c2c3c([C][C](C(=[C])c13)[N])[c]n2;195.101:[c]1[c][c]c2c3c([C][C](C(=[C])c13)[N][C])[c]n2;209.0834:c12[C][C]3C(=[C][C]([C]N3[C])[N])c([c])c1[c]n[c]2;223.1001:[c]1[c][c]c2c3c([C][C]4C(=[C][C]([C][N]4)[N])c13)[c]n2;237.1159:[c]1[c][c]c2c3c([C][C]4C(=[C][C]([C]N4[C])[N])c13)[c]n2;293.1794:[C]([C])[N][C]=N[C]1[C]=C2c3[c][c][c]c4c3c([C][C]2N([C])[C]1)[c]n4;297.2096:[C]([C])N([C][C])[C]=N[C]1[C]=C2c([c])c3c([C][C]2N([C])[C]1)[c]n[c]3;313.2056:[C]([C])N([C][C])C(=N[C]1[C]=C2c([c])c3c([C][C]2N([C])[C]1)[c]n[c]3)[O] 338.210661452 CNP0261108 C20H26N4O 60.0806:[C3H7N+2H]+H+;71.0496:[C3H6N2]+H+;95.0498:[C5H9N2-2H]+;143.0696:[C10H8N]+H+;181.0842:[C12H9N2]+;195.101:[C13H12N2-H]+;209.0834:[C13H13N3-2H]+;223.1001:[C14H12N3]+H+;237.1159:[C15H15N3]+;293.1794:[C18H19N4+H]+H+;297.2096:[C18H22N4+2H]+H+;313.2056:[C18H24N4O]+H+ UHFFFAOYSA BKRGVLQUQGGVSM 213.0382416152738 60.0806_249.8;71.0496_73.1;95.0498_99.9;143.0696_85.6;181.0842_94.5;195.101_71.4;209.0834_133.8;223.1001_105.3;237.1159_78.5;293.1794_80.3;297.2096_87.4;313.2056_285.4 12 101 1479 1479_CNP0261108 0.004630034378114183 0.4245614018584542 InChI=1S/C19H30O5/c1-18-8-5-9-19(2,17(22)24-4)15(18)14(16(21)23-3)12-10-11(20)6-7-13(12)18/h11-15,20H,5-10H2,1-4H3 1044.0;796.0;1144.0;1156.0;1256.0;1044.0;1492.0;1592.0;1156.0;1492.0;1392.0;1244.0;1492.0;1492.0;720.0;1592.0;1392.0;1492.0 2 69.07:[C][C][C][C][C];71.0496:[C][C][C]([C])[O];71.0856:[C][C][C][C][C];79.0544:[C]1[C][C][C][C][C]1;83.0861:[C]1[C][C][C][C][C]1;85.1015:[C]([C][C])[C]([C])[C];95.0498:[C][C][C][C]([C])[C]=O;95.0851:[C]([C][C])[C]([C])[C][C];97.1015:[C]([C][C])[C]([C])[C][C];143.0696:[C]([C])([C][C][C]C(=O)O[C])[O];181.0842:[C]([C][C]1[C][C]([C])[C][C]1C(=O)O[C])[O];195.101:[C]1[C][C]([C][C]2[C]1[C][C][C]2C(=O)O[C])[O];197.0768:[C]([C])([C]C([C])([C])C(=O)O[C])C(=O)O[C];223.1001:[C]1[C][C]C([C])([C]([C]C(=O)O[C])[C]1)C(=O)O[C];237.1159:[C]1([C])[C][C]([C]([C]1[C])[C]([C])C(=O)O[C])C(=O)O[C];293.1794:[C]1[C][C]([C][C]2[C]1C3([C])[C][C][C]C([C])([C]3[C]2[C]=O)C(=O)[O])[O];297.2096:[C]([C])[C]1[C]([C])[C]([C](C1([C])[C])C([C])([C])C(=O)O[C])C(=O)O[C];313.2056:[C]([C])C([C])([C]([C]([C][C][C]([C])[O])C(=O)O[C])[C]([C])[C])C(=O)O[C] 338.20932406 CNP0105527 C19H30O5 69.07:[C5H9]+;71.0496:[C4H8O-H]+;71.0856:[C5H9+H]+H+;79.0544:[C6H8-H]+;83.0861:[C6H8+2H]+H+;85.1015:[C6H10+2H]+H+;95.0498:[C6H8O-H]+;95.0851:[C7H12-H]+;97.1015:[C7H12]+H+;143.0696:[C7H11O3]+;181.0842:[C10H14O3-H]+;195.101:[C11H15O3]+;197.0768:[C10H14O4-H]+;223.1001:[C12H17O4-2H]+;237.1159:[C13H18O4-H]+;293.1794:[C17H24O4]+H+;297.2096:[C17H26O4+2H]+H+;313.2056:[C17H27O5+H]+H+ UHFFFAOYSA YANJUUSYYMANFJ 209.0108657711414 69.07_87.4;71.0496_73.1;71.0856_71.4;79.0544_107.0;83.0861_76.7;85.1015_87.4;95.0498_99.9;95.0851_144.5;97.1015_137.4;143.0696_85.6;181.0842_94.5;195.101_71.4;197.0768_89.2;223.1001_105.3;237.1159_78.5;293.1794_80.3;297.2096_87.4;313.2056_285.4 18 101 1479 1479_CNP0105527 0.00472903797449898 0.4222879102254938 InChI=1S/C19H30O5/c1-10-7-15(22-11(2)20)17-13(10)8-14-16(23-12(3)21)9-19(17,6)24-18(14,4)5/h10,13-17H,7-9H2,1-6H3 1044.0;1056.0;1144.0;1256.0;1156.0;1592.0;1504.0;1256.0;1256.0;1056.0;1156.0;1504.0;1244.0;1516.0;460.0;1144.0;1404.0 2 69.07:[C]([C])([C])[C][C];71.0496:[C]([C])[C][C][O];71.0856:[C]([C])([C])[C][C];79.0544:[C]1([C])[C][C][C][C]1;83.0861:[C]1([C])[C][C][C][C]1;93.0692:[C]1([C])[C][C][C][C]1[C];95.0498:[C]1([C])[C][C]([C][C]1)[O];95.0851:[C]1([C])[C][C][C][C]1[C];97.1015:[C]1([C])[C][C][C][C]1[C];143.0696:C([C])(=O)O[C][C]C([C])([C])[O];181.0842:[C]1([C])[C]([C][C]([C])OC1([C])[C])O[C]=O;195.101:C([C])(=O)O[C]1[C]C([C])([C])OC([C])([C])[C]1;197.0768:C([C])(=O)O[C][C][C]([C])[C][C]OC([C])=O;237.1159:C([C])(=O)O[C][C]1[C][C][C][C]([C][C]1[C])OC([C])=O;293.1794:C([C])(=O)O[C]([C])[C]1[C][C][C]([C]([C][C]1[C])OC([C])=O)[C]([C])[C];297.2096:[C]1([C])[C][C]([C]2[C]1[C][C]3[C]([C]C2([C])OC3([C])[C])OC([C])=O)[O];313.2056:[C]([C])[C][C]([C]C1([C])[C][C]([C]C([C])([C])O1)OC([C])=O)OC([C])=O 338.20932406000003 CNP0401912 C19H30O5 69.07:[C5H9]+;71.0496:[C4H7O]+;71.0856:[C5H9+H]+H+;79.0544:[C6H9-2H]+;83.0861:[C6H9+H]+H+;93.0692:[C7H11-2H]+;95.0498:[C6H9O-2H]+;95.0851:[C7H11]+;97.1015:[C7H11+H]+H+;143.0696:[C7H11O3]+;181.0842:[C10H15O3-2H]+;195.101:[C11H17O3-2H]+;197.0768:[C10H14O4-H]+;237.1159:[C13H18O4-H]+;293.1794:[C17H26O4-H]+;297.2096:[C17H27O4+H]+H+;313.2056:[C17H27O5+H]+H+ UHFFFAOYSA UVUBMUALYRCMQK 207.89162965488484 69.07_87.4;71.0496_73.1;71.0856_71.4;79.0544_107.0;83.0861_76.7;93.0692_76.7;95.0498_99.9;95.0851_144.5;97.1015_137.4;143.0696_85.6;181.0842_94.5;195.101_71.4;197.0768_89.2;237.1159_78.5;293.1794_80.3;297.2096_87.4;313.2056_285.4 17 101 1479 1479_CNP0401912 0.0046886903170474305 0.4218057924369638 InChI=1S/C22H27NO2/c1-23-19(15-21(24)17-9-4-2-5-10-17)13-8-14-20(23)16-22(25)18-11-6-3-7-12-18/h2-7,9-12,19-21,24H,8,13-16H2,1H3/p+1 843.0;1201.0;1001.0;1001.0;1101.0;448.0;808.0;1201.0;1213.0;1056.0;1639.0;1224.0;1213.0 2 60.0806:[C]([C])[N+][C];69.07:[C][C][C][C][C];71.0496:[C]([C])[C][C][O];71.0856:[C][C][C][C][C];79.0544:[c]1[c][c][c][c][c]1;91.0536:[c]1[c][c][c]c([c]1)[C];95.0498:[C][C][C][C][C][C]=O;119.0852:[c]1[c][c][c]c([c]1)[C][C][C];143.0696:[c]1[c][c][c]c([c]1)[C][C][C][N+][C];293.1794:[c]1[c][c][c]c([c]1)[C][C][C]([C])[N+]([C])[C][C]C(c2[c][c][c][c][c]2)=O;297.2096:[c]1[c][c][c]c([c]1)[C]([C][C]([C])[N+]([C])[C][C][C]c2[c][c][c][c][c]2)[O];313.2056:[c]1[c][c][c]c([c]1)C([C][C]2[C][C][C][C]([C][C](c([c][c])[c])[O])[N+]2[C])=O;324.2458:[c]1[c][c][c]c([c]1)[C]([C][C]2[C][C][C][C]([C][C]c3[c][c][c][c][c]3)[N+]2[C])[O] 338.21145555609 CNP0064857 C22H28NO2+ 60.0806:[C3H7N+2H]+H+;69.07:[C5H9]+;71.0496:[C4H7O]+;71.0856:[C5H9+H]+H+;79.0544:[C6H5+H]+H+;91.0536:[C7H5+H]+H+;95.0498:[C6H9O-2H]+;119.0852:[C9H8+2H]+H+;143.0696:[C10H11N-2H]+;293.1794:[C20H22NO]+H+;297.2096:[C20H24NO+2H]+H+;313.2056:[C20H26NO2]+H+;324.2458:[C22H28NO+H]+H+ UHFFFAOYSA MXYUKLILVYORSK 207.65428387652813 60.0806_249.8;69.07_87.4;71.0496_73.1;71.0856_71.4;79.0544_107.0;91.0536_338.9;95.0498_99.9;119.0852_94.5;143.0696_85.6;293.1794_80.3;297.2096_87.4;313.2056_285.4;324.2458_196.2 13 101 1479 1479_CNP0064857 0.004766585502118104 0.4199506141200154 InChI=1S/C19H30O5/c1-11(2)14-9-16-15(7-8-18(16,5)24-13(4)21)19(6,22)17(10-14)23-12(3)20/h9,11,15-17,22H,7-8,10H2,1-6H3 696.0;1044.0;1060.0;1256.0;696.0;1044.0;1520.0;1256.0;1256.0;1044.0;1144.0;1156.0;1044.0;796.0;460.0;1492.0;1044.0 2 69.07:[C]([C])([C])[C]=[C];71.0496:[C]([C])[C]([C])[O];71.0856:[C]([C])([C])[C][C];79.0544:[C]1[C][C][C][C]1[C];83.0861:[C]([C])([C])C(=[C])[C];85.1015:[C]([C])([C])[C][C][C];93.0692:[C]([C])([C])C(=[C])[C][C];95.0498:[C]1[C][C][C]C1([C])[O];95.0851:[C]([C])([C])C(=[C][C])[C];97.1015:[C]([C])([C])C(=[C][C])[C];143.0696:C([C])(=O)O[C]C([C])([C][C])[O];181.0842:C([C])(=O)O[C]1[C][C]=[C][C][C]C1([C])[O];195.101:C([C])(=O)O[C]1[C][C]=[C][C][C]([C])C1([C])[O];237.1159:[C]1[C][C]([C]C1([C])OC([C])=O)[C]([C])[C]OC([C])=O;293.1794:[C]1[C][C][C]([C]=C([C][C]OC([C])=O)[C]([C])[C])C1([C])OC([C])=O;297.2096:[C]1[C][C]2[C]([C]=C([C][C](C2([C])[O])[O])[C]([C])[C])C1([C])OC([C])=O;313.2056:[C]([C])([C])C(=[C][C]C([C])([C])OC([C])=O)[C][C]([C]([C])[O])OC([C])=O 338.20932406000003 CNP0296273 C19H30O5 69.07:[C5H8]+H+;71.0496:[C4H7O]+;71.0856:[C5H9+H]+H+;79.0544:[C6H9-2H]+;83.0861:[C6H10]+H+;85.1015:[C6H10+2H]+H+;93.0692:[C7H11-2H]+;95.0498:[C6H9O-2H]+;95.0851:[C7H11]+;97.1015:[C7H11+H]+H+;143.0696:[C7H11O3]+;181.0842:[C10H13O3]+;195.101:[C11H15O3]+;237.1159:[C13H18O4-H]+;293.1794:[C17H26O4-H]+;297.2096:[C17H27O4+H]+H+;313.2056:[C17H27O5+H]+H+ UHFFFAOYSA FRHYISDADDMRHB 206.740982703864 69.07_87.4;71.0496_73.1;71.0856_71.4;79.0544_107.0;83.0861_76.7;85.1015_87.4;93.0692_76.7;95.0498_99.9;95.0851_144.5;97.1015_137.4;143.0696_85.6;181.0842_94.5;195.101_71.4;237.1159_78.5;293.1794_80.3;297.2096_87.4;313.2056_285.4 17 101 1479 1479_CNP0296273 0.004927805526386254 0.4139299960004804 InChI=1S/C19H30O5/c1-11(20)23-14-9-10-19(4)13(18(14,2)3)8-7-12-15(19)17(22-6)24-16(12)21-5/h7,13-17H,8-10H2,1-6H3 1056.0;1056.0;1156.0;1056.0;796.0;1156.0;1492.0;1392.0;1520.0;1504.0;1392.0;1044.0;720.0;460.0;696.0;1060.0 2 69.07:[C]([C])[C]([C])[C];71.0496:[C]([C])([C])[C][O];71.0856:[C]([C])[C]([C])[C];83.0861:[C][C][C][C]([C])[C];85.1015:[C][C][C][C]([C])[C];91.0536:[C]1[C]=[C][C][C]([C])[C]1;93.0692:[C]1[C]=[C][C][C]([C])[C]1;95.0159:[C]1[C][C]O[C]1O[C];95.0498:[C]([C]=[C][C]O[C])[C];95.0851:[C]([C]=[C])[C][C]([C])[C];143.0696:C1(=[C])[C][C](O[C])O[C]1O[C];181.0842:[C]1[C]=C2[C]([C](O[C])O[C]2O[C])[C][C]1;195.101:[C]1[C]=C2[C]([C](O[C])O[C]2O[C])[C]([C])[C]1;293.1794:[C]1[C]=C2[C]([C]([O])O[C]2)C3([C])[C][C][C](C([C])([C])[C]13)OC([C])=O;297.2096:[C]1[C]=C2[C]([C](O[C])O[C]2O[C])C3([C])[C][C][C](C([C])([C])[C]13)[O];313.2056:[C]1[C][C](C([C])([C])[C]C1([C])[C]2[C][C](O[C])O[C]2O[C])OC([C])=O 338.20932406 CNP0282037 C19H30O5 69.07:[C5H9]+;71.0496:[C4H7O]+;71.0856:[C5H9+H]+H+;83.0861:[C6H11]+;85.1015:[C6H11+H]+H+;91.0536:[C7H8-H]+;93.0692:[C7H8]+H+;95.0159:[C5H5O2-2H]+;95.0498:[C6H8O-H]+;95.0851:[C7H10]+H+;143.0696:[C7H10O3]+H+;181.0842:[C10H13O3]+;195.101:[C11H16O3-H]+;293.1794:[C17H24O4]+H+;297.2096:[C17H27O4+H]+H+;313.2056:[C17H27O5+H]+H+ UHFFFAOYSA CLUFOGSFUHNCFN 203.77704250550144 69.07_87.4;71.0496_73.1;71.0856_71.4;83.0861_76.7;85.1015_87.4;91.0536_338.9;93.0692_76.7;95.0159_82.1;95.0498_99.9;95.0851_144.5;143.0696_85.6;181.0842_94.5;195.101_71.4;293.1794_80.3;297.2096_87.4;313.2056_285.4 16 101 1479 1479_CNP0282037 0.0048284178232913255 0.4010545636679577 InChI=1S/C19H30O5/c1-14(11-12-20)7-6-8-16(3)19(24-18(5)22)10-9-15(2)13-23-17(4)21/h8-9,11,19-20H,6-7,10,12-13H2,1-5H3 696.0;348.0;896.0;908.0;808.0;796.0;1072.0;1160.0;960.0;1060.0;1160.0;796.0;908.0;796.0;1172.0;696.0;460.0 2 69.07:[C][C][C]=[C][C];71.0496:[C]([C]=[C][C])[O];71.0856:[C][C][C]=[C][C];79.0544:[C]([C])C([C])=[C][C];83.0861:[C]([C])C([C])=[C][C];93.0692:[C]([C][C])C([C])=[C][C];95.0498:[C]([C][C])[C]=[C][C][O];95.0851:[C]([C][C]=[C][C])[C][C];97.1015:[C]([C][C]=[C][C])[C][C];119.0852:[C]([C][C]=[C][C])C([C])=[C][C];181.0842:[C]([C]=C([C])[C][O])[C]([C][C])OC([C])=O;195.101:[C]([C][C]=C([C])[C]OC([C])=O)[C]=[C][C][O];209.0834:[C]([C]=[C][C]OC([C])=O)[C]([C][C])OC([C])=O;223.1001:[C]([C]=[C][C]OC([C])=O)[C](C([C])=[C])OC([C])=O;237.1159:[C]([C])=C([C])[C]([C][C]=[C][C]OC([C])=O)OC([C])=O;293.1794:[C]([C][C]=C([C])[C]([C][C]=C([C])[C]OC([C])=O)OC([C])=O)[C]=[C];297.2096:[C]([C][C]=C([C])[C]([C][C]=C([C])[C][O])OC([C])=O)C([C])=[C][C][O] 338.20932406 CNP0209816 C19H30O5 69.07:[C5H8]+H+;71.0496:[C4H7O]+;71.0856:[C5H8+2H]+H+;79.0544:[C6H9-2H]+;83.0861:[C6H9+H]+H+;93.0692:[C7H10-H]+;95.0498:[C6H9O-2H]+;95.0851:[C7H11]+;97.1015:[C7H11+H]+H+;119.0852:[C9H13-2H]+;181.0842:[C10H15O3-2H]+;195.101:[C11H16O3-H]+;209.0834:[C11H15O4-2H]+;223.1001:[C12H16O4-H]+;237.1159:[C13H18O4-H]+;293.1794:[C17H24O4]+H+;297.2096:[C17H27O4+H]+H+ UHFFFAOYSA PVGRNKPRGLZSSI 197.43848877165183 69.07_87.4;71.0496_73.1;71.0856_71.4;79.0544_107.0;83.0861_76.7;93.0692_76.7;95.0498_99.9;95.0851_144.5;97.1015_137.4;119.0852_94.5;181.0842_94.5;195.101_71.4;209.0834_133.8;223.1001_105.3;237.1159_78.5;293.1794_80.3;297.2096_87.4 17 101 1479 1479_CNP0209816 0.004782004169223283 0.393772567884267 InChI=1S/C19H30O5/c1-17-9-13(21)16-11(12(17)3-4-14(17)22)7-15(23)19(24)8-10(20)5-6-18(16,19)2/h10-13,15-16,20-21,23-24H,3-9H2,1-2H3 1392.0;796.0;1539.0;1392.0;1044.0;1592.0;1539.0;796.0;1439.0;1639.0;1492.0;1244.0;796.0;696.0;1392.0;1044.0 2 69.07:[C]([C])[C]([C])[C];71.0496:[C][C][C]([C])[O];79.0544:[C]1[C][C][C]([C])[C]1;83.0861:[C][C][C][C]([C])[C];85.1015:[C][C][C][C]([C])[C];93.0692:[C]1[C][C]C([C])([C])[C]1;95.0498:[C]1[C][C][C]([C])C1=O;95.0851:[C]1[C][C]C([C])([C])[C]1;97.1015:[C]1[C][C]C([C])([C])[C]1;143.0696:[C]1[C][C]([C]C([C][O])([C]1)[O])[O];181.0842:[C]1[C][C]([C]C2([C]([C][C][C][C]12)[O])[O])[O];195.101:[C]1[C][C]2[C]([C][C][O])[C][C]([C][C]2C1=O)[O];237.1159:[C]12[C][C]([C]([C]([C])[C]1[C]([C]C([C])([C]2)[C]=O)[O])[O])[O];293.1794:[C]1[C][C]2[C]3[C][C](C([C])(C([C])([C])[C]3[C]([C]C2([C])C1=O)[O])[O])[O];297.2096:[C]1[C][C]([C]C2([C]([C][C]3[C]([C])[C]([C])[C][C]([C]3C12[C])[O])[O])[O])[O];313.2056:[C]([C])C([C]([C])[C][C]([C]C1([C])[C][C][C]([C]C1([C]([C])[O])[O])[O])[O])=O 338.20932406 CNP0117828 C19H30O5 69.07:[C5H8]+H+;71.0496:[C4H8O-H]+;79.0544:[C6H8-H]+;83.0861:[C6H10]+H+;85.1015:[C6H10+2H]+H+;93.0692:[C7H10-H]+;95.0498:[C6H8O-H]+;95.0851:[C7H10]+H+;97.1015:[C7H10+2H]+H+;143.0696:[C7H11O3]+;181.0842:[C10H15O3-2H]+;195.101:[C11H15O3]+;237.1159:[C13H18O4-H]+;293.1794:[C17H26O4-H]+;297.2096:[C17H28O4]+H+;313.2056:[C17H28O5]+H+ UHFFFAOYSA GTWIMVZAWGXOJE 193.85357446566783 69.07_87.4;71.0496_73.1;79.0544_107.0;83.0861_76.7;85.1015_87.4;93.0692_76.7;95.0498_99.9;95.0851_144.5;97.1015_137.4;143.0696_85.6;181.0842_94.5;195.101_71.4;237.1159_78.5;293.1794_80.3;297.2096_87.4;313.2056_285.4 16 101 1479 1479_CNP0117828 0.004622519515365904 0.3876915177330032 InChI=1S/C19H30O5/c1-17-6-5-13-11(12(17)3-4-14(17)21)8-16(23)19(24)9-10(20)7-15(22)18(13,19)2/h10-13,15-16,20,22-24H,3-9H2,1-2H3 1392.0;1156.0;1539.0;1392.0;1156.0;1592.0;1244.0;1539.0;796.0;1439.0;1392.0;1492.0;796.0;696.0;796.0;1392.0 2 69.07:[C][C][C][C][C];71.0496:[C]([C][C][O])[C];79.0544:[C]1[C][C][C]([C])[C]1;83.0861:[C][C][C][C]([C])[C];85.1015:[C][C][C][C]([C])[C];93.0692:[C]1[C][C]C([C])([C])[C]1;95.0498:[C]1[C][C][C]([C])C1=O;95.0851:[C]1[C][C]C([C])([C])[C]1;97.1015:[C][C][C][C]([C])[C][C];143.0696:[C]1([C][C]([C]([C])[C]([C]1)[O])[O])[O];181.0842:[C]1[C][C]([C][C][C]([C][O])[O])[C]([C])C1=O;195.101:[C]1[C][C](C2([C])[C][C][C][C](C2([C]1)[O])[O])[O];197.0768:[C]1([C][C]([C]2[C][C][C][C](C2([C]1)[O])[O])[O])[O];293.1794:[C]1[C][C]2[C]3[C][C](C([C][C][O])([C]([C])[C]3[C][C]C2([C])C1=O)[O])[O];297.2096:[C]1[C][C]2[C]([C][C](C3([C][C]([C][C](C23[C])[O])[O])[O])[O])[C]([C])[C]1[C];313.2056:[C]([C])C([C]([C])[C][C][C]C1([C])[C]([C][C]([C]C1([C]([C])[O])[O])[O])[O])=O 338.20932406000003 CNP0394742 C19H30O5 69.07:[C5H8]+H+;71.0496:[C4H5O+H]+H+;79.0544:[C6H8-H]+;83.0861:[C6H10]+H+;85.1015:[C6H10+2H]+H+;93.0692:[C7H10-H]+;95.0498:[C6H8O-H]+;95.0851:[C7H10]+H+;97.1015:[C7H12]+H+;143.0696:[C7H12O3-H]+;181.0842:[C10H14O3-H]+;195.101:[C11H16O3-H]+;197.0768:[C10H15O4-2H]+;293.1794:[C17H26O4-H]+;297.2096:[C17H28O4]+H+;313.2056:[C17H28O5]+H+ UHFFFAOYSA ONHQGXIEYFYVDF 190.859883679483 69.07_87.4;71.0496_73.1;79.0544_107.0;83.0861_76.7;85.1015_87.4;93.0692_76.7;95.0498_99.9;95.0851_144.5;97.1015_137.4;143.0696_85.6;181.0842_94.5;195.101_71.4;197.0768_89.2;293.1794_80.3;297.2096_87.4;313.2056_285.4 16 101 1479 1479_CNP0394742 0.004587125643339667 0.3871968996526739 InChI=1S/C19H30O5/c1-12(21)24-16-9-10-19(4)14(11-20)13(17(22-5)23-6)7-8-15(19)18(16,2)3/h7,11,14-17H,8-10H2,1-6H3 1056.0;1056.0;1156.0;1056.0;796.0;1156.0;1520.0;1492.0;1044.0;720.0;460.0;696.0;1060.0 2 69.07:[C]([C])[C]([C])[C];71.0496:[C]([C])([C])[C][O];71.0856:[C]([C])[C]([C])[C];83.0861:[C][C][C][C]([C])[C];85.1015:[C][C][C][C]([C])[C];95.0159:[C]([C]=O)[C][C]O[C];95.0498:[C]([C]=O)[C]([C])[C][C];143.0696:C(=[C])([C][C]=O)[C](O[C])O[C];181.0842:[C]1[C]=C([C]([C]=O)[C][C]1)[C](O[C])O[C];195.101:[C]1[C]=C([C]([C]=O)[C]([C])[C]1)[C](O[C])O[C];293.1794:[C]1[C]=C([C]([C]=O)C2([C])[C][C][C](C([C])([C])[C]12)OC([C])=O)[C][O];297.2096:[C]1[C]=C([C]([C]=O)C2([C])[C][C][C](C([C])([C])[C]12)[O])[C](O[C])O[C];313.2056:[C]1[C][C](C([C])([C])[C]C1([C])[C]([C]=O)[C][C](O[C])O[C])OC([C])=O 338.20932406 CNP0317111 C19H30O5 69.07:[C5H9]+;71.0496:[C4H7O]+;71.0856:[C5H9+H]+H+;83.0861:[C6H11]+;85.1015:[C6H11+H]+H+;95.0159:[C5H5O2-2H]+;95.0498:[C6H8O-H]+;143.0696:[C7H10O3]+H+;181.0842:[C10H13O3]+;195.101:[C11H16O3-H]+;293.1794:[C17H24O4]+H+;297.2096:[C17H27O4+H]+H+;313.2056:[C17H27O5+H]+H+ UHFFFAOYSA SCBYXSFIWGIHLI 190.6163840284475 69.07_87.4;71.0496_73.1;71.0856_71.4;83.0861_76.7;85.1015_87.4;95.0159_82.1;95.0498_99.9;143.0696_85.6;181.0842_94.5;195.101_71.4;293.1794_80.3;297.2096_87.4;313.2056_285.4 13 101 1479 1479_CNP0317111 0.005043577950515308 0.378468077147954 InChI=1S/C19H30O5/c1-14(2)7-6-8-15(3)11-19(22)12-18(13-24-17(5)21)9-10-23-16(4)20/h7,9,11,19,22H,6,8,10,12-13H2,1-5H3 348.0;696.0;448.0;1160.0;348.0;908.0;796.0;448.0;708.0;1160.0;960.0;1060.0;1072.0;708.0;796.0;460.0;696.0 2 69.07:[C]([C])=C([C])[C];71.0496:[C]([C])=[C][C][O];71.0856:[C]([C])=C([C])[C];79.0544:[C][C][C]C([C])=[C];83.0861:[C]([C][C])=C([C])[C];85.1015:[C]([C][C])=C([C])[C];93.0692:[C]([C][C][C][C])=[C][C];95.0851:[C]([C][C][C][C])=[C][C];97.1015:[C]([C][C][C][C])=[C][C];143.0696:C([C])(=O)O[C]C(=[C])[C][C][O];181.0842:[C]([C])=[C][C]([C]C(=[C])[C]OC([C])=O)[O];195.067:[C]([C]=C([C][C])[C]OC([C])=O)OC([C])=O;195.101:C([C])([C])=[C][C]([C]C(=[C])[C]OC([C])=O)[O];197.0768:[C]([C]=C([C][C])[C]OC([C])=O)OC([C])=O;209.0834:[C]([C]=C([C][C][C])[C]OC([C])=O)OC([C])=O;237.1159:[C]([C]=C([C][C][C]=[C][C])[C]OC([C])=O)OC([C])=O;297.2096:[C]([C][C]C([C])=[C][C]([C]C(=[C][C][O])[C]OC([C])=O)[O])=C([C])[C] 338.20932406000003 CNP0293773 C19H30O5 69.07:[C5H9]+;71.0496:[C4H6O]+H+;71.0856:[C5H9+H]+H+;79.0544:[C6H9-2H]+;83.0861:[C6H11]+;85.1015:[C6H11+H]+H+;93.0692:[C7H11-2H]+;95.0851:[C7H11]+;97.1015:[C7H11+H]+H+;143.0696:[C7H10O3]+H+;181.0842:[C10H14O3-H]+;195.067:[C10H13O4-2H]+;195.101:[C11H16O3-H]+;197.0768:[C10H13O4]+;209.0834:[C11H14O4-H]+;237.1159:[C13H17O4]+;297.2096:[C17H27O4+H]+H+ UHFFFAOYSA SFBRLVAQWINOPI 186.3191993553048 69.07_87.4;71.0496_73.1;71.0856_71.4;79.0544_107.0;83.0861_76.7;85.1015_87.4;93.0692_76.7;95.0851_144.5;97.1015_137.4;143.0696_85.6;181.0842_94.5;195.067_117.7;195.101_71.4;197.0768_89.2;209.0834_133.8;237.1159_78.5;297.2096_87.4 17 101 1479 1479_CNP0293773 0.004698887078817397 0.3775112480196295 InChI=1S/C19H30O5/c1-13(2)15(10-11-19(4,22)12-18(21)23-5)7-6-14(3)16-8-9-17(20)24-16/h10-11,13,15-16,22H,3,6-9,12H2,1-2,4-5H3 796.0;696.0;696.0;1256.0;696.0;696.0;1256.0;1160.0;1068.0;796.0;696.0;1256.0;808.0;708.0;348.0;1508.0 2 69.07:[C]([C])([C])[C][C];71.0496:[C](=[C])[C]([C])[O];71.0856:[C]([C])([C])[C][C];79.0544:[C][C][C]C(=[C])[C];83.0861:[C]=[C][C][C]([C])[C];85.1015:[C]([C])[C][C]([C])[C];93.0692:[C][C]C(=[C])[C][C][C];95.0159:[C]1[C][C]([C])OC1=O;95.0498:[C]([C][C][C]=[C])[C]=O;95.0851:[C]=[C][C]([C])[C]([C])[C];97.1015:[C]=[C][C]([C])[C]([C])[C];143.0696:[C](=[C])C([C])([C]C(=O)O[C])[O];237.1159:[C]([C]C(=[C])[C][O])[C][C]=[C]C([C])([C]C(=O)O[C])[O];293.1794:[C]([C]C(=[C])[C]1[C][C]C(=O)O1)[C]([C]=[C]C([C])([C][C]=O)[O])[C][C];297.2096:[C]([C]C(=[C])[C]([C])[O])[C]([C]=[C]C([C])([C]C(=O)O[C])[O])[C]([C])[C];313.2056:[C]([C][C][C]OC([C])=O)[C]([C]=[C]C([C])([C]C(=O)O[C])[O])[C]([C])[C] 338.20932406000003 CNP0348523 C19H30O5 69.07:[C5H10-H]+;71.0496:[C4H6O]+H+;71.0856:[C5H10]+H+;79.0544:[C6H9-2H]+;83.0861:[C6H10]+H+;85.1015:[C6H12]+H+;93.0692:[C7H11-2H]+;95.0159:[C5H5O2-2H]+;95.0498:[C6H7O]+;95.0851:[C7H12-H]+;97.1015:[C7H12]+H+;143.0696:[C7H11O3]+;237.1159:[C13H19O4-2H]+;293.1794:[C17H23O4+H]+H+;297.2096:[C17H28O4]+H+;313.2056:[C17H26O5+2H]+H+ UHFFFAOYSA FXGAQFNYCJXRIU 185.84815398087665 69.07_87.4;71.0496_73.1;71.0856_71.4;79.0544_107.0;83.0861_76.7;85.1015_87.4;93.0692_76.7;95.0159_82.1;95.0498_99.9;95.0851_144.5;97.1015_137.4;143.0696_85.6;237.1159_78.5;293.1794_80.3;297.2096_87.4;313.2056_285.4 16 101 1479 1479_CNP0348523 0.005159768657382987 0.3753861211404935 InChI=1S/C19H30O5/c1-17(2)13-7-9-18(3,14(13)5-6-16(22)24-17)11-12-19(4,23)10-8-15(20)21/h11-14,23H,5-10H2,1-4H3,(H,20,21) 1056.0;696.0;1156.0;1244.0;1056.0;1592.0;1156.0;1244.0;1244.0;1044.0;1144.0;1244.0;1244.0;1056.0;708.0;348.0;1492.0 2 69.07:[C]([C])[C]([C])[C];71.0496:[C](=[C])[C]([C])[O];71.0856:[C]([C])[C]([C])[C];79.0544:[C]([C])[C]([C])[C]=[C];83.0861:[C][C][C][C]([C])[C];85.1015:[C][C][C][C]([C])[C];93.0692:[C]1[C][C][C]([C])[C]1[C];95.0498:[C](=[C][C][C])[C]([C])[O];95.0851:[C]1[C][C][C]([C])[C]1[C];97.1015:[C]1[C][C][C]([C])[C]1[C];119.0852:[C]1[C][C][C]([C])C1([C])[C]=[C];143.0696:[C]([C]C(=O)[O])C([C])([C]=[C])[O];181.0842:[C]([C])[C][C]=[C]C([C])([C][C]C(=O)[O])[O];195.101:[C]([C]C(=O)[O])C([C])([C]=[C]C([C])([C])[C])[O];293.1794:[C]1[C][C]([C]C([C])([C])OC1=O)[C]([C])[C]=[C]C([C])([C][C][C]=O)[O];297.2096:[C]1[C][C]([C]([C])C1([C])[C]=[C]C([C])([C][C]C(=O)[O])[O])C([C])([C])[O];313.2056:[C]([C][C]C([C])([C])OC([C])=O)[C]([C])[C]=[C]C([C])([C][C]C(=O)[O])[O] 338.20932406 CNP0086568 C19H30O5 69.07:[C5H9]+;71.0496:[C4H6O]+H+;71.0856:[C5H9+H]+H+;79.0544:[C6H9-2H]+;83.0861:[C6H11]+;85.1015:[C6H11+H]+H+;93.0692:[C7H11-2H]+;95.0498:[C6H9O-2H]+;95.0851:[C7H11]+;97.1015:[C7H11+H]+H+;119.0852:[C9H13-2H]+;143.0696:[C7H11O3]+;181.0842:[C10H15O3-2H]+;195.101:[C11H17O3-2H]+;293.1794:[C17H24O4]+H+;297.2096:[C17H28O4]+H+;313.2056:[C17H27O5+H]+H+ UHFFFAOYSA FURKEWFVBMSQGK 184.80195758398932 69.07_87.4;71.0496_73.1;71.0856_71.4;79.0544_107.0;83.0861_76.7;85.1015_87.4;93.0692_76.7;95.0498_99.9;95.0851_144.5;97.1015_137.4;119.0852_94.5;143.0696_85.6;181.0842_94.5;195.101_71.4;293.1794_80.3;297.2096_87.4;313.2056_285.4 17 101 1479 1479_CNP0086568 0.004968403601623119 0.374405857302774 InChI=1S/C22H27NO2/c1-5-13-9-16-12-17-19-15(7-8-23(17,3)4)11-14(6-2)22(25)21(19)20(16)18(24)10-13/h9-11,17H,5-8,12H2,1-4H3,(H-,24,25)/p+1 753.0;1324.0;1224.0;1584.0;2020.0;1877.0;2448.0;1324.0;1977.0;2034.0;1934.0;1256.0;1772.0;808.0;1224.0;1592.0 2 60.0806:[N+]([C])([C])[C];69.07:[C]([C])c([c])[c];71.0496:[C]([C])[c][c][O];79.0544:[C]([C])c([c])[c][c];91.0536:[C]([C])[c][c]c([C])[c];93.0692:[C]([C])[c][c][c][C][C];95.0159:c([c])([c]-[c][c][O])[O];95.0498:[C]([C])c([c])[c][c][O];95.0851:[C]([C])[c][c][c][C][C];119.0852:[C]([C])c1[c]c([C])[c][c][c]1;209.0834:[C]([C])c1[c]c([C][C])c2[C][C]c([c])[c]-c2c1[O];223.1001:[C]([C])c1[c]c2[C][C]c(c([C][C])[c])[c]-c2c([c]1)[O];237.1159:[C]1[C]c([c])c2[C]([C]c3[c][c][c]c(c3-[c]2)[O])[N+]1([C])[C];293.1794:[C]([C])c1[c]c2[C][C][N+]([C])([C])[C]3[C]c4[c][c][c][c]c4-c(c23)c1[O];297.2096:[C]([C])[c][c]c1[C][C]2c3c([C][C][N+]2([C])[C])[c]c([C][C])c(c3-[c]1)[O];313.2056:[C]([C])c1[c][c]c(c([c]1)[O])-c2c([c][c]c([C][C])c2[O])[C][N+]([C])([C])[C] 338.21145555609 CNP0047463 C22H28NO2+ 60.0806:[C3H8N+H]+H+;69.07:[C5H7+H]+H+;71.0496:[C4H6O]+H+;79.0544:[C6H6]+H+;91.0536:[C7H8-H]+;93.0692:[C7H9]+;95.0159:[C5H3O2]+;95.0498:[C6H8O-H]+;95.0851:[C7H9+H]+H+;119.0852:[C9H8+2H]+H+;209.0834:[C15H15O-2H]+;223.1001:[C16H16O-H]+;237.1159:[C16H17NO-2H]+;293.1794:[C20H21NO+H]+H+;297.2096:[C20H26NO]+H+;313.2056:[C20H24NO2+2H]+H+ UHFFFAOYSA LAVJPAQIYBTNQR 184.31937534144677 60.0806_249.8;69.07_87.4;71.0496_73.1;79.0544_107.0;91.0536_338.9;93.0692_76.7;95.0159_82.1;95.0498_99.9;95.0851_144.5;119.0852_94.5;209.0834_133.8;223.1001_105.3;237.1159_78.5;293.1794_80.3;297.2096_87.4;313.2056_285.4 16 101 1479 1479_CNP0047463 0.0044162558958341395 0.3659865793793841 InChI=1S/C20H26N4O/c1-14(25)21-12-17-10-16-8-9-24(17)13-18(16)20-11-19(22-23(20)2)15-6-4-3-5-7-15/h3-7,11,16-18H,8-10,12-13H2,1-2H3,(H,21,25) 1773.0;1058.0;448.0;1058.0;1325.0;1144.0;713.0;1326.0;1224.0;653.0 2 71.0496:[c]([c])nn[C];79.0544:[c]1[c][c][c][c][c]1;91.0536:[c]1[c][c][c]c([c]1)-[c];95.0498:[c]1[c]c([C])n([C])n1;143.0696:[c]1[c][c][c]c([c]1)-c2[c][c]nn2;223.1001:[c]1[c][c][c]c([c]1)-c2[c]c([C]3[C][N][C][C][C]3)nn2;237.1159:[c]1[c][c][c]c([c]1)-c2[c]c([C]3[C][N][C][C][C]3[C])nn2;293.1794:[c]1[c][c][c]c([c]1)-c2[c]c([C]3[C]N4[C][C][C]3[C][C]4[C][N])n([C])n2;297.2096:[c]1[c][c][c]c([c]1)-[c][c][c][C]2[C]N3[C][C][C]2[C][C]3[C]N=C([C])[O];313.2056:[c]([c])c([c])-c1[c]c([C]2[C]N3[C][C][C]2[C][C]3[C]N=C([C])[O])n([C])n1 338.210661452 CNP0057740 C20H26N4O 71.0496:[C3H4N2+2H]+H+;79.0544:[C6H5+H]+H+;91.0536:[C7H5+H]+H+;95.0498:[C5H5N2+H]+H+;143.0696:[C9H6N2]+H+;223.1001:[C14H14N3-H]+;237.1159:[C15H16N3-H]+;293.1794:[C18H22N4-H]+;297.2096:[C19H23N2O+H]+H+;313.2056:[C18H24N4O]+H+ UHFFFAOYSA PPILZYJPTPVERH 180.1745789463136 71.0496_73.1;79.0544_107.0;91.0536_338.9;95.0498_99.9;143.0696_85.6;223.1001_105.3;237.1159_78.5;293.1794_80.3;297.2096_87.4;313.2056_285.4 10 101 1479 1479_CNP0057740 0.004403908509928587 0.3640157574565127 InChI=1S/C19H30O5/c1-18(9-20)16-6-2-12-8-13(19(24,10-21)11-22)3-4-14(12)15(16)5-7-17(18)23/h2,9,13-17,21-24H,3-8,10-11H2,1H3 1392.0;1044.0;1592.0;1392.0;1392.0;1492.0;1244.0;1044.0;1156.0;1144.0;1592.0;1492.0;796.0;896.0;1060.0;1392.0 2 69.07:[C][C][C][C][C];71.0496:[C]([C])([C][C])[O];71.0856:[C][C][C][C][C];79.0544:[C]1[C]=[C][C][C][C]1;83.0861:[C]([C])[C][C][C][C];91.0536:[C]1[C][C][C]C(=[C])[C]1;93.0692:[C]1[C][C][C]C(=[C])[C]1;95.0498:[C]([C])[C][C]([C])[C]=O;95.0851:[C]1[C][C][C]C(=[C])[C]1;97.1015:[C]([C])[C]C(=[C][C])[C];119.0852:[C]1[C]=[C][C]([C])[C]([C][C])[C]1;143.0696:[C](=[C])[C][C]C([C][O])([C][O])[O];195.101:[C]1[C]=C([C][C]C([C][O])([C][O])[O])[C][C][C]1;293.1794:[C]1[C][C]([C]C2=[C][C][C]([C]([C])[C]12)[C]([C])[C]=O)C([C][O])([C][O])[O];297.2096:[C]1[C][C]([C]C2=[C][C][C]3[C]([C][C][C]([C]3)[O])[C]12)C([C][O])([C][O])[O];313.2056:[C]1[C][C]([C][C][C]1[C]2[C][C][C](C([C])([C]=O)[C]2)[O])C([C][O])([C][O])[O] 338.2093240599999 CNP0321483 C19H30O5 69.07:[C5H8]+H+;71.0496:[C4H7O]+;71.0856:[C5H8+2H]+H+;79.0544:[C6H6]+H+;83.0861:[C6H10]+H+;91.0536:[C7H9-2H]+;93.0692:[C7H9]+;95.0498:[C6H8O-H]+;95.0851:[C7H9+H]+H+;97.1015:[C7H10+2H]+H+;119.0852:[C9H12-H]+;143.0696:[C7H11O3]+;195.101:[C11H16O3-H]+;293.1794:[C17H26O4-H]+;297.2096:[C17H26O4+2H]+H+;313.2056:[C17H27O5+H]+H+ UHFFFAOYSA LBIMNJHMFABCIU 179.20434662048993 69.07_87.4;71.0496_73.1;71.0856_71.4;79.0544_107.0;83.0861_76.7;91.0536_338.9;93.0692_76.7;95.0498_99.9;95.0851_144.5;97.1015_137.4;119.0852_94.5;143.0696_85.6;195.101_71.4;293.1794_80.3;297.2096_87.4;313.2056_285.4 16 101 1479 1479_CNP0321483 0.005338280816329161 0.3602302024252308 InChI=1S/C19H30O5/c1-6-15(10-9-14(4)20)12-19(8-3)13-16(7-2)17(23-24-19)11-18(21)22-5/h9-10,12,16-17H,6-8,11,13H2,1-5H3 1056.0;448.0;1156.0;796.0;896.0;808.0;1160.0;1156.0;1256.0;696.0;1056.0;1056.0;1256.0;1244.0;908.0;808.0;448.0;594.0 2 69.07:[C]([C])[C]([C])[C];71.0496:[C]=[C]C([C])=O;71.0856:[C]([C])[C]([C])[C];79.0544:[C]([C])C([C]=[C])=[C];83.0861:[C]([C])C([C]=[C])=[C];85.1015:[C]([C])[C]([C])[C][C];93.0692:[C]([C])[C]=[C][C][C][C];95.0498:[C](=[C]C([C])=O)[C]=[C];95.0851:[C]([C])[C]=[C][C][C][C];97.1015:[C]([C])[C][C][C][C][C];119.0852:[C]([C])C([C]=[C])=[C][C][C][C];143.0696:[C]([C])[C][C]([C]C(=O)O[C])[O];181.0842:[C]([C])[C]1[C][C]([C][C])OO[C]1[C][C]=O;195.101:[C]([C])C([C]=[C]C([C])=O)=[C][C]([C][C])O[O];197.0768:[C]([C])C1([C])[C][C][C]([C]C(=O)O[C])OO1;237.1159:[C]([C])C([C]=[C])=[C][C]([C][C])OO[C][C]C(=O)O[C];293.1794:[C]([C])[C]1[C]C([C][C])([C]=C([C])[C]=[C]C([C])=O)OO[C]1[C][C]=O;297.2096:[C]([C])C([C]=[C])=[C]C1([C][C])[C][C]([C][C])[C]([C]C(=O)O[C])OO1 338.20932406000003 CNP0428089 C19H30O5 69.07:[C5H9]+;71.0496:[C4H5O+H]+H+;71.0856:[C5H9+H]+H+;79.0544:[C6H8-H]+;83.0861:[C6H8+2H]+H+;85.1015:[C6H11+H]+H+;93.0692:[C7H11-2H]+;95.0498:[C6H6O]+H+;95.0851:[C7H11]+;97.1015:[C7H13]+;119.0852:[C9H13-2H]+;143.0696:[C7H12O3-H]+;181.0842:[C10H15O3-2H]+;195.101:[C11H16O3-H]+;197.0768:[C10H15O4-2H]+;237.1159:[C13H19O4-2H]+;293.1794:[C17H23O4+H]+H+;297.2096:[C17H27O4+H]+H+ UHFFFAOYSA CTKYMISRICLVAY 177.34072423030307 69.07_87.4;71.0496_73.1;71.0856_71.4;79.0544_107.0;83.0861_76.7;85.1015_87.4;93.0692_76.7;95.0498_99.9;95.0851_144.5;97.1015_137.4;119.0852_94.5;143.0696_85.6;181.0842_94.5;195.101_71.4;197.0768_89.2;237.1159_78.5;293.1794_80.3;297.2096_87.4 18 101 1479 1479_CNP0428089 0.004895546707994177 0.3352877793048135 InChI=1S/C19H30O5/c1-14(11-12-23-17(4)21)7-6-8-16(3)19(24-18(5)22)10-9-15(2)13-20/h8-9,11,19-20H,6-7,10,12-13H2,1-5H3 696.0;348.0;896.0;1160.0;708.0;796.0;908.0;1160.0;1291.0;960.0;1060.0;796.0;796.0;696.0;460.0;696.0 2 69.07:[C]([C])C([C])=[C];71.0496:C([C])(=[C])[C][O];71.0856:[C]([C])C([C])=[C];79.0544:[C]([C][C])C([C])=[C];83.0861:[C]([C])C([C])=[C][C];85.1015:[C]([C])C([C])=[C][C];93.0692:[C]([C][C]=[C][C])[C][C];95.0498:[C]([C]=[C][C])O[C][C];95.0851:[C]([C][C]=[C][C])[C][C];97.1015:[C]([C][C]=[C][C])[C][C];143.0696:[C]([C]=[C][C][O])[C]OC([C])=O;181.0842:[C]([C]=[C][C][O])[C](C([C])=[C])OC([C])=O;195.101:[C]([C])=C([C])[C]([C][C]=[C][C][O])OC([C])=O;237.1159:[C]([C][C]=C([C])[C]OC([C])=O)[C]=[C][C]OC([C])=O;293.1794:[C]([C][C]=[C][C]([C][C]=[C][C])OC([C])=O)C([C])=[C][C]OC([C])=O;297.2096:[C]([C][C]=C([C])[C]([C][C]=C([C])[C][O])OC([C])=O)C([C])=[C][C][O] 338.20932406 CNP0274755 C19H30O5 69.07:[C5H8]+H+;71.0496:[C4H7O]+;71.0856:[C5H8+2H]+H+;79.0544:[C6H9-2H]+;83.0861:[C6H10]+H+;85.1015:[C6H10+2H]+H+;93.0692:[C7H11-2H]+;95.0498:[C6H9O-2H]+;95.0851:[C7H11]+;97.1015:[C7H11+H]+H+;143.0696:[C7H10O3]+H+;181.0842:[C10H14O3-H]+;195.101:[C11H16O3-H]+;237.1159:[C13H18O4-H]+;293.1794:[C17H24O4]+H+;297.2096:[C17H27O4+H]+H+ UHFFFAOYSA JGEWUIBXRZWCKD 165.06161117855515 69.07_87.4;71.0496_73.1;71.0856_71.4;79.0544_107.0;83.0861_76.7;85.1015_87.4;93.0692_76.7;95.0498_99.9;95.0851_144.5;97.1015_137.4;143.0696_85.6;181.0842_94.5;195.101_71.4;237.1159_78.5;293.1794_80.3;297.2096_87.4 16 101 1479 1479_CNP0274755 0.004552899385776735 0.3233324912422068 InChI=1S/C19H30O5/c1-16(2)11-6-8-19-12(18(11,4)9-10(20)13(16)21)5-7-17(3,14(19)22)15(23)24-19/h10-14,20-22H,5-9H2,1-4H3 1392.0;796.0;1492.0;1392.0;1392.0;1492.0;796.0;1504.0;796.0;1156.0;1144.0;1404.0 2 69.07:[C]([C])[C]([C])[C];71.0496:[C]([C])([C])[C][O];71.0856:[C]([C])[C]([C])[C];83.0861:[C][C][C][C]([C])[C];85.1015:[C][C][C][C]([C])[C];95.0498:[C]([C][C])[C]([C])[C]=O;143.0696:C1([C])([C])[C]([C]([C])OC1=O)[O];181.0842:[C]1[C][C]C2([C][C])[C](C1([C])C(=O)O2)[O];195.101:[C]([C])([C][C])C1([C])[C](C([C])([C])C(=O)O1)[O];293.1794:[C]1[C][C]2[C]([C])[C]([C][C]C23[C](C1([C])C(=O)O3)[O])C([C])([C])[C][O];297.2096:[C]1[C][C]2C3([C])[C][C]([C]([C]([C])[C]3[C][C]C2([C]([C]1[C])[O])[O])[O])[O];313.2056:[C]([C][C]C1([C])[C][C]([C](C([C])([C])[C]1[C])[O])[O])C([C])([C][O])C(=O)[O] 338.20932406 CNP0378645 C19H30O5 69.07:[C5H9]+;71.0496:[C4H8O-H]+;71.0856:[C5H9+H]+H+;83.0861:[C6H11]+;85.1015:[C6H11+H]+H+;95.0498:[C6H8O-H]+;143.0696:[C7H9O3+H]+H+;181.0842:[C10H14O3-H]+;195.101:[C11H15O3]+;293.1794:[C17H26O4-H]+;297.2096:[C17H27O4+H]+H+;313.2056:[C17H28O5]+H+ UHFFFAOYSA IBFNGDCMVFFJMH 159.17604292489204 69.07_87.4;71.0496_73.1;71.0856_71.4;83.0861_76.7;85.1015_87.4;95.0498_99.9;143.0696_85.6;181.0842_94.5;195.101_71.4;293.1794_80.3;297.2096_87.4;313.2056_285.4 12 101 1479 1479_CNP0378645 0.004448057032902383 0.3145252455367325 InChI=1S/C19H30O5/c1-16-8-5-9-17(2,14(20)21)12(16)6-10-18(3)13(16)7-11-19(4,24-18)15(22)23/h12-13H,5-11H2,1-4H3,(H,20,21)(H,22,23) 1044.0;1056.0;1244.0;1392.0;1592.0;1592.0;1156.0;1492.0;1392.0;1592.0;1056.0;1504.0;1492.0;1144.0 2 69.07:[C][C][C][C][C];71.0496:[C]([C])[C]([C])[O];71.0856:[C][C][C][C][C];83.0861:[C][C][C][C]([C])[C];85.1015:[C]([C][C])[C]([C])[C];95.0498:[C][C][C][C]([C])[C]=O;95.0851:[C]([C])[C]([C])[C][C][C];97.1015:[C]([C])[C]([C])[C][C][C];143.0696:[C]1[C][C][C]OC1([C])C(=O)[O];181.0842:[C]1[C][C]([C][C])[C]([C])OC1([C])C(=O)[O];195.101:[C]1[C][C]([C]([C])[C])[C]([C])OC1([C])C(=O)[O];293.1794:[C]1[C][C](C([C])([C])[C]2[C][C]C([C])(C(=O)[O])OC12[C])[C]([C])[C]=O;297.2096:[C]([C])C([C])([C]([C][C])C([C])([C])[C][C][C][C]([C])C(=O)[O])C(=O)[O];313.2056:[C]([C])C([C])([C]([C][C][C]([C])OC([C])([C])C(=O)[O])[C]([C])[C])C(=O)[O] 338.20932406 CNP0237814 C19H30O5 69.07:[C5H8]+H+;71.0496:[C4H6O]+H+;71.0856:[C5H8+2H]+H+;83.0861:[C6H10]+H+;85.1015:[C6H10+2H]+H+;95.0498:[C6H8O-H]+;95.0851:[C7H12-H]+;97.1015:[C7H12]+H+;143.0696:[C7H9O3+H]+H+;181.0842:[C10H15O3-2H]+;195.101:[C11H17O3-2H]+;293.1794:[C17H24O4]+H+;297.2096:[C17H27O4+H]+H+;313.2056:[C17H27O5+H]+H+ UHFFFAOYSA AFCHCPCDNUGZTB 154.84025064160278 69.07_87.4;71.0496_73.1;71.0856_71.4;83.0861_76.7;85.1015_87.4;95.0498_99.9;95.0851_144.5;97.1015_137.4;143.0696_85.6;181.0842_94.5;195.101_71.4;293.1794_80.3;297.2096_87.4;313.2056_285.4 14 101 1479 1479_CNP0237814 0.0043680750553290685 0.305356419044927 InChI=1S/C20H26N4O/c1-15(2)24-13-16(18-7-3-4-8-19(18)24)6-5-9-20(25)22-11-10-17-12-21-14-23-17/h3-4,7-8,12-15H,5-6,9-11H2,1-2H3,(H,21,23)(H,22,25) 1673.0;961.0;1773.0;2652.0;1773.0;305.0;1585.0;1226.0;1224.0;653.0 2 69.07:[C]([C][C])[c][c];71.0496:[C][C][C][C][O];91.0536:[c]1[c][c]c([c])[c][c]1;95.0498:[C][C]c1[c]n[c]n1;119.0852:[c]1[c][c]c([c][C][C])[c][c]1;143.0696:[c]1[c][c]c2c([C][C])[c]nc2[c]1;237.1159:[c]1[c][c]c(c([C][C][C]C(=N[C][C][c][c])[O])[c])[c][c]1;293.1794:[c]1[c][c]c2c([C][C][C][C]=N[C][C][c]n[c])[c]n([C]([C])[C])c2[c]1;297.2096:[c]1[c][c]c2c([C][C][C]C(=N[C][C][c][c])[O])[c]n([C]([C])[C])c2[c]1;313.2056:[C]([C][C]C(=N[C][C]c1[c]n[c]n1)[O])c2[c]n([C]([C])[C])c([c][c])[c]2 338.210661452 CNP0399971 C20H26N4O 69.07:[C5H7+H]+H+;71.0496:[C4H7O]+;91.0536:[C7H4+2H]+H+;95.0498:[C5H7N2]+;119.0852:[C9H8+2H]+H+;143.0696:[C10H9N]+;237.1159:[C16H17NO-2H]+;293.1794:[C19H23N3]+;297.2096:[C19H24N2O]+H+;313.2056:[C18H24N4O]+H+ UHFFFAOYSA HDCFBYPAHWDOON 150.32645274389242 69.07_87.4;71.0496_73.1;91.0536_338.9;95.0498_99.9;119.0852_94.5;143.0696_85.6;237.1159_78.5;293.1794_80.3;297.2096_87.4;313.2056_285.4 10 101 1479 1479_CNP0399971 0.0041980969613713065 0.2260546968084154 InChI=1S/C19H30O5/c1-14(11-12-23-17(4)20)7-6-8-16(3)19(22)10-9-15(2)13-24-18(5)21/h8-9,11,19,22H,6-7,10,12-13H2,1-5H3 696.0;696.0;896.0;1160.0;708.0;796.0;908.0;1160.0;1160.0;960.0;1060.0;796.0;460.0;696.0 2 69.07:[C]([C])C([C])=[C];71.0496:C([C])(=[C])[C][O];71.0856:[C]([C])C([C])=[C];79.0544:[C]([C][C])C([C])=[C];83.0861:[C]([C])C([C])=[C][C];85.1015:[C]([C])C([C])=[C][C];93.0692:[C]([C][C]=[C][C])[C][C];95.0498:[C]([C])[C](C([C])=[C])[O];95.0851:[C]([C][C]=[C][C])[C][C];97.1015:[C]([C][C]=[C][C])[C][C];143.0696:[C]([C]=[C][C]OC([C])=O)[C][O];181.0842:[C]([C]=[C][C]OC([C])=O)[C](C([C])=[C])[O];195.101:[C]([C])=C([C])[C]([C][C]=[C][C]OC([C])=O)[O];297.2096:[C]([C][C]=C([C])[C]([C][C]=C([C])[C]OC([C])=O)[O])C([C])=[C][C][O] 338.20932406 CNP0299499 C19H30O5 69.07:[C5H8]+H+;71.0496:[C4H6O]+H+;71.0856:[C5H8+2H]+H+;79.0544:[C6H9-2H]+;83.0861:[C6H10]+H+;85.1015:[C6H10+2H]+H+;93.0692:[C7H11-2H]+;95.0498:[C6H9O-2H]+;95.0851:[C7H11]+;97.1015:[C7H11+H]+H+;143.0696:[C7H10O3]+H+;181.0842:[C10H14O3-H]+;195.101:[C11H16O3-H]+;297.2096:[C17H27O4+H]+H+ UHFFFAOYSA MKBFOZIRSDHHCO 111.2863479457605 69.07_87.4;71.0496_73.1;71.0856_71.4;79.0544_107.0;83.0861_76.7;85.1015_87.4;93.0692_76.7;95.0498_99.9;95.0851_144.5;97.1015_137.4;143.0696_85.6;181.0842_94.5;195.101_71.4;297.2096_87.4 14 101 1479 1479_CNP0299499 0.0041827941312216725 1.0 InChI=1S/C25H36O8/c1-24-9-7-13(32-23-20(29)18(27)19(28)21(33-23)22(30)31)11-12(24)3-4-14-15-5-6-17(26)25(15,2)10-8-16(14)24/h3,13-16,18-21,23,27-29H,4-11H2,1-2H3,(H,30,31) 1156.0;1392.0;1392.0;1056.0;696.0;796.0;1404.0;1303.0;1156.0;1520.0;1392.0;460.0;1044.0 2 57.0693:[C][C][C][C];83.084:[C][C][C][C]([C])[C];135.115:[C]1[C]=[C]C([C])([C])[C]([C][C])[C]1;215.1821:[C]1[C]=C2[C][C][C][C]C2([C])[C]3[C][C][C]([C])[C][C]13;244.1826:[C]1[C]=C([C])C([C])([C])[C]2[C][C]C3([C])[C]([C][C]C3=O)[C]12;247.0921:[C][C][C]([C])O[C]1[C]([C]([C]([C](C(=O)[O])O1)[O])[O])[O];253.1409:[C]1[C]=C2[C][C]([C][C]C2([C])[C][C]1)O[C]([C]([C][O])[O])[O];253.2001:[C]1[C]=C2[C][C][C][C]C2([C])[C]3[C][C]C4([C])[C]([C][C][C]4)[C]13;261.1898:[C]1[C]=C([C][C][O])[C]([C])[C]2[C][C]C3([C])[C]([C][C]C3=O)[C]12;263.2057:[C]1[C][C]2[C][C]([C][C]C2([C])C1=O)C3([C])[C][C][C]([C][C]3)[O];265.1407:[C]1[C]=C2[C][C]([C][C]C2([C])[C]([C])[C]1)O[C]O[C]C(=O)[O];289.223:[C]1[C]=C2[C][C]([C][C]C2([C])[C]3[C][C]C4([C])[C]([C][C]C4=O)[C]13)[O];309.1694:[C]1[C]=C2[C][C]([C][C]C2([C])[C]([C])[C]1)O[C]3[C]([C]([C]([C]O3)[O])[O])[O] 464.241018112 CNP0422480 C25H36O8 57.0693:[C4H7+H]+H+;83.084:[C6H10]+H+;135.115:[C10H14]+H+;215.1821:[C16H23]+;244.1826:[C17H24O]+;247.0921:[C10H16O7-H]+;253.1409:[C14H20O4]+H+;253.2001:[C19H27-2H]+;261.1898:[C17H23O2+H]+H+;263.2057:[C17H24O2+2H]+H+;265.1407:[C15H20O4]+H+;289.223:[C19H27O2+H]+H+;309.1694:[C17H24O5]+H+ UHFFFAOYSA GLONBVCUAVPJFV 68.24846591690536 57.0693_26.8;83.084_18.6;135.115_19.5;215.1821_22.3;244.1826_23.2;247.0921_19.5;253.1409_23.6;253.2001_23.2;261.1898_24.5;263.2057_25.0;265.1407_38.6;289.223_45.4;309.1694_18.6 13 27 1952 1952_CNP0422480 1.0 0.7999364928921647 InChI=1S/C25H36O8/c1-24-9-7-13(26)11-12(24)3-4-14-15-5-6-17(25(15,2)10-8-16(14)24)32-23-20(29)18(27)19(28)21(33-23)22(30)31/h11,14-21,23,27-29H,3-10H2,1-2H3,(H,30,31) 460.0;1492.0;1156.0;1144.0;1056.0;1056.0;696.0;1392.0;1303.0;1156.0;1768.0 2 57.0693:[C]([C])[C][C];83.084:[C]1[C][C][C]([C])[C]1;135.115:[C]1[C][C]2[C][C][C][C]C2([C])[C]1;215.1821:[C]1[C]C(=[C])[C]([C])[C]2[C][C]C3([C])[C]([C][C][C]3)[C]12;244.1826:[C]1[C]C2=[C]C([C][C]C2([C])[C]3[C][C][C]([C])[C]([C])[C]13)=O;247.0921:[C]([C])([C][C])O[C]1[C]([C]([C]([C](C(=O)[O])O1)[O])[O])[O];253.2001:[C]1[C]C2=[C][C][C][C]C2([C])[C]3[C][C]C4([C])[C]([C][C][C]4)[C]13;261.1898:[C]1[C][C]2[C][C]([C][C]C2([C])[C]1[O])C3([C])[C][C]C([C]=[C]3)=O;263.2057:[C]1[C][C]C([C])([C])[C]2[C][C]C3([C])[C]([C][C][C]3O[C][O])[C]12;289.223:[C]1[C]C2=[C]C([C][C]C2([C])[C]3[C][C]C4([C])[C]([C][C][C]4[O])[C]13)=O;309.1694:[C]([C])[C]1[C]2[C][C][C](C2([C])[C][C][C]1)O[C]3[C]([C]([C]([C]O3)[O])[O])[O] 464.241018112 CNP0222503 C25H36O8 57.0693:[C4H7+H]+H+;83.084:[C6H9+H]+H+;135.115:[C10H15]+;215.1821:[C16H23]+;244.1826:[C17H24O]+;247.0921:[C10H15O7]+;253.2001:[C19H27-2H]+;261.1898:[C17H23O2+H]+H+;263.2057:[C17H25O2+H]+H+;289.223:[C19H27O2+H]+H+;309.1694:[C17H26O5-H]+ UHFFFAOYSA NIKZPECGCSUSBV 54.59443847083971 57.0693_26.8;83.084_18.6;135.115_19.5;215.1821_22.3;244.1826_23.2;247.0921_19.5;253.2001_23.2;261.1898_24.5;263.2057_25.0;289.223_45.4;309.1694_18.6 11 27 1952 1952_CNP0222503 0.0034997555693846005 0.7851594241032129 InChI=1S/C25H36O8/c1-14-7-10-25(23(30)33-22-21(29)20(28)17(26)13-32-22)15(2)5-4-6-18(25)24(14,3)9-8-16-11-19(27)31-12-16/h5,11,14,17-18,20-22,26,28-29H,4,6-10,12-13H2,1-3H3 448.0;696.0;1044.0;1056.0;1256.0;1492.0;1408.0;1320.0;1056.0;1156.0;1156.0 2 57.0693:[C][C][C][C];83.084:[C]([C])([C])[C]([C])[C];95.0189:[C][C][C]=[C]C(=O)[O];135.115:[C]([C][C]=[C])[C]([C])[C]([C])[C][C];215.1821:[C]=1[C][C][C]2C([C])([C][C][C])[C]([C])[C][C][C]2C1[C];244.1826:[C]=1[C][C][C]2C([C])([C][C][C])[C]([C])[C][C]C2(C1[C])[C]=O;261.1898:[C]=1[C][C][C]2C([C])([C][C])[C]([C])[C][C]C2(C1[C])C(=O)O[C];263.2057:[C]=1[C][C][C]2C([C])([C][C])[C]([C])[C][C]C2(C1[C])C(=O)O[C];265.1407:[C]([C]C1=[C]C(=O)O[C]1)C2([C])[C]([C])[C][C][C]([C]2)C(=O)[O];289.223:[C]=1[C][C][C]2C([C])([C][C]C3=[C]C(=O)O[C]3)[C]([C])[C][C][C]2C1[C];309.1694:[C]=1[C][C][C]2[C]([C])[C]([C])[C][C]C2(C1[C])C(=O)O[C]([C]([C][O])[O])[O] 464.2410181119999 CNP0141944 C25H36O8 57.0693:[C4H8]+H+;83.084:[C6H11]+;95.0189:[C5H5O2-2H]+;135.115:[C10H16-H]+;215.1821:[C16H24-H]+;244.1826:[C17H24O]+;261.1898:[C17H25O2]+;263.2057:[C17H25O2+H]+H+;265.1407:[C15H19O4+H]+H+;289.223:[C19H27O2+H]+H+;309.1694:[C17H25O5]+ UHFFFAOYSA HXIWGPICAFPUEN 53.58592619524517 57.0693_26.8;83.084_18.6;95.0189_22.3;135.115_19.5;215.1821_22.3;244.1826_23.2;261.1898_24.5;263.2057_25.0;265.1407_38.6;289.223_45.4;309.1694_18.6 11 27 1952 1952_CNP0141944 0.003989729047542874 0.7848311575188848 InChI=1S/C25H36O8/c1-18-12-9-7-5-3-2-4-6-8-10-13-19(26)16-21(28)24(25(31)32)22(29)17-20(27)14-11-15-23(30)33-18/h2-10,13,18-22,24,26-29H,11-12,14-17H2,1H3,(H,31,32) 1072.0;1639.0;1072.0;1044.0;1244.0;1072.0;1539.0;808.0;796.0;1256.0;1639.0;1044.0 2 57.0693:[C]([C])[C][C];83.084:[C]([C])=[C][C][C][C];95.0189:[C](=[C])[C][C]O[C]=O;135.115:[C]([C]=[C][C])=[C][C]=[C][C][C][C];244.1826:[C]([C]=[C][C]=[C][C]=[C])=[C][C]=[C][C][C]([C])O[C][C][C][C];247.0921:[C]([C][C]C(=O)[O])[C]([C][C]([C]([C][O])C(=O)[O])[O])[O];253.1409:[C](=[C])[C]=[C][C][C]([C])OC([C][C][C][C]([C][C][O])[O])=O;261.1898:[C]([C]=[C][C]=[C])=[C][C]=[C][C][C]([C])OC([C][C][C][C][C])=O;263.2057:[C]([C]=[C][C]=[C])=[C][C]=[C][C][C]([C])O[C][C][C][C][C]([C])[O];265.1407:[C](=[C])[C]=[C][C][C]([C])OC([C][C][C][C]([C][C]([C])[O])[O])=O;289.223:[C]([C]=[C][C]=[C][C]=[C])=[C][C]=[C][C][C]([C])O[C][C][C][C][C]([C])[O];309.1694:[C](=[C])[C]=[C][C][C]([C])OC([C][C][C][C]([C][C]([C][C]([C])[O])[O])[O])=O 464.2410181119999 CNP0251294 C25H36O8 57.0693:[C4H7+H]+H+;83.084:[C6H9+H]+H+;95.0189:[C5H5O2-2H]+;135.115:[C10H13+H]+H+;244.1826:[C17H22O+H]+H+;247.0921:[C10H16O7-H]+;253.1409:[C14H22O4-H]+;261.1898:[C17H22O2+2H]+H+;263.2057:[C17H24O2+2H]+H+;265.1407:[C15H21O4]+;289.223:[C19H26O2+2H]+H+;309.1694:[C17H25O5]+ UHFFFAOYSA IHDJQXUNCVBVSK 53.56352250445299 57.0693_26.8;83.084_18.6;95.0189_22.3;135.115_19.5;244.1826_23.2;247.0921_19.5;253.1409_23.6;261.1898_24.5;263.2057_25.0;265.1407_38.6;289.223_45.4;309.1694_18.6 12 27 1952 1952_CNP0251294 0.003600964241619856 0.7173325888528767 InChI=1S/C25H36O8/c1-13(27)33-20-9-14-3-4-18-17(24(14,12-26)10-19(20)28)5-7-23(2)16(6-8-25(18,23)31)15-11-32-22(30)21(15)29/h14,16-20,26,28-29,31H,3-12H2,1-2H3 1492.0;1668.0;1044.0;1056.0;1244.0;796.0;1244.0;1044.0;696.0 2 57.0693:[C]([C])[C][C];95.0189:C=1([C]OC([C]1)=O)[C];247.0921:[C]1[C][C][C]([C])C2([C][C][C](C=3[C]OC(C3[O])=O)[C]12)[O];253.1409:[C]1[C][C]2[C][C]([C]([C]C2([C][O])[C]([C])[C]1)[O])OC([C])=O;261.1898:[C]1[C][C]([C])C([C])([C][O])[C]2[C][C]C3([C])[C][C][C]C3([C]12)[O];263.2057:[C]1[C][C]([C])C([C])([C][O])[C]2[C][C]C3([C])[C][C][C]C3([C]12)[O];265.1407:[C]1[C][C][C]([C])C2([C][C][C](C=3[C]OC(C3[O])=O)C12[C])[O];289.223:[C]1[C][C]([C])C([C])([C][O])[C]2[C][C]C3([C])[C]([C][C]C3([C]12)[O])[C][C];309.1694:[C]1[C][C]2[C][C]([C]([C]C2([C][O])[C]3[C][C][C]([C])[C]([C]13)[O])[O])O[C]=O 464.241018112 CNP0320000 C25H36O8 57.0693:[C4H7+H]+H+;95.0189:[C5H2O2]+H+;247.0921:[C14H17O4-2H]+;253.1409:[C14H22O4-H]+;261.1898:[C17H27O2-2H]+;263.2057:[C17H27O2]+;265.1407:[C15H20O4]+H+;289.223:[C19H29O2]+;309.1694:[C17H25O5]+ UHFFFAOYSA HXJMBMYSFCHTLQ 48.95684874141104 57.0693_26.8;95.0189_22.3;247.0921_19.5;253.1409_23.6;261.1898_24.5;263.2057_25.0;265.1407_38.6;289.223_45.4;309.1694_18.6 9 27 1952 1952_CNP0320000 0.0033350947043021273 0.6543464801005469 InChI=1S/C23H36N4O4S/c1-5-26(6-2)21(28)12-9-18-15-24-23(29)22-20(25(18)3)13-14-27(22)16-17-7-10-19(11-8-17)32(4,30)31/h7-8,10-11,18,20,22H,5-6,9,12-16H2,1-4H3,(H,24,29) 1058.0;2020.0;1101.0;1001.0;1125.0;1125.0;1375.0;1220.0;1170.0;970.0 2 57.0693:[C][C][C][C];83.084:[C]1[C][C][C]N1[C];135.115:[c]1[c]c([c][c][c]1)[C][N][C][C];194.0237:[c]1[c]c([c][c]c1[S](=O)=O)[C][N][C][C];253.1409:[c]1[c]c([c][c]c1S([C])=O)[C]N2[C][C][C]([C]2)[N][C];253.2001:[C]([C])N([C][C])C([C][C][C][C]N=C([C][C][C][C])[O])=O;261.1898:[C]([C])N([C][C])C([C][C][C]1[C]N=[C][C][C]([C][C])N1[C])=O;263.2057:[C]([C])N([C][C])C([C][C][C]1[C]N=[C][C][C]([C][C])N1[C])=O;289.223:[C]([C])N([C][C])C([C][C][C]N([C])[C]1[C][C]N([C]c([c])[c])[C]1)=O;309.1694:[c]1[c]c([c][c]c1S([C])(=O)=O)[C]N2[C][C][C]([C]2)N([C])[C]([C])[C] 464.2457266319999 CNP0300256 C23H36N4O4S 57.0693:[C4H7+H]+H+;83.084:[C5H8N]+H+;135.115:[C9H10N+2H]+H+;194.0237:[C9H10NO2S-2H]+;253.1409:[C13H18N2OS+2H]+H+;253.2001:[C14H24N2O2]+H+;261.1898:[C15H25N3O-2H]+;263.2057:[C15H25N3O]+;289.223:[C17H28N3O-H]+;309.1694:[C16H23N2O2S+H]+H+ UHFFFAOYSA GVJPKFBZRLCPSN 44.658143444989165 57.0693_26.8;83.084_18.6;135.115_19.5;194.0237_54.5;253.1409_23.6;253.2001_23.2;261.1898_24.5;263.2057_25.0;289.223_45.4;309.1694_18.6 10 27 1952 1952_CNP0300256 0.0026978211187578104 0.635180899377351 InChI=1S/C26H32N4O4/c31-24(17-34-21-9-5-2-6-10-21)28-22-11-12-23-19-13-18(15-30(23)25(22)32)14-29(16-19)26(33)27-20-7-3-1-4-8-20/h2,5-6,9-12,18-20H,1,3-4,7-8,13-17H2,(H,27,33)(H,28,31) 696.0;1158.0;305.0;973.0;2037.0;1013.0;1977.0;1013.0;653.0;753.0 2 57.0693:[C][C][C][C];83.084:[C]1[C][C][C][C][C]1;95.0189:[c]([c])[c]O[C][C][O];149.0225:[c]1[c]c(c(n[c]1)=O)N=C([C])[O];176.0144:[c]1[c]c(c(n[c]1)=O)N=C([C]O[c])[O];244.1826:[C]1[C][C][C][C]([C]1)N=[C]N2[C][C]3[C][C]([C]2)c([c])n[C]3;261.1898:[C]1[C][C][C][C]([C]1)N=C(N2[C][C]3[C][C]([C]2)c([c])n[C]3)[O];263.2057:[C]1[C][C][C][C]([C]1)N=C(N2[C][C]3[C][C]([C]2)c([c])n[C]3)[O];289.223:[C]1[C][C][C][C]([C]1)N=C(N2[C][C]3[C][C]([C]2)c([c][c][c])n[C]3)[O];309.1694:[C]1[C][C][C][C]([C]1)N=[C]N2[C][C]3[C][C]([C]2)c4[c][c]c(c(n4[C]3)=O)[N] 464.242355504 CNP0022487 C26H32N4O4 57.0693:[C4H8]+H+;83.084:[C6H11]+;95.0189:[C5H5O2-2H]+;149.0225:[C7H5N2O2]+;176.0144:[C8H5N2O3-H]+;244.1826:[C15H21N3]+H+;261.1898:[C15H23N3O]+;263.2057:[C15H23N3O+H]+H+;289.223:[C17H24N3O+2H]+H+;309.1694:[C18H21N4O]+ UHFFFAOYSA PONONFBFEIUNPG 43.35012196222444 57.0693_26.8;83.084_18.6;95.0189_22.3;149.0225_20.9;176.0144_19.5;244.1826_23.2;261.1898_24.5;263.2057_25.0;289.223_45.4;309.1694_18.6 10 27 1952 1952_CNP0022487 0.002678683776819279 0.5827872363941952 InChI=1S/C26H32N4O4/c1-17(31)28-11-9-21(10-12-28)29-14-18-13-20(16-29)24-8-7-23(26(33)30(24)15-18)27-25(32)19-3-5-22(34-2)6-4-19/h3-8,18,20-21H,9-16H2,1-2H3,(H,27,32) 1058.0;1158.0;610.0;1353.0;1549.0;1044.0;1496.0;653.0;753.0 2 57.0693:[C][C][C][C];83.084:[C]1[C][C][C][C][N]1;135.115:[C]1([C][C][C]N([C]1)[C]([C])[C])[C];149.0225:[c]1[c]c(c(n([C])[c]1)=O)[N][C]=O;244.1826:[C]1[C][C]([C][C]N1[C][C])N2[C][C]3[C][C]([C]2)c([c])n[C]3;261.1898:[C]1[C][C]([C][C]N1C([C])=O)N2[C][C]3[C][C]([C]2)c([c])n[C]3;263.2057:[C]1[C][C]([C][C]N1C([C])=O)N2[C][C]3[C][C]([C]2)c([c])n[C]3;289.223:[c]([c][c])c1[C]2[C][C]([C]N([C]2)[C]3[C][C]N([C][C]3)C([C])=O)[C]n1;309.1694:[c]1[c]c([c][c]c1O[C])[C][N]c2[c][c]c3[C]([C][C]([C])[C]n3c2=O)[C] 464.24235550399993 CNP0011925 C26H32N4O4 57.0693:[C4H7+H]+H+;83.084:[C5H9N]+;135.115:[C9H15N-2H]+;149.0225:[C7H5N2O2]+;244.1826:[C15H23N3-H]+;261.1898:[C15H23N3O]+;263.2057:[C15H23N3O+H]+H+;289.223:[C17H24N3O+2H]+H+;309.1694:[C19H20N2O2]+H+ UHFFFAOYSA GFCAXESWBRTQAK 39.77433483985669 57.0693_26.8;83.084_18.6;135.115_19.5;149.0225_20.9;244.1826_23.2;261.1898_24.5;263.2057_25.0;289.223_45.4;309.1694_18.6 9 27 1952 1952_CNP0011925 0.0025883786663827694 0.5790078251607068 InChI=1S/C28H33NO5/c1-20-6-4-5-13-28(20,18-23-12-15-29-19-23)14-11-25(34-21(2)30)17-24(31)9-7-22-8-10-26(32)27(16-22)33-3/h4-6,8,10,12-13,15-16,19-20,25H,7,9,11,14,17-18H2,1-3H3/p+1 1191.0;1144.0;696.0;808.0;908.0;808.0;1673.0;1044.0 2 95.0189:[C]=[C]C([C]=O)=[O+][C];135.115:[C]=1[C]=[C][C]([C])C([C]1)([C][C])[C];244.1826:[C]=1[C]=[C][C]([C])C([C]1)([C][C][C]([C])[O])[C]c2[c][c][n-][c]2;247.0921:[C]([C]C=1[C]=[C]C(C([C]1)=[O+][C])=O)C([C][C]([C][C])[O])=O;253.1409:[C]=1[C]=[C][C]([C])C([C]1)([C][C][C][C][C]=O)[C]c2[c][c][n-][c]2;261.1898:[C]=1[C]=[C][C]([C])C([C]1)([C][C][C]([C])OC([C])=[O+])[C]c([c])[c];265.1407:[C]([C]C([C]=[C])=[C][C]=[O+][C])C([C][C]([C][C])OC([C])=[O+])=O;309.1694:[C]=1[C]=[C][C]([C])C([C]1)([C][C][C]([C]C([C])=O)O[C][C])[C]c2[c][c][n-][c]2 464.2431496080901 CNP0102982 C28H34NO5+ 95.0189:[C5H4O2-H]+;135.115:[C10H14]+H+;244.1826:[C16H20NO+H]+H+;247.0921:[C14H17O4-2H]+;253.1409:[C17H20NO-H]+;261.1898:[C17H23O2+H]+H+;265.1407:[C15H21O4]+;309.1694:[C20H24NO2-H]+ UHFFFAOYSA ROHKYQXJNQKMKZ 39.516395821102 95.0189_22.3;135.115_19.5;244.1826_23.2;247.0921_19.5;253.1409_23.6;261.1898_24.5;265.1407_38.6;309.1694_18.6 8 27 1952 1952_CNP0102982 0.0027458284068604772 0.5649728747823684 InChI=1S/C28H33NO5/c1-4-19-14-20-7-9-23(19)28(27(20)21-11-12-29-16-21)26(34-17(2)30)15-22(31)8-5-18-6-10-24(32)25(13-18)33-3/h6-7,9-13,16,19-20,23,26-28H,4-5,8,14-15H2,1-3H3/p+1 696.0;1191.0;1392.0;1144.0;696.0;808.0;1091.0;808.0;1673.0;1639.0 2 57.0693:[C]([C])[C][C];83.084:[C]([C])[C]([C][C])[C];95.0189:[C]=[C]C([C]=O)=[O+][C];135.115:[C]([C])[C]1[C][C]2[C]=[C][C]1[C][C]2;244.1826:[C]([C])[C]1[C][C]2[C]=[C][C]1[C]([C]([C])[O])[C]2c3[c][c][n-][c]3;247.0921:[C]([C]C=1[C]=[C]C(C([C]1)=[O+][C])=O)C([C][C]O[C][C])=O;253.1409:[C]([C])[C]1[C][C]2[C]=[C][C]1[C]([C][C][C]=O)[C]2c3[c][c][n-][c]3;261.1898:[C]([C])[C]1[C][C]2[C]=[C][C]1[C]([C]([C])OC([C])=[O+])[C]2c([c])[c];265.1407:[C]([C]C=1[C]=[C]C(C([C]1)=[O+][C])=O)[C][C][C]([C])OC([C])=[O+];309.1694:[C]([C])[C]1[C][C]2[C]=[C][C]1[C]([C]([C]C([C])=O)O[C][C])[C]2c3[c][c][n-][c]3 464.2431496080901 CNP0069053 C28H34NO5+ 57.0693:[C4H8]+H+;83.084:[C6H10]+H+;95.0189:[C5H4O2-H]+;135.115:[C10H14]+H+;244.1826:[C16H20NO+H]+H+;247.0921:[C14H15O4]+;253.1409:[C17H20NO-H]+;261.1898:[C17H23O2+H]+H+;265.1407:[C15H18O4+2H]+H+;309.1694:[C20H24NO2-H]+ UHFFFAOYSA JDQVWABTWZBMRV 38.5585319885605 57.0693_26.8;83.084_18.6;95.0189_22.3;135.115_19.5;244.1826_23.2;247.0921_19.5;253.1409_23.6;261.1898_24.5;265.1407_38.6;309.1694_18.6 10 27 1952 1952_CNP0069053 0.0027290973255251244 0.5462454785635193 InChI=1S/C26H32N4O4/c1-34-21-9-7-20(8-10-21)27-26(33)29-14-17-13-19(16-29)24-22(11-12-23(31)30(24)15-17)28-25(32)18-5-3-2-4-6-18/h7-12,17-19H,2-6,13-16H2,1H3,(H,27,33)(H,28,32) 696.0;1158.0;348.0;1834.0;1684.0;970.0;1306.0;1156.0;958.0;1158.0 2 57.0693:[C][C][C][C];83.084:[C]1[C][C][C][C][C]1;95.0189:c([c])([c])[N]C([N])=O;135.115:[C]1[C][C][C][C]([C]1)[C]=N[c][c];149.0225:[c]1[c]c([c][c]c1[O])[N]C([N])=O;247.0921:[c]1[c]c([c][c]c1O[C])[N]C([N][C][C][C]nc=O)=O;253.1409:[C]1[C][C][C][C]([C]1)[C]=Nc2[c][c]c(n3[C][C][C][C]c23)=O;261.1898:[C]1[C][C][C][C]([C]1)C(=N[c]c2[C]3[C][C]([C][N][C]3)[C]n2)[O];263.2057:[C]1[C][C][C][C]([C]1)C(=N[c]c2[C]3[C][C]([C][N][C]3)[C]n2)[O];289.223:[C]1[C][C][C][C]([C]1)C(=Nc([c][c])c2[C]3[C][C]([C][N][C]3)[C]n2)[O] 464.24235550399993 CNP0026664 C26H32N4O4 57.0693:[C4H8]+H+;83.084:[C6H11]+;95.0189:[C4H3N2O]+;135.115:[C9H11N+H]+H+;149.0225:[C7H5N2O2]+;247.0921:[C12H13N3O3]+;253.1409:[C16H18N2O-H]+;261.1898:[C15H22N3O]+H+;263.2057:[C15H22N3O+2H]+H+;289.223:[C17H24N3O+2H]+H+ UHFFFAOYSA GVRZASPAVXKTAT 37.28041592600601 57.0693_26.8;83.084_18.6;95.0189_22.3;135.115_19.5;149.0225_20.9;247.0921_19.5;253.1409_23.6;261.1898_24.5;263.2057_25.0;289.223_45.4 10 27 1952 1952_CNP0026664 0.0025251189300491317 0.5438400312791917 InChI=1S/C25H36O8/c1-11-9-12(2)25-16(7-8-17-19(25)20(27)13(3)21(28)23(17)33-25)10-18(30-6)24(29)32-22(11)14(4)31-15(5)26/h7-9,11,13-14,16-23,27-28H,10H2,1-6H3 1520.0;1072.0;1156.0;1168.0;696.0;1256.0;1616.0;1268.0 2 57.0693:[C]([C])([C])[C];83.084:[C]([C])([C]=[C][C])[C];247.0921:[C]1=[C][C]([C][C][C]=O)[C]2[C]3[C]1[C]([C]([C]([C])[C]3[O])[O])O2;253.1409:[C]1=[C][C]([C][C]O[C])[C]2[C]3[C]1[C]([C]([C]([C])[C]3[O])[O])O2;261.1898:[C]1=[C][C]([C])C2(C([C])=[C][C][C])[C]3[C]1[C]([C]([C]([C])[C]3)[O])O2;263.2057:[C]1=[C][C]([C])[C](C([C])=[C][C][C])[C]2[C]1[C][C]([C]([C])[C]2[O])[O];265.1407:[C]1=[C][C]([C][C]([C]=O)O[C])[C]2[C]3[C]1[C]([C]([C]([C])[C]3)[O])O2;309.1694:[C]1=[C][C]([C][C]([C]=O)O[C])C2([C][C])[C]3[C]1[C]([C]([C]([C])[C]3[O])[O])O2 464.241018112 CNP0158899 C25H36O8 57.0693:[C4H6+2H]+H+;83.084:[C6H9+H]+H+;247.0921:[C14H16O4-H]+;253.1409:[C14H20O4]+H+;261.1898:[C17H22O2+2H]+H+;263.2057:[C17H24O2+2H]+H+;265.1407:[C15H18O4+2H]+H+;309.1694:[C17H23O5+H]+H+ UHFFFAOYSA IKCHJTKUZUTFGL 37.116247839006654 57.0693_26.8;83.084_18.6;247.0921_19.5;253.1409_23.6;261.1898_24.5;263.2057_25.0;265.1407_38.6;309.1694_18.6 8 27 1952 1952_CNP0158899 0.0038678379256434966 0.5392120791928414 InChI=1S/C25H36O8/c1-5-7-15(18-11-19(27)25(24(31)32-18)20(33-25)8-6-2)22(29)16-10-14(9-13(3)4)21(28)17(12-26)23(16)30/h10,12-13,15,18-20,24,27-28,30-31H,5-9,11H2,1-4H3 348.0;1056.0;1144.0;1572.0;796.0;796.0;896.0;796.0;708.0;896.0 2 57.0693:[C]([C])([C])[C];83.084:[C]([C])[C][C][C][C];95.0189:[c]([c])c([c][C]=O)[O];135.0021:[c]1[c][c]c(c([C]=O)c1[O])[O];149.0225:c1([C])[c][c]c(c([C]=O)c1[O])[O];176.0144:c1([C])[c]c([C]=O)c(c([C]=O)c1[O])[O];247.0921:[C]([C])([C])[C]c1[c]c(C([C][C])=O)c(c([C]=O)c1[O])[O];253.1409:[C]([C])[C][C]([C]1[C][C]C2([C]([C][C][C])O2)[C]([O])O1)[C]=O;265.1407:[C]([C])[C]C(c1[c]c([C][C]([C])[C])c(c([C]=O)c1[O])[O])=O;309.1694:[C]([C])[C][C]([C]O[C][O])C(c1[c]c([C][C]([C])[C])c([c]c1[O])[O])=O 464.2410181119999 CNP0274906 C25H36O8 57.0693:[C4H9]+;83.084:[C6H11]+;95.0189:[C5H3O2]+;135.0021:[C7H4O3-H]+;149.0225:[C8H6O3-H]+;176.0144:[C9H6O4-2H]+;247.0921:[C14H16O4-H]+;253.1409:[C14H21O4]+;265.1407:[C15H18O4+2H]+H+;309.1694:[C17H23O5+H]+H+ UHFFFAOYSA WKPAVBSEDKWLQT 36.80039720877631 57.0693_26.8;83.084_18.6;95.0189_22.3;135.0021_29.5;149.0225_20.9;176.0144_19.5;247.0921_19.5;253.1409_23.6;265.1407_38.6;309.1694_18.6 10 27 1952 1952_CNP0274906 0.002619328256923009 0.5267133424772059 InChI=1S/C25H36O8/c1-5-7-8-15(18-11-19(27)25(24(31)32-18)20(6-2)33-25)22(29)16-10-14(9-13(3)4)21(28)17(12-26)23(16)30/h10,12-13,15,18-20,24,27-28,30-31H,5-9,11H2,1-4H3 348.0;1056.0;1572.0;1268.0;796.0;796.0;896.0;796.0;708.0;896.0 2 57.0693:[C]([C])([C])[C];83.084:[C]([C])[C][C][C][C];95.0189:[C]([C])[C]1[C]([C][O])O1;135.0021:[c]1[c][c]c(c([C]=O)c1[O])[O];149.0225:c1([C])[c][c]c(c([C]=O)c1[O])[O];176.0144:c1([C])[c]c([C]=O)c(c([C]=O)c1[O])[O];247.0921:[C]([C])([C])[C]c1[c]c(C([C][C])=O)c(c([C]=O)c1[O])[O];253.1409:[C]([C])[C][C][C]([C]1[C][C]C2([C]([C][C])O2)[C]([O])O1)[C]=O;265.1407:[C]([C])[C]C(c1[c]c([C][C]([C])[C])c(c([C]=O)c1[O])[O])=O;309.1694:[C]([C])[C][C][C]([C]1[C][C](C2([C]([C][C])O2)[C]([O])O1)[O])C([c][c][c])=O 464.2410181119999 CNP0138599 C25H36O8 57.0693:[C4H9]+;83.084:[C6H11]+;95.0189:[C5H5O2-2H]+;135.0021:[C7H4O3-H]+;149.0225:[C8H6O3-H]+;176.0144:[C9H6O4-2H]+;247.0921:[C14H16O4-H]+;253.1409:[C14H21O4]+;265.1407:[C15H18O4+2H]+H+;309.1694:[C17H24O5]+H+ UHFFFAOYSA MCZMNWYYIJABPO 35.94737760203489 57.0693_26.8;83.084_18.6;95.0189_22.3;135.0021_29.5;149.0225_20.9;176.0144_19.5;247.0921_19.5;253.1409_23.6;265.1407_38.6;309.1694_18.6 10 27 1952 1952_CNP0138599 0.002598037548159069 0.5173703366209049 InChI=1S/C25H36O8/c1-11(2)13-7-15-14(12-5-6-20(28)25(3,4)16(12)9-17(15)27)8-18(13)32-24-23(31)22(30)21(29)19(10-26)33-24/h7-8,11-12,16,19-24,26,28-31H,5-6,9-10H2,1-4H3 1256.0;1604.0;1056.0;2120.0;1056.0;1492.0;1156.0;2132.0 2 57.0693:[C]([C])([C])[C];83.084:[C]([C])[C][C]([C])[C];244.1826:[C]1[C][C](c2[c][c]c([c][c]2)[C]([C])[C])[C]C([C])([C])[C]1[O];247.0921:[C]([C])([C])c1[c]c([c][c]c1O[C]O[C][C][O])C([C])=O;261.1898:[C]1[C][C](c2[c]c(c([c][c]2)[C]([C])[C])[O])[C]C([C])([C])[C]1[O];265.1407:[C]1[C][C]2c([c][c]O[C][O])[c]C([C][C]2C([C])([C])[C]1[O])=O;289.223:[C]1[C][C](c2[c]c(c([c][c]2)[C]([C])[C])O[C])[C]([C])C([C])([C])[C]1[O];309.1694:[C]1[C][C]2c([c][c]O[C]O[C][C][O])[c]C([C][C]2C([C])([C])[C]1[O])=O 464.241018112 CNP0118623 C25H36O8 57.0693:[C4H6+2H]+H+;83.084:[C6H10]+H+;244.1826:[C17H23O]+H+;247.0921:[C14H16O4-H]+;261.1898:[C17H23O2+H]+H+;265.1407:[C15H18O4+2H]+H+;289.223:[C19H26O2+2H]+H+;309.1694:[C17H22O5+2H]+H+ UHFFFAOYSA RRNMXUSVNRJJIR 35.309731785289685 57.0693_26.8;83.084_18.6;244.1826_23.2;247.0921_19.5;261.1898_24.5;265.1407_38.6;289.223_45.4;309.1694_18.6 8 27 1952 1952_CNP0118623 0.0025219806306131425 0.4971662282309576 InChI=1S/C26H32N4O4/c1-17(31)28-11-9-20(10-12-28)29-14-18-13-19(16-29)25-22(7-8-24(32)30(25)15-18)27-26(33)21-5-3-4-6-23(21)34-2/h3-8,18-20H,9-16H2,1-2H3,(H,27,33) 1058.0;1158.0;610.0;1170.0;2037.0;1549.0;1044.0;958.0;1158.0 2 57.0693:[C][C][C][C];83.084:[C]1[C][C][C][C][N]1;95.0189:c([c])([c]O[C])[C][O];135.115:[C]1([C][C][C]N([C]1)[C]([C])[C])[C];149.0225:[c]1[c]c([c]n([C])c1=O)N=[C][O];261.1898:[C]1[C][C]([C][C]N1C([C])=O)N2[C][C]3[C][C]([C]2)c([c])n[C]3;263.2057:[C]1[C][C]([C][C]N1C([C])=O)N2[C][C]3[C][C]([C]2)c([c])n[C]3;289.223:[c][c][c]c1[C]2[C][C]([C]N([C]2)[C]3[C][C]N([C][C]3)C([C])=O)[C]n1;309.1694:[c]1[c][c]c(c([c]1)O[C])[C]=Nc2[c][c]c(n3[C][C]([C][C]([C])c23)[C])=O 464.2423555040001 CNP0013204 C26H32N4O4 57.0693:[C4H7+H]+H+;83.084:[C5H9N]+;95.0189:[C5H5O2-2H]+;135.115:[C9H15N-2H]+;149.0225:[C7H5N2O2]+;261.1898:[C15H22N3O]+H+;263.2057:[C15H22N3O+2H]+H+;289.223:[C17H24N3O+2H]+H+;309.1694:[C19H18N2O2+2H]+H+ UHFFFAOYSA MKTJWIDONUHJMO 33.9308323824569 57.0693_26.8;83.084_18.6;95.0189_22.3;135.115_19.5;149.0225_20.9;261.1898_24.5;263.2057_25.0;289.223_45.4;309.1694_18.6 9 27 1952 1952_CNP0013204 0.002440076586273423 0.4970841996685002 InChI=1S/C25H36O8/c1-6-8-15(17-11-18(27)25(24(31)32-17)19(7-2)33-25)22(29)16-10-14(9-12(3)4)21(28)20(13(5)26)23(16)30/h10,12,15,17-19,24,27-28,30-31H,6-9,11H2,1-5H3 348.0;1056.0;1144.0;1268.0;1772.0;796.0;896.0;796.0;1684.0;896.0 2 57.0693:[C]([C])([C])[C];83.084:[C]([C])[C][C][C][C];95.0189:[C]([C])[C]1[C]([C][O])O1;135.0021:C([C])([c]c(c([c])[C]=O)[O])=O;149.0225:C([C])(c1c([c][c][c]c1[O])[O])=O;176.0144:C([C])(c1c([c][c]c([C]=O)c1[O])[O])=O;247.0921:[C]([C])[C][C]C(c1[c]c([C])c(c(C([C])=O)c1[O])[O])=O;253.1409:[C]([C])[C][C]([C]1[C][C]C2([C]([C][C])O2)[C]([O])O1)C([c])=O;265.1407:[C]([C])([C])[C]c1[c]c(C([C][C])=O)c(c(C([C])=O)c1[O])[O];309.1694:[C]([C])[C][C]([C]O[C][O])C(c1[c]c([C][C]([C])[C])c([c]c1[O])[O])=O 464.2410181119999 CNP0129124 C25H36O8 57.0693:[C4H9]+;83.084:[C6H11]+;95.0189:[C5H5O2-2H]+;135.0021:[C7H5O3-2H]+;149.0225:[C8H6O3-H]+;176.0144:[C9H6O4-2H]+;247.0921:[C14H16O4-H]+;253.1409:[C14H19O4+H]+H+;265.1407:[C15H18O4+2H]+H+;309.1694:[C17H23O5+H]+H+ UHFFFAOYSA LIQGTIOZHQFVPU 33.92523405890782 57.0693_26.8;83.084_18.6;95.0189_22.3;135.0021_29.5;149.0225_20.9;176.0144_19.5;247.0921_19.5;253.1409_23.6;265.1407_38.6;309.1694_18.6 10 27 1952 1952_CNP0129124 0.0025475664113700012 0.4966704612720676 InChI=1S/C25H36O8/c1-6-20-25(33-20)19(27)10-18(32-24(25)31)15(8-13(4)5)22(29)16-9-14(7-12(2)3)21(28)17(11-26)23(16)30/h9,11-13,15,18-20,24,27-28,30-31H,6-8,10H2,1-5H3 348.0;1056.0;1572.0;1268.0;796.0;796.0;896.0;796.0;708.0;1584.0 2 57.0693:[C]([C])([C])[C];83.084:[C]([C])([C])[C][C][C];95.0189:[C]([C])[C]1[C]([C][O])O1;135.0021:[c]1[c][c]c(c([C]=O)c1[O])[O];149.0225:c1([C])[c][c]c(c([C]=O)c1[O])[O];176.0144:c1([C])[c]c([C]=O)c(c([C]=O)c1[O])[O];247.0921:[C]([C])([C])[C][C]C(c1[c]c([C])c(c([C]=O)c1[O])[O])=O;253.1409:[C]([C])[C]1C2([C][C][C]([C]([C][C]([C])[C])[C]=O)O[C]2[O])O1;265.1407:[C]([C])[C]1C2([C][C][C]([C]([C][C]([C])[C])C([c])=O)O[C]2[O])O1;309.1694:[C]([C])[C]1C2([C]([C][C]([C]([C][C]([C])[C])C([c][c][c])=O)O[C]2[O])[O])O1 464.2410181119999 CNP0228000 C25H36O8 57.0693:[C4H9]+;83.084:[C6H11]+;95.0189:[C5H5O2-2H]+;135.0021:[C7H4O3-H]+;149.0225:[C8H6O3-H]+;176.0144:[C9H6O4-2H]+;247.0921:[C14H16O4-H]+;253.1409:[C14H21O4]+;265.1407:[C15H21O4]+;309.1694:[C17H24O5]+H+ UHFFFAOYSA FJDKQPODZMCELQ 33.89699704806037 57.0693_26.8;83.084_18.6;95.0189_22.3;135.0021_29.5;149.0225_20.9;176.0144_19.5;247.0921_19.5;253.1409_23.6;265.1407_38.6;309.1694_18.6 10 27 1952 1952_CNP0228000 0.002546861637447379 0.4818405388650494 InChI=1S/C28H33NO5/c1-19-6-4-5-7-23(19)16-24(14-22-12-13-29-18-22)27(34-20(2)30)17-25(31)10-8-21-9-11-26(32)28(15-21)33-3/h4-7,9,11-13,15,18-19,23-24,27H,8,10,14,16-17H2,1-3H3/p+1 1144.0;896.0;1144.0;1144.0;696.0;808.0;1091.0;808.0;1673.0 2 57.0693:[C]([C])[C][C];83.084:[C](=[C])[C]([C])[C][C];95.0189:[C]=[C]C([C]=O)=[O+][C];135.115:[C]=1[C]=[C][C]([C])[C]([C]1)[C][C][C];244.1826:[C]=1[C]=[C][C]([C])[C]([C]1)[C][C]([C]c2[c][c][n-][c]2)[C]([C])[O];247.0921:[C]([C]C=1[C]=[C]C(C([C]1)=[O+][C])=O)C([C][C]O[C][C])=O;253.1409:[C]=1[C]=[C][C]([C])[C]([C]1)[C][C]([C]c2[c][c][n-][c]2)[C][C][C]=O;261.1898:[C]=1[C]=[C][C]([C])[C]([C]1)[C][C]([C]c([c])[c])[C]([C])OC([C])=[O+];309.1694:[C]([C]C=1[C]=[C]C(C([C]1)=[O+][C])=O)C([C][C]([C]([C])[C])OC([C])=[O+])=O 464.2431496080901 CNP0284515 C28H34NO5+ 57.0693:[C4H7+H]+H+;83.084:[C6H9+H]+H+;95.0189:[C5H4O2-H]+;135.115:[C10H14]+H+;244.1826:[C16H20NO+H]+H+;247.0921:[C14H15O4]+;253.1409:[C17H20NO-H]+;261.1898:[C17H23O2+H]+H+;309.1694:[C17H22O5+2H]+H+ UHFFFAOYSA KBULWYIIXCSZBE 32.88487759411464 57.0693_26.8;83.084_18.6;95.0189_22.3;135.115_19.5;244.1826_23.2;247.0921_19.5;253.1409_23.6;261.1898_24.5;309.1694_18.6 9 27 1952 1952_CNP0284515 0.002590668589606405 0.460823284705819 InChI=1S/C26H32N4O4/c1-30(17-19-8-4-2-5-9-19)18-23-15-21(29-34-23)14-22-12-13-24(31)25(33-22)16-27-26(32)28-20-10-6-3-7-11-20/h2-11,15,22,24-25,31H,12-14,16-18H2,1H3,(H2,27,28,32) 1156.0;753.0;1572.0;1629.0;348.0;653.0;448.0 2 57.0693:[C][C][C][C];83.084:[c]([c])[C]N([C])[C];95.0189:[c]([c])[c][N]C(=[N])[O];135.115:[c]1[c][c][c]c([c]1)[C]N([C])[C];253.1409:[C]1[C][C]([C]c2[c]c([C]N([C])[C])on2)O[C]([C])[C]1[O];265.1407:[c]1[c][c][c]c([c]1)[N]C(=N[C][C]2[C]([C][C][C]([C])O2)[O])[O];309.1694:[C]1[C][C]([C]c2[c]c([C]N([C])[C])on2)O[C]([C]N=C([N])[O])[C]1[O] 464.242355504 CNP0014631 C26H32N4O4 57.0693:[C4H7+H]+H+;83.084:[C5H8N]+H+;95.0189:[C4H4N2O-H]+;135.115:[C9H12N]+H+;253.1409:[C13H20N2O3]+H+;265.1407:[C14H19N2O3+H]+H+;309.1694:[C14H22N4O4-H]+ UHFFFAOYSA RXYRNAXBWTYDEN 31.450482239961463 57.0693_26.8;83.084_18.6;95.0189_22.3;135.115_19.5;253.1409_23.6;265.1407_38.6;309.1694_18.6 7 27 1952 1952_CNP0014631 0.0023790671252587343 0.4581525767395783 InChI=1S/C25H36O8/c1-8-12(2)9-19(28)33-24-13(3)17-10-18(32-16(6)27)20(14(4)31-15(5)26)21(17)22(23(24)29)25(7)11-30-25/h9,14,17-18,20-24,29H,3,8,10-11H2,1-2,4-7H3 612.0;696.0;1203.0;1244.0;1244.0;696.0;708.0 2 57.0693:[C]([C])[C][C];83.084:[C]([C])C([C])=[C][C];95.0189:[C]([C])=[C]C(=O)O[C];247.0921:[C]([C])=[C]C(=O)O[C]1C(=[C])[C][C][C]([C]1[O])C2([C])[C]O2;253.1409:[C]([C])C([C])=[C]C(=O)O[C]([C]=[C])[C]([C]C1([C])[C]O1)[O];265.1407:C1(=[C])[C]2[C][C]([C][C]2[C]([C]([C]1)[O])C3([C])[C]O3)OC([C])=O;309.1694:[C](=[C])[C]1[C][C]([C]([C]([C])OC([C])=O)[C]1[C]C2([C])[C]O2)OC([C])=O 464.241018112 CNP0153595 C25H36O8 57.0693:[C4H8]+H+;83.084:[C6H9+H]+H+;95.0189:[C5H5O2-2H]+;247.0921:[C14H17O4-2H]+;253.1409:[C14H20O4]+H+;265.1407:[C15H20O4]+H+;309.1694:[C17H24O5]+H+ UHFFFAOYSA QDBZIKDKBOCSPO 31.26821051835348 57.0693_26.8;83.084_18.6;95.0189_22.3;247.0921_19.5;253.1409_23.6;265.1407_38.6;309.1694_18.6 7 27 1952 1952_CNP0153595 0.0033286320862532907 0.4450849467264539 InChI=1S/C25H36O8/c1-7-16(4)22(27)31-13-19-10-11-20(21(26)12-19)25(30,14-32-23(28)17(5)8-2)15-33-24(29)18(6)9-3/h8,10-12,16,18,26,30H,7,9,13-15H2,1-6H3 348.0;1572.0;1672.0;796.0;808.0;908.0;720.0 2 57.0693:[C]([C])[C][C];95.0189:c([c])([c])[C]O[C]=O;149.0225:[c]1[c]c([c]c([c]1)[O])[C]O[C]=O;247.0921:[C]([C])=C([C])C(=O)O[C]C([C])(c1[c][c][c][c]c1[O])[O];253.1409:[C]([C])[C]([C])C(=O)O[C]C([C])(c1[c][c][c][c]c1[O])[O];265.1407:[C]([C])[C]([C])C(=O)O[C]C([C])(c1[c][c]c([c]c1[O])[C])[O];309.1694:[C]([C])[C]([C])C(=O)O[C][c][c][c][c][C]([C]OC([C]([C])[C][C])=O)[O] 464.241018112 CNP0378805 C25H36O8 57.0693:[C4H9]+;95.0189:[C5H4O2-H]+;149.0225:[C8H6O3-H]+;247.0921:[C14H16O4-H]+;253.1409:[C14H18O4+2H]+H+;265.1407:[C15H20O4]+H+;309.1694:[C17H25O5]+ UHFFFAOYSA DJSPEHXVLALPGQ 30.376364816788023 57.0693_26.8;95.0189_22.3;149.0225_20.9;247.0921_19.5;253.1409_23.6;265.1407_38.6;309.1694_18.6 7 27 1952 1952_CNP0378805 0.0024499815660694504 0.4356179696575871 InChI=1S/C25H36O8/c1-5-16(4)24(28)33-23-21-19(15-30-6-2)25(29)32-20(21)13-17(14-27)9-8-10-18(11-12-26)22(23)31-7-3/h5,10,12-13,19-23,27H,6-9,11,14-15H2,1-4H3 448.0;908.0;1639.0;1244.0;1256.0;696.0;796.0 2 57.0693:[C]([C])=[C][C];83.084:[C][C][C]=[C][C][C];95.0189:C([C])(=[C])C(=O)O[C];247.0921:[C]([C][C]=[C][C][C]=O)C(=[C][C]1[C][C]([C])C(=O)O1)[C][O];253.1409:[C]([C])=C([C])C(=O)O[C][C](C(=[C][C])[C][C]=O)O[C][C];265.1407:[C]([C])=C([C])C(=O)O[C][C](C(=[C][C][C])[C][C]=O)O[C][C];309.1694:[C]([C])O[C]1C(=[C][C][C]C(=[C][C]2[C]([C]C(=O)O2)[C]1)[C][O])[C][C]=O 464.2410181119999 CNP0214256 C25H36O8 57.0693:[C4H7+H]+H+;83.084:[C6H8+2H]+H+;95.0189:[C5H5O2-2H]+;247.0921:[C14H17O4-2H]+;253.1409:[C14H20O4]+H+;265.1407:[C15H22O4-H]+;309.1694:[C17H22O5+2H]+H+ UHFFFAOYSA XSMADOOHQNZIPC 29.730258154967345 57.0693_26.8;83.084_18.6;95.0189_22.3;247.0921_19.5;253.1409_23.6;265.1407_38.6;309.1694_18.6 7 27 1952 1952_CNP0214256 0.004411897179979234 0.4340750117598413 InChI=1S/C25H36O8/c1-13-16-8-9-25(29)22(4,5)12-19(31-14(2)26)21(32-15(3)27)23(25,6)18(16)11-24(30-7)17(13)10-20(28)33-24/h10,13,16,18-19,21,29H,8-9,11-12H2,1-7H3 696.0;796.0;1392.0;1056.0;1244.0;1056.0;696.0 2 57.0693:[C]([C])([C])[C];83.084:[C][C][C]([C][C])[C];95.0189:[C]1=[C]C(=O)O[C]1[C];247.0921:[C]1[C][C]2[C]C3=[C]C(=O)OC3([C][C]2[C]([C])[C]1[O])O[C];253.1409:C([C])(=O)O[C]1[C]C([C])([C])[C]([C])[C]([C])[C]1OC([C])=O;265.1407:[C]1[C][C]2[C]([C])C3=[C]C(=O)OC3([C][C]2[C]([C])[C]1[O])O[C];309.1694:[C]1[C][C][C]C2([C])[C]([C]([C]C([C])([C])C12[O])OC([C])=O)OC([C])=O 464.2410181119999 CNP0125577 C25H36O8 57.0693:[C4H8]+H+;83.084:[C6H10]+H+;95.0189:[C5H2O2]+H+;247.0921:[C14H17O4-2H]+;253.1409:[C14H20O4]+H+;265.1407:[C15H20O4]+H+;309.1694:[C17H26O5-H]+ UHFFFAOYSA AZUNDECEAGJFGI 29.624953645471827 57.0693_26.8;83.084_18.6;95.0189_22.3;247.0921_19.5;253.1409_23.6;265.1407_38.6;309.1694_18.6 7 27 1952 1952_CNP0125577 0.0031772789190144058 0.4276610361751942 InChI=1S/C25H36O8/c1-5-18(10-16-7-9-20(28)22(11-16)30-2)21(33-15-26)14-19(27)8-6-17-12-23(31-3)25(29)24(13-17)32-4/h7,9,11-13,18-19,21,26-29H,5-6,8,10,14-15H2,1-4H3 696.0;708.0;1672.0;1684.0;348.0;708.0 2 57.0693:[C]([C])[C][C];83.084:[C]([C])[C][C][c][c];95.0189:[c]([c])c(c([c])[O])[O];253.1409:[C]([C])[C]([C]c1[c][c]c(c([c]1)O[C])[O])[C]([C])O[C][O];265.1407:[C]([C])[C]([C]c1[c][c]c([c][c]1)[O])[C]([C][C]([C])[O])O[C][O];309.1694:[C]([C])[C]([C])[C]([C][C]([C][C]c1[c][c]c(c([c]1)O[C])[O])[O])O[C][O] 464.2410181119999 CNP0097104 C25H36O8 57.0693:[C4H8]+H+;83.084:[C6H9+H]+H+;95.0189:[C5H4O2-H]+;253.1409:[C14H21O4]+;265.1407:[C15H21O4]+;309.1694:[C17H25O5]+ UHFFFAOYSA VUXBCOAUGHSCJA 29.18720965139117 57.0693_26.8;83.084_18.6;95.0189_22.3;253.1409_23.6;265.1407_38.6;309.1694_18.6 6 27 1952 1952_CNP0097104 0.002362832925768995 0.4242494242777837 InChI=1S/C26H32N4O4/c31-24(27-9-3-10-29-12-14-33-15-13-29)22-21-6-8-26(34-21)17-30(25(32)23(22)26)11-7-18-16-28-20-5-2-1-4-19(18)20/h1-2,4-6,8,16,21-23,28H,3,7,9-15,17H2,(H,27,31) 1070.0;1044.0;1366.0;1015.0;1349.0;696.0 2 83.084:[C][C][C][N][C][C];149.0225:[C]1=[C][C]2[C]([C]([C]=O)[C]1O2)[C][O];247.0921:[C]1=[C][C]2[C]([C]3C([N][C]C13O2)=O)C(=N[C][C][C][N])[O];253.1409:[c]1[c][c]c2c([C][C][N][C]C3([C]=[C][C]O3)[C])[c]nc2[c]1;265.1407:[C]1=[C][C]2[C]([C][C]1O2)C(=N[C][C][C]N3[C][C]O[C][C]3)[O];309.1694:[C]([C][C]N1[C][C]O[C][C]1)N=C([C]2[C]O[C]3[C]N([C])C([C]23)=O)[O] 464.242355504 CNP0238962 C26H32N4O4 83.084:[C5H10N-H]+;149.0225:[C8H6O3-H]+;247.0921:[C12H14N3O3-H]+;253.1409:[C16H16N2O]+H+;265.1407:[C14H20N2O3]+H+;309.1694:[C15H22N3O4]+H+ UHFFFAOYSA HUGRUTFDHAQGMM 28.954372373089043 83.084_18.6;149.0225_20.9;247.0921_19.5;253.1409_23.6;265.1407_38.6;309.1694_18.6 6 27 1952 1952_CNP0238962 0.0023705438267566516 0.4229792534688399 InChI=1S/C25H36O8/c1-7-31-19-10-16(8-9-17(19)26)20-21(23(28)32-12-14(2)3)18(27)11-25(6,30)22(20)24(29)33-13-15(4)5/h8-10,14-15,20-22,26,30H,7,11-13H2,1-6H3 360.0;696.0;1684.0;1056.0;1672.0;696.0 2 57.0693:[C]([C])([C])[C];95.0189:[c]([c])c(c([c])[O])[O];247.0921:[c]1[c]c([c][c]c1[O])[C][C]([C]=O)C(=O)O[C][C]([C])[C];253.1409:[C]([C])([C])[C]OC([C]1[C]([c][c])[C]C([C]C1([C])[O])=O)=O;265.1407:[C]([C])Oc1[c]c([c][c]c1[O])[C][C]C(=O)O[C][C]([C])[C];309.1694:[C]([C])Oc1[c]c([c][c]c1[O])[C][C](C(=O)O[C][C]([C])[C])[C]([C])[O] 464.241018112 CNP0181507 C25H36O8 57.0693:[C4H9]+;95.0189:[C5H4O2-H]+;247.0921:[C14H15O4]+;253.1409:[C14H19O4+H]+H+;265.1407:[C15H20O4]+H+;309.1694:[C17H24O5]+H+ UHFFFAOYSA LXGWMJCOSREDKC 28.8676851639262 57.0693_26.8;95.0189_22.3;247.0921_19.5;253.1409_23.6;265.1407_38.6;309.1694_18.6 6 27 1952 1952_CNP0181507 0.002412289050700568 0.4205855992734821 InChI=1S/C25H36O8/c1-9-13(3)22(28)31-17(12-18(26)24(6,7)30)15(5)16-11-19-25(8,33-19)21(27)20(16)32-23(29)14(4)10-2/h9-10,16-20,26,30H,5,11-12H2,1-4,6-8H3 448.0;908.0;1244.0;1244.0;796.0;820.0 2 57.0693:[C]([C])=[C][C];95.0189:C([C])(=[C])C(=O)O[C];247.0921:[C]([C])=C([C])C(=O)O[C]C(=[C])[C][C][C]1C([C])([C]=O)O1;253.1409:[C]([C])=C([C])C(=O)O[C]([C][C](C([C])([C])[O])[O])C(=[C])[C];265.1407:C(=[C])([C]1[C][C]2C([C])(C([C]1)=O)O2)[C][C][C](C([C])([C])[O])[O];309.1694:[C]([C])=C([C])C(=O)O[C]1[C]([C][C]2C([C])(C1=O)O2)C(=[C])[C][C][C][O] 464.241018112 CNP0127352 C25H36O8 57.0693:[C4H7+H]+H+;95.0189:[C5H5O2-2H]+;247.0921:[C14H17O4-2H]+;253.1409:[C14H22O4-H]+;265.1407:[C15H22O4-H]+;309.1694:[C17H22O5+2H]+H+ UHFFFAOYSA PCVNWLLLIYHKJV 28.70432193715746 57.0693_26.8;95.0189_22.3;247.0921_19.5;253.1409_23.6;265.1407_38.6;309.1694_18.6 6 27 1952 1952_CNP0127352 0.0034915568785602777 0.4186682405764025 InChI=1S/C24H36N2O5S/c1-4-11-25-22(30)31-20-9-10-23(2)17(13-21(29)26-14-16-6-5-12-32-16)18(28)7-8-19(23)24(20,3)15-27/h4-6,12,17-20,27-28H,1,7-11,13-15H2,2-3H3,(H,25,30)(H,26,29) 1756.0;1001.0;808.0;1056.0;1056.0;1161.0;1492.0 2 57.0693:[C]([C])[C][C];135.0021:[c]1[c][c]sc1[C]N=[C][C];149.0225:[c]1[c][c]sc1[C]N=[C][C][C];247.0921:[c]1[c][c]sc1[C]N=C([C][C]2[C][C][C][C][C]2[C])[O];253.1409:[C]1[C][C]([C]C2([C])[C][C][C](C([C])([C][O])[C]12)O[C][O])[O];265.1407:[c]1[c][c]sc1[C]N=C([C][C]C([C])([C][C])[C][C][C])[O];309.1694:[C](=[C])[C]N=C([O])O[C]1[C][C]C([C])([C][C]C(=[N])[O])[C]C1([C])[C][O] 464.234493252 CNP0208265 C24H36N2O5S 57.0693:[C4H7+H]+H+;135.0021:[C7H6NS-H]+;149.0225:[C8H6NS]+H+;247.0921:[C14H17NOS]+;253.1409:[C14H23O4-2H]+;265.1407:[C15H21NOS+H]+H+;309.1694:[C16H25N2O4]+ UHFFFAOYSA RXKSXUPSFJQPBD 28.57346514746934 57.0693_26.8;135.0021_29.5;149.0225_20.9;247.0921_19.5;253.1409_23.6;265.1407_38.6;309.1694_18.6 7 27 1952 1952_CNP0208265 0.0023156306548257157 0.4175500690268798 InChI=1S/C25H36O8/c1-14(2)12-32-23(27)21-17(26)11-25(5,29)22(24(28)33-13-15(3)4)20(21)16-8-9-18(30-6)19(10-16)31-7/h8-10,14-15,20-22,29H,11-13H2,1-7H3 360.0;696.0;1784.0;1244.0;1672.0;696.0 2 57.0693:[C]([C])([C])[C];95.0189:c([c])(c([c])O[C])[O];247.0921:[c]1[c]c([c]c(c1O[C])O[C])[C][C]C(=O)O[C][C][C];253.1409:[C]([C])([C])[C]OC([C]1[C]([c][c])[C]C([C]C1([C])[O])=O)=O;265.1407:[c]1[c]c([c]c(c1O[C])O[C])[C][C]C(=O)O[C][C]([C])[C];309.1694:[c]1[c]c([c]c(c1O[C])O[C])[C][C](C(=O)O[C][C]([C])[C])[C]([C])[O] 464.241018112 CNP0371312 C25H36O8 57.0693:[C4H9]+;95.0189:[C5H5O2-2H]+;247.0921:[C14H17O4-2H]+;253.1409:[C14H19O4+H]+H+;265.1407:[C15H20O4]+H+;309.1694:[C17H24O5]+H+ UHFFFAOYSA NCTYGLPITBDCSR 28.49715165458249 57.0693_26.8;95.0189_22.3;247.0921_19.5;253.1409_23.6;265.1407_38.6;309.1694_18.6 6 27 1952 1952_CNP0371312 0.0024112486593899055 0.4137162983832983 InChI=1S/C26H32N4O4/c1-34-21-9-7-18(8-10-21)24(31)29-14-17-13-19(16-29)23-12-11-22(25(32)30(23)15-17)28-26(33)27-20-5-3-2-4-6-20/h7-12,17,19-20H,2-6,13-16H2,1H3,(H2,27,28,33) 696.0;305.0;865.0;1365.0;1058.0;1377.0;1449.0;1860.0 2 57.0693:[C][C][C][C];83.084:[C]1[C][C][C][C][C]1;95.0189:[c][c][c][N]C(=[N])[O];149.0225:[c]1[c]c(c(n[c]1)=O)[N]C(=[N])[O];253.1409:[c]1[c]c([c][c][c]1)C(N2[C][C]3[C][C]([C]2)c([c][c])n[C]3)=O;261.1898:[C]1[C][C][C][C]([C]1)N=C([N][c][c][c]c2[C][C][C][C]n2)[O];265.1407:[c]1[c]c([c][c]c1O[C])[C]N2[C][C]3[C][C]([C]2)c([c][c])n[C]3;309.1694:[C]1[C][C][C][C]([C]1)N=[C][N]c2[c][c]c3[C]4[C][C]([C][N][C]4)[C]n3c2=O 464.242355504 CNP0253546 C26H32N4O4 57.0693:[C4H8]+H+;83.084:[C6H11]+;95.0189:[C4H4N2O-H]+;149.0225:[C6H4N3O2-H]+;253.1409:[C16H15N2O+H]+H+;261.1898:[C15H21N3O+H]+H+;265.1407:[C17H19N2O-2H]+;309.1694:[C18H23N4O-2H]+ UHFFFAOYSA RKMZGLXAUVTGBW 28.235502689480786 57.0693_26.8;83.084_18.6;95.0189_22.3;149.0225_20.9;253.1409_23.6;261.1898_24.5;265.1407_38.6;309.1694_18.6 8 27 1952 1952_CNP0253546 0.00230189835131005 0.4109737015931477 InChI=1S/C26H32N4O4/c31-24(17-34-21-9-5-2-6-10-21)29-14-18-13-19(16-29)23-12-11-22(25(32)30(23)15-18)28-26(33)27-20-7-3-1-4-8-20/h2,5-6,9-12,18-20H,1,3-4,7-8,13-17H2,(H2,27,28,33) 696.0;305.0;865.0;1365.0;1058.0;1496.0;1449.0;1860.0 2 57.0693:[C][C][C][C];83.084:[C]1[C][C][C][C][C]1;95.0189:[c][c][c][N]C(=[N])[O];149.0225:[c]1[c]c(c(n[c]1)=O)[N]C(=[N])[O];253.1409:[c]1[c][c][c]c([c]1)O[C][C]N2[C][C]3[C][C]([C]2)c([c])n[C]3;261.1898:[C]1[C][C][C][C]([C]1)N=C([N][c][c][c]c2[C][C][C][C]n2)[O];265.1407:[c]1[c][c][c]c([c]1)O[C][C]N2[C][C]3[C][C]([C]2)c([c][c])n[C]3;309.1694:[C]1[C][C][C][C]([C]1)N=[C][N]c2[c][c]c3[C]4[C][C]([C][N][C]4)[C]n3c2=O 464.2423555040001 CNP0041263 C26H32N4O4 57.0693:[C4H8]+H+;83.084:[C6H11]+;95.0189:[C4H4N2O-H]+;149.0225:[C6H4N3O2-H]+;253.1409:[C16H18N2O-H]+;261.1898:[C15H21N3O+H]+H+;265.1407:[C17H19N2O-2H]+;309.1694:[C18H23N4O-2H]+ UHFFFAOYSA SQJUWBXZDRRHHR 28.048324665924376 57.0693_26.8;83.084_18.6;95.0189_22.3;149.0225_20.9;253.1409_23.6;261.1898_24.5;265.1407_38.6;309.1694_18.6 8 27 1952 1952_CNP0041263 0.002296788222976963 0.3952832870119858 InChI=1S/C25H36O8/c1-11-9-25-22(32-15(5)27)12(2)10-24(25,33-25)21(29)13(3)19(31-14(4)26)16-17(23(16,6)7)20(30-8)18(11)28/h9,12-13,16-20,22,28H,10H2,1-8H3 1156.0;796.0;1156.0;1856.0;796.0;1056.0 2 57.0693:[C]([C])([C])[C];83.084:[C]1[C]([C])C1([C])[C];247.0921:[C]([C])([C]([C]1[C]C1([C])[C])OC([C])=O)C([C]2[C]([C])O2)=O;253.1409:C([C])(=[C])[C]([C]([C]1[C]([C]OC([C])=O)C1([C])[C])O[C])[O];265.1407:C([C])(=[C]C12[C][C]([C])[C]C1(C([C][C])=O)O2)[C]([C]O[C])[O];309.1694:C([C])(=[C])[C]([C]([C]1[C]([C]([C]([C])[C]=O)OC([C])=O)C1([C])[C])O[C])[O] 464.241018112 CNP0181916 C25H36O8 57.0693:[C4H7+H]+H+;83.084:[C6H9+H]+H+;247.0921:[C14H17O4-2H]+;253.1409:[C14H22O4-H]+;265.1407:[C15H21O4]+;309.1694:[C17H26O5-H]+ UHFFFAOYSA VEBAELRAUOUPCY 26.977477941159837 57.0693_26.8;83.084_18.6;247.0921_19.5;253.1409_23.6;265.1407_38.6;309.1694_18.6 6 27 1952 1952_CNP0181916 0.003255585056178833 0.3912827424158948 InChI=1S/C25H36O8/c1-8-12(4)23(29)31-15-10-16(32-17(26)9-11(2)3)25(7)19(15)14(6)20(27)21-18(22(25)28)13(5)24(30)33-21/h8,11,14-16,18-22,27-28H,5,9-10H2,1-4,6-7H3 348.0;796.0;796.0;1256.0;1044.0;720.0 2 57.0693:[C]([C])([C])[C];95.0189:C1(=[C])[C][C]OC1=O;135.0021:C1(=[C])[C]([C]([C])OC1=O)[C][O];253.1409:[C]([C])([C])[C]C(=O)O[C]1[C][C]([C]([C][C])[C]1[C])O[C]=O;265.1407:C1(=[C])[C]2[C]([C]([C]([C])[C]3[C][C][C]C3([C])[C]2[O])[O])OC1=O;309.1694:[C]([C])=C([C])C(=O)O[C]1[C][C](C([C])([C]1)[C][O])OC([C][C]([C])[C])=O 464.241018112 CNP0256529 C25H36O8 57.0693:[C4H9]+;95.0189:[C5H4O2-H]+;135.0021:[C7H5O3-2H]+;253.1409:[C14H21O4]+;265.1407:[C15H20O4]+H+;309.1694:[C17H26O5-H]+ UHFFFAOYSA IQWHMZWVTALWMV 26.704446909644453 57.0693_26.8;95.0189_22.3;135.0021_29.5;253.1409_23.6;265.1407_38.6;309.1694_18.6 6 27 1952 1952_CNP0256529 0.0033886132446388217 0.3867348394114412 InChI=1S/C25H36O8/c1-2-4-15-6-10-18(11-7-15)32-23-25(31)19-13-17(27)9-8-16(19)14-24(30,22(25)29)21(33-23)20(28)5-3-12-26/h2,6-7,10-11,16-17,19-23,26-31H,1,3-5,8-9,12-14H2 1256.0;1492.0;1256.0;2032.0;1256.0;1508.0;696.0 2 57.0693:[C]([C])[C][C];83.084:[C]1[C][C][C][C][C]1;95.0189:[c]([c])c([c])O[C][O];247.0921:[C]([C][C][O])[C]([C]1C([C])([C]([C]([C]([O])O1)[O])[O])[O])[O];253.1409:[C]([C])c1[c][c]c([c][c]1)O[C]O[C][C]([C][C][C][O])[O];265.1407:[C](=[C])[C]c1[c][c]c([c][c]1)O[C]O[C][C]([C][C][C][O])[O];309.1694:[C](=[C])[C]c1[c][c]c([c][c]1)O[C]O[C]([C]([C][C][C][O])[O])[C]([C])[O] 464.2410181119999 CNP0093563 C25H36O8 57.0693:[C4H6+2H]+H+;83.084:[C6H8+2H]+H+;95.0189:[C5H4O2-H]+;247.0921:[C10H17O7-2H]+;253.1409:[C14H18O4+2H]+H+;265.1407:[C15H20O4]+H+;309.1694:[C17H23O5+H]+H+ UHFFFAOYSA SOMAZPKATZSGTL 26.39405950645161 57.0693_26.8;83.084_18.6;95.0189_22.3;247.0921_19.5;253.1409_23.6;265.1407_38.6;309.1694_18.6 7 27 1952 1952_CNP0093563 0.0022917885943408572 0.3779327271819894 InChI=1S/C25H36O8/c1-5-15(2)20(27)33-18-12-23(4,30)22(3,10-8-16-11-19(26)31-13-16)17-7-6-9-24(14-32-24)25(17,18)21(28)29/h11,15,17-18,30H,5-10,12-14H2,1-4H3,(H,28,29) 348.0;796.0;1592.0;1256.0;708.0;808.0 2 57.0693:[C]([C])[C][C];83.084:[C]([C][C]=[C])[C][C];95.0189:[C][C][C]=[C]C(=O)[O];253.1409:[C]1[C][C]C2([C]O2)C3([C]1[C]([C])C([C])([C][C]3)[O])C(=O)[O];265.1407:[C]1[C][C]C2([C]O2)C3([C]1C([C])([C])C([C])([C][C]3)[O])C(=O)[O];309.1694:[C]([C])[C]([C])C(=O)O[C][C]C([C])([C]([C])[C][C]C1=[C]C(=O)O[C]1)[O] 464.2410181119999 CNP0166585 C25H36O8 57.0693:[C4H9]+;83.084:[C6H8+2H]+H+;95.0189:[C5H5O2-2H]+;253.1409:[C14H20O4]+H+;265.1407:[C15H22O4-H]+;309.1694:[C17H26O5-H]+ UHFFFAOYSA HLXRXKZVYFPPMX 25.793328849963096 57.0693_26.8;83.084_18.6;95.0189_22.3;253.1409_23.6;265.1407_38.6;309.1694_18.6 6 27 1952 1952_CNP0166585 0.0032446080939638818 0.3765126019829242 InChI=1S/C25H36O8/c1-12-17(32-13(2)26)11-25(7)19(33-14(3)27)8-15-10-24(6,18(29)9-16(15)28)22(31)21(30)20(12)23(25,4)5/h8,16-19,21,28-30H,9-11H2,1-7H3 1520.0;960.0;1392.0;1056.0;696.0;796.0 2 57.0693:[C]([C])[C][C];83.084:[C]([C])([C])[C]([C])[C];135.115:C=1([C])[C][C][C]([C])C([C])([C])[C]1;253.1409:C=1([C])[C]([C][C]([C])C([C])([C])C1[C]([C]=O)[O])OC([C])=O;265.1407:C=1([C])[C]([C]C([C])([C]OC([C])=O)C([C])([C])[C]1)OC([C])=O;309.1694:C=1([C])[C]([C]C([C])([C]([C])OC([C])=O)C([C])([C])C1[C][O])OC([C])=O 464.241018112 CNP0264625 C25H36O8 57.0693:[C4H6+2H]+H+;83.084:[C6H11]+;135.115:[C10H15]+;253.1409:[C14H20O4]+H+;265.1407:[C15H22O4-H]+;309.1694:[C17H25O5]+ UHFFFAOYSA MCBDWRXWEHGLRG 25.69640748371696 57.0693_26.8;83.084_18.6;135.115_19.5;253.1409_23.6;265.1407_38.6;309.1694_18.6 6 27 1952 1952_CNP0264625 0.0032178346134636815 0.3750579680480753 InChI=1S/C25H36O8/c1-13-11-23(29)24(30,20-14(2)6-7-18(20)17(5)25(23,31)32-12-13)21(27)15(3)8-9-22(28)16(4)10-19(26)33-22/h10-11,14-15,17-18,20,28-31H,6-9,12H2,1-5H3 696.0;696.0;696.0;708.0;696.0;1056.0 2 57.0693:[C][C][C][C];83.084:[C]1[C][C]([C])[C][C]1;95.0189:C1([C])=[C]C(=O)O[C]1;253.1409:[C]1[C][C]([C])[C]2[C]1[C]([C])C3(C([C]=[C][C]O3)([C]2[O])[O])[O];265.1407:[C]1[C][C]([C])[C]2[C]1[C]([C])[C](C([C]=[C][C])(C2([C]=O)[O])[O])[O];309.1694:[C]1[C][C]([C])[C]([C]1)[C](C([C]([C])[C][C]C2(C([C])=[C]C(=O)O2)[O])=O)[O] 464.2410181119999 CNP0126803 C25H36O8 57.0693:[C4H8]+H+;83.084:[C6H10]+H+;95.0189:[C5H3O2]+;253.1409:[C14H20O4]+H+;265.1407:[C15H21O4]+;309.1694:[C17H24O5]+H+ UHFFFAOYSA OGKJIVFGTPXVMT 25.597130949192845 57.0693_26.8;83.084_18.6;95.0189_22.3;253.1409_23.6;265.1407_38.6;309.1694_18.6 6 27 1952 1952_CNP0126803 0.0031143519006898725 0.3710604448367717 InChI=1S/C26H32N4O4/c1-34-21-9-7-20(8-10-21)27-26(33)29-14-17-13-19(16-29)23-12-11-22(25(32)30(23)15-17)28-24(31)18-5-3-2-4-6-18/h7-12,17-19H,2-6,13-16H2,1H3,(H,27,33)(H,28,31) 696.0;1158.0;348.0;1834.0;1156.0;970.0;1306.0;1156.0 2 57.0693:[C][C][C][C];83.084:[C]1[C][C][C][C][C]1;95.0189:c([c])([c])[N]C([N])=O;135.115:[C]1[C][C][C][C]([C]1)[C]=N[c][c];149.0225:[c]1[c]c([c][c]c1[O])[N]C([N])=O;247.0921:[c]1[c]c([c][c]c1O[C])[N]C([N][C][C][C]nc=O)=O;253.1409:[C]1[C][C][C][C]([C]1)[C]=Nc2[c][c]c3[C][C][C][C]n3c2=O;289.223:[C]1[C][C][C][C]([C]1)C(=N[c][c][c]c2[C]3[C][C]([C][N][C]3)[C]n2)[O] 464.242355504 CNP0335194 C26H32N4O4 57.0693:[C4H8]+H+;83.084:[C6H11]+;95.0189:[C4H3N2O]+;135.115:[C9H11N+H]+H+;149.0225:[C7H5N2O2]+;247.0921:[C12H13N3O3]+;253.1409:[C16H18N2O-H]+;289.223:[C17H24N3O+2H]+H+ UHFFFAOYSA ABRNFPCPESDFMT 25.324306122554155 57.0693_26.8;83.084_18.6;95.0189_22.3;135.115_19.5;149.0225_20.9;247.0921_19.5;253.1409_23.6;289.223_45.4 8 27 1952 1952_CNP0335194 0.0022305819167134848 0.3624045867649789 InChI=1S/C26H32N4O4/c1-17(31)28-11-9-21(10-12-28)27-23-7-8-24-20-13-18(15-30(24)26(23)33)14-29(16-20)25(32)19-3-5-22(34-2)6-4-19/h3-8,18,20-21,27H,9-16H2,1-2H3 1058.0;610.0;1148.0;1377.0;1158.0;1860.0 2 57.0693:[C][C][C][C];83.084:[C]1[C][C][C][C][N]1;253.1409:[c]1[c]c([c][c][c]1)C(N2[C][C]3[C][C]([C]2)c([c][c])n[C]3)=O;261.1898:[c]1[c]c(c(n2[C][C]3[C][C]([C][N][C]3)c12)=O)[N][C]([C])[C][C];265.1407:[c]1[c]c([c][c]c1O[C])[C]N2[C][C]3[C][C]([C]2)c([c][c])n[C]3;309.1694:[c]1[c]c([c][c]c1O[C])[C]N2[C][C]3[C][C]([C]2)c4[c][c][c]c(n4[C]3)=O 464.242355504 CNP0179132 C26H32N4O4 57.0693:[C4H7+H]+H+;83.084:[C5H9N]+;253.1409:[C16H15N2O+H]+H+;261.1898:[C15H20N3O+2H]+H+;265.1407:[C17H19N2O-2H]+;309.1694:[C19H19N2O2+H]+H+ UHFFFAOYSA KSEUYHXTRDGPMH 24.73355708795984 57.0693_26.8;83.084_18.6;253.1409_23.6;261.1898_24.5;265.1407_38.6;309.1694_18.6 6 27 1952 1952_CNP0179132 0.002214537352785618 0.3578803080909682 InChI=1S/C26H32N4O4/c1-33-23-10-9-18(16-24(23)34-2)11-14-27-25(31)8-5-13-28-26(32)30-15-12-20-19-6-3-4-7-21(19)29-22(20)17-30/h3-4,6-7,9-10,16,29H,5,8,11-15,17H2,1-2H3,(H,27,31)(H,28,32) 708.0;1730.0;1784.0;1729.0;613.0 2 83.084:[C]1[C][c][c][C][N]1;95.0189:c([c])(c([c])O[C])[O];253.1409:[C]([C][C]N=[C][O])C(=N[C][C]c([c][c])[c][c]O[C])[O];265.1407:[C]([C][C][N])C(=N[C][C]c1[c][c]c(c([c]1)O[C])O[C])[O];309.1694:[c]1[c][c]c2c3[C][C]N([C]c3nc2[c]1)C(=N[C][C][C][C]=N[C][C])[O] 464.2423555040001 CNP0395173 C26H32N4O4 83.084:[C5H6N+2H]+H+;95.0189:[C5H5O2-2H]+;253.1409:[C13H18N2O3+2H]+H+;265.1407:[C14H20N2O3]+H+;309.1694:[C18H21N4O]+ UHFFFAOYSA IQIYZHYRIJBLEF 24.42478200907804 83.084_18.6;95.0189_22.3;253.1409_23.6;265.1407_38.6;309.1694_18.6 5 27 1952 1952_CNP0395173 0.002195136611913356 0.3504066387902201 InChI=1S/C25H36O8/c1-13-16-10-18(28)33-25(16,30-6)11-17-19(13)20(29)21(32-15(3)27)22-23(4,12-31-14(2)26)8-7-9-24(17,22)5/h10,13,17,19-22,29H,7-9,11-12H2,1-6H3 1144.0;796.0;1056.0;1056.0;796.0;1156.0 2 57.0693:[C]([C])[C][C];83.084:[C]([C][C])[C]([C])[C];95.0189:[C]1=[C]C(=O)O[C]1[C];253.1409:[C]1[C][C][C]([C])[C]([C]OC([C])=O)C1([C])[C]OC([C])=O;265.1407:[C]1[C][C][C]([C])[C]([C]([C])OC([C])=O)C1([C])[C]OC([C])=O;309.1694:[C]1[C][C]C2([C])[C][C][C]([C]([C]2C1([C])[C]OC([C])=O)OC([C])=O)[O] 464.2410181119999 CNP0212785 C25H36O8 57.0693:[C4H7+H]+H+;83.084:[C6H11]+;95.0189:[C5H2O2]+H+;253.1409:[C14H22O4-H]+;265.1407:[C15H22O4-H]+;309.1694:[C17H26O5-H]+ UHFFFAOYSA HDDNZVWBRRAOGK 23.914715544531703 57.0693_26.8;83.084_18.6;95.0189_22.3;253.1409_23.6;265.1407_38.6;309.1694_18.6 6 27 1952 1952_CNP0212785 0.0030023564698495155 0.3503799983706765 InChI=1S/C25H36O8/c1-12-15-10-18(28)33-25(15,30-7)11-16-19(12)20(29)21(32-14(3)27)22-23(4,5)17(31-13(2)26)8-9-24(16,22)6/h10,12,16-17,19-22,29H,8-9,11H2,1-7H3 1156.0;796.0;1056.0;1056.0;796.0;1156.0 2 57.0693:[C]([C])([C])[C];83.084:[C][C][C][C]([C])[C];95.0189:[C]1=[C]C(=O)O[C]1[C];253.1409:[C]1[C][C](C([C])([C])[C]([C]OC([C])=O)[C]1[C])OC([C])=O;265.1407:[C]1[C][C](C([C])([C])[C]([C]([C])OC([C])=O)[C]1[C])OC([C])=O;309.1694:[C]1[C][C](C([C])([C])[C]2[C]([C]([C][C]C12[C])[O])OC([C])=O)OC([C])=O 464.2410181119999 CNP0087195 C25H36O8 57.0693:[C4H7+H]+H+;83.084:[C6H11]+;95.0189:[C5H2O2]+H+;253.1409:[C14H22O4-H]+;265.1407:[C15H22O4-H]+;309.1694:[C17H26O5-H]+ UHFFFAOYSA MIFAMIONJNEQDA 23.912897376766477 57.0693_26.8;83.084_18.6;95.0189_22.3;253.1409_23.6;265.1407_38.6;309.1694_18.6 6 27 1952 1952_CNP0087195 0.003002311089790176 0.3503184836950715 InChI=1S/C26H32N4O4/c1-5-12-13-10-16-21-26(14-8-6-7-9-15(14)27(21)2)11-17(18(13)22(26)31)30(16)20(12)19-23(32)28(3)25(34)29(4)24(19)33/h6-9,12-13,16-18,20-22,31-32H,5,10-11H2,1-4H3 1101.0;1349.0;1349.0;1477.0;1113.0;753.0;1201.0 2 57.0693:[C]([C])[C][C];83.084:[C]([C])[C][C][C][C];95.0189:n([C])([c])c(n[C])=O;149.0225:[C]c1[c]n([C])c(n([C])c1=O)=O;253.1409:[c]1[c][c]c2c([c]1)N([C])[C]3[C]4[C][C][C]5[C]([C]C23[C]5[O])[N]4;265.1407:[c]1[c][c]c2c([c]1)N([C])[C]3[C]4[C][C]([C])[C]5[C]([C]C23[C]5[O])[N]4;309.1694:[c]1[c][c]c2c([c]1)N([C])[C]3[C]4[C][C][C]5[C]([C]C23[C]5[O])N4[C][c][c][O] 464.242355504 CNP0373725 C26H32N4O4 57.0693:[C4H7+H]+H+;83.084:[C6H10]+H+;95.0189:[C4H5N2O-2H]+;149.0225:[C7H6N2O2-H]+;253.1409:[C16H18N2O-H]+;265.1407:[C17H19N2O-2H]+;309.1694:[C19H20N2O2]+H+ UHFFFAOYSA UKLCINOAQAXOCP 23.90869909452505 57.0693_26.8;83.084_18.6;95.0189_22.3;149.0225_20.9;253.1409_23.6;265.1407_38.6;309.1694_18.6 7 27 1952 1952_CNP0373725 0.002180064599681125 0.3454983568352425 InChI=1S/C26H32N4O4/c1-32-21-9-5-4-8-20(21)29-10-12-30(13-11-29)24-25(31)23(22-16-33-26(24)34-22)28-15-17-14-27-19-7-3-2-6-18(17)19/h2-9,14,22-28,31H,10-13,15-16H2,1H3 1115.0;1306.0;1834.0;1934.0;1529.0;1529.0 2 83.084:[C]([C])N([C][C])[C];135.115:[c]([c][c][c]N([C][C])[C][C])[c];247.0921:c1([c]n[c]c1[c])[C][N][C]2[C]3[C]O[C]([C]([C]2[O])[N])O3;253.1409:[C]1[C]N([C][C]N1[C]2[C]([C]([C]3[C]O[C]2O3)[N])[O])[c][c];265.1407:[c]([c])[c]N1[C][C]N([C][C]1)[C]2[C]([C]([C]3[C]O[C]2O3)[N])[O];309.1694:[c]1[c][c]c(c([c]1)O[C])[N][C][C][N][C]2[C]([C]([C]3[C]O[C]2O3)[N])[O] 464.242355504 CNP0360170 C26H32N4O4 83.084:[C5H9N]+;135.115:[C9H12N]+H+;247.0921:[C12H14N3O3-H]+;253.1409:[C12H18N3O3]+H+;265.1407:[C13H19N3O3]+;309.1694:[C15H20N3O4+2H]+H+ UHFFFAOYSA OMVWJCQXNOWGSU 23.57973283081685 83.084_18.6;135.115_19.5;247.0921_19.5;253.1409_23.6;265.1407_38.6;309.1694_18.6 6 27 1952 1952_CNP0360170 0.0021925338794735834 0.3318464754386213 InChI=1S/C25H36O8/c1-6-31-25-13-17-15(14(2)16(25)12-19(26)33-25)8-9-18-23(17)10-7-11-24(18,20(27)28-3)22(30-5)32-21(23)29-4/h12,14-15,17-18,21-22H,6-11,13H2,1-5H3 1492.0;796.0;1392.0;1056.0;1404.0;1056.0 2 57.0693:[C]([C])[C][C];83.084:[C][C][C]([C][C])[C];95.0189:[C]1=[C]C(=O)O[C]1[C];253.1409:[C]1[C][C][C][C]2[C][C][C]C([C]12)(C(=O)O[C])[C](O[C])[O];265.1407:[C]1[C][C][C]C23[C][C][C]C([C]12)([C]=O)[C](O[C])O[C]3O[C];309.1694:[C]1[C][C][C]([C])C23[C][C][C]C([C]12)(C(=O)O[C])[C](O[C])O[C]3O[C] 464.2410181119999 CNP0077711 C25H36O8 57.0693:[C4H7+H]+H+;83.084:[C6H10]+H+;95.0189:[C5H3O2]+;253.1409:[C14H20O4]+H+;265.1407:[C15H20O4]+H+;309.1694:[C17H26O5-H]+ UHFFFAOYSA DWKJKUNLLVLOGB 22.64801286861792 57.0693_26.8;83.084_18.6;95.0189_22.3;253.1409_23.6;265.1407_38.6;309.1694_18.6 6 27 1952 1952_CNP0077711 0.0031302284820586804 0.3240977854199166 InChI=1S/C25H36O8/c1-13(26)18-8-11-25(31)23(18,5)21(33-15(3)28)19(32-14(2)27)20-22(4)9-7-17(29)12-16(22)6-10-24(20,25)30/h6,17-21,29-31H,7-12H2,1-5H3 1256.0;1592.0;1256.0;696.0;1056.0 2 57.0693:[C][C][C][C];83.084:[C][C]=[C][C]([C])[C];253.1409:[C]1[C][C]([C]C2=[C][C][C]([C]([C]OC([C])=O)C12[C])[O])[O];265.1407:[C]1[C][C]([C]C2=[C][C][C]([C]([C][C]OC([C])=O)C12[C])[O])[O];309.1694:[C]1[C][C][C]C2=[C][C][C]([C]([C]([C]OC([C])=O)OC([C])=O)C12[C])[O] 464.241018112 CNP0398347 C25H36O8 57.0693:[C4H6+2H]+H+;83.084:[C6H8+2H]+H+;253.1409:[C14H20O4]+H+;265.1407:[C15H21O4]+;309.1694:[C17H22O5+2H]+H+ UHFFFAOYSA ADRVGPUVQBLXQW 22.11917666197569 57.0693_26.8;83.084_18.6;253.1409_23.6;265.1407_38.6;309.1694_18.6 5 27 1952 1952_CNP0398347 0.0030219503676395297 0.3107233744098345 InChI=1S/C25H36O8/c1-5-25(4)10-8-12-13-7-6-9-24(2,3)16(13)18(28)21(15(12)22(25)31)33-23-20(30)19(29)17(27)14(11-26)32-23/h5,14,17,19-20,22-23,26-31H,1,6-11H2,2-4H3 696.0;696.0;1920.0;1920.0;1224.0;908.0;2020.0 2 57.0693:[C]([C])([C])[C];83.084:[C](=[C])[C]([C])[C][C];135.115:[C]([C])C([C])([C])[c]c([C])[c][C];215.1821:[C](=[C])[C]([C])[C][C]c(c1[C][C][C]C([C])([C])[c]1)[c];244.1826:[C](=[C])C1([C])[C][C]c(c2[C][C][C]C([C])([C])[c]2)[c][C]1[O];261.1898:[C]1[C][C]C([C])([C])c2c1c3[C][C][C]([C])[C](c3[c]c2[O])[O];263.2057:[C](=[C])C([C])([C][C][c]c([C])c([c][O])C([C])([C])[C][C])[C][O] 464.241018112 CNP0297658 C25H36O8 57.0693:[C4H8]+H+;83.084:[C6H10]+H+;135.115:[C10H14]+H+;215.1821:[C16H22]+H+;244.1826:[C17H24O]+;261.1898:[C17H22O2+2H]+H+;263.2057:[C17H25O2+H]+H+ UHFFFAOYSA GQECNZJTMLRIAM 21.206393627995418 57.0693_26.8;83.084_18.6;135.115_19.5;215.1821_22.3;244.1826_23.2;261.1898_24.5;263.2057_25.0 7 27 1952 1952_CNP0297658 0.0021430049256697544 0.3045697183467012 InChI=1S/C31H32N2O2/c32-27-3-1-2-4-28(27)33-30(35)12-7-19-5-8-22(9-6-19)23-10-11-29(34)26(18-23)31-24-14-20-13-21(16-24)17-25(31)15-20/h1-12,18,20-21,24-25,31,34H,13-17,32H2,(H,33,35) 1756.0;908.0;1392.0;1672.0;348.0;1629.0;2648.0 2 57.0693:[C]([C])([C])[C];83.084:[C]([C])([C][C][C])[C];95.0189:c([c])([c]N=[C][O])[N];135.115:[C]12[C][C]3[C][C]([C]1)[C][C]([C]2)[C]3;247.0921:[c]1[c][c][c]c([c]1)N=C([C]=[C]c2[c][c]c([c][c]2)-[c][c])[O];265.1407:[c]([c])c(c([c])[N])N=C([C]=[C]c1[c][c]c([c][c]1)-c([c])[c])[O];309.1694:[c]1[c]c([c][c]c1-c2[c][c][c]c([c]2)[C]3[C]4[C][C]5[C][C]([C]4)[C][C]3[C]5)[C]=[C] 464.246378264 CNP0000688 C31H32N2O2 57.0693:[C4H7+H]+H+;83.084:[C6H10]+H+;95.0189:[C4H4N2O-H]+;135.115:[C10H15]+;247.0921:[C17H11NO+H]+H+;265.1407:[C17H14N2O+2H]+H+;309.1694:[C24H23-2H]+ UHFFFAOYSA XSJFXZRWZAIXND 20.786416041906303 57.0693_26.8;83.084_18.6;95.0189_22.3;135.115_19.5;247.0921_19.5;265.1407_38.6;309.1694_18.6 7 27 1952 1952_CNP0000688 0.00209424417542561 0.3004487373792906 InChI=1S/C25H36O8/c1-12(2)15(26)7-8-22(3)9-10-23(4)14(18(22)28)6-5-13-16-19(23)33-21-25(16,31)20(29)24(30,11-32-21)17(13)27/h5,12,14,16-17,19-21,27,29-31H,6-11H2,1-4H3 1144.0;1504.0;1044.0;1392.0;1404.0 2 57.0693:[C]([C])([C])[C];83.084:[C]([C])[C]([C])[C][C];261.1898:[C]([C]=[C])[C](C(C([C])([C][C]C([C]([C])[C])=O)[C])=O)[C]([C])[C];263.2057:[C]([C]C([C]([C])[C])=O)C1([C])[C][C]C([C])([C]([C])C1=O)[C][C];289.223:[C]([C]C([C]([C])[C])=O)C1([C])[C][C]C([C])([C]([C])C1=O)[C][C][C]=[C] 464.241018112 CNP0271345 C25H36O8 57.0693:[C4H7+H]+H+;83.084:[C6H11]+;261.1898:[C17H25O2]+;263.2057:[C17H26O2]+H+;289.223:[C19H27O2+H]+H+ UHFFFAOYSA HVLLJUVTXKLMKW 20.505165412807767 57.0693_26.8;83.084_18.6;261.1898_24.5;263.2057_25.0;289.223_45.4 5 27 1952 1952_CNP0271345 0.003034468381366644 0.2958862468310306 InChI=1S/C26H32N4O4/c1-16(31)28-19-7-8-22-18(12-19)13-21(26(33)27-9-4-10-34-2)25-20-11-17(15-30(22)25)14-29-23(20)5-3-6-24(29)32/h3,5-8,12,17,20-21,25H,4,9-11,13-15H2,1-2H3,(H,27,33)(H,28,31) 1406.0;1365.0;1449.0;1201.0;1101.0 2 57.0693:[C]([C])([C])[C];83.084:[C]1[C][C][C][N][C]1;253.1409:[c]1[c]c([c]c2[C][C][C]3[C][C][C]([C])[C]N3c12)N=C([C])[O];265.1407:[c]1[c][c]c(n2[C][C]3[C][C](c12)[C]N([C]3)c4[c][c][c][c][c]4)=O;309.1694:[c]([c])c1[C]2[C][C]([C]n1)[C]N3c4[c][c]c([c]c4[C][C][C]23)N=C([C])[O] 464.242355504 CNP0367923 C26H32N4O4 57.0693:[C4H7+H]+H+;83.084:[C5H7N+H]+H+;253.1409:[C16H19N2O-2H]+;265.1407:[C17H15N2O+H]+H+;309.1694:[C19H21N3O+H]+H+ UHFFFAOYSA PWSMVOAPSOROPY 20.193782432128643 57.0693_26.8;83.084_18.6;253.1409_23.6;265.1407_38.6;309.1694_18.6 5 27 1952 1952_CNP0367923 0.0020987514702776678 0.2763523639914397 InChI=1S/C26H32N4O4/c1-16(23(31)27-13-11-17-7-5-4-6-8-17)30-24(32)26(2)22-19(12-14-29(26)25(30)33)20-15-18(34-3)9-10-21(20)28-22/h7,9-10,15-16,28H,4-6,8,11-14H2,1-3H3,(H,27,31) 696.0;448.0;708.0;1549.0;1813.0;1306.0 2 57.0693:[C][C][C][C];83.084:[C]1[C][C][C][C]=[C]1;135.115:[C]1[C][C][C]C(=[C]1)[C][C]N=[C];247.0921:[C]([C])=[C][C][C]N=C([C]([C])N1C([C]([C])[N]C1=O)=O)[O];253.1409:[C]([C])[C][C][C]N=C([C]([C])N1C([C]([C])[N]C1=O)=O)[O];265.1407:[C]([C])[C]C(=[C][C])[C][C]N=C([C]([C])N([C]=O)C([N])=O)[O] 464.24235550399993 CNP0421982 C26H32N4O4 57.0693:[C4H8]+H+;83.084:[C6H9+H]+H+;135.115:[C9H12N]+H+;247.0921:[C12H15N3O3-2H]+;253.1409:[C12H16N3O3+2H]+H+;265.1407:[C13H18N3O3]+H+ UHFFFAOYSA WMYQFZTYYJFAAC 18.860624894926 57.0693_26.8;83.084_18.6;135.115_19.5;247.0921_19.5;253.1409_23.6;265.1407_38.6 6 27 1952 1952_CNP0421982 0.0020679820631631382 0.2754612599833144 InChI=1S/C26H32N4O4/c1-27-20-8-6-17-14-23(32-2)25(33-3)26(34-4)24(17)18-7-9-21(22(31)15-19(18)20)29-10-5-12-30-13-11-28-16-30/h7,9,11,13-16,20,27H,5-6,8,10,12H2,1-4H3,(H,29,31) 1001.0;1629.0;1784.0;2648.0;1256.0;1539.0;2122.0 2 83.084:[C]([C][C])[N][c][c];95.0189:c([c])([c]O[C])O[C];135.115:[C]1[C]c([c])[c]-[c][c][C]1[N][C];149.0225:[c]1[c]c(c(c([c]1)O[C])O[C])[O];253.1409:[c]1[c][c]c([c][c]c1[N][C][C][C]n2[c][c]n[c]2)[C][N][C];261.1898:[C]([C])[C](c1[c]c(c([c][c][c]1)[N][C][C][C]n[c])=O)[N][C];309.1694:[C]1[C][c][c]-c2[c][c]c(c([c]c2[C]1[N])=O)[N][C][C][C]n3[c][c]n[c]3 464.24235550399993 CNP0391705 C26H32N4O4 83.084:[C5H8N]+H+;95.0189:[C5H5O2-2H]+;135.115:[C9H10N+2H]+H+;149.0225:[C8H7O3-2H]+;253.1409:[C15H18N4-H]+;261.1898:[C15H20N3O+2H]+H+;309.1694:[C18H19N4O+H]+H+ UHFFFAOYSA QZEAXKCMXUJNPH 18.79980841339904 83.084_18.6;95.0189_22.3;135.115_19.5;149.0225_20.9;253.1409_23.6;261.1898_24.5;309.1694_18.6 7 27 1952 1952_CNP0391705 0.002040895636049843 0.2684296242423003 InChI=1S/C25H37ClN2O4/c1-15(24(31)27-13-17-7-5-6-8-19(17)26)18-9-11-25(3)12-10-20(28-21(29)14-32-4)16(2)22(25)23(18)30/h5-8,15-16,18,20,22-23,30H,9-14H2,1-4H3,(H,27,31)(H,28,29) 1101.0;1309.0;1201.0;1201.0;908.0;710.0 2 57.0693:[C]([C])[C][C];83.084:[C][C][C]([C][C])[N];135.115:[C]([C])C1([C])[C][C][C][C]([C])[C]1;176.0144:[c]1[c][c]c([C]N=[C][C][C])c([c]1)Cl;253.2001:[C]1[C][C]([C]([C])C(=[N])[O])[C]([C]2[C]([C])[C][C][C]C12[C])[O];309.1694:[C]1[C][C]([C]([C])[C]([C]([C][C]([C])C(=[N])[O])[O])[C]1[C])N=C([C]O[C])[O] 464.244185344 CNP0260725 C25H37ClN2O4 57.0693:[C4H7+H]+H+;83.084:[C5H9N]+;135.115:[C10H17-2H]+;176.0144:[C10H9ClN-2H]+;253.2001:[C15H25NO2+H]+H+;309.1694:[C16H27N2O4-2H]+ UHFFFAOYSA PKKCDUIOERLIKX 18.319910061188345 57.0693_26.8;83.084_18.6;135.115_19.5;176.0144_19.5;253.2001_23.2;309.1694_18.6 6 27 1952 1952_CNP0260725 0.0020421582724070553 0.2512138845281211 InChI=1S/C26H32N4O4/c1-34-21-9-7-18(8-10-21)25(32)29-14-17-13-19(16-29)24-22(11-12-23(31)30(24)15-17)28-26(33)27-20-5-3-2-4-6-20/h7-12,17,19-20H,2-6,13-16H2,1H3,(H2,27,28,33) 696.0;305.0;865.0;1365.0;1058.0;1449.0 2 57.0693:[C][C][C][C];83.084:[C]1[C][C][C][C][C]1;95.0189:[c][c][c][N]C(=[N])[O];149.0225:[c]1[c]c([c]nc1=O)[N]C(=[N])[O];261.1898:[C]1[C][C][C][C]([C]1)N=C([N]c([c][c])c2[C][C][C][C]n2)[O];309.1694:[C]1[C][C][C][C]([C]1)N=[C][N]c2[c][c]c(n3[C][C]4[C][C]([C][N][C]4)c23)=O 464.24235550399993 CNP0077454 C26H32N4O4 57.0693:[C4H8]+H+;83.084:[C6H11]+;95.0189:[C4H4N2O-H]+;149.0225:[C6H4N3O2-H]+;261.1898:[C15H21N3O+H]+H+;309.1694:[C18H23N4O-2H]+ UHFFFAOYSA HFEYGANDTKJBKW 17.14496223607087 57.0693_26.8;83.084_18.6;95.0189_22.3;149.0225_20.9;261.1898_24.5;309.1694_18.6 6 27 1952 1952_CNP0077454 0.00202307098488268 0.2231514792084825 InChI=1S/C25H36O8/c1-13(2)7-9-15-11-17(12-16(18(15)26)10-8-14(3)4)25(30)33-24-20(28)22(31-5)19(27)23(32-6)21(24)29/h7-8,11-12,19-24,26-29H,9-10H2,1-6H3 448.0;1324.0;1920.0;1303.0;1044.0;2120.0 2 57.0693:C([C])([C])=[C];83.084:[C]([C]=C([C])[C])[c];95.0189:c([c])([c])C(=O)O[C];244.1826:[C]([C]=C([C])[C])c1[c]c([c]c([C][C]=C([C])[C])c1[O])[C];247.0921:[C]([C]=C([C])[C])c1[c]c([c][c]c1[O])C(=O)O[C][C][O];253.1409:[C]([C]=C([C])[C])[c][c]c([c])C(=O)O[C][C]([C]O[C])[O] 464.241018112 CNP0248837 C25H36O8 57.0693:[C4H7+H]+H+;83.084:[C6H9+H]+H+;95.0189:[C5H3O2]+;244.1826:[C17H21O+2H]+H+;247.0921:[C14H15O4]+;253.1409:[C14H18O4+2H]+H+ UHFFFAOYSA BJMIDAFUJXAPAF 15.229746123067134 57.0693_26.8;83.084_18.6;95.0189_22.3;244.1826_23.2;247.0921_19.5;253.1409_23.6 6 27 1952 1952_CNP0248837 0.002021286159773875 0.2098972409960651 InChI=1S/C25H36O8/c1-17(2)6-5-14-31-23-8-4-7-21(33-23)22(30-3)16-19(24(27)28)13-15-32-25(29)18-9-11-20(26)12-10-18/h7,9-12,17,19,22-23,26H,4-6,8,13-16H2,1-3H3,(H,27,28) 348.0;1584.0;1320.0;908.0 2 57.0693:[C]([C])([C])[C];95.0189:[c][c]c([c])C(=O)[O];247.0921:[c]1[c]c([c][c]c1[O])C(=O)O[C][C][C][C][C]([C])O[C];265.1407:[C]([C][C]O[C]1[C][C][C]=C([C][C][C]C(=O)[O])O1)[C]([C])[C] 464.241018112 CNP0430651 C25H36O8 57.0693:[C4H9]+;95.0189:[C5H3O2]+;247.0921:[C14H15O4]+;265.1407:[C15H23O4-2H]+ UHFFFAOYSA KDBNLPAHHNFRPZ 14.32516469817242 57.0693_26.8;95.0189_22.3;247.0921_19.5;265.1407_38.6 4 27 1952 1952_CNP0430651 0.0022707335489724595 0.1989234565620325 InChI=1S/C25H36O8/c1-12(26)5-6-14-15-7-8-16-23-11-32-25(31,24(16,19(14)28)20(15)29)21(30)18(23)22(3,4)10-9-17(23)33-13(2)27/h14-18,20-21,29-31H,5-11H2,1-4H3 696.0;1056.0;1056.0;1244.0;1504.0 2 57.0693:[C]([C])([C])[C];83.084:[C]([C][C])[C]([C])[C];95.0189:[C]([C][C]=O)[C][C]=O;253.1409:[C]1[C][C](C([C][O])([C][C])[C]([C][O])C1([C])[C])OC([C])=O;309.1694:[C]1[C][C][C]([C]2[C]1C34[C]OC2([C]([C]4C([C])([C])[C][C][C]3[O])[O])[O])[O] 464.241018112 CNP0288731 C25H36O8 57.0693:[C4H8]+H+;83.084:[C6H11]+;95.0189:[C5H5O2-2H]+;253.1409:[C14H22O4-H]+;309.1694:[C17H25O5]+ UHFFFAOYSA RJIUKEYBZKVRSF 13.57622074524688 57.0693_26.8;83.084_18.6;95.0189_22.3;253.1409_23.6;309.1694_18.6 5 27 1952 1952_CNP0288731 0.002298275556820273 0.1156007148561086 InChI=1S/C25H36O8/c1-2-3-15-4-8-19(9-5-15)32-23-25(31)18(11-13-27)14-17-7-6-16(10-12-26)20(28)21(33-23)24(17,30)22(25)29/h2,4-5,8-9,16-18,20-23,26-31H,1,3,6-7,10-14H2 1144.0;2032.0;1492.0 2 57.0693:[C][C][C][C];95.0189:[c]([c])c([c])O[C][O];265.1407:[C](=[C])[C]c1[c][c]c([c][c]1)O[C]O[C][C]([C][C][C][O])[O] 464.2410181119999 CNP0101293 C25H36O8 57.0693:[C4H7+H]+H+;95.0189:[C5H4O2-H]+;265.1407:[C15H19O4+H]+H+ UHFFFAOYSA YQBCDTOOHKWMQI 7.889571447827026 57.0693_26.8;95.0189_22.3;265.1407_38.6 3 27 1952 1952_CNP0101293 0.0018296877605256574 0.0962089906273413 InChI=1S/C29H33FO4/c1-26-10-9-21(32)12-19(26)7-8-22-23-13-20-11-17-5-3-4-6-18(17)14-28(20,25(34)16-31)27(23,2)15-24(33)29(22,26)30/h3-6,9-10,12,20,22-24,31,33H,7-8,11,13-16H2,1-2H3 2120.0;1392.0 2 83.084:[C][C][C][C]([C])[C];309.1694:[c]1[c][c]c([C][C][C][C][C]2[C][C]C3=[C]C([C]=[C]C3([C])[C]2F)=O)[c][c]1 464.236287756 CNP0336750 C29H33FO4 83.084:[C6H8+2H]+H+;309.1694:[C21H21FO]+H+ UHFFFAOYSA IAHHOCLLSLZUNW 6.56611601772997 83.084_18.6;309.1694_18.6 2 27 1952 1952_CNP0336750 0.0018384714672329777 1.0 InChI=1S/C21H28O6/c1-12-7-6-8-13(2)10-17-19(15(4)21(24)27-17)16(9-12)26-20(23)14(3)18(11-22)25-5/h7,10,16-19,22H,3-4,6,8-9,11H2,1-2,5H3 708.0;1244.0;696.0;796.0;960.0;696.0;720.0;1056.0;820.0;1404.0;1592.0;1056.0;348.0;1651.0 2 91.0539:[C]([C][C]C([C])=[C])=[C];95.0184:C1(=[C])[C][C]OC1=O;95.0845:[C]([C][C][C][C])=[C][C];109.1:[C]([C][C]C([C])=[C])=[C][C];113.0594:C(=[C])([C]([C])O[C])[C]=O;125.0216:C1(=[C])[C]([C][O])[C]OC1=O;129.0179:C(=[C])([C]([C][O])[O])C(=O)[O];201.0717:C(=[C])([C]([C][O])O[C])C(=O)O[C][C][C][O];231.0824:C(=[C])([C]([C][O])O[C])C(=O)O[C][C][C]O[C]=O;250.0863:C(=[C])([C]([C])O[C])C(=O)O[C]([C])[C]1C(=[C])C(=O)O[C]1;301.1409:[C]=1[C][C]C([C])=[C][C]2[C](C(=[C])C(=O)O2)[C]([C]C1[C])OC([C]=[C])=O;309.2021:[C]=1[C][C]C([C])=[C][C]([C][C]([C]C1[C])O[C]C(=[C])[C]([C][O])O[C])[O];349.1884:[C]=1[C][C]C([C])=[C][C]([C]([C]=[C])[C]([C]C1[C])OC(C(=[C])[C]([C][O])O[C])=O)[O];351.1887:[C]=1[C][C]C([C])=[C][C]([C][C]([C]C1[C])OC(C(=[C])[C]([C][O])O[C])=O)O[C]=O 376.188588616 CNP0307110 C21H28O6 91.0539:[C7H9-2H]+;95.0184:[C5H4O2-H]+;95.0845:[C7H11]+;109.1:[C8H12]+H+;113.0594:[C6H8O2]+H+;125.0216:[C6H5O3]+;129.0179:[C5H6O4-H]+;201.0717:[C9H12O5]+H+;231.0824:[C10H12O6+2H]+H+;250.0863:[C13H14O5]+;301.1409:[C18H21O4]+;309.2021:[C18H26O4+2H]+H+;349.1884:[C20H28O5]+H+;351.1887:[C19H26O6]+H+ UHFFFAOYSA YPQOLUGHCAWRBO 97.11931500670065 91.0539_16.8;95.0184_27.5;95.0845_30.3;109.1_15.7;113.0594_22.1;125.0216_22.1;129.0179_21.8;201.0717_14.3;231.0824_20.3;250.0863_19.3;301.1409_53.5;309.2021_14.6;349.1884_20.0;351.1887_16.1 14 34 1866 1866_CNP0307110 1.0 0.912457006327452 InChI=1S/C21H28O6/c1-13-6-5-7-14(2)11-18(19-15(3)20(23)26-17(19)10-13)27-21(24)16(8-9-22)12-25-4/h7-8,10,17-19,22H,3,5-6,9,11-12H2,1-2,4H3 708.0;1244.0;696.0;796.0;960.0;696.0;720.0;1056.0;820.0;1404.0;1592.0;1044.0;696.0;1651.0 2 91.0539:[C]([C][C]=[C][C])[C]=[C];95.0184:C1(=[C])[C][C]OC1=O;95.0845:[C]([C][C]=[C][C])[C][C];109.1:[C]([C][C]=[C][C])C([C])=[C];113.0594:[C][C]=C([C]O[C])[C]=O;125.0216:C1(=[C])[C]([C]OC1=O)[C][O];129.0179:[C]([C]=C([C][O])C(=O)[O])[O];201.0717:[C]([C]=C([C]O[C])C(=O)O[C][C][C][O])[O];231.0824:[C]([C]=C([C]O[C])C(=O)O[C][C][C]O[C]=O)[O];250.0863:[C]([C]=[C]C(=O)O[C][C]1C(=[C])C(=O)O[C]1[C]=[C][C])[O];301.1409:[C]1[C][C]=C([C])[C][C]([C]2C(=[C])C(=O)O[C]2[C]=C1[C])OC([C]=[C])=O;309.2021:[C]1[C][C]=C([C])[C][C]([C][C]([C]=C1[C])[O])O[C]C(=[C][C][O])[C]O[C];349.1884:[C]1[C][C]=C([C])[C][C]([C]([C]=[C])[C]([C]=C1[C])[O])OC(C(=[C][C][O])[C]O[C])=O;351.1887:[C]1[C][C]=C([C])[C][C]([C][C]([C]=C1[C])O[C]=O)OC(C(=[C][C][O])[C]O[C])=O 376.188588616 CNP0129209 C21H28O6 91.0539:[C7H9-2H]+;95.0184:[C5H4O2-H]+;95.0845:[C7H11]+;109.1:[C8H12]+H+;113.0594:[C6H8O2]+H+;125.0216:[C6H5O3]+;129.0179:[C5H6O4-H]+;201.0717:[C9H12O5]+H+;231.0824:[C10H12O6+2H]+H+;250.0863:[C13H13O5]+H+;301.1409:[C18H20O4]+H+;309.2021:[C18H26O4+2H]+H+;349.1884:[C20H28O5]+H+;351.1887:[C19H26O6]+H+ UHFFFAOYSA OTWFEXKPUVHGDY 88.61719942758684 91.0539_16.8;95.0184_27.5;95.0845_30.3;109.1_15.7;113.0594_22.1;125.0216_22.1;129.0179_21.8;201.0717_14.3;231.0824_20.3;250.0863_19.3;301.1409_53.5;309.2021_14.6;349.1884_20.0;351.1887_16.1 14 34 1866 1866_CNP0129209 0.0028839626176274673 0.8538663231171788 InChI=1S/C21H28O6/c1-13-5-4-6-14(2)10-19-20(15(3)21(25)27-19)18(9-13)26-12-17(24)16(11-23)7-8-22/h5,7,10,18-20,22-23H,3-4,6,8-9,11-12H2,1-2H3 708.0;1244.0;696.0;796.0;960.0;696.0;720.0;1056.0;1404.0;1592.0;1056.0;960.0;1651.0 2 91.0539:[C]([C][C]C([C])=[C])=[C];95.0184:C1(=[C])[C][C]OC1=O;95.0845:[C]([C][C][C][C])=[C][C];109.1:[C]([C][C]C([C])=[C])=[C][C];113.0594:[C][C]=C([C][O])C([C])=O;125.0216:C1(=[C])[C]([C][O])[C]OC1=O;201.0717:[C]([C]=C([C][O])C([C]O[C][C][C][O])=O)[O];231.0824:[C]([C]=C([C][O])C([C]O[C][C][C]O[C]=O)=O)[O];250.0863:[C][C]=C([C][O])C([C]O[C]([C])[C]1C(=[C])C(=O)O[C]1)=O;301.1409:[C]=1[C][C]C([C])=[C][C]2[C](C(=[C])C(=O)O2)[C]([C]C1[C])O[C]C([C])=O;309.2021:[C]=1[C][C]C([C])=[C][C]([C][C]([C]C1[C])O[C][C]C(=[C][C][O])[C][O])[O];349.1884:[C]=1[C][C]C([C])=[C][C]([C]([C]=[C])[C]([C]C1[C])O[C]C(C(=[C][C][O])[C][O])=O)[O];351.1887:[C]=1[C][C]C([C])=[C][C]([C][C]([C]C1[C])O[C]C(C(=[C][C][O])[C][O])=O)O[C]=O 376.188588616 CNP0131102 C21H28O6 91.0539:[C7H9-2H]+;95.0184:[C5H4O2-H]+;95.0845:[C7H11]+;109.1:[C8H12]+H+;113.0594:[C6H8O2]+H+;125.0216:[C6H5O3]+;201.0717:[C9H12O5]+H+;231.0824:[C10H12O6+2H]+H+;250.0863:[C13H14O5]+;301.1409:[C18H20O4]+H+;309.2021:[C18H26O4+2H]+H+;349.1884:[C20H28O5]+H+;351.1887:[C19H26O6]+H+ UHFFFAOYSA WZCWQUPNPBJVFL 82.92691240843051 91.0539_16.8;95.0184_27.5;95.0845_30.3;109.1_15.7;113.0594_22.1;125.0216_22.1;201.0717_14.3;231.0824_20.3;250.0863_19.3;301.1409_53.5;309.2021_14.6;349.1884_20.0;351.1887_16.1 13 34 1866 1866_CNP0131102 0.0028357354669641603 0.844308324649665 InChI=1S/C22H24N4O2/c1-14(2)15-6-8-16(9-7-15)18-21(13-25)19(26)28-22(27-18)10-4-3-5-17(22)20(21,11-23)12-24/h8,15,17-18,26H,1,3-7,9-10H2,2H3 448.0;1244.0;348.0;796.0;896.0;1416.0;1404.0;1404.0;1404.0;1404.0;1604.0;1604.0;1504.0;1156.0 2 91.0539:[C]([C][C]C(=[C])[C])=[C];95.0845:[C][C][C]([C])C(=[C])[C];109.1:[C]=1[C][C]([C][C][C]1)[C]=[C];113.0594:[C]([C])[C]C([C][C])([O])[O];129.0179:[C](C#N)(C#N)[C](C#N)[C]=[N];145.016:[C](C#N)(C#N)[C](C#N)C(=[N])[O];187.058:[C]([C])[C]C(C#N)(C#N)[C](C#N)C(=[N])[O];201.0717:[C][C][C][C]C(C#N)(C#N)[C](C#N)C(=[N])[O];217.0682:[C]([C])C1([C]C(C#N)(C#N)[C](C#N)C(=[N])O1)[O];231.0824:[C]([C])C1([C]([C])C(C#N)(C#N)[C](C#N)C(=[N])O1)[O];250.0863:[C]1[C][C][C]2C(C#N)(C#N)[C](C#N)[C](C(=[C])[C])O[C]2[C]1;309.2021:[C]1[C][C][C]2[C](C#N)[C](C#N)[C](C3=[C][C][C]([C][C]3)C(=[C])[C])O[C]2[C]1;349.1884:[C]1[C][C][C]2[C](C#N)C3(C#N)[C](C4=[C][C][C]([C][C]4)C(=[C])[C])OC2([C]1)OC3=[N];351.1887:[C]1[C][C][C]2[C](C#N)C3(C#N)[C](C4=[C][C][C]([C][C]4)C(=[C])[C])OC2([C]1)OC3=[N] 376.189926008 CNP0368494 C22H24N4O2 91.0539:[C7H9-2H]+;95.0845:[C7H12-H]+;109.1:[C8H10+2H]+H+;113.0594:[C6H9O2]+;129.0179:[C6HN4]+;145.016:[C6HN4O]+;187.058:[C9H6N4O]+H+;201.0717:[C10H8N4O]+H+;217.0682:[C10H6N4O2+2H]+H+;231.0824:[C11H8N4O2+2H]+H+;250.0863:[C15H13N3O-H]+;309.2021:[C20H23N2O+H]+H+;349.1884:[C21H24N3O2-H]+;351.1887:[C21H24N3O2]+H+ UHFFFAOYSA LOISBJJFWMKRLS 81.99864614443048 91.0539_16.8;95.0845_30.3;109.1_15.7;113.0594_22.1;129.0179_21.8;145.016_17.5;187.058_23.2;201.0717_14.3;217.0682_21.1;231.0824_20.3;250.0863_19.3;309.2021_14.6;349.1884_20.0;351.1887_16.1 14 34 1866 1866_CNP0368494 0.0024102489836841947 0.8434792723821193 InChI=1S/C22H24N4O2/c1-19(2)13-6-7-14(15(19)9-13)17-21(12-25)18(26)28-22(27-17)8-4-3-5-16(22)20(21,10-23)11-24/h7,13,15-17,26H,3-6,8-9H2,1-2H3 448.0;1504.0;348.0;796.0;896.0;1416.0;1404.0;1404.0;1404.0;1404.0;1604.0;1604.0;1504.0;1156.0 2 91.0539:[C]=1[C][C][C][C]C1[C];95.0845:[C]1([C])[C][C]C1([C])[C];109.1:[C]=1[C][C]2[C][C]([C]1)[C]2[C];113.0594:[C]([C])[C]C([C][C])([O])[O];129.0179:[C](C#N)(C#N)[C](C#N)[C]=[N];145.016:[C](C#N)(C#N)[C](C#N)C(=[N])[O];187.058:[C]([C])[C]C(C#N)(C#N)[C](C#N)C(=[N])[O];201.0717:[C][C][C][C]C(C#N)(C#N)[C](C#N)C(=[N])[O];217.0682:[C]([C])C1([C]C(C#N)(C#N)[C](C#N)C(=[N])O1)[O];231.0824:[C]([C])C1([C]([C])C(C#N)(C#N)[C](C#N)C(=[N])O1)[O];250.0863:[C]1[C][C][C]2C(C#N)(C#N)[C](C#N)[C]([C]=[C][C])O[C]2[C]1;309.2021:[C]1[C][C][C]2[C](C#N)[C](C#N)[C](C3=[C][C][C]4[C][C]3C4([C])[C])O[C]2[C]1;349.1884:[C]1[C][C][C]2[C](C#N)C3(C#N)[C](C4=[C][C][C]5[C][C]4C5([C])[C])OC2([C]1)OC3=[N];351.1887:[C]1[C][C][C]2[C](C#N)C3(C#N)[C](C4=[C][C][C]5[C][C]4C5([C])[C])OC2([C]1)OC3=[N] 376.189926008 CNP0392965 C22H24N4O2 91.0539:[C7H8-H]+;95.0845:[C7H12-H]+;109.1:[C8H10+2H]+H+;113.0594:[C6H9O2]+;129.0179:[C6HN4]+;145.016:[C6HN4O]+;187.058:[C9H6N4O]+H+;201.0717:[C10H8N4O]+H+;217.0682:[C10H6N4O2+2H]+H+;231.0824:[C11H8N4O2+2H]+H+;250.0863:[C15H13N3O-H]+;309.2021:[C20H23N2O+H]+H+;349.1884:[C21H24N3O2-H]+;351.1887:[C21H24N3O2]+H+ UHFFFAOYSA QKOHRCZMOIYJBF 81.91812915610168 91.0539_16.8;95.0845_30.3;109.1_15.7;113.0594_22.1;129.0179_21.8;145.016_17.5;187.058_23.2;201.0717_14.3;217.0682_21.1;231.0824_20.3;250.0863_19.3;309.2021_14.6;349.1884_20.0;351.1887_16.1 14 34 1866 1866_CNP0392965 0.0024009132194342357 0.7970253020389095 InChI=1S/C21H28O6/c1-11(2)13(4)16-7-6-15(22)9-17-20(26-17)18-8-12(3)14(5)21(24,27-18)10-19(23)25-16/h6-7,13-14,16-18,20,24H,1,3,8-10H2,2,4-5H3 696.0;1256.0;696.0;1244.0;972.0;708.0;1144.0;1044.0;1616.0;1404.0;1068.0;1156.0;1604.0 2 91.0539:[C](=[C])[C][C]([C])[C]=[C];95.0184:[C](=[C])[C]OC([C])=O;95.0845:C(=[C])([C])[C]([C])[C][C];109.1:[C](=[C])[C][C]([C])C(=[C])[C];113.0594:[C](=[C])[C]([C])[C]O[C]=O;125.0216:[C](=[C]C([C])=O)[C]O[C]=O;129.0179:[C]([C])C([C]C(=O)[O])([O])[O];201.0717:[C]([C])C([C]C(=O)[O])([O])O[C]([C])[C]1[C]O1;250.0863:C1(=[C])[C][C]([C]2[C]([C][C]=O)O2)O[C]([C]C(=O)[O])[C]1[C];301.1409:[C](=[C][C]=O)[C]([C]([C])C(=[C])[C])OC([C][C]1[C]([C])C(=[C])[C][C]O1)=O;309.2021:[C](=[C]C([C][C]1[C]([C]([C])OC([C])([C][C])[O])O1)=O)[C][C]([C])C(=[C])[C];349.1884:[C](=[C])[C]([C]([C])C(=[C])[C])OC([C]C1([C]([C])C(=[C])[C][C]([C]2[C]([C])O2)O1)[O])=O;351.1887:[C]1=[C]C([C][C]2[C]([C]([C])OC([C]C(=O)O[C]1[C]([C])C(=[C])[C])([C][C])[O])O2)=O 376.188588616 CNP0288426 C21H28O6 91.0539:[C7H9-2H]+;95.0184:[C5H5O2-2H]+;95.0845:[C7H11]+;109.1:[C8H12]+H+;113.0594:[C6H7O2+H]+H+;125.0216:[C6H5O3]+;129.0179:[C5H7O4-2H]+;201.0717:[C9H12O5]+H+;250.0863:[C13H14O5]+;301.1409:[C18H22O4-H]+;309.2021:[C18H26O4+2H]+H+;349.1884:[C20H28O5]+H+;351.1887:[C19H26O6]+H+ UHFFFAOYSA PNSUUEHWQPPUSI 77.40655137702757 91.0539_16.8;95.0184_27.5;95.0845_30.3;109.1_15.7;113.0594_22.1;125.0216_22.1;129.0179_21.8;201.0717_14.3;250.0863_19.3;301.1409_53.5;309.2021_14.6;349.1884_20.0;351.1887_16.1 13 34 1866 1866_CNP0288426 0.0029930144470698933 0.794865095270802 InChI=1S/C22H24N4O2/c1-20(2)16-10-13-6-5-9-26(13)17(11-23)21(16)12-22(28-19(27)25-21)14-7-3-4-8-15(14)24-18(20)22/h3-4,7-8,13,16-17H,5-6,9-10,12H2,1-2H3,(H,25,27) 448.0;348.0;1361.0;1449.0;1449.0;1768.0;1614.0;1869.0;1113.0;1613.0;1756.0 2 95.0184:[C](C#N)[C]N=[C][O];95.0845:[C]([C])[C][C][C]([C])[C];109.1:[C]([C])[C][C][C][C]([C])[C];129.0179:[c]([c])c1c([c][c])N=[C][C]1[O];151.1335:[C]1[C][C][N][C]1[C][C]C([C])([C])[C];187.058:[c]([c])c1c([c][c])N=[C]C1([C])OC(=[N])[O];201.0717:[c]([c])c1c([c][c])N=[C]C21[C][C]N=C([O])O2;301.1409:[c]1[c][c]c2c([c]1)N=C3C([C])([C])[C]4[C][C]N([C])[C](C#N)C4([C][C]23)[N];309.2021:[c]1[c][c]c2c([c]1)N=C3C([C])([C])[C]4[C][C]5[C][C][C]N5[C][C]4[C]C23[O];349.1884:[c]1[c][c]c2c([c]1)N=C3C([C])([C])[C]4[C][C]5[C][C][C]N5[C]C64[C]C23OC(=N6)[O];351.1887:[c]1[c][c]c2c([c]1)N=C3C([C])([C])[C]4[C][C]5[C][C][C]N5[C]C64[C]C23OC(=N6)[O] 376.189926008 CNP0287561 C22H24N4O2 95.0184:[C4H2N2O]+H+;95.0845:[C7H12-H]+;109.1:[C8H14-H]+;129.0179:[C8H4NO-H]+;151.1335:[C10H16N]+H+;187.058:[C10H7N2O2]+;201.0717:[C11H7N2O2+H]+H+;301.1409:[C19H19N4-2H]+;309.2021:[C20H23N2O+H]+H+;349.1884:[C21H24N3O2-H]+;351.1887:[C21H24N3O2]+H+ UHFFFAOYSA MJAHQBSZAYUSFL 77.19675357543612 95.0184_27.5;95.0845_30.3;109.1_15.7;129.0179_21.8;151.1335_14.3;187.058_23.2;201.0717_14.3;301.1409_53.5;309.2021_14.6;349.1884_20.0;351.1887_16.1 11 34 1866 1866_CNP0287561 0.00214738183127866 0.7849825066886199 InChI=1S/C21H28O6/c1-10-11-5-6-12-20(9-11,15(10)22)17(23)26-13-7-8-19(2,3)14-16(25-4)27-18(24)21(12,13)14/h11-14,16,18,24H,1,5-9H2,2-4H3 696.0;696.0;1404.0;1404.0;1392.0;1592.0;1404.0;1056.0;1404.0;1392.0;1392.0 2 95.0184:[C](=[C])C([C][C]=O)=O;95.0845:[C]([C][C]([C])[C]=[C])[C];109.1:[C]1[C][C]([C][C][C]1)[C]=[C];125.0216:[C](=[C])C([C]([C])C(=O)[O])=O;187.058:[C]([C])([C]1[C][C](O[C])O[C]1[O])O[C]=O;201.0717:[C][C][C]([C]1[C][C](O[C])O[C]1[O])O[C]=O;250.0863:C1(=[C])[C]([C])[C]C2([C]([C])[C]([C]OC2=O)[C]([O])[O])C1=O;301.1409:[C]1[C][C]2[C]C3([C]1C4([C]([C][C][C]([C])[C]4)OC3=O)[C][O])C(C2=[C])=O;309.2021:[C]([C][C]([C])[C]=[C])[C]C12[C]([C][C]C([C])([C])[C]2[C](O[C])O[C]1[O])[O];349.1884:[C]1[C][C]([C][C]2[C]1C34[C]([C][C]C([C])([C])[C]4[C](O[C])O[C]3[O])OC2=O)[C]=[C];351.1887:[C]1[C][C][C]C2([C]1C34[C]([C][C]C([C])([C])[C]4[C](O[C])O[C]3[O])OC2=O)[C]=O 376.188588616 CNP0294292 C21H28O6 95.0184:[C5H2O2]+H+;95.0845:[C7H10]+H+;109.1:[C8H10+2H]+H+;125.0216:[C6H4O3]+H+;187.058:[C8H10O5]+H+;201.0717:[C9H12O5]+H+;250.0863:[C13H13O5]+H+;301.1409:[C18H21O4]+;309.2021:[C18H28O4]+H+;349.1884:[C20H28O5]+H+;351.1887:[C19H26O6]+H+ UHFFFAOYSA NJVRXPKRTJKFCO 76.23696334184156 95.0184_27.5;95.0845_30.3;109.1_15.7;125.0216_22.1;187.058_23.2;201.0717_14.3;250.0863_19.3;301.1409_53.5;309.2021_14.6;349.1884_20.0;351.1887_16.1 11 34 1866 1866_CNP0294292 0.002726937553898183 0.7847273289986387 InChI=1S/C21H28O6/c1-10-11-5-6-12-20(9-11,15(10)22)17(24)26-13-7-8-19(2,3)14-16(23)27-18(25-4)21(12,13)14/h11-14,16,18,23H,1,5-9H2,2-4H3 696.0;696.0;1404.0;1392.0;1416.0;1592.0;1404.0;1056.0;1404.0;1392.0;1392.0 2 95.0184:[C](=[C])C([C][C]=O)=O;95.0845:[C]([C][C]([C])[C]=[C])[C];109.1:[C]1[C][C]([C][C][C]1)[C]=[C];125.0216:[C](=[C])C([C]([C])C(=O)[O])=O;187.058:[C]([C])([C]1[C][C]([O])O[C]1O[C])O[C]=O;201.0717:[C][C][C]([C]1[C][C]([O])O[C]1O[C])O[C]=O;250.0863:[C]1[C][C]2[C]C([C]1[C][C](O[C])[O])(C(C2=[C])=O)C(=O)[O];301.1409:[C]1[C][C]2[C]C3([C]1[C]4[C]([C][C][C]([C])[C]4[C][O])OC3=O)C(C2=[C])=O;309.2021:[C]([C][C]([C])[C]=[C])[C]C12[C]([C][C]C([C])([C])[C]2[C]([O])O[C]1O[C])[O];349.1884:[C]1[C][C]([C][C]2[C]1C34[C]([C][C]C([C])([C])[C]4[C]([O])O[C]3O[C])OC2=O)[C]=[C];351.1887:[C]1[C][C][C]C2([C]1C34[C]([C][C]C([C])([C])[C]4[C]([O])O[C]3O[C])OC2=O)[C]=O 376.188588616 CNP0154513 C21H28O6 95.0184:[C5H2O2]+H+;95.0845:[C7H10]+H+;109.1:[C8H10+2H]+H+;125.0216:[C6H4O3]+H+;187.058:[C8H10O5]+H+;201.0717:[C9H12O5]+H+;250.0863:[C13H14O5]+;301.1409:[C18H21O4]+;309.2021:[C18H28O4]+H+;349.1884:[C20H28O5]+H+;351.1887:[C19H26O6]+H+ UHFFFAOYSA ZOWUCBLBJJSKFF 76.2121806593856 95.0184_27.5;95.0845_30.3;109.1_15.7;125.0216_22.1;187.058_23.2;201.0717_14.3;250.0863_19.3;301.1409_53.5;309.2021_14.6;349.1884_20.0;351.1887_16.1 11 34 1866 1866_CNP0154513 0.002726622280447949 0.7791226762318809 InChI=1S/C21H28O6/c1-19-6-4-13(24)8-12(19)2-3-14-15-5-7-21(27,17(26)10-22)20(15,11-23)9-16(25)18(14)19/h8,11,14-16,18,22,25,27H,2-7,9-10H2,1H3 448.0;1539.0;1392.0;1392.0;1392.0;1144.0;1392.0;1639.0;796.0;1508.0;1392.0;1392.0 2 91.0539:[C]1[C][C][C]=[C][C]1[C];95.0845:[C][C]C(=[C])[C]([C])[C];109.1:[C][C]C(=[C])[C]([C])[C][C];113.0594:[C]1[C][C][C]([C]=O)[C]1[O];129.0179:C([C][O])([C]([C][C]=O)[O])=O;149.1324:[C]1[C]C2=[C][C][C][C]C2([C])[C][C]1;187.058:[C]([C][C]([C]=O)C([C])(C([C][O])=O)[O])[O];201.0717:[C]([C])C(C([C][O])=O)([C]([C][C][O])[C]=O)[O];301.1409:[C]1[C]C2=[C]C([C][C][C]2[C]3[C]1[C]4[C][C][C](C4([C][C]3[O])[C]=O)[O])=O;309.2021:[C]1[C][C]C([C])([C][C])[C]2[C]1[C]3[C][C]C(C([C][O])=O)([C]3[C][C]2[O])[O];349.1884:[C]1[C]C2=[C]C([C][C]C2([C])[C]3[C]1[C]4[C][C]C(C([C][O])=O)([C]4[C][C]3[O])[O])=O;351.1887:[C]([C])[C]1[C]([C])C([C][C]([C]1[C]([C])[C][C][C]=O)[O])([C]=O)C([C])(C([C][O])=O)[O] 376.1885886159999 CNP0282900 C21H28O6 91.0539:[C7H8-H]+;95.0845:[C7H10]+H+;109.1:[C8H12]+H+;113.0594:[C6H7O2+H]+H+;129.0179:[C5H5O4]+;149.1324:[C11H14+2H]+H+;187.058:[C8H11O5]+;201.0717:[C9H13O5]+;301.1409:[C18H22O4-H]+;309.2021:[C18H26O4+2H]+H+;349.1884:[C20H27O5+H]+H+;351.1887:[C19H27O6]+ UHFFFAOYSA XUQWWIFROYJHCU 75.66786062182767 91.0539_16.8;95.0845_30.3;109.1_15.7;113.0594_22.1;129.0179_21.8;149.1324_17.8;187.058_23.2;201.0717_14.3;301.1409_53.5;309.2021_14.6;349.1884_20.0;351.1887_16.1 12 34 1866 1866_CNP0282900 0.0023095097330489357 0.7789363167613229 InChI=1S/C21H28O6/c1-19(2)11-16(22)12-21(19,4)15-7-5-14(6-8-15)18(25)27-10-9-20(3,26)13-17(23)24/h5-8,26H,9-13H2,1-4H3,(H,23,24) 696.0;1920.0;1224.0;1584.0;448.0;1244.0;1091.0;820.0;1920.0;796.0;1224.0;1224.0 2 91.0539:[c]([c])c([c][c])[C][C];95.0184:[c][c]c([c])C(=O)[O];95.0845:C([C])([C])([C])[C]([C])[C];109.1:[C]1[C]C([C])([C])[C]([C])[C]1;113.0594:[C][C]C([C])([C][C]=O)[O];149.1324:[c]([c])c([c])C([C])([C])C([C])([C])[C];187.058:[C]([C]C([C])([C]C(=O)[O])[O])OC([c])=O;201.0717:[C]([C]C([C])([C]C(=O)[O])[O])OC([c][c])=O;250.0863:[c]1[c]c([c][c][c]1)C(=O)O[C][C]C([C])([C]C(=O)[O])[O];301.1409:[c]1[c]c([c][c]c1C2([C])[C]C([C][C]2[C])=O)C(=O)O[C][C][C]([C])[O];349.1884:[c]1[c]c([c][c]c1C([C])([C])C([C])([C])[C])C(=O)O[C][C]C([C])([C]C(=O)[O])[O];351.1887:[c]([c][c]C(=O)O[C][C]C([C])([C]C(=O)[O])[O])[c]C1([C])[C]C([C]C1([C])[C])=O 376.188588616 CNP0234716 C21H28O6 91.0539:[C7H7]+;95.0184:[C5H3O2]+;95.0845:[C7H13-2H]+;109.1:[C8H13]+;113.0594:[C6H10O2-H]+;149.1324:[C11H16]+H+;187.058:[C8H11O5]+;201.0717:[C9H12O5]+H+;250.0863:[C13H15O5-H]+;301.1409:[C18H22O4-H]+;349.1884:[C20H28O5]+H+;351.1887:[C19H26O6]+H+ UHFFFAOYSA WOXSROLDXSRULX 75.64976151770206 91.0539_16.8;95.0184_27.5;95.0845_30.3;109.1_15.7;113.0594_22.1;149.1324_17.8;187.058_23.2;201.0717_14.3;250.0863_19.3;301.1409_53.5;349.1884_20.0;351.1887_16.1 12 34 1866 1866_CNP0234716 0.0021613517516836534 0.7778544478281811 InChI=1S/C21H28O6/c1-13-7-6-10-18-17(26-21(2,3)27-18)9-5-4-8-14-11-15(22)12-16(23)19(14)20(24)25-13/h4,8,11-13,17-18,22-23H,5-7,9-10H2,1-3H3 708.0;2032.0;696.0;2020.0;1416.0;1416.0;796.0;1920.0;2296.0;1528.0;1504.0;820.0;2032.0 2 91.0539:[C]([C]=[C][c][c])[C][C];95.0184:[c][c]c([c][c][O])[O];95.0845:[C]([C]=[C])[C][C][C][C];109.1:[C]([C]=[C])[C][C][C][C][C];113.0594:[C]1([C])[C]OC([C])([C])O1;125.0216:[C]([C])OC(c([c])[c][O])=O;129.0179:[c]([c]c([c]C(=O)[O])[O])[O];149.1324:[C]([C]=[C])[C][C][C][C][C][C][C][C];250.0863:[C]([C][C][C][O])[C]([C])OC(c1[c][c]c([c]c1[O])[O])=O;301.1409:[C]1[C]=[C]c2[c]c([c]c(c2C(=O)O[C]([C])[C][C][C][C][C][C]1)[O])[O];309.2021:[C]([C]=[C][c][c]c([c])[O])[C][C]OC([C])([C])O[C][C][C][C][C]([C])[O];349.1884:[C]([C]=[C]c1[c]c([c]c([c]1)[O])[O])[C][C]2[C]([C][C][C][C]([C])[O])OC([C])([C])O2;351.1887:[C]([C][C][C]1[C]([C][C])OC([C])([C])O1)[C]([C])OC(c2[c][c]c([c]c2[O])[O])=O 376.188588616 CNP0073790 C21H28O6 91.0539:[C7H8-H]+;95.0184:[C5H4O2-H]+;95.0845:[C7H10]+H+;109.1:[C8H12]+H+;113.0594:[C6H10O2-H]+;125.0216:[C6H5O3]+;129.0179:[C5H3O4+H]+H+;149.1324:[C11H18-H]+;250.0863:[C13H15O5-H]+;301.1409:[C18H22O4-H]+;309.2021:[C18H27O4+H]+H+;349.1884:[C20H28O5]+H+;351.1887:[C19H26O6]+H+ UHFFFAOYSA YQBDPTQRQMXVTH 75.5446911479883 91.0539_16.8;95.0184_27.5;95.0845_30.3;109.1_15.7;113.0594_22.1;125.0216_22.1;129.0179_21.8;149.1324_17.8;250.0863_19.3;301.1409_53.5;309.2021_14.6;349.1884_20.0;351.1887_16.1 13 34 1866 1866_CNP0073790 0.0022164984526658535 0.7763848627897105 InChI=1S/C21H28O6/c1-6-12(2)7-13(3)20(25)27-21(5)18(23)10-15-9-16(8-14(4)22)26-11-17(15)19(21)24/h9-14,22H,6-8H2,1-5H3 696.0;1044.0;1420.0;360.0;1303.0;808.0;1244.0;1144.0;1068.0;1156.0 2 95.0184:C([C])([C]([C])[C]=O)=O;109.1:[C]([C])[C]([C])[C][C]([C])[C];113.0594:[C]([C])[C][C]([C])C(=O)[O];125.0216:[C]([C])C(=O)O[C]([C])[C]=O;129.0179:C([C])([C]=O)([C]=O)O[C]=O;250.0863:[C]([C])([C]C1=[C]C2=[C]C(C([C])(C(C2=[C]O1)=O)[O])=O)[O];301.1409:[C]([C])[C]([C])[C][C]([C])C(=O)OC1([C])C([C]=C([C]=[C])C(=[C])C1=O)=O;309.2021:[C]([C])[C]([C])[C][C]([C])C(=O)O[C]([C])C([C]=[C][C]=[C][C][C]([C])[O])=O;349.1884:[C]([C])[C]([C])[C][C]([C])C(=O)O[C]([C])C(C1=[C]OC([C][C]([C])[O])=[C]C1=[C])=O;351.1887:[C]([C])[C]([C])[C][C]([C])C(=O)OC([C])([C]=O)C([C]=[C]OC([C][C]([C])[O])=[C])=O 376.188588616 CNP0354680 C21H28O6 95.0184:[C5H4O2-H]+;109.1:[C8H15-2H]+;113.0594:[C6H10O2-H]+;125.0216:[C6H7O3-2H]+;129.0179:[C5H3O4+H]+H+;250.0863:[C13H13O5]+H+;301.1409:[C18H21O4]+;309.2021:[C18H27O4+H]+H+;349.1884:[C20H28O5]+H+;351.1887:[C19H27O6]+ UHFFFAOYSA BIATXOJBBJSKDT 75.40196605570794 95.0184_27.5;109.1_15.7;113.0594_22.1;125.0216_22.1;129.0179_21.8;250.0863_19.3;301.1409_53.5;309.2021_14.6;349.1884_20.0;351.1887_16.1 10 34 1866 1866_CNP0354680 0.0024624437413139017 0.7732935492420228 InChI=1S/C21H28O6/c1-6-13(3)20(23)27-19-17-14(4)21(24)26-16(17)10-12(2)8-7-9-15(11-22)18(19)25-5/h9-11,13,16-19H,4,6-8H2,1-3,5H3 448.0;1244.0;696.0;796.0;1144.0;1144.0;1604.0;696.0;1056.0;1244.0;1616.0 2 91.0539:[C]([C][C]=[C])C([C])=[C];95.0184:C1(=[C])[C][C]OC1=O;95.0845:[C]([C][C]=[C])C([C])=[C];109.1:C([C])([C])=[C][C][C][C]=[C];113.0594:[C]([C])=C([C]=O)[C]O[C];125.0216:C1(=[C])[C]([C]OC1=O)[C][O];250.0863:C([C])([C])=[C][C]1[C](C(=[C])C(=O)O1)[C]([C]O[C])O[C]=O;301.1409:[C]([C])[C]([C])C(=O)O[C][C]1C(=[C])C(=O)O[C]1[C]=C([C])[C][C][C]=[C];309.2021:[C]([C])[C]([C])C(=O)O[C]([C](C(=[C])[C]=O)[C][C]=C([C])[C][C])[C]O[C];349.1884:[C]([C])[C]([C])C(=O)O[C]1[C]2C(=[C])C(=O)O[C]2[C]=C([C])[C][C][C]=[C][C]1O[C];351.1887:[C]([C])[C]([C])C(=O)O[C]1[C][C]([C]=C([C])[C][C][C]=C([C]=O)[C]1O[C])O[C]=O 376.188588616 CNP0348602 C21H28O6 91.0539:[C7H9-2H]+;95.0184:[C5H4O2-H]+;95.0845:[C7H9+H]+H+;109.1:[C8H10+2H]+H+;113.0594:[C6H8O2]+H+;125.0216:[C6H5O3]+;250.0863:[C13H15O5-H]+;301.1409:[C18H23O4-2H]+;309.2021:[C18H26O4+2H]+H+;349.1884:[C20H27O5+H]+H+;351.1887:[C19H26O6]+H+ UHFFFAOYSA GOSBVXYBYVZYTR 75.10173980148558 91.0539_16.8;95.0184_27.5;95.0845_30.3;109.1_15.7;113.0594_22.1;125.0216_22.1;250.0863_19.3;301.1409_53.5;309.2021_14.6;349.1884_20.0;351.1887_16.1 11 34 1866 1866_CNP0348602 0.0029491112175664674 0.771460206623917 InChI=1S/C21H28O6/c1-9-6-7-21(4)14(11(9)3)19(26)20(27-5)13-15(21)18(25)17(24)12(16(13)23)8-10(2)22/h9-10,14,19-20,22,24,26H,3,6-8H2,1-2,4-5H3 696.0;696.0;1492.0;1044.0;1392.0;1144.0;1256.0;1392.0;1592.0;796.0;2020.0 2 95.0184:[C]=C([C]=O)[C]O[C];95.0845:[C]([C])[C]([C])[C][C]=[C];109.1:[C]1[C][C]C(=[C])[C][C]1[C];113.0594:[C]([C])[C][C]=C([C]=O)[O];125.0216:[C](=C([C]=O)[C]O[C])[C]=O;149.1324:[C]1[C][C]([C])C(=[C])[C]C1([C])[C]=[C];250.0863:C=1([C])C(C2=C(C(C1[O])=O)[C]([C])[C][C]([C]2O[C])[O])=O;301.1409:[C]1[C][C]([C])C(=[C])[C]C1([C])C2=[C]C(C([C][C]([C])[O])=C(C2=O)[O])=O;309.2021:[C]([C])([C])C(=[C])[C]([C]([C]([C]C([C][C][C]([C])[O])=O)O[C])[O])[C]([C])[C];349.1884:[C]1[C][C]([C])C(=[C])[C]2[C]([C]([C]=C(C(C(=[C][C][C]([C])[O])[O])=O)C12[C])O[C])[O];351.1887:[C]([C][C][C])C1([C])[C][C]([C](C2=C1C(C(=C([C][C]([C])[O])C2=O)[O])=O)O[C])[O] 376.188588616 CNP0345426 C21H28O6 95.0184:[C5H4O2-H]+;95.0845:[C7H10]+H+;109.1:[C8H11+H]+H+;113.0594:[C6H6O2+2H]+H+;125.0216:[C6H4O3]+H+;149.1324:[C11H14+2H]+H+;250.0863:[C13H13O5]+H+;301.1409:[C18H22O4-H]+;309.2021:[C18H27O4+H]+H+;349.1884:[C20H28O5]+H+;351.1887:[C19H26O6]+H+ UHFFFAOYSA JRQDYPIKIKUZEG 74.92368682224256 95.0184_27.5;95.0845_30.3;109.1_15.7;113.0594_22.1;125.0216_22.1;149.1324_17.8;250.0863_19.3;301.1409_53.5;309.2021_14.6;349.1884_20.0;351.1887_16.1 11 34 1866 1866_CNP0345426 0.002418810154779314 0.7714181918422961 InChI=1S/C21H28O6/c1-11(2)20(23)26-17-9-12(3)7-8-16(25-15(6)22)13(4)10-18-19(17)14(5)21(24)27-18/h7,10-11,16-19H,5,8-9H2,1-4,6H3 708.0;1504.0;696.0;796.0;1156.0;1320.0;1156.0;696.0;1056.0;808.0;1651.0 2 91.0539:[C]([C])=[C][C][C][C]=[C];95.0184:C1(=[C])[C][C]OC1=O;95.0845:[C]([C]=[C][C])[C][C][C];109.1:[C]([C]=[C][C])[C]C([C])=[C];113.0594:C([C])(=[C])[C]OC([C])=O;125.0216:C1(=[C])[C]([C][O])[C]OC1=O;250.0863:C([C])(=[C][C]1[C](C(=[C])C(=O)O1)[C][O])[C]([C])OC([C])=O;301.1409:[C]1[C]=C([C])[C][C]([C]2C(=[C])C(=O)O[C]2[C]=C([C])[C]1)OC([C][C])=O;309.2021:[C]1[C]=C([C])[C][C]([C][C]([C]=C([C])[C]1O[C][C])[O])OC([C]([C])[C])=O;349.1884:[C]1[C]=C([C])[C][C]([C]([C]=[C])[C]([C]=C([C])[C]1OC([C])=O)[O])OC([C]([C])[C])=O;351.1887:[C]1[C]=C([C])[C][C]([C][C]([C]=C([C])[C]1OC([C])=O)O[C]=O)OC([C]([C])[C])=O 376.188588616 CNP0145301 C21H28O6 91.0539:[C7H8-H]+;95.0184:[C5H4O2-H]+;95.0845:[C7H10]+H+;109.1:[C8H11+H]+H+;113.0594:[C6H8O2]+H+;125.0216:[C6H5O3]+;250.0863:[C13H15O5-H]+;301.1409:[C18H22O4-H]+;309.2021:[C18H26O4+2H]+H+;349.1884:[C20H28O5]+H+;351.1887:[C19H26O6]+H+ UHFFFAOYSA OPPJRRHVTZBWTQ 74.91960637543137 91.0539_16.8;95.0184_27.5;95.0845_30.3;109.1_15.7;113.0594_22.1;125.0216_22.1;250.0863_19.3;301.1409_53.5;309.2021_14.6;349.1884_20.0;351.1887_16.1 11 34 1866 1866_CNP0145301 0.002707716660267742 0.7686567012899855 InChI=1S/C17H24N6O4/c1-2-18-16(26)13-11(24)12(25)17(27-13)23-8-21-10-14(19-7-20-15(10)23)22-9-5-3-4-6-9/h7-9,11-13,17,24-25H,2-6H2,1H3,(H,18,26)(H,19,20,22) 1226.0;1604.0;1326.0;1101.0;1144.0;2186.0;1118.0;1213.0;1044.0;1673.0;1531.0;1574.0 2 109.1:[C]([C])[C]([C][C])[N][c][c];129.0179:[C]1([C]([C]([C][O])O[C]1)[O])[O];145.016:[c]1c2c(n[c]n1)n([c]n2)[C][O];183.0524:[C]1([C]([C]O[C]1n2[c]n[c]c2[n])[O])[O];187.058:[C]1([C]([C](C(=[N])[O])O[C]1n[c][n])[O])[O];201.0717:[C]1([C]([C](C(=N[C])[O])O[C]1n[c][n])[O])[O];217.0682:[C]([C])[N]c1c2c(n[c]n1)n([c]n2)[C]([C][O])[O];231.0824:[C]([C])N=C([C]O[C]n1[c]nc2[c]n[c]nc21)[O];250.0863:[C]1([C]([C]O[C]1n2[c]nc3c(n[c]nc32)[N][C])[O])[O];301.1409:[C]1[C][C][C]([C]1)[N]c2c3c(n[c]n2)n([c]n3)[C]O[C]C(=N[C])[O];349.1884:[C]([C])N=C([C]1[C]([C]([C](n2[c]nc(c([n])[N][C]3[C][C][C][C]3)[c]2)O1)[O])[O])[O];351.1887:[C]([C])N=C([C]1[C]([C]([C](n2[c]nc(c([n])[N][C]3[C][C][C][C]3)[c]2)O1)[O])[O])[O] 376.18590324799993 CNP0074449 C17H24N6O4 109.1:[C7H10N]+H+;129.0179:[C5H7O4-2H]+;145.016:[C6H3N4O-2H]+;183.0524:[C7H7N3O3+H]+H+;187.058:[C6H8N3O4]+H+;201.0717:[C7H10N3O4]+H+;217.0682:[C9H9N5O2-2H]+;231.0824:[C10H10N5O2-H]+;250.0863:[C10H10N5O3+H]+H+;301.1409:[C14H17N6O2]+;349.1884:[C16H23N5O4]+;351.1887:[C16H23N5O4+H]+H+ UHFFFAOYSA GWVQGVCXFNYGFP 74.65141230459349 109.1_15.7;129.0179_21.8;145.016_17.5;183.0524_14.3;187.058_23.2;201.0717_14.3;217.0682_21.1;231.0824_20.3;250.0863_19.3;301.1409_53.5;349.1884_20.0;351.1887_16.1 12 34 1866 1866_CNP0074449 0.002107294825750736 0.7591971371005416 InChI=1S/C22H24N4O2/c1-13(2)20(14-8-10-15(28-3)11-9-14)26-12-18(27)19(21(26)23)22-24-16-6-4-5-7-17(16)25-22/h4-11,13,20H,12,23H2,1-3H3,(H,24,25) 696.0;1224.0;753.0;1529.0;1629.0;2384.0;1977.0;2077.0;915.0;1529.0;1058.0;853.0;1113.0 2 95.0184:C1([C][N]C(=[C]1)[N])=O;95.0845:[C]([C])([C])[C]c([c])[c];109.1:[c][c]c([c])[C][C]([C])[C];129.0179:[c]([c])c1[c]nc([C][C]=O)n1;145.016:c1([c])[c]nc(C([C]=O)=[C][N])n1;151.1335:[c][c]c([c][c])[C]([C]([C])[C])[N][C];183.0524:[c]1[c][c]c2c([c]1)nc(C(C([C])=O)=[C])n2;187.058:[c]([c])c1[c]nc(C=2C([C][N]C2[N])=O)n1;201.0717:[c]1[c][c]c2c([c]1)nc(C([C]=O)=C([N])[N])n2;250.0863:[c]1[c][c]c2c([c]1)nc(C=3C([C]N([C][C]([C])[C])[C]3)=O)n2;301.1409:[c]1[c][c]c2c([c]1)nc([C]=C([N])[N][C]([C]([C])[C])c3[c][c][c][c][c]3)n2;349.1884:[c]1[c][c]c2c([c]1)nc([C]=C([N])N([C])[C]([C]([C])[C])c3[c][c]c([c][c]3)O[C])n2;351.1887:[c]([c])c1[c]nc(C=2C([C]N([C]([C]([C])[C])c3[c][c]c([c][c]3)O[C])C2[N])=O)n1 376.189926008 CNP0387331 C22H24N4O2 95.0184:[C4H4N2O-H]+;95.0845:[C7H10]+H+;109.1:[C8H11+H]+H+;129.0179:[C7H3N2O-2H]+;145.016:[C7H4N3O-H]+;151.1335:[C10H14N+2H]+H+;183.0524:[C11H7N2O]+;187.058:[C9H7N4O]+;201.0717:[C10H7N4O+H]+H+;250.0863:[C15H14N3O-2H]+;301.1409:[C19H18N4-H]+;349.1884:[C21H24N4O]+H+;351.1887:[C20H22N4O2]+H+ UHFFFAOYSA TZTJXVQKSSAGDI 73.73270591025279 95.0184_27.5;95.0845_30.3;109.1_15.7;129.0179_21.8;145.016_17.5;151.1335_14.3;183.0524_14.3;187.058_23.2;201.0717_14.3;250.0863_19.3;301.1409_53.5;349.1884_20.0;351.1887_16.1 13 34 1866 1866_CNP0387331 0.0020907623920530874 0.7537138628810026 InChI=1S/C19H25FN4O3/c1-11(2)21-19(27)24-6-5-12(8-18(25)26)13(10-24)7-17-22-15-4-3-14(20)9-16(15)23-17/h3-4,9,11-13H,5-8,10H2,1-2H3,(H,21,27)(H,22,23)(H,25,26) 1596.0;1056.0;1224.0;1226.0;1013.0;753.0;796.0;2285.0;1144.0;1101.0 2 95.0184:[c]1[c]c([c][c][c]1)F;113.0594:[C]([C])([C])N=C([N][C])[O];187.058:[c]1[c]c([c]c2c1nc([C][C][C][C])n2)F;201.0717:[c]1[c]c([c]c2c1nc([C][C]([C])[C][C])n2)F;217.0682:[c]1[c]c([c]c2c1nc([C][C][C][C][C]=O)n2)F;231.0824:[c]1[c]c([c]c2c1nc([C][C]([C])[C][C][C]=O)n2)F;301.1409:[c]1[c]c([c]c2c1nc([C][C]3[C]N([C][C][C]3)C(=N[C][C])[O])n2)F;309.2021:[C]([C])([C])N=C(N([C])[C][C]([C]c(n[c][c])[n])[C]([C])[C]C(=O)[O])[O];349.1884:[c]1[c]c([c]c2c1nc([C][C]([C][N]C(=N[C]([C])[C])[O])[C]([C])[C][C][O])n2)F;351.1887:[C]1[C][C]([C]C(=O)[O])[C]([C]c2n[c]c([c][c]F)n2)[C]N1C(=N[C]([C])[C])[O] 376.1910688800001 CNP0116730 C19H25FN4O3 95.0184:[C6H3F]+H+;113.0594:[C5H10N2O-H]+;187.058:[C11H9FN2-H]+;201.0717:[C12H11FN2-H]+;217.0682:[C12H9FN2O]+H+;231.0824:[C13H11FN2O]+H+;301.1409:[C16H19FN4O-H]+;309.2021:[C15H23N4O3+H]+H+;349.1884:[C18H23FN4O2+2H]+H+;351.1887:[C17H23FN4O3]+H+ UHFFFAOYSA XYEPBXVKFWDSRA 73.20017407405726 95.0184_27.5;113.0594_22.1;187.058_23.2;201.0717_14.3;217.0682_21.1;231.0824_20.3;301.1409_53.5;309.2021_14.6;349.1884_20.0;351.1887_16.1 10 34 1866 1866_CNP0116730 0.0020837624502980877 0.7500598806801253 InChI=1S/C21H28O6/c1-10-11-7-12(22)14-20(8-11,16(10)23)18(24)27-13-5-6-19(2,3)15-17(25-4)26-9-21(13,14)15/h11-15,17,22H,1,5-9H2,2-4H3 696.0;696.0;1404.0;1404.0;1504.0;1404.0;1392.0;1404.0;796.0;1404.0 2 95.0184:[C](=[C])C([C][C]=O)=O;95.0845:[C]([C][C])C([C])([C])[C];109.1:[C]1[C][C][C][C]C1([C])[C];113.0594:[C]1([C][C]([C]O1)[C])O[C];125.0216:[C](=[C])C([C]([C])C(=O)[O])=O;250.0863:C1(=[C])[C]2[C][C]([C]3C([C]2)(C1=O)C(=O)O[C][C]3[C][O])[O];301.1409:[C]1[C][C]2[C]([C]3[C]([C][C]4[C]C3(C(C4=[C])=O)C(=O)O2)[O])[C]C1([C])[C];309.2021:[C]1[C][C](C2([C]O[C]([C]2C1([C])[C])O[C])[C][C]([C][C]([C])[C]=[C])[O])[O];349.1884:[C]1[C][C]2C3([C]O[C]([C]3C1([C])[C])O[C])[C]4[C]([C][C]([C][C]4C(=O)O2)[C]=[C])[O];351.1887:[C]1[C][C]2C3([C]O[C]([C]3C1([C])[C])O[C])[C]4[C]([C][C][C]C4([C]=O)C(=O)O2)[O] 376.188588616 CNP0247488 C21H28O6 95.0184:[C5H2O2]+H+;95.0845:[C7H12-H]+;109.1:[C8H12]+H+;113.0594:[C6H8O2]+H+;125.0216:[C6H4O3]+H+;250.0863:[C13H13O5]+H+;301.1409:[C18H22O4-H]+;309.2021:[C18H28O4]+H+;349.1884:[C20H28O5]+H+;351.1887:[C19H26O6]+H+ UHFFFAOYSA ANNDQWYMQQILCQ 72.84530182566138 95.0184_27.5;95.0845_30.3;109.1_15.7;113.0594_22.1;125.0216_22.1;250.0863_19.3;301.1409_53.5;309.2021_14.6;349.1884_20.0;351.1887_16.1 10 34 1866 1866_CNP0247488 0.00270774801369222 0.7446208700641819 InChI=1S/C19H25FN4O3/c1-11(21-2)17(25)22-14-7-8-24-16(10-14)18(26)23-15(19(24)27)9-12-3-5-13(20)6-4-12/h3-6,11,14-16,21H,7-10H2,1-2H3,(H,22,25)(H,23,26) 653.0;832.0;1013.0;348.0;1224.0;1056.0;796.0;932.0;2077.0;1137.0 2 91.0539:[c]1[c]c([c][c][c]1)[C];95.0184:[c]1[c][c][c][c]c1F;113.0594:[C]([C])(C(=N[C])[O])[N][C];187.058:[c][c]c([c][c])[C][C]1C([N][C]C(=N1)[O])=O;201.0717:[c]1[c]c([c][c][c]1)[C][C]2C([N][C]C(=N2)[O])=O;217.0682:[c]1[c]c([c][c]c1F)[C][C]2C([N][C]([C])[C]=N2)=O;231.0824:[c]1[c]c([c][c]c1F)[C][C]2C(N([C])[C]([C])[C]=N2)=O;301.1409:[c]1[c]c([c][c][c]1)[C][C]2C(N3[C][C][C]([C][C]3C(=N2)[O])N=[C][O])=O;349.1884:[c]1[c]c([c][c]c1F)[C][C]N=C([C]2[C][C]([C][C][N]2)N=C([C]([C])[N][C])[O])[O];351.1887:[c]([c][c][C][C]1C(N2[C][C][C]([C][C]2C(=N1)[O])N=C([C]([C])[N][C])[O])=O)[c]F 376.1910688800001 CNP0011715 C19H25FN4O3 91.0539:[C7H6]+H+;95.0184:[C6H4F]+;113.0594:[C5H10N2O-H]+;187.058:[C10H9N2O2-2H]+;201.0717:[C11H9N2O2]+;217.0682:[C12H9FN2O]+H+;231.0824:[C13H11FN2O]+H+;301.1409:[C16H17N3O3+H]+H+;349.1884:[C18H25FN4O2]+H+;351.1887:[C17H23FN4O3]+H+ UHFFFAOYSA OTLGSBRNXPSEFG 72.31706884032678 91.0539_16.8;95.0184_27.5;113.0594_22.1;187.058_23.2;201.0717_14.3;217.0682_21.1;231.0824_20.3;301.1409_53.5;349.1884_20.0;351.1887_16.1 10 34 1866 1866_CNP0011715 0.0020744813996831785 0.7366647364042198 InChI=1S/C21H28O6/c1-13(11-22)16-5-4-14(2)21(17(16)6-7-19(23)25-3)10-18(27-20(21)24)15-8-9-26-12-15/h8-9,12,14,17-18,22H,4-7,10-11H2,1-3H3 708.0;1355.0;808.0;696.0;1044.0;1056.0;1144.0;696.0;796.0;2132.0 2 95.0184:[c]1[c]c([c]o1)[C][O];95.0845:[C]([C][C][C])[C]=[C][C];109.1:[C]([C][C][C])[C]=C([C])[C];113.0594:[C]([C])[C]1[C][C]OC1=O;125.0216:[c]1[c]c([c]o1)[C]O[C]=O;250.0863:[C]([C][C][C]1[C][C](c2[c][c]o[c]2)OC1=O)C(=O)O[C];301.1409:[C]1[C][C]([C])C2([C][C](c3[c][c]o[c]3)OC2=O)[C]([C][C])C1=[C][C][O];309.2021:[C]1[C][C]([C])[C]([C][C]([c][c])[O])[C]([C][C]C(=O)O[C])C1=C([C])[C][O];349.1884:[C]1[C][C]([C])[C]([C][C](c2[c][c]o[c]2)[O])[C]([C][C]C(=O)O[C])C1=C([C])[C][O];351.1887:[C]1[C][C]([C])C2([C][C]([c][c]o)OC2=O)[C]([C][C]C(=O)O[C])C1=C([C])[C][O] 376.188588616 CNP0144257 C21H28O6 95.0184:[C5H4O2-H]+;95.0845:[C7H11]+;109.1:[C8H12]+H+;113.0594:[C6H7O2+H]+H+;125.0216:[C6H4O3]+H+;250.0863:[C13H14O5]+;301.1409:[C18H22O4-H]+;309.2021:[C18H26O4+2H]+H+;349.1884:[C20H28O5]+H+;351.1887:[C19H26O6]+H+ UHFFFAOYSA TVMGRNMQXZMSKO 71.54437458916951 95.0184_27.5;95.0845_30.3;109.1_15.7;113.0594_22.1;125.0216_22.1;250.0863_19.3;301.1409_53.5;309.2021_14.6;349.1884_20.0;351.1887_16.1 10 34 1866 1866_CNP0144257 0.0021834061075626156 0.7305039168037065 InChI=1S/C21H28O6/c1-19(2)7-6-8-21(10-22)12(19)9-11(23)13-14(21)17(25)18(27-5)15(16(13)24)20(3,4)26/h10,12,24-26H,6-9H2,1-5H3 448.0;1492.0;2020.0;1244.0;1592.0;1044.0;1324.0;1920.0;808.0;2020.0 2 95.0184:[c]([c][C]([C])[C]=O)[O];95.0845:[C]([C][C])C([C])([C])[C];109.1:[C]1[C][C][C][C]C1([C])[C];113.0594:[c]([c]C([C])([C])[O])O[C];125.0216:c([c][C][C]=O)([c]O[C])[O];250.0863:C1([C][C]C([C])([C]=O)c2c1c([c]c(c2[O])O[C])[O])=O;301.1409:[C]1[C][C]C2([C]=O)[C]([C]C(c3c2c(c([c][c]3)O[C])[O])=O)C1([C])[C];309.2021:[C]([C])C([C]=O)([C]([C])C([C])([C])[C])[c]c(c([c]C([C])([C])[O])O[C])[O];349.1884:[C]1[C][C][C]2[C]([C]C(c3c2c(c(c(c3[O])C([C])([C])[O])O[C])[O])=O)C1([C])[C];351.1887:[C]([C][C][C]([C]=O)c1c([C]=O)c(c(c(c1[O])O[C])C([C])([C])[O])[O])[C]([C])[C] 376.188588616 CNP0310578 C21H28O6 95.0184:[C5H4O2-H]+;95.0845:[C7H13-2H]+;109.1:[C8H13]+;113.0594:[C6H10O2-H]+;125.0216:[C6H5O3]+;250.0863:[C13H11O5+2H]+H+;301.1409:[C18H19O4+H]+H+;309.2021:[C18H27O4+H]+H+;349.1884:[C20H27O5+H]+H+;351.1887:[C19H25O6+H]+H+ UHFFFAOYSA RCISAMDHQOFOIR 70.9460400096878 95.0184_27.5;95.0845_30.3;109.1_15.7;113.0594_22.1;125.0216_22.1;250.0863_19.3;301.1409_53.5;309.2021_14.6;349.1884_20.0;351.1887_16.1 10 34 1866 1866_CNP0310578 0.002065301001707131 0.7272052571850638 InChI=1S/C21H28O6/c1-10(2)11-14(23)12-13(16(25)15(11)24)21(5)8-6-7-20(3,4)19(21)17(26)18(12)27-9-22/h9-10,17-19,24,26H,6-8H2,1-5H3 460.0;1244.0;1756.0;1392.0;1044.0;696.0;1044.0;1656.0;1392.0;1156.0;2020.0 2 95.0184:[C]([C])[C]=C([C]=O)[O];109.1:[C]1[C][C][C]([C])[C][C]1[C];113.0594:[C]([C])([C])[C]=C([C]=O)[O];125.0216:[C]([C])C([C]=O)=C([C]=O)[O];129.0179:[C]([C][C]([C][O])O[C]=O)=O;149.1324:[C]1[C][C]C([C])([C]=[C])[C]C1([C])[C];250.0863:[C][C][C]C1([C])C(=C([C]=O)[C]([C]([C]1)[O])O[C]=O)[C]=O;301.1409:[C]([C])([C])C=1C(C2=C(C(C1[O])=O)[C]([C])[C]([C]([C]2)[O])C([C])([C])[C])=O;309.2021:[C]([C])[C]([C])[C]([C]([C]([C]C([C][C]([C])[C])=O)O[C]=O)[O])C([C])([C])[C];349.1884:[C]1[C][C]C2([C])C3=C(C(C([C]([C])[C])=C(C3=O)[O])=O)[C]([C]([C]2C1([C])[C])[O])[O];351.1887:[C]([C][C])C([C])([C])[C][C]([C]([C]C(C([C]([C])[C])=C(C([C])=O)[O])=O)O[C]=O)[O] 376.188588616 CNP0184502 C21H28O6 95.0184:[C5H5O2-2H]+;109.1:[C8H13]+;113.0594:[C6H8O2]+H+;125.0216:[C6H5O3]+;129.0179:[C5H4O4]+H+;149.1324:[C11H16]+H+;250.0863:[C13H14O5]+;301.1409:[C18H22O4-H]+;309.2021:[C18H27O4+H]+H+;349.1884:[C20H27O5+H]+H+;351.1887:[C19H25O6+H]+H+ UHFFFAOYSA YWAFSTAPSPQVPP 70.62567644708496 95.0184_27.5;109.1_15.7;113.0594_22.1;125.0216_22.1;129.0179_21.8;149.1324_17.8;250.0863_19.3;301.1409_53.5;309.2021_14.6;349.1884_20.0;351.1887_16.1 11 34 1866 1866_CNP0184502 0.00244039456692534 0.7246903958887745 InChI=1S/C21H28O6/c1-5-26-18-11-15(22)10-14(12(2)3)6-7-16-20(24)19(27-21(16)25)9-13(4)8-17(18)23/h7-8,14,18-20,24H,2,5-6,9-11H2,1,3-4H3 696.0;1856.0;1060.0;1056.0;960.0;1056.0;1439.0;796.0;796.0;1056.0;1604.0 2 91.0539:[C]([C][C]C(=[C])[C])=[C];95.0184:C1(=[C])[C][C]OC1=O;95.0845:[C][C][C]([C])C(=[C])[C];109.1:C(=[C])([C])[C]([C])[C][C][C];113.0594:[C]([C])O[C][C]C([C])=O;125.0216:C1(=[C])[C]([C]([C])OC1=O)[O];250.0863:C([C])(=[C]C([C][C][C]=O)=O)[C][C]1[C](C(=[C])C(=O)O1)[O];301.1409:[C]([C][C]([C]C([C])=O)C(=[C])[C])=C1[C][C]([C]C([C])=[C][C]=O)OC1=O;309.2021:[C]([C])O[C]([C])C([C]=C([C])[C][C]([C]([C]=[C][C][C]C(=[C])[C])[O])[O])=O;349.1884:[C]([C])O[C]([C])C([C]=C([C])[C][C]1[C](C(=[C][C][C]([C])C(=[C])[C])C(=O)O1)[O])=O;351.1887:[C]([C])O[C]([C]C([C][C]([C][C]=C1[C]([C]([C])OC1=O)[O])C(=[C])[C])=O)C([C])=O 376.188588616 CNP0178470 C21H28O6 91.0539:[C7H9-2H]+;95.0184:[C5H2O2]+H+;95.0845:[C7H11]+;109.1:[C8H12]+H+;113.0594:[C6H10O2-H]+;125.0216:[C6H6O3-H]+;250.0863:[C13H13O5]+H+;301.1409:[C18H20O4]+H+;309.2021:[C18H26O4+2H]+H+;349.1884:[C20H28O5]+H+;351.1887:[C19H25O6+H]+H+ UHFFFAOYSA QNORHADVEHJLEG 70.38143484065247 91.0539_16.8;95.0184_27.5;95.0845_30.3;109.1_15.7;113.0594_22.1;125.0216_22.1;250.0863_19.3;301.1409_53.5;309.2021_14.6;349.1884_20.0;351.1887_16.1 11 34 1866 1866_CNP0178470 0.00255896919609777 0.7204083284827486 InChI=1S/C21H28O6/c1-11-12-8-20(26-3)17-19(10-27-20)6-4-5-18(2,9-22)13(19)7-14(23)21(17,15(11)24)16(12)25/h9,12-14,16-17,23,25H,1,4-8,10H2,2-3H3 448.0;696.0;1492.0;1492.0;1392.0;1492.0;1156.0;1616.0 2 95.0184:[C](=[C])C([C][C][O])=O;113.0594:[C]([C][C][O])[C]([C])[C]=O;125.0216:[C](=[C])C([C]([C][O])[C][O])=O;250.0863:C1(=[C])[C][C](C([C][O])(C1=O)[C]2[C][C]OC2([C])O[C])[O];301.1409:[C]1[C][C]C2([C]O[C]3[C][C]4C(=[C])C([C]([C]4[O])[C]23)=O)[C]C1([C])[C]=O;309.2021:[C]1[C][C]C2([C])[C]([C][C]([C]3[C]([C][C][C]([C]23)O[C])[O])[O])C1([C])[C]=O;349.1884:[C]1[C][C]C23[C]OC4([C][C]5C(=[C])C(C([C]([C][C]2[C]1[C])[O])([C]5[O])[C]34)=O)O[C];351.1887:[C]1[C][C]C23[C]OC4([C][C][C](C([C]([C][C]2C1([C])[C]=O)[O])([C]=O)[C]34)[O])O[C] 376.188588616 CNP0333411 C21H28O6 95.0184:[C5H4O2-H]+;113.0594:[C6H9O2]+;125.0216:[C6H6O3-H]+;250.0863:[C13H15O5-H]+;301.1409:[C18H19O4+H]+H+;309.2021:[C18H26O4+2H]+H+;349.1884:[C20H27O5+H]+H+;351.1887:[C19H26O6]+H+ UHFFFAOYSA WGCKEVDKYAWWFQ 69.96556338736673 95.0184_27.5;113.0594_22.1;125.0216_22.1;250.0863_19.3;301.1409_53.5;309.2021_14.6;349.1884_20.0;351.1887_16.1 8 34 1866 1866_CNP0333411 0.0025425514908231674 0.719798182217913 InChI=1S/C21H28O6/c1-10(2)12-9-13(22)16-17(21(12,5)8-7-14(23)27-6)20(26)19(25)15(11(3)4)18(16)24/h11-12,18,24-25H,1,7-9H2,2-6H3 696.0;1508.0;1244.0;1044.0;1144.0;1044.0;696.0;1144.0;796.0;1592.0 2 95.0184:[C]([C])[C]=C([C]=O)[O];95.0845:C(=[C])([C])[C][C]([C])[C];109.1:C(=[C])([C])[C]([C])[C]([C])[C];113.0594:[C]([C])([C])[C]=C([C]=O)[O];125.0216:[C]1=[C][C]([C]=C(C1=O)[O])[O];250.0863:[C]([C]C(=O)O[C])C1([C])[C][C]C(C(=C1[C]=O)[C][O])=O;301.1409:[C]([C])C1([C])[C]([C]C(C2=C1C(C(=C([C]([C])[C])[C]2[O])[O])=O)=O)[C]=[C];309.2021:[C]([C]C(=O)O[C])C([C])([C]C(=[C])[C])[C]=[C][C](C([C]([C])[C])=[C][O])[O];349.1884:[C]([C]C(=O)O[C])C([C])([C]([C])C(=[C])[C])C1=[C][C](C([C]([C])[C])=C(C1=O)[O])[O];351.1887:[C]([C]C(=O)O[C])C([C])([C][C][C])C1=C([C]=O)[C](C([C]([C])[C])=C(C1=O)[O])[O] 376.188588616 CNP0099057 C21H28O6 95.0184:[C5H5O2-2H]+;95.0845:[C7H11]+;109.1:[C8H13]+;113.0594:[C6H8O2]+H+;125.0216:[C6H3O3+H]+H+;250.0863:[C13H15O5-H]+;301.1409:[C18H22O4-H]+;309.2021:[C18H26O4+2H]+H+;349.1884:[C20H28O5]+H+;351.1887:[C19H24O6+2H]+H+ UHFFFAOYSA OFSSRDHKPIVTDU 69.906306400072 95.0184_27.5;95.0845_30.3;109.1_15.7;113.0594_22.1;125.0216_22.1;250.0863_19.3;301.1409_53.5;309.2021_14.6;349.1884_20.0;351.1887_16.1 10 34 1866 1866_CNP0099057 0.002254136630417929 0.7194063645936416 InChI=1S/C21H28O6/c1-11(2)6-7-12-16(10-22)26-15-9-14-13(8-17(27-14)21(3,4)24)20(25-5)18(15)19(12)23/h9,11,17,22,24H,6-8,10H2,1-5H3 696.0;1256.0;1584.0;708.0;1056.0;1068.0;1156.0;1256.0;808.0;2044.0 2 95.0184:c([C])([c][C][O])c=O;95.0845:[C]([C][C]([C])[C])[c][c];109.1:[C]([C][C]([C])[C])[c][c][C];113.0594:[C]([C])c([c][C][O])c=O;125.0216:[C]([C])c(c([C][O])o)c=O;250.0863:c12[C][C](C([C])([C])[O])Oc2[c]c(c(c=O)c1O[C])o;301.1409:[C]([C][C]([C])[C])c1c([C])oc2[c]c3c([C][C]O3)c(c2c1=O)O[C];309.2021:[C]([C][C]([C])[C])c([c][C][O])c([c]c([c][C][C]C([C])([C])[O])O[C])=O;349.1884:[C]([C][C]([C])[C])[c]c([C][O])oc1[c]c2c([C][C](C([C])([C])[O])O2)c([c]1)O[C];351.1887:[C]([C][C]([C])[C])c1c([C][O])o[c]c(c1=O)c([c][C][C](C([C])([C])[O])[O])O[C] 376.188588616 CNP0033674 C21H28O6 95.0184:[C5H5O2-2H]+;95.0845:[C7H11]+;109.1:[C8H12]+H+;113.0594:[C6H7O2+H]+H+;125.0216:[C6H7O3-2H]+;250.0863:[C13H14O5]+;301.1409:[C18H19O4+H]+H+;309.2021:[C18H27O4+H]+H+;349.1884:[C20H28O5]+H+;351.1887:[C19H27O6]+ UHFFFAOYSA IQKGCIVZNNOLKK 69.8682533407952 95.0184_27.5;95.0845_30.3;109.1_15.7;113.0594_22.1;125.0216_22.1;250.0863_19.3;301.1409_53.5;309.2021_14.6;349.1884_20.0;351.1887_16.1 10 34 1866 1866_CNP0033674 0.002035986116429557 0.7170052484216314 InChI=1S/C21H28O6/c1-7-10(2)19(23)27-18-16-12(4)20(24)26-13(16)8-11(3)17-14(25-6)9-15(22)21(17,18)5/h7,11,13-14,16-18H,4,8-9H2,1-3,5-6H3 696.0;796.0;696.0;1156.0;1404.0;696.0;1056.0;1156.0;1651.0 2 95.0184:C1(=[C])[C][C]OC1=O;95.0845:[C]([C])[C][C][C][C]=[C];113.0594:[C]([C])=C([C])C(=O)O[C];125.0216:C1(=[C])[C]([C]OC1=O)[C][O];250.0863:C1(=[C])[C]([C]OC1=O)[C](C2([C])C([C][C]([C]2)O[C])=O)[O];301.1409:[C]([C])=C([C])C(=O)O[C]1[C]2C(=[C])C(=O)O[C]2[C][C]([C])[C]([C])[C]1[C];309.2021:[C]([C])=C([C])C(=O)O[C]1[C][C]([C][C]([C])[C]2[C]([C][C]C21[C])O[C])[O];349.1884:[C]([C])=C([C])C(=O)O[C]1[C]2C(=[C])C(=O)O[C]2[C][C]([C])[C]([C]([C])O[C])[C]1[C];351.1887:[C]([C])=C([C])C(=O)O[C]1[C][C]([C][C]([C])[C]2[C]([C]C(C21[C])=O)O[C])O[C]=O 376.188588616 CNP0140770 C21H28O6 95.0184:[C5H4O2-H]+;95.0845:[C7H10]+H+;113.0594:[C6H8O2]+H+;125.0216:[C6H5O3]+;250.0863:[C13H15O5-H]+;301.1409:[C18H22O4-H]+;309.2021:[C18H26O4+2H]+H+;349.1884:[C20H28O5]+H+;351.1887:[C19H26O6]+H+ UHFFFAOYSA WBRQQRMCYXDWBZ 69.63505858291806 95.0184_27.5;95.0845_30.3;113.0594_22.1;125.0216_22.1;250.0863_19.3;301.1409_53.5;309.2021_14.6;349.1884_20.0;351.1887_16.1 9 34 1866 1866_CNP0140770 0.0025624732224340903 0.7159046271648807 InChI=1S/C22H24N4O2/c1-24(2)14-21(28)25-11-16-9-18(13-25)22-19(6-7-20(27)26(22)12-16)17-5-3-4-15(8-17)10-23/h3-8,16,18H,9,11-14H2,1-2H3 448.0;1438.0;348.0;1539.0;1629.0;753.0;1713.0;1977.0;1539.0;1713.0;1596.0 2 91.0539:[c]1[c][c][c][c]c1[C];113.0594:C([C]N([C])[C])([N][C])=O;125.0216:[c]([c])c([c]c([c])C#N)-[c][c];129.0179:[c]([c])[c]-c1[c][c]c(n[c]1)=O;151.1335:[C]1[C][C][C]N([C]1)[C][C]N([C])[C];183.0524:[c]1[c][c]c([c]c1C#N)-[c][c]nc([c])=O;231.0824:[c]1[c][c]c([c]c1C#N)-c2[c][c][c]n3[C][C][C][C]c23;250.0863:[c]1[c]c(-[c][c][c]C#N)c2[C]3[C][C]([C][N][C]3)[C]n2c1=O;309.2021:[c]1[c][c]c([c]c1C#N)-[c]c2[C]3[C][C]([C]N([C]3)[C][C]N([C])[C])[C]n2;349.1884:[c]1[c][c]c([c][c]1)-c2[c][c]c(n3[C][C]4[C][C]([C]N([C]4)C([C]N([C])[C])=O)c23)=O;351.1887:[c]1[c][c]c([c][c]1)-c2[c][c]c(n3[C][C]4[C][C]([C]N([C]4)C([C]N([C])[C])=O)c23)=O 376.189926008 CNP0260410 C22H24N4O2 91.0539:[C7H4+2H]+H+;113.0594:[C5H10N2O-H]+;125.0216:[C9H4N-H]+;129.0179:[C8H4NO-H]+;151.1335:[C9H16N2-H]+;183.0524:[C11H5N2O+H]+H+;231.0824:[C16H12N2-H]+;250.0863:[C15H13N3O-H]+;309.2021:[C19H22N4+2H]+H+;349.1884:[C21H24N3O2-H]+;351.1887:[C21H24N3O2]+H+ UHFFFAOYSA NBLOMIQRTJYBTI 69.52816700038062 91.0539_16.8;113.0594_22.1;125.0216_22.1;129.0179_21.8;151.1335_14.3;183.0524_14.3;231.0824_20.3;250.0863_19.3;309.2021_14.6;349.1884_20.0;351.1887_16.1 11 34 1866 1866_CNP0260410 0.002058398694201835 0.7146804299650715 InChI=1S/C19H25N3O5/c1-22(9-7-13-5-2-3-8-20-13)17-15(27-16(12-23)18(17)24)11-21-19(25)14-6-4-10-26-14/h2-6,8,10,15-18,23-24H,7,9,11-12H2,1H3,(H,21,25)/p+1 1225.0;1631.0;305.0;1224.0;765.0;1731.0;405.0;2132.0;796.0;808.0;1860.0;1660.0 2 91.0539:[c]([c][c][c][C][C])[c];95.0184:[c]1[c][c]oc1[C]=O;95.0845:[c]([c][c][c][C][C])[c];109.1:[c]1[c][c]c([C][C])[n+][c]1;125.0216:[C]([C][N]C([c]o[c])=O)[O];151.1335:[c]1[c][c]c([C][C]N([C])[C])[n+][c]1;183.0524:[C]1([C][N]C([c])=O)[C][C]([C]([C][O])O1)[O];201.0717:[C]1([C][N]C([c]o)=O)[C][C]([C]([C][O])O1)[O];250.0863:[c]1[c][c]oc1C([N][C][C]2[C]([C]([C]([C])O2)[O])[N][C])=O;301.1409:[c]1[c][c]c([C][C]N([C])[C][C]([C][N]C(c2[c][c][c]o2)=O)[O])[n+][c]1;349.1884:[c][c][c][c][C][C]N([C])[C]1[C]([C][N]C(c2[c][c][c]o2)=O)O[C]([C][O])[C]1[O];351.1887:[c]1[c][c]oc1C([N][C][C]2[C]([C]([C]([C][O])O2)[O])N([C])[C][C][c][n+][c][c])=O 376.18669735208994 CNP0039681 C19H26N3O5+ 91.0539:[C7H8-H]+;95.0184:[C5H3O2]+;95.0845:[C7H8+2H]+H+;109.1:[C7H9N+H]+H+;125.0216:[C5H5NO3-2H]+;151.1335:[C9H13N2+H]+H+;183.0524:[C8H11NO4-2H]+;201.0717:[C8H11NO5]+;250.0863:[C12H15N2O4-H]+;301.1409:[C16H20N3O3-H]+;349.1884:[C18H24N2O5]+H+;351.1887:[C17H24N3O5]+H+ UHFFFAOYSA JVUISFWVZPXLJZ 69.40927380690204 91.0539_16.8;95.0184_27.5;95.0845_30.3;109.1_15.7;125.0216_22.1;151.1335_14.3;183.0524_14.3;201.0717_14.3;250.0863_19.3;301.1409_53.5;349.1884_20.0;351.1887_16.1 12 34 1866 1866_CNP0039681 0.0020538804626789348 0.7120243060347241 InChI=1S/C21H28O6/c1-6-9-20-11-16(26-4)18(23)21(27-5,19(20)24)17(12(20)2)13-7-8-15(25-3)14(22)10-13/h6-8,10,12,16-17,19,22,24H,1,9,11H2,2-5H3 696.0;2020.0;448.0;1684.0;1656.0;1756.0;1324.0;1056.0;2120.0 2 91.0539:[c][c]c([c])[C][C][C];95.0184:[c]([c])c(c([c])[O])[O];95.0845:[C](=[C])[C][C]([C])[C][C];113.0594:[c]([c])c(c([c])[O])O[C];250.0863:c([c])([c]c(c([c])O[C])[O])[C][C](C([C]O[C])=O)O[C];301.1409:[C](=[C])[C]C1([C])[C]([C])[C](c2[c][c][c]c([c]2)[O])C([C]=O)([C]1[O])O[C];309.2021:[C](=[C])[C]C1([C][C]O[C])[C]([C])[C]([c][c][c][c]O[C])[C]([C]1[O])O[C];349.1884:[C](=[C])[C]C1([C][C]O[C])[C]([C])[C](c2[c][c]c(c([c]2)[O])O[C])[C]([C]1[O])O[C];351.1887:[c]1[c]c([c]c(c1O[C])[O])[C]2[C]([C])C3([C])[C][C](C(C2([C]3[O])O[C])=O)O[C] 376.188588616 CNP0209708 C21H28O6 91.0539:[C7H8-H]+;95.0184:[C5H4O2-H]+;95.0845:[C7H11]+;113.0594:[C6H7O2+H]+H+;250.0863:[C13H15O5-H]+;301.1409:[C18H20O4]+H+;309.2021:[C18H26O4+2H]+H+;349.1884:[C20H28O5]+H+;351.1887:[C19H25O6+H]+H+ UHFFFAOYSA NTNQZUHITULFHO 69.15131287021379 91.0539_16.8;95.0184_27.5;95.0845_30.3;113.0594_22.1;250.0863_19.3;301.1409_53.5;309.2021_14.6;349.1884_20.0;351.1887_16.1 9 34 1866 1866_CNP0209708 0.002133106805044037 0.7116561815769826 InChI=1S/C21H28O6/c1-5-26-20(25)15-7-6-14(13(2)3)8-16(22)10-19-18(24)12-21(4,27-19)11-17(23)9-15/h7,14,19H,2,5-6,8-12H2,1,3-4H3 696.0;1244.0;1060.0;1056.0;960.0;1056.0;1144.0;696.0;1044.0;1256.0;1592.0 2 91.0539:[C]([C][C]C(=[C])[C])=[C];95.0184:C(=[C])([C][C]=O)[C]=O;95.0845:[C][C][C]([C])C(=[C])[C];109.1:[C]([C][C]C(=[C])[C])=[C][C];113.0594:[C]([C])OC(C(=[C])[C])=O;125.0216:C(=[C])([C][C]=O)C(=O)O[C];250.0863:C(=[C])([C]C([C]C1([C])[C]C([C]([C][C]=O)O1)=O)=O)[C]=O;301.1409:[C]([C][C]([C])C(=[C])[C])=C([C]C([C]C1([C])[C]C([C]([C])O1)=O)=O)[C]=O;309.2021:[C]([C])OC(C(=[C][C][C]C(=[C])[C])[C]C([C]C([C])([C])O[C][C])=O)=O;349.1884:[C]([C])OC(C(=[C][C][C]([C])C(=[C])[C])[C]C([C]C1([C])[C]C([C]([C])O1)=O)=O)=O;351.1887:[C]([C])OC([C][C]C([C]C1([C])[C]C([C]([C]C([C][C]C(=[C])[C])=O)O1)=O)=O)=O 376.188588616 CNP0129027 C21H28O6 91.0539:[C7H9-2H]+;95.0184:[C5H3O2]+;95.0845:[C7H11]+;109.1:[C8H11+H]+H+;113.0594:[C6H8O2]+H+;125.0216:[C6H5O3]+;250.0863:[C13H13O5]+H+;301.1409:[C18H23O4-2H]+;309.2021:[C18H26O4+2H]+H+;349.1884:[C20H28O5]+H+;351.1887:[C19H25O6+H]+H+ UHFFFAOYSA PKBFEZYKAXTJNJ 69.11556087504071 91.0539_16.8;95.0184_27.5;95.0845_30.3;109.1_15.7;113.0594_22.1;125.0216_22.1;250.0863_19.3;301.1409_53.5;309.2021_14.6;349.1884_20.0;351.1887_16.1 11 34 1866 1866_CNP0129027 0.002408751440605605 0.7115654301292642 InChI=1S/C21H28O6/c1-10(2)20(24)27-14-8-7-12(4)21(6)16(14)17(23)18-15(11(3)9-25-18)19(21)26-13(5)22/h9-10,12,14,16,19H,7-8H2,1-6H3 696.0;1324.0;1144.0;1492.0;1056.0;1056.0;796.0;1920.0;808.0;2020.0 2 95.0184:[c]1[c]oc([c]1)[C]=O;95.0845:[C][C][C]([C])[C]([C])[C];109.1:[C]1[C][C]([C])[C]([C])[C][C]1;113.0594:[C]([C])([C])C(=O)O[C][C];125.0216:C([C])(=O)O[C][c][c]o[c];250.0863:c1([C])[c]oc2c1[C]([C]([C])[C]([C][O])C2=O)OC([C])=O;301.1409:[C]1[C][C]([C])C2([C])[C]([C]1OC([C][C])=O)C(c3c(c([C])[c]o3)[C]2)=O;309.2021:[C]([C])([C])C(=O)O[C]([C])[C]C([C])([C]([C])[C])[C]([c][c][C])OC([C])=O;349.1884:[C]1[C][C]([C])C([C])([C][C]1OC([C]([C])[C])=O)[C](c2c([C])[c]o[c]2)OC([C])=O;351.1887:[C]1[C][C]([C])C2([C])[C]([C]1OC([C]([C])[C])=O)C(c([c][C]2OC([C])=O)o[c])=O 376.188588616 CNP0162377 C21H28O6 95.0184:[C5HO2+H]+H+;95.0845:[C7H12-H]+;109.1:[C8H13]+;113.0594:[C6H10O2-H]+;125.0216:[C6H5O3]+;250.0863:[C13H13O5]+H+;301.1409:[C18H22O4-H]+;309.2021:[C18H27O4+H]+H+;349.1884:[C20H28O5]+H+;351.1887:[C19H25O6+H]+H+ UHFFFAOYSA XHTHGRNWGBDAAM 69.10674715660244 95.0184_27.5;95.0845_30.3;109.1_15.7;113.0594_22.1;125.0216_22.1;250.0863_19.3;301.1409_53.5;309.2021_14.6;349.1884_20.0;351.1887_16.1 10 34 1866 1866_CNP0162377 0.0020808342226276188 0.7097050672308212 InChI=1S/C21H28O6/c1-18(2)7-6-14(22)19-10-27-21(25,17(24)15(18)19)20-8-11(4-5-13(19)20)12(9-26-3)16(20)23/h6-7,11-13,15,17,24-25H,4-5,8-10H2,1-3H3 696.0;696.0;1504.0;1392.0;1392.0;1044.0;1616.0;1404.0 2 95.0184:[C]=[C]C([C][C][O])=O;113.0594:[C]([C])[C]([C]O[C])[C]=O;201.0717:[C]1[C][C](C([C]1[C]O[C])=O)C([C][O])([O])[O];250.0863:[C]1=[C]C([C]2[C]OC([C]([C]2C1([C])[C])[O])([C][C]=O)[O])=O;301.1409:[C]1[C][C]2[C]C3([C]1C4([C]O[C]3[O])C([C]=[C]C([C])([C])[C]4)=O)C([C]2)=O;309.2021:[C]1[C][C]2[C]C3([C]1[C]([C])[C]([C]([C]3[O])[O])[C]([C])[C])C([C]2[C]O[C])=O;349.1884:[C]1[C][C]2[C]C3([C]1[C]4[C]OC3([C]([C]4C([C])([C])[C]=[C])[O])[O])C([C]2[C]O[C])=O;351.1887:[C]1[C][C]2[C]C3([C]1C4([C]OC3([C]([C]4[C]([C])[C])[O])[O])[C]=O)C([C]2[C]O[C])=O 376.188588616 CNP0263719 C21H28O6 95.0184:[C5H4O2-H]+;113.0594:[C6H9O2]+;201.0717:[C9H12O5]+H+;250.0863:[C13H14O5]+;301.1409:[C18H21O4]+;309.2021:[C18H26O4+2H]+H+;349.1884:[C20H28O5]+H+;351.1887:[C19H26O6]+H+ UHFFFAOYSA GRVKDXCMPKWIPB 68.92606998624177 95.0184_27.5;113.0594_22.1;201.0717_14.3;250.0863_19.3;301.1409_53.5;309.2021_14.6;349.1884_20.0;351.1887_16.1 8 34 1866 1866_CNP0263719 0.0026978176882573182 0.7085448126641296 InChI=1S/C21H28O6/c1-10(2)20(24)27-19-15-11(3)9-25-18(15)17(23)16-14(26-13(5)22)8-7-12(4)21(16,19)6/h9-10,12,14,16,19H,7-8H2,1-6H3 696.0;1324.0;1144.0;1492.0;1056.0;1056.0;1044.0;2051.0;808.0;2020.0 2 95.0184:[c]1[c]oc([c]1)[C]=O;95.0845:[C][C][C]([C])[C]([C])[C];109.1:[C]1[C][C]([C])[C]([C])[C][C]1;113.0594:[C]([C][C])[C]OC([C])=O;125.0216:C([C])(=O)O[C][C]C([c])=O;250.0863:c1([C])[c]oc2c1[C]([C]([C])[C]([C]OC([C])=O)C2=O)[O];301.1409:[C]1[C][C]([C])C2([C])[C]([C]1)C(c3c(c([C])[c]o3)[C]2OC([C][C])=O)=O;309.2021:[C]([C])([C])C(=O)O[C]([c][c][C])C([C])([C]([C])[C])[C][C]([C])OC([C])=O;349.1884:[C]1[C][C]([C])C([C])([C][C]1OC([C])=O)[C](c2c([C])[c]o[c]2)OC([C]([C])[C])=O;351.1887:[C]1[C][C]([C])C2([C])[C]([C]1OC([C])=O)C(c([c][C]2OC([C]([C])[C])=O)o[c])=O 376.188588616 CNP0385975 C21H28O6 95.0184:[C5HO2+H]+H+;95.0845:[C7H12-H]+;109.1:[C8H13]+;113.0594:[C6H9O2]+;125.0216:[C6H5O3]+;250.0863:[C13H13O5]+H+;301.1409:[C18H22O4-H]+;309.2021:[C18H27O4+H]+H+;349.1884:[C20H28O5]+H+;351.1887:[C19H25O6+H]+H+ UHFFFAOYSA BSVVKCYFWUIZLC 68.8133868574913 95.0184_27.5;95.0845_30.3;109.1_15.7;113.0594_22.1;125.0216_22.1;250.0863_19.3;301.1409_53.5;309.2021_14.6;349.1884_20.0;351.1887_16.1 10 34 1866 1866_CNP0385975 0.0020748876644654727 0.705265420834012 InChI=1S/C21H28O6/c1-12(2)8-20(23)26-11-15-6-7-18(25-5)14(4)17(22)10-16-13(3)21(24)27-19(16)9-15/h9,12,16,18-19H,3-4,6-8,10-11H2,1-2,5H3 696.0;796.0;696.0;1044.0;696.0;1308.0;1156.0;1604.0 2 95.0184:C1(=[C])[C][C]OC1=O;113.0594:C(=[C])([C]=O)[C]([C])O[C];125.0216:[C]1([C][C]=O)[C]C(=O)O[C]1;250.0863:C1(=[C])[C]([C][C]=O)[C]([C]=C([C])[C]OC([C])=O)OC1=O;301.1409:[C]([C]C(=[C][C]1[C]C(=[C])C(=O)O1)[C]OC([C][C]([C])[C])=O)[C][C]=[C];309.2021:[C]([C]C(=[C][C]([C][C]=[C])[O])[C]OC([C][C]([C])[C])=O)[C]([C]=[C])O[C];349.1884:[C]([C]C(=[C][C]1[C]([C])C(=[C])C(=O)O1)[C]OC([C][C]([C])[C])=O)[C]([C]=[C])O[C];351.1887:[C]1[C]C(=[C][C]([C][C]C(C(=[C])[C]1O[C])=O)O[C]=O)[C]OC([C][C]([C])[C])=O 376.188588616 CNP0177146 C21H28O6 95.0184:[C5H4O2-H]+;113.0594:[C6H8O2]+H+;125.0216:[C6H4O3]+H+;250.0863:[C13H13O5]+H+;301.1409:[C18H22O4-H]+;309.2021:[C18H26O4+2H]+H+;349.1884:[C20H28O5]+H+;351.1887:[C19H26O6]+H+ UHFFFAOYSA YYNHEPWGKCPFEP 68.4948945693117 95.0184_27.5;113.0594_22.1;125.0216_22.1;250.0863_19.3;301.1409_53.5;309.2021_14.6;349.1884_20.0;351.1887_16.1 8 34 1866 1866_CNP0177146 0.002506849146548587 0.705265420834012 InChI=1S/C21H28O6/c1-6-12(2)20(23)26-11-15-7-8-18(25-5)14(4)17(22)10-16-13(3)21(24)27-19(16)9-15/h9,12,16,18-19H,3-4,6-8,10-11H2,1-2,5H3 696.0;796.0;696.0;1044.0;696.0;1308.0;1156.0;1604.0 2 95.0184:C1(=[C])[C][C]OC1=O;113.0594:C(=[C])([C]=O)[C]([C])O[C];125.0216:[C]1([C][C]=O)[C]C(=O)O[C]1;250.0863:[C]([C])C(=O)O[C][C]=[C][C]1[C]([C][C]=O)C(=[C])C(=O)O1;301.1409:[C]([C])[C]([C])C(=O)O[C]C([C][C][C][C]=[C])=[C][C]1[C]C(=[C])C(=O)O1;309.2021:[C]([C])[C]([C])C(=O)O[C]C([C][C][C]([C]=[C])O[C])=[C][C]([C][C]=[C])[O];349.1884:[C]([C])[C]([C])C(=O)O[C]C([C][C][C]([C]=[C])O[C])=[C][C]1[C]([C])C(=[C])C(=O)O1;351.1887:[C]([C])[C]([C])C(=O)O[C]C=1[C][C][C](C(=[C])C([C][C][C]([C]1)O[C]=O)=O)O[C] 376.188588616 CNP0243735 C21H28O6 95.0184:[C5H4O2-H]+;113.0594:[C6H8O2]+H+;125.0216:[C6H4O3]+H+;250.0863:[C13H13O5]+H+;301.1409:[C18H22O4-H]+;309.2021:[C18H26O4+2H]+H+;349.1884:[C20H28O5]+H+;351.1887:[C19H26O6]+H+ UHFFFAOYSA MOOAAMZCSPTBDJ 68.4948945693117 95.0184_27.5;113.0594_22.1;125.0216_22.1;250.0863_19.3;301.1409_53.5;309.2021_14.6;349.1884_20.0;351.1887_16.1 8 34 1866 1866_CNP0243735 0.002506849146548587 0.7024227310203507 InChI=1S/C21H28O6/c1-6-10(2)18(23)25-13-9-21(5)15(27-21)7-14(22)20(4)8-12(20)17-16(13)11(3)19(24)26-17/h6,12-17,22H,3,7-9H2,1-2,4-5H3 708.0;696.0;796.0;1144.0;696.0;1056.0;1156.0;1628.0 2 95.0184:C1(=[C])[C][C]OC1=O;113.0594:[C]([C])=C([C])C(=O)O[C];125.0216:C1(=[C])[C]([C][O])[C]OC1=O;250.0863:C1(=[C])[C]([C]O[C]=O)[C]([C]2[C]C2([C])[C]([C])[O])OC1=O;301.1409:[C]([C])=C([C])C(=O)O[C]([C])[C]1C(=[C])C(=O)O[C]1[C]2[C]C2([C])[C][C];309.2021:[C]([C])=C([C])C(=O)O[C]1[C][C]([C])[C][C][C](C2([C])[C][C]2[C]([C]1)[O])[O];349.1884:[C]([C])=C([C])C(=O)O[C]1[C]C2([C])[C]([C][C](C3([C])[C][C]3[C]([C]1[C]=[C])[O])[O])O2;351.1887:[C]([C])=C([C])C(=O)O[C]1[C]C2([C])[C]([C][C](C3([C])[C][C]3[C]([C]1)O[C]=O)[O])O2 376.188588616 CNP0127176 C21H28O6 95.0184:[C5H4O2-H]+;113.0594:[C6H8O2]+H+;125.0216:[C6H5O3]+;250.0863:[C13H15O5-H]+;301.1409:[C18H22O4-H]+;309.2021:[C18H26O4+2H]+H+;349.1884:[C20H28O5]+H+;351.1887:[C19H26O6]+H+ UHFFFAOYSA CDBDCELYPXDNKH 68.21881448183238 95.0184_27.5;113.0594_22.1;125.0216_22.1;250.0863_19.3;301.1409_53.5;309.2021_14.6;349.1884_20.0;351.1887_16.1 8 34 1866 1866_CNP0127176 0.0025658591126152363 0.6988602926935283 InChI=1S/C21H28O6/c1-19-6-5-12(23)7-11(19)3-4-13-14-8-16(25)21(27,17(26)10-22)20(14,2)9-15(24)18(13)19/h5-7,13-16,18,22,24-25,27H,3-4,8-10H2,1-2H3 696.0;1439.0;696.0;1756.0;1592.0;1044.0;796.0;1639.0;1044.0 2 91.0539:[C]1=[C][C][C]=[C][C]1[C];95.0845:[C][C]C(=[C])[C]([C])[C];109.1:[C][C]C(=[C])[C]([C])[C]=[C];113.0594:[C]1[C][C]([C]([C]1[C])[O])[O];201.0717:[C]1[C][C](C(C([C][O])=O)([C]1[C][C][O])[O])[O];301.1409:[C]1[C]C2=[C]C([C]=[C][C]2[C]3[C]1[C]4[C][C]([C](C4([C])[C][C]3[O])[O])[O])=O;309.2021:[C]1[C]C(=[C])[C]([C])[C]2[C]1[C]3[C][C](C([C][C][O])(C3([C])[C][C]2[O])[O])[O];349.1884:[C]1[C]C(=[C])C([C])([C]=[C])[C]2[C]1[C]3[C][C](C(C([C][O])=O)(C3([C])[C][C]2[O])[O])[O];351.1887:[C]1[C]C(=[C][C]=O)[C]([C])[C]2[C]1[C]3[C][C](C(C([C][O])=O)(C3([C])[C][C]2[O])[O])[O] 376.188588616 CNP0350216 C21H28O6 91.0539:[C7H6]+H+;95.0845:[C7H9+H]+H+;109.1:[C8H10+2H]+H+;113.0594:[C6H9O2]+;201.0717:[C9H13O5]+;301.1409:[C18H22O4-H]+;309.2021:[C18H26O4+2H]+H+;349.1884:[C20H28O5]+H+;351.1887:[C19H26O6]+H+ UHFFFAOYSA SEKYBDYVXDAYPY 67.87283291177778 91.0539_16.8;95.0845_30.3;109.1_15.7;113.0594_22.1;201.0717_14.3;301.1409_53.5;309.2021_14.6;349.1884_20.0;351.1887_16.1 9 34 1866 1866_CNP0350216 0.0022050966989962694 0.6966223671153802 InChI=1S/C21H28O6/c1-10(2)6-7-16(24)21(4)11(3)27-20-17-12(8-14(23)18(20)21)19(25)15(26-5)9-13(17)22/h6,8,11,15-16,19,23-25H,7,9H2,1-5H3 696.0;1772.0;2020.0;696.0;1056.0;1256.0;1584.0;796.0;1932.0 2 95.0184:[C]([C])O[c][c][C]=O;109.1:[C]([C]=C([C])[C])[C][C][C];113.0594:[C]([C])([C]([C])[C]([C])[O])[O];125.0216:C1([C][C]([C]([c][c]1)[O])[O])=O;250.0863:[C]([C])Oc1c2c([c]c([c]1)[O])[C]([C]([C]C2=O)O[C])[O];301.1409:[C]([C]=C([C])[C])[C](C1([C])[C]([C])Oc2c([c][c]c(c21)[O])C([C])=O)[O];309.2021:[C]([C]=C([C])[C])[C](C([C])([C][C])[c]c([c][c][C]([C]([C])O[C])[O])[O])[O];349.1884:[C]([C]=C([C])[C])[C](C1([C])[C]([C])Oc2[c]c([c]c(c21)[O])[C]([C]([C])O[C])[O])[O];351.1887:[C]([C]=[C][C])[C](C1([C])[C]([C])Oc(c2[c][C]([C]([C]C2=O)O[C])[O])c1[c][O])[O] 376.188588616 CNP0125931 C21H28O6 95.0184:[C5H4O2-H]+;109.1:[C8H12]+H+;113.0594:[C6H11O2-2H]+;125.0216:[C6H5O3]+;250.0863:[C13H14O5]+;301.1409:[C18H22O4-H]+;309.2021:[C18H28O4]+H+;349.1884:[C20H28O5]+H+;351.1887:[C19H24O6+2H]+H+ UHFFFAOYSA SOFBPMULDJOALM 67.65548711259206 95.0184_27.5;109.1_15.7;113.0594_22.1;125.0216_22.1;250.0863_19.3;301.1409_53.5;309.2021_14.6;349.1884_20.0;351.1887_16.1 9 34 1866 1866_CNP0125931 0.0020421794675150166 0.6938946874820885 InChI=1S/C21H28O6/c1-10(2)19(23)27-18-17-12(4)20(24)26-15(17)9-11(3)14-7-8-16(21(14,18)6)25-13(5)22/h10,15-18H,4,7-9H2,1-3,5-6H3 708.0;1868.0;696.0;796.0;1404.0;1156.0;1392.0;1056.0;808.0;1651.0 2 91.0539:[C]([C])[C][C][C][C]=[C];95.0184:C1(=[C])[C][C]OC1=O;95.0845:[C][C][C]=C([C])[C][C];109.1:[C]1[C]C(=[C][C])[C]([C])[C]1;113.0594:C([C])(=O)O[C]([C])[C][C];125.0216:C1(=[C])[C]([C]OC1=O)[C][O];301.1409:[C]1[C]C2=C([C])[C][C]3[C](C(=[C])C(=O)O3)[C](C2([C])[C]1)OC([C][C])=O;309.2021:[C]1[C]C2=C([C])[C][C]([C][C](C2([C])[C]1O[C][C])OC([C]([C])[C])=O)[O];349.1884:[C]1[C]C2=C([C])[C][C]([C]([C]=[C])[C](C2([C])[C]1OC([C])=O)OC([C]([C])[C])=O)[O];351.1887:[C]1[C]C2=C([C])[C][C]([C][C](C2([C])[C]1OC([C])=O)OC([C]([C])[C])=O)O[C]=O 376.188588616 CNP0299976 C21H28O6 91.0539:[C7H9-2H]+;95.0184:[C5H4O2-H]+;95.0845:[C7H10]+H+;109.1:[C8H11+H]+H+;113.0594:[C6H9O2]+;125.0216:[C6H5O3]+;301.1409:[C18H22O4-H]+;309.2021:[C18H26O4+2H]+H+;349.1884:[C20H28O5]+H+;351.1887:[C19H26O6]+H+ UHFFFAOYSA QZMGWKYDRYCVCR 67.39057673504904 91.0539_16.8;95.0184_27.5;95.0845_30.3;109.1_15.7;113.0594_22.1;125.0216_22.1;301.1409_53.5;309.2021_14.6;349.1884_20.0;351.1887_16.1 10 34 1866 1866_CNP0299976 0.0027246127444084615 0.6938788811695749 InChI=1S/C21H28O6/c1-10(2)13-16(23)14-11(22)8-12-20(3)6-5-7-21(12,9-27-19(20)26-4)15(14)18(25)17(13)24/h10-12,19,22,24H,5-9H2,1-4H3 696.0;1244.0;1392.0;1392.0;1492.0;696.0;1044.0;796.0;2020.0 2 95.0184:[C]([C])[C]=C([C]=O)[O];95.0845:[C]([C][C])[C]([C])[C][C];113.0594:[C]([C])([C])[C]=C([C]=O)[O];125.0216:[C]([C])C([C]=O)=C([C]=O)[O];250.0863:[C]([C])([C])C=1C([C]=C(C(C1[O])=O)[C][C]O[C]O[C])=O;301.1409:[C]1[C][C][C]2[C]([C][C](C3=C2C(C(=C([C]([C])[C])C3=O)[O])=O)[O])[C]1[C];309.2021:[C]([C])[C]1[C]O[C](C([C])([C])[C]1[C][C]([C]C([C][C]([C])[C])=O)[O])O[C];349.1884:[C]1[C][C]C23[C]O[C](C1([C])[C]3[C][C]([C]=C2C(C(=[C][C]([C])[C])[O])=O)[O])O[C];351.1887:[C]([C])C([C])([C][C][C](C1=[C]C(C(=C([C]([C])[C])C1=O)[O])=O)[O])[C](O[C])O[C] 376.188588616 CNP0396978 C21H28O6 95.0184:[C5H5O2-2H]+;95.0845:[C7H12-H]+;113.0594:[C6H8O2]+H+;125.0216:[C6H5O3]+;250.0863:[C13H14O5]+;301.1409:[C18H22O4-H]+;309.2021:[C18H27O4+H]+H+;349.1884:[C20H28O5]+H+;351.1887:[C19H26O6]+H+ UHFFFAOYSA NAKRLIWTMZZVMO 67.38904163680493 95.0184_27.5;95.0845_30.3;113.0594_22.1;125.0216_22.1;250.0863_19.3;301.1409_53.5;309.2021_14.6;349.1884_20.0;351.1887_16.1 9 34 1866 1866_CNP0396978 0.002641986077435744 0.6915676326013289 InChI=1S/C21H28O6/c1-11-12-7-13(22)14-20(10-27-18(24)21(14,8-12)16(11)23)6-4-5-19(2)9-26-17(25-3)15(19)20/h12-15,17,22H,1,4-10H2,2-3H3 696.0;696.0;1404.0;1392.0;1404.0;796.0;1392.0;796.0;1404.0 2 95.0184:[C](=[C])C([C][C]=O)=O;95.0845:[C]1[C][C][C][C][C]1[C];109.1:[C]1[C][C][C]([C])[C][C]1[C];113.0594:[C]1([C][C]([C])[C]O1)O[C];125.0216:[C](=[C])C([C]C(=O)O[C])=O;301.1409:[C]1[C][C]C2([C]OC(C34[C][C]([C][C]([C]23)[O])C(=[C])C4=O)=O)[C][C]1[C];309.2021:[C]1[C][C]C([C][O])([C][C]([C][C]([C])[C]=[C])[O])[C]2[C](O[C])O[C]C12[C];349.1884:[C]1[C][C]C2([C]OC([C]3[C][C]([C][C]([C]23)[O])[C]=[C])=O)[C]4[C](O[C])O[C]C14[C];351.1887:[C]1[C][C]C2([C]OC(C3([C][C][C][C]([C]23)[O])[C]=O)=O)[C]4[C](O[C])O[C]C14[C] 376.188588616 CNP0207343 C21H28O6 95.0184:[C5H2O2]+H+;95.0845:[C7H10]+H+;109.1:[C8H12]+H+;113.0594:[C6H10O2-H]+;125.0216:[C6H4O3]+H+;301.1409:[C18H22O4-H]+;309.2021:[C18H28O4]+H+;349.1884:[C20H28O5]+H+;351.1887:[C19H26O6]+H+ UHFFFAOYSA OCIBRRBOOBNKJY 67.16457475904667 95.0184_27.5;95.0845_30.3;109.1_15.7;113.0594_22.1;125.0216_22.1;301.1409_53.5;309.2021_14.6;349.1884_20.0;351.1887_16.1 9 34 1866 1866_CNP0207343 0.0025143834775298263 0.6881034310934451 InChI=1S/C19H28N4O2S/c24-18-4-1-3-17-16-11-15(13-23(17)18)12-22(14-16)19(26)20-5-2-6-21-7-9-25-10-8-21/h1,3-4,15-16H,2,5-14H2,(H,20,26) 1456.0;1306.0;1406.0;696.0;1148.0;1378.0;1509.0;1422.0;1496.0;1573.0 2 91.0539:[c]([c][c])[c][C]([C])[C];113.0594:[C]([C][C][N][C][C][O])[N];125.0216:[C]1[C][C][C]N([C]1)[C][S];151.1335:[c]([c])c1[C]2[C][C]([C][N][C]2)[C]n1;217.0682:[c]1[c][c][c]n2[C][C]3[C][C]([C]N([C]3)[C][S])c12;231.0824:[c]1[c][c][c]n2[C][C]3[C][C]([C]N([C]3)C(=[N])[S])c12;301.1409:[c]1[c][c][c]n2[C][C]3[C][C]([C]N([C]3)C(=N[C][C][C][N][C])[S])c12;309.2021:[C]([C][C]N([C][C])[C][C])N=C(N1[C][C]2[C][C]([C]1)c([c])n[C]2)[S];349.1884:[c]([c][c]c=O)[c][C]1[C][C][C]N([C]1)C(=N[C][C][C]N([C])[C][C]O[C])[S];351.1887:[C]([C][C]N1[C][C]O[C][C]1)N=C(N2[C][C]3[C][C]([C]2)c([c])n([C]3)c=O)[S] 376.193297136 CNP0393924 C19H28N4O2S 91.0539:[C7H8-H]+;113.0594:[C5H10N2O-H]+;125.0216:[C6H9NS-2H]+;151.1335:[C9H12N2+2H]+H+;217.0682:[C12H14N2S-H]+;231.0824:[C12H14N3S-H]+;301.1409:[C16H22N4S-H]+;309.2021:[C16H26N4S+2H]+H+;349.1884:[C18H26N3O2S]+H+;351.1887:[C17H26N4O2S]+H+ UHFFFAOYSA BSJLKYPFMHHRIC 66.82813388155581 91.0539_16.8;113.0594_22.1;125.0216_22.1;151.1335_14.3;217.0682_21.1;231.0824_20.3;301.1409_53.5;309.2021_14.6;349.1884_20.0;351.1887_16.1 10 34 1866 1866_CNP0393924 0.002026197031704396 0.6848866045611923 InChI=1S/C21H28O6/c1-10(2)12-9-13(22)16-17(21(12,5)8-7-14(23)27-6)20(26)19(25)15(11(3)4)18(16)24/h11-12,24-26H,1,7-9H2,2-6H3 696.0;1508.0;1044.0;1672.0;1044.0;796.0;1144.0;796.0;2020.0 2 95.0845:C(=[C])([C])[C][C]([C])[C];109.1:C(=[C])([C])[C]([C])[C]([C])[C];113.0594:[C]([C]C(=O)O[C])[C][C];125.0216:[c]1[c]c([c]c(c1[O])[O])[O];250.0863:[C]([C]C(=O)O[C])C1([C])[C][C]C(c(c1[c][O])[c][O])=O;301.1409:[C]([C])C1([C])[C]([C]C(c2c1c(c(c([C]([C])[C])c2[O])[O])[O])=O)[C]=[C];309.2021:[C]([C]C(=O)O[C])C([C])([C]([C])C(=[C])[C])[c]c(c([c][C]([C])[C])[O])[O];349.1884:[C]([C]C(=O)O[C])C([C])([C]([C])C(=[C])[C])c1[c]c(c([C]([C])[C])c(c1[O])[O])[O];351.1887:[C]([C]C(=O)O[C])C([C])([C][C][C])c1c([C]=O)c(c([C]([C])[C])c(c1[O])[O])[O] 376.188588616 CNP0332421 C21H28O6 95.0845:[C7H11]+;109.1:[C8H13]+;113.0594:[C6H10O2-H]+;125.0216:[C6H3O3+H]+H+;250.0863:[C13H15O5-H]+;301.1409:[C18H22O4-H]+;309.2021:[C18H27O4+H]+H+;349.1884:[C20H28O5]+H+;351.1887:[C19H24O6+2H]+H+ UHFFFAOYSA DGXNORYLNOBGEV 66.51571789224805 95.0845_30.3;109.1_15.7;113.0594_22.1;125.0216_22.1;250.0863_19.3;301.1409_53.5;309.2021_14.6;349.1884_20.0;351.1887_16.1 9 34 1866 1866_CNP0332421 0.002034087648688299 0.6837301913553958 InChI=1S/C21H28O6/c1-12(2)21(25)10-7-14-16(22)8-9-20(3)17(23)6-5-13(19(24)26-4)11-15(21)18(14)27-20/h11-12,15,25H,5-10H2,1-4H3 696.0;1504.0;1256.0;1656.0;696.0;1056.0;796.0;1404.0 2 95.0184:[C][C]C(=[C])C(=O)[O];113.0594:[C][C]C(=[C])C(=O)O[C];125.0216:[C]([C]C(=[C])C(=O)[O])[C]=O;250.0863:[C]([C][C]C(=O)O[C])C(C([C])([C])O[C]=[C]C([C])=O)=O;301.1409:[C]1[C][C]=[C][C]2C3=C([C][C]C2([C][C])[O])C([C][C]C([C])(C1=O)O3)=O;309.2021:[C]([C]C(=[C][C]C([C][C])([C]([C])[C])[O])C(=O)O[C])C([C]([C])[C][C])=O;349.1884:[C]1[C]C(=[C][C]2C(=[C][C][C]C2([C]([C])[C])[O])OC([C])([C][C])C1=O)C(=O)O[C];351.1887:[C]([C]C(=[C][C](C(=C([C])C([C][C])=O)[O])C([C])([C]([C])[C])[O])C(=O)O[C])[C]=O 376.188588616 CNP0428939 C21H28O6 95.0184:[C5H5O2-2H]+;113.0594:[C6H8O2]+H+;125.0216:[C6H5O3]+;250.0863:[C13H14O5]+;301.1409:[C18H22O4-H]+;309.2021:[C18H28O4]+H+;349.1884:[C20H28O5]+H+;351.1887:[C19H25O6+H]+H+ UHFFFAOYSA FXFJOVYKAZVEJS 66.40340783383638 95.0184_27.5;113.0594_22.1;125.0216_22.1;250.0863_19.3;301.1409_53.5;309.2021_14.6;349.1884_20.0;351.1887_16.1 8 34 1866 1866_CNP0428939 0.0024700178868038696 0.6805204857711757 InChI=1S/C21H28O6/c1-10(2)13-16(22)14-11(26-4)8-12-20(3)6-5-7-21(12,19(25)27-9-20)15(14)18(24)17(13)23/h10-12,19,23,25H,5-9H2,1-4H3 696.0;1244.0;1392.0;1392.0;1492.0;1404.0;696.0;1044.0;1044.0;2020.0 2 95.0184:[C]([C])[C]=C([C]=O)[O];95.0845:[C]([C][C])[C]([C])[C][C];109.1:[C]1[C][C][C][C]C1([C])[C];113.0594:[C]([C])([C])[C]=C([C]=O)[O];125.0216:[C]([C])C([C]=O)=C([C]=O)[O];250.0863:[C]([C])([C])C=1C([C]=C(C(C1[O])=O)[C]([C])[C]([O])O[C])=O;301.1409:[C]1[C][C][C]2[C]([C][C](C3=C2C(C(=C([C][C])C3=O)[O])=O)O[C])[C]1[C];309.2021:[C]([C])[C]1[C]([C][C]([C]C([C][C]([C])[C])=O)O[C])C([C])([C])[C]O[C]1[O];349.1884:[C]1[C][C]C23[C]([C][C]([C]=C2C(C(=[C][C]([C])[C])[O])=O)O[C])C1([C])[C]O[C]3[O];351.1887:[C]([C])C([C])([C]O[C][O])[C][C][C](C1=[C]C(C(=C([C]([C])[C])C1=O)[O])=O)O[C] 376.188588616 CNP0107716 C21H28O6 95.0184:[C5H5O2-2H]+;95.0845:[C7H12-H]+;109.1:[C8H12]+H+;113.0594:[C6H8O2]+H+;125.0216:[C6H5O3]+;250.0863:[C13H14O5]+;301.1409:[C18H21O4]+;309.2021:[C18H27O4+H]+H+;349.1884:[C20H28O5]+H+;351.1887:[C19H26O6]+H+ UHFFFAOYSA DDVVXOKUZMNEAW 66.09168342612375 95.0184_27.5;95.0845_30.3;109.1_15.7;113.0594_22.1;125.0216_22.1;250.0863_19.3;301.1409_53.5;309.2021_14.6;349.1884_20.0;351.1887_16.1 10 34 1866 1866_CNP0107716 0.0024833066974651744 0.6681594989654013 InChI=1S/C21H28O6/c1-6-7-15-11-20(25-4)13(2)19(27-21(20,26-5)12-17(15)23)14-8-9-16(22)18(10-14)24-3/h6,8-10,13,15,19,22H,1,7,11-12H2,2-5H3 696.0;2032.0;448.0;1684.0;1144.0;1439.0;1324.0;2032.0;1156.0 2 91.0539:[c][c]c([c])[C][C][C];95.0184:[c]([c])c(c([c])[O])[O];95.0845:[C](=[C])[C][C]([C])[C][C];113.0594:[c]([c])c(c([c])O[C])[O];125.0216:[c]([c]c([c][O])O[C])[C][O];250.0863:[c]1[c]c([c]c(c1[O])O[C])[C]2[C][C]([C](O[C])O2)O[C];301.1409:[C](=[C])[C][C][C]C1([C]([C])[C](c2[c][c]c([c][c]2)[O])O[C]1O[C])O[C];349.1884:[C](=[C])[C][C][C]C1([C]([C])[C](c2[c][c]c(c([c]2)O[C])[O])OC1([C])O[C])O[C];351.1887:[c]1[c]c([c]c(c1[O])O[C])[C]2[C]([C])C3([C][C]([C])C([C]C3(O[C])O2)=O)O[C] 376.188588616 CNP0087921 C21H28O6 91.0539:[C7H8-H]+;95.0184:[C5H4O2-H]+;95.0845:[C7H10]+H+;113.0594:[C6H7O2+H]+H+;125.0216:[C6H6O3-H]+;250.0863:[C13H15O5-H]+;301.1409:[C18H22O4-H]+;349.1884:[C20H28O5]+H+;351.1887:[C19H25O6+H]+H+ UHFFFAOYSA OAMMTVKNLCCRSI 64.89119285474007 91.0539_16.8;95.0184_27.5;95.0845_30.3;113.0594_22.1;125.0216_22.1;250.0863_19.3;301.1409_53.5;349.1884_20.0;351.1887_16.1 9 34 1866 1866_CNP0087921 0.0021117581848678272 0.6660662709008006 InChI=1S/C21H28O6/c1-19-6-4-12(23)8-11(19)2-3-13-14-5-7-21(26,16(24)10-22)20(14)9-15(17(13)19)27-18(20)25/h8,13-15,17-18,22,25-26H,2-7,9-10H2,1H3 696.0;1539.0;1392.0;1392.0;1392.0;1504.0;1504.0;1639.0;796.0;1392.0;1392.0 2 91.0539:[C]1[C][C][C]=[C][C]1[C];95.0845:[C][C]C(=[C])[C]([C])[C];109.1:[C][C]C(=[C])[C]([C])[C][C];129.0179:C([C][O])([C]([C][C][O])[O])=O;145.016:C([C][O])([C]([C][C]([O])[O])[O])=O;149.1324:[C]1[C]C2=[C][C][C][C]C2([C])[C][C]1;187.058:[C]1[C][C]([C]([O])O1)C([C])(C([C][O])=O)[O];201.0717:[C]([C])C(C([C][O])=O)([C]1[C][C]O[C]1[O])[O];301.1409:[C]1[C]C2=[C]C([C][C][C]2[C]3[C]1[C]4[C][C][C](C54[C][C]3O[C]5[O])[O])=O;349.1884:[C]1[C]C(=[C])C([C])([C][C])[C]2[C]1[C]3[C][C]C(C([C][O])=O)(C43[C][C]2O[C]4[O])[O];351.1887:[C]([C])[C]1[C]([C])C2([C][C]([C]1[C]([C])[C][C][C]=O)O[C]2[O])C([C])(C([C][O])=O)[O] 376.188588616 CNP0211996 C21H28O6 91.0539:[C7H8-H]+;95.0845:[C7H10]+H+;109.1:[C8H12]+H+;129.0179:[C5H6O4-H]+;145.016:[C5H6O5-H]+;149.1324:[C11H14+2H]+H+;187.058:[C8H11O5]+;201.0717:[C9H13O5]+;301.1409:[C18H22O4-H]+;349.1884:[C20H28O5]+H+;351.1887:[C19H27O6]+ UHFFFAOYSA SRUYLAHMRWFSDS 64.68789997895325 91.0539_16.8;95.0845_30.3;109.1_15.7;129.0179_21.8;145.016_17.5;149.1324_17.8;187.058_23.2;201.0717_14.3;301.1409_53.5;349.1884_20.0;351.1887_16.1 11 34 1866 1866_CNP0211996 0.0025426004052841226 0.6659104440056155 InChI=1S/C21H28O6/c1-11-12-7-13(25-3)14-20(10-27-18(24)21(14,8-12)16(11)22)6-4-5-19(2)9-26-17(23)15(19)20/h12-15,17,23H,1,4-10H2,2-3H3 696.0;696.0;1404.0;1392.0;1404.0;796.0;1392.0;1044.0;1404.0 2 95.0184:[C](=[C])C([C][C]=O)=O;95.0845:[C]1[C][C][C][C][C]1[C];109.1:[C]1[C][C][C]([C])[C][C]1[C];113.0594:[C]1([C]C([C])([C])[C]O1)[O];125.0216:[C](=[C])C([C]C(=O)O[C])=O;301.1409:[C]1[C][C]C2([C]OC(C34[C][C]([C][C]([C]23)O[C])C(=[C])C4=O)=O)[C][C]1;309.2021:[C]1[C][C]C([C][O])([C][C]([C][C]([C])[C]=[C])O[C])[C]2[C]([O])O[C]C12[C];349.1884:[C]1[C][C]C2([C]OC([C]3[C][C]([C][C]([C]23)O[C])[C]=[C])=O)[C]4[C]([O])O[C]C14[C];351.1887:[C]1[C][C]C2([C]OC(C3([C][C][C][C]([C]23)O[C])[C]=O)=O)[C]4[C]([O])O[C]C14[C] 376.188588616 CNP0279047 C21H28O6 95.0184:[C5H2O2]+H+;95.0845:[C7H10]+H+;109.1:[C8H12]+H+;113.0594:[C6H10O2-H]+;125.0216:[C6H4O3]+H+;301.1409:[C18H21O4]+;309.2021:[C18H28O4]+H+;349.1884:[C20H28O5]+H+;351.1887:[C19H26O6]+H+ UHFFFAOYSA UVTPQKQQVDZGPK 64.67276617763325 95.0184_27.5;95.0845_30.3;109.1_15.7;113.0594_22.1;125.0216_22.1;301.1409_53.5;309.2021_14.6;349.1884_20.0;351.1887_16.1 9 34 1866 1866_CNP0279047 0.0024213640600230985 0.6610879787347447 InChI=1S/C21H28O6/c1-10(2)12-9-13(22)16-17(21(12,5)8-7-14(23)24)19(26)20(27-6)15(11(3)4)18(16)25/h11-12,25-26H,1,7-9H2,2-6H3,(H,23,24) 696.0;1508.0;1044.0;1672.0;1044.0;1044.0;796.0;2020.0 2 95.0845:C(=[C])([C])[C][C]([C])[C];109.1:C(=[C])([C])[C]([C])[C]([C])[C];113.0594:[C]([C]C(=O)[O])[C]([C])[C];250.0863:[C]([C]C(=O)[O])C1([C])[C][C]C([c]c1c([c]O[C])[O])=O;301.1409:[C](=[C])[C]1[C]C(c2c(c(c(c([C]([C])[C])c2[O])O[C])[O])C1([C])[C])=O;309.2021:[C]([C]C(=O)[O])C([C])([C]([C])C(=[C])[C])[c]c(c([c][C]([C])[C])O[C])[O];349.1884:[C]([C]C(=O)[O])C([C])([C]([C])C(=[C])[C])c1[c]c(c([C]([C])[C])c(c1[O])O[C])[O];351.1887:[C]([C]C(=O)[O])C([C])([C][C][C])c1c([C]=O)c(c([C]([C])[C])c(c1[O])O[C])[O] 376.188588616 CNP0249049 C21H28O6 95.0845:[C7H11]+;109.1:[C8H13]+;113.0594:[C6H9O2]+;250.0863:[C13H15O5-H]+;301.1409:[C18H22O4-H]+;309.2021:[C18H27O4+H]+H+;349.1884:[C20H28O5]+H+;351.1887:[C19H24O6+2H]+H+ UHFFFAOYSA ITAFFLUPVGOBTE 64.20441165388267 95.0845_30.3;109.1_15.7;113.0594_22.1;250.0863_19.3;301.1409_53.5;309.2021_14.6;349.1884_20.0;351.1887_16.1 8 34 1866 1866_CNP0249049 0.0019950230816840344 0.6607884636864209 InChI=1S/C21H28O6/c1-10-8-12(22)11-9-13-19(4,27-17(11)25-10)6-7-21(24)18(2,3)16-14(26-16)15(23)20(13,21)5/h10,13-14,16,24H,6-9H2,1-5H3 696.0;1056.0;1492.0;1404.0;696.0;808.0;1068.0;1592.0 2 95.0184:[C]1[C]C([C]=[C]O1)=O;113.0594:[C]([C]1[C]([C]([C])[C])O1)=O;125.0216:[C]1([C])[C]C([C]=C(O1)[O])=O;250.0863:[C]1([C])[C]C(C([C][C][C]([C])C([C]2[C]O2)=O)=C(O1)[O])=O;301.1409:[C]1[C]C2([C])[C]([C]C([C]=O)=[C]O2)C3([C])C([C]4[C](C([C])([C])[C]13)O4)=O;309.2021:[C]1[C]C2([C])[C]([C][C]=C(O[C][C])O2)[C]([C])C1(C([C])([C])[C]3[C]O3)[O];349.1884:[C]1[C]C2([C])[C]([C][C]=C(O[C]([C])[C])O2)C3([C])C([C]4[C](C([C])([C])C13[O])O4)=O;351.1887:[C]([C][C]([C])OC(=[C]C([C])=O)O[C][C])C1(C([C])([C])[C]2[C](C([C]1[C])=O)O2)[O] 376.188588616 CNP0407265 C21H28O6 95.0184:[C5H3O2]+;113.0594:[C6H8O2]+H+;125.0216:[C6H6O3-H]+;250.0863:[C13H14O5]+;301.1409:[C18H20O4]+H+;309.2021:[C18H26O4+2H]+H+;349.1884:[C20H28O5]+H+;351.1887:[C19H25O6+H]+H+ UHFFFAOYSA UHRCUSBDMVNETF 64.17532295755527 95.0184_27.5;113.0594_22.1;125.0216_22.1;250.0863_19.3;301.1409_53.5;309.2021_14.6;349.1884_20.0;351.1887_16.1 8 34 1866 1866_CNP0407265 0.0025676462732989475 0.656368478536893 InChI=1S/C21H28O6/c1-10-7-12(23)11-8-14-20(3,27-18(11)25-10)6-5-13-19(2,9-22)17-15(26-17)16(24)21(13,14)4/h10,13-15,17,22H,5-9H2,1-4H3 696.0;1056.0;1492.0;1404.0;1256.0;808.0;1056.0;1592.0 2 95.0184:[C]1[C]C([C]=[C]O1)=O;113.0594:[C]([C]1[C]([C]([C])[C])O1)=O;125.0216:[C]1([C])[C]C([C]=C(O1)[O])=O;250.0863:[C]1([C])[C]C(C([C][C][C]([C])C([C]2[C]O2)=O)=C(O1)[O])=O;301.1409:[C]1[C][C]2[C]([C])[C]3[C](C(C2([C])[C]4[C]C(C([C])=O)=[C]OC14[C])=O)O3;309.2021:[C]1[C][C](C([C])([C][O])[C]2[C]O2)[C]([C])[C]3[C][C]=C(O[C][C])OC13[C];349.1884:[C]1[C][C]2C([C])([C][O])[C]3[C](C(C2([C])[C]4[C][C]=C(O[C]([C])[C])OC14[C])=O)O3;351.1887:[C]([C])OC1=C([C][C](C([C])([C])O1)[C]([C])C([C]2[C]([C]([C])[C][O])O2)=O)C([C])=O 376.188588616 CNP0086947 C21H28O6 95.0184:[C5H3O2]+;113.0594:[C6H6O2+2H]+H+;125.0216:[C6H6O3-H]+;250.0863:[C13H14O5]+;301.1409:[C18H20O4]+H+;309.2021:[C18H26O4+2H]+H+;349.1884:[C20H28O5]+H+;351.1887:[C19H25O6+H]+H+ UHFFFAOYSA WQOKQNWHPRUKFG 63.74605702749333 95.0184_27.5;113.0594_22.1;125.0216_22.1;250.0863_19.3;301.1409_53.5;309.2021_14.6;349.1884_20.0;351.1887_16.1 8 34 1866 1866_CNP0086947 0.002512113114796494 0.6558798963718565 InChI=1S/C22H24N4O2/c1-14(2)24-22(28)25-11-16-9-18(13-25)20-7-6-19(21(27)26(20)12-16)17-5-3-4-15(8-17)10-23/h3-8,14,16,18H,9,11-13H2,1-2H3,(H,24,28) 448.0;1438.0;348.0;1539.0;1629.0;1813.0;753.0;1760.0;1977.0;1056.0;1613.0 2 91.0539:[c]1[c][c][c][c]c1[C];109.1:[c]([c])c1[C][C][C][C]n1;113.0594:[C]([C])([C])N=C([N][C])[O];125.0216:[c]1[c][c]c([c]c1C#N)-[c][c];129.0179:[c]([c])[c]-c1[c][c][c]nc1=O;151.1335:[C]([C])([C])N=[C]N1[C][C][C][C][C]1;183.0524:[c]([c])c([c]c([c])C#N)-c([c])c(n[C])=O;231.0824:[c]1[c][c]c([c]c1C#N)-c2[c][c]c3[C][C][C][C]n3[c]2;250.0863:[c]1[c]c(-[c][c][c]C#N)c(n2[C][C]3[C][C]([C][N][C]3)c12)=O;349.1884:[c]1[c][c]c([c][c]1)-c2[c][c]c3[C]4[C][C]([C]N([C]4)C(=N[C]([C])[C])[O])[C]n3c2=O;351.1887:[c]1[c][c]c([c][c]1)-c2[c][c]c3[C]4[C][C]([C]N([C]4)C(=N[C]([C])[C])[O])[C]n3c2=O 376.189926008 CNP0049298 C22H24N4O2 91.0539:[C7H4+2H]+H+;109.1:[C7H8N+2H]+H+;113.0594:[C5H10N2O-H]+;125.0216:[C9H4N-H]+;129.0179:[C8H4NO-H]+;151.1335:[C9H14N2]+H+;183.0524:[C11H7N2O]+;231.0824:[C16H12N2-H]+;250.0863:[C15H13N3O-H]+;349.1884:[C21H24N3O2-H]+;351.1887:[C21H24N3O2]+H+ UHFFFAOYSA YLDUPSWFIJRSLW 63.6986062623005 91.0539_16.8;109.1_15.7;113.0594_22.1;125.0216_22.1;129.0179_21.8;151.1335_14.3;183.0524_14.3;231.0824_20.3;250.0863_19.3;349.1884_20.0;351.1887_16.1 11 34 1866 1866_CNP0049298 0.0019813508091225834 0.6527891661423966 InChI=1S/C21H28O6/c1-6-11(2)9-16(22)26-15-8-7-14-10-21(25)17(12(3)19(24)27-21)18(23)20(14,5)13(15)4/h7,9,13,15,18,23,25H,6,8,10H2,1-5H3 708.0;1060.0;1056.0;1156.0;1392.0;1156.0;360.0;796.0;1144.0;1256.0 2 95.0184:C1([C])=[C][C]OC1=O;95.0845:[C]([C])[C]([C])C(=[C])[C];109.1:[C]1[C]=[C][C]([C])[C]([C])[C]1;113.0594:[C]([C])C([C])=[C]C(=O)[O];125.0216:C1([C])=[C]C([C])([O])OC1=O;129.0179:C1(=[C]C(=O)O[C]1[O])[C][O];250.0863:[C]([C]=C1[C]C2(C(=C([C])C(=O)O2)[C]([C]1[C])[O])[O])[C][O];301.1409:[C]1[C]=C2[C][C](C(=[C][C])[C](C2([C])[C]([C])[C]1OC([C]=[C][C])=O)[O])[O];349.1884:[C]([C])C([C])=[C]C(=O)O[C]1[C][C]=C2[C]C(C(=[C][C])[C](C2([C])[C]1[C])[O])([O])[O];351.1887:[C]([C])C([C])=[C]C(=O)O[C][C]([C])C1([C])[C][C]C2(C(=C([C])C(=O)O2)[C]1[O])[O] 376.188588616 CNP0325123 C21H28O6 95.0184:[C5H2O2]+H+;95.0845:[C7H10]+H+;109.1:[C8H11+H]+H+;113.0594:[C6H9O2]+;125.0216:[C6H6O3-H]+;129.0179:[C5H3O4+H]+H+;250.0863:[C13H15O5-H]+;301.1409:[C18H23O4-2H]+;349.1884:[C20H28O5]+H+;351.1887:[C19H25O6+H]+H+ UHFFFAOYSA GOYCTRMVTOTXSN 63.39843665954484 95.0184_27.5;95.0845_30.3;109.1_15.7;113.0594_22.1;125.0216_22.1;129.0179_21.8;250.0863_19.3;301.1409_53.5;349.1884_20.0;351.1887_16.1 10 34 1866 1866_CNP0325123 0.002603940358128138 0.65274899353644 InChI=1S/C21H28O6/c1-12-9-21(24-4)18(2)15(5-6-16(27-21)19(18,3)23)20(12)10-14(26-17(20)22)13-7-8-25-11-13/h7-8,11-12,14-16,23H,5-6,9-10H2,1-4H3 708.0;1355.0;808.0;1504.0;1144.0;696.0;1056.0;2132.0 2 95.0184:[c]1[c]c([c]o1)[C][O];113.0594:[C]([C])[C]1[C][C]OC1=O;125.0216:[c]1[c]c([c]o1)[C]O[C]=O;250.0863:[c]1[c]c([c]o1)[C]2[C][C]([C]([C])[C][C](O[C])[O])C(=O)O2;301.1409:[C]1[C][C]2[C]([C])[C]([C][C]([C])C32[C][C](c4[c][c]o[c]4)OC3=O)O[C]1;309.2021:[C]1[C][C]2C3([C])C([C])([C]1OC3([C][C]([C])[C]2[C][C]([c][c])[O])O[C])[O];349.1884:[C]1[C][C]2C3([C])C([C])([C]1OC3([C][C]([C])[C]2[C][C](c4[c][c]o[c]4)[O])O[C])[O];351.1887:[C]1[C][C]2C3([C])C([C])([C]1OC3([C][C]([C])C42[C][C]([c][c]o)OC4=O)O[C])[O] 376.188588616 CNP0256896 C21H28O6 95.0184:[C5H4O2-H]+;113.0594:[C6H7O2+H]+H+;125.0216:[C6H4O3]+H+;250.0863:[C13H15O5-H]+;301.1409:[C18H20O4]+H+;309.2021:[C18H26O4+2H]+H+;349.1884:[C20H28O5]+H+;351.1887:[C19H26O6]+H+ UHFFFAOYSA AIHACJYGATZDDL 63.39453512357231 95.0184_27.5;113.0594_22.1;125.0216_22.1;250.0863_19.3;301.1409_53.5;309.2021_14.6;349.1884_20.0;351.1887_16.1 8 34 1866 1866_CNP0256896 0.002083815577148116 0.6527163355726101 InChI=1S/C22H24N4O2/c1-24(2)14-21(27)25-11-16-9-18(13-25)20-7-6-19(22(28)26(20)12-16)17-5-3-4-15(8-17)10-23/h3-8,16,18H,9,11-14H2,1-2H3 448.0;1438.0;348.0;1539.0;1629.0;1813.0;753.0;1760.0;1977.0;1422.0;1613.0 2 91.0539:[c]1[c][c][c][c]c1[C];109.1:[c]([c])c1[C][C][C][C]n1;113.0594:C([C]N([C])[C])([N][C])=O;125.0216:[c]1[c][c]c([c]c1C#N)-[c][c];129.0179:[c]([c])[c]-c1[c][c][c]nc1=O;151.1335:[c]([c])c1[C]2[C][C]([C][N][C]2)[C]n1;183.0524:[c]([c])c([c]c([c])C#N)-c([c])c(n[C])=O;231.0824:[c]1[c][c]c([c]c1C#N)-c2[c][c]c3[C][C][C][C]n3[c]2;250.0863:[c]1[c]c(-[c][c][c]C#N)c(n2[C][C]3[C][C]([C][N][C]3)c12)=O;349.1884:[c]1[c][c]c([c][c]1)-c2[c][c]c3[C]4[C][C]([C]N([C]4)C([C]N([C])[C])=O)[C]n3c2=O;351.1887:[c]1[c][c]c([c][c]1)-c2[c][c]c3[C]4[C][C]([C]N([C]4)C([C]N([C])[C])=O)[C]n3c2=O 376.189926008 CNP0076583 C22H24N4O2 91.0539:[C7H4+2H]+H+;109.1:[C7H8N+2H]+H+;113.0594:[C5H10N2O-H]+;125.0216:[C9H4N-H]+;129.0179:[C8H4NO-H]+;151.1335:[C9H12N2+2H]+H+;183.0524:[C11H7N2O]+;231.0824:[C16H12N2-H]+;250.0863:[C15H13N3O-H]+;349.1884:[C21H24N3O2-H]+;351.1887:[C21H24N3O2]+H+ UHFFFAOYSA XWUBQJGJURIXMI 63.39136340449564 91.0539_16.8;109.1_15.7;113.0594_22.1;125.0216_22.1;129.0179_21.8;151.1335_14.3;183.0524_14.3;231.0824_20.3;250.0863_19.3;349.1884_20.0;351.1887_16.1 11 34 1866 1866_CNP0076583 0.0019794198339245796 0.6469784835642343 InChI=1S/C21H28O6/c1-7-12(3)21(24-6)20(5)17-14(25-18(20)23)8-11(2)13-9-16(22)19(4,26-13)10-15(17)27-21/h7,9,11,14-15,17H,8,10H2,1-6H3 696.0;796.0;1056.0;1404.0;808.0;1504.0;1520.0;1504.0 2 95.0184:[C]1=[C]C([C]([C])O1)=O;113.0594:[C]([C])=C([C])[C](O[C])[O];125.0216:[C]1([C]OC([C]1[C])=O)[C][O];250.0863:[C]1=[C]C(C([C])([C][C]([C]2[C]([C])OC([C]2[C])=O)[O])O1)=O;301.1409:[C]([C])=C([C])[C]1C2([C])[C]3[C]([C][C]([C])[C]O[C]([C])[C][C]3O1)OC2=O;309.2021:[C]([C])=C([C])C1(C([C])([C][C]([C][C][C])O1)C(=O)O[C][C][C][C])O[C];349.1884:[C]([C])=C([C])C1(C2([C])[C]3[C]([C][C]([C])C(=[C])O[C]([C])[C][C]3O1)OC2=O)O[C];351.1887:[C]([C])=C([C])C1(C2([C])[C]([C]([C][C][C])OC2=O)[C]([C]C([C])([C]=O)[O])O1)O[C] 376.188588616 CNP0381704 C21H28O6 95.0184:[C5H4O2-H]+;113.0594:[C6H10O2-H]+;125.0216:[C6H6O3-H]+;250.0863:[C13H14O5]+;301.1409:[C18H23O4-2H]+;309.2021:[C18H27O4+H]+H+;349.1884:[C20H28O5]+H+;351.1887:[C19H27O6]+ UHFFFAOYSA PISVQOQYIVIAHW 62.83410714783236 95.0184_27.5;113.0594_22.1;125.0216_22.1;250.0863_19.3;301.1409_53.5;309.2021_14.6;349.1884_20.0;351.1887_16.1 8 34 1866 1866_CNP0381704 0.002756373570930172 0.6454512699565804 InChI=1S/C21H28O6/c22-15-12-19(26)21(20(27)13-15)17(24)8-6-4-2-1-3-5-7-14-9-10-16(23)18(25)11-14/h9-11,15,22-23,25-26H,1-8,12-13H2 696.0;1772.0;1224.0;1244.0;1572.0;1572.0;1144.0;1044.0;1572.0;1056.0;2120.0 2 91.0539:[C]([C])[C]c([c][c])[c];95.0184:[C]([C])C([C]=[C][O])=O;95.0845:[C]([C])[C][C]c([c])[c];109.1:[C][C][C][C][C]c([c])[c];113.0594:[C]([C])[C]C([C]=[C][O])=O;125.0216:[C]([C])C(C(=[C][O])[C]=O)=O;149.1324:[C]([C][C][C][C]c([c][c])[c])[C][C];301.1409:[C]([C][C][C][C]c1[c][c][c]c([c]1)[O])[C][C][C]C(C(=[C][O])[C]=O)=O;309.2021:[C]([C][C][C][C]c([c])[c][c][O])[C][C][C]C([C]=C([C][C]([C])[O])[O])=O;349.1884:[C]([C][C][C][C]c1[c][c]c(c([c]1)[O])[O])[C][C][C]C([C]=C([C][C]([C])[O])[O])=O;351.1887:[C]([C][C][C][C][c][c]c([c][O])[O])[C][C][C]C(C1=C([C][C]([C]C1=O)[O])[O])=O 376.188588616 CNP0178179 C21H28O6 91.0539:[C7H9-2H]+;95.0184:[C5H5O2-2H]+;95.0845:[C7H10]+H+;109.1:[C8H12]+H+;113.0594:[C6H7O2+H]+H+;125.0216:[C6H5O3]+;149.1324:[C11H17]+;301.1409:[C18H20O4]+H+;309.2021:[C18H26O4+2H]+H+;349.1884:[C20H28O5]+H+;351.1887:[C19H26O6]+H+ UHFFFAOYSA VNUOQDKYXMTUDP 62.6857852083881 91.0539_16.8;95.0184_27.5;95.0845_30.3;109.1_15.7;113.0594_22.1;125.0216_22.1;149.1324_17.8;301.1409_53.5;309.2021_14.6;349.1884_20.0;351.1887_16.1 11 34 1866 1866_CNP0178179 0.00202971548722514 0.6437332429014785 InChI=1S/C21H28O6/c1-10-8-21(10)17(25)11-12(13(23)18(21)26)20(4)7-5-6-19(2,3)16(20)14(24)15(11)27-9-22/h9-10,14-16,18,24,26H,5-8H2,1-4H3 460.0;1244.0;1492.0;1392.0;1044.0;696.0;1044.0;1656.0;1156.0 2 95.0184:[C]1[C][C]1[C]([C]=O)[O];109.1:[C]1[C][C][C]([C])[C][C]1[C];113.0594:[C]1([C])[C][C]1[C]([C]=O)[O];125.0216:[C]1[C]C1([C]=O)[C]([C]=O)[O];129.0179:[C]([C][C]=O)([C][O])O[C]=O;250.0863:[C]([C])C1([C])C(C(=C(C([C]1[O])=O)[C][C])[C]O[C]=O)=O;301.1409:[C]1([C])[C]C12C(C3=C(C([C]2[O])=O)[C]([C])[C]([C]([C]3)[O])C([C])([C])[C])=O;349.1884:[C]1[C][C]C2([C])C3=C([C]([C]([C]2C1([C])[C])[O])[O])C(C4([C][C]4[C])[C](C3=O)[O])=O;351.1887:[C]([C][C])C([C])([C])[C][C]([C](C1=[C]C([C](C([C])([C][C])C1=O)[O])=O)O[C]=O)[O] 376.188588616 CNP0295446 C21H28O6 95.0184:[C5H5O2-2H]+;109.1:[C8H13]+;113.0594:[C6H8O2]+H+;125.0216:[C6H5O3]+;129.0179:[C5H4O4]+H+;250.0863:[C13H13O5]+H+;301.1409:[C18H22O4-H]+;349.1884:[C20H27O5+H]+H+;351.1887:[C19H25O6+H]+H+ UHFFFAOYSA RCAKXKBFFJMSBP 62.518931597633625 95.0184_27.5;109.1_15.7;113.0594_22.1;125.0216_22.1;129.0179_21.8;250.0863_19.3;301.1409_53.5;349.1884_20.0;351.1887_16.1 9 34 1866 1866_CNP0295446 0.002320835215088616 0.6393902319045227 InChI=1S/C17H24N6O4/c1-8-14(9(2)27-21-8)19-17(26)18-12-5-11(15(24)16(12)25)6-23-7-13(20-22-23)10-3-4-10/h7,10-12,15-16,24-25H,3-6H2,1-2H3,(H2,18,19,26) 1022.0;1325.0;753.0;1201.0;1818.0;405.0;1730.0;1201.0;1044.0;1044.0 2 95.0184:c1([C])c([c]no1)[N];109.1:[C]1[C][C]1[c][c]n[C][C];113.0594:c1([C])c(c([C])on1)[N];125.0216:c([C])([c][N]C(=[N])[O])o[n];129.0179:[C]([C]N=C([N])[O])([C][O])[O];183.0524:c1([C])c([c]no1)[N]C(=N[C][C][O])[O];250.0863:[C]1([C][C]([C]([C]1[O])[O])N=C([N])[O])[C]n2[c]c([C])nn2;301.1409:[C]1[C][C]1c2[c]n([C][C][C][C]N=C([N]c3[c]noc3[C])[O])nn2;349.1884:[C]1[C][C]1[c][c]n[C][C]2[C][C]([C]([C]2[O])[O])N=C([N]c3c([C])noc3[C])[O];351.1887:[C]1[C][C]1c2[c]n([C][C]3[C][C]([C]([C]3[O])[O])N=C([N][c]c([C])o[n])[O])nn2 376.18590324799993 CNP0023868 C17H24N6O4 95.0184:[C4H4N2O-H]+;109.1:[C7H9N+H]+H+;113.0594:[C5H7N2O+H]+H+;125.0216:[C4H5N3O2-2H]+;129.0179:[C4H7N2O3-2H]+;183.0524:[C7H8N3O3]+H+;250.0863:[C10H14N5O3-2H]+;301.1409:[C14H17N6O2]+;349.1884:[C17H24N4O4]+H+;351.1887:[C15H21N6O4+H]+H+ UHFFFAOYSA DGJVGNPNRZKFLO 62.09714134454271 95.0184_27.5;109.1_15.7;113.0594_22.1;125.0216_22.1;129.0179_21.8;183.0524_14.3;250.0863_19.3;301.1409_53.5;349.1884_20.0;351.1887_16.1 10 34 1866 1866_CNP0023868 0.001940059366286407 0.6392332476441869 InChI=1S/C21H28O6/c1-13(8-9-18(24)25)6-5-7-14(2)10-11-21-17(23)12-15(3)19(20(21)27-21)26-16(4)22/h6,10,12,19-20H,5,7-9,11H2,1-4H3,(H,24,25) 696.0;1060.0;1244.0;696.0;696.0;348.0;1044.0;796.0;796.0 2 95.0184:[C](=[C])[C]OC([C])=O;95.0845:[C]([C][C])=C([C])[C][C];109.1:[C]([C][C]C([C])=[C])=[C][C];113.0594:[C]([C]C([C])=[C])C(=O)[O];125.0216:[C](=[C][C]=O)[C]OC([C])=O;149.1324:[C]([C][C]C([C])=[C][C])=C([C])[C][C];301.1409:[C]([C][C]C([C])=[C][C]C12C([C]=C([C])[C]([C]1O2)OC([C])=O)=O)=[C][C];349.1884:[C]([C][C]C([C])=[C][C][C]1[C]([C](C([C])=[C])OC([C])=O)O1)=C([C])[C][C]C(=O)[O];351.1887:[C]([C][C]C([C])=[C][C]C1(C([C])=O)[C]([C]OC([C])=O)O1)=C([C])[C][C]C(=O)[O] 376.188588616 CNP0072487 C21H28O6 95.0184:[C5H5O2-2H]+;95.0845:[C7H11]+;109.1:[C8H12]+H+;113.0594:[C6H9O2]+;125.0216:[C6H5O3]+;149.1324:[C11H18-H]+;301.1409:[C18H22O4-H]+;349.1884:[C20H28O5]+H+;351.1887:[C19H25O6+H]+H+ UHFFFAOYSA VCQNCKMTKVXQKA 62.081895140712064 95.0184_27.5;95.0845_30.3;109.1_15.7;113.0594_22.1;125.0216_22.1;149.1324_17.8;301.1409_53.5;349.1884_20.0;351.1887_16.1 9 34 1866 1866_CNP0072487 0.0024561014879131557 0.636599301691316 InChI=1S/C21H28O6/c1-10(2)13-16(23)14-11(22)8-12-20(3)6-5-7-21(12,9-27-19(20)25)15(14)17(24)18(13)26-4/h10,12,19,23-25H,5-9H2,1-4H3 696.0;1392.0;2020.0;1492.0;1404.0;1404.0;1044.0;2020.0 2 95.0184:C([C][C])([c][c][O])=O;95.0845:[C]([C][C])[C]([C])[C][C];113.0594:[C]([C][C][C]([C])[C][O])=O;250.0863:[C]([C])([C])c1c(c([C]=O)c(c(c1O[C])[O])[C][C][O])[O];301.1409:[C]1[C][C][C]2[C]([C]C(c3c2c(c(c([C][C])c3[O])O[C])[O])=O)[C]1[C];309.2021:[C]([C])C1([C]O[C](C([C])([C])[C]1[C])[O])[c]c(c([c][C]([C])[C])O[C])[O];349.1884:[C]1[C][C]C2([C]O[C](C1([C])[C]2[C])[O])c3[c]c(c([C]([C])[C])c(c3[O])O[C])[O];351.1887:[C]([C])C([C])([C][C]C(c1[c]c(c(c([C]([C])[C])c1[O])O[C])[O])=O)[C]([O])O[C] 376.188588616 CNP0150745 C21H28O6 95.0184:[C5H4O2-H]+;95.0845:[C7H12-H]+;113.0594:[C6H8O2]+H+;250.0863:[C13H14O5]+;301.1409:[C18H21O4]+;309.2021:[C18H27O4+H]+H+;349.1884:[C20H28O5]+H+;351.1887:[C19H26O6]+H+ UHFFFAOYSA IULNRTXGLGQYFK 61.82608811400456 95.0184_27.5;95.0845_30.3;113.0594_22.1;250.0863_19.3;301.1409_53.5;309.2021_14.6;349.1884_20.0;351.1887_16.1 8 34 1866 1866_CNP0150745 0.0019857058830230244 0.6320980088308095 InChI=1S/C21H28O6/c1-7-11(2)18(23)26-17-16-12(3)19(24)27-21(16,25-6)10-14-8-9-15(22)13(4)20(14,17)5/h7-8,13,15,17,22H,9-10H2,1-6H3 708.0;1060.0;1056.0;1392.0;1044.0;1256.0;696.0;796.0;1156.0 2 95.0184:C1([C])=[C][C]OC1=O;95.0845:[C]([C])[C]([C])C(=[C])[C];109.1:[C]1[C]=[C][C]([C])[C]([C])[C]1;113.0594:[C]([C])=C([C])C(=O)O[C];125.0216:C1([C])=[C][C](O[C])OC1=O;250.0863:C1([C])=C2[C]([C]([C])C(=[C])[C]C2(O[C])OC1=O)O[C]=O;301.1409:[C]([C])=C([C])C(=O)O[C]1C2=C([C])C(=O)O[C]2[C]C(=[C])C1([C])[C][C];349.1884:[C]([C])=C([C])C(=O)O[C]1C(=[C][C])C([C]C2=[C][C][C]([C]([C])C21[C])[O])(O[C])[O];351.1887:[C]([C])=C([C])C(=O)O[C]1C2=C([C])C(=O)OC2([C][C]C1([C])[C]([C])[C][O])O[C] 376.188588616 CNP0242845 C21H28O6 95.0184:[C5H2O2]+H+;95.0845:[C7H10]+H+;109.1:[C8H10+2H]+H+;113.0594:[C6H8O2]+H+;125.0216:[C6H6O3-H]+;250.0863:[C13H13O5]+H+;301.1409:[C18H19O4+H]+H+;349.1884:[C20H28O5]+H+;351.1887:[C19H25O6+H]+H+ UHFFFAOYSA UFRLMTUHNLTWIZ 61.38892563474762 95.0184_27.5;95.0845_30.3;109.1_15.7;113.0594_22.1;125.0216_22.1;250.0863_19.3;301.1409_53.5;349.1884_20.0;351.1887_16.1 9 34 1866 1866_CNP0242845 0.0026494079715756545 0.631174351405371 InChI=1S/C21H28O6/c1-6-7-14-10-18(25-4)21(23)20(12-14,26-5)13(2)19(27-21)15-8-9-16(22)17(11-15)24-3/h6,8-9,11-13,18-19,22-23H,1,7,10H2,2-5H3 1324.0;1156.0;448.0;1684.0;1308.0;1256.0;1324.0;2032.0;1056.0 2 91.0539:[C](=[C])[C]C([C][C])=[C];95.0184:[c]([c])c(c([c])[O])[O];95.0845:[C](=[C])[C]C([C][C])=[C];113.0594:[c]([c])c(c([c])O[C])[O];125.0216:[c]([c]c([c][O])O[C])[C][O];250.0863:[c]1[c]c([c]c(c1[O])O[C])[C]2[C]C([C])([C]([O])O2)O[C];301.1409:[C](=[C])[C][C]=[C]C1([C]([C])[C](c2[c][c][c]c([c]2)O[C])O[C]1[O])O[C];349.1884:[C](=[C])[C]C=1[C][C](C2(C([C]1)([C]([C])[C](c([c][c])[c][c]O[C])O2)O[C])[O])O[C];351.1887:[c]1[c]c([c]c(c1[O])O[C])[C]2[C]([C])C3([C]=C([C])[C][C](C3([O])O2)O[C])O[C] 376.188588616 CNP0212617 C21H28O6 91.0539:[C7H8-H]+;95.0184:[C5H4O2-H]+;95.0845:[C7H8+2H]+H+;113.0594:[C6H7O2+H]+H+;125.0216:[C6H6O3-H]+;250.0863:[C13H14O5]+;301.1409:[C18H20O4]+H+;349.1884:[C20H27O5+H]+H+;351.1887:[C19H25O6+H]+H+ UHFFFAOYSA UCMHXCKGRXVSBJ 61.29922065828819 91.0539_16.8;95.0184_27.5;95.0845_30.3;113.0594_22.1;125.0216_22.1;250.0863_19.3;301.1409_53.5;349.1884_20.0;351.1887_16.1 9 34 1866 1866_CNP0212617 0.002072374624622705 0.6266493387527085 InChI=1S/C21H28O6/c1-10(9-22)11-8-12-13(15(24)14(11)23)21-7-5-6-20(2,3)18(21)17(16(12)26-4)27-19(21)25/h8,10,16-18,22-24H,5-7,9H2,1-4H3 708.0;1392.0;1920.0;1244.0;1492.0;1392.0;1224.0;1772.0;808.0 2 95.0184:[c]([c])[c]c([c][O])[O];95.0845:[C]([C][C][C])[C]([C])[C];109.1:[C]([C])[C][C]C([C])([C])[C];113.0594:[C]([C])([C][O])c([c])[c][O];125.0216:[C]([C][O])c([c])c([c][O])[O];250.0863:[c]1[c]c2c(c(c1[O])[O])C3([C])[C][C]([C]2O[C])OC3=O;301.1409:[C]1[C][C]C23c4c([c][c][c]c4[O])[C]([C]([C]2C1([C])[C])OC3=O)O[C];349.1884:[C]1[C][C][C]2c3c([c]c([C]([C])[C][O])c(c3[O])[O])[C]([C]([C]2C1([C])[C])[O])O[C];351.1887:[C]([C])C([C])([C])[C][C]([C](c1[c]c([C]([C])[C][O])c(c([c]1)[O])[O])O[C])O[C]=O 376.188588616 CNP0243873 C21H28O6 95.0184:[C5H3O2]+;95.0845:[C7H12-H]+;109.1:[C8H13]+;113.0594:[C6H9O2]+;125.0216:[C6H7O3-2H]+;250.0863:[C13H11O5+2H]+H+;301.1409:[C18H19O4+H]+H+;349.1884:[C20H28O5]+H+;351.1887:[C19H26O6]+H+ UHFFFAOYSA QLWKXHVBCICFIH 60.85975452906495 95.0184_27.5;95.0845_30.3;109.1_15.7;113.0594_22.1;125.0216_22.1;250.0863_19.3;301.1409_53.5;349.1884_20.0;351.1887_16.1 9 34 1866 1866_CNP0243873 0.0019850613767861437 0.6250071727763887 InChI=1S/C21H28O6/c1-20(12-27-19(26)7-6-18(24)25)8-3-9-21(2)15-5-4-13(22)10-14(15)16(23)11-17(20)21/h10,15,17H,3-9,11-12H2,1-2H3,(H,24,25) 696.0;1392.0;1392.0;1492.0;1044.0;1044.0;796.0;1592.0 2 95.0184:C([C])([C]=[C][C]=O)=O;95.0845:[C][C][C][C]([C])[C][C];109.1:[C]1[C][C][C]([C])[C][C]1[C];113.0594:C([C])(=O)O[C][C]([C])[C];301.1409:[C]1[C]C([C]=C2[C]1C3([C])[C][C][C][C]([C]OC([C])=O)[C]3[C]C2=O)=O;309.2021:[C]([C]C(=O)[O])C(=O)O[C]C1([C])[C][C][C]C([C])([C]([C])[C]=[C])[C]1[C];349.1884:[C]([C])[C]1C(=[C])C([C][C]2C([C])([C][C][C]C12[C])[C]OC([C][C]C(=O)[O])=O)=O;351.1887:[C]([C][C]=O)[C]C([C])([C][C])[C]([C][C]=O)C([C])([C])[C]OC([C][C]C(=O)[O])=O 376.188588616 CNP0240034 C21H28O6 95.0184:[C5H3O2]+;95.0845:[C7H12-H]+;109.1:[C8H13]+;113.0594:[C6H9O2]+;301.1409:[C18H22O4-H]+;309.2021:[C18H26O4+2H]+H+;349.1884:[C20H28O5]+H+;351.1887:[C19H27O6]+ UHFFFAOYSA PDDQOPSHCYJCNP 60.70026849431746 95.0184_27.5;95.0845_30.3;109.1_15.7;113.0594_22.1;301.1409_53.5;309.2021_14.6;349.1884_20.0;351.1887_16.1 8 34 1866 1866_CNP0240034 0.0022512175544716954 0.6229662334407574 InChI=1S/C21H28O6/c1-11-8-13-12(18(24)25-11)9-15-20(4,26-13)7-6-14-19(2,3)27-17(23)10-16(22)21(14,15)5/h8,14-16,22H,6-7,9-10H2,1-5H3 708.0;1072.0;1156.0;1504.0;1416.0;1504.0;1156.0;708.0;1068.0 2 95.0184:[c]1[c][c][c]c(=O)o1;95.0845:[C]([C])([C]([C])[C])[C][C];109.1:[C][C][C]([C]([C])[C])[C][C];113.0594:[C][C]C(=O)O[C]([C])[C];125.0216:c1([C])[c]c([c]c(=O)o1)[O];250.0863:c1([C])[c][c]c([C][C][C]([C])[C]([C]C(=O)[O])[O])c(=O)o1;301.1409:[C]1[C][C]C([C])([C]2[C]c3c([c]c([C])oc3=O)OC12[C])[C][C][C]=O;349.1884:[C]1[C][C](C([C])([C])[O])C([C])([C]2[C]c3c([c]c([C])oc3=O)OC12[C])[C]([C])[O];351.1887:[C]1[C][C]2C([C])([C])OC([C][C](C2([C])[C]3[C]c(c([c])OC13[C])c(=O)o)[O])=O 376.188588616 CNP0163999 C21H28O6 95.0184:[C5HO2+H]+H+;95.0845:[C7H12-H]+;109.1:[C8H14-H]+;113.0594:[C6H7O2+H]+H+;125.0216:[C6H4O3]+H+;250.0863:[C13H14O5]+;301.1409:[C18H20O4]+H+;349.1884:[C20H28O5]+H+;351.1887:[C19H25O6+H]+H+ UHFFFAOYSA JZUWHWXBAGVOIA 60.50205386407072 95.0184_27.5;95.0845_30.3;109.1_15.7;113.0594_22.1;125.0216_22.1;250.0863_19.3;301.1409_53.5;349.1884_20.0;351.1887_16.1 9 34 1866 1866_CNP0163999 0.0019836367416472345 0.622958676701288 InChI=1S/C21H28O6/c1-11-6-7-16(12(2)10-26-14(4)23)21(27-15(5)24)20-17(11)9-19(25)18(20)8-13(3)22/h11,16-17,21H,2,6-10H2,1,3-5H3 696.0;1144.0;1244.0;1044.0;1756.0;1056.0;696.0;808.0 2 95.0184:C(=[C])([C]O[C]=O)[C];95.0845:[C]([C][C][C])[C][C]=[C];109.1:[C]([C][C][C])[C]C(=[C])[C];113.0594:C(=[C])([C]OC([C])=O)[C];250.0863:C(=[C])([C]OC([C])=O)[C][C]([C][C][C][C]=O)OC([C])=O;301.1409:[C]1[C][C][C]2[C]C(C([C]C([C])=O)=C2[C]([C]1C(=[C])[C])OC([C])=O)=O;349.1884:[C]1[C][C]([C])[C]([C])C(=[C][C]C([C])=O)[C]([C]1C(=[C])[C]OC([C])=O)OC([C])=O;351.1887:[C]([C][C][C])[C](C(=[C])[C]OC([C])=O)[C]([C]=C([C]C([C])=O)[C]=O)OC([C])=O 376.188588616 CNP0126680 C21H28O6 95.0184:[C5H5O2-2H]+;95.0845:[C7H11]+;109.1:[C8H13]+;113.0594:[C6H8O2]+H+;250.0863:[C13H15O5-H]+;301.1409:[C18H22O4-H]+;349.1884:[C20H28O5]+H+;351.1887:[C19H25O6+H]+H+ UHFFFAOYSA IOQQTTLXCIGHQO 60.50131995870977 95.0184_27.5;95.0845_30.3;109.1_15.7;113.0594_22.1;250.0863_19.3;301.1409_53.5;349.1884_20.0;351.1887_16.1 8 34 1866 1866_CNP0126680 0.0023284350632630144 0.6217977170316409 InChI=1S/C21H28O6/c1-10(2)20(24)27-19-16-11(3)9-25-18(16)17(23)14-7-8-15(26-13(5)22)12(4)21(14,19)6/h9-10,12,14-15,19H,7-8H2,1-6H3 696.0;1324.0;1144.0;1492.0;1056.0;796.0;808.0;2020.0 2 95.0184:[c]1[c]oc([c]1)[C]=O;95.0845:[C][C][C][C]([C])[C][C];109.1:[C]1[C][C][C]([C])[C]([C])[C]1;113.0594:[C]([C])[C]([C])OC([C])=O;301.1409:[C]1[C][C]2C(c3c(c([C])[c]o3)[C](C2([C])[C]([C])[C]1)OC([C][C])=O)=O;309.2021:[C]([C])([C])C(=O)O[C]([c][c][C])C([C])([C]([C])[C]([C])OC([C])=O)[C][C];349.1884:[C]1[C][C]C([C])([C]([C])[C]1OC([C])=O)[C](c2c([C])[c]o[c]2)OC([C]([C])[C])=O;351.1887:[C]1[C][C]2C(c([c][C](C2([C])[C]([C])[C]1OC([C])=O)OC([C]([C])[C])=O)o[c])=O 376.188588616 CNP0213365 C21H28O6 95.0184:[C5HO2+H]+H+;95.0845:[C7H12-H]+;109.1:[C8H13]+;113.0594:[C6H10O2-H]+;301.1409:[C18H22O4-H]+;309.2021:[C18H27O4+H]+H+;349.1884:[C20H28O5]+H+;351.1887:[C19H25O6+H]+H+ UHFFFAOYSA IJCGYKJLAZFDNU 60.38856835084324 95.0184_27.5;95.0845_30.3;109.1_15.7;113.0594_22.1;301.1409_53.5;309.2021_14.6;349.1884_20.0;351.1887_16.1 8 34 1866 1866_CNP0213365 0.001973061502003651 0.6208174777383165 InChI=1S/C21H28O6/c1-13(22)7-9-21(2)16(5-4-6-17(21)20(24)25-3)15-11-18(27-19(15)23)14-8-10-26-12-14/h8,10,12-13,17-18,22H,4-7,9,11H2,1-3H3 708.0;1355.0;808.0;796.0;696.0;796.0;2132.0 2 95.0184:[c]1[c]c([c]o1)[C][O];113.0594:[C][C][C][C]C(=O)O[C];125.0216:[c]1[c]c([c]o1)[C]O[C]=O;301.1409:[C]1[C][C][C]C([C])([C][C][C][O])C1=C2[C][C](c3[c][c]o[c]3)OC2=O;309.2021:[C]1[C][C][C](C(=O)O[C])C([C])([C][C][C]([C])[O])C1=[C][C][C]([c][c])[O];349.1884:[C]1[C][C][C](C(=O)O[C])C([C])([C][C][C]([C])[O])C1=[C][C][C](c2[c][c]o[c]2)[O];351.1887:[C]1[C][C][C](C(=O)O[C])C([C])([C][C][C]([C])[O])C1=C2[C][C]([c][c]o)OC2=O 376.188588616 CNP0288398 C21H28O6 95.0184:[C5H4O2-H]+;113.0594:[C6H10O2-H]+;125.0216:[C6H4O3]+H+;301.1409:[C18H22O4-H]+;309.2021:[C18H26O4+2H]+H+;349.1884:[C20H28O5]+H+;351.1887:[C19H26O6]+H+ UHFFFAOYSA AXDVKAQGXXYSTO 60.29336818213292 95.0184_27.5;113.0594_22.1;125.0216_22.1;301.1409_53.5;309.2021_14.6;349.1884_20.0;351.1887_16.1 7 34 1866 1866_CNP0288398 0.0020292687778710656 0.6208174777383165 InChI=1S/C21H28O6/c1-13-6-9-20(2)15(18(22)24-3)5-4-8-21(20,27-13)16-11-17(26-19(16)23)14-7-10-25-12-14/h7,10,12-13,15-17H,4-6,8-9,11H2,1-3H3 708.0;1355.0;808.0;796.0;696.0;796.0;2132.0 2 95.0184:[c]1[c]c([c]o1)[C][O];113.0594:[C]([C][C])[C]C(=O)O[C];125.0216:[c]1[c]c([c]o1)[C]O[C]=O;301.1409:[C]1[C][C]C2([C]3[C][C](c4[c][c]o[c]4)OC3=O)C([C])([C][C][C]O2)[C]1;309.2021:[C]1[C][C]C2([C][C][C]([c][c])[O])C([C])([C][C][C]([C])O2)[C]1C(=O)O[C];349.1884:[C]1[C][C]C2([C][C][C](c3[c][c]o[c]3)[O])C([C])([C][C][C]([C])O2)[C]1C(=O)O[C];351.1887:[C]1[C][C]C2([C]3[C][C]([c][c]o)OC3=O)C([C])([C][C][C]([C])O2)[C]1C(=O)O[C] 376.188588616 CNP0424027 C21H28O6 95.0184:[C5H4O2-H]+;113.0594:[C6H10O2-H]+;125.0216:[C6H4O3]+H+;301.1409:[C18H22O4-H]+;309.2021:[C18H26O4+2H]+H+;349.1884:[C20H28O5]+H+;351.1887:[C19H26O6]+H+ UHFFFAOYSA CMHCCNXDXQAPAG 60.29336818213292 95.0184_27.5;113.0594_22.1;125.0216_22.1;301.1409_53.5;309.2021_14.6;349.1884_20.0;351.1887_16.1 7 34 1866 1866_CNP0424027 0.0020064400050379635 0.6182661290858879 InChI=1S/C21H28O6/c1-13(2)21-11-7-14(3)20(19(24)27-21,16(21)5-6-17(22)25-4)10-8-15-9-12-26-18(15)23/h9,14,16H,1,5-8,10-12H2,2-4H3 708.0;1072.0;1256.0;1504.0;1404.0;448.0;796.0 2 95.0184:[C][C]C(=[C])C(=O)[O];109.1:[C]([C][C][C])[C]C(=[C])[C];113.0594:[C][C]C1=[C][C]OC1=O;250.0863:[C]([C][C][C]([C][C]C1=[C][C]OC1=O)[C]=O)C(=O)O[C];301.1409:[C][C][C]1C2([C][C]C3=[C][C]OC3=O)[C]([C])[C][C]C1([C]=[C])OC2=O;349.1884:[C]([C][C]1C2([C][C][C]=[C][C][O])[C]([C])[C][C]C1(C(=[C])[C])OC2=O)C(=O)O[C];351.1887:[C]([C][C]1C2([C][C][C]C(=O)[O])[C]([C])[C][C]C1(C(=[C])[C])OC2=O)C(=O)O[C] 376.188588616 CNP0209666 C21H28O6 95.0184:[C5H5O2-2H]+;109.1:[C8H13]+;113.0594:[C6H7O2+H]+H+;250.0863:[C13H15O5-H]+;301.1409:[C18H22O4-H]+;349.1884:[C20H28O5]+H+;351.1887:[C19H25O6+H]+H+ UHFFFAOYSA UNZYHCJVLIBLEH 60.04558294866578 95.0184_27.5;109.1_15.7;113.0594_22.1;250.0863_19.3;301.1409_53.5;349.1884_20.0;351.1887_16.1 7 34 1866 1866_CNP0209666 0.00243834795980363 0.6175294667455589 InChI=1S/C21H28O6/c1-12-8-17(22)21-11-26-18(24-2)14(21)4-3-5-16(21)20(12)9-15(27-19(20)23)13-6-7-25-10-13/h6-7,10,12,14-18,22H,3-5,8-9,11H2,1-2H3 708.0;1355.0;808.0;1144.0;696.0;796.0;2132.0 2 95.0184:[c]1[c]c([c]o1)[C][O];113.0594:[C]([C])[C]1[C][C]OC1=O;125.0216:[c]1[c]c([c]o1)[C]O[C]=O;301.1409:[C]1[C][C][C]2C3([C][C](c4[c][c]o[c]4)OC3=O)[C]([C])[C][C]([C]2[C]1)[O];309.2021:[C]1[C][C][C]2[C]([C][C]([c][c])[O])[C]([C])[C][C](C32[C]O[C]([C]13)O[C])[O];349.1884:[C]1[C][C][C]2[C]([C][C](c3[c][c]o[c]3)[O])[C]([C])[C][C](C42[C]O[C]([C]14)O[C])[O];351.1887:[C]1[C][C][C]2C3([C][C]([c][c]o)OC3=O)[C]([C])[C][C](C42[C]O[C]([C]14)O[C])[O] 376.188588616 CNP0131300 C21H28O6 95.0184:[C5H4O2-H]+;113.0594:[C6H7O2+H]+H+;125.0216:[C6H4O3]+H+;301.1409:[C18H22O4-H]+;309.2021:[C18H26O4+2H]+H+;349.1884:[C20H28O5]+H+;351.1887:[C19H26O6]+H+ UHFFFAOYSA KVKRTHRXHVCLRA 59.97403880678179 95.0184_27.5;113.0594_22.1;125.0216_22.1;301.1409_53.5;309.2021_14.6;349.1884_20.0;351.1887_16.1 7 34 1866 1866_CNP0131300 0.0020340756352951396 0.6170419936462284 InChI=1S/C21H28O6/c1-10(2)20-15(26-20)8-19(24-4)18(3)6-5-11-12(9-25-16(11)22)13(18)7-14-21(19,27-14)17(20)23/h10,13-15,17,23H,5-9H2,1-4H3 708.0;796.0;1492.0;1392.0;796.0;1244.0;1868.0 2 95.0184:C1([C])=[C][C]OC1=O;113.0594:[C]([C])([C])C1([C]O1)[C][O];250.0863:C=1([C]OC([C]1)=O)[C]2[C][C]3C([C][O])([C]([C]2[C])O[C])O3;301.1409:[C]1[C][C]=[C][C]2[C][C]3C4([C](C5([C][C])[C]([C]C4(C12[C])O[C])O5)[O])O3;309.2021:[C]([C])([C])C12[C]([C]C3(C([C])([C])[C]([C][C]4C3([C]1[O])O4)[C][C])O[C])O2;349.1884:[C]1[C][C]=C([C][O])[C]2[C][C]3C4([C](C5([C]([C])[C])[C]([C]C4(C12[C])O[C])O5)[O])O3;351.1887:[C]([C]C(=[C])C(=O)O[C])[C]([C])C1([C][C]2C([C]([C])[C])([C](C31[C]O3)[O])O2)O[C] 376.188588616 CNP0227181 C21H28O6 95.0184:[C5H4O2-H]+;113.0594:[C6H10O2-H]+;250.0863:[C13H14O5]+;301.1409:[C18H23O4-2H]+;309.2021:[C18H26O4+2H]+H+;349.1884:[C20H28O5]+H+;351.1887:[C19H25O6+H]+H+ UHFFFAOYSA YKUJZZHGTWVWHA 59.92669575329062 95.0184_27.5;113.0594_22.1;250.0863_19.3;301.1409_53.5;309.2021_14.6;349.1884_20.0;351.1887_16.1 7 34 1866 1866_CNP0227181 0.0025619660228565207 0.6154015368153223 InChI=1S/C21H28O6/c1-19-5-3-11(23)7-14(19)15(24)8-12-13-4-6-21(27,17(26)10-22)20(13,2)9-16(25)18(12)19/h7,12-13,15,18,22,24,27H,3-6,8-10H2,1-2H3 696.0;1539.0;1392.0;1592.0;1639.0;1492.0;796.0;1592.0 2 91.0539:[C]1[C][C][C]=[C][C]1[C];95.0184:[C]([C]=[C][C]([C])[O])=O;95.0845:[C]1[C][C][C]=[C][C]1[C];113.0594:C([C])([C]=[C][C]([C])[O])=O;301.1409:[C]1[C]C([C]=C2[C]([C][C]3[C]4[C][C][C](C4([C])[C]C([C]3[C]12)=O)[O])[O])=O;309.2021:[C]1[C][C]([C]2[C][C](C(=[C])C([C])([C])[C]2)[O])C([C])([C])C1(C([C][O])=O)[O];349.1884:[C]([C])C1([C])C(=[C])[C]([C][C]2[C]3[C][C]C(C([C][O])=O)(C3([C])[C]C([C]21)=O)[O])[O];351.1887:[C]([C][C]=O)[C]([C])[C]1[C]([C][C][O])[C]([C])C([C])([C]C1=O)C([C])(C([C][O])=O)[O] 376.188588616 CNP0219915 C21H28O6 91.0539:[C7H8-H]+;95.0184:[C5H5O2-2H]+;95.0845:[C7H8+2H]+H+;113.0594:[C6H7O2+H]+H+;301.1409:[C18H22O4-H]+;309.2021:[C18H26O4+2H]+H+;349.1884:[C20H28O5]+H+;351.1887:[C19H27O6]+ UHFFFAOYSA BCHHPSBWEQCAPG 59.76737570957496 91.0539_16.8;95.0184_27.5;95.0845_30.3;113.0594_22.1;301.1409_53.5;309.2021_14.6;349.1884_20.0;351.1887_16.1 8 34 1866 1866_CNP0219915 0.0020934301326059135 0.6112630840807927 InChI=1S/C21H28O6/c1-6-7-25-18-13-9-15(21(4,5)24)27-19(13)16(11(2)3)20-17(18)14(23)8-12(10-22)26-20/h8,11,15,22,24H,6-7,9-10H2,1-5H3 696.0;1508.0;1672.0;1256.0;1672.0;1224.0;720.0 2 95.0184:[c]1[c]c([c][c]o1)=O;113.0594:[c]1[C][C]([C]([C])[O])O[c]1;125.0216:c1([c]c([c][c]o1)=O)[C][O];250.0863:[C]([C])[C]Oc1[c]c([c]c2c1c([c]c([C][O])o2)=O)[O];301.1409:[C]([C])([C])c1c2c([C][C](C([C])([C])[O])O2)[c]c3c([c]c([C])oc13)=O;349.1884:[C]([C])[C]Oc1c2[C][C](C([C])([C])[O])Oc2c([C]([C])[C])c([c]1)oc([c])[C][O];351.1887:[C]([C])Oc1c2[C][C](C([C])([C])[O])Oc2c([C]([C])[C])c(c1c=O)o[c][C][O] 376.188588616 CNP0092420 C21H28O6 95.0184:[C5HO2+H]+H+;113.0594:[C6H7O2+H]+H+;125.0216:[C6H4O3]+H+;250.0863:[C13H11O5+2H]+H+;301.1409:[C18H20O4]+H+;349.1884:[C20H28O5]+H+;351.1887:[C19H24O6+2H]+H+ UHFFFAOYSA FOYKNTOBPMLEDX 59.36545201480984 95.0184_27.5;113.0594_22.1;125.0216_22.1;250.0863_19.3;301.1409_53.5;349.1884_20.0;351.1887_16.1 7 34 1866 1866_CNP0092420 0.001901098639613747 0.6112051579595119 InChI=1S/C21H28O6/c1-21(2,24)18-11-10-17(20(23)27-18)9-5-8-16(19(22)25-3)7-4-6-15-12-13-26-14-15/h7,9,12-14,18,24H,4-6,8,10-11H2,1-3H3 708.0;2198.0;1355.0;1160.0;2298.0;696.0;796.0;2132.0 2 91.0539:[C]([C][C])c([c][c])[c];95.0184:[C]1[C][C]C(=O)O[C]1;95.0845:[C]([C][C])c([c][c])[c];113.0594:[C]([C])=C([C])C(=O)O[C];301.1409:[C]([C][C]=[C][C][C][C]=C1[C][C][C]([C]([C])[O])OC1=O)c2[c][c]o[c]2;309.2021:[C]([C][C]=C([C][C][C]=[C][C][C][C](C([C])([C])[O])[O])C(=O)O[C])[c][c];349.1884:[C]([C][C]=C([C][C][C]=[C][C][C][C](C([C])([C])[O])[O])C(=O)O[C])c1[c][c]o[c]1;351.1887:[C]([C][C]=C([C][C][C]=C1[C][C][C](C([C])([C])[O])OC1=O)C(=O)O[C])[c][c]o 376.188588616 CNP0355222 C21H28O6 91.0539:[C7H8-H]+;95.0184:[C5H5O2-2H]+;95.0845:[C7H8+2H]+H+;113.0594:[C6H8O2]+H+;301.1409:[C18H22O4-H]+;309.2021:[C18H26O4+2H]+H+;349.1884:[C20H28O5]+H+;351.1887:[C19H26O6]+H+ UHFFFAOYSA JZDFXSMOBHIZBC 59.35982626959006 91.0539_16.8;95.0184_27.5;95.0845_30.3;113.0594_22.1;301.1409_53.5;309.2021_14.6;349.1884_20.0;351.1887_16.1 8 34 1866 1866_CNP0355222 0.0021461244385742356 0.6106724630924781 InChI=1S/C21H28O6/c1-10-12-9-15(22)27-14-8-11-6-7-13(25-4)19(24)20(11,2)18(21(12,14)3)16(23)17(10)26-5/h7,9-11,14,16-18,23H,6,8H2,1-5H3 696.0;1060.0;1492.0;1492.0;796.0;1504.0 2 95.0184:[C]=[C]C(=O)O[C][C];113.0594:C(=[C])(C([C][C])=O)O[C];301.1409:[C]=1[C][C]2[C][C]3C([C])(C(=[C]C(=O)O3)[C][C])[C]C2([C])C(C1O[C])=O;309.2021:[C]([C])[C]([C]([C]1C([C])([C]([C])[C][C][C]1[C])C(C(=[C])O[C])=O)[O])O[C];349.1884:[C]([C][C]1[C][C]2C3([C])C(=[C]C(=O)O2)[C]([C])[C]([C]([C]3[C]1[C])[O])O[C])=[C]O[C];351.1887:[C]1([C])C2=[C]C(=O)O[C]3[C][C]C([C])([C]([C]([C]1O[C])[O])C23[C])C([C]O[C])=O 376.188588616 CNP0204084 C21H28O6 95.0184:[C5H4O2-H]+;113.0594:[C6H7O2+H]+H+;301.1409:[C18H22O4-H]+;309.2021:[C18H27O4+H]+H+;349.1884:[C20H28O5]+H+;351.1887:[C19H25O6+H]+H+ UHFFFAOYSA SIOFDMQCUDVJKM 59.30809130899616 95.0184_27.5;113.0594_22.1;301.1409_53.5;309.2021_14.6;349.1884_20.0;351.1887_16.1 6 34 1866 1866_CNP0204084 0.0024893654989418777 0.6104964824457288 InChI=1S/C21H28O6/c1-7-24-21-10-20-14(26-20)9-8-12(4)19(20,6)16(25-17(22)11(2)3)15(21)13(5)18(23)27-21/h12,14,16H,2,7-10H2,1,3-6H3 708.0;1060.0;1056.0;1156.0;1504.0;1416.0;1404.0;1044.0;1268.0 2 95.0184:C1([C])=[C][C]OC1=O;95.0845:[C]([C][C]([C])[C][C])[C];109.1:[C]1[C][C]([C])[C]([C])[C][C]1;113.0594:[C]([C])O[C][C][C]1[C]O1;125.0216:C1([C])=[C][C](O[C])OC1=O;250.0863:[C]([C])OC12[C]C3([C]O3)[C]([C])[C](C2=C([C])C(=O)O1)[O];301.1409:[C]1[C][C]([C])C2([C])[C](C(=[C][C])[C]([C]C32[C]1O3)[O])OC(C(=[C])[C])=O;349.1884:[C]([C])OC1([C]C23[C]([C][C][C]([C])C2([C])[C](C1=[C][C])OC(C(=[C])[C])=O)O3)[O];351.1887:[C]([C])OC1([C]C23[C]([C][C][C]([C])C2([C])[C]([C]1)OC(C(=[C])[C])=O)O3)O[C]=O 376.188588616 CNP0272051 C21H28O6 95.0184:[C5H3O2]+;95.0845:[C7H12-H]+;109.1:[C8H12]+H+;113.0594:[C6H8O2]+H+;125.0216:[C6H5O3]+;250.0863:[C13H15O5-H]+;301.1409:[C18H23O4-2H]+;349.1884:[C20H28O5]+H+;351.1887:[C19H25O6+H]+H+ UHFFFAOYSA UEYXHFVQQGVQGL 59.29100018912942 95.0184_27.5;95.0845_30.3;109.1_15.7;113.0594_22.1;125.0216_22.1;250.0863_19.3;301.1409_53.5;349.1884_20.0;351.1887_16.1 9 34 1866 1866_CNP0272051 0.0026170583336104962 0.606497592779805 InChI=1S/C21H28O6/c1-5-8-20-10-16(24-3)18(22)21(25-4,19(20)23)17(12(20)2)13-6-7-14-15(9-13)27-11-26-14/h5-7,9,12,16-19,22-23H,1,8,10-11H2,2-4H3 1532.0;1616.0;448.0;1324.0;1656.0;1756.0;796.0 2 91.0539:[c]1[c]c([c][c][c]1)[C];95.0184:c1([c])c([c])O[C]O1;95.0845:[C](=[C])[C][C]([C])[C][C];250.0863:c([c])([c]c1c([c])O[C]O1)[C][C]([C]([C]O[C])[O])O[C];301.1409:[C](=[C])[C]C1([C])[C]([C])[C](c2[c][c]c3c([c]2)O[C]O3)[C]([C]1[O])O[C];349.1884:[c]1[c]c([c]c([c]1)O[C])[C]2[C]([C])C3([C][C])[C][C]([C](C2([C]3[O])O[C])[O])O[C];351.1887:[c]1[c]c([c]c2c1O[C]O2)[C]3[C]([C])C4([C])[C][C]([C](C3([C]4[O])O[C])[O])O[C] 376.188588616 CNP0201956 C21H28O6 91.0539:[C7H4+2H]+H+;95.0184:[C5H4O2-H]+;95.0845:[C7H11]+;250.0863:[C13H15O5-H]+;301.1409:[C18H22O4-H]+;349.1884:[C20H26O5+2H]+H+;351.1887:[C19H25O6+H]+H+ UHFFFAOYSA ARPWINJFGMKMTO 58.90263076398752 91.0539_16.8;95.0184_27.5;95.0845_30.3;250.0863_19.3;301.1409_53.5;349.1884_20.0;351.1887_16.1 7 34 1866 1866_CNP0201956 0.0019615493126401828 0.6007791336560905 InChI=1S/C22H24N4O2/c1-16(17-8-4-2-5-9-17)24-22(27)26-12-13-28-15-20(26)21-23-14-19(25-21)18-10-6-3-7-11-18/h2-11,14,16,20H,12-13,15H2,1H3,(H,23,25)(H,24,27) 1225.0;653.0;1729.0;1224.0;1629.0;2034.0;1729.0;2037.0;1013.0;1013.0 2 91.0539:[c]1[c][c][c]c([c]1)[C];95.0184:[C]([C])([c])N=C([N])[O];95.0845:[c]([c])c([c][c])[C][C];109.1:[c]([c])c([c][c])[C]([C])[N];113.0594:[C][C][N]C(=N[C][C])[O];217.0682:[C]1[C]N([C]([C]O1)c2n[c]c(-[c][c])n2)C(=[N])[O];231.0824:[c]([c])[c]-c1[c]nc([C]2[C]O[C][C]N2C(=[N])[O])n1;301.1409:[c]1[c][c][c]c([c]1)[C]([C])N=[C][N][C]c2n[c]c(-c3[c][c][c][c][c]3)n2;349.1884:[c]1[c][c][c]c([c]1)[C]([C])N=C(N2[C][C]O[C][C]2[c]n[c]-c3[c][c][c][c][c]3)[O];351.1887:[c]1[c][c][c]c([c]1)-c2[c]nc([C]3[C]O[C][C]N3C(=N[C]([C])c([c][c])[c])[O])n2 376.189926008 CNP0174627 C22H24N4O2 91.0539:[C7H6]+H+;95.0184:[C4H5N2O-2H]+;95.0845:[C7H8+2H]+H+;109.1:[C7H8N+2H]+H+;113.0594:[C5H9N2O]+;217.0682:[C10H11N4O2-2H]+;231.0824:[C11H12N4O2-H]+;301.1409:[C19H16N4]+H+;349.1884:[C21H23N3O2]+;351.1887:[C20H22N4O2]+H+ UHFFFAOYSA FPFZYFLJAJXUGX 58.34725793099855 91.0539_16.8;95.0184_27.5;95.0845_30.3;109.1_15.7;113.0594_22.1;217.0682_21.1;231.0824_20.3;301.1409_53.5;349.1884_20.0;351.1887_16.1 10 34 1866 1866_CNP0174627 0.001891183474761302 0.5967021180909273 InChI=1S/C21H28O6/c1-7-24-21-10-13-8-9-14-20(6,26-14)19(13,5)16(25-17(22)11(2)3)15(21)12(4)18(23)27-21/h13-14,16H,2,7-10H2,1,3-6H3 708.0;1060.0;1056.0;1144.0;1416.0;1504.0;1044.0;1268.0 2 95.0184:C1([C])=[C][C]OC1=O;109.1:[C]1[C][C][C]([C])[C]([C])[C]1;113.0594:[C]([C])O[C]([C][C][C])[O];125.0216:C1([C])=[C][C](O[C])OC1=O;250.0863:[C]([C])OC12[C][C][C]([C])[C](C2=C([C])C(=O)O1)O[C]=O;301.1409:[C]1[C][C]2[C][C](C(=[C][C])[C](C2([C])C3([C])[C]1O3)OC(C(=[C])[C])=O)[O];349.1884:[C]([C])OC1([C][C]2[C][C][C]3C([C])(C2([C])[C](C1=[C][C])OC(C(=[C])[C])=O)O3)[O];351.1887:[C]([C])OC1([C][C]2[C][C][C]3C([C])(C2([C])[C]([C]1)OC(C(=[C])[C])=O)O3)O[C]=O 376.188588616 CNP0318801 C21H28O6 95.0184:[C5H3O2]+;109.1:[C8H12]+H+;113.0594:[C6H10O2-H]+;125.0216:[C6H5O3]+;250.0863:[C13H15O5-H]+;301.1409:[C18H23O4-2H]+;349.1884:[C20H28O5]+H+;351.1887:[C19H25O6+H]+H+ UHFFFAOYSA GJIDPWBARSOWCZ 57.951300972038254 95.0184_27.5;109.1_15.7;113.0594_22.1;125.0216_22.1;250.0863_19.3;301.1409_53.5;349.1884_20.0;351.1887_16.1 8 34 1866 1866_CNP0318801 0.002600015319998091 0.5952905730919076 InChI=1S/C21H28O6/c1-10(2)11-9-12-13(16(24)14(11)22)21(19(26)27-5)8-6-7-20(3,4)18(21)17(25)15(12)23/h9-10,15,18,22-24H,6-8H2,1-5H3 696.0;1772.0;1920.0;1756.0;1044.0;1224.0;1920.0;796.0 2 95.0184:[c]([c])[c]c([c][O])[O];109.1:[C]1[C][C][C][C]C1([C])[C];113.0594:[C]([C])([C])[c]c([c][O])[O];125.0216:c([c])([c]c([c][O])[O])[C][O];250.0863:[C]([C])([C])[c]c(c(c(c([c])[C][O])[C]C(=O)O[C])[O])[O];301.1409:[C]1[C][C][C]2c3c([c]c([C][C])c(c3[O])[O])[C](C([C]2C1([C])[C])=O)[O];349.1884:[C]1[C][C]C(c2c([c]c([C]([C])[C])c(c2[O])[O])[C][O])([C]C1([C])[C])C(=O)O[C];351.1887:[C]1[C][C]C2(c([c][C](C([C]2C1([C])[C])=O)[O])c(c([c][C][C])[O])[O])C(=O)O[C] 376.188588616 CNP0258957 C21H28O6 95.0184:[C5H3O2]+;109.1:[C8H13]+;113.0594:[C6H9O2]+;125.0216:[C6H5O3]+;250.0863:[C13H15O5-H]+;301.1409:[C18H22O4-H]+;349.1884:[C20H28O5]+H+;351.1887:[C19H24O6+2H]+H+ UHFFFAOYSA DEWFEGAYVMERFF 57.81421268863232 95.0184_27.5;109.1_15.7;113.0594_22.1;125.0216_22.1;250.0863_19.3;301.1409_53.5;349.1884_20.0;351.1887_16.1 8 34 1866 1866_CNP0258957 0.0019231380339861095 0.5937535308430318 InChI=1S/C21H28O6/c1-9(2)11-6-12-13(15(24)14(11)23)21-8-10(22)7-20(3,4)18(21)17(16(12)26-5)27-19(21)25/h6,9-10,16-18,22-24H,7-8H2,1-5H3 708.0;2020.0;1392.0;1920.0;1244.0;2120.0;1224.0;2020.0;1056.0 2 91.0539:[C]([C])([C])[c][c][c][c];95.0184:[c]([c])[c]c([c][O])[O];95.0845:[C]([C])([C])[c][c][c][c];113.0594:[C]([C])([C])[c]c([c][O])[O];125.0216:[c]([c])[C]([C]O[C]=O)O[C];250.0863:[c]1[c]c2c(c(c1[O])[O])C3([C])[C][C]([C]2O[C])OC3=O;301.1409:[C]([C])([C])c1[c]c2c(c(c1[O])[O])[C]3[C]([C]([C]2)OC3=O)C([C])([C])[C];349.1884:[C]([C])([C])c1[c]c2c(c(c1[O])[O])[C]3[C][C]([C]C([C])([C])[C]3[C]([C]2O[C])[O])[O];351.1887:[C]([C])([C])c1[c]c([c]c(c1[O])[O])[C]([C]([C]C([C])([C])[C][C][O])O[C]=O)O[C] 376.188588616 CNP0270836 C21H28O6 91.0539:[C7H8-H]+;95.0184:[C5H3O2]+;95.0845:[C7H8+2H]+H+;113.0594:[C6H9O2]+;125.0216:[C6H6O3-H]+;250.0863:[C13H11O5+2H]+H+;301.1409:[C18H20O4]+H+;349.1884:[C20H28O5]+H+;351.1887:[C19H26O6]+H+ UHFFFAOYSA OPKZBJRGPVMQNF 57.66493619828515 91.0539_16.8;95.0184_27.5;95.0845_30.3;113.0594_22.1;125.0216_22.1;250.0863_19.3;301.1409_53.5;349.1884_20.0;351.1887_16.1 9 34 1866 1866_CNP0270836 0.0019531507438215606 0.5908612780926875 InChI=1S/C21H28O6/c1-12-8-17-21(11-22)14(18(24-2)27-17)4-3-5-16(21)20(12)9-15(26-19(20)23)13-6-7-25-10-13/h6-7,10,12,14-18,22H,3-5,8-9,11H2,1-2H3 708.0;1355.0;808.0;1144.0;696.0;1056.0;2132.0 2 95.0184:[c]1[c]c([c]o1)[C][O];113.0594:[C]([C])[C]1[C][C]OC1=O;125.0216:[c]1[c]c([c]o1)[C]O[C]=O;301.1409:[C]1[C][C][C]2C3([C][C](c4[c][c]o[c]4)OC3=O)[C][C][C]C2([C][O])[C]1;309.2021:[C]1[C][C][C]2[C]([C][C]([c][c])[O])[C]([C])[C][C]3C2([C][O])[C]1[C](O[C])O3;349.1884:[C]1[C][C][C]2[C]([C][C](c3[c][c]o[c]3)[O])[C]([C])[C][C]4C2([C][O])[C]1[C](O[C])O4;351.1887:[C]1[C][C][C]2C3([C][C]([c][c]o)OC3=O)[C]([C])[C][C]4C2([C][O])[C]1[C](O[C])O4 376.188588616 CNP0109542 C21H28O6 95.0184:[C5H4O2-H]+;113.0594:[C6H7O2+H]+H+;125.0216:[C6H4O3]+H+;301.1409:[C18H21O4]+;309.2021:[C18H26O4+2H]+H+;349.1884:[C20H28O5]+H+;351.1887:[C19H26O6]+H+ UHFFFAOYSA SUPRLOYYPNFRNB 57.384042592345466 95.0184_27.5;113.0594_22.1;125.0216_22.1;301.1409_53.5;309.2021_14.6;349.1884_20.0;351.1887_16.1 7 34 1866 1866_CNP0109542 0.0020004765095680906 0.5861138283495162 InChI=1S/C21H28O6/c1-5-7-14-12-18(25-3)21(19(13-14)26-4)27-17-11-15(8-6-9-22)10-16(24-2)20(17)23/h10-13,22-23H,5-9H2,1-4H3 1324.0;1684.0;1772.0;1772.0;1572.0;1784.0;1584.0;1684.0;808.0;2648.0 2 91.0539:[C]([C])[C]c([c])[c][c];95.0184:[c][c]c([c][O])O[C];95.0845:[C]([C])[C]c([c])[c][c];113.0594:[C]([C][C][O])[c][c][c][O];125.0216:c([c])(c(c([c])[O])[O])O[C];201.0717:c([c]O[C])([c]Oc([c]O[C])[c]O[C])[O];250.0863:c1([C])[c]c(c(c([c]1)O[C])O[c]c([c]O[C])[O])O[C];301.1409:[C]([C])[C]c1[c]c(c(c([c]1)O[C])Oc2[c]c([C])[c][c]c2[O])O[C];349.1884:[C]([C])[C]c1[c]c(c(c([c]1)O[C])O[c][c]c([C][C][C][O])[c][c]O[C])O[C];351.1887:[C]([C])[c][c]c(c([c]O[C])Oc1[c]c([C][C][C][O])[c]c(c1[O])O[C])O[C] 376.188588616 CNP0368877 C21H28O6 91.0539:[C7H8-H]+;95.0184:[C5H5O2-2H]+;95.0845:[C7H8+2H]+H+;113.0594:[C6H8O2]+H+;125.0216:[C6H6O3-H]+;201.0717:[C9H10O5+2H]+H+;250.0863:[C13H14O5]+;301.1409:[C18H19O4+H]+H+;349.1884:[C20H27O5+H]+H+;351.1887:[C19H24O6+2H]+H+ UHFFFAOYSA SAGIQTCWCKNJPN 56.92297352525993 91.0539_16.8;95.0184_27.5;95.0845_30.3;113.0594_22.1;125.0216_22.1;201.0717_14.3;250.0863_19.3;301.1409_53.5;349.1884_20.0;351.1887_16.1 10 34 1866 1866_CNP0368877 0.0018658154982485018 0.5825275675504406 InChI=1S/C21H28O6/c1-7-11(2)18(22)26-14-8-9-21(24)10-15-16(12(3)19(23)27-15)17(25-6)20(21,5)13(14)4/h7,10,13-14,17,24H,8-9H2,1-6H3 708.0;960.0;1060.0;696.0;1308.0;1532.0;1492.0 2 95.0184:C1([C])=[C][C]OC1=O;113.0594:[C]([C])=C([C])C(=O)O[C];125.0216:C1(=[C]C(=O)O[C]1)[C]O[C];301.1409:[C]([C])=C([C])C(=O)O[C]1[C][C][C]2[C]=C([C][C](C2([C])[C]1[C])O[C])[O];309.2021:[C]([C])=C([C])C(=O)O[C]([C])[C]([C])C([C])([C]([C]=[C][C])O[C])[C]([C])[O];349.1884:[C]([C])=C([C])C(=O)O[C]1[C][C]C2([C]=C(C(=[C][C])[C](C2([C])[C]1[C])O[C])[O])[O];351.1887:[C]([C])=C([C])C(=O)O[C]1[C][C]C2([C]=C([C][C](C2([C])[C]1[C])O[C])O[C]=O)[O] 376.188588616 CNP0271761 C21H28O6 95.0184:[C5H3O2]+;113.0594:[C6H8O2]+H+;125.0216:[C6H4O3]+H+;301.1409:[C18H23O4-2H]+;309.2021:[C18H27O4+H]+H+;349.1884:[C20H28O5]+H+;351.1887:[C19H25O6+H]+H+ UHFFFAOYSA NPOXQTDQWIYLML 56.57467833301832 95.0184_27.5;113.0594_22.1;125.0216_22.1;301.1409_53.5;309.2021_14.6;349.1884_20.0;351.1887_16.1 7 34 1866 1866_CNP0271761 0.0024058091975932777 0.5744941837622841 InChI=1S/C21H28O6/c1-20-8-16(23)15(22)7-12(20)4-5-13-14(20)6-3-11-9-25-21(2)18(11)17(10-26-21)27-19(13)24/h4,9,13-18,22-23H,3,5-8,10H2,1-2H3 708.0;1060.0;1504.0;1308.0;1056.0;1504.0;796.0 2 95.0184:[C]([C]=[C])[C]C(=O)[O];113.0594:[C]1[C][C]([C]([C][C]1)[O])[O];125.0216:[C]1=[C]O[C]2[C]1[C]([C]O2)[O];129.0179:[C]([C]O[C]([C])[O])O[C]=O;301.1409:[C]1[C]=[C]C([C])([C])[C]2[C][C]C3=[C]OC4([C])[C]3[C]([C]O4)OC([C]12)=O;349.1884:[C]1[C]=C2[C][C]([C]([C]C2([C])[C]([C][C]C3=[C]OC4([C])[C]3[C]([C]O4)[O])[C]1)[O])[O];351.1887:[C]1[C]C2=[C]OC3([C])[C]2[C]([C]O3)OC([C][C]1C4([C])[C][C]([C]([C][C]4)[O])[O])=O 376.188588616 CNP0245825 C21H28O6 95.0184:[C5H4O2-H]+;113.0594:[C6H8O2]+H+;125.0216:[C6H5O3]+;129.0179:[C5H6O4-H]+;301.1409:[C18H22O4-H]+;349.1884:[C20H28O5]+H+;351.1887:[C19H25O6+H]+H+ UHFFFAOYSA ULXVHDBQEPWLDR 55.79448160232663 95.0184_27.5;113.0594_22.1;125.0216_22.1;129.0179_21.8;301.1409_53.5;349.1884_20.0;351.1887_16.1 7 34 1866 1866_CNP0245825 0.002768467599812111 0.5606427991128627 InChI=1S/C21H28O6/c1-9(2)10-13(22)11-12(15(24)14(10)23)21-8-6-7-20(3,4)18(21)17(16(11)26-5)27-19(21)25/h9,16-18,22-24H,6-8H2,1-5H3 708.0;1392.0;2120.0;1404.0;1492.0;1392.0;1224.0;1144.0;1772.0 2 95.0184:[c]c([c][O])[C]O[C];95.0845:[C]([C][C][C])[C]([C])[C];109.1:[C]([C])[C][C]C([C])([C])[C];113.0594:[C]([C])([C])[c]c([c][O])[O];125.0216:[c]1[c]c([c]c(c1[O])[O])[O];250.0863:[C]([C])[C](c1[c]c(c([C]([C])[C])c(c1[O])[O])[O])C(=O)[O];301.1409:[C]1[C][C]C23[c]c(c([c][C][C])[O])[C]([C]([C]2C1([C])[C])OC3=O)O[C];349.1884:[C]1[C][C][C]2c3c(c(c([C]([C])[C])c(c3[O])[O])[O])[C]([C]([C]2C1([C])[C])[O])O[C];351.1887:[C]([C])C([C])([C])[C][C]([C](c1[c]c(c(c([C]([C])[C])c1[O])[O])[O])O[C])O[C]=O 376.188588616 CNP0346239 C21H28O6 95.0184:[C5H5O2-2H]+;95.0845:[C7H12-H]+;109.1:[C8H13]+;113.0594:[C6H9O2]+;125.0216:[C6H3O3+H]+H+;250.0863:[C13H14O5]+;301.1409:[C18H23O4-2H]+;349.1884:[C20H28O5]+H+;351.1887:[C19H26O6]+H+ UHFFFAOYSA LBJNLIBZUVWVTE 54.4492446132805 95.0184_27.5;95.0845_30.3;109.1_15.7;113.0594_22.1;125.0216_22.1;250.0863_19.3;301.1409_53.5;349.1884_20.0;351.1887_16.1 9 34 1866 1866_CNP0346239 0.001902098703278177 0.5577059911259201 InChI=1S/C21H28O6/c1-12-4-5-16-15(11-27-13(2)22)20(25)19(24)9-21(16,3)17(12)8-18(23)14-6-7-26-10-14/h6-7,10,15-17,19-20,24-25H,1,4-5,8-9,11H2,2-3H3 1455.0;348.0;696.0;1144.0;1656.0;1244.0;796.0 2 95.0184:[c]1[c]c([c]o1)[C]=O;109.1:[C]1[C]C(=[C])[C][C]([C])[C]1;113.0594:C([C])(=O)O[C][C][C][C];129.0179:[C]([C]O[C]=O)[C]([C][O])[O];301.1409:[C]1[C]C(=[C])[C]([C]C(c2[c][c]o[c]2)=O)[C]([C])[C]1[C][C]OC([C])=O;349.1884:[C]1[C]C(=[C])[C]([C]C(c([c])[c])=O)C2([C])[C][C]([C]([C]([C]OC([C])=O)[C]12)[O])[O];351.1887:[C]([C])[C]1[C]([C]OC([C])=O)[C]([C]([C]C1([C])[C][C]C(c2[c][c]o[c]2)=O)[O])[O] 376.188588616 CNP0177749 C21H28O6 95.0184:[C5H3O2]+;109.1:[C8H11+H]+H+;113.0594:[C6H9O2]+;129.0179:[C5H7O4-2H]+;301.1409:[C18H22O4-H]+;349.1884:[C20H27O5+H]+H+;351.1887:[C19H26O6]+H+ UHFFFAOYSA LHXIWIPXYXQBOU 54.16402383328243 95.0184_27.5;109.1_15.7;113.0594_22.1;129.0179_21.8;301.1409_53.5;349.1884_20.0;351.1887_16.1 7 34 1866 1866_CNP0177749 0.0019754334088139323 0.5577059911259201 InChI=1S/C21H28O6/c1-12-4-5-16-15(10-22)20(25)19(27-13(2)23)9-21(16,3)17(12)8-18(24)14-6-7-26-11-14/h6-7,11,15-17,19-20,22,25H,1,4-5,8-10H2,2-3H3 1455.0;348.0;696.0;1144.0;1656.0;1244.0;796.0 2 95.0184:[c]1[c]c([c]o1)[C]=O;109.1:[C]1[C]C(=[C])[C][C]([C])[C]1;113.0594:C([C])(=O)O[C][C][C][C];129.0179:[C]([C][O])[C]([C]O[C]=O)[O];301.1409:[C]1[C]C(=[C])[C]([C]C(c2[c][c]o[c]2)=O)C([C])([C][C]OC([C])=O)[C]1;349.1884:[C]1[C]C(=[C])[C]([C]C(c([c])[c])=O)C2([C])[C][C]([C]([C]([C][O])[C]12)[O])OC([C])=O;351.1887:[C]([C])[C]1[C]([C][O])[C]([C]([C]C1([C])[C][C]C(c2[c][c]o[c]2)=O)OC([C])=O)[O] 376.188588616 CNP0283938 C21H28O6 95.0184:[C5H3O2]+;109.1:[C8H11+H]+H+;113.0594:[C6H9O2]+;129.0179:[C5H7O4-2H]+;301.1409:[C18H22O4-H]+;349.1884:[C20H27O5+H]+H+;351.1887:[C19H26O6]+H+ UHFFFAOYSA NZSMXISVRWHNDC 54.16402383328243 95.0184_27.5;109.1_15.7;113.0594_22.1;129.0179_21.8;301.1409_53.5;349.1884_20.0;351.1887_16.1 7 34 1866 1866_CNP0283938 0.001978758029521328 0.5573460025369328 InChI=1S/C21H28O6/c1-11-7-6-8-20(4)18(27-20)17-14(12(2)19(23)25-17)9-15(11)24-16(22)10-21(5)13(3)26-21/h7,13-15,17-18H,2,6,8-10H2,1,3-5H3 708.0;696.0;796.0;1144.0;1056.0;1416.0;360.0;1244.0;1628.0 2 95.0184:C1(=[C])[C][C]OC1=O;95.0845:[C]([C][C])=C([C])[C][C];109.1:[C]([C][C][C]([C])[C])=[C][C];113.0594:[C]1([C])C([C])([C][C]=O)O1;125.0216:C([C]C1([C])[C]O1)(=O)O[C];250.0863:[C]([C])C1([C])[C]([C]2[C]([C][C]O[C]=O)C(=[C])C(=O)O2)O1;309.2021:[C]=1[C][C]C2([C])[C]([C]([C][C][C](C1[C])OC([C][C]([C])[C][C])=O)[O])O2;349.1884:[C]=1[C][C]C2([C])[C]([C]([C]([C][C](C1[C])OC([C]C3([C])[C]([C])O3)=O)[C]=[C])[O])O2;351.1887:[C]=1[C][C]C2([C])[C]([C]([C][C][C](C1[C])OC([C]C3([C])[C]([C])O3)=O)O[C]=O)O2 376.188588616 CNP0079277 C21H28O6 95.0184:[C5H4O2-H]+;95.0845:[C7H11]+;109.1:[C8H12]+H+;113.0594:[C6H9O2]+;125.0216:[C6H7O3-2H]+;250.0863:[C13H15O5-H]+;309.2021:[C18H26O4+2H]+H+;349.1884:[C20H28O5]+H+;351.1887:[C19H26O6]+H+ UHFFFAOYSA WQJHDMOHRMVSTC 54.12906198810975 95.0184_27.5;95.0845_30.3;109.1_15.7;113.0594_22.1;125.0216_22.1;250.0863_19.3;309.2021_14.6;349.1884_20.0;351.1887_16.1 9 34 1866 1866_CNP0079277 0.002886637896716391 0.5556508102549516 InChI=1S/C21H28O6/c1-9(2)10-13(22)15(24)12-11(16(10)26-5)14(23)17-18-20(3,4)7-6-8-21(12,18)19(25)27-17/h9,14,17-18,22-24H,6-8H2,1-5H3 708.0;1392.0;2120.0;1404.0;1492.0;1392.0;1224.0;2020.0;1772.0 2 95.0184:[c]c([C][O])[c]O[C];95.0845:[C]([C][C][C])[C]([C])[C];109.1:[C]([C])[C][C]C([C])([C])[C];113.0594:[C]([C])([C])[c]c([c][O])[O];125.0216:[c](c([C][O])[c]O[C])[c][O];250.0863:[C]([C])([C])c1c(c(c([c]c1O[C])[C]([C])C(=O)[O])[O])[O];301.1409:[C]1[C][C]C23[c]c([C]([C]([C]2C1([C])[C])OC3=O)[O])c([c][C][C])O[C];349.1884:[C]1[C][C][C]2c3c([C]([C]([C]2C1([C])[C])[O])[O])c(c([C]([C])[C])c(c3[O])[O])O[C];351.1887:[C]([C])C([C])([C])[C][C]([C](c1[c]c(c(c([C]([C])[C])c1O[C])[O])[O])[O])O[C]=O 376.188588616 CNP0087169 C21H28O6 95.0184:[C5H5O2-2H]+;95.0845:[C7H12-H]+;109.1:[C8H13]+;113.0594:[C6H9O2]+;125.0216:[C6H6O3-H]+;250.0863:[C13H14O5]+;301.1409:[C18H23O4-2H]+;349.1884:[C20H28O5]+H+;351.1887:[C19H26O6]+H+ UHFFFAOYSA TZZLSFDQMRMADF 53.964426074879086 95.0184_27.5;95.0845_30.3;109.1_15.7;113.0594_22.1;125.0216_22.1;250.0863_19.3;301.1409_53.5;349.1884_20.0;351.1887_16.1 9 34 1866 1866_CNP0087169 0.0018842528296946273 0.5556445270785497 InChI=1S/C21H28O6/c1-11(2)9-16(22)26-15-8-7-14-10-21(25-6)17(12(3)19(24)27-21)18(23)20(14,5)13(15)4/h7,9,13,15,18,23H,8,10H2,1-6H3 708.0;1060.0;1056.0;1392.0;1156.0;696.0;796.0;1656.0;1532.0 2 95.0184:C1([C])=[C][C]OC1=O;95.0845:[C]([C])[C]([C])C(=[C])[C];109.1:[C]1[C]=[C][C]([C])[C]([C])[C]1;113.0594:C([C])([C])=[C]C(=O)O[C];125.0216:C1([C])=[C][C](O[C])OC1=O;129.0179:[C]([C][C](O[C])O[C]=O)[O];301.1409:[C]1[C]=C2[C]C([C][C]C2([C])[C]([C])[C]1OC([C]=C([C])[C])=O)(O[C])[O];349.1884:[C]1[C]=C2[C]C(C(=[C][C])[C](C2([C])[C]([C])[C]1OC([C]=C([C])[C])=O)[O])(O[C])[O];351.1887:C([C])([C])=[C]C(=O)O[C][C]([C])C1([C])[C][C]C2(C(=C([C])C(=O)O2)[C]1[O])O[C] 376.188588616 CNP0135779 C21H28O6 95.0184:[C5H2O2]+H+;95.0845:[C7H10]+H+;109.1:[C8H11+H]+H+;113.0594:[C6H8O2]+H+;125.0216:[C6H6O3-H]+;129.0179:[C5H5O4]+;301.1409:[C18H23O4-2H]+;349.1884:[C20H28O5]+H+;351.1887:[C19H25O6+H]+H+ UHFFFAOYSA UGNBFLDDUQOMHC 53.963815857090864 95.0184_27.5;95.0845_30.3;109.1_15.7;113.0594_22.1;125.0216_22.1;129.0179_21.8;301.1409_53.5;349.1884_20.0;351.1887_16.1 9 34 1866 1866_CNP0135779 0.0025476542436072276 0.5556445270785497 InChI=1S/C21H28O6/c1-7-11(2)18(23)26-15-9-8-14-10-21(25-6)16(12(3)19(24)27-21)17(22)20(14,5)13(15)4/h7-8,13,15,17,22H,9-10H2,1-6H3 708.0;1060.0;1056.0;1392.0;1156.0;696.0;796.0;1656.0;1532.0 2 95.0184:C1([C])=[C][C]OC1=O;95.0845:[C]([C])[C]([C])C(=[C])[C];109.1:[C]1[C]=[C][C]([C])[C]([C])[C]1;113.0594:[C]([C])=C([C])C(=O)O[C];125.0216:C1([C])=[C][C](O[C])OC1=O;129.0179:[C]([C][C](O[C])O[C]=O)[O];301.1409:[C]([C])=C([C])C(=O)O[C]1[C][C]=C2[C]C([C][C]C2([C])[C]1[C])(O[C])[O];349.1884:[C]([C])=C([C])C(=O)O[C]1[C][C]=C2[C]C(C(=[C][C])[C](C2([C])[C]1[C])[O])(O[C])[O];351.1887:[C]([C])=C([C])C(=O)O[C][C]([C])C1([C])[C][C]C2(C(=C([C])C(=O)O2)[C]1[O])O[C] 376.188588616 CNP0140198 C21H28O6 95.0184:[C5H2O2]+H+;95.0845:[C7H10]+H+;109.1:[C8H11+H]+H+;113.0594:[C6H8O2]+H+;125.0216:[C6H6O3-H]+;129.0179:[C5H5O4]+;301.1409:[C18H23O4-2H]+;349.1884:[C20H28O5]+H+;351.1887:[C19H25O6+H]+H+ UHFFFAOYSA ILGDWQQRRLHSBQ 53.963815857090864 95.0184_27.5;95.0845_30.3;109.1_15.7;113.0594_22.1;125.0216_22.1;129.0179_21.8;301.1409_53.5;349.1884_20.0;351.1887_16.1 9 34 1866 1866_CNP0140198 0.0025476542436072276 0.5541378751918193 InChI=1S/C21H28O6/c1-14(12-15(2)18(22)24-6)17-21(5,13-25-20(3,4)26-17)27-19(23)16-10-8-7-9-11-16/h7-12,14,17H,13H2,1-6H3 1203.0;1651.0;1224.0;1584.0;2132.0;696.0;2032.0;796.0 2 91.0539:[c]1[c][c][c]c([c]1)[C];95.0184:[c]([c])c([c])C(=O)[O];113.0594:[C][C]=C([C])C(=O)O[C];125.0216:[c]([c])C(=O)O[C]([C])[C][O];250.0863:[C]([C])([C]=C([C])C(=O)O[C])[C]([C]([C])OC([c][c])=O)[O];301.1409:[c]1[c][c][c]c([c]1)C(=O)OC2([C])[C]OC([C])([C])O[C]2[C][C]=[C][C];349.1884:[c]1[c][c][c]c([c]1)C(=O)O[C]([C])[C]([C]([C])[C]=C([C])[C]O[C])OC([C])([C])[O];351.1887:[c]([c])c([c])C(=O)OC1([C])[C]OC([C])([C])O[C]1[C]([C])[C]=C([C])C(=O)O[C] 376.188588616 CNP0340215 C21H28O6 91.0539:[C7H5+H]+H+;95.0184:[C5H3O2]+;113.0594:[C6H8O2]+H+;125.0216:[C6H6O3-H]+;250.0863:[C13H16O5-2H]+;301.1409:[C18H22O4-H]+;349.1884:[C20H26O5+2H]+H+;351.1887:[C19H26O6]+H+ UHFFFAOYSA IAKGLNWAKAAFHT 53.81749085789807 91.0539_16.8;95.0184_27.5;113.0594_22.1;125.0216_22.1;250.0863_19.3;301.1409_53.5;349.1884_20.0;351.1887_16.1 8 34 1866 1866_CNP0340215 0.0020980715828126744 0.5527023317467695 InChI=1S/C21H28O6/c1-7-11(2)18(22)26-15-9-8-14-10-21(24)16(12(3)19(23)27-21)17(25-6)20(14,5)13(15)4/h7,10,13,15,17,24H,8-9H2,1-6H3 708.0;1060.0;1056.0;1392.0;1320.0;696.0;960.0;1656.0;1532.0 2 95.0184:C1([C])=[C][C]OC1=O;95.0845:[C]([C])[C]([C])C([C])=[C];109.1:[C]1[C][C][C]([C])[C]([C])[C]1;113.0594:[C]([C])=C([C])C(=O)O[C];125.0216:C1([C])=[C]C([C])([O])OC1=O;129.0179:[C]([C][C]([O])O[C]=O)O[C];301.1409:[C]([C])=C([C])C(=O)O[C]1[C][C]C2=[C][C]([C][C](C2([C])[C]1[C])O[C])[O];349.1884:[C]([C])=C([C])C(=O)O[C]1[C][C]C2=[C]C(C(=[C][C])[C](C2([C])[C]1[C])O[C])([O])[O];351.1887:[C]([C])=C([C])C(=O)O[C]1[C][C]C2=[C]C([C][C](C2([C])[C]1[C])O[C])([O])O[C]=O 376.188588616 CNP0227470 C21H28O6 95.0184:[C5H2O2]+H+;95.0845:[C7H10]+H+;109.1:[C8H12]+H+;113.0594:[C6H8O2]+H+;125.0216:[C6H5O3]+;129.0179:[C5H5O4]+;301.1409:[C18H23O4-2H]+;349.1884:[C20H28O5]+H+;351.1887:[C19H25O6+H]+H+ UHFFFAOYSA PRSQOZKCWFGGER 53.67807186185247 95.0184_27.5;95.0845_30.3;109.1_15.7;113.0594_22.1;125.0216_22.1;129.0179_21.8;301.1409_53.5;349.1884_20.0;351.1887_16.1 9 34 1866 1866_CNP0227470 0.0024486078137081453 0.5466118135397229 InChI=1S/C21H28O6/c1-10-8-21(10)17(25)11-7-12(23)16-19(2,3)13(27-9-22)5-6-20(16,4)14(11)15(24)18(21)26/h9-10,12-13,16,18,23,26H,5-8H2,1-4H3 460.0;1244.0;1492.0;696.0;1044.0;1156.0 2 95.0184:[C]1[C][C]1[C]([C]=O)[O];113.0594:[C]1([C])[C][C]1[C]([C]=O)[O];125.0216:[C]1[C]C1([C]=O)[C]([C]=O)[O];301.1409:[C]1[C][C]C([C])([C])[C]2[C]([C]C3=C(C([C]([C]([C])C3=O)[O])=O)C12[C])[O];349.1884:[C]1[C][C](C([C])([C])[C]2[C]([C]C3=C(C([C](C4([C][C]4[C])C3=O)[O])=O)C12[C])[O])[O];351.1887:[C][C][C](C([C])([C])[C][C]([C]C1=[C]C([C](C([C])([C][C])C1=O)[O])=O)[O])O[C]=O 376.188588616 CNP0295976 C21H28O6 95.0184:[C5H5O2-2H]+;113.0594:[C6H8O2]+H+;125.0216:[C6H5O3]+;301.1409:[C18H22O4-H]+;349.1884:[C20H27O5+H]+H+;351.1887:[C19H25O6+H]+H+ UHFFFAOYSA UBPUNFUWMTUHAR 53.08656490554826 95.0184_27.5;113.0594_22.1;125.0216_22.1;301.1409_53.5;349.1884_20.0;351.1887_16.1 6 34 1866 1866_CNP0295976 0.0022013686533668185 0.542098087825266 InChI=1S/C21H28O6/c1-9-6-13(26-5)19(25)21(4)11(9)7-14-20(3)12(8-15(22)27-14)10(2)16(23)17(24)18(20)21/h6,9,11-12,14,16-18,23-24H,2,7-8H2,1,3-5H3 696.0;696.0;1244.0;696.0;1044.0 2 95.0184:[C][C]=C([C]=O)O[C];113.0594:[C]([C])[C]=C([C]=O)O[C];301.1409:[C]1[C]=C(C(C2([C])[C]1[C][C]3C([C])([C]([C]C(=O)O3)[C]=[C])[C]2)=O)O[C];349.1884:[C]([C])([C]=[C]O[C])[C]1[C][C]2C3([C])[C]([C]C(=O)O2)C(=[C])[C]([C]([C]3[C]1[C])[O])[O];351.1887:[C]1([C])[C]=C(C(C2([C])[C]1[C][C]3C([C])([C][C]C(=O)O3)[C]2[C]([C][O])[O])=O)O[C] 376.188588616 CNP0153292 C21H28O6 95.0184:[C5H5O2-2H]+;113.0594:[C6H8O2]+H+;301.1409:[C18H21O4]+;349.1884:[C20H28O5]+H+;351.1887:[C19H26O6]+H+ UHFFFAOYSA CKRHSGZMMGXRKZ 52.64819495603207 95.0184_27.5;113.0594_22.1;301.1409_53.5;349.1884_20.0;351.1887_16.1 5 34 1866 1866_CNP0153292 0.002392157879505788 0.5413352531547582 InChI=1S/C21H28O6/c1-12-4-5-16-15(10-22)20(27-13(2)23)19(25)9-21(16,3)17(12)8-18(24)14-6-7-26-11-14/h6-7,11,15-17,19-20,22,25H,1,4-5,8-10H2,2-3H3 1455.0;348.0;696.0;1144.0;1244.0;808.0 2 95.0184:[c]1[c]c([c]o1)[C]=O;109.1:[C]1[C]C(=[C])[C][C]([C])[C]1;129.0179:[C]([C][O])[C]([C][O])O[C]=O;301.1409:[C]1[C]C(=[C])[C]([C]C(c2[c][c]o[c]2)=O)C3([C])[C][C]([C]([C][C]13)[O])[O];349.1884:[C]1[C]C(=[C])[C]([C]C(c([c])[c])=O)C2([C])[C][C]([C]([C]([C][O])[C]12)OC([C])=O)[O];351.1887:[C]([C])[C]1[C]([C][O])[C]([C]([C]C1([C])[C][C]C(c2[c][c]o[c]2)=O)[O])OC([C])=O 376.188588616 CNP0145260 C21H28O6 95.0184:[C5H3O2]+;109.1:[C8H11+H]+H+;129.0179:[C5H7O4-2H]+;301.1409:[C18H22O4-H]+;349.1884:[C20H27O5+H]+H+;351.1887:[C19H26O6]+H+ UHFFFAOYSA HASMLVTVIYIQNF 52.57410897536899 95.0184_27.5;109.1_15.7;129.0179_21.8;301.1409_53.5;349.1884_20.0;351.1887_16.1 6 34 1866 1866_CNP0145260 0.0019539814564126304 0.540521813660704 InChI=1S/C21H28O6/c1-11(22)27-16-5-7-19(2,3)21(25)10-14(23)17-13(20(16,21)4)9-15-12(18(17)24)6-8-26-15/h6,8,13-14,16-17,23,25H,5,7,9-10H2,1-4H3 696.0;1355.0;696.0;1392.0;2051.0;808.0 2 95.0184:[c]1[c]c([c]o1)[C]=O;113.0594:C([C])(=O)O[C][C]([C])[C];125.0216:[c]([c][c]C([C][C][O])=O)o;301.1409:[C]1[C][C]C2([C])[C]3[C]c4c([c][c]o4)C([C]3[C]([C]C2([C]1[C])[O])[O])=O;349.1884:[C]1[C][C](C2([C])[C]([C]c3[c][c][c]o3)[C][C]([C]C2(C1([C])[C])[O])[O])OC([C])=O;351.1887:[C]1[C][C](C2([C])[C]3[C]c([c]C([C]3[C]([C]C2(C1([C])[C])[O])[O])=O)o)OC([C])=O 376.188588616 CNP0329637 C21H28O6 95.0184:[C5H2O2]+H+;113.0594:[C6H8O2]+H+;125.0216:[C6H5O3]+;301.1409:[C18H22O4-H]+;349.1884:[C20H28O5]+H+;351.1887:[C19H26O6]+H+ UHFFFAOYSA IBALQPBIWZLHPR 52.49510828890705 95.0184_27.5;113.0594_22.1;125.0216_22.1;301.1409_53.5;349.1884_20.0;351.1887_16.1 6 34 1866 1866_CNP0329637 0.0018892135951582355 0.5379645759371964 InChI=1S/C22H24N4O2/c1-16(27)24-19-9-7-17(8-10-19)14-26-11-12-28-15-21(26)22-23-13-20(25-22)18-5-3-2-4-6-18/h2-10,13,21H,11-12,14-15H2,1H3,(H,23,25)(H,24,27) 1225.0;610.0;1224.0;2090.0;2089.0;1989.0;1531.0;1013.0 2 91.0539:[c]1[c]c([c][c][c]1)[C];95.0184:[C]([C][O])c(n[c])[n];109.1:[c][c]c([c])[C][N][C][C];113.0594:[C]1[C][N][C]([C]O1)[c][n];250.0863:[c]1[c][c][c]c([c]1)-c2[c]nc([C]([C][O])[N][C]c([c])[c])n2;301.1409:[c]1[c][c][c]c([c]1)-c2[c]nc([C][N][C]c3[c][c]c([c][c]3)N=[C][C])n2;349.1884:[c]1[c][c][c]c([c]1)-[c]n[c][C]2[C]O[C][C]N2[C]c3[c][c]c([c][c]3)N=C([C])[O];351.1887:[c]([c])c([c])-c1[c]nc([C]2[C]O[C][C]N2[C]c3[c][c]c([c][c]3)N=C([C])[O])n1 376.189926008 CNP0004363 C22H24N4O2 91.0539:[C7H6]+H+;95.0184:[C4H5N2O-2H]+;109.1:[C7H9N+H]+H+;113.0594:[C5H8N2O]+H+;250.0863:[C15H14N3O-2H]+;301.1409:[C19H16N4]+H+;349.1884:[C21H23N3O2]+;351.1887:[C20H22N4O2]+H+ UHFFFAOYSA JCHJKIZLJIJYQH 52.24675111289069 91.0539_16.8;95.0184_27.5;109.1_15.7;113.0594_22.1;250.0863_19.3;301.1409_53.5;349.1884_20.0;351.1887_16.1 8 34 1866 1866_CNP0004363 0.001810256896870464 0.5367641743436936 InChI=1S/C21H28O6/c1-6-9-20-11-16(25-5)18-19(26-18)21(20,22)27-17(12(20)2)13-7-8-14(23-3)15(10-13)24-4/h6-8,10,12,16-19,22H,1,9,11H2,2-5H3 1532.0;2032.0;448.0;1784.0;1656.0;1224.0;1056.0 2 91.0539:[c][c]c([c])[C][C][C];95.0184:c([c])(c([c])O[C])[O];95.0845:[C](=[C])[C][C]([C])[C][C];113.0594:c([c])(c([c])O[C])O[C];301.1409:[C](=[C])[C]C1([C])[C]([C])[C](c2[c][c][c]c([c]2)O[C])OC1([C]3[C]O3)[O];349.1884:[c]1[c]c([c]c(c1O[C])O[C])[C]2[C]([C])C3([C][C])[C][C]([C][C]C3([O])O2)O[C];351.1887:[c]1[c]c([c]c(c1O[C])O[C])[C]2[C]([C])C3([C])[C][C]([C]4[C](C3([O])O2)O4)O[C] 376.188588616 CNP0199883 C21H28O6 91.0539:[C7H8-H]+;95.0184:[C5H5O2-2H]+;95.0845:[C7H11]+;113.0594:[C6H8O2]+H+;301.1409:[C18H20O4]+H+;349.1884:[C20H26O5+2H]+H+;351.1887:[C19H25O6+H]+H+ UHFFFAOYSA UKAITEKDMBYUMB 52.13016893239676 91.0539_16.8;95.0184_27.5;95.0845_30.3;113.0594_22.1;301.1409_53.5;349.1884_20.0;351.1887_16.1 7 34 1866 1866_CNP0199883 0.0019125731513269456 0.5295737101419175 InChI=1S/C22H24N4O2/c23-18(9-15-10-24-19-5-2-1-4-17(15)19)22(28)25-11-14-8-16(13-25)20-6-3-7-21(27)26(20)12-14/h1-7,10,14,16,18,24H,8-9,11-13,23H2 653.0;1406.0;696.0;2034.0;1044.0;1422.0;1115.0;1596.0;1201.0 2 91.0539:[c]([c][c])[c][C]([C])[C];95.0184:[c][C][C](C([N])=O)[N];113.0594:[C]([C])(C(N([C])[C])=O)[N];151.1335:[c]([c])c1[C]2[C][C]([C][N][C]2)[C]n1;183.0524:[c]1[c][c]c2c([C][C]C([N])=O)[c]nc2[c]1;201.0717:[c]1[c][c]c(n2[C][C][C][C]([C][N][C]=O)c12)=O;309.2021:[c]1[c][c]c2c([C][C]([C]N3[C][C]4[C][C]([C]3)c([c])n[C]4)[N])[c]nc2[c]1;349.1884:[c]1[c][c]c2c([C][C](C(N3[C][C]4[C][C]([C]3)c([c][c][c])n[C]4)=O)[N])[c]nc2[c]1;351.1887:[c]1[c][c]c2c([C][C](C(N3[C][C]4[C][C]([C]3)c([c])n([C]4)c=O)=O)[N])[c]nc2[c]1 376.189926008 CNP0377006 C22H24N4O2 91.0539:[C7H8-H]+;95.0184:[C4H5N2O-2H]+;113.0594:[C5H9N2O]+;151.1335:[C9H12N2+2H]+H+;183.0524:[C11H9N2O-2H]+;201.0717:[C11H11N2O2-2H]+;309.2021:[C19H22N4+2H]+H+;349.1884:[C21H24N4O]+H+;351.1887:[C20H22N4O2]+H+ UHFFFAOYSA QYMGCCUKWTVJAV 51.43183597454006 91.0539_16.8;95.0184_27.5;113.0594_22.1;151.1335_14.3;183.0524_14.3;201.0717_14.3;309.2021_14.6;349.1884_20.0;351.1887_16.1 9 34 1866 1866_CNP0377006 0.0018342150903208566 0.5285027299645814 InChI=1S/C21H28O6/c1-11-6-8-15-19(21(15,4)20(24)25-5)18-14(10-26-12(2)22)7-9-16(17(11)18)27-13(3)23/h7,15-19H,1,6,8-10H2,2-5H3 1555.0;696.0;1244.0;1144.0;696.0;796.0 2 95.0184:[C][C]=[C][C]O[C]=O;109.1:[C]([C][C]=[C])[C]1[C][C]1[C];113.0594:[C]1[C]C1([C])C(=O)O[C];301.1409:[C]1[C]C(=[C])[C]2[C]([C][C]=C([C]O[C]=O)[C]2[C]3[C]1[C]3[C])OC([C])=O;349.1884:[C]1[C][C][C]2[C]([C][C]=C([C]O[C][C])[C]2[C]3[C]1C3([C])C(=O)O[C])OC([C])=O;351.1887:[C]([C])[C]1[C]([C]2C(=[C][C][C]([C]2)OC([C])=O)[C]OC([C])=O)C1([C])C(=O)O[C] 376.188588616 CNP0309417 C21H28O6 95.0184:[C5H5O2-2H]+;109.1:[C8H11+H]+H+;113.0594:[C6H8O2]+H+;301.1409:[C18H22O4-H]+;349.1884:[C20H26O5+2H]+H+;351.1887:[C19H26O6]+H+ UHFFFAOYSA ZZQRHVKJGRBOAO 51.32782311333142 95.0184_27.5;109.1_15.7;113.0594_22.1;301.1409_53.5;349.1884_20.0;351.1887_16.1 6 34 1866 1866_CNP0309417 0.0022862350995682063 0.5221823726844494 InChI=1S/C21H28O6/c1-7-11(2)19(22)25-16-8-13(4)21(24-6)10-12(3)15(27-21)9-17-18(16)14(5)20(23)26-17/h7,10,13,15-18H,5,8-9H2,1-4,6H3 708.0;696.0;796.0;1156.0;696.0;1056.0;1628.0 2 95.0184:C1(=[C])[C][C]OC1=O;113.0594:C1([C])=[C][C](O[C])O[C]1;125.0216:C1(=[C])[C]([C][O])[C]OC1=O;250.0863:C1([C])=[C][C](O[C])O[C]1[C][C]2[C](C(=[C])C(=O)O2)[C][O];309.2021:[C]([C])=C([C])C(=O)O[C]1[C][C]([C])[C]([C]=C([C])[C][C][C]([C]1)[O])O[C];349.1884:[C]([C])=C([C])C(=O)O[C]1[C][C]([C])C2([C]=C([C])[C]([C][C]([C]1[C]=[C])[O])O2)O[C];351.1887:[C]([C])=C([C])C(=O)O[C]1[C][C]([C])C2([C]=C([C])[C]([C][C]([C]1)O[C]=O)O2)O[C] 376.188588616 CNP0005556 C21H28O6 95.0184:[C5H4O2-H]+;113.0594:[C6H8O2]+H+;125.0216:[C6H5O3]+;250.0863:[C13H15O5-H]+;309.2021:[C18H26O4+2H]+H+;349.1884:[C20H28O5]+H+;351.1887:[C19H26O6]+H+ UHFFFAOYSA MEANJZNKYIPBNJ 50.7139943436874 95.0184_27.5;113.0594_22.1;125.0216_22.1;250.0863_19.3;309.2021_14.6;349.1884_20.0;351.1887_16.1 7 34 1866 1866_CNP0005556 0.002710894786847014 0.5221823726844494 InChI=1S/C21H28O6/c1-7-12(3)19(22)25-15-8-11(2)9-21(24-6)10-13(4)17(27-21)18-16(15)14(5)20(23)26-18/h7,10-11,15-18H,5,8-9H2,1-4,6H3 708.0;696.0;796.0;1156.0;696.0;1056.0;1628.0 2 95.0184:C1(=[C])[C][C]OC1=O;113.0594:[C]([C])=C([C])C(=O)O[C];125.0216:C1(=[C])[C]([C][O])[C]OC1=O;250.0863:C1([C])=[C][C](O[C])O[C]1[C]2[C](C(=[C])C(=O)O2)[C]([C])[O];309.2021:[C]([C])=C([C])C(=O)O[C]1[C][C]([C])[C][C]([C]=C([C])[C][C]([C]1)[O])O[C];349.1884:[C]([C])=C([C])C(=O)O[C]1[C][C]([C])[C]C2([C]=C([C])[C]([C]([C]1[C]=[C])[O])O2)O[C];351.1887:[C]([C])=C([C])C(=O)O[C]1[C][C]([C])[C]C2([C]=C([C])[C]([C]([C]1)O[C]=O)O2)O[C] 376.188588616 CNP0407368 C21H28O6 95.0184:[C5H4O2-H]+;113.0594:[C6H8O2]+H+;125.0216:[C6H5O3]+;250.0863:[C13H15O5-H]+;309.2021:[C18H26O4+2H]+H+;349.1884:[C20H28O5]+H+;351.1887:[C19H26O6]+H+ UHFFFAOYSA HSUUFYRWOHLUQZ 50.7139943436874 95.0184_27.5;113.0594_22.1;125.0216_22.1;250.0863_19.3;309.2021_14.6;349.1884_20.0;351.1887_16.1 7 34 1866 1866_CNP0407368 0.00299765907263968 0.5187217308303621 InChI=1S/C21H28O6/c1-12-8-15-5-4-13(2)18(21(15)19(9-12)27-14(3)22)7-6-16(23)10-17(24)11-20(25)26/h4-7,12,16-17,19,23-24H,8-11H2,1-3H3,(H,25,26) 1639.0;1144.0;1224.0;1684.0;1672.0;696.0;1784.0;796.0 2 91.0539:[c]1[c]c([C])[c][c][c]1;95.0845:[C]1([C])[C][c][c][C][C]1;109.1:[c]([c][c][C])[c][C][C][C];113.0594:[C]=[C][C]([C][C]([C])[O])[O];149.1324:[c]([c][c][C])c1[C][C]([C])[C][C][c]1;301.1409:[c]1[c]c([C])c([C]=[C][C]([C][C][O])[O])c2c1[C][C][C][C]2OC([C])=O;349.1884:[c]1[c]c([C])c([C]=[C][C]([C][C]([C]C(=O)[O])[O])[O])c([c]1)[C]([C][C][C])O[C][C];351.1887:[C](=[C][C]([C][C]([C]C(=O)[O])[O])[O])c([c][C])c1[c][C][C]([C])[C][C]1OC([C])=O 376.188588616 CNP0331299 C21H28O6 91.0539:[C7H5+H]+H+;95.0845:[C7H9+H]+H+;109.1:[C8H11+H]+H+;113.0594:[C6H9O2]+;149.1324:[C11H14+2H]+H+;301.1409:[C18H22O4-H]+;349.1884:[C20H26O5+2H]+H+;351.1887:[C19H26O6]+H+ UHFFFAOYSA CFHKAMNUJQAFGO 50.37789917733491 91.0539_16.8;95.0845_30.3;109.1_15.7;113.0594_22.1;149.1324_17.8;301.1409_53.5;349.1884_20.0;351.1887_16.1 8 34 1866 1866_CNP0331299 0.0018446674932532476 0.517933558441909 InChI=1S/C21H28O6/c1-9-6-13(22)19(25)21(4)11(9)7-14-20(3)12(8-15(23)27-14)10(2)17(26-5)16(24)18(20)21/h9,11-14,18,22H,6-8H2,1-5H3 696.0;1060.0;1492.0;1392.0;1492.0;1156.0 2 95.0184:[C]([C]=O)[C]([C])[C]=O;113.0594:[C]([C])[C][C][C]O[C]=O;125.0216:[C]([C]=O)[C]([C])C([C][O])=O;301.1409:[C]([C])[C]1[C][C]2C3([C])[C]([C]C(=O)O2)C([C])=[C]C([C]3C1([C])[C]=O)=O;349.1884:[C]1([C])[C][C](C(C2([C])[C]1[C][C]3C([C])([C]([C]C(=O)O3)C([C])=[C]O[C])[C]2)=O)[O];351.1887:[C]1([C])[C][C](C(C2([C])[C]1[C][C]3C([C])([C][C]C(=O)O3)[C]2C([C]O[C])=O)=O)[O] 376.188588616 CNP0202010 C21H28O6 95.0184:[C5H4O2-H]+;113.0594:[C6H8O2]+H+;125.0216:[C6H6O3-H]+;301.1409:[C18H19O4+H]+H+;349.1884:[C20H28O5]+H+;351.1887:[C19H25O6+H]+H+ UHFFFAOYSA GESOKLRVLMVNMO 50.30135241486116 95.0184_27.5;113.0594_22.1;125.0216_22.1;301.1409_53.5;349.1884_20.0;351.1887_16.1 6 34 1866 1866_CNP0202010 0.0021884886174830306 0.5176544921645457 InChI=1S/C22H24N4O2/c27-21(24-18-8-9-19-17(15-18)10-11-23-19)20(14-16-6-2-1-3-7-16)25-22(28)26-12-4-5-13-26/h1-3,6-11,15,20,23H,4-5,12-14H2,(H,24,27)(H,25,28) 348.0;1225.0;1224.0;1058.0;1937.0;305.0;1773.0;1115.0;1158.0 2 91.0539:[c]1[c][c][c]c([c]1)[C];113.0594:[C]1[C][C]N([C]1)C(=[N])[O];129.0179:[c]1[c]c([c]c([c])[c]1)[N][C]=O;187.058:[c]1[c][c][c]c([c]1)[C][C]([C]=O)N=C([N])[O];201.0717:[c]1[c][c][c]c([c]1)[C][C]([C]=O)N=C([N][C])[O];231.0824:[c]1[c]c([c]c2[c][c]nc12)[N]C([C]N=C([N])[O])=O;250.0863:[c]([c])c([c])[C][C](C([N]c1[c][c]c2c([c][c]n2)[c]1)=O)[N];349.1884:[c]1[c][c][c]c([c]1)[C][C](C([N]c2[c][c][c]c([c])[c]2)=O)N=C(N3[C][C][C][C]3)[O];351.1887:[C]1[C][C]N([C]1)C(=N[C]([C]c([c][c])[c])C([N]c2[c][c]c3c([c][c]n3)[c]2)=O)[O] 376.189926008 CNP0308077 C22H24N4O2 91.0539:[C7H7]+;113.0594:[C5H9N2O]+;129.0179:[C8H5NO-2H]+;187.058:[C10H9N2O2-2H]+;201.0717:[C11H11N2O2-2H]+;231.0824:[C11H9N4O2+H]+H+;250.0863:[C15H13N3O-H]+;349.1884:[C21H22N3O2]+H+;351.1887:[C20H22N4O2]+H+ UHFFFAOYSA QVGKKZXNXNOECX 50.27424968916216 91.0539_16.8;113.0594_22.1;129.0179_21.8;187.058_23.2;201.0717_14.3;231.0824_20.3;250.0863_19.3;349.1884_20.0;351.1887_16.1 9 34 1866 1866_CNP0308077 0.0017852277291072127 0.5174757032748871 InChI=1S/C21H28O6/c1-10(2)12-8-21(18(25)26-15(12)14(22)11(3)4)9-13-19(5,6)27-17(24)20(13,7)16(21)23/h11-13,15H,1,8-9H2,2-7H3 696.0;1492.0;1144.0;1056.0;1551.0 2 113.0594:[C]([C])([C])C([C]([C])[O])=O;250.0863:[C]12[C]C([C])(C(C1([C])C(=O)OC2([C])[C])=O)C(=O)O[C];301.1409:C(=[C])([C])[C]1[C]C2([C][C]C([C])(C2=O)[C]=O)C(=O)O[C]1[C][C]([C])[C];349.1884:C(=[C])([C])[C]1[C][C]([C][C]2C([C])([C])OC([C]2[C])=O)C(=O)O[C]1C([C]([C])[C])=O;351.1887:C(=[C])([C])[C][C](C([C]([C])[C])=O)OC([C]([C])C([C]([C])C(=O)O[C]([C])[C])=O)=O 376.188588616 CNP0216954 C21H28O6 113.0594:[C6H9O2]+;250.0863:[C13H15O5-H]+;301.1409:[C18H22O4-H]+;349.1884:[C20H28O5]+H+;351.1887:[C19H25O6+H]+H+ UHFFFAOYSA NYSFQARLDYWGHP 50.25688583466771 113.0594_22.1;250.0863_19.3;301.1409_53.5;349.1884_20.0;351.1887_16.1 5 34 1866 1866_CNP0216954 0.0021041725504778886 0.5164587051684042 InChI=1S/C21H28O6/c1-7-14(4)20(22)26-13-15(8-2)21(23)27-17(9-3)16-10-11-18(24-5)19(12-16)25-6/h7-8,10-12,17H,9,13H2,1-6H3 2067.0;1784.0;1224.0;1784.0;1772.0;1684.0;348.0;808.0;1584.0 2 91.0539:[C]([C])[C]c([c][c])[c];95.0184:c([c])(c([c])O[C])[O];95.0845:[C]([C])[C]c([c][c])[c];113.0594:[C]([C])=C([C])C(=O)O[C];125.0216:[C]([C])=C([C]O[C]=O)[C]=O;250.0863:[C]([C])=C([C]O[C]=O)C(=O)O[C]([C][C])[c][c][c]O[C];301.1409:[C]([C])=C([C])C(=O)O[C]C(=[C][C])C(=O)O[C]([C][C])c([c][c])[c][c];349.1884:[C]([C])=C([C])[C]O[C]C(=[C][C])C(=O)O[C]([C][C])[c][c]c(c([c])O[C])O[C];351.1887:[C]([C])=C([C])C(=O)O[C]C(=[C][C])C(=O)O[C]([C][C])[c][c]c([c]O[C])O[C] 376.188588616 CNP0109188 C21H28O6 91.0539:[C7H9-2H]+;95.0184:[C5H5O2-2H]+;95.0845:[C7H9+H]+H+;113.0594:[C6H9O2]+;125.0216:[C6H6O3-H]+;250.0863:[C13H16O5-2H]+;301.1409:[C18H21O4]+;349.1884:[C20H27O5+H]+H+;351.1887:[C19H26O6]+H+ UHFFFAOYSA LKOARHYUMOKAPJ 50.15811567520298 91.0539_16.8;95.0184_27.5;95.0845_30.3;113.0594_22.1;125.0216_22.1;250.0863_19.3;301.1409_53.5;349.1884_20.0;351.1887_16.1 9 34 1866 1866_CNP0109188 0.0018362949908316245 0.514922818715389 InChI=1S/C22H24N4O2/c1-15-7-8-19-18(12-15)17-5-2-6-20-22(17)26(19)10-9-25(20)14-21(27)24-23-13-16-4-3-11-28-16/h3-4,7-8,11-13,20H,2,5-6,9-10,14H2,1H3,(H,24,27) 1455.0;1225.0;1224.0;1703.0;2242.0;2242.0;1001.0;1170.0;1673.0;1915.0 2 91.0539:[c]1[c]c([C])[c][c][c]1;95.0184:[c]([c])[C]=NN=[C][O];109.1:[c]([c][c][C])[c]n[C][C];113.0594:C([C][N][C])(=NN=[C])[O];145.016:[c]1[c][c]oc1[C]=NN=[C][C][N];151.1335:[C]1[C][C][C]2c([c]1)n[C][C]N2[C];231.0824:[c]1[c][c]oc1[C]=NN=C([C][N][C][C]n[c][c])[O];301.1409:[C]1[C][C][C]2c3c1c4[c]c([C])[c][c]c4n3[C][C]N2[C][C]=NN=[C][c];349.1884:[c]([c])[c][C]=NN=C([C]N1[C][C]n2c3[c][c]c([C])[c]c3c4[C][C][C][C]1c42)[O];351.1887:[C]1[C][C][C]2c3c1c4[c]c([C])[c][c]c4n3[C][C]N2[C]C(=NN=[C][c]o[c])[O] 376.189926008 CNP0419524 C22H24N4O2 91.0539:[C7H6]+H+;95.0184:[C4H3N2O]+;109.1:[C7H9N+H]+H+;113.0594:[C4H6N3O]+H+;145.016:[C7H5N3O-2H]+;151.1335:[C9H13N2+H]+H+;231.0824:[C11H12N4O2-H]+;301.1409:[C19H19N4-2H]+;349.1884:[C21H23N4O+H]+H+;351.1887:[C20H22N4O2]+H+ UHFFFAOYSA KTMFHSFGNAIASB 50.00895143495807 91.0539_16.8;95.0184_27.5;109.1_15.7;113.0594_22.1;145.016_17.5;151.1335_14.3;231.0824_20.3;301.1409_53.5;349.1884_20.0;351.1887_16.1 10 34 1866 1866_CNP0419524 0.0017918334434351708 0.5071260132000821 InChI=1S/C21H28O6/c1-9-6-13(26-5)19(25)21(4)11(9)7-14-20(3)12(8-15(22)27-14)10(2)16(23)17(24)18(20)21/h6,9-12,14,16,18,23H,7-8H2,1-5H3 696.0;1492.0;1244.0;696.0;1492.0;1156.0 2 95.0184:[C][C]=C([C]=O)O[C];113.0594:[C]([C])[C]=C([C]=O)O[C];125.0216:C([C][O])([C][C]([C])[C]=O)=O;301.1409:[C]([C])[C]1[C][C]2C3([C])[C]([C]C(=O)O2)[C]([C])[C]C([C]3C1([C])[C]=O)=O;349.1884:[C]1([C])[C]=C(C(C2([C])[C]1[C][C]3C([C])([C]([C]C(=O)O3)[C]([C])[C][O])[C]2)=O)O[C];351.1887:[C]([C])[C]1[C][C]([C]([C])[C](C([C]([C][C])[O])=O)C1([C])C(C(=[C])O[C])=O)O[C]=O 376.188588616 CNP0184137 C21H28O6 95.0184:[C5H5O2-2H]+;113.0594:[C6H8O2]+H+;125.0216:[C6H6O3-H]+;301.1409:[C18H22O4-H]+;349.1884:[C20H28O5]+H+;351.1887:[C19H25O6+H]+H+ UHFFFAOYSA METCZOHMWLJDQD 49.25173102407099 95.0184_27.5;113.0594_22.1;125.0216_22.1;301.1409_53.5;349.1884_20.0;351.1887_16.1 6 34 1866 1866_CNP0184137 0.002193168772696585 0.5071260132000821 InChI=1S/C21H28O6/c1-9-6-13(26-5)19(25)21(4)11(9)7-14-20(3)12(8-15(22)27-14)10(2)16(23)17(24)18(20)21/h6,9-12,14,17-18,24H,7-8H2,1-5H3 696.0;1492.0;1244.0;696.0;1492.0;1156.0 2 95.0184:[C][C]=C([C]=O)O[C];113.0594:[C]([C])[C]=C([C]=O)O[C];125.0216:[C]([C]=O)([C][C]([C])[C]=O)[O];301.1409:[C]([C])[C]1[C][C]2C3([C])[C]([C]C(=O)O2)[C]([C])C([C][C]3C1([C])[C]=O)=O;349.1884:[C]1([C])[C]=C(C(C2([C])[C]1[C][C]3C([C])([C]([C]C(=O)O3)[C][C])[C]2[C][O])=O)O[C];351.1887:[C]([C])[C]1[C][C]([C]([C])[C]([C](C([C][C])=O)[O])C1([C])C(C(=[C])O[C])=O)O[C]=O 376.188588616 CNP0201733 C21H28O6 95.0184:[C5H5O2-2H]+;113.0594:[C6H8O2]+H+;125.0216:[C6H6O3-H]+;301.1409:[C18H22O4-H]+;349.1884:[C20H28O5]+H+;351.1887:[C19H25O6+H]+H+ UHFFFAOYSA WKQCYNCZDDJXEK 49.25173102407099 95.0184_27.5;113.0594_22.1;125.0216_22.1;301.1409_53.5;349.1884_20.0;351.1887_16.1 6 34 1866 1866_CNP0201733 0.002269315095756945 0.5069588507941374 InChI=1S/C21H28O6/c1-10-12-9-15(22)27-14-8-11-6-7-13(25-4)19(24)20(11,2)18(21(12,14)3)16(23)17(10)26-5/h7,11-12,14-15,18,22H,6,8-9H2,1-5H3 696.0;1060.0;1492.0;1392.0;1056.0 2 95.0184:[C]([C]=O)[C]([C])[C]=O;113.0594:[C]1[C][C]([O])O[C][C]1[C];301.1409:[C]=1[C][C]2[C][C]C3([C])[C][C]=C(C([C]3C2([C])C(C1O[C])=O)=O)O[C];349.1884:[C]=1[C][C]2[C][C]3C([C])([C]([C][C]([O])O3)C([C])=[C]O[C])[C]C2([C])C(C1O[C])=O;351.1887:C=1([C])[C]2[C][C]([O])O[C]3[C][C]C([C])([C](C(C1O[C])=O)C23[C])C([C]O[C])=O 376.188588616 CNP0102471 C21H28O6 95.0184:[C5H4O2-H]+;113.0594:[C6H9O2]+;301.1409:[C18H21O4]+;349.1884:[C20H28O5]+H+;351.1887:[C19H25O6+H]+H+ UHFFFAOYSA XAVWKOCZAFFPBV 49.23549632571078 95.0184_27.5;113.0594_22.1;301.1409_53.5;349.1884_20.0;351.1887_16.1 5 34 1866 1866_CNP0102471 0.002300649507317661 0.4993336269586493 InChI=1S/C24H25NO3/c1-27-23-14-19-11-12-25-22(13-17-7-9-20(26)10-8-17)21(19)15-24(23)28-16-18-5-3-2-4-6-18/h2-10,14-15,22,25-26H,11-13,16H2,1H3/p+1 360.0;1324.0;1224.0;1784.0;1977.0;1572.0;1672.0;1684.0 2 91.0539:[c]1[c][c][c]c([c]1)[C];95.0184:c([c])(c([c])[O])O[C];109.1:[C]1[C][c]c([c])[C]([C])[N+]1;113.0594:c([c])(c([c])O[C])O[C];250.0863:[c]1[c][c][c]c([c]1)[C]Oc2[c]c([c][c]c2O[C])[C][C][c];301.1409:[c]1[c][c][c]c([c]1)[C]Oc2[c]c3c([C][C][N+][C]3[C]c([c])[c][c])[c][c]2;349.1884:[c]1[c][c][c]c([c]1)[C]Oc2[c]c3c([C][C][N+][C]3[C]c([c][c])[c][c])[c]c2O[C];351.1887:[c]([c])c([c])[C]Oc1[c]c2c([C][C][N+][C]2[C]c3[c][c]c([c][c]3)[O])[c]c1O[C] 376.19072011209 CNP0045978 C24H26NO3+ 91.0539:[C7H7]+;95.0184:[C5H5O2-2H]+;109.1:[C7H10N]+H+;113.0594:[C6H7O2+H]+H+;250.0863:[C17H15O2-H]+;301.1409:[C21H20NO-H]+;349.1884:[C23H25NO2+H]+H+;351.1887:[C22H24NO3]+H+ UHFFFAOYSA VIDAVRHVTLFJEZ 48.494939810035405 91.0539_16.8;95.0184_27.5;109.1_15.7;113.0594_22.1;250.0863_19.3;301.1409_53.5;349.1884_20.0;351.1887_16.1 8 34 1866 1866_CNP0045978 0.0017622643107345181 0.4990868147633736 InChI=1S/C21H28O6/c1-6-17(14-27-20(22)12-15(2)3)21(23)26-11-7-8-16-9-10-18(24-4)19(13-16)25-5/h6-10,13,15H,11-12,14H2,1-5H3 2067.0;1584.0;1224.0;1672.0;1572.0;696.0;808.0;1584.0 2 91.0539:[C](=[C][C])c([c][c])[c];95.0184:[C](=[C][C]O[C]=O)[c];113.0594:[C]([C])=[C][C]OC([C])=O;125.0216:[C]([C])=C([C]O[C]=O)[C]=O;250.0863:[C]([C])=C([C]O[C]=O)C(=O)O[C][C]=[C][c][c][c]O[C];301.1409:[C]([C])=C([C]OC([C][C]([C])[C])=O)C(=O)O[C][C]=[C]c([c][c])[c][c];349.1884:[C]([C])=C([C]O[C][C][C]([C])[C])C(=O)O[C][C]=[C][c][c]c(c([c])O[C])O[C];351.1887:[C]([C])=C([C]OC([C][C]([C])[C])=O)C(=O)O[C][C]=[C][c][c]c([c]O[C])O[C] 376.188588616 CNP0131633 C21H28O6 91.0539:[C7H7]+;95.0184:[C5H4O2-H]+;113.0594:[C6H8O2]+H+;125.0216:[C6H6O3-H]+;250.0863:[C13H14O5]+;301.1409:[C18H21O4]+;349.1884:[C20H27O5+H]+H+;351.1887:[C19H26O6]+H+ UHFFFAOYSA CTNJQMRGPONFBS 48.47096957869493 91.0539_16.8;95.0184_27.5;113.0594_22.1;125.0216_22.1;250.0863_19.3;301.1409_53.5;349.1884_20.0;351.1887_16.1 8 34 1866 1866_CNP0131633 0.001847479827399374 0.497784913300331 InChI=1S/C21H28O6/c1-11-12-4-5-14-20(18(23)25-2)7-3-8-21(14,19(24)27-10-20)15(12)16(22)17-13(11)6-9-26-17/h6,9,11-12,14-16,19,22,24H,3-5,7-8,10H2,1-2H3 1455.0;1355.0;796.0;1920.0;2151.0;1392.0;796.0 2 95.0184:[c]1[c][c]c([C][O])o1;95.0845:[C][C][C][C]([C])[c][c];109.1:[C][C][C][C]([C])[c][c][c];113.0594:[C]([C])[C]([C])C(=O)O[C];301.1409:[C]1[C][C]2[C]c3[c][c]oc3[C]([C]2C45[C][C][C][C]([C]O[C]4[O])[C]15)[O];349.1884:[C]1[C][C]2[C]([C])c([c])[c][C]([C]2C34[C][C][C]C([C]O[C]3[O])([C]14)C(=O)O[C])[O];351.1887:[C]1[C][C]2[C]([C])[c]c([C]([C]2C34[C][C][C]C([C]O[C]3[O])([C]14)C(=O)O[C])[O])o 376.188588616 CNP0350196 C21H28O6 95.0184:[C5H4O2-H]+;95.0845:[C7H10]+H+;109.1:[C8H11+H]+H+;113.0594:[C6H8O2]+H+;301.1409:[C18H22O4-H]+;349.1884:[C20H27O5+H]+H+;351.1887:[C19H26O6]+H+ UHFFFAOYSA IUERDUXXUQLZOY 48.344529800398014 95.0184_27.5;95.0845_30.3;109.1_15.7;113.0594_22.1;301.1409_53.5;349.1884_20.0;351.1887_16.1 7 34 1866 1866_CNP0350196 0.0018538638230379731 0.496150326535914 InChI=1S/C21H28O6/c1-7-15(4)21(23)26-10-8-9-16-12-17(24-5)20(18(13-16)25-6)27-19(22)11-14(2)3/h7-8,10,12-14H,9,11H2,1-6H3 2067.0;1160.0;1772.0;708.0;612.0;1672.0;1584.0 2 95.0184:C([C])(=[C])C(=O)O[C];113.0594:[C]([C])=C([C])C(=O)O[C];125.0216:c([c])([c]OC([C])=O)O[C];250.0863:[C]([C]=[C][O])c1[c]c(c(c([c]1)O[C])OC([C])=O)O[C];301.1409:[C]([C])=C([C])C(=O)O[C]=[C][C]c([c])[c][c][c]OC([C][C]([C])[C])=O;349.1884:[C]([C])=C([C])C(=O)O[C]=[C][C][c][c]c(c([c]O[C])O[C][C][C]([C])[C])O[C];351.1887:[C]([C]=[C]OC(C([C])=[C])=O)[c][c]c(c([c]O[C])OC([C][C]([C])[C])=O)O[C] 376.188588616 CNP0128351 C21H28O6 95.0184:[C5H5O2-2H]+;113.0594:[C6H8O2]+H+;125.0216:[C6H6O3-H]+;250.0863:[C13H14O5]+;301.1409:[C18H21O4]+;349.1884:[C20H27O5+H]+H+;351.1887:[C19H24O6+2H]+H+ UHFFFAOYSA YCPTXRGSPTXLBF 48.18577985351882 95.0184_27.5;113.0594_22.1;125.0216_22.1;250.0863_19.3;301.1409_53.5;349.1884_20.0;351.1887_16.1 7 34 1866 1866_CNP0128351 0.001784864447555166 0.4925540972857419 InChI=1S/C21H28O6/c1-10(2)11-14(23)12-13(16(25)18(11)27-5)21(9-22)8-6-7-20(3,4)19(21)17(26)15(12)24/h10,19,22-23,25H,6-9H2,1-5H3 696.0;1392.0;1044.0;1572.0;1572.0;1592.0 2 109.1:[C]1[C][C][C][C]C1([C])[C];113.0594:[C]([C])[c]c([c][O])O[C];250.0863:[C]([C])([C])c1c(c([c]c(c1O[C])[O])C(C([C])=O)=O)[O];301.1409:[C]1[C][C][C]2c(c(c([c][C]([C])[C])[O])C(C([C]2C1([C])[C])=O)=O)[c][O];309.2021:[C]([C])([C])c1c([c]c(c(c1O[C])[O])C([C])([C][O])[C]C([C])([C])[C])[O];349.1884:[C]1[C][C]C([C][O])(c2[c]c(c([C]([C])[C])c(c2[O])O[C])[O])[C]([C]=O)C1([C])[C] 376.188588616 CNP0393609 C21H28O6 109.1:[C8H12]+H+;113.0594:[C6H8O2]+H+;250.0863:[C13H13O5]+H+;301.1409:[C18H21O4]+;309.2021:[C18H26O4+2H]+H+;349.1884:[C20H28O5]+H+ UHFFFAOYSA JTJFUDHKPWGQGT 47.83651653213504 109.1_15.7;113.0594_22.1;250.0863_19.3;301.1409_53.5;309.2021_14.6;349.1884_20.0 6 34 1866 1866_CNP0393609 0.0017803321511627597 0.4922636329910561 InChI=1S/C21H28O6/c1-7-14(4)20(23)27-18-9-15(5)17(24-6)10-16(18)21(12-26-21)11-25-19(22)8-13(2)3/h7,9-10,13H,8,11-12H2,1-6H3 1651.0;1324.0;1672.0;708.0;1324.0;1572.0;2132.0 2 95.0184:C([C])(=[C])C(=O)O[c];113.0594:[C]([C])=C([C])C(=O)O[c];125.0216:[c]([c])C1([C]O[C]=O)[C]O1;250.0863:c1([C])[c]c(c([c]c1O[C])C2([C]OC([C])=O)[C]O2)[O];301.1409:[C]([C])=C([C])C(=O)Oc([c][c][C])c([c])[C][C]OC([C][C]([C])[C])=O;349.1884:[C]([C])=C([C])C(=O)Oc1[c]c([C])c([c]c1[C]([C]O[C][C][C]([C])[C])[O])O[C];351.1887:[C]([C])=C([C])C(=O)Oc([c])c([c][c]O[C])C1([C]OC([C][C]([C])[C])=O)[C]O1 376.188588616 CNP0108422 C21H28O6 95.0184:[C5H4O2-H]+;113.0594:[C6H7O2+H]+H+;125.0216:[C6H5O3]+;250.0863:[C13H14O5]+;301.1409:[C18H23O4-2H]+;349.1884:[C20H26O5+2H]+H+;351.1887:[C19H25O6+H]+H+ UHFFFAOYSA IIHKVYHERFPDQO 47.80830683880124 95.0184_27.5;113.0594_22.1;125.0216_22.1;250.0863_19.3;301.1409_53.5;349.1884_20.0;351.1887_16.1 7 34 1866 1866_CNP0108422 0.0018010508136208322 0.4845692184471594 InChI=1S/C21H28O6/c1-21(2,15-3-7-19(8-4-15)26-13-17(24)11-22)16-5-9-20(10-6-16)27-14-18(25)12-23/h3-10,17-18,22-25H,11-14H2,1-2H3 1772.0;1224.0;1772.0;1672.0;1772.0;1684.0;360.0 2 91.0539:[c][c]c([c])[C]([C])[C];95.0184:[C]([C]Oc([c])[c])[O];95.0845:[c][c]c([c])[C]([C])[C];109.1:[c][c]c([c][c])[C]([C])[C];113.0594:[C]([C])([C]Oc([c])[c])[O];301.1409:[c]1[c]c([c][c]c1[O])C([C])([C])c2[c][c]c([c][c]2)O[C][C]([C][O])[O];351.1887:[c]([c][c]C([C])([C])c1[c][c]c([c][c]1)O[C][C]([C][O])[O])[c]O[C][C]([C][O])[O] 376.188588616 CNP0402051 C21H28O6 91.0539:[C7H9-2H]+;95.0184:[C5H5O2-2H]+;95.0845:[C7H9+H]+H+;109.1:[C8H10+2H]+H+;113.0594:[C6H7O2+H]+H+;301.1409:[C18H21O4]+;351.1887:[C19H26O6]+H+ UHFFFAOYSA NISVZEWKUNUGQQ 47.0610305689204 91.0539_16.8;95.0184_27.5;95.0845_30.3;109.1_15.7;113.0594_22.1;301.1409_53.5;351.1887_16.1 7 34 1866 1866_CNP0402051 0.0017398673682345086 0.4813135911565096 InChI=1S/C22H24N4O2/c1-15-23-18-5-2-3-6-20(18)25(15)10-9-21(27)24-12-16-11-17(14-24)19-7-4-8-22(28)26(19)13-16/h2-8,16-17H,9-14H2,1H3 653.0;1406.0;696.0;1631.0;1422.0;1596.0;1201.0 2 91.0539:[c]([c][c])[c][C]([C])[C];113.0594:[C]([C][C]=O)nc([C])[n];151.1335:[c]([c])c1[C]2[C][C]([C][N][C]2)[C]n1;201.0717:[c]1[c][c]c(n2[C][C][C][C]([C][N][C]=O)c12)=O;309.2021:[c]1[c][c]c2c([c]1)n([C][C][C]N3[C][C]4[C][C]([C]3)c([c])n[C]4)c([C])n2;349.1884:[c]1[c][c]c2c([c]1)n([C][C]C(N3[C][C]4[C][C]([C]3)c([c][c][c])n[C]4)=O)c([C])n2;351.1887:[c]1[c][c]c2c([c]1)n([C][C]C(N3[C][C]4[C][C]([C]3)c([c])n([C]4)c=O)=O)c([C])n2 376.189926008 CNP0263208 C22H24N4O2 91.0539:[C7H8-H]+;113.0594:[C5H7N2O+H]+H+;151.1335:[C9H12N2+2H]+H+;201.0717:[C11H11N2O2-2H]+;309.2021:[C19H22N4+2H]+H+;349.1884:[C21H24N4O]+H+;351.1887:[C20H22N4O2]+H+ UHFFFAOYSA QQAUCENVHPOCEA 46.74484627653538 91.0539_16.8;113.0594_22.1;151.1335_14.3;201.0717_14.3;309.2021_14.6;349.1884_20.0;351.1887_16.1 7 34 1866 1866_CNP0263208 0.001770913437507541 0.4770358051602296 InChI=1S/C22H24N4O2/c1-16(27)24-19-9-7-17(8-10-19)11-23-12-20-13-26-14-21(25-22(26)15-28-20)18-5-3-2-4-6-18/h2-10,14,20,23H,11-13,15H2,1H3,(H,24,27) 610.0;1674.0;1224.0;1013.0;1672.0;1531.0;1421.0;1201.0 2 91.0539:[c]1[c]c([c][c][c]1)[C];95.0184:[c]1[c]nc([C][O])n1;109.1:[c][c]c([c][c])[C][N][C];113.0594:[C]1([C][N])[C]n[c][C]O1;183.0524:[c]1[c][c][c]c([c]1)-c2[c]nc([C]O[C])n2;301.1409:[c]1[c][c][c]c([c]1)-c2[c]n([C][C][C][N][C]c3[c][c]c([c][c]3)[N])[c]n2;349.1884:[c]1[c][c][c]c([c]1)-[c][c]n2[C][C]([C][N][C]c3[c][c]c([c][c]3)N=[C][O])O[C][c]2;351.1887:[c]([c])c([c])-c1[c]n2[C][C]([C][N][C]c3[c][c]c([c][c]3)N=C([C])[O])O[C]c2n1 376.189926008 CNP0015309 C22H24N4O2 91.0539:[C7H6]+H+;95.0184:[C4H3N2O]+;109.1:[C7H9N+H]+H+;113.0594:[C5H8N2O]+H+;183.0524:[C11H9N2O-2H]+;301.1409:[C19H18N4-H]+;349.1884:[C21H21N3O2+H]+H+;351.1887:[C20H22N4O2]+H+ UHFFFAOYSA NEBWGRMOUPVKGY 46.329390630831405 91.0539_16.8;95.0184_27.5;109.1_15.7;113.0594_22.1;183.0524_14.3;301.1409_53.5;349.1884_20.0;351.1887_16.1 8 34 1866 1866_CNP0015309 0.0017395352364551909 0.4759701283920708 InChI=1S/C21H28O6/c1-10(2)19(23)26-18-17-11(3)9-24-15(17)8-21-16(27-21)7-14(25-13(5)22)12(4)20(18,21)6/h9-10,12,14,16,18H,7-8H2,1-6H3 1404.0;1324.0;2020.0;796.0;808.0 2 95.0184:[c]([C][C]1[C]O1)o[c];113.0594:[C]([C])[C]([C])OC([C])=O;301.1409:[C]([C])C(=O)O[C]1c2c([C])[c]oc2[C]C34[C]([C][C][C]([C])C13[C])O4;349.1884:[C]([C])([C])C(=O)O[C](c1c([C])[c]oc1[C])[C]([C])[C]([C])[C]([C][C])OC([C])=O;351.1887:[C]([C])([C])C(=O)O[C]1[c]c([C]C23[C]([C][C]([C]([C])C12[C])OC([C])=O)O3)o[c] 376.188588616 CNP0251392 C21H28O6 95.0184:[C5H4O2-H]+;113.0594:[C6H10O2-H]+;301.1409:[C18H22O4-H]+;349.1884:[C20H28O5]+H+;351.1887:[C19H25O6+H]+H+ UHFFFAOYSA HFPCDKQMYPUXGW 46.22589283308928 95.0184_27.5;113.0594_22.1;301.1409_53.5;349.1884_20.0;351.1887_16.1 5 34 1866 1866_CNP0251392 0.0017829401224955215 0.4739155228437463 InChI=1S/C24H25NO3/c1-26-21-10-7-18(8-11-21)16-25-14-13-22(19-5-3-2-4-6-19)20-9-12-23-24(15-20)28-17-27-23/h2-12,15,22,25H,13-14,16-17H2,1H3/p+1 696.0;2044.0;1224.0;1324.0;1572.0;896.0;2144.0;1772.0;1729.0 2 91.0539:[c]1[c][c][c]c([c]1)[C];95.0184:c1([c])c([c])O[C]O1;109.1:[c][c]c([c][c])[C][N+][C];151.1335:[c]1[c][c][c]c([c]1)[C][C][C][N+][C];183.0524:[c]([c])c([c])[C]c1[c][c]c2c([c]1)O[C]O2;201.0717:[c]1[c]c([c]c2c1O[C]O2)[C]([C][C][N+])[c][c];301.1409:[c]1[c][c][c]c([c]1)[C]([C][C][N+][C]c([c][c])[c][c])c2[c][c]c([c][c]2)[O];349.1884:[c]([c])c([c][c])[C]([C][C][N+][C]c1[c][c]c([c][c]1)O[C])c2[c][c][c]c([c]2)O[C];351.1887:[c]([c])c([c])[C]([C][C][N+][C]c1[c][c]c([c][c]1)O[C])c2[c][c]c3c([c]2)O[C]O3 376.19072011208993 CNP0101969 C24H26NO3+ 91.0539:[C7H6]+H+;95.0184:[C5H4O2-H]+;109.1:[C7H10N]+H+;151.1335:[C10H14N+2H]+H+;183.0524:[C12H9O2-2H]+;201.0717:[C12H13NO2-2H]+;301.1409:[C21H21NO-2H]+;349.1884:[C23H25NO2+H]+H+;351.1887:[C22H24NO3]+H+ UHFFFAOYSA MSMGILWIFGCKCS 46.02635094962703 91.0539_16.8;95.0184_27.5;109.1_15.7;151.1335_14.3;183.0524_14.3;201.0717_14.3;301.1409_53.5;349.1884_20.0;351.1887_16.1 9 34 1866 1866_CNP0101969 0.001729602080360511 0.4721389548129479 InChI=1S/C21H28O6/c1-12(6-14-8-16(22)20(23)17(9-14)25-3)13(2)7-15-10-18(26-4)21(24)19(11-15)27-5/h8-13,22-24H,6-7H2,1-5H3 1324.0;1772.0;1584.0;1572.0;1572.0;1672.0;708.0;2548.0;1584.0 2 95.0184:c([c])(c([c][c])[O])[O];95.0845:[C]([C])[C]([C])[C][c][c];109.1:[C]([C])[C]([C])[C]c([c])[c];113.0594:[c]([C])[c]c([c][O])O[C];125.0216:[c]1[c]c(c(c([c]1)[O])[O])[O];149.1324:[C]([C])([C][c][c])[C]([C])[C]c([c])[c];301.1409:[C]([C])([C]c([c]c([c][O])[O])[c])[C]([C])[C]c1[c][c]c(c([c]1)O[C])[O];349.1884:[C]([C])([C]c([c])[c]c([c][O])O[C])[C]([C])[C]c1[c]c(c(c([c]1)O[C])[O])O[C];351.1887:[C]([C][c][c]c(c([c][O])[O])O[C])[C]([C])[C]c1[c]c(c(c([c]1)O[C])[O])O[C] 376.188588616 CNP0194509 C21H28O6 95.0184:[C5H3O2]+;95.0845:[C7H11]+;109.1:[C8H12]+H+;113.0594:[C6H7O2+H]+H+;125.0216:[C6H4O3]+H+;149.1324:[C11H15+H]+H+;301.1409:[C18H21O4]+;349.1884:[C20H27O5+H]+H+;351.1887:[C19H24O6+2H]+H+ UHFFFAOYSA OAHJZEWASFRGKJ 45.85381187941309 95.0184_27.5;95.0845_30.3;109.1_15.7;113.0594_22.1;125.0216_22.1;149.1324_17.8;301.1409_53.5;349.1884_20.0;351.1887_16.1 9 34 1866 1866_CNP0194509 0.0017285791605489318 0.4713877775857039 InChI=1S/C21H28O6/c1-15(2)8-7-9-16(3)10-11-21(27-19(6)24)20(14-26-18(5)23)12-13-25-17(4)22/h7-10,12-14,21H,11H2,1-6H3 1160.0;1160.0;1060.0;908.0;612.0;908.0;808.0;708.0;808.0;908.0 2 91.0539:[C]([C]=[C][C][C])=[C][C];95.0184:C([C])(=O)O[C]=[C][C];95.0845:[C]([C]=[C][C][C])=[C][C];109.1:[C]([C]=[C][C][C])=C([C])[C];113.0594:[C]=[C][C]=[C]OC([C])=O;125.0216:[C](=[C][C]=[C]OC([C])=O)[O];149.1324:[C]([C]=[C]C([C])=[C][C][C])=C([C])[C];201.0717:[C](=[C]C(=[C]OC([C])=O)[C]OC([C])=O)[O];250.0863:[C]([C]=[C][C])[C](C([C]=[C][O])=[C]OC([C])=O)OC([C])=O;301.1409:[C]([C]=[C]C([C])=[C][C][C](C([C]=[C])=[C]OC([C])=O)OC([C])=O)=[C][C] 376.188588616 CNP0286974 C21H28O6 91.0539:[C7H9-2H]+;95.0184:[C5H5O2-2H]+;95.0845:[C7H9+H]+H+;109.1:[C8H12]+H+;113.0594:[C6H6O2+2H]+H+;125.0216:[C6H6O3-H]+;149.1324:[C11H16]+H+;201.0717:[C9H10O5+2H]+H+;250.0863:[C13H16O5-2H]+;301.1409:[C18H22O4-H]+ UHFFFAOYSA BQBCCTYBKVNOPS 45.78085806165451 91.0539_16.8;95.0184_27.5;95.0845_30.3;109.1_15.7;113.0594_22.1;125.0216_22.1;149.1324_17.8;201.0717_14.3;250.0863_19.3;301.1409_53.5 10 34 1866 1866_CNP0286974 0.0018518280184346338 0.4630630804657052 InChI=1S/C24H25NO3/c1-27-24-14-19-11-12-25-22(21(19)15-23(24)26)13-17-7-9-20(10-8-17)28-16-18-5-3-2-4-6-18/h2-10,14-15,22,25-26H,11-13,16H2,1H3/p+1 360.0;1324.0;1224.0;1572.0;2284.0;1684.0;1784.0 2 91.0539:[c]1[c][c][c]c([c]1)[C];109.1:[C]1[C][c]c([c])[C]([C])[N+]1;113.0594:[c]([C])[c]c([c][O])O[C];201.0717:[C]1[C]c2[c]c(c([c]c2[C]([C][c][c])[N+]1)[O])[O];301.1409:[c]1[c][c][c]c([c]1)[C]Oc2[c][c]c([c][c]2)[C][C]3c([c][c])[c][C][C][N+]3;349.1884:[c]1[c][c][c]c([c]1)[C]Oc2[c][c]c([c][c]2)[C][C]3c([c])c([C][C][N+]3)[c][c]O[C];351.1887:[c]([c])c([c])[C]Oc1[c][c]c([c][c]1)[C][C]2c3[c]c(c([c]c3[C][C][N+]2)O[C])[O] 376.19072011209 CNP0320654 C24H26NO3+ 91.0539:[C7H7]+;109.1:[C7H10N]+H+;113.0594:[C6H7O2+H]+H+;201.0717:[C12H13NO2-2H]+;301.1409:[C21H20NO-H]+;349.1884:[C23H25NO2+H]+H+;351.1887:[C22H24NO3]+H+ UHFFFAOYSA AKAVYGZMOWPRHS 44.972369179722 91.0539_16.8;109.1_15.7;113.0594_22.1;201.0717_14.3;301.1409_53.5;349.1884_20.0;351.1887_16.1 7 34 1866 1866_CNP0320654 0.0017166237214006435 0.4628405103958429 InChI=1S/C21H28O6/c1-26-19-11-15(12-20(27-2)21(19)25)6-10-18(24)13-17(23)9-5-14-3-7-16(22)8-4-14/h3-4,7-8,11-12,17-18,22-25H,5-6,9-10,13H2,1-2H3 1324.0;808.0;1224.0;1684.0;1772.0;1672.0;1684.0;1584.0 2 91.0539:[c]1[c]c([c][c][c]1)[C];95.0184:[c]([c])c([c]O[C])[O];95.0845:[c][c]c([c][c])[C][C];113.0594:[c]([C])[c]c([c][O])O[C];125.0216:c([c])(c(c([c])O[C])[O])[O];301.1409:[c]1[c]c([c][c]c1[O])[C][C][C]([C][C]([C][C]c([c])[c][c][c][O])[O])[O];349.1884:[c][c]c([c][c])[C][C][C]([C][C]([C][C]c1[c]c(c(c([c]1)O[C])[O])O[C])[O])[O];351.1887:[c]([c][c][C][C][C]([C][C]([C][C]c1[c]c(c(c([c]1)O[C])[O])O[C])[O])[O])[c][O] 376.188588616 CNP0256290 C21H28O6 91.0539:[C7H5+H]+H+;95.0184:[C5H4O2-H]+;95.0845:[C7H8+2H]+H+;113.0594:[C6H7O2+H]+H+;125.0216:[C6H6O3-H]+;301.1409:[C18H21O4]+;349.1884:[C20H27O5+H]+H+;351.1887:[C19H26O6]+H+ UHFFFAOYSA OJGXSPXNGOVDNO 44.950753326995965 91.0539_16.8;95.0184_27.5;95.0845_30.3;113.0594_22.1;125.0216_22.1;301.1409_53.5;349.1884_20.0;351.1887_16.1 8 34 1866 1866_CNP0256290 0.0017378906157136944 0.4618183490146819 InChI=1S/C22H24N4O2/c1-15-8-10-17(11-9-15)21-24-22(28-25-21)19-13-18(14-26(19)2)23-20(27)12-16-6-4-3-5-7-16/h3-11,18-19H,12-14H2,1-2H3,(H,23,27) 348.0;710.0;1772.0;1224.0;1672.0;1001.0;1001.0;2037.0 2 91.0539:[c]1[c][c][c]c([c]1)[C];95.0184:[C]([C])c1n[c]no1;113.0594:[C]([C][N][C])N=C([C])[O];201.0717:c([c])([c])-c1nc([C]2[C][C]([C]N2[C])[N])on1;217.0682:[c]([c])-c1nc([C]2[C][C]([C]N2[C])N=[C][O])on1;231.0824:c([c])([c])-c1nc([C]2[C][C]([C]N2[C])N=[C][O])on1;349.1884:[c]1[c][c][c]c([c]1)[C]C(=N[C]([C][C]c2nc(-c3[c][c]c([C])[c][c]3)no2)[C])[O];351.1887:[c]([c])c([c])[C]C(=N[C]1[C][C](c2nc(-c3[c][c]c([C])[c][c]3)no2)N([C])[C]1)[O] 376.189926008 CNP0023670 C22H24N4O2 91.0539:[C7H7]+;95.0184:[C4H3N2O]+;113.0594:[C5H9N2O]+;201.0717:[C10H11N4O-2H]+;217.0682:[C10H11N4O2-2H]+;231.0824:[C11H12N4O2-H]+;349.1884:[C21H21N3O2+H]+H+;351.1887:[C20H22N4O2]+H+ UHFFFAOYSA CWSMFCYOHWNKGG 44.85148171383131 91.0539_16.8;95.0184_27.5;113.0594_22.1;201.0717_14.3;217.0682_21.1;231.0824_20.3;349.1884_20.0;351.1887_16.1 8 34 1866 1866_CNP0023670 0.0017230461049773417 0.4487505957414956 InChI=1S/C22H24N4O2/c1-14-5-7-17-16(11-14)20-21(25-17)22(24-13-23-20)26(2)10-9-15-6-8-18(27-3)19(12-15)28-4/h5-8,11-13,25H,9-10H2,1-4H3 1225.0;1226.0;1224.0;1784.0;1529.0;1224.0;1584.0 2 91.0539:[c]1[c]c([C])[c][c][c]1;95.0184:c([c])(c([c])O[C])[O];109.1:[c][c]c([C][C][N][C])[c];113.0594:c([c])(c([c])O[C])O[C];301.1409:[c]1[c]c([C])[c]c2c1nc3c2n[c]nc3N([C])[C][C]c([c][c])[c][c];349.1884:[c]1[c]c([C])[c]c2c1nc(c2[n])[c]N([C])[C][C]c3[c][c]c(c([c]3)O[C])O[C];351.1887:[c]1[c]c([C][C]N([C])c2c3c(c([c][c][C])[c]n3)n[c]n2)[c]c(c1O[C])O[C] 376.18992600799993 CNP0359837 C22H24N4O2 91.0539:[C7H6]+H+;95.0184:[C5H5O2-2H]+;109.1:[C7H10N]+H+;113.0594:[C6H8O2]+H+;301.1409:[C19H17N4]+;349.1884:[C21H23N3O2]+;351.1887:[C20H22N4O2]+H+ UHFFFAOYSA QSECPUCDLMYCME 43.58235046726288 91.0539_16.8;95.0184_27.5;109.1_15.7;113.0594_22.1;301.1409_53.5;349.1884_20.0;351.1887_16.1 7 34 1866 1866_CNP0359837 0.0016982218350618423 0.4475509826897385 InChI=1S/C21H28O6/c1-7-11(2)17(22)25-16-15-13(4)18(23)27-21(15,24-6)10-20-14(26-20)9-8-12(3)19(16,20)5/h7,12,14,16H,8-10H2,1-6H3 708.0;1060.0;1056.0;1156.0;1504.0;1416.0;696.0;796.0 2 95.0184:C1([C])=[C][C]OC1=O;95.0845:[C]([C][C]([C])[C][C])[C];109.1:[C]1[C][C]([C])[C]([C])[C][C]1;113.0594:[C]([C])=C([C])C(=O)O[C];125.0216:C1([C])=[C][C](O[C])OC1=O;250.0863:C1([C])=C2[C]([C]([C])C3([C]C2(O[C])OC1=O)[C]([C])O3)[O];349.1884:[C]([C])=C([C])C(=O)O[C]1C(=[C][C])C([C]C23[C]([C][C][C]([C])C12[C])O3)(O[C])[O];351.1887:[C]([C])=C([C])C(=O)O[C]1[C]C([C]C23[C]([C][C][C]([C])C12[C])O3)(O[C])O[C]=O 376.188588616 CNP0159618 C21H28O6 95.0184:[C5H2O2]+H+;95.0845:[C7H12-H]+;109.1:[C8H12]+H+;113.0594:[C6H8O2]+H+;125.0216:[C6H6O3-H]+;250.0863:[C13H15O5-H]+;349.1884:[C20H28O5]+H+;351.1887:[C19H25O6+H]+H+ UHFFFAOYSA CBAPLTCHHBGQDY 43.465844869403135 95.0184_27.5;95.0845_30.3;109.1_15.7;113.0594_22.1;125.0216_22.1;250.0863_19.3;349.1884_20.0;351.1887_16.1 8 34 1866 1866_CNP0159618 0.0023578877679750394 0.4374897751472931 InChI=1S/C21H28O6/c1-24-18-8-7-16(13-20(18)25-2)11-17(14-23)27-19-9-6-15(5-4-10-22)12-21(19)26-3/h6-9,12-13,17,22-23H,4-5,10-11,14H2,1-3H3 1684.0;1224.0;1784.0;1684.0;1784.0;1224.0;796.0 2 91.0539:[C]([C][C])c([c][c])[c];95.0184:c([c])(c([c])O[C])[O];95.0845:[C]([C][C])c([c][c])[c];113.0594:c([c])(c([c])O[C])O[C];250.0863:[c]1[c]c([C][C]([C][O])O[c][c]O[C])[c]c(c1[O])O[C];301.1409:[c]1[c]c([C][C]Oc2[c][c]c([C])[c]c2O[C])[c]c(c1O[C])O[C];351.1887:[C]([C][C][O])[c][c]c([c]O[C]([C]c1[c][c]c(c([c]1)O[C])O[C])[C][O])O[C] 376.188588616 CNP0133179 C21H28O6 91.0539:[C7H8-H]+;95.0184:[C5H5O2-2H]+;95.0845:[C7H8+2H]+H+;113.0594:[C6H8O2]+H+;250.0863:[C13H15O5-H]+;301.1409:[C18H19O4+H]+H+;351.1887:[C19H26O6]+H+ UHFFFAOYSA MWNKZXPDVFFATH 42.48870728474059 91.0539_16.8;95.0184_27.5;95.0845_30.3;113.0594_22.1;250.0863_19.3;301.1409_53.5;351.1887_16.1 7 34 1866 1866_CNP0133179 0.0016826660842953075 0.4317205367003421 InChI=1S/C22H24N4O2/c1-15-8-10-17(11-9-15)21(27)23-18-13-19(26(2)14-18)22-24-20(25-28-22)12-16-6-4-3-5-7-16/h3-11,18-19H,12-14H2,1-2H3,(H,23,27) 348.0;710.0;1772.0;1224.0;1001.0;1672.0;1001.0 2 91.0539:[c]1[c][c][c]c([c]1)[C];95.0184:c1([C])nc([C])on1;113.0594:[C]([C])([C][N][C])[N][C]=O;217.0682:[c]([c])C([N][C]1[C][C](c2n[c]no2)N([C])[C]1)=O;231.0824:c([c])([c])C([N][C]1[C][C](c2n[c]no2)N([C])[C]1)=O;349.1884:[c]1[c][c][c]c([c]1)[C]c2nc([C][C][C]([C])[N]C(c3[c][c]c([C])[c][c]3)=O)on2;351.1887:[c]([c])c([c])[C]c1nc([C]2[C][C]([C]N2[C])[N]C(c3[c][c]c([C])[c][c]3)=O)on1 376.189926008 CNP0012715 C22H24N4O2 91.0539:[C7H7]+;95.0184:[C4H3N2O]+;113.0594:[C5H9N2O]+;217.0682:[C10H11N4O2-2H]+;231.0824:[C11H12N4O2-H]+;349.1884:[C21H21N3O2+H]+H+;351.1887:[C20H22N4O2]+H+ UHFFFAOYSA IDXODFITMBGDDA 41.92840279866239 91.0539_16.8;95.0184_27.5;113.0594_22.1;217.0682_21.1;231.0824_20.3;349.1884_20.0;351.1887_16.1 7 34 1866 1866_CNP0012715 0.001680718037553934 0.4317205367003421 InChI=1S/C22H24N4O2/c1-14-4-8-16(9-5-14)20-24-22(28-25-20)19-12-18(13-26(19)3)23-21(27)17-10-6-15(2)7-11-17/h4-11,18-19H,12-13H2,1-3H3,(H,23,27) 348.0;710.0;1772.0;1224.0;1672.0;1001.0;1001.0 2 91.0539:[c]1[c]c([C])[c][c][c]1;95.0184:[C]([C])c1n[c]no1;113.0594:[C]([C])([C][N][C])[N][C]=O;217.0682:[c]([c])-c1nc([C]2[C][C]([C]N2[C])[N][C]=O)on1;231.0824:c([c])([c])-c1nc([C]2[C][C]([C]N2[C])[N][C]=O)on1;349.1884:[c]1[c]c([C])[c][c]c1-c2nc([C][C][C]([C])[N]C(c3[c][c]c([C])[c][c]3)=O)on2;351.1887:[c]([c][c][C])[c]-c1nc([C]2[C][C]([C]N2[C])[N]C(c3[c][c]c([C])[c][c]3)=O)on1 376.189926008 CNP0013246 C22H24N4O2 91.0539:[C7H7]+;95.0184:[C4H3N2O]+;113.0594:[C5H9N2O]+;217.0682:[C10H11N4O2-2H]+;231.0824:[C11H12N4O2-H]+;349.1884:[C21H21N3O2+H]+H+;351.1887:[C20H22N4O2]+H+ UHFFFAOYSA XWDLJDFICLMZBL 41.92840279866239 91.0539_16.8;95.0184_27.5;113.0594_22.1;217.0682_21.1;231.0824_20.3;349.1884_20.0;351.1887_16.1 7 34 1866 1866_CNP0013246 0.001682195583902564 0.4229114469761643 InChI=1S/C21H28O6/c1-25-19-7-5-15(11-21(19)27-3)9-17(13-23)16(12-22)8-14-4-6-18(24)20(10-14)26-2/h4-7,10-11,16-17,22-24H,8-9,12-13H2,1-3H3 1324.0;1224.0;1684.0;1224.0;1584.0 2 95.0184:[c]([c])c(c([c])[O])[O];113.0594:c([c])(c([c])O[C])O[C];301.1409:[c]1[c]c([C][C]([C][O])[C]([C]c([c][c])[c][c]O[C])[C][O])[c][c]c1[O];349.1884:[c][c]c([C][C]([C][O])[C]([C]c1[c][c]c(c([c]1)O[C])O[C])[C][O])[c][c]O[C];351.1887:[c]1[c]c([C][C]([C][O])[C]([C][c][c]c([c][O])O[C])[C][O])[c]c(c1O[C])O[C] 376.188588616 CNP0216646 C21H28O6 95.0184:[C5H4O2-H]+;113.0594:[C6H8O2]+H+;301.1409:[C18H21O4]+;349.1884:[C20H27O5+H]+H+;351.1887:[C19H26O6]+H+ UHFFFAOYSA QOOLUDONRDSQAX 41.07287003881767 95.0184_27.5;113.0594_22.1;301.1409_53.5;349.1884_20.0;351.1887_16.1 5 34 1866 1866_CNP0216646 0.0016779235097019805 0.4222903973123627 InChI=1S/C21H28O6/c1-4-5-10-27-21(15-7-9-18(24)20(12-15)26-3)16(13-22)14-6-8-17(23)19(11-14)25-2/h6-9,11-12,16,21-24H,4-5,10,13H2,1-3H3 1324.0;1224.0;1684.0;1324.0;1584.0 2 95.0184:[c]([c])c(c([c])[O])[O];113.0594:[c]([c])c(c([c])O[C])[O];301.1409:[C]([C])[C][C]O[C](c1[c][c]c([c][c]1)[O])[C]([C][O])c([c][c][c][O])[c];349.1884:[C]([C])[C][C]O[C](c1[c][c]c(c([c]1)O[C])[O])[C]([C][O])c([c][c])[c][c]O[C];351.1887:[C]([C])[C][C]O[C](c1[c][c]c(c([c]1)O[C])[O])[C]([C][O])[c][c]c([c][O])O[C] 376.188588616 CNP0130482 C21H28O6 95.0184:[C5H4O2-H]+;113.0594:[C6H7O2+H]+H+;301.1409:[C18H21O4]+;349.1884:[C20H27O5+H]+H+;351.1887:[C19H26O6]+H+ UHFFFAOYSA FFKKTMPNDLGMPX 41.01255412088412 95.0184_27.5;113.0594_22.1;301.1409_53.5;349.1884_20.0;351.1887_16.1 5 34 1866 1866_CNP0130482 0.0016872324788412467 0.4222903973123627 InChI=1S/C21H28O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h5-6,9-12,16-17,22-25H,3-4,7-8,13H2,1-2H3 1324.0;1224.0;1684.0;1324.0;1584.0 2 95.0184:[c]([c])c(c([c])[O])[O];113.0594:[c]([c])c(c([c])O[C])[O];301.1409:[C]([C]c([c][c][c][O])[c])[C]([C][C]([C][C]c1[c][c]c([c][c]1)[O])[O])[O];349.1884:[C]([C]c([c][c])[c][c]O[C])[C]([C][C]([C][C]c1[c][c]c(c([c]1)O[C])[O])[O])[O];351.1887:[C]([C][c][c]c([c][O])O[C])[C]([C][C]([C][C]c1[c][c]c(c([c]1)O[C])[O])[O])[O] 376.188588616 CNP0207146 C21H28O6 95.0184:[C5H4O2-H]+;113.0594:[C6H7O2+H]+H+;301.1409:[C18H21O4]+;349.1884:[C20H27O5+H]+H+;351.1887:[C19H26O6]+H+ UHFFFAOYSA OELMAFBLFOKZJD 41.01255412088412 95.0184_27.5;113.0594_22.1;301.1409_53.5;349.1884_20.0;351.1887_16.1 5 34 1866 1866_CNP0207146 0.0016848566035864128 0.4074855392118793 InChI=1S/C21H28O6/c1-7-14(3)20(22)26-11-9-10-16-12-17(24-5)19(18(13-16)25-6)27-21(23)15(4)8-2/h7,9,11-13,15H,8,10H2,1-6H3 2067.0;1160.0;1772.0;612.0;1772.0;1584.0 2 95.0184:C([C])(=[C])C(=O)O[C];113.0594:[C]([C])=C([C])C(=O)O[C];125.0216:[C]([C])C(=O)O[c][c]O[C];301.1409:[C]([C])=C([C])C(=O)O[C]=[C][C]c([c])[c][c][c]OC([C]([C])[C][C])=O;349.1884:[C]([C])=C([C])[C]O[C]=[C][C][c][c]c(c([c]O[C])OC([C]([C])[C][C])=O)O[C];351.1887:[C]([C])[C]([C])C(=O)Oc([c]O[C])c([c][c][C][C]=[C]OC(C([C])=[C])=O)O[C] 376.188588616 CNP0216449 C21H28O6 95.0184:[C5H5O2-2H]+;113.0594:[C6H8O2]+H+;125.0216:[C6H7O3-2H]+;301.1409:[C18H21O4]+;349.1884:[C20H27O5+H]+H+;351.1887:[C19H24O6+2H]+H+ UHFFFAOYSA PGKIVNNPCDKGEQ 39.57471644339377 95.0184_27.5;113.0594_22.1;125.0216_22.1;301.1409_53.5;349.1884_20.0;351.1887_16.1 6 34 1866 1866_CNP0216449 0.0016753186114124034 0.3946929268890701 InChI=1S/C21H28O6/c1-15(2)8-7-9-16(3)10-11-21(27-19(6)24)20(14-26-18(5)23)12-13-25-17(4)22/h8,10,12,21H,11,13-14H2,1-6H3 960.0;896.0;708.0;908.0;808.0;708.0 2 91.0539:[C](C#C[C][C])=[C][C];113.0594:[C][C]=[C][C]OC([C])=O;149.1324:[C](C#CC([C])=[C][C][C])=C([C])[C];201.0717:[C]([C]=C([C]OC([C])=O)[C]OC([C])=O)[O];231.0824:[C]([C]=C([C]OC([C])=O)[C]OC([C])=O)O[C]=O;301.1409:[C](C#CC([C])=[C][C][C](C(=[C][C])[C]OC([C])=O)OC([C])=O)=[C][C] 376.188588616 CNP0135171 C21H28O6 91.0539:[C7H7]+;113.0594:[C6H8O2]+H+;149.1324:[C11H14+2H]+H+;201.0717:[C9H12O5]+H+;231.0824:[C10H12O6+2H]+H+;301.1409:[C18H22O4-H]+ UHFFFAOYSA INCNWKZUKOJACC 38.33230669745627 91.0539_16.8;113.0594_22.1;149.1324_17.8;201.0717_14.3;231.0824_20.3;301.1409_53.5 6 34 1866 1866_CNP0135171 0.0018332821941109024 0.3943061853424596 InChI=1S/C22H24N4O2/c1-13(2)19(20-23-17-10-6-7-11-18(17)24-20)25-21(27)14(3)26-12-15-8-4-5-9-16(15)22(26)28/h4-11,13-14,19H,12H2,1-3H3,(H,23,24)(H,25,27) 653.0;653.0;1224.0;865.0;753.0 2 91.0539:[c]1[c][c]c([C])[c][c]1;183.0524:[c]1[c][c]c2[C]N([C]([C])[C]=[N])C(c2[c]1)=O;187.058:[c]1[c][c]c2[C]N([C]C(=[N])[O])C(c2[c]1)=O;349.1884:[c]1[c][c]c([C][N][C]([C])C(=N[C]([C]([C])[C])c2nc3[c][c][c][c]c3n2)[O])[c][c]1;351.1887:[c]1[c][c]c2c([c]1)nc([C]([C]([C])[C])N=C([C]([C])N3[C][c]c([c][c])C3=O)[O])n2 376.189926008 CNP0300881 C22H24N4O2 91.0539:[C7H6]+H+;183.0524:[C11H9N2O-2H]+;187.058:[C10H8N2O2-H]+;349.1884:[C21H24N4O]+H+;351.1887:[C20H22N4O2]+H+ UHFFFAOYSA DAYZIOSVNJXSTN 38.29474662336482 91.0539_16.8;183.0524_14.3;187.058_23.2;349.1884_20.0;351.1887_16.1 5 34 1866 1866_CNP0300881 0.0016363034593720462 0.3749005744758335 InChI=1S/C22H24N4O2/c27-21(24-14-16-6-2-1-3-7-16)10-12-23-22(28)26-13-11-18-17-8-4-5-9-19(17)25-20(18)15-26/h1-9,25H,10-15H2,(H,23,28)(H,24,27) 305.0;2022.0;1224.0;1729.0;1173.0;1001.0 2 91.0539:[c]1[c][c][c]c([c]1)[C];113.0594:[C]([C])N=C([N][C][C])[O];231.0824:[C]([C]C(=[N])[O])N=C(N1[C][C]c2[c][c]nc2[C]1)[O];250.0863:[c]1[c][c]c2c3[C][C]N([C]c3nc2[c]1)C(=N[C][C][C])[O];349.1884:[c]1[c][c][c]c([c]1)[C]N=C([C][C]N=C(N([C])[C][c][c]c2[c][c][c][c][c]2)[O])[O];351.1887:[c]1[c][c]c2c3[C][C]N([C]c3nc2[c]1)C(=N[C][C]C(=N[C]c([c][c])[c])[O])[O] 376.189926008 CNP0370265 C22H24N4O2 91.0539:[C7H7]+;113.0594:[C5H9N2O]+;231.0824:[C11H13N4O2-2H]+;250.0863:[C15H14N3O-2H]+;349.1884:[C21H21N3O2+H]+H+;351.1887:[C20H22N4O2]+H+ UHFFFAOYSA IZOYVCVPWIEAPG 36.41008698871151 91.0539_16.8;113.0594_22.1;231.0824_20.3;250.0863_19.3;349.1884_20.0;351.1887_16.1 6 34 1866 1866_CNP0370265 0.001619459117783639 0.3562996596349477 InChI=1S/C21H28O6/c1-24-17-9-7-14(12-19(17)26-3)16(6-5-11-22)21(23)15-8-10-18(25-2)20(13-15)27-4/h7-10,12-13,16,21-23H,5-6,11H2,1-4H3 1224.0;1784.0;1224.0;808.0 2 95.0184:c([c])(c([c])O[C])[O];113.0594:c([c])(c([c])O[C])O[C];301.1409:[c]1[c]c([c]c([c]1)O[C])[C]([C])[C](c2[c][c]c(c([c]2)O[C])O[C])[O];351.1887:[C]([C][C][O])[C]([c][c]c([c]O[C])O[C])[C](c1[c][c]c(c([c]1)O[C])O[C])[O] 376.188588616 CNP0068226 C21H28O6 95.0184:[C5H5O2-2H]+;113.0594:[C6H8O2]+H+;301.1409:[C18H19O4+H]+H+;351.1887:[C19H26O6]+H+ UHFFFAOYSA KVMVFDWKPBZZGE 34.603578880866706 95.0184_27.5;113.0594_22.1;301.1409_53.5;351.1887_16.1 4 34 1866 1866_CNP0068226 0.0015939801820529609 0.3386370471416763 InChI=1S/C19H28N4O2S/c1-4-23(5-2)26(24,25)21-14-10-16-15-7-6-8-17-19(15)13(11-20-17)9-18(16)22(3)12-14/h6-8,11,14,16,18,20-21H,4-5,9-10,12H2,1-3H3 710.0;1224.0;1101.0;1244.0 2 109.1:[C]1[C][C][C]([C])N([C])[C]1;187.058:[C]1([C][C][C]([C])N([C])[C]1)[N][S](=O)=O;349.1884:[C]([C])N([C][C])S([N][C]([C][C]1c2[c][c][c]c3c2c([C][C]1)[c]n3)[C])(=O)=O;351.1887:[C]([C])N([C][C])S([N][C]1[C][C]2c([c])c3c([C][C]2N([C])[C]1)[c]n[c]3)(=O)=O 376.193297136 CNP0074919 C19H28N4O2S 109.1:[C7H12N-H]+;187.058:[C7H13N2O2S-2H]+;349.1884:[C18H25N3O2S+H]+H+;351.1887:[C17H26N4O2S]+H+ UHFFFAOYSA YHEIHLVIKSTGJE 32.8881980542914 109.1_15.7;187.058_23.2;349.1884_20.0;351.1887_16.1 4 34 1866 1866_CNP0074919 0.0015661275970883961 0.3350907900840987 InChI=1S/C24H25NO3/c1-26-23-14-19-11-12-25(17-20(19)15-24(23)27-2)16-18-7-6-10-22(13-18)28-21-8-4-3-5-9-21/h3-10,13-15H,11-12,16-17H2,1-2H3/p+1 665.0;1224.0;1784.0;2034.0;1572.0;1224.0;1584.0 2 91.0539:[c]1[c][c][c][c]c1[C];95.0184:c([c])(c([c])O[C])[O];95.0845:[C][C]c([c])c([c])[C];109.1:[C]1[C][c]c([c])[C][N+]1[C];113.0594:c([c])(c([c])O[C])O[C];301.1409:[c]1[c][c][c]c([c]1)Oc2[c][c][c]c([c]2)[C][N+]3[C][C]c([c])c([c][c])[C]3;351.1887:[c]1[c][c]c([c]c1[C][N+]2[C][C]c3[c]c(c([c]c3[C]2)O[C])O[C])Oc([c][c])[c] 376.19072011208993 CNP0147742 C24H26NO3+ 91.0539:[C7H6]+H+;95.0184:[C5H5O2-2H]+;95.0845:[C7H8+2H]+H+;109.1:[C7H10N]+H+;113.0594:[C6H8O2]+H+;301.1409:[C21H19NO]+;351.1887:[C22H24NO3]+H+ UHFFFAOYSA QAPXPEDYZFAZMP 32.54378799802178 91.0539_16.8;95.0184_27.5;95.0845_30.3;109.1_15.7;113.0594_22.1;301.1409_53.5;351.1887_16.1 7 34 1866 1866_CNP0147742 0.0015545203693817366 0.2644875865432941 InChI=1S/C21H28O6/c1-8-24-19(23)17-14-11-13(25-12-16(22)27-21(5,6)7)9-10-15(14)26-18(17)20(2,3)4/h9-11H,8,12H2,1-7H3 1967.0;1224.0;1684.0;1303.0;1584.0 2 95.0184:c([c])([c])O[C][C]=O;113.0594:[C]([C][O])OC([C])([C])[C];125.0216:[c][c]c([c])O[C]C(=O)[O];349.1884:[C]([C])OC(c([c][c]c([c][c])O[C]C(=O)OC([C])([C])[C])[c]C([C])([C])[C])=O;351.1887:[C]([C])OC(c1c([c][c]O[C]C(=O)OC([C])([C])[C])[c]oc1C([C])([C])[C])=O 376.188588616 CNP0039618 C21H28O6 95.0184:[C5H4O2-H]+;113.0594:[C6H11O2-2H]+;125.0216:[C6H5O3]+;349.1884:[C20H28O5]+H+;351.1887:[C19H26O6]+H+ UHFFFAOYSA IMKVLOXFMKROMI 25.686853232860177 95.0184_27.5;113.0594_22.1;125.0216_22.1;349.1884_20.0;351.1887_16.1 5 34 1866 1866_CNP0039618 0.0014807018956614591 0.2344424533966192 InChI=1S/C25H28OS/c26-20-12-1-2-13-21-27-25(22-14-6-3-7-15-22,23-16-8-4-9-17-23)24-18-10-5-11-19-24/h3-11,14-19,26H,1-2,12-13,20-21H2 820.0;1224.0;1496.0;820.0 2 91.0539:[C]([C])[C][C][S];201.0717:[c]1[c][c][c]c([c]1)[C](c2[c][c][c][c][c]2)[S];250.0863:[c]1[c][c][c]c([c]1)C(c([c][c])[c])(c2[c][c][c][c][c]2)[S];351.1887:[C]([C][C][C][O])[C][C]SC(c([c][c])[c])(c1[c][c][c][c][c]1)c2[c][c][c][c][c]2 376.186086516 CNP0137739 C25H28OS 91.0539:[C4H8S+2H]+H+;201.0717:[C13H10S+2H]+H+;250.0863:[C17H13S]+H+;351.1887:[C23H26OS]+H+ UHFFFAOYSA KIVCMHJKLQHCCI 22.76889048237 91.0539_16.8;201.0717_14.3;250.0863_19.3;351.1887_16.1 4 34 1866 1866_CNP0137739 0.0014334401306482834 1.0 InChI=1S/C23H32O7/c1-5-11-26-18-17-16-15(9-8-14-7-6-10-23(3,4)12-14)19(25)28-20(16)29-21(17)30-22(18)27-13(2)24/h8-9,16-18,20-22H,5-7,10-12H2,1-4H3 796.0;1056.0;960.0;1068.0;1404.0;796.0;1504.0;1404.0;1256.0;1256.0;712.0;1268.0;1420.0;1320.0 2 83.0851:[C]([C])C([C])([C])[C];95.0187:C1(=[C])[C][C]OC1=O;95.0854:[C]1[C][C][C]([C])[C][C]1;101.0589:[C]([C])[C]O[C][C][O];107.0485:[C]([C])[C]=[C][C]=[C][C]=O;107.0851:[C]1[C][C][C]([C])[C]C1=[C];108.052:[C]([C])[C]=[C][C]=[C][C]=O;121.0361:[C]([C]=[C])=C1[C][C]OC1=O;129.0182:C([C])(=O)O[C]([C]O[C])[O];135.0033:C1(=[C])[C]2[C][C]O[C]2OC1=O;135.1191:[C]1[C][C]C([C])([C])[C]C1=[C][C];141.0167:C([C])(=O)O[C]1[C][C][C]([O])O1;149.0237:[C]([C])=C1[C]2[C][C]O[C]2OC1=O;197.0792:[C]([C])[C]O[C][C]1[C]2[C]C(=O)O[C]2O[C]1 420.214803364 CNP0430177 C23H32O7 83.0851:[C6H12-H]+;95.0187:[C5H3O2]+;95.0854:[C7H11]+;101.0589:[C5H9O2]+;107.0485:[C7H6O]+H+;107.0851:[C8H12-H]+;108.052:[C7H6O+H]+H+;121.0361:[C7H4O2]+H+;129.0182:[C5H7O4-2H]+;135.0033:[C7H5O3-2H]+;135.1191:[C10H16-H]+;141.0167:[C6H7O4-2H]+;149.0237:[C8H6O3-H]+;197.0792:[C10H12O4]+H+ UHFFFAOYSA IZZZOEMEYJMVAL 23.278846628736684 83.0851_18.6;95.0187_27.6;95.0854_43.3;101.0589_13.3;107.0485_40.0;107.0851_24.3;108.052_36.6;121.0361_16.3;129.0182_14.7;135.0033_13.7;135.1191_21.0;141.0167_13.3;149.0237_16.0;197.0792_30.6 14 21 1927 1927_CNP0430177 1.0 0.9412850705389466 InChI=1S/C23H32O7/c1-11-5-12(17(26)6-16(11)25)20(28)30-18-9-22(4)14-8-21(2,3)7-13(14)19(27)15(10-24)23(18,22)29/h5-6,13-15,18-19,24-27,29H,7-10H2,1-4H3 1144.0;1584.0;796.0;1156.0;808.0;1056.0;908.0;1684.0;1684.0;808.0;1584.0;820.0;1256.0 2 83.0851:[C]1[C][C]([C])[C][C]1;95.0187:c([c])(c([c])[O])[C]=O;95.0854:[C]1[C]C([C])([C])[C][C]1;101.0589:[C]1([C][C]([C])[C]1[O])[O];107.0485:c1([C])[c][c]c([c][c]1)[O];107.0851:[C]1([C]C([C])([C])[C][C]1)[C];108.052:c1([C])[c][c]c([c][c]1)[O];121.0361:[c]([C])[c]c(c([c])[O])[C]=O;129.0182:[c]([c]c([c]C(=O)[O])[O])[O];135.0033:[c]1[c]c(c([c]c1[O])[O])[C]=O;141.0167:c([c])(c([c][c][O])[O])C(=O)[O];149.0237:c1([C])[c]c(c([c][c]1)[O])C(=O)[O];197.0792:[C]1[C][C]([C]([C][O])C2([C]([C]C12[C])[O])[O])[O] 420.2148033639999 CNP0042193 C23H32O7 83.0851:[C6H9+H]+H+;95.0187:[C5H3O2]+;95.0854:[C7H12-H]+;101.0589:[C5H7O2+H]+H+;107.0485:[C7H5O+H]+H+;107.0851:[C8H11]+;108.052:[C7H5O+2H]+H+;121.0361:[C7H6O2-H]+;129.0182:[C5H3O4+H]+H+;135.0033:[C7H4O3-H]+;141.0167:[C6H4O4]+H+;149.0237:[C8H6O3-H]+;197.0792:[C10H15O4-2H]+ UHFFFAOYSA XAJFXYLALLZDAD 21.91203079099573 83.0851_18.6;95.0187_27.6;95.0854_43.3;101.0589_13.3;107.0485_40.0;107.0851_24.3;108.052_36.6;121.0361_16.3;129.0182_14.7;135.0033_13.7;141.0167_13.3;149.0237_16.0;197.0792_30.6 13 21 1927 1927_CNP0042193 0.002966255069298099 0.94021158562135 InChI=1S/C23H32O7/c1-11-5-12(25)6-16(26)18(11)20(28)30-17-9-22(4)14-8-21(2,3)7-13(14)19(27)15(10-24)23(17,22)29/h5-6,13-15,17,19,24-27,29H,7-10H2,1-4H3 1144.0;1672.0;796.0;1156.0;808.0;1056.0;908.0;1684.0;1684.0;808.0;1584.0;820.0;1256.0 2 83.0851:[C]1[C][C]([C])[C][C]1;95.0187:[c][c]c([c][c][O])[O];95.0854:[C]1[C]C([C])([C])[C][C]1;101.0589:[C]1([C][C]([C])[C]1[O])[O];107.0485:c1([C])[c][c][c]c([c]1)[O];107.0851:[C]1([C]C([C])([C])[C][C]1)[C];108.052:c1([C])[c][c][c]c([c]1)[O];121.0361:c([C])([c])c(c([c])[O])[C]=O;129.0182:[c]([c]c([c]C(=O)[O])[O])[O];135.0033:[c]1[c]c([c]c(c1[C]=O)[O])[O];141.0167:c([c])([c]c([c]C(=O)[O])[O])[O];149.0237:c1([C])[c][c][c]c(c1C(=O)[O])[O];197.0792:[C]1[C][C]([C]([C][O])C2([C]([C]C12[C])[O])[O])[O] 420.2148033639999 CNP0240615 C23H32O7 83.0851:[C6H9+H]+H+;95.0187:[C5H4O2-H]+;95.0854:[C7H12-H]+;101.0589:[C5H7O2+H]+H+;107.0485:[C7H5O+H]+H+;107.0851:[C8H11]+;108.052:[C7H5O+2H]+H+;121.0361:[C7H6O2-H]+;129.0182:[C5H3O4+H]+H+;135.0033:[C7H4O3-H]+;141.0167:[C6H4O4]+H+;149.0237:[C8H6O3-H]+;197.0792:[C10H15O4-2H]+ UHFFFAOYSA JUUSWGGXNLLISZ 21.88704130024073 83.0851_18.6;95.0187_27.6;95.0854_43.3;101.0589_13.3;107.0485_40.0;107.0851_24.3;108.052_36.6;121.0361_16.3;129.0182_14.7;135.0033_13.7;141.0167_13.3;149.0237_16.0;197.0792_30.6 13 21 1927 1927_CNP0240615 0.002966285014094268 0.9021838038115436 InChI=1S/C23H32O7/c1-14(8-9-19(25)23(3,4)28)6-5-7-15(2)10-11-29-21-18(24)12-16-17(20(21)26)13-30-22(16)27/h7-8,12,19,24-26,28H,5-6,9-11,13H2,1-4H3 696.0;1784.0;1224.0;808.0;960.0;796.0;1772.0;1068.0;1068.0;796.0;1684.0;720.0;2036.0 2 83.0851:[C]([C])C([C])=[C][C];90.9771:c1([C]OC([c]1)=O)[c];95.0187:c1([c])[c][C]OC1=O;95.0854:[C][C][C]=C([C])[C][C];101.0589:[C]([C])[C]([C]([C])[O])[O];107.0851:[C]([C][C]=[C][C])C([C])=[C];108.052:[C]([C])=C([C])[C][C]O[c];121.0361:[c]1[c]c([c]c(c1[C])[O])[O];135.0033:c1([c]c([c]c([c]1)[O])[O])[C]=O;135.1191:[C]([C][C]=C([C])[C])C([C])=[C][C];141.0167:c1([C]OC([c]1)=O)c([c][O])[O];149.0237:c12[c][c][c]c(c2[C]OC1=O)[O];197.0792:[C]([C][C][C])O[c]c(c1[C]OC([c]1)=O)[O] 420.2148033639999 CNP0375692 C23H32O7 83.0851:[C6H10]+H+;90.9771:[C5HO2-2H]+;95.0187:[C5H3O2]+;95.0854:[C7H12-H]+;101.0589:[C5H9O2]+;107.0851:[C8H12-H]+;108.052:[C7H10O-2H]+;121.0361:[C7H5O2]+;135.0033:[C7H3O3]+;135.1191:[C10H16-H]+;141.0167:[C6H3O4+H]+H+;149.0237:[C8H4O3]+H+;197.0792:[C10H10O4+2H]+H+ UHFFFAOYSA RPJDHRTUFGAQKI 21.001798399859187 83.0851_18.6;90.9771_26.3;95.0187_27.6;95.0854_43.3;101.0589_13.3;107.0851_24.3;108.052_36.6;121.0361_16.3;135.0033_13.7;135.1191_21.0;141.0167_13.3;149.0237_16.0;197.0792_30.6 13 21 1927 1927_CNP0375692 0.0028739525509710504 0.859206187874906 InChI=1S/C23H32O7/c1-14(24)16(25)8-5-6-9-18(26)30-17-12-15-13-29-20(27)23(15,28)22(4)11-7-10-21(2,3)19(17)22/h5-6,8-9,12,14,16-17,19,24-25,28H,7,10-11,13H2,1-4H3 960.0;796.0;808.0;1856.0;348.0;908.0;1244.0;808.0;1408.0;1256.0;1056.0 2 83.0851:[C]([C][C])[C]([C])[C];95.0187:[C]([C]=[C])=[C]C(=O)[O];95.0854:[C]([C][C])C([C])([C])[C];101.0589:[C](=[C])[C]([C]([C])[O])[O];107.0485:[C]([C]=[C][C]([C][C])[O])=[C];107.0851:[C]1[C][C][C]([C])[C][C]1[C];108.052:[C]([C]=[C][C]([C][C])[O])=[C];121.0361:[C]([C]=[C])=[C]C(=O)O[C][C];135.1191:[C]1[C][C][C]([C])[C]([C])C1([C])[C];141.0167:C1(=[C][C][O])[C]OC([C]1[O])=O;197.0792:[C]([C]=[C][C]([C]([C])[O])[O])=[C]C(=O)O[C][C] 420.214803364 CNP0102454 C23H32O7 83.0851:[C6H12-H]+;95.0187:[C5H4O2-H]+;95.0854:[C7H13-2H]+;101.0589:[C5H9O2]+;107.0485:[C7H9O-2H]+;107.0851:[C8H13-2H]+;108.052:[C7H9O-H]+;121.0361:[C7H6O2-H]+;135.1191:[C10H17-2H]+;141.0167:[C6H5O4]+;197.0792:[C10H13O4]+ UHFFFAOYSA AVBLSPPEZPLINV 20.001329070001454 83.0851_18.6;95.0187_27.6;95.0854_43.3;101.0589_13.3;107.0485_40.0;107.0851_24.3;108.052_36.6;121.0361_16.3;135.1191_21.0;141.0167_13.3;197.0792_30.6 11 21 1927 1927_CNP0102454 0.0038912838624201667 0.8557693074812213 InChI=1S/C24H28N4O3/c1-3-8-18(9-4-1)10-7-13-25-21-16-30-24-22(17-31-23(21)24)28-14-19(26-27-28)15-29-20-11-5-2-6-12-20/h1-6,8-9,11-12,14,21-25H,7,10,13,15-17H2 1729.0;1056.0;348.0;865.0;1629.0;1101.0;348.0;448.0;348.0;1629.0 2 83.0851:[c]([c])[c][C][C][C];91.0541:[c]1[c][c][c]c([c]1)[C];95.0187:c1([c]nnn1)[C][O];95.0854:[c]([c])c([c])[C][C][C];101.0589:[C]1[C]O[C][C]1O[C];107.0485:[c]1[c][c][c]c([c]1)O[C];107.0851:[c]1[c][c][c]c([c]1)[C][C];108.052:[c]1[c][c][c]c([c]1)O[C];121.0361:c1([c]nnn1)[C]O[c][c];197.0792:c1([c]n([C]2[C]O[C][C]2O[C])nn1)[C][O] 420.216140756 CNP0322423 C24H28N4O3 83.0851:[C6H8+2H]+H+;91.0541:[C7H7]+;95.0187:[C3H3N3O-2H]+;95.0854:[C7H9+H]+H+;101.0589:[C5H7O2+H]+H+;107.0485:[C7H7O]+;107.0851:[C8H9+H]+H+;108.052:[C7H7O]+H+;121.0361:[C5H4N3O-H]+;197.0792:[C8H10N3O3]+H+ UHFFFAOYSA YDXQDTPRKIMCJE 19.921322458435554 83.0851_18.6;91.0541_20.3;95.0187_27.6;95.0854_43.3;101.0589_13.3;107.0485_40.0;107.0851_24.3;108.052_36.6;121.0361_16.3;197.0792_30.6 10 21 1927 1927_CNP0322423 0.002772633333108103 0.8181265105415494 InChI=1S/C23H32O7/c1-7-8-18(25)30-21-20(28-12-13(2)3)19-15(5)22(26)29-16(19)11-14(4)9-10-17(24)23(21,6)27/h7-10,13-14,16,19-21,27H,5,11-12H2,1-4,6H3 696.0;1156.0;796.0;1404.0;1520.0;1156.0;1668.0;1056.0;1244.0;1044.0;1408.0 2 83.0851:[C]=[C][C]([C])[C][C];95.0187:C1(=[C])[C][C]OC1=O;95.0854:[C]([C])[C][C][C][C]=[C];101.0589:C([C])(C([C])([C])[O])=O;107.0485:[C](=[C][C][C])C([C][C])=O;107.0851:[C]([C])([C])[C][C][C][C]=[C];108.052:[C](=[C][C][C])C([C][C])=O;121.0361:[C][C][C]1[C]C(=[C])C(=O)O1;129.0182:C([C])([C]=O)([C]O[C]=O)[O];141.0167:C([C])(=O)O[C]C([C])([C]=O)[O];197.0792:[C]([C])=[C]C(=O)O[C]C([C])(C([C]=[C])=O)[O] 420.214803364 CNP0179922 C23H32O7 83.0851:[C6H9+H]+H+;95.0187:[C5H4O2-H]+;95.0854:[C7H10]+H+;101.0589:[C5H6O2+2H]+H+;107.0485:[C7H8O-H]+;107.0851:[C8H11]+;108.052:[C7H8O]+;121.0361:[C7H7O2-2H]+;129.0182:[C5H5O4]+;141.0167:[C6H6O4-H]+;197.0792:[C10H12O4]+H+ UHFFFAOYSA FVZQJKUTRPVIRV 19.045041561800254 83.0851_18.6;95.0187_27.6;95.0854_43.3;101.0589_13.3;107.0485_40.0;107.0851_24.3;108.052_36.6;121.0361_16.3;129.0182_14.7;141.0167_13.3;197.0792_30.6 11 21 1927 1927_CNP0179922 0.004902092731257463 0.8125679905992749 InChI=1S/C23H32O7/c1-12(24)30-11-19(28)23(29)7-5-15-14-9-17(26)16-8-13(25)4-6-21(16,2)20(14)18(27)10-22(15,23)3/h8,14-15,17-18,20,26-27,29H,4-7,9-11H2,1-3H3 796.0;1392.0;1539.0;1592.0;1639.0;1156.0;796.0;696.0;1244.0;796.0;1244.0 2 83.0851:[C][C][C][C]([C])[C];91.0541:[C]1[C][C][C]=[C][C]1[C];95.0187:[C]([C]=[C][C]([C])[O])=O;95.0854:[C]1[C][C][C]=[C][C]1[C];101.0589:[C]([C])[C](C([C])=O)[O];107.0485:[C]1[C]C([C]=[C][C]1[C])=O;108.052:[C]1[C]C([C]=[C][C]1[C])=O;121.0361:[C]1[C]C([C]=C([C][O])[C]1)=O;129.0182:C([C])(=O)O[C]C([C][O])=O;141.0167:[C]([C])[C](C([C]O[C]=O)=O)[O];197.0792:[C]1[C][C][C]([C])C1(C([C]OC([C])=O)=O)[O] 420.214803364 CNP0173724 C23H32O7 83.0851:[C6H10]+H+;91.0541:[C7H8-H]+;95.0187:[C5H5O2-2H]+;95.0854:[C7H8+2H]+H+;101.0589:[C5H7O2+H]+H+;107.0485:[C7H8O-H]+;108.052:[C7H8O]+;121.0361:[C7H7O2-2H]+;129.0182:[C5H6O4-H]+;141.0167:[C6H7O4-2H]+;197.0792:[C10H14O4-H]+ UHFFFAOYSA UXZCDTDGPVVXFM 18.91564562858127 83.0851_18.6;91.0541_20.3;95.0187_27.6;95.0854_43.3;101.0589_13.3;107.0485_40.0;108.052_36.6;121.0361_16.3;129.0182_14.7;141.0167_13.3;197.0792_30.6 11 21 1927 1927_CNP0173724 0.0036354328559901664 0.8016733651087736 InChI=1S/C23H32O7/c1-5-6-22(7-8-23(14(4)29-23)21(28)30-22)11-18(25)16-10-15(9-13(2)3)19(26)17(12-24)20(16)27/h10,12-14,21,26-28H,5-9,11H2,1-4H3 1056.0;796.0;1784.0;1572.0;1256.0;708.0;2132.0;1772.0;796.0;1672.0;796.0 2 83.0851:[C]([C])[C][C][C][C];91.0541:[C]([C])([C])[C]c([c])[c];95.0187:[c]([c])c([c][C]=O)[O];95.0854:[C]([C])[C][C]([C][C])[C];101.0589:[C]1([C])C([C])([C][O])O1;107.0485:[C]([C])[C][C][C]C([c])=O;108.052:[C]([C])([C])[C][c]c([c])[O];135.0033:[c]1[c][c]c(c([C]=O)c1[O])[O];141.0167:c([C]=O)([c][O])c([c][C]=O)[O];149.0237:c1([C])[c][c]c(c([C]=O)c1[O])[O];197.0792:[C]1[C]C([C])([C][C]=O)O[C](C12[C]([C])O2)[O] 420.214803364 CNP0338688 C23H32O7 83.0851:[C6H11]+;91.0541:[C7H9-2H]+;95.0187:[C5H3O2]+;95.0854:[C7H13-2H]+;101.0589:[C5H8O2]+H+;107.0485:[C7H9O-2H]+;108.052:[C7H10O-2H]+;135.0033:[C7H4O3-H]+;141.0167:[C6H3O4+H]+H+;149.0237:[C8H6O3-H]+;197.0792:[C10H14O4-H]+ UHFFFAOYSA XFBLAZNKBSWPKG 18.66203131271037 83.0851_18.6;91.0541_20.3;95.0187_27.6;95.0854_43.3;101.0589_13.3;107.0485_40.0;108.052_36.6;135.0033_13.7;141.0167_13.3;149.0237_16.0;197.0792_30.6 11 21 1927 1927_CNP0338688 0.002855995473503953 0.7857217081924711 InChI=1S/C26H30NO4/c1-16-4-3-5-18-15-27-22-10-9-20(21(12-16)26(18)22)24(30)14-19(28)8-6-17-7-11-23(29)25(13-17)31-2/h7,9-11,13,15-16,20-21,29H,3-6,8,12,14H2,1-2H3/q-1 796.0;1244.0;1244.0;1920.0;896.0;808.0;1921.0;908.0;808.0;1921.0;1244.0 2 83.0851:[C]([C][C])[C]([C])[C];95.0187:C([C])([C]C([C])=O)=O;95.0854:[C]([C])[C]([C])[C][C][c];101.0589:[C]([C])C([C][C]=O)=O;107.0485:[c]1[c]c([C])[c][c]c1[O];107.0851:[C]([C][C]c([c])[c])[C][C];108.052:[c]1[c]c([C])[c][c]c1[O];121.0361:[c]1[c]c([C])[c]c(c1[O])[O];135.1191:[C]([C])c([c])[c][C][C][C]([C])[C];141.0167:[C]1=[C][C]([C]c2[c][c][n-]c12)[C]=O;197.0792:[C]([C])c1[c][n-]c2[C]=[C][C]([C]([C])c12)C([C])=O 420.2180320199099 CNP0379563 C26H30NO4- 83.0851:[C6H12-H]+;95.0187:[C5H5O2-2H]+;95.0854:[C7H11]+;101.0589:[C5H6O2+2H]+H+;107.0485:[C7H5O+H]+H+;107.0851:[C8H11]+;108.052:[C7H5O+2H]+H+;121.0361:[C7H6O2-H]+;135.1191:[C10H14]+H+;141.0167:[C9H5NO-2H]+;197.0792:[C13H13NO-2H]+ UHFFFAOYSA SVPWYVLLGWWAJF 18.29069513788153 83.0851_18.6;95.0187_27.6;95.0854_43.3;101.0589_13.3;107.0485_40.0;107.0851_24.3;108.052_36.6;121.0361_16.3;135.1191_21.0;141.0167_13.3;197.0792_30.6 11 21 1927 1927_CNP0379563 0.0026717952614703335 0.7783255781242372 InChI=1S/C23H32O7/c1-14(25)16(26)6-4-5-7-20(27)30-18-11-19-23(13-28-23)22(18,3)21(2)9-8-15(12-24)10-17(21)29-19/h4-7,10,14,16-19,24-26H,8-9,11-13H2,1-3H3 796.0;1392.0;1256.0;808.0;1156.0;348.0;908.0;1168.0;808.0;1244.0 2 83.0851:[C]([C])[C]([C])[C][C];91.0541:[C]1[C][C]=[C][C][C]1[C];95.0187:[C]([C]=[C])=[C]C(=O)[O];95.0854:[C]1[C][C]=[C][C][C]1[C];101.0589:[C](=[C])[C]([C]([C])[O])[O];107.0485:[C]([C]=[C][C]([C][C])[O])=[C];107.0851:[C]1[C]C(=[C][C][C]1[C])[C];108.052:[C]([C]=[C][C]([C][C])[O])=[C];121.0361:[C]([C]=[C])=[C]C(=O)O[C][C];197.0792:[C]([C]=[C][C]([C]([C])[O])[O])=[C]C(=O)O[C][C] 420.2148033639999 CNP0105266 C23H32O7 83.0851:[C6H10]+H+;91.0541:[C7H9-2H]+;95.0187:[C5H4O2-H]+;95.0854:[C7H9+H]+H+;101.0589:[C5H9O2]+;107.0485:[C7H9O-2H]+;107.0851:[C8H9+H]+H+;108.052:[C7H9O-H]+;121.0361:[C7H7O2-2H]+;197.0792:[C10H14O4-H]+ UHFFFAOYSA VOMLNLQETZSQIE 18.11852176037693 83.0851_18.6;91.0541_20.3;95.0187_27.6;95.0854_43.3;101.0589_13.3;107.0485_40.0;107.0851_24.3;108.052_36.6;121.0361_16.3;197.0792_30.6 10 21 1927 1927_CNP0105266 0.0036154141924023262 0.777320580682131 InChI=1S/C23H32O7/c1-14-8-9-22(12-24)18(10-14)29-19-11-17(21(22,3)23(19)13-28-23)30-20(27)7-5-4-6-16(26)15(2)25/h4-7,10,15-19,24-26H,8-9,11-13H2,1-3H3 796.0;1504.0;1256.0;808.0;1156.0;348.0;908.0;1168.0;808.0;1244.0 2 83.0851:[C][C]C([C])=[C][C];91.0541:[C]1[C]C([C])=[C][C][C]1;95.0187:[C]([C]=[C])=[C]C(=O)[O];95.0854:[C]1[C]C([C])=[C][C][C]1;101.0589:[C](=[C])[C]([C]([C])[O])[O];107.0485:[C]([C]=[C][C]([C][C])[O])=[C];107.0851:[C]1[C]C([C])=[C][C][C]1[C];108.052:[C]([C]=[C][C]([C][C])[O])=[C];121.0361:[C]([C]=[C])=[C]C(=O)O[C][C];197.0792:[C]([C]=[C][C]([C]([C])[O])[O])=[C]C(=O)O[C][C] 420.2148033639999 CNP0199037 C23H32O7 83.0851:[C6H9+H]+H+;91.0541:[C7H9-2H]+;95.0187:[C5H4O2-H]+;95.0854:[C7H9+H]+H+;101.0589:[C5H9O2]+;107.0485:[C7H9O-2H]+;107.0851:[C8H9+H]+H+;108.052:[C7H9O-H]+;121.0361:[C7H7O2-2H]+;197.0792:[C10H14O4-H]+ UHFFFAOYSA QFKRKMXPKBHGGO 18.095126579059865 83.0851_18.6;91.0541_20.3;95.0187_27.6;95.0854_43.3;101.0589_13.3;107.0485_40.0;107.0851_24.3;108.052_36.6;121.0361_16.3;197.0792_30.6 10 21 1927 1927_CNP0199037 0.003675935341588137 0.7673464538793667 InChI=1S/C23H32O7/c1-6-15-13(3)28-10-18(16(15)7-8-24)23(26)30-20-9-17-19(22(25)27-5)11-29-14(4)21(17)12(20)2/h6,10-17,20-21,24H,1,7-9H2,2-5H3 708.0;1156.0;1156.0;1056.0;1144.0;1244.0;1068.0;1144.0;1156.0;1268.0 2 83.0851:[C](=[C])[C]([C][C])[C];95.0187:[C]([C])O[C]=[C][C]=O;95.0854:[C](=[C])[C]([C][C])[C][C];101.0589:[C]([C])[C]([C])O[C]=O;107.0485:[C](=[C])[C][C]([C])O[C]=[C];107.0851:[C](=[C])[C]([C][C])[C][C][C];108.052:[C](=[C])[C][C]([C])O[C]=[C];121.0361:[C]1([C])[C][C]C(=[C]O1)[C]=O;141.0167:[C]([C][C]C(=[C][O])C(=O)[O])[O];197.0792:[C](=[C])[C]1[C]O[C]=C([C]1[C][C][O])C(=O)[O] 420.214803364 CNP0346018 C23H32O7 83.0851:[C6H9+H]+H+;95.0187:[C5H4O2-H]+;95.0854:[C7H11]+;101.0589:[C5H7O2+H]+H+;107.0485:[C7H9O-2H]+;107.0851:[C8H11]+;108.052:[C7H9O-H]+;121.0361:[C7H6O2-H]+;141.0167:[C6H7O4-2H]+;197.0792:[C10H12O4]+H+ UHFFFAOYSA HQISYZXIQKIVLQ 17.862940410962747 83.0851_18.6;95.0187_27.6;95.0854_43.3;101.0589_13.3;107.0485_40.0;107.0851_24.3;108.052_36.6;121.0361_16.3;141.0167_13.3;197.0792_30.6 10 21 1927 1927_CNP0346018 0.0034861493731212748 0.764384974883392 InChI=1S/C23H32O7/c1-12-6-7-15(28-14(3)24)20(4)13(2)8-9-22(11-27-22)17(20)18(25)23-16(10-12)29-19(26)21(23,5)30-23/h10,13,15-18,25H,6-9,11H2,1-5H3 696.0;1156.0;1516.0;1492.0;696.0;1504.0;1144.0;1244.0;796.0;1244.0 2 83.0851:[C]([C]C([C])=[C])[C];95.0187:C1([C])([C]=O)[C]([C])O1;95.0854:[C][C][C]([C])[C]([C])[C];101.0589:[C]([C])[C]OC([C])=O;107.0851:[C]1[C][C]([C])[C]([C])[C][C]1;129.0182:[C]12C(=O)O[C]C1([C][O])O2;135.0033:[C]=[C][C]1[C]2C([C])(C(=O)O1)O2;141.0167:C12([C])C(=O)O[C]C1([C][O])O2;149.0237:[C]([C])=[C][C]1[C]2C([C])(C(=O)O1)O2;197.0792:C([C])([C])=[C][C]1C2([C][O])C([C])(C(=O)O1)O2 420.214803364 CNP0429042 C23H32O7 83.0851:[C6H9+H]+H+;95.0187:[C5H4O2-H]+;95.0854:[C7H12-H]+;101.0589:[C5H8O2]+H+;107.0851:[C8H12-H]+;129.0182:[C5H3O4+H]+H+;135.0033:[C7H5O3-2H]+;141.0167:[C6H6O4-H]+;149.0237:[C8H7O3-2H]+;197.0792:[C10H12O4]+H+ UHFFFAOYSA GEDOQTRXXQFVNN 17.794000595621224 83.0851_18.6;95.0187_27.6;95.0854_43.3;101.0589_13.3;107.0851_24.3;129.0182_14.7;135.0033_13.7;141.0167_13.3;149.0237_16.0;197.0792_30.6 10 21 1927 1927_CNP0429042 0.0046027494877483414 0.7497087365968761 InChI=1S/C23H32O7/c1-13-16-9-17-21(3,18(28-14(2)25)10-19-22(17,4)29-19)8-6-7-15(12-24)11-23(16,27-5)30-20(13)26/h11,17-19,24H,6-10,12H2,1-5H3 696.0;1256.0;1056.0;1492.0;1156.0;1868.0;1592.0;1320.0;1592.0;1144.0 2 83.0851:[C]([C][C])C(=[C])[C];95.0187:C1([C])=[C][C]OC1=O;95.0854:[C][C][C][C]([C])[C][C];101.0589:[C]([C][C]1[C]([C])O1)[O];107.0485:[C]([C])=C([C])[C]([C])O[C];108.052:[C]([C])([C])[C]C1([C])[C]O1;121.0361:C1([C])=C([C])[C]([C])OC1=O;141.0167:[C](=[C][C](O[C])O[C]=O)[C][O];149.0237:C1([C])=[C]C([C]=[C])(O[C])OC1=O;197.0792:C1([C])=[C]C([C]=C([C])[C][O])(O[C])OC1=O 420.2148033639999 CNP0177588 C23H32O7 83.0851:[C6H8+2H]+H+;95.0187:[C5H2O2]+H+;95.0854:[C7H12-H]+;101.0589:[C5H7O2+H]+H+;107.0485:[C7H9O-2H]+;108.052:[C7H10O-2H]+;121.0361:[C7H5O2]+;141.0167:[C6H7O4-2H]+;149.0237:[C8H6O3-H]+;197.0792:[C10H12O4]+H+ UHFFFAOYSA GFMCNQBYZBGGKW 17.452354695462628 83.0851_18.6;95.0187_27.6;95.0854_43.3;101.0589_13.3;107.0485_40.0;108.052_36.6;121.0361_16.3;141.0167_13.3;149.0237_16.0;197.0792_30.6 10 21 1927 1927_CNP0177588 0.003635788133809223 0.7487243711050907 InChI=1S/C24H28N4O3/c29-22(27-15-5-4-10-21(27)19-9-6-14-25-17-19)12-11-20-23(30)28(24(31)26-20)16-13-18-7-2-1-3-8-18/h1-3,6-9,14,17,20-21H,4-5,10-13,15-16H2,(H,26,31) 908.0;1934.0;348.0;1115.0;1729.0;405.0;1877.0;2034.0;1936.0;1772.0 2 83.0851:[C]([C][C][C][c])[C];91.0541:[c]1[c][c][c]c([c]1)[C];95.0187:[C]([C][C][C]=O)[C]=O;95.0854:[c]([c])c([c][c])[C][C];107.0851:[c]1[c][c][c]c([c]1)[C][C];108.052:[c]([c])[c][C][C][N][C]=O;121.0361:[c]([c])[c][C][C][N]C(=[N])[O];135.1191:[C]([C][C][C]c([c][c][c])[c])[C];149.0237:[C]([C][c][c])N1C([C]N=C1[O])=O;197.0792:[c]1[c][c][c]c([c]1)[C][C]N2C([C]([C])N=[C]2)=O 420.216140756 CNP0407134 C24H28N4O3 83.0851:[C6H9+H]+H+;91.0541:[C7H7]+;95.0187:[C5H5O2-2H]+;95.0854:[C7H8+2H]+H+;107.0851:[C8H9+H]+H+;108.052:[C6H6NO]+;121.0361:[C6H7N2O-2H]+;135.1191:[C10H13+H]+H+;149.0237:[C7H7N2O2-2H]+;197.0792:[C12H11N2O-2H]+ UHFFFAOYSA UFPSAPHFKJSCOY 17.429439802152736 83.0851_18.6;91.0541_20.3;95.0187_27.6;95.0854_43.3;107.0851_24.3;108.052_36.6;121.0361_16.3;135.1191_21.0;149.0237_16.0;197.0792_30.6 10 21 1927 1927_CNP0407134 0.0025986813444485394 0.7337263371463028 InChI=1S/C23H32O7/c1-14(2)11-21(25)28-13-23-19(30-23)10-9-17(22(26)27-6)7-8-18(15(3)4)12-20(23)29-16(5)24/h7,11,18-20H,3,8-10,12-13H2,1-2,4-6H3 696.0;1044.0;1244.0;1256.0;960.0;460.0;1044.0;1639.0;1044.0;1256.0 2 83.0851:C(=[C])([C])[C]([C])[C];91.0541:[C]([C]=[C])[C]C(=[C])[C];95.0187:[C][C]C(=[C])C(=O)[O];95.0854:[C]([C])[C]([C])C(=[C])[C];101.0589:C([C])([C])=[C]C(=O)[O];107.0851:[C]([C]=[C][C])[C]C(=[C])[C];108.052:[C][C]=C([C][C])[C]O[C];135.1191:[C]([C]=[C][C][C])[C]([C])C(=[C])[C];141.0167:C([C])(=O)O[C]C1([C][O])[C]O1;197.0792:[C]([C]=[C]C(=O)O[C])[C][C][C]OC([C])=O 420.2148033639999 CNP0235777 C23H32O7 83.0851:[C6H10]+H+;91.0541:[C7H9-2H]+;95.0187:[C5H5O2-2H]+;95.0854:[C7H11]+;101.0589:[C5H7O2+H]+H+;107.0851:[C8H11]+;108.052:[C7H10O-2H]+;135.1191:[C10H15]+;141.0167:[C6H7O4-2H]+;197.0792:[C10H13O4]+ UHFFFAOYSA JDFOIRQWQURYKC 17.080302869893526 83.0851_18.6;91.0541_20.3;95.0187_27.6;95.0854_43.3;101.0589_13.3;107.0851_24.3;108.052_36.6;135.1191_21.0;141.0167_13.3;197.0792_30.6 10 21 1927 1927_CNP0235777 0.004261868723665305 0.722966720565235 InChI=1S/C23H32O7/c1-13(21(27)28-5)16-10-18-22(3,8-6-7-15(12-24)9-17(16)26)19(29-14(2)25)11-20-23(18,4)30-20/h9,18-20,24H,6-8,10-12H2,1-5H3 696.0;1256.0;1056.0;1492.0;1156.0;1156.0;1056.0;1244.0;1144.0 2 83.0851:[C]([C][C])C(=[C])[C];95.0187:C([C])(=[C][C]=O)[C]=O;95.0854:[C][C][C][C]([C])[C][C];101.0589:[C]([C][C]1[C]([C])O1)[O];107.0485:[C]([C][C])C(=[C][C]=O)[C];108.052:[C]([C][C])C(=[C][C]=O)[C];121.0361:[C]([C])=[C]C([C]=[C][C][O])=O;149.0237:C([C])(=[C]C([C]=[C])=O)C(=O)O[C];197.0792:C([C])(=[C]C([C]=C([C])[C][O])=O)C(=O)O[C] 420.214803364 CNP0149968 C23H32O7 83.0851:[C6H8+2H]+H+;95.0187:[C5H2O2]+H+;95.0854:[C7H12-H]+;101.0589:[C5H7O2+H]+H+;107.0485:[C7H8O-H]+;108.052:[C7H8O]+;121.0361:[C7H7O2-2H]+;149.0237:[C8H6O3-H]+;197.0792:[C10H12O4]+H+ UHFFFAOYSA XSRAROHRJBJJSE 16.82983140571884 83.0851_18.6;95.0187_27.6;95.0854_43.3;101.0589_13.3;107.0485_40.0;108.052_36.6;121.0361_16.3;149.0237_16.0;197.0792_30.6 9 21 1927 1927_CNP0149968 0.0037489584447416425 0.7001735405609373 InChI=1S/C23H32O7/c1-15-6-10-22-11-8-18(23(22,28)12-7-15)21(3,30-20(22)27)9-4-5-16(2)19(26)29-14-17(25)13-24/h4-6,9,17-18,24-25,28H,7-8,10-14H2,1-3H3 696.0;1056.0;1256.0;1172.0;1156.0;896.0;1256.0;1492.0;1156.0;1160.0 2 83.0851:[C][C]=C([C])[C][C];91.0541:[C]([C]=[C][C][C])=[C][C];95.0187:[C]([C])=C([C])C(=O)[O];95.0854:[C]([C]=[C][C][C])=[C][C];101.0589:C([C])(=[C])C(=O)O[C];107.0485:[C]([C]=[C][C]([C])[O])=[C][C];107.0851:[C]([C]=C([C])[C][C])[C][C];108.052:[C]([C]=[C][C]([C])[O])=[C][C];129.0182:[C]([C][O])([C]OC([C])=O)[O];197.0792:[C]([C]=[C][C][C])=[C]C(=O)O[C][C]([C][O])[O] 420.214803364 CNP0351041 C23H32O7 83.0851:[C6H10]+H+;91.0541:[C7H9-2H]+;95.0187:[C5H5O2-2H]+;95.0854:[C7H9+H]+H+;101.0589:[C5H6O2+2H]+H+;107.0485:[C7H9O-2H]+;107.0851:[C8H12-H]+;108.052:[C7H9O-H]+;129.0182:[C5H7O4-2H]+;197.0792:[C10H13O4]+ UHFFFAOYSA PLTCVTIGYXRXBT 16.299232464217603 83.0851_18.6;91.0541_20.3;95.0187_27.6;95.0854_43.3;101.0589_13.3;107.0485_40.0;107.0851_24.3;108.052_36.6;129.0182_14.7;197.0792_30.6 10 21 1927 1927_CNP0351041 0.003594393814379166 0.6852258314975946 InChI=1S/C23H32O7/c1-21(2)11-8-12-22(3)19(21)16(13-15-14-29-20(25)23(15,22)26)30-17(24)9-6-7-10-18(27-4)28-5/h6-7,9-10,13,16,18-19,26H,8,11-12,14H2,1-5H3 960.0;796.0;808.0;1856.0;348.0;1244.0;1408.0;1256.0;1056.0 2 83.0851:[C]([C][C])[C]([C])[C];95.0187:[C]([C]=[C]C(=O)[O])=[C];95.0854:[C]([C][C])C([C])([C])[C];101.0589:[C](=[C])[C](O[C])O[C];107.0851:[C]1[C][C][C]([C])[C][C]1[C];121.0361:[C]([C]=[C]C(=O)O[C][C])=[C];135.1191:[C]1[C][C][C]([C])[C]([C])C1([C])[C];141.0167:C1(=[C][C][O])[C]OC([C]1[O])=O;197.0792:[C]([C]=[C]C(=O)O[C][C])=[C][C](O[C])O[C] 420.214803364 CNP0159611 C23H32O7 83.0851:[C6H12-H]+;95.0187:[C5H4O2-H]+;95.0854:[C7H13-2H]+;101.0589:[C5H9O2]+;107.0851:[C8H13-2H]+;121.0361:[C7H6O2-H]+;135.1191:[C10H17-2H]+;141.0167:[C6H5O4]+;197.0792:[C10H13O4]+ UHFFFAOYSA IHLICQZFMFYTOA 15.951267037481072 83.0851_18.6;95.0187_27.6;95.0854_43.3;101.0589_13.3;107.0851_24.3;121.0361_16.3;135.1191_21.0;141.0167_13.3;197.0792_30.6 9 21 1927 1927_CNP0159611 0.003717404508408591 0.6609334741214051 InChI=1S/C21H32N4O3S/c1-24-16(4-5-19(26)22-14-17-3-2-12-29-17)13-23-21(27)20-18(24)6-9-25(20)15-7-10-28-11-8-15/h2-3,12,15-16,18,20H,4-11,13-14H2,1H3,(H,22,26)(H,23,27) 710.0;1494.0;1533.0;808.0;348.0;808.0 2 108.052:[c]([c][c])[c][C]N=[C][O];129.0182:[C]([C])C(=N[C][c]s)[O];135.0033:[c]1[c][c]sc1[C]N=[C][C];141.0167:[c]1[c][c]sc1[C]N=[C][O];149.0237:[c]1[c][c]sc1[C]N=[C][C][C];197.0792:[c]1[c][c]sc1[C]N=C([C][C][C][C])[O] 420.2195118839999 CNP0025696 C21H32N4O3S 108.052:[C6H6NO]+;129.0182:[C5H7NOS]+;135.0033:[C7H6NS-H]+;141.0167:[C6H6NOS]+H+;149.0237:[C8H8NS-H]+;197.0792:[C10H13NOS+H]+H+ UHFFFAOYSA QSCAAXFIKQHQQA 15.385768975870295 108.052_36.6;129.0182_14.7;135.0033_13.7;141.0167_13.3;149.0237_16.0;197.0792_30.6 6 21 1927 1927_CNP0025696 0.0024658489332951886 0.6596925924205512 InChI=1S/C23H32O7/c1-11(10-30-12(2)24)13-16(25)14-15(18(27)17(13)26)23(5)9-7-8-22(3,4)21(23)19(28)20(14)29-6/h11,19-21,26,28H,7-10H2,1-6H3 796.0;1592.0;1244.0;348.0;1244.0;1756.0;1256.0;1156.0;1044.0 2 83.0851:[C]([C][C])[C]([C])[C];95.0187:[C]([C])[C]=C([C]=O)[O];101.0589:[C]([C])[C]OC([C])=O;107.0851:[C]1[C][C][C]([C])[C][C]1[C];108.052:[C][C][C][C]([C])[C][C]=O;121.0361:[C]([C])([C]OC([C])=O)[C]=[C];135.1191:[C]1[C][C][C]([C])[C]([C])C1([C])[C];149.0237:[C]([C])C=1C([C]=[C]C(C1[O])=O)=O;197.0792:[C]([C])([C]OC([C])=O)[C]=C(C([C]=[C])=O)[O] 420.214803364 CNP0138305 C23H32O7 83.0851:[C6H12-H]+;95.0187:[C5H5O2-2H]+;101.0589:[C5H9O2]+;107.0851:[C8H13-2H]+;108.052:[C7H9O-H]+;121.0361:[C7H7O2-2H]+;135.1191:[C10H16-H]+;149.0237:[C8H5O3]+;197.0792:[C10H10O4+2H]+H+ UHFFFAOYSA BFNZTROYCRMMRA 15.356882681071712 83.0851_18.6;95.0187_27.6;101.0589_13.3;107.0851_24.3;108.052_36.6;121.0361_16.3;135.1191_21.0;149.0237_16.0;197.0792_30.6 9 21 1927 1927_CNP0138305 0.00337604777399636 0.6504389171723786 InChI=1S/C24H28N4O3/c1-27-21(13-20(26-27)18-6-3-4-7-22(18)30-2)19-15-28-10-9-16(19)12-17(28)14-25-24(29)23-8-5-11-31-23/h3-8,11,13,16-17,19H,9-10,12,14-15H2,1-2H3,(H,25,29) 1158.0;305.0;348.0;348.0;2649.0;1581.0 2 95.0187:[c]1[c][c]oc1[C]=O;107.0485:[c]1[c][c][c]c([c]1)O[C];108.052:[c]1[c][c][c]c([c]1)O[C];121.0361:[c](-[c]c([c])O[C])nn[C];129.0182:[c]1[c][c]c(-c([c])[n])c([c]1)[O];197.0792:[c]1[c][c]c(-c2[c]c([C][C])nn2)c([c]1)O[C] 420.216140756 CNP0090663 C24H28N4O3 95.0187:[C5H3O2]+;107.0485:[C7H7O]+;108.052:[C7H7O]+H+;121.0361:[C6H7N2O-2H]+;129.0182:[C8H5NO-2H]+;197.0792:[C12H11N2O-2H]+ UHFFFAOYSA IMBDWOVZILGLCO 15.141467794217364 95.0187_27.6;107.0485_40.0;108.052_36.6;121.0361_16.3;129.0182_14.7;197.0792_30.6 6 21 1927 1927_CNP0090663 0.002441319712773227 0.6383883611635617 InChI=1S/C24H28N4O3/c1-27-22(13-21(26-27)16-5-7-19(30-2)8-6-16)20-15-28-10-9-17(20)12-18(28)14-25-24(29)23-4-3-11-31-23/h3-8,11,13,17-18,20H,9-10,12,14-15H2,1-2H3,(H,25,29) 1158.0;2549.0;305.0;348.0;348.0;1581.0 2 91.0541:[c][c]c([c][c])-[c][c];95.0187:[c]1[c][c]oc1[C]=O;107.0485:[c]1[c][c][c][c]c1O[C];108.052:[c]1[c][c][c][c]c1O[C];129.0182:[c]1[c]c([c][c]c1[O])-c([c])[n];197.0792:[c]1[c]c([c][c]c1O[C])-c2[c]c([C][C])nn2 420.216140756 CNP0011000 C24H28N4O3 91.0541:[C7H5+H]+H+;95.0187:[C5H3O2]+;107.0485:[C7H7O]+;108.052:[C7H7O]+H+;129.0182:[C8H5NO-2H]+;197.0792:[C12H11N2O-2H]+ UHFFFAOYSA QEZFTJZPTYKCRY 14.860944749097117 91.0541_20.3;95.0187_27.6;107.0485_40.0;108.052_36.6;129.0182_14.7;197.0792_30.6 6 21 1927 1927_CNP0011000 0.0024223427321410224 0.6383351335875578 InChI=1S/C24H28N4O3/c1-13(2)25-24(31)27-20-10-11-28-21(20)22(29)26-19-9-8-16(12-18(19)23(28)30)17-7-5-6-14(3)15(17)4/h5-9,12-13,20-21H,10-11H2,1-4H3,(H,26,29)(H2,25,27,31) 958.0;696.0;1324.0;448.0;2020.0;2020.0;2120.0;1877.0 2 91.0541:[c]1[c][c][c]c([C])[c]1;95.0854:[c]([c][c])c([C])[c][C];107.0851:[c]1[c][c][c]c([C])c1[C];108.052:[c]([c])c([c][c])N=[C][O];129.0182:[c]1[c]c([c][c]c1N=[C][O])-[c];141.0167:[c]1[c]c([c][c]c1N=[C][O])-[c][c];149.0237:c1([c])c([c])N=C([C][N]C1=O)[O];197.0792:[C]1[C][C]([C](C(=[N])[O])N1[C]=O)[N]C(=[N])[O] 420.216140756 CNP0023587 C24H28N4O3 91.0541:[C7H6]+H+;95.0854:[C7H9+H]+H+;107.0851:[C8H9+H]+H+;108.052:[C6H4NO+H]+H+;129.0182:[C8H4NO-H]+;141.0167:[C9H5NO-2H]+;149.0237:[C7H4N2O2]+H+;197.0792:[C7H9N4O3]+ UHFFFAOYSA UXTIGGANDZRUOE 14.8597056725189 91.0541_20.3;95.0854_43.3;107.0851_24.3;108.052_36.6;129.0182_14.7;141.0167_13.3;149.0237_16.0;197.0792_30.6 8 21 1927 1927_CNP0023587 0.002421854947004808 0.6346567157316989 InChI=1S/C24H28N4O3/c1-15-9-16(10-17-12-18(15)17)11-22(30)26-21-6-4-5-20-25-19(13-28(20)21)23(31)27-24(14-29)7-2-3-8-24/h4-6,9,13,17-18,29H,1-3,7-8,10-12,14H2,(H,26,30)(H,27,31) 2021.0;765.0;960.0;1838.0;1060.0;1409.0;448.0;896.0;1530.0 2 83.0851:[C]1[C][C][C]([C]1)[C];91.0541:[C]1[C]=[C][C][C]2[C][C]12;95.0187:c1([c]n[c]n1)[C][O];95.0854:C(=[C])([C])[C]1[C][C]1[C];107.0485:[C](=[C])[C]=C([C])[C][C][O];107.0851:C1(=[C])[C]=[C][C][C]2[C][C]12;108.052:[C]1[C][C][C]([C]1)N=[C][O];121.0361:c1([c]nc([c])n1)C(=[N])[O];197.0792:[c]1[c][c]c(N=C([C][C]=[C][C]=[C])[O])n([c])[c]1 420.216140756 CNP0308479 C24H28N4O3 83.0851:[C6H9+H]+H+;91.0541:[C7H7]+;95.0187:[C4H2N2O]+H+;95.0854:[C7H9+H]+H+;107.0485:[C7H8O-H]+;107.0851:[C8H9+H]+H+;108.052:[C6H8NO-2H]+;121.0361:[C5H3N3O]+;197.0792:[C12H10N2O-H]+ UHFFFAOYSA NNTAXDWZHNBTML 14.774076347415956 83.0851_18.6;91.0541_20.3;95.0187_27.6;95.0854_43.3;107.0485_40.0;107.0851_24.3;108.052_36.6;121.0361_16.3;197.0792_30.6 9 21 1927 1927_CNP0308479 0.0024351522967210027 0.6238535038294112 InChI=1S/C24H28N4O3/c29-21(16-24(10-2-1-3-11-24)27-12-4-5-13-27)25-17-8-9-19-18(15-17)23(31)28-14-6-7-20(28)22(30)26-19/h4-5,8-9,12-13,15,20H,1-3,6-7,10-11,14,16H2,(H,25,29)(H,26,30) 653.0;665.0;753.0;1321.0;1113.0;1731.0;1877.0 2 83.0851:[C]1[C][C][C][C][C]1;95.0854:[C]1[C][C][C][C]([C]1)[C];108.052:[C]1[C][C]N([C]1[C])[C]=O;121.0361:[C]1[C][C]N([C]1[C]=[N])[C]=O;129.0182:[c]1[c]c([c]c(c1[N])[C]=O)[N];149.0237:c1([c])c([c])N=C([C][N]C1=O)[O];197.0792:[C]1[C][C]N2[C]1[C]=Nc3[c][c][c][c]c3C2=O 420.216140756 CNP0358578 C24H28N4O3 83.0851:[C6H10]+H+;95.0854:[C7H12-H]+;108.052:[C6H5NO]+H+;121.0361:[C6H6N2O-H]+;129.0182:[C7H3N2O-2H]+;149.0237:[C7H4N2O2]+H+;197.0792:[C12H9N2O]+ UHFFFAOYSA RGTGKTUIWRBHJD 14.522590034444857 83.0851_18.6;95.0854_43.3;108.052_36.6;121.0361_16.3;129.0182_14.7;149.0237_16.0;197.0792_30.6 7 21 1927 1927_CNP0358578 0.002402926456519061 0.6176578460924064 InChI=1S/C23H32O7/c1-13(2)21(25)28-11-16-7-6-8-17(12-29-22(26)14(3)4)19(24)10-18-15(5)23(27)30-20(18)9-16/h8-9,13-14,18-20,24H,5-7,10-12H2,1-4H3 1156.0;1520.0;796.0;348.0;1680.0;1639.0;1044.0;1256.0 2 83.0851:[C]([C][C])C(=[C])[C];95.0187:C1(=[C])[C][C]OC1=O;101.0589:[C]([C])([C])C(=O)O[C];107.0485:C(=[C])([C]([C])[C][C])[C]=O;108.052:[C]([C])([C])[C]O[C][C]=[C];121.0361:C1(=[C])[C][C]([C]=[C])OC1=O;149.0237:C1(=[C])[C][C]([C]=[C][C][O])OC1=O;197.0792:C1(=[C])[C]([C][C](C(=[C])[C][O])[O])[C]OC1=O 420.214803364 CNP0280863 C23H32O7 83.0851:[C6H8+2H]+H+;95.0187:[C5H4O2-H]+;101.0589:[C5H9O2]+;107.0485:[C7H7O]+;108.052:[C7H10O-2H]+;121.0361:[C7H5O2]+;149.0237:[C8H7O3-2H]+;197.0792:[C10H11O4+H]+H+ UHFFFAOYSA MJJQKBCJQVWLDX 14.378362268220975 83.0851_18.6;95.0187_27.6;101.0589_13.3;107.0485_40.0;108.052_36.6;121.0361_16.3;149.0237_16.0;197.0792_30.6 8 21 1927 1927_CNP0280863 0.004769226620183035 0.6168937750315939 InChI=1S/C24H28N4O3/c1-28-13-11-18-23(17-6-4-5-7-19(17)26-24(18)28)27-22(29)15-25-12-10-16-8-9-20(30-2)21(14-16)31-3/h4-9,14,25H,10-13,15H2,1-3H3,(H,26,27,29) 958.0;1730.0;1784.0;1324.0;808.0;908.0;808.0;1773.0 2 91.0541:[c]1[c][c]c([c][c]1)[c];95.0187:c([c])(c([c])O[C])[O];101.0589:c([c])([c]O[C])O[C];107.0485:[c]1[c][c][c]c([c]1)O[C];108.052:[c]1[c][c][c]c([c]1)O[C];121.0361:[c]1[c][c][c]c(c1[O])O[C];129.0182:[c]1[c][c]c([c][c]1)[c]N=[C][O];197.0792:[c]1[c][c]c2c([c]1)n[c]c([C][C])c2N=[C][O] 420.216140756 CNP0347008 C24H28N4O3 91.0541:[C7H4+2H]+H+;95.0187:[C5H5O2-2H]+;101.0589:[C5H7O2+H]+H+;107.0485:[C7H5O+H]+H+;108.052:[C7H5O+2H]+H+;121.0361:[C7H6O2-H]+;129.0182:[C8H5NO-2H]+;197.0792:[C12H9N2O]+ UHFFFAOYSA GSXIMDBYUXTGNM 14.360575575182867 91.0541_20.3;95.0187_27.6;101.0589_13.3;107.0485_40.0;108.052_36.6;121.0361_16.3;129.0182_14.7;197.0792_30.6 8 21 1927 1927_CNP0347008 0.0023855509481975853 0.6165705449047024 InChI=1S/C23H32O7/c1-11-13-6-7-14-22(10-13,17(11)28-12(2)24)19(26)29-15-8-9-21(3,4)16-18(25)30-20(27-5)23(14,15)16/h13-18,20,25H,1,6-10H2,2-5H3 1256.0;1392.0;1392.0;1404.0;1504.0;1392.0;1404.0;1404.0;1504.0 2 83.0851:[C]([C])C([C])([C])[C];95.0854:[C]([C][C]([C])[C]=[C])[C];101.0589:[C]([C][C]([C])[C])([O])[O];107.0485:[C]1[C][C][C][C]([C]1)[C]=O;107.0851:[C]1[C][C]([C][C][C]1)[C]=[C];108.052:[C]1[C][C][C][C]([C]1)[C]=O;129.0182:C([C])(=O)O[C][C]C(=O)[O];141.0167:C([C])(=O)O[C][C]([C])C(=O)[O];197.0792:[C]1[C][C]([C]2[C]([C]([O])O[C]2O[C])[C]1[C])[O] 420.2148033639999 CNP0254872 C23H32O7 83.0851:[C6H11]+;95.0854:[C7H10]+H+;101.0589:[C5H9O2]+;107.0485:[C7H8O-H]+;107.0851:[C8H10]+H+;108.052:[C7H8O]+;129.0182:[C5H4O4]+H+;141.0167:[C6H6O4-H]+;197.0792:[C10H15O4-2H]+ UHFFFAOYSA SIPOVHWTQPMHLV 14.353051150633172 83.0851_18.6;95.0854_43.3;101.0589_13.3;107.0485_40.0;107.0851_24.3;108.052_36.6;129.0182_14.7;141.0167_13.3;197.0792_30.6 9 21 1927 1927_CNP0254872 0.003375045347713802 0.6159223950230501 InChI=1S/C23H32O7/c1-5-29-23-12-16-14(13(2)15(23)11-18(24)30-23)7-8-17-21(3,20(27)28-4)9-6-10-22(16,17)19(25)26/h11,13-14,16-17H,5-10,12H2,1-4H3,(H,25,26) 796.0;1392.0;1056.0;1392.0;696.0;1504.0;1404.0;1256.0 2 83.0851:[C][C][C]([C][C])[C];95.0187:[C]1=[C]C(=O)O[C]1[C];95.0854:[C][C][C][C]([C])[C]=[C];101.0589:[C]([C])([C])C(=O)O[C];107.0485:[C]([C])([C][C])[C]=[C][C]=O;108.052:[C]([C])([C][C])[C]=[C][C]=O;121.0361:[C]([C])C1=[C]C(=O)O[C]1[C];197.0792:[C]1[C][C][C]([C]C1([C])C(=O)O[C])C(=O)[O] 420.2148033639999 CNP0420359 C23H32O7 83.0851:[C6H10]+H+;95.0187:[C5H3O2]+;95.0854:[C7H10]+H+;101.0589:[C5H8O2]+H+;107.0485:[C7H8O-H]+;108.052:[C7H8O]+;121.0361:[C7H7O2-2H]+;197.0792:[C10H14O4-H]+ UHFFFAOYSA ZYDWQFUWVAJWAS 14.337962968945757 83.0851_18.6;95.0187_27.6;95.0854_43.3;101.0589_13.3;107.0485_40.0;108.052_36.6;121.0361_16.3;197.0792_30.6 8 21 1927 1927_CNP0420359 0.003190524007235127 0.6031752273730925 InChI=1S/C23H32O7/c1-4-29-23-11-16-14(13(2)15(23)10-18(24)30-23)6-7-17-21(19(25)27-3)8-5-9-22(16,17)20(26)28-12-21/h10,13-14,16-17,20,26H,4-9,11-12H2,1-3H3 796.0;1392.0;1056.0;1392.0;1392.0;1504.0;1404.0;1256.0 2 83.0851:[C][C][C]([C][C])[C];95.0187:[C]1=[C]C(=O)O[C]1[C];95.0854:[C][C][C][C]([C])[C]=[C];101.0589:[C]([C])[C][C]([O])O[C];107.0485:[C]([C])([C][C])[C]=[C][C]=O;108.052:[C]([C])([C][C])[C]=[C][C]=O;121.0361:[C]([C])C1=[C]C(=O)O[C]1[C];197.0792:[C]1[C][C][C]2[C]C1([C]O[C]2[O])C(=O)O[C] 420.2148033639999 CNP0077712 C23H32O7 83.0851:[C6H10]+H+;95.0187:[C5H3O2]+;95.0854:[C7H10]+H+;101.0589:[C5H8O2]+H+;107.0485:[C7H8O-H]+;108.052:[C7H8O]+;121.0361:[C7H7O2-2H]+;197.0792:[C10H14O4-H]+ UHFFFAOYSA YYHHIADJWFSLJF 14.041223608271595 83.0851_18.6;95.0187_27.6;95.0854_43.3;101.0589_13.3;107.0485_40.0;108.052_36.6;121.0361_16.3;197.0792_30.6 8 21 1927 1927_CNP0077712 0.003440541245224849 0.5948898883575514 InChI=1S/C24H28N4O3/c1-31-20-5-6-21-18(12-20)7-9-27(21)16-23(29)25-8-10-26-13-17-11-19(15-26)22-3-2-4-24(30)28(22)14-17/h2-7,9,12,17,19H,8,10-11,13-16H2,1H3,(H,25,29) 865.0;1406.0;1730.0;1225.0;696.0;1529.0;865.0 2 91.0541:[c]([c][c])[c][C]([C])[C];95.0187:[c]([c])n[C]C(=[N])[O];107.0485:[c]1[c]c([c][c][c]1)O[C];108.052:[c]1[c][c]c(n([C])[c]1)=O;121.0361:[c]1[c][c][c]n1[C]C(=[N])[O];129.0182:[c]1[c]c([c]c2[c][c]nc12)[O];197.0792:[c]1[c][c][c]c2[c][c]n([C]C(=N[C][C])[O])c12 420.216140756 CNP0359108 C24H28N4O3 91.0541:[C7H8-H]+;95.0187:[C4H5N2O-2H]+;107.0485:[C7H6O]+H+;108.052:[C6H5NO]+H+;121.0361:[C6H5N2O]+;129.0182:[C8H5NO-2H]+;197.0792:[C12H11N2O-2H]+ UHFFFAOYSA VREDRVMSHSWCDT 13.848350472061728 91.0541_20.3;95.0187_27.6;107.0485_40.0;108.052_36.6;121.0361_16.3;129.0182_14.7;197.0792_30.6 7 21 1927 1927_CNP0359108 0.002381717742906602 0.5942601984514335 InChI=1S/C23H32O7/c1-12(10-21(5,26)19-14(3)16(27-8)9-17(24)28-19)18(25)13(2)11-22(6)20-23(7,30-20)15(4)29-22/h9-11,15,18,20,25-26H,1-8H3 612.0;1332.0;708.0;896.0;1268.0;908.0 2 95.0187:[c]([C])[c][c]c(=O)o;101.0589:[C]([C])(C1([C])[C]O1)[O];108.052:C([C])(=[C])[C](C([C])=[C])[O];121.0361:c([C])(c([c]c=O)O[C])[c];149.0237:c1([C])[c][c]c(=O)oc1[C]([C])[O];197.0792:c1([C])c([c]c(=O)oc1C([C])([C])[O])O[C] 420.214803364 CNP0431003 C23H32O7 95.0187:[C5H3O2]+;101.0589:[C5H8O2]+H+;108.052:[C7H10O-2H]+;121.0361:[C7H7O2-2H]+;149.0237:[C8H7O3-2H]+;197.0792:[C10H12O4]+H+ UHFFFAOYSA LCCPPRXJAQXPDH 13.833692017313544 95.0187_27.6;101.0589_13.3;108.052_36.6;121.0361_16.3;149.0237_16.0;197.0792_30.6 6 21 1927 1927_CNP0431003 0.002441227575409565 0.5830895666446567 InChI=1S/C24H28N4O3/c1-27-13-12-17-16-9-5-6-10-18(16)25-20(17)21(27)19-22(29)26-24(31)28(23(19)30)14-11-15-7-3-2-4-8-15/h5-7,9-10,21,25,29H,2-4,8,11-14H2,1H3,(H,26,31) 448.0;1001.0;2141.0;1770.0;348.0;1449.0;853.0 2 83.0851:[C]1[C][C][C][C]=[C]1;91.0541:[c][c][c][c][c][C][C];95.0187:[C]([C][C])nc([n])[O];95.0854:[C]1[C][C][C]C(=[C]1)[C];108.052:[C]([C])=[C][C][C]nc=O;129.0182:c1([c]c(nc(n1)[O])=O)[O];197.0792:[C]([C])n1c(c([C][N][C])c(nc1[O])[O])=O 420.216140756 CNP0389790 C24H28N4O3 83.0851:[C6H9+H]+H+;91.0541:[C7H7]+;95.0187:[C4H5N2O-2H]+;95.0854:[C7H11]+;108.052:[C6H7NO-H]+;129.0182:[C4H2N2O3+2H]+H+;197.0792:[C8H10N3O3]+H+ UHFFFAOYSA KWUIYOMYMPIQMR 13.5736525927375 83.0851_18.6;91.0541_20.3;95.0187_27.6;95.0854_43.3;108.052_36.6;129.0182_14.7;197.0792_30.6 7 21 1927 1927_CNP0389790 0.0023435114341669072 0.5764103205793752 InChI=1S/C23H32O7/c1-26-13-17(8-15-6-7-20(28-3)21(11-15)29-4)18(14-27-2)9-16-10-19(24)23(25)22(12-16)30-5/h6-7,10-12,17-18,24-25H,8-9,13-14H2,1-5H3 708.0;1584.0;1324.0;808.0;908.0;708.0 2 95.0187:c([c])(c([c][c])[O])[O];101.0589:c([c])([c]O[C])O[C];107.0485:[c]1[c][c][c]c([c]1)O[C];108.052:[c]1[c][c][c]c([c]1)O[C];121.0361:[c]1[c][c]c(c([c]1)O[C])[O];197.0792:c1([C][C][C][O])[c]c(c(c([c]1)O[C])[O])[O] 420.214803364 CNP0140768 C23H32O7 95.0187:[C5H3O2]+;101.0589:[C5H7O2+H]+H+;107.0485:[C7H5O+H]+H+;108.052:[C7H5O+2H]+H+;121.0361:[C7H5O2]+;197.0792:[C10H12O4]+H+ UHFFFAOYSA RSRAOKVDJGLBST 13.41816744798822 95.0187_27.6;101.0589_13.3;107.0485_40.0;108.052_36.6;121.0361_16.3;197.0792_30.6 6 21 1927 1927_CNP0140768 0.002363454783995512 0.5702858041193068 InChI=1S/C23H32O7/c1-12-14-9-18(26)30-22(14,28-6)10-15-19(12)16(25)11-23(27)20(3,4)8-7-17(21(15,23)5)29-13(2)24/h9,15-17,19,25,27H,1,7-8,10-11H2,2-6H3 1392.0;1056.0;1056.0;696.0;1492.0;1392.0;1056.0;1256.0 2 83.0851:[C]([C][C])[C]([C])[C];95.0187:[C]1=[C]C(=O)O[C]1[C];101.0589:[C][C][C]OC([C])=O;107.0485:C(=[C])([C]=[C])[C][C]([C])[O];108.052:C(=[C])([C]=[C])[C][C]([C])[O];121.0361:[C](=[C])C1=[C]C(=O)O[C]1[C];135.0033:[C](=[C])C1=[C]C(=O)OC1([C])[O];197.0792:[C]1=[C]C(=O)OC1([C][C][C][C]([C])[O])O[C] 420.2148033639999 CNP0122785 C23H32O7 83.0851:[C6H11]+;95.0187:[C5H2O2]+H+;101.0589:[C5H8O2]+H+;107.0485:[C7H8O-H]+;108.052:[C7H8O]+;121.0361:[C7H4O2]+H+;135.0033:[C7H5O3-2H]+;197.0792:[C10H12O4]+H+ UHFFFAOYSA PNXUMPQOTPQZRA 13.275595768639116 83.0851_18.6;95.0187_27.6;101.0589_13.3;107.0485_40.0;108.052_36.6;121.0361_16.3;135.0033_13.7;197.0792_30.6 8 21 1927 1927_CNP0122785 0.003128686358673345 0.5682555503928237 InChI=1S/C24H28N4O3/c29-15-21-20(22(12-23(21)30)27-14-17-5-4-9-25-13-17)11-18-8-10-26-24(28-18)16-31-19-6-2-1-3-7-19/h1-10,13,20-23,27,29-30H,11-12,14-16H2 2022.0;1685.0;1001.0;348.0;348.0;808.0 2 95.0187:[c]([c])nc([C][O])[n];101.0589:[C]([C][O])[C]([C][C])[O];107.0485:[c]1[c][c][c]c([c]1)O[C];108.052:[c]1[c][c][c]c([c]1)O[C];121.0361:[c]1[c]c([C])nc([C][O])n1;197.0792:[c]1[c][c][c]c([c]1)O[C][c]nc([c][c])[C][C] 420.216140756 CNP0127655 C24H28N4O3 95.0187:[C4H4N2O-H]+;101.0589:[C5H9O2]+;107.0485:[C7H7O]+;108.052:[C7H7O]+H+;121.0361:[C6H6N2O-H]+;197.0792:[C13H12NO-H]+ UHFFFAOYSA VAFISSNGLJRUHO 13.228333803522892 95.0187_27.6;101.0589_13.3;107.0485_40.0;108.052_36.6;121.0361_16.3;197.0792_30.6 6 21 1927 1927_CNP0127655 0.002317765087782465 0.5682555503928237 InChI=1S/C24H28N4O3/c29-15-21-20(22(13-23(21)30)27-14-18-6-4-5-10-25-18)12-17-9-11-26-24(28-17)16-31-19-7-2-1-3-8-19/h1-11,20-23,27,29-30H,12-16H2 2022.0;1685.0;1001.0;348.0;348.0;808.0 2 95.0187:[c]([c])nc([C][O])[n];101.0589:[C]([C][O])[C]([C][C])[O];107.0485:[c]1[c][c][c]c([c]1)O[C];108.052:[c]1[c][c][c]c([c]1)O[C];121.0361:[c]1[c]c([C])nc([C][O])n1;197.0792:[c]1[c][c][c]c([c]1)O[C][c]nc([c][c])[C][C] 420.216140756 CNP0170837 C24H28N4O3 95.0187:[C4H4N2O-H]+;101.0589:[C5H9O2]+;107.0485:[C7H7O]+;108.052:[C7H7O]+H+;121.0361:[C6H6N2O-H]+;197.0792:[C13H12NO-H]+ UHFFFAOYSA HVOVGQXLTOCJBX 13.228333803522892 95.0187_27.6;101.0589_13.3;107.0485_40.0;108.052_36.6;121.0361_16.3;197.0792_30.6 6 21 1927 1927_CNP0170837 0.00232022956871092 0.565547120447464 InChI=1S/C23H32O7/c1-12(18-14(3)16(27-8)9-17(24)28-18)10-21(5,26)19(25)13(2)11-22(6)20-23(7,30-20)15(4)29-22/h9-11,15,19-20,25-26H,1-8H3 1044.0;1332.0;708.0;1784.0;1684.0;1244.0;1160.0 2 95.0187:[c]([C])[c][c]c(=O)o;101.0589:[C]([C])(C1([C])[C]O1)[O];107.0485:[C]([C])[c]c([C])[c]O[C];108.052:[C]([C])[c]c([C])[c]O[C];121.0361:C([C])(=[C])c([c][C])oc=O;149.0237:c1([C])c([c]c(=O)oc1[C])O[C];197.0792:C([C])(=[C]C([C])([C][O])[O])c([c][C])oc=O 420.214803364 CNP0349008 C23H32O7 95.0187:[C5H3O2]+;101.0589:[C5H8O2]+H+;107.0485:[C7H9O-2H]+;108.052:[C7H9O-H]+;121.0361:[C7H7O2-2H]+;149.0237:[C8H7O3-2H]+;197.0792:[C10H13O4]+ UHFFFAOYSA HYVHGKDHDRBYPY 13.165284678220187 95.0187_27.6;101.0589_13.3;107.0485_40.0;108.052_36.6;121.0361_16.3;149.0237_16.0;197.0792_30.6 7 21 1927 1927_CNP0349008 0.00240928631240122 0.5620933738532601 InChI=1S/C23H32O7/c1-14-5-7-22(12-27-20(26)10-15(2)6-8-24)18(9-14)30-19-11-17(29-16(3)25)21(22,4)23(19)13-28-23/h9-10,17-19,24H,5-8,11-13H2,1-4H3 1392.0;1504.0;1256.0;1156.0;896.0;1256.0;1068.0;1156.0 2 83.0851:[C][C]C([C])=[C][C];91.0541:[C]1[C]C([C])=[C][C][C]1;95.0854:[C]1[C]C([C])=[C][C][C]1;101.0589:[C]([C])=[C]C(=O)O[C];107.0485:[C]1[C]C([C])=[C][C]([C]1)[O];107.0851:[C]1[C]C([C])=[C][C][C]1[C];108.052:[C]1[C]C([C])=[C][C]([C]1)[O];197.0792:C([C])(=O)O[C]1[C][C](C2([C]O2)[C]1[C])O[C] 420.214803364 CNP0197567 C23H32O7 83.0851:[C6H9+H]+H+;91.0541:[C7H9-2H]+;95.0854:[C7H9+H]+H+;101.0589:[C5H6O2+2H]+H+;107.0485:[C7H9O-2H]+;107.0851:[C8H11]+;108.052:[C7H9O-H]+;197.0792:[C10H13O4]+ UHFFFAOYSA RMSNSMQSVVPVHV 13.084885440959193 83.0851_18.6;91.0541_20.3;95.0854_43.3;101.0589_13.3;107.0485_40.0;107.0851_24.3;108.052_36.6;197.0792_30.6 8 21 1927 1927_CNP0197567 0.0035855727630734785 0.559906981941972 InChI=1S/C23H32O7/c1-12-8-22-9-13(12)6-7-15(22)23(20(27)30-5)11-14(24)10-21(2,19(26)29-4)17(23)16(22)18(25)28-3/h13-17,24H,1,6-11H2,2-5H3 1492.0;1056.0;1492.0;1256.0;1392.0;696.0;1308.0;1144.0 2 83.0851:C(=[C])([C])[C]([C])[C];91.0541:C1(=[C])[C][C]([C][C]1)[C];95.0187:[C]([C][C]([C])[C]=O)[O];95.0854:[C]1[C][C][C][C]([C])[C]1;101.0589:[C]([C])([C])C(=O)O[C];107.0851:[C]1[C][C]2[C][C]([C][C]2)[C]1;135.1191:[C]1[C][C]2[C]C([C]C2=[C])([C]1)[C];197.0792:[C]1([C]C([C])([C][C]([C]1)C(=O)O[C])[C]=O)[O] 420.214803364 CNP0375490 C23H32O7 83.0851:[C6H9+H]+H+;91.0541:[C7H8-H]+;95.0187:[C5H5O2-2H]+;95.0854:[C7H10]+H+;101.0589:[C5H8O2]+H+;107.0851:[C8H10]+H+;135.1191:[C10H13+H]+H+;197.0792:[C10H12O4]+H+ UHFFFAOYSA XTEJHNRXNMQIMC 13.033988758986006 83.0851_18.6;91.0541_20.3;95.0187_27.6;95.0854_43.3;101.0589_13.3;107.0851_24.3;135.1191_21.0;197.0792_30.6 8 21 1927 1927_CNP0375490 0.0026836250849275787 0.5433409916172649 InChI=1S/C21H32N4O3S/c26-18(6-2-1-5-17-20-15(12-29-17)22-21(28)23-20)24-9-13-8-14(11-24)16-4-3-7-19(27)25(16)10-13/h13-17,20H,1-12H2,(H2,22,23,28) 1306.0;1320.0;1168.0;1406.0;1244.0;720.0;1058.0 2 83.0851:[C]([C])[C][C]([C])[C];95.0187:[C]1([C]N=C([N]1)[O])[C];95.0854:[C]([C][C])[C][C]([C])[C];108.052:[C]1[C][C][C]N([C]1)[C]=O;129.0182:[C]1([C][S])[C][N]C(=N1)[O];141.0167:[C]1([C]S[C]([C])[C]1)N=[C][O];197.0792:[C]([C][C][C]1[C]([C][C]S1)[N])[C]C([N])=O 420.219511884 CNP0411886 C21H32N4O3S 83.0851:[C6H10]+H+;95.0187:[C4H5N2O-2H]+;95.0854:[C7H12-H]+;108.052:[C6H8NO-2H]+;129.0182:[C4H6N2OS-H]+;141.0167:[C6H8NOS-H]+;197.0792:[C9H14N2OS-H]+ UHFFFAOYSA LBSLNRCPJIATKA 12.648351610964014 83.0851_18.6;95.0187_27.6;95.0854_43.3;108.052_36.6;129.0182_14.7;141.0167_13.3;197.0792_30.6 7 21 1927 1927_CNP0411886 0.0022746453482739657 0.5345745123151874 InChI=1S/C23H32O7/c1-11-9-14(25)13-10-16-22(5,30-20(13)28-11)8-7-15-21(3,4)19(29-12(2)24)17(26)18(27)23(15,16)6/h11,15-17,19,26H,7-10H2,1-6H3 1044.0;1392.0;1056.0;1056.0;1551.0;1451.0;796.0 2 83.0851:[C][C][C][C]([C])[C];95.0187:[C]1[C]C([C]=[C]O1)=O;101.0589:[C]([C][O])([C]([C])[C])[O];107.0485:[C]1([C])[C][C]C([C])=[C]O1;108.052:[C]1([C])[C][C]C([C])=[C]O1;129.0182:C([C])(=O)O[C][C]([C]=O)[O];197.0792:C1([C]([C](C([C])([C])[C][C]1[C])O[C]=O)[O])=O 420.214803364 CNP0241943 C23H32O7 83.0851:[C6H11]+;95.0187:[C5H3O2]+;101.0589:[C5H9O2]+;107.0485:[C7H8O-H]+;108.052:[C7H8O]+;129.0182:[C5H6O4-H]+;197.0792:[C10H13O4]+ UHFFFAOYSA XVYHGSYCQSEFAC 12.444278083816956 83.0851_18.6;95.0187_27.6;101.0589_13.3;107.0485_40.0;108.052_36.6;129.0182_14.7;197.0792_30.6 7 21 1927 1927_CNP0241943 0.0032204795755869336 0.5299870501761417 InChI=1S/C23H32O7/c1-8-9-22-12-17(28-5)20(24)23(30-7,21(22)25)18(13(22)2)14-10-15(26-3)19(29-6)16(11-14)27-4/h8,10-11,13,17-18,20,24H,1,9,12H2,2-7H3 1056.0;1756.0;1784.0;1656.0;1324.0;2120.0;1756.0;1784.0 2 83.0851:[C](=[C])[C][C][C][C];95.0187:c([c])([c]O[C])O[C];95.0854:[C](=[C])[C][C]([C])[C][C];101.0589:c([c])([c]O[C])O[C];107.0485:[C]([C])[C][c][c][c]O[C];108.052:[C](=[C])[C][C]([C][C])[C]=O;121.0361:[c]([c])c(c([c])O[C])O[C];197.0792:[C](=[C])[C][C]1[C][C]([C]([C](C1=O)O[C])[O])[O] 420.2148033639999 CNP0275320 C23H32O7 83.0851:[C6H9+H]+H+;95.0187:[C5H5O2-2H]+;95.0854:[C7H11]+;101.0589:[C5H7O2+H]+H+;107.0485:[C7H9O-2H]+;108.052:[C7H9O-H]+;121.0361:[C7H7O2-2H]+;197.0792:[C10H13O4]+ UHFFFAOYSA OXGDSGZTOVAIER 12.337487256266977 83.0851_18.6;95.0187_27.6;95.0854_43.3;101.0589_13.3;107.0485_40.0;108.052_36.6;121.0361_16.3;197.0792_30.6 8 21 1927 1927_CNP0275320 0.0024034424795901983 0.5260614796915579 InChI=1S/C24H28N4O3/c1-15-19-11-18(31-2)6-7-20(19)26-23(15)24(30)25-8-9-27-12-16-10-17(14-27)21-4-3-5-22(29)28(21)13-16/h3-7,11,16-17,26H,8-10,12-14H2,1-2H3,(H,25,30) 865.0;1406.0;1730.0;1225.0;696.0;1529.0 2 91.0541:[c]([c][c])[c][C]([C])[C];95.0187:[c]([C])c(C([N])=O)[n];107.0485:[c]1[c]c([c][c][c]1)O[C];108.052:[c]1[c][c]c(n([C])[c]1)=O;121.0361:c1([C])[c][c]nc1C([N])=O;197.0792:[c]1[c][c][c]c2c([C])c(C([N][C][C])=O)nc12 420.216140756 CNP0412798 C24H28N4O3 91.0541:[C7H8-H]+;95.0187:[C4H5N2O-2H]+;107.0485:[C7H6O]+H+;108.052:[C6H5NO]+H+;121.0361:[C6H5N2O]+;197.0792:[C12H11N2O-2H]+ UHFFFAOYSA QSGIKLBGIJTTDA 12.246104503026054 91.0541_20.3;95.0187_27.6;107.0485_40.0;108.052_36.6;121.0361_16.3;197.0792_30.6 6 21 1927 1927_CNP0412798 0.0022780933783120463 0.5137317165951987 InChI=1S/C23H32O7/c1-11(2)13-9-14-17(15(25)10-13)23(5)16(26)7-8-22(4,21(28)29-6)20(23)19(18(14)27)30-12(3)24/h9-11,16,18-20,25-27H,7-8H2,1-6H3 1324.0;2020.0;1684.0;2020.0;1784.0;696.0;2020.0;2020.0;1044.0 2 83.0851:[C]([C])([C])c([c])[c];91.0541:[C]([C])([C])c([c])[c][c];95.0187:c([c])([c][c][O])[C][O];95.0854:[C]([C])([C])c([c])[c][c];101.0589:[C]([C])([C])C(=O)O[C];107.0851:[C]([C])([C])c([c][c][c])[c];108.052:[C]([C])([C])[c][c]c([c])[O];121.0361:[c]1[c]c([c]c([c]1)[O])[C][O];197.0792:C([C])(=O)O[C]1[C]([c]c([c][O])[C]([C])[C]1)[O] 420.214803364 CNP0175152 C23H32O7 83.0851:[C6H9+H]+H+;91.0541:[C7H8-H]+;95.0187:[C5H4O2-H]+;95.0854:[C7H8+2H]+H+;101.0589:[C5H8O2]+H+;107.0851:[C8H9+H]+H+;108.052:[C7H9O-H]+;121.0361:[C7H5O2]+;197.0792:[C10H11O4+H]+H+ UHFFFAOYSA WBEFPLHFVLPKHQ 11.95908183893725 83.0851_18.6;91.0541_20.3;95.0187_27.6;95.0854_43.3;101.0589_13.3;107.0851_24.3;108.052_36.6;121.0361_16.3;197.0792_30.6 9 21 1927 1927_CNP0175152 0.0023461334362686963 0.5122394482308619 InChI=1S/C24H28N4O3/c1-16(27-15-18-5-2-3-6-20(18)24(27)31)23(30)25-9-10-26-12-17-11-19(14-26)21-7-4-8-22(29)28(21)13-17/h2-8,16-17,19H,9-15H2,1H3,(H,25,30) 908.0;653.0;1263.0;696.0;1729.0 2 91.0541:[c]1[c][c]c([C])[c][c]1;107.0485:[c]([c][c]c=O)[c][C][C];108.052:[c]1[c][c]c(n([C])[c]1)=O;149.0237:[C]([C])(C(=[N])[O])N1[C][c][c]C1=O;197.0792:[c]1[c][c]c2[C]N([C]([C])[C]=N[C])C(c2[c]1)=O 420.216140756 CNP0274748 C24H28N4O3 91.0541:[C7H6]+H+;107.0485:[C7H6O]+H+;108.052:[C6H5NO]+H+;149.0237:[C7H7N2O2-2H]+;197.0792:[C12H11N2O-2H]+ UHFFFAOYSA QKOUNSHECBPHJA 11.92434355255494 91.0541_20.3;107.0485_40.0;108.052_36.6;149.0237_16.0;197.0792_30.6 5 21 1927 1927_CNP0274748 0.002256784766165746 0.5122029256862604 InChI=1S/C24H28N4O3/c29-24(27-15-18-5-4-9-25-14-18)12-19-8-10-26-16-20(19)11-21-13-23(31-28-21)17-30-22-6-2-1-3-7-22/h1-7,9,13-14,19-20,26H,8,10-12,15-17H2,(H,27,29) 2203.0;1673.0;348.0;348.0;1201.0 2 95.0187:[c]([c][n])[C]N=[C][O];107.0485:[c]1[c][c][c]c([c]1)O[C];108.052:[c]1[c][c][c]c([c]1)O[C];121.0361:[C]([C]c1[c][c]on1)[C][N];197.0792:[c]1[c][c][c]c([c]1)O[C][c][c]c([C][C][C])[n] 420.216140756 CNP0179831 C24H28N4O3 95.0187:[C4H4N2O-H]+;107.0485:[C7H7O]+;108.052:[C7H7O]+H+;121.0361:[C6H7N2O-2H]+;197.0792:[C13H13NO-2H]+ UHFFFAOYSA GUASAMPWIAKIBX 11.923493349840667 95.0187_27.6;107.0485_40.0;108.052_36.6;121.0361_16.3;197.0792_30.6 5 21 1927 1927_CNP0179831 0.0022219016610078627 0.5028502687237647 InChI=1S/C24H28N4O3/c1-17(29)26-12-9-19(10-13-26)27-16-20-14-22(27)24(30)28(15-18-6-4-5-11-25-18)21-7-2-3-8-23(21)31-20/h2-8,11,19-20,22H,9-10,12-16H2,1H3 765.0;1877.0;1475.0;1713.0;1070.0;1877.0 2 95.0187:[c]([C][N][C]=O)n[c];101.0589:[C]([C][C][C]=O)([C])[O];107.0485:[c]([c])[c]c([c][c])O[C];108.052:[c]1[c][c]c(c([c]1)[O])[N];121.0361:[c]([c])nc([c])[C][N][C]=O;197.0792:[c]1[c][c]c(c([c]1)[O])[N][C]c2[c][c][c][c]n2 420.216140756 CNP0415196 C24H28N4O3 95.0187:[C4H3N2O]+;101.0589:[C5H6O2+2H]+H+;107.0485:[C7H5O+H]+H+;108.052:[C6H4NO+H]+H+;121.0361:[C6H5N2O]+;197.0792:[C12H10N2O-H]+ UHFFFAOYSA WTNZZJNUNBFNTR 11.705774282839544 95.0187_27.6;101.0589_13.3;107.0485_40.0;108.052_36.6;121.0361_16.3;197.0792_30.6 6 21 1927 1927_CNP0415196 0.0022178472521115857 0.5010862145125307 InChI=1S/C23H32O7/c1-12-10-22-11-13(12)6-7-14(22)23(20(27)30-5)9-8-15(24)21(2,19(26)29-4)17(23)16(22)18(25)28-3/h13-17,24H,1,6-11H2,2-5H3 1492.0;1056.0;1492.0;1392.0;1256.0;1308.0;1144.0 2 83.0851:C(=[C])([C])[C]([C])[C];91.0541:C1(=[C])[C][C]([C][C]1)[C];95.0854:[C][C][C]([C])C(=[C])[C];101.0589:[C]([C])([C]([C])[C]=O)[O];107.0851:[C]1[C][C]2[C][C]([C][C]2)[C]1;135.1191:[C]1[C][C]2[C]C([C]C2=[C])([C]1)[C];197.0792:[C]1[C][C](C([C])([C][C]1C(=O)O[C])[C]=O)[O] 420.214803364 CNP0254436 C23H32O7 83.0851:[C6H9+H]+H+;91.0541:[C7H8-H]+;95.0854:[C7H11]+;101.0589:[C5H6O2+2H]+H+;107.0851:[C8H10]+H+;135.1191:[C10H13+H]+H+;197.0792:[C10H12O4]+H+ UHFFFAOYSA LEDXMNHPSQZSEZ 11.664709135411451 83.0851_18.6;91.0541_20.3;95.0854_43.3;101.0589_13.3;107.0851_24.3;135.1191_21.0;197.0792_30.6 7 21 1927 1927_CNP0254436 0.0026011646412685127 0.5008683653593275 InChI=1S/C24H28N4O3/c1-27-20-14-28(24(30)26-18-7-3-2-4-8-18)15-22(20)31-21-12-16(9-10-19(21)23(27)29)17-6-5-11-25-13-17/h5-6,9-13,18,20,22H,2-4,7-8,14-15H2,1H3,(H,26,30) 305.0;1070.0;2548.0;1889.0;1889.0;1113.0;1990.0 2 83.0851:[C]1[C][C][C][C][C]1;91.0541:[c]([c])[c]-c([c][c])[c];95.0187:c([c])(c([c])[O])[C]=O;108.052:c([c])([c][c])C([N][C])=O;121.0361:[c]1[c][c][c]c(c1[C]=O)[O];141.0167:[c]1[c]c([c][c]c1[C]=O)-[c][c][n];197.0792:[c]1[c][c]n[c]c1-c2[c][c]c([c][c]2)C([N])=O 420.216140756 CNP0016180 C24H28N4O3 83.0851:[C6H11]+;91.0541:[C7H5+H]+H+;95.0187:[C5H2O2]+H+;108.052:[C6H5NO]+H+;121.0361:[C7H3O2+H]+H+;141.0167:[C9H4NO-H]+;197.0792:[C12H7N2O+H]+H+ UHFFFAOYSA OKTAYQDSZYWGEJ 11.659637858385835 83.0851_18.6;91.0541_20.3;95.0187_27.6;108.052_36.6;121.0361_16.3;141.0167_13.3;197.0792_30.6 7 21 1927 1927_CNP0016180 0.002211277339148391 0.4905152112756979 InChI=1S/C23H32O7/c1-11-13-9-20(5,30-12(2)24)18-21-8-6-7-19(3,4)14(21)17(27)23(28,29-10-21)22(18,15(11)25)16(13)26/h13-14,16-18,26-28H,1,6-10H2,2-5H3 796.0;1392.0;1492.0;1492.0;696.0;1492.0;1504.0 2 83.0851:[C]([C][C])[C]([C])[C];95.0187:[C](=[C])C([C][C][O])=O;95.0854:[C]([C][C][C])[C]([C])[C];101.0589:C([C])(=O)O[C]([C])[C];121.0361:C1(=[C])[C][C]([C](C1=O)[C])[O];135.1191:[C]1[C][C]C([C])([C]C1([C])[C])[C];197.0792:C(=[C])([C]([C][C]([C])OC([C])=O)[C][O])[C]=O 420.214803364 CNP0362564 C23H32O7 83.0851:[C6H12-H]+;95.0187:[C5H4O2-H]+;95.0854:[C7H12-H]+;101.0589:[C5H8O2]+H+;121.0361:[C7H6O2-H]+;135.1191:[C10H16-H]+;197.0792:[C10H13O4]+ UHFFFAOYSA QJZVMTCAPKYCHJ 11.418628372349344 83.0851_18.6;95.0187_27.6;95.0854_43.3;101.0589_13.3;121.0361_16.3;135.1191_21.0;197.0792_30.6 7 21 1927 1927_CNP0362564 0.003299233287712141 0.4886741526921314 InChI=1S/C23H32O7/c1-11(2)13-9-14-15(10-16(13)25)23(5)17(26)7-8-22(4,21(28)29-6)20(23)19(18(14)27)30-12(3)24/h9-11,17-20,25-27H,7-8H2,1-6H3 1920.0;1684.0;2020.0;1784.0;696.0;2020.0;2020.0;1044.0 2 91.0541:[C]([C])([C])c([c])[c][c];95.0187:[c]([c][c][O])[c][C][O];95.0854:[C]([C])([C])c([c])[c][c];101.0589:[C]([C])([C])C(=O)O[C];107.0851:[C]([C])([C])[c][c][c][c][c];108.052:[C]([C])([C])[c]c([c][c])[O];121.0361:[c]1[c]c([c][c]c1[O])[C][O];197.0792:C([C])(=O)O[C]1[C]([c][c]C([C])([C][O])[C]1)[O] 420.214803364 CNP0348158 C23H32O7 91.0541:[C7H8-H]+;95.0187:[C5H4O2-H]+;95.0854:[C7H8+2H]+H+;101.0589:[C5H8O2]+H+;107.0851:[C8H9+H]+H+;108.052:[C7H9O-H]+;121.0361:[C7H5O2]+;197.0792:[C10H12O4]+H+ UHFFFAOYSA ZFHBPZHOLGMDMW 11.375770651947978 91.0541_20.3;95.0187_27.6;95.0854_43.3;101.0589_13.3;107.0851_24.3;108.052_36.6;121.0361_16.3;197.0792_30.6 8 21 1927 1927_CNP0348158 0.002311956275331051 0.4878258814606437 InChI=1S/C23H32O7/c1-11(24)4-5-13-12-8-14(25)16-22(9-12,18(13)26)20(28)30-15-6-7-21(2,3)17-19(27)29-10-23(15,16)17/h12-17,19,25,27H,4-10H2,1-3H3 1044.0;1392.0;1244.0;1504.0;1404.0;1504.0;1492.0 2 83.0851:[C]([C])C([C])([C])[C];95.0187:[C]([C][C]=O)[C][C]=O;95.0854:[C]([C][C])C([C])([C])[C];101.0589:[C]([C][C]([C])[C])([O])[O];107.0851:[C]1[C][C][C][C]C1([C])[C];141.0167:[C]1([C][C]([C]O1)[C]O[C]=O)[O];197.0792:[C]1[C][C]([C]2[C]O[C]([C]2[C]1[C])[O])O[C]=O 420.2148033639999 CNP0162792 C23H32O7 83.0851:[C6H11]+;95.0187:[C5H5O2-2H]+;95.0854:[C7H12-H]+;101.0589:[C5H9O2]+;107.0851:[C8H12-H]+;141.0167:[C6H6O4-H]+;197.0792:[C10H13O4]+ UHFFFAOYSA DEKYLQAKFYWPKJ 11.356023876050608 83.0851_18.6;95.0187_27.6;95.0854_43.3;101.0589_13.3;107.0851_24.3;141.0167_13.3;197.0792_30.6 7 21 1927 1927_CNP0162792 0.0028035251668024116 0.4853531963770014 InChI=1S/C23H32O7/c1-12-7-18(28-13(2)24)23-16(9-15(29-20(23)25-4)10-22(23)11-27-22)21(12,3)17-8-14-5-6-26-19(14)30-17/h5-6,12,14-20H,7-11H2,1-4H3 1056.0;1244.0;1144.0;1504.0;1404.0;1244.0 2 95.0187:[C]1=[C][C][C](O1)O[C];101.0589:[C][C][C]OC([C])=O;107.0485:[C]1[C][C][C]C2([C]1)[C]O2;108.052:[C]1[C][C][C]C2([C]1)[C]O2;121.0361:[C]1=[C][C]2[C][C]([C])O[C]2O1;197.0792:[C]12[C][C]C([C][O])([C](O[C])O1)C3([C]2)[C]O3 420.2148033639999 CNP0285234 C23H32O7 95.0187:[C5H5O2-2H]+;101.0589:[C5H7O2+H]+H+;107.0485:[C7H8O-H]+;108.052:[C7H8O]+;121.0361:[C7H7O2-2H]+;197.0792:[C10H13O4]+ UHFFFAOYSA CYPQMJCIYPVOPW 11.298462619227331 95.0187_27.6;101.0589_13.3;107.0485_40.0;108.052_36.6;121.0361_16.3;197.0792_30.6 6 21 1927 1927_CNP0285234 0.0028673744492369716 0.4835517069341363 InChI=1S/C24H28N4O3/c29-22(17-6-2-1-3-7-17)26-20-9-10-21-18-12-16(14-28(21)24(20)31)13-27(15-18)23(30)19-8-4-5-11-25-19/h4-5,8-11,16-18H,1-3,6-7,12-15H2,(H,26,29) 348.0;1173.0;1834.0;1073.0;405.0;610.0;1044.0 2 83.0851:[C]1[C][C][C][C][C]1;91.0541:[C]1[C][C][C][C]([C]1)[C];95.0187:[c]([c])n[c]C([N])=O;95.0854:[C]1[C][C][C][C]([C]1)[C];108.052:[c]1[c][c]c([C]=O)n[c]1;121.0361:[c]1[c][c]c(C([N])=O)n[c]1;149.0237:[c]1[c]c(c(n([C])[c]1)=O)N=[C][O] 420.216140756 CNP0031989 C24H28N4O3 83.0851:[C6H11]+;91.0541:[C7H9-2H]+;95.0187:[C4H2N2O]+H+;95.0854:[C7H9+H]+H+;108.052:[C6H4NO+H]+H+;121.0361:[C6H4N2O]+H+;149.0237:[C7H5N2O2]+ UHFFFAOYSA BUIZPPFJQZGYAK 11.256526022783587 83.0851_18.6;91.0541_20.3;95.0187_27.6;95.0854_43.3;108.052_36.6;121.0361_16.3;149.0237_16.0 7 21 1927 1927_CNP0031989 0.002218062213893379 0.4835517069341363 InChI=1S/C24H28N4O3/c29-22(17-5-2-1-3-6-17)26-20-8-9-21-19-11-16(14-28(21)24(20)31)13-27(15-19)23(30)18-7-4-10-25-12-18/h4,7-10,12,16-17,19H,1-3,5-6,11,13-15H2,(H,26,29) 348.0;1173.0;1834.0;1073.0;405.0;610.0;1044.0 2 83.0851:[C]1[C][C][C][C][C]1;91.0541:[C]1[C][C][C][C]([C]1)[C];95.0187:[c]([c]n[c])C([N])=O;95.0854:[C]1[C][C][C][C]([C]1)[C];108.052:[c]1[c][c]n[c]c1[C]=O;121.0361:[c]1[c][c]n[c]c1C([N])=O;149.0237:[c]1[c]c(c(n([C])[c]1)=O)N=[C][O] 420.216140756 CNP0290777 C24H28N4O3 83.0851:[C6H11]+;91.0541:[C7H9-2H]+;95.0187:[C4H2N2O]+H+;95.0854:[C7H9+H]+H+;108.052:[C6H4NO+H]+H+;121.0361:[C6H4N2O]+H+;149.0237:[C7H5N2O2]+ UHFFFAOYSA JPVNSEXEKNWHAC 11.256526022783587 83.0851_18.6;91.0541_20.3;95.0187_27.6;95.0854_43.3;108.052_36.6;121.0361_16.3;149.0237_16.0 7 21 1927 1927_CNP0290777 0.002216710980486271 0.4826833165295255 InChI=1S/C23H32O7/c1-11-13-8-14(25)16-22(9-13,18(11)29-12(2)24)20(26)30-15-6-7-21(3,4)17-19(27-5)28-10-23(15,16)17/h13-19,25H,1,6-10H2,2-5H3 1168.0;1392.0;1504.0;1492.0;1504.0;1404.0;1504.0 2 83.0851:[C]([C])C([C])([C])[C];95.0854:[C]([C][C])C([C])([C])[C];101.0589:[C]1([C][C][C]O1)O[C];107.0851:[C]1[C][C][C][C]C1([C])[C];129.0182:C([C])(=O)O[C][C]C(=O)[O];141.0167:C([C])(=O)O[C][C]([C])C(=O)[O];197.0792:C1(=[C])[C]2[C][C]([C]C([C]2)([C]1[O])C(=O)[O])[O] 420.214803364 CNP0252783 C23H32O7 83.0851:[C6H11]+;95.0854:[C7H12-H]+;101.0589:[C5H7O2+H]+H+;107.0851:[C8H12-H]+;129.0182:[C5H4O4]+H+;141.0167:[C6H6O4-H]+;197.0792:[C10H11O4+H]+H+ UHFFFAOYSA JYVLLBLMIZLYAW 11.236310895740786 83.0851_18.6;95.0854_43.3;101.0589_13.3;107.0851_24.3;129.0182_14.7;141.0167_13.3;197.0792_30.6 7 21 1927 1927_CNP0252783 0.0032632035004448953 0.4795948349511769 InChI=1S/C23H32O7/c1-10(2)20(25)28-14-8-16(24)23(7)9-15-17(13(6)22(27)29-15)19(18(23)12(14)5)30-21(26)11(3)4/h10-11,14-17,19,24H,6,8-9H2,1-5,7H3 696.0;796.0;696.0;1592.0;1256.0 2 95.0187:C1(=[C])[C][C]OC1=O;101.0589:[C]([C])([C])C(=O)O[C];108.052:[C]([C])=[C][C]([C])[C]([C])[O];121.0361:C1(=[C])[C]([C]([C])OC1=O)[C];197.0792:[C]([C])([C])C(=O)O[C][C]1C(=[C])C(=O)O[C]1 420.214803364 CNP0327458 C23H32O7 95.0187:[C5H4O2-H]+;101.0589:[C5H8O2]+H+;108.052:[C7H10O-2H]+;121.0361:[C7H7O2-2H]+;197.0792:[C10H12O4]+H+ UHFFFAOYSA IVVXCLJQSCBHEA 11.164414606762731 95.0187_27.6;101.0589_13.3;108.052_36.6;121.0361_16.3;197.0792_30.6 5 21 1927 1927_CNP0327458 0.00440936988658431 0.4634901237030125 InChI=1S/C23H32O7/c1-8-11(2)20(26)30-17-10-16(25)22(6)12(3)9-15-18(13(4)21(27)29-15)19(23(17,22)7)28-14(5)24/h8,12,15-19,25H,4,9-10H2,1-3,5-7H3 1144.0;1404.0;796.0;460.0;1639.0;1244.0 2 83.0851:[C]([C])([C][C])[C][C];95.0187:C1(=[C])[C][C]OC1=O;101.0589:[C]([C])=C([C])C(=O)[O];108.052:[C]([C])=C([C])[C]O[C][C];121.0361:[C][C][C]1[C]C(=[C])C(=O)O1;197.0792:[C][C][C]1[C](C(=[C])C(=O)O1)[C]OC([C])=O 420.214803364 CNP0319323 C23H32O7 83.0851:[C6H10]+H+;95.0187:[C5H4O2-H]+;101.0589:[C5H7O2+H]+H+;108.052:[C7H10O-2H]+;121.0361:[C7H7O2-2H]+;197.0792:[C10H11O4+H]+H+ UHFFFAOYSA SKVXYTUXNONRMO 10.789515503616622 83.0851_18.6;95.0187_27.6;101.0589_13.3;108.052_36.6;121.0361_16.3;197.0792_30.6 6 21 1927 1927_CNP0319323 0.0036336695689434717 0.463347536340755 InChI=1S/C24H28N4O3/c1-17(29)26-11-8-19(9-12-26)27-16-20-13-22(27)24(30)28(15-18-5-4-10-25-14-18)21-6-2-3-7-23(21)31-20/h2-7,10,14,19-20,22H,8-9,11-13,15-16H2,1H3 765.0;1475.0;1713.0;1070.0;1877.0 2 101.0589:[C]([C][C][C]=O)([C])[O];107.0485:[c]([c])[c]c([c][c])O[C];108.052:[c]1[c][c]c(c([c]1)[O])[N];121.0361:c([c])([c]n[c])[C][N][C]=O;197.0792:[c]1[c][c]c(c([c]1)[O])[N][C]c2[c][c][c]n[c]2 420.216140756 CNP0114596 C24H28N4O3 101.0589:[C5H6O2+2H]+H+;107.0485:[C7H5O+H]+H+;108.052:[C6H4NO+H]+H+;121.0361:[C6H5N2O]+;197.0792:[C12H10N2O-H]+ UHFFFAOYSA RMYXGNJOIVUDKL 10.786196234279432 101.0589_13.3;107.0485_40.0;108.052_36.6;121.0361_16.3;197.0792_30.6 5 21 1927 1927_CNP0114596 0.002152303820415527 0.4628374845224748 InChI=1S/C23H32O7/c1-8-13(2)20(25)30-18-9-10-22(6)12-19(29-16(5)24)17(14(3)21(26)28-7)11-23(22,27)15(18)4/h8,17-19,27H,3-4,9-12H2,1-2,5-7H3 796.0;1244.0;460.0;1592.0;1244.0 2 95.0187:C([C])(=[C])C(=O)O[C];101.0589:[C]([C])=C([C])C(=O)[O];108.052:[C](=[C])[C](C([C])([C])[C])[O];121.0361:C([C])(=[C])C(=O)O[C][C]=[C];197.0792:C(=[C])([C]([C])[C]([C])OC([C])=O)C(=O)O[C] 420.214803364 CNP0179024 C23H32O7 95.0187:[C5H5O2-2H]+;101.0589:[C5H7O2+H]+H+;108.052:[C7H10O-2H]+;121.0361:[C7H7O2-2H]+;197.0792:[C10H14O4-H]+ UHFFFAOYSA WCRUTYRDFDPFJR 10.77432281622898 95.0187_27.6;101.0589_13.3;108.052_36.6;121.0361_16.3;197.0792_30.6 5 21 1927 1927_CNP0179024 0.0038209115208242095 0.4627209990097141 InChI=1S/C26H29NO4/c1-27(17-19-6-10-22(29)11-7-19)13-12-20-15-25(30-2)26(31-3)16-23(20)24(27)14-18-4-8-21(28)9-5-18/h4-11,15-16,24H,12-14,17H2,1-3H3,(H-,28,29)/p+1 765.0;1784.0;1324.0;305.0;305.0;1056.0 2 91.0541:[c]1[c]c([c][c][c]1)[C];95.0187:c([c])(c([c])O[C])[O];101.0589:c([c])([c]O[C])O[C];107.0485:[c]1[c]c([c][c]c1[O])[C];108.052:[c]1[c]c([c][c]c1[O])[C];121.0361:[c]1[c]c(c([c][c]1)O[C])[O] 420.21693486009 CNP0132817 C26H30NO4+ 91.0541:[C7H5+H]+H+;95.0187:[C5H5O2-2H]+;101.0589:[C5H7O2+H]+H+;107.0485:[C7H7O]+;108.052:[C7H7O]+H+;121.0361:[C7H5O2]+ UHFFFAOYSA ISWWMWNKTBYUCP 10.771611167842954 91.0541_20.3;95.0187_27.6;101.0589_13.3;107.0485_40.0;108.052_36.6;121.0361_16.3 6 21 1927 1927_CNP0132817 0.0021512564954692765 0.4500400387746984 InChI=1S/C23H32O7/c1-8-9-14-12-22(29-6)13(2)18(23(30-7,20(14)24)21(22)25)15-10-16(26-3)19(28-5)17(11-15)27-4/h8,10-13,18,20-21,24-25H,1,9H2,2-7H3 1056.0;1784.0;1324.0;2120.0;1756.0;1784.0 2 95.0187:c([c])([c]O[C])O[C];101.0589:c([c])([c]O[C])O[C];107.0485:[C]([C])[C][c][c][c]O[C];108.052:[C](=[C])[C][C]=[C][C]O[C];121.0361:[c]([c])c(c([c])O[C])O[C];197.0792:[C](=[C])[C]C1=[C][C]([C]([C]([C]1[O])O[C])[O])[O] 420.214803364 CNP0397216 C23H32O7 95.0187:[C5H5O2-2H]+;101.0589:[C5H7O2+H]+H+;107.0485:[C7H9O-2H]+;108.052:[C7H9O-H]+;121.0361:[C7H7O2-2H]+;197.0792:[C10H13O4]+ UHFFFAOYSA OHVTXDBRSOSKKO 10.476413039426916 95.0187_27.6;101.0589_13.3;107.0485_40.0;108.052_36.6;121.0361_16.3;197.0792_30.6 6 21 1927 1927_CNP0397216 0.002283873699492526 0.4462497890676395 InChI=1S/C23H32O7/c1-13(2)23(27)11-8-16-18(25)9-10-22(4)19(29-14(3)24)7-6-15(21(26)28-5)12-17(23)20(16)30-22/h12-13,17,19,27H,6-11H2,1-5H3 1392.0;1056.0;1256.0;696.0;1504.0;1404.0 2 83.0851:[C]([C])[C][C]([C])[C];95.0187:[C][C]C(=[C])C(=O)[O];101.0589:[C]([C])[C]OC([C])=O;107.0485:[C][C]C(C([C][C])=[C])=O;108.052:[C][C]C(C([C][C])=[C])=O;197.0792:[C]([C]C(=[C][C])C(=O)O[C])[C]OC([C])=O 420.2148033639999 CNP0266456 C23H32O7 83.0851:[C6H10]+H+;95.0187:[C5H5O2-2H]+;101.0589:[C5H8O2]+H+;107.0485:[C7H8O-H]+;108.052:[C7H8O]+;197.0792:[C10H13O4]+ UHFFFAOYSA CUJMTJOOSMTWQY 10.388180397811675 83.0851_18.6;95.0187_27.6;101.0589_13.3;107.0485_40.0;108.052_36.6;197.0792_30.6 6 21 1927 1927_CNP0266456 0.003134634821840797 0.4418500192550653 InChI=1S/C23H32O7/c1-10-11-8-12-14-21-9-28-23(27,22(14,16(10)24)17(11)25)18(26)15(21)19(2,3)7-6-13(21)30-20(4,5)29-12/h11-15,17-18,25-27H,1,6-9H2,2-5H3 1392.0;1504.0;1492.0;1504.0;1392.0;1504.0;1492.0 2 83.0851:[C]([C])C([C])([C])[C];95.0187:[C](=[C])C([C][C][O])=O;95.0854:[C]([C][C])C([C])([C])[C];101.0589:C([C])([C])(O[C])O[C];107.0851:[C]1[C][C][C][C]C1([C])[C];121.0361:C1(=[C])[C][C]([C]([C])C1=O)[O];197.0792:C(=[C])([C]([C][C]OC([C])([C])[O])[C][O])[C]=O 420.2148033639999 CNP0210896 C23H32O7 83.0851:[C6H11]+;95.0187:[C5H4O2-H]+;95.0854:[C7H12-H]+;101.0589:[C5H8O2]+H+;107.0851:[C8H12-H]+;121.0361:[C7H6O2-H]+;197.0792:[C10H14O4-H]+ UHFFFAOYSA ZMQMQOGLLZCWSG 10.285758831143015 83.0851_18.6;95.0187_27.6;95.0854_43.3;101.0589_13.3;107.0851_24.3;121.0361_16.3;197.0792_30.6 7 21 1927 1927_CNP0210896 0.003242274048209166 0.4393801373506334 InChI=1S/C24H28N4O3/c1-2-31-18-11-9-17(10-12-18)26-23(29)8-5-14-25-24(30)28-15-13-20-19-6-3-4-7-21(19)27-22(20)16-28/h3-4,6-7,9-12,27H,2,5,8,13-16H2,1H3,(H,25,30)(H,26,29) 1731.0;2141.0;653.0;665.0;1730.0 2 91.0541:[c][c][c][c][c][C][C];107.0485:[c]1[c][c][c][c]c1O[C];108.052:[c]1[c]c([c][c]c1[O])[N];121.0361:[C]1[C][c][c][C]N1C(=[N])[O];197.0792:[c]1[c][c]c(c2[C][C]N([C][c]2)C(=[N])[O])[c][c]1 420.216140756 CNP0310650 C24H28N4O3 91.0541:[C7H7]+;107.0485:[C7H6O]+H+;108.052:[C6H5NO]+H+;121.0361:[C6H7N2O-2H]+;197.0792:[C12H11N2O-2H]+ UHFFFAOYSA OCYAWFWPBWXEEO 10.228262829098655 91.0541_20.3;107.0485_40.0;108.052_36.6;121.0361_16.3;197.0792_30.6 5 21 1927 1927_CNP0310650 0.0021210418651629506 0.4350068221138337 InChI=1S/C23H32O7/c1-20-15(13-8-19(27)30-11-13)4-7-23(20,29)16-3-6-22(28)10-14(25)2-5-21(22,12-24)17(16)9-18(20)26/h8,12,14-18,25-26,28-29H,2-7,9-11H2,1H3 1144.0;796.0;1044.0;1516.0;1416.0 2 95.0187:C1(=[C]C(=O)O[C]1)[C];101.0589:[C]([C])([C][C]([C])[O])[O];107.0485:[C][C][C]C(=[C][C]=O)[C];108.052:[C][C][C]C(=[C][C]=O)[C];197.0792:[C]1[C][C](C2=[C]C(=O)O[C]2)[C]([C][O])[C]1[O] 420.2148033639999 CNP0409535 C23H32O7 95.0187:[C5H4O2-H]+;101.0589:[C5H9O2]+;107.0485:[C7H8O-H]+;108.052:[C7H8O]+;197.0792:[C10H11O4+H]+H+ UHFFFAOYSA FMCCZSFBYFYVDN 10.126457094442076 95.0187_27.6;101.0589_13.3;107.0485_40.0;108.052_36.6;197.0792_30.6 5 21 1927 1927_CNP0409535 0.002985292025298128 0.4266071925368163 InChI=1S/C24H28N4O3/c1-5-27(6-2)18-9-7-17(8-10-18)25-23-15-20-19-14-22(31-4)21(30-3)13-16(19)11-12-28(20)24(29)26-23/h7-10,13-15H,5-6,11-12H2,1-4H3,(H,25,26,29) 2242.0;1058.0;1324.0;1256.0;1920.0;1001.0 2 95.0187:[c]1[c][c]nc(n1)=O;101.0589:c([c])([c]O[C])O[C];107.0485:[c]1[c][c]c([c][c]1)O[C];108.052:c([C])([c])[c][c][c]O[C];121.0361:[C]([C])n1[c][c][c]nc1=O;197.0792:[C]([C][c][c]c([c]O[C])O[C])nc([n])=O 420.216140756 CNP0129636 C24H28N4O3 95.0187:[C4HN2O+H]+H+;101.0589:[C5H7O2+H]+H+;107.0485:[C7H4O+2H]+H+;108.052:[C7H7O]+H+;121.0361:[C6H5N2O]+;197.0792:[C9H11N2O3+H]+H+ UHFFFAOYSA FRBWKKDEUMLFGH 9.930923405780488 95.0187_27.6;101.0589_13.3;107.0485_40.0;108.052_36.6;121.0361_16.3;197.0792_30.6 6 21 1927 1927_CNP0129636 0.0020889495072227596 0.424057550056819 InChI=1S/C23H32O7/c1-10-7-15(25)20(28)22(5)14(10)9-21(4)23(6)13(8-16(26)30-21)11(2)18(29-12(3)24)17(27)19(22)23/h10-11,13-15,18-19,25H,7-9H2,1-6H3 1392.0;1392.0;1492.0;1504.0;696.0;1592.0 2 83.0851:[C]([C])[C]([C])[C][C];95.0187:[C]([C]=O)[C]([C])[C]=O;95.0854:[C]([C])([C])[C][C][C][C];101.0589:[C]([C])[C]OC([C])=O;108.052:[C]([C])[C]([C])[C]([C])[C]=O;197.0792:[C]([C])[C](C([C][C]([C])[C]=O)=O)OC([C])=O 420.214803364 CNP0178333 C23H32O7 83.0851:[C6H10]+H+;95.0187:[C5H4O2-H]+;95.0854:[C7H12-H]+;101.0589:[C5H8O2]+H+;108.052:[C7H10O-2H]+;197.0792:[C10H12O4]+H+ UHFFFAOYSA DZLOCFUAYHTQEF 9.871570669530518 83.0851_18.6;95.0187_27.6;95.0854_43.3;101.0589_13.3;108.052_36.6;197.0792_30.6 6 21 1927 1927_CNP0178333 0.0024021099790228965 0.4123475629325547 InChI=1S/C23H32O7/c1-19-5-4-17-20(13-24)6-2-15(25)11-21(20,27)8-9-22(17,28)23(19,29)7-3-16(19)14-10-18(26)30-12-14/h10,13,15-17,25,27-29H,2-9,11-12H2,1H3 1392.0;796.0;1392.0;1516.0;1416.0 2 95.0187:C1(=[C]C(=O)O[C]1)[C];101.0589:[C]([C])([C][C]([C])[O])[O];107.0485:[C][C][C]C(=[C][C]=O)[C];108.052:[C][C][C]C(=[C][C]=O)[C];197.0792:[C]([C][C]C1=[C]C(=O)O[C]1)[C]([C]([C])[O])[O] 420.2148033639999 CNP0132621 C23H32O7 95.0187:[C5H4O2-H]+;101.0589:[C5H9O2]+;107.0485:[C7H8O-H]+;108.052:[C7H8O]+;197.0792:[C10H12O4]+H+ UHFFFAOYSA QEEDOPNTJTXXMG 9.598975675240288 95.0187_27.6;101.0589_13.3;107.0485_40.0;108.052_36.6;197.0792_30.6 5 21 1927 1927_CNP0132621 0.003090162377841453 0.4110435829158377 InChI=1S/C23H32O7/c1-12-14-5-6-15-22(9-14,17(12)25)19(27)30-16-7-8-20(3,10-28-13(2)24)21(4)18(26)29-11-23(15,16)21/h12,14-16,18,26H,5-11H2,1-4H3 1392.0;1504.0;1492.0;696.0;1492.0;1492.0;1392.0;1604.0 2 83.0851:[C][C][C]([C])[C][C];95.0187:[C]([C])C([C][C]=O)=O;95.0854:[C]([C][C]([C])[C][C])[C];101.0589:C([C])(=O)O[C][C][C];107.0485:[C]1([C])[C][C][C]([C])C1=O;107.0851:[C]1[C][C]([C][C][C]1)[C][C];108.052:[C]1([C])[C][C][C]([C])C1=O;121.0361:[C]1([C])[C][C][C](C1=O)[C]=O 420.214803364 CNP0182110 C23H32O7 83.0851:[C6H11]+;95.0187:[C5H4O2-H]+;95.0854:[C7H12-H]+;101.0589:[C5H8O2]+H+;107.0485:[C7H8O-H]+;107.0851:[C8H12-H]+;108.052:[C7H8O]+;121.0361:[C7H7O2-2H]+ UHFFFAOYSA HSDZAZXJYFDPOV 9.568620524424198 83.0851_18.6;95.0187_27.6;95.0854_43.3;101.0589_13.3;107.0485_40.0;107.0851_24.3;108.052_36.6;121.0361_16.3 8 21 1927 1927_CNP0182110 0.002663757111597946 0.4076170094273092 InChI=1S/C23H32O7/c1-21-5-4-14-15(3-2-13-7-17(25)18(26)9-22(13,14)11-24)23(21,29)19(27)8-16(21)12-6-20(28)30-10-12/h6,11,13-19,25-27,29H,2-5,7-10H2,1H3 696.0;796.0;1392.0;1056.0 2 95.0187:C1(=[C]C(=O)O[C]1)[C];101.0589:[C]([C])[C][C]([C][O])[O];121.0361:C1(=[C]C(=O)O[C]1)[C][C][C];197.0792:C1(=[C]C(=O)O[C]1)[C]2[C][C]([C]([C]2[C])[O])[O] 420.2148033639999 CNP0294095 C23H32O7 95.0187:[C5H4O2-H]+;101.0589:[C5H9O2]+;121.0361:[C7H5O2]+;197.0792:[C10H12O4]+H+ UHFFFAOYSA ABCAZQRYFPNKMH 9.488853845722646 95.0187_27.6;101.0589_13.3;121.0361_16.3;197.0792_30.6 4 21 1927 1927_CNP0294095 0.002949524610047583 0.4064142117971601 InChI=1S/C23H32O7/c1-20-6-3-16-17(23(20,29)9-5-15(20)13-10-18(25)30-12-13)4-7-21(28)11-14(24)2-8-22(16,21)19(26)27/h10,14-17,24,28-29H,2-9,11-12H2,1H3,(H,26,27) 1492.0;796.0;1392.0;1516.0;1416.0 2 95.0187:C1(=[C]C(=O)O[C]1)[C];101.0589:[C]([C])([C][C]([C])[O])[O];107.0485:[C][C][C]C(=[C][C]=O)[C];108.052:[C][C][C]C(=[C][C]=O)[C];197.0792:[C]1[C][C][C]C([C])(C(=O)[O])C1([C][C][O])[O] 420.214803364 CNP0370873 C23H32O7 95.0187:[C5H4O2-H]+;101.0589:[C5H9O2]+;107.0485:[C7H8O-H]+;108.052:[C7H8O]+;197.0792:[C10H14O4-H]+ UHFFFAOYSA XJIILRFVONGQOG 9.460854104164998 95.0187_27.6;101.0589_13.3;107.0485_40.0;108.052_36.6;197.0792_30.6 5 21 1927 1927_CNP0370873 0.0029629691410845115 0.4051514249814369 InChI=1S/C23H32O7/c1-21-5-4-14-15(3-2-13-7-16(25)17(26)8-22(13,14)11-24)23(21,29)9-18(27)20(21)12-6-19(28)30-10-12/h6,11,13-18,20,25-27,29H,2-5,7-10H2,1H3 696.0;796.0;1392.0;1156.0 2 95.0187:C1(=[C]C(=O)O[C]1)[C];101.0589:[C]([C])[C][C]([C][O])[O];121.0361:C1(=[C]C(=O)O[C]1)[C][C][C];197.0792:C1(=[C]C(=O)O[C]1)[C]2[C]([C][C]([C]2[C])[O])[O] 420.2148033639999 CNP0236827 C23H32O7 95.0187:[C5H4O2-H]+;101.0589:[C5H9O2]+;121.0361:[C7H6O2-H]+;197.0792:[C10H12O4]+H+ UHFFFAOYSA HMPKLQSTGKMRSG 9.431457883556986 95.0187_27.6;101.0589_13.3;121.0361_16.3;197.0792_30.6 4 21 1927 1927_CNP0236827 0.003149616673925458 0.4051514249814369 InChI=1S/C23H32O7/c1-20-5-3-15-16(4-7-22(28)9-14(25)2-6-21(15,22)12-24)23(20,29)10-17(26)19(20)13-8-18(27)30-11-13/h8,12,14-17,19,25-26,28-29H,2-7,9-11H2,1H3 696.0;796.0;1392.0;1156.0 2 95.0187:C1(=[C]C(=O)O[C]1)[C];101.0589:[C]([C])([C][C]([C])[O])[O];121.0361:C1(=[C]C(=O)O[C]1)[C][C][C];197.0792:C1(=[C]C(=O)O[C]1)[C]2[C]([C][C]([C]2[C])[O])[O] 420.2148033639999 CNP0243749 C23H32O7 95.0187:[C5H4O2-H]+;101.0589:[C5H9O2]+;121.0361:[C7H6O2-H]+;197.0792:[C10H12O4]+H+ UHFFFAOYSA LKRKDJSHACERQF 9.431457883556986 95.0187_27.6;101.0589_13.3;121.0361_16.3;197.0792_30.6 4 21 1927 1927_CNP0243749 0.003121763323033233 0.4042863281645951 InChI=1S/C24H28N4O3/c1-27-22(13-21(26-27)23-8-5-11-30-23)20-15-28-10-9-17(20)12-18(28)14-25-24(29)16-31-19-6-3-2-4-7-19/h2-8,11,13,17-18,20H,9-10,12,14-16H2,1H3,(H,25,29) 2037.0;348.0;348.0;1325.0;1918.0 2 95.0187:[c]([c])[c]O[C][C][O];107.0485:[c]1[c][c][c]c([c]1)O[C];108.052:[c]1[c][c][c]c([c]1)O[C];121.0361:[c]1[c][c]oc1-[c]nn[C];129.0182:[c]1[c][c]oc1-c([c][c][C])[n] 420.216140756 CNP0010997 C24H28N4O3 95.0187:[C5H5O2-2H]+;107.0485:[C7H7O]+;108.052:[C7H7O]+H+;121.0361:[C6H6N2O-H]+;129.0182:[C8H5NO-2H]+ UHFFFAOYSA OXIDHOULQJVSBR 9.411319427438718 95.0187_27.6;107.0485_40.0;108.052_36.6;121.0361_16.3;129.0182_14.7 5 21 1927 1927_CNP0010997 0.002061794486303385 0.3866428317541567 InChI=1S/C24H28N4O3/c1-27-22(13-21(26-27)23-4-3-11-31-23)20-15-28-10-9-17(20)12-18(28)14-25-24(29)16-5-7-19(30-2)8-6-16/h3-8,11,13,17-18,20H,9-10,12,14-15H2,1-2H3,(H,25,29) 348.0;348.0;665.0;1918.0 2 107.0485:[c]1[c][c][c][c]c1O[C];108.052:[c]1[c][c][c][c]c1O[C];121.0361:[c]1[c]c([c][c]c1[O])[C]=O;129.0182:[c]1[c][c]oc1-c([c][c][C])[n] 420.216140756 CNP0377938 C24H28N4O3 107.0485:[C7H7O]+;108.052:[C7H7O]+H+;121.0361:[C7H4O2]+H+;129.0182:[C8H5NO-2H]+ UHFFFAOYSA LNFZAYRNXSIKEL 9.000599180505455 107.0485_40.0;108.052_36.6;121.0361_16.3;129.0182_14.7 4 21 1927 1927_CNP0377938 0.0020346715580715044 0.3763553111907756 InChI=1S/C23H32O7/c1-12(24)30-17-6-8-21(2,3)23(27)11-15(25)19-14(22(17,23)4)10-16-13(7-9-29-16)18(19)20(26)28-5/h7,9,14-15,17-19,25,27H,6,8,10-11H2,1-5H3 1492.0;1056.0;696.0;1056.0;1256.0 2 83.0851:[C]([C][C])[C]([C])[C];101.0589:[C][C][C]OC([C])=O;121.0361:[c]1[c]c(c([C])o1)[C][C]=O;135.0033:[c]1[c]c(c([C])o1)[C]C(=O)[O];197.0792:[c]1[c]c(c([C])o1)[C]([C][C][O])C(=O)O[C] 420.214803364 CNP0124980 C23H32O7 83.0851:[C6H11]+;101.0589:[C5H8O2]+H+;121.0361:[C7H4O2]+H+;135.0033:[C7H5O3-2H]+;197.0792:[C10H11O4+H]+H+ UHFFFAOYSA SSVDXCWSMBMTOV 8.761117567120532 83.0851_18.6;101.0589_13.3;121.0361_16.3;135.0033_13.7;197.0792_30.6 5 21 1927 1927_CNP0124980 0.0021187081057407043 0.3637865928735057 InChI=1S/C23H32O7/c1-16(13-17(2)14-18-10-6-4-7-11-18)9-5-3-8-12-19(21(26)27)23(30,22(28)29)15-20(24)25/h4,6-7,10-11,13,17,19,30H,3,5,8-9,12,14-15H2,1-2H3,(H,24,25)(H,26,27)(H,28,29) 696.0;348.0;796.0;696.0;896.0;1572.0 2 83.0851:[C]([C])[C]C([C])=[C];91.0541:[c]1[c][c][c]c([c]1)[C];95.0854:[C]([C])C([C])=[C][C][C];101.0589:[C]([C])[C][C]C(=O)[O];107.0851:[c]1[c][c][c]c([c]1)[C][C];135.1191:[C]([C])C([C])=[C][C]([C])[C][c][c] 420.214803364 CNP0119551 C23H32O7 83.0851:[C6H10]+H+;91.0541:[C7H7]+;95.0854:[C7H12-H]+;101.0589:[C5H8O2]+H+;107.0851:[C8H8+2H]+H+;135.1191:[C10H15]+ UHFFFAOYSA NLNJIEVMUWDLAZ 8.468532301093012 83.0851_18.6;91.0541_20.3;95.0854_43.3;101.0589_13.3;107.0851_24.3;135.1191_21.0 6 21 1927 1927_CNP0119551 0.0021633054943485494 0.3612124330662639 InChI=1S/C23H32O7/c1-12(24)30-16-11-23(27)21(2,3)8-6-17(25)22(23,4)14-10-15-13(7-9-29-15)18(19(14)16)20(26)28-5/h7,9,14,16-19,25,27H,6,8,10-11H2,1-5H3 1492.0;1156.0;1492.0;1056.0;1256.0 2 83.0851:[C]([C][C])[C]([C])[C];101.0589:C([C])(=O)O[C]([C])[C];121.0361:[c]1[c]c(c([C])o1)[C][C]=O;135.0033:[c]1[c]c(c([C])o1)[C]C(=O)[O];197.0792:C([C])(=O)O[C]([C])[C]([C][C])[C]C(=O)O[C] 420.2148033639999 CNP0398866 C23H32O7 83.0851:[C6H9+H]+H+;101.0589:[C5H7O2+H]+H+;121.0361:[C7H4O2]+H+;135.0033:[C7H5O3-2H]+;197.0792:[C10H14O4-H]+ UHFFFAOYSA UQNOSWRXLARWGA 8.408608829742372 83.0851_18.6;101.0589_13.3;121.0361_16.3;135.0033_13.7;197.0792_30.6 5 21 1927 1927_CNP0398866 0.0020991382151073264 0.3508100301767579 InChI=1S/C24H28N4O3/c1-31-19-6-4-16(5-7-19)13-27-22-12-23(30)21(15-29)20(22)11-18-8-10-26-24(28-18)17-3-2-9-25-14-17/h2-10,14,20-23,27,29-30H,11-13,15H2,1H3 765.0;1001.0;348.0;348.0 2 91.0541:[c]1[c]c([c][c][c]1)[C];101.0589:[C]([C][O])[C]([C][C])[O];107.0485:[c]1[c][c][c][c]c1O[C];108.052:[c]1[c][c][c][c]c1O[C] 420.2161407560001 CNP0023096 C24H28N4O3 91.0541:[C7H5+H]+H+;101.0589:[C5H9O2]+;107.0485:[C7H7O]+;108.052:[C7H7O]+H+ UHFFFAOYSA JKFJTWWPPWVLKA 8.166452888307235 91.0541_20.3;101.0589_13.3;107.0485_40.0;108.052_36.6 4 21 1927 1927_CNP0023096 0.0019877990265151036 0.3505001072157223 InChI=1S/C23H32O7/c1-13(2)11-29-21(26)19-17(25)10-23(5,28)20(22(27)30-12-14(3)4)18(19)15-6-8-16(24)9-7-15/h6-9,13-14,18-20,24,28H,10-12H2,1-5H3 1256.0;348.0;696.0;796.0;1256.0 2 91.0541:[c]1[c]c([c][c][c]1)[C];101.0589:[C]([C])([C])[C]O[C]=O;107.0485:[c]1[c]c([c][c]c1[O])[C];108.052:[c]1[c]c([c][c]c1[O])[C];141.0167:[C]([C]C([C])([C]C(=O)[O])[O])=O 420.214803364 CNP0370909 C23H32O7 91.0541:[C7H4+2H]+H+;101.0589:[C5H9O2]+;107.0485:[C7H6O]+H+;108.052:[C7H6O+H]+H+;141.0167:[C6H7O4-2H]+ UHFFFAOYSA FVYWGRKLKFZUCH 8.159238239230563 91.0541_20.3;101.0589_13.3;107.0485_40.0;108.052_36.6;141.0167_13.3 5 21 1927 1927_CNP0370909 0.0021508701328071087 0.3505001072157223 InChI=1S/C23H32O7/c1-13(2)11-29-21(26)19-17(25)10-23(5,28)20(22(27)30-12-14(3)4)18(19)15-7-6-8-16(24)9-15/h6-9,13-14,18-20,24,28H,10-12H2,1-5H3 1256.0;348.0;696.0;796.0;1256.0 2 91.0541:[c]1[c][c][c][c]c1[C];101.0589:[C]([C])([C])[C]O[C]=O;107.0485:[c]1[c][c]c([c]c1[C])[O];108.052:[c]1[c][c]c([c]c1[C])[O];141.0167:[C]([C]C([C])([C]C(=O)[O])[O])=O 420.214803364 CNP0371047 C23H32O7 91.0541:[C7H4+2H]+H+;101.0589:[C5H9O2]+;107.0485:[C7H6O]+H+;108.052:[C7H6O+H]+H+;141.0167:[C6H7O4-2H]+ UHFFFAOYSA ILBYLONDTKJWFO 8.159238239230563 91.0541_20.3;101.0589_13.3;107.0485_40.0;108.052_36.6;141.0167_13.3 5 21 1927 1927_CNP0371047 0.0021431544315753336 0.3263215212388627 InChI=1S/C23H32O7/c1-14(2)9-20(24)27-11-17-7-8-18(19(10-17)30-22(26)16(5)6)23(13-29-23)12-28-21(25)15(3)4/h7-8,10,14-16H,9,11-13H2,1-6H3 1572.0;1672.0;348.0;1772.0 2 95.0187:c([c])([c])[C]O[C]=O;101.0589:[C]([C])([C])C(=O)O[C];121.0361:[c][c]c([c])[C]OC([C])=O;197.0792:[C]([C])([C])C(=O)O[c][c][c][C]OC([C])=O 420.214803364 CNP0302007 C23H32O7 95.0187:[C5H4O2-H]+;101.0589:[C5H9O2]+;121.0361:[C7H7O2-2H]+;197.0792:[C10H12O4]+H+ UHFFFAOYSA XERRCUMMXNJCFB 7.596388644575526 95.0187_27.6;101.0589_13.3;121.0361_16.3;197.0792_30.6 4 21 1927 1927_CNP0302007 0.0019975143402830475 0.3248114970745883 InChI=1S/C23H32O7/c1-26-19-7-6-15(10-20(19)27-2)8-17(13-24)18(14-25)9-16-11-21(28-3)23(30-5)22(12-16)29-4/h6-7,10-12,17-18,24-25H,8-9,13-14H2,1-5H3 1784.0;796.0;808.0;908.0;808.0 2 95.0187:c([c])(c([c])O[C])[O];101.0589:[C]([C])([C][O])[C][C][O];107.0485:[c]1[c][c][c]c([c]1)O[C];108.052:[c]1[c][c][c]c([c]1)O[C];121.0361:[c]1[c][c][c]c(c1[O])O[C] 420.2148033639999 CNP0176977 C23H32O7 95.0187:[C5H5O2-2H]+;101.0589:[C5H10O2-H]+;107.0485:[C7H5O+H]+H+;108.052:[C7H5O+2H]+H+;121.0361:[C7H6O2-H]+ UHFFFAOYSA SVRVYSPHALZKSA 7.561237023649695 95.0187_27.6;101.0589_13.3;107.0485_40.0;108.052_36.6;121.0361_16.3 5 21 1927 1927_CNP0176977 0.0019687118217906197 0.3215234607574509 InChI=1S/C23H32O7/c1-11-13-8-14(30-12(2)24)17-22-7-5-6-21(3,20(27)29-10-22)15(22)9-16(28-4)23(17,18(11)25)19(13)26/h11,13-17,19,26H,5-10H2,1-4H3 1144.0;1392.0;1492.0;1392.0 2 83.0851:[C]([C])[C]([C])[C][C];95.0854:[C]([C][C])[C]([C])[C][C];101.0589:[C]([C])([C][C][O])O[C];197.0792:C([C])(=O)O[C]1[C][C]2[C]C([C]([C]1)[C]2[O])=O 420.214803364 CNP0359172 C23H32O7 83.0851:[C6H10]+H+;95.0854:[C7H12-H]+;101.0589:[C5H8O2]+H+;197.0792:[C10H11O4+H]+H+ UHFFFAOYSA CLHJKAKUPHXTIL 7.484695330513338 83.0851_18.6;95.0854_43.3;101.0589_13.3;197.0792_30.6 4 21 1927 1927_CNP0359172 0.0024108697448482603 0.2551946878544008 InChI=1S/C21H32N4O3S/c1-29(27,28)22-9-19-8-16-5-6-24(19)14-18(16)13-23-10-15-7-17(12-23)20-3-2-4-21(26)25(20)11-15/h2-4,15-19,22H,5-14H2,1H3 820.0;1406.0;1263.0;696.0 2 90.9771:[N]([C])[S](=O)=O;91.0541:[c]([c][c])[c][C]([C])[C];107.0485:[c]([c][c]c=O)[c][C][C];108.052:[c]1[c][c]c(n([C])[c]1)=O 420.219511884 CNP0021862 C21H32N4O3S 90.9771:[CH3NO2S-2H]+;91.0541:[C7H8-H]+;107.0485:[C7H6O]+H+;108.052:[C6H5NO]+H+ UHFFFAOYSA DQQSABCVPVZWAZ 5.940637999030928 90.9771_26.3;91.0541_20.3;107.0485_40.0;108.052_36.6 4 21 1927 1927_CNP0021862 0.001848243115669081 0.2321896438820475 InChI=1S/C23H32O7/c1-20-10-17(26)19-16(3-6-22(28)9-14(25)2-5-21(19,22)12-24)23(20,29)7-4-15(20)13-8-18(27)30-11-13/h8,12,14-17,19,25-26,28-29H,2-7,9-11H2,1H3 796.0;1044.0;1516.0;1416.0 2 95.0187:C1(=[C]C(=O)O[C]1)[C];101.0589:[C]([C])([C][C]([C])[O])[O];107.0485:[C][C][C]C(=[C][C]=O)[C];108.052:[C][C][C]C(=[C][C]=O)[C] 420.2148033639999 CNP0264363 C23H32O7 95.0187:[C5H4O2-H]+;101.0589:[C5H9O2]+;107.0485:[C7H8O-H]+;108.052:[C7H8O]+ UHFFFAOYSA QOACIQGUSJYCHL 5.405107108711174 95.0187_27.6;101.0589_13.3;107.0485_40.0;108.052_36.6 4 21 1927 1927_CNP0264363 0.002784263432211497 0.2206849038696915 InChI=1S/C26H29FN2O2/c1-19-17-29(16-15-26(19,24(30)31)21-5-3-2-4-6-21)23-11-13-25(18-28,14-12-23)20-7-9-22(27)10-8-20/h2-10,19,23H,11-17H2,1H3,(H,30,31) 1244.0;348.0;1101.0;1044.0 2 91.0541:[c]1[c][c][c]c([c]1)[C];95.0187:[c]1[c][c][c][c]c1F;101.0589:[C]([C])([C])[C]C(=O)[O];121.0361:[c]1[c]c([c][c]c1F)[C][C] 420.221306388 CNP0348444 C26H29FN2O2 91.0541:[C7H4+2H]+H+;95.0187:[C6H4F]+;101.0589:[C5H7O2+H]+H+;121.0361:[C8H6F]+ UHFFFAOYSA ZCGOMHNNNFPNMX 5.137290030460047 91.0541_20.3;95.0187_27.6;101.0589_13.3;121.0361_16.3 4 21 1927 1927_CNP0348444 0.001792877071448595 0.1653677108211737 InChI=1S/C24H28N4O3/c29-21-12-19(18-5-6-22(26-15-18)28-7-9-31-10-8-28)23(24(21)30)27-14-16-11-17-3-1-2-4-20(17)25-13-16/h1-6,11,13,15,19,21,23-24,27,29-30H,7-10,12,14H2 1201.0;2089.0;653.0;2089.0 2 91.0541:[C]([C][O])([C][N])[O];95.0187:[C]([C][N][c]n[c])[O];101.0589:[C]1[C][C]([C]([C]1)[O])[O];121.0361:[c]([c])c(n[c])[N][C][C][O] 420.216140756 CNP0085767 C24H28N4O3 91.0541:[C3H6NO2+2H]+H+;95.0187:[C4H5N2O-2H]+;101.0589:[C5H8O2]+H+;121.0361:[C6H7N2O-2H]+ UHFFFAOYSA SHRMLJMUWRQOBE 3.849569577551384 91.0541_20.3;95.0187_27.6;101.0589_13.3;121.0361_16.3 4 21 1927 1927_CNP0085767 0.0017002261647528119 0.1110064121939388 InChI=1S/C25H29N3OS/c1-26-10-8-20(9-11-26)27-14-17-12-19(16-27)25-21(6-7-24(29)28(25)15-17)23-13-18-4-2-3-5-22(18)30-23/h2-7,13,17,19-20H,8-12,14-16H2,1H3/p+1 1285.0;1144.0 2 91.0541:[c]1[c][c]c([c])[c][c]1;108.052:[c]1[c][c][c]n([C])c1=O 420.21041000009 CNP0029538 C25H30N3OS+ 91.0541:[C7H5+H]+H+;108.052:[C6H4NO+H]+H+ UHFFFAOYSA PDEJOTMMAUQRTR 2.584101244269027 91.0541_20.3;108.052_36.6 2 21 1927 1927_CNP0029538 0.0016224901139941955 1.0 InChI=1S/C27H43NO/c1-17-5-10-25(28-16-17)18(2)26(3)14-12-22-21-7-6-19-15-20(29)11-13-27(19,4)24(21)9-8-23(22)26/h6,8,17-18,20-22,24-25,28-29H,5,7,9-16H2,1-4H3 753.0;1158.0;696.0;1144.0;348.0;348.0;1156.0;1056.0;1044.0;1144.0;1156.0;1044.0;348.0;1244.0;1044.0;1044.0;1156.0;1044.0;1044.0;1492.0;1156.0;1056.0;1492.0;1244.0;1408.0;1492.0;1156.0;1044.0;960.0;1156.0;708.0;696.0;796.0;696.0;360.0;348.0;348.0 2 55.0543:[C]([C])([C])[C];81.0693:[C]([C][C]([C])[C])[C];84.0802:[C]1[C][C][C][N][C]1;95.0854:[C]1[C][C]C(=[C])[C]1[C];98.0964:[C]1[C][C]([C])[C][N][C]1;99.0995:[C]1[C][C]([C])[C][N][C]1;105.0697:[C]1[C][C][C]C(=[C])[C]1[C];106.0716:[C]1[C][C][C]C(=[C])[C]1[C];107.0849:[C][C]=C1[C][C][C][C]1[C];109.1012:[C][C]=C1[C][C][C][C]1[C];119.0867:[C][C]=C1[C][C][C][C][C]1[C];121.1007:[C]1[C][C]C(=[C])C1([C])[C][C];126.1275:[C]1[C][C]([C])[C][N][C]1[C][C];131.0852:[C]1[C]=C2[C]([C][C][C]2[C])[C][C]1;133.1021:[C]1[C]=C2[C]([C][C][C]2[C])[C][C]1;135.1167:[C][C]=C1[C][C][C]C1([C])[C][C];145.1008:[C]1[C]=C2[C][C][C][C]C2([C])[C][C]1;147.1164:[C]1[C]=C2[C]([C][C][C]2[C])[C]([C])[C]1;148.1188:[C]1[C]=C2[C]([C][C][C]2[C])[C]([C])[C]1;157.1017:[C]1[C]=[C]C([C])([C])[C]2[C][C]=[C][C][C]12;159.1165:[C]1[C]=C2[C][C][C][C]C2([C])[C]([C])[C]1;160.1192:[C]1[C]=C2[C][C][C][C]C2([C])[C]([C])[C]1;171.1175:[C]1[C]=C([C])C([C])([C])[C]2[C][C]=[C][C][C]12;173.1321:[C]1[C]=C2[C]([C][C]C2([C])[C][C])[C]([C])[C]1;175.1105:[C]1[C]=C2[C][C]([C][C][C]2[C]([C][C])[C]1)[O];185.1341:[C]1[C]=[C]C([C])([C])[C]2[C][C]=[C][C]([C][C])[C]12;197.1281:[C]1[C]=C2[C][C][C][C]C2([C])[C]3[C][C]=[C][C][C]13;199.1473:[C]1[C]=[C][C]([C])[C]2[C][C]=C3[C]([C][C][C]3[C])[C]12;206.1883:[C]1[C][C]([C])[C][N][C]1[C]([C])C2([C])[C][C][C][C]2;211.1452:[C]1[C]=C2[C][C][C][C]C2([C])[C]3[C][C]=[C][C]([C])[C]13;253.1953:[C]1[C]=C2[C][C][C][C]C2([C])[C]3[C][C]=C4[C]([C][C][C]4[C])[C]13;260.2372:[C]1[C]=C2[C]([C][C]C2([C])[C]([C])[C]3[C][C][C]([C])[C][N]3)[C][C]1;327.2932:[C]1[C]=[C][C]([C])[C]2[C][C]=C3[C]([C][C]C3([C])[C]([C])[C]4[C][C][C]([C])[C][N]4)[C]12;339.2913:[C]1[C]=[C]C([C])([C])[C]2[C][C]=C3[C]([C][C]C3([C])[C]([C])[C]4[C][C][C]([C])[C][N]4)[C]12;380.3334:[C]1[C]=C2[C][C][C][C]C2([C])[C]3[C][C]=C4[C]([C][C]C4([C])[C]([C])[C]5[C][C][C]([C])[C][N]5)[C]13;382.311:[C]1[C]=C2[C][C]([C][C]C2([C])[C]3[C][C]=C4[C]([C][C]C4([C])[C]([C])[C]5[C][C][C][C][N]5)[C]13)[O];383.3154:[C]1[C]=C2[C][C]([C][C]C2([C])[C]3[C][C]=C4[C]([C][C]C4([C])[C]([C])[C]5[C][C][C][C][N]5)[C]13)[O] 397.33446499600007 CNP0238639 C27H43NO 55.0543:[C4H8-H]+;81.0693:[C6H11-2H]+;84.0802:[C5H9N]+H+;95.0854:[C7H9+H]+H+;98.0964:[C6H12N]+;99.0995:[C6H12N]+H+;105.0697:[C8H10-H]+;106.0716:[C8H10]+;107.0849:[C8H11]+;109.1012:[C8H11+H]+H+;119.0867:[C9H12-H]+;121.1007:[C9H13]+;126.1275:[C8H16N]+;131.0852:[C10H13-2H]+;133.1021:[C10H13]+;135.1167:[C10H15]+;145.1008:[C11H14-H]+;147.1164:[C11H15]+;148.1188:[C11H15]+H+;157.1017:[C12H14-H]+;159.1165:[C12H16-H]+;160.1192:[C12H16]+;171.1175:[C13H16-H]+;173.1321:[C13H19-2H]+;175.1105:[C12H16O-H]+;185.1341:[C14H18-H]+;197.1281:[C15H18-H]+;199.1473:[C15H19]+;206.1883:[C14H24N]+;211.1452:[C16H20-H]+;253.1953:[C19H25]+;260.2372:[C18H29N]+H+;327.2932:[C23H35N+H]+H+;339.2913:[C24H37N]+;380.3334:[C27H41N]+H+;382.311:[C26H40NO]+;383.3154:[C26H40NO]+H+ UHFFFAOYSA PAKZQLJDHCBPOR 231.6950661847953 55.0543_11.0;81.0693_27.5;84.0802_27.5;95.0854_30.0;98.0964_999.0;99.0995_79.9;105.0697_35.0;106.0716_11.2;107.0849_27.5;109.1012_40.0;119.0867_19.5;121.1007_32.5;126.1275_79.9;131.0852_20.2;133.1021_30.0;135.1167_12.7;145.1008_45.0;147.1164_42.5;148.1188_15.2;157.1017_37.5;159.1165_42.5;160.1192_13.2;171.1175_10.7;173.1321_30.0;175.1105_21.7;185.1341_16.7;197.1281_12.0;199.1473_11.2;206.1883_13.0;211.1452_10.7;253.1953_35.0;260.2372_15.5;327.2932_24.5;339.2913_13.0;380.3334_19.5;382.311_54.9;383.3154_21.2 37 39 601 601_CNP0238639 1.0 0.9953245969138 InChI=1S/C27H43NO/c1-16-5-10-26(28-15-16)18(3)21-8-9-22-23-7-6-19-13-20(29)11-12-27(19,4)25(23)14-24(22)17(21)2/h6,16,18,20-23,25-26,28-29H,5,7-15H2,1-4H3 753.0;1158.0;696.0;1144.0;348.0;348.0;1156.0;1056.0;1044.0;1144.0;1156.0;1044.0;348.0;1244.0;1044.0;1044.0;1156.0;1044.0;1044.0;1856.0;1156.0;1056.0;1492.0;1244.0;1520.0;1320.0;1244.0;1044.0;1144.0;1156.0;708.0;696.0;796.0;696.0;360.0;348.0;348.0 2 55.0543:[C]([C])([C])[C];81.0693:[C]([C][C]([C])[C])[C];84.0802:[C]1[C][C][C][N][C]1;95.0854:[C]1[C][C]C([C])=[C][C]1;98.0964:[C]1[C][C]([C])[C][N][C]1;99.0995:[C]1[C][C]([C])[C][N][C]1;105.0697:[C]1[C][C][C]C(=[C])[C]1[C];106.0716:[C]1[C][C][C]C(=[C])[C]1[C];107.0849:[C]1[C][C]C([C])=C([C])[C]1;109.1012:[C]1[C][C]C([C])=C([C])[C]1;119.0867:[C][C]=C1[C][C][C][C][C]1[C];121.1007:[C]1[C][C](C([C])=[C][C]1)[C][C];126.1275:[C]1[C][C]([C])[C][N][C]1[C][C];131.0852:[C]1[C][C]C([C])=C2[C][C][C][C]12;133.1021:[C]1[C][C]C([C])=C2[C][C][C][C]12;135.1167:[C]1[C][C](C([C])=C([C])[C]1)[C][C];145.1008:[C]1[C]=C2[C][C][C][C]C2([C])[C][C]1;147.1164:[C]1[C][C]C([C])=C2[C][C][C]([C])[C]12;148.1188:[C]1[C][C]C([C])=C2[C][C][C]([C])[C]12;157.1017:[C]1[C]=C([C])C([C])([C])[C]2[C][C][C][C]12;159.1165:[C]1[C]=C2[C][C][C][C]C2([C])[C]([C])[C]1;160.1192:[C]1[C]=C2[C][C][C][C]C2([C])[C]([C])[C]1;171.1175:[C]1[C]=[C]C([C])([C])[C]2[C]C(=[C][C])[C][C]12;173.1321:[C]1[C][C](C([C])=C2[C][C][C]([C])[C]12)[C][C];183.1159:[C]1[C]=C2[C][C][C][C]C2([C])[C]3[C][C][C][C]13;185.1341:[C]1[C]=C2[C][C][C][C]C2([C])[C]3[C][C][C][C]13;197.1281:[C]1[C]=[C][C]([C])[C]2[C]C3=C([C])[C][C][C][C]3[C]12;199.1473:[C]1[C]=[C][C]([C])[C]2[C]C3=C([C])[C][C][C][C]3[C]12;206.1883:[C]1[C][C](C([C])=[C][C]1)[C]([C])[C]2[C][C][C][C][N]2;211.1452:[C]1[C]=C2[C][C][C][C]C2([C])[C]3[C]C(=[C][C])[C][C]13;253.1953:[C]1[C]=C2[C][C][C][C]C2([C])[C]3[C]C4=C([C])[C][C][C][C]4[C]13;260.2372:[C]1[C][C](C([C])=C2[C][C][C][C]12)[C]([C])[C]3[C][C][C]([C])[C][N]3;327.2932:[C]1[C]=[C][C]([C])[C]2[C]C3=C([C])[C]([C][C][C]3[C]12)[C]([C])[C]4[C][C][C]([C])[C][N]4;339.2913:[C]1[C]=[C]C([C])([C])[C]2[C]C3=C([C])[C]([C][C][C]3[C]12)[C]([C])[C]4[C][C][C]([C])[C][N]4;380.3334:[C]1[C]=C2[C][C][C][C]C2([C])[C]3[C]C4=C([C])[C]([C][C][C]4[C]13)[C]([C])[C]5[C][C][C]([C])[C][N]5;382.311:[C]1[C]=C2[C][C]([C][C]C2([C])[C]3[C]C4=C([C])[C]([C][C][C]4[C]13)[C]([C])[C]5[C][C][C][C][N]5)[O];383.3154:[C]1[C]=C2[C][C]([C][C]C2([C])[C]3[C]C4=C([C])[C]([C][C][C]4[C]13)[C]([C])[C]5[C][C][C][C][N]5)[O] 397.334464996 CNP0309945 C27H43NO 55.0543:[C4H8-H]+;81.0693:[C6H11-2H]+;84.0802:[C5H9N]+H+;95.0854:[C7H9+H]+H+;98.0964:[C6H12N]+;99.0995:[C6H12N]+H+;105.0697:[C8H10-H]+;106.0716:[C8H10]+;107.0849:[C8H11]+;109.1012:[C8H11+H]+H+;119.0867:[C9H12-H]+;121.1007:[C9H13]+;126.1275:[C8H16N]+;131.0852:[C10H13-2H]+;133.1021:[C10H13]+;135.1167:[C10H15]+;145.1008:[C11H14-H]+;147.1164:[C11H15]+;148.1188:[C11H15]+H+;157.1017:[C12H15-2H]+;159.1165:[C12H16-H]+;160.1192:[C12H16]+;171.1175:[C13H16-H]+;173.1321:[C13H19-2H]+;183.1159:[C14H17-2H]+;185.1341:[C14H17]+;197.1281:[C15H19-2H]+;199.1473:[C15H19]+;206.1883:[C14H22N+H]+H+;211.1452:[C16H20-H]+;253.1953:[C19H25]+;260.2372:[C18H29N]+H+;327.2932:[C23H35N+H]+H+;339.2913:[C24H37N]+;380.3334:[C27H41N]+H+;382.311:[C26H40NO]+;383.3154:[C26H40NO]+H+ UHFFFAOYSA NRONBQQWWDKAFT 230.61179835729763 55.0543_11.0;81.0693_27.5;84.0802_27.5;95.0854_30.0;98.0964_999.0;99.0995_79.9;105.0697_35.0;106.0716_11.2;107.0849_27.5;109.1012_40.0;119.0867_19.5;121.1007_32.5;126.1275_79.9;131.0852_20.2;133.1021_30.0;135.1167_12.7;145.1008_45.0;147.1164_42.5;148.1188_15.2;157.1017_37.5;159.1165_42.5;160.1192_13.2;171.1175_10.7;173.1321_30.0;183.1159_14.7;185.1341_16.7;197.1281_12.0;199.1473_11.2;206.1883_13.0;211.1452_10.7;253.1953_35.0;260.2372_15.5;327.2932_24.5;339.2913_13.0;380.3334_19.5;382.311_54.9;383.3154_21.2 37 39 601 601_CNP0309945 0.0502284744502859 0.9236304827115522 InChI=1S/C27H43NO/c1-18(2)20-12-13-26(4)17-21(15-19(3)24(26)16-20)25-11-10-23-9-8-22(7-6-14-29)27(23,5)28-25/h15,20,22-23,25,28-29H,1,6-14,16-17H2,2-5H3 696.0;796.0;1549.0;796.0;1101.0;1201.0;1044.0;1044.0;1144.0;1001.0;1244.0;1044.0;1044.0;1101.0;1244.0;1044.0;960.0;1244.0;1044.0;1044.0;796.0;696.0;1201.0;1001.0;796.0;1201.0;1001.0;1144.0;1201.0;1549.0;1592.0;796.0;348.0;360.0;348.0;348.0 2 55.0543:C(=[C])([C])[C];81.0693:C(=[C])([C])[C]([C])[C];84.0802:[C]([C])[C]([C]=[C])[N];95.0854:[C][C][C]([C])C(=[C])[C];98.0964:[C]1[C][C]C([C])([C]1)[N];99.0995:[C]1[C][C]C([C])([C]1)[N];105.0697:C=1([C])[C]=[C][C][C]([C])[C]1;106.0716:C=1([C])[C]=[C][C][C]([C])[C]1;107.0849:C=1([C])[C]=[C][C][C]([C])[C]1;109.1012:[C]1[C][C]([C])[C]([C])[C]1[C];117.0702:C=1([C])[C]=[C][C]C([C])([C])[C]1;119.0867:C=1([C])[C]=[C][C]C([C])([C])[C]1;121.1007:[C]1[C][C][C]C(=[C][C])[C]1[C];126.1275:[C]1[C][C]([C])C([C])([C]1[C])[N];131.0852:C=1([C])[C]=[C][C]C([C])([C])C1[C];133.1021:C=1([C])[C]=[C][C]C([C])([C])C1[C];135.1167:[C]1[C][C]([C][C][C]1[C])C(=[C])[C];145.1008:[C]1[C][C]([C]C(=[C][C])[C]1[C])[C]=[C];147.1164:[C]1[C][C]([C]C(=[C][C])[C]1[C])[C]=[C];148.1188:[C]1[C][C]([C]C(=[C][C])[C]1[C])[C]=[C];159.1165:[C]1[C][C][C]C2=C([C])[C]=[C][C]C12[C];160.1192:[C]1[C][C][C]C2=C([C])[C]=[C][C]C12[C];171.1175:[C]1[C][C][C]C2=C([C])[C]=C([C]C12[C])[C];173.1321:[C]1[C][C][C]C2=C([C])[C]=C([C]C12[C])[C];185.1341:[C]1[C][C]([C]C2=C([C])[C]=[C][C]C12[C])[C]=[C];197.1281:[C]1[C][C]([C]C2=C([C])[C]=C([C]C12[C])[C])[C]=[C];199.1473:[C]1[C][C]([C]C2=C([C])[C]=C([C]C12[C])[C])[C]=[C];206.1883:[C]([C])[C]1[C][C][C]2[C][C][C](C(=[C])[C])[N]C12[C];211.1452:[C]1[C][C]([C]C2=C([C])[C]=C([C]C12[C])[C][C])[C]=[C];253.1953:[C]([C][C])[C]C1=[C]C([C])=C2[C][C]([C][C]C2([C])[C]1)C(=[C])[C];260.2372:[C]([C])[C]1[C][C][C](C2=[C]C([C])=C([C])C([C])([C])[C]2)[N][C]1[C];327.2932:[C]([C])[C]1[C][C][C](C2=[C]C([C])=C3[C][C]([C][C]C3([C])[C]2)C(=[C])[C])[N][C]1[C];339.2913:[C]1[C][C]C2([C])[C]1[C][C][C](C3=[C]C([C])=C4[C][C]([C][C]C4([C])[C]3)C(=[C])[C])[N]2;380.3334:[C]([C][C])[C]1[C][C][C]2[C][C][C](C3=[C]C([C])=C4[C][C]([C][C]C4([C])[C]3)C(=[C])[C])[N]C12[C];382.311:[C]([C][C][O])[C]1[C][C][C]2[C][C][C](C3=[C]C([C])=C4[C][C]([C][C]C4([C])[C]3)[C]=[C])[N]C12[C];383.3154:[C]([C][C][O])[C]1[C][C][C]2[C][C][C](C3=[C]C([C])=C4[C][C]([C][C]C4([C])[C]3)[C]=[C])[N]C12[C] 397.334464996 CNP0132286 C27H43NO 55.0543:[C4H6]+H+;81.0693:[C6H10-H]+;84.0802:[C5H7N+2H]+H+;95.0854:[C7H12-H]+;98.0964:[C6H10N+H]+H+;99.0995:[C6H10N+2H]+H+;105.0697:[C8H9]+;106.0716:[C8H9]+H+;107.0849:[C8H9+H]+H+;109.1012:[C8H13]+;117.0702:[C9H11-2H]+;119.0867:[C9H11]+;121.1007:[C9H13]+;126.1275:[C8H14N+H]+H+;131.0852:[C10H13-2H]+;133.1021:[C10H13]+;135.1167:[C10H15]+;145.1008:[C11H15-2H]+;147.1164:[C11H15]+;148.1188:[C11H15]+H+;159.1165:[C12H16-H]+;160.1192:[C12H16]+;171.1175:[C13H17-2H]+;173.1321:[C13H17]+;185.1341:[C14H18-H]+;197.1281:[C15H19-2H]+;199.1473:[C15H19]+;206.1883:[C14H22N+H]+H+;211.1452:[C16H21-2H]+;253.1953:[C19H27-2H]+;260.2372:[C18H27N+2H]+H+;327.2932:[C23H35N+H]+H+;339.2913:[C24H36N]+H+;380.3334:[C27H41N]+H+;382.311:[C26H40NO]+;383.3154:[C26H40NO]+H+ UHFFFAOYSA FWQQYBHOCNJCRT 214.00062582214755 55.0543_11.0;81.0693_27.5;84.0802_27.5;95.0854_30.0;98.0964_999.0;99.0995_79.9;105.0697_35.0;106.0716_11.2;107.0849_27.5;109.1012_40.0;117.0702_10.0;119.0867_19.5;121.1007_32.5;126.1275_79.9;131.0852_20.2;133.1021_30.0;135.1167_12.7;145.1008_45.0;147.1164_42.5;148.1188_15.2;159.1165_42.5;160.1192_13.2;171.1175_10.7;173.1321_30.0;185.1341_16.7;197.1281_12.0;199.1473_11.2;206.1883_13.0;211.1452_10.7;253.1953_35.0;260.2372_15.5;327.2932_24.5;339.2913_13.0;380.3334_19.5;382.311_54.9;383.3154_21.2 36 39 601 601_CNP0132286 0.030246013274782484 0.9042978679316084 InChI=1S/C27H43NO/c1-17-5-10-25(28-16-17)18(2)22-8-9-23-21-7-6-19-15-20(29)11-13-26(19,3)24(21)12-14-27(22,23)4/h6,17-18,20-24,29H,5,7-16H2,1-4H3 753.0;1044.0;896.0;1044.0;448.0;1244.0;1156.0;1056.0;1056.0;1044.0;1156.0;1056.0;448.0;1244.0;1044.0;1156.0;1056.0;1144.0;1156.0;1056.0;1156.0;1244.0;1244.0;696.0;908.0;696.0;796.0;696.0;360.0;348.0;348.0 2 55.0543:[C]([C])([C])[C];81.0693:[C]1[C][C][C]([C])[C]1;84.0802:[C]1[C][C][C]N=[C]1;95.0854:[C]1[C][C]C([C])([C])[C]1;98.0964:[C]1[C][C]([C])[C]N=[C]1;99.0995:[C]([C])C([C][C])=N[C];105.0697:[C]1[C][C][C]C(=[C])[C]1[C];106.0716:[C]1[C][C][C]C(=[C])[C]1[C];107.0849:[C]1[C][C][C]C(=[C])[C]1[C];109.1012:[C]1[C][C]C([C])([C][C])[C]1;119.0867:[C][C]=C1[C][C][C][C][C]1[C];121.1007:[C][C]=C1[C][C][C][C][C]1[C];126.1275:[C]1[C][C]([C])[C]N=C1[C][C];133.1021:[C]1[C][C]C2([C])[C][C][C][C][C]12;135.1167:[C]1[C][C]C2([C])[C][C][C][C][C]12;145.1008:[C]1[C]=C2[C][C][C][C]C2([C])[C][C]1;147.1164:[C]1[C]=C2[C][C][C][C]C2([C])[C][C]1;148.1188:[C]1[C][C]C2([C])[C][C][C][C]([C])[C]12;159.1165:[C]1[C]=C2[C][C][C][C]C2([C])[C]([C])[C]1;160.1192:[C]1[C]=C2[C][C][C][C]C2([C])[C]([C])[C]1;173.1321:[C]1[C]=C2[C][C][C][C]C2([C])[C]([C][C])[C]1;175.1105:[C]1[C]=C2[C][C]([C][C][C]2[C]([C][C])[C]1)[O];199.1473:[C]1[C]=[C][C]([C])[C]2[C][C]C3([C])[C][C][C][C]3[C]12;206.1883:[C]1[C][C]([C]([C])C=2[C][C][C]([C])[C]N2)[C]([C])[C]1;253.1953:[C]1[C]=C2[C][C][C][C]C2([C])[C]3[C][C]C4([C])[C][C][C][C]4[C]13;260.2372:[C]1[C][C]([C]([C])C=2[C][C][C]([C])[C]N2)C3([C])[C][C][C][C][C]13;327.2932:[C]1[C]=[C][C]([C])[C]2[C][C]C3([C])[C]([C][C][C]3[C]12)[C]([C])C=4[C][C][C]([C])[C]N4;339.2913:[C]1[C]=[C]C([C])([C])[C]2[C][C]C3([C])[C]([C][C][C]3[C]12)[C]([C])C=4[C][C][C]([C])[C]N4;380.3334:[C]1[C]=C2[C][C][C][C]C2([C])[C]3[C][C]C4([C])[C]([C][C][C]4[C]13)[C]([C])C=5[C][C][C]([C])[C]N5;382.311:[C]1[C]=C2[C][C]([C][C]C2([C])[C]3[C][C]C4([C])[C]([C][C][C]4[C]13)[C]([C])C=5[C][C][C][C]N5)[O];383.3154:[C]1[C]=C2[C][C]([C][C]C2([C])[C]3[C][C]C4([C])[C]([C][C][C]4[C]13)[C]([C])C=5[C][C][C][C]N5)[O] 397.334464996 CNP0374053 C27H43NO 55.0543:[C4H8-H]+;81.0693:[C6H9]+;84.0802:[C5H7N+2H]+H+;95.0854:[C7H11]+;98.0964:[C6H10N+H]+H+;99.0995:[C6H10N+2H]+H+;105.0697:[C8H10-H]+;106.0716:[C8H10]+;107.0849:[C8H10]+H+;109.1012:[C8H13]+;119.0867:[C9H12-H]+;121.1007:[C9H12]+H+;126.1275:[C8H14N+H]+H+;133.1021:[C10H15-2H]+;135.1167:[C10H15]+;145.1008:[C11H14-H]+;147.1164:[C11H14]+H+;148.1188:[C11H17-H]+;159.1165:[C12H16-H]+;160.1192:[C12H16]+;173.1321:[C13H18-H]+;175.1105:[C12H17O-2H]+;199.1473:[C15H21-2H]+;206.1883:[C14H23N]+H+;253.1953:[C19H27-2H]+;260.2372:[C18H29N]+H+;327.2932:[C23H35N+H]+H+;339.2913:[C24H37N]+;380.3334:[C27H41N]+H+;382.311:[C26H40NO]+;383.3154:[C26H40NO]+H+ UHFFFAOYSA VRBNGKPRTHBEIQ 209.5213543611833 55.0543_11.0;81.0693_27.5;84.0802_27.5;95.0854_30.0;98.0964_999.0;99.0995_79.9;105.0697_35.0;106.0716_11.2;107.0849_27.5;109.1012_40.0;119.0867_19.5;121.1007_32.5;126.1275_79.9;133.1021_30.0;135.1167_12.7;145.1008_45.0;147.1164_42.5;148.1188_15.2;159.1165_42.5;160.1192_13.2;173.1321_30.0;175.1105_21.7;199.1473_11.2;206.1883_13.0;253.1953_35.0;260.2372_15.5;327.2932_24.5;339.2913_13.0;380.3334_19.5;382.311_54.9;383.3154_21.2 31 39 601 601_CNP0374053 0.029087653522321105 0.8847083669877949 InChI=1S/C27H43NO/c1-16-5-10-24-17(2)27(4)23-9-8-22-20(21(23)14-25(27)28(24)15-16)7-6-18-13-19(29)11-12-26(18,22)3/h6,16-17,19-25,29H,5,7-15H2,1-4H3 753.0;1349.0;1101.0;1349.0;653.0;753.0;1156.0;1056.0;1056.0;1256.0;1156.0;1056.0;653.0;1449.0;1349.0;1156.0;1056.0;1156.0;1156.0;1056.0;1156.0;1244.0;1156.0;696.0;1013.0;696.0;796.0;696.0;360.0;348.0;348.0 2 55.0543:[C]([C])([C])[C];81.0693:[C]1[C][C][C]([C])[C]1;84.0802:[C]1[C][C][C][N][C]1;95.0854:[C]1[C][C][C]([C])[C]1[C];98.0964:[C]1[C][C]([C])[C][N][C]1;99.0995:[C]1[C][C]([C])[C][N][C]1;105.0697:[C]1[C][C][C]C(=[C])[C]1[C];106.0716:[C]1[C][C][C]C(=[C])[C]1[C];107.0849:[C]1[C][C][C]C(=[C])[C]1[C];109.1012:[C]1[C][C][C]C(=[C])[C]1[C];119.0867:[C][C]=C1[C][C][C][C][C]1[C];121.1007:[C][C]=C1[C][C][C][C][C]1[C];126.1275:[C]1[C][C]([C])[C][N][C]1[C][C];133.1021:[C]1[C][C][C][C]2[C][C][C]([C])[C]12;135.1167:[C]1[C][C][C][C]2[C][C][C]([C])[C]12;145.1008:[C]1[C]=C2[C][C][C][C]C2([C])[C][C]1;147.1164:[C]1[C]=C2[C][C][C][C]C2([C])[C][C]1;148.1188:[C]1[C]=C2[C][C][C][C]C2([C])[C][C]1;159.1165:[C]1[C]=C2[C][C][C][C]C2([C])[C]([C])[C]1;160.1192:[C]1[C]=C2[C][C][C][C]C2([C])[C]([C])[C]1;173.1321:[C]1[C]=C2[C][C][C][C]C2([C])[C]([C][C])[C]1;175.1105:[C]1[C]=C2[C][C]([C][C][C]2[C]([C][C])[C]1)[O];199.1473:[C]1[C]=C2[C][C][C][C]C2([C])[C]3[C][C][C][C][C]13;206.1883:[C]1[C][C]([C])[C]N2[C]1[C]([C])C3([C])[C][C][C][C]32;253.1953:[C]1[C]=C2[C][C][C][C]C2([C])[C]3[C][C][C]4[C]([C][C][C]4[C])[C]13;260.2372:[C]1[C][C][C][C]2[C][C]3C([C])([C]([C])[C]4[C][C][C]([C])[C]N43)[C]12;327.2932:[C]1[C]=[C][C]([C])[C]2[C][C][C]3[C]([C][C]4C3([C])[C]([C])[C]5[C][C][C]([C])[C]N54)[C]12;339.2913:[C]1[C]=[C]C([C])([C])[C]2[C][C][C]3[C]([C][C]4C3([C])[C]([C])[C]5[C][C][C]([C])[C]N54)[C]12;380.3334:[C]1[C]=C2[C][C][C][C]C2([C])[C]3[C][C][C]4[C]([C][C]5C4([C])[C]([C])[C]6[C][C][C]([C])[C]N65)[C]13;382.311:[C]1[C]=C2[C][C]([C][C]C2([C])[C]3[C][C][C]4[C]([C][C]5C4([C])[C]([C])[C]6[C][C][C][C]N65)[C]13)[O];383.3154:[C]1[C]=C2[C][C]([C][C]C2([C])[C]3[C][C][C]4[C]([C][C]5C4([C])[C]([C])[C]6[C][C][C][C]N65)[C]13)[O] 397.334464996 CNP0234929 C27H43NO 55.0543:[C4H8-H]+;81.0693:[C6H8]+H+;84.0802:[C5H8N+H]+H+;95.0854:[C7H10]+H+;98.0964:[C6H11N]+H+;99.0995:[C6H11N+H]+H+;105.0697:[C8H10-H]+;106.0716:[C8H10]+;107.0849:[C8H10]+H+;109.1012:[C8H10+2H]+H+;119.0867:[C9H12-H]+;121.1007:[C9H12]+H+;126.1275:[C8H15N]+H+;133.1021:[C10H14-H]+;135.1167:[C10H14]+H+;145.1008:[C11H14-H]+;147.1164:[C11H14]+H+;148.1188:[C11H14+H]+H+;159.1165:[C12H16-H]+;160.1192:[C12H16]+;173.1321:[C13H18-H]+;175.1105:[C12H17O-2H]+;199.1473:[C15H20-H]+;206.1883:[C14H23N]+H+;253.1953:[C19H25]+;260.2372:[C18H29N]+H+;327.2932:[C23H35N+H]+H+;339.2913:[C24H37N]+;380.3334:[C27H41N]+H+;382.311:[C26H40NO]+;383.3154:[C26H40NO]+H+ UHFFFAOYSA PQUOYNVEQWXFHJ 204.98256364347927 55.0543_11.0;81.0693_27.5;84.0802_27.5;95.0854_30.0;98.0964_999.0;99.0995_79.9;105.0697_35.0;106.0716_11.2;107.0849_27.5;109.1012_40.0;119.0867_19.5;121.1007_32.5;126.1275_79.9;133.1021_30.0;135.1167_12.7;145.1008_45.0;147.1164_42.5;148.1188_15.2;159.1165_42.5;160.1192_13.2;173.1321_30.0;175.1105_21.7;199.1473_11.2;206.1883_13.0;253.1953_35.0;260.2372_15.5;327.2932_24.5;339.2913_13.0;380.3334_19.5;382.311_54.9;383.3154_21.2 31 39 601 601_CNP0234929 0.04609644395895083 0.8811417232968806 InChI=1S/C27H43NO/c1-17-4-9-25-18(2)22-7-8-24-21-6-5-19-14-20(29)10-12-26(19,3)23(21)11-13-27(22,24)16-28(25)15-17/h5,17-18,20-25,29H,4,6-16H2,1-3H3 753.0;1392.0;1101.0;1392.0;653.0;753.0;1156.0;1056.0;1056.0;1256.0;1156.0;1056.0;653.0;1492.0;1392.0;1156.0;1056.0;1156.0;1156.0;1056.0;1156.0;1244.0;1492.0;696.0;1113.0;696.0;796.0;696.0;360.0;348.0;348.0 2 55.0543:[C]([C])([C])[C];81.0693:[C][C]=[C][C]([C])[C];84.0802:[C]1[C][C][C][N][C]1;95.0854:[C][C]=C([C])[C]([C])[C];98.0964:[C]1[C][C]([C])[C][N][C]1;99.0995:[C]1[C][C]([C])[C][N][C]1;105.0697:[C]1[C][C][C]C(=[C])[C]1[C];106.0716:[C]1[C][C][C]C(=[C])[C]1[C];107.0849:[C]1[C][C][C]C(=[C])[C]1[C];109.1012:[C]1[C][C][C]C(=[C])[C]1[C];119.0867:[C][C]=C1[C][C][C][C][C]1[C];121.1007:[C][C]=C1[C][C][C][C][C]1[C];126.1275:[C]1[C][C]([C])[C][N][C]1[C][C];133.1021:[C]1[C]=[C]C([C])([C])[C]([C][C])[C]1;135.1167:[C]1[C]=[C]C([C])([C])[C]([C][C])[C]1;145.1008:[C]1[C]=C2[C][C][C][C]C2([C])[C][C]1;147.1164:[C]1[C]=C2[C][C][C][C]C2([C])[C][C]1;148.1188:[C]1[C]=C2[C][C][C][C]C2([C])[C][C]1;159.1165:[C]1[C]=C2[C][C][C][C]C2([C])[C]([C])[C]1;160.1192:[C]1[C]=C2[C][C][C][C]C2([C])[C]([C])[C]1;173.1321:[C]1[C]=C2[C][C][C][C]C2([C])[C]([C][C])[C]1;175.1105:[C]1[C]=C2[C][C]([C][C][C]2[C]([C][C])[C]1)[O];199.1473:[C]1[C]=[C]C([C])([C])[C]2[C][C][C]3[C][C][C][C]3[C]12;206.1883:[C]1[C][C]2[C]([C])[C]3[C][C][C]([C])[C]N3[C][C]2[C]1;253.1953:[C]1[C]=C2[C][C][C][C]C2([C])[C]3[C][C]C4([C])[C][C][C][C]4[C]13;260.2372:[C]1[C][C]2[C]([C])[C]3[C][C][C]([C])[C]N3[C]C42[C][C][C][C][C]14;327.2932:[C]1[C]=[C][C]([C])[C]2[C][C]C34[C]N5[C][C]([C])[C][C][C]5[C]([C])[C]4[C][C][C]3[C]12;339.2913:[C]1[C]=[C]C([C])([C])[C]2[C][C]C34[C]N5[C][C]([C])[C][C][C]5[C]([C])[C]4[C][C][C]3[C]12;380.3334:[C]1[C]=C2[C][C][C][C]C2([C])[C]3[C][C]C45[C]N6[C][C]([C])[C][C][C]6[C]([C])[C]5[C][C][C]4[C]13;382.311:[C]1[C]=C2[C][C]([C][C]C2([C])[C]3[C][C]C45[C]N6[C][C][C][C][C]6[C]([C])[C]5[C][C][C]4[C]13)[O];383.3154:[C]1[C]=C2[C][C]([C][C]C2([C])[C]3[C][C]C45[C]N6[C][C][C][C][C]6[C]([C])[C]5[C][C][C]4[C]13)[O] 397.334464996 CNP0136224 C27H43NO 55.0543:[C4H8-H]+;81.0693:[C6H8]+H+;84.0802:[C5H8N+H]+H+;95.0854:[C7H10]+H+;98.0964:[C6H11N]+H+;99.0995:[C6H11N+H]+H+;105.0697:[C8H10-H]+;106.0716:[C8H10]+;107.0849:[C8H10]+H+;109.1012:[C8H10+2H]+H+;119.0867:[C9H12-H]+;121.1007:[C9H12]+H+;126.1275:[C8H15N]+H+;133.1021:[C10H14-H]+;135.1167:[C10H14]+H+;145.1008:[C11H14-H]+;147.1164:[C11H14]+H+;148.1188:[C11H14+H]+H+;159.1165:[C12H16-H]+;160.1192:[C12H16]+;173.1321:[C13H18-H]+;175.1105:[C12H17O-2H]+;199.1473:[C15H20-H]+;206.1883:[C14H23N]+H+;253.1953:[C19H26-H]+;260.2372:[C18H29N]+H+;327.2932:[C23H35N+H]+H+;339.2913:[C24H37N]+;380.3334:[C27H41N]+H+;382.311:[C26H40NO]+;383.3154:[C26H40NO]+H+ UHFFFAOYSA AIULLGYNXDNVAU 204.15618989745536 55.0543_11.0;81.0693_27.5;84.0802_27.5;95.0854_30.0;98.0964_999.0;99.0995_79.9;105.0697_35.0;106.0716_11.2;107.0849_27.5;109.1012_40.0;119.0867_19.5;121.1007_32.5;126.1275_79.9;133.1021_30.0;135.1167_12.7;145.1008_45.0;147.1164_42.5;148.1188_15.2;159.1165_42.5;160.1192_13.2;173.1321_30.0;175.1105_21.7;199.1473_11.2;206.1883_13.0;253.1953_35.0;260.2372_15.5;327.2932_24.5;339.2913_13.0;380.3334_19.5;382.311_54.9;383.3154_21.2 31 39 601 601_CNP0136224 0.047179082836142604 0.8764482891541214 InChI=1S/C27H43NO/c1-16-4-9-26-17(2)20-7-8-21-22-6-5-18-12-19(29)10-11-27(18,3)25(22)13-23(21)24(20)15-28(26)14-16/h5,16-17,19-26,29H,4,6-15H2,1-3H3 753.0;1392.0;1101.0;1392.0;653.0;753.0;1156.0;1056.0;1056.0;1256.0;1156.0;1056.0;653.0;1492.0;1392.0;1156.0;1056.0;1156.0;1156.0;1056.0;1492.0;1156.0;1156.0;1144.0;1113.0;696.0;796.0;696.0;360.0;348.0;348.0 2 55.0543:[C]([C])([C])[C];81.0693:[C][C]=[C][C]([C])[C];84.0802:[C]1[C][C][C][N][C]1;95.0854:[C][C]=C([C])[C]([C])[C];98.0964:[C]1[C][C]([C])[C][N][C]1;99.0995:[C]1[C][C]([C])[C][N][C]1;105.0697:[C]1[C][C][C]C(=[C])[C]1[C];106.0716:[C]1[C][C][C]C(=[C])[C]1[C];107.0849:[C]1[C][C][C]C(=[C])[C]1[C];109.1012:[C]1[C][C][C]C(=[C])[C]1[C];119.0867:[C][C]=C1[C][C][C][C][C]1[C];121.1007:[C][C]=C1[C][C][C][C][C]1[C];126.1275:[C]1[C][C]([C])[C][N][C]1[C][C];133.1021:[C]1[C]=C([C])C([C])([C])[C]([C])[C]1;135.1167:[C]1[C]=C([C])C([C])([C])[C]([C])[C]1;145.1008:[C]1[C]=C2[C][C][C][C]C2([C])[C][C]1;147.1164:[C]1[C]=C2[C][C][C][C]C2([C])[C][C]1;148.1188:[C]1[C]=C2[C][C][C][C]C2([C])[C][C]1;159.1165:[C]1[C]=C2[C][C][C][C]C2([C])[C]([C])[C]1;160.1192:[C]1[C]=C2[C][C][C][C]C2([C])[C]([C])[C]1;173.1321:[C]1[C]=[C]C([C])([C])[C]2[C][C][C]([C][C])[C]12;185.1341:[C]1[C]=C2[C][C][C][C]C2([C])[C]3[C][C][C][C]13;199.1473:[C]1[C]=C2[C][C][C][C]C2([C])[C]3[C][C][C]([C])[C]13;206.1883:[C]1[C][C]2[C]([C])[C]3[C][C][C][C]N3[C][C]2[C][C]1;253.1953:[C]1[C]=C2[C][C][C][C]C2([C])[C]3[C][C]4[C]([C][C][C][C]4[C])[C]13;260.2372:[C]1[C][C]2[C]([C])[C]3[C][C][C]([C])[C]N3[C][C]2[C]4[C][C][C][C]14;327.2932:[C]1[C]=[C][C]([C])[C]2[C][C]3[C]([C][C][C]4[C]([C])[C]5[C][C][C]([C])[C]N5[C][C]43)[C]12;339.2913:[C]1[C]=[C]C([C])([C])[C]2[C][C]3[C]([C][C][C]4[C]([C])[C]5[C][C][C]([C])[C]N5[C][C]43)[C]12;380.3334:[C]1[C]=C2[C][C][C][C]C2([C])[C]3[C][C]4[C]([C][C][C]5[C]([C])[C]6[C][C][C]([C])[C]N6[C][C]54)[C]13;382.311:[C]1[C]=C2[C][C]([C][C]C2([C])[C]3[C][C]4[C]([C][C][C]5[C]([C])[C]6[C][C][C][C]N6[C][C]54)[C]13)[O];383.3154:[C]1[C]=C2[C][C]([C][C]C2([C])[C]3[C][C]4[C]([C][C][C]5[C]([C])[C]6[C][C][C][C]N6[C][C]54)[C]13)[O] 397.334464996 CNP0248765 C27H43NO 55.0543:[C4H8-H]+;81.0693:[C6H8]+H+;84.0802:[C5H8N+H]+H+;95.0854:[C7H10]+H+;98.0964:[C6H11N]+H+;99.0995:[C6H11N+H]+H+;105.0697:[C8H10-H]+;106.0716:[C8H10]+;107.0849:[C8H10]+H+;109.1012:[C8H10+2H]+H+;119.0867:[C9H12-H]+;121.1007:[C9H12]+H+;126.1275:[C8H15N]+H+;133.1021:[C10H14-H]+;135.1167:[C10H14]+H+;145.1008:[C11H14-H]+;147.1164:[C11H14]+H+;148.1188:[C11H14+H]+H+;159.1165:[C12H16-H]+;160.1192:[C12H16]+;173.1321:[C13H18-H]+;185.1341:[C14H18-H]+;199.1473:[C15H20-H]+;206.1883:[C14H22N+H]+H+;253.1953:[C19H26-H]+;260.2372:[C18H29N]+H+;327.2932:[C23H35N+H]+H+;339.2913:[C24H37N]+;380.3334:[C27H41N]+H+;382.311:[C26H40NO]+;383.3154:[C26H40NO]+H+ UHFFFAOYSA BMMRSXNAPFQLLU 203.0687443631148 55.0543_11.0;81.0693_27.5;84.0802_27.5;95.0854_30.0;98.0964_999.0;99.0995_79.9;105.0697_35.0;106.0716_11.2;107.0849_27.5;109.1012_40.0;119.0867_19.5;121.1007_32.5;126.1275_79.9;133.1021_30.0;135.1167_12.7;145.1008_45.0;147.1164_42.5;148.1188_15.2;159.1165_42.5;160.1192_13.2;173.1321_30.0;185.1341_16.7;199.1473_11.2;206.1883_13.0;253.1953_35.0;260.2372_15.5;327.2932_24.5;339.2913_13.0;380.3334_19.5;382.311_54.9;383.3154_21.2 31 39 601 601_CNP0248765 0.047672577085995364 0.8215626161582522 InChI=1S/C27H43NO/c1-18(2)9-8-10-19(3)21-12-13-22-25-23(14-16-27(21,22)5)26(4)15-7-6-11-20(26)17-24(25)28-29/h6,11,17-19,21-23,25,29H,7-10,12-16H2,1-5H3 696.0;1044.0;1044.0;796.0;696.0;696.0;1044.0;1409.0;1309.0;1244.0;1244.0;1044.0;1309.0;1392.0;1392.0;1409.0;1018.0;1118.0;1409.0;1018.0;696.0;1118.0;1409.0;918.0;1309.0;1018.0;770.0;222.0;348.0;348.0 2 55.0543:[C]([C]=[C])[C];81.0693:[C]1[C][C][C]([C])[C]1;95.0854:[C]1[C][C]C([C])([C])[C]1;105.0697:[C]1[C]=[C]C(=[C])[C]([C])[C]1;106.0716:[C]1[C]=[C]C(=[C])[C]([C])[C]1;107.0849:[C]1[C]=[C]C(=[C])[C]([C])[C]1;109.1012:[C]1[C][C]([C][C])[C]([C])[C]1;117.0702:[C]1[C]=[C]C(=[C][C])[C]([C])[C]1;119.0867:[C]1[C]=[C]C(=[C][C])[C]([C])[C]1;121.1007:[C]1[C][C]([C]([C])[C])[C]([C])[C]1;133.1021:[C]1[C][C]C2([C])[C][C][C][C][C]12;135.1167:[C]1[C][C]C2([C])[C][C][C][C][C]12;145.1008:[C]1[C]=[C]C2=[C][C][C][C]C2([C])[C]1;147.1164:[C](=[C])C(=[C])C([C])([C][C])[C][C][C];148.1188:[C](=[C])C(=[C])C([C])([C][C])[C][C][C];157.1017:[C]1[C]=[C]C2=[C][C][C][C]([C])C2([C])[C]1;159.1165:[C]1[C]=[C]C2=[C]C([C][C]C2([C])[C]1)=[N];160.1192:[C]1[C]=[C]C2=[C]C([C][C]C2([C])[C]1)=[N];171.1175:[C]1[C]=[C]C2=[C][C][C][C]([C][C])C2([C])[C]1;173.1321:[C]1[C]=[C]C2=[C]C([C][C]([C])C2([C])[C]1)=[N];175.1105:[C]1[C]=[C]C2=[C]C([C][C]C2([C])[C]1)=N[O];183.1159:[C]1[C]=[C]C2=[C]C([C][C]([C][C])C2([C])[C]1)=[N];211.1452:[C]1[C]=[C]C2=[C][C][C]3[C][C]([C])[C][C][C]3C2([C])[C]1;253.1953:[C]1[C]=[C]C2=[C]C([C]3[C]([C][C])[C]([C])[C][C][C]3C2([C])[C]1)=[N];260.2372:[C]([C][C][C]([C])[C]1[C][C][C]2[C]([C][C][C]C12[C])[C])[C]([C])[C];327.2932:[C]([C][C][C]([C])[C]1[C][C][C]2[C]3[C]([C][C]C12[C])[C]([C])[C]=[C]C3=[N])[C]([C])[C];339.2913:[C]1[C]=[C]C2=[C]C([C]3[C]4[C][C][C]([C]([C])[C][C][C])C4([C])[C][C][C]3C2([C])[C]1)=[N];380.3334:[C]1[C]=[C]C2=[C]C([C]3[C]4[C][C][C]([C]([C])[C][C][C][C]([C])[C])C4([C])[C][C][C]3C2([C])[C]1)=[N];382.311:[C]1[C]=[C]C2=[C]C([C]3[C]4[C][C][C]([C]([C])[C][C][C][C][C])C4([C])[C][C][C]3C2([C])[C]1)=N[O];383.3154:[C]1[C]=[C]C2=[C]C([C]3[C]4[C][C][C]([C]([C])[C][C][C][C][C])C4([C])[C][C][C]3C2([C])[C]1)=N[O] 397.334464996 CNP0018174 C27H43NO 55.0543:[C4H6]+H+;81.0693:[C6H9]+;95.0854:[C7H11]+;105.0697:[C8H10-H]+;106.0716:[C8H10]+;107.0849:[C8H10]+H+;109.1012:[C8H13]+;117.0702:[C9H10-H]+;119.0867:[C9H10]+H+;121.1007:[C9H15-2H]+;133.1021:[C10H15-2H]+;135.1167:[C10H15]+;145.1008:[C11H12]+H+;147.1164:[C11H15]+;148.1188:[C11H15]+H+;157.1017:[C12H14-H]+;159.1165:[C11H11N+H]+H+;160.1192:[C11H11N+2H]+H+;171.1175:[C13H16-H]+;173.1321:[C12H13N+H]+H+;175.1105:[C11H13NO]+;183.1159:[C13H15N-2H]+;211.1452:[C16H20-H]+;253.1953:[C18H23N]+;260.2372:[C19H32]+;327.2932:[C23H35N+H]+H+;339.2913:[C24H34N+2H]+H+;380.3334:[C27H41N]+H+;382.311:[C26H40NO]+;383.3154:[C26H40NO]+H+ UHFFFAOYSA USWVYNUDCNYYRA 190.35200472573985 55.0543_11.0;81.0693_27.5;95.0854_30.0;105.0697_35.0;106.0716_11.2;107.0849_27.5;109.1012_40.0;117.0702_10.0;119.0867_19.5;121.1007_32.5;133.1021_30.0;135.1167_12.7;145.1008_45.0;147.1164_42.5;148.1188_15.2;157.1017_37.5;159.1165_42.5;160.1192_13.2;171.1175_10.7;173.1321_30.0;175.1105_21.7;183.1159_14.7;211.1452_10.7;253.1953_35.0;260.2372_15.5;327.2932_24.5;339.2913_13.0;380.3334_19.5;382.311_54.9;383.3154_21.2 30 39 601 601_CNP0018174 0.01935792741520199 0.7494909443038692 InChI=1S/C27H43NO/c1-9-18-19(29)16-25(6)23(18,4)14-15-27-17-26(27)13-11-21(28(7)8)22(2,3)20(26)10-12-24(25,27)5/h9,20-21H,10-17H2,1-8H3 1001.0;1201.0;796.0;1392.0;796.0;696.0;1592.0;1492.0;1392.0;1492.0;1392.0;796.0;1492.0;1392.0;1492.0;1392.0;1592.0;1492.0;1392.0;1539.0;796.0;1101.0;1101.0;843.0;305.0;305.0 2 55.0543:[C]([C])([C])[C];81.0693:[C][C][C][C]([C])[C];84.0802:[C][C][C]N([C])[C];95.0854:[C]([C])=[C][C]([C])[C][C];98.0964:[C]([C])([C])[C]N([C])[C];99.0995:[C]([C])([C])[C]N([C])[C];106.0716:[C]([C])=[C][C]([C])[C]([C])[C];107.0849:[C]([C])=[C][C]([C])[C]([C])[C];109.1012:[C]([C])=[C][C]([C])[C]([C])[C];119.0867:[C]1[C][C]C2([C])[C][C]2[C]1[C];121.1007:[C]1[C][C]C2([C])[C][C]2[C]1[C];126.1275:[C][C][C]([C]([C])[C])N([C])[C];133.1021:[C]1[C][C]C2([C][C])[C][C]2[C]1[C];135.1167:[C]1[C][C]C2([C][C])[C][C]2[C]1[C];147.1164:[C]1[C][C]C2([C])[C]C2([C][C])[C]1[C];148.1188:[C]1[C][C]C2([C])[C]C2([C][C])[C]1[C];160.1192:[C]1[C][C]([C]([C])[C])C2([C])[C][C]2[C]1[C];175.1105:[C]([C])=C1C([C][C]([C])C1([C])[C][C][C])=O;206.1883:[C]([C])(C([C])([C])[C]([C])N([C])[C])C1([C])[C][C]1[C];253.1953:[C]([C])=C1[C][C]C2([C])C1([C])[C][C]C34[C][C]4[C][C][C]C23[C];260.2372:[C]1[C][C]2C([C])([C])[C]([C][C]C32[C]C3([C][C])[C]1[C])N([C])[C];327.2932:[C]([C])=[C]C1([C])[C][C]C23[C]C43[C][C][C]C([C])([C])[C]4[C][C]C2([C])C1([C])[C];339.2913:[C]([C])=[C]C1([C])[C][C]C23[C]C43[C][C][C](C([C])([C])[C]4[C][C]C2([C])[C]1[C])[N][C];380.3334:[C]([C])=C1[C][C]C2([C])C1([C])[C][C]C34[C]C54[C][C][C](C([C])([C])[C]5[C][C]C23[C])N([C])[C];382.311:[C]([C])=C1C([C]C2([C])C1([C])[C][C]C34[C]C54[C][C][C](C([C])([C])[C]5[C][C]C23[C])[N][C])=O;383.3154:[C]([C])=C1C([C]C2([C])C1([C])[C][C]C34[C]C54[C][C][C](C([C])([C])[C]5[C][C]C23[C])[N][C])=O 397.334464996 CNP0299013 C27H43NO 55.0543:[C4H7]+;81.0693:[C6H11-2H]+;84.0802:[C5H11N-H]+;95.0854:[C7H11]+;98.0964:[C6H13N-H]+;99.0995:[C6H13N]+;106.0716:[C8H12-2H]+;107.0849:[C8H12-H]+;109.1012:[C8H12]+H+;119.0867:[C9H12-H]+;121.1007:[C9H12]+H+;126.1275:[C8H17N-H]+;133.1021:[C10H14-H]+;135.1167:[C10H14]+H+;147.1164:[C11H16-H]+;148.1188:[C11H16]+;160.1192:[C12H18-2H]+;175.1105:[C12H16O-H]+;206.1883:[C14H24N]+;253.1953:[C19H26-H]+;260.2372:[C18H31N-H]+;327.2932:[C24H37+H]+H+;339.2913:[C24H38N-H]+;380.3334:[C27H43N-H]+;382.311:[C26H40NO]+;383.3154:[C26H40NO]+H+ UHFFFAOYSA ZJCQKCYHGHOOCN 173.65335394538974 55.0543_11.0;81.0693_27.5;84.0802_27.5;95.0854_30.0;98.0964_999.0;99.0995_79.9;106.0716_11.2;107.0849_27.5;109.1012_40.0;119.0867_19.5;121.1007_32.5;126.1275_79.9;133.1021_30.0;135.1167_12.7;147.1164_42.5;148.1188_15.2;160.1192_13.2;175.1105_21.7;206.1883_13.0;253.1953_35.0;260.2372_15.5;327.2932_24.5;339.2913_13.0;380.3334_19.5;382.311_54.9;383.3154_21.2 26 39 601 601_CNP0299013 0.02386211790218347 0.6543073750731696 InChI=1S/C27H43NO/c1-18-11-12-24-26(23-16-21(15-22(18)23)20-9-3-2-4-10-20)27(24,25(28)17-29)14-13-19-7-5-6-8-19/h17,19-26H,1-16,28H2 696.0;1244.0;796.0;1244.0;1144.0;1044.0;796.0;1244.0;1044.0;1244.0;1044.0;1244.0;1044.0;1044.0;1492.0;1392.0;1492.0;1101.0;1439.0;1144.0;1044.0;348.0;843.0;405.0;612.0 2 55.0543:[C][C][C]=[C];81.0693:[C]([C])[C]([C])[C][C];95.0854:[C]1[C][C][C][C]([C]1)[C];105.0697:C(=[C])([C])[C]1[C][C][C][C]1;106.0716:C(=[C])([C])[C]1[C][C][C][C]1;107.0849:C(=[C])([C])[C]1[C][C][C][C]1;109.1012:[C]1[C][C][C][C]([C]1)[C][C];119.0867:[C][C]C(=[C])[C]1[C][C][C][C]1;121.1007:[C][C]C(=[C])[C]1[C][C][C][C]1;133.1021:[C]1[C][C][C]([C]1)[C][C][C]2[C][C]2;135.1167:[C]1[C][C][C]([C]1)[C][C][C]2[C][C]2;145.1008:[C]1[C]C(=[C])[C]2[C][C][C][C]2[C][C]1;147.1164:[C]1[C]C(=[C])[C]2[C][C][C][C]2[C][C]1;148.1188:[C]1[C]C(=[C])[C]2[C][C][C][C]2[C][C]1;159.1165:[C]1[C]C(=[C])[C]2[C][C]([C][C]2[C][C]1)[C];160.1192:[C]1[C]C(=[C])[C]2[C][C]([C][C]2[C][C]1)[C];173.1321:[C]1[C]C(=[C])[C]2[C][C]([C][C]2[C][C]1)[C][C];175.1105:[C]1[C][C][C]([C]1)[C][C]C2([C][C]2)[C][C]=O;206.1883:[C]1[C][C][C]([C]1)[C][C]C2([C]([C][C])[C]2)[C]([C])[N];260.2372:[C]1[C][C][C]([C]1)[C][C]C2([C]3[C][C]C(=[C])[C]([C])[C][C]32)[C][N];327.2932:[C]1[C][C][C]([C]1)[C][C]C2([C]3[C][C]C(=[C])[C]4[C][C]([C][C]4[C]32)[C][C][C])[C][N];339.2913:[C]1[C][C][C][C]([C]1)[C]2[C][C]3C(=[C])[C][C][C]4[C]([C]3[C]2)[C]4[C][C][C]5[C][C][C][C]5;380.3334:[C]1[C][C][C][C]([C]1)[C]2[C][C]3C(=[C])[C][C][C]4[C]([C]3[C]2)C4([C][C][C]5[C][C][C][C]5)[C]([C])[N];382.311:[C]1[C][C][C][C]([C]1)[C]2[C][C]3C(=[C])[C][C][C]4[C]([C]3[C]2)C4([C][C][C]5[C][C][C][C]5)[C][C]=O;383.3154:[C]1[C][C][C][C]([C]1)[C]2[C][C]3[C][C][C][C]4[C]([C]3[C]2)C4([C][C][C]5[C][C][C][C]5)[C]([C]=O)[N] 397.334464996 CNP0173468 C27H43NO 55.0543:[C4H6]+H+;81.0693:[C6H11-2H]+;95.0854:[C7H12-H]+;105.0697:[C8H11-2H]+;106.0716:[C8H11-H]+;107.0849:[C8H11]+;109.1012:[C8H14-H]+;119.0867:[C9H13-2H]+;121.1007:[C9H13]+;133.1021:[C10H15-2H]+;135.1167:[C10H15]+;145.1008:[C11H15-2H]+;147.1164:[C11H15]+;148.1188:[C11H15]+H+;159.1165:[C12H16-H]+;160.1192:[C12H16]+;173.1321:[C13H18-H]+;175.1105:[C12H16O-H]+;206.1883:[C14H23N]+H+;260.2372:[C18H28N+H]+H+;327.2932:[C23H36N]+H+;339.2913:[C25H39]+;380.3334:[C27H43N-H]+;382.311:[C27H40O+H]+H+;383.3154:[C26H41NO]+ UHFFFAOYSA WUXSKPQNLRGYCH 151.59979057277775 55.0543_11.0;81.0693_27.5;95.0854_30.0;105.0697_35.0;106.0716_11.2;107.0849_27.5;109.1012_40.0;119.0867_19.5;121.1007_32.5;133.1021_30.0;135.1167_12.7;145.1008_45.0;147.1164_42.5;148.1188_15.2;159.1165_42.5;160.1192_13.2;173.1321_30.0;175.1105_21.7;206.1883_13.0;260.2372_15.5;327.2932_24.5;339.2913_13.0;380.3334_19.5;382.311_54.9;383.3154_21.2 25 39 601 601_CNP0173468 0.0179966960199312 1.0 InChI=1S/C27H45NO/c1-17-5-10-25(28-16-17)18(2)22-8-9-23-21-7-6-19-15-20(29)11-13-26(19,3)24(21)12-14-27(22,23)4/h6,17-18,20-25,28-29H,5,7-16H2,1-4H3 348.0;348.0;1044.0;1156.0;1156.0 2 98.0963:[C]1[C][C]([C])[C][N][C]1;99.0978:[C]1[C][C]([C])[C][N][C]1;109.1009:[C]1[C][C]C([C])([C][C])[C]1;119.0855:[C][C]=C1[C][C][C][C][C]1[C];159.1162:[C]1[C]=C2[C][C][C][C]C2([C])[C]([C])[C]1 399.35011506 CNP0236404 C27H45NO 98.0963:[C6H12N]+;99.0978:[C6H12N]+H+;109.1009:[C8H13]+;119.0855:[C9H12-H]+;159.1162:[C12H16-H]+ UHFFFAOYSA SWTXHUUBYZNDAJ 40.48122768612909 98.0963_999.0;99.0978_87.1;109.1009_102.0;119.0855_114.8;159.1162_123.3 5 6 642 642_CNP0236404 1.0 0.6201992902555041 InChI=1S/C27H45NO/c1-18(2)7-6-8-19(3)22-11-12-23-21-10-9-20-17-25(29)28-16-15-26(20,4)24(21)13-14-27(22,23)5/h17-19,21-24H,6-16H2,1-5H3,(H,28,29) 1757.0;1044.0;1492.0;1056.0 2 98.0963:[C]([C][C]([C])[C][C])[N];109.1009:[C]1[C][C]([C][C])[C]([C])[C]1;119.0855:[C]1[C]C(=[C])[C]([C])[C]([C])[C]1;159.1162:[C]1[C]C2=[C][C]=N[C][C]C2([C])[C][C]1 399.35011506000006 CNP0027969 C27H45NO 98.0963:[C6H10N+H]+H+;109.1009:[C8H13]+;119.0855:[C9H12-H]+;159.1162:[C11H13N]+ UHFFFAOYSA FKEMOURCBNXSDQ 25.10642867960873 98.0963_999.0;109.1009_102.0;119.0855_114.8;159.1162_123.3 4 6 642 642_CNP0027969 0.0225103845297704 0.5871391444057998 InChI=1S/C27H45NO/c1-17-5-10-25(28-16-17)18(2)22-8-9-23-21-7-6-19-15-20(29)11-13-26(19,3)24(21)12-14-27(22,23)4/h17-24,29H,5-16H2,1-4H3 448.0;1244.0;1044.0 2 98.0963:[C]1[C][C]([C])[C]N=[C]1;99.0978:[C]([C])C([C][C])=N[C];109.1009:[C]1[C][C]C([C])([C][C])[C]1 399.35011506 CNP0224184 C27H45NO 98.0963:[C6H10N+H]+H+;99.0978:[C6H10N+2H]+H+;109.1009:[C8H13]+ UHFFFAOYSA MSKAAWFUKWQOQS 23.76811338813021 98.0963_999.0;99.0978_87.1;109.1009_102.0 3 6 642 642_CNP0224184 0.020787143316278886 0.5338337577344228 InChI=1S/C27H45NO/c1-16-5-8-23-17(2)25-24(28(23)15-16)14-22-20-7-6-18-13-19(29)9-11-26(18,3)21(20)10-12-27(22,25)4/h16-25,29H,5-15H2,1-4H3 653.0;753.0;1056.0 2 98.0963:[C]1[C][C]([C])[C][N][C]1;99.0978:[C]1[C][C]([C])[C][N][C]1;109.1009:[C]1[C][C][C][C]([C])[C]1[C] 399.35011506 CNP0231101 C27H45NO 98.0963:[C6H11N]+H+;99.0978:[C6H11N+H]+H+;109.1009:[C8H12]+H+ UHFFFAOYSA JALVTHFTYRPDMB 21.61024589338904 98.0963_999.0;99.0978_87.1;109.1009_102.0 3 6 642 642_CNP0231101 0.03128338500861119 0.5306596518872904 InChI=1S/C27H45NO/c1-17-10-14-27(28-16-17)18(2)24-23(29-27)15-22-20-9-8-19-7-5-6-12-25(19,3)21(20)11-13-26(22,24)4/h17-24,28H,5-16H2,1-4H3 708.0;808.0;796.0 2 98.0963:[C]1[C][C]([C])[C][N][C]1;99.0978:[C]1[C][C]([C])[C][N][C]1;109.1009:[C]1[C][C][C]([C])[C]([C])[C]1 399.35011506000006 CNP0085483 C27H45NO 98.0963:[C6H11N]+H+;99.0978:[C6H11N+H]+H+;109.1009:[C8H14-H]+ UHFFFAOYSA KOZCINYDCJVLDW 21.481754191891405 98.0963_999.0;99.0978_87.1;109.1009_102.0 3 6 642 642_CNP0085483 0.0221712324400328 0.4099749361531601 InChI=1S/C27H45NO/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28-29)13-15-26(20,4)25(22)14-16-27(23,24)5/h17-19,22-25,29H,6-16H2,1-5H3 1044.0;1409.0;918.0 2 109.1009:[C]1[C][C]([C][C])[C]([C])[C]1;119.0855:[C][C]C1=[C][C][C][C][C]1[C];159.1162:[C]1[C]C2=[C]C([C][C]C2([C])[C][C]1)=[N] 399.35011506 CNP0192032 C27H45NO 109.1009:[C8H13]+;119.0855:[C9H12-H]+;159.1162:[C11H13N]+ UHFFFAOYSA QNTASHOAVRSLMD 16.596288736022313 109.1009_102.0;119.0855_114.8;159.1162_123.3 3 6 642 642_CNP0192032 0.018561003427249593 1.0 InChI=1S/C27H41NO/c1-17-5-10-25(28-16-17)18(2)26(3)14-12-22-21-7-6-19-15-20(29)11-13-27(19,4)24(21)9-8-23(22)26/h6,8,15,17-18,21-22,24-25,28-29H,5,7,9-14,16H2,1-4H3 753.0;1408.0;1158.0;696.0;1244.0;1044.0;1144.0;1001.0;348.0;348.0;1056.0;1044.0;960.0;696.0;1056.0;1044.0;696.0;1492.0;348.0;1244.0;1044.0;1044.0;696.0;1156.0;1056.0;1044.0;1044.0;1244.0;1144.0;796.0;1156.0;796.0;1408.0;796.0;1856.0;1492.0;1044.0;1144.0;960.0;1056.0;696.0;708.0;348.0;653.0;753.0;796.0;696.0;348.0;348.0;448.0 2 56.0492:[C]([C])[C][N];79.0531:[C]1[C][C][C][C]1[C];81.0697:[C]([C][C]([C])[C])[C];84.0799:[C]1[C][C][C][N][C]1;91.0539:[C]1[C][C]C(=[C])[C]1[C];93.0698:[C]1[C][C]C(=[C])[C]1[C];95.0847:[C]1[C][C]C(=[C])[C]1[C];97.1023:[C]([C][C][C])[C][C][C];98.0965:[C]1[C][C]([C])[C][N][C]1;99.0996:[C]1[C][C]([C])[C][N][C]1;105.0695:[C]1[C][C]=[C]C(=[C])[C]1[C];107.0852:[C][C]=C1[C][C][C][C]1[C];109.0633:[C]1[C]C(=[C][C][C]1[C])[O];112.1123:[C]1[C][C][C][N][C]1[C][C];119.0851:[C][C]=C1[C]=[C][C][C][C]1[C];121.1003:[C]1[C][C]C(=[C])C1([C])[C][C];123.0817:[C]1[C]C(=[C]C(=[C])[C]1[C])[O];124.1116:[C]([C])[C]([C]([C])[C][C])[N][C];126.127:[C]1[C][C]([C])[C][N][C]1[C][C];131.0855:[C]1[C]=C2[C]([C][C][C]2[C])[C][C]1;133.1003:[C]1[C]=C2[C]([C][C][C]2[C])[C][C]1;134.1025:[C]1[C]=C2[C]([C][C][C]2[C])[C][C]1;137.0948:[C][C]=C1[C]=C([C][C][C]1[C])[O];143.0848:[C]1[C]=C2[C]=[C][C][C]C2([C])[C][C]1;145.1004:[C]1[C]=C2[C]=[C][C][C]C2([C])[C][C]1;147.0813:[C]1[C]=C2[C]=C([C][C][C]2[C][C]1)[O];147.1157:[C]1[C]=C2[C]([C][C][C]2[C])[C]([C])[C]1;150.1272:[C]1[C][C][C][N][C]1[C]([C])[C]([C])[C];151.1351:[C]1[C][C][C][N][C]1[C]([C])[C]([C])[C];152.1422:[C]1[C][C]([C])[C][N][C]1[C]([C])[C][C];157.1021:[C]1[C]=C2[C]=[C][C][C]C2([C])[C]([C])[C]1;161.0954:[C]1[C]=C2[C]=C([C][C]C2([C])[C][C]1)[O];173.0952:[C]1[C]=C2[C]=C([C][C][C]2[C]([C][C])[C]1)[O];175.1145:[C]1[C]=C2[C]=C([C][C]C2([C])[C]([C])[C]1)[O];183.116:[C]1[C]=C([C])C([C])([C][C])[C]2[C][C]=[C][C][C]12;185.1333:[C]1[C]=[C]C([C])([C])[C]2[C][C]=[C][C]([C][C])[C]12;199.1115:[C]1[C]=C2[C]=C([C][C][C]2[C]3[C][C]=[C][C][C]13)[O];201.1267:[C]1[C]=C2[C]=C([C][C][C]2[C]3[C][C]=[C][C][C]13)[O];206.1902:[C]1[C][C]([C])[C][N][C]1[C]([C])C2([C])[C][C][C][C]2;225.1635:[C]1[C]=C2[C]=[C][C][C]C2([C])[C]3[C][C]=[C][C]([C][C])[C]13;234.2216:[C][C]=C1[C][C][C]C1([C])[C]([C])[C]2[C][C][C]([C])[C][N]2;251.1784:[C]1[C]=C2[C]=[C][C][C]C2([C])[C]3[C][C]=C4[C]([C][C][C]4[C])[C]13;269.1893:[C]1[C]=C2[C]=C([C][C]C2([C])[C]3[C][C]=C4[C]([C][C][C]4[C])[C]13)[O];324.2299:[C]1[C]=C2[C]=C([C][C]C2([C])[C]3[C][C]=C4[C]([C][C]C4([C])[C]([C])[C][C])[C]13)[O];352.2654:[C]1[C]=C2[C]=C([C][C]C2([C])[C]3[C][C]=C4[C]([C][C]C4([C])[C]([C])[C]([C][C])[N])[C]13)[O];352.2997:[C]1[C]=[C]C([C])([C][C])[C]2[C][C]=C3[C]([C][C]C3([C])[C]([C])[C]4[C][C][C]([C])[C][N]4)[C]12;366.2743:[C]1[C]=C2[C]=C([C][C]C2([C])[C]3[C][C]=C4[C]([C][C]C4([C])[C][C]5[C][C][C][C][N]5)[C]13)[O];380.2978:[C]1[C]=C2[C]=C([C][C]C2([C])[C]3[C][C]=C4[C]([C][C]C4([C])[C]([C])[C]5[C][C][C][C][N]5)[C]13)[O];381.3011:[C]1[C]=C2[C]=C([C][C]C2([C])[C]3[C][C]=C4[C]([C][C]C4([C])[C]([C])[C]5[C][C][C][C][N]5)[C]13)[O];382.3051:[C]1[C]=C2[C]=C([C][C]C2([C])[C]3[C][C]=C4[C]([C][C]C4([C])[C]([C])[C]5[C][C][C][C][N]5)[C]13)[O] 395.31881493200007 CNP0309108 C27H41NO 56.0492:[C3H7N-H]+;79.0531:[C6H8-H]+;81.0697:[C6H11-2H]+;84.0799:[C5H9N]+H+;91.0539:[C7H9-2H]+;93.0698:[C7H9]+;95.0847:[C7H9+H]+H+;97.1023:[C7H13]+;98.0965:[C6H12N]+;99.0996:[C6H12N]+H+;105.0695:[C8H8]+H+;107.0852:[C8H11]+;109.0633:[C7H9O]+;112.1123:[C7H13N]+H+;119.0851:[C9H10]+H+;121.1003:[C9H13]+;123.0817:[C8H10O]+H+;124.1116:[C8H15N-H]+;126.127:[C8H16N]+;131.0855:[C10H13-2H]+;133.1003:[C10H13]+;134.1025:[C10H13]+H+;137.0948:[C9H12O]+H+;143.0848:[C11H12-H]+;145.1004:[C11H12]+H+;147.0813:[C10H11O]+;147.1157:[C11H15]+;150.1272:[C10H18N-2H]+;151.1351:[C10H18N-H]+;152.1422:[C10H19N-H]+;157.1021:[C12H14-H]+;161.0954:[C11H14O-H]+;173.0952:[C12H14O-H]+;175.1145:[C12H16O-H]+;183.116:[C14H17-2H]+;185.1333:[C14H18-H]+;199.1115:[C14H15O]+;201.1267:[C14H15O+H]+H+;206.1902:[C14H24N]+;225.1635:[C17H20]+H+;234.2216:[C16H27N]+H+;251.1784:[C19H23]+;269.1893:[C19H25O]+;324.2299:[C23H32O]+;352.2654:[C24H35NO-H]+;352.2997:[C25H39N-H]+;366.2743:[C25H35NO]+H+;380.2978:[C26H38NO]+;381.3011:[C26H38NO]+H+;382.3051:[C26H38NO+H]+H+ UHFFFAOYSA YIZAGIYKBZIOLR 247.62522311076123 56.0492_12.1;79.0531_17.2;81.0697_34.4;84.0799_13.8;91.0539_11.2;93.0698_13.8;95.0847_20.7;97.1023_7.4;98.0965_999.0;99.0996_51.7;105.0695_16.5;107.0852_27.6;109.0633_13.1;112.1123_9.8;119.0851_17.2;121.1003_9.8;123.0817_8.1;124.1116_8.3;126.127_74.1;131.0855_14.0;133.1003_15.8;134.1025_6.9;137.0948_7.9;143.0848_10.3;145.1004_34.4;147.0813_9.8;147.1157_17.2;150.1272_9.3;151.1351_10.7;152.1422_11.2;157.1021_10.2;161.0954_15.3;173.0952_10.5;175.1145_8.3;183.116_8.4;185.1333_13.8;199.1115_13.1;201.1267_7.8;206.1902_41.3;225.1635_6.9;234.2216_11.5;251.1784_12.2;269.1893_11.9;324.2299_7.4;352.2654_11.4;352.2997_9.3;366.2743_10.0;380.2978_29.3;381.3011_60.3;382.3051_12.1 50 50 587 587_CNP0309108 1.0 0.9299190528225524 InChI=1S/C27H41NO/c1-3-4-5-6-7-8-9-10-11-12-13-14-16-19-25-22-23-28(24(25)2)27(29)26-20-17-15-18-21-26/h9-10,15,17-18,20-21H,3-8,11-14,16,19,22-23H2,1-2H3 1265.0;448.0;796.0;853.0;1148.0;1158.0;796.0;696.0;853.0;1158.0;696.0;853.0;853.0;653.0;853.0;1496.0;1465.0;696.0;1803.0;1703.0;1201.0;753.0;653.0;653.0;960.0;796.0;1191.0;448.0;348.0;653.0;1191.0;653.0;448.0;348.0;348.0;1191.0;348.0;348.0;348.0;448.0 2 56.0492:[C]([C])[N][C];79.0531:[c]1[c][c][c][c][c]1;81.0697:[C]([C])[C][C][C]=[C];84.0799:[C]1[C][C]=C([C])[N]1;91.0539:[c]1[c][c][c]c([c]1)[C];93.0698:[C]([C])C([C][C])=[C][C];95.0847:[C]([C])[C][C][C][C]=[C];97.1023:[C]([C])[C][C][C][C]=[C];98.0965:[C]1[C]C([C])=C([C])[N]1;107.0852:[C]([C])[C]C([C][C])=[C][C];109.0633:[C]1[C][C]=C([C])N1[C]=O;112.1123:[C]([C])C=1[C][C][N]C1[C];121.1003:[C]([C])[C]C=1[C][C][N]C1[C];124.1116:[C]([C])[C]C=1[C][C][N]C1[C];126.127:[C]([C])[C]C=1[C][C][N]C1[C];133.1003:[c]1[c][c][c]c([c]1)[C][N][C][C];134.1025:[C]([C])[C][C][C][C][C][C]=[C][C];137.0948:[C]([C])C=1[C][C]N(C1[C])[C]=O;143.0848:[c]1[c][c][c]c([c]1)[C]N([C])[C][C];145.1004:[c]1[c][c][c]c([c]1)[C]N([C])[C][C];147.1157:[C](=[C])[C][C][C][C][C][C][C]=[C][C];150.1272:[C]([C])[C][C][C]C=1[C][C][N]C1[C];151.1351:[C]([C])[C][C][C]C=1[C][C][N]C1[C];152.1422:[C]([C])[C][C][C]C=1[C][C][N]C1[C];161.0954:[c]1[c][c][c]c([c]1)C(N([C])[C][C])=O;173.0952:[c]1[c][c][c]c([c]1)C(N2[C][C][C]=[C]2)=O;183.116:[c]1[c][c][c]c([c]1)[C]N2[C][C]C([C])=C2[C];199.1115:[c]1[c][c][c]c([c]1)C(N2[C][C]C([C])=C2[C])=O;201.1267:[c]1[c][c][c]c([c]1)C(N2[C][C]C([C])=C2[C])=O;206.1902:[C]([C])=[C][C][C][C][C][C][C]C=1[C][C][N]C1[C];225.1635:[C]([C])[C][C]C=1[C][C]N(C1[C])[C]c2[c][c][c][c][c]2;234.2216:[C]([C])[C][C]=[C][C][C][C][C][C][C]C=1[C][C][N]C1[C];269.1893:[C]([C])[C][C][C][C]C=1[C][C]N(C1[C])C(c2[c][c][c][c][c]2)=O;324.2299:[C]([C])[C]=[C][C][C][C][C][C][C]C=1[C][C]N(C1[C])C(c2[c][c][c][c][c]2)=O;352.2654:[C]([C])[C][C][C]=[C][C][C][C][C][C][C]C=1[C][C]N(C1[C])C(c2[c][c][c][c][c]2)=O;352.2997:[C]([C])[C][C][C][C]=[C][C][C][C][C][C][C]C=1[C][C]N(C1[C])[C]c2[c][c][c][c][c]2;366.2743:[C]([C])[C][C][C][C]=[C][C][C][C][C][C][C]C=1[C][C]N(C1[C])C(c2[c][c][c][c][c]2)=O;380.2978:[C]([C])[C][C][C][C][C]=[C][C][C][C][C][C][C]C=1[C][C]N(C1[C])C(c2[c][c][c][c][c]2)=O;381.3011:[C]([C])[C][C][C][C][C]=[C][C][C][C][C][C][C]C=1[C][C]N(C1[C])C(c2[c][c][c][c][c]2)=O;382.3051:[C]([C])[C][C][C][C][C]=[C][C][C][C][C][C][C]C=1[C][C]N(C1[C])C(c2[c][c][c][c][c]2)=O 395.318814932 CNP0159038 C27H41NO 56.0492:[C3H5N]+H+;79.0531:[C6H5+H]+H+;81.0697:[C6H10-H]+;84.0799:[C5H7N+2H]+H+;91.0539:[C7H5+H]+H+;93.0698:[C7H11-2H]+;95.0847:[C7H12-H]+;97.1023:[C7H12]+H+;98.0965:[C6H9N+2H]+H+;107.0852:[C8H13-2H]+;109.0633:[C6H7NO]+;112.1123:[C7H11N+2H]+H+;121.1003:[C8H13N-2H]+;124.1116:[C8H13N]+H+;126.127:[C8H13N+2H]+H+;133.1003:[C9H9N+H]+H+;134.1025:[C10H16-2H]+;137.0948:[C8H11NO]+;143.0848:[C10H10N-H]+;145.1004:[C10H10N]+H+;147.1157:[C11H17-2H]+;150.1272:[C10H17N-H]+;151.1351:[C10H17N]+;152.1422:[C10H17N]+H+;161.0954:[C10H10NO]+H+;173.0952:[C11H9NO+H]+H+;183.116:[C13H14N-H]+;199.1115:[C13H14NO-H]+;201.1267:[C13H14NO]+H+;206.1902:[C14H23N]+H+;225.1635:[C16H20N-H]+;234.2216:[C16H27N]+H+;269.1893:[C18H24NO-H]+;324.2299:[C22H30NO]+;352.2654:[C24H34NO]+;352.2997:[C25H36N+H]+H+;366.2743:[C25H36NO]+;380.2978:[C26H38NO]+;381.3011:[C26H38NO]+H+;382.3051:[C26H38NO+H]+H+ UHFFFAOYSA RCKUZOBANSNGAE 230.2714129301323 56.0492_12.1;79.0531_17.2;81.0697_34.4;84.0799_13.8;91.0539_11.2;93.0698_13.8;95.0847_20.7;97.1023_7.4;98.0965_999.0;107.0852_27.6;109.0633_13.1;112.1123_9.8;121.1003_9.8;124.1116_8.3;126.127_74.1;133.1003_15.8;134.1025_6.9;137.0948_7.9;143.0848_10.3;145.1004_34.4;147.1157_17.2;150.1272_9.3;151.1351_10.7;152.1422_11.2;161.0954_15.3;173.0952_10.5;183.116_8.4;199.1115_13.1;201.1267_7.8;206.1902_41.3;225.1635_6.9;234.2216_11.5;269.1893_11.9;324.2299_7.4;352.2654_11.4;352.2997_9.3;366.2743_10.0;380.2978_29.3;381.3011_60.3;382.3051_12.1 40 50 587 587_CNP0159038 0.021596146054938353 0.8806539264217257 InChI=1S/C27H41NO/c1-17-5-10-25(28-16-17)18(2)22-8-9-23-21-7-6-19-15-20(29)11-13-26(19,3)24(21)12-14-27(22,23)4/h15,17-18,21-24H,5-14,16H2,1-4H3 961.0;1244.0;1044.0;896.0;1539.0;1244.0;1044.0;1144.0;448.0;1244.0;1539.0;1244.0;696.0;896.0;1492.0;1144.0;696.0;348.0;448.0;1244.0;1144.0;696.0;1539.0;1044.0;1244.0;796.0;696.0;696.0;796.0;1244.0;796.0;1492.0;696.0;696.0;1244.0;753.0;753.0;796.0;696.0;348.0;348.0;448.0 2 56.0492:[C]([C])[C][N];79.0531:[C]1[C][C][C]([C])[C]1;81.0697:[C]1[C][C][C]([C])[C]1;84.0799:[C]1[C][C][C]N=[C]1;91.0539:[C]1[C][C][C]=[C][C]1[C];93.0698:[C]1[C][C]C([C])([C])[C]1;95.0847:[C]1[C][C]C([C])([C])[C]1;97.1023:[C]1[C][C]C([C])([C])[C]1;98.0965:[C]1[C][C]([C])[C]N=[C]1;99.0996:[C]([C])C([C][C])=N[C];105.0695:[C]1[C][C][C]=C([C])[C]1[C];107.0852:[C]1[C][C]C([C])([C][C])[C]1;109.0633:[C]1[C]C([C]=[C][C]1[C])=O;112.1123:[C]1[C][C][C]N=C1[C][C];119.0851:[C]1[C]C(=[C])C([C])([C])[C][C]1;121.1003:[C]1[C][C][C]N=C1[C]([C])[C];123.0817:[C]1[C]C([C]=C([C])[C]1[C])=O;124.1116:[C]1[C][C]([C])[C]N=C1[C][C];126.127:[C]1[C][C]([C])[C]N=C1[C][C];133.1003:[C]1[C][C]C2([C])[C][C][C][C][C]12;134.1025:[C]1[C][C]C2([C])[C][C][C][C][C]12;137.0948:[C][C]C1=[C]C([C][C][C]1[C])=O;145.1004:[C]1[C]C2=[C][C][C][C]C2([C])[C][C]1;147.0813:[C]1[C]C2=[C]C([C][C][C]2[C][C]1)=O;147.1157:[C]1[C][C]C2([C])[C][C][C][C]([C])[C]12;150.1272:[C]1[C][C]([C])[C]N=C1[C]([C])[C][C];151.1351:[C]1[C][C]([C])[C]N=C1[C]([C])[C][C];152.1422:[C]1[C][C]([C])[C]N=C1[C]([C])[C][C];161.0954:[C]1[C]C2=[C]C([C][C]C2([C])[C][C]1)=O;173.0952:[C]1[C]C2=[C]C([C][C][C]2[C]([C][C])[C]1)=O;175.1145:[C]1[C]C2=[C]C([C][C]C2([C])[C]([C])[C]1)=O;201.1267:[C]1[C]C([C]=[C]C1([C])[C]2[C][C][C]([C])[C][C]2)=O;206.1902:[C]1[C][C]([C]([C])C=2[C][C][C]([C])[C]N2)[C]([C])[C]1;234.2216:[C]1[C][C]([C]([C])C=2[C][C][C]([C])[C]N2)C([C])([C][C])[C]1;269.1893:[C]1[C][C]([C][C])C2([C])[C][C][C]([C][C]12)C3([C])[C][C]C([C]=[C]3)=O;324.2299:[C]1[C]C2=[C]C([C][C]C2([C])[C]3[C][C]C4([C])[C]([C][C][C]4[C]13)[C]([C])[C]=[N])=O;352.2654:[C]1[C]C2=[C]C([C][C]C2([C])[C]3[C][C]C4([C])[C]([C][C][C]4[C]13)[C]([C])C([C][C])=[N])=O;352.2997:[C]1[C]C(=[C])C([C])([C])[C]2[C][C]C3([C])[C]([C][C][C]3[C]12)[C]([C])C=4[C][C][C]([C])[C]N4;366.2743:[C]1[C]C2=[C]C([C][C]C2([C])[C]3[C][C]C4([C])[C]([C][C][C]4[C]13)[C]C=5[C][C][C][C]N5)=O;380.2978:[C]1[C]C2=[C]C([C][C]C2([C])[C]3[C][C]C4([C])[C]([C][C][C]4[C]13)[C]([C])C=5[C][C][C][C]N5)=O;381.3011:[C]1[C]C2=[C]C([C][C]C2([C])[C]3[C][C]C4([C])[C]([C][C][C]4[C]13)[C]([C])C=5[C][C][C][C]N5)=O;382.3051:[C]1[C]C2=[C]C([C][C]C2([C])[C]3[C][C]C4([C])[C]([C][C][C]4[C]13)[C]([C])C=5[C][C][C][C]N5)=O 395.318814932 CNP0386647 C27H41NO 56.0492:[C3H6N]+;79.0531:[C6H9-2H]+;81.0697:[C6H9]+;84.0799:[C5H7N+2H]+H+;91.0539:[C7H8-H]+;93.0698:[C7H11-2H]+;95.0847:[C7H11]+;97.1023:[C7H11+H]+H+;98.0965:[C6H10N+H]+H+;99.0996:[C6H10N+2H]+H+;105.0695:[C8H10-H]+;107.0852:[C8H13-2H]+;109.0633:[C7H8O]+H+;112.1123:[C7H11N+2H]+H+;119.0851:[C9H12-H]+;121.1003:[C8H12N-H]+;123.0817:[C8H10O]+H+;124.1116:[C8H14N]+;126.127:[C8H14N+H]+H+;133.1003:[C10H15-2H]+;134.1025:[C10H15-H]+;137.0948:[C9H12O]+H+;145.1004:[C11H14-H]+;147.0813:[C10H11O]+;147.1157:[C11H17-2H]+;150.1272:[C10H17N-H]+;151.1351:[C10H17N]+;152.1422:[C10H17N]+H+;161.0954:[C11H14O-H]+;173.0952:[C12H15O-2H]+;175.1145:[C12H16O-H]+;201.1267:[C14H18O-H]+;206.1902:[C14H23N]+H+;234.2216:[C16H27N]+H+;269.1893:[C19H27O-2H]+;324.2299:[C22H31NO-H]+;352.2654:[C24H35NO-H]+;352.2997:[C25H39N-H]+;366.2743:[C25H35NO]+H+;380.2978:[C26H38NO]+;381.3011:[C26H38NO]+H+;382.3051:[C26H38NO+H]+H+ UHFFFAOYSA LGMIOFBBNYCMNF 218.0721250135477 56.0492_12.1;79.0531_17.2;81.0697_34.4;84.0799_13.8;91.0539_11.2;93.0698_13.8;95.0847_20.7;97.1023_7.4;98.0965_999.0;99.0996_51.7;105.0695_16.5;107.0852_27.6;109.0633_13.1;112.1123_9.8;119.0851_17.2;121.1003_9.8;123.0817_8.1;124.1116_8.3;126.127_74.1;133.1003_15.8;134.1025_6.9;137.0948_7.9;145.1004_34.4;147.0813_9.8;147.1157_17.2;150.1272_9.3;151.1351_10.7;152.1422_11.2;161.0954_15.3;173.0952_10.5;175.1145_8.3;201.1267_7.8;206.1902_41.3;234.2216_11.5;269.1893_11.9;324.2299_7.4;352.2654_11.4;352.2997_9.3;366.2743_10.0;380.2978_29.3;381.3011_60.3;382.3051_12.1 42 50 587 587_CNP0386647 0.02345899344779052 0.8477066347348864 InChI=1S/C27H41NO/c1-17-10-14-27(28-16-17)18(2)24-23(29-27)15-22-20-9-8-19-7-5-6-12-25(19,3)21(20)11-13-26(22,24)4/h5,7-8,17-18,20-24,28H,6,9-16H2,1-4H3 753.0;1308.0;1392.0;753.0;1044.0;960.0;1060.0;1392.0;708.0;808.0;796.0;696.0;1504.0;1156.0;796.0;696.0;1504.0;808.0;708.0;1044.0;1144.0;1244.0;1349.0;1244.0;796.0;696.0;1516.0;1416.0;1416.0;1244.0;1504.0;1504.0;1416.0;1868.0;1416.0;808.0;653.0;753.0;1404.0;696.0;348.0;348.0;448.0 2 56.0492:[C]([C])[C][N];79.0531:[C]1[C]=[C][C][C][C]1;81.0697:[C][C]=[C][C]([C])[C];84.0799:[C][C][C]([C])[C][N];91.0539:[C]1[C]=[C]C(=[C])[C][C]1;93.0698:[C]1[C]=[C][C][C]([C])[C]1;95.0847:[C]1[C]=[C][C][C]([C])[C]1;97.1023:[C]([C])[C]([C])[C][C][C];98.0965:[C]1[C][C]([C])[C][N][C]1;99.0996:[C]1[C][C]([C])[C][N][C]1;105.0695:[C]1[C]=[C]C(=[C])[C]([C])[C]1;107.0852:[C]1[C]=[C]C(=[C])[C]([C])[C]1;109.0633:[C]1[C][C]([C]C1([C])[C])[O];112.1123:[C]1[C][C][C][N][C]1[C][C];119.0851:[C]1[C]=[C]C(=[C][C])[C]([C])[C]1;121.1003:[C]1[C]=[C]C(=[C][C])[C]([C])[C]1;123.0817:[C]([C])C1([C])[C][C][C]([C]1)[O];124.1116:[C]1[C][C]([C])[C][N][C]1[C][C];126.127:[C]1[C][C]([C])[C][N][C]1[C][C];131.0855:[C]1[C]=[C]C2=[C][C][C][C][C]2[C]1;133.1003:[C]1[C]=[C]C2=[C][C][C][C][C]2[C]1;134.1025:[C]1[C]=[C]C2=[C][C][C][C][C]2[C]1;137.0948:[C]1([C])[C]2[C]([C][C][C]2[C])O[C]1;143.0848:[C]1[C]=[C]C2=[C][C][C][C]([C])[C]2[C]1;145.1004:[C]1[C]=[C]C2=[C][C][C][C]C2([C])[C]1;147.1157:[C]1[C]=[C]C2=[C][C][C][C]C2([C])[C]1;150.1272:[C]1[C][C]([C])[C][N][C]1[C]([C])[C][C];151.1351:[C]1[C][C]([C])[C][N][C]1[C]([C])[C][C];152.1422:[C]1[C][C]([C])[C][N][C]1[C]([C])[C][C];157.1021:[C]1[C]=[C]C2=[C][C][C][C]([C][C])[C]2[C]1;185.1333:[C]1[C]=[C]C2=[C][C][C]([C]C2([C])[C]1)[C][C][C];201.1267:[C]1[C]=[C]C2=[C][C][C]([C]C2([C])[C]1)[C][C][C][O];206.1902:[C]1[C][C]([C])[C][N][C]1[C]([C])[C]2[C][C][C][C]2[C];225.1635:[C]1[C]=C([C])C([C])([C])[C]2[C][C]C3([C])[C]([C][C][C]3)[C]12;234.2216:[C]([C])C1([C])[C][C][C][C]1[C]([C])[C]2[C][C][C]([C])[C][N]2;269.1893:[C]1[C]=[C]C2=[C][C][C]3[C]([C][C]C4([C])[C]3[C][C]([C]4)[O])C2([C])[C]1;324.2299:[C]1[C]=[C]C2=[C][C][C]3[C]([C][C]C4([C])[C]3[C][C]5[C]4[C]([C])[C]([C])O5)C2([C])[C]1;352.2654:[C]1[C]=[C]C2=[C][C][C]3[C]([C][C]C4([C])[C]3[C][C]5[C]4[C]([C])C([C][C])([N])O5)C2([C])[C]1;352.2997:[C](=[C])C1=[C][C][C]2[C]([C][C]C([C])([C]2)[C][C]([C])[C]3[C][C][C]([C])[C][N]3)C1([C])[C][C];366.2743:[C]1[C]=[C]C2=[C][C][C]3[C]([C][C]C4([C])[C]3[C][C]5[C]4[C]C6([C][C][C][C][N]6)O5)C2([C])[C]1;380.2978:[C]1[C]=[C]C2=[C][C][C]3[C]([C][C]C4([C])[C]3[C][C]5[C]4[C]([C])C6([C][C][C][C][N]6)O5)C2([C])[C]1;381.3011:[C]1[C]=[C]C2=[C][C][C]3[C]([C][C]C4([C])[C]3[C][C]5[C]4[C]([C])C6([C][C][C][C][N]6)O5)C2([C])[C]1;382.3051:[C]1[C]=[C]C2=[C][C][C]3[C]([C][C]C4([C])[C]3[C][C]5[C]4[C]([C])C6([C][C][C][C][N]6)O5)C2([C])[C]1 395.31881493200007 CNP0193400 C27H41NO 56.0492:[C3H7N-H]+;79.0531:[C6H6]+H+;81.0697:[C6H8]+H+;84.0799:[C5H11N-H]+;91.0539:[C7H7]+;93.0698:[C7H9]+;95.0847:[C7H9+H]+H+;97.1023:[C7H12]+H+;98.0965:[C6H11N]+H+;99.0996:[C6H11N+H]+H+;105.0695:[C8H10-H]+;107.0852:[C8H10]+H+;109.0633:[C7H10O-H]+;112.1123:[C7H12N+H]+H+;119.0851:[C9H12-H]+;121.1003:[C9H12]+H+;123.0817:[C8H12O-H]+;124.1116:[C8H15N-H]+;126.127:[C8H15N]+H+;131.0855:[C10H11]+;133.1003:[C10H11+H]+H+;134.1025:[C10H11+2H]+H+;137.0948:[C9H12O]+H+;143.0848:[C11H13-2H]+;145.1004:[C11H14-H]+;147.1157:[C11H14]+H+;150.1272:[C10H17N-H]+;151.1351:[C10H17N]+;152.1422:[C10H17N]+H+;157.1021:[C12H15-2H]+;185.1333:[C14H18-H]+;201.1267:[C14H18O-H]+;206.1902:[C14H23N]+H+;225.1635:[C17H23-2H]+;234.2216:[C16H27N]+H+;269.1893:[C19H26O-H]+;324.2299:[C23H32O]+;352.2654:[C24H35NO-H]+;352.2997:[C25H38N]+;366.2743:[C25H35NO]+H+;380.2978:[C26H38NO]+;381.3011:[C26H38NO]+H+;382.3051:[C26H38NO+H]+H+ UHFFFAOYSA OYNIUJOJEWHJPN 209.9135445586988 56.0492_12.1;79.0531_17.2;81.0697_34.4;84.0799_13.8;91.0539_11.2;93.0698_13.8;95.0847_20.7;97.1023_7.4;98.0965_999.0;99.0996_51.7;105.0695_16.5;107.0852_27.6;109.0633_13.1;112.1123_9.8;119.0851_17.2;121.1003_9.8;123.0817_8.1;124.1116_8.3;126.127_74.1;131.0855_14.0;133.1003_15.8;134.1025_6.9;137.0948_7.9;143.0848_10.3;145.1004_34.4;147.1157_17.2;150.1272_9.3;151.1351_10.7;152.1422_11.2;157.1021_10.2;185.1333_13.8;201.1267_7.8;206.1902_41.3;225.1635_6.9;234.2216_11.5;269.1893_11.9;324.2299_7.4;352.2654_11.4;352.2997_9.3;366.2743_10.0;380.2978_29.3;381.3011_60.3;382.3051_12.1 43 50 587 587_CNP0193400 0.028265203964467592 0.8215769739173477 InChI=1S/C27H41NO/c1-16-5-8-23-17(2)25-24(28(23)15-16)14-22-20-7-6-18-13-19(29)9-11-26(18,3)21(20)10-12-27(22,25)4/h6,16,19-25,29H,2,5,7-15H2,1,3-4H3 1306.0;1449.0;1349.0;1101.0;1520.0;1320.0;1349.0;1392.0;653.0;753.0;1156.0;1056.0;1044.0;1349.0;1156.0;1056.0;796.0;653.0;1492.0;1144.0;1044.0;796.0;1156.0;1244.0;1056.0;696.0;796.0;1492.0;1244.0;1244.0;1392.0;1213.0;1813.0;753.0;753.0;696.0;696.0;348.0;348.0;448.0 2 56.0492:[C]([C])[C][N];79.0531:[C]([C])[C]C(=[C])[C];81.0697:[C]([C])[C]C(=[C])[C];84.0799:[C]1[C][C][C][N][C]1;91.0539:[C]1[C][C][C][C][C]1[C];93.0698:[C]1[C][C][C][C][C]1[C];95.0847:[C]([C][C][C])[C][C]=[C];97.1023:[C]([C])[C]([C])[C][C][C];98.0965:[C]1[C][C]([C])[C][N][C]1;99.0996:[C]1[C][C]([C])[C][N][C]1;105.0695:[C]1[C][C][C]C(=[C])[C]1[C];107.0852:[C]1[C][C][C]C(=[C])[C]1[C];109.0633:[C]1[C][C]([C]C(=[C])[C]1)[O];112.1123:[C][C][C]([C])[C][N][C][C];119.0851:[C][C]=C1[C][C][C][C][C]1[C];121.1003:[C][C]=C1[C][C][C][C][C]1[C];123.0817:[C]1[C][C]([C]C(=[C])[C]1[C])[O];124.1116:[C]1[C][C]([C])[C][N][C]1[C]=[C];126.127:[C]1[C][C]([C])[C]N([C]1)[C][C];133.1003:[C]1[C][C][C]N2[C]1C(=[C])[C][C]2;134.1025:[C]1[C][C][C]N2[C]1C(=[C])[C][C]2;137.0948:[C][C]=C1[C][C]([C][C][C]1[C])[O];145.1004:[C]1[C]=C2[C][C][C][C]C2([C])[C][C]1;147.0813:[C]1[C]=C2[C][C]([C][C][C]2[C][C]1)[O];147.1157:[C]1[C]=C2[C][C][C][C]C2([C])[C][C]1;150.1272:[C]1[C][C]([C])[C]N2[C]1C(=[C])[C][C]2;151.1351:[C]1[C][C]([C])[C]N2[C]1C(=[C])[C][C]2;152.1422:[C]1[C][C]([C])[C]N([C]1[C]=[C])[C][C];161.0954:[C]1[C]=C2[C][C]([C][C][C]2[C]([C])[C]1)[O];175.1145:[C]1[C]=C2[C][C]([C][C][C]2[C]([C][C])[C]1)[O];206.1902:[C]1[C][C]([C])[C]N([C]1)[C]2[C][C]C([C])([C][C])[C]2;251.1784:[C]1[C]=C2[C][C][C][C]C2([C])[C]3[C][C]C4([C])[C]([C][C][C]4)[C]13;269.1893:[C]1[C][C]([C][C]C1([C])[C]2[C][C]C3([C])[C]([C][C][C]3[C]=[C])[C]2)[O];324.2299:[C]1[C]=C2[C][C]([C][C]C2([C])[C]3[C][C]C4([C])[C]([C][C]5[C]4C(=[C])[C][N]5)[C]13)[O];352.2654:[C]1[C]=C2[C][C]([C][C]C2([C])[C]3[C][C]C4([C])[C]([C][C]5[C]4C(=[C])[C]([C][C])[N]5)[C]13)[O];352.2997:[C]1[C]=C([C])C([C])([C])[C]2[C][C]C3([C])[C]([C][C]4[C]3C(=[C])[C]5[C][C][C]([C])[C]N54)[C]12;366.2743:[C]1[C]=C2[C][C]([C][C][C]2[C]3[C][C]C4([C])[C]([C][C]5[C]4C(=[C])[C]6[C][C][C][C]N65)[C]13)[O];380.2978:[C]1[C]=C2[C][C]([C][C]C2([C])[C]3[C][C]C4([C])[C]([C][C]5[C]4C(=[C])[C]6[C][C][C][C]N65)[C]13)[O];381.3011:[C]1[C]=C2[C][C]([C][C]C2([C])[C]3[C][C]C4([C])[C]([C][C]5[C]4C(=[C])[C]6[C][C][C][C]N65)[C]13)[O];382.3051:[C]1[C]=C2[C][C]([C][C]C2([C])[C]3[C][C]C4([C])[C]([C][C]5[C]4C(=[C])[C]6[C][C][C][C]N65)[C]13)[O] 395.318814932 CNP0276977 C27H41NO 56.0492:[C3H6N]+;79.0531:[C6H8-H]+;81.0697:[C6H8]+H+;84.0799:[C5H8N+H]+H+;91.0539:[C7H9-2H]+;93.0698:[C7H9]+;95.0847:[C7H11]+;97.1023:[C7H12]+H+;98.0965:[C6H11N]+H+;99.0996:[C6H11N+H]+H+;105.0695:[C8H10-H]+;107.0852:[C8H10]+H+;109.0633:[C7H9O]+;112.1123:[C7H13N]+H+;119.0851:[C9H12-H]+;121.1003:[C9H12]+H+;123.0817:[C8H12O-H]+;124.1116:[C8H13N]+H+;126.127:[C8H14N+H]+H+;133.1003:[C9H12N-H]+;134.1025:[C9H12N]+;137.0948:[C9H14O-H]+;145.1004:[C11H14-H]+;147.0813:[C10H13O-2H]+;147.1157:[C11H14]+H+;150.1272:[C10H15N]+H+;151.1351:[C10H15N+H]+H+;152.1422:[C10H16N+H]+H+;161.0954:[C11H15O-2H]+;175.1145:[C12H17O-2H]+;206.1902:[C14H23N]+H+;251.1784:[C19H25-2H]+;269.1893:[C19H27O-2H]+;324.2299:[C22H31NO-H]+;352.2654:[C24H35NO-H]+;352.2997:[C25H37N]+H+;366.2743:[C25H35NO]+H+;380.2978:[C26H38NO]+;381.3011:[C26H38NO]+H+;382.3051:[C26H38NO+H]+H+ UHFFFAOYSA YICYZYBWKREESQ 203.4431814689473 56.0492_12.1;79.0531_17.2;81.0697_34.4;84.0799_13.8;91.0539_11.2;93.0698_13.8;95.0847_20.7;97.1023_7.4;98.0965_999.0;99.0996_51.7;105.0695_16.5;107.0852_27.6;109.0633_13.1;112.1123_9.8;119.0851_17.2;121.1003_9.8;123.0817_8.1;124.1116_8.3;126.127_74.1;133.1003_15.8;134.1025_6.9;137.0948_7.9;145.1004_34.4;147.0813_9.8;147.1157_17.2;150.1272_9.3;151.1351_10.7;152.1422_11.2;161.0954_15.3;175.1145_8.3;206.1902_41.3;251.1784_12.2;269.1893_11.9;324.2299_7.4;352.2654_11.4;352.2997_9.3;366.2743_10.0;380.2978_29.3;381.3011_60.3;382.3051_12.1 40 50 587 587_CNP0276977 0.052334932162242144 0.7906556155127569 InChI=1S/C27H41NO/c1-16-13-23(29)25-17(2)24-22(28(25)15-16)14-21-19-9-8-18-7-5-6-11-26(18,3)20(19)10-12-27(21,24)4/h5,7-8,16-17,19-25,29H,6,9-15H2,1-4H3 1306.0;1308.0;1392.0;1349.0;1044.0;960.0;1060.0;1392.0;1213.0;1449.0;796.0;696.0;796.0;696.0;1013.0;1213.0;1044.0;1144.0;1244.0;1592.0;1244.0;796.0;696.0;1056.0;1156.0;1256.0;1244.0;1449.0;1256.0;1813.0;1256.0;1001.0;753.0;696.0;696.0;348.0;348.0;448.0 2 56.0492:[C]([C])[C][N];79.0531:[C]1[C]=[C][C][C][C]1;81.0697:[C][C]=[C][C]([C])[C];84.0799:[C]([C])[C][N][C][C];91.0539:[C]1[C]=[C]C(=[C])[C][C]1;93.0698:[C]1[C]=[C][C][C]([C])[C]1;95.0847:[C]1[C]=[C][C][C]([C])[C]1;97.1023:[C]([C])[C]([C])[C][C][C];98.0965:[C]1([C])[C][C][C][N][C]1;99.0996:[C]([C])([C])[C][N][C][C];105.0695:[C]1[C]=[C]C(=[C])[C]([C])[C]1;107.0852:[C]1[C]=[C]C(=[C])[C]([C])[C]1;119.0851:[C]1[C]=[C]C(=[C][C])[C]([C])[C]1;121.1003:[C]1[C]=[C]C(=[C][C])[C]([C])[C]1;124.1116:[C]1([C])[C][C][C]([C][C])[N][C]1;126.127:[C]1([C])[C][C][C]([C][C])[N][C]1;131.0855:[C]1[C]=[C]C2=[C][C][C][C][C]2[C]1;133.1003:[C]1[C]=[C]C2=[C][C][C][C][C]2[C]1;134.1025:[C]1[C]=[C]C2=[C][C][C][C][C]2[C]1;137.0948:[C]1([C])[C][C]N([C])[C]1[C]([C])[O];143.0848:[C]1[C]=[C]C2=[C][C][C][C]([C])[C]2[C]1;145.1004:[C]1[C]=[C]C2=[C][C][C][C]C2([C])[C]1;147.1157:[C]1[C]=[C]C2=[C][C][C][C]C2([C])[C]1;150.1272:[C]1([C])[C][C][C]2[C]([C])[C][C]N2[C]1;151.1351:[C]1([C])[C][C][C]2[C]([C])[C][C]N2[C]1;152.1422:[C]1([C])[C][C][C]2[C]([C])[C][C]N2[C]1;157.1021:[C]1[C]=[C]C2=[C][C][C][C]([C][C])[C]2[C]1;185.1333:[C]1[C]=[C]C2=[C][C][C]([C]C2([C])[C]1)[C][C][C];206.1902:[C]1([C])[C][C][C]2[C]([C])[C]3[C]([C][C][C]3[C])N2[C]1;225.1635:[C]1[C]=C([C])C([C])([C])[C]2[C][C]C3([C])[C]([C][C][C]3)[C]12;234.2216:[C]([C])C1([C])[C][C][C]2[C]1[C]([C])[C]3[C][C][C]([C])[C]N23;324.2299:[C]1[C]=[C]C2=[C][C][C]3[C]([C][C]C4([C])[C]3[C][C]5[C]4[C][C]([C][O])[N]5)C2([C])[C]1;352.2654:[C]1[C]=[C]C2=[C][C][C]3[C]([C][C]C4([C])[C]3[C][C]5[C]4[C]([C])[C]([C]([C])[O])[N]5)C2([C])[C]1;352.2997:[C]1[C]=[C]C2=[C][C][C]3[C]([C][C]C4([C])[C]3[C][C]5[C]4[C]([C])[C]N5[C][C][C])C2([C])[C]1;366.2743:[C]1[C]=[C]C2=[C][C][C]3[C]([C][C]C4([C])[C]3[C][C]5[C]4[C][C]6[C]([C][C][C]N56)[O])C2([C])[C]1;380.2978:[C]1[C]=[C]C2=[C][C][C]3[C]([C][C]C4([C])[C]3[C][C]5[C]4[C]([C])[C]6[C]([C][C][C]N56)[O])C2([C])[C]1;381.3011:[C]1[C]=[C]C2=[C][C][C]3[C]([C][C]C4([C])[C]3[C][C]5[C]4[C]([C])[C]6[C]([C][C][C]N56)[O])C2([C])[C]1;382.3051:[C]1[C]=[C]C2=[C][C][C]3[C]([C][C]C4([C])[C]3[C][C]5[C]4[C]([C])[C]6[C]([C][C][C]N56)[O])C2([C])[C]1 395.318814932 CNP0332121 C27H41NO 56.0492:[C3H6N]+;79.0531:[C6H6]+H+;81.0697:[C6H8]+H+;84.0799:[C5H9N]+H+;91.0539:[C7H7]+;93.0698:[C7H9]+;95.0847:[C7H9+H]+H+;97.1023:[C7H12]+H+;98.0965:[C6H9N+2H]+H+;99.0996:[C6H11N+H]+H+;105.0695:[C8H10-H]+;107.0852:[C8H10]+H+;119.0851:[C9H12-H]+;121.1003:[C9H12]+H+;124.1116:[C8H13N]+H+;126.127:[C8H13N+2H]+H+;131.0855:[C10H11]+;133.1003:[C10H11+H]+H+;134.1025:[C10H11+2H]+H+;137.0948:[C8H13NO-2H]+;143.0848:[C11H13-2H]+;145.1004:[C11H14-H]+;147.1157:[C11H14]+H+;150.1272:[C10H15N]+H+;151.1351:[C10H15N+H]+H+;152.1422:[C10H15N+2H]+H+;157.1021:[C12H15-2H]+;185.1333:[C14H18-H]+;206.1902:[C14H21N+2H]+H+;225.1635:[C17H23-2H]+;234.2216:[C16H25N+2H]+H+;324.2299:[C22H30NO]+;352.2654:[C24H35NO-H]+;352.2997:[C25H37N]+H+;366.2743:[C25H35NO]+H+;380.2978:[C26H38NO]+;381.3011:[C26H38NO]+H+;382.3051:[C26H38NO+H]+H+ UHFFFAOYSA ROZBFXSBRDBBPF 195.78627319512267 56.0492_12.1;79.0531_17.2;81.0697_34.4;84.0799_13.8;91.0539_11.2;93.0698_13.8;95.0847_20.7;97.1023_7.4;98.0965_999.0;99.0996_51.7;105.0695_16.5;107.0852_27.6;119.0851_17.2;121.1003_9.8;124.1116_8.3;126.127_74.1;131.0855_14.0;133.1003_15.8;134.1025_6.9;137.0948_7.9;143.0848_10.3;145.1004_34.4;147.1157_17.2;150.1272_9.3;151.1351_10.7;152.1422_11.2;157.1021_10.2;185.1333_13.8;206.1902_41.3;225.1635_6.9;234.2216_11.5;324.2299_7.4;352.2654_11.4;352.2997_9.3;366.2743_10.0;380.2978_29.3;381.3011_60.3;382.3051_12.1 38 50 587 587_CNP0332121 0.03687444893133027 0.778913197423352 InChI=1S/C22H41N3O3/c1-7-23-21(28)24-17-11-13-22(6)12-10-16(19(26)18(22)15(17)5)14(4)20(27)25(8-2)9-3/h14-19,26H,7-13H2,1-6H3,(H2,23,24,28) 753.0;1492.0;1001.0;1492.0;1392.0;1256.0;1201.0;1244.0;1091.0;1201.0;1156.0;1001.0;1101.0;1201.0;1001.0;1201.0;1201.0;1101.0;1001.0;1001.0;1256.0;1144.0;696.0;1056.0;796.0;610.0;305.0;613.0;1044.0;305.0;348.0;348.0;448.0 2 56.0492:[C]([C])[N][C];81.0697:[C]([C])[C][C]([C])[C];84.0799:[C][C][C]([C][C])[N];95.0847:[C]([C])[C]([C])[C][C][C];97.1023:[C]([C])[C]([C])[C][C][C];99.0996:[C]([C])N=[C][N][C][C];107.0852:[C]1[C][C][C]([C])[C][C]1[C];109.0633:[C]1[C][C][C]([C][C]1[C])[O];112.1123:[C]([C])N([C][C])[C][C][C];121.1003:[C]1[C][C][C]([C])[C]C1([C])[C];123.0817:[C]([C])N=[C][N][C]([C])[C][C];124.1116:[C]1[C][C]([C]([C])[C][C]1[C])[N];126.127:[C]1[C][C]([C]([C])[C][C]1[C])[N];137.0948:[C]1[C][C][C]([C])[C]([C][O])[C]1[C];143.0848:[C]([C])[N]C([C]([C])[C][C][O])=O;145.1004:[C]([C])[N]C([C]([C])[C][C][O])=O;150.1272:[C]([C])C1([C])[C][C][C]([C]([C])[C]1)[N];151.1351:[C]([C])C1([C])[C][C][C]([C]([C])[C]1)[N];152.1422:[C]([C])C1([C])[C][C][C]([C]([C])[C]1)[N];157.1021:[C]([C])[N]C([C]([C])[C]([C])[C][O])=O;175.1145:[C]([C])N=[C][N][C]1[C][C][C]([C])[C][C]1[C];183.116:[C]([C])N([C])C([C]([C])[C]([C][C])[C][O])=O;185.1333:[C]([C])N([C][C])C([C]([C])[C]([C])[C][O])=O;206.1902:[C]([C])N=[C][N][C]1[C][C]C([C])([C][C])[C][C]1[C];225.1635:[C]([C])N=C([N][C]1[C][C][C]([C])[C]([C]1[C])[C][O])[O];251.1784:[C]1[C][C]([C]([C])[C]=O)[C]([C]2[C]([C])[C]([C][C]C12[C])[N])[O];324.2299:[C]([C])N=C([N][C]1[C][C]C2([C])[C][C][C]([C]([C])[C]=O)[C]([C]2[C]1[C])[O])[O];352.2654:[C]([C])N([C][C])C([C]([C])[C]1[C][C]C2([C])[C][C][C]([C]([C])[C]2[C]1[O])[N][C][O])=O;352.2997:[C]([C])N=C([N][C]([C][C][C]([C])[C][C][C][C]([C])C(N([C][C])[C][C])=O)[C][C])[O];366.2743:[C]([C])N([C][C])C([C]([C])[C]1[C][C]C2([C])[C][C][C]([C]([C])[C]2[C]1[O])[N]C(=[N])[O])=O;380.2978:[C]([C])N([C][C])C([C]([C])[C]1[C][C]C2([C])[C][C][C]([C]([C])[C]2[C]1[O])[N]C(=N[C])[O])=O;381.3011:[C]([C])N([C][C])C([C]([C])[C]1[C][C]C2([C])[C][C][C]([C]([C])[C]2[C]1[O])[N]C(=N[C])[O])=O;382.3051:[C]([C])N([C][C])C([C]([C])[C]1[C][C]C2([C])[C][C][C]([C]([C])[C]2[C]1[O])[N]C(=N[C])[O])=O 395.314792172 CNP0123916 C22H41N3O3 56.0492:[C3H7N-H]+;81.0697:[C6H10-H]+;84.0799:[C5H10N]+;95.0847:[C7H12-H]+;97.1023:[C7H12]+H+;99.0996:[C5H8N2+2H]+H+;107.0852:[C8H13-2H]+;109.0633:[C7H11O-2H]+;112.1123:[C7H14N]+;121.1003:[C9H15-2H]+;123.0817:[C7H12N2-H]+;124.1116:[C8H14N]+;126.127:[C8H14N+H]+H+;137.0948:[C9H15O-2H]+;143.0848:[C7H12NO2]+H+;145.1004:[C7H12NO2+2H]+H+;150.1272:[C10H18N-2H]+;151.1351:[C10H18N-H]+;152.1422:[C10H18N]+;157.1021:[C8H14NO2]+H+;175.1145:[C11H17N2-2H]+;183.116:[C10H18NO2-H]+;185.1333:[C10H19NO2]+;206.1902:[C13H21N2]+H+;225.1635:[C12H22N2O2-H]+;251.1784:[C15H25NO2]+;324.2299:[C18H31N2O3]+H+;352.2654:[C20H36N2O3]+;352.2997:[C20H38N3O2]+;366.2743:[C20H36N3O3]+;380.2978:[C21H38N3O3]+;381.3011:[C21H38N3O3]+H+;382.3051:[C21H38N3O3+H]+H+ UHFFFAOYSA NDGFAXBERKKHMQ 192.87855429587395 56.0492_12.1;81.0697_34.4;84.0799_13.8;95.0847_20.7;97.1023_7.4;99.0996_51.7;107.0852_27.6;109.0633_13.1;112.1123_9.8;121.1003_9.8;123.0817_8.1;124.1116_8.3;126.127_74.1;137.0948_7.9;143.0848_10.3;145.1004_34.4;150.1272_9.3;151.1351_10.7;152.1422_11.2;157.1021_10.2;175.1145_8.3;183.116_8.4;185.1333_13.8;206.1902_41.3;225.1635_6.9;251.1784_12.2;324.2299_7.4;352.2654_11.4;352.2997_9.3;366.2743_10.0;380.2978_29.3;381.3011_60.3;382.3051_12.1 33 50 587 587_CNP0123916 0.021440588697890874 1.0 InChI=1S/C27H45NO/c1-17-5-10-25(28-16-17)18(2)22-8-9-23-21-7-6-19-15-20(29)11-13-26(19,3)24(21)12-14-27(22,23)4/h6,17-18,20-25,28-29H,5,7-16H2,1-4H3 1044.0;1520.0;1044.0;348.0;348.0;1056.0;1044.0;1156.0;348.0;1056.0;708.0 2 81.0696:[C]1[C][C][C]([C])[C]1;91.0554:[C]1[C][C][C][C][C]1[C];95.0852:[C]1[C][C]C([C])([C])[C]1;98.0966:[C]1[C][C]([C])[C][N][C]1;99.0999:[C]1[C][C]([C])[C][N][C]1;107.0857:[C]1[C][C][C]C(=[C])[C]1[C];109.1015:[C]1[C][C]C([C])([C][C])[C]1;119.0858:[C][C]=C1[C][C][C][C][C]1[C];126.1272:[C]1[C][C]([C])[C][N][C]1[C][C];161.1329:[C]1[C]=C2[C][C][C][C]C2([C])[C]([C])[C]1;255.2117:[C]1[C]=C2[C][C][C][C]C2([C])[C]3[C][C]C4([C])[C][C][C][C]4[C]13 399.35011506 CNP0236404 C27H45NO 81.0696:[C6H9]+;91.0554:[C7H9-2H]+;95.0852:[C7H11]+;98.0966:[C6H12N]+;99.0999:[C6H12N]+H+;107.0857:[C8H10]+H+;109.1015:[C8H13]+;119.0858:[C9H12-H]+;126.1272:[C8H16N]+;161.1329:[C12H16]+H+;255.2117:[C19H27]+ UHFFFAOYSA SWTXHUUBYZNDAJ 65.12045725219805 81.0696_50.0;91.0554_76.6;95.0852_64.1;98.0966_999.0;99.0999_158.2;107.0857_33.3;109.1015_83.3;119.0858_45.8;126.1272_59.1;161.1329_91.6;255.2117_41.6 11 14 613 613_CNP0236404 1.0 0.8137668096938762 InChI=1S/C27H45NO/c1-17-5-10-25(28-16-17)18(2)22-8-9-23-21-7-6-19-15-20(29)11-13-26(19,3)24(21)12-14-27(22,23)4/h17-24,29H,5-16H2,1-4H3 1044.0;1044.0;448.0;1244.0;1156.0;1044.0;448.0;1156.0;908.0 2 81.0696:[C]1[C][C][C]([C])[C]1;95.0852:[C]1[C][C]C([C])([C])[C]1;98.0966:[C]1[C][C]([C])[C]N=[C]1;99.0999:[C]([C])C([C][C])=N[C];107.0857:[C]1[C][C][C][C]([C])[C]1[C];109.1015:[C]1[C][C]C([C])([C][C])[C]1;126.1272:[C]1[C][C]([C])[C]N=C1[C][C];161.1329:[C]1[C][C]2[C][C][C][C]C2([C])[C]([C])[C]1;255.2117:[C]1[C][C]2[C][C][C][C]C2([C])[C]3[C][C]C4([C])[C][C][C][C]4[C]13 399.35011506 CNP0224184 C27H45NO 81.0696:[C6H9]+;95.0852:[C7H11]+;98.0966:[C6H10N+H]+H+;99.0999:[C6H10N+2H]+H+;107.0857:[C8H12-H]+;109.1015:[C8H13]+;126.1272:[C8H14N+H]+H+;161.1329:[C12H18-H]+;255.2117:[C19H29-2H]+ UHFFFAOYSA MSKAAWFUKWQOQS 52.99286674392765 81.0696_50.0;95.0852_64.1;98.0966_999.0;99.0999_158.2;107.0857_33.3;109.1015_83.3;126.1272_59.1;161.1329_91.6;255.2117_41.6 9 14 613 613_CNP0224184 0.023234139555368915 0.760285347613397 InChI=1S/C27H45NO/c1-16-5-8-23-17(2)25-24(28(23)15-16)14-22-20-7-6-18-13-19(29)9-11-26(18,3)21(20)10-12-27(22,25)4/h16-25,29H,5-15H2,1-4H3 1449.0;1056.0;653.0;753.0;1156.0;1056.0;653.0;1156.0;1013.0 2 81.0696:[C]([C])[C][C]([C])[C];95.0852:[C]1[C][C][C][C][C]1[C];98.0966:[C]1[C][C]([C])[C][N][C]1;99.0999:[C]1[C][C]([C])[C][N][C]1;107.0857:[C]1[C][C][C][C]([C])[C]1[C];109.1015:[C]1[C][C][C][C]([C])[C]1[C];126.1272:[C]1[C][C]([C])[C][N][C]1[C][C];161.1329:[C]1[C][C]2[C][C][C][C]C2([C])[C]([C])[C]1;255.2117:[C]1[C][C]2[C][C][C][C]C2([C])[C]3[C][C]C4([C])[C]([C][C][C]4)[C]13 399.35011506 CNP0231101 C27H45NO 81.0696:[C6H10-H]+;95.0852:[C7H10]+H+;98.0966:[C6H11N]+H+;99.0999:[C6H11N+H]+H+;107.0857:[C8H12-H]+;109.1015:[C8H12]+H+;126.1272:[C8H15N]+H+;161.1329:[C12H18-H]+;255.2117:[C19H27]+ UHFFFAOYSA JALVTHFTYRPDMB 49.510129478730754 81.0696_50.0;95.0852_64.1;98.0966_999.0;99.0999_158.2;107.0857_33.3;109.1015_83.3;126.1272_59.1;161.1329_91.6;255.2117_41.6 9 14 613 613_CNP0231101 0.03365784368090488 0.5949885851213491 InChI=1S/C27H45NO/c1-17-10-14-27(28-16-17)18(2)24-23(29-27)15-22-20-9-8-19-7-5-6-12-25(19,3)21(20)11-13-26(22,24)4/h17-24,28H,5-16H2,1-4H3 1044.0;796.0;708.0;808.0;1244.0;796.0;708.0;1244.0 2 81.0696:[C]1[C][C][C][C][C]1;95.0852:[C]1[C][C][C][C]([C])[C]1;98.0966:[C]1[C][C]([C])[C][N][C]1;99.0999:[C]1[C][C]([C])[C][N][C]1;107.0857:[C]1[C][C][C]([C][C])[C][C]1;109.1015:[C]1[C][C][C]([C])[C]([C])[C]1;126.1272:[C]1[C][C]([C])[C][N][C]1[C][C];161.1329:[C]1[C][C][C]2[C][C][C][C]([C][C])[C]2[C]1 399.35011506000006 CNP0085483 C27H45NO 81.0696:[C6H9]+;95.0852:[C7H12-H]+;98.0966:[C6H11N]+H+;99.0999:[C6H11N+H]+H+;107.0857:[C8H13-2H]+;109.1015:[C8H14-H]+;126.1272:[C8H15N]+H+;161.1329:[C12H19-2H]+ UHFFFAOYSA KOZCINYDCJVLDW 38.74592872294062 81.0696_50.0;95.0852_64.1;98.0966_999.0;99.0999_158.2;107.0857_33.3;109.1015_83.3;126.1272_59.1;161.1329_91.6 8 14 613 613_CNP0085483 0.02279171405674437 0.568675210886284 InChI=1S/C27H45NO/c1-18(2)7-6-8-19(3)22-11-12-23-21-10-9-20-17-25(29)28-16-15-26(20,4)24(21)13-14-27(22,23)5/h17-19,21-24H,6-16H2,1-5H3,(H,28,29) 1044.0;1044.0;1757.0;1244.0;1044.0;1492.0;1244.0;1056.0 2 81.0696:[C]1[C][C][C]([C])[C]1;95.0852:[C]1[C][C]C([C])([C])[C]1;98.0966:[C]([C][C]([C])[C][C])[N];107.0857:[C]1[C][C]([C][C])[C]([C])[C]1;109.1015:[C]1[C][C]([C][C])[C]([C])[C]1;119.0858:[C]1[C]C(=[C])[C]([C])[C]([C])[C]1;161.1329:[C]1[C][C]([C][C])C2([C])[C][C][C][C][C]12;255.2117:[C]1[C]C2=[C][C]=N[C][C]C2([C])[C]3[C][C][C]([C])[C]([C][C])[C]13 399.35011506000006 CNP0027969 C27H45NO 81.0696:[C6H9]+;95.0852:[C7H11]+;98.0966:[C6H10N+H]+H+;107.0857:[C8H13-2H]+;109.1015:[C8H13]+;119.0858:[C9H12-H]+;161.1329:[C12H19-2H]+;255.2117:[C18H25N]+ UHFFFAOYSA FKEMOURCBNXSDQ 37.03238976090497 81.0696_50.0;95.0852_64.1;98.0966_999.0;107.0857_33.3;109.1015_83.3;119.0858_45.8;161.1329_91.6;255.2117_41.6 8 14 613 613_CNP0027969 0.021825231709835562 0.4694784443544436 InChI=1S/C27H45NO/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28-29)13-15-26(20,4)25(22)14-16-27(23,24)5/h17-19,22-25,29H,6-16H2,1-5H3 1044.0;1409.0;1044.0;1244.0;1044.0;1409.0;1244.0;918.0 2 81.0696:[C]1[C][C][C]([C])[C]1;91.0554:[C]1[C][C][C]=[C][C]1[C];95.0852:[C]1[C][C]C([C])([C])[C]1;107.0857:[C]1[C][C]([C][C])[C]([C])[C]1;109.1015:[C]1[C][C]([C][C])[C]([C])[C]1;119.0858:[C][C]C1=[C][C][C][C][C]1[C];161.1329:[C]1[C][C]([C][C])C2([C])[C][C][C][C][C]12;255.2117:[C]1[C]C2=[C]C([C][C]C2([C])[C]3[C][C][C]([C])[C]([C][C])[C]13)=[N] 399.35011506 CNP0192032 C27H45NO 81.0696:[C6H9]+;91.0554:[C7H8-H]+;95.0852:[C7H11]+;107.0857:[C8H13-2H]+;109.1015:[C8H13]+;119.0858:[C9H12-H]+;161.1329:[C12H19-2H]+;255.2117:[C18H25N]+ UHFFFAOYSA QNTASHOAVRSLMD 30.572650966411985 81.0696_50.0;91.0554_76.6;95.0852_64.1;107.0857_33.3;109.1015_83.3;119.0858_45.8;161.1329_91.6;255.2117_41.6 8 14 613 613_CNP0192032 0.019135620871412348 1.0 InChI=1S/C26H47N5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-25-29-22-19-24-31(25)23-18-17-21-30-26(27)28/h9-10H,2-6,11-24H2,1H3,(H4,27,28,30) 348.0;696.0;348.0;696.0;696.0;348.0;696.0;696.0;796.0 2 57.0695:[C]([C])[C][C];69.0697:[C](=[C])[C][C][C];71.0853:[C]([C])[C][C][C];81.0703:[C]([C])[C][C]C#[C];83.0836:[C](=[C])[C][C][C][C];85.1013:[C]([C])[C][C][C][C];95.0851:[C]([C])[C][C][C]C#[C];97.1015:[C](=[C])[C][C][C][C][C];119.0861:[C]([C])[C][C][C]C#C[C]=[C] 429.383146504 CNP0268583 C26H47N5 57.0695:[C4H9]+;69.0697:[C5H8]+H+;71.0853:[C5H11]+;81.0703:[C6H8]+H+;83.0836:[C6H10]+H+;85.1013:[C6H13]+;95.0851:[C7H10]+H+;97.1015:[C7H12]+H+;119.0861:[C9H12-H]+ UHFFFAOYSA UCROSHPNLXUYKT 8.728821947891042 57.0695_44.1;69.0697_13.2;71.0853_15.8;81.0703_25.6;83.0836_14.6;85.1013_14.4;95.0851_20.4;97.1015_19.3;119.0861_11.2 9 18 1157 1157_CNP0268583 1.0 0.75119193226639 InChI=1S/C28H48N2O/c1-18(2)16-26(31)29-21-12-14-27(4)20(17-21)8-9-22-24-11-10-23(19(3)30(6)7)28(24,5)15-13-25(22)27/h16,19-25H,8-15,17H2,1-7H3,(H,29,31)/p+1 448.0;1001.0;1101.0;1044.0;765.0;1592.0;1001.0;1101.0;1244.0 2 57.0695:C([C])([C])=[C];69.0697:[C][C][C][C][C];71.0853:[C][C][C][C][C];81.0703:[C]1[C][C][C]([C])[C]1;83.0836:C([C])([C])=[C][C]=[N+];85.1013:[C][C][C][C]([C])[C];95.0851:[C]1[C][C][C][C][C]1[C];97.1015:[C]1[C][C][C][C][C]1[C];102.0893:[C][C][C]([C])[N+]=[C][O] 429.38394060809 CNP0104380 C28H49N2O+ 57.0695:[C4H7+H]+H+;69.0697:[C5H9]+;71.0853:[C5H9+H]+H+;81.0703:[C6H9]+;83.0836:[C5H7N+H]+H+;85.1013:[C6H10+2H]+H+;95.0851:[C7H11]+;97.1015:[C7H11+H]+H+;102.0893:[C5H9NO+2H]+H+ UHFFFAOYSA MGEUOPIPYIANSI 6.5570206254455465 57.0695_44.1;69.0697_13.2;71.0853_15.8;81.0703_25.6;83.0836_14.6;85.1013_14.4;95.0851_20.4;97.1015_19.3;102.0893_11.2 9 18 1157 1157_CNP0104380 0.8838444799349608 1.0 InChI=1S/C39H77NO5/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-37(43)39(45)40-35(34-41)38(44)36(42)32-30-28-26-24-22-16-14-12-10-8-6-4-2/h24,26,35-38,41-44H,3-23,25,27-34H2,1-2H3,(H,40,45) 348.0;796.0;796.0;696.0;796.0;696.0;796.0;796.0;653.0;753.0;696.0;348.0;348.0;653.0;653.0;653.0;653.0;753.0;653.0;653.0;808.0;448.0;348.0;696.0;348.0;448.0 2 71.0859:[C]([C])[C][C][C];81.0696:[C]([C])[C][C][C]=[C];87.0435:[C]([C])[C]([C][O])[O];89.0594:[C]([C])[C]([C][O])[O];95.0858:[C]([C])[C][C][C][C]=[C];97.1004:[C]([C])[C][C][C][C]=[C];109.1019:[C]([C])[C][C][C][C][C]=[C];123.1176:[C]([C])[C][C][C][C][C][C]=[C];133.0851:[C]([C])[C]([C]([C][C][O])[O])[O];159.117:[C]([C])[C][C][C][C][C](C(=[N])[O])[O];245.1559:[C]([C])[C][C][C][C][C][C](C(=N[C]([C][O])[C][O])[O])[O];255.2318:[C]([C])[C][C][C][C][C][C][C][C]=[C][C][C][C][C]([C][O])[O];256.2342:[C]([C])[C][C][C][C][C][C][C][C]=[C][C][C][C][C]([C][O])[O];269.2485:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C](C(=[N])[O])[O];270.2566:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C](C(=[N])[O])[O];283.2629:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C](C(=[N])[O])[O];284.2664:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C](C(=[N])[O])[O];285.2702:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C](C(=[N])[O])[O];311.2936:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C](C(=[N])[O])[O];312.2959:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C](C(=[N])[O])[O];325.2711:[C]([C])[C][C][C][C][C][C][C][C]=[C][C][C][C][C]([C]([C]([C])N=[C][O])[O])[O];341.2422:[C]([C])[C][C][C][C][C][C][C][C]=[C][C][C][C][C]([C]([C]([C][O])N=[C][O])[O])[O];385.3448:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C](C(=N[C][C][O])[O])[O];427.3567:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C](C(=N[C][C]([C]([C])[O])[O])[O])[O];445.3658:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C](C(=N[C]([C][O])[C]([C][O])[O])[O])[O];446.3699:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C](C(=N[C]([C][O])[C]([C][O])[O])[O])[O] 639.580174564 CNP0129163 C39H77NO5 71.0859:[C5H11]+;81.0696:[C6H10-H]+;87.0435:[C4H8O2-H]+;89.0594:[C4H8O2]+H+;95.0858:[C7H12-H]+;97.1004:[C7H12]+H+;109.1019:[C8H14-H]+;123.1176:[C9H16-H]+;133.0851:[C6H12O3]+H+;159.117:[C8H15NO2+H]+H+;245.1559:[C12H23NO4]+;255.2318:[C16H31O2]+;256.2342:[C16H31O2]+H+;269.2485:[C16H31NO2]+;270.2566:[C16H31NO2]+H+;283.2629:[C17H33NO2]+;284.2664:[C17H33NO2]+H+;285.2702:[C17H33NO2+H]+H+;311.2936:[C19H37NO2]+;312.2959:[C19H37NO2]+H+;325.2711:[C19H33NO3+H]+H+;341.2422:[C19H36NO4-H]+;385.3448:[C23H46NO3]+H+;427.3567:[C25H48NO4]+H+;445.3658:[C25H50NO5]+H+;446.3699:[C25H50NO5+H]+H+ UHFFFAOYSA UFCCKRLRJHVCPX 158.6675830874033 71.0859_5.0;81.0696_14.0;87.0435_4.9;89.0594_9.4;95.0858_18.0;97.1004_7.4;109.1019_8.2;123.1176_8.1;133.0851_6.3;159.117_4.6;245.1559_4.9;255.2318_129.9;256.2342_23.0;269.2485_7.4;270.2566_4.3;283.2629_999.0;284.2664_179.8;285.2702_12.0;311.2936_139.9;312.2959_16.0;325.2711_14.0;341.2422_5.5;385.3448_4.2;427.3567_11.0;445.3658_44.0;446.3699_11.0 26 39 1382 1382_CNP0129163 1.0 1.0 InChI=1S/C25H49NO4/c1-4-5-6-7-8-9-10-11-12-13-15-18-24(30-3)19-16-14-17-20-25(28)26-23(21-27)22-29-2/h14,16,23-24,27H,4-13,15,17-22H2,1-3H3,(H,26,28) 796.0;796.0;653.0;653.0 2 83.0853:[C]([C])[C][C][C][C];97.1019:[C]([C])[C][C][C][C][C];309.2782:[C]([C])[C][C][C][C][C][C][C][C][C][C]([C][C]=[C][C][C]C(=[N])[O])O[C];310.2813:[C]([C])[C][C][C][C][C][C][C][C][C][C]([C][C]=[C][C][C]C(=[N])[O])O[C] 427.366159048 CNP0370931 C25H49NO4 83.0853:[C6H12-H]+;97.1019:[C7H14-H]+;309.2782:[C19H35NO2]+;310.2813:[C19H35NO2]+H+ UHFFFAOYSA GSYGVFBYRIDTHY 164.55917237162646 83.0853_96.3;97.1019_74.9;309.2782_999.0;310.2813_303.3 4 10 1099 1099_CNP0370931 1.0 0.957985624632869 InChI=1S/C25H49NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(29)30-23(21-24(27)28)22-26(2,3)4/h23H,5-22H2,1-4H3 796.0;796.0;753.0;653.0 2 83.0853:[C]([C])[C][C][C][C];97.1019:[C]([C])[C][C][C][C][C];309.2782:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]C(=O)O[C][C];310.2813:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]C(=O)O[C][C] 427.366159048 CNP0149553 C25H49NO4 83.0853:[C6H12-H]+;97.1019:[C7H14-H]+;309.2782:[C20H38O2-H]+;310.2813:[C20H38O2]+ UHFFFAOYSA FNPHNLNTJNMAEE 157.64532153350052 83.0853_96.3;97.1019_74.9;309.2782_999.0;310.2813_303.3 4 10 1099 1099_CNP0149553 0.9781422629254425 1.0 InChI=1S/C22H26O6/c1-23-17-7-5-13(9-19(17)25-3)21-15-11-28-22(16(15)12-27-21)14-6-8-18(24-2)20(10-14)26-4/h5-10,15-16,21-22H,11-12H2,1-4H3/t15-,16-,21+,22+/m0/s1 CCMSLIB00004694940 PEUUVVGQIVMSAW 1071 1071_CCMSLIB00004694940 1.0 1.0 InChI=1S/C33H24O13/c1-14-27(37)28(38)29(39)33(41-14)44-20-9-4-16-6-11-24(36)45-30(16)26(20)25-19(34)8-3-17-12-22(32(40)46-31(17)25)42-18-7-2-15-5-10-23(35)43-21(15)13-18/h2-14,27-29,33-34,37-39H,1H3/t14-,27-,28+,29+,33-/m0/s1 CCMSLIB00004713069 IKMYHRZEPWIULH 1407 1407_CCMSLIB00004713069 1.0 1.0 InChI=1S/C21H42N6O9/c22-4-3-12(28)18(32)27-11-5-15(26)21(6-13(11)29,35-19-10(25)2-1-9(7-23)33-19)36-20-17(31)16(30)14(8-24)34-20/h9-17,19-20,28-31H,1-8,22-26H2,(H,27,32) 1018.0;696.0;1144.0;1156.0;348.0;448.0 2 89.0592:[C][C][C]([C][O])[O];175.0952:[C]([C][C](C(=N[C][C]([C])[O])[O])[O])[N];321.1722:[C]1[C][C]O[C]([C]1[N])O[C]([C][C][O])O[C]2[C]([C]([C]([C][N])O2)[O])[O];365.2001:[C]([C][C](C(=N[C][C]([C][C]([C][N])O[C]1[C]([C]([C]([C][N])O1)[O])[O])[O])[O])[O])[N];479.2695:[C]1[C][C]([C][N])O[C]([C]1[N])OC2([C][C]([C]([C][C]2[N])N=C([C][O])[O])[O])O[C]3[C]([C]([C]([C][N])O3)[O])[O];480.2732:[C]1[C][C]([C][N])O[C]([C]1[N])OC2([C][C]([C]([C][C]2[N])N=C([C][O])[O])[O])O[C]3[C]([C]([C]([C][N])O3)[O])[O] 522.301326924 CNP0217191 C21H42N6O9 89.0592:[C4H7O2+H]+H+;175.0952:[C7H14N2O3]+H+;321.1722:[C13H23N2O7+H]+H+;365.2001:[C14H27N4O7+H]+H+;479.2695:[C19H36N5O9]+H+;480.2732:[C19H36N5O9+H]+H+ UHFFFAOYSA VKCJIMYQKDCKLH 475.8490775971612 89.0592_592.8;175.0952_472.1;321.1722_966.1;365.2001_483.0;479.2695_999.0;480.2732_450.1 6 11 1217 1217_CNP0217191 1.0 0.9998085904003994 InChI=1S/C32H42O6/c1-19(24-12-11-21(3)29(36)38-24)9-8-10-20(2)28-23(34)17-26-30(5)16-14-27(35)32(7,18-37-22(4)33)25(30)13-15-31(26,28)6/h8-12,25-27,35H,13-18H2,1-7H3 1156.0;1492.0;696.0;360.0;360.0 2 89.0592:[C]([C])([C][O])[C][O];321.1722:[C]([C]=[C]C([C])=[C]C1([C])[C][C][C][C]([C])[C]1)=C([C])c2[c][c]c([C])c(=O)o2;365.2001:[C]([C]=[C]C([C])=C1C([C][C]2[C]([C])[C][C][C]C21[C])=O)=C([C])c3[c][c]c([C])c(=O)o3;479.2695:[C]([C]=[C]C([C])=C1C([C][C]2C3([C])[C][C][C](C([C])([C][O])[C]3[C][C]C21[C])[O])=O)=C([C])c4[c][c]c([C])c(=O)o4;480.2732:[C]([C]=[C]C([C])=C1C([C][C]2C3([C])[C][C][C](C([C])([C][O])[C]3[C][C]C21[C])[O])=O)=C([C])c4[c][c]c([C])c(=O)o4 522.2981390639999 CNP0429055 C32H42O6 89.0592:[C4H7O2+H]+H+;321.1722:[C22H26O2-H]+;365.2001:[C24H28O3]+H+;479.2695:[C30H39O5]+;480.2732:[C30H39O5]+H+ UHFFFAOYSA GEYHHWYPUNCZRT 475.757995515748 89.0592_592.8;321.1722_966.1;365.2001_483.0;479.2695_999.0;480.2732_450.1 5 11 1217 1217_CNP0429055 0.02865439494898087 0.9438054060771572 InChI=1S/C32H42O6/c1-18(33)37-32(6,27-21-16-22(17-21)28(35)36-27)25-12-14-30(4)24-9-8-23-19(7-10-26(34)38-29(23,2)3)15-20(24)11-13-31(25,30)5/h7,10,15,21-23,25,27H,8-9,11-14,16-17H2,1-6H3 896.0;796.0;1244.0;1256.0;360.0;360.0 2 89.0592:C([C])(=O)O[C][C];181.0399:[C]12[C][C]([C]1)C(=O)O[C]2[C]([C])O[C]=O;207.0549:[C]12[C][C]([C]1)C(=O)O[C]2C([C])([C][C])O[C]=O;365.2001:[C]1[C][C][C]=[C]C=2[C][C]C3([C])[C]([C][C]C3([C])C12)C([C])([C]4[C]5[C][C]([C]5)C(=O)O4)[O];479.2695:[C]1[C][C]2C([C]=[C]C(=O)OC2([C])[C])=[C]C=3[C][C]C4([C])[C]([C][C]C4([C])C13)C([C])([C]5[C]6[C][C]([C]6)C(=O)O5)[O];480.2732:[C]1[C][C]2C([C]=[C]C(=O)OC2([C])[C])=[C]C=3[C][C]C4([C])[C]([C][C]C4([C])C13)C([C])([C]5[C]6[C][C]([C]6)C(=O)O5)[O] 522.2981390639999 CNP0242207 C32H42O6 89.0592:[C4H6O2+2H]+H+;181.0399:[C9H10O4-H]+;207.0549:[C11H13O4-2H]+;365.2001:[C24H31O3-2H]+;479.2695:[C30H39O5]+;480.2732:[C30H39O5]+H+ UHFFFAOYSA XVPNHPJRBZKAFN 449.10893191302944 89.0592_592.8;181.0399_713.6;207.0549_647.7;365.2001_483.0;479.2695_999.0;480.2732_450.1 6 11 1217 1217_CNP0242207 0.033304824078417825 0.9223645014139348 InChI=1S/C32H42O6/c1-16-7-9-21-14-18(3)24(33)12-8-17(2)23-11-10-22-26(19(4)13-20(5)27(22)34)31(23,6)28(35)25-29(36)32(21,15-16)38-30(25)37/h7-11,14,16,19-24,26-27,33-34,36H,12-13,15H2,1-6H3 1392.0;1056.0;696.0;1044.0;1392.0;1868.0;696.0;796.0 2 181.0399:[C]([C])[C]C1([C])C(=C([C]=O)C(=O)O1)[O];189.0441:[C]1=[C][C]([C])[C]C2([C]1)[C]=C([C]=O)C(=O)O2;207.0549:[C]1=[C][C]([C])[C]C2([C]1)C(=C([C]=O)C(=O)O2)[O];233.0702:[C]1=[C][C][C]C2([C]1[C]=C([C])[C][O])C(=[C]C(=O)O2)[O];321.1722:[C]([C])[C][C]1C(=C(C([C]([C])[C]2[C]([C])[C][C]([C])[C]([C]2)[O])=O)C(=O)O1)[O];365.2001:[C]1=[C][C]([C])[C][C]([C]1[C])C(=[C]C(C2([C])[C][C]=[C][C]3[C]2[C]([C])[C][C]([C])[C]3[O])=O)[O];479.2695:[C]1=[C][C]([C])[C]C2([C]1[C]=[C][C])C(=C(C(C3([C])[C]([C]=[C][C]4[C]3[C]([C])[C][C]([C])[C]4[O])C([C])=[C])=O)C(=O)O2)[O];480.2732:[C]1=[C][C]([C])[C]C2([C]1[C]=[C][C])C(=C(C(C3([C])[C]([C]=[C][C]4[C]3[C]([C])[C][C]([C])[C]4[O])C([C])=[C])=O)C(=O)O2)[O] 522.298139064 CNP0429650 C32H42O6 181.0399:[C9H8O4]+H+;189.0441:[C11H8O3]+H+;207.0549:[C11H10O4]+H+;233.0702:[C13H13O4]+;321.1722:[C18H24O5]+H+;365.2001:[C24H31O3-2H]+;479.2695:[C30H38O5]+H+;480.2732:[C30H38O5+H]+H+ UHFFFAOYSA HSYVPCHWTWYJJS 438.9062972061863 181.0399_713.6;189.0441_790.4;207.0549_647.7;233.0702_636.7;321.1722_966.1;365.2001_483.0;479.2695_999.0;480.2732_450.1 8 11 1217 1217_CNP0429650 0.03150374050709504 0.9200324105229422 InChI=1S/C32H42O6/c1-6-30-22(4)12-13-32(38-30)18-26-16-25(37-32)11-10-21(3)14-20(2)8-7-9-24(19-33)27-17-29(34)23(5)15-28(27)31(35)36-26/h7-10,15,17,19-20,22,25-26,30,34H,6,11-14,16,18H2,1-5H3 1604.0;1532.0;708.0;2120.0;1404.0;1504.0;1268.0;696.0;796.0 2 89.0592:[C]([C])[C]O[C][O];181.0399:[C]([C])=C([C]=O)c1[c][c]c([C])[c]c1[C]=O;189.0441:c1([C])[c]c(c([c]c1[O])C(=[C])[C]=O)[C]=O;207.0549:c1([C])[c]c(c([c]c1[O])[C][C]=O)C(=O)O[C];233.0702:c1([C])[c]c([c][c]c1[O])C(=O)O[C]2[C][C]O[C][C]2;321.1722:[C]([C])[C]([C]([C])[C])OC([C])([C][C]OC(c1[c]c([C])c([c][c]1)[O])=O)[O];365.2001:[C]1=[C][C]=C([C]=O)c2[c][c]c([C])[c]c2C(=O)O[C]([C][C][C][C]=C([C])[C][C]1[C])[C];479.2695:[C]1=[C][C]=[C]c2[c]c(c([C])[c]c2C(=O)O[C]3[C][C]([C][C]=C([C])[C][C]1[C])OC4([C][C][C]([C])[C]([C])O4)[C]3)[O];480.2732:[C]1=[C][C]=[C]c2[c]c(c([C])[c]c2C(=O)O[C]3[C][C]([C][C]=C([C])[C][C]1[C])OC4([C][C][C]([C])[C]([C])O4)[C]3)[O] 522.2981390639999 CNP0293689 C32H42O6 89.0592:[C4H6O2+2H]+H+;181.0399:[C12H7O2-2H]+;189.0441:[C11H8O3]+H+;207.0549:[C11H8O4+2H]+H+;233.0702:[C13H12O4]+H+;321.1722:[C18H23O5+H]+H+;365.2001:[C24H26O3+2H]+H+;479.2695:[C30H38O5]+H+;480.2732:[C30H38O5+H]+H+ UHFFFAOYSA JGPJFMHMGCEUNW 437.79657390683474 89.0592_592.8;181.0399_713.6;189.0441_790.4;207.0549_647.7;233.0702_636.7;321.1722_966.1;365.2001_483.0;479.2695_999.0;480.2732_450.1 9 11 1217 1217_CNP0293689 0.0284897602662256 0.9181668774061046 InChI=1S/C32H42O6/c1-16-7-9-21-14-18(3)24(33)12-8-17(2)23-11-10-22-26(19(4)13-20(5)27(22)34)31(23,6)28(35)25-29(36)32(21,15-16)38-30(25)37/h7-11,14,16,19-24,26-27,33-35H,12-13,15H2,1-6H3 1392.0;1156.0;696.0;1144.0;1392.0;1868.0;696.0;796.0 2 181.0399:[C]([C])[C]C1([C])C(C(=[C][O])C(=O)O1)=O;189.0441:[C]1=[C][C]([C])[C]C2([C]1)C(C(=[C])C(=O)O2)=O;207.0549:[C]1=[C][C]([C])[C]C2([C]1)C(C(=[C][O])C(=O)O2)=O;233.0702:[C]1=[C][C][C]C2([C]1[C]=[C][C])C(C(=[C][O])C(=O)O2)=O;321.1722:[C]([C])[C][C]1C(C(=C([C]([C])[C]2[C]([C])[C][C]([C])[C]([C]2)[O])[O])C(=O)O1)=O;365.2001:[C]1=[C][C]([C])[C][C]([C]1[C])C([C]=C(C2([C])[C][C]=[C][C]3[C]2[C]([C])[C][C]([C])[C]3[O])[O])=O;479.2695:[C]1=[C][C]([C])[C]C2([C]1[C]=[C][C])C(C(=C(C3([C])[C]([C]=[C][C]4[C]3[C]([C])[C][C]([C])[C]4[O])C([C])=[C])[O])C(=O)O2)=O;480.2732:[C]1=[C][C]([C])[C]C2([C]1[C]=[C][C])C(C(=C(C3([C])[C]([C]=[C][C]4[C]3[C]([C])[C][C]([C])[C]4[O])C([C])=[C])[O])C(=O)O2)=O 522.298139064 CNP0073169 C32H42O6 181.0399:[C9H8O4]+H+;189.0441:[C11H7O3+H]+H+;207.0549:[C11H10O4]+H+;233.0702:[C13H11O4+H]+H+;321.1722:[C18H24O5]+H+;365.2001:[C24H31O3-2H]+;479.2695:[C30H38O5]+H+;480.2732:[C30H38O5+H]+H+ UHFFFAOYSA OKJZPOMSUURQNQ 436.9088616939606 181.0399_713.6;189.0441_790.4;207.0549_647.7;233.0702_636.7;321.1722_966.1;365.2001_483.0;479.2695_999.0;480.2732_450.1 8 11 1217 1217_CNP0073169 0.030886154233797918 0.8482215901820914 InChI=1S/C32H42O6/c1-18-8-12-26(37-29(18)35)19(2)25-17-27(36-20(3)33)32(7)24-11-10-23-21(9-13-28(34)38-30(23,4)5)16-22(24)14-15-31(25,32)6/h8-9,13,16,19,23,25-27H,10-12,14-15,17H2,1-7H3 1256.0;360.0;360.0 2 365.2001:[C]1[C][C][C]=[C]C=2[C][C]C3([C])[C]([C][C](C3([C])C12)[O])[C]([C])[C]4[C][C]=C([C])C(=O)O4;479.2695:[C]1[C][C]2C([C]=[C]C(=O)OC2([C])[C])=[C]C=3[C][C]C4([C])[C]([C][C](C4([C])C13)[O])[C]([C])[C]5[C][C]=C([C])C(=O)O5;480.2732:[C]1[C][C]2C([C]=[C]C(=O)OC2([C])[C])=[C]C=3[C][C]C4([C])[C]([C][C](C4([C])C13)[O])[C]([C])[C]5[C][C]=C([C])C(=O)O5 522.298139064 CNP0156852 C32H42O6 365.2001:[C24H31O3-2H]+;479.2695:[C30H39O5]+;480.2732:[C30H39O5]+H+ UHFFFAOYSA BKBKEBSSMOWKJE 403.6254612861455 365.2001_483.0;479.2695_999.0;480.2732_450.1 3 11 1217 1217_CNP0156852 0.03157453228172465 0.8482215901820914 InChI=1S/C32H42O6/c1-18-8-12-26(37-29(18)35)19(2)23-14-15-31(6)25-11-10-24-21(9-13-28(34)38-30(24,4)5)16-22(25)17-27(32(23,31)7)36-20(3)33/h8-9,13,16,19,23-24,26-27H,10-12,14-15,17H2,1-7H3 1256.0;360.0;360.0 2 365.2001:[C]1[C][C][C]=[C]C=2[C][C](C3([C])[C]([C][C]C3([C])C12)[C]([C])[C]4[C][C]=C([C])C(=O)O4)[O];479.2695:[C]1[C][C]2C([C]=[C]C(=O)OC2([C])[C])=[C]C=3[C][C](C4([C])[C]([C][C]C4([C])C13)[C]([C])[C]5[C][C]=C([C])C(=O)O5)[O];480.2732:[C]1[C][C]2C([C]=[C]C(=O)OC2([C])[C])=[C]C=3[C][C](C4([C])[C]([C][C]C4([C])C13)[C]([C])[C]5[C][C]=C([C])C(=O)O5)[O] 522.2981390639999 CNP0184234 C32H42O6 365.2001:[C24H31O3-2H]+;479.2695:[C30H39O5]+;480.2732:[C30H39O5]+H+ UHFFFAOYSA CQMNBAQXESFULW 403.6254612861455 365.2001_483.0;479.2695_999.0;480.2732_450.1 3 11 1217 1217_CNP0184234 0.03168415419175318 0.8228606042251143 InChI=1S/C32H42O6/c1-17(2)8-10-31-26(35)22(14-24(33)27(31)37-31)21-13-20(7)15-30(23(21)12-19(5)6)16-25(34)28-32(38-28,29(30)36)11-9-18(3)4/h8-9,12-13,24-28,33-35H,5,10-11,14-16H2,1-4,6-7H3 1508.0;1244.0;1056.0;1056.0;696.0;796.0 2 89.0592:[C]([C][C][O])[C][O];189.0441:C(=[C])([C])[C]=[C][C]1[C][C]([C]2[C](C1=O)O2)[O];321.1722:[C]([C]=C([C])[C])C12[C]([C][C]C3([C]C([C])=[C]C(=[C])C3=[C]C(=[C])[C])C1=O)O2;365.2001:[C]([C]=C([C])[C])C12[C](C([C][C][C]1O2)=C3[C]=C([C])[C]C([C])(C3=[C]C(=[C])[C])[C]=O)[O];479.2695:[C]([C]=C([C])[C])C1([C]([C]=C2[C]=C([C])[C]C3([C][C]([C]4C([C][C]=C([C])[C])(C3=O)O4)[O])C2=[C]C(=[C])[C])[O])[C]O1;480.2732:[C]([C]=C([C])[C])C1([C]([C]=C2[C]=C([C])[C]C3([C][C]([C]4C([C][C]=C([C])[C])(C3=O)O4)[O])C2=[C]C(=[C])[C])[O])[C]O1 522.2981390639999 CNP0309635 C32H42O6 89.0592:[C4H6O2+2H]+H+;189.0441:[C11H11O3-2H]+;321.1722:[C22H24O2]+H+;365.2001:[C24H28O3]+H+;479.2695:[C30H38O5]+H+;480.2732:[C30H38O5+H]+H+ UHFFFAOYSA GMNIUJUEVAPRMH 391.55745951156337 89.0592_592.8;189.0441_790.4;321.1722_966.1;365.2001_483.0;479.2695_999.0;480.2732_450.1 6 11 1217 1217_CNP0309635 0.03118501239582031 0.8202628614116227 InChI=1S/C32H42O6/c1-6-27-21(4)12-13-32(38-27)17-25-16-24(37-32)11-10-20(3)14-19(2)8-7-9-23-18-35-30-28(23)26(31(34)36-25)15-22(5)29(30)33/h7-10,15,19,21,24-25,27,33H,6,11-14,16-18H2,1-5H3 1604.0;1504.0;708.0;1392.0;1756.0;2184.0;1268.0;1056.0;1056.0 2 89.0592:[C]([C])[C]O[C][O];181.0399:c1([C])[c]c([c]c(c1[O])O[C])C(=O)[O];189.0441:c1([C])[c]c(c2C(=[C])[C]Oc2c1[O])[C]=O;207.0549:c1([C])[c]c([c]c(c1[O])O[C])C(=O)O[C][C];233.0702:c1([C])[c]c(c2C(=[C])[C]Oc2c1[O])C(=O)O[C][C];321.1722:[C]([C])[C]1[C]([C])[C][C]C2([C][C]([C][C]O2)OC([c][c]c([C])[c][O])=O)O1;365.2001:[C]1=[C][C]=C2[C]Oc3c2c([c]c([C])[c]3)C(=O)O[C]([C][C][C][C]=C([C])[C][C]1[C])[C];479.2695:[C](=[C][C]=C1[C]Oc2c1[c][c]c([C])c2[O])[C]([C])[C]C([C])=[C][C][C]3[C][C]([C]C4([C][C][C]([C])[C]([C])O4)O3)[O];480.2732:[C](=[C][C]=C1[C]Oc2c1[c][c]c([C])c2[O])[C]([C])[C]C([C])=[C][C][C]3[C][C]([C]C4([C][C][C]([C])[C]([C])O4)O3)[O] 522.298139064 CNP0416779 C32H42O6 89.0592:[C4H6O2+2H]+H+;181.0399:[C9H7O4+H]+H+;189.0441:[C11H8O3]+H+;207.0549:[C11H10O4]+H+;233.0702:[C13H11O4+H]+H+;321.1722:[C18H25O5]+;365.2001:[C24H26O3+2H]+H+;479.2695:[C30H39O5]+;480.2732:[C30H39O5]+H+ UHFFFAOYSA ZYUWEJDCQXCSMF 390.3213259899287 89.0592_592.8;181.0399_713.6;189.0441_790.4;207.0549_647.7;233.0702_636.7;321.1722_966.1;365.2001_483.0;479.2695_999.0;480.2732_450.1 9 11 1217 1217_CNP0416779 0.026583669064912302 0.8123690033591009 InChI=1S/C32H42O6/c1-29(2)24-18-27(38-28(36)12-8-19-7-9-21(37-6)20(33)17-19)32(5)22-10-11-26(35)31(22,4)15-13-23(32)30(24,3)16-14-25(29)34/h7-10,12,17,23-24,26-27,33,35H,11,13-16,18H2,1-6H3 920.0;1056.0;696.0;1656.0;2120.0;696.0;696.0 2 181.0399:[c]1[c]c([C]=[C]C(=O)[O])[c]c(c1[O])[O];189.0441:[c]1[c]c([C]=[C]C(=O)O[C][C])[c]c([c]1)[O];207.0549:[c]1[c]c([C]=[C]C(=O)O[C])[c]c(c1O[C])[O];233.0702:[C](=[C]c([c])[c]c(c([c])O[C])[O])C(=O)O[C][C][C];365.2001:[C]1[C]=C2C([C])([C][C][C]3C([C])([C][C])[C][C][C](C23[C])OC([C]=[C]c([c])[c])=O)[C]1[O];479.2695:[c]1[c]c([C]=[C]C(=O)O[C]2[C][C]3C([C])([C])C([C][C]C3([C])[C]4[C][C][C]([C])C(=[C])C42[C])=O)[c]c(c1O[C])[O];480.2732:[c]1[c]c([C]=[C]C(=O)O[C]2[C][C]([C]([C])[C])C([C])([C])[C]3[C][C]C4([C])C(=[C][C][C]4[O])C32[C])[c]c(c1O[C])[O] 522.2981390639999 CNP0427298 C32H42O6 181.0399:[C9H6O4+2H]+H+;189.0441:[C11H8O3]+H+;207.0549:[C11H10O4]+H+;233.0702:[C13H13O4]+;365.2001:[C24H31O3-2H]+;479.2695:[C30H38O5]+H+;480.2732:[C30H40O5]+ UHFFFAOYSA AYALVSCAAFRUIL 386.5650409169533 181.0399_713.6;189.0441_790.4;207.0549_647.7;233.0702_636.7;365.2001_483.0;479.2695_999.0;480.2732_450.1 7 11 1217 1217_CNP0427298 0.02674215437469214 0.8012586175340775 InChI=1S/C32H42O6/c1-29(2)24-18-27(38-28(36)12-8-19-7-9-21(37-6)20(33)17-19)32(5)22-10-11-26(35)31(22,4)15-13-23(32)30(24,3)16-14-25(29)34/h7-9,12,14,16-17,22-24,26-27,33,35H,10-11,13,15,18H2,1-6H3 920.0;1056.0;696.0;1656.0;2020.0;696.0;796.0 2 181.0399:[c]1[c]c([C]=[C]C(=O)[O])[c]c(c1[O])[O];189.0441:[c]1[c]c([C]=[C]C(=O)O[C][C])[c]c([c]1)[O];207.0549:[c]1[c]c([C]=[C]C(=O)O[C])[c]c(c1O[C])[O];233.0702:[C](=[C]c([c])[c]c(c([c])O[C])[O])C(=O)O[C][C][C];365.2001:[C](=[C][c][c])C(=O)O[C]1[C][C]2C([C])([C])C([C]=[C]C2([C])[C]3[C][C][C]([C])[C]C31[C])=O;479.2695:[c]1[c]c([C]=[C]C(=O)O[C]2[C][C]3C([C])([C])C([C]=[C]C3([C])[C]4[C][C][C]([C])[C]([C])C42[C])=O)[c]c(c1O[C])[O];480.2732:[c]1[c]c([C]=[C]C(=O)O[C]2[C][C]3C([C])([C])C([C]=[C]C3([C])[C]4[C][C][C]([C])[C]([C])C42[C])=O)[c]c(c1O[C])[O] 522.2981390639999 CNP0425985 C32H42O6 181.0399:[C9H6O4+2H]+H+;189.0441:[C11H8O3]+H+;207.0549:[C11H10O4]+H+;233.0702:[C13H13O4]+;365.2001:[C24H30O3-H]+;479.2695:[C30H38O5]+H+;480.2732:[C30H38O5+H]+H+ UHFFFAOYSA SHLMROUFGOICOQ 381.2781740703673 181.0399_713.6;189.0441_790.4;207.0549_647.7;233.0702_636.7;365.2001_483.0;479.2695_999.0;480.2732_450.1 7 11 1217 1217_CNP0425985 0.02692190731961908 0.7945017054804981 InChI=1S/C30H41N3O5/c1-37-28-9-7-24(8-10-28)21-29(34)33-14-11-25(22-30(35)36)26(23-33)12-13-32(27-5-3-2-4-6-27)16-15-31-17-19-38-20-18-31/h2-10,25-26H,11-23H2,1H3,(H,35,36)/p-1 1156.0;1201.0;1306.0;665.0;765.0 2 175.0952:[c]1[c]c([c][c][c]1)[C]C(N([C][C])[C])=O;321.1722:[c]1[c][c][c]c([c]1)N([C][C][C][C][N]C([C]c2[c][c]c([c][c]2)O[C])=O)[C];365.2001:[c]1[c][c][c]c([c]1)N([C][C][C][C]N([C])C([C]c2[c][c]c([c][c]2)O[C])=O)[C][C][N];479.2695:[c]1[c][c][c]c([c]1)N([C][C][C]2[C]N([C][C][C]2[C]C(=O)[O-])C([C]c3[c][c]c([c][c]3)O[C])=O)[C][C][N][C][C];480.2732:[c]1[c][c][c]c([c]1)N([C][C][C]2[C]N([C][C][C]2[C]C(=O)[O-])C([C]c3[c][c]c([c][c]3)O[C])=O)[C][C][N][C][C] 522.2973449599101 CNP0053863 C30H40N3O5- 175.0952:[C11H11NO+H]+H+;321.1722:[C20H23N2O2-2H]+;365.2001:[C22H27N3O2]+;479.2695:[C28H36N3O4]+H+;480.2732:[C28H36N3O4+H]+H+ UHFFFAOYSA ZXXSGHPHPYAPKC 378.06290370226645 175.0952_472.1;321.1722_966.1;365.2001_483.0;479.2695_999.0;480.2732_450.1 5 11 1217 1217_CNP0053863 0.024612180608579715 0.7513935187707573 InChI=1S/C28H38N6O4/c1-17(2)14-24(35)34-13-12-22(33-28(38)31-19-8-4-3-5-9-19)25(34)27(37)32-23(26(29)36)15-18-16-30-21-11-7-6-10-20(18)21/h6-7,10-11,14,16,19,22-23,25,30H,3-5,8-9,12-13,15H2,1-2H3,(H2,29,36)(H,32,37)(H2,31,33,38) 1118.0;1772.0;853.0;765.0;1213.0;1266.0 2 175.0952:[c]1[c][c]c2c([C][C][C][O])[c]nc2[c]1;189.0441:c1([C][C](C(=[N])[O])N=[C][O])[c]n[c]c1[c];321.1722:[C]1[C][C][C][C]([C]1)N=C([N][C]2[C][C][N][C]2C(=N[C]([C])C(=[N])[O])[O])[O];365.2001:[c]1[c][c]c2c([C][C]([C]=[N])N=C([C]3[C][C][C]N3C([C]=C([C])[C])=O)[O])[c]nc2[c]1;479.2695:[C]1[C][C][C][C]([C]1)N=C([N][C][C](C(=N[C]([C]c2[c]nc3[c][c][c][c]c23)[C]=[N])[O])[N]C([C]=C([C])[C])=O)[O];480.2732:[C]1[C][C][C][C]([C]1)N=C([N][C][C](C(=N[C]([C]c2[c]nc3[c][c][c][c]c23)[C][O])[O])[N]C([C]=C([C])[C])=O)[O] 522.295453696 CNP0262534 C28H38N6O4 175.0952:[C11H10NO+2H]+H+;189.0441:[C9H9N3O2-2H]+;321.1722:[C15H25N5O3-2H]+;365.2001:[C21H23N4O2+H]+H+;479.2695:[C26H32N6O3+2H]+H+;480.2732:[C26H33N5O4]+H+ UHFFFAOYSA MKCOZIZAVCUUKQ 357.54991281955006 175.0952_472.1;189.0441_790.4;321.1722_966.1;365.2001_483.0;479.2695_999.0;480.2732_450.1 6 11 1217 1217_CNP0262534 0.023831156624168445 0.7446945310981643 InChI=1S/C28H38N6O4/c1-17(2)12-25(35)34-16-20(32-28(38)31-19-8-4-3-5-9-19)14-24(34)27(37)33-23(26(29)36)13-18-15-30-22-11-7-6-10-21(18)22/h6-7,10-12,15,19-20,23-24,30H,3-5,8-9,13-14,16H2,1-2H3,(H2,29,36)(H,33,37)(H2,31,32,38) 1118.0;1772.0;853.0;765.0;1256.0;1309.0 2 175.0952:[c]1[c][c]c2c([C][C][C][O])[c]nc2[c]1;189.0441:c1([C][C](C(=[N])[O])N=[C][O])[c]n[c]c1[c];321.1722:[C]1[C][C][C][C]([C]1)N=C([N][C]2[C][C](C(=N[C]([C])C(=[N])[O])[O])[N][C]2)[O];365.2001:[c]1[c][c]c2c([C][C]([C]=[N])N=C([C]3[C][C][C]N3C([C]=C([C])[C])=O)[O])[c]nc2[c]1;479.2695:[c]1[c][c]c2c([C][C]([C]=[N])N=C([C]3[C][C]([C]N3C([C]=C([C])[C])=O)[N]C(=N[C]([C][C])[C])[O])[O])[c]nc2[c]1;480.2732:[c]1[c][c]c2c([C][C]([C][O])N=C([C]3[C][C]([C]N3C([C]=C([C])[C])=O)[N]C(=N[C]([C][C])[C])[O])[O])[c]nc2[c]1 522.295453696 CNP0138512 C28H38N6O4 175.0952:[C11H10NO+2H]+H+;189.0441:[C9H9N3O2-2H]+;321.1722:[C15H25N5O3-2H]+;365.2001:[C21H23N4O2+H]+H+;479.2695:[C26H32N6O3+2H]+H+;480.2732:[C26H33N5O4]+H+ UHFFFAOYSA XCDILXOERSHYLE 354.36220571471193 175.0952_472.1;189.0441_790.4;321.1722_966.1;365.2001_483.0;479.2695_999.0;480.2732_450.1 6 11 1217 1217_CNP0138512 0.023751135546557268 0.6986426787569604 InChI=1S/C32H42O6/c1-6-7-8-9-10-11-12-13-14-15-25(34)38-29-20(2)18-31-21(3)16-24-26(30(24,4)5)23(28(31)36)17-22(19-33)27(35)32(29,31)37/h8-15,17-18,21,23-24,26-27,29,33,35,37H,6-7,16,19H2,1-5H3 1144.0;1508.0;896.0;960.0 2 321.1722:C1([C])=[C]C2([C]([C])[C][C]3[C]([C]C2=O)C3([C])[C])C([C][O])([C]1O[C]=O)[O];365.2001:[C]([C])[C](C1([C](C(=[C][C]2[C]3[C]([C][C]([C])[C]1C2=O)C3([C])[C])[C][O])[O])[O])O[C]=O;479.2695:[C]([C])[C][C]=[C][C]=[C][C]=[C][C]=[C]C(=O)O[C]1C([C])=[C]C23[C]([C])[C][C]4[C]([C]([C]=[C][C](C12[O])[O])C3=O)[C]4[C];480.2732:[C]([C])[C][C]=[C][C]=[C][C]=[C][C]=[C]C(=O)O[C]1C([C])=[C]C2([C]([C])[C][C]3[C]([C]([C])C2=O)C3([C])[C])C1([C][O])[O] 522.298139064 CNP0132100 C32H42O6 321.1722:[C18H23O5+H]+H+;365.2001:[C20H26O6+2H]+H+;479.2695:[C30H36O5+2H]+H+;480.2732:[C30H39O5]+H+ UHFFFAOYSA RWRJVOMMSNVCOF 332.44847425650937 321.1722_966.1;365.2001_483.0;479.2695_999.0;480.2732_450.1 4 11 1217 1217_CNP0132100 0.02976600798416154 0.6888217913809718 InChI=1S/C33H38N4O2/c1-8-30(3,4)32-18-24-27(39)37-25(26(38)36(24)28(32)34-22-16-12-10-14-20(22)32)19-33(31(5,6)9-2)21-15-11-13-17-23(21)35(7)29(33)37/h8-17,24-25,28-29,34H,1-2,18-19H2,3-7H3 1396.0;1201.0;958.0;958.0 2 321.1722:[C](=[C])C([C])([C])C12[C][C]3[C][N][C]([C])C(N3[C]1N([C])c4[c][c][c][c]c42)=O;365.2001:[C](=[C])C([C])([C])C12[C][C]3C(N4[C]([C][C][C]4)C(N3[C]1N([C])c5[c][c][c][c]c52)=O)=O;479.2695:[C](=[C])[C]([C])C12[C][C]3C(N4[C]([C]C(c5[c][c][c][c][c]5)([C]4)C([C])([C])[C]=[C])C(N3[C]1[N]c6[c][c][c][c]c62)=O)=O;480.2732:[C](=[C])C([C])([C])C12[C][C]3C(N4[C]([C]C(c5[c][c][c][c][c]5)([C]4)[C]([C])[C])C(N3[C]1N([C])c6[c][c][c][c]c62)=O)=O 522.299476456 CNP0341078 C33H38N4O2 321.1722:[C20H23N3O]+;365.2001:[C22H24N3O2+2H]+H+;479.2695:[C31H32N3O2]+H+;480.2732:[C31H34N3O2]+ UHFFFAOYSA MKQXKYYPVWMROA 327.7752140574596 321.1722_966.1;365.2001_483.0;479.2695_999.0;480.2732_450.1 4 11 1217 1217_CNP0341078 0.022911438264736086 0.6855484110822624 InChI=1S/C32H42O6/c1-18-17-32-23(24(18)36-21(33)14-13-19-11-9-8-10-12-19)25(34)30(6)16-15-20-22(28(20,2)3)26(31(30,7)27(32)35)37-29(4,5)38-32/h8-14,18,20,22-26,34H,15-17H2,1-7H3 1768.0;1256.0;1144.0;1044.0;1044.0 2 89.0592:C([C])([C])(O[C])[O];321.1722:[C]([C])C1([C])[C]([C]2[C]([C]([C])[C]C23C(C1([C])[C]OC([C])([C])O3)=O)[O])[O];365.2001:[C](=[C])C(=O)O[C]1[C]([C])[C]C23[C]1[C](C([C])([C])C([C])([C]OC([C])([C])O2)C3=O)[O];479.2695:[c]1[c][c][c]c([c]1)[C]=[C]C(=O)O[C]2[C][C][C]3[C]2[C](C4([C])[C][C][C]5[C]([C]([C]4[C])OC([C])([C])O3)C5([C])[C])[O];480.2732:[c]1[c][c][c]c([c]1)[C]=[C]C(=O)O[C]2[C][C][C]3[C]2[C](C4([C])[C][C][C]5[C]([C]([C]4[C])OC([C])([C])O3)C5([C])[C])[O] 522.298139064 CNP0120216 C32H42O6 89.0592:[C4H7O2+H]+H+;321.1722:[C18H27O5-2H]+;365.2001:[C20H27O6+H]+H+;479.2695:[C30H39O5]+;480.2732:[C30H39O5]+H+ UHFFFAOYSA IRBBRBFITDRCOL 326.21757906169404 89.0592_592.8;321.1722_966.1;365.2001_483.0;479.2695_999.0;480.2732_450.1 5 11 1217 1217_CNP0120216 0.025851916976667704 0.68326881582181 InChI=1S/C32H42O6/c1-8-10-16-36-24-18-26-29(30(33)22(24)14-12-20(3)4)31(34)28-23(15-13-21(5)6)32(35-7)27(19-25(28)38-26)37-17-11-9-2/h12-13,18-19,33H,8-11,14-17H2,1-7H3 1256.0;1056.0;1056.0;1684.0;1044.0;1044.0 2 189.0441:[C]([C])[C][C]Oc1[c][c]c(c([c]1)[O])c=O;207.0549:[C]([C])[C][C]Oc1[c]c(c(c([c]1)[O])c=O)o;233.0702:[C]([C]=C([C])[C])c1c([c]c(c(c1[O])c=O)o)O[C];365.2001:[C]([C])[C][C]Oc1[c]c2c([c]c1[C][C]=C([C])[C])c(c([c][C][C]=C([C])[C])[c]o2)=O;479.2695:[C]([C])[C][C]Oc1[c]c([c]c([C][C]=C([C])[C])c1O[C])oc2[c]c(c([C][C]=C([C])[C])c([c]2)[O])O[C][C][C];480.2732:[C]([C])[C][C]Oc1[c]c([c]c([C][C]=C([C])[C])c1O[C])oc2[c]c(c([C][C]=C([C])[C])c([c]2)[O])O[C][C][C] 522.298139064 CNP0078224 C32H42O6 189.0441:[C11H11O3-2H]+;207.0549:[C11H11O4]+;233.0702:[C13H13O4]+;365.2001:[C24H27O3+H]+H+;479.2695:[C30H39O5]+;480.2732:[C30H39O5]+H+ UHFFFAOYSA YJECLZOANRGWIU 325.13283575971286 189.0441_790.4;207.0549_647.7;233.0702_636.7;365.2001_483.0;479.2695_999.0;480.2732_450.1 6 11 1217 1217_CNP0078224 0.023235459626362993 0.5999958896670317 InChI=1S/C32H42O6/c1-8-24(34)38-27-26-18(4)21(33)14-15-30(26,5)23-13-12-20-25-19(11-9-10-17(2)3)29(36)37-22(25)16-31(20,6)32(23,7)28(27)35/h10,14-15,18,20,22-23,26-27H,8-9,11-13,16H2,1-7H3 1044.0;1256.0;1044.0;1044.0 2 207.0549:[C]1=[C]C([C]([C])[C]([C]([C]=O)O[C]=O)[C]1[C])=O;365.2001:[C]([C][C]C1=C2[C]3[C][C][C]4[C]([C])[C][C]C(C4([C])C3([C])[C][C]2OC1=O)=O)=C([C])[C];479.2695:[C]([C][C]C1=C2[C]3[C][C][C]4C([C])([C]=[C])[C]([C][C])[C](C(C4([C])C3([C])[C][C]2OC1=O)=O)OC([C])=O)=C([C])[C];480.2732:[C]([C][C]C1=C2[C]3[C][C][C]4C([C])([C]=[C])[C]([C][C])[C](C(C4([C])C3([C])[C][C]2OC1=O)=O)OC([C])=O)=C([C])[C] 522.2981390639999 CNP0359107 C32H42O6 207.0549:[C11H11O4]+;365.2001:[C24H31O3-2H]+;479.2695:[C30H39O5]+;480.2732:[C30H39O5]+H+ UHFFFAOYSA ZNJSAZSREDLBFV 285.5074906601451 207.0549_647.7;365.2001_483.0;479.2695_999.0;480.2732_450.1 4 11 1217 1217_CNP0359107 0.02637487747029979 0.5441913988077681 InChI=1S/C29H46O6S/c1-6-7-20(30)16-19(2)21-10-12-27(5)23-9-8-22-25(3,18-35-36(32,33)34)24(31)11-13-28(22)17-29(23,28)15-14-26(21,27)4/h6-7,19,21-24,31H,8-18H2,1-5H3,(H,32,33,34) 1144.0;696.0;796.0 2 89.0592:[C]([C])([C][O])[C][O];479.2695:[C]([C])=[C]C([C][C]([C])[C]1[C][C]C2([C])[C]3[C][C][C]([C]([C])[C]OS([O])(=O)=O)C4([C])[C]C34[C][C]C12[C])=O;480.2732:[C]([C])=[C]C([C][C]([C])[C]1[C][C]C2([C])[C]3[C][C][C]([C]([C])[C]OS([O])(=O)=O)C4([C])[C]C34[C][C]C12[C])=O 522.3015101919999 CNP0429217 C29H46O6S 89.0592:[C4H7O2+H]+H+;479.2695:[C27H42O5S]+H+;480.2732:[C27H42O5S+H]+H+ UHFFFAOYSA GPKILKKCUIQDDT 258.95297515898534 89.0592_592.8;479.2695_999.0;480.2732_450.1 3 11 1217 1217_CNP0429217 0.021909167583383595 1.0 InChI=1S/C34H46O7/c1-7-23(4)31-24(5)13-14-33(41-31)18-28-17-27(40-33)12-11-22(3)15-21(2)9-8-10-26(20-35)34(38)19-30(36)25(6)16-29(34)32(37)39-28/h7-11,16,20-21,24,27-29,31,38H,12-15,17-19H2,1-6H3 696.0;708.0;708.0;1756.0;708.0;696.0;696.0 2 109.1007:[C](=[C])[C]([C])[C]C([C])=[C];207.0544:C1([C])=[C][C]([C]=O)C([C]C1=O)(C(=[C])[C]=O)[O];233.07:[C]=[C][C]=C([C]=O)C1([C]C(C([C])=[C][C]1[C]=O)=O)[O];251.0801:C1([C])=[C][C](C(=O)O[C][C])C([C]C1=O)(C(=[C])[C]=O)[O];277.0964:[C](=[C][C]=C([C]=O)C1([C]C(C([C])=[C][C]1C(=O)[O])=O)[O])[C][C];523.2926:[C]1=[C][C]=[C]C2([C]C(C([C])=[C][C]2C(=O)O[C]3[C][C]([C][C]=C([C])[C][C]1[C])OC4([C][C][C]([C])[C](C([C])=[C])O4)[C]3)=O)[O];524.2946:[C]([C])=C([C])[C]OC1([C])[C][C]2[C][C]([C][C]=C([C])[C][C]([C])[C]=[C][C]=C([C]=O)C3([C]C(C([C])=[C][C]3C(=O)O2)=O)[O])O1 566.3243538119999 CNP0162343 C34H46O7 109.1007:[C8H12]+H+;207.0544:[C11H10O4]+H+;233.07:[C13H12O4]+H+;251.0801:[C13H13O5+H]+H+;277.0964:[C15H16O5]+H+;523.2926:[C32H42O6]+H+;524.2946:[C31H40O7]+ UHFFFAOYSA ASQRSYUZMDSTKU 355.6578266448951 109.1007_244.2;207.0544_338.6;233.07_943.5;251.0801_666.0;277.0964_255.3;523.2926_999.0;524.2946_399.6 7 10 1220 1220_CNP0162343 1.0 0.9474686318343238 InChI=1S/C32H43N3O6/c1-3-4-5-6-7-10-26(37)32(40)27(38)12-11-21-16-25(31(39)28(17-21)41-2)30(22-13-15-35-29(33)19-22)23(20-36)18-24-9-8-14-34-24/h8-9,13-17,19,23,30,32,34,36,39-40H,3-7,10-12,18,20H2,1-2H3,(H2,33,35)/p+1 1291.0;796.0;696.0;796.0;653.0;653.0 2 109.1007:[C]([C])[C][C][C][C][C][C];207.0544:[C]([C]c1[c][c]c(c([c]1)O[C])[O])C([C][O])=O;251.0801:[C]([C]c1[c][c]c(c([c]1)O[C])[O])C([C](C([C])=O)[O])=O;277.0964:[C]([C])[C]C([C](C([C][C]c1[c][c]c(c([c]1)O[C])[O])=O)[O])=O;523.2926:[C]([C])[C][C][C][C][C]C([C](C([C][C]c1[c]c([C](c([c][c])[c])[C]([C]c2[c][c][c]n2)[C][O])c(c([c]1)O[C])[O])=O)[O])=O;524.2946:[C]([C])[C][C][C][C][C]C([C](C([C][C]c1[c]c([C](c([c][c])[c])[C]([C]c2[c][c][c]n2)[C][O])c(c([c]1)O[C])[O])=O)[O])=O 566.3224625480899 CNP0417722 C32H44N3O6+ 109.1007:[C8H15-2H]+;207.0544:[C11H12O4-H]+;251.0801:[C13H14O5]+H+;277.0964:[C15H18O5-H]+;523.2926:[C31H41NO6]+;524.2946:[C31H41NO6]+H+ UHFFFAOYSA MDLHMQGDTKEKLP 336.9746344124079 109.1007_244.2;207.0544_338.6;251.0801_666.0;277.0964_255.3;523.2926_999.0;524.2946_399.6 6 10 1220 1220_CNP0417722 0.013391335251766855 0.9471758857949164 InChI=1S/C34H46O7/c1-18(16-35)19(2)29(39)30(41-23(6)37)21(4)28-26(40-22(5)36)15-32(8)27-10-9-24-20(3)25(38)11-12-33(24)17-34(27,33)14-13-31(28,32)7/h11-12,16,18,20-21,24,26-28,30H,2,9-10,13-15,17H2,1,3-8H3 1244.0;1244.0;360.0;1044.0 2 207.0544:[C]([C]=O)C(=[C])C([C]([C]([C])[C])OC([C])=O)=O;251.0801:[C](=[C])C([C]([C]([C])[C][C]([C])OC([C])=O)OC([C])=O)=O;523.2926:[C]1[C][C]2[C]([C])C([C]=[C]C32[C]C43[C][C]C5([C])[C]([C]([C])[C](C(C(=[C])[C]([C])[C]=O)=O)OC([C])=O)[C]([C]C5([C])[C]14)[O])=O;524.2946:[C]1=[C]C([C]([C])[C]C12[C]C32[C][C]C4([C])[C]([C]([C])[C](C(C(=[C])[C][C]=O)=O)OC([C])=O)[C]([C]C4([C])[C]3)OC([C])=O)=O 566.324353812 CNP0079488 C34H46O7 207.0544:[C11H13O4-2H]+;251.0801:[C13H17O5-2H]+;523.2926:[C32H43O6]+;524.2946:[C31H39O7]+H+ UHFFFAOYSA ULPOMODIEOQMFC 336.8705169922734 207.0544_338.6;251.0801_666.0;523.2926_999.0;524.2946_399.6 4 10 1220 1220_CNP0079488 0.013821963853773454 0.8783864030201098 InChI=1S/C34H46O7/c1-8-19(2)32-24(7)30(36)18-34(41-32)17-26-15-25(40-34)13-12-22(5)31(37)21(4)11-9-10-20(3)27-16-29(35)23(6)14-28(27)33(38)39-26/h9-12,14,16,19,21,24-26,31-32,35,37H,8,13,15,17-18H2,1-7H3 1256.0;1404.0;1244.0;1244.0;796.0;796.0 2 109.1007:[C](=[C])[C]([C])[C]C([C])=[C];233.07:c1([C])[c]c([c][c]c1[O])C(=O)O[C]2[C][C]O[C][C]2;251.0801:[C]([C])[C]1[C]([C])C([C]C2([C][C]([C][C]O2)O[C]=O)O1)=O;277.0964:[C]([C]=[C][C])[C]1[C][C]([C]C2([C]C([C]([C])[C]O2)=O)O1)O[C]=O;523.2926:[C]([C])[C]([C])[C]([C][C])O[C]1[C][C]2[C][C]([C][C]=C([C])[C]([C]([C])[C]=[C][C]=C([C])c3[c]c(c([C])[c]c3C(=O)O2)[O])[O])O1;524.2946:[C]=1[C]=[C][C]([C])[C](C([C])=[C][C][C]2[C][C]([C]C3([C]C([C]([C])[C]([C])O3)=O)O2)OC(c4[c]c([C])c([c]c4C1[C])[O])=O)[O] 566.324353812 CNP0305313 C34H46O7 109.1007:[C8H10+2H]+H+;233.07:[C13H12O4]+H+;251.0801:[C13H17O5-2H]+;277.0964:[C15H19O5-2H]+;523.2926:[C32H44O6-H]+;524.2946:[C31H38O7+H]+H+ UHFFFAOYSA KHPJFZONTNKGTH 312.4049990525592 109.1007_244.2;233.07_943.5;251.0801_666.0;277.0964_255.3;523.2926_999.0;524.2946_399.6 6 10 1220 1220_CNP0305313 0.01352860893898495 0.8762131054024015 InChI=1S/C34H46O7/c1-7-22-23(36)17-32(6)30(41-26(38)15-21-13-11-10-12-14-21)28-31(5)19-40-25(31)16-24(37)34(28,18-35)29(39)20(4)27(22)33(32,8-2)9-3/h10-14,20,24-25,28,30,35,37H,7-9,15-19H2,1-6H3 2020.0;1492.0;2120.0;2120.0;696.0;796.0 2 109.1007:[C]([C])[C]([C][C])[C][C][C];233.07:[c]1[c][c][c]c([c]1)[C]C(=O)O[C][C][C]([C][O])[C][O];251.0801:[c][C]C(=O)O[C][C]1C2([C])[C]O[C]2[C][C]([C]1[C][O])[O];277.0964:[c]([c])[c][C]C(=O)O[C][C]1C2([C])[C]O[C]2[C][C]([C]1[C][O])[O];523.2926:[C]([C])C=1C([C]C2([C])[C]([C](C3([C])[C]O[C]3)[C]([C][O])C([C]([C])C1C2([C][C])[C][C])=O)OC([C]c4[c][c][c][c][c]4)=O)=O;524.2946:[C]([C])[C]1C=2[C]([C])C(C3([C][O])[C]([C][C]4C([C])([C]O4)[C]3[C](C1([C])[C]C(C2[C])=O)OC([C]c5[c][c][c][c][c]5)=O)[O])=O 566.3243538119999 CNP0081543 C34H46O7 109.1007:[C8H14-H]+;233.07:[C13H14O4-H]+;251.0801:[C13H17O5-2H]+;277.0964:[C15H19O5-2H]+;523.2926:[C32H42O6]+H+;524.2946:[C31H38O7+H]+H+ UHFFFAOYSA REOAMRBZYZFHMK 311.6320487451925 109.1007_244.2;233.07_943.5;251.0801_666.0;277.0964_255.3;523.2926_999.0;524.2946_399.6 6 10 1220 1220_CNP0081543 0.013330151143609737 0.8665033141724254 InChI=1S/C34H46O7/c1-31(2)15-8-16-32(3)25(31)13-17-33(4)26(32)14-18-34(39,21-35)27(33)20-24(36)23-19-29(38)41-30(23)40-28(37)12-11-22-9-6-5-7-10-22/h5-7,9-12,19,24-27,30,35-36,39H,8,13-18,20-21H2,1-4H3 1044.0;2384.0;1592.0;1156.0;1144.0;1056.0;696.0 2 109.1007:[C]1[C][C][C]([C])[C][C]1[C];207.0544:[c]([c])c([c][c])[C]=[C]C(=O)O[C]OC([C])=O;227.2027:[C]([C])C1([C])[C][C][C][C]([C])[C]1[C][C][C]([C][O])[O];233.07:[c]1[c][c][c]c([c]1)[C]=[C]C(=O)O[C](C(=[C])[C][O])[O];311.2535:[C]1[C][C]C([C])([C]C1([C])[C])[C]2[C][C]C([C][O])([C]([C][C][O])[C]2[C])[O];523.2926:[c]1[c][c][c]c([c]1)[C]=[C]C(=O)O[C](C(=[C])[C]([C][C]2C3([C])[C][C][C]4[C]([C])[C][C][C]C4([C])[C]3[C][C]C2([C][O])[O])[O])[O];524.2946:[c]1[c][c][c]c([c]1)[C]=[C]C(=O)O[C]2C(=[C]C(=O)O2)[C]([C][C]3C4([C])[C][C][C]C([C])([C][C][C])[C]4[C][C]C3([C][O])[O])[O] 566.324353812 CNP0155363 C34H46O7 109.1007:[C8H13]+;207.0544:[C11H8O4+2H]+H+;227.2027:[C14H24O2+2H]+H+;233.07:[C13H11O4+H]+H+;311.2535:[C19H33O3+H]+H+;523.2926:[C32H43O6]+;524.2946:[C31H40O7]+ UHFFFAOYSA SXPHINZZVYORPV 308.1786854991636 109.1007_244.2;207.0544_338.6;227.2027_371.8;233.07_943.5;311.2535_349.7;523.2926_999.0;524.2946_399.6 7 10 1220 1220_CNP0155363 0.012975689562894412 0.8433714659038811 InChI=1S/C37H43NO4/c1-4-5-6-27(8-7-26(2)3)9-14-32(39)15-10-28-11-18-36(41)37(23-28)42-22-20-29-12-16-33(40)25-34(29)30-13-17-35-31(24-30)19-21-38-35/h9,11-14,16-19,21,23-27H,4-8,10,15,20,22H2,1-3H3,(H-,40,41)/p+1 796.0;1772.0;1224.0;1191.0;348.0 2 109.1007:[C]([C])[C][C][C]([C])[C]=[C];251.0801:[c]1[c]c([C][C]Oc2[c][c][c][c]c2[O])c([c]c1[O])-[c][c];277.0964:[c]1[c]c([C][C]O[c][c])c([c]c1[O])-c2[c][c]c=3c(=[C][C]=[N+]3)[c]2;523.2926:[C]([C])[C]([C][C][C]([C])[C])[C]=[C][C][C][C]c1[c][c]c(c([c]1)O[C][C]c2[c][c]c([c]c2-c3[c][c]c=4c(=[C][C]=[N+]4)[c]3)[O])[O];524.2946:[C]([C][C]([C])[C])[C]([C])[C]=[C]C([C][C]c1[c][c]c(c([c]1)O[C][C]c2[c][c]c([c]c2-c3[c][c]c=4c(=[C][C]=[N+]4)[c]3)[O])[O])=O 566.3264853080899 CNP0008293 C37H44NO4+ 109.1007:[C8H14-H]+;251.0801:[C16H13O3-2H]+;277.0964:[C18H14NO2]+H+;523.2926:[C35H39NO3+H]+H+;524.2946:[C34H37NO4]+H+ UHFFFAOYSA PFDNTCXUOABTTD 299.9516626176936 109.1007_244.2;251.0801_666.0;277.0964_255.3;523.2926_999.0;524.2946_399.6 5 10 1220 1220_CNP0008293 0.012456037202348325 0.8433714659038811 InChI=1S/C37H43NO4/c1-3-4-6-9-27(2)10-7-5-8-11-32(39)16-12-28-13-19-36(41)37(24-28)42-23-21-29-14-17-33(40)26-34(29)30-15-18-35-31(25-30)20-22-38-35/h8,11,13-15,17-20,22,24-27H,3-7,9-10,12,16,21,23H2,1-2H3,(H-,40,41)/p+1 796.0;1772.0;1224.0;1191.0;348.0 2 109.1007:[C]([C][C]=[C])[C][C]([C])[C];251.0801:[c]1[c]c([C][C]Oc2[c][c][c][c]c2[O])c([c]c1[O])-[c][c];277.0964:[c]1[c]c([C][C]O[c][c])c([c]c1[O])-c2[c][c]c=3c(=[C][C]=[N+]3)[c]2;523.2926:[C]([C])[C][C]([C])[C][C][C][C]=[C][C][C][C]c1[c][c]c(c([c]1)O[C][C]c2[c][c]c([c]c2-c3[c][c]c=4c(=[C][C]=[N+]4)[c]3)[O])[O];524.2946:[C]([C][C]=[C]C([C][C]c1[c][c]c(c([c]1)O[C][C]c2[c][c]c([c]c2-c3[c][c]c=4c(=[C][C]=[N+]4)[c]3)[O])[O])=O)[C][C]([C])[C][C] 566.3264853080899 CNP0008579 C37H44NO4+ 109.1007:[C8H14-H]+;251.0801:[C16H13O3-2H]+;277.0964:[C18H14NO2]+H+;523.2926:[C35H39NO3+H]+H+;524.2946:[C34H37NO4]+H+ UHFFFAOYSA JOZYDRXXDFQDML 299.9516626176936 109.1007_244.2;251.0801_666.0;277.0964_255.3;523.2926_999.0;524.2946_399.6 5 10 1220 1220_CNP0008579 0.012450928201632351 0.8365357126850586 InChI=1S/C25H42N8O7/c1-15(2)20(34)24(38)32-18(9-5-13-28-32)22(36)30-16(7-3-11-26-30)21(35)31-17(8-4-12-27-31)23(37)33-19(25(39)40)10-6-14-29-33/h15-20,26-29,34H,3-14H2,1-2H3,(H,39,40) 511.0;511.0 2 523.2926:[C]1[C][C][N]N([C]1C(N2[C]([C][C][C][N]2)C(=O)[O])=O)C([C]([C])[N]C([C]3[C][C][C][N]N3C([C]([C]([C])[C])[O])=O)=O)=O;524.2946:[C]1[C][C][N]N([C]1C(N2[C]([C][C][C][N]2)C(=O)[O])=O)C([C]([C])[N]C([C]3[C][C][C][N]N3C([C]([C]([C])[C])[O])=O)=O)=O 566.3176456840001 CNP0435449 C25H42N8O7 523.2926:[C23H37N7O7]+;524.2946:[C23H37N7O7]+H+ UHFFFAOYSA WPINSFZPKCQOAA 297.52047348440635 523.2926_999.0;524.2946_399.6 2 10 1220 1220_CNP0435449 0.011798792475446308 0.732643925112479 InChI=1S/C31H50O7S/c1-26(2)15-16-31(25(33)37-8)20(17-26)19-9-10-22-28(5)13-12-24(38-39(34,35)36)27(3,4)21(28)11-14-29(22,6)30(19,7)18-23(31)32/h9,20-24,32H,10-18H2,1-8H3,(H,34,35,36) 1044.0;696.0;696.0 2 109.1007:[C]1[C]C([C])([C])[C][C][C]1;523.2926:[C]1[C]=C([C]2[C]C([C])([C])[C][C][C]2C(=O)O[C])[C]([C])C3([C])[C][C][C]4C([C])([C])[C]([C][C]C4([C])[C]13)OS([O])(=O)=O;524.2946:[C]1[C]=C2[C]([C])C([C][C])([C]([C]C2([C])C3([C])[C][C][C]4C([C])([C])[C]([C][C]C4([C])[C]13)OS([O])(=O)=O)[O])C(=O)O[C] 566.3277249399999 CNP0404979 C31H50O7S 109.1007:[C8H13]+;523.2926:[C29H46O6S]+H+;524.2946:[C28H44O7S]+ UHFFFAOYSA DRMDOJVUUOLWME 260.5705461100896 109.1007_244.2;523.2926_999.0;524.2946_399.6 3 10 1220 1220_CNP0404979 0.01178470005541507 0.681562739911968 InChI=1S/C35H42N4O3/c1-37-32(36)39-23-12-11-21-7-4-8-22(17-24-16-20-6-2-3-10-29(20)38-24)35(21)26-9-5-15-33(41)25(26)13-14-27(35)31-28(33)18-30(40)34(31,42)19-23/h2-3,5-6,8-10,16,21,23,25-28,30-31,38,40-42H,4,7,13-15,17-19H2,1H3,(H3,36,37,39) 696.0;1001.0 2 523.2926:[c]1[c][c]c2[c]c([C]C3=[C][C][C][C]4C#C[C]([C][C]([C]5[C]6[C][C][C]7[C]([C]=[C][C]C7([C]5)[O])C436)[O])[N]C(=[N])[N][C])nc2[c]1;524.2946:[c]1[c][c]c2[c]c([C]C(=[C])C34[C]C#C[C]([C]C5([C]([C][C]6[C]5[C]4[C][C][C]7[C]3[C]=[C][C]C76[O])[O])[O])[N]C(=[N])[N])nc2[c]1 566.325691204 CNP0422748 C35H42N4O3 523.2926:[C33H38N4O2]+H+;524.2946:[C32H35N4O3]+H+ UHFFFAOYSA DVWIGWXJMHKZAD 242.4031227992305 523.2926_999.0;524.2946_399.6 2 10 1220 1220_CNP0422748 0.011011125629905747 1.0 InChI=1S/C36H50O8/c1-4-5-6-9-25(16-24-10-11-29(38)33(17-24)41-3)31-20-28(42-23(2)37)21-32(44-31)26-18-30(39)35(40)34(19-26)43-27-12-15-36(22-27)13-7-8-14-36/h10-11,17-19,25,27-28,31-32,38-40H,4-9,12-16,20-22H2,1-3H3 1404.0;1244.0;1068.0;708.0;1256.0;1044.0;708.0;360.0;360.0 2 181.0401:c1([c]c(c(c([c]1)O[C][C])[O])[O])[C][O];189.0432:[C]1[C][C]([C][C]1)Oc2[c][c][c]c(c2[O])[O];207.0521:C([C])(=O)O[C][C][C]c1[c]c(c([c][c]1)[O])[O];251.0804:C([C])(=O)O[C]1[C][C]O[C]([C]1)c2[c]c(c([c][c]2)[O])[O];277.0957:[c]1[c]c([C][C]([C])[C]([C][C]OC([C])=O)[O])[c]c(c1[O])O[C];321.1209:[C][C][C]([C])Oc1[c]c([c]c(c1[O])[O])[C]2[C][C]([C][C]O2)OC([C])=O;523.3003:[C]([C])[C][C]([C]c1[c][c]c(c([c]1)O[C])[O])[C]2[C][C][C][C](c3[c]c(c(c([c]3)O[C]4[C][C]C5([C][C][C][C]5)[C]4)[O])[O])O2;567.3206:[C]([C])[C][C][C][C]([C]c1[c][c]c(c([c]1)O[C])[O])[C]2[C][C]([C][C](c3[c]c(c(c([c]3)O[C]4[C][C]C5([C][C][C][C]5)[C]4)[O])[O])O2)[O];568.3239:[C]([C])[C][C][C][C]([C]c1[c][c]c(c([c]1)O[C])[O])[C]2[C][C]([C][C](c3[c]c(c(c([c]3)O[C]4[C][C]C5([C][C][C][C]5)[C]4)[O])[O])O2)[O] 610.35056856 CNP0355495 C36H50O8 181.0401:[C9H8O4]+H+;189.0432:[C11H11O3-2H]+;207.0521:[C11H11O4]+;251.0804:[C13H14O5]+H+;277.0957:[C15H19O5-2H]+;321.1209:[C17H21O6]+;523.3003:[C32H42O6]+H+;567.3206:[C34H47O7]+;568.3239:[C34H47O7]+H+ UHFFFAOYSA KNJVBEGUJATRJI 526.9369237803825 181.0401_244.2;189.0432_427.4;207.0521_610.5;251.0804_888.0;277.0957_888.0;321.1209_238.7;523.3003_338.6;567.3206_999.0;568.3239_305.3 9 16 1232 1232_CNP0355495 1.0 0.8961972716647627 InChI=1S/C36H50O8/c1-25-33(41-27(3)37)21-31(22-34(25)42-28(4)38)19-17-15-13-11-9-7-8-10-12-14-16-18-20-32-23-35(43-29(5)39)26(2)36(24-32)44-30(6)40/h21-24H,7-20H2,1-6H3 1324.0;1291.0;348.0;796.0;820.0;360.0;360.0 2 181.0401:c([C])(c([c])OC([C])=O)[c]OC([C])=O;189.0432:c1([C])c([c][c][c]c1OC([C])=O)O[C][C];207.0521:c1([C])c([c][c][c]c1OC([C])=O)OC([C])=O;233.0697:[C]([C])[C]c1[c]c([c]c([c]1)OC([C])=O)OC([C])=O;523.3003:[C]([C][C][C][C][C][C][C]c1[c]c(c([C])c([c]1)[O])[O])[C][C][C][C][C][C]c2[c]c(c([C])c([c]2)OC([C])=O)OC([C])=O;567.3206:[C]([C][C][C][C][C][C][C]c1[c]c(c([C])c([c]1)OC([C])=O)[O])[C][C][C][C][C][C]c2[c]c(c([C])c([c]2)OC([C])=O)OC([C])=O;568.3239:[C]([C][C][C][C][C][C][C]c1[c]c(c([C])c([c]1)OC([C])=O)[O])[C][C][C][C][C][C]c2[c]c(c([C])c([c]2)OC([C])=O)OC([C])=O 610.3505685599999 CNP0264417 C36H50O8 181.0401:[C9H10O4-H]+;189.0432:[C11H11O3-2H]+;207.0521:[C11H11O4]+;233.0697:[C13H14O4-H]+;523.3003:[C32H44O6-H]+;567.3206:[C34H47O7]+;568.3239:[C34H47O7]+H+ UHFFFAOYSA GIKUZHNJIXMOKM 472.2394334314018 181.0401_244.2;189.0432_427.4;207.0521_610.5;233.0697_721.5;523.3003_338.6;567.3206_999.0;568.3239_305.3 7 16 1232 1232_CNP0264417 0.01109908077658315 0.8549950288972467 InChI=1S/C36H50O8/c1-20(2)13-24(6)33-25(7)30(37)18-35(44-33)17-27-16-26(43-35)12-11-22(4)14-21(3)9-8-10-31-36(40)28(34(39)42-27)15-23(5)32(38)29(36)19-41-31/h8-11,13,15,20-21,25-30,33,37,40H,12,14,16-19H2,1-7H3 1520.0;1392.0;1044.0;708.0;708.0;1756.0;708.0;1604.0;1056.0;696.0;796.0 2 145.0174:C1([C])=[C][C][C]2[C]([C]O[C]2)C1=O;181.0401:C1([C])=[C][C](C(=O)O[C])[C]([C]C1=O)[O];189.0432:[C]=[C][C]=C1C2([C][C]=[C]C([C]2[C]O1)=O)[O];207.0521:C1([C])=[C][C]([C]=O)C2([C]([C]OC2=[C])C1=O)[O];233.0697:[C]=[C][C]=C1C2([C]([C]=C([C])C([C]2[C]O1)=O)[C]=O)[O];251.0804:C1([C])=[C][C](C(=O)O[C][C])C2([C]([C]OC2=[C])C1=O)[O];277.0957:[C](=[C][C]=C1C2([C]([C]=C([C])C([C]2[C]O1)=O)C(=O)[O])[O])[C][C];321.1209:C1([C])=[C][C](C(=O)O[C]2[C][C]([C])O[C][C]2)C3([C]([C]OC3=[C])C1=O)[O];523.3003:[C](=[C][C]=C1C2([C][C]=C([C])C([C]2[C]O1)=O)[O])[C]([C])[C]C([C])=[C][C][C]3[C][C][C]C4([C][C]([C]([C])[C](C([C])=[C])O4)[O])O3;567.3206:[C]1=[C][C]=C2C3([C]([C]=C([C])C([C]3[C]O2)=O)C(=O)O[C]4[C][C]([C][C]=C([C])[C][C]1[C])O[C]([C]4)O[C](C([C])=[C][C]([C])[C])[C][C])[O];568.3239:[C]1=[C][C]=C2C3([C]([C]=C([C])C([C]3[C]O2)=O)C(=O)O[C]4[C][C]([C][C]=C([C])[C][C]1[C])O[C]([C]4)O[C](C([C])=[C][C]([C])[C])[C][C])[O] 610.3505685599999 CNP0133221 C36H50O8 145.0174:[C9H7O2-2H]+;181.0401:[C9H8O4]+H+;189.0432:[C11H9O3]+;207.0521:[C11H10O4]+H+;233.0697:[C13H12O4]+H+;251.0804:[C13H13O5+H]+H+;277.0957:[C15H16O5]+H+;321.1209:[C17H18O6+2H]+H+;523.3003:[C32H43O6]+;567.3206:[C34H46O7]+H+;568.3239:[C34H46O7+H]+H+ UHFFFAOYSA ZIKDTMPJIJUFRS 450.5284503746344 145.0174_505.1;181.0401_244.2;189.0432_427.4;207.0521_610.5;233.0697_721.5;251.0804_888.0;277.0957_888.0;321.1209_238.7;523.3003_338.6;567.3206_999.0;568.3239_305.3 11 16 1232 1232_CNP0133221 0.01927730848716608 0.8540061300114253 InChI=1S/C34H47N3O7/c1-44-30-19-23(12-13-29(41)34(43)28(40)11-7-5-3-2-4-6-8-17-38)18-27(33(30)42)32(24-14-16-37-31(35)21-24)25(22-39)20-26-10-9-15-36-26/h9-10,14-16,18-19,21,25,32,34,36,38-39,42-43H,2-8,11-13,17,20,22H2,1H3,(H2,35,37)/p+1 1572.0;1672.0;796.0;696.0;796.0;1001.0;448.0;653.0 2 133.085:[c]1[c]c([c]c(=[N+])n1)[C][c][c];181.0401:[C]([C][c][c][c]O[C])C([C]([C]=O)[O])=O;207.0521:[C]([C]c1[c][c]c(c([c]1)O[C])[O])C([C][O])=O;251.0804:[C]([C]c1[c][c]c(c([c]1)O[C])[O])C([C](C([C])=O)[O])=O;277.0957:[C]([C])[C]C([C](C([C][C]c1[c][c]c(c([c]1)O[C])[O])=O)[O])=O;523.3003:[C]([C][C][C])[C][C][C]C([C](C([C][C]c1[c]c([C](c([c][c])[c])[C]([C]c2[c][c][c]n2)[C][O])c(c([c]1)O[C])[O])=O)[O])=O;567.3206:[C]([C][C][C])[C][C][C]C([C](C([C][C]c1[c]c([C](c2[c][c]nc([c]2)=[N+])[C]([C]c3[c][c][c]n3)[C][O])c(c([c]1)O[C])[O])=O)[O])=O;568.3239:[C]([C][C][C][C][C][O])[C][C][C]C([C](C([C][C]c1[c]c([C](c([c][c])[c])[C]([C]c2[c][c][c]n2)[C][O])c(c([c]1)O[C])[O])=O)[O])=O 610.3486772960899 CNP0099134 C34H48N3O7+ 133.085:[C8H8N2]+H+;181.0401:[C9H10O4-H]+;207.0521:[C11H12O4-H]+;251.0804:[C13H14O5]+H+;277.0957:[C15H18O5-H]+;523.3003:[C31H40NO6]+H+;567.3206:[C32H43N3O6+H]+H+;568.3239:[C33H45NO7]+H+ UHFFFAOYSA VXHFMBWHKQUIFB 450.00736303780985 133.085_360.8;181.0401_244.2;207.0521_610.5;251.0804_888.0;277.0957_888.0;523.3003_338.6;567.3206_999.0;568.3239_305.3 8 16 1232 1232_CNP0099134 0.011089686898403306 0.8276393451127226 InChI=1S/C36H50O8/c1-19(17-42-23(5)37)20(2)31(41)32(44-25(7)39)22(4)30-28(43-24(6)38)16-34(9)29-11-10-26-21(3)27(40)12-13-35(26)18-36(29,35)15-14-33(30,34)8/h12-13,19,21-22,26,28-30,32H,2,10-11,14-18H2,1,3-9H3 1244.0;696.0;360.0;360.0 2 251.0804:[C]([C]OC([C])=O)C(=[C])C([C]([C]([C])[C])OC([C])=O)=O;523.3003:[C]1[C][C]2[C]([C])C([C]=[C]C32[C]C43[C][C]C5([C])[C]([C]([C])[C](C(C(=[C])[C])=O)OC([C])=O)[C]([C]C5([C])[C]14)OC([C])=O)=O;567.3206:[C]1[C][C]2[C]([C])C([C]=[C]C32[C]C43[C][C]C5([C])[C]([C]([C])[C](C(C(=[C])[C]([C])[C][O])=O)OC([C])=O)[C]([C]C5([C])[C]14)OC([C])=O)=O;568.3239:[C]1[C][C]2[C]([C])C([C]=[C]C32[C]C43[C][C]C5([C])[C]([C]([C])[C](C(C(=[C])[C]([C])[C][O])=O)OC([C])=O)[C]([C]C5([C])[C]14)OC([C])=O)=O 610.35056856 CNP0218626 C36H50O8 251.0804:[C13H17O5-2H]+;523.3003:[C32H42O6]+H+;567.3206:[C34H47O7]+;568.3239:[C34H47O7]+H+ UHFFFAOYSA ZYOYWQGOCXYURL 436.1137305133084 251.0804_888.0;523.3003_338.6;567.3206_999.0;568.3239_305.3 4 16 1232 1232_CNP0218626 0.012908711390898563 0.7445827069763971 InChI=1S/C37H46N4O4/c38-37-22-26(12-16-41-37)27(20-29-5-2-15-39-29)14-18-45-36-19-24(7-11-34(36)43)6-9-30(42)23-35(44)28-4-1-3-25-8-10-33-31(13-17-40-33)32(25)21-28/h2,5,7,11-13,15-17,19,22,25,27-28,30,32,35,42-44H,1,3-4,6,8-10,14,18,20-21,23H2,(H2,38,41)/q-2 696.0;1144.0;1244.0;1201.0;1201.0;1156.0;753.0;653.0 2 133.085:[C]1[C][C]([C])[C]c2[c][c][n-]c12;227.2007:[C]1[C][C][C]([C][C][C]1[C][C])[C]([C][C]([C][C])[O])[O];251.0804:[c]1[c][c][n-]c1[C][C]([C][C]Oc2[c][c][c][c]c2[O])[c][c];277.0957:[c]1[c][c][n-]c1[C][C]([C][C]Oc2[c][c][c][c]c2[O])c([c][c])[c];278.0967:[c]1[c][c][n-]c1[C][C]([C][C]Oc2[c][c][c][c]c2[O])[c][c]c=[N];523.3003:[C]1[C][C][C]([C][C]2[C]1[C][C]c3c2[c][c][n-]3)[C]([C][C][C][C]c4[c][c]c(c([c]4)O[C][C][C]([C]c5[c][c][c][n-]5)[c][c])[O])[O];567.3206:[C]1[C][C][C]([C][C]2[C]1[C][C]c3c2[c][c][n-]3)[C]([C][C]([C][C]c4[c][c]c(c([c]4)O[C][C][C]([C]c5[c][c][c][n-]5)c([c][c])[c])[O])[O])[O];568.3239:[C]1[C][C][C]([C][C]2[C]1[C][C]c3c2[c][c][n-]3)[C]([C][C]([C][C]c4[c][c]c(c([c]4)O[C][C][C]([C]c5[c][c][c][n-]5)c([c][c])[c])[O])[O])[O] 610.3530031118199 CNP0404324 C37H46N4O4-2 133.085:[C9H10N]+H+;227.2007:[C14H25O2+H]+H+;251.0804:[C16H15NO2-2H]+;277.0957:[C18H17NO2-2H]+;278.0967:[C17H16N2O2-2H]+;523.3003:[C34H40N2O3-H]+;567.3206:[C36H44N2O4-H]+;568.3239:[C36H44N2O4]+ UHFFFAOYSA YKMWYLUDBUHKJB 392.3481211142126 133.085_360.8;227.2007_299.7;251.0804_888.0;277.0957_888.0;278.0967_249.8;523.3003_338.6;567.3206_999.0;568.3239_305.3 8 16 1232 1232_CNP0404324 0.010265557818024289 0.7223189097243092 InChI=1S/C36H50O8/c1-32(2,41)16-15-30(39)35(5,42)29-14-18-36(43)24-19-26(37)25-20-27(38)28(21-33(25,3)23(24)13-17-34(29,36)4)44-31(40)12-11-22-9-7-6-8-10-22/h6-12,19,23,25,27-30,38-39,41-43H,13-18,20-21H2,1-5H3 2120.0;1244.0;796.0;1244.0;1244.0;1244.0;1044.0;696.0;796.0 2 145.0174:[c]([c])c([c][c])[C]=[C]C(=O)O[C];181.0401:[C]1([C][C]([C]([C][C]1[C])O[C]=O)[O])[C]=O;189.0432:[c]1[c][c][c]c([c]1)[C]=[C]C(=O)O[C][C][O];207.0521:[C](=[C])C(=O)O[C]1[C][C]([C])[C]([C][C]1[O])[C]=O;233.0697:[C]1([C])[C]=[C]C([C]2[C][C]([C]([C]C12[C])O[C]=O)[O])=O;321.1209:[c]1[c][c][c]c([c]1)[C]=[C]C(=O)O[C]2[C][C]3[C]([C])[C]=[C]C([C]3[C][C]2[O])=O;523.3003:[c]1[c][c][c]c([c]1)[C]=[C]C(=O)O[C]2[C]C([C])([C]3[C][C]C4([C])[C]([C][C]C4(C3=[C])[O])C([C])([C]([C][C])[O])[O])[C][C][C]2[O];567.3206:[c]1[c][c][c]c([c]1)[C]=[C]C(=O)O[C][C]C2([C])[C]3[C][C]C4([C])[C]([C][C]C4(C3=[C]C([C]2)=O)[O])C([C])([C]([C][C]C([C])([C])[O])[O])[O];568.3239:[c]1[c][c][c]c([c]1)[C]=[C]C(=O)O[C][C]C2([C])[C]3[C][C]C4([C])[C]([C][C]C4(C3=[C]C([C]2)=O)[O])C([C])([C]([C][C]C([C])([C])[O])[O])[O] 610.35056856 CNP0186684 C36H50O8 145.0174:[C9H7O2-2H]+;181.0401:[C9H11O4-2H]+;189.0432:[C11H10O3-H]+;207.0521:[C11H13O4-2H]+;233.0697:[C13H15O4-2H]+;321.1209:[C20H19O4-2H]+;523.3003:[C32H43O6]+;567.3206:[C34H46O7]+H+;568.3239:[C34H46O7+H]+H+ UHFFFAOYSA DXVLKBLMTNJMNC 380.6165042785273 145.0174_505.1;181.0401_244.2;189.0432_427.4;207.0521_610.5;233.0697_721.5;321.1209_238.7;523.3003_338.6;567.3206_999.0;568.3239_305.3 9 16 1232 1232_CNP0186684 0.011985981834817225 0.6697059540645467 InChI=1S/C36H50O8/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-34-42-29-27-30-33(22-37,41-30)31(39)35(40)26(20-24(4)28(35)38)36(27,44-34)25(5)21-32(29,43-34)23(2)3/h14-20,25-27,29-31,37,39-40H,2,6-13,21-22H2,1,3-5H3 1504.0;1044.0;1416.0;1408.0;1044.0;1044.0;1044.0;1044.0 2 145.0174:[C]([C][O])([C]([C]([C]=O)[O])[O])[O];181.0401:C1([C])=[C][C]C(C1=O)([C]([C]2[C]O2)[O])[O];251.0804:C1([C])=[C][C]2C(C1=O)([C](C3([C][O])[C]([C]([C])[C]2)O3)[O])[O];277.0957:C(=[C])([C])C12[C][C]([C])[C]3[C]([C]1OC([C])(O2)O3)[C]4[C]([C][O])O4;321.1209:[C](=[C])C12O[C]3[C]([C]4C([C][O])([C][O])O4)[C]([C]([C])[C]C3(C(=[C])[C])O1)O2;523.3003:[C]([C])[C][C][C][C][C][C][C]=[C][C]=[C][C]=[C]C12O[C]3[C]C([C]([C])[C]C3(C(=[C])[C])O1)([C]4[C]=C([C])C(C4([C][O])[O])=O)O2;567.3206:[C]([C])[C][C][C][C][C][C][C]=[C][C]=[C][C]=[C]C12O[C]3[C]4[C]5C([C][O])([C]([C]([C]([C]=[C][C])C4([C]([C])[C]C3(C(=[C])[C])O1)O2)[O])[O])O5;568.3239:[C]([C])[C][C][C][C][C][C][C]=[C][C]=[C][C]=[C]C12O[C]3[C]4[C]5C([C][O])([C]([C]([C]([C]=[C][C])C4([C]([C])[C]C3(C(=[C])[C])O1)O2)[O])[O])O5 610.35056856 CNP0194545 C36H50O8 145.0174:[C5H6O5-H]+;181.0401:[C9H8O4]+H+;251.0804:[C13H14O5]+H+;277.0957:[C15H18O5-H]+;321.1209:[C17H21O6]+;523.3003:[C32H43O6]+;567.3206:[C34H47O7]+;568.3239:[C34H47O7]+H+ UHFFFAOYSA CKGLYDNBBIHXCQ 352.8927952721784 145.0174_505.1;181.0401_244.2;251.0804_888.0;277.0957_888.0;321.1209_238.7;523.3003_338.6;567.3206_999.0;568.3239_305.3 8 16 1232 1232_CNP0194545 0.014669253374964428 0.6123336681937861 InChI=1S/C38H46N2O5/c1-23(41)40-29-15-12-25-20-32(43-4)35(44-5)36(45-6)34(25)26-14-16-30(31(42)21-27(26)29)39-22-37(2)18-9-19-38(3)28-11-8-7-10-24(28)13-17-33(37)38/h7-8,10-11,14,16,20-21,29,33H,9,12-13,15,17-19,22H2,1-6H3,(H,39,42)(H,40,41) 865.0;613.0;713.0 2 523.3003:[c]1[c][c]c2[C][C][C]3C([C])([C][C][C]C3([C])c2[c]1)[C][N]c4[c][c]c-5c([c]c4=O)[C][C][C]c6[c][c]c(c(c65)O[C])O[C];567.3206:[c]1[c][c]c2[C][C][C]3C([C])([C][C][C]C3([C])c2[c]1)[C][N]c4[c][c]c-5c([c]c4=O)[C]([C][C]c6[c]c(c(c(c65)O[C])O[C])O[C])[N];568.3239:[c]1[c][c]c2[C][C][C]3C([C])([C][C][C]C3([C])c2[c]1)[C][N]c4[c][c]c-5c([c]c4=O)[C]([C][C]c6[c]c(c(c(c65)O[C])O[C])O[C])[N] 610.340672572 CNP0251868 C38H46N2O5 523.3003:[C35H38NO3+2H]+H+;567.3206:[C36H42N2O4]+H+;568.3239:[C36H42N2O4+H]+H+ UHFFFAOYSA JDOOPICMZPVIRC 322.6612194451911 523.3003_338.6;567.3206_999.0;568.3239_305.3 3 16 1232 1232_CNP0251868 0.009428418199128204 0.5992024967875537 InChI=1S/C36H50O8/c1-32(2,44-31(41)12-11-22-9-7-6-8-10-22)16-15-30(40)35(5,42)29-14-18-36(43)24-19-26(37)25-20-27(38)28(39)21-33(25,3)23(24)13-17-34(29,36)4/h6-12,19,23,25,27-30,38-40,42-43H,13-18,20-21H2,1-5H3 696.0;696.0;796.0 2 523.3003:[c]1[c][c][c]c([c]1)[C]=[C]C(=O)OC([C])([C])[C][C][C](C([C])([C]2[C][C]C3(C4=[C]C([C][C]([C])[C]4[C][C]C23[C])=O)[O])[O])[O];567.3206:[c]1[c][c][c]c([c]1)[C]=[C]C(=O)OC([C])([C])[C][C][C](C([C])([C]2[C][C]C3(C4=[C]C([C]C([C])([C][C][O])[C]4[C][C]C23[C])=O)[O])[O])[O];568.3239:[c]1[c][c][c]c([c]1)[C]=[C]C(=O)OC([C])([C])[C][C][C](C([C])([C]2[C][C]C3(C4=[C]C([C]C([C])([C][C][O])[C]4[C][C]C23[C])=O)[O])[O])[O] 610.35056856 CNP0270537 C36H50O8 523.3003:[C32H42O6]+H+;567.3206:[C34H46O7]+H+;568.3239:[C34H46O7+H]+H+ UHFFFAOYSA WLIQXRJNBPKINI 315.74192037875804 523.3003_338.6;567.3206_999.0;568.3239_305.3 3 16 1232 1232_CNP0270537 0.0112524195535029 0.5295910195724579 InChI=1S/C31H50N2O10/c1-8-17(4)25(27(37)38)33-26(36)22(15-16(2)3)32-23(34)11-12-24(35)39-28-19(6)21-10-9-18(5)20-13-14-30(7)41-29(40-28)31(20,21)43-42-30/h16-22,25,28-29H,8-15H2,1-7H3,(H,32,34)(H,33,36)(H,37,38) 796.0;954.0;1054.0 2 523.3003:[C]([C])[C]([C])[C]N=C([C]([C])N=C([C][C]C(=O)O[C]1[C]([C])[C]2[C][C][C]([C])[C]3[C][C]C4([C])O[C](C32OO4)O1)[O])[O];567.3206:[C]1[C][C]([C])[C]2[C][C][C]([C])O[C]3C2([C]1[C]([C])[C](OC([C][C]C(=N[C]([C][C]([C])[C])C(=N[C]([C][C])C(=O)[O])[O])[O])=O)O3)[O];568.3239:[C]1[C][C]([C])[C]2[C][C][C]([C])O[C]3C2([C]1[C]([C])[C](OC([C][C]C(=N[C]([C][C]([C])[C])C(=N[C]([C][C])C(=O)[O])[O])[O])=O)O3)[O] 610.3465458 CNP0259846 C31H50N2O10 523.3003:[C27H41N2O8+H]+H+;567.3206:[C29H45N2O9+H]+H+;568.3239:[C29H45N2O9+2H]+H+ UHFFFAOYSA GPARBZTZAHGRDH 279.0610627152273 523.3003_338.6;567.3206_999.0;568.3239_305.3 3 16 1232 1232_CNP0259846 0.009786329181534149 1.0 InChI=1S/C22H30O5/c1-2-3-9-14-19(23)15-10-6-4-5-7-11-16-20(24)21(25)17-12-8-13-18-22(26)27/h3-12,15-16,20-21,24-25H,2,13-14,17-18H2,1H3,(H,26,27) 348.0;348.0 2 123.0818:[C]([C])[C]=[C][C]C([C]=[C])=O;173.0766:[C](=[C][C][C]C(=O)[O])[C][C]([C][O])[O] 374.20932406 CNP0081914 C22H30O5 123.0818:[C8H11O]+;173.0766:[C8H13O4]+ UHFFFAOYSA UKRCOMRGFCFHQM 69.63053436004915 123.0818_565.2;173.0766_578.4 2 5 914 914_CNP0081914 1.0 0.8307470430413518 InChI=1S/C22H30O5/c1-2-3-9-14-19(23)15-10-6-4-5-7-11-16-20(24)21(25)17-12-8-13-18-22(26)27/h3-12,15-16,19,21,23,25H,2,13-14,17-18H2,1H3,(H,26,27) 696.0;448.0 2 123.0818:[C](=[C])[C]=[C][C]([C][C]=[C])[O];173.0766:[C](=[C][C][C]C(=O)[O])[C][C]([C]=O)[O] 374.20932406 CNP0183572 C22H30O5 123.0818:[C8H10O]+H+;173.0766:[C8H11O4+H]+H+ UHFFFAOYSA LUPPRXHPUZNWES 57.84536052500008 123.0818_565.2;173.0766_578.4 2 5 914 914_CNP0183572 0.0016905884255436498 0.6700759703280916 InChI=1S/C22H30O5/c1-13(23)27-12-22(4)18-7-8-20(2)15-11-26-10-14(15)5-6-17(20)21(18,3)9-16(24)19(22)25/h10-11,17-19,25H,5-9,12H2,1-4H3 1144.0;696.0 2 123.0818:c1([C])[c]o[c]c1[C]([C])[C];173.0766:C([C])(=O)O[C][C]([C])[C](C([C])=O)[O] 374.20932406 CNP0111906 C22H30O5 123.0818:[C8H9O+H]+H+;173.0766:[C8H12O4]+H+ UHFFFAOYSA RRPXPWIUNPSBIL 46.65774787577346 123.0818_565.2;173.0766_578.4 2 5 914 914_CNP0111906 0.0015494770505260363 0.6700759703280916 InChI=1S/C22H30O5/c1-13(24)27-19-16(25)9-21(3)17-6-5-14-10-26-11-15(14)20(17,2)8-7-18(21)22(19,4)12-23/h10-11,17-19,23H,5-9,12H2,1-4H3 1144.0;696.0 2 123.0818:c1([C])[c]o[c]c1[C]([C])[C];173.0766:C([C])(=O)O[C](C([C])=O)[C]([C])[C][O] 374.20932406 CNP0318187 C22H30O5 123.0818:[C8H9O+H]+H+;173.0766:[C8H12O4]+H+ UHFFFAOYSA RXAHIJGRSQAORT 46.65774787577346 123.0818_565.2;173.0766_578.4 2 5 914 914_CNP0318187 0.0015483303140022163 0.6534016800381052 InChI=1S/C23H26N4O/c1-15(2)12-20(23-25-18-9-5-6-10-19(18)26-23)24-22(28)13-16-14-27(3)21-11-7-4-8-17(16)21/h4-11,14-15,20H,12-13H2,1-3H3,(H,24,28)(H,25,26) 2039.0;610.0 2 123.0818:[C]([C])([C])[C][C](c([n])[n])[N];173.0766:[c]1[c][c]c2c([C]C(=[N])[O])[c]nc2[c]1 374.210661452 CNP0250357 C23H26N4O 123.0818:[C6H11N3-2H]+;173.0766:[C10H8N2O]+H+ UHFFFAOYSA ICEVNGNJFACUCY 45.49670813280713 123.0818_565.2;173.0766_578.4 2 5 914 914_CNP0250357 0.0015002032837246322 0.6404022959745937 InChI=1S/C22H30O5/c1-2-3-4-5-6-7-8-9-10-11-16-26-17-21(24)18-27-22(25)19-12-14-20(23)15-13-19/h4-9,12-15,21,23-24H,2-3,10-11,16-18H2,1H3 796.0;960.0 2 123.0818:[C](=[C])[C]=[C][C][C][C]O[C];173.0766:[C]([C])[C][C]O[C][C]([C]O[C]=O)[O] 374.20932406 CNP0209665 C22H30O5 123.0818:[C8H12O-H]+;173.0766:[C8H13O4]+ UHFFFAOYSA GPOOJUQRKZSJIB 44.59155407411332 123.0818_565.2;173.0766_578.4 2 5 914 914_CNP0209665 0.0015283362233047971 0.6404022959745937 InChI=1S/C22H30O5/c1-2-3-4-5-6-7-8-9-10-11-16-26-18-21(17-23)27-22(25)19-12-14-20(24)15-13-19/h4-9,12-15,21,23-24H,2-3,10-11,16-18H2,1H3 796.0;960.0 2 123.0818:[C](=[C])[C]=[C][C][C][C]O[C];173.0766:[C]([C])[C][C]O[C][C]([C][O])O[C]=O 374.20932406 CNP0352133 C22H30O5 123.0818:[C8H12O-H]+;173.0766:[C8H13O4]+ UHFFFAOYSA HDFSCPGSKMWCOJ 44.59155407411332 123.0818_565.2;173.0766_578.4 2 5 914 914_CNP0352133 0.0015273973402429126 0.6367061888714335 InChI=1S/C20H27FN4O2/c1-14(26)24-9-7-15(8-10-24)25-11-16(21)19(12-25)27-13-20-22-17-5-3-4-6-18(17)23(20)2/h3-6,15-16,19H,7-13H2,1-2H3 1201.0;796.0 2 123.0818:[C]1[C][C]([C][C][N]1)N([C])[C];173.0766:[c]1[c][c]c2c([c]1)n([C])c([C]O[C])n2 374.211804324 CNP0219397 C20H27FN4O2 123.0818:[C7H13N2-2H]+;173.0766:[C10H10N2O-H]+ UHFFFAOYSA CHCURQNMXGOURQ 44.334192161468295 123.0818_565.2;173.0766_578.4 2 5 914 914_CNP0219397 0.0014806176909957288 0.6367061888714335 InChI=1S/C20H27FN4O2/c1-13-3-4-17-18(9-13)23-20(22-17)12-27-19-11-25(10-16(19)21)15-5-7-24(8-6-15)14(2)26/h3-4,9,15-16,19H,5-8,10-12H2,1-2H3,(H,22,23) 1201.0;796.0 2 123.0818:[C]1[C][C]([C][C][N]1)N([C])[C];173.0766:[c]1[c]c([C])[c]c2c1nc([C]O[C])n2 374.211804324 CNP0373510 C20H27FN4O2 123.0818:[C7H13N2-2H]+;173.0766:[C10H10N2O-H]+ UHFFFAOYSA PQUNSWUECODTGS 44.334192161468295 123.0818_565.2;173.0766_578.4 2 5 914 914_CNP0373510 0.00148276923577201 0.6246874152074501 InChI=1S/C22H30O5/c1-13(2)19-18(27-22(26)16-8-10-17(23)11-9-16)12-14(3)6-5-7-15(4)20(24)21(19)25/h6,8-11,13,18-21,23-25H,4-5,7,12H2,1-3H3 796.0;1044.0 2 123.0818:[C]([C][C]C(=[C])[C][O])=[C][C];173.0766:[C]([C])([C])[C]([C]O[C]=O)[C]([C][O])[O] 374.20932406 CNP0203657 C22H30O5 123.0818:[C8H12O-H]+;173.0766:[C8H13O4]+ UHFFFAOYSA FRXDKKVUQWMISA 43.49731852889264 123.0818_565.2;173.0766_578.4 2 5 914 914_CNP0203657 0.0015295059913752683 0.5987128952393935 InChI=1S/C18H26N6O3/c1-23(2)10-14-11-24(22-21-14)9-12-8-15(17(26)16(12)25)20-18(27)19-13-6-4-3-5-7-13/h3-7,11-12,15-17,25-26H,8-10H2,1-2H3,(H2,19,20,27) 1001.0;1056.0 2 123.0818:[C]([C])[C]n1[c]c([C])nn1;173.0766:[c]1[c][c][c]c([c]1)N=C([N][C]([C])[C])[O] 374.206638692 CNP0260763 C18H26N6O3 123.0818:[C6H8N3]+H+;173.0766:[C10H9N2O]+ UHFFFAOYSA FHZXCNHVWDCFAV 41.6886988237711 123.0818_565.2;173.0766_578.4 2 5 914 914_CNP0260763 0.0014453485394028578 0.5891516413624723 InChI=1S/C18H28F2N2O4/c19-18(20)5-3-10(4-6-18)21-9-14-16(24)17-13(26-14)7-12(25-17)8-15(23)22-11-1-2-11/h10-14,16-17,21,24H,1-9H2,(H,22,23) 1201.0;1013.0 2 123.0818:[C]([C][C][N])C([C])(F)F;173.0766:[C]1([C][C]([C]([C][O])O1)[O])[C]C(=[N])[O] 374.201713816 CNP0005610 C18H28F2N2O4 123.0818:[C5H8F2N+2H]+H+;173.0766:[C7H10NO4]+H+ UHFFFAOYSA ZFIGMIXEPFGTJT 41.02294360716898 123.0818_565.2;173.0766_578.4 2 5 914 914_CNP0005610 0.001688103201328195 0.581629857226427 InChI=1S/C18H34N2O2S2/c19-16-23-14-10-6-2-1-4-8-12-17(21)13-9-5-3-7-11-15-24-18(20)22/h17,21H,1-15H2,(H2,20,22) 448.0 2 173.0766:[C]([C][C][C][C]SC(=[N])[O])[C][C] 374.206170328 CNP0017684 C18H34N2O2S2 173.0766:[C8H16NOS-H]+ UHFFFAOYSA FOFPLBMCEVCUPG 40.49919775843521 173.0766_578.4 1 5 914 914_CNP0017684 0.0014215984108474206 0.581629857226427 InChI=1S/C18H34N2O2S2/c19-16-23-14-10-6-3-5-9-13-17(21)12-8-4-1-2-7-11-15-24-18(20)22/h17,21H,1-15H2,(H2,20,22) 448.0 2 173.0766:[C]([C][C][C])[C][C][C]SC(=[N])[O] 374.206170328 CNP0042694 C18H34N2O2S2 173.0766:[C8H16NOS-H]+ UHFFFAOYSA ZCGOXPWOWHLTBM 40.49919775843521 173.0766_578.4 1 5 914 914_CNP0042694 0.0014215984108474206 0.5795445546048623 InChI=1S/C22H30O5/c1-21-8-7-13(23)9-12(21)3-4-14-15-5-6-16(17(24)10-19(26)27)22(15,2)11-18(25)20(14)21/h9,14-16,18,20,25H,3-8,10-11H2,1-2H3,(H,26,27) 696.0;1492.0 2 123.0818:[C]1[C]C([C]=C([C])[C]1[C])=O;173.0766:C([C]C(=O)[O])([C][C]([C])[C][C][O])=O 374.20932406 CNP0001918 C22H30O5 123.0818:[C8H10O]+H+;173.0766:[C8H11O4+H]+H+ UHFFFAOYSA VUDYWBBYQWVFAG 40.35399702259325 123.0818_565.2;173.0766_578.4 2 5 914 914_CNP0001918 0.0014818748927432396 0.5795445546048623 InChI=1S/C22H30O5/c1-12(23)26-20-11-19-18-6-4-14-10-15(25)5-7-16(14)17(18)8-9-22(19,3)21(20)27-13(2)24/h10,16-21H,4-9,11H2,1-3H3 696.0;1492.0 2 123.0818:[C][C]C1=[C]C([C][C][C]1)=O;173.0766:C([C])(=O)O[C]([C][C])[C]OC([C])=O 374.2093240599999 CNP0245475 C22H30O5 123.0818:[C8H10O]+H+;173.0766:[C8H11O4+H]+H+ UHFFFAOYSA RBWTYFVLDDBBPV 40.35399702259325 123.0818_565.2;173.0766_578.4 2 5 914 914_CNP0245475 0.00154192769337552 0.5778921419040021 InChI=1S/C22H30O5/c1-14(2)7-5-10-19-18-12-11-15(3)8-6-9-17(13-23)20(18)22(26-16(4)24)27-21(19)25/h7-9,13,18-20,22H,5-6,10-12H2,1-4H3 696.0;1508.0 2 123.0818:[C]([C][C]=[C][C]=O)=C([C])[C];173.0766:[C][C][C][C]C(=O)O[C]OC([C])=O 374.20932406 CNP0306461 C22H30O5 123.0818:[C8H10O]+H+;173.0766:[C8H10O4+2H]+H+ UHFFFAOYSA LUXFGIHVUNJRSK 40.23893864324901 123.0818_565.2;173.0766_578.4 2 5 914 914_CNP0306461 0.0016218643825633738 0.5750626030649123 InChI=1S/C20H27FN4O2/c1-15(26)22-8-6-18(7-9-22)23-10-11-25-19(13-23)14-24(20(25)27)12-16-2-4-17(21)5-3-16/h2-5,18-19H,6-14H2,1H3 1115.0;1137.0 2 123.0818:[C]1[C][C]([C][C][N]1)[N][C][C];173.0766:[c]1[c]c([c][c][c]1)[C]N2[C][C][N]C2=O 374.211804324 CNP0145211 C20H27FN4O2 123.0818:[C7H13N2-2H]+;173.0766:[C10H9N2O]+ UHFFFAOYSA BMNKOYKXYGXNQR 40.04191634189068 123.0818_565.2;173.0766_578.4 2 5 914 914_CNP0145211 0.0014155514949508 0.569671342801647 InChI=1S/C22H30O5/c1-12-3-2-4-14(23)9-21(25)20-10-18-16(19(20)11-22(26)27-12)6-5-13-7-15(24)8-17(13)18/h5-6,10,12-19,23-24H,2-4,7-9,11H2,1H3 1168.0;1144.0 2 123.0818:[C]([C][C][C][C][C]=O)[C][C];173.0766:[C]([C][C][C]([C][C]=O)[O])[C]O[C]=O 374.20932406 CNP0336131 C22H30O5 123.0818:[C8H12O-H]+;173.0766:[C8H11O4+H]+H+ UHFFFAOYSA FBWYQNZKKXGOEY 39.66652000888542 123.0818_565.2;173.0766_578.4 2 5 914 914_CNP0336131 0.001587012599283891 0.5602035522082418 InChI=1S/C22H30O5/c1-12(2)15(5)17-8-7-13(3)9-18-21(26-18)19-10-14(4)16(6)22(24,27-19)11-20(23)25-17/h7-8,15-19,21,24H,1,3-4,9-11H2,2,5-6H3 808.0;1516.0 2 123.0818:[C](=[C])[C]([C]([C])C(=[C])[C])[O];173.0766:C(=[C])([C])[C]([C])C([C]C(=O)[O])([O])[O] 374.20932406 CNP0315830 C22H30O5 123.0818:[C8H12O-H]+;173.0766:[C8H11O4+H]+H+ UHFFFAOYSA OHHBGABQODNLQQ 39.00727269065757 123.0818_565.2;173.0766_578.4 2 5 914 914_CNP0315830 0.0016010810649741967 0.5543886940002933 InChI=1S/C22H30O5/c1-13-8-6-10-14(2)19(25-16(4)23)20-17(15(3)21(24)26-20)12-18-22(5,27-18)11-7-9-13/h6,9-10,14,17-20H,3,7-8,11-12H2,1-2,4-5H3 796.0;1592.0 2 123.0818:[C]([C][C]C1([C])[C]O1)=[C][C];173.0766:[C]([C])[C]([C]([C])O[C]=O)OC([C])=O 374.20932406 CNP0433489 C22H30O5 123.0818:[C8H12O-H]+;173.0766:[C8H10O4+2H]+H+ UHFFFAOYSA RDMABEXMKUIFBC 38.6023810064102 123.0818_565.2;173.0766_578.4 2 5 914 914_CNP0433489 0.001604175630657854 0.5542117966615424 InChI=1S/C22H30O5/c1-7-12(2)20(25)26-11-22(6)16(27-14(4)23)8-9-21(5)17-13(3)10-15(24)18(21)19(17)22/h7,10,16-19H,8-9,11H2,1-6H3 1392.0;1144.0 2 123.0818:[C]([C])=[C]C([C][C]([C])[C])=O;173.0766:C([C])(=O)O[C]([C])[C]([C])[C]O[C]=O 374.20932406 CNP0374220 C22H30O5 123.0818:[C8H10O]+H+;173.0766:[C8H11O4+H]+H+ UHFFFAOYSA DXXNRRAYPLARAY 38.5900635501861 123.0818_565.2;173.0766_578.4 2 5 914 914_CNP0374220 0.001568715200547697 0.5532594902578896 InChI=1S/C22H30O5/c1-13-8-6-10-14(2)12-18(26-17(5)23)19-16(4)22(25)27-21(19)20(24)15(3)11-7-9-13/h9-10,15,18-19,21H,4,6-8,11-12H2,1-3,5H3 796.0;1604.0 2 123.0818:[C]([C][C][C]([C])[C]=O)=[C][C];173.0766:[C]([C])C([C]([C][C]OC([C])=O)[O])=O 374.20932406 CNP0435411 C22H30O5 123.0818:[C8H12O-H]+;173.0766:[C8H10O4+2H]+H+ UHFFFAOYSA WNHZRLIAMLEDBY 38.52375394642526 123.0818_565.2;173.0766_578.4 2 5 914 914_CNP0435411 0.0015762659817773767 0.5473227290741648 InChI=1S/C22H30O5/c1-14-18(27-15(2)23)12-22(4)17(20(24)25)6-5-7-19(22)21(14,3)10-8-16-9-11-26-13-16/h6,9,11,13-14,18-19H,5,7-8,10,12H2,1-4H3,(H,24,25) 696.0;1856.0 2 123.0818:[C]([C]c1[c][c]o[c]1)[C][C];173.0766:C([C])(=O)O[C][C][C]([C])[C]C(=O)[O] 374.20932406 CNP0139125 C22H30O5 123.0818:[C8H10O]+H+;173.0766:[C8H10O4+2H]+H+ UHFFFAOYSA WVFCUDNKYBYAQX 38.110374092834505 123.0818_565.2;173.0766_578.4 2 5 914 914_CNP0139125 0.0014821341406789294 0.5459226861979454 InChI=1S/C22H30O5/c1-7-12(2)21(24)27-20-14(4)22(6)10-17-13(3)11-25-18(17)8-16(22)9-19(20)26-15(5)23/h7,11,14,16,19-20H,8-10H2,1-6H3 1539.0;1144.0 2 123.0818:[C]([C])=C([C])[C]O[C][C][C];173.0766:[C]([C])[C]([C]([C])OC([C])=O)O[C]=O 374.20932406 CNP0136272 C22H30O5 123.0818:[C8H12O-H]+;173.0766:[C8H11O4+H]+H+ UHFFFAOYSA XYKLXGAMSCMNFT 38.01288835923637 123.0818_565.2;173.0766_578.4 2 5 914 914_CNP0136272 0.001438779564969355 0.536319997016939 InChI=1S/C22H30O5/c1-13-11-22(12-15(13)5-6-17(22)24)10-7-16-20(3)9-8-18(26-14(2)23)21(16,4)19(25)27-20/h15-16,18H,1,5-12H2,2-4H3 1044.0;1492.0 2 123.0818:[C]1[C][C][C]C([C])([C])C1=O;173.0766:[C]([C][C]OC([C])=O)[C]([C])O[C]=O 374.20932406 CNP0204681 C22H30O5 123.0818:[C8H11O]+;173.0766:[C8H11O4+H]+H+ UHFFFAOYSA PTTYQVMUBAAUJJ 37.34424798026943 123.0818_565.2;173.0766_578.4 2 5 914 914_CNP0204681 0.0014719359244434046 0.536319997016939 InChI=1S/C22H30O5/c1-13-10-22-11-14(13)6-7-15(22)21(12-23)9-5-8-20(2,19(25)27-4)17(21)16(22)18(24)26-3/h12,14-17H,1,5-11H2,2-4H3 1044.0;1492.0 2 123.0818:[C]1[C][C][C]([C]=O)[C][C]1[C];173.0766:[C]([C]C(=O)O[C])[C]([C])C(=O)O[C] 374.20932406 CNP0299493 C22H30O5 123.0818:[C8H11O]+;173.0766:[C8H11O4+H]+H+ UHFFFAOYSA CDZKHHKZGGMPOC 37.34424798026943 123.0818_565.2;173.0766_578.4 2 5 914 914_CNP0299493 0.0014392804416562207 0.5356094142907 InChI=1S/C22H30O5/c1-12(2)7-20(24)27-19-9-16-8-18-17(13(3)11-25-18)10-22(16,6)14(4)21(19)26-15(5)23/h7,11,14,16,19,21H,8-10H2,1-6H3 1756.0;1144.0 2 123.0818:[c]([C])c([C])c([C][C])o[c];173.0766:[C]([C])[C]([C]([C])O[C]=O)OC([C])=O 374.20932406 CNP0164714 C22H30O5 123.0818:[C8H9O+H]+H+;173.0766:[C8H11O4+H]+H+ UHFFFAOYSA BFTOORVCRFGUHC 37.29476972533438 123.0818_565.2;173.0766_578.4 2 5 914 914_CNP0164714 0.0014250409651011037 0.5356094142907 InChI=1S/C22H30O5/c1-7-12(2)21(24)27-19-9-16-8-18-17(13(3)11-25-18)10-22(16,6)14(4)20(19)26-15(5)23/h7,11,14,16,19-20H,8-10H2,1-6H3 1756.0;1144.0 2 123.0818:[c]([C])c([C])c([C][C])o[c];173.0766:[C]([C])[C]([C]([C])O[C]=O)OC([C])=O 374.20932406 CNP0179348 C22H30O5 123.0818:[C8H9O+H]+H+;173.0766:[C8H11O4+H]+H+ UHFFFAOYSA QGJOZBRXAVBQQO 37.29476972533438 123.0818_565.2;173.0766_578.4 2 5 914 914_CNP0179348 0.0014293746381981774 0.5352170124191388 InChI=1S/C22H30O5/c1-14-12-19(27-15(2)23)22(4)17(20(24)25)6-5-7-18(22)21(14,3)10-8-16-9-11-26-13-16/h8-11,13-14,17-19H,5-7,12H2,1-4H3,(H,24,25) 1056.0;1492.0 2 123.0818:[C]1[C][C][C][C]([C])[C]1[C]=O;173.0766:C([C])(=O)O[C][C]([C])[C]([C])C(=O)[O] 374.2093240599999 CNP0317077 C22H30O5 123.0818:[C8H10O]+H+;173.0766:[C8H11O4+H]+H+ UHFFFAOYSA ANOFHMQPLUCEOM 37.2674465733337 123.0818_565.2;173.0766_578.4 2 5 914 914_CNP0317077 0.0014423493952673248 0.5339752791601107 InChI=1S/C22H30O5/c1-13-6-7-16-8-9-18-19(21(16,4)5)22(25,27-20(18)24)12-14(2)11-17(10-13)26-15(3)23/h11,16-17,25H,1,6-10,12H2,2-5H3 1056.0;1504.0 2 123.0818:C(=[C])([C])[C][C]([C]=[C][C])[O];173.0766:C([C])(=[C][C]OC([C])=O)[C][C]([O])[O] 374.20932406 CNP0075936 C22H30O5 123.0818:[C8H11O]+;173.0766:[C8H11O4+H]+H+ UHFFFAOYSA MFLZXKVCHASCQI 37.180984022974926 123.0818_565.2;173.0766_578.4 2 5 914 914_CNP0075936 0.0015836072876790537 0.5266989223608389 InChI=1S/C22H30O5/c1-5-9-17-19(23)22(4,20(24)25-17)18-14-16(26-21(2,3)27-18)13-12-15-10-7-6-8-11-15/h5-8,10-11,16-19,23H,1,9,12-14H2,2-4H3 1932.0;1156.0 2 123.0818:[c]([c])c([c])[C][C][C]([C])[O];173.0766:[C]1([C])[C](C([C])([C]([C])[O])C(=O)O1)[O] 374.20932406 CNP0310465 C22H30O5 123.0818:[C8H10O]+H+;173.0766:[C8H11O4+H]+H+ UHFFFAOYSA KNVDJDOAMHEZMG 36.674327410847255 123.0818_565.2;173.0766_578.4 2 5 914 914_CNP0310465 0.0014893214627768269 0.5198584088479532 InChI=1S/C22H30O5/c1-11-6-7-17(26-14(4)23)22(5)21-20-18(13(3)10-25-22)15(24)9-12(2)19(20)16(8-11)27-21/h6,9,13,16-21H,7-8,10H2,1-5H3 1392.0;1404.0 2 123.0818:C([C])(=[C])[C][C]1[C][C][C]O1;173.0766:C([C])(=O)O[C]([C])C([C])([C][O])O[C] 374.20932406 CNP0320560 C22H30O5 123.0818:[C8H10O]+H+;173.0766:[C8H12O4]+H+ UHFFFAOYSA GLBPZQWCAQTCDO 36.19801879964788 123.0818_565.2;173.0766_578.4 2 5 914 914_CNP0320560 0.0015641167521544866 0.5191342756889258 InChI=1S/C22H30O5/c1-11-10-21-8-5-13(11)9-14(21)22-7-4-6-20(3)16(22)15(25-12(2)23)17(21)26-19(22)27-18(20)24/h10,13-19,24H,4-9H2,1-3H3 1404.0;1404.0 2 123.0818:[C]1[C][C]C([C])=[C][C]1[C][O];173.0766:C([C])(=O)O[C][C]C([C])([C])[C]([O])[O] 374.20932406 CNP0423854 C22H30O5 123.0818:[C8H10O]+H+;173.0766:[C8H12O4]+H+ UHFFFAOYSA BCVUSHCDLNESII 36.147597020836976 123.0818_565.2;173.0766_578.4 2 5 914 914_CNP0423854 0.0015714236708737849 0.5154630225564043 InChI=1S/C22H30O5/c1-13-14-5-6-18-21(16(14)11-17-15(13)7-10-26-17)8-4-9-22(18,19(23)24-2)20(25-3)27-12-21/h7,10,13-14,16,18,20H,4-6,8-9,11-12H2,1-3H3 1492.0;1392.0 2 123.0818:[c]1[c]c([C]([C])[C][C])[c]o1;173.0766:[C]([C])[C](C(=O)O[C])[C](O[C])O[C] 374.20932406 CNP0300462 C22H30O5 123.0818:[C8H9O+H]+H+;173.0766:[C8H13O4]+ UHFFFAOYSA QWJSPZRTYDZCNG 35.8919657034485 123.0818_565.2;173.0766_578.4 2 5 914 914_CNP0300462 0.0014172572359761272 0.5154630225564043 InChI=1S/C22H30O5/c1-13-14-5-6-18-21(19(23)24-2)8-4-9-22(18,20(25-3)27-12-21)16(14)11-17-15(13)7-10-26-17/h7,10,13-14,16,18,20H,4-6,8-9,11-12H2,1-3H3 1492.0;1392.0 2 123.0818:[c]1[c]c([C]([C])[C][C])[c]o1;173.0766:[C]([C])[C]([C]O[C]O[C])C(=O)O[C] 374.20932406 CNP0330072 C22H30O5 123.0818:[C8H9O+H]+H+;173.0766:[C8H13O4]+ UHFFFAOYSA CFHDLAKXWKVAMW 35.8919657034485 123.0818_565.2;173.0766_578.4 2 5 914 914_CNP0330072 0.001421476830108562 0.5154630225564043 InChI=1S/C22H30O5/c1-12-8-14-15-5-7-22(27,18(26)11-23)21(15,3)10-17(25)19(14)20(2)6-4-13(24)9-16(12)20/h4,6,9,12,14-15,17,19,23,25,27H,5,7-8,10-11H2,1-3H3 1492.0;1392.0 2 123.0818:[C]=[C]C([C]=[C][C]([C])[C])=O;173.0766:[C]([C][C]([C])[C](C([C][O])=O)[O])([C])[O] 374.20932406 CNP0418600 C22H30O5 123.0818:[C8H9O+H]+H+;173.0766:[C8H12O4]+H+ UHFFFAOYSA VHRSUDSXCMQTMA 35.8919657034485 123.0818_565.2;173.0766_578.4 2 5 914 914_CNP0418600 0.001430214442575472 0.5102811576422237 InChI=1S/C22H30O5/c1-12-14-6-7-15-20(3)8-5-9-21(4,19(25)26)16(20)10-17(27-13(2)23)22(15,11-14)18(12)24/h14-17H,1,5-11H2,2-4H3,(H,25,26) 1392.0;1492.0 2 123.0818:[C]([C][C]([C])C(=[C])[C]=O)[C];173.0766:C([C])(=O)O[C][C][C][C]([C])C(=O)[O] 374.20932406 CNP0154904 C22H30O5 123.0818:[C8H10O]+H+;173.0766:[C8H11O4+H]+H+ UHFFFAOYSA RUHZHLBOQLNVIX 35.53114968049252 123.0818_565.2;173.0766_578.4 2 5 914 914_CNP0154904 0.0014613056572240842 0.5090394243831956 InChI=1S/C22H30O5/c1-13(2)22(25)11-8-16-18(24)9-10-21(5)19(26-15(4)23)7-6-14(3)12-17(22)20(16)27-21/h12,17,19,25H,1,6-11H2,2-5H3 1392.0;1504.0 2 123.0818:C(=[C])([C])[C]([C][C]=[C][C])[O];173.0766:[C]([C][C]=O)C([C])([C]OC([C])=O)[O] 374.20932406 CNP0075871 C22H30O5 123.0818:[C8H11O]+;173.0766:[C8H11O4+H]+H+ UHFFFAOYSA RWBIECFPGSVNFV 35.444687130133744 123.0818_565.2;173.0766_578.4 2 5 914 914_CNP0075871 0.001557469260609796 0.5090394243831956 InChI=1S/C22H30O5/c1-12-9-22-10-14(12)5-6-15(22)20(3)7-4-8-21(11-26-13(2)23)17(20)16(18(22)24)27-19(21)25/h14-18,24H,1,4-11H2,2-3H3 1392.0;1504.0 2 123.0818:C1(=[C])[C][C]([C][C]1[C])[C][O];173.0766:[C][C][C][C]([C]OC([C])=O)C(=O)[O] 374.20932406 CNP0213873 C22H30O5 123.0818:[C8H11O]+;173.0766:[C8H11O4+H]+H+ UHFFFAOYSA IINCIYXMKLMTLV 35.444687130133744 123.0818_565.2;173.0766_578.4 2 5 914 914_CNP0213873 0.001473252165949342 0.5083152912241682 InChI=1S/C22H30O5/c1-6-14-12(2)7-8-16-15(14)11-18-22(25)20(16,4)10-9-17(26-13(3)23)21(22,5)19(24)27-18/h6,14-18,25H,1-2,7-11H2,3-5H3 1404.0;1504.0 2 123.0818:[C](=[C])[C]([C]=[C])[C][C][C][O];173.0766:[C][C][C]([C]([C])C(=O)[O])OC([C])=O 374.2093240599999 CNP0371057 C22H30O5 123.0818:[C8H10O]+H+;173.0766:[C8H11O4+H]+H+ UHFFFAOYSA AHMSSFUETQXFKM 35.39426535132284 123.0818_565.2;173.0766_578.4 2 5 914 914_CNP0371057 0.00146777002953998 0.5041348738104962 InChI=1S/C22H30O5/c1-12(11-27-13(2)23)14-9-15-16(24)10-17-21(3,4)7-6-8-22(17,5)18(15)20(26)19(14)25/h9,12,17,25-26H,6-8,10-11H2,1-5H3 1920.0;1324.0 2 123.0818:C([C][C]C([C])([C])[C])([c])=O;173.0766:[C]([C])([C]OC([C])=O)[c]c([c][O])[O] 374.20932406 CNP0173186 C22H30O5 123.0818:[C8H11O]+;173.0766:[C8H11O4+H]+H+ UHFFFAOYSA CJYNUSAOAPXPPP 35.103180652960795 123.0818_565.2;173.0766_578.4 2 5 914 914_CNP0173186 0.0013693101023692401 0.490026362570521 InChI=1S/C22H30O5/c1-8-11(2)20(25)27-15-10-16(26-13(4)23)22(7)17-12(3)9-14(24)18(22)19(17)21(15,5)6/h8-9,15-19H,10H2,1-7H3 1756.0;1508.0 2 123.0818:[C]([C])[C]1[C][C]([C]=O)[C]1[C];173.0766:[C]([C])C(=O)O[C][C][C]OC([C])=O 374.20932406 CNP0260482 C22H30O5 123.0818:[C8H9O+H]+H+;173.0766:[C8H10O4+2H]+H+ UHFFFAOYSA NDAJKZJCHFSTHB 34.12079747629657 123.0818_565.2;173.0766_578.4 2 5 914 914_CNP0260482 0.0015356109716870628 0.4852868208434072 InChI=1S/C22H28FNO3/c1-13-4-3-9-21(2)10-17-18(19-22(13,21)27-19)16(20(25)26-17)12-24-11-14-5-7-15(23)8-6-14/h5-8,13,16-19,24H,3-4,9-12H2,1-2H3/p+1 1044.0;2132.0 2 123.0818:[C]1[C][C][C]([C])C2([C]1)[C]O2;173.0766:[c]([c][c][C][N+][C][C]C(=O)[O])[c]F 374.21259842809 CNP0229097 C22H29FNO3+ 123.0818:[C8H11O]+;173.0766:[C8H9FNO2+2H]+H+ UHFFFAOYSA LXVOWNYHSOFXRJ 33.79078065321588 123.0818_565.2;173.0766_578.4 2 5 914 914_CNP0229097 0.0014114357528144297 0.4297355816616778 InChI=1S/C18H28F2N2O4/c19-18(20)5-6-22(10-18)15(23)8-12-7-13-17(25-12)16(24)14(26-13)9-21-11-3-1-2-4-11/h11-14,16-17,21,24H,1-10H2 853.0 2 173.0766:[C]1([C][C]2[C]([C]([C]O2)[O])O1)[C][C]=O 374.201713816 CNP0024577 C18H28F2N2O4 173.0766:[C8H10O4+2H]+H+ UHFFFAOYSA NEKBXDAVKVZSCE 29.92271818462917 173.0766_578.4 1 5 914 914_CNP0024577 0.0013927120123196888 0.4172986792290738 InChI=1S/C18H34O6Si/c1-17(2,3)12-10-13(22-11-21-8-9-25(5,6)7)18(4)14(19)15(20)24-16(18)23-12/h12-14,16,19H,8-11H2,1-7H3 908.0 2 173.0766:[C]1[C][C]C2([C])[C](C(=O)O[C]2O1)[O] 374.212465338 CNP0168509 C18H34O6Si 173.0766:[C8H10O4+2H]+H+ UHFFFAOYSA LHLNSAQPWLVQGX 29.056730022463157 173.0766_578.4 1 5 914 914_CNP0168509 0.0014134524598938655 0.374358007809256 InChI=1S/C17H30N2O7/c1-9(2)4-7-12(21)13(22)14(23)15(26-3)17(25)19-11-6-5-10(20)8-18-16(11)24/h4,7,9-15,20-23H,5-6,8H2,1-3H3,(H,18,24)(H,19,25) 1144.0 2 173.0766:[C]([C])N=C([C]([C]([C][O])[O])O[C])[O] 374.2053013 CNP0108350 C17H30N2O7 173.0766:[C7H12NO4-H]+ UHFFFAOYSA QUZZOPFZTPGKCS 26.06674812572195 173.0766_578.4 1 5 914 914_CNP0108350 0.0014589025660321788 0.3304273687899374 InChI=1S/C22H30O5/c1-11(2)14-7-8-21(5)17(14)15-9-12(3)10-16(24)18(15)22(6,26)19(25)20(21)27-13(4)23/h9-11,14,17,20,24,26H,7-8H2,1-6H3 1492.0 2 173.0766:C([C])(=O)O[C](C([C]([C])[O])=O)[C][C] 374.20932406 CNP0116085 C22H30O5 173.0766:[C8H11O4+H]+H+ UHFFFAOYSA KGGPBWHTMLVPDY 23.00783425602837 173.0766_578.4 1 5 914 914_CNP0116085 0.0012325054774000512 0.3064286481378312 InChI=1S/C22H30O5/c1-25-20-11-6-16(7-12-20)4-9-18(23)15-19(24)10-5-17-8-13-21(26-2)22(14-17)27-3/h6-8,11-14,18-19,23-24H,4-5,9-10,15H2,1-3H3 448.0 2 123.0818:[c]1[c]c([C])[c][c]c1O[C] 374.2093240599999 CNP0078259 C22H30O5 123.0818:[C8H9O+H]+H+ UHFFFAOYSA CXHGAJKEPFMHME 21.336790513064678 123.0818_565.2 1 5 914 914_CNP0078259 0.0011752398061517103 0.2491171858149248 InChI=1S/C22H30O5/c1-2-3-9-16-20(24)21(25)17-12-7-5-4-6-10-14-19(23)15-11-8-13-18-22(26)27/h3-12,14,17,19-20,23-24H,2,13,15-16,18H2,1H3,(H,26,27) 696.0 2 123.0818:[C](=[C])[C]=[C][C]([C][C]=[C])[O] 374.20932406 CNP0081731 C22H30O5 123.0818:[C8H10O]+H+ UHFFFAOYSA CTWAHHIYDLSAPS 17.346162766564873 123.0818_565.2 1 5 914 914_CNP0081731 0.0011601858273825555 0.2491171858149248 InChI=1S/C22H30O5/c1-21(11-8-15-10-13-27-14-15)17(20(24)26-4)9-12-22(2)16(19(23)25-3)6-5-7-18(21)22/h6,10,13-14,17-18H,5,7-9,11-12H2,1-4H3 696.0 2 123.0818:[C]([C]c1[c][c]o[c]1)[C][C] 374.20932406 CNP0127583 C22H30O5 123.0818:[C8H10O]+H+ UHFFFAOYSA UKLZKUFVLXPLCP 17.346162766564873 123.0818_565.2 1 5 914 914_CNP0127583 0.0011732065309048778 0.2491171858149248 InChI=1S/C22H30O5/c1-15(23)27-14-17-8-11-22(3)18(20(24)25)5-4-6-19(22)21(17,2)10-7-16-9-12-26-13-16/h5,9,12-13,17,19H,4,6-8,10-11,14H2,1-3H3,(H,24,25) 696.0 2 123.0818:[C]([C]c1[c][c]o[c]1)[C][C] 374.20932406 CNP0139737 C22H30O5 123.0818:[C8H10O]+H+ UHFFFAOYSA CSQRHRPGMJMXPY 17.346162766564873 123.0818_565.2 1 5 914 914_CNP0139737 0.0011918999648303232 0.2491171858149248 InChI=1S/C22H30O5/c1-15-7-11-22(14-27-16(2)23)18(20(24)25)5-4-6-19(22)21(15,3)10-8-17-9-12-26-13-17/h5,9,12-13,15,19H,4,6-8,10-11,14H2,1-3H3,(H,24,25) 696.0 2 123.0818:[C]([C]c1[c][c]o[c]1)[C][C] 374.20932406 CNP0158419 C22H30O5 123.0818:[C8H10O]+H+ UHFFFAOYSA AIXFHEQYDFHUMC 17.346162766564873 123.0818_565.2 1 5 914 914_CNP0158419 0.0012074980828617075 0.2491171858149248 InChI=1S/C22H30O5/c1-14-10-18(27-15(2)23)21(4)17(6-5-8-22(21)13-26-22)20(14,3)9-7-16-11-19(24)25-12-16/h5,8,11,14,17-18H,6-7,9-10,12-13H2,1-4H3 696.0 2 123.0818:[C]1[C]=[C]C2([C]O2)[C]([C])[C]1 374.20932406 CNP0169074 C22H30O5 123.0818:[C8H10O]+H+ UHFFFAOYSA NMRUOBBBQHRCQX 17.346162766564873 123.0818_565.2 1 5 914 914_CNP0169074 0.001279328929885884 0.2491171858149248 InChI=1S/C22H30O5/c1-14-18(27-15(2)24)12-22(4)17(13-23)6-5-7-19(22)21(14,3)10-8-16-9-11-26-20(16)25/h6,9,13-14,18-19H,5,7-8,10-12H2,1-4H3 696.0 2 123.0818:[C]=1[C][C][C][C]([C])C1[C]=O 374.2093240599999 CNP0181770 C22H30O5 123.0818:[C8H10O]+H+ UHFFFAOYSA APYTZDKULJFTIN 17.346162766564873 123.0818_565.2 1 5 914 914_CNP0181770 0.0013083902618061605 0.2491171858149248 InChI=1S/C22H30O5/c1-13-8-17(24)10-19-21(4,7-6-16-9-20(25)26-12-16)14(2)18(27-15(3)23)11-22(13,19)5/h8-9,14,18-19H,6-7,10-12H2,1-5H3 696.0 2 123.0818:C1([C])=[C]C([C][C][C]1[C])=O 374.20932406 CNP0203963 C22H30O5 123.0818:[C8H10O]+H+ UHFFFAOYSA MSVYSHCEMUVDJI 17.346162766564873 123.0818_565.2 1 5 914 914_CNP0203963 0.0013074328831853123 0.2491171858149248 InChI=1S/C22H30O5/c1-12(23)26-19-11-22(3)18(8-9-20(22)27-13(2)24)17-6-4-14-10-15(25)5-7-16(14)21(17)19/h10,16-21H,4-9,11H2,1-3H3 696.0 2 123.0818:[C][C]C1=[C]C([C][C][C]1)=O 374.20932406 CNP0207692 C22H30O5 123.0818:[C8H10O]+H+ UHFFFAOYSA FAGOJCSZVVRBFD 17.346162766564873 123.0818_565.2 1 5 914 914_CNP0207692 0.0012763497337566511 0.2491171858149248 InChI=1S/C22H30O5/c1-14-11-18(24)12-19-21(14,3)9-6-17(13-27-15(2)23)22(19,4)8-5-16-7-10-26-20(16)25/h7,11,17,19H,5-6,8-10,12-13H2,1-4H3 696.0 2 123.0818:C1([C])=[C]C([C][C][C]1[C])=O 374.20932406 CNP0247557 C22H30O5 123.0818:[C8H10O]+H+ UHFFFAOYSA FCMMTMZFACYHCP 17.346162766564873 123.0818_565.2 1 5 914 914_CNP0247557 0.0012811580598225299 0.2491171858149248 InChI=1S/C22H30O5/c1-15-7-10-22(3)17(21(15,2)11-8-16-9-12-26-14-16)5-4-6-18(22)27-20(25)13-19(23)24/h6,9,12,14-15,17H,4-5,7-8,10-11,13H2,1-3H3,(H,23,24) 696.0 2 123.0818:[C]([C]c1[c][c]o[c]1)[C][C] 374.20932406 CNP0258793 C22H30O5 123.0818:[C8H10O]+H+ UHFFFAOYSA PPQVAHQHYRDJTI 17.346162766564873 123.0818_565.2 1 5 914 914_CNP0258793 0.0011870641752054708 0.2491171858149248 InChI=1S/C22H30O5/c1-14(7-6-8-17-11-20(25)26-13-17)9-19(27-16(3)23)21-15(2)10-18(24)12-22(21,4)5/h7,10-11,19,21H,6,8-9,12-13H2,1-5H3 696.0 2 123.0818:[C]1=[C]C([C]C([C])([C])[C]1)=O 374.20932406 CNP0277072 C22H30O5 123.0818:[C8H10O]+H+ UHFFFAOYSA CLDKIKGBGWQCOG 17.346162766564873 123.0818_565.2 1 5 914 914_CNP0277072 0.0013170105169500966 0.2491171858149248 InChI=1S/C22H30O5/c1-15-11-19(24)22(14-26-16(2)23)18(5-4-8-21(22)13-27-21)20(15,3)9-6-17-7-10-25-12-17/h7,10,12,15,18H,4-6,8-9,11,13-14H2,1-3H3 696.0 2 123.0818:[C]([C]c1[c][c]o[c]1)[C][C] 374.20932406 CNP0285990 C22H30O5 123.0818:[C8H10O]+H+ UHFFFAOYSA FHWOANGPYCUZLI 17.346162766564873 123.0818_565.2 1 5 914 914_CNP0285990 0.001173706745699713 0.2491171858149248 InChI=1S/C22H30O5/c1-11(20(26)27)14-4-5-15-19-16(10-18(25)22(14,15)3)21(2)7-6-13(23)8-12(21)9-17(19)24/h8,11,14-17,19,24H,4-7,9-10H2,1-3H3,(H,26,27) 696.0 2 123.0818:[C]1[C]C([C]=C([C])[C]1[C])=O 374.20932406 CNP0291367 C22H30O5 123.0818:[C8H10O]+H+ UHFFFAOYSA SCUKZAGRSCWQEL 17.346162766564873 123.0818_565.2 1 5 914 914_CNP0291367 0.0011797738740403707 0.2491171858149248 InChI=1S/C22H30O5/c1-14-5-8-22(4)18(20(24)25)11-17(27-15(2)23)12-19(22)21(14,3)9-6-16-7-10-26-13-16/h7,10-11,13-14,17,19H,5-6,8-9,12H2,1-4H3,(H,24,25) 696.0 2 123.0818:[C]([C]c1[c][c]o[c]1)[C][C] 374.20932406 CNP0326997 C22H30O5 123.0818:[C8H10O]+H+ UHFFFAOYSA YIWQRXOLZOSKOP 17.346162766564873 123.0818_565.2 1 5 914 914_CNP0326997 0.0012022661602082254 0.2491171858149248 InChI=1S/C22H30O5/c1-5-22(27-20(4)25)16-12-11-15-21(18(2)23)14-10-8-6-7-9-13-17-26-19(3)24/h5,21-22H,1,6-10,13-14,17H2,2-4H3 696.0 2 123.0818:[C]([C])[C][C](C#[C])C([C])=O 374.20932406 CNP0346375 C22H30O5 123.0818:[C8H10O]+H+ UHFFFAOYSA KQRDAEXCQKNKCV 17.346162766564873 123.0818_565.2 1 5 914 914_CNP0346375 0.0011614954537276306 0.2471237016947181 InChI=1S/C22H30O5/c1-14(2)6-8-16-12-18(21(25)26)13-17(20(16)24)9-7-15(3)19(23)10-11-22(4,5)27/h6,10-13,15,24,27H,7-9H2,1-5H3,(H,25,26) 708.0 2 123.0818:[C](=[C]C([C][C])=O)[C]([C])[C] 374.20932406 CNP0318380 C22H30O5 123.0818:[C8H11O]+ UHFFFAOYSA LQMRAHHWCLZHQD 17.207355402036608 123.0818_565.2 1 5 914 914_CNP0318380 0.0011271367009031967 0.2338842031468732 InChI=1S/C22H30O5/c1-13-5-7-20(2)11-22(12-27-22)8-6-17(20)21(13,3)10-14-18(24)15(23)9-16(26-4)19(14)25/h9,13,17,24H,5-8,10-12H2,1-4H3 796.0 2 123.0818:[C]1[C][C][C]([C])[C]C12[C]O2 374.20932406 CNP0078261 C22H30O5 123.0818:[C8H12O-H]+ UHFFFAOYSA GADBSBRCTMKTAH 16.285482043491072 123.0818_565.2 1 5 914 914_CNP0078261 0.0011962917778780948 0.2338842031468732 InChI=1S/C22H30O5/c1-2-3-9-16-20(24)21(25)17-12-7-5-4-6-10-14-19(23)15-11-8-13-18-22(26)27/h3-12,14,17,20-21,24-25H,2,13,15-16,18H2,1H3,(H,26,27) 796.0 2 123.0818:[C](=[C][C][C])[C]C([C]=[C])=O 374.20932406 CNP0081732 C22H30O5 123.0818:[C8H9O+H]+H+ UHFFFAOYSA FFBDGMOHDOFVHM 16.285482043491072 123.0818_565.2 1 5 914 914_CNP0081732 0.0011514059745371373 0.2338842031468732 InChI=1S/C22H30O5/c1-4-16-6-5-7-18(12-17-9-11-20(25)22(13-17)26-3)21(27-15(2)23)14-19(24)10-8-16/h9,11,13,16,18-19,21,24-25H,4,7-8,10,12,14H2,1-3H3 796.0 2 123.0818:[C]([C])[C](C#[C])[C][C][C][O] 374.20932406 CNP0089056 C22H30O5 123.0818:[C8H12O-H]+ UHFFFAOYSA SUKNUXFMQIGWTH 16.285482043491072 123.0818_565.2 1 5 914 914_CNP0089056 0.0011360644661958567 0.2338842031468732 InChI=1S/C22H30O5/c1-13(2)6-9-18(23)14(3)7-8-15-10-17(21(25)26)11-16-12-19(24)22(4,5)27-20(15)16/h6,10-11,14,19,24H,7-9,12H2,1-5H3,(H,25,26) 796.0 2 123.0818:[C]([C]=[C][C])C([C]([C])[C])=O 374.20932406 CNP0126948 C22H30O5 123.0818:[C8H12O-H]+ UHFFFAOYSA BYFMMVPQPDLEJP 16.285482043491072 123.0818_565.2 1 5 914 914_CNP0126948 0.0011146121861955116 0.2338842031468732 InChI=1S/C22H30O5/c1-13-7-6-8-14(2)11-18-17(15(3)21(24)26-18)12-20(25-16(4)23)22(5)19(27-22)10-9-13/h7,11,17-20H,3,6,8-10,12H2,1-2,4-5H3 796.0 2 123.0818:[C]([C]C([C])=[C])[C]1[C]([C])O1 374.20932406 CNP0146076 C22H30O5 123.0818:[C8H12O-H]+ UHFFFAOYSA VAIRPKPEPRJXML 16.285482043491072 123.0818_565.2 1 5 914 914_CNP0146076 0.0013274157459835733 0.2338842031468732 InChI=1S/C22H30O5/c1-5-25-21(24)16-7-6-12-22(4)19(27-22)11-8-14(2)13-18-17(10-9-16)15(3)20(23)26-18/h7,13,18-19H,5-6,8-12H2,1-4H3 796.0 2 123.0818:[C]([C]C([C])=[C])[C]1[C]([C])O1 374.20932406 CNP0151850 C22H30O5 123.0818:[C8H12O-H]+ UHFFFAOYSA KNLFAXAQSAHCCF 16.285482043491072 123.0818_565.2 1 5 914 914_CNP0151850 0.0013293766411021275 0.2338842031468732 InChI=1S/C22H30O5/c1-16(5-4-6-17-9-12-25-15-17)13-18(23)14-21(2)10-7-19(26-21)22(3)11-8-20(24)27-22/h5,9,12,15,19H,4,6-8,10-11,13-14H2,1-3H3 796.0 2 123.0818:[C]([C][C])=C([C])[C]C([C])=O 374.20932406 CNP0156092 C22H30O5 123.0818:[C8H12O-H]+ UHFFFAOYSA HSIIPIZSJWLXTE 16.285482043491072 123.0818_565.2 1 5 914 914_CNP0156092 0.0011911021380126986 0.2338842031468732 InChI=1S/C22H30O5/c1-13-6-7-20-16(4)22(25)27-21(20)12-15(3)11-19(26-17(5)23)10-14(2)9-18(24)8-13/h8,10,12,18-21,24H,4,6-7,9,11H2,1-3,5H3 796.0 2 123.0818:[C]([C])=[C][C]([C]C([C])=[C])[O] 374.20932406 CNP0168244 C22H30O5 123.0818:[C8H12O-H]+ UHFFFAOYSA VZFHEYSZOLTWDN 16.285482043491072 123.0818_565.2 1 5 914 914_CNP0168244 0.001295413898917632 0.2338842031468732 InChI=1S/C22H30O5/c1-12-20(14(3)24)18(25)11-17-16-6-5-15(13(2)23)21(16,4)9-10-22(12,17)8-7-19(26)27/h11,14-16,24H,5-10H2,1-4H3,(H,26,27) 796.0 2 123.0818:[C]1[C][C](C([C])=O)[C]([C])[C]1 374.2093240599999 CNP0177116 C22H30O5 123.0818:[C8H12O-H]+ UHFFFAOYSA MHBCQMRLJQUUKQ 16.285482043491072 123.0818_565.2 1 5 914 914_CNP0177116 0.001175968320010641 0.2338842031468732 InChI=1S/C22H30O5/c1-13-6-9-20-22(5,27-20)11-10-18(25-16(4)23)14(2)7-8-17-15(3)21(24)26-19(17)12-13/h12,18-20H,2,6-11H2,1,3-5H3 796.0 2 123.0818:[C]([C]C([C])=[C])[C]1[C]([C])O1 374.20932406 CNP0187625 C22H30O5 123.0818:[C8H12O-H]+ UHFFFAOYSA WYVJRVRCEBBUQW 16.285482043491072 123.0818_565.2 1 5 914 914_CNP0187625 0.0013144899644156043 0.2338842031468732 InChI=1S/C22H30O5/c1-15(7-6-8-17(3)23)11-20(25)14-22(4,26)10-9-18-13-19(24)12-16(2)21(18)27-5/h9-13,24,26H,6-8,14H2,1-5H3 796.0 2 123.0818:[C]([C][C])C([C])=[C]C([C])=O 374.20932406 CNP0204790 C22H30O5 123.0818:[C8H12O-H]+ UHFFFAOYSA DMSQHIJLAFYSCV 16.285482043491072 123.0818_565.2 1 5 914 914_CNP0204790 0.0011443938631888904 0.2338842031468732 InChI=1S/C22H30O5/c1-13-7-6-8-14(2)11-20-19(15(3)22(25)27-20)12-21(26-17(5)24)18(10-9-13)16(4)23/h7,11,18-21H,3,6,8-10,12H2,1-2,4-5H3 796.0 2 123.0818:[C]([C]C([C])=[C])[C]C([C])=O 374.20932406 CNP0232500 C22H30O5 123.0818:[C8H12O-H]+ UHFFFAOYSA POKKLMMGTSYIOG 16.285482043491072 123.0818_565.2 1 5 914 914_CNP0232500 0.0013141628976885357 0.2338842031468732 InChI=1S/C22H30O5/c1-13-6-10-18(25-16(4)23)14(2)8-9-17-15(3)21(24)26-19(17)12-22(5)20(27-22)11-7-13/h6,8,17-20H,3,7,9-12H2,1-2,4-5H3 796.0 2 123.0818:[C]([C]C([C])=[C])[C]1[C]([C])O1 374.20932406 CNP0234517 C22H30O5 123.0818:[C8H12O-H]+ UHFFFAOYSA RMBPSPOHCQUDAH 16.285482043491072 123.0818_565.2 1 5 914 914_CNP0234517 0.0013100085351627937 0.2338842031468732 InChI=1S/C22H30O5/c1-14(2)5-10-20(24)16(4)7-9-18-12-19(22(26)27)11-17(21(18)25)8-6-15(3)13-23/h5-7,11-12,20,23-25H,8-10,13H2,1-4H3,(H,26,27) 796.0 2 123.0818:[C]([C]=[C][C])[C](C([C])=[C])[O] 374.20932406 CNP0248948 C22H30O5 123.0818:[C8H12O-H]+ UHFFFAOYSA DQNFLBXNPGBCOU 16.285482043491072 123.0818_565.2 1 5 914 914_CNP0248948 0.00111183834858546 0.2338842031468732 InChI=1S/C22H30O5/c1-13-7-6-8-14(2)11-19(26-17(5)23)21-16(4)22(25)27-20(21)12-15(3)10-18(24)9-13/h8-9,12,18-21,24H,4,6-7,10-11H2,1-3,5H3 796.0 2 123.0818:[C]([C])=[C][C]([C]C([C])=[C])[O] 374.20932406 CNP0292197 C22H30O5 123.0818:[C8H12O-H]+ UHFFFAOYSA ISGQPXKSBWMSAH 16.285482043491072 123.0818_565.2 1 5 914 914_CNP0292197 0.0013031453335400308 0.2338842031468732 InChI=1S/C22H30O5/c1-13-8-6-9-14(2)12-17(25-16(4)23)18-15(3)21(24)26-19(18)20-22(5,27-20)11-7-10-13/h9-10,17-20H,3,6-8,11-12H2,1-2,4-5H3 796.0 2 123.0818:[C]([C][C]C1([C])[C]O1)=[C][C] 374.20932406 CNP0294029 C22H30O5 123.0818:[C8H12O-H]+ UHFFFAOYSA PTHKHRXTRBUUGO 16.285482043491072 123.0818_565.2 1 5 914 914_CNP0294029 0.001301060181542276 0.2338842031468732 InChI=1S/C22H30O5/c1-14-17(26-15(2)24)11-20(3)18(5-6-19-21(20,4)27-19)22(14,13-23)9-7-16-8-10-25-12-16/h8,10,12-14,17-19H,5-7,9,11H2,1-4H3 796.0 2 123.0818:[C]1[C][C][C]([C])C2([C])[C]1O2 374.20932406 CNP0295367 C22H30O5 123.0818:[C8H12O-H]+ UHFFFAOYSA YLZPJQVMLYKGIB 16.285482043491072 123.0818_565.2 1 5 914 914_CNP0295367 0.0011557638858772528 0.2338842031468732 InChI=1S/C22H30O5/c1-16(6-4-8-17-11-15-25-20(17)24)7-5-12-21(2)13-9-18(26-21)22(3)14-10-19(23)27-22/h5-6,11-12,18H,4,7-10,13-15H2,1-3H3 796.0 2 123.0818:[C][C]=[C]C1([C])[C][C][C]O1 374.20932406 CNP0301418 C22H30O5 123.0818:[C8H12O-H]+ UHFFFAOYSA UWXJDRWZPZOIOX 16.285482043491072 123.0818_565.2 1 5 914 914_CNP0301418 0.0013237024915852059 0.2338842031468732 InChI=1S/C22H30O5/c1-13-8-9-20-22(5,27-20)10-6-7-14(2)18(25-16(4)23)12-17-15(3)21(24)26-19(17)11-13/h7,11,18-20H,6,8-10,12H2,1-5H3 796.0 2 123.0818:[C]([C][C]C1([C])[C]O1)=[C][C] 374.20932406 CNP0302675 C22H30O5 123.0818:[C8H12O-H]+ UHFFFAOYSA WLRWBOFVTBFHGP 16.285482043491072 123.0818_565.2 1 5 914 914_CNP0302675 0.0013006634633158404 0.2338842031468732 InChI=1S/C22H30O5/c1-13(2)18-17(24)12-14(3)6-5-11-22(4)20(27-22)19(18)26-21(25)15-7-9-16(23)10-8-15/h6-10,13,17-20,23-24H,5,11-12H2,1-4H3 796.0 2 123.0818:[C]([C][C]C1([C])[C]O1)=[C][C] 374.20932406 CNP0319712 C22H30O5 123.0818:[C8H12O-H]+ UHFFFAOYSA NGYZWSYKACZQMP 16.285482043491072 123.0818_565.2 1 5 914 914_CNP0319712 0.0011986106358381284 0.2338842031468732 InChI=1S/C22H30O5/c1-14(2)5-10-20(24)16(4)7-9-18-12-19(22(26)27)11-17(21(18)25)8-6-15(3)13-23/h5-6,11-12,16,23,25H,7-10,13H2,1-4H3,(H,26,27) 796.0 2 123.0818:[C]([C]=[C][C])C([C]([C])[C])=O 374.20932406 CNP0320120 C22H30O5 123.0818:[C8H12O-H]+ UHFFFAOYSA PDDNBYGTBLAWHE 16.285482043491072 123.0818_565.2 1 5 914 914_CNP0320120 0.0011152457036048813 0.2338842031468732 InChI=1S/C22H30O5/c1-13-8-6-10-14(2)19(25-16(4)23)20-17(15(3)21(24)26-20)12-18-22(5,27-18)11-7-9-13/h9-10,17-20H,3,6-8,11-12H2,1-2,4-5H3 796.0 2 123.0818:[C]([C][C]C1([C])[C]O1)=[C][C] 374.20932406 CNP0354039 C22H30O5 123.0818:[C8H12O-H]+ UHFFFAOYSA YMKLZOPPOGQOLH 16.285482043491072 123.0818_565.2 1 5 914 914_CNP0354039 0.0013196749542813975 0.2338842031468732 InChI=1S/C22H30O5/c1-13(2)18-17(26-21(25)15-7-9-16(23)10-8-15)12-14(3)6-5-11-22(4)20(27-22)19(18)24/h6-10,13,17-20,23-24H,5,11-12H2,1-4H3 796.0 2 123.0818:[C]([C][C]C1([C])[C]O1)=[C][C] 374.20932406 CNP0365539 C22H30O5 123.0818:[C8H12O-H]+ UHFFFAOYSA TUSFMTSATFETGD 16.285482043491072 123.0818_565.2 1 5 914 914_CNP0365539 0.001204826531268664 0.2338842031468732 InChI=1S/C22H30O5/c1-12(2)18-17(27-21(25)14-5-7-15(23)8-6-14)11-13(3)16-9-10-22(4,26)19(16)20(18)24/h5-8,12,17-20,23-24,26H,9-11H2,1-4H3 796.0 2 123.0818:[C]1[C]C(=[C][C])[C]C1([C])[O] 374.20932406 CNP0392039 C22H30O5 123.0818:[C8H12O-H]+ UHFFFAOYSA ZDOSZWDCFGTWLV 16.285482043491072 123.0818_565.2 1 5 914 914_CNP0392039 0.0011733714922868923 0.2338842031468732 InChI=1S/C22H30O5/c1-13-6-7-20-16(4)22(25)27-21(20)12-15(3)9-18(24)8-14(2)11-19(10-13)26-17(5)23/h8,10,12,18-21,24H,4,6-7,9,11H2,1-3,5H3 796.0 2 123.0818:[C]([C])=[C][C]([C]C([C])=[C])[O] 374.20932406 CNP0406430 C22H30O5 123.0818:[C8H12O-H]+ UHFFFAOYSA ZABQXTXMKPWJCW 16.285482043491072 123.0818_565.2 1 5 914 914_CNP0406430 0.001295413898917632 0.2338842031468732 InChI=1S/C22H30O5/c1-13-6-7-20-22(5,27-20)9-8-18-15(3)21(24)26-19(18)12-14(2)11-17(10-13)25-16(4)23/h10,12,17,19-20H,6-9,11H2,1-5H3 796.0 2 123.0818:[C]([C]C([C])=[C])[C]1[C]([C])O1 374.20932406 CNP0429932 C22H30O5 123.0818:[C8H12O-H]+ UHFFFAOYSA IKQAYJYUERLYHC 16.285482043491072 123.0818_565.2 1 5 914 914_CNP0429932 0.0013286682377398908 0.2322451708007556 InChI=1S/C22H30O5/c1-3-4-7-10-19(27-17(2)23)15-13-18-14-16-21(24)20(18)11-8-5-6-9-12-22(25)26/h4-5,7-8,13-16,18-20H,3,6,9-12H2,1-2H3,(H,25,26) 808.0 2 123.0818:[C]([C])[C]=[C][C][C]([C]=[C])[O] 374.20932406 CNP0131434 C22H30O5 123.0818:[C8H12O-H]+ UHFFFAOYSA HMYYVQFIFIZSLH 16.1713553453975 123.0818_565.2 1 5 914 914_CNP0131434 0.0012061373502374993 0.2322451708007556 InChI=1S/C22H30O5/c1-9-14(4)22(24)27-18(11-10-13(2)3)15(5)17-12-19(25-7)16(6)21(26-8)20(17)23/h9-10,12,18,23H,5,11H2,1-4,6-8H3 808.0 2 123.0818:[C]([C]=C([C])[C])[C]([C]=[C])[O] 374.20932406 CNP0152319 C22H30O5 123.0818:[C8H12O-H]+ UHFFFAOYSA WSFSOZDLQDYURS 16.1713553453975 123.0818_565.2 1 5 914 914_CNP0152319 0.001134075750186717 0.2322451708007556 InChI=1S/C22H30O5/c1-14-8-9-19-17(7-6-10-22(4,5)25)13-26-21(24)20(19)15(2)12-18(11-14)27-16(3)23/h6-7,10-11,18-20,25H,2,8-9,12-13H2,1,3-5H3 808.0 2 123.0818:[C]([C]=[C]C([C])([C])[O])=[C][C] 374.20932406 CNP0189399 C22H30O5 123.0818:[C8H12O-H]+ UHFFFAOYSA ZUQJUGRXEIEPKA 16.1713553453975 123.0818_565.2 1 5 914 914_CNP0189399 0.001331103242975141 0.2322451708007556 InChI=1S/C22H30O5/c1-27-20-17-19(23)16-18(22(20)26)14-12-10-8-6-4-2-3-5-7-9-11-13-15-21(24)25/h9,11,13,15-17H,2-8,10,12,14H2,1H3,(H,24,25) 808.0 2 123.0818:[C]([C])[C][C]=[C][C]=[C][C]=O 374.2093240599999 CNP0312729 C22H30O5 123.0818:[C8H9O+H]+H+ UHFFFAOYSA OMLGUFKQCLWKBM 16.1713553453975 123.0818_565.2 1 5 914 914_CNP0312729 0.0012040515555239346 0.2322451708007556 InChI=1S/C22H30O5/c1-3-4-7-10-17-13-14-19-18(20(24)15-21(19)26-16(2)23)11-8-5-6-9-12-22(25)27-17/h4-5,7-8,13-14,17-19,21H,3,6,9-12,15H2,1-2H3 808.0 2 123.0818:[C]([C])[C]=[C][C][C]([C]=[C])[O] 374.20932406 CNP0328883 C22H30O5 123.0818:[C8H12O-H]+ UHFFFAOYSA FMPPDLWWZZRSMA 16.1713553453975 123.0818_565.2 1 5 914 914_CNP0328883 0.0012982767486142523 0.2212306356953524 InChI=1S/C22H30O5/c1-3-4-5-6-15(2)20(23)8-7-18-19-12-16(9-10-27-14-22(25)26)11-17(19)13-21(18)24/h9,15,17-21,23-24H,3,6,10-14H2,1-2H3,(H,25,26) 896.0 2 123.0818:C(#[C])[C][C]([C])[C](C#[C])[O] 374.20932406 CNP0074915 C22H30O5 123.0818:[C8H8O+2H]+H+ UHFFFAOYSA ARUGKOZUKWAXDS 15.404407380280752 123.0818_565.2 1 5 914 914_CNP0074915 0.0011472449011122945 0.2212306356953524 InChI=1S/C22H30O5/c1-17(2)8-5-10-19(21(23)25-3)12-7-13-20(22(24)26-4)11-6-9-18-14-15-27-16-18/h8,11-12,14-16H,5-7,9-10,13H2,1-4H3 896.0 2 123.0818:[C]([C][C]=[C])c1[c][c]o[c]1 374.20932406 CNP0079172 C22H30O5 123.0818:[C8H8O+2H]+H+ UHFFFAOYSA RHYBSUZKHZEFTF 15.404407380280752 123.0818_565.2 1 5 914 914_CNP0079172 0.0011288753874905163 0.2198516265235112 InChI=1S/C22H30O5/c1-14(2)7-8-15-11-17(20(23)24)12-16-13-18(27-19(15)16)22(5,26)10-6-9-21(3,4)25/h6-7,9,11-12,18,25-26H,8,10,13H2,1-5H3,(H,23,24) 908.0 2 123.0818:[C](=[C][C][C]([C])[O])[C]([C])[C] 374.20932406 CNP0087330 C22H30O5 123.0818:[C8H13O-2H]+ UHFFFAOYSA BTKLEVQOFPWVET 15.30838623475804 123.0818_565.2 1 5 914 914_CNP0087330 0.0011042580671202945 0.2141719309644613 InChI=1S/C22H30O5/c1-13(2)21-19(26-16(5)23)10-15(4)8-6-7-14(3)9-18(24)11-17-12-20(21)27-22(17)25/h8-9,12-13,19-21H,6-7,10-11H2,1-5H3 960.0 2 123.0818:[C]([C][C])C([C])=[C]C([C])=O 374.20932406 CNP0236595 C22H30O5 123.0818:[C8H11O]+ UHFFFAOYSA UBTXWAMYUZTPAF 14.912905997979 123.0818_565.2 1 5 914 914_CNP0236595 0.001280567271760339 0.2141719309644613 InChI=1S/C22H30O5/c1-13(2)21-19(26-16(5)23)10-15(4)8-6-7-14(3)9-18(24)11-17-12-20(21)27-22(17)25/h7-8,12-13,19-21H,6,9-11H2,1-5H3 960.0 2 123.0818:[C]([C][C])=C([C])[C]C([C])=O 374.20932406 CNP0256942 C22H30O5 123.0818:[C8H11O]+ UHFFFAOYSA WYZRLZZDCWHGLN 14.912905997979 123.0818_565.2 1 5 914 914_CNP0256942 0.00131006789045735 0.2141719309644613 InChI=1S/C22H30O5/c1-7-8-9-10-15-14(3)18(12-17(15)23)27-21(25)19-16(22(19,4)5)11-13(2)20(24)26-6/h8-9,11,16,18-19H,7,10,12H2,1-6H3 960.0 2 123.0818:[C]([C])[C]=[C][C][C]C([C])=O 374.20932406 CNP0392167 C22H30O5 123.0818:[C8H11O]+ UHFFFAOYSA WKNSDDMJXANVMK 14.912905997979 123.0818_565.2 1 5 914 914_CNP0392167 0.0012880483551346393 0.2058926282270016 InChI=1S/C22H30O5/c1-15-5-8-19-21(3,14-27-16(2)24)10-4-11-22(19,13-23)18(15)7-6-17-9-12-26-20(17)25/h9,13,18-19H,1,4-8,10-12,14H2,2-3H3 1044.0 2 123.0818:[C]1[C][C][C]([C]=O)[C][C]1[C] 374.2093240599999 CNP0109410 C22H30O5 123.0818:[C8H11O]+ UHFFFAOYSA WYONPMFSPVLPSA 14.336413724241062 123.0818_565.2 1 5 914 914_CNP0109410 0.0012258203090912596 0.2058926282270016 InChI=1S/C22H30O5/c1-6-7-8-9-10-14(2)18(23)13-17-19(21(24)26-5)16-11-12-27-15(3)20(16)22(17,4)25/h11-14,25H,6-10H2,1-5H3 1044.0 2 123.0818:[C]([C])[C][C]([C])C([C]=[C])=O 374.20932406 CNP0120452 C22H30O5 123.0818:[C8H11O]+ UHFFFAOYSA DYUPDLYFDGWNBP 14.336413724241062 123.0818_565.2 1 5 914 914_CNP0120452 0.0011798286174133918 0.2058926282270016 InChI=1S/C22H30O5/c1-14-7-5-8-15(2)11-19-18(16(3)21(24)26-19)12-20-22(27-20,10-6-9-14)13-25-17(4)23/h8-9,18-20H,3,5-7,10-13H2,1-2,4H3 1044.0 2 123.0818:[C]([C][C][C]1[C]O1)=C([C])[C] 374.2093240599999 CNP0130145 C22H30O5 123.0818:[C8H11O]+ UHFFFAOYSA FZPXORVKUGLVCP 14.336413724241062 123.0818_565.2 1 5 914 914_CNP0130145 0.001286888984988902 0.2058926282270016 InChI=1S/C22H30O5/c1-13-14(2)22(16-8-10-18(24-4)20(12-16)26-6)27-21(13)15-7-9-17(23-3)19(11-15)25-5/h7-14,17,19,21-22H,1-6H3 1044.0 2 123.0818:[C]1([C])[C]([C])[C]O[C]1[C]=[C] 374.20932406 CNP0142836 C22H30O5 123.0818:[C8H11O]+ UHFFFAOYSA KPICBHIDTSYCGW 14.336413724241062 123.0818_565.2 1 5 914 914_CNP0142836 0.0011308146642706389 0.2058926282270016 InChI=1S/C22H30O5/c1-12-17-15(26-19(12)24)9-22(11-25-13(2)23)8-7-20(3)10-16-21(4,27-16)6-5-14(20)18(17)22/h14-18H,1,5-11H2,2-4H3 1044.0 2 123.0818:[C]1[C][C][C][C][C]2C1([C])O2 374.20932406 CNP0149939 C22H30O5 123.0818:[C8H11O]+ UHFFFAOYSA WKVPMQSADOXPAO 14.336413724241062 123.0818_565.2 1 5 914 914_CNP0149939 0.001199400835017531 0.2058926282270016 InChI=1S/C22H30O5/c1-14-7-5-9-15(2)20(24)21-19(16(3)22(25)27-21)12-11-18(10-6-8-14)13-26-17(4)23/h8-9,11,19-21,24H,3,5-7,10,12-13H2,1-2,4H3 1044.0 2 123.0818:[C]([C][C]=C([C])[C][O])[C]=[C] 374.2093240599999 CNP0186594 C22H30O5 123.0818:[C8H11O]+ UHFFFAOYSA YTTIJMUWWAOHLU 14.336413724241062 123.0818_565.2 1 5 914 914_CNP0186594 0.0012999107262733642 0.2058926282270016 InChI=1S/C22H30O5/c1-6-11-22(14-17(25-3)8-10-21(22)24)15(2)18(23)12-16-7-9-19(26-4)20(13-16)27-5/h6-10,13,15,17-18,23H,1,11-12,14H2,2-5H3 1044.0 2 123.0818:[C](=[C])[C]C([C])([C][C])[C]=O 374.2093240599999 CNP0192062 C22H30O5 123.0818:[C8H11O]+ UHFFFAOYSA CHICGHALZFQFLW 14.336413724241062 123.0818_565.2 1 5 914 914_CNP0192062 0.0011367244201285868 0.2058926282270016 InChI=1S/C22H30O5/c1-12(2)18-20(27-13(3)24)19(26)16-10-15-14(11-23)17(25)6-7-21(15,4)8-9-22(16,18)5/h10-12,17-18,20,25H,6-9H2,1-5H3 1044.0 2 123.0818:[C]1[C][C]([C]=[C]C1([C])[C])[O] 374.20932406 CNP0193842 C22H30O5 123.0818:[C8H11O]+ UHFFFAOYSA KCPNSIPCHJTGHJ 14.336413724241062 123.0818_565.2 1 5 914 914_CNP0193842 0.001326153720096373 0.2058926282270016 InChI=1S/C22H30O5/c1-12(23)25-10-13-9-15(24)19-14(18(13)16-11-26-16)5-6-17-21(19,4)7-8-22(17)20(2,3)27-22/h9,14,16-19H,5-8,10-11H2,1-4H3 1044.0 2 123.0818:[C]1[C][C]([C])[C]C12[C]([C])O2 374.20932406 CNP0200109 C22H30O5 123.0818:[C8H11O]+ UHFFFAOYSA MAMIGDKNVVDJKE 14.336413724241062 123.0818_565.2 1 5 914 914_CNP0200109 0.0012689128053454775 0.2058926282270016 InChI=1S/C22H30O5/c1-12-14-9-15(24)18-20(3)7-6-17(25)21(4,11-27-13(2)23)16(20)5-8-22(18,10-14)19(12)26/h14-16,18,24H,1,5-11H2,2-4H3 1044.0 2 123.0818:[C]1[C]C([C]([C])[C][C]1[C])=O 374.20932406 CNP0216862 C22H30O5 123.0818:[C8H11O]+ UHFFFAOYSA HUQHJDCFQIVPAM 14.336413724241062 123.0818_565.2 1 5 914 914_CNP0216862 0.0011686751405390946 0.2058926282270016 InChI=1S/C22H30O5/c1-12(2)15-9-17-16(10-19-22(17,4)27-19)21(3,25)11-18(15)26-20(24)13-5-7-14(23)8-6-13/h5-8,12,15-19,23,25H,9-11H2,1-4H3 1044.0 2 123.0818:[C][C][C]1[C][C][C]2C1([C])O2 374.20932406 CNP0225095 C22H30O5 123.0818:[C8H11O]+ UHFFFAOYSA LFGRJALZHUSPNM 14.336413724241062 123.0818_565.2 1 5 914 914_CNP0225095 0.0011357237678714669 0.2058926282270016 InChI=1S/C22H30O5/c1-11-13-6-7-14-21(5)9-8-16(24)20(3,4)15(21)10-17(25)22(14,18(11)26)19(13)27-12(2)23/h13-15,17,19,25H,1,6-10H2,2-5H3 1044.0 2 123.0818:[C]1[C]C([C]([C])[C][C]1[C])=O 374.20932406 CNP0239522 C22H30O5 123.0818:[C8H11O]+ UHFFFAOYSA LSUXOKVMORWDLT 14.336413724241062 123.0818_565.2 1 5 914 914_CNP0239522 0.001196419878619864 0.2058926282270016 InChI=1S/C22H30O5/c1-12(2)18-15-10-22(4)19(27-22)16(15)9-21(3,25)11-17(18)26-20(24)13-5-7-14(23)8-6-13/h5-8,12,15-19,23,25H,9-11H2,1-4H3 1044.0 2 123.0818:[C]1([C]C2([C])[C]([C]1[C])O2)[C] 374.20932406 CNP0245441 C22H30O5 123.0818:[C8H11O]+ UHFFFAOYSA OAAGMUNVGZQOOT 14.336413724241062 123.0818_565.2 1 5 914 914_CNP0245441 0.0011359058478395108 0.2058926282270016 InChI=1S/C22H30O5/c1-6-7-8-9-10-14(2)19(23)12-17-20(21(24)26-5)16-11-15(3)27-13-18(16)22(17,4)25/h11-14,25H,6-10H2,1-5H3 1044.0 2 123.0818:[C]([C])[C][C]([C])C([C]=[C])=O 374.20932406 CNP0253314 C22H30O5 123.0818:[C8H11O]+ UHFFFAOYSA AZRKTTNHSKOLMR 14.336413724241062 123.0818_565.2 1 5 914 914_CNP0253314 0.001178949217773963 0.2058926282270016 InChI=1S/C22H30O5/c1-12-9-16-15(20(16,4)5)7-8-21(6,26)11-17-18(24)13(2)10-22(17,19(12)25)27-14(3)23/h10-12,15-16,26H,7-9H2,1-6H3 1044.0 2 123.0818:[C]([C][C]1[C]C1([C])[C])[C]=O 374.20932406 CNP0255735 C22H30O5 123.0818:[C8H11O]+ UHFFFAOYSA NOEXGDRUUFCERP 14.336413724241062 123.0818_565.2 1 5 914 914_CNP0255735 0.0012620944181595153 0.2058926282270016 InChI=1S/C22H30O5/c1-14(2)22(26)12-10-20(3)9-11-21(4,25)13-17(18(20)22)27-19(24)15-5-7-16(23)8-6-15/h5-9,11,14,17-18,23,25-26H,10,12-13H2,1-4H3 1044.0 2 123.0818:[C]=[C]C1([C])[C][C][C]([C]1)[O] 374.20932406 CNP0280165 C22H30O5 123.0818:[C8H11O]+ UHFFFAOYSA MQNDIFGHQSDIOB 14.336413724241062 123.0818_565.2 1 5 914 914_CNP0280165 0.001139581517536141 0.2058926282270016 InChI=1S/C22H30O5/c1-12-5-6-15-20(2,3)16(24)7-8-21(15,4)14(12)10-22-17(25)9-13(11-23)18(26)19(22)27-22/h9,14-15,18-19,23,26H,1,5-8,10-11H2,2-4H3 1044.0 2 123.0818:[C]1[C]C([C]([C])[C][C]1[C])=O 374.20932406 CNP0319976 C22H30O5 123.0818:[C8H11O]+ UHFFFAOYSA ZJZYSAJQOPJREK 14.336413724241062 123.0818_565.2 1 5 914 914_CNP0319976 0.0012698162397400956 0.2058926282270016 InChI=1S/C22H30O5/c1-12-9-16-15(20(16,4)5)7-8-21(6,27-14(3)23)11-17-18(24)13(2)10-22(17,26)19(12)25/h10-12,15-16,26H,7-9H2,1-6H3 1044.0 2 123.0818:[C]([C][C]1[C]C1([C])[C])[C]=O 374.20932406 CNP0339719 C22H30O5 123.0818:[C8H11O]+ UHFFFAOYSA XSYOQHXPCXHECP 14.336413724241062 123.0818_565.2 1 5 914 914_CNP0339719 0.0012511447398481906 0.2058926282270016 InChI=1S/C22H30O5/c1-11-13-6-7-14-21(5)9-8-16(24)20(3,4)15(21)10-17(27-12(2)23)22(14,18(11)25)19(13)26/h13-15,17,19,26H,1,6-10H2,2-5H3 1044.0 2 123.0818:[C]1[C]C([C]([C])[C][C]1[C])=O 374.20932406 CNP0365605 C22H30O5 123.0818:[C8H11O]+ UHFFFAOYSA FFGVENBOZJZUNS 14.336413724241062 123.0818_565.2 1 5 914 914_CNP0365605 0.001187668686960391 0.2058926282270016 InChI=1S/C22H30O5/c1-11-14-6-7-15-21(5)10-13(24)9-20(3,4)16(21)8-17(25)22(15,18(11)26)19(14)27-12(2)23/h14-17,19,25H,1,6-10H2,2-5H3 1044.0 2 123.0818:C1([C][C]([C])[C][C]([C])[C]1)=O 374.20932406 CNP0416172 C22H30O5 123.0818:[C8H11O]+ UHFFFAOYSA KYZCGXAXPIPYTE 14.336413724241062 123.0818_565.2 1 5 914 914_CNP0416172 0.0011963134839102067 0.2047896436292014 InChI=1S/C22H30O5/c1-13-7-6-8-14(2)12-20-21(16(4)22(25)27-20)19(24)11-15(3)10-18(9-13)26-17(5)23/h7,10,12,18-21,24H,4,6,8-9,11H2,1-3,5H3 1056.0 2 123.0818:C([C])(=[C])[C][C]([C]=[C][C])[O] 374.20932406 CNP0130082 C22H30O5 123.0818:[C8H11O]+ UHFFFAOYSA JKQFUJQGYGIBAN 14.259612317305333 123.0818_565.2 1 5 914 914_CNP0130082 0.001282339680619341 0.2047896436292014 InChI=1S/C22H30O5/c1-13(2)8-17(24)11-20-19-7-6-14(3)9-18(27-16(5)23)10-15(4)21(19)12-26-22(20)25/h8-9,11,17-19,21,24H,4,6-7,10,12H2,1-3,5H3 1056.0 2 123.0818:C([C])([C])=[C][C]([C][C]=[C])[O] 374.20932406 CNP0134131 C22H30O5 123.0818:[C8H11O]+ UHFFFAOYSA ZGAHUHRHYLVQEU 14.259612317305333 123.0818_565.2 1 5 914 914_CNP0134131 0.0013216594993257487 0.2047896436292014 InChI=1S/C22H30O5/c1-13-7-6-8-14(2)18(25-16(4)23)9-10-22(5)20(27-22)12-17-15(3)21(24)26-19(17)11-13/h7,17-20H,2-3,6,8-12H2,1,4-5H3 1056.0 2 123.0818:[C]([C][C]C(=[C])[C][O])=[C][C] 374.20932406 CNP0152266 C22H30O5 123.0818:[C8H11O]+ UHFFFAOYSA GZLQBGSKQMKJPQ 14.259612317305333 123.0818_565.2 1 5 914 914_CNP0152266 0.0012694432838056746 0.2047896436292014 InChI=1S/C22H30O5/c1-13-7-6-10-21(5)17(14(2)8-9-19(21)26-16(4)23)11-18-15(3)20(24)27-22(18,25)12-13/h8,12,17,19,25H,6-7,9-11H2,1-5H3 1056.0 2 123.0818:[C]1[C]=C([C])[C][C]([C])[C]1[O] 374.20932406 CNP0207119 C22H30O5 123.0818:[C8H11O]+ UHFFFAOYSA XQNCZSAVXBHWSC 14.259612317305333 123.0818_565.2 1 5 914 914_CNP0207119 0.0012967514614839757 0.2047896436292014 InChI=1S/C22H30O5/c1-12(2)8-20(25)27-19-10-17(13(3)4)11-22(19)14(5)9-18(24)21(15(22)6)26-16(7)23/h8-9,15,17,19,21H,3,10-11H2,1-2,4-7H3 1056.0 2 123.0818:C(=[C])([C])[C]1[C][C]([C][C]1)[O] 374.20932406 CNP0218315 C22H30O5 123.0818:[C8H11O]+ UHFFFAOYSA CKNVPAIUDXWYLB 14.259612317305333 123.0818_565.2 1 5 914 914_CNP0218315 0.0013168441446744922 0.2047896436292014 InChI=1S/C22H30O5/c1-12-8-17-15(13(2)11-25-17)9-18-21(4,7-6-16(12)24)19(26-14(3)23)10-20-22(18,5)27-20/h8,11,16,18-20,24H,6-7,9-10H2,1-5H3 1056.0 2 123.0818:[C]1[C][C]2C([C])([C][C]1[C])O2 374.20932406 CNP0283083 C22H30O5 123.0818:[C8H11O]+ UHFFFAOYSA XRWWMTCDGNEUFY 14.259612317305333 123.0818_565.2 1 5 914 914_CNP0283083 0.001128660424968355 0.2047896436292014 InChI=1S/C22H30O5/c1-12(2)9-19(24)27-21-20-13(3)11-25-18(20)10-16-7-8-17(26-15(5)23)14(4)22(16,21)6/h7,11-12,14,17,21H,8-10H2,1-6H3 1056.0 2 123.0818:[C]1[C]=[C][C]([C])[C]([C])[C]1[O] 374.20932406 CNP0347733 C22H30O5 123.0818:[C8H11O]+ UHFFFAOYSA HKEONPHWSUCJPX 14.259612317305333 123.0818_565.2 1 5 914 914_CNP0347733 0.001115859583525598 0.2047896436292014 InChI=1S/C22H30O5/c1-12-7-6-8-21(4)17(10-15-13(2)20(24)26-16(15)9-12)22(5)19(27-22)11-18(21)25-14(3)23/h9,16-19H,6-8,10-11H2,1-5H3 1056.0 2 123.0818:[C]1[C][C]2C([C])([C][C]1[C])O2 374.20932406 CNP0357524 C22H30O5 123.0818:[C8H11O]+ UHFFFAOYSA AMEMJFNOQFOHIG 14.259612317305333 123.0818_565.2 1 5 914 914_CNP0357524 0.001282452266426184 0.2047896436292014 InChI=1S/C22H30O5/c1-13-7-6-8-14(2)11-19(24)21-16(4)22(25)27-20(21)12-15(3)10-18(9-13)26-17(5)23/h8-9,12,18-21,24H,4,6-7,10-11H2,1-3,5H3 1056.0 2 123.0818:[C]([C])=[C][C]([C]C([C])=[C])[O] 374.20932406 CNP0377836 C22H30O5 123.0818:[C8H11O]+ UHFFFAOYSA ZDQJJRBIBRHMDH 14.259612317305333 123.0818_565.2 1 5 914 914_CNP0377836 0.001282339680619341 0.2047896436292014 InChI=1S/C22H30O5/c1-13(2)7-9-18-15(5)17-10-8-16(12-19(17)27-21(18)23)26-20(11-14(3)4)22(24)25-6/h8,10,12-14,20H,7,9,11H2,1-6H3 1056.0 2 123.0818:[C]([C][C][C])c([c][C])c=O 374.20932406 CNP0388473 C22H30O5 123.0818:[C8H11O]+ UHFFFAOYSA SCFBNWNMNCWQLN 14.259612317305333 123.0818_565.2 1 5 914 914_CNP0388473 0.0011005152112795566 0.2003849599603774 InChI=1S/C22H30O5/c1-9-17(27-24)14(4)18-13(3)10-12(2)11-22(18,7)20-15(5)19(23)16(6)21(25-8)26-20/h10-11,17-18,24H,4,9H2,1-3,5-8H3 1106.0 2 123.0818:[C]([C])[C](C(=[C])[C][C][C])[O] 374.20932406 CNP0196876 C22H30O5 123.0818:[C8H11O]+ UHFFFAOYSA KCVANSMZNKFAEW 13.952911839758134 123.0818_565.2 1 5 914 914_CNP0196876 0.0010936592388060655 0.2003849599603774 InChI=1S/C22H30O5/c1-9-15(27-24)12(3)16-11(2)10-21(6)18(16)22(21,7)19-13(4)17(23)14(5)20(25-8)26-19/h10,15-16,18,24H,3,9H2,1-2,4-8H3 1106.0 2 123.0818:[C]([C])[C](C(=[C])[C][C][C])[O] 374.2093240599999 CNP0430323 C22H30O5 123.0818:[C8H11O]+ UHFFFAOYSA JIRQMGICGBYTAW 13.952911839758134 123.0818_565.2 1 5 914 914_CNP0430323 0.0010946054888917335 0.1972285583817684 InChI=1S/C22H30O5/c1-14-4-7-22-13-27-17(9-16(22)10-19(23)25-3)11-18(22)21(14,2)6-5-15-8-20(24)26-12-15/h8-9,14,17-18H,4-7,10-13H2,1-3H3 1144.0 2 123.0818:C1(=[C][C]2[C][C][C]1[C]O2)[C] 374.2093240599999 CNP0258746 C22H30O5 123.0818:[C8H9O+H]+H+ UHFFFAOYSA OPAXJAJPWSLTMT 13.733129911184689 123.0818_565.2 1 5 914 914_CNP0258746 0.0012680314716871472 0.1972285583817684 InChI=1S/C22H30O5/c1-13(6-5-11-23)18-14(24)12-16-20(2)10-8-17(25)22(4,19(26)27)15(20)7-9-21(16,18)3/h5-6,11,15-17,25H,7-10,12H2,1-4H3,(H,26,27) 1144.0 2 123.0818:[C]([C])=C1C([C][C][C]1[C])=O 374.20932406 CNP0308538 C22H30O5 123.0818:[C8H9O+H]+H+ UHFFFAOYSA YHMYMBINWXFRSP 13.733129911184689 123.0818_565.2 1 5 914 914_CNP0308538 0.0011316761483245144 0.1972285583817684 InChI=1S/C22H30O5/c1-14-4-8-22-13-27-18(10-17(22)12-26-15(2)23)11-19(22)21(14,3)7-5-16-6-9-25-20(16)24/h6,10,14,18-19H,4-5,7-9,11-13H2,1-3H3 1144.0 2 123.0818:[C]1=[C][C]2[C][C]C1([C])[C]O2 374.2093240599999 CNP0341769 C22H30O5 123.0818:[C8H9O+H]+H+ UHFFFAOYSA NWYPPNZFJFZBKD 13.733129911184689 123.0818_565.2 1 5 914 914_CNP0341769 0.0012340243230577251 0.1962636402559035 InChI=1S/C22H30O5/c1-12(23)26-20-11-17-16(15-5-4-14(25)10-18(15)20)8-9-22(3)19(17)6-7-21(22)27-13(2)24/h10,15-17,19-21H,4-9,11H2,1-3H3 1156.0 2 123.0818:[C]1[C]C([C]=C([C]1)[C][C])=O 374.20932406 CNP0239251 C22H30O5 123.0818:[C8H9O+H]+H+ UHFFFAOYSA QHTHAQVVXDTMDE 13.665942146467016 123.0818_565.2 1 5 914 914_CNP0239251 0.0012494290105392021 0.1962636402559035 InChI=1S/C22H30O5/c1-14(2)17-10-13-21(3,25)11-5-12-22(4)19(27-22)18(17)26-20(24)15-6-8-16(23)9-7-15/h6-10,13-14,17-19,23,25H,5,11-12H2,1-4H3 1156.0 2 123.0818:[C]([C][C]C1([C])[C]O1)[C][C] 374.20932406 CNP0278889 C22H30O5 123.0818:[C8H12O-H]+ UHFFFAOYSA MCAPPIGAISUYCT 13.665942146467016 123.0818_565.2 1 5 914 914_CNP0278889 0.0011673530477028177 0.1962636402559035 InChI=1S/C22H30O5/c1-8-12(2)18(25)27-19-21(6)13(3)11-15(26-14(4)23)17(21)20(5)10-9-16(24)22(19,20)7/h8-10,13,15,17,19H,11H2,1-7H3 1156.0 2 123.0818:[C]1=[C]C(C([C])([C])[C]1[C])=O 374.20932406 CNP0370797 C22H30O5 123.0818:[C8H9O+H]+H+ UHFFFAOYSA XLKVEPHAVHLOFZ 13.665942146467016 123.0818_565.2 1 5 914 914_CNP0370797 0.0012622426154938482 0.1896114035701564 InChI=1S/C22H30O5/c1-11(20(26)27)14-4-5-15-19-16(10-18(25)22(14,15)3)21(2)7-6-13(23)8-12(21)9-17(19)24/h6-8,11,14-19,24-25H,4-5,9-10H2,1-3H3,(H,26,27) 1244.0 2 123.0818:[C]1[C][C]C([C])([C]1)[C]([C])[O] 374.20932406 CNP0140185 C22H30O5 123.0818:[C8H13O-2H]+ UHFFFAOYSA RIPUUOOMDLZCBV 13.202743351348923 123.0818_565.2 1 5 914 914_CNP0140185 0.0011354952247771067 0.1896114035701564 InChI=1S/C22H30O5/c1-13(2)22(26)10-9-21(4)12-17(24)14(3)11-18(19(21)22)27-20(25)15-5-7-16(23)8-6-15/h5-8,11,13,17-19,23-24,26H,9-10,12H2,1-4H3 1244.0 2 123.0818:[C]1[C][C]([C])[C]C1([C][C])[O] 374.20932406 CNP0143378 C22H30O5 123.0818:[C8H13O-2H]+ UHFFFAOYSA JYELHVZHUTYKGP 13.202743351348923 123.0818_565.2 1 5 914 914_CNP0143378 0.0011285277020332473 0.1896114035701564 InChI=1S/C22H30O5/c1-13-7-9-20(4,5)17-8-10-21(6,27-17)12-16-18(24)14(2)11-22(16,19(13)25)26-15(3)23/h11-13,17H,7-10H2,1-6H3 1244.0 2 123.0818:[C]1[C][C]([C]([C])[C])O[C]1[C] 374.20932406 CNP0144863 C22H30O5 123.0818:[C8H13O-2H]+ UHFFFAOYSA GOQWCTFIXBWPPB 13.202743351348923 123.0818_565.2 1 5 914 914_CNP0144863 0.0012492010805623685 0.1896114035701564 InChI=1S/C22H30O5/c1-13(2)22(25)10-9-20(3)12-17-21(4,27-17)11-16(18(20)22)26-19(24)14-5-7-15(23)8-6-14/h5-8,13,16-18,23,25H,9-12H2,1-4H3 1244.0 2 123.0818:[C]1[C][C]([C])[C]C1([C][C])[O] 374.20932406 CNP0163817 C22H30O5 123.0818:[C8H13O-2H]+ UHFFFAOYSA NZRACXOBLXBSFK 13.202743351348923 123.0818_565.2 1 5 914 914_CNP0163817 0.001123006963215755 0.1896114035701564 InChI=1S/C22H30O5/c1-13(2)22(26)10-9-21(4)12-17(24)14(3)11-18(19(21)22)27-20(25)15-5-7-16(23)8-6-15/h5-8,13,17-19,23-24,26H,3,9-12H2,1-2,4H3 1244.0 2 123.0818:[C]1[C][C]([C])[C]C1([C][C])[O] 374.20932406 CNP0164257 C22H30O5 123.0818:[C8H13O-2H]+ UHFFFAOYSA KZSXMCLSPHIQCN 13.202743351348923 123.0818_565.2 1 5 914 914_CNP0164257 0.0011170166350676597 0.1896114035701564 InChI=1S/C22H30O5/c1-14(2)22(26)11-10-21(3)9-8-15(13-23)12-18(19(21)22)27-20(25)16-4-6-17(24)7-5-16/h4-8,14,18-19,23-24,26H,9-13H2,1-3H3 1244.0 2 123.0818:[C]1[C][C]([C])[C]C1([C][C])[O] 374.20932406 CNP0176683 C22H30O5 123.0818:[C8H13O-2H]+ UHFFFAOYSA FPUSCWGZFFIOSW 13.202743351348923 123.0818_565.2 1 5 914 914_CNP0176683 0.001127059203833238 0.1896114035701564 InChI=1S/C22H30O5/c1-13-5-6-18-21(2,12-24)7-4-8-22(18,3)16(13)10-15-17(25)9-14(11-23)19(26)20(15)27/h9,16,18,23-24,27H,1,4-8,10-12H2,2-3H3 1244.0 2 123.0818:[C]1[C][C][C]([C])[C][C]1[C][O] 374.20932406 CNP0205799 C22H30O5 123.0818:[C8H13O-2H]+ UHFFFAOYSA YHRTZMVVXZGKOK 13.202743351348923 123.0818_565.2 1 5 914 914_CNP0205799 0.0011391475506005754 0.1896114035701564 InChI=1S/C22H30O5/c1-13(2)22(26)10-9-21(4)8-7-14(3)11-18(19(21)22)27-20(25)15-5-6-16(23)17(24)12-15/h5-7,12-13,18-19,23-24,26H,8-11H2,1-4H3 1244.0 2 123.0818:[C]1[C][C]([C])[C]C1([C][C])[O] 374.2093240599999 CNP0227515 C22H30O5 123.0818:[C8H13O-2H]+ UHFFFAOYSA ZIMLVLHAEPCXAJ 13.202743351348923 123.0818_565.2 1 5 914 914_CNP0227515 0.0011244295651505207 0.1896114035701564 InChI=1S/C22H30O5/c1-11-14-10-15(26-12(2)23)18-13(19(14)27-20(11)25)6-7-16-21(3,4)17(24)8-9-22(16,18)5/h6,14-19,24H,1,7-10H2,2-5H3 1244.0 2 123.0818:[C]1[C][C]([C]([C])[C][C]1[C])[O] 374.20932406 CNP0232917 C22H30O5 123.0818:[C8H13O-2H]+ UHFFFAOYSA YWYUTUNHZMPPNO 13.202743351348923 123.0818_565.2 1 5 914 914_CNP0232917 0.0012892538698763886 0.1896114035701564 InChI=1S/C22H30O5/c1-12-5-6-17-21(2,3)18(25)7-8-22(17,4)15(12)10-14-16(24)9-13(11-23)19(26)20(14)27/h9,15,17-18,23,25,27H,1,5-8,10-11H2,2-4H3 1244.0 2 123.0818:[C]1[C][C]([C]([C])[C][C]1[C])[O] 374.20932406 CNP0276901 C22H30O5 123.0818:[C8H13O-2H]+ UHFFFAOYSA BJEQCQQYHRYXQG 13.202743351348923 123.0818_565.2 1 5 914 914_CNP0276901 0.0011431094187460437 0.1896114035701564 InChI=1S/C22H30O5/c1-11-13-9-22(19(11)26)10-15(27-12(2)23)18-20(3,4)7-6-17(25)21(18,5)16(22)8-14(13)24/h8,13-15,17-18,24-25H,1,6-7,9-10H2,2-5H3 1244.0 2 123.0818:[C]1[C][C]([C]([C])[C][C]1[C])[O] 374.20932406 CNP0281623 C22H30O5 123.0818:[C8H13O-2H]+ UHFFFAOYSA OUOLSVCEHYECNL 13.202743351348923 123.0818_565.2 1 5 914 914_CNP0281623 0.0012579129063790835 0.1896114035701564 InChI=1S/C22H30O5/c1-14-5-8-18-21(3,17(14)7-6-16-10-12-26-20(16)25)11-9-19(24)22(18,4)13-27-15(2)23/h6-7,10,17-19,24H,1,5,8-9,11-13H2,2-4H3 1244.0 2 123.0818:[C]1[C][C]([C]([C])[C][C]1[C])[O] 374.20932406 CNP0346413 C22H30O5 123.0818:[C8H13O-2H]+ UHFFFAOYSA LEZFQUGXNJHTGD 13.202743351348923 123.0818_565.2 1 5 914 914_CNP0346413 0.0012524921160075246 0.1896114035701564 InChI=1S/C22H30O5/c1-3-4-5-6-9-12-16-22(27-18(2)23)17-15-20(24)19(22)13-10-7-8-11-14-21(25)26/h7,9-10,12-13,15,17H,3-6,8,11,14,16H2,1-2H3,(H,25,26) 1244.0 2 123.0818:[C]([C]=[C][C]=[C][C]=O)[C][C] 374.20932406 CNP0426680 C22H30O5 123.0818:[C8H8O+2H]+H+ UHFFFAOYSA YKVCOIYMAIJKTB 13.202743351348923 123.0818_565.2 1 5 914 914_CNP0426680 0.001226019240823177 0.1887577975448698 InChI=1S/C22H30O5/c1-7-12(2)21(24)27-17-9-8-14(4)22(6)16(17)10-18-19(13(3)11-25-18)20(22)26-15(5)23/h7,11,14,16-17,20H,8-10H2,1-6H3 1256.0 2 123.0818:[C]1[C][C]([C])[C]([C])[C][C]1[O] 374.20932406 CNP0192742 C22H30O5 123.0818:[C8H13O-2H]+ UHFFFAOYSA HLYBLRRKNWNJDY 13.143306307675264 123.0818_565.2 1 5 914 914_CNP0192742 0.0010988204359875945 0.1887577975448698 InChI=1S/C22H30O5/c1-7-12(2)21(24)27-20-19-13(3)11-25-18(19)10-16-8-9-17(26-15(5)23)14(4)22(16,20)6/h7,11,14,16-17,20H,8-10H2,1-6H3 1256.0 2 123.0818:[C]1[C][C][C]([C])[C]([C])[C]1[O] 374.20932406 CNP0205741 C22H30O5 123.0818:[C8H13O-2H]+ UHFFFAOYSA BFGZGYSBSJCPMQ 13.143306307675264 123.0818_565.2 1 5 914 914_CNP0205741 0.0011006900851024458 0.1887577975448698 InChI=1S/C22H30O5/c1-12(2)9-19(24)27-17-8-7-14(4)22(6)16(17)10-18-20(13(3)11-25-18)21(22)26-15(5)23/h9,11,14,16-17,21H,7-8,10H2,1-6H3 1256.0 2 123.0818:[C]1[C][C]([C])[C]([C])[C][C]1[O] 374.20932406 CNP0212061 C22H30O5 123.0818:[C8H13O-2H]+ UHFFFAOYSA WLIJCKKLLBSAMW 13.143306307675264 123.0818_565.2 1 5 914 914_CNP0212061 0.0010985985469244594 0.1887577975448698 InChI=1S/C22H30O5/c1-12(2)9-19(24)27-17-8-7-16-10-18-20(13(3)11-25-18)21(26-15(5)23)22(16,6)14(17)4/h9,11,14,16-17,21H,7-8,10H2,1-6H3 1256.0 2 123.0818:[C]1[C][C][C]([C])[C]([C])[C]1[O] 374.20932406 CNP0259044 C22H30O5 123.0818:[C8H13O-2H]+ UHFFFAOYSA LVEQJEMTPJQUOC 13.143306307675264 123.0818_565.2 1 5 914 914_CNP0259044 0.0011010155434319157 0.1887577975448698 InChI=1S/C22H30O5/c1-11-7-16(26-6)20(24)22(4)13(11)8-18-21(3)14(9-19(23)27-18)12(2)15(25-5)10-17(21)22/h7,11,13-14,17-18H,8-10H2,1-6H3 1256.0 2 123.0818:[C]1([C])[C]=[C]C([C]([C])[C]1)=O 374.20932406 CNP0275588 C22H30O5 123.0818:[C8H8O+2H]+H+ UHFFFAOYSA SGCNQPWDNYMLNN 13.143306307675264 123.0818_565.2 1 5 914 914_CNP0275588 0.0012416237508944077 0.1887577975448698 InChI=1S/C22H30O5/c1-7-12(2)21(24)27-17-9-8-16-10-18-19(13(3)11-25-18)20(26-15(5)23)22(16,6)14(17)4/h7,11,14,16-17,20H,8-10H2,1-6H3 1256.0 2 123.0818:[C]1[C][C][C]([C])[C]([C])[C]1[O] 374.20932406 CNP0295505 C22H30O5 123.0818:[C8H13O-2H]+ UHFFFAOYSA LJMVPNYZXHUHTL 13.143306307675264 123.0818_565.2 1 5 914 914_CNP0295505 0.0011012616577622573 0.1887577975448698 InChI=1S/C22H30O5/c1-21(2)15-9-10-22(21,3)18(13-15)27-19(23)8-7-14-11-16(24-4)20(26-6)17(12-14)25-5/h7-8,11-12,15,18H,9-10,13H2,1-6H3 1256.0 2 123.0818:[C]1[C][C]([C]([C])C1([C])[C])[O] 374.2093240599999 CNP0297321 C22H30O5 123.0818:[C8H13O-2H]+ UHFFFAOYSA HOEXVZGRLZDKIW 13.143306307675264 123.0818_565.2 1 5 914 914_CNP0297321 0.0011871962373429098 0.1798537888522863 InChI=1S/C22H30O5/c1-11-17-13(26-19(11)24)10-15-21(5)8-7-16(25-12(2)23)20(3,4)14(21)6-9-22(15)18(17)27-22/h13-16,18H,6-10H2,1-5H3 1392.0 2 123.0818:[C]1[C][C][C]([C])[C]C12[C]O2 374.20932406 CNP0081523 C22H30O5 123.0818:[C8H10O]+H+ UHFFFAOYSA FEAJKDLCGUYWFP 12.523315424464148 123.0818_565.2 1 5 914 914_CNP0081523 0.0012218175648414137 0.1798537888522863 InChI=1S/C22H30O5/c1-10-13-8-12-9-14(24)20-21(3,4)7-6-15(27-11(2)23)22(20,5)17(12)16(18(10)25)19(13)26/h13-16,19-20,24,26H,1,6-9H2,2-5H3 1392.0 2 123.0818:C=1([C])[C][C]([C][C]([C])[C]1)[O] 374.20932406 CNP0149338 C22H30O5 123.0818:[C8H10O]+H+ UHFFFAOYSA OHNGGDWXWSQAPD 12.523315424464148 123.0818_565.2 1 5 914 914_CNP0149338 0.001256551344056651 0.1798537888522863 InChI=1S/C22H30O5/c1-12-14-9-15(19(12)25)16(24)11-18-21(3,4)7-6-8-22(18,5)20(26)17(10-14)27-13(2)23/h9,14,16-18,24H,1,6-8,10-11H2,2-5H3 1392.0 2 123.0818:[C](=[C])[C]([C]=[C][C]([C])[O])[C] 374.20932406 CNP0165527 C22H30O5 123.0818:[C8H10O]+H+ UHFFFAOYSA WJAMERXGFWVGIW 12.523315424464148 123.0818_565.2 1 5 914 914_CNP0165527 0.001225880238202532 0.1798537888522863 InChI=1S/C22H30O5/c1-11(2)9-16-10-12(3)17-8-7-13(4)22(26)20(25)18(27-15(6)23)14(5)19(24)21(16,17)22/h9,12-13,16-17,26H,7-8,10H2,1-6H3 1392.0 2 123.0818:C([C])([C])=[C][C]([C])[C][C]=O 374.20932406 CNP0210417 C22H30O5 123.0818:[C8H10O]+H+ UHFFFAOYSA VKFQFGWXKKFZLB 12.523315424464148 123.0818_565.2 1 5 914 914_CNP0210417 0.0012112518579316983 0.1798537888522863 InChI=1S/C22H30O5/c1-12-14-6-7-18(25)22(5)9-8-19(27-13(2)23)21(3,4)17(22)11-16(24)15(10-14)20(12)26/h10,14,16-17,19,24H,1,6-9,11H2,2-5H3 1392.0 2 123.0818:[C](=[C])[C]([C])[C]=[C][C]([C])[O] 374.20932406 CNP0216807 C22H30O5 123.0818:[C8H10O]+H+ UHFFFAOYSA SZAHIEIJJDKFRX 12.523315424464148 123.0818_565.2 1 5 914 914_CNP0216807 0.0012189888582165994 0.1798537888522863 InChI=1S/C22H30O5/c1-12-13(2)26-18(24)14-11-15-20(5)8-7-16(23)19(3,4)22(20,25)10-9-21(15,6)27-17(12)14/h15,25H,7-11H2,1-6H3 1392.0 2 123.0818:[C][C]C1([C])[C][C][c][c]O1 374.20932406 CNP0265587 C22H30O5 123.0818:[C8H10O]+H+ UHFFFAOYSA BWYKQVIOFJIPNL 12.523315424464148 123.0818_565.2 1 5 914 914_CNP0265587 0.0010723207153467153 0.1798537888522863 InChI=1S/C22H30O5/c1-11(2)15-18(25)20(27-12(3)23)17-19-16-13(10-26-19)14(24)6-7-21(16,4)8-9-22(15,17)5/h11,15,17,19-20H,6-10H2,1-5H3 1392.0 2 123.0818:[C]([C])[C]([C])C1=[C][C]O[C]1 374.20932406 CNP0295186 C22H30O5 123.0818:[C8H10O]+H+ UHFFFAOYSA XQIBTIXDSJXXGX 12.523315424464148 123.0818_565.2 1 5 914 914_CNP0295186 0.001250696369839836 0.1798537888522863 InChI=1S/C22H30O5/c1-11(2)15-20(27-12(3)23)18(25)17-19-16-13(10-26-19)14(24)6-7-21(16,4)8-9-22(15,17)5/h11,15,17,19-20H,6-10H2,1-5H3 1392.0 2 123.0818:[C]([C])[C]([C])C1=[C][C]O[C]1 374.20932406 CNP0335684 C22H30O5 123.0818:[C8H10O]+H+ UHFFFAOYSA GHUMCLGIWDOJRA 12.523315424464148 123.0818_565.2 1 5 914 914_CNP0335684 0.0012545448155892194 0.1791296556932589 InChI=1S/C22H30O5/c1-7-11-21-14-17(23-3)10-12-22(21,26-6)27-20(15(21)2)16-8-9-18(24-4)19(13-16)25-5/h7-10,12-13,15,17,20H,1,11,14H2,2-6H3 1404.0 2 123.0818:[C](=[C])[C][C][C]([C]=[C])O[C] 374.20932406 CNP0114400 C22H30O5 123.0818:[C8H10O]+H+ UHFFFAOYSA FQVOUBMAFAEGLT 12.472893645653242 123.0818_565.2 1 5 914 914_CNP0114400 0.0011196407957252447 0.1781781764800692 InChI=1S/C22H30O5/c1-7-13(3)20(24)27-19-10-9-16-11-18(23)17(12-22(16,6)15(19)5)14(4)21(25)26-8-2/h7,11-12,14-15,19H,8-10H2,1-6H3 1420.0 2 123.0818:[C]1[C][C][C]([C])[C]([C])[C]1[O] 374.20932406 CNP0146716 C22H30O5 123.0818:[C8H12O-H]+ UHFFFAOYSA CAVSDSCMWYRGTA 12.406641639606365 123.0818_565.2 1 5 914 914_CNP0146716 0.0012639970649904165 0.1781781764800692 InChI=1S/C22H30O5/c1-15-9-10-16(2)22(3,12-7-6-8-18(15)21(24)26-5)13-11-17-14-19(25-4)27-20(17)23/h6-8,14,16,19H,1,9-13H2,2-5H3 1420.0 2 123.0818:[C]([C]C(=[C])[C][C]=O)[C][C] 374.20932406 CNP0206915 C22H30O5 123.0818:[C8H9O+H]+H+ UHFFFAOYSA WKBFUNWYGOKFCQ 12.406641639606365 123.0818_565.2 1 5 914 914_CNP0206915 0.0012151431491079251 0.1740839309881298 InChI=1S/C22H30O5/c1-13(24)27-16-9-14-10-22(11-15(14)12-23)8-5-17-20(2,18(16)22)6-4-7-21(17,3)19(25)26/h11-12,14,16-18H,4-10H2,1-3H3,(H,25,26) 1492.0 2 123.0818:[C]1([C])[C][C]([C])[C]=C1[C]=O 374.20932406 CNP0097881 C22H30O5 123.0818:[C8H9O+H]+H+ UHFFFAOYSA UKKLQQNAXRBSIP 12.121557138201402 123.0818_565.2 1 5 914 914_CNP0097881 0.0011983904829472678 0.1740839309881298 InChI=1S/C22H30O5/c1-12(2)13-11-14(23)15-16(17(13)24)22(26-6,27-7)19(25)18-20(3,4)9-8-10-21(15,18)5/h11-12,18H,8-10H2,1-7H3 1492.0 2 123.0818:[C]([C](C([C])([C])[C])[C][C])=O 374.20932406 CNP0137951 C22H30O5 123.0818:[C8H12O-H]+ UHFFFAOYSA FBIXXXXACRPEFX 12.121557138201402 123.0818_565.2 1 5 914 914_CNP0137951 0.0011723419930927043 0.1740839309881298 InChI=1S/C22H30O5/c1-12-14-9-15(19(12)25)17(27-13(2)23)11-18-21(3,4)7-6-8-22(18,5)20(26)16(24)10-14/h9,14,16-18,24H,1,6-8,10-11H2,2-5H3 1492.0 2 123.0818:[C][C][C]C([C])([C][C])[C]=O 374.20932406 CNP0159088 C22H30O5 123.0818:[C8H12O-H]+ UHFFFAOYSA BPMWBOSKRGOILK 12.121557138201402 123.0818_565.2 1 5 914 914_CNP0159088 0.0012559081448043107 0.1740839309881298 InChI=1S/C22H30O5/c1-11-13-8-16-22(27-16)20(5)15(26-12(2)23)6-7-19(3,4)17(20)14(24)10-21(22,9-13)18(11)25/h13-17,24H,1,6-10H2,2-5H3 1492.0 2 123.0818:C1(=[C])[C]([C])[C][C]([C])C1=O 374.20932406 CNP0168026 C22H30O5 123.0818:[C8H9O+H]+H+ UHFFFAOYSA ODQGRUGDARWFDI 12.121557138201402 123.0818_565.2 1 5 914 914_CNP0168026 0.001166079097980671 0.1740839309881298 InChI=1S/C22H30O5/c1-13(2)22(27-19(25)14-5-7-15(23)8-6-14)10-9-20(3)12-17-21(4,26-17)11-16(24)18(20)22/h5-8,13,16-18,23-24H,9-12H2,1-4H3 1492.0 2 123.0818:[C]1([C][C]([C])[C])C([C])([C])O1 374.20932406 CNP0264773 C22H30O5 123.0818:[C8H12O-H]+ UHFFFAOYSA NTTYKELPOVZCJR 12.121557138201402 123.0818_565.2 1 5 914 914_CNP0264773 0.0011059632072141893 0.1740839309881298 InChI=1S/C22H30O5/c1-13(24)27-16-9-18-20(2)6-4-7-21(3,19(25)26)17(20)5-8-22(18)10-14(12-23)15(16)11-22/h10,12,15-18H,4-9,11H2,1-3H3,(H,25,26) 1492.0 2 123.0818:[C]([C])[C]1[C]=C([C]=O)[C][C]1 374.2093240599999 CNP0271434 C22H30O5 123.0818:[C8H9O+H]+H+ UHFFFAOYSA IVFSWFOITAPOCR 12.121557138201402 123.0818_565.2 1 5 914 914_CNP0271434 0.0012048314832771153 0.1740839309881298 InChI=1S/C22H30O5/c1-11-13-8-14(24)18-21(5)7-6-16(27-12(2)23)20(3,4)17(21)15(25)10-22(18,9-13)19(11)26/h13-14,16-18,24H,1,6-10H2,2-5H3 1492.0 2 123.0818:C1(=[C])[C]([C])[C][C]([C])C1=O 374.20932406 CNP0291488 C22H30O5 123.0818:[C8H9O+H]+H+ UHFFFAOYSA HLCYOGGWAXHDHK 12.121557138201402 123.0818_565.2 1 5 914 914_CNP0291488 0.0011424927061238405 0.1740839309881298 InChI=1S/C22H30O5/c1-11(2)9-16-10-13(4)17-8-7-12(3)18-19(17)22(16,27-25)14(5)21(20(18)24)26-15(6)23/h9,12-13,16-17,25H,7-8,10H2,1-6H3 1492.0 2 123.0818:[C]([C])([C])C(=[C][C][C])[C]=O 374.20932406 CNP0399799 C22H30O5 123.0818:[C8H9O+H]+H+ UHFFFAOYSA CBGPGHURUHBMHR 12.121557138201402 123.0818_565.2 1 5 914 914_CNP0399799 0.0011786878884372325 0.1734297303153407 InChI=1S/C22H30O5/c1-6-26-17-13-10-12(11(2)3)15(23)16(24)14(13)22-9-7-8-21(4,5)19(22)18(17)27-20(22)25/h10-11,17-19,23-24H,6-9H2,1-5H3 1504.0 2 123.0818:[C]([C][C][C][C]=O)[C]([C])[C] 374.20932406 CNP0265307 C22H30O5 123.0818:[C8H12O-H]+ UHFFFAOYSA HEUIVINVBVPWCU 12.07600479577639 123.0818_565.2 1 5 914 914_CNP0265307 0.001091995219858398 0.1734297303153407 InChI=1S/C22H30O5/c1-11(2)12-10-13-14(17(26-6)16(12)25-5)22-9-7-8-21(3,4)19(22)18(15(13)23)27-20(22)24/h10-11,15,18-19,23H,7-9H2,1-6H3 1504.0 2 123.0818:[C]([C][C][C][C]=O)[C]([C])[C] 374.20932406 CNP0291020 C22H30O5 123.0818:[C8H12O-H]+ UHFFFAOYSA WLRZIPVGEMNPES 12.07600479577639 123.0818_565.2 1 5 914 914_CNP0291020 0.0010804101165953497 0.1734297303153407 InChI=1S/C22H30O5/c1-6-26-18-17-13-10-12(11(2)3)15(23)16(24)14(13)22(20(25)27-17)9-7-8-21(4,5)19(18)22/h10-11,17-19,23-24H,6-9H2,1-5H3 1504.0 2 123.0818:[C]([C][C][C][C]=O)[C]([C])[C] 374.20932406 CNP0318829 C22H30O5 123.0818:[C8H12O-H]+ UHFFFAOYSA FJMGWJZYOIMNBF 12.07600479577639 123.0818_565.2 1 5 914 914_CNP0318829 0.0010880231053442219 0.1732133659994187 InChI=1S/C22H30O5/c1-15-6-9-18-21(2,19(23)25-3)11-5-12-22(18,20(24)26-4)17(15)8-7-16-10-13-27-14-16/h10,13-14,17-18H,1,5-9,11-12H2,2-4H3 1508.0 2 123.0818:[C]([C]c1[c][c]o[c]1)[C][C] 374.20932406 CNP0279212 C22H30O5 123.0818:[C8H8O+2H]+H+ UHFFFAOYSA VBECWEPKNVSRNI 12.060939232842296 123.0818_565.2 1 5 914 914_CNP0279212 0.0010832472040290732 0.1732133659994187 InChI=1S/C22H30O5/c1-15(23)27-14-17-6-8-19-21(2,10-4-11-22(19,3)20(24)25)18(17)7-5-16-9-12-26-13-16/h6,9,12-13,18-19H,4-5,7-8,10-11,14H2,1-3H3,(H,24,25) 1508.0 2 123.0818:[C]([C]c1[c][c]o[c]1)[C][C] 374.20932406 CNP0286895 C22H30O5 123.0818:[C8H8O+2H]+H+ UHFFFAOYSA BMYLRKVXOFJPON 12.060939232842296 123.0818_565.2 1 5 914 914_CNP0286895 0.0011226943110800873 0.1698624317702473 InChI=1S/C22H30O5/c1-5-15(11-14-7-9-18(23)20(12-14)26-3)17(6-2)22(25)16-8-10-19(24)21(13-16)27-4/h7-10,12-13,15,17,22-25H,5-6,11H2,1-4H3 1572.0 2 123.0818:[C]([C])[C][C](c([c][c])[c])[O] 374.2093240599999 CNP0021875 C22H30O5 123.0818:[C8H11O]+ UHFFFAOYSA BBZFADZHJBEXSO 11.82761189185971 123.0818_565.2 1 5 914 914_CNP0021875 0.0010483622138904877 0.1698624317702473 InChI=1S/C22H30O5/c1-11(2)7-8-17(24)22(5)13(4)27-21-18-14(9-12(3)19(21)22)20(25)16(26-6)10-15(18)23/h7,9,13,16-17,20,24-25H,8,10H2,1-6H3 1572.0 2 123.0818:[c]([C])c1[c]O[C]([C])[C]1[C] 374.20932406 CNP0071737 C22H30O5 123.0818:[C8H10O]+H+ UHFFFAOYSA YTSDPGXQZGDXTJ 11.82761189185971 123.0818_565.2 1 5 914 914_CNP0071737 0.001066692057315559 0.1698624317702473 InChI=1S/C22H30O5/c1-14(9-16-7-8-18(23)19(11-16)24-3)15(2)10-17-12-20(25-4)22(27-6)21(13-17)26-5/h7-8,11-15,23H,9-10H2,1-6H3 1572.0 2 123.0818:[C]([C])[C]c([c])[c][c]O[C] 374.2093240599999 CNP0160174 C22H30O5 123.0818:[C8H11O]+ UHFFFAOYSA HDQFIVFINXJTNV 11.82761189185971 123.0818_565.2 1 5 914 914_CNP0160174 0.001038930246551212 0.1698624317702473 InChI=1S/C22H30O5/c1-14(11-16-7-9-18(24-3)20(12-16)26-5)15(2)22(23)17-8-10-19(25-4)21(13-17)27-6/h7-10,12-15,22-23H,11H2,1-6H3 1572.0 2 123.0818:[c]([c][c][C][C][C])[c]O[C] 374.2093240599999 CNP0283255 C22H30O5 123.0818:[C8H11O]+ UHFFFAOYSA JHEXMPZEYDIRNZ 11.82761189185971 123.0818_565.2 1 5 914 914_CNP0283255 0.001044243807066301 0.1698624317702473 InChI=1S/C22H30O5/c1-14(9-16-7-8-19(24-3)20(12-16)25-4)15(2)10-17-11-18(23)22(27-6)21(13-17)26-5/h7-8,11-15,23H,9-10H2,1-6H3 1572.0 2 123.0818:[C]([C])[C]c([c])[c][c]O[C] 374.2093240599999 CNP0312519 C22H30O5 123.0818:[C8H11O]+ UHFFFAOYSA ITXTZJSELNILSN 11.82761189185971 123.0818_565.2 1 5 914 914_CNP0312519 0.001038847185309641 0.1698624317702473 InChI=1S/C22H30O5/c1-5-6-7-8-13-11-15-18(19(23)16(13)21(24)25)17-14(12(2)3)9-10-22(4,26)20(17)27-15/h11,14,17,20,23,26H,2,5-10H2,1,3-4H3,(H,24,25) 1572.0 2 123.0818:[C]([C])[C][C][C][c][c][c][O] 374.20932406 CNP0360960 C22H30O5 123.0818:[C8H11O]+ UHFFFAOYSA OQCOBNKTUMOOHJ 11.82761189185971 123.0818_565.2 1 5 914 914_CNP0360960 0.0010668993906989535 0.1692563996440313 InChI=1S/C22H30O5/c1-5-6-7-8-13-11-15(23)18-17-14(12(2)3)9-10-22(4,26)20(17)27-19(18)16(13)21(24)25/h11,14,17,20,23,26H,2,5-10H2,1,3-4H3,(H,24,25) 1584.0 2 123.0818:[C]([C])[C][C][C][c][c][C]=O 374.20932406 CNP0417013 C22H30O5 123.0818:[C8H10O]+H+ UHFFFAOYSA HJMCQDCJBFTRPX 11.785413551071931 123.0818_565.2 1 5 914 914_CNP0417013 0.001065372999299739 0.1688561146476423 InChI=1S/C22H30O5/c1-11(2)16-18(24)13-7-8-14-21(4,5)15(27-12(3)23)9-10-22(14,6)17(13)20(26)19(16)25/h11,14-15,25H,7-10H2,1-6H3 1592.0 2 123.0818:[C]1[C][C]=C([C]=O)[C]([C])[C]1 374.20932406 CNP0187143 C22H30O5 123.0818:[C8H8O+2H]+H+ UHFFFAOYSA ARWBDZSFVQLSJE 11.75754149287706 123.0818_565.2 1 5 914 914_CNP0187143 0.001207319192090719 0.1688561146476423 InChI=1S/C22H30O5/c1-12(2)13-11-14(23)16-15(17(13)24)18(25)19(26-6)22(27-7)20(3,4)9-8-10-21(16,22)5/h11-12,19H,8-10H2,1-7H3 1592.0 2 123.0818:[C]([C])([C])C(=[C])C([C]=[C])=O 374.20932406 CNP0232577 C22H30O5 123.0818:[C8H8O+2H]+H+ UHFFFAOYSA WXOIGAVZFIKUTG 11.75754149287706 123.0818_565.2 1 5 914 914_CNP0232577 0.0011671655597325667 0.1638171324146622 InChI=1S/C20H27FN4O2/c1-20(2)13(9-16-11-17(27-24-16)12-25(3)4)10-18(20)23-19(26)22-15-7-5-14(21)6-8-15/h5-8,11,13,18H,9-10,12H2,1-4H3,(H2,22,23,26) 1698.0 2 123.0818:c([C])([c][c][C]N([C])[C])[n] 374.211804324 CNP0111055 C20H27FN4O2 123.0818:[C7H11N2]+ UHFFFAOYSA HLNXSNIEWLGAMB 11.406674467363862 123.0818_565.2 1 5 914 914_CNP0111055 0.001046214862274255 0.1612514064814438 InChI=1S/C22H30O5/c1-8-12(2)18(25)27-19-20(5,6)17-15(26-14(4)23)11-13(3)22(17)10-9-16(24)21(19,22)7/h8-10,13,15,17,19H,11H2,1-7H3 1756.0 2 123.0818:[C]([C])[C]([C])[C]([C])C([C])=O 374.20932406 CNP0271642 C22H30O5 123.0818:[C8H9O+H]+H+ UHFFFAOYSA HYQALHGQBHHHNT 11.22802159961243 123.0818_565.2 1 5 914 914_CNP0271642 0.0012319043117070211 0.1612514064814438 InChI=1S/C22H30O5/c1-8-12(2)18(25)27-19-20(5,6)17-15(26-14(4)23)11-13(3)22(17)10-9-16(24)21(19,22)7/h8-10,13,15,17,19,23H,4,11H2,1-3,5-7H3 1756.0 2 123.0818:[C]([C])[C]([C])[C]([C])C([C])=O 374.20932406 CNP0423859 C22H30O5 123.0818:[C8H9O+H]+H+ UHFFFAOYSA BDSWFNVYPZVFAO 11.22802159961243 123.0818_565.2 1 5 914 914_CNP0423859 0.0012286877754530943 0.1605654439978121 InChI=1S/C22H30O5/c1-14(13-23)15(2)22(16-7-9-18(24-3)20(11-16)26-5)17-8-10-19(25-4)21(12-17)27-6/h7-12,14-15,22-23H,13H2,1-6H3 1772.0 2 123.0818:[C]([C])([C][O])[C]([C])[C][c][c] 374.2093240599999 CNP0289683 C22H30O5 123.0818:[C8H13O-2H]+ UHFFFAOYSA QCYCSEDIGPJTTD 11.180257665326204 123.0818_565.2 1 5 914 914_CNP0289683 0.001036307278845162 0.1546245519905071 InChI=1S/C22H30O5/c1-12(2)14-9-15-16(24)10-17-21(4,11-27-13(3)23)7-6-8-22(17,5)18(15)20(26)19(14)25/h9,12,17,25-26H,6-8,10-11H2,1-5H3 1920.0 2 123.0818:[C]([C])([C])[c][c][c]C([C])=O 374.20932406 CNP0080278 C22H30O5 123.0818:[C8H10O]+H+ UHFFFAOYSA MWKQZQOBWYIJHX 10.766590180282211 123.0818_565.2 1 5 914 914_CNP0080278 0.0010666228604895834 0.1546245519905071 InChI=1S/C22H30O5/c1-12(2)15-11-14-7-8-16-21(4,5)9-6-10-22(16,20(25)26)17(14)19(18(15)24)27-13(3)23/h11-12,16,24H,6-10H2,1-5H3,(H,25,26) 1920.0 2 123.0818:[C]([C])([C])c([c][c][C])[c][O] 374.20932406 CNP0140672 C22H30O5 123.0818:[C8H11O]+ UHFFFAOYSA XXDPOBFOFASYAX 10.766590180282211 123.0818_565.2 1 5 914 914_CNP0140672 0.0010474051368905735 0.1528769404890675 InChI=1S/C22H30O5/c1-12(2)15-11-14-7-8-16-21(4,5)9-6-10-22(16,20(25)26)17(14)18(24)19(15)27-13(3)23/h11-12,16,24H,6-10H2,1-5H3,(H,25,26) 1967.0 2 123.0818:[C]([C])([C])c([c])[c]O[C][C] 374.20932406 CNP0228540 C22H30O5 123.0818:[C8H11O]+ UHFFFAOYSA HCYUBEIEJHOEDS 10.64490305758321 123.0818_565.2 1 5 914 914_CNP0228540 0.0010461423701219272 0.1509784241813207 InChI=1S/C22H30O5/c1-13-16(7-6-15-9-11-26-12-15)22(5)10-8-17(27-14(2)23)21(3,4)20(22)19(25)18(13)24/h9,11-12,17,19-20,25H,6-8,10H2,1-5H3 2020.0 2 123.0818:[C]([C][c][c]o[c])[C]=[C][C] 374.20932406 CNP0268640 C22H30O5 123.0818:[C8H9O+H]+H+ UHFFFAOYSA WURVHQYPIFSXKQ 10.512708352583529 123.0818_565.2 1 5 914 914_CNP0268640 0.0011043739693065054 0.1465848337928841 InChI=1S/C22H30O5/c1-12-14-7-9-26-17(14)10-15-19(12)16(24)11-22(25)20(3,4)8-6-18(21(15,22)5)27-13(2)23/h7,9,15-16,18-19,24-25H,1,6,8,10-11H2,2-5H3 2151.0 2 123.0818:[c][c][c]C(=[C])[C][C]([C])[O] 374.20932406 CNP0118717 C22H30O5 123.0818:[C8H9O+H]+H+ UHFFFAOYSA KLHULEAAWYWJOL 10.206780306077514 123.0818_565.2 1 5 914 914_CNP0118717 0.0010681760945043886 0.0 InChI=1S/C25H27NO2/c27-25-16-22(23-14-20-7-4-8-21(20)15-24(23)28-25)17-26-11-9-19(10-12-26)13-18-5-2-1-3-6-18/h1-3,5-6,14-16,19H,4,7-13,17H2/p+1 2 374.21145555609 CNP0028031 C25H28NO2+ UHFFFAOYSA KGCZFOWWZSZZOO 0.0 0 5 914 914_CNP0028031 0.0008963008600757479 0.0 InChI=1S/C22H30O5/c1-11(2)15-18(24)16-13(27-12(3)23)10-14-21(4,5)8-7-9-22(14,6)17(16)20(26)19(15)25/h11,13-14,24H,7-10H2,1-6H3 2 374.20932406 CNP0085783 C22H30O5 UHFFFAOYSA MNEJUZVNGNCLJU 0.0 0 5 914 914_CNP0085783 0.0011090205081666494 0.0 InChI=1S/C22H30O5/c1-14(15(2)13-23)10-18(16-6-8-19(24)21(11-16)26-4)17-7-9-20(25-3)22(12-17)27-5/h6-9,11-12,14-15,18,23-24H,10,13H2,1-5H3 2 374.20932406 CNP0117798 C22H30O5 UHFFFAOYSA IIOUDXQFBYWNMG 0.0 0 5 914 914_CNP0117798 0.0008932862787108381 0.0 InChI=1S/C22H30O5/c1-13(2)6-5-7-14(3)18-9-8-16(12-27-15(4)23)21-19(18)10-17(22(25)26)11-20(21)24/h6,10-11,14,16,18,24H,5,7-9,12H2,1-4H3,(H,25,26) 2 374.20932406 CNP0176615 C22H30O5 UHFFFAOYSA WWSLEIZYHDWGFE 0.0 0 5 914 914_CNP0176615 0.0009320737728983144 0.0 InChI=1S/C22H30O5/c1-14-9-11-22(3)16(20(24)26-5)7-6-8-17(22)21(14,2)12-10-15-13-18(25-4)27-19(15)23/h6-8,13-14,17-18H,9-12H2,1-5H3 2 374.2093240599999 CNP0182698 C22H30O5 UHFFFAOYSA HVIZCRZXNRVXKY 0.0 0 5 914 914_CNP0182698 0.0010521683904666007 0.0 InChI=1S/C22H30O5/c1-13-6-5-7-19-21(13,4)10-17(26-15(3)23)14(2)22(19)11-18(27-20(22)24)16-8-9-25-12-16/h6,8-9,12,14,17-20,24H,5,7,10-11H2,1-4H3 2 374.20932406 CNP0201010 C22H30O5 UHFFFAOYSA IHBGLDMSFNUTEZ 0.0 0 5 914 914_CNP0201010 0.000959012436824754 0.0 InChI=1S/C22H30O5/c1-11-13-6-7-14-21(5)9-8-17(27-12(2)23)20(3,4)15(21)10-16(24)22(14,18(11)25)19(13)26/h6-7,13-17,19,24,26H,1,8-10H2,2-5H3 2 374.20932406 CNP0213322 C22H30O5 UHFFFAOYSA DXZQQHDOMLKRCR 0.0 0 5 914 914_CNP0213322 0.0010646871882831574 0.0 InChI=1S/C22H30O5/c1-13(2)22(26)12-18(24)21(4)10-9-14(3)11-17(19(21)22)27-20(25)15-5-7-16(23)8-6-15/h5-9,13,17-19,23-24,26H,10-12H2,1-4H3 2 374.20932406 CNP0215209 C22H30O5 UHFFFAOYSA QHFATPQTYSUZTN 0.0 0 5 914 914_CNP0215209 0.0009603119598981213 0.0 InChI=1S/C22H30O5/c1-14-6-7-19-21(3,9-5-10-22(19,4)20(24)25)17(14)12-18(27-15(2)23)16-8-11-26-13-16/h8,11,13,17-19H,1,5-7,9-10,12H2,2-4H3,(H,24,25) 2 374.20932406 CNP0231280 C22H30O5 UHFFFAOYSA XHLPHOWXYLFMPQ 0.0 0 5 914 914_CNP0231280 0.0009332572713881209 0.0 InChI=1S/C22H30O5/c1-11(2)15-18(25)16-13(24)10-14-21(4,5)8-7-9-22(14,6)17(16)19(26)20(15)27-12(3)23/h11,13-14,24H,7-10H2,1-6H3 2 374.20932406 CNP0377457 C22H30O5 UHFFFAOYSA VTDIGNQWLWNQRQ 0.0 0 5 914 914_CNP0377457 0.0010669692917861559 0.0 InChI=1S/C22H30O5/c1-14(10-11-23)15(2)22(16-6-8-18(24)20(12-16)26-4)17-7-9-19(25-3)21(13-17)27-5/h6-9,12-15,22-24H,10-11H2,1-5H3 2 374.20932406 CNP0424875 C22H30O5 UHFFFAOYSA JWXWYLISMAKORK 0.0 0 5 914 914_CNP0424875 0.0008932862787108381 0.0 InChI=1S/C22H30O5/c1-9-14-21(6)16-11(2)10-20(5,27-26-16)19(21)22(14,7)17-12(3)15(23)13(4)18(24-8)25-17/h10,14,16,19H,9H2,1-8H3 2 374.20932406 CNP0434509 C22H30O5 UHFFFAOYSA UGKZRBNOJJLIPK 0.0 0 5 914 914_CNP0434509 0.0009089866449594467 1.0 InChI=1S/C31H58O14/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-23(34)41-17-20(33)18-42-30-29(40)27(38)25(36)22(45-30)19-43-31-28(39)26(37)24(35)21(16-32)44-31/h20-22,24-33,35-40H,2-19H2,1H3 1056.0;696.0;808.0;908.0;708.0 2 207.0537:[C]([C]O[C]=O)([C]O[C]([C]([C][O])[O])[O])[O];227.1997:[C]([C])[C][C][C][C][C][C][C][C][C][C]C(=O)O[C];321.119:[C]([C])[C]C(=O)O[C][C]([C]O[C]1[C]([C]([C]([C]([C][O])O1)[O])[O])[O])[O];365.1063:[C]([C]O[C]1[C]([C]([C]([C]([C]O[C]2[C]([C]([C]([C]([C])O2)[O])[O])[O])O1)[O])[O])[O])[O];611.3517:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C]C(=O)O[C][C]([C]O[C]1[C]([C]([C]([C]([C]O[C]([C]([C]([C][O])[O])[O])[O])O1)[O])[O])[O])[O] 654.3826565359999 CNP0147239 C31H58O14 207.0537:[C7H11O7]+;227.1997:[C14H26O2]+H+;321.119:[C13H22O9-H]+;365.1063:[C14H23O11-2H]+;611.3517:[C29H54O13]+H+ UHFFFAOYSA OQWOKDQAPBSVGH 262.91924348648274 207.0537_905.8;227.1997_999.0;321.119_679.3;365.1063_546.1;611.3517_772.6 5 5 1238 1238_CNP0147239 1.0 0.986801506420986 InChI=1S/C31H58O14/c1-19(2)14-12-10-8-6-4-3-5-7-9-11-13-15-41-17-20(33)18-42-30-26(38)24(36)27(28(45-30)29(39)40)44-31-25(37)23(35)22(34)21(16-32)43-31/h19-28,30-38H,3-18H2,1-2H3,(H,39,40) 708.0;796.0;808.0;1244.0;708.0 2 207.0537:[C]1([C]([C]([C](C(=O)[O])O[C]1O[C])[O])[O])[O];227.1997:[C]([C][C][C][C][C][C][C]O[C][C][O])[C][C][C][C];321.119:[C]([C])[C][C]O[C][C]([C]O[C]1[C]([C]([C]([C](C(=O)[O])O1)[O])[O])[O])[O];365.1063:[C]([C])O[C][C]([C]O[C]1[C]([C]([C]([C](C(=O)[O])O1)O[C]O[C][C][O])[O])[O])[O];611.3517:[C]([C][C][C][C][C][C][C]O[C][C]([C]O[C]1[C]([C]([C]([C](C(=O)[O])O1)O[C]([C]([C]([C][O])[O])[O])[O])[O])[O])[O])[C][C][C][C][C][C]([C])[C] 654.3826565359999 CNP0073616 C31H58O14 207.0537:[C7H10O7]+H+;227.1997:[C14H28O2-H]+;321.119:[C13H22O9-H]+;365.1063:[C14H23O11-2H]+;611.3517:[C29H54O13]+H+ UHFFFAOYSA PWFIVZRFOXSAGL 259.4491055395272 207.0537_905.8;227.1997_999.0;321.119_679.3;365.1063_546.1;611.3517_772.6 5 5 1238 1238_CNP0073616 0.013499317941304979 0.7053425476702494 InChI=1S/C38H54O9/c1-22(2)15-32(39)43-20-27-17-31-36(41)45-30-18-29(46-37(19-30)14-13-26(7)34(47-37)23(3)4)12-11-25(6)16-24(5)9-8-10-28-21-44-35(33(27)40)38(28,31)42/h8-11,15,17,23-24,26,29-31,33-35,40,42H,12-14,16,18-21H2,1-7H3 1068.0;1628.0;1072.0;1056.0 2 207.0537:C1(=[C][C]([C]=O)C2(C(=[C])[C]O[C]2[C]1[O])[O])[C];227.1997:[C]1[C][C]([C])[C]([C]([C])[C])O[C]1[C][C]([C][C][C])[O];321.119:[C]([C])=C1[C]O[C]2[C](C(=[C][C]([C]=O)C12[O])[C]OC([C]=C([C])[C])=O)[O];611.3517:[C](=[C][C]=C1[C]O[C]2[C](C(=[C][C]C12[O])[C]OC([C]=[C][C])=O)[O])[C]([C])[C]C([C])=[C][C][C]3[C][C]([C]C4([C][C][C]([C])[C]([C]([C])[C])O4)O3)[O] 654.3767833080001 CNP0080998 C38H54O9 207.0537:[C11H11O4]+;227.1997:[C14H24O2+2H]+H+;321.119:[C17H19O6+H]+H+;611.3517:[C36H51O8]+ UHFFFAOYSA BCFWVWFILFWWCQ 185.44812903229035 207.0537_905.8;227.1997_999.0;321.119_679.3;611.3517_772.6 4 5 1238 1238_CNP0080998 0.01829835256652265 0.6418642139517964 InChI=1S/C38H54O9/c1-9-22(4)33-25(7)15-16-37(47-33)19-29-18-28(46-37)14-13-24(6)32(45-35(40)21(2)3)23(5)11-10-12-27-20-43-34-31(39)26(8)17-30(36(41)44-29)38(27,34)42/h9-13,17,21,23,25,28-34,39,42H,14-16,18-20H2,1-8H3 808.0;1156.0;1056.0 2 207.0537:C1([C])=[C][C]([C]=O)C2(C(=[C])[C]O[C]2[C]1[O])[O];321.119:[C](=[C][C]=C1[C]O[C]2[C](C([C])=[C][C]([C]=O)C12[O])[O])[C]([C])[C]O[C]=O;611.3517:[C](=[C][C]=C1[C]O[C]2[C](C([C])=[C][C]C12[O])[O])[C]([C])[C](C([C])=[C][C][C]3[C][C]([C]C4([C][C][C]([C])[C](C([C])=[C])O4)O3)[O])OC([C]([C])[C])=O 654.376783308 CNP0351386 C38H54O9 207.0537:[C11H12O4-H]+;321.119:[C17H19O6+H]+H+;611.3517:[C36H51O8]+ UHFFFAOYSA XQJPRIJOJVJRFC 168.7584535532522 207.0537_905.8;321.119_679.3;611.3517_772.6 3 5 1238 1238_CNP0351386 0.01808015846027681 0.5956206058485742 InChI=1S/C38H54O9/c1-18(2)19(3)29(43)33-36(6,45)32-26(47-33)16-38(46)21-14-24(41)28-27(20-9-10-22(39)23(40)13-20)30(44)25(42)15-34(28,4)31(21)37(11-7-8-12-37)17-35(32,38)5/h9-10,13-14,18-19,25-33,39-40,42-46H,7-8,11-12,15-17H2,1-6H3 1656.0;696.0 2 207.0537:[c]1[c]c([c]c(c1[O])[O])[C]([C]C([C])=O)[C][O];611.3517:[C]1[C][C]C2([C]1)[C]C3([C])[C]4[C]([C]C3(C5=[C]C([C]([C](c6[c][c]c(c([c]6)[O])[O])[C][O])[C]([C])[C]52)=O)[O])O[C]([C]([C]([C])[C]([C])[C])[O])C4([C])[O] 654.376783308 CNP0129768 C38H54O9 207.0537:[C11H10O4]+H+;611.3517:[C36H50O8]+H+ UHFFFAOYSA IJIBUTXAEFSJLV 156.60011909466766 207.0537_905.8;611.3517_772.6 2 5 1238 1238_CNP0129768 0.011619704362236225 0.5956206058485742 InChI=1S/C38H54O9/c1-18(2)19(3)29(43)33-36(6,45)32-26(47-33)16-38(46)23-14-24(41)28-27(20-11-21(39)13-22(40)12-20)30(44)25(42)15-34(28,4)31(23)37(9-7-8-10-37)17-35(32,38)5/h11-14,18-19,25-33,39-40,42-46H,7-10,15-17H2,1-6H3 1656.0;696.0 2 207.0537:c1([c]c([c]c([c]1)[O])[O])[C]([C]C([C])=O)[C][O];611.3517:[C]1[C][C]C2([C]1)[C]C3([C])[C]4[C]([C]C3(C5=[C]C([C]([C](c6[c]c([c]c([c]6)[O])[O])[C][O])[C]([C])[C]52)=O)[O])O[C]([C]([C]([C])[C]([C])[C])[O])C4([C])[O] 654.376783308 CNP0420439 C38H54O9 207.0537:[C11H10O4]+H+;611.3517:[C36H50O8]+H+ UHFFFAOYSA WJXSBKTVPDCWAL 156.60011909466766 207.0537_905.8;611.3517_772.6 2 5 1238 1238_CNP0420439 0.011563080639920094 0.521435979430499 InChI=1S/C38H56O9/c1-32(2)21-10-15-35(5)22(34(21,4)14-11-24(32)46-30-27(41)25(39)26(40)28(47-30)29(42)43)8-9-23-36(35,6)17-19-37(31(44)45)18-16-33(3)12-7-13-38(23,37)20-33/h7,9,13,21-22,24-28,30,39-41H,8,10-12,14-20H2,1-6H3,(H,42,43)(H,44,45)/p-2 796.0;1056.0 2 207.0537:[C]1([C]([C]([C](O[C])O[C]1C(=O)[O-])[O])[O])[O];611.3517:[C]=1[C][C]2C3([C])[C][C][C](C([C])([C])[C]3[C][C]C2([C])C4([C])[C][C]C5([C][C]C([C])([C])[C][C]5C14)C(=O)[O-])O[C]6[C]([C][C]([C](C(=O)[O-])O6)[O])[O] 654.3778804678201 CNP0033270 C38H54O9-2 207.0537:[C7H9O7+H]+H+;611.3517:[C36H50O8]+H+ UHFFFAOYSA BBBLSHGQIQBVJG 137.09555323849995 207.0537_905.8;611.3517_772.6 2 5 1238 1238_CNP0033270 0.012849020690704422 0.1604984407442836 InChI=1S/C35H60O7P2/c1-29(2)15-9-16-30(3)17-10-18-31(4)19-11-20-32(5)21-12-22-33(6)23-13-24-34(7)25-14-26-35(8)27-28-41-44(39,40)42-43(36,37)38/h15,17,19,21,23,25,27H,9-14,16,18,20,22,24,26,28H2,1-8H3,(H,39,40)(H2,36,37,38) 796.0 2 365.1063:[C]([C][C]C([C])=[C][C][C]C([C])=[C][C]OP([O])(=O)OP([O])([O])=O)=[C][C] 654.38142752 CNP0083385 C35H60O7P2 365.1063:[C14H24O7P2-H]+ UHFFFAOYSA LSJLEXWXRKTZAJ 42.19812862124712 365.1063_546.1 1 5 1238 1238_CNP0083385 0.007219997857168695 1.0 InChI=1S/C23H38O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(25)19-23(26)20-27-21(2)24/h7-8,10-11,17-18,23,26H,3-6,9,12-16,19-20H2,1-2H3 696.0;1191.0;696.0;696.0;696.0;796.0;708.0;448.0;796.0 2 81.0696:[C]([C])=[C][C][C]=[C];95.0851:[C]([C])[C]=[C][C][C]=[C];109.1003:[C]([C])[C][C]=[C][C][C]=[C];123.1164:[C]([C])[C][C][C]=[C][C][C]=[C];197.0794:[C]([C])[C][C]=[C]C([C][C]([C]O[C]=O)[O])=O;223.1363:[C]([C])[C][C][C][C]=[C]C([C][C][C]OC([C])=O)=O;243.1634:[C]([C])[C][C][C][C]=[C]C([C][C]([C]OC([C])=O)[O])=O;261.1719:[C]([C])[C]=[C][C][C]=[C][C][C][C][C][C][C]=[C]C([C][C][O])=O;349.2744:[C]([C])[C][C][C]=[C][C][C]=[C][C][C][C][C][C][C]=[C]C([C][C]([C]O[C][C])[O])=O 378.277009696 CNP0188057 C23H38O4 81.0696:[C6H8]+H+;95.0851:[C7H10]+H+;109.1003:[C8H12]+H+;123.1164:[C9H14]+H+;197.0794:[C10H14O4-H]+;223.1363:[C13H19O3]+;243.1634:[C13H21O4+H]+H+;261.1719:[C17H26O2-H]+;349.2744:[C22H35O3+H]+H+ UHFFFAOYSA YLWJMUPPJKELEC 230.62324398693573 81.0696_452.2;95.0851_283.9;109.1003_362.8;123.1164_241.9;197.0794_236.6;223.1363_226.1;243.1634_210.3;261.1719_305.0;349.2744_273.4 9 22 1624 1624_CNP0188057 1.0 0.9683799701074818 InChI=1S/C23H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)27-21-22(25)20-24/h3-4,6-7,9-10,12-13,22,24-25H,2,5,8,11,14-21H2,1H3 696.0;1191.0;1160.0;348.0;348.0;612.0;908.0;348.0;796.0 2 81.0696:[C]([C])=[C][C][C]=[C];91.0542:[C](=[C])[C][C]=[C][C][C];95.0851:[C]([C])[C]=[C][C][C]=[C];109.1003:[C]([C])[C]=[C][C][C]=[C][C];123.1164:[C]([C])[C]=[C][C][C]=[C][C][C];223.1363:[C]([C])=[C][C][C][C][C][C][C]C(=O)O[C][C]([C])[O];243.1634:[C]([C])=[C][C][C][C][C][C][C]C(=O)O[C][C]([C][O])[O];261.1719:[C]([C])=[C][C][C]=[C][C][C]=[C][C][C][C][C][C][C]C(=O)O[C];349.2744:[C]([C])=[C][C][C]=[C][C][C]=[C][C][C]=[C][C][C][C][C][C][C][C]O[C][C]([C][O])[O] 378.277009696 CNP0001927 C23H38O4 81.0696:[C6H8]+H+;91.0542:[C7H9-2H]+;95.0851:[C7H11]+;109.1003:[C8H13]+;123.1164:[C9H14]+H+;223.1363:[C13H21O3-2H]+;243.1634:[C13H23O4]+;261.1719:[C17H26O2-H]+;349.2744:[C22H35O3+H]+H+ UHFFFAOYSA LWXLRBPWKGXXED 223.3309301181593 81.0696_452.2;91.0542_383.8;95.0851_283.9;109.1003_362.8;123.1164_241.9;223.1363_226.1;243.1634_210.3;261.1719_305.0;349.2744_273.4 9 22 1624 1624_CNP0001927 0.005669847779018664 0.9665504301811676 InChI=1S/C23H38O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(2)20-23(3,27-26-22)19-21(24)25/h5-10H,4,11-20H2,1-3H3,(H,24,25) 348.0;796.0;954.0;612.0;448.0;448.0;908.0;348.0;1256.0 2 81.0696:[C]([C])[C]=[C][C]=[C];91.0542:[C]([C])=[C][C]=[C][C]=[C];95.0851:[C]([C])[C]=[C][C]=[C][C];109.1003:[C]([C])[C]=[C][C]=[C][C]=[C];123.1164:[C]([C])[C]=[C][C]=[C][C]=[C][C];223.1363:[C]([C])[C][C][C][C]C1([C])[C]C([C])([C][C]=O)OO1;243.1634:[C]([C])[C][C][C][C]C1([C])[C]C([C])([C]C(=O)[O])OO1;261.1719:[C]([C])=[C][C]=[C][C]=[C][C][C][C][C][C][C][C][C][C]([C])O[O];349.2744:[C]([C])=[C][C]=[C][C]=[C][C][C][C][C][C][C][C][C][C]([C])[C]C([C])([C]C(=O)[O])[O] 378.277009696 CNP0181055 C23H38O4 81.0696:[C6H9]+;91.0542:[C7H8-H]+;95.0851:[C7H10]+H+;109.1003:[C8H11+H]+H+;123.1164:[C9H13+H]+H+;223.1363:[C13H21O3-2H]+;243.1634:[C13H23O4]+;261.1719:[C17H27O2-2H]+;349.2744:[C22H35O3+H]+H+ UHFFFAOYSA MIXTVNJOFJIRKQ 222.90899568534908 81.0696_452.2;91.0542_383.8;95.0851_283.9;109.1003_362.8;123.1164_241.9;223.1363_226.1;243.1634_210.3;261.1719_305.0;349.2744_273.4 9 22 1624 1624_CNP0181055 0.005347932925590322 0.9631399513232828 InChI=1S/C23H38O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(2)20-23(3,27-26-22)19-21(24)25-4/h6-7,9-12H,5,8,13-20H2,1-4H3 696.0;796.0;954.0;348.0;612.0;448.0;908.0;348.0;1160.0 2 81.0696:[C]([C])=[C][C][C]=[C];91.0542:[C](=[C])[C][C]=[C][C]=[C];95.0851:[C]([C])[C]=[C][C][C]=[C];109.1003:[C]([C])[C]=[C][C][C]=[C][C];123.1164:[C]([C])[C]=[C][C][C]=[C][C]=[C];223.1363:[C]([C])[C][C][C][C]C1([C])[C]C([C])([C][C]=O)OO1;243.1634:[C]([C])[C][C][C]C1([C])[C]C([C])([C]C(=O)O[C])OO1;261.1719:[C]([C])[C]=[C][C]=[C][C][C][C][C][C][C]C1([C])[C][C]([C])OO1;349.2744:[C]([C])=[C][C][C]=[C][C]=[C][C][C][C][C][C][C][C]([C])[C]C([C])([C]C(=O)O[C])[O] 378.277009696 CNP0297319 C23H38O4 81.0696:[C6H8]+H+;91.0542:[C7H8-H]+;95.0851:[C7H11]+;109.1003:[C8H12]+H+;123.1164:[C9H13+H]+H+;223.1363:[C13H21O3-2H]+;243.1634:[C13H23O4]+;261.1719:[C17H27O2-2H]+;349.2744:[C22H35O3+H]+H+ UHFFFAOYSA VQZBTDHEXDPHRH 222.12245998759488 81.0696_452.2;91.0542_383.8;95.0851_283.9;109.1003_362.8;123.1164_241.9;223.1363_226.1;243.1634_210.3;261.1719_305.0;349.2744_273.4 9 22 1624 1624_CNP0297319 0.005361966240568178 0.9511709959824192 InChI=1S/C23H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)27-22(20-24)21-25/h3-4,6-7,9-10,12-13,22,24-25H,2,5,8,11,14-21H2,1H3 696.0;1191.0;1160.0;348.0;348.0;612.0;908.0;348.0;972.0 2 81.0696:[C]([C])=[C][C][C]=[C];91.0542:[C](=[C])[C][C]=[C][C][C];95.0851:[C]([C])[C]=[C][C][C]=[C];109.1003:[C]([C])[C]=[C][C][C]=[C][C];123.1164:[C]([C])[C]=[C][C][C]=[C][C][C];223.1363:[C]([C])=[C][C][C][C][C][C][C]C(=O)O[C]([C])[C][O];243.1634:[C]([C])=[C][C][C][C][C][C][C]C(=O)O[C]([C][O])[C][O];261.1719:[C]([C])[C]=[C][C][C]=[C][C][C]=[C][C][C][C][C][C][C]C(=O)[O];349.2744:[C]([C])=[C][C][C]=[C][C][C]=[C][C][C]=[C][C][C][C][C][C][C][C]O[C]([C][O])[C][O] 378.277009696 CNP0352733 C23H38O4 81.0696:[C6H8]+H+;91.0542:[C7H9-2H]+;95.0851:[C7H11]+;109.1003:[C8H13]+;123.1164:[C9H14]+H+;223.1363:[C13H21O3-2H]+;243.1634:[C13H23O4]+;261.1719:[C17H25O2]+;349.2744:[C22H35O3+H]+H+ UHFFFAOYSA JCKNHZDBFKYTQU 219.36214067975013 81.0696_452.2;91.0542_383.8;95.0851_283.9;109.1003_362.8;123.1164_241.9;223.1363_226.1;243.1634_210.3;261.1719_305.0;349.2744_273.4 9 22 1624 1624_CNP0352733 0.005631732225253433 0.940543492865134 InChI=1S/C23H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)27-21-22(25)20-24/h6-7,9-10,12-13,15-16,22,24-25H,2-5,8,11,14,17-21H2,1H3 696.0;1191.0;1160.0;696.0;696.0;696.0;708.0;448.0;696.0 2 81.0696:[C]([C])=[C][C][C]=[C];91.0542:[C](=[C])[C][C]=[C][C][C];95.0851:[C]([C])[C]=[C][C][C]=[C];109.1003:[C]([C])[C][C]=[C][C][C]=[C];123.1164:[C]([C])[C][C][C]=[C][C][C]=[C];223.1363:[C]([C])=[C][C][C]=[C][C][C][C]C(=O)O[C][C]([C])[O];243.1634:[C]([C])=[C][C][C]=[C][C][C][C]C(=O)O[C][C]([C][O])[O];261.1719:[C]([C])=[C][C][C]=[C][C][C]=[C][C][C]=[C][C][C][C]C(=O)O[C];349.2744:[C]([C])[C][C][C]=[C][C][C]=[C][C][C]=[C][C][C]=[C][C][C][C][C]O[C][C]([C][O])[O] 378.277009696 CNP0142758 C23H38O4 81.0696:[C6H8]+H+;91.0542:[C7H9-2H]+;95.0851:[C7H10]+H+;109.1003:[C8H12]+H+;123.1164:[C9H14]+H+;223.1363:[C13H19O3]+;243.1634:[C13H21O4+H]+H+;261.1719:[C17H24O2]+H+;349.2744:[C22H35O3+H]+H+ UHFFFAOYSA DCPCOKIYJYGMDN 216.9111914353605 81.0696_452.2;91.0542_383.8;95.0851_283.9;109.1003_362.8;123.1164_241.9;223.1363_226.1;243.1634_210.3;261.1719_305.0;349.2744_273.4 9 22 1624 1624_CNP0142758 0.005471942981904688 0.9389066938859396 InChI=1S/C23H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)27-22(20-24)21-25/h6-7,9-10,12-13,15-16,22,24-25H,2-5,8,11,14,17-21H2,1H3 696.0;1191.0;1160.0;696.0;696.0;696.0;708.0;448.0;708.0 2 81.0696:[C]([C])=[C][C][C]=[C];91.0542:[C](=[C])[C][C]=[C][C][C];95.0851:[C]([C])[C]=[C][C][C]=[C];109.1003:[C]([C])[C][C]=[C][C][C]=[C];123.1164:[C]([C])[C][C][C]=[C][C][C]=[C];223.1363:[C]([C])=[C][C][C]=[C][C][C][C]C(=O)O[C]([C])[C][O];243.1634:[C]([C])=[C][C][C]=[C][C][C][C]C(=O)O[C]([C][O])[C][O];261.1719:[C]([C])[C]=[C][C][C]=[C][C][C]=[C][C][C]=[C][C][C][C]C(=O)[O];349.2744:[C]([C])[C][C][C]=[C][C][C]=[C][C][C]=[C][C][C]=[C][C][C][C][C]O[C]([C][O])[C][O] 378.277009696 CNP0288883 C23H38O4 81.0696:[C6H8]+H+;91.0542:[C7H9-2H]+;95.0851:[C7H10]+H+;109.1003:[C8H12]+H+;123.1164:[C9H14]+H+;223.1363:[C13H19O3]+;243.1634:[C13H21O4+H]+H+;261.1719:[C17H24O2]+H+;349.2744:[C22H35O3+H]+H+ UHFFFAOYSA RCRCTBLIHCHWDZ 216.53370754502424 81.0696_452.2;91.0542_383.8;95.0851_283.9;109.1003_362.8;123.1164_241.9;223.1363_226.1;243.1634_210.3;261.1719_305.0;349.2744_273.4 9 22 1624 1624_CNP0288883 0.005469715324988521 0.931322501448426 InChI=1S/C23H38O4/c1-14(2)15-8-9-22(3)10-11-23(4)17(20(15)22)13-18(25-5)16(12-19(23)24)21(26-6)27-7/h12,14,17-19,21,24H,8-11,13H2,1-7H3 1144.0;696.0;1244.0;1144.0;1144.0;696.0;1156.0;696.0;696.0 2 81.0696:[C]1[C][C]=[C][C]1[C];91.0542:[C]1[C][C]=[C]C1([C])[C];95.0851:[C]1[C][C]=[C]C1([C])[C];109.1003:[C]1[C]C([C][C])=[C][C]1[C];123.1164:[C]1[C]C([C]([C])[C])=[C][C]1[C];223.1363:C1(=[C][C]C([C])([C])[C][C][C]1O[C])[C](O[C])O[C];243.1634:C1(=[C][C](C([C])([C])[C][C][C]1O[C])[O])[C](O[C])O[C];261.1719:[C]1[C][C]=C2[C]3[C][C]([C]=[C][C](C3([C])[C][C]C12[C])[O])O[C];349.2744:[C]1[C]C([C]([C])[C])=C2[C]([C][C](C(=[C])[C](O[C])O[C])O[C])[C]([C])[C][C]C12[C] 378.277009696 CNP0071501 C23H38O4 81.0696:[C6H7+H]+H+;91.0542:[C7H9-2H]+;95.0851:[C7H9+H]+H+;109.1003:[C8H11+H]+H+;123.1164:[C9H14]+H+;223.1363:[C13H20O3-H]+;243.1634:[C13H22O4]+H+;261.1719:[C17H24O2]+H+;349.2744:[C22H36O3]+H+ UHFFFAOYSA HKKOLWQOYBQKEY 214.78461648206363 81.0696_452.2;91.0542_383.8;95.0851_283.9;109.1003_362.8;123.1164_241.9;223.1363_226.1;243.1634_210.3;261.1719_305.0;349.2744_273.4 9 22 1624 1624_CNP0071501 0.005332166429987512 0.9257570330833498 InChI=1S/C23H38O4/c1-15-9-14-23(5)16(2)7-6-8-19(23)18(15)10-12-22(4)13-11-20(26-27-22)17(3)21(24)25/h15,17-20H,2,6-14H2,1,3-5H3,(H,24,25) 1244.0;954.0;1244.0;1144.0;696.0;696.0;1244.0;1156.0;696.0;1244.0 2 81.0696:[C][C][C]([C])[C][C];91.0542:[C]1[C][C][C][C]C1=[C];95.0851:[C]1[C][C][C][C]C1=[C];109.1003:[C]1[C][C][C][C]([C])C1=[C];123.1164:[C]1[C][C][C]C([C])([C])C1=[C];197.0794:[C]([C][C])C1([C])[C][C][C]([C]C(=O)[O])OO1;223.1363:[C]([C][C][C][C])C1([C])[C][C][C]([C]([C])[C]=O)OO1;243.1634:[C]([C][C][C][C])C1([C])[C][C][C]([C]([C])C(=O)[O])OO1;261.1719:[C]1[C][C][C]([C][C][C]C2([C])[C][C][C]OO2)C([C])([C])C1=[C];349.2744:[C]1[C][C][C]2[C]([C][C]C([C])([C][C][C][C]([C])C(=O)[O])[O])[C][C][C]C2([C])C1=[C] 378.277009696 CNP0078172 C23H38O4 81.0696:[C6H11-2H]+;91.0542:[C7H9-2H]+;95.0851:[C7H9+H]+H+;109.1003:[C8H12]+H+;123.1164:[C9H14]+H+;197.0794:[C10H15O4-2H]+;223.1363:[C13H20O3-H]+;243.1634:[C13H22O4]+H+;261.1719:[C17H27O2-2H]+;349.2744:[C22H35O3+H]+H+ UHFFFAOYSA VRMMLZKUQZCNHU 213.5010901134031 81.0696_452.2;91.0542_383.8;95.0851_283.9;109.1003_362.8;123.1164_241.9;197.0794_236.6;223.1363_226.1;243.1634_210.3;261.1719_305.0;349.2744_273.4 10 22 1624 1624_CNP0078172 0.0052464354425935285 0.9182079672833244 InChI=1S/C23H38O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22(24)20(26-2)18-21(27-3)23(19)25/h7-8,18,24-25H,4-6,9-17H2,1-3H3 796.0;920.0;796.0;796.0;796.0;348.0;808.0;1772.0;1772.0 2 81.0696:[C]([C])[C][C]=[C][C];95.0851:[C]([C])[C][C]=[C][C][C];109.1003:[C]([C])[C][C]=[C][C][C][C];123.1164:[C]([C])[C][C]=[C][C][C][C][C];197.0794:[C]([C])c1c(c([c]c(c1[O])O[C])O[C])[O];223.1363:[C]([C])[C][C][C][C]c1c([c][c]c(c1[O])O[C])[O];243.1634:[C]([C])[C][C][C][C]c(c([c]O[C])[O])c([c]O[C])[O];261.1719:[C]([C])=[C][C][C][C][C][C][C][C][C][C][c]c(c([c])O[C])[O];349.2744:[C]([C])[C][C][C]=[C][C][C][C][C][C][C][C][C][C]c1[c]c([c]c(c1[O])O[C])[O] 378.277009696 CNP0414351 C23H38O4 81.0696:[C6H10-H]+;95.0851:[C7H12-H]+;109.1003:[C8H14-H]+;123.1164:[C9H16-H]+;197.0794:[C10H13O4]+;223.1363:[C13H17O3+H]+H+;243.1634:[C13H20O4+2H]+H+;261.1719:[C17H27O2-2H]+;349.2744:[C22H34O3+2H]+H+ UHFFFAOYSA OTPSEYOSRIUHQM 211.76010006953047 81.0696_452.2;95.0851_283.9;109.1003_362.8;123.1164_241.9;197.0794_236.6;223.1363_226.1;243.1634_210.3;261.1719_305.0;349.2744_273.4 9 22 1624 1624_CNP0414351 0.005065413942884641 0.914659299598649 InChI=1S/C23H38O4/c1-16(13-21(26)27-15-19(25)14-24)9-11-22(4)18(3)10-12-23(5)17(2)7-6-8-20(22)23/h13,18-20,24-25H,2,6-12,14-15H2,1,3-5H3 1244.0;1172.0;1244.0;1044.0;696.0;696.0;1244.0;1144.0;696.0;1044.0 2 81.0696:[C]([C])([C])[C]([C])[C];91.0542:[C]1[C][C][C][C]C1=[C];95.0851:[C]([C]C([C])=[C])[C][C];109.1003:[C]1[C][C][C][C]([C])C1=[C];123.1164:[C]1[C][C][C]C([C])([C])C1=[C];197.0794:[C]([C][C]=[C]C(=O)O[C][C]([C][O])[O])[C][C];223.1363:[C]([C]C([C])=[C]C(=O)O[C][C][O])[C]([C])[C]([C])[C];243.1634:[C]([C]C([C])=[C]C(=O)O[C][C]([C][O])[O])[C]([C])[C][C];261.1719:[C]1[C][C][C]([C]([C])[C][C]C([C])=[C]C(=O)O[C])[C]([C])C1=[C];349.2744:[C]1[C][C][C]2C([C])([C][C]C([C])=[C]C(=O)O[C][C]([C])[O])[C]([C])[C][C]C2([C])[C]1 378.277009696 CNP0282624 C23H38O4 81.0696:[C6H11-2H]+;91.0542:[C7H9-2H]+;95.0851:[C7H11]+;109.1003:[C8H12]+H+;123.1164:[C9H14]+H+;197.0794:[C10H15O4-2H]+;223.1363:[C13H20O3-H]+;243.1634:[C13H22O4]+H+;261.1719:[C17H25O2]+;349.2744:[C22H34O3+2H]+H+ UHFFFAOYSA RQBXWYHQAREDEF 210.94169481625897 81.0696_452.2;91.0542_383.8;95.0851_283.9;109.1003_362.8;123.1164_241.9;197.0794_236.6;223.1363_226.1;243.1634_210.3;261.1719_305.0;349.2744_273.4 10 22 1624 1624_CNP0282624 0.005357291692728834 0.9137536670704304 InChI=1S/C23H38O4/c1-16(13-21(26)27-19(14-24)15-25)9-11-22(4)18(3)10-12-23(5)17(2)7-6-8-20(22)23/h13,18-20,24-25H,2,6-12,14-15H2,1,3-5H3 1244.0;1172.0;1244.0;1044.0;696.0;696.0;1244.0;1144.0;696.0;1056.0 2 81.0696:[C]([C])([C])[C]([C])[C];91.0542:[C]1[C][C][C][C]C1=[C];95.0851:[C]([C]C([C])=[C])[C][C];109.1003:[C]1[C][C][C][C]([C])C1=[C];123.1164:[C]1[C][C][C]C([C])([C])C1=[C];197.0794:[C]([C][C]=[C]C(=O)O[C]([C][O])[C][O])[C][C];223.1363:[C]([C]C([C])=[C]C(=O)O[C][C][O])[C]([C])[C]([C])[C];243.1634:[C]([C]C([C])=[C]C(=O)O[C]([C][O])[C][O])[C]([C])[C][C];261.1719:[C]1[C][C][C]([C]([C])[C][C]C([C])=[C]C(=O)[O])C([C])([C])C1=[C];349.2744:[C]1[C][C][C]2C([C])([C][C]C([C])=[C]C(=O)O[C]([C])[C][O])[C]([C])[C][C]C2([C])[C]1 378.277009696 CNP0295896 C23H38O4 81.0696:[C6H11-2H]+;91.0542:[C7H9-2H]+;95.0851:[C7H11]+;109.1003:[C8H12]+H+;123.1164:[C9H14]+H+;197.0794:[C10H15O4-2H]+;223.1363:[C13H20O3-H]+;243.1634:[C13H22O4]+H+;261.1719:[C17H25O2]+;349.2744:[C22H34O3+2H]+H+ UHFFFAOYSA VEDMLVJKGIUJRR 210.7328349047411 81.0696_452.2;91.0542_383.8;95.0851_283.9;109.1003_362.8;123.1164_241.9;197.0794_236.6;223.1363_226.1;243.1634_210.3;261.1719_305.0;349.2744_273.4 10 22 1624 1624_CNP0295896 0.0053471343585024585 0.8836198738238762 InChI=1S/C23H38O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(2)19-23(3)20(26-27-22)18-21(24)25-23/h6-9,20H,4-5,10-19H2,1-3H3 696.0;808.0;348.0;348.0;348.0;796.0;1054.0;448.0 2 81.0696:[C]([C])[C]=[C][C]=[C];95.0851:[C]([C])[C][C]=[C][C]=[C];109.1003:[C]([C])[C][C]=[C][C]=[C][C];123.1164:[C]([C])[C][C]=[C][C]=[C][C][C];197.0794:[C]([C])[C][C]1[C]C2([C])[C]([C]C(=O)O2)OO1;223.1363:[C]([C])[C][C][C]C([C])([C]C1([C])[C][C]C(=O)O1)[O];243.1634:[C]([C])[C][C][C]C1([C])[C]C2([C])[C]([C]C(=O)O2)OO1;349.2744:[C]([C])[C][C]=[C][C]=[C][C][C][C][C][C][C][C][C]C1([C])[C]C([C])([C]([C])OO1)[O] 378.277009696 CNP0122270 C23H38O4 81.0696:[C6H8]+H+;95.0851:[C7H11]+;109.1003:[C8H13]+;123.1164:[C9H15]+;197.0794:[C10H14O4-H]+;223.1363:[C13H21O3-2H]+;243.1634:[C13H21O4+H]+H+;349.2744:[C22H38O3-H]+ UHFFFAOYSA GMLLVOJRMHMDIV 203.7832817525892 81.0696_452.2;95.0851_283.9;109.1003_362.8;123.1164_241.9;197.0794_236.6;223.1363_226.1;243.1634_210.3;349.2744_273.4 8 22 1624 1624_CNP0122270 0.005112896427603444 0.8546582534127314 InChI=1S/C23H38O4/c1-5-6-15-23(3,4)21(25)14-13-19-18(17(2)16-20(19)24)11-9-7-8-10-12-22(26)27/h7,9,13-14,18-21,24-25H,2,5-6,8,10-12,15-16H2,1,3-4H3,(H,26,27) 696.0;696.0;1244.0;1044.0;908.0;1072.0;348.0;796.0 2 81.0696:[C]([C]=[C][C])[C][C];91.0542:[C](=[C])[C][C]C(=[C])[C];95.0851:[C]([C]=[C][C][C])[C][C];109.1003:[C]([C])[C][C]C([C])([C])[C];123.1164:[C]([C])[C][C]C([C])([C])[C][C];223.1363:[C]([C]=[C][C][C]1C(=[C])[C][C]([C]1)[O])[C][C]C(=O)[O];261.1719:[C](=[C])[C][C]1C(=[C])[C][C]([C]1[C]=[C][C](C([C])([C])[C][C])[O])[O];349.2744:[C]([C])[C][C]C([C])([C])[C]([C]=[C][C][C]([C][C]=[C][C][C][C]C(=O)[O])C(=[C])[C])[O] 378.277009696 CNP0340669 C23H38O4 81.0696:[C6H9]+;91.0542:[C7H9-2H]+;95.0851:[C7H10]+H+;109.1003:[C8H15-2H]+;123.1164:[C9H16-H]+;223.1363:[C13H19O3]+;261.1719:[C17H26O2-H]+;349.2744:[C22H36O3]+H+ UHFFFAOYSA WMLGLMGSFIXSGO 197.1040589022527 81.0696_452.2;91.0542_383.8;95.0851_283.9;109.1003_362.8;123.1164_241.9;223.1363_226.1;261.1719_305.0;349.2744_273.4 8 22 1624 1624_CNP0340669 0.005154751260122352 0.8272762397941965 InChI=1S/C23H38O4/c1-15-7-8-18-22(4)11-6-10-21(2,3)17(22)9-12-23(18,5)19(15)20(26)27-14-16(25)13-24/h7,16-19,24-25H,6,8-14H2,1-5H3 1492.0;1191.0;1392.0;1044.0;796.0;1856.0;1044.0;1256.0;1044.0 2 81.0696:[C]([C])[C]([C])[C][C];95.0851:[C]([C]=[C][C])[C][C][C];109.1003:[C]1[C][C][C]([C])[C][C]1[C];123.1164:[C]1[C][C][C]([C])[C]C1([C])[C];197.0794:[C]([C])[C](C(=O)O[C][C]([C][O])[O])[C]([C])[C];223.1363:[C]1[C]=C([C])[C](C(=O)O[C][C][O])C([C])([C][C])[C]1;243.1634:[C]1[C]=C([C])[C]([C]=O)C2([C])[C][C][C]C([C])([C][C][C])[C]12;261.1719:[C]1[C]=C([C])[C](C(=O)O[C])C2([C])[C][C][C]C([C])([C][C])[C]12;349.2744:[C]1[C]=[C][C]([C]O[C][C]([C][O])[O])C2([C])[C][C][C]3C([C])([C])[C][C][C]C3([C])[C]12 378.277009696 CNP0216730 C23H38O4 81.0696:[C6H10-H]+;95.0851:[C7H10]+H+;109.1003:[C8H13]+;123.1164:[C9H16-H]+;197.0794:[C10H15O4-2H]+;223.1363:[C13H19O3]+;243.1634:[C17H25O-2H]+;261.1719:[C17H25O2]+;349.2744:[C22H35O3+H]+H+ UHFFFAOYSA MWAJABGHRMTDDP 190.7891300946517 81.0696_452.2;95.0851_283.9;109.1003_362.8;123.1164_241.9;197.0794_236.6;223.1363_226.1;243.1634_210.3;261.1719_305.0;349.2744_273.4 9 22 1624 1624_CNP0216730 0.005241303686724476 0.8226748123495762 InChI=1S/C23H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-18-20(24)22(26)23(27)21(19)25/h18,26-27H,2-17H2,1H3 1044.0;796.0;1044.0;1044.0;1044.0;448.0;1044.0;1244.0 2 81.0696:[C]([C])[C][C][C]=[C];95.0851:[C]([C])[C][C][C][C]=[C];109.1003:[C]([C])[C][C][C][C][C]=[C];123.1164:[C]([C])[C][C][C][C][C][C]=[C];197.0794:[C]([C])[C][C]C1=[C]C(C(=C(C1=O)[O])[O])=O;223.1363:[C]([C])[C][C][C][C][C][C]C(=[C])C(C(=[C][O])[O])=O;261.1719:[C]([C])[C][C][C][C][C][C][C][C][C][C][C]C(=[C][C]=O)[C]=O;349.2744:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]C(=[C])C(C(=[C][O])[O])=O 378.277009696 CNP0199477 C23H38O4 81.0696:[C6H9]+;95.0851:[C7H11]+;109.1003:[C8H13]+;123.1164:[C9H15]+;197.0794:[C10H11O4+H]+H+;223.1363:[C13H19O3]+;261.1719:[C17H27O2-2H]+;349.2744:[C22H38O3-H]+ UHFFFAOYSA OQACHSQOSJXQFV 189.7279339704029 81.0696_452.2;95.0851_283.9;109.1003_362.8;123.1164_241.9;197.0794_236.6;223.1363_226.1;261.1719_305.0;349.2744_273.4 8 22 1624 1624_CNP0199477 0.00507305482736777 0.8160856200292672 InChI=1S/C23H38O4/c1-19(2)10-7-11-22(6)16(19)9-8-15(24)18-21(5,12-13-23(18,22)25)17-14-26-20(3,4)27-17/h16-18,25H,7-14H2,1-6H3 1516.0;708.0;1592.0;1044.0;796.0;1516.0;1056.0;796.0 2 81.0696:[C][C][C]([C])[C][C];95.0851:[C]([C][C])C([C])([C])[C];109.1003:[C]1[C][C][C]([C])[C][C]1[C];123.1164:[C]1[C][C][C]([C])[C]C1([C])[C];197.0794:[C]1[C]C([C])([C]([C][O])[O])[C](C([C])=O)[C]1[O];223.1363:[C]1[C]C([C])([C]2[C]OC([C])([C])O2)[C](C([C])=O)[C]1;261.1719:[C]1[C]C([C]2[C]([C])[C][C]C2(C3([C])[C][C][C][C]([C])[C]13)[O])=O;349.2744:[C]1[C]C([C]2C([C])([C][C]C2(C3([C])[C][C][C]C([C])([C])[C]13)[O])[C]O[C]([C])[C])=O 378.277009696 CNP0201264 C23H38O4 81.0696:[C6H10-H]+;95.0851:[C7H13-2H]+;109.1003:[C8H13]+;123.1164:[C9H16-H]+;197.0794:[C10H14O4-H]+;223.1363:[C13H18O3]+H+;261.1719:[C17H26O2-H]+;349.2744:[C22H36O3]+H+ UHFFFAOYSA OGGVNSPJFFMXQJ 188.20831306223943 81.0696_452.2;95.0851_283.9;109.1003_362.8;123.1164_241.9;197.0794_236.6;223.1363_226.1;261.1719_305.0;349.2744_273.4 8 22 1624 1624_CNP0201264 0.004981559726895146 0.8089893980001688 InChI=1S/C23H38O4/c1-5-6-15-23(3,4)21(25)14-13-18-17(2)16-20(24)19(18)11-9-7-8-10-12-22(26)27/h7,9,13-14,17-19,21,25H,5-6,8,10-12,15-16H2,1-4H3,(H,26,27) 696.0;796.0;1044.0;908.0;1072.0;348.0;796.0 2 81.0696:[C]([C]=[C][C])[C][C];95.0851:[C]([C]=[C][C][C])[C][C];109.1003:[C]([C])[C][C]C([C])([C])[C];123.1164:[C]([C])[C][C]C([C])([C])[C][C];223.1363:[C]([C]=[C][C][C]1[C][C]([C])[C]C1=O)[C][C]C(=O)[O];261.1719:[C](=[C])[C][C]1[C]([C]=[C][C](C([C])([C])[C][C])[O])[C]([C])[C]C1=O;349.2744:[C]([C])[C][C]C([C])([C])[C]([C]=[C][C]([C]([C])[C])[C][C][C]=[C][C][C][C]C(=O)[O])[O] 378.277009696 CNP0391151 C23H38O4 81.0696:[C6H9]+;95.0851:[C7H10]+H+;109.1003:[C8H15-2H]+;123.1164:[C9H16-H]+;223.1363:[C13H19O3]+;261.1719:[C17H26O2-H]+;349.2744:[C22H38O3-H]+ UHFFFAOYSA OOAHNJDZICJECC 186.5717593178372 81.0696_452.2;95.0851_283.9;109.1003_362.8;123.1164_241.9;223.1363_226.1;261.1719_305.0;349.2744_273.4 7 22 1624 1624_CNP0391151 0.005082532676651515 0.8040927528319973 InChI=1S/C23H38O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-17-21(25)18-22(26)23(20)27-19(2)24/h17-18,25-26H,3-16H2,1-2H3 1572.0;1191.0;1572.0;1572.0;1572.0;448.0;708.0;808.0 2 81.0696:[C]([C])[C][C][c][c];95.0851:[C]([C])[C][C][C][c][c];109.1003:[C]([C])[C][C][C][C][c][c];123.1164:[C]([C])[C][C][C][C][C][c][c];197.0794:[C]([C])c1[c]c([c]c(c1OC([C])=O)[O])[O];223.1363:[C]([C])[C][C][C][C][C]c1[c]c([c]c(c1[O])[O])[O];261.1719:[C]([C])[C][C][C][C][C][C][C][C][C]c1[c]c([c]c([c]1)[O])[O];349.2744:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C]c1[c]c([c]c(c1O[C][C])[O])[O] 378.277009696 CNP0283288 C23H38O4 81.0696:[C6H9]+;95.0851:[C7H11]+;109.1003:[C8H13]+;123.1164:[C9H15]+;197.0794:[C10H11O4+H]+H+;223.1363:[C13H18O3]+H+;261.1719:[C17H26O2-H]+;349.2744:[C22H35O3+H]+H+ UHFFFAOYSA DHSHIDBWARFSDH 185.4424791245005 81.0696_452.2;95.0851_283.9;109.1003_362.8;123.1164_241.9;197.0794_236.6;223.1363_226.1;261.1719_305.0;349.2744_273.4 8 22 1624 1624_CNP0283288 0.004757311618477414 0.7903395378828189 InChI=1S/C23H38O4/c1-17(2)14-12-10-8-6-4-5-7-9-11-13-15-19-18(3)20(24)16-21(25)22(19)23(26)27/h16-17,24-25H,4-15H2,1-3H3,(H,26,27) 1572.0;1191.0;1572.0;1572.0;1572.0;448.0;1191.0;696.0 2 81.0696:[C]([C])[C][c][c][C];95.0851:[C]([C])[C][C][c][c][C];109.1003:[C]([C])[C][C][C][c][c][C];123.1164:[C]([C])[C][C][C][C][c][c][C];197.0794:[C]([C])c1c([C])c([c]c(c1C(=O)[O])[O])[O];223.1363:[C]([C])[C][C][C]c1c([C])c([c]c(c1[C][O])[O])[O];261.1719:[C]([C][C][C][C])[C][C][C][C][C]c1c([C])c([c]c([c]1)[O])[O];349.2744:[C]([C][C][C][C][C][C][C][C])[C][C][C][C][C]c1c([C])c([c]c(c1[C][O])[O])[O] 378.277009696 CNP0092306 C23H38O4 81.0696:[C6H9]+;95.0851:[C7H11]+;109.1003:[C8H13]+;123.1164:[C9H15]+;197.0794:[C10H11O4+H]+H+;223.1363:[C13H17O3+H]+H+;261.1719:[C17H25O2]+;349.2744:[C22H35O3+H]+H+ UHFFFAOYSA SHGANJUZWKBSPW 182.27066807767136 81.0696_452.2;95.0851_283.9;109.1003_362.8;123.1164_241.9;197.0794_236.6;223.1363_226.1;261.1719_305.0;349.2744_273.4 8 22 1624 1624_CNP0092306 0.0047027454699943416 0.7894951251619771 InChI=1S/C23H38O4/c1-20(2)26-13-19(27-20)21(3)9-8-17-15(10-21)6-7-18-22(4,14-24)11-16(25)12-23(17,18)5/h10,16-19,24-25H,6-9,11-14H2,1-5H3 1492.0;696.0;1244.0;1144.0;1144.0;1144.0;896.0;796.0 2 81.0696:[C][C][C][C]([C])[C];91.0542:[C]1[C][C][C]=[C][C]1[C];95.0851:[C]1[C][C][C]=[C][C]1[C];109.1003:[C]1[C][C]C([C])=[C][C]1[C];123.1164:[C][C]C1=[C][C]([C])[C][C][C]1;243.1634:[C]1[C]C2=[C][C]([C])[C][C][C]2C3([C])[C][C]([C][C]([C])[C]13)[O];261.1719:[C]1[C]C2=[C]C([C])([C][C][C]2[C]([C])[C]1)[C]3[C]OC([C])([C])O3;349.2744:[C]1[C]C2=[C]C([C])([C][C][C]2C([C])([C])[C]1C([C])([C])[C][O])[C]3[C]OC([C])([C])O3 378.277009696 CNP0327739 C23H38O4 81.0696:[C6H10-H]+;91.0542:[C7H9-2H]+;95.0851:[C7H9+H]+H+;109.1003:[C8H11+H]+H+;123.1164:[C9H13+H]+H+;243.1634:[C17H25O-2H]+;261.1719:[C17H26O2-H]+;349.2744:[C22H36O3]+H+ UHFFFAOYSA RFVIIASIYASSNN 182.075926876727 81.0696_452.2;91.0542_383.8;95.0851_283.9;109.1003_362.8;123.1164_241.9;243.1634_210.3;261.1719_305.0;349.2744_273.4 8 22 1624 1624_CNP0327739 0.00497764707179962 0.7796196644864786 InChI=1S/C23H38O4/c1-15(13-21(25)26-7)9-10-18-16(2)19(27-17(3)24)14-20-22(4,5)11-8-12-23(18,20)6/h15,18-20H,2,8-14H2,1,3-7H3 1244.0;1191.0;1044.0;1044.0;796.0;1056.0;1508.0;796.0 2 81.0696:[C]([C][C]([C])[C])[C];95.0851:[C]([C][C][C])[C][C]=[C];109.1003:[C]([C][C]([C])[C])[C][C]=[C];123.1164:[C]1[C][C][C]([C])[C]C1([C])[C];223.1363:[C]([C][C]([C])[C][C]=O)[C]C(=[C])[C]([C])OC([C])=O;243.1634:[C]([C][C]([C])[C]C(=O)O[C])[C][C][C]([C])OC([C])=O;261.1719:[C]([C])[C]1C(=[C])[C]([C][C]2C([C])([C])[C][C][C]C12[C])O[C]=O;349.2744:[C]([C][C][C]C(=O)O[C])[C]1C(=[C])[C]([C][C]2C([C])([C])[C][C][C]C12[C])O[C][C] 378.277009696 CNP0223602 C23H38O4 81.0696:[C6H11-2H]+;95.0851:[C7H11]+;109.1003:[C8H13]+;123.1164:[C9H16-H]+;223.1363:[C13H18O3]+H+;243.1634:[C13H20O4+2H]+H+;261.1719:[C17H26O2-H]+;349.2744:[C22H35O3+H]+H+ UHFFFAOYSA VHMIIIFRUKPDAB 179.79841609987812 81.0696_452.2;95.0851_283.9;109.1003_362.8;123.1164_241.9;223.1363_226.1;243.1634_210.3;261.1719_305.0;349.2744_273.4 8 22 1624 1624_CNP0223602 0.005141190894997953 0.7725656965499376 InChI=1S/C23H38O4/c1-7-25-17-13-22(14-26-17)11-12-23(27-22)16(3)18(24)15(2)19-20(4,5)9-8-10-21(19,23)6/h15-17,19H,7-14H2,1-6H3 708.0;1592.0;1044.0;796.0;1056.0;1404.0;1044.0 2 95.0851:[C]([C])[C]C([C])([C])[C];109.1003:[C]1[C][C][C]([C])[C][C]1[C];123.1164:[C]1[C][C][C]([C])[C]C1([C])[C];197.0794:[C]1[C]C2([C][C]([O])O[C]2)O[C]1[C]([C])[C]=O;223.1363:[C]1[C][C]([C][O])OC12[C]([C])C([C]([C])[C][C]2[C])=O;261.1719:[C]1[C][C]C2([C])[C]([C]C([C]([C])C32[C][C][C]O3)=O)C1([C])[C];349.2744:[C]([C])O[C][C][C]1[C][C]C2([C]([C])C([C]([C])[C]3C([C])([C])[C][C][C]C32[C])=O)O1 378.277009696 CNP0193360 C23H38O4 95.0851:[C7H13-2H]+;109.1003:[C8H13]+;123.1164:[C9H16-H]+;197.0794:[C10H13O4]+;223.1363:[C13H18O3]+H+;261.1719:[C17H25O2]+;349.2744:[C22H36O3]+H+ UHFFFAOYSA PIERVVMAODGPOO 178.1716071313732 95.0851_283.9;109.1003_362.8;123.1164_241.9;197.0794_236.6;223.1363_226.1;261.1719_305.0;349.2744_273.4 7 22 1624 1624_CNP0193360 0.004827968386667832 0.7700804426062562 InChI=1S/C23H38O4/c1-16(13-21(26)27-15-18(25)14-24)7-9-19-17(2)8-10-20-22(3,4)11-6-12-23(19,20)5/h13,18-20,24-25H,2,6-12,14-15H2,1,3-5H3 1044.0;1172.0;1044.0;1044.0;796.0;1044.0;1256.0;1044.0 2 81.0696:[C][C]C(=[C])[C][C];95.0851:[C]([C])[C]C(=[C])[C][C];109.1003:[C]([C][C]=[C])[C][C]([C])[C];123.1164:[C]1[C][C][C]([C])[C]C1([C])[C];223.1363:[C]([C]C([C])=[C]C(=O)O[C][C][O])[C]C(=[C])[C][C];243.1634:[C]([C]C([C])=[C][C]=O)[C]1C(=[C])[C][C][C]C1([C])[C][C][C];261.1719:[C]([C]C([C])=[C]C(=O)O[C])[C]1C(=[C])[C][C][C]C1([C])[C][C];349.2744:[C]([C]C([C])=[C]C(=O)O[C][C]([C])[O])[C]1[C][C][C][C]2C([C])([C])[C][C][C]C12[C] 378.277009696 CNP0104136 C23H38O4 81.0696:[C6H9]+;95.0851:[C7H11]+;109.1003:[C8H13]+;123.1164:[C9H16-H]+;223.1363:[C13H19O3]+;243.1634:[C17H25O-2H]+;261.1719:[C17H25O2]+;349.2744:[C22H34O3+2H]+H+ UHFFFAOYSA VBKSFYCGSRJRKA 177.5984498047501 81.0696_452.2;95.0851_283.9;109.1003_362.8;123.1164_241.9;223.1363_226.1;243.1634_210.3;261.1719_305.0;349.2744_273.4 8 22 1624 1624_CNP0104136 0.004969208899343359 0.7691748100780377 InChI=1S/C23H38O4/c1-16(13-21(26)27-18(14-24)15-25)7-9-19-17(2)8-10-20-22(3,4)11-6-12-23(19,20)5/h13,18-20,24-25H,2,6-12,14-15H2,1,3-5H3 1044.0;1172.0;1044.0;1044.0;796.0;1044.0;1256.0;1056.0 2 81.0696:[C][C]C(=[C])[C][C];95.0851:[C]([C])[C]C(=[C])[C][C];109.1003:[C]([C][C]=[C])[C][C]([C])[C];123.1164:[C]1[C][C][C]([C])[C]C1([C])[C];223.1363:[C]([C]C([C])=[C]C(=O)O[C][C][O])[C]C(=[C])[C][C];243.1634:[C]([C]C([C])=[C][C]=O)[C]1C(=[C])[C][C][C]C1([C])[C][C][C];261.1719:[C]([C]C([C])=[C]C(=O)[O])[C]1C(=[C])[C][C][C]C1([C])[C][C][C];349.2744:[C]([C]C([C])=[C]C(=O)O[C]([C])[C][O])[C]1[C][C][C][C]2C([C])([C])[C][C][C]C12[C] 378.277009696 CNP0391784 C23H38O4 81.0696:[C6H9]+;95.0851:[C7H11]+;109.1003:[C8H13]+;123.1164:[C9H16-H]+;223.1363:[C13H19O3]+;243.1634:[C17H25O-2H]+;261.1719:[C17H25O2]+;349.2744:[C22H34O3+2H]+H+ UHFFFAOYSA CLHDCEGKGVHSTC 177.38958989323223 81.0696_452.2;95.0851_283.9;109.1003_362.8;123.1164_241.9;223.1363_226.1;243.1634_210.3;261.1719_305.0;349.2744_273.4 8 22 1624 1624_CNP0391784 0.004959376591277317 0.7616461875814429 InChI=1S/C19H34N6O2/c1-27-14-6-12-24(19(26)9-5-13-25-16-20-21-22-25)15-17-7-4-11-23-10-3-2-8-18(17)23/h16-18H,2-15H2,1H3 918.0;665.0;958.0;2122.0;1213.0 2 195.1225:[C]([C][C]n1[c]nnn1)C([N][C][C][C])=O;223.1363:[C]([C][C])[C][C][N]C([C][C][C]n1[c]nnn1)=O;243.1634:[C]([C][C]nnn[n])C(N([C][C][C]O[C])[C][C])=O;261.1719:[C]([C][C])[C][C]N([C][C][C])C([C][C][C]n1[c]nnn1)=O;349.2744:[C]1[C][C][C]2[C]([C][C][C]N2[C]1)[C]N([C][C][C]O[C])C([C][C][C]n[c][n])=O 378.2743243280001 CNP0393153 C19H34N6O2 195.1225:[C8H12N5O]+H+;223.1363:[C10H16N5O]+H+;243.1634:[C10H18N5O2+2H]+H+;261.1719:[C13H21N5O-2H]+;349.2744:[C19H34N4O2-H]+ UHFFFAOYSA UGWBUAAGNNFKJR 175.65331455031452 195.1225_299.7;223.1363_226.1;243.1634_210.3;261.1719_305.0;349.2744_273.4 5 22 1624 1624_CNP0393153 0.0046280367813555864 0.7615208177979026 InChI=1S/C23H38O4/c1-15(2)21(26)27-14-16(3)8-10-18-17(20(24)25)9-11-19-22(4,5)12-7-13-23(18,19)6/h9,15-16,18-19H,7-8,10-14H2,1-6H3,(H,24,25) 1256.0;1191.0;1592.0;1044.0;796.0;1044.0;1056.0;796.0 2 81.0696:[C]([C][C]([C])[C])[C];95.0851:[C]([C][C])C([C])([C])[C];109.1003:[C]1[C][C][C]([C])[C][C]1[C];123.1164:[C]1[C][C][C]([C])[C]C1([C])[C];197.0794:[C]([C][C]([C])[C]O[C]=O)[C]C(=[C])C(=O)[O];223.1363:[C]([C][C]([C])[C]OC([C]([C])[C])=O)[C]C(=[C])[C]=O;261.1719:[C]([C][C])[C]1C(=[C][C][C]2C([C])([C])[C][C][C]C12[C])C(=O)[O];349.2744:[C]([C][C]([C])[C]OC([C][C])=O)[C]1C(=[C][C][C]2C([C])([C])[C][C][C]C12[C])[C][O] 378.277009696 CNP0323283 C23H38O4 81.0696:[C6H11-2H]+;95.0851:[C7H13-2H]+;109.1003:[C8H13]+;123.1164:[C9H16-H]+;197.0794:[C10H13O4]+;223.1363:[C13H18O3]+H+;261.1719:[C17H26O2-H]+;349.2744:[C22H35O3+H]+H+ UHFFFAOYSA VPUKVOBLJNBJCS 175.62440136413653 81.0696_452.2;95.0851_283.9;109.1003_362.8;123.1164_241.9;197.0794_236.6;223.1363_226.1;261.1719_305.0;349.2744_273.4 8 22 1624 1624_CNP0323283 0.005166191335835314 0.7501010209008648 InChI=1S/C23H38O4/c1-20(2)17-11-16(24)14-12-22(5,19-13-26-21(3,4)27-19)9-7-15(14)23(17,6)10-8-18(20)25/h12,15-19,24-25H,7-11,13H2,1-6H3 1156.0;696.0;1244.0;1144.0;1056.0;796.0;796.0 2 81.0696:[C][C][C][C]([C])[C];91.0542:[C]1[C][C][C]=[C][C]1[C];95.0851:[C]1[C][C][C]=[C][C]1[C];123.1164:[C]1[C][C]C([C])([C])[C][C]1[C];223.1363:[C]1[C][C]C(=[C]C1([C])[C]2[C]OC([C])([C])O2)[C][O];261.1719:[C]1[C][C]2C(=[C][C]1[C])[C]([C][C]3[C]([C])[C]([C][C]C23[C])[O])[O];349.2744:[C]1[C][C]([C]=[C]C1([C])[C]2[C]OC([C])([C])O2)C3([C])[C][C][C](C([C])([C])[C]3[C])[O] 378.277009696 CNP0396091 C23H38O4 81.0696:[C6H10-H]+;91.0542:[C7H9-2H]+;95.0851:[C7H9+H]+H+;123.1164:[C9H14]+H+;223.1363:[C13H20O3-H]+;261.1719:[C17H26O2-H]+;349.2744:[C22H36O3]+H+ UHFFFAOYSA VRLDAMQNTHAYBJ 172.99073075806973 81.0696_452.2;91.0542_383.8;95.0851_283.9;123.1164_241.9;223.1363_226.1;261.1719_305.0;349.2744_273.4 7 22 1624 1624_CNP0396091 0.004858896820111475 0.742940088398524 InChI=1S/C23H38O4/c1-7-12-27-20(26)18-14(2)8-9-17-22(18,5)11-10-16-21(3,4)19(25)15(24)13-23(16,17)6/h8,15-19,24-25H,7,9-13H2,1-6H3 1492.0;696.0;1392.0;1144.0;1144.0;1256.0;796.0 2 81.0696:[C][C][C][C]([C])[C];95.0851:[C]([C]=[C][C])[C][C][C];109.1003:[C]1[C]=C([C])[C][C]([C])[C]1;123.1164:[C]1[C]=C([C])[C]C([C])([C])[C]1;243.1634:[C]1[C]=C([C])[C]([C]=O)C2([C])[C][C][C]([C]([C])[C])[C]([C])[C]12;261.1719:[C]([C])[C]OC([C]1C([C])=[C][C][C]2C1([C])[C][C][C][C]2[C])=O;349.2744:[C]([C])[C]OC([C]1C([C])=[C][C][C]2C1([C])[C][C][C](C([C])([C])[C][O])C2([C])[C])=O 378.277009696 CNP0197129 C23H38O4 81.0696:[C6H10-H]+;95.0851:[C7H10]+H+;109.1003:[C8H11+H]+H+;123.1164:[C9H13+H]+H+;243.1634:[C17H25O-2H]+;261.1719:[C17H26O2-H]+;349.2744:[C22H36O3]+H+ UHFFFAOYSA IXDOKLSVJJFDAR 171.3392532744084 81.0696_452.2;95.0851_283.9;109.1003_362.8;123.1164_241.9;243.1634_210.3;261.1719_305.0;349.2744_273.4 7 22 1624 1624_CNP0197129 0.0050295575689339855 0.6749372713252421 InChI=1S/C23H38O4/c1-16(14-21(25)26-6)8-10-19-18(15-27-17(2)24)9-11-20-22(3,4)12-7-13-23(19,20)5/h9,16,19-20H,7-8,10-15H2,1-6H3 1244.0;1191.0;1592.0;1044.0;796.0;1056.0;796.0 2 81.0696:[C]([C][C]([C])[C])[C];95.0851:[C]([C][C])C([C])([C])[C];109.1003:[C]1[C][C][C]([C])[C][C]1[C];123.1164:[C]1[C][C][C]([C])[C]C1([C])[C];223.1363:[C]([C][C]([C])[C][C]=O)[C]C(=[C][C])[C]OC([C])=O;261.1719:[C]([C])[C]1C(=[C][C][C]2C([C])([C])[C][C][C]C12[C])[C]O[C]=O;349.2744:[C]([C][C][C]C(=O)O[C])[C]1C(=[C][C][C]2C([C])([C])[C][C][C]C12[C])[C]O[C][C] 378.277009696 CNP0149025 C23H38O4 81.0696:[C6H11-2H]+;95.0851:[C7H13-2H]+;109.1003:[C8H13]+;123.1164:[C9H16-H]+;223.1363:[C13H18O3]+H+;261.1719:[C17H26O2-H]+;349.2744:[C22H35O3+H]+H+ UHFFFAOYSA AHIVNVHHFFJIGQ 155.65622300071794 81.0696_452.2;95.0851_283.9;109.1003_362.8;123.1164_241.9;223.1363_226.1;261.1719_305.0;349.2744_273.4 7 22 1624 1624_CNP0149025 0.004896110025034896 0.6623981607565939 InChI=1S/C23H38O4/c1-16-9-11-23(4)19(15-26-17(2)24)7-6-8-20(23)22(16,3)12-10-18-13-21(25-5)27-14-18/h7,16,18,20-21H,6,8-15H2,1-5H3 1244.0;708.0;1244.0;1144.0;1144.0;1044.0;796.0 2 81.0696:[C][C][C]([C])[C][C];91.0542:[C]=1[C][C][C][C]([C])[C]1;95.0851:[C]=1[C][C][C][C]([C])[C]1;109.1003:[C]=1[C][C][C]C([C])([C])[C]1;123.1164:[C]1[C][C]([C])[C]([C])[C][C]1[C];261.1719:[C]=1[C][C][C]2C([C])([C][C])[C][C][C]C2([C])C1[C]OC([C])=O;349.2744:[C]=1[C][C][C]2C([C])([C][C][C][C][C]O[C])[C]([C])[C][C]C2([C])C1[C]OC([C])=O 378.277009696 CNP0222608 C23H38O4 81.0696:[C6H11-2H]+;91.0542:[C7H9-2H]+;95.0851:[C7H9+H]+H+;109.1003:[C8H11+H]+H+;123.1164:[C9H15]+;261.1719:[C17H26O2-H]+;349.2744:[C22H36O3]+H+ UHFFFAOYSA FAOCUOODXKJAGO 152.7644126446654 81.0696_452.2;91.0542_383.8;95.0851_283.9;109.1003_362.8;123.1164_241.9;261.1719_305.0;349.2744_273.4 7 22 1624 1624_CNP0222608 0.004715083226106841 0.655499974296712 InChI=1S/C23H38O4/c1-16(2)19(5)15-21(25)18(4)9-8-13-23(7)22(27-23)11-10-17(3)12-14-26-20(6)24/h9,12,16,21-22,25H,5,8,10-11,13-15H2,1-4,6-7H3 808.0;1168.0;708.0;972.0;960.0;796.0 2 81.0696:[C][C]C([C])=[C][C];95.0851:[C]([C])([C])C(=[C])[C][C];123.1164:[C]([C])([C])C(=[C])[C][C][C][C];223.1363:[C][C][C]C1([C])[C]([C][C][C]=[C][C]OC([C])=O)O1;261.1719:[C]([C][C]C1([C])[C]([C][C]C([C])=[C])O1)=C([C])[C]([C][C]=[C])[O];349.2744:[C]([C][C][C]([C])[C][C][C]C([C])=[C][C]OC([C])=O)=C([C])[C]([C]C(=[C])[C][C])[O] 378.277009696 CNP0299597 C23H38O4 81.0696:[C6H10-H]+;95.0851:[C7H10]+H+;123.1164:[C9H14]+H+;223.1363:[C13H19O3]+;261.1719:[C17H26O2-H]+;349.2744:[C22H35O3+H]+H+ UHFFFAOYSA FJKRTEHKFZYJAN 151.17353050566072 81.0696_452.2;95.0851_283.9;123.1164_241.9;223.1363_226.1;261.1719_305.0;349.2744_273.4 6 22 1624 1624_CNP0299597 0.004648015497955556 0.650653813725645 InChI=1S/C23H38O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22(25)20(24)18-21(27-2)23(19)26/h18,25H,3-17H2,1-2H3 1408.0;796.0;1408.0;1408.0;1408.0;448.0;1044.0 2 81.0696:[C]([C])[C][C][C][C];95.0851:[C]([C])[C][C][C][C][C];109.1003:[C]([C])[C][C][C][C][C][C];123.1164:[C]([C])[C][C][C][C][C][C][C];197.0794:[C]([C])[C]C1=C(C([C]=C(C1=O)O[C])=O)[O];223.1363:[C]([C])[C][C][C][C][C][C][C]C(=C([C]=O)[O])[C]=O;349.2744:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C]C(=[C][O])C(C(=[C])O[C])=O 378.277009696 CNP0125193 C23H38O4 81.0696:[C6H10-H]+;95.0851:[C7H12-H]+;109.1003:[C8H14-H]+;123.1164:[C9H16-H]+;197.0794:[C10H11O4+H]+H+;223.1363:[C13H19O3]+;349.2744:[C22H38O3-H]+ UHFFFAOYSA WQIANGZKDMBPFV 150.05589323387966 81.0696_452.2;95.0851_283.9;109.1003_362.8;123.1164_241.9;197.0794_236.6;223.1363_226.1;349.2744_273.4 7 22 1624 1624_CNP0125193 0.0045921345134246885 0.650653813725645 InChI=1S/C23H38O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-21(25)20(24)18(2)23(27-3)22(19)26/h25H,4-17H2,1-3H3 1408.0;796.0;1408.0;1408.0;1408.0;448.0;1044.0 2 81.0696:[C]([C])[C][C][C][C];95.0851:[C]([C])[C][C][C][C][C];109.1003:[C]([C])[C][C][C][C][C][C];123.1164:[C]([C])[C][C][C][C][C][C][C];197.0794:[C]([C])C1=C(C(C([C])=C(C1=O)O[C])=O)[O];223.1363:[C]([C])[C][C][C][C][C][C][C]C(=C([C]=O)[O])[C]=O;349.2744:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C]C(=[C][O])C(C(=[C][C])O[C])=O 378.277009696 CNP0259219 C23H38O4 81.0696:[C6H10-H]+;95.0851:[C7H12-H]+;109.1003:[C8H14-H]+;123.1164:[C9H16-H]+;197.0794:[C10H11O4+H]+H+;223.1363:[C13H19O3]+;349.2744:[C22H38O3-H]+ UHFFFAOYSA KSJRZOCXJGLPOU 150.05589323387966 81.0696_452.2;95.0851_283.9;109.1003_362.8;123.1164_241.9;197.0794_236.6;223.1363_226.1;349.2744_273.4 7 22 1624 1624_CNP0259219 0.0045921345134246885 0.650653813725645 InChI=1S/C23H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22(26)20(24)18-21(25)23(19)27/h18,24,27H,2-17H2,1H3 1408.0;796.0;1408.0;1408.0;1408.0;448.0;1044.0 2 81.0696:[C]([C])[C][C][C][C];95.0851:[C]([C])[C][C][C][C][C];109.1003:[C]([C])[C][C][C][C][C][C];123.1164:[C]([C])[C][C][C][C][C][C][C];197.0794:[C]([C])[C][C]C=1C(C(=[C]C(C1[O])=O)[O])=O;223.1363:[C]([C])[C][C][C][C][C][C][C]C([C]=O)=C([C]=O)[O];349.2744:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]C(C(C(=[C])[O])=O)=[C][O] 378.277009696 CNP0264393 C23H38O4 81.0696:[C6H10-H]+;95.0851:[C7H12-H]+;109.1003:[C8H14-H]+;123.1164:[C9H16-H]+;197.0794:[C10H11O4+H]+H+;223.1363:[C13H19O3]+;349.2744:[C22H38O3-H]+ UHFFFAOYSA FKMZHWYGAIHYCQ 150.05589323387966 81.0696_452.2;95.0851_283.9;109.1003_362.8;123.1164_241.9;197.0794_236.6;223.1363_226.1;349.2744_273.4 7 22 1624 1624_CNP0264393 0.004613273949520765 0.6410265410700783 InChI=1S/C23H38O4/c1-16(12-15-27-17(2)24)8-10-19-18(21(25)26-6)9-11-20-22(3,4)13-7-14-23(19,20)5/h9,16,19-20H,7-8,10-15H2,1-6H3 1244.0;1191.0;1256.0;1044.0;796.0;1056.0;1244.0 2 81.0696:[C]([C][C]([C])[C])[C];95.0851:[C]([C][C]([C])[C][C])[C];109.1003:[C]1[C][C][C]([C])[C][C]1[C];123.1164:[C]1[C][C][C]([C])[C]C1([C])[C];223.1363:[C]([C][C]([C])[C][C]OC([C])=O)[C]C(=[C][C])[C]=O;261.1719:[C]([C][C]([C])[C])[C]1C(=[C][C][C]C1([C])[C][C][C])C(=O)O[C];349.2744:[C]([C][C][C][C]O[C][C])[C]1C(=[C][C][C]2C([C])([C])[C][C][C]C12[C])C(=O)O[C] 378.277009696 CNP0426234 C23H38O4 81.0696:[C6H11-2H]+;95.0851:[C7H13-2H]+;109.1003:[C8H13]+;123.1164:[C9H16-H]+;223.1363:[C13H18O3]+H+;261.1719:[C17H27O2-2H]+;349.2744:[C22H35O3+H]+H+ UHFFFAOYSA VARIZTVWBCXMKZ 147.83562038330615 81.0696_452.2;95.0851_283.9;109.1003_362.8;123.1164_241.9;223.1363_226.1;261.1719_305.0;349.2744_273.4 7 22 1624 1624_CNP0426234 0.004845716374103894 0.6198833578421434 InChI=1S/C23H38O4/c1-14(24)18-9-12-23(26)20-6-5-16-13-17(27-15(2)25)7-10-21(16,3)19(20)8-11-22(18,23)4/h14,16-20,24,26H,5-13H2,1-4H3 1492.0;1191.0;1056.0;1056.0;1056.0;1492.0;1244.0 2 81.0696:[C][C][C][C]([C])[C];95.0851:[C]1[C][C][C][C][C]1[C];109.1003:[C]1[C][C][C][C]([C])[C]1[C];123.1164:[C][C][C]1[C][C][C][C][C]1[C];223.1363:[C]([C][C]1[C][C]([C][C][C]1[C])OC([C])=O)[C][C][O];261.1719:[C]1[C][C]([C])[C]([C])[C]2[C][C]C3([C])[C]([C][C]C3([C]12)[O])[C][O];349.2744:[C]1[C][C]2[C][C]([C][C]C2([C])[C]3[C][C]C4([C])[C]([C][C]C4([C]13)[O])[C][O])O[C][C] 378.277009696 CNP0173450 C23H38O4 81.0696:[C6H10-H]+;95.0851:[C7H11]+;109.1003:[C8H13]+;123.1164:[C9H15]+;223.1363:[C13H20O3-H]+;261.1719:[C17H27O2-2H]+;349.2744:[C22H35O3+H]+H+ UHFFFAOYSA WXPLTPNJECKYBN 142.95951087906963 81.0696_452.2;95.0851_283.9;109.1003_362.8;123.1164_241.9;223.1363_226.1;261.1719_305.0;349.2744_273.4 7 22 1624 1624_CNP0173450 0.004633721632001403 0.6100400396565964 InChI=1S/C23H38O4/c1-3-4-5-6-7-8-9-10-11-12-20(24)18-21(25)15-13-19-14-16-22(26)23(17-19)27-2/h14,16-17,20,24,26H,3-13,15,18H2,1-2H3 1672.0;920.0;1572.0;1191.0;1772.0 2 81.0696:[C][C]c([c][c])[c];197.0794:[C]([C][c][c]c([c][O])O[C])C([C][C][O])=O;223.1363:[C]([C]c1[c][c]c(c([c]1)O[C])[O])[C][C][C]([C])[O];261.1719:[C]([C])[C][C][C][C][C][C][C]([C]C([C][C]c([c][c])[c])=O)[O];349.2744:[C]([C])[C][C][C][C][C][C][C][C][C][C][C]C([C][C]c1[c][c]c(c([c]1)[O])[O])=O 378.277009696 CNP0117906 C23H38O4 81.0696:[C6H7+H]+H+;197.0794:[C10H13O4]+;223.1363:[C13H17O3+H]+H+;261.1719:[C17H27O2-2H]+;349.2744:[C22H34O3+2H]+H+ UHFFFAOYSA HQXJXOYLPWCMGL 140.68941290752318 81.0696_452.2;197.0794_236.6;223.1363_226.1;261.1719_305.0;349.2744_273.4 5 22 1624 1624_CNP0117906 0.004309141005020318 0.5868027260986818 InChI=1S/C23H38O4/c1-16-6-7-17-20(4)14-25-19(2,3)26-18(20)8-9-21(17,5)23(16)11-10-22(27-23)12-13-24-15-22/h16-18H,6-15H2,1-5H3 1504.0;708.0;1492.0;1404.0;1404.0;1256.0 2 81.0696:[C]([C])[C][C]([C])[C];95.0851:[C]([C][C][C])[C][C][C];109.1003:[C]1[C][C]([C])[C][C]([C])[C]1;123.1164:[C]1[C][C]([C])[C]C([C])([C])[C]1;261.1719:[C]1[C][C][C]([C])C2([C])[C][C][C]3C([C])([C]OC([C])([C])O3)[C]12;349.2744:[C]1[C][C]([C])C2([C][C]C([C])([C])O2)C3([C])[C][C][C]4C([C])([C]OC([C])([C])O4)[C]13 378.277009696 CNP0386780 C23H38O4 81.0696:[C6H10-H]+;95.0851:[C7H12-H]+;109.1003:[C8H12]+H+;123.1164:[C9H14]+H+;261.1719:[C17H27O2-2H]+;349.2744:[C22H36O3]+H+ UHFFFAOYSA QETHKRDIJLVIMV 135.3303482732553 81.0696_452.2;95.0851_283.9;109.1003_362.8;123.1164_241.9;261.1719_305.0;349.2744_273.4 6 22 1624 1624_CNP0386780 0.004349851530306547 0.5709233959412744 InChI=1S/C23H38O4/c1-16(14-21(25)26-6)8-10-19-17(2)9-11-20-22(4,15-27-18(3)24)12-7-13-23(19,20)5/h16,19-20H,2,7-15H2,1,3-6H3 1044.0;1191.0;1044.0;1044.0;1044.0;796.0 2 81.0696:[C][C]C(=[C])[C][C];95.0851:[C]([C])[C]C(=[C])[C][C];109.1003:[C]([C][C][C])[C]C(=[C])[C];123.1164:[C]([C][C][C])[C]C(=[C])[C][C];261.1719:[C]([C])[C]1C(=[C])[C][C][C]2C([C])([C][C][C]C12[C])[C]O[C]=O;349.2744:[C]([C][C][C]C(=O)O[C])[C]1C(=[C])[C][C][C]2C([C])([C][C][C]C12[C])[C]O[C][C] 378.277009696 CNP0322314 C23H38O4 81.0696:[C6H9]+;95.0851:[C7H11]+;109.1003:[C8H13]+;123.1164:[C9H15]+;261.1719:[C17H26O2-H]+;349.2744:[C22H35O3+H]+H+ UHFFFAOYSA DLKBIWZQBIBLDR 131.66820564001443 81.0696_452.2;95.0851_283.9;109.1003_362.8;123.1164_241.9;261.1719_305.0;349.2744_273.4 6 22 1624 1624_CNP0322314 0.0046311189843426 0.5672064979267547 InChI=1S/C23H38O4/c1-15(12-21(25)26-7)8-10-22(5)16(2)9-11-23(6)17(3)13-19(14-20(22)23)27-18(4)24/h13,15-16,19-20H,8-12,14H2,1-7H3 1244.0;1191.0;1044.0;1156.0;1044.0;796.0 2 81.0696:[C]([C])([C])[C]([C])[C];95.0851:[C]([C])[C]([C])C([C])=[C];109.1003:C1([C])=[C][C][C][C][C]1[C];123.1164:[C]1[C][C]([C])[C]([C])[C][C]1[C];261.1719:[C]([C])C1([C])[C][C][C]C2([C])C([C])=[C][C]([C][C]12)OC([C])=O;349.2744:[C]([C][C][C]C(=O)O[C])C1([C])[C]([C])[C][C]C2([C])C([C])=[C][C]([C][C]12)O[C][C] 378.277009696 CNP0293129 C23H38O4 81.0696:[C6H11-2H]+;95.0851:[C7H11]+;109.1003:[C8H11+H]+H+;123.1164:[C9H15]+;261.1719:[C17H26O2-H]+;349.2744:[C22H35O3+H]+H+ UHFFFAOYSA HMSKDAMSHDREQJ 130.8110025623373 81.0696_452.2;95.0851_283.9;109.1003_362.8;123.1164_241.9;261.1719_305.0;349.2744_273.4 6 22 1624 1624_CNP0293129 0.004576166955021581 0.5657805063551334 InChI=1S/C23H38O4/c1-15(24)27-20-9-8-18-17-7-6-16-14-23(25-4,26-5)13-12-21(16,2)19(17)10-11-22(18,20)3/h16-20H,6-14H2,1-5H3 1056.0;1191.0;1056.0;1056.0;1392.0;796.0 2 81.0696:[C]1[C][C][C]([C])[C]1;95.0851:[C]1[C][C]C([C])([C])[C]1;109.1003:[C]1[C][C]C([C])([C][C])[C]1;123.1164:[C]1[C][C]([C])[C]([C])[C]([C])[C]1;261.1719:[C]1[C][C][C]([C])[C]2[C][C]C3([C])[C]([C][C][C]3OC([C])=O)[C]12;349.2744:[C]1[C][C]2[C]C([C][C]C2([C])[C]3[C][C]C4([C])[C]([C][C][C]4O[C])[C]13)(O[C])O[C] 378.277009696 CNP0056159 C23H38O4 81.0696:[C6H9]+;95.0851:[C7H11]+;109.1003:[C8H13]+;123.1164:[C9H14]+H+;261.1719:[C17H26O2-H]+;349.2744:[C22H35O3+H]+H+ UHFFFAOYSA WEMQGMZMEXLVDS 130.482135760192 81.0696_452.2;95.0851_283.9;109.1003_362.8;123.1164_241.9;261.1719_305.0;349.2744_273.4 6 22 1624 1624_CNP0056159 0.004510824363393662 0.55779528435754 InChI=1S/C23H38O4/c1-21-10-8-15(24)12-14(21)4-5-16-17-6-7-19(23(3,27)13-20(25)26)22(17,2)11-9-18(16)21/h14-19,24,27H,4-13H2,1-3H3,(H,25,26) 1044.0;696.0;1044.0;1044.0;1056.0;1044.0 2 81.0696:[C]1[C][C][C]([C])[C]1;95.0851:[C]1[C][C]C([C])([C])[C]1;109.1003:[C]1[C][C]C([C])([C][C])[C]1;123.1164:[C][C][C]1[C][C][C][C][C]1[C];223.1363:[C]1[C][C]2[C][C][C][C][C]2[C]1C([C])([C]C(=O)[O])[O];349.2744:[C]1[C][C]([C])C([C])([C][C])[C]2[C][C]C3([C])[C]([C][C][C]3C([C])([C]C(=O)[O])[O])[C]12 378.277009696 CNP0156102 C23H38O4 81.0696:[C6H9]+;95.0851:[C7H11]+;109.1003:[C8H13]+;123.1164:[C9H14]+H+;223.1363:[C13H19O3]+;349.2744:[C22H36O3]+H+ UHFFFAOYSA RAJWFJLYEVWRML 128.64055795915115 81.0696_452.2;95.0851_283.9;109.1003_362.8;123.1164_241.9;223.1363_226.1;349.2744_273.4 6 22 1624 1624_CNP0156102 0.004450274995404979 0.5571771907631989 InChI=1S/C23H38O4/c1-15(25)27-19-9-10-21(4)17(20(19,2)3)8-11-22-12-16(6-7-18(21)22)23(13-22,14-24)26-5/h16-19,24H,6-14H2,1-5H3 1256.0;920.0;1392.0;1392.0;1056.0;1244.0 2 81.0696:[C][C][C][C]([C])[C];95.0851:[C]1[C][C][C][C]([C])[C]1;109.1003:[C]1[C][C][C]C([C])([C])[C]1;123.1164:[C]1[C][C]C([C])([C])[C][C]1[C];261.1719:[C]1[C][C]2[C]C3([C][C][C]([C][C])[C]([C])[C]13)[C]C2([C][O])O[C];349.2744:[C]1[C][C]2[C]C3([C][C][C]4C([C])([C])[C]([C][C]C4([C])[C]13)OC([C])=O)[C]C2([C])[O] 378.277009696 CNP0264446 C23H38O4 81.0696:[C6H11-2H]+;95.0851:[C7H10]+H+;109.1003:[C8H12]+H+;123.1164:[C9H15]+;261.1719:[C17H27O2-2H]+;349.2744:[C22H34O3+2H]+H+ UHFFFAOYSA MLWZOEODCMKKCC 128.49801120933665 81.0696_452.2;95.0851_283.9;109.1003_362.8;123.1164_241.9;261.1719_305.0;349.2744_273.4 6 22 1624 1624_CNP0264446 0.004454384671991112 0.5556091650470805 InChI=1S/C23H38O4/c1-18(17(25)27-5)8-6-9-20(3)19(18,2)11-12-22-10-7-16(13-21(20,22)4)23(26,14-22)15-24/h16,24,26H,6-15H2,1-5H3 1492.0;920.0;1392.0;1392.0;1044.0;1244.0 2 81.0696:[C]([C])[C]([C])[C][C];95.0851:[C]1[C][C][C][C]([C])[C]1;109.1003:[C]1[C][C][C][C]([C])[C]1[C];123.1164:[C]1[C][C][C]([C])[C]([C])[C]1[C];261.1719:[C]([C])C1([C])[C][C][C]C23[C][C][C]([C]C12[C])C([C]3)([C][O])[O];349.2744:[C]1[C][C]C2([C])C([C])([C][C]C34[C][C][C]([C]C23[C])C([C]4)([C])[O])C1([C])C(=O)[O] 378.277009696 CNP0331932 C23H38O4 81.0696:[C6H10-H]+;95.0851:[C7H10]+H+;109.1003:[C8H12]+H+;123.1164:[C9H15]+;261.1719:[C17H27O2-2H]+;349.2744:[C22H34O3+2H]+H+ UHFFFAOYSA YMOUBIDEGPSLHS 128.13638803203048 81.0696_452.2;95.0851_283.9;109.1003_362.8;123.1164_241.9;261.1719_305.0;349.2744_273.4 6 22 1624 1624_CNP0331932 0.00448440293707935 0.5540645131718446 InChI=1S/C23H38O4/c1-16(12-15-27-18(3)24)11-14-22(4)17(2)9-10-20-19(22)8-7-13-23(20,5)21(25)26-6/h8,16-17,20H,7,9-15H2,1-6H3 1244.0;1191.0;1244.0;1144.0;1144.0;1144.0;1244.0 2 81.0696:[C]([C])[C]([C])[C][C];91.0542:[C]=1[C][C][C]([C])[C][C]1;95.0851:[C]=1[C][C][C]([C])[C][C]1;109.1003:[C]=1[C][C][C]([C])[C]([C])[C]1;123.1164:[C]1[C][C]([C])[C]([C])C(=[C])[C]1;261.1719:[C]=1[C][C]C([C])([C]C1C([C])([C][C][C][C])[C][C])C(=O)O[C];349.2744:[C]=1[C][C]C([C])([C]2[C][C][C]([C])C([C])([C][C][C][C][C]O[C][C])C12)C(=O)O[C] 378.277009696 CNP0151222 C23H38O4 81.0696:[C6H11-2H]+;91.0542:[C7H9-2H]+;95.0851:[C7H9+H]+H+;109.1003:[C8H11+H]+H+;123.1164:[C9H13+H]+H+;261.1719:[C17H27O2-2H]+;349.2744:[C22H35O3+H]+H+ UHFFFAOYSA QRTYKWKFBWMQFE 127.78015540573308 81.0696_452.2;91.0542_383.8;95.0851_283.9;109.1003_362.8;123.1164_241.9;261.1719_305.0;349.2744_273.4 7 22 1624 1624_CNP0151222 0.004579556368427634 0.5520814668411428 InChI=1S/C23H38O4/c1-4-6-7-8-9-10-11-12-21(27-5-2)18-20(24)15-13-19-14-16-22(25)23(17-19)26-3/h14,16-17,21,25H,4-13,15,18H2,1-3H3 1672.0;920.0;908.0;1772.0 2 81.0696:[C][C]c([c][c])[c];223.1363:[C]([C]c1[c][c]c(c([c]1)O[C])[O])C([C][C][C])=O;261.1719:[C]([C])O[C]([C][C][C][C][C][C])[C]C([C][C]c([c][c])[c])=O;349.2744:[C]([C])[C][C][C][C][C][C][C][C]([C]C([C][C]c1[c][c][c]c([c]1)[O])=O)O[C][C] 378.277009696 CNP0194235 C23H38O4 81.0696:[C6H7+H]+H+;223.1363:[C13H16O3+2H]+H+;261.1719:[C17H27O2-2H]+;349.2744:[C22H34O3+2H]+H+ UHFFFAOYSA IIMWZRCCMNNCLQ 127.32281882797024 81.0696_452.2;223.1363_226.1;261.1719_305.0;349.2744_273.4 4 22 1624 1624_CNP0194235 0.004154884720717157 0.5345721291221882 InChI=1S/C23H38O4/c1-16(12-15-27-18(3)24)8-10-19-17(2)9-11-20-22(19,4)13-7-14-23(20,5)21(25)26-6/h16,19-20H,2,7-15H2,1,3-6H3 1044.0;1191.0;1044.0;1044.0;1044.0;1244.0 2 81.0696:[C][C]C(=[C])[C][C];95.0851:[C]([C])[C]C(=[C])[C][C];109.1003:[C]([C][C]([C])[C])[C][C]=[C];123.1164:[C]([C][C][C])[C]C(=[C])[C][C];261.1719:[C]([C][C]([C])[C])[C]1C(=[C])[C][C][C]([C]1[C])[C]([C])C(=O)O[C];349.2744:[C]([C][C][C][C]O[C][C])[C]1C(=[C])[C][C][C]2C1([C])[C][C][C]C2([C])C(=O)O[C] 378.277009696 CNP0332643 C23H38O4 81.0696:[C6H9]+;95.0851:[C7H11]+;109.1003:[C8H13]+;123.1164:[C9H15]+;261.1719:[C17H27O2-2H]+;349.2744:[C22H35O3+H]+H+ UHFFFAOYSA XPGASJBKSKJWKV 123.28475856316211 81.0696_452.2;95.0851_283.9;109.1003_362.8;123.1164_241.9;261.1719_305.0;349.2744_273.4 6 22 1624 1624_CNP0332643 0.004515195666215799 0.5188853009329925 InChI=1S/C20H42O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-25(21,22)23/h2-20H2,1H3,(H,21,22,23) 970.0;448.0;970.0 2 197.0794:[C]([C])[C][C][C][C][C]OS([O])(=O)=O;223.1363:[C]([C])[C][C][C][C][C][C][C][C]OS([O])=O;349.2744:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]OS([O])=O 378.280380824 CNP0085858 C20H42O4S 197.0794:[C7H15O4S+H]+H+;223.1363:[C10H21O3S+H]+H+;349.2744:[C19H39O3S+H]+H+ UHFFFAOYSA DLFKFFZPKVOYJI 119.66701135830408 197.0794_236.6;223.1363_226.1;349.2744_273.4 3 22 1624 1624_CNP0085858 0.012454703904229918 1.0 InChI=1S/C20H42O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-25(21,22)23/h2-20H2,1H3,(H,21,22,23) 348.0;696.0;970.0;970.0 2 149.0206:[C]([C])[C][C][C]O[S](=O)=O;167.0681:[C]([C])[C][C][C][C]OS([O])=O;195.0971:[C]([C])[C][C][C][C][C][C]OS([O])=O;336.2467:[C]([C])[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]OS([O])(=O)=O 378.280380824 CNP0085858 C20H42O4S 149.0206:[C5H9O3S]+;167.0681:[C6H13O3S+H]+H+;195.0971:[C8H17O3S+H]+H+;336.2467:[C17H35O4S]+H+ UHFFFAOYSA DLFKFFZPKVOYJI 222.17654481653344 149.0206_442.9;167.0681_442.9;195.0971_772.4;336.2467_494.4 4 23 1510 1510_CNP0085858 1.0 0.8347412349558698 InChI=1S/C23H38O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-17-21(25)18-22(26)23(20)27-19(2)24/h17-18,25-26H,3-16H2,1-2H3 1772.0;1572.0;708.0;1572.0;1572.0;708.0;1572.0;908.0;708.0;708.0 2 93.0695:[C]([C])[C][C][C][c][c];95.085:[C]([C])[C][C][C][c][c];109.0281:[c]1[c]c([c]c([c]1)[O])[O];137.0963:[C]([C])[C][C][C][c][c]c([c])[O];137.1321:[C]([C])[C][C][C][C][C][C][c][c];149.0206:C([C])(=O)Oc1[c][c][c][c]c1[O];151.1116:[C]([C])[C][C][C][C][c][c]c([c])[O];161.0109:C([C])(=O)Oc1c([C])[c][c][c]c1[O];167.0681:[C]([C])[C]c1[c]c([c]c(c1[O])[O])[O];195.0971:[C]([C])[C][C][C]c1[c]c([c]c(c1[O])[O])[O] 378.277009696 CNP0283288 C23H38O4 93.0695:[C7H11-2H]+;95.085:[C7H11]+;109.0281:[C6H4O2]+H+;137.0963:[C9H13O]+;137.1321:[C10H17]+;149.0206:[C8H5O3]+;151.1116:[C10H15O]+;161.0109:[C9H7O3-2H]+;167.0681:[C9H10O3]+H+;195.0971:[C11H14O3]+H+ UHFFFAOYSA DHSHIDBWARFSDH 185.45992339838128 93.0695_762.1;95.085_700.3;109.0281_422.3;137.0963_473.8;137.1321_525.2;149.0206_442.9;151.1116_422.3;161.0109_535.5;167.0681_442.9;195.0971_772.4 10 23 1510 1510_CNP0283288 0.004563274450779265 0.8242831076546345 InChI=1S/C23H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-18-20(24)22(26)23(27)21(19)25/h18,26-27H,2-17H2,1H3 1244.0;1044.0;1044.0;1044.0;1044.0;708.0;1044.0;908.0;1044.0;1044.0 2 93.0695:[C]([C])[C][C][C][C]=[C];95.085:[C]([C])[C][C][C][C]=[C];109.0281:[C]([C])C(=[C][C]=O)[C]=O;137.0963:[C]([C])[C][C][C][C]C(=[C])[C]=O;137.1321:[C]([C])[C][C][C][C][C][C][C]=[C];149.0206:[C]([C])C1=[C]C([C]=C(C1=O)[O])=O;151.1116:[C]([C])[C][C][C][C][C]C(=[C])[C]=O;161.0109:[C]([C])[C]C1=[C]C([C]=C(C1=O)[O])=O;167.0681:[C]([C])[C][C]C(=[C])C(C(=[C][O])[O])=O;195.0971:[C]([C])[C][C][C][C]C(=[C])C(C(=[C][O])[O])=O 378.277009696 CNP0199477 C23H38O4 93.0695:[C7H11-2H]+;95.085:[C7H11]+;109.0281:[C6H5O2]+;137.0963:[C9H13O]+;137.1321:[C10H17]+;149.0206:[C8H5O3]+;151.1116:[C10H15O]+;161.0109:[C9H7O3-2H]+;167.0681:[C9H11O3]+;195.0971:[C11H15O3]+ UHFFFAOYSA OQACHSQOSJXQFV 183.13637280934137 93.0695_762.1;95.085_700.3;109.0281_422.3;137.0963_473.8;137.1321_525.2;149.0206_442.9;151.1116_422.3;161.0109_535.5;167.0681_442.9;195.0971_772.4 10 23 1510 1510_CNP0199477 0.005564442026528531 0.7521759675548707 InChI=1S/C23H38O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22(25)20(24)18-21(27-2)23(19)26/h18,25H,3-17H2,1-2H3 1408.0;1244.0;1244.0;1408.0;708.0;1244.0;908.0;1044.0;1044.0 2 95.085:[C]([C])[C][C][C][C][C];109.0281:[C]([C])[C][C]=C([C]=O)[O];137.0963:[C]([C])[C][C][C][C][C][C]=[C][O];137.1321:[C]([C])[C][C][C][C][C][C][C][C];149.0206:[C]([C])C1=C(C([C]=[C]C1=O)=O)[O];151.1116:[C]([C])[C][C][C][C][C][C][C]=[C][O];161.0109:[C]([C])[C]C1=C(C([C]=[C]C1=O)=O)[O];167.0681:[C]([C])[C][C][C]C(=C([C]=O)[O])[C]=O;195.0971:[C]([C])[C][C][C][C][C]C(=C([C]=O)[O])[C]=O 378.277009696 CNP0125193 C23H38O4 95.085:[C7H12-H]+;109.0281:[C6H7O2-2H]+;137.0963:[C9H15O-2H]+;137.1321:[C10H18-H]+;149.0206:[C8H5O3]+;151.1116:[C10H17O-2H]+;161.0109:[C9H7O3-2H]+;167.0681:[C9H11O3]+;195.0971:[C11H15O3]+ UHFFFAOYSA WQIANGZKDMBPFV 167.11585756537414 95.085_700.3;109.0281_422.3;137.0963_473.8;137.1321_525.2;149.0206_442.9;151.1116_422.3;161.0109_535.5;167.0681_442.9;195.0971_772.4 9 23 1510 1510_CNP0125193 0.0053820288554750585 0.7521759675548707 InChI=1S/C23H38O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-21(25)20(24)18(2)23(27-3)22(19)26/h25H,4-17H2,1-3H3 1408.0;1244.0;1244.0;1408.0;708.0;1244.0;908.0;1044.0;1044.0 2 95.085:[C]([C])[C][C][C][C][C];109.0281:[C]([C])[C][C]=C([C]=O)[O];137.0963:[C]([C])[C][C][C][C][C][C]=[C][O];137.1321:[C]([C])[C][C][C][C][C][C][C][C];149.0206:C=1([C])C(C(=C([C])C([C]1)=O)[O])=O;151.1116:[C]([C])[C][C][C][C][C][C][C]=[C][O];161.0109:[C]([C])C1=C(C(C([C])=[C]C1=O)=O)[O];167.0681:[C]([C])[C][C][C]C(=C([C]=O)[O])[C]=O;195.0971:[C]([C])[C][C][C][C][C]C(=C([C]=O)[O])[C]=O 378.277009696 CNP0259219 C23H38O4 95.085:[C7H12-H]+;109.0281:[C6H7O2-2H]+;137.0963:[C9H15O-2H]+;137.1321:[C10H18-H]+;149.0206:[C8H5O3]+;151.1116:[C10H17O-2H]+;161.0109:[C9H7O3-2H]+;167.0681:[C9H11O3]+;195.0971:[C11H15O3]+ UHFFFAOYSA KSJRZOCXJGLPOU 167.11585756537414 95.085_700.3;109.0281_422.3;137.0963_473.8;137.1321_525.2;149.0206_442.9;151.1116_422.3;161.0109_535.5;167.0681_442.9;195.0971_772.4 9 23 1510 1510_CNP0259219 0.0053820288554750585 0.7521759675548707 InChI=1S/C23H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22(26)20(24)18-21(25)23(19)27/h18,24,27H,2-17H2,1H3 1408.0;1244.0;1244.0;1408.0;708.0;1244.0;908.0;1044.0;1044.0 2 95.085:[C]([C])[C][C][C][C][C];109.0281:[C]([C])[C][C]=C([C]=O)[O];137.0963:[C]([C])[C][C][C][C][C][C]=[C][O];137.1321:[C]([C])[C][C][C][C][C][C][C][C];149.0206:[C]([C])C=1C([C]=[C]C(C1[O])=O)=O;151.1116:[C]([C])[C][C][C][C][C][C][C]=[C][O];161.0109:[C]([C])[C]C=1C([C]=[C]C(C1[O])=O)=O;167.0681:[C]([C])[C][C][C]C([C]=O)=C([C]=O)[O];195.0971:[C]([C])[C][C][C][C][C]C([C]=O)=C([C]=O)[O] 378.277009696 CNP0264393 C23H38O4 95.085:[C7H12-H]+;109.0281:[C6H7O2-2H]+;137.0963:[C9H15O-2H]+;137.1321:[C10H18-H]+;149.0206:[C8H5O3]+;151.1116:[C10H17O-2H]+;161.0109:[C9H7O3-2H]+;167.0681:[C9H11O3]+;195.0971:[C11H15O3]+ UHFFFAOYSA FKMZHWYGAIHYCQ 167.11585756537414 95.085_700.3;109.0281_422.3;137.0963_473.8;137.1321_525.2;149.0206_442.9;151.1116_422.3;161.0109_535.5;167.0681_442.9;195.0971_772.4 9 23 1510 1510_CNP0264393 0.005425420552055904 0.7475271646571239 InChI=1S/C23H38O4/c1-17(2)14-12-10-8-6-4-5-7-9-11-13-15-19-18(3)20(24)16-21(25)22(19)23(26)27/h16-17,24-25H,4-15H2,1-3H3,(H,26,27) 1772.0;1572.0;1572.0;1572.0;1572.0;708.0;1572.0;908.0;1191.0;1191.0 2 93.0695:[C]([C])[C][C][c][c][C];95.085:[C]([C])[C][C][c][c][C];109.0281:[c]([C])c([c]c([c])[O])[O];137.0963:[C]([C])[C][C][c]c([C])c([c])[O];137.1321:[C]([C])[C][C][C][C][C][c][c][C];149.0206:c1([C])[c]c(c([c][c]1)[O])C(=O)[O];151.1116:[C]([C])[C][C][C][c]c([C])c([c])[O];161.0109:c1([C])c([C])c(c([c][c]1)[O])C(=O)[O];167.0681:c1([C])c([C])c(c([c]c1[O])[O])[C][O];195.0971:[C]([C])[C]c1c([C])c([c]c(c1[C][O])[O])[O] 378.277009696 CNP0092306 C23H38O4 93.0695:[C7H11-2H]+;95.085:[C7H11]+;109.0281:[C6H5O2]+;137.0963:[C9H13O]+;137.1321:[C10H17]+;149.0206:[C8H5O3]+;151.1116:[C10H15O]+;161.0109:[C9H7O3-2H]+;167.0681:[C9H9O3+H]+H+;195.0971:[C11H13O3+H]+H+ UHFFFAOYSA SHGANJUZWKBSPW 166.08300260001965 93.0695_762.1;95.085_700.3;109.0281_422.3;137.0963_473.8;137.1321_525.2;149.0206_442.9;151.1116_422.3;161.0109_535.5;167.0681_442.9;195.0971_772.4 10 23 1510 1510_CNP0092306 0.004324275883581105 0.7348463406215344 InChI=1S/C19H34N6O2/c1-27-14-6-12-24(19(26)9-5-13-25-16-20-21-22-25)15-17-7-4-11-23-10-3-2-8-18(17)23/h16-18H,2-15H2,1H3 1001.0;1323.0;653.0;665.0 2 109.0281:[C]([C][C]n[c][n])[C]=O;167.0681:[C]([C][C]n1[c]nnn1)C([N][C])=O;195.1209:[C]([C][C]n1[c]nnn1)C([N][C][C][C])=O;336.2467:[C][C][C][C][C]([C][C])[C]N([C][C][C]O[C])C([C][C][C]n1[c]nnn1)=O 378.2743243280001 CNP0393153 C19H34N6O2 109.0281:[C5H7N2O-2H]+;167.0681:[C6H9N5O]+;195.1209:[C8H12N5O]+H+;336.2467:[C17H30N5O2]+ UHFFFAOYSA UGWBUAAGNNFKJR 163.26562093036594 109.0281_422.3;167.0681_442.9;195.1209_648.8;336.2467_494.4 4 23 1510 1510_CNP0393153 0.004297240181204614 0.7305202947037277 InChI=1S/C23H38O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(25)19-23(26)20-27-21(2)24/h7-8,10-11,17-18,23,26H,3-6,9,12-16,19-20H2,1-2H3 796.0;696.0;796.0;348.0;696.0;708.0;708.0 2 93.0695:[C]([C])[C]=[C][C][C]=[C];95.085:[C]([C])[C]=[C][C][C]=[C];137.0963:[C]([C])[C][C][C][C]=[C]C([C])=O;137.1321:[C]([C])[C][C][C][C]=[C][C][C]=[C];151.1116:[C](=[C])[C][C][C][C][C][C]=[C][C]=O;167.0681:[C]([C])=[C]C([C][C][C]OC([C])=O)=O;195.0971:[C]([C])[C][C]=[C]C([C][C][C]OC([C])=O)=O 378.277009696 CNP0188057 C23H38O4 93.0695:[C7H10-H]+;95.085:[C7H10]+H+;137.0963:[C9H14O-H]+;137.1321:[C10H17]+;151.1116:[C10H14O]+H+;167.0681:[C9H11O3]+;195.0971:[C11H15O3]+ UHFFFAOYSA YLWJMUPPJKELEC 162.30447499562996 93.0695_762.1;95.085_700.3;137.0963_473.8;137.1321_525.2;151.1116_422.3;167.0681_442.9;195.0971_772.4 7 23 1510 1510_CNP0188057 0.012020742976153999 0.7238693599058375 InChI=1S/C23H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)27-21-22(25)20-24/h6-7,9-10,12-13,15-16,22,24-25H,2-5,8,11,14,17-21H2,1H3 796.0;696.0;708.0;348.0;708.0;896.0;696.0 2 93.0695:[C]([C])[C]=[C][C][C]=[C];95.085:[C]([C])[C]=[C][C][C]=[C];137.0963:[C](=[C])[C][C]=[C][C][C][C][C]=O;137.1321:[C]([C])[C][C][C][C]=[C][C][C]=[C];151.1116:[C]([C])=[C][C][C]=[C][C][C][C][C]=O;167.0681:[C]([C])=[C][C][C][C]C(=O)O[C][C][O];195.0971:[C](=[C])[C][C]=[C][C][C][C]C(=O)O[C][C][O] 378.277009696 CNP0142758 C23H38O4 93.0695:[C7H10-H]+;95.085:[C7H10]+H+;137.0963:[C9H12O]+H+;137.1321:[C10H17]+;151.1116:[C10H14O]+H+;167.0681:[C9H13O3-2H]+;195.0971:[C11H15O3]+ UHFFFAOYSA DCPCOKIYJYGMDN 160.82679328243466 93.0695_762.1;95.085_700.3;137.0963_473.8;137.1321_525.2;151.1116_422.3;167.0681_442.9;195.0971_772.4 7 23 1510 1510_CNP0142758 0.008192347444289384 0.7238693599058375 InChI=1S/C23H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)27-22(20-24)21-25/h6-7,9-10,12-13,15-16,22,24-25H,2-5,8,11,14,17-21H2,1H3 796.0;696.0;708.0;348.0;708.0;896.0;696.0 2 93.0695:[C]([C])[C]=[C][C][C]=[C];95.085:[C]([C])[C]=[C][C][C]=[C];137.0963:[C](=[C])[C][C]=[C][C][C][C][C]=O;137.1321:[C]([C])[C][C][C][C]=[C][C][C]=[C];151.1116:[C]([C])=[C][C][C]=[C][C][C][C][C]=O;167.0681:[C]([C])=[C][C][C][C]C(=O)O[C][C][O];195.0971:[C](=[C])[C][C]=[C][C][C][C]C(=O)O[C][C][O] 378.277009696 CNP0288883 C23H38O4 93.0695:[C7H10-H]+;95.085:[C7H10]+H+;137.0963:[C9H12O]+H+;137.1321:[C10H17]+;151.1116:[C10H14O]+H+;167.0681:[C9H13O3-2H]+;195.0971:[C11H15O3]+ UHFFFAOYSA RCRCTBLIHCHWDZ 160.82679328243466 93.0695_762.1;95.085_700.3;137.0963_473.8;137.1321_525.2;151.1116_422.3;167.0681_442.9;195.0971_772.4 7 23 1510 1510_CNP0288883 0.00828341943359366 0.6753193401196229 InChI=1S/C23H38O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22(24)20(26-2)18-21(27-3)23(19)25/h7-8,18,24-25H,4-6,9-17H2,1-3H3 796.0;1684.0;1772.0;796.0;908.0;1772.0;808.0;808.0 2 95.085:[C]([C])[C][C]=[C][C][C];109.0281:c([c][c]O[C])([c])O[C];137.0963:[C]([C])[C][C][C][C][C][c][c][O];137.1321:[C]([C])[C][C]=[C][C][C][C][C][C];149.0206:c1([C])c([c][c]c(c1[O])O[C])[O];151.1116:[C]([C])[C][C][C][C][C][C][c][c][O];167.0681:[C]([C])c1c([c][c]c(c1[O])O[C])[O];195.0971:[C]([C])[C][C]c1c([c][c]c(c1[O])O[C])[O] 378.277009696 CNP0414351 C23H38O4 95.085:[C7H12-H]+;109.0281:[C6H6O2-H]+;137.0963:[C9H15O-2H]+;137.1321:[C10H18-H]+;149.0206:[C8H7O3-2H]+;151.1116:[C10H17O-2H]+;167.0681:[C9H9O3+H]+H+;195.0971:[C11H13O3+H]+H+ UHFFFAOYSA OTPSEYOSRIUHQM 150.0401176355592 95.085_700.3;109.0281_422.3;137.0963_473.8;137.1321_525.2;149.0206_442.9;151.1116_422.3;167.0681_442.9;195.0971_772.4 8 23 1510 1510_CNP0414351 0.004236292326391572 0.6413769331640427 InChI=1S/C23H38O4/c1-5-6-15-23(3,4)21(25)14-13-18-17(2)16-20(24)19(18)11-9-7-8-10-12-22(26)27/h7,9,13-14,17-19,21,25H,5-6,8,10-12,15-16H2,1-4H3,(H,26,27) 1144.0;1044.0;696.0;708.0;696.0;796.0;1044.0 2 93.0695:[C]([C]=[C][C][C])[C][C];95.085:[C]([C]=[C][C][C])[C][C];137.0963:[C](=[C])[C][C]1[C][C]([C])[C]C1=O;137.1321:[C]([C])[C][C]C([C])([C])[C][C]=[C];151.1116:[C][C]=[C][C][C]1[C][C]([C])[C]C1=O;167.0681:[C]([C]=[C][C][C][C]=O)[C][C]C(=O)[O];195.0971:[C]([C]=[C][C][C]C([C][C])=O)[C][C]C(=O)[O] 378.277009696 CNP0391151 C23H38O4 93.0695:[C7H10-H]+;95.085:[C7H10]+H+;137.0963:[C9H12O]+H+;137.1321:[C10H17]+;151.1116:[C10H14O]+H+;167.0681:[C9H12O3-H]+;195.0971:[C11H15O3]+ UHFFFAOYSA OOAHNJDZICJECC 142.4989109354117 93.0695_762.1;95.085_700.3;137.0963_473.8;137.1321_525.2;151.1116_422.3;167.0681_442.9;195.0971_772.4 7 23 1510 1510_CNP0391151 0.005098218768744593 0.6097987719901672 InChI=1S/C23H38O4/c1-15-7-8-18-22(4)11-6-10-21(2,3)17(22)9-12-23(18,5)19(15)20(26)27-14-16(25)13-24/h7,16-19,24-25H,6,8-14H2,1-5H3 1492.0;1392.0;1244.0;1156.0;796.0;1156.0;1156.0;1044.0 2 93.0695:[C]([C]=[C][C])[C][C][C];95.085:[C]([C]=[C][C])[C][C][C];109.0281:C([C])(=[C])[C]C(=O)O[C];137.0963:[C]1[C]=C([C])[C]([C]=O)[C]([C])[C]1;137.1321:[C]1[C][C][C]([C])[C]([C])C1([C])[C];151.1116:[C]1[C]=C([C])[C]([C]=O)C([C])([C])[C]1;167.0681:[C][C]=C([C])[C]C(=O)O[C][C]([C])[O];195.0971:[C]1[C]=C([C])[C](C(=O)O[C][C][O])[C]([C])[C]1 378.277009696 CNP0216730 C23H38O4 93.0695:[C7H10-H]+;95.085:[C7H10]+H+;109.0281:[C6H7O2-2H]+;137.0963:[C9H11O+H]+H+;137.1321:[C10H18-H]+;151.1116:[C10H13O+H]+H+;167.0681:[C9H12O3-H]+;195.0971:[C11H15O3]+ UHFFFAOYSA MWAJABGHRMTDDP 135.48298419414044 93.0695_762.1;95.085_700.3;109.0281_422.3;137.0963_473.8;137.1321_525.2;151.1116_422.3;167.0681_442.9;195.0971_772.4 8 23 1510 1510_CNP0216730 0.0057834867029827415 0.6093472838012973 InChI=1S/C23H38O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(2)20-23(3,27-26-22)19-21(24)25-4/h6-7,9-12H,5,8,13-20H2,1-4H3 696.0;348.0;448.0;1042.0;908.0;908.0 2 93.0695:[C](=[C])[C][C]=[C][C]=[C];95.085:[C]([C])[C]=[C][C][C]=[C];137.1321:[C]([C])[C]=[C][C][C]=[C][C]=[C][C];151.1116:[C](=[C])[C][C][C][C][C][C][C]([C])[O];167.0681:[C]([C])C1([C])[C]C([C])([C][C]=O)OO1;195.0971:[C]([C])[C][C]C1([C])[C]C([C])([C][C]=O)OO1 378.277009696 CNP0297319 C23H38O4 93.0695:[C7H8]+H+;95.085:[C7H11]+;137.1321:[C10H15+H]+H+;151.1116:[C10H17O-2H]+;167.0681:[C9H13O3-2H]+;195.0971:[C11H17O3-2H]+ UHFFFAOYSA VQZBTDHEXDPHRH 135.38267410831185 93.0695_762.1;95.085_700.3;137.1321_525.2;151.1116_422.3;167.0681_442.9;195.0971_772.4 6 23 1510 1510_CNP0297319 0.00471243777649057 0.5981643972780247 InChI=1S/C23H38O4/c1-14(2)15-8-9-22(3)10-11-23(4)17(20(15)22)13-18(25-5)16(12-19(23)24)21(26-6)27-7/h12,14,17-19,21,24H,8-11,13H2,1-7H3 1044.0;1144.0;1256.0;1492.0;696.0;1492.0;1256.0;1156.0 2 93.0695:[C]1[C][C]=[C]C1([C])[C];95.085:[C]1[C][C]=[C]C1([C])[C];109.0281:[C](=[C][C])[C](O[C])O[C];137.0963:[C]([C])([C])[C]=[C][C][C][C]O[C];137.1321:[C]1[C]C([C]([C])[C])=[C]C1([C])[C];151.1116:[C]([C])([C])C([C])=[C][C][C][C]O[C];167.0681:C(=[C][C])([C]([C])O[C])[C](O[C])O[C];195.0971:C1(=[C][C]([C]([C])[C][C][C]1)[O])[C](O[C])O[C] 378.277009696 CNP0071501 C23H38O4 93.0695:[C7H9]+;95.085:[C7H9+H]+H+;109.0281:[C6H7O2-2H]+;137.0963:[C9H14O-H]+;137.1321:[C10H16]+H+;151.1116:[C10H16O-H]+;167.0681:[C9H13O3-2H]+;195.0971:[C11H16O3-H]+ UHFFFAOYSA HKKOLWQOYBQKEY 132.89809901949576 93.0695_762.1;95.085_700.3;109.0281_422.3;137.0963_473.8;137.1321_525.2;151.1116_422.3;167.0681_442.9;195.0971_772.4 8 23 1510 1510_CNP0071501 0.004499184928337638 0.592852382568367 InChI=1S/C23H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)27-21-22(25)20-24/h3-4,6-7,9-10,12-13,22,24-25H,2,5,8,11,14-21H2,1H3 796.0;348.0;808.0;448.0;808.0;896.0 2 93.0695:[C]([C])=[C][C][C]=[C][C];95.085:[C]([C])[C]=[C][C][C]=[C];137.0963:[C](=[C])[C][C][C][C][C][C][C]=O;137.1321:[C]([C])[C]=[C][C][C]=[C][C][C]=[C];151.1116:[C]([C])=[C][C][C][C][C][C][C][C]=O;195.0971:[C](=[C])[C][C][C][C][C][C]C(=O)O[C][C][O] 378.277009696 CNP0001927 C23H38O4 93.0695:[C7H10-H]+;95.085:[C7H11]+;137.0963:[C9H14O-H]+;137.1321:[C10H15+H]+H+;151.1116:[C10H16O-H]+;195.0971:[C11H17O3-2H]+ UHFFFAOYSA LWXLRBPWKGXXED 131.71789394528943 93.0695_762.1;95.085_700.3;137.0963_473.8;137.1321_525.2;151.1116_422.3;195.0971_772.4 6 23 1510 1510_CNP0001927 0.006787580468014645 0.592852382568367 InChI=1S/C23H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)27-22(20-24)21-25/h3-4,6-7,9-10,12-13,22,24-25H,2,5,8,11,14-21H2,1H3 796.0;348.0;808.0;448.0;808.0;896.0 2 93.0695:[C]([C])=[C][C][C]=[C][C];95.085:[C]([C])[C]=[C][C][C]=[C];137.0963:[C](=[C])[C][C][C][C][C][C][C]=O;137.1321:[C]([C])[C]=[C][C][C]=[C][C][C]=[C];151.1116:[C]([C])=[C][C][C][C][C][C][C][C]=O;195.0971:[C](=[C])[C][C][C][C][C][C]C(=O)O[C][C][O] 378.277009696 CNP0352733 C23H38O4 93.0695:[C7H10-H]+;95.085:[C7H11]+;137.0963:[C9H14O-H]+;137.1321:[C10H15+H]+H+;151.1116:[C10H16O-H]+;195.0971:[C11H17O3-2H]+ UHFFFAOYSA JCKNHZDBFKYTQU 131.71789394528943 93.0695_762.1;95.085_700.3;137.0963_473.8;137.1321_525.2;151.1116_422.3;195.0971_772.4 6 23 1510 1510_CNP0352733 0.006832878034020523 0.5906164572813125 InChI=1S/C23H38O4/c1-16(13-21(26)27-15-18(25)14-24)7-9-19-17(2)8-10-20-22(3,4)11-6-12-23(19,20)5/h13,18-20,24-25H,2,6-12,14-15H2,1,3-5H3 1244.0;1044.0;1156.0;796.0;1156.0;908.0;1044.0 2 93.0695:[C]([C])[C]C(=[C])[C][C];95.085:[C]([C])[C]C(=[C])[C][C];137.0963:[C]([C]C([C])=[C][C]=O)[C][C]=[C];137.1321:[C]1[C][C][C]([C])[C]([C])C1([C])[C];151.1116:[C]([C]C([C])=[C][C]=O)[C]C(=[C])[C];167.0681:[C][C]C([C])=[C]C(=O)O[C][C]([C])[O];195.0971:[C]([C]C([C])=[C]C(=O)O[C][C][O])[C][C]=[C] 378.277009696 CNP0104136 C23H38O4 93.0695:[C7H11-2H]+;95.085:[C7H11]+;137.0963:[C9H11O+H]+H+;137.1321:[C10H18-H]+;151.1116:[C10H13O+H]+H+;167.0681:[C9H13O3-2H]+;195.0971:[C11H14O3]+H+ UHFFFAOYSA VBKSFYCGSRJRKA 131.22112379054374 93.0695_762.1;95.085_700.3;137.0963_473.8;137.1321_525.2;151.1116_422.3;167.0681_442.9;195.0971_772.4 7 23 1510 1510_CNP0104136 0.005539498328411731 0.5906164572813125 InChI=1S/C23H38O4/c1-16(13-21(26)27-18(14-24)15-25)7-9-19-17(2)8-10-20-22(3,4)11-6-12-23(19,20)5/h13,18-20,24-25H,2,6-12,14-15H2,1,3-5H3 1244.0;1044.0;1156.0;796.0;1156.0;908.0;1044.0 2 93.0695:[C]([C])[C]C(=[C])[C][C];95.085:[C]([C])[C]C(=[C])[C][C];137.0963:[C]([C]C([C])=[C][C]=O)[C][C]=[C];137.1321:[C]1[C][C][C]([C])[C]([C])C1([C])[C];151.1116:[C]([C]C([C])=[C][C]=O)[C]C(=[C])[C];167.0681:[C][C]C([C])=[C]C(=O)O[C]([C])[C][O];195.0971:[C]([C]C([C])=[C]C(=O)O[C][C][O])[C][C]=[C] 378.277009696 CNP0391784 C23H38O4 93.0695:[C7H11-2H]+;95.085:[C7H11]+;137.0963:[C9H11O+H]+H+;137.1321:[C10H18-H]+;151.1116:[C10H13O+H]+H+;167.0681:[C9H13O3-2H]+;195.0971:[C11H14O3]+H+ UHFFFAOYSA CLHDCEGKGVHSTC 131.22112379054374 93.0695_762.1;95.085_700.3;137.0963_473.8;137.1321_525.2;151.1116_422.3;167.0681_442.9;195.0971_772.4 7 23 1510 1510_CNP0391784 0.005403781624274862 0.5567106582938777 InChI=1S/C23H38O4/c1-16(2)19(5)15-21(25)18(4)9-8-13-23(7)22(27-23)11-10-17(3)12-14-26-20(6)24/h9,12,16,21-22,25H,5,8,10-11,13-15H2,1-4,6-7H3 808.0;708.0;796.0;808.0;796.0;796.0 2 93.0695:[C]([C])([C])C(=[C])[C][C];95.085:[C]([C])([C])C(=[C])[C][C];137.0963:[C]([C])C(=[C])[C][C](C([C])=[C])[O];137.1321:[C]([C])([C])C(=[C])[C][C]C([C])=[C];151.1116:[C]([C]C([C])=[C])[C]1C([C])([C][C])O1;195.0971:[C]([C][C]=[C][C]OC([C])=O)[C]1C([C])([C])O1 378.277009696 CNP0299597 C23H38O4 93.0695:[C7H10-H]+;95.085:[C7H10]+H+;137.0963:[C9H14O-H]+;137.1321:[C10H15+H]+H+;151.1116:[C10H16O-H]+;195.0971:[C11H16O3-H]+ UHFFFAOYSA FJKRTEHKFZYJAN 123.68805052227154 93.0695_762.1;95.085_700.3;137.0963_473.8;137.1321_525.2;151.1116_422.3;195.0971_772.4 6 23 1510 1510_CNP0299597 0.005185044103861411 0.5547217689521462 InChI=1S/C23H38O4/c1-21-10-8-15(24)12-14(21)4-5-16-17-6-7-19(23(3,27)13-20(25)26)22(17,2)11-9-18(16)21/h14-19,24,27H,4-13H2,1-3H3,(H,25,26) 1156.0;1044.0;1144.0;1144.0;1044.0;1244.0;1244.0 2 93.0695:[C]1[C][C][C][C][C]1[C];95.085:[C]1[C][C]C([C])([C])[C]1;137.0963:[C]1[C][C][C]([C])[C]1C([C])([C])[O];137.1321:[C]1[C][C]2[C][C][C][C]C2([C])[C]1;151.1116:[C]1[C][C]2[C][C]([C][C][C]2[C][C]1)[O];167.0681:[C]1[C][C][C][C]1C([C])([C]C(=O)[O])[O];195.0971:[C]1[C][C][C]([C][C])[C]1C([C])([C]C(=O)[O])[O] 378.277009696 CNP0156102 C23H38O4 93.0695:[C7H10-H]+;95.085:[C7H11]+;137.0963:[C9H14O-H]+;137.1321:[C10H15+H]+H+;151.1116:[C10H15O]+;167.0681:[C9H13O3-2H]+;195.0971:[C11H17O3-2H]+ UHFFFAOYSA RAJWFJLYEVWRML 123.24616596030322 93.0695_762.1;95.085_700.3;137.0963_473.8;137.1321_525.2;151.1116_422.3;167.0681_442.9;195.0971_772.4 7 23 1510 1510_CNP0156102 0.004051756560166055 0.5283038430636513 InChI=1S/C23H38O4/c1-16(13-21(26)27-15-19(25)14-24)9-11-22(4)18(3)10-12-23(5)17(2)7-6-8-20(22)23/h13,18-20,24-25H,2,6-12,14-15H2,1,3-5H3 1044.0;1044.0;696.0;1056.0;908.0;1156.0 2 93.0695:[C]1[C][C][C][C]C1=[C];95.085:[C]([C]C([C])=[C])[C][C];137.1321:[C]1[C][C][C]C([C])([C][C])C1=[C];151.1116:[C]([C]C([C])=[C][C]=O)[C]([C])[C][C];167.0681:[C][C]C([C])=[C]C(=O)O[C][C]([C])[O];195.0971:[C]([C]C([C])=[C]C(=O)O[C][C]([C])[O])[C][C] 378.277009696 CNP0282624 C23H38O4 93.0695:[C7H9]+;95.085:[C7H11]+;137.1321:[C10H16]+H+;151.1116:[C10H15O]+;167.0681:[C9H13O3-2H]+;195.0971:[C11H16O3-H]+ UHFFFAOYSA RQBXWYHQAREDEF 117.37672246517818 93.0695_762.1;95.085_700.3;137.1321_525.2;151.1116_422.3;167.0681_442.9;195.0971_772.4 6 23 1510 1510_CNP0282624 0.005311050605809529 0.5283038430636513 InChI=1S/C23H38O4/c1-16(13-21(26)27-19(14-24)15-25)9-11-22(4)18(3)10-12-23(5)17(2)7-6-8-20(22)23/h13,18-20,24-25H,2,6-12,14-15H2,1,3-5H3 1044.0;1044.0;696.0;1056.0;908.0;1156.0 2 93.0695:[C]1[C][C][C][C]C1=[C];95.085:[C]([C]C([C])=[C])[C][C];137.1321:[C]1[C][C][C]C([C])([C][C])C1=[C];151.1116:[C]([C]C([C])=[C][C]=O)[C]([C])[C][C];167.0681:[C][C]C([C])=[C]C(=O)O[C]([C])[C][O];195.0971:[C]([C]C([C])=[C]C(=O)O[C]([C])[C][O])[C][C] 378.277009696 CNP0295896 C23H38O4 93.0695:[C7H9]+;95.085:[C7H11]+;137.1321:[C10H16]+H+;151.1116:[C10H15O]+;167.0681:[C9H13O3-2H]+;195.0971:[C11H16O3-H]+ UHFFFAOYSA VEDMLVJKGIUJRR 117.37672246517818 93.0695_762.1;95.085_700.3;137.1321_525.2;151.1116_422.3;167.0681_442.9;195.0971_772.4 6 23 1510 1510_CNP0295896 0.005174979427955686 0.522338235402023 InChI=1S/C23H38O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(2)19-23(3)20(26-27-22)18-21(24)25-23/h6-9,20H,4-5,10-19H2,1-3H3 796.0;348.0;348.0;1054.0;1054.0 2 93.0695:[C]([C])[C]=[C][C]=[C][C];95.085:[C]([C])[C][C]=[C][C]=[C];137.1321:[C]([C])[C][C]=[C][C]=[C][C][C][C];167.0681:[C]1[C]C(=O)OC1([C])[C]C([C])([C])[O];195.0971:[C]([C])[C]C([C])([C]C1([C])[C][C]C(=O)O1)[O] 378.277009696 CNP0122270 C23H38O4 93.0695:[C7H10-H]+;95.085:[C7H11]+;137.1321:[C10H17]+;167.0681:[C9H13O3-2H]+;195.0971:[C11H17O3-2H]+ UHFFFAOYSA GMLLVOJRMHMDIV 116.05130436718656 93.0695_762.1;95.085_700.3;137.1321_525.2;167.0681_442.9;195.0971_772.4 5 23 1510 1510_CNP0122270 0.004682999753750166 0.5200561484923644 InChI=1S/C23H38O4/c1-5-6-15-23(3,4)21(25)14-13-19-18(17(2)16-20(19)24)11-9-7-8-10-12-22(26)27/h7,9,13-14,18-21,24-25H,2,5-6,8,10-12,15-16H2,1,3-4H3,(H,26,27) 1044.0;1044.0;696.0;708.0;696.0;1244.0 2 93.0695:[C](=[C])[C][C]C(=[C])[C];95.085:[C]([C]=[C][C][C])[C][C];137.0963:[C](=[C])[C][C]1C(=[C])[C][C]([C]1)[O];137.1321:[C]([C])[C][C]C([C])([C])[C][C]=[C];151.1116:[C][C]=[C][C][C]1C(=[C])[C][C]([C]1)[O];195.0971:[C]([C]=[C][C][C][C][C]([C])[O])[C][C]C(=O)[O] 378.277009696 CNP0340669 C23H38O4 93.0695:[C7H9]+;95.085:[C7H10]+H+;137.0963:[C9H12O]+H+;137.1321:[C10H17]+;151.1116:[C10H14O]+H+;195.0971:[C11H17O3-2H]+ UHFFFAOYSA WMLGLMGSFIXSGO 115.54427818262756 93.0695_762.1;95.085_700.3;137.0963_473.8;137.1321_525.2;151.1116_422.3;195.0971_772.4 6 23 1510 1510_CNP0340669 0.004815027136465369 0.5141488015423835 InChI=1S/C23H38O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(2)20-23(3,27-26-22)19-21(24)25/h5-10H,4,11-20H2,1-3H3,(H,24,25) 696.0;612.0;448.0;908.0;908.0 2 93.0695:[C]([C])=[C][C]=[C][C]=[C];95.085:[C]([C])[C]=[C][C]=[C][C];137.1321:[C]([C])[C]=[C][C]=[C][C]=[C][C][C];167.0681:[C]([C])C1([C])[C]C([C])([C][C]=O)OO1;195.0971:[C]([C])[C][C]C1([C])[C]C([C])([C][C]=O)OO1 378.277009696 CNP0181055 C23H38O4 93.0695:[C7H8]+H+;95.085:[C7H10]+H+;137.1321:[C10H15+H]+H+;167.0681:[C9H13O3-2H]+;195.0971:[C11H17O3-2H]+ UHFFFAOYSA MIXTVNJOFJIRKQ 114.23180424824834 93.0695_762.1;95.085_700.3;137.1321_525.2;167.0681_442.9;195.0971_772.4 5 23 1510 1510_CNP0181055 0.004287031949587089 0.5060132055001232 InChI=1S/C23H38O4/c1-15(13-21(25)26-7)9-10-18-16(2)19(27-17(3)24)14-20-22(4,5)11-8-12-23(18,20)6/h15,18-20H,2,8-14H2,1,3-7H3 1244.0;1044.0;1244.0;1056.0;796.0;1539.0;1256.0 2 93.0695:[C]([C][C][C])[C][C]=[C];95.085:[C]([C][C][C])[C][C]=[C];109.0281:C(=[C])([C])[C]OC([C])=O;137.0963:[C]([C][C]([C])[C][C]=O)[C][C]=[C];137.1321:[C]1[C][C][C]([C])[C]([C])C1([C])[C];151.1116:[C]([C][C]([C])[C][C]O[C])[C][C]=[C];195.0971:[C]([C][C]([C])[C]C(=O)O[C])[C]C(=[C])[C][O] 378.277009696 CNP0223602 C23H38O4 93.0695:[C7H11-2H]+;95.085:[C7H11]+;109.0281:[C6H7O2-2H]+;137.0963:[C9H12O]+H+;137.1321:[C10H18-H]+;151.1116:[C10H16O-H]+;195.0971:[C11H17O3-2H]+ UHFFFAOYSA VHMIIIFRUKPDAB 112.42426562955586 93.0695_762.1;95.085_700.3;109.0281_422.3;137.0963_473.8;137.1321_525.2;151.1116_422.3;195.0971_772.4 7 23 1510 1510_CNP0223602 0.00495975984379349 0.4746596968487234 InChI=1S/C23H38O4/c1-19(2)10-7-11-22(6)16(19)9-8-15(24)18-21(5,12-13-23(18,22)25)17-14-26-20(3,4)27-17/h16-18,25H,7-14H2,1-6H3 1592.0;1492.0;796.0;1492.0;1516.0;1516.0 2 95.085:[C]([C][C])C([C])([C])[C];137.0963:[C]([C]C([C])=O)[C]C([C])([C])[C];137.1321:[C]1[C][C][C]([C])[C]([C])C1([C])[C];151.1116:[C]([C]C([C])=O)[C]C([C])([C])[C][C];167.0681:[C]1[C]C([C])([C]([C])[O])[C]([C]=O)[C]1[O];195.0971:[C][C]C([C]1C([C])([C][C][C]1[O])[C]([C])[O])=O 378.277009696 CNP0201264 C23H38O4 95.085:[C7H13-2H]+;137.0963:[C9H14O-H]+;137.1321:[C10H18-H]+;151.1116:[C10H16O-H]+;167.0681:[C9H12O3-H]+;195.0971:[C11H16O3-H]+ UHFFFAOYSA OGGVNSPJFFMXQJ 105.45825140951258 95.085_700.3;137.0963_473.8;137.1321_525.2;151.1116_422.3;167.0681_442.9;195.0971_772.4 6 23 1510 1510_CNP0201264 0.0041153361957674715 0.4722911422872045 InChI=1S/C23H38O4/c1-7-25-17-13-22(14-26-17)11-12-23(27-22)16(3)18(24)15(2)19-20(4,5)9-8-10-21(19,23)6/h15-17,19H,7-14H2,1-6H3 1592.0;1404.0;1044.0;1404.0;1256.0;1592.0 2 95.085:[C]([C])[C]C([C])([C])[C];137.0963:[C]1([C])C([C]([C])[C][C]([C])[C]1)=O;137.1321:[C]1[C][C][C]([C])[C]([C])C1([C])[C];151.1116:[C]1([C])C([C]([C])[C]C([C])([C])[C]1)=O;167.0681:[C]1[C]C2([C][C]([O])O[C]2)O[C]1[C][C];195.0971:[C]([C])O[C]1[C]C2([C][C][C]([C][C])O2)[C]O1 378.277009696 CNP0193360 C23H38O4 95.085:[C7H13-2H]+;137.0963:[C9H12O]+H+;137.1321:[C10H17]+;151.1116:[C10H14O]+H+;167.0681:[C9H13O3-2H]+;195.0971:[C11H17O3-2H]+ UHFFFAOYSA PIERVVMAODGPOO 104.93201414082486 95.085_700.3;137.0963_473.8;137.1321_525.2;151.1116_422.3;167.0681_442.9;195.0971_772.4 6 23 1510 1510_CNP0193360 0.003960833139662986 0.4491501793677982 InChI=1S/C23H38O4/c1-15-9-14-23(5)16(2)7-6-8-19(23)18(15)10-12-22(4)13-11-20(26-27-22)17(3)21(24)25/h15,17-20H,2,6-14H2,1,3-5H3,(H,24,25) 1044.0;1144.0;696.0;908.0;1156.0 2 93.0695:[C]1[C][C][C][C]C1=[C];95.085:[C]1[C][C][C][C]C1=[C];137.1321:[C]1[C][C][C]C([C])([C][C])C1=[C];167.0681:[C]1[C][C]([C]([C])[C]=O)OOC1([C])[C];195.0971:[C]([C][C])C1([C])[C][C][C]([C]([C])[C]=O)OO1 378.277009696 CNP0078172 C23H38O4 93.0695:[C7H9]+;95.085:[C7H9+H]+H+;137.1321:[C10H16]+H+;167.0681:[C9H13O3-2H]+;195.0971:[C11H16O3-H]+ UHFFFAOYSA VRMMLZKUQZCNHU 99.79063495566363 93.0695_762.1;95.085_700.3;137.1321_525.2;167.0681_442.9;195.0971_772.4 5 23 1510 1510_CNP0078172 0.0038533549430236117 0.4472002553210493 InChI=1S/C23H38O4/c1-20(2)17-11-16(24)14-12-22(5,19-13-26-21(3,4)27-19)9-7-15(14)23(17,6)10-8-18(20)25/h12,15-19,24-25H,7-11,13H2,1-6H3 1044.0;1144.0;1044.0;1056.0;1416.0;1516.0 2 93.0695:[C]1[C][C][C]=[C][C]1[C];95.085:[C]1[C][C][C]=[C][C]1[C];137.0963:[C]1[C][C]C(=[C][C]1[C])[C]([C])[O];137.1321:[C]1[C][C]C([C])([C])[C]([C])[C]1[C];151.1116:[C]1[C][C]C(=[C]C1([C])[C][C])[C][O];195.0971:[C]1[C][C]C(=[C]C1([C])[C]([C][O])[O])[C]([C])[O] 378.277009696 CNP0396091 C23H38O4 93.0695:[C7H9]+;95.085:[C7H9+H]+H+;137.0963:[C9H13O]+;137.1321:[C10H16]+H+;151.1116:[C10H14O]+H+;195.0971:[C11H16O3-H]+ UHFFFAOYSA VRLDAMQNTHAYBJ 99.35740756830232 93.0695_762.1;95.085_700.3;137.0963_473.8;137.1321_525.2;151.1116_422.3;195.0971_772.4 6 23 1510 1510_CNP0396091 0.004280777998715519 0.4179714772350624 InChI=1S/C23H38O4/c1-3-4-5-6-7-8-9-10-11-12-20(24)18-21(25)15-13-19-14-16-22(26)23(17-19)27-2/h14,16-17,20,24,26H,3-13,15,18H2,1-2H3 708.0;908.0;448.0 2 109.0281:[c]1[c][c][c]c(c1[O])[O];167.0681:[C]([C]c1[c][c]c(c([c]1)[O])[O])[C]=O;195.0971:[C]([C]c1[c][c]c(c([c]1)O[C])[O])C([C])=O 378.277009696 CNP0117906 C23H38O4 109.0281:[C6H4O2]+H+;167.0681:[C9H8O3+2H]+H+;195.0971:[C11H13O3+H]+H+ UHFFFAOYSA HQXJXOYLPWCMGL 92.86345864394852 109.0281_422.3;167.0681_442.9;195.0971_772.4 3 23 1510 1510_CNP0117906 0.003619474188286855 0.4179714772350624 InChI=1S/C23H38O4/c1-4-6-7-8-9-10-11-12-21(27-5-2)18-20(24)15-13-19-14-16-22(25)23(17-19)26-3/h14,16-17,21,25H,4-13,15,18H2,1-3H3 708.0;908.0;448.0 2 109.0281:[c]1[c][c][c]c(c1[O])[O];167.0681:[C]([C]c1[c][c]c(c([c]1)[O])[O])[C]=O;195.0971:[C]([C]c1[c][c]c(c([c]1)O[C])[O])C([C])=O 378.277009696 CNP0194235 C23H38O4 109.0281:[C6H4O2]+H+;167.0681:[C9H8O3+2H]+H+;195.0971:[C11H13O3+H]+H+ UHFFFAOYSA IIMWZRCCMNNCLQ 92.86345864394852 109.0281_422.3;167.0681_442.9;195.0971_772.4 3 23 1510 1510_CNP0194235 0.003704292760740789 0.3474496835861186 InChI=1S/C23H38O4/c1-16-9-11-23(4)19(15-26-17(2)24)7-6-8-20(23)22(16,3)12-10-18-13-21(25-5)27-14-18/h7,16,18,20-21H,6,8-15H2,1-5H3 1044.0;1144.0;1244.0;1056.0;1044.0;1056.0 2 93.0695:[C]=1[C][C][C][C]([C])[C]1;95.085:[C]=1[C][C][C][C]([C])[C]1;109.0281:[C]([C][C])=[C][C]O[C]=O;137.0963:[C]=1[C][C][C]C([C])([C])C1[C][O];137.1321:[C]1[C][C]([C])C([C])([C])[C][C]1[C];151.1116:[C]=1[C][C][C]C([C])([C][C])C1[C][O] 378.277009696 CNP0222608 C23H38O4 93.0695:[C7H9]+;95.085:[C7H9+H]+H+;109.0281:[C6H7O2-2H]+;137.0963:[C9H13O]+;137.1321:[C10H17]+;151.1116:[C10H15O]+ UHFFFAOYSA FAOCUOODXKJAGO 77.19517019676164 93.0695_762.1;95.085_700.3;109.0281_422.3;137.0963_473.8;137.1321_525.2;151.1116_422.3 6 23 1510 1510_CNP0222608 0.004466949445417483 0.3423582558821439 InChI=1S/C23H38O4/c1-15(12-21(25)26-7)8-10-22(5)16(2)9-11-23(6)17(3)13-19(14-20(22)23)27-18(4)24/h13,15-16,19-20H,8-12,14H2,1-7H3 1492.0;1044.0;1244.0;1056.0;1044.0;1056.0 2 93.0695:C([C])(=[C])[C]([C])[C][C];95.085:[C]([C])[C]([C])C([C])=[C];109.0281:[C]=[C][C]([C])OC([C])=O;137.0963:C1([C])=[C][C]([C][C]C1([C])[C])[O];137.1321:[C]1[C][C]([C])C([C])([C])[C][C]1[C];151.1116:[C]([C])C1([C])C([C])=[C][C]([C][C]1)[O] 378.277009696 CNP0293129 C23H38O4 93.0695:[C7H10-H]+;95.085:[C7H11]+;109.0281:[C6H7O2-2H]+;137.0963:[C9H13O]+;137.1321:[C10H17]+;151.1116:[C10H15O]+ UHFFFAOYSA HMSKDAMSHDREQJ 76.06397438130938 93.0695_762.1;95.085_700.3;109.0281_422.3;137.0963_473.8;137.1321_525.2;151.1116_422.3 6 23 1510 1510_CNP0293129 0.005031714880535874 0.3275061171165367 InChI=1S/C23H38O4/c1-7-12-27-20(26)18-14(2)8-9-17-22(18,5)11-10-16-21(3,4)19(25)15(24)13-23(16,17)6/h8,15-19,24-25H,7,9-13H2,1-6H3 1492.0;1392.0;1244.0;1156.0;1144.0;1156.0 2 93.0695:[C]([C]=[C][C])[C][C][C];95.085:[C]([C]=[C][C])[C][C][C];109.0281:C([C])(=[C])[C]C(=O)O[C];137.0963:[C]1[C][C]([C])[C]C([C])([C])[C]1[O];137.1321:[C]1[C]=C([C])[C]C([C])([C][C])[C]1;151.1116:[C]1[C][C]([C])[C]([C])C([C])([C])[C]1[O] 378.277009696 CNP0197129 C23H38O4 93.0695:[C7H10-H]+;95.085:[C7H10]+H+;109.0281:[C6H7O2-2H]+;137.0963:[C9H14O-H]+;137.1321:[C10H15+H]+H+;151.1116:[C10H16O-H]+ UHFFFAOYSA IXDOKLSVJJFDAR 72.76417750723107 93.0695_762.1;95.085_700.3;109.0281_422.3;137.0963_473.8;137.1321_525.2;151.1116_422.3 6 23 1510 1510_CNP0197129 0.005057707511126946 0.326868400925218 InChI=1S/C23H38O4/c1-16(12-15-27-17(2)24)8-10-19-18(21(25)26-6)9-11-20-22(3,4)13-7-14-23(19,20)5/h9,16,19-20H,7-8,10-15H2,1-6H3 1256.0;1244.0;796.0;1256.0 2 95.085:[C]([C][C]([C])[C][C])[C];109.0281:C(=[C])([C][C])C(=O)O[C];137.1321:[C]1[C][C][C]([C])[C]([C])C1([C])[C];195.0971:[C]([C][C]([C])[C][C][O])[C]C(=[C])C(=O)O[C] 378.277009696 CNP0426234 C23H38O4 95.085:[C7H13-2H]+;109.0281:[C6H7O2-2H]+;137.1321:[C10H18-H]+;195.0971:[C11H17O3-2H]+ UHFFFAOYSA VARIZTVWBCXMKZ 72.62249192727033 95.085_700.3;109.0281_422.3;137.1321_525.2;195.0971_772.4 4 23 1510 1510_CNP0426234 0.005953762892816777 0.3225528165646946 InChI=1S/C23H38O4/c1-16(14-21(25)26-6)8-10-19-18(15-27-17(2)24)9-11-20-22(3,4)12-7-13-23(19,20)5/h9,16,19-20H,7-8,10-15H2,1-6H3 1592.0;1244.0;796.0;1256.0 2 95.085:[C]([C][C])C([C])([C])[C];109.0281:C([C])(=O)O[C]C(=[C])[C];137.1321:[C]1[C][C][C]([C])[C]([C])C1([C])[C];195.0971:[C]([C][C]([C])[C]C(=O)O[C])[C]C(=[C])[C][O] 378.277009696 CNP0149025 C23H38O4 95.085:[C7H13-2H]+;109.0281:[C6H7O2-2H]+;137.1321:[C10H18-H]+;195.0971:[C11H17O3-2H]+ UHFFFAOYSA AHIVNVHHFFJIGQ 71.66367030518495 95.085_700.3;109.0281_422.3;137.1321_525.2;195.0971_772.4 4 23 1510 1510_CNP0149025 0.004912546833770233 0.3065181729531963 InChI=1S/C23H38O4/c1-16(14-21(25)26-6)8-10-19-17(2)9-11-20-22(4,15-27-18(3)24)12-7-13-23(19,20)5/h16,19-20H,2,7-15H2,1,3-6H3 1244.0;1044.0;1056.0;1044.0;1056.0 2 93.0695:[C]([C])[C]C(=[C])[C][C];95.085:[C]([C])[C]C(=[C])[C][C];137.0963:[C]([C][C]([C])[C][C]=O)[C][C]=[C];137.1321:[C]([C])[C]1[C]([C])[C][C][C][C]1[C];151.1116:[C]([C][C]([C])[C][C]=O)[C]C(=[C])[C] 378.277009696 CNP0322314 C23H38O4 93.0695:[C7H11-2H]+;95.085:[C7H11]+;137.0963:[C9H12O]+H+;137.1321:[C10H17]+;151.1116:[C10H14O]+H+ UHFFFAOYSA DLKBIWZQBIBLDR 68.10114859021778 93.0695_762.1;95.085_700.3;137.0963_473.8;137.1321_525.2;151.1116_422.3 5 23 1510 1510_CNP0322314 0.00463452647019173 0.3065181729531963 InChI=1S/C23H38O4/c1-16(12-15-27-18(3)24)8-10-19-17(2)9-11-20-22(19,4)13-7-14-23(20,5)21(25)26-6/h16,19-20H,2,7-15H2,1,3-6H3 1244.0;1044.0;1056.0;1044.0;1056.0 2 93.0695:[C]([C])[C]C(=[C])[C][C];95.085:[C]([C])[C]C(=[C])[C][C];137.0963:[C]1[C][C]C([C])([C][C]1[C])[C]=O;137.1321:[C]([C][C]([C])[C])[C]C(=[C])[C][C];151.1116:[C]1[C][C]C([C])([C]([C])[C]1[C])[C]=O 378.277009696 CNP0332643 C23H38O4 93.0695:[C7H11-2H]+;95.085:[C7H11]+;137.0963:[C9H12O]+H+;137.1321:[C10H17]+;151.1116:[C10H14O]+H+ UHFFFAOYSA XPGASJBKSKJWKV 68.10114859021778 93.0695_762.1;95.085_700.3;137.0963_473.8;137.1321_525.2;151.1116_422.3 5 23 1510 1510_CNP0332643 0.004576912767506043 0.2997570326147365 InChI=1S/C23H38O4/c1-15(24)27-20-9-8-18-17-7-6-16-14-23(25-4,26-5)13-12-21(16,2)19(17)10-11-22(18,20)3/h16-20H,6-14H2,1-5H3 1256.0;1056.0;1156.0;1156.0;1056.0 2 93.0695:[C]1[C][C]C([C])([C])[C]1;95.085:[C]1[C][C]C([C])([C])[C]1;137.0963:[C]1[C][C]([C])[C]([C])[C][C]1O[C];137.1321:[C]1[C][C]2[C][C][C][C]C2([C])[C]1;151.1116:[C]1[C][C]2[C][C][C][C]C2([C])[C]1[O] 378.277009696 CNP0056159 C23H38O4 93.0695:[C7H11-2H]+;95.085:[C7H11]+;137.0963:[C9H14O-H]+;137.1321:[C10H15+H]+H+;151.1116:[C10H15O]+ UHFFFAOYSA WEMQGMZMEXLVDS 66.59898179079909 93.0695_762.1;95.085_700.3;137.0963_473.8;137.1321_525.2;151.1116_422.3 5 23 1510 1510_CNP0056159 0.0038808817953916762 0.2982578581457951 InChI=1S/C23H38O4/c1-18(17(25)27-5)8-6-9-20(3)19(18,2)11-12-22-10-7-16(13-21(20,22)4)23(26,14-22)15-24/h16,24,26H,6-15H2,1-5H3 1492.0;1392.0;1044.0;1044.0;1044.0 2 93.0695:[C]1[C][C][C][C]([C])[C]1;95.085:[C]1[C][C][C][C]([C])[C]1;137.0963:[C]1[C][C]2[C][C]([C])[C]1[C][C]2[O];137.1321:[C]1[C][C][C]([C])C([C])([C])[C]1[C];151.1116:[C]1[C][C]2[C][C]([C])C1([C])[C][C]2[O] 378.277009696 CNP0331932 C23H38O4 93.0695:[C7H10-H]+;95.085:[C7H10]+H+;137.0963:[C9H12O]+H+;137.1321:[C10H17]+;151.1116:[C10H14O]+H+ UHFFFAOYSA YMOUBIDEGPSLHS 66.26590038721251 93.0695_762.1;95.085_700.3;137.0963_473.8;137.1321_525.2;151.1116_422.3 5 23 1510 1510_CNP0331932 0.0036769975354821035 0.2978619421045414 InChI=1S/C23H38O4/c1-15(25)27-19-9-10-21(4)17(20(19,2)3)8-11-22-12-16(6-7-18(21)22)23(13-22,14-24)26-5/h16-19,24H,6-14H2,1-5H3 1492.0;1392.0;1044.0;1056.0;1044.0 2 93.0695:[C]1[C][C][C][C]([C])[C]1;95.085:[C]1[C][C][C][C]([C])[C]1;137.0963:[C]1[C][C]2[C][C]([C][C]2O[C])[C]1;137.1321:[C]1[C][C]C([C])([C])[C]([C])[C]1[C];151.1116:[C]1[C][C]2[C]C([C])([C][C]2O[C])[C]1 378.277009696 CNP0264446 C23H38O4 93.0695:[C7H10-H]+;95.085:[C7H10]+H+;137.0963:[C9H12O]+H+;137.1321:[C10H17]+;151.1116:[C10H14O]+H+ UHFFFAOYSA MLWZOEODCMKKCC 66.17793712912933 93.0695_762.1;95.085_700.3;137.0963_473.8;137.1321_525.2;151.1116_422.3 5 23 1510 1510_CNP0264446 0.004027226822576058 0.2942829185543243 InChI=1S/C23H38O4/c1-14(24)18-9-12-23(26)20-6-5-16-13-17(27-15(2)25)7-10-21(16,3)19(20)8-11-22(18,23)4/h14,16-20,24,26H,5-13H2,1-4H3 1256.0;1056.0;1156.0;1392.0;1044.0 2 93.0695:[C]1[C][C][C][C][C]1[C];95.085:[C]1[C][C][C][C][C]1[C];137.0963:[C]1[C][C]([C][C])C([C])([C])[C]1[O];137.1321:[C]1[C][C]C([C])([C])[C]([C][C])[C]1;151.1116:[C]1[C][C][C]C2([C][C][C]C12[C])[O] 378.277009696 CNP0173450 C23H38O4 93.0695:[C7H11-2H]+;95.085:[C7H11]+;137.0963:[C9H14O-H]+;137.1321:[C10H16]+H+;151.1116:[C10H15O]+ UHFFFAOYSA WXPLTPNJECKYBN 65.3827620429251 93.0695_762.1;95.085_700.3;137.0963_473.8;137.1321_525.2;151.1116_422.3 5 23 1510 1510_CNP0173450 0.003932898837289721 0.2936349497594276 InChI=1S/C23H38O4/c1-16(12-15-27-18(3)24)11-14-22(4)17(2)9-10-20-19(22)8-7-13-23(20,5)21(25)26-6/h8,16-17,20H,7,9-15H2,1-6H3 1044.0;1144.0;1256.0;1144.0;1256.0 2 93.0695:[C]=1[C][C][C]([C])[C][C]1;95.085:[C]=1[C][C][C]([C])[C][C]1;137.0963:[C]=1[C][C]C([C])([C]([C])[C]1)[C]=O;137.1321:[C]1[C][C]([C])C([C])([C])C(=[C])[C]1;151.1116:[C]=1[C][C]C([C])([C]([C][C])[C]1)[C]=O 378.277009696 CNP0151222 C23H38O4 93.0695:[C7H9]+;95.085:[C7H9+H]+H+;137.0963:[C9H10O+2H]+H+;137.1321:[C10H15+H]+H+;151.1116:[C10H12O+2H]+H+ UHFFFAOYSA QRTYKWKFBWMQFE 65.23879857492602 93.0695_762.1;95.085_700.3;137.0963_473.8;137.1321_525.2;151.1116_422.3 5 23 1510 1510_CNP0151222 0.0060245921063532435 0.2895069477500593 InChI=1S/C23H38O4/c1-20(2)26-13-19(27-20)21(3)9-8-17-15(10-21)6-7-18-22(4,14-24)11-16(25)12-23(17,18)5/h10,16-19,24-25H,6-9,11-14H2,1-5H3 1044.0;1144.0;1144.0;1592.0;1144.0 2 93.0695:[C]1[C][C][C]=[C][C]1[C];95.085:[C]1[C][C][C]=[C][C]1[C];137.0963:[C]1([C][C]([C])[C]([C])[C]([C])[C]1)[O];137.1321:[C]1[C]C(=[C])[C]([C][C])[C]([C])[C]1;151.1116:[C]([C])[C]1[C]([C])[C][C]([C][C]1[C])[O] 378.277009696 CNP0327739 C23H38O4 93.0695:[C7H9]+;95.085:[C7H9+H]+H+;137.0963:[C9H14O-H]+;137.1321:[C10H14+2H]+H+;151.1116:[C10H16O-H]+ UHFFFAOYSA RFVIIASIYASSNN 64.32165335148886 93.0695_762.1;95.085_700.3;137.0963_473.8;137.1321_525.2;151.1116_422.3 5 23 1510 1510_CNP0327739 0.0039970670341742095 0.247927039085821 InChI=1S/C23H38O4/c1-15(2)21(26)27-14-16(3)8-10-18-17(20(24)25)9-11-19-22(4,5)12-7-13-23(18,19)6/h9,15-16,18-19H,7-8,10-14H2,1-6H3,(H,24,25) 1592.0;1244.0;796.0;1256.0 2 95.085:[C]([C][C])C([C])([C])[C];109.0281:[C][C]=C([C][C])C(=O)[O];137.1321:[C]1[C][C][C]([C])[C]([C])C1([C])[C];167.0681:[C]([C][C]([C])[C][O])[C]C(=[C])C(=O)[O] 378.277009696 CNP0323283 C23H38O4 95.085:[C7H13-2H]+;109.0281:[C6H7O2-2H]+;137.1321:[C10H18-H]+;167.0681:[C9H13O3-2H]+ UHFFFAOYSA VPUKVOBLJNBJCS 55.08357291068136 95.085_700.3;109.0281_422.3;137.1321_525.2;167.0681_442.9 4 23 1510 1510_CNP0323283 0.005867034622801035 0.2260436262377468 InChI=1S/C23H38O4/c1-16-6-7-17-20(4)14-25-19(2,3)26-18(20)8-9-21(17,5)23(16)11-10-22(27-23)12-13-24-15-22/h16-18H,6-15H2,1-5H3 1492.0;1504.0;1404.0;1504.0 2 95.085:[C]([C][C][C])[C][C][C];137.0963:[C]1[C][C]([C])[C](C([C])([C])[C]1)[O];137.1321:[C]1[C][C]([C])[C]C([C])([C][C])[C]1;151.1116:[C]1[C][C]([C])[C](C([C])([C][C])[C]1)[O] 378.277009696 CNP0386780 C23H38O4 95.085:[C7H12-H]+;137.0963:[C9H14O-H]+;137.1321:[C10H16]+H+;151.1116:[C10H16O-H]+ UHFFFAOYSA QETHKRDIJLVIMV 50.221591855302485 95.085_700.3;137.0963_473.8;137.1321_525.2;151.1116_422.3 4 23 1510 1510_CNP0386780 0.003278942501992444 1.0 InChI=1S/C12H20N2O2/c1-5-9(4)11-7-13-10(6-8(2)3)12(15)14(11)16/h7-9,16H,5-6H2,1-4H3 1101.0;796.0;1861.0;710.0;653.0;448.0;653.0;753.0;1017.0;1018.0;796.0;1101.0 2 79.0551:[C]([C])([C])[C][c][c];81.0697:[C]([C])[C]([C])[c][c];84.0809:[C]([C])([C])[C][c][n];102.0924:[C]([C])[C]([C])[c]n[O];129.1024:[C]([C])[C]([C])c([c][n])n[O];140.0488:[C]([C])c1[c]n[c]c(n1[O])=O;141.1028:[C]([C])[C]([C])c([c]n[c])n[O];155.1186:[C]([C])[C]([C])c([c]n[c][C])n[O];165.0536:[C]([C])([C])c1[c]nc([C])c(n1[O])=O;183.1137:[C]([C])[C]([C])c1[c]nc([C])c(n1[O])=O;197.1641:[C]([C])[C]([C])c([c]n[c][C][C]([C])[C])n[O];198.1688:[C]([C])[C]([C])c([c]n[c][C][C]([C])[C])n[O] 224.15247788 CNP0168796 C12H20N2O2 79.0551:[C6H9-2H]+;81.0697:[C6H10-H]+;84.0809:[C5H9N]+H+;102.0924:[C5H10NO+H]+H+;129.1024:[C6H11N2O+H]+H+;140.0488:[C6H6N2O2+H]+H+;141.1028:[C7H11N2O+H]+H+;155.1186:[C8H13N2O+H]+H+;165.0536:[C8H10N2O2-H]+;183.1137:[C9H13N2O2+H]+H+;197.1641:[C11H20N2O]+H+;198.1688:[C11H20N2O+H]+H+ UHFFFAOYSA IUZCDJYHMMWBBE 441.9063697075286 79.0551_107.8;81.0697_118.3;84.0809_709.8;102.0924_107.8;129.1024_128.8;140.0488_147.2;141.1028_473.2;155.1186_165.6;165.0536_181.4;183.1137_170.9;197.1641_999.0;198.1688_105.2 12 26 545 545_CNP0168796 1.0 1.0 InChI=1S/C12H20N2O2/c1-8(2)5-10-7-13-11(6-9(3)4)12(15)14(10)16/h7-9,16H,5-6H2,1-4H3 1101.0;796.0;1861.0;710.0;653.0;448.0;653.0;753.0;1017.0;1018.0;796.0;1101.0 2 79.0551:[C]([C])([C])[C][c][c];81.0697:[C]([C])([C])[C][c][c];84.0809:[C]([C])([C])[C][c][n];102.0924:[C]([C])([C])[C][c]n[O];129.1024:[C]([C])([C])[C]c([c][n])n[O];140.0488:c1([C])[c]nc([C])c(n1[O])=O;141.1028:[C]([C])([C])[C][c]n[c][c]n[O];155.1186:[C]([C])([C])[C][c]n[c]c([C])n[O];165.0536:[C]([C])[C]c1[c]nc([C])c(n1[O])=O;183.1137:[C]([C])([C])[C]c1c(n(c([C])[c]n1)[O])=O;197.1641:[C]([C])([C])[C]c([c]n[c][C][C]([C])[C])n[O];198.1688:[C]([C])([C])[C]c([c]n[c][C][C]([C])[C])n[O] 224.15247788 CNP0305836 C12H20N2O2 79.0551:[C6H9-2H]+;81.0697:[C6H10-H]+;84.0809:[C5H9N]+H+;102.0924:[C5H10NO+H]+H+;129.1024:[C6H11N2O+H]+H+;140.0488:[C6H6N2O2+H]+H+;141.1028:[C7H11N2O+H]+H+;155.1186:[C8H13N2O+H]+H+;165.0536:[C8H10N2O2-H]+;183.1137:[C9H13N2O2+H]+H+;197.1641:[C11H20N2O]+H+;198.1688:[C11H20N2O+H]+H+ UHFFFAOYSA VIXDKWMATBSRFJ 441.9063697075286 79.0551_107.8;81.0697_118.3;84.0809_709.8;102.0924_107.8;129.1024_128.8;140.0488_147.2;141.1028_473.2;155.1186_165.6;165.0536_181.4;183.1137_170.9;197.1641_999.0;198.1688_105.2 12 26 545 545_CNP0305836 0.009663349283707023 0.9928954581860332 InChI=1S/C12H20N2O2/c1-8(2)5-10-11(15)14-9(7-13-10)6-12(3,4)16/h7-8,16H,5-6H2,1-4H3,(H,14,15) 1101.0;796.0;1070.0;970.0;653.0;448.0;653.0;753.0;1017.0;1018.0;1309.0;1017.0 2 79.0551:[c]([C][C]([C])[C])[c];81.0697:[c]([C][C]([C])[C])[c];84.0809:[C]([C])([C])[C][c][n];102.0924:[c]([C]C([C])([C])[O])[n];129.1024:c([C]C([C])([C])[O])([c][n])[n];140.0488:c([C][C]([C])[O])([c][n])nc=O;141.1028:[C]([C])([C])[C]c(c([n])=O)n[c];155.1186:c([C]C([C])([C])[O])([c]n[c][C])[n];165.0536:c1([C][C]([C])[O])[c]nc([C])c(n1)=O;183.1137:c1([C]C([C])([C])[O])[c]nc([C])c(n1)=O;197.1641:[C]([C])([C])[C][c]n[c]c([C]C([C])([C])[O])[n];198.1688:[C]([C])([C])[C][c]n[c]c([C]C([C])([C])[O])[n] 224.15247788 CNP0351682 C12H20N2O2 79.0551:[C6H8-H]+;81.0697:[C6H8]+H+;84.0809:[C5H9N]+H+;102.0924:[C5H10NO+H]+H+;129.1024:[C6H11N2O+H]+H+;140.0488:[C6H8N2O2]+;141.1028:[C7H11N2O+H]+H+;155.1186:[C8H13N2O+H]+H+;165.0536:[C8H10N2O2-H]+;183.1137:[C9H13N2O2+H]+H+;197.1641:[C11H20N2O]+H+;198.1688:[C11H20N2O+H]+H+ UHFFFAOYSA LFPVONRFFDDQNC 438.7668274260832 79.0551_107.8;81.0697_118.3;84.0809_709.8;102.0924_107.8;129.1024_128.8;140.0488_147.2;141.1028_473.2;155.1186_165.6;165.0536_181.4;183.1137_170.9;197.1641_999.0;198.1688_105.2 12 26 545 545_CNP0351682 0.01003438917243908 0.9823919554274504 InChI=1S/C12H20N2O2/c1-7(2)5-9-6-13-10(12(16)14-9)11(15)8(3)4/h6-8,11,15H,5H2,1-4H3,(H,14,16) 1101.0;796.0;710.0;917.0;448.0;1017.0;653.0;753.0;1553.0;796.0;1061.0 2 81.0697:[C]([C])([C])[C][c][c];84.0809:[C]([C])([C])[C][c][n];86.0962:[C]([C])([C])[C][c][n];129.1024:[C]([C])([C])[C](c([c][n])[n])[O];140.0488:c1([C])[c]nc([C][O])c(n1)=O;141.1028:[C]([C])([C])[C]c([c][n])nc=O;155.1186:[C]([C])([C])[C]([c]n[c]c([C])[n])[O];165.0536:[C]([C])[C]c1[c]nc([C][O])c(n1)=O;183.1137:[C]([C])([C])[C](c1c(nc([C])[c]n1)=O)[O];197.1641:[C]([C])([C])[C]c([c]n[c][C]([C]([C])[C])[O])[n];198.1688:[C]([C])([C])[C]c([c]n[c][C]([C]([C])[C])[O])[n] 224.15247788 CNP0429564 C12H20N2O2 81.0697:[C6H10-H]+;84.0809:[C5H10N]+;86.0962:[C5H10N+H]+H+;129.1024:[C6H10N2O+2H]+H+;140.0488:[C6H6N2O2+H]+H+;141.1028:[C7H11N2O+H]+H+;155.1186:[C8H13N2O+H]+H+;165.0536:[C8H10N2O2-H]+;183.1137:[C9H13N2O2+H]+H+;197.1641:[C11H20N2O]+H+;198.1688:[C11H20N2O+H]+H+ UHFFFAOYSA HNNUZZMCWXFRQM 434.12526265282486 81.0697_118.3;84.0809_709.8;86.0962_289.2;129.1024_128.8;140.0488_147.2;141.1028_473.2;155.1186_165.6;165.0536_181.4;183.1137_170.9;197.1641_999.0;198.1688_105.2 11 26 545 545_CNP0429564 0.013665408850340092 0.94918023578444 InChI=1S/C12H20N2O2/c1-3-5-6-13-7-8-14(11-13)9-10-16-12(15)4-2/h4,7-8H,2-3,5-6,9-11H2,1H3 708.0;1158.0;710.0;448.0;610.0;1553.0;1860.0;908.0;653.0;708.0;360.0 2 84.0809:[C]([C])[C][C][N][C];86.0962:[C]([C])[C][C][N][C];129.1024:[C]1=[C]N([C])[C]N1[C][C][O];140.0488:[C]1=[C][N][C]N1[C][C]O[C]=O;141.1028:[C]([C])N1[C]=[C]N([C][C][O])[C]1;154.1578:[C]([C])[C][C]N1[C]=[C]N([C][C])[C]1;155.1186:[C]([C])[C]N1[C]=[C]N([C][C][O])[C]1;165.0536:[C](=[C])C(=O)O[C][C][N][C]=[C][N][C];183.1137:[C](=[C])C(=O)O[C][C]N1[C]=[C]N([C])[C]1;197.1641:[C]([C])[C][C][N][C]=[C][N][C][C]O[C][C]=[C];198.1688:[C]([C])[C][C][N][C]N([C])[C][C]O[C][C]=[C] 224.15247788 CNP0345092 C12H20N2O2 84.0809:[C5H11N-H]+;86.0962:[C5H11N]+H+;129.1024:[C6H10N2O+2H]+H+;140.0488:[C6H8N2O2]+;141.1028:[C7H12N2O]+H+;154.1578:[C9H17N2]+H+;155.1186:[C8H14N2O]+H+;165.0536:[C8H11N2O2-2H]+;183.1137:[C9H13N2O2+H]+H+;197.1641:[C11H18N2O+2H]+H+;198.1688:[C11H19N2O+2H]+H+ UHFFFAOYSA SZMNPQWOHCYCPE 419.4487921936379 84.0809_709.8;86.0962_289.2;129.1024_128.8;140.0488_147.2;141.1028_473.2;154.1578_115.7;155.1186_165.6;165.0536_181.4;183.1137_170.9;197.1641_999.0;198.1688_105.2 11 26 545 545_CNP0345092 0.006540094073563406 0.9385206873962642 InChI=1S/C12H20N2O2/c1-3-8(2)10-12(16)14-7-5-4-6-9(14)11(15)13-10/h8-10H,3-7H2,1-2H3,(H,13,15) 1201.0;1201.0;1453.0;653.0;653.0;1061.0;653.0;753.0;1771.0;1001.0;1101.0 2 81.0697:[C]([C])[C]([C])[C][C];84.0809:[C]1[C][C][C][N][C]1;86.0962:[C]([C])[C]([C])[C][N];129.1024:[C]([C])[C]([C])[C](C([N])=O)[N];140.0488:[C]([C])[C]1C([N][C]C(=N1)[O])=O;141.1028:[C]1[C][C][C](C(=N[C])[O])[N][C]1;155.1186:[C]1[C][C][C]N([C]1)C([C][C][C])=O;165.0536:[C]([C])([C])[C]1C([N][C]([C])C(=N1)[O])=O;183.1137:[C]([C])[C]([C])[C]1C([N][C]([C])C(=N1)[O])=O;197.1641:[C]([C])[C]([C])[C]N=C([C]1[C][C][C][C][N]1)[O];198.1688:[C]([C])[C]([C])[C]N=C([C]1[C][C][C][C][N]1)[O] 224.15247788 CNP0260790 C12H20N2O2 81.0697:[C6H10-H]+;84.0809:[C5H9N]+H+;86.0962:[C5H10N+H]+H+;129.1024:[C6H10N2O+2H]+H+;140.0488:[C6H7N2O2]+H+;141.1028:[C7H11N2O+H]+H+;155.1186:[C9H14NO+2H]+H+;165.0536:[C8H11N2O2-2H]+;183.1137:[C9H14N2O2]+H+;197.1641:[C11H20N2O]+H+;198.1688:[C11H20N2O+H]+H+ UHFFFAOYSA NUAAKGTVBAGZNF 414.7382698626974 81.0697_118.3;84.0809_709.8;86.0962_289.2;129.1024_128.8;140.0488_147.2;141.1028_473.2;155.1186_165.6;165.0536_181.4;183.1137_170.9;197.1641_999.0;198.1688_105.2 11 26 545 545_CNP0260790 0.006585546298927889 0.9087796060053224 InChI=1S/C12H20N2O2/c1-8(2)5-6-9-12(16)14-7-3-4-10(14)11(15)13-9/h8-10H,3-7H2,1-2H3,(H,13,15) 1101.0;1201.0;1309.0;448.0;1509.0;653.0;753.0;653.0;1101.0 2 84.0809:[C]([C][C][C])[C][N];86.0962:[C]([C][C][C])[C][N];140.0488:[C]1[C][C]N([C]1C(=[N])[O])[C]=O;141.1028:[C]1[C][C][N][C]1C(=N[C][C])[O];155.1186:[C]1[C][C][N][C]1C(=N[C][C][C])[O];165.0536:[C]([C][C][C])[C]1C([N][C]C(=N1)[O])=O;183.1137:[C]1[C][C]N2[C]1C(=N[C]([C][C])C2=O)[O];197.1641:[C]1[C][C][N][C]1C(=N[C][C][C][C]([C])[C])[O];198.1688:[C]1[C][C][N][C]1C(=N[C][C][C][C]([C])[C])[O] 224.15247788 CNP0272986 C12H20N2O2 84.0809:[C5H9N]+H+;86.0962:[C5H9N+2H]+H+;140.0488:[C6H8N2O2]+;141.1028:[C7H11N2O+H]+H+;155.1186:[C8H13N2O+H]+H+;165.0536:[C8H11N2O2-2H]+;183.1137:[C9H13N2O2+H]+H+;197.1641:[C11H20N2O]+H+;198.1688:[C11H20N2O+H]+H+ UHFFFAOYSA IGZIEGLOLSUNTO 401.59549655405016 84.0809_709.8;86.0962_289.2;140.0488_147.2;141.1028_473.2;155.1186_165.6;165.0536_181.4;183.1137_170.9;197.1641_999.0;198.1688_105.2 9 26 545 545_CNP0272986 0.006489622135158744 0.8077527354982778 InChI=1S/C12H20N2O2/c1-8(2)5-10-7-13-11(6-9(3)4)12(15)14(10)16/h7-9,15H,5-6H2,1-4H3 1773.0;796.0;1686.0;1326.0;1225.0;448.0;2032.0;1325.0;2032.0;2033.0;796.0;1773.0 2 79.0551:[C]([C])([C])[C][c][c];81.0697:[C]([C])([C])[C][c][c];84.0809:[C]([C])([C])[C][c][n];86.0962:[C]([C])([C])[C][c][n];129.1024:[C]([C])([C])[C]c(c([n])[O])[n];140.0488:c1([C])[c]nc([C])c(n1=O)[O];141.1028:[C]([C])([C])[C][c]n[c][c]n=O;155.1186:[C]([C])([C])[C][c]n[c]c([C])n=O;165.0536:[C]([C])[C]c1[c]nc([C])c(n1=O)[O];183.1137:[C]([C])([C])[C]c1c(n(c([C])[c]n1)=O)[O];197.1641:[C]([C])([C])[C]c([c]n[c][C][C]([C])[C])n=O;198.1688:[C]([C])([C])[C][c]nc(c([C][C]([C])[C])[n])[O] 224.15247788 CNP0339961 C12H20N2O2 79.0551:[C6H8-H]+;81.0697:[C6H10-H]+;84.0809:[C5H9N]+H+;86.0962:[C5H9N+2H]+H+;129.1024:[C6H10N2O+2H]+H+;140.0488:[C6H6N2O2+H]+H+;141.1028:[C7H10N2O+2H]+H+;155.1186:[C8H12N2O+2H]+H+;165.0536:[C8H10N2O2-H]+;183.1137:[C9H13N2O2+H]+H+;197.1641:[C11H19N2O+H]+H+;198.1688:[C11H19N2O+2H]+H+ UHFFFAOYSA DNJZKZJAZHFYQY 356.9510789653695 79.0551_107.8;81.0697_118.3;84.0809_709.8;86.0962_289.2;129.1024_128.8;140.0488_147.2;141.1028_473.2;155.1186_165.6;165.0536_181.4;183.1137_170.9;197.1641_999.0;198.1688_105.2 12 26 545 545_CNP0339961 0.006748079405843571 0.674441264954986 InChI=1S/C12H20N2O2/c1-12(2)8(5-11(12)13)4-9-6-10(7-15-3)16-14-9/h6,8,11H,4-5,7,13H2,1-3H3 1355.0;853.0;1256.0;653.0;696.0;696.0;696.0;1725.0;853.0;1803.0 2 79.0551:[C]1[C][C]C1([C])[C];81.0697:[C]1[C][C]C1([C])[C];84.0809:[C]1[C][C]([C]1[C])[N];86.0962:[C]([C])([C]([C])[C])[N];93.0689:[C]1([C])[C][C]C1([C])[C];141.1028:[C]1([C][c]no)[C][C]([C]1[C])[N];155.1186:[C]1([C][c]no)[C][C](C1([C])[C])[N];165.0536:[C]([C]c1[c]c([C][O])on1)[C][C][N];183.1137:[C]([C]c1[c]c([C]O[C])on1)[C][C][N];197.1641:[C]1([C][c][c]c([C]O[C])o)[C][C]C1([C])[C] 224.15247788 CNP0005425 C12H20N2O2 79.0551:[C6H9-2H]+;81.0697:[C6H9]+;84.0809:[C5H9N]+H+;86.0962:[C5H11N]+H+;93.0689:[C7H11-2H]+;141.1028:[C7H11N2O+H]+H+;155.1186:[C8H14N2O]+H+;165.0536:[C8H11N2O2-2H]+;183.1137:[C9H14N2O2]+H+;197.1641:[C12H18O2+2H]+H+ UHFFFAOYSA FZTCMJXBIGUGGC 298.0398909772113 79.0551_107.8;81.0697_118.3;84.0809_709.8;86.0962_289.2;93.0689_191.9;141.1028_473.2;155.1186_165.6;165.0536_181.4;183.1137_170.9;197.1641_999.0 10 26 545 545_CNP0005425 0.005655519835713782 1.0 InChI=1S/C12H18N2O2/c1-2-3-4-8-14-11(15)9-6-5-7-10(9)13-12(14)16/h2-8H2,1H3,(H,13,16) 653.0;753.0;753.0;1406.0;1449.0;1001.0;865.0;348.0 2 55.0536:[C]([C])[C][C];79.0221:c([C])([c][C])c=O;94.0291:[c]([C])c([C])n[c][O];128.0672:[C]([C])[C]n(c=O)c([n])[O];136.0734:[C]1[C][C]c2c1c(n[c]n2)=O;165.0546:[C]1[C][C]c2c1c(n([C])c(n2)[O])=O;195.1487:[C]([C])[C][C][C]nc(nc1[C][C][C][c]1)[O];196.1521:[C]([C])[C][C][C]nc(nc1[C][C][C][c]1)[O] 222.136827816 CNP0341883 C12H18N2O2 55.0536:[C4H8-H]+;79.0221:[C5H4O-H]+;94.0291:[C5H5NO-H]+;128.0672:[C5H7N2O2]+H+;136.0734:[C7H5N2O+2H]+H+;165.0546:[C8H9N2O2]+;195.1487:[C11H18N2O]+H+;196.1521:[C11H18N2O+H]+H+ UHFFFAOYSA PANQLXVBDRZFBB 316.25097599618204 55.0536_137.0;79.0221_151.3;94.0291_174.1;128.0672_154.1;136.0734_117.0;165.0546_148.4;195.1487_999.0;196.1521_199.8 8 18 514 514_CNP0341883 1.0 0.9903743480176588 InChI=1S/C12H18N2O2/c1-10(14-8-3-5-12(14)16)6-9-13-7-2-4-11(13)15/h6,9-10H,2-5,7-8H2,1H3 653.0;610.0;753.0;1158.0;1058.0;1001.0;1596.0 2 55.0536:[C]=[C][C][C];94.0291:[C](=[C][C][C])[N][C]=O;136.0734:[C]1[C][C]N([C][C]=[C][N])C1=O;165.0546:[C]1[C][C]N([C][C]=[C][N][C]=O)C1=O;167.1538:[C]1[C][C]N([C]([C])[C]=[C][N][C][C])[C]1;195.1487:[C][C][C][N][C]=[C][C]([C])N1[C][C][C]C1=O;196.1521:[C][C][C][N][C]=[C][C]([C])N1[C][C][C]C1=O 222.136827816 CNP0270194 C12H18N2O2 55.0536:[C4H6]+H+;94.0291:[C5H6NO-2H]+;136.0734:[C7H9N2O-H]+;165.0546:[C8H9N2O2]+;167.1538:[C10H16N2+2H]+H+;195.1487:[C11H18N2O]+H+;196.1521:[C11H18N2O+H]+H+ UHFFFAOYSA GYXSATFJEGJQTC 313.2068541621671 55.0536_137.0;94.0291_174.1;136.0734_117.0;165.0546_148.4;167.1538_371.1;195.1487_999.0;196.1521_199.8 7 18 514 514_CNP0270194 0.002305267060789107 0.978732727294911 InChI=1S/C12H18N2O2/c1-11(2)8-5-6-12(11,3)10(15)7-9(8)14(4)13-16/h7-8H,5-6H2,1-4H3 696.0;1044.0;796.0;1244.0;1856.0;1592.0;1001.0;1667.0 2 55.0536:[C]([C])[C][C];93.07:[C]1[C][C][C]([C])[C]1[C];107.0488:[C]([C][C])[C]([C])C([C])=O;128.0672:C(=[C][C]=O)([C])N([C])N=O;165.0546:[C]1[C][C]C(=[C]C([C]1[C])=O)[N]N=O;167.1538:[C]1[C][C]([C]N([C])[N])C([C])([C])[C]1[C];195.1487:[C]1[C][C](C(=[C])N([C])N=O)C([C])([C])[C]1[C];196.1521:[C]1[C][C](C(=[C])N([C])N=O)C([C])([C])[C]1[C] 222.136827816 CNP0030410 C12H18N2O2 55.0536:[C4H7]+;93.07:[C7H11-2H]+;107.0488:[C7H9O-2H]+;128.0672:[C5H5N2O2+2H]+H+;165.0546:[C8H9N2O2]+;167.1538:[C10H17N2+H]+H+;195.1487:[C11H18N2O]+H+;196.1521:[C11H18N2O+H]+H+ UHFFFAOYSA XIXAPCKYCBFXNO 309.5251802464207 55.0536_137.0;93.07_125.6;107.0488_119.9;128.0672_154.1;165.0546_148.4;167.1538_371.1;195.1487_999.0;196.1521_199.8 8 18 514 514_CNP0030410 0.0022854445658094746 0.9376468612849136 InChI=1S/C12H18N2O2/c1-4-12(2,3)14-10(15)8-6-5-7-9(8)13-11(14)16/h4-7H2,1-3H3,(H,13,16) 653.0;753.0;753.0;1406.0;1449.0;1001.0;865.0;1044.0 2 55.0536:[C]([C])([C])[C];79.0221:c([C])([c][C])c=O;94.0291:[c]([C])c([C])n[c][O];128.0672:[C]([C])([C])n(c=O)c([n])[O];136.0734:[C]1[C][C]c2c1c(n[c]n2)=O;165.0546:[c]1[c]c(n(c(n1)[O])C([C])([C])[C])=O;195.1487:[C]([C])C([C])([C])nc(nc1[C][C][C][c]1)[O];196.1521:[C]([C])C([C])([C])nc(nc1[C][C][C][c]1)[O] 222.136827816 CNP0371864 C12H18N2O2 55.0536:[C4H8-H]+;79.0221:[C5H4O-H]+;94.0291:[C5H5NO-H]+;128.0672:[C5H7N2O2]+H+;136.0734:[C7H5N2O+2H]+H+;165.0546:[C8H9N2O2]+;195.1487:[C11H18N2O]+H+;196.1521:[C11H18N2O+H]+H+ UHFFFAOYSA REVGNUIMKCBNQX 296.5317350211106 55.0536_137.0;79.0221_151.3;94.0291_174.1;128.0672_154.1;136.0734_117.0;165.0546_148.4;195.1487_999.0;196.1521_199.8 8 18 514 514_CNP0371864 0.002246834042113211 0.9079570592060264 InChI=1S/C12H18N2O2/c1-11(2)8-4-5-12(11,3)9(15)7(8)6-14-10(13)16/h6,8H,4-5H2,1-3H3,(H3,13,14,16) 696.0;1044.0;796.0;1244.0;1408.0;1592.0;1001.0;1044.0 2 55.0536:[C]([C])[C][C];93.07:[C]1[C][C][C]([C])[C]1[C];107.0488:[C]1[C][C][C]C([C]1[C])=O;128.0672:C(=[C][N]C(=[N])[O])([C])[C]=O;136.0734:[C]1[C][C]C(=[C][N])C([C]1[C])=O;165.0546:[C]1[C][C]C(=[C][N]C(=[N])[O])C([C]1)=O;195.1487:[C]1[C][C]([C]=[C][N]C(=[N])[O])C([C])([C])[C]1[C];196.1521:[C]1[C][C]([C]=[C][N]C(=[N])[O])C([C])([C])[C]1[C] 222.136827816 CNP0264946 C12H18N2O2 55.0536:[C4H7]+;93.07:[C7H11-2H]+;107.0488:[C7H8O-H]+;128.0672:[C5H5N2O2+2H]+H+;136.0734:[C8H10NO]+;165.0546:[C8H9N2O2]+;195.1487:[C11H18N2O]+H+;196.1521:[C11H18N2O+H]+H+ UHFFFAOYSA IQBUONXEACXFBM 287.14230613652904 55.0536_137.0;93.07_125.6;107.0488_119.9;128.0672_154.1;136.0734_117.0;165.0546_148.4;195.1487_999.0;196.1521_199.8 8 18 514 514_CNP0264946 0.0021925804453725166 0.8762345145647866 InChI=1S/C12H18N2O2/c1-11(16)13-7-3-2-4-8-14-9-5-6-12(14)10-15/h5-6,9-10H,2-4,7-8H2,1H3,(H,13,16) 448.0;753.0;1326.0;2167.0;305.0;348.0 2 55.0536:[C][C][C][C];79.0221:[c]([c][c])[c][C]=O;94.0291:[c]1[c][c]nc1[C]=O;136.0734:[C]([C])[C]n1[c][c][c]c1[C]=O;195.1487:[C]([C][C][C]n1[c][c][c][c]1)[C]N=C([C])[O];196.1521:[C]([C][C][C]n([c])c([c])[C])[C]N=C([C])[O] 222.136827816 CNP0353351 C12H18N2O2 55.0536:[C4H8-H]+;79.0221:[C5H4O-H]+;94.0291:[C5H4NO]+;136.0734:[C8H10NO]+;195.1487:[C11H17N2O+H]+H+;196.1521:[C11H17N2O+2H]+H+ UHFFFAOYSA CLLYRLUARGJELS 277.1100204326545 55.0536_137.0;79.0221_151.3;94.0291_174.1;136.0734_117.0;195.1487_999.0;196.1521_199.8 6 18 514 514_CNP0353351 0.002171399942627528 0.643479796368762 InChI=1S/C12H18N2O2/c1-4-13-10-6-9(12(15)16-3)7-11(8-10)14-5-2/h6-8,13-14H,4-5H2,1-3H3 2067.0;2167.0;2167.0;1729.0;1772.0;1684.0;610.0 2 79.0221:c([c])([c])[C]O[C];107.0488:[C]([C])[N][c][c]c([c])[N];128.0672:[c]([c][c][N][C])C(=O)O[C];136.0734:[C]([C])[N]c([c]c([c])[C]=O)[c];165.0546:c1([c]c([c]c([c]1)[N])[N])C(=O)O[C];195.1487:[C]([C])[N][c][c]c([c][c][C]O[C])[N][C][C];196.1521:[C]([C])[N][c][c]c([c][c][C]O[C])[N][C][C] 222.136827816 CNP0348728 C12H18N2O2 79.0221:[C5H5O-2H]+;107.0488:[C6H9N2-2H]+;128.0672:[C6H7NO2+2H]+H+;136.0734:[C8H8NO+H]+H+;165.0546:[C8H8N2O2]+H+;195.1487:[C11H17N2O+H]+H+;196.1521:[C11H17N2O+2H]+H+ UHFFFAOYSA QQZUJWCQIDPGJO 203.50111363544545 79.0221_151.3;107.0488_119.9;128.0672_154.1;136.0734_117.0;165.0546_148.4;195.1487_999.0;196.1521_199.8 7 18 514 514_CNP0348728 0.001913722481205601 0.5806722689169573 InChI=1S/C12H18N2O2/c1-6-9-10-8(11(10,3)4)5-12(9,16)14(13-6)7(2)15/h8-10,16H,5H2,1-4H3 1144.0;1449.0;1201.0;1244.0;1016.0;1044.0 2 55.0536:[C]1[C][C]1[C];107.0488:[C]12[C][C]([C][C]1[C]2[C])[O];128.0672:C([C])(N1[C]([C][C]=N1)[O])=O;136.0734:[C]12[C]C([C][C]1C2([C])[C])([N])[O];165.0546:C([C])(N1C2([C][C][C][C]2[C]=N1)[O])=O;195.1487:C([C])([C][C]C([C])([C])[C][C])=N[N]C([C])=O 222.136827816 CNP0111495 C12H18N2O2 55.0536:[C4H5+H]+H+;107.0488:[C7H9O-2H]+;128.0672:[C5H5N2O2+2H]+H+;136.0734:[C8H12NO-2H]+;165.0546:[C8H9N2O2]+;195.1487:[C11H17N2O+H]+H+ UHFFFAOYSA PVPPTBXEVMTCRI 183.6381717789052 55.0536_137.0;107.0488_119.9;128.0672_154.1;136.0734_117.0;165.0546_148.4;195.1487_999.0 6 18 514 514_CNP0111495 0.0018225906912736432 0.5781568810272824 InChI=1S/C12H18N2O2/c1-14-6-9(8-15)5-10(7-14)11-3-2-4-12(16)13-11/h2-4,9-10,15H,5-8H2,1H3,(H,13,16) 1325.0;1013.0;1674.0;348.0;1922.0;2020.0;653.0 2 55.0536:[C]([C])([C])[C];79.0221:[c]([c][c][c][O])[c];94.0291:[c]1[c][c]c(n[c]1)[O];107.0488:[c]([c][c][c][O])[c][C][C];128.0672:[C]([C][C][c]n[c][O])[C][O];136.0734:[c]1[c][c]c(nc1[C]([C])[C])[O];195.1487:[c]([c][c])c([C]1[C][C]([C]N([C])[C]1)[C][O])[n] 222.136827816 CNP0319154 C12H18N2O2 55.0536:[C4H6]+H+;79.0221:[C5H4O-H]+;94.0291:[C5H4NO]+;107.0488:[C7H7O]+;128.0672:[C6H8NO2+H]+H+;136.0734:[C8H9NO]+H+;195.1487:[C11H17N2O+H]+H+ UHFFFAOYSA CUHBAHMWNDOHGZ 182.84267790378652 55.0536_137.0;79.0221_151.3;94.0291_174.1;107.0488_119.9;128.0672_154.1;136.0734_117.0;195.1487_999.0 7 18 514 514_CNP0319154 0.0018481944772859244 0.3222480031358218 InChI=1S/C12H18N2O2/c1-4-5-6-7-11(15)14-10(3)8-9(2)12(13)16/h4-8,10H,1-3H3,(H2,13,16)(H,14,15) 612.0;1161.0;753.0;1173.0;973.0;796.0;796.0 2 55.0536:[C]([C])=[C][C];79.0221:[C](=[C])[C]=[C][C][O];94.0291:[C](=[C])[C]=[C]C(=[N])[O];105.0453:C([C])(=[C][C]([C])[N])[C]=[N];107.0488:C([C])(=[C][C]([C])[N])[C]=[N];136.0734:[C](=[C])C(=N[C]([C])[C]=[C][C])[O];165.0546:[C](=[C])C(=N[C]([C])[C]=[C]C(=[N])[O])[O] 222.136827816 CNP0351567 C12H18N2O2 55.0536:[C4H6]+H+;79.0221:[C5H5O-2H]+;94.0291:[C5H5NO-H]+;105.0453:[C6H7N2-2H]+;107.0488:[C6H7N2]+;136.0734:[C8H11NO-H]+;165.0546:[C8H10N2O2-H]+ UHFFFAOYSA RLRAXUHUWIIGIW 101.91124550452436 55.0536_137.0;79.0221_151.3;94.0291_174.1;105.0453_134.2;107.0488_119.9;136.0734_117.0;165.0546_148.4 7 18 514 514_CNP0351567 0.0014854831909710082 0.2824344507104656 InChI=1S/C12H18N2O2/c13-8-4-5-9-14-12(15)16-10-11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-10,13H2,(H,14,15) 710.0;1784.0;360.0;460.0;360.0;653.0 2 55.0536:[C]([C][C])[C];79.0221:[c]([c])c([c])[C][O];91.0553:[c]1[c][c][c]c([c]1)[C];93.07:[c]1[c][c][c]c([c]1)[C];107.0488:[c]1[c][c][c]c([c]1)[C][O];128.0672:[C]([C][C])[C]N=C([O])O[C] 222.136827816 CNP0250690 C12H18N2O2 55.0536:[C4H8-H]+;79.0221:[C5H5O-2H]+;91.0553:[C7H7]+;93.07:[C7H7+H]+H+;107.0488:[C7H7O]+;128.0672:[C6H10NO2]+ UHFFFAOYSA IZGKHHFFYLRBPL 89.32017069213033 55.0536_137.0;79.0221_151.3;91.0553_271.2;93.07_125.6;107.0488_119.9;128.0672_154.1 6 18 514 514_CNP0250690 0.0014535320527654257 0.2165082008911548 InChI=1S/C12H18N2O2/c1-8-12(10-3-4-11(16)7-10)9(2)14(13-8)5-6-15/h3-4,10-11,15-16H,5-7H2,1-2H3 1144.0;2120.0;2021.0;1921.0;1201.0;796.0;1021.0 2 55.0536:[C]=[C][C][C];79.0221:[C](=[C][C][c])[C][O];91.0553:[C]=[C][C]([C])[c][c][C];93.07:[C]=[C][C]([C])[c][c][C];105.0453:c1([C])c(c([C])nn1)[C];107.0488:c1([C])[c]c([C])n([C])n1;136.0734:[C]1=[C][C]([C][C]1[O])[c]c([C])[n] 222.136827816 CNP0087107 C12H18N2O2 55.0536:[C4H5+H]+H+;79.0221:[C5H5O-2H]+;91.0553:[C7H8-H]+;93.07:[C7H8]+H+;105.0453:[C6H7N2-2H]+;107.0488:[C6H8N2-H]+;136.0734:[C8H10NO]+ UHFFFAOYSA BCEYMEXSKBYBRK 68.47092984300515 55.0536_137.0;79.0221_151.3;91.0553_271.2;93.07_125.6;105.0453_134.2;107.0488_119.9;136.0734_117.0 7 18 514 514_CNP0087107 0.0013734786070578912 0.1620812884995507 InChI=1S/C12H18N2O2/c1-9(14(3)4)10-6-5-7-11(8-10)16-12(15)13-2/h5-9H,1-4H3,(H,13,15) 1629.0;1684.0;1629.0;1529.0;1584.0;1784.0 2 55.0536:[C]([C])[c][c];79.0221:[c][c][c]c([c])[O];91.0553:[c]([c][c])c([c])[C][C];93.07:[c]([c][c])c([c])[C][C];94.0291:[c]([c])[c]O[C]=N[C];136.0734:[C]([C])(c([c])[c][c][O])N([C])[C] 222.136827816 CNP0055201 C12H18N2O2 55.0536:[C4H5+H]+H+;79.0221:[C5H4O-H]+;91.0553:[C7H8-H]+;93.07:[C7H8]+H+;94.0291:[C5H4NO]+;136.0734:[C8H12NO-2H]+ UHFFFAOYSA KQOUPMYYRQWZLI 51.25836567870168 55.0536_137.0;79.0221_151.3;91.0553_271.2;93.07_125.6;94.0291_174.1;136.0734_117.0 6 18 514 514_CNP0055201 0.0013222982072994634 0.1489464727062119 InChI=1S/C12H18N2O2/c15-9-13-11-5-1-2-6-12(14-10-16)8-4-3-7-11/h1-4,9-12H,5-8H2,(H,13,15)(H,14,16) 696.0;1201.0;1001.0;796.0 2 55.0536:[C](=[C][C])[C];91.0553:[C](=[C])[C][C][C][C]=[C];93.07:[C](=[C])[C][C][C][C]=[C];136.0734:[C](=[C])[C][C]([C][C]=[C])N=[C][O] 222.136827816 CNP0044873 C12H18N2O2 55.0536:[C4H6]+H+;91.0553:[C7H9-2H]+;93.07:[C7H9]+;136.0734:[C8H11NO-H]+ UHFFFAOYSA XNUAVXLCZDZHSD 47.10446736452823 55.0536_137.0;91.0553_271.2;93.07_125.6;136.0734_117.0 4 18 514 514_CNP0044873 0.0012717805304108393 0.1217793814625087 InChI=1S/C10H23O3P/c1-4-7-8-9-10-14(11,12-5-2)13-6-3/h4-10H2,1-3H3 712.0;699.0;783.0 2 55.0536:[C]([C])[C][C];94.0291:[C]([C])OP=O;136.0734:[C]([C])O[P]([C][C][C])=O 222.138481226 CNP0173940 C10H23O3P 55.0536:[C4H8-H]+;94.0291:[C2H5O2P+H]+H+;136.0734:[C5H11O2P+H]+H+ UHFFFAOYSA VVUJWLDQIIFQHI 38.512848243729735 55.0536_137.0;94.0291_174.1;136.0734_117.0 3 18 514 514_CNP0173940 0.0012344881187497118 1.0 InChI=1S/C15H18N2O2/c18-14-11-16(10-8-12-5-2-1-3-6-12)15(19)13-7-4-9-17(13)14/h1-3,5-6,13H,4,7-11H2 958.0;1453.0;1353.0;1553.0;348.0;348.0;448.0;448.0;405.0;305.0;1201.0;710.0;610.0;710.0;653.0;958.0;958.0;1496.0;1977.0;958.0;958.0;1453.0;1353.0;753.0;653.0;305.0;305.0;348.0;348.0;448.0;1496.0;1496.0;348.0;1306.0;1406.0;1553.0;1396.0;710.0;653.0;753.0;653.0;753.0;843.0 2 42.0337:[C]([C])[N];80.0484:[C]1[C][C][N][C]1[C];82.066:[C]1[C][C][N][C]1[C];84.0806:[C]1[C][C][N][C]1[C];91.0542:[c]1[c][c][c]c([c]1)[C];92.0572:[c]1[c][c][c]c([c]1)[C];93.0586:[c]1[c][c][c]c([c]1)[C];93.0682:[c]1[c][c][c]c([c]1)[C];104.0588:[c]1[c][c][c]c([c]1)[C][C];105.0701:[c]1[c][c][c]c([c]1)[C][C];115.0552:[C]([C])N([C][C]=O)[C]=O;118.0636:[c]1[c][c][c]c([c]1)[C][C][N];120.0808:[c]1[c][c][c]c([c]1)[C][C][N];121.0841:[c]1[c][c][c]c([c]1)[C][C][N];125.0361:[C]1[C][C]N([C]1[C]=O)[C]=O;125.0715:[C]1[C][C][N][C]1C([N][C])=O;126.0396:[C]1([C])C([N][C]C([N]1)=O)=O;130.0639:[c]1[c][c][c]c([c]1)[C][C][N][C];133.0638:[c]([c])c([c][c])[C][C][N][C]=O;139.0864:[C]1[C][C][N][C]1C([N][C][C])=O;140.0945:[C]1[C][C][N][C]1C([N][C][C])=O;144.0804:[c]1[c][c][c]c([c]1)[C][C][N][C][C];145.0828:[c]1[c][c][c]c([c]1)[C][C][N][C][C];146.0587:[c]1[c][c][c]c([c]1)[C][C][N][C]=O;148.0751:[c]1[c][c][c]c([c]1)[C][C][N][C]=O;153.065:[C]1[C][C]N2[C]1C([N][C]C2=O)=O;154.0693:[C]1[C][C]N2[C]1C([N][C]C2=O)=O;167.0806:[C]1[C][C]N2[C]1C(N([C])[C]C2=O)=O;168.0886:[C]1[C][C]N2[C]1C(N([C])[C]C2=O)=O;169.092:[C]1[C][C]N2[C]1C(N([C])[C]C2=O)=O;172.0759:[c]1[c][c][c]c([c]1)[C][C]N([C][C])[C]=O;175.0867:[c]1[c][c][c]c([c]1)[C][C]N([C][C])[C]=O;181.0975:[C]1[C][C]N2[C]1C(N([C][C])[C]C2=O)=O;189.1025:[c]1[c][c][c]c([c]1)[C][C][N]C([C][N][C])=O;190.1045:[c]1[c][c][c]c([c]1)[C][C][N]C([C][N][C])=O;203.1543:[c]1[c][c][c]c([c]1)[C][C][N][C][C]2[C][C][C][N]2;214.1223:[c]1[c][c][c]c([c]1)[C][C]N2[C][C][N][C]([C])C2=O;215.1253:[c]1[c][c][c]c([c]1)[C][C][N]C([C]2[C][C][C][N]2)=O;217.0971:[c]1[c][c][c]c([c]1)[C][C]N2[C]C([N][C]C2=O)=O;218.101:[c]1[c][c][c]c([c]1)[C][C]N2[C]C([N][C]C2=O)=O;231.1494:[c]1[c][c][c]c([c]1)[C][C]N([C])C([C]2[C][C][C][N]2)=O;232.1514:[c]1[c][c][c]c([c]1)[C][C]N([C])C([C]2[C][C][C][N]2)=O;241.1319:[c]1[c][c][c]c([c]1)[C][C]N2[C][C]N3[C][C][C][C]3C2=O 258.136827816 CNP0369579 C15H18N2O2 42.0337:[C2H4N]+;80.0484:[C5H7N-H]+;82.066:[C5H7N]+H+;84.0806:[C5H7N+2H]+H+;91.0542:[C7H7]+;92.0572:[C7H7]+H+;93.0586:[C7H7+H]+H+;93.0682:[C7H7+H]+H+;104.0588:[C8H9-H]+;105.0701:[C8H9]+;115.0552:[C5H6NO2+2H]+H+;118.0636:[C8H9N-H]+;120.0808:[C8H9N]+H+;121.0841:[C8H9N+H]+H+;125.0361:[C6H7NO2]+;125.0715:[C6H9N2O]+;126.0396:[C5H5N2O2]+H+;130.0639:[C9H9N-H]+;133.0638:[C8H8NO-H]+;139.0864:[C7H11N2O]+;140.0945:[C7H11N2O]+H+;144.0804:[C10H11N-H]+;145.0828:[C10H11N]+;146.0587:[C9H9NO-H]+;148.0751:[C9H9NO]+H+;153.065:[C7H9N2O2]+;154.0693:[C7H9N2O2]+H+;167.0806:[C8H11N2O2]+;168.0886:[C8H11N2O2]+H+;169.092:[C8H11N2O2+H]+H+;172.0759:[C11H11NO-H]+;175.0867:[C11H11NO+H]+H+;181.0975:[C9H13N2O2]+;189.1025:[C11H12N2O]+H+;190.1045:[C11H12N2O+H]+H+;203.1543:[C13H16N2+2H]+H+;214.1223:[C13H14N2O]+;215.1253:[C13H16N2O-H]+;217.0971:[C12H12N2O2]+H+;218.101:[C12H12N2O2+H]+H+;231.1494:[C14H18N2O]+H+;232.1514:[C14H18N2O+H]+H+;241.1319:[C15H18N2O-H]+ UHFFFAOYSA MVNBAVQHXXMXAO 605.297185414207 42.0337_20.3;80.0484_6.9;82.066_11.0;84.0806_115.1;91.0542_863.5;92.0572_55.9;93.0586_7.1;93.0682_11.0;104.0588_14.7;105.0701_10.3;115.0552_7.8;118.0636_8.6;120.0808_355.6;121.0841_35.6;125.0361_7.6;125.0715_28.8;126.0396_10.5;130.0639_22.0;133.0638_8.8;139.0864_22.0;140.0945_33.9;144.0804_52.5;145.0828_8.5;146.0587_7.8;148.0751_13.9;153.065_84.7;154.0693_8.8;167.0806_16.9;168.0886_79.6;169.092_15.1;172.0759_38.9;175.0867_13.7;181.0975_11.7;189.1025_287.8;190.1045_22.0;203.1543_94.8;214.1223_38.9;215.1253_6.8;217.0971_138.8;218.101_16.8;231.1494_999.0;232.1514_133.8;241.1319_7.8 43 60 547 547_CNP0369579 1.0 0.9972400653452056 InChI=1S/C15H18N2O2/c1-11-4-6-12(7-5-11)9-16-10-14(18)17-8-2-3-13(17)15(16)19/h4-7,13H,2-3,8-10H2,1H3 1001.0;1453.0;1353.0;1553.0;348.0;348.0;448.0;448.0;405.0;305.0;1101.0;710.0;610.0;710.0;653.0;958.0;958.0;1496.0;1001.0;1001.0;1001.0;1453.0;1353.0;753.0;653.0;305.0;305.0;348.0;348.0;448.0;1496.0;1349.0;1324.0;1306.0;1306.0;1553.0;1101.0;710.0;653.0;753.0;653.0;753.0;843.0 2 42.0337:[N]([C])[C];80.0484:[C]1[C][C][N][C]1[C];82.066:[C]1[C][C][N][C]1[C];84.0806:[C]1[C][C][N][C]1[C];91.0542:[c]1[c]c([C])[c][c][c]1;92.0572:[c]1[c]c([C])[c][c][c]1;93.0586:[c]1[c]c([C])[c][c][c]1;93.0682:[c]1[c]c([C])[c][c][c]1;104.0588:[c]1[c]c([C])[c][c]c1[C];105.0701:[c]1[c]c([C])[c][c]c1[C];117.0594:[c]1[c][c][c][c]c1[C][N][C];118.0636:[c]1[c]c([C])[c][c]c1[C][N];120.0808:[c]1[c]c([C])[c][c]c1[C][N];121.0841:[c]1[c]c([C])[c][c]c1[C][N];125.0361:[C]1[C][C]N([C]1[C]=O)[C]=O;125.0715:[C]1[C][C][N][C]1C([N][C])=O;126.0396:[C]1([C])C([N][C]C([N]1)=O)=O;130.0639:[c]1[c]c([C])[c][c]c1[C][N][C];133.0638:[c]1[c][c][c][c]c1[C][N][C]=O;139.0864:[C]1[C][C][N][C]1C(N([C])[C])=O;140.0945:[C]1[C][C][N][C]1C(N([C])[C])=O;144.0804:[c]1[c]c([C])[c][c]c1[C][N][C][C];145.0828:[c]1[c]c([C])[c][c]c1[C][N][C][C];146.0587:[c]1[c]c([C])[c][c]c1[C][N][C]=O;148.0751:[c]1[c]c([C])[c][c]c1[C][N][C]=O;153.065:[C]1[C][C]N2[C]1C([N][C]C2=O)=O;154.0693:[C]1[C][C]N2[C]1C([N][C]C2=O)=O;167.0806:[C]1[C][C]N2[C]1C(N([C])[C]C2=O)=O;168.0886:[C]1[C][C]N2[C]1C(N([C])[C]C2=O)=O;169.092:[C]1[C][C]N2[C]1C(N([C])[C]C2=O)=O;172.0759:[c]1[c]c([C])[c][c]c1[C]N([C][C])[C]=O;175.0867:[c]1[c]c([C])[c][c]c1[C]N([C])C([C])=O;181.0975:[C]1[C][C]N2[C]1C(N([C][c])[C]C2=O)=O;189.1025:[c]1[c]c([C])[c][c]c1[C][N][C]C([N][C])=O;190.1045:[c]1[c]c([C])[c][c]c1[C][N][C]C([N][C])=O;203.1543:[C]1[C][C][N][C]1[C][N][C]c2[c][c]c([C])[c][c]2;214.1223:[C]1[C][C][N][C]1C(N([C]c2[c][c][c][c][c]2)[C])=O;215.1253:[C]1[C][C][N][C]1C([N][C]c2[c][c]c([C])[c][c]2)=O;217.0971:[c]1[c]c([C])[c][c]c1[C]N2[C]C([N][C]C2=O)=O;218.101:[c]1[c]c([C])[c][c]c1[C]N2[C]C([N][C]C2=O)=O;231.1494:[C]1[C][C][N][C]1C(N([C]c2[c][c]c([C])[c][c]2)[C])=O;232.1514:[C]1[C][C][N][C]1C(N([C]c2[c][c]c([C])[c][c]2)[C])=O;241.1319:[C]1[C][C]N2[C]1C(N([C]c3[c][c]c([C])[c][c]3)[C][C]2)=O 258.136827816 CNP0346886 C15H18N2O2 42.0337:[C2H4N]+;80.0484:[C5H7N-H]+;82.066:[C5H7N]+H+;84.0806:[C5H7N+2H]+H+;91.0542:[C7H7]+;92.0572:[C7H7]+H+;93.0586:[C7H7+H]+H+;93.0682:[C7H7+H]+H+;104.0588:[C8H9-H]+;105.0701:[C8H9]+;117.0594:[C8H8N-H]+;118.0636:[C8H9N-H]+;120.0808:[C8H9N]+H+;121.0841:[C8H9N+H]+H+;125.0361:[C6H7NO2]+;125.0715:[C6H9N2O]+;126.0396:[C5H5N2O2]+H+;130.0639:[C9H9N-H]+;133.0638:[C8H6NO]+H+;139.0864:[C7H11N2O]+;140.0945:[C7H11N2O]+H+;144.0804:[C10H11N-H]+;145.0828:[C10H11N]+;146.0587:[C9H9NO-H]+;148.0751:[C9H9NO]+H+;153.065:[C7H9N2O2]+;154.0693:[C7H9N2O2]+H+;167.0806:[C8H11N2O2]+;168.0886:[C8H11N2O2]+H+;169.092:[C8H11N2O2+H]+H+;172.0759:[C11H11NO-H]+;175.0867:[C11H12NO]+H+;181.0975:[C9H11N2O2+H]+H+;189.1025:[C11H13N2O]+;190.1045:[C11H13N2O]+H+;203.1543:[C13H16N2+2H]+H+;214.1223:[C13H15N2O-H]+;215.1253:[C13H16N2O-H]+;217.0971:[C12H12N2O2]+H+;218.101:[C12H12N2O2+H]+H+;231.1494:[C14H18N2O]+H+;232.1514:[C14H18N2O+H]+H+;241.1319:[C15H18N2O-H]+ UHFFFAOYSA ZYCYATCPZWWOSN 603.6266047357327 42.0337_20.3;80.0484_6.9;82.066_11.0;84.0806_115.1;91.0542_863.5;92.0572_55.9;93.0586_7.1;93.0682_11.0;104.0588_14.7;105.0701_10.3;117.0594_8.1;118.0636_8.6;120.0808_355.6;121.0841_35.6;125.0361_7.6;125.0715_28.8;126.0396_10.5;130.0639_22.0;133.0638_8.8;139.0864_22.0;140.0945_33.9;144.0804_52.5;145.0828_8.5;146.0587_7.8;148.0751_13.9;153.065_84.7;154.0693_8.8;167.0806_16.9;168.0886_79.6;169.092_15.1;172.0759_38.9;175.0867_13.7;181.0975_11.7;189.1025_287.8;190.1045_22.0;203.1543_94.8;214.1223_38.9;215.1253_6.8;217.0971_138.8;218.101_16.8;231.1494_999.0;232.1514_133.8;241.1319_7.8 43 60 547 547_CNP0346886 0.01431406038413651 0.9848277610537168 InChI=1S/C15H18N2O2/c18-14-13-8-4-5-9-17(13)15(19)12(16-14)10-11-6-2-1-3-7-11/h1-3,6-7,12-13H,4-5,8-10H2,(H,16,18) 1309.0;2185.0;1834.0;753.0;653.0;348.0;348.0;448.0;448.0;1406.0;1935.0;1306.0;753.0;653.0;653.0;1453.0;1061.0;961.0;1061.0;1001.0;710.0;1001.0;1056.0;710.0;610.0;1001.0;1001.0;796.0;696.0;753.0;653.0;348.0;348.0;448.0;1449.0;1449.0;348.0;1349.0;1449.0;753.0;653.0;653.0;753.0;653.0;753.0;1814.0;360.0 2 42.0337:[C]([C])[N];80.0484:[c]([c])[c][C][C][N];81.0328:[c]([c])[C][C][C]=O;82.066:[C]1[C][C][C][N][C]1;84.0806:[C]1[C][C][C][N][C]1;91.0542:[c]1[c][c][c]c([c]1)[C];92.0572:[c]1[c][c][c]c([c]1)[C];93.0586:[c]1[c][c][c]c([c]1)[C];93.0682:[c]1[c][c][c]c([c]1)[C];97.0393:[C]([C])[N][C]C(=[N])[O];97.0759:[C]([C][C][C][C][O])[C];98.0476:[C]([C])[N][C]C(=[N])[O];103.0544:[c]1[c][c][c]c([c]1)[C][C];104.0588:[c]1[c][c][c]c([c]1)[C][C];105.0701:[c]1[c][c][c]c([c]1)[C][C];115.0552:[c]1[c][c][c]c([c]1)[C][C][C];117.0594:[c]1[c][c][c]c([c]1)[C][C][N];118.0636:[c]1[c][c][c]c([c]1)[C][C][N];120.0808:[c]1[c][c][c]c([c]1)[C][C][N];125.0361:[C]1([C])C([N][C]C(=N1)[O])=O;125.0715:[C]1[C][C][C](C(=[N])[O])[N][C]1;126.0396:[C]1([C])C([N][C]C(=N1)[O])=O;130.0639:[c]1[c][c][c]c([c]1)[C][C]N=[C];131.0491:[c]1[c][c][c]c([c]1)[C][C][C]=O;133.0638:[c]1[c][c][c]c([c]1)[C][C][C]=O;139.0864:[C]1[C][C][C](C(=N[C])[O])[N][C]1;140.0945:[C]1[C][C][C](C(=N[C])[O])[N][C]1;146.0587:[c]1[c][c][c]c([c]1)[C][C]N=[C][O];148.0751:[c]1[c][c][c]c([c]1)[C][C]N=[C][O];153.065:[C]1[C][C][C](C(=[N])[O])N([C]1)[C]=O;154.0693:[C]1[C][C][C](C(=[N])[O])N([C]1)[C]=O;167.0806:[C]1[C][C][C]2C(=N[C]C(N2[C]1)=O)[O];168.0886:[C]1[C][C][C]2C(=N[C]C(N2[C]1)=O)[O];169.092:[C]1[C][C][C]2C(=N[C]C(N2[C]1)=O)[O];172.0759:[c]1[c][c][c]c([c]1)[C][C]C(N([C])[C])=O;175.0867:[c]1[c][c][c]c([c]1)[C][C]C(N([C])[C])=O;181.0975:[C]1[C][C][C]2C(=N[C]([C])C(N2[C]1)=O)[O];189.1025:[c]1[c][c][c]c([c]1)[C][C]N=C([C][N][C])[O];190.1045:[c]1[c][c][c]c([c]1)[C][C]N=C([C][N][C])[O];214.1223:[c]1[c][c][c]c([c]1)[C][C]C(N2[C][C][C][C][C]2)=O;215.1253:[c]1[c][c][c]c([c]1)[C][C]C(N2[C][C][C][C][C]2)=O;217.0971:[c]1[c][c][c]c([c]1)[C][C]2C([N][C]([C])C(=N2)[O])=O;218.101:[c]1[c][c][c]c([c]1)[C][C]2C([N][C]([C])C(=N2)[O])=O;231.1494:[c]1[c][c][c]c([c]1)[C][C]N=C([C]2[C][C][C][C][N]2)[O];232.1514:[c]1[c][c][c]c([c]1)[C][C]N=C([C]2[C][C][C][C][N]2)[O];233.1534:[c]1[c][c][c]c([c]1)[C][C]C(N([C][C])[C]([C])[C][O])=O;241.1319:[c]1[c][c][c]c([c]1)[C][C]2C(N3[C][C][C][C][C]3[C]=N2)=O 258.136827816 CNP0353002 C15H18N2O2 42.0337:[C2H3N]+H+;80.0484:[C5H5N]+H+;81.0328:[C5H4O]+H+;82.066:[C5H9N-H]+;84.0806:[C5H9N]+H+;91.0542:[C7H7]+;92.0572:[C7H7]+H+;93.0586:[C7H7+H]+H+;93.0682:[C7H7+H]+H+;97.0393:[C4H6N2O-H]+;97.0759:[C6H10O-H]+;98.0476:[C4H6N2O]+;103.0544:[C8H8-H]+;104.0588:[C8H8]+;105.0701:[C8H8]+H+;115.0552:[C9H8-H]+;117.0594:[C8H8N-H]+;118.0636:[C8H8N]+;120.0808:[C8H8N+H]+H+;125.0361:[C5H5N2O2]+;125.0715:[C6H10N2O-H]+;126.0396:[C5H5N2O2]+H+;130.0639:[C9H7N]+H+;131.0491:[C9H8O-H]+;133.0638:[C9H8O]+H+;139.0864:[C7H11N2O]+;140.0945:[C7H11N2O]+H+;146.0587:[C9H9NO-H]+;148.0751:[C9H9NO]+H+;153.065:[C7H10N2O2-H]+;154.0693:[C7H10N2O2]+;167.0806:[C8H11N2O2]+;168.0886:[C8H11N2O2]+H+;169.092:[C8H11N2O2+H]+H+;172.0759:[C11H11NO-H]+;175.0867:[C11H11NO+H]+H+;181.0975:[C9H13N2O2]+;189.1025:[C11H12N2O]+H+;190.1045:[C11H12N2O+H]+H+;214.1223:[C14H17NO-H]+;215.1253:[C14H17NO]+;217.0971:[C12H12N2O2]+H+;218.101:[C12H12N2O2+H]+H+;231.1494:[C14H18N2O]+H+;232.1514:[C14H18N2O+H]+H+;233.1534:[C14H16NO2+2H]+H+;241.1319:[C15H16N2O]+H+ UHFFFAOYSA KBROKGQCALWRSB 596.11347188359 42.0337_20.3;80.0484_6.9;81.0328_8.6;82.066_11.0;84.0806_115.1;91.0542_863.5;92.0572_55.9;93.0586_7.1;93.0682_11.0;97.0393_67.7;97.0759_23.7;98.0476_13.0;103.0544_167.6;104.0588_14.7;105.0701_10.3;115.0552_7.8;117.0594_8.1;118.0636_8.6;120.0808_355.6;125.0361_7.6;125.0715_28.8;126.0396_10.5;130.0639_22.0;131.0491_11.2;133.0638_8.8;139.0864_22.0;140.0945_33.9;146.0587_7.8;148.0751_13.9;153.065_84.7;154.0693_8.8;167.0806_16.9;168.0886_79.6;169.092_15.1;172.0759_38.9;175.0867_13.7;181.0975_11.7;189.1025_287.8;190.1045_22.0;214.1223_38.9;215.1253_6.8;217.0971_138.8;218.101_16.8;231.1494_999.0;232.1514_133.8;233.1534_13.0;241.1319_7.8 47 60 547 547_CNP0353002 0.01437890833658935 0.9510991266241884 InChI=1S/C15H18N2O2/c1-10(2)15(19)16-7-11-6-12(9-16)13-4-3-5-14(18)17(13)8-11/h3-5,11-12H,1,6-9H2,2H3 1001.0;1201.0;1406.0;1001.0;1101.0;1406.0;1306.0;1306.0;1306.0;1549.0;1449.0;1349.0;1322.0;1539.0;1406.0;1263.0;1363.0;1496.0;1396.0;796.0;696.0;958.0;1306.0;1406.0;1048.0;610.0;1306.0;1496.0;305.0;305.0;1760.0;1860.0;1101.0;1001.0;348.0;348.0;653.0;753.0;843.0 2 42.0337:[N]([C])[C];80.0484:[C]1[C][C][C][N][C]1;81.0328:[c]([c][c]c=O)[c];82.066:[C]1[C][C][C][N][C]1;84.0806:[C]1[C][C][C][N][C]1;91.0542:[c]([c][c])[c][C]([C])[C];92.0572:[c]([c][c])[c][C]([C])[C];93.0586:[c]([c][c])[c][C]([C])[C];93.0682:[c]([c][c])[c][C]([C])[C];117.0594:[c]([c][c])c1[C][C][C][C]n1;118.0636:[c]([c][c])c1[C][C][C][C]n1;120.0808:[c]([c][c])c1[C][C][C][C]n1;121.0841:[C]12[C][C]([C][N][C]1)[c]n[C]2;130.0639:[c]1[c][c][c]n2[C][C][C][C]c12;133.0638:[c]([c])c(nc([c])[C]([C])[C])=O;139.0864:C(=[C])([C])C([N][C][C][C][n])=O;140.0945:C(=[C])([C])C([N][C][C][C][n])=O;144.0804:[c]1[c][c][c]n2[C][C][C][C]([C])c12;145.0828:[c]1[c][c][c]n2[C][C][C][C]([C])c12;146.0587:[c]1[c][c]c(n2[C][C][C][C]c12)=O;148.0751:[c]1[c][c]c(n2[C][C][C][C]c12)=O;161.1066:[c]([c][c])c1[C]2[C][C]([C][N][C]2)[C]n1;167.0806:C(=[C])([C])C([N][C][C][C]nc=O)=O;168.0886:C(=[C])([C])C([N][C][C][C]nc=O)=O;174.1269:[c]1[c][c][c]n2[C][C]3[C][C]([C][N][C]3)c12;175.0867:[c]1[c][c]c(n2[C][C]([C][C]([C])c12)[C])=O;181.0975:C(=[C])([C])C([N][C][C]([C])[C]nc=O)=O;187.1341:C(=[C])([C])[C]N1[C][C]2[C][C]([C]1)c([c])n[C]2;189.1025:[c]1[c][c]c(n2[C][C]3[C][C]([C][N][C]3)c12)=O;190.1045:[c]1[c][c]c(n2[C][C]3[C][C]([C][N][C]3)c12)=O;203.1543:[c]([c])c1[C]2[C][C]([C]N([C]2)[C]C(=[C])[C])[C]n1;204.1591:[c]([c])c1[C]2[C][C]([C]N([C]2)[C]C(=[C])[C])[C]n1;214.1223:[c]([c][c])c1[C]2[C][C]([C]N([C]2)C([C]=[C])=O)[C]n1;215.1253:[c]([c][c])c1[C]2[C][C]([C]N([C]2)C([C]=[C])=O)[C]n1;217.0971:[c]1[c][c]c(n2[C][C]3[C][C]([C]N([C]3)[C]=O)c12)=O;218.101:[c]1[c][c]c(n2[C][C]3[C][C]([C]N([C]3)[C]=O)c12)=O;231.1494:[c]([c][c])c1[C]2[C][C]([C]N([C]2)C(C(=[C])[C])=O)[C]n1;232.1514:[c]([c][c])c1[C]2[C][C]([C]N([C]2)C(C(=[C])[C])=O)[C]n1;241.1319:[c]1[c][c][c]n2[C][C]3[C][C]([C]N([C]3)C(C(=[C])[C])=O)c12 258.136827816 CNP0369291 C15H18N2O2 42.0337:[C2H4N]+;80.0484:[C5H8N-2H]+;81.0328:[C5H3O+H]+H+;82.066:[C5H8N]+;84.0806:[C5H8N+H]+H+;91.0542:[C7H8-H]+;92.0572:[C7H8]+;93.0586:[C7H8]+H+;93.0682:[C7H8]+H+;117.0594:[C8H9N-2H]+;118.0636:[C8H9N-H]+;120.0808:[C8H9N]+H+;121.0841:[C7H10N2-H]+;130.0639:[C9H9N-H]+;133.0638:[C8H8NO-H]+;139.0864:[C7H10N2O]+H+;140.0945:[C7H10N2O+H]+H+;144.0804:[C10H11N-H]+;145.0828:[C10H11N]+;146.0587:[C9H9NO-H]+;148.0751:[C9H9NO]+H+;161.1066:[C10H13N2]+;167.0806:[C8H10N2O2]+H+;168.0886:[C8H10N2O2+H]+H+;174.1269:[C11H13N2]+H+;175.0867:[C11H13NO]+;181.0975:[C9H12N2O2]+H+;187.1341:[C12H16N2-H]+;189.1025:[C11H13N2O]+;190.1045:[C11H13N2O]+H+;203.1543:[C13H17N2+H]+H+;204.1591:[C13H17N2+2H]+H+;214.1223:[C13H15N2O-H]+;215.1253:[C13H15N2O]+;217.0971:[C12H13N2O2]+;218.101:[C12H13N2O2]+H+;231.1494:[C14H18N2O]+H+;232.1514:[C14H18N2O+H]+H+;241.1319:[C15H18N2O-H]+ UHFFFAOYSA IQIHVBWEZDWFGF 575.6976243955316 42.0337_20.3;80.0484_6.9;81.0328_8.6;82.066_11.0;84.0806_115.1;91.0542_863.5;92.0572_55.9;93.0586_7.1;93.0682_11.0;117.0594_8.1;118.0636_8.6;120.0808_355.6;121.0841_35.6;130.0639_22.0;133.0638_8.8;139.0864_22.0;140.0945_33.9;144.0804_52.5;145.0828_8.5;146.0587_7.8;148.0751_13.9;161.1066_30.5;167.0806_16.9;168.0886_79.6;174.1269_12.7;175.0867_13.7;181.0975_11.7;187.1341_8.6;189.1025_287.8;190.1045_22.0;203.1543_94.8;204.1591_13.5;214.1223_38.9;215.1253_6.8;217.0971_138.8;218.101_16.8;231.1494_999.0;232.1514_133.8;241.1319_7.8 39 60 547 547_CNP0369291 0.013912826311190748 0.9458626091627022 InChI=1S/C15H18N2O2/c1-10(2)7-14-15(19)17-12(9-16-14)8-11-3-5-13(18)6-4-11/h3-6,9-10,18H,7-8H2,1-2H3,(H,17,19) 1058.0;1408.0;1224.0;753.0;653.0;2342.0;808.0;908.0;1553.0;1553.0;896.0;918.0;1365.0;1377.0;1477.0;1934.0;970.0;1170.0;1377.0;1201.0;1101.0;710.0;1478.0;970.0;710.0;610.0;896.0;917.0;1378.0;710.0;610.0;1967.0;1001.0;1877.0;1101.0;2077.0;1877.0;1877.0;1101.0;1201.0;1977.0;2077.0;753.0;653.0;448.0;1572.0;653.0;753.0;1325.0;360.0 2 42.0337:[c]([c])[n];80.0484:[C]([C])[C][c]n[c];81.0328:[c]([c])c([c][c])[O];82.066:[C]([C])([C])[C][c][n];84.0806:[C]([C])([C])[C][c][n];91.0295:[c]([c])[C]c([c][n])[n];91.0542:[c]1[c]c([c][c][c]1)[C];92.0572:[c]1[c]c([c][c][c]1)[C];93.0586:[C]([C])([C])[C]c([c])[n];93.0682:[C]([C])([C])[C]c([c])[n];97.0393:[c]1[c]n[c]c(n1)=O;97.0759:[C]([C])([C])[C][c]c=O;98.0476:c([C])(c([n])=O)n[c];103.0544:[c]1[c]c([c][c][c]1)[C][c];104.0588:[c]1[c]c([c][c][c]1)[C][c];105.0701:[c][c]c([c][c])[C][c][c];115.0552:[c]1[c]c([c][c][c]1)[C][c][c];117.0594:[c]1[c]c([c][c][c]1)[C][c][c];118.0636:[c]1[c]c([c][c][c]1)[C][c][n];120.0808:[C]([C])([C])[C][c]n[c][c][C];121.0841:[C]([C])([C])[C][c]n[c][c][C];125.0715:[C]([C])([C])[C]c(c([n])=O)[n];126.0396:[c]1[c]c([c][c][c]1)[C][c][c][n];130.0639:[c]1[c]c([c][c][c]1)[C]c([c])[n];131.0491:[c]1[c]c([c][c]c1[O])[C][c][c];133.0638:[c]1[c]c([c][c]c1[O])[C][c][c];139.0864:[C]([C])[C]c1c(n[c][c]n1)=O;140.0945:[C]([C])([C])[C]c(c([n])=O)n[c];145.0828:[c]1[c]c([c][c][c]1)[C]c([c][n])[n];146.0587:[c]1[c]c([c][c]c1[O])[C]c([c])[n];148.0751:[c]1[c]c([c][c]c1[O])[C]c([c])[n];161.1066:[C]([C])([C])[C]c1[c]nc([C][c])[c]n1;172.0759:[c]1[c]c([c][c]c1[O])[C][c][c]n[c][C];174.1269:[c][c]c([c])[C][c][c]n[c][C][C]([C])[C];175.0867:[c]1[c]c([c][c]c1[O])[C]c([c]n[c])[n];176.1439:[c][c]c([c])[C][c][c]n[c][C][C]([C])[C];186.1284:[c][c]c([c][c])[C][c][c]n[c][C][C]([C])[C];187.1341:[c][c]c([c][c])[C][c][c]n[c][C][C]([C])[C];189.1025:[c]1[c]c([c][c]c1[O])[C]c([c]n[c][C])[n];190.1045:[c]1[c]c([c][c]c1[O])[C]c([c]n[c][C])[n];203.1543:[c][c]c([c][c])[C]c([c]n[c][C][C]([C])[C])[n];204.1591:[c][c]c([c][c])[C]c([c]n[c][C][C]([C])[C])[n];214.1223:[c]1[c]c([c][c]c1[O])[C][c][c]n[c][C][C]([C])[C];215.1253:[c]1[c]c([c][c]c1[O])[C][c][c]n[c][C][C]([C])[C];217.0971:[c]1[c]c([c][c]c1[O])[C]c2[c]nc([C])c(n2)=O;218.101:[c]([c][c][C]c1[c]nc([C][C][C])c(n1)=O)[c][O];231.1494:[c]1[c]c([c][c]c1[O])[C]c([c]n[c][C][C]([C])[C])[n];232.1514:[c]1[c]c([c][c]c1[O])[C]c([c]n[c][C][C]([C])[C])[n];233.1534:[c]1[c]c([c][c]c1[O])[C][c]nc([c][C][C]([C])[C])=O;241.1319:[c]1[c]c([c][c][c]1)[C]c2[c]nc([C][C]([C])[C])c(n2)=O 258.136827816 CNP0209042 C15H18N2O2 42.0337:[C2H2N+H]+H+;80.0484:[C5H7N-H]+;81.0328:[C5H5O]+;82.066:[C5H9N-H]+;84.0806:[C5H9N]+H+;91.0295:[C5H5N2-2H]+;91.0542:[C7H5+H]+H+;92.0572:[C7H5+2H]+H+;93.0586:[C6H9N-2H]+;93.0682:[C6H9N-2H]+;97.0393:[C4H2N2O+2H]+H+;97.0759:[C6H9O]+;98.0476:[C4H4N2O+H]+H+;103.0544:[C8H5+H]+H+;104.0588:[C8H5+2H]+H+;105.0701:[C8H7+H]+H+;115.0552:[C9H6]+H+;117.0594:[C9H6+2H]+H+;118.0636:[C8H6N+H]+H+;120.0808:[C8H12N-2H]+;121.0841:[C8H12N-H]+;125.0715:[C6H10N2O-H]+;126.0396:[C9H6N-2H]+;130.0639:[C9H7N]+H+;131.0491:[C9H8O-H]+;133.0638:[C9H8O]+H+;139.0864:[C7H8N2O+2H]+H+;140.0945:[C7H11N2O]+H+;145.0828:[C9H7N2+H]+H+;146.0587:[C9H9NO-H]+;148.0751:[C9H9NO]+H+;161.1066:[C10H13N2]+;172.0759:[C11H10NO]+;174.1269:[C12H15N]+H+;175.0867:[C10H9N2O+H]+H+;176.1439:[C12H15N+2H]+H+;186.1284:[C13H16N]+;187.1341:[C13H16N]+H+;189.1025:[C11H11N2O+H]+H+;190.1045:[C11H11N2O+2H]+H+;203.1543:[C13H17N2+H]+H+;204.1591:[C13H17N2+2H]+H+;214.1223:[C14H17NO-H]+;215.1253:[C14H17NO]+;217.0971:[C12H11N2O2+H]+H+;218.101:[C12H13N2O2]+H+;231.1494:[C14H18N2O]+H+;232.1514:[C14H18N2O+H]+H+;233.1534:[C14H17NO2+H]+H+;241.1319:[C15H16N2O]+H+ UHFFFAOYSA QHLKSESIIKJUHS 572.5279751147217 42.0337_20.3;80.0484_6.9;81.0328_8.6;82.066_11.0;84.0806_115.1;91.0295_6.8;91.0542_863.5;92.0572_55.9;93.0586_7.1;93.0682_11.0;97.0393_67.7;97.0759_23.7;98.0476_13.0;103.0544_167.6;104.0588_14.7;105.0701_10.3;115.0552_7.8;117.0594_8.1;118.0636_8.6;120.0808_355.6;121.0841_35.6;125.0715_28.8;126.0396_10.5;130.0639_22.0;131.0491_11.2;133.0638_8.8;139.0864_22.0;140.0945_33.9;145.0828_8.5;146.0587_7.8;148.0751_13.9;161.1066_30.5;172.0759_38.9;174.1269_12.7;175.0867_13.7;176.1439_9.3;186.1284_42.3;187.1341_8.6;189.1025_287.8;190.1045_22.0;203.1543_94.8;204.1591_13.5;214.1223_38.9;215.1253_6.8;217.0971_138.8;218.101_16.8;231.1494_999.0;232.1514_133.8;233.1534_13.0;241.1319_7.8 50 60 547 547_CNP0209042 0.016345575521476693 0.9401160540663216 InChI=1S/C15H18N2O2/c1-2-19-15(18)14-8-13(9-16)11-17(14)10-12-6-4-3-5-7-12/h3-7,13-14H,2,8,10-11H2,1H3 1001.0;958.0;1058.0;2077.0;305.0;305.0;405.0;405.0;853.0;1158.0;710.0;958.0;1101.0;753.0;653.0;753.0;970.0;865.0;1201.0;1772.0;908.0;1500.0;1201.0;1101.0;1013.0;1113.0;653.0;753.0;1672.0;305.0;305.0;405.0;1256.0;753.0;1056.0;348.0;448.0;808.0;1784.0;360.0;460.0;696.0;1213.0;1596.0;2167.0;348.0;843.0 2 42.0337:[N]([C])[C];80.0484:[C]([C][C])(C#N)[C];82.066:[C]([C][C])(C#N)[C];91.0295:[c][C][N][C][C]C#N;91.0542:[c]1[c][c][c]c([c]1)[C];92.0572:[c]1[c][c][c]c([c]1)[C];93.0586:[c]1[c][c][c]c([c]1)[C];93.0682:[c]1[c][c][c]c([c]1)[C];97.0759:[C]1([C][C][N][C]1)C#N;103.0544:[C]([C])OC([C][N])=O;104.0588:[c]1[c][c][c]c([c]1)[C][N];115.0552:[C]([C])OC([C]([C])[N])=O;117.0594:[c]1[c][c][c]c([c]1)[C][N][C];118.0636:[c]1[c][c][c]c([c]1)[C][N][C];120.0808:[c]1[c][c][c]c([c]1)[C][N][C];121.0841:[c]1[c][c][c]c([c]1)[C][N][C];125.0361:[C]([C][C]C(=O)[O])(C#N)[C];125.0715:[C]1([C][C]([C]=O)[N][C]1)C#N;130.0639:[c]1[c][c][c]c([c]1)[C][N][C][C];131.0491:[c]([c])[C]N1[C][C]([C][C]1)C#N;139.0864:[C]1([C][C]([C]=O)N([C])[C]1)C#N;140.0945:[C]([C])OC([C][C][C]([C])[C])=O;144.0804:[c]1[c][c][c]c([c]1)[C][N][C][C][C];145.0828:[c]1[c][c][c]c([c]1)[C][N][C][C][C];146.0587:[c]1[c][c][c]c([c]1)[C][N][C][C]=O;148.0751:[c]1[c][c][c]c([c]1)[C][N][C][C]=O;153.065:[C]1([C][C](C(=O)O[C])[N][C]1)C#N;154.0693:[C]1([C][C](C(=O)O[C])[N][C]1)C#N;161.1066:[c]([c])c([c])[C]N1[C][C]([C][C]1)C#N;167.0806:[C]([C])OC([C]1[C][C](C#N)[C][N]1)=O;168.0886:[C]([C])OC([C]1[C][C](C#N)[C][N]1)=O;169.092:[C]([C])OC([C]1[C][C](C#N)[C][N]1)=O;172.0759:[c]1[c][c][c]c([c]1)[C]N([C])[C]([C])[C]=O;174.1269:[c]1[c][c][c]c([c]1)[C][N][C][C]([C])C#N;175.0867:[c]1[c][c][c]c([c]1)[C]N([C])[C]([C])[C]=O;181.0975:[C]([C])OC([C]1[C][C](C#N)[C]N1[C])=O;187.1341:[c]1[c][c][c]c([c]1)[C]N2[C][C]([C][C]2)C#N;189.1025:[c]1[c][c][c]c([c]1)[C]N2[C][C][C][C]2[C]=O;190.1045:[c]([c])c([c])[C]N1[C][C]([C][C]1[C]=O)C#N;214.1223:[c]1[c][c][c]c([c]1)[C]N2[C][C]([C][C]2[C]=O)C#N;215.1253:[c]1[c][c][c]c([c]1)[C]N2[C][C]([C][C]2[C]=O)C#N;217.0971:[c]1[c][c][c]c([c]1)[C]N2[C][C][C][C]2C(=O)O[C];218.101:[c]1[c][c][c]c([c]1)[C][N][C]([C][C]C#N)C(=O)[O];231.1494:[C]([C])O[C][C]([C][C]C#N)[N][C]c1[c][c][c][c][c]1;232.1514:[C]([C])O[C][C]1[C][C](C#N)[C]N1[C]c([c][c])[c][c];233.1534:[C]([C])OC([C]1[C][C][C]N1[C]c2[c][c][c][c][c]2)=O;241.1319:[C]([C])O[C][C]1[C][C](C#N)[C]N1[C]c2[c][c][c][c][c]2 258.136827816 CNP0017766 C15H18N2O2 42.0337:[C2H4N]+;80.0484:[C5H6N]+;82.066:[C5H6N+H]+H+;91.0295:[C5H5N2-2H]+;91.0542:[C7H7]+;92.0572:[C7H7]+H+;93.0586:[C7H7+H]+H+;93.0682:[C7H7+H]+H+;97.0759:[C5H6N2+2H]+H+;103.0544:[C4H6NO2+2H]+H+;104.0588:[C7H7N-H]+;115.0552:[C5H8NO2]+H+;117.0594:[C8H8N-H]+;118.0636:[C8H9N-H]+;120.0808:[C8H9N]+H+;121.0841:[C8H9N+H]+H+;125.0361:[C6H6NO2]+H+;125.0715:[C6H6N2O+2H]+H+;130.0639:[C9H10N-2H]+;131.0491:[C8H9N2-2H]+;139.0864:[C7H8N2O+2H]+H+;140.0945:[C8H11O2]+H+;144.0804:[C10H12N-2H]+;145.0828:[C10H12N-H]+;146.0587:[C9H8NO]+;148.0751:[C9H8NO+H]+H+;153.065:[C7H8N2O2]+H+;154.0693:[C7H8N2O2+H]+H+;161.1066:[C10H11N2+H]+H+;167.0806:[C8H11N2O2]+;168.0886:[C8H11N2O2]+H+;169.092:[C8H11N2O2+H]+H+;172.0759:[C11H12NO-2H]+;174.1269:[C11H12N2+H]+H+;175.0867:[C11H12NO]+H+;181.0975:[C9H13N2O2]+;187.1341:[C12H13N2+H]+H+;189.1025:[C12H13NO+H]+H+;190.1045:[C11H11N2O+2H]+H+;214.1223:[C13H13N2O]+H+;215.1253:[C13H13N2O+H]+H+;217.0971:[C13H15NO2]+;218.101:[C12H11N2O2+2H]+H+;231.1494:[C14H16N2O+2H]+H+;232.1514:[C14H17N2O+2H]+H+;233.1534:[C14H18NO2]+H+;241.1319:[C15H18N2O-H]+ UHFFFAOYSA VMSPVTKAAVJXEY 569.0496014890549 42.0337_20.3;80.0484_6.9;82.066_11.0;91.0295_6.8;91.0542_863.5;92.0572_55.9;93.0586_7.1;93.0682_11.0;97.0759_23.7;103.0544_167.6;104.0588_14.7;115.0552_7.8;117.0594_8.1;118.0636_8.6;120.0808_355.6;121.0841_35.6;125.0361_7.6;125.0715_28.8;130.0639_22.0;131.0491_11.2;139.0864_22.0;140.0945_33.9;144.0804_52.5;145.0828_8.5;146.0587_7.8;148.0751_13.9;153.065_84.7;154.0693_8.8;161.1066_30.5;167.0806_16.9;168.0886_79.6;169.092_15.1;172.0759_38.9;174.1269_12.7;175.0867_13.7;181.0975_11.7;187.1341_8.6;189.1025_287.8;190.1045_22.0;214.1223_38.9;215.1253_6.8;217.0971_138.8;218.101_16.8;231.1494_999.0;232.1514_133.8;233.1534_13.0;241.1319_7.8 47 60 547 547_CNP0017766 0.013863785431348719 0.9166645492182864 InChI=1S/C15H18N2O2/c1-10(2)9-16-13-8-6-5-7-12(13)14(18)17(11(3)4)15(16)19/h5-8,11H,1,9H2,2-4H3 958.0;1453.0;2034.0;1353.0;1553.0;1553.0;1058.0;1158.0;1158.0;1115.0;1015.0;1001.0;753.0;2077.0;1977.0;1877.0;1977.0;1158.0;1058.0;1001.0;958.0;958.0;958.0;753.0;653.0;958.0;1058.0;1629.0;1729.0;1001.0;1001.0;1101.0;710.0;710.0;753.0;958.0;958.0;1058.0;958.0;348.0;348.0;610.0;710.0;843.0 2 42.0337:[C]([C])[n];80.0484:C(=[C])([C])[C]n[c];81.0328:[c]([c])[c][c]c=O;82.066:C(=[C])([C])[C]n[c];84.0806:C(=[C])([C])[C]n[c];91.0542:[c]1[c][c]c([c][c]1)[c];92.0572:[c]1[c][c][c]c([c]1)[n];93.0586:[c]1[c][c][c]c([c]1)[n];93.0682:[c]1[c][c][c]c([c]1)[n];97.0393:[C]([C])([C])nc([n])=O;98.0476:[C]([C])([C])nc([n])=O;104.0588:[c]1[c][c][c]c([c]1)n[C];115.0552:[C]([C])([C])n(c=O)c=O;117.0594:[c]([c])c([c])n[C]C(=[C])[C];118.0636:[c]([c])c([c])n[C]C(=[C])[C];120.0808:[c]([c])c([c])n[C]C(=[C])[C];121.0841:[c]([c])c([c])n[C]C(=[C])[C];125.0361:[C]([C])([C])n(c=O)c([n])=O;126.0396:[C]([C])([C])n(c=O)c([n])=O;130.0639:[c]1[c][c][c]c([c]1)n[C][C]=[C];133.0638:[c]1[c][c]c(c([c]1)n[C])c=O;139.0864:[C](=[C])[C]nc(n[C]([C])[C])=O;140.0945:[C](=[C])[C]nc(n[C]([C])[C])=O;144.0804:[c]1[c][c][c]c([c]1)n[C]C(=[C])[C];145.0828:[c]1[c][c][c]c([c]1)n[C]C(=[C])[C];146.0587:[c]1[c][c]c([c][c]1)c(n[C][C])=O;148.0751:[c]1[c][c]c([c][c]1)c(n[C][C])=O;153.065:[C]([C])([C])n1c([c][c]nc1=O)=O;154.0693:[C]([C])([C])n1c([c][c]nc1=O)=O;167.0806:[C](=[C])[C]nc(n([C]([C])[C])c=O)=O;168.0886:[C](=[C])[C]nc(n([C]([C])[C])c=O)=O;169.092:[C](=[C])[C]nc(n([C]([C])[C])c=O)=O;172.0759:[c]1[c][c]c(c([c]1)n[C]C(=[C])[C])c=O;175.0867:[c]1[c][c]c(c([c]1)n[C]C(=[C])[C])c=O;181.0975:C(=[C])([C])[C]nc(n([C]([C])[C])c=O)=O;189.1025:[c]1[c][c]c(c([c]1)n[C])c(n[C]([C])[C])=O;190.1045:[c]1[c][c]c(c([c]1)n[C])c(n[C]([C])[C])=O;214.1223:[c]1[c][c]c(c([c]1)n[C][C]=[C])c(n[C]([C])[C])=O;215.1253:[c]1[c][c]c(c([c]1)n[C][C]=[C])c(n[C]([C])[C])=O;217.0971:[c]1[c][c]c2c([c]1)n([C])c(n([C]([C])[C])c2=O)=O;218.101:[c]1[c][c]c2c([c]1)n([C])c(n([C]([C])[C])c2=O)=O;231.1494:[c]1[c][c]c(c([c]1)n[C]C(=[C])[C])c(n[C]([C])[C])=O;232.1514:[c]1[c][c]c(c([c]1)n[C]C(=[C])[C])c(n[C]([C])[C])=O;241.1319:[c]1[c][c]c2c([c]1)n([C]C(=[C])[C])c(n([C]([C])[C])[c]2)=O 258.136827816 CNP0123952 C15H18N2O2 42.0337:[C2H4N]+;80.0484:[C5H7N-H]+;81.0328:[C5H2O+2H]+H+;82.066:[C5H7N]+H+;84.0806:[C5H7N+2H]+H+;91.0542:[C7H4+2H]+H+;92.0572:[C6H4N+H]+H+;93.0586:[C6H4N+2H]+H+;93.0682:[C6H4N+2H]+H+;97.0393:[C4H7N2O-2H]+;98.0476:[C4H7N2O-H]+;104.0588:[C7H6N]+;115.0552:[C5H7NO2+H]+H+;117.0594:[C8H9N-2H]+;118.0636:[C8H9N-H]+;120.0808:[C8H9N]+H+;121.0841:[C8H9N+H]+H+;125.0361:[C5H7N2O2-2H]+;126.0396:[C5H7N2O2-H]+;130.0639:[C9H8N]+;133.0638:[C8H6NO]+H+;139.0864:[C7H11N2O]+;140.0945:[C7H11N2O]+H+;144.0804:[C10H11N-H]+;145.0828:[C10H11N]+;146.0587:[C9H8NO]+;148.0751:[C9H8NO+H]+H+;153.065:[C7H7N2O2+H]+H+;154.0693:[C7H7N2O2+2H]+H+;167.0806:[C8H11N2O2]+;168.0886:[C8H11N2O2]+H+;169.092:[C8H11N2O2+H]+H+;172.0759:[C11H11NO-H]+;175.0867:[C11H11NO+H]+H+;181.0975:[C9H14N2O2-H]+;189.1025:[C11H13N2O]+;190.1045:[C11H13N2O]+H+;214.1223:[C13H15N2O-H]+;215.1253:[C13H15N2O]+;217.0971:[C12H13N2O2]+;218.101:[C12H13N2O2]+H+;231.1494:[C14H18N2O]+H+;232.1514:[C14H18N2O+H]+H+;241.1319:[C15H18N2O-H]+ UHFFFAOYSA UBMVJNAMSQAKEI 554.8544716108115 42.0337_20.3;80.0484_6.9;81.0328_8.6;82.066_11.0;84.0806_115.1;91.0542_863.5;92.0572_55.9;93.0586_7.1;93.0682_11.0;97.0393_67.7;98.0476_13.0;104.0588_14.7;115.0552_7.8;117.0594_8.1;118.0636_8.6;120.0808_355.6;121.0841_35.6;125.0361_7.6;126.0396_10.5;130.0639_22.0;133.0638_8.8;139.0864_22.0;140.0945_33.9;144.0804_52.5;145.0828_8.5;146.0587_7.8;148.0751_13.9;153.065_84.7;154.0693_8.8;167.0806_16.9;168.0886_79.6;169.092_15.1;172.0759_38.9;175.0867_13.7;181.0975_11.7;189.1025_287.8;190.1045_22.0;214.1223_38.9;215.1253_6.8;217.0971_138.8;218.101_16.8;231.1494_999.0;232.1514_133.8;241.1319_7.8 44 60 547 547_CNP0123952 0.013349951871344462 0.8894430800121902 InChI=1S/C15H18N2O2/c1-10(2)8-16-14(18)13-9-17(3)15(19)12-7-5-4-6-11(12)13/h4-7,9-10H,8H2,1-3H3,(H,16,18) 917.0;908.0;2077.0;708.0;808.0;1508.0;1520.0;1420.0;1420.0;958.0;958.0;1101.0;1201.0;1396.0;1396.0;1596.0;1001.0;1001.0;1001.0;1058.0;653.0;958.0;958.0;1191.0;1291.0;853.0;1060.0;1001.0;1001.0;1101.0;1356.0;1058.0;796.0;1213.0;960.0;1201.0;1058.0;958.0;448.0;1324.0;653.0;753.0;360.0 2 42.0337:n([C])[c];80.0484:[C]([C])([C])[C]N=[C];81.0328:[c]([c])c([c])c=O;82.066:[C]([C])([C])[C]N=[C];84.0806:[C]([C])([C])[C]N=[C];91.0542:[c]1[c][c]c([c][c]1)[c];92.0572:[C]([C])([C])[C]N=[C][c];93.0586:[C]([C])([C])[C]N=[C][c];93.0682:[C]([C])([C])[C]N=[C][c];97.0393:[c]([c]n[C])C(=[N])[O];98.0476:[c]([c]n[C])C(=[N])[O];103.0544:[c]1[c][c]c([c][c]1)[c][c];104.0588:[c]1[c][c]c([c][c]1)[c][c];117.0594:[c]1[c][c][c]c([c]1)[c]n[C];118.0636:[c]1[c][c][c]c([c]1)[c]n[C];120.0808:[c]1[c][c][c]c([c]1)[c]n[C];125.0361:[c]([c]n([C])c=O)C(=[N])[O];126.0396:[c]([c]n([C])c=O)C(=[N])[O];130.0639:[c]1[c][c]c([c][c]1)[c][c]n[C];131.0491:[c]1[c][c]c(c([c]1)c=O)[c][c];133.0638:[c]1[c][c][c]c([c]1)c(n[C])=O;139.0864:[C]([C])([C])[C]N=C([c][c][n])[O];140.0945:[C]([C])([C])[C]N=C([c][c][n])[O];144.0804:[c]1[c][c]c2c([c]1)[c]n([C])[c][c]2;145.0828:[c]1[c][c]c2c([c]1)[c]n([C])[c][c]2;146.0587:[c]1[c][c]c2c([c]1)c(n[c][c]2)=O;148.0751:[c]1[c][c][c]c([c]1)c(n([C])[c])=O;167.0806:[C]([C])([C])[C]N=C([c][c]nc=O)[O];168.0886:[C]([C])([C])[C]N=C([c][c]nc=O)[O];169.092:[C]([C])([C])[C]N=C([c][c]nc=O)[O];172.0759:[c]1[c][c]c2c([c]1)[c]n([C])[c]c2[C][O];175.0867:[c]1[c][c]c([c][c]1)c([c]n[C])C(=[N])[O];181.0975:[C]([C])([C])[C]N=C([c][c]n([C])c=O)[O];186.1284:[c]1[c][c]c([c][c]1)c([c])[C]=N[C][C]([C])[C];189.1025:[c]1[c][c]c([c][c]1)[c]C(=N[C][C]([C])[C])[O];190.1045:[c]1[c][c]c([c][c]1)c([c]n[C])C(=N[C])[O];214.1223:[c]1[c][c]c([c][c]1)c([c][n])C(=N[C][C]([C])[C])[O];215.1253:[c]1[c][c]c([c][c]1)c([c][n])C(=N[C][C]([C])[C])[O];217.0971:[c]1[c][c]c2c([c]1)c(n([C])[c]c2C(=N[C])[O])=O;218.101:[C]([C])([C])[C]N=C(c1[c]n([C])c([c]c1[c])=O)[O];231.1494:[c]1[c][c]c([c][c]1)c([c]n[C])C(=N[C][C]([C])[C])[O];232.1514:[c]1[c][c]c([c][c]1)c([c]n[C])C(=N[C][C]([C])[C])[O];241.1319:[c]1[c][c]c2c([c]1)c(n([C])[c]c2[C]=N[C][C]([C])[C])=O 258.136827816 CNP0233271 C15H18N2O2 42.0337:[C2H4N]+;80.0484:[C5H8N-2H]+;81.0328:[C5H2O+2H]+H+;82.066:[C5H8N]+;84.0806:[C5H8N+H]+H+;91.0542:[C7H4+2H]+H+;92.0572:[C6H8N-2H]+;93.0586:[C6H8N-H]+;93.0682:[C6H8N-H]+;97.0393:[C4H5N2O]+;98.0476:[C4H5N2O]+H+;103.0544:[C8H5+H]+H+;104.0588:[C8H5+2H]+H+;117.0594:[C8H7N]+;118.0636:[C8H7N]+H+;120.0808:[C8H7N+2H]+H+;125.0361:[C5H5N2O2]+;126.0396:[C5H5N2O2]+H+;130.0639:[C9H8N]+;131.0491:[C9H5O+H]+H+;133.0638:[C8H7NO]+;139.0864:[C7H11N2O]+;140.0945:[C7H11N2O]+H+;144.0804:[C10H8N+H]+H+;145.0828:[C10H8N+2H]+H+;146.0587:[C9H5NO+2H]+H+;148.0751:[C9H8NO+H]+H+;167.0806:[C8H11N2O2]+;168.0886:[C8H11N2O2]+H+;169.092:[C8H11N2O2+H]+H+;172.0759:[C11H9NO]+H+;175.0867:[C10H9N2O+H]+H+;181.0975:[C9H14N2O2-H]+;186.1284:[C13H13N+2H]+H+;189.1025:[C12H14NO]+H+;190.1045:[C11H11N2O+2H]+H+;214.1223:[C13H15N2O-H]+;215.1253:[C13H15N2O]+;217.0971:[C12H11N2O2+H]+H+;218.101:[C12H15N2O2-H]+;231.1494:[C14H18N2O]+H+;232.1514:[C14H18N2O+H]+H+;241.1319:[C15H16N2O]+H+ UHFFFAOYSA IACQOGRLMWGFQC 538.377392917522 42.0337_20.3;80.0484_6.9;81.0328_8.6;82.066_11.0;84.0806_115.1;91.0542_863.5;92.0572_55.9;93.0586_7.1;93.0682_11.0;97.0393_67.7;98.0476_13.0;103.0544_167.6;104.0588_14.7;117.0594_8.1;118.0636_8.6;120.0808_355.6;125.0361_7.6;126.0396_10.5;130.0639_22.0;131.0491_11.2;133.0638_8.8;139.0864_22.0;140.0945_33.9;144.0804_52.5;145.0828_8.5;146.0587_7.8;148.0751_13.9;167.0806_16.9;168.0886_79.6;169.092_15.1;172.0759_38.9;175.0867_13.7;181.0975_11.7;186.1284_42.3;189.1025_287.8;190.1045_22.0;214.1223_38.9;215.1253_6.8;217.0971_138.8;218.101_16.8;231.1494_999.0;232.1514_133.8;241.1319_7.8 43 60 547 547_CNP0233271 0.013308152237387929 0.8756350440828071 InChI=1S/C15H18N2O2/c18-15-9-13-8-14(19-11-17(13)10-16-15)7-6-12-4-2-1-3-5-12/h1-7,13-14H,8-11H2,(H,16,18) 1213.0;1201.0;612.0;712.0;1772.0;1772.0;753.0;1213.0;653.0;348.0;348.0;448.0;808.0;708.0;1466.0;808.0;808.0;808.0;708.0;808.0;908.0;808.0;2077.0;1172.0;1322.0;448.0;653.0;712.0;612.0;612.0;1418.0;1518.0;1418.0;348.0;1318.0;1418.0;753.0;1684.0;753.0;653.0;1582.0;1324.0;1061.0;2144.0;1783.0;360.0 2 42.0337:[C]([C])=[N];81.0328:[C](=[C])[C]([C])O[C];91.0542:[c]1[c][c][c]c([c]1)[C];92.0572:[c]1[c][c][c]c([c]1)[C];93.0586:[c]([c])c([c][c])[C]=[C];93.0682:[c]([c])c([c][c])[C]=[C];97.0393:[C]1[C]C(=N[C][N]1)[O];97.0759:[C]1([C])[C][C]=N[C][N]1;98.0476:[C]1[C]C(=N[C][N]1)[O];103.0544:[c]1[c][c][c]c([c]1)[C]=[C];104.0588:[c]1[c][c][c]c([c]1)[C]=[C];105.0701:[c]1[c][c][c]c([c]1)[C]=[C];115.0552:[c]1[c][c][c]c([c]1)[C]=[C][C];117.0594:[c]1[c][c][c]c([c]1)[C]=[C][C];125.0361:[C]1([C][C]O[C][N]1)[C][C][O];125.0715:[C]1([C])[C]C(=N[C]N1[C])[O];130.0639:[C]1[C]C(=N[C]N1[C][O])[O];131.0491:[c]1[c][c][c]c([c]1)[C]=[C][C][O];133.0638:[c]1[c][c][c]c([c]1)[C]=[C][C][O];139.0864:[C]12[C][C]O[C]N2[C]N=[C][C]1;140.0945:[C]12[C][C]O[C]N2[C]N=[C][C]1;144.0804:[C]1([C])[C]C(=N[C]N1[C][O])[O];146.0587:[c]([c])[c][C]=[C][C]1[C][C][N][C]O1;148.0751:[C]12[C][C]([C])O[C]N2[C]N=[C][C]1;153.065:[C]1([C][C]([C])O[C][N]1)[C]C(=[N])[O];154.0693:[C]12[C][C]O[C]N2[C]N=C([C]1)[O];161.1066:[c]1[c][c][c]c([c]1)[C]=[C][C]([C])O[C];167.0806:[C]12[C][C]([C])O[C]N2[C]N=C([C]1)[O];168.0886:[C]12[C][C]([C])O[C]N2[C]N=C([C]1)[O];169.092:[C]12[C][C]([C])O[C]N2[C]N=C([C]1)[O];172.0759:[c]1[c][c][c]c([c]1)[C]=[C][C]([C][C][N])[O];174.1269:[c]1[c][c][c]c([c]1)[C]=[C][C][C][C][N][C];175.0867:[c]1[c][c][c]c([c]1)[C]=[C][C]([C][C][N])[O];181.0975:[C](=[C])[C]1[C][C]2[C]C(=N[C]N2[C]O1)[O];186.1284:[c]1[c][c][c]c([c]1)[C]=[C][C][C][C]([C])[N][C];187.1341:[c]1[c][c][c]c([c]1)[C]=[C][C][C][C]([C])[N][C];189.1025:[c]1[c][c][c]c([c]1)[C]=[C][C]2[C][C][N][C]O2;190.1045:[C](=[C][c][c])[C]1[C][C]2[C][C]=N[C]N2[C]O1;214.1223:[c]1[c][c][c]c([c]1)[C]=[C][C]2[C][C]([C])N([C])[C]O2;215.1253:[c]1[c][c][c]c([c]1)[C]=[C][C]2[C][C]([C])N([C])[C]O2;217.0971:[c]([c])[c]c([c][c])[C]=[C][C]([C][C][C]C(=[N])[O])[O];218.101:[c]([c])[c][C]=[C][C]1[C][C]2[C]C(=N[C]N2[C]O1)[O];231.1494:[c]1[c][c][c]c([c]1)[C]=[C][C]2[C][C]([C])N([C][N])[C]O2;232.1514:[c]([c])c([c][c])[C]=[C][C][C][C]1[C]C(=N[C]N1[C])[O];233.1534:[c]1[c][c][c]c([c]1)[C]=[C][C]([C][C]([C][C][O])[N][C])[O];241.1319:[c]1[c][c][c]c([c]1)[C]=[C][C]2[C][C]3[C][C]=N[C]N3[C]O2 258.136827816 CNP0119184 C15H18N2O2 42.0337:[C2HN+2H]+H+;81.0328:[C5H7O-2H]+;91.0542:[C7H6]+H+;92.0572:[C7H6+H]+H+;93.0586:[C7H6+2H]+H+;93.0682:[C7H6+2H]+H+;97.0393:[C4H6N2O-H]+;97.0759:[C5H6N2+2H]+H+;98.0476:[C4H6N2O]+;103.0544:[C8H7]+;104.0588:[C8H7]+H+;105.0701:[C8H7+H]+H+;115.0552:[C9H8-H]+;117.0594:[C9H8]+H+;125.0361:[C6H9NO2-2H]+;125.0715:[C6H10N2O-H]+;130.0639:[C5H8N2O2+H]+H+;131.0491:[C9H8O-H]+;133.0638:[C9H8O]+H+;139.0864:[C7H9N2O+H]+H+;140.0945:[C7H9N2O+2H]+H+;144.0804:[C6H10N2O2+H]+H+;146.0587:[C9H10NO-2H]+;148.0751:[C8H10N2O-2H]+;153.065:[C7H10N2O2-H]+;154.0693:[C7H11N2O2-H]+;161.1066:[C11H12O]+H+;167.0806:[C8H12N2O2-H]+;168.0886:[C8H12N2O2]+;169.092:[C8H12N2O2]+H+;172.0759:[C11H11NO-H]+;174.1269:[C12H13N+2H]+H+;175.0867:[C11H11NO+H]+H+;181.0975:[C9H13N2O2]+;186.1284:[C13H15N]+H+;187.1341:[C13H15N+H]+H+;189.1025:[C12H13NO+H]+H+;190.1045:[C11H12N2O+H]+H+;214.1223:[C14H17NO-H]+;215.1253:[C14H17NO]+;217.0971:[C13H14NO2]+H+;218.101:[C12H15N2O2-H]+;231.1494:[C14H17N2O+H]+H+;232.1514:[C14H17N2O+2H]+H+;233.1534:[C14H16NO2+2H]+H+;241.1319:[C15H16N2O]+H+ UHFFFAOYSA ZDZYRRWSDFKCRU 530.0194276333682 42.0337_20.3;81.0328_8.6;91.0542_863.5;92.0572_55.9;93.0586_7.1;93.0682_11.0;97.0393_67.7;97.0759_23.7;98.0476_13.0;103.0544_167.6;104.0588_14.7;105.0701_10.3;115.0552_7.8;117.0594_8.1;125.0361_7.6;125.0715_28.8;130.0639_22.0;131.0491_11.2;133.0638_8.8;139.0864_22.0;140.0945_33.9;144.0804_52.5;146.0587_7.8;148.0751_13.9;153.065_84.7;154.0693_8.8;161.1066_30.5;167.0806_16.9;168.0886_79.6;169.092_15.1;172.0759_38.9;174.1269_12.7;175.0867_13.7;181.0975_11.7;186.1284_42.3;187.1341_8.6;189.1025_287.8;190.1045_22.0;214.1223_38.9;215.1253_6.8;217.0971_138.8;218.101_16.8;231.1494_999.0;232.1514_133.8;233.1534_13.0;241.1319_7.8 46 60 547 547_CNP0119184 0.013136344287388467 0.8699370236978426 InChI=1S/C15H18N2O2/c18-7-2-1-6-16-9-12-8-13(11-16)14-4-3-5-15(19)17(14)10-12/h3-5,12-13,18H,6-11H2 1001.0;1013.0;1406.0;1001.0;1101.0;1406.0;1156.0;1056.0;1056.0;1549.0;1244.0;1044.0;1044.0;1539.0;1406.0;1263.0;1363.0;1496.0;1213.0;796.0;696.0;958.0;1306.0;1406.0;1048.0;610.0;1306.0;1013.0;305.0;305.0;937.0;837.0;1306.0;1060.0;653.0;753.0;360.0 2 42.0337:[N]([C])[C];80.0484:C(#C[C][N][C])[C];81.0328:[c]([c][c]c=O)[c];82.066:[C]1[C][C][C][N][C]1;84.0806:[C]1[C][C][C][N][C]1;91.0542:[c]([c][c])[c][C]([C])[C];92.0572:C(#C[C]N([C])[C])[C];93.0586:C(#C[C]N([C])[C])[C];93.0682:C(#C[C]N([C])[C])[C];117.0594:[c]([c][c])c1[C][C][C][C]n1;118.0636:[C]#C[C]N1[C][C][C][C][C]1;120.0808:[C]#C[C]N1[C][C][C][C][C]1;121.0841:[C]#C[C]N1[C][C][C][C][C]1;130.0639:[c]1[c][c][c]n2[C][C][C][C]c12;133.0638:[c]([c])c(nc([c])[C]([C])[C])=O;139.0864:C(#C[C][N][C][C][C][n])[C][O];140.0945:C(#C[C][N][C][C][C][n])[C][O];144.0804:[c]1[c][c][c]n2[C][C][C][C]([C])c12;145.0828:C(#C[C]N1[C][C]([C][C][C]1)[C])[C];146.0587:[c]1[c][c]c(n2[C][C][C][C]c12)=O;148.0751:[c]1[c][c]c(n2[C][C][C][C]c12)=O;161.1066:[c]([c][c])c1[C]2[C][C]([C][N][C]2)[C]n1;167.0806:C(#C[C][N][C][C][C]nc=O)[C][O];168.0886:C(#C[C][N][C][C][C]nc=O)[C][O];174.1269:[c]1[c][c][c]n2[C][C]3[C][C]([C][N][C]3)c12;175.0867:[c]1[c][c]c(n2[C][C]([C][C]([C])c12)[C])=O;181.0975:C(#C[C][N][C][C]([C])[C]nc=O)[C][O];187.1341:C(#C[C]N1[C][C]2[C][C]([C]1)c([c])n[C]2)[C];189.1025:[c]1[c][c]c(n2[C][C]3[C][C]([C][N][C]3)c12)=O;190.1045:[c]1[c][c]c(n2[C][C]3[C][C]([C][N][C]3)c12)=O;214.1223:[c]1[c][c]c(n2[C][C]3[C][C]([C]N([C][C])[C]3)c12)=O;215.1253:[c]1[c][c]c(n2[C][C]3[C][C]([C]N([C][C])[C]3)c12)=O;217.0971:C(#C[C][N][C][C]([C])c([c])nc([c][c])=O)[C][O];218.101:C(#C[C]N1[C][C]2[C][C]([C]1)[c]n([C]2)c=O)[C][O];231.1494:C(#C[C]N1[C][C]2[C][C]([C]1)c([c][c][c])n[C]2)[C][O];232.1514:C(#C[C]N1[C][C]2[C][C]([C]1)c([c][c][c])n[C]2)[C][O];241.1319:C(#C[C]N1[C][C]2[C][C]([C]1)c3[c][c][c]c(n3[C]2)=O)[C] 258.136827816 CNP0367538 C15H18N2O2 42.0337:[C2H4N]+;80.0484:[C5H5N]+H+;81.0328:[C5H3O+H]+H+;82.066:[C5H8N]+;84.0806:[C5H8N+H]+H+;91.0542:[C7H8-H]+;92.0572:[C6H7N-H]+;93.0586:[C6H7N]+;93.0682:[C6H7N]+;117.0594:[C8H9N-2H]+;118.0636:[C8H10N-2H]+;120.0808:[C8H10N]+;121.0841:[C8H10N]+H+;130.0639:[C9H9N-H]+;133.0638:[C8H8NO-H]+;139.0864:[C7H10N2O]+H+;140.0945:[C7H10N2O+H]+H+;144.0804:[C10H11N-H]+;145.0828:[C10H13N-2H]+;146.0587:[C9H9NO-H]+;148.0751:[C9H9NO]+H+;161.1066:[C10H13N2]+;167.0806:[C8H10N2O2]+H+;168.0886:[C8H10N2O2+H]+H+;174.1269:[C11H13N2]+H+;175.0867:[C11H13NO]+;181.0975:[C9H12N2O2]+H+;187.1341:[C12H14N2]+H+;189.1025:[C11H13N2O]+;190.1045:[C11H13N2O]+H+;214.1223:[C13H15N2O-H]+;215.1253:[C13H15N2O]+;217.0971:[C12H13N2O2]+;218.101:[C12H15N2O2-H]+;231.1494:[C14H18N2O]+H+;232.1514:[C14H18N2O+H]+H+;241.1319:[C15H16N2O]+H+ UHFFFAOYSA YMPARQHFOKPMLE 526.5704319319165 42.0337_20.3;80.0484_6.9;81.0328_8.6;82.066_11.0;84.0806_115.1;91.0542_863.5;92.0572_55.9;93.0586_7.1;93.0682_11.0;117.0594_8.1;118.0636_8.6;120.0808_355.6;121.0841_35.6;130.0639_22.0;133.0638_8.8;139.0864_22.0;140.0945_33.9;144.0804_52.5;145.0828_8.5;146.0587_7.8;148.0751_13.9;161.1066_30.5;167.0806_16.9;168.0886_79.6;174.1269_12.7;175.0867_13.7;181.0975_11.7;187.1341_8.6;189.1025_287.8;190.1045_22.0;214.1223_38.9;215.1253_6.8;217.0971_138.8;218.101_16.8;231.1494_999.0;232.1514_133.8;241.1319_7.8 37 60 547 547_CNP0367538 0.013277836002254097 0.8454673250330963 InChI=1S/C15H18N2O2/c1-3-10-8-13-14(19-2)16-12-7-5-4-6-11(12)15(18)17(13)9-10/h3-7,13-14,16H,8-9H2,1-2H3 1349.0;1001.0;1977.0;1101.0;1549.0;1553.0;653.0;753.0;753.0;1506.0;1056.0;1449.0;970.0;1549.0;1322.0;1549.0;1449.0;1213.0;958.0;958.0;1449.0;1349.0;1213.0;1365.0;1265.0;1001.0;1001.0;1101.0;1265.0;1213.0;753.0;1596.0;1256.0;1349.0;653.0;653.0;796.0;696.0;653.0;753.0;1977.0;843.0 2 42.0337:[N]([C])[C];80.0484:C1(=[C])[C][C][N][C]1;81.0328:[c][c][c][c][C]=O;82.066:C1(=[C])[C][C][N][C]1;84.0806:[C]([C])=[C][C][N][C];91.0542:[c]1[c][c]c([c][c]1)[C];92.0572:[c]1[c][c][c]c([c]1)[N];93.0586:[c]1[c][c][c]c([c]1)[N];93.0682:[c]1[c][c][c]c([c]1)[N];98.0476:[C]([C][N][C])([N])O[C];104.0588:[c]1[c][c][c]c([c]1)[N][C];115.0552:[C]([C]N([C])[C]=O)O[C];121.0841:[C]([C])=C1[C][C]([C][N])[N][C]1;125.0361:[C]([C])([C]O[C])N([C])[C]=O;125.0715:[C]1[C][C]([C]([N])O[C])[N][C]1;126.0396:[C]([C]N([C])[C]=O)([N])O[C];130.0639:[C]([C]N([C])[C]=O)([N])O[C];133.0638:[c]1[c][c]c(c([c]1)[N][C])[C]=O;139.0864:C1(=[C])[C][C]([C]([N])O[C])[N][C]1;140.0945:C1(=[C])[C][C]([C]([N])O[C])[N][C]1;144.0804:[C]([C])([C]([N])O[C])N([C])[C]=O;146.0587:[c]1[c][c]c([c][c]1)C(N([C])[C])=O;148.0751:[C]([C])=C1[C][C]([C][N])N([C]1)[C]=O;153.065:[C]1[C][C]([C]([N])O[C])N([C]1)[C]=O;154.0693:[C]1[C][C]([C]([N])O[C])N([C]1)[C]=O;167.0806:C1(=[C])[C][C]([C]([N])O[C])N([C]1)[C]=O;168.0886:C1(=[C])[C][C]([C]([N])O[C])N([C]1)[C]=O;169.092:C1(=[C])[C][C]([C]([N])O[C])N([C]1)[C]=O;172.0759:[c]1[c][c]c([c][c]1)C(N2[C][C][C][C]2)=O;175.0867:[c]1[c][c]c2c([c]1)[N][C][C]([C])[N]C2=O;181.0975:[C]([C])=C1[C][C]([C]([N])O[C])N([C]1)[C]=O;186.1284:[C]([C])=C1[C][C]N([C]1)[C]c2[c][c][c][c][c]2;189.1025:[c]1[c][c]c2c([c]1)[N][C][C]([C])N([C])C2=O;190.1045:[c]1[c][c][c]c([c]1)[N][C]([C]([C])[N][C])O[C];214.1223:[C]([C])=C1[C][C]N([C]1)C(c2[c][c][c][c]c2[N])=O;215.1253:[C]([C])=C1[C][C]N([C]1)C(c2[c][c][c][c]c2[N])=O;217.0971:[c]1[c][c]c2c([c]1)[N][C]([C]([C])N([C])C2=O)O[C];218.101:[c]1[c][c]c2c([c]1)[N][C]([C]([C])N([C])C2=O)O[C];231.1494:[C]([C])=C1[C][C]([C]([N]c2[c][c][c][c][c]2)O[C])[N][C]1;232.1514:[C]([C])=C1[C][C]([C]([N]c2[c][c][c][c][c]2)O[C])[N][C]1;233.1534:[C]([C])=[C][C]N([C]([C])[C]O[C])C([c][c][c][c][c])=O;241.1319:[C]([C])=C1[C][C]2[C]([N]c3[c][c][c][c]c3[C]N2[C]1)O[C] 258.136827816 CNP0110286 C15H18N2O2 42.0337:[C2H3N]+H+;80.0484:[C5H6N]+;81.0328:[C5H3O+H]+H+;82.066:[C5H6N+H]+H+;84.0806:[C5H7N+2H]+H+;91.0542:[C7H4+2H]+H+;92.0572:[C6H5N]+H+;93.0586:[C6H5N+H]+H+;93.0682:[C6H5N+H]+H+;98.0476:[C4H8N2O-2H]+;104.0588:[C7H5N]+H+;115.0552:[C5H7NO2+H]+H+;121.0841:[C7H9N2]+;125.0361:[C6H9NO2-2H]+;125.0715:[C6H10N2O-H]+;126.0396:[C5H8N2O2-2H]+;130.0639:[C5H8N2O2+H]+H+;133.0638:[C8H4NO+2H]+H+;139.0864:[C7H11N2O]+;140.0945:[C7H11N2O]+H+;144.0804:[C6H10N2O2+H]+H+;146.0587:[C9H7NO]+H+;148.0751:[C8H10N2O-2H]+;153.065:[C7H10N2O2-H]+;154.0693:[C7H10N2O2]+;167.0806:[C8H11N2O2]+;168.0886:[C8H11N2O2]+H+;169.092:[C8H11N2O2+H]+H+;172.0759:[C11H9NO]+H+;175.0867:[C10H8N2O+2H]+H+;181.0975:[C9H14N2O2-H]+;186.1284:[C13H13N+2H]+H+;189.1025:[C11H10N2O+2H]+H+;190.1045:[C11H14N2O]+;214.1223:[C13H14N2O]+;215.1253:[C13H14N2O]+H+;217.0971:[C12H14N2O2-H]+;218.101:[C12H14N2O2]+;231.1494:[C14H18N2O]+H+;232.1514:[C14H18N2O+H]+H+;233.1534:[C14H17NO2+H]+H+;241.1319:[C15H18N2O-H]+ UHFFFAOYSA GXZMUPRZQIWFJW 511.7589922022117 42.0337_20.3;80.0484_6.9;81.0328_8.6;82.066_11.0;84.0806_115.1;91.0542_863.5;92.0572_55.9;93.0586_7.1;93.0682_11.0;98.0476_13.0;104.0588_14.7;115.0552_7.8;121.0841_35.6;125.0361_7.6;125.0715_28.8;126.0396_10.5;130.0639_22.0;133.0638_8.8;139.0864_22.0;140.0945_33.9;144.0804_52.5;146.0587_7.8;148.0751_13.9;153.065_84.7;154.0693_8.8;167.0806_16.9;168.0886_79.6;169.092_15.1;172.0759_38.9;175.0867_13.7;181.0975_11.7;186.1284_42.3;189.1025_287.8;190.1045_22.0;214.1223_38.9;215.1253_6.8;217.0971_138.8;218.101_16.8;231.1494_999.0;232.1514_133.8;233.1534_13.0;241.1319_7.8 42 60 547 547_CNP0110286 0.013271096437989365 0.830058474674015 InChI=1S/C15H18N2O2/c1-11-2-3-13-12(9-15(18)19-14(13)8-11)10-17-6-4-16-5-7-17/h2-3,8-9,16H,4-7,10H2,1H3 710.0;1406.0;1932.0;1158.0;958.0;708.0;808.0;2120.0;1306.0;2284.0;1320.0;1420.0;1520.0;1056.0;1156.0;1404.0;1056.0;1156.0;1932.0;808.0;708.0;708.0;1330.0;1604.0;405.0;1920.0;1320.0;1504.0;1932.0;1072.0;2020.0;1156.0;1056.0;710.0;1158.0;708.0;808.0;1770.0;820.0 2 42.0337:[C][C][N];80.0484:[C]([C])[N][C][c][c];81.0328:c([C])([c])[c][c]o;82.066:[C]([C])N([C][C])[C];84.0806:[C]([C])N([C][C])[C];91.0542:[c]1[c]c([C])[c][c][c]1;92.0572:[c]1[c]c([C])[c][c][c]1;97.0393:[c]([c])c([c])oc=O;97.0759:[C]([C][N])[N][C][c][c];98.0476:[c]([C])[c][c]oc=O;103.0544:[c]1[c]c([C])[c][c]c1[c];104.0588:[c]1[c]c([C])[c][c]c1[c];105.0701:[c]1[c]c([C])[c][c]c1[c];115.0552:[c]1[c]c([C])[c][c]c1[c][c];117.0594:[c]1[c]c([C])[c][c]c1[c][c];125.0361:[c]([c]c(=O)o)[C]N([C])[C];131.0491:[c]1[c]c([C])[c]c(c1[c][c])o;133.0638:[c]1[c]c([C])[c]c(c1[c][c])o;161.1066:[C]1[C][N][C][C]N1[C]c([c])c([c])[c];167.0806:[C]1[C][N][C][C]N1[C][c][c]c(=O)o;168.0886:[C]1[C][N][C][C]N1[C][c][c]c(=O)o;169.092:[C]1[C][N][C][C]N1[C][c][c]c(=O)o;172.0759:[c]1[c]c([C])[c][c]c1c([c]c=O)[C][N];174.1269:[c]1[c]c([C])[c][c]c1c([c])[C]N([C])[C];175.0867:[c]1[c]c([C])[c]c2c1c([c]c(=O)o2)[C];181.0975:[C]([C][N][C])N([C])[C][c][c]c(=O)o[c];187.1341:[c]1[c][c][c][c]c1[c][C]N2[C][C][N][C][C]2;189.1025:[c]1[c]c([C])[c]c(c1c([c])[C]N([C])[C])o;190.1045:[C]1[C][N][C][C]N1[C]c([c])c([c])c([c])o;203.1543:[c]1[c]c([C])[c][c]c1[c][C]N2[C][C][N][C][C]2;204.1591:[c]([c]c([C])[c])[c]c([c])[C]N([C])[C][C][N][C];214.1223:[c]1[c][c][c]c(c1c([c])[C]N2[C][C][N][C][C]2)o;215.1253:[c]1[c][c][c]c(c1c([c])[C]N2[C][C][N][C][C]2)o;217.0971:[c]1[c]c([C])[c]c2c1c([c]c(=O)o2)[C][N][C][C];218.101:[c]1[c][c][c]c2c1c([c]c(=O)o2)[C][N][C][C][N];231.1494:[c]1[c]c([C])[c]c(c1c([c])[C]N2[C][C][N][C][C]2)o;232.1514:[c]1[c]c([C])[c]c(c1c([c])[C]N2[C][C][N][C][C]2)o;233.1534:[c]1[c]c([C])[c]c(c1[c][C]N([C][C])[C][C])oc=O;241.1319:[c]1[c]c([C])[c][c]c1c([c]c=O)[C]N2[C][C][N][C][C]2 258.136827816 CNP0194016 C15H18N2O2 42.0337:[C2H5N-H]+;80.0484:[C5H7N-H]+;81.0328:[C5H5O]+;82.066:[C5H10N-2H]+;84.0806:[C5H10N]+;91.0542:[C7H6]+H+;92.0572:[C7H6+H]+H+;97.0393:[C5H2O2+2H]+H+;97.0759:[C5H8N2]+H+;98.0476:[C5H4O2+H]+H+;103.0544:[C8H6]+H+;104.0588:[C8H6+H]+H+;105.0701:[C8H6+2H]+H+;115.0552:[C9H7]+;117.0594:[C9H7+H]+H+;125.0361:[C6H7NO2]+;131.0491:[C9H7O]+;133.0638:[C9H7O+H]+H+;161.1066:[C10H13N2]+;167.0806:[C8H12N2O2-H]+;168.0886:[C8H12N2O2]+;169.092:[C8H12N2O2]+H+;172.0759:[C11H9NO]+H+;174.1269:[C12H13N+2H]+H+;175.0867:[C11H9O2+H]+H+;181.0975:[C9H12N2O2]+H+;187.1341:[C12H14N2]+H+;189.1025:[C12H13NO+H]+H+;190.1045:[C11H14N2O]+;203.1543:[C13H17N2+H]+H+;204.1591:[C13H18N2+H]+H+;214.1223:[C13H15N2O-H]+;215.1253:[C13H15N2O]+;217.0971:[C13H13NO2+H]+H+;218.101:[C12H11N2O2+2H]+H+;231.1494:[C14H18N2O]+H+;232.1514:[C14H18N2O+H]+H+;233.1534:[C14H16NO2+2H]+H+;241.1319:[C15H18N2O-H]+ UHFFFAOYSA OKJVOMAJPDVZJV 502.43205844939104 42.0337_20.3;80.0484_6.9;81.0328_8.6;82.066_11.0;84.0806_115.1;91.0542_863.5;92.0572_55.9;97.0393_67.7;97.0759_23.7;98.0476_13.0;103.0544_167.6;104.0588_14.7;105.0701_10.3;115.0552_7.8;117.0594_8.1;125.0361_7.6;131.0491_11.2;133.0638_8.8;161.1066_30.5;167.0806_16.9;168.0886_79.6;169.092_15.1;172.0759_38.9;174.1269_12.7;175.0867_13.7;181.0975_11.7;187.1341_8.6;189.1025_287.8;190.1045_22.0;203.1543_94.8;204.1591_13.5;214.1223_38.9;215.1253_6.8;217.0971_138.8;218.101_16.8;231.1494_999.0;232.1514_133.8;233.1534_13.0;241.1319_7.8 39 60 547 547_CNP0194016 0.012778327298556704 0.8286566125618982 InChI=1S/C15H18N2O2/c1-4-5-12-9(2)16-14-7-6-11(17-10(3)18)8-13(14)15(12)19/h6-8H,4-5H2,1-3H3,(H,16,19)(H,17,18) 765.0;1201.0;1001.0;1001.0;1101.0;1058.0;1158.0;1158.0;1101.0;2284.0;1113.0;1213.0;1465.0;1920.0;2284.0;2077.0;1013.0;1013.0;653.0;2167.0;2067.0;1213.0;653.0;2077.0;1422.0;653.0;1101.0;960.0;2648.0;1148.0;1248.0;1144.0;1244.0;613.0;613.0;448.0;1365.0;696.0;796.0;1629.0;360.0 2 42.0337:[C]([C])=[N];80.0484:[C]([C])[c]c([C])[n];81.0328:[c]([C])c([C])c=O;82.066:[C]([C])[c]c([C])[n];84.0806:[C]([C])[c]c([C])[n];92.0572:[c]1[c][c][c][c]c1[n];93.0586:[c]1[c][c][c][c]c1[n];93.0682:[c]1[c][c][c][c]c1[n];97.0759:[C]([C])c([c][C])c=O;104.0588:[c]([c])c([c][c])n[c][C];117.0594:[c]1[c]c([c][c][c]1)N=[C][C];118.0636:[c]1[c]c([c][c][c]1)N=[C][C];120.0808:[c]1[c][c][c][c]c1n[c][C];121.0841:[C]([C])[C][c]c([C])n[c][c];125.0361:C([C])(=N[c][c][c]c=O)[O];125.0715:C([C])(=N[c][c][c][c][n])[O];130.0639:[c]1[c]c([c][c]c1[n])N=[C][C];131.0491:[c]1[c]c([c][c]c1[n])N=[C][C];133.0638:[c]1[c]c([c][c][c]1)N=C([C])[O];144.0804:[C]([C])[C]c1c([C])nc([c])[c][c]1;145.0828:[C]([C])[C]c1c([C])nc([c])[c][c]1;146.0587:[c]1[c]c([c]c([c]1)c=O)N=[C][C];148.0751:[c]1[c]c([c][c]c1[n])N=C([C])[O];153.065:C([C])(=N[c][c]c([c][n])c=O)[O];161.1066:[C]([C])[C][c]c(c1[c][c][c][c][c]1)=O;172.0759:[c]1[c][c][c]c2c1nc([C])c([C])c2=O;174.1269:[C]([C])[C][c]c([C])nc1[c][c][c][c][c]1;175.0867:[c]1[c]c([c][c]c1n[c][C])N=C([C])[O];181.0975:[C]([C])[C][c]c([c][c][c]N=C([C])[O])=O;186.1284:[C]([C])[C]c1c([C])nc2[c][c][c][c]c2[c]1;187.1341:[C]([C])[C]c1c([C])nc2[c][c][c][c]c2[c]1;189.1025:[c]1[c]c([c][c]c1nc([C])[c])N=C([C])[O];190.1045:[c]1[c]c([c][c]c1nc([C])[c])N=C([C])[O];214.1223:[C]([C])[C]c1c([C])nc2[c][c]c([c]c2c1=O)[N];215.1253:[C]([C])[C]c1c([C])nc2[c][c]c([c]c2c1=O)[N];217.0971:[c]1[c]c([c]c2c1nc([C])[c]c2=O)N=C([C])[O];218.101:[C]([C])[c]c(c1[c]c([c][c]c1[n])N=C([C])[O])=O;231.1494:[C]([C])[C][c]c([C])nc1[c][c]c([c][c]1)N=C([C])[O];232.1514:[C]([C])[C][c]c([C])nc1[c][c]c([c][c]1)N=C([C])[O];233.1534:[C]([C])[C]c([c][C])c([c][c]c([c][c])N=C([C])[O])=O;241.1319:[C]([C])[C]c1c([C])nc2[c][c]c([c]c2c1=O)N=[C][C] 258.136827816 CNP0361761 C15H18N2O2 42.0337:[C2H2N+H]+H+;80.0484:[C5H8N-2H]+;81.0328:[C5H5O]+;82.066:[C5H8N]+;84.0806:[C5H8N+H]+H+;92.0572:[C6H4N+H]+H+;93.0586:[C6H4N+2H]+H+;93.0682:[C6H4N+2H]+H+;97.0759:[C6H7O+H]+H+;104.0588:[C7H7N-H]+;117.0594:[C8H5N+H]+H+;118.0636:[C8H5N+2H]+H+;120.0808:[C8H7N+2H]+H+;121.0841:[C8H11N]+;125.0361:[C6H5NO2+H]+H+;125.0715:[C6H6N2O+2H]+H+;130.0639:[C8H6N2]+;131.0491:[C8H6N2]+H+;133.0638:[C8H7NO]+;144.0804:[C10H12N-2H]+;145.0828:[C10H12N-H]+;146.0587:[C9H5NO+2H]+H+;148.0751:[C8H8N2O]+;153.065:[C7H6N2O2+2H]+H+;161.1066:[C11H10O+2H]+H+;172.0759:[C11H9NO]+H+;174.1269:[C12H14N+H]+H+;175.0867:[C10H11N2O]+;181.0975:[C10H12NO2+2H]+H+;186.1284:[C13H14N+H]+H+;187.1341:[C13H14N+2H]+H+;189.1025:[C11H11N2O+H]+H+;190.1045:[C11H11N2O+2H]+H+;214.1223:[C13H14N2O]+;215.1253:[C13H14N2O]+H+;217.0971:[C12H11N2O2+H]+H+;218.101:[C12H12N2O2+H]+H+;231.1494:[C14H18N2O]+H+;232.1514:[C14H18N2O+H]+H+;233.1534:[C14H17NO2+H]+H+;241.1319:[C15H16N2O]+H+ UHFFFAOYSA RIIBSOMEXJQUII 501.583515258588 42.0337_20.3;80.0484_6.9;81.0328_8.6;82.066_11.0;84.0806_115.1;92.0572_55.9;93.0586_7.1;93.0682_11.0;97.0759_23.7;104.0588_14.7;117.0594_8.1;118.0636_8.6;120.0808_355.6;121.0841_35.6;125.0361_7.6;125.0715_28.8;130.0639_22.0;131.0491_11.2;133.0638_8.8;144.0804_52.5;145.0828_8.5;146.0587_7.8;148.0751_13.9;153.065_84.7;161.1066_30.5;172.0759_38.9;174.1269_12.7;175.0867_13.7;181.0975_11.7;186.1284_42.3;187.1341_8.6;189.1025_287.8;190.1045_22.0;214.1223_38.9;215.1253_6.8;217.0971_138.8;218.101_16.8;231.1494_999.0;232.1514_133.8;233.1534_13.0;241.1319_7.8 41 60 547 547_CNP0361761 0.012912025803867277 0.7883594734623949 InChI=1S/C15H18N2O2/c1-17-7-9(8-18)5-11-10-3-2-4-12(16)15(10)14(19)6-13(11)17/h2-5,11,13,18H,6-8,16H2,1H3 753.0;1013.0;1920.0;1113.0;1392.0;696.0;796.0;796.0;1306.0;1439.0;1439.0;1439.0;1156.0;1056.0;1877.0;696.0;1306.0;1406.0;1396.0;1496.0;1613.0;1156.0;1860.0;1392.0;917.0;1392.0;1058.0;2184.0;1144.0;653.0;753.0;753.0;796.0;753.0;1324.0;696.0;796.0;360.0 2 42.0337:[N]([C])[C];80.0484:C(=[C])([C][N][C])[C];81.0328:[C](=[C][C][c])[C][O];82.066:C(=[C])([C][N][C])[C];84.0806:[C]([C])([C])N([C])[C];92.0572:[c]1[c][c]c([c][c]1)[N];93.0586:[c]1[c][c]c([c][c]1)[N];93.0682:[c]1[c][c]c([c][c]1)[N];97.0759:C(=[C][C][C])([C])[C][O];104.0588:[c]1[c][c]c(c([c]1)[C])[N];117.0594:[c]1[c][c]c(c([c]1)[C][C])[N];118.0636:[c]1[c][c]c(c([c]1)[C][C])[N];120.0808:C1(=[C][C][C]([C])N([C])[C]1)[C];121.0841:C1(=[C][C][C]([C])N([C])[C]1)[C];125.0715:[C]([C]C([c][c][N])=O)[N][C];133.0638:[c]1[c][c]c(c([c]1)C([C])=O)[N];139.0864:C(=[C][C][C][C][C]=O)([C])[C][O];140.0945:C(=[C][C][C][C][C]=O)([C])[C][O];144.0804:[c]1[c][c]c(c2c1[C][C][C][C]2)[N];145.0828:[c]1[c][c]c(c2c1[C][C][C][C]2)[N];146.0587:[c]([c])c(c([c][c])C([C][C])=O)[N];148.0751:C1(=[C][C][C]([C][C]=O)N([C])[C]1)[C];154.0693:[c]1[c][c]c(c2c1[C]([C])[C][C][C]2)[N];161.1066:[c]1[c][c]c([c]c1[C][C]N([C])[C])[N];172.0759:[c]1[c][c]c(c2c1[C]([C])[C][C]C2=O)[N];174.1269:[c]1[c][c]c([c]c1[C][C]([C])N([C])[C])[N];175.0867:[c]1[c][c]c(c2c1[C][C]([C]C2=O)[N])[N];181.0975:[C]([C]N([C])[C][C]C([c][c][N])=O)[C][O];187.1341:[c]1[c][c]c([c]c1[C]2[C]=[C][C]N([C])[C]2)[N];189.1025:[c]1[c][c]c(c2c1[C][C]([C]C2=O)[N][C])[N];190.1045:[c]1[c][c]c(c2c1[C][C]([C]C2=O)[N][C])[N];214.1223:[c]1[c][c]c(c2c1[C]3[C]=[C][C][N][C]3[C]C2=O)[N];215.1253:[c]1[c][c]c([c]c1[C]2[C]=C([C]N([C])[C]2)[C][O])[N];217.0971:[c]1[c][c]c(c2c1[C]([C]=[C][C][O])[C][C]C2=O)[N];218.101:C1(=[C][C]2[c]c([c][N])C([C][C]2N([C])[C]1)=O)[C][O];231.1494:[c]1[c][c]c([c]c1[C]2[C]=C([C]N([C])[C]2[C])[C][O])[N];232.1514:[c]1[c][c]c([c]c1[C]2[C]=C([C]N([C])[C]2[C])[C][O])[N];241.1319:[c]1[c][c]c(c2c1[C]3[C]=C([C]N([C])[C]3[C]C2=O)[C])[N] 258.136827816 CNP0304426 C15H18N2O2 42.0337:[C2H5N-H]+;80.0484:[C5H6N]+;81.0328:[C5H5O]+;82.066:[C5H6N+H]+H+;84.0806:[C5H9N]+H+;92.0572:[C6H5N]+H+;93.0586:[C6H5N+H]+H+;93.0682:[C6H5N+H]+H+;97.0759:[C6H8O]+H+;104.0588:[C7H5N]+H+;117.0594:[C8H7N]+;118.0636:[C8H7N]+H+;120.0808:[C8H11N-H]+;121.0841:[C8H11N]+;125.0715:[C6H8N2O]+H+;133.0638:[C8H7NO]+;139.0864:[C8H10O2]+H+;140.0945:[C8H10O2+H]+H+;144.0804:[C10H9N]+H+;145.0828:[C10H9N+H]+H+;146.0587:[C9H8NO]+;148.0751:[C9H11NO-H]+;154.0693:[C11H10N-2H]+;161.1066:[C10H12N2]+H+;172.0759:[C11H10NO]+;174.1269:[C11H14N2]+;175.0867:[C10H9N2O+H]+H+;181.0975:[C9H13N2O2]+;187.1341:[C12H13N2+H]+H+;189.1025:[C11H12N2O]+H+;190.1045:[C11H12N2O+H]+H+;214.1223:[C13H12N2O+H]+H+;215.1253:[C13H16N2O-H]+;217.0971:[C13H13NO2+H]+H+;218.101:[C12H15N2O2-H]+;231.1494:[C14H18N2O]+H+;232.1514:[C14H18N2O+H]+H+;241.1319:[C15H16N2O]+H+ UHFFFAOYSA ISHNFFHHZDXTGW 477.1917703814138 42.0337_20.3;80.0484_6.9;81.0328_8.6;82.066_11.0;84.0806_115.1;92.0572_55.9;93.0586_7.1;93.0682_11.0;97.0759_23.7;104.0588_14.7;117.0594_8.1;118.0636_8.6;120.0808_355.6;121.0841_35.6;125.0715_28.8;133.0638_8.8;139.0864_22.0;140.0945_33.9;144.0804_52.5;145.0828_8.5;146.0587_7.8;148.0751_13.9;154.0693_8.8;161.1066_30.5;172.0759_38.9;174.1269_12.7;175.0867_13.7;181.0975_11.7;187.1341_8.6;189.1025_287.8;190.1045_22.0;214.1223_38.9;215.1253_6.8;217.0971_138.8;218.101_16.8;231.1494_999.0;232.1514_133.8;241.1319_7.8 38 60 547 547_CNP0304426 0.012709562105289325 0.7762858085011858 InChI=1S/C15H18N2O2/c1-19-10-15(18)17(13-4-5-13)9-11-2-3-12-6-7-16-14(12)8-11/h2-3,6-8,13,16H,4-5,9-10H2,1H3 1225.0;1324.0;1529.0;1729.0;1630.0;1224.0;1324.0;1324.0;753.0;1224.0;1730.0;765.0;348.0;448.0;1529.0;1529.0;908.0;305.0;1772.0;1530.0;610.0;1772.0;1572.0;1629.0;1731.0;1631.0;1573.0;1201.0;853.0;1224.0;405.0;1672.0;1772.0;348.0;448.0;305.0;305.0;1639.0;2167.0;2285.0;843.0 2 42.0337:[c]([c])[n];80.0484:[c]1[c]c([c])[c]n1;82.066:[C]1[C][C]1[N][C][c];84.0806:[C]1[C][C]1[N][C][c];91.0542:[c]1[c]c([c][c][c]1)[C];92.0572:[c]1[c]c([c])c([c])n1;93.0586:[c]1[c]c([c])c([c])n1;93.0682:[c]1[c]c([c])c([c])n1;103.0544:C([C]O[C])([N][C])=O;104.0588:[c]([c])c1[c][c]nc1[c];105.0701:[c]1[c]c([c][c]c1[c])[C];115.0552:[C]1[C][C]1[N]C([C][O])=O;117.0594:[c]1[c][c][c]c2c1[c][c]n2;118.0636:[c]1[c][c][c]c2c1[c][c]n2;120.0808:[c][c]c([c])[C][N][C]1[C][C]1;121.0841:[c][c]c([c])[C][N][C]1[C][C]1;125.0361:[C]1[C][C]1N([C])C([C][O])=O;130.0639:[c]1[c]c([c]c2c1[c][c]n2)[C];133.0638:[C]1[C][C]1N([C]c([c])[c])[C]=O;144.0804:[c]1[c]c([c][c][c]1)[C][N][C]2[C][C]2;145.0828:[c]1[c]c([c]c2c1[c][c]n2)[C][N];146.0587:[c][c]c([c])[C]N([C]1[C][C]1)[C]=O;148.0751:[c][c]c([c])[C]N([C]1[C][C]1)[C]=O;161.1066:[C]1[C][C]1[N][C][c][c]c2[c][c][c]n2;168.0886:[c]1[c]c([c][c]c1[c][c])[C][N][C]2[C][C]2;169.092:[c]1[c]c([c][c]c1[c][c])[C][N][C]2[C][C]2;172.0759:[c]1[c]c([c][c][c]1)[C]N([C]2[C][C]2)[C]=O;174.1269:[c]1[c]c([c]c2c1[c][c]n2)[C][N][C][C];175.0867:[c]1[c]c([c]c2c1[c][c]n2)[C][N][C]=O;181.0975:[C]1[C][C]1N([C]c([c])[c])C([C]O[C])=O;187.1341:[c]1[c]c([c]c2c1[c][c]n2)[C][N][C]3[C][C]3;189.1025:[C]1[C][C]1N([C][c][c]c2[c][c][c]n2)[C]=O;190.1045:[C]1[C][C]1N([C][c][c]c2[c][c][c]n2)[C]=O;214.1223:[c]1[c]c([c]c2c1[c][c]n2)[C]N([C]3[C][C]3)[C]=O;215.1253:[c]1[c]c([c]c2c1[c][c]n2)[C]N([C]3[C][C]3)[C]=O;217.0971:[c]1[c]c([c]c2c1[c][c]n2)[C][N]C([C]O[C])=O;218.101:[c]1[c]c([c]c2c1[c][c]n2)[C][N]C([C]O[C])=O;231.1494:[c]1[c]c([c]c2c1[c][c]n2)[C]N([C][C])[C][C]O[C];232.1514:[C]1[C][C]1N([C][c][c]c2c([c])[c][c]n2)[C][C]O[C];233.1534:[c]([c]c([c])[C]N([C]([C])[C])C([C]O[C])=O)[c][c][c];241.1319:[c]1[c]c([c]c2c1[c][c]n2)[C]N([C]3[C][C]3)[C][C]O[C] 258.136827816 CNP0124157 C15H18N2O2 42.0337:[C2H3N]+H+;80.0484:[C5H4N+H]+H+;82.066:[C5H7N]+H+;84.0806:[C5H7N+2H]+H+;91.0542:[C7H5+H]+H+;92.0572:[C6H5N]+H+;93.0586:[C6H5N+H]+H+;93.0682:[C6H5N+H]+H+;103.0544:[C4H7NO2+H]+H+;104.0588:[C7H6N]+;105.0701:[C8H6+2H]+H+;115.0552:[C5H7NO2+H]+H+;117.0594:[C8H6N]+H+;118.0636:[C8H6N+H]+H+;120.0808:[C8H10N]+;121.0841:[C8H10N]+H+;125.0361:[C6H9NO2-2H]+;130.0639:[C9H8N]+;133.0638:[C8H9NO-2H]+;144.0804:[C10H10N]+;145.0828:[C9H8N2]+H+;146.0587:[C9H10NO-2H]+;148.0751:[C9H10NO]+;161.1066:[C10H11N2+H]+H+;168.0886:[C12H12N-2H]+;169.092:[C12H12N-H]+;172.0759:[C11H10NO]+;174.1269:[C11H11N2+2H]+H+;175.0867:[C10H8N2O+2H]+H+;181.0975:[C10H14NO2]+H+;187.1341:[C12H13N2+H]+H+;189.1025:[C11H11N2O+H]+H+;190.1045:[C11H11N2O+2H]+H+;214.1223:[C13H13N2O]+H+;215.1253:[C13H13N2O+H]+H+;217.0971:[C12H13N2O2]+;218.101:[C12H13N2O2]+H+;231.1494:[C14H16N2O+2H]+H+;232.1514:[C14H17N2O+2H]+H+;233.1534:[C14H17NO2+H]+H+;241.1319:[C15H18N2O-H]+ UHFFFAOYSA SSHHSFSKEDGXRH 469.8836149627599 42.0337_20.3;80.0484_6.9;82.066_11.0;84.0806_115.1;91.0542_863.5;92.0572_55.9;93.0586_7.1;93.0682_11.0;103.0544_167.6;104.0588_14.7;105.0701_10.3;115.0552_7.8;117.0594_8.1;118.0636_8.6;120.0808_355.6;121.0841_35.6;125.0361_7.6;130.0639_22.0;133.0638_8.8;144.0804_52.5;145.0828_8.5;146.0587_7.8;148.0751_13.9;161.1066_30.5;168.0886_79.6;169.092_15.1;172.0759_38.9;174.1269_12.7;175.0867_13.7;181.0975_11.7;187.1341_8.6;189.1025_287.8;190.1045_22.0;214.1223_38.9;215.1253_6.8;217.0971_138.8;218.101_16.8;231.1494_999.0;232.1514_133.8;233.1534_13.0;241.1319_7.8 41 60 547 547_CNP0124157 0.012573433570428564 0.7716191199872111 InChI=1S/C15H18N2O2/c1-3-10-7-11-8-16-14-12(15(18)17(11)9-10)5-4-6-13(14)19-2/h3-6,11,16H,7-9H2,1-2H3 1349.0;1001.0;1324.0;1101.0;1422.0;1158.0;1058.0;1058.0;1449.0;1222.0;1349.0;1056.0;1496.0;1396.0;1934.0;1265.0;1213.0;1101.0;1201.0;1496.0;1396.0;1877.0;2020.0;2120.0;2034.0;1877.0;1213.0;2020.0;1877.0;1224.0;1224.0;908.0;1001.0;796.0;696.0;653.0;753.0;1977.0;843.0 2 42.0337:[N]([C])[C];80.0484:C1(=[C])[C][C][N][C]1;81.0328:[c][c][c][c]O[C];82.066:C1(=[C])[C][C][N][C]1;84.0806:[C]1[C][C]([C])[N][C]1;92.0572:C1(=[C])[C][C]([C])[N][C]1;93.0586:C1(=[C])[C][C]([C])[N][C]1;93.0682:C1(=[C])[C][C]([C])[N][C]1;97.0393:[C]([C][N])N([C])[C]=O;97.0759:[C]1[C][C]([C][N])[N][C]1;98.0476:[C]([C][N])N([C])[C]=O;104.0588:[c]1[c][c][c]c([c]1)[N][C];120.0808:[C]([C])=C1[C][C]([C])N([C]1)[C];121.0841:[C]([C])=C1[C][C]([C])N([C]1)[C];125.0361:c([c])(c([c]O[C])[N])[C]=O;125.0715:[C]1[C][C]([C][N])N([C]1)[C]=O;133.0638:[c]1[c][c][c]c(c1[C]=O)[N][C];139.0864:C1(=[C])[C][C]([C][N])N([C]1)[C]=O;140.0945:C1(=[C])[C][C]([C][N])N([C]1)[C]=O;146.0587:[c]1[c][c]c(c(c1[C])[N][C])O[C];148.0751:[c]1[c][c]c(c(c1[C])[N][C])O[C];161.1066:[C]([C])=C1[C][C]([C][N][c][c][c])[N][C]1;167.0806:[C]1[C][N]c([c]C(N1[C])=O)[c]O[C];168.0886:[C]1[C][N]c([c]C(N1[C])=O)[c]O[C];172.0759:[C]([C])=C1[C][C]([C])N([C]1)C(c([c])[c])=O;174.1269:[C]([C])=C1[C][C]([C][N][c][c][c][c])[N][C]1;175.0867:[c]1[c][c][c]c2c1C([N][C]([C])[C][N]2)=O;181.0975:[C]1([C])[C][N]c([c]C(N1[C])=O)[c]O[C];187.1341:[C]([C])=C1[C][C]([C][N][c][c][c][c][c])[N][C]1;189.1025:[C]([C])=C1[C][C]2[C][N][c]c([c])C(N2[C]1)=O;190.1045:[C]([C])=C1[C][C]2[C][N][c]c([c])C(N2[C]1)=O;214.1223:[c]1[c][c][c]c2c1C(N3[C]C(=[C])[C][C]3[C][N]2)=O;215.1253:[c]1[c][c]c(c([c]1)[N][C][C]2[C]C(=[C])[C][N]2)O[C];217.0971:[c]1[c][c]c(c2c1C(N([C])[C]([C])[C][N]2)=O)O[C];218.101:[c]1[c][c]c(c2c1C(N([C])[C]([C])[C][N]2)=O)O[C];231.1494:[C]([C])=C1[C][C]([C][N]c2[c][c][c][c]c2O[C])[N][C]1;232.1514:[C]([C])=C1[C][C]([C][N]c2[c][c][c][c]c2O[C])[N][C]1;233.1534:[C]([C])=[C][C]N([C]([C])[C])C([c][c][c][c][c]O[C])=O;241.1319:[C]([C])=C1[C][C]2[C][N]c3c([c][c][c]c3O[C])[C]N2[C]1 258.136827816 CNP0340520 C15H18N2O2 42.0337:[C2H3N]+H+;80.0484:[C5H6N]+;81.0328:[C5H6O-H]+;82.066:[C5H6N+H]+H+;84.0806:[C5H7N+2H]+H+;92.0572:[C6H8N-2H]+;93.0586:[C6H8N-H]+;93.0682:[C6H8N-H]+;97.0393:[C4H6N2O-H]+;97.0759:[C5H8N2]+H+;98.0476:[C4H6N2O]+;104.0588:[C7H5N]+H+;120.0808:[C8H11N-H]+;121.0841:[C8H11N]+;125.0361:[C6H5NO2+H]+H+;125.0715:[C6H8N2O]+H+;133.0638:[C8H4NO+2H]+H+;139.0864:[C7H9N2O+H]+H+;140.0945:[C7H9N2O+2H]+H+;146.0587:[C9H9NO-H]+;148.0751:[C9H9NO]+H+;161.1066:[C10H13N2]+;167.0806:[C8H9N2O2+H]+H+;168.0886:[C8H9N2O2+2H]+H+;172.0759:[C11H12NO-2H]+;174.1269:[C11H14N2]+;175.0867:[C10H8N2O+2H]+H+;181.0975:[C9H11N2O2+H]+H+;187.1341:[C12H15N2]+;189.1025:[C11H13N2O]+;190.1045:[C11H13N2O]+H+;214.1223:[C13H11N2O+2H]+H+;215.1253:[C13H15N2O]+;217.0971:[C12H14N2O2-H]+;218.101:[C12H14N2O2]+;231.1494:[C14H18N2O]+H+;232.1514:[C14H18N2O+H]+H+;233.1534:[C14H17NO2+H]+H+;241.1319:[C15H18N2O-H]+ UHFFFAOYSA YZASJELCRXLHII 467.0588815400461 42.0337_20.3;80.0484_6.9;81.0328_8.6;82.066_11.0;84.0806_115.1;92.0572_55.9;93.0586_7.1;93.0682_11.0;97.0393_67.7;97.0759_23.7;98.0476_13.0;104.0588_14.7;120.0808_355.6;121.0841_35.6;125.0361_7.6;125.0715_28.8;133.0638_8.8;139.0864_22.0;140.0945_33.9;146.0587_7.8;148.0751_13.9;161.1066_30.5;167.0806_16.9;168.0886_79.6;172.0759_38.9;174.1269_12.7;175.0867_13.7;181.0975_11.7;187.1341_8.6;189.1025_287.8;190.1045_22.0;214.1223_38.9;215.1253_6.8;217.0971_138.8;218.101_16.8;231.1494_999.0;232.1514_133.8;233.1534_13.0;241.1319_7.8 39 60 547 547_CNP0340520 0.012625186267987658 0.7637713945703647 InChI=1S/C15H18N2O2/c1-8(2)13-14-10(7-12(17-13)15(18)19)9-5-3-4-6-11(9)16-14/h3-6,8,12-13,16-17H,7H2,1-2H3,(H,18,19) 1001.0;2120.0;1144.0;1044.0;2184.0;1225.0;1325.0;1325.0;2141.0;2242.0;2241.0;1244.0;1920.0;1044.0;796.0;2020.0;1673.0;1573.0;1573.0;1201.0;696.0;1101.0;1101.0;1685.0;2077.0;1201.0;1572.0;1573.0;1201.0;1101.0;1213.0;1201.0;1325.0;653.0;653.0;1584.0;1684.0;1584.0;1584.0;448.0;1324.0;1639.0;2167.0;2034.0;360.0 2 42.0337:[C]([C])[N];80.0484:c1([C])[c][c]n[c]1;82.066:[C]([C])([C])[C][N][C];84.0806:[C]([C])([C])[C][N][C];91.0542:[c]([c][c][c][c][C])[c];92.0572:[c]1[c][c][c]c([c]1)[n];93.0586:[c]1[c][c][c]c([c]1)[n];93.0682:[c]1[c][c][c]c([c]1)[n];97.0393:[c]([C][C]C(=O)[O])[c];97.0759:[C]([C])([C])[C]([c][n])[N];98.0476:[c]([C][C]C(=O)[O])[c];103.0544:[C]([C])(C(=O)[O])[N][C];104.0588:[c]([c])c1[c]c([C])[c]n1;115.0552:[C]([C])[C][N][C]C(=O)[O];117.0594:[c]1[c][c]c2[c][c]nc2[c]1;118.0636:[c]([c])c1c([c])c([C])[c]n1;120.0808:[C]([C])([C])[C]1[c][c][C][C][N]1;121.0841:[C]([C])([C])[C]1[c][c][C][C][N]1;125.0361:[c]1[C][C](C(=O)[O])[N][C][c]1;126.0396:[c]1[c][c]c2[c]c([C])nc2[c]1;130.0639:[c]1[c][c]c2c([C])[c]nc2[c]1;144.0804:[c]1[c][c]c2c([C])c([C])nc2[c]1;145.0828:[c]1[c][c]c2[c]c([C][N])nc2[c]1;148.0751:[C]([C])([C])[C]1[c][c][C][C]([C]=O)[N]1;153.065:c1([C][C](C(=O)[O])[N])[c][c]n[c]1;154.0693:[c]1[c][c]c2[c]c([C][C][C])nc2[c]1;161.1066:[C]([C])([C])[C]1c2c([C][C][N]1)[c][c]n2;167.0806:[C]([C])[C]1c([c][C][C](C(=O)[O])[N]1)[n];168.0886:[c]1[c][c]c2c([C])c([C][C][C])nc2[c]1;169.092:[c]1[c][c]c2c([C])c([C][C][C])nc2[c]1;172.0759:[c]1[c][c]c2c([C][C][C]=O)[c]nc2[c]1;174.1269:[c]1[c][c]c2[c]c([C]([C][C])[N])nc2[c]1;181.0975:[C]([C])([C])[C]1c([c][C][C](C(=O)[O])[N]1)[n];186.1284:[c]1[c][c]c2c([C])c([C][C]([C])[C])nc2[c]1;187.1341:[c]1[c][c]c2[c]c([C]([C]([C])[C])[N])nc2[c]1;189.1025:[C]([C])([C])[C]1c2c([C][C]([C]=O)[N]1)[c][c]n2;190.1045:[C]([C])([C])[C]1c2c([C][C]([C]=O)[N]1)[c][c]n2;214.1223:[c]([c])c1[c]c2[C][C]([C]=O)[N][C]([C]([C])[C])c2n1;215.1253:[c]([c])c1[c]c2[C][C]([C]=O)[N][C]([C]([C])[C])c2n1;217.0971:[c]1[c][c]c2c3[C][C](C(=O)[O])[N][C]c3nc2[c]1;218.101:[C]([C])([C])[C]1c2c([C][C](C(=O)[O])[N]1)c([c])[c]n2;231.1494:[c]1[c][c]c2[c]c([C]([C]([C])[C])[N][C][C][O])nc2[c]1;232.1514:[c]([c])c1c([c])c2[C][C]([C][O])[N][C]([C]([C])[C])c2n1;233.1534:[c]([c])c1c([c])c([C][C]C(=O)[O])c([C][C]([C])[C])n1;241.1319:[c]1[c][c]c2c3[C][C]([C]=O)[N][C]([C]([C])[C])c3nc2[c]1 258.136827816 CNP0367426 C15H18N2O2 42.0337:[C2H3N]+H+;80.0484:[C5H3N+2H]+H+;82.066:[C5H9N-H]+;84.0806:[C5H9N]+H+;91.0542:[C7H6]+H+;92.0572:[C6H5N]+H+;93.0586:[C6H5N+H]+H+;93.0682:[C6H5N+H]+H+;97.0393:[C5H4O2]+H+;97.0759:[C5H10N2-H]+;98.0476:[C5H4O2+H]+H+;103.0544:[C4H6NO2+2H]+H+;104.0588:[C7H5N]+H+;115.0552:[C5H8NO2]+H+;117.0594:[C8H5N+H]+H+;118.0636:[C8H6N+H]+H+;120.0808:[C8H11N-H]+;121.0841:[C8H11N]+;125.0361:[C6H6NO2]+H+;126.0396:[C9H6N-2H]+;130.0639:[C9H7N]+H+;144.0804:[C10H8N+H]+H+;145.0828:[C9H7N2+H]+H+;148.0751:[C9H11NO-H]+;153.065:[C7H6N2O2+2H]+H+;154.0693:[C11H10N-2H]+;161.1066:[C10H12N2]+H+;167.0806:[C8H11N2O2]+;168.0886:[C12H12N-2H]+;169.092:[C12H12N-H]+;172.0759:[C11H7NO+2H]+H+;174.1269:[C11H11N2+2H]+H+;181.0975:[C9H14N2O2-H]+;186.1284:[C13H15N]+H+;187.1341:[C12H14N2]+H+;189.1025:[C11H12N2O]+H+;190.1045:[C11H12N2O+H]+H+;214.1223:[C13H14N2O]+;215.1253:[C13H14N2O]+H+;217.0971:[C12H11N2O2+H]+H+;218.101:[C12H15N2O2-H]+;231.1494:[C14H16N2O+2H]+H+;232.1514:[C14H17N2O+2H]+H+;233.1534:[C14H16NO2+2H]+H+;241.1319:[C15H16N2O]+H+ UHFFFAOYSA PQJWDNCGZBQHRJ 462.3086754333255 42.0337_20.3;80.0484_6.9;82.066_11.0;84.0806_115.1;91.0542_863.5;92.0572_55.9;93.0586_7.1;93.0682_11.0;97.0393_67.7;97.0759_23.7;98.0476_13.0;103.0544_167.6;104.0588_14.7;115.0552_7.8;117.0594_8.1;118.0636_8.6;120.0808_355.6;121.0841_35.6;125.0361_7.6;126.0396_10.5;130.0639_22.0;144.0804_52.5;145.0828_8.5;148.0751_13.9;153.065_84.7;154.0693_8.8;161.1066_30.5;167.0806_16.9;168.0886_79.6;169.092_15.1;172.0759_38.9;174.1269_12.7;181.0975_11.7;186.1284_42.3;187.1341_8.6;189.1025_287.8;190.1045_22.0;214.1223_38.9;215.1253_6.8;217.0971_138.8;218.101_16.8;231.1494_999.0;232.1514_133.8;233.1534_13.0;241.1319_7.8 45 60 547 547_CNP0367426 0.01271966703252945 0.7592143141215025 InChI=1S/C15H18N2O2/c1-3-19-15(18)13-8-11-10-6-4-5-7-12(10)17-14(11)9(2)16-13/h4-7,9,13,16-17H,3,8H2,1-2H3 753.0;2120.0;2241.0;2184.0;1225.0;1325.0;1325.0;2241.0;753.0;1877.0;653.0;796.0;1877.0;1977.0;1877.0;2141.0;1201.0;696.0;1772.0;1685.0;1785.0;653.0;753.0;1585.0;1585.0;1672.0;1573.0;1158.0;1058.0;1113.0;753.0;1584.0;1325.0;448.0;1684.0;1784.0;360.0;460.0;753.0;1201.0;1639.0;2167.0;2034.0;843.0 2 42.0337:[C]([C])[N];80.0484:c1([C])[c][c]n[c]1;82.066:[C]([C])[c]n[c][c];91.0542:[c]([c][c][c][c][C])[c];92.0572:[c]1[c][c][c]c([c]1)[n];93.0586:[c]1[c][c][c]c([c]1)[n];93.0682:[c]1[c][c][c]c([c]1)[n];97.0759:[C]([C])([c]n[c][c])[N];103.0544:[C]([C])OC([C][N])=O;104.0588:[C]([C])c1[c][c]c([c])n1;115.0552:[C]([C])OC([C]([C])[N])=O;117.0594:[c]1[c][c]c2[c][c]nc2[c]1;118.0636:[c]([c])c1[c][c]c([C][C])n1;120.0808:[C]([C])c1c([C])c([c])[c]n1;121.0841:[C]([C])(c1c([C])[c][c]n1)[N];125.0715:[C]([C])OC([C][C][c][c])=O;126.0396:[c]1[c][c]c2[c]c([C])nc2[c]1;130.0639:[c]1[c][c]c2c([C])[c]nc2[c]1;131.0491:[C]1([C])c2c([C][C][N]1)[c][c]n2;139.0864:[C]1([C])c([c][C][C]([C]=O)[N]1)[n];140.0945:[C]1([C])c([c][C][C]([C]=O)[N]1)[n];144.0804:[c]1[c][c]c2[c]c([C][C])nc2[c]1;145.0828:[c]1[c][c]c2[c]c([C][C])nc2[c]1;153.065:[C]1([C])c([c][C][C](C(=O)[O])[N]1)[n];154.0693:[C]1([C])c([c][C][C](C(=O)[O])[N]1)[n];161.1066:[c]([c])c1[c]c2[C][C][N][C]([C])c2n1;167.0806:[C]1([C])c([c][C][C](C(=O)O[C])[N]1)[n];168.0886:[c]1[c][c]c2c([C][C])c([C][C])nc2[c]1;169.092:[c]1[c][c]c2c([C][C])c([C][C])nc2[c]1;172.0759:[c]1[c][c]c2c([C][C][C]=O)[c]nc2[c]1;174.1269:[c]1[c][c]c2c([C])c([C]([C])[N])nc2[c]1;175.0867:[C]1([C])c2c([C][C]([C]=O)[N]1)c([c])[c]n2;181.0975:[C]([C])OC([C]1[C][c]c([C]([C])[N]1)[n])=O;187.1341:[c]1[c][c]c2c3[C][C][N][C]([C])c3nc2[c]1;189.1025:[c]([c])c1[c]c2[C][C]([C]=O)[N][C]([C])c2n1;190.1045:[c]([c])c1[c]c2[C][C]([C]=O)[N][C]([C])c2n1;214.1223:[c]1[c][c]c2c3[C][C]([C]=O)[N][C]([C])c3nc2[c]1;215.1253:[c]1[c][c]c2c3[C][C]([C]=O)[N][C]([C])c3nc2[c]1;217.0971:[C]([C])OC([C][C]c1c2[c][c][c][c]c2n[c]1)=O;218.101:[c]1[c][c]c2c([C][C](C(=O)O[C])[N])[c]nc2[c]1;231.1494:[C]([C])O[C][C][N][C]([C])c1[c]c2[c][c][c][c]c2n1;232.1514:[C]([C])O[C][C]1[C]c2c([c])c([c][c])nc2[C]([C])[N]1;233.1534:[C]([C])OC([C][C]c1c([c])c([c][c])nc1[C][C])=O;241.1319:[C]([C])O[C][C]1[C]c2c3[c][c][c][c]c3nc2[C]([C])[N]1 258.136827816 CNP0340719 C15H18N2O2 42.0337:[C2H5N-H]+;80.0484:[C5H3N+2H]+H+;82.066:[C5H6N+H]+H+;91.0542:[C7H6]+H+;92.0572:[C6H5N]+H+;93.0586:[C6H5N+H]+H+;93.0682:[C6H5N+H]+H+;97.0759:[C5H7N2+H]+H+;103.0544:[C4H7NO2+H]+H+;104.0588:[C7H6N]+;115.0552:[C5H9NO2]+;117.0594:[C8H5N+H]+H+;118.0636:[C8H7N]+H+;120.0808:[C8H8N+H]+H+;121.0841:[C7H8N2]+H+;125.0715:[C7H8O2]+H+;126.0396:[C9H6N-2H]+;130.0639:[C9H7N]+H+;131.0491:[C8H9N2-2H]+;139.0864:[C7H9N2O+H]+H+;140.0945:[C7H9N2O+2H]+H+;144.0804:[C10H9N]+H+;145.0828:[C10H9N+H]+H+;153.065:[C7H9N2O2]+;154.0693:[C7H9N2O2]+H+;161.1066:[C10H11N2+H]+H+;167.0806:[C8H11N2O2]+;168.0886:[C12H12N-2H]+;169.092:[C12H12N-H]+;172.0759:[C11H8NO+H]+H+;174.1269:[C11H12N2+H]+H+;175.0867:[C10H10N2O]+H+;181.0975:[C9H14N2O2-H]+;187.1341:[C12H13N2+H]+H+;189.1025:[C11H11N2O+H]+H+;190.1045:[C11H11N2O+2H]+H+;214.1223:[C13H13N2O]+H+;215.1253:[C13H13N2O+H]+H+;217.0971:[C13H13NO2+H]+H+;218.101:[C12H11N2O2+2H]+H+;231.1494:[C14H16N2O+2H]+H+;232.1514:[C14H17N2O+2H]+H+;233.1534:[C14H16NO2+2H]+H+;241.1319:[C15H18N2O-H]+ UHFFFAOYSA DKRAXVHYKRTHRE 459.5502874639231 42.0337_20.3;80.0484_6.9;82.066_11.0;91.0542_863.5;92.0572_55.9;93.0586_7.1;93.0682_11.0;97.0759_23.7;103.0544_167.6;104.0588_14.7;115.0552_7.8;117.0594_8.1;118.0636_8.6;120.0808_355.6;121.0841_35.6;125.0715_28.8;126.0396_10.5;130.0639_22.0;131.0491_11.2;139.0864_22.0;140.0945_33.9;144.0804_52.5;145.0828_8.5;153.065_84.7;154.0693_8.8;161.1066_30.5;167.0806_16.9;168.0886_79.6;169.092_15.1;172.0759_38.9;174.1269_12.7;175.0867_13.7;181.0975_11.7;187.1341_8.6;189.1025_287.8;190.1045_22.0;214.1223_38.9;215.1253_6.8;217.0971_138.8;218.101_16.8;231.1494_999.0;232.1514_133.8;233.1534_13.0;241.1319_7.8 44 60 547 547_CNP0340719 0.012611706918462326 0.7519992578366158 InChI=1S/C15H18N2O2/c1-10(2)7-14-17-9-13(19-14)8-11-3-5-12(6-4-11)15(16)18/h3-6,9-10H,7-8H2,1-2H3,(H2,16,18) 1804.0;1803.0;1729.0;1456.0;1356.0;696.0;796.0;896.0;896.0;1573.0;1703.0;1091.0;1903.0;1704.0;1191.0;1091.0;1191.0;1291.0;1704.0;1704.0;448.0;2099.0;2199.0;1355.0;1455.0;2549.0;696.0;2710.0;1324.0;2910.0;2710.0;2710.0;1224.0;1774.0;348.0;348.0;448.0;1572.0;1731.0;2167.0;1325.0;843.0 2 42.0337:[c]([C])[n];80.0484:[C]([C])[C][c]n[c];81.0328:[c]([c])c([c])[C]=O;82.066:[C]([C])([C])[C][c][n];84.0806:[C]([C])([C])[C][c][n];91.0542:[c]1[c]c([c][c][c]1)[C];92.0572:[c]1[c]c([c][c][c]1)[C];93.0586:[c]1[c]c([c][c][c]1)[C];93.0682:[c]1[c]c([c][c][c]1)[C];97.0759:[C]([C])([C])[C][c]o[c];103.0544:[c]1[c]c([c][c][c]1)[C][c];104.0588:[c]1[c][c][c][c]c1[C][N];105.0701:[c]1[c]c([c][c][c]1)[C][c];115.0552:[c]1[c]c([c][c][c]1)[C][c][c];117.0594:[c]1[c]c([c][c]c1[C][N])[C];118.0636:[c]1[c]c([c][c]c1[C][N])[C];120.0808:[c]1[c]c([c][c]c1[C][N])[C];121.0841:[c]1[c]c([c][c]c1[C][N])[C];130.0639:[c]1[c]c([c][c][c]1)[C][c][c][n];131.0491:[c]1[c]c([c][c][c]1)[C]c([c])o;133.0638:[c]1[c]c([c][c]c1C([N])=O)[C];144.0804:[c]1[c]c([c][c]c1[C][N])[C][c][c];145.0828:[c]1[c]c([c][c]c1[C][N])[C][c][c];146.0587:[c]1[c]c([c][c]c1C([N])=O)[C][c];148.0751:[c]1[c]c([c][c]c1C([N])=O)[C][c];161.1066:[c][c]c([c])[C][c]o[c][C][C]([C])[C];172.0759:[c]1[c]c([c][c][c]1)[C]c2[c]nc([C])o2;174.1269:[c][c]c([c])[C][c][c]n[c][C][C]([C])[C];175.0867:[C]([C])([C])[C]c1n[c]c([C]c([c])[c])o1;176.1439:[c][c]c([c])[C][c][c]n[c][C][C]([C])[C];186.1284:[c][c]c([c][c])[C][c][c]n[c][C][C]([C])[C];187.1341:[c][c]c([c][c])[C][c][c]n[c][C][C]([C])[C];189.1025:[c][c]c([c])[C]c1[c]nc([C][C]([C])[C])o1;203.1543:[c]1[c]c([c][c][c]1)[C]c([c])o[c][C][C]([C])[C];214.1223:[c]1[c]c([c][c][c]1)[C]c2[c]nc([C][C]([C])[C])o2;215.1253:[c]1[c]c([c][c][c]1)[C]c2[c]nc([C][C]([C])[C])o2;217.0971:[c]1[c]c([c][c]c1C([N])=O)[C]c2[c]nc([C])o2;218.101:[c]([c][c][C]c1[c]nc([C][C][C])o1)[c]C([N])=O;231.1494:[c]1[c]c([c][c]c1[C]=O)[C]c([c])o[c][C][C]([C])[C];232.1514:[c]([c][c][C]c1[c]nc([C][C]([C])[C])o1)c([c])[C][N];233.1534:[c]1[c]c([c][c]c1C([N])=O)[C][c]o[c][C][C]([C])[C];241.1319:[c]1[c]c([c][c]c1[C][N])[C]c2[c]nc([C][C]([C])[C])o2 258.136827816 CNP0177330 C15H18N2O2 42.0337:[C2H2N+H]+H+;80.0484:[C5H7N-H]+;81.0328:[C5H2O+2H]+H+;82.066:[C5H9N-H]+;84.0806:[C5H9N]+H+;91.0542:[C7H6]+H+;92.0572:[C7H6+H]+H+;93.0586:[C7H6+2H]+H+;93.0682:[C7H6+2H]+H+;97.0759:[C6H9O]+;103.0544:[C8H6]+H+;104.0588:[C7H6N]+;105.0701:[C8H6+2H]+H+;115.0552:[C9H7]+;117.0594:[C8H8N-H]+;118.0636:[C8H8N]+;120.0808:[C8H8N+H]+H+;121.0841:[C8H8N+2H]+H+;130.0639:[C9H7N]+H+;131.0491:[C9H7O]+;133.0638:[C8H8NO-H]+;144.0804:[C10H9N]+H+;145.0828:[C10H9N+H]+H+;146.0587:[C9H8NO]+;148.0751:[C9H8NO+H]+H+;161.1066:[C11H14O-H]+;172.0759:[C11H9NO]+H+;174.1269:[C12H15N]+H+;175.0867:[C11H14NO-H]+;176.1439:[C12H15N+2H]+H+;186.1284:[C13H16N]+;187.1341:[C13H16N]+H+;189.1025:[C12H15NO]+;203.1543:[C14H16O+2H]+H+;214.1223:[C14H16NO]+;215.1253:[C14H16NO]+H+;217.0971:[C12H11N2O2+H]+H+;218.101:[C12H13N2O2]+H+;231.1494:[C15H16O2+2H]+H+;232.1514:[C14H17N2O+2H]+H+;233.1534:[C14H17NO2+H]+H+;241.1319:[C15H18N2O-H]+ UHFFFAOYSA NMBKWDWGIFDCIO 455.1830342020761 42.0337_20.3;80.0484_6.9;81.0328_8.6;82.066_11.0;84.0806_115.1;91.0542_863.5;92.0572_55.9;93.0586_7.1;93.0682_11.0;97.0759_23.7;103.0544_167.6;104.0588_14.7;105.0701_10.3;115.0552_7.8;117.0594_8.1;118.0636_8.6;120.0808_355.6;121.0841_35.6;130.0639_22.0;131.0491_11.2;133.0638_8.8;144.0804_52.5;145.0828_8.5;146.0587_7.8;148.0751_13.9;161.1066_30.5;172.0759_38.9;174.1269_12.7;175.0867_13.7;176.1439_9.3;186.1284_42.3;187.1341_8.6;189.1025_287.8;203.1543_94.8;214.1223_38.9;215.1253_6.8;217.0971_138.8;218.101_16.8;231.1494_999.0;232.1514_133.8;233.1534_13.0;241.1319_7.8 42 60 547 547_CNP0177330 0.012329708060072912 0.7505129452646111 InChI=1S/C15H18N2O2/c1-3-19-15(18)17-7-6-14-12(9-17)11-8-10(2)4-5-13(11)16-14/h4-5,8,16H,3,6-7,9H2,1-2H3 958.0;1530.0;1630.0;2035.0;1225.0;1325.0;1773.0;1773.0;1630.0;753.0;1325.0;2141.0;653.0;1244.0;1629.0;1934.0;1629.0;1585.0;1685.0;1201.0;696.0;1629.0;653.0;753.0;1684.0;1584.0;1573.0;1158.0;1629.0;1325.0;1225.0;1225.0;1158.0;1684.0;2141.0;405.0;1684.0;1784.0;360.0;460.0;908.0;1201.0;1596.0;2167.0;2285.0;843.0 2 42.0337:[C]([C])[N];80.0484:[C]1[C][c][c][C][N]1;82.066:[C]1[C][c][c][C][N]1;84.0806:[C][C]c([c][C])[n];91.0542:[c]1[c]c([C])[c][c][c]1;92.0572:[c]1[c]c([C])[c][c][c]1;93.0586:[c]1[c][c][c][c]c1[n];93.0682:[c]1[c][c][c][c]c1[n];97.0759:[C]1[C]c([c][C][N]1)[n];103.0544:[C]([C])OC([N][C])=O;104.0588:[c]1[c]c([C])[c][c]c1[n];105.0701:[c][c]c([C])[c][c][c][C];115.0552:[C]([C])OC([N][C][C])=O;117.0594:[c]1[c][c][c]c2[c][c]nc12;118.0636:[C]1[C]c2c([C][N]1)[c][c]n2;120.0808:[C][C]c1c([C])[c]c([c])n1;121.0841:[C]1[C]c2c([C][N]1)[c][c]n2;125.0361:[C]1[C][c][c][C]N1C(=O)[O];125.0715:[C]1[C]c([c][C]N1[C]=O)[n];126.0396:[c]1[c][c][c]c2c([C])[c]nc12;130.0639:[c]1[c]c([C])[c]c2[c][c]nc12;131.0491:[C]1[C]c2c([C][N]1)[c]c([c])n2;144.0804:[c]1[c]c([C])[c]c2c([C])[c]nc12;145.0828:[c]1[c]c([C])[c]c2c([C])[c]nc12;146.0587:[C]1[C]c2c([C]N1[C]=O)[c][c]n2;148.0751:[C]1[C]c2c([C]N1[C]=O)[c][c]n2;153.065:[C]1[C]c([c][C]N1C(=O)O[C])[n];154.0693:[c]1[c][c][c]c2c([C])c([C][C])nc12;161.1066:[C]1[C]c2c([C][N]1)c([c][c][C])[c]n2;167.0806:[C]([C])OC(N1[C][C]c([c][C]1)[n])=O;168.0886:[C]([C])OC(N1[C][C]c([c][C]1)[n])=O;169.092:[C]([C])OC(N1[C][C]c([c][C]1)[n])=O;174.1269:[c]1[c]c([C])[c]c2c([C][N])c([C])nc12;175.0867:[C]1[C]c2c([C]N1[C]=O)c([c])c([c])n2;181.0975:[C]([C])OC([N][C][C][c]n[c][c][c])=O;187.1341:[c]1[c]c([C])[c]c2c3[C][N][C][C]c3nc12;189.1025:[C]1[C]c2c([C]N1[C]=O)c([c][c][C])[c]n2;190.1045:[C]1[C]c2c([C]N1[C]=O)c([c][c][C])[c]n2;214.1223:[c]1[c]c([C])[c]c2c3[C]N([C][C]c3nc12)[C]=O;215.1253:[c]1[c]c([C])[c]c2c3[C]N([C][C]c3nc12)[C]=O;217.0971:[c]1[c][c][c]c2c3[C]N([C][C]c3nc12)C(=O)[O];218.101:[c]1[c]c([C])[c]c2c([C][N]C(=O)O[C])[c]nc12;231.1494:[C]([C])O[C][N][C]c1c2[c]c([C])[c][c]c2nc1[C];232.1514:[C]([C])O[C]N1[C][C]c2c([C]1)c([c][c][C])c([c])n2;233.1534:[C]([C])OC(N([C][C])[C][c]c([c]c([C])[c])[c][c])=O;241.1319:[C]([C])O[C]N1[C][C]c2c([C]1)c3[c]c([C])[c][c]c3n2 258.136827816 CNP0009832 C15H18N2O2 42.0337:[C2H4N]+;80.0484:[C5H6N]+;82.066:[C5H6N+H]+H+;84.0806:[C5H7N+2H]+H+;91.0542:[C7H6]+H+;92.0572:[C7H6+H]+H+;93.0586:[C6H4N+2H]+H+;93.0682:[C6H4N+2H]+H+;97.0759:[C5H7N2+H]+H+;103.0544:[C4H7NO2+H]+H+;104.0588:[C7H7N-H]+;105.0701:[C8H8]+H+;115.0552:[C5H9NO2]+;117.0594:[C8H4N+2H]+H+;118.0636:[C7H7N2-H]+;120.0808:[C8H8N+H]+H+;121.0841:[C7H7N2+H]+H+;125.0361:[C6H6NO2]+H+;125.0715:[C6H7N2O+H]+H+;126.0396:[C9H6N-2H]+;130.0639:[C9H7N]+H+;131.0491:[C8H8N2-H]+;144.0804:[C10H9N]+H+;145.0828:[C10H9N+H]+H+;146.0587:[C8H7N2O-H]+;148.0751:[C8H7N2O]+H+;153.065:[C7H9N2O2]+;154.0693:[C11H10N-2H]+;161.1066:[C10H11N2+H]+H+;167.0806:[C8H12N2O2-H]+;168.0886:[C8H12N2O2]+;169.092:[C8H12N2O2]+H+;174.1269:[C11H11N2+2H]+H+;175.0867:[C10H9N2O+H]+H+;181.0975:[C9H12N2O2]+H+;187.1341:[C12H13N2+H]+H+;189.1025:[C11H11N2O+H]+H+;190.1045:[C11H11N2O+2H]+H+;214.1223:[C13H13N2O]+H+;215.1253:[C13H13N2O+H]+H+;217.0971:[C12H10N2O2+2H]+H+;218.101:[C12H11N2O2+2H]+H+;231.1494:[C14H16N2O+2H]+H+;232.1514:[C14H17N2O+2H]+H+;233.1534:[C14H17NO2+H]+H+;241.1319:[C15H18N2O-H]+ UHFFFAOYSA HSVKCHIAGOIUCK 454.2833733855959 42.0337_20.3;80.0484_6.9;82.066_11.0;84.0806_115.1;91.0542_863.5;92.0572_55.9;93.0586_7.1;93.0682_11.0;97.0759_23.7;103.0544_167.6;104.0588_14.7;105.0701_10.3;115.0552_7.8;117.0594_8.1;118.0636_8.6;120.0808_355.6;121.0841_35.6;125.0361_7.6;125.0715_28.8;126.0396_10.5;130.0639_22.0;131.0491_11.2;144.0804_52.5;145.0828_8.5;146.0587_7.8;148.0751_13.9;153.065_84.7;154.0693_8.8;161.1066_30.5;167.0806_16.9;168.0886_79.6;169.092_15.1;174.1269_12.7;175.0867_13.7;181.0975_11.7;187.1341_8.6;189.1025_287.8;190.1045_22.0;214.1223_38.9;215.1253_6.8;217.0971_138.8;218.101_16.8;231.1494_999.0;232.1514_133.8;233.1534_13.0;241.1319_7.8 46 60 547 547_CNP0009832 0.012365821111106585 0.7499666874326673 InChI=1S/C15H18N2O2/c18-15-13-7-11(9-17(13)8-10-5-6-10)19-14-4-2-1-3-12(14)16-15/h1-4,10-11,13H,5-9H2,(H,16,18) 1001.0;1256.0;1877.0;753.0;653.0;1073.0;1604.0;1604.0;1977.0;1378.0;1170.0;1013.0;1070.0;1170.0;1570.0;1361.0;1461.0;1213.0;1533.0;1333.0;1461.0;1361.0;1461.0;1361.0;1361.0;970.0;1001.0;765.0;1125.0;1225.0;753.0;653.0;348.0;348.0;1061.0;2032.0;1814.0;360.0 2 42.0337:[N]([C])[C];80.0484:[C]1[C][C]N([C])[C]1;81.0328:[c]([c])[c]O[C][C];82.066:[C]1[C][C]1[C][N][C];84.0806:[C]1[C][C]1[C][N][C];92.0572:[c]1[c][c]c([c][c]1)[N];93.0586:[C][C]N1[C][C][C][C]1;93.0682:[C][C]N1[C][C][C][C]1;97.0759:[c]([c])[c]O[C]([C])[C];115.0552:[C]1([C][C]([C][O])[N][C]1)[O];125.0361:[C]1([C][C](C(=[N])[O])[N][C]1)[O];125.0715:[C]1[C][C](C(=[N])[O])N([C])[C]1;126.0396:[C]1([C][C](C(=[N])[O])[N][C]1)[O];130.0639:[C]1([C][C](C(=[N])[O])[N][C]1)[O];133.0638:[c]([c])[c]c([c][c])O[C]([C])[C];139.0864:[C][C]N1[C][C][C][C]1C(=[N])[O];140.0945:[C][C]N1[C][C][C][C]1C(=[N])[O];144.0804:[C]1([C][C](C(=[N])[O])N([C])[C]1)[O];146.0587:[C]1[C][C]1[C]N2[C][C]([C][C]2[C])[O];148.0751:[C]1[C][C]1[C]N2[C][C]([C][C]2[C])[O];153.065:[C][C]N1[C][C]([C][C]1C(=[N])[O])[O];154.0693:[C][C]N1[C][C]([C][C]1C(=[N])[O])[O];167.0806:[C]([C])[C]N1[C][C]([C][C]1C(=[N])[O])[O];168.0886:[C]([C])[C]N1[C][C]([C][C]1C(=[N])[O])[O];169.092:[C]([C])[C]N1[C][C]([C][C]1C(=[N])[O])[O];172.0759:[c]1[c][c]c2c([c]1)O[C]([C][C][C]=N2)[C];175.0867:[c]1[c][c][c]c([c]1)O[C]2[C][C]N([C])[C]2;181.0975:[C]1[C][C]1[C]N2[C][C]([C][C]2C(=[N])[O])[O];189.1025:[c]1[c][c]c([c][c]1)N=C([C]2[C][C][C][N]2)[O];190.1045:[c]1[c][c]c([c][c]1)N=C([C]2[C][C][C][N]2)[O];214.1223:[c]1[c][c][c]c([c]1)O[C]2[C][C]N([C][C]3[C][C]3)[C]2;215.1253:[c]1[c][c][c]c([c]1)O[C]2[C][C]N([C][C]3[C][C]3)[C]2;217.0971:[c]1[c][c]c2c([c]1)O[C]3[C][C](C(=N2)[O])N([C])[C]3;218.101:[c]1[c][c]c2c([c]1)O[C]3[C][C](C(=N2)[O])N([C])[C]3;231.1494:[c]1[c][c]c(c([c]1)O[C]2[C][C]N([C][C]3[C][C]3)[C]2)[N];232.1514:[c]([c][c][c]N=C([C]1[C][C][C]N1[C][C]([C])[C])[O])[c];233.1534:[c]1[c][c][c]c([c]1)O[C]2[C][C]([C][O])N([C][C][C])[C]2;241.1319:[c]1[c][c]c2c([c]1)O[C]3[C][C]([C]=N2)N([C][C]4[C][C]4)[C]3 258.136827816 CNP0196921 C15H18N2O2 42.0337:[C2H4N]+;80.0484:[C5H8N-2H]+;81.0328:[C5H5O]+;82.066:[C5H9N-H]+;84.0806:[C5H9N]+H+;92.0572:[C6H4N+H]+H+;93.0586:[C6H9N-2H]+;93.0682:[C6H9N-2H]+;97.0759:[C6H7O+H]+H+;115.0552:[C5H7NO2+H]+H+;125.0361:[C5H7N2O2-2H]+;125.0715:[C6H9N2O]+;126.0396:[C5H7N2O2-H]+;130.0639:[C5H7N2O2+2H]+H+;133.0638:[C9H9O]+;139.0864:[C7H10N2O]+H+;140.0945:[C7H10N2O+H]+H+;144.0804:[C6H9N2O2+2H]+H+;146.0587:[C9H10NO-2H]+;148.0751:[C9H10NO]+;153.065:[C7H10N2O2-H]+;154.0693:[C7H10N2O2]+;167.0806:[C8H12N2O2-H]+;168.0886:[C8H12N2O2]+;169.092:[C8H12N2O2]+H+;172.0759:[C11H9NO]+H+;175.0867:[C11H12NO]+H+;181.0975:[C9H14N2O2-H]+;189.1025:[C11H11N2O+H]+H+;190.1045:[C11H11N2O+2H]+H+;214.1223:[C14H17NO-H]+;215.1253:[C14H17NO]+;217.0971:[C12H13N2O2]+;218.101:[C12H13N2O2]+H+;231.1494:[C14H17N2O+H]+H+;232.1514:[C14H18N2O+H]+H+;233.1534:[C14H16NO2+2H]+H+;241.1319:[C15H16N2O]+H+ UHFFFAOYSA PVMMOLYBCVNOQN 453.9527250574098 42.0337_20.3;80.0484_6.9;81.0328_8.6;82.066_11.0;84.0806_115.1;92.0572_55.9;93.0586_7.1;93.0682_11.0;97.0759_23.7;115.0552_7.8;125.0361_7.6;125.0715_28.8;126.0396_10.5;130.0639_22.0;133.0638_8.8;139.0864_22.0;140.0945_33.9;144.0804_52.5;146.0587_7.8;148.0751_13.9;153.065_84.7;154.0693_8.8;167.0806_16.9;168.0886_79.6;169.092_15.1;172.0759_38.9;175.0867_13.7;181.0975_11.7;189.1025_287.8;190.1045_22.0;214.1223_38.9;215.1253_6.8;217.0971_138.8;218.101_16.8;231.1494_999.0;232.1514_133.8;233.1534_13.0;241.1319_7.8 38 60 547 547_CNP0196921 0.012266454081658435 0.7481386929325435 InChI=1S/C15H18N2O2/c1-3-10(2)13-15(19)16-12(14(18)17-13)9-11-7-5-4-6-8-11/h4-10,13H,3H2,1-2H3,(H,16,19)(H,17,18) 1509.0;2385.0;2242.0;961.0;612.0;712.0;1170.0;1170.0;1366.0;1266.0;653.0;753.0;1409.0;961.0;1061.0;696.0;796.0;1170.0;918.0;1018.0;1013.0;1113.0;1201.0;610.0;1172.0;696.0;796.0;696.0;612.0;612.0;1509.0;348.0;1201.0;1684.0;753.0;653.0;896.0;1324.0;1061.0;2242.0;360.0 2 42.0337:[C](=[C])[N];80.0484:[c]([c])[c][C]=[C][N];81.0328:[c]([c])[C]=[C][C][O];84.0806:[C]([C])[C]([C])[C][N];91.0542:[c]1[c][c][c]c([c]1)[C];92.0572:[c]1[c][c][c]c([c]1)[C];93.0586:[C]([C])[C]([C])[C][C]=[N];93.0682:[C]([C])[C]([C])[C][C]=[N];97.0393:[C]([C])[C](C(=[N])[O])[N];98.0476:[C]([C])[C](C(=[N])[O])[N];103.0544:[c]1[c][c][c]c([c]1)[C]=[C];104.0588:[c]1[c][c][c]c([c]1)[C]=[C];115.0552:[C]([C])[C]([C][O])N=[C][O];117.0594:[c]1[c][c][c]c([c]1)[C]=[C][N];118.0636:[c]1[c][c][c]c([c]1)[C]=[C][N];125.0361:C1(=[C])C(=N[C]C(=N1)[O])[O];126.0396:C1(=[C])C(=N[C]C(=N1)[O])[O];130.0639:[c]1[c][c][c]c([c]1)[C]=[C][C]=[N];131.0491:[c]1[c][c][c]c([c]1)[C]=[C][C][O];133.0638:[c]1[c][c][c]c([c]1)[C]=[C][C][O];139.0864:[C]([C])[C]([C])[C](C(=[N])[O])N=[C];140.0945:[C]([C])[C]([C])[C](C(=[N])[O])N=[C];144.0804:[C]([C])([C])[C](C(=[N])[O])N=[C][O];146.0587:[c]1[c][c][c]c([c]1)[C]=[C]C(=[N])[O];148.0751:[C]([C])[C]([C])[C]1C(=N[C][C]=N1)[O];153.065:[C]([C])[C]1C(=NC(=[C])C(=N1)[O])[O];154.0693:[C]([C])[C]1C(=NC(=[C])C(=N1)[O])[O];167.0806:[C]([C])([C])[C]1C(=NC(=[C])C(=N1)[O])[O];168.0886:[C]([C])[C]([C])[C]1C(=N[C]C(=N1)[O])[O];169.092:[C]([C])[C]([C])[C]1C(=N[C]C(=N1)[O])[O];175.0867:[c]1[c][c][c]c([c]1)[C]=[C]N=C([C][N])[O];181.0975:[C]([C])[C]([C])[C]1C(=NC(=[C])C(=N1)[O])[O];189.1025:[c]1[c][c][c]c([c]1)[C]=[C]N=C([C][C][C])[O];190.1045:[C]([C])[C]([C])[C]1C(=NC(=[C][c][c])[C]=N1)[O];214.1223:[C]([C])[C]([C])[C]C(=N[C]=[C]c1[c][c][c][c][c]1)[O];215.1253:[C]([C])[C]([C])[C]C(=N[C]=[C]c1[c][c][c][c][c]1)[O];217.0971:[c]1[c][c][c]c([c]1)[C]=C2C(=N[C]([C])C(=N2)[O])[O];218.101:[C]([C])[C]([C])[C]1C(=NC(=[C][c][c][c])C(=N1)[O])[O];231.1494:[C]([C])[C]([C])[C](C(=N[C]=[C]c1[c][c][c][c][c]1)[O])[N];233.1534:[C]([C])[C]([C])[C]([C][O])N=C([C]=[C]c([c][c])[c][c])[O];241.1319:[C]([C])[C]([C])[C]1C(=NC(=[C]c2[c][c][c][c][c]2)[C]=N1)[O] 258.136827816 CNP0121139 C15H18N2O2 42.0337:[C2HN+2H]+H+;80.0484:[C5H3N+2H]+H+;81.0328:[C5H3O+H]+H+;84.0806:[C5H10N]+;91.0542:[C7H6]+H+;92.0572:[C7H6+H]+H+;93.0586:[C6H9N-2H]+;93.0682:[C6H9N-2H]+;97.0393:[C4H6N2O-H]+;98.0476:[C4H6N2O]+;103.0544:[C8H6]+H+;104.0588:[C8H6+H]+H+;115.0552:[C5H7NO2+H]+H+;117.0594:[C8H6N]+H+;118.0636:[C8H6N+H]+H+;125.0361:[C5H4N2O2]+H+;126.0396:[C5H4N2O2+H]+H+;130.0639:[C9H5N+2H]+H+;131.0491:[C9H7O]+;133.0638:[C9H7O+H]+H+;139.0864:[C7H10N2O]+H+;140.0945:[C7H10N2O+H]+H+;144.0804:[C6H9N2O2+2H]+H+;146.0587:[C9H7NO]+H+;148.0751:[C8H10N2O-2H]+;153.065:[C7H8N2O2]+H+;154.0693:[C7H8N2O2+H]+H+;167.0806:[C8H10N2O2]+H+;168.0886:[C8H12N2O2]+;169.092:[C8H12N2O2]+H+;175.0867:[C10H8N2O+2H]+H+;181.0975:[C9H13N2O2]+;189.1025:[C12H12NO+2H]+H+;190.1045:[C11H12N2O+H]+H+;214.1223:[C14H17NO-H]+;215.1253:[C14H17NO]+;217.0971:[C12H10N2O2+2H]+H+;218.101:[C12H15N2O2-H]+;231.1494:[C14H17N2O+H]+H+;233.1534:[C14H17NO2+H]+H+;241.1319:[C15H16N2O]+H+ UHFFFAOYSA GDIPYEGXOVHMRG 452.8462451315322 42.0337_20.3;80.0484_6.9;81.0328_8.6;84.0806_115.1;91.0542_863.5;92.0572_55.9;93.0586_7.1;93.0682_11.0;97.0393_67.7;98.0476_13.0;103.0544_167.6;104.0588_14.7;115.0552_7.8;117.0594_8.1;118.0636_8.6;125.0361_7.6;126.0396_10.5;130.0639_22.0;131.0491_11.2;133.0638_8.8;139.0864_22.0;140.0945_33.9;144.0804_52.5;146.0587_7.8;148.0751_13.9;153.065_84.7;154.0693_8.8;167.0806_16.9;168.0886_79.6;169.092_15.1;175.0867_13.7;181.0975_11.7;189.1025_287.8;190.1045_22.0;214.1223_38.9;215.1253_6.8;217.0971_138.8;218.101_16.8;231.1494_999.0;233.1534_13.0;241.1319_7.8 41 60 547 547_CNP0121139 0.01222940278432536 0.7467809792598776 InChI=1S/C15H18N2O2/c1-15(2)13-10(8-12(17-15)14(18)19-3)9-6-4-5-7-11(9)16-13/h4-7,12,16-17H,8H2,1-3H3 1001.0;2120.0;1244.0;1044.0;2184.0;1225.0;1325.0;1325.0;2241.0;2141.0;2141.0;753.0;1920.0;1044.0;796.0;1877.0;1877.0;1773.0;2141.0;2241.0;696.0;2077.0;1785.0;1101.0;1201.0;1785.0;1201.0;1572.0;1573.0;1573.0;1673.0;1213.0;753.0;1584.0;1325.0;1058.0;653.0;1684.0;1784.0;908.0;1256.0;653.0;753.0;1639.0;2167.0;2034.0;843.0 2 42.0337:[C]([C])[N];80.0484:c1([C])[c][c]n[c]1;82.066:[C]([C])[N][C]([C])[C];84.0806:[C]([C])[N][C]([C])[C];91.0542:[c]([c][c][c][c][C])[c];92.0572:[c]1[c][c][c]c([c]1)[n];93.0586:[c]1[c][c][c]c([c]1)[n];93.0682:[c]1[c][c][c]c([c]1)[n];97.0393:[c][C][C]C(=O)O[C];97.0759:C([C])([C])([c]n[c])[N];98.0476:[c][C][C]C(=O)O[C];103.0544:[C]([C])(C(=O)O[C])[N];104.0588:[c]([c])c1[c]c([C])[c]n1;115.0552:C([C][N][C][C])(=O)O[C];117.0594:[c]1[c][c]c2[c][c]nc2[c]1;118.0636:[c]1[c]c([c])nc1[C]([C])[C];120.0808:c1([C])[c][c]nc1[C]([C])[C];121.0841:[c]1[C][C][N]C([C])([C])c1[n];125.0361:[c]([C][C](C(=O)O[C])[N])[c];125.0715:[c]([c])[c][C][C]C(=O)O[C];130.0639:[c]1[c][c]c2c([C])[c]nc2[c]1;131.0491:[c]1[c]c([c])nc1C([C])([C])[N];133.0638:[c]1[C][C]([C]=O)[N]C([C])([C])[c]1;144.0804:[c]1[c][c]c2c([C][C])[c]nc2[c]1;145.0828:[c]1[c][c]c2c([C][C])[c]nc2[c]1;148.0751:[c]1[C][C]([C]=O)[N]C([C])([C])c1[n];154.0693:[c]1[c][c]c2c([C])c([C][C])nc2[c]1;161.1066:c1([c])c2[C][C][N]C([C])([C])c2n[c]1;167.0806:[c]1[C][C](C(=O)O[C])[N][C]([C])c1[n];168.0886:[c]1[C][C](C(=O)O[C])[N][C]([C])c1[n];169.092:[c]1[C][C](C(=O)O[C])[N][C]([C])c1[n];172.0759:[c]1[c][c]c2c([C][C][C]=O)[c]nc2[c]1;174.1269:[c]1[c][c]c2[c]c(C([C])([C])[N])nc2[c]1;175.0867:c12[C][C]([C]=O)[N]C([C])([C])c1n[c][c]2;181.0975:[c]1[C][C](C(=O)O[C])[N]C([C])([C])c1[n];186.1284:[c]1[c][c]c2c([C][C])c([C]([C])[C])nc2[c]1;187.1341:[c]1[c][c]c2c([C])c(C([C])([C])[N])nc2[c]1;189.1025:c1([c])c2[C][C]([C]=O)[N]C([C])([C])c2n[c]1;190.1045:c1([c])c2[C][C]([C]=O)[N]C([C])([C])c2n[c]1;214.1223:[c]1[c][c]c2c3[C][C]([C]=O)[N][C]([C])c3nc2[c]1;215.1253:[c]1[c][c]c2[c]c(C([C])([C])[N][C][C]=O)nc2[c]1;217.0971:[c]1[c][c]c2c([C][C](C(=O)O[C])[N])[c]nc2[c]1;218.101:[c]1[c][c]c2c([C][C](C(=O)O[C])[N])[c]nc2[c]1;231.1494:[c]1[c][c]c2[c]c(C([C])([C])[N][C][C]O[C])nc2[c]1;232.1514:[c]([c])c1c([c])c2[C][C]([C]O[C])[N]C([C])([C])c2n1;233.1534:[c]([c])c1c([c])c([C][C]C(=O)O[C])c([C]([C])[C])n1;241.1319:[c]1[c][c]c2c3[C][C]([C]O[C])[N]C([C])([C])c3nc2[c]1 258.136827816 CNP0373609 C15H18N2O2 42.0337:[C2H4N]+;80.0484:[C5H3N+2H]+H+;82.066:[C5H10N-2H]+;84.0806:[C5H10N]+;91.0542:[C7H6]+H+;92.0572:[C6H5N]+H+;93.0586:[C6H5N+H]+H+;93.0682:[C6H5N+H]+H+;97.0393:[C5H6O2-H]+;97.0759:[C5H8N2]+H+;98.0476:[C5H6O2]+;103.0544:[C4H7NO2+H]+H+;104.0588:[C7H5N]+H+;115.0552:[C5H8NO2]+H+;117.0594:[C8H5N+H]+H+;118.0636:[C8H8N]+;120.0808:[C8H9N]+H+;121.0841:[C7H11N2-2H]+;125.0361:[C6H7NO2]+;125.0715:[C7H7O2+H]+H+;130.0639:[C9H7N]+H+;131.0491:[C8H9N2-2H]+;133.0638:[C8H9NO-2H]+;144.0804:[C10H8N+H]+H+;145.0828:[C10H8N+2H]+H+;148.0751:[C8H10N2O-2H]+;154.0693:[C11H10N-2H]+;161.1066:[C10H12N2]+H+;167.0806:[C8H11N2O2]+;168.0886:[C8H11N2O2]+H+;169.092:[C8H11N2O2+H]+H+;172.0759:[C11H7NO+2H]+H+;174.1269:[C11H12N2+H]+H+;175.0867:[C10H10N2O]+H+;181.0975:[C9H14N2O2-H]+;186.1284:[C13H14N+H]+H+;187.1341:[C12H14N2]+H+;189.1025:[C11H11N2O+H]+H+;190.1045:[C11H11N2O+2H]+H+;214.1223:[C13H11N2O+2H]+H+;215.1253:[C13H12N2O+2H]+H+;217.0971:[C12H12N2O2]+H+;218.101:[C12H12N2O2+H]+H+;231.1494:[C14H16N2O+2H]+H+;232.1514:[C14H17N2O+2H]+H+;233.1534:[C14H16NO2+2H]+H+;241.1319:[C15H18N2O-H]+ UHFFFAOYSA BCECOYNVQCXLBN 452.0244248668692 42.0337_20.3;80.0484_6.9;82.066_11.0;84.0806_115.1;91.0542_863.5;92.0572_55.9;93.0586_7.1;93.0682_11.0;97.0393_67.7;97.0759_23.7;98.0476_13.0;103.0544_167.6;104.0588_14.7;115.0552_7.8;117.0594_8.1;118.0636_8.6;120.0808_355.6;121.0841_35.6;125.0361_7.6;125.0715_28.8;130.0639_22.0;131.0491_11.2;133.0638_8.8;144.0804_52.5;145.0828_8.5;148.0751_13.9;154.0693_8.8;161.1066_30.5;167.0806_16.9;168.0886_79.6;169.092_15.1;172.0759_38.9;174.1269_12.7;175.0867_13.7;181.0975_11.7;186.1284_42.3;187.1341_8.6;189.1025_287.8;190.1045_22.0;214.1223_38.9;215.1253_6.8;217.0971_138.8;218.101_16.8;231.1494_999.0;232.1514_133.8;233.1534_13.0;241.1319_7.8 47 60 547 547_CNP0373609 0.012530995829627137 0.7209862073727449 InChI=1S/C15H18N2O2/c1-2-3-9-19-11-6-7-13-12(10-11)15(18)17-8-4-5-14(17)16-13/h6-7,10H,2-5,8-9H2,1H3 1570.0;1704.0;1572.0;1804.0;1521.0;1834.0;1834.0;1349.0;1324.0;1449.0;1967.0;1877.0;2067.0;1201.0;1001.0;1877.0;1977.0;1877.0;1213.0;1224.0;1353.0;1278.0;710.0;1877.0;1101.0;1201.0;1091.0;1001.0;448.0;753.0;653.0;753.0;1570.0;843.0 2 42.0337:[C]([C])[n];80.0484:[C]1[C][C]n([c]1)[c];81.0328:[c][c]c([c])O[C];82.066:[C]1[C][C]n([c]1)[c];92.0572:[c]1[c][c][c][c]c1[n];93.0586:[C]([C][C])[c]n[c][c];93.0682:[C]([C][C])[c]n[c][c];97.0393:c([C])([n])n([C])c=O;97.0759:[C]([C])[C][C]O[c][c];98.0476:c([C])([n])n([C])c=O;118.0636:[C]1[C][C]n2c1n[c][c][c]2;121.0841:[c]([c])[c]nc([C])n[C][C];130.0639:[C]1[C][C]n2c1nc([c])[c][c]2;131.0491:[C]([C])[C]Oc1[c][c][c][c][c]1;133.0638:[C]([C])[C]Oc1[c][c][c][c][c]1;139.0864:[C]([C])[C][C]O[c][c][c]c=O;140.0945:[C]([C])[C][C]O[c][c][c]c=O;145.0828:[C]1[C][C]nc1nc([c][c])[c][c];146.0587:[c]1[c][c][c]c2c1n[c]nc2=O;148.0751:[C]1[C][C]n2c1nc([c])[c]c2=O;161.1066:[C]([C])[C][C]Oc1[c][c][c]c([c]1)[c];172.0759:[C]1[C][C]n([c]1)c(c2[c][c][c][c][c]2)=O;175.0867:[C]([C])[C][C]Oc1[c][c][c]c([c]1)c=O;181.0975:[C]([C])[C][C]O[c][c][c]c(n[C][C])=O;189.1025:[C]1[C][C]nc1nc2[c][c]c([c][c]2)O[C];190.1045:[C]1[C][C]nc1nc2[c][c]c([c][c]2)O[C];214.1223:[C]1[C][C]n2c1nc3[c][c]c([c]c3[c]2)O[C][C];215.1253:[C]([C])[C]Oc1[c][c]c([c][c]1)nc2[C][C][C]n2;217.0971:[C]1[C][C]n2c1nc3[c][c]c([c]c3c2=O)O[C];218.101:[C]([C])[C][C]Oc1[c][c]c2c([c]1)c(n[c]n2)=O;231.1494:[C]([C])[C][C]Oc1[c][c]c([c][c]1)nc2[C][C][C]n2;232.1514:[C]([C])[C][C]Oc1[c][c]c([c][c]1)nc2[C][C][C]n2;233.1534:[C]([C])[C][C]Oc([c])[c]c([c][c])c(n[C][C][C])=O;241.1319:[C]([C])[C][C]Oc1[c][c]c2c([c]1)[c]n3[C][C][C]c3n2 258.136827816 CNP0394100 C15H18N2O2 42.0337:[C2H4N]+;80.0484:[C5H6N]+;81.0328:[C5H5O]+;82.066:[C5H6N+H]+H+;92.0572:[C6H3N+2H]+H+;93.0586:[C6H7N]+;93.0682:[C6H7N]+;97.0393:[C4H4N2O]+H+;97.0759:[C6H10O-H]+;98.0476:[C4H4N2O+H]+H+;118.0636:[C7H6N2]+;121.0841:[C7H8N2]+H+;130.0639:[C8H7N2-H]+;131.0491:[C9H9O-2H]+;133.0638:[C9H9O]+;139.0864:[C8H10O2]+H+;140.0945:[C8H10O2+H]+H+;145.0828:[C9H9N2]+;146.0587:[C8H3N2O+2H]+H+;148.0751:[C8H7N2O]+H+;161.1066:[C11H12O]+H+;172.0759:[C11H9NO]+H+;175.0867:[C11H12O2-H]+;181.0975:[C10H14NO2]+H+;189.1025:[C11H11N2O+H]+H+;190.1045:[C11H11N2O+2H]+H+;214.1223:[C13H13N2O]+H+;215.1253:[C13H15N2O]+;217.0971:[C12H11N2O2+H]+H+;218.101:[C12H12N2O2+H]+H+;231.1494:[C14H18N2O]+H+;232.1514:[C14H18N2O+H]+H+;233.1534:[C14H18NO2]+H+;241.1319:[C15H18N2O-H]+ UHFFFAOYSA QSYSLJQPGUEELP 436.4109220451862 42.0337_20.3;80.0484_6.9;81.0328_8.6;82.066_11.0;92.0572_55.9;93.0586_7.1;93.0682_11.0;97.0393_67.7;97.0759_23.7;98.0476_13.0;118.0636_8.6;121.0841_35.6;130.0639_22.0;131.0491_11.2;133.0638_8.8;139.0864_22.0;140.0945_33.9;145.0828_8.5;146.0587_7.8;148.0751_13.9;161.1066_30.5;172.0759_38.9;175.0867_13.7;181.0975_11.7;189.1025_287.8;190.1045_22.0;214.1223_38.9;215.1253_6.8;217.0971_138.8;218.101_16.8;231.1494_999.0;232.1514_133.8;233.1534_13.0;241.1319_7.8 34 60 547 547_CNP0394100 0.012214879022805228 0.7070135547922943 InChI=1S/C15H18N2O2/c1-12(9-10-14-8-5-11-19-14)16-15(18)17-13-6-3-2-4-7-13/h2-8,11-12H,9-10H2,1H3,(H2,16,17,18) 961.0;1529.0;348.0;1729.0;2068.0;305.0;305.0;305.0;1529.0;448.0;853.0;973.0;1991.0;665.0;2199.0;2099.0;1860.0;1572.0;1572.0;1572.0;1760.0;708.0;765.0;665.0;1729.0;1629.0;808.0;653.0;753.0;853.0;708.0;796.0;305.0;1815.0;1584.0;448.0;1584.0;1455.0;1572.0;1324.0;1455.0;2910.0;360.0 2 42.0337:[C]([C])[N];80.0484:[c]([c])c([c][c])[N];81.0328:[c]1[c][c]oc1[C];82.066:[c]([c])c([c][c])[N];84.0806:[C]([C][C]([C])[N])[c];92.0572:[c]1[c][c][c]c([c]1)[N];93.0586:[c]1[c][c][c]c([c]1)[N];93.0682:[c]1[c][c][c]c([c]1)[N];97.0393:[c]([c])[c][N]C(=[N])[O];97.0759:[c]1[c][c]oc1[C][C];98.0476:[C]([C])([C])N=C([N])[O];104.0588:[c]1[c][c][c]c([c]1)[N][C];105.0701:[c]([c][c])[c][C][C][C][C];118.0636:[c]1[c][c][c]c([c]1)[N][C]=[N];120.0808:[c]([c][c])[c][C][C][C]([C])[N];121.0841:[c]([c][c])[c][C][C][C]([C])[N];125.0361:[C]([C][C]([C])N=[C][O])[c]o;125.0715:[c]([c])[c][N]C(=N[C][C])[O];139.0864:[c]([c])[c][N]C(=N[C]([C])[C])[O];140.0945:[C][C][C]([C])N=C([N][c][c])[O];144.0804:[C]([C][C]([C])N=C([N])[O])[c]o;145.0828:[c]1[c][c][c]c([c]1)[N][C]=N[C][C];146.0587:[c]1[c][c]oc1[C][C][C]([C])N=[C];148.0751:[c]1[c][c]oc1[C][C][C]([C])N=[C];153.065:[C]([C][C]([C])N=C([N])[O])[c]o[c];154.0693:[C]([C][C]([C])N=C([N])[O])[c]o[c];161.1066:[c]1[c][c][c]c([c]1)[N][C]=N[C]([C])[C];167.0806:[c]1[c][c]oc1[C][C][C]N=C([N])[O];168.0886:[c]1[c][c]oc1[C][C][C]N=C([N])[O];169.092:[c]1[c][c]oc1[C][C][C]N=C([N])[O];174.1269:[c]1[c][c][c]c([c]1)[N][C]=N[C]([C])[C][C];175.0867:[c]1[c][c][c]c([c]1)[N]C(=N[C][C][C])[O];181.0975:[c]1[c][c]oc1[C][C][C]([C])N=C([N])[O];187.1341:[c]1[c][c][c]c([c]1)[N][C]=N[C]([C])[C][C][c];189.1025:[c]1[c][c]oc1[C][C][C]([C])N=[C][N][c][c];190.1045:[c]1[c][c][c]c([c]1)[N]C(=N[C]([C])[C][C])[O];214.1223:[c]([c])c([c])[N][C]=N[C]([C])[C][C]c1[c][c][c]o1;215.1253:[c]1[c][c][c]c([c]1)[N]C(=N[C]([C])[C][C][c][c])[O];217.0971:[c]([c])c([c])[N]C(=N[C][C][C]c1[c][c][c]o1)[O];218.101:[c]([c])[c][N]C(=N[C]([C])[C][C]c1[c][c][c]o1)[O];231.1494:[c]1[c][c][c]c([c]1)[N]C(=N[C]([C])[C][C][c][c][c])[O];232.1514:[c]([c])c([c][c])[N]C(=N[C]([C])[C][C][c][c][c][c])[O];241.1319:[c]1[c][c][c]c([c]1)[N][C]=N[C]([C])[C][C]c2[c][c][c]o2 258.136827816 CNP0142164 C15H18N2O2 42.0337:[C2H4N]+;80.0484:[C5H5N]+H+;81.0328:[C5H5O]+;82.066:[C5H5N+2H]+H+;84.0806:[C5H8N+H]+H+;92.0572:[C6H6N]+;93.0586:[C6H6N]+H+;93.0682:[C6H6N]+H+;97.0393:[C4H4N2O]+H+;97.0759:[C6H7O+H]+H+;98.0476:[C4H8N2O-2H]+;104.0588:[C7H5N]+H+;105.0701:[C8H11-2H]+;118.0636:[C7H5N2]+H+;120.0808:[C8H11N-H]+;121.0841:[C8H11N]+;125.0361:[C6H9NO2-2H]+;125.0715:[C6H8N2O]+H+;139.0864:[C7H10N2O]+H+;140.0945:[C7H11N2O]+H+;144.0804:[C6H10N2O2+H]+H+;145.0828:[C9H9N2]+;146.0587:[C9H9NO-H]+;148.0751:[C9H9NO]+H+;153.065:[C7H11N2O2-2H]+;154.0693:[C7H11N2O2-H]+;161.1066:[C10H11N2+H]+H+;167.0806:[C8H10N2O2]+H+;168.0886:[C8H10N2O2+H]+H+;169.092:[C8H10N2O2+2H]+H+;174.1269:[C11H13N2]+H+;175.0867:[C10H12N2O-H]+;181.0975:[C9H13N2O2]+;187.1341:[C12H13N2+H]+H+;189.1025:[C11H12N2O]+H+;190.1045:[C11H15N2O-H]+;214.1223:[C13H14N2O]+;215.1253:[C13H16N2O-H]+;217.0971:[C12H13N2O2]+;218.101:[C12H15N2O2-H]+;231.1494:[C14H17N2O+H]+H+;232.1514:[C14H17N2O+2H]+H+;241.1319:[C15H16N2O]+H+ UHFFFAOYSA MQNYJPKFAIIBIA 427.953314765469 42.0337_20.3;80.0484_6.9;81.0328_8.6;82.066_11.0;84.0806_115.1;92.0572_55.9;93.0586_7.1;93.0682_11.0;97.0393_67.7;97.0759_23.7;98.0476_13.0;104.0588_14.7;105.0701_10.3;118.0636_8.6;120.0808_355.6;121.0841_35.6;125.0361_7.6;125.0715_28.8;139.0864_22.0;140.0945_33.9;144.0804_52.5;145.0828_8.5;146.0587_7.8;148.0751_13.9;153.065_84.7;154.0693_8.8;161.1066_30.5;167.0806_16.9;168.0886_79.6;169.092_15.1;174.1269_12.7;175.0867_13.7;181.0975_11.7;187.1341_8.6;189.1025_287.8;190.1045_22.0;214.1223_38.9;215.1253_6.8;217.0971_138.8;218.101_16.8;231.1494_999.0;232.1514_133.8;241.1319_7.8 43 60 547 547_CNP0142164 0.01199064329776325 0.7060701981458736 InChI=1S/C15H18N2O2/c1-15(2,19)14(18)8-10-3-4-13-12(7-10)11(5-6-16)9-17-13/h3-4,7,9,14,17-19H,5,8H2,1-2H3 448.0;1672.0;1672.0;1936.0;1673.0;1572.0;1672.0;1672.0;1584.0;1772.0;1572.0;796.0;896.0;1772.0;2648.0;1773.0;1672.0;1673.0;696.0;1224.0;1673.0;1572.0;1324.0;696.0;796.0;1672.0;1572.0;1438.0;1338.0;1585.0;796.0;796.0;1773.0;1584.0;1573.0;708.0;708.0;448.0;1572.0;2216.0;2316.0;348.0;360.0 2 42.0337:C([C])#N;80.0484:c1([C])[c]n[c][c]1;81.0328:c([c])([c])[C][C][O];91.0295:C([C][c][c]n[c])#N;91.0542:[c]1[c]c([c][c][c]1)[C];92.0572:c1([C])[c]n[c]c1[c];93.0586:c1([C])[c]n[c]c1[c];93.0682:c1([C])[c]n[c]c1[c];97.0759:[c][C][C]C([C])([C])[O];98.0476:[c][C][C]([C]([C])[O])[O];104.0588:[c]([c])c1[c]c([C])[c]n1;117.0594:[c]1[c][c][c]c2[c][c]nc12;118.0636:[c]1[c][c][c]c2[c][c]nc12;120.0808:[c]([c])c1c([c])c([C])[c]n1;121.0841:[c]([c])[c]n[c][c][C]C#N;125.0361:[c]1[c][c][c]c([c][C]C#N)[c]1;125.0715:c([c])([c])[C][C]([C]([C])[O])[O];126.0396:[c]1[c][c][c]c([c][C]C#N)[c]1;130.0639:[c]1[c][c][c]c2c([C])[c]nc12;131.0491:C([C]c1[c]nc([c])c1[c])#N;133.0638:[c]1[c]c([c][c]c1[n])[C][C][O];139.0864:[c][c]c([c])[C][C]([C]([C])[O])[O];140.0945:c([c])([c])[C][C](C([C])([C])[O])[O];144.0804:[c]1[c]c([c]c2c([C])[c]nc12)[C];145.0828:[c]1[c]c([c]c2c([C])[c]nc12)[C];146.0587:[c]1[c]c([c][c]c1n[c])[C][C][O];148.0751:[c]1[c]c([c][c]c1n[c])[C][C][O];153.065:[c]1[c]c([c]c2c([C][C])[c]nc12)[C];154.0693:[c]1[c]c([c]c2c([C][C])[c]nc12)[C];161.1066:[c]1[c]c([c][c][c]1)[C][C]C([C])([C])[O];172.0759:[c]1[c]c([c]c2c([C])[c]nc12)[C][C][O];175.0867:[c]1[c]c([c]c2c([C])[c]nc12)[C][C][O];181.0975:[c]1[c]c([c][c]c1[n])[C][C]([C]([C])[O])[O];189.1025:[c]1[c]c([c][c]c1n[c])[C][C]C([C])([C])[O];190.1045:[c]1[c]c([c]c([c])[c]1)[C][C](C([C])([C])[O])[O];214.1223:[c]1[c]c([c]c2c([C])[c]nc12)[C][C]C([C])([C])[O];215.1253:[c]1[c]c([c]c2c([C])[c]nc12)[C][C]C([C])([C])[O];217.0971:[c]1[c]c([c]c2[c][c]nc12)[C][C](C([C])([C])[O])[O];218.101:C([C]c1[c]n[c]c1[c][c][C][C]([C]([C])[O])[O])#N;231.1494:[c]1[c]c([c]c(c([C][C])[c])[c]1)[C][C](C([C])([C])[O])[O];232.1514:[c]1[c]c([c]c(c([C][C])[c])[c]1)[C][C](C([C])([C])[O])[O];233.1534:[c]1[c]c([c]c2c([C])[c]nc12)[C][C](C([C])([C])[O])[O];241.1319:[c]1[c]c([c]c2c([C]C#N)[c]nc12)[C][C]C([C])([C])[O] 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2 42.0337:[c]([C])[n];82.066:[c]([C][C]([C])[C])[n];84.0806:[c]([C][C]([C])[C])[n];91.0295:[c]([c][c][c][n])C#N;92.0572:[c]([C])[c][C][C]([C])[C];93.0586:[c]([C])[c][C][C]([C])[C];93.0682:[c]([C])[c][C][C]([C])[C];97.0393:[c](C#N)c([n])O[C];97.0759:[c]([c])[C]O[C]([C])[C];105.0701:c([c])([C])[c][C][C]([C])[C];118.0636:c1([c][c]c([C])n[c]1)C#N;120.0808:c([c])([C])c([C][C]([C])[C])[n];121.0841:c([c])([C])c([C][C]([C])[C])[n];130.0639:c1([c]c([C])c([C])n[c]1)C#N;131.0491:c1([c]c([C])c([C])n[c]1)C#N;133.0638:C(=[C])([C])[C]O[c]c([c])C#N;144.0804:[c]([c]c([C])[c][C][C]([C])[C])C#N;145.0828:[c]([c]c([C])[c][C][C]([C])[C])C#N;146.0587:c1([c][c]c([C])nc1O[C])C#N;148.0751:C(=[C])([C])[C]Oc1[c][c][c][c]n1;161.1066:[c]([c]c([C])c([C][C]([C])[C])[n])C#N;172.0759:C(=[C])([C])[C]Oc1[c][c]c([C])c([C])n1;174.1269:c1([c]c([C])c([C][C]([C])[C])n[c]1)C#N;175.0867:c1([c]c2[C]O[C]([C])[C]c2n[c]1)C#N;181.0975:C(=[C])([C])[C]O[c]n[c][C]C([C])([C])[O];189.1025:c1([c]c2[C]OC([C])([C])[C]c2n[c]1)C#N;190.1045:c1([c][c]c([C][C]([C])[C])nc1O[C])C#N;214.1223:[C](=[C])[C]Oc1c([c][c]c([C][C]([C])[C])n1)C#N;215.1253:[C](=[C])[C]Oc1c([c][c]c([C][C]([C])[C])n1)C#N;217.0971:c1([c]c2[C]OC([C])([C])[C]c2nc1O[C])C#N;218.101:c1([c]c2[C]OC([C])([C])[C]c2nc1O[C])C#N;231.1494:[C]([C])[C]Oc1c([c]c([C])c([C][C]([C])[C])n1)C#N;232.1514:C(=[C])([C])[C]Oc([c]C#N)nc([C][C]([C])[C])[c][C];233.1534:C(=[C])([C])[C]Oc1[c][c]c2[C]OC([C])([C])[C]c2n1;241.1319:C(=[C])([C])[C]Oc1c([c]c([C])c([C][C]([C])[C])n1)C#N 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258.136827816 CNP0325461 C15H18N2O2 42.0337:[C2H4N]+;80.0484:[C5H6N]+;81.0328:[C5H3O+H]+H+;82.066:[C5H8N]+;84.0806:[C5H8N+H]+H+;91.0542:[C7H8-H]+;92.0572:[C6H3N+2H]+H+;93.0586:[C6H9N-2H]+;93.0682:[C6H9N-2H]+;97.0759:[C6H9O]+;118.0636:[C8H10N-2H]+;120.0808:[C8H10N]+;121.0841:[C8H10N]+H+;125.0715:[C6H7N2O+H]+H+;133.0638:[C9H10O-H]+;144.0804:[C10H12N-2H]+;145.0828:[C10H13N-2H]+;148.0751:[C8H9N2O-H]+;161.1066:[C10H12N2]+H+;167.0806:[C8H10N2O2]+H+;168.0886:[C12H12N-2H]+;169.092:[C12H12N-H]+;172.0759:[C11H9NO]+H+;174.1269:[C11H12N2+H]+H+;175.0867:[C10H11N2O]+;181.0975:[C9H11N2O2+H]+H+;186.1284:[C13H14N+H]+H+;187.1341:[C12H12N2+2H]+H+;189.1025:[C11H12N2O]+H+;190.1045:[C11H12N2O+H]+H+;214.1223:[C13H13N2O]+H+;215.1253:[C13H13N2O+H]+H+;217.0971:[C12H14N2O2-H]+;218.101:[C12H14N2O2]+;231.1494:[C14H17N2O+H]+H+;233.1534:[C14H16NO2+2H]+H+;241.1319:[C15H16N2O]+H+ UHFFFAOYSA KKOQTAOXNQUZKU 419.78901421097225 42.0337_20.3;80.0484_6.9;81.0328_8.6;82.066_11.0;84.0806_115.1;91.0542_863.5;92.0572_55.9;93.0586_7.1;93.0682_11.0;97.0759_23.7;118.0636_8.6;120.0808_355.6;121.0841_35.6;125.0715_28.8;133.0638_8.8;144.0804_52.5;145.0828_8.5;148.0751_13.9;161.1066_30.5;167.0806_16.9;168.0886_79.6;169.092_15.1;172.0759_38.9;174.1269_12.7;175.0867_13.7;181.0975_11.7;186.1284_42.3;187.1341_8.6;189.1025_287.8;190.1045_22.0;214.1223_38.9;215.1253_6.8;217.0971_138.8;218.101_16.8;231.1494_999.0;233.1534_13.0;241.1319_7.8 37 60 547 547_CNP0325461 0.012033376607327301 0.692558766827347 InChI=1S/C15H18N2O2/c1-3-15(18)17-7-6-14-12(9-17)11-8-10(19-2)4-5-13(11)16-14/h4-5,8,16H,3,6-7,9H2,1-2H3 958.0;1530.0;1324.0;1496.0;1396.0;1785.0;2077.0;2077.0;1630.0;1877.0;1877.0;1629.0;1934.0;1629.0;1213.0;1673.0;1113.0;1213.0;1629.0;1256.0;1673.0;1773.0;1213.0;1529.0;696.0;1572.0;1170.0;1070.0;1729.0;753.0;1967.0;753.0;2284.0;1967.0;710.0;1158.0;908.0;1191.0;908.0;1201.0;1596.0;2167.0;2285.0;843.0 2 42.0337:[C]([C])[N];80.0484:[C]1[C][c][c][C][N]1;81.0328:[c][c]c([c])O[C];82.066:[C]([C])[C][N][C][C];84.0806:[C]([C])[C][N][C][C];92.0572:[c]1[c][c][c][c]c1[n];93.0586:c1([C])[c]c([c])n[c]1;93.0682:c1([C])[c]c([c])n[c]1;97.0759:[C]1[C]c([c][C][N]1)[n];104.0588:c1([c])c([C])[c]nc1[c];117.0594:[C][C]c1[c]c([c])c([c])n1;118.0636:[C]1[C]c2c([C][N]1)[c][c]n2;120.0808:[C][C]c1c([C])[c]c([c])n1;121.0841:[C]1[C]c2c([C][N]1)[c][c]n2;125.0361:[c]1[c][c][c]c2c([C])[c]nc12;125.0715:[C]1[C]c([c][C]N1[C]=O)[n];126.0396:[c]1[c][c][c]c2c([C])[c]nc12;130.0639:[c]1[c][c][c]c2c([C])[c]nc12;131.0491:[C]1[C]c2c([C][N]1)[c]c([c])n2;133.0638:[c]1[c]c([c]c2[c][c]nc12)[O];139.0864:[C]1[C]c([c][C]N1C([C])=O)[n];140.0945:[C]1[C]c([c][C]N1C([C])=O)[n];144.0804:[c]1[c][c][c]c2c([C])c([C])nc12;145.0828:[C]1[C]c2c([C][N]1)c([c])c([c])n2;146.0587:[c]1[c]c([c]c2[c][c]nc12)O[C];148.0751:[C]1[C]c2c([C]N1[C]=O)[c][c]n2;153.065:[c]1[c][c][c]c2c([C])c([C][C])nc12;154.0693:[c]1[c][c][c]c2c([C])c([C][C])nc12;161.1066:[c]([c])c1c([c])c2[C][N][C][C]c2n1;172.0759:[c]1[c]c([c]c2c([C])c([C])nc12)O[C];174.1269:[C]([C])[C]N1[C][C]c2c([C]1)[c]c([c])n2;175.0867:[c]1[c]c([c]c2c([C])c([C])nc12)O[C];181.0975:[C]([C])C(N([C])[C][c][c][c][c]O[C])=O;187.1341:[C]([C])[C]N1[C][C]c2c([C]1)c([c])c([c])n2;189.1025:[c]1[c]c([c]c2c([C])c([C][C])nc12)O[C];190.1045:[c]1[c]c([c]c2c([C][N])c([C])nc12)O[C];214.1223:[c]1[c][c][c]c2c3[C]N([C][C]c3nc12)C([C])=O;215.1253:[c]1[c]c([c]c2c3[C]N([C][C]c3nc12)[C])O[C];217.0971:[c]1[c]c([c]c2c3[C]N([C][C]c3nc12)[C]=O)[O];218.101:[c]1[c]c([c]c2c([C][N]C([C])=O)[c]nc12)O[C];231.1494:[C]([C])[C][N][C]c1c2[c]c([c][c]c2nc1[C])O[C];232.1514:[C]([C])[C]N1[C][C]c2c([C]1)c([c][c]O[C])c([c])n2;233.1534:[C]([C])C(N([C][C])[C][c]c([c]c([c])O[C])[c][c])=O;241.1319:[C]([C])[C]N1[C][C]c2c([C]1)c3[c]c([c][c]c3n2)O[C] 258.136827816 CNP0395229 C15H18N2O2 42.0337:[C2H4N]+;80.0484:[C5H6N]+;81.0328:[C5H6O-H]+;82.066:[C5H9N-H]+;84.0806:[C5H9N]+H+;92.0572:[C6H3N+2H]+H+;93.0586:[C6H4N+2H]+H+;93.0682:[C6H4N+2H]+H+;97.0759:[C5H7N2+H]+H+;104.0588:[C7H5N]+H+;117.0594:[C8H7N]+;118.0636:[C7H7N2-H]+;120.0808:[C8H8N+H]+H+;121.0841:[C7H7N2+H]+H+;125.0361:[C9H5N-2H]+;125.0715:[C6H7N2O+H]+H+;126.0396:[C9H5N-H]+;130.0639:[C9H5N+2H]+H+;131.0491:[C8H8N2-H]+;133.0638:[C8H4NO+2H]+H+;139.0864:[C7H9N2O+H]+H+;140.0945:[C7H9N2O+2H]+H+;144.0804:[C10H7N+2H]+H+;145.0828:[C9H9N2]+;146.0587:[C9H7NO]+H+;148.0751:[C8H7N2O]+H+;153.065:[C11H9N-2H]+;154.0693:[C11H9N-H]+;161.1066:[C10H10N2+2H]+H+;172.0759:[C11H11NO-H]+;174.1269:[C11H13N2]+H+;175.0867:[C11H11NO+H]+H+;181.0975:[C10H13NO2+H]+H+;187.1341:[C12H14N2]+H+;189.1025:[C12H13NO+H]+H+;190.1045:[C11H11N2O+2H]+H+;214.1223:[C13H11N2O+2H]+H+;215.1253:[C13H13N2O+H]+H+;217.0971:[C12H10N2O2+2H]+H+;218.101:[C12H11N2O2+2H]+H+;231.1494:[C14H16N2O+2H]+H+;232.1514:[C14H17N2O+2H]+H+;233.1534:[C14H17NO2+H]+H+;241.1319:[C15H18N2O-H]+ UHFFFAOYSA XITCWIIOJSHQMP 419.2038722945272 42.0337_20.3;80.0484_6.9;81.0328_8.6;82.066_11.0;84.0806_115.1;92.0572_55.9;93.0586_7.1;93.0682_11.0;97.0759_23.7;104.0588_14.7;117.0594_8.1;118.0636_8.6;120.0808_355.6;121.0841_35.6;125.0361_7.6;125.0715_28.8;126.0396_10.5;130.0639_22.0;131.0491_11.2;133.0638_8.8;139.0864_22.0;140.0945_33.9;144.0804_52.5;145.0828_8.5;146.0587_7.8;148.0751_13.9;153.065_84.7;154.0693_8.8;161.1066_30.5;172.0759_38.9;174.1269_12.7;175.0867_13.7;181.0975_11.7;187.1341_8.6;189.1025_287.8;190.1045_22.0;214.1223_38.9;215.1253_6.8;217.0971_138.8;218.101_16.8;231.1494_999.0;232.1514_133.8;233.1534_13.0;241.1319_7.8 44 60 547 547_CNP0395229 0.012073044337448558 0.6883533720200901 InChI=1S/C15H18N2O2/c18-14-10-17(5-6-19-11-14)9-12-7-13-3-1-2-4-15(13)16-8-12/h1-4,7-8,14,18H,5-6,9-11H2 970.0;1989.0;1889.0;2032.0;1170.0;1325.0;1729.0;1729.0;1990.0;958.0;1224.0;1158.0;405.0;1224.0;1324.0;2089.0;1890.0;1731.0;448.0;1834.0;1890.0;1990.0;405.0;1877.0;2089.0;1785.0;1990.0;1890.0;2032.0;1325.0;1225.0;1990.0;2032.0;1877.0;1325.0;2032.0;1584.0;1684.0;653.0;653.0;1889.0;1324.0;2044.0;2144.0;1325.0;360.0 2 42.0337:[C][C][N];80.0484:[C][C][N][C][c][c];82.066:[C][C][N][C][c][c];84.0806:[C][C]N([C][c])[C];91.0542:[C]([C][N])([C][O])[O];92.0572:[c]1[c][c][c]c([c]1)[n];93.0586:c1([c][c][c]n[c]1)[C];93.0682:c1([c][c][c]n[c]1)[C];97.0759:[C][C][N][C][c][c][n];103.0544:[C]([C][N])([C]O[C])[O];104.0588:[c]1[c][c][c]c([c]1)n[c];105.0701:[C]([C][N])([C]O[C])[O];115.0552:[C]1[C][N][C][C]([C]O1)[O];117.0594:[c]1[c][c]c([c])c([c]1)n[c];118.0636:[c]1[c][c]c([c])c([c]1)n[c];125.0361:[c]([c])[C][N][C][C]([C][O])[O];125.0715:[c]([c][n])[C][N][C][C]([C])[O];126.0396:[c]1[c][c]c([c]c([c])[C])[c][c]1;130.0639:[c]1[c][c]c2[c][c][c]nc2[c]1;131.0491:[c]([c])c1[c][c]c([c]n1)[C][N];139.0864:c([c])([c][n])[C][N][C][C]([C])[O];140.0945:c([c])([c][n])[C][N][C][C]([C])[O];144.0804:[c]1[c][c]c2[c]c([c]nc2[c]1)[C];145.0828:[c]([c])c1[c][c]c([c]n1)[C][N][C];146.0587:[C]([C][N][C]c1[c][c][c]n[c]1)[O];148.0751:[C]1[C]N([C]c([c])[c])[C][C][C]O1;153.065:c([c])([c][n])[C][N][C][C]([C][O])[O];154.0693:c([c])([c][n])[C][N][C][C]([C][O])[O];161.1066:[C][C]N([C]c1[c][c]c([c])n[c]1)[C];168.0886:[C]1[C]N([C][c][c][n])[C][C]([C]O1)[O];169.092:[C]1[C]N([C][c][c][n])[C][C]([C]O1)[O];172.0759:[c]1[c][c]c([c][c][C][N][C][C][O])[c][c]1;174.1269:[c]([c])c1[c][c]c([c]n1)[C]N([C][C])[C];175.0867:[c]([c])c1[c][c]c([c]n1)[C][N][C][C][O];181.0975:[C]1[C]N([C]c([c])[c][n])[C][C]([C]O1)[O];187.1341:[c]([c])c1c([c])[c]c([c]n1)[C]N([C][C])[C];189.1025:[C]1[C]N([C]c2[c][c][c]n[c]2)[C][C][C]O1;190.1045:[C]1[C]N([C]c2[c][c][c]n[c]2)[C][C][C]O1;214.1223:[c]1[c][c]c2[c]c([c]nc2[c]1)[C][N][C][C]O[C];215.1253:[c]1[c][c]c2[c]c([c]nc2[c]1)[C][N][C][C]O[C];217.0971:[c]([c])c1c([c])[c]c([c]n1)[C][N][C][C]([C][O])[O];218.101:[C]1[C]N([C]c2[c]c([c])[c]n[c]2)[C][C]([C]O1)[O];231.1494:[c]([c])c1c([c])[c]c([c]n1)[C]N([C][C])[C][C]([C])[O];232.1514:[c]([c])c1c([c])[c]c([c]n1)[C]N([C][C])[C][C]([C])[O];233.1534:[c]1[c][c]c([c][c][C]N2[C][C]O[C][C]([C]2)[O])[c][c]1;241.1319:[c]1[c][c]c2[c]c([c]nc2[c]1)[C]N3[C][C]O[C][C][C]3 258.136827816 CNP0010839 C15H18N2O2 42.0337:[C2H4N]+;80.0484:[C5H7N-H]+;82.066:[C5H7N]+H+;84.0806:[C5H8N+H]+H+;91.0542:[C3H6NO2+2H]+H+;92.0572:[C6H4N+H]+H+;93.0586:[C6H4N+2H]+H+;93.0682:[C6H4N+2H]+H+;97.0759:[C5H7N2+H]+H+;103.0544:[C4H8NO2]+H+;104.0588:[C7H5N]+H+;105.0701:[C4H8NO2+2H]+H+;115.0552:[C5H10NO2-H]+;117.0594:[C8H6N]+H+;118.0636:[C8H6N+H]+H+;125.0361:[C6H9NO2-2H]+;125.0715:[C6H9N2O]+;126.0396:[C10H8-2H]+;130.0639:[C9H6N+H]+H+;131.0491:[C8H6N2]+H+;139.0864:[C7H10N2O]+H+;140.0945:[C7H10N2O+H]+H+;144.0804:[C10H8N+H]+H+;145.0828:[C9H8N2]+H+;146.0587:[C8H8N2O-2H]+;148.0751:[C9H12NO-2H]+;153.065:[C7H10N2O2-H]+;154.0693:[C7H10N2O2]+;161.1066:[C10H11N2+H]+H+;168.0886:[C8H13N2O2-H]+;169.092:[C8H13N2O2]+;172.0759:[C11H11NO-H]+;174.1269:[C11H12N2+H]+H+;175.0867:[C10H10N2O]+H+;181.0975:[C9H14N2O2-H]+;187.1341:[C12H13N2+H]+H+;189.1025:[C11H12N2O]+H+;190.1045:[C11H12N2O+H]+H+;214.1223:[C13H14N2O]+;215.1253:[C13H14N2O]+H+;217.0971:[C12H13N2O2]+;218.101:[C12H15N2O2-H]+;231.1494:[C14H17N2O+H]+H+;232.1514:[C14H17N2O+2H]+H+;233.1534:[C14H17NO2+H]+H+;241.1319:[C15H16N2O]+H+ UHFFFAOYSA PJOPXQVYNNKGMS 416.6583586541391 42.0337_20.3;80.0484_6.9;82.066_11.0;84.0806_115.1;91.0542_863.5;92.0572_55.9;93.0586_7.1;93.0682_11.0;97.0759_23.7;103.0544_167.6;104.0588_14.7;105.0701_10.3;115.0552_7.8;117.0594_8.1;118.0636_8.6;125.0361_7.6;125.0715_28.8;126.0396_10.5;130.0639_22.0;131.0491_11.2;139.0864_22.0;140.0945_33.9;144.0804_52.5;145.0828_8.5;146.0587_7.8;148.0751_13.9;153.065_84.7;154.0693_8.8;161.1066_30.5;168.0886_79.6;169.092_15.1;172.0759_38.9;174.1269_12.7;175.0867_13.7;181.0975_11.7;187.1341_8.6;189.1025_287.8;190.1045_22.0;214.1223_38.9;215.1253_6.8;217.0971_138.8;218.101_16.8;231.1494_999.0;232.1514_133.8;233.1534_13.0;241.1319_7.8 46 60 547 547_CNP0010839 0.011945892921970094 0.6676738711532054 InChI=1S/C15H18N2O2/c1-3-9-8-6-11-10(4-5-12(18)17-11)15(9,16)7-14(2)13(8)19-14/h3-5,8,13H,6-7,16H2,1-2H3,(H,17,18) 1656.0;1920.0;1504.0;1656.0;1756.0;1256.0;1920.0;1920.0;1404.0;1920.0;1920.0;2021.0;1101.0;1244.0;1001.0;1945.0;1144.0;2145.0;2021.0;1945.0;1256.0;696.0;796.0;2145.0;1072.0;1172.0;796.0;696.0;1325.0;2144.0;1921.0;360.0 2 42.0337:[C]([C])[N];80.0484:[C]([C])=[C][C]([c])[N];81.0328:[C]([C])=[C][C][C][O];82.066:[C]([C])=[C][C]([C])[N];84.0806:[C]([C])=[C][C]([C])[N];92.0572:[c]1[c][c]c([C])n[c]1;93.0586:[C]([C])=[C][C]([c][c])[N];93.0682:[C]([C])=[C][C]([c][c])[N];97.0759:[C]([C])=[C][C]([C])[C][O];120.0808:[C]([C])=[C]C([C])([c][c][c])[N];121.0841:[C]([C])=[C]C([C])([c][c][c])[N];125.0715:[c]([c][c][C]([C])[N])c([n])[O];133.0638:[C]([C])=C1[C][C]2C([C])([C][C]1)O2;148.0751:[C]1([C])C(=[C])[C]([C]C2([C])[C]1O2)[N];172.0759:[C]([C])=C1[C][C]c2c([c][c]c(n2)[O])[C]1;174.1269:[C]([C])=C1[C]2[C][c][c]C1([C][C]([C])[C]2)[N];175.0867:[c]1[c]c2c([C][C]C(=[C])[C]2[N])nc1[O];176.1439:[C]([C])=C1[C]2[C][c][c]C1([C][C]([C])[C]2)[N];181.0975:[c]([c][c][C]([C]C1([C])[C]O1)[N])c([n])[O];186.1284:[C]([C])=C1[C]2[C][c]c([c])C1([C][C]([C])[C]2)[N];187.1341:[C]([C])=C1[C][C]c2c([c][c][c]n2)C1([C])[N];189.1025:[C]([C])=C1[C][C]c2c([c][c]c(n2)[O])[C]1[N];190.1045:[C]([C])=C1[C][C]c2c([c][c]c(n2)[O])[C]1[N];203.1543:[C]([C])=C1[C]2[C]c(c([c])C1([C][C]([C])[C]2)[N])[n];214.1223:[c]1[c]c2c([C][C]3[C]C2([C]C4([C])[C]3O4)[N])n[c]1;215.1253:[c]1[c]c2c([C][C]3[C]C2([C]C4([C])[C]3O4)[N])n[c]1;217.0971:[c]1[c]c2c([C][C][C]3C([C])([C][C]2[N])O3)nc1[O];218.101:[c]1[c]c2c([C][C][C]3C([C])([C][C]2[N])O3)nc1[O];231.1494:[C]([C])=C1[C]2[C]c(c([c][c])C1([C]C3([C])[C]2O3)[N])[n];232.1514:[C]([C])=C1[C]2[C]c([c]C1([C][C]([C])[C]2)[N])nc([c])[O];233.1534:[C]([C])=[C]C([C]C1([C])[C]([C][C])O1)([c][c][c][c][O])[N];241.1319:[C]([C])=C1[C]2[C]c3c([c][c][c]n3)C1([C]C4([C])[C]2O4)[N] 258.136827816 CNP0247430 C15H18N2O2 42.0337:[C2H4N]+;80.0484:[C5H6N]+;81.0328:[C5H6O-H]+;82.066:[C5H8N]+;84.0806:[C5H8N+H]+H+;92.0572:[C6H3N+2H]+H+;93.0586:[C6H7N]+;93.0682:[C6H7N]+;97.0759:[C6H8O]+H+;120.0808:[C8H10N]+;121.0841:[C8H10N]+H+;125.0715:[C6H7N2O+H]+H+;133.0638:[C9H10O-H]+;148.0751:[C9H12NO-2H]+;172.0759:[C11H9NO]+H+;174.1269:[C12H15N]+H+;175.0867:[C10H9N2O+H]+H+;176.1439:[C12H15N+2H]+H+;181.0975:[C9H11N2O2+H]+H+;186.1284:[C13H16N]+;187.1341:[C12H12N2+2H]+H+;189.1025:[C11H12N2O]+H+;190.1045:[C11H12N2O+H]+H+;203.1543:[C13H16N2+2H]+H+;214.1223:[C13H12N2O+H]+H+;215.1253:[C13H12N2O+2H]+H+;217.0971:[C12H14N2O2-H]+;218.101:[C12H14N2O2]+;231.1494:[C14H17N2O+H]+H+;232.1514:[C14H17N2O+2H]+H+;233.1534:[C14H18NO2]+H+;241.1319:[C15H16N2O]+H+ UHFFFAOYSA UJZQEHWESNKDAA 404.1411149836431 42.0337_20.3;80.0484_6.9;81.0328_8.6;82.066_11.0;84.0806_115.1;92.0572_55.9;93.0586_7.1;93.0682_11.0;97.0759_23.7;120.0808_355.6;121.0841_35.6;125.0715_28.8;133.0638_8.8;148.0751_13.9;172.0759_38.9;174.1269_12.7;175.0867_13.7;176.1439_9.3;181.0975_11.7;186.1284_42.3;187.1341_8.6;189.1025_287.8;190.1045_22.0;203.1543_94.8;214.1223_38.9;215.1253_6.8;217.0971_138.8;218.101_16.8;231.1494_999.0;232.1514_133.8;233.1534_13.0;241.1319_7.8 32 60 547 547_CNP0247430 0.011799276177767961 0.6509851008471104 InChI=1S/C15H18N2O2/c1-9-6-10-7-13-12(2-3-14(19)17-13)15(16,8-9)11(10)4-5-18/h2-4,6,10,18H,5,7-8,16H2,1H3,(H,17,19) 1656.0;1920.0;2020.0;1656.0;1756.0;1256.0;1921.0;1921.0;1920.0;1244.0;1044.0;1044.0;2021.0;1101.0;1937.0;1256.0;1244.0;1937.0;2021.0;1773.0;1673.0;1530.0;1673.0;1144.0;2021.0;1673.0;1256.0;1144.0;1244.0;612.0;612.0;796.0;696.0;1325.0;2122.0;360.0 2 42.0337:[C]([C])[N];80.0484:[c][c][c][C]([C])[N];81.0328:[C]([C]=[C][C][C])[O];82.066:C([C])(=[C])[C][C][N];84.0806:C([C])(=[C])[C][C][N];92.0572:[c]1[c][c]c([C])n[c]1;93.0586:[C]([C])=[C][C][C][c][n];93.0682:[C]([C])=[C][C][C][c][n];97.0759:[C]([C]=[C][C]([C])[C])[O];118.0636:C1([C])=[C][C]C(=[C])[C]([C]1)[N];120.0808:C1([C])=[C][C]C(=[C])[C]([C]1)[N];121.0841:C1([C])=[C][C]C(=[C])[C]([C]1)[N];125.0715:[c]([c][c][C]([C])[N])c([n])[O];133.0638:[C]([C]=C1[C][C]=C([C])[C][C]1)[O];144.0804:C1([C])=[C][C]2[C][c][c]C([C]1)([C]2)[N];145.0828:[C][C]=C1[C]([C]=C([C])[C][C]1[N])[C];148.0751:[C]([C]=C1[C]([C]=[C][C][C]1[N])[C])[O];161.1066:C1([C])=[C][C]2[C]c([c]C([C]1)([C]2)[N])[n];167.0806:[c]([c][c][C]([C]=[C][C][O])[N])c([n])[O];168.0886:C1([C])=[C][C]2[C][c]c([c])C([C]1)(C2=[C])[N];169.092:C1([C])=[C][C]2[C][c]c([c])C([C]1)(C2=[C])[N];172.0759:[C]([C]=C1[C]2[C]=C([C])[C][C]1[c][c][C]2)[O];174.1269:C1([C])=[C][C]2[C]c([c]C([C]1)(C2=[C])[N])[n];175.0867:[c]1[c]c2c([C][C]C(=[C])[C]2[N])nc1[O];181.0975:[c]([c][c]C([C])([C]=[C][C][O])[N])c([n])[O];186.1284:[c][c]c1[c][C][C]2[C]=C([C])[C]C1(C2=[C])[N];187.1341:[c]1[c]c2c([C][C][C]=C([C])[C][C]2[N])n[c]1;189.1025:[c]1[c]c2c([C][C]C(=[C])C2([C])[N])nc1[O];190.1045:[c]1[c]c2c([C][C]C(=[C])C2([C])[N])nc1[O];214.1223:[c]1[c]c2c([C][C]3[C]=C([C])[C]C2([C]3)[N])nc1[O];215.1253:[c]1[c]c2c([C][C]3[C]=C([C])[C]C2([C]3)[N])nc1[O];217.0971:[c]1[c]c2c([C][C]C(=[C][C][O])C2([C])[N])nc1[O];218.101:[c]1[c]c2c([C][C]C(=[C][C][O])C2([C])[N])nc1[O];231.1494:[c][c]c1c([C][C]2[C]=C([C])[C]C1(C2=[C][C][O])[N])[n];233.1534:[c]([c]c1[c][C][C]([C]=[C][C])C(=[C][C][O])[C]1[N])[c][O];241.1319:[c]1[c]c2c([C][C]3[C]=C([C])[C]C2(C3=[C][C])[N])nc1[O] 258.136827816 CNP0370923 C15H18N2O2 42.0337:[C2H4N]+;80.0484:[C5H6N]+;81.0328:[C5H6O-H]+;82.066:[C5H8N]+;84.0806:[C5H8N+H]+H+;92.0572:[C6H3N+2H]+H+;93.0586:[C6H7N]+;93.0682:[C6H7N]+;97.0759:[C6H8O]+H+;118.0636:[C8H10N-2H]+;120.0808:[C8H10N]+;121.0841:[C8H10N]+H+;125.0715:[C6H7N2O+H]+H+;133.0638:[C9H10O-H]+;144.0804:[C10H11N-H]+;145.0828:[C10H13N-2H]+;148.0751:[C9H12NO-2H]+;161.1066:[C10H11N2+H]+H+;167.0806:[C8H9N2O2+H]+H+;168.0886:[C12H12N-2H]+;169.092:[C12H12N-H]+;172.0759:[C12H12O]+;174.1269:[C11H12N2+H]+H+;175.0867:[C10H9N2O+H]+H+;181.0975:[C9H11N2O2+H]+H+;186.1284:[C13H14N+H]+H+;187.1341:[C12H12N2+2H]+H+;189.1025:[C11H11N2O+H]+H+;190.1045:[C11H11N2O+2H]+H+;214.1223:[C13H14N2O]+;215.1253:[C13H14N2O]+H+;217.0971:[C12H14N2O2-H]+;218.101:[C12H14N2O2]+;231.1494:[C14H17N2O+H]+H+;233.1534:[C14H16NO2+2H]+H+;241.1319:[C15H16N2O]+H+ UHFFFAOYSA JNMUAFHKBRVTFG 394.0394492893396 42.0337_20.3;80.0484_6.9;81.0328_8.6;82.066_11.0;84.0806_115.1;92.0572_55.9;93.0586_7.1;93.0682_11.0;97.0759_23.7;118.0636_8.6;120.0808_355.6;121.0841_35.6;125.0715_28.8;133.0638_8.8;144.0804_52.5;145.0828_8.5;148.0751_13.9;161.1066_30.5;167.0806_16.9;168.0886_79.6;169.092_15.1;172.0759_38.9;174.1269_12.7;175.0867_13.7;181.0975_11.7;186.1284_42.3;187.1341_8.6;189.1025_287.8;190.1045_22.0;214.1223_38.9;215.1253_6.8;217.0971_138.8;218.101_16.8;231.1494_999.0;233.1534_13.0;241.1319_7.8 36 60 547 547_CNP0370923 0.011703328380097654 0.642944146455499 InChI=1S/C15H18N2O2/c1-2-11-10-17-6-5-12(11)8-13(17)9-16-15(18)14-4-3-7-19-14/h1,3-4,7,11-13H,5-6,8-10H2,(H,16,18) 958.0;1201.0;1148.0;1001.0;1101.0;1449.0;1349.0;1349.0;405.0;1201.0;1158.0;753.0;653.0;348.0;1596.0;1001.0;1001.0;1670.0;1670.0;1191.0;1201.0;1713.0;2098.0;1496.0;448.0;2298.0;1396.0;1291.0;1201.0;1101.0;1455.0;1780.0;843.0 2 42.0337:[C][C][N];80.0484:[C]1[C][C][C][C][N]1;81.0328:[c]1[c][c]oc1[C];82.066:[C]1[C][C][C][C][N]1;84.0806:[C]1[C][C][C][C][N]1;92.0572:C(#[C])[C]([C][N][C])[C];93.0586:C(#[C])[C]([C][N][C])[C];93.0682:C(#[C])[C]([C][N][C])[C];97.0393:[c]1[c][c]oc1[C]=O;104.0588:C(#[C])[C]1[C][N][C][C][C]1;118.0636:C(#[C])[C]1[C][N][C]([C][C]1)[C];120.0808:C(#[C])[C]1[C][N][C][C][C]1[C];121.0841:C(#[C])[C]1[C][N][C][C][C]1[C];125.0361:[c]1[c][c]oc1C([N][C])=O;133.0638:[c]1[c][c]oc1[C][N][C][C][C];139.0864:[C]1[C][C][C][C]([C][N][C]=O)[N]1;140.0945:[C]1[C][C][C][C]([C][N][C]=O)[N]1;153.065:[c]([c])oc([c])C([N][C][C][N])=O;167.0806:[c]([c])oc([c])C([N][C][C]([C])[N])=O;174.1269:C(#[C])[C]1[C]N2[C][C][C]1[C][C]2[C][N][C];175.0867:C(#[C])[C]1[C][N][C]([C][C]1[C])[C][N][C]=O;181.0975:[c]([c])oc([c])C([N][C][C]([C])[N][C])=O;187.1341:C(#[C])[C]1[C]N2[C][C][C]1[C][C]2[C][N][C][c];189.1025:[c]1[c][c]oc1[C][N][C][C]2[C][C][C][C][N]2;190.1045:C(#[C])[C]1[C]N2[C][C][C]1[C][C]2[C][N][C]=O;203.1543:C(#[C])[C]1[C]N2[C][C][C]1[C][C]2[C][N][C][c][c];214.1223:C(#[C])[C]1[C][N][C]([C][C]1)[C][N][C]c2[c][c][c]o2;215.1253:[c]1[c][c]oc1[C][N][C][C]2[C][C]3[C][C]N2[C][C]3;217.0971:[c]1[c][c]oc1C([N][C][C]2[C][C]([C][C][N]2)[C])=O;218.101:[c]1[c][c]oc1C([N][C][C]2[C][C]([C][C][N]2)[C])=O;231.1494:C(#[C])[C]1[C]N2[C][C][C]1[C][C]2[C][N]C([c][c][c])=O;232.1514:[c]1[c][c]oc1[C][N][C][C]2[C][C]3[C][C]N2[C][C]3[C];241.1319:C(#[C])[C]1[C]N2[C][C][C]1[C][C]2[C][N][C]c3[c][c][c]o3 258.136827816 CNP0013179 C15H18N2O2 42.0337:[C2H4N]+;80.0484:[C5H8N-2H]+;81.0328:[C5H3O+H]+H+;82.066:[C5H8N]+;84.0806:[C5H8N+H]+H+;92.0572:[C6H7N-H]+;93.0586:[C6H7N]+;93.0682:[C6H7N]+;97.0393:[C5H3O2+H]+H+;104.0588:[C7H8N-2H]+;118.0636:[C8H10N-2H]+;120.0808:[C8H11N-H]+;121.0841:[C8H11N]+;125.0361:[C6H6NO2]+H+;133.0638:[C8H9NO-2H]+;139.0864:[C7H11N2O]+;140.0945:[C7H11N2O]+H+;153.065:[C7H7N2O2+H]+H+;167.0806:[C8H9N2O2+H]+H+;174.1269:[C11H15N2-H]+;175.0867:[C10H13N2O-2H]+;181.0975:[C9H11N2O2+H]+H+;187.1341:[C12H15N2]+;189.1025:[C11H14N2O-H]+;190.1045:[C11H15N2O-H]+;203.1543:[C13H16N2+2H]+H+;214.1223:[C13H14N2O]+;215.1253:[C13H17N2O-2H]+;217.0971:[C12H15N2O2-2H]+;218.101:[C12H15N2O2-H]+;231.1494:[C14H17N2O+H]+H+;232.1514:[C14H17N2O+2H]+H+;241.1319:[C15H18N2O-H]+ UHFFFAOYSA QZOWFPRRCLIBFP 389.1722822280532 42.0337_20.3;80.0484_6.9;81.0328_8.6;82.066_11.0;84.0806_115.1;92.0572_55.9;93.0586_7.1;93.0682_11.0;97.0393_67.7;104.0588_14.7;118.0636_8.6;120.0808_355.6;121.0841_35.6;125.0361_7.6;133.0638_8.8;139.0864_22.0;140.0945_33.9;153.065_84.7;167.0806_16.9;174.1269_12.7;175.0867_13.7;181.0975_11.7;187.1341_8.6;189.1025_287.8;190.1045_22.0;203.1543_94.8;214.1223_38.9;215.1253_6.8;217.0971_138.8;218.101_16.8;231.1494_999.0;232.1514_133.8;241.1319_7.8 33 60 547 547_CNP0013179 0.011652601901418586 0.6333658987775134 InChI=1S/C15H18N2O2/c1-5-6-18-14-12(8-16)11-7-15(3,4)19-9-13(11)10(2)17-14/h5H,1,6-7,9H2,2-4H3 1225.0;1573.0;1584.0;2032.0;2044.0;2044.0;1773.0;1672.0;1256.0;1056.0;1156.0;1572.0;1168.0;1044.0;1144.0;2115.0;1256.0;1268.0;708.0;1684.0;1180.0;908.0;1225.0;1056.0;1068.0;360.0;360.0;1532.0;2216.0;348.0;820.0 2 42.0337:[c]([C])[n];81.0328:[C](=[C])[C]O[c][c];91.0295:[c]([C])n[c][c]C#N;92.0572:c([C])([c]C#N)[c][C];93.0586:[c]([C][C]([C])[C])[c][C];93.0682:[c]([C][C]([C])[C])[c][C];97.0393:[c](C#N)c([n])O[C];97.0759:[c][C]OC([C])([C])[C];118.0636:c1([C])[c][c]c(C#N)[c]n1;130.0639:c1([C])[c]c([C])c(C#N)[c]n1;131.0491:c1([C])[c]c([C])c(C#N)[c]n1;133.0638:c1([C][C]([C])O[C][c]1)[c]C#N;145.0828:c1([C])c([C])c([C])c(C#N)[c]n1;146.0587:c1([C])[c][c]c(C#N)c(n1)O[C];148.0751:[C](=[C])[C]Oc1[c][c][c]c([C])n1;161.1066:[c]([C])c1[C]OC([C])([C])[C]c1[c][C];172.0759:[C](=[C])[C]Oc1[c]c([C])c([C])c([C])n1;174.1269:c1([C])[c]c([C][C]([C])[C])c(C#N)[c]n1;175.0867:c1([C])c2[C]OC([C])([C])[C]c2[c][c]n1;181.0975:c([C])(c1[C]OC([C])([C])[C][c]1)n[c][O];187.1341:c1([C])c([C])c([C][C]([C])[C])c(C#N)[c]n1;189.1025:c12[C]C([C])([C])O[C]c2[c]n[c]c1C#N;190.1045:c([C])(c1[C]OC([C])([C])[C]c1[c]C#N)[n];214.1223:[C](=[C])[C]Oc1c(C#N)c([C][C]([C])[C])[c][c]n1;215.1253:c1([C])c([C])c([C][C]([C])[C])c(C#N)c(n1)O[C];217.0971:c1([C])c2[C]OC([C])([C])[C]c2c(C#N)c(n1)[O];218.101:c1([C])c2[C]OC([C])([C])[C]c2c(C#N)c(n1)[O];231.1494:[C]([C])Oc1c(C#N)c([C][C]([C])[C])c([C])c([C])n1;232.1514:[C](=[C])[C]O[c]c([C])c1[C]C([C])([C])O[C]c1[c][C];233.1534:[C](=[C])[C]Oc1[c]c2[C]C([C])([C])O[C]c2c([C])n1;241.1319:[C](=[C])[C]Oc1c(C#N)c([C][C]([C])[C])c([C])c([C])n1 258.136827816 CNP0394413 C15H18N2O2 42.0337:[C2H3N]+H+;81.0328:[C5H5O]+;91.0295:[C5H3N2]+;92.0572:[C6H4N+H]+H+;93.0586:[C7H10-H]+;93.0682:[C7H10-H]+;97.0393:[C4H2N2O+2H]+H+;97.0759:[C6H10O-H]+;118.0636:[C7H3N2+2H]+H+;130.0639:[C8H5N2]+H+;131.0491:[C8H5N2+H]+H+;133.0638:[C8H7NO]+;145.0828:[C9H7N2+H]+H+;146.0587:[C8H5N2O]+H+;148.0751:[C9H8NO+H]+H+;161.1066:[C11H13O]+;172.0759:[C11H12NO-2H]+;174.1269:[C11H11N2+2H]+H+;175.0867:[C11H13NO]+;181.0975:[C10H13NO2+H]+H+;187.1341:[C12H13N2+H]+H+;189.1025:[C11H10N2O+2H]+H+;190.1045:[C11H13N2O]+H+;214.1223:[C13H13N2O]+H+;215.1253:[C13H15N2O]+;217.0971:[C12H13N2O2]+;218.101:[C12H13N2O2]+H+;231.1494:[C14H16N2O+2H]+H+;232.1514:[C15H18O2+H]+H+;233.1534:[C14H18NO2]+H+;241.1319:[C15H18N2O-H]+ UHFFFAOYSA XMPHJOJDPBMUFR 383.3745958673683 42.0337_20.3;81.0328_8.6;91.0295_6.8;92.0572_55.9;93.0586_7.1;93.0682_11.0;97.0393_67.7;97.0759_23.7;118.0636_8.6;130.0639_22.0;131.0491_11.2;133.0638_8.8;145.0828_8.5;146.0587_7.8;148.0751_13.9;161.1066_30.5;172.0759_38.9;174.1269_12.7;175.0867_13.7;181.0975_11.7;187.1341_8.6;189.1025_287.8;190.1045_22.0;214.1223_38.9;215.1253_6.8;217.0971_138.8;218.101_16.8;231.1494_999.0;232.1514_133.8;233.1534_13.0;241.1319_7.8 31 60 547 547_CNP0394413 0.011493088091498897 0.6282624087019198 InChI=1S/C15H18N2O2/c1-3-10-9-6-8(2)7-15(10,16)11-4-5-12(18)17-13(11)14(9)19/h3-6,9,14,19H,7,16H2,1-2H3,(H,17,18) 1656.0;1920.0;2022.0;1656.0;1756.0;1756.0;1592.0;1592.0;1656.0;1101.0;1244.0;1044.0;1044.0;796.0;2021.0;1256.0;1156.0;1244.0;1756.0;1756.0;1785.0;1530.0;1785.0;1573.0;1592.0;1685.0;1685.0;1225.0;1492.0;1044.0;1144.0;796.0;696.0;1325.0;2122.0;360.0 2 42.0337:[C]([C])[N];80.0484:[c][c][c][C]([C])[N];81.0328:[c]([c][c][c])[c][O];82.066:[C]([C])=[C][C]([C])[N];84.0806:[C]([C])=[C][C]([C])[N];92.0572:[C]([C])=[C][C][C]=[C][C];93.0586:[C]([C])=C([C])[C]([C])[N];93.0682:[C]([C])=C([C])[C]([C])[N];97.0759:C([C])(=[C][C][C][O])[C];117.0594:[C]([C])=C1[C][C]=C([C])[C][C]1;118.0636:C1([C])=[C][C]C(=[C])[C]([C]1)[N];120.0808:C1([C])=[C][C]C(=[C])[C]([C]1)[N];121.0841:C1([C])=[C][C]C(=[C])[C]([C]1)[N];125.0361:[c]1[c][c]c([C][O])nc1[O];125.0715:[c]([c][c][C]([C])[N])c([n])[O];144.0804:[C]([C])=C1[C]([C]=C([C])[C][C]1[N])[C];145.0828:[C]([C])=C1[C]([C]=C([C])[C][C]1[N])[C];148.0751:C1([C])=[C][C](C(=[C])[C]([C]1)[N])[C][O];153.065:c([c])(c([C][O])nc([c])[O])[C][N];167.0806:c([c])(c([C][O])nc([c])[O])[C]([C])[N];169.092:[C]([C])=C1[C]2[C]=C([C])[C]C1([c][c][C]2)[N];172.0759:[C]([C])=C1[C]2[C]=C([C])[C][C]1[c][c][C]2[O];174.1269:[C]([C])=C1[C]2[C]=C([C])[C]C1([c][c][C]2)[N];175.0867:C1([C])=[C][C]2C(=[C])C([C]1)([c][c][C]2[O])[N];181.0975:[c]1[c]c(c([C]([C])[O])nc1[O])[C]([C])[N];186.1284:[C]([C])=C1[C]2[C]=C([C])[C]C1(c([c])[c][C]2)[N];187.1341:[C]([C])=C1[C]2[C]=C([C])[C]C1([c]c([C]2)[n])[N];189.1025:[C]([C])=C1[C]2[C]=C([C])[C]C1([c][c][C]2[O])[N];190.1045:[C]([C])=C([C])C([C])(c1[c][c]c(n[c]1)[O])[N];214.1223:[c]1[c]c([c]nc1[O])C2([C]C([C])=[C][C]C2=[C])[N];215.1253:[c]1[c]c([c]nc1[O])C2([C]C([C])=[C][C]C2=[C])[N];217.0971:[C]([C])=C1[C][C](c2c([c][c]c(n2)[O])C1([C])[N])[O];218.101:[C]([C])=C1[C][C](c2c([c][c]c(n2)[O])C1([C])[N])[O];231.1494:[C]([C])=C1[C]2[C]=C([C])[C]C1(c([c][c])c([C]2[O])[n])[N];233.1534:[C]([C])=C1[C]([C]=[C][C])[C]([c]c([c][c][c][O])[C]1[N])[O];241.1319:[C]([C])=C1[C]2[C]=C([C])[C]C1(c3[c][c][c]nc3[C]2[O])[N] 258.136827816 CNP0218316 C15H18N2O2 42.0337:[C2H4N]+;80.0484:[C5H6N]+;81.0328:[C5H3O+H]+H+;82.066:[C5H8N]+;84.0806:[C5H8N+H]+H+;92.0572:[C7H9-H]+;93.0586:[C6H9N-2H]+;93.0682:[C6H9N-2H]+;97.0759:[C6H9O]+;117.0594:[C9H10-H]+;118.0636:[C8H10N-2H]+;120.0808:[C8H10N]+;121.0841:[C8H10N]+H+;125.0361:[C6H5NO2+H]+H+;125.0715:[C6H7N2O+H]+H+;144.0804:[C10H12N-2H]+;145.0828:[C10H12N-H]+;148.0751:[C9H12NO-2H]+;153.065:[C7H7N2O2+H]+H+;167.0806:[C8H9N2O2+H]+H+;169.092:[C12H13N-2H]+;172.0759:[C12H12O]+;174.1269:[C12H13N+2H]+H+;175.0867:[C11H12NO]+H+;181.0975:[C9H10N2O2+2H]+H+;186.1284:[C13H14N+H]+H+;187.1341:[C12H13N2+H]+H+;189.1025:[C12H15NO]+;190.1045:[C11H12N2O+H]+H+;214.1223:[C13H13N2O]+H+;215.1253:[C13H13N2O+H]+H+;217.0971:[C12H14N2O2-H]+;218.101:[C12H14N2O2]+;231.1494:[C14H17N2O+H]+H+;233.1534:[C14H16NO2+2H]+H+;241.1319:[C15H16N2O]+H+ UHFFFAOYSA WFICABZBCMBKJQ 380.2854676888223 42.0337_20.3;80.0484_6.9;81.0328_8.6;82.066_11.0;84.0806_115.1;92.0572_55.9;93.0586_7.1;93.0682_11.0;97.0759_23.7;117.0594_8.1;118.0636_8.6;120.0808_355.6;121.0841_35.6;125.0361_7.6;125.0715_28.8;144.0804_52.5;145.0828_8.5;148.0751_13.9;153.065_84.7;167.0806_16.9;169.092_15.1;172.0759_38.9;174.1269_12.7;175.0867_13.7;181.0975_11.7;186.1284_42.3;187.1341_8.6;189.1025_287.8;190.1045_22.0;214.1223_38.9;215.1253_6.8;217.0971_138.8;218.101_16.8;231.1494_999.0;233.1534_13.0;241.1319_7.8 36 60 547 547_CNP0218316 0.011563763316580109 0.619262496553142 InChI=1S/C14H23ClO2/c1-12(2)8-10-9(12)4-6-13(3,15)11-5-7-14(10,16)17-11/h9-11,16H,4-8H2,1-3H3 696.0;1244.0;1244.0;1504.0;1492.0;1056.0;1604.0;1234.0;1392.0;1234.0;1134.0;1404.0;1392.0;1156.0;1404.0;1492.0;796.0;1404.0;1404.0;1404.0;1404.0;1504.0;898.0;798.0;1156.0;1256.0;696.0;796.0;1504.0;360.0 2 91.0295:[C]([C])[C]([C])Cl;93.0586:[C][C][C]1[C][C][C]1[C];93.0682:[C][C][C]1[C][C][C]1[C];97.0759:[C]([C][C]([C])[C])[C][O];98.0476:[C]([C])OC([C])([C])[O];118.0636:[C]([C])C([C])([C][C])Cl;120.0808:[C][C][C]C([C])([C])Cl;125.0715:[C]1[C][C]([C]([C])[C])O[C]1[O];130.0639:[C]([C][C][C][C])[C]([C])Cl;139.0864:[C]([C])[C]([C])[C]1[C][C][C]([O])O1;140.0945:[C]([C])[C]([C])[C]1[C][C][C]([O])O1;144.0804:[C]([C][C])C([C])([C][C][C])Cl;145.0828:[C]([C][C][C]([C])[C])[C]([C])Cl;146.0587:[C]1[C][C](C([C])([C])Cl)O[C]1;148.0751:[C]([C])C([C])([C]([C][C])[O])Cl;161.1066:[C]([C][C]C([C])([C])[C])[C]([C])Cl;174.1269:[C]([C][C]1[C][C]C1([C])[C])[C]([C])Cl;175.0867:[C]([C][C][C]([C])[C])C([C])([C][O])Cl;186.1284:[C]([C][C]C([C])([C])[C])C([C])([C][C])Cl;187.1341:[C]([C][C]C([C])([C])[C])C([C])([C][C])Cl;189.1025:[C]([C][C][C]([C])[C])C([C])([C]([C])[O])Cl;190.1045:[C]([C][C][C]([C])[C])C([C])([C]([C])[O])Cl;203.1543:[C]1[C][C]2[C]([C]C2([C])[C])[C]3[C][C][C]([C]1[C])O3;204.1591:[C]1[C][C]2[C]([C]C2([C])[C])[C]3[C][C][C]([C]1[C])O3;214.1223:[C]1[C][C]([C]([C])Cl)O[C]1[C]2[C]C([C])([C])[C]2;215.1253:[C]1[C][C]([C]([C])Cl)O[C]1[C]2[C]C([C])([C])[C]2;217.0971:[C]1[C][C][C]([C])C2([C][C][C](C1([C])Cl)O2)[O];218.101:[C]1[C][C][C]([C])C2([C][C][C](C1([C])Cl)O2)[O];231.1494:[C]([C][C]([C][C]([C][C])[O])C([C])([C])[C])[C]([C])Cl;241.1319:[C]1[C][C]2[C]([C]C2([C])[C])[C]3[C][C][C](C1([C])Cl)O3 258.138657656 CNP0104021 C14H23ClO2 91.0295:[C4H7Cl]+H+;93.0586:[C7H11-2H]+;93.0682:[C7H11-2H]+;97.0759:[C6H10O-H]+;98.0476:[C5H7O2-H]+;118.0636:[C6H10Cl]+H+;120.0808:[C6H10Cl+2H]+H+;125.0715:[C7H11O2-2H]+;130.0639:[C7H11Cl]+;139.0864:[C8H13O2-2H]+;140.0945:[C8H13O2-H]+;144.0804:[C8H13Cl]+;145.0828:[C8H14Cl]+;146.0587:[C7H9ClO+H]+H+;148.0751:[C7H12ClO]+H+;161.1066:[C9H16Cl+H]+H+;174.1269:[C10H17Cl+H]+H+;175.0867:[C9H15ClO]+H+;186.1284:[C11H19Cl]+;187.1341:[C11H19Cl]+H+;189.1025:[C10H17ClO]+H+;190.1045:[C10H17ClO+H]+H+;203.1543:[C14H21O-2H]+;204.1591:[C14H21O-H]+;214.1223:[C12H17ClO+H]+H+;215.1253:[C12H17ClO+2H]+H+;217.0971:[C11H17ClO2]+H+;218.101:[C11H17ClO2+H]+H+;231.1494:[C13H22ClO+H]+H+;241.1319:[C14H21ClO]+H+ UHFFFAOYSA PRUUKHLXZOQJJG 374.837846196192 91.0295_6.8;93.0586_7.1;93.0682_11.0;97.0759_23.7;98.0476_13.0;118.0636_8.6;120.0808_355.6;125.0715_28.8;130.0639_22.0;139.0864_22.0;140.0945_33.9;144.0804_52.5;145.0828_8.5;146.0587_7.8;148.0751_13.9;161.1066_30.5;174.1269_12.7;175.0867_13.7;186.1284_42.3;187.1341_8.6;189.1025_287.8;190.1045_22.0;203.1543_94.8;204.1591_13.5;214.1223_38.9;215.1253_6.8;217.0971_138.8;218.101_16.8;231.1494_999.0;241.1319_7.8 30 60 547 547_CNP0104021 0.011203748481937323 0.5617196564569383 InChI=1S/C15H18N2O2/c1-9(18)16-14-5-3-4-11-12-8-10(19-2)6-7-13(12)17-15(11)14/h6-8,14,17H,3-5H2,1-2H3,(H,16,18) 765.0;1156.0;1324.0;1056.0;1256.0;1730.0;1256.0;1256.0;2021.0;1921.0;2020.0;1629.0;1529.0;1585.0;1685.0;1256.0;1921.0;1156.0;1256.0;1922.0;1256.0;1673.0;1773.0;1256.0;1529.0;696.0;1920.0;1256.0;1156.0;1784.0;765.0;665.0;665.0;796.0;1784.0;796.0;2284.0;1784.0;796.0;1224.0;613.0;613.0;696.0;796.0;2285.0;360.0 2 42.0337:[C]([C])=[N];80.0484:[C]([C])[C]N=[C][C];81.0328:[c][c]c([c])O[C];82.066:[C]([C])[C]N=[C][C];84.0806:[C]([C])[C]N=[C][C];92.0572:[C]1[C][C][C]c([c]1)[n];93.0586:[C][C][C][C]N=[C][C];93.0682:[C][C][C][C]N=[C][C];97.0393:C([C])(=N[C][c][n])[O];98.0476:C([C])(=N[C][c][n])[O];104.0588:[c]([c])c1c([c])[c][c]n1;117.0594:[C]1[C][C][C]c2c1[c][c]n2;118.0636:[C]1[C][C][C]c2c1[c][c]n2;120.0808:[C]1[C][C][C]([c][c]1)N=[C][C];121.0841:[C]1[C][C][C]([c][c]1)N=[C][C];125.0361:[c]1[c][c][c]c2c([C])[c]nc12;125.0715:C([C])(=N[C]([C])c([c])[n])[O];126.0396:[c]1[c][c][c]c2c([C])[c]nc12;130.0639:[c]1[c][c][c]c2c([C])[c]nc12;131.0491:[c]1[c]c([c]c([c][c])[c]1)O[C];133.0638:[c]1[c]c([c]c2[c][c]nc12)[O];139.0864:[C]1[C][C][C](c([c]1)[n])N=[C][O];140.0945:[C]1[C][C][C](c([c]1)[n])N=[C][O];144.0804:[C]([C])c1c2[c][c][c][c]c2n[c]1;145.0828:[C]1[C][C][C]c2c1c([c])c([c])n2;146.0587:[c]1[c]c([c]c2[c][c]nc12)O[C];148.0751:C([C])(=N[C]([C])c1[c][c][c]n1)[O];153.065:[C]([C][C])c1c2[c][c][c][c]c2n[c]1;154.0693:[C]([C][C])c1c2[c][c][c][c]c2n[c]1;161.1066:[C]1[C][C][C](c2c1[c][c]n2)N=[C][C];167.0806:[C]1[C][C][C]c2c1c3[c][c][c][c]c3n2;168.0886:[C]1[C][C][C]c2c1c3[c][c][c][c]c3n2;169.092:[C]1[C][C][C]c2c1c3[c][c][c][c]c3n2;172.0759:[C]([C])c1c2[c]c([c][c]c2n[c]1)O[C];174.1269:[C]1[C][C][C](c2c1[c]c([c])n2)N=[C][C];175.0867:[C]([C])c1c2[c]c([c][c]c2n[c]1)O[C];181.0975:[c]([c][c]O[C])[c]n[c][C]N=C([C])[O];187.1341:[C]1[C][C][C](c2c1c([c])c([c])n2)N=[C][C];189.1025:[C]([C][C])c1c2[c]c([c][c]c2n[c]1)O[C];190.1045:[C]1[C][C][C](c2c1[c]c([c])n2)N=C([C])[O];214.1223:[C]1[C][C][C](c2c1c3[c]c([c][c]c3n2)O[C])[N];215.1253:[C]1[C][C][C](c2c1c3[c]c([c][c]c3n2)O[C])[N];217.0971:[c]1[c]c([c]c2[c]c([C]N=C([C])[O])nc12)O[C];218.101:[c]1[c]c([c]c2[c]c([C]N=C([C])[O])nc12)O[C];233.1534:[C]([C])[C]([c]c([C])[c][c]c([c][c])O[C])N=C([C])[O];241.1319:[C]1[C][C][C](c2c1c3[c]c([c][c]c3n2)O[C])N=[C][C] 258.136827816 CNP0405326 C15H18N2O2 42.0337:[C2H2N+H]+H+;80.0484:[C5H7N-H]+;81.0328:[C5H6O-H]+;82.066:[C5H7N]+H+;84.0806:[C5H7N+2H]+H+;92.0572:[C6H8N-2H]+;93.0586:[C6H9N-2H]+;93.0682:[C6H9N-2H]+;97.0393:[C4H6N2O-H]+;98.0476:[C4H6N2O]+;104.0588:[C7H4N+H]+H+;117.0594:[C8H8N-H]+;118.0636:[C8H8N]+;120.0808:[C8H9N]+H+;121.0841:[C8H9N+H]+H+;125.0361:[C9H5N-2H]+;125.0715:[C6H8N2O]+H+;126.0396:[C9H5N-H]+;130.0639:[C9H5N+2H]+H+;131.0491:[C9H6O]+H+;133.0638:[C8H4NO+2H]+H+;139.0864:[C7H9N2O+H]+H+;140.0945:[C7H9N2O+2H]+H+;144.0804:[C10H7N+2H]+H+;145.0828:[C10H10N]+H+;146.0587:[C9H7NO]+H+;148.0751:[C8H8N2O]+;153.065:[C11H9N-2H]+;154.0693:[C11H9N-H]+;161.1066:[C10H10N2+2H]+H+;167.0806:[C12H10N-H]+;168.0886:[C12H10N]+;169.092:[C12H10N]+H+;172.0759:[C11H11NO-H]+;174.1269:[C11H11N2+2H]+H+;175.0867:[C11H11NO+H]+H+;181.0975:[C9H11N2O2+H]+H+;187.1341:[C12H12N2+2H]+H+;189.1025:[C12H13NO+H]+H+;190.1045:[C11H13N2O]+H+;214.1223:[C13H14N2O]+;215.1253:[C13H14N2O]+H+;217.0971:[C12H12N2O2]+H+;218.101:[C12H12N2O2+H]+H+;233.1534:[C14H17NO2+H]+H+;241.1319:[C15H16N2O]+H+ UHFFFAOYSA VAYAJAYMYDQCII 340.00732704522005 42.0337_20.3;80.0484_6.9;81.0328_8.6;82.066_11.0;84.0806_115.1;92.0572_55.9;93.0586_7.1;93.0682_11.0;97.0393_67.7;98.0476_13.0;104.0588_14.7;117.0594_8.1;118.0636_8.6;120.0808_355.6;121.0841_35.6;125.0361_7.6;125.0715_28.8;126.0396_10.5;130.0639_22.0;131.0491_11.2;133.0638_8.8;139.0864_22.0;140.0945_33.9;144.0804_52.5;145.0828_8.5;146.0587_7.8;148.0751_13.9;153.065_84.7;154.0693_8.8;161.1066_30.5;167.0806_16.9;168.0886_79.6;169.092_15.1;172.0759_38.9;174.1269_12.7;175.0867_13.7;181.0975_11.7;187.1341_8.6;189.1025_287.8;190.1045_22.0;214.1223_38.9;215.1253_6.8;217.0971_138.8;218.101_16.8;233.1534_13.0;241.1319_7.8 46 60 547 547_CNP0405326 0.011111717477288136 0.5284843298441574 InChI=1S/C15H18N2O2/c1-19-9-14(18)16-13-8-4-6-11-10-5-2-3-7-12(10)17-15(11)13/h2-3,5,7,13,17H,4,6,8-9H2,1H3,(H,16,18) 1309.0;2185.0;2184.0;1225.0;1325.0;1325.0;796.0;2020.0;2184.0;696.0;796.0;1529.0;1629.0;1729.0;1201.0;696.0;1937.0;1785.0;1673.0;1773.0;696.0;796.0;1685.0;1731.0;1201.0;2037.0;1585.0;1585.0;405.0;2037.0;1572.0;1325.0;1584.0;1684.0;348.0;448.0;696.0;796.0;2285.0;360.0 2 42.0337:[C]([C])[N];80.0484:[c]([c][c])[c][c][n];91.0542:[c]([c][c][c][c][C])[c];92.0572:[c]1[c][c][c]c([c]1)[n];93.0586:[c]1[c][c][c]c([c]1)[n];93.0682:[c]1[c][c][c]c([c]1)[n];103.0544:C([C]O[C])(=N[C])[O];104.0588:[c]([c])c1c([c])[c][c]n1;105.0701:[c][c][c][c][c][C][C][C];115.0552:[C]([C])N=C([C]O[C])[O];117.0594:[c]1[c][c]c2[c][c]nc2[c]1;118.0636:[C]1[C][C][C]c2c1[c][c]n2;120.0808:[C]1[C][C][C]c2c1[c][c]n2;121.0841:[C]1[C][C][C]c2c1[c][c]n2;126.0396:[c]1[c][c]c2[c]c([C])nc2[c]1;130.0639:[c]1[c][c]c2c([C])[c]nc2[c]1;131.0491:[C]1[C][C][C](c2c1[c][c]n2)[N];133.0638:[C]1[C][C][C]([c][c]1)N=C([C])[O];139.0864:[C]1[C][C][C](c([c]1)[n])N=[C][O];140.0945:[C]1[C][C][C](c([c]1)[n])N=[C][O];144.0804:[c]1[c][c]c2c([C][C])[c]nc2[c]1;145.0828:[c]1[c][c]c2c([C][C])[c]nc2[c]1;148.0751:[C]1[C][C][C]([c][c]1)N=[C][C]O[C];153.065:[c]1[c][c]c(c2[C][C][C][C][c]2)[c][c]1;154.0693:[c]1[c][c]c2c([C])c([C][C])nc2[c]1;161.1066:[C]1[C][C][C](c2c1[c]c([c][c])n2)[N];167.0806:[C]1[C][C][C](c([c]1)[n])N=C([C][O])[O];168.0886:[C]1[C][C][C](c([c]1)[n])N=C([C][O])[O];169.092:[c]1[c][c]c2c3[C][C][C][C]c3nc2[c]1;174.1269:[C]1[C][C][C](c2c1c([c])c([c][c])n2)[N];175.0867:[C]1[C][C][C](c2c1c([c])[c]n2)N=[C][O];181.0975:[C]1[C][C][C](c([c]1)[n])N=C([C]O[C])[O];189.1025:[C]1[C][C][C](c2c1[c][c]n2)N=[C][C]O[C];190.1045:[C]1[C][C][C](c2c1[c][c]n2)N=[C][C]O[C];214.1223:[c]1[c][c]c2c3[C][C][C][C](c3nc2[c]1)N=[C][O];215.1253:[c]1[c][c]c2c3[C][C][C][C](c3nc2[c]1)N=[C][O];217.0971:[c]1[c][c]c2[c]c([C]N=C([C]O[C])[O])nc2[c]1;218.101:[c]1[c][c]c2[c]c([C]N=C([C]O[C])[O])nc2[c]1;233.1534:[c]([c])c([c][C][C][C][C]N=C([C]O[C])[O])[c][c][c];241.1319:[c]1[c][c]c2c3[C][C][C][C](c3nc2[c]1)N=[C][C]O[C] 258.136827816 CNP0331570 C15H18N2O2 42.0337:[C2H3N]+H+;80.0484:[C5H5N]+H+;91.0542:[C7H6]+H+;92.0572:[C6H5N]+H+;93.0586:[C6H5N+H]+H+;93.0682:[C6H5N+H]+H+;103.0544:[C4H7NO2+H]+H+;104.0588:[C7H4N+H]+H+;105.0701:[C8H9]+;115.0552:[C5H9NO2]+;117.0594:[C8H5N+H]+H+;118.0636:[C8H8N]+;120.0808:[C8H8N+H]+H+;121.0841:[C8H8N+2H]+H+;126.0396:[C9H6N-2H]+;130.0639:[C9H7N]+H+;131.0491:[C8H8N2-H]+;133.0638:[C8H9NO-2H]+;139.0864:[C7H9N2O+H]+H+;140.0945:[C7H9N2O+2H]+H+;144.0804:[C10H9N]+H+;145.0828:[C10H9N+H]+H+;148.0751:[C9H11NO-H]+;153.065:[C12H11-2H]+;154.0693:[C11H10N-2H]+;161.1066:[C10H10N2+2H]+H+;167.0806:[C8H11N2O2]+;168.0886:[C8H11N2O2]+H+;169.092:[C12H12N-H]+;174.1269:[C11H11N2+2H]+H+;175.0867:[C10H10N2O]+H+;181.0975:[C9H14N2O2-H]+;189.1025:[C11H12N2O]+H+;190.1045:[C11H12N2O+H]+H+;214.1223:[C13H13N2O]+H+;215.1253:[C13H13N2O+H]+H+;217.0971:[C12H12N2O2]+H+;218.101:[C12H12N2O2+H]+H+;233.1534:[C14H17NO2+H]+H+;241.1319:[C15H16N2O]+H+ UHFFFAOYSA IKYGNLMNXXNVKQ 319.89007739018183 42.0337_20.3;80.0484_6.9;91.0542_863.5;92.0572_55.9;93.0586_7.1;93.0682_11.0;103.0544_167.6;104.0588_14.7;105.0701_10.3;115.0552_7.8;117.0594_8.1;118.0636_8.6;120.0808_355.6;121.0841_35.6;126.0396_10.5;130.0639_22.0;131.0491_11.2;133.0638_8.8;139.0864_22.0;140.0945_33.9;144.0804_52.5;145.0828_8.5;148.0751_13.9;153.065_84.7;154.0693_8.8;161.1066_30.5;167.0806_16.9;168.0886_79.6;169.092_15.1;174.1269_12.7;175.0867_13.7;181.0975_11.7;189.1025_287.8;190.1045_22.0;214.1223_38.9;215.1253_6.8;217.0971_138.8;218.101_16.8;233.1534_13.0;241.1319_7.8 40 60 547 547_CNP0331570 0.010857818558080035 0.5178450843125895 InChI=1S/C15H18N2O2/c1-3-4-15(18)16-8-7-11-10-17-14-9-12(19-2)5-6-13(11)14/h3-6,9-10,17H,7-8H2,1-2H3,(H,16,18) 961.0;708.0;1324.0;808.0;908.0;808.0;808.0;2648.0;1572.0;908.0;1529.0;1585.0;1685.0;1837.0;908.0;808.0;1574.0;808.0;1673.0;1773.0;765.0;865.0;348.0;448.0;1631.0;1939.0;1784.0;305.0;1784.0;613.0;713.0;908.0;1172.0;348.0;348.0;1937.0;360.0 2 42.0337:[C]([C])[N];80.0484:[C]([C])=[C][C]=N[C];81.0328:[c][c]c([c])O[C];82.066:[C]([C])=[C][C]=N[C];92.0572:[C]([C])=[C][C]=N[C][C];93.0586:[C]([C])=[C][C]=N[C][C];93.0682:[C]([C])=[C][C]=N[C][C];97.0759:[c]([c]c([c])O[C])[c];104.0588:[c]([c])c1c([C])[c]n[c]1;117.0594:[c]1[c][c][c]c2c1[c][c]n2;118.0636:[C][C]c1[c]nc([c])c1[c];120.0808:[C]([C])=[C][C]=N[C][C][c][c];121.0841:[C]([C])=[C][C]=N[C][C][c][c];125.0715:[C]([C][c][c][n])N=C([C])[O];126.0396:[c]1[c][c][c]c2c1c([C])[c]n2;130.0639:[c]1[c][c][c]c2c1c([C])[c]n2;131.0491:[c]1[c]c([c][c]c1[c][c])O[C];133.0638:[c]1[c]c([c]c2c1[c][c]n2)[O];139.0864:[C](=[C])C(=N[C][C][c][c][n])[O];140.0945:[C](=[C])C(=N[C][C][c][c][n])[O];144.0804:[c]1[c][c][c]c2c1c([C][C])[c]n2;145.0828:[c]1[c][c][c]c2c1c([C][C])[c]n2;146.0587:[c]1[c]c([c]c2c1[c][c]n2)O[C];148.0751:[c]1[c]c([c]c2c1[c][c]n2)O[C];161.1066:[c]1[c]c([c][c]c1c([C][C])[c])O[C];172.0759:[c]1[c]c([c][c]c1c([C][C][N])[c])O[C];174.1269:[C]([C])=[C][C]=N[C][C]c1[c]n[c]c1[c];175.0867:[c]1[c]c([c]c2c1c([C][C])[c]n2)O[C];187.1341:[C]([C])=[C][C]=N[C][C]c1[c]nc([c])c1[c];189.1025:[c]1[c]c([c]c2c1c([C][C][N])[c]n2)O[C];190.1045:[c]1[c]c([c]c2c1c([C][C][N])[c]n2)O[C];214.1223:[C](=[C])C(=N[C][C]c1[c]nc2[c][c][c][c]c12)[O];215.1253:[c]1[c]c([c]c2c1c([C][C]N=[C][C])[c]n2)O[C];217.0971:[c]1[c]c([c]c2c1c([C][C]N=[C][O])[c]n2)O[C];218.101:[c]1[c]c([c]c2c1c([C][C]N=[C][O])[c]n2)O[C];233.1534:[C]([C])=[C]C(=N[C][C]c([c])[c][c][c]c([c])O[C])[O];241.1319:[C]([C])=[C][C]=N[C][C]c1[c]nc2[c]c([c][c]c12)O[C] 258.136827816 CNP0385842 C15H18N2O2 42.0337:[C2H4N]+;80.0484:[C5H6N]+;81.0328:[C5H6O-H]+;82.066:[C5H6N+H]+H+;92.0572:[C6H8N-2H]+;93.0586:[C6H8N-H]+;93.0682:[C6H8N-H]+;97.0759:[C6H6O+2H]+H+;104.0588:[C7H6N]+;117.0594:[C8H4N+2H]+H+;118.0636:[C8H8N]+;120.0808:[C8H9N]+H+;121.0841:[C8H9N+H]+H+;125.0715:[C6H8N2O]+H+;126.0396:[C9H6N-2H]+;130.0639:[C9H6N+H]+H+;131.0491:[C9H7O]+;133.0638:[C8H5NO+H]+H+;139.0864:[C7H9N2O+H]+H+;140.0945:[C7H9N2O+2H]+H+;144.0804:[C10H8N+H]+H+;145.0828:[C10H8N+2H]+H+;146.0587:[C9H8NO]+;148.0751:[C9H8NO+H]+H+;161.1066:[C11H11O+H]+H+;172.0759:[C11H11NO-H]+;174.1269:[C11H11N2+2H]+H+;175.0867:[C11H12NO]+H+;187.1341:[C12H12N2+2H]+H+;189.1025:[C11H12N2O]+H+;190.1045:[C11H12N2O+H]+H+;214.1223:[C13H11N2O+2H]+H+;215.1253:[C13H12N2O+2H]+H+;217.0971:[C12H13N2O2]+;218.101:[C12H13N2O2]+H+;233.1534:[C14H17NO2+H]+H+;241.1319:[C15H16N2O]+H+ UHFFFAOYSA IOAMOUWMPXAFTO 313.45017201499314 42.0337_20.3;80.0484_6.9;81.0328_8.6;82.066_11.0;92.0572_55.9;93.0586_7.1;93.0682_11.0;97.0759_23.7;104.0588_14.7;117.0594_8.1;118.0636_8.6;120.0808_355.6;121.0841_35.6;125.0715_28.8;126.0396_10.5;130.0639_22.0;131.0491_11.2;133.0638_8.8;139.0864_22.0;140.0945_33.9;144.0804_52.5;145.0828_8.5;146.0587_7.8;148.0751_13.9;161.1066_30.5;172.0759_38.9;174.1269_12.7;175.0867_13.7;187.1341_8.6;189.1025_287.8;190.1045_22.0;214.1223_38.9;215.1253_6.8;217.0971_138.8;218.101_16.8;233.1534_13.0;241.1319_7.8 37 60 547 547_CNP0385842 0.010708757751506169 0.5100033567521827 InChI=1S/C15H18N2O2/c18-8-7-16-15(19)10-5-6-14-12(9-10)11-3-1-2-4-13(11)17-14/h5-6,9,17-18H,1-4,7-8H2,(H,16,19) 1073.0;2021.0;1837.0;1921.0;2121.0;2285.0;1673.0;1773.0;1773.0;2550.0;1920.0;2185.0;1324.0;1244.0;1324.0;1224.0;1324.0;1324.0;1244.0;1144.0;1573.0;1144.0;1224.0;1509.0;1573.0;1774.0;1244.0;2185.0;2285.0;448.0;1309.0;1937.0;973.0;1629.0;1729.0;305.0;405.0;696.0;796.0;2285.0;360.0 2 42.0337:[C][C][N];80.0484:[C]([C])c([c][C])[n];81.0328:[c][c]c([c])[C][O];82.066:[C]([C])c([c][C])[n];84.0806:[C]([C])c([c][C])[n];91.0542:[C]([C])c([c])[c][C][C];92.0572:[c]1[c][c][c][c]c1[n];93.0586:[c]1[c][c][c][c]c1[n];93.0682:[c]1[c][c][c][c]c1[n];103.0544:[C]1[C][C]c([c][c])[c][C]1;104.0588:c1([C])[c]c([c])nc1[C];105.0701:[C]([C])c([c][c])[c][C][C];115.0552:[C]([C]N=C([c][c])[O])[O];117.0594:[c]1[c][c][c]c2[c][c]nc12;118.0636:[C]1[C][C]c2[c][c]nc2[C]1;120.0808:[C]1[C][C]c2[c][c]nc2[C]1;121.0841:[C]1[C][C]c2[c][c]nc2[C]1;125.0361:[C]([C]N=C(c([c])[c])[O])[O];126.0396:[c]1[c][c][c]c2c([C])[c]nc12;130.0639:[c]1[c][c][c]c2c([C])[c]nc12;133.0638:[c]1[c]c([c][c][c]1)C(=N[C])[O];144.0804:[C]([C])c1[c]c2[c][c][c][c]c2n1;145.0828:[C]1[C][C]c2c([c])c([c])nc2[C]1;146.0587:[c]1[c]c([c]c2[c][c]nc12)[C][O];148.0751:[c]1[c]c([c][c]c1[n])C(=N[C])[O];153.065:[C]1[C][C]c(c2[c][c][c][c][c]2)[c][C]1;154.0693:[C]([C])c1c([C])c2[c][c][c][c]c2n1;167.0806:[c]([c]c([c])C(=N[C][C][O])[O])[c][n];168.0886:[c]([c]c([c])C(=N[C][C][O])[O])[c][n];169.092:[C]1[C][C]c2c3[c][c][c][c]c3nc2[C]1;172.0759:[C]([C])c1[c]c2[c]c([c][c]c2n1)[C][O];175.0867:[C]1[C][C]c2c([c][c][C][O])[c]nc2[C]1;181.0975:[C]1[C][C]c2c3[c]c([c][c]c3nc2[C]1)[C];189.1025:[C]1[C][C]c2c([c][c]C(=[N])[O])[c]nc2[C]1;190.1045:[C]1[C][C]c2c([c][c]C(=[N])[O])[c]nc2[C]1;214.1223:[C]1[C][C]c2c3[c]c([c][c]c3nc2[C]1)C(=[N])[O];215.1253:[C]1[C][C]c2c3[c]c([c][c]c3nc2[C]1)C(=[N])[O];217.0971:[c]1[c]c([c]c2c([C])[c]nc12)C(=N[C][C][O])[O];218.101:[c]1[c]c([c]c2c([C])[c]nc12)C(=N[C][C][O])[O];233.1534:[C]([C])c([c][c]c([c][c])C(=N[C][C][O])[O])[c][C][C];241.1319:[C]1[C][C]c2c3[c]c([c][c]c3nc2[C]1)C(=N[C][C])[O] 258.136827816 CNP0157706 C15H18N2O2 42.0337:[C2H2N+H]+H+;80.0484:[C5H7N-H]+;81.0328:[C5H4O]+H+;82.066:[C5H7N]+H+;84.0806:[C5H7N+2H]+H+;91.0542:[C7H8-H]+;92.0572:[C6H4N+H]+H+;93.0586:[C6H4N+2H]+H+;93.0682:[C6H4N+2H]+H+;103.0544:[C8H8-H]+;104.0588:[C7H6N]+;105.0701:[C8H9]+;115.0552:[C5H7NO2+H]+H+;117.0594:[C8H4N+2H]+H+;118.0636:[C8H9N-H]+;120.0808:[C8H9N]+H+;121.0841:[C8H9N+H]+H+;125.0361:[C6H8NO2-H]+;126.0396:[C9H6N-2H]+;130.0639:[C9H6N+H]+H+;133.0638:[C8H6NO]+H+;144.0804:[C10H8N+H]+H+;145.0828:[C10H11N]+;146.0587:[C9H5NO+2H]+H+;148.0751:[C8H7N2O]+H+;153.065:[C12H11-2H]+;154.0693:[C11H10N-2H]+;167.0806:[C8H10N2O2]+H+;168.0886:[C8H10N2O2+H]+H+;169.092:[C12H12N-H]+;172.0759:[C11H9NO]+H+;175.0867:[C11H11NO+H]+H+;181.0975:[C13H10N]+H+;189.1025:[C11H11N2O+H]+H+;190.1045:[C11H11N2O+2H]+H+;214.1223:[C13H13N2O]+H+;215.1253:[C13H13N2O+H]+H+;217.0971:[C12H12N2O2]+H+;218.101:[C12H12N2O2+H]+H+;233.1534:[C14H17NO2+H]+H+;241.1319:[C15H16N2O]+H+ UHFFFAOYSA WXFKWQAZHFKCKO 308.70359639389386 42.0337_20.3;80.0484_6.9;81.0328_8.6;82.066_11.0;84.0806_115.1;91.0542_863.5;92.0572_55.9;93.0586_7.1;93.0682_11.0;103.0544_167.6;104.0588_14.7;105.0701_10.3;115.0552_7.8;117.0594_8.1;118.0636_8.6;120.0808_355.6;121.0841_35.6;125.0361_7.6;126.0396_10.5;130.0639_22.0;133.0638_8.8;144.0804_52.5;145.0828_8.5;146.0587_7.8;148.0751_13.9;153.065_84.7;154.0693_8.8;167.0806_16.9;168.0886_79.6;169.092_15.1;172.0759_38.9;175.0867_13.7;181.0975_11.7;189.1025_287.8;190.1045_22.0;214.1223_38.9;215.1253_6.8;217.0971_138.8;218.101_16.8;233.1534_13.0;241.1319_7.8 41 60 547 547_CNP0157706 0.010729817616128522 0.5095670802777762 InChI=1S/C15H18N2O2/c1-19-12-4-5-14-13(8-12)11(9-17-14)6-7-16-15(18)10-2-3-10/h4-5,8-10,17H,2-3,6-7H2,1H3,(H,16,18) 961.0;708.0;1324.0;808.0;908.0;808.0;808.0;1572.0;908.0;1529.0;1585.0;1685.0;1921.0;908.0;808.0;1574.0;808.0;1921.0;2021.0;765.0;865.0;348.0;448.0;1631.0;1939.0;1784.0;305.0;1784.0;613.0;713.0;1156.0;1224.0;348.0;348.0;2285.0;360.0 2 42.0337:[C]([C])[N];80.0484:[C]1[C][C]1[C]=N[C];81.0328:[c][c]c([c])O[C];82.066:[C]1[C][C]1[C]=N[C];92.0572:[C]1[C][C]1[C]=N[C][C];93.0586:[C]1[C][C]1[C]=N[C][C];93.0682:[C]1[C][C]1[C]=N[C][C];104.0588:[c]([c])c1[c]c([C])[c]n1;117.0594:[c]1[c][c][c]c2[c][c]nc12;118.0636:[C][C]c1[c]nc([c])c1[c];120.0808:[C]1[C][C]1[C]=N[C][C][c][c];121.0841:[C]1[C][C]1[C]=N[C][C][c][c];125.0715:[C]([C][c][c][n])N=C([C])[O];126.0396:[c]1[c][c][c]c2c([C])[c]nc12;130.0639:[c]1[c][c][c]c2c([C])[c]nc12;131.0491:[c]1[c]c([c]c([c][c])[c]1)O[C];133.0638:[c]1[c]c([c]c2[c][c]nc12)[O];139.0864:[C]([C][c][c][n])N=C([C][C])[O];140.0945:[C]([C][c][c][n])N=C([C][C])[O];144.0804:[c]1[c][c][c]c2c([C][C])[c]nc12;145.0828:[c]1[c][c][c]c2c([C][C])[c]nc12;146.0587:[c]1[c]c([c]c2[c][c]nc12)O[C];148.0751:[c]1[c]c([c]c2[c][c]nc12)O[C];161.1066:[c]1[c]c([c]c(c([C][C])[c])[c]1)O[C];172.0759:[c]1[c]c([c]c(c([C][C][N])[c])[c]1)O[C];174.1269:[C]1[C][C]1[C]=N[C][C]c2[c]nc([c])[c]2;175.0867:[c]1[c]c([c]c2c([C][C])[c]nc12)O[C];187.1341:[C]1[C][C]1[C]=N[C][C]c2[c]nc([c])c2[c];189.1025:[c]1[c]c([c]c2c([C][C][N])[c]nc12)O[C];190.1045:[c]1[c]c([c]c2c([C][C][N])[c]nc12)O[C];214.1223:[c]1[c][c][c]c2c([C][C]N=C([C][C])[O])[c]nc12;215.1253:[C]1[C][C]1C(=N[C][C]c2[c]nc([c][c])c2[c])[O];217.0971:[c]1[c]c([c]c2c([C][C]N=[C][O])[c]nc12)O[C];218.101:[c]1[c]c([c]c2c([C][C]N=[C][O])[c]nc12)O[C];233.1534:[c][c]c([c][c]c([C][C]N=C([C]([C])[C])[O])[c])O[C];241.1319:[C]1[C][C]1[C]=N[C][C]c2[c]nc3[c][c]c([c]c23)O[C] 258.136827816 CNP0251398 C15H18N2O2 42.0337:[C2H4N]+;80.0484:[C5H6N]+;81.0328:[C5H6O-H]+;82.066:[C5H6N+H]+H+;92.0572:[C6H8N-2H]+;93.0586:[C6H8N-H]+;93.0682:[C6H8N-H]+;104.0588:[C7H6N]+;117.0594:[C8H4N+2H]+H+;118.0636:[C8H8N]+;120.0808:[C8H9N]+H+;121.0841:[C8H9N+H]+H+;125.0715:[C6H8N2O]+H+;126.0396:[C9H6N-2H]+;130.0639:[C9H6N+H]+H+;131.0491:[C9H7O]+;133.0638:[C8H5NO+H]+H+;139.0864:[C7H10N2O]+H+;140.0945:[C7H10N2O+H]+H+;144.0804:[C10H8N+H]+H+;145.0828:[C10H8N+2H]+H+;146.0587:[C9H8NO]+;148.0751:[C9H8NO+H]+H+;161.1066:[C11H11O+H]+H+;172.0759:[C11H11NO-H]+;174.1269:[C11H11N2+2H]+H+;175.0867:[C11H12NO]+H+;187.1341:[C12H12N2+2H]+H+;189.1025:[C11H12N2O]+H+;190.1045:[C11H12N2O+H]+H+;214.1223:[C13H12N2O+H]+H+;215.1253:[C13H15N2O]+;217.0971:[C12H13N2O2]+;218.101:[C12H13N2O2]+H+;233.1534:[C14H17NO2+H]+H+;241.1319:[C15H16N2O]+H+ UHFFFAOYSA HSOHROOUHRUSJR 308.4395194718732 42.0337_20.3;80.0484_6.9;81.0328_8.6;82.066_11.0;92.0572_55.9;93.0586_7.1;93.0682_11.0;104.0588_14.7;117.0594_8.1;118.0636_8.6;120.0808_355.6;121.0841_35.6;125.0715_28.8;126.0396_10.5;130.0639_22.0;131.0491_11.2;133.0638_8.8;139.0864_22.0;140.0945_33.9;144.0804_52.5;145.0828_8.5;146.0587_7.8;148.0751_13.9;161.1066_30.5;172.0759_38.9;174.1269_12.7;175.0867_13.7;187.1341_8.6;189.1025_287.8;190.1045_22.0;214.1223_38.9;215.1253_6.8;217.0971_138.8;218.101_16.8;233.1534_13.0;241.1319_7.8 36 60 547 547_CNP0251398 0.010678109936499973 0.450963108083367 InChI=1S/C15H18N2O2/c1-15(2,3)19-14(18)17-16-13-9-8-11-6-4-5-7-12(11)10-13/h4-10,16H,1-3H3,(H,17,18) 1487.0;1324.0;1487.0;1587.0;1587.0;1584.0;1684.0;611.0;1324.0;2648.0;263.0;653.0;753.0;1584.0;1584.0;405.0;405.0;1837.0;1584.0;1684.0;263.0;1937.0;1584.0;1684.0;1672.0;1572.0;1572.0;1324.0;1224.0;1784.0;1324.0;1584.0;1684.0;1584.0;1584.0;1572.0;1324.0;360.0 2 42.0337:[c]([c])[N];91.0542:[c]1[c][c]c([c])[c][c]1;92.0572:[c]1[c][c][c][c]c1[N];93.0586:[c]1[c][c][c][c]c1[N];93.0682:[c]1[c][c][c][c]c1[N];97.0393:c([c])([c])[N]N=[C][O];98.0476:c([c])([c])[N]N=[C][O];103.0544:[C]([C])([C])OC(=[N])[O];104.0588:[c]1[c][c]c([c])c([c]1)[c];105.0701:[c]([c])c([c])c([c])[c][c];115.0552:C([C])([C])([C])OC(=[N])[O];117.0594:[C]([C])([C])OC(=N[N])[O];118.0636:[C]([C])([C])OC(=N[N])[O];125.0361:[c]([c])c([c])[N]N=C([O])[O];125.0715:C([C])([C])([C])O[C]=N[N][c];126.0396:[c]1[c][c]c2[c][c][c][c]c2[c]1;130.0639:C([C])([C])([C])OC(=N[N])[O];131.0491:[c]([c])c1[c]c([c][c][c]1)[N][N];139.0864:[c]([c])[N]N=[C]OC([C])([C])[C];140.0945:[c]([c])[N]N=[C]OC([C])([C])[C];144.0804:[c]1[c][c]c2[c][c]c([c]c2[c]1)[N];145.0828:[c]([c])c1[c]c([c][c]c1[c])[N][N];146.0587:[c]1[c]c([c])[c][c]c1[N]N=[C][O];148.0751:[c]1[c]c([c])[c][c]c1[N]N=[C][O];153.065:c([c])([c])[N]N=C([O])O[C]([C])[C];154.0693:c([c])([c])[N]N=C([O])O[C]([C])[C];167.0806:[c]([c])c([c])[N]N=C([O])O[C]([C])[C];168.0886:c([c])([c])[N]N=C([O])OC([C])([C])[C];169.092:c([c])([c])[N]N=C([O])OC([C])([C])[C];175.0867:[c]([c])c1[c]c([c][c]c1[c])[N]N=[C][O];181.0975:[c]([c])c([c])[N]N=C([O])OC([C])([C])[C];189.1025:[c]1[c][c][c][c]c1[N]N=[C]OC([C])([C])[C];190.1045:[c]1[c][c][c][c]c1[N]N=[C]OC([C])([C])[C];214.1223:[c]([c])c1[c]c([c][c][c]1)[N]N=[C]OC([C])([C])[C];215.1253:[c]([c])c1[c]c([c][c][c]1)[N]N=[C]OC([C])([C])[C];217.0971:[c]([c])c1[c]c([c][c][c]1)[N]N=C([O])O[C]([C])[C];218.101:[c]1[c]c([c])[c][c]c1[N]N=C([O])OC([C])([C])[C];241.1319:[c]1[c][c]c2[c][c]c([c]c2[c]1)[N]N=[C]OC([C])([C])[C] 258.136827816 CNP0067289 C15H18N2O2 42.0337:[C2H2N+H]+H+;91.0542:[C7H5+H]+H+;92.0572:[C6H4N+H]+H+;93.0586:[C6H4N+2H]+H+;93.0682:[C6H4N+2H]+H+;97.0393:[C4H4N2O]+H+;98.0476:[C4H4N2O+H]+H+;103.0544:[C4H7NO2+H]+H+;104.0588:[C8H6+H]+H+;105.0701:[C8H6+2H]+H+;115.0552:[C5H10NO2-H]+;117.0594:[C4H8N2O2]+H+;118.0636:[C4H8N2O2+H]+H+;125.0361:[C5H5N2O2]+;125.0715:[C6H9N2O]+;126.0396:[C10H7-H]+;130.0639:[C5H11N2O2-H]+;131.0491:[C8H6N2]+H+;139.0864:[C7H10N2O]+H+;140.0945:[C7H10N2O+H]+H+;144.0804:[C10H8N+H]+H+;145.0828:[C9H7N2+H]+H+;146.0587:[C8H6N2O]+;148.0751:[C8H6N2O+H]+H+;153.065:[C7H10N2O2-H]+;154.0693:[C7H10N2O2]+;167.0806:[C8H11N2O2]+;168.0886:[C8H13N2O2-H]+;169.092:[C8H13N2O2]+;175.0867:[C10H8N2O+2H]+H+;181.0975:[C9H14N2O2-H]+;189.1025:[C11H12N2O]+H+;190.1045:[C11H12N2O+H]+H+;214.1223:[C13H14N2O]+;215.1253:[C13H14N2O]+H+;217.0971:[C12H13N2O2]+;218.101:[C12H15N2O2-H]+;241.1319:[C15H16N2O]+H+ UHFFFAOYSA ZQSLCYVJCFVCTK 272.96670004850483 42.0337_20.3;91.0542_863.5;92.0572_55.9;93.0586_7.1;93.0682_11.0;97.0393_67.7;98.0476_13.0;103.0544_167.6;104.0588_14.7;105.0701_10.3;115.0552_7.8;117.0594_8.1;118.0636_8.6;125.0361_7.6;125.0715_28.8;126.0396_10.5;130.0639_22.0;131.0491_11.2;139.0864_22.0;140.0945_33.9;144.0804_52.5;145.0828_8.5;146.0587_7.8;148.0751_13.9;153.065_84.7;154.0693_8.8;167.0806_16.9;168.0886_79.6;169.092_15.1;175.0867_13.7;181.0975_11.7;189.1025_287.8;190.1045_22.0;214.1223_38.9;215.1253_6.8;217.0971_138.8;218.101_16.8;241.1319_7.8 38 60 547 547_CNP0067289 0.010035407795857298 0.3251706379749461 InChI=1S/C15H18N2O2/c1-18-14-8-12(16)5-3-10(14)7-11-4-6-13(17)9-15(11)19-2/h3-6,8-9H,7,16-17H2,1-2H3 1224.0;1572.0;1529.0;1672.0;808.0;908.0;908.0;1672.0;708.0;1584.0;1684.0;2548.0;2648.0;1584.0;1529.0;1584.0;1684.0;1784.0;1584.0;1224.0;2548.0;1584.0;2548.0;1224.0;2648.0;1629.0;1729.0;820.0;920.0;1224.0;1584.0 2 42.0337:[c]([c])[N];80.0484:[c]([c][c])c([c])[N];81.0328:[c]([c])[c][c]O[C];82.066:[c]([c][c][C])[c][N];92.0572:[c]1[c][c][c][c]c1[N];93.0586:[c]1[c][c][c][c]c1[N];93.0682:[c]1[c][c][c][c]c1[N];97.0759:[c][c]c([C])[c]O[C];104.0588:[c]1[c]c([C])[c][c]c1[N];117.0594:[c]1[c]c([C][c])[c][c]c1[N];118.0636:[c]1[c]c([C][c])[c][c]c1[N];120.0808:[c]([c][c][C][c][c])c([c])[N];121.0841:[c]([c][c][C][c][c])c([c])[N];130.0639:[c]1[c]c([C][c][c])[c][c]c1[N];131.0491:[c]1[c]c([C][c])c([c][c]1)O[C];133.0638:[c]1[c]c([C][c])c([c]c1[N])[O];144.0804:[c][c][c][C]c1[c][c]c([c][c]1)[N];145.0828:[c][c][c][C]c1[c][c]c([c][c]1)[N];146.0587:[c]1[c]c([C][c][c])c([c]c1[N])[O];148.0751:[c]1[c]c([C][c])c([c]c1[N])O[C];161.1066:[c]([c][c][C][c][c][c]c([c])[N])[c][N];172.0759:[c]1[c]c([C]c([c])[c])c([c]c1[N])O[C];174.1269:[c]([c][c][C][c][c][c]c([c])[N])c([c])[N];175.0867:[c][c][c][C]c1[c][c]c([c]c1O[C])[N];181.0975:[c]([C][c][c]O[C])c([c]c([c])[N])O[C];189.1025:[c]1[c]c([C]c([c])[c]O[C])c([c][c]1)O[C];190.1045:[c]1[c]c([C]c([c])[c]O[C])c([c][c]1)O[C];214.1223:[c]1[c]c([C]c2[c][c]c([c]c2[O])[N])[c][c]c1[N];215.1253:[c]1[c]c([C]c2[c][c]c([c]c2[O])[N])[c][c]c1[N];217.0971:[c]1[c]c([C]c([c])c([c])O[C])c([c]c1[N])O[C];218.101:[c]1[c]c([C][c]c([c][c][N])[O])c([c]c1[N])O[C] 258.136827816 CNP0052086 C15H18N2O2 42.0337:[C2H3N]+H+;80.0484:[C5H5N]+H+;81.0328:[C5H4O]+H+;82.066:[C5H6N+H]+H+;92.0572:[C6H4N+H]+H+;93.0586:[C6H4N+2H]+H+;93.0682:[C6H4N+2H]+H+;97.0759:[C6H7O+H]+H+;104.0588:[C7H6N]+;117.0594:[C8H6N]+H+;118.0636:[C8H6N+H]+H+;120.0808:[C8H8N+H]+H+;121.0841:[C8H8N+2H]+H+;130.0639:[C9H7N]+H+;131.0491:[C9H7O]+;133.0638:[C8H7NO]+;144.0804:[C10H8N+H]+H+;145.0828:[C10H8N+2H]+H+;146.0587:[C9H8NO]+;148.0751:[C9H10NO]+;161.1066:[C10H11N2+H]+H+;172.0759:[C11H10NO]+;174.1269:[C11H12N2+H]+H+;175.0867:[C11H12NO]+H+;181.0975:[C10H12NO2+2H]+H+;189.1025:[C12H11O2+H]+H+;190.1045:[C12H11O2+2H]+H+;214.1223:[C13H12N2O+H]+H+;215.1253:[C13H12N2O+2H]+H+;217.0971:[C13H15NO2]+;218.101:[C12H13N2O2]+H+ UHFFFAOYSA JONHCPXLZRZWKC 196.82487194557692 42.0337_20.3;80.0484_6.9;81.0328_8.6;82.066_11.0;92.0572_55.9;93.0586_7.1;93.0682_11.0;97.0759_23.7;104.0588_14.7;117.0594_8.1;118.0636_8.6;120.0808_355.6;121.0841_35.6;130.0639_22.0;131.0491_11.2;133.0638_8.8;144.0804_52.5;145.0828_8.5;146.0587_7.8;148.0751_13.9;161.1066_30.5;172.0759_38.9;174.1269_12.7;175.0867_13.7;181.0975_11.7;189.1025_287.8;190.1045_22.0;214.1223_38.9;215.1253_6.8;217.0971_138.8;218.101_16.8 31 60 547 547_CNP0052086 0.009226266375816397 1.0 InChI=1S/C16H18N2O2/c1-11(19)15-13(12-7-5-4-6-8-12)9-14(20)18(3)16(15,2)10-17/h4-8,13,15H,9H2,1-3H3 1396.0;2120.0;1001.0;1001.0;1224.0;1324.0;348.0;1977.0;448.0;2120.0;653.0;696.0;796.0;1396.0;1396.0;1001.0;1496.0;1596.0;1101.0;796.0;1977.0;696.0;1539.0;1439.0;653.0;696.0;1244.0;1044.0;1396.0;1101.0;1496.0;696.0;1643.0;1743.0;1639.0;1639.0;653.0;1201.0;1101.0;1920.0;1001.0;753.0;2120.0;1539.0;1439.0;1396.0;958.0;696.0;896.0;2020.0;696.0;1244.0;796.0;1101.0;896.0;1201.0;1101.0;1158.0;1201.0;1101.0;1001.0;1001.0;696.0;796.0;796.0;1001.0;1001.0;853.0;1191.0;753.0;653.0;653.0;696.0;1001.0;1101.0;1001.0;1001.0;753.0;653.0;348.0;348.0;448.0;1496.0;1101.0;696.0;1201.0;1672.0;653.0;653.0;1629.0;1596.0;1496.0;448.0;853.0;348.0;1396.0;348.0;653.0;1324.0;653.0;753.0;405.0;305.0 2 42.0333:[N]([C])[C];55.0541:[c]([c])[C][C];56.0491:[C]([C])[N][C];57.0568:[C]([C])[N][C];65.0389:[c]([c][c][c])[c];67.0545:[c]([c][c][c])[c];77.0383:[c]1[c][c][c][c][c]1;79.0203:[c]([c])[C][C][C]=O;79.0544:[c]1[c][c][c][c][c]1;81.0704:[c]([c])c([c])[C][C];83.0596:[C]([C])(C#N)[N][C];91.0543:[c]1[c][c][c]c([c]1)[C];92.0578:[c]1[c][c][c]c([c]1)[C];93.0566:[C]([C])[C][C]([C])C#N;94.0648:[C]([C])[C][C]([C])C#N;95.0498:C([C])(C#N)([C])[N][C];95.0733:[C]([C])[C][C]([C])C#N;96.0807:[C]([C])[C][C]([C])C#N;97.0844:C([C])(C#N)([C])[N][C];103.0536:[c]1[c][c][c]c([c]1)[C][C];105.0449:[c]([c])c([c])[C][C][C]=O;105.0701:[c]1[c][c][c]c([c]1)[C][C];107.0664:[C]([C])N([C])[C]([C])C#N;109.0764:[C]([C])N([C])[C]([C])C#N;110.0605:C([C])([C][C]([C])C#N)=O;111.0549:[C]([C])(C#N)N([C])[C]=O;115.0549:[c]1[c][c][c]c([c]1)[C]([C])[C];117.0697:[c]1[c][c][c]c([c]1)[C]([C])[C];123.0918:[C]([C])[C]C([C])(C#N)[N][C];124.0756:C([C])([C]([C])[C]([C])C#N)=O;124.0995:[C]([C])[C]C([C])(C#N)[N][C];125.0793:C([C])(N([C])[C]([C])C#N)=O;126.0917:C([C])([C]C([C])([C])[N][C])=O;127.0945:C([C])([C]C([C])([C])[N][C])=O;128.052:[c]1[c][c][c]c([c]1)[C][C][C][C];128.0603:[c]1[c][c][c]c([c]1)[C][C][C][C];133.0755:[c]1[c][c][c]c([c]1)[C][C][C]=O;134.0601:C([C])([C]([C][C])[C]([C])C#N)=O;135.0596:C([C])([C]([C][C])[C]([C])C#N)=O;135.0918:[c]([c])c([c])[C]([C])[C]C([C])=O;136.0763:C([C])([C]([C][C])[C]([C])C#N)=O;137.0707:C([C])([C]C([C])(C#N)[N][C])=O;137.1052:[c]([c])c([c])[C]([C])[C]C([C])=O;143.0818:[c]1[c][c][c]c([c]1)[C]([C])[C][C][C];144.0827:[c]1[c][c][c]c([c]1)[C]([C])[C][C][C];145.0797:[c]1[c][c][c]c([c]1)[C][C][C][N][C];146.0597:[c]1[c][c][c]c([c]1)[C][C]C([N])=O;147.0912:[c]1[c][c][c]c([c]1)[C][C]C([C])=O;148.0728:[C]1[C]C(N([C])C([C])(C#N)[C]1)=O;149.1068:[c]([c])c([c][c])[C]([C])[C]C([C])=O;151.0861:[C]1[C]C(N([C])C([C])(C#N)[C]1)=O;152.0713:C([C])([C][C]([C])N([C])C([C])=O)=O;152.0943:[C]1[C]C(N([C])C([C])(C#N)[C]1)=O;153.0688:C([C])([C]C([C])(C#N)[N][C]=O)=O;153.1019:[C]1[C]C(N([C])C([C])(C#N)[C]1)=O;154.1057:C([C])([C]([C])C([C])(C#N)[N][C])=O;158.0936:[c]1[c][c][c]c([c]1)[C][C][C]([C])C#N;162.0553:C([C])([C]([C][C][C]=O)[C]([C])C#N)=O;163.0865:C([C])([C]([C][C])C([C])(C#N)[N][C])=O;164.0922:C([C])([C]([C][C])C([C])(C#N)[N][C])=O;165.1022:C([C])([C]([C][C])C([C])(C#N)[N][C])=O;166.1058:C([C])([C]([C][C])C([C])(C#N)[N][C])=O;167.0748:C([C])([C]C([C])(C#N)N([C])[C]=O)=O;168.0815:C([C])([C]C([C])(C#N)N([C])[C]=O)=O;169.1002:C([C])([C]1[C][C]C(N([C])[C]1[C])=O)=O;170.0962:[c]1[c][c][c]c([c]1)[C]([C])[C][C]([C])C#N;175.0867:[c]1[c][c][c]c([c]1)[C]([C]C([N][C])=O)[C];176.0701:C([C])([C]1[C][C]C([N]C1([C])C#N)=O)=O;176.0932:[C]([C])[C]1[C][C]C(N([C])C1([C])C#N)=O;177.074:C([C])([C]1[C][C]C([N]C1([C])C#N)=O)=O;178.0753:C([C])([C]1[C][C]C([N]C1([C])C#N)=O)=O;179.0711:C([C])([C]1[C][C]C([N]C1([C])C#N)=O)=O;180.0896:C([C])([C]C([C])(C#N)N([C])C([C])=O)=O;184.0703:[c]1[c][c][c]c([c]1)[C][C]([C]=O)[C]([C])C#N;184.1116:[c]1[c][c][c]c([c]1)[C][C]C([C])(C#N)[N][C];185.0966:[c]1[c][c][c]c([c]1)[C][C]C([C])(C#N)[N][C];186.1268:[c]1[c][c][c]c([c]1)[C][C]C([C])(C#N)[N][C];187.0869:[c]1[c][c][c]c([c]1)[C]([C][C]=O)[C]C([C])=O;188.0943:[c]1[c][c][c]c([c]1)[C]([C][C]=O)[C]C([C])=O;193.0968:C([C])([C]1[C][C]C(N([C])C1([C])C#N)=O)=O;194.0995:C([C])([C]1[C][C]C(N([C])C1([C])C#N)=O)=O;195.1033:C([C])([C]1[C][C]C(N([C])C1([C])C#N)=O)=O;196.1104:[c]1[c][c][c]c([c]1)[C]([C])[C]([C][C])[C]([C])C#N;198.128:[c]1[c][c][c]c([c]1)[C]([C])[C]C([C])(C#N)[N][C];201.1022:[c]1[c][c][c]c([c]1)[C]2[C]C(N([C])[C]([C])[C]2)=O;202.1056:[c]1[c][c][c]c([c]1)[C][C]C([N][C]([C])C#N)=O;203.1083:[c]([c])c([c])[C]1[C]C(N([C])C([C])(C#N)[C]1)=O;212.1068:[c]1[c][c][c]c([c]1)[C]2[C]C([N]C([C])(C#N)[C]2)=O;213.1034:[c]1[c][c][c]c([c]1)[C]([C])[C](C([C])=O)[C]([C])C#N;215.0803:[c]([c])[c][C]1[C]C([N]C([C])(C#N)[C]1C([C])=O)=O;215.1546:[c]1[c][c][c]c([c]1)[C][C]([C][C])C([C])(C#N)[N][C];225.136:[c]1[c][c][c]c([c]1)[C]([C])[C]([C][C])C([C])(C#N)[N][C];226.1225:[c]1[c][c][c]c([c]1)[C]2[C]C(N([C])C([C])(C#N)[C]2)=O;227.0897:[c]1[c][c][c]c([c]1)[C]2[C]C([N][C]([C])[C]2C([C])=O)=O;227.1236:[c]1[c][c][c]c([c]1)[C]2[C]C(N([C])C([C])(C#N)[C]2)=O;227.1547:[c]1[c][c][c]c([c]1)[C]([C])[C]([C][C])C([C])(C#N)[N][C];228.125:[c]1[c][c][c]c([c]1)[C]2[C]C(N([C])C([C])(C#N)[C]2)=O;229.0971:[c]1[c][c][c]c([c]1)[C]2[C]C([N][C]([C])[C]2C([C])=O)=O;230.0991:[c]([c])[c][C]1[C]C(N([C])C([C])(C#N)[C]1C([C])=O)=O;243.1491:[c]1[c][c][c]c([c]1)[C]([C])[C](C([C])=O)C([C])(C#N)[N][C];244.1527:[c]1[c][c][c]c([c]1)[C]([C])[C](C([C])=O)C([C])(C#N)[N][C];254.1168:[c]1[c][c][c]c([c]1)[C]2[C]C([N]C([C])(C#N)[C]2C([C])=O)=O;255.1221:[c]1[c][c][c]c([c]1)[C]2[C]C([N]C([C])(C#N)[C]2C([C])=O)=O 270.136827816 CNP0062822 C16H18N2O2 42.0333:[C2H3N]+H+;55.0541:[C4H4+2H]+H+;56.0491:[C3H6N]+;57.0568:[C3H6N]+H+;65.0389:[C5H5]+;67.0545:[C5H5+H]+H+;77.0383:[C6H5]+;79.0203:[C5H4O-H]+;79.0544:[C6H5+H]+H+;81.0704:[C6H6+2H]+H+;83.0596:[C4H6N2]+H+;91.0543:[C7H6]+H+;92.0578:[C7H6+H]+H+;93.0566:[C6H7N]+;94.0648:[C6H7N]+H+;95.0498:[C5H7N2]+;95.0733:[C6H7N+H]+H+;96.0807:[C6H7N+2H]+H+;97.0844:[C5H7N2+H]+H+;103.0536:[C8H8-H]+;105.0449:[C7H6O-H]+;105.0701:[C8H8]+H+;107.0664:[C6H8N2-H]+;109.0764:[C6H8N2]+H+;110.0605:[C6H7NO]+H+;111.0549:[C5H6N2O]+H+;115.0549:[C9H9-2H]+;117.0697:[C9H9]+;123.0918:[C7H10N2]+H+;124.0756:[C7H8NO+H]+H+;124.0995:[C7H10N2+H]+H+;125.0793:[C6H8N2O]+H+;126.0917:[C7H10NO+H]+H+;127.0945:[C7H10NO+2H]+H+;128.052:[C10H10-2H]+;128.0603:[C10H10-2H]+;133.0755:[C9H8O]+H+;134.0601:[C8H10NO-2H]+;135.0596:[C8H10NO-H]+;135.0918:[C9H10O]+H+;136.0763:[C8H10NO]+;137.0707:[C7H10N2O-H]+;137.1052:[C9H10O+2H]+H+;143.0818:[C11H12-H]+;144.0827:[C11H12]+;145.0797:[C10H11N]+;146.0597:[C9H8NO]+;147.0912:[C10H10O]+H+;148.0728:[C8H10N2O-2H]+;149.1068:[C10H11O+H]+H+;151.0861:[C8H10N2O]+H+;152.0713:[C8H12NO2-2H]+;152.0943:[C8H10N2O+H]+H+;153.0688:[C7H7N2O2+H]+H+;153.1019:[C8H10N2O+2H]+H+;154.1057:[C8H11N2O+2H]+H+;158.0936:[C11H10N+H]+H+;162.0553:[C9H10NO2-2H]+;163.0865:[C9H13N2O-2H]+;164.0922:[C9H13N2O-H]+;165.1022:[C9H13N2O]+;166.1058:[C9H13N2O]+H+;167.0748:[C8H10N2O2]+H+;168.0815:[C8H10N2O2+H]+H+;169.1002:[C9H13NO2+H]+H+;170.0962:[C12H12N]+;175.0867:[C11H12NO]+H+;176.0701:[C9H10N2O2-2H]+;176.0932:[C10H13N2O-H]+;177.074:[C9H10N2O2-H]+;178.0753:[C9H10N2O2]+;179.0711:[C9H10N2O2]+H+;180.0896:[C9H12N2O2]+;184.0703:[C12H10NO]+;184.1116:[C12H13N2-H]+;185.0966:[C12H13N2]+;186.1268:[C12H13N2]+H+;187.0869:[C12H12O2-H]+;188.0943:[C12H12O2]+;193.0968:[C10H13N2O2]+;194.0995:[C10H13N2O2]+H+;195.1033:[C10H13N2O2+H]+H+;196.1104:[C14H15N-H]+;198.128:[C13H15N2-H]+;201.1022:[C13H15NO]+;202.1056:[C12H11N2O+2H]+H+;203.1083:[C12H13N2O+H]+H+;212.1068:[C13H12N2O]+;213.1034:[C14H15NO]+;215.0803:[C12H12N2O2-H]+;215.1546:[C14H16N2+2H]+H+;225.136:[C15H18N2-H]+;226.1225:[C14H15N2O-H]+;227.0897:[C14H15NO2-2H]+;227.1236:[C14H15N2O]+;227.1547:[C15H18N2]+H+;228.125:[C14H15N2O]+H+;229.0971:[C14H15NO2]+;230.0991:[C13H15N2O2-H]+;243.1491:[C15H18N2O]+H+;244.1527:[C15H18N2O+H]+H+;254.1168:[C15H15N2O2-H]+;255.1221:[C15H15N2O2]+ UHFFFAOYSA WUTYHTAHLPCSRI 1278.4940772085554 42.0333_9.1;55.0541_11.4;56.0491_14.9;57.0568_11.4;65.0389_13.8;67.0545_10.0;77.0383_10.4;79.0203_8.7;79.0544_9.3;81.0704_8.9;83.0596_17.4;91.0543_435.9;92.0578_21.8;93.0566_12.7;94.0648_30.9;95.0498_16.5;95.0733_8.5;96.0807_399.6;97.0844_25.4;103.0536_49.0;105.0449_8.5;105.0701_32.7;107.0664_12.9;109.0764_59.9;110.0605_34.5;111.0549_23.6;115.0549_18.2;117.0697_16.0;123.0918_27.2;124.0756_290.6;124.0995_61.8;125.0793_30.9;126.0917_103.5;127.0945_13.6;128.052_10.9;128.0603_9.8;133.0755_18.0;134.0601_236.1;135.0596_27.2;135.0918_15.1;136.0763_43.6;137.0707_52.7;137.1052_7.8;143.0818_9.4;144.0827_9.6;145.0797_7.6;146.0597_21.8;147.0912_18.0;148.0728_9.6;149.1068_10.4;151.0861_32.7;152.0713_27.2;152.0943_326.9;153.0688_9.1;153.1019_161.7;154.1057_15.8;158.0936_10.7;162.0553_90.8;163.0865_56.3;164.0922_7.4;165.1022_99.9;166.1058_17.6;167.0748_12.2;168.0815_14.9;169.1002_9.6;170.0962_13.4;175.0867_20.0;176.0701_94.5;176.0932_10.5;177.074_8.4;178.0753_11.4;179.0711_12.2;180.0896_58.1;184.0703_9.6;184.1116_38.1;185.0966_7.4;186.1268_21.8;187.0869_47.2;188.0943_16.3;193.0968_999.0;194.0995_65.4;195.1033_16.2;196.1104_7.3;198.128_21.8;201.1022_635.7;202.1056_69.0;203.1083_8.0;212.1068_74.5;213.1034_14.2;215.0803_7.8;215.1546_65.4;225.136_10.5;226.1225_32.7;227.0897_9.1;227.1236_7.3;227.1547_8.7;228.125_70.8;229.0971_563.1;230.0991_85.4;243.1491_653.9;244.1527_94.5;254.1168_87.2;255.1221_13.1 103 126 827 827_CNP0062822 1.0 0.9819053695646096 InChI=1S/C16H18N2O2/c1-11(2)9-14-15(19)17-13(16(20)18(14)3)10-12-7-5-4-6-8-12/h4-11H,1-3H3,(H,17,19) 1265.0;712.0;1101.0;1201.0;1224.0;753.0;348.0;1834.0;448.0;1158.0;1058.0;1378.0;958.0;1266.0;612.0;712.0;970.0;970.0;1070.0;753.0;653.0;653.0;753.0;653.0;2185.0;1834.0;1478.0;1378.0;1278.0;710.0;1378.0;2342.0;1353.0;961.0;1553.0;1061.0;970.0;796.0;1070.0;696.0;696.0;796.0;1056.0;1056.0;1256.0;1861.0;1201.0;1101.0;1001.0;2342.0;1353.0;1353.0;1453.0;696.0;1201.0;1013.0;1222.0;1113.0;896.0;1213.0;1365.0;1661.0;1158.0;972.0;1072.0;1001.0;1001.0;753.0;653.0;653.0;753.0;708.0;853.0;708.0;753.0;653.0;653.0;612.0;1001.0;1201.0;1365.0;348.0;348.0;448.0;1013.0;1213.0;1101.0;1201.0;1784.0;753.0;653.0;612.0;1013.0;753.0;348.0;653.0;1213.0;653.0;448.0;1324.0;653.0;753.0;405.0;305.0 2 42.0333:n([C])[c];55.0541:[C]([C])([C])[C];56.0491:c(=[C])n[C];57.0568:c(=[C])n[C];65.0389:[c]([c][c][c])[c];67.0545:[C]([C])([C])[C]=[c];77.0383:[c]1[c][c][c][c][c]1;79.0203:[c]([c])[C]=cc=O;79.0544:[c]1[c][c][c][c][c]1;80.0487:[C]([C])([C])[C]=c[n];81.0572:[C]([C])([C])[C]=c[n];81.0704:[C]([C])([C])[C]=c[c];82.0646:[C]([C])([C])[C]=c[n];83.0596:[C]([C])[C]=c[c][O];91.0543:[c]1[c][c][c]c([c]1)[C];92.0578:[c]1[c][c][c]c([c]1)[C];93.0566:[C]([C])([C])[C]=c[c][n];94.0648:[C]([C])([C])[C]=c[c][n];95.0733:[C]([C])([C])[C]=c[c][n];96.0807:[C]([C])([C])[C]=cn[C];97.0844:[C]([C])([C])[C]=cn[C];98.0962:[C]([C])([C])[C]=cn[C];99.1:[C]([C])([C])[C]=cn[C];103.0536:[c]1[c][c][c]c([c]1)[C]=[c];104.0497:[c]([c])c([c][c])[C]=c[n];105.0449:[c]([c])c([c])[C]=cc=O;106.0645:[C]([C])([C])[C]=c([c])n[C];107.0664:[C]([C])([C])[C]=c([c])n[C];108.0804:[C]([C])([C])[C]=c([c])n[C];110.0605:[C]([C])([C])[C]=cc([n])[O];110.0956:[C]([C])([C])[C]=c([c])n[C];111.0549:[c][C]=c(c(n[C])=O)[n];115.0549:[c]1[c][c][c]c([c]1)[C]=c[c];117.058:[c]1[c][c][c]c([c]1)[C]=c[n];117.0697:[c]1[c][c][c]c([c]1)[C]=c[c];118.0651:[c]1[c][c][c]c([c]1)[C]=c[n];123.0918:[C]([C])([C])[C]=c([c][n])n[C];124.0756:[C]([C])([C])[C]=cn([C])c=O;124.0995:[C]([C])([C])[C]=c([c][n])n[C];125.0793:[C]([C])([C])[C]=cn([C])c=O;126.0917:[C]([C])([C])[C]=cn([C])c=O;127.0945:[C]([C])([C])[C]=cn([C])c=O;128.052:[c]1[c][c][c]c([c]1)[C]=cn[c];128.0603:[c]1[c][c][c]c([c]1)[C]=cn[c];130.0642:[c]1[c][c][c]c([c]1)[C]=cn[c];131.0687:[c]1[c][c][c]c([c]1)[C]=c([c])[n];134.0601:[C]([C])([C])[C]=cc(nc=[C])[O];135.0596:[C]([C])([C])[C]=cc(nc=[C])[O];136.0763:[C]([C])([C])[C]=cc(nc=[C])[O];137.0707:[c]([c])[c][C]=c(c(n[C])=O)[n];143.0818:[c]1[c][c][c]c([c]1)[C]=c[c]n[C];144.0827:[c]1[c][c][c]c([c]1)[C]=c[c]n[C];145.0797:[c]1[c][c][c]c([c]1)[C]=c[c]n[C];146.0597:[c]1[c][c][c]c([c]1)[C]=cn[c][O];148.0728:[C]([C])([C])[C]=cn([C])c(c=[C])=O;151.0861:[C]([C])([C])[C]=c([c][n])n([C])c=O;152.0713:[C]([C])([C])[C]=cc(n[c]c=O)[O];152.0943:[C]([C])([C])[C]=c([c][n])n([C])c=O;153.0688:c1(=[C])c(n([C])c(=[C])c(n1)[O])=O;153.1019:[C]([C])([C])[C]=c([c][n])n([C])c=O;154.1057:[C]([C])([C])[C]=c(c(n[c])[O])n[C];158.0936:[c]1[c][c][c]c([c]1)[C]=c([c]n[C])[n];162.0553:[C]([C])([C])[C]=cc(nc(=[C])c=O)[O];163.0865:[C]([C])([C])[C]=c1[c]n[c]c(n1[C])=O;164.0922:[C]([C])([C])[C]=c1[c]n[c]c(n1[C])=O;165.1022:[C]([C])([C])[C]=c(c(nc=[C])[O])n[C];166.1058:[C]([C])([C])[C]=c(c(nc=[C])[O])n[C];167.0748:[C]([C])([C])[C]=c(c([n])[O])n([C])c=O;168.0815:[C]([C])([C])[C]=c(c([n])[O])n([C])c=O;169.1002:[C]([C])([C])[C]=c(c([n])[O])n([C])c=O;170.0962:[C]([C])([C])[C]=c(c([n])[O])n([C])c=O;175.0867:[C]([C])([C])[C]=c1[c]nc(=[C])c(n1[C])=O;176.0701:[C]([C])([C])[C]=c1c(nc(=[C])c(n1)=O)[O];176.0932:[C]([C])([C])[C]=c1[c]nc(=[C])c(n1[C])=O;177.074:[C]([C])([C])[C]=c1c(nc(=[C])c(n1)=O)[O];178.0753:[C]([C])([C])[C]=c1c(nc(=[C])c(n1)=O)[O];179.0711:[C]([C])([C])[C]=c1c(nc(=[C])c(n1)=O)[O];180.0896:[C]([C])([C])[C]=c1c(n[c]c(n1[C])=O)[O];184.0703:[c]1[c][c][c]c([c]1)[C]=cc(n([C])c=[C])=O;187.0869:[c]1[c][c][c]c([c]1)[C]=cc(n([C])c=[C])=O;188.0943:[c]1[c][c][c]c([c]1)[C]=cnc([c]n[C])[O];193.0968:[C]([C])([C])[C]=c1c(nc(=[C])c(n1[C])=O)[O];194.0995:[C]([C])([C])[C]=c1c(nc(=[C])c(n1[C])=O)[O];195.1033:[C]([C])([C])[C]=c1c(nc(=[C])c(n1[C])=O)[O];196.1104:[c]1[c][c][c]c([c]1)[C]=cn[c]c=[C][C]([C])[C];198.128:[c]1[c][c][c]c([c]1)[C]=cn[c]c=[C][C]([C])[C];201.1022:[c]1[c][c][c]c([c]1)[C]=cnc(c(=[C])n[C])[O];202.1056:[c]1[c][c][c]c([c]1)[C]=cnc(c(=[C])n[C])[O];203.1083:[C]([C])([C])[C]=c1[c]nc(=[C][c][c])c(n1[C])=O;212.1068:[c]1[c][c][c]c([c]1)[C]=cnc(c=[C][C]([C])[C])[O];213.1034:[c]1[c][c][c]c([c]1)[C]=cnc(c=[C][C]([C])[C])[O];215.0803:[c]1[c][c][c]c([c]1)[C]=c2c(n([C])[c]c(n2)[O])=O;225.136:[c]1[c][c][c]c([c]1)[C]=cn[c]c(=[C][C]([C])[C])n[C];226.1225:[c]1[c][c][c]c([c]1)[C]=cc(n([C])c=[C][C]([C])[C])=O;227.0897:[c]1[c][c][c]c([c]1)[C]=c2c(n([C])c(=[C])c(n2)[O])=O;227.1236:[c]1[c][c][c]c([c]1)[C]=cc(n([C])c=[C][C]([C])[C])=O;227.1547:[c]1[c][c][c]c([c]1)[C]=cn[c]c(=[C][C]([C])[C])n[C];228.125:[c]1[c][c][c]c([c]1)[C]=cc(n([C])c=[C][C]([C])[C])=O;229.0971:[c]1[c][c][c]c([c]1)[C]=c2c(n([C])c(=[C])c(n2)[O])=O;230.0991:[c]([c])[c][C]=c1c(n([C])c(=[C][C]([C])[C])c(n1)[O])=O;243.1491:[c]1[c][c][c]c([c]1)[C]=cnc(c(=[C][C]([C])[C])n[C])[O];244.1527:[c]1[c][c][c]c([c]1)[C]=cnc(c(=[C][C]([C])[C])n[C])[O];254.1168:[c]1[c][c][c]c([c]1)[C]=c2c(nc(=[C][C]([C])[C])c(n2)[O])=O;255.1221:[c]1[c][c][c]c([c]1)[C]=c2c(nc(=[C][C]([C])[C])c(n2)[O])=O 270.136827816 CNP0231365 C16H18N2O2 42.0333:[C2H3N]+H+;55.0541:[C4H8-H]+;56.0491:[C3H4N+H]+H+;57.0568:[C3H4N+2H]+H+;65.0389:[C5H5]+;67.0545:[C5H8-H]+;77.0383:[C6H5]+;79.0203:[C5H2O]+H+;79.0544:[C6H5+H]+H+;80.0487:[C5H8N-2H]+;81.0572:[C5H8N-H]+;81.0704:[C6H7+H]+H+;82.0646:[C5H8N]+;83.0596:[C5H6O]+H+;91.0543:[C7H6]+H+;92.0578:[C7H6+H]+H+;93.0566:[C6H7N]+;94.0648:[C6H7N]+H+;95.0733:[C6H7N+H]+H+;96.0807:[C6H11N-H]+;97.0844:[C6H11N]+;98.0962:[C6H11N]+H+;99.1:[C6H11N+H]+H+;103.0536:[C8H6]+H+;104.0497:[C7H5N]+H+;105.0449:[C7H4O]+H+;106.0645:[C7H10N-2H]+;107.0664:[C7H10N-H]+;108.0804:[C7H10N]+;110.0605:[C6H9NO-H]+;110.0956:[C7H10N+H]+H+;111.0549:[C5H4N2O+2H]+H+;115.0549:[C9H6]+H+;117.058:[C8H6N]+H+;117.0697:[C9H6+2H]+H+;118.0651:[C8H6N+H]+H+;123.0918:[C7H10N2]+H+;124.0756:[C7H11NO-H]+;124.0995:[C7H10N2+H]+H+;125.0793:[C7H11NO]+;126.0917:[C7H11NO]+H+;127.0945:[C7H11NO+H]+H+;128.052:[C9H5N]+H+;128.0603:[C9H5N]+H+;130.0642:[C9H5N+2H]+H+;131.0687:[C9H6N+2H]+H+;134.0601:[C8H10NO-2H]+;135.0596:[C8H10NO-H]+;136.0763:[C8H10NO]+;137.0707:[C7H6N2O+2H]+H+;143.0818:[C10H9N]+;144.0827:[C10H9N]+H+;145.0797:[C10H9N+H]+H+;146.0597:[C9H7NO]+H+;148.0728:[C9H12NO-2H]+;151.0861:[C8H10N2O]+H+;152.0713:[C8H9NO2]+H+;152.0943:[C8H10N2O+H]+H+;153.0688:[C7H6N2O2+2H]+H+;153.1019:[C8H10N2O+2H]+H+;154.1057:[C8H12N2O+H]+H+;158.0936:[C10H9N2]+H+;162.0553:[C9H10NO2-2H]+;163.0865:[C9H10N2O]+H+;164.0922:[C9H10N2O+H]+H+;165.1022:[C9H13N2O]+;166.1058:[C9H13N2O]+H+;167.0748:[C8H12N2O2-H]+;168.0815:[C8H12N2O2]+;169.1002:[C8H12N2O2]+H+;170.0962:[C8H12N2O2+H]+H+;175.0867:[C10H11N2O]+;176.0701:[C9H10N2O2-2H]+;176.0932:[C10H11N2O]+H+;177.074:[C9H10N2O2-H]+;178.0753:[C9H10N2O2]+;179.0711:[C9H10N2O2]+H+;180.0896:[C9H12N2O2]+;184.0703:[C12H10NO]+;187.0869:[C12H10NO+2H]+H+;188.0943:[C11H10N2O+H]+H+;193.0968:[C10H13N2O2]+;194.0995:[C10H13N2O2]+H+;195.1033:[C10H13N2O2+H]+H+;196.1104:[C14H13N]+H+;198.128:[C14H13N+2H]+H+;201.1022:[C12H11N2O+H]+H+;202.1056:[C12H11N2O+2H]+H+;203.1083:[C12H12N2O+2H]+H+;212.1068:[C14H15NO-H]+;213.1034:[C14H15NO]+;215.0803:[C12H10N2O2]+H+;225.136:[C15H16N2]+H+;226.1225:[C15H17NO-H]+;227.0897:[C13H11N2O2]+;227.1236:[C15H17NO]+;227.1547:[C15H16N2+2H]+H+;228.125:[C15H17NO]+H+;229.0971:[C13H11N2O2+H]+H+;230.0991:[C13H15N2O2-H]+;243.1491:[C15H18N2O]+H+;244.1527:[C15H18N2O+H]+H+;254.1168:[C15H15N2O2-H]+;255.1221:[C15H15N2O2]+ UHFFFAOYSA CTZGZVHXTTYHAK 1255.3601993676311 42.0333_9.1;55.0541_11.4;56.0491_14.9;57.0568_11.4;65.0389_13.8;67.0545_10.0;77.0383_10.4;79.0203_8.7;79.0544_9.3;80.0487_15.3;81.0572_16.2;81.0704_8.9;82.0646_50.9;83.0596_17.4;91.0543_435.9;92.0578_21.8;93.0566_12.7;94.0648_30.9;95.0733_8.5;96.0807_399.6;97.0844_25.4;98.0962_181.6;99.1_10.4;103.0536_49.0;104.0497_16.9;105.0449_8.5;106.0645_59.9;107.0664_12.9;108.0804_116.2;110.0605_34.5;110.0956_9.3;111.0549_23.6;115.0549_18.2;117.058_13.1;117.0697_16.0;118.0651_56.3;123.0918_27.2;124.0756_290.6;124.0995_61.8;125.0793_30.9;126.0917_103.5;127.0945_13.6;128.052_10.9;128.0603_9.8;130.0642_21.8;131.0687_8.7;134.0601_236.1;135.0596_27.2;136.0763_43.6;137.0707_52.7;143.0818_9.4;144.0827_9.6;145.0797_7.6;146.0597_21.8;148.0728_9.6;151.0861_32.7;152.0713_27.2;152.0943_326.9;153.0688_9.1;153.1019_161.7;154.1057_15.8;158.0936_10.7;162.0553_90.8;163.0865_56.3;164.0922_7.4;165.1022_99.9;166.1058_17.6;167.0748_12.2;168.0815_14.9;169.1002_9.6;170.0962_13.4;175.0867_20.0;176.0701_94.5;176.0932_10.5;177.074_8.4;178.0753_11.4;179.0711_12.2;180.0896_58.1;184.0703_9.6;187.0869_47.2;188.0943_16.3;193.0968_999.0;194.0995_65.4;195.1033_16.2;196.1104_7.3;198.128_21.8;201.1022_635.7;202.1056_69.0;203.1083_8.0;212.1068_74.5;213.1034_14.2;215.0803_7.8;225.136_10.5;226.1225_32.7;227.0897_9.1;227.1236_7.3;227.1547_8.7;228.125_70.8;229.0971_563.1;230.0991_85.4;243.1491_653.9;244.1527_94.5;254.1168_87.2;255.1221_13.1 104 126 827 827_CNP0231365 0.0027265602939366487 0.9797927125004962 InChI=1S/C16H18N2O2/c1-11(2)9-13-16(20)18(3)14(15(19)17-13)10-12-7-5-4-6-8-12/h4-11H,1-3H3,(H,17,19) 1265.0;712.0;1101.0;1201.0;1224.0;753.0;348.0;1158.0;448.0;1877.0;1061.0;1353.0;961.0;1058.0;612.0;712.0;1056.0;1056.0;710.0;1156.0;1256.0;1861.0;653.0;1977.0;2142.0;1877.0;1553.0;1453.0;796.0;1353.0;1934.0;1378.0;958.0;1058.0;1977.0;1661.0;710.0;1661.0;610.0;610.0;710.0;970.0;970.0;753.0;653.0;653.0;1018.0;1201.0;1101.0;1001.0;1934.0;1278.0;1378.0;1478.0;610.0;1201.0;1013.0;1222.0;1113.0;896.0;1213.0;1365.0;1070.0;1158.0;972.0;1072.0;1001.0;1001.0;753.0;653.0;653.0;753.0;610.0;853.0;708.0;753.0;653.0;653.0;612.0;1001.0;1201.0;1365.0;348.0;348.0;448.0;1013.0;1213.0;1101.0;1201.0;1784.0;753.0;653.0;612.0;1013.0;753.0;348.0;653.0;1213.0;653.0;448.0;1324.0;653.0;753.0;405.0;305.0 2 42.0333:n([C])[c];55.0541:[C]([C])([C])[C];56.0491:c(=[C])n[C];57.0568:c(=[C])n[C];65.0389:[c]([c][c][c])[c];67.0545:[C]([C])([C])[C]=[c];77.0383:[c]1[c][c][c][c][c]1;79.0203:[C]([C])[C]=cc=O;79.0544:[c]1[c][c][c][c][c]1;80.0487:[c]([c])[C]=cn[C];81.0572:[C]([C])([C])[C]=c[n];81.0704:[C]([C])([C])[C]=c[c];82.0646:[C]([C])([C])[C]=c[n];83.0596:[C]([C])[C]=cc=O;91.0543:[c]1[c][c][c]c([c]1)[C];92.0578:[c]1[c][c][c]c([c]1)[C];93.0566:[C]([C])([C])[C]=cn[c];94.0648:[C]([C])([C])[C]=cn[c];95.0498:[C]([C])([C])[C]=cc=O;95.0733:[C]([C])([C])[C]=cn[c];96.0807:[C]([C])([C])[C]=cn[c];97.0844:[C]([C])([C])[C]=c([c])[n];103.0536:[c]1[c][c][c]c([c]1)[C]=[c];104.0497:[c]([c])c([c])[C]=cn[C];105.0449:[c]([c])c([c])[C]=c[c][O];106.0645:[c]([c])c([c])[C]=cn[C];107.0664:[C]([C])([C])[C]=c[c]n[C];108.0804:[C]([C])([C])[C]=c[c]n[C];110.0605:[C]([C])([C])[C]=cn[c][O];110.0956:[C]([C])([C])[C]=c[c]n[C];111.0549:[c][C]=c(c([n])[O])n[C];115.0549:[c]1[c][c][c]c([c]1)[C]=c[c];117.058:[c]1[c][c][c]c([c]1)[C]=c[n];118.0651:[c]1[c][c][c]c([c]1)[C]=c[n];120.08:[c]([c])c([c][c])[C]=cn[C];123.0918:[C]([C])([C])[C]=c([c]n[C])[n];124.0756:[C]([C])([C])[C]=cc(n[C])=O;124.0995:[C]([C])([C])[C]=c([c]n[C])[n];125.0793:[C]([C])([C])[C]=cc(n[C])=O;126.0917:[C]([C])([C])[C]=cc(n[C])=O;127.0945:[C]([C])([C])[C]=cc(n[C])=O;128.052:[c]1[c][c][c]c([c]1)[C]=c[c][n];128.0603:[c]1[c][c][c]c([c]1)[C]=c[c][n];130.0642:[c]1[c][c][c]c([c]1)[C]=cn[C];131.0687:[c]1[c][c][c]c([c]1)[C]=cn[C];132.0798:[c]1[c][c][c]c([c]1)[C]=cn[C];133.0755:[c]1[c][c][c]c([c]1)[C]=c[c][O];134.0601:[C]([C])([C])[C]=cnc(c=[C])[O];135.0596:[C]([C])([C])[C]=cnc(c=[C])[O];136.0763:[C]([C])([C])[C]=cnc(c=[C])[O];137.0707:[c]([c])[c][C]=c(c([n])[O])n[C];143.0818:[c]1[c][c][c]c([c]1)[C]=c([c])n[C];144.0827:[c]1[c][c][c]c([c]1)[C]=c([c])n[C];145.0797:[c]1[c][c][c]c([c]1)[C]=c([c])n[C];146.0597:[c]1[c][c][c]c([c]1)[C]=cc([n])[O];148.0728:[C]([C])([C])[C]=cc(n([C])c=[C])=O;151.0861:[C]([C])([C])[C]=c(c(n[C])=O)n[c];152.0713:[C]([C])([C])[C]=c(c=O)nc([c])[O];152.0943:[C]([C])([C])[C]=c(c(n[C])=O)n[c];153.0688:c1(=[C])c(n([C])c(=[C])c(n1)[O])=O;153.1019:[C]([C])([C])[C]=c(c(n[C])=O)n[c];154.1057:[C]([C])([C])[C]=cnc([c]n[C])[O];158.0936:[c]1[c][c][c]c([c]1)[C]=c([c][n])n[C];162.0553:[C]([C])([C])[C]=c(c=O)nc(c=[C])[O];163.0865:[C]([C])([C])[C]=c1c(n([C])[c][c]n1)=O;164.0922:[C]([C])([C])[C]=c1c(n([C])[c][c]n1)=O;165.1022:[C]([C])([C])[C]=cnc(c(=[C])n[C])[O];166.1058:[C]([C])([C])[C]=cnc(c(=[C])n[C])[O];167.0748:[C]([C])([C])[C]=c(c(n[C])=O)n[c][O];168.0815:[C]([C])([C])[C]=c(c(n[C])=O)n[c][O];169.1002:[C]([C])([C])[C]=c(c(n[C])=O)n[c][O];170.0962:[C]([C])([C])[C]=c(c(n[C])=O)n[c][O];175.0867:[c]1[c][c][c]c([c]1)[C]=c(c([n])[O])n[C];176.0701:[C]([C])([C])[C]=c1c(nc(=[C])c(n1)[O])=O;176.0932:[C]([C])([C])[C]=c1c(n([C])c(=[C])[c]n1)=O;177.074:[C]([C])([C])[C]=c1c(nc(=[C])c(n1)[O])=O;178.0753:[C]([C])([C])[C]=c1c(nc(=[C])c(n1)[O])=O;179.0711:[C]([C])([C])[C]=c1c(nc(=[C])c(n1)[O])=O;180.0896:[C]([C])([C])[C]=c1c(n([C])[c]c(n1)[O])=O;184.0703:[c]1[c][c][c]c([c]1)[C]=cn([C])c(c=[C])=O;187.0869:[c]1[c][c][c]c([c]1)[C]=cn([C])c(c=[C])=O;188.0943:[c]1[c][c][c]c([c]1)[C]=c(c(n[c])[O])n[C];193.0968:[C]([C])([C])[C]=c1c(n([C])c(=[C])c(n1)[O])=O;194.0995:[C]([C])([C])[C]=c1c(n([C])c(=[C])c(n1)[O])=O;195.1033:[C]([C])([C])[C]=c1c(n([C])c(=[C])c(n1)[O])=O;196.1104:[c]1[c][c][c]c([c]1)[C]=c[c]nc=[C][C]([C])[C];198.128:[c]1[c][c][c]c([c]1)[C]=c[c]nc=[C][C]([C])[C];201.1022:[c]1[c][c][c]c([c]1)[C]=c(c(nc=[C])[O])n[C];202.1056:[c]1[c][c][c]c([c]1)[C]=c(c(nc=[C])[O])n[C];203.1083:[C]([C])([C])[C]=c1c(n([C])c(=[C][c][c])[c]n1)=O;212.1068:[c]1[c][c][c]c([c]1)[C]=cc(nc=[C][C]([C])[C])[O];213.1034:[c]1[c][c][c]c([c]1)[C]=cc(nc=[C][C]([C])[C])[O];215.0803:[c]1[c][c][c]c([c]1)[C]=c2c(n[c]c(n2[C])=O)[O];225.136:[c]1[c][c][c]c([c]1)[C]=c([c]nc=[C][C]([C])[C])n[C];226.1225:[c]1[c][c][c]c([c]1)[C]=cn([C])c(c=[C][C]([C])[C])=O;227.0897:[c]1[c][c][c]c([c]1)[C]=c2c(nc(=[C])c(n2[C])=O)[O];227.1236:[c]1[c][c][c]c([c]1)[C]=cn([C])c(c=[C][C]([C])[C])=O;227.1547:[c]1[c][c][c]c([c]1)[C]=c([c]nc=[C][C]([C])[C])n[C];228.125:[c]1[c][c][c]c([c]1)[C]=cn([C])c(c=[C][C]([C])[C])=O;229.0971:[c]1[c][c][c]c([c]1)[C]=c2c(nc(=[C])c(n2[C])=O)[O];230.0991:[c]([c])[c][C]=c1c(nc(=[C][C]([C])[C])c(n1[C])=O)[O];243.1491:[c]1[c][c][c]c([c]1)[C]=c(c(nc=[C][C]([C])[C])[O])n[C];244.1527:[c]1[c][c][c]c([c]1)[C]=c(c(nc=[C][C]([C])[C])[O])n[C];254.1168:[c]1[c][c][c]c([c]1)[C]=c2c(nc(=[C][C]([C])[C])c(n2)=O)[O];255.1221:[c]1[c][c][c]c([c]1)[C]=c2c(nc(=[C][C]([C])[C])c(n2)=O)[O] 270.136827816 CNP0428911 C16H18N2O2 42.0333:[C2H3N]+H+;55.0541:[C4H8-H]+;56.0491:[C3H4N+H]+H+;57.0568:[C3H4N+2H]+H+;65.0389:[C5H5]+;67.0545:[C5H8-H]+;77.0383:[C6H5]+;79.0203:[C5H5O-2H]+;79.0544:[C6H5+H]+H+;80.0487:[C5H5N]+H+;81.0572:[C5H8N-H]+;81.0704:[C6H8]+H+;82.0646:[C5H8N]+;83.0596:[C5H5O+H]+H+;91.0543:[C7H6]+H+;92.0578:[C7H6+H]+H+;93.0566:[C6H7N]+;94.0648:[C6H7N]+H+;95.0498:[C6H8O-H]+;95.0733:[C6H7N+H]+H+;96.0807:[C6H7N+2H]+H+;97.0844:[C6H8N+2H]+H+;103.0536:[C8H6]+H+;104.0497:[C7H7N-H]+;105.0449:[C7H5O]+;106.0645:[C7H7N]+H+;107.0664:[C7H11N-2H]+;108.0804:[C7H11N-H]+;110.0605:[C6H9NO-H]+;110.0956:[C7H11N]+H+;111.0549:[C5H5N2O+H]+H+;115.0549:[C9H5+H]+H+;117.058:[C8H6N]+H+;118.0651:[C8H6N+H]+H+;120.08:[C8H8N+H]+H+;123.0918:[C7H11N2]+;124.0756:[C7H11NO-H]+;124.0995:[C7H11N2]+H+;125.0793:[C7H11NO]+;126.0917:[C7H11NO]+H+;127.0945:[C7H11NO+H]+H+;128.052:[C9H5N]+H+;128.0603:[C9H5N]+H+;130.0642:[C9H9N-H]+;131.0687:[C9H9N]+;132.0798:[C9H9N]+H+;133.0755:[C9H7O+H]+H+;134.0601:[C8H10NO-2H]+;135.0596:[C8H10NO-H]+;136.0763:[C8H10NO]+;137.0707:[C7H7N2O+H]+H+;143.0818:[C10H8N]+H+;144.0827:[C10H8N+H]+H+;145.0797:[C10H8N+2H]+H+;146.0597:[C9H7NO]+H+;148.0728:[C9H12NO-2H]+;151.0861:[C8H10N2O]+H+;152.0713:[C8H9NO2]+H+;152.0943:[C8H10N2O+H]+H+;153.0688:[C7H6N2O2+2H]+H+;153.1019:[C8H10N2O+2H]+H+;154.1057:[C8H12N2O+H]+H+;158.0936:[C10H8N2+H]+H+;162.0553:[C9H10NO2-2H]+;163.0865:[C9H10N2O]+H+;164.0922:[C9H10N2O+H]+H+;165.1022:[C9H13N2O]+;166.1058:[C9H13N2O]+H+;167.0748:[C8H12N2O2-H]+;168.0815:[C8H12N2O2]+;169.1002:[C8H12N2O2]+H+;170.0962:[C8H12N2O2+H]+H+;175.0867:[C10H10N2O]+H+;176.0701:[C9H10N2O2-2H]+;176.0932:[C10H11N2O]+H+;177.074:[C9H10N2O2-H]+;178.0753:[C9H10N2O2]+;179.0711:[C9H10N2O2]+H+;180.0896:[C9H12N2O2]+;184.0703:[C12H10NO]+;187.0869:[C12H10NO+2H]+H+;188.0943:[C11H10N2O+H]+H+;193.0968:[C10H13N2O2]+;194.0995:[C10H13N2O2]+H+;195.1033:[C10H13N2O2+H]+H+;196.1104:[C14H13N]+H+;198.128:[C14H13N+2H]+H+;201.1022:[C12H11N2O+H]+H+;202.1056:[C12H11N2O+2H]+H+;203.1083:[C12H12N2O+2H]+H+;212.1068:[C14H15NO-H]+;213.1034:[C14H15NO]+;215.0803:[C12H10N2O2]+H+;225.136:[C15H16N2]+H+;226.1225:[C15H17NO-H]+;227.0897:[C13H11N2O2]+;227.1236:[C15H17NO]+;227.1547:[C15H16N2+2H]+H+;228.125:[C15H17NO]+H+;229.0971:[C13H11N2O2+H]+H+;230.0991:[C13H15N2O2-H]+;243.1491:[C15H18N2O]+H+;244.1527:[C15H18N2O+H]+H+;254.1168:[C15H15N2O2-H]+;255.1221:[C15H15N2O2]+ UHFFFAOYSA FVOILPTVCTVQNM 1252.6591798239892 42.0333_9.1;55.0541_11.4;56.0491_14.9;57.0568_11.4;65.0389_13.8;67.0545_10.0;77.0383_10.4;79.0203_8.7;79.0544_9.3;80.0487_15.3;81.0572_16.2;81.0704_8.9;82.0646_50.9;83.0596_17.4;91.0543_435.9;92.0578_21.8;93.0566_12.7;94.0648_30.9;95.0498_16.5;95.0733_8.5;96.0807_399.6;97.0844_25.4;103.0536_49.0;104.0497_16.9;105.0449_8.5;106.0645_59.9;107.0664_12.9;108.0804_116.2;110.0605_34.5;110.0956_9.3;111.0549_23.6;115.0549_18.2;117.058_13.1;118.0651_56.3;120.08_8.4;123.0918_27.2;124.0756_290.6;124.0995_61.8;125.0793_30.9;126.0917_103.5;127.0945_13.6;128.052_10.9;128.0603_9.8;130.0642_21.8;131.0687_8.7;132.0798_23.6;133.0755_18.0;134.0601_236.1;135.0596_27.2;136.0763_43.6;137.0707_52.7;143.0818_9.4;144.0827_9.6;145.0797_7.6;146.0597_21.8;148.0728_9.6;151.0861_32.7;152.0713_27.2;152.0943_326.9;153.0688_9.1;153.1019_161.7;154.1057_15.8;158.0936_10.7;162.0553_90.8;163.0865_56.3;164.0922_7.4;165.1022_99.9;166.1058_17.6;167.0748_12.2;168.0815_14.9;169.1002_9.6;170.0962_13.4;175.0867_20.0;176.0701_94.5;176.0932_10.5;177.074_8.4;178.0753_11.4;179.0711_12.2;180.0896_58.1;184.0703_9.6;187.0869_47.2;188.0943_16.3;193.0968_999.0;194.0995_65.4;195.1033_16.2;196.1104_7.3;198.128_21.8;201.1022_635.7;202.1056_69.0;203.1083_8.0;212.1068_74.5;213.1034_14.2;215.0803_7.8;225.136_10.5;226.1225_32.7;227.0897_9.1;227.1236_7.3;227.1547_8.7;228.125_70.8;229.0971_563.1;230.0991_85.4;243.1491_653.9;244.1527_94.5;254.1168_87.2;255.1221_13.1 105 126 827 827_CNP0428911 0.0027231343013116465 0.9344974536586904 InChI=1S/C16H18N2O2/c1-11-8-9-16(2)13(19)10-14(18(11)16)17-15(20)12-6-4-3-5-7-12/h3-7,10-11H,8-9H2,1-2H3,(H,17,20) 1058.0;753.0;1570.0;1570.0;1224.0;1324.0;348.0;1529.0;448.0;1201.0;1101.0;1001.0;1613.0;1148.0;1248.0;1729.0;753.0;653.0;653.0;753.0;1048.0;305.0;1148.0;1248.0;1365.0;1001.0;1265.0;1058.0;1660.0;1760.0;1201.0;1365.0;753.0;1265.0;653.0;653.0;753.0;1496.0;1496.0;1396.0;1496.0;1248.0;753.0;653.0;1201.0;653.0;958.0;1001.0;653.0;1248.0;853.0;1048.0;653.0;753.0;1101.0;853.0;1201.0;1977.0;1244.0;405.0;305.0;305.0;1101.0;1201.0;1291.0;896.0;1191.0;796.0;696.0;696.0;796.0;1613.0;1613.0;348.0;348.0;448.0;1596.0;1613.0;1713.0;1396.0;1396.0;653.0;1803.0;1903.0;1539.0;1144.0;753.0;1044.0;1439.0;1044.0;653.0;753.0;696.0;796.0;448.0;348.0 2 42.0333:[C](=[C])[N];55.0541:[C][C][C][C];56.0491:[C]([C])([C])[N];57.0568:[C]([C])([C])[N];65.0389:[c]([c][c][c])[c];67.0545:[c]([c][c][c])[c];77.0383:[c]1[c][c][c][c][c]1;79.0203:[c]([c])c([c])[C]=O;79.0544:[c]1[c][c][c][c][c]1;80.0487:[C]1[C][C][N][C]1[C];81.0572:[C]1[C][C][N][C]1[C];82.0646:[C]1[C][C][N][C]1[C];83.0596:[C]([C])[C]([C])[C]=O;91.0543:[c]1[c][c][c]c([c]1)[C];92.0578:[c]1[c][c][c]c([c]1)[C];95.0498:[c]([c])c([c][c])[C]=O;96.0807:[C]1[C][C]([C])[N][C]1[C];97.0844:[C]1[C][C]([C])[N][C]1[C];98.0962:[C]1[C][C]([C])[N][C]1[C];99.1:[C]1[C][C]([C])[N][C]1[C];104.0497:[c]1[c][c][c]c([c]1)[C][N];105.0449:[c]1[c][c][c]c([c]1)[C]=O;106.0645:[c]1[c][c][c]c([c]1)[C][N];107.0664:[c]1[c][c][c]c([c]1)[C][N];108.0804:[C]1[C][C]([C])N([C])[C]1[C];110.0605:[C]1[C][C][N]C1([C])[C]=O;110.0956:[C]1[C][C]([C])N([C])[C]1[C];111.0549:C1([C]=C([N])[N][C]1[C])=O;117.058:[c]1[c][c][c]c([c]1)[C][N][C];118.0651:[c]1[c][c][c]c([c]1)[C][N][C];120.08:[C]1[C][C]([C])N([C]=[C])[C]1[C];123.0918:[C]1[C][C]([C])N([C][N])[C]1[C];124.0756:[C]1[C][C]([C])[N]C1([C])[C]=O;124.0995:[C]1[C][C]([C])N([C][N])[C]1[C];125.0793:[C]1[C][C]([C])[N]C1([C])[C]=O;126.0917:[C]1[C][C]([C])[N]C1([C])[C]=O;127.0945:[C]1[C][C]([C])[N]C1([C])[C]=O;128.052:[c]1[c][c][c]c([c]1)[C][N][C]=[C];128.0603:[c]1[c][c][c]c([c]1)[C][N][C]=[C];130.0642:[c]1[c][c][c]c([c]1)[C][N][C]=[C];131.0687:[c]1[c][c][c]c([c]1)[C][N][C]=[C];132.0798:[C]1[C][C]([C])N2[C]=[C][C]C12[C];134.0601:[C]1[C][C]N2[C]=[C]C(C12[C])=O;135.0596:[C]1[C][C]N2[C]=[C]C(C12[C])=O;135.0918:[C]1[C][C]([C])N(C(=[C])[N])[C]1[C];136.0763:[C]1[C][C]N2[C]=[C]C(C12[C])=O;137.0707:[C]([C])C1([C])C([C]=C([N])[N]1)=O;137.1052:[C]1[C][C]([C])N(C(=[C])[N])[C]1[C];146.0597:[c]1[c][c][c]c([c]1)C([N][C]=[C])=O;147.0912:[C]1[C][C]([C])N2C(=[C][C]C12[C])[N];148.0728:[C]1[C][C]N2C(=[C]C(C12[C])=O)[N];149.1068:[C]1[C][C]([C])N2C(=[C][C]C12[C])[N];151.0861:[C]1[C][C]N2C(=[C]C(C12[C])=O)[N];152.0943:[C]1[C][C]N2C(=[C]C(C12[C])=O)[N];153.0688:C1([C]=C([N][C]=O)[N]C1([C])[C])=O;153.1019:[C]1[C][C]N2C(=[C]C(C12[C])=O)[N];154.1057:[C]([C])N1C(=[C]C(C1([C])[C])=O)[N];162.0553:[c]([c])c([c][c])C([N][C]=[C][C]=O)=O;163.0865:[C]1[C][C]([C])N(C(=[C])[N][C]=O)[C]1[C];164.0922:[C]1[C][C]([C])N2C(=[C]C(C12[C])=O)[N];165.1022:[C]1[C][C]([C])N2C(=[C]C(C12[C])=O)[N];166.1058:[C]1[C][C]([C])N2C(=[C]C(C12[C])=O)[N];167.0748:[C]([C])C1([C])C([C]=C([N][C]=O)[N]1)=O;168.0815:[C]([C])C1([C])C([C]=C([N][C]=O)[N]1)=O;175.0867:[C]1[C][C]([C])N2C(=[C][C]C12[C])[N][C]=O;176.0701:[C]1[C][C]N2C(=[C]C(C12[C])=O)[N][C]=O;176.0932:[C]1[C][C]([C])N2C(=[C][C]C12[C])[N][C]=O;177.074:[C]1[C][C]N2C(=[C]C(C12[C])=O)[N][C]=O;178.0753:[C]1[C][C]N2C(=[C]C(C12[C])=O)[N][C]=O;179.0711:[C]1[C][C]N2C(=[C]C(C12[C])=O)[N][C]=O;180.0896:[C]1[C][C]N2C(=[C]C(C12[C])=O)[N][C]=O;187.0869:[c]([c])[c]c([c][c])C([N]C(=[C])[N][C][C])=O;188.0943:[c]([c])[c]c([c][c])C([N]C(=[C])[N][C][C])=O;193.0968:[C]1[C][C]([C])N2C(=[C]C(C12[C])=O)[N][C]=O;194.0995:[C]1[C][C]([C])N2C(=[C]C(C12[C])=O)[N][C]=O;195.1033:[C]1[C][C]([C])N2C(=[C]C(C12[C])=O)[N][C]=O;201.1022:[c]1[c][c][c]c([c]1)C([N]C2=[C][C][C]([C])[N]2)=O;202.1056:[c]([c])[c]c([c][c])C([N]C(=[C])[N][C]([C])[C])=O;203.1083:[c]([c])[c]c([c][c])C([N]C(=[C])[N][C]([C])[C])=O;212.1068:[c]1[c][c][c]c([c]1)C([N]C2=[C][C]C([C])([C])[N]2)=O;213.1034:[c]1[c][c][c]c([c]1)C([N]C2=[C][C]C([C])([C])[N]2)=O;215.0803:[c]1[c][c][c]c([c]1)C([N]C2=[C]C([C]([C])[N]2)=O)=O;215.1546:[c]1[c][c][c]c([c]1)[C][N][C]N2[C]([C])[C][C][C]2[C];216.159:[c]1[c][c][c]c([c]1)[C][N][C]N2[C]([C])[C][C][C]2[C];225.136:[c]1[c][c][c]c([c]1)[C][N]C(=[C])N2[C]([C])[C][C][C]2[C];226.1225:[c]1[c][c][c]c([c]1)C([N]C(=[C])N2[C][C][C][C]2[C])=O;227.0897:[c]1[c][c][c]c([c]1)C([N]C2=[C]C(C([C])([C])[N]2)=O)=O;227.1236:[c]1[c][c][c]c([c]1)C([N]C(=[C])N2[C][C][C][C]2[C])=O;227.1547:[c]1[c][c][c]c([c]1)[C][N]C(=[C])N2[C]([C])[C][C][C]2[C];228.125:[c]1[c][c][c]c([c]1)C([N]C(=[C])N2[C][C][C][C]2[C])=O;229.0971:[c]1[c][c][c]c([c]1)C([N]C2=[C]C(C([C])([C])[N]2)=O)=O;230.0991:[c]1[c][c][c]c([c]1)C([N]C2=[C]C(C([C])([C])[N]2)=O)=O;243.1491:[c]1[c][c][c]c([c]1)C([N]C(=[C])N2[C]([C])[C][C][C]2[C])=O;244.1527:[c]1[c][c][c]c([c]1)C([N]C(=[C])N2[C]([C])[C][C][C]2[C])=O;254.1168:[c]1[c][c][c]c([c]1)C([N]C2=[C]C(C3([C])[C][C][C]N23)=O)=O;255.1221:[c]1[c][c][c]c([c]1)C([N]C2=[C]C(C3([C])[C][C][C]N23)=O)=O 270.136827816 CNP0190173 C16H18N2O2 42.0333:[C2H2N+H]+H+;55.0541:[C4H8-H]+;56.0491:[C3H6N]+;57.0568:[C3H6N]+H+;65.0389:[C5H5]+;67.0545:[C5H5+H]+H+;77.0383:[C6H5]+;79.0203:[C5H3O]+;79.0544:[C6H5+H]+H+;80.0487:[C5H8N-2H]+;81.0572:[C5H8N-H]+;82.0646:[C5H8N]+;83.0596:[C5H7O]+;91.0543:[C7H5+H]+H+;92.0578:[C7H5+2H]+H+;95.0498:[C6H4O+2H]+H+;96.0807:[C6H11N-H]+;97.0844:[C6H11N]+;98.0962:[C6H11N]+H+;99.1:[C6H11N+H]+H+;104.0497:[C7H6N]+;105.0449:[C7H5O]+;106.0645:[C7H6N+H]+H+;107.0664:[C7H6N+2H]+H+;108.0804:[C7H11N-H]+;110.0605:[C6H8NO]+;110.0956:[C7H11N]+H+;111.0549:[C5H5N2O+H]+H+;117.058:[C8H6N]+H+;118.0651:[C8H6N+H]+H+;120.08:[C8H12N-2H]+;123.0918:[C7H12N2-H]+;124.0756:[C7H11NO-H]+;124.0995:[C7H12N2]+;125.0793:[C7H11NO]+;126.0917:[C7H11NO]+H+;127.0945:[C7H11NO+H]+H+;128.052:[C9H7N-H]+;128.0603:[C9H7N-H]+;130.0642:[C9H7N]+H+;131.0687:[C9H7N+H]+H+;132.0798:[C9H12N-2H]+;134.0601:[C8H9NO-H]+;135.0596:[C8H9NO]+;135.0918:[C8H13N2-2H]+;136.0763:[C8H9NO]+H+;137.0707:[C7H9N2O]+;137.1052:[C8H13N2]+;146.0597:[C9H7NO]+H+;147.0912:[C9H13N2-2H]+;148.0728:[C8H10N2O-2H]+;149.1068:[C9H13N2]+;151.0861:[C8H10N2O]+H+;152.0943:[C8H10N2O+H]+H+;153.0688:[C7H7N2O2+H]+H+;153.1019:[C8H10N2O+2H]+H+;154.1057:[C8H11N2O+2H]+H+;162.0553:[C9H6NO2+H]+H+;163.0865:[C9H13N2O-2H]+;164.0922:[C9H13N2O-H]+;165.1022:[C9H13N2O]+;166.1058:[C9H13N2O]+H+;167.0748:[C8H9N2O2+H]+H+;168.0815:[C8H9N2O2+2H]+H+;175.0867:[C10H13N2O-2H]+;176.0701:[C9H10N2O2-2H]+;176.0932:[C10H13N2O-H]+;177.074:[C9H10N2O2-H]+;178.0753:[C9H10N2O2]+;179.0711:[C9H10N2O2]+H+;180.0896:[C9H10N2O2+H]+H+;187.0869:[C11H11N2O]+;188.0943:[C11H11N2O]+H+;193.0968:[C10H13N2O2]+;194.0995:[C10H13N2O2]+H+;195.1033:[C10H13N2O2+H]+H+;201.1022:[C12H10N2O+2H]+H+;202.1056:[C12H13N2O]+H+;203.1083:[C12H13N2O+H]+H+;212.1068:[C13H12N2O]+;213.1034:[C13H12N2O]+H+;215.0803:[C12H10N2O2]+H+;215.1546:[C14H17N2+H]+H+;216.159:[C14H17N2+2H]+H+;225.136:[C15H18N2-H]+;226.1225:[C14H15N2O-H]+;227.0897:[C13H12N2O2-H]+;227.1236:[C14H15N2O]+;227.1547:[C15H18N2]+H+;228.125:[C14H15N2O]+H+;229.0971:[C13H12N2O2]+H+;230.0991:[C13H12N2O2+H]+H+;243.1491:[C15H18N2O]+H+;244.1527:[C15H18N2O+H]+H+;254.1168:[C15H15N2O2-H]+;255.1221:[C15H15N2O2]+ UHFFFAOYSA PEXUBHPWKDESOU 1194.749459669112 42.0333_9.1;55.0541_11.4;56.0491_14.9;57.0568_11.4;65.0389_13.8;67.0545_10.0;77.0383_10.4;79.0203_8.7;79.0544_9.3;80.0487_15.3;81.0572_16.2;82.0646_50.9;83.0596_17.4;91.0543_435.9;92.0578_21.8;95.0498_16.5;96.0807_399.6;97.0844_25.4;98.0962_181.6;99.1_10.4;104.0497_16.9;105.0449_8.5;106.0645_59.9;107.0664_12.9;108.0804_116.2;110.0605_34.5;110.0956_9.3;111.0549_23.6;117.058_13.1;118.0651_56.3;120.08_8.4;123.0918_27.2;124.0756_290.6;124.0995_61.8;125.0793_30.9;126.0917_103.5;127.0945_13.6;128.052_10.9;128.0603_9.8;130.0642_21.8;131.0687_8.7;132.0798_23.6;134.0601_236.1;135.0596_27.2;135.0918_15.1;136.0763_43.6;137.0707_52.7;137.1052_7.8;146.0597_21.8;147.0912_18.0;148.0728_9.6;149.1068_10.4;151.0861_32.7;152.0943_326.9;153.0688_9.1;153.1019_161.7;154.1057_15.8;162.0553_90.8;163.0865_56.3;164.0922_7.4;165.1022_99.9;166.1058_17.6;167.0748_12.2;168.0815_14.9;175.0867_20.0;176.0701_94.5;176.0932_10.5;177.074_8.4;178.0753_11.4;179.0711_12.2;180.0896_58.1;187.0869_47.2;188.0943_16.3;193.0968_999.0;194.0995_65.4;195.1033_16.2;201.1022_635.7;202.1056_69.0;203.1083_8.0;212.1068_74.5;213.1034_14.2;215.0803_7.8;215.1546_65.4;216.159_13.8;225.136_10.5;226.1225_32.7;227.0897_9.1;227.1236_7.3;227.1547_8.7;228.125_70.8;229.0971_563.1;230.0991_85.4;243.1491_653.9;244.1527_94.5;254.1168_87.2;255.1221_13.1 96 126 827 827_CNP0190173 0.002749430684934772 0.8778806287841777 InChI=1S/C16H18N2O2/c1-9(2)8-11-14-13(16(20)17-11)15(19)10-6-4-5-7-12(10)18(14)3/h4-7,9,11H,8H2,1-3H3,(H,17,20) 1309.0;1001.0;2077.0;2341.0;1529.0;653.0;1877.0;1877.0;1977.0;1934.0;2077.0;1596.0;1058.0;1158.0;1156.0;1056.0;1056.0;1156.0;1256.0;753.0;653.0;653.0;753.0;2077.0;1934.0;1101.0;1213.0;1113.0;1013.0;1101.0;2242.0;1101.0;1877.0;1977.0;653.0;753.0;753.0;2449.0;1539.0;1639.0;1113.0;1113.0;1013.0;1013.0;958.0;1101.0;958.0;1101.0;1058.0;1158.0;2285.0;753.0;653.0;2241.0;1113.0;1572.0;1013.0;1158.0;1058.0;958.0;958.0;1001.0;1977.0;1144.0;1244.0;753.0;653.0;653.0;753.0;1449.0;1144.0;1244.0;1784.0;908.0;958.0;448.0;1757.0;1857.0;1056.0;753.0;348.0;653.0;1256.0;653.0;448.0;1324.0;696.0;796.0;405.0;305.0 2 42.0333:[C]([C])[N];55.0541:[C]([C])[C][C];56.0491:[c]([c])n[C];57.0568:[c]([c])n[C];65.0389:[c]([c][c])[c][c];77.0383:[c]1[c][c][c][c][c]1;79.0203:[c]([c])[c][c]c=O;80.0487:[c]([c])c([c])n[C];81.0572:[c]([c])c([c])n[C];81.0704:[C]([C])([C])[C][C][c];82.0646:[c]([c])c([c])n[C];91.0543:[c]1[c][c]c([c][c]1)[c];92.0578:[c]1[c][c][c]c([c]1)[n];93.0566:[c]1[c][c][c]c([c]1)[n];94.0648:[C]([C])([C])[C][C]N=[C];95.0733:[C]([C])([C])[C][C]N=[C];96.0807:[C]([C])([C])[C][C]N=[C];97.0844:[C]([C])([C])[C][C]N=[C];98.0962:[C]([C])([C])[C][C]N=[C];104.0497:[c]1[c][c][c]c([c]1)n[C];105.0449:[c]1[c][c]c([c][c]1)c=O;106.0645:[c]1[c][c][c]c([c]1)n[C];107.0664:[c]1[c][c][c]c([c]1)n[C];110.0605:[c]([c])c([c]c=O)n[C];110.0956:[C]([C])([C])[C][C][c]n[C];111.0549:c1([C]N=C([c]1)[O])n[C];117.058:[C]([C])([C])[C][C]1[c][c][C]=N1;118.0651:[C]([C])([C])[C][C]1[c][c][C]=N1;120.08:[C]([C])([C])[C][C]1[c][c][C]=N1;124.0756:[C]([C])[C][C]1[c][c]C(=N1)[O];124.0995:[C]([C])([C])[C][C]([c]n[C])[N];125.0793:[C]1([C])c([c]C(=N1)[O])n[C];126.0917:[C]([C])([C])[C][C]([c])N=[C][O];127.0945:[C]([C])([C])[C][C]([c])N=[C][O];134.0601:[c]1[c][c]c(c([c]1)n[C])c=O;135.0596:[c]1[c][c]c(c([c]1)n[C])c=O;136.0763:[C]([C])([C])[C][C]1[c][c]C(=N1)[O];137.1052:[C]([C])([C])[C][C]([c]n([C])[c])[N];143.0818:[c]1[c][c]c2c([c]1)n([C])[c][c][c]2;144.0827:[c]1[c][c]c2c([c]1)n([C])[c][c][c]2;146.0597:[C]([C])([C])[C][C]1[c]c(c=O)[C]=N1;147.0912:[C]([C])([C])[C][C]1c([c][C]=N1)n[C];148.0728:[C]([C])([C])[C][C]1[c]c(c=O)[C]=N1;149.1068:[C]([C])([C])[C][C]1c([c][C]=N1)n[C];151.0861:[C]([C])([C])[C][C]1c([c]C(=N1)[O])[n];152.0713:[C]([C])[C][C]1[c]c(c=O)C(=N1)[O];152.0943:[C]([C])([C])[C][C]1c([c]C(=N1)[O])[n];153.0688:[C]1([C])c(c(c=O)C(=N1)[O])n[C];153.1019:[C]([C])([C])[C][C]1c([c]C(=N1)[O])[n];154.1057:[C]([C])([C])[C][C]1c([c]C(=N1)[O])[n];162.0553:[c]([c])c1[c]c(c([c]n1[C])[C][O])=O;165.1022:[C]([C])([C])[C][C]1c([c]C(=N1)[O])n[C];166.1058:[C]([C])([C])[C][C]1c([c]C(=N1)[O])n[C];174.1269:[c]([c][c])[c][c]n([C])[c][C][C][C]([C])[C];175.0867:[C]([C])([C])[C][C]1c(c(c=O)[C]=N1)n[C];176.0701:[C]1([C])c2c(c([c][c]n2[C])=O)C(=N1)[O];176.0932:[C]([C])([C])[C][C]1c(c(c=O)[C]=N1)n[C];177.074:[C]([C])([C])[C][C]1c(c(c=O)C(=N1)[O])[n];178.0753:[C]([C])([C])[C][C]1c(c(c=O)C(=N1)[O])[n];179.0711:[C]([C])([C])[C][C]1c(c(c=O)C(=N1)[O])[n];180.0896:[C]([C])([C])[C][C]1c(c(c=O)C(=N1)[O])[n];184.0703:[c]1[c][c]c2c([c]1)n([C])c([C][C])[c]c2=O;186.1268:[c]([c])[c]c([c][c])n([C])[c][C][C][C]([C])[C];187.0869:[c]1[c][c][c]c([c]1)n([C])c2[C]N=C([c]2)[O];188.0943:[c]1[c][c][c]c([c]1)n([C])c2[C]N=C([c]2)[O];193.0968:[C]([C])([C])[C][C]1c(c(c=O)C(=N1)[O])n[C];194.0995:[C]([C])([C])[C][C]1c(c(c=O)C(=N1)[O])n[C];195.1033:[C]([C])([C])[C][C]1c(c(c=O)C(=N1)[O])n[C];196.1104:[C]([C])([C])[C][C]1c(c(c=O)C(=N1)[O])n[C];198.128:[c]1[c][c][c]c([c]1)n([C])c([C][C][C]([C])[C])[c];201.1022:[c]1[c][c][c]c([c]1)n([C])c2[C]([C])N=C([c]2)[O];202.1056:[c]1[c][c][c]c([c]1)n([C])c2[C]([C])N=C([c]2)[O];203.1083:[C]([C])([C])[C][C]1c2c(c([c][c]n2[C])=O)[C]=N1;212.1068:[c]1[c][c]c2c([c]1)n([C])c3[C]([C])N=[C]c3c2=O;213.1034:[c]1[c][c]c2c([c]1)nc([C][C][C]([C])[C])[c]c2=O;215.0803:[c]1[c][c]c2c([c]1)n([C])c3[C]N=C(c3c2=O)[O];215.1546:[c]1[c][c][c]c([c]1)n([C])c([C]([C][C]([C])[C])[N])[c];216.159:[c]1[c][c][c]c([c]1)n([C])c([C]([C][C]([C])[C])[N])[c];225.136:[c]1[c][c][c]c([c]1)n([C])c2[C]([C][C]([C])[C])N=[C][c]2;226.1225:[c]1[c][c]c2c([c]1)n([C])c([C][C][C]([C])[C])[c]c2=O;227.0897:[c]1[c][c]c2c([c]1)n([C])c3[C]([C])N=C(c3c2=O)[O];227.1236:[c]1[c][c]c2c([c]1)n([C])c([C][C][C]([C])[C])[c]c2=O;227.1547:[c]1[c][c][c]c([c]1)n([C])c2[C]([C][C]([C])[C])N=[C][c]2;228.125:[c]1[c][c]c2c([c]1)n([C])c([C][C][C]([C])[C])[c]c2=O;229.0971:[c]1[c][c]c2c([c]1)n([C])c3[C]([C])N=C(c3c2=O)[O];230.0991:[C]([C])([C])[C][C]1c2c(c(c([c])[c]n2[C])=O)C(=N1)[O];243.1491:[c]1[c][c][c]c([c]1)n([C])c2[C]([C][C]([C])[C])N=C([c]2)[O];244.1527:[c]1[c][c][c]c([c]1)n([C])c2[C]([C][C]([C])[C])N=C([c]2)[O];254.1168:[c]1[c][c]c2c([c]1)nc3[C]([C][C]([C])[C])N=C(c3c2=O)[O];255.1221:[c]1[c][c]c2c([c]1)nc3[C]([C][C]([C])[C])N=C(c3c2=O)[O] 270.136827816 CNP0015598 C16H18N2O2 42.0333:[C2H3N]+H+;55.0541:[C4H7]+;56.0491:[C3H3N+2H]+H+;57.0568:[C3H4N+2H]+H+;65.0389:[C5H4]+H+;77.0383:[C6H4]+H+;79.0203:[C5H2O]+H+;80.0487:[C5H5N]+H+;81.0572:[C5H5N+H]+H+;81.0704:[C6H10-H]+;82.0646:[C5H5N+2H]+H+;91.0543:[C7H4+2H]+H+;92.0578:[C6H4N+H]+H+;93.0566:[C6H4N+2H]+H+;94.0648:[C6H9N-H]+;95.0733:[C6H9N]+;96.0807:[C6H9N]+H+;97.0844:[C6H9N+H]+H+;98.0962:[C6H9N+2H]+H+;104.0497:[C7H7N-H]+;105.0449:[C7H4O]+H+;106.0645:[C7H7N]+H+;107.0664:[C7H7N+H]+H+;110.0605:[C6H5NO+2H]+H+;110.0956:[C7H13N-H]+;111.0549:[C5H5N2O+H]+H+;117.058:[C8H9N-2H]+;118.0651:[C8H9N-H]+;120.08:[C8H9N]+H+;124.0756:[C7H8NO+H]+H+;124.0995:[C7H13N2-H]+;125.0793:[C6H7N2O+H]+H+;126.0917:[C7H11NO]+H+;127.0945:[C7H11NO+H]+H+;134.0601:[C8H7NO]+H+;135.0596:[C8H7NO+H]+H+;136.0763:[C8H11NO-H]+;137.1052:[C8H13N2]+;143.0818:[C10H7N+H]+H+;144.0827:[C10H7N+2H]+H+;146.0597:[C9H9NO-H]+;147.0912:[C9H12N2-H]+;148.0728:[C9H9NO]+H+;149.1068:[C9H12N2]+H+;151.0861:[C8H11N2O]+;152.0713:[C8H8NO2+H]+H+;152.0943:[C8H11N2O]+H+;153.0688:[C7H7N2O2+H]+H+;153.1019:[C8H11N2O+H]+H+;154.1057:[C8H11N2O+2H]+H+;162.0553:[C9H6NO2+H]+H+;165.1022:[C9H14N2O-H]+;166.1058:[C9H14N2O]+;174.1269:[C12H17N-H]+;175.0867:[C10H12N2O-H]+;176.0701:[C9H7N2O2]+H+;176.0932:[C10H12N2O]+;177.074:[C9H11N2O2-2H]+;178.0753:[C9H11N2O2-H]+;179.0711:[C9H11N2O2]+;180.0896:[C9H11N2O2]+H+;184.0703:[C12H10NO]+;186.1268:[C13H17N-H]+;187.0869:[C11H9N2O+H]+H+;188.0943:[C11H9N2O+2H]+H+;193.0968:[C10H14N2O2-H]+;194.0995:[C10H14N2O2]+;195.1033:[C10H14N2O2]+H+;196.1104:[C10H14N2O2+H]+H+;198.128:[C14H17N-H]+;201.1022:[C12H11N2O+H]+H+;202.1056:[C12H11N2O+2H]+H+;203.1083:[C12H12N2O+2H]+H+;212.1068:[C13H9N2O+2H]+H+;213.1034:[C14H14NO]+H+;215.0803:[C12H9N2O2+H]+H+;215.1546:[C14H17N2+H]+H+;216.159:[C14H17N2+2H]+H+;225.136:[C15H16N2]+H+;226.1225:[C15H17NO-H]+;227.0897:[C13H11N2O2]+;227.1236:[C15H17NO]+;227.1547:[C15H16N2+2H]+H+;228.125:[C15H17NO]+H+;229.0971:[C13H11N2O2+H]+H+;230.0991:[C13H15N2O2-H]+;243.1491:[C15H18N2O]+H+;244.1527:[C15H18N2O+H]+H+;254.1168:[C15H15N2O2-H]+;255.1221:[C15H15N2O2]+ UHFFFAOYSA GFNIDIDLPBJAJK 1122.3651843966936 42.0333_9.1;55.0541_11.4;56.0491_14.9;57.0568_11.4;65.0389_13.8;77.0383_10.4;79.0203_8.7;80.0487_15.3;81.0572_16.2;81.0704_8.9;82.0646_50.9;91.0543_435.9;92.0578_21.8;93.0566_12.7;94.0648_30.9;95.0733_8.5;96.0807_399.6;97.0844_25.4;98.0962_181.6;104.0497_16.9;105.0449_8.5;106.0645_59.9;107.0664_12.9;110.0605_34.5;110.0956_9.3;111.0549_23.6;117.058_13.1;118.0651_56.3;120.08_8.4;124.0756_290.6;124.0995_61.8;125.0793_30.9;126.0917_103.5;127.0945_13.6;134.0601_236.1;135.0596_27.2;136.0763_43.6;137.1052_7.8;143.0818_9.4;144.0827_9.6;146.0597_21.8;147.0912_18.0;148.0728_9.6;149.1068_10.4;151.0861_32.7;152.0713_27.2;152.0943_326.9;153.0688_9.1;153.1019_161.7;154.1057_15.8;162.0553_90.8;165.1022_99.9;166.1058_17.6;174.1269_18.0;175.0867_20.0;176.0701_94.5;176.0932_10.5;177.074_8.4;178.0753_11.4;179.0711_12.2;180.0896_58.1;184.0703_9.6;186.1268_21.8;187.0869_47.2;188.0943_16.3;193.0968_999.0;194.0995_65.4;195.1033_16.2;196.1104_7.3;198.128_21.8;201.1022_635.7;202.1056_69.0;203.1083_8.0;212.1068_74.5;213.1034_14.2;215.0803_7.8;215.1546_65.4;216.159_13.8;225.136_10.5;226.1225_32.7;227.0897_9.1;227.1236_7.3;227.1547_8.7;228.125_70.8;229.0971_563.1;230.0991_85.4;243.1491_653.9;244.1527_94.5;254.1168_87.2;255.1221_13.1 90 126 827 827_CNP0015598 0.0026159065154122097 0.8613161719371161 InChI=1S/C16H18N2O2/c1-4-9(2)13-14-12(16(20)17-13)15(19)10-7-5-6-8-11(10)18(14)3/h5-9,13H,4H2,1-3H3,(H,17,20) 1877.0;1001.0;1309.0;1409.0;1529.0;653.0;1877.0;1877.0;1977.0;1934.0;2077.0;1596.0;1058.0;1158.0;1156.0;1056.0;1056.0;1156.0;1256.0;753.0;653.0;653.0;753.0;1101.0;1934.0;1101.0;1213.0;1113.0;1013.0;1101.0;2242.0;1201.0;1877.0;1977.0;653.0;753.0;753.0;1001.0;2449.0;1539.0;1639.0;1113.0;1113.0;1013.0;1013.0;958.0;1101.0;958.0;1201.0;1058.0;1158.0;2285.0;753.0;653.0;1101.0;1201.0;2241.0;1113.0;1672.0;1013.0;1158.0;1058.0;958.0;958.0;1113.0;1977.0;1144.0;1244.0;753.0;653.0;653.0;753.0;1449.0;1201.0;1684.0;1784.0;958.0;958.0;448.0;1757.0;1857.0;1056.0;753.0;653.0;653.0;1256.0;653.0;853.0;1324.0;696.0;796.0;405.0;305.0 2 42.0333:n([C])[c];55.0541:[C]([C])([C])[C];56.0491:[C]([C])[C][N];57.0568:[C]([C])[C][N];65.0389:[c]([c][c])[c][c];77.0383:[c]1[c][c][c][c][c]1;79.0203:[c]([c])[c][c]c=O;80.0487:[c]([c])c([c])n[C];81.0572:[c]([c])c([c])n[C];81.0704:[C]([C])[C]([C])[C][c];82.0646:[c]([c])c([c])n[C];91.0543:[c]1[c][c]c([c][c]1)[c];92.0578:[c]1[c][c][c]c([c]1)[n];93.0566:[c]1[c][c][c]c([c]1)[n];94.0648:[C]([C])[C]([C])[C]N=[C];95.0733:[C]([C])[C]([C])[C]N=[C];96.0807:[C]([C])[C]([C])[C]N=[C];97.0844:[C]([C])[C]([C])[C]N=[C];98.0962:[C]([C])[C]([C])[C]N=[C];104.0497:[c]1[c][c][c]c([c]1)n[C];105.0449:[c]1[c][c]c([c][c]1)c=O;106.0645:[c]1[c][c][c]c([c]1)n[C];107.0664:[c]1[c][c][c]c([c]1)n[C];110.0605:[C]([C])[C]1[c][c]C(=N1)[O];110.0956:[C]([C])[C]([C])[C][c]n[C];111.0549:c1([c]C(=N[C]1)[O])n[C];117.058:[C]([C])[C]([C])[C]1[c][c][C]=N1;118.0651:[C]([C])[C]([C])[C]1[c][c][C]=N1;120.08:[C]([C])[C]([C])[C]1[c][c][C]=N1;124.0756:[C]([C])([C])[C]1[c][c]C(=N1)[O];124.0995:[C]([C])[C]([C])[C]([c]n[C])[N];125.0793:[C]([C])([C])[C]1[c][c]C(=N1)[O];126.0917:[C]([C])[C]([C])[C]([c])N=[C][O];127.0945:[C]([C])[C]([C])[C]([c])N=[C][O];134.0601:[c]1[c][c]c(c([c]1)n[C])c=O;135.0596:[c]1[c][c]c(c([c]1)n[C])c=O;136.0763:[C]([C])[C]([C])[C]1[c][c]C(=N1)[O];137.0707:[C]([C])[C]1c([c]C(=N1)[O])n[C];137.1052:[C]([C])[C]([C])[C]([c]n([C])[c])[N];143.0818:[c]1[c][c]c2c([c]1)n([C])[c][c][c]2;144.0827:[c]1[c][c]c2c([c]1)n([C])[c][c][c]2;146.0597:[C]([C])[C]([C])[C]1[c]c(c=O)[C]=N1;147.0912:[C]([C])[C]([C])[C]1c([c][C]=N1)n[C];148.0728:[C]([C])[C]([C])[C]1[c]c(c=O)[C]=N1;149.1068:[C]([C])[C]([C])[C]1c([c][C]=N1)n[C];151.0861:[C]([C])[C]([C])[C]1c([c]C(=N1)[O])[n];152.0713:[C]([C])([C])[C]1[c]c(c=O)C(=N1)[O];152.0943:[C]([C])[C]([C])[C]1c([c]C(=N1)[O])[n];153.0688:[C]([C])([C])[C]1[c]c(c=O)C(=N1)[O];153.1019:[C]([C])[C]([C])[C]1c([c]C(=N1)[O])[n];154.1057:[C]([C])[C]([C])[C]1c([c]C(=N1)[O])[n];162.0553:[c]([c])c1[c]c(c([c]n1[C])[C][O])=O;165.1022:[C]([C])[C]([C])[C]1c([c]C(=N1)[O])n[C];166.1058:[C]([C])[C]([C])[C]1c([c]C(=N1)[O])n[C];167.0748:[C]([C])[C]1c(c(c=O)C(=N1)[O])n[C];168.0815:[C]([C])[C]1c(c(c=O)C(=N1)[O])n[C];174.1269:[C]([C])[C]([C])[C][c]n([C])[c][c][c][c][c];175.0867:[C]([C])[C]([C])[C]1c(c(c=O)[C]=N1)n[C];176.0701:c1([c])[c]n([C])c2c(c1=O)C(=N[C]2)[O];176.0932:[C]([C])[C]([C])[C]1c(c(c=O)[C]=N1)n[C];177.074:[C]([C])[C]([C])[C]1c(c(c=O)C(=N1)[O])[n];178.0753:[C]([C])[C]([C])[C]1c(c(c=O)C(=N1)[O])[n];179.0711:[C]([C])[C]([C])[C]1c(c(c=O)C(=N1)[O])[n];180.0896:[C]([C])[C]([C])[C]1c(c(c=O)C(=N1)[O])[n];184.0703:[c]1[c][c]c2c([c]1)n([C])[c]c(c2=O)[C]=[N];186.1268:[C]([C])[C]([C])[C][c]n([C])c([c][c])[c][c][c];187.0869:[c]1[c][c][c]c([c]1)n([C])c2[c]C(=N[C]2)[O];188.0943:[c]1[c][c][c]c([c]1)n([C])c2[c]C(=N[C]2)[O];193.0968:[C]([C])[C]([C])[C]1c(c(c=O)C(=N1)[O])n[C];194.0995:[C]([C])[C]([C])[C]1c(c(c=O)C(=N1)[O])n[C];195.1033:[C]([C])[C]([C])[C]1c(c(c=O)C(=N1)[O])n[C];196.1104:[C]([C])[C]([C])[C]1c(c(c=O)C(=N1)[O])n[C];198.128:[C]([C])[C]([C])[C]c([c])n([C])c1[c][c][c][c][c]1;201.1022:[c]1[c][c]c2c([c]1)n([C])c([c]c2=O)[C][C][C];202.1056:[C]([C])[C]([C])[C]1c2c(c([c][c]n2[C])=O)[C]=N1;203.1083:[C]([C])[C]([C])[C]1c2c(c([c][c]n2[C])=O)[C]=N1;212.1068:[C]([C])[C]([C])[C]c1[c]c(c2[c][c][c][c]c2n1)=O;213.1034:[C]([C])[C]([C])[C]c1[c]c(c2[c][c][c][c]c2n1)=O;215.0803:[c]1[c][c]c2c([c]1)n([C])c3c(c2=O)C(=N[C]3)[O];215.1546:[C]([C])[C]([C])[C](c([c])n([C])c1[c][c][c][c][c]1)[N];216.159:[C]([C])[C]([C])[C](c([c])n([C])c1[c][c][c][c][c]1)[N];225.136:[C]([C])[C]([C])[C]1c([c][C]=N1)n([C])c2[c][c][c][c][c]2;226.1225:[C]([C])[C]([C])[C]c1[c]c(c2[c][c][c][c]c2n1[C])=O;227.0897:[c]1[c][c]c2c([c]1)nc3c(c2=O)C(=N[C]3[C][C])[O];227.1236:[C]([C])[C]([C])[C]c1[c]c(c2[c][c][c][c]c2n1[C])=O;227.1547:[C]([C])[C]([C])[C]1c([c][C]=N1)n([C])c2[c][c][c][c][c]2;228.125:[C]([C])[C]([C])[C]c1[c]c(c2[c][c][c][c]c2n1[C])=O;229.0971:[c]1[c][c]c2c([c]1)nc3c(c2=O)C(=N[C]3[C][C])[O];230.0991:[C]([C])[C]([C])[C]1c2c(c(c([c])[c]n2[C])=O)C(=N1)[O];243.1491:[C]([C])[C]([C])[C]1c([c]C(=N1)[O])n([C])c2[c][c][c][c][c]2;244.1527:[C]([C])[C]([C])[C]1c([c]C(=N1)[O])n([C])c2[c][c][c][c][c]2;254.1168:[C]([C])[C]([C])[C]1c2c(c(c3[c][c][c][c]c3n2)=O)C(=N1)[O];255.1221:[C]([C])[C]([C])[C]1c2c(c(c3[c][c][c][c]c3n2)=O)C(=N1)[O] 270.136827816 CNP0186650 C16H18N2O2 42.0333:[C2H3N]+H+;55.0541:[C4H7]+;56.0491:[C3H5N]+H+;57.0568:[C3H5N+H]+H+;65.0389:[C5H4]+H+;77.0383:[C6H4]+H+;79.0203:[C5H2O]+H+;80.0487:[C5H5N]+H+;81.0572:[C5H5N+H]+H+;81.0704:[C6H10-H]+;82.0646:[C5H5N+2H]+H+;91.0543:[C7H4+2H]+H+;92.0578:[C6H4N+H]+H+;93.0566:[C6H4N+2H]+H+;94.0648:[C6H9N-H]+;95.0733:[C6H9N]+;96.0807:[C6H9N]+H+;97.0844:[C6H9N+H]+H+;98.0962:[C6H9N+2H]+H+;104.0497:[C7H7N-H]+;105.0449:[C7H4O]+H+;106.0645:[C7H7N]+H+;107.0664:[C7H7N+H]+H+;110.0605:[C6H6NO+H]+H+;110.0956:[C7H13N-H]+;111.0549:[C5H5N2O+H]+H+;117.058:[C8H9N-2H]+;118.0651:[C8H9N-H]+;120.08:[C8H9N]+H+;124.0756:[C7H8NO+H]+H+;124.0995:[C7H13N2-H]+;125.0793:[C7H8NO+2H]+H+;126.0917:[C7H11NO]+H+;127.0945:[C7H11NO+H]+H+;134.0601:[C8H7NO]+H+;135.0596:[C8H7NO+H]+H+;136.0763:[C8H11NO-H]+;137.0707:[C7H9N2O]+;137.1052:[C8H13N2]+;143.0818:[C10H7N+H]+H+;144.0827:[C10H7N+2H]+H+;146.0597:[C9H9NO-H]+;147.0912:[C9H12N2-H]+;148.0728:[C9H9NO]+H+;149.1068:[C9H12N2]+H+;151.0861:[C8H11N2O]+;152.0713:[C8H8NO2+H]+H+;152.0943:[C8H11N2O]+H+;153.0688:[C8H8NO2+2H]+H+;153.1019:[C8H11N2O+H]+H+;154.1057:[C8H11N2O+2H]+H+;162.0553:[C9H6NO2+H]+H+;165.1022:[C9H14N2O-H]+;166.1058:[C9H14N2O]+;167.0748:[C8H9N2O2+H]+H+;168.0815:[C8H9N2O2+2H]+H+;174.1269:[C12H17N-H]+;175.0867:[C10H12N2O-H]+;176.0701:[C9H6N2O2+H]+H+;176.0932:[C10H12N2O]+;177.074:[C9H11N2O2-2H]+;178.0753:[C9H11N2O2-H]+;179.0711:[C9H11N2O2]+;180.0896:[C9H11N2O2]+H+;184.0703:[C11H6N2O+H]+H+;186.1268:[C13H17N-H]+;187.0869:[C11H9N2O+H]+H+;188.0943:[C11H9N2O+2H]+H+;193.0968:[C10H14N2O2-H]+;194.0995:[C10H14N2O2]+;195.1033:[C10H14N2O2]+H+;196.1104:[C10H14N2O2+H]+H+;198.128:[C14H17N-H]+;201.1022:[C13H12NO+2H]+H+;202.1056:[C12H12N2O+H]+H+;203.1083:[C12H12N2O+2H]+H+;212.1068:[C14H14NO]+;213.1034:[C14H14NO]+H+;215.0803:[C12H9N2O2+H]+H+;215.1546:[C14H17N2+H]+H+;216.159:[C14H17N2+2H]+H+;225.136:[C15H16N2]+H+;226.1225:[C15H17NO-H]+;227.0897:[C13H10N2O2]+H+;227.1236:[C15H17NO]+;227.1547:[C15H16N2+2H]+H+;228.125:[C15H17NO]+H+;229.0971:[C13H10N2O2+2H]+H+;230.0991:[C13H15N2O2-H]+;243.1491:[C15H18N2O]+H+;244.1527:[C15H18N2O+H]+H+;254.1168:[C15H15N2O2-H]+;255.1221:[C15H15N2O2]+ 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93 126 827 827_CNP0186650 0.002592461032665594 0.8445361173490236 InChI=1S/C16H18N2O2/c1-10-2-5-14-13(8-10)17-15(20-14)12-6-7-18(9-12)16(19)11-3-4-11/h2,5,8,11-12H,3-4,6-7,9H2,1H3 958.0;958.0;1001.0;1001.0;1324.0;1224.0;1804.0;2580.0;2185.0;1496.0;1396.0;1396.0;2415.0;1356.0;1456.0;1596.0;1496.0;1661.0;1396.0;1396.0;1496.0;1596.0;1356.0;1456.0;1456.0;1639.0;1539.0;753.0;1439.0;1661.0;1834.0;1934.0;1291.0;796.0;696.0;696.0;796.0;2282.0;1904.0;2182.0;2282.0;2299.0;2022.0;448.0;1529.0;1934.0;1629.0;2139.0;2139.0;2239.0;696.0;2022.0;1529.0;2099.0;1729.0;2052.0;2152.0;2052.0;2252.0;2139.0;1456.0;1356.0;1356.0;1456.0;2052.0;2152.0;2252.0;2196.0;2296.0;753.0;1572.0;1158.0;1572.0;1672.0;1456.0;1356.0;853.0;1891.0;1791.0;1791.0;610.0;610.0;2120.0;2285.0;305.0;305.0;405.0;1191.0;1091.0;696.0;1396.0;1001.0;1396.0;1496.0;348.0;348.0;1596.0;2167.0;448.0;348.0 2 42.0333:[C]([C])[N];55.0541:[C][C][C][C];56.0491:[C]([C])[N][C];57.0568:[C]([C])[N][C];65.0389:[c][c]c([C])[c];67.0545:[c][c]c([C])[c];77.0383:[c]1[c][c][c][c][c]1;79.0203:[c]([c])c([c][c])o;79.0544:[c][c]c([C])[c][c];80.0487:[C]1[C][C]1[C][N][C];81.0572:[C]1[C][C]1[C][N][C];82.0646:[C]1[C][C]1[C][N][C];83.0596:[c]([c][c][C])[c]o;91.0543:[c]1[c]c([C])[c][c][c]1;92.0578:[c]1[c]c([C])[c][c][c]1;93.0566:[C]1[C][C]1[C][N][C][C];94.0648:[C]1[C][C]1[C][N][C][C];95.0498:[C]1[C][C]([C][N]1)[c][n];95.0733:[C]1[C][C]1[C][N][C][C];96.0807:[C]1[C][C]1[C][N][C][C];97.0844:[C]1[C][C]1[C][N][C][C];98.0962:[C]1[C][C]1[C][N][C][C];104.0497:[c]1[c]c([C])[c]c([c]1)[n];105.0449:[c]1[c]c([C])[c][c]c1o;106.0645:[c]1[c]c([C])[c]c([c]1)[n];107.0664:[C]1[C][C]1[C]N([C][C])[C];108.0804:[C]1[C][C]1[C]N([C][C])[C];110.0605:[C]1[C][C]1C([N][C][C])=O;110.0956:[C]1[C][C]1[C]N([C][C])[C];111.0549:[C]1[C][C]([C][N]1)c([n])o;117.058:[c]1[c]c([C])[c]c([c]1)n[c];118.0651:[c]1[c]c([C])[c]c([c]1)n[c];120.08:[C]1[C][C]1[C]N2[C][C][C][C]2;124.0756:[C]1[C][C]1C(N([C][C])[C])=O;125.0793:[C]1[C][C]1C(N([C][C])[C])=O;126.0917:[C]1[C][C]1C(N([C][C])[C])=O;127.0945:[C]1[C][C]1C(N([C][C])[C])=O;128.052:[c]1[c]c([C])[c]c([c]1)n[c][C];128.0603:[C]1[C][C]([C]N1[C]=O)[c]o;130.0642:[c]1[c]c([C])[c]c([c]1)n[c][C];131.0687:[c]1[c]c([C])[c]c([c]1)n[c][C];132.0798:[C]1[C][C]1[C]N2[C][C][C]([C]2)[c];133.0755:[c]1[c]c([C])[c][c]c1o[c][C];134.0601:[c]1[c]c([C])[c]c2c1o[c]n2;135.0596:[C]1[C][C]([C][N]1)c2n[c][c]o2;136.0763:[C][C][C]([C])c1n[c]c([c])o1;137.0707:[C]1[C][C]([C][N]1)c2n[c][c]o2;143.0818:[c]1[c]c([C])[c]c([c]1)n[c][C][C];144.0827:[c]1[c]c([C])[c]c([c]1)n[c][C][C];145.0797:[c]1[c]c([C])[c]c([c]1)n[c][C][C];146.0597:[c]1[c]c([C])[c]c2c1oc([C])n2;147.0912:[c]1[c]c([C])[c][c]c1o[c][C][C];148.0728:[C]1[C][C]([C][N]1)c2n[c]c([c])o2;149.1068:[C]1[C][C]1[C]N2[C][C][C]([C]2)[c][n];151.0861:[C]1[C][C]([C][N]1)c2n[c]c([c])o2;152.0713:[C]1[C][C]([C]N1C([C][C])=O)[c]o;152.0943:[C]1[C][C]([C]N1C([C][C])=O)[c][n];153.0688:[C]1[C][C]([C]N1C([C][C])=O)[c]o;153.1019:[C]1[C][C]([C]N1C([C][C])=O)[c][n];158.0936:[c]1[c]c([C])[c]c([c]1)n[c][C]([C])[C];163.0865:[C]1[C][C]1C(N2[C][C][C]([C]2)[c][n])=O;164.0922:[C]1[C][C]1C(N2[C][C][C]([C]2)[c][n])=O;165.1022:[C]1[C][C]1C(N2[C][C][C]([C]2)[c][n])=O;166.1058:[C]1[C][C]1C(N2[C][C][C]([C]2)[c][n])=O;167.0748:[C]1[C][C]([C]N1C([C][C])=O)c([n])o;168.0815:[C]1[C][C]([C]N1C([C][C])=O)c([n])o;169.1002:[C]1[C][C]([C]N1C([C][C])=O)c([n])o;170.0962:[c]1[c]c([C])[c]c([c]1)n[c][C]([C][C])[C];174.1269:[c]1[c]c([C])[c]c([c]1)n[c][C]([C][C])[C];175.0867:[c]1[c]c([C])[c]c2c1oc([C]([C])[C])n2;176.0701:[C]1[C][C]([C]N1[C]=O)c2n[c]c([c])o2;176.0932:[c]1[c]c([C])[c]c2c1oc([C][C][N])n2;177.074:[C]1[C][C]([C]N1[C]=O)c2n[c]c([c])o2;178.0753:[C]1[C][C]([C]N1[C]=O)c2n[c]c([c])o2;179.0711:[C]1[C][C]1C(N2[C][C][C]([C]2)c([n])o)=O;180.0896:[C]1[C][C]1C(N2[C][C][C]([C]2)c([n])o)=O;184.0703:[c]1[c][c][c]c2c1oc([C]3[C][C][N][C]3)n2;184.1116:[c]1[c]c([C])[c]c([c]1)n[c][C]2[C][C][N][C]2;185.0966:[c]1[c]c([C])[c]c([c]1)n[c][C]2[C][C][N][C]2;186.1268:[c]1[c]c([C])[c]c([c]1)n[c][C]2[C][C][N][C]2;187.0869:[c]1[c]c([C])[c]c2c1oc([C]([C][C])[C])n2;188.0943:[c]1[c]c([C])[c]c2c1oc([C]([C][C])[C])n2;193.0968:[C]1[C][C]([C]N1C([C][C])=O)c2n[c][c]o2;194.0995:[C]1[C][C]([C]N1C([C]([C])[C])=O)c([n])o[c];201.1022:[c]1[c]c([C])[c]c2c1oc([C]3[C][C][N][C]3)n2;202.1056:[c]1[c]c([C])[c]c2c1oc([C]3[C][C][N][C]3)n2;203.1083:[c]1[c]c([C])[c]c2c1oc([C]3[C][C][N][C]3)n2;212.1068:[c]1[c]c([C])[c]c2c1oc([C]3[C][C]N([C]3)[C])n2;213.1034:[c]1[c]c([C])[c]c2c1oc([C]3[C][C]N([C]3)[C])n2;215.0803:[c]1[c][c][c]c2c1oc([C]3[C][C]N([C]3)[C]=O)n2;226.1225:[C]1[C][C]1[C][N][C][C]c2nc3[c]c([C])[c][c]c3o2;227.0897:[C]1[C][C]1C([N][C][C]c2nc3[c][c][c][c]c3o2)=O;227.1236:[C]1[C][C]1[C][N][C][C]c2nc3[c]c([C])[c][c]c3o2;228.125:[C]1[C][C]1[C][N][C][C]c2nc3[c]c([C])[c][c]c3o2;229.0971:[c]1[c]c([C])[c]c2c1oc([C]3[C][C]N([C]3)[C]=O)n2;230.0991:[c]1[c]c([C])[c]c2c1oc([C]3[C][C]N([C]3)[C]=O)n2;243.1491:[C]1[C][C]1[C][N][C][C]([C])c2nc3[c]c([C])[c][c]c3o2;244.1527:[C]1[C][C]1[C]N2[C][C][C]([C]2)c3nc([c][c][C])c([c])o3;254.1168:[C]1[C][C]1C(N2[C][C][C]([C]2)c3nc4[c][c][c][c]c4o3)=O;255.1221:[C]1[C][C]1C(N2[C][C][C]([C]2)c3nc4[c][c][c][c]c4o3)=O 270.136827816 CNP0067106 C16H18N2O2 42.0333:[C2H4N]+;55.0541:[C4H7]+;56.0491:[C3H6N]+;57.0568:[C3H6N]+H+;65.0389:[C5H6-H]+;67.0545:[C5H6]+H+;77.0383:[C6H3+H]+H+;79.0203:[C5H3O]+;79.0544:[C6H6]+H+;80.0487:[C5H7N-H]+;81.0572:[C5H7N]+;82.0646:[C5H7N]+H+;83.0596:[C5H5O+H]+H+;91.0543:[C7H6]+H+;92.0578:[C7H6+H]+H+;93.0566:[C6H9N-2H]+;94.0648:[C6H9N-H]+;95.0498:[C5H7N2]+;95.0733:[C6H9N]+;96.0807:[C6H9N]+H+;97.0844:[C6H9N+H]+H+;98.0962:[C6H9N+2H]+H+;104.0497:[C7H6N]+;105.0449:[C7H6O-H]+;106.0645:[C7H6N+H]+H+;107.0664:[C7H11N-2H]+;108.0804:[C7H11N-H]+;110.0605:[C6H9NO-H]+;110.0956:[C7H11N]+H+;111.0549:[C5H7N2O]+;117.058:[C8H6N]+H+;118.0651:[C8H6N+H]+H+;120.08:[C8H12N-2H]+;124.0756:[C7H11NO-H]+;125.0793:[C7H11NO]+;126.0917:[C7H11NO]+H+;127.0945:[C7H11NO+H]+H+;128.052:[C9H7N-H]+;128.0603:[C6H7NO2+2H]+H+;130.0642:[C9H7N]+H+;131.0687:[C9H7N+H]+H+;132.0798:[C9H12N-2H]+;133.0755:[C9H7O+H]+H+;134.0601:[C8H6NO+H]+H+;135.0596:[C7H7N2O]+;136.0763:[C8H8NO+H]+H+;137.0707:[C7H7N2O+H]+H+;143.0818:[C10H9N]+;144.0827:[C10H9N]+H+;145.0797:[C10H9N+H]+H+;146.0597:[C9H7NO]+H+;147.0912:[C10H9O+H]+H+;148.0728:[C8H8N2O]+;149.1068:[C9H12N2]+H+;151.0861:[C8H8N2O+2H]+H+;152.0713:[C8H10NO2]+;152.0943:[C8H10N2O+H]+H+;153.0688:[C8H10NO2]+H+;153.1019:[C8H10N2O+2H]+H+;158.0936:[C11H11N]+H+;163.0865:[C9H12N2O-H]+;164.0922:[C9H12N2O]+;165.1022:[C9H12N2O]+H+;166.1058:[C9H12N2O+H]+H+;167.0748:[C8H10N2O2]+H+;168.0815:[C8H10N2O2+H]+H+;169.1002:[C8H10N2O2+2H]+H+;170.0962:[C12H13N-H]+;174.1269:[C12H13N+2H]+H+;175.0867:[C11H11NO+H]+H+;176.0701:[C9H8N2O2]+;176.0932:[C10H9N2O+2H]+H+;177.074:[C9H8N2O2]+H+;178.0753:[C9H8N2O2+H]+H+;179.0711:[C9H12N2O2-H]+;180.0896:[C9H12N2O2]+;184.0703:[C11H10N2O-2H]+;184.1116:[C12H13N2-H]+;185.0966:[C12H13N2]+;186.1268:[C12H13N2]+H+;187.0869:[C12H13NO]+;188.0943:[C12H13NO]+H+;193.0968:[C10H10N2O2+2H]+H+;194.0995:[C10H12N2O2+H]+H+;201.1022:[C12H13N2O]+;202.1056:[C12H13N2O]+H+;203.1083:[C12H13N2O+H]+H+;212.1068:[C13H13N2O-H]+;213.1034:[C13H13N2O]+;215.0803:[C12H10N2O2]+H+;226.1225:[C14H14N2O]+;227.0897:[C13H11N2O2]+;227.1236:[C14H14N2O]+H+;228.125:[C14H14N2O+H]+H+;229.0971:[C13H13N2O2]+;230.0991:[C13H13N2O2]+H+;243.1491:[C15H16N2O+2H]+H+;244.1527:[C15H17N2O+2H]+H+;254.1168:[C15H15N2O2-H]+;255.1221:[C15H15N2O2]+ UHFFFAOYSA GMZQVPLCAUSCDG 1079.734424019436 42.0333_9.1;55.0541_11.4;56.0491_14.9;57.0568_11.4;65.0389_13.8;67.0545_10.0;77.0383_10.4;79.0203_8.7;79.0544_9.3;80.0487_15.3;81.0572_16.2;82.0646_50.9;83.0596_17.4;91.0543_435.9;92.0578_21.8;93.0566_12.7;94.0648_30.9;95.0498_16.5;95.0733_8.5;96.0807_399.6;97.0844_25.4;98.0962_181.6;104.0497_16.9;105.0449_8.5;106.0645_59.9;107.0664_12.9;108.0804_116.2;110.0605_34.5;110.0956_9.3;111.0549_23.6;117.058_13.1;118.0651_56.3;120.08_8.4;124.0756_290.6;125.0793_30.9;126.0917_103.5;127.0945_13.6;128.052_10.9;128.0603_9.8;130.0642_21.8;131.0687_8.7;132.0798_23.6;133.0755_18.0;134.0601_236.1;135.0596_27.2;136.0763_43.6;137.0707_52.7;143.0818_9.4;144.0827_9.6;145.0797_7.6;146.0597_21.8;147.0912_18.0;148.0728_9.6;149.1068_10.4;151.0861_32.7;152.0713_27.2;152.0943_326.9;153.0688_9.1;153.1019_161.7;158.0936_10.7;163.0865_56.3;164.0922_7.4;165.1022_99.9;166.1058_17.6;167.0748_12.2;168.0815_14.9;169.1002_9.6;170.0962_13.4;174.1269_18.0;175.0867_20.0;176.0701_94.5;176.0932_10.5;177.074_8.4;178.0753_11.4;179.0711_12.2;180.0896_58.1;184.0703_9.6;184.1116_38.1;185.0966_7.4;186.1268_21.8;187.0869_47.2;188.0943_16.3;193.0968_999.0;194.0995_65.4;201.1022_635.7;202.1056_69.0;203.1083_8.0;212.1068_74.5;213.1034_14.2;215.0803_7.8;226.1225_32.7;227.0897_9.1;227.1236_7.3;228.125_70.8;229.0971_563.1;230.0991_85.4;243.1491_653.9;244.1527_94.5;254.1168_87.2;255.1221_13.1 100 126 827 827_CNP0067106 0.002592746063425232 0.7981763513762918 InChI=1S/C16H18N2O2/c1-10(20)11-5-6-14-13(9-11)12-3-2-4-15(16(12)18-14)17-7-8-19/h5-6,9,18-19H,2-4,7-8H2,1H3 1073.0;1309.0;1101.0;1201.0;1967.0;2067.0;1673.0;1572.0;1838.0;1156.0;1056.0;2038.0;1044.0;1324.0;1530.0;1256.0;1156.0;1224.0;1056.0;1056.0;1156.0;1256.0;1968.0;1773.0;1673.0;2168.0;1573.0;1530.0;1673.0;1630.0;1921.0;2021.0;1244.0;1685.0;1585.0;1673.0;1921.0;1773.0;1921.0;2121.0;2121.0;1044.0;1044.0;1144.0;1244.0;1529.0;1629.0;1225.0;1325.0;1585.0;1325.0;2021.0;1785.0;1044.0;1144.0;1244.0;1921.0;1672.0;1920.0;2284.0;1325.0;1225.0;1639.0;1225.0;1325.0;1144.0;1920.0;2020.0;2120.0;2184.0;1061.0;961.0;961.0;1061.0;1772.0;1324.0;1224.0;796.0;753.0;853.0;1639.0;796.0;1244.0;1556.0;1456.0;796.0;696.0;796.0;796.0;1224.0;1224.0;613.0;713.0;1144.0;1191.0;305.0;796.0;348.0;348.0;696.0;796.0;1639.0;2167.0;448.0;348.0 2 42.0333:[C][C][N];55.0541:[C][C][C][C];56.0491:[C]([C])[C]=[N];57.0568:[C]([C])[C]=[N];65.0389:[C]([C])c([c])[c];67.0545:[C]([C])c([c])[c];77.0383:[c]1[c][c][c][c][c]1;79.0203:[c][c]c([c])[C]=O;79.0544:[C]1[C][C][C][c][c]1;80.0487:[C]([C])[C]=N[C][C];81.0572:[C]([C])[C]=N[C][C];81.0704:[C]1[C][C][C][c][c]1;82.0646:[C][C][C][C]=N[C];83.0596:C([C])(c([c])[c])=O;92.0578:[C]1[C][C]C([c][c]1)=[N];93.0566:[C][C][C][C]=N[C][C];94.0648:[C][C][C][C]=N[C][C];95.0498:[c][c]c([c])C([C])=O;95.0733:[C][C][C][C]=N[C][C];96.0807:[C][C][C][C]=N[C][C];97.0844:[C][C][C][C]=N[C][C];98.0962:[C][C][C][C]=N[C][C];103.0536:[c]1[c]c([c][c][c]1)[C][C];104.0497:[C]1[C][C]C([c][c]1)=N[C];105.0449:[c]1[c]c([c][c][c]1)[C]=O;105.0701:[c]1[c]c([c][c][c]1)[C][C];106.0645:[C]1[C][C]C([c][c]1)=N[C];107.0664:[C]1[C][C]C(c([c]1)[n])=[N];108.0804:[C]1[C][C]C([c][c]1)=N[C];109.0764:[C]1[C][C]C(c([c]1)[n])=[N];110.0605:[C]([C]N=C([C])[c][c])[O];111.0549:[C]([C]N=C([C])[c][n])[O];117.058:[c]1[c][c][c]c2[c][c]nc12;118.0651:[C]1[C][C]C([c][c]1)=N[C][C];120.08:[C]1[C][C]C([c][c]1)=N[C][C];123.0918:[C]1[C][C]C(c([c]1)[n])=N[C];124.0756:[C]([C]N=C([C])[c][c][C])[O];124.0995:[C]1[C][C]C(c([c]1)[n])=N[C];125.0793:[C]([C]N=C([C])c([c])[n])[O];126.0917:[C]([C]N=C([C])[c][c][C])[O];127.0945:[C]([C]N=C([C])c([c])[n])[O];128.052:[c]1[c][c][c]c2c([C])[c]nc12;128.0603:[c]1[c][c][c]c2c([C])[c]nc12;130.0642:[c]1[c][c][c]c2c([C])[c]nc12;131.0687:[c]1[c][c][c]c2c([C])[c]nc12;132.0798:[C]1[C][C]C(c2c1[c][c]n2)=[N];133.0755:[C]1[C][C]C(c2c1[c][c]n2)=[N];134.0601:[c]1[c]c([c][c]c1[n])C([C])=O;135.0596:[c]1[c]c([c][c]c1[n])C([C])=O;135.0918:[C]1[C][C]C(c([c]1)[n])=N[C][C];136.0763:[C]1[C][C]C([c][c]1)=N[C][C][O];137.0707:[C]([C]N=C([C])c([c][C])[n])[O];137.1052:[C]1[C][C]C(c([c]1)[n])=N[C][C];143.0818:[C]([C])c1c2[c][c][c][c]c2n[c]1;144.0827:[C]([C])c1c2[c][c][c][c]c2n[c]1;145.0797:[C]([C])c1c2[c][c][c][c]c2n[c]1;146.0597:[c]1[c]c([c]c([c])c1[n])C([C])=O;147.0912:[C]1[C][C]C(c2c1[c][c]n2)=N[C];148.0728:[C]([C]N=C([C])c1[c][c][c]n1)[O];149.1068:[C]([C][C])[c][c][c]c([c])C([C])=O;151.0861:[C]1[C][C]C(c([c]1)[n])=N[C][C][O];152.0943:[C]1[C][C]C(c([c]1)[n])=N[C][C][O];153.0688:[c]1[c]c([c]c2c([C])[c]nc12)[C][C];153.1019:[C]1[C][C]C(c([c]1)[n])=N[C][C][O];154.1057:[C]1[C][C]C(c([c]1)[n])=N[C][C][O];158.0936:[C]([C][C])c1c2[c][c][c][c]c2n[c]1;163.0865:[C]([C]N=C([C])c1c([C])[c][c]n1)[O];164.0922:[C]([C]N=C([C])c1c([C])[c][c]n1)[O];165.1022:[C]([C]N=C([C])c1c([C])[c][c]n1)[O];166.1058:[C][C][C]C([c]n[c][c])=N[C][C][O];167.0748:[C]1[C][C][C]c2c1c3[c][c][c][c]c3n2;168.0815:[C]1[C][C][C]c2c1c3[c][c][c][c]c3n2;169.1002:[C]1[C][C][C]c2c1c3[c][c][c][c]c3n2;170.0962:[C]1[C][C][C]c2c1c3[c][c][c][c]c3n2;174.1269:[C]1[C][C]C(c2c1[c]c([c][c])n2)=N[C];175.0867:[C]1[C][C]C(c2c1[c][c]n2)=N[C][C][O];176.0932:[C]1[C][C]C(c2c1[c][c]n2)=N[C][C][O];184.0703:[C]([C])c1c2[c]c([c][c]c2n[c]1)C([C])=O;184.1116:[C]1[C][C]C(c2c1c3[c][c][c][c]c3n2)=[N];185.0966:[C]1[C][C]C(c2c1c3[c][c][c][c]c3n2)=[N];186.1268:[C]([C][C])c1c2[c]c([c][c]c2n[c]1)[C][C];187.0869:[C]([C])c1c2[c]c([c][c]c2n[c]1)C([C])=O;188.0943:[c]1[c][c][c]c2[c]c([C]=N[C][C][O])nc12;193.0968:[C]1[C][C][C]c2c1c3[c]c([c][c]c3n2)[C][C];194.0995:[C]1[C][C][C]c2c1c3[c]c([c][c]c3n2)[C][C];195.1033:[C]1[C][C]C(c2c1c3[c][c][c][c]c3n2)=N[C];196.1104:[C]1[C][C]C(c2c1c3[c][c][c][c]c3n2)=N[C];198.128:[C]1[C][C]C(c2c1c3[c][c][c][c]c3n2)=N[C];201.1022:[C]([C][C])c1c2[c]c([c][c]c2n[c]1)C([C])=O;202.1056:[C]1[C][C]C(c2c1c([c])c([c])n2)=N[C][C][O];203.1083:[C]1[C][C]C(c2c1c([c])c([c])n2)=N[C][C][O];212.1068:[C]1[C][C][C]c2c1c3[c]c([c][c]c3n2)C([C])=O;213.1034:[C]1[C][C][C]c2c1c3[c]c([c][c]c3n2)C([C])=O;215.0803:[c]1[c]c([c]c2[c]c([C]=N[C][C][O])nc12)[C]=O;225.136:[C]1[C][C]C(c2c1c3[c]c([c][c]c3n2)[C][C])=N[C];226.1225:[C]1[C][C]C(c2c1c3[c]c([c][c]c3n2)C([C])=O)=[N];227.0897:[c]1[c]c([c]c2[c]c([C]=N[C][C][O])nc12)C([C])=O;227.1236:[C]1[C][C]C(c2c1c3[c][c][c][c]c3n2)=N[C][C][O];228.125:[C]1[C][C]C(c2c1c3[c][c][c][c]c3n2)=N[C][C][O];229.0971:[c]1[c]c([c]c2[c]c([C]=N[C][C][O])nc12)C([C])=O;230.0991:[c]1[c]c([c]c2[c]c([C]=N[C][C][O])nc12)C([C])=O;243.1491:[c]1[c]c([c]c2c([C])c(C([C])=N[C][C][O])nc12)[C][C];244.1527:[C]1[C][C]C(c2c1c([c][c][C][C])c([c])n2)=N[C][C][O];254.1168:[C]1[C][C]C(c2c1c3[c]c([c][c]c3n2)[C]=O)=N[C][C][O];255.1221:[C]1[C][C]C(c2c1c3[c]c([c][c]c3n2)[C]=O)=N[C][C][O] 270.136827816 CNP0421655 C16H18N2O2 42.0333:[C2H2N+H]+H+;55.0541:[C4H6]+H+;56.0491:[C3H4N+H]+H+;57.0568:[C3H4N+2H]+H+;65.0389:[C5H5]+;67.0545:[C5H5+H]+H+;77.0383:[C6H3+H]+H+;79.0203:[C5H3O]+;79.0544:[C6H6]+H+;80.0487:[C5H7N-H]+;81.0572:[C5H7N]+;81.0704:[C6H6+2H]+H+;82.0646:[C5H8N]+;83.0596:[C5H5O+H]+H+;92.0578:[C6H6N]+;93.0566:[C6H9N-2H]+;94.0648:[C6H9N-H]+;95.0498:[C6H6O]+H+;95.0733:[C6H9N]+;96.0807:[C6H9N]+H+;97.0844:[C6H9N+H]+H+;98.0962:[C6H9N+2H]+H+;103.0536:[C8H6]+H+;104.0497:[C7H8N-2H]+;105.0449:[C7H3O+H]+H+;105.0701:[C8H6+2H]+H+;106.0645:[C7H8N]+;107.0664:[C6H7N2]+;108.0804:[C7H8N+H]+H+;109.0764:[C6H7N2+H]+H+;110.0605:[C6H7NO]+H+;111.0549:[C5H8N2O-H]+;117.058:[C8H4N+2H]+H+;118.0651:[C8H9N-H]+;120.08:[C8H9N]+H+;123.0918:[C7H9N2+H]+H+;124.0756:[C7H9NO]+H+;124.0995:[C7H9N2+2H]+H+;125.0793:[C6H8N2O]+H+;126.0917:[C7H9NO+2H]+H+;127.0945:[C6H8N2O+2H]+H+;128.052:[C9H6N]+;128.0603:[C9H6N]+;130.0642:[C9H6N+H]+H+;131.0687:[C9H6N+2H]+H+;132.0798:[C8H7N2]+H+;133.0755:[C8H7N2+H]+H+;134.0601:[C8H7NO]+H+;135.0596:[C8H7NO+H]+H+;135.0918:[C8H10N2]+H+;136.0763:[C8H11NO-H]+;137.0707:[C7H10N2O-H]+;137.1052:[C8H10N2+2H]+H+;143.0818:[C10H8N]+H+;144.0827:[C10H8N+H]+H+;145.0797:[C10H8N+2H]+H+;146.0597:[C9H7NO]+H+;147.0912:[C9H9N2+H]+H+;148.0728:[C8H8N2O]+;149.1068:[C10H11O+H]+H+;151.0861:[C8H12N2O-H]+;152.0943:[C8H12N2O]+;153.0688:[C11H9N-2H]+;153.1019:[C8H12N2O]+H+;154.1057:[C8H12N2O+H]+H+;158.0936:[C11H10N+H]+H+;163.0865:[C9H10N2O]+H+;164.0922:[C9H10N2O+H]+H+;165.1022:[C9H10N2O+2H]+H+;166.1058:[C9H13N2O]+H+;167.0748:[C12H10N-H]+;168.0815:[C12H10N]+;169.1002:[C12H10N]+H+;170.0962:[C12H10N+H]+H+;174.1269:[C11H11N2+2H]+H+;175.0867:[C10H12N2O-H]+;176.0932:[C10H12N2O]+;184.0703:[C12H11NO-H]+;184.1116:[C12H10N2+H]+H+;185.0966:[C12H10N2+2H]+H+;186.1268:[C13H13N+2H]+H+;187.0869:[C12H11NO+H]+H+;188.0943:[C11H9N2O+2H]+H+;193.0968:[C14H13N-2H]+;194.0995:[C14H13N-H]+;195.1033:[C13H12N2-H]+;196.1104:[C13H12N2]+;198.128:[C13H12N2+H]+H+;201.1022:[C13H13NO+H]+H+;202.1056:[C12H14N2O]+;203.1083:[C12H14N2O]+H+;212.1068:[C14H13NO]+H+;213.1034:[C14H13NO+H]+H+;215.0803:[C12H9N2O2+H]+H+;225.136:[C15H15N2+H]+H+;226.1225:[C14H13N2O]+H+;227.0897:[C13H12N2O2-H]+;227.1236:[C14H15N2O]+;228.125:[C14H15N2O]+H+;229.0971:[C13H12N2O2]+H+;230.0991:[C13H12N2O2+H]+H+;243.1491:[C15H16N2O+2H]+H+;244.1527:[C15H17N2O+2H]+H+;254.1168:[C15H15N2O2-H]+;255.1221:[C15H15N2O2]+ UHFFFAOYSA SJTJDHQDMQISHL 1020.4637378025238 42.0333_9.1;55.0541_11.4;56.0491_14.9;57.0568_11.4;65.0389_13.8;67.0545_10.0;77.0383_10.4;79.0203_8.7;79.0544_9.3;80.0487_15.3;81.0572_16.2;81.0704_8.9;82.0646_50.9;83.0596_17.4;92.0578_21.8;93.0566_12.7;94.0648_30.9;95.0498_16.5;95.0733_8.5;96.0807_399.6;97.0844_25.4;98.0962_181.6;103.0536_49.0;104.0497_16.9;105.0449_8.5;105.0701_32.7;106.0645_59.9;107.0664_12.9;108.0804_116.2;109.0764_59.9;110.0605_34.5;111.0549_23.6;117.058_13.1;118.0651_56.3;120.08_8.4;123.0918_27.2;124.0756_290.6;124.0995_61.8;125.0793_30.9;126.0917_103.5;127.0945_13.6;128.052_10.9;128.0603_9.8;130.0642_21.8;131.0687_8.7;132.0798_23.6;133.0755_18.0;134.0601_236.1;135.0596_27.2;135.0918_15.1;136.0763_43.6;137.0707_52.7;137.1052_7.8;143.0818_9.4;144.0827_9.6;145.0797_7.6;146.0597_21.8;147.0912_18.0;148.0728_9.6;149.1068_10.4;151.0861_32.7;152.0943_326.9;153.0688_9.1;153.1019_161.7;154.1057_15.8;158.0936_10.7;163.0865_56.3;164.0922_7.4;165.1022_99.9;166.1058_17.6;167.0748_12.2;168.0815_14.9;169.1002_9.6;170.0962_13.4;174.1269_18.0;175.0867_20.0;176.0932_10.5;184.0703_9.6;184.1116_38.1;185.0966_7.4;186.1268_21.8;187.0869_47.2;188.0943_16.3;193.0968_999.0;194.0995_65.4;195.1033_16.2;196.1104_7.3;198.128_21.8;201.1022_635.7;202.1056_69.0;203.1083_8.0;212.1068_74.5;213.1034_14.2;215.0803_7.8;225.136_10.5;226.1225_32.7;227.0897_9.1;227.1236_7.3;228.125_70.8;229.0971_563.1;230.0991_85.4;243.1491_653.9;244.1527_94.5;254.1168_87.2;255.1221_13.1 105 126 827 827_CNP0421655 0.002520512205869649 0.7961663966747712 InChI=1S/C16H18N2O2/c1-9(2)14-12-7-6-11(5-4-10(3)15(17)19)8-13(12)18-16(14)20/h4,6-8H,5H2,1-3H3,(H2,17,19)(H,18,20) 2649.0;696.0;1172.0;1321.0;1521.0;1101.0;1572.0;708.0;708.0;1672.0;808.0;961.0;1101.0;1201.0;1584.0;1684.0;1837.0;1784.0;1265.0;1309.0;2342.0;1465.0;1509.0;1684.0;1784.0;1837.0;1224.0;2077.0;1573.0;1877.0;1584.0;1684.0;1937.0;1224.0;2037.0;1324.0;1101.0;1101.0;1584.0;1584.0;1584.0;1937.0;1144.0;1224.0;1837.0;1224.0;2037.0;1001.0;1001.0;1409.0;1060.0;2142.0;1224.0;2342.0;2549.0;2649.0;808.0;1213.0;2285.0;2385.0;2649.0;808.0;708.0;708.0;808.0;753.0;2384.0;1837.0;2284.0;2184.0;1172.0;1072.0;960.0;1172.0;1530.0;348.0;448.0;2120.0;2384.0;1509.0;1409.0;1309.0;712.0;1773.0;696.0;796.0;796.0;1466.0;1521.0;348.0;712.0;348.0;448.0;612.0;712.0;1061.0;1731.0;448.0;348.0 2 42.0333:[c]([c])[N];55.0541:C([C])([C])=[C];56.0491:[C]([C])[C]=[N];65.0389:C([C])([C])=[C][C];67.0545:C([C])([C])=[C][C];77.0383:[c]1[c][c][c][c][c]1;79.0544:[C]([C]=[C][C])[c][c];80.0487:[C][C]=C([C])[C]=[N];81.0572:[C][C]=C([C])[C]=[N];81.0704:[C]([C]=[C][C])[c][c];82.0646:[C][C]=C([C])[C]=[N];83.0596:C([C])([C])=[C][C][O];91.0543:[c]1[c]c([C])[c][c][c]1;92.0578:[c]1[c]c([C])[c][c][c]1;93.0566:[C]([C]=C([C])[C]=[N])[c];94.0648:[C]([C]=C([C])[C]=[N])[c];95.0498:[C]([C]=C([C])[C][O])[c];95.0733:[C]([C]=C([C])[C]=[N])[c];103.0536:[C]([C])c1[c][c][c][c][c]1;104.0497:[c]1[c]c([C])[c]c([c]1)[N];105.0449:C([C])([C])=C([c][c])[C][O];105.0701:[C]([C])c1[c][c][c][c][c]1;106.0645:[c]1[c]c([C])[c]c([c]1)[N];107.0664:[C]([C]=C([C])[C]=[N])[c][c];108.0804:[C]([C]=C([C])[C]=[N])[c][c];109.0764:[C]([C]=C([C])[C][O])[c][c];110.0605:[C]([C]=C([C])C(=[N])[O])[c];115.0549:[c]([c])c([c][c])[C]=C([C])[C];117.058:[C]([C])c1[c][c][c]c([c]1)[N];117.0697:[c]([c])c([c][c])[C]=C([C])[C];118.0651:[C]([C]=C([C])[C]=[N])c([c])[c];120.08:[C]([C]=C([C])[C]=[N])c([c])[c];123.0918:[C]([C]=C([C])[C][O])c([c])[c];124.0756:[C]([C]=C([C])C(=[N])[O])[c][c];124.0995:[C]([C]=C([C])[C][O])c([c])[c];125.0793:[C]([C]=C([C])C(=[N])[O])[c][c];128.052:[c]1[c][c][c][c]c1[C]=C([C])[C];128.0603:[c]1[c][c][c][c]c1[C]=C([C])[C];130.0642:C([C])([C])=C1c([c])c([c])N=[C]1;131.0687:[C]([C]=C([C])[C]=[N])c([c][c])[c];132.0798:[C]([C]=C([C])[C]=[N])c([c][c])[c];133.0755:[C]([C]=C([C])[C][O])c([c][c])[c];134.0601:[c]1[c]c([C])[c]c([c]1)N=[C][O];135.0596:C([C])([C])=C1c([c])[c]N=C1[O];135.0918:[C]([C]=C([C])[C][O])c([c][c])[c];136.0763:[C]([C]=C([C])C(=[N])[O])c([c])[c];137.1052:[C]([C]=C([C])[C][O])c([c][c])[c];143.0818:[c]1[c]c([C])[c][c]c1[C]=C([C])[C];144.0827:[c]1[c]c([C])[c][c]c1[C]=C([C])[C];145.0797:[c]1[c][c][c]c(c1[C]=C([C])[C])[N];146.0597:[c]1[c]c([C])[c]c2c1[C]C(=N2)[O];147.0912:[c]([c])c([c][c])C(=C([C])[C])[C][O];148.0728:C([C])([C])=C1c([c])c([c])N=C1[O];149.1068:[c]([c])c([c][c])C(=C([C])[C])[C][O];151.0861:[C]([C]=C([C])C(=[N])[O])[c][c][c][N];152.0943:[C]([C]=C([C])C(=[N])[O])[c][c][c][N];153.0688:[c]1[c][c][c]c2c1C(=C([C])[C])[C]=N2;158.0936:[C]([C]=C([C])[C]=[N])c1[c][c][c][c][c]1;163.0865:[C]([C]=C([C])C(=[N])[O])[c][c]c([c])[N];164.0922:[C]([C]=C([C])C(=[N])[O])[c][c]c([c])[N];165.1022:[C]([C]=C([C])C(=[N])[O])c([c])[c][c][N];167.0748:[c]1[c]c([C])[c]c2c1C(=C([C])[C])[C]=N2;168.0815:[c]1[c]c([C])[c]c2c1C(=C([C])[C])[C]=N2;169.1002:[c]1[c]c([C])[c]c2c1C(=C([C])[C])[C]=N2;170.0962:[c]1[c]c([C])[c]c2c1C(=C([C])[C])[C]=N2;175.0867:[C]([C]=C([C])C(=[N])[O])c1[c][c][c][c][c]1;176.0701:[C]([C]=C([C])C(=[N])[O])[c][c][c]N=[C][O];176.0932:[C]([C]=C([C])C(=[N])[O])c([c][c])[c][c][N];177.074:[C]([C]=C([C])C(=[N])[O])[c][c][c]N=[C][O];178.0753:[C]([C]=C([C])C(=[N])[O])[c][c][c]N=[C][O];179.0711:[C]([C])c1[c][c]c2c([c]1)N=[C]C2=C([C])[C];180.0896:[C]([C])c1[c][c]c2c([c]1)N=[C]C2=C([C])[C];184.0703:[C]([C])c1[c][c]c2c([c]1)N=C(C2=[C][C])[O];184.1116:[C]([C])c1[c][c]c2c([c]1)N=[C]C2=C([C])[C];185.0966:[C]([C])c1[c][c]c([c][c]1)C(=C([C])[C])[C][O];187.0869:[c]1[c]c([C])[c]c2c1C(=C([C])[C])C(=N2)[O];188.0943:[c]1[c]c([C])[c]c2c1C(=C([C])[C])C(=N2)[O];193.0968:[C]([C]=C([C])C(=[N])[O])[c][c]c([c])N=[C][O];194.0995:[C]([C]=C([C])C(=[N])[O])c([c])[c][c]N=[C][O];195.1033:[C]([C]=[C][C])c1[c][c]c(c([c]1)[N])[C]=C([C])[C];196.1104:[C]([C]=[C][C])c1[c][c]c(c([c]1)[N])[C]=C([C])[C];198.128:[C]([C]=[C][C])c1[c][c]c(c([c]1)[N])[C]=C([C])[C];201.1022:[C]([C])c1[c][c]c2c([c]1)N=C(C2=C([C])[C])[O];202.1056:[C]([C]=C([C])C(=[N])[O])c1[c][c]c(c([c]1)[N])[C];212.1068:[C]([C]=[C][C])c1[c][c]c2c([c]1)N=C(C2=[C][C])[O];213.1034:[C]([C]=[C][C])c1[c][c]c2c([c]1)N=C(C2=[C][C])[O];215.0803:[C]([C]=C([C])C(=[N])[O])c1[c][c][c]c([c]1)N=[C][O];215.1546:[C]([C]=[C][C])c1[c][c]c([c][c]1)C(=C([C])[C])[C][O];225.136:[C]([C]=C([C])[C]=[N])c1[c][c]c(c([c]1)[N])[C]=C([C])[C];226.1225:[C]([C]=[C][C])c1[c][c]c2c([c]1)N=C(C2=C([C])[C])[O];227.0897:[C]([C]=C([C])C(=[N])[O])c1[c][c]c2c([c]1)N=C([C]2)[O];227.1236:[C]([C]=[C][C])c1[c][c]c2c([c]1)N=C(C2=C([C])[C])[O];228.125:[C]([C]=[C][C])c1[c][c]c2c([c]1)N=C(C2=C([C])[C])[O];229.0971:[C]([C]=C([C])C(=[N])[O])c1[c][c]c2c([c]1)N=C([C]2)[O];230.0991:[C]([C]=C([C])C(=[N])[O])c1[c][c]c2c([c]1)N=C([C]2)[O];243.1491:[C]([C]=C([C])C(=[N])[O])c1[c][c]c(c([c]1)[N])[C]=C([C])[C];244.1527:[C]([C]=C([C])[C][O])c1[c][c]c([c][c]1)C(=C([C])[C])[C][O];254.1168:[C]([C]=C([C])C(=[N])[O])c1[c][c]c2c([c]1)N=C(C2=[C][C])[O];255.1221:[C]([C]=C([C])C(=[N])[O])c1[c][c]c2c([c]1)N=C(C2=[C][C])[O] 270.136827816 CNP0293204 C16H18N2O2 42.0333:[C2HN+2H]+H+;55.0541:[C4H6]+H+;56.0491:[C3H3N+2H]+H+;65.0389:[C5H4]+H+;67.0545:[C5H4+2H]+H+;77.0383:[C6H3+H]+H+;79.0544:[C6H7]+;80.0487:[C5H6N]+;81.0572:[C5H6N]+H+;81.0704:[C6H7+H]+H+;82.0646:[C5H6N+H]+H+;83.0596:[C5H7O]+;91.0543:[C7H5+H]+H+;92.0578:[C7H5+2H]+H+;93.0566:[C6H6N]+H+;94.0648:[C6H6N+H]+H+;95.0498:[C6H7O]+;95.0733:[C6H6N+2H]+H+;103.0536:[C8H6]+H+;104.0497:[C7H5N]+H+;105.0449:[C7H7O-2H]+;105.0701:[C8H6+2H]+H+;106.0645:[C7H5N+2H]+H+;107.0664:[C7H7N+H]+H+;108.0804:[C7H7N+2H]+H+;109.0764:[C7H8O]+H+;110.0605:[C6H8NO]+;115.0549:[C9H9-2H]+;117.058:[C8H6N]+H+;117.0697:[C9H9]+;118.0651:[C8H8N]+;120.08:[C8H8N+H]+H+;123.0918:[C8H9O+H]+H+;124.0756:[C7H9NO]+H+;124.0995:[C8H9O+2H]+H+;125.0793:[C7H9NO+H]+H+;128.052:[C10H9-H]+;128.0603:[C10H9-H]+;130.0642:[C9H7N]+H+;131.0687:[C9H9N]+;132.0798:[C9H9N]+H+;133.0755:[C9H10O-H]+;134.0601:[C8H6NO+H]+H+;135.0596:[C8H8NO]+H+;135.0918:[C9H10O]+H+;136.0763:[C8H10NO]+;137.1052:[C9H10O+2H]+H+;143.0818:[C11H11]+;144.0827:[C11H11]+H+;145.0797:[C10H9N+H]+H+;146.0597:[C9H6NO+H]+H+;147.0912:[C10H10O]+H+;148.0728:[C9H9NO]+H+;149.1068:[C10H10O+2H]+H+;151.0861:[C8H9N2O+H]+H+;152.0943:[C8H9N2O+2H]+H+;153.0688:[C11H8N-H]+;158.0936:[C11H9N+2H]+H+;163.0865:[C9H9N2O+H]+H+;164.0922:[C9H9N2O+2H]+H+;165.1022:[C9H10N2O+2H]+H+;167.0748:[C12H10N-H]+;168.0815:[C12H10N]+;169.1002:[C12H10N]+H+;170.0962:[C12H10N+H]+H+;175.0867:[C11H11NO+H]+H+;176.0701:[C9H10N2O2-2H]+;176.0932:[C10H11N2O]+H+;177.074:[C9H10N2O2-H]+;178.0753:[C9H10N2O2]+;179.0711:[C13H11N-2H]+;180.0896:[C13H11N-H]+;184.0703:[C12H10NO]+;184.1116:[C13H11N+2H]+H+;185.0966:[C13H13O]+;187.0869:[C12H12NO]+H+;188.0943:[C12H12NO+H]+H+;193.0968:[C10H10N2O2+2H]+H+;194.0995:[C10H11N2O2+2H]+H+;195.1033:[C14H15N-2H]+;196.1104:[C14H15N-H]+;198.128:[C14H15N]+H+;201.1022:[C13H13NO+H]+H+;202.1056:[C12H11N2O+2H]+H+;212.1068:[C14H13NO]+H+;213.1034:[C14H13NO+H]+H+;215.0803:[C12H12N2O2-H]+;215.1546:[C15H16O+2H]+H+;225.136:[C15H14N2+2H]+H+;226.1225:[C15H16NO]+;227.0897:[C13H12N2O2-H]+;227.1236:[C15H16NO]+H+;228.125:[C15H16NO+H]+H+;229.0971:[C13H12N2O2]+H+;230.0991:[C13H12N2O2+H]+H+;243.1491:[C15H17N2O+H]+H+;244.1527:[C16H17O2+2H]+H+;254.1168:[C15H15N2O2-H]+;255.1221:[C15H15N2O2]+ UHFFFAOYSA FKJXQOXGZPRGQS 1017.8940226211722 42.0333_9.1;55.0541_11.4;56.0491_14.9;65.0389_13.8;67.0545_10.0;77.0383_10.4;79.0544_9.3;80.0487_15.3;81.0572_16.2;81.0704_8.9;82.0646_50.9;83.0596_17.4;91.0543_435.9;92.0578_21.8;93.0566_12.7;94.0648_30.9;95.0498_16.5;95.0733_8.5;103.0536_49.0;104.0497_16.9;105.0449_8.5;105.0701_32.7;106.0645_59.9;107.0664_12.9;108.0804_116.2;109.0764_59.9;110.0605_34.5;115.0549_18.2;117.058_13.1;117.0697_16.0;118.0651_56.3;120.08_8.4;123.0918_27.2;124.0756_290.6;124.0995_61.8;125.0793_30.9;128.052_10.9;128.0603_9.8;130.0642_21.8;131.0687_8.7;132.0798_23.6;133.0755_18.0;134.0601_236.1;135.0596_27.2;135.0918_15.1;136.0763_43.6;137.1052_7.8;143.0818_9.4;144.0827_9.6;145.0797_7.6;146.0597_21.8;147.0912_18.0;148.0728_9.6;149.1068_10.4;151.0861_32.7;152.0943_326.9;153.0688_9.1;158.0936_10.7;163.0865_56.3;164.0922_7.4;165.1022_99.9;167.0748_12.2;168.0815_14.9;169.1002_9.6;170.0962_13.4;175.0867_20.0;176.0701_94.5;176.0932_10.5;177.074_8.4;178.0753_11.4;179.0711_12.2;180.0896_58.1;184.0703_9.6;184.1116_38.1;185.0966_7.4;187.0869_47.2;188.0943_16.3;193.0968_999.0;194.0995_65.4;195.1033_16.2;196.1104_7.3;198.128_21.8;201.1022_635.7;202.1056_69.0;212.1068_74.5;213.1034_14.2;215.0803_7.8;215.1546_65.4;225.136_10.5;226.1225_32.7;227.0897_9.1;227.1236_7.3;228.125_70.8;229.0971_563.1;230.0991_85.4;243.1491_653.9;244.1527_94.5;254.1168_87.2;255.1221_13.1 99 126 827 827_CNP0293204 0.002477366726111659 0.7880956005375928 InChI=1S/C16H18N2O2/c1-18(14-9-6-10-15(12-14)20-2)17-16(19)11-13-7-4-3-5-8-13/h3-10,12H,11H2,1-2H3,(H,17,19) 1387.0;1772.0;1487.0;1587.0;1224.0;1324.0;348.0;1684.0;448.0;1387.0;1387.0;1772.0;1487.0;1224.0;348.0;348.0;1387.0;1387.0;865.0;1487.0;1587.0;2037.0;1073.0;523.0;2037.0;723.0;1837.0;405.0;1387.0;1529.0;623.0;723.0;668.0;1487.0;1587.0;1729.0;163.0;163.0;163.0;1018.0;1772.0;665.0;765.0;610.0;613.0;713.0;1572.0;1729.0;1584.0;305.0;305.0;405.0;853.0;1572.0;1672.0;1584.0;708.0;853.0;708.0;753.0;448.0;348.0;348.0;1729.0;1584.0;1684.0;1784.0;1324.0;1224.0;348.0;348.0;448.0;1584.0;1684.0;1224.0;1224.0;1324.0;1529.0;1324.0;1629.0;865.0;1729.0;1224.0;1224.0;1529.0;1324.0;405.0;305.0 2 42.0333:[N]([C])[c];55.0541:[c]([c])[c][C];56.0491:[c]([c])[N][C];57.0568:[c]([c])[N][C];65.0389:[c]([c][c][c])[c];67.0545:[c]([c][c][c])[c];77.0383:[c]1[c][c][c][c][c]1;79.0203:[c][c][c]c([c])[O];79.0544:[c]1[c][c][c][c][c]1;80.0487:[c]([c])c([c])[N][C];81.0572:[c]([c])c([c])[N][C];81.0704:[c]([c])c([c][c])[C];82.0646:[c]([c])c([c])[N][C];83.0596:[c]([c])c([c])O[C];91.0543:[c]1[c][c][c]c([c]1)[C];92.0578:[c]1[c][c][c]c([c]1)[C];93.0566:[c]([c][c])c([c])[N][C];94.0648:[c]([c][c])c([c])[N][C];95.0498:[c]1[c][c]c([c][c]1)[O];95.0733:[c]([c][c])c([c])[N][C];96.0807:[c]([c][c])c([c])[N][C];97.0844:[c]([c])c([c])N([C])[N];103.0536:[c]1[c][c][c]c([c]1)[C][C];104.0497:[c]1[c][c][c][c]c1[N][C];105.0449:[c]([c])c([c][c])[C][C][O];106.0645:[c]1[c][c][c][c]c1[N][C];107.0664:[c]([c][c])c([c])N([C])[N];109.0764:[c]1[c][c]c([c][c]1)O[C];110.0605:c([c])([c][c]O[C])[N][C];111.0549:[c]([c])[C]C(=N[N][C])[O];117.058:[c]1[c][c][c]c([c]1)[C][C]=[N];118.0651:[c]1[c][c][c]c([c]1)[C][C]=[N];124.0756:[c]1[c][c]c([c]c1[N])O[C];125.0793:c([c])([c]c([c])O[C])[N][C];126.0917:c([c])([c]c([c])O[C])[N][C];127.0945:[c]([c])[c][C]C(=N[N][C])[O];134.0601:[c]1[c][c][c]c([c]1)[C]C(=[N])[O];135.0596:[c]1[c][c][c]c([c]1)[C]C(=[N])[O];136.0763:[c]1[c][c]c([c]c1[N][C])O[C];137.0707:[c]1[c][c]c([c]c1[N][N])O[C];143.0818:[c]([c][c]O[C])N([C])N=[C][O];145.0797:[c]1[c][c][c]c([c]1)[C][C]=N[N][C];147.0912:[c]1[c][c][c]c([c]1)[C][C]=N[N][C];148.0728:[c]1[c][c][c]c([c]1)[C]C(=N[N])[O];151.0861:[c]1[c][c]c([c]c1N([C])[N])O[C];152.0943:[c]1[c][c]c([c]c1N([C])[N])O[C];153.0688:c([c])([c][c]O[C])N([C])N=[C][O];153.1019:[c]([c])c([c][c])[C]C(=N[N][C])[O];158.0936:[c]1[c][c][c]c([c]1)[C][C]=NN([C])[c];163.0865:[c]1[c][c][c]c([c]1)[C]C(=N[N][C])[O];164.0922:[c]1[c][c][c]c([c]1)[C]C(=N[N][C])[O];165.1022:[c]1[c][c][c]c([c]1)[C]C(=N[N][C])[O];167.0748:[c]1[c][c]c([c]c1[N]N=[C][O])O[C];168.0815:c([c])([c][c]O[C])N([C])N=C([C])[O];169.1002:c([c])([c][c]O[C])N([C])N=C([C])[O];170.0962:[c]1[c][c][c]c([c]1)[C][C]=NN([C])[c][c];175.0867:[c]1[c][c]c([c]c1N([C])N=[C][C])O[C];176.0701:[c]1[c][c]c([c]c1[N]N=C([C])[O])O[C];176.0932:[c]1[c][c]c([c]c1N([C])N=[C][C])O[C];177.074:[c]1[c][c]c([c]c1[N]N=C([C])[O])O[C];178.0753:[c]1[c][c]c([c]c1N([C])N=[C][O])O[C];179.0711:[c]1[c][c]c([c]c1N([C])N=[C][O])O[C];180.0896:[c]1[c][c]c([c]c1N([C])N=[C][O])O[C];184.0703:[c]1[c][c][c]c([c]1)[C]C(=N[N]c([c])[c])[O];184.1116:[c]1[c][c][c]c([c]1)[C][C]=NN([C])c([c])[c];185.0966:[c]1[c][c][c]c([c]1)[C][C]=NN([C])c([c])[c];186.1268:[c]1[c][c][c]c([c]1)[C][C]=NN([C])c([c])[c];187.0869:[c]1[c][c][c]c([c]1)[C]C(=NN([C])[c][c])[O];188.0943:[c]1[c][c][c]c([c]1)[C]C(=NN([C])[c][c])[O];193.0968:[c]1[c][c]c([c]c1N([C])N=C([C])[O])O[C];194.0995:[c]1[c][c]c([c]c1N([C])N=C([C])[O])O[C];195.1033:[c]1[c][c]c([c]c1N([C])N=C([C])[O])O[C];196.1104:[c]1[c][c][c]c([c]1)[C][C]=NN([C])c([c][c])[c];198.128:[c]1[c][c][c]c([c]1)[C][C]=NN([C])c([c][c])[c];201.1022:[c]1[c][c][c]c([c]1)[C]C(=NN([C])c([c])[c])[O];202.1056:[c]1[c][c][c]c([c]1)[C]C(=NN([C])c([c])[c])[O];203.1083:[c]1[c][c][c]c([c]1)[C]C(=NN([C])c([c])[c])[O];212.1068:[c]1[c][c][c]c([c]1)[C]C(=N[N]c([c][c][c])[c])[O];213.1034:[c]1[c][c][c]c([c]1)[C]C(=NN([C])c([c][c])[c])[O];215.0803:[c]([c])[c][C]C(=N[N]c1[c][c][c]c([c]1)O[C])[O];226.1225:[c]1[c][c][c]c([c]1)[C]C(=N[N]c2[c][c][c][c][c]2)[O];227.0897:[c]([c])c([c])[C]C(=N[N]c1[c][c][c]c([c]1)O[C])[O];227.1236:[c]1[c][c][c]c([c]1)[C]C(=NN([C])c([c][c][c])[c])[O];228.125:[c]1[c][c][c]c([c]1)[C]C(=NN([C])c([c][c][c])[c])[O];229.0971:[c]([c])c([c])[C]C(=N[N]c1[c][c][c]c([c]1)O[C])[O];230.0991:[c]([c])[c][C]C(=NN([C])c1[c][c][c]c([c]1)O[C])[O];254.1168:[c]1[c][c][c]c([c]1)[C]C(=N[N]c2[c][c][c]c([c]2)O[C])[O];255.1221:[c]1[c][c][c]c([c]1)[C]C(=N[N]c2[c][c][c]c([c]2)O[C])[O] 270.136827816 CNP0061922 C16H18N2O2 42.0333:[C2H3N]+H+;55.0541:[C4H4+2H]+H+;56.0491:[C3H4N+H]+H+;57.0568:[C3H4N+2H]+H+;65.0389:[C5H5]+;67.0545:[C5H5+H]+H+;77.0383:[C6H5]+;79.0203:[C5H4O-H]+;79.0544:[C6H5+H]+H+;80.0487:[C5H6N]+;81.0572:[C5H6N]+H+;81.0704:[C6H6+2H]+H+;82.0646:[C5H6N+H]+H+;83.0596:[C5H6O]+H+;91.0543:[C7H7]+;92.0578:[C7H7]+H+;93.0566:[C6H7N]+;94.0648:[C6H7N]+H+;95.0498:[C6H4O+2H]+H+;95.0733:[C6H7N+H]+H+;96.0807:[C6H7N+2H]+H+;97.0844:[C5H6N2+2H]+H+;103.0536:[C8H5+H]+H+;104.0497:[C7H5N]+H+;105.0449:[C7H7O-2H]+;106.0645:[C7H5N+2H]+H+;107.0664:[C6H7N2]+;109.0764:[C7H7O+H]+H+;110.0605:[C6H8NO]+;111.0549:[C5H7N2O]+;117.058:[C8H5N+H]+H+;118.0651:[C8H5N+2H]+H+;124.0756:[C7H7NO+2H]+H+;125.0793:[C7H9NO+H]+H+;126.0917:[C7H9NO+2H]+H+;127.0945:[C6H8N2O+2H]+H+;134.0601:[C8H8NO]+;135.0596:[C8H8NO]+H+;136.0763:[C8H10NO]+;137.0707:[C7H7N2O+H]+H+;143.0818:[C6H8N2O2+2H]+H+;145.0797:[C9H9N2]+;147.0912:[C9H9N2+H]+H+;148.0728:[C8H8N2O]+;151.0861:[C8H10N2O]+H+;152.0943:[C8H10N2O+H]+H+;153.0688:[C7H9N2O2]+;153.1019:[C8H10N2O+2H]+H+;158.0936:[C10H9N2]+H+;163.0865:[C9H11N2O]+;164.0922:[C9H11N2O]+H+;165.1022:[C9H11N2O+H]+H+;167.0748:[C8H8N2O2+2H]+H+;168.0815:[C8H11N2O2]+H+;169.1002:[C8H11N2O2+H]+H+;170.0962:[C11H10N2]+;175.0867:[C10H11N2O]+;176.0701:[C9H10N2O2-2H]+;176.0932:[C10H11N2O]+H+;177.074:[C9H10N2O2-H]+;178.0753:[C9H11N2O2-H]+;179.0711:[C9H11N2O2]+;180.0896:[C9H11N2O2]+H+;184.0703:[C11H10N2O-2H]+;184.1116:[C12H11N2]+H+;185.0966:[C12H11N2+H]+H+;186.1268:[C12H11N2+2H]+H+;187.0869:[C11H12N2O-H]+;188.0943:[C11H12N2O]+;193.0968:[C10H13N2O2]+;194.0995:[C10H13N2O2]+H+;195.1033:[C10H13N2O2+H]+H+;196.1104:[C13H12N2]+;198.128:[C13H12N2+H]+H+;201.1022:[C12H13N2O]+;202.1056:[C12H13N2O]+H+;203.1083:[C12H13N2O+H]+H+;212.1068:[C13H12N2O]+;213.1034:[C13H14N2O-H]+;215.0803:[C12H12N2O2-H]+;226.1225:[C14H11N2O+2H]+H+;227.0897:[C13H13N2O2-2H]+;227.1236:[C14H15N2O]+;228.125:[C14H15N2O]+H+;229.0971:[C13H13N2O2]+;230.0991:[C13H15N2O2-H]+;254.1168:[C15H15N2O2-H]+;255.1221:[C15H15N2O2]+ UHFFFAOYSA YUUJSGRMPNOCBZ 1007.575557561432 42.0333_9.1;55.0541_11.4;56.0491_14.9;57.0568_11.4;65.0389_13.8;67.0545_10.0;77.0383_10.4;79.0203_8.7;79.0544_9.3;80.0487_15.3;81.0572_16.2;81.0704_8.9;82.0646_50.9;83.0596_17.4;91.0543_435.9;92.0578_21.8;93.0566_12.7;94.0648_30.9;95.0498_16.5;95.0733_8.5;96.0807_399.6;97.0844_25.4;103.0536_49.0;104.0497_16.9;105.0449_8.5;106.0645_59.9;107.0664_12.9;109.0764_59.9;110.0605_34.5;111.0549_23.6;117.058_13.1;118.0651_56.3;124.0756_290.6;125.0793_30.9;126.0917_103.5;127.0945_13.6;134.0601_236.1;135.0596_27.2;136.0763_43.6;137.0707_52.7;143.0818_9.4;145.0797_7.6;147.0912_18.0;148.0728_9.6;151.0861_32.7;152.0943_326.9;153.0688_9.1;153.1019_161.7;158.0936_10.7;163.0865_56.3;164.0922_7.4;165.1022_99.9;167.0748_12.2;168.0815_14.9;169.1002_9.6;170.0962_13.4;175.0867_20.0;176.0701_94.5;176.0932_10.5;177.074_8.4;178.0753_11.4;179.0711_12.2;180.0896_58.1;184.0703_9.6;184.1116_38.1;185.0966_7.4;186.1268_21.8;187.0869_47.2;188.0943_16.3;193.0968_999.0;194.0995_65.4;195.1033_16.2;196.1104_7.3;198.128_21.8;201.1022_635.7;202.1056_69.0;203.1083_8.0;212.1068_74.5;213.1034_14.2;215.0803_7.8;226.1225_32.7;227.0897_9.1;227.1236_7.3;228.125_70.8;229.0971_563.1;230.0991_85.4;254.1168_87.2;255.1221_13.1 88 126 827 827_CNP0061922 0.0024645991605158307 0.7862213416272199 InChI=1S/C16H18N2O2/c1-18(14-8-10-15(20-2)11-9-14)17-16(19)12-13-6-4-3-5-7-13/h3-11H,12H2,1-2H3,(H,17,19) 1387.0;1772.0;1487.0;1587.0;1224.0;1324.0;348.0;1684.0;448.0;1387.0;1387.0;1772.0;1487.0;1224.0;348.0;348.0;1387.0;1387.0;865.0;1487.0;1587.0;2037.0;1073.0;523.0;2037.0;723.0;1837.0;405.0;1387.0;1529.0;623.0;723.0;668.0;1487.0;1587.0;1729.0;163.0;163.0;163.0;1018.0;665.0;765.0;610.0;613.0;713.0;1572.0;1729.0;1584.0;305.0;305.0;405.0;853.0;1572.0;1672.0;1584.0;708.0;853.0;708.0;753.0;448.0;348.0;348.0;1729.0;1584.0;1684.0;1784.0;1324.0;1224.0;348.0;348.0;448.0;1584.0;1684.0;1224.0;1224.0;1324.0;1529.0;1324.0;1629.0;865.0;1729.0;1224.0;1224.0;1529.0;1324.0;405.0;305.0 2 42.0333:[N]([C])[c];55.0541:[c]([c])[c][C];56.0491:[c]([c])[N][C];57.0568:[c]([c])[N][C];65.0389:[c]([c][c][c])[c];67.0545:[c]([c][c][c])[c];77.0383:[c]1[c][c][c][c][c]1;79.0203:[c]([c])c([c][c])[O];79.0544:[c]1[c][c][c][c][c]1;80.0487:[c][c]c([c])[N][C];81.0572:[c][c]c([c])[N][C];81.0704:[c]([c])c([c][c])[C];82.0646:[c][c]c([c])[N][C];83.0596:[c]([c])c([c])O[C];91.0543:[c]1[c][c][c]c([c]1)[C];92.0578:[c]1[c][c][c]c([c]1)[C];93.0566:[c][c]c([c][c])[N][C];94.0648:[c][c]c([c][c])[N][C];95.0498:[c]1[c][c][c][c]c1[O];95.0733:[c][c]c([c][c])[N][C];96.0807:[c][c]c([c][c])[N][C];97.0844:[c][c]c([c])N([C])[N];103.0536:[c]1[c][c][c]c([c]1)[C][C];104.0497:[c]1[c]c([c][c][c]1)[N][C];105.0449:[c]([c])c([c][c])[C][C][O];106.0645:[c]1[c]c([c][c][c]1)[N][C];107.0664:[c][c]c([c][c])N([C])[N];109.0764:[c]1[c][c][c][c]c1O[C];110.0605:[c]([c][c][N][C])[c]O[C];111.0549:[c]([c])[C]C(=N[N][C])[O];117.058:[c]1[c][c][c]c([c]1)[C][C]=[N];118.0651:[c]1[c][c][c]c([c]1)[C][C]=[N];124.0756:[c]1[c]c([c][c]c1O[C])[N];125.0793:[c]([c][c][N][C])c([c])O[C];126.0917:[c]([c][c][N][C])c([c])O[C];127.0945:[c]([c])[c][C]C(=N[N][C])[O];134.0601:[c]1[c][c][c]c([c]1)[C]C(=[N])[O];135.0596:[c]1[c][c][c]c([c]1)[C]C(=[N])[O];136.0763:[c]1[c]c([c][c]c1O[C])[N][C];137.0707:[c]1[c]c([c][c]c1O[C])[N][N];145.0797:[c]1[c][c][c]c([c]1)[C][C]=N[N][C];147.0912:[c]1[c][c][c]c([c]1)[C][C]=N[N][C];148.0728:[c]1[c][c][c]c([c]1)[C]C(=N[N])[O];151.0861:[c]1[c]c([c][c]c1O[C])N([C])[N];152.0943:[c]1[c]c([c][c]c1O[C])N([C])[N];153.0688:[c]([c][c]N([C])N=[C][O])[c]O[C];153.1019:[c]([c])c([c][c])[C]C(=N[N][C])[O];158.0936:[c]1[c][c][c]c([c]1)[C][C]=NN([C])[c];163.0865:[c]1[c][c][c]c([c]1)[C]C(=N[N][C])[O];164.0922:[c]1[c][c][c]c([c]1)[C]C(=N[N][C])[O];165.1022:[c]1[c][c][c]c([c]1)[C]C(=N[N][C])[O];167.0748:[c]1[c]c([c][c]c1O[C])[N]N=[C][O];168.0815:[c]([c][c]N([C])N=C([C])[O])[c]O[C];169.1002:[c]([c][c]N([C])N=C([C])[O])[c]O[C];170.0962:[c]1[c][c][c]c([c]1)[C][C]=NN([C])[c][c];175.0867:[c]1[c]c([c][c]c1O[C])N([C])N=[C][C];176.0701:[c]1[c]c([c][c]c1O[C])[N]N=C([C])[O];176.0932:[c]1[c]c([c][c]c1O[C])N([C])N=[C][C];177.074:[c]1[c]c([c][c]c1O[C])[N]N=C([C])[O];178.0753:[c]1[c]c([c][c]c1O[C])N([C])N=[C][O];179.0711:[c]1[c]c([c][c]c1O[C])N([C])N=[C][O];180.0896:[c]1[c]c([c][c]c1O[C])N([C])N=[C][O];184.0703:[c]1[c][c][c]c([c]1)[C]C(=N[N]c([c])[c])[O];184.1116:[c]1[c][c][c]c([c]1)[C][C]=NN([C])c([c])[c];185.0966:[c]1[c][c][c]c([c]1)[C][C]=NN([C])c([c])[c];186.1268:[c]1[c][c][c]c([c]1)[C][C]=NN([C])c([c])[c];187.0869:[c]1[c][c][c]c([c]1)[C]C(=NN([C])[c][c])[O];188.0943:[c]1[c][c][c]c([c]1)[C]C(=NN([C])[c][c])[O];193.0968:[c]1[c]c([c][c]c1O[C])N([C])N=C([C])[O];194.0995:[c]1[c]c([c][c]c1O[C])N([C])N=C([C])[O];195.1033:[c]1[c]c([c][c]c1O[C])N([C])N=C([C])[O];196.1104:[c]1[c][c][c]c([c]1)[C][C]=NN([C])c([c])[c][c];198.128:[c]1[c][c][c]c([c]1)[C][C]=NN([C])c([c])[c][c];201.1022:[c]1[c][c][c]c([c]1)[C]C(=NN([C])c([c])[c])[O];202.1056:[c]1[c][c][c]c([c]1)[C]C(=NN([C])c([c])[c])[O];203.1083:[c]1[c][c][c]c([c]1)[C]C(=NN([C])c([c])[c])[O];212.1068:[c]1[c][c][c]c([c]1)[C]C(=N[N]c([c][c])[c][c])[O];213.1034:[c]1[c][c][c]c([c]1)[C]C(=NN([C])c([c])[c][c])[O];215.0803:[c]([c])[c][C]C(=N[N]c1[c][c]c([c][c]1)O[C])[O];226.1225:[c]1[c][c][c]c([c]1)[C]C(=N[N]c2[c][c][c][c][c]2)[O];227.0897:[c]([c])c([c])[C]C(=N[N]c1[c][c]c([c][c]1)O[C])[O];227.1236:[c]1[c][c][c]c([c]1)[C]C(=NN([C])c([c][c])[c][c])[O];228.125:[c]1[c][c][c]c([c]1)[C]C(=NN([C])c([c][c])[c][c])[O];229.0971:[c]([c])c([c])[C]C(=N[N]c1[c][c]c([c][c]1)O[C])[O];230.0991:[c]([c])[c][C]C(=NN([C])c1[c][c]c([c][c]1)O[C])[O];254.1168:[c]1[c][c][c]c([c]1)[C]C(=N[N]c2[c][c]c([c][c]2)O[C])[O];255.1221:[c]1[c][c][c]c([c]1)[C]C(=N[N]c2[c][c]c([c][c]2)O[C])[O] 270.136827816 CNP0051169 C16H18N2O2 42.0333:[C2H3N]+H+;55.0541:[C4H4+2H]+H+;56.0491:[C3H4N+H]+H+;57.0568:[C3H4N+2H]+H+;65.0389:[C5H5]+;67.0545:[C5H5+H]+H+;77.0383:[C6H5]+;79.0203:[C5H4O-H]+;79.0544:[C6H5+H]+H+;80.0487:[C5H6N]+;81.0572:[C5H6N]+H+;81.0704:[C6H6+2H]+H+;82.0646:[C5H6N+H]+H+;83.0596:[C5H6O]+H+;91.0543:[C7H7]+;92.0578:[C7H7]+H+;93.0566:[C6H7N]+;94.0648:[C6H7N]+H+;95.0498:[C6H4O+2H]+H+;95.0733:[C6H7N+H]+H+;96.0807:[C6H7N+2H]+H+;97.0844:[C5H6N2+2H]+H+;103.0536:[C8H5+H]+H+;104.0497:[C7H5N]+H+;105.0449:[C7H7O-2H]+;106.0645:[C7H5N+2H]+H+;107.0664:[C6H7N2]+;109.0764:[C7H7O+H]+H+;110.0605:[C6H8NO]+;111.0549:[C5H7N2O]+;117.058:[C8H5N+H]+H+;118.0651:[C8H5N+2H]+H+;124.0756:[C7H7NO+2H]+H+;125.0793:[C7H9NO+H]+H+;126.0917:[C7H9NO+2H]+H+;127.0945:[C6H8N2O+2H]+H+;134.0601:[C8H8NO]+;135.0596:[C8H8NO]+H+;136.0763:[C8H10NO]+;137.0707:[C7H7N2O+H]+H+;145.0797:[C9H9N2]+;147.0912:[C9H9N2+H]+H+;148.0728:[C8H8N2O]+;151.0861:[C8H10N2O]+H+;152.0943:[C8H10N2O+H]+H+;153.0688:[C7H9N2O2]+;153.1019:[C8H10N2O+2H]+H+;158.0936:[C10H9N2]+H+;163.0865:[C9H11N2O]+;164.0922:[C9H11N2O]+H+;165.1022:[C9H11N2O+H]+H+;167.0748:[C8H8N2O2+2H]+H+;168.0815:[C8H11N2O2]+H+;169.1002:[C8H11N2O2+H]+H+;170.0962:[C11H10N2]+;175.0867:[C10H11N2O]+;176.0701:[C9H10N2O2-2H]+;176.0932:[C10H11N2O]+H+;177.074:[C9H10N2O2-H]+;178.0753:[C9H11N2O2-H]+;179.0711:[C9H11N2O2]+;180.0896:[C9H11N2O2]+H+;184.0703:[C11H10N2O-2H]+;184.1116:[C12H11N2]+H+;185.0966:[C12H11N2+H]+H+;186.1268:[C12H11N2+2H]+H+;187.0869:[C11H12N2O-H]+;188.0943:[C11H12N2O]+;193.0968:[C10H13N2O2]+;194.0995:[C10H13N2O2]+H+;195.1033:[C10H13N2O2+H]+H+;196.1104:[C13H12N2]+;198.128:[C13H12N2+H]+H+;201.1022:[C12H13N2O]+;202.1056:[C12H13N2O]+H+;203.1083:[C12H13N2O+H]+H+;212.1068:[C13H12N2O]+;213.1034:[C13H14N2O-H]+;215.0803:[C12H12N2O2-H]+;226.1225:[C14H11N2O+2H]+H+;227.0897:[C13H13N2O2-2H]+;227.1236:[C14H15N2O]+;228.125:[C14H15N2O]+H+;229.0971:[C13H13N2O2]+;230.0991:[C13H15N2O2-H]+;254.1168:[C15H15N2O2-H]+;255.1221:[C15H15N2O2]+ UHFFFAOYSA HUHRHPSFVCZCMS 1005.1793286453648 42.0333_9.1;55.0541_11.4;56.0491_14.9;57.0568_11.4;65.0389_13.8;67.0545_10.0;77.0383_10.4;79.0203_8.7;79.0544_9.3;80.0487_15.3;81.0572_16.2;81.0704_8.9;82.0646_50.9;83.0596_17.4;91.0543_435.9;92.0578_21.8;93.0566_12.7;94.0648_30.9;95.0498_16.5;95.0733_8.5;96.0807_399.6;97.0844_25.4;103.0536_49.0;104.0497_16.9;105.0449_8.5;106.0645_59.9;107.0664_12.9;109.0764_59.9;110.0605_34.5;111.0549_23.6;117.058_13.1;118.0651_56.3;124.0756_290.6;125.0793_30.9;126.0917_103.5;127.0945_13.6;134.0601_236.1;135.0596_27.2;136.0763_43.6;137.0707_52.7;145.0797_7.6;147.0912_18.0;148.0728_9.6;151.0861_32.7;152.0943_326.9;153.0688_9.1;153.1019_161.7;158.0936_10.7;163.0865_56.3;164.0922_7.4;165.1022_99.9;167.0748_12.2;168.0815_14.9;169.1002_9.6;170.0962_13.4;175.0867_20.0;176.0701_94.5;176.0932_10.5;177.074_8.4;178.0753_11.4;179.0711_12.2;180.0896_58.1;184.0703_9.6;184.1116_38.1;185.0966_7.4;186.1268_21.8;187.0869_47.2;188.0943_16.3;193.0968_999.0;194.0995_65.4;195.1033_16.2;196.1104_7.3;198.128_21.8;201.1022_635.7;202.1056_69.0;203.1083_8.0;212.1068_74.5;213.1034_14.2;215.0803_7.8;226.1225_32.7;227.0897_9.1;227.1236_7.3;228.125_70.8;229.0971_563.1;230.0991_85.4;254.1168_87.2;255.1221_13.1 87 126 827 827_CNP0051169 0.0024636190769615554 0.7785857136525358 InChI=1S/C16H18N2O2/c1-20-15-9-7-14(8-10-15)12-18-16(19)17-11-13-5-3-2-4-6-13/h2-10H,11-12H2,1H3,(H2,17,18,19) 1529.0;1729.0;1629.0;1729.0;1224.0;1324.0;348.0;1684.0;448.0;1529.0;1529.0;1729.0;1629.0;1224.0;305.0;305.0;1529.0;1529.0;908.0;1629.0;1729.0;665.0;765.0;613.0;713.0;448.0;1529.0;1529.0;765.0;865.0;405.0;865.0;1572.0;1729.0;1772.0;765.0;665.0;665.0;765.0;305.0;305.0;305.0;1529.0;708.0;973.0;808.0;405.0;405.0;1073.0;1672.0;1173.0;1772.0;1584.0;348.0;348.0;448.0;865.0;1572.0;1672.0;1584.0;708.0;908.0;708.0;808.0;405.0;305.0;305.0;1784.0;1584.0;1684.0;1784.0;1324.0;1224.0;348.0;348.0;448.0;1584.0;1684.0;1224.0;1224.0;1324.0;1584.0;1324.0;1684.0;1324.0;1784.0;1224.0;1224.0;1584.0;1324.0;460.0;360.0 2 42.0333:[c][C][N];55.0541:[c]([c])[c][C];56.0491:[c]([c])[C][N];57.0568:[c]([c])[C][N];65.0389:[c]([c][c][c])[c];67.0545:[c]([c][c][c])[c];77.0383:[c]1[c][c][c][c][c]1;79.0203:[c]([c])c([c][c])[O];79.0544:[c]1[c][c][c][c][c]1;80.0487:[c][c]c([c])[C][N];81.0572:[c][c]c([c])[C][N];81.0704:[c]([c])c([c][c])[C];82.0646:[c][c]c([c])[C][N];83.0596:[c]([c])c([c])O[C];91.0543:[c]1[c][c][c]c([c]1)[C];92.0578:[c]1[c][c][c]c([c]1)[C];93.0566:[c][c]c([c][c])[C][N];94.0648:[c][c]c([c][c])[C][N];95.0498:[c]1[c][c][c][c]c1[O];95.0733:[c][c]c([c][c])[C][N];96.0807:[c][c]c([c][c])[C][N];104.0497:[c]1[c]c([c][c][c]1)[C][N];105.0449:[c]1[c]c([c][c]c1[O])[C];106.0645:[c]1[c][c][c]c([c]1)[C][N];107.0664:[c]1[c][c][c]c([c]1)[C][N];109.0764:[c]1[c][c][c][c]c1O[C];110.0605:[c]([c][c][C][N])[c]O[C];111.0549:[c]([c])[c][C]N=C([N])[O];117.058:[c]1[c][c][c]c([c]1)[C]N=[C];118.0651:[c]1[c][c][c]c([c]1)[C]N=[C];123.0918:[c]1[c]c([c][c]c1O[C])[C];124.0756:[c]1[c]c([c][c]c1[O])[C][N];125.0793:[c][c][c][C][N]C(=N[C])[O];126.0917:[c]([c][c][C][N])c([c])O[C];127.0945:[c][c][c][C][N]C(=N[C])[O];130.0642:[c]1[c][c][c]c([c]1)[C]N=[C][N];131.0687:[c]1[c][c][c]c([c]1)[C]N=[C][N];132.0798:[c]1[c][c][c]c([c]1)[C]N=[C][N];133.0755:[c]1[c][c][c]c([c]1)[C]N=[C][N];134.0601:[c]1[c][c][c]c([c]1)[C]N=[C][O];135.0596:[c]1[c][c][c]c([c]1)[C]N=[C][O];136.0763:[c]1[c]c([c][c]c1O[C])[C][N];137.0707:[c]([c])c([c][c])[C]N=C([N])[O];145.0797:[c]1[c][c][c]c([c]1)[C]N=[C][N][C];146.0597:[c]1[c]c([c][c]c1O[C])[C][N][C];147.0912:[c]1[c][c][c]c([c]1)[C]N=[C][N][C];148.0728:[c]1[c][c][c]c([c]1)[C]N=C([N])[O];151.0861:[c]1[c][c][c]c([c]1)[C]N=C([N])[O];152.0713:[c]1[c]c([c][c]c1[O])[C][N][C][O];152.0943:[c][c]c([c][c])[C][N]C(=N[C])[O];153.0688:[c]1[c]c([c][c]c1[O])[C][N][C][O];153.1019:[c][c]c([c][c])[C][N]C(=N[C])[O];158.0936:[c]1[c][c][c]c([c]1)[C]N=[C][N][C][c];163.0865:[c]1[c][c][c]c([c]1)[C]N=C([N][C])[O];164.0922:[c]1[c][c][c]c([c]1)[C]N=C([N][C])[O];165.1022:[c]1[c][c][c]c([c]1)[C]N=C([N][C])[O];167.0748:[c]1[c]c([c][c]c1[O])[C][N]C(=[N])[O];168.0815:[c]([c][c][C][N]C(=N[C])[O])[c]O[C];169.1002:[c]([c][c][C][N]C(=N[C])[O])[c]O[C];170.0962:[c]1[c][c][c]c([c]1)[C]N=[C][N][C][c][c];175.0867:[c]1[c]c([c][c]c1O[C])[C][N][C]=N[C];176.0701:[c]1[c]c([c][c]c1[O])[C][N]C(=N[C])[O];176.0932:[c]1[c]c([c][c]c1O[C])[C][N][C]=N[C];177.074:[c]1[c]c([c][c]c1[O])[C][N]C(=N[C])[O];178.0753:[c]1[c]c([c][c]c1O[C])[C][N]C(=[N])[O];179.0711:[c]1[c]c([c][c]c1O[C])[C][N]C(=[N])[O];180.0896:[c]1[c]c([c][c]c1O[C])[C][N]C(=[N])[O];184.0703:[c]1[c]c([c][c][c]1)[C][N]C(=N[C][c][c])[O];184.1116:[c]1[c][c][c]c([c]1)[C]N=[C][N][C]c([c])[c];185.0966:[c]1[c][c][c]c([c]1)[C]N=[C][N][C]c([c])[c];186.1268:[c]1[c][c][c]c([c]1)[C]N=[C][N][C]c([c])[c];187.0869:[c]1[c][c][c]c([c]1)[C]N=C([N][C][c][c])[O];188.0943:[c]1[c][c][c]c([c]1)[C]N=C([N][C][c][c])[O];193.0968:[c]1[c]c([c][c]c1O[C])[C][N]C(=N[C])[O];194.0995:[c]1[c]c([c][c]c1O[C])[C][N]C(=N[C])[O];195.1033:[c]1[c]c([c][c]c1O[C])[C][N]C(=N[C])[O];196.1104:[c]1[c][c][c]c([c]1)[C]N=[C][N][C]c([c])[c][c];198.128:[c]1[c][c][c]c([c]1)[C]N=[C][N][C]c([c])[c][c];201.1022:[c]1[c][c][c]c([c]1)[C]N=C([N][C]c([c])[c])[O];202.1056:[c]1[c][c][c]c([c]1)[C]N=C([N][C]c([c])[c])[O];203.1083:[c]1[c][c][c]c([c]1)[C]N=C([N][C]c([c])[c])[O];212.1068:[c]([c])c([c])[C]N=C([N][C]c1[c][c][c][c][c]1)[O];213.1034:[c]1[c][c][c]c([c]1)[C]N=C([N][C]c([c])[c][c])[O];215.0803:[c]([c])[c][C]N=C([N][C]c1[c][c]c([c][c]1)[O])[O];226.1225:[c]1[c][c][c]c([c]1)[C]N=C([N][C]c([c][c])[c][c])[O];227.0897:[c]([c])c([c])[C]N=C([N][C]c1[c][c]c([c][c]1)[O])[O];227.1236:[c]1[c][c][c]c([c]1)[C]N=C([N][C]c([c][c])[c][c])[O];228.125:[c]1[c][c][c]c([c]1)[C]N=C([N][C]c([c][c])[c][c])[O];229.0971:[c]([c])c([c])[C]N=C([N][C]c1[c][c]c([c][c]1)[O])[O];230.0991:[c]([c])[c][C]N=C([N][C]c1[c][c]c([c][c]1)O[C])[O];254.1168:[c]1[c][c][c]c([c]1)[C]N=C([N][C]c2[c][c]c([c][c]2)[O])[O];255.1221:[c]1[c][c][c]c([c]1)[C]N=C([N][C]c2[c][c]c([c][c]2)[O])[O] 270.136827816 CNP0152378 C16H18N2O2 42.0333:[C2H3N]+H+;55.0541:[C4H4+2H]+H+;56.0491:[C3H4N+H]+H+;57.0568:[C3H4N+2H]+H+;65.0389:[C5H5]+;67.0545:[C5H5+H]+H+;77.0383:[C6H5]+;79.0203:[C5H4O-H]+;79.0544:[C6H5+H]+H+;80.0487:[C5H6N]+;81.0572:[C5H6N]+H+;81.0704:[C6H6+2H]+H+;82.0646:[C5H6N+H]+H+;83.0596:[C5H6O]+H+;91.0543:[C7H7]+;92.0578:[C7H7]+H+;93.0566:[C6H7N]+;94.0648:[C6H7N]+H+;95.0498:[C6H4O+2H]+H+;95.0733:[C6H7N+H]+H+;96.0807:[C6H7N+2H]+H+;104.0497:[C7H5N]+H+;105.0449:[C7H6O-H]+;106.0645:[C7H7N]+H+;107.0664:[C7H7N+H]+H+;109.0764:[C7H7O+H]+H+;110.0605:[C6H8NO]+;111.0549:[C5H6N2O]+H+;117.058:[C8H5N+H]+H+;118.0651:[C8H5N+2H]+H+;123.0918:[C8H9O+H]+H+;124.0756:[C7H7NO+2H]+H+;125.0793:[C6H8N2O]+H+;126.0917:[C7H9NO+2H]+H+;127.0945:[C6H8N2O+2H]+H+;130.0642:[C8H7N2-H]+;131.0687:[C8H7N2]+;132.0798:[C8H7N2]+H+;133.0755:[C8H7N2+H]+H+;134.0601:[C8H8NO]+;135.0596:[C8H8NO]+H+;136.0763:[C8H10NO]+;137.0707:[C7H8N2O]+H+;145.0797:[C9H9N2]+;146.0597:[C9H8NO]+;147.0912:[C9H9N2+H]+H+;148.0728:[C8H9N2O-H]+;151.0861:[C8H9N2O+H]+H+;152.0713:[C8H8NO2+H]+H+;152.0943:[C8H10N2O+H]+H+;153.0688:[C8H8NO2+2H]+H+;153.1019:[C8H10N2O+2H]+H+;158.0936:[C10H9N2]+H+;163.0865:[C9H11N2O]+;164.0922:[C9H11N2O]+H+;165.1022:[C9H11N2O+H]+H+;167.0748:[C8H8N2O2+2H]+H+;168.0815:[C8H11N2O2]+H+;169.1002:[C8H11N2O2+H]+H+;170.0962:[C11H10N2]+;175.0867:[C10H11N2O]+;176.0701:[C9H10N2O2-2H]+;176.0932:[C10H11N2O]+H+;177.074:[C9H10N2O2-H]+;178.0753:[C9H11N2O2-H]+;179.0711:[C9H11N2O2]+;180.0896:[C9H11N2O2]+H+;184.0703:[C11H10N2O-2H]+;184.1116:[C12H11N2]+H+;185.0966:[C12H11N2+H]+H+;186.1268:[C12H11N2+2H]+H+;187.0869:[C11H12N2O-H]+;188.0943:[C11H12N2O]+;193.0968:[C10H13N2O2]+;194.0995:[C10H13N2O2]+H+;195.1033:[C10H13N2O2+H]+H+;196.1104:[C13H12N2]+;198.128:[C13H12N2+H]+H+;201.1022:[C12H13N2O]+;202.1056:[C12H13N2O]+H+;203.1083:[C12H13N2O+H]+H+;212.1068:[C13H12N2O]+;213.1034:[C13H14N2O-H]+;215.0803:[C12H12N2O2-H]+;226.1225:[C14H15N2O-H]+;227.0897:[C13H13N2O2-2H]+;227.1236:[C14H15N2O]+;228.125:[C14H15N2O]+H+;229.0971:[C13H13N2O2]+;230.0991:[C13H15N2O2-H]+;254.1168:[C15H15N2O2-H]+;255.1221:[C15H15N2O2]+ UHFFFAOYSA ZTKPCNPGXYPVPM 995.4172235039632 42.0333_9.1;55.0541_11.4;56.0491_14.9;57.0568_11.4;65.0389_13.8;67.0545_10.0;77.0383_10.4;79.0203_8.7;79.0544_9.3;80.0487_15.3;81.0572_16.2;81.0704_8.9;82.0646_50.9;83.0596_17.4;91.0543_435.9;92.0578_21.8;93.0566_12.7;94.0648_30.9;95.0498_16.5;95.0733_8.5;96.0807_399.6;104.0497_16.9;105.0449_8.5;106.0645_59.9;107.0664_12.9;109.0764_59.9;110.0605_34.5;111.0549_23.6;117.058_13.1;118.0651_56.3;123.0918_27.2;124.0756_290.6;125.0793_30.9;126.0917_103.5;127.0945_13.6;130.0642_21.8;131.0687_8.7;132.0798_23.6;133.0755_18.0;134.0601_236.1;135.0596_27.2;136.0763_43.6;137.0707_52.7;145.0797_7.6;146.0597_21.8;147.0912_18.0;148.0728_9.6;151.0861_32.7;152.0713_27.2;152.0943_326.9;153.0688_9.1;153.1019_161.7;158.0936_10.7;163.0865_56.3;164.0922_7.4;165.1022_99.9;167.0748_12.2;168.0815_14.9;169.1002_9.6;170.0962_13.4;175.0867_20.0;176.0701_94.5;176.0932_10.5;177.074_8.4;178.0753_11.4;179.0711_12.2;180.0896_58.1;184.0703_9.6;184.1116_38.1;185.0966_7.4;186.1268_21.8;187.0869_47.2;188.0943_16.3;193.0968_999.0;194.0995_65.4;195.1033_16.2;196.1104_7.3;198.128_21.8;201.1022_635.7;202.1056_69.0;203.1083_8.0;212.1068_74.5;213.1034_14.2;215.0803_7.8;226.1225_32.7;227.0897_9.1;227.1236_7.3;228.125_70.8;229.0971_563.1;230.0991_85.4;254.1168_87.2;255.1221_13.1 92 126 827 827_CNP0152378 0.0024486694242606146 0.7735125357801572 InChI=1S/C16H18N2O2/c19-16(15-7-4-12-20-15)18-10-8-17(9-11-18)13-14-5-2-1-3-6-14/h1-7,12H,8-11,13H2 915.0;1729.0;958.0;958.0;1224.0;1324.0;348.0;1048.0;448.0;1834.0;1834.0;1729.0;1158.0;710.0;305.0;305.0;1834.0;1834.0;1834.0;1834.0;753.0;1934.0;653.0;710.0;610.0;710.0;1834.0;1629.0;1596.0;1834.0;753.0;753.0;653.0;1529.0;1553.0;1529.0;796.0;696.0;710.0;1496.0;1396.0;1629.0;1396.0;1660.0;1529.0;1860.0;1115.0;915.0;1453.0;1015.0;1572.0;653.0;1572.0;753.0;1672.0;1772.0;1048.0;1048.0;1148.0;1248.0;1058.0;1158.0;1672.0;1772.0;405.0;958.0;1934.0;958.0;1201.0;405.0;305.0;305.0;1291.0;1191.0;1201.0;1101.0;348.0;348.0;448.0;2198.0;2067.0;448.0;348.0;2167.0;1934.0;2298.0;2098.0;1353.0;2034.0;1353.0;2198.0;1355.0;1834.0;1324.0;1455.0;2167.0;753.0 2 42.0333:[C]([C])[N];55.0541:[c]([c])[c][C];56.0491:[C][C][N][C];57.0568:[C][C][N][C];65.0389:[c]([c][c][c])[c];67.0545:[c]([c][c][c])[c];77.0383:[c]1[c][c][c][c][c]1;79.0203:[c]1[c][c]oc1[C];79.0544:[c]1[c][c][c][c][c]1;80.0487:[c]([c])c([c])[C][N];81.0572:[C][C][N][C][c][c];81.0704:[c]([c])c([c][c])[C];82.0646:[C][C]N([C][C])[C];83.0596:[C]1[C][N][C][C][N]1;91.0543:[c]1[c][c][c]c([c]1)[C];92.0578:[c]1[c][c][c]c([c]1)[C];93.0566:[c]([c])c([c][c])[C][N];94.0648:[c]([c])[c][C][N][C][C];95.0733:[c]([c])[c][C][N][C][C];96.0807:[C][C]N([C][C])[C][c];97.0844:[C]1[C]N([C][C][N]1)[C];98.0962:[C][C]N([C][C])[C][c];99.1:[C]1[C]N([C][C][N]1)[C];104.0497:[c]1[c][c][c]c([c]1)[C][N];106.0645:[c]1[c][c][c]c([c]1)[C][N];107.0664:[c]1[c][c][c]c([c]1)[C][N];108.0804:[c]([c])c([c])[C][N][C][C];109.0764:[C]1[C]N([C][C][N]1)[C][c];110.0605:[c]1[c][c]oc1[C][N][C];110.0956:[C][C]N([C][C])[C][c][c];111.0549:[C]1[C][N][C][C]N1[C]=O;118.0651:[c]1[c][c][c]c([c]1)[C][N][C];120.08:[c]1[c][c][c]c([c]1)[C][N][C];123.0918:[C]1[C]N([C][C][N]1)[C][c][c];124.0756:[c]1[c][c]oc1[C][N][C][C];124.0995:[C]1[C]N([C][C][N]1)[C][c][c];125.0793:[C]1[C]N([C][C]N1[C]=O)[C];127.0945:[C]1[C]N([C][C]N1[C]=O)[C];132.0798:[c]1[c][c][c]c([c]1)[C][N][C][C];134.0601:[c]1[c][c]oc1[C]N([C])[C][C];135.0596:[c]1[c][c]oc1[C]N([C])[C][C];135.0918:[c]([c])[c][C]N1[C][C][N][C][C]1;136.0763:[c]1[c][c]oc1[C]N([C])[C][C];137.0707:[C]1[C][N][C][C]N1C([c][c])=O;137.1052:[c]([c])[c][C]N1[C][C][N][C][C]1;143.0818:[C]1[C][N][C][C]N1C([c]o)=O;145.0797:[c]1[c][c][c]c([c]1)[C][N][C][C][N];147.0912:[c]1[c][c][c]c([c]1)[C][N][C][C][N];148.0728:[c]1[c][c]oc1[C]N([C][C])[C][C];149.1068:[c]1[c][c][c]c([c]1)[C][N][C][C][N];151.0861:[C]1[C]N([C][C]N1[C]=O)[C][c][c];152.0713:[c]1[c][c]oc1C(N([C])[C][C])=O;152.0943:[C]1[C]N([C][C]N1[C]=O)[C][c][c];153.0688:[c]1[c][c]oc1C(N([C])[C][C])=O;153.1019:[C]1[C]N([C][C]N1[C]=O)[C][c][c];154.1057:[C]1[C]N([C][C]N1[C]=O)[C][c][c];163.0865:[c]1[c][c]oc1[C]N2[C][C][N][C][C]2;164.0922:[c]1[c][c]oc1[C]N2[C][C][N][C][C]2;165.1022:[c]1[c][c]oc1[C]N2[C][C][N][C][C]2;166.1058:[c]1[c][c]oc1[C]N2[C][C][N][C][C]2;167.0748:[c]1[c][c]oc1C([N][C][C][N][C])=O;168.0815:[c]1[c][c]oc1C([N][C][C][N][C])=O;169.1002:[C]1[C]N([C][C]N1C([c]o[c])=O)[C];170.0962:[C]1[C]N([C][C]N1C([c]o[c])=O)[C];174.1269:[c]1[c][c][c]c([c]1)[C]N2[C][C][N][C][C]2;175.0867:[c]1[c][c][c]c([c]1)[C][N][C][C][N][C]=O;176.0701:[c]1[c][c]oc1C([N][C][C][N][C][c])=O;176.0932:[c]1[c][c][c]c([c]1)[C][N][C][C][N][C]=O;177.074:[c]1[c][c]oc1C(N([C])[C][C][N][C])=O;178.0753:[c]1[c][c]oc1C(N2[C][C][N][C][C]2)=O;179.0711:[c]1[c][c]oc1C(N2[C][C][N][C][C]2)=O;180.0896:[c]1[c][c]oc1C(N2[C][C][N][C][C]2)=O;185.0966:[c]1[c][c][c]c([c]1)[C]N2[C][C]N([C][C]2)[C];186.1268:[c]1[c][c][c]c([c]1)[C]N2[C][C]N([C][C]2)[C];187.0869:[c]1[c][c][c]c([c]1)[C][N][C][C]N([C])[C]=O;188.0943:[c]1[c][c][c]c([c]1)[C][N][C][C]N([C])[C]=O;193.0968:[c]1[c][c]oc1C(N2[C][C]N([C][C]2)[C])=O;194.0995:[c]1[c][c]oc1C(N2[C][C]N([C][C]2)[C])=O;195.1033:[c]1[c][c]oc1C(N2[C][C]N([C][C]2)[C])=O;198.128:[c]1[c][c][c]c([c]1)[C]N2[C][C]N([C][C]2)[C][c];201.1022:[c]1[c][c]oc1[C]N2[C][C]N([C][C]2)[C][c][c];202.1056:[c]1[c][c][c]c([c]1)[C]N2[C][C]N([C][C]2)[C]=O;203.1083:[c]1[c][c][c]c([c]1)[C]N2[C][C]N([C][C]2)[C]=O;213.1034:[c]([c])[c][C]N1[C][C]N([C][C]1)[C]c2[c][c][c]o2;215.0803:[c]([c])c([c])[C][N][C][C][N]C(c1[c][c][c]o1)=O;215.1546:[c]1[c][c][c]c([c]1)[C]N2[C][C]N([C][C]2)[C][c][c];225.136:[c]1[c][c][c]c([c]1)[C]N2[C][C]N([C][C]2)[C][c][c][c];226.1225:[c]1[c][c][c]c([c]1)[C][N][C][C][N][C]c2[c][c][c]o2;227.0897:[c]([c])c([c][c])[C][N][C][C][N]C(c1[c][c][c]o1)=O;227.1236:[c]1[c][c][c]c([c]1)[C][N][C][C][N][C]c2[c][c][c]o2;227.1547:[c]1[c][c][c]c([c]1)[C]N2[C][C]N([C][C]2)[C][c][c][c];228.125:[c]1[c][c][c]c([c]1)[C]N2[C][C]N([C][C]2)C([c][c])=O;229.0971:[c]([c])c([c][c])[C][N][C][C][N]C(c1[c][c][c]o1)=O;230.0991:[c]([c])[c][C]N1[C][C]N([C][C]1)C(c2[c][c][c]o2)=O;243.1491:[c]1[c][c][c]c([c]1)[C]N2[C][C]N([C][C]2)C([c][c][c])=O;244.1527:[c]([c])c([c][c])[C]N1[C][C]N([C][C]1)[C]c2[c][c][c]o2;255.1221:[c]1[c][c][c]c([c]1)[C][N][C][C]N([C])C(c2[c][c][c]o2)=O 270.136827816 CNP0176524 C16H18N2O2 42.0333:[C2H4N]+;55.0541:[C4H4+2H]+H+;56.0491:[C3H6N]+;57.0568:[C3H6N]+H+;65.0389:[C5H5]+;67.0545:[C5H5+H]+H+;77.0383:[C6H5]+;79.0203:[C5H3O]+;79.0544:[C6H5+H]+H+;80.0487:[C5H5N]+H+;81.0572:[C5H7N]+;81.0704:[C6H6+2H]+H+;82.0646:[C5H10N-2H]+;83.0596:[C4H8N2-H]+;91.0543:[C7H7]+;92.0578:[C7H7]+H+;93.0566:[C6H6N]+H+;94.0648:[C6H8N]+;95.0733:[C6H8N]+H+;96.0807:[C6H10N]+;97.0844:[C5H10N2-H]+;98.0962:[C6H10N+H]+H+;99.1:[C5H10N2]+H+;104.0497:[C7H7N-H]+;106.0645:[C7H7N]+H+;107.0664:[C7H7N+H]+H+;108.0804:[C7H9N]+H+;109.0764:[C6H10N2-H]+;110.0605:[C6H5NO+2H]+H+;110.0956:[C7H11N]+H+;111.0549:[C5H8N2O-H]+;118.0651:[C8H9N-H]+;120.08:[C8H9N]+H+;123.0918:[C7H11N2]+;124.0756:[C7H7NO+2H]+H+;124.0995:[C7H11N2]+H+;125.0793:[C6H10N2O-H]+;127.0945:[C6H10N2O]+H+;132.0798:[C9H11N-H]+;134.0601:[C8H9NO-H]+;135.0596:[C8H9NO]+;135.0918:[C8H12N2-H]+;136.0763:[C8H9NO]+H+;137.0707:[C7H9N2O]+;137.1052:[C8H12N2]+H+;143.0818:[C6H8N2O2+2H]+H+;145.0797:[C9H11N2-2H]+;147.0912:[C9H11N2]+;148.0728:[C9H11NO-H]+;149.1068:[C9H11N2+H]+H+;151.0861:[C8H11N2O]+;152.0713:[C8H9NO2]+H+;152.0943:[C8H11N2O]+H+;153.0688:[C8H9NO2+H]+H+;153.1019:[C8H11N2O+H]+H+;154.1057:[C8H11N2O+2H]+H+;163.0865:[C9H11N2O]+;164.0922:[C9H11N2O]+H+;165.1022:[C9H11N2O+H]+H+;166.1058:[C9H11N2O+2H]+H+;167.0748:[C8H9N2O2+H]+H+;168.0815:[C8H9N2O2+2H]+H+;169.1002:[C8H11N2O2+H]+H+;170.0962:[C8H11N2O2+2H]+H+;174.1269:[C11H15N2-H]+;175.0867:[C10H11N2O]+;176.0701:[C9H9N2O2-H]+;176.0932:[C10H11N2O]+H+;177.074:[C9H11N2O2-2H]+;178.0753:[C9H11N2O2-H]+;179.0711:[C9H11N2O2]+;180.0896:[C9H11N2O2]+H+;185.0966:[C12H15N2-2H]+;186.1268:[C12H15N2-H]+;187.0869:[C11H13N2O-2H]+;188.0943:[C11H13N2O-H]+;193.0968:[C10H13N2O2]+;194.0995:[C10H13N2O2]+H+;195.1033:[C10H13N2O2+H]+H+;198.128:[C13H15N2-H]+;201.1022:[C12H14N2O-H]+;202.1056:[C12H15N2O-H]+;203.1083:[C12H15N2O]+;213.1034:[C13H15N2O-2H]+;215.0803:[C12H12N2O2-H]+;215.1546:[C14H16N2+2H]+H+;225.136:[C15H17N2]+;226.1225:[C14H14N2O]+;227.0897:[C13H13N2O2-2H]+;227.1236:[C14H14N2O]+H+;227.1547:[C15H17N2+H]+H+;228.125:[C14H16N2O]+;229.0971:[C13H13N2O2]+;230.0991:[C13H15N2O2-H]+;243.1491:[C15H17N2O+H]+H+;244.1527:[C15H17N2O+2H]+H+;255.1221:[C15H16N2O2-H]+ UHFFFAOYSA YGRGLGPDOSSBPC 988.9311956415016 42.0333_9.1;55.0541_11.4;56.0491_14.9;57.0568_11.4;65.0389_13.8;67.0545_10.0;77.0383_10.4;79.0203_8.7;79.0544_9.3;80.0487_15.3;81.0572_16.2;81.0704_8.9;82.0646_50.9;83.0596_17.4;91.0543_435.9;92.0578_21.8;93.0566_12.7;94.0648_30.9;95.0733_8.5;96.0807_399.6;97.0844_25.4;98.0962_181.6;99.1_10.4;104.0497_16.9;106.0645_59.9;107.0664_12.9;108.0804_116.2;109.0764_59.9;110.0605_34.5;110.0956_9.3;111.0549_23.6;118.0651_56.3;120.08_8.4;123.0918_27.2;124.0756_290.6;124.0995_61.8;125.0793_30.9;127.0945_13.6;132.0798_23.6;134.0601_236.1;135.0596_27.2;135.0918_15.1;136.0763_43.6;137.0707_52.7;137.1052_7.8;143.0818_9.4;145.0797_7.6;147.0912_18.0;148.0728_9.6;149.1068_10.4;151.0861_32.7;152.0713_27.2;152.0943_326.9;153.0688_9.1;153.1019_161.7;154.1057_15.8;163.0865_56.3;164.0922_7.4;165.1022_99.9;166.1058_17.6;167.0748_12.2;168.0815_14.9;169.1002_9.6;170.0962_13.4;174.1269_18.0;175.0867_20.0;176.0701_94.5;176.0932_10.5;177.074_8.4;178.0753_11.4;179.0711_12.2;180.0896_58.1;185.0966_7.4;186.1268_21.8;187.0869_47.2;188.0943_16.3;193.0968_999.0;194.0995_65.4;195.1033_16.2;198.128_21.8;201.1022_635.7;202.1056_69.0;203.1083_8.0;213.1034_14.2;215.0803_7.8;215.1546_65.4;225.136_10.5;226.1225_32.7;227.0897_9.1;227.1236_7.3;227.1547_8.7;228.125_70.8;229.0971_563.1;230.0991_85.4;243.1491_653.9;244.1527_94.5;255.1221_13.1 97 126 827 827_CNP0176524 0.002485484594077114 0.7724571517183184 InChI=1S/C16H18N2O2/c1-20-11-4-5-14-12(8-11)13-9-18(7-6-15(13)17-14)16(19)10-2-3-10/h4-5,8,10,17H,2-3,6-7,9H2,1H3 958.0;1148.0;1001.0;1001.0;1935.0;1835.0;1785.0;2284.0;1496.0;1396.0;1396.0;1224.0;1785.0;1596.0;1496.0;1530.0;1396.0;1396.0;1496.0;1596.0;1877.0;1325.0;1834.0;1639.0;1539.0;2241.0;753.0;1439.0;1877.0;1834.0;1934.0;796.0;696.0;696.0;796.0;1013.0;1013.0;1213.0;1629.0;1529.0;1529.0;1877.0;1921.0;1729.0;1921.0;1921.0;1113.0;1213.0;1529.0;696.0;1629.0;1325.0;1968.0;1921.0;1921.0;1170.0;1921.0;2021.0;1170.0;1325.0;1225.0;1225.0;1325.0;665.0;2067.0;753.0;2241.0;1158.0;2141.0;2141.0;865.0;2067.0;1967.0;1967.0;610.0;610.0;2167.0;1967.0;305.0;305.0;405.0;1113.0;1091.0;708.0;1303.0;1113.0;1013.0;1213.0;1224.0;348.0;348.0;1596.0;2167.0;460.0;360.0 2 42.0333:[C]([C])[N];55.0541:[C]1[C][C]1[C];56.0491:[C]([C])[N][C];57.0568:[C]([C])[N][C];65.0389:[C][C][c][c][C];67.0545:[C][C][c][c][C];77.0383:[c]1[c][c][c][c][c]1;79.0203:[c]([c][c][c])O[C];80.0487:[C]1[C][C]1[C][N][C];81.0572:[C]1[C][C]1[C][N][C];82.0646:[C]1[C][C]1[C][N][C];83.0596:[c][c]c([c])O[C];92.0578:[c]1[c][c][c][c]c1[n];93.0566:[C]1[C][C]1[C][N][C][C];94.0648:[C]1[C][C]1[C][N][C][C];95.0498:[C]1[C]c([c][C][N]1)[n];95.0733:[C]1[C][C]1[C][N][C][C];96.0807:[C]1[C][C]1[C][N][C][C];97.0844:[C]1[C][C]1[C][N][C][C];98.0962:[C]1[C][C]1[C][N][C][C];104.0497:c1([c])c([C])[c]nc1[c];105.0449:[c]1[c]c([c][c][c]1)O[C];106.0645:[C][C]c1c([C])[c][c]n1;107.0664:[C]1[C][C]1[C]N([C][C])[C];108.0804:[C]1[C][C]1[C]N([C][C])[C];109.0764:c([c])([c][c][c][C])O[C];110.0605:[C]1[C][C]1C([N][C][C])=O;110.0956:[C]1[C][C]1[C]N([C][C])[C];117.058:[C][C]c1[c]c([c])c([c])n1;118.0651:[C][C]c1c([C])[c]c([c])n1;120.08:[C][C]c1c([C])[c]c([c])n1;124.0756:[C]1[C][C]1C(N([C][C])[C])=O;125.0793:[C]1[C][C]1C(N([C][C])[C])=O;126.0917:[C]1[C][C]1C(N([C][C])[C])=O;127.0945:[C]1[C][C]1C(N([C][C])[C])=O;128.052:[c]1[c][c][c]c2c([C])[c]nc12;128.0603:[c]1[c][c][c]c2c([C])[c]nc12;130.0642:[c]1[c][c][c]c2c([C])[c]nc12;131.0687:[C]1[C]c2c([C][N]1)[c]c([c])n2;132.0798:[C]1[C]c2c([C][N]1)[c]c([c])n2;133.0755:[C]1[C]c2c([C][N]1)[c]c([c])n2;134.0601:[c]([c]c1c([C])[c]n[c]1)O[C];135.0596:[C]1[C][c][c][C]N1C([C][C])=O;135.0918:[C]1[C]c2c([C][N]1)[c]c([c])n2;136.0763:[C]1[C][c][c][C]N1C([C][C])=O;137.0707:[C]1[C]c([c][C]N1C([C])=O)[n];143.0818:[c]1[c][c][c]c2c([C])c([C])nc12;144.0827:[c]1[c][c][c]c2c([C])c([C])nc12;145.0797:[C]1[C]c2c([C][N]1)c([c])c([c])n2;146.0597:[c]1[c]c([c]c2[c][c]nc12)O[C];147.0912:[C]1[C]c2c([C][N]1)c([c])c([c])n2;148.0728:[C]1[C][C]1C(N2[C][C][c][c][C]2)=O;149.1068:[C]1[C][C]1[C]N2[C][C]c([c][C]2)[n];151.0861:[C]1[C]c([c][C]N1C([C][C])=O)[n];152.0943:[C]([C][c][n])N([C])C([C]([C])[C])=O;153.0688:[c]1[c][c][c]c2c([C])c([C][C])nc12;153.1019:[C]([C][c][n])N([C])C([C]([C])[C])=O;154.1057:[C]([C][c][n])N([C])C([C]([C])[C])=O;158.0936:[c]1[c][c][c]c2c([C])c([C][C])nc12;163.0865:[C]1[C][C]1C(N2[C][C]c([c][C]2)[n])=O;164.0922:[C]1[C][C]1C(N2[C][C]c([c][C]2)[n])=O;165.1022:[C]1[C][C]1C(N2[C][C]c([c][C]2)[n])=O;166.1058:[C]1[C][C]1C(N2[C][C]c([c][C]2)[n])=O;170.0962:[c]1[c][c][c]c2c3[C][N][C][C]c3nc12;174.1269:[C]1[C][C]1[C]N2[C][C]c3c([C]2)[c][c]n3;175.0867:[c]1[c]c([c]c2c([C])c([C])nc12)O[C];176.0701:[C]1[C][C]1C([N][C][c][c][c][c]O[C])=O;176.0932:[c]1[c]c([c]c2c([C][N])[c]nc12)O[C];177.074:[C]1[C][C]1C([N][C][c][c][c][c]O[C])=O;178.0753:[C]1[C][C]1C([N][C][c][c][c][c]O[C])=O;184.0703:[c]1[c]c([c]c2c3[C][N][C][C]c3nc12)[O];184.1116:[C]1[C][C]1[C]N2[C][C]c3c([C]2)[c]c([c])n3;185.0966:[C]1[C][C]1[C]N2[C][C]c3c([C]2)[c]c([c])n3;186.1268:[C]1[C][C]1[C]N2[C][C]c3c([C]2)[c]c([c])n3;187.0869:[c]1[c]c([c]c2c([C])c([C][C])nc12)O[C];188.0943:[c]1[c]c([c]c2c([C])c([C][C])nc12)O[C];196.1104:[C]1[C][C]1[C]N2[C][C]c3c([C]2)c([c])c([c])n3;198.128:[C]1[C][C]1[C]N2[C][C]c3c([C]2)c([c])c([c])n3;201.1022:[c]1[c]c([c]c2c3[C][N][C][C]c3nc12)O[C];202.1056:[c]1[c]c([c]c2c3[C][N][C][C]c3nc12)O[C];203.1083:[c]1[c]c([c]c2c3[C][N][C][C]c3nc12)O[C];212.1068:[C]1[C][C]1C([N][C]c2c3[c][c][c][c]c3n[c]2)=O;213.1034:[c]1[c]c([c]c2c3[C]N([C][C]c3nc12)[C])O[C];215.0803:[c]1[c]c([c]c2c3[C]N([C][C]c3nc12)[C]=O)[O];225.136:[C]1[C][C]1[C]N2[C][C]c3c([C]2)c4[c][c][c][c]c4n3;226.1225:[C]1[C][C]1C([N][C]c2c3[c][c][c][c]c3nc2[C])=O;227.0897:[C]1[C][C]1C([N][C]c2c3[c]c([c][c]c3n[c]2)[O])=O;227.1236:[C]1[C][C]1C([N][C]c2c3[c][c][c][c]c3nc2[C])=O;228.125:[C]1[C][C]1C(N2[C][C]c3c([C]2)c([c])c([c][c])n3)=O;229.0971:[c]1[c]c([c]c2c3[C]N([C][C]c3nc12)[C]=O)O[C];230.0991:[c]1[c]c([c]c2c3[C]N([C][C]c3nc12)[C]=O)O[C];243.1491:[C]1[C][C]1[C][N][C]c2c3[c]c([c][c]c3nc2[C])O[C];244.1527:[C]1[C][C]1[C]N2[C][C]c3c([C]2)c([c][c]O[C])c([c])n3;254.1168:[C]1[C][C]1C(N2[C][C]c3c([C]2)c4[c]c([c][c]c4n3)[O])=O;255.1221:[C]1[C][C]1C(N2[C][C]c3c([C]2)c4[c]c([c][c]c4n3)[O])=O 270.136827816 CNP0363359 C16H18N2O2 42.0333:[C2H4N]+;55.0541:[C4H5+H]+H+;56.0491:[C3H6N]+;57.0568:[C3H6N]+H+;65.0389:[C5H6-H]+;67.0545:[C5H6]+H+;77.0383:[C6H2+2H]+H+;79.0203:[C5H4O-H]+;80.0487:[C5H7N-H]+;81.0572:[C5H7N]+;82.0646:[C5H7N]+H+;83.0596:[C5H6O]+H+;92.0578:[C6H3N+2H]+H+;93.0566:[C6H9N-2H]+;94.0648:[C6H9N-H]+;95.0498:[C5H7N2]+;95.0733:[C6H9N]+;96.0807:[C6H9N]+H+;97.0844:[C6H9N+H]+H+;98.0962:[C6H9N+2H]+H+;104.0497:[C7H5N]+H+;105.0449:[C7H6O-H]+;106.0645:[C7H7N]+H+;107.0664:[C7H11N-2H]+;108.0804:[C7H11N-H]+;109.0764:[C7H7O+H]+H+;110.0605:[C6H9NO-H]+;110.0956:[C7H11N]+H+;117.058:[C8H7N]+;118.0651:[C8H8N]+;120.08:[C8H8N+H]+H+;124.0756:[C7H11NO-H]+;125.0793:[C7H11NO]+;126.0917:[C7H11NO]+H+;127.0945:[C7H11NO+H]+H+;128.052:[C9H5N]+H+;128.0603:[C9H5N]+H+;130.0642:[C9H5N+2H]+H+;131.0687:[C8H8N2-H]+;132.0798:[C8H8N2]+;133.0755:[C8H8N2]+H+;134.0601:[C8H7NO]+H+;135.0596:[C8H9NO]+;135.0918:[C8H8N2+2H]+H+;136.0763:[C8H9NO]+H+;137.0707:[C7H8N2O]+H+;143.0818:[C10H7N+H]+H+;144.0827:[C10H7N+2H]+H+;145.0797:[C9H9N2]+;146.0597:[C9H7NO]+H+;147.0912:[C9H9N2+H]+H+;148.0728:[C9H11NO-H]+;149.1068:[C9H12N2]+H+;151.0861:[C8H10N2O]+H+;152.0943:[C8H12N2O]+;153.0688:[C11H9N-2H]+;153.1019:[C8H12N2O]+H+;154.1057:[C8H12N2O+H]+H+;158.0936:[C11H9N+2H]+H+;163.0865:[C9H12N2O-H]+;164.0922:[C9H12N2O]+;165.1022:[C9H12N2O]+H+;166.1058:[C9H12N2O+H]+H+;170.0962:[C11H9N2]+H+;174.1269:[C11H12N2+H]+H+;175.0867:[C11H11NO+H]+H+;176.0701:[C10H11NO2-H]+;176.0932:[C10H9N2O+2H]+H+;177.074:[C10H11NO2]+;178.0753:[C10H11NO2]+H+;184.0703:[C11H10N2O-2H]+;184.1116:[C12H13N2-H]+;185.0966:[C12H13N2]+;186.1268:[C12H13N2]+H+;187.0869:[C12H13NO]+;188.0943:[C12H13NO]+H+;196.1104:[C13H14N2-2H]+;198.128:[C13H14N2]+;201.1022:[C12H13N2O]+;202.1056:[C12H13N2O]+H+;203.1083:[C12H13N2O+H]+H+;212.1068:[C13H10N2O+H]+H+;213.1034:[C13H13N2O]+;215.0803:[C12H10N2O2]+H+;225.136:[C15H14N2+2H]+H+;226.1225:[C14H12N2O+H]+H+;227.0897:[C13H11N2O2]+;227.1236:[C14H12N2O+2H]+H+;228.125:[C14H15N2O]+H+;229.0971:[C13H13N2O2]+;230.0991:[C13H13N2O2]+H+;243.1491:[C15H16N2O+2H]+H+;244.1527:[C15H17N2O+2H]+H+;254.1168:[C15H15N2O2-H]+;255.1221:[C15H15N2O2]+ UHFFFAOYSA ICGSATSNGRKITG 987.5818933692606 42.0333_9.1;55.0541_11.4;56.0491_14.9;57.0568_11.4;65.0389_13.8;67.0545_10.0;77.0383_10.4;79.0203_8.7;80.0487_15.3;81.0572_16.2;82.0646_50.9;83.0596_17.4;92.0578_21.8;93.0566_12.7;94.0648_30.9;95.0498_16.5;95.0733_8.5;96.0807_399.6;97.0844_25.4;98.0962_181.6;104.0497_16.9;105.0449_8.5;106.0645_59.9;107.0664_12.9;108.0804_116.2;109.0764_59.9;110.0605_34.5;110.0956_9.3;117.058_13.1;118.0651_56.3;120.08_8.4;124.0756_290.6;125.0793_30.9;126.0917_103.5;127.0945_13.6;128.052_10.9;128.0603_9.8;130.0642_21.8;131.0687_8.7;132.0798_23.6;133.0755_18.0;134.0601_236.1;135.0596_27.2;135.0918_15.1;136.0763_43.6;137.0707_52.7;143.0818_9.4;144.0827_9.6;145.0797_7.6;146.0597_21.8;147.0912_18.0;148.0728_9.6;149.1068_10.4;151.0861_32.7;152.0943_326.9;153.0688_9.1;153.1019_161.7;154.1057_15.8;158.0936_10.7;163.0865_56.3;164.0922_7.4;165.1022_99.9;166.1058_17.6;170.0962_13.4;174.1269_18.0;175.0867_20.0;176.0701_94.5;176.0932_10.5;177.074_8.4;178.0753_11.4;184.0703_9.6;184.1116_38.1;185.0966_7.4;186.1268_21.8;187.0869_47.2;188.0943_16.3;196.1104_7.3;198.128_21.8;201.1022_635.7;202.1056_69.0;203.1083_8.0;212.1068_74.5;213.1034_14.2;215.0803_7.8;225.136_10.5;226.1225_32.7;227.0897_9.1;227.1236_7.3;228.125_70.8;229.0971_563.1;230.0991_85.4;243.1491_653.9;244.1527_94.5;254.1168_87.2;255.1221_13.1 95 126 827 827_CNP0363359 0.0025742377111551275 0.7716244405582058 InChI=1S/C16H18N2O2/c1-2-6-11-13(19)9-8-12-15(11)16(20)18-10-5-3-4-7-14(18)17-12/h2,8-9,19H,1,3-7,10H2 1306.0;753.0;1306.0;1306.0;1584.0;1784.0;1584.0;1772.0;1684.0;1814.0;1670.0;1935.0;1570.0;1224.0;1584.0;1684.0;1877.0;1877.0;1224.0;1018.0;918.0;918.0;1018.0;1506.0;1877.0;2185.0;1001.0;1977.0;1877.0;1804.0;1704.0;710.0;1657.0;1804.0;1349.0;1013.0;2185.0;1213.0;2185.0;1877.0;1396.0;961.0;1496.0;961.0;1061.0;1549.0;1321.0;1321.0;1421.0;1521.0;2077.0;653.0;1673.0;1773.0;1877.0;1877.0;753.0;1977.0;2067.0;961.0;1553.0;1061.0;1877.0;1877.0;1977.0;1977.0;2067.0;710.0;1224.0;1324.0;2020.0;2167.0;2067.0;1224.0;1018.0;1224.0;1877.0;1877.0;1977.0;1113.0;2077.0;1977.0;1324.0;1224.0;2067.0;1001.0;1001.0;1101.0;708.0;808.0;653.0;1977.0;2077.0;1013.0;708.0;753.0;808.0;1213.0;908.0;348.0;348.0;653.0;753.0;712.0 2 42.0333:[C]([C])[n];55.0541:[C][C][C][C];56.0491:[C]([C])[C][n];57.0568:[C]([C])[C][n];65.0389:[C](=[C])[C][c][c];67.0545:[C](=[C])[C][c][c];77.0383:[C](=[C])[C][c][c][c];79.0203:[c]([c])c([c][C])[O];79.0544:[C](=[C])[C][c][c][c];80.0487:[C]([C])[c]n[C][C];81.0572:[C]([C][C])[C][c][n];81.0704:[C]([C][C][C])[C][c];82.0646:[C]([C][C])[C][c][n];83.0596:[C](=[C])[C][c][c][O];91.0543:[C](=[C])[C][c][c][c][c];92.0578:[C](=[C])[C][c][c][c][c];93.0566:[C]([C])[c]n[c][c][c];94.0648:[C]([C])[C][c]n[c][c];95.0498:[C](=[C])[C][c]c([c])[O];95.0733:[C]1[C][C][C]n[c][C]1;96.0807:[C]1[C][C][C]n[c][C]1;97.0844:[C]1[C][C][C]n[c][C]1;98.0962:[C]1[C][C][C]n[c][C]1;99.1:[C]([C])c([n])n[C][C];103.0536:[C](=[C])[C][c][c][c][c][c];104.0497:[C](=[C])[C][c][c]c([c])[n];105.0449:[c]1[c][c][c]c([C])c1[O];105.0701:[C](=[C])[C][c][c][c][c][c];106.0645:[C]([C])[C][c]n[c][c][c];107.0664:[C]1[C][C][C]n([c][C]1)[c];108.0804:[C]1[C][C][C]n([c][C]1)[c];109.0764:[C]1[C][C][C]nc([C]1)[n];110.0605:[C]([C])[c]n([C][C])c=O;110.0956:[C]1[C][C][C]n([c][C]1)[c];111.0549:[C]([C])c([n])n([C])c=O;115.0549:[C](=[C])[C]c1[c][c][c][c][c]1;117.058:[C](=[C])[C][c][c]c([c][c])[n];117.0697:[C](=[C])[C]c1[c][c][c][c][c]1;118.0651:[C](=[C])[C][c][c]c([c][c])[n];120.08:[C]([C][C])[C][c]n[c][c][c];123.0918:[C]1[C][C][C]n(c([C]1)[n])[c];124.0756:[C]1[C][C][C]n([c][C]1)c=O;124.0995:[C]1[C][C][C]n(c([C]1)[n])[c];125.0793:[C]1[C][C][C]n([c][C]1)c=O;126.0917:[C]1[C][C][C]n([c][C]1)c=O;127.0945:[C]([C])c([n])n([C][C])c=O;128.052:[C](=[C])[C]c1[c][c][c]c([c]1)[n];128.0603:[C](=[C])[C]c1[c][c][c]c([c]1)[n];130.0642:[C](=[C])[C]c1[c][c][c]c([c]1)[n];131.0687:[C](=[C])[C]c1[c][c][c]c([c]1)[n];132.0798:[C]1[C][C][C]nc([C]1)n[c][c];133.0755:[C](=[C])[C]c1c([c][c][c][c]1)[O];134.0601:[C]([C])c1c([c][c]c([c]1)[n])[O];135.0596:[C]([C])c1c([c][c]c([c]1)[n])[O];135.0918:[C]([C])[C]nc([C][C])n[c][c];136.0763:[C](=[C])[C][c][c]c(n[C][C])=O;137.0707:[C]1[C][C][C]n(c([C]1)[n])c=O;137.1052:[C]([C])[C]nc([C][C])n[c][c];145.0797:[C]1[C][C][C]n2c([C]1)n[c][c][c]2;146.0597:[C](=[C])[C]c1c([c][c]c([c]1)[n])[O];147.0912:[C](=[C])[C]c1c([c][c][c]c1[c])[O];148.0728:[C](=[C])[C]c1c([c][c]c([c]1)[n])[O];149.1068:[C]([C])[C]nc([C][C])n[c][c][c];151.0861:[C]([C])[C]n(c([C][C])[n])c([c])=O;152.0713:[C](=[C])[C]c([c][O])[c]c(n[C])=O;152.0943:[C]([C])[C]n(c([C][C])[n])c([c])=O;158.0936:[C]1[C][C][C]n2c([C]1)nc([c])[c][c]2;162.0553:[C](=[C])[C]c1c([c][c][c]c1c=O)[O];163.0865:[C]1[C][C][C]n2c([C]1)n[c][c]c2=O;164.0922:[C]1[C][C][C]n2c([C]1)n[c][c]c2=O;165.1022:[C]([C])[C]n(c([C][C])n[c][c])c=O;170.0962:[C]1[C][C][C]n2c([C]1)nc([c][c])[c][c]2;174.1269:[C]1[C][C][C]n2c([C]1)nc([c][c])[c][c]2;175.0867:[C]1[C][C][C]n2c([C]1)nc([c])[c]c2=O;176.0701:[C](=[C])[C]c1c([c][c]c(c1c=O)[n])[O];176.0932:[C]1[C][C][C]n2c([C]1)nc([c])[c]c2=O;177.074:[C](=[C])[C]c(c([c])[O])[c]c(n[C][C])=O;178.0753:[C](=[C])[C]c([c][O])[c]c(n[C][C][C])=O;180.0896:[C](=[C])[C]c([c][O])[c]c(n[C][C][C])=O;184.0703:[C](=[C])[C]c1[c][c][c]c2c1c(n[c]n2)=O;185.0966:[C](=[C])[C][c][c][c]nc1[C][C][C][C][C]n1;186.1268:[C](=[C])[C][c][c][c]nc1[C][C][C][C][C]n1;187.0869:[C]1[C][C][C]n2c([C]1)nc([c][c])[c]c2=O;188.0943:[C]1[C][C][C]n2c([C]1)nc([c][c])[c]c2=O;198.128:[C](=[C])[C][c]c1[c]nc2[C][C][C][C][C]n2[c]1;201.1022:[C]1[C][C][C]nc([C]1)nc2[c][c]c([c][c]2)[O];202.1056:[C]1[C][C][C]nc([C]1)nc2[c][c]c([c][c]2)[O];203.1083:[C]1[C][C][C]nc([C]1)nc2[c][c]c([c][c]2)[O];212.1068:[C]1[C][C][C]n2c([C]1)nc3[c][c][c][c]c3c2=O;213.1034:[C]1[C][C][C]n2c([C]1)nc3[c][c][c][c]c3c2=O;215.0803:[C](=[C])[C]c1c([c][c]c2c1c(nc([C])n2)=O)[O];215.1546:[C](=[C])[C][c][c]c([c][c])nc1[C][C][C][C][C]n1;216.159:[C](=[C])[C][c][c]c([c][c])nc1[C][C][C][C][C]n1;225.136:[C](=[C])[C]c1[c][c][c]c([c]1)nc2[C][C][C][C][C]n2;226.1225:[C]1[C][C][C]n2c([C]1)nc3[c][c][c]c([C])c3c2=O;227.0897:[C](=[C])[C]c1c([c][c]c2c1c(nc([C][C])n2)=O)[O];227.1236:[C]1[C][C][C]n2c([C]1)nc3[c][c][c]c([C])c3c2=O;227.1547:[C](=[C])[C]c1[c][c][c]c([c]1)nc2[C][C][C][C][C]n2;228.125:[C]1[C][C][C]n2c([C]1)nc3[c][c][c]c([C])c3c2=O;229.0971:[C]1[C][C][C]n2c([C]1)nc3[c][c]c([c]c3c2=O)[O];230.0991:[C]1[C][C][C]n2c([C]1)nc3[c][c]c([c]c3c2=O)[O];243.1491:[C](=[C])[C]c1c([c][c]c([c]1)nc2[C][C][C][C][C]n2)[O];244.1527:[C](=[C])[C]c1c([c][c]c([c]1)nc2[C][C][C][C][C]n2)[O];255.1221:[C]1[C][C][C]n2c([C]1)nc3[c][c]c(c([C][C])c3c2=O)[O] 270.136827816 CNP0387555 C16H18N2O2 42.0333:[C2H4N]+;55.0541:[C4H8-H]+;56.0491:[C3H6N]+;57.0568:[C3H6N]+H+;65.0389:[C5H4]+H+;67.0545:[C5H4+2H]+H+;77.0383:[C6H5]+;79.0203:[C5H5O-2H]+;79.0544:[C6H5+H]+H+;80.0487:[C5H8N-2H]+;81.0572:[C5H8N-H]+;81.0704:[C6H10-H]+;82.0646:[C5H8N]+;83.0596:[C5H6O]+H+;91.0543:[C7H6]+H+;92.0578:[C7H6+H]+H+;93.0566:[C6H6N]+H+;94.0648:[C6H7N]+H+;95.0498:[C6H7O]+;95.0733:[C6H10N-H]+;96.0807:[C6H10N]+;97.0844:[C6H10N]+H+;98.0962:[C6H10N+H]+H+;99.1:[C5H8N2+2H]+H+;103.0536:[C8H7]+;104.0497:[C7H6N]+;105.0449:[C7H5O]+;105.0701:[C8H7+H]+H+;106.0645:[C7H8N]+;107.0664:[C7H10N-H]+;108.0804:[C7H10N]+;109.0764:[C6H10N2-H]+;110.0605:[C6H8NO]+;110.0956:[C7H10N+H]+H+;111.0549:[C5H6N2O]+H+;115.0549:[C9H6]+H+;117.058:[C8H7N]+;117.0697:[C9H6+2H]+H+;118.0651:[C8H7N]+H+;120.08:[C8H10N]+;123.0918:[C7H10N2]+H+;124.0756:[C7H10NO]+;124.0995:[C7H10N2+H]+H+;125.0793:[C7H10NO]+H+;126.0917:[C7H10NO+H]+H+;127.0945:[C6H8N2O+2H]+H+;128.052:[C9H6N]+;128.0603:[C9H6N]+;130.0642:[C9H6N+H]+H+;131.0687:[C9H6N+2H]+H+;132.0798:[C8H10N2-2H]+;133.0755:[C9H8O]+H+;134.0601:[C8H6NO+H]+H+;135.0596:[C8H6NO+2H]+H+;135.0918:[C8H11N2]+;136.0763:[C8H9NO]+H+;137.0707:[C7H10N2O-H]+;137.1052:[C8H11N2+H]+H+;145.0797:[C9H10N2-H]+;146.0597:[C9H8NO]+;147.0912:[C10H8O+2H]+H+;148.0728:[C9H8NO+H]+H+;149.1068:[C9H12N2]+H+;151.0861:[C8H10N2O]+H+;152.0713:[C8H8NO2+H]+H+;152.0943:[C8H10N2O+H]+H+;158.0936:[C10H11N2-H]+;162.0553:[C10H8O2+H]+H+;163.0865:[C9H10N2O]+H+;164.0922:[C9H10N2O+H]+H+;165.1022:[C9H11N2O+H]+H+;170.0962:[C11H12N2-2H]+;174.1269:[C11H12N2+H]+H+;175.0867:[C10H11N2O]+;176.0701:[C10H8NO2+H]+H+;176.0932:[C10H11N2O]+H+;177.074:[C10H11NO2]+;178.0753:[C10H12NO2]+;180.0896:[C10H12NO2+H]+H+;184.0703:[C11H6N2O+H]+H+;185.0966:[C12H15N2-2H]+;186.1268:[C12H15N2-H]+;187.0869:[C11H12N2O-H]+;188.0943:[C11H12N2O]+;198.128:[C13H15N2-H]+;201.1022:[C12H13N2O]+;202.1056:[C12H13N2O]+H+;203.1083:[C12H13N2O+H]+H+;212.1068:[C13H11N2O]+H+;213.1034:[C13H11N2O+H]+H+;215.0803:[C12H10N2O2]+H+;215.1546:[C14H17N2+H]+H+;216.159:[C14H17N2+2H]+H+;225.136:[C15H16N2]+H+;226.1225:[C14H13N2O]+H+;227.0897:[C13H12N2O2-H]+;227.1236:[C14H13N2O+H]+H+;227.1547:[C15H16N2+2H]+H+;228.125:[C14H13N2O+2H]+H+;229.0971:[C13H13N2O2]+;230.0991:[C13H13N2O2]+H+;243.1491:[C15H18N2O]+H+;244.1527:[C15H18N2O+H]+H+;255.1221:[C15H16N2O2-H]+ UHFFFAOYSA NYOGAOMLDBVPKF 986.5172770830312 42.0333_9.1;55.0541_11.4;56.0491_14.9;57.0568_11.4;65.0389_13.8;67.0545_10.0;77.0383_10.4;79.0203_8.7;79.0544_9.3;80.0487_15.3;81.0572_16.2;81.0704_8.9;82.0646_50.9;83.0596_17.4;91.0543_435.9;92.0578_21.8;93.0566_12.7;94.0648_30.9;95.0498_16.5;95.0733_8.5;96.0807_399.6;97.0844_25.4;98.0962_181.6;99.1_10.4;103.0536_49.0;104.0497_16.9;105.0449_8.5;105.0701_32.7;106.0645_59.9;107.0664_12.9;108.0804_116.2;109.0764_59.9;110.0605_34.5;110.0956_9.3;111.0549_23.6;115.0549_18.2;117.058_13.1;117.0697_16.0;118.0651_56.3;120.08_8.4;123.0918_27.2;124.0756_290.6;124.0995_61.8;125.0793_30.9;126.0917_103.5;127.0945_13.6;128.052_10.9;128.0603_9.8;130.0642_21.8;131.0687_8.7;132.0798_23.6;133.0755_18.0;134.0601_236.1;135.0596_27.2;135.0918_15.1;136.0763_43.6;137.0707_52.7;137.1052_7.8;145.0797_7.6;146.0597_21.8;147.0912_18.0;148.0728_9.6;149.1068_10.4;151.0861_32.7;152.0713_27.2;152.0943_326.9;158.0936_10.7;162.0553_90.8;163.0865_56.3;164.0922_7.4;165.1022_99.9;170.0962_13.4;174.1269_18.0;175.0867_20.0;176.0701_94.5;176.0932_10.5;177.074_8.4;178.0753_11.4;180.0896_58.1;184.0703_9.6;185.0966_7.4;186.1268_21.8;187.0869_47.2;188.0943_16.3;198.128_21.8;201.1022_635.7;202.1056_69.0;203.1083_8.0;212.1068_74.5;213.1034_14.2;215.0803_7.8;215.1546_65.4;216.159_13.8;225.136_10.5;226.1225_32.7;227.0897_9.1;227.1236_7.3;227.1547_8.7;228.125_70.8;229.0971_563.1;230.0991_85.4;243.1491_653.9;244.1527_94.5;255.1221_13.1 104 126 827 827_CNP0387555 0.0024645066436708254 0.7296041642206832 InChI=1S/C15H23ClO2/c1-14(2)12-5-4-10(6-7-17)8-15(12,3)9-11(18)13(14)16/h6-7,11-13,18H,4-5,8-9H2,1-3H3 1034.0;1244.0;1044.0;1539.0;1439.0;696.0;1508.0;796.0;1156.0;1256.0;1244.0;1592.0;1392.0;1056.0;1156.0;1592.0;1044.0;1044.0;1492.0;1392.0;1392.0;1244.0;696.0;696.0;796.0;696.0;1592.0;696.0;1392.0;1392.0;1592.0;1392.0;796.0;1492.0;1392.0;1392.0;1392.0;1392.0;1156.0;1144.0;1144.0;1044.0;1044.0;1256.0;1056.0;1492.0;696.0;796.0;1144.0;1056.0;1056.0;1156.0;796.0;696.0;1244.0;1144.0;1044.0;796.0;696.0;696.0;1044.0;960.0;1044.0;898.0;798.0;698.0;808.0;696.0;796.0;696.0;1639.0;612.0;696.0;796.0;448.0;448.0;348.0 2 55.0541:[C]([C])([C])[C];65.0389:[C][C]C(=[C])[C];67.0545:[C][C]C(=[C])[C];79.0544:[C][C]C(=[C][C])[C];81.0704:[C][C]C(=[C][C])[C];83.0596:[C]([C]=C([C])[C])=O;92.0578:[C]1[C][C][C][C]([C])[C]1;95.0498:[C][C]C(=[C][C]=O)[C];104.0497:[C]([C])([C]([C])[C])Cl;105.0449:[C]([C])([C]([C])[C])Cl;105.0701:[C]1[C]C(=[C])[C][C]([C])[C]1;106.0645:C([C])([C])([C])[C]Cl;109.0764:[C]([C]=[C][C][C]([C])[C])=O;117.058:[C]([C])[C]([C]([C])[C])Cl;118.0651:[C]([C])[C]([C]([C])[C])Cl;120.08:[C]([C])C([C])([C])[C]Cl;123.0918:[C]([C]=C([C])[C][C]([C])[C])=O;124.0995:[C]([C]=C([C])[C][C]([C])[C])=O;130.0642:[C]([C])[C]C([C])([C])[C]Cl;131.0687:[C]([C])[C]C([C])([C])[C]Cl;132.0798:[C]([C])[C]C([C])([C])[C]Cl;133.0755:[C]1[C]C(=[C][C]=O)[C][C]([C])[C]1;134.0601:[C]([C])([C]([C]([C])[C])Cl)[O];135.0596:[C]([C])([C]([C]([C])[C])Cl)[O];135.0918:[C]1[C]C(=[C][C]=O)[C][C]([C])[C]1;136.0763:[C]1[C]C(=[C][C]=O)[C][C]([C])[C]1;137.0707:[C]([C]=[C][C][C]([C])[C][C][O])=O;137.1052:[C]1[C]C(=[C][C]=O)[C][C]([C])[C]1;145.0797:C([C])([C])([C][C]([C])[C])[C]Cl;146.0597:[C]([C]C([C])([C])[C])([C]Cl)[O];147.0912:C([C])([C])([C][C]([C])[C])[C]Cl;148.0728:[C]([C])C([C])([C])[C]([C][O])Cl;149.1068:[C]1[C]C(=[C][C]=O)[C]C([C])([C])[C]1;151.0861:[C]([C]=[C][C]C([C])([C][C][O])[C])=O;152.0713:[C]([C]=[C][C]C([C])([C][C][O])[C])=O;152.0943:[C]([C]=[C][C]C([C])([C][C][O])[C])=O;153.1019:[C]([C]=C([C])[C][C]([C])[C][C][O])=O;154.1057:[C]([C]=C([C])[C][C]([C])[C][C][O])=O;158.0936:[C]1[C][C]([C])[C]C([C])([C])[C]1Cl;163.0865:[C]([C][C][C])([C]([C]([C])[C])Cl)[O];164.0922:[C]1[C]C(=[C][C]=O)[C][C]([C][C][O])[C]1;165.1022:[C]1[C]C(=[C][C]=O)[C][C]([C][C][O])[C]1;166.1058:[C]1[C]C(=[C][C]=O)[C][C]([C][C][O])[C]1;168.0815:[C]1[C][C]([C])[C]([C])C([C])([C])[C]1Cl;170.0962:[C]1[C][C]([C])[C]([C])C([C])([C])[C]1Cl;174.1269:[C]([C])(C([C])([C])[C]Cl)C([C])([C])[C];175.0867:[C]1([C][C]([C])[C]C([C])([C])[C]1Cl)[O];176.0932:[C]1([C][C]([C])[C]C([C])([C])[C]1Cl)[O];184.0703:[C]([C][C]=[C][C]=O)[C]C([C])([C])[C]Cl;184.1116:[C]1[C]C([C])([C])[C]([C])C([C])([C])[C]1Cl;185.0966:[C]1[C]C([C])([C])[C]([C])C([C])([C])[C]1Cl;186.1268:[C]1[C]C([C])([C])[C]([C])C([C])([C])[C]1Cl;187.0869:[C]1([C][C]([C])[C]([C])C([C])([C])[C]1Cl)[O];188.0943:[C]1([C][C]([C])[C]([C])C([C])([C])[C]1Cl)[O];195.1033:[C]1[C]C(=[C])[C][C]([C])[C]1C([C])([C])[C]Cl;196.1104:[C]1[C]C(=[C])[C][C]([C])[C]1C([C])([C])[C]Cl;198.128:[C]1[C]C(=[C])[C][C]([C])[C]1C([C])([C])[C]Cl;201.1022:[C]1([C]C([C])([C])[C]([C])C([C])([C])[C]1Cl)[O];202.1056:[C]1([C]C([C])([C])[C]([C])C([C])([C])[C]1Cl)[O];203.1083:[C]1([C]C([C])([C])[C]([C])C([C])([C])[C]1Cl)[O];212.1068:[C]1[C]C(=[C][C]=O)[C][C]([C])[C]1[C]([C])[C]Cl;213.1034:[C]1[C][C][C]C2([C])[C][C]([C]([C]([C])[C]12)Cl)[O];215.0803:[C]([C][C]=[C][C]=O)[C]C([C])([C])[C]([C][O])Cl;215.1546:[C]1[C]C(=[C][C]=O)[C]C2([C])[C][C][C]C([C])([C])[C]12;216.159:[C]1[C]C(=[C][C]=O)[C]C2([C])[C][C][C]C([C])([C])[C]12;217.1595:[C]1[C]C(=[C][C]=O)[C]C2([C])[C][C][C]C([C])([C])[C]12;225.136:[C]1[C]C(=[C])[C]C2([C])[C][C][C](C([C])([C])[C]12)Cl;226.1225:[C]1[C]C(=[C][C]=O)[C][C]([C])[C]1C([C])([C])[C]Cl;227.0897:[C]1[C]C(=[C][C]=O)[C]C([C])([C][C]([C]Cl)[O])[C]1;227.1236:[C]1[C]C(=[C][C]=O)[C][C]([C])[C]1C([C])([C])[C]Cl;227.1547:[C]1[C]C(=[C][C])[C]C([C])([C])[C]1C([C])([C])[C]Cl;228.125:[C]1[C][C][C]C2([C])[C][C]([C](C([C])([C])[C]12)Cl)[O];229.0971:[C]1[C]C(=[C][C]=O)[C]C([C])([C][C]([C]Cl)[O])[C]1;230.0991:[C]1[C]C(=[C][C]=O)[C]C([C])([C][C]([C]Cl)[O])[C]1;243.1491:[C]1[C]C(=[C])[C]C2([C])[C][C]([C](C([C])([C])[C]12)Cl)[O];254.1168:[C]1[C]C(=[C][C]=O)[C]C2([C])[C][C]([C]([C]([C])[C]12)Cl)[O];255.1221:[C]1[C]C(=[C][C]=O)[C]C2([C])[C][C]([C]([C]([C])[C]12)Cl)[O] 270.138657656 CNP0283565 C15H23ClO2 55.0541:[C4H7]+;65.0389:[C5H7-2H]+;67.0545:[C5H7]+;79.0544:[C6H8-H]+;81.0704:[C6H8]+H+;83.0596:[C5H6O]+H+;92.0578:[C7H10-2H]+;95.0498:[C6H8O-H]+;104.0497:[C5H7Cl+H]+H+;105.0449:[C5H7Cl+2H]+H+;105.0701:[C8H11-2H]+;106.0645:[C5H8Cl+2H]+H+;109.0764:[C7H9O]+;117.058:[C6H9Cl]+H+;118.0651:[C6H9Cl+H]+H+;120.08:[C6H10Cl+2H]+H+;123.0918:[C8H11O]+;124.0995:[C8H11O]+H+;130.0642:[C7H12Cl-H]+;131.0687:[C7H12Cl]+;132.0798:[C7H12Cl]+H+;133.0755:[C9H11O-2H]+;134.0601:[C6H11ClO]+;135.0596:[C6H11ClO]+H+;135.0918:[C9H12O-H]+;136.0763:[C9H12O]+;137.0707:[C8H11O2-2H]+;137.1052:[C9H12O]+H+;145.0797:[C8H13Cl]+H+;146.0597:[C7H11ClO]+;147.0912:[C8H13Cl+2H]+H+;148.0728:[C7H12ClO]+H+;149.1068:[C10H14O-H]+;151.0861:[C9H12O2-H]+;152.0713:[C9H12O2]+;152.0943:[C9H12O2]+;153.1019:[C9H13O2]+;154.1057:[C9H13O2]+H+;158.0936:[C9H13Cl+H]+H+;163.0865:[C8H14ClO+H]+H+;164.0922:[C10H13O2-H]+;165.1022:[C10H13O2]+;166.1058:[C10H13O2]+H+;168.0815:[C10H15Cl-2H]+;170.0962:[C10H15Cl]+;174.1269:[C10H17Cl+H]+H+;175.0867:[C9H15ClO]+H+;176.0932:[C9H15ClO+H]+H+;184.0703:[C10H14ClO-H]+;184.1116:[C11H17Cl]+;185.0966:[C11H17Cl]+H+;186.1268:[C11H17Cl+H]+H+;187.0869:[C10H17ClO-H]+;188.0943:[C10H17ClO]+;195.1033:[C12H18Cl-2H]+;196.1104:[C12H18Cl-H]+;198.128:[C12H18Cl]+H+;201.1022:[C11H19ClO-H]+;202.1056:[C11H19ClO]+;203.1083:[C11H19ClO]+H+;212.1068:[C12H16ClO]+H+;213.1034:[C12H18ClO]+;215.0803:[C11H16ClO2]+;215.1546:[C15H21O-2H]+;216.159:[C15H21O-H]+;217.1595:[C15H21O]+;225.136:[C14H20Cl+H]+H+;226.1225:[C13H19ClO]+;227.0897:[C12H17ClO2-H]+;227.1236:[C13H19ClO]+H+;227.1547:[C14H21Cl+2H]+H+;228.125:[C13H21ClO]+;229.0971:[C12H17ClO2]+H+;230.0991:[C12H17ClO2+H]+H+;243.1491:[C14H22ClO+H]+H+;254.1168:[C14H20ClO2-H]+;255.1221:[C14H20ClO2]+ UHFFFAOYSA HWPNRSYBULQAQB 932.7946026628416 55.0541_11.4;65.0389_13.8;67.0545_10.0;79.0544_9.3;81.0704_8.9;83.0596_17.4;92.0578_21.8;95.0498_16.5;104.0497_16.9;105.0449_8.5;105.0701_32.7;106.0645_59.9;109.0764_59.9;117.058_13.1;118.0651_56.3;120.08_8.4;123.0918_27.2;124.0995_61.8;130.0642_21.8;131.0687_8.7;132.0798_23.6;133.0755_18.0;134.0601_236.1;135.0596_27.2;135.0918_15.1;136.0763_43.6;137.0707_52.7;137.1052_7.8;145.0797_7.6;146.0597_21.8;147.0912_18.0;148.0728_9.6;149.1068_10.4;151.0861_32.7;152.0713_27.2;152.0943_326.9;153.1019_161.7;154.1057_15.8;158.0936_10.7;163.0865_56.3;164.0922_7.4;165.1022_99.9;166.1058_17.6;168.0815_14.9;170.0962_13.4;174.1269_18.0;175.0867_20.0;176.0932_10.5;184.0703_9.6;184.1116_38.1;185.0966_7.4;186.1268_21.8;187.0869_47.2;188.0943_16.3;195.1033_16.2;196.1104_7.3;198.128_21.8;201.1022_635.7;202.1056_69.0;203.1083_8.0;212.1068_74.5;213.1034_14.2;215.0803_7.8;215.1546_65.4;216.159_13.8;217.1595_8.2;225.136_10.5;226.1225_32.7;227.0897_9.1;227.1236_7.3;227.1547_8.7;228.125_70.8;229.0971_563.1;230.0991_85.4;243.1491_653.9;254.1168_87.2;255.1221_13.1 77 126 827 827_CNP0283565 0.0023553787142931316 0.7257847301309395 InChI=1S/C16H18N2O2/c1-2-20-15-11-7-6-10-14(15)18-16(19)17-12-13-8-4-3-5-9-13/h3-11H,2,12H2,1H3,(H2,17,18,19) 1629.0;1729.0;1729.0;1224.0;1324.0;348.0;1684.0;448.0;1529.0;1629.0;1729.0;1729.0;1224.0;305.0;305.0;765.0;865.0;865.0;2037.0;713.0;753.0;613.0;713.0;853.0;865.0;1529.0;1937.0;765.0;865.0;405.0;853.0;1629.0;1729.0;1529.0;1529.0;765.0;665.0;665.0;765.0;305.0;305.0;305.0;865.0;1672.0;1772.0;1684.0;973.0;405.0;405.0;1061.0;865.0;1684.0;765.0;865.0;853.0;1572.0;1672.0;1584.0;708.0;896.0;708.0;796.0;405.0;305.0;305.0;1784.0;1684.0;1784.0;1224.0;1224.0;348.0;348.0;448.0;1584.0;1784.0;1224.0;1324.0;1784.0;1324.0;1224.0;1584.0;360.0;1684.0;460.0;1684.0;1572.0;1324.0;448.0;348.0 2 42.0333:[c]([c])[N];55.0541:[c]([c])[c][C];56.0491:[c]([c])[c][N];65.0389:[c]([c][c][c])[c];67.0545:[c]([c][c][c])[c];77.0383:[c]1[c][c][c][c][c]1;79.0203:[c]([c][c])[c][c][O];79.0544:[c]1[c][c][c][c][c]1;80.0487:[c]([c][c][c][N])[c];81.0572:[c]([c][c][c][N])[c];81.0704:[c]([c])c([c][c])[C];82.0646:[c]([c][c][c][N])[c];83.0596:[C]([C])O[c][c][c];91.0543:[c]1[c][c][c]c([c]1)[C];92.0578:[c]1[c][c][c]c([c]1)[C];93.0566:[c]1[c][c]c([c][c]1)[N];94.0648:[c]1[c][c]c([c][c]1)[N];95.0498:[c]1[c][c][c]c([c]1)[O];95.0733:[c]([c])c([c][c])[C][N];104.0497:[c]1[c][c][c]c([c]1)[C][N];105.0449:[c]1[c][c][c]c([c]1)O[C];106.0645:[c]1[c][c][c]c([c]1)[C][N];107.0664:[c]1[c][c][c]c([c]1)[C][N];109.0764:[c]1[c][c][c]c([c]1)O[C];110.0605:[c]1[c][c]c(c([c]1)[O])[N];111.0549:[c]([c])[c][C]N=C([N])[O];115.0549:[C]([C])O[c][c][N][C][O];117.058:[c]1[c][c][c]c([c]1)[C]N=[C];118.0651:[c]1[c][c][c]c([c]1)[C]N=[C];123.0918:[C]([C])Oc1[c][c][c][c][c]1;124.0756:[c]1[c][c]c(c([c]1)O[C])[N];125.0793:[c]([c])c([c])[C]N=C([N])[O];126.0917:[C]([C])Oc([c][c])c([c])[N];128.052:[C]([C])O[c][c][N]C(=[N])[O];128.0603:[C]([C])O[c][c][N]C(=[N])[O];130.0642:[c]1[c][c][c]c([c]1)[C]N=[C][N];131.0687:[c]1[c][c][c]c([c]1)[C]N=[C][N];132.0798:[c]1[c][c][c]c([c]1)[C]N=[C][N];133.0755:[c]1[c][c][c]c([c]1)[C]N=[C][N];134.0601:[c]1[c][c][c]c([c]1)[C]N=[C][O];135.0596:[c]1[c][c][c]c([c]1)[C]N=[C][O];136.0763:[C]([C])Oc1[c][c][c][c]c1[N];137.0707:[c]1[c][c]c([c][c]1)[N]C(=[N])[O];143.0818:[C]([C])O[c][c][N]C(=N[C])[O];144.0827:[C]([C])O[c][c][N]C(=N[C])[O];145.0797:[c]1[c][c][c]c([c]1)[C]N=[C][N][c];146.0597:[C]([C])Oc1[c][c][c][c]c1[N][C];148.0728:[c]1[c][c][c]c([c]1)[C]N=C([N])[O];151.0861:[c]1[c][c][c]c([c]1)[C]N=C([N])[O];152.0713:[c]1[c][c]c(c([c]1)O[C])[N][C][O];153.0688:[c]1[c][c]c(c([c]1)[O])[N]C(=[N])[O];158.0936:[c]1[c][c][c]c([c]1)[C]N=[C][N][c][c];163.0865:[C]([C])Oc1[c][c][c][c]c1[N][C]=[N];164.0922:[C]([C])Oc1[c][c][c][c]c1[N][C]=[N];167.0748:[c]1[c][c]c(c([c]1)O[C])[N]C(=[N])[O];168.0815:[C]([C])Oc([c][c])[c][N]C(=N[C])[O];169.1002:[C]([C])Oc([c][c])[c][N]C(=N[C])[O];170.0962:[c]1[c][c][c]c([c]1)[C]N=[C][N][c][c][c];175.0867:[C]([C])Oc1[c][c][c][c]c1[N][C]=N[C];176.0701:[c]1[c][c]c(c([c]1)O[C])[N]C(=N[C])[O];176.0932:[C]([C])Oc1[c][c][c][c]c1[N][C]=N[C];177.074:[c]1[c][c]c(c([c]1)O[C])[N]C(=N[C])[O];178.0753:[C]([C])Oc1[c][c][c][c]c1[N]C(=[N])[O];179.0711:[C]([C])Oc1[c][c][c][c]c1[N]C(=[N])[O];180.0896:[C]([C])Oc1[c][c][c][c]c1[N]C(=[N])[O];184.0703:[c]1[c][c]c([c][c]1)[N]C(=N[C][c][c][c])[O];184.1116:[c]1[c][c][c]c([c]1)[C]N=[C][N][c][c][c][c];185.0966:[c]1[c][c][c]c([c]1)[C]N=[C][N][c][c][c][c];187.0869:[c]1[c][c][c]c([c]1)[C]N=C([N][c][c][c])[O];188.0943:[c]1[c][c][c]c([c]1)[C]N=C([N][c][c][c])[O];193.0968:[C]([C])Oc1[c][c][c][c]c1[N]C(=N[C])[O];194.0995:[C]([C])Oc1[c][c][c][c]c1[N]C(=N[C])[O];195.1033:[C]([C])Oc1[c][c][c][c]c1[N]C(=N[C])[O];196.1104:[c]1[c][c][c]c([c]1)[C]N=[C][N][c][c][c][c][c];198.128:[c]1[c][c][c]c([c]1)[C]N=[C][N][c][c][c][c][c];201.1022:[c]1[c][c][c]c([c]1)[C]N=C([N][c][c][c][c])[O];202.1056:[c]1[c][c][c]c([c]1)[C]N=C([N][c][c][c][c])[O];203.1083:[C]([C])Oc1[c][c][c][c]c1[N][C]=N[C][c][c];212.1068:[c]1[c][c][c]c([c]1)[C]N=C([N][c][c][c][c][c])[O];213.1034:[c]1[c][c][c]c([c]1)[C]N=C([N][c][c][c][c][c])[O];215.0803:[c]1[c][c]c(c([c]1)[O])[N]C(=N[C]c([c][c])[c])[O];226.1225:[c]1[c][c][c]c([c]1)[C]N=C([N]c2[c][c][c][c][c]2)[O];227.0897:[c]1[c][c]c(c([c]1)[O])[N]C(=N[C]c([c][c])[c][c])[O];227.1236:[c]1[c][c][c]c([c]1)[C]N=C([N]c2[c][c][c][c][c]2)[O];228.125:[C]([C])Oc1[c][c][c][c]c1[N][C]=N[C]c([c][c])[c];229.0971:[c]1[c][c]c(c([c]1)O[C])[N]C(=N[C]c([c][c])[c])[O];230.0991:[C]([C])Oc1[c][c][c][c]c1[N]C(=N[C][c][c][c])[O];254.1168:[c]1[c][c][c]c([c]1)[C]N=C([N]c2[c][c][c][c]c2O[C])[O];255.1221:[c]1[c][c][c]c([c]1)[C]N=C([N]c2[c][c][c][c]c2O[C])[O] 270.136827816 CNP0062535 C16H18N2O2 42.0333:[C2H2N+H]+H+;55.0541:[C4H4+2H]+H+;56.0491:[C3H3N+2H]+H+;65.0389:[C5H5]+;67.0545:[C5H5+H]+H+;77.0383:[C6H5]+;79.0203:[C5H4O-H]+;79.0544:[C6H5+H]+H+;80.0487:[C5H5N]+H+;81.0572:[C5H5N+H]+H+;81.0704:[C6H6+2H]+H+;82.0646:[C5H5N+2H]+H+;83.0596:[C5H7O]+;91.0543:[C7H7]+;92.0578:[C7H7]+H+;93.0566:[C6H5N+H]+H+;94.0648:[C6H5N+2H]+H+;95.0498:[C6H4O+2H]+H+;95.0733:[C6H6N+2H]+H+;104.0497:[C7H7N-H]+;105.0449:[C7H6O-H]+;106.0645:[C7H7N]+H+;107.0664:[C7H7N+H]+H+;109.0764:[C7H6O+2H]+H+;110.0605:[C6H5NO+2H]+H+;111.0549:[C5H6N2O]+H+;115.0549:[C5H7NO2+H]+H+;117.058:[C8H5N+H]+H+;118.0651:[C8H5N+2H]+H+;123.0918:[C8H9O+H]+H+;124.0756:[C7H7NO+2H]+H+;125.0793:[C6H7N2O+H]+H+;126.0917:[C7H9NO+2H]+H+;128.052:[C5H7N2O2]+H+;128.0603:[C5H7N2O2]+H+;130.0642:[C8H7N2-H]+;131.0687:[C8H7N2]+;132.0798:[C8H7N2]+H+;133.0755:[C8H7N2+H]+H+;134.0601:[C8H8NO]+;135.0596:[C8H8NO]+H+;136.0763:[C8H10NO]+;137.0707:[C7H6N2O+2H]+H+;143.0818:[C6H9N2O2+H]+H+;144.0827:[C6H9N2O2+2H]+H+;145.0797:[C9H7N2+H]+H+;146.0597:[C9H8NO]+;148.0728:[C8H9N2O-H]+;151.0861:[C8H9N2O+H]+H+;152.0713:[C8H8NO2+H]+H+;153.0688:[C7H6N2O2+2H]+H+;158.0936:[C10H8N2+H]+H+;163.0865:[C9H9N2O+H]+H+;164.0922:[C9H9N2O+2H]+H+;167.0748:[C8H8N2O2+2H]+H+;168.0815:[C8H11N2O2]+H+;169.1002:[C8H11N2O2+H]+H+;170.0962:[C11H9N2]+H+;175.0867:[C10H11N2O]+;176.0701:[C9H10N2O2-2H]+;176.0932:[C10H11N2O]+H+;177.074:[C9H10N2O2-H]+;178.0753:[C9H11N2O2-H]+;179.0711:[C9H11N2O2]+;180.0896:[C9H11N2O2]+H+;184.0703:[C11H10N2O-2H]+;184.1116:[C12H10N2+H]+H+;185.0966:[C12H10N2+2H]+H+;187.0869:[C11H11N2O]+;188.0943:[C11H11N2O]+H+;193.0968:[C10H13N2O2]+;194.0995:[C10H13N2O2]+H+;195.1033:[C10H13N2O2+H]+H+;196.1104:[C13H11N2]+H+;198.128:[C13H11N2+2H]+H+;201.1022:[C12H12N2O]+H+;202.1056:[C12H12N2O+H]+H+;203.1083:[C12H12N2O+2H]+H+;212.1068:[C13H13N2O-H]+;213.1034:[C13H13N2O]+;215.0803:[C12H11N2O2]+;226.1225:[C14H13N2O]+H+;227.0897:[C13H12N2O2-H]+;227.1236:[C14H13N2O+H]+H+;228.125:[C14H14N2O+H]+H+;229.0971:[C13H13N2O2]+;230.0991:[C13H15N2O2-H]+;254.1168:[C15H15N2O2-H]+;255.1221:[C15H15N2O2]+ UHFFFAOYSA PRMDZZRJKGDQND 927.911478800816 42.0333_9.1;55.0541_11.4;56.0491_14.9;65.0389_13.8;67.0545_10.0;77.0383_10.4;79.0203_8.7;79.0544_9.3;80.0487_15.3;81.0572_16.2;81.0704_8.9;82.0646_50.9;83.0596_17.4;91.0543_435.9;92.0578_21.8;93.0566_12.7;94.0648_30.9;95.0498_16.5;95.0733_8.5;104.0497_16.9;105.0449_8.5;106.0645_59.9;107.0664_12.9;109.0764_59.9;110.0605_34.5;111.0549_23.6;115.0549_18.2;117.058_13.1;118.0651_56.3;123.0918_27.2;124.0756_290.6;125.0793_30.9;126.0917_103.5;128.052_10.9;128.0603_9.8;130.0642_21.8;131.0687_8.7;132.0798_23.6;133.0755_18.0;134.0601_236.1;135.0596_27.2;136.0763_43.6;137.0707_52.7;143.0818_9.4;144.0827_9.6;145.0797_7.6;146.0597_21.8;148.0728_9.6;151.0861_32.7;152.0713_27.2;153.0688_9.1;158.0936_10.7;163.0865_56.3;164.0922_7.4;167.0748_12.2;168.0815_14.9;169.1002_9.6;170.0962_13.4;175.0867_20.0;176.0701_94.5;176.0932_10.5;177.074_8.4;178.0753_11.4;179.0711_12.2;180.0896_58.1;184.0703_9.6;184.1116_38.1;185.0966_7.4;187.0869_47.2;188.0943_16.3;193.0968_999.0;194.0995_65.4;195.1033_16.2;196.1104_7.3;198.128_21.8;201.1022_635.7;202.1056_69.0;203.1083_8.0;212.1068_74.5;213.1034_14.2;215.0803_7.8;226.1225_32.7;227.0897_9.1;227.1236_7.3;228.125_70.8;229.0971_563.1;230.0991_85.4;254.1168_87.2;255.1221_13.1 89 126 827 827_CNP0062535 0.002374148015863649 0.7173747361649538 InChI=1S/C16H18N2O2/c1-10-5-6-11-3-2-4-13-15(11)12(9-18-13)7-14(16(19)20)17-8-10/h2-5,9,14,17-18H,6-8H2,1H3,(H,19,20) 1001.0;653.0;917.0;917.0;1672.0;753.0;2184.0;2184.0;1144.0;1044.0;2141.0;753.0;1672.0;1572.0;1244.0;1144.0;1044.0;1044.0;1144.0;1244.0;796.0;1572.0;1920.0;2120.0;1244.0;1144.0;1056.0;1044.0;2242.0;960.0;796.0;2122.0;2020.0;2141.0;1056.0;1156.0;1256.0;1539.0;796.0;696.0;696.0;796.0;2020.0;1256.0;1156.0;696.0;696.0;796.0;2122.0;1101.0;1060.0;1877.0;1101.0;796.0;696.0;696.0;1877.0;2079.0;1877.0;1877.0;1977.0;2077.0;1201.0;1013.0;653.0;1044.0;1144.0;1213.0;1496.0;1101.0;1001.0;1001.0;753.0;653.0;1213.0;1496.0;1596.0;1056.0;1056.0;753.0;348.0;1320.0;1001.0;1420.0;1520.0;796.0;696.0;1596.0;1903.0;448.0;348.0 2 42.0333:[C]([C])[N];55.0541:C([C])(=[C])[C];56.0491:[C]([C])[C][N];57.0568:[C]([C])[C][N];65.0389:[C]([C]=[C][C])[c];67.0545:[C][C]=C([C])[C];77.0383:[c]([c][c])c([C])[c];79.0544:[C]([C]=[C][C])[c][c];80.0487:C([C])(=[C])[C][N][C];81.0572:C([C])(=[C])[C][N][C];81.0704:[C]([C]=C([C])[C])[c];82.0646:[C][C]=C([C])[C][N];91.0543:[c]([c])[c][C][C]=[C][C];92.0578:[c]([c])[c][C][C]=[C][C];93.0566:C([C])(=[C])[C][N][C][C];94.0648:C([C])(=[C])[C][N][C][C];95.0733:C([C])(=[C])[C][N][C][C];96.0807:C([C])(=[C])[C][N][C][C];97.0844:C([C])(=[C])[C][N][C][C];98.0962:C([C])(=[C])[C][N][C][C];103.0536:[C]([C])(C(=O)[O])[N][C];104.0497:[c][c][c]c1[c][c][c]n1;105.0701:[c]([c][c])[c][C][C]=[C][C];106.0645:c1([C])[c]nc([c])c1[c];107.0664:[C][C]=C([C])[C][N][C][C];108.0804:[C][C]=C([C])[C][N][C][C];110.0605:C([C])(=[C])[C][N][C][C]=O;110.0956:[C][C]=C([C])[C][N][C][C];111.0549:c([C][C]C(=O)[O])([c])[c];115.0549:[C]([C])[C][N][C]C(=O)[O];117.058:[c]1[c][c]c2c([c]1)[c][c]n2;117.0697:[c]1[c][c][c]c(c1[C])[c][c];118.0651:c([c])([C])c1[c][c]nc1[c];120.08:[C]([C]=C([C])[C][N])c([c])[c];124.0756:C([C])(=[C])[C][N][C]([C])[C]=O;125.0793:C([C])(=[C])[C][N][C]([C])[C]=O;126.0917:C([C])(=[C])[C][N][C]([C])[C]=O;127.0945:C([C])(=[C])[C][N][C]([C])[C][O];128.052:[c]1[c][c]c2c(c1[C])[c][c]n2;128.0603:C([C])(=[C])[C][N][C]C(=O)[O];130.0642:[c]1[c][c]c2c(c1[C])[c][c]n2;131.0687:[c]1[c][c]c2c(c1[C])[c][c]n2;132.0798:c([c])([C])c1c([C])[c]nc1[c];135.0596:[C][C]=C([C])[C][N][C]([C])[C]=O;136.0763:[C][C]=C([C])[C][N][C]([C])[C]=O;143.0818:[c]1[c][c]c2c(c1[C])c([C])[c]n2;144.0827:[c]1[c][c]c2c(c1[C])c([C])[c]n2;145.0797:[c]1[c][c]c2c(c1[C])c([C])[c]n2;152.0713:[c]1[c][c][c]c(c1[C][C]=[C][C])[c][c];153.0688:[c]1[c][c]c2c(c1[C])c([C][C])[c]n2;158.0936:[c]1[c][c]c2c(c1[C][C])c([C])[c]n2;162.0553:c1([C][C]C(=O)[O])[c]nc([c])c1[c];167.0748:[c]1[c][c]c2c(c1[C][C]=[C][C])[c][c]n2;168.0815:[c]1[c][c]c2c(c1[C][C]=[C][C])[c][c]n2;169.1002:[c]1[c][c]c2c(c1[C][C]=[C][C])[c][c]n2;170.0962:[c]1[c][c]c2c(c1[C][C]=[C][C])[c][c]n2;174.1269:[C]([C]=C([C])[C][N])[c]c1c([C])[c]n[c]1;175.0867:[c]1[c][c][c]c([c]1)c([C][C]C(=O)[O])[c];176.0701:c1([C][C](C(=O)[O])[N])[c]nc([c])c1[c];177.074:c1([C][C](C(=O)[O])[N])[c]nc([c])c1[c];178.0753:c1([C][C](C(=O)[O])[N])[c]nc([c])c1[c];179.0711:c1([C][C](C(=O)[O])[N])[c]nc([c])c1[c];180.0896:[c]1[c][c]c2c(c1[C][C]=[C][C])c([C])[c]n2;184.0703:[c]1[c][c]c2c([c]1)c([C][C]([C]=O)[N])[c]n2;184.1116:[c]1[c][c]c2c(c1[C][C]=C([C])[C])[c][c]n2;185.0966:[c]1[c][c]c2c(c1[C])c([C][C][N][C])[c]n2;186.1268:[c]1[c][c]c2c(c1[C])c([C][C][N][C])[c]n2;187.0869:[c]1[c][c]c2c([c]1)c([C][C]([C]=O)[N])[c]n2;188.0943:[c]1[c][c]c2c([c]1)c([C][C]([C][O])[N])[c]n2;193.0968:[c]1[c][c]c2c(c1[C][C]=[C][C])c([C][C])[c]n2;194.0995:[c]1[c][c]c2c(c1[C][C]=[C][C])c([C][C])[c]n2;195.1033:[c]1[c][c]c2c(c1[C][C]=[C][C])c([C][C])[c]n2;196.1104:[c]1[c][c]c2c(c1[C][C]=C([C])[C])c([C])[c]n2;198.128:[c]1[c][c]c2c(c1[C][C]=C([C])[C][N])[c][c]n2;201.1022:[c]1[c][c]c2c(c1[C])c([C][C]([C]=O)[N])[c]n2;202.1056:[c]1[c][c]c2c(c1[C])c([C][C]([C][O])[N])[c]n2;203.1083:[c]1[c][c]c2c(c1[C])c([C][C]([C][O])[N])[c]n2;212.1068:[c]1[c][c]c2c(c1[C])c([C][C]([C]=O)[N][C])[c]n2;213.1034:[c]1[c][c]c2c(c1[C])c([C][C]([C]=O)[N][C])[c]n2;215.0803:[c]1[c][c]c2c(c1[C])c([C][C](C(=O)[O])[N])[c]n2;225.136:[c]1[c][c]c2c3c1[C][C]=C([C])[C][N][C][C]c3[c]n2;226.1225:[c]1[c][c]c2c(c1[C][C])c([C][C]([C]=O)[N][C])[c]n2;227.0897:[c]1[c][c]c2c(c1[C][C]=[C])c([C][C]C(=O)[O])[c]n2;227.1236:[c]1[c][c]c2c(c1[C][C])c([C][C]([C]=O)[N][C])[c]n2;228.125:[c]1[c][c]c2c(c1[C][C])c([C][C]([C]=O)[N][C])[c]n2;229.0971:[c]1[c][c]c2c(c1[C])c([C][C](C(=O)[O])[N][C])[c]n2;230.0991:[c]1[c][c]c2c(c1[C])c([C][C](C(=O)[O])[N][C])[c]n2;243.1491:[c]1[c][c]c2c(c1[C][C]=[C][C])c([C][C]([C][O])[N])[c]n2;244.1527:[c]1[c][c]c2c(c1[C])c([C][C]([C][O])[N][C][C][C])[c]n2;254.1168:[c]1[c][c]c2c3c1[C][C]=[C][C][N][C]([C]c3[c]n2)C(=O)[O];255.1221:[c]1[c][c]c2c3c1[C][C]=[C][C][N][C]([C]c3[c]n2)C(=O)[O] 270.136827816 CNP0102506 C16H18N2O2 42.0333:[C2H3N]+H+;55.0541:[C4H6]+H+;56.0491:[C3H6N]+;57.0568:[C3H6N]+H+;65.0389:[C5H6-H]+;67.0545:[C5H8-H]+;77.0383:[C6H5]+;79.0544:[C6H7]+;80.0487:[C5H7N-H]+;81.0572:[C5H7N]+;81.0704:[C6H8]+H+;82.0646:[C5H9N-H]+;91.0543:[C7H8-H]+;92.0578:[C7H8]+;93.0566:[C6H9N-2H]+;94.0648:[C6H9N-H]+;95.0733:[C6H9N]+;96.0807:[C6H9N]+H+;97.0844:[C6H9N+H]+H+;98.0962:[C6H9N+2H]+H+;103.0536:[C4H7NO2+H]+H+;104.0497:[C7H5N]+H+;105.0701:[C8H9]+;106.0645:[C7H5N+2H]+H+;107.0664:[C7H11N-2H]+;108.0804:[C7H11N-H]+;110.0605:[C6H7NO]+H+;110.0956:[C7H11N]+H+;111.0549:[C6H5O2+H]+H+;115.0549:[C5H8NO2]+H+;117.058:[C8H5N+H]+H+;117.0697:[C9H6+2H]+H+;118.0651:[C8H6N+H]+H+;120.08:[C8H10N]+;124.0756:[C7H9NO]+H+;125.0793:[C7H9NO+H]+H+;126.0917:[C7H9NO+2H]+H+;127.0945:[C7H11NO+H]+H+;128.052:[C9H7N-H]+;128.0603:[C6H9NO2]+H+;130.0642:[C9H7N]+H+;131.0687:[C9H7N+H]+H+;132.0798:[C9H8N+H]+H+;135.0596:[C8H11NO-2H]+;136.0763:[C8H11NO-H]+;143.0818:[C10H9N]+;144.0827:[C10H9N]+H+;145.0797:[C10H9N+H]+H+;152.0713:[C12H10-2H]+;153.0688:[C11H8N-H]+;158.0936:[C11H10N+H]+H+;162.0553:[C9H7NO2]+H+;167.0748:[C12H10N-H]+;168.0815:[C12H11N-H]+;169.1002:[C12H11N]+;170.0962:[C12H11N]+H+;174.1269:[C11H13N2]+H+;175.0867:[C11H8O2+2H]+H+;176.0701:[C9H8N2O2]+;177.074:[C9H8N2O2]+H+;178.0753:[C9H8N2O2+H]+H+;179.0711:[C9H8N2O2+2H]+H+;180.0896:[C13H12N-2H]+;184.0703:[C11H8N2O]+;184.1116:[C13H13N]+H+;185.0966:[C12H12N2]+H+;186.1268:[C12H12N2+H]+H+;187.0869:[C11H8N2O+2H]+H+;188.0943:[C11H10N2O+H]+H+;193.0968:[C14H12N-H]+;194.0995:[C14H12N]+;195.1033:[C14H12N]+H+;196.1104:[C14H15N-H]+;198.128:[C13H14N2]+;201.1022:[C12H10N2O+2H]+H+;202.1056:[C12H12N2O+H]+H+;203.1083:[C12H12N2O+2H]+H+;212.1068:[C13H12N2O]+;213.1034:[C13H12N2O]+H+;215.0803:[C12H12N2O2-H]+;225.136:[C15H16N2]+H+;226.1225:[C14H13N2O]+H+;227.0897:[C14H12NO2]+H+;227.1236:[C14H13N2O+H]+H+;228.125:[C14H13N2O+2H]+H+;229.0971:[C13H14N2O2-H]+;230.0991:[C13H14N2O2]+;243.1491:[C15H16N2O+2H]+H+;244.1527:[C15H17N2O+2H]+H+;254.1168:[C15H15N2O2-H]+;255.1221:[C15H15N2O2]+ UHFFFAOYSA JAZBQHGEZYJNSW 917.1593513259436 42.0333_9.1;55.0541_11.4;56.0491_14.9;57.0568_11.4;65.0389_13.8;67.0545_10.0;77.0383_10.4;79.0544_9.3;80.0487_15.3;81.0572_16.2;81.0704_8.9;82.0646_50.9;91.0543_435.9;92.0578_21.8;93.0566_12.7;94.0648_30.9;95.0733_8.5;96.0807_399.6;97.0844_25.4;98.0962_181.6;103.0536_49.0;104.0497_16.9;105.0701_32.7;106.0645_59.9;107.0664_12.9;108.0804_116.2;110.0605_34.5;110.0956_9.3;111.0549_23.6;115.0549_18.2;117.058_13.1;117.0697_16.0;118.0651_56.3;120.08_8.4;124.0756_290.6;125.0793_30.9;126.0917_103.5;127.0945_13.6;128.052_10.9;128.0603_9.8;130.0642_21.8;131.0687_8.7;132.0798_23.6;135.0596_27.2;136.0763_43.6;143.0818_9.4;144.0827_9.6;145.0797_7.6;152.0713_27.2;153.0688_9.1;158.0936_10.7;162.0553_90.8;167.0748_12.2;168.0815_14.9;169.1002_9.6;170.0962_13.4;174.1269_18.0;175.0867_20.0;176.0701_94.5;177.074_8.4;178.0753_11.4;179.0711_12.2;180.0896_58.1;184.0703_9.6;184.1116_38.1;185.0966_7.4;186.1268_21.8;187.0869_47.2;188.0943_16.3;193.0968_999.0;194.0995_65.4;195.1033_16.2;196.1104_7.3;198.128_21.8;201.1022_635.7;202.1056_69.0;203.1083_8.0;212.1068_74.5;213.1034_14.2;215.0803_7.8;225.136_10.5;226.1225_32.7;227.0897_9.1;227.1236_7.3;228.125_70.8;229.0971_563.1;230.0991_85.4;243.1491_653.9;244.1527_94.5;254.1168_87.2;255.1221_13.1 91 126 827 827_CNP0102506 0.0024466976731408823 0.71119553919492 InChI=1S/C16H18N2O2/c1-9(16(19)20)6-12-11-4-3-5-13-15(11)10(8-18-13)7-14(12)17-2/h3-6,8,12,14,17-18H,7H2,1-2H3,(H,19,20) 796.0;1244.0;796.0;696.0;2284.0;2285.0;1156.0;2184.0;1508.0;1408.0;1256.0;1672.0;1244.0;1144.0;1044.0;1044.0;1144.0;1244.0;2285.0;2122.0;1920.0;2120.0;1244.0;1144.0;2184.0;1044.0;1001.0;1922.0;796.0;2122.0;2020.0;2184.0;1056.0;2284.0;1156.0;1256.0;1539.0;796.0;796.0;696.0;796.0;2384.0;2284.0;1256.0;2184.0;1156.0;2184.0;2284.0;1044.0;1144.0;1244.0;1572.0;1772.0;2284.0;2284.0;753.0;1001.0;2184.0;2284.0;917.0;917.0;1017.0;653.0;796.0;2285.0;2185.0;2185.0;2184.0;1244.0;1144.0;448.0;348.0;348.0;653.0;653.0;753.0;853.0;612.0;2122.0;1256.0;1539.0;1629.0;348.0;1148.0;696.0;1248.0;1684.0;796.0;1324.0;1639.0;2167.0;405.0;305.0 2 42.0333:[N]([C])[C];55.0541:[C]([C])=[C][C];56.0491:[C]([C])[N][C];57.0568:[C]([C])[N][C];65.0389:[c]([c][c])[c][c];77.0383:[c]([c])[c][c][c][c];79.0203:C([C])(=[C][C])[C]=O;80.0487:[c]([C])[c]n[c][c];81.0572:[C]([C])[C]([C])[N][C];82.0646:[C]([C])[C]([C])[N][C];83.0596:C([C])(=[C][C])[C]=O;92.0578:[c]([c])c1[c][c][c]n1;93.0566:[C]([C])=[C][C][C][N][C];94.0648:[C]([C])=[C][C][C][N][C];95.0733:[C]([C])=[C][C][C][N][C];96.0807:[C]([C])=[C][C][C][N][C];97.0844:[C]([C])=[C][C][C][N][C];98.0962:[C]([C])=[C][C][C][N][C];99.1:[c]([C][C][N][C])[c][n];103.0536:[c]1[c][c][c]c([c][c])[c]1;104.0497:c1([C])[c]nc([c])c1[c];106.0645:c1([C])[c]nc([c])c1[c];107.0664:[C]([C])=[C][C][C]([C])[N][C];108.0804:[C]([C])=[C][C][C]([C])[N][C];109.0764:[c]([C][C][N][C])[c]n[c];110.0956:[C]([C])=[C][C][C]([C])[N][C];111.0549:C([C])(=[C][C][C])C(=O)[O];115.0549:[c]1[c][c][c]c(c([C])[c])[c]1;117.058:[c]1[c][c]c2c([c][c]n2)[c]1;117.0697:[c]1[c][c][c]c(c([C])[c])[c]1;118.0651:c1([C])[c]nc([c])c1[c][c];123.0918:[c]([C][C][N][C])[c]n[c][c];124.0756:C([C])(=[C][C][C][N][C])[C]=O;124.0995:[c]([C][C][N][C])[c]n[c][c];125.0793:C([C])(=[C][C][C][N][C])[C]=O;126.0917:C([C])(=[C][C][C][N][C])[C]=O;127.0945:C([C])(=[C][C][C][N][C])[C][O];128.052:[c]1[c][c]c2c(c([C])[c]n2)[c]1;128.0603:[c]1[c][c]c2c(c([C])[c]n2)[c]1;130.0642:[c]1[c][c]c2c(c([C])[c]n2)[c]1;131.0687:[c]1[c][c]c2c(c([C])[c]n2)[c]1;132.0798:c1([C][C][N][C])[c]nc([c])[c]1;133.0755:c1([C][C][N][C])[c]nc([c])[c]1;135.0596:C([C])(=[C][C][C]([C])[N][C])[C]=O;135.0918:c1([C][C][N][C])[c]nc([c])[c]1;136.0763:C([C])(=[C][C][C]([C])[N][C])[C]=O;137.0707:[c]([c])[c][C][C]=C([C])C(=O)[O];137.1052:[c]([c])[c]n[c][c][C][C][N][C];143.0818:[c]1[c][c]c2c(c([C])[c]n2)c1[C];144.0827:[c]1[c][c]c2c(c([C])[c]n2)c1[C];145.0797:[c]1[c][c]c2c(c([C])[c]n2)c1[C];147.0912:c12[C][C]([C][c]c1[c]n[c]2)[N][C];149.1068:c12[C][C]([C][c]c1[c]n[c]2)[N][C];151.0861:[c]([c][c])[c][C][C]=C([C])C(=O)[O];152.0713:C([C])(=[C][C]([c])[C][N][C])C(=O)[O];153.0688:[c]1[c][c]c2c3c([C][C][C]c13)[c]n2;158.0936:[c]1[c][c]c2c(c([C][C][N])[c]n2)[c]1;162.0553:[c]([c][c])c([C][C]=C([C])C(=O)[O])[c];163.0865:[c]([c][c])c([C][C]=C([C])C(=O)[O])[c];167.0748:[c]1[c][c]c2c3c([C][C][C]([C])c13)[c]n2;168.0815:[c]1[c][c]c2c3c([C][C][C]([C])c13)[c]n2;169.1002:[c]1[c][c]c2c3c([C][C][C]([C])c13)[c]n2;170.0962:[c]1[c][c]c2c3c([C][C]([C]c13)[N])[c]n2;174.1269:[c]1[c][c]c2c(c([C][C][N][C])[c]n2)[c]1;175.0867:[c]([c])[c][c]c([c])[C][C]=C([C])C(=O)[O];176.0701:[c]([c][c][c][n])[c][C][C]=C([C])C(=O)[O];177.074:[c]([c][c][c][n])[c][C][C]=C([C])C(=O)[O];178.0753:C([C])(=[C][C](c([c])[c])[C][N][C])C(=O)[O];179.0711:[c]1[c][c]c2c(c([C])[c]n2)c1[C][C]=[C][C];180.0896:[c]1[c][c]c2c(c([C])[c]n2)c1[C][C]=[C][C];184.1116:[c]1[c][c]c2c3c([C][C]([C]c13)[N][C])[c]n2;185.0966:[c]1[c][c]c2c3c([C][C]([C]c13)[N][C])[c]n2;186.1268:[c]1[c][c]c2c3c([C][C]([C]c13)[N][C])[c]n2;193.0968:[c]1[c][c]c2c3c([C][C][C]([C]=[C][C])c13)[c]n2;194.0995:[c]1[c][c]c2c3c([C][C][C]([C]=[C][C])c13)[c]n2;195.1033:[c]1[c][c]c2c3c([C][C][C]([C]=[C][C])c13)[c]n2;196.1104:[c]1[c][c]c2c3c([C][C][C]([C]=[C][C])c13)[c]n2;198.128:[c]1[c][c]c2c3c([C][C]([C]([C])c13)[N][C])[c]n2;201.1022:[c]1[c][c][c]c([c][c])c1[C][C]=C([C])C(=O)[O];212.1068:[c]1[c][c]c2c(c([C])[c]n2)c1[C][C]=C([C])[C]=O;213.1034:[c]1[c][c]c2c(c([C])[c]n2)c1[C][C]=C([C])[C][O];215.0803:C([C])(=[C][C]1[c]c2c([C][C]1[N])[c]n[c]2)C(=O)[O];225.136:[c]1[c][c]c2c3c([C][C]([C]([C]=[C][C])c13)[N][C])[c]n2;226.1225:[c]1[c][c]c2c3c([C][C][C]([C]=C([C])[C][O])c13)[c]n2;227.0897:[c]1[c][c]c2c(c([C])[c]n2)c1[C][C]=C([C])C(=O)[O];227.1236:[c]1[c][c]c2c3c([C][C][C]([C]=C([C])[C][O])c13)[c]n2;228.125:C([C])(=[C][C]1c([c])c2c([C][C]1[N][C])[c]n[c]2)[C]=O;229.0971:[c]1[c][c]c2c(c([C])[c]n2)c1[C][C]=C([C])C(=O)[O];230.0991:C([C])(=[C][C]1[c]c2c([C][C]1[N][C])[c]n[c]2)C(=O)[O];243.1491:[c]1[c][c]c2c([c][c]n2)c1[C]([C]=C([C])[C][O])[C][N][C];244.1527:C([C])(=[C][C]1c([c])c2c([C][C]1[N][C])[c]nc2[c])[C][O];254.1168:[c]1[c][c]c2c3c([C][C]([C]([C]=C([C])C(=O)[O])c13)[N])[c]n2;255.1221:[c]1[c][c]c2c3c([C][C]([C]([C]=C([C])C(=O)[O])c13)[N])[c]n2 270.136827816 CNP0319969 C16H18N2O2 42.0333:[C2H5N-H]+;55.0541:[C4H4+2H]+H+;56.0491:[C3H7N-H]+;57.0568:[C3H7N]+;65.0389:[C5H3+H]+H+;77.0383:[C6H3+H]+H+;79.0203:[C5H4O-H]+;80.0487:[C5H5N]+H+;81.0572:[C5H9N-2H]+;82.0646:[C5H9N-H]+;83.0596:[C5H4O+2H]+H+;92.0578:[C6H4N+H]+H+;93.0566:[C6H9N-2H]+;94.0648:[C6H9N-H]+;95.0733:[C6H9N]+;96.0807:[C6H9N]+H+;97.0844:[C6H9N+H]+H+;98.0962:[C6H9N+2H]+H+;99.1:[C5H9N2+H]+H+;103.0536:[C8H4+2H]+H+;104.0497:[C7H5N]+H+;106.0645:[C7H5N+2H]+H+;107.0664:[C7H11N-2H]+;108.0804:[C7H11N-H]+;109.0764:[C6H9N2]+;110.0956:[C7H11N]+H+;111.0549:[C6H6O2]+H+;115.0549:[C9H6]+H+;117.058:[C8H5N+H]+H+;117.0697:[C9H6+2H]+H+;118.0651:[C8H6N+H]+H+;123.0918:[C7H10N2]+H+;124.0756:[C7H9NO]+H+;124.0995:[C7H10N2+H]+H+;125.0793:[C7H9NO+H]+H+;126.0917:[C7H9NO+2H]+H+;127.0945:[C7H11NO+H]+H+;128.052:[C9H7N-H]+;128.0603:[C9H7N-H]+;130.0642:[C9H7N]+H+;131.0687:[C9H7N+H]+H+;132.0798:[C8H10N2-2H]+;133.0755:[C8H10N2-H]+;135.0596:[C8H11NO-2H]+;135.0918:[C8H10N2]+H+;136.0763:[C8H11NO-H]+;137.0707:[C8H8O2]+H+;137.1052:[C8H11N2+H]+H+;143.0818:[C10H8N]+H+;144.0827:[C10H8N+H]+H+;145.0797:[C10H8N+2H]+H+;147.0912:[C9H10N2]+H+;149.1068:[C9H10N2+2H]+H+;151.0861:[C9H9O2+H]+H+;152.0713:[C8H11NO2-H]+;153.0688:[C11H8N-H]+;158.0936:[C10H9N2]+H+;162.0553:[C10H9O2]+H+;163.0865:[C10H9O2+H]+H+;167.0748:[C12H9N]+;168.0815:[C12H9N]+H+;169.1002:[C12H9N+H]+H+;170.0962:[C11H10N2]+;174.1269:[C11H12N2+H]+H+;175.0867:[C11H9O2+H]+H+;176.0701:[C10H10NO2]+;177.074:[C10H10NO2]+H+;178.0753:[C10H12NO2]+;179.0711:[C13H11N-2H]+;180.0896:[C13H11N-H]+;184.1116:[C12H13N2-H]+;185.0966:[C12H13N2]+;186.1268:[C12H13N2]+H+;193.0968:[C14H11N]+;194.0995:[C14H11N]+H+;195.1033:[C14H11N+H]+H+;196.1104:[C14H11N+2H]+H+;198.128:[C13H14N2]+;201.1022:[C13H10O2+2H]+H+;212.1068:[C14H11NO+2H]+H+;213.1034:[C14H13NO+H]+H+;215.0803:[C12H12N2O2-H]+;225.136:[C15H16N2]+H+;226.1225:[C15H14NO+H]+H+;227.0897:[C14H13NO2]+;227.1236:[C15H14NO+2H]+H+;228.125:[C14H14N2O+H]+H+;229.0971:[C14H13NO2+H]+H+;230.0991:[C13H15N2O2-H]+;243.1491:[C15H16N2O+2H]+H+;244.1527:[C15H17N2O+2H]+H+;254.1168:[C15H15N2O2-H]+;255.1221:[C15H15N2O2]+ UHFFFAOYSA TZLYAPAOEFQZDW 909.2592845978502 42.0333_9.1;55.0541_11.4;56.0491_14.9;57.0568_11.4;65.0389_13.8;77.0383_10.4;79.0203_8.7;80.0487_15.3;81.0572_16.2;82.0646_50.9;83.0596_17.4;92.0578_21.8;93.0566_12.7;94.0648_30.9;95.0733_8.5;96.0807_399.6;97.0844_25.4;98.0962_181.6;99.1_10.4;103.0536_49.0;104.0497_16.9;106.0645_59.9;107.0664_12.9;108.0804_116.2;109.0764_59.9;110.0956_9.3;111.0549_23.6;115.0549_18.2;117.058_13.1;117.0697_16.0;118.0651_56.3;123.0918_27.2;124.0756_290.6;124.0995_61.8;125.0793_30.9;126.0917_103.5;127.0945_13.6;128.052_10.9;128.0603_9.8;130.0642_21.8;131.0687_8.7;132.0798_23.6;133.0755_18.0;135.0596_27.2;135.0918_15.1;136.0763_43.6;137.0707_52.7;137.1052_7.8;143.0818_9.4;144.0827_9.6;145.0797_7.6;147.0912_18.0;149.1068_10.4;151.0861_32.7;152.0713_27.2;153.0688_9.1;158.0936_10.7;162.0553_90.8;163.0865_56.3;167.0748_12.2;168.0815_14.9;169.1002_9.6;170.0962_13.4;174.1269_18.0;175.0867_20.0;176.0701_94.5;177.074_8.4;178.0753_11.4;179.0711_12.2;180.0896_58.1;184.1116_38.1;185.0966_7.4;186.1268_21.8;193.0968_999.0;194.0995_65.4;195.1033_16.2;196.1104_7.3;198.128_21.8;201.1022_635.7;212.1068_74.5;213.1034_14.2;215.0803_7.8;225.136_10.5;226.1225_32.7;227.0897_9.1;227.1236_7.3;228.125_70.8;229.0971_563.1;230.0991_85.4;243.1491_653.9;244.1527_94.5;254.1168_87.2;255.1221_13.1 93 126 827 827_CNP0319969 0.0024029747632536894 0.6911894174169904 InChI=1S/C16H18N2O2/c1-16-7-5-14(19)18(16)8-6-11-12-9-10(20-2)3-4-13(12)17-15(11)16/h3-4,9,17H,5-8H2,1-2H3 1570.0;1613.0;1934.0;2141.0;1878.0;1785.0;2284.0;1496.0;1396.0;1396.0;1224.0;1785.0;1639.0;1539.0;1835.0;1439.0;1439.0;1539.0;1639.0;1877.0;1325.0;1977.0;1639.0;1539.0;2141.0;796.0;1439.0;1877.0;1877.0;2077.0;2241.0;796.0;696.0;696.0;796.0;1056.0;1056.0;1256.0;1877.0;1877.0;1877.0;1573.0;1573.0;2077.0;1673.0;2141.0;1113.0;1213.0;1877.0;696.0;1977.0;1325.0;1968.0;1673.0;1773.0;2121.0;2285.0;1877.0;1325.0;1225.0;1225.0;1325.0;1977.0;1877.0;753.0;1772.0;1772.0;1113.0;1213.0;1877.0;1324.0;1224.0;1113.0;1013.0;1113.0;1101.0;1201.0;1324.0;1101.0;753.0;1613.0;1303.0;908.0;1001.0;753.0;653.0;1101.0;1201.0;653.0;753.0;448.0;348.0 2 42.0333:[C]([C])[N];55.0541:[C]([C])[C][C];56.0491:[C]([C][c])[N];65.0389:[C][C][c][c][c];67.0545:[C]([C])[C]([C])[c];77.0383:[c]1[c][c][c][c][c]1;79.0203:[c]([c][c][c])O[C];80.0487:[C]1[C][C][N][C]1[C];81.0572:[C]1[C][C][N][C]1[C];82.0646:[C]1[C][C][N][C]1[C];83.0596:[c][c]c([c])O[C];92.0578:[c]1[c][c][c][c]c1[n];93.0566:[C]1[C][C]N([C])[C]1[C];94.0648:[C]1[C][C]N([C])[C]1[C];95.0498:[C]([C][C]=O)[C]([C])[c];95.0733:[C]1[C][C]N([C])[C]1[C];96.0807:[C]1[C][C]N([C])[C]1[C];97.0844:[C]1[C][C]N([C])[C]1[C];98.0962:[C]1[C][C]N([C])[C]1[C];104.0497:[C][C]c1[c]c([c])n[c]1;105.0449:[c]1[c]c([c][c][c]1)O[C];106.0645:[C][C]c1[c]c([c])n[c]1;107.0664:[C]1[C][C]N([C][C])[C]1[C];108.0804:[C]1[C][C]N([C][C])[C]1[C];109.0764:[C][C][c][c][c][c]O[C];110.0605:[C]1[C]C(N([C])[C]1[C])=O;110.0956:[C]1[C][C]N([C][C])[C]1[C];117.058:[C][C]c1c([c])c([c])n[c]1;118.0651:[C][C]c1c([c])c([c])n[c]1;120.08:[C][C]c1c([c])c([c])n[c]1;123.0918:[C][C][c][c][c]c([c])O[C];124.0756:[C]1[C]C(N([C][C])[C]1[C])=O;125.0793:[C]1[C]C(N([C][C])[C]1[C])=O;126.0917:[C]1[C]C(N([C][C])[C]1[C])=O;127.0945:[C]1[C]C(N([C][C])[C]1[C])=O;128.052:[c]1[c][c][c]c2c([C])[c]nc12;128.0603:[c]1[c][c][c]c2c([C])[c]nc12;130.0642:[c]1[c][c][c]c2c([C])[c]nc12;131.0687:[c]([c])c1c([c])c([C][C])[c]n1;132.0798:[C]1[C]c2[c][c]nc2[C]([C])[N]1;133.0755:[C]1[C]c2[c][c]nc2[C]([C])[N]1;134.0601:[C]1[C]C(N2[C][C][c][c][C]12)=O;135.0596:[C]1[C]C(N2[C][C][c][c][C]12)=O;135.0918:[C]1[C]c2[c][c]nc2[C]([C])[N]1;136.0763:[C]1[C]C(N2[C][C][c][c][C]12)=O;137.0707:[C]1[C]C([N]C1([C])[c]n[c])=O;143.0818:[c]1[c][c][c]c2c([C][C])[c]nc12;144.0827:[c]1[c][c][c]c2c([C][C])[c]nc12;145.0797:[C]1[C]c2[c]c([c])nc2[C]([C])[N]1;146.0597:[c]1[c]c([c]c2[c][c]nc12)O[C];147.0912:[C]1[C]c2[c]c([c])nc2[C]([C])[N]1;148.0728:[C]1[C]C(N2[C][C][c][c]C12[C])=O;149.1068:[C]1[C][C]N2[C][C][c]c(C12[C])[n];151.0861:[C]1[C]C(N2[C][C][c]c([C]12)[n])=O;152.0943:[C]1[C]C(N2[C][C][c]c([C]12)[n])=O;153.1019:[C]1[C]C(N([C])C1([C])c([c])[n])=O;154.1057:[C]1[C]C(N([C][C])C1([C])[c][n])=O;158.0936:[C]1[C]c2c([c])c([c])nc2[C]([C])[N]1;163.0865:[C]1[C]C(N2[C][C][c]c(C12[C])[n])=O;164.0922:[C]1[C]C(N2[C][C][c]c(C12[C])[n])=O;165.1022:[C]1[C]C(N2[C][C][c]c(C12[C])[n])=O;166.1058:[C]1[C]C(N2[C][C][c]c(C12[C])[n])=O;170.0962:[c]([c])c1c([c])c2[C][C][N][C]([C])c2n1;174.1269:[C]([C])C1([C])c2c([C][C][N]1)[c]c([c])n2;175.0867:[c]1[c]c([c]c2c([C][C])[c]nc12)O[C];176.0932:[C]1[C]C(N2[C][C]c3[c][c]nc3[C]12)=O;184.0703:[C]1[C]C(N2[C][C]c3[c]c([c])nc3[C]12)=O;184.1116:[c]1[c][c][c]c2c3[C][C][N][C]([C])c3nc12;185.0966:[c]1[c][c][c]c2c3[C][C][N][C]([C])c3nc12;186.1268:[C]([C])C1([C])c2c([C][C][N]1)c([c])c([c])n2;187.0869:[C]1[C]C(N2[C][C]c3[c][c]nc3C12[C])=O;188.0943:[C]1[C]C(N2[C][C]c3[c][c]nc3C12[C])=O;195.1033:[c]1[c][c][c]c2c3[C][C][N]C([C])([C])c3nc12;196.1104:[c]1[c][c][c]c2c3[C][C][N]C([C])([C])c3nc12;198.128:[c]1[c][c][c]c2c3[C][C][N]C([C])([C])c3nc12;201.1022:[c]1[c]c([c]c2c3[C][C][N][C]c3nc12)O[C];202.1056:[c]1[c]c([c]c2c3[C][C][N][C]c3nc12)O[C];203.1083:[C]1[C]C(N2[C][C]c3[c]c([c])nc3C12[C])=O;212.1068:[c]1[c]c([c]c2c3[C][C][N][C]([C])c3nc12)O[C];213.1034:[c]1[c]c([c]c2c3[C][C][N][C]([C])c3nc12)O[C];215.0803:[C]([C]c1c([c]c([c])O[C])c([c])n[c]1)[N][C]=O;225.136:[c]1[c][c][c]c2c3[C][C]N4[C][C][C]C4([C])c3nc12;226.1225:[c]1[c][c][c]c2c3[C][C]N4C([C][C][C]4c3nc12)=O;227.0897:[c]1[c]c([c]c2[c]c([C]3[C][C]C([N]3)=O)nc12)O[C];227.1236:[c]1[c]c([c]c2c3[C][C][N]C([C])([C])c3nc12)O[C];228.125:[c]1[c]c([c]c2c3[C][C][N]C([C])([C])c3nc12)O[C];229.0971:[c]1[c]c([c]c2[c]c([C]3[C][C]C([N]3)=O)nc12)O[C];230.0991:[c]1[c]c([c]c2[c]c([C]3[C][C]C([N]3)=O)nc12)O[C];243.1491:[c]1[c]c([c]c2c3[C][C][N]C([C])([C][C])c3nc12)O[C];244.1527:[c]1[c]c([c]c2c3[C][C][N]C([C])([C][C])c3nc12)O[C];254.1168:[c]1[c]c([c]c2c3[C][C]N4C([C][C][C]4c3nc12)=O)O[C];255.1221:[c]1[c]c([c]c2c3[C][C]N4C([C][C][C]4c3nc12)=O)O[C] 270.136827816 CNP0371253 C16H18N2O2 42.0333:[C2H4N]+;55.0541:[C4H7]+;56.0491:[C3H4N+H]+H+;65.0389:[C5H5]+;67.0545:[C5H7]+;77.0383:[C6H2+2H]+H+;79.0203:[C5H4O-H]+;80.0487:[C5H7N-H]+;81.0572:[C5H7N]+;82.0646:[C5H7N]+H+;83.0596:[C5H6O]+H+;92.0578:[C6H3N+2H]+H+;93.0566:[C6H9N-2H]+;94.0648:[C6H9N-H]+;95.0498:[C6H7O]+;95.0733:[C6H9N]+;96.0807:[C6H9N]+H+;97.0844:[C6H9N+H]+H+;98.0962:[C6H9N+2H]+H+;104.0497:[C7H6N]+;105.0449:[C7H6O-H]+;106.0645:[C7H6N+H]+H+;107.0664:[C7H11N-2H]+;108.0804:[C7H11N-H]+;109.0764:[C7H8O]+H+;110.0605:[C6H9NO-H]+;110.0956:[C7H11N]+H+;117.058:[C8H7N]+;118.0651:[C8H7N]+H+;120.08:[C8H7N+2H]+H+;123.0918:[C8H9O+H]+H+;124.0756:[C7H11NO-H]+;125.0793:[C7H11NO]+;126.0917:[C7H11NO]+H+;127.0945:[C7H11NO+H]+H+;128.052:[C9H5N]+H+;128.0603:[C9H5N]+H+;130.0642:[C9H5N+2H]+H+;131.0687:[C9H8N]+H+;132.0798:[C8H8N2]+;133.0755:[C8H8N2]+H+;134.0601:[C8H8NO]+;135.0596:[C8H8NO]+H+;135.0918:[C8H8N2+2H]+H+;136.0763:[C8H8NO+H]+H+;137.0707:[C7H8N2O]+H+;143.0818:[C10H7N+H]+H+;144.0827:[C10H7N+2H]+H+;145.0797:[C9H9N2]+;146.0597:[C9H7NO]+H+;147.0912:[C9H9N2+H]+H+;148.0728:[C9H11NO-H]+;149.1068:[C9H12N2]+H+;151.0861:[C8H9N2O+H]+H+;152.0943:[C8H9N2O+2H]+H+;153.1019:[C8H10N2O+2H]+H+;154.1057:[C8H12N2O+H]+H+;158.0936:[C10H10N2]+;163.0865:[C9H12N2O-H]+;164.0922:[C9H12N2O]+;165.1022:[C9H12N2O]+H+;166.1058:[C9H12N2O+H]+H+;170.0962:[C11H11N2-H]+;174.1269:[C11H13N2]+H+;175.0867:[C11H11NO+H]+H+;176.0932:[C10H9N2O+2H]+H+;184.0703:[C11H10N2O-2H]+;184.1116:[C12H10N2+H]+H+;185.0966:[C12H10N2+2H]+H+;186.1268:[C12H14N2]+;187.0869:[C11H12N2O-H]+;188.0943:[C11H12N2O]+;195.1033:[C13H12N2-H]+;196.1104:[C13H12N2]+;198.128:[C13H12N2+H]+H+;201.1022:[C12H11N2O+H]+H+;202.1056:[C12H11N2O+2H]+H+;203.1083:[C12H13N2O+H]+H+;212.1068:[C13H13N2O-H]+;213.1034:[C13H14N2O-H]+;215.0803:[C12H11N2O2]+;225.136:[C15H14N2+2H]+H+;226.1225:[C14H11N2O+2H]+H+;227.0897:[C13H11N2O2]+;227.1236:[C14H16N2O-H]+;228.125:[C14H16N2O]+;229.0971:[C13H11N2O2+H]+H+;230.0991:[C13H11N2O2+2H]+H+;243.1491:[C15H18N2O]+H+;244.1527:[C15H18N2O+H]+H+;254.1168:[C15H15N2O2-H]+;255.1221:[C15H15N2O2]+ UHFFFAOYSA WOQZEKGBHYBBOH 883.6815763968541 42.0333_9.1;55.0541_11.4;56.0491_14.9;65.0389_13.8;67.0545_10.0;77.0383_10.4;79.0203_8.7;80.0487_15.3;81.0572_16.2;82.0646_50.9;83.0596_17.4;92.0578_21.8;93.0566_12.7;94.0648_30.9;95.0498_16.5;95.0733_8.5;96.0807_399.6;97.0844_25.4;98.0962_181.6;104.0497_16.9;105.0449_8.5;106.0645_59.9;107.0664_12.9;108.0804_116.2;109.0764_59.9;110.0605_34.5;110.0956_9.3;117.058_13.1;118.0651_56.3;120.08_8.4;123.0918_27.2;124.0756_290.6;125.0793_30.9;126.0917_103.5;127.0945_13.6;128.052_10.9;128.0603_9.8;130.0642_21.8;131.0687_8.7;132.0798_23.6;133.0755_18.0;134.0601_236.1;135.0596_27.2;135.0918_15.1;136.0763_43.6;137.0707_52.7;143.0818_9.4;144.0827_9.6;145.0797_7.6;146.0597_21.8;147.0912_18.0;148.0728_9.6;149.1068_10.4;151.0861_32.7;152.0943_326.9;153.1019_161.7;154.1057_15.8;158.0936_10.7;163.0865_56.3;164.0922_7.4;165.1022_99.9;166.1058_17.6;170.0962_13.4;174.1269_18.0;175.0867_20.0;176.0932_10.5;184.0703_9.6;184.1116_38.1;185.0966_7.4;186.1268_21.8;187.0869_47.2;188.0943_16.3;195.1033_16.2;196.1104_7.3;198.128_21.8;201.1022_635.7;202.1056_69.0;203.1083_8.0;212.1068_74.5;213.1034_14.2;215.0803_7.8;225.136_10.5;226.1225_32.7;227.0897_9.1;227.1236_7.3;228.125_70.8;229.0971_563.1;230.0991_85.4;243.1491_653.9;244.1527_94.5;254.1168_87.2;255.1221_13.1 92 126 827 827_CNP0371253 0.0024390356837500887 0.6655313561316005 InChI=1S/C13H22N2O2S/c1-3-7-18(16,17)14-9-13-8-12-5-6-15(13)10-11(12)4-2/h2,11-14H,3,5-10H2,1H3 958.0;1349.0;1001.0;1001.0;1044.0;1144.0;1549.0;1001.0;1201.0;1101.0;1101.0;1001.0;1506.0;1101.0;1101.0;1001.0;1001.0;958.0;958.0;1058.0;1158.0;1201.0;753.0;653.0;653.0;1201.0;696.0;1158.0;753.0;1244.0;1144.0;1158.0;1201.0;1175.0;1275.0;1001.0;1375.0;796.0;1275.0;1201.0;1175.0;1001.0;753.0;925.0;958.0;958.0;1549.0;1101.0;1549.0;1275.0;1175.0;1175.0;794.0;894.0;796.0;870.0;272.0;970.0;970.0;372.0;696.0;1375.0;1559.0;448.0;348.0 2 42.0333:[C]([C])[N];55.0541:[C][C][C][C];56.0491:[C]([C])[N][C];57.0568:[C]([C])[N][C];65.0389:C(#[C])[C][C][C];67.0545:C(#[C])[C][C][C];77.0383:C(#[C])[C]([C])[C][C];79.0544:C(#[C])[C]([C])[C][C];80.0487:[C]1[C][C][C][C][N]1;81.0572:[C]1[C][C][C][C][N]1;81.0704:C(#[C])[C]([C])[C][C];82.0646:[C]1[C][C][C][C][N]1;91.0543:C(#[C])[C]([C])[C][C][C];92.0578:C(#[C])[C]([C])[C]([C])[C];93.0566:C(#[C])[C][C][N][C][C];94.0648:C(#[C])[C][C][N][C][C];95.0733:C(#[C])[C][C][N][C][C];96.0807:[C]1[C][C][C][C]([C])[N]1;97.0844:[C]1[C][C][C][C]([C])[N]1;98.0962:[C]1[C][C][C][C]([C])[N]1;99.1:[C]1[C][C][C][C]([C])[N]1;104.0497:C(#[C])[C]1[C][N][C][C][C]1;106.0645:C(#[C])[C]1[C][N][C][C][C]1;107.0664:C(#[C])[C]1[C][N][C][C][C]1;108.0804:C(#[C])[C]1[C][N][C][C][C]1;109.0764:[C]1[C][C][C][C]([C][N])[N]1;110.0956:[C]1[C][C]2[C][C]N1[C][C]2;118.0651:C(#[C])[C]1[C][N][C]([C][C]1)[C];120.08:C(#[C])[C]1[C][N][C][C][C]1[C];123.0918:[C]1[C][C][C][C]([C][N])N1[C];124.0995:[C]1[C][C][C][C]([C][N])N1[C];132.0798:C(#[C])[C]1[C][N][C]([C][C]1[C])[C];133.0755:C(#[C])[C]1[C][N][C]([C][C]1)[C][N];134.0601:[C]([C])[C]S([N][C][C])=O;135.0596:[C]([C])[C]S([N][C][C])=O;135.0918:C(#[C])[C]1[C][N][C]([C][C]1)[C][N];136.0763:[C]([C])[C]S([N][C][C])=O;137.1052:[C]1[C][C]2[C][C]([C][N])N1[C][C]2;146.0597:[C]([C])[C]S([N][C][C][C])=O;147.0912:C(#[C])[C]1[C][N][C]([C][C]1[C])[C][N];148.0728:[C]([C])[C]S([N][C][C][C])=O;149.1068:C(#[C])[C]1[C][N][C]([C][C]1[C])[C][N];162.0553:[C]([C])[C]S([N][C][C][C])(=O)=O;176.0701:[C]1[C][C][C][C]([C][N][S](=O)=O)[N]1;177.074:[C]([C])[C]S([N][C][C]([C])[N])(=O)=O;178.0753:[C]([C])[C]S([N][C][C]([C])[N])(=O)=O;180.0896:[C]([C])[C]S([N][C][C][N][C])(=O)=O;193.0968:[C]([C])[C]S([N][C][C]([C])[N][C])(=O)=O;194.0995:[C]([C])[C]S([N][C][C]([C])[N][C])(=O)=O;201.1022:[C]([C])[C]S([N][C][C]1[C][C][C][C][N]1)=O;202.1056:[C]([C])[C]S([N][C][C]1[C][C][C][C][N]1)=O;203.1083:[C]([C])[C]S([N][C][C]1[C][C][C][C][N]1)=O;212.1068:C(#[C])[C]1[C]N2[C][C][C]1[C][C]2[C][N][S]=O;213.1034:C(#[C])[C]1[C]N2[C][C][C]1[C][C]2[C][N][S]=O;215.0803:[C]1[C][C]2[C][C]([C][N]S([C])(=O)=O)N1[C][C]2;226.1225:C(#[C])[C]1[C]N2[C][C][C]1[C][C]2[C][N]S([C])=O;227.0897:C(#[C])[C]1[C]N2[C][C][C]1[C][C]2[C][N][S](=O)=O;227.1236:C(#[C])[C]1[C]N2[C][C][C]1[C][C]2[C][N]S([C])=O;228.125:[C]([C])[C]S([N][C][C]1[C][C]2[C][C]N1[C][C]2)=O;229.0971:C(#[C])[C]1[C]N2[C][C][C]1[C][C]2[C][N][S](=O)=O;230.0991:[C]1[C][C]2[C][C]([C][N]S([C][C])(=O)=O)N1[C][C]2;243.1491:[C]([C])[C]S([N][C][C]1[C][C]([C])[C](C#[C])[C][N]1)=O;244.1527:[C]([C])[C]S([N][C][C]1[C][C]2[C][C]N1[C][C]2[C])=O;254.1168:C(#[C])[C]1[C]N2[C][C][C]1[C][C]2[C][N]S([C][C])(=O)=O;255.1221:C(#[C])[C]1[C]N2[C][C][C]1[C][C]2[C][N]S([C][C])(=O)=O 270.140198944 CNP0150378 C13H22N2O2S 42.0333:[C2H4N]+;55.0541:[C4H7]+;56.0491:[C3H6N]+;57.0568:[C3H6N]+H+;65.0389:[C5H5]+;67.0545:[C5H5+H]+H+;77.0383:[C6H7-2H]+;79.0544:[C6H7]+;80.0487:[C5H8N-2H]+;81.0572:[C5H8N-H]+;81.0704:[C6H7+H]+H+;82.0646:[C5H8N]+;91.0543:[C7H9-2H]+;92.0578:[C7H9-H]+;93.0566:[C6H8N-H]+;94.0648:[C6H8N]+;95.0733:[C6H8N]+H+;96.0807:[C6H10N]+;97.0844:[C6H10N]+H+;98.0962:[C6H10N+H]+H+;99.1:[C6H10N+2H]+H+;104.0497:[C7H8N-2H]+;106.0645:[C7H9N-H]+;107.0664:[C7H9N]+;108.0804:[C7H9N]+H+;109.0764:[C6H11N2-2H]+;110.0956:[C7H11N]+H+;118.0651:[C8H10N-2H]+;120.08:[C8H11N-H]+;123.0918:[C7H13N2-2H]+;124.0995:[C7H13N2-H]+;132.0798:[C9H12N-2H]+;133.0755:[C8H11N2-2H]+;134.0601:[C5H11NOS]+H+;135.0596:[C5H11NOS+H]+H+;135.0918:[C8H11N2]+;136.0763:[C5H11NOS+2H]+H+;137.1052:[C8H14N2-H]+;146.0597:[C6H13NOS-H]+;147.0912:[C9H13N2-2H]+;148.0728:[C6H13NOS]+H+;149.1068:[C9H13N2]+;162.0553:[C6H13NO2S-H]+;176.0701:[C6H11N2O2S]+H+;177.074:[C6H13N2O2S]+;178.0753:[C6H13N2O2S]+H+;180.0896:[C6H13N2O2S+2H]+H+;193.0968:[C7H15N2O2S+H]+H+;194.0995:[C7H15N2O2S+2H]+H+;201.1022:[C9H18N2OS-H]+;202.1056:[C9H18N2OS]+;203.1083:[C9H18N2OS]+H+;212.1068:[C10H15N2OS]+H+;213.1034:[C10H15N2OS+H]+H+;215.0803:[C9H16N2O2S-H]+;226.1225:[C11H17N2OS]+H+;227.0897:[C10H15N2O2S]+;227.1236:[C11H17N2OS+H]+H+;228.125:[C11H21N2OS-H]+;229.0971:[C10H15N2O2S+H]+H+;230.0991:[C10H18N2O2S]+;243.1491:[C12H20N2OS+2H]+H+;244.1527:[C12H21N2OS+2H]+H+;254.1168:[C12H19N2O2S-H]+;255.1221:[C12H19N2O2S]+ UHFFFAOYSA IBDUPQKKOYRKLK 850.8778970108291 42.0333_9.1;55.0541_11.4;56.0491_14.9;57.0568_11.4;65.0389_13.8;67.0545_10.0;77.0383_10.4;79.0544_9.3;80.0487_15.3;81.0572_16.2;81.0704_8.9;82.0646_50.9;91.0543_435.9;92.0578_21.8;93.0566_12.7;94.0648_30.9;95.0733_8.5;96.0807_399.6;97.0844_25.4;98.0962_181.6;99.1_10.4;104.0497_16.9;106.0645_59.9;107.0664_12.9;108.0804_116.2;109.0764_59.9;110.0956_9.3;118.0651_56.3;120.08_8.4;123.0918_27.2;124.0995_61.8;132.0798_23.6;133.0755_18.0;134.0601_236.1;135.0596_27.2;135.0918_15.1;136.0763_43.6;137.1052_7.8;146.0597_21.8;147.0912_18.0;148.0728_9.6;149.1068_10.4;162.0553_90.8;176.0701_94.5;177.074_8.4;178.0753_11.4;180.0896_58.1;193.0968_999.0;194.0995_65.4;201.1022_635.7;202.1056_69.0;203.1083_8.0;212.1068_74.5;213.1034_14.2;215.0803_7.8;226.1225_32.7;227.0897_9.1;227.1236_7.3;228.125_70.8;229.0971_563.1;230.0991_85.4;243.1491_653.9;244.1527_94.5;254.1168_87.2;255.1221_13.1 65 126 827 827_CNP0150378 0.0022864532743762274 0.6625806763154116 InChI=1S/C16H18N2O2/c1-18-7-10(8-19)16(20)15-11-3-2-4-12-14(11)9(6-17-12)5-13(15)18/h2-4,6,13,15,17,19-20H,5,7-8H2,1H3 753.0;1265.0;1365.0;1920.0;2285.0;2284.0;1978.0;1878.0;1878.0;1672.0;1977.0;2021.0;1978.0;1921.0;1921.0;1878.0;1158.0;1877.0;1977.0;2284.0;2021.0;1044.0;1406.0;653.0;796.0;753.0;1877.0;1044.0;1144.0;1244.0;1656.0;796.0;796.0;696.0;796.0;1977.0;1877.0;2285.0;1256.0;1920.0;1156.0;1877.0;1449.0;1549.0;1877.0;2141.0;1877.0;2341.0;2020.0;1877.0;1977.0;1977.0;1877.0;2185.0;2185.0;1877.0;2021.0;1377.0;1477.0;2021.0;958.0;1920.0;1878.0;1921.0;1978.0;2021.0;1977.0;1877.0;917.0;653.0;653.0;753.0;2141.0;2141.0;2285.0;1277.0;1277.0;696.0;1422.0;1672.0;1772.0;1017.0;917.0;1629.0;1520.0;753.0;653.0;853.0;960.0;753.0;1324.0;1060.0;405.0;305.0 2 42.0333:[N]([C])[C];56.0491:[C][C][N][C];57.0568:[C][C][N][C];65.0389:[c]([c][c])[c][C];77.0383:[c]([c])[c][c][c][c];79.0203:[c]([c])[c][C][C][O];80.0487:[c]([C][C][N][C])[c];81.0572:[c]([C][C][N][C])[c];82.0646:[c]([C][C][N][C])[c];92.0578:[c]([c])c1[c][c][c]n1;93.0566:c1([C][C])[c]n[c][c]1;94.0648:[c]([C][C]N([C])[C])[c];95.0498:[c]([C][C][N][C])[c][n];95.0733:[c]([C][C]N([C])[C])[c];96.0807:[c]([C][C]N([C])[C])[c];97.0844:[c]([C][C][N][C])[c][n];103.0536:C([C][N])([C][O])=[C][O];104.0497:c1([C][C])[c]nc([c])[c]1;106.0645:c1([C][C])[c]nc([c])[c]1;107.0664:[c][c][c][c]n[c][c][C];109.0764:[c]([C][C]N([C])[C])[c][n];110.0605:[C]=1[C]N([C])[C][C]C1[O];111.0549:C([C])([C][O])=C([C][C])[O];115.0549:C([C][N][C])([C][O])=[C][O];117.058:[c]1[c][c]c2c([c][c]n2)[c]1;117.0697:C([C][N][C])([C][O])=[C][O];118.0651:[c]([c])c1[c]c([C][C])[c]n1;124.0756:[C]=1[C]N([C])[C]([C])[C]C1[O];125.0793:[C]=1[C]N([C])[C]([C])[C]C1[O];126.0917:[C]=1[C]N([C])[C]([C])[C]C1[O];127.0945:[C]([C]N([C])[C]([C])[C])[C][O];128.052:[c]1[c][c]c2c(c([C])[c]n2)[c]1;128.0603:[c]1[c][c]c2c(c([C])[c]n2)[c]1;130.0642:[c]1[c][c]c2c(c([C])[c]n2)[c]1;131.0687:[c]1[c][c]c2c(c([C])[c]n2)[c]1;132.0798:c1([C][C][N][C])[c]nc([c])[c]1;133.0755:c1([C][C][N][C])[c]nc([c])[c]1;134.0601:[c]1[c][c]c([c]c1[C][C][O])[n];135.0596:C=1([C]N([C])[C]([C])[C]C1[O])[C];135.0918:c1([C][C]N([C])[C])[c]n[c][c]1;136.0763:C=1([C]N([C])[C]([C])[C]C1[O])[C];137.0707:[c]([c])[c][C]C(=C([C])[C][O])[O];143.0818:[c]1[c][c]c2c([c][c]n2)c1[C][C];144.0827:[c]1[c][c]c2c([c][c]n2)c1[C][C];145.0797:c12[C][C]([C][c]c1[c]n[c]2)[N][C];146.0597:c12[C][C][C]([c]c1[c]n[c]2)[C][O];147.0912:[c]([c])c1[c]c([C][C][N][C])[c]n1;148.0728:c12[C][C][C]([c]c1[c]n[c]2)[C][O];149.1068:c1([C][C]N([C])[C])[c]nc([c])[c]1;151.0861:[c]([c][c])[c][C]C(=C([C])[C][O])[O];152.0713:C([C][N][C])([C][O])=C([C][c][c])[O];152.0943:[c]([c][c])[c][C]C(=C([C])[C][O])[O];153.0688:C([C][N][C])([C][O])=C([C][c][c])[O];153.1019:[c]([C][C]N([C])[C][C][C][O])[c][n];154.1057:[c]([C][C]N([C])[C][C][C][O])[c][n];158.0936:c12[C][C]([C]c([c])c1[c]n[c]2)[N][C];162.0553:[c]1[c][c][c][c]c1[C]C(=[C][C][O])[O];167.0748:[c]1[c][c]c2c3c([C][C][C](c13)[C])[c]n2;168.0815:[c]1[c][c]c2c3c([C][C][C](c13)[C])[c]n2;169.1002:[c]([C][C]N([C])[C]C([C][O])=[C][O])[c];170.0962:[c]1[c][c]c2c3c([C][C]([C]c13)[N])[c]n2;174.1269:[c][c][c]c1[c]c([C][C]N([C])[C])[c]n1;175.0867:[c]1[c][c][c][c]c1[C]C(=C([C])[C][O])[O];176.0701:[c]1[c][c]c([c]c1[C]C(=[C][C][O])[O])[n];176.0932:[c]1[c][c][c][c]c1[C]C(=C([C])[C][O])[O];177.074:[c]1[c][c]c([c]c1[C]C(=[C][C][O])[O])[n];178.0753:[c]([c][c])[c][C]C(=C([C][N][C])[C][O])[O];180.0896:[c]([c][c])[c][C]C(=C([C][N][C])[C][O])[O];184.0703:[c]1[c][c]c2c3c([C][C][C](c13)[C][O])[c]n2;184.1116:[c]1[c][c]c2c3c([C][C]([C]c13)[N][C])[c]n2;185.0966:[c]1[c][c]c2c3c([C][C]([C]c13)[N][C])[c]n2;186.1268:[c]1[c][c]c2c3c([C][C]([C]c13)[N][C])[c]n2;187.0869:c12[C][C]([C](c([c])c1[c]n[c]2)[C][O])[N][C];188.0943:c12[C][C]([C](c([c])c1[c]n[c]2)[C][O])[N][C];194.0995:[c]([C][C]1[C]C(=C([C]N1[C])[C][O])[O])[c][n];195.1033:[c]1[c][c]c2c3c([C][C]([C](c13)[C])[N][C])[c]n2;196.1104:[c]1[c][c]c2c3c([C][C]([C](c13)[C])[N][C])[c]n2;198.128:[c]1[c][c]c2c3c([C][C]([C]c13)N([C])[C])[c]n2;201.1022:[c]1[c][c]c2c3c([C][C]([C](c13)[C][O])[N])[c]n2;202.1056:c12[C][C]3[C]([c]c1[c]n[c]2)C(=[C][C]N3[C])[O];203.1083:c12[C][C]3[C]([c]c1[c]n[c]2)C(=[C][C]N3[C])[O];212.1068:[c]1[c][c]c2c3c([C][C]([C](c13)[C][O])[N][C])[c]n2;213.1034:[c]1[c][c]c2c3c([C][C]([C](c13)[C][O])[N][C])[c]n2;215.0803:c12[C][C]3[C]([c]c1[c]n[c]2)C(=C([C][N]3)[C][O])[O];225.136:[c]1[c][c]c2c3c([C][C]([C]c13)N([C])[C][C][C])[c]n2;226.1225:[c]1[c][c]c2c3c([C][C]4[C](c13)C(=[C][C][N]4)[O])[c]n2;227.0897:[c]1[c][c]c2c3c([C][C][C](c13)C(=[C][C][O])[O])[c]n2;227.1236:[c]1[c][c]c2c3c([C][C]4[C](c13)C(=[C][C][N]4)[O])[c]n2;228.125:[c]1[c][c]c2c3c([C][C]([C](c13)[C][O])N([C])[C])[c]n2;229.0971:[c]1[c][c]c2c3c([C][C][C](c13)C(=[C][C][O])[O])[c]n2;230.0991:c12[C][C]3[C]([c]c1[c]n[c]2)C(=C([C]N3[C])[C][O])[O];243.1491:[c]1[c][c]c2c3c([C][C]([C]c13)N([C])[C][C][C][O])[c]n2;254.1168:[c]1[c][c]c2c3c([C][C]4[C](c13)C(=C([C][N]4)[C][O])[O])[c]n2;255.1221:[c]1[c][c]c2c3c([C][C]4[C](c13)C(=C([C][N]4)[C][O])[O])[c]n2 270.136827816 CNP0206306 C16H18N2O2 42.0333:[C2H5N-H]+;56.0491:[C3H5N]+H+;57.0568:[C3H5N+H]+H+;65.0389:[C5H4]+H+;77.0383:[C6H3+H]+H+;79.0203:[C5H4O-H]+;80.0487:[C5H7N-H]+;81.0572:[C5H7N]+;82.0646:[C5H7N]+H+;92.0578:[C6H4N+H]+H+;93.0566:[C6H5N+H]+H+;94.0648:[C6H9N-H]+;95.0498:[C5H8N2-H]+;95.0733:[C6H9N]+;96.0807:[C6H9N]+H+;97.0844:[C5H8N2]+H+;103.0536:[C4H6NO2+2H]+H+;104.0497:[C7H6N]+;106.0645:[C7H6N+H]+H+;107.0664:[C7H7N+H]+H+;109.0764:[C6H10N2-H]+;110.0605:[C6H8NO]+;111.0549:[C6H8O2-H]+;115.0549:[C5H9NO2]+;117.058:[C8H5N+H]+H+;117.0697:[C5H9NO2+H]+H+;118.0651:[C8H7N]+H+;124.0756:[C7H9NO]+H+;125.0793:[C7H9NO+H]+H+;126.0917:[C7H9NO+2H]+H+;127.0945:[C7H12NO]+H+;128.052:[C9H7N-H]+;128.0603:[C9H7N-H]+;130.0642:[C9H7N]+H+;131.0687:[C9H7N+H]+H+;132.0798:[C8H9N2-H]+;133.0755:[C8H9N2]+;134.0601:[C8H6NO+H]+H+;135.0596:[C8H11NO-2H]+;135.0918:[C8H10N2]+H+;136.0763:[C8H11NO-H]+;137.0707:[C8H9O2]+;143.0818:[C10H7N+H]+H+;144.0827:[C10H7N+2H]+H+;145.0797:[C9H9N2]+;146.0597:[C9H7NO]+H+;147.0912:[C9H10N2]+H+;148.0728:[C9H7NO+2H]+H+;149.1068:[C9H11N2+H]+H+;151.0861:[C9H10O2]+H+;152.0713:[C8H11NO2-H]+;152.0943:[C9H10O2+H]+H+;153.0688:[C8H11NO2]+;153.1019:[C8H13N2O]+;154.1057:[C8H13N2O]+H+;158.0936:[C10H10N2]+;162.0553:[C10H8O2+H]+H+;167.0748:[C12H7N+H]+H+;168.0815:[C12H7N+2H]+H+;169.1002:[C9H13NO2+H]+H+;170.0962:[C11H9N2]+H+;174.1269:[C11H13N2]+H+;175.0867:[C11H10O2]+H+;176.0701:[C10H9NO2]+H+;176.0932:[C11H10O2+H]+H+;177.074:[C10H9NO2+H]+H+;178.0753:[C10H13NO2-H]+;180.0896:[C10H13NO2]+H+;184.0703:[C12H10NO]+;184.1116:[C12H12N2]+;185.0966:[C12H12N2]+H+;186.1268:[C12H12N2+H]+H+;187.0869:[C11H11N2O]+;188.0943:[C11H11N2O]+H+;194.0995:[C10H15N2O2-H]+;195.1033:[C13H11N2]+;196.1104:[C13H11N2]+H+;198.128:[C13H14N2]+;201.1022:[C12H10N2O+2H]+H+;202.1056:[C12H12N2O+H]+H+;203.1083:[C12H12N2O+2H]+H+;212.1068:[C13H13N2O-H]+;213.1034:[C13H13N2O]+;215.0803:[C12H12N2O2-H]+;225.136:[C15H14N2+2H]+H+;226.1225:[C14H12N2O+H]+H+;227.0897:[C14H13NO2]+;227.1236:[C14H12N2O+2H]+H+;228.125:[C14H15N2O]+H+;229.0971:[C14H13NO2+H]+H+;230.0991:[C13H15N2O2-H]+;243.1491:[C15H17N2O+H]+H+;254.1168:[C15H15N2O2-H]+;255.1221:[C15H15N2O2]+ UHFFFAOYSA VKTQBNRQJYBKMU 847.1054703420928 42.0333_9.1;56.0491_14.9;57.0568_11.4;65.0389_13.8;77.0383_10.4;79.0203_8.7;80.0487_15.3;81.0572_16.2;82.0646_50.9;92.0578_21.8;93.0566_12.7;94.0648_30.9;95.0498_16.5;95.0733_8.5;96.0807_399.6;97.0844_25.4;103.0536_49.0;104.0497_16.9;106.0645_59.9;107.0664_12.9;109.0764_59.9;110.0605_34.5;111.0549_23.6;115.0549_18.2;117.058_13.1;117.0697_16.0;118.0651_56.3;124.0756_290.6;125.0793_30.9;126.0917_103.5;127.0945_13.6;128.052_10.9;128.0603_9.8;130.0642_21.8;131.0687_8.7;132.0798_23.6;133.0755_18.0;134.0601_236.1;135.0596_27.2;135.0918_15.1;136.0763_43.6;137.0707_52.7;143.0818_9.4;144.0827_9.6;145.0797_7.6;146.0597_21.8;147.0912_18.0;148.0728_9.6;149.1068_10.4;151.0861_32.7;152.0713_27.2;152.0943_326.9;153.0688_9.1;153.1019_161.7;154.1057_15.8;158.0936_10.7;162.0553_90.8;167.0748_12.2;168.0815_14.9;169.1002_9.6;170.0962_13.4;174.1269_18.0;175.0867_20.0;176.0701_94.5;176.0932_10.5;177.074_8.4;178.0753_11.4;180.0896_58.1;184.0703_9.6;184.1116_38.1;185.0966_7.4;186.1268_21.8;187.0869_47.2;188.0943_16.3;194.0995_65.4;195.1033_16.2;196.1104_7.3;198.128_21.8;201.1022_635.7;202.1056_69.0;203.1083_8.0;212.1068_74.5;213.1034_14.2;215.0803_7.8;225.136_10.5;226.1225_32.7;227.0897_9.1;227.1236_7.3;228.125_70.8;229.0971_563.1;230.0991_85.4;243.1491_653.9;254.1168_87.2;255.1221_13.1 94 126 827 827_CNP0206306 0.0023352246929497153 0.6538969383527173 InChI=1S/C15H23ClO2/c1-10-7-11(17)8-13(2,3)15(10)6-5-14(4,18)12(16)9-15/h7,12,18H,5-6,8-9H2,1-4H3 796.0;1539.0;1439.0;1856.0;1492.0;696.0;1592.0;1156.0;1256.0;1044.0;1056.0;1156.0;796.0;696.0;1156.0;1256.0;1244.0;696.0;696.0;796.0;696.0;696.0;1756.0;696.0;1244.0;796.0;796.0;1492.0;1056.0;1056.0;1856.0;1060.0;1244.0;1044.0;1056.0;1056.0;1156.0;696.0;696.0;1520.0;1420.0;1320.0;796.0;696.0;696.0;696.0;696.0;696.0;898.0;798.0;698.0;1056.0;696.0;796.0;696.0;1256.0;696.0;696.0;696.0;696.0;796.0;448.0;348.0 2 55.0541:[C]([C])([C])[C];65.0389:[C]([C])=[C][C][C];67.0545:[C]([C])=[C][C][C];79.0544:[C]([C])[C][C]([C])[C];81.0704:[C]([C])([C])[C]([C])[C];83.0596:[C]([C])=[C]C([C])=O;92.0578:C([C])(=[C])[C][C]([C])[C];104.0497:[C]([C])([C]([C])[C])Cl;105.0449:[C]([C])([C]([C])[C])Cl;109.0764:[C]=[C]C([C][C]([C])[C])=O;117.058:[C][C][C]([C])[C]([C])Cl;118.0651:[C][C][C]([C])[C]([C])Cl;123.0918:[C]([C])=[C]C([C][C]([C])[C])=O;124.0995:[C]([C])=[C]C([C][C]([C])[C])=O;130.0642:[C]1[C][C]([C])[C]([C][C]1)Cl;131.0687:[C]1[C][C]([C])[C]([C][C]1)Cl;133.0755:[C]1=[C]C([C]C([C])([C])[C]1[C])=O;134.0601:[C][C]C([C])([C]([C])Cl)[O];135.0596:[C][C]C([C])([C]([C])Cl)[O];135.0918:C1([C])=[C]C([C]C([C])([C])[C]1)=O;136.0763:C1([C])=[C]C([C]C([C])([C])[C]1)=O;137.1052:C1([C])=[C]C([C]C([C])([C])[C]1)=O;145.0797:[C]([C])[C]([C][C]Cl)[C]([C])[C];146.0597:[C]1[C]C([C])([C]([C][C]1)Cl)[O];147.0912:[C]([C])[C]1[C]=[C]C([C]C1([C])[C])=O;148.0728:[C]1[C]C([C])([C]([C][C]1)Cl)[O];149.1068:C1([C])=[C]C([C]C([C])([C])[C]1[C])=O;158.0936:C([C])(=[C])[C]([C][C]Cl)[C]([C])[C];168.0815:[C]1[C][C]([C])[C]([C][C]1C([C])=[C])Cl;170.0962:[C]1[C][C]([C])[C]([C][C]1[C]([C])[C])Cl;174.1269:[C]([C])C([C][C]Cl)([C][C])[C]([C])[C];175.0867:[C]1[C]C([C])([C]([C][C]1[C][C])Cl)[O];176.0932:[C]1[C]C([C])([C]([C][C]1[C][C])Cl)[O];184.0703:[C]1=[C]C([C]C([C])([C])[C]1[C][C]Cl)=O;184.1116:[C]1[C][C]([C])[C]([C][C]1C([C])([C])[C])Cl;185.0966:[C]1[C][C]([C])[C]([C][C]1C([C])([C])[C])Cl;186.1268:[C]1[C][C]([C])[C]([C][C]1C([C])([C])[C])Cl;187.0869:[C]1[C]C([C])([C]([C][C]1C([C])=[C])Cl)[O];188.0943:[C]1[C]C([C])([C]([C][C]1[C]([C])[C])Cl)[O];195.1033:[C]1[C][C]([C])[C]([C]C1([C][C])[C]([C])[C])Cl;196.1104:[C]1[C][C]([C])[C]([C]C1([C][C])[C]([C])[C])Cl;198.128:[C]1[C][C]([C])[C]([C]C1([C][C])[C]([C])[C])Cl;201.1022:[C]1[C]C([C])([C]([C][C]1C([C])([C])[C])Cl)[O];202.1056:[C]1[C]C([C])([C]([C][C]1C([C])([C])[C])Cl)[O];203.1083:[C]1[C]C([C])([C]([C][C]1C([C])([C])[C])Cl)[O];212.1068:C1([C])=[C]C([C]C([C])([C])C1([C])[C][C]Cl)=O;213.1034:C1([C])=[C]C([C]C([C])([C])C1([C])[C][C]Cl)=O;215.0803:[C]1[C]C([C])([C]([C][C]1C([C])=[C][C]=O)Cl)[O];215.1546:[C]1[C][C]([C])[C][C]C12C([C])=[C]C([C]C2([C])[C])=O;216.159:[C]1[C][C]([C])[C][C]C12C([C])=[C]C([C]C2([C])[C])=O;217.1595:[C]1[C][C]([C])[C][C]C12C([C])=[C]C([C]C2([C])[C])=O;225.136:[C]1[C][C]([C])[C]([C]C1(C([C])=[C])C([C])([C])[C])Cl;226.1225:[C]([C])C1([C][C]Cl)C([C])=[C]C([C]C1([C])[C])=O;227.0897:[C]1[C]C([C])([C]([C][C]1C([C])=[C]C([C])=O)Cl)[O];227.1236:[C]([C])C1([C][C]Cl)C([C])=[C]C([C]C1([C])[C])=O;227.1547:[C]1[C][C]([C])[C]([C]C1(C([C])=[C])C([C])([C])[C])Cl;228.125:[C]1[C]C([C])([C]([C]C1(C([C])=[C])[C]([C])[C])Cl)[O];229.0971:[C]1[C]C([C])([C]([C][C]1C([C])=[C]C([C])=O)Cl)[O];230.0991:[C]1[C]C([C])([C]([C][C]1C([C])([C])[C][C]=O)Cl)[O];243.1491:[C]1[C]C([C])([C]([C]C1(C([C])=[C])C([C])([C])[C])Cl)[O];244.1527:[C]1[C]C([C])([C]([C]C1(C([C])=[C])C([C])([C])[C])Cl)[O];254.1168:[C]1[C]C([C])([C]([C]C12[C]=[C]C([C]C2([C])[C])=O)Cl)[O];255.1221:[C]1[C]C([C])([C]([C]C12[C]=[C]C([C]C2([C])[C])=O)Cl)[O] 270.138657656 CNP0205226 C15H23ClO2 55.0541:[C4H8-H]+;65.0389:[C5H6-H]+;67.0545:[C5H6]+H+;79.0544:[C6H9-2H]+;81.0704:[C6H10-H]+;83.0596:[C5H6O]+H+;92.0578:[C7H10-2H]+;104.0497:[C5H7Cl+H]+H+;105.0449:[C5H7Cl+2H]+H+;109.0764:[C7H9O]+;117.058:[C6H9Cl]+H+;118.0651:[C6H9Cl+H]+H+;123.0918:[C8H12O-H]+;124.0995:[C8H12O]+;130.0642:[C7H9Cl+H]+H+;131.0687:[C7H9Cl+2H]+H+;133.0755:[C9H11O-2H]+;134.0601:[C6H11ClO]+;135.0596:[C6H11ClO]+H+;135.0918:[C9H12O-H]+;136.0763:[C9H12O]+;137.1052:[C9H12O]+H+;145.0797:[C8H12Cl+H]+H+;146.0597:[C7H11ClO]+;147.0912:[C10H13O-2H]+;148.0728:[C7H11ClO+H]+H+;149.1068:[C10H14O-H]+;158.0936:[C9H13Cl+H]+H+;168.0815:[C10H13Cl]+;170.0962:[C10H15Cl]+;174.1269:[C10H16Cl+2H]+H+;175.0867:[C9H14ClO+H]+H+;176.0932:[C9H14ClO+2H]+H+;184.0703:[C10H12ClO]+H+;184.1116:[C11H17Cl]+;185.0966:[C11H17Cl]+H+;186.1268:[C11H17Cl+H]+H+;187.0869:[C10H15ClO]+H+;188.0943:[C10H17ClO]+;195.1033:[C12H18Cl-2H]+;196.1104:[C12H18Cl-H]+;198.128:[C12H18Cl]+H+;201.1022:[C11H19ClO-H]+;202.1056:[C11H19ClO]+;203.1083:[C11H19ClO]+H+;212.1068:[C12H17ClO]+;213.1034:[C12H17ClO]+H+;215.0803:[C11H15ClO2]+H+;215.1546:[C15H21O-2H]+;216.159:[C15H21O-H]+;217.1595:[C15H21O]+;225.136:[C14H21Cl]+H+;226.1225:[C13H19ClO]+;227.0897:[C12H17ClO2-H]+;227.1236:[C13H19ClO]+H+;227.1547:[C14H21Cl+2H]+H+;228.125:[C13H21ClO]+;229.0971:[C12H17ClO2]+H+;230.0991:[C12H19ClO2]+;243.1491:[C14H23ClO]+H+;244.1527:[C14H23ClO+H]+H+;254.1168:[C14H20ClO2-H]+;255.1221:[C14H20ClO2]+ UHFFFAOYSA FFJGHAJGNCTETN 836.003362788757 55.0541_11.4;65.0389_13.8;67.0545_10.0;79.0544_9.3;81.0704_8.9;83.0596_17.4;92.0578_21.8;104.0497_16.9;105.0449_8.5;109.0764_59.9;117.058_13.1;118.0651_56.3;123.0918_27.2;124.0995_61.8;130.0642_21.8;131.0687_8.7;133.0755_18.0;134.0601_236.1;135.0596_27.2;135.0918_15.1;136.0763_43.6;137.1052_7.8;145.0797_7.6;146.0597_21.8;147.0912_18.0;148.0728_9.6;149.1068_10.4;158.0936_10.7;168.0815_14.9;170.0962_13.4;174.1269_18.0;175.0867_20.0;176.0932_10.5;184.0703_9.6;184.1116_38.1;185.0966_7.4;186.1268_21.8;187.0869_47.2;188.0943_16.3;195.1033_16.2;196.1104_7.3;198.128_21.8;201.1022_635.7;202.1056_69.0;203.1083_8.0;212.1068_74.5;213.1034_14.2;215.0803_7.8;215.1546_65.4;216.159_13.8;217.1595_8.2;225.136_10.5;226.1225_32.7;227.0897_9.1;227.1236_7.3;227.1547_8.7;228.125_70.8;229.0971_563.1;230.0991_85.4;243.1491_653.9;244.1527_94.5;254.1168_87.2;255.1221_13.1 63 126 827 827_CNP0205226 0.0022522082745998983 0.646888635830725 InChI=1S/C15H23ClO2/c1-12(2)7-10(17)8-14(4)15(12)6-5-13(3,18-14)11(16)9-15/h11H,5-9H2,1-4H3 796.0;1492.0;1492.0;796.0;1492.0;1404.0;1504.0;1492.0;1492.0;1392.0;1404.0;1492.0;1392.0;1392.0;1392.0;1492.0;1404.0;1504.0;1234.0;1134.0;1034.0;1392.0;1392.0;1492.0;1234.0;1604.0;1504.0;1504.0;1404.0;1392.0;1392.0;1492.0;1504.0;1616.0;1416.0;1392.0;1492.0;1492.0;1504.0;1404.0;1404.0;696.0;796.0;1616.0;1416.0;1144.0;1244.0;1504.0;1144.0;796.0;696.0;1616.0;1258.0;1516.0;1144.0;796.0;796.0;1416.0;696.0;696.0;796.0;696.0;796.0;448.0;348.0 2 55.0541:[C]([C])([C])[C];67.0545:[C]([C])([C])[C][C];81.0704:C([C])([C])([C])[C][C];83.0596:[C]([C][C]([C])[C])=O;95.0498:[C]([C]C([C])([C])[C])=O;104.0497:[C]([C])([C]([C])[C])Cl;105.0449:[C]([C])([C]([C])[C])Cl;109.0764:[C]([C]C([C])([C])[C][C])=O;111.0549:[C]([C][C]([C])O[C][C])=O;117.058:[C]([C][C][C]([C])[C])Cl;118.0651:[C][C][C]([C])[C]([C])Cl;123.0918:[C]([C]C([C])([C])[C]([C])[C])=O;124.0995:[C]([C]C([C])([C])[C]([C])[C])=O;130.0642:[C]([C][C]([C])[C]([C])[C])Cl;131.0687:[C]([C][C]([C])[C]([C])[C])Cl;132.0798:[C]([C][C]([C])[C]([C])[C])Cl;134.0601:[C][C]C([C])([C]([C])Cl)[O];135.0596:[C][C]C([C])([C]([C])Cl)[O];135.0918:[C]1[C]C2([C])[C][C][C]1[C]([C])O2;136.0763:[C]1[C]C2([C])[C][C][C]1[C]([C])O2;137.1052:[C]1[C]C2([C])[C][C][C]1[C]([C])O2;145.0797:[C]([C][C]([C])C([C])([C])[C])Cl;146.0597:C([C])([C])([C]Cl)O[C]([C])[C];148.0728:C([C])([C])([C]Cl)O[C]([C])[C];149.1068:[C]1[C]C2([C])[C][C][C]1C([C])([C])O2;151.0861:C1([C]C([C])([C])[C]C([C])([C]1)[O])=O;152.0713:C1([C]C([C])([C])[C]C([C])([C]1)[O])=O;152.0943:C1([C]C([C])([C])[C]C([C])([C]1)[O])=O;153.1019:C1([C]C([C])([C])[C]C([C])([C]1)[O])=O;154.1057:[C][C][C]([C])O[C]([C])[C]C([C])=O;158.0936:[C]([C])[C]([C][C]Cl)C([C])([C])[C];162.0553:[C]([C][C]([C])O[C]([C])[C]Cl)=O;166.1058:[C]([C]C([C])([C]([C])C([C])([C])[C])[O])=O;168.0815:[C]1[C][C]([C])[C]([C][C]1[C]([C])[C])Cl;170.0962:[C]1[C][C]([C])[C]([C][C]1[C]([C])[C])Cl;175.0867:[C][C]C([C])([C]([C])Cl)O[C]([C])[C];176.0701:[C]([C][C]([C])OC([C])([C])[C]Cl)=O;176.0932:[C][C]C([C])([C]([C])Cl)O[C]([C])[C];184.1116:[C]([C][C]([C])C([C])([C])[C])([C]([C])[C])Cl;185.0966:[C]([C][C]([C])C([C])([C])[C])([C]([C])[C])Cl;186.1268:[C]([C][C]([C])C([C])([C])[C])([C]([C])[C])Cl;187.0869:[C]1[C]C2([C])[C]([C][C]1C([C])([C])O2)Cl;188.0943:[C]1[C]C2([C])[C]([C][C]1C([C])([C])O2)Cl;196.1104:[C]1[C][C]([C])[C]([C]C1([C]([C])[C])[C][C])Cl;198.128:[C]1[C][C]([C])[C]([C]C1([C]([C])[C])[C][C])Cl;201.1022:[C]1[C]C2([C])[C]([C]C1([C][C])[C]([C])O2)Cl;202.1056:[C]1[C]C2([C])[C]([C]C1([C][C])[C]([C])O2)Cl;203.1083:[C]([C][C]([C])C([C])([C])[C])(C([C])([C])[O])Cl;212.1068:[C]1[C]C2([C])[C]([C]C1([C]([C])[C])[C]([C])O2)Cl;213.1034:[C]1[C]C2([C])[C]([C]C1([C]([C])[C])[C]([C])O2)Cl;215.0803:[C]1[C]C2([C])[C]([C][C]1C([C])([C][C]=O)O2)Cl;215.1546:[C]1[C][C]([C])[C]([C]C1(C([C])([C])[C])[C][C])Cl;217.1595:[C]1[C][C]([C])[C][C]C12C([C])([C])[C]C([C][C]2[C])=O;225.136:[C]1[C][C]([C])[C]([C]C1(C([C])([C])[C])[C]([C])[C])Cl;226.1225:[C]1[C]C2([C])[C]([C]C1([C]([C])[C])C([C])([C])O2)Cl;227.0897:[C]1[C]C2([C])[C]([C][C]1C([C])([C]C([C])=O)O2)Cl;227.1236:[C]1[C]C2([C])[C]([C]C1(C([C])([C])[C])[C]([C])O2)Cl;227.1547:[C]1[C][C]([C])[C]([C]C1(C([C])([C])[C])[C]([C])[C])Cl;228.125:[C]1[C]C2([C])[C]([C]C1(C([C])([C])[C])[C]([C])O2)Cl;229.0971:[C]1[C]C2([C])[C]([C][C]1C([C])([C]C([C])=O)O2)Cl;230.0991:[C]1[C]C2([C])[C]([C][C]1C([C])([C]C([C])=O)O2)Cl;243.1491:[C]1[C]C2([C])[C]([C]C1(C([C])([C])[C])C([C])([C])O2)Cl;244.1527:[C]1[C]C2([C])[C]([C]C1(C([C])([C])[C])C([C])([C])O2)Cl;254.1168:[C]1[C]C2([C])[C]([C]C13[C]([C])[C]C([C]C3([C])O2)=O)Cl;255.1221:[C]1[C]C2([C])[C]([C]C13[C]([C])[C]C([C]C3([C])O2)=O)Cl 270.138657656 CNP0295777 C15H23ClO2 55.0541:[C4H8-H]+;67.0545:[C5H8-H]+;81.0704:[C6H10-H]+;83.0596:[C5H8O-H]+;95.0498:[C6H8O-H]+;104.0497:[C5H8Cl]+H+;105.0449:[C5H8Cl+H]+H+;109.0764:[C7H10O-H]+;111.0549:[C6H8O2-H]+;117.058:[C6H9Cl]+H+;118.0651:[C6H10Cl]+H+;123.0918:[C8H12O-H]+;124.0995:[C8H12O]+;130.0642:[C7H11Cl]+;131.0687:[C7H11Cl]+H+;132.0798:[C7H11Cl+H]+H+;134.0601:[C6H10ClO]+H+;135.0596:[C6H10ClO+H]+H+;135.0918:[C9H13O-2H]+;136.0763:[C9H13O-H]+;137.1052:[C9H13O]+;145.0797:[C8H13Cl]+H+;146.0597:[C7H11ClO]+;148.0728:[C7H11ClO+H]+H+;149.1068:[C10H15O-2H]+;151.0861:[C9H13O2-2H]+;152.0713:[C9H13O2-H]+;152.0943:[C9H13O2-H]+;153.1019:[C9H13O2]+;154.1057:[C9H14O2]+;158.0936:[C9H15Cl]+;162.0553:[C7H9ClO2+H]+H+;166.1058:[C10H15O2-H]+;168.0815:[C10H15Cl-2H]+;170.0962:[C10H15Cl]+;175.0867:[C9H15ClO]+H+;176.0701:[C8H11ClO2+H]+H+;176.0932:[C9H15ClO+H]+H+;184.1116:[C11H18Cl-H]+;185.0966:[C11H18Cl]+;186.1268:[C11H18Cl]+H+;187.0869:[C10H15ClO]+H+;188.0943:[C10H15ClO+H]+H+;196.1104:[C12H19Cl-2H]+;198.128:[C12H19Cl]+;201.1022:[C11H16ClO+H]+H+;202.1056:[C11H16ClO+2H]+H+;203.1083:[C11H18ClO+H]+H+;212.1068:[C12H18ClO-H]+;213.1034:[C12H19ClO-H]+;215.0803:[C11H15ClO2]+H+;215.1546:[C13H21Cl+2H]+H+;217.1595:[C15H23O-2H]+;225.136:[C14H23Cl-H]+;226.1225:[C13H20ClO-H]+;227.0897:[C12H17ClO2-H]+;227.1236:[C13H21ClO-H]+;227.1547:[C14H23Cl]+H+;228.125:[C13H21ClO]+;229.0971:[C12H17ClO2]+H+;230.0991:[C12H17ClO2+H]+H+;243.1491:[C14H23ClO]+H+;244.1527:[C14H23ClO+H]+H+;254.1168:[C14H20ClO2-H]+;255.1221:[C14H20ClO2]+ UHFFFAOYSA NDZAVQHKUNPCET 827.0432895231039 55.0541_11.4;67.0545_10.0;81.0704_8.9;83.0596_17.4;95.0498_16.5;104.0497_16.9;105.0449_8.5;109.0764_59.9;111.0549_23.6;117.058_13.1;118.0651_56.3;123.0918_27.2;124.0995_61.8;130.0642_21.8;131.0687_8.7;132.0798_23.6;134.0601_236.1;135.0596_27.2;135.0918_15.1;136.0763_43.6;137.1052_7.8;145.0797_7.6;146.0597_21.8;148.0728_9.6;149.1068_10.4;151.0861_32.7;152.0713_27.2;152.0943_326.9;153.1019_161.7;154.1057_15.8;158.0936_10.7;162.0553_90.8;166.1058_17.6;168.0815_14.9;170.0962_13.4;175.0867_20.0;176.0701_94.5;176.0932_10.5;184.1116_38.1;185.0966_7.4;186.1268_21.8;187.0869_47.2;188.0943_16.3;196.1104_7.3;198.128_21.8;201.1022_635.7;202.1056_69.0;203.1083_8.0;212.1068_74.5;213.1034_14.2;215.0803_7.8;215.1546_65.4;217.1595_8.2;225.136_10.5;226.1225_32.7;227.0897_9.1;227.1236_7.3;227.1547_8.7;228.125_70.8;229.0971_563.1;230.0991_85.4;243.1491_653.9;244.1527_94.5;254.1168_87.2;255.1221_13.1 65 126 827 827_CNP0295777 0.0022430175777387413 0.6436340913764855 InChI=1S/C16H18N2O2/c1-9(2)6-13-11-4-3-5-12-15(11)10(8-17-12)7-14(18-13)16(19)20/h3-6,8,13-14,17-18H,7H2,1-2H3,(H,19,20) 1001.0;348.0;2285.0;2284.0;753.0;2285.0;2241.0;2184.0;2284.0;2141.0;753.0;2241.0;1672.0;1244.0;1144.0;1044.0;1044.0;1144.0;1244.0;1244.0;1920.0;2141.0;2120.0;1244.0;1144.0;1044.0;2242.0;1408.0;796.0;2122.0;2020.0;2141.0;1056.0;1156.0;1256.0;1539.0;796.0;796.0;696.0;796.0;2241.0;1256.0;1156.0;1001.0;1101.0;1101.0;2241.0;1465.0;1001.0;1877.0;1101.0;1001.0;1001.0;696.0;1877.0;1572.0;1572.0;1672.0;1772.0;1201.0;1013.0;653.0;1101.0;1201.0;1213.0;1496.0;1773.0;1201.0;753.0;653.0;1191.0;1291.0;1072.0;1172.0;348.0;348.0;1584.0;712.0;1584.0;1684.0;612.0;712.0;1639.0;2167.0;448.0;348.0 2 42.0333:[C]([C])[N];55.0541:C([C])([C])=[C];56.0491:[c]([C])[c][n];65.0389:[c]([c][c])[c][c];67.0545:C([C])([C])=[C][C];77.0383:[c]([c])[c][c][c][c];79.0544:C([C])([C])=[C][C][c];80.0487:[c]([C])[c]n[c][c];81.0572:[c]([C])[c]n[c][c];81.0704:C([C])([C])=[C][C][c];82.0646:C([C])([C])=[C][C][N];91.0543:C([C])([C])=[C][C][c][c];92.0578:[c]([c])c1[c][c][c]n1;93.0566:C([C])([C])=[C][C][N][C];94.0648:C([C])([C])=[C][C][N][C];95.0733:C([C])([C])=[C][C][N][C];96.0807:C([C])([C])=[C][C][N][C];97.0844:C([C])([C])=[C][C][N][C];98.0962:C([C])([C])=[C][C][N][C];103.0536:[C]([C])(C(=O)[O])[N][C];104.0497:c1([C])[c]n[c]c1[c][c];105.0701:C([C])([C])=[C][C]c([c])[c];106.0645:c1([C])[c]n[c]c1[c][c];107.0664:C([C])([C])=[C][C][N][C][C];108.0804:C([C])([C])=[C][C][N][C][C];110.0956:C([C])([C])=[C][C][N][C][C];111.0549:c([C][C]C(=O)[O])([c])[c];115.0549:[C]([C])[N][C]([C])C(=O)[O];117.058:[c]1[c][c]c2c([c][c]n2)[c]1;117.0697:[c]1[c][c][c]c(c([C])[c])[c]1;118.0651:c1([C])[c]nc([c])c1[c][c];120.08:C([C])([C])=[C][C](c([c])[c])[N];124.0756:C([C])([C])=[C][C][N][C][C]=O;125.0793:C([C])([C])=[C][C][N][C][C]=O;126.0917:C([C])([C])=[C][C][N][C][C]=O;127.0945:C([C])([C])=[C][C][N][C][C][O];128.052:[c]1[c][c]c2c(c([C])[c]n2)[c]1;128.0603:[c]1[c][c]c2c(c([C])[c]n2)[c]1;130.0642:[c]1[c][c]c2c(c([C])[c]n2)[c]1;131.0687:[c]1[c][c]c2c(c([C])[c]n2)[c]1;132.0798:[c]([c])c([C]([C]=C([C])[C])[N])[c];135.0596:C([C])([C])=[C][C][N][C]([C])[C]=O;136.0763:C([C])([C])=[C][C][N][C]([C])[C]=O;143.0818:[c]1[c][c]c2c(c([C])[c]n2)c1[C];144.0827:[c]1[c][c]c2c(c([C])[c]n2)c1[C];145.0797:[c]1[c][c]c2c([c][c]n2)c1[C][N];152.0713:[c]([c])[c]n[c][c][C][C]C(=O)[O];153.0688:[c]1[c][c]c2c(c([C])[c]n2)c1[C][C];158.0936:[c]1[c][c]c2c(c([C])[c]n2)c1[C][N];162.0553:c1([C][C]C(=O)[O])[c]n[c]c1[c][c];167.0748:[c]1[c][c]c2c([c][c]n2)c1[C][C]=[C][C];168.0815:[c]1[c][c]c2c([c][c]n2)c1[C][C]=[C][C];169.1002:[c]1[c][c]c2c([c][c]n2)c1[C][C]=[C][C];170.0962:[c]1[c][c]c2c3c([C][C][N][C]c13)[c]n2;174.1269:C([C])([C])=[C][C]([c]c1c([C])[c]n[c]1)[N];176.0701:c12[C][C](C(=O)[O])[N][C][c]c1[c]n[c]2;177.074:c12[C][C](C(=O)[O])[N][C][c]c1[c]n[c]2;178.0753:c12[C][C](C(=O)[O])[N][C][c]c1[c]n[c]2;179.0711:c12[C][C](C(=O)[O])[N][C][c]c1[c]n[c]2;180.0896:[c]1[c][c]c2c(c([C])[c]n2)c1[C][C]=[C][C];184.0703:[c]1[c][c]c2c(c([C][C]([C]=O)[N])[c]n2)[c]1;184.1116:[c]1[c][c]c2c([c][c]n2)c1[C][C]=C([C])[C];185.0966:[c]1[c][c]c2c([c][c]n2)c1[C]([C]=[C][C])[N];186.1268:[c]1[c][c]c2c([c][c]n2)c1[C]([C]=[C][C])[N];187.0869:[c]1[c][c]c2c(c([C][C]([C]=O)[N])[c]n2)[c]1;188.0943:[c]1[c][c]c2c(c([C][C]([C][O])[N])[c]n2)[c]1;194.0995:[c]1[c][c][c]c2[c][C][C][N][C]([C]=C([C])[C])c12;195.1033:[c]1[c][c]c2c(c([C])[c]n2)c1[C]([C]=[C][C])[N];196.1104:[c]1[c][c]c2c(c([C])[c]n2)c1[C][C]=C([C])[C];198.128:[c]1[c][c]c2c([c][c]n2)c1[C]([C]=C([C])[C])[N];201.1022:[c]1[c][c]c2c3c([C][C]([C][O])[N][C]c13)[c]n2;202.1056:[c]1[c][c]c2c3c([C][C]([C][O])[N][C]c13)[c]n2;212.1068:[c]1[c][c]c2c3c([C][C]([C]=O)[N][C]([C])c13)[c]n2;213.1034:[c]1[c][c]c2c3c([C][C]([C]=O)[N][C]([C])c13)[c]n2;215.0803:[c]1[c][c]c2c3c([C][C](C(=O)[O])[N][C]c13)[c]n2;225.136:[c]1[c][c]c2c3c([C][C][N][C]([C]=C([C])[C])c13)[c]n2;226.1225:C([C])([C])=[C][C]1c([c])c2c([C][C]([C]=O)[N]1)[c]n[c]2;227.0897:[c]1[c][c]c2c3c([C][C](C(=O)[O])[N][C]([C])c13)[c]n2;227.1236:C([C])([C])=[C][C]1c([c])c2c([C][C]([C]=O)[N]1)[c]n[c]2;228.125:C([C])([C])=[C][C]1c([c])c2c([C][C]([C]=O)[N]1)[c]n[c]2;229.0971:[c]1[c][c]c2c3c([C][C](C(=O)[O])[N][C]([C])c13)[c]n2;230.0991:[c]1[c][c]c2c3c([C][C](C(=O)[O])[N][C]([C])c13)[c]n2;243.1491:[c]1[c][c]c2c([c][c]n2)c1[C]([C]=C([C])[C])[N][C][C][O];244.1527:C([C])([C])=[C][C]1c([c])c2c([C][C]([C][O])[N]1)[c]nc2[c];254.1168:[c]1[c][c]c2c3c([C][C](C(=O)[O])[N][C]([C]=[C][C])c13)[c]n2;255.1221:[c]1[c][c]c2c3c([C][C](C(=O)[O])[N][C]([C]=[C][C])c13)[c]n2 270.136827816 CNP0185866 C16H18N2O2 42.0333:[C2H3N]+H+;55.0541:[C4H7]+;56.0491:[C3H4N+H]+H+;65.0389:[C5H3+H]+H+;67.0545:[C5H8-H]+;77.0383:[C6H3+H]+H+;79.0544:[C6H8-H]+;80.0487:[C5H5N]+H+;81.0572:[C5H5N+H]+H+;81.0704:[C6H8]+H+;82.0646:[C5H9N-H]+;91.0543:[C7H8-H]+;92.0578:[C6H4N+H]+H+;93.0566:[C6H9N-2H]+;94.0648:[C6H9N-H]+;95.0733:[C6H9N]+;96.0807:[C6H9N]+H+;97.0844:[C6H9N+H]+H+;98.0962:[C6H9N+2H]+H+;103.0536:[C4H6NO2+2H]+H+;104.0497:[C7H5N]+H+;105.0701:[C8H9]+;106.0645:[C7H5N+2H]+H+;107.0664:[C7H11N-2H]+;108.0804:[C7H11N-H]+;110.0956:[C7H11N]+H+;111.0549:[C6H5O2+H]+H+;115.0549:[C5H7NO2+H]+H+;117.058:[C8H5N+H]+H+;117.0697:[C9H6+2H]+H+;118.0651:[C8H6N+H]+H+;120.08:[C8H10N]+;124.0756:[C7H9NO]+H+;125.0793:[C7H9NO+H]+H+;126.0917:[C7H9NO+2H]+H+;127.0945:[C7H11NO+H]+H+;128.052:[C9H7N-H]+;128.0603:[C9H7N-H]+;130.0642:[C9H7N]+H+;131.0687:[C9H7N+H]+H+;132.0798:[C9H11N-H]+;135.0596:[C8H11NO-2H]+;136.0763:[C8H11NO-H]+;143.0818:[C10H8N]+H+;144.0827:[C10H8N+H]+H+;145.0797:[C9H7N2+H]+H+;152.0713:[C8H8NO2+H]+H+;153.0688:[C11H9N-2H]+;158.0936:[C10H9N2]+H+;162.0553:[C9H7NO2]+H+;167.0748:[C12H10N-H]+;168.0815:[C12H10N]+;169.1002:[C12H10N]+H+;170.0962:[C11H9N2]+H+;174.1269:[C11H13N2]+H+;176.0701:[C9H8N2O2]+;177.074:[C9H8N2O2]+H+;178.0753:[C9H8N2O2+H]+H+;179.0711:[C9H8N2O2+2H]+H+;180.0896:[C13H12N-2H]+;184.0703:[C11H8N2O]+;184.1116:[C13H13N]+H+;185.0966:[C12H11N2+H]+H+;186.1268:[C12H11N2+2H]+H+;187.0869:[C11H8N2O+2H]+H+;188.0943:[C11H10N2O+H]+H+;194.0995:[C14H14N-2H]+;195.1033:[C13H13N2-2H]+;196.1104:[C14H15N-H]+;198.128:[C13H14N2]+;201.1022:[C12H11N2O+H]+H+;202.1056:[C12H11N2O+2H]+H+;212.1068:[C13H10N2O+H]+H+;213.1034:[C13H10N2O+2H]+H+;215.0803:[C12H11N2O2]+;225.136:[C15H16N2]+H+;226.1225:[C14H14N2O]+;227.0897:[C13H12N2O2-H]+;227.1236:[C14H14N2O]+H+;228.125:[C14H14N2O+H]+H+;229.0971:[C13H12N2O2]+H+;230.0991:[C13H12N2O2+H]+H+;243.1491:[C15H16N2O+2H]+H+;244.1527:[C15H17N2O+2H]+H+;254.1168:[C15H15N2O2-H]+;255.1221:[C15H15N2O2]+ UHFFFAOYSA VZMAHZAQMKNJIG 822.8823737143468 42.0333_9.1;55.0541_11.4;56.0491_14.9;65.0389_13.8;67.0545_10.0;77.0383_10.4;79.0544_9.3;80.0487_15.3;81.0572_16.2;81.0704_8.9;82.0646_50.9;91.0543_435.9;92.0578_21.8;93.0566_12.7;94.0648_30.9;95.0733_8.5;96.0807_399.6;97.0844_25.4;98.0962_181.6;103.0536_49.0;104.0497_16.9;105.0701_32.7;106.0645_59.9;107.0664_12.9;108.0804_116.2;110.0956_9.3;111.0549_23.6;115.0549_18.2;117.058_13.1;117.0697_16.0;118.0651_56.3;120.08_8.4;124.0756_290.6;125.0793_30.9;126.0917_103.5;127.0945_13.6;128.052_10.9;128.0603_9.8;130.0642_21.8;131.0687_8.7;132.0798_23.6;135.0596_27.2;136.0763_43.6;143.0818_9.4;144.0827_9.6;145.0797_7.6;152.0713_27.2;153.0688_9.1;158.0936_10.7;162.0553_90.8;167.0748_12.2;168.0815_14.9;169.1002_9.6;170.0962_13.4;174.1269_18.0;176.0701_94.5;177.074_8.4;178.0753_11.4;179.0711_12.2;180.0896_58.1;184.0703_9.6;184.1116_38.1;185.0966_7.4;186.1268_21.8;187.0869_47.2;188.0943_16.3;194.0995_65.4;195.1033_16.2;196.1104_7.3;198.128_21.8;201.1022_635.7;202.1056_69.0;212.1068_74.5;213.1034_14.2;215.0803_7.8;225.136_10.5;226.1225_32.7;227.0897_9.1;227.1236_7.3;228.125_70.8;229.0971_563.1;230.0991_85.4;243.1491_653.9;244.1527_94.5;254.1168_87.2;255.1221_13.1 86 126 827 827_CNP0185866 0.0023339841496446525 0.6427687599947383 InChI=1S/C16H18N2O2/c1-11(2)7-9-20-12-5-6-14-13(10-12)16(19)18-8-3-4-15(18)17-14/h5-7,10H,3-4,8-9H2,1-2H3 1570.0;348.0;1570.0;1570.0;1977.0;1113.0;1772.0;1704.0;1704.0;1804.0;610.0;1521.0;1834.0;1834.0;1396.0;1934.0;1596.0;1001.0;1834.0;1834.0;1934.0;1324.0;1877.0;653.0;1224.0;1224.0;2067.0;1967.0;1877.0;1877.0;1673.0;1224.0;1324.0;1224.0;1977.0;1224.0;1877.0;2142.0;1101.0;1224.0;1877.0;1877.0;1977.0;1977.0;1013.0;1630.0;1834.0;1877.0;1977.0;1103.0;961.0;1201.0;1158.0;1684.0;1784.0;1977.0;460.0;460.0;610.0;1191.0;1291.0;1465.0;1355.0;1355.0;348.0;1101.0;712.0;1001.0;1001.0;612.0;712.0;653.0;753.0;448.0;348.0 2 42.0333:[C]([C])[n];55.0541:C([C])([C])=[C];56.0491:[C][C][C][n];57.0568:[C][C][C][n];65.0389:[c]([c])[c][c][c];77.0383:[c]1[c][c][c][c][c]1;79.0203:[c][c]c([c])O[C];80.0487:[C]1[C][C]n([c]1)[c];81.0572:[C]1[C][C]n([c]1)[c];82.0646:[C]1[C][C]n([c]1)[c];83.0596:[C]1[C][C]nc1[n];92.0578:[c]1[c][c][c][c]c1[n];93.0566:[C]([C][C])[c]n[c][c];94.0648:[C]([C][C])[c]n[c][c];95.0498:[C]1[C][C]n(c1[n])[c];95.0733:[C]([C][C])[c]n[c][c];97.0844:[C]1[C][C]n(c1[n])[c];105.0449:[c]1[c]c([c][c][c]1)O[C];106.0645:[C]([C][C])[c]n[c][c][c];107.0664:[C]([C][C])[c]n[c][c][c];108.0804:[C]([C][C])[c]n[c][c][c];109.0764:[C]([C]=C([C])[C])O[c][c];110.0605:[C][C][C]nc([c][c])=O;111.0549:[C]1[C][C]n(c1[n])c=O;123.0918:[C]([C]=C([C])[C])Oc([c])[c];124.0995:[C]([C]=C([C])[C])Oc([c])[c];130.0642:[C]1[C][C]n2c1nc([c])[c][c]2;131.0687:[C]1[C][C]n2c1nc([c])[c][c]2;132.0798:[C]1[C][C]nc1nc([c])[c][c];133.0755:[C]1[C][C]nc1nc([c])[c][c];134.0601:[c]1[c]c([c][c]c1[n])O[C][C];135.0596:[C]1[C][C]n2c1n[c][c]c2=O;135.0918:[c][c]c([c])O[C][C]=C([C])[C];136.0763:[c][c]c([c])O[C][C]=C([C])[C];137.0707:[C]([C])n(c([C])[n])c([c][c])=O;137.1052:[c][c]c([c])O[C][C]=C([C])[C];145.0797:[C]1[C][C]nc1nc([c][c])[c][c];146.0597:[C]1[C][C]n([c]1)c(c([c])[c][c])=O;147.0912:[c]1[c]c([c][c][c]1)O[C][C]=[C][C];148.0728:[C]1[C][C]n2c1nc([c])[c]c2=O;149.1068:[c]([c]c([c])O[C][C]=C([C])[C])[c];151.0861:[C]([C]=C([C])[C])O[c][c][c]c=O;152.0713:[C]([C]=C([C])[C])O[c][c][c]c=O;152.0943:[C]([C]=C([C])[C])O[c][c][c]c=O;158.0936:[C]1[C][C]nc1nc2[c][c][c][c][c]2;162.0553:[c]1[c]c([c]c(c1[n])c=O)O[C][C];163.0865:[C]([C]=C([C])[C])O[c][c]c([c])c=O;164.0922:[C]([C]=C([C])[C])Oc([c])[c][c]c=O;165.1022:[C]([C]=C([C])[C])Oc([c])[c][c]c=O;170.0962:[C]1[C][C]n2c1nc3[c][c][c][c]c3[c]2;175.0867:[c]1[c]c([c][c]c1[n])O[C][C]=C([C])[C];176.0701:[c]1[c]c([c]c2c1n[c]nc2=O)O[C];176.0932:[c]1[c]c([c]c([c]1)c=O)O[C][C]=[C][C];177.074:[C]1[C][C]n2c1n[c]c([c][c][O])c2=O;178.0753:[C]1[C][C]n2c1n[c]c([c][c][O])c2=O;180.0896:[C]([C]=C([C])[C])O[c][c][c]c(n[C])=O;184.0703:[C]1[C][C]n2c1nc3[c][c][c][c]c3c2=O;187.0869:[C]1[C][C]n2c1nc3[c][c][c][c]c3c2=O;188.0943:[c]1[c]c([c]c([c]1)c=O)O[C][C]=C([C])[C];201.1022:[C]1[C][C]n2c1nc3[c][c]c([c]c3[c]2)O[C];202.1056:[C]1[C][C]n2c1nc3[c][c]c([c]c3[c]2)O[C];203.1083:[C]1[C][C]nc1nc2[c][c]c([c][c]2)O[C][C];212.1068:[C]1[C][C]n2c1nc3[c][c]c([c]c3[c]2)O[C][C];213.1034:[C]1[C][C]n2c1nc3[c][c]c([c]c3[c]2)O[C][C];215.0803:[C]1[C][C]n2c1nc3[c][c]c([c]c3c2=O)O[C];226.1225:[C]1[C][C]nc1nc2[c][c]c([c][c]2)O[C][C]=[C][C];227.0897:[C]1[C][C]n2c1nc3[c][c]c([c]c3c2=O)O[C][C];227.1236:[C]1[C][C]nc1nc2[c][c]c([c][c]2)O[C][C]=[C][C];228.125:[C]1[C][C]nc1nc2[c][c]c([c][c]2)O[C][C]=[C][C];229.0971:[C]1[C][C]n2c1nc3[c][c]c([c]c3c2=O)O[C][C];230.0991:[C]1[C][C]n2c1nc3[c][c]c([c]c3c2=O)O[C][C];243.1491:[C]1[C][C]nc1nc2[c][c]c([c][c]2)O[C][C]=C([C])[C];244.1527:[C]1[C][C]nc1nc2[c][c]c([c][c]2)O[C][C]=C([C])[C];254.1168:[C]1[C][C]n2c1nc3[c][c]c([c]c3c2=O)O[C][C]=[C][C];255.1221:[C]1[C][C]n2c1nc3[c][c]c([c]c3c2=O)O[C][C]=[C][C] 270.136827816 CNP0327490 C16H18N2O2 42.0333:[C2H4N]+;55.0541:[C4H7]+;56.0491:[C3H6N]+;57.0568:[C3H6N]+H+;65.0389:[C5H3+H]+H+;77.0383:[C6H3+H]+H+;79.0203:[C5H5O-2H]+;80.0487:[C5H6N]+;81.0572:[C5H6N]+H+;82.0646:[C5H6N+H]+H+;83.0596:[C4H6N2]+H+;92.0578:[C6H3N+2H]+H+;93.0566:[C6H7N]+;94.0648:[C6H7N]+H+;95.0498:[C5H6N2]+H+;95.0733:[C6H7N+H]+H+;97.0844:[C5H6N2+2H]+H+;105.0449:[C7H5O]+;106.0645:[C7H8N]+;107.0664:[C7H8N]+H+;108.0804:[C7H8N+H]+H+;109.0764:[C7H10O-H]+;110.0605:[C6H7NO]+H+;111.0549:[C5H6N2O]+H+;123.0918:[C8H11O]+;124.0995:[C8H11O]+H+;130.0642:[C8H7N2-H]+;131.0687:[C8H7N2]+;132.0798:[C8H8N2]+;133.0755:[C8H8N2]+H+;134.0601:[C8H6NO+H]+H+;135.0596:[C7H6N2O]+H+;135.0918:[C9H12O-H]+;136.0763:[C9H12O]+;137.0707:[C7H7N2O+H]+H+;137.1052:[C9H12O]+H+;145.0797:[C9H9N2]+;146.0597:[C9H8NO]+;147.0912:[C10H9O+H]+H+;148.0728:[C8H7N2O]+H+;149.1068:[C10H12O]+H+;151.0861:[C9H10O2]+H+;152.0713:[C9H10O2+H]+H+;152.0943:[C9H10O2+H]+H+;158.0936:[C10H9N2]+H+;162.0553:[C9H6NO2+H]+H+;163.0865:[C10H10O2]+H+;164.0922:[C10H11O2]+H+;165.1022:[C10H11O2+H]+H+;170.0962:[C11H9N2]+H+;175.0867:[C11H12NO]+H+;176.0701:[C9H5N2O2+2H]+H+;176.0932:[C11H9O2+2H]+H+;177.074:[C9H7N2O2+H]+H+;178.0753:[C9H7N2O2+2H]+H+;180.0896:[C10H12NO2+H]+H+;184.0703:[C11H9N2O-H]+;187.0869:[C11H9N2O+H]+H+;188.0943:[C12H12O2]+;201.1022:[C12H11N2O+H]+H+;202.1056:[C12H11N2O+2H]+H+;203.1083:[C12H12N2O+2H]+H+;212.1068:[C13H12N2O]+;213.1034:[C13H12N2O]+H+;215.0803:[C12H11N2O2]+;226.1225:[C14H15N2O-H]+;227.0897:[C13H12N2O2-H]+;227.1236:[C14H15N2O]+;228.125:[C14H15N2O]+H+;229.0971:[C13H12N2O2]+H+;230.0991:[C13H12N2O2+H]+H+;243.1491:[C15H18N2O]+H+;244.1527:[C15H18N2O+H]+H+;254.1168:[C15H15N2O2-H]+;255.1221:[C15H15N2O2]+ UHFFFAOYSA QLOIPPNQQGJKSO 821.7760526679604 42.0333_9.1;55.0541_11.4;56.0491_14.9;57.0568_11.4;65.0389_13.8;77.0383_10.4;79.0203_8.7;80.0487_15.3;81.0572_16.2;82.0646_50.9;83.0596_17.4;92.0578_21.8;93.0566_12.7;94.0648_30.9;95.0498_16.5;95.0733_8.5;97.0844_25.4;105.0449_8.5;106.0645_59.9;107.0664_12.9;108.0804_116.2;109.0764_59.9;110.0605_34.5;111.0549_23.6;123.0918_27.2;124.0995_61.8;130.0642_21.8;131.0687_8.7;132.0798_23.6;133.0755_18.0;134.0601_236.1;135.0596_27.2;135.0918_15.1;136.0763_43.6;137.0707_52.7;137.1052_7.8;145.0797_7.6;146.0597_21.8;147.0912_18.0;148.0728_9.6;149.1068_10.4;151.0861_32.7;152.0713_27.2;152.0943_326.9;158.0936_10.7;162.0553_90.8;163.0865_56.3;164.0922_7.4;165.1022_99.9;170.0962_13.4;175.0867_20.0;176.0701_94.5;176.0932_10.5;177.074_8.4;178.0753_11.4;180.0896_58.1;184.0703_9.6;187.0869_47.2;188.0943_16.3;201.1022_635.7;202.1056_69.0;203.1083_8.0;212.1068_74.5;213.1034_14.2;215.0803_7.8;226.1225_32.7;227.0897_9.1;227.1236_7.3;228.125_70.8;229.0971_563.1;230.0991_85.4;243.1491_653.9;244.1527_94.5;254.1168_87.2;255.1221_13.1 75 126 827 827_CNP0327490 0.0022902769847433025 0.6425414459885781 InChI=1S/C15H23ClO2/c1-10-6-13(17)7-11-4-5-12(8-14(10,11)2)15(3,18)9-16/h7,10,12,18H,4-6,8-9H2,1-3H3 1044.0;1492.0;1392.0;1592.0;1492.0;1392.0;960.0;1508.0;1044.0;1156.0;1244.0;1244.0;1144.0;1056.0;1156.0;696.0;796.0;1056.0;1056.0;1156.0;1244.0;696.0;696.0;796.0;696.0;696.0;1492.0;1244.0;696.0;796.0;1492.0;1592.0;1420.0;1320.0;1044.0;1044.0;1144.0;1156.0;1256.0;960.0;960.0;1520.0;1420.0;1320.0;696.0;796.0;1044.0;1144.0;1044.0;1044.0;898.0;798.0;698.0;1056.0;1144.0;796.0;796.0;1256.0;696.0;696.0;796.0;696.0;796.0;448.0;348.0 2 55.0541:[C]([C])[C][C];65.0389:[C](=[C])[C]([C])[C];67.0545:[C](=[C])[C]([C])[C];79.0203:[C][C][C]=[C][C]=O;79.0544:C([C])(=[C])[C]([C])[C];81.0704:C([C])(=[C])[C]([C])[C];83.0596:[C]([C])[C]C([C])=O;92.0578:[C]1[C][C][C]([C])[C][C]1;95.0498:[C][C][C]=[C]C([C])=O;104.0497:[C]([C])[C]([C])[C]Cl;105.0449:[C]1[C]C([C]=[C][C]1[C])=O;105.0701:[C]1[C]C(=[C])[C]([C])[C][C]1;109.0764:[C]1[C]C([C]=[C][C]1[C])=O;117.058:[C]([C])([C])[C]([C])[C]Cl;118.0651:[C]([C])([C])[C]([C])[C]Cl;123.0918:[C]1([C])[C]C([C]=[C][C]1[C])=O;124.0995:[C]1([C])[C]C([C]=[C][C]1[C])=O;130.0642:[C]([C])[C]([C])[C]([C])[C]Cl;131.0687:[C]([C])[C]([C])[C]([C])[C]Cl;132.0798:[C]([C])[C]([C])[C]([C])[C]Cl;133.0755:[C][C]C1=[C]C([C][C][C]1[C])=O;134.0601:[C]([C])([C])C([C])([C]Cl)[O];135.0596:[C]([C])([C])C([C])([C]Cl)[O];135.0918:[C]1([C])[C]C([C]=C([C])[C]1[C])=O;136.0763:[C]1([C])[C]C([C]=C([C])[C]1[C])=O;137.1052:[C]1([C])[C]C([C]=C([C])[C]1[C])=O;146.0597:[C]([C][C][C])C([C])([C]Cl)[O];147.0912:[C][C]C1=[C]C([C][C]C1([C])[C])=O;148.0728:[C]([C])[C]([C])C([C])([C]Cl)[O];149.1068:[C]1([C])[C]C([C]=C([C])C1([C])[C])=O;163.0865:[C]([C])([C][C][C])C([C])([C]Cl)[O];164.0922:[C]([C])([C][C][C])C([C])([C]Cl)[O];168.0815:[C]1[C][C][C]([C])[C][C]1[C]([C])[C]Cl;170.0962:[C]1[C][C][C]([C])[C][C]1[C]([C])[C]Cl;175.0867:[C]([C])[C]([C][C][C])C([C])([C]Cl)[O];176.0932:[C]([C])[C]([C][C][C])C([C])([C]Cl)[O];184.0703:[C]1[C]C(=[C])[C][C][C]1C([C])([C]Cl)[O];184.1116:[C]1[C]C(=[C])[C]([C])[C][C]1[C]([C])[C]Cl;185.0966:[C]1[C]C(=[C])[C]([C])[C][C]1[C]([C])[C]Cl;187.0869:[C]1[C][C][C]([C])[C][C]1C([C])([C]Cl)[O];188.0943:[C]1[C][C][C]([C])[C][C]1C([C])([C]Cl)[O];195.1033:[C]1[C][C]C([C])([C][C]1[C]([C])[C]Cl)[C][C];196.1104:[C]1[C][C]C([C])([C][C]1[C]([C])[C]Cl)[C][C];198.128:[C]1[C][C]C([C])([C][C]1[C]([C])[C]Cl)[C][C];201.1022:[C]1[C]C(=[C])[C]([C])[C][C]1C([C])([C]Cl)[O];202.1056:[C]1[C]C(=[C])[C]([C])[C][C]1C([C])([C]Cl)[O];203.1083:[C]([C])[C]([C][C]([C])[C][C])C([C])([C]Cl)[O];212.1068:[C]1[C]C(=[C])C([C])([C][C]1C([C])([C]Cl)[O])[C];213.1034:[C]1[C]C(=[C])C([C])([C][C]1C([C])([C]Cl)[O])[C];215.0803:[C]([C][C]=[C]C([C])=O)[C]([C])C([C])([C]Cl)[O];215.1546:[C]1[C]C2=[C]C([C][C]([C])C2([C])[C][C]1[C]([C])[C])=O;216.159:[C]1[C]C2=[C]C([C][C]([C])C2([C])[C][C]1[C]([C])[C])=O;217.1595:[C]1[C]C2=[C]C([C][C]([C])C2([C])[C][C]1[C]([C])[C])=O;225.136:[C]1[C]C(=[C])C([C])([C][C]1[C]([C])[C]Cl)[C]([C])[C];226.1225:[C]1[C]C(=[C])C([C])([C][C]1C([C])([C]Cl)[O])[C][C];227.0897:[C]1[C]C(=[C][C]=O)[C]([C])[C][C]1C([C])([C]Cl)[O];227.1236:[C]1[C]C(=[C])C([C])([C][C]1C([C])([C]Cl)[O])[C][C];227.1547:[C]1[C]C(=[C])C([C])([C][C]1[C]([C])[C]Cl)[C]([C])[C];228.125:[C]1[C]C(=[C])C([C])([C][C]1C([C])([C]Cl)[O])[C][C];229.0971:[C]1[C]C(=[C][C]=O)[C]([C])[C][C]1C([C])([C]Cl)[O];230.0991:[C]1[C]C(=[C][C]=O)[C]([C])[C][C]1C([C])([C]Cl)[O];243.1491:[C]1[C]C(=[C])C([C])([C][C]1C([C])([C]Cl)[O])[C]([C])[C];244.1527:[C]1[C]C(=[C])C([C])([C][C]1C([C])([C]Cl)[O])[C]([C])[C];254.1168:[C]1[C]C2=[C]C([C][C]C2([C])[C][C]1C([C])([C]Cl)[O])=O;255.1221:[C]1[C]C2=[C]C([C][C]C2([C])[C][C]1C([C])([C]Cl)[O])=O 270.138657656 CNP0232374 C15H23ClO2 55.0541:[C4H7]+;65.0389:[C5H6-H]+;67.0545:[C5H6]+H+;79.0203:[C5H5O-2H]+;79.0544:[C6H8-H]+;81.0704:[C6H8]+H+;83.0596:[C5H7O]+;92.0578:[C7H10-2H]+;95.0498:[C6H7O]+;104.0497:[C5H7Cl+H]+H+;105.0449:[C7H7O-2H]+;105.0701:[C8H11-2H]+;109.0764:[C7H7O+H]+H+;117.058:[C6H9Cl]+H+;118.0651:[C6H9Cl+H]+H+;123.0918:[C8H10O]+H+;124.0995:[C8H10O+H]+H+;130.0642:[C7H11Cl]+;131.0687:[C7H11Cl]+H+;132.0798:[C7H11Cl+H]+H+;133.0755:[C9H11O-2H]+;134.0601:[C6H11ClO]+;135.0596:[C6H11ClO]+H+;135.0918:[C9H12O-H]+;136.0763:[C9H12O]+;137.1052:[C9H12O]+H+;146.0597:[C7H12ClO-H]+;147.0912:[C10H13O-2H]+;148.0728:[C7H13ClO]+;149.1068:[C10H14O-H]+;163.0865:[C8H14ClO+H]+H+;164.0922:[C8H14ClO+2H]+H+;168.0815:[C10H14Cl-H]+;170.0962:[C10H14Cl]+H+;175.0867:[C9H16ClO]+;176.0932:[C9H16ClO]+H+;184.0703:[C10H14ClO-H]+;184.1116:[C11H15Cl+H]+H+;185.0966:[C11H15Cl+2H]+H+;187.0869:[C10H16ClO]+;188.0943:[C10H16ClO]+H+;195.1033:[C12H18Cl-2H]+;196.1104:[C12H18Cl-H]+;198.128:[C12H18Cl]+H+;201.1022:[C11H17ClO]+H+;202.1056:[C11H17ClO+H]+H+;203.1083:[C11H20ClO]+;212.1068:[C12H18ClO-H]+;213.1034:[C12H18ClO]+;215.0803:[C11H16ClO2]+;215.1546:[C15H21O-2H]+;216.159:[C15H21O-H]+;217.1595:[C15H21O]+;225.136:[C14H21Cl]+H+;226.1225:[C13H20ClO-H]+;227.0897:[C12H17ClO2-H]+;227.1236:[C13H21ClO-H]+;227.1547:[C14H21Cl+2H]+H+;228.125:[C13H21ClO]+;229.0971:[C12H17ClO2]+H+;230.0991:[C12H17ClO2+H]+H+;243.1491:[C14H23ClO]+H+;244.1527:[C14H23ClO+H]+H+;254.1168:[C14H20ClO2-H]+;255.1221:[C14H20ClO2]+ UHFFFAOYSA KPYHTUZITCDCFL 821.4854330574179 55.0541_11.4;65.0389_13.8;67.0545_10.0;79.0203_8.7;79.0544_9.3;81.0704_8.9;83.0596_17.4;92.0578_21.8;95.0498_16.5;104.0497_16.9;105.0449_8.5;105.0701_32.7;109.0764_59.9;117.058_13.1;118.0651_56.3;123.0918_27.2;124.0995_61.8;130.0642_21.8;131.0687_8.7;132.0798_23.6;133.0755_18.0;134.0601_236.1;135.0596_27.2;135.0918_15.1;136.0763_43.6;137.1052_7.8;146.0597_21.8;147.0912_18.0;148.0728_9.6;149.1068_10.4;163.0865_56.3;164.0922_7.4;168.0815_14.9;170.0962_13.4;175.0867_20.0;176.0932_10.5;184.0703_9.6;184.1116_38.1;185.0966_7.4;187.0869_47.2;188.0943_16.3;195.1033_16.2;196.1104_7.3;198.128_21.8;201.1022_635.7;202.1056_69.0;203.1083_8.0;212.1068_74.5;213.1034_14.2;215.0803_7.8;215.1546_65.4;216.159_13.8;217.1595_8.2;225.136_10.5;226.1225_32.7;227.0897_9.1;227.1236_7.3;227.1547_8.7;228.125_70.8;229.0971_563.1;230.0991_85.4;243.1491_653.9;244.1527_94.5;254.1168_87.2;255.1221_13.1 65 126 827 827_CNP0232374 0.0022383038995713754 0.6034325066387176 InChI=1S/C16H18N2O2/c1-9(18-15(20)11-6-4-5-7-17-11)13-12(19)8-10-14(13)16(10,2)3/h4-7,10,14H,8H2,1-3H3,(H,18,20) 1225.0;1144.0;1509.0;1244.0;796.0;1201.0;1408.0;448.0;796.0;1101.0;1508.0;1044.0;765.0;1201.0;796.0;1731.0;1729.0;1409.0;612.0;1509.0;712.0;2036.0;972.0;972.0;1072.0;753.0;1838.0;1060.0;653.0;753.0;1936.0;853.0;1256.0;1161.0;612.0;305.0;1144.0;1244.0;708.0;796.0;696.0;696.0;2120.0;896.0;1056.0;1256.0;1492.0;1392.0;1492.0;1592.0;1144.0;1044.0;1144.0;1056.0;1144.0;796.0;796.0;1256.0;696.0;696.0;796.0;696.0;796.0;448.0;348.0 2 42.0333:[C]([C])[N];55.0541:[C]1[C][C]1[C];56.0491:C([C])(=[C])[N];65.0389:[C]1([C])[C][C]1[C];67.0545:[C]1[C]C1([C])[C];79.0203:[C]([C])=[C]C([C])=O;79.0544:[C]1([C]C1([C])[C])[C];80.0487:[c]1[c][c][c]n[c]1;81.0704:[C]1([C])[C]C1([C])[C];83.0596:[C]([C])=[C]C([C])=O;92.0578:[C]1([C])[C]([C])C1([C])[C];95.0498:[C]1([C][C]=O)[C][C]1[C];105.0449:[c]1[c][c]c([C]=[N])n[c]1;105.0701:[C]([C])=[C][C]1[C]C1([C])[C];109.0764:[C]1([C][C]=O)[C]C1([C])[C];110.0605:[c]([c][c][c]C(=[N])[O])[c];111.0549:[c]([c])nc([c])C(=[N])[O];120.08:C([C])(=[C][C]1[C]C1([C])[C])[N];123.0918:[C]12[C]C([C][C]1C2([C])[C])=O;124.0756:C([C])(=C1C([C][C][C]1)=O)[N];124.0995:[C]12[C]C([C][C]1C2([C])[C])=O;125.0793:[c]([c])n[c]C(=N[C][C])[O];130.0642:[c]1[c][c]c([C]=N[C][C])n[c]1;131.0687:[c]1[c][c]c([C]=N[C][C])n[c]1;132.0798:[c]1[c][c]c([C]=N[C][C])n[c]1;133.0755:[C]12[C]C(C(=[C])[C]1C2([C])[C])=O;134.0601:[c]([c][c][c]C(=N[C][C])[O])[c];135.0596:[c]1[c][c]c(C(=N[C])[O])n[c]1;135.0918:[C]12[C]C(C(=[C])[C]1C2([C])[C])=O;136.0763:[C]12[C]C(C(=[C])[C]1C2([C])[C])=O;137.0707:[c]([c])nc([c])C(=N[C][C])[O];137.1052:[C]12[C]C(C(=[C])[C]1C2([C])[C])=O;145.0797:[c]1[c][c]c([C]=NC([C])=[C])n[c]1;146.0597:[C]12[C]C(C(=[C][N])[C]1C2([C])[C])=O;148.0728:[c]1[c][c]c(C(=N[C][C])[O])n[c]1;149.1068:[C]([C])=C1C([C][C]2[C]1C2([C])[C])=O;152.0713:C([C])(=C1C([C][C][C]1)=O)N=[C][O];153.0688:C([C])(=C1C([C][C][C]1)=O)N=[C][O];175.0867:C([C])(=C1C([C][C]2[C]1C2([C])[C])=O)N=[C];176.0701:[C]12[C]C(C(=[C]N=[C][O])[C]1C2([C])[C])=O;177.074:[C]12[C]C(C(=[C]N=[C][O])[C]1C2([C])[C])=O;178.0753:[C]12[C]C(C(=[C]N=[C][O])[C]1C2([C])[C])=O;179.0711:C([C])(=[C]C([C])=O)N=C(c([c])n[c])[O];180.0896:[C]12[C]C(C(=[C]N=[C][O])[C]1C2([C])[C])=O;184.0703:[c]1[c][c]c([C]=NC([C])=[C]C([C])=O)n[c]1;187.0869:[c]1[c][c]c([C]=NC([C])=[C]C([C])=O)n[c]1;188.0943:[c]1[c][c]c(C(=NC([C])=[C][C][C])[O])n[c]1;201.1022:[c]1[c][c]c(C(=NC([C])=[C][C][C][C])[O])n[c]1;202.1056:[c]1[c][c]c(C(=NC([C])=[C][C][C][C])[O])n[c]1;203.1083:[c]1[c][c]c(C(=NC([C])=[C][C][C][C])[O])n[c]1;212.1068:[c]1[c][c]c(C(=N[C]=[C][C]2[C]C2([C])[C])[O])n[c]1;213.1034:[c]1[c][c]c(C(=N[C]=[C][C]2[C]C2([C])[C])[O])n[c]1;215.0803:[c]1[c][c]c(C(=N[C]=C2C([C][C][C]2)=O)[O])n[c]1;225.136:[c]1[c][c]c([C]=NC([C])=[C][C]2[C]([C])C2([C])[C])n[c]1;226.1225:[c]1[c][c]c(C(=N[C]=[C][C]2[C]([C])C2([C])[C])[O])n[c]1;227.0897:[c]1[c][c]c(C(=NC([C])=C2C([C][C][C]2)=O)[O])n[c]1;227.1236:[c]1[c][c]c(C(=NC([C])=[C][C]2[C]C2([C])[C])[O])n[c]1;227.1547:[c]1[c][c]c([C]=NC([C])=[C][C]2[C]([C])C2([C])[C])n[c]1;228.125:[c]1[c][c]c(C(=NC([C])=[C][C]2[C]C2([C])[C])[O])n[c]1;229.0971:[c]1[c][c]c(C(=NC([C])=C2C([C][C][C]2)=O)[O])n[c]1;230.0991:[c]1[c][c]c(C(=NC([C])=C2C([C][C][C]2)=O)[O])n[c]1;243.1491:[c]1[c][c]c(C(=NC([C])=[C][C]2[C]([C])C2([C])[C])[O])n[c]1;244.1527:[c]1[c][c]c(C(=NC([C])=[C][C]2[C]([C])C2([C])[C])[O])n[c]1;254.1168:[c]1[c][c]c(C(=N[C]=C2C([C][C]3[C]2C3([C])[C])=O)[O])n[c]1;255.1221:[c]1[c][c]c(C(=N[C]=C2C([C][C]3[C]2C3([C])[C])=O)[O])n[c]1 270.136827816 CNP0369410 C16H18N2O2 42.0333:[C2H3N]+H+;55.0541:[C4H5+H]+H+;56.0491:[C3H3N+2H]+H+;65.0389:[C5H7-2H]+;67.0545:[C5H8-H]+;79.0203:[C5H5O-2H]+;79.0544:[C6H8-H]+;80.0487:[C5H4N+H]+H+;81.0704:[C6H10-H]+;83.0596:[C5H5O+H]+H+;92.0578:[C7H10-2H]+;95.0498:[C6H7O]+;105.0449:[C6H3N2+H]+H+;105.0701:[C8H11-2H]+;109.0764:[C7H10O-H]+;110.0605:[C6H5NO+2H]+H+;111.0549:[C5H4N2O+2H]+H+;120.08:[C8H11N-H]+;123.0918:[C8H10O]+H+;124.0756:[C7H7NO+2H]+H+;124.0995:[C8H10O+H]+H+;125.0793:[C6H6N2O+2H]+H+;130.0642:[C8H6N2]+;131.0687:[C8H6N2]+H+;132.0798:[C8H6N2+H]+H+;133.0755:[C9H10O-H]+;134.0601:[C8H8NO]+;135.0596:[C7H5N2O+H]+H+;135.0918:[C9H10O]+H+;136.0763:[C9H10O+H]+H+;137.0707:[C7H7N2O+H]+H+;137.1052:[C9H10O+2H]+H+;145.0797:[C9H6N2+2H]+H+;146.0597:[C9H10NO-2H]+;148.0728:[C8H8N2O]+;149.1068:[C10H13O]+;152.0713:[C8H8NO2+H]+H+;153.0688:[C8H8NO2+2H]+H+;175.0867:[C11H12NO]+H+;176.0701:[C10H11NO2-H]+;177.074:[C10H11NO2]+;178.0753:[C10H11NO2]+H+;179.0711:[C9H8N2O2+2H]+H+;180.0896:[C10H11NO2+2H]+H+;184.0703:[C11H8N2O]+;187.0869:[C11H8N2O+2H]+H+;188.0943:[C11H10N2O+H]+H+;201.1022:[C12H12N2O]+H+;202.1056:[C12H12N2O+H]+H+;203.1083:[C12H12N2O+2H]+H+;212.1068:[C13H13N2O-H]+;213.1034:[C13H13N2O]+;215.0803:[C12H9N2O2+H]+H+;225.136:[C15H16N2]+H+;226.1225:[C14H15N2O-H]+;227.0897:[C13H12N2O2-H]+;227.1236:[C14H16N2O-H]+;227.1547:[C15H16N2+2H]+H+;228.125:[C14H16N2O]+;229.0971:[C13H12N2O2]+H+;230.0991:[C13H12N2O2+H]+H+;243.1491:[C15H18N2O]+H+;244.1527:[C15H18N2O+H]+H+;254.1168:[C15H15N2O2-H]+;255.1221:[C15H15N2O2]+ UHFFFAOYSA QJFDSRNMUUFUIQ 771.4848857327128 42.0333_9.1;55.0541_11.4;56.0491_14.9;65.0389_13.8;67.0545_10.0;79.0203_8.7;79.0544_9.3;80.0487_15.3;81.0704_8.9;83.0596_17.4;92.0578_21.8;95.0498_16.5;105.0449_8.5;105.0701_32.7;109.0764_59.9;110.0605_34.5;111.0549_23.6;120.08_8.4;123.0918_27.2;124.0756_290.6;124.0995_61.8;125.0793_30.9;130.0642_21.8;131.0687_8.7;132.0798_23.6;133.0755_18.0;134.0601_236.1;135.0596_27.2;135.0918_15.1;136.0763_43.6;137.0707_52.7;137.1052_7.8;145.0797_7.6;146.0597_21.8;148.0728_9.6;149.1068_10.4;152.0713_27.2;153.0688_9.1;175.0867_20.0;176.0701_94.5;177.074_8.4;178.0753_11.4;179.0711_12.2;180.0896_58.1;184.0703_9.6;187.0869_47.2;188.0943_16.3;201.1022_635.7;202.1056_69.0;203.1083_8.0;212.1068_74.5;213.1034_14.2;215.0803_7.8;225.136_10.5;226.1225_32.7;227.0897_9.1;227.1236_7.3;227.1547_8.7;228.125_70.8;229.0971_563.1;230.0991_85.4;243.1491_653.9;244.1527_94.5;254.1168_87.2;255.1221_13.1 65 126 827 827_CNP0369410 0.0022079972169891855 0.5997809799850413 InChI=1S/C16H18N2O2/c1-18-8-16(20,9-19)6-12-11-3-2-4-13-15(11)10(7-17-13)5-14(12)18/h2-4,6-7,14,17,19-20H,5,8-9H2,1H3 753.0;1549.0;1613.0;1613.0;2020.0;1920.0;1449.0;1349.0;1349.0;1158.0;1672.0;1592.0;1492.0;1978.0;1392.0;1392.0;1492.0;1592.0;653.0;1877.0;753.0;1977.0;2284.0;2021.0;1044.0;1406.0;1017.0;796.0;917.0;1877.0;1044.0;1144.0;1244.0;796.0;796.0;696.0;796.0;1977.0;1877.0;1256.0;1920.0;1156.0;1877.0;1613.0;1713.0;1977.0;1877.0;2020.0;1877.0;1977.0;1977.0;1017.0;1877.0;2021.0;653.0;653.0;753.0;1322.0;1920.0;1878.0;1921.0;1978.0;2021.0;1977.0;1158.0;1877.0;917.0;1017.0;1656.0;2020.0;1920.0;753.0;653.0;753.0;1672.0;1772.0;1058.0;1158.0;1629.0;753.0;653.0;853.0;1508.0;753.0;1324.0;405.0;305.0 2 42.0333:[N]([C])[C];55.0541:[C](=[C])[C][C];56.0491:[C]([C])[N][C];57.0568:[C]([C])[N][C];65.0389:[c]([c])[c][C]=[C];77.0383:[c]([c][c])[c][C]=[C];80.0487:[C](=[C])[C]([C])[N][C];81.0572:[C](=[C])[C]([C])[N][C];82.0646:[C](=[C])[C]([C])[N][C];91.0543:[C]([C][N])([C][O])[O];92.0578:[c]([c])c1[c][c][c]n1;93.0566:[C](=[C])[C]([C])N([C])[C];94.0648:[C](=[C])[C]([C])N([C])[C];95.0498:[c]([C][C][N][C])[c][n];95.0733:[C](=[C])[C]([C])N([C])[C];96.0807:[C](=[C])[C]([C])N([C])[C];97.0844:[C](=[C])[C]([C])N([C])[C];98.0962:[C](=[C])[C]([C])N([C])[C];103.0536:[C]([C][N][C])([C][O])[O];104.0497:c1([C][C])[c]nc([c])[c]1;105.0701:[C]([C][N][C])([C][O])[O];106.0645:c1([C][C])[c]nc([c])[c]1;107.0664:[c][c][c][c]n[c][c][C];109.0764:[c]([C][C]N([C])[C])[c][n];110.0605:[C]1=[C][C]([C]N([C])[C]1)[O];111.0549:[C](=[C]C([C])([C][O])[O])[C];115.0549:C([C])([C][N][C])([C][O])[O];117.058:[c]1[c][c]c2c([c][c]n2)[c]1;117.0697:C([C])([C][N][C])([C][O])[O];118.0651:[c]([c])c1[c]c([C][C])[c]n1;124.0756:[C]1=[C][C]([C]N([C])[C]1[C])[O];125.0793:[C]1=[C][C]([C]N([C])[C]1[C])[O];126.0917:[C]1=[C][C]([C]N([C])[C]1[C])[O];128.052:[c]1[c][c]c2c(c([C])[c]n2)[c]1;128.0603:[c]1[c][c]c2c(c([C])[c]n2)[c]1;130.0642:[c]1[c][c]c2c(c([C])[c]n2)[c]1;131.0687:[c]1[c][c]c2c(c([C])[c]n2)[c]1;132.0798:c1([C][C][N][C])[c]nc([c])[c]1;133.0755:c1([C][C][N][C])[c]nc([c])[c]1;135.0596:[C]1=[C]C([C]N([C])[C]1[C])([C])[O];135.0918:c1([C][C]N([C])[C])[c]n[c][c]1;136.0763:[C]1=[C]C([C]N([C])[C]1[C])([C])[O];137.0707:[c]([c])[c][C]=[C]C([C])([C][O])[O];143.0818:[c]([c])c1c(c([C][C])[c]n1)[c][c];144.0827:[c]([c])c1c(c([C][C])[c]n1)[c][c];145.0797:[c]([c])c1[c]c([C][C][N][C])[c]n1;147.0912:[c]([c])c1[c]c([C][C][N][C])[c]n1;149.1068:c1([C][C]N([C])[C])[c]nc([c])[c]1;151.0861:[c]([c][c])[c][C]=[C]C([C])([C][O])[O];152.0713:[c]([c])[C]=[C]C([C][N][C])([C][O])[O];152.0943:[c]([c][c])[c][C]=[C]C([C])([C][O])[O];153.0688:[c]1[c][c]c2c3c([C][C][C]c13)[c]n2;158.0936:c12[C][C](C(=[C])[c]c1[c]n[c]2)[N][C];162.0553:[c]1[c][c][c][c]c1[C]=[C][C]([C][O])[O];167.0748:[c]1[c][c]c2c3c([C][C]C(=[C])c13)[c]n2;168.0815:[c]1[c][c]c2c3c([C][C]C(=[C])c13)[c]n2;169.1002:[c]1[c][c]c2c3c([C][C]C(=[C])c13)[c]n2;170.0962:[c]1[c][c]c2c3c([C][C]([C]c13)[N])[c]n2;174.1269:[c][c][c]c1[c]c([C][C]N([C])[C])[c]n1;175.0867:[c]1[c][c][c][c]c1[C]=[C]C([C])([C][O])[O];176.0701:[c]1[c][c]c([c]c1[C]=[C][C]([C][O])[O])[n];176.0932:[c]1[c][c][c][c]c1[C]=[C]C([C])([C][O])[O];177.074:[c]1[c][c]c([c]c1[C]=[C][C]([C][O])[O])[n];178.0753:[c]([c][c])[c][C]=[C]C([C][N][C])([C][O])[O];179.0711:[c]1[c][c]c2c3c([C][C](C(=[C])c13)[N])[c]n2;180.0896:[c]([c][c])[c][C]=[C]C([C][N][C])([C][O])[O];184.1116:[c]1[c][c]c2c3c([C][C]([C]c13)[N][C])[c]n2;185.0966:[c]1[c][c]c2c3c([C][C]([C]c13)[N][C])[c]n2;186.1268:[c]([c])c1c(c([C][C]N([C])[C])[c]n1)[c][c];193.0968:c1([C][C]N([C])[C][C]([C][O])[O])[c]n[c][c]1;194.0995:c1([C][C]N([C])[C][C]([C][O])[O])[c]n[c][c]1;195.1033:[c]1[c][c]c2c3c([C][C](C(=[C])c13)[N][C])[c]n2;196.1104:[c]1[c][c]c2c3c([C][C](C(=[C])c13)[N][C])[c]n2;198.128:[c]1[c][c]c2c3c([C][C](C(=[C])c13)[N][C])[c]n2;201.1022:c12[C][C]3C(=[C][C]([C]N3[C])[O])[c]c1[c]n[c]2;202.1056:c12[C][C]3C(=[C][C]([C]N3[C])[O])[c]c1[c]n[c]2;212.1068:[c]1[c][c]c2c3c([C][C]C(=[C][C]([C])[O])c13)[c]n2;213.1034:[c]1[c][c]c2c3c([C][C]C(=[C][C]([C])[O])c13)[c]n2;215.0803:c12[C][C]3C(=[C]C([C][N]3)([C][O])[O])[c]c1[c]n[c]2;226.1225:[c]1[c][c]c2c3c([C][C]4C(=[C][C]([C][N]4)[O])c13)[c]n2;227.0897:[c]1[c][c]c2c3c([C][C]C(=[C][C]([C][O])[O])c13)[c]n2;227.1236:[c]1[c][c]c2c3c([C][C]4C(=[C][C]([C][N]4)[O])c13)[c]n2;228.125:[c]1[c][c]c2c3c([C][C]([C]c13)N([C])[C][C][O])[c]n2;229.0971:[c]1[c][c]c2c3c([C][C]C(=[C][C]([C][O])[O])c13)[c]n2;230.0991:c12[C][C]3C(=[C]C([C]N3[C])([C][O])[O])[c]c1[c]n[c]2;254.1168:[c]1[c][c]c2c3c([C][C]4C(=[C]C([C][N]4)([C][O])[O])c13)[c]n2;255.1221:[c]1[c][c]c2c3c([C][C]4C(=[C]C([C][N]4)([C][O])[O])c13)[c]n2 270.136827816 CNP0331035 C16H18N2O2 42.0333:[C2H5N-H]+;55.0541:[C4H4+2H]+H+;56.0491:[C3H6N]+;57.0568:[C3H6N]+H+;65.0389:[C5H3+H]+H+;77.0383:[C6H4]+H+;80.0487:[C5H7N-H]+;81.0572:[C5H7N]+;82.0646:[C5H7N]+H+;91.0543:[C3H6NO2+2H]+H+;92.0578:[C6H4N+H]+H+;93.0566:[C6H9N-2H]+;94.0648:[C6H9N-H]+;95.0498:[C5H8N2-H]+;95.0733:[C6H9N]+;96.0807:[C6H9N]+H+;97.0844:[C6H9N+H]+H+;98.0962:[C6H9N+2H]+H+;103.0536:[C4H9NO2]+;104.0497:[C7H6N]+;105.0701:[C4H9NO2+H]+H+;106.0645:[C7H6N+H]+H+;107.0664:[C7H7N+H]+H+;109.0764:[C6H10N2-H]+;110.0605:[C6H7NO]+H+;111.0549:[C6H8O2-H]+;115.0549:[C5H10NO2-H]+;117.058:[C8H5N+H]+H+;117.0697:[C5H10NO2]+H+;118.0651:[C8H7N]+H+;124.0756:[C7H9NO]+H+;125.0793:[C7H9NO+H]+H+;126.0917:[C7H9NO+2H]+H+;128.052:[C9H7N-H]+;128.0603:[C9H7N-H]+;130.0642:[C9H7N]+H+;131.0687:[C9H7N+H]+H+;132.0798:[C8H9N2-H]+;133.0755:[C8H9N2]+;135.0596:[C8H11NO-2H]+;135.0918:[C8H10N2]+H+;136.0763:[C8H11NO-H]+;137.0707:[C8H9O2]+;143.0818:[C10H8N]+H+;144.0827:[C10H8N+H]+H+;145.0797:[C9H10N2-H]+;147.0912:[C9H10N2]+H+;149.1068:[C9H11N2+H]+H+;151.0861:[C9H10O2]+H+;152.0713:[C8H11NO2-H]+;152.0943:[C9H10O2+H]+H+;153.0688:[C11H8N-H]+;158.0936:[C10H9N2]+H+;162.0553:[C10H8O2+H]+H+;167.0748:[C12H9N]+;168.0815:[C12H9N]+H+;169.1002:[C12H9N+H]+H+;170.0962:[C11H8N2+H]+H+;174.1269:[C11H13N2]+H+;175.0867:[C11H10O2]+H+;176.0701:[C10H9NO2]+H+;176.0932:[C11H10O2+H]+H+;177.074:[C10H9NO2+H]+H+;178.0753:[C10H13NO2-H]+;179.0711:[C12H9N2-2H]+;180.0896:[C10H13NO2]+H+;184.1116:[C12H11N2]+H+;185.0966:[C12H11N2+H]+H+;186.1268:[C12H13N2]+H+;193.0968:[C10H14N2O2-H]+;194.0995:[C10H14N2O2]+;195.1033:[C13H12N2-H]+;196.1104:[C13H12N2]+;198.128:[C13H12N2+H]+H+;201.1022:[C12H11N2O+H]+H+;202.1056:[C12H11N2O+2H]+H+;212.1068:[C14H12NO+H]+H+;213.1034:[C14H12NO+2H]+H+;215.0803:[C12H12N2O2-H]+;226.1225:[C14H12N2O+H]+H+;227.0897:[C14H13NO2]+;227.1236:[C14H12N2O+2H]+H+;228.125:[C14H13N2O+2H]+H+;229.0971:[C14H13NO2+H]+H+;230.0991:[C13H15N2O2-H]+;254.1168:[C15H15N2O2-H]+;255.1221:[C15H15N2O2]+ UHFFFAOYSA KCHBNRCSCHMJFD 766.8164305332184 42.0333_9.1;55.0541_11.4;56.0491_14.9;57.0568_11.4;65.0389_13.8;77.0383_10.4;80.0487_15.3;81.0572_16.2;82.0646_50.9;91.0543_435.9;92.0578_21.8;93.0566_12.7;94.0648_30.9;95.0498_16.5;95.0733_8.5;96.0807_399.6;97.0844_25.4;98.0962_181.6;103.0536_49.0;104.0497_16.9;105.0701_32.7;106.0645_59.9;107.0664_12.9;109.0764_59.9;110.0605_34.5;111.0549_23.6;115.0549_18.2;117.058_13.1;117.0697_16.0;118.0651_56.3;124.0756_290.6;125.0793_30.9;126.0917_103.5;128.052_10.9;128.0603_9.8;130.0642_21.8;131.0687_8.7;132.0798_23.6;133.0755_18.0;135.0596_27.2;135.0918_15.1;136.0763_43.6;137.0707_52.7;143.0818_9.4;144.0827_9.6;145.0797_7.6;147.0912_18.0;149.1068_10.4;151.0861_32.7;152.0713_27.2;152.0943_326.9;153.0688_9.1;158.0936_10.7;162.0553_90.8;167.0748_12.2;168.0815_14.9;169.1002_9.6;170.0962_13.4;174.1269_18.0;175.0867_20.0;176.0701_94.5;176.0932_10.5;177.074_8.4;178.0753_11.4;179.0711_12.2;180.0896_58.1;184.1116_38.1;185.0966_7.4;186.1268_21.8;193.0968_999.0;194.0995_65.4;195.1033_16.2;196.1104_7.3;198.128_21.8;201.1022_635.7;202.1056_69.0;212.1068_74.5;213.1034_14.2;215.0803_7.8;226.1225_32.7;227.0897_9.1;227.1236_7.3;228.125_70.8;229.0971_563.1;230.0991_85.4;254.1168_87.2;255.1221_13.1 87 126 827 827_CNP0331035 0.0022399945691036903 0.5100970507257618 InChI=1S/C15H23ClO2/c1-10(6-5-7-15(3,4)18)12-9-13(16)11(2)8-14(12)17/h8-10,17-18H,5-7H2,1-4H3 708.0;1562.0;908.0;1762.0;1772.0;908.0;1572.0;1562.0;786.0;886.0;1772.0;1572.0;1572.0;1672.0;1772.0;786.0;686.0;786.0;886.0;1772.0;1772.0;786.0;686.0;1772.0;1672.0;1772.0;1772.0;908.0;1572.0;708.0;348.0;1584.0;1684.0;1784.0;1572.0;1672.0;808.0;908.0;1224.0;1224.0;1324.0;348.0;448.0;1572.0;898.0;798.0;698.0;1684.0;1572.0;1672.0;1324.0;1224.0;1324.0;1224.0;1324.0;448.0;348.0 2 55.0541:[C]([C])([C])[C];65.0389:c([C])([c])[c][c];67.0545:[C]([C])[C]([C])[C];79.0203:c([C])([c][c][O])[c];79.0544:[C]([C])[C]([C])[c][c];81.0704:[C][C][C][C]([C])[C];83.0596:[C]([C])([C])[c][c][O];95.0498:c([C])([c][c][O])[c][c];105.0449:c1([C])[c]c([c][c][c]1)[O];109.0764:c1([C])[c]c([c][c][c]1)[O];117.058:[C]([C])([C])[c][c][c]Cl;123.0918:[C]([C])([C])[c]c([c][c][C])[O];124.0995:[C]([C])([C])[c]c([c][c][C])[O];130.0642:[C]([C])[C]([C])[c][c][c]Cl;131.0687:[C]([C])[C]([C])[c][c][c]Cl;133.0755:[C]([C])c1[c][c]c([C])[c]c1[O];135.0918:[C]([C])c1[c][c]c([C])[c]c1[O];136.0763:[C]([C])c1[c][c]c([C])[c]c1[O];137.1052:[C]([C])c1[c][c]c([C])[c]c1[O];145.0797:[C]([C][C])[C]([C])[c][c][c]Cl;146.0597:[C]([C])([C])c([c][c]Cl)[c][O];147.0912:[C]([C])([C])c1[c][c]c([C])[c]c1[O];149.1068:[C]([C])([C])c1[c][c]c([C])[c]c1[O];153.1019:[C]([C][C]C([C])([C])[O])[C][c][c][O];154.1057:[C]([C][C]C([C])([C])[O])[C][c][c][O];158.0936:[C]([C])[C]([C])[c][c]c([c][C])Cl;166.1058:[C]([C][C]C([C])([C])[O])[C][c]c([c])[O];168.0815:[C]([C])([C])c1[c]c(c([C])[c][c]1)Cl;170.0962:[C]([C][C])[C]([C])[c][c]c([c][C])Cl;179.0711:[C]([C])[C]([C])c1[c]c(c([C])[c][c]1)Cl;184.0703:[C]([C])([C])c1[c]c(c([C])[c]c1[O])Cl;184.1116:[C]([C][C][C]([C])[C])[C]([C])[c][c][c]Cl;185.0966:[C]([C][C][C]([C])[C])[C]([C])[c][c][c]Cl;186.1268:[C]([C][C][C]([C])[C])[C]([C])[c][c][c]Cl;187.0869:[C]([C][C]C([C])([C])[O])[C][c][c][c]Cl;188.0943:[C]([C][C]C([C])([C])[O])[C][c][c][c]Cl;195.1033:[C]([C][C])[C]([C])c1[c]c(c([C])[c][c]1)Cl;196.1104:[C]([C][C])[C]([C])c1[c]c(c([C])[c][c]1)Cl;201.1022:[C]([C][C]C([C])([C])[O])[C]([C])[c][c][c]Cl;202.1056:[C]([C][C]C([C])([C])[O])[C]([C])[c][c][c]Cl;203.1083:[C]([C][C]C([C])([C])[O])[C]([C])[c][c][c]Cl;212.1068:[C]([C][C])[C]([C])c1[c]c(c([C])[c]c1[O])Cl;213.1034:[C]([C][C])[C]([C])c1[c]c(c([C])[c]c1[O])Cl;215.0803:[C]([C][C]C([C])([C])[O])[C]c([c][c]Cl)[c][O];215.1546:[C]([C][C]C([C])([C])[O])[C]([C])c1[c][c]c([C])[c][c]1;216.159:[C]([C][C]C([C])([C])[O])[C]([C])c1[c][c]c([C])[c][c]1;217.1595:[C]([C][C]C([C])([C])[O])[C]([C])c1[c][c]c([C])[c][c]1;225.136:[C]([C][C][C]([C])[C])[C]([C])[c][c]c(c([C])[c])Cl;226.1225:[C]([C][C]C([C])([C])[O])[C][c][c]c(c([C])[c])Cl;227.0897:[C]([C][C]C([C])([C])[O])[C]c([c][c]Cl)c([c])[O];227.1236:[C]([C][C]C([C])([C])[O])[C]([C])[c][c]c([c][C])Cl;228.125:[C]([C][C]C([C])([C])[O])[C]([C])[c][c]c([c][C])Cl;229.0971:[C]([C][C]C([C])([C])[O])[C]([C])c([c][c]Cl)[c][O];230.0991:[C]([C][C]C([C])([C])[O])[C]([C])c([c][c]Cl)[c][O];243.1491:[C]([C][C]C([C])([C])[O])[C]([C])[c][c]c(c([C])[c])Cl;254.1168:[C]([C][C]C([C])([C])[O])[C]c1[c]c(c([C])[c]c1[O])Cl;255.1221:[C]([C][C]C([C])([C])[O])[C]c1[c]c(c([C])[c]c1[O])Cl 270.138657656 CNP0296221 C15H23ClO2 55.0541:[C4H7]+;65.0389:[C5H5]+;67.0545:[C5H9-2H]+;79.0203:[C5H5O-2H]+;79.0544:[C6H9-2H]+;81.0704:[C6H11-2H]+;83.0596:[C5H7O]+;95.0498:[C6H6O]+H+;105.0449:[C7H6O-H]+;109.0764:[C7H6O+2H]+H+;117.058:[C6H7Cl+2H]+H+;123.0918:[C8H11O]+;124.0995:[C8H11O]+H+;130.0642:[C7H9Cl+H]+H+;131.0687:[C7H9Cl+2H]+H+;133.0755:[C9H10O-H]+;135.0918:[C9H10O]+H+;136.0763:[C9H10O+H]+H+;137.1052:[C9H10O+2H]+H+;145.0797:[C8H11Cl+2H]+H+;146.0597:[C7H8ClO+2H]+H+;147.0912:[C10H12O-H]+;149.1068:[C10H12O]+H+;153.1019:[C9H15O2-2H]+;154.1057:[C9H15O2-H]+;158.0936:[C9H12Cl+2H]+H+;166.1058:[C10H16O2-2H]+;168.0815:[C10H10Cl+2H]+H+;170.0962:[C10H14Cl]+H+;179.0711:[C11H12Cl]+;184.0703:[C10H12ClO]+H+;184.1116:[C11H16Cl]+H+;185.0966:[C11H16Cl+H]+H+;186.1268:[C11H16Cl+2H]+H+;187.0869:[C10H15ClO]+H+;188.0943:[C10H15ClO+H]+H+;195.1033:[C12H14Cl+H]+H+;196.1104:[C12H14Cl+2H]+H+;201.1022:[C11H18ClO]+;202.1056:[C11H18ClO]+H+;203.1083:[C11H18ClO+H]+H+;212.1068:[C12H16ClO]+H+;213.1034:[C12H16ClO+H]+H+;215.0803:[C11H16ClO2]+;215.1546:[C15H21O-2H]+;216.159:[C15H21O-H]+;217.1595:[C15H21O]+;225.136:[C14H20Cl+H]+H+;226.1225:[C13H19ClO]+;227.0897:[C12H17ClO2-H]+;227.1236:[C13H21ClO-H]+;228.125:[C13H21ClO]+;229.0971:[C12H19ClO2-H]+;230.0991:[C12H19ClO2]+;243.1491:[C14H22ClO+H]+H+;254.1168:[C14H20ClO2-H]+;255.1221:[C14H20ClO2]+ UHFFFAOYSA JXSKGYZXAKXXPS 652.1560581544385 55.0541_11.4;65.0389_13.8;67.0545_10.0;79.0203_8.7;79.0544_9.3;81.0704_8.9;83.0596_17.4;95.0498_16.5;105.0449_8.5;109.0764_59.9;117.058_13.1;123.0918_27.2;124.0995_61.8;130.0642_21.8;131.0687_8.7;133.0755_18.0;135.0918_15.1;136.0763_43.6;137.1052_7.8;145.0797_7.6;146.0597_21.8;147.0912_18.0;149.1068_10.4;153.1019_161.7;154.1057_15.8;158.0936_10.7;166.1058_17.6;168.0815_14.9;170.0962_13.4;179.0711_12.2;184.0703_9.6;184.1116_38.1;185.0966_7.4;186.1268_21.8;187.0869_47.2;188.0943_16.3;195.1033_16.2;196.1104_7.3;201.1022_635.7;202.1056_69.0;203.1083_8.0;212.1068_74.5;213.1034_14.2;215.0803_7.8;215.1546_65.4;216.159_13.8;217.1595_8.2;225.136_10.5;226.1225_32.7;227.0897_9.1;227.1236_7.3;228.125_70.8;229.0971_563.1;230.0991_85.4;243.1491_653.9;254.1168_87.2;255.1221_13.1 57 126 827 827_CNP0296221 0.002084701934098388 0.3318499340181006 InChI=1S/C21H18/c1-14(2)19-13-17-9-5-6-10-18(17)20-11-15-7-3-4-8-16(15)12-21(19)20/h3-14H,1-2H3 1224.0;1572.0;2448.0;1324.0;1572.0;1224.0;2548.0;2548.0;2448.0;1324.0;1324.0;1224.0;2448.0;1224.0;1572.0;1672.0;1672.0;1224.0;1324.0;2448.0;1324.0;1224.0;2448.0;2448.0;1224.0;1324.0;1324.0;348.0;448.0;1324.0;448.0;1324.0;348.0;1224.0 2 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270.140850576 CNP0306023 C21H18 55.0541:[C4H7]+;65.0389:[C5H4]+H+;67.0545:[C5H8-H]+;77.0383:[C6H4]+H+;79.0544:[C6H8-H]+;81.0704:[C6H8]+H+;91.0543:[C7H5+H]+H+;92.0578:[C7H8]+;103.0536:[C8H6]+H+;105.0701:[C8H9]+;115.0549:[C9H6]+H+;117.0697:[C9H8]+H+;128.052:[C10H6+H]+H+;128.0603:[C10H6+H]+H+;143.0818:[C11H12-H]+;144.0827:[C11H12]+;152.0713:[C12H7]+H+;153.0688:[C12H9]+;162.0553:[C13H7-H]+;167.0748:[C13H12-H]+;168.0815:[C13H12]+;169.1002:[C13H12]+H+;176.0701:[C14H7]+H+;177.074:[C14H7+H]+H+;178.0753:[C14H11-H]+;180.0896:[C14H13-H]+;193.0968:[C15H14-H]+;194.0995:[C15H14]+;215.0803:[C17H11]+;227.0897:[C18H11]+;229.0971:[C18H11+H]+H+;230.0991:[C18H15-H]+;254.1168:[C20H15-H]+;255.1221:[C20H15]+ UHFFFAOYSA NQCBZBMGMJCOBP 424.2681751641915 55.0541_11.4;65.0389_13.8;67.0545_10.0;77.0383_10.4;79.0544_9.3;81.0704_8.9;91.0543_435.9;92.0578_21.8;103.0536_49.0;105.0701_32.7;115.0549_18.2;117.0697_16.0;128.052_10.9;128.0603_9.8;143.0818_9.4;144.0827_9.6;152.0713_27.2;153.0688_9.1;162.0553_90.8;167.0748_12.2;168.0815_14.9;169.1002_9.6;176.0701_94.5;177.074_8.4;178.0753_11.4;180.0896_58.1;193.0968_999.0;194.0995_65.4;215.0803_7.8;227.0897_9.1;229.0971_563.1;230.0991_85.4;254.1168_87.2;255.1221_13.1 34 126 827 827_CNP0306023 0.0018356361662665351 0.2782694933908005 InChI=1S/C21H18/c1-4-10-18(11-5-1)16-21(20-14-8-3-9-15-20)17-19-12-6-2-7-13-19/h1-16H,17H2 1772.0;1672.0;1224.0;1324.0;1572.0;348.0;448.0;1772.0;1572.0;348.0;1572.0;348.0;1672.0;2648.0;448.0;696.0;348.0;896.0;348.0;348.0;796.0;696.0;1572.0;1572.0;2648.0;1324.0;1672.0;1772.0 2 55.0541:[c]([c])[c][C];65.0389:[c]([c][c][c])[c];67.0545:[c]([c][c][c])[c];77.0383:[c]1[c][c][c][c][c]1;79.0544:[c]1[c][c][c][c][c]1;81.0704:[c]([c])c([c][c])[C];91.0543:[c]1[c][c][c]c([c]1)[C];92.0578:[c]1[c][c][c]c([c]1)[C];103.0536:[c]1[c][c][c]c([c]1)[C]=[C];105.0701:[c]1[c][c][c]c([c]1)[C]=[C];115.0549:[c]1[c][c][c]c([c]1)C(=[C])[C];117.0697:[c]1[c][c][c]c([c]1)C(=[C])[C];128.052:[c]1[c][c][c]c([c]1)C(=[C])[C][c];128.0603:[c]1[c][c][c]c([c]1)C(=[C])[C][c];143.0818:[c]1[c][c][c]c([c]1)C(=[C][c][c])[C];144.0827:[c]1[c][c][c]c([c]1)C(=[C][c][c])[C];152.0713:[c]1[c][c][c]c([c]1)[C]=[C]c([c][c])[c];153.0688:[c]1[c][c][c]c([c]1)[C]=[C]c([c][c])[c];167.0748:[c]1[c][c][c]c([c]1)[C]=[C]c([c][c])[c][c];168.0815:[c]1[c][c][c]c([c]1)C(=[C]c([c][c])[c])[C];169.1002:[c]1[c][c][c]c([c]1)C(=[C]c([c][c])[c])[C];177.074:[c]1[c][c][c]c([c]1)C(=[C]c([c][c])[c])[C][c];178.0753:[c]1[c][c][c]c([c]1)[C]=[C]c2[c][c][c][c][c]2;180.0896:[c]1[c][c][c]c([c]1)[C]=[C]c2[c][c][c][c][c]2;193.0968:[c]1[c][c][c]c([c]1)[C]C(=[C])c2[c][c][c][c][c]2;194.0995:[c]1[c][c][c]c([c]1)[C]C(=[C])c2[c][c][c][c][c]2;229.0971:[c]1[c][c][c]c([c]1)C(=[C]c([c][c])[c][c])[C]c([c][c])[c];230.0991:[c]1[c][c][c]c([c]1)[C]C(=[C][c][c][c])c2[c][c][c][c][c]2 270.140850576 CNP0023601 C21H18 55.0541:[C4H4+2H]+H+;65.0389:[C5H5]+;67.0545:[C5H5+H]+H+;77.0383:[C6H5]+;79.0544:[C6H5+H]+H+;81.0704:[C6H6+2H]+H+;91.0543:[C7H7]+;92.0578:[C7H7]+H+;103.0536:[C8H6]+H+;105.0701:[C8H6+2H]+H+;115.0549:[C9H8-H]+;117.0697:[C9H8]+H+;128.052:[C10H8]+;128.0603:[C10H8]+;143.0818:[C11H9+H]+H+;144.0827:[C11H9+2H]+H+;152.0713:[C12H9-H]+;153.0688:[C12H9]+;167.0748:[C13H10]+H+;168.0815:[C13H11]+H+;169.1002:[C13H11+H]+H+;177.074:[C14H11-2H]+;178.0753:[C14H11-H]+;180.0896:[C14H11]+H+;193.0968:[C15H13]+;194.0995:[C15H13]+H+;229.0971:[C18H15-2H]+;230.0991:[C18H15-H]+ UHFFFAOYSA MPGSUCSBAFDCBN 355.7658991679637 55.0541_11.4;65.0389_13.8;67.0545_10.0;77.0383_10.4;79.0544_9.3;81.0704_8.9;91.0543_435.9;92.0578_21.8;103.0536_49.0;105.0701_32.7;115.0549_18.2;117.0697_16.0;128.052_10.9;128.0603_9.8;143.0818_9.4;144.0827_9.6;152.0713_27.2;153.0688_9.1;167.0748_12.2;168.0815_14.9;169.1002_9.6;177.074_8.4;178.0753_11.4;180.0896_58.1;193.0968_999.0;194.0995_65.4;229.0971_563.1;230.0991_85.4 28 126 827 827_CNP0023601 0.0017416666966914122 1.0 InChI=1S/C15H18N2O2/c18-14-11-16(10-8-12-5-2-1-3-6-12)15(19)13-7-4-9-17(13)14/h1-3,5-6,13H,4,7-11H2 753.0;448.0;348.0;448.0;1729.0;710.0;610.0;610.0;1496.0;1553.0;653.0 2 79.0541:[c]1[c][c][c][c][c]1;91.0542:[c]1[c][c][c]c([c]1)[C];93.0695:[c]1[c][c][c]c([c]1)[C];95.0846:[c]([c])c([c][c])[C][C];118.0646:[c]1[c][c][c]c([c]1)[C][C][N];119.0662:[c]1[c][c][c]c([c]1)[C][C][N];120.0814:[c]1[c][c][c]c([c]1)[C][C][N];175.087:[c]1[c][c][c]c([c]1)[C][C]N([C][C])[C]=O;203.1543:[c]1[c][c][c]c([c]1)[C][C][N][C][C]2[C][C][C][N]2;231.15:[c]1[c][c][c]c([c]1)[C][C]N([C])C([C]2[C][C][C][N]2)=O;232.1522:[c]1[c][c][c]c([c]1)[C][C]N([C])C([C]2[C][C][C][N]2)=O 258.136827816 CNP0369579 C15H18N2O2 79.0541:[C6H5+H]+H+;91.0542:[C7H7]+;93.0695:[C7H7+H]+H+;95.0846:[C7H8+2H]+H+;118.0646:[C8H9N-H]+;119.0662:[C8H9N]+;120.0814:[C8H9N]+H+;175.087:[C11H11NO+H]+H+;203.1543:[C13H16N2+2H]+H+;231.15:[C14H18N2O]+H+;232.1522:[C14H18N2O+H]+H+ UHFFFAOYSA MVNBAVQHXXMXAO 393.9493716917326 79.0541_126.7;91.0542_999.0;93.0695_87.4;95.0846_80.3;118.0646_713.6;119.0662_85.6;120.0814_94.5;175.087_392.5;203.1543_148.1;231.15_874.1;232.1522_249.8 11 17 615 615_CNP0369579 1.0 0.9992108212425254 InChI=1S/C15H18N2O2/c1-11-4-6-12(7-5-11)9-16-10-14(18)17-8-2-3-13(17)15(16)19/h4-7,13H,2-3,8-10H2,1H3 753.0;896.0;348.0;448.0;1729.0;710.0;610.0;610.0;1349.0;1553.0;653.0 2 79.0541:[c]1[c][c][c][c][c]1;91.0542:[c]1[c]c([C])[c][c][c]1;93.0695:[c]1[c]c([C])[c][c][c]1;95.0846:[c]([c][c][C])c([c])[C];118.0646:[c]1[c]c([C])[c][c]c1[C][N];119.0662:[c]1[c]c([C])[c][c]c1[C][N];120.0814:[c]1[c]c([C])[c][c]c1[C][N];175.087:[c]1[c]c([C])[c][c]c1[C]N([C])C([C])=O;203.1543:[C]1[C][C][N][C]1[C][N][C]c2[c][c]c([C])[c][c]2;231.15:[C]1[C][C][N][C]1C(N([C]c2[c][c]c([C])[c][c]2)[C])=O;232.1522:[C]1[C][C][N][C]1C(N([C]c2[c][c]c([C])[c][c]2)[C])=O 258.136827816 CNP0346886 C15H18N2O2 79.0541:[C6H4+2H]+H+;91.0542:[C7H7]+;93.0695:[C7H7+H]+H+;95.0846:[C7H8+2H]+H+;118.0646:[C8H9N-H]+;119.0662:[C8H9N]+;120.0814:[C8H9N]+H+;175.087:[C11H12NO]+H+;203.1543:[C13H16N2+2H]+H+;231.15:[C14H18N2O]+H+;232.1522:[C14H18N2O+H]+H+ UHFFFAOYSA ZYCYATCPZWWOSN 393.638475216073 79.0541_126.7;91.0542_999.0;93.0695_87.4;95.0846_80.3;118.0646_713.6;119.0662_85.6;120.0814_94.5;175.087_392.5;203.1543_148.1;231.15_874.1;232.1522_249.8 11 17 615 615_CNP0346886 0.011587068806388082 0.9377327158413142 InChI=1S/C15H18N2O2/c1-10(2)15(19)16-7-11-6-12(9-16)13-4-3-5-14(18)17(13)8-11/h3-5,11-12H,1,6-9H2,2H3 753.0;1306.0;1306.0;1406.0;1306.0;1449.0;1349.0;1349.0;610.0;1760.0;653.0 2 79.0218:[c]([c][c]c=O)[c];79.0541:[c]([c][c])[c][C][C];91.0542:[c]([c][c])[c][C]([C])[C];93.0695:[c]([c][c])[c][C]([C])[C];118.0646:[c]([c][c])c1[C][C][C][C]n1;119.0662:[c]([c][c])c1[C][C][C][C]n1;120.0814:[c]([c][c])c1[C][C][C][C]n1;175.087:[c]1[c][c]c(n2[C][C]([C][C]([C])c12)[C])=O;203.1543:[c]([c])c1[C]2[C][C]([C]N([C]2)[C]C(=[C])[C])[C]n1;231.15:[c]([c][c])c1[C]2[C][C]([C]N([C]2)C(C(=[C])[C])=O)[C]n1;232.1522:[c]([c][c])c1[C]2[C][C]([C]N([C]2)C(C(=[C])[C])=O)[C]n1 258.136827816 CNP0369291 C15H18N2O2 79.0218:[C5H3O]+;79.0541:[C6H6]+H+;91.0542:[C7H8-H]+;93.0695:[C7H8]+H+;118.0646:[C8H9N-H]+;119.0662:[C8H9N]+;120.0814:[C8H9N]+H+;175.087:[C11H13NO]+;203.1543:[C13H17N2+H]+H+;231.15:[C14H18N2O]+H+;232.1522:[C14H18N2O+H]+H+ UHFFFAOYSA IQIHVBWEZDWFGF 369.4192142204678 79.0218_114.2;79.0541_126.7;91.0542_999.0;93.0695_87.4;118.0646_713.6;119.0662_85.6;120.0814_94.5;175.087_392.5;203.1543_148.1;231.15_874.1;232.1522_249.8 11 17 615 615_CNP0369291 0.01127777945569163 0.9302947822625928 InChI=1S/C15H18N2O2/c1-10(2)7-14-15(19)17-12(9-16-14)8-11-3-5-13(18)6-4-11/h3-6,9-10,18H,7-8H2,1-2H3,(H,17,19) 753.0;1672.0;1572.0;808.0;2034.0;896.0;1377.0;1477.0;1201.0;1101.0;1977.0;653.0 2 79.0218:[c]([c][c])c([c])[O];79.0541:[c][c]c([c][c])[C];91.0542:[c]1[c]c([c][c][c]1)[C];93.0695:[c][c]c([c])[C][c][c];97.0401:[c]1[c]n[c]c(n1)=O;118.0646:[c]1[c]c([c][c][c]1)[C][c][n];119.0662:[c]1[c]c([c][c][c]1)[C][c][n];120.0814:[C]([C])([C])[C][c]n[c][c][C];175.087:[c]1[c]c([c][c]c1[O])[C]c([c]n[c])[n];203.1543:[c][c]c([c][c])[C]c([c]n[c][C][C]([C])[C])[n];231.15:[c]1[c]c([c][c]c1[O])[C]c([c]n[c][C][C]([C])[C])[n];232.1522:[c]1[c]c([c][c]c1[O])[C]c([c]n[c][C][C]([C])[C])[n] 258.136827816 CNP0209042 C15H18N2O2 79.0218:[C5H4O-H]+;79.0541:[C6H6]+H+;91.0542:[C7H5+H]+H+;93.0695:[C7H6+2H]+H+;97.0401:[C4H2N2O+2H]+H+;118.0646:[C8H6N+H]+H+;119.0662:[C8H6N+2H]+H+;120.0814:[C8H12N-2H]+;175.087:[C10H9N2O+H]+H+;203.1543:[C13H17N2+H]+H+;231.15:[C14H18N2O]+H+;232.1522:[C14H18N2O+H]+H+ UHFFFAOYSA QHLKSESIIKJUHS 366.4890449604456 79.0218_114.2;79.0541_126.7;91.0542_999.0;93.0695_87.4;97.0401_103.5;118.0646_713.6;119.0662_85.6;120.0814_94.5;175.087_392.5;203.1543_148.1;231.15_874.1;232.1522_249.8 12 17 615 615_CNP0209042 0.013863783759918447 0.921406417871231 InChI=1S/C15H18N2O2/c18-14-13-8-4-5-9-17(13)15(19)12(16-14)10-11-6-2-1-3-7-11/h1-3,6-7,12-13H,4-5,8-10H2,(H,16,18) 753.0;1934.0;448.0;348.0;448.0;1406.0;961.0;961.0;1061.0;1449.0;653.0 2 79.0218:[c]([c])[C][C][C]=O;79.0541:[c]1[c][c][c][c][c]1;91.0542:[c]1[c][c][c]c([c]1)[C];93.0695:[c]1[c][c][c]c([c]1)[C];97.0401:[C]([C])[N][C]C(=[N])[O];118.0646:[c]1[c][c][c]c([c]1)[C][C][N];119.0662:[c]1[c][c][c]c([c]1)[C][C][N];120.0814:[c]1[c][c][c]c([c]1)[C][C][N];175.087:[c]1[c][c][c]c([c]1)[C][C]C(N([C])[C])=O;231.15:[c]1[c][c][c]c([c]1)[C][C]N=C([C]2[C][C][C][C][N]2)[O];232.1522:[c]1[c][c][c]c([c]1)[C][C]N=C([C]2[C][C][C][C][N]2)[O] 258.136827816 CNP0353002 C15H18N2O2 79.0218:[C5H4O-H]+;79.0541:[C6H5+H]+H+;91.0542:[C7H7]+;93.0695:[C7H7+H]+H+;97.0401:[C4H6N2O-H]+;118.0646:[C8H8N]+;119.0662:[C8H8N]+H+;120.0814:[C8H8N+H]+H+;175.087:[C11H11NO+H]+H+;231.15:[C14H18N2O]+H+;232.1522:[C14H18N2O+H]+H+ UHFFFAOYSA KBROKGQCALWRSB 362.9874793931015 79.0218_114.2;79.0541_126.7;91.0542_999.0;93.0695_87.4;97.0401_103.5;118.0646_713.6;119.0662_85.6;120.0814_94.5;175.087_392.5;231.15_874.1;232.1522_249.8 11 17 615 615_CNP0353002 0.011512081388924804 0.8825965638432909 InChI=1S/C15H18N2O2/c18-7-2-1-6-16-9-12-8-13(11-16)14-4-3-5-15(19)17(14)10-12/h3-5,12-13,18H,6-11H2 753.0;1306.0;1306.0;1406.0;1306.0;1244.0;1144.0;1044.0;610.0;653.0 2 79.0218:[c]([c][c]c=O)[c];79.0541:[c]([c][c])[c][C][C];91.0542:[c]([c][c])[c][C]([C])[C];93.0695:[c]([c][c])[c][C]([C])[C];118.0646:[C]#C[C]N1[C][C][C][C][C]1;119.0662:[C]#C[C]N1[C][C][C][C][C]1;120.0814:[C]#C[C]N1[C][C][C][C][C]1;175.087:[c]1[c][c]c(n2[C][C]([C][C]([C])c12)[C])=O;231.15:C(#C[C]N1[C][C]2[C][C]([C]1)c([c][c][c])n[C]2)[C][O];232.1522:C(#C[C]N1[C][C]2[C][C]([C]1)c([c][c][c])n[C]2)[C][O] 258.136827816 CNP0367538 C15H18N2O2 79.0218:[C5H3O]+;79.0541:[C6H6]+H+;91.0542:[C7H8-H]+;93.0695:[C7H8]+H+;118.0646:[C8H10N-2H]+;119.0662:[C8H10N-H]+;120.0814:[C8H10N]+;175.087:[C11H13NO]+;231.15:[C14H18N2O]+H+;232.1522:[C14H18N2O+H]+H+ UHFFFAOYSA YMPARQHFOKPMLE 347.6983617833466 79.0218_114.2;79.0541_126.7;91.0542_999.0;93.0695_87.4;118.0646_713.6;119.0662_85.6;120.0814_94.5;175.087_392.5;231.15_874.1;232.1522_249.8 10 17 615 615_CNP0367538 0.010913747650468097 0.8724518325198027 InChI=1S/C15H18N2O2/c1-11-2-3-13-12(9-15(18)19-14(13)8-11)10-17-6-4-16-5-7-17/h2-3,8-9,16H,4-7,10H2,1H3 808.0;1932.0;1920.0;1058.0;708.0;405.0;1072.0;708.0 2 79.0218:[c]([c])[c]c([c])o;79.0541:[c]([c]c([C])[c])[c];86.0954:[C]([C])N([C][C])[C];91.0542:[c]1[c]c([C])[c][c][c]1;175.087:[c]1[c]c([C])[c]c2c1c([c]c(=O)o2)[C];203.1543:[c]1[c]c([C])[c][c]c1[c][C]N2[C][C][N][C][C]2;231.15:[c]1[c]c([C])[c]c(c1c([c])[C]N2[C][C][N][C][C]2)o;232.1522:[c]1[c]c([C])[c]c(c1c([c])[C]N2[C][C][N][C][C]2)o 258.136827816 CNP0194016 C15H18N2O2 79.0218:[C5H3O]+;79.0541:[C6H6]+H+;86.0954:[C5H10N+H]+H+;91.0542:[C7H6]+H+;175.087:[C11H9O2+H]+H+;203.1543:[C13H17N2+H]+H+;231.15:[C14H18N2O]+H+;232.1522:[C14H18N2O+H]+H+ UHFFFAOYSA OKJVOMAJPDVZJV 343.701851252477 79.0218_114.2;79.0541_126.7;86.0954_71.4;91.0542_999.0;175.087_392.5;203.1543_148.1;231.15_874.1;232.1522_249.8 8 17 615 615_CNP0194016 0.010711778512804549 0.8533103552067198 InChI=1S/C15H18N2O2/c1-10(2)9-16-13-8-6-5-7-12(13)14(18)17(11(3)4)15(16)19/h5-8,11H,1,9H2,2-4H3 710.0;1834.0;1553.0;1115.0;1977.0;1877.0;1877.0;710.0;610.0 2 79.0218:[c]([c])[c][c]c=O;91.0542:[c]1[c][c]c([c][c]1)[c];97.0401:[C]([C])([C])nc([n])=O;118.0646:[c]([c])c([c])n[C]C(=[C])[C];119.0662:[c]([c])c([c])n[C]C(=[C])[C];120.0814:[c]([c])c([c])n[C]C(=[C])[C];175.087:[c]1[c][c]c(c([c]1)n[C]C(=[C])[C])c=O;231.15:[c]1[c][c]c(c([c]1)n[C]C(=[C])[C])c(n[C]([C])[C])=O;232.1522:[c]1[c][c]c(c([c]1)n[C]C(=[C])[C])c(n[C]([C])[C])=O 258.136827816 CNP0123952 C15H18N2O2 79.0218:[C5H2O]+H+;91.0542:[C7H4+2H]+H+;97.0401:[C4H7N2O-2H]+;118.0646:[C8H9N-H]+;119.0662:[C8H9N]+;120.0814:[C8H9N]+H+;175.087:[C11H11NO+H]+H+;231.15:[C14H18N2O]+H+;232.1522:[C14H18N2O+H]+H+ UHFFFAOYSA UBMVJNAMSQAKEI 336.16107829173643 79.0218_114.2;91.0542_999.0;97.0401_103.5;118.0646_713.6;119.0662_85.6;120.0814_94.5;175.087_392.5;231.15_874.1;232.1522_249.8 9 17 615 615_CNP0123952 0.010587466958839298 0.8290193671838593 InChI=1S/C15H18N2O2/c1-10(2)8-16-14(18)13-9-17(3)15(19)12-7-5-4-6-11(12)13/h4-7,9-10H,8H2,1-3H3,(H,16,18) 753.0;1877.0;1508.0;958.0;1396.0;1496.0;1596.0;1058.0;653.0 2 79.0218:[c]([c])c([c])c=O;91.0542:[c]1[c][c]c([c][c]1)[c];97.0401:[c]([c]n[C])C(=[N])[O];118.0646:[c]1[c][c][c]c([c]1)[c]n[C];119.0662:[c]1[c][c][c]c([c]1)[c]n[C];120.0814:[c]1[c][c][c]c([c]1)[c]n[C];175.087:[c]1[c][c]c([c][c]1)c([c]n[C])C(=[N])[O];231.15:[c]1[c][c]c([c][c]1)c([c]n[C])C(=N[C][C]([C])[C])[O];232.1522:[c]1[c][c]c([c][c]1)c([c]n[C])C(=N[C][C]([C])[C])[O] 258.136827816 CNP0233271 C15H18N2O2 79.0218:[C5H2O]+H+;91.0542:[C7H4+2H]+H+;97.0401:[C4H5N2O]+;118.0646:[C8H7N]+H+;119.0662:[C8H7N+H]+H+;120.0814:[C8H7N+2H]+H+;175.087:[C10H9N2O+H]+H+;231.15:[C14H18N2O]+H+;232.1522:[C14H18N2O+H]+H+ UHFFFAOYSA IACQOGRLMWGFQC 326.59165882235914 79.0218_114.2;91.0542_999.0;97.0401_103.5;118.0646_713.6;119.0662_85.6;120.0814_94.5;175.087_392.5;231.15_874.1;232.1522_249.8 9 17 615 615_CNP0233271 0.010540731867757717 0.7852770714594884 InChI=1S/C15H18N2O2/c1-4-5-12-9(2)16-14-7-6-11(17-10(3)18)8-13(14)15(12)19/h6-8H,4-5H2,1-3H3,(H,16,19)(H,17,18) 796.0;1201.0;1496.0;1396.0;1213.0;1365.0;1465.0;960.0;696.0 2 79.0218:[c]([C])c([C])c=O;93.0695:[C]([C])[C]c([c][C])[c];95.0846:[C]([C])[C]c([c][C])[c];118.0646:[c]1[c]c([c][c][c]1)N=[C][C];119.0662:[c]1[c][c][c][c]c1n[c][C];120.0814:[c]1[c][c][c][c]c1n[c][C];175.087:[c]1[c]c([c][c]c1n[c][C])N=C([C])[O];231.15:[C]([C])[C][c]c([C])nc1[c][c]c([c][c]1)N=C([C])[O];232.1522:[C]([C])[C][c]c([C])nc1[c][c]c([c][c]1)N=C([C])[O] 258.136827816 CNP0361761 C15H18N2O2 79.0218:[C5H5O-2H]+;93.0695:[C7H10-H]+;95.0846:[C7H10]+H+;118.0646:[C8H5N+2H]+H+;119.0662:[C8H7N+H]+H+;120.0814:[C8H7N+2H]+H+;175.087:[C10H11N2O]+;231.15:[C14H18N2O]+H+;232.1522:[C14H18N2O+H]+H+ UHFFFAOYSA RIIBSOMEXJQUII 309.3594089053893 79.0218_114.2;93.0695_87.4;95.0846_80.3;118.0646_713.6;119.0662_85.6;120.0814_94.5;175.087_392.5;231.15_874.1;232.1522_249.8 9 17 615 615_CNP0361761 0.010374172416457701 0.7598904839754534 InChI=1S/C15H18N2O2/c1-17-7-9(8-18)5-11-10-3-2-4-12(16)15(10)14(19)6-13(11)17/h2-5,11,13,18H,6-8,16H2,1H3 796.0;2284.0;1592.0;1439.0;1256.0;1156.0;1058.0;696.0 2 79.0541:[c]([c][c])[c][C][C];86.0954:[C]([C])([C])N([C])[C];118.0646:[c]1[c][c]c(c([c]1)[C][C])[N];119.0662:C1(=[C][C][C]([C])N([C])[C]1)[C];120.0814:C1(=[C][C][C]([C])N([C])[C]1)[C];175.087:[c]1[c][c]c(c2c1[C][C]([C]C2=O)[N])[N];231.15:[c]1[c][c]c([c]c1[C]2[C]=C([C]N([C])[C]2[C])[C][O])[N];232.1522:[c]1[c][c]c([c]c1[C]2[C]=C([C]N([C])[C]2[C])[C][O])[N] 258.136827816 CNP0304426 C15H18N2O2 79.0541:[C6H5+H]+H+;86.0954:[C5H9N+2H]+H+;118.0646:[C8H7N]+H+;119.0662:[C8H11N-2H]+;120.0814:[C8H11N-H]+;175.087:[C10H9N2O+H]+H+;231.15:[C14H18N2O]+H+;232.1522:[C14H18N2O+H]+H+ UHFFFAOYSA ISHNFFHHZDXTGW 299.3583787166565 79.0541_126.7;86.0954_71.4;118.0646_713.6;119.0662_85.6;120.0814_94.5;175.087_392.5;231.15_874.1;232.1522_249.8 8 17 615 615_CNP0304426 0.010179923662280408 0.7595761035333276 InChI=1S/C15H18N2O2/c1-2-19-15(18)14-8-13(9-16)11-17(14)10-12-6-4-3-5-7-12/h3-7,13-14H,2,8,10-11H2,1H3 1158.0;2167.0;448.0;305.0;405.0;753.0;653.0;653.0;1056.0;1596.0 2 79.0218:[C]([C])(C#N)[C][N];79.0541:[c]1[c][c][c][c][c]1;91.0542:[c]1[c][c][c]c([c]1)[C];93.0695:[c]1[c][c][c]c([c]1)[C];118.0646:[c]1[c][c][c]c([c]1)[C][N][C];119.0662:[c]1[c][c][c]c([c]1)[C][N][C];120.0814:[c]1[c][c][c]c([c]1)[C][N][C];175.087:[c]1[c][c][c]c([c]1)[C]N([C])[C]([C])[C]=O;231.15:[C]([C])O[C][C]([C][C]C#N)[N][C]c1[c][c][c][c][c]1;232.1522:[C]([C])O[C][C]1[C][C](C#N)[C]N1[C]c([c][c])[c][c] 258.136827816 CNP0017766 C15H18N2O2 79.0218:[C4H5N2-2H]+;79.0541:[C6H5+H]+H+;91.0542:[C7H7]+;93.0695:[C7H7+H]+H+;118.0646:[C8H9N-H]+;119.0662:[C8H9N]+;120.0814:[C8H9N]+H+;175.087:[C11H12NO]+H+;231.15:[C14H16N2O+2H]+H+;232.1522:[C14H17N2O+2H]+H+ UHFFFAOYSA VMSPVTKAAVJXEY 299.23452873900885 79.0218_114.2;79.0541_126.7;91.0542_999.0;93.0695_87.4;118.0646_713.6;119.0662_85.6;120.0814_94.5;175.087_392.5;231.15_874.1;232.1522_249.8 10 17 615 615_CNP0017766 0.010186110331698146 0.7469044092395447 InChI=1S/C15H18N2O2/c1-2-3-9-19-11-6-7-13-12(10-11)15(18)17-8-4-5-14(17)16-13/h6-7,10H,2-5,8-9H2,1H3 753.0;1772.0;1349.0;1877.0;1303.0;710.0;653.0 2 79.0218:[c][c]c([c])O[C];97.0401:c([C])([n])n([C])c=O;119.0662:[C]1[C][C]nc1nc([c])[c];167.0688:[C]1[C][C]n2c1nc3[c][c][c][c]c3[c]2;175.087:[C]([C])[C][C]Oc1[c][c][c]c([c]1)c=O;231.15:[C]([C])[C][C]Oc1[c][c]c([c][c]1)nc2[C][C][C]n2;232.1522:[C]([C])[C][C]Oc1[c][c]c([c][c]1)nc2[C][C][C]n2 258.136827816 CNP0394100 C15H18N2O2 79.0218:[C5H5O-2H]+;97.0401:[C4H4N2O]+H+;119.0662:[C7H7N2]+;167.0688:[C11H9N2-2H]+;175.087:[C11H12O2-H]+;231.15:[C14H18N2O]+H+;232.1522:[C14H18N2O+H]+H+ UHFFFAOYSA QSYSLJQPGUEELP 294.24252273370337 79.0218_114.2;97.0401_103.5;119.0662_85.6;167.0688_74.9;175.087_392.5;231.15_874.1;232.1522_249.8 7 17 615 615_CNP0394100 0.010223795685130157 0.7287414097390806 InChI=1S/C15H18N2O2/c1-10(2)7-14-17-9-13(19-14)8-11-3-5-12(6-4-11)15(16)18/h3-6,9-10H,7-8H2,1-2H3,(H2,16,18) 1529.0;2167.0;896.0;696.0;896.0;1091.0;1091.0;1191.0;1324.0;1774.0;1731.0 2 79.0218:[c]([c])c([c])[C]=O;79.0541:[c]1[c][c][c][c][c]1;91.0542:[c]1[c]c([c][c][c]1)[C];93.0695:[c]1[c]c([c][c][c]1)[C];118.0646:[c]1[c]c([c][c]c1[C][N])[C];119.0662:[c]1[c]c([c][c]c1[C][N])[C];120.0814:[c]1[c]c([c][c]c1[C][N])[C];175.087:[C]([C])([C])[C]c1n[c]c([C]c([c])[c])o1;203.1543:[c]1[c]c([c][c][c]1)[C]c([c])o[c][C][C]([C])[C];231.15:[c]1[c]c([c][c]c1[C]=O)[C]c([c])o[c][C][C]([C])[C];232.1522:[c]([c][c][C]c1[c]nc([C][C]([C])[C])o1)c([c])[C][N] 258.136827816 CNP0177330 C15H18N2O2 79.0218:[C5H2O]+H+;79.0541:[C6H4+2H]+H+;91.0542:[C7H6]+H+;93.0695:[C7H6+2H]+H+;118.0646:[C8H8N]+;119.0662:[C8H8N]+H+;120.0814:[C8H8N+H]+H+;175.087:[C11H14NO-H]+;203.1543:[C14H16O+2H]+H+;231.15:[C15H16O2+2H]+H+;232.1522:[C14H17N2O+2H]+H+ UHFFFAOYSA NMBKWDWGIFDCIO 287.0872204924583 79.0218_114.2;79.0541_126.7;91.0542_999.0;93.0695_87.4;118.0646_713.6;119.0662_85.6;120.0814_94.5;175.087_392.5;203.1543_148.1;231.15_874.1;232.1522_249.8 11 17 615 615_CNP0177330 0.009983499523222996 0.7196302840431071 InChI=1S/C15H18N2O2/c1-3-10-8-13-14(19-2)16-12-7-5-4-6-11(12)15(18)17(13)9-10/h3-7,13-14,16H,8-9H2,1-2H3 753.0;1834.0;1553.0;1170.0;1213.0;653.0 2 79.0218:[c]([c])[c][c][C]=O;91.0542:[c]1[c][c]c([c][c]1)[C];119.0662:[C]([C])=C1[C][C]([C][N])[N][C]1;175.087:[c]1[c][c]c2c([c]1)[N][C][C]([C])[N]C2=O;231.15:[C]([C])=C1[C][C]([C]([N]c2[c][c][c][c][c]2)O[C])[N][C]1;232.1522:[C]([C])=C1[C][C]([C]([N]c2[c][c][c][c][c]2)O[C])[N][C]1 258.136827816 CNP0110286 C15H18N2O2 79.0218:[C5H2O]+H+;91.0542:[C7H4+2H]+H+;119.0662:[C7H9N2-2H]+;175.087:[C10H8N2O+2H]+H+;231.15:[C14H18N2O]+H+;232.1522:[C14H18N2O+H]+H+ UHFFFAOYSA GXZMUPRZQIWFJW 283.4978982491251 79.0218_114.2;91.0542_999.0;119.0662_85.6;175.087_392.5;231.15_874.1;232.1522_249.8 6 17 615 615_CNP0110286 0.010202242286410057 0.7154551593853421 InChI=1S/C15H18N2O2/c1-3-10-7-11-8-16-14-12(15(18)17(11)9-10)5-4-6-13(14)19-2/h3-6,11,16H,7-9H2,1-2H3 753.0;1834.0;1527.0;1449.0;1596.0;1496.0;1213.0;653.0 2 79.0218:[c]([c])c([c])[C]=O;95.0846:[C]([C])=C([C][C][C])[C];97.0401:[C]([C][N])N([C])[C]=O;119.0662:[C]([C])=C1[C][C]([C])N([C]1)[C];120.0814:[C]([C])=C1[C][C]([C])N([C]1)[C];175.087:[c]1[c][c][c]c2c1C([N][C]([C])[C][N]2)=O;231.15:[C]([C])=C1[C][C]([C][N]c2[c][c][c][c]c2O[C])[N][C]1;232.1522:[C]([C])=C1[C][C]([C][N]c2[c][c][c][c]c2O[C])[N][C]1 258.136827816 CNP0340520 C15H18N2O2 79.0218:[C5H2O]+H+;95.0846:[C7H11]+;97.0401:[C4H6N2O-H]+;119.0662:[C8H11N-2H]+;120.0814:[C8H11N-H]+;175.087:[C10H8N2O+2H]+H+;231.15:[C14H18N2O]+H+;232.1522:[C14H18N2O+H]+H+ UHFFFAOYSA YZASJELCRXLHII 281.85311051346395 79.0218_114.2;95.0846_80.3;97.0401_103.5;119.0662_85.6;120.0814_94.5;175.087_392.5;231.15_874.1;232.1522_249.8 8 17 615 615_CNP0340520 0.010029415580619228 0.7049531795030619 InChI=1S/C15H18N2O2/c1-2-11-10-17-6-5-12(11)8-13(17)9-16-15(18)14-4-3-7-19-14/h1,3-4,7,11-13H,5-6,8-10H2,(H,16,18) 1780.0;1048.0;1613.0;1549.0;1570.0;1670.0;1158.0;1058.0;753.0;1201.0;2298.0;1455.0 2 79.0218:[c]1[c][c]oc1[C];79.0541:C(#[C])[C]([C])[C][C];86.0954:[C]([C][C][C])[N][C];93.0695:C(#[C])[C]([C])[C][C][C];95.0846:C(#[C])[C]([C])[C][C][C];118.0646:C(#[C])[C]1[C][N][C]([C][C]1)[C];119.0662:C(#[C])[C]1[C][N][C]([C][C]1)[C];120.0814:C(#[C])[C]1[C][N][C][C][C]1[C];175.087:C(#[C])[C]1[C][N][C]([C][C]1[C])[C][N][C]=O;203.1543:C(#[C])[C]1[C]N2[C][C][C]1[C][C]2[C][N][C][c][c];231.15:C(#[C])[C]1[C]N2[C][C][C]1[C][C]2[C][N]C([c][c][c])=O;232.1522:[c]1[c][c]oc1[C][N][C][C]2[C][C]3[C][C]N2[C][C]3[C] 258.136827816 CNP0013179 C15H18N2O2 79.0218:[C5H3O]+;79.0541:[C6H7]+;86.0954:[C5H9N+2H]+H+;93.0695:[C7H9]+;95.0846:[C7H9+H]+H+;118.0646:[C8H10N-2H]+;119.0662:[C8H10N-H]+;120.0814:[C8H11N-H]+;175.087:[C10H13N2O-2H]+;203.1543:[C13H16N2+2H]+H+;231.15:[C14H17N2O+H]+H+;232.1522:[C14H17N2O+2H]+H+ UHFFFAOYSA QZOWFPRRCLIBFP 277.7158621373204 79.0218_114.2;79.0541_126.7;86.0954_71.4;93.0695_87.4;95.0846_80.3;118.0646_713.6;119.0662_85.6;120.0814_94.5;175.087_392.5;203.1543_148.1;231.15_874.1;232.1522_249.8 12 17 615 615_CNP0013179 0.009793701350342673 0.6717602124199754 InChI=1S/C15H18N2O2/c1-19-10-15(18)17(13-4-5-13)9-11-2-3-12-6-7-16-14(12)8-11/h2-3,6-8,13,16H,4-5,9-10H2,1H3 2167.0;2650.0;1630.0;448.0;1629.0;1529.0;853.0;1639.0 2 79.0541:[c][c]c([c])[c][c];91.0542:[c]1[c]c([c][c][c]1)[C];118.0646:[c]1[c][c][c]c2c1[c][c]n2;119.0662:[c]1[c]c([c])c([c][c][C])n1;120.0814:[c][c]c([c])[C][N][C]1[C][C]1;175.087:[c]1[c]c([c]c2c1[c][c]n2)[C][N][C]=O;231.15:[c]1[c]c([c]c2c1[c][c]n2)[C]N([C][C])[C][C]O[C];232.1522:[C]1[C][C]1N([C][c][c]c2c([c])[c][c]n2)[C][C]O[C] 258.136827816 CNP0124157 C15H18N2O2 79.0541:[C6H4+2H]+H+;91.0542:[C7H5+H]+H+;118.0646:[C8H6N+H]+H+;119.0662:[C8H7N+H]+H+;120.0814:[C8H10N]+;175.087:[C10H8N2O+2H]+H+;231.15:[C14H16N2O+2H]+H+;232.1522:[C14H17N2O+2H]+H+ UHFFFAOYSA SSHHSFSKEDGXRH 264.63951361035413 79.0541_126.7;91.0542_999.0;118.0646_713.6;119.0662_85.6;120.0814_94.5;175.087_392.5;231.15_874.1;232.1522_249.8 8 17 615 615_CNP0124157 0.009711264983945905 0.6304706900918107 InChI=1S/C15H18N2O2/c18-15-9-13-8-14(19-11-17(13)10-16-15)7-6-12-4-2-1-3-5-12/h1-7,13-14H,8-11H2,(H,16,18) 2144.0;1113.0;448.0;612.0;1772.0;753.0;1418.0;1061.0 2 79.0218:[C]1[C][C]=N[C][N]1;79.0541:[c]1[c][c][c][c][c]1;91.0542:[c]1[c][c][c]c([c]1)[C];93.0695:[c]([c])c([c][c])[C]=[C];97.0401:[C]1[C]C(=N[C][N]1)[O];175.087:[c]1[c][c][c]c([c]1)[C]=[C][C]([C][C][N])[O];231.15:[c]1[c][c][c]c([c]1)[C]=[C][C]2[C][C]([C])N([C][N])[C]O2;232.1522:[c]([c])c([c][c])[C]=[C][C][C][C]1[C]C(=N[C]N1[C])[O] 258.136827816 CNP0119184 C15H18N2O2 79.0218:[C4H4N2-H]+;79.0541:[C6H5+H]+H+;91.0542:[C7H6]+H+;93.0695:[C7H6+2H]+H+;97.0401:[C4H6N2O-H]+;175.087:[C11H11NO+H]+H+;231.15:[C14H17N2O+H]+H+;232.1522:[C14H17N2O+2H]+H+ UHFFFAOYSA ZDZYRRWSDFKCRU 248.3735322317219 79.0218_114.2;79.0541_126.7;91.0542_999.0;93.0695_87.4;97.0401_103.5;175.087_392.5;231.15_874.1;232.1522_249.8 8 17 615 615_CNP0119184 0.009379208278216651 0.629424501335489 InChI=1S/C15H18N2O2/c1-3-15(18)17-7-6-14-12(9-17)11-8-10(19-2)4-5-13(11)16-14/h4-5,8,16H,3,6-7,9H2,1-2H3 2167.0;2284.0;1596.0;1834.0;1529.0;1934.0;865.0;753.0;1596.0 2 79.0218:[c]([c][c][c])O[C];86.0954:[C]([C])[C][N][C][C];118.0646:[C][C]c1c([C])[c]c([c])n1;119.0662:[C]1[C]c2c([C][N]1)[c][c]n2;120.0814:[C][C]c1c([C])[c]c([c])n1;167.0688:[c]1[c][c][c]c2c3[C][N][C][C]c3nc12;175.087:[c]1[c]c([c]c2c([C])c([C])nc12)O[C];231.15:[C]([C])[C][N][C]c1c2[c]c([c][c]c2nc1[C])O[C];232.1522:[C]([C])[C]N1[C][C]c2c([C]1)c([c][c]O[C])c([c])n2 258.136827816 CNP0395229 C15H18N2O2 79.0218:[C5H4O-H]+;86.0954:[C5H9N+2H]+H+;118.0646:[C8H8N]+;119.0662:[C7H7N2]+;120.0814:[C8H8N+H]+H+;167.0688:[C11H9N2-2H]+;175.087:[C11H11NO+H]+H+;231.15:[C14H16N2O+2H]+H+;232.1522:[C14H17N2O+2H]+H+ UHFFFAOYSA XITCWIIOJSHQMP 247.961386828498 79.0218_114.2;86.0954_71.4;118.0646_713.6;119.0662_85.6;120.0814_94.5;167.0688_74.9;175.087_392.5;231.15_874.1;232.1522_249.8 9 17 615 615_CNP0395229 0.009550321946190375 0.6117096545093222 InChI=1S/C15H18N2O2/c1-15(2,19)14(18)8-10-3-4-13-12(7-10)11(5-6-16)9-17-13/h3-4,7,9,14,17-19H,5,8H2,1-2H3 1325.0;2316.0;1673.0;896.0;1324.0;1772.0;796.0;2216.0 2 79.0218:C([C][c][c][n])#N;91.0542:[c]1[c]c([c][c][c]1)[C];118.0646:[c]1[c][c][c]c2[c][c]nc12;119.0662:C([C]c1[c]nc([c])[c]1)#N;120.0814:[c]([c])c1c([c])c([C])[c]n1;175.087:[c]1[c]c([c]c2c([C])[c]nc12)[C][C][O];231.15:[c]1[c]c([c]c(c([C][C])[c])[c]1)[C][C](C([C])([C])[O])[O];232.1522:[c]1[c]c([c]c(c([C][C])[c])[c]1)[C][C](C([C])([C])[O])[O] 258.136827816 CNP0073581 C15H18N2O2 79.0218:[C4H4N2-H]+;91.0542:[C7H5+H]+H+;118.0646:[C8H5N+2H]+H+;119.0662:[C7H5N2+H]+H+;120.0814:[C8H7N+2H]+H+;175.087:[C11H11NO+H]+H+;231.15:[C15H17O2+H]+H+;232.1522:[C15H17O2+2H]+H+ UHFFFAOYSA NJQHAXLRQPTVLF 240.9826340517143 79.0218_114.2;91.0542_999.0;118.0646_713.6;119.0662_85.6;120.0814_94.5;175.087_392.5;231.15_874.1;232.1522_249.8 8 17 615 615_CNP0073581 0.009339260130618749 0.6022214233483671 InChI=1S/C15H18N2O2/c1-3-19-15(18)17-7-6-14-12(9-17)11-8-10(2)4-5-13(11)16-14/h4-5,8,16H,3,6-7,9H2,1-2H3 2167.0;2141.0;1225.0;2241.0;1834.0;1529.0;1934.0;1684.0;1596.0 2 79.0541:[c]([C])[c][c][c][C];91.0542:[c]1[c]c([C])[c][c][c]1;93.0695:c([C])([c])[c][c][c][C];118.0646:[C][C]c1c([C])[c]c([c])n1;119.0662:[C]1[C]c2c([C][N]1)[c][c]n2;120.0814:[C][C]c1c([C])[c]c([c])n1;175.087:[C]1[C]c2c([C]N1[C]=O)c([c])c([c])n2;231.15:[C]([C])O[C][N][C]c1c2[c]c([C])[c][c]c2nc1[C];232.1522:[C]([C])O[C]N1[C][C]c2c([C]1)c([c][c][C])c([c])n2 258.136827816 CNP0009832 C15H18N2O2 79.0541:[C6H6]+H+;91.0542:[C7H6]+H+;93.0695:[C7H7+H]+H+;118.0646:[C8H8N]+;119.0662:[C7H7N2]+;120.0814:[C8H8N+H]+H+;175.087:[C10H9N2O+H]+H+;231.15:[C14H16N2O+2H]+H+;232.1522:[C14H17N2O+2H]+H+ UHFFFAOYSA HSVKCHIAGOIUCK 237.24475134739012 79.0541_126.7;91.0542_999.0;93.0695_87.4;118.0646_713.6;119.0662_85.6;120.0814_94.5;175.087_392.5;231.15_874.1;232.1522_249.8 9 17 615 615_CNP0009832 0.009353342580233534 0.5937532295032777 InChI=1S/C14H23ClO2/c1-12(2)8-10-9(12)4-6-13(3,15)11-5-7-14(10,16)17-11/h9-11,16H,4-8H2,1-3H3 1244.0;1244.0;796.0;1056.0;1156.0;1604.0;1404.0;898.0;1504.0 2 79.0541:[C]1([C])[C][C][C]1[C];93.0695:[C][C][C]1[C][C][C]1[C];95.0846:[C]1([C])[C][C]C1([C])[C];118.0646:[C]([C])C([C])([C][C])Cl;119.0662:[C]([C])C([C])([C][C])Cl;120.0814:[C][C][C]C([C])([C])Cl;175.087:[C]([C][C][C]([C])[C])C([C])([C][O])Cl;203.1543:[C]1[C][C]2[C]([C]C2([C])[C])[C]3[C][C][C]([C]1[C])O3;231.15:[C]([C][C]([C][C]([C][C])[O])C([C])([C])[C])[C]([C])Cl 258.138657656 CNP0104021 C14H23ClO2 79.0541:[C6H9-2H]+;93.0695:[C7H11-2H]+;95.0846:[C7H12-H]+;118.0646:[C6H10Cl]+H+;119.0662:[C6H10Cl+H]+H+;120.0814:[C6H10Cl+2H]+H+;175.087:[C9H15ClO]+H+;203.1543:[C14H21O-2H]+;231.15:[C13H22ClO+H]+H+ UHFFFAOYSA PRUUKHLXZOQJJG 233.90871170275332 79.0541_126.7;93.0695_87.4;95.0846_80.3;118.0646_713.6;119.0662_85.6;120.0814_94.5;175.087_392.5;203.1543_148.1;231.15_874.1 9 17 615 615_CNP0104021 0.009013132803251125 0.5934011373321089 InChI=1S/C15H18N2O2/c1-3-10(2)13-15(19)16-12(14(18)17-13)9-11-7-5-4-6-8-11/h4-10,13H,3H2,1-2H3,(H,16,19)(H,17,18) 2142.0;448.0;1061.0;612.0;1366.0;1061.0;1509.0;1061.0 2 79.0218:[c]([c])[C]=[C][C][O];79.0541:[c]1[c][c][c][c][c]1;86.0954:[C]([C])[C]([C])[C][N];91.0542:[c]1[c][c][c]c([c]1)[C];97.0401:[C]([C])[C](C(=[N])[O])[N];118.0646:[c]1[c][c][c]c([c]1)[C]=[C][N];175.087:[c]1[c][c][c]c([c]1)[C]=[C]N=C([C][N])[O];231.15:[C]([C])[C]([C])[C](C(=N[C]=[C]c1[c][c][c][c][c]1)[O])[N] 258.136827816 CNP0121139 C15H18N2O2 79.0218:[C5H3O]+;79.0541:[C6H5+H]+H+;86.0954:[C5H10N+H]+H+;91.0542:[C7H6]+H+;97.0401:[C4H6N2O-H]+;118.0646:[C8H6N+H]+H+;175.087:[C10H8N2O+2H]+H+;231.15:[C14H17N2O+H]+H+ UHFFFAOYSA GDIPYEGXOVHMRG 233.7700052131438 79.0218_114.2;79.0541_126.7;86.0954_71.4;91.0542_999.0;97.0401_103.5;118.0646_713.6;175.087_392.5;231.15_874.1 8 17 615 615_CNP0121139 0.009206245174614852 0.5875829154909542 InChI=1S/C15H18N2O2/c1-3-9-8-6-11-10(4-5-12(18)17-11)15(9,16)7-14(2)13(8)19-14/h3-5,8,13H,6-7,16H2,1-2H3,(H,17,18) 2144.0;1922.0;1504.0;2020.0;1920.0;1144.0;2145.0;1325.0 2 79.0218:[c]([c][c][c])[c][O];79.0541:[C]([C])=[C][C]([C])[C];119.0662:[C]([C])=[C]C([C])([c][c][c])[N];120.0814:[C]([C])=[C]C([C])([c][c][c])[N];175.087:[c]1[c]c2c([C][C]C(=[C])[C]2[N])nc1[O];203.1543:[C]([C])=C1[C]2[C]c(c([c])C1([C][C]([C])[C]2)[N])[n];231.15:[C]([C])=C1[C]2[C]c(c([c][c])C1([C]C3([C])[C]2O3)[N])[n];232.1522:[C]([C])=C1[C]2[C]c([c]C1([C][C]([C])[C]2)[N])nc([c])[O] 258.136827816 CNP0247430 C15H18N2O2 79.0218:[C5H3O]+;79.0541:[C6H8-H]+;119.0662:[C8H10N-H]+;120.0814:[C8H10N]+;175.087:[C10H9N2O+H]+H+;203.1543:[C13H16N2+2H]+H+;231.15:[C14H17N2O+H]+H+;232.1522:[C14H17N2O+2H]+H+ UHFFFAOYSA UJZQEHWESNKDAA 231.47792037445785 79.0218_114.2;79.0541_126.7;119.0662_85.6;120.0814_94.5;175.087_392.5;203.1543_148.1;231.15_874.1;232.1522_249.8 8 17 615 615_CNP0247430 0.009226742722932871 0.5871793905904588 InChI=1S/C15H18N2O2/c1-15(2)13-10(8-12(17-15)14(18)19-3)9-6-4-5-7-11(9)16-13/h4-7,12,16-17H,8H2,1-3H3 2167.0;2284.0;1144.0;2184.0;1877.0;1877.0;1877.0;1584.0;1639.0 2 79.0541:[c][c][c][c][c][C];86.0954:[C]([C])[N][C]([C])[C];91.0542:[c]([c][c][c][c][C])[c];118.0646:[c]1[c]c([c])nc1[C]([C])[C];119.0662:[c]1[c]c([c])nc1[C]([C])[C];120.0814:c1([C])[c][c]nc1[C]([C])[C];175.087:c12[C][C]([C]=O)[N]C([C])([C])c1n[c][c]2;231.15:[c]1[c][c]c2[c]c(C([C])([C])[N][C][C]O[C])nc2[c]1;232.1522:[c]([c])c1c([c])c2[C][C]([C]O[C])[N]C([C])([C])c2n1 258.136827816 CNP0373609 C15H18N2O2 79.0541:[C6H5+H]+H+;86.0954:[C5H10N+H]+H+;91.0542:[C7H6]+H+;118.0646:[C8H8N]+;119.0662:[C8H8N]+H+;120.0814:[C8H9N]+H+;175.087:[C10H10N2O]+H+;231.15:[C14H16N2O+2H]+H+;232.1522:[C14H17N2O+2H]+H+ UHFFFAOYSA BCECOYNVQCXLBN 231.3189519934457 79.0541_126.7;86.0954_71.4;91.0542_999.0;118.0646_713.6;119.0662_85.6;120.0814_94.5;175.087_392.5;231.15_874.1;232.1522_249.8 9 17 615 615_CNP0373609 0.009499296938376835 0.5761887427805429 InChI=1S/C15H18N2O2/c1-3-19-15(18)13-8-11-10-6-4-5-7-12(10)17-14(11)9(2)16-13/h4-7,9,13,16-17H,3,8H2,1-2H3 2167.0;2284.0;2184.0;1877.0;1877.0;1977.0;1584.0;1639.0 2 79.0541:[c][c][c][c][c][C];91.0542:[c]([c][c][c][c][C])[c];118.0646:[c]([c])c1[c][c]c([C][C])n1;119.0662:[C]([C])c1c([C])c([c])[c]n1;120.0814:[C]([C])c1c([C])c([c])[c]n1;175.087:[C]1([C])c2c([C][C]([C]=O)[N]1)c([c])[c]n2;231.15:[C]([C])O[C][C][N][C]([C])c1[c]c2[c][c][c][c]c2n1;232.1522:[C]([C])O[C][C]1[C]c2c([c])c([c][c])nc2[C]([C])[N]1 258.136827816 CNP0340719 C15H18N2O2 79.0541:[C6H5+H]+H+;91.0542:[C7H6]+H+;118.0646:[C8H7N]+H+;119.0662:[C8H8N]+H+;120.0814:[C8H8N+H]+H+;175.087:[C10H10N2O]+H+;231.15:[C14H16N2O+2H]+H+;232.1522:[C14H17N2O+2H]+H+ UHFFFAOYSA DKRAXVHYKRTHRE 226.9891931942442 79.0541_126.7;91.0542_999.0;118.0646_713.6;119.0662_85.6;120.0814_94.5;175.087_392.5;231.15_874.1;232.1522_249.8 8 17 615 615_CNP0340719 0.009418755103321078 0.5690635349749492 InChI=1S/C15H18N2O2/c1-12(9-10-14-8-5-11-19-14)16-15(18)17-13-6-3-2-4-7-13/h2-8,11-12H,9-10H2,1H3,(H2,16,17,18) 2910.0;405.0;1760.0;1660.0;1529.0;765.0;2199.0;796.0;1455.0 2 79.0541:[c]1[c][c][c][c][c]1;93.0695:[c]([c])[c][C][C][C][C];95.0846:[c]([c])[c][C][C][C][C];97.0401:[c]([c])[c][N]C(=[N])[O];119.0662:[c]1[c][c][c]c([c]1)[N][C]=[N];120.0814:[c]([c][c])[c][C][C][C]([C])[N];175.087:[c]1[c][c][c]c([c]1)[N]C(=N[C][C][C])[O];231.15:[c]1[c][c][c]c([c]1)[N]C(=N[C]([C])[C][C][c][c][c])[O];232.1522:[c]([c])c([c][c])[N]C(=N[C]([C])[C][C][c][c][c][c])[O] 258.136827816 CNP0142164 C15H18N2O2 79.0541:[C6H5+H]+H+;93.0695:[C7H10-H]+;95.0846:[C7H10]+H+;97.0401:[C4H4N2O]+H+;119.0662:[C7H5N2+H]+H+;120.0814:[C8H11N-H]+;175.087:[C10H12N2O-H]+;231.15:[C14H17N2O+H]+H+;232.1522:[C14H17N2O+2H]+H+ UHFFFAOYSA MQNYJPKFAIIBIA 224.18222205605755 79.0541_126.7;93.0695_87.4;95.0846_80.3;97.0401_103.5;119.0662_85.6;120.0814_94.5;175.087_392.5;231.15_874.1;232.1522_249.8 9 17 615 615_CNP0142164 0.00899188290058938 0.5625078706062251 InChI=1S/C15H18N2O2/c18-14-10-17(5-6-19-11-14)9-12-7-13-3-1-2-4-15(13)16-8-12/h1-4,7-8,14,18H,5-6,9-11H2 2144.0;1935.0;2284.0;1170.0;1324.0;1729.0;1877.0;2044.0 2 79.0218:c([c])([c][n])[C][N];79.0541:[c]([c][c][c][c])[c];91.0542:[C]([C][N])([C][O])[O];118.0646:[c]1[c][c]c([c])c([c]1)n[c];119.0662:[c]([c])c1[c][c]c([c]n1)[C];175.087:[c]([c])c1[c][c]c([c]n1)[C][N][C][C][O];231.15:[c]([c])c1c([c])[c]c([c]n1)[C]N([C][C])[C][C]([C])[O];232.1522:[c]([c])c1c([c])[c]c([c]n1)[C]N([C][C])[C][C]([C])[O] 258.136827816 CNP0010839 C15H18N2O2 79.0218:[C4H4N2-H]+;79.0541:[C6H5+H]+H+;91.0542:[C3H6NO2+2H]+H+;118.0646:[C8H6N+H]+H+;119.0662:[C8H6N+2H]+H+;175.087:[C10H10N2O]+H+;231.15:[C14H17N2O+H]+H+;232.1522:[C14H17N2O+2H]+H+ UHFFFAOYSA PJOPXQVYNNKGMS 221.5996221969768 79.0218_114.2;79.0541_126.7;91.0542_999.0;118.0646_713.6;119.0662_85.6;175.087_392.5;231.15_874.1;232.1522_249.8 8 17 615 615_CNP0010839 0.009079563200046574 0.5621297536532274 InChI=1S/C15H18N2O2/c1-2-11-10-5-9(8-18)7-15(11,16)12-3-4-14(19)17-13(12)6-10/h2-5,10-11,18H,1,6-8,16H2,(H,17,19) 1922.0;1921.0;2285.0;2185.0;1244.0;1144.0;1044.0;1044.0;1325.0 2 79.0218:[c]([c][c][c])[c][O];79.0541:[C](=[C])[C][C][C][c];91.0542:[C](=[C])[C][C]([C])[C][c];93.0695:[C](=[C])[C][C]([C])[C][c];118.0646:[C](=[C])[C]1[C][C]=[C][C][C]1[N];119.0662:[C](=[C])[C]1[C][C]=[C][C][C]1[N];120.0814:[C](=[C])[C]1[C][C]=[C][C][C]1[N];175.087:[c]1[c]c2c([C][C][C]C2([C])[N])nc1[O];231.15:[C](=[C])[C]1[C]2[C]=C([C]C1(c([c][c])c([C]2)[n])[N])[C][O] 258.136827816 CNP0325461 C15H18N2O2 79.0218:[C5H3O]+;79.0541:[C6H7]+;91.0542:[C7H8-H]+;93.0695:[C7H8]+H+;118.0646:[C8H10N-2H]+;119.0662:[C8H10N-H]+;120.0814:[C8H10N]+;175.087:[C10H11N2O]+;231.15:[C14H17N2O+H]+H+ UHFFFAOYSA KKOQTAOXNQUZKU 221.4506632609173 79.0218_114.2;79.0541_126.7;91.0542_999.0;93.0695_87.4;118.0646_713.6;119.0662_85.6;120.0814_94.5;175.087_392.5;231.15_874.1 9 17 615 615_CNP0325461 0.009130320081495485 0.546495118713101 InChI=1S/C15H18N2O2/c1-10(2)8-18-14-11(7-16)5-12-9-19-15(3,4)6-13(12)17-14/h5H,1,6,8-9H2,2-4H3 2144.0;1685.0;2045.0;1945.0;1773.0;2145.0;2045.0;908.0;1532.0 2 79.0218:c([c])(C#N)[c][n];93.0695:[c]([C])[c][C][C]([C])[C];95.0846:[c]([C])[c][C][C]([C])[C];97.0401:[c](C#N)c([n])O[C];119.0662:c([c])([C])c([C][C]([C])[C])[n];120.0814:c([c])([C])c([C][C]([C])[C])[n];175.087:c1([c]c2[C]O[C]([C])[C]c2n[c]1)C#N;231.15:[C]([C])[C]Oc1c([c]c([C])c([C][C]([C])[C])n1)C#N;232.1522:C(=[C])([C])[C]Oc([c]C#N)nc([C][C]([C])[C])[c][C] 258.136827816 CNP0396477 C15H18N2O2 79.0218:[C4HN2+H]+H+;93.0695:[C7H10-H]+;95.0846:[C7H10]+H+;97.0401:[C4H2N2O+2H]+H+;119.0662:[C8H11N-2H]+;120.0814:[C8H11N-H]+;175.087:[C10H8N2O+2H]+H+;231.15:[C14H16N2O+2H]+H+;232.1522:[C14H17N2O+2H]+H+ UHFFFAOYSA AZNLFGGQPWCWSW 215.2914086496249 79.0218_114.2;93.0695_87.4;95.0846_80.3;97.0401_103.5;119.0662_85.6;120.0814_94.5;175.087_392.5;231.15_874.1;232.1522_249.8 9 17 615 615_CNP0396477 0.008951433224890771 0.5361283778537778 InChI=1S/C15H18N2O2/c1-8(2)13-14-10(7-12(17-13)15(18)19)9-5-3-4-6-11(9)16-14/h3-6,8,12-13,16-17H,7H2,1-2H3,(H,18,19) 2167.0;2284.0;1244.0;2184.0;2020.0;1773.0;1673.0;896.0;1639.0 2 79.0541:[c][c][c][c][c][C];86.0954:[C]([C])([C])[C][N][C];91.0542:[c]([c][c][c][c][C])[c];118.0646:[c]([c])c1c([c])c([C])[c]n1;119.0662:[C]([C])([C])[C]1[c][c][C][C][N]1;120.0814:[C]([C])([C])[C]1[c][c][C][C][N]1;167.0688:[c]1[c][c]c2c3[C][C][N][C]c3nc2[c]1;231.15:[c]1[c][c]c2[c]c([C]([C]([C])[C])[N][C][C][O])nc2[c]1;232.1522:[c]([c])c1c([c])c2[C][C]([C][O])[N][C]([C]([C])[C])c2n1 258.136827816 CNP0367426 C15H18N2O2 79.0541:[C6H5+H]+H+;86.0954:[C5H9N+2H]+H+;91.0542:[C7H6]+H+;118.0646:[C8H6N+H]+H+;119.0662:[C8H11N-2H]+;120.0814:[C8H11N-H]+;167.0688:[C11H9N2-2H]+;231.15:[C14H16N2O+2H]+H+;232.1522:[C14H17N2O+2H]+H+ UHFFFAOYSA PQJWDNCGZBQHRJ 211.2074376016036 79.0541_126.7;86.0954_71.4;91.0542_999.0;118.0646_713.6;119.0662_85.6;120.0814_94.5;167.0688_74.9;231.15_874.1;232.1522_249.8 9 17 615 615_CNP0367426 0.009222469315407171 0.5283940744835198 InChI=1S/C15H18N2O2/c1-9-6-10-7-13-12(2-3-14(19)17-13)15(16,8-9)11(10)4-5-18/h2-4,6,10,18H,5,7-8,16H2,1H3,(H,17,19) 1922.0;1921.0;1921.0;2021.0;1244.0;1144.0;1044.0;1144.0;1325.0 2 79.0218:[c]([c][c][c])[c][O];79.0541:[C]([C])=[C][C][C][c];93.0695:C([C])(=[C][C][C][c])[C];95.0846:C([C])(=[C][C][C][c])[C];118.0646:C1([C])=[C][C]C(=[C])[C]([C]1)[N];119.0662:C1([C])=[C][C]C(=[C])[C]([C]1)[N];120.0814:C1([C])=[C][C]C(=[C])[C]([C]1)[N];175.087:[c]1[c]c2c([C][C]C(=[C])[C]2[N])nc1[O];231.15:[c][c]c1c([C][C]2[C]=C([C])[C]C1(C2=[C][C][O])[N])[n] 258.136827816 CNP0370923 C15H18N2O2 79.0218:[C5H3O]+;79.0541:[C6H7]+;93.0695:[C7H9]+;95.0846:[C7H9+H]+H+;118.0646:[C8H10N-2H]+;119.0662:[C8H10N-H]+;120.0814:[C8H10N]+;175.087:[C10H9N2O+H]+H+;231.15:[C14H17N2O+H]+H+ UHFFFAOYSA JNMUAFHKBRVTFG 208.1605136484172 79.0218_114.2;79.0541_126.7;93.0695_87.4;95.0846_80.3;118.0646_713.6;119.0662_85.6;120.0814_94.5;175.087_392.5;231.15_874.1 9 17 615 615_CNP0370923 0.008920980555032692 0.526069441076443 InChI=1S/C15H18N2O2/c1-5-6-18-14-12(8-16)11-7-15(3,4)19-9-13(11)10(2)17-14/h5H,1,6-7,9H2,2-4H3 1773.0;2216.0;2044.0;1944.0;1773.0;708.0;1532.0 2 79.0218:[C](=[C])[C]O[c][c];93.0695:[c]([C][C]([C])[C])[c][C];95.0846:[c]([C][C]([C])[C])[c][C];97.0401:[c](C#N)c([n])O[C];175.087:c1([C])c2[C]OC([C])([C])[C]c2[c][c]n1;231.15:[C]([C])Oc1c(C#N)c([C][C]([C])[C])c([C])c([C])n1;232.1522:[C](=[C])[C]O[c]c([C])c1[C]C([C])([C])O[C]c1[c][C] 258.136827816 CNP0394413 C15H18N2O2 79.0218:[C5H5O-2H]+;93.0695:[C7H10-H]+;95.0846:[C7H10]+H+;97.0401:[C4H2N2O+2H]+H+;175.087:[C11H13NO]+;231.15:[C14H16N2O+2H]+H+;232.1522:[C15H18O2+H]+H+ UHFFFAOYSA XMPHJOJDPBMUFR 207.2447257782857 79.0218_114.2;93.0695_87.4;95.0846_80.3;97.0401_103.5;175.087_392.5;231.15_874.1;232.1522_249.8 7 17 615 615_CNP0394413 0.008803224066360905 0.5223428985878045 InChI=1S/C15H18N2O2/c18-15-13-7-11(9-17(13)8-10-5-6-10)19-14-4-2-1-3-12(14)16-15/h1-4,10-11,13H,5-9H2,(H,16,18) 1889.0;2032.0;1001.0;1061.0 2 79.0218:[c]([c])c([c][c])[O];175.087:[c]1[c][c][c]c([c]1)O[C]2[C][C]N([C])[C]2;231.15:[c]1[c][c]c(c([c]1)O[C]2[C][C]N([C][C]3[C][C]3)[C]2)[N];232.1522:[c]([c][c][c]N=C([C]1[C][C][C]N1[C][C]([C])[C])[O])[c] 258.136827816 CNP0196921 C15H18N2O2 79.0218:[C5H3O]+;175.087:[C11H12NO]+H+;231.15:[C14H17N2O+H]+H+;232.1522:[C14H18N2O+H]+H+ UHFFFAOYSA PVMMOLYBCVNOQN 205.776656706304 79.0218_114.2;175.087_392.5;231.15_874.1;232.1522_249.8 4 17 615 615_CNP0196921 0.008748612945197824 0.5051640801814394 InChI=1S/C15H18N2O2/c1-3-10-9-6-8(2)7-15(10,16)11-4-5-12(18)17-13(11)14(9)19/h3-6,9,14,19H,7,16H2,1-2H3,(H,17,18) 1922.0;1656.0;1756.0;1244.0;1144.0;1044.0;1573.0;1325.0 2 79.0218:[c]([c][c][c])[c][O];93.0695:[C]([C])=[C][C][C]=[C][C];95.0846:[C]([C])=[C][C][C]=[C][C];118.0646:C1([C])=[C][C]C(=[C])[C]([C]1)[N];119.0662:C1([C])=[C][C]C(=[C])[C]([C]1)[N];120.0814:C1([C])=[C][C]C(=[C])[C]([C]1)[N];175.087:C1([C])=[C][C]2C(=[C])C([C]1)([c][c][C]2[O])[N];231.15:[C]([C])=C1[C]2[C]=C([C])[C]C1(c([c][c])c([C]2[O])[n])[N] 258.136827816 CNP0218316 C15H18N2O2 79.0218:[C5H3O]+;93.0695:[C7H9]+;95.0846:[C7H9+H]+H+;118.0646:[C8H10N-2H]+;119.0662:[C8H10N-H]+;120.0814:[C8H10N]+;175.087:[C11H12NO]+H+;231.15:[C14H17N2O+H]+H+ UHFFFAOYSA WFICABZBCMBKJQ 199.00907198871008 79.0218_114.2;93.0695_87.4;95.0846_80.3;118.0646_713.6;119.0662_85.6;120.0814_94.5;175.087_392.5;231.15_874.1 8 17 615 615_CNP0218316 0.008781535691964833 0.3220006841613291 InChI=1S/C15H18N2O2/c1-15(2,3)19-14(18)17-16-13-9-8-11-6-4-5-7-12(11)10-13/h4-10,16H,1-3H3,(H,17,18) 1937.0;1936.0;1324.0;1584.0;753.0;1587.0;820.0;1784.0 2 79.0218:[c]([c])c([c])[N][N];79.0541:[c]([c][c][c][c])[c];91.0542:[c]1[c][c]c([c])[c][c]1;97.0401:c([c])([c])[N]N=[C][O];118.0646:[C]([C])([C])OC(=N[N])[O];119.0662:[c]([c])c1[c]c([c][c][c]1)[N];167.0688:[c]1[c][c]c2[c][c]c([c]c2[c]1)[N]N=[C];175.087:[c]([c])c1[c]c([c][c]c1[c])[N]N=[C][O] 258.136827816 CNP0067289 C15H18N2O2 79.0218:[C4H4N2-H]+;79.0541:[C6H5+H]+H+;91.0542:[C7H5+H]+H+;97.0401:[C4H4N2O]+H+;118.0646:[C4H8N2O2+H]+H+;119.0662:[C8H6N+2H]+H+;167.0688:[C11H8N2-H]+;175.087:[C10H8N2O+2H]+H+ UHFFFAOYSA ZQSLCYVJCFVCTK 126.85196720966364 79.0218_114.2;79.0541_126.7;91.0542_999.0;97.0401_103.5;118.0646_713.6;119.0662_85.6;167.0688_74.9;175.087_392.5 8 17 615 615_CNP0067289 0.007475274123811566 0.3086806820399719 InChI=1S/C15H18N2O2/c1-3-4-15(18)16-8-7-11-10-17-14-9-12(19-2)5-6-13(11)14/h3-6,9-10,17H,7-8H2,1-2H3,(H,16,18) 2549.0;1529.0;1529.0;1585.0;305.0 2 79.0218:[c]([c][c][c])O[C];118.0646:[C][C]c1[c]nc([c])c1[c];119.0662:[C][C]c1[c]nc([c])c1[c];120.0814:[C]([C])=[C][C]=N[C][C][c][c];175.087:[c]1[c]c([c]c2c1c([C][C])[c]n2)O[C] 258.136827816 CNP0385842 C15H18N2O2 79.0218:[C5H4O-H]+;118.0646:[C8H8N]+;119.0662:[C8H8N]+H+;120.0814:[C8H9N]+H+;175.087:[C11H12NO]+H+ UHFFFAOYSA IOAMOUWMPXAFTO 121.60456074302245 79.0218_114.2;118.0646_713.6;119.0662_85.6;120.0814_94.5;175.087_392.5 5 17 615 615_CNP0385842 0.007629148185670346 0.305161391282728 InChI=1S/C15H18N2O2/c1-9(18)16-14-5-3-4-11-12-8-10(19-2)6-7-13(12)17-15(11)14/h6-8,14,17H,3-5H2,1-2H3,(H,16,18) 2284.0;1530.0;2021.0;1529.0;1529.0;1585.0;765.0;796.0 2 79.0218:[c]([c][c][c])O[C];79.0541:[C]1[C][C][C][c][c]1;97.0401:C([C])(=N[C][c][n])[O];118.0646:[C]1[C][C][C]c2c1[c][c]n2;119.0662:[C]1[C][C][C]c2c1[c][c]n2;120.0814:[C]1[C][C][C]([c][c]1)N=[C][C];167.0688:[C]1[C][C][C]c2c1c3[c][c][c][c]c3n2;175.087:[C]([C])c1c2[c]c([c][c]c2n[c]1)O[C] 258.136827816 CNP0405326 C15H18N2O2 79.0218:[C5H4O-H]+;79.0541:[C6H7]+;97.0401:[C4H6N2O-H]+;118.0646:[C8H8N]+;119.0662:[C8H8N]+H+;120.0814:[C8H9N]+H+;167.0688:[C12H10N-H]+;175.087:[C11H11NO+H]+H+ UHFFFAOYSA VAYAJAYMYDQCII 120.21813836040566 79.0218_114.2;79.0541_126.7;97.0401_103.5;118.0646_713.6;119.0662_85.6;120.0814_94.5;167.0688_74.9;175.087_392.5 8 17 615 615_CNP0405326 0.00765432361908955 0.3005216517438211 InChI=1S/C15H18N2O2/c1-19-12-4-5-14-13(8-12)11(9-17-14)6-7-16-15(18)10-2-3-10/h4-5,8-10,17H,2-3,6-7H2,1H3,(H,16,18) 1529.0;1529.0;1585.0;305.0 2 118.0646:[C][C]c1[c]nc([c])c1[c];119.0662:[C][C]c1[c]nc([c])c1[c];120.0814:[C]1[C][C]1[C]=N[C][C][c][c];175.087:[c]1[c]c([c]c2c([C][C])[c]nc12)O[C] 258.136827816 CNP0251398 C15H18N2O2 118.0646:[C8H8N]+;119.0662:[C8H8N]+H+;120.0814:[C8H9N]+H+;175.087:[C11H12NO]+H+ UHFFFAOYSA HSOHROOUHRUSJR 118.39031588424004 118.0646_713.6;119.0662_85.6;120.0814_94.5;175.087_392.5 4 17 615 615_CNP0251398 0.007588857751807289 0.2838957500890439 InChI=1S/C15H18N2O2/c1-19-9-14(18)16-13-8-4-6-11-10-5-2-3-7-12(10)17-15(11)13/h2-3,5,7,13,17H,4,6,8-9H2,1H3,(H,16,18) 1530.0;2184.0;2184.0;1529.0;1529.0;1629.0;2039.0;1572.0 2 79.0541:[C]1[C][C][C][c][c]1;91.0542:[c]([c][c][c][c][C])[c];93.0695:[c]([c])[c][c][C][C][C];118.0646:[C]1[C][C][C]c2c1[c][c]n2;119.0662:[C]1[C][C][C]c2c1[c][c]n2;120.0814:[C]1[C][C][C]c2c1[c][c]n2;167.0688:[c]1[c][c]c(c2[C][C][C][C]([c]2)[N])[c][c]1;175.087:[C]1[C][C][C](c2c1c([c])[c]n2)N=[C][O] 258.136827816 CNP0331570 C15H18N2O2 79.0541:[C6H7]+;91.0542:[C7H6]+H+;93.0695:[C7H8]+H+;118.0646:[C8H8N]+;119.0662:[C8H8N]+H+;120.0814:[C8H8N+H]+H+;167.0688:[C12H11N-2H]+;175.087:[C10H10N2O]+H+ UHFFFAOYSA IKYGNLMNXXNVKQ 111.840552373532 79.0541_126.7;91.0542_999.0;93.0695_87.4;118.0646_713.6;119.0662_85.6;120.0814_94.5;167.0688_74.9;175.087_392.5 8 17 615 615_CNP0331570 0.007520549949828998 0.2756420397167213 InChI=1S/C15H18N2O2/c18-8-7-16-15(19)10-5-6-14-12(9-10)11-3-1-2-4-13(11)17-14/h5-6,9,17-18H,1-4,7-8H2,(H,16,19) 1937.0;1325.0;2285.0;2184.0;2284.0;1324.0;1224.0;1224.0;1937.0 2 79.0218:[c][c]c([c])[C][O];79.0541:[C]1[C][C][c][c][C]1;91.0542:[C]([C])c([c])[c][C][C];93.0695:[C]([C][C][c][c][c])[C];95.0846:[C]([C][C][c][c][c])[C];118.0646:[C]1[C][C]c2[c][c]nc2[C]1;119.0662:[C]1[C][C]c2[c][c]nc2[C]1;120.0814:[C]1[C][C]c2[c][c]nc2[C]1;175.087:[C]1[C][C]c2c([c][c][C][O])[c]nc2[C]1 258.136827816 CNP0157706 C15H18N2O2 79.0218:[C5H4O-H]+;79.0541:[C6H8-H]+;91.0542:[C7H8-H]+;93.0695:[C7H9]+;95.0846:[C7H9+H]+H+;118.0646:[C8H9N-H]+;119.0662:[C8H9N]+;120.0814:[C8H9N]+H+;175.087:[C11H11NO+H]+H+ UHFFFAOYSA WXFKWQAZHFKCKO 108.58900835823 79.0218_114.2;79.0541_126.7;91.0542_999.0;93.0695_87.4;95.0846_80.3;118.0646_713.6;119.0662_85.6;120.0814_94.5;175.087_392.5 9 17 615 615_CNP0157706 0.007447796082461259 0.2074634304018417 InChI=1S/C15H18N2O2/c1-18-14-8-12(16)5-3-10(14)7-11-4-6-13(17)9-15(11)19-2/h3-6,8-9H,7,16-17H2,1-2H3 1629.0;1684.0;1784.0;2548.0;1224.0 2 79.0218:[c]([c])[c][c]O[C];118.0646:[c]1[c]c([C][c])[c][c]c1[N];119.0662:[c]1[c]c([C][c])[c][c]c1[N];120.0814:[c]([c][c][C][c][c])c([c])[N];175.087:[c][c][c][C]c1[c][c]c([c]c1O[C])[N] 258.136827816 CNP0052086 C15H18N2O2 79.0218:[C5H4O-H]+;118.0646:[C8H6N+H]+H+;119.0662:[C8H6N+2H]+H+;120.0814:[C8H8N+H]+H+;175.087:[C11H12NO]+H+ UHFFFAOYSA JONHCPXLZRZWKC 81.73008805581705 79.0218_114.2;118.0646_713.6;119.0662_85.6;120.0814_94.5;175.087_392.5 5 17 615 615_CNP0052086 0.006870262413019798 0.1380395593425964 InChI=1S/C20H18/c1-4-10-17(11-5-1)16-20(18-12-6-2-7-13-18)19-14-8-3-9-15-19/h1-15,20H,16H2 448.0;348.0;448.0 2 79.0541:[c]1[c][c][c][c][c]1;91.0542:[c]1[c][c][c]c([c]1)[C];93.0695:[c]1[c][c][c]c([c]1)[C] 258.140850576 CNP0049190 C20H18 79.0541:[C6H5+H]+H+;91.0542:[C7H7]+;93.0695:[C7H7+H]+H+ UHFFFAOYSA KIIBETRYVBIAOO 54.3805976716195 79.0541_126.7;91.0542_999.0;93.0695_87.4 3 17 615 615_CNP0049190 0.0064776820939104664 1.0 InChI=1S/C16H20N2O2/c19-16-18-14(11-20-16)7-8-17(9-12-5-6-12)10-13-3-1-2-4-15(13)18/h1-4,12,14H,5-11H2 1101.0;610.0;710.0;1592.0;958.0;1058.0;1115.0;1058.0;2077.0;1058.0;1158.0;1404.0;1549.0;1373.0;753.0;653.0;970.0;1834.0;1518.0;665.0;765.0 2 58.0654:[C]([C])[N][C];91.0543:[c]1[c][c]c([C])[c][c]1;92.0593:[c]1[c][c]c([C])[c][c]1;100.1114:[C]([C])N([C][C][C])[C];118.0659:[c]1[c][c]c([C][N][C])[c][c]1;120.0801:[c]1[c][c]c([C][N][C])[c][c]1;130.0653:[C]([C][C]1[C]OC([N]1)=O)[N];134.0976:[c]1[c][c]c([C][N][C][C])[c][c]1;139.0741:[c]([C])c([c])N1[C][C]OC1=O;143.0805:[C]([C][C]1[C]OC([N]1)=O)[N][C];144.0801:[C]([C][C]1[C]OC([N]1)=O)[N][C];146.0608:[c]1[c][c][c]c([c]1)N([C][C])[C]=O;176.1438:[c]1[c][c]c([C]N([C][C])[C][C][C])[c][c]1;181.1233:[C]1[C][C]1[C]N([C][C][C]([C])[N][C]=O)[C];186.1272:[c]1[c][c]c([C]N([C][C])[C][C]2[C][C]2)[c][c]1;188.1432:[c]1[c][c]c([C]N([C][C])[C][C]2[C][C]2)[c][c]1;189.1015:[c]1[c][c]c2[C][N][C][C][C]([C][O])[N]c2[c]1;195.137:[C]1[C][C]1[C]N([C][C][C][C]O[C]=O)[C][c];217.1691:[c]1[c][c]c([C][N][C][C]2[C][C]2)c([c]1)[N][C]([C])[C];245.1649:[c]1[c][c]c2[C]N([C][C][C]([C][O])[N]c2[c]1)[C][C]3[C][C]3;246.1673:[c]1[c][c]c2[C]N([C][C][C]([C][O])[N]c2[c]1)[C][C]3[C][C]3 272.15247788 CNP0007222 C16H20N2O2 58.0654:[C3H6N+H]+H+;91.0543:[C7H6]+H+;92.0593:[C7H6+H]+H+;100.1114:[C6H11N+2H]+H+;118.0659:[C8H8N]+;120.0801:[C8H8N+H]+H+;130.0653:[C5H7N2O2+2H]+H+;134.0976:[C9H10N+H]+H+;139.0741:[C7H6NO2+2H]+H+;143.0805:[C6H9N2O2+H]+H+;144.0801:[C6H9N2O2+2H]+H+;146.0608:[C9H7NO]+H+;176.1438:[C12H15N+2H]+H+;181.1233:[C10H16N2O]+H+;186.1272:[C13H17N-H]+;188.1432:[C13H17N]+H+;189.1015:[C11H13N2O]+;195.137:[C11H16NO2]+H+;217.1691:[C14H18N2+2H]+H+;245.1649:[C15H20N2O]+H+;246.1673:[C15H20N2O+H]+H+ UHFFFAOYSA OLTCJZPAHRXNGH 345.0419382741977 58.0654_16.8;91.0543_439.6;92.0593_16.4;100.1114_55.9;118.0659_38.8;120.0801_28.0;130.0653_39.6;134.0976_34.8;139.0741_18.4;143.0805_22.0;144.0801_16.8;146.0608_17.6;176.1438_33.2;181.1233_20.0;186.1272_40.0;188.1432_91.9;189.1015_40.0;195.137_23.6;217.1691_44.0;245.1649_999.0;246.1673_115.9 21 31 696 696_CNP0007222 1.0 0.8984860079892275 InChI=1S/C16H20N2O2/c1-11(2)9-14-15(19)17-13(16(20)18(14)3)10-12-7-5-4-6-8-12/h4-8,10-11,14H,9H2,1-3H3,(H,17,19) 1101.0;1278.0;612.0;712.0;653.0;2034.0;1553.0;1061.0;1201.0;1466.0;1353.0;1353.0;696.0;1191.0;1101.0;1213.0;2077.0;708.0;653.0;753.0 2 58.0654:[C]([C])[N][C];81.0695:[C]([C])([C])[C][C][C];91.0543:[c]1[c][c][c]c([c]1)[C];92.0593:[c]1[c][c][c]c([c]1)[C];100.1114:[C]([C])([C])[C][C][N][C];107.0489:[c]([c])c([c])[C]=[C][C]=O;117.0709:[c]1[c][c][c]c([c]1)[C]=[C][C];118.0659:[c]1[c][c][c]c([c]1)[C]=[C][N];130.0653:[C]([C])(C(=[N])[O])N([C])[C]=O;139.0741:[C]([C])([C])[C][C]([C][O])[N][C]=O;143.0805:[c]1[c][c][c]c([c]1)[C]=[C][C][N][C];144.0801:[c]1[c][c][c]c([c]1)[C]=[C][C][N][C];146.0608:[c]1[c][c][c]c([c]1)[C]=[C]N=[C][O];181.1233:[C]([C])([C])[C][C]1C(=NC(=[C])[C]N1[C])[O];189.1015:[c]1[c][c][c]c([c]1)[C]=[C]N=C([C][N][C])[O];195.0977:[c]1[c][c][c]c([c]1)[C]=[C]N=[C][C][C][C]([C])[C];195.137:[C]([C])([C])[C][C](C(=N[C]=[C][c][c])[O])[N][C];197.079:[c]1[c][c][c]c([c]1)[C]=C2C(N([C])[C][C]=N2)=O;245.1649:[c]1[c][c][c]c([c]1)[C]=[C]N=C([C]([C][C]([C])[C])[N][C])[O];246.1673:[c]1[c][c][c]c([c]1)[C]=[C]N=C([C]([C][C]([C])[C])[N][C])[O] 272.15247788 CNP0351805 C16H20N2O2 58.0654:[C3H6N+H]+H+;81.0695:[C6H8]+H+;91.0543:[C7H6]+H+;92.0593:[C7H6+H]+H+;100.1114:[C6H13N]+H+;107.0489:[C7H4O+2H]+H+;117.0709:[C9H6+2H]+H+;118.0659:[C8H6N+H]+H+;130.0653:[C5H7N2O2+2H]+H+;139.0741:[C7H11NO2-2H]+;143.0805:[C10H9N]+;144.0801:[C10H9N]+H+;146.0608:[C9H7NO]+H+;181.1233:[C10H15N2O+H]+H+;189.1015:[C11H11N2O+H]+H+;195.0977:[C14H15N-2H]+;195.137:[C11H16N2O+2H]+H+;197.079:[C12H9N2O]+;245.1649:[C15H20N2O]+H+;246.1673:[C15H20N2O+H]+H+ UHFFFAOYSA LOVLOUWGLUGEOM 310.0153537088494 58.0654_16.8;81.0695_17.6;91.0543_439.6;92.0593_16.4;100.1114_55.9;107.0489_21.2;117.0709_18.0;118.0659_38.8;130.0653_39.6;139.0741_18.4;143.0805_22.0;144.0801_16.8;146.0608_17.6;181.1233_20.0;189.1015_40.0;195.0977_19.6;195.137_23.6;197.079_44.0;245.1649_999.0;246.1673_115.9 20 31 696 696_CNP0351805 0.012398154562528001 0.8764416828207424 InChI=1S/C16H20N2O2/c1-11(2)8-9-17-16(20)13-10-15(19)18(3)14-7-5-4-6-12(13)14/h4-7,10-11H,8-9H2,1-3H3,(H,17,20) 1465.0;1058.0;1265.0;1156.0;1001.0;1091.0;1191.0;853.0;1213.0;1377.0;1101.0;1213.0;2077.0;708.0;653.0;753.0 2 91.0543:[c]1[c][c]c([c])[c][c]1;92.0593:[c]1[c][c][c]c([c]1)[n];118.0659:[c]1[c][c]c([c])c([c]1)n[C];120.0801:[C]([C][C]([C])[C])N=[C][c][c];130.0653:[c]1[c][c]c([c][c])c([c]1)n[C];143.0805:[c]1[c][c]c2[c][c][c]n([C])c2[c]1;144.0801:[c]1[c][c]c2[c][c][c]n([C])c2[c]1;146.0608:[c]1[c][c]c2[c][c]c(nc2[c]1)=O;181.1233:[C]([C][C]([C])[C])N=[C][c][c]c(n[C])=O;186.1272:[c]1[c][c]c([c][C]=N[C][C][C]([C])[C])[c][c]1;189.1015:[c]1[c][c]c(c([c])C(=N[C])[O])c([c]1)n[C];195.0977:[c]1[c][c]c(c([c])[C]=N[C][C][C]([C])[C])[c][c]1;195.137:[C]([C][C]([C])[C])N=C(c([c])[c][c]n[C])[O];197.079:[c]1[c][c]c2c([c]c(n([C])c2[c]1)=O)[C]=N[C];245.1649:[c]1[c][c]c(c([c])C(=N[C][C][C]([C])[C])[O])c([c]1)n[C];246.1673:[c]1[c][c]c(c([c])C(=N[C][C][C]([C])[C])[O])c([c]1)n[C] 272.15247788 CNP0399806 C16H20N2O2 91.0543:[C7H4+2H]+H+;92.0593:[C6H4N+H]+H+;118.0659:[C8H7N]+H+;120.0801:[C8H11N-H]+;130.0653:[C9H8N]+;143.0805:[C10H8N]+H+;144.0801:[C10H8N+H]+H+;146.0608:[C9H5NO+2H]+H+;181.1233:[C10H14N2O+2H]+H+;186.1272:[C13H14N+H]+H+;189.1015:[C11H11N2O+H]+H+;195.0977:[C14H15N-2H]+;195.137:[C11H16N2O+2H]+H+;197.079:[C12H9N2O]+;245.1649:[C15H20N2O]+H+;246.1673:[C15H20N2O+H]+H+ UHFFFAOYSA QFEQZANWUVMXIS 302.4091370247686 91.0543_439.6;92.0593_16.4;118.0659_38.8;120.0801_28.0;130.0653_39.6;143.0805_22.0;144.0801_16.8;146.0608_17.6;181.1233_20.0;186.1272_40.0;189.1015_40.0;195.0977_19.6;195.137_23.6;197.079_44.0;245.1649_999.0;246.1673_115.9 16 31 696 696_CNP0399806 0.012282088564831276 0.869507392131736 InChI=1S/C16H20N2O2/c1-11(2)8-9-17-15(19)14-10-18(3)16(20)13-7-5-4-6-12(13)14/h4-7,10-11H,8-9H2,1-3H3,(H,17,19) 1508.0;1396.0;1113.0;1001.0;1091.0;1191.0;853.0;1256.0;1420.0;1101.0;1213.0;2077.0;708.0;653.0;753.0 2 91.0543:[c]1[c][c]c([c][c]1)[c];118.0659:[c]1[c][c][c]c([c]1)[c]n[C];120.0801:[C]([C][C]([C])[C])N=[C][c][c];130.0653:[c]1[c][c]c([c][c]1)[c][c]n[C];143.0805:[c]1[c][c]c2c([c]1)[c]n([C])[c][c]2;144.0801:[c]1[c][c]c2c([c]1)[c]n([C])[c][c]2;146.0608:[c]1[c][c]c2c([c]1)c(n[c][c]2)=O;181.1233:[C]([C][C]([C])[C])N=[C][c][c]n([C])c=O;186.1272:[c]1[c][c]c([c][c]1)[c][C]=N[C][C][C]([C])[C];189.1015:[c]1[c][c]c([c][c]1)c([c]n[C])C(=N[C])[O];195.0977:[c]1[c][c]c([c][c]1)c([c])[C]=N[C][C][C]([C])[C];195.137:[C]([C][C]([C])[C])N=C(c([c]n[C])[c][c])[O];197.079:[c]1[c][c]c2c([c]1)c(n([C])[c]c2[C]=N[C])=O;245.1649:[c]1[c][c]c([c][c]1)c([c]n[C])C(=N[C][C][C]([C])[C])[O];246.1673:[c]1[c][c]c([c][c]1)c([c]n[C])C(=N[C][C][C]([C])[C])[O] 272.15247788 CNP0378428 C16H20N2O2 91.0543:[C7H4+2H]+H+;118.0659:[C8H7N]+H+;120.0801:[C8H11N-H]+;130.0653:[C9H8N]+;143.0805:[C10H8N]+H+;144.0801:[C10H8N+H]+H+;146.0608:[C9H5NO+2H]+H+;181.1233:[C10H14N2O+2H]+H+;186.1272:[C13H14N+H]+H+;189.1015:[C11H11N2O+H]+H+;195.0977:[C14H15N-2H]+;195.137:[C11H16N2O+2H]+H+;197.079:[C12H9N2O]+;245.1649:[C15H20N2O]+H+;246.1673:[C15H20N2O+H]+H+ UHFFFAOYSA PTTZCLUTOKXGJK 300.01651592487707 91.0543_439.6;118.0659_38.8;120.0801_28.0;130.0653_39.6;143.0805_22.0;144.0801_16.8;146.0608_17.6;181.1233_20.0;186.1272_40.0;189.1015_40.0;195.0977_19.6;195.137_23.6;197.079_44.0;245.1649_999.0;246.1673_115.9 15 31 696 696_CNP0378428 0.012282717161797446 0.8487311642022056 InChI=1S/C16H20N2O2/c19-16-11-20-15-10-17(12-7-4-8-12)9-14(15)18(16)13-5-2-1-3-6-13/h1-3,5-6,12,14-15H,4,7-11H2 1506.0;610.0;1361.0;1561.0;1418.0;1518.0;1306.0;810.0;1375.0;1404.0;1125.0;1361.0;1461.0;958.0;2077.0;653.0;753.0 2 58.0654:[C]([C])([C])[N];92.0593:[c]1[c][c][c]c([c]1)[N];118.0659:[c]1[c][c][c]c([c]1)[N][C][C];120.0801:[c]1[c][c][c]c([c]1)[N][C][C];130.0653:[c]1[c][c][c]c([c]1)[N][C][C][C];134.0976:[c]1[c][c][c]c([c]1)[N][C][C][C];139.0741:[C]1[C]N([C][C]1O[C][C]=O)[C];143.0805:[C]12[C][N][C][C]1O[C]C([N]2)=O;144.0801:[c]1[c][c][c]c([c]1)[N][C]([C])[C][C];146.0608:[c]1[c][c][c]c([c]1)N([C][C])[C]=O;181.1233:[C]1[C][C][C]1N2[C][C]([C][C]2)[N]C([C])=O;186.1272:[c]1[c][c][c]c([c]1)[N][C]2[C]N([C][C]2)[C][C];188.1432:[c]1[c][c][c]c([c]1)[N][C]2[C]N([C][C]2)[C][C];189.1015:[c]1[c][c][c]c([c]1)[N][C]2[C][N][C][C]2O[C];195.137:[C]1[C][C][C]1N2[C][C]([C]([C]2)O[C])[N][c][c];245.1649:[c]1[c][c][c]c([c]1)[N][C]2[C]N([C][C]2O[C])[C]3[C][C][C]3;246.1673:[c]1[c][c][c]c([c]1)[N][C]2[C]N([C][C]2O[C])[C]3[C][C][C]3 272.15247788 CNP0004012 C16H20N2O2 58.0654:[C3H5N+2H]+H+;92.0593:[C6H5N]+H+;118.0659:[C8H7N]+H+;120.0801:[C8H7N+2H]+H+;130.0653:[C9H9N-H]+;134.0976:[C9H9N+2H]+H+;139.0741:[C7H9NO2]+;143.0805:[C6H8N2O2+2H]+H+;144.0801:[C10H11N-H]+;146.0608:[C9H7NO]+H+;181.1233:[C10H15N2O+H]+H+;186.1272:[C12H14N2]+;188.1432:[C12H14N2+H]+H+;189.1015:[C11H13N2O]+;195.137:[C11H16N2O+2H]+H+;245.1649:[C15H20N2O]+H+;246.1673:[C15H20N2O+H]+H+ UHFFFAOYSA IKAQBHCIIIPTBB 292.8478459700454 58.0654_16.8;92.0593_16.4;118.0659_38.8;120.0801_28.0;130.0653_39.6;134.0976_34.8;139.0741_18.4;143.0805_22.0;144.0801_16.8;146.0608_17.6;181.1233_20.0;186.1272_40.0;188.1432_91.9;189.1015_40.0;195.137_23.6;245.1649_999.0;246.1673_115.9 17 31 696 696_CNP0004012 0.012030593681333177 0.822784542355633 InChI=1S/C16H20N2O2/c1-3-5-11-8-12-9-17-15-13(16(19)18(12)10-11)6-4-7-14(15)20-2/h4-7,12,17H,3,8-10H2,1-2H3 1506.0;753.0;1158.0;653.0;1539.0;1496.0;2034.0;1496.0;2341.0;2067.0;1877.0;1256.0;2241.0;1072.0;653.0;753.0 2 58.0654:[C]([C])[N][C];81.0695:[C]([C])[C]=C([C])[C];92.0593:C1(=[C])[C][C]([C])[N][C]1;107.0489:[c]1[c][c]c([c][c]1)O[C];120.0801:[C]([C])[C]=C1[C][C]N([C]1)[C];134.0976:[C]([C])[C]=C1[C][C]([C])N([C]1)[C];139.0741:c([c])(c(c([c])O[C])[N])[C]=O;146.0608:[c]1[c][c]c(c(c1[C])[N][C])O[C];181.1233:[C]([C])[C]=C1[C][C]([C][N])N([C]1)C([c])=O;186.1272:[C]([C])[C]=C1[C][C]2[C][N][c]c([c])[C]N2[C]1;188.1432:[C]([C])[C]=C1[C][C]([C][N][c][c][c][c])[N][C]1;189.1015:[c]1[c][c][c]c2c1C(N([C])[C]([C])[C][N]2)=O;195.137:[C]([C])[C]=C1[C][C]([C][N][c][c]O[C])[N][C]1;197.079:[c]1[c][c][c]c2c1C(N3[C][C][C][C]3[C][N]2)=O;245.1649:[C]([C])[C]=C1[C][C]([C][N]c2[c][c][c][c]c2O[C])[N][C]1;246.1673:[C]([C])[C]=C1[C][C]([C][N]c2[c][c][c][c]c2O[C])[N][C]1 272.15247788 CNP0351574 C16H20N2O2 58.0654:[C3H5N+2H]+H+;81.0695:[C6H10-H]+;92.0593:[C6H8N-2H]+;107.0489:[C7H6O]+H+;120.0801:[C8H11N-H]+;134.0976:[C9H13N-H]+;139.0741:[C7H6NO2+2H]+H+;146.0608:[C9H9NO-H]+;181.1233:[C10H14N2O+2H]+H+;186.1272:[C12H15N2-H]+;188.1432:[C12H16N2]+;189.1015:[C11H10N2O+2H]+H+;195.137:[C11H17N2O+H]+H+;197.079:[C12H10N2O-H]+;245.1649:[C15H20N2O]+H+;246.1673:[C15H20N2O+H]+H+ UHFFFAOYSA VRTIPIUNHQTBEU 283.8951732764364 58.0654_16.8;81.0695_17.6;92.0593_16.4;107.0489_21.2;120.0801_28.0;134.0976_34.8;139.0741_18.4;146.0608_17.6;181.1233_20.0;186.1272_40.0;188.1432_91.9;189.1015_40.0;195.137_23.6;197.079_44.0;245.1649_999.0;246.1673_115.9 16 31 696 696_CNP0351574 0.01206461596320104 0.7812154943603056 InChI=1S/C16H20N2O2/c1-17-10-12-8-14(17)16(19)18(9-11-6-7-11)13-4-2-3-5-15(13)20-12/h2-5,11-12,14H,6-10H2,1H3 1506.0;1070.0;1713.0;1361.0;1561.0;1461.0;1561.0;2032.0;1070.0;765.0;1404.0;665.0;958.0;2077.0;653.0;753.0 2 58.0654:[C]([C])[C][N];92.0593:[c]1[c][c]c([c][c]1)[N];107.0489:[c]([c])[c]c([c][c])O[C];118.0659:[c]1[c][c]c([c][c]1)[N][C][C];120.0801:[c]1[c][c]c([c][c]1)[N][C][C];130.0653:[c]1[c][c]c([c][c]1)[N][C][C][C];134.0976:[c]1[c][c]c([c][c]1)[N][C][C][C];139.0741:[C]1[C][C]1[C]N([c][c][O])[C]=O;143.0805:[C]1([C][C](C([N])=O)N([C])[C]1)[O];144.0801:[c]1[c][c]c([c][c]1)[N][C][C]2[C][C]2;146.0608:[c]1[c][c]c([c][c]1)N([C][C])[C]=O;181.1233:[C]1[C][C]1[C][N]C([C]2[C][C][C]N2[C])=O;189.1015:[c]1[c][c]c(c([c]1)O[C]2[C][C]N([C])[C]2)[N];195.137:[C]1[C][C]1[C][N][c][c]O[C]2[C][C]N([C])[C]2;245.1649:[c]1[c][c]c(c([c]1)O[C]2[C][C]N([C])[C]2)[N][C][C]3[C][C]3;246.1673:[c]1[c][c]c(c([c]1)O[C]2[C][C]N([C])[C]2)[N][C][C]3[C][C]3 272.15247788 CNP0015013 C16H20N2O2 58.0654:[C3H5N+2H]+H+;92.0593:[C6H4N+H]+H+;107.0489:[C7H5O+H]+H+;118.0659:[C8H7N]+H+;120.0801:[C8H7N+2H]+H+;130.0653:[C9H9N-H]+;134.0976:[C9H9N+2H]+H+;139.0741:[C7H7NO2+H]+H+;143.0805:[C6H9N2O2+H]+H+;144.0801:[C10H11N-H]+;146.0608:[C9H7NO]+H+;181.1233:[C10H16N2O]+H+;189.1015:[C11H13N2O]+;195.137:[C11H16N2O+2H]+H+;245.1649:[C15H20N2O]+H+;246.1673:[C15H20N2O+H]+H+ UHFFFAOYSA JMLXUYPEPYZIAY 269.5521083839154 58.0654_16.8;92.0593_16.4;107.0489_21.2;118.0659_38.8;120.0801_28.0;130.0653_39.6;134.0976_34.8;139.0741_18.4;143.0805_22.0;144.0801_16.8;146.0608_17.6;181.1233_20.0;189.1015_40.0;195.137_23.6;245.1649_999.0;246.1673_115.9 16 31 696 696_CNP0015013 0.0116263867310431 0.7743522913260206 InChI=1S/C16H20N2O2/c1-17-13-9-18(8-11-6-7-11)10-15(13)20-14-5-3-2-4-12(14)16(17)19/h2-5,11,13,15H,6-10H2,1H3 1144.0;1608.0;1608.0;1408.0;1608.0;1977.0;1113.0;1213.0;1263.0;708.0;958.0;2077.0;653.0;753.0 2 58.0654:N([C])([C])[C];91.0543:[c]1[c][c]c([c][c]1)[C];107.0489:[c]1[c][c]c(c([c]1)[O])[C];118.0659:[c]1[c][c]c([c][c]1)[C][N][C];120.0801:[c]1[c][c]c([c][c]1)[C][N][C];139.0741:[C]1([C])[C]O[c][c]C(N1[C])=O;143.0805:[C]1([C][N][C][C]1[O])N([C])[C]=O;144.0801:[C]1([C][N][C][C]1[O])N([C])[C]=O;146.0608:[c]1[c][c][c]c([c]1)O[C]([C])[C][C];181.1233:[C]1[C][C]1[C]N2[C][C]([C][C]2)N([C])[C]=O;189.1015:[c]1[c][c][c]c([c]1)O[C]2[C][N][C][C]2[N][C];195.137:[C]1[C][C]1[C]N2[C][C]([C]([C]2)O[c][c])[N][C];245.1649:[c]1[c][c][c]c([c]1)O[C]2[C]N([C][C]3[C][C]3)[C][C]2[N][C];246.1673:[c]1[c][c][c]c([c]1)O[C]2[C]N([C][C]3[C][C]3)[C][C]2[N][C] 272.15247788 CNP0016761 C16H20N2O2 58.0654:[C3H6N+H]+H+;91.0543:[C7H4+2H]+H+;107.0489:[C7H4O+2H]+H+;118.0659:[C8H7N]+H+;120.0801:[C8H7N+2H]+H+;139.0741:[C7H7NO2+H]+H+;143.0805:[C6H9N2O2+H]+H+;144.0801:[C6H9N2O2+2H]+H+;146.0608:[C10H10O]+;181.1233:[C10H16N2O]+H+;189.1015:[C11H13N2O]+;195.137:[C11H16N2O+2H]+H+;245.1649:[C15H20N2O]+H+;246.1673:[C15H20N2O+H]+H+ UHFFFAOYSA CLGRZLMQQFBITN 267.1840155061964 58.0654_16.8;91.0543_439.6;107.0489_21.2;118.0659_38.8;120.0801_28.0;139.0741_18.4;143.0805_22.0;144.0801_16.8;146.0608_17.6;181.1233_20.0;189.1015_40.0;195.137_23.6;245.1649_999.0;246.1673_115.9 14 31 696 696_CNP0016761 0.011649647885207184 0.7740789467500889 InChI=1S/C16H20N2O2/c1-17-13-9-18(11-5-4-6-11)10-15(13)20-14-8-3-2-7-12(14)16(17)19/h2-3,7-8,11,13,15H,4-6,9-10H2,1H3 1506.0;1608.0;1608.0;1408.0;1608.0;1977.0;1113.0;1213.0;1263.0;708.0;958.0;2077.0;653.0;753.0 2 58.0654:[C]([C])([C])[N];91.0543:[c]1[c][c]c([c][c]1)[C];107.0489:[c]1[c][c]c(c([c]1)[O])[C];118.0659:[c]1[c][c]c([c][c]1)[C][N][C];120.0801:[c]1[c][c]c([c][c]1)[C][N][C];139.0741:[C]1([C])[C]O[c][c]C(N1[C])=O;143.0805:[C]1([C][N][C][C]1[O])N([C])[C]=O;144.0801:[C]1([C][N][C][C]1[O])N([C])[C]=O;146.0608:[c]1[c][c][c]c([c]1)O[C]([C])[C][C];181.1233:[C]1[C][C][C]1N2[C][C]([C][C]2)N([C])[C]=O;189.1015:[c]1[c][c][c]c([c]1)O[C]2[C][N][C][C]2[N][C];195.137:[C]1[C][C][C]1N2[C][C]([C]([C]2)O[c][c])[N][C];245.1649:[c]1[c][c][c]c([c]1)O[C]2[C]N([C][C]2[N][C])[C]3[C][C][C]3;246.1673:[c]1[c][c][c]c([c]1)O[C]2[C]N([C][C]2[N][C])[C]3[C][C][C]3 272.15247788 CNP0198842 C16H20N2O2 58.0654:[C3H5N+2H]+H+;91.0543:[C7H4+2H]+H+;107.0489:[C7H4O+2H]+H+;118.0659:[C8H7N]+H+;120.0801:[C8H7N+2H]+H+;139.0741:[C7H7NO2+H]+H+;143.0805:[C6H9N2O2+H]+H+;144.0801:[C6H9N2O2+2H]+H+;146.0608:[C10H10O]+;181.1233:[C10H16N2O]+H+;189.1015:[C11H13N2O]+;195.137:[C11H16N2O+2H]+H+;245.1649:[C15H20N2O]+H+;246.1673:[C15H20N2O+H]+H+ UHFFFAOYSA PIPVXFXRBWRQJK 267.08970016390015 58.0654_16.8;91.0543_439.6;107.0489_21.2;118.0659_38.8;120.0801_28.0;139.0741_18.4;143.0805_22.0;144.0801_16.8;146.0608_17.6;181.1233_20.0;189.1015_40.0;195.137_23.6;245.1649_999.0;246.1673_115.9 14 31 696 696_CNP0198842 0.011647661842658466 0.7659471082728251 InChI=1S/C16H20N2O2/c1-17-13-7-2-3-8-15(13)20-12-9-14(16(17)19)18(10-12)11-5-4-6-11/h2-3,7-8,11-12,14H,4-6,9-10H2,1H3 1506.0;1070.0;1713.0;1451.0;1651.0;1508.0;1361.0;1070.0;1170.0;1263.0;665.0;958.0;2077.0;653.0;753.0 2 58.0654:[C]([C])([C])[N];92.0593:[c]1[c][c]c([c][c]1)[N];107.0489:[c]([c])[c]c([c][c])O[C];118.0659:[c]1[c][c]c([c][c]1)N([C])[C];120.0801:[c]1[c][c]c([c][c]1)N([C])[C];134.0976:[C]1[C][C][C]1N2[C][C][C][C]2[C];139.0741:[C]([C])N1[C][C]([C][C]1[C]=O)[O];143.0805:[C]1([C][C](C([N][C])=O)[N][C]1)[O];144.0801:[C]1([C][C](C([N][C])=O)[N][C]1)[O];146.0608:[c]1[c][c][c]c([c]1)O[C]([C][C])[C];181.1233:[C]1[C][C][C]1N2[C][C][C][C]2C([N][C])=O;189.1015:[c]1[c][c]c(c([c]1)O[C]2[C][C][N][C]2)[N][C];195.137:[C]1[C][C][C]1N2[C][C]([C][C]2)O[c][c][N][C];245.1649:[c]1[c][c]c(c([c]1)O[C]2[C][C]N([C]2)[C]3[C][C][C]3)[N][C];246.1673:[c]1[c][c]c(c([c]1)O[C]2[C][C]N([C]2)[C]3[C][C][C]3)[N][C] 272.15247788 CNP0014359 C16H20N2O2 58.0654:[C3H5N+2H]+H+;92.0593:[C6H4N+H]+H+;107.0489:[C7H5O+H]+H+;118.0659:[C8H7N]+H+;120.0801:[C8H7N+2H]+H+;134.0976:[C9H13N-H]+;139.0741:[C7H9NO2]+;143.0805:[C6H9N2O2+H]+H+;144.0801:[C6H9N2O2+2H]+H+;146.0608:[C10H10O]+;181.1233:[C10H16N2O]+H+;189.1015:[C11H13N2O]+;195.137:[C11H16N2O+2H]+H+;245.1649:[C15H20N2O]+H+;246.1673:[C15H20N2O+H]+H+ UHFFFAOYSA FITWSLKYNCCIQN 264.28387485397235 58.0654_16.8;92.0593_16.4;107.0489_21.2;118.0659_38.8;120.0801_28.0;134.0976_34.8;139.0741_18.4;143.0805_22.0;144.0801_16.8;146.0608_17.6;181.1233_20.0;189.1015_40.0;195.137_23.6;245.1649_999.0;246.1673_115.9 15 31 696 696_CNP0014359 0.011530765927030192 0.7659471082728251 InChI=1S/C16H20N2O2/c1-17-13-4-2-3-5-15(13)20-12-8-14(16(17)19)18(10-12)9-11-6-7-11/h2-5,11-12,14H,6-10H2,1H3 1506.0;1070.0;1713.0;1451.0;1651.0;1508.0;1361.0;1070.0;1170.0;1263.0;665.0;958.0;2077.0;653.0;753.0 2 58.0654:[C]([C])[C][N];92.0593:[c]1[c][c]c([c][c]1)[N];107.0489:[c]([c])[c]c([c][c])O[C];118.0659:[c]1[c][c]c([c][c]1)N([C])[C];120.0801:[c]1[c][c]c([c][c]1)N([C])[C];134.0976:[C]1[C][C]1[C]N2[C][C][C][C]2[C];139.0741:[C][C]N1[C][C]([C][C]1[C]=O)[O];143.0805:[C]1([C][C](C([N][C])=O)[N][C]1)[O];144.0801:[C]1([C][C](C([N][C])=O)[N][C]1)[O];146.0608:[c]1[c][c][c]c([c]1)O[C]([C][C])[C];181.1233:[C]1[C][C]1[C]N2[C][C][C][C]2C([N][C])=O;189.1015:[c]1[c][c]c(c([c]1)O[C]2[C][C][N][C]2)[N][C];195.137:[C]1[C][C]1[C]N2[C][C]([C][C]2)O[c][c][N][C];245.1649:[c]1[c][c]c(c([c]1)O[C]2[C][C]N([C][C]3[C][C]3)[C]2)[N][C];246.1673:[c]1[c][c]c(c([c]1)O[C]2[C][C]N([C][C]3[C][C]3)[C]2)[N][C] 272.15247788 CNP0177443 C16H20N2O2 58.0654:[C3H5N+2H]+H+;92.0593:[C6H4N+H]+H+;107.0489:[C7H5O+H]+H+;118.0659:[C8H7N]+H+;120.0801:[C8H7N+2H]+H+;134.0976:[C9H13N-H]+;139.0741:[C7H9NO2]+;143.0805:[C6H9N2O2+H]+H+;144.0801:[C6H9N2O2+2H]+H+;146.0608:[C10H10O]+;181.1233:[C10H16N2O]+H+;189.1015:[C11H13N2O]+;195.137:[C11H16N2O+2H]+H+;245.1649:[C15H20N2O]+H+;246.1673:[C15H20N2O+H]+H+ UHFFFAOYSA GVUWUMXLIDOZTJ 264.28387485397235 58.0654_16.8;92.0593_16.4;107.0489_21.2;118.0659_38.8;120.0801_28.0;134.0976_34.8;139.0741_18.4;143.0805_22.0;144.0801_16.8;146.0608_17.6;181.1233_20.0;189.1015_40.0;195.137_23.6;245.1649_999.0;246.1673_115.9 15 31 696 696_CNP0177443 0.011532023878992811 0.7643881577871109 InChI=1S/C16H20N2O2/c1-2-3-7-13-15-11(9-14(17-13)16(19)20)10-6-4-5-8-12(10)18-15/h4-6,8,13-14,17-18H,2-3,7,9H2,1H3,(H,19,20) 1101.0;2242.0;2184.0;1225.0;1244.0;1244.0;2020.0;696.0;1673.0;1573.0;1001.0;1001.0;2077.0;1785.0;653.0;1201.0;1596.0;896.0;2184.0;708.0;1639.0;2167.0 2 58.0654:[C]([C])[C][N];81.0695:[C]([C])[C][C][C][c];91.0543:[c]([c][c][c][c][C])[c];92.0593:[c]1[c][c][c]c([c]1)[n];100.1114:[C]([C])[C][C][C][N][C];117.0709:[C]([C])[C][N][C]C(=O)[O];118.0659:[c]([c])c1c([c])c([C])[c]n1;130.0653:[c]1[c][c]c2c([C])[c]nc2[c]1;134.0976:[C]([C])[C][C][C]1[c][c][C][C][N]1;139.0741:[c]1[C][C](C(=O)[O])[N][C]([C])[c]1;143.0805:[c]1[c][c]c2[c]c([C][C])nc2[c]1;144.0801:[c]1[c][c]c2[c]c([C][N])nc2[c]1;176.1438:[C]([C])[C][C][C]c1c([C])[c]c([c][c])n1;181.1233:[C]([C])[C][C][C]1c([c][C][C]([C]=O)[N]1)[n];186.1272:[C]([C])[C][C][C]c1[c]c2[c][c][c][c]c2n1;188.1432:[C]([C])[C][C](c1[c]c2[c][c][c][c]c2n1)[N];189.1015:[c]1[c][c]c2c([C][C]([C][O])[N])[c]nc2[c]1;195.0977:[c]1[c][c]c2c3[C][C][N][C]([C][C])c3nc2[c]1;195.137:[C]([C])[C][C][C][N][C]([C][c][c][c])C(=O)[O];197.079:[c]1[c][c]c2c3[C][C]([C]=O)[N][C]c3nc2[c]1;245.1649:[C]([C])[C][C][C](c1[c]c2[c][c][c][c]c2n1)[N][C][C][O];246.1673:[C]([C])[C][C][C]1c2c([C][C]([C][O])[N]1)c([c])c([c][c])n2 272.15247788 CNP0179403 C16H20N2O2 58.0654:[C3H6N+H]+H+;81.0695:[C6H10-H]+;91.0543:[C7H6]+H+;92.0593:[C6H5N]+H+;100.1114:[C6H11N+2H]+H+;117.0709:[C5H8NO2+2H]+H+;118.0659:[C8H6N+H]+H+;130.0653:[C9H7N]+H+;134.0976:[C9H13N-H]+;139.0741:[C7H8NO2]+H+;143.0805:[C10H8N]+H+;144.0801:[C9H7N2]+H+;176.1438:[C12H15N+2H]+H+;181.1233:[C10H14N2O+2H]+H+;186.1272:[C13H15N]+H+;188.1432:[C12H13N2+2H]+H+;189.1015:[C11H10N2O+2H]+H+;195.0977:[C13H13N2-2H]+;195.137:[C11H16NO2]+H+;197.079:[C12H9N2O]+;245.1649:[C15H18N2O+2H]+H+;246.1673:[C15H19N2O+2H]+H+ UHFFFAOYSA LOAYYFBVBSBPOW 263.745971556708 58.0654_16.8;81.0695_17.6;91.0543_439.6;92.0593_16.4;100.1114_55.9;117.0709_18.0;118.0659_38.8;130.0653_39.6;134.0976_34.8;139.0741_18.4;143.0805_22.0;144.0801_16.8;176.1438_33.2;181.1233_20.0;186.1272_40.0;188.1432_91.9;189.1015_40.0;195.0977_19.6;195.137_23.6;197.079_44.0;245.1649_999.0;246.1673_115.9 22 31 696 696_CNP0179403 0.012011527816106399 0.7586198457268455 InChI=1S/C16H20N2O2/c1-15-7-17-9-16(2,14(15)20)10-18(8-15)13(17)11-5-3-4-6-12(11)19/h3-6,13,19H,7-10H2,1-2H3 448.0;2167.0;1967.0;1492.0;610.0;2120.0;2020.0;696.0;796.0 2 107.0489:[c]1[c][c]c(c([c]1)[O])[C];181.1233:C12([C])[C]N3[C]C([C])([C]N([C]1)[C]3)C2=O;186.1272:[c]([c])[C]1N2[C]C3([C])[C]N1[C]C([C])([C]2)[C]3;188.1432:[c]([c])[C]1N2[C]C3([C])[C]N1[C]C([C])([C]2)[C]3;189.1015:[c]1[c][c]c(c([c]1)[O])[C](N([C])[C])N([C])[C];195.137:[c]([c][C]1N2[C][C]([C])[C]N1[C][C]([C])[C]2)[O];217.1691:[c]([c][c][c][C]1N2[C][C]([C])[C]N1[C][C]([C])[C]2)[c];245.1649:[c]1[c][c]c(c([c]1)[O])[C]2N3[C][C]([C])[C]N2[C][C]([C])[C]3;246.1673:[c]1[c][c]c(c([c]1)[O])[C]2N3[C][C]([C])[C]N2[C][C]([C])[C]3 272.15247788 CNP0169814 C16H20N2O2 107.0489:[C7H6O]+H+;181.1233:[C10H15N2O+H]+H+;186.1272:[C12H16N2-2H]+;188.1432:[C12H16N2]+;189.1015:[C11H14N2O-H]+;195.137:[C11H16N2O+2H]+H+;217.1691:[C14H19N2+H]+H+;245.1649:[C15H20N2O]+H+;246.1673:[C15H20N2O+H]+H+ UHFFFAOYSA SGFFLFVMSJCBFH 261.7556619828636 107.0489_21.2;181.1233_20.0;186.1272_40.0;188.1432_91.9;189.1015_40.0;195.137_23.6;217.1691_44.0;245.1649_999.0;246.1673_115.9 9 31 696 696_CNP0169814 0.011899702660989447 0.7372810672460595 InChI=1S/C16H20N2O2/c1-9(2)14-15-11(8-13(18-14)16(19)20-3)10-6-4-5-7-12(10)17-15/h4-7,9,13-14,17-18H,8H2,1-3H3 1101.0;2184.0;1225.0;1144.0;1244.0;2020.0;1773.0;696.0;1877.0;1573.0;1001.0;1001.0;1968.0;653.0;753.0;1584.0;2184.0;708.0;1639.0;2167.0 2 58.0654:[C]([C])[C][N];91.0543:[c]([c][c][c][c][C])[c];92.0593:[c]1[c][c][c]c([c]1)[n];100.1114:[C]([C])([C])[C][N][C][C];117.0709:[C]([C])(C(=O)O[C])[N][C];118.0659:[c]([c])c1c([c])c([C])[c]n1;120.0801:[C]([C])([C])[C]1[c][c][C][C][N]1;130.0653:[c]1[c][c]c2c([C])[c]nc2[c]1;134.0976:[C]([C])([C])[C]c1c([C])[c][c]n1;139.0741:[c]1[C][C](C(=O)O[C])[N][C][c]1;143.0805:[c]1[c][c]c2c([C])c([C])nc2[c]1;144.0801:[c]1[c][c]c2[c]c([C][N])nc2[c]1;181.1233:[C]([C])([C])[C]1c([c][C][C]([C]O[C])[N]1)[n];186.1272:[c]1[c][c]c2[c]c([C]([C]([C])[C])[N])nc2[c]1;188.1432:[c]1[c][c]c2[c]c([C]([C]([C])[C])[N])nc2[c]1;189.1015:[C]([C])([C])[C]1c2c([C][C]([C]=O)[N]1)[c][c]n2;195.137:[C]([C])([C])[C][N][C]([C][c][c][c])C(=O)O[C];197.079:[c]1[c][c]c2c3[C][C]([C]=O)[N][C]c3nc2[c]1;245.1649:[c]1[c][c]c2[c]c([C]([C]([C])[C])[N][C][C]O[C])nc2[c]1;246.1673:[c]([c])c1c([c])c2[C][C]([C]O[C])[N][C]([C]([C])[C])c2n1 272.15247788 CNP0373681 C16H20N2O2 58.0654:[C3H6N+H]+H+;91.0543:[C7H6]+H+;92.0593:[C6H5N]+H+;100.1114:[C6H12N+H]+H+;117.0709:[C5H8NO2+2H]+H+;118.0659:[C8H6N+H]+H+;120.0801:[C8H12N-2H]+;130.0653:[C9H7N]+H+;134.0976:[C9H11N]+H+;139.0741:[C7H8NO2]+H+;143.0805:[C10H8N]+H+;144.0801:[C9H7N2]+H+;181.1233:[C10H16N2O]+H+;186.1272:[C12H14N2]+;188.1432:[C12H14N2+H]+H+;189.1015:[C11H12N2O]+H+;195.137:[C11H16NO2]+H+;197.079:[C12H9N2O]+;245.1649:[C15H18N2O+2H]+H+;246.1673:[C15H19N2O+2H]+H+ UHFFFAOYSA JYDHUPQJWUFVGK 254.39288849544943 58.0654_16.8;91.0543_439.6;92.0593_16.4;100.1114_55.9;117.0709_18.0;118.0659_38.8;120.0801_28.0;130.0653_39.6;134.0976_34.8;139.0741_18.4;143.0805_22.0;144.0801_16.8;181.1233_20.0;186.1272_40.0;188.1432_91.9;189.1015_40.0;195.137_23.6;197.079_44.0;245.1649_999.0;246.1673_115.9 20 31 696 696_CNP0373681 0.011845407723077303 0.719186231285416 InChI=1S/C16H20N2O2/c1-2-3-4-10-20-12-7-8-14-13(11-12)16(19)18-9-5-6-15(18)17-14/h7-8,11H,2-6,9-10H2,1H3 1670.0;1967.0;1101.0;1521.0;710.0;1101.0;1877.0;1291.0;653.0;753.0 2 58.0654:[C][C][C][n];92.0593:[c]1[c][c][c][c]c1[n];107.0489:[c]1[c]c([c][c][c]1)O[C];144.0801:[C]1[C][C]n2c1nc([c])c([c])[c]2;146.0608:[C]([C])[C][C]Oc1[c][c][c][c][c]1;189.1015:[C]([C])[C][C][C]Oc1[c][c][c]c([c]1)c=O;195.137:[C]([C])[C][C][C]O[c][c][c]c(n[C][C])=O;197.079:[C]1[C][C]n2c1nc3[c][c]c([c]c3[c]2)O[C];245.1649:[C]([C])[C][C][C]Oc1[c][c]c([c][c]1)nc2[C][C][C]n2;246.1673:[C]([C])[C][C][C]Oc1[c][c]c([c][c]1)nc2[C][C][C]n2 272.15247788 CNP0313711 C16H20N2O2 58.0654:[C3H6N+H]+H+;92.0593:[C6H3N+2H]+H+;107.0489:[C7H5O+H]+H+;144.0801:[C9H8N2]+;146.0608:[C10H11O-H]+;189.1015:[C12H14O2-H]+;195.137:[C11H16NO2]+H+;197.079:[C12H11N2O-2H]+;245.1649:[C15H20N2O]+H+;246.1673:[C15H20N2O+H]+H+ UHFFFAOYSA VYYPNDDZZRMPOM 248.1494112228354 58.0654_16.8;92.0593_16.4;107.0489_21.2;144.0801_16.8;146.0608_17.6;189.1015_40.0;195.137_23.6;197.079_44.0;245.1649_999.0;246.1673_115.9 10 31 696 696_CNP0313711 0.011603538112751926 0.719186231285416 InChI=1S/C16H20N2O2/c1-11(2)7-9-20-12-5-6-14-13(10-12)16(19)18-8-3-4-15(18)17-14/h5-6,10-11H,3-4,7-9H2,1-2H3 1670.0;1967.0;1101.0;1521.0;710.0;1101.0;1877.0;1291.0;653.0;753.0 2 58.0654:[C][C][C][n];92.0593:[c]1[c][c][c][c]c1[n];107.0489:[c]1[c]c([c][c][c]1)O[C];144.0801:[C]1[C][C]n2c1nc([c])c([c])[c]2;146.0608:[c]1[c]c([c][c][c]1)O[C][C][C][C];189.1015:[c]1[c]c([c]c([c]1)c=O)O[C][C][C]([C])[C];195.137:[C]([C])nc([c][c][c]O[C][C][C]([C])[C])=O;197.079:[C]1[C][C]n2c1nc3[c][c]c([c]c3[c]2)O[C];245.1649:[C]1[C][C]nc1nc2[c][c]c([c][c]2)O[C][C][C]([C])[C];246.1673:[C]1[C][C]nc1nc2[c][c]c([c][c]2)O[C][C][C]([C])[C] 272.15247788 CNP0394202 C16H20N2O2 58.0654:[C3H6N+H]+H+;92.0593:[C6H3N+2H]+H+;107.0489:[C7H5O+H]+H+;144.0801:[C9H8N2]+;146.0608:[C10H11O-H]+;189.1015:[C12H14O2-H]+;195.137:[C11H16NO2]+H+;197.079:[C12H11N2O-2H]+;245.1649:[C15H20N2O]+H+;246.1673:[C15H20N2O+H]+H+ UHFFFAOYSA YSIQNGFBVQMTMW 248.1494112228354 58.0654_16.8;92.0593_16.4;107.0489_21.2;144.0801_16.8;146.0608_17.6;189.1015_40.0;195.137_23.6;197.079_44.0;245.1649_999.0;246.1673_115.9 10 31 696 696_CNP0394202 0.011592284729335118 0.7047194700379401 InChI=1S/C16H20N2O2/c1-19-15-11-18(6-7-20-12-15)10-13-8-14-4-2-3-5-16(14)17-9-13/h2-5,8-9,15H,6-7,10-12H2,1H3 1113.0;1325.0;1325.0;1170.0;1990.0;765.0;1324.0;448.0;1784.0;305.0;405.0;1945.0;765.0;2132.0;1584.0;1025.0;2448.0;1213.0;2044.0;2144.0 2 58.0654:[C][C][N][C];91.0543:[c]1[c][c]c([c])[c][c]1;92.0593:[c]1[c][c][c]c([c]1)[n];105.0694:[C]([C][N])([C][O])O[C];107.0489:[C][C][N][C]c([c])[c][n];117.0709:[C]1[C][N][C][C]([C]O1)[O];118.0659:[c]1[c][c]c([c])c([c]1)n[c];130.0653:[c]1[c][c]c2[c][c][c]nc2[c]1;139.0741:[C]1[C]N([C][c])[C][C]([C]O1)[O];143.0805:[c]1[c][c]c2[c]c([c]nc2[c]1)[C];144.0801:[c]1[c][c]c2[c]c([c]nc2[c]1)[C];181.1233:[C][C]N([C]c([c])[c][n])[C][C]([C])O[C];186.1272:[c]1[c][c]c2[c]c([c]nc2[c]1)[C][N][C][C];188.1432:[c]([c])c1c([c])[c]c([c]n1)[C]N([C][C])[C];189.1015:[C]1[C]N([C]c2[c][c][c]n[c]2)[C][C][C]O1;195.0977:[c]1[c][c]c2[c]c([c]nc2[c]1)[C][N][C][C][C];195.137:[C]1[C]N([C][c][c][c][c])[C][C]([C]O1)O[C];197.079:[c]1[c][c]c2[c]c([c]nc2[c]1)[C][N][C][C][O];245.1649:[c]([c])c1c([c])[c]c([c]n1)[C]N([C][C])[C][C]([C])O[C];246.1673:[c]([c])c1c([c])[c]c([c]n1)[C]N([C][C])[C][C]([C])O[C] 272.15247788 CNP0005338 C16H20N2O2 58.0654:[C3H6N+H]+H+;91.0543:[C7H5+H]+H+;92.0593:[C6H4N+H]+H+;105.0694:[C4H8NO2+2H]+H+;107.0489:[C6H8N2-H]+;117.0709:[C5H9NO2+H]+H+;118.0659:[C8H6N+H]+H+;130.0653:[C9H6N+H]+H+;139.0741:[C7H11NO2-2H]+;143.0805:[C10H8N]+H+;144.0801:[C10H8N+H]+H+;181.1233:[C10H16N2O]+H+;186.1272:[C12H12N2+H]+H+;188.1432:[C12H13N2+2H]+H+;189.1015:[C11H12N2O]+H+;195.0977:[C13H11N2]+;195.137:[C11H16NO2]+H+;197.079:[C12H11N2O-2H]+;245.1649:[C15H19N2O+H]+H+;246.1673:[C15H19N2O+2H]+H+ UHFFFAOYSA KNWQDVOAMDXMFQ 243.15777188145623 58.0654_16.8;91.0543_439.6;92.0593_16.4;105.0694_20.8;107.0489_21.2;117.0709_18.0;118.0659_38.8;130.0653_39.6;139.0741_18.4;143.0805_22.0;144.0801_16.8;181.1233_20.0;186.1272_40.0;188.1432_91.9;189.1015_40.0;195.0977_19.6;195.137_23.6;197.079_44.0;245.1649_999.0;246.1673_115.9 20 31 696 696_CNP0005338 0.0112295536704798 0.7008967761165642 InChI=1S/C15H25ClO2/c1-9(2)10-6-12(3,4)8-15-13(5,17)11(16)7-14(10,15)18-15/h9-11,17H,6-8H2,1-5H3 1244.0;1404.0;1404.0;1404.0;1034.0;1404.0;1504.0;1404.0;686.0;1156.0;898.0;1404.0;1504.0 2 81.0695:[C][C]C([C])([C])[C];130.0653:[C]([C])([C])[C][C][C][C]Cl;144.0801:[C]([C])([C])[C]([C])[C][C][C]Cl;146.0608:[C]([C])([C])[C][C]([C][C]Cl)[O];181.1233:[C]([C])([C])[C]C12[C][C]C([C])(C1([C])O2)[O];186.1272:[C]([C])([C])[C]([C][C]([C])[C])[C][C][C]Cl;188.1432:[C]([C])([C])[C]([C][C]([C])[C])[C][C][C]Cl;189.1015:[C]([C])(C([C])([C][C]C([C])([C])[C])[O])Cl;195.137:[C]1[C]C([C])([C])[C]C23C([C])([C][C]C12O3)[O];197.079:[C]([C])([C])[C]C12[C][C]([C]([C])C1([C])O2)Cl;217.1691:[C]([C])([C])[C]1[C]C([C])([C])[C]C23[C]([C])[C][C]C12O3;245.1649:[C]([C])([C])[C][C]C([C])([C])[C][C]C([C])([C]([C])Cl)[O];246.1673:[C]([C])([C])[C][C]C([C])([C])[C][C]C([C])([C]([C])Cl)[O] 272.15430772 CNP0257461 C15H25ClO2 81.0695:[C6H11-2H]+;130.0653:[C7H11Cl]+;144.0801:[C8H13Cl]+;146.0608:[C7H11ClO]+;181.1233:[C11H17O2]+;186.1272:[C11H19Cl]+;188.1432:[C11H19Cl+H]+H+;189.1015:[C10H17ClO]+H+;195.137:[C12H18O2]+H+;197.079:[C11H15ClO-H]+;217.1691:[C15H23O-2H]+;245.1649:[C14H25ClO]+H+;246.1673:[C14H25ClO+H]+H+ UHFFFAOYSA ZXBCSPUAOMNNKQ 241.83878216139573 81.0695_17.6;130.0653_39.6;144.0801_16.8;146.0608_17.6;181.1233_20.0;186.1272_40.0;188.1432_91.9;189.1015_40.0;195.137_23.6;197.079_44.0;217.1691_44.0;245.1649_999.0;246.1673_115.9 13 31 696 696_CNP0257461 0.01089862654618657 0.6987399361885115 InChI=1S/C16H20N2O2/c1-4-18(5-2)15-9-7-13(8-10-15)11-14(12-17)16(19)20-6-3/h7-11H,4-6H2,1-3H3 653.0;1017.0;1117.0;753.0;653.0;853.0;696.0;1772.0;1160.0;1784.0;896.0;796.0;1438.0;1395.0;765.0;1833.0;2167.0 2 58.0654:[C]([C])[N][C];91.0543:[c]1[c]c([c][c][c]1)[C];92.0593:[c]1[c]c([c][c][c]1)[C];118.0659:[C]([C])[N]c1[c][c][c][c][c]1;120.0801:[C]([C])[N]c1[c][c][c][c][c]1;130.0653:[c]1[c]c([c][c][c]1)[C]=[C]C#N;134.0976:[C]([C])N([C])c1[c][c][c][c][c]1;139.0741:[C]([C])OC([C]=[C]c([c])[c])=O;144.0801:[C]([C])N([C])c1[c][c]c([c][c]1)[C];146.0608:[c][c]c([c][c])[C]=C(C#N)[C]=O;176.1438:[C]([C])N([C][C])c1[c][c]c([c][c]1)[C]=[C];186.1272:[C]([C])N([C])c1[c][c]c([c][c]1)[C]=[C]C#N;188.1432:[C]([C])N([C][C])c1[c][c]c([c][c]1)[C]=[C][C];189.1015:[C]([C])OC(C(=[C]c1[c][c][c][c][c]1)[C])=O;197.079:[C]([C])[N]c1[c][c]c([c][c]1)[C]=C(C#N)[C]=O;245.1649:[C]([C])N([C][C])c1[c][c]c([c][c]1)[C]=C([C])[C]O[C][C];246.1673:[C]([C])N([C][C])c([c])[c][c][c][C]=C(C#N)[C]O[C][C] 272.15247788 CNP0009812 C16H20N2O2 58.0654:[C3H7N]+H+;91.0543:[C7H5+H]+H+;92.0593:[C7H5+2H]+H+;118.0659:[C8H9N-H]+;120.0801:[C8H9N]+H+;130.0653:[C9H5N+2H]+H+;134.0976:[C9H11N]+H+;139.0741:[C8H8O2+2H]+H+;144.0801:[C10H12N-2H]+;146.0608:[C9H5NO+2H]+H+;176.1438:[C12H15N+2H]+H+;186.1272:[C12H12N2+H]+H+;188.1432:[C13H15N+2H]+H+;189.1015:[C12H10O2+2H]+H+;197.079:[C12H10N2O-H]+;245.1649:[C16H20NO+2H]+H+;246.1673:[C15H19N2O+2H]+H+ UHFFFAOYSA JFMVGZQLOXGKFR 241.09458193207325 58.0654_16.8;91.0543_439.6;92.0593_16.4;118.0659_38.8;120.0801_28.0;130.0653_39.6;134.0976_34.8;139.0741_18.4;144.0801_16.8;146.0608_17.6;176.1438_33.2;186.1272_40.0;188.1432_91.9;189.1015_40.0;197.079_44.0;245.1649_999.0;246.1673_115.9 17 31 696 696_CNP0009812 0.01095146014073237 0.6966758414555164 InChI=1S/C16H20N2O2/c1-14(19)20-12-5-4-11-18-10-3-2-8-16(18)15-7-6-9-17-13-15/h6-7,9,13,16H,2-3,8,10-12H2,1H3 1058.0;1834.0;653.0;896.0;2034.0;1058.0;753.0;653.0;653.0;653.0;1001.0;1784.0;937.0;837.0;1113.0;348.0;1596.0;2167.0 2 58.0654:[C]([C])[C][N];81.0695:[C]([C][C][C][c])[C];92.0593:[c]1[c][c]n[c]c1[C];100.1114:[C]1[C][C][C]N([C]1)[C];105.0694:[C]([C][C][C][c][c][c])[C];107.0489:[c]1[c][c]n[c]c1[C][N];118.0659:[c]1[c][c]n[c]c1[C][C][C];120.0801:[c]1[c][c]n[c]c1[C][C][C];134.0976:[C][C][C][C]c1[c][c][c]n[c]1;139.0741:C(#C[C][N][C])[C]OC([C])=O;144.0801:[C]#C[C][N][C]c1[c][c][c]n[c]1;176.1438:[C]1[C][C][C]([c][c][c])N([C]1)[C]C#C[C];186.1272:[C]1[C][C][C](c2[c][c][c]n[c]2)N([C]1)[C][C];188.1432:[C]1[C][C][C](c2[c][c][c]n[c]2)N([C]1)[C][C];189.1015:C(#C[C][N][C]([C])c1[c][c][c]n[c]1)[C][O];195.137:[C]1[C][C][C]N([C]1)[C]C#C[C]OC([C])=O;245.1649:[C][C][C][C](c1[c][c][c]n[c]1)[N][C]C#C[C]O[C][C];246.1673:[C]1[C][C][C](c([c])[c]n[c])N([C]1)[C]C#C[C]O[C][C] 272.15247788 CNP0383071 C16H20N2O2 58.0654:[C3H6N+H]+H+;81.0695:[C6H9]+;92.0593:[C6H5N]+H+;100.1114:[C6H11N+2H]+H+;105.0694:[C8H11-2H]+;107.0489:[C6H5N2+H]+H+;118.0659:[C8H9N-H]+;120.0801:[C8H9N]+H+;134.0976:[C9H11N]+H+;139.0741:[C7H9NO2]+;144.0801:[C9H7N2]+H+;176.1438:[C12H15N+2H]+H+;186.1272:[C12H15N2-H]+;188.1432:[C12H15N2]+H+;189.1015:[C11H11N2O+H]+H+;195.137:[C11H16NO2]+H+;245.1649:[C15H18N2O+2H]+H+;246.1673:[C15H19N2O+2H]+H+ UHFFFAOYSA AEKQCPMDROQBJU 240.38238268461905 58.0654_16.8;81.0695_17.6;92.0593_16.4;100.1114_55.9;105.0694_20.8;107.0489_21.2;118.0659_38.8;120.0801_28.0;134.0976_34.8;139.0741_18.4;144.0801_16.8;176.1438_33.2;186.1272_40.0;188.1432_91.9;189.1015_40.0;195.137_23.6;245.1649_999.0;246.1673_115.9 18 31 696 696_CNP0383071 0.011125564406716209 0.6953274769726653 InChI=1S/C16H20N2O2/c1-4-16(2,3)18-14(15(19)20)9-11-10-17-13-8-6-5-7-12(11)13/h4-8,10,14,17-18H,1,9H2,2-3H3,(H,19,20) 653.0;1773.0;1225.0;1773.0;796.0;448.0;1772.0;348.0;1673.0;896.0;653.0;653.0;1785.0;1672.0;1572.0;1148.0;2548.0;1555.0;2167.0 2 58.0654:[C]([C])([C])[N];91.0543:[c]1[c][c]c([c])[c][c]1;92.0593:[c]1[c][c][c]c([c]1)[n];105.0694:[c]1[c][c]c([c][C])[c][c]1;117.0709:C([C][N][C]([C])[C])(=O)[O];118.0659:[c]1[c][c]c2[c][c]nc2[c]1;120.0801:[c]([c])c1c([c])c([C])[c]n1;130.0653:[c]1[c][c]c2c([C])[c]nc2[c]1;134.0976:[C](=[C])C([C])([C])[N][C][C][c][c];139.0741:[C](=[C])[C]([C])[N][C]([C])C(=O)[O];143.0805:[c]1[c][c]c2c([C][C])[c]nc2[c]1;144.0801:[c]1[c][c]c2c([C][C])[c]nc2[c]1;181.1233:[C](=[C])C([C])([C])[N][C]([C][c][c][n])[C]=O;186.1272:[C](=[C])C([C])([C])[N][C][C]c1[c]n[c]c1[c];188.1432:[C](=[C])C([C])([C])[N][C][C]c1[c]n[c]c1[c];189.1015:[c]1[c][c]c2c([C][C]([C][O])[N])[c]nc2[c]1;195.137:[C](=[C])C([C])([C])[N][C]([C][c][c][c])C(=O)[O];245.1649:[c]1[c][c]c2c([C][C]([C][O])[N]C([C])([C])[C])[c]nc2[c]1;246.1673:[C](=[C])C([C])([C])[N][C]([C]c1[c]nc([c][c])c1[c])[C][O] 272.15247788 CNP0428610 C16H20N2O2 58.0654:[C3H7N]+H+;91.0543:[C7H4+2H]+H+;92.0593:[C6H5N]+H+;105.0694:[C8H6+2H]+H+;117.0709:[C5H9NO2+H]+H+;118.0659:[C8H6N+H]+H+;120.0801:[C8H7N+2H]+H+;130.0653:[C9H8N]+;134.0976:[C9H13N-H]+;139.0741:[C7H11NO2-2H]+;143.0805:[C10H9N]+;144.0801:[C10H9N]+H+;181.1233:[C10H14N2O+2H]+H+;186.1272:[C12H15N2-H]+;188.1432:[C12H15N2]+H+;189.1015:[C11H11N2O+H]+H+;195.137:[C11H15NO2+H]+H+;245.1649:[C15H18N2O+2H]+H+;246.1673:[C15H19N2O+2H]+H+ UHFFFAOYSA FBIXBOGZXBIOGD 239.917140389956 58.0654_16.8;91.0543_439.6;92.0593_16.4;105.0694_20.8;117.0709_18.0;118.0659_38.8;120.0801_28.0;130.0653_39.6;134.0976_34.8;139.0741_18.4;143.0805_22.0;144.0801_16.8;181.1233_20.0;186.1272_40.0;188.1432_91.9;189.1015_40.0;195.137_23.6;245.1649_999.0;246.1673_115.9 19 31 696 696_CNP0428610 0.011325790802606494 0.6882559453466022 InChI=1S/C16H20N2O2/c1-10(2)6-7-11-4-3-5-14-15(11)12(9-18-14)8-13(17)16(19)20/h3-6,9,13,18H,7-8,17H2,1-2H3,(H,19,20) 1224.0;1672.0;1572.0;1572.0;1572.0;2549.0;896.0;1772.0;696.0;1936.0;2550.0;696.0;696.0;448.0;1572.0;1191.0;2548.0;908.0;2067.0;2167.0 2 81.0695:[C]([C]=C([C])[C])[c];91.0543:[c]([c])[c][C][C]=[C][C];92.0593:c1([C])[c]nc([c])[c]1;105.0694:[c]([c][c])[c][C][C]=[C][C];107.0489:c1([C][C][N])[c]n[c][c]1;117.0709:[C]([C]=C([C])[C])c([c])[c][c];118.0659:[c]1[c][c]c2c([c]1)[c][c]n2;120.0801:[c]1[c][c]c([c]c1[C])n[c];130.0653:[c]1[c][c]c2c(c1[C])[c][c]n2;134.0976:[c]([c][c])c([C][C]=C([C])[C])[c];139.0741:c([C][C](C(=O)[O])[N])([c])[c][c];143.0805:[c]1[c][c]c2c(c1[C])c([C])[c]n2;144.0801:[c]1[c][c]c2c(c1[C])c([C])[c]n2;186.1272:[c]1[c][c]c2c(c1[C][C]=C([C])[C])[c][c]n2;188.1432:[C]([C]=C([C])[C])[c]c1c([C][C][N])[c]n[c]1;189.1015:[c]1[c][c]c2c([c]1)c([C][C]([C][O])[N])[c]n2;195.137:[C]([C]=C([C])[C])[c][c][c][C][C](C(=O)[O])[N];197.079:[c]1[c][c]c2c(c1[C])c([C][C]([C]=O)[N])[c]n2;245.1649:[C]([C]=C([C])[C])c([c])c1c([C][C]([C][O])[N])[c]nc1[c];246.1673:[C]([C]=C([C])[C])c([c])c1c([C][C]([C][O])[N])[c]nc1[c] 272.15247788 CNP0131192 C16H20N2O2 81.0695:[C6H9]+;91.0543:[C7H8-H]+;92.0593:[C6H5N]+H+;105.0694:[C8H9]+;107.0489:[C6H6N2]+H+;117.0709:[C9H10-H]+;118.0659:[C8H5N+2H]+H+;120.0801:[C8H7N+2H]+H+;130.0653:[C9H7N]+H+;134.0976:[C10H12+H]+H+;139.0741:[C7H7NO2+H]+H+;143.0805:[C10H9N]+;144.0801:[C10H9N]+H+;186.1272:[C13H14N+H]+H+;188.1432:[C12H15N2]+H+;189.1015:[C11H11N2O+H]+H+;195.137:[C11H15NO2+H]+H+;197.079:[C12H11N2O-2H]+;245.1649:[C15H19N2O+H]+H+;246.1673:[C15H19N2O+2H]+H+ UHFFFAOYSA MZSPRSJAOSKAAT 237.4771654111319 81.0695_17.6;91.0543_439.6;92.0593_16.4;105.0694_20.8;107.0489_21.2;117.0709_18.0;118.0659_38.8;120.0801_28.0;130.0653_39.6;134.0976_34.8;139.0741_18.4;143.0805_22.0;144.0801_16.8;186.1272_40.0;188.1432_91.9;189.1015_40.0;195.137_23.6;197.079_44.0;245.1649_999.0;246.1673_115.9 20 31 696 696_CNP0131192 0.011149382572254042 0.6773752794146135 InChI=1S/C16H20N2O2/c1-10(2)16(19)18-7-6-15-13(9-18)12-8-11(20-3)4-5-14(12)17-15/h4-5,8,10,17H,6-7,9H2,1-3H3 1101.0;1785.0;1596.0;1225.0;1834.0;1934.0;1213.0;2034.0;1113.0;1213.0;696.0;2284.0;2067.0;1967.0;865.0;2284.0;708.0;1596.0;2167.0 2 58.0654:[C]([C])[N][C];92.0593:[c]1[c][c][c][c]c1[n];100.1114:[C]([C])[N][C][C]([C])[C];107.0489:[c]1[c]c([c][c][c]1)O[C];118.0659:[C][C]c1c([C])[c]c([c])n1;120.0801:[C][C]c1c([C])[c]c([c])n1;130.0653:[c]1[c][c][c]c2c([C])[c]nc12;134.0976:[C][C]c1c([C])c([c])c([c])n1;143.0805:[c]1[c][c][c]c2c([C])c([C])nc12;144.0801:[c]1[c][c][c]c2c([C])c([C])nc12;146.0608:[c]1[c]c([c]c2[c][c]nc12)O[C];181.1233:[C]([C][c]n[c][c])N([C])C([C]([C])[C])=O;186.1272:[C]1[C]c2c([C]N1[C][C]([C])[C])[c]c([c])n2;188.1432:[C]1[C]c2c([C]N1[C][C]([C])[C])[c]c([c])n2;189.1015:[c]1[c]c([c]c2c3[C][N][C][C]c3nc12)[O];195.137:[C]([C])([C])C(N([C])[C][c][c][c][c]O[C])=O;197.079:[c]1[c][c][c]c2c3[C]N([C][C]c3nc12)[C]=O;245.1649:[c]1[c]c([c]c2c([C][N][C][C]([C])[C])c([C])nc12)O[C];246.1673:[C]1[C]c2c([C]N1[C][C]([C])[C])c([c][c]O[C])c([c])n2 272.15247788 CNP0282919 C16H20N2O2 58.0654:[C3H6N+H]+H+;92.0593:[C6H3N+2H]+H+;100.1114:[C6H11N+2H]+H+;107.0489:[C7H6O]+H+;118.0659:[C8H8N]+;120.0801:[C8H8N+H]+H+;130.0653:[C9H5N+2H]+H+;134.0976:[C9H9N+2H]+H+;143.0805:[C10H7N+H]+H+;144.0801:[C10H7N+2H]+H+;146.0608:[C9H7NO]+H+;181.1233:[C10H15N2O+H]+H+;186.1272:[C12H15N2-H]+;188.1432:[C12H15N2]+H+;189.1015:[C11H10N2O+2H]+H+;195.137:[C11H15NO2+H]+H+;197.079:[C12H9N2O]+;245.1649:[C15H18N2O+2H]+H+;246.1673:[C15H19N2O+2H]+H+ UHFFFAOYSA ICJIGVIGSCPBGR 233.7228793482445 58.0654_16.8;92.0593_16.4;100.1114_55.9;107.0489_21.2;118.0659_38.8;120.0801_28.0;130.0653_39.6;134.0976_34.8;143.0805_22.0;144.0801_16.8;146.0608_17.6;181.1233_20.0;186.1272_40.0;188.1432_91.9;189.1015_40.0;195.137_23.6;197.079_44.0;245.1649_999.0;246.1673_115.9 19 31 696 696_CNP0282919 0.011243066832363851 0.6663856416962025 InChI=1S/C16H20N2O2/c1-4-16(2,3)18-10-11(9-13(17)15(19)20)12-7-5-6-8-14(12)18/h4-8,10,13H,1,9,17H2,2-3H3,(H,19,20) 1674.0;1773.0;1630.0;1773.0;1674.0;853.0;1773.0;653.0;1672.0;2448.0;1673.0;1573.0;1785.0;448.0;1572.0;1148.0;1555.0;2167.0 2 58.0654:[C]([C])([C])[n];91.0543:[c]1[c][c]c([c])[c][c]1;92.0593:[c]1[c][c][c]c([c]1)[n];105.0694:[c]1[c][c]c([c][C])[c][c]1;117.0709:[c]1[c][c]c(c([C])[c])[c][c]1;118.0659:[c]1[c][c]c2[c][c]nc2[c]1;120.0801:[C](=[C])C([C])([C])n[c][c][C];130.0653:[c]1[c][c]c2c([C])[c]nc2[c]1;134.0976:[C](=[C])C([C])([C])n1[c][c][c][c]1;139.0741:[c]([c])[c][c][C][C](C(=O)[O])[N];143.0805:[C](=[C])[C]([C])nc1[c][c][c][c][c]1;144.0801:[C](=[C])[C]([C])nc1[c][c][c][c][c]1;181.1233:[C](=[C])C([C])([C])n[c][c][C][C]([C]=O)[N];186.1272:[C](=[C])C([C])([C])n1[c][c]c2[c][c][c][c]c21;188.1432:[C](=[C])C([C])([C])n1[c]c([C][C][N])c([c])[c]1;189.1015:[c]1[c][c]c2c([C][C]([C][O])[N])[c]nc2[c]1;245.1649:[c]1[c][c]c2c([C][C]([C][O])[N])[c]n(c2[c]1)C([C])([C])[C];246.1673:[C](=[C])C([C])([C])n1[c]c([C][C]([C][O])[N])c([c])c1[c][c] 272.15247788 CNP0316982 C16H20N2O2 58.0654:[C3H6N+H]+H+;91.0543:[C7H4+2H]+H+;92.0593:[C6H4N+H]+H+;105.0694:[C8H6+2H]+H+;117.0709:[C9H7+H]+H+;118.0659:[C8H5N+2H]+H+;120.0801:[C8H12N-2H]+;130.0653:[C9H7N]+H+;134.0976:[C9H10N+H]+H+;139.0741:[C7H8NO2]+H+;143.0805:[C10H10N-H]+;144.0801:[C10H10N]+;181.1233:[C10H14N2O+2H]+H+;186.1272:[C13H14N+H]+H+;188.1432:[C12H15N2]+H+;189.1015:[C11H11N2O+H]+H+;245.1649:[C15H18N2O+2H]+H+;246.1673:[C15H19N2O+2H]+H+ UHFFFAOYSA LOCNLUOBLWSOIZ 229.93099344895276 58.0654_16.8;91.0543_439.6;92.0593_16.4;105.0694_20.8;117.0709_18.0;118.0659_38.8;120.0801_28.0;130.0653_39.6;134.0976_34.8;139.0741_18.4;143.0805_22.0;144.0801_16.8;181.1233_20.0;186.1272_40.0;188.1432_91.9;189.1015_40.0;245.1649_999.0;246.1673_115.9 18 31 696 696_CNP0316982 0.011083300824776354 0.6517775829467378 InChI=1S/C16H20N2O2/c1-3-11(2)15(19)16(20)17-9-8-12-10-18-14-7-5-4-6-13(12)14/h4-7,10-11,18H,3,8-9H2,1-2H3,(H,17,20) 1729.0;1773.0;1225.0;1773.0;1529.0;1530.0;448.0;1629.0;348.0;1729.0;896.0;405.0;305.0;1968.0;448.0;2548.0;1291.0;2067.0;2167.0 2 58.0654:[C]([C][c])[N];91.0543:[c]1[c][c]c([c])[c][c]1;92.0593:[c]1[c][c][c]c([c]1)[n];105.0694:[c]1[c][c]c([c][C])[c][c]1;107.0489:[C]([C]c1[c]n[c][c]1)[N];117.0709:[c]1[c][c]c([c][C][C])[c][c]1;118.0659:[c]1[c][c]c2[c][c]nc2[c]1;120.0801:[c]([c])c1[c]c([C][C])[c]n1;130.0653:[c]1[c][c]c2c([C])[c]nc2[c]1;134.0976:[c]([c])c1c([c])c([C][C])[c]n1;139.0741:[C]([C])[N]C(C([C]([C])[C])=O)=O;143.0805:[c]1[c][c]c2c([C][C])[c]nc2[c]1;144.0801:[c]1[c][c]c2c([C][C])[c]nc2[c]1;181.1233:[C]([C])[C]([C])[C]C([N][C][C][c][c][n])=O;189.1015:[c]1[c][c]c2c([C][C][N][C]=O)[c]nc2[c]1;195.137:[C]([C])[C]([C])C(C([N][C][C][c][c][c])=O)=O;197.079:[c]1[c][c]c2c([C][C][N]C([C])=O)[c]nc2[c]1;245.1649:[C]([C])[C]([C])[C]C([N][C][C]c1[c]nc([c][c])c1[c])=O;246.1673:[C]([C])[C]([C])[C]C([N][C][C]c1[c]nc([c][c])c1[c])=O 272.15247788 CNP0348960 C16H20N2O2 58.0654:[C3H5N+2H]+H+;91.0543:[C7H4+2H]+H+;92.0593:[C6H5N]+H+;105.0694:[C8H6+2H]+H+;107.0489:[C6H7N2]+;117.0709:[C9H8]+H+;118.0659:[C8H6N+H]+H+;120.0801:[C8H8N+H]+H+;130.0653:[C9H8N]+;134.0976:[C9H9N+2H]+H+;139.0741:[C7H11NO2-2H]+;143.0805:[C10H10N-H]+;144.0801:[C10H10N]+;181.1233:[C10H16N2O]+H+;189.1015:[C11H11N2O+H]+H+;195.137:[C11H15NO2+H]+H+;197.079:[C12H11N2O-2H]+;245.1649:[C15H19N2O+H]+H+;246.1673:[C15H19N2O+2H]+H+ UHFFFAOYSA NIQUZFQMNMNAMD 224.8906005436141 58.0654_16.8;91.0543_439.6;92.0593_16.4;105.0694_20.8;107.0489_21.2;117.0709_18.0;118.0659_38.8;120.0801_28.0;130.0653_39.6;134.0976_34.8;139.0741_18.4;143.0805_22.0;144.0801_16.8;181.1233_20.0;189.1015_40.0;195.137_23.6;197.079_44.0;245.1649_999.0;246.1673_115.9 19 31 696 696_CNP0348960 0.011615239784320995 0.6450372795522014 InChI=1S/C16H20N2O2/c1-10(2)7-13-15(19)18-14(16(20)17-13)9-12-6-4-5-11(3)8-12/h4-6,8-10,13H,7H2,1-3H3,(H,17,20)(H,18,19) 1278.0;348.0;348.0;612.0;1378.0;653.0;1509.0;2385.0;961.0;1070.0;1170.0;918.0;1509.0;2342.0;708.0;1061.0 2 81.0695:[C]([C])([C])[C][C][C];91.0543:[c]1[c][c][c][c]c1[C];92.0593:[c]1[c][c][c][c]c1[C];105.0694:[c]1[c][c]c([c]c1[C])[C];107.0489:[C]([C])([C])[C][C]([C]=[N])[N];117.0709:[c]1[c][c]c([c]c1[C])[C]=[C];118.0659:[c]1[c][c]c([c][c]1)[C]=[C][N];120.0801:c([C])([c])[c]c([c])[C]=[C][N];130.0653:[c]1[c][c]c([c]c1[C])[C]=[C][N];143.0805:[c]1[c][c]c([c]c1[C])[C]=[C][C]=[N];144.0801:[c]1[c][c]c([c]c1[C])[C]=[C][C]=[N];146.0608:[c]1[c][c]c([c]c1[C])[C]=[C][C][O];189.1015:[c]1[c][c]c([c]c1[C])[C]=C(C(=N[C])[O])[N];195.137:[C]([C])([C])[C][C]C(=NC(=[C][c][c])[C][O])[O];197.079:[c]1[c][c]c([c]c1[C])[C]=C2C(=N[C][C]=N2)[O];245.1649:[c]1[c][c]c([c]c1[C])[C]=C(C(=N[C][C][C]([C])[C])[O])[N] 272.15247788 CNP0369319 C16H20N2O2 81.0695:[C6H8]+H+;91.0543:[C7H7]+;92.0593:[C7H7]+H+;105.0694:[C8H8]+H+;107.0489:[C6H8N2-H]+;117.0709:[C9H8]+H+;118.0659:[C8H5N+2H]+H+;120.0801:[C8H7N+2H]+H+;130.0653:[C9H8N]+;143.0805:[C10H7N+H]+H+;144.0801:[C10H7N+2H]+H+;146.0608:[C10H9O]+H+;189.1015:[C11H10N2O+2H]+H+;195.137:[C11H14NO2+2H]+H+;197.079:[C12H9N2O]+;245.1649:[C15H19N2O+H]+H+ UHFFFAOYSA VVXVZIGIGDNTDE 222.5649131958071 81.0695_17.6;91.0543_439.6;92.0593_16.4;105.0694_20.8;107.0489_21.2;117.0709_18.0;118.0659_38.8;120.0801_28.0;130.0653_39.6;143.0805_22.0;144.0801_16.8;146.0608_17.6;189.1015_40.0;195.137_23.6;197.079_44.0;245.1649_999.0 16 31 696 696_CNP0369319 0.010735222435734404 0.6255808217791233 InChI=1S/C16H20N2O2/c19-16-14-9-12(10-18(14)11-5-1-2-6-11)20-15-8-4-3-7-13(15)17-16/h3-4,7-8,11-12,14H,1-2,5-6,9-10H2,(H,17,19) 1506.0;1073.0;1449.0;1170.0;1769.0;1561.0;1263.0;665.0;1125.0;2185.0;1156.0;1061.0;2032.0 2 58.0654:[C]([C])[C][N];92.0593:[c]1[c][c]c([c][c]1)[N];107.0489:[c]1[c][c][c]c([c]1)O[C];130.0653:[C]1([C][C](C(=[N])[O])[N][C]1)[O];139.0741:[C]([C])N1[C][C]([C][C]1[C][O])[O];143.0805:[C]1([C][C](C(=[N])[O])N([C]1)[C])[O];146.0608:[c]1[c][c][c]c([c]1)O[C]([C][C])[C];181.1233:[C]1[C][C][C]([C]1)N2[C][C][C][C]2C(=[N])[O];189.1015:[c]1[c][c]c([c][c]1)N=C([C]2[C][C][C][N]2)[O];195.137:[C]([C])[C]([C][C])N1[C][C]([C][C]1[C][O])O[c];197.079:[c]1[c][c]c2c([c]1)O[C]3[C][C]([C]=N2)N([C]3)[C];245.1649:[C]1[C][C][C]([C]1)N2[C][C]([C][C]2)Oc3[c][c][c][c]c3[N];246.1673:[c]([c][c][c]N=C([C]1[C][C][C]N1[C]([C][C])[C][C])[O])[c] 272.15247788 CNP0112824 C16H20N2O2 58.0654:[C3H5N+2H]+H+;92.0593:[C6H4N+H]+H+;107.0489:[C7H5O+H]+H+;130.0653:[C5H7N2O2+2H]+H+;139.0741:[C7H10NO2-H]+;143.0805:[C6H8N2O2+2H]+H+;146.0608:[C10H10O]+;181.1233:[C10H16N2O]+H+;189.1015:[C11H11N2O+H]+H+;195.137:[C11H16NO2]+H+;197.079:[C12H10N2O-H]+;245.1649:[C15H19N2O+H]+H+;246.1673:[C15H20N2O+H]+H+ UHFFFAOYSA FVXZRXFNUZZAQF 215.85161929383412 58.0654_16.8;92.0593_16.4;107.0489_21.2;130.0653_39.6;139.0741_18.4;143.0805_22.0;146.0608_17.6;181.1233_20.0;189.1015_40.0;195.137_23.6;197.079_44.0;245.1649_999.0;246.1673_115.9 13 31 696 696_CNP0112824 0.010615126127039489 0.6191970143916145 InChI=1S/C16H20N2O2/c1-10(2)8-19-15-13(7-17)12-6-16(4,5)20-9-14(12)11(3)18-15/h1,6,8-9H2,2-5H3 2032.0;2115.0;2144.0;2044.0;1068.0;1673.0;1080.0;1280.0;908.0;1672.0;1256.0;1532.0;2216.0 2 92.0593:c([C])([c]C#N)[c][C];107.0489:C(=[C])([C])[C]O[c][c][C];130.0653:c([C][C]([C])[C])([c]C#N)[c][C];134.0976:c([C][C]([C])[C])([c]C#N)[c][C];144.0801:c1([C])c([C])c([C])c(C#N)[c]n1;146.0608:C(=[C])([C])[C]O[c]c(C#N)[c][C];186.1272:c1([C])c([C])c([C][C]([C])[C])c(C#N)[c]n1;188.1432:c1([C])c([C])c([C][C]([C])[C])c(C#N)[c]n1;189.1015:c12[C]C([C])([C])O[C]c2[c]n[c]c1C#N;195.137:c([C])(c1[C]OC([C])([C])[C][c]1)n[c]O[C];197.079:[C](=[C])[C]Oc1c(C#N)c([C])c([C])c([C])n1;245.1649:[C]([C])[C]Oc1c(C#N)c([C][C]([C])[C])c([C])c([C])n1;246.1673:C(=[C])([C])[C]O[c]c([C])c1[C]C([C])([C])O[C]c1[c][C] 272.15247788 CNP0394473 C16H20N2O2 92.0593:[C6H4N+H]+H+;107.0489:[C7H7O]+;130.0653:[C9H10N-2H]+;134.0976:[C9H10N+H]+H+;144.0801:[C9H7N2]+H+;146.0608:[C9H9NO-H]+;186.1272:[C12H13N2]+H+;188.1432:[C12H13N2+2H]+H+;189.1015:[C11H10N2O+2H]+H+;195.137:[C11H15NO2+H]+H+;197.079:[C12H11N2O-2H]+;245.1649:[C15H18N2O+2H]+H+;246.1673:[C16H20O2+H]+H+ UHFFFAOYSA CGNNUPJWGODUQJ 213.64893801927892 92.0593_16.4;107.0489_21.2;130.0653_39.6;134.0976_34.8;144.0801_16.8;146.0608_17.6;186.1272_40.0;188.1432_91.9;189.1015_40.0;195.137_23.6;197.079_44.0;245.1649_999.0;246.1673_115.9 13 31 696 696_CNP0394473 0.01072201043974263 0.6007720841791835 InChI=1S/C16H20N2O2/c1-3-12-11-6-10(9-19)8-16(12,17-2)13-4-5-15(20)18-14(13)7-11/h3-6,11-12,17,19H,1,7-9H2,2H3,(H,18,20) 1756.0;1920.0;2285.0;1256.0;1856.0;1044.0;1920.0;1201.0;2121.0;1156.0;1673.0;1044.0;1520.0;1365.0;1325.0 2 58.0654:[C]([C])[N][C];81.0695:[C](=[C])[C][C]([C])[C];91.0543:[C](=[C])[C][C]([C])[C][c];92.0593:[c]1[c][c]c([C])n[c]1;120.0801:[C](=[C])[C]([C][C])[C]([C])[N][C];134.0976:[C](=[C])[C]1[C][C]=[C][C][C]1[N][C];139.0741:[C](=[C][C][C][c]n[c][O])[C][O];146.0608:[C](=[C])[C]1[C]([C]=C([C][C]1)[C][O])[C];176.1438:[C](=[C])[C]1[C][C][c]c([c][c])C1([C])[N][C];186.1272:[C](=[C])[C]1[C][C]c2c([c][c][c]n2)[C]1[N][C];188.1432:[C](=[C])[C]1[C]2[C]=[C][C]C1([c]c([C]2)[n])[N][C];189.1015:[c]1[c]c2c([C][C][C]C2([C])[N][C])nc1[O];195.0977:[C](=[C])[C]1[C]([C])[C]c2c([c][c][c]n2)[C]1[N][C];197.079:[C](=[C])[C]1[C]([C])[C]c2c([c][c]c(n2)[O])[C]1[C];245.1649:[C](=[C])[C]1[C]2[C]=C([C]C1(c([c][c])c([C]2)[n])[N][C])[C][O] 272.15247788 CNP0366027 C16H20N2O2 58.0654:[C3H6N+H]+H+;81.0695:[C6H8]+H+;91.0543:[C7H8-H]+;92.0593:[C6H3N+2H]+H+;120.0801:[C8H12N-2H]+;134.0976:[C9H12N]+;139.0741:[C7H8NO2]+H+;146.0608:[C10H12O-2H]+;176.1438:[C12H15N+2H]+H+;186.1272:[C12H12N2+H]+H+;188.1432:[C12H14N2+H]+H+;189.1015:[C11H13N2O]+;195.0977:[C13H13N2-2H]+;197.079:[C13H12NO-H]+;245.1649:[C15H19N2O+H]+H+ UHFFFAOYSA CARBLNGQAWBJFV 207.29156438621493 58.0654_16.8;81.0695_17.6;91.0543_439.6;92.0593_16.4;120.0801_28.0;134.0976_34.8;139.0741_18.4;146.0608_17.6;176.1438_33.2;186.1272_40.0;188.1432_91.9;189.1015_40.0;195.0977_19.6;197.079_44.0;245.1649_999.0 15 31 696 696_CNP0366027 0.010757268432565704 0.5908258525415188 InChI=1S/C16H20N2O2/c1-9-6-10-7-12-11(2-3-14(20)18-12)16(8-9)15(10)13(19)4-5-17-16/h2-3,6,10,13,15,17,19H,4-5,7-8H2,1H3,(H,18,20) 1392.0;1613.0;1256.0;1585.0;1785.0;1349.0;1013.0;1201.0;1325.0;2036.0 2 81.0695:[C]([C])=[C][C]([C])[C];92.0593:[c]1[c][c]c([C])n[c]1;146.0608:[c]1[c]c([c]nc1[O])[C][C][C][C];186.1272:[C]1[C][C][C]2[C]3[C]=C([C])[C]C2([c][c][C]3)[N]1;188.1432:[C]1[C][C][C]2[C]3[C]=C([C])[C]C2([c][c][C]3)[N]1;189.1015:[c]1[c]c(c([C])nc1[O])[C]([C]C([C])=[C])[N];195.0977:[c]1[c]c2c([C][C]3[C]=C([C])[C]C2([C]3)[N])n[c]1;197.079:[c]1[c]c2c([C][C]3[C]=[C][C]C2([C]3)[N])nc1[O];245.1649:[c][c]c1c([C][C]2[C]=C([C])[C]C13[C]2[C]([C][C][N]3)[O])[n];246.1673:[c]([c]c1[c][C][C]2[C]=C([C])[C][C]1[C]2[C]([C][C])[O])[c][O] 272.15247788 CNP0123223 C16H20N2O2 81.0695:[C6H8]+H+;92.0593:[C6H3N+2H]+H+;146.0608:[C9H8NO]+;186.1272:[C13H15N]+H+;188.1432:[C13H15N+2H]+H+;189.1015:[C11H12N2O]+H+;195.0977:[C13H11N2]+;197.079:[C12H11N2O-2H]+;245.1649:[C15H19N2O+H]+H+;246.1673:[C16H19O2+2H]+H+ UHFFFAOYSA RGJUWLMFRYLAOJ 203.85969734343092 81.0695_17.6;92.0593_16.4;146.0608_17.6;186.1272_40.0;188.1432_91.9;189.1015_40.0;195.0977_19.6;197.079_44.0;245.1649_999.0;246.1673_115.9 10 31 696 696_CNP0123223 0.010606694108533562 0.5849757946352939 InChI=1S/C16H20N2O2/c1-2-4-15-14(3-1)17-16(20-15)12-5-8-18(11-12)13-6-9-19-10-7-13/h1-4,12-13H,5-11H2 1101.0;1456.0;1573.0;1774.0;2382.0;2252.0;2139.0;2139.0;2139.0;653.0;1356.0;2282.0;405.0;2449.0;1573.0;2144.0 2 58.0654:[C]([C])[N][C];92.0593:[c]1[c][c]c([c][c]1)[n];100.1114:[C][C][C]([C][C])[N][C];107.0489:[c]1[c][c][c]c([c]1)o[c];118.0659:[c]1[c][c]c([c][c]1)n[c][C];120.0801:[C]1[C][C]([C]N1[C]([C])[C])[c];130.0653:[c]1[c][c]c([c][c]1)n[c][C][C];143.0805:[c]1[c][c]c([c][c]1)n[c][C]([C])[C];144.0801:[c]1[c][c]c([c][c]1)n[c][C]([C])[C];146.0608:[c]1[c][c]c2c([c]1)oc([C][C])n2;181.1233:[C]1[C][C]([C]N1[C]2[C][C]O[C][C]2)[c][n];186.1272:[c]1[c][c]c([c][c]1)n[c][C]2[C][C]N([C]2)[C];189.1015:[c]1[c][c]c2c([c]1)oc([C]3[C][C][N][C]3)n2;195.137:[C]1[C][C]([C]N1[C]2[C][C]O[C][C]2)[c]o[c];245.1649:[c]1[c][c]c2c([c]1)oc([C]([C])[C][N][C]([C][C])[C][C])n2;246.1673:[c]([c])c1c([c])nc([C]2[C][C]N([C]2)[C]([C][C])[C][C])o1 272.15247788 CNP0010665 C16H20N2O2 58.0654:[C3H6N+H]+H+;92.0593:[C6H4N+H]+H+;100.1114:[C6H11N+2H]+H+;107.0489:[C7H4O+2H]+H+;118.0659:[C8H5N+2H]+H+;120.0801:[C8H12N-2H]+;130.0653:[C9H7N]+H+;143.0805:[C10H9N]+;144.0801:[C10H9N]+H+;146.0608:[C9H7NO]+H+;181.1233:[C10H16N2O]+H+;186.1272:[C12H12N2+H]+H+;189.1015:[C11H11N2O+H]+H+;195.137:[C11H16NO2]+H+;245.1649:[C15H18N2O+2H]+H+;246.1673:[C15H19N2O+2H]+H+ UHFFFAOYSA WPHHRUXEGGWJLY 201.8411820244509 58.0654_16.8;92.0593_16.4;100.1114_55.9;107.0489_21.2;118.0659_38.8;120.0801_28.0;130.0653_39.6;143.0805_22.0;144.0801_16.8;146.0608_17.6;181.1233_20.0;186.1272_40.0;189.1015_40.0;195.137_23.6;245.1649_999.0;246.1673_115.9 16 31 696 696_CNP0010665 0.010310445414843213 0.570873937682405 InChI=1S/C16H20N2O2/c19-16(20-11-10-18-8-4-1-5-9-18)14-12-17-15-7-3-2-6-13(14)15/h2-3,6-7,12,17H,1,4-5,8-11H2 1058.0;1773.0;1225.0;448.0;1201.0;448.0;1203.0;1729.0;460.0;1968.0;1553.0;2548.0;1596.0;2167.0 2 58.0654:[C]([C])[C][N];91.0543:[c]1[c][c]c([c])[c][c]1;92.0593:[c]1[c][c][c]c([c]1)[n];100.1114:[C]1[C][C][C]N([C]1)[C];117.0709:[C]([C])[N][C][C]O[C]=O;118.0659:[c]1[c][c]c2[c][c]nc2[c]1;130.0653:[c]1[c][c]c2c([c]nc2[c]1)[C];139.0741:[C]([C])OC(c1[c]n[c][c]1)=O;146.0608:[c]1[c][c]c2c([c]nc2[c]1)[C]=O;181.1233:[C]1[C][C][C]N([C]1)[C][C]O[C][c][c][n];189.1015:[c]1[c][c]c2c([c]nc2[c]1)[C]O[C][C][N];195.137:[C]1[C][C][C]N([C]1)[C][C]OC([c][c][c])=O;245.1649:[c]1[c][c]c2c([c]nc2[c]1)[C]O[C][C][N][C][C][C][C];246.1673:[C]1[C][C][C]N([C]1)[C][C]O[C]c2[c]nc([c][c])c2[c] 272.15247788 CNP0302499 C16H20N2O2 58.0654:[C3H6N+H]+H+;91.0543:[C7H4+2H]+H+;92.0593:[C6H5N]+H+;100.1114:[C6H12N+H]+H+;117.0709:[C5H8NO2+2H]+H+;118.0659:[C8H6N+H]+H+;130.0653:[C9H6N+H]+H+;139.0741:[C7H6NO2+2H]+H+;146.0608:[C9H6NO+H]+H+;181.1233:[C10H16N2O]+H+;189.1015:[C11H10N2O+2H]+H+;195.137:[C11H15NO2+H]+H+;245.1649:[C15H18N2O+2H]+H+;246.1673:[C15H19N2O+2H]+H+ UHFFFAOYSA YGKPIROTKVQCCU 196.97544996816055 58.0654_16.8;91.0543_439.6;92.0593_16.4;100.1114_55.9;117.0709_18.0;118.0659_38.8;130.0653_39.6;139.0741_18.4;146.0608_17.6;181.1233_20.0;189.1015_40.0;195.137_23.6;245.1649_999.0;246.1673_115.9 14 31 696 696_CNP0302499 0.010243273409518602 0.5695189968729578 InChI=1S/C16H20N2O2/c1-9(19)13-11-5-3-7-17-15(11)14(10(2)20)16-12(13)6-4-8-18-16/h17-18H,3-8H2,1-2H3 653.0;1672.0;1920.0;2167.0;1967.0;1772.0;2020.0;696.0;796.0;1101.0;1934.0;1596.0;1420.0 2 58.0654:[C][C][C][N];92.0593:[C]1[C][C][N][c]c1[c];107.0489:C([C])(c([c][C])[c][C])=O;118.0659:[C]1[C][C][N][c]c1[c][C][C];120.0801:[C]1[C][C][N][c]c1[c][C][C];146.0608:[C]1[C][C][N]c(c1[c])[c]C([C])=O;181.1233:[C][C][C][N][c]c(C([C])=O)[c][N][C][C];186.1272:[C]1[C][C][N]c2c1[c]c3[C][C][C][N]c3[c]2;188.1432:[C]1[C][C][N]c2c1[c]c3[C][C][C][N]c3[c]2;189.1015:[C]1[C][C][N]c2c1[c][c]c(c2C([C])=O)[N];195.137:[C]([C][C][N])[c]c(C([C])=O)[c][C][C][C][N];197.079:[C]1[C][C][N]c2c1c([C][C])[c][c]c2C([C])=O;245.1649:[C]([C][C])c1c(C([C])=O)c([C][C][C])[c]c(C([C])=O)[c]1 272.15247788 CNP0061163 C16H20N2O2 58.0654:[C3H7N]+H+;92.0593:[C6H7N-H]+;107.0489:[C7H7O]+;118.0659:[C8H10N-2H]+;120.0801:[C8H10N]+;146.0608:[C9H10NO-2H]+;181.1233:[C10H15N2O+H]+H+;186.1272:[C12H14N2]+;188.1432:[C12H14N2+H]+H+;189.1015:[C11H11N2O+H]+H+;195.137:[C11H17N2O+H]+H+;197.079:[C13H13NO-2H]+;245.1649:[C16H18O2+2H]+H+ UHFFFAOYSA YIKQOYPWGHCMHZ 196.5079385650221 58.0654_16.8;92.0593_16.4;107.0489_21.2;118.0659_38.8;120.0801_28.0;146.0608_17.6;181.1233_20.0;186.1272_40.0;188.1432_91.9;189.1015_40.0;195.137_23.6;197.079_44.0;245.1649_999.0 13 31 696 696_CNP0061163 0.01016895684985673 0.5153594139852532 InChI=1S/C16H20N2O2/c1-18-8-10(9-19)6-16(20)12-3-2-4-13-15(12)11(7-17-13)5-14(16)18/h2-4,7,10,14,17,19-20H,5-6,8-9H2,1H3 1713.0;1877.0;2122.0;1877.0;696.0;1877.0;1613.0;1713.0;1756.0;1656.0;1549.0;1113.0;1920.0;1001.0;1756.0 2 58.0654:[C]([C])[N][C];92.0593:c1([C][C])[c]n[c][c]1;117.0709:[c]1[c][c][c]c(c([C])[c])[c]1;118.0659:[c]([c])c1[c]c([C][C])[c]n1;130.0653:[c]1[c][c]c2c(c([C])[c]n2)[c]1;139.0741:[c]([c])[c][C]([C][C]([C])[C][O])[O];143.0805:[c]([c])c1c(c([C][C])[c]n1)[c][c];144.0801:[c]([c])c1c(c([C][C])[c]n1)[c][c];146.0608:[c]([c])c1c([c][c]n1)c([c])[C][O];186.1272:[c]([c])c1c(c([C][C]N([C])[C])[c]n1)[c][c];189.1015:[c]1[c][c]c2c([c][c]n2)c1[C]([C][N][C])[O];195.0977:[c]1[c][c]c2c3c([C][C]([C]([C])c13)[N][C])[c]n2;195.137:[c]([c])[c]C([C])([C]([C])N([C])[C][C][C][O])[O];197.079:[c]1[c][c]c2c3c([C][C]C([C][C])(c13)[O])[c]n2;245.1649:[c]([c])c1c(c([C][C]N([C])[C][C]([C])[C][O])[c]n1)[c][c] 272.15247788 CNP0305889 C16H20N2O2 58.0654:[C3H6N+H]+H+;92.0593:[C6H5N]+H+;117.0709:[C9H6+2H]+H+;118.0659:[C8H7N]+H+;130.0653:[C9H7N]+H+;139.0741:[C8H11O2]+;143.0805:[C10H8N]+H+;144.0801:[C10H8N+H]+H+;146.0608:[C9H6NO+H]+H+;186.1272:[C12H13N2]+H+;189.1015:[C11H10N2O+2H]+H+;195.0977:[C13H12N2-H]+;195.137:[C11H17NO2]+;197.079:[C13H10NO]+H+;245.1649:[C15H19N2O+H]+H+ UHFFFAOYSA QXZUNELTSLFOPJ 177.82061110932645 58.0654_16.8;92.0593_16.4;117.0709_18.0;118.0659_38.8;130.0653_39.6;139.0741_18.4;143.0805_22.0;144.0801_16.8;146.0608_17.6;186.1272_40.0;189.1015_40.0;195.0977_19.6;195.137_23.6;197.079_44.0;245.1649_999.0 15 31 696 696_CNP0305889 0.01006703101428108 0.5018290743914731 InChI=1S/C16H20N2O2/c1-14-10-20-16(8-11(14)5-6-15(14,16)2)13(19)18-12-4-3-7-17-9-12/h3-4,7,9,11H,5-6,8,10H2,1-2H3,(H,18,19) 1492.0;613.0;1404.0;305.0;1168.0;1616.0;2144.0 2 81.0695:[C]([C])[C]([C])[C][C];134.0976:[C]1[C][C]2[C][C]C1([C])C2([C])[C];181.1233:[C]1[C][C]2[C]C3([C][O])C1([C])C2([C])[C]O3;189.1015:[c]1[c][c]n[c]c1N=C([C]([C])[C]([C])[C])[O];195.137:[C]1[C][C]2[C]C3(C(=[N])[O])C1([C])C2([C])[C]O3;245.1649:[c]1[c][c]n[c]c1N=C([C]2[C][C]C([C])([C])C2([C])[C])[O];246.1673:[C]1[C][C]2[C][C](C(=Nc([c])[c]n[c])[O])C1([C])C2([C])[C] 272.15247788 CNP0372489 C16H20N2O2 81.0695:[C6H10-H]+;134.0976:[C10H15-H]+;181.1233:[C11H16O2]+H+;189.1015:[C11H12N2O]+H+;195.137:[C11H16NO2]+H+;245.1649:[C15H18N2O+2H]+H+;246.1673:[C15H19N2O+2H]+H+ UHFFFAOYSA NQOTWEWBZJOSEX 173.15207651038045 81.0695_17.6;134.0976_34.8;181.1233_20.0;189.1015_40.0;195.137_23.6;245.1649_999.0;246.1673_115.9 7 31 696 696_CNP0372489 0.009637472939991159 0.4719964680407286 InChI=1S/C16H20N2O2/c19-13-2-1-3-17-14(13)18-15(20)16-7-10-4-11(8-16)6-12(5-10)9-16/h1-3,10-12,19H,4-9H2,(H,17,18,20) 1173.0;1492.0;1585.0;1685.0;2021.0;448.0;1324.0 2 81.0695:[C]([C])[C][C]([C])[C];134.0976:[C]12[C][C]3[C][C]([C]1)[C][C]([C]2)[C]3;143.0805:[C]12[C][C]3[C][C]([C]1)[C]C([C]2)([C]3)[C];186.1272:[C]12[C][C]3[C][C]([C]1)[C]C([C]2)([C]3)[C]=N[c][n];188.1432:[C]12[C][C]3[C][C]([C]1)[C]C([C]2)([C]3)[C]=N[c][n];189.1015:[C]1[C][C]2[C][C][C]C([C]1)([C]2)C(=N[c][n])[O];245.1649:[c][c][c]n[c]N=C(C12[C][C]3[C][C]([C][C]([C]3)[C]1)[C]2)[O] 272.15247788 CNP0065376 C16H20N2O2 81.0695:[C6H10-H]+;134.0976:[C10H15-H]+;143.0805:[C11H13-2H]+;186.1272:[C12H14N2]+;188.1432:[C12H14N2+H]+H+;189.1015:[C11H14N2O-H]+;245.1649:[C15H19N2O+H]+H+ UHFFFAOYSA LFZPAEQMXXULLE 162.85857619134842 81.0695_17.6;134.0976_34.8;143.0805_22.0;186.1272_40.0;188.1432_91.9;189.1015_40.0;245.1649_999.0 7 31 696 696_CNP0065376 0.009446761597514404 0.3868782892268445 InChI=1S/C13H24N2O2S/c1-3-7-18(16,17)14-9-13-8-12-5-6-15(13)10-11(12)4-2/h4,11-14H,2-3,5-10H2,1H3 1101.0;1001.0;1275.0;827.0;1158.0;1117.0;1334.0 2 58.0654:[C]([C])[N][C];81.0695:[C](=[C])[C]([C])[C][C];107.0489:[C]([C])[C]S([N])=O;120.0801:[C](=[C])[C]1[C][N][C]([C][C]1)[C];134.0976:[C]1[C][C]2[C][C]([C])N1[C][C]2[C];146.0608:[C]([C])[C]S([N][C][C][C])=O;245.1649:[C]([C])[C]S([N][C][C]1[C][C]2[C][C]N1[C][C]2[C])=O 272.155849008 CNP0060236 C13H24N2O2S 58.0654:[C3H6N+H]+H+;81.0695:[C6H9]+;107.0489:[C3H8NOS]+H+;120.0801:[C8H12N-2H]+;134.0976:[C9H14N-2H]+;146.0608:[C6H13NOS-H]+;245.1649:[C12H22N2OS+2H]+H+ UHFFFAOYSA ZULSJSWGYSXEHR 133.4892347910361 58.0654_16.8;81.0695_17.6;107.0489_21.2;120.0801_28.0;134.0976_34.8;146.0608_17.6;245.1649_999.0 7 31 696 696_CNP0060236 0.00889685638174987 0.1978533647773863 InChI=1S/C21H20/c1-3-5-7-9-11-13-15-17-19-21-20-18-16-14-12-10-8-6-4-2/h1-2,5,7,17,19H,9-15H2 796.0;448.0;348.0;348.0;1160.0;796.0;448.0;348.0 2 81.0695:C(#[C])[C]=[C][C][C];91.0543:C(#[C])C#C[C][C][C];92.0593:C(#[C])C#C[C][C][C];105.0694:[C]([C])[C][C][C]=[C]C#[C];117.0709:C(#[C])C#C[C][C][C]C#[C];134.0976:C(#[C])[C]=[C][C][C][C][C][C]=[C];143.0805:[C]([C])[C][C][C]=[C]C#CC#C[C];188.1432:[C]([C])[C][C][C][C]=[C]C#CC#C[C][C][C] 272.15650064 CNP0302134 C21H20 81.0695:[C6H7+H]+H+;91.0543:[C7H7]+;92.0593:[C7H7]+H+;105.0694:[C8H10-H]+;117.0709:[C9H7+H]+H+;134.0976:[C10H13]+H+;143.0805:[C11H12-H]+;188.1432:[C14H17+2H]+H+ UHFFFAOYSA BZASOWOKZUQCSW 68.26770847686126 81.0695_17.6;91.0543_439.6;92.0593_16.4;105.0694_20.8;117.0709_18.0;134.0976_34.8;143.0805_22.0;188.1432_91.9 8 31 696 696_CNP0302134 0.007570288016686975 0.1352746656764606 InChI=1S/C12H16N8/c1-3-4-5-8-16-10(13)9-11(17-8)19(2)12(18-9)20-14-6-7-15-20/h6-7H,3-5H2,1-2H3,(H2,13,16,17) 1631.0;1730.0;610.0;1531.0;2552.0 2 92.0593:[C]([C])[C][C][c]n[c];107.0489:[c](c1[c]n([C])[c]n1)[N];146.0608:[C]([C])[C][C]c1n[c]c([c]n1)[n];189.1015:[C]([C])[C][C]c1n[c]c2c(n1)n([C])[c]n2;246.1673:[C]([C])[C][C][c]nc([c][c][N])n([C])[c]-n1n[c][c]n1 272.149792512 CNP0074910 C12H16N8 92.0593:[C6H8N-2H]+;107.0489:[C5H5N3]+;146.0608:[C8H9N3-H]+;189.1015:[C10H12N4]+H+;246.1673:[C12H16N6+H]+H+ UHFFFAOYSA CYYQMAWUIRPCNW 46.67543284440008 92.0593_16.4;107.0489_21.2;146.0608_17.6;189.1015_40.0;246.1673_115.9 5 31 696 696_CNP0074910 0.007421587176919755 0.1062295366569205 InChI=1S/C21H20/c1-4-10-18(11-5-1)16-21(20-14-8-3-9-15-20)17-19-12-6-2-7-13-19/h1-15,21H,16-17H2 1572.0;1772.0;348.0;348.0;696.0;796.0 2 81.0695:[c]([c])c([c][c])[C];91.0543:[c]1[c][c][c]c([c]1)[C];92.0593:[c]1[c][c][c]c([c]1)[C];105.0694:[c]1[c][c][c]c([c]1)[C][C];117.0709:[c]1[c][c][c]c([c]1)[C]([C])[C];143.0805:[c]1[c][c][c]c([c]1)[C][C][c][c][c] 272.15650064 CNP0056910 C21H20 81.0695:[C6H6+2H]+H+;91.0543:[C7H7]+;92.0593:[C7H7]+H+;105.0694:[C8H8]+H+;117.0709:[C9H10-H]+;143.0805:[C11H10]+H+ UHFFFAOYSA GDPISEKNRFFKMM 36.6536452300738 81.0695_17.6;91.0543_439.6;92.0593_16.4;105.0694_20.8;117.0709_18.0;143.0805_22.0 6 31 696 696_CNP0056910 0.007136880138402704 0.0898806502191819 InChI=1S/C21H20/c1-17(18-11-5-2-6-12-18)21(19-13-7-3-8-14-19)20-15-9-4-10-16-20/h2-17,21H,1H3 1572.0;1672.0;696.0;796.0;348.0;796.0 2 81.0695:[c]([c])c([c])[C][C];91.0543:[c]1[c][c][c]c([c]1)[C];92.0593:[c]1[c][c][c]c([c]1)[C];105.0694:[c]1[c][c][c]c([c]1)[C][C];117.0709:[c]1[c][c][c]c([c]1)[C][C][C];143.0805:[c]1[c][c][c]c([c]1)[C][C]([C])[c][c] 272.15650064 CNP0059034 C21H20 81.0695:[C6H7+H]+H+;91.0543:[C7H6]+H+;92.0593:[C7H6+H]+H+;105.0694:[C8H9]+;117.0709:[C9H10-H]+;143.0805:[C11H11]+ UHFFFAOYSA UVGJVHUDMMBHRM 31.012593764971736 81.0695_17.6;91.0543_439.6;92.0593_16.4;105.0694_20.8;117.0709_18.0;143.0805_22.0 6 31 696 696_CNP0059034 0.007065646779019688 1.0 InChI=1S/C12H20N2O2/c1-7(2)5-9-6-13-10(12(16)14-9)11(15)8(3)4/h6-8,11,15H,5H2,1-4H3,(H,14,16) 917.0;753.0;1017.0;1201.0;1101.0;448.0;653.0 2 84.0804:[C]([C])([C])[C][c][n];86.0966:[C]([C])([C])[C][c][n];122.069:[C]([C])([C])[C]([c]n[c][c])[O];155.1166:[C]([C])([C])[C]([c]n[c]c([C])[n])[O];183.1126:[C]([C])([C])[C](c1c(nc([C])[c]n1)=O)[O];197.1646:[C]([C])([C])[C]c([c]n[c][C]([C]([C])[C])[O])[n];198.1666:[C]([C])([C])[C]c([c]n[c][C]([C]([C])[C])[O])[n] 224.15247788 CNP0429564 C12H20N2O2 84.0804:[C5H10N]+;86.0966:[C5H10N+H]+H+;122.069:[C7H10NO-2H]+;155.1166:[C8H13N2O+H]+H+;183.1126:[C9H13N2O2+H]+H+;197.1646:[C11H20N2O]+H+;198.1666:[C11H20N2O+H]+H+ UHFFFAOYSA HNNUZZMCWXFRQM 337.42716096728145 84.0804_216.0;86.0966_297.0;122.069_91.8;155.1166_324.0;183.1126_124.2;197.1646_999.0;198.1666_243.0 7 19 560 560_CNP0429564 1.0 0.9883514453649608 InChI=1S/C12H20N2O2/c1-8(2)5-6-9-12(16)14-7-3-4-10(14)11(15)13-9/h8-10H,3-7H2,1-2H3,(H,13,15) 753.0;1309.0;1509.0;1201.0;1101.0;448.0;653.0 2 84.0804:[C]([C][C][C])[C][N];86.0966:[C]([C][C][C])[C][N];122.069:[C]1[C][C]N([C]1)C([C][C])=O;155.1166:[C]1[C][C][N][C]1C(=N[C][C][C])[O];183.1126:[C]1[C][C]N2[C]1C(=N[C]([C][C])C2=O)[O];197.1646:[C]1[C][C][N][C]1C(=N[C][C][C][C]([C])[C])[O];198.1666:[C]1[C][C][N][C]1C(=N[C][C][C][C]([C])[C])[O] 224.15247788 CNP0272986 C12H20N2O2 84.0804:[C5H9N]+H+;86.0966:[C5H9N+2H]+H+;122.069:[C7H10NO-2H]+;155.1166:[C8H13N2O+H]+H+;183.1126:[C9H13N2O2+H]+H+;197.1646:[C11H20N2O]+H+;198.1666:[C11H20N2O+H]+H+ UHFFFAOYSA IGZIEGLOLSUNTO 333.4966222474079 84.0804_216.0;86.0966_297.0;122.069_91.8;155.1166_324.0;183.1126_124.2;197.1646_999.0;198.1666_243.0 7 19 560 560_CNP0272986 0.00709146163028589 0.9746727020681571 InChI=1S/C12H20N2O2/c1-3-8(2)10-12(16)14-7-5-4-6-9(14)11(15)13-10/h8-10H,3-7H2,1-2H3,(H,13,15) 653.0;753.0;1061.0;1013.0;1349.0;653.0;653.0 2 84.0804:[C]1[C][C][C][N][C]1;86.0966:[C]([C])[C]([C])[C][N];122.069:[C]([C])[C]([C])[C]([C]=O)N=[C];155.1166:[C]([C])[C]([C])[C]N=C([C][N][C])[O];183.1126:[C]([C])[C]([C])[C]1C([N][C]([C])C(=N1)[O])=O;197.1646:[C]([C])[C]([C])[C]N=C([C]1[C][C][C][C][N]1)[O];198.1666:[C]([C])[C]([C])[C]N=C([C]1[C][C][C][C][N]1)[O] 224.15247788 CNP0260790 C12H20N2O2 84.0804:[C5H9N]+H+;86.0966:[C5H10N+H]+H+;122.069:[C7H8NO]+;155.1166:[C8H14N2O]+H+;183.1126:[C9H14N2O2]+H+;197.1646:[C11H20N2O]+H+;198.1666:[C11H20N2O+H]+H+ UHFFFAOYSA NUAAKGTVBAGZNF 328.88104273116727 84.0804_216.0;86.0966_297.0;122.069_91.8;155.1166_324.0;183.1126_124.2;197.1646_999.0;198.1666_243.0 7 19 560 560_CNP0260790 0.007043063077515835 0.970039510716158 InChI=1S/C12H20N2O2/c1-5-9(4)11-7-13-10(6-8(2)3)12(15)14(11)16/h7-9,16H,5-6H2,1-4H3 653.0;753.0;975.0;1101.0;448.0;653.0 2 84.0804:[C]([C])([C])[C][c][n];122.069:[C]([C])[C]([C])c([c])nc=O;155.1166:[C]([C])[C]([C])c([c]n[c][C])n[O];183.1126:[C]([C])[C]([C])c1[c]nc([C])c(n1[O])=O;197.1646:[C]([C])[C]([C])c([c]n[c][C][C]([C])[C])n[O];198.1666:[C]([C])[C]([C])c([c]n[c][C][C]([C])[C])n[O] 224.15247788 CNP0168796 C12H20N2O2 84.0804:[C5H9N]+H+;122.069:[C7H9NO-H]+;155.1166:[C8H13N2O+H]+H+;183.1126:[C9H13N2O2+H]+H+;197.1646:[C11H20N2O]+H+;198.1666:[C11H20N2O+H]+H+ UHFFFAOYSA IUZCDJYHMMWBBE 327.317678127044 84.0804_216.0;122.069_91.8;155.1166_324.0;183.1126_124.2;197.1646_999.0;198.1666_243.0 6 19 560 560_CNP0168796 0.014053355783087806 0.970039510716158 InChI=1S/C12H20N2O2/c1-8(2)5-10-7-13-11(6-9(3)4)12(15)14(10)16/h7-9,16H,5-6H2,1-4H3 653.0;753.0;975.0;1101.0;448.0;653.0 2 84.0804:[C]([C])([C])[C][c][n];122.069:[C]([C])([C])[C]c([c])nc=O;155.1166:[C]([C])([C])[C][c]n[c]c([C])n[O];183.1126:[C]([C])([C])[C]c1c(n(c([C])[c]n1)[O])=O;197.1646:[C]([C])([C])[C]c([c]n[c][C][C]([C])[C])n[O];198.1666:[C]([C])([C])[C]c([c]n[c][C][C]([C])[C])n[O] 224.15247788 CNP0305836 C12H20N2O2 84.0804:[C5H9N]+H+;122.069:[C7H9NO-H]+;155.1166:[C8H13N2O+H]+H+;183.1126:[C9H13N2O2+H]+H+;197.1646:[C11H20N2O]+H+;198.1666:[C11H20N2O+H]+H+ UHFFFAOYSA VIXDKWMATBSRFJ 327.317678127044 84.0804_216.0;122.069_91.8;155.1166_324.0;183.1126_124.2;197.1646_999.0;198.1666_243.0 6 19 560 560_CNP0305836 0.01392564734453664 0.9677492299627672 InChI=1S/C12H20N2O2/c1-8(2)5-10-11(15)14-9(7-13-10)6-12(3,4)16/h7-8,16H,5-6H2,1-4H3,(H,14,15) 653.0;753.0;1113.0;1101.0;448.0;653.0 2 84.0804:[C]([C])([C])[C][c][n];122.069:c([C][C]([C])[C])([c])nc=O;155.1166:c([C]C([C])([C])[O])([c]n[c][C])[n];183.1126:c1([C]C([C])([C])[O])[c]nc([C])c(n1)=O;197.1646:[C]([C])([C])[C][c]n[c]c([C]C([C])([C])[O])[n];198.1666:[C]([C])([C])[C][c]n[c]c([C]C([C])([C])[O])[n] 224.15247788 CNP0351682 C12H20N2O2 84.0804:[C5H9N]+H+;122.069:[C7H9NO-H]+;155.1166:[C8H13N2O+H]+H+;183.1126:[C9H13N2O2+H]+H+;197.1646:[C11H20N2O]+H+;198.1666:[C11H20N2O+H]+H+ UHFFFAOYSA LFPVONRFFDDQNC 326.54487519460935 84.0804_216.0;122.069_91.8;155.1166_324.0;183.1126_124.2;197.1646_999.0;198.1666_243.0 6 19 560 560_CNP0351682 0.009992919345995568 0.8753004351992529 InChI=1S/C12H20N2O2/c1-3-5-6-13-7-8-14(11-13)9-10-16-12(15)4-2/h4,7-8H,2-3,5-6,9-11H2,1H3 710.0;1860.0;610.0;1453.0;405.0;708.0;448.0;1553.0 2 84.0804:[C]([C])[C][C][N][C];86.0966:[C]([C])[C][C][N][C];122.069:[C](=[C])[C]O[C][C][N][C]=[C];127.1226:[C]([C])[C][C]N1[C]=[C][N][C]1;155.1166:[C]([C])[C]N1[C]=[C]N([C][C][O])[C]1;183.1126:[C](=[C])C(=O)O[C][C]N1[C]=[C]N([C])[C]1;197.1646:[C]([C])[C][C][N][C]=[C][N][C][C]O[C][C]=[C];198.1666:[C]([C])[C][C][N][C]N([C])[C][C]O[C][C]=[C] 224.15247788 CNP0345092 C12H20N2O2 84.0804:[C5H11N-H]+;86.0966:[C5H11N]+H+;122.069:[C7H9NO-H]+;127.1226:[C7H13N2+H]+H+;155.1166:[C8H14N2O]+H+;183.1126:[C9H13N2O2+H]+H+;197.1646:[C11H18N2O+2H]+H+;198.1666:[C11H19N2O+2H]+H+ UHFFFAOYSA SZMNPQWOHCYCPE 295.35014084270983 84.0804_216.0;86.0966_297.0;122.069_91.8;127.1226_68.9;155.1166_324.0;183.1126_124.2;197.1646_999.0;198.1666_243.0 8 19 560 560_CNP0345092 0.006606740078942954 0.7590085751719655 InChI=1S/C12H20N2O2/c1-8(2)5-10-7-13-11(6-9(3)4)12(15)14(10)16/h7-9,15H,5-6H2,1-4H3 1225.0;2032.0;2032.0;1685.0;1773.0;448.0;1325.0 2 84.0804:[C]([C])([C])[C][c][n];86.0966:[C]([C])([C])[C][c][n];122.069:[C]([C])([C])[C]c([c])n([c])=O;155.1166:[C]([C])([C])[C][c]n[c]c([C])n=O;183.1126:[C]([C])([C])[C]c1c(n(c([C])[c]n1)=O)[O];197.1646:[C]([C])([C])[C]c([c]n[c][C][C]([C])[C])n=O;198.1666:[C]([C])([C])[C][c]nc(c([C][C]([C])[C])[n])[O] 224.15247788 CNP0339961 C12H20N2O2 84.0804:[C5H9N]+H+;86.0966:[C5H9N+2H]+H+;122.069:[C7H9NO-H]+;155.1166:[C8H12N2O+2H]+H+;183.1126:[C9H13N2O2+H]+H+;197.1646:[C11H19N2O+H]+H+;198.1666:[C11H19N2O+2H]+H+ UHFFFAOYSA DNJZKZJAZHFYQY 256.11010867009776 84.0804_216.0;86.0966_297.0;122.069_91.8;155.1166_324.0;183.1126_124.2;197.1646_999.0;198.1666_243.0 7 19 560 560_CNP0339961 0.00814754755833159 0.6470920136934181 InChI=1S/C12H20N2O2/c1-12(2)8(5-11(12)13)4-9-6-10(7-15-3)16-14-9/h6,8,11H,4-5,7,13H2,1-3H3 696.0;696.0;853.0;1056.0;1355.0;696.0;1725.0 2 84.0804:[C]1[C][C]([C]1[C])[N];86.0966:[C]([C])([C]([C])[C])[N];93.0695:[C]1([C])[C][C]C1([C])[C];122.069:[C]([C]c1[c]c([C])on1)[C];155.1166:[C]1([C][c]no)[C][C](C1([C])[C])[N];183.1126:[C]([C]c1[c]c([C]O[C])on1)[C][C][N];197.1646:[C]1([C][c][c]c([C]O[C])o)[C][C]C1([C])[C] 224.15247788 CNP0005425 C12H20N2O2 84.0804:[C5H9N]+H+;86.0966:[C5H11N]+H+;93.0695:[C7H11-2H]+;122.069:[C7H7NO]+H+;155.1166:[C8H14N2O]+H+;183.1126:[C9H14N2O2]+H+;197.1646:[C12H18O2+2H]+H+ UHFFFAOYSA FZTCMJXBIGUGGC 218.34642106517128 84.0804_216.0;86.0966_297.0;93.0695_71.6;122.069_91.8;155.1166_324.0;183.1126_124.2;197.1646_999.0 7 19 560 560_CNP0005425 0.005834181312781525 1.0 InChI=1S/C15H15NO3/c1-10-8-12(17)15(2,19)14(18)13(10)16-9-11-6-4-3-5-7-11/h3-8,19H,9H2,1-2H3 696.0;1044.0;796.0;1060.0;305.0;305.0;1056.0;1256.0;696.0;696.0;696.0;2020.0;1465.0;1308.0;1144.0;1044.0;1044.0;713.0;1539.0;1439.0;1539.0;348.0;1320.0;1320.0 2 80.0491:C([C])(=[C])[C]=N[C];87.0439:C([C])([C]([C])[O])=O;91.0543:[c]1[c][c][c]c([c]1)[C];92.0589:[c]1[c][c][c]c([c]1)[C];95.0499:[C]([C])=[C]C([C][C])=O;97.0643:[C]([C])=[C]C([C][C])=O;117.0586:[c]1[c][c][c]c([c]1)[C]N=[C];117.0688:[c]1[c][c][c]c([c]1)[C]N=[C];118.0649:[c]1[c][c][c]c([c]1)[C]N=[C];120.081:[c]([c])[c][C]N=[C]C([C])=[C];128.062:[C]([C])C(C([C]([C])[O])=O)=[N];129.0654:[c]1[c][c][c]c([c]1)[C]N=[C][C];141.0675:[c]1[c][c][c]c([c]1)[C]N=[C][C]=[C];152.0621:C([C])(=[C])C(C([C]([C])[O])=O)=N[C];153.0706:C([C])(=[C])C(C([C]([C])[O])=O)=N[C];154.0653:C1([C])=[C]C(C([C])(C([C]1)=O)[O])=O;168.0801:[c]1[c][c][c]c([c]1)[C]N=C(C([C])=[C])[C];170.0966:[c]1[c][c][c]c([c]1)[C]N=C(C([C])=[C])[C];171.0999:[c]1[c][c][c]c([c]1)[C]N=C(C([C])=[C])[C];181.0835:C1([C])=[C]C(C([C])(C(C1=N[C])=O)[O])=O;198.092:[c]1[c][c][c]c([c]1)[C]N=C([C][C])C([C][C])=O;199.0935:[c]1[c][c][c]c([c]1)[C]N=C([C][C])C([C][C])=O;230.1174:[c]1[c][c][c]c([c]1)[C]N=C(C([C])=[C])C([C]([C])[O])=O;231.1208:[c]1[c][c][c]c([c]1)[C]N=C(C([C])=[C])C([C]([C])[O])=O 257.10519334 CNP0268009 C15H15NO3 80.0491:[C5H6N]+;87.0439:[C4H5O2+H]+H+;91.0543:[C7H7]+;92.0589:[C7H7]+H+;95.0499:[C6H6O]+H+;97.0643:[C6H6O+2H]+H+;117.0586:[C8H7N]+;117.0688:[C8H7N]+;118.0649:[C8H7N]+H+;120.081:[C8H8N+H]+H+;128.062:[C6H7NO2+2H]+H+;129.0654:[C9H7N]+;141.0675:[C10H8N-H]+;152.0621:[C8H10NO2]+;153.0706:[C8H10NO2]+H+;154.0653:[C8H8O3+H]+H+;168.0801:[C12H11N-H]+;170.0966:[C12H11N]+H+;171.0999:[C12H11N+H]+H+;181.0835:[C9H10NO3]+H+;198.092:[C13H12NO]+;199.0935:[C13H12NO]+H+;230.1174:[C14H15NO2]+H+;231.1208:[C14H15NO2+H]+H+ UHFFFAOYSA HRXAUDACLOQULD 348.4667361950648 80.0491_28.7;87.0439_29.3;91.0543_530.7;92.0589_68.7;95.0499_31.2;97.0643_35.6;117.0586_26.8;117.0688_40.6;118.0649_137.4;120.081_28.1;128.062_81.2;129.0654_28.1;141.0675_26.8;152.0621_74.9;153.0706_37.5;154.0653_36.8;168.0801_137.4;170.0966_999.0;171.0999_149.9;181.0835_45.6;198.092_99.9;199.0935_43.7;230.1174_106.1;231.1208_37.5 24 37 630 630_CNP0268009 1.0 0.9881779830100536 InChI=1S/C15H15NO3/c17-14-7-13(19-10-15(14)18)9-16-6-5-11-3-1-2-4-12(11)8-16/h1-4,7,10,18H,5-6,8-9H2 1058.0;696.0;1504.0;796.0;1465.0;653.0;753.0;753.0;653.0;710.0;710.0;958.0;1058.0;1604.0;1492.0;1213.0;1392.0;808.0;708.0;696.0;808.0;708.0 2 44.0494:[C]([C])[N];80.0491:[c]([c])[C]N([C])[C];87.0439:[c]([C])o[c][c][O];91.0543:[c]1[c][c][c]c([c]1)[C];92.0589:[c]1[c][c][c]c([c]1)[C];103.0546:[c]1[c][c]c([C])c([c]1)[C];105.07:[c]1[c][c]c([C])c([c]1)[C];117.0586:[c]1[c][c]c([C][C])c([c]1)[C];117.0688:[c]1[c][c]c([C][C])c([c]1)[C];118.0649:[c]1[c][c]c([C])c([c]1)[C][N];120.081:[c]1[c][c]c([C])c([c]1)[C][N];128.062:c([c]c=O)([C]N([C])[C])o;141.0675:c([c])([C]N([C])[C])o[c][c][O];152.0621:[C]([C])[N][C]c1[c]c([c][c]o1)=O;153.0706:[C]([C])N([C])[C]c([c])o[c][c][O];170.0966:[c]1[c][c]c2[C][C]N([C]c2[c]1)[C][c][c];171.0999:[c]1[c][c]c2[C][C]N([C]c2[c]1)[C][c][c];181.0835:[C]([C])N([C])[C]c1[c]c(c([c]o1)[O])=O;198.092:[c]1[c][c]c2[C][C]N([C]c2[c]1)[C][c][c]c=O;199.0935:[c]1[c][c]c2[C][C]N([C]c2[c]1)[C][c][c]c=O;230.1174:[c]1[c][c]c2[C][C]N([C]c2[c]1)[C]c([c])o[c][c][O];231.1208:[c]1[c][c]c2[C][C]N([C]c2[c]1)[C]c([c])o[c][c][O] 257.10519334 CNP0130370 C15H15NO3 44.0494:[C2H4N+H]+H+;80.0491:[C5H7N-H]+;87.0439:[C4H4O2+2H]+H+;91.0543:[C7H6]+H+;92.0589:[C7H6+H]+H+;103.0546:[C8H8-H]+;105.07:[C8H8]+H+;117.0586:[C9H10-H]+;117.0688:[C9H10-H]+;118.0649:[C8H8N]+;120.081:[C8H8N+H]+H+;128.062:[C6H7NO2+2H]+H+;141.0675:[C7H9NO2+H]+H+;152.0621:[C8H7NO2+2H]+H+;153.0706:[C8H11NO2]+;170.0966:[C12H13N-H]+;171.0999:[C12H13N]+;181.0835:[C9H11NO3]+;198.092:[C13H13NO-H]+;199.0935:[C13H13NO]+;230.1174:[C14H15NO2]+H+;231.1208:[C14H15NO2+H]+H+ UHFFFAOYSA MHSHKYQGEAQPMA 344.3471565193356 44.0494_30.6;80.0491_28.7;87.0439_29.3;91.0543_530.7;92.0589_68.7;103.0546_87.4;105.07_118.6;117.0586_26.8;117.0688_40.6;118.0649_137.4;120.081_28.1;128.062_81.2;141.0675_26.8;152.0621_74.9;153.0706_37.5;170.0966_999.0;171.0999_149.9;181.0835_45.6;198.092_99.9;199.0935_43.7;230.1174_106.1;231.1208_37.5 22 37 630 630_CNP0130370 0.0018235008682752098 0.98378601326123 InChI=1S/C10H15N3O5/c11-8-1-2-13(10(16)12-8)9-3-6(15)7(18-9)4-17-5-14/h1-2,6-7,9,14-15H,3-5H2,(H2,11,12,16) 1018.0;1731.0;653.0;865.0;1158.0;1068.0;765.0;1170.0;708.0;808.0;1168.0;1101.0;665.0;1013.0;1058.0;958.0;708.0;708.0;1170.0;1113.0;908.0;448.0;1223.0 2 87.0439:[C]1([C][C]O[C]1)[O];95.0499:[c]1[c]c(=[N])n[c]n1;103.0546:[C]1([C][C]([n])O[C]1)[O];105.0414:[c]1[c]c(=[N])n[c]n1[C];117.0586:[C]1([C][C]O[C]1[C][O])[O];117.0688:[C]1([C][C]([n])O[C]1[C])[O];118.0649:[C]([C])([C][C]O[C][O])[O];120.081:[C]([C])([C][C]O[C][O])[O];121.0647:[c]1[c]c(=[N])n[c]n1[C][C];128.062:[c]([c])n[C]1[C][C]([C]O1)[O];129.0654:[C]1([C][C]O[C]1[C]O[C])[O];141.0675:[c]([c])n[C]1[C][C]([C]([C])O1)[O];152.0621:[c]([c]c=[N])n[C]1[C][C]([C]O1)[O];153.0706:[c]([c]c=[N])n[C]1[C][C]([C]O1)[O];154.0653:[c]1[c]c(=[N])nc(n1[C]([C])[O])[O];168.0801:[c]1[c]c(=[N])nc(n1[C][C][C][O])[O];170.0966:[c]([c]c=[N])n[C]1[C][C]([C]([C])O1)[O];171.0999:[c]([c])n[C]1[C][C]([C]([C]O[C])O1)[O];181.0835:[c]1[c]c(=[N])nc(n1[C]2[C][C][C]O2)[O];198.092:[c]1[c]c(=[N])nc(n1[C]2[C][C]([C]O2)[O])[O];199.0935:[c]([c][c])n[C]1[C][C]([C]([C]O[C][O])O1)[O];230.1174:[c]([c]c(=[N])[n])n[C]1[C][C]([C]([C]O[C][O])O1)[O];231.1208:[c]([c][c])n([C]1[C][C]([C]([C]O[C][O])O1)[O])[c][O] 257.10117058000003 CNP0271373 C10H15N3O5 87.0439:[C4H6O2]+H+;95.0499:[C4H2N3+2H]+H+;103.0546:[C4H6NO2+2H]+H+;105.0414:[C5H3N3]+;117.0586:[C5H7O3+H]+H+;117.0688:[C5H8NO2+2H]+H+;118.0649:[C5H10O3]+;120.081:[C5H10O3+H]+H+;121.0647:[C6H5N3+H]+H+;128.062:[C6H8NO2+H]+H+;129.0654:[C6H9O3]+;141.0675:[C7H10NO2]+H+;152.0621:[C7H9N2O2-H]+;153.0706:[C7H9N2O2]+;154.0653:[C6H7N3O2]+H+;168.0801:[C7H9N3O2]+H+;170.0966:[C8H11N2O2+2H]+H+;171.0999:[C8H11NO3+H]+H+;181.0835:[C8H8N3O2+2H]+H+;198.092:[C8H10N3O3+H]+H+;199.0935:[C9H13NO4]+;230.1174:[C9H14N3O4+H]+H+;231.1208:[C10H14NO5+2H]+H+ UHFFFAOYSA HTSDUMXPFHGAPB 342.81670115549554 87.0439_29.3;95.0499_31.2;103.0546_87.4;105.0414_32.5;117.0586_26.8;117.0688_40.6;118.0649_137.4;120.081_28.1;121.0647_106.1;128.062_81.2;129.0654_28.1;141.0675_26.8;152.0621_74.9;153.0706_37.5;154.0653_36.8;168.0801_137.4;170.0966_999.0;171.0999_149.9;181.0835_45.6;198.092_99.9;199.0935_43.7;230.1174_106.1;231.1208_37.5 23 37 630 630_CNP0271373 0.001805836888908294 0.9709326157269076 InChI=1S/C10H15N3O5/c11-7(10(16)17)1-2-8(14)12-4-6-13-5-3-9(15)18-13/h3,5,7H,1-2,4,6,11H2,(H,12,14)(H,16,17) 796.0;708.0;808.0;753.0;348.0;1018.0;1113.0;1118.0;665.0;765.0;708.0;708.0;808.0;765.0;908.0;887.0;987.0;1256.0;975.0;934.0 2 44.0494:[C]([C])[N];87.0439:[C][C][C]C(=O)[O];103.0546:[C][C][C](C(=O)[O])[N];117.0586:[C]([C][C]C(=O)[O])[C][O];117.0688:[C]([C]N=C([C])[O])no;118.0649:[C]([C][C]C(=O)[O])[C][O];128.062:[C]([C][C](C(=O)[O])[N])[C]=[N];129.0654:[C]([C][C](C(=O)[O])[N])[C]=[N];141.0675:[C]([C][C](C(=O)[O])[N])[C]=N[C];152.0621:[c]1[c]c(=O)on1[C][C]N=[C][C];153.0706:[c]1[c]c(=O)on1[C][C]N=[C][C];154.0653:[C]([C][C](C(=O)[O])[N])[C]=N[C][C];168.0801:[C]([C])[C]=N[C][C]n1[c][c]c(=O)o1;170.0966:[C]([C][C](C(=O)[O])[N])[C]=N[C][C][n];171.0999:[C]([C][C](C(=O)[O])[N])[C]=N[C][C][n];181.0835:[C]([C][C][N])C(=N[C][C]n([c][c])o)[O];198.092:[C]([C][C]C(=O)[O])C(=N[C][C]n[c][c])[O];199.0935:[C]([C][C](C(=O)[O])[N])C(=N[C][C]n[c])[O];230.1174:[C]([C][C](C(=O)[O])[N])C(=N[C][C]n([c][c])o)[O];231.1208:[C]([C][C](C(=O)[O])[N])C(=N[C][C]n([c][c])o)[O] 257.10117058000003 CNP0106116 C10H15N3O5 44.0494:[C2H4N+H]+H+;87.0439:[C4H5O2+H]+H+;103.0546:[C4H8NO2]+H+;117.0586:[C5H7O3+H]+H+;117.0688:[C4H7N2O2+H]+H+;118.0649:[C5H7O3+2H]+H+;128.062:[C5H7N2O2]+H+;129.0654:[C5H7N2O2+H]+H+;141.0675:[C6H9N2O2]+;152.0621:[C7H7N2O2]+H+;153.0706:[C7H7N2O2+H]+H+;154.0653:[C7H11N2O2-H]+;168.0801:[C8H9N2O2+2H]+H+;170.0966:[C7H11N3O2]+H+;171.0999:[C7H11N3O2+H]+H+;181.0835:[C8H13N3O2-2H]+;198.092:[C9H12N2O3+H]+H+;199.0935:[C8H14N3O3-H]+;230.1174:[C9H15N3O4]+H+;231.1208:[C9H15N3O4+H]+H+ UHFFFAOYSA BGNZXEOTZCJZNF 338.33771966769257 44.0494_30.6;87.0439_29.3;103.0546_87.4;117.0586_26.8;117.0688_40.6;118.0649_137.4;128.062_81.2;129.0654_28.1;141.0675_26.8;152.0621_74.9;153.0706_37.5;154.0653_36.8;168.0801_137.4;170.0966_999.0;171.0999_149.9;181.0835_45.6;198.092_99.9;199.0935_43.7;230.1174_106.1;231.1208_37.5 20 37 630 630_CNP0106116 0.0017922901719057938 0.9442278105374348 InChI=1S/C10H15N3O5/c11-7(14)3-1-6(10(17)18)13-9(16)5-2-4-8(15)12-5/h5-6H,1-4H2,(H2,11,14)(H,12,15)(H,13,16)(H,17,18) 1509.0;1061.0;1731.0;653.0;1161.0;1018.0;1248.0;1118.0;305.0;405.0;796.0;796.0;696.0;696.0;696.0;896.0;1001.0;1309.0;908.0;1144.0 2 44.0494:[C]([C])[N];87.0439:[C][C][C]C(=O)[O];103.0546:[C][C][C](C(=O)[O])[N];117.0586:[C]([C][C]C(=O)[O])[C][O];117.0688:[C]([C][C][C][O])C(=[N])[O];118.0649:[C]([C][C]C(=O)[O])[C][O];128.062:[C]1[C][C](C(=[N])[O])N=C1[O];129.0654:[C]1[C][C](C(=[N])[O])N=C1[O];141.0675:[C]1[C][C](C(=N[C])[O])N=C1[O];152.0621:[C]1[C][C](C(=N[C][C])[O])N=C1[O];153.0706:[C]1[C][C](C(=N[C][C])[O])N=C1[O];154.0653:[C]1[C][C](C(=N[C][C])[O])N=C1[O];168.0801:[C][C][C]N=C([C]1[C][C]C(=N1)[O])[O];170.0966:[C][C][C]N=C([C]1[C][C]C(=N1)[O])[O];171.0999:[C][C][C](C(=O)[O])N=C([C][C][C])[O];181.0835:[C]([C][C]N=C([C]([C][C])[N])[O])C(=[N])[O];198.092:[C][C][C](C(=O)[O])N=C([C]1[C][C][C]=N1)[O];199.0935:[C]([C][C]N=C([C]N=C([C])[O])[O])C(=[N])[O];230.1174:[C]([C][C](C(=O)[O])N=C([C]([C][C])[N])[O])C(=[N])[O];231.1208:[C]([C][C](C(=O)[O])N=C([C][C][C][C][O])[O])[C][O] 257.10117058000003 CNP0311998 C10H15N3O5 44.0494:[C2H3N+2H]+H+;87.0439:[C4H6O2]+H+;103.0546:[C4H6NO2+2H]+H+;117.0586:[C5H7O3+H]+H+;117.0688:[C5H8NO2+2H]+H+;118.0649:[C5H7O3+2H]+H+;128.062:[C5H7N2O2]+H+;129.0654:[C5H7N2O2+H]+H+;141.0675:[C6H7N2O2+H]+H+;152.0621:[C7H9N2O2-H]+;153.0706:[C7H9N2O2]+;154.0653:[C7H9N2O2]+H+;168.0801:[C8H11N2O2]+H+;170.0966:[C8H11N2O2+2H]+H+;171.0999:[C8H12NO3]+H+;181.0835:[C8H11N3O2]+;198.092:[C9H11N2O3+2H]+H+;199.0935:[C8H11N3O3+H]+H+;230.1174:[C9H14N3O4+H]+H+;231.1208:[C10H14NO5+2H]+H+ UHFFFAOYSA ILAITOFTZJRIFJ 329.031983362592 44.0494_30.6;87.0439_29.3;103.0546_87.4;117.0586_26.8;117.0688_40.6;118.0649_137.4;128.062_81.2;129.0654_28.1;141.0675_26.8;152.0621_74.9;153.0706_37.5;154.0653_36.8;168.0801_137.4;170.0966_999.0;171.0999_149.9;181.0835_45.6;198.092_99.9;199.0935_43.7;230.1174_106.1;231.1208_37.5 20 37 630 630_CNP0311998 0.0017583991020436102 0.9272742948173192 InChI=1S/C10H15N3O5/c11-4-5-12-7(1-2-8(14)15)10(17)13-6-3-9(16)18-13/h3,6-7,12H,1-2,4-5,11H2,(H,14,15) 305.0;708.0;808.0;653.0;753.0;810.0;796.0;653.0;865.0;765.0;930.0;887.0;987.0;1030.0;348.0;348.0 2 44.0494:[C][C][N];87.0439:[C]([C][C])C(=O)[O];103.0546:[C]([C][C][N])C(=O)[O];117.0586:[C]([C][C][C]=O)C(=O)[O];117.0688:[C]([C][C][N][C])C(=O)[O];128.062:[C]([C][C][N][C][C])C(=O)[O];153.0706:[C]([C][C]([C]=O)[N][C][C][N])[C]=O;154.0653:[C]([C][C]([C]=O)[N][C][C][N])[C]=O;168.0801:[C]([C][N])[N][C]C(n[c][c]c=O)=O;170.0966:[C]([C][C](C([n])=O)[N][C][C][N])[C]=O;171.0999:[C]([C][C](C([n])=O)[N][C][C][N])[C]=O;181.0835:[C]([C][N])[N][C]([C])C(n[c][c]c=O)=O;198.092:[C]([C][N])[N][C]([C])C(n1[c][c]c(=O)o1)=O;199.0935:[C]([C][N])[N][C]([C])C(n1[c][c]c(=O)o1)=O;230.1174:[C]([C][C](C(n([c][c])o)=O)[N][C][C][N])C(=O)[O];231.1208:[C]([C][C](C(n([c][c])o)=O)[N][C][C][N])C(=O)[O] 257.10117058000003 CNP0276962 C10H15N3O5 44.0494:[C2H6N]+;87.0439:[C4H6O2]+H+;103.0546:[C4H7NO2+H]+H+;117.0586:[C5H6O3+2H]+H+;117.0688:[C5H9NO2+H]+H+;128.062:[C6H10NO2]+;153.0706:[C7H11N2O2-2H]+;154.0653:[C7H11N2O2-H]+;168.0801:[C7H10N3O2]+;170.0966:[C7H11N3O2]+H+;171.0999:[C7H11N3O2+H]+H+;181.0835:[C8H12N3O2-H]+;198.092:[C8H12N3O3]+;199.0935:[C8H12N3O3]+H+;230.1174:[C9H15N3O4]+H+;231.1208:[C9H15N3O4+H]+H+ UHFFFAOYSA IGYPQTBVDDPDBX 323.1242470725715 44.0494_30.6;87.0439_29.3;103.0546_87.4;117.0586_26.8;117.0688_40.6;128.062_81.2;153.0706_37.5;154.0653_36.8;168.0801_137.4;170.0966_999.0;171.0999_149.9;181.0835_45.6;198.092_99.9;199.0935_43.7;230.1174_106.1;231.1208_37.5 16 37 630 630_CNP0276962 0.0017531263470743582 0.9005954644572515 InChI=1S/C10H15N3O5/c1-12-6(11)2-3-13(10(12)17)9-8(16)7(15)5(4-14)18-9/h2-3,5,7-9,11,14-16H,4H2,1H3 1466.0;610.0;710.0;1168.0;1015.0;915.0;765.0;865.0;1225.0;1451.0;1306.0;1321.0;1321.0;708.0;708.0;1306.0;1406.0;1168.0;696.0;796.0 2 44.0494:n([C])[c];87.0439:[C]([C])[C]([C][O])[O];95.0499:[c]([c]c(=[N])n[C])[n];97.0643:[c]([c]c(=[N])n[C])[n];117.0586:[C]1([C])[C]([C]([C]O1)[O])[O];118.0649:[C]1([C])[C]([C]([C]O1)[O])[O];120.081:[C]([C][O])[C]([C]([C])[O])[O];121.0647:[c]1[c]c(=[N])n([C])[c]n1[C];141.0675:[c]([c]c=[N])n[C]O[C][C][O];152.0621:[c]1[c][c]n([C])c(n1[C][C][O])=O;153.0706:[c]1[c][c]n([C])c(n1[C][C][O])=O;154.0653:[c]1[c]c(=[N])n([C])c(n1[C][O])=O;168.0801:[c]1[c]c(=[N])n([C])c(n1[C][C][O])=O;170.0966:[c]([c]c(=[N])n[C])n[C]O[C][C][O];171.0999:[c]([c]c(=[N])n[C])n[C]O[C][C][O];181.0835:[c]1[c]c(=[N])n([C])c(n1[C][C]([C])[O])=O;198.092:[c]1[c]c(=[N])n([C])c(n1[C]O[C][C][O])=O;199.0935:[c]1[c]c(=[N])n([C])c(n1[C]O[C][C][O])=O;230.1174:[c]([c]c(=[N])n[C])n[C]1[C]([C]([C]([C][O])O1)[O])[O];231.1208:[c]([c]c(=[N])n[C])n[C]1[C]([C]([C]([C][O])O1)[O])[O] 257.10117058000003 CNP0163074 C10H15N3O5 44.0494:[C2H3N+2H]+H+;87.0439:[C4H5O2+H]+H+;95.0499:[C4H6N3-H]+;97.0643:[C4H6N3]+H+;117.0586:[C5H7O3+H]+H+;118.0649:[C5H7O3+2H]+H+;120.081:[C5H9O3+2H]+H+;121.0647:[C6H7N3]+;141.0675:[C6H8N2O2]+H+;152.0621:[C7H8N2O2]+;153.0706:[C7H8N2O2]+H+;154.0653:[C6H7N3O2]+H+;168.0801:[C7H9N3O2]+H+;170.0966:[C7H11N3O2]+H+;171.0999:[C7H11N3O2+H]+H+;181.0835:[C8H9N3O2+H]+H+;198.092:[C8H11N3O3]+H+;199.0935:[C8H11N3O3+H]+H+;230.1174:[C9H15N3O4]+H+;231.1208:[C9H15N3O4+H]+H+ UHFFFAOYSA RDPUKVRQKWBSPK 313.8275621314969 44.0494_30.6;87.0439_29.3;95.0499_31.2;97.0643_35.6;117.0586_26.8;118.0649_137.4;120.081_28.1;121.0647_106.1;141.0675_26.8;152.0621_74.9;153.0706_37.5;154.0653_36.8;168.0801_137.4;170.0966_999.0;171.0999_149.9;181.0835_45.6;198.092_99.9;199.0935_43.7;230.1174_106.1;231.1208_37.5 20 37 630 630_CNP0163074 0.0017306318085409964 0.855467338642391 InChI=1S/C15H15NO3/c1-8-7-15(2,3)16-12-9(8)5-6-10(19-4)11(12)13(17)14(16)18/h5-7H,1-4H3 653.0;2241.0;753.0;1877.0;1977.0;1977.0;1613.0;1934.0;2341.0;1934.0;1572.0;1613.0;1613.0;1113.0;1013.0;1113.0;1877.0;1013.0;1113.0 2 80.0491:C([C])([C])([C])[N][c];91.0543:[c][c]c(C([C])=[C])[c];92.0589:[c][c]c(C([C])=[C])[c];95.0499:[c]([c])c([c][c])O[C];105.0414:[c]([c])[c][c]c([c])O[C];105.07:C([C])(=[C][C]([C])[C])[c][c];118.0649:C1([C])=[C]C([C])([C])[N][c][c]1;120.081:C([C])(=[C]C([C])([C])[N])[c][c];121.0647:[c]([c][c]C([C])=[C])[c]O[C];152.0621:[C]([C])=[C]C([C])([C])[N]C([C]=O)=O;153.0706:[C]([C])=[C]C([C])([C])[N]C([C]=O)=O;168.0801:[c]1[c]c2C([C])=[C]C([C])([C])[N]c2[c][c]1;170.0966:[c]1[c]c2C([C])=[C]C([C])([C])[N]c2[c][c]1;171.0999:[c]1[c]c2C([C])=[C]C([C])([C])[N]c2[c][c]1;181.0835:c([c])([c]C(C([N][C]([C])[C])=O)=O)O[C];198.092:[c]1[c]c2C([C])=[C]C([C])([C])[N]c2c([c]1)[C]=O;199.0935:[c]1[c]c2C([C])=[C]C([C])([C])[N]c2c([c]1)[C]=O;230.1174:[c]1[c]c2C([C])=[C]C([C])([C])[N]c2c(c1O[C])[C]=O;231.1208:[c]1[c]c2C([C])=[C]C([C])([C])[N]c2c(c1O[C])[C]=O 257.10519334 CNP0210593 C15H15NO3 80.0491:[C5H7N-H]+;91.0543:[C7H6]+H+;92.0589:[C7H6+H]+H+;95.0499:[C6H5O+H]+H+;105.0414:[C7H5O]+;105.07:[C8H10-H]+;118.0649:[C8H10N-2H]+;120.081:[C8H11N-H]+;121.0647:[C8H9O]+;152.0621:[C8H10NO2]+;153.0706:[C8H10NO2]+H+;168.0801:[C12H11N-H]+;170.0966:[C12H11N]+H+;171.0999:[C12H11N+H]+H+;181.0835:[C9H10NO3]+H+;198.092:[C13H11NO]+H+;199.0935:[C13H11NO+H]+H+;230.1174:[C14H15NO2]+H+;231.1208:[C14H15NO2+H]+H+ UHFFFAOYSA HOKPHCZNVHWSGT 298.10191141819223 80.0491_28.7;91.0543_530.7;92.0589_68.7;95.0499_31.2;105.0414_32.5;105.07_118.6;118.0649_137.4;120.081_28.1;121.0647_106.1;152.0621_74.9;153.0706_37.5;168.0801_137.4;170.0966_999.0;171.0999_149.9;181.0835_45.6;198.092_99.9;199.0935_43.7;230.1174_106.1;231.1208_37.5 19 37 630 630_CNP0210593 0.0016957361339570909 0.8462640343968878 InChI=1S/C10H15N3O5/c1-4-2-13(10(17)12-8(4)11)9-7(16)6(15)5(3-14)18-9/h2,5-7,9,14-16H,3H2,1H3,(H2,11,12,17) 1018.0;1731.0;1158.0;1170.0;1323.0;765.0;765.0;865.0;1225.0;1268.0;1521.0;1321.0;1321.0;708.0;708.0;1714.0;1113.0;1168.0;696.0;796.0 2 87.0439:[N]=cnc([n])[O];95.0499:c([C])([c])c(=[N])n[c];97.0643:c([C])([c][n])c(=[N])[n];105.0414:c1([C])[c]n[c]nc1=[N];117.0586:[C]1([C])[C]([C]([C]O1)[O])[O];118.0649:[C]1([C])[C]([C]([C]O1)[O])[O];120.081:[C]([C][O])[C]([C]([C])[O])[O];121.0647:c1([C])[c]n([C])[c]nc1=[N];141.0675:c1([C])[c]n([C][O])c(n[c]1)[O];152.0621:c1([C])[c]n([C][C][O])c(n[c]1)[O];153.0706:c1([C])[c]n([C][C][O])c(n[c]1)[O];154.0653:c1([C])[c]n([C][O])c(nc1=[N])[O];168.0801:c1([C])[c]n([C][C][O])c(nc1=[N])[O];170.0966:c([C])([c]n[C]O[C][C][O])c(=[N])[n];171.0999:[c]([C])[c]n[C]1[C]([C]([C]([C])O1)[O])[O];181.0835:c1([C])[c]n([C][C]([C])[O])c(nc1=[N])[O];198.092:c1([C])[c]n([C]O[C][C][O])c(nc1=[N])[O];199.0935:c1([C])[c]n([C]O[C][C][O])c(nc1=[N])[O];230.1174:c([C])([c]n[C]1[C]([C]([C]([C][O])O1)[O])[O])c(=[N])[n];231.1208:c([C])([c]n([C]1[C]([C]([C]([C][O])O1)[O])[O])[c][O])[c] 257.10117058000003 CNP0135718 C10H15N3O5 87.0439:[C2H2N3O+2H]+H+;95.0499:[C5H4N2+2H]+H+;97.0643:[C4H5N3+H]+H+;105.0414:[C5H4N3-H]+;117.0586:[C5H7O3+H]+H+;118.0649:[C5H7O3+2H]+H+;120.081:[C5H9O3+2H]+H+;121.0647:[C6H4N3+2H]+H+;141.0675:[C6H6N2O2+2H]+H+;152.0621:[C7H8N2O2]+;153.0706:[C7H8N2O2]+H+;154.0653:[C6H7N3O2]+H+;168.0801:[C7H9N3O2]+H+;170.0966:[C7H10N3O2+H]+H+;171.0999:[C8H11NO3+H]+H+;181.0835:[C8H9N3O2+H]+H+;198.092:[C8H11N3O3]+H+;199.0935:[C8H11N3O3+H]+H+;230.1174:[C9H14N3O4+H]+H+;231.1208:[C10H14NO5+2H]+H+ UHFFFAOYSA ZAYHVCMSTBRABG 294.89486602555155 87.0439_29.3;95.0499_31.2;97.0643_35.6;105.0414_32.5;117.0586_26.8;118.0649_137.4;120.081_28.1;121.0647_106.1;141.0675_26.8;152.0621_74.9;153.0706_37.5;154.0653_36.8;168.0801_137.4;170.0966_999.0;171.0999_149.9;181.0835_45.6;198.092_99.9;199.0935_43.7;230.1174_106.1;231.1208_37.5 20 37 630 630_CNP0135718 0.0016791917450874208 0.8189526792135354 InChI=1S/C15H15NO3/c1-8-7-15(2,3)16-12-10(8)5-9(19-4)6-11(12)13(17)14(16)18/h5-7H,1-4H3 653.0;2241.0;753.0;2341.0;1836.0;1936.0;1613.0;1934.0;1934.0;1572.0;2241.0;1613.0;1613.0;1113.0;1013.0;1113.0;1877.0;1013.0;1113.0 2 80.0491:C([C])([C])([C])[N][c];92.0589:C([C])(=[C][C]([C])[C])[c];95.0499:[C]([C])[c][c][c]O[C];97.0643:[C]([C])[c][c][c]O[C];105.0414:c1([c][c][c][c][c]1)O[C];105.07:C([C])(=[C][C]([C])[C])[c][c];120.081:C([C])(=[C]C([C])([C])[N])[c][c];121.0647:C([C])(=[C])[c][c]c([c])O[C];149.0968:C([C])(=[C][C]([C])[C])[c][c][c]O[C];152.0621:[C]([C])=[C]C([C])([C])[N]C([C]=O)=O;153.0706:[C]([C])=[C]C([C])([C])[N]C([C]=O)=O;168.0801:C1([C])=[C]C([C])([C])[N]c2c1[c][c][c][c]2;170.0966:C1([C])=[C]C([C])([C])[N]c2c1[c][c][c][c]2;171.0999:C1([C])=[C]C([C])([C])[N]c2c1[c][c][c][c]2;181.0835:[c]([c][c]C(C([N][C]([C])[C])=O)=O)O[C];198.092:C1([C])=[C]C([C])([C])[N]c2c1[c][c][c]c2[C]=O;199.0935:C1([C])=[C]C([C])([C])[N]c2c1[c][c][c]c2[C]=O;230.1174:C1([C])=[C]C([C])([C])[N]c2c1[c]c([c]c2[C]=O)O[C];231.1208:C1([C])=[C]C([C])([C])[N]c2c1[c]c([c]c2[C]=O)O[C] 257.10519334 CNP0319701 C15H15NO3 80.0491:[C5H7N-H]+;92.0589:[C7H10-2H]+;95.0499:[C6H7O]+;97.0643:[C6H7O+H]+H+;105.0414:[C7H5O]+;105.07:[C8H10-H]+;120.081:[C8H11N-H]+;121.0647:[C8H9O]+;149.0968:[C10H14O-H]+;152.0621:[C8H10NO2]+;153.0706:[C8H10NO2]+H+;168.0801:[C12H11N-H]+;170.0966:[C12H11N]+H+;171.0999:[C12H11N+H]+H+;181.0835:[C9H10NO3]+H+;198.092:[C13H11NO]+H+;199.0935:[C13H11NO+H]+H+;230.1174:[C14H15NO2]+H+;231.1208:[C14H15NO2+H]+H+ UHFFFAOYSA BCSGQDMAQOOCSY 285.37776722374457 80.0491_28.7;92.0589_68.7;95.0499_31.2;97.0643_35.6;105.0414_32.5;105.07_118.6;120.081_28.1;121.0647_106.1;149.0968_26.2;152.0621_74.9;153.0706_37.5;168.0801_137.4;170.0966_999.0;171.0999_149.9;181.0835_45.6;198.092_99.9;199.0935_43.7;230.1174_106.1;231.1208_37.5 19 37 630 630_CNP0319701 0.0016601517284059828 0.8073541433109664 InChI=1S/C15H15NO3/c1-8-13(19-3)12(17)11-9-6-4-5-7-10(9)16-14(11)15(8,2)18/h4-7,16,18H,1-3H3 696.0;1837.0;796.0;1225.0;1156.0;1056.0;2122.0;2184.0;796.0;796.0;1144.0;1056.0;1785.0;2184.0;1773.0;1320.0;1420.0;1520.0;1225.0;1056.0;1156.0 2 80.0491:[c]([c][c])[c][c][n];92.0589:[c]1[c][c][c]c([c]1)[n];95.0499:C([C])(=[C]O[C])[C][C];97.0643:C([C])(=[C]O[C])[C][C];103.0546:[c]1[c][c]c([c][c]1)[c][c];105.0414:[c]([c][c][c][c][C]=O)[c];117.0586:[c]1[c][c]c2c([c]1)n[c][c]2;117.0688:[c]1[c][c]c2c([c]1)n[c][c]2;129.0654:C(=[C][C]([C])[O])([C]=O)O[C];141.0675:[c]1[c][c]c2c([c]1)nc([c]2)[C][C];152.0621:C1([C])=[C]C([c]c(C1([C])[O])[n])=O;153.0706:C([C])(=[C]O[C])C([C])([c]n[c])[O];154.0653:C1([c][c]C([C])([C]=C1O[C])[O])=O;168.0801:[c]1[c][c]c2c([c]1)nc([c]2)[C]([C])[C][C];170.0966:[c]1[c][c]c2c([c]1)nc([c]2)[C]([C])[C][C];171.0999:[c]1[c][c]c2c([c]1)nc([c]2)[C]([C])[C][C];181.0835:C1([C])=C(C([c]c(C1([C])[O])[n])=O)O[C];198.092:[c]1[c][c]c2c([c]1)nc([c]2)C([C])(C([C])=[C])[O];199.0935:[c]1[c][c]c2c([c]1)nc([c]2)C([C])(C([C])=[C])[O];230.1174:[c]1[c][c]c2c([c]1)nc([c]2)C([C])(C([C])=[C]O[C])[O];231.1208:[c]1[c][c]c2c([c]1)nc([c]2)C([C])(C([C])=[C]O[C])[O] 257.10519334 CNP0292772 C15H15NO3 80.0491:[C5H5N]+H+;92.0589:[C6H5N]+H+;95.0499:[C6H8O-H]+;97.0643:[C6H8O]+H+;103.0546:[C8H4+2H]+H+;105.0414:[C7H4O]+H+;117.0586:[C8H5N+H]+H+;117.0688:[C8H5N+H]+H+;129.0654:[C6H7O3+H]+H+;141.0675:[C10H7N]+;152.0621:[C8H7NO2+2H]+H+;153.0706:[C8H11NO2]+;154.0653:[C8H7O3+2H]+H+;168.0801:[C12H10N]+;170.0966:[C12H10N+H]+H+;171.0999:[C12H10N+2H]+H+;181.0835:[C9H11NO3]+;198.092:[C13H11NO]+H+;199.0935:[C13H11NO+H]+H+;230.1174:[C14H15NO2]+H+;231.1208:[C14H15NO2+H]+H+ UHFFFAOYSA XHIVRAVUXVHJKQ 281.3360632731351 80.0491_28.7;92.0589_68.7;95.0499_31.2;97.0643_35.6;103.0546_87.4;105.0414_32.5;117.0586_26.8;117.0688_40.6;129.0654_28.1;141.0675_26.8;152.0621_74.9;153.0706_37.5;154.0653_36.8;168.0801_137.4;170.0966_999.0;171.0999_149.9;181.0835_45.6;198.092_99.9;199.0935_43.7;230.1174_106.1;231.1208_37.5 21 37 630 630_CNP0292772 0.0016637414185727496 0.7485963957315003 InChI=1S/C15H15NO3/c1-15(2)13-12(14(18)19-15)10(8-11(17)16-13)9-6-4-3-5-7-9/h3-7,10H,8H2,1-2H3,(H,16,17) 708.0;808.0;696.0;696.0;796.0;1373.0;1573.0;796.0;2385.0;696.0;1521.0;1521.0;2185.0;1604.0;1013.0;1504.0;1056.0;1056.0;1056.0;1366.0;348.0;1056.0;1056.0 2 87.0439:[C]([C])([C])O[C]=O;91.0543:[c]1[c][c][c]c([c]1)[C];92.0589:[c]1[c][c][c]c([c]1)[C];95.0499:[C](=[C][C]=O)[C]([C])[C];97.0643:[C](=[C][C]=O)[C]([C])[C];103.0546:[c]1[c][c][c]c([c]1)[C][C];105.0414:[c]([c])c([c])[C][C][C][O];105.07:[c]1[c][c][c]c([c]1)[C][C];117.0586:[c]1[c][c][c]c([c]1)[C][C][C];117.0688:[c]1[c][c][c]c([c]1)[C][C][C];121.0647:[c]([c])c([c][c])[C][C][C][O];128.062:C(=[C])(C([C])([C])[O])N=[C][O];129.0654:[c]1[c][c][c]c([c]1)[C][C][C]=[N];141.0675:C([C])(=NC(=[C])C([C])([C])[O])[O];152.0621:[C]1[C]C(=NC(=[C]1)C([C])([C])[O])[O];153.0706:[C]1[C]C(=NC(=[C]1)C([C])([C])[O])[O];154.0653:[c]1[c][c][c]c([c]1)[C]2[C][C]=N[C]=[C]2;168.0801:[C]([C][C][O])C1=[C]C([C])([C])OC1=O;181.0835:[C]1[C]C(=NC2=C1C(=O)OC2([C])[C])[O];198.092:[c]1[c][c][c]c([c]1)[C]2[C]C(=NC(=[C]2)[C][C])[O];199.0935:[c]1[c][c][c]c([c]1)[C]2[C]C(=NC(=[C]2)[C][C])[O];230.1174:[c]1[c][c][c]c([c]1)[C]2[C]C(=NC(=[C]2)C([C])([C])[O])[O];231.1208:[c]1[c][c][c]c([c]1)[C]2[C]C(=NC(=[C]2)C([C])([C])[O])[O] 257.10519334 CNP0112236 C15H15NO3 87.0439:[C4H6O2]+H+;91.0543:[C7H6]+H+;92.0589:[C7H6+H]+H+;95.0499:[C6H6O]+H+;97.0643:[C6H6O+2H]+H+;103.0546:[C8H8-H]+;105.0414:[C7H7O-2H]+;105.07:[C8H8]+H+;117.0586:[C9H6+2H]+H+;117.0688:[C9H6+2H]+H+;121.0647:[C8H8O]+H+;128.062:[C6H7NO2+2H]+H+;129.0654:[C9H7N]+;141.0675:[C7H9NO2+H]+H+;152.0621:[C8H10NO2]+;153.0706:[C8H10NO2]+H+;154.0653:[C11H7N]+H+;168.0801:[C9H10O3+H]+H+;181.0835:[C9H10NO3]+H+;198.092:[C13H12NO]+;199.0935:[C13H12NO]+H+;230.1174:[C14H15NO2]+H+;231.1208:[C14H15NO2+H]+H+ UHFFFAOYSA RDSAPPHSPDYYDG 260.86094274794505 87.0439_29.3;91.0543_530.7;92.0589_68.7;95.0499_31.2;97.0643_35.6;103.0546_87.4;105.0414_32.5;105.07_118.6;117.0586_26.8;117.0688_40.6;121.0647_106.1;128.062_81.2;129.0654_28.1;141.0675_26.8;152.0621_74.9;153.0706_37.5;154.0653_36.8;168.0801_137.4;181.0835_45.6;198.092_99.9;199.0935_43.7;230.1174_106.1;231.1208_37.5 23 37 630 630_CNP0112236 0.0015923935841969902 0.7468919165311492 InChI=1S/C15H15NO3/c1-15(2)8-7-11-13(19-15)10-5-3-4-6-12(10)16(9-17)14(11)18/h3-8,17H,9H2,1-2H3 653.0;753.0;1516.0;1158.0;1144.0;1756.0;1889.0;1373.0;2284.0;1158.0;1889.0;1473.0;1813.0;653.0;958.0;1058.0 2 91.0543:[C](=[C][c][c])[C]([C])[C];92.0589:[c]1[c][c][c]c([c]1)[n];95.0499:[C]1=[C][c][c]O[C]1[C];97.0643:[c]([c])OC([C])([C])[C];105.0414:[c]([c])c([c][c][c])[c][O];121.0647:[C](=[C]c([c])c=O)[C]([C])[C];149.0968:[c][c][c][c][c]OC([C])([C])[C]=[C];152.0621:[C]1=[C]c([c]OC1([C])[C])c([n])=O;153.0706:[C](=[C][c]c(n[C][O])=O)[C]([C])[C];170.0966:[c]1[c][c]c([c][c]1)[c][c][C]=[C][C]([C])[C];171.0999:[c]([c]c(n[C][O])=O)OC([C])([C])[C];181.0835:[C]1=[C]c([c]OC1([C])[C])c(n[C][O])=O;198.092:[c]1[c][c]c(c([c]1)[n])c2[c][C]=[C]C([C])([C])O2;199.0935:[c]1[c][c]c(c([c]1)[n])c2[c][C]=[C]C([C])([C])O2;230.1174:[c]1[c][c]c(c([c]1)n[C][O])c2[c][C]=[C]C([C])([C])O2;231.1208:[c]1[c][c]c(c([c]1)n[C][O])c2[c][C]=[C]C([C])([C])O2 257.10519334 CNP0205652 C15H15NO3 91.0543:[C7H8-H]+;92.0589:[C6H3N+2H]+H+;95.0499:[C6H5O+H]+H+;97.0643:[C6H7O+H]+H+;105.0414:[C7H4O]+H+;121.0647:[C8H8O]+H+;149.0968:[C10H11O+H]+H+;152.0621:[C8H7NO2+2H]+H+;153.0706:[C8H11NO2]+;170.0966:[C13H12+H]+H+;171.0999:[C8H10NO3+2H]+H+;181.0835:[C9H11NO3]+;198.092:[C13H11NO]+H+;199.0935:[C13H11NO+H]+H+;230.1174:[C14H15NO2]+H+;231.1208:[C14H15NO2+H]+H+ UHFFFAOYSA LIFFPBRSTQSZSP 260.26698844408634 91.0543_530.7;92.0589_68.7;95.0499_31.2;97.0643_35.6;105.0414_32.5;121.0647_106.1;149.0968_26.2;152.0621_74.9;153.0706_37.5;170.0966_999.0;171.0999_149.9;181.0835_45.6;198.092_99.9;199.0935_43.7;230.1174_106.1;231.1208_37.5 16 37 630 630_CNP0205652 0.0016072838151071694 0.7300960146417194 InChI=1S/C15H15NO3/c1-8-7-16-15(14-12(8)2-3-13(14)19)9-4-10(17)6-11(18)5-9/h4-7,13,17-19H,2-3H2,1H3 1324.0;2021.0;1584.0;1144.0;1572.0;1772.0;1685.0;1685.0;1585.0;1144.0;1144.0;1044.0;1144.0;1325.0;808.0;1684.0;2650.0;1684.0;1584.0;1684.0;1784.0;1584.0;1684.0 2 80.0491:c([C])([c][n])[c][c];91.0543:[C]1[C]c([c][C])[c][C]1;92.0589:c1([C])[c]n[c][c][c]1;95.0499:[C]1[C]c([c])[c][C]1[O];97.0643:[C]1[C]c([c])[c][C]1[O];103.0546:[C]1[C]c(c([C])[c])[c][C]1;105.0414:c1([c][c][c]c([c]1)[O])-[c];105.07:[C]1[C]c(c([C])[c])[c][C]1;117.0586:[C][C]c1c([C])[c]n[c][c]1;117.0688:[C][C]c1c([C])[c]n[c][c]1;118.0649:[C][C]c1c([C])[c]n[c][c]1;120.081:[C][C]c1c([C])[c]n[c][c]1;121.0647:[C]1[C]c(c([C])[c])[c][C]1[O];129.0654:[C]1[C]c2c([C])[c]n[c]c2[C]1;141.0675:[C]1[C]c2c([C])[c]nc(-[c])c2[C]1;149.0968:[C]1[C]c(c([C])[c])c([C]1[O])[c]-[c];154.0653:[C]1[C]c2c([C])[c]nc(-[c][c])c2[C]1;168.0801:[C]1[C]c2c([C])[c]nc(-c([c])[c])c2[C]1;170.0966:[C]1[C]c2c([C])[c]nc(-c([c])[c])c2[C]1;171.0999:[C]1[C]c2c([C])[c]nc(-c([c])[c])c2[C]1;198.092:[C]1[C]c2c([C])[c]nc(-[c][c][c][c])c2[C]1[O];199.0935:[C]1[C]c2c([C])[c]nc(-[c][c][c][c])c2[C]1[O];230.1174:[C]1[C]c2c([C])[c]nc(-c([c])[c]c([c])[O])c2[C]1[O] 257.10519334 CNP0166705 C15H15NO3 80.0491:[C5H4N+H]+H+;91.0543:[C7H7]+;92.0589:[C6H4N+H]+H+;95.0499:[C6H6O]+H+;97.0643:[C6H6O+2H]+H+;103.0546:[C8H8-H]+;105.0414:[C7H3O+H]+H+;105.07:[C8H8]+H+;117.0586:[C8H8N-H]+;117.0688:[C8H8N-H]+;118.0649:[C8H8N]+;120.081:[C8H8N+H]+H+;121.0647:[C8H10O-H]+;129.0654:[C9H8N-H]+;141.0675:[C10H8N-H]+;149.0968:[C10H10O+2H]+H+;154.0653:[C11H9N-H]+;168.0801:[C12H10N]+;170.0966:[C12H10N+H]+H+;171.0999:[C12H10N+2H]+H+;198.092:[C13H11NO]+H+;199.0935:[C13H11NO+H]+H+;230.1174:[C14H14NO2+H]+H+ UHFFFAOYSA DSRKIBHIKLYUOK 254.4141753312242 80.0491_28.7;91.0543_530.7;92.0589_68.7;95.0499_31.2;97.0643_35.6;103.0546_87.4;105.0414_32.5;105.07_118.6;117.0586_26.8;117.0688_40.6;118.0649_137.4;120.081_28.1;121.0647_106.1;129.0654_28.1;141.0675_26.8;149.0968_26.2;154.0653_36.8;168.0801_137.4;170.0966_999.0;171.0999_149.9;198.092_99.9;199.0935_43.7;230.1174_106.1 23 37 630 630_CNP0166705 0.001592085816737582 0.7230989781291979 InChI=1S/C15H15NO3/c1-16-13-5-3-2-4-11(13)12-7-15-14(18-9-19-15)6-10(12)8-17/h2-7,16-17H,8-9H2,1H3 1324.0;1324.0;2044.0;2144.0;653.0;2044.0;1729.0;1068.0;1324.0;1324.0;1224.0;1324.0;2548.0;1572.0;1672.0;1772.0;1684.0;1584.0;1684.0;1068.0;1125.0;1225.0 2 44.0494:[N]([C])[c];80.0491:[c]([c])[c][c][N][C];92.0589:[c]1[c][c][c]c([c]1)[N];95.0499:[c]([c][c][c][c])[C][O];103.0546:[c]1[c][c]c(-[c][c])[c][c]1;105.0414:c1([c][c][c][c][c]1)[C][O];117.0586:[c]1[c][c]c(-[c])c([c]1)[N][C];117.0688:[c]1[c][c]c(-[c])c([c]1)[N][C];118.0649:[c]1[c][c]c(-[c])c([c]1)[N][C];120.081:[c]1[c][c]c(-[c])c([c]1)[N][C];121.0647:[c]([c])[c]-c([c])c([c])[C][O];129.0654:[c]1[c][c]c(-[c][c])c([c]1)[N][C];141.0675:[c]1[c][c]c(-c([c])[c])c([c]1)[N][C];154.0653:[c]1[c][c]c(-c([c])[c][c])c([c]1)[N][C];168.0801:[c]1[c][c]c(-c([c])c([c])[C])c([c]1)[N][C];170.0966:[c]1[c][c]c(-c([c])c([c])[C])c([c]1)[N][C];171.0999:[c]1[c][c]c(-c([c])c([c])[C])c([c]1)[N][C];181.0835:[c]1[c][c]c(-c2[c][c][c][c][c]2)c([c]1)[N][C];198.092:[c]1[c][c]c(-c2[c][c][c][c]c2[C][O])c([c]1)[N];199.0935:[c]1[c][c]c(-c2[c][c][c][c]c2[C][O])c([c]1)[N];230.1174:[c]([c])c(c([c])-c1[c]c([c][c]c1[C][O])O[C])[N][C];231.1208:[c]([c])c(c([c])-c1[c]c([c][c]c1[C][O])O[C])[N][C] 257.10519334 CNP0155730 C15H15NO3 44.0494:[C2H4N+H]+H+;80.0491:[C5H7N-H]+;92.0589:[C6H5N]+H+;95.0499:[C6H5O+H]+H+;103.0546:[C8H4+2H]+H+;105.0414:[C7H5O]+;117.0586:[C8H8N-H]+;117.0688:[C8H8N-H]+;118.0649:[C8H8N]+;120.081:[C8H8N+H]+H+;121.0647:[C8H7O+H]+H+;129.0654:[C9H7N]+;141.0675:[C10H8N-H]+;154.0653:[C11H10N-2H]+;168.0801:[C12H11N-H]+;170.0966:[C12H11N]+H+;171.0999:[C12H11N+H]+H+;181.0835:[C13H10N]+H+;198.092:[C13H10NO+H]+H+;199.0935:[C13H10NO+2H]+H+;230.1174:[C14H14NO2+H]+H+;231.1208:[C14H14NO2+2H]+H+ UHFFFAOYSA GSEKYIWUAPZIEF 251.97594085466807 44.0494_30.6;80.0491_28.7;92.0589_68.7;95.0499_31.2;103.0546_87.4;105.0414_32.5;117.0586_26.8;117.0688_40.6;118.0649_137.4;120.081_28.1;121.0647_106.1;129.0654_28.1;141.0675_26.8;154.0653_36.8;168.0801_137.4;170.0966_999.0;171.0999_149.9;181.0835_45.6;198.092_99.9;199.0935_43.7;230.1174_106.1;231.1208_37.5 22 37 630 630_CNP0155730 0.0015684740915234774 0.7202423446950685 InChI=1S/C10H15N3O5/c11-9-5(3-14)2-13(10(17)12-9)8-1-6(16)7(4-15)18-8/h2,6-8,14-16H,1,3-4H2,(H2,11,12,17) 1018.0;1731.0;653.0;1158.0;305.0;1430.0;305.0;710.0;1423.0;1521.0;1321.0;1321.0;708.0;708.0;1113.0;1268.0;708.0;808.0 2 87.0439:[C]1([C][C]O[C]1)[O];103.0546:[C]1([C][C]([n])O[C]1)[O];117.0586:[C]1([C][C]O[C]1[C][O])[O];117.0688:[C]([C][C][n])([C][C][O])[O];118.0649:[C]1([C][C]O[C]1[C][O])[O];128.062:c([c])([C][O])c(=[N])n[c][O];129.0654:c([c]n[c][O])([C][O])c=[N];141.0675:c1([c]n([C])c(n[c]1)[O])[C][O];152.0621:c1([c]n([C][C])c(n[c]1)[O])[C][O];153.0706:c1([c]n([C][C])c(n[c]1)[O])[C][O];154.0653:c1([c]n([C])c(nc1=[N])[O])[C][O];168.0801:c1([c]n([C][C])c(nc1=[N])[O])[C][O];171.0999:[c]([c]n[C]1[C][C]([C]([C][O])O1)[O])[C];181.0835:c1([c]n([C][C][C][O])c(nc1=[N])[O])[C];198.092:c1([c]n([C][C][C][O])c(nc1=[N])[O])[C][O];199.0935:c1([c]n([C][C][C][O])c(nc1=[N])[O])[C][O];230.1174:c([c]n[C]1[C][C]([C]([C][O])O1)[O])([C][O])c(=[N])[n];231.1208:c([c]n([C]1[C][C]([C]([C][O])O1)[O])[c][O])([C][O])[c] 257.10117058000003 CNP0200401 C10H15N3O5 87.0439:[C4H6O2]+H+;103.0546:[C4H6NO2+2H]+H+;117.0586:[C5H9O3]+;117.0688:[C5H9NO2+H]+H+;118.0649:[C5H9O3]+H+;128.062:[C5H6N2O2+H]+H+;129.0654:[C5H6N2O2+2H]+H+;141.0675:[C6H6N2O2+2H]+H+;152.0621:[C7H8N2O2]+;153.0706:[C7H8N2O2]+H+;154.0653:[C6H7N3O2]+H+;168.0801:[C7H9N3O2]+H+;171.0999:[C8H11NO3+H]+H+;181.0835:[C8H8N3O2+2H]+H+;198.092:[C8H11N3O3]+H+;199.0935:[C8H11N3O3+H]+H+;230.1174:[C9H14N3O4+H]+H+;231.1208:[C10H14NO5+2H]+H+ UHFFFAOYSA HMUOMFLFUUHUPE 250.98049912537135 87.0439_29.3;103.0546_87.4;117.0586_26.8;117.0688_40.6;118.0649_137.4;128.062_81.2;129.0654_28.1;141.0675_26.8;152.0621_74.9;153.0706_37.5;154.0653_36.8;168.0801_137.4;171.0999_149.9;181.0835_45.6;198.092_99.9;199.0935_43.7;230.1174_106.1;231.1208_37.5 18 37 630 630_CNP0200401 0.0015606054781299177 0.7094939210389737 InChI=1S/C15H15NO3/c1-3-4-5-6-7-11(2)8-9-12(17)14-13(18)10-16-15(14)19/h3-4,7-9,17H,10H2,1-2H3,(H,16,19) 696.0;796.0;696.0;796.0;960.0;1060.0;960.0;1244.0;348.0;696.0;696.0;1060.0;972.0;1101.0;1156.0;1773.0;1730.0;712.0;1013.0;1113.0 2 91.0543:[C](=[C])C#C[C]=[C][C];92.0589:[C](=[C])C#C[C]=[C][C];95.0499:[C](=[C]C([C])=[C])[C][O];97.0643:[C](=[C]C([C])=[C])[C][O];103.0546:[C](=[C])C#C[C]=C([C])[C];105.0414:[C](=[C]C([C])=[C])C(=[C])[O];105.07:[C]([C])=[C]C#C[C]=[C][C];117.0586:[C](=[C])C#C[C]=C([C])[C]=[C];117.0688:[C](=[C])C#C[C]=C([C])[C]=[C];121.0647:C(#[C])[C]=C([C])[C]=[C][C][O];141.0675:[C]([C])=[C]C#C[C]=C([C])[C]=[C][C];152.0621:[C](=[C]C([C])=[C])C(=[C]C(=[N])[O])[O];153.0706:[C]([C])=[C]C#C[C]=C([C])[C]=[C][C]=[C];154.0653:[C](=[C][C][C])C(=C([C]=O)[C][O])[O];168.0801:[C](=[C][C][C])C(=C(C([C])=O)[C][O])[O];181.0835:[C](=[C][C][C])C(=C1C([C]N=C1[O])=O)[O];198.092:[C]([C])=[C]C#C[C]=C([C])[C]=[C][C]=[C]C(=[N])[O];199.0935:[C]([C])=[C]C#C[C]=C([C])[C]=[C][C]=[C]C(=[N])[O];230.1174:[C]([C])=[C]C#C[C]=C([C])[C]=[C]C(=[C]C(=N[C])[O])[O];231.1208:[C]([C])=[C]C#C[C]=C([C])[C]=[C]C(=[C]C(=N[C])[O])[O] 257.10519334 CNP0353685 C15H15NO3 91.0543:[C7H6]+H+;92.0589:[C7H6+H]+H+;95.0499:[C6H7O]+;97.0643:[C6H7O+H]+H+;103.0546:[C8H7]+;105.0414:[C7H7O-2H]+;105.07:[C8H9]+;117.0586:[C9H8]+H+;117.0688:[C9H8]+H+;121.0647:[C8H7O+H]+H+;141.0675:[C11H9]+;152.0621:[C8H8NO2+H]+H+;153.0706:[C12H10-H]+;154.0653:[C8H7O3+2H]+H+;168.0801:[C9H9O3+2H]+H+;181.0835:[C9H9NO3+H]+H+;198.092:[C13H11NO]+H+;199.0935:[C13H11NO+H]+H+;230.1174:[C14H15NO2]+H+;231.1208:[C14H15NO2+H]+H+ UHFFFAOYSA MZQBXEHXRQQBQP 247.23503101469015 91.0543_530.7;92.0589_68.7;95.0499_31.2;97.0643_35.6;103.0546_87.4;105.0414_32.5;105.07_118.6;117.0586_26.8;117.0688_40.6;121.0647_106.1;141.0675_26.8;152.0621_74.9;153.0706_37.5;154.0653_36.8;168.0801_137.4;181.0835_45.6;198.092_99.9;199.0935_43.7;230.1174_106.1;231.1208_37.5 20 37 630 630_CNP0353685 0.0015389314492711274 0.69926679818071 InChI=1S/C15H15NO3/c1-2-10-7-12(15(19)9-13(10)17)14(18)8-11-5-3-4-6-16-11/h3-7,9,17,19H,2,8H2,1H3 448.0;1324.0;2167.0;348.0;1324.0;1224.0;1674.0;1967.0;1967.0;2067.0;808.0;1967.0;1672.0;1672.0;1967.0;1967.0;448.0;1584.0;1684.0 2 80.0491:[c]1[c][c][c]n[c]1;92.0589:[c]1[c][c]c([C])n[c]1;95.0499:[C]([C])c([c])c([c])[O];97.0643:[C]([C])c([c])c([c])[O];105.0414:[c]([c][c][c][C][C]=O)[c];117.0586:[c]1[c][c]c([C][C][c])n[c]1;117.0688:[c]1[c][c]c([C][C][c])n[c]1;118.0649:[c]1[c][c]c([C][C][c])n[c]1;121.0647:[C]([C])c1[c][c]c([c][c]1)[O];129.0654:[c]1[c][c]c([C][C][c][c])n[c]1;154.0653:[C]([C])[c]c([c]c([c][C]=O)[O])[O];168.0801:[C]([C])c([c]c(C([C])=O)[c][O])[c][O];170.0966:[C]([C])[c][c][c][C][C]c1[c][c][c][c]n1;171.0999:[C]([C])[c][c][c][C][C]c1[c][c][c][c]n1;181.0835:[C]([C])c1[c]c(C([C])=O)c([c]c1[O])[O];198.092:[C]([C])c([c][c]C([C]c1[c][c][c][c]n1)=O)[c];199.0935:[C]([C])c([c][c]C([C]c1[c][c][c][c]n1)=O)[c];230.1174:[C]([C])[c][c]c(C([C]c1[c][c][c][c]n1)=O)c([c])[O];231.1208:[C]([C])c1[c]c([C][C]c([c])n[c][c])c([c]c1[O])[O] 257.10519334 CNP0143873 C15H15NO3 80.0491:[C5H4N+H]+H+;92.0589:[C6H6N]+;95.0499:[C6H8O-H]+;97.0643:[C6H8O]+H+;105.0414:[C7H6O-H]+;117.0586:[C8H6N]+H+;117.0688:[C8H6N]+H+;118.0649:[C8H6N+H]+H+;121.0647:[C8H7O+H]+H+;129.0654:[C9H7N]+;154.0653:[C8H8O3+H]+H+;168.0801:[C9H10O3+H]+H+;170.0966:[C12H12N]+;171.0999:[C12H12N]+H+;181.0835:[C10H11O3+H]+H+;198.092:[C13H11NO]+H+;199.0935:[C13H11NO+H]+H+;230.1174:[C14H14NO2+H]+H+;231.1208:[C14H14NO2+2H]+H+ UHFFFAOYSA RIKQWTFUEZOMFA 243.67121889160512 80.0491_28.7;92.0589_68.7;95.0499_31.2;97.0643_35.6;105.0414_32.5;117.0586_26.8;117.0688_40.6;118.0649_137.4;121.0647_106.1;129.0654_28.1;154.0653_36.8;168.0801_137.4;170.0966_999.0;171.0999_149.9;181.0835_45.6;198.092_99.9;199.0935_43.7;230.1174_106.1;231.1208_37.5 19 37 630 630_CNP0143873 0.0015663495578538216 0.6848325408759347 InChI=1S/C15H15NO3/c17-15(13-6-3-8-18-13)16-10-14-12-5-2-1-4-11(12)7-9-19-14/h1-6,8,14H,7,9-10H2,(H,16,17) 1113.0;1455.0;2144.0;696.0;796.0;1529.0;1629.0;808.0;1056.0;708.0;1013.0;1013.0;1013.0;1113.0;708.0;1225.0;1772.0;405.0;1439.0;1539.0;2120.0;696.0;1451.0;1551.0 2 44.0494:[C][C][N];91.0543:[c]1[c][c]c([C])[c][c]1;92.0589:[c]1[c][c]c([C])[c][c]1;95.0499:[C]1[C][c][c][C]([C])O1;97.0643:[C]1[C][c][c][C]([C])O1;103.0546:[c]1[c][c]c([C][C])[c][c]1;105.0414:[c]1[c][c][c]c([c]1)[C][O];105.07:[c]1[c][c]c([C][C])[c][c]1;117.0586:[c]1[c][c]c([C])c([c]1)[C][C];117.0688:[c]1[c][c]c([C])c([c]1)[C][C];118.0649:[c]1[c][c][c]c([c]1)[C][C][N];120.081:[c]1[c][c][c]c([c]1)[C][C][N];121.0647:[c]1[c][c]c([C][C][O])[c][c]1;129.0654:[c]1[c][c]c([C][C])c([c]1)[C][C];141.0675:[C]1[C][c][c][C]([C][N][C]=O)O1;149.0968:[c]1[c][c]c2[C][C]O[C]([C])c2[c]1;152.0621:[c]1[c][c]oc1[C][N][C][C]O[C];153.0706:[c]1[c][c]oc1[C][N][C][C]O[C];171.0999:[C]([C])O[C][C][N]C(c([c])o[c])=O;181.0835:[c]1[c][c]oc1C([N][C][C]O[C][C])=O;198.092:[c]1[c][c][c]c([c]1)[C][C][N][C]c2[c][c][c]o2;199.0935:[c]1[c][c][c]c([c]1)[C][C][N][C]c2[c][c][c]o2;230.1174:[c]1[c][c]c2[C][C]O[C]([C][N]C([c][c][c])=O)c2[c]1;231.1208:[c]([c])c(c([c])[C][C])[C][C][N]C(c1[c][c][c]o1)=O 257.10519334 CNP0363235 C15H15NO3 44.0494:[C2H4N+H]+H+;91.0543:[C7H6]+H+;92.0589:[C7H6+H]+H+;95.0499:[C6H7O]+;97.0643:[C6H7O+H]+H+;103.0546:[C8H8-H]+;105.0414:[C7H5O]+;105.07:[C8H8]+H+;117.0586:[C9H9]+;117.0688:[C9H9]+;118.0649:[C8H8N]+;120.081:[C8H8N+H]+H+;121.0647:[C8H8O]+H+;129.0654:[C10H11-2H]+;141.0675:[C7H8NO2+2H]+H+;149.0968:[C10H11O+H]+H+;152.0621:[C8H9NO2]+H+;153.0706:[C8H9NO2+H]+H+;171.0999:[C8H10NO3+2H]+H+;181.0835:[C9H11NO3]+;198.092:[C13H11NO]+H+;199.0935:[C13H11NO+H]+H+;230.1174:[C14H14NO2+H]+H+;231.1208:[C14H14NO2+2H]+H+ UHFFFAOYSA NWZMQXVXEVYQFP 238.6413603592103 44.0494_30.6;91.0543_530.7;92.0589_68.7;95.0499_31.2;97.0643_35.6;103.0546_87.4;105.0414_32.5;105.07_118.6;117.0586_26.8;117.0688_40.6;118.0649_137.4;120.081_28.1;121.0647_106.1;129.0654_28.1;141.0675_26.8;149.0968_26.2;152.0621_74.9;153.0706_37.5;171.0999_149.9;181.0835_45.6;198.092_99.9;199.0935_43.7;230.1174_106.1;231.1208_37.5 24 37 630 630_CNP0363235 0.0015321210741572457 0.6650301033949085 InChI=1S/C10H15N3O5/c1-17-8-7(15)5(4-14)18-9(8)13-3-2-6(11)12-10(13)16/h2-3,5,7-9,14-15H,4H2,1H3,(H2,11,12,16) 1018.0;1731.0;1013.0;865.0;1068.0;653.0;708.0;808.0;665.0;1306.0;1321.0;1321.0;1144.0;708.0;1113.0;1168.0;708.0;808.0 2 87.0439:[C]([C][O])([C])O[C];95.0499:[c]1[c]c(=[N])n[c]n1;105.0414:[c]1[c]c(=[N])n[c]n1[C];117.0586:[C]1([C]O[C][C]1O[C])[O];118.0649:[C]([C][O])[C]([C]O[C])[O];120.081:[C]([C][O])[C]([C]O[C])[O];129.0654:[C]1([C])[C]([C]([C]O1)O[C])[O];141.0675:[c]([c]c=[N])n[C]O[C][C][O];152.0621:[c]1[c][c]nc(n1[C][C]O[C])[O];153.0706:[c]1[c][c]nc(n1[C][C]O[C])[O];154.0653:[c]1[c]c(=[N])nc(n1[C]O[C])[O];168.0801:[c]1[c]c(=[N])nc(n1[C][C]O[C])[O];171.0999:[c]([c])n[C]1[C]([C]([C]([C])O1)[O])O[C];181.0835:[c]1[c]c(=[N])nc(n1[C][C]([C])O[C])[O];198.092:[c]1[c]c(=[N])nc(n1[C][C]([C][O])O[C])[O];199.0935:[c]1[c]c(=[N])nc(n1[C][C]([C][O])O[C])[O];230.1174:[c]([c]c(=[N])[n])n[C]1[C]([C]([C]([C][O])O1)[O])O[C];231.1208:[c]([c][c])n([C]1[C]([C]([C]([C][O])O1)[O])O[C])[c][O] 257.10117058000003 CNP0315498 C10H15N3O5 87.0439:[C4H7O2]+;95.0499:[C4H2N3+2H]+H+;105.0414:[C5H3N3]+;117.0586:[C5H8O3]+H+;118.0649:[C5H10O3]+;120.081:[C5H10O3+H]+H+;129.0654:[C6H9O3]+;141.0675:[C6H8N2O2]+H+;152.0621:[C7H8N2O2]+;153.0706:[C7H8N2O2]+H+;154.0653:[C6H6N3O2+H]+H+;168.0801:[C7H9N3O2]+H+;171.0999:[C8H11NO3+H]+H+;181.0835:[C8H9N3O2+H]+H+;198.092:[C8H11N3O3]+H+;199.0935:[C8H11N3O3+H]+H+;230.1174:[C9H14N3O4+H]+H+;231.1208:[C10H14NO5+2H]+H+ UHFFFAOYSA RFCQJGFZUQFYRF 231.74086960149023 87.0439_29.3;95.0499_31.2;105.0414_32.5;117.0586_26.8;118.0649_137.4;120.081_28.1;129.0654_28.1;141.0675_26.8;152.0621_74.9;153.0706_37.5;154.0653_36.8;168.0801_137.4;171.0999_149.9;181.0835_45.6;198.092_99.9;199.0935_43.7;230.1174_106.1;231.1208_37.5 18 37 630 630_CNP0315498 0.0015061263713926436 0.6543353284436684 InChI=1S/C15H15NO3/c1-8(9-5-3-2-4-6-9)15(17)18-11-7-10-13-14(19-13)12(11)16-10/h2-6,10-14,16H,1,7H2 1592.0;1532.0;1516.0;2144.0;1060.0;1160.0;970.0;1070.0;348.0;1584.0;448.0;1203.0;1203.0;1784.0;460.0;1244.0;2020.0;2120.0;1158.0;348.0;1539.0;1439.0 2 44.0494:[N]([C])[C];80.0491:[C]1([C])[C][C][C][N]1;91.0543:[c]1[c][c][c]c([c]1)[C];92.0589:[c]1[c][c][c]c([c]1)[C];95.0499:[C]1[C][C][C][C]2[C]1O2;97.0643:[C]1[C][C][C][C]2[C]1O2;103.0546:[c]1[c][c][c]c([c]1)[C]=[C];105.0414:[c]([c])c([c])C(=[C])[C]=O;105.07:[c]1[c][c][c]c([c]1)[C]=[C];117.0586:[c]1[c][c][c]c([c]1)C(=[C])[C];117.0688:[c]1[c][c][c]c([c]1)C(=[C])[C];121.0647:[c]([c])c([c][c])C(=[C])[C]=O;128.062:[C]12[C][C]([C]([C]3[C]1O3)[N]2)[O];141.0675:[C](=[C])C(=O)O[C]1[C][C][N][C]1;152.0621:C(=[C])([c])C(=O)O[C]1[C][C][N][C]1;153.0706:C(=[C])([c])C(=O)O[C]1[C][C][N][C]1;168.0801:[C](=[C])C(=O)O[C]1[C][C][C]2[C]([C]1)O2;181.0835:[C](=[C])C(=O)O[C]1[C][C]2[C]3[C]([C]1[N]2)O3;198.092:[c]1[c][c][c]c([c]1)C(=[C])[C]O[C]2[C][C][N][C]2;199.0935:[c]1[c][c][c]c([c]1)C(=[C])[C]O[C]2[C][C][N][C]2;230.1174:[c]1[c][c][c]c([c]1)[C]C(=O)O[C]2[C][C]3[C][C][C]2[N]3;231.1208:[c]([c])c([c][c])C(=[C])C(=O)O[C]1[C][C]2[C][C][C]1[N]2 257.10519334 CNP0344631 C15H15NO3 44.0494:[C2H3N+2H]+H+;80.0491:[C5H7N-H]+;91.0543:[C7H5+H]+H+;92.0589:[C7H5+2H]+H+;95.0499:[C6H7O]+;97.0643:[C6H7O+H]+H+;103.0546:[C8H7]+;105.0414:[C7H5O]+;105.07:[C8H7+H]+H+;117.0586:[C9H7+H]+H+;117.0688:[C9H7+H]+H+;121.0647:[C8H6O+2H]+H+;128.062:[C6H8NO2+H]+H+;141.0675:[C7H8NO2+2H]+H+;152.0621:[C8H8NO2+H]+H+;153.0706:[C8H8NO2+2H]+H+;168.0801:[C9H9O3+2H]+H+;181.0835:[C9H10NO3]+H+;198.092:[C13H13NO-H]+;199.0935:[C13H13NO]+;230.1174:[C14H13NO2+2H]+H+;231.1208:[C14H14NO2+2H]+H+ UHFFFAOYSA CSOVVIZBUODROO 228.01409627989088 44.0494_30.6;80.0491_28.7;91.0543_530.7;92.0589_68.7;95.0499_31.2;97.0643_35.6;103.0546_87.4;105.0414_32.5;105.07_118.6;117.0586_26.8;117.0688_40.6;121.0647_106.1;128.062_81.2;141.0675_26.8;152.0621_74.9;153.0706_37.5;168.0801_137.4;181.0835_45.6;198.092_99.9;199.0935_43.7;230.1174_106.1;231.1208_37.5 22 37 630 630_CNP0344631 0.001502638397948366 0.6488602903672099 InChI=1S/C15H15NO3/c1-7-10-6-15(3)8(2)13(18)12(17)5-9(15)4-11(10)16-14(7)19/h4-5,18H,6H2,1-3H3,(H,16,19) 653.0;1349.0;753.0;1856.0;1439.0;1392.0;1392.0;1406.0;2020.0;1256.0;1803.0;1813.0;1713.0;1113.0;1060.0 2 80.0491:[C]([C])=[C]C(=[C])[N];91.0543:[C]([C])C([C])([C])[C]=[C];92.0589:C1([C])=[C]C(=[C])[N][C]1;95.0499:[C](=[C][C]=O)[C]([C])[C];97.0643:C([C])(=[C][O])[C]([C])[C];105.0414:C([C])(=C([C])[C]=[C])[C]=O;105.07:[C]([C])C([C])([C])C([C])=[C];121.0647:C1([C])=[C]C([C]=[C][C]1[C])=O;149.0968:C1([C])=C([C][C]=C([C])C1([C])[C])[O];170.0966:[C]([C])=C1[C]C([C])([C][C])C([C]=C1[N])=[C];171.0999:[C]([C])=C1[C]C([C])([C][C])C([C]=C1[N])=[C];198.092:[C]([C])=C1[C]C2([C])C([C])=[C]C([C]=C2[C]=[C]1)=O;199.0935:C1([C])=C2[C]C([C])([C][C])C([C]=C2[N]C1=O)=[C];230.1174:[C]([C])=C1[C]C2([C])C([C])=C(C([C]=C2[C]=C1[N])=O)[O];231.1208:[C]([C])=C1[C]C2([C])C([C])=C(C([C]=C2[C]=C1[N])=O)[O] 257.10519334 CNP0354094 C15H15NO3 80.0491:[C5H5N]+H+;91.0543:[C7H9-2H]+;92.0589:[C6H5N]+H+;95.0499:[C6H6O]+H+;97.0643:[C6H9O]+;105.0414:[C7H6O-H]+;105.07:[C8H10-H]+;121.0647:[C8H6O+2H]+H+;149.0968:[C10H11O+H]+H+;170.0966:[C12H14N-2H]+;171.0999:[C12H14N-H]+;198.092:[C14H12O+H]+H+;199.0935:[C13H14NO-H]+;230.1174:[C14H15NO2]+H+;231.1208:[C14H15NO2+H]+H+ UHFFFAOYSA APLMCDIFIAKMLY 226.1062276308437 80.0491_28.7;91.0543_530.7;92.0589_68.7;95.0499_31.2;97.0643_35.6;105.0414_32.5;105.07_118.6;121.0647_106.1;149.0968_26.2;170.0966_999.0;171.0999_149.9;198.092_99.9;199.0935_43.7;230.1174_106.1;231.1208_37.5 15 37 630 630_CNP0354094 0.0014855072610817247 0.6056214943905877 InChI=1S/C15H15NO3/c16-14(10-15(17)18)11-5-4-8-13(9-11)19-12-6-2-1-3-7-12/h1-9,14H,10,16H2,(H,17,18) 896.0;2067.0;1572.0;2167.0;1672.0;460.0;1224.0;908.0;908.0;808.0;708.0;2648.0;1324.0;1324.0;1224.0;1224.0;360.0;348.0;348.0 2 44.0494:[C]([C])[N];80.0491:c([c])([c])[C]([C])[N];92.0589:[c]([c])c([c])[C]([C])[N];95.0499:[c]1[c][c][c]c([c]1)[O];105.0414:[c]1[c][c][c]c([c]1)O[c];117.0586:[c]1[c][c][c][c]c1[C]([C])[N];117.0688:[c]1[c][c][c][c]c1[C]([C])[N];118.0649:[c]1[c][c][c][c]c1[C]([C])[N];120.081:[c]1[c][c][c][c]c1[C]([C])[N];121.0647:[c]([c])c([c][c])O[c][c][c];128.062:c([c])([c])[C]([C]C(=O)[O])[N];141.0675:[c]([c])c([c])[C]([C]C(=O)[O])[N];152.0621:[c]([c][c])c([c])[C]([C]C(=O)[O])[N];153.0706:[c]([c][c])c([c])[C]([C]C(=O)[O])[N];181.0835:[c]1[c][c]c([c]c1[C]([C]C(=O)[O])[N])[O];198.092:[c]1[c][c][c]c([c]1)Oc2[c][c][c]c([c]2)[C][N];199.0935:[c]1[c][c][c]c([c]1)Oc2[c][c][c]c([c]2)[C][N];230.1174:[c]1[c][c]c([c]c1[C]([C][C][O])[N])Oc([c][c])[c][c];231.1208:[c]1[c][c]c([c]c1[C]([C][C][O])[N])Oc([c][c])[c][c] 257.10519334 CNP0396879 C15H15NO3 44.0494:[C2H3N+2H]+H+;80.0491:[C5H6N]+;92.0589:[C6H7N-H]+;95.0499:[C6H5O+H]+H+;105.0414:[C7H5O]+;117.0586:[C8H9N-2H]+;117.0688:[C8H9N-2H]+;118.0649:[C8H9N-H]+;120.081:[C8H9N]+H+;121.0647:[C8H6O+2H]+H+;128.062:[C6H8NO2+H]+H+;141.0675:[C7H9NO2+H]+H+;152.0621:[C8H10NO2]+;153.0706:[C8H10NO2]+H+;181.0835:[C9H10NO3]+H+;198.092:[C13H12NO]+;199.0935:[C13H12NO]+H+;230.1174:[C14H14NO2+H]+H+;231.1208:[C14H14NO2+2H]+H+ UHFFFAOYSA DOHHGYXZPWMNKT 211.03894551986585 44.0494_30.6;80.0491_28.7;92.0589_68.7;95.0499_31.2;105.0414_32.5;117.0586_26.8;117.0688_40.6;118.0649_137.4;120.081_28.1;121.0647_106.1;128.062_81.2;141.0675_26.8;152.0621_74.9;153.0706_37.5;181.0835_45.6;198.092_99.9;199.0935_43.7;230.1174_106.1;231.1208_37.5 19 37 630 630_CNP0396879 0.0014702671184408532 0.5885493170381101 InChI=1S/C15H15NO3/c17-12-7-5-11(6-8-12)9-10-16-15(19)13-3-1-2-4-14(13)18/h1-8,17-18H,9-10H2,(H,16,19) 1061.0;1324.0;1837.0;808.0;908.0;448.0;1629.0;665.0;1073.0;765.0;973.0;973.0;1073.0;305.0;1772.0;1772.0;448.0;1672.0;2548.0;1584.0;1684.0 2 44.0494:[C]([C])[N];80.0491:[C]([C]c([c])[c])[N];91.0543:[c]1[c]c([c][c][c]1)[C];92.0589:[c]1[c]c([c][c][c]1)[C];95.0499:[c]1[c][c][c][c]c1[O];97.0643:[c]([c][c][C][C])[c][O];103.0546:[c]1[c]c([c][c][c]1)[C][C];105.0414:[c]1[c][c]c([c][c]1)[C][O];105.07:[c]1[c]c([c][c][c]1)[C][C];117.0586:[c]1[c]c([c][c][c]1)[C][C][N];117.0688:[c]1[c]c([c][c][c]1)[C][C][N];118.0649:[c]1[c]c([c][c][c]1)[C][C][N];121.0647:[c]1[c]c([c][c]c1[O])[C][C];128.062:[C]([C])N=C(c([c])[c][O])[O];141.0675:[c]([c])c([c]C(=N[C][C])[O])[O];152.0621:[c]1[c][c]c(c([c]1)[O])C(=N[C])[O];153.0706:[c]([c])c(c([c])C(=N[C][C])[O])[O];181.0835:[c]([c][c][C][C]N=C([c][c][O])[O])[c][O];198.092:[c][c][c][c]C(=N[C][C]c1[c][c][c][c][c]1)[O];199.0935:[c][c][c][c]C(=N[C][C]c1[c][c][c][c][c]1)[O];230.1174:[c]1[c][c]c(c([c]1)[O])C(=N[C][C]c([c][c])[c][c])[O] 257.10519334 CNP0125065 C15H15NO3 44.0494:[C2H4N+H]+H+;80.0491:[C5H6N]+;91.0543:[C7H5+H]+H+;92.0589:[C7H5+2H]+H+;95.0499:[C6H5O+H]+H+;97.0643:[C6H7O+H]+H+;103.0546:[C8H7]+;105.0414:[C7H3O+H]+H+;105.07:[C8H7+H]+H+;117.0586:[C8H6N]+H+;117.0688:[C8H6N]+H+;118.0649:[C8H6N+H]+H+;121.0647:[C8H9O]+;128.062:[C6H7NO2+2H]+H+;141.0675:[C7H8NO2+2H]+H+;152.0621:[C8H8NO2+H]+H+;153.0706:[C8H9NO2+H]+H+;181.0835:[C9H9NO3+H]+H+;198.092:[C13H11NO]+H+;199.0935:[C13H11NO+H]+H+;230.1174:[C14H14NO2+H]+H+ UHFFFAOYSA VTLOQFRBRRZEIC 205.08985959810468 44.0494_30.6;80.0491_28.7;91.0543_530.7;92.0589_68.7;95.0499_31.2;97.0643_35.6;103.0546_87.4;105.0414_32.5;105.07_118.6;117.0586_26.8;117.0688_40.6;118.0649_137.4;121.0647_106.1;128.062_81.2;141.0675_26.8;152.0621_74.9;153.0706_37.5;181.0835_45.6;198.092_99.9;199.0935_43.7;230.1174_106.1 21 37 630 630_CNP0125065 0.0014503713885014604 0.5796827917061106 InChI=1S/C15H15NO3/c17-15(16-8-2-1-3-9-16)7-5-12-4-6-13-14(10-12)19-11-18-13/h2,4-8,10H,1,3,9,11H2 1058.0;1573.0;1837.0;1532.0;1291.0;1729.0;1168.0;1068.0;1291.0;1091.0;1532.0;2067.0;1967.0;1373.0;1473.0 2 44.0494:[C]([C])[N];91.0543:[c]1[c]c([C])[c][c][c]1;92.0589:[C]=1[C][C][C]N([C]1)[C];95.0499:[C](=[C]c([c])[c])[C]=O;103.0546:[c]1[c]c([C]=[C])[c][c][c]1;105.0414:[c]1[c][c][c]c([c]1)O[C];118.0649:[C]=1[C][C][C]N([C]1)[C][C]=[C];120.081:[C]=1[C][C][C]N([C]1)[C][C]=[C];121.0647:[c]1[c]c([C])[c]c([c]1)O[C];170.0966:[C]=1[C][C][C]N([C]1)[C][C]=[C]c([c][c])[c];171.0999:[C]=1[C][C][C]N([C]1)[C][C]=[C]c([c][c])[c];198.092:[C]([C][C])=[C][N]C([C]=[C]c1[c][c][c][c][c]1)=O;199.0935:[C]([C][C])=[C][N]C([C]=[C]c1[c][c][c][c][c]1)=O;230.1174:[C]([C][C])=[C][N]C([C]=[C]c1[c][c][c]c([c]1)O[C])=O;231.1208:[C][C][C][C][N]C([C]=[C]c1[c][c][c]c([c]1)O[C])=O 257.10519334 CNP0310097 C15H15NO3 44.0494:[C2H4N+H]+H+;91.0543:[C7H4+2H]+H+;92.0589:[C6H8N-2H]+;95.0499:[C6H4O+2H]+H+;103.0546:[C8H5+H]+H+;105.0414:[C7H5O]+;118.0649:[C8H10N-2H]+;120.081:[C8H10N]+;121.0647:[C8H6O+2H]+H+;170.0966:[C12H13N-H]+;171.0999:[C12H13N]+;198.092:[C13H11NO]+H+;199.0935:[C13H11NO+H]+H+;230.1174:[C14H13NO2+2H]+H+;231.1208:[C14H14NO2+2H]+H+ UHFFFAOYSA IKQQXQLLOSZQOS 202.00017045427197 44.0494_30.6;91.0543_530.7;92.0589_68.7;95.0499_31.2;103.0546_87.4;105.0414_32.5;118.0649_137.4;120.081_28.1;121.0647_106.1;170.0966_999.0;171.0999_149.9;198.092_99.9;199.0935_43.7;230.1174_106.1;231.1208_37.5 15 37 630 630_CNP0310097 0.0014380219343007178 0.4943926595458563 InChI=1S/C15H15NO3/c1-15(2,17)12-8-10-13(18-3)9-6-4-5-7-11(9)16-14(10)19-12/h4-8,17H,1-3H3 2549.0;2580.0;2680.0;1355.0;1325.0;2448.0;2579.0;1585.0;1325.0;2549.0;1915.0;1785.0;2548.0;1673.0;1225.0;2649.0;1225.0;1684.0;1784.0 2 80.0491:[c]([c][c])[c][c][n];87.0439:C([C])([C])([c]o)[O];92.0589:[c]1[c][c][c]c([c]1)[n];95.0499:[c][c][c][c][c]O[C];97.0643:[c][c][c]C([C])([C])[O];105.0414:[c]1[c][c]c([c][c]1)[c][O];121.0647:[c]1[c][c]c([c][c]1)[c]O[C];128.062:c([c])(C([C])([C])[O])o[c][n];141.0675:[c]1[c][c]c2c([c]1)n[c]c([c])[c]2;152.0621:c1([c]c(C([C])([C])[O])oc1[n])[c];153.0706:[c]([c])[c]n[c]o[c]C([C])([C])[O];154.0653:c1([c]c([C]([C])[O])o[c]1)[c]O[C];168.0801:c1([c]c(C([C])([C])[O])o[c]1)[c]O[C];171.0999:[c]([c]c([n])o[c]C([C])([C])[O])O[C];181.0835:c1([c]c(C([C])([C])[O])oc1[n])[c]O[C];198.092:[c]1[c][c][c]c([c]1)nc2[c][c]c([C]([C])[C])o2;199.0935:[c]1[c][c][c]c([c]1)nc2[c][c]c([C]([C])[C])o2;230.1174:[c]([c])c(c([c][c])[n])c([c][c][c]C([C])([C])[O])O[C];231.1208:[c]([c])c(c([c][c])[n])c([c][c][c]C([C])([C])[O])O[C] 257.10519334 CNP0373892 C15H15NO3 80.0491:[C5H4N+H]+H+;87.0439:[C4H7O2]+;92.0589:[C6H4N+H]+H+;95.0499:[C6H6O]+H+;97.0643:[C6H8O]+H+;105.0414:[C7H4O]+H+;121.0647:[C8H7O+H]+H+;128.062:[C6H8NO2+H]+H+;141.0675:[C10H4N+2H]+H+;152.0621:[C8H7NO2+2H]+H+;153.0706:[C8H9NO2+H]+H+;154.0653:[C8H8O3+H]+H+;168.0801:[C9H11O3]+H+;171.0999:[C8H10NO3+2H]+H+;181.0835:[C9H11NO3]+;198.092:[C13H10NO+H]+H+;199.0935:[C13H10NO+2H]+H+;230.1174:[C14H15NO2]+H+;231.1208:[C14H15NO2+H]+H+ UHFFFAOYSA KPQVKOCVRRAGSW 172.27939647074243 80.0491_28.7;87.0439_29.3;92.0589_68.7;95.0499_31.2;97.0643_35.6;105.0414_32.5;121.0647_106.1;128.062_81.2;141.0675_26.8;152.0621_74.9;153.0706_37.5;154.0653_36.8;168.0801_137.4;171.0999_149.9;181.0835_45.6;198.092_99.9;199.0935_43.7;230.1174_106.1;231.1208_37.5 19 37 630 630_CNP0373892 0.0013632466194298386 0.4820368283548734 InChI=1S/C15H15NO3/c1-8-7-16-15(10-3-5-13(19)14(8)10)11-6-9(17)2-4-12(11)18/h2,4,6-7,13,17-19H,3,5H2,1H3 1324.0;2021.0;1584.0;1144.0;1572.0;1772.0;1685.0;1685.0;1585.0;1144.0;1144.0;1044.0;1144.0;1325.0;808.0;1684.0;2650.0;2648.0;1684.0;1584.0;1684.0 2 80.0491:c([C])([c][n])[c][c];91.0543:[C]1[C][c]c([c][C])[C]1;92.0589:c1([C])[c]n[c][c][c]1;95.0499:[C]1[C][c]c([c])[C]1[O];97.0643:[C]1[C][c]c([c])[C]1[O];103.0546:[C]1[C][c]c(c([C])[c])[C]1;105.0414:[c]1[c][c][c]c(c1[O])-[c];105.07:[C]1[C][c]c(c([C])[c])[C]1;117.0586:[C][C]c1[c]c([C])[c]n[c]1;117.0688:[C][C]c1[c]c([C])[c]n[c]1;118.0649:[C][C]c1[c]c([C])[c]n[c]1;120.081:[C][C]c1[c]c([C])[c]n[c]1;121.0647:[C]1[C][c]c(c([C])[c])[C]1[O];129.0654:[C]1[C]c2c(c([C])[c]n[c]2)[C]1;141.0675:[C]1[C]c2c(c([C])[c]nc2-[c])[C]1;149.0968:[C]1[C]c(c(c([C])[c])[C]1[O])[c]-[c];152.0621:[c]([C])[c]n[c]-c([c][c][O])[c][O];154.0653:[C]1[C]c2c(c([C])[c]nc2-[c][c])[C]1;198.092:[C]1[C]c2c(c([C])[c]nc2-c([c])[c][c])[C]1[O];199.0935:[C]1[C]c2c(c([C])[c]nc2-c([c])[c][c])[C]1[O];230.1174:[c]([c])c(c([c])-c1c2[C][C][C](c2c([C])[c]n1)[O])[O] 257.10519334 CNP0355525 C15H15NO3 80.0491:[C5H4N+H]+H+;91.0543:[C7H7]+;92.0589:[C6H4N+H]+H+;95.0499:[C6H6O]+H+;97.0643:[C6H6O+2H]+H+;103.0546:[C8H8-H]+;105.0414:[C7H3O+H]+H+;105.07:[C8H8]+H+;117.0586:[C8H8N-H]+;117.0688:[C8H8N-H]+;118.0649:[C8H8N]+;120.081:[C8H8N+H]+H+;121.0647:[C8H10O-H]+;129.0654:[C9H8N-H]+;141.0675:[C10H8N-H]+;149.0968:[C10H10O+2H]+H+;152.0621:[C8H7NO2+2H]+H+;154.0653:[C11H9N-H]+;198.092:[C13H11NO]+H+;199.0935:[C13H11NO+H]+H+;230.1174:[C14H14NO2+H]+H+ UHFFFAOYSA YQOMGYYSWFJSPK 167.9738003026434 80.0491_28.7;91.0543_530.7;92.0589_68.7;95.0499_31.2;97.0643_35.6;103.0546_87.4;105.0414_32.5;105.07_118.6;117.0586_26.8;117.0688_40.6;118.0649_137.4;120.081_28.1;121.0647_106.1;129.0654_28.1;141.0675_26.8;149.0968_26.2;152.0621_74.9;154.0653_36.8;198.092_99.9;199.0935_43.7;230.1174_106.1 21 37 630 630_CNP0355525 0.0013569741154403944 0.4803120510612731 InChI=1S/C15H15NO3/c1-8(2)15(18)14(17)11-5-4-10-6-9(3)16-7-12(10)13(11)19-15/h4-8,18H,1-3H3 696.0;1836.0;796.0;808.0;2185.0;1224.0;2450.0;2032.0;2550.0;708.0;1224.0;808.0;1256.0;708.0;1224.0;1324.0;2296.0 2 80.0491:c([C])([c])n[c][c];87.0439:[C]([C])([C])[C]([O])[O];91.0543:[c]([c][c][c][c][C])[c];92.0589:c1([C])[c][c][c][c]n1;103.0546:[c][c]c([c][c][C])[c][c];105.0414:[c]1[c]c([c])[c]c([c]1)[O];105.07:[c][c]c([c][c][C])[c][c];117.0586:[C]([C])([C])C([C]=O)([O])[O];117.0688:[c][c]c1[c]c([C])n[c][c]1;118.0649:[C]([C])([C])C([C]=O)([O])[O];129.0654:[c]1[c]c2[c][c]n[c]c2[c][c]1;141.0675:[c]1[c]c2[c]c([C])n[c]c2[c][c]1;154.0653:[C]([C])([C])C1(C(c([c])[c]O1)=O)[O];168.0801:[c]([c])c1[c]OC([C]([C])[C])(C1=O)[O];181.0835:[c]([c][c][c])[c]C(C([C]([C])[C])([O])[O])=O;230.1174:[c]1[c]c2[c]c([C])n[c]c2c([c]1)O[C]([C]([C])[C])[O];231.1208:[c]1[c]c2[c]c([C])n[c]c2c([c]1)O[C]([C]([C])[C])[O] 257.10519334 CNP0285810 C15H15NO3 80.0491:[C5H5N]+H+;87.0439:[C4H8O2-H]+;91.0543:[C7H6]+H+;92.0589:[C6H5N]+H+;103.0546:[C8H7]+;105.0414:[C7H3O+H]+H+;105.07:[C8H7+H]+H+;117.0586:[C5H8O3]+H+;117.0688:[C8H7N]+;118.0649:[C5H8O3+H]+H+;129.0654:[C9H4N+2H]+H+;141.0675:[C10H7N]+;154.0653:[C8H9O3]+H+;168.0801:[C9H10O3+H]+H+;181.0835:[C10H11O3+H]+H+;230.1174:[C14H15NO2]+H+;231.1208:[C14H15NO2+H]+H+ UHFFFAOYSA CYCJFMKXQPLWCL 167.37277278847918 80.0491_28.7;87.0439_29.3;91.0543_530.7;92.0589_68.7;103.0546_87.4;105.0414_32.5;105.07_118.6;117.0586_26.8;117.0688_40.6;118.0649_137.4;129.0654_28.1;141.0675_26.8;154.0653_36.8;168.0801_137.4;181.0835_45.6;230.1174_106.1;231.1208_37.5 17 37 630 630_CNP0285810 0.0013629100278380682 0.4800497906915733 InChI=1S/C15H15NO3/c1-15-11-8-7-10(19-11)12(15)13(17)16(14(15)18)9-5-3-2-4-6-9/h2-6,10-12H,7-8H2,1H3 1473.0;653.0;1934.0;753.0;958.0;610.0;958.0;1158.0;1044.0;710.0;1144.0;305.0 2 80.0491:[c]([c])c([c][c])[N];92.0589:[c]1[c][c][c]c([c]1)[N];95.0499:[C]1[C][C]2[C][C][C]1O2;97.0643:[C]1[C][C]2[C][C][C]1O2;121.0647:[C]1[C][C][C]C([C])([C]1)[C]=O;152.0621:[C]1[C][C]2[C]C([C])([C]1O2)C([N])=O;153.0706:[C]1[C][C]2[C]C([C])([C]1O2)C([N])=O;154.0653:[C]1[C][C]2[C]([C]=O)[C]([C]1O2)[C]=O;168.0801:[C]1[C][C]2[C]([C]=O)C([C])([C]1O2)[C]=O;181.0835:[C]1[C][C]2[C]3C([N]C(C3([C])[C]1O2)=O)=O;230.1174:[c]1[c][c][c]c([c]1)[N]C(C2([C])[C]3[C][C][C]([C]2)O3)=O;231.1208:[c]1[c][c][c]c([c]1)[N]C(C2([C])[C]3[C][C][C]([C]2)O3)=O 257.10519334 CNP0189442 C15H15NO3 80.0491:[C5H4N+H]+H+;92.0589:[C6H5N]+H+;95.0499:[C6H7O]+;97.0643:[C6H7O+H]+H+;121.0647:[C8H10O-H]+;152.0621:[C8H10NO2]+;153.0706:[C8H10NO2]+H+;154.0653:[C8H7O3+2H]+H+;168.0801:[C9H10O3+H]+H+;181.0835:[C9H10NO3]+H+;230.1174:[C14H15NO2]+H+;231.1208:[C14H15NO2+H]+H+ UHFFFAOYSA CQJNEJKGCVYECU 167.28138377341656 80.0491_28.7;92.0589_68.7;95.0499_31.2;97.0643_35.6;121.0647_106.1;152.0621_74.9;153.0706_37.5;154.0653_36.8;168.0801_137.4;181.0835_45.6;230.1174_106.1;231.1208_37.5 12 37 630 630_CNP0189442 0.0013297621700443319 0.4615734109460372 InChI=1S/C15H15NO3/c1-9(2)13(17)8-11-14(19-3)10-6-4-5-7-12(10)16-15(11)18/h4-7H,1,8H2,2-3H3,(H,16,18) 1325.0;1937.0;2167.0;1773.0;1325.0;1224.0;1324.0;1585.0;1325.0;1773.0;1772.0;2648.0;1673.0;1225.0;1225.0;1684.0;1784.0 2 80.0491:[c]([c][c])[c][c][n];87.0439:[c]([c][c][O])O[C];92.0589:[c]1[c][c][c]c([c]1)[n];95.0499:C(=[C])([C])C([C][c])=O;97.0643:C(=[C])([C])C([C][c])=O;105.0414:[c]1[c][c]c([c][c]1)[c][O];121.0647:[c]1[c][c]c([c][c]1)[c]O[C];129.0654:c([C][C]=O)([c]O[C])[c][O];152.0621:c1([c])[c]nc(c([C])c1O[C])[O];153.0706:C(=[C])([C])C([C][c]c(n[c])[O])=O;154.0653:[C](=[C])C([C]c([c]O[C])[c][O])=O;168.0801:C(=[C])([C])C([C]c([c]O[C])[c][O])=O;181.0835:C(=[C])([C])C([C]c([c]O[C])c([n])[O])=O;198.092:[c]1[c][c][c]c([c]1)n[c][c][C]C(C(=[C])[C])=O;199.0935:[c]1[c][c][c]c([c]1)n[c][c][C]C(C(=[C])[C])=O;230.1174:[c]1[c][c]c(c([c]1)[n])c([c][C]C(C(=[C])[C])=O)O[C];231.1208:[c]([c])c1c([c])c(c([C][C]C(=[C])[C])c(n1)[O])O[C] 257.10519334 CNP0149767 C15H15NO3 80.0491:[C5H4N+H]+H+;87.0439:[C4H4O2+2H]+H+;92.0589:[C6H4N+H]+H+;95.0499:[C6H7O]+;97.0643:[C6H7O+H]+H+;105.0414:[C7H4O]+H+;121.0647:[C8H7O+H]+H+;129.0654:[C6H6O3+2H]+H+;152.0621:[C8H7NO2+2H]+H+;153.0706:[C8H8NO2+2H]+H+;154.0653:[C8H8O3+H]+H+;168.0801:[C9H11O3]+H+;181.0835:[C9H11NO3]+;198.092:[C13H10NO+H]+H+;199.0935:[C13H10NO+2H]+H+;230.1174:[C14H14NO2+H]+H+;231.1208:[C14H14NO2+2H]+H+ UHFFFAOYSA CWEASYFATKMCTF 160.842980026789 80.0491_28.7;87.0439_29.3;92.0589_68.7;95.0499_31.2;97.0643_35.6;105.0414_32.5;121.0647_106.1;129.0654_28.1;152.0621_74.9;153.0706_37.5;154.0653_36.8;168.0801_137.4;181.0835_45.6;198.092_99.9;199.0935_43.7;230.1174_106.1;231.1208_37.5 17 37 630 630_CNP0149767 0.0013562825814197824 0.4524274950251326 InChI=1S/C15H15NO3/c1-8-4-10-9-6-13(18-2)14(19-3)7-11(9)16-15(10)12(17)5-8/h4-7,16-17H,1-3H3 1324.0;1224.0;1785.0;2548.0;2448.0;1325.0;2448.0;2448.0;2548.0;2448.0;2549.0;1684.0;1584.0;1225.0;1325.0;1584.0;2448.0;1684.0;1784.0 2 87.0439:[c]([c]O[C])O[C];91.0543:c1([C])[c][c][c][c][c]1;92.0589:c([C])([c][c][c][c])[c];95.0499:c([C])([c][c])[c][c][O];105.0414:c1([C])[c][c][c]c([c]1)[O];117.0586:c([C])([c]c1[c][c]n[c]1)[c];117.0688:c([C])([c]c1[c][c]n[c]1)[c];118.0649:c([C])([c]c1[c][c]n[c]1)[c];121.0647:[c]([C])[c][c][c][c][c]O[C];128.062:[c]([c]c([c]O[C])O[C])[n];129.0654:c1([C])[c]c2[c][c]nc2[c][c]1;141.0675:c1([C])[c]c2[c]c([c])nc2[c][c]1;152.0621:[c]1[c]c(c([c]c1[n])O[C])O[C];153.0706:[c]1[c]c(c([c]c1[n])O[C])O[C];154.0653:c1([C])[c]c2c([c])c([c])nc2[c][c]1;181.0835:[c]([c]c([c]O[C])O[C])n[c]c([c])[O];198.092:c([C])([c]c1c2[c][c]c([c]c2n[c]1)O[C])[c];199.0935:c([C])([c]c1c2[c][c]c([c]c2n[c]1)O[C])[c];230.1174:c([C])([c]c1c2[c]c(c([c]c2n[c]1)O[C])O[C])[c] 257.10519334 CNP0259678 C15H15NO3 87.0439:[C4H6O2]+H+;91.0543:[C7H4+2H]+H+;92.0589:[C7H6+H]+H+;95.0499:[C6H6O]+H+;105.0414:[C7H6O-H]+;117.0586:[C8H6N]+H+;117.0688:[C8H6N]+H+;118.0649:[C8H6N+H]+H+;121.0647:[C8H8O]+H+;128.062:[C6H8NO2+H]+H+;129.0654:[C9H5N+H]+H+;141.0675:[C10H6N]+H+;152.0621:[C8H9NO2]+H+;153.0706:[C8H9NO2+H]+H+;154.0653:[C11H7N]+H+;181.0835:[C9H10NO3]+H+;198.092:[C13H10NO+H]+H+;199.0935:[C13H10NO+2H]+H+;230.1174:[C14H14NO2+H]+H+ UHFFFAOYSA WUPHWKZIRRHVHA 157.65593255631688 87.0439_29.3;91.0543_530.7;92.0589_68.7;95.0499_31.2;105.0414_32.5;117.0586_26.8;117.0688_40.6;118.0649_137.4;121.0647_106.1;128.062_81.2;129.0654_28.1;141.0675_26.8;152.0621_74.9;153.0706_37.5;154.0653_36.8;181.0835_45.6;198.092_99.9;199.0935_43.7;230.1174_106.1 19 37 630 630_CNP0259678 0.0013343738430665805 0.4483977157416954 InChI=1S/C15H15NO3/c1-15(2)8-7-10-13(19-15)9-5-4-6-11(17)12(9)16(3)14(10)18/h4-8,17H,1-3H3 1596.0;653.0;1877.0;753.0;1516.0;1416.0;1144.0;1756.0;1889.0;1373.0;2284.0;1058.0;1158.0;2044.0;1944.0 2 44.0494:n([C])[c];80.0491:[c]([c])[c][c]n[C];91.0543:[C](=[C][c][c])[C]([C])[C];92.0589:[C](=[C][c][c])[C]([C])[C];95.0499:[C]1=[C][c][c]O[C]1[C];97.0643:[c]([c])OC([C])([C])[C];105.0414:[c]([c])c([c]c([c])[c])[O];121.0647:[C](=[C]c([c])c=O)[C]([C])[C];149.0968:[c]([c][c])[c][c]OC([C])([C])[C]=[C];152.0621:[C]1=[C]c([c]OC1([C])[C])c([n])=O;153.0706:[C]1=[C]c([c]OC1([C])[C])c([n])=O;198.092:[c]([c])c1[c]n([C])c(c([C]=[C][C]([C])[C])[c]1)=O;199.0935:[c]([c])c1[c]n([C])c(c([C]=[C][C]([C])[C])[c]1)=O;230.1174:[c]1[c][c]c(c(c1c2[c][C]=[C]C([C])([C])O2)n[C])[O];231.1208:[c]1[c][c]c(c(c1c2[c][C]=[C]C([C])([C])O2)n[C])[O] 257.10519334 CNP0127957 C15H15NO3 44.0494:[C2H3N+2H]+H+;80.0491:[C5H5N]+H+;91.0543:[C7H8-H]+;92.0589:[C7H8]+;95.0499:[C6H5O+H]+H+;97.0643:[C6H7O+H]+H+;105.0414:[C7H4O]+H+;121.0647:[C8H8O]+H+;149.0968:[C10H11O+H]+H+;152.0621:[C8H8NO2+H]+H+;153.0706:[C8H8NO2+2H]+H+;198.092:[C13H13NO-H]+;199.0935:[C13H13NO]+;230.1174:[C14H15NO2]+H+;231.1208:[C14H15NO2+H]+H+ UHFFFAOYSA YYBMBBAPYWDAJX 156.25168852183103 44.0494_30.6;80.0491_28.7;91.0543_530.7;92.0589_68.7;95.0499_31.2;97.0643_35.6;105.0414_32.5;121.0647_106.1;149.0968_26.2;152.0621_74.9;153.0706_37.5;198.092_99.9;199.0935_43.7;230.1174_106.1;231.1208_37.5 15 37 630 630_CNP0127957 0.0013308681777362116 0.392541327205481 InChI=1S/C15H15NO3/c1-15(2)8-7-10-13(19-15)9-5-4-6-11(18-3)12(9)16-14(10)17/h4-8H,1-3H3,(H,16,17) 1325.0;2649.0;2144.0;2044.0;1944.0;1672.0;2184.0;1325.0;1685.0;2297.0;2284.0;1225.0;1325.0;1684.0;1784.0 2 80.0491:[c]([c][c])[c][c][n];91.0543:[C](=[C][c][c])[C]([C])[C];92.0589:[C](=[C][c][c])[C]([C])[C];95.0499:[C]1=[C][c][c]O[C]1[C];97.0643:[C](=[C])C([C])([C])O[c];105.0414:[c]1[c][c]c([c][c]1)O[C];121.0647:[C]1=[C]c([c]OC1([C])[C])[c];141.0675:[C](=[C][c]c([n])[O])C([C])([C])[O];149.0968:[c]([c][c])[c][c]OC([C])([C])[C]=[C];152.0621:[C]1=[C]c([c]OC1([C])[C])c([n])[O];153.0706:[C]1=[C]c([c]OC1([C])[C])c([n])[O];198.092:[c]([c][c])c1[c]n[c]c2[C]=[C]C([C])([C])Oc12;199.0935:[c]([c][c])c1[c]n[c]c2[C]=[C]C([C])([C])Oc12;230.1174:[c]1[c][c]c(c(c1c2[c][C]=[C]C([C])([C])O2)[n])O[C];231.1208:[C](=[C]c1[c]c([c])c(c([c])O[C])nc1[O])[C]([C])[C] 257.10519334 CNP0347239 C15H15NO3 80.0491:[C5H3N+2H]+H+;91.0543:[C7H8-H]+;92.0589:[C7H8]+;95.0499:[C6H5O+H]+H+;97.0643:[C6H8O]+H+;105.0414:[C7H6O-H]+;121.0647:[C8H7O+H]+H+;141.0675:[C7H9NO2+H]+H+;149.0968:[C10H11O+H]+H+;152.0621:[C8H9NO2]+H+;153.0706:[C8H9NO2+H]+H+;198.092:[C13H10NO+H]+H+;199.0935:[C13H10NO+2H]+H+;230.1174:[C14H14NO2+H]+H+;231.1208:[C14H14NO2+2H]+H+ UHFFFAOYSA YBYSRJYNHOVUKM 136.78759511297298 80.0491_28.7;91.0543_530.7;92.0589_68.7;95.0499_31.2;97.0643_35.6;105.0414_32.5;121.0647_106.1;141.0675_26.8;149.0968_26.2;152.0621_74.9;153.0706_37.5;198.092_99.9;199.0935_43.7;230.1174_106.1;231.1208_37.5 15 37 630 630_CNP0347239 0.001275575533647304 0.3793396881249714 InChI=1S/C15H15NO3/c1-15(2)7-6-11-13(19-15)10-5-4-9(18-3)8-12(10)16-14(11)17/h4-8H,1-3H3,(H,16,17) 1325.0;2649.0;2144.0;2044.0;1944.0;1672.0;2184.0;1325.0;1685.0;2297.0;1225.0;1325.0;1684.0;1784.0 2 80.0491:[c]([c])[c]c([c])[n];91.0543:[C](=[C][c][c])[C]([C])[C];92.0589:[C](=[C][c][c])[C]([C])[C];95.0499:[C]1=[C][c][c]O[C]1[C];97.0643:[C](=[C])C([C])([C])O[c];105.0414:[c]1[c]c([c][c][c]1)O[C];121.0647:[C]1=[C]c([c]OC1([C])[C])[c];141.0675:[C](=[C][c]c([n])[O])C([C])([C])[O];152.0621:[C]1=[C]c([c]OC1([C])[C])c([n])[O];153.0706:[C]1=[C]c([c]OC1([C])[C])c([n])[O];198.092:[c]([c])c1c([c])n[c]c2[C]=[C]C([C])([C])Oc12;199.0935:[c]([c])c1c([c])n[c]c2[C]=[C]C([C])([C])Oc12;230.1174:[c]1[c]c([c]c(c1c2[c][C]=[C]C([C])([C])O2)[n])O[C];231.1208:[C](=[C]c1[c]c([c])c([c][c]O[C])nc1[O])[C]([C])[C] 257.10519334 CNP0146732 C15H15NO3 80.0491:[C5H3N+2H]+H+;91.0543:[C7H8-H]+;92.0589:[C7H8]+;95.0499:[C6H5O+H]+H+;97.0643:[C6H8O]+H+;105.0414:[C7H6O-H]+;121.0647:[C8H7O+H]+H+;141.0675:[C7H9NO2+H]+H+;152.0621:[C8H9NO2]+H+;153.0706:[C8H9NO2+H]+H+;198.092:[C13H10NO+H]+H+;199.0935:[C13H10NO+2H]+H+;230.1174:[C14H14NO2+H]+H+;231.1208:[C14H14NO2+2H]+H+ UHFFFAOYSA MSNTXSKOUDIFMS 132.18726303016257 80.0491_28.7;91.0543_530.7;92.0589_68.7;95.0499_31.2;97.0643_35.6;105.0414_32.5;121.0647_106.1;141.0675_26.8;152.0621_74.9;153.0706_37.5;198.092_99.9;199.0935_43.7;230.1174_106.1;231.1208_37.5 14 37 630 630_CNP0146732 0.001262273506824404 0.3793396881249714 InChI=1S/C15H15NO3/c1-15(2)8-7-9-13(19-15)12-10(16-14(9)17)5-4-6-11(12)18-3/h4-8H,1-3H3,(H,16,17) 1325.0;2649.0;2144.0;2044.0;1944.0;1672.0;2184.0;1325.0;1685.0;2297.0;1225.0;1325.0;1684.0;1784.0 2 80.0491:[c]([c][c])c([c])[n];91.0543:[C](=[C][c][c])[C]([C])[C];92.0589:[C](=[C][c][c])[C]([C])[C];95.0499:[C]1=[C][c][c]O[C]1[C];97.0643:[C](=[C])C([C])([C])O[c];105.0414:[c]1[c][c]c([c][c]1)O[C];121.0647:[C]1=[C]c([c]OC1([C])[C])[c];141.0675:[C](=[C][c]c([n])[O])C([C])([C])[O];152.0621:[C]1=[C]c([c]OC1([C])[C])c([n])[O];153.0706:[C]1=[C]c([c]OC1([C])[C])c([n])[O];198.092:[c]([c][c])c1[c]c2c([C]=[C]C([C])([C])O2)[c]n1;199.0935:[c]([c][c])c1[c]c2c([C]=[C]C([C])([C])O2)[c]n1;230.1174:[c]1[c][c]c(c(c1[n])c2[c][C]=[C]C([C])([C])O2)O[C];231.1208:[C](=[C]c1[c]c(c([c])nc1[O])c([c])O[C])[C]([C])[C] 257.10519334 CNP0163576 C15H15NO3 80.0491:[C5H3N+2H]+H+;91.0543:[C7H8-H]+;92.0589:[C7H8]+;95.0499:[C6H5O+H]+H+;97.0643:[C6H8O]+H+;105.0414:[C7H6O-H]+;121.0647:[C8H7O+H]+H+;141.0675:[C7H9NO2+H]+H+;152.0621:[C8H9NO2]+H+;153.0706:[C8H9NO2+H]+H+;198.092:[C13H10NO+H]+H+;199.0935:[C13H10NO+2H]+H+;230.1174:[C14H14NO2+H]+H+;231.1208:[C14H14NO2+2H]+H+ UHFFFAOYSA SMAYXCAPAZDLBX 132.18726303016257 80.0491_28.7;91.0543_530.7;92.0589_68.7;95.0499_31.2;97.0643_35.6;105.0414_32.5;121.0647_106.1;141.0675_26.8;152.0621_74.9;153.0706_37.5;198.092_99.9;199.0935_43.7;230.1174_106.1;231.1208_37.5 14 37 630 630_CNP0163576 0.001265057271252329 0.3793396881249714 InChI=1S/C15H15NO3/c1-15(2)7-6-10-13(19-15)11-8-9(18-3)4-5-12(11)16-14(10)17/h4-8H,1-3H3,(H,16,17) 1325.0;2649.0;2144.0;2044.0;1944.0;1672.0;2184.0;1325.0;1685.0;2297.0;1225.0;1325.0;1684.0;1784.0 2 80.0491:[c]([c])c([c][c])[n];91.0543:[C](=[C][c][c])[C]([C])[C];92.0589:[C](=[C][c][c])[C]([C])[C];95.0499:[C]1=[C][c][c]O[C]1[C];97.0643:[C](=[C])C([C])([C])O[c];105.0414:[c]1[c]c([c][c][c]1)O[C];121.0647:[C]1=[C]c([c]OC1([C])[C])[c];141.0675:[C](=[C][c]c([n])[O])C([C])([C])[O];152.0621:[C]1=[C]c([c]OC1([C])[C])c([n])[O];153.0706:[C]1=[C]c([c]OC1([C])[C])c([n])[O];198.092:[c]([c])c1c([c])c2c([C]=[C]C([C])([C])O2)[c]n1;199.0935:[c]([c])c1c([c])c2c([C]=[C]C([C])([C])O2)[c]n1;230.1174:[c]1[c]c([c]c(c1[n])c2[c][C]=[C]C([C])([C])O2)O[C];231.1208:[C](=[C]c1[c]c([c][c]O[C])c([c])nc1[O])[C]([C])[C] 257.10519334 CNP0185612 C15H15NO3 80.0491:[C5H3N+2H]+H+;91.0543:[C7H8-H]+;92.0589:[C7H8]+;95.0499:[C6H5O+H]+H+;97.0643:[C6H8O]+H+;105.0414:[C7H6O-H]+;121.0647:[C8H7O+H]+H+;141.0675:[C7H9NO2+H]+H+;152.0621:[C8H9NO2]+H+;153.0706:[C8H9NO2+H]+H+;198.092:[C13H10NO+H]+H+;199.0935:[C13H10NO+2H]+H+;230.1174:[C14H14NO2+H]+H+;231.1208:[C14H14NO2+2H]+H+ UHFFFAOYSA IXRKDGGGFFCRIR 132.18726303016257 80.0491_28.7;91.0543_530.7;92.0589_68.7;95.0499_31.2;97.0643_35.6;105.0414_32.5;121.0647_106.1;141.0675_26.8;152.0621_74.9;153.0706_37.5;198.092_99.9;199.0935_43.7;230.1174_106.1;231.1208_37.5 14 37 630 630_CNP0185612 0.0012622421533734969 0.3613328126734242 InChI=1S/C15H15NO3/c1-6(2)8-5-10(17)12-11-9(8)4-7(3)14(18)13(11)16-15(12)19/h4-6,17-18H,1-3H3,(H,16,19) 1061.0;2548.0;1936.0;2241.0;1224.0;2141.0;2448.0;1936.0;1836.0;2141.0;2141.0;1113.0;1684.0 2 91.0543:[C]([C])([C])[c]c([c])[c];92.0589:[C]([C])([C])c([c])[c][c];95.0499:c([C])([c])c([c][c])[O];97.0643:[C]([C])([C])[c][c][c][O];105.0414:[c]([C])c([c][c][c][c])[O];105.07:[C]([C])([C])c([c])c([c])[c];121.0647:[C]([C])([C])c([c][c][O])[c][c];149.0968:[C]([C])([C])c([c])[c][c]c([C])[c][O];152.0621:[C]([C])([C])[c][c]c([c]C(=[N])[O])[O];153.0706:[C]([C])([C])[c][c]c([c]C(=[N])[O])[O];198.092:[C]([C])([C])c1[c][c][c]c2c1[c]c([C])c([c]2)[O];199.0935:[C]([C])([C])[c]c1[c]c([C])[c]c2c1[c]C(=N2)[O];230.1174:[C]([C])([C])c1[c]c([c]c2c1[c]c([C])c(c2[N])[O])[O] 257.10519334 CNP0230142 C15H15NO3 91.0543:[C7H8-H]+;92.0589:[C7H9-H]+;95.0499:[C6H5O+H]+H+;97.0643:[C6H9O]+;105.0414:[C7H5O]+;105.07:[C8H9]+;121.0647:[C8H10O-H]+;149.0968:[C10H13O]+;152.0621:[C8H10NO2]+;153.0706:[C8H10NO2]+H+;198.092:[C14H12O+H]+H+;199.0935:[C13H11NO+H]+H+;230.1174:[C14H14NO2+H]+H+ UHFFFAOYSA CNWARQWFIXCVHX 125.91246591249087 91.0543_530.7;92.0589_68.7;95.0499_31.2;97.0643_35.6;105.0414_32.5;105.07_118.6;121.0647_106.1;149.0968_26.2;152.0621_74.9;153.0706_37.5;198.092_99.9;199.0935_43.7;230.1174_106.1 13 37 630 630_CNP0230142 0.0012306190753130048 0.3471405266316354 InChI=1S/C15H15NO3/c1-18-13-7-6-11(9-14(13)19-2)15(17)10-4-3-5-12(16)8-10/h3-9H,16H2,1-2H3 1224.0;2067.0;2167.0;1224.0;348.0;1572.0;1772.0;708.0;1967.0;1967.0;2067.0;1967.0;2067.0;1672.0;1967.0;1967.0 2 80.0491:[c][c][c]c([c])[N];87.0439:[c]([c]O[C])O[C];92.0589:[c]1[c][c]c([c][c]1)[N];95.0499:[c][c][c][c][c]O[C];97.0643:[c][c][c][c][c]O[C];105.0414:[c]1[c][c][c]c([c]1)O[C];117.0586:[c]1[c][c]c([c]c1[C][c])[N];117.0688:[c]1[c][c]c([c]c1[C][c])[N];118.0649:[c]1[c][c]c([c]c1[C][c])[N];129.0654:[c]1[c][c]c([c]c1[C][c][c])[N];141.0675:[c]1[c][c]c([c]c1[C]c([c])[c])[N];154.0653:[c]([c]c(c([c])O[C])O[C])[C]=O;198.092:[c]1[c][c]c([c]c1[C]c([c][c])[c][c]O[C])[N];199.0935:[c]1[c][c]c([c]c1[C]c([c][c])[c][c]O[C])[N];230.1174:[c]1[c]c([c]c(c1O[C])O[C])[C]c([c])[c]c([c])[N];231.1208:[c]1[c]c([c]c(c1O[C])O[C])[C]c([c])[c]c([c])[N] 257.10519334 CNP0236020 C15H15NO3 80.0491:[C5H6N]+;87.0439:[C4H6O2]+H+;92.0589:[C6H6N]+;95.0499:[C6H6O]+H+;97.0643:[C6H6O+2H]+H+;105.0414:[C7H5O]+;117.0586:[C8H6N]+H+;117.0688:[C8H6N]+H+;118.0649:[C8H6N+H]+H+;129.0654:[C9H7N]+;141.0675:[C10H8N-H]+;154.0653:[C8H8O3+H]+H+;198.092:[C13H12NO]+;199.0935:[C13H12NO]+H+;230.1174:[C14H14NO2+H]+H+;231.1208:[C14H14NO2+2H]+H+ UHFFFAOYSA HFZPYPRRAVDPBX 120.96692631636198 80.0491_28.7;87.0439_29.3;92.0589_68.7;95.0499_31.2;97.0643_35.6;105.0414_32.5;117.0586_26.8;117.0688_40.6;118.0649_137.4;129.0654_28.1;141.0675_26.8;154.0653_36.8;198.092_99.9;199.0935_43.7;230.1174_106.1;231.1208_37.5 16 37 630 630_CNP0236020 0.0012368351659761802 0.3471405266316354 InChI=1S/C15H15NO3/c1-18-13-8-5-11(9-14(13)19-2)15(17)10-3-6-12(16)7-4-10/h3-9H,16H2,1-2H3 1224.0;2067.0;2167.0;1224.0;348.0;1572.0;1772.0;708.0;1967.0;1967.0;2067.0;1967.0;2067.0;1672.0;1967.0;1967.0 2 80.0491:[c]([c])c([c][c])[N];87.0439:[c]([c]O[C])O[C];92.0589:[c]1[c][c][c][c]c1[N];95.0499:[c][c][c][c][c]O[C];97.0643:[c][c][c][c][c]O[C];105.0414:[c]1[c][c][c]c([c]1)O[C];117.0586:[c]1[c]c([c][c]c1[N])[C][c];117.0688:[c]1[c]c([c][c]c1[N])[C][c];118.0649:[c]1[c]c([c][c]c1[N])[C][c];129.0654:[c]1[c]c([c][c]c1[N])[C][c][c];141.0675:[c]1[c]c([c][c]c1[N])[C]c([c])[c];154.0653:[c]([c]c(c([c])O[C])O[C])[C]=O;198.092:[c]1[c]c([c][c]c1[N])[C]c([c][c])[c][c]O[C];199.0935:[c]1[c]c([c][c]c1[N])[C]c([c][c])[c][c]O[C];230.1174:[c]([c][c][C]c1[c][c]c(c([c]1)O[C])O[C])c([c])[N];231.1208:[c]([c][c][C]c1[c][c]c(c([c]1)O[C])O[C])c([c])[N] 257.10519334 CNP0398046 C15H15NO3 80.0491:[C5H6N]+;87.0439:[C4H6O2]+H+;92.0589:[C6H6N]+;95.0499:[C6H6O]+H+;97.0643:[C6H6O+2H]+H+;105.0414:[C7H5O]+;117.0586:[C8H6N]+H+;117.0688:[C8H6N]+H+;118.0649:[C8H6N+H]+H+;129.0654:[C9H7N]+;141.0675:[C10H8N-H]+;154.0653:[C8H8O3+H]+H+;198.092:[C13H12NO]+;199.0935:[C13H12NO]+H+;230.1174:[C14H14NO2+H]+H+;231.1208:[C14H14NO2+2H]+H+ UHFFFAOYSA WTRVUYRIQZHZQF 120.96692631636198 80.0491_28.7;87.0439_29.3;92.0589_68.7;95.0499_31.2;97.0643_35.6;105.0414_32.5;117.0586_26.8;117.0688_40.6;118.0649_137.4;129.0654_28.1;141.0675_26.8;154.0653_36.8;198.092_99.9;199.0935_43.7;230.1174_106.1;231.1208_37.5 16 37 630 630_CNP0398046 0.001238799833744993 0.2878982250449008 InChI=1S/C15H15NO3/c17-15(18-11-13-7-3-1-4-8-13)16-19-12-14-9-5-2-6-10-14/h1-10H,11-12H2,(H,16,17) 1173.0;2037.0;360.0;322.0;360.0;1446.0;1646.0;796.0;348.0 2 87.0439:[c]([c])[C]O[C][O];91.0543:[c]1[c][c][c]c([c]1)[C];92.0589:[c]1[c][c][c]c([c]1)[C];95.0499:[c]([c])c([c][c])[C][O];97.0643:[c]([c])c([c][c])[C][O];105.0414:N(=C([O])O[C])O[C];121.0647:[c]1[c][c][c]c([c]1)[C]O[C];152.0621:[c]1[c][c][c]c([c]1)[C]OC(=[N])[O];181.0835:[c]1[c][c][c]c([c]1)[C]ON=C([O])O[C] 257.10519334 CNP0396591 C15H15NO3 87.0439:[C4H4O2+2H]+H+;91.0543:[C7H7]+;92.0589:[C7H7]+H+;95.0499:[C6H6O]+H+;97.0643:[C6H6O+2H]+H+;105.0414:[C3H5NO3+H]+H+;121.0647:[C8H6O+2H]+H+;152.0621:[C8H8NO2+H]+H+;181.0835:[C9H10NO3]+H+ UHFFFAOYSA PIMQUYFJDPYHBL 100.32295483774888 87.0439_29.3;91.0543_530.7;92.0589_68.7;95.0499_31.2;97.0643_35.6;105.0414_32.5;121.0647_106.1;152.0621_74.9;181.0835_45.6 9 37 630 630_CNP0396591 0.0011462735235796368 1.0 InChI=1S/C15H18N2O2/c1-10(2)7-14-15(19)17-12(9-16-14)8-11-3-5-13(18)6-4-11/h3-6,9-10,18H,7-8H2,1-2H3,(H,17,19) 653.0;708.0;808.0;908.0;448.0;1377.0;1934.0;796.0;1277.0;1377.0;1477.0;1201.0;1017.0;1101.0;970.0;958.0;1478.0;2077.0;448.0;448.0;2077.0;753.0;1877.0;1101.0;708.0;1877.0;1001.0;1877.0;2341.0;708.0;1977.0;753.0;1103.0;653.0;753.0 2 84.0813:[C]([C])([C])[C][c][n];90.046:[c]1[c]c([c][c][c]1)[C];91.0544:[c]1[c]c([c][c][c]1)[C];92.0576:[c]1[c]c([c][c][c]1)[C];95.0505:[c]1[c][c][c][c]c1[O];103.0543:[c]1[c]c([c][c][c]1)[C][c];105.0696:[c][c]c([c][c])[C][c][c];110.0474:[c]1[c]nc([C])c(n1)=O;117.0572:[c]1[c]c([c][c][c]1)[C][c][n];118.0656:[c]1[c]c([c][c][c]1)[C][c][n];119.068:[c]1[c]c([c][c][c]1)[C][c][n];120.0802:[C]([C])([C])[C][c]n[c][c][C];121.0642:[c]1[c]c([c][c]c1[O])[C][c];125.0973:[C]([C])([C])[C][c]n[c][c][n];130.064:[c]1[c]c([c][c][c]1)[C]c([c])[n];136.0756:[C]([C])([C])[C]c(c=O)n[c][c];141.052:[c]1[c]c([c][c][c]1)[C]c([c][n])[n];152.0622:[c]([c][c][C]c([c])nc=O)[c][O];153.1007:[C]([C])([C])[C]c1c(n[c][c]n1)=O;167.1066:[C]([C])([C])[C]c1c(nc([C])[c]n1)=O;171.0996:[c][c]c([c])[C][c][c]n[c][C][C]([C])[C];174.0552:[c]1[c]c([c][c]c1[O])[C]c([c])nc=O;174.1279:[c][c]c([c])[C][c][c]n[c][C][C]([C])[C];175.0878:[c]1[c]c([c][c]c1[O])[C]c([c]n[c])[n];183.062:[c]1[c]c([c][c][c]1)[C]c2[c]n[c]c(n2)=O;186.1276:[c][c]c([c][c])[C][c][c]n[c][C][C]([C])[C];188.0931:[c]1[c]c([c][c]c1[O])[C]c([c]n[c][C])[n];188.1432:[c][c]c([c])[C]c([c]n[c][C][C]([C])[C])[n];193.1208:[C]([C])([C])[C]c(c(n[c][C]c([c])[c])=O)[n];198.0877:[c]1[c]c([c][c][c]1)[C]c2[c]nc([C])c(n2)=O;203.1545:[c][c]c([c][c])[C]c([c]n[c][C][C]([C])[C])[n];214.123:[c]1[c]c([c][c]c1[O])[C][c][c]n[c][C][C]([C])[C];225.1494:[c]1[c]c([c][c][c]1)[C]c2[c]nc([C][C]([C])[C])[c]n2;231.1492:[c]1[c]c([c][c]c1[O])[C]c([c]n[c][C][C]([C])[C])[n];232.1523:[c]1[c]c([c][c]c1[O])[C]c([c]n[c][C][C]([C])[C])[n] 258.136827816 CNP0209042 C15H18N2O2 84.0813:[C5H9N]+H+;90.046:[C7H5]+H+;91.0544:[C7H5+H]+H+;92.0576:[C7H5+2H]+H+;95.0505:[C6H5O+H]+H+;103.0543:[C8H5+H]+H+;105.0696:[C8H7+H]+H+;110.0474:[C5H4N2O+H]+H+;117.0572:[C8H6N]+H+;118.0656:[C8H6N+H]+H+;119.068:[C8H6N+2H]+H+;120.0802:[C8H12N-2H]+;121.0642:[C8H7O+H]+H+;125.0973:[C7H11N2+H]+H+;130.064:[C9H7N]+H+;136.0756:[C8H10NO]+;141.052:[C9H7N2-2H]+;152.0622:[C8H7NO2+2H]+H+;153.1007:[C8H11N2O+H]+H+;167.1066:[C9H13N2O+H]+H+;171.0996:[C12H15N-2H]+;174.0552:[C10H9NO2-H]+;174.1279:[C12H15N]+H+;175.0878:[C10H9N2O+H]+H+;183.062:[C11H7N2O]+;186.1276:[C13H16N]+;188.0931:[C11H11N2O]+H+;188.1432:[C12H16N2]+;193.1208:[C11H14N2O+2H]+H+;198.0877:[C12H9N2O]+H+;203.1545:[C13H17N2+H]+H+;214.123:[C14H17NO-H]+;225.1494:[C15H17N2]+;231.1492:[C14H18N2O]+H+;232.1523:[C14H18N2O+H]+H+ UHFFFAOYSA QHLKSESIIKJUHS 484.7655851332021 84.0813_25.8;90.046_16.7;91.0544_915.8;92.0576_108.2;95.0505_20.4;103.0543_58.3;105.0696_40.0;110.0474_38.7;117.0572_21.2;118.0656_582.8;119.068_58.3;120.0802_108.2;121.0642_18.7;125.0973_23.3;130.064_20.4;136.0756_28.7;141.052_25.4;152.0622_18.7;153.1007_20.8;167.1066_17.9;171.0996_45.8;174.0552_17.9;174.1279_28.7;175.0878_22.5;183.062_18.7;186.1276_20.8;188.0931_17.1;188.1432_74.9;193.1208_25.4;198.0877_18.7;203.1545_154.0;214.123_17.9;225.1494_23.3;231.1492_999.0;232.1523_141.5 35 53 632 632_CNP0209042 1.0 0.9983729390927232 InChI=1S/C15H18N2O2/c18-14-11-16(10-8-12-5-2-1-3-6-12)15(19)13-7-4-9-17(13)14/h1-3,5-6,13H,4,7-11H2 1553.0;448.0;348.0;348.0;1729.0;305.0;405.0;1015.0;710.0;610.0;610.0;1158.0;1496.0;1834.0;1453.0;405.0;1001.0;1191.0;348.0;1201.0;2077.0;1496.0;1306.0;1977.0;1596.0;1553.0;1396.0;1586.0;653.0;753.0 2 84.0813:[C]1[C][C][N][C]1[C];90.046:[c]1[c][c][c]c([c]1)[C];91.0544:[c]1[c][c][c]c([c]1)[C];92.0576:[c]1[c][c][c]c([c]1)[C];95.0851:[c]([c])c([c][c])[C][C];105.0696:[c]1[c][c][c]c([c]1)[C][C];107.0854:[c]1[c][c][c]c([c]1)[C][C];110.0474:[C]1[C][C][N][C]1C([N])=O;118.0656:[c]1[c][c][c]c([c]1)[C][C][N];119.068:[c]1[c][c][c]c([c]1)[C][C][N];120.0802:[c]1[c][c][c]c([c]1)[C][C][N];128.0639:[C]1([C])C([N][C]C([N]1)=O)=O;130.064:[c]1[c][c][c]c([c]1)[C][C][N][C];136.0756:[c]([c])c([c])[C][C][N][C][C]=O;144.0814:[c]1[c][c][c]c([c]1)[C][C][N][C][C];152.0622:[C]1[C][C]N2[C]1C([N][C]C2=O)=O;153.1007:[C]1[C][C][N][C]1C(N([C][C])[C])=O;167.1066:[C]1[C][C]N2[C]1C(N([C][C])[C][C]2)=O;168.0795:[C]1[C][C]N2[C]1C(N([C])[C]C2=O)=O;170.0962:[C]1[C][C]N([C]1C([N][C][C])=O)[C]=O;174.0552:[c]([c])c([c][c])[C][C]N([C][C]=O)[C]=O;175.0878:[c]1[c][c][c]c([c]1)[C][C]N([C][C])[C]=O;188.0931:[c]1[c][c][c]c([c]1)[C][C][N]C([C][N][C])=O;193.1208:[c]([c])[c][C][C]N([C])C([C]1[C][C][C][N]1)=O;198.0877:[c]1[c][c][c]c([c]1)[C][C]N2[C][C][N][C]C2=O;203.1545:[c]1[c][c][c]c([c]1)[C][C][N][C][C]2[C][C][C][N]2;214.123:[c]1[c][c][c]c([c]1)[C][C]N2[C][C][N][C]([C])C2=O;225.1494:[c]1[c][c][c]c([c]1)[C][C]N2[C][C]N3[C][C][C][C]3[C]2;231.1492:[c]1[c][c][c]c([c]1)[C][C]N([C])C([C]2[C][C][C][N]2)=O;232.1523:[c]1[c][c][c]c([c]1)[C][C]N([C])C([C]2[C][C][C][N]2)=O 258.136827816 CNP0369579 C15H18N2O2 84.0813:[C5H7N+2H]+H+;90.046:[C7H7-H]+;91.0544:[C7H7]+;92.0576:[C7H7]+H+;95.0851:[C7H8+2H]+H+;105.0696:[C8H9]+;107.0854:[C8H9+H]+H+;110.0474:[C5H7N2O-H]+;118.0656:[C8H9N-H]+;119.068:[C8H9N]+;120.0802:[C8H9N]+H+;128.0639:[C5H5N2O2+2H]+H+;130.064:[C9H9N-H]+;136.0756:[C8H9NO]+H+;144.0814:[C10H11N-H]+;152.0622:[C7H9N2O2-H]+;153.1007:[C8H13N2O]+;167.1066:[C9H13N2O+H]+H+;168.0795:[C8H11N2O2]+H+;170.0962:[C8H11N2O2+2H]+H+;174.0552:[C10H10NO2-2H]+;175.0878:[C11H11NO+H]+H+;188.0931:[C11H12N2O]+;193.1208:[C11H15N2O+H]+H+;198.0877:[C12H12N2O-2H]+;203.1545:[C13H16N2+2H]+H+;214.123:[C13H14N2O]+;225.1494:[C15H18N2-H]+;231.1492:[C14H18N2O]+H+;232.1523:[C14H18N2O+H]+H+ UHFFFAOYSA MVNBAVQHXXMXAO 483.9768420004388 84.0813_25.8;90.046_16.7;91.0544_915.8;92.0576_108.2;95.0851_22.1;105.0696_40.0;107.0854_18.3;110.0474_38.7;118.0656_582.8;119.068_58.3;120.0802_108.2;128.0639_23.3;130.064_20.4;136.0756_28.7;144.0814_25.8;152.0622_18.7;153.1007_20.8;167.1066_17.9;168.0795_18.7;170.0962_149.9;174.0552_17.9;175.0878_22.5;188.0931_17.1;193.1208_25.4;198.0877_18.7;203.1545_154.0;214.123_17.9;225.1494_23.3;231.1492_999.0;232.1523_141.5 30 53 632 632_CNP0369579 0.022548791040225613 0.9634894219854098 InChI=1S/C15H18N2O2/c1-11-4-6-12(7-5-11)9-16-10-14(18)17-8-2-3-13(17)15(16)19/h4-7,13H,2-3,8-10H2,1H3 1553.0;448.0;348.0;348.0;1729.0;305.0;405.0;1015.0;1101.0;710.0;610.0;610.0;1158.0;1496.0;1834.0;1453.0;405.0;1191.0;2077.0;348.0;1001.0;1349.0;1306.0;2034.0;1596.0;1553.0;1101.0;1586.0;653.0;753.0 2 84.0813:[C]1[C][C][N][C]1[C];90.046:[c]1[c]c([C])[c][c][c]1;91.0544:[c]1[c]c([C])[c][c][c]1;92.0576:[c]1[c]c([C])[c][c][c]1;95.0851:[c]([c][c][C])c([c])[C];105.0696:[c]1[c]c([C])[c][c]c1[C];107.0854:[c]1[c]c([C])[c][c]c1[C];110.0474:[C]1[C][C][N][C]1C([N])=O;117.0572:[c]1[c][c][c][c]c1[C][N][C];118.0656:[c]1[c]c([C])[c][c]c1[C][N];119.068:[c]1[c]c([C])[c][c]c1[C][N];120.0802:[c]1[c]c([C])[c][c]c1[C][N];128.0639:[C]1([C])C([N][C]C([N]1)=O)=O;130.064:[c]1[c]c([C])[c][c]c1[C][N][C];136.0756:[c]([c][c][C])[c][C][N][C][C]=O;144.0814:[c]1[c]c([C])[c][c]c1[C][N][C][C];152.0622:[C]1[C][C]N2[C]1C([N][C]C2=O)=O;153.1007:[C]1[C][C]N2[C]1C(N([C])[C][C]2)=O;167.1066:[C]1[C][C][N][C]1C(N([C][c][c])[C])=O;168.0795:[C]1[C][C]N2[C]1C(N([C])[C]C2=O)=O;174.0552:[c]1[c][c][c][c]c1[C]N([C][C]=O)[C]=O;175.0878:[c]1[c]c([C])[c][c]c1[C]N([C])C([C])=O;188.0931:[c]1[c]c([C])[c][c]c1[C][N]C([C][N][C])=O;193.1208:[C]1[C][C][N][C]1C([N][C][c][c][c][c][C])=O;198.0877:[c]1[c]c([C])[c][c]c1[C]N2[C][C][N][C]C2=O;203.1545:[C]1[C][C][N][C]1[C][N][C]c2[c][c]c([C])[c][c]2;214.123:[C]1[C][C][N][C]1C(N([C]c2[c][c][c][c][c]2)[C])=O;225.1494:[C]1[C][C]N2[C]1[C]N([C]c3[c][c]c([C])[c][c]3)[C][C]2;231.1492:[C]1[C][C][N][C]1C(N([C]c2[c][c]c([C])[c][c]2)[C])=O;232.1523:[C]1[C][C][N][C]1C(N([C]c2[c][c]c([C])[c][c]2)[C])=O 258.136827816 CNP0346886 C15H18N2O2 84.0813:[C5H7N+2H]+H+;90.046:[C7H7-H]+;91.0544:[C7H7]+;92.0576:[C7H7]+H+;95.0851:[C7H8+2H]+H+;105.0696:[C8H9]+;107.0854:[C8H9+H]+H+;110.0474:[C5H7N2O-H]+;117.0572:[C8H8N-H]+;118.0656:[C8H9N-H]+;119.068:[C8H9N]+;120.0802:[C8H9N]+H+;128.0639:[C5H5N2O2+2H]+H+;130.064:[C9H9N-H]+;136.0756:[C8H9NO]+H+;144.0814:[C10H11N-H]+;152.0622:[C7H9N2O2-H]+;153.1007:[C8H11N2O+H]+H+;167.1066:[C9H12N2O+2H]+H+;168.0795:[C8H11N2O2]+H+;174.0552:[C10H8NO2]+;175.0878:[C11H12NO]+H+;188.0931:[C11H12N2O]+;193.1208:[C11H14N2O+2H]+H+;198.0877:[C12H12N2O-2H]+;203.1545:[C13H16N2+2H]+H+;214.123:[C13H15N2O-H]+;225.1494:[C15H18N2-H]+;231.1492:[C14H18N2O]+H+;232.1523:[C14H18N2O+H]+H+ UHFFFAOYSA ZYCYATCPZWWOSN 467.0665134184079 84.0813_25.8;90.046_16.7;91.0544_915.8;92.0576_108.2;95.0851_22.1;105.0696_40.0;107.0854_18.3;110.0474_38.7;117.0572_21.2;118.0656_582.8;119.068_58.3;120.0802_108.2;128.0639_23.3;130.064_20.4;136.0756_28.7;144.0814_25.8;152.0622_18.7;153.1007_20.8;167.1066_17.9;168.0795_18.7;174.0552_17.9;175.0878_22.5;188.0931_17.1;193.1208_25.4;198.0877_18.7;203.1545_154.0;214.123_17.9;225.1494_23.3;231.1492_999.0;232.1523_141.5 30 53 632 632_CNP0346886 0.018260273103462857 0.9633604233180698 InChI=1S/C15H18N2O2/c1-11-2-3-13-12(9-15(18)19-14(13)8-11)10-17-6-4-16-5-7-17/h2-3,8-9,16H,4-7,10H2,1H3 958.0;1058.0;708.0;708.0;808.0;1406.0;2384.0;1320.0;1520.0;1729.0;1520.0;696.0;1113.0;2034.0;708.0;2132.0;708.0;808.0;1404.0;305.0;1604.0;405.0;1573.0;1320.0;2044.0;1420.0;2034.0;1430.0;1072.0;1156.0;1563.0;708.0;808.0 2 84.0813:[C]([C])N([C][C])[C];86.0967:[C]([C])N([C][C])[C];90.046:[c]1[c]c([C])[c][c][c]1;91.0544:[c]1[c]c([C])[c][c][c]1;92.0576:[c]1[c]c([C])[c][c][c]1;95.0505:[C]([C][N])[N][C][c][c];99.0433:[c]([C])[c][c]oc=O;103.0543:[c]1[c]c([C])[c][c]c1[c];105.0696:[c]1[c]c([C])[c][c]c1[c];110.0474:c1([c]c(=O)o[c][c]1)[C];121.0642:[c]1[c]c([C])[c]c(c1[c])o;125.0973:[C]1[C][N][C][C]N1[C][c][c];128.0639:[c]1[c]c([C])[c][c]c1c([c])[C];152.0622:[C]([C])[N][C]c1[c]c(=O)o[c][c]1;153.1007:[C]1[C][N][C][C]N1[C][c][c]c=O;167.1066:[C]1[C][N][C][C]N1[C]c([c])[c][c]o;168.0795:[C]1[C][N][C][C]N1[C][c][c]c(=O)o;170.0962:[C]1[C][N][C][C]N1[C][c][c]c(=O)o;171.0996:[c]1[c]c([C])[c][c]c1c([c])[C]N([C])[C];174.0552:[c]1[c]c([C])[c]c2c1c([c]c(=O)o2)[C];174.1279:[c]1[c]c([C])[c][c]c1c([c])[C]N([C])[C];175.0878:[c]1[c]c([C])[c]c2c1c([c]c(=O)o2)[C];183.062:[c]1[c]c([C])[c][c]c1c([c]c=O)[C][N][C];186.1276:[c]1[c][c][c][c]c1[c][C]N2[C][C][N][C][C]2;188.0931:[C]1[C][N][C][C]N1[C]c([c]c=O)c([c])[c];188.1432:[c]1[c][c][c][c]c1[c][C]N2[C][C][N][C][C]2;193.1208:[C]([C])N([C][C])[C]c1[c]c(=O)o[c]c1[c];198.0877:[c]1[c]c([C])[c][c]c1c([c]c=O)[C][N][C][C];203.1545:[c]1[c]c([C])[c][c]c1[c][C]N2[C][C][N][C][C]2;214.123:[c]1[c][c][c]c(c1c([c])[C]N2[C][C][N][C][C]2)o;225.1494:[c]1[c]c([C])[c][c]c1c([c][c])[C]N2[C][C][N][C][C]2;231.1492:[c]1[c]c([C])[c]c(c1c([c])[C]N2[C][C][N][C][C]2)o;232.1523:[c]1[c]c([C])[c]c(c1c([c])[C]N2[C][C][N][C][C]2)o 258.136827816 CNP0194016 C15H18N2O2 84.0813:[C5H10N]+;86.0967:[C5H10N+H]+H+;90.046:[C7H6]+;91.0544:[C7H6]+H+;92.0576:[C7H6+H]+H+;95.0505:[C5H8N2-H]+;99.0433:[C5H4O2+2H]+H+;103.0543:[C8H6]+H+;105.0696:[C8H6+2H]+H+;110.0474:[C6H3O2+2H]+H+;121.0642:[C8H6O+2H]+H+;125.0973:[C7H12N2]+H+;128.0639:[C10H9-H]+;152.0622:[C8H7NO2+2H]+H+;153.1007:[C8H12N2O]+H+;167.1066:[C9H12N2O+2H]+H+;168.0795:[C8H12N2O2]+;170.0962:[C8H12N2O2+H]+H+;171.0996:[C12H13N]+;174.0552:[C11H9O2]+H+;174.1279:[C12H13N+2H]+H+;175.0878:[C11H9O2+H]+H+;183.062:[C12H11NO-2H]+;186.1276:[C12H14N2]+;188.0931:[C11H13N2O-H]+;188.1432:[C12H14N2+H]+H+;193.1208:[C11H12NO2+2H]+H+;198.0877:[C13H13NO-H]+;203.1545:[C13H17N2+H]+H+;214.123:[C13H15N2O-H]+;225.1494:[C15H18N2-H]+;231.1492:[C14H18N2O]+H+;232.1523:[C14H18N2O+H]+H+ UHFFFAOYSA OKJVOMAJPDVZJV 467.00397930395343 84.0813_25.8;86.0967_54.1;90.046_16.7;91.0544_915.8;92.0576_108.2;95.0505_20.4;99.0433_19.1;103.0543_58.3;105.0696_40.0;110.0474_38.7;121.0642_18.7;125.0973_23.3;128.0639_23.3;152.0622_18.7;153.1007_20.8;167.1066_17.9;168.0795_18.7;170.0962_149.9;171.0996_45.8;174.0552_17.9;174.1279_28.7;175.0878_22.5;183.062_18.7;186.1276_20.8;188.0931_17.1;188.1432_74.9;193.1208_25.4;198.0877_18.7;203.1545_154.0;214.123_17.9;225.1494_23.3;231.1492_999.0;232.1523_141.5 33 53 632 632_CNP0194016 0.015889309096943 0.9567501223534388 InChI=1S/C15H18N2O2/c18-14-13-8-4-5-9-17(13)15(19)12(16-14)10-11-6-2-1-3-7-11/h1-3,6-7,12-13H,4-5,8-10H2,(H,16,18) 653.0;448.0;348.0;348.0;1934.0;753.0;653.0;1506.0;1061.0;961.0;961.0;1061.0;1934.0;1201.0;1056.0;1201.0;1101.0;1001.0;1191.0;348.0;1201.0;753.0;1449.0;1113.0;1349.0;1977.0;1013.0;753.0;1103.0;653.0;753.0 2 84.0813:[C]1[C][C][C][N][C]1;90.046:[c]1[c][c][c]c([c]1)[C];91.0544:[c]1[c][c][c]c([c]1)[C];92.0576:[c]1[c][c][c]c([c]1)[C];95.0505:[c]([c])[c][C][C][C]=O;103.0543:[c]1[c][c][c]c([c]1)[C][C];105.0696:[c]1[c][c][c]c([c]1)[C][C];110.0474:[C]([C])[N][C]([C])C(=[N])[O];117.0572:[c]1[c][c][c]c([c]1)[C][C][N];118.0656:[c]1[c][c][c]c([c]1)[C][C][N];119.068:[c]1[c][c][c]c([c]1)[C][C][N];120.0802:[c]1[c][c][c]c([c]1)[C][C][N];121.0642:[c]([c])c([c][c])[C][C][C]=O;128.0639:[C]1([C])C([N][C]C(=N1)[O])=O;130.064:[c]1[c][c][c]c([c]1)[C][C]N=[C];136.0756:[C]1[C][C][C]N([C]1)C([C][C])=O;152.0622:[C]([C])[C]1C(=N[C]([C])C([N]1)=O)[O];153.1007:[C]1[C][C][C](C(=N[C][C])[O])[N][C]1;167.1066:[C]1[C][C][C]2C(=N[C]([C])[C]N2[C]1)[O];168.0795:[C]1[C][C][C]2C(=N[C]C(N2[C]1)=O)[O];170.0962:[C][C][C][C]1C(=N[C]([C])C([N]1)=O)[O];174.0552:[c]1[c][c][c]c([c]1)[C][C]([C]=O)N=[C][O];175.0878:[c]1[c][c][c]c([c]1)[C][C]C(N([C])[C])=O;183.062:[c]1[c][c][c]c([c]1)[C][C]2C([N][C][C]=N2)=O;188.0931:[c]1[c][c][c]c([c]1)[C][C]N=C([C][N][C])[O];193.1208:[C]1[C][C][C](C(=N[C][C][c][c][c])[O])[N][C]1;198.0877:[c]1[c][c][c]c([c]1)[C][C]2C([N][C]([C])[C]=N2)=O;214.123:[c]1[c][c][c]c([c]1)[C][C]C(N2[C][C][C][C][C]2)=O;225.1494:[c]1[c][c][c]c([c]1)[C][C]2[C]N3[C][C][C][C][C]3[C]=N2;231.1492:[c]1[c][c][c]c([c]1)[C][C]N=C([C]2[C][C][C][C][N]2)[O];232.1523:[c]1[c][c][c]c([c]1)[C][C]N=C([C]2[C][C][C][C][N]2)[O] 258.136827816 CNP0353002 C15H18N2O2 84.0813:[C5H9N]+H+;90.046:[C7H7-H]+;91.0544:[C7H7]+;92.0576:[C7H7]+H+;95.0505:[C6H5O+H]+H+;103.0543:[C8H8-H]+;105.0696:[C8H8]+H+;110.0474:[C5H8N2O-2H]+;117.0572:[C8H8N-H]+;118.0656:[C8H8N]+;119.068:[C8H8N]+H+;120.0802:[C8H8N+H]+H+;121.0642:[C8H7O+H]+H+;128.0639:[C5H5N2O2+2H]+H+;130.064:[C9H7N]+H+;136.0756:[C8H12NO-2H]+;152.0622:[C7H9N2O2-H]+;153.1007:[C8H13N2O]+;167.1066:[C9H13N2O+H]+H+;168.0795:[C8H11N2O2]+H+;170.0962:[C8H11N2O2+2H]+H+;174.0552:[C10H9NO2-H]+;175.0878:[C11H11NO+H]+H+;183.062:[C11H8N2O-H]+;188.0931:[C11H12N2O]+;193.1208:[C11H15N2O+H]+H+;198.0877:[C12H10N2O]+;214.123:[C14H17NO-H]+;225.1494:[C15H17N2]+;231.1492:[C14H18N2O]+H+;232.1523:[C14H18N2O+H]+H+ UHFFFAOYSA KBROKGQCALWRSB 463.7995328889274 84.0813_25.8;90.046_16.7;91.0544_915.8;92.0576_108.2;95.0505_20.4;103.0543_58.3;105.0696_40.0;110.0474_38.7;117.0572_21.2;118.0656_582.8;119.068_58.3;120.0802_108.2;121.0642_18.7;128.0639_23.3;130.064_20.4;136.0756_28.7;152.0622_18.7;153.1007_20.8;167.1066_17.9;168.0795_18.7;170.0962_149.9;174.0552_17.9;175.0878_22.5;183.062_18.7;188.0931_17.1;193.1208_25.4;198.0877_18.7;214.123_17.9;225.1494_23.3;231.1492_999.0;232.1523_141.5 31 53 632 632_CNP0353002 0.016693572820546686 0.9233930084073916 InChI=1S/C15H18N2O2/c1-10(2)8-16-14(18)13-9-17(3)15(19)12-7-5-4-6-11(12)13/h4-7,9-10H,8H2,1-3H3,(H,16,18) 808.0;1408.0;1508.0;1520.0;1101.0;1101.0;1396.0;1396.0;1496.0;1596.0;1201.0;1001.0;1936.0;1191.0;1191.0;1729.0;753.0;1256.0;1001.0;1201.0;1320.0;1015.0;1058.0;665.0;1213.0;1001.0;1977.0;708.0;1058.0;1103.0;653.0;753.0 2 84.0813:[C]([C])([C])[C]N=[C];90.046:[c]1[c][c]c([c][c]1)[c];91.0544:[c]1[c][c]c([c][c]1)[c];92.0576:[C]([C])([C])[C]N=[C][c];103.0543:[c]1[c][c]c([c][c]1)[c][c];110.0474:[c]([c]n[C])C(=N[C])[O];117.0572:[c]1[c][c][c]c([c]1)[c]n[C];118.0656:[c]1[c][c][c]c([c]1)[c]n[C];119.068:[c]1[c][c][c]c([c]1)[c]n[C];120.0802:[c]1[c][c][c]c([c]1)[c]n[C];128.0639:[c]([c]n([C])c=O)C(=[N])[O];130.064:[c]1[c][c]c([c][c]1)[c][c]n[C];136.0756:[c]([c][c])[c][c]c(n([C])[c])=O;141.052:[c]1[c][c]c2c([c]1)[c]n([C])[c][c]2;144.0814:[c]1[c][c]c2c([c]1)[c]n([C])[c][c]2;152.0622:[c]1[c]c([c]n([C])c1=O)C(=[N])[O];153.1007:[C]([C])([C])[C]N=C([c][c]n[C])[O];167.1066:[C]([C])([C])[C]N=[C][c][c]n([C])c=O;168.0795:[C]([C])([C])[C]N=C([c][c]nc=O)[O];170.0962:[C]([C])([C])[C]N=C([c][c]nc=O)[O];171.0996:[c]1[c][c]c([c][c]1)[c][C]=N[C][C]([C])[C];174.0552:[c]1[c][c]c(c([c]1)c=O)c([c])C(=[N])[O];175.0878:[c]1[c][c]c([c][c]1)c([c]n[C])C(=[N])[O];183.062:[c]1[c][c]c2c([c]1)c(n([C])[c]c2[C]=[N])=O;186.1276:[c]1[c][c]c([c][c]1)c([c])[C]=N[C][C]([C])[C];188.0931:[c]1[c][c]c([c][c]1)c([c]n[C])C(=N[C])[O];193.1208:[C]([C])([C])[C]N=C(c([c]n[C])c([c])[c])[O];198.0877:[c]1[c][c]c2c([c]1)c(n([C])[c]c2[C]=N[C])=O;214.123:[c]1[c][c]c([c][c]1)c([c][n])C(=N[C][C]([C])[C])[O];225.1494:[c]1[c][c]c2c([c]1)[c]n([C])[c]c2[C]=N[C][C]([C])[C];231.1492:[c]1[c][c]c([c][c]1)c([c]n[C])C(=N[C][C]([C])[C])[O];232.1523:[c]1[c][c]c([c][c]1)c([c]n[C])C(=N[C][C]([C])[C])[O] 258.136827816 CNP0233271 C15H18N2O2 84.0813:[C5H8N+H]+H+;90.046:[C7H4+H]+H+;91.0544:[C7H4+2H]+H+;92.0576:[C6H8N-2H]+;103.0543:[C8H5+H]+H+;110.0474:[C5H7N2O-H]+;117.0572:[C8H7N]+;118.0656:[C8H7N]+H+;119.068:[C8H7N+H]+H+;120.0802:[C8H7N+2H]+H+;128.0639:[C5H5N2O2+2H]+H+;130.064:[C9H8N]+;136.0756:[C8H8NO+H]+H+;141.052:[C10H8N-H]+;144.0814:[C10H8N+H]+H+;152.0622:[C7H5N2O2+2H]+H+;153.1007:[C8H14N2O-H]+;167.1066:[C9H12N2O+2H]+H+;168.0795:[C8H11N2O2]+H+;170.0962:[C8H11N2O2+2H]+H+;171.0996:[C12H12N]+H+;174.0552:[C10H6NO2+H]+H+;175.0878:[C10H9N2O+H]+H+;183.062:[C11H7N2O]+;186.1276:[C13H13N+2H]+H+;188.0931:[C11H11N2O]+H+;193.1208:[C11H15N2O+H]+H+;198.0877:[C12H9N2O]+H+;214.123:[C13H15N2O-H]+;225.1494:[C15H17N2]+;231.1492:[C14H18N2O]+H+;232.1523:[C14H18N2O+H]+H+ UHFFFAOYSA IACQOGRLMWGFQC 447.629152028517 84.0813_25.8;90.046_16.7;91.0544_915.8;92.0576_108.2;103.0543_58.3;110.0474_38.7;117.0572_21.2;118.0656_582.8;119.068_58.3;120.0802_108.2;128.0639_23.3;130.064_20.4;136.0756_28.7;141.052_25.4;144.0814_25.8;152.0622_18.7;153.1007_20.8;167.1066_17.9;168.0795_18.7;170.0962_149.9;171.0996_45.8;174.0552_17.9;175.0878_22.5;183.062_18.7;186.1276_20.8;188.0931_17.1;193.1208_25.4;198.0877_18.7;214.123_17.9;225.1494_23.3;231.1492_999.0;232.1523_141.5 32 53 632 632_CNP0233271 0.015569044882238984 0.9104072368390158 InChI=1S/C15H18N2O2/c18-7-2-1-6-16-9-12-8-13(11-16)14-4-3-5-15(19)17(14)10-12/h3-5,12-13,18H,6-11H2 1101.0;1406.0;1156.0;1549.0;1244.0;1144.0;1044.0;1263.0;1422.0;1539.0;1306.0;1496.0;1263.0;1306.0;1406.0;1201.0;1101.0;610.0;1013.0;405.0;1091.0;1017.0;1244.0;937.0;1103.0;653.0;753.0 2 84.0813:[C]1[C][C][C][N][C]1;91.0544:[c]([c][c])[c][C]([C])[C];92.0576:C(#C[C]N([C])[C])[C];117.0572:[c]([c][c])c1[C][C][C][C]n1;118.0656:[C]#C[C]N1[C][C][C][C][C]1;119.068:[C]#C[C]N1[C][C][C][C][C]1;120.0802:[C]#C[C]N1[C][C][C][C][C]1;121.0642:[c]([c][c]c=O)[c][C]([C])[C];125.0973:[C]12[C][C]([C][N][C]1)[c]n[C]2;130.064:[c]1[c][c][c]n2[C][C][C][C]c12;136.0756:C(#C[C][N][C][C][c][c])[C][O];144.0814:[c]1[c][c][c]n2[C][C][C][C]([C])c12;153.1007:C(#C[C][N][C][C]([C])[C][n])[C][O];167.1066:C(#C[C]N([C][C]([C])[C][n])[C])[C][O];168.0795:C(#C[C][N][C][C][C]nc=O)[C][O];170.0962:[C]#C[C]N1[C][C]2[C][C]([C]1)c([c])n[C]2;171.0996:[C]#C[C]N1[C][C]2[C][C]([C]1)c([c])n[C]2;175.0878:[c]1[c][c]c(n2[C][C]([C][C]([C])c12)[C])=O;186.1276:C(#C[C]N1[C][C]2[C][C]([C]1)c([c])n[C]2)[C];188.0931:[c]1[c][c]c(n2[C][C]3[C][C]([C][N][C]3)c12)=O;188.1432:[c]1[c][c][c]n2[C][C]3[C][C]([C]N([C])[C]3)c12;193.1208:C(#C[C]N1[C][C]2[C][C]([C]1)[c]n[C]2)[C][O];198.0877:[C]#C[C]N1[C][C]2[C][C]([C]1)c([c])n([C]2)c=O;214.123:[c]1[c][c]c(n2[C][C]3[C][C]([C]N([C][C])[C]3)c12)=O;225.1494:C(#C[C]N1[C][C]2[C][C]([C]1)c3[c][c][c][c]n3[C]2)[C];231.1492:C(#C[C]N1[C][C]2[C][C]([C]1)c([c][c][c])n[C]2)[C][O];232.1523:C(#C[C]N1[C][C]2[C][C]([C]1)c([c][c][c])n[C]2)[C][O] 258.136827816 CNP0367538 C15H18N2O2 84.0813:[C5H8N+H]+H+;91.0544:[C7H8-H]+;92.0576:[C6H7N-H]+;117.0572:[C8H9N-2H]+;118.0656:[C8H10N-2H]+;119.068:[C8H10N-H]+;120.0802:[C8H10N]+;121.0642:[C8H8O]+H+;125.0973:[C7H10N2+2H]+H+;130.064:[C9H9N-H]+;136.0756:[C8H9NO]+H+;144.0814:[C10H11N-H]+;153.1007:[C8H12N2O]+H+;167.1066:[C9H14N2O]+H+;168.0795:[C8H10N2O2+H]+H+;170.0962:[C11H12N2-2H]+;171.0996:[C11H12N2-H]+;175.0878:[C11H13NO]+;186.1276:[C12H14N2]+;188.0931:[C11H13N2O-H]+;188.1432:[C12H15N2]+H+;193.1208:[C11H15N2O+H]+H+;198.0877:[C12H12N2O-2H]+;214.123:[C13H15N2O-H]+;225.1494:[C15H17N2]+;231.1492:[C14H18N2O]+H+;232.1523:[C14H18N2O+H]+H+ UHFFFAOYSA YMPARQHFOKPMLE 441.3340968757672 84.0813_25.8;91.0544_915.8;92.0576_108.2;117.0572_21.2;118.0656_582.8;119.068_58.3;120.0802_108.2;121.0642_18.7;125.0973_23.3;130.064_20.4;136.0756_28.7;144.0814_25.8;153.1007_20.8;167.1066_17.9;168.0795_18.7;170.0962_149.9;171.0996_45.8;175.0878_22.5;186.1276_20.8;188.0931_17.1;188.1432_74.9;193.1208_25.4;198.0877_18.7;214.123_17.9;225.1494_23.3;231.1492_999.0;232.1523_141.5 27 53 632 632_CNP0367538 0.015587727192641763 0.8812990821932943 InChI=1S/C15H18N2O2/c1-2-19-15(18)14-8-13(9-16)11-17(14)10-12-6-4-3-5-7-12/h3-7,13-14H,2,8,10-11H2,1H3 753.0;405.0;305.0;305.0;653.0;753.0;653.0;1158.0;1101.0;753.0;653.0;653.0;1001.0;1201.0;1453.0;1201.0;653.0;1148.0;1191.0;305.0;1101.0;753.0;1201.0;1438.0;1056.0;348.0;1584.0;753.0;1113.0;360.0;1596.0;2167.0 2 88.0463:[C]([C])OC([C])=O;90.046:[c]1[c][c][c]c([c]1)[C];91.0544:[c]1[c][c][c]c([c]1)[C];92.0576:[c]1[c][c][c]c([c]1)[C];95.0505:[C]1([C][C][N][C]1)C#N;99.0433:[C]([C])OC([C][C])=O;101.0588:[C]([C])OC([C][C])=O;103.0543:[C]([C])OC([C][N])=O;117.0572:[c]1[c][c][c]c([c]1)[C][N][C];118.0656:[c]1[c][c][c]c([c]1)[C][N][C];119.068:[c]1[c][c][c]c([c]1)[C][N][C];120.0802:[c]1[c][c][c]c([c]1)[C][N][C];128.0639:[C]([C])OC([C]([C])[N][C])=O;130.064:[c]1[c][c][c]c([c]1)[C][N][C][C];136.0756:[C]([C])O[C][C][C][C](C#N)[C];144.0814:[c]1[c][c][c]c([c]1)[C][N][C][C][C];152.0622:[C]1([C][C](C(=O)O[C])[N][C]1)C#N;153.1007:[C]([C])O[C][C]1[C][C](C#N)[C][N]1;167.1066:[C]([C])O[C][C]1[C][C](C#N)[C]N1[C];168.0795:[C]([C])OC([C]1[C][C](C#N)[C][N]1)=O;170.0962:[c]1[c][c][c]c([c]1)[C][N][C][C][C]C#N;171.0996:[c]1[c][c][c]c([c]1)[C][N][C][C]([C])C#N;174.0552:[c]1[c][c][c]c([c]1)[C][N][C]C(=O)O[C];174.1279:[c]1[c][c][c]c([c]1)[C]N2[C][C]([C][C]2)[C];175.0878:[c]1[c][c][c]c([c]1)[C]N([C])[C]([C])[C]=O;186.1276:[c]1[c][c][c]c([c]1)[C]N2[C][C]([C][C]2)C#N;188.0931:[c]([c])c([c])[C]N1[C][C]([C][C]1[C]=O)C#N;193.1208:[C]([C])OC([C][N][C]c1[c][c][c][c][c]1)=O;198.0877:[c]1[c][c][c]c([c]1)[C][N][C]([C][C]C#N)[C]=O;214.123:[c]1[c][c][c]c([c]1)[C]N2[C][C]([C][C]2[C]=O)C#N;231.1492:[C]([C])O[C][C]([C][C]C#N)[N][C]c1[c][c][c][c][c]1;232.1523:[C]([C])O[C][C]1[C][C](C#N)[C]N1[C]c([c][c])[c][c] 258.136827816 CNP0017766 C15H18N2O2 88.0463:[C4H6O2+H]+H+;90.046:[C7H7-H]+;91.0544:[C7H7]+;92.0576:[C7H7]+H+;95.0505:[C5H6N2]+H+;99.0433:[C5H8O2-H]+;101.0588:[C5H8O2]+H+;103.0543:[C4H6NO2+2H]+H+;117.0572:[C8H8N-H]+;118.0656:[C8H9N-H]+;119.068:[C8H9N]+;120.0802:[C8H9N]+H+;128.0639:[C6H10NO2]+;130.064:[C9H10N-2H]+;136.0756:[C8H11NO-H]+;144.0814:[C10H12N-2H]+;152.0622:[C7H8N2O2]+;153.1007:[C8H11N2O+H]+H+;167.1066:[C9H13N2O+H]+H+;168.0795:[C8H11N2O2]+H+;170.0962:[C11H11N2-H]+;171.0996:[C11H12N2-H]+;174.0552:[C10H10NO2-2H]+;174.1279:[C12H13N+2H]+H+;175.0878:[C11H12NO]+H+;186.1276:[C12H13N2]+H+;188.0931:[C11H11N2O]+H+;193.1208:[C11H13NO2+H]+H+;198.0877:[C12H11N2O-H]+;214.123:[C13H13N2O]+H+;231.1492:[C14H16N2O+2H]+H+;232.1523:[C14H17N2O+2H]+H+ UHFFFAOYSA VMSPVTKAAVJXEY 427.2234652567863 88.0463_17.5;90.046_16.7;91.0544_915.8;92.0576_108.2;95.0505_20.4;99.0433_19.1;101.0588_18.3;103.0543_58.3;117.0572_21.2;118.0656_582.8;119.068_58.3;120.0802_108.2;128.0639_23.3;130.064_20.4;136.0756_28.7;144.0814_25.8;152.0622_18.7;153.1007_20.8;167.1066_17.9;168.0795_18.7;170.0962_149.9;171.0996_45.8;174.0552_17.9;174.1279_28.7;175.0878_22.5;186.1276_20.8;188.0931_17.1;193.1208_25.4;198.0877_18.7;214.123_17.9;231.1492_999.0;232.1523_141.5 32 53 632 632_CNP0017766 0.015602520975687829 0.8799374599064461 InChI=1S/C15H18N2O2/c1-10(2)15(19)16-7-11-6-12(9-16)13-4-3-5-14(18)17(13)8-11/h3-5,11-12H,1,6-9H2,2H3 1101.0;1406.0;1306.0;1549.0;1449.0;1349.0;1349.0;1263.0;1422.0;1539.0;1044.0;1496.0;1263.0;1306.0;1406.0;1248.0;610.0;1596.0;405.0;1396.0;1017.0;1760.0;1101.0;1586.0;653.0;753.0 2 84.0813:[C]1[C][C][C][N][C]1;91.0544:[c]([c][c])[c][C]([C])[C];92.0576:[c]([c][c])[c][C]([C])[C];117.0572:[c]([c][c])c1[C][C][C][C]n1;118.0656:[c]([c][c])c1[C][C][C][C]n1;119.068:[c]([c][c])c1[C][C][C][C]n1;120.0802:[c]([c][c])c1[C][C][C][C]n1;121.0642:[c]([c][c]c=O)[c][C]([C])[C];125.0973:[C]12[C][C]([C][N][C]1)[c]n[C]2;130.064:[c]1[c][c][c]n2[C][C][C][C]c12;136.0756:[C](=[C])C(N1[C][C][C][C][C]1)=O;144.0814:[c]1[c][c][c]n2[C][C][C][C]([C])c12;153.1007:C(=[C])([C])C([N][C][C]([C])[C][n])=O;167.1066:C(=[C])([C])C(N([C][C]([C])[C][n])[C])=O;168.0795:C(=[C])([C])C([N][C][C][C]nc=O)=O;171.0996:[c]1[c][c][c]n2[C][C]3[C][C]([C][N][C]3)c12;175.0878:[c]1[c][c]c(n2[C][C]([C][C]([C])c12)[C])=O;186.1276:C(=[C])([C])[C]N1[C][C]2[C][C]([C]1)c([c])n[C]2;188.0931:[c]1[c][c]c(n2[C][C]3[C][C]([C][N][C]3)c12)=O;188.1432:C(=[C])([C])[C]N1[C][C]2[C][C]([C]1)c([c])n[C]2;193.1208:C(=[C])([C])C(N1[C][C]2[C][C]([C]1)[c]n[C]2)=O;203.1545:[c]([c])c1[C]2[C][C]([C]N([C]2)[C]C(=[C])[C])[C]n1;214.123:[c]([c][c])c1[C]2[C][C]([C]N([C]2)C([C]=[C])=O)[C]n1;225.1494:[c]1[c][c][c]n2[C][C]3[C][C]([C]N([C]3)[C]C(=[C])[C])c12;231.1492:[c]([c][c])c1[C]2[C][C]([C]N([C]2)C(C(=[C])[C])=O)[C]n1;232.1523:[c]([c][c])c1[C]2[C][C]([C]N([C]2)C(C(=[C])[C])=O)[C]n1 258.136827816 CNP0369291 C15H18N2O2 84.0813:[C5H8N+H]+H+;91.0544:[C7H8-H]+;92.0576:[C7H8]+;117.0572:[C8H9N-2H]+;118.0656:[C8H9N-H]+;119.068:[C8H9N]+;120.0802:[C8H9N]+H+;121.0642:[C8H8O]+H+;125.0973:[C7H10N2+2H]+H+;130.064:[C9H9N-H]+;136.0756:[C8H10NO]+;144.0814:[C10H11N-H]+;153.1007:[C8H12N2O]+H+;167.1066:[C9H14N2O]+H+;168.0795:[C8H10N2O2+H]+H+;171.0996:[C11H13N2-2H]+;175.0878:[C11H13NO]+;186.1276:[C12H16N2-2H]+;188.0931:[C11H13N2O-H]+;188.1432:[C12H16N2]+;193.1208:[C11H15N2O+H]+H+;203.1545:[C13H17N2+H]+H+;214.123:[C13H15N2O-H]+;225.1494:[C15H18N2-H]+;231.1492:[C14H18N2O]+H+;232.1523:[C14H18N2O+H]+H+ UHFFFAOYSA IQIHVBWEZDWFGF 426.5633976321719 84.0813_25.8;91.0544_915.8;92.0576_108.2;117.0572_21.2;118.0656_582.8;119.068_58.3;120.0802_108.2;121.0642_18.7;125.0973_23.3;130.064_20.4;136.0756_28.7;144.0814_25.8;153.1007_20.8;167.1066_17.9;168.0795_18.7;171.0996_45.8;175.0878_22.5;186.1276_20.8;188.0931_17.1;188.1432_74.9;193.1208_25.4;203.1545_154.0;214.123_17.9;225.1494_23.3;231.1492_999.0;232.1523_141.5 26 53 632 632_CNP0369291 0.015471641314050969 0.8714336691859004 InChI=1S/C15H18N2O2/c1-4-5-12-9(2)16-14-7-6-11(17-10(3)18)8-13(14)15(12)19/h6-8H,4-5H2,1-3H3,(H,16,19)(H,17,18) 1101.0;1058.0;1001.0;1396.0;1113.0;1213.0;1365.0;1465.0;2241.0;2341.0;1013.0;1672.0;2167.0;1977.0;1201.0;1101.0;1265.0;1101.0;960.0;853.0;1148.0;1044.0;1409.0;1936.0;708.0;613.0;1103.0;696.0;796.0 2 84.0813:[C]([C])[c]c([C])[n];92.0576:[c]1[c][c][c][c]c1[n];95.0505:[C]([C])c([c][C])c=O;95.0851:[C]([C])[C]c([c][C])[c];117.0572:[c]1[c]c([c][c][c]1)N=[C][C];118.0656:[c]1[c]c([c][c][c]1)N=[C][C];119.068:[c]1[c][c][c][c]c1n[c][C];120.0802:[c]1[c][c][c][c]c1n[c][C];121.0642:[C]([C])[C]c([c][C])c([c])=O;125.0973:[C]([C])[C]c([c][C])c([c])=O;130.064:[c]1[c]c([c][c]c1[n])N=[C][C];136.0756:[C]([C])c1c([C])n[c][c]c1=O;144.0814:[C]([C])[C]c1c([C])nc([c])[c][c]1;152.0622:C([C])(=N[c][c]c([c][n])c=O)[O];170.0962:[C]([C])[C][c]c([C])nc1[c][c][c][c][c]1;171.0996:[C]([C])[C][c]c([C])nc1[c][c][c][c][c]1;174.0552:[c]1[c]c([c]c([c]1)c([c])=O)N=C([C])[O];174.1279:[C]([C])[C][c]c([C])nc1[c][c][c][c][c]1;175.0878:[c]1[c]c([c][c]c1n[c][C])N=C([C])[O];183.062:[C]([C])c1c([C])nc2[c][c][c][c]c2c1=O;186.1276:[C]([C])[C]c1c([C])nc2[c][c][c][c]c2[c]1;188.0931:[c]1[c]c([c][c]c1nc([C])[c])N=C([C])[O];188.1432:[C]([C])[C][c]c([C])nc1[c][c]c([c][c]1)[N];193.1208:[C]([C])[C][c]c([c][c]c([c])N=C([C])[O])=O;198.0877:[c]1[c]c([c]c2c1nc([C])[c]c2=O)N=[C][C];214.123:[C]([C])[C]c1c([C])nc2[c][c]c([c]c2c1=O)[N];225.1494:[C]([C])[C]c1c([C])nc2[c][c]c([c]c2[c]1)N=[C][C];231.1492:[C]([C])[C][c]c([C])nc1[c][c]c([c][c]1)N=C([C])[O];232.1523:[C]([C])[C][c]c([C])nc1[c][c]c([c][c]1)N=C([C])[O] 258.136827816 CNP0361761 C15H18N2O2 84.0813:[C5H8N+H]+H+;92.0576:[C6H4N+H]+H+;95.0505:[C6H7O]+;95.0851:[C7H10]+H+;117.0572:[C8H5N+H]+H+;118.0656:[C8H5N+2H]+H+;119.068:[C8H7N+H]+H+;120.0802:[C8H7N+2H]+H+;121.0642:[C8H10O-H]+;125.0973:[C8H10O+2H]+H+;130.064:[C8H6N2]+;136.0756:[C8H8NO+H]+H+;144.0814:[C10H12N-2H]+;152.0622:[C7H6N2O2+H]+H+;170.0962:[C12H14N-2H]+;171.0996:[C12H14N-H]+;174.0552:[C10H7NO2]+H+;174.1279:[C12H14N+H]+H+;175.0878:[C10H11N2O]+;183.062:[C12H11NO-2H]+;186.1276:[C13H14N+H]+H+;188.0931:[C11H11N2O]+H+;188.1432:[C12H14N2+H]+H+;193.1208:[C11H13NO2+H]+H+;198.0877:[C12H9N2O]+H+;214.123:[C13H14N2O]+;225.1494:[C15H17N2]+;231.1492:[C14H18N2O]+H+;232.1523:[C14H18N2O+H]+H+ UHFFFAOYSA RIIBSOMEXJQUII 422.4410525476763 84.0813_25.8;92.0576_108.2;95.0505_20.4;95.0851_22.1;117.0572_21.2;118.0656_582.8;119.068_58.3;120.0802_108.2;121.0642_18.7;125.0973_23.3;130.064_20.4;136.0756_28.7;144.0814_25.8;152.0622_18.7;170.0962_149.9;171.0996_45.8;174.0552_17.9;174.1279_28.7;175.0878_22.5;183.062_18.7;186.1276_20.8;188.0931_17.1;188.1432_74.9;193.1208_25.4;198.0877_18.7;214.123_17.9;225.1494_23.3;231.1492_999.0;232.1523_141.5 29 53 632 632_CNP0361761 0.015194230125667722 0.8594233721641585 InChI=1S/C15H18N2O2/c1-10(2)9-16-13-8-6-5-7-12(13)14(18)17(11(3)4)15(16)19/h5-8,11H,1,9H2,2-4H3 1553.0;1453.0;1553.0;1058.0;1015.0;2077.0;1977.0;1877.0;1877.0;958.0;1001.0;1834.0;753.0;1529.0;710.0;1396.0;1001.0;1201.0;958.0;710.0;1553.0;915.0;1934.0;1148.0;1058.0;1586.0;610.0;710.0 2 84.0813:C(=[C])([C])[C]n[c];90.046:[c]1[c][c]c([c][c]1)[c];91.0544:[c]1[c][c]c([c][c]1)[c];92.0576:[c]1[c][c][c]c([c]1)[n];110.0474:C(=[C])([C])[C]nc([n])=O;117.0572:[c]([c])c([c])n[C]C(=[C])[C];118.0656:[c]([c])c([c])n[C]C(=[C])[C];119.068:[c]([c])c([c])n[C]C(=[C])[C];120.0802:[c]([c])c([c])n[C]C(=[C])[C];128.0639:[C]([C])([C])n(c=O)c([n])=O;130.064:[c]1[c][c][c]c([c]1)n[C][C]=[C];136.0756:[c]([c])[c][c]c(n[C]([C])[C])=O;144.0814:[c]1[c][c][c]c([c]1)n[C]C(=[C])[C];152.0622:[C]([C])([C])n1c([c][c]nc1=O)=O;153.1007:C(=[C])([C])[C]nc(n[C]([C])[C])=O;167.1066:C(=[C])([C])[C]nc(n([C]([C])[C])[c])=O;168.0795:[C](=[C])[C]nc(n([C]([C])[C])c=O)=O;170.0962:[C](=[C])[C]nc(n([C]([C])[C])c=O)=O;174.0552:[c]1[c][c]c([c][c]1)c(n([C][C])c=O)=O;175.0878:[c]1[c][c]c(c([c]1)n[C]C(=[C])[C])c=O;183.062:[c]1[c][c]c(c([c]1)n([C]C(=[C])[C])c=O)[c];188.0931:[c]1[c][c]c(c([c]1)n[C]C(=[C])[C])c([n])=O;193.1208:C(=[C])([C])[C]n[c]c([c])c(n[C]([C])[C])=O;198.0877:[c]1[c][c]c2c([c]1)n([C]C(=[C])[C])c(n[c]2)=O;214.123:[c]1[c][c]c(c([c]1)n[C][C]=[C])c(n[C]([C])[C])=O;225.1494:[c]1[c][c]c2c([c]1)n([C]C(=[C])[C])[c]n([C]([C])[C])[c]2;231.1492:[c]1[c][c]c(c([c]1)n[C]C(=[C])[C])c(n[C]([C])[C])=O;232.1523:[c]1[c][c]c(c([c]1)n[C]C(=[C])[C])c(n[C]([C])[C])=O 258.136827816 CNP0123952 C15H18N2O2 84.0813:[C5H7N+2H]+H+;90.046:[C7H4+H]+H+;91.0544:[C7H4+2H]+H+;92.0576:[C6H4N+H]+H+;110.0474:[C5H7N2O-H]+;117.0572:[C8H9N-2H]+;118.0656:[C8H9N-H]+;119.068:[C8H9N]+;120.0802:[C8H9N]+H+;128.0639:[C5H7N2O2]+H+;130.064:[C9H8N]+;136.0756:[C8H9NO]+H+;144.0814:[C10H11N-H]+;152.0622:[C7H7N2O2]+H+;153.1007:[C8H14N2O-H]+;167.1066:[C9H14N2O]+H+;168.0795:[C8H11N2O2]+H+;170.0962:[C8H11N2O2+2H]+H+;174.0552:[C10H8NO2]+;175.0878:[C11H11NO+H]+H+;183.062:[C12H11NO-2H]+;188.0931:[C11H11N2O]+H+;193.1208:[C11H15N2O+H]+H+;198.0877:[C12H11N2O-H]+;214.123:[C13H15N2O-H]+;225.1494:[C15H18N2-H]+;231.1492:[C14H18N2O]+H+;232.1523:[C14H18N2O+H]+H+ UHFFFAOYSA UBMVJNAMSQAKEI 416.6188738843081 84.0813_25.8;90.046_16.7;91.0544_915.8;92.0576_108.2;110.0474_38.7;117.0572_21.2;118.0656_582.8;119.068_58.3;120.0802_108.2;128.0639_23.3;130.064_20.4;136.0756_28.7;144.0814_25.8;152.0622_18.7;153.1007_20.8;167.1066_17.9;168.0795_18.7;170.0962_149.9;174.0552_17.9;175.0878_22.5;183.062_18.7;188.0931_17.1;193.1208_25.4;198.0877_18.7;214.123_17.9;225.1494_23.3;231.1492_999.0;232.1523_141.5 28 53 632 632_CNP0123952 0.014911412334472327 0.857040977472282 InChI=1S/C15H18N2O2/c1-17-7-9(8-18)5-11-10-3-2-4-12(16)15(10)14(19)6-13(11)17/h2-5,11,13,18H,6-8,16H2,1H3 1392.0;1592.0;696.0;1406.0;1439.0;1439.0;1256.0;1156.0;1877.0;1044.0;1596.0;1396.0;1001.0;2020.0;1596.0;1496.0;1729.0;1058.0;1001.0;1044.0;653.0;1244.0;1324.0;958.0;753.0;1103.0;696.0;796.0 2 84.0813:[C]([C])([C])N([C])[C];86.0967:[C]([C])([C])N([C])[C];92.0576:[c]1[c][c]c([c][c]1)[N];95.0505:C(=[C][C][C])([C])[C][O];117.0572:[c]1[c][c]c(c([c]1)[C][C])[N];118.0656:[c]1[c][c]c(c([c]1)[C][C])[N];119.068:C1(=[C][C][C]([C])N([C])[C]1)[C];120.0802:C1(=[C][C][C]([C])N([C])[C]1)[C];121.0642:[c]([c])[c][C][C]=C([C])[C][O];136.0756:[C]1=[C][C][C]([C][C]=O)N([C])[C]1;141.052:[c]1[c][c]c(c2c1[C][C][C][C]2)[N];144.0814:[c]1[c][c]c(c2c1[C][C][C][C]2)[N];152.0622:C1(=[C][C][C]([C][C]=O)[N][C]1)[C][O];153.1007:c([c])([c]C([C][C]N([C])[C])=O)[N];170.0962:[c]1[c][c]c(c2c1[C][C]([C][C]2)[N][C])[N];171.0996:[c]1[c][c]c(c2c1[C][C]([C][C]2)[N][C])[N];174.0552:C1(=[C][C]2[c][c]C([C][C]2[N][C]1)=O)[C][O];175.0878:[c]1[c][c]c(c2c1[C][C]([C]C2=O)[N])[N];183.062:[c]1[c][c]c(c2c1[C]([C]=[C])[C][C]C2=O)[N];186.1276:[c]1[c][c]c([c]c1[C]2[C]=[C][C]N([C])[C]2)[N];188.0931:[c]1[c][c]c(c2c1[C][C]([C]C2=O)[N][C])[N];188.1432:[c]1[c][c]c([c]c1[C]2[C]=[C][C]N([C])[C]2)[N];193.1208:C1(=[C][C]2[c][c]C([C][C]2N([C])[C]1)=O)[C][O];198.0877:[c]1[c][c]c(c2c1[C]([C]=[C][C])[C][C]C2=O)[N];214.123:[c]1[c][c]c(c2c1[C]3[C]=[C][C][N][C]3[C]C2=O)[N];225.1494:[c]1[c][c]c(c2c1[C]3[C]=C([C]N([C])[C]3[C][C]2)[C])[N];231.1492:[c]1[c][c]c([c]c1[C]2[C]=C([C]N([C])[C]2[C])[C][O])[N];232.1523:[c]1[c][c]c([c]c1[C]2[C]=C([C]N([C])[C]2[C])[C][O])[N] 258.136827816 CNP0304426 C15H18N2O2 84.0813:[C5H9N]+H+;86.0967:[C5H9N+2H]+H+;92.0576:[C6H5N]+H+;95.0505:[C6H8O-H]+;117.0572:[C8H7N]+;118.0656:[C8H7N]+H+;119.068:[C8H11N-2H]+;120.0802:[C8H11N-H]+;121.0642:[C8H9O]+;136.0756:[C8H10NO]+;141.052:[C10H9N-2H]+;144.0814:[C10H9N]+H+;152.0622:[C8H10NO2]+;153.1007:[C8H11N2O+H]+H+;170.0962:[C11H12N2-2H]+;171.0996:[C11H12N2-H]+;174.0552:[C10H10NO2-2H]+;175.0878:[C10H9N2O+H]+H+;183.062:[C12H8NO]+H+;186.1276:[C12H13N2]+H+;188.0931:[C11H12N2O]+;188.1432:[C12H13N2+2H]+H+;193.1208:[C11H13NO2+H]+H+;198.0877:[C13H12NO]+;214.123:[C13H12N2O+H]+H+;225.1494:[C15H17N2]+;231.1492:[C14H18N2O]+H+;232.1523:[C14H18N2O+H]+H+ UHFFFAOYSA ISHNFFHHZDXTGW 415.4639709274823 84.0813_25.8;86.0967_54.1;92.0576_108.2;95.0505_20.4;117.0572_21.2;118.0656_582.8;119.068_58.3;120.0802_108.2;121.0642_18.7;136.0756_28.7;141.052_25.4;144.0814_25.8;152.0622_18.7;153.1007_20.8;170.0962_149.9;171.0996_45.8;174.0552_17.9;175.0878_22.5;183.062_18.7;186.1276_20.8;188.0931_17.1;188.1432_74.9;193.1208_25.4;198.0877_18.7;214.123_17.9;225.1494_23.3;231.1492_999.0;232.1523_141.5 28 53 632 632_CNP0304426 0.015253882394986838 0.8203745728403193 InChI=1S/C15H18N2O2/c1-8(2)13-14-10(7-12(17-13)15(18)19)9-5-3-4-6-11(9)16-14/h3-6,8,12-13,16-17H,7H2,1-2H3,(H,18,19) 1044.0;1244.0;653.0;2184.0;2184.0;1225.0;1244.0;2141.0;796.0;2020.0;1773.0;1673.0;2241.0;796.0;696.0;1001.0;1101.0;1573.0;1835.0;1785.0;796.0;696.0;653.0;1877.0;1977.0;1113.0;653.0;1496.0;753.0;1934.0;708.0;1584.0;1103.0;1639.0;2167.0 2 84.0813:[C]([C])([C])[C][N][C];86.0967:[C]([C])([C])[C][N][C];88.0463:[C]([C])(C(=O)[O])[N];90.046:[c]([c][c][c][c][C])[c];91.0544:[c]([c][c][c][c][C])[c];92.0576:[c]1[c][c][c]c([c]1)[n];103.0543:[C]([C])(C(=O)[O])[N][C];110.0474:[c]([c])[c][C][C]C(=O)[O];117.0572:[c]1[c][c]c2[c][c]nc2[c]1;118.0656:[c]([c])c1c([c])c([C])[c]n1;119.068:[C]([C])([C])[C]1[c][c][C][C][N]1;120.0802:[C]([C])([C])[C]1[c][c][C][C][N]1;125.0973:[C]([C])([C])[C]([c]n[c][c])[N];128.0639:[C]([C])([C])[C][N][C]C(=O)[O];130.064:[c]1[c][c]c2c([C])[c]nc2[c]1;141.052:[c]1[c][c]c2c([C][C])[c]nc2[c]1;144.0814:[c]1[c][c]c2c([C])c([C])nc2[c]1;152.0622:[C]([C])[C]1[c][c][C][C](C(=O)[O])[N]1;153.1007:[C]([C])([C])[C][c][c][C][C]C(=O)[O];167.1066:[C]([C])([C])[C]1c([c][C][C]([C]=O)[N]1)[n];168.0795:[c]1[c][c]c2c3[C][C][N][C]c3nc2[c]1;170.0962:[c]1[c][c]c2c3[C][C][N][C]c3nc2[c]1;171.0996:[c]1[c][c]c2[c]c([C][C]([C])[C])nc2[c]1;174.0552:[c]([c])c1c([c])c([C][C]C(=O)[O])[c]n1;174.1279:[c]([c])c1c([c])c([C])c([C][C]([C])[C])n1;183.062:[c]1[c][c]c2c([C][C]([C]=O)[N])[c]nc2[c]1;186.1276:[c]1[c][c]c2[c]c([C]([C]([C])[C])[N])nc2[c]1;188.0931:[c]1[c][c]c2c([C][C]([C][O])[N])[c]nc2[c]1;188.1432:[c]1[c][c]c2[c]c([C]([C]([C])[C])[N])nc2[c]1;193.1208:[C]([C])([C])[C]c1c([C][C]C(=O)[O])[c][c]n1;198.0877:[c]1[c][c]c2c3[C][C]([C]=O)[N][C]c3nc2[c]1;214.123:[c]([c])c1[c]c2[C][C]([C]=O)[N][C]([C]([C])[C])c2n1;225.1494:[c]1[c][c]c2c3[C][C]([C])[N][C]([C]([C])[C])c3nc2[c]1;231.1492:[c]1[c][c]c2[c]c([C]([C]([C])[C])[N][C][C][O])nc2[c]1;232.1523:[c]([c])c1c([c])c2[C][C]([C][O])[N][C]([C]([C])[C])c2n1 258.136827816 CNP0367426 C15H18N2O2 84.0813:[C5H9N]+H+;86.0967:[C5H9N+2H]+H+;88.0463:[C3H5NO2]+H+;90.046:[C7H6]+;91.0544:[C7H6]+H+;92.0576:[C6H5N]+H+;103.0543:[C4H6NO2+2H]+H+;110.0474:[C6H5O2]+H+;117.0572:[C8H5N+H]+H+;118.0656:[C8H6N+H]+H+;119.068:[C8H11N-2H]+;120.0802:[C8H11N-H]+;125.0973:[C7H11N2+H]+H+;128.0639:[C6H11NO2-H]+;130.064:[C9H7N]+H+;141.052:[C10H7N]+;144.0814:[C10H8N+H]+H+;152.0622:[C8H10NO2]+;153.1007:[C9H12O2]+H+;167.1066:[C9H12N2O+2H]+H+;168.0795:[C11H9N2-H]+;170.0962:[C11H9N2]+H+;171.0996:[C12H13N]+;174.0552:[C10H8NO2]+;174.1279:[C12H14N+H]+H+;183.062:[C11H8N2O-H]+;186.1276:[C12H14N2]+;188.0931:[C11H10N2O+H]+H+;188.1432:[C12H14N2+H]+H+;193.1208:[C11H13NO2+H]+H+;198.0877:[C12H9N2O]+H+;214.123:[C13H14N2O]+;225.1494:[C15H16N2]+H+;231.1492:[C14H16N2O+2H]+H+;232.1523:[C14H17N2O+2H]+H+ UHFFFAOYSA PQJWDNCGZBQHRJ 397.68935983133815 84.0813_25.8;86.0967_54.1;88.0463_17.5;90.046_16.7;91.0544_915.8;92.0576_108.2;103.0543_58.3;110.0474_38.7;117.0572_21.2;118.0656_582.8;119.068_58.3;120.0802_108.2;125.0973_23.3;128.0639_23.3;130.064_20.4;141.052_25.4;144.0814_25.8;152.0622_18.7;153.1007_20.8;167.1066_17.9;168.0795_18.7;170.0962_149.9;171.0996_45.8;174.0552_17.9;174.1279_28.7;183.062_18.7;186.1276_20.8;188.0931_17.1;188.1432_74.9;193.1208_25.4;198.0877_18.7;214.123_17.9;225.1494_23.3;231.1492_999.0;232.1523_141.5 35 53 632 632_CNP0367426 0.01527218433675192 0.814153185755295 InChI=1S/C15H18N2O2/c18-15-9-13-8-14(19-11-17(13)10-16-15)7-6-12-4-2-1-3-5-12/h1-7,13-14H,8-11H2,(H,16,18) 612.0;612.0;712.0;1013.0;348.0;448.0;2132.0;1068.0;1725.0;1877.0;708.0;808.0;1201.0;808.0;1366.0;1113.0;1168.0;612.0;712.0;1318.0;1518.0;1418.0;1318.0;1584.0;1518.0;2142.0;1783.0;753.0;1080.0;1061.0;2144.0 2 90.046:[c]1[c][c][c]c([c]1)[C];91.0544:[c]1[c][c][c]c([c]1)[C];92.0576:[c]1[c][c][c]c([c]1)[C];95.0505:[C]1([C])[C][C]=N[C][N]1;103.0543:[c]1[c][c][c]c([c]1)[C]=[C];105.0696:[c]1[c][c][c]c([c]1)[C]=[C];107.0854:[c]([c])c([c])[C]=[C][C][C];110.0474:[C]1[C][C]=N[C]N1[C][O];117.0572:C([C])(=N[C][N][C][O])[O];121.0642:[c]([c])c([c])[C]=[C][C]O[C];128.0639:[C]1[C]C(=N[C]N1[C][O])[O];130.064:[C]1[C]C(=N[C]N1[C][O])[O];136.0756:[C](=[C])[C]1[C][C]([C])N([C])[C]O1;144.0814:[C]1([C])[C]C(=N[C]N1[C][O])[O];152.0622:[C](=[C])[C]1[C][C]([C][C][O])[N][C]O1;153.1007:[C](=[C])[C][C][C]1[C]C(=N[C][N]1)[O];167.1066:[C](=[C])[C][C][C]1[C]C(=N[C]N1[C])[O];168.0795:[C]12[C][C]([C])O[C]N2[C]N=C([C]1)[O];170.0962:[C]12[C][C]([C])O[C]N2[C]N=C([C]1)[O];171.0996:[c]1[c][c][c]c([c]1)[C]=[C][C][C][C][N][C];174.1279:[c]1[c][c][c]c([c]1)[C]=[C][C][C][C][N][C];175.0878:[c]1[c][c][c]c([c]1)[C]=[C][C]([C][C][N])[O];186.1276:[c]1[c][c][c]c([c]1)[C]=[C][C][C][C]([C])[N][C];188.0931:[C](=[C][c][c])[C]1[C][C]2[C][C]=N[C]N2[C]O1;188.1432:[c]1[c][c][c]c([c]1)[C]=[C][C][C][C]([C])[N][C];193.1208:[C](=[C][c][c])[C]1[C][C]([C][C][O])N([C])[C]O1;198.0877:[c]1[c][c][c]c([c]1)[C]=[C][C][C][C]([C][C][O])[N];214.123:[c]1[c][c][c]c([c]1)[C]=[C][C]2[C][C]([C])N([C])[C]O2;225.1494:[c]1[c][c][c]c([c]1)[C]=[C][C][C][C]2[C][C]=N[C]N2[C];231.1492:[c]1[c][c][c]c([c]1)[C]=[C][C]2[C][C]([C])N([C][N])[C]O2;232.1523:[c]([c])c([c][c])[C]=[C][C][C][C]1[C]C(=N[C]N1[C])[O] 258.136827816 CNP0119184 C15H18N2O2 90.046:[C7H6]+;91.0544:[C7H6]+H+;92.0576:[C7H6+H]+H+;95.0505:[C5H6N2]+H+;103.0543:[C8H7]+;105.0696:[C8H7+H]+H+;107.0854:[C8H8+2H]+H+;110.0474:[C5H5N2O]+H+;117.0572:[C4H7N2O2+H]+H+;121.0642:[C8H8O]+H+;128.0639:[C5H8N2O2]+;130.064:[C5H8N2O2+H]+H+;136.0756:[C8H12NO-2H]+;144.0814:[C6H10N2O2+H]+H+;152.0622:[C8H11NO2-H]+;153.1007:[C8H11N2O+H]+H+;167.1066:[C9H13N2O+H]+H+;168.0795:[C8H12N2O2]+;170.0962:[C8H12N2O2+H]+H+;171.0996:[C12H13N]+;174.1279:[C12H13N+2H]+H+;175.0878:[C11H11NO+H]+H+;186.1276:[C13H15N]+H+;188.0931:[C11H12N2O]+;188.1432:[C13H15N+2H]+H+;193.1208:[C11H14NO2]+H+;198.0877:[C13H14NO-2H]+;214.123:[C14H17NO-H]+;225.1494:[C15H17N2]+;231.1492:[C14H17N2O+H]+H+;232.1523:[C14H17N2O+2H]+H+ UHFFFAOYSA ZDZYRRWSDFKCRU 394.67344548072623 90.046_16.7;91.0544_915.8;92.0576_108.2;95.0505_20.4;103.0543_58.3;105.0696_40.0;107.0854_18.3;110.0474_38.7;117.0572_21.2;121.0642_18.7;128.0639_23.3;130.064_20.4;136.0756_28.7;144.0814_25.8;152.0622_18.7;153.1007_20.8;167.1066_17.9;168.0795_18.7;170.0962_149.9;171.0996_45.8;174.1279_28.7;175.0878_22.5;186.1276_20.8;188.0931_17.1;188.1432_74.9;193.1208_25.4;198.0877_18.7;214.123_17.9;225.1494_23.3;231.1492_999.0;232.1523_141.5 31 53 632 632_CNP0119184 0.014790276958395385 0.8051315308987316 InChI=1S/C15H18N2O2/c1-15(2)13-10(8-12(17-15)14(18)19-3)9-6-4-5-7-11(9)16-13/h4-7,12,16-17H,8H2,1-3H3 1044.0;1144.0;653.0;2184.0;2184.0;1225.0;2241.0;2141.0;753.0;2141.0;796.0;1877.0;1877.0;1877.0;1673.0;796.0;696.0;1585.0;1101.0;1101.0;1573.0;1785.0;1968.0;1573.0;753.0;653.0;1977.0;1584.0;1113.0;653.0;1584.0;753.0;1934.0;1596.0;908.0;1639.0;2167.0 2 84.0813:[C]([C])[N][C]([C])[C];86.0967:[C]([C])[N][C]([C])[C];88.0463:C([C][N])(=O)O[C];90.046:[c]([c][c][c][c][C])[c];91.0544:[c]([c][c][c][c][C])[c];92.0576:[c]1[c][c][c]c([c]1)[n];95.0505:C([C])([C])([c]n[c])[N];99.0433:[c][C][C]C(=O)O[C];103.0543:[C]([C])(C(=O)O[C])[N];110.0474:[c]([C][C]C(=O)O[C])[c];117.0572:[c]1[c][c]c2[c][c]nc2[c]1;118.0656:[c]1[c]c([c])nc1[C]([C])[C];119.068:[c]1[c]c([c])nc1[C]([C])[C];120.0802:c1([C])[c][c]nc1[C]([C])[C];125.0973:[c]1[C][C][N]C([C])([C])c1[n];128.0639:C([C][N][C]([C])[C])(=O)O[C];130.064:[c]1[c][c]c2c([C])[c]nc2[c]1;136.0756:[c]1[C][C]([C]=O)[N]C([C])([C])[c]1;141.052:[c]1[c][c]c2c([C][C])[c]nc2[c]1;144.0814:[c]1[c][c]c2c([C][C])[c]nc2[c]1;152.0622:[c]1[C][C](C(=O)O[C])[N][C]([C])[c]1;153.1007:[c]1[C][C]([C]=O)[N]C([C])([C])c1[n];167.1066:[c]1[C][C]([C]O[C])[N]C([C])([C])c1[n];168.0795:[c]1[C][C](C(=O)O[C])[N][C]([C])c1[n];170.0962:[c]1[c][c]c2c([C])c([C]([C])[C])nc2[c]1;171.0996:[c]1[c][c]c2c([C])c([C]([C])[C])nc2[c]1;174.0552:[c]([c])c1[c]c([C][C]C(=O)O[C])[c]n1;175.0878:c12[C][C]([C]=O)[N]C([C])([C])c1n[c][c]2;183.062:[c]1[c][c]c2c([C][C]([C]=O)[N])[c]nc2[c]1;186.1276:[c]1[c][c]c2c([C])c(C([C])([C])[N])nc2[c]1;188.0931:c1([c])c2[C][C]([C]=O)[N]C([C])([C])c2n[c]1;188.1432:[c]1[c][c]c2c([C])c(C([C])([C])[N])nc2[c]1;193.1208:c1([C][C]C(=O)O[C])[c][c]nc1[C]([C])[C];198.0877:[c]1[c][c]c2c([C][C]([C]O[C])[N])[c]nc2[c]1;214.123:[c]1[c][c]c2c3[C][C]([C]=O)[N][C]([C])c3nc2[c]1;231.1492:[c]1[c][c]c2[c]c(C([C])([C])[N][C][C]O[C])nc2[c]1;232.1523:[c]([c])c1c([c])c2[C][C]([C]O[C])[N]C([C])([C])c2n1 258.136827816 CNP0373609 C15H18N2O2 84.0813:[C5H10N]+;86.0967:[C5H10N+H]+H+;88.0463:[C3H5NO2]+H+;90.046:[C7H6]+;91.0544:[C7H6]+H+;92.0576:[C6H5N]+H+;95.0505:[C5H8N2-H]+;99.0433:[C5H6O2]+H+;103.0543:[C4H7NO2+H]+H+;110.0474:[C6H6O2]+;117.0572:[C8H5N+H]+H+;118.0656:[C8H8N]+;119.068:[C8H8N]+H+;120.0802:[C8H9N]+H+;125.0973:[C7H11N2+H]+H+;128.0639:[C6H11NO2-H]+;130.064:[C9H7N]+H+;136.0756:[C8H9NO]+H+;141.052:[C10H8N-H]+;144.0814:[C10H8N+H]+H+;152.0622:[C8H10NO2]+;153.1007:[C8H10N2O+2H]+H+;167.1066:[C9H14N2O]+H+;168.0795:[C8H11N2O2]+H+;170.0962:[C12H13N-H]+;171.0996:[C12H13N]+;174.0552:[C10H9NO2-H]+;175.0878:[C10H10N2O]+H+;183.062:[C11H8N2O-H]+;186.1276:[C12H14N2]+;188.0931:[C11H11N2O]+H+;188.1432:[C12H14N2+H]+H+;193.1208:[C11H13NO2+H]+H+;198.0877:[C12H12N2O-2H]+;214.123:[C13H11N2O+2H]+H+;231.1492:[C14H16N2O+2H]+H+;232.1523:[C14H17N2O+2H]+H+ UHFFFAOYSA BCECOYNVQCXLBN 390.3000576853144 84.0813_25.8;86.0967_54.1;88.0463_17.5;90.046_16.7;91.0544_915.8;92.0576_108.2;95.0505_20.4;99.0433_19.1;103.0543_58.3;110.0474_38.7;117.0572_21.2;118.0656_582.8;119.068_58.3;120.0802_108.2;125.0973_23.3;128.0639_23.3;130.064_20.4;136.0756_28.7;141.052_25.4;144.0814_25.8;152.0622_18.7;153.1007_20.8;167.1066_17.9;168.0795_18.7;170.0962_149.9;171.0996_45.8;174.0552_17.9;175.0878_22.5;183.062_18.7;186.1276_20.8;188.0931_17.1;188.1432_74.9;193.1208_25.4;198.0877_18.7;214.123_17.9;231.1492_999.0;232.1523_141.5 37 53 632 632_CNP0373609 0.015123870563072144 0.7949472274936266 InChI=1S/C15H18N2O2/c1-19-10-15(18)17(13-4-5-13)9-11-2-3-12-6-7-16-14(12)8-11/h2-3,6-8,13,16H,4-5,9-10H2,1H3 1729.0;610.0;810.0;1630.0;1224.0;753.0;1730.0;348.0;448.0;1629.0;1529.0;305.0;305.0;1572.0;1530.0;1529.0;1731.0;1101.0;1001.0;1730.0;853.0;865.0;305.0;865.0;1224.0;1056.0;348.0;1639.0;2167.0 2 84.0813:[C]1[C][C]1[N][C][c];88.0463:C([C]O[C])([N])=O;90.046:C([C]O[C])([N])=O;91.0544:[c]1[c]c([c][c][c]1)[C];92.0576:[c]1[c]c([c])c([c])n1;103.0543:C([C]O[C])([N][C])=O;105.0696:[c]1[c]c([c][c]c1[c])[C];117.0572:[c]1[c][c][c]c2c1[c][c]n2;118.0656:[c]1[c][c][c]c2c1[c][c]n2;119.068:[c]1[c]c([c])c([c][c][C])n1;120.0802:[c][c]c([c])[C][N][C]1[C][C]1;128.0639:[C]1[C][C]1[N]C([C]O[C])=O;130.064:[c]1[c]c([c]c2c1[c][c]n2)[C];136.0756:[C]1[C][C]1N([C]c([c])[c])[C]=O;144.0814:[c]1[c]c([c][c][c]1)[C][N][C]2[C][C]2;152.0622:[c][c]c([c])[C][N]C([C]O[C])=O;168.0795:[c]1[c]c([c][c]c1[c][c])[C][N][C]2[C][C]2;170.0962:[c]1[c]c([c]c2c1[c][c]n2)[C][N][C][C];171.0996:[c]1[c]c([c]c2c1[c][c]n2)[C][N][C][C];174.0552:[c]1[c]c([c][c][c]1)[C][N]C([C]O[C])=O;175.0878:[c]1[c]c([c]c2c1[c][c]n2)[C][N][C]=O;183.062:[c]1[c]c([c]c2c1[c][c]n2)[C][N]C([C])=O;186.1276:[c]1[c]c([c]c2c1[c][c]n2)[C][N][C]3[C][C]3;188.0931:[c]1[c]c([c]c2c1[c][c]n2)[C][N]C([C])=O;193.1208:[c][c]c([c])[C]N([C]1[C][C]1)C([C]O[C])=O;198.0877:[c]1[c]c([c]c2c1[c][c]n2)[C]N([C])C([C])=O;214.123:[c]1[c]c([c]c2c1[c][c]n2)[C]N([C]3[C][C]3)[C]=O;231.1492:[c]1[c]c([c]c2c1[c][c]n2)[C]N([C][C])[C][C]O[C];232.1523:[C]1[C][C]1N([C][c][c]c2c([c])[c][c]n2)[C][C]O[C] 258.136827816 CNP0124157 C15H18N2O2 84.0813:[C5H7N+2H]+H+;88.0463:[C3H5NO2]+H+;90.046:[C3H5NO2+2H]+H+;91.0544:[C7H5+H]+H+;92.0576:[C6H5N]+H+;103.0543:[C4H7NO2+H]+H+;105.0696:[C8H6+2H]+H+;117.0572:[C8H6N]+H+;118.0656:[C8H6N+H]+H+;119.068:[C8H7N+H]+H+;120.0802:[C8H10N]+;128.0639:[C6H10NO2]+;130.064:[C9H8N]+;136.0756:[C8H9NO]+H+;144.0814:[C10H10N]+;152.0622:[C8H10NO2]+;168.0795:[C12H12N-2H]+;170.0962:[C11H11N2-H]+;171.0996:[C11H11N2]+;174.0552:[C10H10NO2-2H]+;175.0878:[C10H8N2O+2H]+H+;183.062:[C11H9N2O-2H]+;186.1276:[C12H13N2]+H+;188.0931:[C11H9N2O+2H]+H+;193.1208:[C11H15NO2]+;198.0877:[C12H10N2O]+;214.123:[C13H13N2O]+H+;231.1492:[C14H16N2O+2H]+H+;232.1523:[C14H17N2O+2H]+H+ UHFFFAOYSA SSHHSFSKEDGXRH 385.3630578859646 84.0813_25.8;88.0463_17.5;90.046_16.7;91.0544_915.8;92.0576_108.2;103.0543_58.3;105.0696_40.0;117.0572_21.2;118.0656_582.8;119.068_58.3;120.0802_108.2;128.0639_23.3;130.064_20.4;136.0756_28.7;144.0814_25.8;152.0622_18.7;168.0795_18.7;170.0962_149.9;171.0996_45.8;174.0552_17.9;175.0878_22.5;183.062_18.7;186.1276_20.8;188.0931_17.1;193.1208_25.4;198.0877_18.7;214.123_17.9;231.1492_999.0;232.1523_141.5 29 53 632 632_CNP0124157 0.014760635137218907 0.7805218627559956 InChI=1S/C15H18N2O2/c18-14-10-17(5-6-19-11-14)9-12-7-13-3-1-2-4-15(13)16-8-12/h1-4,7-8,14,18H,5-6,9-11H2 2032.0;653.0;1070.0;1170.0;1325.0;1890.0;710.0;958.0;1158.0;1990.0;1224.0;1324.0;1729.0;1531.0;448.0;1684.0;405.0;405.0;2090.0;1685.0;1785.0;1325.0;653.0;653.0;1877.0;765.0;1584.0;2132.0;2144.0;2091.0;653.0;1080.0;2044.0;2144.0 2 84.0813:[C][C]N([C][c])[C];88.0463:[C]([C])([C]O[C])[O];90.046:[C]([C][N])([C][O])[O];91.0544:[C]([C][N])([C][O])[O];92.0576:[c]1[c][c][c]c([c]1)[n];95.0505:[C][C][N][C][c][c][n];101.0588:[C]([C])O[C][C]([C])[O];103.0543:[C]([C][N])([C]O[C])[O];105.0696:[C]([C][N])([C]O[C])[O];110.0474:[C]([C][N][C][c][c][n])[O];117.0572:[c]1[c][c]c([c])c([c]1)n[c];118.0656:[c]1[c][c]c([c])c([c]1)n[c];119.068:[c]([c])c1[c][c]c([c]n1)[C];128.0639:[c]1[c][c]c([c]c([c])[C])[c][c]1;130.064:[c]1[c][c]c2[c][c][c]nc2[c]1;136.0756:[C]1[C]N([C][c][c])[C][C][C]O1;141.052:[c]1[c][c]c2[c]c([c]nc2[c]1)[C];144.0814:[c]1[c][c]c2[c]c([c]nc2[c]1)[C];152.0622:c([c])([c][n])[C][N][C][C]([C][O])[O];153.1007:[C]1[C]N([C][c][c][n])[C][C][C]O1;167.1066:[C]1[C]N([C]c([c])[c][n])[C][C][C]O1;168.0795:[C]1[C]N([C][c][c][n])[C][C]([C]O1)[O];170.0962:[c]1[c][c]c2[c]c([c]nc2[c]1)[C][N][C];171.0996:[c]1[c][c]c2[c]c([c]nc2[c]1)[C][N][C];175.0878:[c]([c])c1[c][c]c([c]n1)[C][N][C][C][O];186.1276:[c]1[c][c]c2[c]c([c]nc2[c]1)[C][N][C][C];188.0931:[C]1[C]N([C]c2[c][c][c]n[c]2)[C][C][C]O1;188.1432:[c]([c])c1c([c])[c]c([c]n1)[C]N([C][C])[C];193.1208:[C][C]N([C]c1[c][c][c]n[c]1)[C][C]([C])[O];198.0877:[c]1[c][c]c([c]c([c])[C][N][C][C]([C])[O])[c][c]1;214.123:[c]1[c][c]c2[c]c([c]nc2[c]1)[C][N][C][C]O[C];225.1494:[c]1[c][c]c2[c]c([c]nc2[c]1)[C]N([C][C])[C][C][C];231.1492:[c]([c])c1c([c])[c]c([c]n1)[C]N([C][C])[C][C]([C])[O];232.1523:[c]([c])c1c([c])[c]c([c]n1)[C]N([C][C])[C][C]([C])[O] 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88.0463:C([C])([C])([C][O])[O];90.046:[c]1[c]c([c][c][c]1)[C];91.0544:[c]1[c]c([c][c][c]1)[C];92.0576:c1([C])[c]n[c]c1[c];95.0505:[c][c]c([c])[C][C][O];99.0433:[c][C][C]([C]([C])[O])[O];101.0588:[c][C][C]([C]([C])[O])[O];117.0572:[c]1[c][c][c]c2[c][c]nc12;118.0656:[c]1[c][c][c]c2[c][c]nc12;119.068:C([C]c1[c]nc([c])[c]1)#N;120.0802:[c]([c])c1c([c])c([C])[c]n1;121.0642:[c]1[c]c([c][c][c]1)[C][C][O];125.0973:c([c])([c])[C][C]C([C])([C])[O];130.064:[c]1[c][c][c]c2c([C])[c]nc12;136.0756:[c]1[c]c([c][c]c1[n])[C][C][O];141.052:[c]1[c]c([c]c2c([C])[c]nc12)[C];144.0814:[c]1[c]c([c]c2c([C])[c]nc12)[C];153.1007:[c][c]c([c])[C][C](C([C])([C])[O])[O];167.1066:[c]([c]c([c])[C][C](C([C])([C])[O])[O])[c];168.0795:[c]1[c]c([c]c2c([C]C#N)[c]nc12)[C];170.0962:[c]1[c]c([c]c2c([C]C#N)[c]nc12)[C];171.0996:[c]1[c]c([c]c2c([C]C#N)[c]nc12)[C];175.0878:[c]1[c]c([c]c2c([C])[c]nc12)[C][C][O];183.062:[c]1[c]c([c]c2c([C][C])[c]nc12)[C][C][O];188.0931:C([C]c1[c]nc([c])c1[c][c][C][C][O])#N;193.1208:[c]1[c]c([c][c]c1[n])[C][C](C([C])([C])[O])[O];198.0877:[c]1[c]c([c]c2c([C]C#N)[c]nc12)[C][C][O];214.123:[c]1[c]c([c]c2c([C])[c]nc12)[C][C]C([C])([C])[O];225.1494:[c]1[c]c([c]c2c([C]C#N)[c]nc12)[C][C][C]([C])[C];231.1492:[c]1[c]c([c]c(c([C][C])[c])[c]1)[C][C](C([C])([C])[O])[O];232.1523:[c]1[c]c([c]c(c([C][C])[c])[c]1)[C][C](C([C])([C])[O])[O] 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88.0463_17.5;90.046_16.7;91.0544_915.8;92.0576_108.2;95.0505_20.4;99.0433_19.1;101.0588_18.3;117.0572_21.2;118.0656_582.8;119.068_58.3;120.0802_108.2;121.0642_18.7;125.0973_23.3;130.064_20.4;136.0756_28.7;141.052_25.4;144.0814_25.8;153.1007_20.8;167.1066_17.9;168.0795_18.7;170.0962_149.9;171.0996_45.8;175.0878_22.5;183.062_18.7;188.0931_17.1;193.1208_25.4;198.0877_18.7;214.123_17.9;225.1494_23.3;231.1492_999.0;232.1523_141.5 31 53 632 632_CNP0073581 0.01443059144622998 0.772926842939435 InChI=1S/C15H18N2O2/c1-3-19-15(18)17-7-6-14-12(9-17)11-8-10(2)4-5-13(11)16-14/h4-5,8,16H,3,6-7,9H2,1-2H3 2035.0;610.0;1225.0;1225.0;1325.0;1530.0;753.0;2141.0;1244.0;1834.0;1529.0;1934.0;796.0;696.0;2068.0;1101.0;653.0;1325.0;1968.0;853.0;653.0;610.0;1684.0;1213.0;305.0;1213.0;2184.0;708.0;360.0;1596.0;2167.0 2 84.0813:[C][C]c([c][C])[n];88.0463:[C]([C])OC([N])=O;90.046:[c]1[c]c([C])[c][c][c]1;91.0544:[c]1[c]c([C])[c][c][c]1;92.0576:[c]1[c]c([C])[c][c][c]1;95.0505:[C]1[C]c([c][C][N]1)[n];103.0543:[C]([C])OC([N][C])=O;105.0696:[c][c]c([C])[c][c][c][C];117.0572:[c]1[c][c][c]c2[c][c]nc12;118.0656:[C][C]c1c([C])[c]c([c])n1;119.068:[C]1[C]c2c([C][N]1)[c][c]n2;120.0802:[C][C]c1c([C])[c]c([c])n1;128.0639:[C]([C])OC(N([C][C])[C])=O;130.064:[c]1[c]c([C])[c]c2[c][c]nc12;136.0756:[C]([C])O[C]N1[C][C][c][c][C]1;141.052:[c]1[c][c][c]c2[c]c([C][C])nc12;144.0814:[c]1[c]c([C])[c]c2c([C])[c]nc12;152.0622:[C]([C])OC(N1[C][C][c][c][C]1)=O;153.1007:[C]([C])O[C]N1[C][C]c([c][C]1)[n];168.0795:[c]1[c][c][c]c2c3[C][N][C][C]c3nc12;170.0962:[c]1[c][c][c]c2c3[C][N][C][C]c3nc12;171.0996:[c]1[c]c([C])[c]c2c([C])c([C][C])nc12;175.0878:[C]1[C]c2c([C]N1[C]=O)c([c])c([c])n2;183.062:[c]1[c]c([C])[c]c2c([C][N][C]=O)[c]nc12;186.1276:[c]1[c]c([C])[c]c2c3[C][N][C][C]c3nc12;188.0931:[c]1[c]c([C])[c]c2c([C][N][C]=O)[c]nc12;193.1208:[C]([C])OC(N([C])[C][c][c][c]c([C])[c])=O;198.0877:[c]1[c][c][c]c2c3[C]N([C][C]c3nc12)[C]=O;214.123:[c]1[c]c([C])[c]c2c3[C]N([C][C]c3nc12)[C]=O;231.1492:[C]([C])O[C][N][C]c1c2[c]c([C])[c][c]c2nc1[C];232.1523:[C]([C])O[C]N1[C][C]c2c([C]1)c([c][c][C])c([c])n2 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84.0813:[C]([C])=[C][C][N][C];90.046:[c]1[c][c]c([c][c]1)[C];91.0544:[c]1[c][c]c([c][c]1)[C];92.0576:[c]1[c][c][c]c([c]1)[N];119.068:[C]([C])=C1[C][C]([C][N])[N][C]1;125.0973:[C]([C])=C([C][C][C]O[C])[C];128.0639:[C]([C])([C]O[C])N([C])[C]=O;130.064:[C]([C]N([C])[C]=O)([N])O[C];136.0756:[c]1[c][c][c]c([c]1)[N][C]O[C];144.0814:[C]([C])([C]([N])O[C])N([C])[C]=O;152.0622:C1(=[C])[C][C]([C]O[C])N([C]1)[C]=O;153.1007:[C]([C])=C1[C][C]([C]([N])O[C])[N][C]1;167.1066:[C]([C])=C1[C][C]([C]([N])O[C])N([C]1)[C];168.0795:C1(=[C])[C][C]([C]([N])O[C])N([C]1)[C]=O;170.0962:C1(=[C])[C][C]([C]([N])O[C])N([C]1)[C]=O;175.0878:[c]1[c][c]c2c([c]1)[N][C][C]([C])[N]C2=O;183.062:[c]1[c][c]c([c][c]1)C(N2[C]C(=[C])[C][C]2)=O;186.1276:[C]([C])=C1[C][C]N([C]1)[C]c2[c][c][c][c][c]2;188.0931:[c]1[c][c]c2c([c]1)[N][C][C]([C])N([C])C2=O;193.1208:[c]1[c][c][c]c([c]1)[N][C]([C]([C])[N][C])O[C];198.0877:[C]([C])=C1[C][C]N([C]1)C(c2[c][c][c][c][c]2)=O;214.123:[C]([C])=C1[C][C]N([C]1)C(c2[c][c][c][c]c2[N])=O;231.1492:[C]([C])=C1[C][C]([C]([N]c2[c][c][c][c][c]2)O[C])[N][C]1;232.1523:[C]([C])=C1[C][C]([C]([N]c2[c][c][c][c][c]2)O[C])[N][C]1 258.136827816 CNP0110286 C15H18N2O2 84.0813:[C5H7N+2H]+H+;90.046:[C7H4+H]+H+;91.0544:[C7H4+2H]+H+;92.0576:[C6H5N]+H+;119.068:[C7H9N2-2H]+;125.0973:[C8H13O]+;128.0639:[C6H9NO2]+H+;130.064:[C5H8N2O2+H]+H+;136.0756:[C8H9NO]+H+;144.0814:[C6H10N2O2+H]+H+;152.0622:[C8H10NO2]+;153.1007:[C8H14N2O-H]+;167.1066:[C9H14N2O]+H+;168.0795:[C8H11N2O2]+H+;170.0962:[C8H11N2O2+2H]+H+;175.0878:[C10H8N2O+2H]+H+;183.062:[C12H10NO-H]+;186.1276:[C13H13N+2H]+H+;188.0931:[C11H10N2O+H]+H+;193.1208:[C11H14N2O+2H]+H+;198.0877:[C13H13NO-H]+;214.123:[C13H14N2O]+;231.1492:[C14H18N2O]+H+;232.1523:[C14H18N2O+H]+H+ UHFFFAOYSA GXZMUPRZQIWFJW 374.4711703434667 84.0813_25.8;90.046_16.7;91.0544_915.8;92.0576_108.2;119.068_58.3;125.0973_23.3;128.0639_23.3;130.064_20.4;136.0756_28.7;144.0814_25.8;152.0622_18.7;153.1007_20.8;167.1066_17.9;168.0795_18.7;170.0962_149.9;175.0878_22.5;183.062_18.7;186.1276_20.8;188.0931_17.1;193.1208_25.4;198.0877_18.7;214.123_17.9;231.1492_999.0;232.1523_141.5 24 53 632 632_CNP0110286 0.014868188523989053 0.769860081122941 InChI=1S/C15H18N2O2/c1-10(2)7-14-17-9-13(19-14)8-11-3-5-12(6-4-11)15(16)18/h3-6,9-10H,7-8H2,1-2H3,(H2,16,18) 1356.0;696.0;696.0;796.0;1773.0;1703.0;1903.0;1191.0;1091.0;1091.0;1191.0;1903.0;1574.0;1704.0;448.0;2299.0;2099.0;2779.0;2910.0;1456.0;2710.0;1324.0;1291.0;2710.0;1291.0;2810.0;796.0;1774.0;348.0;2329.0;1731.0;2167.0 2 84.0813:[C]([C])([C])[C][c][n];90.046:[c]1[c]c([c][c][c]1)[C];91.0544:[c]1[c]c([c][c][c]1)[C];92.0576:[c]1[c]c([c][c][c]1)[C];95.0505:[C]([C])([C])[C][c]o[c];103.0543:[c]1[c]c([c][c][c]1)[C][c];105.0696:[c]1[c]c([c][c][c]1)[C][c];117.0572:[c]1[c]c([c][c]c1[C][N])[C];118.0656:[c]1[c]c([c][c]c1[C][N])[C];119.068:[c]1[c]c([c][c]c1[C][N])[C];120.0802:[c]1[c]c([c][c]c1[C][N])[C];121.0642:[c]1[c]c([c][c][c]1)[C][c]o;125.0973:[C]([C])([C])[C][c]oc([C])[c];130.064:[c]1[c]c([c][c][c]1)[C][c][c][n];136.0756:[c]1[c]c([c][c]c1C([N])=O)[C];141.052:[c]1[c]c([c][c]c1[C][N])[C][c][c];144.0814:[c]1[c]c([c][c]c1[C][N])[C][c][c];152.0622:[c]([c][c][C][c]o)c([c])C([N])=O;171.0996:[c][c]c([c])[C][c][c]n[c][C][C]([C])[C];174.0552:[c]1[c]c([c][c]c1C([N])=O)[C]c([c])o;174.1279:[c][c]c([c])[C][c][c]n[c][C][C]([C])[C];175.0878:[C]([C])([C])[C]c1n[c]c([C]c([c])[c])o1;183.062:[c]1[c]c([c][c]c1[C][N])[C]c2[c]n[c]o2;186.1276:[c][c]c([c][c])[C][c][c]n[c][C][C]([C])[C];188.0931:[c]1[c]c([c][c]c1[C][N])[C]c2[c]n[c]o2;188.1432:[c][c]c([c][c])[C][c][c]n[c][C][C]([C])[C];198.0877:[c]1[c]c([c][c][c]1)[C]c2[c]nc([C][C][C])o2;203.1545:[c]1[c]c([c][c][c]1)[C]c([c])o[c][C][C]([C])[C];214.123:[c]1[c]c([c][c][c]1)[C]c2[c]nc([C][C]([C])[C])o2;225.1494:[c]1[c]c([c][c]c1[C][N])[C][c][c]n[c][C][C]([C])[C];231.1492:[c]1[c]c([c][c]c1[C]=O)[C]c([c])o[c][C][C]([C])[C];232.1523:[c]([c][c][C]c1[c]nc([C][C]([C])[C])o1)c([c])[C][N] 258.136827816 CNP0177330 C15H18N2O2 84.0813:[C5H9N]+H+;90.046:[C7H6]+;91.0544:[C7H6]+H+;92.0576:[C7H6+H]+H+;95.0505:[C6H9O-2H]+;103.0543:[C8H6]+H+;105.0696:[C8H6+2H]+H+;117.0572:[C8H8N-H]+;118.0656:[C8H8N]+;119.068:[C8H8N]+H+;120.0802:[C8H8N+H]+H+;121.0642:[C8H6O+2H]+H+;125.0973:[C8H12O]+H+;130.064:[C9H7N]+H+;136.0756:[C8H8NO+H]+H+;141.052:[C10H9N-2H]+;144.0814:[C10H9N]+H+;152.0622:[C8H7NO2+2H]+H+;171.0996:[C12H15N-2H]+;174.0552:[C10H9NO2-H]+;174.1279:[C12H15N]+H+;175.0878:[C11H14NO-H]+;183.062:[C11H9N2O-2H]+;186.1276:[C13H16N]+;188.0931:[C11H9N2O+2H]+H+;188.1432:[C13H16N+H]+H+;198.0877:[C13H13NO-H]+;203.1545:[C14H16O+2H]+H+;214.123:[C14H16NO]+;225.1494:[C15H18N2-H]+;231.1492:[C15H16O2+2H]+H+;232.1523:[C14H17N2O+2H]+H+ UHFFFAOYSA NMBKWDWGIFDCIO 373.201672696257 84.0813_25.8;90.046_16.7;91.0544_915.8;92.0576_108.2;95.0505_20.4;103.0543_58.3;105.0696_40.0;117.0572_21.2;118.0656_582.8;119.068_58.3;120.0802_108.2;121.0642_18.7;125.0973_23.3;130.064_20.4;136.0756_28.7;141.052_25.4;144.0814_25.8;152.0622_18.7;171.0996_45.8;174.0552_17.9;174.1279_28.7;175.0878_22.5;183.062_18.7;186.1276_20.8;188.0931_17.1;188.1432_74.9;198.0877_18.7;203.1545_154.0;214.123_17.9;225.1494_23.3;231.1492_999.0;232.1523_141.5 32 53 632 632_CNP0177330 0.014243415188400967 0.7590154563864362 InChI=1S/C15H18N2O2/c1-3-10(2)13-15(19)16-12(14(18)17-13)9-11-7-5-4-6-8-11/h4-10,13H,3H2,1-2H3,(H,16,19)(H,17,18) 961.0;1061.0;1509.0;612.0;612.0;712.0;2342.0;653.0;1466.0;961.0;1061.0;2342.0;1001.0;1170.0;1201.0;1278.0;1201.0;696.0;1172.0;2385.0;612.0;712.0;961.0;1509.0;708.0;1584.0;2142.0;1201.0;753.0;920.0;1061.0 2 84.0813:[C]([C])[C]([C])[C][N];86.0967:[C]([C])[C]([C])[C][N];88.0463:[C]([C]N=[C][O])[O];90.046:[c]1[c][c][c]c([c]1)[C];91.0544:[c]1[c][c][c]c([c]1)[C];92.0576:[c]1[c][c][c]c([c]1)[C];95.0505:[c]([c])[c][C]=[C][C][O];103.0543:[c]1[c][c][c]c([c]1)[C]=[C];110.0474:[C]([C])([C])[C](C(=[N])[O])[N];117.0572:[c]1[c][c][c]c([c]1)[C]=[C][N];118.0656:[c]1[c][c][c]c([c]1)[C]=[C][N];121.0642:[c]([c])c([c][c])[C]=[C][C][O];128.0639:[C]([C])[C](C(=[N])[O])N=[C][O];130.064:[c]1[c][c][c]c([c]1)[C]=[C][C]=[N];136.0756:[C]([C])[C]([C])[C]C(=N[C]=[C])[O];141.052:[c]1[c][c][c]c([c]1)[C]=C([C]=[N])[N];144.0814:[C]([C])([C])[C](C(=[N])[O])N=[C][O];152.0622:[C]([C])[C]1C(=NC(=[C])C(=N1)[O])[O];153.1007:[C]([C])[C]([C])[C]1C(=N[C][C]=N1)[O];167.1066:[C]([C])[C]([C])[C](C(=N[C]=[C][c])[O])[N];168.0795:[C]([C])[C]([C])[C]1C(=N[C]C(=N1)[O])[O];170.0962:[C]([C])[C]([C])[C]1C(=N[C]C(=N1)[O])[O];174.0552:[c]1[c][c][c]c([c]1)[C]=C([C][O])N=[C][O];175.0878:[c]1[c][c][c]c([c]1)[C]=[C]N=C([C][N])[O];183.062:[c]1[c][c][c]c([c]1)[C]=C2[C]=N[C]C(=N2)[O];188.0931:[C]([C])[C]([C])[C]1C(=NC(=[C][c][c])[C]=N1)[O];193.1208:[C]([C])[C]([C])[C]([C][O])N=C([C]=[C][c][c])[O];198.0877:[c]1[c][c][c]c([c]1)[C]=[C]N=C([C][C]([C])[C])[O];214.123:[C]([C])[C]([C])[C]C(=N[C]=[C]c1[c][c][c][c][c]1)[O];225.1494:[C]([C])[C]([C])[C]1[C]=NC(=[C]c2[c][c][c][c][c]2)[C]=N1;231.1492:[C]([C])[C]([C])[C](C(=N[C]=[C]c1[c][c][c][c][c]1)[O])[N] 258.136827816 CNP0121139 C15H18N2O2 84.0813:[C5H10N]+;86.0967:[C5H10N+H]+H+;88.0463:[C3H3NO2+2H]+H+;90.046:[C7H6]+;91.0544:[C7H6]+H+;92.0576:[C7H6+H]+H+;95.0505:[C6H4O+2H]+H+;103.0543:[C8H6]+H+;110.0474:[C5H8N2O-2H]+;117.0572:[C8H6N]+H+;118.0656:[C8H6N+H]+H+;121.0642:[C8H6O+2H]+H+;128.0639:[C5H7N2O2]+H+;130.064:[C9H5N+2H]+H+;136.0756:[C8H12NO-2H]+;141.052:[C9H4N2]+H+;144.0814:[C6H9N2O2+2H]+H+;152.0622:[C7H8N2O2]+;153.1007:[C8H10N2O+2H]+H+;167.1066:[C9H12N2O+2H]+H+;168.0795:[C8H12N2O2]+;170.0962:[C8H12N2O2+H]+H+;174.0552:[C10H8NO2]+;175.0878:[C10H8N2O+2H]+H+;183.062:[C11H7N2O]+;188.0931:[C11H12N2O]+;193.1208:[C11H14NO2]+H+;198.0877:[C13H14NO-2H]+;214.123:[C14H17NO-H]+;225.1494:[C15H14N2+2H]+H+;231.1492:[C14H17N2O+H]+H+ UHFFFAOYSA GDIPYEGXOVHMRG 367.9445718403152 84.0813_25.8;86.0967_54.1;88.0463_17.5;90.046_16.7;91.0544_915.8;92.0576_108.2;95.0505_20.4;103.0543_58.3;110.0474_38.7;117.0572_21.2;118.0656_582.8;121.0642_18.7;128.0639_23.3;130.064_20.4;136.0756_28.7;141.052_25.4;144.0814_25.8;152.0622_18.7;153.1007_20.8;167.1066_17.9;168.0795_18.7;170.0962_149.9;174.0552_17.9;175.0878_22.5;183.062_18.7;188.0931_17.1;193.1208_25.4;198.0877_18.7;214.123_17.9;225.1494_23.3;231.1492_999.0 31 53 632 632_CNP0121139 0.014425846273443293 0.758561787032517 InChI=1S/C15H18N2O2/c1-3-19-15(18)13-8-11-10-6-4-5-7-12(10)17-14(11)9(2)16-13/h4-7,9,13,16-17H,3,8H2,1-2H3 753.0;2184.0;2184.0;1225.0;2141.0;753.0;653.0;753.0;796.0;1877.0;1877.0;1977.0;796.0;696.0;1101.0;653.0;1573.0;1968.0;896.0;696.0;696.0;2077.0;1584.0;1213.0;348.0;1213.0;1934.0;708.0;360.0;1639.0;2167.0 2 88.0463:[C]([C])OC([C])=O;90.046:[c]([c][c][c][c][C])[c];91.0544:[c]([c][c][c][c][C])[c];92.0576:[c]1[c][c][c]c([c]1)[n];95.0505:[C]([C])([c]n[c][c])[N];99.0433:[C]([C])OC([C][C])=O;101.0588:[C]([C])OC([C][C])=O;103.0543:[C]([C])OC([C][N])=O;117.0572:[c]1[c][c]c2[c][c]nc2[c]1;118.0656:[c]([c])c1[c][c]c([C][C])n1;119.068:[C]([C])c1c([C])c([c])[c]n1;120.0802:[C]([C])c1c([C])c([c])[c]n1;128.0639:[C]([C])OC([C][N][C][C])=O;130.064:[c]1[c][c]c2c([C])[c]nc2[c]1;141.052:[c]1[c][c]c2c([C])c([C])nc2[c]1;144.0814:[c]1[c][c]c2[c]c([C][C])nc2[c]1;152.0622:[C]1([C])[c][c][C][C](C(=O)O[C])[N]1;167.1066:[C]([C])O[C][C]1[C][c]c([C]([C])[N]1)[n];168.0795:[c]1[c][c]c2c3[C][C][N][C]c3nc2[c]1;170.0962:[c]1[c][c]c2c3[C][C][N][C]c3nc2[c]1;171.0996:[c]1[c][c]c2c3[C][C][N][C]c3nc2[c]1;174.0552:[C]([C])OC([C][C]c1c([c])[c]n[c]1)=O;175.0878:[C]1([C])c2c([C][C]([C]=O)[N]1)c([c])[c]n2;183.062:[c]1[c][c]c2c([C][C]([C]=O)[N])[c]nc2[c]1;186.1276:[c]1[c][c]c2c3[C][C][N][C]([C])c3nc2[c]1;188.0931:[c]1[c][c]c2c([C][C]([C]=O)[N])[c]nc2[c]1;193.1208:[C]([C])OC([C][C]c1[c][c]nc1[C][C])=O;198.0877:[c]1[c][c]c2c3[C][C]([C]=O)[N][C]c3nc2[c]1;214.123:[c]1[c][c]c2c3[C][C]([C]=O)[N][C]([C])c3nc2[c]1;231.1492:[C]([C])O[C][C][N][C]([C])c1[c]c2[c][c][c][c]c2n1;232.1523:[C]([C])O[C][C]1[C]c2c([c])c([c][c])nc2[C]([C])[N]1 258.136827816 CNP0340719 C15H18N2O2 88.0463:[C4H6O2+H]+H+;90.046:[C7H6]+;91.0544:[C7H6]+H+;92.0576:[C6H5N]+H+;95.0505:[C5H7N2]+;99.0433:[C5H8O2-H]+;101.0588:[C5H8O2]+H+;103.0543:[C4H7NO2+H]+H+;117.0572:[C8H5N+H]+H+;118.0656:[C8H7N]+H+;119.068:[C8H8N]+H+;120.0802:[C8H8N+H]+H+;128.0639:[C6H11NO2-H]+;130.064:[C9H7N]+H+;141.052:[C10H8N-H]+;144.0814:[C10H9N]+H+;152.0622:[C8H10NO2]+;167.1066:[C9H14N2O]+H+;168.0795:[C11H10N2-2H]+;170.0962:[C11H10N2]+;171.0996:[C11H10N2]+H+;174.0552:[C10H10NO2-2H]+;175.0878:[C10H10N2O]+H+;183.062:[C11H9N2O-2H]+;186.1276:[C12H13N2]+H+;188.0931:[C11H9N2O+2H]+H+;193.1208:[C11H13NO2+H]+H+;198.0877:[C12H10N2O]+;214.123:[C13H13N2O]+H+;231.1492:[C14H16N2O+2H]+H+;232.1523:[C14H17N2O+2H]+H+ UHFFFAOYSA DKRAXVHYKRTHRE 367.7246485505056 88.0463_17.5;90.046_16.7;91.0544_915.8;92.0576_108.2;95.0505_20.4;99.0433_19.1;101.0588_18.3;103.0543_58.3;117.0572_21.2;118.0656_582.8;119.068_58.3;120.0802_108.2;128.0639_23.3;130.064_20.4;141.052_25.4;144.0814_25.8;152.0622_18.7;167.1066_17.9;168.0795_18.7;170.0962_149.9;171.0996_45.8;174.0552_17.9;175.0878_22.5;183.062_18.7;186.1276_20.8;188.0931_17.1;193.1208_25.4;198.0877_18.7;214.123_17.9;231.1492_999.0;232.1523_141.5 31 53 632 632_CNP0340719 0.014719081285612749 0.725465808178427 InChI=1S/C15H18N2O2/c1-3-10-7-11-8-16-14-12(15(18)17(11)9-10)5-4-6-13(14)19-2/h3-6,11,16H,7-9H2,1-2H3 1422.0;1158.0;1322.0;1527.0;1549.0;1596.0;1496.0;1553.0;610.0;696.0;1977.0;653.0;2341.0;2120.0;2167.0;1449.0;1213.0;1967.0;1156.0;1877.0;1549.0;972.0;908.0;653.0;753.0 2 84.0813:[C]1[C][C]([C])[N][C]1;92.0576:C1(=[C])[C][C]([C])[N][C]1;95.0505:[C]1[C][C]([C][N])[N][C]1;95.0851:[C]([C])=C([C][C][C])[C];110.0474:[C]([C])([C][N])N([C])[C]=O;119.068:[C]([C])=C1[C][C]([C])N([C]1)[C];120.0802:[C]([C])=C1[C][C]([C])N([C]1)[C];121.0642:[c]1[c][c]c([c]c1[C])O[C];125.0973:[C]([C])=C1[C][C]([C][N])[N][C]1;136.0756:[c]1[c][c]c(c([c]1)[N][C])O[C];152.0622:c([c])(c(c([c])O[C])[N][C])[C]=O;153.1007:[C]([C])=C1[C][C]([C][N])N([C]1)[C]=O;167.1066:[C]([C])=C1[C][C]([C][N])N([C]1)C([c])=O;168.0795:[C]1[C][N]c([c]C(N1[C])=O)[c]O[C];171.0996:[C]([C])=C1[C][C]2[C][N][c]c([c])[C]N2[C]1;174.0552:[c]1[c][c]c([c]c1C(N([C])[C])=O)O[C];175.0878:[c]1[c][c][c]c2c1C([N][C]([C])[C][N]2)=O;186.1276:[C]([C])=C1[C][C]2[C][N][c]c([c][c])[C]N2[C]1;188.0931:[c]1[c][c][c]c2c1C(N([C])[C]([C])[C][N]2)=O;188.1432:[C]([C])=C1[C][C]([C][N][c][c][c][c][c])[N][C]1;193.1208:[c]1[c][c]c(c([c]1)[N][C][C]([C])[N][C])O[C];198.0877:[c]1[c][c][c]c2c1C(N3[C][C][C][C]3[C][N]2)=O;214.123:[c]1[c][c][c]c2c1C(N3[C]C(=[C])[C][C]3[C][N]2)=O;231.1492:[C]([C])=C1[C][C]([C][N]c2[c][c][c][c]c2O[C])[N][C]1;232.1523:[C]([C])=C1[C][C]([C][N]c2[c][c][c][c]c2O[C])[N][C]1 258.136827816 CNP0340520 C15H18N2O2 84.0813:[C5H7N+2H]+H+;92.0576:[C6H8N-2H]+;95.0505:[C5H8N2-H]+;95.0851:[C7H11]+;110.0474:[C5H8N2O-2H]+;119.068:[C8H11N-2H]+;120.0802:[C8H11N-H]+;121.0642:[C8H6O+2H]+H+;125.0973:[C7H12N2]+H+;136.0756:[C8H9NO]+H+;152.0622:[C8H8NO2+H]+H+;153.1007:[C8H12N2O]+H+;167.1066:[C9H12N2O+2H]+H+;168.0795:[C8H9N2O2+2H]+H+;171.0996:[C11H13N2-2H]+;174.0552:[C10H9NO2-H]+;175.0878:[C10H8N2O+2H]+H+;186.1276:[C12H14N2]+;188.0931:[C11H10N2O+H]+H+;188.1432:[C12H15N2]+H+;193.1208:[C11H14N2O+2H]+H+;198.0877:[C12H10N2O]+;214.123:[C13H11N2O+2H]+H+;231.1492:[C14H18N2O]+H+;232.1523:[C14H18N2O+H]+H+ UHFFFAOYSA YZASJELCRXLHII 351.6808569957465 84.0813_25.8;92.0576_108.2;95.0505_20.4;95.0851_22.1;110.0474_38.7;119.068_58.3;120.0802_108.2;121.0642_18.7;125.0973_23.3;136.0756_28.7;152.0622_18.7;153.1007_20.8;167.1066_17.9;168.0795_18.7;171.0996_45.8;174.0552_17.9;175.0878_22.5;186.1276_20.8;188.0931_17.1;188.1432_74.9;193.1208_25.4;198.0877_18.7;214.123_17.9;231.1492_999.0;232.1523_141.5 25 53 632 632_CNP0340520 0.01429091814040765 0.7139711428397739 InChI=1S/C15H18N2O2/c1-2-3-9-19-11-6-7-13-12(10-11)15(18)17-8-4-5-14(17)16-13/h6-7,10H,2-5,8-9H2,1H3 1203.0;1103.0;1203.0;1366.0;710.0;1303.0;1521.0;1396.0;1001.0;1877.0;1191.0;653.0;1091.0;1877.0;653.0;753.0;1101.0;1224.0;2067.0;1509.0;1834.0;1977.0 2 92.0576:[c]1[c][c][c][c]c1[n];95.0505:[C]1[C][C]n(c1[n])[c];110.0474:[C]1[C][C]n(c1[n])c=O;119.068:[C]1[C][C]nc1nc([c])[c];121.0642:[c]1[c]c([c][c][c]1)O[C][C];125.0973:[C]([C])[C][C]Oc([c][c])[c];130.064:[C]1[C][C]n2c1nc([c])[c][c]2;136.0756:[c]1[c]c([c][c]c1[n])O[C][C];152.0622:[C]([C])[C][C]O[c][c][c]c([n])=O;153.1007:[C]([C])[C][C]Oc([c])[c][c]c=O;168.0795:[C]1[C][C]n2c1nc3[c][c][c][c]c3[c]2;170.0962:[C]1[C][C]n2c1nc3[c][c][c][c]c3[c]2;171.0996:[C]1[C][C]n2c1nc3[c][c][c][c]c3[c]2;174.0552:[C]([C])[C]Oc1[c][c]c(c([c]1)c=O)[n];175.0878:[C]([C])[C][C]Oc1[c][c][c]c([c]1)c=O;183.062:[C]1[C][C]n2c1nc3[c][c]c([c]c3[c]2)[O];188.0931:[C]1[C][C]nc1nc2[c][c]c([c][c]2)O[C];193.1208:[C]([C])[C][C]Oc([c])[c][c]c(n[C][C])=O;198.0877:[C]1[C][C]n2c1nc3[c][c]c([c]c3[c]2)O[C];214.123:[C]1[C][C]n2c1nc3[c][c]c([c]c3[c]2)O[C][C];231.1492:[C]([C])[C][C]Oc1[c][c]c([c][c]1)nc2[C][C][C]n2;232.1523:[C]([C])[C][C]Oc1[c][c]c([c][c]1)nc2[C][C][C]n2 258.136827816 CNP0394100 C15H18N2O2 92.0576:[C6H3N+2H]+H+;95.0505:[C5H6N2]+H+;110.0474:[C5H6N2O]+;119.068:[C7H7N2]+;121.0642:[C8H7O+H]+H+;125.0973:[C8H12O]+H+;130.064:[C8H7N2-H]+;136.0756:[C8H7NO+2H]+H+;152.0622:[C8H10NO2]+;153.1007:[C9H11O2+H]+H+;168.0795:[C11H9N2-H]+;170.0962:[C11H9N2]+H+;171.0996:[C11H9N2+H]+H+;174.0552:[C10H9NO2-H]+;175.0878:[C11H12O2-H]+;183.062:[C11H9N2O-2H]+;188.0931:[C11H11N2O]+H+;193.1208:[C11H15NO2]+;198.0877:[C12H11N2O-H]+;214.123:[C13H13N2O]+H+;231.1492:[C14H18N2O]+H+;232.1523:[C14H18N2O+H]+H+ UHFFFAOYSA QSYSLJQPGUEELP 346.10863882694406 92.0576_108.2;95.0505_20.4;110.0474_38.7;119.068_58.3;121.0642_18.7;125.0973_23.3;130.064_20.4;136.0756_28.7;152.0622_18.7;153.1007_20.8;168.0795_18.7;170.0962_149.9;171.0996_45.8;174.0552_17.9;175.0878_22.5;183.062_18.7;188.0931_17.1;193.1208_25.4;198.0877_18.7;214.123_17.9;231.1492_999.0;232.1523_141.5 22 53 632 632_CNP0394100 0.01391866201440892 0.7124044111379024 InChI=1S/C14H23ClO2/c1-12(2)8-10-9(12)4-6-13(3,15)11-5-7-14(10,16)17-11/h9-11,16H,4-8H2,1-3H3 796.0;796.0;1392.0;1404.0;1056.0;1056.0;1156.0;1604.0;1056.0;1392.0;1604.0;1404.0;1044.0;796.0;796.0;1492.0;796.0;1404.0;1156.0;1404.0;1404.0;1504.0;1234.0;1056.0;898.0;1156.0;1080.0;1504.0 2 88.0463:[C]1[C][C]O[C]1[O];95.0851:[C]1([C])[C][C]C1([C])[C];99.0433:[C]([C])OC([C])([C])[O];101.0588:[C]([C])C([C][C])([O])[O];117.0572:[C]([C])C([C])([C][C])Cl;118.0656:[C]([C])C([C])([C][C])Cl;119.068:[C]([C])C([C])([C][C])Cl;120.0802:[C][C][C]C([C])([C])Cl;125.0973:[C]1([C]C([C])([C])[C]1)[C]([C])[O];130.064:[C]([C][C][C][C])[C]([C])Cl;136.0756:[C][C][C](C([C])([C])Cl)[O];144.0814:[C]([C][C])C([C])([C][C][C])Cl;153.1007:[C]1[C][C]OC1([C]2[C][C]([C])[C]2)[O];167.1066:[C]1[C][C]OC1([C]2[C]C([C])([C])[C]2)[O];171.0996:[C]([C][C]1[C][C]C1([C])[C])[C]([C])Cl;174.0552:[C]([C])(C([C])([C])Cl)OC([C])([C])[O];174.1279:[C]([C][C]1[C][C]C1([C])[C])[C]([C])Cl;175.0878:[C]([C][C][C]([C])[C])C([C])([C][O])Cl;183.062:[C]1[C][C][C][C]2[C][C][C](C1([C])Cl)O2;186.1276:[C]([C][C]C([C])([C])[C])C([C])([C][C])Cl;188.0931:[C]([C][C][C]([C])[C])C([C])([C]([C])[O])Cl;188.1432:[C]([C][C]C([C])([C])[C])C([C])([C][C])Cl;193.1208:[C]1[C][C]([C][C])OC1([C]2[C]C([C])([C])[C]2)[O];198.0877:[C]1[C][C][C]([C])[C]2[C][C][C](C1([C])Cl)O2;203.1545:[C]1[C][C]2[C]([C]C2([C])[C])[C]3[C][C][C]([C]1[C])O3;214.123:[C]1[C][C]([C]([C])Cl)O[C]1[C]2[C]C([C])([C])[C]2;225.1494:[C]1[C][C]2[C]([C]C2([C])[C])[C][C][C][C]C1([C])Cl;231.1492:[C]([C][C]([C][C]([C][C])[O])C([C])([C])[C])[C]([C])Cl 258.138657656 CNP0104021 C14H23ClO2 88.0463:[C4H6O2+H]+H+;95.0851:[C7H12-H]+;99.0433:[C5H7O2]+;101.0588:[C5H8O2]+H+;117.0572:[C6H10Cl]+;118.0656:[C6H10Cl]+H+;119.068:[C6H10Cl+H]+H+;120.0802:[C6H10Cl+2H]+H+;125.0973:[C8H13O]+;130.064:[C7H11Cl]+;136.0756:[C6H10ClO+2H]+H+;144.0814:[C8H13Cl]+;153.1007:[C9H13O2]+;167.1066:[C10H16O2-H]+;171.0996:[C10H17Cl-H]+;174.0552:[C8H12ClO2-H]+;174.1279:[C10H17Cl+H]+H+;175.0878:[C9H15ClO]+H+;183.062:[C10H13ClO-H]+;186.1276:[C11H19Cl]+;188.0931:[C10H17ClO]+;188.1432:[C11H19Cl+H]+H+;193.1208:[C12H19O2-2H]+;198.0877:[C11H15ClO]+;203.1545:[C14H21O-2H]+;214.123:[C12H17ClO+H]+H+;225.1494:[C14H22Cl]+;231.1492:[C13H22ClO+H]+H+ UHFFFAOYSA PRUUKHLXZOQJJG 345.34914121673955 88.0463_17.5;95.0851_22.1;99.0433_19.1;101.0588_18.3;117.0572_21.2;118.0656_582.8;119.068_58.3;120.0802_108.2;125.0973_23.3;130.064_20.4;136.0756_28.7;144.0814_25.8;153.1007_20.8;167.1066_17.9;171.0996_45.8;174.0552_17.9;174.1279_28.7;175.0878_22.5;183.062_18.7;186.1276_20.8;188.0931_17.1;188.1432_74.9;193.1208_25.4;198.0877_18.7;203.1545_154.0;214.123_17.9;225.1494_23.3;231.1492_999.0 28 53 632 632_CNP0104021 0.013647891873573343 0.7022003014654791 InChI=1S/C15H18N2O2/c1-2-11-10-5-9(8-18)7-15(11,16)12-3-4-14(19)17-13(12)6-10/h2-5,10-11,18H,1,6-8,16H2,(H,17,19) 1756.0;2285.0;1256.0;1921.0;1921.0;1244.0;1144.0;1044.0;1756.0;1244.0;2385.0;1920.0;1256.0;1056.0;1056.0;1785.0;1044.0;1201.0;1156.0;696.0;1785.0;1920.0;896.0;708.0;920.0;1325.0 2 84.0813:[C](=[C])[C][C]([C])[N];91.0544:[C](=[C])[C][C]([C])[C][c];92.0576:[c]1[c][c]c([C])n[c]1;95.0505:[C](=[C][C][C][c])[C][O];110.0474:[c]([c][c][C][N])c([n])[O];118.0656:[C](=[C])[C]1[C][C]=[C][C][C]1[N];119.068:[C](=[C])[C]1[C][C]=[C][C][C]1[N];120.0802:[C](=[C])[C]1[C][C]=[C][C][C]1[N];125.0973:[C](=[C])[C][C]([C]=[C][C][O])[C];136.0756:C1(=[C][C]([C])[C][C]([C]1)[N])[C][O];144.0814:[C](=[C])[C]1[C]([C])[C][c][c]C1([C])[N];152.0622:[C](=[C][C][C][c]nc([c])[O])[C][O];168.0795:[C](=[C])[C]1[C][C]c2c([c][c][c]n2)[C]1[N];170.0962:[C](=[C])[C]1[C][C]c2c([c][c][c]n2)[C]1[N];171.0996:[C](=[C])[C]1[C][C]c2c([c][c][c]n2)[C]1[N];174.1279:[C](=[C])[C]1[C]2[C]=C([C]C1([c][c][C]2)[N])[C];175.0878:[c]1[c]c2c([C][C][C]C2([C])[N])nc1[O];183.062:[C](=[C])[C]1[C][C]c2c([c][c]c(n2)[O])[C]1[C];186.1276:[C](=[C])[C]1[C][C]c2c([c][c][c]n2)C1([C])[N];188.0931:[C](=[C])[C]1[C][C]c2c([c][c]c(n2)[O])[C]1[N];188.1432:[C](=[C])[C]1[C]2[C]=C([C]C1([c]c([C]2)[n])[N])[C];193.1208:[C](=[C])[C][C]([C]=C([C])[C][O])[C][c]n[c][O];198.0877:[c]1[c]c2c([C][C]3[C]=[C][C]C2([C]3)[N])nc1[O];214.123:[c]1[c]c2c([C][C]3[C]=C([C]C2([C]3)[N])[C])nc1[O];225.1494:[C](=[C])[C]1[C]2[C]=C([C]C1(c3[c][c][c]nc3[C]2)[N])[C];231.1492:[C](=[C])[C]1[C]2[C]=C([C]C1(c([c][c])c([C]2)[n])[N])[C][O] 258.136827816 CNP0325461 C15H18N2O2 84.0813:[C5H8N+H]+H+;91.0544:[C7H8-H]+;92.0576:[C6H3N+2H]+H+;95.0505:[C6H7O]+;110.0474:[C5H5N2O]+H+;118.0656:[C8H10N-2H]+;119.068:[C8H10N-H]+;120.0802:[C8H10N]+;125.0973:[C8H11O+H]+H+;136.0756:[C8H12NO-2H]+;144.0814:[C10H12N-2H]+;152.0622:[C8H9NO2]+H+;168.0795:[C11H10N2-2H]+;170.0962:[C11H10N2]+;171.0996:[C11H10N2]+H+;174.1279:[C12H13N+2H]+H+;175.0878:[C10H11N2O]+;183.062:[C12H11NO-2H]+;186.1276:[C12H12N2+H]+H+;188.0931:[C11H12N2O]+;188.1432:[C12H13N2+2H]+H+;193.1208:[C11H14NO2]+H+;198.0877:[C12H12N2O-2H]+;214.123:[C13H13N2O]+H+;225.1494:[C15H14N2+2H]+H+;231.1492:[C14H17N2O+H]+H+ UHFFFAOYSA KKOQTAOXNQUZKU 340.4025400206239 84.0813_25.8;91.0544_915.8;92.0576_108.2;95.0505_20.4;110.0474_38.7;118.0656_582.8;119.068_58.3;120.0802_108.2;125.0973_23.3;136.0756_28.7;144.0814_25.8;152.0622_18.7;168.0795_18.7;170.0962_149.9;171.0996_45.8;174.1279_28.7;175.0878_22.5;183.062_18.7;186.1276_20.8;188.0931_17.1;188.1432_74.9;193.1208_25.4;198.0877_18.7;214.123_17.9;225.1494_23.3;231.1492_999.0 26 53 632 632_CNP0325461 0.01398839082774145 0.7007272039163881 InChI=1S/C15H18N2O2/c1-3-9-8-6-11-10(4-5-12(18)17-11)15(9,16)7-14(2)13(8)19-14/h3-5,8,13H,6-7,16H2,1-2H3,(H,17,18) 1756.0;1256.0;1504.0;1921.0;2020.0;1920.0;1756.0;1044.0;1920.0;1256.0;1056.0;1056.0;1945.0;1144.0;1201.0;1156.0;696.0;1945.0;1920.0;1256.0;2145.0;1072.0;1080.0;1325.0;2144.0 2 84.0813:[C]([C])=[C][C]([C])[N];92.0576:[c]1[c][c]c([C])n[c]1;95.0505:[C]([C])=[C][C]([C])[C][O];110.0474:[c]([c][c][C][N])c([n])[O];119.068:[C]([C])=[C]C([C])([c][c][c])[N];120.0802:[C]([C])=[C]C([C])([c][c][c])[N];125.0973:[C]([C])=[C][C][C]1C([C])([C])O1;136.0756:C1(=[C])[C][C]2C([C])([C][C]1[N])O2;152.0622:[C]([C][c]nc([c])[O])[C]1[C]([C])O1;168.0795:[C]([C])=C1[C][C]c2c([c][c][c]n2)[C]1[N];170.0962:[C]([C])=C1[C][C]c2c([c][c][c]n2)[C]1[N];171.0996:[C]([C])=C1[C][C]c2c([c][c][c]n2)[C]1[N];174.1279:[C]([C])=C1[C]2[C][c][c]C1([C][C]([C])[C]2)[N];175.0878:[c]1[c]c2c([C][C]C(=[C])[C]2[N])nc1[O];183.062:[C]([C])=C1[C][C]c2c([c][c]c(n2)[O])[C]1[C];186.1276:[C]([C])=C1[C][C]c2c([c][c][c]n2)C1([C])[N];188.0931:[C]([C])=C1[C][C]c2c([c][c]c(n2)[O])[C]1[N];188.1432:[C]([C])=C1[C]2[C]c([c]C1([C][C]([C])[C]2)[N])[n];193.1208:[C]([C])=[C][C]([C][c]n[c][O])[C]1C([C])([C])O1;198.0877:[c]1[c]c2c([C][C][C]3C([C])([C][C]2[N])O3)n[c]1;203.1545:[C]([C])=C1[C]2[C]c(c([c])C1([C][C]([C])[C]2)[N])[n];214.123:[c]1[c]c2c([C][C]3[C]C2([C]C4([C])[C]3O4)[N])n[c]1;225.1494:[C]([C])=C1[C]2[C]c3c([c][c][c]n3)C1([C][C]([C])[C]2)[N];231.1492:[C]([C])=C1[C]2[C]c(c([c][c])C1([C]C3([C])[C]2O3)[N])[n];232.1523:[C]([C])=C1[C]2[C]c([c]C1([C][C]([C])[C]2)[N])nc([c])[O] 258.136827816 CNP0247430 C15H18N2O2 84.0813:[C5H8N+H]+H+;92.0576:[C6H3N+2H]+H+;95.0505:[C6H8O-H]+;110.0474:[C5H5N2O]+H+;119.068:[C8H10N-H]+;120.0802:[C8H10N]+;125.0973:[C8H11O+H]+H+;136.0756:[C8H10NO]+;152.0622:[C8H9NO2]+H+;168.0795:[C11H10N2-2H]+;170.0962:[C11H10N2]+;171.0996:[C11H10N2]+H+;174.1279:[C12H15N]+H+;175.0878:[C10H9N2O+H]+H+;183.062:[C12H11NO-2H]+;186.1276:[C12H12N2+H]+H+;188.0931:[C11H12N2O]+;188.1432:[C12H15N2]+H+;193.1208:[C11H14NO2]+H+;198.0877:[C12H12N2O-2H]+;203.1545:[C13H16N2+2H]+H+;214.123:[C13H12N2O+H]+H+;225.1494:[C15H17N2]+;231.1492:[C14H17N2O+H]+H+;232.1523:[C14H17N2O+2H]+H+ UHFFFAOYSA UJZQEHWESNKDAA 339.6884330252805 84.0813_25.8;92.0576_108.2;95.0505_20.4;110.0474_38.7;119.068_58.3;120.0802_108.2;125.0973_23.3;136.0756_28.7;152.0622_18.7;168.0795_18.7;170.0962_149.9;171.0996_45.8;174.1279_28.7;175.0878_22.5;183.062_18.7;186.1276_20.8;188.0931_17.1;188.1432_74.9;193.1208_25.4;198.0877_18.7;203.1545_154.0;214.123_17.9;225.1494_23.3;231.1492_999.0;232.1523_141.5 25 53 632 632_CNP0247430 0.013873514122635516 0.6878484857218811 InChI=1S/C15H18N2O2/c1-3-15(18)17-7-6-14-12(9-17)11-8-10(19-2)4-5-13(11)16-14/h4-5,8,16H,3,6-7,9H2,1-2H3 1396.0;1596.0;1785.0;1530.0;1877.0;1834.0;1529.0;1934.0;2141.0;1213.0;1325.0;1013.0;1213.0;1225.0;2284.0;765.0;665.0;765.0;753.0;1967.0;765.0;2067.0;2184.0;708.0;908.0;1596.0;2167.0 2 84.0813:[C]([C])[C][N][C][C];86.0967:[C]([C])[C][N][C][C];92.0576:[c]1[c][c][c][c]c1[n];95.0505:[C]1[C]c([c][C][N]1)[n];117.0572:[C][C]c1[c]c([c])c([c])n1;118.0656:[C][C]c1c([C])[c]c([c])n1;119.068:[C]1[C]c2c([C][N]1)[c][c]n2;120.0802:[C][C]c1c([C])[c]c([c])n1;121.0642:[c][c]c([c][c][c][C])O[C];130.064:[c]1[c][c][c]c2c([C])[c]nc12;136.0756:[C]([C])C(N1[C][C][c][c][C]1)=O;141.052:[c]1[c][c][c]c2c([C])c([C])nc12;144.0814:[c]1[c][c][c]c2c([C])c([C])nc12;153.1007:[C]([C])C(N1[C][C]c([c][C]1)[n])=O;167.1066:[C]([C])C(N([C][C][c]n[c][c])[C])=O;168.0795:[c]1[c][c][c]c2c3[C][N][C][C]c3nc12;170.0962:[c]1[c][c][c]c2c3[C][N][C][C]c3nc12;171.0996:[c]1[c][c][c]c2c3[C][N][C][C]c3nc12;175.0878:[c]1[c]c([c]c2c([C])c([C])nc12)O[C];186.1276:[C]([C])[C]N1[C][C]c2c([C]1)c([c])c([c])n2;188.0931:[c]1[c]c([c]c2c3[C][N][C][C]c3nc12)[O];188.1432:[C]([C])[C]N1[C][C]c2c([C]1)c([c])c([c])n2;193.1208:[C]([C])C(N([C])[C][c][c][c]c([c])O[C])=O;198.0877:[c]1[c][c][c]c2c3[C]N([C][C]c3nc12)[C]=O;214.123:[c]1[c][c][c]c2c3[C]N([C][C]c3nc12)C([C])=O;231.1492:[C]([C])[C][N][C]c1c2[c]c([c][c]c2nc1[C])O[C];232.1523:[C]([C])[C]N1[C][C]c2c([C]1)c([c][c]O[C])c([c])n2 258.136827816 CNP0395229 C15H18N2O2 84.0813:[C5H9N]+H+;86.0967:[C5H9N+2H]+H+;92.0576:[C6H3N+2H]+H+;95.0505:[C5H7N2]+;117.0572:[C8H7N]+;118.0656:[C8H8N]+;119.068:[C7H7N2]+;120.0802:[C8H8N+H]+H+;121.0642:[C8H8O]+H+;130.064:[C9H5N+2H]+H+;136.0756:[C8H11NO-H]+;141.052:[C10H7N]+;144.0814:[C10H7N+2H]+H+;153.1007:[C8H12N2O]+H+;167.1066:[C9H13N2O+H]+H+;168.0795:[C11H9N2-H]+;170.0962:[C11H9N2]+H+;171.0996:[C11H9N2+H]+H+;175.0878:[C11H11NO+H]+H+;186.1276:[C12H14N2]+;188.0931:[C11H10N2O+H]+H+;188.1432:[C12H14N2+H]+H+;193.1208:[C11H14NO2]+H+;198.0877:[C12H9N2O]+H+;214.123:[C13H11N2O+2H]+H+;231.1492:[C14H16N2O+2H]+H+;232.1523:[C14H17N2O+2H]+H+ UHFFFAOYSA XITCWIIOJSHQMP 333.4452736639547 84.0813_25.8;86.0967_54.1;92.0576_108.2;95.0505_20.4;117.0572_21.2;118.0656_582.8;119.068_58.3;120.0802_108.2;121.0642_18.7;130.064_20.4;136.0756_28.7;141.052_25.4;144.0814_25.8;153.1007_20.8;167.1066_17.9;168.0795_18.7;170.0962_149.9;171.0996_45.8;175.0878_22.5;186.1276_20.8;188.0931_17.1;188.1432_74.9;193.1208_25.4;198.0877_18.7;214.123_17.9;231.1492_999.0;232.1523_141.5 27 53 632 632_CNP0395229 0.013955972414779376 0.6748879828680495 InChI=1S/C15H18N2O2/c1-12(9-10-14-8-5-11-19-14)16-15(18)17-13-6-3-2-4-7-13/h2-8,11-12H,9-10H2,1H3,(H2,16,17,18) 2068.0;305.0;348.0;1660.0;1991.0;1791.0;1529.0;765.0;2199.0;405.0;1660.0;713.0;1760.0;653.0;1572.0;1672.0;753.0;1629.0;908.0;796.0;1715.0;1584.0;1915.0;448.0;1584.0;1846.0;1455.0;2910.0 2 84.0813:[C]([C][C]([C])[N])[c];92.0576:[c]1[c][c][c]c([c]1)[N];95.0505:[c]1[c][c]oc1[C][C];95.0851:[c]([c])[c][C][C][C][C];105.0696:[c]([c][c])[c][C][C][C][C];107.0854:[c]([c][c])[c][C][C][C][C];110.0474:[c]([c])c([c])[N]C(=[N])[O];119.068:[c]1[c][c][c]c([c]1)[N][C]=[N];120.0802:[c]([c][c])[c][C][C][C]([C])[N];125.0973:[c]1[c][c]oc1[C][C][C][C];128.0639:[C]([C][C]([C])N=[C][O])[c]o;136.0756:[c]1[c][c]oc1[C][C][C]([C])[N];144.0814:[C]([C][C]([C])N=C([N])[O])[c]o;152.0622:[c]1[c][c]oc1[C][C][C]N=[C][O];153.1007:[c]([c])[c][N]C(=N[C]([C])[C][C])[O];167.1066:[c]([c])c([c])[N]C(=N[C]([C])[C][C])[O];168.0795:[c]1[c][c]oc1[C][C][C]N=C([N])[O];170.0962:[C]([C][C]([C])N=C([N])[O])c([c])o[c];171.0996:[c]1[c][c][c]c([c]1)[N][C]=N[C]([C])[C][C];175.0878:[c]1[c][c][c]c([c]1)[N]C(=N[C][C][C])[O];186.1276:[c]1[c][c][c]c([c]1)[N][C]=N[C]([C])[C][C][c];188.0931:[c]1[c][c]oc1[C][C][C]([C])N=[C][N][c][c];188.1432:[c]1[c][c][c]c([c]1)[N][C]=N[C]([C])[C][C][c];193.1208:[c]1[c][c][c]c([c]1)[N]C(=N[C]([C])[C][C])[O];214.123:[c]([c])c([c])[N][C]=N[C]([C])[C][C]c1[c][c][c]o1;225.1494:[c]1[c][c][c]c([c]1)[N][C]=N[C]([C])[C][C][c][c][c][c];231.1492:[c]1[c][c][c]c([c]1)[N]C(=N[C]([C])[C][C][c][c][c])[O];232.1523:[c]([c])c([c][c])[N]C(=N[C]([C])[C][C][c][c][c][c])[O] 258.136827816 CNP0142164 C15H18N2O2 84.0813:[C5H8N+H]+H+;92.0576:[C6H6N]+;95.0505:[C6H7O]+;95.0851:[C7H10]+H+;105.0696:[C8H11-2H]+;107.0854:[C8H11]+;110.0474:[C5H5N2O]+H+;119.068:[C7H5N2+H]+H+;120.0802:[C8H11N-H]+;125.0973:[C8H11O+H]+H+;128.0639:[C6H9NO2]+H+;136.0756:[C8H11NO-H]+;144.0814:[C6H10N2O2+H]+H+;152.0622:[C8H9NO2]+H+;153.1007:[C8H12N2O]+H+;167.1066:[C9H13N2O+H]+H+;168.0795:[C8H10N2O2+H]+H+;170.0962:[C8H12N2O2+H]+H+;171.0996:[C11H13N2-2H]+;175.0878:[C10H12N2O-H]+;186.1276:[C12H13N2]+H+;188.0931:[C11H12N2O]+;188.1432:[C12H13N2+2H]+H+;193.1208:[C11H15N2O+H]+H+;214.123:[C13H14N2O]+;225.1494:[C15H17N2]+;231.1492:[C14H17N2O+H]+H+;232.1523:[C14H17N2O+2H]+H+ UHFFFAOYSA MQNYJPKFAIIBIA 327.16246791439653 84.0813_25.8;92.0576_108.2;95.0505_20.4;95.0851_22.1;105.0696_40.0;107.0854_18.3;110.0474_38.7;119.068_58.3;120.0802_108.2;125.0973_23.3;128.0639_23.3;136.0756_28.7;144.0814_25.8;152.0622_18.7;153.1007_20.8;167.1066_17.9;168.0795_18.7;170.0962_149.9;171.0996_45.8;175.0878_22.5;186.1276_20.8;188.0931_17.1;188.1432_74.9;193.1208_25.4;214.123_17.9;225.1494_23.3;231.1492_999.0;232.1523_141.5 28 53 632 632_CNP0142164 0.013504640134513694 0.6629755402032037 InChI=1S/C15H18N2O2/c1-2-11-10-17-6-5-12(11)8-13(17)9-16-15(18)14-4-3-7-19-14/h1,3-4,7,11-13H,5-6,8-10H2,(H,16,18) 1101.0;1549.0;1903.0;1201.0;1449.0;1670.0;2198.0;1596.0;2098.0;448.0;1570.0;2298.0;1396.0;1158.0;1058.0;2329.0;1455.0;753.0;1780.0;1001.0;1396.0;653.0;1044.0;696.0 2 84.0813:[C]1[C][C][C][C][N]1;86.0967:[C]([C][C][C])[N][C];88.0463:C([c]o)([N][C])=O;92.0576:C(#[C])[C]([C][N][C])[C];95.0851:C(#[C])[C]([C])[C][C][C];107.0854:C(#[C])[C]([C])[C]([C][C])[C];118.0656:C(#[C])[C]1[C][N][C]([C][C]1)[C];119.068:C(#[C])[C]1[C][N][C]([C][C]1)[C];120.0802:C(#[C])[C]1[C][N][C][C][C]1[C];125.0973:[C]1[C][C][C][C]([C][N])N1[C];136.0756:[c]1[c][c]oc1[C][N][C][C][C];152.0622:[c]1[c][c]oc1C([N][C][C][C])=O;153.1007:[C]1[C][C][C][C]([C][N][C]=O)N1[C];167.1066:[C]1[C][C]2[C][C]([C][N][C]=O)N1[C][C]2;175.0878:C(#[C])[C]1[C][N][C]([C][C]1[C])[C][N][C]=O;186.1276:C(#[C])[C]1[C]N2[C][C][C]1[C][C]2[C][N][C][c];188.0931:[c]1[c][c]oc1[C][N][C][C]2[C][C][C][C][N]2;188.1432:C(#[C])[C]1[C]N2[C][C][C]1[C][C]2[C][N][C][c];193.1208:C(#[C])[C]1[C]N2[C][C][C]1[C][C]2[C][N][C]=O;203.1545:C(#[C])[C]1[C]N2[C][C][C]1[C][C]2[C][N][C][c][c];214.123:C(#[C])[C]1[C][N][C]([C][C]1)[C][N][C]c2[c][c][c]o2;225.1494:C(#[C])[C]1[C]N2[C][C][C]1[C][C]2[C][N][C][c][c][c][c];231.1492:C(#[C])[C]1[C]N2[C][C][C]1[C][C]2[C][N]C([c][c][c])=O;232.1523:[c]1[c][c]oc1[C][N][C][C]2[C][C]3[C][C]N2[C][C]3[C] 258.136827816 CNP0013179 C15H18N2O2 84.0813:[C5H8N+H]+H+;86.0967:[C5H9N+2H]+H+;88.0463:[C3H3NO2+2H]+H+;92.0576:[C6H7N-H]+;95.0851:[C7H9+H]+H+;107.0854:[C8H11]+;118.0656:[C8H10N-2H]+;119.068:[C8H10N-H]+;120.0802:[C8H11N-H]+;125.0973:[C7H13N2]+;136.0756:[C8H9NO]+H+;152.0622:[C8H9NO2]+H+;153.1007:[C8H13N2O]+;167.1066:[C9H14N2O]+H+;175.0878:[C10H13N2O-2H]+;186.1276:[C12H15N2-H]+;188.0931:[C11H14N2O-2H]+;188.1432:[C12H15N2]+H+;193.1208:[C11H15N2O+H]+H+;203.1545:[C13H16N2+2H]+H+;214.123:[C13H14N2O]+;225.1494:[C15H18N2-H]+;231.1492:[C14H17N2O+H]+H+;232.1523:[C14H17N2O+2H]+H+ UHFFFAOYSA QZOWFPRRCLIBFP 321.3877256756068 84.0813_25.8;86.0967_54.1;88.0463_17.5;92.0576_108.2;95.0851_22.1;107.0854_18.3;118.0656_582.8;119.068_58.3;120.0802_108.2;125.0973_23.3;136.0756_28.7;152.0622_18.7;153.1007_20.8;167.1066_17.9;175.0878_22.5;186.1276_20.8;188.0931_17.1;188.1432_74.9;193.1208_25.4;203.1545_154.0;214.123_17.9;225.1494_23.3;231.1492_999.0;232.1523_141.5 24 53 632 632_CNP0013179 0.013632855305940179 0.6602211612773089 InChI=1S/C15H18N2O2/c1-9-6-10-7-13-12(2-3-14(19)17-13)15(16,8-9)11(10)4-5-18/h2-4,6,10,18H,5,7-8,16H2,1H3,(H,17,19) 1756.0;1256.0;1921.0;2021.0;1921.0;1244.0;1144.0;1044.0;1756.0;1044.0;1937.0;1920.0;1773.0;1573.0;1573.0;1785.0;1144.0;1201.0;1156.0;1044.0;1785.0;1920.0;917.0;612.0;920.0;1325.0 2 84.0813:C([C])(=[C])[C][C][N];92.0576:[c]1[c][c]c([C])n[c]1;95.0505:[C]([C]=[C][C][C][c])[O];95.0851:C([C])(=[C][C][C][c])[C];110.0474:[c]([c][c][C][N])c([n])[O];118.0656:C1([C])=[C][C]C(=[C])[C]([C]1)[N];119.068:C1([C])=[C][C]C(=[C])[C]([C]1)[N];120.0802:C1([C])=[C][C]C(=[C])[C]([C]1)[N];125.0973:[C]([C]=[C][C]([C]=[C][C])[C])[O];136.0756:[C]([C]=C1[C][C]=[C][C][C]1[N])[O];144.0814:C1([C])=[C][C]2[C][c][c]C([C]1)([C]2)[N];152.0622:[C]([C]=[C][C][C][c]nc([c])[O])[O];168.0795:C1([C])=[C][C]2[C][c]c([c])C([C]1)(C2=[C])[N];170.0962:C1([C])=[C][C]2[C][c]c([c])C([C]1)(C2=[C])[N];171.0996:C1([C])=[C][C]2[C][c]c([c])C([C]1)(C2=[C])[N];174.1279:[C][C]=C1[C]2[C]=C([C])[C]C1([c][c][C]2)[N];175.0878:[c]1[c]c2c([C][C]C(=[C])[C]2[N])nc1[O];183.062:[c]1[c]c2c([C][C][C]=C([C])[C][C]2)nc1[O];186.1276:[c]1[c]c2c([C][C][C]=C([C])[C][C]2[N])n[c]1;188.0931:[c]1[c]c2c([C][C]C(=[C])C2([C])[N])nc1[O];188.1432:[C][C]=C1[C]2[C]=C([C])[C]C1([c]c([C]2)[n])[N];193.1208:[C]([C]=[C][C]([C]=C([C])[C])[C][c]n[c][O])[O];198.0877:[c]1[c]c2c([C][C]3[C]=C([C])[C][C]2[C]3)nc1[O];214.123:[c]1[c]c2c([C][C]3[C]=C([C])[C]C2([C]3)[N])nc1[O];225.1494:[c]1[c]c2c([C][C]3[C]=C([C])[C]C2(C3=[C][C])[N])n[c]1;231.1492:[c][c]c1c([C][C]2[C]=C([C])[C]C1(C2=[C][C][O])[N])[n] 258.136827816 CNP0370923 C15H18N2O2 84.0813:[C5H8N+H]+H+;92.0576:[C6H3N+2H]+H+;95.0505:[C6H7O]+;95.0851:[C7H9+H]+H+;110.0474:[C5H5N2O]+H+;118.0656:[C8H10N-2H]+;119.068:[C8H10N-H]+;120.0802:[C8H10N]+;125.0973:[C8H11O+H]+H+;136.0756:[C8H10NO]+;144.0814:[C10H11N-H]+;152.0622:[C8H9NO2]+H+;168.0795:[C12H12N-2H]+;170.0962:[C12H12N]+;171.0996:[C12H12N]+H+;174.1279:[C12H13N+2H]+H+;175.0878:[C10H9N2O+H]+H+;183.062:[C12H11NO-2H]+;186.1276:[C12H12N2+H]+H+;188.0931:[C11H11N2O]+H+;188.1432:[C12H13N2+2H]+H+;193.1208:[C11H14NO2]+H+;198.0877:[C13H11NO]+H+;214.123:[C13H14N2O]+;225.1494:[C15H14N2+2H]+H+;231.1492:[C14H17N2O+H]+H+ UHFFFAOYSA JNMUAFHKBRVTFG 320.05249756391686 84.0813_25.8;92.0576_108.2;95.0505_20.4;95.0851_22.1;110.0474_38.7;118.0656_582.8;119.068_58.3;120.0802_108.2;125.0973_23.3;136.0756_28.7;144.0814_25.8;152.0622_18.7;168.0795_18.7;170.0962_149.9;171.0996_45.8;174.1279_28.7;175.0878_22.5;183.062_18.7;186.1276_20.8;188.0931_17.1;188.1432_74.9;193.1208_25.4;198.0877_18.7;214.123_17.9;225.1494_23.3;231.1492_999.0 26 53 632 632_CNP0370923 0.013618562429416971 0.6468158546947698 InChI=1S/C15H18N2O2/c18-15-13-7-11(9-17(13)8-10-5-6-10)19-14-4-2-1-3-12(14)16-15/h1-4,10-11,13H,5-9H2,(H,16,18) 653.0;1361.0;1461.0;753.0;1001.0;1073.0;865.0;1877.0;865.0;2020.0;808.0;1070.0;753.0;1080.0;1061.0;2032.0;1670.0;970.0;1170.0;1869.0;1213.0;1529.0;1361.0;665.0 2 84.0813:[C]1[C][C]1[C][N][C];92.0576:[c]1[c][c]c([c][c]1)[N];95.0505:[c]([c])[c]O[C]([C])[C];110.0474:[C]1[C][C](C(=[N])[O])[N][C]1;121.0642:[c]([c])[c]c([c][c])O[C][C];128.0639:[C]1([C][C](C(=[N])[O])[N][C]1)[O];130.064:[C]1([C][C](C(=[N])[O])[N][C]1)[O];136.0756:[C]([C])[C]N1[C][C][C][C]1[C][O];144.0814:[C]1([C][C](C(=[N])[O])N([C])[C]1)[O];152.0622:[C]12[C][C](C(=N[c][c]O1)[O])[N][C]2;153.1007:[C]([C])[C]N1[C][C][C][C]1C(=[N])[O];167.1066:[C]1[C][C]1[C]N2[C][C][C][C]2C(=[N])[O];168.0795:[C]([C])[C]N1[C][C]([C][C]1C(=[N])[O])[O];170.0962:[C]([C])[C]N1[C][C]([C][C]1C(=[N])[O])[O];174.0552:[c]1[c][c]c2c([c]1)O[C][C][C]C(=N2)[O];175.0878:[c]1[c][c][c]c([c]1)O[C]2[C][C]N([C])[C]2;183.062:[c]1[c][c]c2c([c]1)O[C]3[C][C]([C]=N2)[N][C]3;188.0931:[c]1[c][c]c2c([c]1)O[C]3[C][C]([C]=N2)[N][C]3;193.1208:[c]([c])[c]N=C([C]([C])N([C][C]1[C][C]1)[C])[O];198.0877:[c]1[c][c]c2c([c]1)O[C]3[C][C]([C]=N2)N([C])[C]3;214.123:[c]1[c][c][c]c([c]1)O[C]2[C][C]N([C][C]3[C][C]3)[C]2;225.1494:[c]1[c][c]c([c][c]1)N=[C][C]2[C][C][C]N2[C][C]3[C][C]3;231.1492:[c]1[c][c]c(c([c]1)O[C]2[C][C]N([C][C]3[C][C]3)[C]2)[N];232.1523:[c]([c][c][c]N=C([C]1[C][C][C]N1[C][C]([C])[C])[O])[c] 258.136827816 CNP0196921 C15H18N2O2 84.0813:[C5H9N]+H+;92.0576:[C6H4N+H]+H+;95.0505:[C6H7O]+;110.0474:[C5H7N2O-H]+;121.0642:[C8H7O+H]+H+;128.0639:[C5H7N2O2]+H+;130.064:[C5H7N2O2+2H]+H+;136.0756:[C8H12NO-2H]+;144.0814:[C6H9N2O2+2H]+H+;152.0622:[C7H7N2O2]+H+;153.1007:[C8H12N2O]+H+;167.1066:[C9H14N2O]+H+;168.0795:[C8H12N2O2]+;170.0962:[C8H12N2O2+H]+H+;174.0552:[C10H9NO2-H]+;175.0878:[C11H12NO]+H+;183.062:[C11H9N2O-2H]+;188.0931:[C11H9N2O+2H]+H+;193.1208:[C11H15N2O+H]+H+;198.0877:[C12H11N2O-H]+;214.123:[C14H17NO-H]+;225.1494:[C15H17N2]+;231.1492:[C14H17N2O+H]+H+;232.1523:[C14H18N2O+H]+H+ UHFFFAOYSA PVMMOLYBCVNOQN 313.5540662745423 84.0813_25.8;92.0576_108.2;95.0505_20.4;110.0474_38.7;121.0642_18.7;128.0639_23.3;130.064_20.4;136.0756_28.7;144.0814_25.8;152.0622_18.7;153.1007_20.8;167.1066_17.9;168.0795_18.7;170.0962_149.9;174.0552_17.9;175.0878_22.5;183.062_18.7;188.0931_17.1;193.1208_25.4;198.0877_18.7;214.123_17.9;225.1494_23.3;231.1492_999.0;232.1523_141.5 24 53 632 632_CNP0196921 0.013338763328717931 0.6259761612375666 InChI=1S/C15H18N2O2/c1-3-10-9-6-8(2)7-15(10,16)11-4-5-12(18)17-13(11)14(9)19/h3-6,9,14,19H,7,16H2,1-2H3,(H,17,18) 1756.0;2384.0;1756.0;1921.0;1756.0;1656.0;1921.0;1244.0;1144.0;1044.0;1756.0;1408.0;1256.0;1656.0;1685.0;1585.0;1785.0;1573.0;1585.0;1156.0;1785.0;1920.0;1256.0;1044.0;920.0;1325.0 2 84.0813:[C]([C])=[C][C]([C])[N];88.0463:[C]([c]n[c][O])[O];92.0576:[C]([C])=[C][C][C]=[C][C];95.0505:[C]([C])=[C][C][C]([c])[O];95.0851:[C]([C])=[C][C][C]=[C][C];107.0854:[C]([C])=[C][C][C]=C([C])[C];110.0474:[c]([c][c][C][N])c([n])[O];118.0656:C1([C])=[C][C]C(=[C])[C]([C]1)[N];119.068:C1([C])=[C][C]C(=[C])[C]([C]1)[N];120.0802:C1([C])=[C][C]C(=[C])[C]([C]1)[N];125.0973:[C]([C])=[C][C]([C]=[C][C])[C][O];136.0756:C1([C])=[C][C]([C][C]([C]1)[N])[C][O];144.0814:[C]([C])=C1[C]([C]=C([C])[C][C]1[N])[C];152.0622:c([c])(c([C][O])nc([c])[O])[C][N];170.0962:[C]([C])=C1[C]2[C]=C([C])[C]C1([c][c][C]2)[N];171.0996:[C]([C])=C1[C]2[C]=C([C])[C]C1([c][c][C]2)[N];174.1279:[C]([C])=C1[C]2[C]=C([C])[C]C1([c][c][C]2)[N];175.0878:C1([C])=[C][C]2C(=[C])C([C]1)([c][c][C]2[O])[N];186.1276:[C]([C])=C1[C]2[C]=C([C])[C]C1([c]c([C]2)[n])[N];188.0931:[C]([C])=C1[C][C](c2c([c][c][c]n2)[C]1[N])[O];188.1432:[C]([C])=C1[C]2[C]=C([C])[C]C1([c]c([C]2)[n])[N];193.1208:[C]([C])=[C][C]([C]=C([C])[C])[C]([c]n[c][O])[O];198.0877:[C]([C])=C1[C][C](c2c([c][c][c]n2)C1([C])[N])[O];214.123:[c]1[c]c([c]nc1[O])C2([C]C([C])=[C][C]C2=[C])[N];225.1494:[C]([C])=C1[C]2[C]=C([C])[C]C1(c3[c][c][c]nc3[C]2)[N];231.1492:[C]([C])=C1[C]2[C]=C([C])[C]C1(c([c][c])c([C]2[O])[n])[N] 258.136827816 CNP0218316 C15H18N2O2 84.0813:[C5H8N+H]+H+;88.0463:[C3H3NO2+2H]+H+;92.0576:[C7H9-H]+;95.0505:[C6H7O]+;95.0851:[C7H9+H]+H+;107.0854:[C8H11]+;110.0474:[C5H5N2O]+H+;118.0656:[C8H10N-2H]+;119.068:[C8H10N-H]+;120.0802:[C8H10N]+;125.0973:[C8H11O+H]+H+;136.0756:[C8H11NO-H]+;144.0814:[C10H12N-2H]+;152.0622:[C7H7N2O2]+H+;170.0962:[C12H13N-H]+;171.0996:[C12H13N]+;174.1279:[C12H13N+2H]+H+;175.0878:[C11H12NO]+H+;186.1276:[C12H13N2]+H+;188.0931:[C11H10N2O+H]+H+;188.1432:[C12H13N2+2H]+H+;193.1208:[C11H14NO2]+H+;198.0877:[C12H12N2O-2H]+;214.123:[C13H13N2O]+H+;225.1494:[C15H14N2+2H]+H+;231.1492:[C14H17N2O+H]+H+ UHFFFAOYSA WFICABZBCMBKJQ 303.45170008176467 84.0813_25.8;88.0463_17.5;92.0576_108.2;95.0505_20.4;95.0851_22.1;107.0854_18.3;110.0474_38.7;118.0656_582.8;119.068_58.3;120.0802_108.2;125.0973_23.3;136.0756_28.7;144.0814_25.8;152.0622_18.7;170.0962_149.9;171.0996_45.8;174.1279_28.7;175.0878_22.5;186.1276_20.8;188.0931_17.1;188.1432_74.9;193.1208_25.4;198.0877_18.7;214.123_17.9;225.1494_23.3;231.1492_999.0 26 53 632 632_CNP0218316 0.013357552850624753 0.6083647518687534 InChI=1S/C15H18N2O2/c1-5-6-18-14-12(8-16)11-7-15(3,4)19-9-13(11)10(2)17-14/h5H,1,6-7,9H2,2-4H3 1168.0;1068.0;1256.0;708.0;1256.0;2032.0;1572.0;1080.0;1944.0;796.0;1280.0;808.0;1784.0;1056.0;1532.0;1672.0;2216.0;1573.0;2316.0;1056.0;1572.0;1268.0;1584.0 2 92.0576:c([C])([c]C#N)[c][C];95.0505:[c]1[C][C]([C])O[C][c]1;95.0851:[c]([C][C]([C])[C])[c][C];110.0474:[c]([C])nc([c]C#N)[O];121.0642:c1([C]C([C])([C])O[C][c]1)[c];125.0973:[c]([C])[c][C]OC([C])([C])[C];130.064:c1([C])[c]c([C])c(C#N)[c]n1;136.0756:[c]([C]C([C])([C])O[C])[c]C#N;141.052:c1([C])c([C])c([C])c(C#N)[c]n1;152.0622:[C](=[C])[C]O[c]nc([C])[c][C][O];170.0962:c1([C])[c]c([C][C]([C])[C])c(C#N)[c]n1;171.0996:c1([C])[c]c([C][C]([C])[C])c(C#N)[c]n1;174.0552:[C](=[C])[C]Oc1[c][c]c([C][O])c([C])n1;175.0878:c1([C])c2[C]OC([C])([C])[C]c2[c][c]n1;183.062:[C](=[C])[C]Oc1c(C#N)c([C])c([C])[c]n1;186.1276:c1([C])c([C])c([C][C]([C])[C])c(C#N)[c]n1;188.0931:[C](=[C])[C]Oc1c(C#N)c([C])[c]c([C])n1;188.1432:c1([C])c([C])c([C][C]([C])[C])c(C#N)[c]n1;193.1208:c1([C])c2[C]OC([C])([C])[C]c2[c]c(n1)[O];214.123:[C](=[C])[C]Oc1c(C#N)c([C][C]([C])[C])[c][c]n1;231.1492:[C]([C])Oc1c(C#N)c([C][C]([C])[C])c([C])c([C])n1;232.1523:[C](=[C])[C]O[c]c([C])c1[C]C([C])([C])O[C]c1[c][C];233.1552:[C](=[C])[C]O[c]c([C])c1[C]C([C])([C])O[C]c1[c][C] 258.136827816 CNP0394413 C15H18N2O2 92.0576:[C6H4N+H]+H+;95.0505:[C6H7O]+;95.0851:[C7H10]+H+;110.0474:[C5H3N2O+2H]+H+;121.0642:[C8H10O-H]+;125.0973:[C8H13O]+;130.064:[C8H5N2]+H+;136.0756:[C8H10NO]+;141.052:[C9H7N2-2H]+;152.0622:[C8H10NO2]+;170.0962:[C11H11N2-H]+;171.0996:[C11H11N2]+;174.0552:[C10H10NO2-2H]+;175.0878:[C11H13NO]+;183.062:[C11H9N2O-2H]+;186.1276:[C12H13N2]+H+;188.0931:[C11H10N2O+H]+H+;188.1432:[C12H13N2+2H]+H+;193.1208:[C11H13NO2+H]+H+;214.123:[C13H13N2O]+H+;231.1492:[C14H16N2O+2H]+H+;232.1523:[C15H18O2+H]+H+;233.1552:[C15H18O2+2H]+H+ UHFFFAOYSA XMPHJOJDPBMUFR 294.91429491407155 92.0576_108.2;95.0505_20.4;95.0851_22.1;110.0474_38.7;121.0642_18.7;125.0973_23.3;130.064_20.4;136.0756_28.7;141.052_25.4;152.0622_18.7;170.0962_149.9;171.0996_45.8;174.0552_17.9;175.0878_22.5;183.062_18.7;186.1276_20.8;188.0931_17.1;188.1432_74.9;193.1208_25.4;214.123_17.9;231.1492_999.0;232.1523_141.5;233.1552_20.0 23 53 632 632_CNP0394413 0.01299710244491705 0.6015999209013063 InChI=1S/C15H18N2O2/c1-10(2)8-18-14-11(7-16)5-12-9-19-15(3,4)6-13(12)17-14/h5H,1,6,8-9H2,2-4H3 1685.0;2145.0;1573.0;1945.0;2145.0;1945.0;1773.0;2145.0;2045.0;2115.0;1325.0;1068.0;1325.0;2045.0;1584.0;1180.0;1080.0;1256.0;908.0;1256.0;360.0;796.0;1056.0;1532.0;2144.0;2316.0 2 84.0813:[c]([C][C]([C])[C])[n];92.0576:[c]([C])[c][C][C]([C])[C];95.0505:C(=[C])([C])[C]O[c][c];95.0851:[c]([C])[c][C][C]([C])[C];105.0696:c([c])([C])[c][C][C]([C])[C];107.0854:c([c])([C])[c][C][C]([C])[C];110.0474:c([c])(C#N)c([n])O[C];119.068:c([c])([C])c([C][C]([C])[C])[n];120.0802:c([c])([C])c([C][C]([C])[C])[n];121.0642:C(=[C])([C])[C]O[c]c([c])[C];125.0973:c1([c])[C]OC([C])([C])[C][c]1;130.064:c1([c]c([C])c([C])n[c]1)C#N;136.0756:c1([c])[C]OC([C])([C])[C]c1[n];144.0814:[c]([c]c([C])[c][C][C]([C])[C])C#N;152.0622:[c]1[C]OC([C])([C])[C]c1n[c][O];170.0962:c1([c]c([C])c([C][C]([C])[C])n[c]1)C#N;171.0996:c1([c]c([C])c([C][C]([C])[C])n[c]1)C#N;174.0552:C(=[C])([C])[C]Oc1[c][c]c([C][O])[c]n1;175.0878:c1([c]c2[C]O[C]([C])[C]c2n[c]1)C#N;183.062:[C](=[C])[C]Oc1c([c]c([C])c([C])n1)C#N;188.0931:c1([c]c2[C]OC([C])([C])[C]c2n[c]1)C#N;193.1208:[c]1[c]c2[C]OC([C])([C])[C]c2nc1O[C];214.123:[C](=[C])[C]Oc1c([c][c]c([C][C]([C])[C])n1)C#N;231.1492:[C]([C])[C]Oc1c([c]c([C])c([C][C]([C])[C])n1)C#N;232.1523:C(=[C])([C])[C]Oc([c]C#N)nc([C][C]([C])[C])[c][C];233.1552:C(=[C])([C])[C]O[c]c([c]c1[C]OC([C])([C])[C][c]1)[C] 258.136827816 CNP0396477 C15H18N2O2 84.0813:[C5H8N+H]+H+;92.0576:[C7H10-2H]+;95.0505:[C6H7O]+;95.0851:[C7H10]+H+;105.0696:[C8H11-2H]+;107.0854:[C8H11]+;110.0474:[C5H3N2O+2H]+H+;119.068:[C8H11N-2H]+;120.0802:[C8H11N-H]+;121.0642:[C8H8O]+H+;125.0973:[C8H11O+H]+H+;130.064:[C8H5N2]+H+;136.0756:[C8H11NO-H]+;144.0814:[C10H11N-H]+;152.0622:[C8H10NO2]+;170.0962:[C11H11N2-H]+;171.0996:[C11H11N2]+;174.0552:[C10H10NO2-2H]+;175.0878:[C10H8N2O+2H]+H+;183.062:[C11H9N2O-2H]+;188.0931:[C11H11N2O]+H+;193.1208:[C11H13NO2+H]+H+;214.123:[C13H13N2O]+H+;231.1492:[C14H16N2O+2H]+H+;232.1523:[C14H17N2O+2H]+H+;233.1552:[C15H18O2+2H]+H+ UHFFFAOYSA AZNLFGGQPWCWSW 291.6349376718099 84.0813_25.8;92.0576_108.2;95.0505_20.4;95.0851_22.1;105.0696_40.0;107.0854_18.3;110.0474_38.7;119.068_58.3;120.0802_108.2;121.0642_18.7;125.0973_23.3;130.064_20.4;136.0756_28.7;144.0814_25.8;152.0622_18.7;170.0962_149.9;171.0996_45.8;174.0552_17.9;175.0878_22.5;183.062_18.7;188.0931_17.1;193.1208_25.4;214.123_17.9;231.1492_999.0;232.1523_141.5;233.1552_20.0 26 53 632 632_CNP0396477 0.012955187954243868 0.5299261017783808 InChI=1S/C15H18N2O2/c1-19-9-14(18)16-13-8-4-6-11-10-5-2-3-7-12(10)17-15(11)13/h2-3,5,7,13,17H,4,6,8-9H2,1H3,(H,16,18) 305.0;405.0;2184.0;1225.0;796.0;2184.0;2284.0;796.0;1529.0;1529.0;1629.0;796.0;696.0;1585.0;1101.0;696.0;1585.0;1785.0;1785.0;1509.0;305.0;305.0;1572.0;1156.0;713.0;1244.0;2184.0;1056.0;348.0 2 88.0463:C([C]O[C])(=[N])[O];90.046:C([C]O[C])(=[N])[O];91.0544:[c]([c][c][c][c][C])[c];92.0576:[c]1[c][c][c]c([c]1)[n];103.0543:C([C]O[C])(=N[C])[O];105.0696:[c][c][c][c][c][C][C][C];107.0854:[c][c][c][c][c][C][C][C];117.0572:[c]1[c][c]c2[c][c]nc2[c]1;118.0656:[C]1[C][C][C]c2c1[c][c]n2;119.068:[C]1[C][C][C]c2c1[c][c]n2;120.0802:[C]1[C][C][C]c2c1[c][c]n2;128.0639:[C]([C])[C]N=C([C]O[C])[O];130.064:[c]1[c][c]c2c([C])[c]nc2[c]1;136.0756:[C]1[C][C][C]([c][c]1)N=C([C])[O];141.052:[c]1[c][c]c2c([C])c([C])nc2[c]1;144.0814:[c]1[c][c]c2c([C][C])[c]nc2[c]1;152.0622:[C]1[C][C][C]([c][c]1)N=C([C][O])[O];153.1007:[C]1[C][C][C](c([c]1)[n])N=C([C])[O];167.1066:[C]1[C][C][C](c([c]1)[n])N=[C][C]O[C];168.0795:[c]1[c][c]c2c([C])c([C]([C])[N])nc2[c]1;170.0962:[c]1[c][c]c2c3[C][C][C][C]c3nc2[c]1;171.0996:[c]1[c][c]c2c3[C][C][C][C]c3nc2[c]1;175.0878:[C]1[C][C][C](c2c1c([c])[c]n2)N=[C][O];183.062:[c]1[c][c]c2[c]c([C]N=C([C])[O])nc2[c]1;186.1276:[c]1[c][c]c2c3[C][C][C][C](c3nc2[c]1)[N];188.0931:[c]1[c][c]c2c([C])c([C]N=[C][O])nc2[c]1;193.1208:[c]([c])[c][c][C][C][C][C]N=C([C]O[C])[O];198.0877:[c]1[c][c]c2c([C])c([C]N=C([C])[O])nc2[c]1;214.123:[c]1[c][c]c2c3[C][C][C][C](c3nc2[c]1)N=[C][O] 258.136827816 CNP0331570 C15H18N2O2 88.0463:[C3H6NO2]+;90.046:[C3H6NO2+H]+H+;91.0544:[C7H6]+H+;92.0576:[C6H5N]+H+;103.0543:[C4H7NO2+H]+H+;105.0696:[C8H9]+;107.0854:[C8H9+H]+H+;117.0572:[C8H5N+H]+H+;118.0656:[C8H8N]+;119.068:[C8H8N]+H+;120.0802:[C8H8N+H]+H+;128.0639:[C6H11NO2-H]+;130.064:[C9H7N]+H+;136.0756:[C8H9NO]+H+;141.052:[C10H8N-H]+;144.0814:[C10H9N]+H+;152.0622:[C8H10NO2]+;153.1007:[C8H10N2O+2H]+H+;167.1066:[C9H12N2O+2H]+H+;168.0795:[C11H10N2-2H]+;170.0962:[C12H12N]+;171.0996:[C12H12N]+H+;175.0878:[C10H10N2O]+H+;183.062:[C11H8N2O-H]+;186.1276:[C12H12N2+H]+H+;188.0931:[C11H9N2O+2H]+H+;193.1208:[C11H15NO2]+;198.0877:[C12H10N2O]+;214.123:[C13H13N2O]+H+ UHFFFAOYSA IKYGNLMNXXNVKQ 256.8899368059536 88.0463_17.5;90.046_16.7;91.0544_915.8;92.0576_108.2;103.0543_58.3;105.0696_40.0;107.0854_18.3;117.0572_21.2;118.0656_582.8;119.068_58.3;120.0802_108.2;128.0639_23.3;130.064_20.4;136.0756_28.7;141.052_25.4;144.0814_25.8;152.0622_18.7;153.1007_20.8;167.1066_17.9;168.0795_18.7;170.0962_149.9;171.0996_45.8;175.0878_22.5;183.062_18.7;186.1276_20.8;188.0931_17.1;193.1208_25.4;198.0877_18.7;214.123_17.9 29 53 632 632_CNP0331570 0.012598731230567341 0.5139016773824623 InChI=1S/C15H18N2O2/c18-8-7-16-15(19)10-5-6-14-12(9-10)11-3-1-2-4-13(11)17-14/h5-6,9,17-18H,1-4,7-8H2,(H,16,19) 2121.0;348.0;448.0;2285.0;1673.0;2284.0;2550.0;2185.0;2285.0;1244.0;1324.0;1224.0;1224.0;1324.0;1144.0;2650.0;1144.0;1144.0;2184.0;2285.0;348.0;348.0;2021.0;1937.0;1144.0;1201.0;2184.0;713.0;305.0;920.0 2 84.0813:[C]([C])c([c][C])[n];88.0463:[C]([C]N=[C][O])[O];90.046:[C]([C]N=[C][O])[O];91.0544:[C]([C])c([c])[c][C][C];92.0576:[c]1[c][c][c][c]c1[n];95.0851:[C]([C][C][c][c][c])[C];103.0543:[C]1[C][C]c([c][c])[c][C]1;105.0696:[C]([C])c([c][c])[c][C][C];107.0854:[C]([C])c([c][c])[c][C][C];117.0572:[c]1[c][c][c]c2[c][c]nc12;118.0656:[C]1[C][C]c2[c][c]nc2[C]1;119.068:[C]1[C][C]c2[c][c]nc2[C]1;120.0802:[C]1[C][C]c2[c][c]nc2[C]1;128.0639:[C]([C]N=C(c([c])[c])[O])[O];130.064:[c]1[c][c][c]c2c([C])[c]nc12;133.1018:[C]1[C][C]c(c([c])[c][c])[c][C]1;141.052:[C]([C])c1[c]c2[c][c][c][c]c2n1;144.0814:[C]([C])c1[c]c2[c][c][c][c]c2n1;152.0622:[c][c]c([c][c])C(=N[C][C][O])[O];168.0795:[c]([c]c([c])C(=N[C][C][O])[O])[c][n];170.0962:[C]1[C][C]c2c3[c][c][c][c]c3nc2[C]1;171.0996:[C]1[C][C]c2c3[c][c][c][c]c3nc2[C]1;174.0552:[c]1[c]c([c]c([c])[c]1)C(=N[C][C][O])[O];175.0878:[C]1[C][C]c2c([c][c][C][O])[c]nc2[C]1;183.062:[c]1[c]c([c]c2c([C])[c]nc12)C(=N[C])[O];188.0931:[C]([C])c1[c]c2[c]c([c][c]c2n1)C(=[N])[O];193.1208:[C][C][C][c][c][c]c([c])C(=N[C][C][O])[O];198.0877:[C]1[C][C]c2c3[c]c([c][c]c3nc2[C]1)[C][O];214.123:[C]1[C][C]c2c3[c]c([c][c]c3nc2[C]1)C(=[N])[O];225.1494:[C]1[C][C]c2c3[c]c([c][c]c3nc2[C]1)[C]=N[C][C] 258.136827816 CNP0157706 C15H18N2O2 84.0813:[C5H7N+2H]+H+;88.0463:[C3H6NO2]+;90.046:[C3H6NO2+H]+H+;91.0544:[C7H8-H]+;92.0576:[C6H4N+H]+H+;95.0851:[C7H9+H]+H+;103.0543:[C8H8-H]+;105.0696:[C8H9]+;107.0854:[C8H9+H]+H+;117.0572:[C8H4N+2H]+H+;118.0656:[C8H9N-H]+;119.068:[C8H9N]+;120.0802:[C8H9N]+H+;128.0639:[C6H8NO2+H]+H+;130.064:[C9H6N+H]+H+;133.1018:[C10H10+2H]+H+;141.052:[C10H8N-H]+;144.0814:[C10H8N+H]+H+;152.0622:[C8H9NO2]+H+;168.0795:[C8H10N2O2+H]+H+;170.0962:[C12H12N]+;171.0996:[C12H12N]+H+;174.0552:[C10H9NO2-H]+;175.0878:[C11H11NO+H]+H+;183.062:[C11H8N2O-H]+;188.0931:[C11H9N2O+2H]+H+;193.1208:[C11H14NO2]+H+;198.0877:[C13H13NO-H]+;214.123:[C13H13N2O]+H+;225.1494:[C15H14N2+2H]+H+ UHFFFAOYSA WXFKWQAZHFKCKO 249.1218473372434 84.0813_25.8;88.0463_17.5;90.046_16.7;91.0544_915.8;92.0576_108.2;95.0851_22.1;103.0543_58.3;105.0696_40.0;107.0854_18.3;117.0572_21.2;118.0656_582.8;119.068_58.3;120.0802_108.2;128.0639_23.3;130.064_20.4;133.1018_20.0;141.052_25.4;144.0814_25.8;152.0622_18.7;168.0795_18.7;170.0962_149.9;171.0996_45.8;174.0552_17.9;175.0878_22.5;183.062_18.7;188.0931_17.1;193.1208_25.4;198.0877_18.7;214.123_17.9;225.1494_23.3 30 53 632 632_CNP0157706 0.012349333593479464 0.4610065281100954 InChI=1S/C15H18N2O2/c1-15(2,3)19-14(18)17-16-13-9-8-11-6-4-5-7-12(11)10-13/h4-10,16H,1-3H3,(H,17,18) 961.0;1224.0;1324.0;1487.0;713.0;611.0;2648.0;1584.0;653.0;753.0;1587.0;305.0;405.0;405.0;263.0;263.0;1772.0;1684.0;1784.0;720.0;820.0;920.0;1784.0;820.0;1584.0;1584.0 2 88.0463:[C]([C])([C])O[C][O];90.046:[c]1[c][c]c([c])[c][c]1;91.0544:[c]1[c][c]c([c])[c][c]1;92.0576:[c]1[c][c][c][c]c1[N];101.0588:C([C])([C])([C])O[C][O];103.0543:[C]([C])([C])OC(=[N])[O];105.0696:[c]([c])c([c])c([c])[c][c];110.0474:[c]([c])c([c])[N]N=[C][O];117.0572:[C]([C])([C])OC(=N[N])[O];118.0656:[C]([C])([C])OC(=N[N])[O];119.068:[c]([c])c1[c]c([c][c][c]1)[N];128.0639:[c]1[c][c]c2[c][c][c][c]c2[c]1;130.064:C([C])([C])([C])OC(=N[N])[O];133.1018:C([C])([C])([C])OC(=N[N])[O];141.052:[c]1[c][c]c2[c][c]c([c]c2[c]1)[N];144.0814:[c]1[c][c]c2[c][c]c([c]c2[c]1)[N];152.0622:c([c])([c])[N]N=C([O])O[C]([C])[C];153.1007:c([c])([c])[N]N=[C]OC([C])([C])[C];167.1066:[c]([c])c([c])[N]N=[C]OC([C])([C])[C];168.0795:[c]1[c][c]c2[c][c]c([c]c2[c]1)[N]N=[C];170.0962:[c]1[c][c]c2[c][c]c([c]c2[c]1)[N]N=[C];171.0996:[c]1[c][c]c2[c][c]c([c]c2[c]1)[N]N=[C];175.0878:[c]([c])c1[c]c([c][c]c1[c])[N]N=[C][O];183.062:[c]1[c][c]c2[c][c]c([c]c2[c]1)[N]N=[C][O];188.0931:[c]1[c][c][c][c]c1[N]N=[C]OC([C])([C])[C];214.123:[c]([c])c1[c]c([c][c][c]1)[N]N=[C]OC([C])([C])[C] 258.136827816 CNP0067289 C15H18N2O2 88.0463:[C4H7O2]+H+;90.046:[C7H5]+H+;91.0544:[C7H5+H]+H+;92.0576:[C6H4N+H]+H+;101.0588:[C5H10O2-H]+;103.0543:[C4H7NO2+H]+H+;105.0696:[C8H6+2H]+H+;110.0474:[C5H5N2O]+H+;117.0572:[C4H8N2O2]+H+;118.0656:[C4H8N2O2+H]+H+;119.068:[C8H6N+2H]+H+;128.0639:[C10H7]+H+;130.064:[C5H11N2O2-H]+;133.1018:[C5H11N2O2+H]+H+;141.052:[C10H8N-H]+;144.0814:[C10H8N+H]+H+;152.0622:[C7H10N2O2-2H]+;153.1007:[C8H11N2O+H]+H+;167.1066:[C9H12N2O+2H]+H+;168.0795:[C11H8N2]+;170.0962:[C11H8N2+H]+H+;171.0996:[C11H8N2+2H]+H+;175.0878:[C10H8N2O+2H]+H+;183.062:[C11H8N2O-H]+;188.0931:[C11H12N2O]+;214.123:[C13H14N2O]+ UHFFFAOYSA ZQSLCYVJCFVCTK 223.4800993495164 88.0463_17.5;90.046_16.7;91.0544_915.8;92.0576_108.2;101.0588_18.3;103.0543_58.3;105.0696_40.0;110.0474_38.7;117.0572_21.2;118.0656_582.8;119.068_58.3;128.0639_23.3;130.064_20.4;133.1018_20.0;141.052_25.4;144.0814_25.8;152.0622_18.7;153.1007_20.8;167.1066_17.9;168.0795_18.7;170.0962_149.9;171.0996_45.8;175.0878_22.5;183.062_18.7;188.0931_17.1;214.123_17.9 26 53 632 632_CNP0067289 0.011627379577655693 0.4027437054841115 InChI=1S/C15H18N2O2/c1-9(18)16-14-5-3-4-11-12-8-10(19-2)6-7-13(12)17-15(11)14/h6-8,14,17H,3-5H2,1-2H3,(H,16,18) 1256.0;1730.0;2184.0;2121.0;1629.0;1529.0;1529.0;1585.0;2121.0;1256.0;1325.0;1056.0;1256.0;1225.0;2284.0;665.0;765.0;865.0;796.0;865.0;1684.0;1324.0;2184.0;1056.0;613.0 2 84.0813:[C]([C])[C]N=[C][C];92.0576:[C]1[C][C][C]c([c]1)[n];95.0505:[c]([c][c][c][C])O[C];110.0474:C([C])(=N[C]([C])[c][n])[O];117.0572:[C]1[C][C][C]c2c1[c][c]n2;118.0656:[C]1[C][C][C]c2c1[c][c]n2;119.068:[C]1[C][C][C]c2c1[c][c]n2;120.0802:[C]1[C][C][C]([c][c]1)N=[C][C];121.0642:[c]1[c]c([c]c([c])[c]1)O[C];130.064:[c]1[c][c][c]c2c([C])[c]nc12;136.0756:[C]1[C][C][C]([c][c]1)N=C([C])[O];141.052:[C]([C])c1c2[c][c][c][c]c2n[c]1;144.0814:[C]([C])c1c2[c][c][c][c]c2n[c]1;153.1007:[C]1[C][C][C](c([c]1)[n])N=C([C])[O];167.1066:[C][C][C][C]([c]n[c][c])N=C([C])[O];168.0795:[C]1[C][C][C]c2c1c3[c][c][c][c]c3n2;170.0962:[C]1[C][C][C]c2c1c3[c][c][c][c]c3n2;171.0996:[C]1[C][C][C]c2c1c3[c][c][c][c]c3n2;175.0878:[C]([C])c1c2[c]c([c][c]c2n[c]1)O[C];183.062:[C]1[C][C][C]c2c1c3[c]c([c][c]c3n2)[O];186.1276:[C]1[C][C][C](c2c1c([c])c([c])n2)N=[C][C];188.0931:[C]1[C][C][C](c2c1[c]c([c])n2)N=C([C])[O];193.1208:[C]([C][C][C]N=C([C])[O])[c][c][c][c]O[C];198.0877:[c]1[c][c][c]c2c([C])c([C]N=C([C])[O])nc12;214.123:[C]1[C][C][C](c2c1c3[c]c([c][c]c3n2)O[C])[N] 258.136827816 CNP0405326 C15H18N2O2 84.0813:[C5H7N+2H]+H+;92.0576:[C6H8N-2H]+;95.0505:[C6H6O]+H+;110.0474:[C5H8N2O-2H]+;117.0572:[C8H8N-H]+;118.0656:[C8H8N]+;119.068:[C8H8N]+H+;120.0802:[C8H9N]+H+;121.0642:[C8H6O+2H]+H+;130.064:[C9H5N+2H]+H+;136.0756:[C8H11NO-H]+;141.052:[C10H7N]+;144.0814:[C10H7N+2H]+H+;153.1007:[C8H12N2O]+H+;167.1066:[C9H13N2O+H]+H+;168.0795:[C12H10N]+;170.0962:[C12H10N+H]+H+;171.0996:[C12H10N+2H]+H+;175.0878:[C11H11NO+H]+H+;183.062:[C12H11NO-2H]+;186.1276:[C12H12N2+H]+H+;188.0931:[C11H13N2O-H]+;193.1208:[C11H15NO2]+;198.0877:[C12H10N2O]+;214.123:[C13H14N2O]+ UHFFFAOYSA VAYAJAYMYDQCII 195.23628804771937 84.0813_25.8;92.0576_108.2;95.0505_20.4;110.0474_38.7;117.0572_21.2;118.0656_582.8;119.068_58.3;120.0802_108.2;121.0642_18.7;130.064_20.4;136.0756_28.7;141.052_25.4;144.0814_25.8;153.1007_20.8;167.1066_17.9;168.0795_18.7;170.0962_149.9;171.0996_45.8;175.0878_22.5;183.062_18.7;186.1276_20.8;188.0931_17.1;193.1208_25.4;198.0877_18.7;214.123_17.9 25 53 632 632_CNP0405326 0.011558412086662579 0.3841216934901018 InChI=1S/C15H18N2O2/c1-3-4-15(18)16-8-7-11-10-17-14-9-12(19-2)5-6-13(11)14/h3-6,9-10,17H,7-8H2,1-2H3,(H,16,18) 1684.0;1584.0;305.0;908.0;908.0;1837.0;1684.0;613.0;2649.0;808.0;1673.0;908.0;908.0;1529.0;1529.0;1585.0;1773.0;808.0;1324.0;765.0;765.0;1225.0;2649.0 2 92.0576:[C]([C])=[C][C]=N[C][C];95.0505:[c][c]c([c][c])O[C];110.0474:[C]([C][c][c][n])N=[C][O];117.0572:[c]1[c][c][c]c2c1[c][c]n2;118.0656:[C][C]c1[c]nc([c])c1[c];119.068:[C][C]c1[c]nc([c])c1[c];120.0802:[C]([C])=[C][C]=N[C][C][c][c];121.0642:[c]1[c]c([c][c]c1[c])O[C];130.064:[c]1[c][c][c]c2c1c([C])[c]n2;136.0756:[c]1[c]c([c]c([c]1)n[c])O[C];141.052:[c]1[c][c][c]c2c1c([C][C])[c]n2;144.0814:[c]1[c][c][c]c2c1c([C][C])[c]n2;153.1007:[C]([C])=[C]C(=N[C][C][c][c][n])[O];167.1066:[C]([C])=[C]C(=N[C][C]c([c][n])[c])[O];170.0962:[C]([C])=[C][C]=N[C][C]c1[c]n[c]c1[c];171.0996:[C]([C])=[C][C]=N[C][C]c1[c]n[c]c1[c];175.0878:[c]1[c]c([c]c2c1c([C][C])[c]n2)O[C];183.062:[c]1[c][c][c]c2c1c([C][C]N=[C][O])[c]n2;186.1276:[C]([C])=[C][C]=N[C][C]c1[c]nc([c])c1[c];188.0931:[c]1[c]c([c]c2c1c([C][C][N])[c]n2)O[C];193.1208:[C]([C])=[C]C(=N[C][C]c([c][n])[c][c][c])[O];198.0877:[c]1[c]c([c]c2c1c([C][C]N=[C])[c]n2)O[C];214.123:[C](=[C])C(=N[C][C]c1[c]nc2[c][c][c][c]c12)[O] 258.136827816 CNP0385842 C15H18N2O2 92.0576:[C6H8N-2H]+;95.0505:[C6H6O]+H+;110.0474:[C5H7N2O-H]+;117.0572:[C8H4N+2H]+H+;118.0656:[C8H8N]+;119.068:[C8H8N]+H+;120.0802:[C8H9N]+H+;121.0642:[C8H6O+2H]+H+;130.064:[C9H6N+H]+H+;136.0756:[C8H8NO+H]+H+;141.052:[C10H8N-H]+;144.0814:[C10H8N+H]+H+;153.1007:[C8H12N2O]+H+;167.1066:[C9H12N2O+2H]+H+;170.0962:[C11H11N2-H]+;171.0996:[C11H11N2]+;175.0878:[C11H12NO]+H+;183.062:[C11H9N2O-2H]+;186.1276:[C12H12N2+H]+H+;188.0931:[C11H12N2O]+;193.1208:[C11H14N2O+2H]+H+;198.0877:[C12H11N2O-H]+;214.123:[C13H11N2O+2H]+H+ UHFFFAOYSA IOAMOUWMPXAFTO 186.2089775070857 92.0576_108.2;95.0505_20.4;110.0474_38.7;117.0572_21.2;118.0656_582.8;119.068_58.3;120.0802_108.2;121.0642_18.7;130.064_20.4;136.0756_28.7;141.052_25.4;144.0814_25.8;153.1007_20.8;167.1066_17.9;170.0962_149.9;171.0996_45.8;175.0878_22.5;183.062_18.7;186.1276_20.8;188.0931_17.1;193.1208_25.4;198.0877_18.7;214.123_17.9 23 53 632 632_CNP0385842 0.011360024363888478 0.3740535102850953 InChI=1S/C15H18N2O2/c1-19-12-4-5-14-13(8-12)11(9-17-14)6-7-16-15(18)10-2-3-10/h4-5,8-10,17H,2-3,6-7H2,1H3,(H,16,18) 1684.0;1584.0;305.0;908.0;908.0;2184.0;1684.0;613.0;2184.0;808.0;1673.0;1156.0;908.0;1529.0;1529.0;1585.0;1773.0;808.0;1324.0;765.0;765.0;1225.0 2 92.0576:[C]1[C][C]1[C]=N[C][C];95.0505:[c][c]c([c][c])O[C];110.0474:[C]([C][c][c][n])N=[C][O];117.0572:[c]1[c][c][c]c2[c][c]nc12;118.0656:[C][C]c1[c]nc([c])c1[c];119.068:[C][C]c1[c]nc([c])c1[c];120.0802:[C]1[C][C]1[C]=N[C][C][c][c];121.0642:[c]1[c]c([c]c([c])[c]1)O[C];130.064:[c]1[c][c][c]c2c([C])[c]nc12;136.0756:[c]1[c]c([c][c]c1n[c])O[C];141.052:[c]1[c][c][c]c2c([C][C])[c]nc12;144.0814:[c]1[c][c][c]c2c([C][C])[c]nc12;153.1007:[C]1[C][C]1C(=N[C][C][c][c][n])[O];170.0962:[C]1[C][C]1[C]=N[C][C]c2[c]nc([c])[c]2;171.0996:[C]1[C][C]1[C]=N[C][C]c2[c]nc([c])[c]2;175.0878:[c]1[c]c([c]c2c([C][C])[c]nc12)O[C];183.062:[c]1[c][c][c]c2c([C][C]N=[C][O])[c]nc12;186.1276:[C]1[C][C]1[C]=N[C][C]c2[c]nc([c])c2[c];188.0931:[c]1[c]c([c]c2c([C][C][N])[c]nc12)O[C];193.1208:[C]([C][c][c][c][c]O[C])N=C([C]([C])[C])[O];198.0877:[c]1[c]c([c]c2c([C][C]N=[C])[c]nc12)O[C];214.123:[c]1[c][c][c]c2c([C][C]N=C([C][C])[O])[c]nc12 258.136827816 CNP0251398 C15H18N2O2 92.0576:[C6H8N-2H]+;95.0505:[C6H6O]+H+;110.0474:[C5H7N2O-H]+;117.0572:[C8H4N+2H]+H+;118.0656:[C8H8N]+;119.068:[C8H8N]+H+;120.0802:[C8H9N]+H+;121.0642:[C8H6O+2H]+H+;130.064:[C9H6N+H]+H+;136.0756:[C8H8NO+H]+H+;141.052:[C10H8N-H]+;144.0814:[C10H8N+H]+H+;153.1007:[C8H12N2O]+H+;170.0962:[C11H11N2-H]+;171.0996:[C11H11N2]+;175.0878:[C11H12NO]+H+;183.062:[C11H9N2O-2H]+;186.1276:[C12H12N2+H]+H+;188.0931:[C11H12N2O]+;193.1208:[C11H14NO2]+H+;198.0877:[C12H11N2O-H]+;214.123:[C13H12N2O+H]+H+ UHFFFAOYSA HSOHROOUHRUSJR 181.3282687844825 92.0576_108.2;95.0505_20.4;110.0474_38.7;117.0572_21.2;118.0656_582.8;119.068_58.3;120.0802_108.2;121.0642_18.7;130.064_20.4;136.0756_28.7;141.052_25.4;144.0814_25.8;153.1007_20.8;170.0962_149.9;171.0996_45.8;175.0878_22.5;183.062_18.7;186.1276_20.8;188.0931_17.1;193.1208_25.4;198.0877_18.7;214.123_17.9 22 53 632 632_CNP0251398 0.01131420001928953 0.3481267644536771 InChI=1S/C15H18N2O2/c1-18-14-8-12(16)5-3-10(14)7-11-4-6-13(17)9-15(11)19-2/h3-6,8-9H,7,16-17H2,1-2H3 1784.0;1584.0;1584.0;1529.0;1224.0;808.0;1729.0;1572.0;1784.0;1529.0;1324.0;1529.0;820.0;1584.0;1684.0;1784.0;2548.0;753.0;1584.0;348.0;1684.0;1684.0 2 92.0576:[c]1[c][c][c][c]c1[N];95.0505:[c][c][c]c([c])O[C];117.0572:[c]1[c]c([C][c])[c][c]c1[N];118.0656:[c]1[c]c([C][c])[c][c]c1[N];119.068:[c]1[c]c([C][c])[c][c]c1[N];120.0802:[c]([c][c][C][c][c])c([c])[N];121.0642:[c]1[c]c([C])c([c][c]1)O[C];130.064:[c]1[c]c([C][c][c])[c][c]c1[N];136.0756:[c]1[c]c([C])c([c]c1[N])O[C];141.052:[c][c][c][C]c1[c][c]c([c][c]1)[N];144.0814:[c][c][c][C]c1[c][c]c([c][c]1)[N];168.0795:[c]([c][c][C]c1[c][c]c([c][c]1)[N])[c][N];170.0962:[c]([c][c][C]c1[c][c]c([c][c]1)[N])[c][N];171.0996:[c]([c][c][C]c1[c][c]c([c][c]1)[N])[c][N];174.0552:[c]1[c]c([C][c][c]O[C])c([c][c]1)O[C];175.0878:[c][c][c][C]c1[c][c]c([c]c1O[C])[N];183.062:[c]([c][c][C]c1[c][c]c([c]c1O[C])[N])[c];186.1276:[c]([c][c][C]c1[c][c]c([c][c]1)[N])c([c])[N];188.0931:[c]1[c]c([C]c([c])[c]O[C])c([c][c]1)O[C];193.1208:[c]1[c]c([C][c][c]O[C])c([c]c1[N])O[C];198.0877:[c]([c][c][C]c1[c][c]c([c]c1O[C])[N])[c][c];214.123:[c]1[c]c([C]c2[c][c]c([c]c2[O])[N])[c][c]c1[N] 258.136827816 CNP0052086 C15H18N2O2 92.0576:[C6H4N+H]+H+;95.0505:[C6H6O]+H+;117.0572:[C8H6N]+H+;118.0656:[C8H6N+H]+H+;119.068:[C8H6N+2H]+H+;120.0802:[C8H8N+H]+H+;121.0642:[C8H7O+H]+H+;130.064:[C9H7N]+H+;136.0756:[C8H10NO]+;141.052:[C10H8N-H]+;144.0814:[C10H8N+H]+H+;168.0795:[C11H10N2-2H]+;170.0962:[C11H10N2]+;171.0996:[C11H10N2]+H+;174.0552:[C11H10O2]+;175.0878:[C11H12NO]+H+;183.062:[C12H11NO-2H]+;186.1276:[C12H11N2+2H]+H+;188.0931:[C12H11O2]+H+;193.1208:[C11H13NO2+H]+H+;198.0877:[C13H12NO]+;214.123:[C13H12N2O+H]+H+ UHFFFAOYSA JONHCPXLZRZWKC 168.75987467091522 92.0576_108.2;95.0505_20.4;117.0572_21.2;118.0656_582.8;119.068_58.3;120.0802_108.2;121.0642_18.7;130.064_20.4;136.0756_28.7;141.052_25.4;144.0814_25.8;168.0795_18.7;170.0962_149.9;171.0996_45.8;174.0552_17.9;175.0878_22.5;183.062_18.7;186.1276_20.8;188.0931_17.1;193.1208_25.4;198.0877_18.7;214.123_17.9 22 53 632 632_CNP0052086 0.010753468003441433 1.0 InChI=1S/C14H16N2O2/c1-3-11-14(18)16(2)12(13(17)15-11)9-10-7-5-4-6-8-10/h3-8,12H,9H2,1-2H3,(H,15,17) 348.0;958.0;1058.0;1877.0;1521.0;1213.0;710.0;1324.0;653.0 2 91.0542:[c]1[c][c][c]c([c]1)[C];118.0648:[c]1[c][c][c]c([c]1)[C][C][N];120.0808:[c]1[c][c][c]c([c]1)[C][C][N];136.0773:[C]([C])=[C]N=C([C][C][c][c])[O];169.0492:[c]1[c][c][c]c([c]1)[C][C]([C])N([C])[C]=O;172.1102:[C]([C])=[C]N=[C][C][C]c1[c][c][c][c][c]1;175.0854:[c]1[c][c][c]c([c]1)[C][C](C(=[N])[O])[N][C];181.0868:[C]([C])=C1C(N([C])[C]([C][c])C(=N1)[O])=O;217.1337:[C]([C])=[C]N=C([C]([C]c1[c][c][c][c][c]1)[N][C])[O] 244.121177752 CNP0080870 C14H16N2O2 91.0542:[C7H7]+;118.0648:[C8H8N]+;120.0808:[C8H8N+H]+H+;136.0773:[C8H9NO]+H+;169.0492:[C11H9NO-2H]+;172.1102:[C12H11N+2H]+H+;175.0854:[C10H12N2O-H]+;181.0868:[C9H11N2O2+H]+H+;217.1337:[C13H16N2O]+H+ UHFFFAOYSA BMQAHUYSWMCDPJ 322.3406265615984 91.0542_999.0;118.0648_614.8;120.0808_249.8;136.0773_163.3;169.0492_109.5;172.1102_119.1;175.0854_109.5;181.0868_88.4;217.1337_730.0 9 13 571 571_CNP0080870 1.0 0.9671951185127684 InChI=1S/C14H16N2O2/c1-9(2)13-14(18)16-11(8-15-13)7-10-3-5-12(17)6-4-10/h3-6,8-9,17H,7H2,1-2H3,(H,16,18) 808.0;1377.0;1877.0;958.0;1521.0;1877.0;1101.0;1213.0;1977.0;653.0 2 91.0542:[c]1[c]c([c][c][c]1)[C];118.0648:[c]1[c]c([c][c][c]1)[C][c][n];120.0808:[C]([C])([C])[c]n[c][c][C][c];136.0773:[C]([C])([C])c(c=O)n[c][c][C];169.0492:[c]1[c]c([c][c][c]1)[C]c([c][n])nc=O;172.1102:[c][c]c([c][c])[C][c][c]n[c][C]([C])[C];175.0854:[c]1[c]c([c][c]c1[O])[C]c([c]n[c])[n];181.0868:[c]1[c]c([c][c][c]1)[C][c][c]n[c][C]([C])[C];189.1394:[c][c]c([c][c])[C]c([c]n[c][C]([C])[C])[n];217.1337:[c]1[c]c([c][c]c1[O])[C]c([c]n[c][C]([C])[C])[n] 244.121177752 CNP0315518 C14H16N2O2 91.0542:[C7H5+H]+H+;118.0648:[C8H6N+H]+H+;120.0808:[C8H10N]+;136.0773:[C8H10NO]+;169.0492:[C10H7N2O-2H]+;172.1102:[C12H14N]+;175.0854:[C10H9N2O+H]+H+;181.0868:[C13H13N-2H]+;189.1394:[C12H15N2+H]+H+;217.1337:[C13H16N2O]+H+ UHFFFAOYSA OVNQNQOVBVQZCE 311.76628050872523 91.0542_999.0;118.0648_614.8;120.0808_249.8;136.0773_163.3;169.0492_109.5;172.1102_119.1;175.0854_109.5;181.0868_88.4;189.1394_76.8;217.1337_730.0 10 13 571 571_CNP0315518 0.006083934872982894 0.9451280262549724 InChI=1S/C14H16N2O2/c17-13-10-15(9-11-5-2-1-3-6-11)14(18)12-7-4-8-16(12)13/h1-3,5-6,12H,4,7-10H2 305.0;753.0;653.0;1934.0;1306.0;1324.0;1553.0;653.0 2 91.0542:[c]1[c][c][c]c([c]1)[C];118.0648:[c]1[c][c][c]c([c]1)[C][N][C];120.0808:[c]1[c][c][c]c([c]1)[C][N][C];136.0773:[c]([c])c([c][c])[C][N][C][C]=O;175.0854:[c]1[c][c][c]c([c]1)[C][N]C([C][N][C])=O;181.0868:[C]1[C][C]N2[C]1C(N([C][c])[C]C2=O)=O;189.1394:[c]1[c][c][c]c([c]1)[C][N][C][C]2[C][C][C][N]2;217.1337:[c]1[c][c][c]c([c]1)[C]N([C])C([C]2[C][C][C][N]2)=O 244.121177752 CNP0369825 C14H16N2O2 91.0542:[C7H7]+;118.0648:[C8H9N-H]+;120.0808:[C8H9N]+H+;136.0773:[C8H8NO+H]+H+;175.0854:[C10H10N2O]+H+;181.0868:[C9H11N2O2+H]+H+;189.1394:[C12H14N2+2H]+H+;217.1337:[C13H16N2O]+H+ UHFFFAOYSA NELSGUAWZIBOMG 304.6531601639547 91.0542_999.0;118.0648_614.8;120.0808_249.8;136.0773_163.3;175.0854_109.5;181.0868_88.4;189.1394_76.8;217.1337_730.0 8 13 571 571_CNP0369825 0.005340566742596445 0.9206012832904854 InChI=1S/C14H16N2O2/c1-2-13(17)15-7-10-6-11(9-15)12-4-3-5-14(18)16(12)8-10/h2-5,10-11H,1,6-9H2 1406.0;1449.0;1349.0;796.0;1148.0;958.0;1349.0;1760.0;653.0 2 91.0542:[c]([c][c])[c][C]([C])[C];118.0648:[c]([c][c])c1[C][C][C][C]n1;120.0808:[c]([c][c])c1[C][C][C][C]n1;136.0773:[C](=[C])C(N1[C][C][C][C][C]1)=O;172.1102:[c]1[c][c][c]n2[C][C]3[C][C]([C][N][C]3)c12;175.0854:[c]1[c][c]c(n2[C][C][C][C]([C][N])c12)=O;181.0868:[C](=[C])C(N([C][C]([C])[C]nc=O)[C])=O;189.1394:[C](=[C])[C]N1[C][C]2[C][C]([C]1)c([c][c])n[C]2;217.1337:[C](=[C])C(N1[C][C]2[C][C]([C]1)c([c][c][c])n[C]2)=O 244.121177752 CNP0348280 C14H16N2O2 91.0542:[C7H8-H]+;118.0648:[C8H9N-H]+;120.0808:[C8H9N]+H+;136.0773:[C8H11NO-H]+;172.1102:[C11H13N2-H]+;175.0854:[C10H11N2O]+;181.0868:[C9H12N2O2]+H+;189.1394:[C12H15N2+H]+H+;217.1337:[C13H16N2O]+H+ UHFFFAOYSA WGUJNWLWQJNXIE 296.7471944692666 91.0542_999.0;118.0648_614.8;120.0808_249.8;136.0773_163.3;172.1102_119.1;175.0854_109.5;181.0868_88.4;189.1394_76.8;217.1337_730.0 9 13 571 571_CNP0348280 0.0043132087528814445 0.8501470162662516 InChI=1S/C14H16N2O2/c17-13-12-7-4-8-16(12)14(18)11(15-13)9-10-5-2-1-3-6-10/h1-3,5-6,11-12H,4,7-9H2,(H,15,17) 348.0;961.0;1061.0;1877.0;1584.0;1324.0;653.0 2 91.0542:[c]1[c][c][c]c([c]1)[C];118.0648:[c]1[c][c][c]c([c]1)[C][C][N];120.0808:[c]1[c][c][c]c([c]1)[C][C][N];136.0773:[C]1[C][C]N([C]1)C([C][C][c])=O;175.0854:[C]1[C][C]N2[C]1[C]=N[C]([C][c][c])C2=O;181.0868:[C]1[C][C]N2[C]1C(=N[C]([C][c])C2=O)[O];217.1337:[c]1[c][c][c]c([c]1)[C][C]N=C([C]2[C][C][C][N]2)[O] 244.121177752 CNP0184686 C14H16N2O2 91.0542:[C7H7]+;118.0648:[C8H8N]+;120.0808:[C8H8N+H]+H+;136.0773:[C8H10NO]+;175.0854:[C10H10N2O]+H+;181.0868:[C9H11N2O2+H]+H+;217.1337:[C13H16N2O]+H+ UHFFFAOYSA QZBUWPVZSXDWSB 274.0369218927369 91.0542_999.0;118.0648_614.8;120.0808_249.8;136.0773_163.3;175.0854_109.5;181.0868_88.4;217.1337_730.0 7 13 571 571_CNP0184686 0.004145693693615762 0.8498189561412723 InChI=1S/C14H16N2O2/c1-4-18-14(17)12(10-15)9-11-5-7-13(8-6-11)16(2)3/h5-9H,4H2,1-3H3 1060.0;1017.0;917.0;348.0;2167.0;348.0;653.0;1303.0;1833.0 2 87.0428:[C]([C])OC([C])=O;91.0542:[c]1[c]c([c][c][c]1)[C];118.0648:[c]1[c]c([c][c]c1[N][C])[C];120.0808:[c]1[c][c][c][c]c1N([C])[C];136.0773:[C]([C])O[C]C(=[C][c][c])C#N;172.1102:[c]1[c]c([c][c]c1N([C])[C])[C]=[C]C#N;175.0854:[C]([C])OC([C]=[C]c1[c][c][c][c][c]1)=O;181.0868:[c]1[c]c([c][c]c1N([C])[C])[C]=C(C#N)[C];217.1337:[C]([C])O[C]C(=[C]c1[c][c]c([c][c]1)N([C])[C])[C] 244.121177752 CNP0067280 C14H16N2O2 87.0428:[C4H5O2+H]+H+;91.0542:[C7H5+H]+H+;118.0648:[C8H8N]+;120.0808:[C8H10N]+;136.0773:[C8H7NO+2H]+H+;172.1102:[C11H11N2]+H+;175.0854:[C11H10O2]+H+;181.0868:[C12H11N2-2H]+;217.1337:[C14H16NO+2H]+H+ UHFFFAOYSA UWWFWHASAAPOLK 273.93117478650123 87.0428_78.8;91.0542_999.0;118.0648_614.8;120.0808_249.8;136.0773_163.3;172.1102_119.1;175.0854_109.5;181.0868_88.4;217.1337_730.0 9 13 571 571_CNP0067280 0.0039409317260754965 0.8272420477716959 InChI=1S/C14H16N2O2/c1-9(17)8-12-10-4-2-3-5-11(10)15-14-13(18)6-7-16(12)14/h2-5,12-13,18H,6-8H2,1H3 1058.0;1266.0;1466.0;1321.0;1201.0;908.0;653.0;908.0;1596.0 2 91.0542:[c]1[c][c]c([c][c]1)[C];118.0648:[c]1[c][c]c(c([c]1)[N])[C][C];120.0808:[c]1[c][c]c(c([c]1)[N])[C][C];136.0773:[C]1[C][C][C]N1[C][C]C([C])=O;169.0492:[c]1[c][c]c2c([c]1)N=[C][N][C]2[C][C]=O;172.1102:[c]1[c][c]c2c([c]1)N=C3[C][C][C]N3[C]2;175.0854:[c]1[c][c][c]c([c]1)N=C2[C]([C][C][N]2)[O];181.0868:[c]1[c][c]c2c([c]1)N=C3[C][C][C]N3[C]2[C];217.1337:[c]1[c][c]c2c([c]1)N=C([C]([C])[O])[N][C]2[C][C][C] 244.121177752 CNP0231441 C14H16N2O2 91.0542:[C7H5+H]+H+;118.0648:[C8H7N]+H+;120.0808:[C8H7N+2H]+H+;136.0773:[C8H10NO]+;169.0492:[C10H7N2O-2H]+;172.1102:[C11H9N2+2H]+H+;175.0854:[C10H10N2O]+H+;181.0868:[C12H11N2-2H]+;217.1337:[C13H14N2O+2H]+H+ UHFFFAOYSA XCVYWXLCLJENRL 266.65371999682816 91.0542_999.0;118.0648_614.8;120.0808_249.8;136.0773_163.3;169.0492_109.5;172.1102_119.1;175.0854_109.5;181.0868_88.4;217.1337_730.0 9 13 571 571_CNP0231441 0.003954729541263398 0.8194073850888489 InChI=1S/C14H16N2O2/c1-4-11-8(2)15-13-6-5-10(16-9(3)17)7-12(13)14(11)18/h5-7H,4H2,1-3H3,(H,15,18)(H,16,17) 1158.0;1213.0;1465.0;1224.0;853.0;1148.0;960.0;696.0 2 101.0033:[c]1[c][c][c]c([c]1)c=O;118.0648:[c]1[c]c([c][c][c]1)N=[C][C];120.0808:[c]1[c][c][c][c]c1n[c][C];136.0773:[C]([C])c1c([C])n[c][c]c1=O;169.0492:[c]1[c][c][c]c2c1nc([C])c([C])c2=O;172.1102:[C]([C])c1c([C])nc2[c][c][c][c]c2[c]1;175.0854:[c]1[c]c([c][c]c1n[c][C])N=C([C])[O];217.1337:[C]([C])[c]c([C])nc1[c][c]c([c][c]1)N=C([C])[O] 244.121177752 CNP0332623 C14H16N2O2 101.0033:[C7H3O-2H]+;118.0648:[C8H5N+2H]+H+;120.0808:[C8H7N+2H]+H+;136.0773:[C8H9NO]+H+;169.0492:[C11H9NO-2H]+;172.1102:[C12H12N+H]+H+;175.0854:[C10H11N2O]+;217.1337:[C13H16N2O]+H+ UHFFFAOYSA IDTIDICFFKDZSP 264.1282899187405 101.0033_99.9;118.0648_614.8;120.0808_249.8;136.0773_163.3;169.0492_109.5;172.1102_119.1;175.0854_109.5;217.1337_730.0 8 13 571 571_CNP0332623 0.003978225543321563 0.7996350247280151 InChI=1S/C14H16N2O2/c1-8(17)3-5-11-9(2)16-13-6-4-10(15)7-12(13)14(11)18/h4,6-7H,3,5,15H2,1-2H3,(H,16,18) 1058.0;1365.0;1496.0;753.0;1091.0;448.0;696.0 2 101.0033:[c]1[c][c][c]c([c]1)c=O;118.0648:[c]1[c][c][c][c]c1n[c][C];136.0773:[C]([C][C][C])c(c([C])[n])c=O;169.0492:[c]1[c][c][c]c2c1nc([C])c([C])c2=O;172.1102:[c]1[c]c([c]c2c1nc([C])c([C])[c]2)[N];175.0854:[c]1[c]c([c]c2c1nc([C])[c]c2=O)[N];217.1337:[C]([C]C([C])=O)[c]c([C])nc1[c][c]c([c][c]1)[N] 244.121177752 CNP0378936 C14H16N2O2 101.0033:[C7H2O-H]+;118.0648:[C8H6N+H]+H+;136.0773:[C8H11NO-H]+;169.0492:[C11H8NO-H]+;172.1102:[C11H11N2]+H+;175.0854:[C10H9N2O+H]+H+;217.1337:[C13H16N2O]+H+ UHFFFAOYSA KPXPUAOOEMFAQW 257.7548548914276 101.0033_99.9;118.0648_614.8;136.0773_163.3;169.0492_109.5;172.1102_119.1;175.0854_109.5;217.1337_730.0 7 13 571 571_CNP0378936 0.003940458616486306 0.7964925702143472 InChI=1S/C14H16N2O2/c1-2-18-14(17)12-7-10-9-5-3-4-6-11(9)16-13(10)8-15-12/h3-6,12,15-16H,2,7-8H2,1H3 653.0;2184.0;1877.0;2077.0;2068.0;1113.0;348.0;1684.0;1303.0;1596.0 2 87.0428:[C]([C])OC([C])=O;91.0542:[c]([c][c][c][c][C])[c];118.0648:[c]([c])c1[c]c([C])c([C])n1;120.0808:[c]([c])c1[c]c([C])c([C])n1;136.0773:[C]([C])O[C][C]1[C][c][c][C][N]1;169.0492:[c]1[c][c]c2c([C][C][C]=O)[c]nc2[c]1;172.1102:[c]1[c][c]c2c3[C][C][N][C]c3nc2[c]1;175.0854:[c]([c])c1[c]c2[C][C]([C]=O)[N][C]c2n1;181.0868:[c]1[c][c]c2c3[C][C]([C])[N][C]c3nc2[c]1;217.1337:[C]([C])O[C][C]([C]c1c2[c][c][c][c]c2n[c]1)[N] 244.121177752 CNP0109819 C14H16N2O2 87.0428:[C4H6O2]+H+;91.0542:[C7H6]+H+;118.0648:[C8H7N]+H+;120.0808:[C8H7N+2H]+H+;136.0773:[C8H11NO-H]+;169.0492:[C11H8NO-H]+;172.1102:[C11H11N2]+H+;175.0854:[C10H9N2O+H]+H+;181.0868:[C12H11N2-2H]+;217.1337:[C13H14N2O+2H]+H+ UHFFFAOYSA IDYXWUNHHTZQSB 256.7419141345506 87.0428_78.8;91.0542_999.0;118.0648_614.8;120.0808_249.8;136.0773_163.3;169.0492_109.5;172.1102_119.1;175.0854_109.5;181.0868_88.4;217.1337_730.0 10 13 571 571_CNP0109819 0.004069416287964226 0.7850300133303936 InChI=1S/C14H16N2O2/c1-18-9-14(17)16-7-6-13-11(8-16)10-4-2-3-5-12(10)15-13/h2-5,15H,6-9H2,1H3 2141.0;1834.0;1934.0;2068.0;1201.0;305.0;1672.0;1291.0;1596.0 2 91.0542:[c]([c][c][c][c][C])[c];118.0648:[C][C]c1c([C])c([c])[c]n1;120.0808:[C][C]c1c([C])c([c])[c]n1;136.0773:[C]1[C][c][c][C]N1[C][C]O[C];169.0492:[c]1[c][c]c2c([C][N][C]=O)[c]nc2[c]1;172.1102:[c]1[c][c]c2c3[C][N][C][C]c3nc2[c]1;175.0854:[c]([c])c1[c]c2[C]N([C][C]c2n1)[C]=O;181.0868:[c]1[c][c]c2c3[C]N([C][C]c3nc2[c]1)[C];217.1337:[c]1[c][c]c2c([C][N][C][C]O[C])c([C])nc2[c]1 244.121177752 CNP0124964 C14H16N2O2 91.0542:[C7H6]+H+;118.0648:[C8H8N]+;120.0808:[C8H8N+H]+H+;136.0773:[C8H11NO-H]+;169.0492:[C10H7N2O-2H]+;172.1102:[C11H11N2]+H+;175.0854:[C10H9N2O+H]+H+;181.0868:[C12H11N2-2H]+;217.1337:[C13H14N2O+2H]+H+ UHFFFAOYSA PMHXFMFLKLCCDZ 253.047066366579 91.0542_999.0;118.0648_614.8;120.0808_249.8;136.0773_163.3;169.0492_109.5;172.1102_119.1;175.0854_109.5;181.0868_88.4;217.1337_730.0 9 13 571 571_CNP0124964 0.003984992075077437 0.7842883322483387 InChI=1S/C14H16N2O2/c1-2-18-14(17)16-8-7-13-11(9-16)10-5-3-4-6-12(10)15-13/h3-6,15H,2,7-9H2,1H3 2141.0;1834.0;1934.0;2068.0;1213.0;305.0;1684.0;1303.0;1596.0 2 91.0542:[c]([c][c][c][c][C])[c];118.0648:[C][C]c1c([C])c([c])[c]n1;120.0808:[C][C]c1c([C])c([c])[c]n1;136.0773:[C]([C])O[C]N1[C][C][c][c][C]1;169.0492:[c]1[c][c]c2c([C][N][C]=O)[c]nc2[c]1;172.1102:[c]1[c][c]c2c3[C][N][C][C]c3nc2[c]1;175.0854:[c]([c])c1[c]c2[C]N([C][C]c2n1)[C]=O;181.0868:[c]1[c][c]c2c3[C]N([C][C]c3nc2[c]1)[C];217.1337:[C]([C])O[C][N][C]c1c2[c][c][c][c]c2nc1[C] 244.121177752 CNP0366142 C14H16N2O2 91.0542:[C7H6]+H+;118.0648:[C8H8N]+;120.0808:[C8H8N+H]+H+;136.0773:[C8H11NO-H]+;169.0492:[C10H7N2O-2H]+;172.1102:[C11H11N2]+H+;175.0854:[C10H9N2O+H]+H+;181.0868:[C12H11N2-2H]+;217.1337:[C13H14N2O+2H]+H+ UHFFFAOYSA AKPNWVKYAAVIIB 252.80799242188056 91.0542_999.0;118.0648_614.8;120.0808_249.8;136.0773_163.3;169.0492_109.5;172.1102_119.1;175.0854_109.5;181.0868_88.4;217.1337_730.0 9 13 571 571_CNP0366142 0.003964887709745447 0.7657016875908871 InChI=1S/C14H16N2O2/c1-2-10-13-9(7-12(15-10)14(17)18)8-5-3-4-6-11(8)16-13/h3-6,10,12,15-16H,2,7H2,1H3,(H,17,18) 2184.0;1877.0;1877.0;1585.0;1013.0;653.0;1584.0;896.0;1639.0 2 91.0542:[c]([c][c][c][c][C])[c];118.0648:[C]([C])[C]c1[c][c]c([c])n1;120.0808:[C]([C])[C]c1c([C])[c][c]n1;136.0773:[C]([C])[C]1[c][c][C][C]([C]=O)[N]1;169.0492:[c]1[c][c]c2c([C][C][C]=O)[c]nc2[c]1;172.1102:[C]([C])[C](c1[c]c2[c][c][c][c]c2n1)[N];175.0854:[C]([C])[C]1c2c([C][C]([C]=O)[N]1)[c][c]n2;181.0868:[c]1[c][c]c2c3[C][C][N][C]([C])c3nc2[c]1;217.1337:[C]([C])[C](c1[c]c2[c][c][c][c]c2n1)[N][C][C][O] 244.121177752 CNP0349907 C14H16N2O2 91.0542:[C7H6]+H+;118.0648:[C8H8N]+;120.0808:[C8H9N]+H+;136.0773:[C8H9NO]+H+;169.0492:[C11H7NO]+;172.1102:[C11H12N2]+;175.0854:[C10H10N2O]+H+;181.0868:[C12H11N2-2H]+;217.1337:[C13H14N2O+2H]+H+ UHFFFAOYSA OOJCKCNYTLTQGT 246.81676173731984 91.0542_999.0;118.0648_614.8;120.0808_249.8;136.0773_163.3;169.0492_109.5;172.1102_119.1;175.0854_109.5;181.0868_88.4;217.1337_730.0 9 13 571 571_CNP0349907 0.004055149492984586 0.7639902444981469 InChI=1S/C14H16N2O2/c1-4-13(17)15-11-7-12-10(5-9(11)3)8(2)6-14(18)16-12/h5-7H,4H2,1-3H3,(H,15,17)(H,16,18) 1630.0;1684.0;1584.0;1324.0;1161.0;1685.0;1225.0;1785.0;1325.0 2 91.0542:c1([C])[c][c][c][c][c]1;118.0648:[C]([C])[C]=Nc([c])c([C])[c];120.0808:[C]([C])[C]=Nc([c])c([C])[c];136.0773:[C]([C])C(=Nc([c])c([C])[c])[O];169.0492:[c]1[c]c(nc2[c]c(c([C])[c]c12)[N])[O];172.1102:[C]([C])[C]=Nc1[c][c]c([c]c1[C])[c][C];175.0854:[C]([C])C(=Nc1[c]c([c][c]c1[C])[n])[O];181.0868:[C]([C])[C]=Nc1[c][c]c([c]c1[C])c([C])[c];217.1337:[C]([C])C(=Nc1[c]c(c([c]c1[C])c([C])[c])[n])[O] 244.121177752 CNP0369566 C14H16N2O2 91.0542:[C7H5+H]+H+;118.0648:[C8H9N-H]+;120.0808:[C8H9N]+H+;136.0773:[C8H11NO-H]+;169.0492:[C10H7N2O-2H]+;172.1102:[C12H12N+H]+H+;175.0854:[C10H11N2O]+;181.0868:[C13H13N-2H]+;217.1337:[C13H15N2O+H]+H+ UHFFFAOYSA AUOJVBYBILOEAK 246.26509409848143 91.0542_999.0;118.0648_614.8;120.0808_249.8;136.0773_163.3;169.0492_109.5;172.1102_119.1;175.0854_109.5;181.0868_88.4;217.1337_730.0 9 13 571 571_CNP0369566 0.003777832255874791 0.7626107881809434 InChI=1S/C14H16N2O2/c1-3-18-14(17)13-9-11(2)16(15-13)10-12-7-5-4-6-8-12/h4-9H,3,10H2,1-2H3 1325.0;305.0;1369.0;1569.0;348.0;1684.0;1303.0;1965.0 2 87.0428:[C]([C])OC([c])=O;91.0542:[c]1[c][c][c]c([c]1)[C];118.0648:[c]1[c][c][c]c([c]1)[C]n[c];120.0808:[c]1[c][c][c]c([c]1)[C]n[c];172.1102:[c]1[c][c][c]c([c]1)[C]n2c([C])[c][c]n2;175.0854:[c]([c])c([c])[C]n1c([C])[c]c([C]=O)n1;181.0868:[c]1[c][c][c]c([c]1)[C]n2c([C])[c]c([C])n2;217.1337:[C]([C])O[C][c][c]c([C])n[C]c1[c][c][c][c][c]1 244.121177752 CNP0054836 C14H16N2O2 87.0428:[C4H5O2+H]+H+;91.0542:[C7H7]+;118.0648:[C8H7N]+H+;120.0808:[C8H7N+2H]+H+;172.1102:[C11H11N2]+H+;175.0854:[C10H9N2O+H]+H+;181.0868:[C12H11N2-2H]+;217.1337:[C14H16NO+2H]+H+ UHFFFAOYSA SKWMMSUYSUVJKJ 245.8204392848797 87.0428_78.8;91.0542_999.0;118.0648_614.8;120.0808_249.8;172.1102_119.1;175.0854_109.5;181.0868_88.4;217.1337_730.0 8 13 571 571_CNP0054836 0.003744014746111254 0.7624615037177286 InChI=1S/C14H16N2O2/c1-9(17)8-12-10-4-2-3-5-11(10)15-14-13(18)6-7-16(12)14/h2-5,13-14,18H,6-8H2,1H3 1466.0;1058.0;1277.0;1201.0;908.0;917.0;908.0;1596.0 2 91.0542:[c]1[c][c]c([c][c]1)=[C];118.0648:[c]1[c][c]c(c([c]1)=[N])=[C][C];136.0773:[C]1[C][C][C]N1[C][C]C([C])=O;169.0492:[c]1[c][c]c=2c([c]1)=N[C][N]C2[C][C]=O;172.1102:[c]1[c][c]c=2c([c]1)=N[C]3[C][C][C]N3[C]2;175.0854:[c]1[c][c][c]c([c]1)=N[C]2[C]([C][C][N]2)[O];181.0868:[c]1[c][c]c=2c([c]1)=N[C]3[C][C][C]N3C2[C];217.1337:[c]1[c][c]c=2c([c]1)=N[C]([C]([C])[O])[N]C2[C][C][C] 244.121177752 CNP0204222 C14H16N2O2 91.0542:[C7H4+2H]+H+;118.0648:[C8H6N+H]+H+;136.0773:[C8H10NO]+;169.0492:[C10H7N2O-2H]+;172.1102:[C11H9N2+2H]+H+;175.0854:[C10H11N2O]+;181.0868:[C12H11N2-2H]+;217.1337:[C13H14N2O+2H]+H+ UHFFFAOYSA KXAYDKYLAJBWKT 245.77231883747115 91.0542_999.0;118.0648_614.8;136.0773_163.3;169.0492_109.5;172.1102_119.1;175.0854_109.5;181.0868_88.4;217.1337_730.0 8 13 571 571_CNP0204222 0.003744790221680224 0.7566506381295872 InChI=1S/C14H16N2O2/c1-16-8-12-10(7-13(16)14(17)18-2)9-5-3-4-6-11(9)15-12/h3-6,13,15H,7-8H2,1-2H3 653.0;2184.0;1877.0;2077.0;2068.0;1013.0;653.0;1684.0;2077.0;1596.0 2 87.0428:[C]([C])C(=O)O[C];91.0542:[c]([c][c][c][c][C])[c];118.0648:[c]([c])c1[c]c([C])c([C])n1;120.0808:[c]([c])c1[c]c([C])c([C])n1;136.0773:[c]1[C][C]([C]O[C])N([C])[C][c]1;169.0492:[c]1[c][c]c2c([C][C][C]=O)[c]nc2[c]1;172.1102:[c]1[c][c]c2c([C])c([C][N][C])nc2[c]1;175.0854:c1([c])c2[C][C]([C]=O)N([C])[C]c2n[c]1;181.0868:c1([C][C](C(=O)O[C])[N][C])[c][c]n[c]1;217.1337:[c]1[c][c]c2c([C][C]([C]O[C])[N][C])[c]nc2[c]1 244.121177752 CNP0151285 C14H16N2O2 87.0428:[C4H6O2]+H+;91.0542:[C7H6]+H+;118.0648:[C8H7N]+H+;120.0808:[C8H7N+2H]+H+;136.0773:[C8H11NO-H]+;169.0492:[C11H6NO]+H+;172.1102:[C11H12N2]+;175.0854:[C10H9N2O+H]+H+;181.0868:[C9H10N2O2+2H]+H+;217.1337:[C13H14N2O+2H]+H+ UHFFFAOYSA DTYNBONEAKXFNI 243.8992407829244 87.0428_78.8;91.0542_999.0;118.0648_614.8;120.0808_249.8;136.0773_163.3;169.0492_109.5;172.1102_119.1;175.0854_109.5;181.0868_88.4;217.1337_730.0 10 13 571 571_CNP0151285 0.003982866980766897 0.7532251995098802 InChI=1S/C14H16N2O2/c1-8-13-10(7-12(15-8)14(17)18-2)9-5-3-4-6-11(9)16-13/h3-6,8,12,15-16H,7H2,1-2H3 653.0;2184.0;1877.0;1977.0;2068.0;1013.0;653.0;1684.0;2184.0;1639.0 2 87.0428:[C]([C])C(=O)O[C];91.0542:[c]([c][c][c][c][C])[c];118.0648:[c]([c])c1[c][c]c([C][C])n1;120.0808:[C]([C])c1c([C])c([c])[c]n1;136.0773:[C]1([C])[c][c][C][C]([C]O[C])[N]1;169.0492:[c]1[c][c]c2c([C][C][C]=O)[c]nc2[c]1;172.1102:[c]1[c][c]c2c([C])c([C]([C])[N])nc2[c]1;175.0854:[C]1([C])c2c([C][C]([C]=O)[N]1)c([c])[c]n2;181.0868:[c]([c])[c]n[c][C]([C])[N][C]C(=O)O[C];217.1337:[c]1[c][c]c2[c]c([C]([C])[N][C][C]O[C])nc2[c]1 244.121177752 CNP0403082 C14H16N2O2 87.0428:[C4H6O2]+H+;91.0542:[C7H6]+H+;118.0648:[C8H7N]+H+;120.0808:[C8H8N+H]+H+;136.0773:[C8H11NO-H]+;169.0492:[C11H7NO]+;172.1102:[C11H12N2]+;175.0854:[C10H9N2O+H]+H+;181.0868:[C9H12N2O2]+H+;217.1337:[C13H14N2O+2H]+H+ UHFFFAOYSA WZHYQHKXXRMALW 242.79508275199976 87.0428_78.8;91.0542_999.0;118.0648_614.8;120.0808_249.8;136.0773_163.3;169.0492_109.5;172.1102_119.1;175.0854_109.5;181.0868_88.4;217.1337_730.0 10 13 571 571_CNP0403082 0.0040146931238615536 0.7528938653390526 InChI=1S/C14H16N2O2/c17-11-6-9(14(18)16-8-11)5-10-7-15-13-4-2-1-3-12(10)13/h1-4,7,9,11,15,17H,5-6,8H2,(H,16,18) 1309.0;1773.0;448.0;1772.0;1585.0;1584.0;1056.0;1061.0 2 87.0428:[C]([C][C][O])[C][O];91.0542:[c]1[c][c]c([c])[c][c]1;118.0648:[c]1[c][c]c2[c][c]nc2[c]1;120.0808:[c]([c])c1c([c])c([C])[c]n1;136.0773:[C]1([C][c][c])[C][C][C]N=C1[O];175.0854:[C]1([C]c2[c]n[c][c]2)[C][C][C]N=C1[O];181.0868:[c]1[c][c]c2c([C][C][C]=N[C])[c]nc2[c]1;217.1337:[c]1[c][c]c2c([C][C][C][C]([C][N])[O])[c]nc2[c]1 244.121177752 CNP0353231 C14H16N2O2 87.0428:[C4H6O2]+H+;91.0542:[C7H4+2H]+H+;118.0648:[C8H6N+H]+H+;120.0808:[C8H7N+2H]+H+;136.0773:[C8H9NO]+H+;175.0854:[C10H10N2O]+H+;181.0868:[C12H9N2]+;217.1337:[C13H15N2O+H]+H+ UHFFFAOYSA NUXHSAAEUDFPJT 242.68828028777392 87.0428_78.8;91.0542_999.0;118.0648_614.8;120.0808_249.8;136.0773_163.3;175.0854_109.5;181.0868_88.4;217.1337_730.0 8 13 571 571_CNP0353231 0.0038019243081788777 0.7480520775610326 InChI=1S/C14H16N2O2/c1-14(13(17)18-2)12-10(7-8-15-14)9-5-3-4-6-11(9)16-12/h3-6,15-16H,7-8H2,1-2H3 653.0;2141.0;1877.0;2077.0;2068.0;1013.0;796.0;1684.0;2184.0;1596.0 2 87.0428:[C]([C])C(=O)O[C];91.0542:[c][c][c][c][c][C][C];118.0648:[c]([c])c1[c]c([C][C])[c]n1;120.0808:[c]([c])c1[c]c([C][C])[c]n1;136.0773:[C]1[C][c][c]C([C])([C]O[C])[N]1;169.0492:[c]1[c][c]c2[c]c([C]([C])[C]=O)nc2[c]1;172.1102:[c]1[c][c]c2c3[C][C][N][C]c3nc2[c]1;175.0854:[C]1[C]c2c([c])[c]nc2C([C])([C]=O)[N]1;181.0868:[c]([c])[c]n[c]C([C])(C(=O)O[C])[N][C];217.1337:[c]1[c][c]c2c([C])c(C([C])([C]O[C])[N])nc2[c]1 244.121177752 CNP0341153 C14H16N2O2 87.0428:[C4H6O2]+H+;91.0542:[C7H7]+;118.0648:[C8H7N]+H+;120.0808:[C8H7N+2H]+H+;136.0773:[C8H11NO-H]+;169.0492:[C11H6NO]+H+;172.1102:[C11H10N2+H]+H+;175.0854:[C10H9N2O+H]+H+;181.0868:[C9H12N2O2]+H+;217.1337:[C13H14N2O+2H]+H+ UHFFFAOYSA SKAHIUROFYZNQA 241.1275753817287 87.0428_78.8;91.0542_999.0;118.0648_614.8;120.0808_249.8;136.0773_163.3;169.0492_109.5;172.1102_119.1;175.0854_109.5;181.0868_88.4;217.1337_730.0 10 13 571 571_CNP0341153 0.0038869764550170426 0.7412660787279369 InChI=1S/C14H16N2O2/c1-14(2)12-9(7-11(16-14)13(17)18)8-5-3-4-6-10(8)15-12/h3-6,11,15-16H,7H2,1-2H3,(H,17,18) 2184.0;1877.0;1877.0;1585.0;1013.0;653.0;1584.0;2184.0;1639.0 2 91.0542:[c]([c][c][c][c][C])[c];118.0648:[c]1[c]c([c])nc1[C]([C])[C];120.0808:c1([C])[c][c]nc1[C]([C])[C];136.0773:[c]1[C][C]([C]=O)[N]C([C])([C])[c]1;169.0492:[c]1[c][c]c2c([C][C][C]=O)[c]nc2[c]1;172.1102:[c]1[c][c]c2[c]c(C([C])([C])[N])nc2[c]1;175.0854:c12[C][C]([C]=O)[N]C([C])([C])c1n[c][c]2;181.0868:[c]([c])[c]n[c]C([C])([C])[N][C]C(=O)[O];217.1337:[c]1[c][c]c2[c]c(C([C])([C])[N][C][C][O])nc2[c]1 244.121177752 CNP0364698 C14H16N2O2 91.0542:[C7H6]+H+;118.0648:[C8H8N]+;120.0808:[C8H9N]+H+;136.0773:[C8H9NO]+H+;169.0492:[C11H7NO]+;172.1102:[C11H12N2]+;175.0854:[C10H10N2O]+H+;181.0868:[C9H12N2O2]+H+;217.1337:[C13H14N2O+2H]+H+ UHFFFAOYSA CWGHZIOJFVTEPN 238.94017226602236 91.0542_999.0;118.0648_614.8;120.0808_249.8;136.0773_163.3;169.0492_109.5;172.1102_119.1;175.0854_109.5;181.0868_88.4;217.1337_730.0 9 13 571 571_CNP0364698 0.003988567232092488 0.7220198914456305 InChI=1S/C14H16N2O2/c1-3-18-14(17)13-9-15-10-16(13)11(2)12-7-5-4-6-8-12/h4-11H,3H2,1-2H3 1325.0;653.0;1326.0;1226.0;348.0;1684.0;1303.0;2067.0 2 87.0428:[C]([C])OC([c])=O;91.0542:[c]1[c][c][c]c([c]1)[C];118.0648:[c]1[c][c][c]c([c]1)[C]([C])[n];120.0808:[c]1[c][c][c]c([c]1)[C]([C])[n];172.1102:[c]1[c][c][c]c([c]1)[C]([C])n2[c]n[c][c]2;175.0854:[c]([c])c([c])[C]([C])n1[c]n[c]c1[C]=O;181.0868:[c]1[c][c][c]c([c]1)[C]([C])n2[c]n[c]c2[C];217.1337:[C]([C])O[C]c1[c]n[c]n1[C]([C])c([c][c])[c][c] 244.121177752 CNP0063831 C14H16N2O2 87.0428:[C4H5O2+H]+H+;91.0542:[C7H6]+H+;118.0648:[C8H9N-H]+;120.0808:[C8H9N]+H+;172.1102:[C11H11N2]+H+;175.0854:[C10H9N2O+H]+H+;181.0868:[C12H11N2-2H]+;217.1337:[C13H15N2O+H]+H+ UHFFFAOYSA NPUKDXXFDDZOKR 232.7363441985218 87.0428_78.8;91.0542_999.0;118.0648_614.8;120.0808_249.8;172.1102_119.1;175.0854_109.5;181.0868_88.4;217.1337_730.0 8 13 571 571_CNP0063831 0.0036783192359358913 0.6991996382430808 InChI=1S/C14H16N2O2/c1-2-9-7-12-13(17)15-11-6-4-3-5-10(11)14(18)16(12)8-9/h2-6,12-13,15,17H,7-8H2,1H3 1553.0;1113.0;1465.0;1213.0;1596.0;653.0 2 91.0542:[c]1[c][c]c([c][c]1)[C];136.0773:[C]([C])=C1[C][C]([C])N([C]1)[C]=O;169.0492:[c]1[c][c]c([c][c]1)C(N2[C][C][C][C]2)=O;175.0854:[c]1[c][c]c2c([c]1)[N][C][C]([C])[N]C2=O;181.0868:[C]([C])=C1[C][C]N([C]1)[C]c2[c][c][c][c][c]2;217.1337:[C]([C])=C1[C][C]([C]([N]c2[c][c][c][c][c]2)[O])[N][C]1 244.121177752 CNP0320444 C14H16N2O2 91.0542:[C7H4+2H]+H+;136.0773:[C8H8NO+H]+H+;169.0492:[C11H9NO-2H]+;175.0854:[C10H8N2O+2H]+H+;181.0868:[C13H13N-2H]+;217.1337:[C13H16N2O]+H+ UHFFFAOYSA ULQQQQMOGBDJEB 225.3804494829176 91.0542_999.0;136.0773_163.3;169.0492_109.5;175.0854_109.5;181.0868_88.4;217.1337_730.0 6 13 571 571_CNP0320444 0.0037653327515241998 0.6967107061283707 InChI=1S/C14H16N2O2/c1-18-10-6-7-12-11(9-10)14(17)16-8-4-2-3-5-13(16)15-12/h6-7,9H,2-5,8H2,1H3 1070.0;1877.0;1877.0;1113.0;1967.0;1224.0;653.0 2 101.0033:[c]1[c][c][c]c([c]1)c=O;120.0808:[C]([C][C])[C][c]n[c][c][c];136.0773:[C]([C])[c]n[c][c][c][c]O[C];169.0492:[C]([C])c1nc2[c][c][c][c]c2c(n1)=O;172.1102:[C]1[C][C][C]n2c([C]1)nc([c])c([c])[c]2;175.0854:[C]1[C][C][C]n2c([C]1)nc([c])[c]c2=O;217.1337:[C]1[C][C][C]nc([C]1)nc2[c][c]c([c][c]2)O[C] 244.121177752 CNP0394689 C14H16N2O2 101.0033:[C7H2O-H]+;120.0808:[C8H10N]+;136.0773:[C8H9NO]+H+;169.0492:[C10H6N2O-H]+;172.1102:[C11H12N2]+;175.0854:[C10H11N2O]+;217.1337:[C13H16N2O]+H+ UHFFFAOYSA NVDVFLBEVFYGCA 224.5781655455927 101.0033_99.9;120.0808_249.8;136.0773_163.3;169.0492_109.5;172.1102_119.1;175.0854_109.5;217.1337_730.0 7 13 571 571_CNP0394689 0.003676500218434292 0.686850019363289 InChI=1S/C14H16N2O2/c1-2-8-18-10-5-6-12-11(9-10)14(17)16-7-3-4-13(16)15-12/h5-6,9H,2-4,7-8H2,1H3 1170.0;753.0;1213.0;1303.0;1113.0;653.0 2 101.0033:[c]1[c][c][c]c([c]1)c=O;136.0773:[C]([C])[C]Oc1[c][c][c][c][c]1;169.0492:[C]([C])c1nc2[c][c][c][c]c2c(n1)=O;172.1102:[C]1[C][C]n2c1nc3[c][c][c][c]c3[c]2;175.0854:[C]1[C][C]nc1nc2[c][c]c([c][c]2)[O];217.1337:[C]([C])[C]Oc1[c][c]c([c][c]1)nc2[C][C][C]n2 244.121177752 CNP0108818 C14H16N2O2 101.0033:[C7H3O-2H]+;136.0773:[C9H10O+H]+H+;169.0492:[C10H7N2O-2H]+;172.1102:[C11H9N2+2H]+H+;175.0854:[C10H9N2O+H]+H+;217.1337:[C13H16N2O]+H+ UHFFFAOYSA JUMCOUGWVXKBLS 221.3996655954086 101.0033_99.9;136.0773_163.3;169.0492_109.5;172.1102_119.1;175.0854_109.5;217.1337_730.0 6 13 571 571_CNP0108818 0.003684862980284132 0.686850019363289 InChI=1S/C14H16N2O2/c1-9(2)18-10-5-6-12-11(8-10)14(17)16-7-3-4-13(16)15-12/h5-6,8-9H,3-4,7H2,1-2H3 1170.0;753.0;1213.0;1303.0;1113.0;653.0 2 101.0033:[c]1[c][c][c]c([c]1)c=O;136.0773:[c]1[c]c([c][c][c]1)O[C]([C])[C];169.0492:[C]([C])c1nc2[c][c][c][c]c2c(n1)=O;172.1102:[C]1[C][C]n2c1nc3[c][c][c][c]c3[c]2;175.0854:[C]1[C][C]nc1nc2[c][c]c([c][c]2)[O];217.1337:[C]1[C][C]nc1nc2[c][c]c([c][c]2)O[C]([C])[C] 244.121177752 CNP0166361 C14H16N2O2 101.0033:[C7H3O-2H]+;136.0773:[C9H10O+H]+H+;169.0492:[C10H7N2O-2H]+;172.1102:[C11H9N2+2H]+H+;175.0854:[C10H9N2O+H]+H+;217.1337:[C13H16N2O]+H+ UHFFFAOYSA YGXAFCBTEFPUKT 221.3996655954086 101.0033_99.9;136.0773_163.3;169.0492_109.5;172.1102_119.1;175.0854_109.5;217.1337_730.0 6 13 571 571_CNP0166361 0.0036839031837773138 0.6627517680233993 InChI=1S/C14H16N2O2/c17-14(18)11-4-3-5-12-13(11)10(8-15-12)9-16-6-1-2-7-16/h3-5,8,15H,1-2,6-7,9H2,(H,17,18) 1685.0;1529.0;1729.0;1070.0;1101.0;1553.0;1324.0;1596.0 2 101.0033:[c]1[c][c][c][c]c1[C]=O;118.0648:[c][c][c]c1[c]c([c]n1)[C];120.0808:[c][c][c]c1[c]c([c]n1)[C];169.0492:[c]1[c][c]c2c(c([c]n2)[C][N])c1[C]=O;172.1102:[c]1[c][c]c2c(c([c]n2)[C][N][C][C])[c]1;175.0854:[c]1[c][c]c2c(c([c]n2)[C][N])c1[C][O];189.1394:[C]1[C][C]N([C]1)[C]c2[c]nc([c][c][c])[c]2;217.1337:[C]([C])[C][N][C]c1[c]nc2[c][c][c]c(c12)[C][O] 244.121177752 CNP0397473 C14H16N2O2 101.0033:[C7H2O-H]+;118.0648:[C8H7N]+H+;120.0808:[C8H7N+2H]+H+;169.0492:[C10H6N2O-H]+;172.1102:[C11H10N2+H]+H+;175.0854:[C10H8N2O+2H]+H+;189.1394:[C12H15N2+H]+H+;217.1337:[C13H14N2O+2H]+H+ UHFFFAOYSA WHPBPRRMDLERRT 213.63182015946967 101.0033_99.9;118.0648_614.8;120.0808_249.8;169.0492_109.5;172.1102_119.1;175.0854_109.5;189.1394_76.8;217.1337_730.0 8 13 571 571_CNP0397473 0.003598736193469592 0.6529813445421303 InChI=1S/C14H16N2O2/c1-18-11-7-5-6-10-13(11)15-12-8-3-2-4-9-16(12)14(10)17/h5-7H,2-4,8-9H2,1H3 1070.0;1877.0;1113.0;1967.0;1224.0;653.0 2 101.0033:[c]1[c][c][c][c]c1c=O;136.0773:[c]([c])c([c]n[c][C][C])O[C];169.0492:[c]1[c][c][c]c2c1c(nc([C][C])n2)=O;172.1102:[C]1[C][C][C]n2c([C]1)n[c]c([c][c])[c]2;175.0854:[C]1[C][C][C]n2c([C]1)n[c]c([c])c2=O;217.1337:[C]1[C][C][C]nc([C]1)nc2[c][c][c][c]c2O[C] 244.121177752 CNP0189944 C14H16N2O2 101.0033:[C7H2O-H]+;136.0773:[C8H9NO]+H+;169.0492:[C10H6N2O-H]+;172.1102:[C11H12N2]+;175.0854:[C10H11N2O]+;217.1337:[C13H16N2O]+H+ UHFFFAOYSA FWIOKLBSOBCDQW 210.48241573274527 101.0033_99.9;136.0773_163.3;169.0492_109.5;172.1102_119.1;175.0854_109.5;217.1337_730.0 6 13 571 571_CNP0189944 0.0035670312173868898 0.6344498812387145 InChI=1S/C14H16N2O2/c1-10(17)16(11(2)18)8-7-12-9-15-14-6-4-3-5-13(12)14/h3-6,9,15H,7-8H2,1-2H3 1773.0;448.0;1629.0;2068.0;1529.0;1836.0;2067.0 2 91.0542:[c]1[c][c]c([c])[c][c]1;118.0648:[c]1[c][c]c2[c][c]nc2[c]1;120.0808:[c]([c])c1[c]c([C][C])[c]n1;136.0773:[C]([C][c][c])N([C][C])C([C])=O;175.0854:[c]([c])c1[c]c([C][C][N]C([C])=O)[c]n1;181.0868:[C]([C][c][c]n[c])N(C([C])=O)C([C])=O;217.1337:[c]([c])c1c([c])c([C][C]N([C][C])C([C])=O)[c]n1 244.121177752 CNP0369161 C14H16N2O2 91.0542:[C7H4+2H]+H+;118.0648:[C8H6N+H]+H+;120.0808:[C8H8N+H]+H+;136.0773:[C8H11NO-H]+;175.0854:[C10H11N2O]+;181.0868:[C9H12N2O2]+H+;217.1337:[C13H15N2O+H]+H+ UHFFFAOYSA VEVOJILUBGTUNQ 204.50897224041893 91.0542_999.0;118.0648_614.8;120.0808_249.8;136.0773_163.3;175.0854_109.5;181.0868_88.4;217.1337_730.0 7 13 571 571_CNP0369161 0.0036428187729662313 0.6154072058361518 InChI=1S/C14H16N2O2/c1-9-3-4-13-12(7-9)15-14(18-13)11-5-6-16(8-11)10(2)17/h3-4,7,11H,5-6,8H2,1-2H3 1356.0;1934.0;1934.0;2096.0;1058.0;2285.0;1596.0 2 91.0542:[c]1[c]c([C])[c][c][c]1;118.0648:[c]1[c]c([C])[c]c([c]1)n[c];136.0773:[C][C][C]([C])c1n[c]c([c])o1;172.1102:[c]1[c]c([C])[c]c([c]1)n[c][C]([C][C])[C];175.0854:[c]1[c]c([C])[c]c2c1oc([C][C][N])n2;181.0868:C([C])(N([C])[C][C]([C])c([n])o[c][c])=O;217.1337:[c]1[c]c([C])[c]c2c1oc([C]([C])[C][N][C][C])n2 244.121177752 CNP0014162 C14H16N2O2 91.0542:[C7H6]+H+;118.0648:[C8H6N+H]+H+;136.0773:[C8H8NO+H]+H+;172.1102:[C12H13N]+H+;175.0854:[C10H9N2O+H]+H+;181.0868:[C9H11N2O2+H]+H+;217.1337:[C13H14N2O+2H]+H+ UHFFFAOYSA WILGODWFGOVVDR 198.37074431974773 91.0542_999.0;118.0648_614.8;136.0773_163.3;172.1102_119.1;175.0854_109.5;181.0868_88.4;217.1337_730.0 7 13 571 571_CNP0014162 0.0034931571730162925 0.5703915224749374 InChI=1S/C14H16N2O2/c1-9(17)16-6-5-14-12(8-16)11-7-10(18-2)3-4-13(11)15-14/h3-4,7,15H,5-6,8H2,1-2H3 1834.0;1934.0;2077.0;865.0;1058.0;1596.0 2 118.0648:[C][C]c1c([C])[c]c([c])n1;120.0808:[C][C]c1c([C])[c]c([c])n1;136.0773:[c]([c]c1c([C])[c]n[c]1)O[C];172.1102:[c]1[c][c][c]c2c3[C][N][C][C]c3nc12;175.0854:[c]1[c]c([c]c2c([C][N])[c]nc12)O[C];217.1337:[c]1[c]c([c]c2c([C][N][C][C])c([C])nc12)O[C] 244.121177752 CNP0395528 C14H16N2O2 118.0648:[C8H8N]+;120.0808:[C8H8N+H]+H+;136.0773:[C8H7NO+2H]+H+;172.1102:[C11H9N2+2H]+H+;175.0854:[C10H9N2O+H]+H+;217.1337:[C13H14N2O+2H]+H+ UHFFFAOYSA CTOQTKICLRDBJE 183.86036073999537 118.0648_614.8;120.0808_249.8;136.0773_163.3;172.1102_119.1;175.0854_109.5;217.1337_730.0 6 13 571 571_CNP0395528 0.00351393119637844 0.5342106791249739 InChI=1S/C14H16N2O2/c1-14(2,3)18-13(17)16-9-5-7-12(16)11-6-4-8-15-10-11/h4-10H,1-3H3 653.0;2550.0;1325.0;2168.0;1303.0;2549.0;2067.0 2 87.0428:[C]([C])([C])O[C]=O;91.0542:[c]([c])[c]-[c][c][c][c];118.0648:[c]1[c][c]n[c]c1-[c][c][c];136.0773:[c][c][c]n[C]OC([C])([C])[C];169.0492:[c]1[c][c]n[c]c1-c2[c][c][c]n2[C][O];181.0868:[c]([c]n[c])-[c]nC(=O)OC([C])([C])[C];217.1337:[c]1[c][c]n(c1-c([c])[c]n[c])[C]OC([C])([C])[C] 244.121177752 CNP0280975 C14H16N2O2 87.0428:[C4H6O2]+H+;91.0542:[C7H5+H]+H+;118.0648:[C8H6N+H]+H+;136.0773:[C8H12NO-2H]+;169.0492:[C10H7N2O-2H]+;181.0868:[C9H11N2O2+H]+H+;217.1337:[C13H15N2O+H]+H+ UHFFFAOYSA GAZXWECQNOAQME 172.19780502504108 87.0428_78.8;91.0542_999.0;118.0648_614.8;136.0773_163.3;169.0492_109.5;181.0868_88.4;217.1337_730.0 7 13 571 571_CNP0280975 0.0032174248928591607 0.4582877533767772 InChI=1S/C14H16N2O2/c1-17-13-7-9(3-5-11(13)15)10-4-6-12(16)14(8-10)18-2/h3-8H,15-16H2,1-2H3 2548.0;1784.0;2648.0;1324.0;1729.0;1784.0;1629.0;720.0 2 91.0542:[c][c][c]-c([c][c])[c];118.0648:[c]1[c]c([c][c]c1[N])-[c][c];120.0808:[c]([c]c([c])-c([c])[c])[c][N];136.0773:[c]1[c]c([c]c(c1[N])O[C])-[c];169.0492:[c]([c][c]-c1[c][c]c(c([c]1)O[C])[N])[c];172.1102:[c]([c]c([c])-c1[c][c]c([c][c]1)[N])[c][N];175.0854:[c]1[c]c([c]c([c]1)O[C])-[c][c][c]O[C];181.0868:[c]1[c]c([c][c]c1[N])-c2[c][c]c([c][c]2)[N] 244.121177752 CNP0043147 C14H16N2O2 91.0542:[C7H5+H]+H+;118.0648:[C8H5N+2H]+H+;120.0808:[C8H7N+2H]+H+;136.0773:[C8H8NO+H]+H+;169.0492:[C11H9NO-2H]+;172.1102:[C11H9N2+2H]+H+;175.0854:[C11H9O2+H]+H+;181.0868:[C12H8N2]+H+ UHFFFAOYSA JRBJSXQPQWSCCF 147.72476156897767 91.0542_999.0;118.0648_614.8;120.0808_249.8;136.0773_163.3;169.0492_109.5;172.1102_119.1;175.0854_109.5;181.0868_88.4 8 13 571 571_CNP0043147 0.003048515135918091 0.4381161950441904 InChI=1S/C14H16N2O2/c1-2-16-8-7-15-14(16)9-11-10-17-12-5-3-4-6-13(12)18-11/h3-8,11H,2,9-10H2,1H3 2046.0;2146.0;1268.0;2044.0;2196.0;2044.0 2 87.0428:[C]([C][c])([C][O])[O];120.0808:[C]([C])n([c][c])[c][C][C][C];136.0773:[c]1[c][c][c]c([c]1)O[C]([C])[C];175.0854:[C]([C])n1[c][c]nc1[C][C]([C])O[c][c];181.0868:[C]([C])n1[c][c]nc1[C][C]([C]O[c])[O];217.1337:[C]([C])n1[c][c]nc1[C][C]([C])Oc([c][c])[c][c] 244.121177752 CNP0349325 C14H16N2O2 87.0428:[C4H5O2+H]+H+;120.0808:[C8H12N-2H]+;136.0773:[C9H9O+2H]+H+;175.0854:[C10H12N2O-H]+;181.0868:[C9H12N2O2]+H+;217.1337:[C13H15N2O+H]+H+ UHFFFAOYSA UXABARREKCJULM 141.2226488173278 87.0428_78.8;120.0808_249.8;136.0773_163.3;175.0854_109.5;181.0868_88.4;217.1337_730.0 6 13 571 571_CNP0349325 0.0030468852800679103 0.4094029754614224 InChI=1S/C11H20N2O2S/c1-3-9-8-13-5-4-10(9)6-11(13)7-12-16(2,14)15/h3,9-12H,1,4-8H2,2H3 1158.0;1175.0;1334.0 2 120.0808:[C](=[C])[C]1[C][N][C]([C][C]1)[C];175.0854:[C]1[C][C][C][C]([C][N]S([C])=O)[N]1;217.1337:[C]1[C][C]2[C][C]([C][N]S([C])=O)N1[C][C]2[C] 244.12454888 CNP0076178 C11H20N2O2S 120.0808:[C8H12N-2H]+;175.0854:[C7H14N2OS]+H+;217.1337:[C10H18N2OS+2H]+H+ UHFFFAOYSA TUONZRHSLDEGLW 131.9672116264176 120.0808_249.8;175.0854_109.5;217.1337_730.0 3 13 571 571_CNP0076178 0.002956361666108859 0.329686918714064 InChI=1S/C14H16N2O2/c1-11(15-17)3-5-13-7-9-14(10-8-13)6-4-12(2)16-18/h3-10,17-18H,1-2H3 1060.0;1446.0;1646.0;1224.0;896.0 2 91.0542:[c]1[c]c([C])[c][c][c]1;118.0648:[C](=[C]C([C])=[N])c([c])[c][c];120.0808:[C](=[C]C([C])=[N])c([c])[c][c];136.0773:[C](=[C]C([C])=N[O])c([c])[c][c];169.0492:[C](=[C][C]=N[O])c1[c][c]c([C]=[C])[c][c]1 244.121177752 CNP0054448 C14H16N2O2 91.0542:[C7H5+H]+H+;118.0648:[C8H7N]+H+;120.0808:[C8H7N+2H]+H+;136.0773:[C8H9NO]+H+;169.0492:[C11H9NO-2H]+ UHFFFAOYSA OYPWIVGFUIGWPE 106.27148794745416 91.0542_999.0;118.0648_614.8;120.0808_249.8;136.0773_163.3;169.0492_109.5 5 13 571 571_CNP0054448 0.0027814721127029296 1.0 InChI=1S/C27H44N4O3/c1-2-3-4-5-6-7-11-16-23(20-25(32)29-18-13-12-17-28)31-21-26(33)30-24(27(31)34)19-22-14-9-8-10-15-22/h8-10,14-15,23-24H,2-7,11-13,16-21,28H2,1H3,(H,29,32)(H,30,33) 348.0;348.0;708.0;2385.0;1861.0;1213.0;958.0;653.0;961.0;961.0;360.0 2 71.0861:[C]([C])[C][C][C];91.052:[c]1[c][c][c]c([c]1)[C];97.0652:[C]([C][C][N])[C]N=[C];108.0875:[c]([c])c([c][c])[C][C][N];133.0851:[c]1[c][c][c]c([c]1)[C][C]([C])[N];291.2307:[C]([C])[C][C][C][C][C][C][C][C]([C][C]=N[C][C][C][C][N])[N][C]=O;297.2393:[C]([C])[C][C][C][C][C]([C]C(=N[C][C][C][C][N])[O])[N][C]C(=[N])[O];301.138:[c]1[c][c][c]c([c]1)[C][C]2C(N([C]C(=N2)[O])[C]([C][C])[C]C(=[N])[O])=O;315.1787:[C]([C])[C][C][C]([C][C][O])N1[C]C(=N[C]([C]c2[c][c][c][c][c]2)C1=O)[O];316.1848:[C]([C])[C][C][C]([C][C][O])N1[C]C(=N[C]([C]c2[c][c][c][c][c]2)C1=O)[O];455.3361:[C]([C])[C][C][C][C][C][C][C][C]([C][C]=N[C][C][C][C][N])N1[C]C(=N[C]([C]c2[c][c][c][c][c]2)C1=O)[O] 472.341341268 CNP0436471 C27H44N4O3 71.0861:[C5H11]+;91.052:[C7H7]+;97.0652:[C5H9N2]+;108.0875:[C7H7N+2H]+H+;133.0851:[C9H8N+2H]+H+;291.2307:[C17H31N3O-2H]+;297.2393:[C15H29N4O2]+;301.138:[C16H19N3O3]+;315.1787:[C18H23N2O3]+;316.1848:[C18H23N2O3]+H+;455.3361:[C27H42N4O2]+H+ UHFFFAOYSA ZCVSSDYMQMAXFL 429.5380883602983 71.0861_260.8;91.052_310.8;97.0652_316.3;108.0875_266.4;133.0851_427.4;291.2307_399.6;297.2393_366.3;301.138_999.0;315.1787_888.0;316.1848_505.1;455.3361_327.5 11 15 1280 1280_CNP0436471 1.0 0.5460889376291971 InChI=1S/C33H44O2/c1-27(2)15-11-18-30(5)21-13-23-31(6)22-12-19-28(3)16-9-10-17-29(4)20-14-24-32(7)25-26-33(34)35-8/h9-10,12-17,19-26H,11,18H2,1-8H3 448.0;796.0;696.0;1355.0;696.0;908.0;808.0;843.0 2 71.0861:[C]([C])=C([C])[C];91.052:[C](=[C])[C]=C([C])[C]=[C];95.0861:[C]([C])C([C])=[C][C]=[C];97.0652:[C](=[C][C][C])[C]O[C];108.0875:[C]([C][C]C([C])=[C])=[C][C];315.1787:[C](=[C][C]=C([C])[C]=[C][C]=C([C])[C]=[C])[C]=C([C])[C]=[C][C]=C([C])[C]=[C][C]=O;316.1848:[C](=[C][C]=C([C])[C]=[C][C]=C([C])[C]=[C])[C]=C([C])[C]=[C][C]=C([C])[C]=[C][C]=O;455.3361:[C](=[C][C]=C([C])[C]=[C][C]=C([C])[C]=[C][C]=C([C])[C][C][C]=C([C])[C])[C]=C([C])[C]=[C][C]=C([C])[C]=[C][C]O[C] 472.334130648 CNP0198482 C33H44O2 71.0861:[C5H9+H]+H+;91.052:[C7H8-H]+;95.0861:[C7H10]+H+;97.0652:[C6H8O]+H+;108.0875:[C8H12]+;315.1787:[C23H25O-2H]+;316.1848:[C23H25O-H]+;455.3361:[C33H44O-H]+ UHFFFAOYSA SLFLEAITCHGGJK 234.56599834395143 71.0861_260.8;91.052_310.8;95.0861_327.5;97.0652_316.3;108.0875_266.4;315.1787_888.0;316.1848_505.1;455.3361_327.5 8 15 1280 1280_CNP0198482 0.05429323747134457 0.4630156962229117 InChI=1S/C33H44O2/c1-25(15-11-17-27(3)19-21-30(6)34)13-9-10-14-26(2)16-12-18-28(4)20-22-32-29(5)23-31(35)24-33(32,7)8/h9-22,31,35H,23-24H2,1-8H3 1256.0;796.0;896.0;612.0;796.0;896.0;360.0 2 71.0861:[C][C][C]([C])[C];91.052:[C](=[C])[C]=C([C])[C]=[C];95.0861:[C](=[C])[C]=C([C])[C]=[C];97.0652:[C](=[C][C][C])C([C])=O;108.0875:[C](=[C][C]=[C][C])C([C])=[C];316.1848:[C](=[C][C]=[C][C]=[C][C]=C([C])[C]=[C]C([C])=O)[C]=C([C])[C]=[C][C]=C([C])[C]=[C];455.3361:[C](=[C][C]=C([C])[C]=[C][C]=C([C])[C]=[C]C([C])=O)[C]=C([C])[C]=[C][C]=C([C])[C]=[C]C1=C([C])[C][C][C]C1([C])[C] 472.334130648 CNP0250360 C33H44O2 71.0861:[C5H8+2H]+H+;91.052:[C7H8-H]+;95.0861:[C7H8+2H]+H+;97.0652:[C6H8O]+H+;108.0875:[C8H10+H]+H+;316.1848:[C23H26O-2H]+;455.3361:[C33H42O]+H+ UHFFFAOYSA JNRFHJQRIUJTNO 198.88287703640208 71.0861_260.8;91.052_310.8;95.0861_327.5;97.0652_316.3;108.0875_266.4;316.1848_505.1;455.3361_327.5 7 15 1280 1280_CNP0250360 0.05548438912430539 0.3985144448838285 InChI=1S/C29H45NO4/c1-16-5-8-27-29(4,33)23-7-6-19-20(22(23)15-30(27)14-16)12-24-21(19)13-26(32)25-11-18(34-17(2)31)9-10-28(24,25)3/h16,18-25,27,33H,5-15H2,1-4H3/p+1 653.0;1056.0;1392.0;1349.0;1392.0;360.0 2 71.0861:[C][C][C]([C])[C];95.0861:[C]1[C][C][C][C][C]1[C];97.0652:[C]([C])([C]=O)[C]([C])[C];108.0875:[C]1[C][C][C]([C])[C]([C])[C]1;291.2307:[C]1[C][C]([C])[C][N+]2[C][C]([C][C]([C])[C][C][C]=O)[C]([C])C([C])([C]12)[O];455.3361:[C]1[C][C]2[C]([C][C]3[C]2[C]C([C]4[C][C]([C][C]C34[C])OC([C])=O)=O)[C]5[C][N+]6[C][C]([C])[C][C][C]6[C]([C])[C]15 472.34213537209 CNP0043997 C29H46NO4+ 71.0861:[C5H10]+H+;95.0861:[C7H11]+;97.0652:[C6H8O]+H+;108.0875:[C8H12]+;291.2307:[C18H29NO2]+;455.3361:[C29H44NO3]+H+ UHFFFAOYSA LCJGVSFMDQXVDC 171.17713283936516 71.0861_260.8;95.0861_327.5;97.0652_316.3;108.0875_266.4;291.2307_399.6;455.3361_327.5 6 15 1280 1280_CNP0043997 0.0533366192022535 1.0 InChI=1S/C31H50NO5/c1-2-3-5-10-23-15-16-24(29(34)21-23)11-6-4-7-14-27(30(35)36)28(33)17-19-31(37)18-8-12-25(31)22-26-13-9-20-32-26/h9,13,15-16,20,23-25,27-29,33-34,37H,2-8,10-12,14,17-19,21-22H2,1H3,(H,35,36)/q-1 2022.0;896.0;348.0;2386.0;360.0 2 91.0551:[c]([c][c])[c][C][C][C];117.0903:[C][C][C][C][C]C(=O)[O];177.1137:[C]1[C][C]C([C])([C]1[C]c2[c][c][c][n-]2)[O];359.207:[C]([C][C][C][C]([C]([C][C]C1([C][C][C][C]1[C][c][c][c][c])[O])[O])C(=O)[O])[C][C][C];499.3569:[C]([C])[C][C][C][C]1[C]=[C][C]([C][C][C][C][C][C]([C][C][C]C2([C][C][C][C]2[C]c3[c][c][c][n-]3)[O])C(=O)[O])[C]([C]1)[O] 516.36944727991 CNP0006491 C31H50NO5- 91.0551:[C7H8-H]+;117.0903:[C6H10O2+2H]+H+;177.1137:[C11H15NO]+;359.207:[C22H33O4-2H]+;499.3569:[C31H48NO4]+H+ UHFFFAOYSA GXJRZJDDDHEKMP 272.3381275051546 91.0551_999.0;117.0903_742.8;177.1137_653.2;359.207_999.0;499.3569_589.2 5 9 1282 1282_CNP0006491 1.0 1.0 InChI=1S/C31H49NO5/c1-2-3-5-8-23-11-12-26(29(34)20-23)9-6-4-7-10-27(30(35)36)28(33)14-17-31(37)16-13-24(21-31)19-25-15-18-32-22-25/h11-12,15,18,22-24,26-29,33-34,37H,2-10,13-14,16-17,19-21H2,1H3/p+1 2022.0;896.0;348.0;2386.0;360.0 2 91.0551:[C][C]=C([C][C][C])[C];117.0903:[C][C][C][C][C]C([O])=O;177.1137:[C]1[C][C]([C]C2=[C][C]=[N+]=[C]2)[C]C1([C])[O];359.207:[C]([C][C][C][C]([C]([C][C]C1([C][C][C]([C]C(=[C][C])[C])[C]1)[O])[O])C([O])=O)[C][C][C];499.3569:[C]([C])[C][C][C][C]1[C]=[C][C]([C][C][C][C][C][C]([C][C][C]C2([C][C][C]([C]C3=[C][C]=[N+]=[C]3)[C]2)[O])C([O])=O)[C]([C]1)[O] 516.36835012009 CNP0216067 C31H50NO5+ 91.0551:[C7H8-H]+;117.0903:[C6H10O2+2H]+H+;177.1137:[C11H15NO]+;359.207:[C22H33O4-2H]+;499.3569:[C31H48NO4]+H+ UHFFFAOYSA XVLNPJZWUOGEKY 272.3381275051546 91.0551_999.0;117.0903_742.8;177.1137_653.2;359.207_999.0;499.3569_589.2 5 9 1282 1282_CNP0216067 0.04768605709824004 0.9384054145823928 InChI=1S/C35H48O3/c1-31(23-36)17-18-32(2)19-20-34(4)28-12-11-25-21-26(38-30(37)24-9-7-6-8-10-24)13-15-33(25,3)27(28)14-16-35(34,5)29(32)22-31/h6-10,12,14,25-26,29,36H,11,13,15-23H2,1-5H3 1203.0;1244.0;360.0 2 91.0551:[c]1[c][c][c]c([c]1)[C];359.207:[c]1[c][c][c]c([c]1)C(=O)O[C]2[C][C][C]3[C]([C][C]=C4C3=[C][C][C]([C])C4([C])[C][C])[C]2;499.3569:[c]1[c][c][c]c([c]1)C(=O)O[C]2[C][C]C3([C])[C]([C][C]=C4C3=[C][C]C5([C])[C]6[C]C([C])([C][C]C6([C])[C][C]C45[C])[C])[C]2 516.360345396 CNP0249132 C35H48O3 91.0551:[C7H5+H]+H+;359.207:[C25H29O2-2H]+;499.3569:[C35H46O2]+H+ UHFFFAOYSA YBUOFRLDXBCVTK 255.5635734480672 91.0551_999.0;359.207_999.0;499.3569_589.2 3 9 1282 1282_CNP0249132 0.04645047921890055 0.9380669092423058 InChI=1S/C31H49NO5/c1-17-6-7-28-18(2)22-9-11-31(35)24(23(22)16-32(28)15-17)13-25-26(31)14-29(37-20(4)34)27-12-21(36-19(3)33)8-10-30(25,27)5/h17-18,21-29,35H,6-16H2,1-5H3/p+1 1056.0;360.0 2 359.207:[C]1[C][C]([C][C]2[C]([C][C]3[C]([C][C]4[C][C][C][C][C]43)C12[C])OC([C])=O)OC([C])=O;499.3569:[C]1[C][C]([C])[C][N+]2[C][C]3[C]([C][C][C]4[C]3[C][C]5[C]4[C][C]([C]6[C][C]([C][C]C56[C])OC([C])=O)OC([C])=O)[C]([C])[C]12 516.36835012009 CNP0080674 C31H50NO5+ 359.207:[C22H30O4]+H+;499.3569:[C31H48NO4]+H+ UHFFFAOYSA HXCNNBUQYOTILV 255.47138553759737 359.207_999.0;499.3569_589.2 2 9 1282 1282_CNP0080674 0.04930353422987687 0.937422139682941 InChI=1S/C30H48N2O5/c1-9-16(2)27(35)31-25-23(34)15-29(6)22-12-13-28(5)20(17(3)32(7)8)10-11-21(28)19(22)14-24-30(29,37-24)26(25)36-18(4)33/h9,17,19-26,34H,10-15H2,1-8H3,(H,31,35) 1061.0;360.0 2 359.207:[C]1[C][C]C2([C])[C][C][C]3[C]([C][C]4C5([C]([C]([C]([C]C35[C])[O])[N])OC([C])=O)O4)[C]12;499.3569:[C]([C])=C([C])C(=N[C]1[C][C]C2([C])[C]3[C][C]C4([C])[C]([C][C][C]4[C]3[C][C]5C2([C]1OC([C])=O)O5)[C]([C])N([C])[C])[O] 516.356322636 CNP0145960 C30H48N2O5 359.207:[C21H30NO4-H]+;499.3569:[C30H46N2O4]+H+ UHFFFAOYSA RRIHUBBCYOKLFC 255.29579020312764 359.207_999.0;499.3569_589.2 2 9 1282 1282_CNP0145960 0.047034035130648424 1.0 InChI=1S/C14H16N2O2/c17-11-6-9(14(18)16-8-11)5-10-7-15-13-4-2-1-3-12(10)13/h1-4,7,9,11,15,17H,5-6,8H2,(H,16,18) 1773.0;796.0;1772.0;448.0;348.0;348.0;2077.0;1977.0 2 91.0543:[c]1[c][c]c([c])[c][c]1;103.0536:[C]([C])([C]N=[C][O])[O];120.08:[c]([c])c1c([c])c([C])[c]n1;129.0567:[c]1[c][c]c2c([C])[c]nc2[c]1;130.0652:[c]1[c][c]c2c([C])[c]nc2[c]1;131.0683:[c]1[c][c]c2c([C])[c]nc2[c]1;158.0598:[C]([C]c1[c]nc([c])c1[c])C(=[N])[O];159.0625:[C]([C]c1[c]nc([c])c1[c])C(=[N])[O] 244.121177752 CNP0353231 C14H16N2O2 91.0543:[C7H4+2H]+H+;103.0536:[C4H7NO2+H]+H+;120.08:[C8H7N+2H]+H+;129.0567:[C9H8N-H]+;130.0652:[C9H8N]+;131.0683:[C9H8N]+H+;158.0598:[C9H8N2O-2H]+;159.0625:[C9H8N2O-H]+ UHFFFAOYSA NUXHSAAEUDFPJT 176.75865955038068 91.0543_68.7;103.0536_68.7;120.08_35.6;129.0567_26.2;130.0652_749.3;131.0683_93.7;158.0598_999.0;159.0625_87.4 8 8 304 304_CNP0353231 1.0 0.9969359324380273 InChI=1S/C14H16N2O2/c17-14(18)11-4-3-5-12-13(11)10(8-15-12)9-16-6-1-2-7-16/h3-5,8,15H,1-2,6-7,9H2,(H,17,18) 1729.0;653.0;653.0;753.0;765.0;865.0 2 120.08:[c][c][c]c1[c]c([c]n1)[C];129.0567:[c]1[c][c]c2c(c([c]n2)[C])[c]1;130.0652:[c]1[c][c]c2c(c([c]n2)[C])[c]1;131.0683:[c]1[c][c]c2c(c([c]n2)[C])[c]1;158.0598:[c]1[c][c]c2c(c([c]n2)[C])c1[C]=O;159.0625:[c]1[c][c]c2c(c([c]n2)[C])c1[C]=O 244.121177752 CNP0397473 C14H16N2O2 120.08:[C8H7N+2H]+H+;129.0567:[C9H7N]+;130.0652:[C9H7N]+H+;131.0683:[C9H7N+H]+H+;158.0598:[C10H6NO+H]+H+;159.0625:[C10H6NO+2H]+H+ UHFFFAOYSA WHPBPRRMDLERRT 176.21705907535457 120.08_35.6;129.0567_26.2;130.0652_749.3;131.0683_93.7;158.0598_999.0;159.0625_87.4 6 8 304 304_CNP0397473 0.004700713878622807 0.9565388331302578 InChI=1S/C14H16N2O2/c1-4-13(17)15-11-7-12-10(5-9(11)3)8(2)6-14(18)16-12/h5-7H,4H2,1-3H3,(H,15,17)(H,16,18) 1630.0;2549.0;1584.0;1584.0;1530.0;1530.0;653.0;753.0 2 91.0543:c1([C])[c][c][c][c][c]1;103.0536:c([C])([c])c([c][c][C])[c];120.08:[C]([C])[C]=Nc([c])c([C])[c];129.0567:c1([C])[c][c]n[c]c1[c][c][C];130.0652:[c]([C])c1[c]c([C])[c][c]c1[n];131.0683:[c]([C])c1[c]c([C])[c][c]c1[n];158.0598:[c]1[c]c(nc2[c][c]c([C])[c]c12)[O];159.0625:[c]1[c]c(nc2[c][c]c([C])[c]c12)[O] 244.121177752 CNP0369566 C14H16N2O2 91.0543:[C7H5+H]+H+;103.0536:[C8H8-H]+;120.08:[C8H9N]+H+;129.0567:[C9H7N]+;130.0652:[C9H8N]+;131.0683:[C9H8N]+H+;158.0598:[C10H7NO]+H+;159.0625:[C10H7NO+H]+H+ UHFFFAOYSA AUOJVBYBILOEAK 169.07652195198963 91.0543_68.7;103.0536_68.7;120.08_35.6;129.0567_26.2;130.0652_749.3;131.0683_93.7;158.0598_999.0;159.0625_87.4 8 8 304 304_CNP0369566 0.004668969934078746 0.9380089777863058 InChI=1S/C14H16N2O2/c1-11(15-17)3-5-13-7-9-14(10-8-13)6-4-12(2)16-18/h3-10,17-18H,1-2H3 1060.0;696.0;1646.0;1546.0;1446.0;1446.0;960.0;448.0 2 91.0543:[c]1[c]c([C])[c][c][c]1;103.0536:[C](=[C])c1[c][c][c][c][c]1;120.08:[C](=[C]C([C])=[N])c([c])[c][c];129.0567:[C](=[C]C([C])=[N])c([c][c])[c][c];130.0652:[C](=[C]C([C])=[N])c([c][c])[c][c];131.0683:[C](=[C]C([C])=[N])c([c][c])[c][c];158.0598:[C](=[C][C]=N[O])c1[c][c]c([C])[c][c]1;159.0625:[C](=[C]C([C])=N[O])c1[c][c][c][c][c]1 244.121177752 CNP0054448 C14H16N2O2 91.0543:[C7H5+H]+H+;103.0536:[C8H6]+H+;120.08:[C8H7N+2H]+H+;129.0567:[C9H8N-H]+;130.0652:[C9H8N]+;131.0683:[C9H8N]+H+;158.0598:[C10H8NO]+;159.0625:[C10H10NO-H]+ UHFFFAOYSA OYPWIVGFUIGWPE 165.8012095597302 91.0543_68.7;103.0536_68.7;120.08_35.6;129.0567_26.2;130.0652_749.3;131.0683_93.7;158.0598_999.0;159.0625_87.4 8 8 304 304_CNP0054448 0.0044670549654534705 0.93238211445667 InChI=1S/C14H16N2O2/c1-9(2)13-14(18)16-11(8-15-13)7-10-3-5-12(17)6-4-10/h3-6,8-9,17H,7H2,1-2H3,(H,16,18) 808.0;1377.0;1877.0;970.0;970.0;1070.0;1001.0;1001.0 2 91.0543:[c]1[c]c([c][c][c]1)[C];103.0536:[c]1[c]c([c][c][c]1)[C][c];120.08:[C]([C])([C])[c]n[c][c][C][c];129.0567:[c]1[c]c([c][c][c]1)[C]c([c])[n];130.0652:[c]1[c]c([c][c][c]1)[C]c([c])[n];131.0683:[c]1[c]c([c][c][c]1)[C]c([c])[n];158.0598:[c]1[c]c([c][c]c1[O])[C][c][c]n[c];159.0625:[c]1[c]c([c][c]c1[O])[C][c][c]n[c] 244.121177752 CNP0315518 C14H16N2O2 91.0543:[C7H5+H]+H+;103.0536:[C8H5+H]+H+;120.08:[C8H10N]+;129.0567:[C9H7N]+;130.0652:[C9H7N]+H+;131.0683:[C9H7N+H]+H+;158.0598:[C10H8NO]+;159.0625:[C10H8NO]+H+ UHFFFAOYSA OVNQNQOVBVQZCE 164.8066127401106 91.0543_68.7;103.0536_68.7;120.08_35.6;129.0567_26.2;130.0652_749.3;131.0683_93.7;158.0598_999.0;159.0625_87.4 8 8 304 304_CNP0315518 0.004535124450246963 0.9258890210892012 InChI=1S/C14H16N2O2/c17-13-12-7-4-8-16(12)14(18)11(15-13)9-10-5-2-1-3-6-10/h1-3,5-6,11-12H,4,7-9H2,(H,15,17) 348.0;753.0;1061.0;1056.0;1056.0;1156.0;1113.0;1213.0 2 91.0543:[c]1[c][c][c]c([c]1)[C];103.0536:[c]1[c][c][c]c([c]1)[C][C];120.08:[c]1[c][c][c]c([c]1)[C][C][N];129.0567:[c]1[c][c][c]c([c]1)[C][C]N=[C];130.0652:[c]1[c][c][c]c([c]1)[C][C]N=[C];131.0683:[c]1[c][c][c]c([c]1)[C][C]N=[C];158.0598:[c]1[c][c][c]c([c]1)[C][C]([C]=O)N=[C];159.0625:[c]1[c][c][c]c([c]1)[C][C]([C]=O)N=[C] 244.121177752 CNP0184686 C14H16N2O2 91.0543:[C7H7]+;103.0536:[C8H8-H]+;120.08:[C8H8N+H]+H+;129.0567:[C9H7N]+;130.0652:[C9H7N]+H+;131.0683:[C9H7N+H]+H+;158.0598:[C10H6NO+H]+H+;159.0625:[C10H6NO+2H]+H+ UHFFFAOYSA QZBUWPVZSXDWSB 163.65890226014136 91.0543_68.7;103.0536_68.7;120.08_35.6;129.0567_26.2;130.0652_749.3;131.0683_93.7;158.0598_999.0;159.0625_87.4 8 8 304 304_CNP0184686 0.00447590784409663 0.9076274222161334 InChI=1S/C14H16N2O2/c1-3-11-14(18)16(2)12(13(17)15-11)9-10-7-5-4-6-8-10/h3-8,12H,9H2,1-2H3,(H,15,17) 348.0;753.0;1058.0;970.0;970.0;1070.0;1365.0;1115.0 2 91.0543:[c]1[c][c][c]c([c]1)[C];103.0536:[c]1[c][c][c]c([c]1)[C][C];120.08:[c]1[c][c][c]c([c]1)[C][C][N];129.0567:[c]1[c][c][c]c([c]1)[C][C][C]=[N];130.0652:[c]1[c][c][c]c([c]1)[C][C][C]=[N];131.0683:[c]1[c][c][c]c([c]1)[C][C][C]=[N];158.0598:[c]1[c][c][c]c([c]1)[C][C]C(=N[C])[O];159.0625:[c]1[c][c][c]c([c]1)[C][C](C(=[N])[O])[N] 244.121177752 CNP0080870 C14H16N2O2 91.0543:[C7H7]+;103.0536:[C8H8-H]+;120.08:[C8H8N+H]+H+;129.0567:[C9H7N]+;130.0652:[C9H7N]+H+;131.0683:[C9H7N+H]+H+;158.0598:[C10H9NO-H]+;159.0625:[C9H9N2O-2H]+ UHFFFAOYSA BMQAHUYSWMCDPJ 160.43100652209114 91.0543_68.7;103.0536_68.7;120.08_35.6;129.0567_26.2;130.0652_749.3;131.0683_93.7;158.0598_999.0;159.0625_87.4 8 8 304 304_CNP0080870 0.0044218489348759665 0.9070665084138712 InChI=1S/C14H16N2O2/c1-9(17)16-6-5-14-12(8-16)11-7-10(18-2)3-4-13(11)15-14/h3-4,7,15H,5-6,8H2,1-2H3 1934.0;1113.0;1213.0;1629.0;753.0;653.0 2 120.08:[C][C]c1c([C])[c]c([c])n1;129.0567:[c]1[c][c][c]c2c([C])[c]nc12;130.0652:[c]1[c][c][c]c2c([C])[c]nc12;131.0683:[C]1[C]c2c([C][N]1)[c]c([c])n2;158.0598:[c]1[c]c([c]c2c([C])[c]nc12)O[C];159.0625:[c]1[c]c([c]c2c([C])[c]nc12)O[C] 244.121177752 CNP0395528 C14H16N2O2 120.08:[C8H8N+H]+H+;129.0567:[C9H5N+H]+H+;130.0652:[C9H5N+2H]+H+;131.0683:[C8H8N2-H]+;158.0598:[C10H9NO-H]+;159.0625:[C10H9NO]+ UHFFFAOYSA CTOQTKICLRDBJE 160.33186015028 120.08_35.6;129.0567_26.2;130.0652_749.3;131.0683_93.7;158.0598_999.0;159.0625_87.4 6 8 304 304_CNP0395528 0.004554757617330609 0.8832110568612639 InChI=1S/C14H16N2O2/c1-18-9-14(17)16-7-6-13-11(8-16)10-4-2-3-5-12(10)15-13/h2-5,15H,6-9H2,1H3 2141.0;753.0;1934.0;653.0;653.0;753.0;1772.0;1672.0 2 91.0543:[c]([c][c][c][c][C])[c];103.0536:C([C]O[C])([N][C])=O;120.08:[C][C]c1c([C])c([c])[c]n1;129.0567:[c]1[c][c]c2c([C])[c]nc2[c]1;130.0652:[c]1[c][c]c2c([C])[c]nc2[c]1;131.0683:[c]1[c][c]c2c([C])[c]nc2[c]1;158.0598:[C]1[C]c2c([C]N1[C]=O)c([c])[c]n2;159.0625:[C]1[C]c2c([C]N1[C]=O)c([c])[c]n2 244.121177752 CNP0124964 C14H16N2O2 91.0543:[C7H6]+H+;103.0536:[C4H7NO2+H]+H+;120.08:[C8H8N+H]+H+;129.0567:[C9H7N]+;130.0652:[C9H7N]+H+;131.0683:[C9H7N+H]+H+;158.0598:[C9H8N2O-2H]+;159.0625:[C9H8N2O-H]+ UHFFFAOYSA PMHXFMFLKLCCDZ 156.11520251087205 91.0543_68.7;103.0536_68.7;120.08_35.6;129.0567_26.2;130.0652_749.3;131.0683_93.7;158.0598_999.0;159.0625_87.4 8 8 304 304_CNP0124964 0.004401816824867518 0.8819812731418826 InChI=1S/C14H16N2O2/c1-2-18-14(17)16-8-7-13-11(9-16)10-5-3-4-6-12(10)15-13/h3-6,15H,2,7-9H2,1H3 2141.0;753.0;1934.0;653.0;653.0;753.0;1784.0;1684.0 2 91.0543:[c]([c][c][c][c][C])[c];103.0536:[C]([C])OC([N][C])=O;120.08:[C][C]c1c([C])c([c])[c]n1;129.0567:[c]1[c][c]c2c([C])[c]nc2[c]1;130.0652:[c]1[c][c]c2c([C])[c]nc2[c]1;131.0683:[c]1[c][c]c2c([C])[c]nc2[c]1;158.0598:[C]1[C]c2c([C]N1[C]=O)c([c])[c]n2;159.0625:[C]1[C]c2c([C]N1[C]=O)c([c])[c]n2 244.121177752 CNP0366142 C14H16N2O2 91.0543:[C7H6]+H+;103.0536:[C4H7NO2+H]+H+;120.08:[C8H8N+H]+H+;129.0567:[C9H7N]+;130.0652:[C9H7N]+H+;131.0683:[C9H7N+H]+H+;158.0598:[C9H8N2O-2H]+;159.0625:[C9H8N2O-H]+ UHFFFAOYSA AKPNWVKYAAVIIB 155.89782758909735 91.0543_68.7;103.0536_68.7;120.08_35.6;129.0567_26.2;130.0652_749.3;131.0683_93.7;158.0598_999.0;159.0625_87.4 8 8 304 304_CNP0366142 0.004391549257073566 0.8809642819388328 InChI=1S/C14H16N2O2/c1-2-18-14(17)12-7-10-9-5-3-4-6-11(9)16-13(10)8-15-12/h3-6,12,15-16H,2,7-8H2,1H3 2184.0;753.0;2077.0;653.0;653.0;753.0;1784.0;1684.0 2 91.0543:[c]([c][c][c][c][C])[c];103.0536:[C]([C])OC([C][N])=O;120.08:[c]([c])c1[c]c([C])c([C])n1;129.0567:[c]1[c][c]c2[c]c([C])nc2[c]1;130.0652:[c]1[c][c]c2[c]c([C])nc2[c]1;131.0683:[c]1[c][c]c2[c]c([C])nc2[c]1;158.0598:c1([c])c2[C][C]([C]=O)[N][C]c2n[c]1;159.0625:c1([c])c2[C][C]([C]=O)[N][C]c2n[c]1 244.121177752 CNP0109819 C14H16N2O2 91.0543:[C7H6]+H+;103.0536:[C4H7NO2+H]+H+;120.08:[C8H7N+2H]+H+;129.0567:[C9H7N]+;130.0652:[C9H7N]+H+;131.0683:[C9H7N+H]+H+;158.0598:[C9H8N2O-2H]+;159.0625:[C9H8N2O-H]+ UHFFFAOYSA IDYXWUNHHTZQSB 155.71806558727172 91.0543_68.7;103.0536_68.7;120.08_35.6;129.0567_26.2;130.0652_749.3;131.0683_93.7;158.0598_999.0;159.0625_87.4 8 8 304 304_CNP0109819 0.004423748030173544 0.8809642819388328 InChI=1S/C14H16N2O2/c1-16-8-12-10(7-13(16)14(17)18-2)9-5-3-4-6-11(9)15-12/h3-6,13,15H,7-8H2,1-2H3 2184.0;753.0;2077.0;653.0;653.0;753.0;1784.0;1684.0 2 91.0543:[c]([c][c][c][c][C])[c];103.0536:C([C][N][C])(=O)O[C];120.08:[c]([c])c1[c]c([C])c([C])n1;129.0567:[c]1[c][c]c2[c]c([C])nc2[c]1;130.0652:[c]1[c][c]c2[c]c([C])nc2[c]1;131.0683:[c]1[c][c]c2[c]c([C])nc2[c]1;158.0598:c12[C][C]([C]=O)N([C])[C]c1n[c][c]2;159.0625:c12[C][C]([C]=O)N([C])[C]c1n[c][c]2 244.121177752 CNP0151285 C14H16N2O2 91.0543:[C7H6]+H+;103.0536:[C4H7NO2+H]+H+;120.08:[C8H7N+2H]+H+;129.0567:[C9H7N]+;130.0652:[C9H7N]+H+;131.0683:[C9H7N+H]+H+;158.0598:[C9H8N2O-2H]+;159.0625:[C9H8N2O-H]+ UHFFFAOYSA DTYNBONEAKXFNI 155.71806558727172 91.0543_68.7;103.0536_68.7;120.08_35.6;129.0567_26.2;130.0652_749.3;131.0683_93.7;158.0598_999.0;159.0625_87.4 8 8 304 304_CNP0151285 0.004428913121298187 0.8799999274589344 InChI=1S/C14H16N2O2/c1-4-18-14(17)12(10-15)9-11-5-7-13(8-6-11)16(2)3/h5-9H,4H2,1-3H3 1017.0;348.0;753.0;853.0;865.0;1967.0 2 91.0543:[c]1[c]c([c][c][c]1)[C];120.08:[c]1[c][c][c][c]c1N([C])[C];129.0567:[c]1[c]c([c][c][c]1)[C]=[C]C#N;130.0652:[c]1[c]c([c][c][c]1)[C]=[C]C#N;158.0598:[c]1[c]c([c][c][c]1)[C]=C(C#N)[C]=O;159.0625:[C]([C])O[C]C(=[C]c([c])[c][c])C#N 244.121177752 CNP0067280 C14H16N2O2 91.0543:[C7H5+H]+H+;120.08:[C8H10N]+;129.0567:[C9H5N+H]+H+;130.0652:[C9H5N+2H]+H+;158.0598:[C10H5NO+2H]+H+;159.0625:[C10H9NO]+ UHFFFAOYSA UWWFWHASAAPOLK 155.54760758207348 91.0543_68.7;120.08_35.6;129.0567_26.2;130.0652_749.3;158.0598_999.0;159.0625_87.4 6 8 304 304_CNP0067280 0.004340935623625424 0.869717273994841 InChI=1S/C14H16N2O2/c1-8-13-10(7-12(15-8)14(17)18-2)9-5-3-4-6-11(9)16-13/h3-6,8,12,15-16H,7H2,1-2H3 2184.0;753.0;1977.0;696.0;696.0;796.0;1784.0;1684.0 2 91.0543:[c]([c][c][c][c][C])[c];103.0536:[C]([C])(C(=O)O[C])[N];120.08:[C]([C])c1c([C])c([c])[c]n1;129.0567:[c]1[c][c]c2c([C])[c]nc2[c]1;130.0652:[c]1[c][c]c2c([C])[c]nc2[c]1;131.0683:[c]1[c][c]c2c([C])[c]nc2[c]1;158.0598:[C]1([C])c2c([C][C]([C]=O)[N]1)[c][c]n2;159.0625:[C]1([C])c2c([C][C]([C]=O)[N]1)[c][c]n2 244.121177752 CNP0403082 C14H16N2O2 91.0543:[C7H6]+H+;103.0536:[C4H7NO2+H]+H+;120.08:[C8H8N+H]+H+;129.0567:[C9H7N]+;130.0652:[C9H7N]+H+;131.0683:[C9H7N+H]+H+;158.0598:[C9H8N2O-2H]+;159.0625:[C9H8N2O-H]+ UHFFFAOYSA WZHYQHKXXRMALW 153.73005953913926 91.0543_68.7;103.0536_68.7;120.08_35.6;129.0567_26.2;130.0652_749.3;131.0683_93.7;158.0598_999.0;159.0625_87.4 8 8 304 304_CNP0403082 0.004396609607764214 0.8693477720472121 InChI=1S/C14H16N2O2/c1-14(13(17)18-2)12-10(7-8-15-14)9-5-3-4-6-11(9)16-12/h3-6,15-16H,7-8H2,1-2H3 2141.0;753.0;2077.0;696.0;696.0;796.0;1784.0;1684.0 2 91.0543:[c][c][c][c][c][C][C];103.0536:[C]([C])(C(=O)O[C])[N];120.08:[c]([c])c1[c]c([C][C])[c]n1;129.0567:[c]1[c][c]c2c([C])[c]nc2[c]1;130.0652:[c]1[c][c]c2c([C])[c]nc2[c]1;131.0683:[c]1[c][c]c2c([C])[c]nc2[c]1;158.0598:[C]1[C]c2[c][c]nc2C([C])([C]=O)[N]1;159.0625:[C]1[C]c2[c][c]nc2C([C])([C]=O)[N]1 244.121177752 CNP0341153 C14H16N2O2 91.0543:[C7H7]+;103.0536:[C4H7NO2+H]+H+;120.08:[C8H7N+2H]+H+;129.0567:[C9H7N]+;130.0652:[C9H7N]+H+;131.0683:[C9H7N+H]+H+;158.0598:[C9H8N2O-2H]+;159.0625:[C9H8N2O-H]+ UHFFFAOYSA SKAHIUROFYZNQA 153.66474687017512 91.0543_68.7;103.0536_68.7;120.08_35.6;129.0567_26.2;130.0652_749.3;131.0683_93.7;158.0598_999.0;159.0625_87.4 8 8 304 304_CNP0341153 0.004380355121548976 0.8662682065213978 InChI=1S/C14H16N2O2/c1-4-11-8(2)15-13-6-5-10(16-9(3)17)7-12(13)14(11)18/h5-7H,4H2,1-3H3,(H,15,18)(H,16,17) 1465.0;2167.0;1013.0;653.0;753.0 2 120.08:[c]1[c][c][c][c]c1n[c][C];130.0652:[C]([C])c1c([C])nc([c])[c][c]1;131.0683:[c]1[c]c([c][c]c1[n])N=[C][C];158.0598:[c]1[c][c][c]c2c1nc([C])[c]c2=O;159.0625:[c]1[c][c][c]c2c1nc([C])[c]c2=O 244.121177752 CNP0332623 C14H16N2O2 120.08:[C8H7N+2H]+H+;130.0652:[C9H10N-2H]+;131.0683:[C8H6N2]+H+;158.0598:[C10H7NO]+H+;159.0625:[C10H7NO+H]+H+ UHFFFAOYSA IDTIDICFFKDZSP 153.12040699583463 120.08_35.6;130.0652_749.3;131.0683_93.7;158.0598_999.0;159.0625_87.4 5 8 304 304_CNP0332623 0.0044712720827440235 0.8393658536213283 InChI=1S/C14H16N2O2/c1-9-3-4-13-12(7-9)15-14(18-13)11-5-6-16(8-11)10(2)17/h3-4,7,11H,5-6,8H2,1-2H3 1356.0;2182.0;2182.0;2282.0;753.0;653.0 2 91.0543:[c]1[c]c([C])[c][c][c]1;129.0567:[c]1[c]c([C])[c]c([c]1)n[c][C];130.0652:[c]1[c]c([C])[c]c([c]1)n[c][C];131.0683:[c]1[c]c([C])[c]c([c]1)n[c][C];158.0598:[c]1[c]c([C])[c]c2c1oc([C][C])n2;159.0625:[c]1[c]c([C])[c]c2c1oc([C][C])n2 244.121177752 CNP0014162 C14H16N2O2 91.0543:[C7H6]+H+;129.0567:[C9H7N]+;130.0652:[C9H7N]+H+;131.0683:[C9H7N+H]+H+;158.0598:[C10H9NO-H]+;159.0625:[C10H9NO]+ UHFFFAOYSA WILGODWFGOVVDR 148.36518315846703 91.0543_68.7;129.0567_26.2;130.0652_749.3;131.0683_93.7;158.0598_999.0;159.0625_87.4 6 8 304 304_CNP0014162 0.004282647539016888 0.7968319928362531 InChI=1S/C14H16N2O2/c17-13-10-15(9-11-5-2-1-3-6-11)14(18)12-7-4-8-16(12)13/h1-3,5-6,12H,4,7-10H2 305.0;653.0;1553.0;1453.0;1353.0;1496.0;1396.0 2 91.0543:[c]1[c][c][c]c([c]1)[C];120.08:[c]1[c][c][c]c([c]1)[C][N][C];129.0567:[c]1[c][c][c]c([c]1)[C][N][C][C];130.0652:[c]1[c][c][c]c([c]1)[C][N][C][C];131.0683:[c]1[c][c][c]c([c]1)[C][N][C][C];158.0598:[c]1[c][c][c]c([c]1)[C]N([C][C])[C]=O;159.0625:[c]1[c][c][c]c([c]1)[C]N([C][C])[C]=O 244.121177752 CNP0369825 C14H16N2O2 91.0543:[C7H7]+;120.08:[C8H9N]+H+;129.0567:[C9H9N-2H]+;130.0652:[C9H9N-H]+;131.0683:[C9H9N]+;158.0598:[C10H9NO-H]+;159.0625:[C10H9NO]+ UHFFFAOYSA NELSGUAWZIBOMG 140.84695494059463 91.0543_68.7;120.08_35.6;129.0567_26.2;130.0652_749.3;131.0683_93.7;158.0598_999.0;159.0625_87.4 7 8 304 304_CNP0369825 0.004114903456356097 0.7719173285484006 InChI=1S/C14H16N2O2/c1-3-18-14(17)13-9-11(2)16(15-13)10-12-7-5-4-6-8-12/h4-9H,3,10H2,1-2H3 305.0;1569.0;1469.0;1369.0;1121.0;1685.0;1585.0 2 91.0543:[c]1[c][c][c]c([c]1)[C];120.08:[c]1[c][c][c]c([c]1)[C]n[c];129.0567:[c]1[c][c][c]c([c]1)[C]n[c][c];130.0652:[c]1[c][c][c]c([c]1)[C]n[c][c];131.0683:[c]1[c][c][c]c([c]1)[C]n[c][C];158.0598:[c]1[c][c][c]c([c]1)[C]nn[c][C]=O;159.0625:[c]1[c][c][c]c([c]1)[C]nn[c][C]=O 244.121177752 CNP0054836 C14H16N2O2 91.0543:[C7H7]+;120.08:[C8H7N+2H]+H+;129.0567:[C9H8N-H]+;130.0652:[C9H8N]+;131.0683:[C9H10N-H]+;158.0598:[C9H7N2O-H]+;159.0625:[C9H7N2O]+ UHFFFAOYSA SKWMMSUYSUVJKJ 136.4430722779261 91.0543_68.7;120.08_35.6;129.0567_26.2;130.0652_749.3;131.0683_93.7;158.0598_999.0;159.0625_87.4 7 8 304 304_CNP0054836 0.004073275896219036 0.7576303168986919 InChI=1S/C14H16N2O2/c1-14(2,3)18-13(17)16-9-5-7-12(16)11-6-4-8-15-10-11/h4-10H,1-3H3 2550.0;1774.0;1226.0;1226.0;1326.0;1584.0;1584.0 2 91.0543:[c]([c])[c]-[c][c][c][c];103.0536:[C]([C])([C])OC([n])=O;129.0567:[c]1[c][c]n[c]c1-[c][c][c][c];130.0652:[c]1[c][c]n[c]c1-[c][c][c][c];131.0683:[c]1[c][c]n[c]c1-[c][c][c][c];158.0598:[c]1[c][c]n(c1-c([c])[c]n[c])[C]=O;159.0625:[c]1[c][c]n(c1-c([c])[c]n[c])[C]=O 244.121177752 CNP0280975 C14H16N2O2 91.0543:[C7H5+H]+H+;103.0536:[C4H6NO2+2H]+H+;129.0567:[C9H7N]+;130.0652:[C9H7N]+H+;131.0683:[C9H7N+H]+H+;158.0598:[C9H6N2O]+;159.0625:[C9H6N2O]+H+ UHFFFAOYSA GAZXWECQNOAQME 133.9177192497429 91.0543_68.7;103.0536_68.7;129.0567_26.2;130.0652_749.3;131.0683_93.7;158.0598_999.0;159.0625_87.4 7 8 304 304_CNP0280975 0.004057888222941496 0.7485015342687359 InChI=1S/C14H16N2O2/c1-2-9-7-12-13(17)15-11-6-4-3-5-10(11)14(18)16(12)8-9/h2-6,12-13,15,17H,7-8H2,1H3 1553.0;1349.0;1449.0;1013.0;1013.0 2 91.0543:[c]1[c][c]c([c][c]1)[C];129.0567:[C]([C])([C]([N])[O])N([C])[C]=O;130.0652:[C]([C])([C]([N])[O])N([C])[C]=O;158.0598:[c]1[c][c]c2c([c]1)[N][C][C][N]C2=O;159.0625:[c]1[c][c]c2c([c]1)[N][C][C][N]C2=O 244.121177752 CNP0320444 C14H16N2O2 91.0543:[C7H4+2H]+H+;129.0567:[C5H8N2O2]+H+;130.0652:[C5H8N2O2+H]+H+;158.0598:[C9H6N2O]+;159.0625:[C9H6N2O]+H+ UHFFFAOYSA ULQQQQMOGBDJEB 132.3041278687451 91.0543_68.7;129.0567_26.2;130.0652_749.3;158.0598_999.0;159.0625_87.4 5 8 304 304_CNP0320444 0.004020824188317316 0.7339806891586016 InChI=1S/C14H16N2O2/c1-3-18-14(17)13-9-15-10-16(13)11(2)12-7-5-4-6-8-12/h4-11H,3H2,1-2H3 653.0;1226.0;1730.0;1673.0;1326.0;1685.0;1585.0 2 91.0543:[c]1[c][c][c]c([c]1)[C];120.08:[c]1[c][c][c]c([c]1)[C]([C])[n];129.0567:[C]([C])OC([c]n[c][n])=O;130.0652:[c]1[c][c][c]c([c]1)[C]([C])n[c];131.0683:[c]1[c][c][c]c([c]1)[C]([C])n[c];158.0598:[c]1[c][c][c]c([c]1)[C]([C])n[c][C]=O;159.0625:[c]1[c][c][c]c([c]1)[C]([C])n[c][C]=O 244.121177752 CNP0063831 C14H16N2O2 91.0543:[C7H6]+H+;120.08:[C8H9N]+H+;129.0567:[C5H6N2O2+2H]+H+;130.0652:[C9H9N-H]+;131.0683:[C9H10N-H]+;158.0598:[C10H9NO-H]+;159.0625:[C10H9NO]+ UHFFFAOYSA NPUKDXXFDDZOKR 129.73744275153905 91.0543_68.7;120.08_35.6;129.0567_26.2;130.0652_749.3;131.0683_93.7;158.0598_999.0;159.0625_87.4 7 8 304 304_CNP0063831 0.00399656722686984 0.7215963279986359 InChI=1S/C14H16N2O2/c1-9(17)8-12-10-4-2-3-5-11(10)15-14-13(18)6-7-16(12)14/h2-5,13-14,18H,6-8H2,1H3 1466.0;1266.0;1101.0;710.0;610.0 2 91.0543:[c]1[c][c]c([c][c]1)=[C];103.0536:[c]1[c][c]c([c][c]1)=[C][C];131.0683:[c]1[c][c]c=2c([c]1)=N[C][N][C]2;158.0598:[c]1[c][c]c(c([c]1)=[N])=[C][C]C([C])=O;159.0625:[c]1[c][c]c(c([c]1)=[N])=[C][C]C([C])=O 244.121177752 CNP0204222 C14H16N2O2 91.0543:[C7H4+2H]+H+;103.0536:[C8H6]+H+;131.0683:[C8H5N2+H]+H+;158.0598:[C10H9NO-H]+;159.0625:[C10H9NO]+ UHFFFAOYSA KXAYDKYLAJBWKT 127.54839967351572 91.0543_68.7;103.0536_68.7;131.0683_93.7;158.0598_999.0;159.0625_87.4 5 8 304 304_CNP0204222 0.0039392928062016806 0.7158383256511506 InChI=1S/C14H16N2O2/c1-17-13-7-9(3-5-11(13)15)10-4-6-12(16)14(8-10)18-2/h3-8H,15-16H2,1-2H3 2548.0;2648.0;1584.0;1684.0;1784.0;1584.0;1324.0 2 91.0543:[c][c][c]-c([c][c])[c];120.08:[c]([c]c([c])-c([c])[c])[c][N];129.0567:[c]1[c]c([c][c]c1[N])-c([c])[c];130.0652:[c]1[c]c([c][c]c1[N])-c([c])[c];131.0683:[c]1[c]c([c][c]c1[N])-c([c])[c];158.0598:[c]1[c]c([c]c(c1[N])O[C])-[c][c][c];159.0625:[c]1[c]c([c]c(c1[N])O[C])-c([c])[c] 244.121177752 CNP0043147 C14H16N2O2 91.0543:[C7H5+H]+H+;120.08:[C8H7N+2H]+H+;129.0567:[C9H6N]+H+;130.0652:[C9H6N+H]+H+;131.0683:[C9H6N+2H]+H+;158.0598:[C10H8NO]+;159.0625:[C10H10NO-H]+ UHFFFAOYSA JRBJSXQPQWSCCF 126.53062289688629 91.0543_68.7;120.08_35.6;129.0567_26.2;130.0652_749.3;131.0683_93.7;158.0598_999.0;159.0625_87.4 7 8 304 304_CNP0043147 0.00398399164732313 0.6453708951440932 InChI=1S/C14H16N2O2/c1-9(17)8-12-10-4-2-3-5-11(10)15-14-13(18)6-7-16(12)14/h2-5,12-13,18H,6-8H2,1H3 1058.0;958.0;1466.0;1101.0;1101.0;1001.0 2 91.0543:[c]1[c][c]c([c][c]1)[C];103.0536:[c]1[c][c]c([c][c]1)[C][C];120.08:[c]1[c][c]c(c([c]1)[N])[C][C];131.0683:[c]1[c][c]c2c([c]1)N=[C][N][C]2;158.0598:[c]1[c][c]c2c([c]1)N=C([C][O])[N][C]2;159.0625:[c]1[c][c]c2c([c]1)N=C([C][O])[N][C]2 244.121177752 CNP0231441 C14H16N2O2 91.0543:[C7H5+H]+H+;103.0536:[C8H7]+;120.08:[C8H7N+2H]+H+;131.0683:[C8H5N2+H]+H+;158.0598:[C9H7N2O-H]+;159.0625:[C9H7N2O]+ UHFFFAOYSA XCVYWXLCLJENRL 114.0748943384992 91.0543_68.7;103.0536_68.7;120.08_35.6;131.0683_93.7;158.0598_999.0;159.0625_87.4 6 8 304 304_CNP0231441 0.0037727697277150055 0.6336398478656377 InChI=1S/C14H16N2O2/c1-10(17)16(11(2)18)8-7-12-9-15-14-6-4-3-5-13(12)14/h3-6,9,15H,7-8H2,1-2H3 1773.0;1573.0;1629.0;448.0;348.0;348.0 2 91.0543:[c]1[c][c]c([c])[c][c]1;103.0536:[c]1[c][c]c([c][C])[c][c]1;120.08:[c]([c])c1[c]c([C][C])[c]n1;129.0567:[c]1[c][c]c2c([C])[c]nc2[c]1;130.0652:[c]1[c][c]c2c([C])[c]nc2[c]1;131.0683:[c]1[c][c]c2c([C])[c]nc2[c]1 244.121177752 CNP0369161 C14H16N2O2 91.0543:[C7H4+2H]+H+;103.0536:[C8H6]+H+;120.08:[C8H8N+H]+H+;129.0567:[C9H8N-H]+;130.0652:[C9H8N]+;131.0683:[C9H8N]+H+ UHFFFAOYSA VEVOJILUBGTUNQ 112.00133014643724 91.0543_68.7;103.0536_68.7;120.08_35.6;129.0567_26.2;130.0652_749.3;131.0683_93.7 6 8 304 304_CNP0369161 0.003792508493609321 0.5922560208346727 InChI=1S/C14H16N2O2/c1-8(17)3-5-11-9(2)16-13-6-4-10(15)7-12(13)14(11)18/h4,6-7H,3,5,15H2,1-2H3,(H,16,18) 696.0;696.0 2 158.0598:[c]1[c]c([c]c2c1n[c][c]c2=O)[N];159.0625:[c]1[c]c([c]c2c1n[c][c]c2=O)[N] 244.121177752 CNP0378936 C14H16N2O2 158.0598:[C9H6N2O]+;159.0625:[C9H6N2O]+H+ UHFFFAOYSA KPXPUAOOEMFAQW 104.68638035337908 158.0598_999.0;159.0625_87.4 2 8 304 304_CNP0378936 0.00379238911034812 0.5437012650897707 InChI=1S/C14H16N2O2/c1-2-8-18-10-5-6-12-11(9-10)14(17)16-7-3-4-13(16)15-12/h5-6,9H,2-4,7-8H2,1H3 1967.0;1013.0;1113.0 2 131.0683:[C]1[C][C]n2c1nc([c])[c][c]2;158.0598:[c]1[c][c][c]c2c1nc([C])nc2=O;159.0625:[c]1[c][c][c]c2c1nc([C])nc2=O 244.121177752 CNP0108818 C14H16N2O2 131.0683:[C8H7N2]+;158.0598:[C9H5N2O]+H+;159.0625:[C9H5N2O+H]+H+ UHFFFAOYSA JUMCOUGWVXKBLS 96.10390681311404 131.0683_93.7;158.0598_999.0;159.0625_87.4 3 8 304 304_CNP0108818 0.0037469358970826927 0.5437012650897707 InChI=1S/C14H16N2O2/c1-9(2)18-10-5-6-12-11(8-10)14(17)16-7-3-4-13(16)15-12/h5-6,8-9H,3-4,7H2,1-2H3 1967.0;1013.0;1113.0 2 131.0683:[C]1[C][C]n2c1nc([c])[c][c]2;158.0598:[c]1[c][c][c]c2c1nc([C])nc2=O;159.0625:[c]1[c][c][c]c2c1nc([C])nc2=O 244.121177752 CNP0166361 C14H16N2O2 131.0683:[C8H7N2]+;158.0598:[C9H5N2O]+H+;159.0625:[C9H5N2O+H]+H+ UHFFFAOYSA YGXAFCBTEFPUKT 96.10390681311404 131.0683_93.7;158.0598_999.0;159.0625_87.4 3 8 304 304_CNP0166361 0.003755292163160855 0.4966037117131935 InChI=1S/C14H16N2O2/c1-18-10-6-7-12-11(9-10)14(17)16-8-4-2-3-5-13(16)15-12/h6-7,9H,2-5,8H2,1H3 1877.0;1113.0;1213.0 2 120.08:[C]([C][C])[C][c]n[c][c][c];158.0598:[c]1[c][c][c]c2c1nc([C])nc2=O;159.0625:[c]1[c][c][c]c2c1nc([C])nc2=O 244.121177752 CNP0394689 C14H16N2O2 120.08:[C8H10N]+;158.0598:[C9H4N2O+H]+H+;159.0625:[C9H4N2O+2H]+H+ UHFFFAOYSA NVDVFLBEVFYGCA 87.77900641016777 120.08_35.6;158.0598_999.0;159.0625_87.4 3 8 304 304_CNP0394689 0.003611111197446341 0.4787040809262268 InChI=1S/C14H16N2O2/c1-2-10-13-9(7-12(15-10)14(17)18)8-5-3-4-6-11(8)16-13/h3-6,10,12,15-16H,2,7H2,1H3,(H,17,18) 2184.0;1244.0;1877.0;696.0;696.0;796.0 2 91.0543:[c]([c][c][c][c][C])[c];103.0536:[C]([C])[N][C]C(=O)[O];120.08:[C]([C])[C]c1c([C])[c][c]n1;129.0567:[c]1[c][c]c2c([C])[c]nc2[c]1;130.0652:[c]1[c][c]c2c([C])[c]nc2[c]1;131.0683:[c]1[c][c]c2c([C])[c]nc2[c]1 244.121177752 CNP0349907 C14H16N2O2 91.0543:[C7H6]+H+;103.0536:[C4H6NO2+2H]+H+;120.08:[C8H9N]+H+;129.0567:[C9H7N]+;130.0652:[C9H7N]+H+;131.0683:[C9H7N+H]+H+ UHFFFAOYSA OOJCKCNYTLTQGT 84.6150916658168 91.0543_68.7;103.0536_68.7;120.08_35.6;129.0567_26.2;130.0652_749.3;131.0683_93.7 6 8 304 304_CNP0349907 0.0034233799145063607 0.4787040809262268 InChI=1S/C14H16N2O2/c1-14(2)12-9(7-11(16-14)13(17)18)8-5-3-4-6-10(8)15-12/h3-6,11,15-16H,7H2,1-2H3,(H,17,18) 2184.0;1244.0;1877.0;696.0;696.0;796.0 2 91.0543:[c]([c][c][c][c][C])[c];103.0536:C([C][N][C][C])(=O)[O];120.08:c1([C])[c][c]nc1[C]([C])[C];129.0567:[c]1[c][c]c2c([C])[c]nc2[c]1;130.0652:[c]1[c][c]c2c([C])[c]nc2[c]1;131.0683:[c]1[c][c]c2c([C])[c]nc2[c]1 244.121177752 CNP0364698 C14H16N2O2 91.0543:[C7H6]+H+;103.0536:[C4H6NO2+2H]+H+;120.08:[C8H9N]+H+;129.0567:[C9H7N]+;130.0652:[C9H7N]+H+;131.0683:[C9H7N+H]+H+ UHFFFAOYSA CWGHZIOJFVTEPN 84.6150916658168 91.0543_68.7;103.0536_68.7;120.08_35.6;129.0567_26.2;130.0652_749.3;131.0683_93.7 6 8 304 304_CNP0364698 0.003422080201095615 0.4713411072540765 InChI=1S/C14H16N2O2/c1-18-11-7-5-6-10-13(11)15-12-8-3-2-4-9-16(12)14(10)17/h5-7H,2-4,8-9H2,1H3 1113.0;1213.0 2 158.0598:[c]1[c][c][c]c2c1c(nc([C])n2)=O;159.0625:[c]1[c][c][c]c2c1c(nc([C])n2)=O 244.121177752 CNP0189944 C14H16N2O2 158.0598:[C9H4N2O+H]+H+;159.0625:[C9H4N2O+2H]+H+ UHFFFAOYSA FWIOKLBSOBCDQW 83.31362230922278 158.0598_999.0;159.0625_87.4 2 8 304 304_CNP0189944 0.003560334911506913 0.4140315475585491 InChI=1S/C14H16N2O2/c1-2-13(17)15-7-10-6-11(9-15)12-4-3-5-14(18)16(12)8-10/h2-5,10-11H,1,6-9H2 1406.0;1349.0;1639.0;1539.0;1439.0;1506.0 2 91.0543:[c]([c][c])[c][C]([C])[C];120.08:[c]([c][c])c1[C][C][C][C]n1;129.0567:[c]1[c][c][c]n2[C][C][C][C]c12;130.0652:[c]1[c][c][c]n2[C][C][C][C]c12;131.0683:[c]1[c][c][c]n2[C][C][C][C]c12;159.0625:[c]1[c][c]c(n([C][C][C])c1[C][C])=O 244.121177752 CNP0348280 C14H16N2O2 91.0543:[C7H8-H]+;120.08:[C8H9N]+H+;129.0567:[C9H9N-2H]+;130.0652:[C9H9N-H]+;131.0683:[C9H9N]+;159.0625:[C10H11NO-2H]+ UHFFFAOYSA WGUJNWLWQJNXIE 73.18366135801882 91.0543_68.7;120.08_35.6;129.0567_26.2;130.0652_749.3;131.0683_93.7;159.0625_87.4 6 8 304 304_CNP0348280 0.003233063720903452 0.38215686519359 InChI=1S/C14H16N2O2/c1-2-16-8-7-15-14(16)9-11-10-17-12-5-3-4-6-13(12)18-11/h3-8,11H,2,9-10H2,1H3 2146.0;2046.0;1946.0 2 120.08:[C]([C])n([c][c])[c][C][C][C];158.0598:[c]1[c][c][c]c([c]1)O[C]([C][c][n])[C];159.0625:[c]1[c][c][c]c([c]1)O[C]([C][c][n])[C] 244.121177752 CNP0349325 C14H16N2O2 120.08:[C8H12N-2H]+;158.0598:[C10H9NO-H]+;159.0625:[C10H9NO]+ UHFFFAOYSA UXABARREKCJULM 67.5495352295945 120.08_35.6;158.0598_999.0;159.0625_87.4 3 8 304 304_CNP0349325 0.0031592077270478584 0.0317002952760611 InChI=1S/C11H20N2O2S/c1-3-9-8-13-5-4-10(9)6-11(13)7-12-16(2,14)15/h3,9-12H,1,4-8H2,2H3 1158.0 2 120.08:[C](=[C])[C]1[C][N][C]([C][C]1)[C] 244.12454888 CNP0076178 C11H20N2O2S 120.08:[C8H12N-2H]+ UHFFFAOYSA TUONZRHSLDEGLW 5.603301700347831 120.08_35.6 1 8 304 304_CNP0076178 0.002168732208073656 1.0 InChI=1S/C16H13NO4/c1-17-11-6-4-3-5-9(11)14(18)10-7-12(19-2)15-16(13(10)17)21-8-20-15/h3-7H,8H2,1-2H3 2077.0;1596.0;1932.0;1932.0;2032.0;1224.0;1324.0;1058.0;1616.0 2 110.0714:[c]([c])c([c]c=O)n[C];120.0798:[c]1[c][c]c(c([c]1)n[C])[c];129.0585:[c]1[c][c][c]c([c]1)n([C])[c][c];130.0648:[c]1[c][c][c]c([c]1)n([C])[c][c];131.0684:[c]1[c][c][c]c([c]1)n([C])[c][c];158.0597:[c]1[c][c]c2c([c]1)n([C])[c][c]c2=O;159.0675:[c]1[c][c]c2c([c]1)n([C])[c][c]c2=O;166.0599:[c]1[c]c(c2c(c1[n])O[C]O2)O[C];212.1183:[c]1[c][c][c]c([c]1)n([C])c2[c][c]c([c][c]2)O[C] 283.084457896 CNP0176278 C16H13NO4 110.0714:[C6H5NO+2H]+H+;120.0798:[C8H7N+2H]+H+;129.0585:[C9H7N]+;130.0648:[C9H7N]+H+;131.0684:[C9H7N+H]+H+;158.0597:[C10H7NO]+H+;159.0675:[C10H7NO+H]+H+;166.0599:[C8H6NO3+H]+H+;212.1183:[C14H11NO+2H]+H+ UHFFFAOYSA NKZNKBLXNLBATF 166.95749392508233 110.0714_170.6;120.0798_88.9;129.0585_53.6;130.0648_597.0;131.0684_101.1;158.0597_999.0;159.0675_731.0;166.0599_86.5;212.1183_92.6 9 11 226 226_CNP0176278 1.0 0.989489803265012 InChI=1S/C16H13NO4/c1-17-10-6-4-3-5-9(10)14(18)13-11(17)7-12-15(16(13)19-2)21-8-20-12/h3-7H,8H2,1-2H3 2077.0;1596.0;2284.0;2184.0;2184.0;1224.0;1324.0;1058.0;1616.0 2 110.0714:[c]([c])c([c]c=O)n[C];120.0798:[c]1[c][c]c(c([c]1)n[C])[c];129.0585:[c]([c])[c]c([c][c])n([C])[c][c];130.0648:[c]([c])[c]c([c][c])n([C])[c][c];131.0684:[c]([c])[c]c([c][c])n([C])[c][c];158.0597:[c]1[c][c]c2c([c]1)n([C])[c][c]c2=O;159.0675:[c]1[c][c]c2c([c]1)n([C])[c][c]c2=O;166.0599:c1([c]c2c(c([c]1)O[C])O[C]O2)[n];212.1183:[c]1[c][c][c]c([c]1)n([C])c2[c][c][c]c([c]2)O[C] 283.084457896 CNP0279048 C16H13NO4 110.0714:[C6H5NO+2H]+H+;120.0798:[C8H7N+2H]+H+;129.0585:[C9H8N-H]+;130.0648:[C9H8N]+;131.0684:[C9H8N]+H+;158.0597:[C10H7NO]+H+;159.0675:[C10H7NO+H]+H+;166.0599:[C8H6NO3+H]+H+;212.1183:[C14H11NO+2H]+H+ UHFFFAOYSA ULBVHYNIDQSMFC 165.20273781754918 110.0714_170.6;120.0798_88.9;129.0585_53.6;130.0648_597.0;131.0684_101.1;158.0597_999.0;159.0675_731.0;166.0599_86.5;212.1183_92.6 9 11 226 226_CNP0279048 0.01595732900923982 0.9477382942842792 InChI=1S/C13H17ClN2O3/c1-3-8(2)11(12(17)18)16-13(19)15-10-6-4-9(14)5-7-10/h4-8,11H,3H2,1-2H3,(H,17,18)(H2,15,16,19)/p-1 1173.0;853.0;653.0;753.0;1324.0 2 110.0714:[C]([C])[C]([C])[C]([C]=O)[N];131.0684:[C]([C])[C](C(=O)[O-])N=[C][O];158.0597:[C]([C])([C])[C](C(=O)[O-])N=C([N])[O];159.0675:[C]([C])([C])[C](C(=O)[O-])N=C([N])[O];212.1183:[C]([C])[C]([C])[C](C(=O)[O-])N=C([N]c([c])[c])[O] 283.08549363191 CNP0068427 C13H16ClN2O3- 110.0714:[C6H10NO-2H]+;131.0684:[C5H6NO3+2H]+H+;158.0597:[C6H9N2O3]+H+;159.0675:[C6H9N2O3+H]+H+;212.1183:[C10H14N2O3+H]+H+ UHFFFAOYSA ITGILGVFQHJKHM 158.23201051053542 110.0714_170.6;131.0684_101.1;158.0597_999.0;159.0675_731.0;212.1183_92.6 5 11 226 226_CNP0068427 0.01572768832933096 0.9176669290581292 InChI=1S/C16H13NO4/c18-13(14-2-1-5-19-14)8-12-11-7-16-15(20-9-21-16)6-10(11)3-4-17-12/h1-2,5-8,17H,3-4,9H2 1373.0;1889.0;1573.0;1332.0;1332.0;1432.0;1068.0;1068.0 2 103.0562:[C][C]c1[c][c][c][c][c]1;110.0714:[C]([C][c][c][c]O[C])[N];120.0798:[C]([C]c1[c][c][c][c][c]1)[N];129.0585:[C]1[C]c2[c][c][c][c]c2[C][N]1;130.0648:[C]1[C]c2[c][c][c][c]c2[C][N]1;131.0684:[C]1[C]c2[c][c][c][c]c2[C][N]1;158.0597:[C]1[C]c2[c]c([c][c]c2C(=[C])[N]1)[O];159.0675:[C]1[C]c2[c]c([c][c]c2C(=[C])[N]1)[O] 283.084457896 CNP0415099 C16H13NO4 103.0562:[C8H6]+H+;110.0714:[C6H8NO]+;120.0798:[C8H7N+2H]+H+;129.0585:[C9H7N]+;130.0648:[C9H7N]+H+;131.0684:[C9H7N+H]+H+;158.0597:[C10H8NO]+;159.0675:[C10H8NO]+H+ UHFFFAOYSA XUIJXTRSOMNGIL 153.21137073347154 103.0562_63.4;110.0714_170.6;120.0798_88.9;129.0585_53.6;130.0648_597.0;131.0684_101.1;158.0597_999.0;159.0675_731.0 8 11 226 226_CNP0415099 0.015405184270275136 0.9002496896065739 InChI=1S/C16H13NO4/c18-13-2-1-9(6-14(13)19)5-12-11-8-16(21)15(20)7-10(11)3-4-17-12/h1-4,6-8,18-21H,5H2 2648.0;2448.0;2548.0;2648.0;808.0;908.0;2548.0 2 120.0798:[c][c]c([C][c]n[c][c])[c];129.0585:[c]1[c][c]c([c])c([C][c][c])n1;130.0648:[c]1[c][c]c([c])c([C][c][c])n1;131.0684:[c]1[c][c]c([c])c([C][c][c])n1;158.0597:[c]1[c]c2[c][c]c([c]c2c([C])n1)[O];159.0675:[c]1[c]c2[c][c]c([c]c2c([C])n1)[O];166.0599:[c][c]c([C]c1c([c])c([c][c]n1)[c])[c] 283.084457896 CNP0155081 C16H13NO4 120.0798:[C8H7N+2H]+H+;129.0585:[C9H6N]+H+;130.0648:[C9H6N+H]+H+;131.0684:[C9H6N+2H]+H+;158.0597:[C10H6NO+H]+H+;159.0675:[C10H6NO+2H]+H+;166.0599:[C12H9N-H]+ UHFFFAOYSA MXQKCNCLQIHHJA 150.30343208354682 120.0798_88.9;129.0585_53.6;130.0648_597.0;131.0684_101.1;158.0597_999.0;159.0675_731.0;166.0599_86.5 7 11 226 226_CNP0155081 0.015311965260587403 0.7536111168234342 InChI=1S/C16H13NO4/c1-20-15(18)12-8-4-5-9-13(12)17-14-10-6-2-3-7-11(10)16(19)21-14/h2-9,14,17H,1H3 2032.0;1932.0;1932.0;2032.0;1932.0;1932.0;1168.0 2 110.0714:[c]([c][c])[c][c][N][C][O];129.0585:[c]1[c][c]c([c][c]1)[C][N][c][c];130.0648:[c]1[c][c]c([c][c]1)[C][N][c][c];131.0684:[c]1[c][c]c([c][c]1)[C][N][c][c];158.0597:[c]1[c][c]c([c][c]1)[C]([N][c][c][c])[O];159.0675:[c]1[c][c]c([c][c]1)[C]([N][c][c][c])[O];166.0599:[c]1[c][c]c(c([c]1)[N][C][O])C(=O)[O] 283.084457896 CNP0206810 C16H13NO4 110.0714:[C6H6NO+H]+H+;129.0585:[C9H7N]+;130.0648:[C9H7N]+H+;131.0684:[C9H7N+H]+H+;158.0597:[C10H8NO]+;159.0675:[C10H8NO]+H+;166.0599:[C8H6NO3+H]+H+ UHFFFAOYSA KVRBXIHSHXGQAU 125.82102345892302 110.0714_170.6;129.0585_53.6;130.0648_597.0;131.0684_101.1;158.0597_999.0;159.0675_731.0;166.0599_86.5 7 11 226 226_CNP0206810 0.014026205527129932 0.7420733740433554 InChI=1S/C16H13NO4/c1-3-20-15(18)11-8-12-14(17-9(11)2)10-6-4-5-7-13(10)21-16(12)19/h4-8H,3H2,1-2H3 1968.0;2196.0;2196.0;2296.0;1932.0;2032.0;1056.0 2 110.0714:[C]([C])O[C][c]c([C])[n];129.0585:[c]([c])c([c][c][c])[c]n[c][C];130.0648:[c]([c])c([c][c][c])[c]n[c][C];131.0684:[c]([c])c([c][c][c])[c]n[c][C];158.0597:[c]1[c][c]c(c([c]1)o)c([c])n[c][C];159.0675:[c]1[c][c]c(c([c]1)o)c([c])n[c][C];166.0599:[c]1[c][c]c([c][c]1)c2[c][c][c]c([C])n2 283.084457896 CNP0111550 C16H13NO4 110.0714:[C6H8NO]+;129.0585:[C9H7N]+;130.0648:[C9H7N]+H+;131.0684:[C9H7N+H]+H+;158.0597:[C10H7NO]+H+;159.0675:[C10H7NO+H]+H+;166.0599:[C12H8N]+ UHFFFAOYSA PJNVDIJDPPEYLA 123.89471083880886 110.0714_170.6;129.0585_53.6;130.0648_597.0;131.0684_101.1;158.0597_999.0;159.0675_731.0;166.0599_86.5 7 11 226 226_CNP0111550 0.014178930684520748 0.7145745780879458 InChI=1S/C16H13NO4/c1-8-6-7-17-14-12(8)15(19)10-4-5-11(20-3)16(13(10)14)21-9(2)18/h4-7H,1-3H3 1324.0;2167.0;1324.0;2284.0;796.0 2 129.0585:C([C])(=O)O[c]c([c])O[C];130.0648:[c]1[c]c([C])c2c(-[c][c][C]2)n1;158.0597:[c]1[c]c([C])c2c(-[c]c([c])C2=O)n1;159.0675:[c][c][c]C(c(c([C])[c])[c]n[c])=O;166.0599:[c]1[c][c][c]c(c1O[C])OC([C])=O 283.084457896 CNP0413425 C16H13NO4 129.0585:[C6H7O3+H]+H+;130.0648:[C9H5N+2H]+H+;158.0597:[C10H6NO+H]+H+;159.0675:[C10H7NO+H]+H+;166.0599:[C9H8O3+H]+H+ UHFFFAOYSA JCXAUJXBWMLUQI 119.30358078013649 129.0585_53.6;130.0648_597.0;158.0597_999.0;159.0675_731.0;166.0599_86.5 5 11 226 226_CNP0413425 0.013822426886361905 0.7041587732426554 InChI=1S/C16H13NO4/c1-19-13-8-11-12(9-14(13)20-2)17-15(21-16(11)18)10-6-4-3-5-7-10/h3-9H,1-2H3 2385.0;2032.0;2132.0;2032.0;2132.0;765.0 2 110.0714:[c]([c])c([c][c]O[C])[n];129.0585:[c]1[c][c][c]c([c]1)-[c]n[c][c];130.0648:[c]1[c][c][c]c([c]1)-[c]n[c][c];158.0597:[c]1[c][c][c]c([c]1)-c(nc([c])[c])o;159.0675:[c]1[c][c][c]c([c]1)-c(nc([c])[c])o;166.0599:c1([c]c(c([c][c]1)O[C])O[C])c=O 283.084457896 CNP0111989 C16H13NO4 110.0714:[C6H5NO+2H]+H+;129.0585:[C9H5N+H]+H+;130.0648:[C9H5N+2H]+H+;158.0597:[C10H6NO+H]+H+;159.0675:[C10H6NO+2H]+H+;166.0599:[C9H8O3+H]+H+ UHFFFAOYSA JRVYMJGUMHLBKJ 117.56458410595408 110.0714_170.6;129.0585_53.6;130.0648_597.0;158.0597_999.0;159.0675_731.0;166.0599_86.5 6 11 226 226_CNP0111989 0.013673319442098677 0.6964941470071664 InChI=1S/C16H13NO4/c1-19-13-8-7-10(9-14(13)20-2)15-17-12-6-4-3-5-11(12)16(18)21-15/h3-9H,1-2H3 2089.0;2032.0;2132.0;2032.0;2132.0;973.0 2 110.0714:c([c])([c][c]O[C])-[c][n];129.0585:[c]1[c][c][c]c([c]1)n[c]-[c][c];130.0648:[c]1[c][c][c]c([c]1)n[c]-[c][c];158.0597:[c]1[c][c][c]c([c]1)nc(-c([c])[c])o;159.0675:[c]1[c][c][c]c([c]1)nc(-c([c])[c])o;166.0599:[c]1[c]c([c]c(c1O[C])O[C])-[c]o 283.084457896 CNP0402196 C16H13NO4 110.0714:[C6H5NO+2H]+H+;129.0585:[C9H5N+H]+H+;130.0648:[C9H5N+2H]+H+;158.0597:[C10H6NO+H]+H+;159.0675:[C10H6NO+2H]+H+;166.0599:[C9H9O3]+H+ UHFFFAOYSA KLIQNAYCWVTEFI 116.2849173178044 110.0714_170.6;129.0585_53.6;130.0648_597.0;158.0597_999.0;159.0675_731.0;166.0599_86.5 6 11 226 226_CNP0402196 0.013606281064739111 0.6948486392851358 InChI=1S/C16H13NO4/c1-9(18)11-4-5-13-15(16(11)20)12(7-14(19)21-13)10-3-2-6-17-8-10/h2-6,8,12,20H,7H2,1H3 2132.0;1651.0;1944.0;2044.0;1256.0;1651.0 2 110.0714:[c]([c]n[c])[C][C][C]=O;120.0798:[c]1[c][c]n[c]c1[C][C][C];158.0597:[c]1[c][c]n[c]c1[C]([C][C]=O)[c][c];159.0675:[c]1[c][c]n[c]c1[C]([C][C]=O)[c][c];166.0599:[c]1[c]c(C([C])=O)c(c([C])c1[O])[O];212.1183:[c]1[c][c]n[c]c1[C]c2[c][c][c]c([C][C])c2[O] 283.084457896 CNP0140315 C16H13NO4 110.0714:[C6H5NO+2H]+H+;120.0798:[C8H7N+2H]+H+;158.0597:[C10H7NO]+H+;159.0675:[C10H7NO+H]+H+;166.0599:[C9H7O3+2H]+H+;212.1183:[C14H11NO+2H]+H+ UHFFFAOYSA MIGRJUBOEFUHJC 116.0101874722998 110.0714_170.6;120.0798_88.9;158.0597_999.0;159.0675_731.0;166.0599_86.5;212.1183_92.6 6 11 226 226_CNP0140315 0.01388890529610657 0.6637861958258535 InChI=1S/C16H13NO4/c18-12-8-5-11(6-9-12)7-10-15(19)17-14-4-2-1-3-13(14)16(20)21/h1-10,18H,(H,17,19)(H,20,21) 808.0;1729.0;1672.0;1772.0;448.0 2 103.0562:[c]1[c]c([c][c][c]1)[C]=[C];110.0714:[C](=[C]c([c])[c])C(=[N])[O];158.0597:[c]1[c][c][c]c([c]1)N=C([C]=[C][c])[O];159.0675:[c]1[c][c][c]c([c]1)N=C([C]=[C][c])[O];166.0599:[c]1[c][c]c(c([c]1)N=[C][O])C(=O)[O] 283.084457896 CNP0107325 C16H13NO4 103.0562:[C8H5+H]+H+;110.0714:[C6H5NO+2H]+H+;158.0597:[C10H6NO+H]+H+;159.0675:[C10H6NO+2H]+H+;166.0599:[C8H6NO3+H]+H+ UHFFFAOYSA INBHLTYBRKASIZ 110.82407975714844 103.0562_63.4;110.0714_170.6;158.0597_999.0;159.0675_731.0;166.0599_86.5 5 11 226 226_CNP0107325 0.01332156326779067 0.6536496513637292 InChI=1S/C16H13NO4/c1-9(18)11-2-3-13-15(16(11)20)12(8-14(19)21-13)10-4-6-17-7-5-10/h2-7,12,20H,8H2,1H3 1651.0;1944.0;2044.0;1256.0;1651.0 2 120.0798:[c]1[c]c([c][c]n1)[C][C][C];158.0597:[c]1[c]c([c][c]n1)[C]([C][C]=O)[c][c];159.0675:[c]1[c]c([c][c]n1)[C]([C][C]=O)[c][c];166.0599:[c]1[c]c(C([C])=O)c(c([C])c1[O])[O];212.1183:[c]1[c]c([C][C])c(c([C]c2[c][c]n[c][c]2)[c]1)[O] 283.084457896 CNP0172012 C16H13NO4 120.0798:[C8H7N+2H]+H+;158.0597:[C10H7NO]+H+;159.0675:[C10H7NO+H]+H+;166.0599:[C9H7O3+2H]+H+;212.1183:[C14H11NO+2H]+H+ UHFFFAOYSA LIBOUOVLGDWNEY 109.131707696692 120.0798_88.9;158.0597_999.0;159.0675_731.0;166.0599_86.5;212.1183_92.6 5 11 226 226_CNP0172012 0.013505515355934335 0.6173230171587639 InChI=1S/C16H13NO4/c1-20-12-5-3-2-4-10(12)14-15(19)11-7-6-9(18)8-13(11)21-16(14)17/h2-8,18H,17H2,1H3 2032.0;1551.0;1451.0;1060.0 2 110.0714:c([c])([c]O[C])-[c][c][N];158.0597:[c]1[c][c]c(c([c]1)O[C])-c([c])[c][N];159.0675:[c]1[c][c]c(c([c]1)O[C])-c([c])[c][N];166.0599:[c]1[c]c([c]c(c1c=O)o[c][N])[O] 283.084457896 CNP0064119 C16H13NO4 110.0714:[C6H6NO+H]+H+;158.0597:[C10H9NO-H]+;159.0675:[C10H9NO]+;166.0599:[C8H6NO3+H]+H+ UHFFFAOYSA QEDGZEJPQNWPPW 103.06670388709782 110.0714_170.6;158.0597_999.0;159.0675_731.0;166.0599_86.5 4 11 226 226_CNP0064119 0.012901842844372876 0.5991034140280289 InChI=1S/C16H13NO4/c1-20-15-5-3-2-4-11(15)13-9-17-21-16(13)12-7-6-10(18)8-14(12)19/h2-9,18-19H,1H3 1785.0;2643.0;1698.0;1698.0;1324.0 2 103.0562:[c]1[c][c]c(-[c][c])[c][c]1;110.0714:c([c])(-[c][c][n])[c]O[C];158.0597:[c]1[c][c]c(-c([c][n])[c])c([c]1)O[C];159.0675:[c]1[c][c]c(-c([c][n])[c])c([c]1)O[C];166.0599:[c]1[c]c([c]c(c1-[c]on[c])[O])[O] 283.084457896 CNP0423159 C16H13NO4 103.0562:[C8H4+2H]+H+;110.0714:[C6H5NO+2H]+H+;158.0597:[C10H8NO]+;159.0675:[C10H8NO]+H+;166.0599:[C8H6NO3+H]+H+ UHFFFAOYSA GBGFETQTNBBJNF 100.02480460808071 103.0562_63.4;110.0714_170.6;158.0597_999.0;159.0675_731.0;166.0599_86.5 5 11 226 226_CNP0423159 0.01272854524913927 0.5924513420583691 InChI=1S/C16H13NO4/c1-9-5-3-7-11(18)13(9)15-17-14-10(16(19)20-2)6-4-8-12(14)21-15/h3-8,18H,1-2H3 1816.0;2780.0;1672.0;1772.0;1456.0 2 103.0562:[c]1[c][c][c]c(c1[C])-[c];110.0714:c([C])([c])c([c][O])-[c][n];158.0597:[c]1[c][c]c2c([c]1)nc(-[c][c][C])o2;159.0675:[c]1[c][c]c2c([c]1)nc(-[c][c][C])o2;166.0599:[c]1[c][c]c(c(c1C(=O)O[C])[n])o 283.084457896 CNP0430918 C16H13NO4 103.0562:[C8H5+H]+H+;110.0714:[C6H5NO+2H]+H+;158.0597:[C10H6NO+H]+H+;159.0675:[C10H6NO+2H]+H+;166.0599:[C8H6NO3+H]+H+ UHFFFAOYSA KWAVARJVHVWZBO 98.91419134261704 103.0562_63.4;110.0714_170.6;158.0597_999.0;159.0675_731.0;166.0599_86.5 5 11 226 226_CNP0430918 0.012822815615240415 0.5618615967517272 InChI=1S/C16H13NO4/c1-20-12-5-2-10(3-6-12)14-9-17-21-16(14)13-7-4-11(18)8-15(13)19/h2-9,18-19H,1H3 1785.0;1698.0;1698.0;1324.0 2 103.0562:[c]1[c]c([c][c][c]1)-[c][c];158.0597:[c]1[c]c([c][c]c1O[C])-c([c][n])[c];159.0675:[c]1[c]c([c][c]c1O[C])-c([c][n])[c];166.0599:[c]1[c]c([c]c(c1-[c]on[c])[O])[O] 283.084457896 CNP0380436 C16H13NO4 103.0562:[C8H4+2H]+H+;158.0597:[C10H8NO]+;159.0675:[C10H8NO]+H+;166.0599:[C8H6NO3+H]+H+ UHFFFAOYSA TWEPHLVGHWHKKF 93.80700412641356 103.0562_63.4;158.0597_999.0;159.0675_731.0;166.0599_86.5 4 11 226 226_CNP0380436 0.012424130890082622 0.5599781319174453 InChI=1S/C16H13NO4/c1-7-4-9-11(6-17-7)16(20)13-10(15(9)19)5-12(21-3)8(2)14(13)18/h4-6,18H,1-3H3 2120.0;2020.0;2120.0;796.0 2 110.0714:[c]([C])c([c][c][c])O[C];158.0597:c1([C])[c][c]c([c]n1)C([c][c][c])=O;159.0675:c1([C])[c][c]c([c]n1)C([c][c][c])=O;166.0599:c1([C])c([c]c([c]c1[O])[C]=O)O[C] 283.084457896 CNP0242735 C16H13NO4 110.0714:[C7H7O+2H]+H+;158.0597:[C10H6NO+H]+H+;159.0675:[C10H6NO+2H]+H+;166.0599:[C9H8O3+H]+H+ UHFFFAOYSA VGBBISRTVGXTLB 93.49254555778585 110.0714_170.6;158.0597_999.0;159.0675_731.0;166.0599_86.5 4 11 226 226_CNP0242735 0.012522185027704994 0.5599781319174453 InChI=1S/C16H13NO4/c1-7-4-10-13(17-6-7)16(20)12-9(15(10)19)5-11(21-3)8(2)14(12)18/h4-6,18H,1-3H3 2120.0;2020.0;2120.0;796.0 2 110.0714:[c]([C])c([c][c][c])O[C];158.0597:c1([C])[c][c]c(C([c][c][c])=O)n[c]1;159.0675:c1([C])[c][c]c(C([c][c][c])=O)n[c]1;166.0599:c1([C])c([c][c]c(c1[O])[C]=O)O[C] 283.084457896 CNP0264910 C16H13NO4 110.0714:[C7H7O+2H]+H+;158.0597:[C10H6NO+H]+H+;159.0675:[C10H6NO+2H]+H+;166.0599:[C9H8O3+H]+H+ UHFFFAOYSA BOEQALSYGRHOKF 93.49254555778585 110.0714_170.6;158.0597_999.0;159.0675_731.0;166.0599_86.5 4 11 226 226_CNP0264910 0.012517370754948822 0.5449046255191657 InChI=1S/C16H13NO4/c1-9-6-7-10(12(18)8-9)15-17-14-11(16(19)20-2)4-3-5-13(14)21-15/h3-8,18H,1-2H3 1816.0;2780.0;1772.0;2810.0;1456.0 2 103.0562:[c]1[c]c([C])[c][c]c1-[c];110.0714:[c]([C])[c]c([c]-[c][n])[O];158.0597:[c]1[c][c]c2c([c]1)nc(-[c][c][c])o2;159.0675:[c]1[c]c([C])[c]c(c1-[c]n[c][c])[O];166.0599:[c]1[c][c]c(c(c1C(=O)O[C])[n])o 283.084457896 CNP0436732 C16H13NO4 103.0562:[C8H5+H]+H+;110.0714:[C6H5NO+2H]+H+;158.0597:[C10H5NO+2H]+H+;159.0675:[C10H7NO+H]+H+;166.0599:[C8H6NO3+H]+H+ UHFFFAOYSA ZVAHQFYGRLTPCS 90.97591070486536 103.0562_63.4;110.0714_170.6;158.0597_999.0;159.0675_731.0;166.0599_86.5 5 11 226 226_CNP0436732 0.012449377705606317 0.5308318430271485 InChI=1S/C16H13NO4/c1-20-12-7-11-8(5-6-21-11)15-13(12)16(19)9-3-2-4-10(18)14(9)17-15/h2-7,9,14,17-18H,1H3 653.0;2415.0;2315.0;2020.0 2 110.0714:[C]1=[C][C]=C([C]([C]1)[N])[O];158.0597:[C]1=[C][C]=C([C]([C]1)[N][c][c][c][c])[O];159.0675:[C]1=[C][C]=C([C]([C]1)[N][c][c][c][c])[O];166.0599:[C](=[C][C]=[C][O])[C]C([c][c]O[C])=O 283.084457896 CNP0418265 C16H13NO4 110.0714:[C6H7NO]+H+;158.0597:[C10H9NO-H]+;159.0675:[C10H9NO]+;166.0599:[C9H8O3+H]+H+ UHFFFAOYSA UHUXOCFDUUKVIK 88.6263542074454 110.0714_170.6;158.0597_999.0;159.0675_731.0;166.0599_86.5 4 11 226 226_CNP0418265 0.012390479272868316 0.5186697030757446 InChI=1S/C16H13NO4/c1-8-4-5-17-14-13(8)15(18)9-6-11(20-2)12(21-3)7-10(9)16(14)19/h4-7H,1-3H3 2020.0;2120.0;796.0 2 158.0597:[c]1[c]c([C])[c]c(C(c([c])[c])=O)n1;159.0675:[c]1[c]c([C])[c]c(C(c([c])[c])=O)n1;166.0599:[c]1[c]c(c([c]c1[C]=O)O[C])O[C] 283.084457896 CNP0103967 C16H13NO4 158.0597:[C10H6NO+H]+H+;159.0675:[C10H6NO+2H]+H+;166.0599:[C9H8O3+H]+H+ UHFFFAOYSA BNTRTCPVXKORBV 86.59579380039288 158.0597_999.0;159.0675_731.0;166.0599_86.5 3 11 226 226_CNP0103967 0.012199110720981853 0.5186697030757446 InChI=1S/C16H13NO4/c1-8-4-10-12(7-17-8)16(19)14-11(15(10)18)5-9(20-2)6-13(14)21-3/h4-7H,1-3H3 2020.0;2120.0;796.0 2 158.0597:c1([C])[c][c]c([c]n1)C([c][c][c])=O;159.0675:c1([C])[c][c]c([c]n1)C([c][c][c])=O;166.0599:c1([c]c([c]c([c]1)O[C])[C]=O)O[C] 283.084457896 CNP0306283 C16H13NO4 158.0597:[C10H6NO+H]+H+;159.0675:[C10H6NO+2H]+H+;166.0599:[C9H8O3+H]+H+ UHFFFAOYSA ZEJGLXXBAAPUPK 86.59579380039288 158.0597_999.0;159.0675_731.0;166.0599_86.5 3 11 226 226_CNP0306283 0.012193518434345449 0.4965490939195891 InChI=1S/C16H13NO4/c1-21-15-12(19)6-10-13-11(17-16(10)20)4-7-2-3-8(18)5-9(7)14(13)15/h2-3,5-6,11,18-19H,4H2,1H3,(H,17,20) 2020.0;2449.0;2549.0;1713.0 2 110.0714:[c][c][c][C][C]N=[C][O];158.0597:c1([c])[C][C]([c][c]-c1[c]c([c])[O])[N];159.0675:c1([c])[C][C]([c][c]-c1[c]c([c])[O])[N];166.0599:c1([c]c(c([c][c]1)O[C])[O])C(=[N])[O] 283.084457896 CNP0272607 C16H13NO4 110.0714:[C6H6NO+H]+H+;158.0597:[C10H7NO]+H+;159.0675:[C10H7NO+H]+H+;166.0599:[C8H6NO3+H]+H+ UHFFFAOYSA GEVICVSRKGUECY 82.90259233158494 110.0714_170.6;158.0597_999.0;159.0675_731.0;166.0599_86.5 4 11 226 226_CNP0272607 0.012037220522284349 0.4941704389302725 InChI=1S/C16H13NO4/c1-21-15-12(19)6-9-13-10(17-16(9)20)5-8-7(14(13)15)3-2-4-11(8)18/h2-4,6,10,18-19H,5H2,1H3,(H,17,20) 2285.0;2449.0;2549.0;1713.0 2 110.0714:[c]([c])c([c][C][C][N])[O];158.0597:[c]([c])c(c1[C][C]([c][c]-c1[c])[N])[O];159.0675:[c]([c])c(c1[C][C]([c][c]-c1[c])[N])[O];166.0599:c1([c]c(c([c][c]1)O[C])[O])C(=[N])[O] 283.084457896 CNP0102868 C16H13NO4 110.0714:[C6H6NO+H]+H+;158.0597:[C10H7NO]+H+;159.0675:[C10H7NO+H]+H+;166.0599:[C8H6NO3+H]+H+ UHFFFAOYSA FXYNQRNHZLRWKJ 82.50545805565625 110.0714_170.6;158.0597_999.0;159.0675_731.0;166.0599_86.5 4 11 226 226_CNP0102868 0.012009098563949994 0.3385290723343312 InChI=1S/C16H13NO4/c18-7-13(19)11-3-1-2-10-12-5-15-14(20-8-21-15)4-9(12)6-17-16(10)11/h1-6,13,18-19H,7-8H2 1772.0;1772.0;2044.0 2 129.0585:[c]1[c][c][c]c2c1[c][c][c]n2;158.0597:[c]1[c][c]c([C][O])c2c1[c][c][c]n2;166.0599:[c]([c][c])c1c2[c][c][c][c]c2[c]n[c]1 283.084457896 CNP0160862 C16H13NO4 129.0585:[C9H4N+2H]+H+;158.0597:[C10H5NO+2H]+H+;166.0599:[C12H6N+H]+H+ UHFFFAOYSA YMXGETAKQNEFRX 56.51996553772287 129.0585_53.6;158.0597_999.0;166.0599_86.5 3 11 226 226_CNP0160862 0.011148228006976282 0.2128170208157249 InChI=1S/C16H13NO4/c1-2-11-3-6-13(7-4-11)21-16(20)12-5-8-15(19)14(9-12)17-10-18/h2-10,19H,1H2,(H,17,18) 360.0;1772.0;460.0 2 103.0562:[C](=[C])c1[c][c][c][c][c]1;110.0714:[c][c][c][c][c]N=[C][O];166.0599:[c]1[c]c([c]c(c1[O])N=[C][O])[C]=O 283.084457896 CNP0072501 C16H13NO4 103.0562:[C8H7]+;110.0714:[C6H5NO+2H]+H+;166.0599:[C8H6NO3+H]+H+ UHFFFAOYSA CXODQBLIZNFFRE 35.53139645999552 103.0562_63.4;110.0714_170.6;166.0599_86.5 3 11 226 226_CNP0072501 0.009701586073909616 0.1949738958335474 InChI=1S/C16H13NO4/c1-21-15-8-6-13(7-9-15)16(18)10-5-12-3-2-4-14(11-12)17(19)20/h2-11H,1H3 653.0;1772.0;2167.0 2 103.0562:[c]1[c][c][c][c]c1[C]=[C];166.0599:[C](=[C]c([c])[c]c([c])N(=O)=O)[C]=O;212.1183:[c]([c][c])c([C]=[C][C]c1[c][c]c([c][c]1)O[C])[c] 283.084457896 CNP0107736 C16H13NO4 103.0562:[C8H6]+H+;166.0599:[C8H5NO3+2H]+H+;212.1183:[C15H13O+2H]+H+ UHFFFAOYSA NKTHYLRGJXZFQJ 32.55235302917913 103.0562_63.4;166.0599_86.5;212.1183_92.6 3 11 226 226_CNP0107736 0.00958446729740727 0.1909130492949519 InChI=1S/C16H13NO4/c1-9-7-12-14(16(20)17-9)11(8-13(18)19)15(21-12)10-5-3-2-4-6-10/h2-7H,8H2,1H3,(H,17,20)(H,18,19) 1803.0;1773.0;1773.0 2 103.0562:[c]1[c][c][c]c([c]1)-[c][c];166.0599:[c]([C])[c]c1[c]c([C]C(=O)[O])[c]o1;212.1183:[c]1[c][c][c]c([c]1)-c2c([C])[c]c([c]c([C])[n])o2 283.084457896 CNP0110310 C16H13NO4 103.0562:[C8H5+H]+H+;166.0599:[C9H7O3+2H]+H+;212.1183:[C14H11NO+2H]+H+ UHFFFAOYSA FKKMRRZBRDKUDQ 31.874364267880885 103.0562_63.4;166.0599_86.5;212.1183_92.6 3 11 226 226_CNP0110310 0.009707830778022028 0.190648293014389 InChI=1S/C13H17NO4S/c1-9(15)14-11(13(17)18)7-19-8-12(16)10-5-3-2-4-6-10/h2-6,11-12,16H,7-8H2,1H3,(H,14,15)(H,17,18) 732.0;1596.0;272.0 2 103.0562:[c]1[c][c][c]c([c]1)[C][C];110.0714:[c]([c])c([c][c])[C]([C])[O];131.0684:C([C])(=N[C]([C])C(=O)[O])[O] 283.08782902400003 CNP0148143 C13H17NO4S 103.0562:[C8H8-H]+;110.0714:[C7H8O+H]+H+;131.0684:[C5H8NO3]+H+ UHFFFAOYSA BHIBBNPGNZPUFZ 31.83016122277717 103.0562_63.4;110.0714_170.6;131.0684_101.1 3 11 226 226_CNP0148143 0.00972061349117232 0.1471155902621455 InChI=1S/C13H17NO4S/c1-13(2,18)10(16)4-7-3-8(15)5-9-12(7)14-11(17)6-19-9/h3,5,10,15-16,18H,4,6H2,1-2H3,(H,14,17) 1584.0;1968.0 2 110.0714:[c]([c])[C][C]C([C])([C])[O];212.1183:[c]([C][C](C([C])([C])[O])[O])c([c][c])N=C([C])[O] 283.08782902400003 CNP0430911 C13H17NO4S 110.0714:[C7H10O]+;212.1183:[C11H15NO3+2H]+H+ UHFFFAOYSA KVMHWNMGEVXXSQ 24.562050267477076 110.0714_170.6;212.1183_92.6 2 11 226 226_CNP0430911 0.009304577940543079 0.1288962470662377 InChI=1S/C16H13NO4/c1-8-11-12(17(2)16(20)15(8)21-3)14(19)10-7-5-4-6-9(10)13(11)18/h4-7H,1-3H3 1496.0;1101.0 2 110.0714:[c]([C])c([c]n[C])O[C];166.0599:c1([C])c([c]nc(c1O[C])=O)[C]=O 283.084457896 CNP0270605 C16H13NO4 110.0714:[C6H9NO-H]+;166.0599:[C8H6NO3+H]+H+ UHFFFAOYSA HAOZFNOODAJKHH 21.520194386527297 110.0714_170.6;166.0599_86.5 2 11 226 226_CNP0270605 0.009071665808284437 0.1262518879445669 InChI=1S/C16H13NO4/c18-11(7-8-12-4-3-9-21-12)10-16(20)13-5-1-2-6-14(13)17-15(16)19/h1-9,20H,10H2,(H,17,19) 1509.0;796.0 2 129.0585:[C]=[C]C([C][C]([C][O])[O])=O;166.0599:[c]1[c][c]oc1[C]=[C]C([C][C][O])=O 283.084457896 CNP0369408 C16H13NO4 129.0585:[C6H6O3+2H]+H+;166.0599:[C9H8O3+H]+H+ UHFFFAOYSA INXITDUVMMOWQZ 21.078698814535212 129.0585_53.6;166.0599_86.5 2 11 226 226_CNP0369408 0.00920594943150029 0.1113909982402019 InChI=1S/C16H13NO4/c1-21-14-9-17(12-3-2-4-13(19)15(12)14)16(20)10-5-7-11(18)8-6-10/h2-9,18-19H,1H3 1729.0;1672.0 2 110.0714:c1([c])[c]c([c]n1)O[C];166.0599:c1([c])c([c][O])c([c]n1[C]=O)O[C] 283.084457896 CNP0407769 C16H13NO4 110.0714:[C6H5NO+2H]+H+;166.0599:[C8H6NO3+H]+H+ UHFFFAOYSA DZMMTSZAYZRIIY 18.59756191199737 110.0714_170.6;166.0599_86.5 2 11 226 226_CNP0407769 0.009011832275682067 0.1076367365357438 InChI=1S/C16H13NO4/c18-11-5-1-9(2-6-11)13-14(16(21)17-15(13)20)10-3-7-12(19)8-4-10/h1-8,13-14,18-19H,(H,17,20,21) 2077.0;1672.0 2 110.0714:[c][c]c([c])[C]C(=[N])[O];166.0599:[c]([c][c][C]1[C]C(N=C1[O])=O)[c][O] 283.084457896 CNP0087158 C16H13NO4 110.0714:[C6H5NO+2H]+H+;166.0599:[C8H6NO3+H]+H+ UHFFFAOYSA GQMVRCURPWNETA 17.97075978628214 110.0714_170.6;166.0599_86.5 2 11 226 226_CNP0087158 0.00934654078742175 0.1076367365357438 InChI=1S/C16H13NO4/c18-10-7-5-9(6-8-10)13-14(16(21)17-15(13)20)11-3-1-2-4-12(11)19/h1-8,13-14,18-19H,(H,17,20,21) 2077.0;1672.0 2 110.0714:[c][c]c([c])[C]C(=[N])[O];166.0599:[c]([c])c([c][C]1[C]C(=NC1=O)[O])[O] 283.084457896 CNP0338945 C16H13NO4 110.0714:[C6H5NO+2H]+H+;166.0599:[C8H6NO3+H]+H+ UHFFFAOYSA BZFVMGRQNZXWHI 17.97075978628214 110.0714_170.6;166.0599_86.5 2 11 226 226_CNP0338945 0.009279814158659265 0.0 InChI=1S/C9H12F7NO/c1-2-3-4-5-17-6(18)7(10,11)8(12,13)9(14,15)16/h2-5H2,1H3,(H,17,18) 2 283.080711544 CNP0069524 C9H12F7NO UHFFFAOYSA RXZZJNFYVKKCJW 0.0 0 11 226 226_CNP0069524 0.0082263129108181 1.0 InChI=1S/C14H20O6/c1-9-4-3-5-13(17)20-10(2)8-12(16)11(15)6-7-14(18)19-9/h3,5-7,9-12,15-16H,4,8H2,1-2H3 1068.0;1056.0;1068.0;808.0;796.0;696.0;696.0;708.0;708.0 2 81.0442:[C]([C]=[C][C]=O)[C];82.0524:[C]=[C][C][C]([C])[O];110.0712:[C]=[C][C][C]([C][C][C])[O];120.0807:[C]([C])([C][C]([C][O])[O])[O];130.0656:[C](=[C][C][O])C(=O)O[C][C];158.0593:[C](=[C][C]([C][O])[O])C(=O)O[C][C];159.0662:[C](=[C][C]([C][O])[O])C(=O)O[C][C];166.0612:[C]([C]=[C][C]=O)[C]([C])OC([C]=[C])=O;257.1398:[C]([C]=[C])[C]([C])OC([C]=[C][C]([C]([C][C]([C])[O])[O])[O])=O 284.12598836 CNP0186746 C14H20O6 81.0442:[C5H5O]+;82.0524:[C5H6O]+;110.0712:[C7H10O]+;120.0807:[C5H10O3+H]+H+;130.0656:[C6H8O3+H]+H+;158.0593:[C7H10O4]+;159.0662:[C7H10O4]+H+;166.0612:[C9H10O3]+;257.1398:[C13H20O5]+H+ UHFFFAOYSA SHQHOHRUGBYJBS 283.5713577563394 81.0442_82.3;82.0524_215.5;110.0712_999.0;120.0807_313.4;130.0656_313.4;158.0593_940.2;159.0662_587.6;166.0612_195.9;257.1398_274.2 9 12 228 228_CNP0186746 1.0 0.9867994069104146 InChI=1S/C15H16N4O2/c20-14(17-6-5-12-7-16-10-18-12)9-19-8-11-3-1-2-4-13(11)15(19)21/h1-4,7,10H,5-6,8-9H2,(H,16,18)(H,17,20) 348.0;348.0;448.0;1834.0;613.0;1101.0;1091.0;1073.0;1158.0;1572.0;653.0 2 81.0442:c1([C])[c]n[c]n1;82.0524:c1([C])[c]n[c]n1;83.0606:c1([C])[c]n[c]n1;93.0439:[c]([c])c([c][C])[C]=O;110.0712:[C]([C]c1[c]n[c]n1)[N];120.0807:[c]1[c][c]c([C][N][C])[c][c]1;130.0656:[c]1[c][c]c2[C]N([C])[C]c2[c]1;158.0593:[c]1[c][c]c2[C]N([C][C])C(c2[c]1)=O;159.0662:[c]1[c][c]c([C][N][C]C(=[N])[O])[c][c]1;166.0612:[C]([C])N=C([C]N1[C][c][c]C1=O)[O];257.1398:[c]1[c][c]c([C][N][C]C(=N[C][C]c2[c]n[c]n2)[O])[c][c]1 284.127325752 CNP0406576 C15H16N4O2 81.0442:[C4H5N2]+;82.0524:[C4H5N2]+H+;83.0606:[C4H5N2+H]+H+;93.0439:[C6H4O]+H+;110.0712:[C5H7N3]+H+;120.0807:[C8H8N+H]+H+;130.0656:[C9H8N]+;158.0593:[C10H6NO+H]+H+;159.0662:[C9H9N2O-2H]+;166.0612:[C8H9N2O2]+H+;257.1398:[C14H16N4O]+H+ UHFFFAOYSA NRZULJQZNIAVKO 279.8280476507367 81.0442_82.3;82.0524_215.5;83.0606_150.8;93.0439_195.9;110.0712_999.0;120.0807_313.4;130.0656_313.4;158.0593_940.2;159.0662_587.6;166.0612_195.9;257.1398_274.2 11 12 228 228_CNP0406576 0.004619409651205614 0.9661713759743548 InChI=1S/C14H20O6/c1-6-9(16)5-8(11(10(6)17)19-7(2)15)12-13(20-12)14(3,4)18/h5-6,10-13,17-18H,1-4H3 908.0;808.0;1504.0;1156.0;696.0;696.0;696.0;708.0;696.0 2 81.0442:[C]1([C]O1)[C]([C])[C];82.0524:[C]1([C]O1)[C]([C])[C];93.0439:[C]([C])C([C]=[C][C])=O;110.0712:[C](=[C])[C]1[C]([C]([C])[C])O1;130.0656:[C]([C])[C]([C]OC([C])=O)[O];158.0593:[C]([C])([C]=O)[C]([C]OC([C])=O)[O];159.0662:[C]([C])([C]=O)[C]([C]OC([C])=O)[O];166.0612:[C]1([C])C([C]=[C][C]([C]1)OC([C])=O)=O;257.1398:[C]([C])[C]([C](C(=[C])[C]1[C](C([C])([C])[O])O1)OC([C])=O)[O] 284.12598836 CNP0000036 C14H20O6 81.0442:[C5H7O-2H]+;82.0524:[C5H7O-H]+;93.0439:[C6H6O-H]+;110.0712:[C7H8O+H]+H+;130.0656:[C6H10O3]+;158.0593:[C7H10O4]+;159.0662:[C7H10O4]+H+;166.0612:[C9H9O3]+H+;257.1398:[C13H20O5]+H+ UHFFFAOYSA JTWOBQYRTXVIEC 273.9785289103584 81.0442_82.3;82.0524_215.5;93.0439_195.9;110.0712_999.0;130.0656_313.4;158.0593_940.2;159.0662_587.6;166.0612_195.9;257.1398_274.2 9 12 228 228_CNP0000036 0.004522785294619222 0.9661713759743548 InChI=1S/C14H20O6/c1-6-9(16)5-8(10(17)11(6)19-7(2)15)12-13(20-12)14(3,4)18/h5-6,10-13,17-18H,1-4H3 908.0;808.0;1504.0;1156.0;696.0;696.0;696.0;708.0;696.0 2 81.0442:[C]1([C]O1)[C]([C])[C];82.0524:[C]1([C]O1)[C]([C])[C];93.0439:[C]([C])C([C]=[C][C])=O;110.0712:[C](=[C])[C]1[C]([C]([C])[C])O1;130.0656:[C]([C])[C]([C][O])OC([C])=O;158.0593:[C]([C])([C]=O)[C]([C][O])OC([C])=O;159.0662:[C]([C])([C]=O)[C]([C][O])OC([C])=O;166.0612:[C]1([C])C([C]=[C][C][C]1OC([C])=O)=O;257.1398:[C]([C])[C]([C](C(=[C])[C]1[C](C([C])([C])[O])O1)[O])OC([C])=O 284.12598836 CNP0243725 C14H20O6 81.0442:[C5H7O-2H]+;82.0524:[C5H7O-H]+;93.0439:[C6H6O-H]+;110.0712:[C7H8O+H]+H+;130.0656:[C6H10O3]+;158.0593:[C7H10O4]+;159.0662:[C7H10O4]+H+;166.0612:[C9H9O3]+H+;257.1398:[C13H20O5]+H+ UHFFFAOYSA NPEPIBPXTCXDMO 273.9785289103584 81.0442_82.3;82.0524_215.5;93.0439_195.9;110.0712_999.0;130.0656_313.4;158.0593_940.2;159.0662_587.6;166.0612_195.9;257.1398_274.2 9 12 228 228_CNP0243725 0.004525063130157441 0.9502985473719542 InChI=1S/C14H20O6/c1-9-3-4-11(15)5-7-14(18)20-10(2)12(16)6-8-13(17)19-9/h5-12,15-16H,3-4H2,1-2H3 1068.0;1068.0;1168.0;1068.0;696.0;696.0;696.0;1056.0;708.0 2 81.0442:[C](=[C][C][C])[C]=O;82.0524:[C]=[C][C][C]([C])[O];93.0439:[C]([C])[C][C]=[C][C]=O;110.0712:[C]([C][C]([C])[O])[C][C]=[C];130.0656:[C]([C][C]([C])O[C]=O)[C][O];158.0593:[C](=[C][C][O])C(=O)O[C]([C])[C][O];159.0662:[C](=[C][C][O])C(=O)O[C]([C])[C][O];166.0612:[C](=[C][C])C(=O)O[C]([C])[C]([C]=[C])[O];257.1398:[C]([C][C]([C])[O])[C]([C]=[C]C(=O)O[C]([C])[C]([C]=[C])[O])[O] 284.12598836 CNP0197106 C14H20O6 81.0442:[C5H4O]+H+;82.0524:[C5H6O]+;93.0439:[C6H6O-H]+;110.0712:[C7H10O]+;130.0656:[C6H10O3]+;158.0593:[C7H10O4]+;159.0662:[C7H10O4]+H+;166.0612:[C9H10O3]+;257.1398:[C13H20O5]+H+ UHFFFAOYSA SSVNIYICRYPPEB 269.47744935214206 81.0442_82.3;82.0524_215.5;93.0439_195.9;110.0712_999.0;130.0656_313.4;158.0593_940.2;159.0662_587.6;166.0612_195.9;257.1398_274.2 9 12 228 228_CNP0197106 0.004483183644639714 0.9418560997980302 InChI=1S/C14H20O6/c1-3-5-13(17)20-12-8-10(15)6-4-7-11(16)14(18)19-9(12)2/h3,5,9,11-12,16H,4,6-8H2,1-2H3 1056.0;1056.0;1256.0;1168.0;696.0;708.0;708.0;1144.0;696.0 2 81.0442:[C]([C][C][C])[C]=O;82.0524:[C]([C][C][C])[C]=O;93.0439:[C]([C][C][C])C([C])=O;110.0712:[C]([C])C([C][C][C][C])=O;130.0656:[C]([C])[C](C(=O)O[C][C])[O];158.0593:[C]([C][C][C](C(=O)[O])[O])C([C])=O;159.0662:[C]([C][C][C](C(=O)[O])[O])C([C])=O;166.0612:[C](=[C])C(=O)O[C][C]C([C][C][C])=O;257.1398:[C]([C])=[C]C(=O)O[C]([C])[C]([C])OC([C]([C][C][C])[O])=O 284.12598836 CNP0147693 C14H20O6 81.0442:[C5H5O]+;82.0524:[C5H5O]+H+;93.0439:[C6H7O-2H]+;110.0712:[C7H11O-H]+;130.0656:[C6H10O3]+;158.0593:[C7H10O4]+;159.0662:[C7H10O4]+H+;166.0612:[C9H11O3-H]+;257.1398:[C13H20O5]+H+ UHFFFAOYSA CLDIJOUZYNSWQS 267.0834130308177 81.0442_82.3;82.0524_215.5;93.0439_195.9;110.0712_999.0;130.0656_313.4;158.0593_940.2;159.0662_587.6;166.0612_195.9;257.1398_274.2 9 12 228 228_CNP0147693 0.0044588310429297924 0.932026049470674 InChI=1S/C15H16N4O2/c1-21-12-2-3-13-10(6-12)7-14(19-13)15(20)17-5-4-11-8-16-9-18-11/h2-3,6-9,19H,4-5H2,1H3,(H,16,18)(H,17,20) 348.0;348.0;448.0;1685.0;613.0;665.0;765.0;1729.0;1684.0;2552.0 2 81.0442:c1([C])[c]n[c]n1;82.0524:c1([C])[c]n[c]n1;83.0606:c1([C])[c]n[c]n1;93.0439:[c]1[c]c([c][c][c]1)[O];110.0712:[C]([C]c1[c]n[c]n1)[N];158.0593:[c]1[c][c][c]c2[c]c(C(=[N])[O])nc12;159.0662:[c]1[c][c][c]c2[c]c(C(=[N])[O])nc12;166.0612:c1([c][c]O[C])[c]c(C(=[N])[O])n[c]1;212.1184:[C]([C]c1[c]n[c]n1)N=[C]c2[c]c([c])c([c])n2;257.1398:[c]1[c]c([c]c([c][c]C(=N[C][C]c([c])n[c])[O])[c]1)O[C] 284.127325752 CNP0134354 C15H16N4O2 81.0442:[C4H5N2]+;82.0524:[C4H5N2]+H+;83.0606:[C4H5N2+H]+H+;93.0439:[C6H3O+H]+H+;110.0712:[C5H7N3]+H+;158.0593:[C9H5N2O]+H+;159.0662:[C9H5N2O+H]+H+;166.0612:[C8H7N2O2+2H]+H+;212.1184:[C12H10N4+H]+H+;257.1398:[C15H15N2O2+H]+H+ UHFFFAOYSA BMEMBNHYENCWRL 264.2958923126762 81.0442_82.3;82.0524_215.5;83.0606_150.8;93.0439_195.9;110.0712_999.0;158.0593_940.2;159.0662_587.6;166.0612_195.9;212.1184_274.2;257.1398_274.2 10 12 228 228_CNP0134354 0.004652036528904635 0.9309133106211288 InChI=1S/C15H16N4O2/c20-14-12(6-10-4-2-1-3-5-10)18-15(21)13(19-14)7-11-8-16-9-17-11/h1-5,8-9,12-13H,6-7H2,(H,16,17)(H,18,21)(H,19,20) 348.0;348.0;448.0;753.0;1061.0;1061.0;970.0;1201.0;1101.0;961.0;1061.0 2 81.0442:c1([C])[c]n[c]n1;82.0524:c1([C])[c]n[c]n1;83.0606:c1([C])[c]n[c]n1;93.0439:c1([C][C])[c]n[c]n1;110.0712:c1([C][C][N])[c]n[c]n1;120.0807:[c]1[c][c][c]c([c]1)[C][C][N];130.0656:[c]1[c][c][c]c([c]1)[C][C][C]=[N];158.0593:[c]1[c][c][c]c([c]1)[C][C]N=C([C])[O];159.0662:[c]1[c][c][c]c([c]1)[C][C]N=C([C])[O];166.0612:c1([C][C]([C][O])N=[C][O])[c]n[c]n1;257.1398:[c]1[c][c][c]c([c]1)[C][C]N=C([C]([C]c2[c]n[c]n2)[N])[O] 284.127325752 CNP0429543 C15H16N4O2 81.0442:[C4H5N2]+;82.0524:[C4H5N2]+H+;83.0606:[C4H5N2+H]+H+;93.0439:[C5H6N2-H]+;110.0712:[C5H6N3+H]+H+;120.0807:[C8H8N+H]+H+;130.0656:[C9H7N]+H+;158.0593:[C10H10NO-2H]+;159.0662:[C10H10NO-H]+;166.0612:[C7H8N3O2]+;257.1398:[C14H15N4O+H]+H+ UHFFFAOYSA HLXXMJDWTBXTOR 263.98035144628244 81.0442_82.3;82.0524_215.5;83.0606_150.8;93.0439_195.9;110.0712_999.0;120.0807_313.4;130.0656_313.4;158.0593_940.2;159.0662_587.6;166.0612_195.9;257.1398_274.2 11 12 228 228_CNP0429543 0.004496470880430024 0.9289862969499898 InChI=1S/C14H20O6/c1-3-4-13(17)20-12-7-5-10(15)11(16)6-8-14(18)19-9(12)2/h3-5,7,9-12,15-16H,6,8H2,1-2H3 1156.0;1056.0;1903.0;1451.0;696.0;708.0;708.0;1056.0;708.0 2 81.0442:[C]=[C][C][C]([C])[O];82.0524:[C]=[C][C][C]([C])[O];93.0439:[C]([C])=[C][C]O[C][C];110.0712:[C]([C])=[C][C]O[C][C][C];130.0656:[C]([C][C][O])C(=O)O[C][C];158.0593:[C]=[C][C]([C]([C][C]C(=O)[O])[O])[O];159.0662:[C]=[C][C]([C]([C][C]C(=O)[O])[O])[O];166.0612:[C]([C])=[C]C(=O)O[C][C]=[C][C][C][O];257.1398:[C]([C])=[C]C(=O)O[C]([C]=[C][C]([C]([C][C])[O])[O])[C]([C])[O] 284.12598836 CNP0197336 C14H20O6 81.0442:[C5H6O-H]+;82.0524:[C5H6O]+;93.0439:[C6H7O-2H]+;110.0712:[C7H10O]+;130.0656:[C6H10O3]+;158.0593:[C7H10O4]+;159.0662:[C7H10O4]+H+;166.0612:[C9H10O3]+;257.1398:[C13H20O5]+H+ UHFFFAOYSA UONWLSGBOITROJ 263.4339055631425 81.0442_82.3;82.0524_215.5;93.0439_195.9;110.0712_999.0;130.0656_313.4;158.0593_940.2;159.0662_587.6;166.0612_195.9;257.1398_274.2 9 12 228 228_CNP0197336 0.004428102435206767 0.9246951293949978 InChI=1S/C15H16N4O2/c1-19(8-12-20-6-7-21-12)15-14-13(16-9-17-15)10-4-2-3-5-11(10)18-14/h2-5,9,12,18H,6-8H2,1H3 1673.0;1573.0;1573.0;2145.0;1945.0;1730.0;1325.0;1529.0;1945.0;348.0;2044.0 2 81.0442:n([c])[c]N([C])[C];82.0524:n([c])[c]N([C])[C];83.0606:n([c])[c]N([C])[C];93.0439:[C][C]N([C])[c]n[c];110.0712:[C][C]N([C])[c]n[c][n];130.0656:[C]1[C]O[C]([C][N][c][n])O1;158.0593:[c]1[c][c]c2c([c]1)n[c]c2n[c][n];159.0662:c1([c])[c]nc2c1n[c]nc2[N][C];166.0612:[C]([C]N([C])c1[c][c]n[c]n1)([O])[O];212.1184:[c]1[c][c]c2c([c]1)nc3c2n[c]nc3N([C])[C];257.1398:[c]([c])c1c([c])c2c(c(n[c]n2)N([C])[C][C]O[C][C])n1 284.127325752 CNP0368115 C15H16N4O2 81.0442:[C4H6N2-H]+;82.0524:[C4H6N2]+;83.0606:[C4H6N2]+H+;93.0439:[C5H7N2-2H]+;110.0712:[C5H7N3]+H+;130.0656:[C5H7N2O2+2H]+H+;158.0593:[C9H6N3+H]+H+;159.0662:[C8H6N4]+H+;166.0612:[C7H7N3O2]+H+;212.1184:[C12H11N4]+H+;257.1398:[C14H15N4O+H]+H+ UHFFFAOYSA FEGKBNKUAUOCIZ 262.2170533532135 81.0442_82.3;82.0524_215.5;83.0606_150.8;93.0439_195.9;110.0712_999.0;130.0656_313.4;158.0593_940.2;159.0662_587.6;166.0612_195.9;212.1184_274.2;257.1398_274.2 11 12 228 228_CNP0368115 0.0044989197169509245 0.9028694232719292 InChI=1S/C14H20O6/c1-4-5-6-7-10(15)8-9-13(2)12(18)19-14(3,20-13)11(16)17/h4-5H,6-9H2,1-3H3,(H,16,17) 796.0;696.0;448.0;896.0;908.0;1056.0;1532.0;708.0 2 81.0442:[C](=[C])[C][C][C]=O;82.0524:[C](=[C])[C][C][C]=O;110.0712:[C]([C])=[C][C][C]C([C])=O;130.0656:C1([C])([C])C(=O)O[C]([C])O1;158.0593:C1([C])([C])C(=O)OC([C])([C]=O)O1;159.0662:[C]([C])[C]([C])OC([C])(C(=O)[O])[O];166.0612:[C]([C])[C]C([C][C]C([C])([C]=O)[O])=O;257.1398:[C]([C])=[C][C][C]C([C][C][C]([C])OC([C])(C(=O)[O])[O])=O 284.12598835999995 CNP0355394 C14H20O6 81.0442:[C5H6O-H]+;82.0524:[C5H6O]+;110.0712:[C7H11O-H]+;130.0656:[C6H7O3+2H]+H+;158.0593:[C7H7O4+2H]+H+;159.0662:[C7H11O4]+;166.0612:[C9H12O3-2H]+;257.1398:[C13H20O5]+H+ UHFFFAOYSA HSRPYTSFTHJNOE 256.02790823390404 81.0442_82.3;82.0524_215.5;110.0712_999.0;130.0656_313.4;158.0593_940.2;159.0662_587.6;166.0612_195.9;257.1398_274.2 8 12 228 228_CNP0355394 0.004367060760539744 0.8632031308573745 InChI=1S/C14H20O6/c1-6-8(2)11(16)20-14(4)9(15)7-10(19-5)13(3,18)12(14)17/h7-8,18H,6H2,1-5H3 1156.0;1056.0;1639.0;796.0;796.0;1320.0;720.0;696.0 2 81.0442:C(=[C])([C][C])O[C];82.0524:C(=[C])([C][C])O[C];110.0712:[C]([C])[C]([C])[C]O[C][C];130.0656:C(=[C])(C([C])([C]=O)[O])O[C];158.0593:[C]([C]=C(C([C])([C]=O)[O])O[C])=O;159.0662:C([C])([C]O[C])(C([C]([C])[O])=O)[O];166.0612:C1([C]=C([C]([C])C([C]1[C])=O)O[C])=O;257.1398:[C]([C])[C]([C])C(=O)O[C]([C])C(C([C])(C(=[C])O[C])[O])=O 284.12598836 CNP0146670 C14H20O6 81.0442:[C5H6O-H]+;82.0524:[C5H6O]+;110.0712:[C7H12O-2H]+;130.0656:[C6H8O3+H]+H+;158.0593:[C7H8O4+H]+H+;159.0662:[C7H10O4]+H+;166.0612:[C9H10O3]+;257.1398:[C13H20O5]+H+ UHFFFAOYSA DWJRXSZPSOQYDZ 244.77968383674883 81.0442_82.3;82.0524_215.5;110.0712_999.0;130.0656_313.4;158.0593_940.2;159.0662_587.6;166.0612_195.9;257.1398_274.2 8 12 228 228_CNP0146670 0.004268707991016348 0.8505176700547654 InChI=1S/C14H20O6/c1-9(18-10(2)15)7-13(19-11(3)16)8-12-5-4-6-14(17)20-12/h4,6,9,12-13H,5,7-8H2,1-3H3 1068.0;1068.0;1268.0;708.0;696.0;696.0;1168.0;708.0 2 81.0442:[C]([C]=[C][C]=O)[C];82.0524:[C]([C]=[C][C]=O)[C];93.0439:[C]([C]=[C][C]=O)[C][C];130.0656:[C]([C])([C][C]OC([C])=O)[O];158.0593:[C]([C][C]OC([C])=O)OC([C])=O;159.0662:[C]([C][C]OC([C])=O)OC([C])=O;166.0612:[C]([C]=[C][C]=O)[C][C][C]OC([C])=O;257.1398:[C]([C]=[C])[C]([C][C]([C][C]([C])OC([C])=O)OC([C])=O)[O] 284.12598836 CNP0212250 C14H20O6 81.0442:[C5H5O]+;82.0524:[C5H5O]+H+;93.0439:[C6H7O-2H]+;130.0656:[C6H10O3]+;158.0593:[C7H10O4]+;159.0662:[C7H10O4]+H+;166.0612:[C9H11O3-H]+;257.1398:[C13H20O5]+H+ UHFFFAOYSA RJILLUJUKLJLMR 241.18245049318813 81.0442_82.3;82.0524_215.5;93.0439_195.9;130.0656_313.4;158.0593_940.2;159.0662_587.6;166.0612_195.9;257.1398_274.2 8 12 228 228_CNP0212250 0.004229043060273232 0.8429644834035875 InChI=1S/C14H20O6/c1-9(16)20-14(13(18)8-15)12(17)7-10-3-5-11(19-2)6-4-10/h3-6,12-15,17-18H,7-8H2,1-2H3 1324.0;1224.0;708.0;1672.0;808.0;1584.0;808.0;708.0;1672.0;2067.0 2 81.0442:[c]([c])c([c])O[C];82.0524:[c]([c])c([c])O[C];93.0439:[c]1[c][c][c][c]c1[O];110.0712:[c]([c][c][C])c([c])O[C];120.0807:[C]([C])([C][C]([C][O])[O])[O];130.0656:[c][C][C]([C][C]([C][O])[O])[O];158.0593:C([C])(=O)O[C]([C]([C])[O])[C]([C])[O];159.0662:C([C])(=O)O[C]([C]([C])[O])[C]([C])[O];166.0612:[c][c]c([c])[C][C]([C]OC([C])=O)[O];257.1398:[c]([c][c][C][C]([C]([C]([C][O])[O])O[C][C])[O])c([c])O[C] 284.12598836 CNP0158079 C14H20O6 81.0442:[C5H6O-H]+;82.0524:[C5H6O]+;93.0439:[C6H4O]+H+;110.0712:[C7H8O+H]+H+;120.0807:[C5H10O3+H]+H+;130.0656:[C6H10O3]+;158.0593:[C7H11O4-H]+;159.0662:[C7H11O4]+;166.0612:[C9H11O3-H]+;257.1398:[C13H19O5+H]+H+ UHFFFAOYSA JATBUOZGJQJSGA 239.04058309912656 81.0442_82.3;82.0524_215.5;93.0439_195.9;110.0712_999.0;120.0807_313.4;130.0656_313.4;158.0593_940.2;159.0662_587.6;166.0612_195.9;257.1398_274.2 10 12 228 228_CNP0158079 0.0043059046495888854 0.827880850517892 InChI=1S/C14H20O6/c1-4-19-12(17)6-10(8(2)3)14-13(18)11(16)5-9(7-15)20-14/h5,8,10,15,18H,4,6-7H2,1-3H3 1520.0;1156.0;1420.0;1056.0;1156.0;696.0;696.0 2 82.0524:[C]([C])([C])[C][c]o;110.0712:[C]([C])([C])[C]([C])[c][c][O];130.0656:[C]([C])OC([C][C][c]o)=O;158.0593:[C]([C])OC([C][C]c([c][O])o)=O;159.0662:[C]([C])OC([C][C]c([c][O])o)=O;166.0612:[C]([C])([C])[C]c1c(c([c][c]o1)=O)[O];257.1398:[C]([C])OC([C][C]([C]([C])[C])c([c][O])oc([c])[C][O])=O 284.12598836 CNP0206481 C14H20O6 82.0524:[C5H8O-2H]+;110.0712:[C7H11O-H]+;130.0656:[C6H8O3+H]+H+;158.0593:[C7H9O4]+H+;159.0662:[C7H9O4+H]+H+;166.0612:[C9H10O3]+;257.1398:[C13H20O5]+H+ UHFFFAOYSA CLXMLXGHXQYTCQ 234.76329684183168 82.0524_215.5;110.0712_999.0;130.0656_313.4;158.0593_940.2;159.0662_587.6;166.0612_195.9;257.1398_274.2 7 12 228 228_CNP0206481 0.004235007943278445 0.8253285986345711 InChI=1S/C14H20O6/c1-6-4-9(15)7(2)10(5-6)20-14-13(18)12(17)11(16)8(3)19-14/h4-5,8,11-18H,1-3H3 1324.0;1224.0;1672.0;1224.0;808.0;720.0;1584.0;1684.0;708.0;1324.0 2 81.0442:c([C])([c][c][O])[c];82.0524:c([C])([c][c][O])[c];93.0439:[c]([c]c([c][C])[O])[c];110.0712:c([C])([c]c([c][C])[O])[c];120.0807:[C]([C])[C]([C]([C][O])[O])[O];130.0656:[C]1([C])[C][C]([C]([C]O1)[O])[O];158.0593:[C]1([C])[C][C]([C]([C](O1)O[c])[O])[O];159.0662:[C]1([C])[C][C]([C]([C](O1)O[c])[O])[O];166.0612:c1([C])[c]c(c([C])c([c]1)O[C][O])[O];257.1398:c([C])([c])[c]c([c][C])O[C]1[C]([C]([C]([C]([C])O1)[O])[O])[O] 284.12598836 CNP0354211 C14H20O6 81.0442:[C5H6O-H]+;82.0524:[C5H6O]+;93.0439:[C6H6O-H]+;110.0712:[C7H9O]+H+;120.0807:[C5H10O3+H]+H+;130.0656:[C6H10O3]+;158.0593:[C7H9O4]+H+;159.0662:[C7H9O4+H]+H+;166.0612:[C9H10O3]+;257.1398:[C13H19O5+H]+H+ UHFFFAOYSA YZRLXXFGHFHWMS 234.03955130994223 81.0442_82.3;82.0524_215.5;93.0439_195.9;110.0712_999.0;120.0807_313.4;130.0656_313.4;158.0593_940.2;159.0662_587.6;166.0612_195.9;257.1398_274.2 10 12 228 228_CNP0354211 0.004285399923227137 0.8174828803312905 InChI=1S/C14H20O6/c1-9(16)20-14(12(17)7-8-15)13(18)10-3-5-11(19-2)6-4-10/h3-6,12-15,17-18H,7-8H2,1-2H3 1324.0;1224.0;708.0;808.0;808.0;808.0;708.0;708.0;2067.0 2 81.0442:[c]([c])c([c])O[C];82.0524:[c]([c])c([c])O[C];93.0439:[c]1[c][c][c][c]c1[O];120.0807:[C]([C][C]([C][C][O])[O])[O];130.0656:[C][C][C]([C]OC([C])=O)[O];158.0593:[C][C][C]([C]([C][O])OC([C])=O)[O];159.0662:[C][C][C]([C]([C][O])OC([C])=O)[O];166.0612:[c]1[c]c([c][c]c1O[C])[C]([C][O])[O];257.1398:[c]([c][c][C]([C]([C]([C][C][O])[O])O[C][C])[O])c([c])O[C] 284.12598836 CNP0336021 C14H20O6 81.0442:[C5H6O-H]+;82.0524:[C5H6O]+;93.0439:[C6H4O]+H+;120.0807:[C5H10O3+H]+H+;130.0656:[C6H8O3+H]+H+;158.0593:[C7H11O4-H]+;159.0662:[C7H11O4]+;166.0612:[C9H10O3]+;257.1398:[C13H19O5+H]+H+ UHFFFAOYSA GVCAGTQUJREMMV 231.8147303181072 81.0442_82.3;82.0524_215.5;93.0439_195.9;120.0807_313.4;130.0656_313.4;158.0593_940.2;159.0662_587.6;166.0612_195.9;257.1398_274.2 9 12 228 228_CNP0336021 0.004253895623368021 0.7886280604973005 InChI=1S/C14H20O6/c1-7-4-9(18-3)6-10(5-7)20-14-13(17)12(16)11(15)8(2)19-14/h4-6,8,11-17H,1-3H3 1572.0;1324.0;1672.0;1224.0;808.0;720.0;1584.0;1684.0;708.0;2044.0 2 81.0442:[c][c]c([c])O[C];82.0524:[c]([C])[c][c]O[C];93.0439:[c]([c]c([c])O[C])[c];110.0712:c([C])([c]c([c])O[C])[c];120.0807:[C]([C])[C]([C]([C][O])[O])[O];130.0656:[C]1([C])[C][C]([C]([C]O1)[O])[O];158.0593:[C]1([C])[C][C]([C]([C](O1)O[c])[O])[O];159.0662:[C]1([C])[C][C]([C]([C](O1)O[c])[O])[O];166.0612:c1([C])[c]c([c]c([c]1)O[C][O])O[C];257.1398:[c]([C])[c]c([c][c]O[C])O[C][C]([C]([C]([C][C])[O])[O])[O] 284.12598836 CNP0192192 C14H20O6 81.0442:[C5H5O]+;82.0524:[C5H7O-H]+;93.0439:[C6H6O-H]+;110.0712:[C7H9O]+H+;120.0807:[C5H10O3+H]+H+;130.0656:[C6H10O3]+;158.0593:[C7H9O4]+H+;159.0662:[C7H9O4+H]+H+;166.0612:[C9H10O3]+;257.1398:[C13H19O5+H]+H+ UHFFFAOYSA NKOJVSUWUSRKLQ 223.63232987996807 81.0442_82.3;82.0524_215.5;93.0439_195.9;110.0712_999.0;120.0807_313.4;130.0656_313.4;158.0593_940.2;159.0662_587.6;166.0612_195.9;257.1398_274.2 10 12 228 228_CNP0192192 0.004207989046976616 0.7639216607695157 InChI=1S/C14H20O6/c1-3-4-13(17)20-12-7-9(2)19-14(18)6-5-10(15)8-11(12)16/h3-4,9-10,12,15H,5-8H2,1-2H3 1156.0;1056.0;696.0;1044.0;1068.0;1056.0;696.0 2 81.0442:[C][C][C][C][C]=O;82.0524:[C][C][C][C][C]=O;130.0656:[C]([C][C][O])C(=O)O[C][C];158.0593:[C]([C][C]([C][C]=O)[O])C(=O)O[C];159.0662:[C]([C])([C][C](C([C][C][O])=O)[O])[O];166.0612:[C]([C])=[C]C(=O)O[C]C([C][C][C])=O;257.1398:[C]([C])=[C]C(=O)O[C][C][C]([C])OC([C][C][C]([C])[O])=O 284.12598836 CNP0116702 C14H20O6 81.0442:[C5H6O-H]+;82.0524:[C5H6O]+;130.0656:[C6H10O3]+;158.0593:[C7H9O4]+H+;159.0662:[C7H11O4]+;166.0612:[C9H10O3]+;257.1398:[C13H20O5]+H+ UHFFFAOYSA CHNUUPOAYWBFFJ 216.6263025638893 81.0442_82.3;82.0524_215.5;130.0656_313.4;158.0593_940.2;159.0662_587.6;166.0612_195.9;257.1398_274.2 7 12 228 228_CNP0116702 0.004011608797844309 0.7279132141301247 InChI=1S/C14H20O6/c1-7-4-9(15)14-11(3)8(2)13(17,19-14)6-12(7,14)5-10(16)18-20-11/h7-9,15,17H,4-6H2,1-3H3 1504.0;1404.0;1404.0;1202.0;1190.0;1190.0;708.0 2 81.0442:[C]([C])[C][C][C]=O;82.0524:[C]([C])[C][C][C]=O;110.0712:[C]([C])([C])[C]([C][C]=O)[C];130.0656:[C]([C])([C]([C])[O])C([C])([O])[O];158.0593:[C]1([C])C([C])([C]([C][O])O[C]1[O])[O];159.0662:[C]1([C])C([C])([C]([C][O])O[C]1[O])[O];257.1398:[C]1([C])[C][C](C23C([C])([C]([C])C([C]C12[C])([O])O3)O[O])[O] 284.12598835999995 CNP0135392 C14H20O6 81.0442:[C5H6O-H]+;82.0524:[C5H6O]+;110.0712:[C7H10O]+;130.0656:[C6H10O3]+;158.0593:[C7H10O4]+;159.0662:[C7H10O4]+H+;257.1398:[C13H20O5]+H+ UHFFFAOYSA OZJXUDUREQNCKU 206.4153384596605 81.0442_82.3;82.0524_215.5;110.0712_999.0;130.0656_313.4;158.0593_940.2;159.0662_587.6;257.1398_274.2 7 12 228 228_CNP0135392 0.003933487855829026 0.7249845811134963 InChI=1S/C14H20O6/c1-13(17)10(15)6-8-9(11(13)16)7-20-14(12(8)18-2)4-3-5-19-14/h10,12,15,17H,3-7H2,1-2H3 1068.0;1068.0;708.0;1256.0;1604.0;1056.0;696.0 2 81.0442:[C]1[C][C]O[C]1[C];82.0524:[C]1[C][C]O[C]1[C];130.0656:[C]1[C][C]OC1([C]O[C])[O];158.0593:[C]=1[C][C]([C](C(C1[C][O])=O)[O])[O];159.0662:C([C][O])(=[C])C(C([C])([C][O])[O])=O;166.0612:C=1([C][C]C([C])(C([C]1)=O)[O])[C]O[C];257.1398:[C]1[C][C]OC12[C](C([C][C]([C]([C])[O])[O])=[C][C]O2)O[C] 284.12598836 CNP0238465 C14H20O6 81.0442:[C5H5O]+;82.0524:[C5H5O]+H+;130.0656:[C6H10O3]+;158.0593:[C7H7O4+2H]+H+;159.0662:[C7H8O4+2H]+H+;166.0612:[C9H10O3]+;257.1398:[C13H20O5]+H+ UHFFFAOYSA KDPJKLDJVCYGQV 205.58486201876516 81.0442_82.3;82.0524_215.5;130.0656_313.4;158.0593_940.2;159.0662_587.6;166.0612_195.9;257.1398_274.2 7 12 228 228_CNP0238465 0.00392511718365021 0.6973519013724611 InChI=1S/C14H20O6/c1-8(9-5-3-2-4-6-9)19-14-13(18)12(17)11(16)10(7-15)20-14/h2-6,8,10-18H,7H2,1H3 1684.0;1584.0;1784.0;1684.0;1244.0;1920.0;1932.0;1920.0;1056.0;2044.0 2 81.0442:[c]([c])[c][C]([C])[O];82.0524:[c]([c])[c][C]([C])[O];93.0439:[c]([c])c([c])[C]([C])[O];110.0712:[c]([c])c([c][c])[C]([C])[O];120.0807:[C]([C])O[C]O[C][C][O];130.0656:[C]([C])([c])O[C]O[C][C][O];158.0593:[C]([C])([c][c])O[C]([C]([C][O])[O])[O];159.0662:[C]([C])([c])O[C]([C][O])O[C][C][O];166.0612:[c]1[c][c][c]c([c]1)[C]O[C]([C][O])[O];257.1398:[c]([c])c([c][c])[C]([C])O[C][C]([C]([C]([C][C][O])[O])[O])[O] 284.12598836 CNP0169366 C14H20O6 81.0442:[C5H6O-H]+;82.0524:[C5H6O]+;93.0439:[C6H7O-2H]+;110.0712:[C7H8O+H]+H+;120.0807:[C5H9O3+2H]+H+;130.0656:[C6H9O3]+H+;158.0593:[C7H10O4]+;159.0662:[C7H11O4]+;166.0612:[C9H9O3]+H+;257.1398:[C13H19O5+H]+H+ UHFFFAOYSA FVJSVPNFQKQHOB 197.74902550615369 81.0442_82.3;82.0524_215.5;93.0439_195.9;110.0712_999.0;120.0807_313.4;130.0656_313.4;158.0593_940.2;159.0662_587.6;166.0612_195.9;257.1398_274.2 10 12 228 228_CNP0169366 0.0038798961525114534 0.6971197068752514 InChI=1S/C14H20O6/c1-8(2)10(6-12(16)19-4)14-13(17)11(15)5-9(20-14)7-18-3/h5,8,10,17H,6-7H2,1-4H3 1551.0;1451.0;1156.0;1244.0;1256.0;696.0;696.0 2 81.0442:[c]([c][c])[C]O[C];82.0524:[c]([c][c])[C]O[C];110.0712:[C]([C])([C])[C]([C])[c][c][O];130.0656:c([c])([C]O[C])o[c][c][O];158.0593:[C]([C]C(=O)O[C])[c]c(c=O)[O];166.0612:[C]([C])([C])[C]c1c(c([c][c]o1)=O)[O];257.1398:[C]([C])([C])[C]([C]C(=O)O[C])c([c][O])oc([c])[C]O[C] 284.12598836 CNP0239959 C14H20O6 81.0442:[C5H6O-H]+;82.0524:[C5H6O]+;110.0712:[C7H11O-H]+;130.0656:[C6H7O3+2H]+H+;158.0593:[C7H7O4+2H]+H+;166.0612:[C9H10O3]+;257.1398:[C13H20O5]+H+ UHFFFAOYSA ITJKEZJUPIWCMQ 197.6831817973164 81.0442_82.3;82.0524_215.5;110.0712_999.0;130.0656_313.4;158.0593_940.2;166.0612_195.9;257.1398_274.2 7 12 228 228_CNP0239959 0.003915353426854183 0.6807053308767922 InChI=1S/C14H20O6/c1-2-3-4-5-6-7-9(15)12-10(16)8-11(13(17)18)20-14(12)19/h11,15H,2-8H2,1H3,(H,17,18) 1244.0;1144.0;1144.0;1256.0;1256.0;1156.0;696.0 2 81.0442:[C]([C])[C]C(=[C])[O];82.0524:[C]([C])[C]C(=[C])[O];110.0712:[C]([C])[C][C][C]C(=[C])[O];130.0656:[C]([C])[C]C(=[C]C(=O)[O])[O];158.0593:[C]([C])[C]C(=C([C]=O)C(=O)[O])[O];166.0612:[C]([C])[C][C][C]C(=C([C]=O)[C]=O)[O];257.1398:[C]([C])[C][C][C][C][C]C(=[C]C(=O)O[C]([C])C(=O)[O])[O] 284.12598836 CNP0073173 C14H20O6 81.0442:[C5H7O-2H]+;82.0524:[C5H7O-H]+;110.0712:[C7H11O-H]+;130.0656:[C6H7O3+2H]+H+;158.0593:[C7H7O4+2H]+H+;166.0612:[C9H11O3-H]+;257.1398:[C13H20O5]+H+ UHFFFAOYSA NDAABIBRNUNGAB 193.02853490871024 81.0442_82.3;82.0524_215.5;110.0712_999.0;130.0656_313.4;158.0593_940.2;166.0612_195.9;257.1398_274.2 7 12 228 228_CNP0073173 0.00381064143986098 0.6768268515337107 InChI=1S/C14H20O6/c15-8-10-11(16)12(17)13(18)14(20-10)19-7-6-9-4-2-1-3-5-9/h1-5,10-18H,6-8H2 1684.0;1584.0;1784.0;1684.0;1244.0;1920.0;1932.0;1920.0;2032.0;2044.0 2 81.0442:[c]([c])[c][C][C][O];82.0524:[c]([c])[c][C][C][O];93.0439:[c]([c])c([c])[C][C][O];110.0712:[c]([c])c([c][c])[C][C][O];120.0807:[C]([C])O[C]O[C][C][O];130.0656:[C]([C][c])O[C]O[C][C][O];158.0593:[C]([C][c][c])O[C]([C]([C][O])[O])[O];159.0662:[C]([C][c])O[C]([C][O])O[C][C][O];166.0612:[c]([c])c([c][c])[C][C]O[C]([C][O])[O];257.1398:[c]([c])c([c][c])[C][C]O[C][C]([C]([C]([C][C][O])[O])[O])[O] 284.12598836 CNP0204561 C14H20O6 81.0442:[C5H6O-H]+;82.0524:[C5H6O]+;93.0439:[C6H7O-2H]+;110.0712:[C7H8O+H]+H+;120.0807:[C5H9O3+2H]+H+;130.0656:[C6H9O3]+H+;158.0593:[C7H10O4]+;159.0662:[C7H11O4]+;166.0612:[C9H11O3-H]+;257.1398:[C13H19O5+H]+H+ UHFFFAOYSA MLRIJUWUQTVDQE 191.9287092553627 81.0442_82.3;82.0524_215.5;93.0439_195.9;110.0712_999.0;120.0807_313.4;130.0656_313.4;158.0593_940.2;159.0662_587.6;166.0612_195.9;257.1398_274.2 10 12 228 228_CNP0204561 0.0038284227316624842 0.6562419500703576 InChI=1S/C14H20O6/c1-4-5-10(19-9(2)16)6-13-11(8-15)12(18-3)7-14(17)20-13/h7,10,15H,4-6,8H2,1-3H3 1320.0;1320.0;1256.0;1056.0;1156.0;708.0 2 81.0442:[c]([C])c([c])O[C];82.0524:[c]([C])c([c])O[C];130.0656:c([C][O])(c([c])O[C])[c]o;158.0593:C([C])(=O)O[C][C]c([c][C][O])o;159.0662:C([C])(=O)O[C][C]c([c][C][O])o;257.1398:[C]([C])[C][C]([C]c(c([C][O])c([c])O[C])o)OC([C])=O 284.12598836 CNP0256389 C14H20O6 81.0442:[C5H5O]+;82.0524:[C5H5O]+H+;130.0656:[C6H7O3+2H]+H+;158.0593:[C7H9O4]+H+;159.0662:[C7H9O4+H]+H+;257.1398:[C13H20O5]+H+ UHFFFAOYSA WIHKAOUSEUGLJZ 186.0914207981192 81.0442_82.3;82.0524_215.5;130.0656_313.4;158.0593_940.2;159.0662_587.6;257.1398_274.2 6 12 228 228_CNP0256389 0.0038200596533367174 0.6453010753586292 InChI=1S/C14H20O6/c1-7-3-4-8(2)9(5-7)19-14-13(18)12(17)11(16)10(6-15)20-14/h3-5,10-18H,6H2,1-2H3 1584.0;1584.0;1684.0;1684.0;2020.0;1920.0;1920.0;1056.0;2044.0 2 81.0442:c([C])([c])c([c])[O];82.0524:c([C])([c])c([c])[O];93.0439:[c]([c])c([C])c([c])[O];110.0712:[c]([C])[c]c(c([C])[c])[O];130.0656:[c]([C])[c]O[C]O[C][C][O];158.0593:[c]([C])[c]O[C]([C][O])O[C][C][O];159.0662:[c]([C])[c]O[C]([C][O])O[C][C][O];166.0612:[c]1[c][c][c]c(c1[C])O[C]([C][O])[O];257.1398:[c]([C])[c]c(c([C])[c])O[C][C]([C]([C]([C][C][O])[O])[O])[O] 284.12598836 CNP0254411 C14H20O6 81.0442:[C5H5O]+;82.0524:[C5H5O]+H+;93.0439:[C6H6O-H]+;110.0712:[C7H8O+H]+H+;130.0656:[C6H8O3+H]+H+;158.0593:[C7H10O4]+;159.0662:[C7H10O4]+H+;166.0612:[C9H9O3]+H+;257.1398:[C13H19O5+H]+H+ UHFFFAOYSA GUNFNADPMAALAP 182.9889021010724 81.0442_82.3;82.0524_215.5;93.0439_195.9;110.0712_999.0;130.0656_313.4;158.0593_940.2;159.0662_587.6;166.0612_195.9;257.1398_274.2 9 12 228 228_CNP0254411 0.0038136476254068425 0.6417836639665487 InChI=1S/C14H20O6/c1-7-3-4-9(5-8(7)2)19-14-13(18)12(17)11(16)10(6-15)20-14/h3-5,10-18H,6H2,1-2H3 1584.0;1584.0;1684.0;1684.0;2120.0;1920.0;2020.0;1056.0;2044.0 2 81.0442:[c]([C])[c]c([c])[O];82.0524:[c]([C])[c]c([c])[O];93.0439:[c]([c])c([c][c][C])[O];110.0712:[c]([C])c([C])[c]c([c])[O];130.0656:c([c])([c])O[C]O[C][C][O];158.0593:c([c])([c])O[C]([C][O])O[C][C][O];159.0662:c([c])([c])O[C]([C][O])O[C][C][O];166.0612:[c]1[c][c]c([C])[c]c1O[C]([C][O])[O];257.1398:[c]([C])c([C])[c]c([c])O[C][C]([C]([C]([C][C][O])[O])[O])[O] 284.12598836 CNP0379747 C14H20O6 81.0442:[C5H5O]+;82.0524:[C5H5O]+H+;93.0439:[C6H6O-H]+;110.0712:[C7H8O+H]+H+;130.0656:[C6H7O3+2H]+H+;158.0593:[C7H9O4]+H+;159.0662:[C7H9O4+H]+H+;166.0612:[C9H9O3]+H+;257.1398:[C13H19O5+H]+H+ UHFFFAOYSA QUNVURUBSSMPMA 181.9914649768325 81.0442_82.3;82.0524_215.5;93.0439_195.9;110.0712_999.0;130.0656_313.4;158.0593_940.2;159.0662_587.6;166.0612_195.9;257.1398_274.2 9 12 228 228_CNP0379747 0.003807093325258556 0.6182503688622599 InChI=1S/C14H20O6/c1-8(20-9(2)15)14(16)10-6-12(18-4)13(19-5)7-11(10)17-3/h6-8,14,16H,1-5H3 1572.0;1572.0;1224.0;1572.0;1672.0;448.0;2067.0 2 81.0442:[c]([c])c([c])O[C];82.0524:[c]([c])c([c])O[C];130.0656:[C]([C])([C]([c])[O])OC([C])=O;158.0593:C([C])(=O)O[C][C]([c][c]O[C])[O];159.0662:C([C])(=O)O[C][C]([c][c]O[C])[O];166.0612:[c]1[c]c(c([c]c1O[C])O[C])O[C];257.1398:[C]([C])([C]([c]c([c]c([c]O[C])O[C])O[C])[O])O[C][C] 284.12598836 CNP0323059 C14H20O6 81.0442:[C5H5O]+;82.0524:[C5H5O]+H+;130.0656:[C6H9O3]+H+;158.0593:[C7H9O4]+H+;159.0662:[C7H9O4+H]+H+;166.0612:[C9H11O3-H]+;257.1398:[C13H19O5+H]+H+ UHFFFAOYSA RAHNYLNULINMCX 175.31809653162873 81.0442_82.3;82.0524_215.5;130.0656_313.4;158.0593_940.2;159.0662_587.6;166.0612_195.9;257.1398_274.2 7 12 228 228_CNP0323059 0.0037965484644149547 0.5673357361949988 InChI=1S/C14H20O6/c1-18-12-6-10(4-3-5-15)7-13(19-2)14(12)20-11(8-16)9-17/h3-4,6-7,11,15-17H,5,8-9H2,1-2H3 1324.0;1224.0;460.0;1772.0;1684.0;1324.0;1224.0;972.0 2 81.0442:[C](=[C][C][O])[c][c];82.0524:[C](=[C][C][O])[c][c];93.0439:[C]([C][O])([C][O])[O];110.0712:[C](=[C])c([c])[c][c]O[C];130.0656:[C]([C])([C][O])O[c][c]O[C];158.0593:[C]([C][O])([C][O])O[c]c([c])O[C];159.0662:[C]([C][O])([C][O])O[c]c([c])O[C];166.0612:c1([C])[c]c(c(c([c]1)O[C])[O])O[C] 284.12598836 CNP0131391 C14H20O6 81.0442:[C5H6O-H]+;82.0524:[C5H6O]+;93.0439:[C3H7O3+H]+H+;110.0712:[C7H7O+2H]+H+;130.0656:[C6H8O3+H]+H+;158.0593:[C7H11O4-H]+;159.0662:[C7H11O4]+;166.0612:[C9H9O3]+H+ UHFFFAOYSA DPHOSSSJOXSRAC 160.8801650165082 81.0442_82.3;82.0524_215.5;93.0439_195.9;110.0712_999.0;130.0656_313.4;158.0593_940.2;159.0662_587.6;166.0612_195.9 8 12 228 228_CNP0131391 0.003644792875227956 0.3196210055882689 InChI=1S/C20H16N2/c1-13-11-17(15-7-3-5-9-19(15)21-13)18-12-14(2)22-20-10-6-4-8-16(18)20/h3-12H,1-2H3 2548.0;896.0;1324.0;2452.0 2 120.0807:[c]([c][c])[c][c]nc([C])[c];130.0656:[c]1[c][c]c2[c][c][c]nc2[c]1;166.0612:[c]1[c][c]c2c([c]c([C])nc2[c]1)-[c][c];257.1398:[c]1[c][c]c(c([c][c][C])-c([c][c][C])c2[c][c][c][c][c]2)[c][c]1 284.131348512 CNP0415376 C20H16N2 120.0807:[C8H8N+H]+H+;130.0656:[C9H5N+2H]+H+;166.0612:[C12H9N-H]+;257.1398:[C20H16]+H+ UHFFFAOYSA MRCJSTNGLOEIAY 90.63536252211196 120.0807_313.4;130.0656_313.4;166.0612_195.9;257.1398_274.2 4 12 228 228_CNP0415376 0.0030166370630538603 0.2382597559197945 InChI=1S/C13H15F3N4/c14-13(15,16)12-17-18-19-20(12)6-11-9-2-7-1-8(4-9)5-10(11)3-7/h6-10H,1-5H2 818.0 2 257.1398:[C]12[C][C]3[C][C]([C]1)C(=[C]nc(C(F)(F)F)[n])[C]([C]2)[C]3 284.12488114 CNP0041738 C13H15F3N4 257.1398:[C13H15F3N2]+H+ UHFFFAOYSA UJMDOADUUGTPAH 67.56364248487017 257.1398_274.2 1 12 228 228_CNP0041738 0.0027078744856604037 0.235244241500432 InChI=1S/C20H16N2/c1-22-20(16-11-6-3-7-12-16)18-14-8-13-17(18)19(21-22)15-9-4-2-5-10-15/h2-14H,1H3 2449.0;2549.0;2649.0;2449.0;1121.0;1981.0;1021.0 2 81.0442:[c]([c])-[c]nn[C];82.0524:[c]([c])-[c]nn[C];83.0606:[c]([c])-[c]nn[C];93.0439:[c]([c])[c]-[c]nn[C];120.0807:[c]1[c][c][c]c([c]1)-[c]n[C];130.0656:[c]1[c][c][c]c([c]1)-c([c])n[C];166.0612:[c]1[c][c][c]c([c]1)-c(c-2[c][c][c][c]2)[n] 284.131348512 CNP0124905 C20H16N2 81.0442:[C4H4N2]+H+;82.0524:[C4H4N2+H]+H+;83.0606:[C4H4N2+2H]+H+;93.0439:[C5H5N2]+;120.0807:[C8H8N+H]+H+;130.0656:[C9H8N]+;166.0612:[C12H8N]+ UHFFFAOYSA UGQBWAARCFJMKR 66.70852896663772 81.0442_82.3;82.0524_215.5;83.0606_150.8;93.0439_195.9;120.0807_313.4;130.0656_313.4;166.0612_195.9 7 12 228 228_CNP0124905 0.0027562595877950137 0.2092368823301964 InChI=1S/C20H16N2/c1-15-6-5-13-22-14-19(21-20(15)22)18-11-9-17(10-12-18)16-7-3-2-4-8-16/h2-14H,1H3 1772.0;2550.0;2650.0;1573.0;1774.0;2450.0;1672.0 2 81.0442:[c]1[c]n([c])[c]n1;82.0524:[c]([C])c([n])n[c];83.0606:[c]([C])c([n])n[c];93.0439:[c]([C])c1n[c][c]n1;120.0807:[c]1[c][c]n([c][c])[c]c1[C];130.0656:[c]1[c][c]n([c][c]-[c])[c]c1[C];166.0612:[c]1[c][c][c][c]c1-c2[c]n([c][c])[c]n2 284.131348512 CNP0032249 C20H16N2 81.0442:[C4H2N2+2H]+H+;82.0524:[C4H4N2+H]+H+;83.0606:[C4H4N2+2H]+H+;93.0439:[C5H4N2]+H+;120.0807:[C8H7N+2H]+H+;130.0656:[C9H7N]+H+;166.0612:[C11H7N2-H]+ UHFFFAOYSA YNRBJGWKZRUBCX 59.333586815077226 81.0442_82.3;82.0524_215.5;83.0606_150.8;93.0439_195.9;120.0807_313.4;130.0656_313.4;166.0612_195.9 7 12 228 228_CNP0032249 0.002708735566556086 0.2086108946884611 InChI=1S/C20H16N2/c1-15-7-12-20-21-19(14-22(20)13-15)18-10-8-17(9-11-18)16-5-3-2-4-6-16/h2-14H,1H3 1772.0;2550.0;2650.0;1672.0;1774.0;2450.0;1672.0 2 81.0442:[c]1[c]n([c])[c]n1;82.0524:[c]([C])[c]n[c][n];83.0606:[c]([C])[c]n[c][n];93.0439:[c]1[c]n([c])c([c])n1;120.0807:[c]1[c]c([C])[c]n([c][c])[c]1;130.0656:[c]1[c]c([C])[c]n([c][c]-[c])[c]1;166.0612:[c]([c])c([c])-c1[c]n2[c][c][c][c]c2n1 284.131348512 CNP0242768 C20H16N2 81.0442:[C4H2N2+2H]+H+;82.0524:[C4H4N2+H]+H+;83.0606:[C4H4N2+2H]+H+;93.0439:[C5H3N2+H]+H+;120.0807:[C8H7N+2H]+H+;130.0656:[C9H7N]+H+;166.0612:[C11H7N2-H]+ UHFFFAOYSA NEFHGQHEGWHLQX 59.15607464957165 81.0442_82.3;82.0524_215.5;83.0606_150.8;93.0439_195.9;120.0807_313.4;130.0656_313.4;166.0612_195.9 7 12 228 228_CNP0242768 0.002704030777209705 0.1963008337545905 InChI=1S/C20H16N2/c1-15-11-12-22-14-19(21-20(22)13-15)18-9-7-17(8-10-18)16-5-3-2-4-6-16/h2-14H,1H3 1772.0;2649.0;1672.0;1774.0;2450.0;1672.0 2 81.0442:[c]1[c]n([c])[c]n1;82.0524:c([c])([n])n([c])[c];93.0439:[c]1[c]n([c])c([c])n1;120.0807:[c]1[c]c([C])[c][c]n1[c][c];130.0656:[c]1[c]c([C])[c][c]n1[c][c]-[c];166.0612:[c]([c])c([c])-c1[c]n2[c][c][c][c]c2n1 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InChI=1S/C41H62N2O6/c1-6-16-40(47,35-34(49-35)38(5,46)36(2,3)17-11-25-15-21-43-33(42)22-25)32-14-20-41(48)29-24-31(45)30-23-27(44)12-19-39(30,26-9-7-8-10-26)28(29)13-18-37(32,41)4/h15,21-22,24,26-28,30,32,34-35,44,46-48H,6-14,16-20,23H2,1-5H3,(H2,42,43)/p+1 348.0;696.0;448.0;448.0;1044.0;1058.0;1156.0;448.0;1465.0;1001.0;1001.0;448.0;448.0;348.0 2 57.0699:[C]([C][C])[C];71.0858:[C]1[C][C][C][C]1;95.0853:[C]([C][c][c])[C]([C])[C];109.1002:[C][C]c([c][c])[c]c=[N+];147.1165:[C]1[C][C][C]([C]1)[C]2[C][C][C][C][C]2;321.2107:[C]([C])[C][C]([C]1[C](C([C])(C([C])([C])[C][C]c2[c][c]nc([c]2)=[N+])[O])O1)[O];552.3319:[C]([C])[C]C([C]1[C][C]C2(C3=[C]C([C]4[C][C]([C][C][C]4[C]3[C][C]C12[C])[O])=O)[O])([C]5[C](C([C])(C([C])([C])[C][C][c][c][c])[O])O5)[O];607.3903:[C]1[C][C][C]([C]1)C23[C][C][C]([C][C]3C([C]=C4[C]2[C][C]C5([C])[C]([C][C]C45[O])C([C])([C]6[C](C([C])(C([C])([C])[C][C]c([c][c])[c])[O])O6)[O])=O)[O];608.3948:[C]1[C][C][C]([C]1)C23[C][C][C]([C][C]3C([C]=C4[C]2[C][C]C5([C])[C]([C][C]C45[O])C([C])([C]6[C](C([C])(C([C])([C])[C][C]c([c][c])[c])[O])O6)[O])=O)[O];609.3947:[C]([C])[C]C([C]1[C][C]C2(C3=[C]C([C]4[C][C]([C][C][C]4[C]3[C][C]C12[C])[O])=O)[O])([C]5[C](C([C])(C([C])([C])[C][C]c6[c][c]nc([c]6)=[N+])[O])O5)[O];663.4524:[C]1[C][C][C]([C]1)C23[C][C][C]([C][C]3C([C]=C4[C]2[C][C]C5([C])[C]([C][C]C45[O])C([C][C])([C]6[C](C([C])(C([C])([C])[C][C]c7[c][c]nc([c]7)=[N+])[O])O6)[O])=O)[O];664.4557:[C]1[C][C][C]([C]1)C23[C][C][C]([C][C]3C([C]=C4[C]2[C][C]C5([C])[C]([C][C]C45[O])C([C][C])([C]6[C](C([C])(C([C])([C])[C][C]c7[c][c]nc([c]7)=[N+])[O])O6)[O])=O)[O];665.4589:[C]1[C][C][C]([C]1)C23[C][C][C]([C][C]3C([C]=C4[C]2[C][C]C5([C])[C]([C][C]C45[O])C([C][C])([C]6[C](C([C])(C([C])([C])[C][C]c7[c][c]nc([c]7)=[N+])[O])O6)[O])=O)[O];666.4598:[C]1[C][C][C]([C]1)C23[C][C][C]([C][C]3C([C]=C4[C]2[C][C]C5([C])[C]([C][C]C45[O])C([C][C])([C]6[C](C([C])(C([C])([C])[C][C]c7[c][c]nc([c]7)=[N+])[O])O6)[O])=O)[O] 679.4680641560901 CNP0134823 C41H63N2O6+ 57.0699:[C4H8]+H+;71.0858:[C5H9+H]+H+;95.0853:[C7H11]+;109.1002:[C7H9N+H]+H+;147.1165:[C11H16-H]+;321.2107:[C18H30N2O3-H]+;552.3319:[C34H50O6-2H]+;607.3903:[C38H55O6]+;608.3948:[C38H55O6]+H+;609.3947:[C36H54N2O6-H]+;663.4524:[C40H60N2O6-H]+;664.4557:[C40H60N2O6]+;665.4589:[C40H60N2O6]+H+;666.4598:[C40H60N2O6+H]+H+ UHFFFAOYSA QWMKLMZUTJUCIA 398.09250302944633 57.0699_6.6;71.0858_3.3;95.0853_4.3;109.1002_5.1;147.1165_7.8;321.2107_3.6;552.3319_133.2;607.3903_74.1;608.3948_34.1;609.3947_9.2;663.4524_491.2;664.4557_274.7;665.4589_44.1;666.4598_3.8 14 34 1447 1447_CNP0134823 0.803783428116883 1.0 InChI=1S/C34H48O13/c1-17-28(46-19(3)37)29(42-5)27(39)30(44-17)47-21-6-9-32(16-35)26-23(7-10-33(32,40)13-21)34(41)11-8-22(20-12-25(38)43-15-20)31(34,4)14-24(26)45-18(2)36/h12,16-17,21-24,26-30,39-41H,6-11,13-15H2,1-5H3/t17?,21-,22+,23?,24+,26?,27?,28?,29?,30?,31+,32-,33-,34-/m0/s1 CCMSLIB00004706026 JJSVXWKQLGHFES 1451 1451_CCMSLIB00004706026 1.0 1.0 InChI=1S/C12H9N3O/c1-8-11(9-2-4-14-5-3-9)6-10(7-13)12(16)15-8/h2-6H,1H3,(H,15,16) 2449.0;1785.0;348.0;348.0;448.0;460.0;2449.0;448.0;1573.0;1672.0;2648.0;1773.0;1772.0;1224.0;2115.0;808.0;708.0;708.0;808.0 2 77.0382:[c]([C])[c]-c([c])[c];79.0209:c([c])(C#N)[c][n];91.0537:[c]([C])c([c])-c([c])[c];105.0447:c([C])([c][c][c]C#N)[n];114.034:[c]1[c]c([c][c]n1)-[c][c][c];136.0751:c([C])(c([c])-c([c])[c])n[c][O];140.0494:[c]1[c]c([c][c]n1)-c([c][c])[c][C];141.0007:[c]([c])-c1[c]c(C#N)c(n[c]1)[O];141.0523:[c]1[c]c([c][c]n1)-[c][c][c]C#N;154.0743:[c]1[c]c([c][c]n1)-c([c][c][C])[c][C];166.0527:[c]1[c]c([c][c]n1)-c2[c][c][c]nc2[C];167.06:[c]1[c]c([c][c]n1)-c2[c][c][c]nc2[C];168.0603:[c]1[c]c([c][c]n1)-c2[c][c][c]nc2[C];169.0761:[c]1[c]c([c][c]n1)-c2[c][c][c]nc2[C];185.0705:[c]1[c]c([c][c]n1)-c2[c][c]c(nc2[C])[O];186.0745:[c]1[c]c([c][c]n1)-c2[c][c]c(nc2[C])[O];187.0755:[c]1[c]c([c][c]n1)-c2[c][c]c(nc2[C])[O];192.0675:[c]1[c]c([c][c]n1)-c2[c]c(C#N)[c]nc2[C];195.0547:[c]1[c]c([c][c]n1)-c2[c]c(C#N)c(n[c]2)[O] 211.074561908 CNP0158781 C12H9N3O 77.0382:[C6H5]+;79.0209:[C4N2+2H]+H+;91.0537:[C7H6]+H+;105.0447:[C6H4N2]+H+;114.034:[C8H5N-H]+;136.0751:[C8H7NO+2H]+H+;140.0494:[C10H8N-2H]+;141.0007:[C8H3N2O-2H]+;141.0523:[C9H5N2]+;154.0743:[C11H8N]+;166.0527:[C11H7N2-H]+;167.06:[C11H7N2]+;168.0603:[C11H7N2]+H+;169.0761:[C11H7N2+H]+H+;185.0705:[C11H9N2O]+;186.0745:[C11H9N2O]+H+;187.0755:[C11H9N2O+H]+H+;192.0675:[C12H7N3-H]+;195.0547:[C11H6N3O-H]+ UHFFFAOYSA PZRHRDRVRGEVNW 603.8280260395738 77.0382_28.2;79.0209_56.5;91.0537_86.9;105.0447_104.2;114.034_47.8;136.0751_60.8;140.0494_999.0;141.0007_86.9;141.0523_91.2;154.0743_33.0;166.0527_104.2;167.06_369.2;168.0603_26.1;169.0761_43.4;185.0705_999.0;186.0745_117.3;187.0755_21.3;192.0675_24.8;195.0547_65.2 19 41 593 593_CNP0158781 0.9296196296686494 0.9067062121023556 InChI=1S/C12H9N3O/c13-12(16)11-10-8(5-6-14-11)7-3-1-2-4-9(7)15-10/h1-6,15H,(H2,13,16) 1225.0;2067.0;1224.0;1224.0;1324.0;2548.0;305.0;1968.0;2450.0;1324.0;2450.0;2549.0;1325.0;1629.0;1225.0;1574.0;1324.0;448.0;348.0;348.0;448.0 2 77.0382:[c]1[c][c][c][c][c]1;79.0209:[c]([c])n[c][C][N];91.0537:[c]([c][c][c][c][c])[c];105.0447:[c]1[c][c][c]c([C][N])n1;113.0384:[c]1[c][c]c(c([c])[c])[c][c]1;114.034:[c]1[c][c]c2[c][c]nc2[c]1;115.0543:[c]([c])c([c][c][c])[c][c][c];136.0751:[c]([c])[c][c]n[c][c]C([N])=O;140.0494:[c]1[c][c]c2c([c][c])[c]nc2[c]1;141.0007:[c]1[c]c2[c][c]nc2c([C]=O)n1;141.0523:[c]1[c][c]c2c([c][c])[c]nc2[c]1;154.0743:[c]1[c][c]c2c([c][c])c([c])nc2[c]1;158.0281:[c]1[c]c2[c][c]nc2c(C([N])=O)n1;166.0527:[c]1[c][c]c2c3[c][c]n[c]c3nc2[c]1;167.06:[c]1[c][c]c2c3[c][c]n[c]c3nc2[c]1;168.0603:[c]1[c][c]c2c3[c][c]n[c]c3nc2[c]1;169.0761:[c]1[c][c]c2c3[c][c]n[c]c3nc2[c]1;185.0705:[c]([c])c1[c]c2[c][c]nc(c2n1)C([N])=O;186.0745:[c]([c])c1[c]c2[c][c]nc(c2n1)C([N])=O;187.0755:[c]([c])c1[c]c2[c][c]nc(c2n1)C([N])=O;195.0547:[c]1[c][c]c2c3[c][c]nc(c3nc2[c]1)[C]=O 211.074561908 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1772.0;1224.0;1224.0;1324.0;484.0;484.0;1572.0;448.0;1584.0;908.0;1572.0;1772.0;1784.0;360.0;1672.0;1584.0;1772.0;796.0;1672.0;708.0;708.0;808.0;908.0 2 79.0209:[c][c]c([c])O[C];95.0491:[c][c]c([c])O[C][C];97.007:c([c])(c([c])F)[C]=O;113.0384:[c]1[c]c([c]c([c]1)F)[O];115.0543:[C]([C])[C]O[c][c][c]F;117.0701:[C]([C])[C]O[c][c][c]F;138.9915:[c]([c]c(c([c])C(=O)[O-])F)[O];139.0159:[c]1[c][c][c]c(c1C(=O)[O-])F;140.0494:[c]([c][c]O[C][C])[c]C(=O)[O-];141.0007:[c]([c]c(c([c])C(=O)[O-])F)[O];141.0523:[c]([c][c]O[C][C])[c]C(=O)[O-];154.0743:[C]([C])[C]Oc1[c][c][c]c([c]1)F;158.0281:[C]([C])O[c][c]c([c]C(=O)[O-])F;166.0527:[c]1[c]c([c]c(c1[C]=O)F)O[C][C];167.06:[c]1[c]c([c]c(c1[C]=O)F)O[C][C];168.0603:[c]1[c]c([c]c(c1[C]=O)F)O[C][C];169.0761:[c]1[c]c([c]c(c1[C]=O)F)O[C][C];185.0705:[C]([C])[C][C]O[c][c]c([c]C(=O)[O-])F;186.0745:[C]([C])[C][C]O[c][c]c([c]C(=O)[O-])F;187.0755:[C]([C])[C][C]O[c][c]c([c]C(=O)[O-])F;192.0675:[C]([C])[C][C]Oc1[c][c]c([c][c]1)C(=O)[O-];193.0764:[C]([C])[C][C]Oc1[c][c]c([c][c]1)C(=O)[O-];195.0547:[C]([C])[C]Oc1[c][c]c(c([c]1)F)C(=O)[O-] 211.07759604391 CNP0055824 C11H12FO3- 79.0209:[C5H5O-2H]+;95.0491:[C6H7O]+;97.007:[C5H2FO]+;113.0384:[C6H3FO+2H]+H+;115.0543:[C6H7FO]+H+;117.0701:[C6H7FO+2H]+H+;138.9915:[C6H2FO3-2H]+;139.0159:[C7H3FO2]+H+;140.0494:[C7H6O3+H]+H+;141.0007:[C6H2FO3]+;141.0523:[C7H6O3+2H]+H+;154.0743:[C9H9FO+H]+H+;158.0281:[C7H5FO3+H]+H+;166.0527:[C9H7FO2]+;167.06:[C9H7FO2]+H+;168.0603:[C9H7FO2+H]+H+;169.0761:[C9H7FO2+2H]+H+;185.0705:[C9H10FO3]+;186.0745:[C9H10FO3]+H+;187.0755:[C9H10FO3+H]+H+;192.0675:[C11H12O3]+;193.0764:[C11H12O3]+H+;195.0547:[C10H9FO3-H]+ UHFFFAOYSA FDDUDQLEOGNYIT 543.7751155726903 79.0209_56.5;95.0491_56.5;97.007_25.2;113.0384_99.9;115.0543_60.8;117.0701_37.4;138.9915_35.6;139.0159_18.7;140.0494_999.0;141.0007_86.9;141.0523_91.2;154.0743_33.0;158.0281_23.9;166.0527_104.2;167.06_369.2;168.0603_26.1;169.0761_43.4;185.0705_999.0;186.0745_117.3;187.0755_21.3;192.0675_24.8;193.0764_41.3;195.0547_65.2 23 41 593 593_CNP0055824 0.8337060724071447 0.8038592350998556 InChI=1S/C12H9N3O/c1-16-10-6-9(8-13)15-12(7-10)11-4-2-3-5-14-11/h2-7H,1H3 1672.0;348.0;348.0;448.0;2215.0;460.0;1225.0;1585.0;1773.0;1684.0;1785.0;1585.0;1325.0;1250.0;1324.0;1224.0 2 79.0209:[c](C#N)n[c][c];95.0491:[c]([c]c([c])O[C])[C];105.0447:[c]1[c][c]c(-[c][n])n[c]1;114.034:[c]1[c][c]c(-[c][c][c])n[c]1;136.0751:[c]1[c]c([c]c(-[c][n])n1)O[C];139.0159:c1([c][c][c]c(-[c]n[c])n1)C#N;141.0007:c1([c]c([c]c(-[c][c])n1)[O])C#N;141.0523:[c]1[c][c]c(-c([c][c][c])[n])n[c]1;158.0281:c1([c]c([c]c(-[c][n])n1)O[C])C#N;166.0527:[c]1[c][c]c(-c2[c][c][c]c([C])n2)n[c]1;167.06:[c]1[c][c]c(-c([c])nc([c])C#N)n[c]1;168.0603:[c]1[c][c]c(-c([c])nc([c])C#N)n[c]1;185.0705:[c]1[c][c]c(-c2[c]c([c][c]n2)O[C])n[c]1;186.0745:[c]1[c][c]c(-c2[c]c([c][c]n2)O[C])n[c]1;187.0755:[c]1[c][c]c(-c2[c]c([c][c]n2)O[C])n[c]1;195.0547:[c]1[c][c]c(-c2[c]c([c]c(C#N)n2)[O])n[c]1 211.074561908 CNP0310828 C12H9N3O 79.0209:[C4HN2+H]+H+;95.0491:[C6H5O+H]+H+;105.0447:[C6H4N2]+H+;114.034:[C8H4N]+;136.0751:[C7H5N2O+2H]+H+;139.0159:[C8H2N3-H]+;141.0007:[C8H3N2O-2H]+;141.0523:[C9H5N2]+;158.0281:[C8H5N3O-H]+;166.0527:[C11H5N2]+H+;167.06:[C10H6N3-H]+;168.0603:[C10H6N3]+;185.0705:[C11H9N2O]+;186.0745:[C11H9N2O]+H+;187.0755:[C11H9N2O+H]+H+;195.0547:[C11H6N3O-H]+ UHFFFAOYSA UEBDZDZLEVYUEC 485.3927351440275 79.0209_56.5;95.0491_56.5;105.0447_104.2;114.034_47.8;136.0751_60.8;139.0159_18.7;141.0007_86.9;141.0523_91.2;158.0281_23.9;166.0527_104.2;167.06_369.2;168.0603_26.1;185.0705_999.0;186.0745_117.3;187.0755_21.3;195.0547_65.2 16 41 593 593_CNP0310828 0.8300611843746266 0.7414100457269439 InChI=1S/C12H9N3O/c13-10-2-4-15-7-9-6-14-3-1-8(9)5-11(15)12(10)16/h1-6,13H,7H2 2186.0;1877.0;653.0;653.0;753.0;1756.0;713.0;1396.0;2120.0;796.0;2122.0;1496.0;1509.0;1409.0;1309.0;1309.0 2 77.0382:[c][c]c([C])[c][c];79.0209:[c]([c])[C]=[C][C]=O;95.0491:[C](=[C][C]=[N])N([C])[C];105.0447:[C]1=[C]C([C]C(=[C])[N]1)=[N];114.034:[C](=[C])N1[C][c]c([c])[C]=[C]1;136.0751:[C]1=[C]C(C(C(=[C])N1[C])=O)=[N];140.0494:[c][c]c1[C]=[C]N([C]=[C])[C]c1[c];141.0523:[c]1[c]c2[C]=C([C])[N][C]c2[c]n1;166.0527:[c]1[c]c2[C]=[C]N([C]=[C][C])[C]c2[c]n1;167.06:[c]1[c]c2[C]=[C]N([C]=[C][C])[C]c2[c]n1;168.0603:[c]1[c]c2[C]=[C]N([C]=[C][C])[C]c2[c]n1;169.0761:[c]1[c]c2[C]=[C]N([C]=[C][C])[C]c2[c]n1;185.0705:[c]1[c]c2[C]=C(C([C]=[N])=O)[N][C]c2[c]n1;186.0745:[c]1[c]c2[C]=C(C([C]=[N])=O)[N][C]c2[c]n1;187.0755:[c]1[c]c2[C]=C(C([C]=[N])=O)[N][C]c2[c]n1;195.0547:[c]1[c]c2[C]=C3C([C][C]=[C]N3[C]c2[c]n1)=O 211.074561908 CNP0121127 C12H9N3O 77.0382:[C6H4]+H+;79.0209:[C5H2O]+H+;95.0491:[C5H5N2+H]+H+;105.0447:[C6H4N2]+H+;114.034:[C8H6N-2H]+;136.0751:[C7H6N2O+H]+H+;140.0494:[C10H8N-2H]+;141.0523:[C9H6N2-H]+;166.0527:[C11H8N2-2H]+;167.06:[C11H8N2-H]+;168.0603:[C11H8N2]+;169.0761:[C11H8N2]+H+;185.0705:[C10H7N3O]+;186.0745:[C10H7N3O]+H+;187.0755:[C10H7N3O+H]+H+;195.0547:[C12H8N2O-H]+ UHFFFAOYSA DDWMFMQUKUTZLG 447.68416439721074 77.0382_28.2;79.0209_56.5;95.0491_56.5;105.0447_104.2;114.034_47.8;136.0751_60.8;140.0494_999.0;141.0523_91.2;166.0527_104.2;167.06_369.2;168.0603_26.1;169.0761_43.4;185.0705_999.0;186.0745_117.3;187.0755_21.3;195.0547_65.2 16 41 593 593_CNP0121127 0.7725836875747693 0.6752370949170837 InChI=1S/C12H9N3O/c16-9-1-2-12-10(3-9)11(6-15-12)8-4-13-7-14-5-8/h1-7,15-16H 1785.0;348.0;1224.0;1224.0;1324.0;460.0;1326.0;1225.0;708.0;1585.0;1685.0;1686.0;1585.0;1584.0;1324.0;1785.0 2 77.0382:[c]1[c][c][c][c][c]1;79.0209:[c]1[c]n[c]n[c]1;105.0447:c1([c]n[c]n[c]1)-[c][c];114.034:[c]1[c][c][c]c2[c][c]nc12;140.0494:[c]1[c][c][c]c2c([c]nc12)-[c][c];141.0523:[c]1[c][c][c]c2c([c]nc12)-[c][c];154.0743:[c]1[c][c][c]c2c([c]nc12)-c([c])[c];166.0527:[c]1[c][c][c]c2c([c]nc12)-[c][c]n[c];167.06:c1([c]n[c]n[c]1)-c2[c]n[c]c2[c][c];168.0603:c1([c]n[c]n[c]1)-c2[c]nc([c])c2[c];169.0761:[c]1[c][c][c]c2c([c]nc12)-[c][c]n[c];185.0705:c1([c]n[c]n[c]1)-c2[c]n[c]c2[c][c][O];186.0745:c1([c]n[c]n[c]1)-c2[c]n[c]c2[c][c][O];187.0755:c1([c]n[c]n[c]1)-c2[c]n[c]c2[c][c][O];192.0675:[c]1[c][c][c]c2c([c]nc12)-c3[c]n[c]n[c]3;195.0547:[c]1[c]c([c]c(c([c])-c2[c]n[c]n[c]2)[c]1)[O] 211.074561908 CNP0196516 C12H9N3O 77.0382:[C6H2+2H]+H+;79.0209:[C4H3N2]+;105.0447:[C6H4N2]+H+;114.034:[C8H4N]+;140.0494:[C10H5N]+H+;141.0523:[C10H5N+H]+H+;154.0743:[C11H6N+H]+H+;166.0527:[C11H6N2]+;167.06:[C10H5N3]+;168.0603:[C10H7N3-H]+;169.0761:[C11H6N2+2H]+H+;185.0705:[C10H7N3O]+;186.0745:[C10H7N3O]+H+;187.0755:[C10H7N3O+H]+H+;192.0675:[C12H7N3-H]+;195.0547:[C12H8N2O-H]+ UHFFFAOYSA IRHRRSCRAKUOPL 407.72708213247904 77.0382_28.2;79.0209_56.5;105.0447_104.2;114.034_47.8;140.0494_999.0;141.0523_91.2;154.0743_33.0;166.0527_104.2;167.06_369.2;168.0603_26.1;169.0761_43.4;185.0705_999.0;186.0745_117.3;187.0755_21.3;192.0675_24.8;195.0547_65.2 16 41 593 593_CNP0196516 0.8397618135532433 0.6180460613147079 InChI=1S/C9H12N2O4/c1-10-5-6(3-4-7(12)13)8(14)11(2)9(10)15/h5H,3-4H2,1-2H3,(H,12,13)/p-1 1101.0;1158.0;1422.0;1158.0;753.0;653.0;653.0;1191.0;915.0;348.0;917.0;348.0;970.0;970.0;915.0;1170.0 2 70.0641:[c]([C])[c]n[C];79.0209:[C][C]c([c])c=O;97.007:[n]c(n([C])c=O)=O;113.0384:n([C])c(n([C])c=O)=O;114.034:n([C])c(n([C])c=O)=O;115.0543:n([C])c(n([C])c=O)=O;136.0751:c1([C])[c]n([C])c(n([C])[c]1)=O;139.0159:[C]([C]c([c][n])c=O)C(=O)[O-];140.0494:[c]1[c]n([C])c(n([C])c1=O)=O;141.0523:[C]([C][c]c(n[C])=O)C(=O)[O-];154.0743:c1([C])[c]n([C])c(n([C])c1=O)=O;166.0527:[C]([C]c([c])c(n([C])c=O)=O)[C]=O;167.06:[C]([C]c([c])c(n([C])c=O)=O)[C]=O;168.0603:[C]([C]c([c][n])c(n[C])=O)C(=O)[O-];169.0761:[C]([C]c([c])c(n([C])c=O)=O)[C]=O;186.0745:[C]([C][c]c(n([C])c([n])=O)=O)C(=O)[O-] 211.07243041191 CNP0124448 C9H11N2O4- 70.0641:[C4H6N+H]+H+;79.0209:[C5H5O-2H]+;97.007:[C3H3N2O2-2H]+;113.0384:[C4H6N2O2-H]+;114.034:[C4H6N2O2]+;115.0543:[C4H6N2O2]+H+;136.0751:[C7H9N2O-H]+;139.0159:[C6H5NO3]+;140.0494:[C6H7N2O2]+H+;141.0523:[C6H7NO3]+;154.0743:[C7H9N2O2]+H+;166.0527:[C8H8NO3]+;167.06:[C8H8NO3]+H+;168.0603:[C7H8N2O3]+;169.0761:[C8H8NO3+2H]+H+;186.0745:[C7H7N2O4+2H]+H+ UHFFFAOYSA XYJRQHMQDZUDPF 373.1935332051935 70.0641_47.8;79.0209_56.5;97.007_25.2;113.0384_99.9;114.034_47.8;115.0543_60.8;136.0751_60.8;139.0159_18.7;140.0494_999.0;141.0523_91.2;154.0743_33.0;166.0527_104.2;167.06_369.2;168.0603_26.1;169.0761_43.4;186.0745_117.3 16 41 593 593_CNP0124448 0.7110065040766442 0.6175198797092872 InChI=1S/C14H12O2/c1-10(15)8-14(16)13-7-6-11-4-2-3-5-12(11)9-13/h2-9,15H,1H3/p-1 1224.0;1572.0;1224.0;1224.0;1324.0;1324.0;1684.0;448.0;1672.0;1672.0;1224.0;1324.0;1455.0;1324.0;712.0;612.0;612.0 2 77.0382:[c]1[c][c][c][c][c]1;79.0209:[c]([c])c([c])[C]=O;91.0537:[c]1[c][c]c([c])[c][c]1;95.0491:[C]([C])=[C]C([c][c])=O;105.0447:[c]1[c][c][c][c]c1[C]=O;113.0384:[c]([c])c1[c][c][c][c]c1[c];115.0543:[c]1[c][c]c([c][c])c([c]1)[c];117.0701:[c]1[c][c]c([c][c])c([c]1)[c];154.0743:[c]1[c][c]c2[c][c]c([c]c2[c]1)[C][C];158.0281:[c]1[c][c][c][c]c1C([C]=C([C])[O-])=O;167.06:[c]1[c][c]c2[c][c]c([c]c2[c]1)C([C])=O;168.0603:[c]1[c][c]c2[c][c]c([c]c2[c]1)C([C])=O;169.0761:[c]1[c][c]c2[c][c]c([c]c2[c]1)C([C])=O;185.0705:[c]([c])c1[c]c([c][c][c]1)C([C]=C([C])[O-])=O;186.0745:[c]([c])c1[c]c([c][c][c]1)C([C]=C([C])[O-])=O;187.0755:[c]([c])c1[c]c([c][c][c]1)C([C]=C([C])[O-])=O;195.0547:[c]1[c][c]c2[c][c]c([c]c2[c]1)C([C]=[C][O-])=O 211.07645317191 CNP0279229 C14H11O2- 77.0382:[C6H4]+H+;79.0209:[C5H3O]+;91.0537:[C7H5+H]+H+;95.0491:[C6H5O+H]+H+;105.0447:[C7H3O+H]+H+;113.0384:[C9H6-H]+;115.0543:[C9H7]+;117.0701:[C9H7+H]+H+;154.0743:[C12H8+H]+H+;158.0281:[C10H7O2-H]+;167.06:[C12H8O-H]+;168.0603:[C12H8O]+;169.0761:[C12H8O]+H+;185.0705:[C12H9O2]+;186.0745:[C12H9O2]+H+;187.0755:[C12H9O2+H]+H+;195.0547:[C13H8O2-H]+ UHFFFAOYSA RPXMDPFQHCCMND 372.875810005054 77.0382_28.2;79.0209_56.5;91.0537_86.9;95.0491_56.5;105.0447_104.2;113.0384_99.9;115.0543_60.8;117.0701_37.4;154.0743_33.0;158.0281_23.9;167.06_369.2;168.0603_26.1;169.0761_43.4;185.0705_999.0;186.0745_117.3;187.0755_21.3;195.0547_65.2 17 41 593 593_CNP0279229 0.7176679767969979 0.617386434162887 InChI=1S/C14H12O2/c1-10-2-4-11(5-3-10)12-6-8-13(9-7-12)14(15)16/h2-9H,1H3,(H,15,16)/p-1 696.0;1584.0;1224.0;1224.0;1324.0;348.0;1784.0;448.0;708.0;1672.0;1324.0;1224.0;796.0;1224.0;1784.0;1684.0;1584.0;1584.0 2 77.0382:[c]1[c][c][c][c][c]1;79.0209:[c]([c])c([c])[C]=O;91.0537:[c]1[c]c([C])[c][c][c]1;95.0491:[c]([c])c([c][c])[C]=O;105.0447:[c]1[c][c][c][c]c1[C]=O;113.0384:[c]1[c][c][c][c]c1-[c][c][c];115.0543:[c]1[c]c([C])[c][c]c1-[c][c];117.0701:[c]1[c]c([C])[c][c]c1-[c][c];154.0743:[c]1[c][c][c][c]c1-c2[c][c][c][c][c]2;158.0281:[c]1[c]c([c][c]c1C([O-])=O)-c([c])[c];166.0527:[c]([c])c([c][c])-c1[c][c]c([c][c]1)[C]=O;167.06:[c]([c])c([c][c])-c1[c][c]c([c][c]1)[C]=O;168.0603:[c]([c])c([c][c])-c1[c][c]c([c][c]1)[C]=O;169.0761:[c]([c])c([c][c])-c1[c][c]c([c][c]1)[C]=O;185.0705:[c]([c])c([c][c])-c1[c][c]c([c][c]1)C([O-])=O;186.0745:[c]([c][c][C])[c]-c1[c][c]c([c][c]1)C([O-])=O;187.0755:[c]([c][c][C])[c]-c1[c][c]c([c][c]1)C([O-])=O;195.0547:[c]1[c][c][c][c]c1-c2[c][c]c([c][c]2)C([O-])=O 211.07645317191 CNP0055004 C14H11O2- 77.0382:[C6H4]+H+;79.0209:[C5H3O]+;91.0537:[C7H7]+;95.0491:[C6H4O+2H]+H+;105.0447:[C7H4O]+H+;113.0384:[C9H6-H]+;115.0543:[C9H8-H]+;117.0701:[C9H8]+H+;154.0743:[C12H8+H]+H+;158.0281:[C10H6O2]+;166.0527:[C12H8O-2H]+;167.06:[C12H8O-H]+;168.0603:[C12H8O]+;169.0761:[C12H8O]+H+;185.0705:[C12H8O2]+H+;186.0745:[C12H9O2]+H+;187.0755:[C12H9O2+H]+H+;195.0547:[C13H8O2-H]+ UHFFFAOYSA RZOCCLOTCXINRG 372.79523184418736 77.0382_28.2;79.0209_56.5;91.0537_86.9;95.0491_56.5;105.0447_104.2;113.0384_99.9;115.0543_60.8;117.0701_37.4;154.0743_33.0;158.0281_23.9;166.0527_104.2;167.06_369.2;168.0603_26.1;169.0761_43.4;185.0705_999.0;186.0745_117.3;187.0755_21.3;195.0547_65.2 18 41 593 593_CNP0055004 0.7253935377520988 0.617386434162887 InChI=1S/C14H12O2/c1-10-6-8-11(9-7-10)12-4-2-3-5-13(12)14(15)16/h2-9H,1H3,(H,15,16)/p-1 696.0;1584.0;1224.0;1224.0;1324.0;348.0;1784.0;448.0;708.0;1672.0;1324.0;1224.0;796.0;1224.0;1784.0;1684.0;1584.0;1584.0 2 77.0382:[c]1[c][c][c][c][c]1;79.0209:[c]([c])[c][c][C]=O;91.0537:[c]1[c]c([C])[c][c][c]1;95.0491:[c]([c][c])[c][c][C]=O;105.0447:[c]1[c][c][c]c([c]1)[C]=O;113.0384:[c]([c])[c]-c1[c][c][c][c][c]1;115.0543:[c]1[c]c([C])[c][c]c1-[c][c];117.0701:[c]1[c]c([C])[c][c]c1-[c][c];154.0743:[c]1[c][c]c(-c2[c][c][c][c][c]2)[c][c]1;158.0281:[c]1[c][c]c(-c([c])[c])c([c]1)C(=O)[O-];166.0527:[c]1[c][c]c(-c([c][c])[c][c])c([c]1)[C]=O;167.06:[c]1[c][c]c(-c([c][c])[c][c])c([c]1)[C]=O;168.0603:[c]1[c][c]c(-c([c][c])[c][c])c([c]1)[C]=O;169.0761:[c]([c])c([c]-c1[c][c]c([C])[c][c]1)[C]=O;185.0705:[c]([c])c([c]-c1[c][c]c([C])[c][c]1)C(=O)[O-];186.0745:[c]([c])c([c]-c1[c][c]c([C])[c][c]1)C(=O)[O-];187.0755:[c]([c])c([c]-c1[c][c]c([C])[c][c]1)C(=O)[O-];195.0547:[c]1[c][c]c(-c2[c][c][c][c][c]2)c([c]1)C(=O)[O-] 211.07645317191 CNP0329981 C14H11O2- 77.0382:[C6H4]+H+;79.0209:[C5H3O]+;91.0537:[C7H7]+;95.0491:[C6H4O+2H]+H+;105.0447:[C7H4O]+H+;113.0384:[C9H6-H]+;115.0543:[C9H8-H]+;117.0701:[C9H8]+H+;154.0743:[C12H8+H]+H+;158.0281:[C10H6O2]+;166.0527:[C12H8O-2H]+;167.06:[C12H8O-H]+;168.0603:[C12H8O]+;169.0761:[C12H9O]+;185.0705:[C12H9O2]+;186.0745:[C12H9O2]+H+;187.0755:[C12H9O2+H]+H+;195.0547:[C13H8O2-H]+ UHFFFAOYSA ZSTUEICKYWFYIC 372.79523184418736 77.0382_28.2;79.0209_56.5;91.0537_86.9;95.0491_56.5;105.0447_104.2;113.0384_99.9;115.0543_60.8;117.0701_37.4;154.0743_33.0;158.0281_23.9;166.0527_104.2;167.06_369.2;168.0603_26.1;169.0761_43.4;185.0705_999.0;186.0745_117.3;187.0755_21.3;195.0547_65.2 18 41 593 593_CNP0329981 0.728483484274906 0.6065636728633691 InChI=1S/C12H9N3O/c13-7-4-5-8-10(6-7)15-12-9(14-8)2-1-3-11(12)16/h1-6,16H,13H2 1631.0;2448.0;1224.0;1224.0;1324.0;460.0;2549.0;305.0;1226.0;2548.0;1629.0;2548.0;1529.0;1584.0;1324.0;2450.0 2 77.0382:[c]1[c][c][c][c][c]1;79.0209:[c]([c][c]n[c])[N];95.0491:[c][c]c([c][c][n])[N];105.0447:[c]1[c]c([c]c([c]1)[n])[N];136.0751:[c]([c])c([c]n[c][c][c][N])[O];141.0523:[c]1[c][c][c]c2c1nc([c])[c]n2;158.0281:[c]([c]c1c([c])n[c]c([c][O])n1)[N];166.0527:[c]([c][c])c1[c]nc2[c][c][c][c]c2n1;167.06:[c]1[c]c([c]c2c1nc([c])c([c])n2)[N];168.0603:[c]([c])c1[c]nc2[c]c([c][c]c2n1)[N];169.0761:[c]([c][c])[c][c]nc1[c]c([c][c][c]1)[N];185.0705:[c]1[c]c([c]c2c1nc([c])c([c][O])n2)[N];186.0745:[c]1[c]c([c]c2c1nc([c])c([c][O])n2)[N];187.0755:[c]1[c]c([c]c2c1nc([c])c([c][O])n2)[N];192.0675:[c]1[c][c][c]c2c1nc3[c][c]c([c]c3n2)[N];195.0547:[c]1[c][c]c(c2c1nc3[c][c][c][c]c3n2)[O] 211.074561908 CNP0354975 C12H9N3O 77.0382:[C6H3+H]+H+;79.0209:[C4H3N2]+;95.0491:[C5H5N2+H]+H+;105.0447:[C6H5N2]+;136.0751:[C7H6N2O+H]+H+;141.0523:[C9H3N2+H]+H+;158.0281:[C8H5N3O-H]+;166.0527:[C11H5N2]+H+;167.06:[C10H5N3]+;168.0603:[C10H7N3-H]+;169.0761:[C11H8N2]+H+;185.0705:[C10H7N3O]+;186.0745:[C10H7N3O]+H+;187.0755:[C10H7N3O+H]+H+;192.0675:[C12H7N3-H]+;195.0547:[C12H6N2O]+H+ UHFFFAOYSA UGHMMOVTJJZYMM 366.260145252402 77.0382_28.2;79.0209_56.5;95.0491_56.5;105.0447_104.2;136.0751_60.8;141.0523_91.2;158.0281_23.9;166.0527_104.2;167.06_369.2;168.0603_26.1;169.0761_43.4;185.0705_999.0;186.0745_117.3;187.0755_21.3;192.0675_24.8;195.0547_65.2 16 41 593 593_CNP0354975 0.7221819215902545 0.5955954504432931 InChI=1S/C12H9N3O/c13-7-1-3-9-11(5-7)14-10-4-2-8(16)6-12(10)15-9/h1-6,16H,13H2 1631.0;2448.0;1224.0;1224.0;1324.0;460.0;2549.0;305.0;1226.0;2548.0;1629.0;1529.0;1584.0;1324.0;2450.0 2 77.0382:[c]1[c][c][c][c][c]1;79.0209:[c]([c][c]n[c])[N];95.0491:[c][c]c([c][c][n])[N];105.0447:[c]1[c]c([c]c([c]1)[n])[N];136.0751:[c]([c][c][O])[c]n[c][c][c][N];141.0523:[c]1[c][c][c]c2c1n[c]c([c])n2;166.0527:[c]1[c][c][c]c2c1nc([c])c([c][c])n2;167.06:[c]1[c][c][c]c2c1nc([c][c][N])[c]n2;168.0603:[c]1[c]c([c]c2c1nc([c])c([c])n2)[N];169.0761:[c]1[c]c([c][c]c1nc([c])[c][c][c])[N];185.0705:[c]1[c]c([c]c2c1nc([c][c][N])[c]n2)[O];186.0745:[c]1[c]c([c]c2c1nc([c][c][N])[c]n2)[O];187.0755:[c]1[c]c([c]c2c1nc([c][c][N])[c]n2)[O];192.0675:[c]1[c]c([c]c2c1nc3[c][c][c][c]c3n2)[N];195.0547:[c]1[c][c][c]c2c1nc3[c]c([c][c]c3n2)[O] 211.074561908 CNP0374177 C12H9N3O 77.0382:[C6H3+H]+H+;79.0209:[C4H3N2]+;95.0491:[C5H5N2+H]+H+;105.0447:[C6H5N2]+;136.0751:[C7H6N2O+H]+H+;141.0523:[C9H3N2+H]+H+;166.0527:[C11H5N2]+H+;167.06:[C10H5N3]+;168.0603:[C10H7N3-H]+;169.0761:[C11H8N2]+H+;185.0705:[C10H7N3O]+;186.0745:[C10H7N3O]+H+;187.0755:[C10H7N3O+H]+H+;192.0675:[C12H7N3-H]+;195.0547:[C12H6N2O]+H+ UHFFFAOYSA KIUYYEJZZWKSLH 359.6372251593245 77.0382_28.2;79.0209_56.5;95.0491_56.5;105.0447_104.2;136.0751_60.8;141.0523_91.2;166.0527_104.2;167.06_369.2;168.0603_26.1;169.0761_43.4;185.0705_999.0;186.0745_117.3;187.0755_21.3;192.0675_24.8;195.0547_65.2 15 41 593 593_CNP0374177 0.7171439090864808 0.5115769608584649 InChI=1S/C14H12O2/c15-14(16)13-9-5-4-8-12(13)10-11-6-2-1-3-7-11/h1-9H,10H2,(H,15,16)/p-1 348.0;1584.0;1224.0;1224.0;1324.0;348.0;1784.0;708.0;1772.0;1324.0;1224.0;1324.0;1324.0;1784.0;1684.0;1584.0 2 77.0382:[c]1[c][c][c][c][c]1;79.0209:[c]([c])[c][c][C]=O;91.0537:[c]1[c][c][c]c([c]1)[C];95.0491:[c]([c][c])[c][c][C]=O;105.0447:[c]1[c][c][c]c([c]1)[C]=O;113.0384:[c]1[c][c]c([C][c][c])[c][c]1;115.0543:[c]1[c][c][c]c([c]1)[C][c][c];117.0701:[c]1[c][c][c]c([c]1)[C][c][c];154.0743:[c]1[c][c][c]c([c]1)[C][c][c][c][c][c];158.0281:[c]1[c][c]c([C][c][c])c([c]1)C(=O)[O-];167.06:[c]1[c][c]c([C]c([c][c])[c])c([c]1)[C]=O;168.0603:[c]1[c][c]c([C]c([c][c])[c])c([c]1)[C]=O;169.0761:[c]1[c][c]c([C]c([c][c])[c])c([c]1)[C]=O;185.0705:[c]1[c][c]c([C]c([c][c])[c])c([c]1)C(=O)[O-];186.0745:[c]1[c][c]c([C]c([c][c])[c])c([c]1)C(=O)[O-];187.0755:[c]1[c][c]c([C]c([c][c])[c])c([c]1)C(=O)[O-] 211.07645317191 CNP0253653 C14H11O2- 77.0382:[C6H5]+;79.0209:[C5H3O]+;91.0537:[C7H7]+;95.0491:[C6H4O+2H]+H+;105.0447:[C7H4O]+H+;113.0384:[C9H7-2H]+;115.0543:[C9H8-H]+;117.0701:[C9H8]+H+;154.0743:[C12H11-H]+;158.0281:[C10H7O2-H]+;167.06:[C12H9O-2H]+;168.0603:[C12H9O-H]+;169.0761:[C12H9O]+;185.0705:[C12H9O2]+;186.0745:[C12H9O2]+H+;187.0755:[C12H9O2+H]+H+ UHFFFAOYSA FESDHLLVLYZNFY 308.9045064424912 77.0382_28.2;79.0209_56.5;91.0537_86.9;95.0491_56.5;105.0447_104.2;113.0384_99.9;115.0543_60.8;117.0701_37.4;154.0743_33.0;158.0281_23.9;167.06_369.2;168.0603_26.1;169.0761_43.4;185.0705_999.0;186.0745_117.3;187.0755_21.3 16 41 593 593_CNP0253653 0.6698252080484093 0.5109114880752522 InChI=1S/C11H14ClNO/c1-9(2)13(11(14)8-12)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3 1529.0;305.0;1224.0;1224.0;1324.0;448.0;1762.0;843.0;1629.0;1324.0;2167.0;2067.0;1967.0 2 70.0641:[C]([C])([C])[N][c];77.0382:[c]1[c][c][c][c][c]1;114.091:[C]([C])([C])N([c])C([C])=O;136.0751:[c]1[c][c][c]c([c]1)[N]C([C])=O;141.0007:[c]([c])c([c])[N]C([C]Cl)=O;158.0281:[C]([C])([C])N([c][c])C([C]Cl)=O;167.06:[c]([c])c([c])N([C]([C])[C])[C][C]Cl;168.0603:[c]([c])c([c])N([C]([C])[C])[C][C]Cl;169.0761:[c]([c])c([c])N([C]([C])[C])[C][C]Cl;185.0705:[c]([c])c([c])N([C]([C])[C])C([C]Cl)=O;186.0745:[c]([c])c([c])N([C]([C])[C])C([C]Cl)=O;187.0755:[c]([c])c([c])N([C]([C])[C])C([C]Cl)=O;195.0547:[c]1[c][c][c]c([c]1)N([C][C])C([C]Cl)=O 211.076391748 CNP0334543 C11H14ClNO 70.0641:[C4H7N]+H+;77.0382:[C6H5]+;114.091:[C6H9NO+2H]+H+;136.0751:[C8H7NO+2H]+H+;141.0007:[C6H5ClNO-H]+;158.0281:[C7H10ClNO-H]+;167.06:[C9H12ClN-2H]+;168.0603:[C9H12ClN-H]+;169.0761:[C9H12ClN]+;185.0705:[C9H12ClNO]+;186.0745:[C9H12ClNO]+H+;187.0755:[C9H12ClNO+H]+H+;195.0547:[C10H11ClNO-H]+ UHFFFAOYSA MFOUDYKPLGXPGO 308.5026753254208 70.0641_47.8;77.0382_28.2;114.091_33.4;136.0751_60.8;141.0007_86.9;158.0281_23.9;167.06_369.2;168.0603_26.1;169.0761_43.4;185.0705_999.0;186.0745_117.3;187.0755_21.3;195.0547_65.2 13 41 593 593_CNP0334543 0.6607560713414875 0.4641676410596271 InChI=1S/C14H12O2/c15-14(16)13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,13H,(H,15,16)/p-1 348.0;1224.0;1224.0;1324.0;696.0;1772.0;1572.0;1672.0;1572.0;1324.0;1784.0;1684.0;1584.0 2 77.0382:[c]1[c][c][c][c][c]1;91.0537:[c]1[c][c][c]c([c]1)[C];113.0384:[c]1[c][c][c]c([c]1)[C][c][c];115.0543:[c]1[c][c][c]c([c]1)[C][c][c];117.0701:[c]1[c][c][c]c([c]1)[C][c][c];154.0743:[c]1[c][c][c]c([c]1)[C]c([c][c])[c][c];158.0281:[c]1[c][c][c]c([c]1)[C]([c][c])C(=O)[O-];167.06:[c]1[c][c][c]c([c]1)[C](c([c][c])[c])[C]=O;168.0603:[c]1[c][c][c]c([c]1)[C](c([c][c])[c])[C]=O;169.0761:[c]1[c][c][c]c([c]1)[C](c([c][c])[c])[C]=O;185.0705:[c]1[c][c][c]c([c]1)[C](c([c][c])[c])C(=O)[O-];186.0745:[c]1[c][c][c]c([c]1)[C](c([c][c])[c])C(=O)[O-];187.0755:[c]1[c][c][c]c([c]1)[C](c([c][c])[c])C(=O)[O-] 211.07645317191 CNP0259433 C14H11O2- 77.0382:[C6H5]+;91.0537:[C7H6]+H+;113.0384:[C9H7-2H]+;115.0543:[C9H7]+;117.0701:[C9H7+H]+H+;154.0743:[C12H10]+;158.0281:[C10H7O2-H]+;167.06:[C12H9O-2H]+;168.0603:[C12H9O-H]+;169.0761:[C12H9O]+;185.0705:[C12H9O2]+;186.0745:[C12H9O2]+H+;187.0755:[C12H9O2+H]+H+ UHFFFAOYSA PYHXGXCGESYPCW 280.2774304524801 77.0382_28.2;91.0537_86.9;113.0384_99.9;115.0543_60.8;117.0701_37.4;154.0743_33.0;158.0281_23.9;167.06_369.2;168.0603_26.1;169.0761_43.4;185.0705_999.0;186.0745_117.3;187.0755_21.3 13 41 593 593_CNP0259433 0.6425722265529281 1.0 InChI=1S/C11H16N2O2S/c1-6(2)7-4-11(3,15-9(7)14)8-5-16-10(12)13-8/h5-7H,4H2,1-3H3,(H2,12,13) 1365.0;1256.0;1056.0;1056.0;1156.0;1256.0;1256.0;1156.0;1056.0;1056.0;577.0;677.0;1068.0;448.0;796.0 2 127.0534:[C]1[C]C([C])([c][n])OC1=O;138.9912:c1([c]sc(=[N])n1)[C]([C])[O];153.057:[C][C][C]([C])c1[c]sc(=[N])n1;154.065:[C][C][C]([C])c1[c]sc(=[N])n1;155.0616:[C][C][C]([C])c1[c]sc(=[N])n1;156.0626:[C][C][C]([C])c1[c]sc(=[N])n1;179.0594:[C]([C])[C][C][C]([C])c1[c]sc(=[N])n1;180.0675:[C]([C])[C][C][C]([C])c1[c]sc(=[N])n1;181.0757:[C]([C])[C][C][C]([C])c1[c]sc(=[N])n1;182.0791:[C]([C])[C][C][C]([C])c1[c]sc(=[N])n1;199.0867:[C]([C])([C])[C]1[C]C([C])([c][c]s)OC1=O;200.0898:[C]([C])([C])[C]1[C]C([C])([c][c]s)OC1=O;209.0708:[C]([C])[C]([C][C]([C])c1[c]sc(=[N])n1)[C]=O;227.0818:[C]([C])[C]1[C]C([C])(c2[c]sc(=[N])n2)OC1=O;228.0844:[C]([C])([C])[C]C(=O)O[C]([C])c1[c]sc(=[N])n1 240.093248752 CNP0369699 C11H16N2O2S 127.0534:[C6H7NO2+H]+H+;138.9912:[C5H5N2OS-2H]+;153.057:[C7H9N2S]+;154.065:[C7H9N2S]+H+;155.0616:[C7H9N2S+H]+H+;156.0626:[C7H9N2S+2H]+H+;179.0594:[C9H13N2S-2H]+;180.0675:[C9H13N2S-H]+;181.0757:[C9H13N2S]+;182.0791:[C9H13N2S]+H+;199.0867:[C10H14O2S]+H+;200.0898:[C10H14O2S+H]+H+;209.0708:[C10H13N2OS]+;227.0818:[C10H13N2O2S+H]+H+;228.0844:[C10H14N2O2S+H]+H+ UHFFFAOYSA HKFLYRJFMVGMAU 631.5446192477859 127.0534_33.5;138.9912_62.8;153.057_45.7;154.065_471.0;155.0616_178.4;156.0626_35.0;179.0594_65.6;180.0675_46.4;181.0757_299.7;182.0791_45.7;199.0867_999.0;200.0898_142.7;209.0708_121.3;227.0818_692.2;228.0844_121.3 15 26 497 497_CNP0369699 0.6053740000549306 0.969133608400817 InChI=1S/C14H12N2O2/c1-8(17)13-14-12(11(18-2)7-15-13)9-5-3-4-6-10(9)16-14/h3-7,16H,1-2H3 2548.0;1324.0;1773.0;1784.0;1585.0;1968.0;1572.0;1672.0;2167.0;2067.0;1967.0;1967.0;448.0;2067.0;360.0;448.0;1224.0 2 79.0219:[c]([c])[c][c]O[C];127.0534:C([C])([c]n[c][c]O[C])=O;130.065:[c]1[c][c]c2c([c]1)nc([c]2)[c];146.0615:[c]1[c][c]c2c([c]1)n[c]c2[c][O];153.057:[c]1[c][c]c2c([c]1)n[c]c2[c][c][n];154.065:[c]1[c][c]c2c([c]1)nc([c]2)[c][C][C];155.0616:[c]1[c][c]c2c([c]1)nc([c]2)[c]n[c];156.0626:[c]1[c][c]c2c([c]1)nc([c]2)[c]n[c];179.0594:[c]1[c][c]c2c([c]1)nc([c]2)c([C][C])n[c];180.0675:[c]1[c][c]c2c([c]1)nc([c]2)c([C][C])n[c];181.0757:[c]1[c][c]c2c([c]1)nc([c]2)c([C][C])n[c];182.0791:[c]1[c][c]c2c([c]1)nc([c]2)c([C][C])n[c];199.0867:[c]1[c][c]c2c([c]1)nc3c2c([c]n[c]3)O[C];200.0898:[c]([c])c1[c]c2c([c]nc([C][C])c2n1)O[C];209.0708:[c]1[c][c]c2c([c]1)nc3c2[c][c]nc3C([C])=O;227.0818:[c]1[c][c]c2c([c]1)nc3c2c([c]nc3[C]=O)O[C];228.0844:[c]([c])c1c([c])c2c([c]nc(C([C])=O)c2n1)O[C] 240.089877624 CNP0107516 C14H12N2O2 79.0219:[C5H4O-H]+;127.0534:[C6H7NO2+H]+H+;130.065:[C9H5N+2H]+H+;146.0615:[C9H5NO+2H]+H+;153.057:[C10H5N2]+;154.065:[C11H8N]+;155.0616:[C10H6N2]+H+;156.0626:[C10H6N2+H]+H+;179.0594:[C12H9N2-2H]+;180.0675:[C12H9N2-H]+;181.0757:[C12H9N2]+;182.0791:[C12H9N2]+H+;199.0867:[C12H9N2O+H]+H+;200.0898:[C12H10N2O+H]+H+;209.0708:[C13H8N2O]+H+;227.0818:[C13H9N2O2+H]+H+;228.0844:[C13H11N2O2]+H+ UHFFFAOYSA XUJDMPJVPVPDFB 612.0511157177268 79.0219_28.5;127.0534_33.5;130.065_36.4;146.0615_47.8;153.057_45.7;154.065_471.0;155.0616_178.4;156.0626_35.0;179.0594_65.6;180.0675_46.4;181.0757_299.7;182.0791_45.7;199.0867_999.0;200.0898_142.7;209.0708_121.3;227.0818_692.2;228.0844_121.3 17 26 497 497_CNP0107516 0.6494847220176372 0.9550016718052906 InChI=1S/C14H12N2O2/c1-2-8-7-16-13(15)12-11(8)9-5-3-4-6-10(9)18-14(12)17/h3-7H,2H2,1H3,(H2,15,16) 1244.0;2141.0;2196.0;1868.0;2032.0;1668.0;1668.0;2132.0;1256.0;1156.0;1056.0;1056.0;653.0;753.0;1068.0;448.0;917.0 2 79.0219:[c]([C])[c]nc=[N];91.055:[C]([C])c([c])[c][c][c];146.0615:[C]([C])[c][c]c([c][c])c([c][c])o;153.057:[c]1[c][c]c([c][c]1)[c][c]c(=[N])n[c];154.065:[C]([C])[c][c]nc([c]c(=O)o)=[N];155.0616:[c]1[c][c]c([c][c]1)[c][c]c(=[N])n[c];156.0626:[c]1[c][c]c([c][c]1)[c][c]c(=[N])n[c];163.0765:[C]([C])c1[c]nc([c]c1[c][c]o)=[N];179.0594:[c]1[c][c]c([c][c]1)c2c([C])[c]nc([c]2)=[N];180.0675:[c]1[c][c]c([c][c]1)c2c([C])[c]nc([c]2)=[N];181.0757:[c]1[c][c]c([c][c]1)c2c([C])[c]nc([c]2)=[N];182.0791:[c]1[c][c]c([c][c]1)c2c([C])[c]nc([c]2)=[N];199.0867:[C]([C])c([c])c1c2[c][c][c][c]c2oc([c]1)=O;200.0898:[C]([C])c([c])c1c2[c][c][c][c]c2oc([c]1)=O;209.0708:[c]1[c][c]c([c][c]1)c2c([C])[c]nc(c2c=O)=[N];227.0818:[c]1[c][c]c2c([c]1)oc(c3c2c([C])[c]nc3=[N])=O;228.0844:[C]([C])[c]c1c2[c][c][c][c]c2oc(c1c(=[N])[n])=O 240.089877624 CNP0062413 C14H12N2O2 79.0219:[C4H5N2-2H]+;91.055:[C7H7]+;146.0615:[C10H9O]+H+;153.057:[C10H7N2-2H]+;154.065:[C7H8N2O2+H]+H+;155.0616:[C10H7N2]+;156.0626:[C10H7N2]+H+;163.0765:[C9H8N2O+2H]+H+;179.0594:[C12H9N2-2H]+;180.0675:[C12H9N2-H]+;181.0757:[C12H9N2]+;182.0791:[C12H9N2]+H+;199.0867:[C13H10O2]+H+;200.0898:[C13H10O2+H]+H+;209.0708:[C13H9N2O]+;227.0818:[C13H9N2O2+H]+H+;228.0844:[C13H11N2O2]+H+ UHFFFAOYSA PSVZZSLFAVRNFS 603.1261672012713 79.0219_28.5;91.055_50.7;146.0615_47.8;153.057_45.7;154.065_471.0;155.0616_178.4;156.0626_35.0;163.0765_31.4;179.0594_65.6;180.0675_46.4;181.0757_299.7;182.0791_45.7;199.0867_999.0;200.0898_142.7;209.0708_121.3;227.0818_692.2;228.0844_121.3 17 26 497 497_CNP0062413 0.6039858163902441 0.9358457539972308 InChI=1S/C14H12N2O2/c1-8-13-10(7-12(15-8)14(17)18-2)9-5-3-4-6-11(9)16-13/h3-7,16H,1-2H3 2549.0;2548.0;1324.0;1324.0;1673.0;1325.0;1225.0;1225.0;448.0;348.0;348.0;1967.0;2067.0;360.0;448.0;1224.0 2 79.0219:c([C])([c]n[c])[n];91.055:[c]([c][c][c][c][c])[c];127.0534:[c]([C])nc([c])C(=O)O[C];130.065:[c]1[c][c]c2c([c])[c]nc2[c]1;153.057:[c]1[c][c]c2c([c])c([c][n])nc2[c]1;154.065:[c]1[c][c]c2c([c])c([c][C])nc2[c]1;155.0616:[c]1[c][c]c2c([c])c([c][C])nc2[c]1;156.0626:[c]1[c][c]c2[c]c(c([C])[n])nc2[c]1;180.0675:[c]1[c][c]c2c3[c][c]nc([C])c3nc2[c]1;181.0757:[c]1[c][c]c2c3[c][c]nc([C])c3nc2[c]1;182.0791:[c]1[c][c]c2c3[c][c]nc([C])c3nc2[c]1;199.0867:[c]([c])c1[c]c2[c]c([C]O[C])nc([C])c2n1;200.0898:[c]([c])c1[c]c2[c]c([C]O[C])nc([C])c2n1;209.0708:[c]1[c][c]c2c3[c]c([C]=O)nc([C])c3nc2[c]1;227.0818:[c]1[c][c]c2c3[c]c(C(=O)O[C])n[c]c3nc2[c]1;228.0844:[c]([c])c1c([c])c2[c]c(C(=O)O[C])nc([C])c2n1 240.089877624 CNP0179829 C14H12N2O2 79.0219:[C4H4N2-H]+;91.055:[C7H5+H]+H+;127.0534:[C6H7NO2+H]+H+;130.065:[C9H6N+H]+H+;153.057:[C10H6N2-H]+;154.065:[C11H9N-H]+;155.0616:[C11H9N]+;156.0626:[C10H8N2]+;180.0675:[C12H9N2-H]+;181.0757:[C12H9N2]+;182.0791:[C12H9N2]+H+;199.0867:[C12H10N2O]+H+;200.0898:[C12H10N2O+H]+H+;209.0708:[C13H8N2O]+H+;227.0818:[C13H9N2O2+H]+H+;228.0844:[C13H11N2O2]+H+ UHFFFAOYSA LIAUJQLOCLVMMH 591.0283503828382 79.0219_28.5;91.055_50.7;127.0534_33.5;130.065_36.4;153.057_45.7;154.065_471.0;155.0616_178.4;156.0626_35.0;180.0675_46.4;181.0757_299.7;182.0791_45.7;199.0867_999.0;200.0898_142.7;209.0708_121.3;227.0818_692.2;228.0844_121.3 16 26 497 497_CNP0179829 0.6553240189001739 0.917721911705805 InChI=1S/C14H12N2O2/c1-8(17)13-14-11(5-6-15-13)10-4-3-9(18-2)7-12(10)16-14/h3-7,16H,1-2H3 2549.0;1584.0;2549.0;1224.0;1585.0;1572.0;1672.0;2167.0;2067.0;1967.0;1967.0;448.0;2067.0;360.0;448.0;1224.0 2 79.0219:[c]([c][c][c])O[C];127.0534:[c]1[c][c][c]c2c1c([c])[c]n2;130.065:[c]([c])c1c([c][c])[c]nc1[c];146.0615:[c]1[c]c([c]c2c1[c][c]n2)O[C];153.057:[c]1[c][c][c]c2c1c([c][c][n])[c]n2;155.0616:[c]([c])c1c2[c][c]n[c]c2nc1[c];156.0626:[c]([c])c1c2[c][c]n[c]c2nc1[c];179.0594:[c]([c])c1c2[c][c]nc([C][C])c2nc1[c];180.0675:[c]([c])c1c2[c][c]nc([C][C])c2nc1[c];181.0757:[c]([c])c1c2[c][c]nc([C][C])c2nc1[c];182.0791:[c]([c])c1c2[c][c]nc([C][C])c2nc1[c];199.0867:[c]1[c]c([c]c2c1c3[c][c]n[c]c3n2)O[C];200.0898:[c]1[c]c2[c]c([c][c]O[C])nc2c([C][C])n1;209.0708:[c]1[c][c][c]c2c1c3[c][c]nc(C([C])=O)c3n2;227.0818:[c]1[c]c([c]c2c1c3[c][c]nc([C]=O)c3n2)O[C];228.0844:[c]1[c]c2c([c])c([c][c]O[C])nc2c(C([C])=O)n1 240.089877624 CNP0171398 C14H12N2O2 79.0219:[C5H4O-H]+;127.0534:[C9H4N]+H+;130.065:[C9H6N+H]+H+;146.0615:[C9H7NO]+H+;153.057:[C10H5N2]+;155.0616:[C10H6N2]+H+;156.0626:[C10H6N2+H]+H+;179.0594:[C12H9N2-2H]+;180.0675:[C12H9N2-H]+;181.0757:[C12H9N2]+;182.0791:[C12H9N2]+H+;199.0867:[C12H9N2O+H]+H+;200.0898:[C12H10N2O+H]+H+;209.0708:[C13H8N2O]+H+;227.0818:[C13H9N2O2+H]+H+;228.0844:[C13H11N2O2]+H+ UHFFFAOYSA SNGVLDNQSXBDPZ 579.5823353035928 79.0219_28.5;127.0534_33.5;130.065_36.4;146.0615_47.8;153.057_45.7;155.0616_178.4;156.0626_35.0;179.0594_65.6;180.0675_46.4;181.0757_299.7;182.0791_45.7;199.0867_999.0;200.0898_142.7;209.0708_121.3;227.0818_692.2;228.0844_121.3 16 26 497 497_CNP0171398 0.6438214457426389 0.9145178522578944 InChI=1S/C14H12N2O2/c1-3-8-14-13(11(18-2)7-15-8)12-9(16-14)5-4-6-10(12)17/h3-7,16-17H,1H2,2H3 2448.0;2549.0;2549.0;1773.0;1584.0;1685.0;1684.0;1784.0;2548.0;1584.0;1584.0;1684.0;1784.0;1224.0;1324.0;360.0;460.0;712.0 2 79.0219:[c]([c])c([c][c])[O];127.0534:[C](=[C])[c]c1[c][c]c([c][c])n1;130.065:[C](=[C])[c]c1[c][c]c([c][c])n1;146.0615:[c]1[c][c]c(c2c1nc([c])[c]2)[O];153.057:[C](=[C])c1c2c([c][c]n1)[c]c([c])n2;154.065:[C](=[C])[c]c1[c]c2c([c][c][c][c]2)n1;155.0616:[C](=[C])c1c2c([c][c]n1)[c]c([c])n2;156.0626:[C](=[C])c1c2c([c][c]n1)[c]c([c])n2;163.0765:[C](=[C])c([c]n[c][c])n[c][c]O[C];179.0594:[C](=[C])c1c2c([c][c]n1)[c]c([c][c][c])n2;180.0675:[C](=[C])c1c2c([c][c]n1)[c]c([c][c][c])n2;181.0757:[C](=[C])c1c2c([c][c]n1)[c]c([c][c][c])n2;182.0791:[C](=[C])c1c2c([c][c]n1)[c]c([c][c][c])n2;199.0867:[C](=[C])c1c2c(c([c]n1)O[C])[c]c([c][c])n2;200.0898:[C](=[C])c1c2c(c([c]n1)O[C])[c]c([c][c])n2;209.0708:[C](=[C])c1c2c([c][c]n1)c3c([c][c][c]c3[O])n2;227.0818:[C](=[C])c1c2c(c([c]n1)[O])c3c([c][c][c]c3[O])n2;228.0844:[c]1[c][c]c(c2c1nc3c([C])n[c]c(c23)O[C])[O] 240.089877624 CNP0191190 C14H12N2O2 79.0219:[C5H3O]+;127.0534:[C9H6N-H]+;130.065:[C9H6N+H]+H+;146.0615:[C9H5NO+2H]+H+;153.057:[C10H5N2]+;154.065:[C11H6N+H]+H+;155.0616:[C10H5N2+H]+H+;156.0626:[C10H5N2+2H]+H+;163.0765:[C9H9N2O+H]+H+;179.0594:[C12H7N2]+;180.0675:[C12H7N2]+H+;181.0757:[C12H7N2+H]+H+;182.0791:[C12H7N2+2H]+H+;199.0867:[C12H10N2O]+H+;200.0898:[C12H10N2O+H]+H+;209.0708:[C13H8N2O]+H+;227.0818:[C13H9N2O2+H]+H+;228.0844:[C13H10N2O2+H]+H+ UHFFFAOYSA DEXMYEKLUYZMNB 577.5588287995149 79.0219_28.5;127.0534_33.5;130.065_36.4;146.0615_47.8;153.057_45.7;154.065_471.0;155.0616_178.4;156.0626_35.0;163.0765_31.4;179.0594_65.6;180.0675_46.4;181.0757_299.7;182.0791_45.7;199.0867_999.0;200.0898_142.7;209.0708_121.3;227.0818_692.2;228.0844_121.3 18 26 497 497_CNP0191190 0.6145670958405731 0.902700775415435 InChI=1S/C14H12N2O2/c1-3-9-14-12(10(17)7-15-9)8-5-4-6-11(18-2)13(8)16-14/h3-7,16-17H,1H2,2H3 2448.0;1224.0;1584.0;1685.0;1684.0;1784.0;2548.0;1584.0;1584.0;1684.0;1784.0;1225.0;1325.0;360.0;460.0;712.0 2 79.0219:[c]([c])[c][c][c][O];146.0615:[c]1[c][c]c(c2c1[c][c]n2)O[C];153.057:[C](=[C])c1c2c(c([c])[c]n2)[c][c]n1;154.065:[C](=[C])[c]c1[c]c2[c][c][c][c]c2n1;155.0616:[C](=[C])c1c2c(c([c])[c]n2)[c][c]n1;156.0626:[C](=[C])c1c2c(c([c])[c]n2)[c][c]n1;163.0765:[C](=[C])c([c]n[c]c([c])O[C])n[c];179.0594:[C](=[C])c(c1[c]c2[c][c][c][c]c2n1)n[c];180.0675:[C](=[C])c(c1[c]c2[c][c][c][c]c2n1)n[c];181.0757:[C](=[C])c(c1[c]c2[c][c][c][c]c2n1)n[c];182.0791:[C](=[C])c(c1[c]c2[c][c][c][c]c2n1)n[c];199.0867:[C](=[C])c(c1[c]c2[c][c][c]c(c2n1)O[C])[n];200.0898:[C](=[C])c(c1[c]c2[c][c][c]c(c2n1)O[C])[n];209.0708:[C](=[C])c1c2c(c3[c][c][c][c]c3n2)c([c]n1)[O];227.0818:[C](=[C])c1c2c(c3[c][c][c]c(c3n2)[O])c([c]n1)[O];228.0844:[c]1[c][c]c(c2c1c3c([c]nc([C])c3n2)[O])O[C] 240.089877624 CNP0079370 C14H12N2O2 79.0219:[C5H3O]+;146.0615:[C9H7NO]+H+;153.057:[C10H5N2]+;154.065:[C11H6N+H]+H+;155.0616:[C10H5N2+H]+H+;156.0626:[C10H5N2+2H]+H+;163.0765:[C9H9N2O+H]+H+;179.0594:[C12H7N2]+;180.0675:[C12H7N2]+H+;181.0757:[C12H7N2+H]+H+;182.0791:[C12H7N2+2H]+H+;199.0867:[C12H10N2O]+H+;200.0898:[C12H10N2O+H]+H+;209.0708:[C13H8N2O]+H+;227.0818:[C13H9N2O2+H]+H+;228.0844:[C13H10N2O2+H]+H+ UHFFFAOYSA NGXCJEVFPJQELM 570.095817504422 79.0219_28.5;146.0615_47.8;153.057_45.7;154.065_471.0;155.0616_178.4;156.0626_35.0;163.0765_31.4;179.0594_65.6;180.0675_46.4;181.0757_299.7;182.0791_45.7;199.0867_999.0;200.0898_142.7;209.0708_121.3;227.0818_692.2;228.0844_121.3 16 26 497 497_CNP0079370 0.6141938595326362 0.900748855561606 InChI=1S/C14H12N2O2/c1-10-2-4-11(5-3-10)15-16-12-6-8-13(17)14(18)9-7-12/h2-9H,1H3,(H,17,18) 1001.0;305.0;1244.0;1044.0;1044.0;2120.0;1520.0;1420.0;1320.0;1060.0;696.0;796.0;808.0;448.0;960.0 2 79.0219:[c][c]c([c])N=[N];91.055:[c]1[c]c([C])[c][c][c]1;153.057:[c]1[c][c][c][c]c1N=Nc([c])[c][c];155.0616:[c]1[c][c][c][c]c1N=Nc([c])[c][c];156.0626:[c]1[c][c][c][c]c1N=Nc([c])[c][c];163.0765:[c]([c][c][C])[c]N=N[c][c][c][c][O];179.0594:[c]1[c]c([C])[c][c]c1N=Nc([c][c][c])[c];180.0675:[c]1[c]c([C])[c][c]c1N=Nc([c][c][c])[c];181.0757:[c]1[c]c([C])[c][c]c1N=Nc([c][c][c])[c];182.0791:[c]1[c]c([C])[c][c]c1N=Nc([c][c])[c][c];199.0867:[c]1[c]c([C])[c][c]c1N=Nc([c])[c][c]c=O;200.0898:[c]1[c]c([C])[c][c]c1N=Nc([c])[c][c]c=O;209.0708:[c]1[c][c][c][c]c1N=Nc2[c][c][c]c([c][c]2)=O;227.0818:[c]1[c][c][c][c]c1N=Nc2[c][c]c(c([c][c]2)=O)[O];228.0844:[c]1[c]c([C])[c][c]c1N=N[c][c][c]c(c([c])[O])=O 240.089877624 CNP0367968 C14H12N2O2 79.0219:[C4H3N2]+;91.055:[C7H7]+;153.057:[C10H7N2-2H]+;155.0616:[C10H7N2]+;156.0626:[C10H7N2]+H+;163.0765:[C9H8N2O+2H]+H+;179.0594:[C12H9N2-2H]+;180.0675:[C12H9N2-H]+;181.0757:[C12H9N2]+;182.0791:[C12H11N2-H]+;199.0867:[C12H10N2O]+H+;200.0898:[C12H10N2O+H]+H+;209.0708:[C13H7N2O+H]+H+;227.0818:[C13H9N2O2+H]+H+;228.0844:[C13H11N2O2]+H+ UHFFFAOYSA XXYWHJBFCHGAQK 568.8630930235333 79.0219_28.5;91.055_50.7;153.057_45.7;155.0616_178.4;156.0626_35.0;163.0765_31.4;179.0594_65.6;180.0675_46.4;181.0757_299.7;182.0791_45.7;199.0867_999.0;200.0898_142.7;209.0708_121.3;227.0818_692.2;228.0844_121.3 15 26 497 497_CNP0367968 0.575955589804096 0.9001628246015109 InChI=1S/C14H12N2O2/c1-3-9-14-12(11(18-2)7-15-9)8-5-4-6-10(17)13(8)16-14/h3-7,16-17H,1H2,2H3 2449.0;1773.0;1584.0;1685.0;1684.0;1784.0;2649.0;1584.0;1584.0;1684.0;1784.0;1224.0;1324.0;360.0;460.0;712.0 2 79.0219:[c]([c])[c]c([c])[O];146.0615:[c]1[c][c]c(c2c1[c]c([c])n2)[O];153.057:[C](=[C])c1c2c(c([c])[c]n2)[c][c]n1;154.065:[C](=[C])[c]c1[c]c2[c][c][c][c]c2n1;155.0616:[C](=[C])c1c2c(c([c])[c]n2)[c][c]n1;156.0626:[C](=[C])c1c2c(c([c])[c]n2)[c][c]n1;163.0765:[C](=[C])c1c(c([c])c([c]n1)O[C])[n];179.0594:[C](=[C])c1c2c(c([c][c][c])[c]n2)[c][c]n1;180.0675:[C](=[C])c1c2c(c([c][c][c])[c]n2)[c][c]n1;181.0757:[C](=[C])c1c2c(c([c][c][c])[c]n2)[c][c]n1;182.0791:[C](=[C])c1c2c(c([c][c][c])[c]n2)[c][c]n1;199.0867:[C](=[C])c1c2c(c([c][c])[c]n2)c([c]n1)O[C];200.0898:[C](=[C])c1c2c(c([c][c])[c]n2)c([c]n1)O[C];209.0708:[C](=[C])c1c2c(c3[c][c][c]c(c3n2)[O])[c][c]n1;227.0818:[C](=[C])c1c2c(c3[c][c][c]c(c3n2)[O])c([c]n1)[O];228.0844:[c]1[c][c]c(c2c1c3c([c]nc([C])c3n2)O[C])[O] 240.089877624 CNP0191983 C14H12N2O2 79.0219:[C5H3O]+;146.0615:[C9H5NO+2H]+H+;153.057:[C10H5N2]+;154.065:[C11H6N+H]+H+;155.0616:[C10H5N2+H]+H+;156.0626:[C10H5N2+2H]+H+;163.0765:[C9H8N2O+2H]+H+;179.0594:[C12H7N2]+;180.0675:[C12H7N2]+H+;181.0757:[C12H7N2+H]+H+;182.0791:[C12H7N2+2H]+H+;199.0867:[C12H10N2O]+H+;200.0898:[C12H10N2O+H]+H+;209.0708:[C13H8N2O]+H+;227.0818:[C13H9N2O2+H]+H+;228.0844:[C13H10N2O2+H]+H+ UHFFFAOYSA JOHWQLSNGRWJRK 568.4929883239727 79.0219_28.5;146.0615_47.8;153.057_45.7;154.065_471.0;155.0616_178.4;156.0626_35.0;163.0765_31.4;179.0594_65.6;180.0675_46.4;181.0757_299.7;182.0791_45.7;199.0867_999.0;200.0898_142.7;209.0708_121.3;227.0818_692.2;228.0844_121.3 16 26 497 497_CNP0191983 0.6108809512077271 0.8783497294107464 InChI=1S/C14H12N2O2/c1-2-10-13-9(7-12(15-10)14(17)18)8-5-3-4-6-11(8)16-13/h3-7,16H,2H2,1H3,(H,17,18) 2548.0;1324.0;1324.0;1573.0;1573.0;1325.0;1572.0;696.0;696.0;796.0;896.0;1784.0;2067.0;808.0;448.0;1224.0 2 91.055:[c]([c][c][c][c][c])[c];127.0534:[C]([C])[c]nc([c])C([O])=O;130.065:[c]1[c][c]c2c([c])[c]nc2[c]1;153.057:[c]1[c][c]c2c([c][c][n])[c]nc2[c]1;154.065:[c]1[c][c]c2c([c])c([c][C])nc2[c]1;155.0616:[C]([C])[c]c1[c]c2[c][c][c][c]c2n1;156.0626:[C]([C])c1c2c([c][c]n1)c([c])[c]n2;179.0594:[c]1[c][c]c2c3[c][c]nc([C])c3nc2[c]1;180.0675:[c]1[c][c]c2c3[c][c]nc([C])c3nc2[c]1;181.0757:[c]1[c][c]c2c3[c][c]nc([C])c3nc2[c]1;182.0791:[c]1[c][c]c2c3[c][c]nc([C])c3nc2[c]1;199.0867:[C]([C])c1c2c([c]c([C]=O)n1)[c]c([c][c])n2;200.0898:[C]([C])c1c2c([c]c([C][O])n1)[c]c([c][c])n2;209.0708:[c]1[c][c]c2c3[c]c([C]=O)nc([C])c3nc2[c]1;227.0818:[c]1[c][c]c2c3[c]c(C([O])=O)nc([C])c3nc2[c]1;228.0844:[C]([C])c1c2c([c]c(C([O])=O)n1)c([c])c([c][c])n2 240.089877624 CNP0235882 C14H12N2O2 91.055:[C7H5+H]+H+;127.0534:[C6H7NO2+H]+H+;130.065:[C9H6N+H]+H+;153.057:[C10H5N2]+;154.065:[C11H8N]+;155.0616:[C11H10N-H]+;156.0626:[C10H7N2]+H+;179.0594:[C12H7N2]+;180.0675:[C12H7N2]+H+;181.0757:[C12H7N2+H]+H+;182.0791:[C12H7N2+2H]+H+;199.0867:[C12H8N2O+2H]+H+;200.0898:[C12H10N2O+H]+H+;209.0708:[C13H7N2O+H]+H+;227.0818:[C13H9N2O2+H]+H+;228.0844:[C13H11N2O2]+H+ UHFFFAOYSA DAPZVPLVUVKDIF 554.7170454271056 91.055_50.7;127.0534_33.5;130.065_36.4;153.057_45.7;154.065_471.0;155.0616_178.4;156.0626_35.0;179.0594_65.6;180.0675_46.4;181.0757_299.7;182.0791_45.7;199.0867_999.0;200.0898_142.7;209.0708_121.3;227.0818_692.2;228.0844_121.3 16 26 497 497_CNP0235882 0.6332539687826565 0.8734655302537089 InChI=1S/C11H16N2O2S/c14-10-5-12(8-3-1-2-4-8)11(15)9-6-16-7-13(9)10/h8-9H,1-7H2 982.0;1158.0;1240.0;1340.0;1496.0;1553.0;1453.0;1353.0;610.0;710.0;1420.0;577.0;677.0 2 127.0534:[C]1([C])C([N][C]C([N]1)=O)=O;146.0615:[C]1([C]S[C][N]1)C([N][C])=O;153.057:[C]1([C])C(N([C]C(N1[C])=O)[C])=O;154.065:[C]1([C])C(N([C]C(N1[C])=O)[C])=O;163.0765:[C]1[C][C][C]([C]1)N2[C][C][N][C]C2=O;180.0675:[C]1[C][C][C]([C]1)[N][C][C]2[C]S[C][N]2;181.0757:[C]1[C][C][C]([C]1)[N][C][C]2[C]S[C][N]2;182.0791:[C]1[C][C][C]([C]1)[N][C][C]2[C]S[C][N]2;199.0867:[C]1[C][C][C]([C]1)[N]C([C]2[C]S[C][N]2)=O;200.0898:[C]1[C][C][C]([C]1)[N]C([C]2[C]S[C][N]2)=O;209.0708:[C]1[C][C][C]([C]1)N2[C][C][N][C]([C][S])C2=O;227.0818:[C]1[C][C][C]([C]1)N2[C]C([N][C]([C][S])C2=O)=O;228.0844:[C]1[C][C][C]([C]1)N2[C]C([N][C]([C][S])C2=O)=O 240.093248752 CNP0210213 C11H16N2O2S 127.0534:[C5H5N2O2+H]+H+;146.0615:[C5H7N2OS+2H]+H+;153.057:[C7H8N2O2]+H+;154.065:[C7H8N2O2+H]+H+;163.0765:[C9H12N2O-H]+;180.0675:[C9H14N2S-2H]+;181.0757:[C9H14N2S-H]+;182.0791:[C9H14N2S]+;199.0867:[C9H14N2OS]+H+;200.0898:[C9H14N2OS+H]+H+;209.0708:[C10H14N2OS-H]+;227.0818:[C10H14N2O2S]+H+;228.0844:[C10H14N2O2S+H]+H+ UHFFFAOYSA ILUSXBBJRDUWCL 551.632455730144 127.0534_33.5;146.0615_47.8;153.057_45.7;154.065_471.0;163.0765_31.4;180.0675_46.4;181.0757_299.7;182.0791_45.7;199.0867_999.0;200.0898_142.7;209.0708_121.3;227.0818_692.2;228.0844_121.3 13 26 497 497_CNP0210213 0.5631207499006754 0.8727899796150193 InChI=1S/C14H12N2O2/c17-8-1-2-9-10-5-6-15-11-3-4-13(18)16(14(10)11)12(9)7-8/h1-2,7,17H,3-6H2 2184.0;2185.0;1713.0;2077.0;1877.0;1877.0;2284.0;1113.0;1013.0;1013.0;1113.0;653.0;753.0;1013.0;653.0;753.0 2 79.0219:[c]([c][c][O])[c][c];130.065:[c]([c])[c]c1[C][C]N=C([C])[c]1;146.0615:c([c])([c]c1c([c])c([C])[c]n1)[O];153.057:[c]([c])c1c2[C][C]N=[C]c2nc1[c];155.0616:[c]([c])c1c2[C][C]N=[C]c2nc1[c];156.0626:[c]([c])c1c2[C][C]N=[C]c2nc1[c];163.0765:[C]1[C]C([c]n([c][c])C1=O)=N[C][C];179.0594:[c]1[c][c][c]c2c1c3[C][C]N=C([C])c3n2;180.0675:[c]1[c][c][c]c2c1c3[C][C]N=C([C])c3n2;181.0757:[c]1[c][c][c]c2c1c3[C][C]N=C([C])c3n2;182.0791:[c]1[c][c][c]c2c1c3[C][C]N=C([C])c3n2;199.0867:[c]1[c]c([c]c2c1c3[C][C]N=C([C])c3n2)[O];200.0898:[c]1[c]c([c]c2c1c3[C][C]N=C([C])c3n2)[O];209.0708:[c]1[c][c][c]c2c1c([C])c3C([C][C]C(n23)=O)=[N];227.0818:[c]1[c]c([c]c2c1c([C])c3C([C][C]C(n23)=O)=[N])[O];228.0844:[c]1[c]c([c]c2c1c([C])c3C([C][C]C(n23)=O)=[N])[O] 240.089877624 CNP0210195 C14H12N2O2 79.0219:[C5H3O]+;130.065:[C9H8N]+;146.0615:[C9H6NO+H]+H+;153.057:[C10H7N2-2H]+;155.0616:[C10H7N2]+;156.0626:[C10H7N2]+H+;163.0765:[C9H9N2O+H]+H+;179.0594:[C12H8N2-H]+;180.0675:[C12H8N2]+;181.0757:[C12H8N2]+H+;182.0791:[C12H8N2+H]+H+;199.0867:[C12H10N2O]+H+;200.0898:[C12H10N2O+H]+H+;209.0708:[C13H8N2O]+H+;227.0818:[C13H10N2O2]+H+;228.0844:[C13H10N2O2+H]+H+ UHFFFAOYSA BNFIDCOONSTWGB 551.2058153592502 79.0219_28.5;130.065_36.4;146.0615_47.8;153.057_45.7;155.0616_178.4;156.0626_35.0;163.0765_31.4;179.0594_65.6;180.0675_46.4;181.0757_299.7;182.0791_45.7;199.0867_999.0;200.0898_142.7;209.0708_121.3;227.0818_692.2;228.0844_121.3 16 26 497 497_CNP0210195 0.5819529111487338 0.8703050379836955 InChI=1S/C14H12N2O2/c1-18-8-12(17)14-13-10(6-7-15-14)9-4-2-3-5-11(9)16-13/h2-7,16H,8H2,1H3 2548.0;1324.0;1324.0;1574.0;1574.0;1225.0;1225.0;1091.0;1091.0;1191.0;1291.0;1967.0;2067.0;360.0;460.0;1224.0 2 91.055:[c]([c][c][c][c][c])[c];127.0534:[c]1[c][c]c2c([c])[c]nc2[c]1;130.065:[c]1[c][c]c2c([c])[c]nc2[c]1;153.057:[c]1[c][c]c2c([c][c])c([c])nc2[c]1;154.065:[c]1[c][c]c2c([c][c])c([c])nc2[c]1;155.0616:[c]1[c][c]c2c([c][c][n])[c]nc2[c]1;156.0626:[c]1[c][c]c2c([c][c][n])[c]nc2[c]1;179.0594:[c]1[c][c]c2c3[c][c]nc([C])c3nc2[c]1;180.0675:[c]1[c][c]c2c3[c][c]nc([C])c3nc2[c]1;181.0757:[c]1[c][c]c2c3[c][c]nc([C])c3nc2[c]1;182.0791:[c]1[c][c]c2c3[c][c]nc([C])c3nc2[c]1;199.0867:[c]([c])c1[c]c2[c][c]nc([C][C]O[C])c2n1;200.0898:[c]([c])c1[c]c2[c][c]nc([C][C]O[C])c2n1;209.0708:[c]1[c][c]c2c3[c][c]nc(C([C])=O)c3nc2[c]1;227.0818:[c]1[c][c]c2c3[c][c]nc(C([C][O])=O)c3nc2[c]1;228.0844:[c]([c])c1c([c])c2[c][c]nc(C([C]O[C])=O)c2n1 240.089877624 CNP0410952 C14H12N2O2 91.055:[C7H5+H]+H+;127.0534:[C9H6N-H]+;130.065:[C9H6N+H]+H+;153.057:[C11H7N]+;154.065:[C11H7N]+H+;155.0616:[C10H7N2]+;156.0626:[C10H7N2]+H+;179.0594:[C12H7N2]+;180.0675:[C12H7N2]+H+;181.0757:[C12H7N2+H]+H+;182.0791:[C12H7N2+2H]+H+;199.0867:[C12H10N2O]+H+;200.0898:[C12H10N2O+H]+H+;209.0708:[C13H8N2O]+H+;227.0818:[C13H9N2O2+H]+H+;228.0844:[C13H11N2O2]+H+ UHFFFAOYSA KGXNMZDNPKYEHN 549.6364638428429 91.055_50.7;127.0534_33.5;130.065_36.4;153.057_45.7;154.065_471.0;155.0616_178.4;156.0626_35.0;179.0594_65.6;180.0675_46.4;181.0757_299.7;182.0791_45.7;199.0867_999.0;200.0898_142.7;209.0708_121.3;227.0818_692.2;228.0844_121.3 16 26 497 497_CNP0410952 0.6265282127306594 0.8642354013808661 InChI=1S/C14H12N2O2/c1-10-2-3-13-12(6-10)11(7-14(17)18-13)8-16-5-4-15-9-16/h2-7,9H,8H2,1H3 1932.0;708.0;1213.0;1013.0;2032.0;1125.0;1465.0;1256.0;1156.0;1056.0;1056.0;972.0;972.0;1068.0;448.0;960.0 2 79.0219:[c]([c])c([c][c])o;91.055:[c]1[c]c([C])[c][c][c]1;127.0534:[c]1[c]c([C])[c]c(c([c])[C])[c]1;146.0615:[c]1[c]c([C])[c]c(c([c])[C])c1o;155.0616:[c]1[c]n[c]n1[C]c([c])c([c])[c][c];156.0626:[c]1[c]c([C])[c]c(c([c]c=O)[C])[c]1;163.0765:[c]1[c]c([C])[c]c([c][C])c1oc=O;179.0594:[c]1[c][c][c]c(c([c])[C]n2[c][c]n[c]2)[c]1;180.0675:[c]1[c][c][c]c(c([c])[C]n2[c][c]n[c]2)[c]1;181.0757:[c]1[c][c][c]c(c([c])[C]n2[c][c]n[c]2)[c]1;182.0791:[c]1[c][c][c]c(c([c])[C]n2[c][c]n[c]2)[c]1;199.0867:[c]1[c]c([C])[c]c([c][C]n2[c][c]n[c]2)c1o;200.0898:[c]1[c]c([C])[c]c([c][C]n2[c][c]n[c]2)c1o;209.0708:[c]1[c][c][c]c(c([c]c=O)[C]n2[c][c]n[c]2)[c]1;227.0818:[c]1[c][c][c]c2c([c]c(=O)oc12)[C]n3[c][c]n[c]3;228.0844:[c]1[c]c([C])[c]c([c][C]n2[c][c]n[c]2)c1oc=O 240.089877624 CNP0131794 C14H12N2O2 79.0219:[C5H3O]+;91.055:[C7H6]+H+;127.0534:[C10H9-2H]+;146.0615:[C10H9O]+H+;155.0616:[C10H8N2-H]+;156.0626:[C11H9O-H]+;163.0765:[C10H8O2+2H]+H+;179.0594:[C12H9N2-2H]+;180.0675:[C12H9N2-H]+;181.0757:[C12H9N2]+;182.0791:[C12H9N2]+H+;199.0867:[C12H11N2O]+;200.0898:[C12H11N2O]+H+;209.0708:[C13H9N2O]+;227.0818:[C13H9N2O2+H]+H+;228.0844:[C13H11N2O2]+H+ UHFFFAOYSA QGBSTUSTJCVXPO 545.8032175055365 79.0219_28.5;91.055_50.7;127.0534_33.5;146.0615_47.8;155.0616_178.4;156.0626_35.0;163.0765_31.4;179.0594_65.6;180.0675_46.4;181.0757_299.7;182.0791_45.7;199.0867_999.0;200.0898_142.7;209.0708_121.3;227.0818_692.2;228.0844_121.3 16 26 497 497_CNP0131794 0.5711116956827326 0.8607601897492771 InChI=1S/C14H12N2O2/c17-10-7-5-9(6-8-10)13-15-12-4-2-1-3-11(12)14(18)16-13/h1-8,13,15,17H,(H,16,18) 1672.0;1170.0;2077.0;1877.0;1877.0;1684.0;1977.0;1584.0;1684.0;2649.0;1684.0;1584.0;1584.0;1684.0;753.0;1324.0;1070.0;710.0;1224.0 2 79.0219:[c]([c][c])c([c])[O];91.055:[c]1[c]c([c][c][c]1)[C];127.0534:[c]1[c][c][c]c([c]1)[N][C][c][c];130.065:[c]1[c][c][c]c([c]1)[N][C][c][c];146.0615:[c]1[c]c([c][c]c1[O])[C][N][c][c];153.057:[c]1[c][c]c2c([c]1)[N][C]([c][c])N=[C]2;154.065:[c]1[c][c][c]c([c]1)[N][C]c([c])[c][c];155.0616:[c]1[c][c]c2c([c]1)[N][C]([c][c])N=[C]2;156.0626:[c]1[c][c]c2c([c]1)[N][C]([c][c])N=[C]2;163.0765:[c]1[c]c([c][c]c1[O])[C]([N][c][c])[N];179.0594:[c]1[c][c]c2c([c]1)[N][C](c([c])[c][c])N=[C]2;180.0675:[c]1[c][c]c2c([c]1)[N][C](c([c])[c][c])N=[C]2;181.0757:[c]1[c][c]c2c([c]1)[N][C](c([c])[c][c])N=[C]2;182.0791:[c]1[c][c]c2c([c]1)[N][C](c([c])[c][c])N=[C]2;199.0867:[c]1[c][c][c]c([c]1)[N][C]c2[c][c]c([c][c]2)[O];200.0898:[c]1[c][c]c2c([c]1)[N][C](c([c])[c][c])N=C2[O];209.0708:[c]1[c][c]c([c][c]1)C(=N[C]c2[c][c][c][c][c]2)[O];227.0818:[c]1[c][c]c([c][c]1)C(=N[C]c2[c][c]c([c][c]2)[O])[O];228.0844:[c]([c])c1c([c])C(=N[C](c2[c][c]c([c][c]2)[O])[N]1)[O] 240.089877624 CNP0364854 C14H12N2O2 79.0219:[C5H4O-H]+;91.055:[C7H4+2H]+H+;127.0534:[C9H7N-2H]+;130.065:[C9H7N]+H+;146.0615:[C9H7NO]+H+;153.057:[C10H6N2-H]+;154.065:[C11H9N-H]+;155.0616:[C10H6N2]+H+;156.0626:[C10H6N2+H]+H+;163.0765:[C9H8N2O+2H]+H+;179.0594:[C12H8N2-H]+;180.0675:[C12H8N2]+;181.0757:[C12H8N2]+H+;182.0791:[C12H8N2+H]+H+;199.0867:[C13H11NO+H]+H+;200.0898:[C12H10N2O+H]+H+;209.0708:[C14H9NO+H]+H+;227.0818:[C14H11NO2+H]+H+;228.0844:[C13H11N2O2]+H+ UHFFFAOYSA UYBVPYFAXHSIPV 543.6084662988592 79.0219_28.5;91.055_50.7;127.0534_33.5;130.065_36.4;146.0615_47.8;153.057_45.7;154.065_471.0;155.0616_178.4;156.0626_35.0;163.0765_31.4;179.0594_65.6;180.0675_46.4;181.0757_299.7;182.0791_45.7;199.0867_999.0;200.0898_142.7;209.0708_121.3;227.0818_692.2;228.0844_121.3 19 26 497 497_CNP0364854 0.5731139672857997 0.853959897092348 InChI=1S/C14H12N2O2/c17-8-1-2-9-10-3-5-15-13-12(18)4-6-16(14(10)13)11(9)7-8/h1-2,7,17H,3-6H2 2184.0;1713.0;2077.0;1877.0;1877.0;2284.0;1156.0;1056.0;1056.0;1156.0;696.0;796.0;1013.0;653.0;753.0 2 79.0219:[c]([c][c][O])[c][c];146.0615:c([c])([c]c1c([c])c([C])[c]n1)[O];153.057:[c]([c])c1c2[C][C]N=[C]c2nc1[c];155.0616:[c]([c])c1c2[C][C]N=[C]c2nc1[c];156.0626:[c]([c])c1c2[C][C]N=[C]c2nc1[c];163.0765:[C]([C])N=C1C([C][C]n([c][c])[c]1)=O;179.0594:[c]1[c][c][c]c2c1c3[C][C]N=[C]c3n2[C];180.0675:[c]1[c][c][c]c2c1c3[C][C]N=[C]c3n2[C];181.0757:[c]1[c][c][c]c2c1c3[C][C]N=[C]c3n2[C];182.0791:[c]1[c][c][c]c2c1c3[C][C]N=[C]c3n2[C];199.0867:[c]1[c]c([c]c2c1c3[C][C]N=[C]c3n2[C])[O];200.0898:[c]1[c]c([c]c2c1c3[C][C]N=[C]c3n2[C])[O];209.0708:[c]1[c][c][c]c2c1c([C])c3C(C([C][C]n23)=O)=[N];227.0818:[c]1[c]c([c]c2c1c([C])c3C(C([C][C]n23)=O)=[N])[O];228.0844:[c]1[c]c([c]c2c1c([C])c3C(C([C][C]n23)=O)=[N])[O] 240.089877624 CNP0236091 C14H12N2O2 79.0219:[C5H3O]+;146.0615:[C9H6NO+H]+H+;153.057:[C10H7N2-2H]+;155.0616:[C10H7N2]+;156.0626:[C10H7N2]+H+;163.0765:[C9H9N2O+H]+H+;179.0594:[C12H8N2-H]+;180.0675:[C12H8N2]+;181.0757:[C12H8N2]+H+;182.0791:[C12H8N2+H]+H+;199.0867:[C12H10N2O]+H+;200.0898:[C12H10N2O+H]+H+;209.0708:[C13H8N2O]+H+;227.0818:[C13H10N2O2]+H+;228.0844:[C13H10N2O2+H]+H+ UHFFFAOYSA JOBKYPJSHJHLBB 539.3137780620654 79.0219_28.5;146.0615_47.8;153.057_45.7;155.0616_178.4;156.0626_35.0;163.0765_31.4;179.0594_65.6;180.0675_46.4;181.0757_299.7;182.0791_45.7;199.0867_999.0;200.0898_142.7;209.0708_121.3;227.0818_692.2;228.0844_121.3 15 26 497 497_CNP0236091 0.5738469261189577 0.8490320935776398 InChI=1S/C14H12N2O2/c1-2-18-14(17)12-7-10-9-5-3-4-6-11(9)16-13(10)8-15-12/h3-8,16H,2H2,1H3 2449.0;2548.0;1324.0;1324.0;1574.0;1574.0;1225.0;1225.0;2549.0;1103.0;1103.0;1203.0;1303.0;1967.0;2067.0;1091.0;448.0;1224.0 2 79.0219:[c]([c])n[c][c][n];91.055:[c]([c][c][c][c][c])[c];127.0534:[C]([C])OC(c([c])n[c])=O;130.065:[c]1[c][c]c2c([c])[c]nc2[c]1;153.057:[c]1[c][c]c2c([c][c])c([c])nc2[c]1;154.065:[c]1[c][c]c2c([c][c])c([c])nc2[c]1;155.0616:[c]1[c][c]c2c([c])c([c][n])nc2[c]1;156.0626:[c]1[c][c]c2c([c])c([c][n])nc2[c]1;163.0765:[C]([C])OC([c][c][c][c][c][c][c])=O;179.0594:[c]1[c][c]c2c3[c]c([C])n[c]c3nc2[c]1;180.0675:[c]1[c][c]c2c3[c]c([C])n[c]c3nc2[c]1;181.0757:[c]1[c][c]c2c3[c]c([C])n[c]c3nc2[c]1;182.0791:[c]1[c][c]c2c3[c]c([C])n[c]c3nc2[c]1;199.0867:[C]([C])O[C]c1[c]c2[c]c([c][c])nc2[c]n1;200.0898:[C]([C])O[C]c1[c]c2[c]c([c][c])nc2[c]n1;209.0708:[c]1[c][c]c2c3[c]c([C]O[C])n[c]c3nc2[c]1;227.0818:[c]1[c][c]c2c3[c]c(C(=O)O[C])n[c]c3nc2[c]1;228.0844:[C]([C])OC(c1[c]c2c([c])c([c][c])nc2[c]n1)=O 240.089877624 CNP0326787 C14H12N2O2 79.0219:[C4H3N2]+;91.055:[C7H5+H]+H+;127.0534:[C6H7NO2+H]+H+;130.065:[C9H6N+H]+H+;153.057:[C11H7N]+;154.065:[C11H7N]+H+;155.0616:[C10H7N2]+;156.0626:[C10H7N2]+H+;163.0765:[C10H9O2+H]+H+;179.0594:[C12H7N2]+;180.0675:[C12H7N2]+H+;181.0757:[C12H7N2+H]+H+;182.0791:[C12H7N2+2H]+H+;199.0867:[C12H10N2O]+H+;200.0898:[C12H10N2O+H]+H+;209.0708:[C13H9N2O]+;227.0818:[C13H9N2O2+H]+H+;228.0844:[C13H11N2O2]+H+ UHFFFAOYSA KOVRZNUMIKACTB 536.2016502676411 79.0219_28.5;91.055_50.7;127.0534_33.5;130.065_36.4;153.057_45.7;154.065_471.0;155.0616_178.4;156.0626_35.0;163.0765_31.4;179.0594_65.6;180.0675_46.4;181.0757_299.7;182.0791_45.7;199.0867_999.0;200.0898_142.7;209.0708_121.3;227.0818_692.2;228.0844_121.3 18 26 497 497_CNP0326787 0.6261026279865631 0.8476371126701057 InChI=1S/C14H12N2O2/c1-2-18-14(17)12-7-10-9-5-3-4-6-11(9)16-13(10)8-15-12/h3-8,15H,2H2,1H3 2185.0;2284.0;1224.0;2551.0;1574.0;1574.0;1225.0;1225.0;2285.0;1103.0;1103.0;1203.0;1303.0;1967.0;2067.0;1091.0;448.0;1224.0 2 79.0219:[c]([c])n[c][c][n];91.055:[c]([c][c][c][c][c])[c];127.0534:[C]([C])OC(c([c])n[c])=O;130.065:[c]1[c][c]c([c]-[c][c][n])[c][c]1;153.057:[c]1[c][c]c2c([c][c])-c([c])nc2[c]1;154.065:[c]1[c][c]c(c-2[c][c]n[c][c]2)[c][c]1;155.0616:[c]1[c][c]c2c([c])-c([c][n])nc2[c]1;156.0626:[c]1[c][c]c2c([c])-c([c][n])nc2[c]1;163.0765:[C]([C])OC([c][c][c][c][c][c][c])=O;179.0594:[c]1[c][c]c2c-3[c]c([C])n[c]c3nc2[c]1;180.0675:[c]1[c][c]c2c-3[c]c([C])n[c]c3nc2[c]1;181.0757:[c]1[c][c]c2c-3[c]c([C])n[c]c3nc2[c]1;182.0791:[c]1[c][c]c2c-3[c]c([C])n[c]c3nc2[c]1;199.0867:[C]([C])O[C]c1[c]c-2[c]c([c][c])nc2[c]n1;200.0898:[C]([C])O[C]c1[c]c-2[c]c([c][c])nc2[c]n1;209.0708:[c]1[c][c]c2c-3[c]c([C]O[C])n[c]c3nc2[c]1;227.0818:[c]1[c][c]c2c-3[c]c(C(=O)O[C])n[c]c3nc2[c]1;228.0844:[C]([C])OC(c1[c]c-2c([c])c([c][c])nc2[c]n1)=O 240.089877624 CNP0120660 C14H12N2O2 79.0219:[C4H3N2]+;91.055:[C7H5+H]+H+;127.0534:[C6H8NO2]+H+;130.065:[C9H6N+H]+H+;153.057:[C11H6N]+H+;154.065:[C11H7N]+H+;155.0616:[C10H7N2]+;156.0626:[C10H7N2]+H+;163.0765:[C10H9O2+H]+H+;179.0594:[C12H7N2]+;180.0675:[C12H7N2]+H+;181.0757:[C12H7N2+H]+H+;182.0791:[C12H7N2+2H]+H+;199.0867:[C12H10N2O]+H+;200.0898:[C12H10N2O+H]+H+;209.0708:[C13H9N2O]+;227.0818:[C13H9N2O2+H]+H+;228.0844:[C13H11N2O2]+H+ UHFFFAOYSA QWWODAPIEHJFQG 535.3206575815345 79.0219_28.5;91.055_50.7;127.0534_33.5;130.065_36.4;153.057_45.7;154.065_471.0;155.0616_178.4;156.0626_35.0;163.0765_31.4;179.0594_65.6;180.0675_46.4;181.0757_299.7;182.0791_45.7;199.0867_999.0;200.0898_142.7;209.0708_121.3;227.0818_692.2;228.0844_121.3 18 26 497 497_CNP0120660 1.0 0.847057899274011 InChI=1S/C14H12N2O2/c1-2-18-14(17)12-8-10-11(16-12)6-5-9-4-3-7-15-13(9)10/h3-8,16H,2H2,1H3 2550.0;1225.0;1773.0;2067.0;1574.0;1574.0;1225.0;1225.0;1103.0;1103.0;1203.0;1303.0;1967.0;2067.0;1091.0;448.0;1224.0 2 91.055:[c]([c][c])c([c][c])[c];127.0534:[c]1[c][c]nc2c1[c][c][c][c]2;130.065:[c]1[c]c([c])[c]c2[c][c]nc12;146.0615:[C]([C])O[C]c1[c][c]c([c][c])n1;153.057:[c]([c][c])c1[c][c]c2c([c][c]n2)[c]1;154.065:[c]([c][c])c1[c][c]c2c([c][c]n2)[c]1;155.0616:[c]1[c][c]nc2c1[c][c]c(c2[c])[n];156.0626:[c]1[c][c]nc2c1[c][c]c(c2[c])[n];179.0594:[c]1[c][c]nc2c1[c][c]c3c2[c]c([C])n3;180.0675:[c]1[c][c]nc2c1[c][c]c3c2[c]c([C])n3;181.0757:[c]1[c][c]nc2c1[c][c]c3c2[c]c([C])n3;182.0791:[c]1[c][c]nc2c1[c][c]c3c2[c]c([C])n3;199.0867:[C]([C])O[C]c1[c]c2c([c][c][c]c2n[c])n1;200.0898:[C]([C])O[C]c1[c]c2c([c][c][c]c2n[c])n1;209.0708:[c]1[c][c]nc2c1[c][c]c3c2[c]c([C]O[C])n3;227.0818:[c]1[c][c]nc2c1[c][c]c3c2[c]c(C(=O)O[C])n3;228.0844:[C]([C])OC(c1[c]c2c([c][c]c([c])c2n[c])n1)=O 240.089877624 CNP0392659 C14H12N2O2 91.055:[C7H5+H]+H+;127.0534:[C9H5N]+;130.065:[C9H5N+2H]+H+;146.0615:[C9H9NO-H]+;153.057:[C11H7N]+;154.065:[C11H7N]+H+;155.0616:[C10H7N2]+;156.0626:[C10H7N2]+H+;179.0594:[C12H7N2]+;180.0675:[C12H7N2]+H+;181.0757:[C12H7N2+H]+H+;182.0791:[C12H7N2+2H]+H+;199.0867:[C12H10N2O]+H+;200.0898:[C12H10N2O+H]+H+;209.0708:[C13H9N2O]+;227.0818:[C13H9N2O2+H]+H+;228.0844:[C13H11N2O2]+H+ UHFFFAOYSA QGADNEJDVCPEPF 534.9548584778347 91.055_50.7;127.0534_33.5;130.065_36.4;146.0615_47.8;153.057_45.7;154.065_471.0;155.0616_178.4;156.0626_35.0;179.0594_65.6;180.0675_46.4;181.0757_299.7;182.0791_45.7;199.0867_999.0;200.0898_142.7;209.0708_121.3;227.0818_692.2;228.0844_121.3 17 26 497 497_CNP0392659 0.595400689053294 0.8361225873585869 InChI=1S/C14H12N2O2/c1-2-18-14(17)13-12-10(7-8-15-13)9-5-3-4-6-11(9)16-12/h3-8,16H,2H2,1H3 2548.0;1324.0;1324.0;1574.0;1574.0;1225.0;1225.0;1103.0;1103.0;1203.0;1303.0;1967.0;2067.0;1091.0;448.0;1224.0 2 91.055:[c]([c][c][c][c][c])[c];127.0534:[c]1[c][c]c2c([c])[c]nc2[c]1;130.065:[c]1[c][c]c2c([c])[c]nc2[c]1;153.057:[c]1[c][c]c2c([c][c])c([c])nc2[c]1;154.065:[c]1[c][c]c2c([c][c])c([c])nc2[c]1;155.0616:[c]1[c][c]c2c([c][c][n])[c]nc2[c]1;156.0626:[c]1[c][c]c2c([c][c][n])[c]nc2[c]1;179.0594:[c]1[c][c]c2c3[c][c]nc(c3nc2[c]1)[C];180.0675:[c]1[c][c]c2c3[c][c]nc(c3nc2[c]1)[C];181.0757:[c]1[c][c]c2c3[c][c]nc(c3nc2[c]1)[C];182.0791:[c]1[c][c]c2c3[c][c]nc(c3nc2[c]1)[C];199.0867:[C]([C])O[C]c1c2c([c][c]n1)[c]c([c][c])n2;200.0898:[C]([C])O[C]c1c2c([c][c]n1)[c]c([c][c])n2;209.0708:[c]1[c][c]c2c3[c][c]nc(c3nc2[c]1)[C]O[C];227.0818:[c]1[c][c]c2c3[c][c]nc(c3nc2[c]1)C(=O)O[C];228.0844:[C]([C])OC(c1c2c([c][c]n1)c([c])c([c][c])n2)=O 240.089877624 CNP0229326 C14H12N2O2 91.055:[C7H5+H]+H+;127.0534:[C9H6N-H]+;130.065:[C9H6N+H]+H+;153.057:[C11H7N]+;154.065:[C11H7N]+H+;155.0616:[C10H7N2]+;156.0626:[C10H7N2]+H+;179.0594:[C12H7N2]+;180.0675:[C12H7N2]+H+;181.0757:[C12H7N2+H]+H+;182.0791:[C12H7N2+2H]+H+;199.0867:[C12H10N2O]+H+;200.0898:[C12H10N2O+H]+H+;209.0708:[C13H9N2O]+;227.0818:[C13H9N2O2+H]+H+;228.0844:[C13H11N2O2]+H+ UHFFFAOYSA CFXOOHNXLDSCHT 528.0487210778524 91.055_50.7;127.0534_33.5;130.065_36.4;153.057_45.7;154.065_471.0;155.0616_178.4;156.0626_35.0;179.0594_65.6;180.0675_46.4;181.0757_299.7;182.0791_45.7;199.0867_999.0;200.0898_142.7;209.0708_121.3;227.0818_692.2;228.0844_121.3 16 26 497 497_CNP0229326 0.6129677608820495 0.8200416981657727 InChI=1S/C14H12N2O2/c1-17-11-7-3-5-9-13(11)14-10(16-15-9)6-4-8-12(14)18-2/h3-8H,1-2H3 2448.0;2346.0;1584.0;1784.0;2450.0;2448.0;920.0;1586.0;1586.0;1686.0;1324.0;1786.0;360.0;460.0;1224.0 2 79.0219:[c]([c])nn[c][c];146.0615:[c]1[c][c]c(c(c1[n])[c][c])O[C];153.057:[c]([c])c1[c]c2c([c][c][c][c]2)nn1;155.0616:[c]([c])c1[c]c2c([c][c][c][c]2)nn1;156.0626:[c]([c])[c][c]c1[c][c][c][c]c1O[C];163.0765:[c]([c])c([c][c]c([c][c])O[C])O[C];179.0594:[c]1[c][c][c]c2c1nnc3[c][c][c][c]c32;180.0675:[c]1[c][c][c]c([c]1)c2[c][c][c][c]c2O[C];181.0757:[c]1[c][c][c]c([c]1)c2[c][c][c][c]c2O[C];182.0791:[c]1[c][c][c]c([c]1)c2[c][c][c][c]c2O[C];199.0867:[c]([c][c])c1[c]c2c([c][c][c]c2O[C])nn1;200.0898:[c]1[c][c]c(c([c]1)c2[c][c][c][c]c2O[C])[O];209.0708:[c]1[c][c][c]c2c1nnc3[c][c][c]c(c32)O[C];227.0818:[c]1[c][c]c(c2c1nnc3[c][c][c]c(c32)O[C])[O];228.0844:[c]1[c][c]c(c2c1nnc([c])c2c([c])O[C])O[C] 240.089877624 CNP0385590 C14H12N2O2 79.0219:[C4H2N2]+H+;146.0615:[C9H6NO+H]+H+;153.057:[C10H4N2]+H+;155.0616:[C10H4N2+2H]+H+;156.0626:[C11H8O]+;163.0765:[C10H10O2]+H+;179.0594:[C12H4N2+2H]+H+;180.0675:[C13H8O]+;181.0757:[C13H8O]+H+;182.0791:[C13H8O+H]+H+;199.0867:[C12H9N2O+H]+H+;200.0898:[C13H9O2+2H]+H+;209.0708:[C13H8N2O]+H+;227.0818:[C13H9N2O2+H]+H+;228.0844:[C13H11N2O2]+H+ UHFFFAOYSA DKHBOZGVMLZLLL 517.8929220354107 79.0219_28.5;146.0615_47.8;153.057_45.7;155.0616_178.4;156.0626_35.0;163.0765_31.4;179.0594_65.6;180.0675_46.4;181.0757_299.7;182.0791_45.7;199.0867_999.0;200.0898_142.7;209.0708_121.3;227.0818_692.2;228.0844_121.3 15 26 497 497_CNP0385590 0.5528624742155936 0.8117925529166858 InChI=1S/C14H12N2O2/c17-13(18)6-5-12-14-10(7-8-15-12)9-3-1-2-4-11(9)16-14/h1-4,7-8,16H,5-6H2,(H,17,18) 2548.0;1324.0;1324.0;1574.0;1573.0;1225.0;1225.0;1772.0;448.0;348.0;348.0;1784.0;2067.0;1584.0;1224.0;1224.0 2 91.055:[c]([c][c][c][c][c])[c];127.0534:[c]1[c][c]c2c([c])[c]nc2[c]1;130.065:[c]1[c][c]c2c([c])[c]nc2[c]1;153.057:[c]1[c][c]c2c([c][c])c([c])nc2[c]1;154.065:[c]1[c][c]c2c([c])c([c][C])nc2[c]1;155.0616:[c]1[c][c]c2c([c][c][n])[c]nc2[c]1;156.0626:[c]1[c][c]c2c([c][c][n])[c]nc2[c]1;179.0594:[c]([c])c1c([c])c2[c][c]nc([C][C])c2n1;180.0675:[c]1[c][c]c2c3[c][c]nc([C])c3nc2[c]1;181.0757:[c]1[c][c]c2c3[c][c]nc([C])c3nc2[c]1;182.0791:[c]1[c][c]c2c3[c][c]nc([C])c3nc2[c]1;199.0867:[c]([c])c1[c]c2[c][c]nc([C][C][C]=O)c2n1;200.0898:[c]([c])c1[c]c2[c][c]nc([C][C][C][O])c2n1;209.0708:[c]([c])c1c([c])c2[c][c]nc([C][C][C]=O)c2n1;227.0818:[c]([c])c1c([c])c2[c][c]nc([C][C]C(=O)[O])c2n1;228.0844:[c]([c])c1c([c])c2[c][c]nc([C][C]C(=O)[O])c2n1 240.089877624 CNP0314622 C14H12N2O2 91.055:[C7H5+H]+H+;127.0534:[C9H6N-H]+;130.065:[C9H6N+H]+H+;153.057:[C11H7N]+;154.065:[C11H8N]+;155.0616:[C10H7N2]+;156.0626:[C10H7N2]+H+;179.0594:[C12H9N2-2H]+;180.0675:[C12H9N2-H]+;181.0757:[C12H9N2]+;182.0791:[C12H9N2]+H+;199.0867:[C12H8N2O+2H]+H+;200.0898:[C12H10N2O+H]+H+;209.0708:[C13H9N2O]+;227.0818:[C13H11N2O2]+;228.0844:[C13H11N2O2]+H+ UHFFFAOYSA CNUHEVWYPKFJHH 512.6832187399565 91.055_50.7;127.0534_33.5;130.065_36.4;153.057_45.7;154.065_471.0;155.0616_178.4;156.0626_35.0;179.0594_65.6;180.0675_46.4;181.0757_299.7;182.0791_45.7;199.0867_999.0;200.0898_142.7;209.0708_121.3;227.0818_692.2;228.0844_121.3 16 26 497 497_CNP0314622 0.5839431749985763 0.7387662062766174 InChI=1S/C14H12N2O2/c1-17-13-7-11-12(8-14(13)18-2)16-10-6-4-3-5-9(10)15-11/h3-8H,1-2H3 1684.0;2450.0;2650.0;2448.0;1324.0;2650.0;1224.0;1324.0;920.0;1324.0;360.0;460.0;1224.0 2 79.0219:[c]([c])c([c])O[C];127.0534:[c]1[c][c][c]c([c]1)nc([c])[c];130.065:[c]1[c][c][c]c([c]1)nc([c])[c];146.0615:[c]([c][c])[c][c]n[c][c][c]O[C];153.057:[c]1[c][c]c2c([c]1)nc([c])c([c])n2;154.065:c([c]c([c]O[C])O[C])([c][n])[n];155.0616:[c]1[c][c]c2c([c]1)nc([c])c([c])n2;156.0626:[c]1[c][c]c2c([c]1)nc([c])c([c])n2;179.0594:[c]1[c][c]c2c([c]1)nc3[c][c][c][c]c3n2;199.0867:[c]1[c][c]c2c([c]1)nc([c][c]O[C])c([c])n2;209.0708:[c]1[c][c]c2c([c]1)nc3[c]c([c][c]c3n2)O[C];227.0818:[c]1[c][c]c2c([c]1)nc3[c]c(c([c]c3n2)[O])O[C];228.0844:[c]([c])c1c([c])nc2[c]c(c([c]c2n1)O[C])O[C] 240.089877624 CNP0142443 C14H12N2O2 79.0219:[C5H4O-H]+;127.0534:[C9H5N]+;130.065:[C9H5N+2H]+H+;146.0615:[C9H8NO]+;153.057:[C10H6N2-H]+;154.065:[C7H7N2O2+2H]+H+;155.0616:[C10H6N2]+H+;156.0626:[C10H6N2+H]+H+;179.0594:[C12H4N2+2H]+H+;199.0867:[C12H9N2O+H]+H+;209.0708:[C13H8N2O]+H+;227.0818:[C13H9N2O2+H]+H+;228.0844:[C13H11N2O2]+H+ UHFFFAOYSA YQIADNJBCIVZAI 466.5638224560976 79.0219_28.5;127.0534_33.5;130.065_36.4;146.0615_47.8;153.057_45.7;154.065_471.0;155.0616_178.4;156.0626_35.0;179.0594_65.6;199.0867_999.0;209.0708_121.3;227.0818_692.2;228.0844_121.3 13 26 497 497_CNP0142443 0.5434304767340598 0.6835184524130408 InChI=1S/C14H12N2O2/c17-10-12-1-5-13(6-2-12)16-15-9-11-3-7-14(18)8-4-11/h1-10,16,18H 1324.0;1148.0;1784.0;1584.0;1572.0;2648.0;1784.0;1684.0;1584.0;1572.0;1224.0;1224.0;1584.0;1224.0;1224.0 2 79.0219:[c][c]c([c])[C]=O;91.055:[c]1[c]c([c][c][c]1)[C];153.057:[c]1[c]c([c][c][c]1)[C]=N[N]c([c])[c];155.0616:[c]1[c]c([c][c][c]1)[C]=N[N]c([c])[c];156.0626:[c]1[c][c][c][c]c1[N]N=[C]c([c])[c];163.0765:[c]([c][c][C]=N[N]c([c])[c])c([c])[O];179.0594:[c]([c])c([c][c])[N]N=[C]c1[c][c][c][c][c]1;180.0675:[c]([c])c([c][c])[N]N=[C]c1[c][c][c][c][c]1;181.0757:[c]([c])c([c][c])[N]N=[C]c1[c][c][c][c][c]1;182.0791:[c]1[c][c][c][c]c1[N]N=[C]c([c][c])[c][c];199.0867:[c]1[c]c([c][c]c1[N]N=[C]c([c])[c][c])[C]=O;200.0898:[c]([c])c([c][c])[N]N=[C]c1[c][c]c([c][c]1)[O];209.0708:[c]([c][c][C]=O)c([c])[N]N=[C]c1[c][c][c][c][c]1;227.0818:[c]([c][c][C]=O)c([c])[N]N=[C]c1[c][c]c([c][c]1)[O];228.0844:[c]([c][c][C]=O)c([c])[N]N=[C]c1[c][c]c([c][c]1)[O] 240.089877624 CNP0412864 C14H12N2O2 79.0219:[C5H4O-H]+;91.055:[C7H5+H]+H+;153.057:[C10H7N2-2H]+;155.0616:[C10H7N2]+;156.0626:[C10H8N2]+;163.0765:[C9H8N2O+2H]+H+;179.0594:[C12H9N2-2H]+;180.0675:[C12H9N2-H]+;181.0757:[C12H9N2]+;182.0791:[C12H10N2]+;199.0867:[C12H10N2O]+H+;200.0898:[C12H11N2O]+H+;209.0708:[C13H9N2O]+;227.0818:[C13H11N2O2]+;228.0844:[C13H11N2O2]+H+ UHFFFAOYSA YLWMWIDVEMNSMX 431.6724007780297 79.0219_28.5;91.055_50.7;153.057_45.7;155.0616_178.4;156.0626_35.0;163.0765_31.4;179.0594_65.6;180.0675_46.4;181.0757_299.7;182.0791_45.7;199.0867_999.0;200.0898_142.7;209.0708_121.3;227.0818_692.2;228.0844_121.3 15 26 497 497_CNP0412864 0.5124222990049033 0.6769707327137777 InChI=1S/C14H12N2O2/c17-7-9-3-1-5-11-13(9)16-12-6-2-4-10(8-18)14(12)15-11/h1-6,17-18H,7-8H2 2450.0;1786.0;2448.0;1572.0;1684.0;1784.0;896.0;1584.0;1684.0;1784.0;1324.0;348.0;1224.0;1224.0 2 79.0219:[c]([c])c([c][n])[n];91.055:[c]1[c][c][c][c]c1[C];146.0615:[c]([c][c])c([C][O])[c]n[c][c][c];153.057:[c]1[c][c]c2c([c]1)nc([c][c])[c]n2;155.0616:[c]1[c][c]c2c(c1[C])nc([c])[c]n2;156.0626:[c]1[c][c]c2c(c1[C])nc([c])[c]n2;179.0594:[c]1[c][c]c2c([c]1)nc3[c][c][c][c]c3n2;180.0675:[c][c][c]c1[c]nc2[c][c][c]c([C])c2n1;181.0757:[c][c][c]c1[c]nc2[c][c][c]c([C])c2n1;182.0791:[c][c][c]c1[c]nc2[c][c][c]c([C])c2n1;199.0867:[c][c][c]c1[c]nc2[c][c][c]c([C][O])c2n1;209.0708:[c]1[c][c]c2c([c]1)nc3[c][c][c]c([C][O])c3n2;227.0818:[c]1[c][c]c2c(c1[C][O])nc([c])c(c([c])[C][O])n2;228.0844:[c]1[c][c]c2c(c1[C][O])nc([c])c(c([c])[C][O])n2 240.089877624 CNP0229763 C14H12N2O2 79.0219:[C4H2N2]+H+;91.055:[C7H4+2H]+H+;146.0615:[C9H8NO]+;153.057:[C10H4N2]+H+;155.0616:[C10H5N2+H]+H+;156.0626:[C10H5N2+2H]+H+;179.0594:[C12H4N2+2H]+H+;180.0675:[C12H7N2]+H+;181.0757:[C12H7N2+H]+H+;182.0791:[C12H7N2+2H]+H+;199.0867:[C12H9N2O+H]+H+;209.0708:[C13H8N2O]+H+;227.0818:[C13H11N2O2]+;228.0844:[C13H11N2O2]+H+ UHFFFAOYSA WFYLTIMBLPIRRU 427.53722363361743 79.0219_28.5;91.055_50.7;146.0615_47.8;153.057_45.7;155.0616_178.4;156.0626_35.0;179.0594_65.6;180.0675_46.4;181.0757_299.7;182.0791_45.7;199.0867_999.0;209.0708_121.3;227.0818_692.2;228.0844_121.3 14 26 497 497_CNP0229763 0.5422802910679337 0.6682019845618135 InChI=1S/C14H12N2O2/c1-17-9-3-5-11-13(7-9)15-12-6-4-10(18-2)8-14(12)16-11/h3-8H,1-2H3 2450.0;1324.0;360.0;2448.0;460.0;1584.0;1224.0;1784.0;2548.0;920.0 2 79.0219:c([c])(c([c])[n])[n];146.0615:[c]([c])[c]n[c][c]c([c][c])O[C];153.057:[c]1[c][c][c]c2c1nc([c])c([c])n2;155.0616:[c]1[c][c][c]c2c1nc([c])c([c])n2;156.0626:[c]([c])c1c([c])nc([c][c])c([c])n1;179.0594:[c]1[c][c][c]c2c1nc3[c][c][c][c]c3n2;199.0867:[c]([c])c1c([c])nc2[c][c]c([c]c2n1)O[C];209.0708:[c]1[c][c][c]c2c1nc3[c]c([c][c]c3n2)O[C];227.0818:[c]1[c]c([c]c2c1nc3[c]c([c][c]c3n2)O[C])[O];228.0844:[c]1[c]c([c]c2c1nc([c][c]O[C])c([c])n2)O[C] 240.089877624 CNP0032799 C14H12N2O2 79.0219:[C4H2N2]+H+;146.0615:[C9H8NO]+;153.057:[C10H4N2]+H+;155.0616:[C10H4N2+2H]+H+;156.0626:[C10H6N2+H]+H+;179.0594:[C12H4N2+2H]+H+;199.0867:[C12H9N2O+H]+H+;209.0708:[C13H8N2O]+H+;227.0818:[C13H9N2O2+H]+H+;228.0844:[C13H11N2O2]+H+ UHFFFAOYSA RPAJPBQTMCLQME 421.9993679207054 79.0219_28.5;146.0615_47.8;153.057_45.7;155.0616_178.4;156.0626_35.0;179.0594_65.6;199.0867_999.0;209.0708_121.3;227.0818_692.2;228.0844_121.3 10 26 497 497_CNP0032799 0.5224899300055491 0.6682019845618135 InChI=1S/C14H12N2O2/c1-17-9-6-7-10-12(8-9)16-14-11(15-10)4-3-5-13(14)18-2/h3-8H,1-2H3 2450.0;1324.0;360.0;2448.0;460.0;1584.0;1224.0;1784.0;2548.0;920.0 2 79.0219:[c]([c])c([c][n])[n];146.0615:[c]([c])[c]n[c][c][c]c([c])O[C];153.057:[c]([c])c1[c]nc2[c][c][c][c]c2n1;155.0616:[c]([c])c1[c]nc2[c][c][c][c]c2n1;156.0626:[c]([c][c])c1[c]nc([c])c([c][c])n1;179.0594:[c]1[c][c][c]c2c1nc3[c][c][c][c]c3n2;199.0867:[c]1[c][c]c(c2c1nc([c][c])c([c])n2)O[C];209.0708:[c]1[c][c]c(c2c1nc3[c][c][c][c]c3n2)O[C];227.0818:[c]1[c][c]c(c2c1nc3[c][c]c([c]c3n2)[O])O[C];228.0844:[c]1[c]c([c]c2c1nc([c])c(c([c])O[C])n2)O[C] 240.089877624 CNP0216602 C14H12N2O2 79.0219:[C4H2N2]+H+;146.0615:[C9H8NO]+;153.057:[C10H4N2]+H+;155.0616:[C10H4N2+2H]+H+;156.0626:[C10H6N2+H]+H+;179.0594:[C12H4N2+2H]+H+;199.0867:[C12H9N2O+H]+H+;209.0708:[C13H8N2O]+H+;227.0818:[C13H9N2O2+H]+H+;228.0844:[C13H11N2O2]+H+ UHFFFAOYSA CXHKQNZBSNIFHR 421.9993679207054 79.0219_28.5;146.0615_47.8;153.057_45.7;155.0616_178.4;156.0626_35.0;179.0594_65.6;199.0867_999.0;209.0708_121.3;227.0818_692.2;228.0844_121.3 10 26 497 497_CNP0216602 0.5252811107894657 0.6580754106558749 InChI=1S/C14H12N2O2/c1-17-11-7-3-5-9-13(11)15-10-6-4-8-12(18-2)14(10)16-9/h3-8H,1-2H3 2450.0;1324.0;360.0;2448.0;460.0;1584.0;1224.0;1784.0;920.0 2 79.0219:[c]([c])c([c][n])[n];146.0615:[c]([c][c])[c]n[c]c([c][c])O[C];153.057:[c]([c])c1[c]nc2[c][c][c][c]c2n1;155.0616:[c]([c])c1[c]nc2[c][c][c][c]c2n1;179.0594:[c]1[c][c][c]c2c1nc3c([c][c][c][c]3)n2;199.0867:[c]([c][c])c1[c]nc2[c][c][c]c(c2n1)O[C];209.0708:[c]1[c][c][c]c2c1nc3c([c][c][c]c3O[C])n2;227.0818:[c]1[c][c]c(c2c1nc3c([c][c][c]c3O[C])n2)[O];228.0844:[c]1[c][c]c(c2c1nc(c([c])n2)c([c])O[C])O[C] 240.089877624 CNP0260396 C14H12N2O2 79.0219:[C4H2N2]+H+;146.0615:[C9H8NO]+;153.057:[C10H4N2]+H+;155.0616:[C10H4N2+2H]+H+;179.0594:[C12H4N2+2H]+H+;199.0867:[C12H9N2O+H]+H+;209.0708:[C13H8N2O]+H+;227.0818:[C13H9N2O2+H]+H+;228.0844:[C13H11N2O2]+H+ UHFFFAOYSA SFNYAHCOEPIPGO 415.6039846589949 79.0219_28.5;146.0615_47.8;153.057_45.7;155.0616_178.4;179.0594_65.6;199.0867_999.0;209.0708_121.3;227.0818_692.2;228.0844_121.3 9 26 497 497_CNP0260396 0.5233778502857133 0.650761901237539 InChI=1S/C14H12N2O2/c17-13(11-7-3-4-8-15-11)12-9-5-1-2-6-10(9)16-14(12)18/h1-8,12-13,17H,(H,16,18) 1773.0;1101.0;753.0;1977.0;2143.0;1378.0;808.0;918.0;1977.0;1224.0;2077.0;2343.0 2 79.0219:[c][c][c][c][C][O];91.055:[c]1[c][c]c([c][c]1)[C];127.0534:[C]([c]n[c])([C]C(=[N])[O])[O];146.0615:[c]1[c][c]c2c([c]1)N=C([C]2[C])[O];153.057:[c]([c])nc([c])[C]([C]C(=[N])[O])[O];154.065:[c]([c])nc([c])[C]([C]C(=[N])[O])[O];163.0765:[c]1[c][c]c([c][c]1)[C]([C]([c])[O])[C][O];199.0867:[c]1[c][c]c([c][c]1)[C][C](c2[c][c][c][c]n2)[O];200.0898:[c]1[c][c]c([c][c]1)[C]([C]([c][c][c][c])[O])[C][O];209.0708:[c]1[c][c]c([c][c]1)[C]([C]c2[c][c][c][c]n2)[C][O];227.0818:[c]1[c][c]c([c][c]1)[C]([C](c2[c][c][c][c]n2)[O])[C][O];228.0844:[c]1[c][c]c([C]([C]2c([c])c([c][c])N=C2[O])[O])n[c]1 240.089877624 CNP0062501 C14H12N2O2 79.0219:[C5H5O-2H]+;91.055:[C7H5+H]+H+;127.0534:[C5H5N2O2+H]+H+;146.0615:[C9H6NO+H]+H+;153.057:[C7H7N2O2+H]+H+;154.065:[C7H7N2O2+2H]+H+;163.0765:[C10H8O2+2H]+H+;199.0867:[C13H11NO+H]+H+;200.0898:[C13H11O2]+H+;209.0708:[C14H9NO+H]+H+;227.0818:[C14H12NO2]+H+;228.0844:[C13H11N2O2]+H+ UHFFFAOYSA IXJRGJDYKUXJDM 410.9851771380268 79.0219_28.5;91.055_50.7;127.0534_33.5;146.0615_47.8;153.057_45.7;154.065_471.0;163.0765_31.4;199.0867_999.0;200.0898_142.7;209.0708_121.3;227.0818_692.2;228.0844_121.3 12 26 497 497_CNP0062501 0.5063490483015616 0.6466109427404748 InChI=1S/C14H12N2O2/c17-13-8-4-1-2-5-9(8)15-12-11(13)10-6-3-7-16(10)14(12)18/h1-2,4-5,10H,3,6-7H2,(H,15,17) 1877.0;1596.0;1439.0;1639.0;1670.0;1549.0;1670.0;2077.0;1549.0;1349.0;1449.0;1353.0;653.0;753.0 2 79.0219:[c]([c])[c][c]c=O;91.055:[c]1[c][c]c([c][c]1)[c];127.0534:[c]1[c][c]c2c([c]1)n[c][c][c]2;130.065:[c]1[c][c]c2c([c]1)n[c][c][c]2;146.0615:[c]1[c][c]c(c([c]1)[n])c([c][C])=O;153.057:[C]1([C])c(c(C(N1[C])=O)[n])c=O;156.0626:[c]1[c][c]c([c][c]1)c([c][C][C][C])=O;163.0765:[C]1[C][C][N][C]1c2[c]n[c][c]c2=O;182.0791:[c]1[c][c][c]c([c]1)n[c][c][C]2[C][C][C][N]2;199.0867:[c]1[c][c]c2c([c]1)n[c]c([C]([C])[N][C])c2=O;200.0898:[c]1[c][c]c2c([c]1)n[c]c([C]([C])[N][C])c2=O;209.0708:[c]1[c][c]c([c][c]1)[c]c2[C]3[C][C][C]N3C([c]2)=O;227.0818:[c]1[c][c]c2c([c]1)nc3c([C]([C][C])[N]C3=O)c2=O;228.0844:[c]1[c][c]c2c([c]1)nc3c([C]([C][C])[N]C3=O)c2=O 240.089877624 CNP0253138 C14H12N2O2 79.0219:[C5H2O]+H+;91.055:[C7H4+2H]+H+;127.0534:[C9H5N]+;130.065:[C9H5N+2H]+H+;146.0615:[C9H6NO+H]+H+;153.057:[C7H6N2O2+2H]+H+;156.0626:[C11H9O-H]+;163.0765:[C9H8N2O+2H]+H+;182.0791:[C12H12N2-2H]+;199.0867:[C12H10N2O]+H+;200.0898:[C12H10N2O+H]+H+;209.0708:[C14H11NO]+;227.0818:[C13H10N2O2]+H+;228.0844:[C13H10N2O2+H]+H+ UHFFFAOYSA VYLAPYUNNFFQHG 408.3636616344851 79.0219_28.5;91.055_50.7;127.0534_33.5;130.065_36.4;146.0615_47.8;153.057_45.7;156.0626_35.0;163.0765_31.4;182.0791_45.7;199.0867_999.0;200.0898_142.7;209.0708_121.3;227.0818_692.2;228.0844_121.3 14 26 497 497_CNP0253138 0.5288940284955791 0.6341727250355107 InChI=1S/C14H12N2O2/c17-13-8-4-1-2-5-9(8)15-12-10-6-3-7-16(10)14(18)11(12)13/h1-2,4-5,10H,3,6-7H2,(H,15,17) 1877.0;1596.0;1439.0;1613.0;1713.0;1549.0;2077.0;1549.0;1349.0;1449.0;1353.0;653.0;753.0 2 79.0219:[c]([c])[c][c]c=O;91.055:[c]1[c][c]c([c][c]1)[c];127.0534:[c]1[c][c]c2c([c]1)n[c][c][c]2;130.065:[c]1[c][c][c]c([c]1)n[c][C][C];146.0615:[c]1[c][c]c(c([c]1)n[c][C])c=O;153.057:[C]1([C])c(c(c=O)C(N1[C])=O)[n];163.0765:[C]1[C][C][N][C]1c2[c]c([c][c]n2)=O;182.0791:[c]1[c][c][c]c([c]1)nc([C]2[C][C][C][N]2)[c];199.0867:[c]1[c][c]c2c([c]1)nc([C]([C])[N][C])[c]c2=O;200.0898:[c]1[c][c]c2c([c]1)nc([C]([C])[N][C])[c]c2=O;209.0708:[c]1[c][c]c([c][c]1)[c]c2[c][C]3[C][C][C]N3C2=O;227.0818:[c]1[c][c]c2c([c]1)nc3[C]([C][C])[N]C(c3c2=O)=O;228.0844:[c]1[c][c]c2c([c]1)nc3[C]([C][C])[N]C(c3c2=O)=O 240.089877624 CNP0359164 C14H12N2O2 79.0219:[C5H2O]+H+;91.055:[C7H4+2H]+H+;127.0534:[C9H5N]+;130.065:[C9H8N]+;146.0615:[C9H6NO+H]+H+;153.057:[C7H6N2O2+2H]+H+;163.0765:[C9H8N2O+2H]+H+;182.0791:[C12H12N2-2H]+;199.0867:[C12H10N2O]+H+;200.0898:[C12H10N2O+H]+H+;209.0708:[C14H11NO]+;227.0818:[C13H10N2O2]+H+;228.0844:[C13H10N2O2+H]+H+ UHFFFAOYSA SQGVQVNTJFVDQL 400.5083721698824 79.0219_28.5;91.055_50.7;127.0534_33.5;130.065_36.4;146.0615_47.8;153.057_45.7;163.0765_31.4;182.0791_45.7;199.0867_999.0;200.0898_142.7;209.0708_121.3;227.0818_692.2;228.0844_121.3 13 26 497 497_CNP0359164 0.5233031352006271 0.6129766706071132 InChI=1S/C14H12N2O2/c17-14(16-10-5-6-11(8-10)18-16)13-7-9-3-1-2-4-12(9)15-13/h1-7,10-11,15H,8H2 1325.0;1148.0;1278.0;1148.0;1378.0;1378.0;405.0;696.0;1325.0;796.0 2 91.055:[c]1[c][c]c([c])[c][c]1;127.0534:[c]1[c][c]c2[c]c([C])nc2[c]1;130.065:[c]1[c][c]c2[c]c([C])nc2[c]1;146.0615:[c]1[c][c]c2[c]c([C]=O)nc2[c]1;153.057:[C]1=[C][C]2[C][C]1ON2C([c][n])=O;199.0867:[c]1[c][c]c2[c]c(C([N][C][C][C])=O)nc2[c]1;200.0898:[c]1[c][c]c2[c]c(C([N][C][C][C])=O)nc2[c]1;209.0708:[c]1[c][c]c2[c]c(C([N][C][C]=[C][C])=O)nc2[c]1;227.0818:[c]1[c][c]c2[c]c(C(N3[C][C]=[C][C]O3)=O)nc2[c]1;228.0844:[c]1[c][c]c2[c]c(C(N3[C][C]=[C][C]O3)=O)nc2[c]1 240.089877624 CNP0071200 C14H12N2O2 91.055:[C7H5+H]+H+;127.0534:[C9H6N-H]+;130.065:[C9H6N+H]+H+;146.0615:[C9H6NO+H]+H+;153.057:[C7H7N2O2+H]+H+;199.0867:[C12H10N2O]+H+;200.0898:[C12H10N2O+H]+H+;209.0708:[C13H10N2O-H]+;227.0818:[C13H10N2O2]+H+;228.0844:[C13H10N2O2+H]+H+ UHFFFAOYSA RLJHSNIDGKRGLC 387.1221180463448 91.055_50.7;127.0534_33.5;130.065_36.4;146.0615_47.8;153.057_45.7;199.0867_999.0;200.0898_142.7;209.0708_121.3;227.0818_692.2;228.0844_121.3 10 26 497 497_CNP0071200 0.5155935706751886 0.5945253677236141 InChI=1S/C9H13ClN6/c1-4-12-7-13-6(10)14-8(15-7)16-9(2,3)5-11/h4H2,1-3H3,(H2,12,13,14,15,16) 1148.0;1115.0;958.0;958.0;1466.0;1700.0;448.0;951.0 2 79.0219:[C]([C])N=cn[c];84.9594:Cl[c]nc=[N];138.9912:[C]([C])(C#N)[N][c]n[c]Cl;163.0765:C([C])([C])(C#N)[N]c1n[c]n[c]n1;199.0867:[C]([C])N=cnc(Cl)n[c][N][C]([C])[C];200.0898:[C]([C])N=cnc(Cl)n[c][N][C]([C])[C];209.0708:[C]([C])N=cnc(Cl)n[c][N]C([C])([C])[C];227.0818:C([C])([C])(C#N)[N]c1nc(Cl)nc(=N[C])n1 240.089022096 CNP0174158 C9H13ClN6 79.0219:[C4H5N2-2H]+;84.9594:[C2ClN2-2H]+;138.9912:[C5H4ClN3-2H]+;163.0765:[C7H8N5]+H+;199.0867:[C8H12ClN4]+;200.0898:[C8H12ClN4]+H+;209.0708:[C9H12ClN4-2H]+;227.0818:[C8H10ClN6+H]+H+ UHFFFAOYSA MZZBPDKVEFVLFF 375.4692969921598 79.0219_28.5;84.9594_128.4;138.9912_62.8;163.0765_31.4;199.0867_999.0;200.0898_142.7;209.0708_121.3;227.0818_692.2 8 26 497 497_CNP0174158 0.47924066749855904 0.5932504330340074 InChI=1S/C14H12N2O2/c15-14-10-13(16(17)18)9-8-12(14)7-6-11-4-2-1-3-5-11/h1-10H,15H2 612.0;1324.0;1831.0;1529.0;1931.0;912.0;1224.0;1729.0;1224.0;1629.0;1324.0 2 91.055:[c]1[c][c][c]c([c]1)[C];127.0534:[c]1[c][c][c]c([c]1)[C]=[C][c][c];130.065:[C](=[C][c])c1[c][c][c][c]c1[N];153.057:[c]([c])[c][C]=[C]c1[c][c][c][c]c1[N];154.065:[c]([c])[c][C]=[C]c1[c][c][c][c]c1[N];155.0616:[c]1[c][c][c]c([c]1)[C]=[C]c([c])[c][N];199.0867:[c]([c])c([c])[C]=[C]c1[c][c]c([c]c1[N])N=O;200.0898:[c]([c])c([c])[C]=[C]c1[c][c]c([c]c1[N])N=O;209.0708:[c]1[c][c][c]c([c]1)[C]=[C]c2[c][c]c([c][c]2)N=O;227.0818:[c]([c])c([c][c])[C]=[C]c1[c][c]c([c]c1[N])N(=O)=O;228.0844:[c]([c])c([c][c])[C]=[C]c1[c][c]c([c]c1[N])N(=O)=O 240.089877624 CNP0131173 C14H12N2O2 91.055:[C7H6]+H+;127.0534:[C10H8-H]+;130.065:[C9H7N]+H+;153.057:[C11H9N-2H]+;154.065:[C11H9N-H]+;155.0616:[C11H10N-H]+;199.0867:[C12H10N2O]+H+;200.0898:[C12H10N2O+H]+H+;209.0708:[C14H10NO]+H+;227.0818:[C13H11N2O2]+;228.0844:[C13H11N2O2]+H+ UHFFFAOYSA GCHLVUFVBVRBJY 374.6641188490463 91.055_50.7;127.0534_33.5;130.065_36.4;153.057_45.7;154.065_471.0;155.0616_178.4;199.0867_999.0;200.0898_142.7;209.0708_121.3;227.0818_692.2;228.0844_121.3 11 26 497 497_CNP0131173 0.48265515312441754 0.590922398042161 InChI=1S/C14H12N2O2/c15-13-9-8-12(14(10-13)16(17)18)7-6-11-4-2-1-3-5-11/h1-10H,15H2 612.0;1324.0;1831.0;1931.0;1529.0;912.0;1224.0;1729.0;1224.0;1629.0;1529.0 2 91.055:[c]1[c][c][c]c([c]1)[C];127.0534:[c]1[c][c][c]c([c]1)[C]=[C][c][c];130.065:[C](=[C][c])c1[c][c]c([c][c]1)[N];153.057:[c]([c])[c][C]=[C]c1[c][c]c([c][c]1)[N];154.065:[c]([c])[c][C]=[C]c1[c][c]c([c][c]1)[N];155.0616:[c]([c])[c][C]=[C]c1[c][c]c([c][c]1)[N];199.0867:[c]([c])c([c])[C]=[C]c1[c][c]c([c]c1N=O)[N];200.0898:[c]([c])c([c])[C]=[C]c1[c][c]c([c]c1N=O)[N];209.0708:[c]1[c][c][c]c([c]1)[C]=[C]c2[c][c][c][c]c2N=O;227.0818:[c]([c])c([c][c])[C]=[C]c1[c][c]c([c]c1N(=O)=O)[N];228.0844:[c]([c])c([c][c])[C]=[C]c1[c][c]c([c]c1N(=O)=O)[N] 240.089877624 CNP0080031 C14H12N2O2 91.055:[C7H6]+H+;127.0534:[C10H8-H]+;130.065:[C9H7N]+H+;153.057:[C11H9N-2H]+;154.065:[C11H9N-H]+;155.0616:[C11H9N]+;199.0867:[C12H10N2O]+H+;200.0898:[C12H10N2O+H]+H+;209.0708:[C14H10NO]+H+;227.0818:[C13H11N2O2]+;228.0844:[C13H11N2O2]+H+ UHFFFAOYSA LKEBMAHZARCAPS 373.1938608765252 91.055_50.7;127.0534_33.5;130.065_36.4;153.057_45.7;154.065_471.0;155.0616_178.4;199.0867_999.0;200.0898_142.7;209.0708_121.3;227.0818_692.2;228.0844_121.3 11 26 497 497_CNP0080031 0.48248009777758 0.5654860835286355 InChI=1S/C11H16N2O2S/c12-11-5-3-10(4-6-11)9-16(14,15)13-7-1-2-8-13/h3-6H,1-2,7-9,12H2 577.0;1375.0;1846.0;1275.0;1846.0;653.0;753.0 2 91.055:[c]1[c]c([c][c][c]1)[C];146.0615:[C]1[C][C]N([C]1)S([C][c])=O;199.0867:[c]1[c]c([c][c]c1[N])[C]S([N][C][C])=O;200.0898:[C]1[C][C]N([C]1)S([C][c][c][c][c][N])=O;209.0708:[C]([C])[C][N]S([C]c1[c][c]c([c][c]1)[N])=O;227.0818:[C]([C])[C][N]S([C]c1[c][c]c([c][c]1)[N])(=O)=O;228.0844:[C]([C])[C][N]S([C]c1[c][c]c([c][c]1)[N])(=O)=O 240.093248752 CNP0144433 C11H16N2O2S 91.055:[C7H6]+H+;146.0615:[C6H10NOS+H]+H+;199.0867:[C9H12N2OS+2H]+H+;200.0898:[C9H14N2OS+H]+H+;209.0708:[C10H14N2OS-H]+;227.0818:[C10H14N2O2S]+H+;228.0844:[C10H14N2O2S+H]+H+ UHFFFAOYSA VNSKHALYBQZMFW 357.1296933120138 91.055_50.7;146.0615_47.8;199.0867_999.0;200.0898_142.7;209.0708_121.3;227.0818_692.2;228.0844_121.3 7 26 497 497_CNP0144433 0.473255118447737 0.4289756268522187 InChI=1S/C10H8N8/c1-17-9-7(4-15-17)10(14-5-13-9)18-8(12)6(2-11)3-16-18/h3-5H,12H2,1H3 853.0;853.0;2550.0;405.0;1225.0;1326.0 2 79.0219:[c]1[c]nnc1[N];146.0615:[c](C#N)c([N])n(-[c][c][c])n[c];163.0765:c12[c]nn([C])c1n[c]nc2-n[n];200.0898:[c]1[c]nn([c]1)-c2c3[c]nn([C])c3n[c]n2;227.0818:c1(C#N)[c]nn(c1[N])-c2c3[c]nnc3n[c]n2;228.0844:[c](C#N)c([N])n(-c1c2[c]nn([C])c2n[c]n1)[n] 240.087192256 CNP0196487 C10H8N8 79.0219:[C3H3N3-2H]+;146.0615:[C7H4N4+H]+H+;163.0765:[C6H5N6+H]+H+;200.0898:[C9H5N6+2H]+H+;227.0818:[C9H5N8+H]+H+;228.0844:[C9H7N8]+H+ UHFFFAOYSA KHYQHZOZSRMERS 270.9172489269648 79.0219_28.5;146.0615_47.8;163.0765_31.4;200.0898_142.7;227.0818_692.2;228.0844_121.3 6 26 497 497_CNP0196487 0.43604539431981637 1.0 InChI=1S/C15H12N2O3/c1-20-14(18)8-13-15(19)17-12-7-10-5-3-2-4-9(10)6-11(12)16-13/h2-7H,8H2,1H3,(H,17,19) 2141.0;1324.0;1761.0;753.0;1224.0;2241.0;1934.0;2034.0;2342.0;610.0;1453.0;710.0;1553.0;1934.0;2284.0;710.0;610.0;610.0;2342.0;2077.0;1001.0;1001.0;1101.0;1977.0;918.0;918.0;1684.0;1201.0;1101.0;1101.0;1001.0;753.0;1001.0;1672.0;1091.0;1091.0;1001.0;1058.0;1001.0;961.0;1201.0;1061.0;1291.0;448.0;348.0;348.0;448.0;1596.0;753.0;1213.0;1977.0;360.0;460.0;843.0;460.0;1224.0;1324.0 2 78.0342:[c]([c])[c][c][c][n];91.0543:[c]1[c][c][c]c([c]1)[c];99.0439:[c]([C][C]O[C])c=O;101.038:[c]([C]C(=O)O[C])[n];103.0543:[c]1[c][c]c([c])c([c]1)[c];106.0659:[c]([c][c])[c][c][c][c][n];117.0571:[c]([c])c1[c]c([c][c][c]1)[n];118.0635:[c]([c])c1[c]c([c][c][c]1)[n];119.0601:c1([c])[c]c(c([c][c]1)[n])[n];127.0546:[c]1[c][c]c2[c][c][c][c]c2[c]1;128.0497:c([C][C]O[C])(c([n])=O)[n];129.047:c([C]C(=O)O[C])(c=O)[n];129.0693:c([C][C]O[C])(c([n])=O)[n];130.0649:[c]([c])c1[c]c([c][c]c1[c])[n];134.0603:[c]([c][c])[c][c][c][c]nc=O;140.0499:[c]1[c][c]c2[c][c]c([c]c2[c]1)[n];141.057:[c]1[c][c]c2[c][c]c([c]c2[c]1)[n];142.0531:[c]1[c][c]c2[c][c]c([c]c2[c]1)[n];145.0649:[c]([c])c1[c]c(c([c]c1[c])[n])[n];146.06:[c]([c])c1[c]c([c][c][c]1)nc=O;152.0495:[c]1[c][c]c2[c]c([c][c]c2[c]1)n[c];153.0566:[c]1[c][c]c2[c]c([c][c]c2[c]1)n[c];154.0651:[c]1[c][c]c2[c]c([c][c]c2[c]1)n[c];155.0369:[c]([c])c1[c]c([c][c]c1[c])nc=O;155.0615:[c]1[c][c]c2[c]c(c([c]c2[c]1)[n])[n];156.0644:[c]1[c][c]c2[c]c(c([c]c2[c]1)[n])[n];162.0525:c1([c])c([c])nc(c([C][C]=O)n1)=O;164.0483:[c]1[c][c]c2[c]c([c][c]c2[c]1)n[c][C];165.0532:[c]1[c][c]c2[c]c([c][c]c2[c]1)n[c][C];166.0497:[c]1[c][c]c2[c]c(c([c]c2[c]1)[n])n[c];167.0622:[c]1[c][c]c2[c]c(c([c]c2[c]1)[n])n[c];168.0429:[c]1[c][c]c2[c][c]c([c]c2[c]1)nc=O;168.0625:[c]1[c][c]c2[c]c(c([c]c2[c]1)[n])n[c];172.0742:c1([c])[c]c2c([c][c]1)nc(c([C])n2)=O;179.06:[c]1[c][c]c2[c]c3c([c]c2[c]1)n[c][c]n3;180.0676:[c]1[c][c]c2[c]c3c([c]c2[c]1)n[c][c]n3;181.0758:[c]1[c][c]c2[c]c(c([c]c2[c]1)[n])n[c][C];182.0601:[c]1[c][c]c2[c]c([c][c]c2[c]1)n[c]c=O;182.079:[c]1[c][c]c2[c]c(c([c]c2[c]1)[n])n[c][C];183.0636:[c]1[c][c]c2[c]c(c([c]c2[c]1)nc=O)[n];184.1119:[c]1[c][c]c2[c]c(c([c]c2[c]1)[n])n[c][C];185.0712:[c]1[c][c]c2[c]c(c([c]c2[c]1)nc=O)[n];191.0612:[c]1[c][c]c2[c]c3c([c]c2[c]1)n[c]c([C])n3;197.0739:[c]1[c][c]c2[c]c3c([c]c2[c]1)nc([c]n3)=O;209.0705:[c]1[c][c]c2[c]c3c([c]c2[c]1)nc(c([C])n3)=O;210.0742:[c]1[c][c]c2[c]c3c([c]c2[c]1)nc(c([C])n3)=O;211.0772:[c]1[c][c]c2[c]c3c([c]c2[c]1)nc(c([C])n3)=O;212.1065:[c]1[c][c]c2[c]c([c][c]c2[c]1)n[c][C][C]O[C];227.0814:[c]1[c][c]c2[c]c([c][c]c2[c]1)n[c][C]C(=O)O[C];228.0847:[c]1[c][c]c2[c]c(c([c]c2[c]1)[n])n[c][C]C(=O)[O];229.0884:[c]([c])c1[c]c(c([c]c1[c])n[c][C]C(=O)O[C])[n];237.0658:[c]1[c][c]c2[c]c3c([c]c2[c]1)nc(c([C][C]=O)n3)=O;238.0687:[c]1[c][c]c2[c]c3c([c]c2[c]1)nc(c([C][C]=O)n3)=O;254.1174:[c]1[c][c]c2[c]c3c([c]c2[c]1)nc(c([C][C]O[C])n3)=O;255.0764:[c]1[c][c]c2[c]c3c([c]c2[c]1)nc(c([C]C(=O)[O])n3)=O;256.0796:[c]([c])c1[c]c2c([c]c1[c])nc([C]C(=O)O[C])c(n2)=O;257.0822:[c]([c])c1[c]c2c([c]c1[c])nc([C]C(=O)O[C])c(n2)=O 268.084792244 CNP0000212 C15H12N2O3 78.0342:[C5H4N]+;91.0543:[C7H5+H]+H+;99.0439:[C5H5O2+H]+H+;101.038:[C4H5NO2+H]+H+;103.0543:[C8H6]+H+;106.0659:[C7H6N+H]+H+;117.0571:[C8H5N+H]+H+;118.0635:[C8H5N+2H]+H+;119.0601:[C7H4N2+2H]+H+;127.0546:[C10H6]+H+;128.0497:[C5H6N2O2+H]+H+;129.047:[C5H5NO3+H]+H+;129.0693:[C5H6N2O2+2H]+H+;130.0649:[C9H6N+H]+H+;134.0603:[C8H6NO+H]+H+;140.0499:[C10H7N-H]+;141.057:[C10H7N]+;142.0531:[C10H7N]+H+;145.0649:[C9H6N2+2H]+H+;146.06:[C9H5NO+2H]+H+;152.0495:[C11H6N]+;153.0566:[C11H6N]+H+;154.0651:[C11H6N+H]+H+;155.0369:[C10H6NO-H]+;155.0615:[C10H7N2]+;156.0644:[C10H7N2]+H+;162.0525:[C8H4N2O2+H]+H+;164.0483:[C12H8N-2H]+;165.0532:[C12H8N-H]+;166.0497:[C11H7N2-H]+;167.0622:[C11H7N2]+;168.0429:[C11H7NO-H]+;168.0625:[C11H7N2]+H+;172.0742:[C10H6N2O+H]+H+;179.06:[C12H7N2]+;180.0676:[C12H7N2]+H+;181.0758:[C12H9N2]+;182.0601:[C12H6NO+H]+H+;182.079:[C12H9N2]+H+;183.0636:[C11H7N2O]+;184.1119:[C12H9N2+2H]+H+;185.0712:[C11H7N2O+H]+H+;191.0612:[C13H9N2-2H]+;197.0739:[C12H7N2O+H]+H+;209.0705:[C13H9N2O]+;210.0742:[C13H9N2O]+H+;211.0772:[C13H9N2O+H]+H+;212.1065:[C14H11NO+2H]+H+;227.0814:[C14H11NO2+H]+H+;228.0847:[C13H9N2O2+2H]+H+;229.0884:[C13H11N2O2+H]+H+;237.0658:[C14H8N2O2]+H+;238.0687:[C14H8N2O2+H]+H+;254.1174:[C15H12N2O2+H]+H+;255.0764:[C14H9N2O3+H]+H+;256.0796:[C14H11N2O3]+H+;257.0822:[C14H11N2O3+H]+H+ UHFFFAOYSA ASMQHDFMJKDMQZ 856.6673031400051 78.0342_3.4;91.0543_45.7;99.0439_2.9;101.038_3.3;103.0543_4.9;106.0659_5.8;117.0571_14.3;118.0635_4.2;119.0601_3.4;127.0546_27.8;128.0497_67.1;129.047_6.4;129.0693_15.0;130.0649_8.6;134.0603_12.8;140.0499_34.3;141.057_12.1;142.0531_9.3;145.0649_31.4;146.06_31.4;152.0495_3.2;153.0566_32.8;154.0651_485.2;155.0369_2.9;155.0615_157.0;156.0644_9.3;162.0525_3.9;164.0483_10.7;165.0532_3.6;166.0497_3.6;167.0622_10.7;168.0429_3.8;168.0625_3.2;172.0742_4.3;179.06_52.1;180.0676_30.7;181.0758_592.3;182.0601_40.7;182.079_66.4;183.0636_6.6;184.1119_3.9;185.0712_8.6;191.0612_10.7;197.0739_4.4;209.0705_206.9;210.0742_26.4;211.0772_3.9;212.1065_6.0;227.0814_999.0;228.0847_121.3;229.0884_10.0;237.0658_171.3;238.0687_22.8;254.1174_3.7;255.0764_713.6;256.0796_107.0;257.0822_11.4 57 83 770 770_CNP0000212 0.9559722172305696 0.9735746255273552 InChI=1S/C15H12N2O3/c1-8(18)13-14-10(7-12(17-13)15(19)20-2)9-5-3-4-6-11(9)16-14/h3-7,16H,1-2H3 2448.0;2548.0;2449.0;2549.0;1324.0;2549.0;2167.0;1224.0;1224.0;1324.0;2449.0;1573.0;1573.0;1324.0;2449.0;1773.0;1673.0;1968.0;1573.0;1324.0;1673.0;1685.0;896.0;796.0;696.0;696.0;1573.0;796.0;1325.0;1785.0;1325.0;2068.0;1968.0;1325.0;1968.0;1225.0;2168.0;1225.0;2649.0;1291.0;896.0;348.0;348.0;448.0;1291.0;448.0;2067.0;2167.0;360.0;460.0;843.0;448.0;1224.0;1324.0 2 78.0342:[c]([c])[c][c]n[c];91.0543:[c]([c][c][c][c][c])[c];101.038:[c]([c])c([c][c])[c][c][c];103.0543:[c]([c])c([c][c])[c][c][c];117.0571:[c]1[c][c]c2[c][c]nc2[c]1;118.0635:[c]([c])c([c][c])c([c][c])[n];127.0546:[C]([C])[c]n[c]C(=O)O[C];128.0497:[c]1[c][c]c2c([c])[c]nc2[c]1;129.047:[c]1[c][c]c2c([c])[c]nc2[c]1;130.0649:[c]1[c][c]c2c([c])[c]nc2[c]1;134.0603:[c]([c])[c][c]n[c][c]C([C])=O;140.0499:[c]1[c][c]c2c([c])c([c])nc2[c]1;141.057:[c]1[c][c]c2c([c])c([c])nc2[c]1;142.0531:C([C])([c]n[c]C(=O)O[C])=O;146.06:[c]([c][c])[c][c]n[c][c]C([C])=O;152.0495:[c]1[c]c(C(=O)O[C])n[c]c1[n];153.0566:[c]1[c][c]c2c([c])c([c][n])nc2[c]1;154.0651:[c]1[c][c]c2[c]c([c][C][C])nc2[c]1;155.0369:[c]1[c][c]c2[c]c([c][C]=O)nc2[c]1;155.0615:C([C])([c]nc([c])C(=O)O[C])=O;156.0644:[c]1[c][c]c2c([c])c([c][n])nc2[c]1;162.0525:C([C])(c1c([c][c]c([C]=O)n1)[n])=O;164.0483:[c]1[c][c]c2c3[c][c]n[c]c3nc2[c]1;165.0532:[c]1[c][c]c2c3[c][c]n[c]c3nc2[c]1;166.0497:[c]1[c][c]c2c3[c][c]n[c]c3nc2[c]1;167.0622:[c]1[c][c]c2c3[c][c]n[c]c3nc2[c]1;168.0429:[c]1[c][c]c2c([c])c([c][C]=O)nc2[c]1;168.0625:[c]1[c][c]c2c3[c][c]n[c]c3nc2[c]1;172.0742:[c]1[c][c]c2[c]c([c]C([C])=O)nc2[c]1;179.0213:[c]1[c][c]c2c([c]c([C]=O)[n])[c]nc2[c]1;179.06:C([C])(c1[c][c][c]c(C(=O)O[C])n1)=O;180.0676:[c]1[c][c]c2c([c])c(c([C][C])[n])nc2[c]1;181.0758:[c]1[c][c]c2c([c])c(c([C][C])[n])nc2[c]1;182.0601:[c]1[c][c]c2c([c])c([c]C([C])=O)nc2[c]1;182.079:[c]1[c][c]c2c([c])c(c([C][C])[n])nc2[c]1;183.0636:[c]1[c][c]c2c([c])c([c]C([C])=O)nc2[c]1;184.1119:[c]1[c][c]c2c([c])c(c([C][C])[n])nc2[c]1;185.0712:[c]1[c][c]c2[c]c(c(C([C])=O)[n])nc2[c]1;187.0862:[c]([c])c1c([c])c([c])c(c(C([C])=O)[n])n1;191.0612:[c]1[c][c]c2c3[c][c]nc([C][C])c3nc2[c]1;197.0739:[c]1[c][c]c2c3[c][c]nc([C]=O)c3nc2[c]1;209.0705:[c]1[c][c]c2c3[c][c]nc(C([C])=O)c3nc2[c]1;210.0742:[c]1[c][c]c2c3[c][c]nc(C([C])=O)c3nc2[c]1;211.0772:[c]1[c][c]c2c3[c][c]nc(C([C])=O)c3nc2[c]1;212.1065:[c]1[c][c]c2c3[c]c([C]O[C])n[c]c3nc2[c]1;227.0814:[c]1[c][c]c2c3[c]c(C(=O)O[C])n[c]c3nc2[c]1;228.0847:[c]([c])c1[c]c2[c]c(C(=O)O[C])nc([C][C])c2n1;229.0884:[c]([c])c1[c]c2[c]c(C(=O)O[C])nc([C][C])c2n1;237.0658:[c]1[c][c]c2c3[c]c([C]=O)nc(C([C])=O)c3nc2[c]1;238.0687:[c]1[c][c]c2c3[c]c([C]=O)nc(C([C])=O)c3nc2[c]1;254.1174:[c]1[c][c]c2c3[c]c(C(=O)O[C])nc([C][C])c3nc2[c]1;255.0764:[c]1[c][c]c2c3[c]c(C(=O)O[C])nc([C]=O)c3nc2[c]1;256.0796:[c]([c])c1c([c])c2[c]c(C(=O)O[C])nc(C([C])=O)c2n1;257.0822:[c]([c])c1c([c])c2[c]c(C(=O)O[C])nc(C([C])=O)c2n1 268.084792244 CNP0267452 C15H12N2O3 78.0342:[C5H4N]+;91.0543:[C7H5+H]+H+;101.038:[C8H5]+;103.0543:[C8H5+H]+H+;117.0571:[C8H5N+H]+H+;118.0635:[C8H6N+H]+H+;127.0546:[C6H6NO2+2H]+H+;128.0497:[C9H6N]+;129.047:[C9H6N]+H+;130.0649:[C9H6N+H]+H+;134.0603:[C8H7NO]+H+;140.0499:[C10H6N]+;141.057:[C10H6N]+H+;142.0531:[C6H6NO3+H]+H+;146.06:[C9H8NO]+;152.0495:[C7H5N2O2+2H]+H+;153.0566:[C10H6N2-H]+;154.0651:[C11H8N]+;155.0369:[C10H5NO]+;155.0615:[C7H7NO3+H]+H+;156.0644:[C10H6N2+H]+H+;162.0525:[C8H4N2O2+H]+H+;164.0483:[C11H6N2-2H]+;165.0532:[C11H6N2-H]+;166.0497:[C11H6N2]+;167.0622:[C11H6N2]+H+;168.0429:[C11H6NO]+;168.0625:[C11H6N2+H]+H+;172.0742:[C11H8NO+H]+H+;179.0213:[C11H5N2O-2H]+;179.06:[C9H7NO3+H]+H+;180.0676:[C12H9N2-H]+;181.0758:[C12H9N2]+;182.0601:[C12H9NO-H]+;182.079:[C12H9N2]+H+;183.0636:[C12H9NO]+;184.1119:[C12H9N2+2H]+H+;185.0712:[C11H8N2O]+H+;187.0862:[C11H8N2O+2H]+H+;191.0612:[C13H9N2-2H]+;197.0739:[C12H6N2O+2H]+H+;209.0705:[C13H9N2O]+;210.0742:[C13H9N2O]+H+;211.0772:[C13H9N2O+H]+H+;212.1065:[C13H9N2O+2H]+H+;227.0814:[C13H9N2O2+H]+H+;228.0847:[C13H10N2O2+H]+H+;229.0884:[C13H10N2O2+2H]+H+;237.0658:[C14H8N2O2]+H+;238.0687:[C14H8N2O2+H]+H+;254.1174:[C15H12N2O2+H]+H+;255.0764:[C14H9N2O3+H]+H+;256.0796:[C14H11N2O3]+H+;257.0822:[C14H11N2O3+H]+H+ UHFFFAOYSA SBZMZGWZRHSWRX 834.0295488560598 78.0342_3.4;91.0543_45.7;101.038_3.3;103.0543_4.9;117.0571_14.3;118.0635_4.2;127.0546_27.8;128.0497_67.1;129.047_6.4;130.0649_8.6;134.0603_12.8;140.0499_34.3;141.057_12.1;142.0531_9.3;146.06_31.4;152.0495_3.2;153.0566_32.8;154.0651_485.2;155.0369_2.9;155.0615_157.0;156.0644_9.3;162.0525_3.9;164.0483_10.7;165.0532_3.6;166.0497_3.6;167.0622_10.7;168.0429_3.8;168.0625_3.2;172.0742_4.3;179.0213_3.2;179.06_52.1;180.0676_30.7;181.0758_592.3;182.0601_40.7;182.079_66.4;183.0636_6.6;184.1119_3.9;185.0712_8.6;187.0862_3.6;191.0612_10.7;197.0739_4.4;209.0705_206.9;210.0742_26.4;211.0772_3.9;212.1065_6.0;227.0814_999.0;228.0847_121.3;229.0884_10.0;237.0658_171.3;238.0687_22.8;254.1174_3.7;255.0764_713.6;256.0796_107.0;257.0822_11.4 54 83 770 770_CNP0267452 1.0 0.9650845913433856 InChI=1S/C15H12N2O3/c1-9(18)17-12-7-3-2-6-11(12)16-14-10(15(19)20)5-4-8-13(14)17/h2-8,16H,1H3,(H,19,20) 1834.0;2034.0;2034.0;1353.0;1353.0;2034.0;1834.0;1529.0;1934.0;610.0;1934.0;1934.0;1834.0;1529.0;1729.0;2141.0;1115.0;1729.0;1834.0;1934.0;1529.0;1529.0;1170.0;1158.0;1058.0;1729.0;958.0;1772.0;1529.0;1224.0;710.0;653.0;653.0;1672.0;753.0;1572.0;2067.0;1224.0;1324.0;2241.0;1324.0;2241.0;765.0;865.0;1148.0;1224.0;405.0;2067.0;2167.0;808.0;908.0;843.0;448.0;1224.0;1324.0 2 78.0342:[c]([c])[c]c([c])[N];99.0439:C([C])([N][c][c][N])=O;110.0594:[c]([c])c([c])[N]C([C])=O;117.0571:[c]1[c][c][c]c([c]1)[N][C][C];118.0635:[c]1[c][c][c]c([c]1)[N][C][C];125.0766:[c]([c])c([c][N])[N]C([C])=O;128.0497:[c]1[c][c]c([c][c]1)[N][c][c][c];129.047:[c]1[c][c]c2c([c]1)[N][c][c][N]2;130.0649:[c]1[c][c]c([c][c]1)[N][c][c][c];134.0603:[c]1[c][c][c]c([c]1)[N]C([C])=O;137.0685:[c]([c])c(c([c])[N])[N]C([C])=O;140.0499:[c]1[c][c]c([c][c]1)[N][c][c][c][c];141.057:[c]1[c][c]c([c][c]1)[N][c][c][c][c];142.0531:[c]1[c][c]c2c([c]1)[N]c([c])[c][N]2;145.0649:[c]1[c][c]c2c([c]1)[N]c([c])[c][N]2;146.06:[c]([c])[c]c([c][c])N(C([C])=O)[c];152.0495:[c]1[c][c]c(c(c1C(=O)[O])[N])[N];153.0566:[c]1[c][c]c2c([c]1)[N]c([c][c])[c][N]2;154.0651:[c]1[c][c]c([c][c]1)[N][c][c][c][c][c];155.0369:C([C])([N][c]c([c]C(=O)[O])[N])=O;155.0615:[c]1[c][c]c2c([c]1)[N]c([c][c])[c][N]2;156.0644:[c]1[c][c]c2c([c]1)[N]c([c][c])[c][N]2;162.0525:[c]1[c][c]c([c]c1[C]=O)[N]C([C])=O;164.0483:[c]1[c][c]c([c][c]1)[N]c2[c][c][c][c][c]2;165.0532:[c]1[c][c]c([c][c]1)[N]c2[c][c][c][c][c]2;166.0497:[c]1[c][c]c2c([c]1)[N]c([c][c][c])[c][N]2;167.0622:[c]1[c][c]c([c][c]1)[N]c2[c][c][c][c][c]2;168.0429:[c]1[c][c]c2c([c]1)N([C]=O)c([c])[c][N]2;168.0625:[c]1[c][c]c2c([c]1)[N]c([c][c][c])[c][N]2;172.0742:[c]1[c][c]c2c([c]1)N(C([C])=O)[c][c][N]2;179.06:[c]1[c][c]c([c]c1C(=O)[O])[N]C([C])=O;180.0676:[c]1[c][c]c2c([c]1)[N]c3[c][c][c][c]c3[N]2;181.0758:[c]1[c][c]c2c([c]1)[N]c3[c][c][c][c]c3[N]2;182.0601:[c]1[c][c]c2c([c]1)N([C]=O)c([c][c])[c][N]2;182.079:[c]1[c][c]c2c([c]1)[N]c3[c][c][c][c]c3[N]2;183.0636:[c]1[c][c]c2c([c]1)N([C]=O)c([c][c])[c][N]2;184.1119:[c]1[c][c]c2c([c]1)N([C][C])c([c][c])[c][N]2;185.0712:[c]1[c][c]c2c([c]1)N(C([C])=O)c([c])[c][N]2;187.0862:[c]1[c][c]c2c([c]1)N(C([C])=O)c([c])[c][N]2;191.0612:[c]1[c][c]c([c]c1C(=O)[O])N(C([C])=O)[c];197.0739:[c]1[c][c]c2c([c]1)N(C([C])=O)c([c][c])[c][N]2;201.1012:[c][c][c][c]N(C([C])=O)c([c][c])c([c][c])[N];209.0705:[c]1[c][c]c2c([c]1)[N]c3[c][c][c]c(c3[N]2)[C]=O;210.0742:[c]1[c][c]c2c([c]1)[N]c3[c][c][c]c(c3[N]2)[C]=O;211.0772:[c]1[c][c]c2c([c]1)[N]c3[c][c][c]c(c3[N]2)[C][O];212.1065:[c]1[c][c]c2c([c]1)N(C([C])=O)c([c][c][c])[c][N]2;227.0814:[c]1[c][c]c2c([c]1)[N]c3[c][c][c]c(c3[N]2)C(=O)[O];228.0847:[c]1[c][c]c2c(c1C(=O)[O])[N][c]c([c][c])N2[C][C];229.0884:[c]1[c][c]c2c(c1C(=O)[O])[N][c]c([c][c])N2[C][C];237.0658:[c]1[c][c]c2c([c]1)N([C]=O)c3[c][c][c]c(c3[N]2)[C]=O;238.0687:[c]1[c][c]c2c([c]1)N([C]=O)c3[c][c][c]c(c3[N]2)[C]=O;254.1174:[c]1[c][c]c2c([c]1)N([C][C])c3[c][c][c]c(c3[N]2)C(=O)[O];255.0764:[c]1[c][c]c2c([c]1)N([C]=O)c3[c][c][c]c(c3[N]2)C(=O)[O];256.0796:[c]1[c][c]c2c(c1C(=O)[O])[N]c([c])c([c][c])N2C([C])=O;257.0822:[c]1[c][c]c2c(c1C(=O)[O])[N]c([c])c([c][c])N2C([C])=O 268.084792244 CNP0228867 C15H12N2O3 78.0342:[C5H4N]+;99.0439:[C4H4N2O+2H]+H+;110.0594:[C6H5NO+2H]+H+;117.0571:[C8H7N]+;118.0635:[C8H7N]+H+;125.0766:[C6H6N2O+2H]+H+;128.0497:[C9H6N]+;129.047:[C8H5N2]+;130.0649:[C9H6N+H]+H+;134.0603:[C8H7NO]+H+;137.0685:[C7H7N2O+H]+H+;140.0499:[C10H7N-H]+;141.057:[C10H7N]+;142.0531:[C9H6N2]+;145.0649:[C9H6N2+2H]+H+;146.06:[C9H7NO]+H+;152.0495:[C7H5N2O2+2H]+H+;153.0566:[C10H7N2-2H]+;154.0651:[C11H8N]+;155.0369:[C6H5N2O3+H]+H+;155.0615:[C10H7N2]+;156.0644:[C10H7N2]+H+;162.0525:[C9H5NO2+2H]+H+;164.0483:[C12H8N-2H]+;165.0532:[C12H8N-H]+;166.0497:[C11H8N2-2H]+;167.0622:[C12H8N]+H+;168.0429:[C10H6N2O-2H]+;168.0625:[C11H8N2]+;172.0742:[C10H8N2O]+;179.06:[C9H7NO3+H]+H+;180.0676:[C12H8N2]+;181.0758:[C12H8N2]+H+;182.0601:[C11H7N2O-H]+;182.079:[C12H8N2+H]+H+;183.0636:[C11H7N2O]+;184.1119:[C12H10N2+H]+H+;185.0712:[C11H9N2O]+;187.0862:[C11H9N2O+H]+H+;191.0612:[C10H7NO3+H]+H+;197.0739:[C12H10N2O-H]+;201.1012:[C12H11N2O+H]+H+;209.0705:[C13H7N2O+H]+H+;210.0742:[C13H7N2O+2H]+H+;211.0772:[C13H9N2O+H]+H+;212.1065:[C13H11N2O]+H+;227.0814:[C13H9N2O2+H]+H+;228.0847:[C13H10N2O2+H]+H+;229.0884:[C13H10N2O2+2H]+H+;237.0658:[C14H7N2O2+H]+H+;238.0687:[C14H7N2O2+2H]+H+;254.1174:[C15H12N2O2+H]+H+;255.0764:[C14H9N2O3+H]+H+;256.0796:[C14H11N2O3]+H+;257.0822:[C14H11N2O3+H]+H+ UHFFFAOYSA OTRRZLYYKZUVRM 826.7564141681121 78.0342_3.4;99.0439_2.9;110.0594_3.0;117.0571_14.3;118.0635_4.2;125.0766_3.0;128.0497_67.1;129.047_6.4;130.0649_8.6;134.0603_12.8;137.0685_2.9;140.0499_34.3;141.057_12.1;142.0531_9.3;145.0649_31.4;146.06_31.4;152.0495_3.2;153.0566_32.8;154.0651_485.2;155.0369_2.9;155.0615_157.0;156.0644_9.3;162.0525_3.9;164.0483_10.7;165.0532_3.6;166.0497_3.6;167.0622_10.7;168.0429_3.8;168.0625_3.2;172.0742_4.3;179.06_52.1;180.0676_30.7;181.0758_592.3;182.0601_40.7;182.079_66.4;183.0636_6.6;184.1119_3.9;185.0712_8.6;187.0862_3.6;191.0612_10.7;197.0739_4.4;201.1012_9.3;209.0705_206.9;210.0742_26.4;211.0772_3.9;212.1065_6.0;227.0814_999.0;228.0847_121.3;229.0884_10.0;237.0658_171.3;238.0687_22.8;254.1174_3.7;255.0764_713.6;256.0796_107.0;257.0822_11.4 55 83 770 770_CNP0228867 0.9146230496570661 0.9377462744143806 InChI=1S/C15H12N2O3/c1-10(18)17-13-7-3-2-6-12(13)15(19)20-14(17)11-5-4-8-16-9-11/h2-9,14H,1H3 348.0;1608.0;2089.0;1989.0;1396.0;1396.0;2090.0;2089.0;1990.0;2090.0;2077.0;653.0;1989.0;1989.0;2089.0;2077.0;1056.0;1608.0;1158.0;1989.0;2089.0;2077.0;665.0;2396.0;665.0;1213.0;1672.0;1772.0;1977.0;1977.0;1932.0;765.0;1113.0;1013.0;2077.0;1013.0;2032.0;1213.0;1835.0;2032.0;348.0;1013.0;2132.0;1025.0;1025.0;1125.0;1225.0;405.0;1256.0;2032.0;1068.0;1068.0;820.0;448.0;1224.0;1324.0 2 78.0342:[c]1[c][c]n[c][c]1;91.0543:[c]1[c][c]c([c][c]1)[C];101.038:C([C])([N][C]([c])[O])=O;110.0594:[c]([c])[c][C][N]C([C])=O;117.0571:[c]1[c][c][c]c([c]1)[N][C][C];118.0635:[c]1[c][c][c]c([c]1)[N][C][C];124.0755:[c]([c])c([c])[C][N]C([C])=O;125.0766:C([C])([N][C][c][c]n[c])=O;127.0546:C([C])([N][C]([c][c][n])[O])=O;128.0497:C([C])([N][C]([c][c][n])[O])=O;129.047:C([C])([N][C]([c])O[C]=O)=O;134.0603:[c]1[c][c][c]c([c]1)[N]C([C])=O;137.0685:C([C])([N][C]c([c])[c]n[c])=O;140.0499:C([C])([N][C]([c][c]n[c])[O])=O;141.057:C([C])([N][C]([c][c]n[c])[O])=O;142.0531:C([C])([N][C]([c][c])O[C]=O)=O;146.06:[c]1[c][c][c]c([c]1)N(C([C])=O)[C];151.0863:[c]1[c][c]n[c]c1[C]([N][C][C])[O];152.0495:[c]1[c][c]n[c]c1[C]([N])O[C]=O;153.0566:C([C])([N][C](c([c])[c]n[c])[O])=O;154.0651:C([C])([N][C](c([c])[c]n[c])[O])=O;155.0615:[c]([c])[c][C]([N]C([C])=O)O[C]=O;162.0525:[c]1[c][c]c(c([c]1)[N]C([C])=O)[C]=O;163.0847:[c]1[c][c]n[c]c1[C]N(C([C])=O)[c];164.0483:[c]1[c][c]n[c]c1[C]([N]C([C])=O)[O];165.0532:[c]1[c][c]c(c([c]1)[N][C]=O)C(=O)[O];166.0497:[c]([c])c1[c]C(=O)O[C]N1C([C])=O;167.0622:[c]([c])c1[c]C(=O)O[C]N1C([C])=O;168.0429:C([C])([N][C]([c][c]n[c])O[C]=O)=O;168.0625:C([C])([N][C]([c][c]n[c])O[C]=O)=O;172.0742:[c]1[c][c][c]c([c]1)N(C([C])=O)[C][c][c];179.06:[c]1[c][c]c(c([c]1)[N]C([C])=O)C(=O)[O];180.0676:[c]1[c][c][c]c([c]1)[N][C]c2[c][c][c]n[c]2;181.0758:[c]1[c][c][c]c([c]1)[N][C]c2[c][c][c]n[c]2;182.0601:C([C])([N][C](c([c])[c]n[c])O[C]=O)=O;182.079:[c]1[c][c][c]c([c]1)[N][C]c2[c][c][c]n[c]2;183.0636:[c]1[c][c][c]c([c]1)N(C([C])=O)[C][c][c][c];184.1119:[c]1[c][c][c]c([c]1)[N][C]c2[c][c][c]n[c]2;185.0712:[c]1[c][c]c([c][c]1)C(=O)O[C]c([c][c])[c];187.0862:[c]1[c][c]n[c]c1[C]N(C([C])=O)[c][c][c];191.0612:[c]1[c][c]c2c([c]1)N(C([C])=O)[C]OC2=O;197.0739:[c]1[c][c][c]c([c]1)[N][C](c2[c][c][c]n[c]2)[O];201.1012:[c]1[c][c]n[c]c1[C]N(C([C])=O)c([c][c])[c];209.0705:[c]1[c][c]c(c([c]1)[N][C]c2[c][c][c]n[c]2)[C]=O;210.0742:[c]1[c][c]c(c([c]1)[N][C]c2[c][c][c]n[c]2)[C]=O;211.0772:[c]1[c][c]c(c([c]1)[N][C]c2[c][c][c]n[c]2)[C]=O;212.1065:[c]1[c][c]c(c([c]1)[N][C]c2[c][c][c]n[c]2)[C]=O;227.0814:[c]1[c][c]c2c([c]1)[N][C](c3[c][c][c]n[c]3)OC2=O;228.0847:[c]1[c][c][c]c([c]1)N([C]=O)[C](c2[c][c][c]n[c]2)[O];229.0884:[c]1[c][c]n[c]c1[C](N(C([C])=O)c([c][c])[c][c])[O];237.0658:[c]1[c][c]c(c([c]1)N([C]=O)[C]c2[c][c][c]n[c]2)[C]=O;238.0687:[c]1[c][c]c(c([c]1)N([C]=O)[C]c2[c][c][c]n[c]2)[C]=O;254.1174:[c]1[c][c]c(c([c]1)N(C([C])=O)[C]c2[c][c][c]n[c]2)[C]=O;255.0764:[c]1[c][c]c2c([c]1)N([C]=O)[C](c3[c][c][c]n[c]3)OC2=O;256.0796:[c]1[c][c]n[c]c1[C]2N(C([C])=O)c([c][c])c([c])C(=O)O2;257.0822:[c]1[c][c]n[c]c1[C]2N(C([C])=O)c([c][c])c([c])C(=O)O2 268.084792244 CNP0377059 C15H12N2O3 78.0342:[C5H4N]+;91.0543:[C7H4+2H]+H+;101.038:[C4H4NO2+2H]+H+;110.0594:[C6H6NO+H]+H+;117.0571:[C8H7N]+;118.0635:[C8H7N]+H+;124.0755:[C7H7NO+2H]+H+;125.0766:[C6H6N2O+2H]+H+;127.0546:[C5H5N2O2+H]+H+;128.0497:[C5H5N2O2+2H]+H+;129.047:[C5H4NO3+2H]+H+;134.0603:[C8H7NO]+H+;137.0685:[C7H7N2O+H]+H+;140.0499:[C6H6N2O2+H]+H+;141.057:[C6H6N2O2+2H]+H+;142.0531:[C6H5NO3+2H]+H+;146.06:[C9H8NO]+;151.0863:[C8H8N2O+2H]+H+;152.0495:[C7H5N2O2+2H]+H+;153.0566:[C7H7N2O2+H]+H+;154.0651:[C7H7N2O2+2H]+H+;155.0615:[C7H6NO3+2H]+H+;162.0525:[C9H7NO2]+H+;163.0847:[C9H8N2O+2H]+H+;164.0483:[C8H8N2O2]+;165.0532:[C8H4NO3+2H]+H+;166.0497:[C8H6NO3+H]+H+;167.0622:[C8H6NO3+2H]+H+;168.0429:[C7H6N2O3+H]+H+;168.0625:[C7H6N2O3+H]+H+;172.0742:[C11H9NO]+H+;179.06:[C9H7NO3+H]+H+;180.0676:[C12H9N2-H]+;181.0758:[C12H9N2]+;182.0601:[C8H7N2O3+2H]+H+;182.079:[C12H9N2]+H+;183.0636:[C12H10NO-H]+;184.1119:[C12H9N2+2H]+H+;185.0712:[C12H8O2]+H+;187.0862:[C11H9N2O+H]+H+;191.0612:[C10H8NO3]+H+;197.0739:[C12H9N2O]+;201.1012:[C12H10N2O+2H]+H+;209.0705:[C13H9N2O]+;210.0742:[C13H9N2O]+H+;211.0772:[C13H9N2O+H]+H+;212.1065:[C13H9N2O+2H]+H+;227.0814:[C13H9N2O2+H]+H+;228.0847:[C13H9N2O2+2H]+H+;229.0884:[C13H11N2O2+H]+H+;237.0658:[C14H9N2O2]+;238.0687:[C14H9N2O2]+H+;254.1174:[C15H12N2O2+H]+H+;255.0764:[C14H9N2O3+H]+H+;256.0796:[C14H11N2O3]+H+;257.0822:[C14H11N2O3+H]+H+ UHFFFAOYSA ONCJMDHCKFQDBF 803.3365719321546 78.0342_3.4;91.0543_45.7;101.038_3.3;110.0594_3.0;117.0571_14.3;118.0635_4.2;124.0755_12.8;125.0766_3.0;127.0546_27.8;128.0497_67.1;129.047_6.4;134.0603_12.8;137.0685_2.9;140.0499_34.3;141.057_12.1;142.0531_9.3;146.06_31.4;151.0863_6.6;152.0495_3.2;153.0566_32.8;154.0651_485.2;155.0615_157.0;162.0525_3.9;163.0847_5.7;164.0483_10.7;165.0532_3.6;166.0497_3.6;167.0622_10.7;168.0429_3.8;168.0625_3.2;172.0742_4.3;179.06_52.1;180.0676_30.7;181.0758_592.3;182.0601_40.7;182.079_66.4;183.0636_6.6;184.1119_3.9;185.0712_8.6;187.0862_3.6;191.0612_10.7;197.0739_4.4;201.1012_9.3;209.0705_206.9;210.0742_26.4;211.0772_3.9;212.1065_6.0;227.0814_999.0;228.0847_121.3;229.0884_10.0;237.0658_171.3;238.0687_22.8;254.1174_3.7;255.0764_713.6;256.0796_107.0;257.0822_11.4 56 83 770 770_CNP0377059 0.9123656470970765 0.9131301990425166 InChI=1S/C15H12N2O3/c1-20-15(19)12-13(11-7-4-8-16-11)17-10-6-3-2-5-9(10)14(12)18/h2-8,16H,1H3,(H,17,18) 917.0;1596.0;1201.0;1508.0;2184.0;1465.0;1201.0;1396.0;1977.0;2077.0;2284.0;2284.0;896.0;1596.0;1213.0;1977.0;2077.0;1573.0;2186.0;2184.0;1113.0;653.0;1213.0;1772.0;2077.0;1573.0;1060.0;1672.0;753.0;1144.0;1044.0;1573.0;1044.0;1572.0;1244.0;1672.0;2384.0;917.0;960.0;348.0;348.0;448.0;1156.0;1256.0;2020.0;360.0;460.0;843.0;460.0;1224.0;1324.0 2 78.0342:[c]1[c][c]nc1-[c];91.0543:[c]1[c][c]c([c][c]1)[c];101.038:[c]([c]C(=O)O[C])[n];106.0659:[c]1[c][c][c]c([c]1)n[c];118.0635:[c]1[c][c]nc1-[c]n[c][c];119.0601:[c]1[c][c]c([c][c]1)c([c])=O;129.047:[c](c(c=O)C(=O)O[C])[n];134.0603:[c]1[c][c]nc1-[c][c][C]O[C];140.0499:c(-[c]n[c])([c]C(=O)O[C])[n];141.057:c(-[c]n[c])([c]C(=O)O[C])[n];142.0531:[c]([c])c([c])n[c]-c1[c][c][c]n1;145.0649:[c]([c])c([c])n[c]-c1[c][c][c]n1;146.06:[c]1[c][c]c2c([c]1)n[c][c]c2=O;151.0863:[c]1[c][c]nc1-c([c][C]O[C])[n];152.0495:[c]1[c][c]nc1-c([c]C(=O)[O])[n];153.0566:c([c])(-c([c]C(=O)O[C])[n])n[c];154.0651:c([c])(-c([c]C(=O)O[C])[n])n[c];155.0369:[c]1[c][c]c2c([c]1)nc(-[c])[c]c2=O;155.0615:[c]1[c][c][c]c([c]1)n[c]-[c][c][c][c];156.0644:[c]([c])c([c][c])n[c]-c1[c][c][c]n1;162.0525:[c]1[c][c]nc1-c(c(c=O)[C]=O)[n];164.0483:[c]1[c][c]nc1-c([c]C(=O)O[C])[n];165.0532:[c]1[c][c]nc1-[c]c(c=O)C(=O)[O];166.0497:c1([c])[c]n[c]c(c1=O)C(=O)O[C];167.0622:c([c])(-[c]c(c=O)C(=O)O[C])n[c];168.0429:[c]1[c][c]c2c([c]1)nc(-[c][c])[c]c2=O;168.0625:[c]1[c][c][c]c([c]1)n[c]-c2[c][c][c]n2;172.0742:[c]1[c][c]nc1-c2[c]c(c([c])[c]n2)=O;179.06:[c]1[c][c]nc1-[c]c(c=O)C(=O)O[C];180.0676:[c]1[c][c][c]c([c]1)nc(-c2[c][c][c]n2)[c];181.0758:[c]1[c][c][c]c([c]1)nc(-c2[c][c][c]n2)[c];182.0601:[c]1[c][c]c2c([c]1)nc(-[c][c][c])[c]c2=O;182.079:[c]1[c][c][c]c([c]1)nc(-c2[c][c][c]n2)[c];183.0636:[c]([c])c1[c]c([c]c(-c2[c][c][c]n2)n1)=O;184.1119:[c]1[c][c][c]c([c]1)nc(-c2[c][c][c]n2)[c];185.0712:[c]([c])c1[c]c([c]c(-c2[c][c][c]n2)n1)=O;187.0862:[c]([c])c(c([c])c=O)n[c]-c1[c][c][c]n1;191.0612:[c]1[c][c]c(c([c]1)[n])c([c]C(=O)O[C])=O;197.0739:[c]1[c][c]c(c([c]1)n[c]-c2[c][c][c]n2)c=O;209.0705:[c]1[c][c]c2c([c]1)nc(-c3[c][c][c]n3)[c]c2=O;210.0742:[c]1[c][c]c2c([c]1)nc(-c3[c][c][c]n3)[c]c2=O;211.0772:[c]1[c][c]c2c([c]1)nc(-c3[c][c][c]n3)[c]c2=O;227.0814:[c]1[c][c][c]c([c]1)nc(-c2[c][c][c]n2)[c]C(=O)[O];228.0847:[c]1[c][c][c]c([c]1)nc(-c2[c][c][c]n2)[c]C(=O)[O];229.0884:[c]([c])c([c][c])nc(-c1[c][c][c]n1)[c]C(=O)O[C];237.0658:[c]1[c][c]c2c([c]1)nc(-c3[c][c][c]n3)c(c2=O)[C]=O;238.0687:[c]1[c][c]c2c([c]1)nc(-c3[c][c][c]n3)c(c2=O)[C]=O;254.1174:[c]1[c][c]c2c([c]1)nc(-c3[c][c][c]n3)c([c]2)C(=O)O[C];255.0764:[c]1[c][c]c2c([c]1)nc(-c3[c][c][c]n3)c(c2=O)C(=O)[O];256.0796:[c]([c])c1c([c])c(c(c(-c2[c][c][c]n2)n1)C(=O)O[C])=O;257.0822:[c]([c])c1c([c])c(c(c(-c2[c][c][c]n2)n1)C(=O)O[C])=O 268.084792244 CNP0241535 C15H12N2O3 78.0342:[C5H4N]+;91.0543:[C7H4+2H]+H+;101.038:[C4H4NO2+2H]+H+;106.0659:[C7H5N+2H]+H+;118.0635:[C7H5N2]+H+;119.0601:[C8H4O+2H]+H+;129.047:[C5H4NO3+2H]+H+;134.0603:[C8H7NO]+H+;140.0499:[C6H6N2O2+H]+H+;141.057:[C6H6N2O2+2H]+H+;142.0531:[C9H7N2-H]+;145.0649:[C9H7N2+H]+H+;146.06:[C9H5NO+2H]+H+;151.0863:[C8H8N2O+2H]+H+;152.0495:[C7H5N2O2+2H]+H+;153.0566:[C7H7N2O2+H]+H+;154.0651:[C7H7N2O2+2H]+H+;155.0369:[C10H5NO]+;155.0615:[C11H8N]+H+;156.0644:[C10H8N2]+;162.0525:[C8H4N2O2+H]+H+;164.0483:[C8H8N2O2]+;165.0532:[C8H4NO3+2H]+H+;166.0497:[C8H5NO3+2H]+H+;167.0622:[C8H6NO3+2H]+H+;168.0429:[C11H6NO]+;168.0625:[C11H9N2-H]+;172.0742:[C10H6N2O+H]+H+;179.06:[C9H7NO3+H]+H+;180.0676:[C12H9N2-H]+;181.0758:[C12H9N2]+;182.0601:[C12H7NO]+H+;182.079:[C12H9N2]+H+;183.0636:[C11H7N2O]+;184.1119:[C12H9N2+2H]+H+;185.0712:[C11H7N2O+H]+H+;187.0862:[C11H8N2O+2H]+H+;191.0612:[C10H8NO3]+H+;197.0739:[C12H9N2O]+;209.0705:[C13H9N2O]+;210.0742:[C13H9N2O]+H+;211.0772:[C13H9N2O+H]+H+;227.0814:[C13H9N2O2+H]+H+;228.0847:[C13H9N2O2+2H]+H+;229.0884:[C13H11N2O2+H]+H+;237.0658:[C14H8N2O2]+H+;238.0687:[C14H8N2O2+H]+H+;254.1174:[C15H12N2O2+H]+H+;255.0764:[C14H9N2O3+H]+H+;256.0796:[C14H11N2O3]+H+;257.0822:[C14H11N2O3+H]+H+ UHFFFAOYSA JLCJALWTWUFLMZ 782.2487850294488 78.0342_3.4;91.0543_45.7;101.038_3.3;106.0659_5.8;118.0635_4.2;119.0601_3.4;129.047_6.4;134.0603_12.8;140.0499_34.3;141.057_12.1;142.0531_9.3;145.0649_31.4;146.06_31.4;151.0863_6.6;152.0495_3.2;153.0566_32.8;154.0651_485.2;155.0369_2.9;155.0615_157.0;156.0644_9.3;162.0525_3.9;164.0483_10.7;165.0532_3.6;166.0497_3.6;167.0622_10.7;168.0429_3.8;168.0625_3.2;172.0742_4.3;179.06_52.1;180.0676_30.7;181.0758_592.3;182.0601_40.7;182.079_66.4;183.0636_6.6;184.1119_3.9;185.0712_8.6;187.0862_3.6;191.0612_10.7;197.0739_4.4;209.0705_206.9;210.0742_26.4;211.0772_3.9;227.0814_999.0;228.0847_121.3;229.0884_10.0;237.0658_171.3;238.0687_22.8;254.1174_3.7;255.0764_713.6;256.0796_107.0;257.0822_11.4 51 83 770 770_CNP0241535 0.9616384129741382 0.9059019399382644 InChI=1S/C10H12N4O5/c15-1-3-7(16)8(17)9(19-3)5-4-6(14-13-5)10(18)12-2-11-4/h2-3,7-9,15-17H,1H2,(H,13,14)(H,11,12,18) 2286.0;808.0;1201.0;808.0;908.0;1168.0;1585.0;1369.0;1785.0;348.0;1449.0;1549.0;1381.0;1581.0;1225.0;1657.0;1657.0;1757.0;1685.0;1857.0;1585.0;1268.0;1449.0;1349.0;808.0;1449.0;1001.0;1001.0;2079.0;1506.0;708.0;808.0;1349.0;1113.0;1113.0;1406.0;1675.0;1875.0;1068.0;1201.0;696.0;796.0;1101.0;1573.0;753.0;710.0;1732.0;348.0;448.0;710.0;918.0;1018.0 2 99.0439:c([c]n[n])(n[c])=O;106.0659:[C]([C][O])[C]([C][O])[O];110.0594:[c]1c([c]nn1)n[c][n];117.0571:[C]1([C])[C]([C]([C]O1)[O])[O];118.0635:[C]1([C])[C]([C]([C]O1)[O])[O];119.0601:[C]([C][O])[C]([C]([C])[O])[O];128.0497:[C]1([C])[C]([C]([C]([c])O1)[O])[O];129.047:[C]1([C]O[C]([c][n])[C]1[O])[O];130.0649:[C]1([C])[C]([C]([C]([c])O1)[O])[O];134.0603:[C]1([C][O])[C]([C]([C]O1)[O])[O];140.0499:[C]([C][O])O[C]c1[c][c]nn1;141.057:[C]([C][O])O[C]c1[c][c]nn1;142.0531:[C]1([C])[C]([C]([C]([c][n])O1)[O])[O];145.0649:[C]1([C])[C]([C]([C]([c][n])O1)[O])[O];146.06:[C]1([C][O])[C]([C]([C]([c])O1)[O])[O];152.0495:[C]([C][O])O[C]c1c([c]nn1)[n];153.0566:[C]([C][O])O[C]c1c([c]nn1)[n];154.0651:[C]([C][O])O[C]c1c([c]nn1)[n];155.0369:[C]1([C])[C]([C]([C]([c]n[n])O1)[O])[O];155.0615:[C]([C][O])O[C]c1c([c]nn1)[n];156.0644:[C]1([C])[C]([C]([C]([c]n[n])O1)[O])[O];162.0525:c1(c2c(c(n[c]n2)=O)nn1)[C][C];164.0483:[C]([C][O])O[C]c1c([c]nn1)n[c];165.0532:[C]([C][O])O[C]c1c([c]nn1)n[c];166.0497:c1(c2c(c(n[c]n2)=O)nn1)[C][O];167.0622:[C]([C][O])O[C]c1c([c]nn1)n[c];168.0429:c1([c][c]nn1)[C]2[C]([C]([C]O2)[O])[O];168.0625:c1([c][c]nn1)[C]2[C]([C]([C]O2)[O])[O];172.0742:[C]1([C][O])[C]([C]([C]([c][c][c])O1)[O])[O];179.0213:[C]([C][O])O[C]c1[c]c(c([n])=O)nn1;179.06:c1(c2c(c(n[c]n2)=O)nn1)[C][C][O];180.0676:c1(c2c(c(n[c]n2)=O)nn1)[C][C][O];181.0758:[C]([C][O])O[C]c1c([c]nn1)n[c][n];182.0601:[C]1([C])[C]([C]([C](c2[c][c]nn2)O1)[O])[O];182.079:[C]1([C])[C]([C]([C](c2[c][c]nn2)O1)[O])[O];183.0636:[C]([C][O])O[C]c1[c]c(c([n])=O)nn1;185.0712:[C]1([C][O])[C]([C]([C](c([c][c])[n])O1)[O])[O];187.0862:[C]1([C][O])[C]([C]([C](c([c][c])[n])O1)[O])[O];191.0612:c1(c2c(c(n[c]n2)=O)nn1)[C][C]([C])[O];197.0739:c1(c([c]nn1)n[c])[C]2[C]([C]([C]O2)[O])[O];209.0705:[C]([C][O])O[C]c1c2c(c(n[c]n2)=O)nn1;210.0742:[C]([C][O])O[C]c1c2c(c(n[c]n2)=O)nn1;211.0772:c1(c([c]nn1)n[c][n])[C]2[C]([C]([C]O2)[O])[O];212.1065:[C]([C][O])[C]([C]([C]c1c([c]nn1)n[c])[O])[O];227.0814:[C]1([C][O])[C]([C]([C](c2c([c]nn2)n[c])O1)[O])[O];228.0847:[C]1([C][O])[C]([C]([C](c2[c]c(c=O)nn2)O1)[O])[O];229.0884:[C]1([C][O])[C]([C]([C](c([c][c]c([n])=O)[n])O1)[O])[O];237.0658:c1(c2c(c(n[c]n2)=O)nn1)[C]3[C]([C]([C]O3)[O])[O];238.0687:c1(c2c(c(n[c]n2)=O)nn1)[C]3[C]([C]([C]O3)[O])[O];255.0764:[C]1([C][O])[C]([C]([C](c2c(c(c=O)nn2)n[c])O1)[O])[O];256.0796:[C]1([C][O])[C]([C]([C](c2c(c(c([n])=O)nn2)[n])O1)[O])[O];257.0822:[C]1([C][O])[C]([C]([C](c2c(c(c([n])=O)nn2)[n])O1)[O])[O] 268.08076948400003 CNP0177990 C10H12N4O5 99.0439:[C3H3N3O+H]+H+;106.0659:[C4H8O3+H]+H+;110.0594:[C4H3N4+2H]+H+;117.0571:[C5H7O3+H]+H+;118.0635:[C5H7O3+2H]+H+;119.0601:[C5H9O3+H]+H+;128.0497:[C6H7O3]+H+;129.047:[C5H7NO3]+;130.0649:[C6H7O3+2H]+H+;134.0603:[C5H9O4]+H+;140.0499:[C6H6N2O2+H]+H+;141.057:[C6H6N2O2+2H]+H+;142.0531:[C6H8NO3]+;145.0649:[C6H8NO3+2H]+H+;146.06:[C6H9O4]+H+;152.0495:[C6H6N3O2]+;153.0566:[C6H6N3O2]+H+;154.0651:[C6H6N3O2+H]+H+;155.0369:[C6H8N2O3-H]+;155.0615:[C6H6N3O2+2H]+H+;156.0644:[C6H8N2O3]+;162.0525:[C7H3N4O+2H]+H+;164.0483:[C7H7N3O2-H]+;165.0532:[C7H7N3O2]+;166.0497:[C6H4N4O2+H]+H+;167.0622:[C7H7N3O2+H]+H+;168.0429:[C7H7N2O3]+H+;168.0625:[C7H7N2O3]+H+;172.0742:[C8H9O4+2H]+H+;179.0213:[C7H7N3O3-2H]+;179.06:[C7H6N4O2]+H+;180.0676:[C7H6N4O2+H]+H+;181.0758:[C7H8N4O2]+H+;182.0601:[C8H8N2O3+H]+H+;182.079:[C8H8N2O3+H]+H+;183.0636:[C7H7N3O3+H]+H+;185.0712:[C8H10NO4]+H+;187.0862:[C8H10NO4+2H]+H+;191.0612:[C8H6N4O2]+H+;197.0739:[C8H8N3O3+2H]+H+;209.0705:[C8H8N4O3]+H+;210.0742:[C8H8N4O3+H]+H+;211.0772:[C8H9N4O3+H]+H+;212.1065:[C9H11N3O3+2H]+H+;227.0814:[C9H11N3O4+H]+H+;228.0847:[C9H10N2O5+H]+H+;229.0884:[C9H11N2O5+H]+H+;237.0658:[C9H8N4O4]+H+;238.0687:[C9H8N4O4+H]+H+;255.0764:[C10H11N3O5+H]+H+;256.0796:[C9H11N4O5]+H+;257.0822:[C9H11N4O5+H]+H+ UHFFFAOYSA MTCJZZBQNCXKAP 776.0565717962118 99.0439_2.9;106.0659_5.8;110.0594_3.0;117.0571_14.3;118.0635_4.2;119.0601_3.4;128.0497_67.1;129.047_6.4;130.0649_8.6;134.0603_12.8;140.0499_34.3;141.057_12.1;142.0531_9.3;145.0649_31.4;146.06_31.4;152.0495_3.2;153.0566_32.8;154.0651_485.2;155.0369_2.9;155.0615_157.0;156.0644_9.3;162.0525_3.9;164.0483_10.7;165.0532_3.6;166.0497_3.6;167.0622_10.7;168.0429_3.8;168.0625_3.2;172.0742_4.3;179.0213_3.2;179.06_52.1;180.0676_30.7;181.0758_592.3;182.0601_40.7;182.079_66.4;183.0636_6.6;185.0712_8.6;187.0862_3.6;191.0612_10.7;197.0739_4.4;209.0705_206.9;210.0742_26.4;211.0772_3.9;212.1065_6.0;227.0814_999.0;228.0847_121.3;229.0884_10.0;237.0658_171.3;238.0687_22.8;255.0764_713.6;256.0796_107.0;257.0822_11.4 52 83 770 770_CNP0177990 0.8901256055673598 0.905361079687308 InChI=1S/C15H12N2O3/c1-19-14(18)9-20-13-8-4-7-12-15(13)17-11-6-3-2-5-10(11)16-12/h2-8H,9H2,1H3 2448.0;348.0;348.0;448.0;1967.0;1967.0;2067.0;2167.0;360.0;2448.0;460.0;2548.0;843.0;460.0;1224.0;1324.0;1224.0;1224.0;2448.0;1224.0;1224.0;1224.0;2169.0;1786.0;1324.0;2450.0;2550.0;1224.0;1324.0;1686.0;1226.0;1226.0;1324.0;1224.0;1684.0;1224.0;1672.0;360.0;360.0;460.0;1584.0;2650.0;1572.0;1672.0;2448.0;460.0 2 78.0342:[c]([c])[c]n[c][c];99.0439:[c]([c])O[C][C]O[C];117.0571:[c][c][c][c]n[c][c][c][c];118.0635:[c][c][c][c]n[c][c][c][c];128.0497:[c]([c])[c]O[C]C(=O)O[C];129.047:[c]1[c][c]c2c([c]1)n[c][c]n2;130.0649:[c]([c][c][c]n[c][c][c][c])[c];140.0499:[c][c][c][c]O[C]C(=O)O[C];141.057:[c][c][c][c]O[C]C(=O)O[C];142.0531:[c]1[c][c]c2c([c]1)n[c]c([c])n2;151.0863:[c]1[c][c]c([c][c]1)O[C][C]O[C];152.0495:[c]1[c][c]c([c][c]1)O[C]C(=O)[O];153.0566:[c]1[c][c]c2c([c]1)n[c]c([c][c])n2;154.0651:[c]1[c][c][c]c([c]1)n[c][c][c][c][c];155.0369:C([C]O[c]c([c][n])[n])(=O)O[C];155.0615:[c]1[c][c]c2c([c]1)n[c]c([c][c])n2;156.0644:[c]1[c][c]c2c([c]1)n[c]c([c][c])n2;162.0525:[c]1[c][c]c(c(c1[n])[n])O[C][C]=O;164.0483:[c]1[c][c]c([c][c]1)O[C]C(=O)O[C];165.0532:[c]1[c][c]c([c][c]1)O[C]C(=O)O[C];166.0497:[c]1[c][c]c2c([c]1)n[c]c([c][c][c])n2;167.0622:[c]1[c][c]c2c([c]1)n[c]c([c][c][c])n2;168.0429:[c]([c])c1[c]nc2[c][c][c]c(c2n1)[O];168.0625:[c]1[c][c]c2c([c]1)n[c]c([c][c][c])n2;172.0742:[c]1[c][c]c(c2c1nc([c])[c]n2)O[C];179.06:[c]1[c][c]c2c([c]1)nc3c([c][c][c][c]3)n2;180.0676:[c]1[c][c]c2c([c]1)nc3c([c][c][c][c]3)n2;181.0758:[c]1[c][c]c2c([c]1)nc3c([c][c][c][c]3)n2;182.0601:[c]([c])c1c([c])nc2[c][c][c]c(c2n1)[O];182.079:c([c])(c(c([c])O[C]C(=O)O[C])[n])[n];183.0636:[c]([c])c1[c]nc2[c][c][c]c(c2n1)O[C];185.0712:[c]([c])c1[c]nc2[c][c][c]c(c2n1)O[C];191.0612:[c]([c])[c]n[c]c([c][c])O[C]C(=O)O[C];197.0739:[c]1[c][c]c2c([c]1)nc3c([c][c][c]c3[O])n2;209.0705:[c]1[c][c]c2c([c]1)nc3c([c][c][c]c3O[C])n2;210.0742:[c]1[c][c]c2c([c]1)nc3c([c][c][c]c3O[C])n2;211.0772:[c]1[c][c]c2c([c]1)nc3c([c][c][c]c3O[C])n2;227.0814:[c]([c])c1[c]nc2[c][c][c]c(c2n1)O[C][C]O[C];228.0847:[c]([c])c1[c]nc2[c][c][c]c(c2n1)O[C][C]O[C];229.0884:[c]([c])c1[c]nc2[c][c][c]c(c2n1)O[C][C]O[C];237.0658:[c]1[c][c]c2c([c]1)nc3c([c][c][c]c3O[C][C]=O)n2;238.0687:[c]1[c][c]c2c([c]1)nc3c([c][c][c]c3O[C][C]=O)n2;254.1174:[c]1[c][c]c2c([c]1)nc3c([c][c][c]c3O[C][C]O[C])n2;255.0764:[c]1[c][c]c2c([c]1)nc3c([c][c][c]c3O[C]C(=O)[O])n2;256.0796:[c]([c])c1c([c])nc2[c][c][c]c(c2n1)O[C]C(=O)O[C];257.0822:[c]([c])c1c([c])nc2[c][c][c]c(c2n1)O[C]C(=O)O[C] 268.084792244 CNP0018345 C15H12N2O3 78.0342:[C5H3N]+H+;99.0439:[C5H6O2]+H+;117.0571:[C8H6N]+H+;118.0635:[C8H6N+H]+H+;128.0497:[C6H7O3]+H+;129.047:[C8H4N2]+H+;130.0649:[C9H7N]+H+;140.0499:[C7H8O3]+;141.057:[C7H8O3]+H+;142.0531:[C9H5N2]+H+;151.0863:[C9H8O2+2H]+H+;152.0495:[C8H5O3+2H]+H+;153.0566:[C10H6N2-H]+;154.0651:[C11H7N]+H+;155.0369:[C6H5N2O3+H]+H+;155.0615:[C10H6N2]+H+;156.0644:[C10H6N2+H]+H+;162.0525:[C8H4N2O2+H]+H+;164.0483:[C9H8O3]+;165.0532:[C9H8O3]+H+;166.0497:[C11H7N2-H]+;167.0622:[C11H7N2]+;168.0429:[C10H5N2O-H]+;168.0625:[C11H7N2]+H+;172.0742:[C10H6N2O+H]+H+;179.06:[C12H7N2]+;180.0676:[C12H7N2]+H+;181.0758:[C12H7N2+H]+H+;182.0601:[C11H6N2O]+;182.079:[C8H7N2O3+2H]+H+;183.0636:[C11H7N2O]+;185.0712:[C11H7N2O+H]+H+;191.0612:[C10H9NO3]+;197.0739:[C12H7N2O+H]+H+;209.0705:[C13H9N2O]+;210.0742:[C13H9N2O]+H+;211.0772:[C13H9N2O+H]+H+;227.0814:[C13H10N2O2]+H+;228.0847:[C13H10N2O2+H]+H+;229.0884:[C13H10N2O2+2H]+H+;237.0658:[C14H8N2O2]+H+;238.0687:[C14H8N2O2+H]+H+;254.1174:[C15H12N2O2+H]+H+;255.0764:[C14H9N2O3+H]+H+;256.0796:[C14H11N2O3]+H+;257.0822:[C14H11N2O3+H]+H+ UHFFFAOYSA RXBKBUKHMQBEQW 775.5932345036495 78.0342_3.4;99.0439_2.9;117.0571_14.3;118.0635_4.2;128.0497_67.1;129.047_6.4;130.0649_8.6;140.0499_34.3;141.057_12.1;142.0531_9.3;151.0863_6.6;152.0495_3.2;153.0566_32.8;154.0651_485.2;155.0369_2.9;155.0615_157.0;156.0644_9.3;162.0525_3.9;164.0483_10.7;165.0532_3.6;166.0497_3.6;167.0622_10.7;168.0429_3.8;168.0625_3.2;172.0742_4.3;179.06_52.1;180.0676_30.7;181.0758_592.3;182.0601_40.7;182.079_66.4;183.0636_6.6;185.0712_8.6;191.0612_10.7;197.0739_4.4;209.0705_206.9;210.0742_26.4;211.0772_3.9;227.0814_999.0;228.0847_121.3;229.0884_10.0;237.0658_171.3;238.0687_22.8;254.1174_3.7;255.0764_713.6;256.0796_107.0;257.0822_11.4 46 83 770 770_CNP0018345 0.9101923839523135 0.904605113687652 InChI=1S/C10H12N4O5/c11-1-4-2-14(10(18)13-8(4)12)9-7(17)6(16)5(3-15)19-9/h2,5-7,9,15-17H,3H2,(H2,12,13,18) 696.0;796.0;1223.0;1530.0;710.0;1365.0;961.0;808.0;1061.0;348.0;765.0;448.0;865.0;1125.0;713.0;917.0;1017.0;1768.0;970.0;305.0;1798.0;1156.0;1256.0;1277.0;1477.0;1056.0;1056.0;1156.0;1256.0;1158.0;1838.0;1321.0;1306.0;808.0;1406.0;1001.0;1001.0;1321.0;708.0;808.0;1714.0;1044.0;1113.0;1044.0;1244.0;1743.0;610.0;1158.0 2 99.0439:[N]=cnc(n[c])[O];106.0659:[C]([C][O])[C]([C][O])[O];117.0571:[C]1([C])[C]([C]([C]O1)[O])[O];118.0635:[C]1([C])[C]([C]([C]O1)[O])[O];119.0601:[C]([C][O])[C]([C]([C])[O])[O];128.0497:[N]=cnc(n([c])[C][O])[O];129.047:[C]1([C])[C]([C]([C]([n])O1)[O])[O];134.0603:[C]1([C][O])[C]([C]([C]O1)[O])[O];137.0685:c1([C])[c]n([C])c(nc1=[N])[O];140.0499:[c]1[c]n([C][O])c(nc1=[N])[O];141.057:[c]1[c]n([C][O])c(nc1=[N])[O];142.0531:[C]1([C])[C]([C]([C](n[c])O1)[O])[O];145.0649:[C]1([C])[C]([C]([C](n[c])O1)[O])[O];152.0495:[c]1[c]n([C][C][O])c(nc1=[N])[O];153.0566:[c]1[c]n([C][C][O])c(nc1=[N])[O];154.0651:[c]1[c]n([C][C][O])c(nc1=[N])[O];155.0615:[c]1[c]n([C][C][O])c(nc1=[N])[O];162.0525:[C]1([C]O[C]([C]1[O])nc([n])[O])[O];163.0847:[C]([C][O])[C]([C]([C]n[c][O])[O])[O];164.0483:c1(C#N)[c]n([C][C][O])c(n[c]1)[O];165.0532:c(C#N)([c]n[C]O[C][C][O])c=[N];166.0497:c1(C#N)[c]n([C][O])c(nc1=[N])[O];167.0622:c(C#N)([c]n[C]O[C][C][O])c=[N];168.0429:[c](C#N)[c]n[C]1[C]([C]([C]O1)[O])[O];168.0625:[c](C#N)[c]n[C]1[C]([C]([C]O1)[O])[O];179.0213:c1(C#N)[c]n([C]([C][O])[O])c(n[c]1)[O];179.06:c1(C#N)[c]n([C][C][O])c(nc1=[N])[O];180.0676:c1(C#N)[c]n([C][C][O])c(nc1=[N])[O];181.0758:c(C#N)([c]n[C]O[C][C][O])c(=[N])[n];182.0601:[c]1[c]n([C]O[C][C][O])c(nc1=[N])[O];182.079:[c](C#N)[c]n[C]1[C]([C]([C]([C])O1)[O])[O];183.0636:[c]1[c]n([C]O[C][C][O])c(nc1=[N])[O];185.0712:[c]1[c]n([C]O[C][C][O])c(nc1=[N])[O];187.0862:[c]([C])[c]n[C]1[C]([C]([C]([C][O])O1)[O])[O];191.0612:[C]1([C][O])[C]([C]([C](nc([n])[O])O1)[O])[O];197.0739:c(C#N)([c]n[C]1[C]([C]([C]O1)[O])[O])c=[N];209.0705:c1(C#N)[c]n([C]O[C][C][O])c(nc1=[N])[O];210.0742:c1(C#N)[c]n([C]O[C][C][O])c(nc1=[N])[O];211.0772:c(C#N)([c]n[C]1[C]([C]([C]([C][O])O1)[O])[O])[c];212.1065:c(C#N)([c]n[C][C]([C]([C][C][O])[O])[O])c=[N];227.0814:c(C#N)([c]n[C]1[C]([C]([C]([C][O])O1)[O])[O])c=[N];228.0847:[c](C#N)[c]n([C]1[C]([C]([C]([C][O])O1)[O])[O])[c][O];229.0884:[c](C#N)[c]n([C]1[C]([C]([C]([C][O])O1)[O])[O])[c][O];237.0658:c1(C#N)[c]n([C]2[C]([C]([C]O2)[O])[O])c(nc1=[N])[O];238.0687:c1(C#N)[c]n([C]2[C]([C]([C]O2)[O])[O])c(nc1=[N])[O];255.0764:c1(C#N)[c]n([C]2[C]([C]([C]([C][O])O2)[O])[O])c(n[c]1)[O];256.0796:[c](C#N)c(=[N])nc(n[C]1[C]([C]([C]([C][O])O1)[O])[O])[O];257.0822:[c](C#N)c(=[N])nc(n[C]1[C]([C]([C]([C][O])O1)[O])[O])[O] 268.08076948400003 CNP0049127 C10H12N4O5 99.0439:[C3H3N3O+H]+H+;106.0659:[C4H8O3+H]+H+;117.0571:[C5H7O3+H]+H+;118.0635:[C5H7O3+2H]+H+;119.0601:[C5H9O3+H]+H+;128.0497:[C4H4N3O2+H]+H+;129.047:[C5H7NO3]+;134.0603:[C5H9O4]+H+;137.0685:[C6H4N3O+2H]+H+;140.0499:[C5H4N3O2+H]+H+;141.057:[C5H4N3O2+2H]+H+;142.0531:[C6H8NO3]+;145.0649:[C6H8NO3+2H]+H+;152.0495:[C6H6N3O2]+;153.0566:[C6H6N3O2]+H+;154.0651:[C6H6N3O2+H]+H+;155.0615:[C6H6N3O2+2H]+H+;162.0525:[C5H7N2O4+2H]+H+;163.0847:[C6H10NO4+2H]+H+;164.0483:[C7H5N3O2]+H+;165.0532:[C7H7N3O2]+;166.0497:[C6H4N4O2+H]+H+;167.0622:[C7H7N3O2+H]+H+;168.0429:[C7H7N2O3]+H+;168.0625:[C7H7N2O3]+H+;179.0213:[C7H5N3O3]+;179.06:[C7H6N4O2]+H+;180.0676:[C7H6N4O2+H]+H+;181.0758:[C7H7N4O2+H]+H+;182.0601:[C7H8N3O3]+;182.079:[C8H8N2O3+H]+H+;183.0636:[C7H8N3O3]+H+;185.0712:[C7H8N3O3+2H]+H+;187.0862:[C8H10NO4+2H]+H+;191.0612:[C6H10N2O5]+H+;197.0739:[C8H8N3O3+2H]+H+;209.0705:[C8H8N4O3]+H+;210.0742:[C8H8N4O3+H]+H+;211.0772:[C9H10N2O4]+H+;212.1065:[C9H11N3O3+2H]+H+;227.0814:[C9H11N3O4+H]+H+;228.0847:[C9H11N2O5]+H+;229.0884:[C9H11N2O5+H]+H+;237.0658:[C9H8N4O4]+H+;238.0687:[C9H8N4O4+H]+H+;255.0764:[C10H11N3O5+H]+H+;256.0796:[C9H11N4O5]+H+;257.0822:[C9H11N4O5+H]+H+ UHFFFAOYSA MDWFCNXLWFANLX 774.9456231494585 99.0439_2.9;106.0659_5.8;117.0571_14.3;118.0635_4.2;119.0601_3.4;128.0497_67.1;129.047_6.4;134.0603_12.8;137.0685_2.9;140.0499_34.3;141.057_12.1;142.0531_9.3;145.0649_31.4;152.0495_3.2;153.0566_32.8;154.0651_485.2;155.0615_157.0;162.0525_3.9;163.0847_5.7;164.0483_10.7;165.0532_3.6;166.0497_3.6;167.0622_10.7;168.0429_3.8;168.0625_3.2;179.0213_3.2;179.06_52.1;180.0676_30.7;181.0758_592.3;182.0601_40.7;182.079_66.4;183.0636_6.6;185.0712_8.6;187.0862_3.6;191.0612_10.7;197.0739_4.4;209.0705_206.9;210.0742_26.4;211.0772_3.9;212.1065_6.0;227.0814_999.0;228.0847_121.3;229.0884_10.0;237.0658_171.3;238.0687_22.8;255.0764_713.6;256.0796_107.0;257.0822_11.4 48 83 770 770_CNP0049127 0.8857857643872393 0.8879882604411319 InChI=1S/C15H12N2O3/c1-20-15(19)13-12(11-7-4-8-16-11)9-5-2-3-6-10(9)14(18)17-13/h2-8,16H,1H3,(H,17,18) 1224.0;1772.0;2167.0;2648.0;2448.0;2548.0;1673.0;2448.0;1772.0;2448.0;1772.0;2548.0;2448.0;2448.0;896.0;2549.0;1324.0;1224.0;1573.0;1224.0;1325.0;1225.0;1585.0;1772.0;1573.0;1573.0;2548.0;1672.0;1585.0;1573.0;1573.0;1325.0;1673.0;1225.0;1325.0;2649.0;708.0;1225.0;348.0;348.0;448.0;2168.0;1325.0;2067.0;2167.0;360.0;460.0;843.0;460.0;1224.0;1324.0 2 78.0342:[c]1[c][c]nc1-[c];91.0543:[c]1[c][c]c([c][c]1)[c];101.038:[C]([c]n[c][O])O[C];106.0659:[c]1[c][c]nc1-[c][c][c];117.0571:[c]([c])[c][c]-c1[c][c][c]n1;118.0635:[c]([c])[c][c]-c1[c][c][c]n1;119.0601:[c]1[c][c]c(c([c]1)[c][O])[c];128.0497:[c]([c])[c][c][c]-c1[c][c][c]n1;129.047:c([c])(C(=O)O[C])n[c][O];130.0649:[c][c][c][c][c]-c([c])n[c][c];134.0603:[c]1[c][c][c]c([c]1)c(n[c])[O];140.0499:[c]([c])[c]c([c])[c]-c1[c][c][c]n1;141.057:[c]([c])[c]c([c])[c]-c1[c][c][c]n1;142.0531:[c]([c])[c]c([c])[c]-c1[c][c][c]n1;146.06:[c]1[c][c]c2c([c]1)c(n[c][c]2)[O];152.0495:c([c])(-[c]c(C(=O)O[C])[n])n[c];153.0566:[c]1[c][c]c([c][c]1)[c]-c2[c][c][c]n2;154.0651:[c]1[c][c]c([c][c]1)[c]-c2[c][c][c]n2;155.0369:[c]1[c][c]c2c([c]1)c(n[c]c2-[c])[O];155.0615:[c]1[c][c]c([c][c]1)[c]-c2[c][c][c]n2;162.0525:[c]1[c][c]nc1-[c]c(C(=O)O[C])[n];164.0483:[c]1[c][c]nc1-[c]c(C(=O)O[C])[n];165.0532:[c]1[c][c]c(c([c]1)[c])[c]-c2[c][c][c]n2;166.0497:c1([c])[c]c(nc([c]1)C(=O)O[C])[O];167.0622:[c]1[c][c]c([c][c]1)c(-c2[c][c][c]n2)[c];168.0429:[c]1[c][c]c2c([c]1)c(n[c]c2-[c][c])[O];168.0625:[c](-[c]n[c])c(C(=O)O[C])n[c][O];172.0742:[c]1[c][c]nc1-c2c([c])[c]c(n[c]2)[O];179.06:[c]1[c][c]c(c([c]1)[c][n])[c]-c2[c][c][c]n2;180.0676:[c]1[c][c]c([c][c]1)c(-c2[c][c][c]n2)[c][n];181.0758:[c]1[c][c]c([c][c]1)c(-c2[c][c][c]n2)[c][n];182.0601:[c]1[c][c]c(c([c]1)[c][O])[c]-c2[c][c][c]n2;182.079:[c]1[c][c]c([c][c]1)c(-c2[c][c][c]n2)[c][n];183.0636:[c]1[c][c]c(c([c]1)[c][O])[c]-c2[c][c][c]n2;185.0712:[c]1[c][c]c(c([c]1)[c][O])[c]-c2[c][c][c]n2;187.0862:[c]([c])c(c([c])[c]-c1[c][c][c]n1)c([n])[O];191.0612:[c]1[c][c]c2c([c]1)[c]n[c]c2-c3[c][c][c]n3;197.0739:[c]1[c][c]c(c([c]1)c([n])[O])[c]-c2[c][c][c]n2;209.0705:[c]1[c][c]c2c([c]1)c(n[c]c2-c3[c][c][c]n3)[O];210.0742:[c]1[c][c]c2c([c]1)c(n[c]c2-c3[c][c][c]n3)[O];211.0772:[c]1[c][c]c2c([c]1)c(n[c]c2-c3[c][c][c]n3)[O];212.1065:[c]1[c][c]c([c][c]1)c(-c2[c][c][c]n2)[c][C]O[C];227.0814:[c]1[c][c]c([c][c]1)c(-c2[c][c][c]n2)[c]C(=O)O[C];228.0847:[c]([c])c1[c]c(-c2[c][c][c]n2)c([C]O[C])nc1[O];229.0884:[c]([c])c1[c]c(-c2[c][c][c]n2)c([C]O[C])nc1[O];237.0658:[c]1[c][c]c2c([c]1)c(nc(c2-c3[c][c][c]n3)[C]=O)[O];238.0687:[c]1[c][c]c2c([c]1)c(nc(c2-c3[c][c][c]n3)[C]=O)[O];254.1174:[c]1[c][c]c2c([c]1)c(nc(c2-c3[c][c][c]n3)[C]O[C])[O];255.0764:[c]1[c][c]c2c([c]1)c(nc(c2-c3[c][c][c]n3)C(=O)[O])[O];256.0796:[c]([c])c1c([c])c(-c2[c][c][c]n2)c(C(=O)O[C])nc1[O];257.0822:[c]([c])c1c([c])c(-c2[c][c][c]n2)c(C(=O)O[C])nc1[O] 268.084792244 CNP0160667 C15H12N2O3 78.0342:[C5H4N]+;91.0543:[C7H4+2H]+H+;101.038:[C4H4NO2+2H]+H+;106.0659:[C7H5N+2H]+H+;117.0571:[C8H6N]+H+;118.0635:[C8H6N+H]+H+;119.0601:[C8H5O+H]+H+;128.0497:[C9H6N]+;129.047:[C5H4NO3+2H]+H+;130.0649:[C9H7N]+H+;134.0603:[C8H5NO+2H]+H+;140.0499:[C10H7N-H]+;141.057:[C10H7N]+;142.0531:[C10H7N]+H+;146.06:[C9H5NO+2H]+H+;152.0495:[C7H6N2O2+H]+H+;153.0566:[C11H8N-H]+;154.0651:[C11H8N]+;155.0369:[C10H5NO]+;155.0615:[C11H8N]+H+;162.0525:[C8H7N2O2-H]+;164.0483:[C8H7N2O2]+H+;165.0532:[C12H7N]+;166.0497:[C8H5NO3+2H]+H+;167.0622:[C12H8N]+H+;168.0429:[C11H6NO]+;168.0625:[C7H6N2O3+H]+H+;172.0742:[C10H6N2O+H]+H+;179.06:[C12H7N2]+;180.0676:[C12H8N2]+;181.0758:[C12H8N2]+H+;182.0601:[C12H9NO-H]+;182.079:[C12H8N2+H]+H+;183.0636:[C12H9NO]+;185.0712:[C12H9NO+H]+H+;187.0862:[C11H8N2O+2H]+H+;191.0612:[C13H7N2]+;197.0739:[C12H9N2O]+;209.0705:[C13H9N2O]+;210.0742:[C13H9N2O]+H+;211.0772:[C13H9N2O+H]+H+;212.1065:[C14H11NO+2H]+H+;227.0814:[C14H11NO2+H]+H+;228.0847:[C13H10N2O2+H]+H+;229.0884:[C13H10N2O2+2H]+H+;237.0658:[C14H8N2O2]+H+;238.0687:[C14H8N2O2+H]+H+;254.1174:[C15H12N2O2+H]+H+;255.0764:[C14H9N2O3+H]+H+;256.0796:[C14H11N2O3]+H+;257.0822:[C14H11N2O3+H]+H+ UHFFFAOYSA IADWMRZHOGHTMQ 760.7105082920889 78.0342_3.4;91.0543_45.7;101.038_3.3;106.0659_5.8;117.0571_14.3;118.0635_4.2;119.0601_3.4;128.0497_67.1;129.047_6.4;130.0649_8.6;134.0603_12.8;140.0499_34.3;141.057_12.1;142.0531_9.3;146.06_31.4;152.0495_3.2;153.0566_32.8;154.0651_485.2;155.0369_2.9;155.0615_157.0;162.0525_3.9;164.0483_10.7;165.0532_3.6;166.0497_3.6;167.0622_10.7;168.0429_3.8;168.0625_3.2;172.0742_4.3;179.06_52.1;180.0676_30.7;181.0758_592.3;182.0601_40.7;182.079_66.4;183.0636_6.6;185.0712_8.6;187.0862_3.6;191.0612_10.7;197.0739_4.4;209.0705_206.9;210.0742_26.4;211.0772_3.9;212.1065_6.0;227.0814_999.0;228.0847_121.3;229.0884_10.0;237.0658_171.3;238.0687_22.8;254.1174_3.7;255.0764_713.6;256.0796_107.0;257.0822_11.4 51 83 770 770_CNP0160667 0.9638383991469243 0.8565310365537546 InChI=1S/C15H12N2O3/c1-19-11-8-6-10(7-9-11)16-15-17-13-5-3-2-4-12(13)14(18)20-15/h2-9H,1H3,(H,16,17) 1629.0;1729.0;1608.0;865.0;1013.0;1113.0;405.0;2089.0;2397.0;1932.0;973.0;1989.0;1989.0;2089.0;1932.0;2132.0;1225.0;1989.0;2089.0;1932.0;1932.0;305.0;2396.0;665.0;1421.0;1521.0;2032.0;1977.0;1932.0;1932.0;961.0;1061.0;1932.0;2044.0;1932.0;1944.0;2132.0;1932.0;2032.0;1168.0;1932.0;2132.0;1068.0;1068.0;1168.0;1268.0;1168.0;1268.0;2032.0;360.0;460.0;820.0;460.0;1224.0;1324.0 2 78.0342:[c][c]c([c][c])[N];82.066:[c][c]c([c][c])[N];91.0543:[c]1[c][c]c([c][c]1)[c];110.0594:[c]1[c]c([c][c]c1[O])[N];118.0635:[c]1[c][c][c]c([c]1)n[c][N];119.0601:[c]1[c][c][c]c([c]1)n[c][N];124.0755:[c]1[c]c([c][c]c1O[C])[N];125.0766:[c]([c][c][N][c][n])[c]O[C];127.0546:[c]([c][c][N][c]o)[c]O[C];129.047:[c]1[c][c][c]c([c]1)n[c][N][c];134.0603:[c]1[c]c([c][c]c1O[C])[N][c];137.0685:[c]([c][c][N][c][n])c([c])O[C];140.0499:[c]([c][c][N]c([n])o)[c]O[C];141.057:[c]([c][c][N]c([n])o)[c]O[C];142.0531:[c]1[c][c][c]c([c]1)n[c][N][c][c];145.0649:[c]1[c][c][c]c([c]1)n[c][N][c][c];152.0495:[c]1[c]c([c][c]c1[O])[N]c([n])o;153.0566:[c]([c][c][N]c([n])o)c([c])O[C];154.0651:[c]([c][c][N]c([n])o)c([c])O[C];155.0615:[c]1[c][c][c]c([c]1)n[c][N]c([c])[c];156.0644:[c]1[c][c][c]c([c]1)n[c][N]c([c])[c];162.0525:[c]1[c][c]c2c([c]1)nc([N])oc2=O;163.0847:[c]1[c]c([c][c]c1O[C])[N][c]n[c];164.0483:[c]1[c]c([c][c]c1O[C])[N]c([n])o;165.0532:[c]1[c]c([c][c]c1[O])[N][c]oc=O;166.0497:[c]1[c]c([c][c]c1[O])[N][c]oc=O;167.0622:[c]1[c][c][c]c([c]1)n[c][N]c([c])[c][c];168.0429:[c]([c][c][N]c([n])oc=O)[c]O[C];168.0625:[c]1[c][c][c]c([c]1)n[c][N]c([c])[c][c];172.0742:[c]1[c][c][c]c([c]1)nc([N]c([c])[c])o;179.06:[c]1[c]c([c][c]c1O[C])[N][c]oc=O;180.0676:[c]1[c]c([c][c]c1O[C])[N][c]oc=O;181.0758:[c]1[c][c][c]c([c]1)n[c][N]c([c][c])[c][c];182.0601:[c]1[c][c]c(c([c]1)n[c][N]c([c])[c])c=O;182.079:[c]1[c][c][c]c([c]1)n[c][N]c([c][c])[c][c];183.0636:[c]1[c][c]c(c([c]1)n[c][N]c([c])[c])c=O;184.1119:[c]1[c][c][c]c([c]1)n[c][N]c([c][c])[c][c];185.0712:[c]1[c]c([c][c]c1O[C])[N][c]n[c][c][c];187.0862:[c]1[c]c([c][c]c1O[C])[N][c]n[c][c][c];191.0612:[c]1[c][c][c]c([c]1)n[c][N]c2[c][c][c][c][c]2;197.0739:[c]1[c][c][c]c([c]1)nc([N]c([c][c])[c][c])o;201.1012:[c]([c])c([c])n[c][N]c1[c][c]c([c][c]1)O[C];209.0705:[c]1[c][c][c]c([c]1)nc([N]c2[c][c][c][c][c]2)o;210.0742:[c]1[c][c][c]c([c]1)n[c][N]c2[c][c]c([c][c]2)[O];211.0772:[c]1[c][c][c]c([c]1)n[c][N]c2[c][c]c([c][c]2)[O];212.1065:[c]1[c][c][c]c([c]1)n[c][N]c2[c][c]c([c][c]2)[O];227.0814:[c]1[c][c][c]c([c]1)nc([N]c2[c][c]c([c][c]2)[O])o;228.0847:[c]1[c][c][c]c([c]1)nc([N]c2[c][c]c([c][c]2)[O])o;229.0884:[c]([c])c([c][c])nc([N]c1[c][c]c([c][c]1)O[C])o;237.0658:[c]1[c][c]c2c([c]1)nc([N]c3[c][c][c][c][c]3)oc2=O;238.0687:[c]1[c][c]c2c([c]1)nc([N]c3[c][c][c][c][c]3)oc2=O;254.1174:[c]1[c][c]c(c([c]1)n[c][N]c2[c][c]c([c][c]2)O[C])c=O;255.0764:[c]1[c][c]c2c([c]1)nc([N]c3[c][c]c([c][c]3)[O])oc2=O;256.0796:[c]([c])c1c([c])c(=O)oc([N]c2[c][c]c([c][c]2)O[C])n1;257.0822:[c]([c])c1c([c])c(=O)oc([N]c2[c][c]c([c][c]2)O[C])n1 268.084792244 CNP0070613 C15H12N2O3 78.0342:[C5H5N-H]+;82.066:[C5H5N+2H]+H+;91.0543:[C7H4+2H]+H+;110.0594:[C6H5NO+2H]+H+;118.0635:[C7H5N2]+H+;119.0601:[C7H5N2+H]+H+;124.0755:[C7H8NO+H]+H+;125.0766:[C6H6N2O+2H]+H+;127.0546:[C6H6NO2+2H]+H+;129.047:[C8H5N2]+;134.0603:[C8H8NO]+;137.0685:[C7H7N2O+H]+H+;140.0499:[C6H6N2O2+H]+H+;141.057:[C6H6N2O2+2H]+H+;142.0531:[C9H6N2]+;145.0649:[C9H6N2+2H]+H+;152.0495:[C7H5N2O2+2H]+H+;153.0566:[C7H7N2O2+H]+H+;154.0651:[C7H7N2O2+2H]+H+;155.0615:[C10H7N2]+;156.0644:[C10H7N2]+H+;162.0525:[C8H5N2O2]+H+;163.0847:[C9H8N2O+2H]+H+;164.0483:[C8H8N2O2]+;165.0532:[C8H5NO3+H]+H+;166.0497:[C8H5NO3+2H]+H+;167.0622:[C11H8N2-H]+;168.0429:[C7H6N2O3+H]+H+;168.0625:[C11H8N2]+;172.0742:[C10H7N2O]+H+;179.06:[C9H8NO3]+H+;180.0676:[C9H8NO3+H]+H+;181.0758:[C12H9N2]+;182.0601:[C11H7N2O-H]+;182.079:[C12H9N2]+H+;183.0636:[C11H7N2O]+;184.1119:[C12H9N2+2H]+H+;185.0712:[C11H9N2O]+;187.0862:[C11H9N2O+H]+H+;191.0612:[C13H8N2-H]+;197.0739:[C12H9N2O]+;201.1012:[C12H10N2O+2H]+H+;209.0705:[C13H8N2O]+H+;210.0742:[C13H9N2O]+H+;211.0772:[C13H9N2O+H]+H+;212.1065:[C13H9N2O+2H]+H+;227.0814:[C13H9N2O2+H]+H+;228.0847:[C13H9N2O2+2H]+H+;229.0884:[C13H11N2O2+H]+H+;237.0658:[C14H8N2O2]+H+;238.0687:[C14H8N2O2+H]+H+;254.1174:[C15H12N2O2+H]+H+;255.0764:[C14H9N2O3+H]+H+;256.0796:[C14H11N2O3]+H+;257.0822:[C14H11N2O3+H]+H+ UHFFFAOYSA UHVKKDSXQJGPDB 733.7621331402181 78.0342_3.4;82.066_2.9;91.0543_45.7;110.0594_3.0;118.0635_4.2;119.0601_3.4;124.0755_12.8;125.0766_3.0;127.0546_27.8;129.047_6.4;134.0603_12.8;137.0685_2.9;140.0499_34.3;141.057_12.1;142.0531_9.3;145.0649_31.4;152.0495_3.2;153.0566_32.8;154.0651_485.2;155.0615_157.0;156.0644_9.3;162.0525_3.9;163.0847_5.7;164.0483_10.7;165.0532_3.6;166.0497_3.6;167.0622_10.7;168.0429_3.8;168.0625_3.2;172.0742_4.3;179.06_52.1;180.0676_30.7;181.0758_592.3;182.0601_40.7;182.079_66.4;183.0636_6.6;184.1119_3.9;185.0712_8.6;187.0862_3.6;191.0612_10.7;197.0739_4.4;201.1012_9.3;209.0705_206.9;210.0742_26.4;211.0772_3.9;212.1065_6.0;227.0814_999.0;228.0847_121.3;229.0884_10.0;237.0658_171.3;238.0687_22.8;254.1174_3.7;255.0764_713.6;256.0796_107.0;257.0822_11.4 55 83 770 770_CNP0070613 0.8675787863498364 0.8541486727099847 InChI=1S/C15H12N2O3/c1-20-11-4-2-8-9-6-7-16-10-3-5-12(18)17(13(9)10)14(8)15(11)19/h2,4,6-7,19H,3,5H2,1H3 2184.0;2284.0;1224.0;2285.0;2241.0;2185.0;2285.0;2449.0;2185.0;2068.0;2185.0;2242.0;2548.0;2285.0;2185.0;2242.0;2067.0;2550.0;1967.0;2067.0;2142.0;2548.0;2167.0;2067.0;1967.0;2550.0;1967.0;1324.0;1113.0;2067.0;1967.0;1967.0;1113.0;2067.0;1213.0;1324.0;2184.0;1213.0;1013.0;1113.0;1213.0;2167.0;653.0;753.0;1977.0;360.0;460.0;843.0;460.0;796.0;1324.0 2 78.0342:[c]([c][c])n[c][C];82.066:[C][C][c]n[c][c];99.0439:[c]([c])c([c][O])O[C];106.0659:[C][C]c1[c][c][c][c]n1;110.0594:[C]([C][c]n[c][c])[C]=O;117.0571:[C][C]c1[c]c([c][c]n1)[c];118.0635:[C][C]c1[c]c([c][c]n1)[c];119.0601:[c]([c][c][c][c][c])[c]O[C];128.0497:[c][c][c]c1[c][c]nc([C])[c]1;129.047:[C]1[C]c2c([c][c][c]n2)n[C]1;130.0649:[C][C]c1[c]c([c][c]n1)[c][c];134.0603:[C]([C]c1[c][c][c][c]n1)[C]=O;137.0685:[c]([c][c][c][c])c([c][O])O[C];141.057:[c][c][c]c1[c][c]nc([C][C])[c]1;142.0531:[c][c][c]c1[c][c]nc([C][C])[c]1;146.06:[C]([C]c1[c]c([c][c]n1)[c])[C]=O;153.0566:[C]1[C]c2c3c([c][c]n2)[c][c]n3[C]1;155.0369:[C]1[C][c]c2c([c][c])[c][c]n2C1=O;155.0615:[C]1[C]c2c3c([c][c]n2)[c][c]n3[C]1;156.0644:[C]1[C]c2c3c([c][c]n2)[c][c]n3[C]1;162.0525:[c]1[c]c([c][c])c(c(c1O[C])[O])[n];164.0483:[C]1[C]c([c]n(C1=O)[c][c][O])n[c];165.0532:[C]1[C]c2c3c([c][c]n2)c([c])[c]n3[C]1;166.0497:[C]1[C]c2c3c([c][c]n2)c([c])[c]n3[C]1;167.0622:[C]1[C]c2c3c([c][c]n2)c([c])[c]n3[C]1;168.0429:[C]1[C][c]c2c([c][c])c([c])[c]n2C1=O;168.0625:[C]1[C]c2c3c([c][c]n2)c([c])[c]n3[C]1;172.0742:[C]1[C]c2c3c([c][c]n2)[c][c]n3C1=O;179.0213:[c]1[c]c2c3[c][c]n[c]c3nc2c([c]1)[O];179.06:[c][c]c1c2[c][c]nc3[C][C][C]n(c23)[c]1;180.0676:[c][c]c1c2[c][c]nc3[C][C][C]n(c23)[c]1;181.0758:[c][c]c1c2[c][c]nc3[C][C][C]n(c23)[c]1;182.0601:[c]1[c]c2c3[c][c]n[c]c3nc2c([c]1)[O];182.079:[c][c]c1c2[c][c]nc3[C][C][C]n(c23)[c]1;183.0636:[c]1[c]c2c3[c][c]n[c]c3nc2c([c]1)[O];185.0712:[C]1[C]c2c3c([c][c]n2)c([c])[c]n3C1=O;191.0612:[c]1[c][c]c(c(c1O[C])[O])n(C([C])=O)[c];197.0739:[c]1[c]c2c3[c][c]nc([C])c3nc2c([c]1)[O];209.0705:[c]1[c]c2c3[c][c]nc([C])c3nc2[c]c1O[C];210.0742:[c]1[c]c2c3[c][c]nc([C])c3nc2[c]c1O[C];211.0772:[c]1[c]c2c3[c][c]nc([C])c3nc2[c]c1O[C];212.1065:[c][c]c1c2[c][c]nc3[C][C][C]n(c23)c1[c][O];227.0814:[c]1[c]c2c3[c][c]nc([C])c3nc2c(c1O[C])[O];228.0847:[c]1[c]c2c3[c][c]nc([C])c3nc2c(c1O[C])[O];229.0884:[C][C]c1c2c([c][c]n1)[c]c(c(c([c])O[C])[O])n2;237.0658:[c]1[c]c2c3[c][c]nc4[C][C]C(n(c34)c2c([c]1)[O])=O;238.0687:[c]1[c]c2c3[c][c]nc4[C][C]C(n(c34)c2c([c]1)[O])=O;254.1174:[c]1[c]c2c3[c][c]nc4[C][C][C]n(c34)c2c(c1O[C])[O];255.0764:[c]1[c]c2c3[c][c]nc4[C][C]C(n(c34)c2c(c1[O])[O])=O;256.0796:[c]1[c]c2c3[c][c]n[c]c3n(C([C])=O)c2c(c1O[C])[O];257.0822:[C]1[C]c2c3c([c][c]n2)[c]c(c(c([c])O[C])[O])n3C1=O 268.084792244 CNP0170999 C15H12N2O3 78.0342:[C5H4N]+;82.066:[C5H6N+H]+H+;99.0439:[C5H6O2]+H+;106.0659:[C7H6N+H]+H+;110.0594:[C6H6NO+H]+H+;117.0571:[C8H6N]+H+;118.0635:[C8H6N+H]+H+;119.0601:[C8H7O]+;128.0497:[C9H6N]+;129.047:[C8H6N2-H]+;130.0649:[C9H7N]+H+;134.0603:[C8H6NO+H]+H+;137.0685:[C8H7O2+H]+H+;141.057:[C10H8N-H]+;142.0531:[C10H8N]+;146.06:[C9H6NO+H]+H+;153.0566:[C10H6N2-H]+;155.0369:[C10H6NO-H]+;155.0615:[C10H6N2]+H+;156.0644:[C10H6N2+H]+H+;162.0525:[C9H7NO2]+H+;164.0483:[C8H6N2O2+H]+H+;165.0532:[C11H7N2-2H]+;166.0497:[C11H7N2-H]+;167.0622:[C11H7N2]+;168.0429:[C11H7NO-H]+;168.0625:[C11H7N2]+H+;172.0742:[C10H6N2O+H]+H+;179.0213:[C11H4N2O-H]+;179.06:[C12H8N2-H]+;180.0676:[C12H8N2]+;181.0758:[C12H8N2]+H+;182.0601:[C11H4N2O+H]+H+;182.079:[C12H8N2+H]+H+;183.0636:[C11H4N2O+2H]+H+;185.0712:[C11H7N2O+H]+H+;191.0612:[C10H8NO3]+H+;197.0739:[C12H6N2O+2H]+H+;209.0705:[C13H8N2O]+H+;210.0742:[C13H8N2O+H]+H+;211.0772:[C13H8N2O+2H]+H+;212.1065:[C13H9N2O+2H]+H+;227.0814:[C13H10N2O2]+H+;228.0847:[C13H10N2O2+H]+H+;229.0884:[C13H11N2O2+H]+H+;237.0658:[C14H8N2O2]+H+;238.0687:[C14H8N2O2+H]+H+;254.1174:[C15H12N2O2+H]+H+;255.0764:[C14H9N2O3+H]+H+;256.0796:[C14H10N2O3+H]+H+;257.0822:[C14H11N2O3+H]+H+ UHFFFAOYSA OCUZCJTWWISTKU 731.7212399310774 78.0342_3.4;82.066_2.9;99.0439_2.9;106.0659_5.8;110.0594_3.0;117.0571_14.3;118.0635_4.2;119.0601_3.4;128.0497_67.1;129.047_6.4;130.0649_8.6;134.0603_12.8;137.0685_2.9;141.057_12.1;142.0531_9.3;146.06_31.4;153.0566_32.8;155.0369_2.9;155.0615_157.0;156.0644_9.3;162.0525_3.9;164.0483_10.7;165.0532_3.6;166.0497_3.6;167.0622_10.7;168.0429_3.8;168.0625_3.2;172.0742_4.3;179.0213_3.2;179.06_52.1;180.0676_30.7;181.0758_592.3;182.0601_40.7;182.079_66.4;183.0636_6.6;185.0712_8.6;191.0612_10.7;197.0739_4.4;209.0705_206.9;210.0742_26.4;211.0772_3.9;212.1065_6.0;227.0814_999.0;228.0847_121.3;229.0884_10.0;237.0658_171.3;238.0687_22.8;254.1174_3.7;255.0764_713.6;256.0796_107.0;257.0822_11.4 51 83 770 770_CNP0170999 0.889920780833463 0.8425778746493294 InChI=1S/C10H12N4O5/c15-2-5-4(16)1-6(19-5)14-3-11-8-7(14)9(17)13-10(18)12-8/h3-6,15-16H,1-2H2,(H2,12,13,17,18) 665.0;1574.0;1774.0;808.0;305.0;305.0;405.0;1574.0;1574.0;2022.0;1674.0;1774.0;1586.0;1586.0;2285.0;1226.0;2022.0;1573.0;1673.0;1773.0;2121.0;2185.0;1168.0;1585.0;1573.0;808.0;1673.0;1921.0;1921.0;2285.0;808.0;708.0;808.0;1785.0;1225.0;1225.0;1921.0;2121.0;2286.0;1068.0;1225.0;708.0;808.0;1226.0;2145.0;1325.0;2121.0;2186.0;348.0;448.0;696.0;796.0;1326.0 2 99.0439:[C]1([C][C]O[C]1[C])[O];101.038:[C]1([C][C]([n])O[C]1)[O];103.0543:[C]1([C][C]([n])O[C]1)[O];106.0659:[C]([C])([C]([C][O])[O])[O];117.0571:[C]1([C][C]O[C]1[C][O])[O];118.0635:[C]1([C][C]O[C]1[C][O])[O];119.0601:[C]1([C][C]O[C]1[C][O])[O];127.0546:[C]1([C][C](n[c][n])O[C]1)[O];128.0497:[C]1([C][C](n[c][n])O[C]1)[O];129.047:[C]([C][O])([C][O])O[C]n[c];129.0693:[C]1([C][C](n[c][n])O[C]1)[O];130.0649:[C]1([C][C](n[c][n])O[C]1)[O];140.0499:[C]1([C][C](n[c][n])O[C]1[C])[O];141.057:[C]1([C][C](n[c][n])O[C]1[C])[O];142.0531:[C]([C][O])([C][O])O[C]([C])n[c];145.0649:[C]1([C][C](n[c])O[C]1[C][O])[O];146.06:[C]([C][O])([C][O])O[C]n[c][n];152.0495:[C]1([C][C](n2[c]n[c][c]2)O[C]1)[O];153.0566:[C]1([C][C](n2[c]n[c][c]2)O[C]1)[O];154.0651:[C]1([C][C](n2[c]n[c][c]2)O[C]1)[O];155.0615:[C]([C][O])O[C]n1[c]nc([c]1)[n];156.0644:[C]([C][O])([C][O])O[C]([C])n([c])[c];162.0525:[C]([C])n1[c]nc2c1[c]nc(n2)[O];164.0483:[C]1([C][C](n2[c]n[c][c]2)O[C]1[C])[O];165.0532:[C]1([C][C](n2[c]nc([c]2)[n])O[C]1)[O];166.0497:c12c(c(nc(n1)[O])[O])n([c]n2)[C];167.0622:[C]1([C][C](n2[c]nc([c]2)[n])O[C]1)[O];168.0429:[C]([C][O])([C][O])O[C]n1[c]n[c][c]1;168.0625:[C]([C][O])([C][O])O[C]n1[c]n[c][c]1;172.0742:[C]([C][O])([C][O])O[C]([C])n([c][n])[c];179.0213:c12c(c(nc(n1)[O])[O])n([c]n2)[C][O];179.06:[C]([C])n1[c]nc2c1c(nc(n2)[O])[O];180.0676:[C]([C])n1[c]nc2c1c(nc(n2)[O])[O];181.0758:[C]1([C][C](n2[c]nc([c]2)[n])O[C]1[C])[O];182.0601:[C]1([C][C](n2[c]n[c][c]2)O[C]1[C][O])[O];182.079:[C]1([C][C](n2[c]n[c][c]2)O[C]1[C][O])[O];183.0636:[C]([C][O])([C][O])O[C]n1[c]nc([c]1)[n];185.0712:[C]([C][O])([C][O])O[C]n1[c]nc([c]1)[n];187.0862:[C]([C][O])([C][O])O[C]([C])n([c])[c][c][O];191.0612:[C][C][C]n1[c]nc2c1c(nc(n2)[O])[O];197.0739:[C]1([C][C](n2[c]nc([c]2)[n])O[C]1[C][O])[O];209.0705:[C]([C][C]n1[c]nc2c1c(nc(n2)[O])[O])[O];210.0742:[C]([C][C]n1[c]nc2c1c(nc(n2)[O])[O])[O];211.0772:[C]1([C][C](n2[c]n[c]c2[c][O])O[C]1[C][O])[O];212.1065:[C]([C][C]n1[c]nc([c]1)n[c][O])([C][C][O])[O];227.0814:[C]1([C][C](n2[c]nc([c]2)n[c][O])O[C]1[C][O])[O];228.0847:[C]([C][O])([C][O])O[C]n1[c]nc([c]1)nc([n])[O];229.0884:[C]([C][O])([C][O])O[C]([C])n([c])[c]c(n[c][O])[O];237.0658:[C]1([C][C](n2[c]nc3c2c(nc(n3)[O])[O])O[C]1)[O];238.0687:[C]1([C][C](n2[c]nc3c2c(nc(n3)[O])[O])O[C]1)[O];255.0764:[C]([C][O])([C][O])O[C]n1[c]nc2c1c(nc(n2)[O])[O];256.0796:[C]([C][O])([C][O])O[C]n1[c]nc2c1c(nc(n2)[O])[O];257.0822:[C]1([C][C](nc2c([n])nc(nc2[O])[O])O[C]1[C][O])[O] 268.08076948400003 CNP0189568 C10H12N4O5 99.0439:[C5H7O2]+;101.038:[C4H6NO2]+H+;103.0543:[C4H6NO2+2H]+H+;106.0659:[C4H8O3+H]+H+;117.0571:[C5H9O3]+;118.0635:[C5H9O3]+H+;119.0601:[C5H9O3+H]+H+;127.0546:[C5H7N2O2]+;128.0497:[C5H7N2O2]+H+;129.047:[C5H8NO3-H]+;129.0693:[C5H7N2O2+H]+H+;130.0649:[C5H7N2O2+2H]+H+;140.0499:[C6H8N2O2]+;141.057:[C6H8N2O2]+H+;142.0531:[C6H9NO3-H]+;145.0649:[C6H10NO3]+H+;146.06:[C5H8N2O3+H]+H+;152.0495:[C7H7N2O2]+H+;153.0566:[C7H7N2O2+H]+H+;154.0651:[C7H7N2O2+2H]+H+;155.0615:[C6H6N3O2+2H]+H+;156.0644:[C7H10NO3]+;162.0525:[C7H4N4O+H]+H+;164.0483:[C8H8N2O2]+;165.0532:[C7H7N3O2]+;166.0497:[C6H4N4O2+H]+H+;167.0622:[C7H7N3O2+H]+H+;168.0429:[C7H8N2O3]+;168.0625:[C7H8N2O3]+;172.0742:[C7H10N2O3+H]+H+;179.0213:[C6H4N4O3-H]+;179.06:[C7H6N4O2]+H+;180.0676:[C7H6N4O2+H]+H+;181.0758:[C8H8N3O2+2H]+H+;182.0601:[C8H10N2O3]+;182.079:[C8H10N2O3]+;183.0636:[C7H8N3O3]+H+;185.0712:[C7H8N3O3+2H]+H+;187.0862:[C8H11NO4+H]+H+;191.0612:[C8H6N4O2]+H+;197.0739:[C8H10N3O3]+H+;209.0705:[C8H8N4O3]+H+;210.0742:[C8H8N4O3+H]+H+;211.0772:[C9H11N2O4]+;212.1065:[C9H11N3O3+2H]+H+;227.0814:[C9H11N3O4+H]+H+;228.0847:[C8H9N4O4+2H]+H+;229.0884:[C9H12N2O5]+H+;237.0658:[C9H8N4O4]+H+;238.0687:[C9H8N4O4+H]+H+;255.0764:[C9H10N4O5]+H+;256.0796:[C9H10N4O5+H]+H+;257.0822:[C9H11N4O5+H]+H+ UHFFFAOYSA CMWAWVXQXJHWLC 721.8089155612782 99.0439_2.9;101.038_3.3;103.0543_4.9;106.0659_5.8;117.0571_14.3;118.0635_4.2;119.0601_3.4;127.0546_27.8;128.0497_67.1;129.047_6.4;129.0693_15.0;130.0649_8.6;140.0499_34.3;141.057_12.1;142.0531_9.3;145.0649_31.4;146.06_31.4;152.0495_3.2;153.0566_32.8;154.0651_485.2;155.0615_157.0;156.0644_9.3;162.0525_3.9;164.0483_10.7;165.0532_3.6;166.0497_3.6;167.0622_10.7;168.0429_3.8;168.0625_3.2;172.0742_4.3;179.0213_3.2;179.06_52.1;180.0676_30.7;181.0758_592.3;182.0601_40.7;182.079_66.4;183.0636_6.6;185.0712_8.6;187.0862_3.6;191.0612_10.7;197.0739_4.4;209.0705_206.9;210.0742_26.4;211.0772_3.9;212.1065_6.0;227.0814_999.0;228.0847_121.3;229.0884_10.0;237.0658_171.3;238.0687_22.8;255.0764_713.6;256.0796_107.0;257.0822_11.4 53 83 770 770_CNP0189568 0.8566908528563053 0.8412204539643848 InChI=1S/C15H12N2O3/c1-20-14-13(18)11-12-9(6-7-16-11)8-4-2-3-5-10(8)17(12)15(14)19/h2-7,13-14,18H,1H3 2142.0;2548.0;2186.0;2185.0;2449.0;2242.0;2549.0;2184.0;2141.0;1977.0;2243.0;2142.0;2142.0;1977.0;2285.0;2186.0;1877.0;2286.0;2184.0;1977.0;2077.0;1685.0;753.0;653.0;653.0;1920.0;753.0;1977.0;2120.0;1113.0;1213.0;1639.0;1920.0;2285.0;1877.0;1977.0;2142.0;653.0;1013.0;1113.0;1213.0;1113.0;1213.0;1977.0;360.0;460.0;843.0;460.0;1224.0;1324.0 2 78.0342:[c]([c][c])[c][c][n];91.0543:[c]([c][c][c][c][c])[c];99.0439:[c][c][C]([C]O[C])[O];101.038:[C]([c][n])([C]O[C])[O];103.0543:[c]([c][c][c][c][c][c])[c];117.0571:[c]1[c][c]c([c][c])c([c]1)[n];118.0635:[c]([c][c][c][c][c][c][n])[c];127.0546:[c]([c])n[c][C]([C]O[C])[O];128.0497:[c]([c])c1c([c])[c]nc1[c][c];129.047:[c]1[c]c2c([c])[c]nc2[c]n1;130.0649:[c]1[c][c]c([c][c][c])c([c]1)[n];140.0499:[c]([c])c1c([c][c])[c]nc1[c][c];141.057:[c]([c])c1c([c][c])[c]nc1[c][c];142.0531:[c]([c])c1[c]c2[c][c]n[c]c2n1;146.06:[c]([c])[c]c1[c][c]nc([c]1)[C][O];152.0495:[c]([c])c(c1[c][c]n[c][c]1)[c][c][c];153.0566:[c]([c])c1c([c])c2[c][c]n[c]c2n1;154.0651:[c]([c])c(c1[c][c]n[c][c]1)[c][c][c];155.0369:[c]([c])c1c([c])[c]n(c1[c][c])[C]=O;155.0615:[c]([c])c1c([c])c2[c][c]n[c]c2n1;156.0644:[c]([c])c1c([c])c2[c][c]n[c]c2n1;162.0525:[c]1[c][c]c2c([C]([C]C(n2)=O)[O])n1;165.0532:[c]1[c][c]c2c3[c][c]n[c]c3nc2[c]1;166.0497:[c]1[c][c]c2c3[c][c]n[c]c3nc2[c]1;167.0622:[c]1[c][c]c2c3[c][c]n[c]c3nc2[c]1;168.0429:[c]([c])c1[c]c2[c][c]n[c]c2n1[C]=O;168.0625:[c]1[c][c]c2c3[c][c]n[c]c3nc2[c]1;172.0742:[c]([c])c1[c]c2[c][c]nc(c2n1)[C][O];179.0213:[c]([c])c1c([c])c2[c][c]n[c]c2n1[C]=O;179.06:[c]1[c][c]c2c3[c][c]nc(c3nc2[c]1)[C];180.0676:[c]1[c][c]c2c3[c][c]nc(c3nc2[c]1)[C];181.0758:[c]1[c][c]c2c3[c][c]n[c]c3n(c2[c]1)[C];182.0601:[c]([c])c1c([c])c2[c][c]n[c]c2n1[C]=O;182.079:[c]([c][c])[c][c]nC([C]([C][O])O[C])=O;183.0636:[c]([c])c1c([c])c2[c][c]nc(c2n1)[C][O];185.0712:[c]([c])c1c([c])c2[c][c]nc(c2n1)[C][O];191.0612:[c]1[c]c([c])[c]c([C]([C]([C]=O)O[C])[O])n1;197.0739:[c]1[c][c]c2c3[c][c]nc(c3nc2[c]1)[C][O];209.0705:[c]1[c][c]c2c3[c][c]nc(c3nc2[c]1)[C]([C])[O];210.0742:[c]1[c][c]c2c3[c][c]nc(c3nc2[c]1)[C]([C])[O];211.0772:[c]1[c][c]c2c3[c][c]nc(c3nc2[c]1)[C]([C])[O];227.0814:[c]1[c][c]c2c3[c][c]nc(c3nc2[c]1)[C]([C][O])[O];228.0847:[c]1[c][c]c2c3[c][c]nc(c3nc2[c]1)[C]([C][O])[O];229.0884:[c]([c])c1c([c])c2[c][c]nc(c2n1)[C]([C]O[C])[O];237.0658:[c]1[c][c]c2c3[c][c]nc4c3n(c2[c]1)C([C][C]4[O])=O;238.0687:[c]1[c][c]c2c3[c][c]nc4c3n(c2[c]1)C([C][C]4[O])=O;254.1174:[c]1[c][c]c2c3[c][c]nc4c3n(c2[c]1)[C][C]([C]4[O])O[C];255.0764:[c]1[c][c]c2c3[c][c]nc4c3n(c2[c]1)C([C]([C]4[O])[O])=O;256.0796:[c]([c])c1c([c])c2[c][c]nc3c2n1C([C]([C]3[O])O[C])=O;257.0822:[c]([c])c1c([c])c2[c][c]nc3c2n1C([C]([C]3[O])O[C])=O 268.084792244 CNP0177665 C15H12N2O3 78.0342:[C5H4N]+;91.0543:[C7H5+H]+H+;99.0439:[C5H6O2]+H+;101.038:[C4H6NO2]+H+;103.0543:[C8H6]+H+;117.0571:[C8H5N+H]+H+;118.0635:[C8H6N+H]+H+;127.0546:[C6H8NO2]+H+;128.0497:[C9H5N]+H+;129.047:[C8H3N2+H]+H+;130.0649:[C9H6N+H]+H+;140.0499:[C10H6N]+;141.057:[C10H6N]+H+;142.0531:[C9H4N2+H]+H+;146.06:[C9H6NO+H]+H+;152.0495:[C11H6N]+;153.0566:[C10H5N2]+;154.0651:[C11H6N+H]+H+;155.0369:[C10H5NO]+;155.0615:[C10H5N2+H]+H+;156.0644:[C10H5N2+2H]+H+;162.0525:[C8H4N2O2+H]+H+;165.0532:[C11H6N2-H]+;166.0497:[C11H6N2]+;167.0622:[C11H6N2]+H+;168.0429:[C10H4N2O]+;168.0625:[C11H6N2+H]+H+;172.0742:[C10H6N2O+H]+H+;179.0213:[C11H5N2O-2H]+;179.06:[C12H5N2+H]+H+;180.0676:[C12H5N2+2H]+H+;181.0758:[C12H6N2+2H]+H+;182.0601:[C11H5N2O]+H+;182.079:[C9H10NO3+H]+H+;183.0636:[C11H7N2O]+;185.0712:[C11H7N2O+H]+H+;191.0612:[C10H8NO3]+H+;197.0739:[C12H8N2O]+H+;209.0705:[C13H8N2O]+H+;210.0742:[C13H8N2O+H]+H+;211.0772:[C13H8N2O+2H]+H+;227.0814:[C13H9N2O2+H]+H+;228.0847:[C13H9N2O2+2H]+H+;229.0884:[C13H11N2O2+H]+H+;237.0658:[C14H8N2O2]+H+;238.0687:[C14H8N2O2+H]+H+;254.1174:[C15H12N2O2+H]+H+;255.0764:[C14H9N2O3+H]+H+;256.0796:[C14H11N2O3]+H+;257.0822:[C14H11N2O3+H]+H+ UHFFFAOYSA VEGRUGZMFGLWIS 720.6460576438803 78.0342_3.4;91.0543_45.7;99.0439_2.9;101.038_3.3;103.0543_4.9;117.0571_14.3;118.0635_4.2;127.0546_27.8;128.0497_67.1;129.047_6.4;130.0649_8.6;140.0499_34.3;141.057_12.1;142.0531_9.3;146.06_31.4;152.0495_3.2;153.0566_32.8;154.0651_485.2;155.0369_2.9;155.0615_157.0;156.0644_9.3;162.0525_3.9;165.0532_3.6;166.0497_3.6;167.0622_10.7;168.0429_3.8;168.0625_3.2;172.0742_4.3;179.0213_3.2;179.06_52.1;180.0676_30.7;181.0758_592.3;182.0601_40.7;182.079_66.4;183.0636_6.6;185.0712_8.6;191.0612_10.7;197.0739_4.4;209.0705_206.9;210.0742_26.4;211.0772_3.9;227.0814_999.0;228.0847_121.3;229.0884_10.0;237.0658_171.3;238.0687_22.8;254.1174_3.7;255.0764_713.6;256.0796_107.0;257.0822_11.4 50 83 770 770_CNP0177665 0.878872906795215 0.8408621481669951 InChI=1S/C12H16N2O3S/c1-6-7(2)18-11(13-6)14-10(16)8-5-9(15)17-12(8,3)4/h8H,5H2,1-4H3,(H,13,14,16) 1651.0;1551.0;696.0;1186.0;1213.0;1594.0;1113.0;713.0;1061.0;1013.0;1161.0;1842.0;908.0;713.0;613.0;1201.0;1842.0;1156.0;1942.0;1256.0;2042.0;348.0;405.0;305.0;1746.0;1056.0;1056.0;1156.0;1256.0;696.0;1186.0;696.0;1186.0;696.0;1168.0;1645.0;1168.0;2054.0;1156.0;808.0;708.0;708.0;808.0;708.0;808.0;1325.0;808.0;908.0;820.0;448.0;796.0 2 78.0342:c([C])([c][C])n[c];82.066:c([C])([c][C])n[c];99.0439:[C]1[C]C(=O)O[C]1[C];101.038:c([C])(c([C])s)[n];110.0594:[C]([C])(C(=[N])[O])[C]([C])[C];125.0766:c([C])([c][C])n[c]N=[C][O];127.0546:[C]([C])(C(=[N])[O])C([C])([C])[O];128.0497:c1([C])c([C])sc(n1)[N];129.047:[C]1([C]C(=O)O[C]1[C])[C][O];129.0693:[C]([C])(C(=[N])[O])C([C])([C])[O];130.0649:[C]1([C]C(=O)O[C]1[C])[C][O];137.0685:c([C])([c][C])n[c]N=C([C])[O];140.0499:c1([C])c([C])sc(n1)N=[C];141.057:[C]1([C]C(=O)OC1([C])[C])[C][O];142.0531:[C]1([C]C(=O)OC1([C])[C])[C][O];145.0649:C([C]C([C])([C])O[C]=O)(=[N])[O];151.0863:c([C])([c][C])n[c]N=C([C][C])[O];152.0495:c1([C])c([C])sc(n1)N=[C][C];152.0942:c([C])([c][C])n[c]N=C([C][C])[O];153.0566:c1([C])c([C])sc(n1)N=[C][C];153.1011:c([C])([c][C])n[c]N=C([C][C])[O];155.0369:c1([C])c([C])sc(n1)N=[C][O];155.0615:[C]1([C]C(=O)OC1([C])[C])C(=[N])[O];156.0644:[C]1([C]C(=O)OC1([C])[C])C(=[N])[O];162.0525:[C]1([C]C(=O)OC1([C])[C])[C]=N[c][n];164.0483:c1([C])c([C])sc(n1)N=[C][C][C];165.0532:c1([C])c([C])sc(n1)N=[C][C][C];166.0497:c1([C])c([C])sc(n1)N=[C][C][C];167.0622:c1([C])c([C])sc(n1)N=[C][C][C];168.0429:c1([C])c([C])sc(n1)N=C([C])[O];168.0625:[C]1([C]C(=O)OC1([C])[C])C(=N[c])[O];182.0601:c1([C])c([C])sc(n1)N=C([C][C])[O];182.079:[C]1([C]C(=O)OC1([C])[C])C(=N[c][n])[O];183.0636:c1([C])c([C])sc(n1)N=C([C][C])[O];191.0612:c1([C])c([C])sc(n1)N=[C][C][C]([C])[C];193.0964:[c]([C])n[c]N=[C][C]1[C]C(=O)OC1([C])[C];194.0993:c1([C])c([C])sc(n1)N=[C][C][C]([C])[C];195.1381:c([C])([c][C])n[c]N=C([C]([C])[C]([C])[C])[O];197.0739:c1([C])[c]nc(N=C([C][C]([C])[C])[O])s1;209.0705:c1([C])c([C])sc(n1)N=C([C][C]([C])[C])[O];210.0742:c1([C])c([C])sc(n1)N=C([C][C]([C])[C])[O];211.0772:c1([C])c([C])sc(n1)N=C([C][C]([C])[C])[O];212.1065:c1([C])c([C])sc(n1)N=C([C][C]([C])[C])[O];227.0814:c1([C])c([C])sc(n1)N=C([C]C([C])([C])[O])[O];228.0847:c1([C])c([C])sc(n1)N=C([C]C([C])([C])[O])[O];229.0884:[c]([C])s[c]N=C([C]1[C]C(=O)OC1([C])[C])[O];237.0658:c1([C])[c]nc(N=[C][C]2[C]C(=O)OC2([C])[C])s1;238.0687:c1([C])[c]nc(N=[C][C]2[C]C(=O)OC2([C])[C])s1;254.1174:c1([C])c([C])sc(n1)N=C([C]([C][C]=O)[C]([C])[C])[O];255.0764:c1([C])[c]nc(N=C([C]2[C]C(=O)OC2([C])[C])[O])s1;256.0796:c1([C])c([C])sc(n1)N=C([C]C([C])([C])O[C]=O)[O] 268.088163372 CNP0401534 C12H16N2O3S 78.0342:[C5H6N-2H]+;82.066:[C5H6N+H]+H+;99.0439:[C5H6O2]+H+;101.038:[C4H6NS]+H+;110.0594:[C6H10NO-2H]+;125.0766:[C6H7N2O+H]+H+;127.0546:[C6H10NO2-H]+;128.0497:[C5H6N2S+H]+H+;129.047:[C6H7O3+H]+H+;129.0693:[C6H10NO2]+H+;130.0649:[C6H7O3+2H]+H+;137.0685:[C7H8N2O]+H+;140.0499:[C6H5N2S+2H]+H+;141.057:[C7H10O3-H]+;142.0531:[C7H10O3]+;145.0649:[C6H8NO3+2H]+H+;151.0863:[C8H10N2O]+H+;152.0495:[C7H6N2S+H]+H+;152.0942:[C8H10N2O+H]+H+;153.0566:[C7H6N2S+2H]+H+;153.1011:[C8H10N2O+2H]+H+;155.0369:[C6H7N2OS]+;155.0615:[C7H10NO3-H]+;156.0644:[C7H10NO3]+;162.0525:[C8H8N2O2-2H]+;164.0483:[C8H8N2S]+;165.0532:[C8H8N2S]+H+;166.0497:[C8H8N2S+H]+H+;167.0622:[C8H8N2S+2H]+H+;168.0429:[C7H8N2OS]+;168.0625:[C8H10NO3]+;182.0601:[C8H10N2OS]+;182.079:[C8H10N2O3]+;183.0636:[C8H10N2OS]+H+;191.0612:[C10H12N2S-H]+;193.0964:[C10H11N2O2+H]+H+;194.0993:[C10H12N2S+H]+H+;195.1381:[C11H16N2O+2H]+H+;197.0739:[C9H11N2OS+H]+H+;209.0705:[C10H14N2OS-H]+;210.0742:[C10H14N2OS]+;211.0772:[C10H14N2OS]+H+;212.1065:[C10H14N2OS+H]+H+;227.0814:[C10H14N2O2S]+H+;228.0847:[C10H14N2O2S+H]+H+;229.0884:[C10H13NO3S+H]+H+;237.0658:[C11H11N2O2S+H]+H+;238.0687:[C11H11N2O2S+2H]+H+;254.1174:[C12H16N2O2S+H]+H+;255.0764:[C11H13N2O3S+H]+H+;256.0796:[C11H14N2O3S+H]+H+ UHFFFAOYSA XOISDRBSAVDPDF 720.339108782731 78.0342_3.4;82.066_2.9;99.0439_2.9;101.038_3.3;110.0594_3.0;125.0766_3.0;127.0546_27.8;128.0497_67.1;129.047_6.4;129.0693_15.0;130.0649_8.6;137.0685_2.9;140.0499_34.3;141.057_12.1;142.0531_9.3;145.0649_31.4;151.0863_6.6;152.0495_3.2;152.0942_15.0;153.0566_32.8;153.1011_12.1;155.0369_2.9;155.0615_157.0;156.0644_9.3;162.0525_3.9;164.0483_10.7;165.0532_3.6;166.0497_3.6;167.0622_10.7;168.0429_3.8;168.0625_3.2;182.0601_40.7;182.079_66.4;183.0636_6.6;191.0612_10.7;193.0964_43.5;194.0993_5.2;195.1381_7.8;197.0739_4.4;209.0705_206.9;210.0742_26.4;211.0772_3.9;212.1065_6.0;227.0814_999.0;228.0847_121.3;229.0884_10.0;237.0658_171.3;238.0687_22.8;254.1174_3.7;255.0764_713.6;256.0796_107.0 51 83 770 770_CNP0401534 0.8543805308922497 0.837657570092871 InChI=1S/C15H12N2O3/c1-9-7-14(18)11(15(19)20-9)8-17-13-4-2-3-12-10(13)5-6-16-12/h2-8,16-17H,1H3 1224.0;2036.0;1730.0;1465.0;1531.0;1631.0;1324.0;1113.0;305.0;405.0;1529.0;1201.0;1938.0;1838.0;1838.0;1932.0;2022.0;1922.0;1465.0;612.0;1932.0;796.0;696.0;1920.0;2132.0;1224.0;1324.0;1539.0;2022.0;1439.0;1920.0;1324.0;1803.0;1703.0;1651.0;1703.0;796.0;1903.0;696.0;1651.0;1224.0;960.0;2132.0;1056.0;1056.0;1156.0;1256.0;960.0;960.0;1060.0;1068.0;1068.0;820.0;448.0;960.0;1060.0 2 78.0342:[c]1[c][c]c([c])n1;82.066:[c][c][c][c][N][C];91.0543:[c]1[c][c][c]c([c])[c]1;99.0439:[C]([C])OC([C]=[C])=O;101.038:[c]1[c][c][c]c([c][c])[c]1;103.0543:[c]1[c][c][c]c([c][c])[c]1;106.0659:[c]([c][c])c1[c][c][c]n1;110.0594:[C]([C])=[C]C([C]=[C][N])=O;117.0571:[c]1[c][c][c]c2[c][c]nc12;118.0635:[c]1[c][c][c]c2[c][c]nc12;119.0601:[c]1[c]c(c([c])n1)c([c])[N];127.0546:C([C])(=[C])OC([C]=[C][N])=O;128.0497:[c]1[c][c]c(c([c][c])[c]1)[N][C];129.047:[c]1[c][c]c(c([c][c])[c]1)[N][C];130.0649:[c]1[c][c]c(c([c][c])[c]1)[N][C];134.0603:[C]([C])=[C]C([C]=[C][N][c][c])=O;140.0499:[c]1[c][c]c(c([c][c])[c]1)[N][C]=[C];141.057:[c]1[c][c]c(c([c][c])[c]1)[N][C]=[C];142.0531:[C]([C])OC(C(=[C][N])[C]=O)=O;145.0649:[c]1[c][c]c(c2[c][c]nc12)[N][C];146.06:[c]([c])[c][N][C]=[C]C([C]=[C][C])=O;155.0615:[c]1[c][c]c(c2[c][c]nc12)[N][C]=[C];156.0644:[c]1[c][c]c(c2[c][c]nc12)[N][C]=[C];162.0525:[c]([c])[c][N][C]=[C]C(=O)OC([C])=[C];164.0483:[c]1[c]c([c]n1)[c][N][C]=[C]C(=O)[O];165.0532:C1([C])=[C]C(C(=[C][N][c])C(=O)O1)=O;166.0497:C1([C])=[C]C(C(=[C][N][c])C(=O)O1)=O;167.0622:[c]1[c][c]c(c2[c][c]nc12)[N][C]=[C][C];168.0429:[c]1[c][c]c(c([c][c])[c]1)[N][C]=[C][C]=O;168.0625:[c]1[c][c]c(c2[c][c]nc12)[N][C]=[C][C];172.0742:[c]1[c]c(c([c])n1)c([c])[N][C]=[C][C]=O;179.06:C1([C])=[C]C(C(=[C][N][c][c])C(=O)O1)=O;180.0676:[c]1[c][c]c(c2[c][c]nc12)[N][C]=[C][C][C];181.0758:[c]1[c][c]c(c2[c][c]nc12)[N][C]=[C][C][C];182.0601:[c]1[c][c]c(c2[c][c]nc12)[N][C]=[C][C][O];182.079:[c]1[c][c]c(c2[c][c]nc12)[N][C]=[C][C][C];183.0636:[c]1[c][c]c(c2[c][c]nc12)[N][C]=[C][C]=O;184.1119:[c]1[c][c]c(c2[c][c]nc12)[N][C]=[C][C][C];185.0712:[c]1[c][c]c(c2[c][c]nc12)[N][C]=[C][C]=O;187.0862:[c]1[c][c]c(c2[c][c]nc12)[N][C]=[C][C][O];191.0612:[c]([c])[c][N][C]=C1C([C]=C([C])OC1=O)=O;197.0739:[c]1[c][c]c(c2[c][c]nc12)[N][C]=[C]C([C])=O;201.1012:[c]1[c]c(c([c])n1)[c][N][C]=[C]C([C]=[C][C])=O;209.0705:[c]1[c][c]c(c2[c][c]nc12)[N][C]=[C]C([C]=[C])=O;210.0742:[c]1[c][c]c(c2[c][c]nc12)[N][C]=[C]C([C]=[C])=O;211.0772:[c]1[c][c]c(c2[c][c]nc12)[N][C]=[C]C([C]=[C])=O;212.1065:[c]1[c][c]c(c2[c][c]nc12)[N][C]=[C]C([C]=[C])=O;227.0814:[c]1[c][c]c(c2[c][c]nc12)[N][C]=[C]C(=O)O[C][C];228.0847:[c]1[c][c]c(c2[c][c]nc12)[N][C]=[C]C(=O)O[C][C];229.0884:[c]1[c][c]c(c2[c][c]nc12)[N][C]=[C]C(=O)O[C][C];237.0658:[c]1[c][c]c(c2[c][c]nc12)[N][C]=C(C([C]=[C])=O)[C]=O;238.0687:[c]1[c][c]c(c2[c][c]nc12)[N][C]=C(C([C]=[C])=O)[C]=O;254.1174:[c]1[c][c]c(c2[c][c]nc12)[N][C]=C(C([C]=[C][C])=O)[C]=O;255.0764:[c]1[c][c]c(c2[c][c]nc12)[N][C]=C3C([C]=[C]OC3=O)=O;256.0796:[c]1[c][c]c(c2[c][c]nc12)[N][C]=C([C]=O)C(=O)O[C][C];257.0822:[c]1[c][c]c(c2[c][c]nc12)[N][C]=C([C]=O)C(=O)O[C][C] 268.084792244 CNP0104440 C15H12N2O3 78.0342:[C5H4N]+;82.066:[C5H5N+2H]+H+;91.0543:[C7H4+2H]+H+;99.0439:[C5H4O2+2H]+H+;101.038:[C8H5]+;103.0543:[C8H5+H]+H+;106.0659:[C7H6N+H]+H+;110.0594:[C6H6NO+H]+H+;117.0571:[C8H6N]+H+;118.0635:[C8H6N+H]+H+;119.0601:[C7H6N2]+H+;127.0546:[C6H6NO2+2H]+H+;128.0497:[C9H7N-H]+;129.047:[C9H7N]+;130.0649:[C9H7N]+H+;134.0603:[C8H7NO]+H+;140.0499:[C10H7N-H]+;141.057:[C10H7N]+;142.0531:[C6H5NO3+2H]+H+;145.0649:[C9H8N2]+H+;146.06:[C9H8NO]+;155.0615:[C10H8N2-H]+;156.0644:[C10H8N2]+;162.0525:[C9H8NO2]+;164.0483:[C8H5N2O2+2H]+H+;165.0532:[C8H6NO3]+H+;166.0497:[C8H6NO3+H]+H+;167.0622:[C11H8N2-H]+;168.0429:[C11H7NO-H]+;168.0625:[C11H8N2]+;172.0742:[C10H7N2O]+H+;179.06:[C9H7NO3+H]+H+;180.0676:[C12H9N2-H]+;181.0758:[C12H9N2]+;182.0601:[C11H8N2O-2H]+;182.079:[C12H9N2]+H+;183.0636:[C11H8N2O-H]+;184.1119:[C12H9N2+2H]+H+;185.0712:[C11H8N2O]+H+;187.0862:[C11H8N2O+2H]+H+;191.0612:[C10H8NO3]+H+;197.0739:[C12H9N2O]+;201.1012:[C12H10N2O+2H]+H+;209.0705:[C13H9N2O]+;210.0742:[C13H9N2O]+H+;211.0772:[C13H9N2O+H]+H+;212.1065:[C13H9N2O+2H]+H+;227.0814:[C13H11N2O2]+;228.0847:[C13H11N2O2]+H+;229.0884:[C13H11N2O2+H]+H+;237.0658:[C14H9N2O2]+;238.0687:[C14H9N2O2]+H+;254.1174:[C15H12N2O2+H]+H+;255.0764:[C14H9N2O3+H]+H+;256.0796:[C14H11N2O3]+H+;257.0822:[C14H11N2O3+H]+H+ UHFFFAOYSA GQCOLNDZIQIPFW 717.5938515262695 78.0342_3.4;82.066_2.9;91.0543_45.7;99.0439_2.9;101.038_3.3;103.0543_4.9;106.0659_5.8;110.0594_3.0;117.0571_14.3;118.0635_4.2;119.0601_3.4;127.0546_27.8;128.0497_67.1;129.047_6.4;130.0649_8.6;134.0603_12.8;140.0499_34.3;141.057_12.1;142.0531_9.3;145.0649_31.4;146.06_31.4;155.0615_157.0;156.0644_9.3;162.0525_3.9;164.0483_10.7;165.0532_3.6;166.0497_3.6;167.0622_10.7;168.0429_3.8;168.0625_3.2;172.0742_4.3;179.06_52.1;180.0676_30.7;181.0758_592.3;182.0601_40.7;182.079_66.4;183.0636_6.6;184.1119_3.9;185.0712_8.6;187.0862_3.6;191.0612_10.7;197.0739_4.4;201.1012_9.3;209.0705_206.9;210.0742_26.4;211.0772_3.9;212.1065_6.0;227.0814_999.0;228.0847_121.3;229.0884_10.0;237.0658_171.3;238.0687_22.8;254.1174_3.7;255.0764_713.6;256.0796_107.0;257.0822_11.4 56 83 770 770_CNP0104440 0.860653889528129 0.8287230307511925 InChI=1S/C15H12N2O3/c1-19-12-8-7-11-14(13(12)15(18)20-2)17-10-6-4-3-5-9(10)16-11/h3-8H,1-2H3 2448.0;1967.0;2650.0;2448.0;2548.0;1224.0;1224.0;2549.0;2448.0;1224.0;1224.0;1224.0;2448.0;2169.0;1786.0;1324.0;2549.0;1224.0;1324.0;1686.0;1226.0;1226.0;1572.0;1572.0;1584.0;1672.0;1672.0;1684.0;808.0;908.0;1584.0;2650.0;1572.0;1672.0;2549.0;2448.0;908.0;348.0;348.0;448.0;2167.0;1324.0;2067.0;2167.0;360.0;460.0;843.0;460.0;1224.0;1324.0 2 78.0342:[c]([c])[c]n[c][c];99.0439:[c]([c]O[C])[C]O[C];110.0594:[c]([c]c([c])[n])[c]O[C];117.0571:[c]([c][c][c]n[c][c][c])[c];118.0635:[c]([c][c][c]n[c][c][c])[c];128.0497:c([c])([c]C(=O)O[C])O[C];129.047:[c]1[c][c]c2c([c]1)n[c][c]n2;130.0649:[c]([c])c([c][c][c])n[c][c][c];134.0603:[c]([c])[c]n[c][c][c][c]O[C];140.0499:[c]([c])c([c]C(=O)O[C])O[C];141.057:[c]([c])c([c]C(=O)O[C])O[C];142.0531:[c]1[c][c]c2c([c]1)n[c]c([c])n2;146.06:[c][c][c][c]n[c][c][c][c]O[C];151.0863:[c]1[c][c][c]c(c1O[C])[C]O[C];152.0495:[c]1[c][c][c]c(c1[O])C(=O)O[C];153.0566:[c]1[c][c]c2c([c]1)n[c]c([c][c])n2;154.0651:[c]([c])c(c([c])C(=O)O[C])O[C];155.0615:[c]1[c][c]c2c([c]1)n[c]c([c][c])n2;156.0644:[c]1[c][c]c2c([c]1)n[c]c([c][c])n2;162.0525:[c]1[c]c(c(c([c]1)C(=O)O[C])[n])[n];164.0483:[c]1[c][c][c]c(c1O[C])C(=O)O[C];165.0532:[c]1[c][c][c]c(c1O[C])C(=O)O[C];166.0497:[c]1[c][c]c2c([c]1)nc(c([c][c])n2)[c];167.0622:[c]1[c][c]c2c([c]1)nc(c([c][c])n2)[c];168.0429:[c]1[c][c]c2c([c]1)nc([c]n2)[c][C]=O;168.0625:[c]1[c][c]c2c([c]1)nc(c([c][c])n2)[c];172.0742:[c]1[c]c2c([c]c1O[C])n[c]c([c])n2;179.0213:[c]1[c][c]c2c([c]1)nc(c([c])n2)[c][C]=O;179.06:[c]1[c][c]c2c([c]1)nc3c([c][c][c][c]3)n2;180.0676:[c]1[c][c]c2c([c]1)nc3c([c][c][c][c]3)n2;182.0601:[c]1[c][c]c2c([c]1)n[c]c([c][c][c][O])n2;182.079:c([c])(c(c([c][n])[n])C(=O)O[C])O[C];183.0636:[c]([c])c1[c]nc2[c][c]c([c]c2n1)O[C];185.0712:[c]([c])c1[c]nc2[c][c]c([c]c2n1)O[C];187.0862:[c]([c])c(c([c][c])[n])n[c][c][c][c]O[C];191.0612:[c]([c])[c]n[c]c(c([c])O[C])C(=O)O[C];197.0739:[c]1[c][c]c2c([c]1)nc3c([c][c]c([c]3)[O])n2;209.0705:[c]1[c][c]c2c([c]1)nc3c([c][c]c([c]3)O[C])n2;210.0742:[c]1[c][c]c2c([c]1)nc3c([c][c]c([c]3)O[C])n2;211.0772:[c]1[c][c]c2c([c]1)nc3c([c][c]c([c]3)O[C])n2;212.1065:[c]1[c][c]c2c([c]1)nc(c([c][c])n2)[c][C]O[C];227.0814:[c]1[c][c]c2c([c]1)nc(c([c][c])n2)[c]C(=O)O[C];228.0847:[c]([c])c1[c]nc2[c][c]c(c(c2n1)[C]O[C])O[C];229.0884:[c]([c])c1[c]nc2[c][c]c(c(c2n1)[C]O[C])O[C];237.0658:[c]1[c][c]c2c([c]1)nc3c([c][c][c]c3C(=O)O[C])n2;238.0687:[c]1[c][c]c2c([c]1)nc3c([c][c][c]c3C(=O)O[C])n2;254.1174:[c]1[c][c]c2c([c]1)nc3c([c][c]c(c3[C]O[C])O[C])n2;255.0764:[c]1[c][c]c2c([c]1)nc3c([c][c]c(c3C(=O)O[C])[O])n2;256.0796:[c]([c])c1c([c])nc2[c][c]c(c(c2n1)C(=O)O[C])O[C];257.0822:[c]([c])c1c([c])nc2[c][c]c(c(c2n1)C(=O)O[C])O[C] 268.084792244 CNP0337234 C15H12N2O3 78.0342:[C5H3N]+H+;99.0439:[C5H6O2]+H+;110.0594:[C6H5NO+2H]+H+;117.0571:[C8H6N]+H+;118.0635:[C8H6N+H]+H+;128.0497:[C6H7O3]+H+;129.047:[C8H4N2]+H+;130.0649:[C9H6N+H]+H+;134.0603:[C8H7NO]+H+;140.0499:[C7H8O3]+;141.057:[C7H8O3]+H+;142.0531:[C9H5N2]+H+;146.06:[C9H8NO]+;151.0863:[C9H8O2+2H]+H+;152.0495:[C8H5O3+2H]+H+;153.0566:[C10H6N2-H]+;154.0651:[C8H8O3+H]+H+;155.0615:[C10H6N2]+H+;156.0644:[C10H6N2+H]+H+;162.0525:[C8H4N2O2+H]+H+;164.0483:[C9H8O3]+;165.0532:[C9H8O3]+H+;166.0497:[C11H6N2]+;167.0622:[C11H6N2]+H+;168.0429:[C10H3N2O]+H+;168.0625:[C11H6N2+H]+H+;172.0742:[C10H6N2O+H]+H+;179.0213:[C11H4N2O-H]+;179.06:[C12H5N2+H]+H+;180.0676:[C12H5N2+2H]+H+;182.0601:[C11H6N2O]+;182.079:[C8H7N2O3+2H]+H+;183.0636:[C11H7N2O]+;185.0712:[C11H7N2O+H]+H+;187.0862:[C11H9N2O+H]+H+;191.0612:[C10H9NO3]+;197.0739:[C12H6N2O+2H]+H+;209.0705:[C13H9N2O]+;210.0742:[C13H9N2O]+H+;211.0772:[C13H9N2O+H]+H+;212.1065:[C13H9N2O+2H]+H+;227.0814:[C13H9N2O2+H]+H+;228.0847:[C13H10N2O2+H]+H+;229.0884:[C13H10N2O2+2H]+H+;237.0658:[C14H8N2O2]+H+;238.0687:[C14H8N2O2+H]+H+;254.1174:[C15H12N2O2+H]+H+;255.0764:[C14H9N2O3+H]+H+;256.0796:[C14H11N2O3]+H+;257.0822:[C14H11N2O3+H]+H+ UHFFFAOYSA GNPMGTJEVQIOGB 709.9399238036356 78.0342_3.4;99.0439_2.9;110.0594_3.0;117.0571_14.3;118.0635_4.2;128.0497_67.1;129.047_6.4;130.0649_8.6;134.0603_12.8;140.0499_34.3;141.057_12.1;142.0531_9.3;146.06_31.4;151.0863_6.6;152.0495_3.2;153.0566_32.8;154.0651_485.2;155.0615_157.0;156.0644_9.3;162.0525_3.9;164.0483_10.7;165.0532_3.6;166.0497_3.6;167.0622_10.7;168.0429_3.8;168.0625_3.2;172.0742_4.3;179.0213_3.2;179.06_52.1;180.0676_30.7;182.0601_40.7;182.079_66.4;183.0636_6.6;185.0712_8.6;187.0862_3.6;191.0612_10.7;197.0739_4.4;209.0705_206.9;210.0742_26.4;211.0772_3.9;212.1065_6.0;227.0814_999.0;228.0847_121.3;229.0884_10.0;237.0658_171.3;238.0687_22.8;254.1174_3.7;255.0764_713.6;256.0796_107.0;257.0822_11.4 50 83 770 770_CNP0337234 0.8920522404094283 0.8243021083604082 InChI=1S/C15H12N2O3/c18-12-8-6-11(7-9-12)15(10-4-2-1-3-5-10)13(19)16-14(20)17-15/h1-9,18H,(H2,16,17,19,20) 1101.0;896.0;1977.0;1509.0;2285.0;2385.0;1266.0;1877.0;2185.0;2185.0;1977.0;2285.0;1058.0;1466.0;2285.0;2185.0;1977.0;1977.0;1934.0;1772.0;2285.0;2185.0;1977.0;2185.0;1877.0;1213.0;1366.0;2385.0;1572.0;2185.0;1684.0;1772.0;1784.0;1366.0;1466.0;753.0;653.0;653.0;1584.0;1784.0;2242.0;1378.0;961.0;2342.0;1070.0;1018.0;918.0;2242.0;710.0;1324.0;2342.0;1378.0;1018.0;918.0;1224.0;1324.0 2 91.0543:[c]1[c][c][c]c([c]1)[C];101.038:[C]1C(=NC(=N1)[O])[O];103.0543:[c]1[c][c][c]c([c]1)[C][c];106.0659:[c]1[c][c][c]c([c]1)[C][N];117.0571:[c]1[c][c][c]c([c]1)[C]([c])[N];118.0635:[c]1[c][c][c]c([c]1)[C]([c])[N];119.0601:[c]1[c][c][c]c([c]1)[C][C][O];127.0546:[c]1[c][c][c]c([c]1)[C]c([c])[c];128.0497:[c]1[c][c][c]c([c]1)[C]([c][c])[N];129.047:[c]1[c][c][c]c([c]1)[C]([c][c])[N];129.0693:[c]1[c][c][c]c([c]1)[C]c([c])[c];130.0649:[c]1[c][c][c]c([c]1)[C]([c][c])[N];134.0603:[c]1[c][c][c]c([c]1)[C]C(=[N])[O];137.0685:[c]1[c]c([c][c]c1[O])[C][C][O];140.0499:[c]1[c][c][c]c([c]1)[C](c([c])[c])[N];141.057:[c]1[c][c][c]c([c]1)[C](c([c])[c])[N];142.0531:[c]([c])[c][C]c1[c][c]c([c][c]1)[O];145.0649:[c]([c])[c][C]c1[c][c]c([c][c]1)[O];146.06:[c]1[c][c][c]c([c]1)[C]([c])C(=[N])[O];152.0495:[c]([c])c([c])[C]1C(=NC(=N1)[O])[O];153.0566:[c]1[c][c][c]c([c]1)[C](c([c])[c][c])[N];154.0651:[c]1[c][c][c]c([c]1)[C](c([c])[c][c])[N];155.0369:[c]([c])c([c])[C]c1[c][c]c([c][c]1)[O];155.0615:[c]1[c][c][c]c([c]1)[C](c([c])[c][c])[N];156.0644:[c]([c])c([c])[C]c1[c][c]c([c][c]1)[O];162.0525:[c]1[c][c][c]c([c]1)[C]c2[c][c][c][c][c]2;164.0483:[c]1[c]c([c][c]c1[O])[C](C(=[N])[O])[N];165.0532:[c]1[c][c][c]c([c]1)[C](c([c][c])[c][c])[N];166.0497:[c]([c][c][C]1C(=NC(=N1)[O])[O])[c][O];167.0622:[c]1[c][c][c]c([c]1)[C](c([c][c])[c][c])[N];168.0429:[c]1[c][c][c]c([c]1)C2([c])[C]=NC(=N2)[O];168.0625:[c]([c][c][C]1C(=NC(=N1)[O])[O])[c][O];172.0742:[c]1[c][c][c]c([c]1)C2([c])[C]=NC(=N2)[O];179.06:[c]1[c]c([c][c]c1[O])[C]([C][O])N=[C][O];180.0676:[c]1[c]c([c][c]c1[O])[C]([C][O])N=[C][O];181.0758:[c]1[c][c][c]c([c]1)[C]c2[c][c]c([c][c]2)[O];182.0601:[c]1[c][c][c]c([c]1)[C]c2[c][c]c([c][c]2)[O];182.079:[c]1[c][c][c]c([c]1)[C]c2[c][c]c([c][c]2)[O];183.0636:[c]1[c][c][c]c([c]1)C2([c][c])[C]=NC(=N2)[O];185.0712:[c]1[c][c][c]c([c]1)C2([c][c])[C]=NC(=N2)[O];187.0862:[c]([c])c([c])[C](c1[c][c]c([c][c]1)[O])[C][O];191.0612:[c]1[c][c][c]c([c]1)[C](c2[c][c][c][c][c]2)[C][O];197.0739:[c]1[c][c][c]c([c]1)[C](c2[c][c]c([c][c]2)[O])[N];201.1012:[c]([c])c([c][c])[C](c1[c][c]c([c][c]1)[O])[C][O];209.0705:[c]1[c][c][c]c([c]1)[C](c2[c][c][c][c][c]2)C(=[N])[O];210.0742:[c]1[c][c][c]c([c]1)[C](c2[c][c]c([c][c]2)[O])[C][O];211.0772:[c]1[c][c][c]c([c]1)[C](c2[c][c]c([c][c]2)[O])[C][O];212.1065:[c]1[c][c][c]c([c]1)C(c([c][c])[c][c])(C(=[N])[O])[N];227.0814:[c]1[c][c][c]c([c]1)[C](c2[c][c]c([c][c]2)[O])C(=[N])[O];228.0847:[c]1[c][c][c]c([c]1)C2(c([c])[c][c])C(=NC(=N2)[O])[O];229.0884:[c]([c])c([c][c])C(c1[c][c]c([c][c]1)[O])(C(=[N])[O])[N];237.0658:[c]1[c][c][c]c([c]1)C(c2[c][c][c][c][c]2)([C][O])N=[C][O];238.0687:[c]1[c][c][c]c([c]1)C(c2[c][c]c([c][c]2)[O])(C(=[N])[O])[N];255.0764:[c]1[c][c][c]c([c]1)C(c2[c][c]c([c][c]2)[O])([C][O])N=[C][O];256.0796:[c]([c])c([c][c])C1(c2[c][c]c([c][c]2)[O])C(=NC(=N1)[O])[O];257.0822:[c]([c])c([c][c])C1(c2[c][c]c([c][c]2)[O])C(=NC(=N1)[O])[O] 268.084792244 CNP0397965 C15H12N2O3 91.0543:[C7H5+H]+H+;101.038:[C3H2N2O2+2H]+H+;103.0543:[C8H5+H]+H+;106.0659:[C7H5N+2H]+H+;117.0571:[C8H5N+H]+H+;118.0635:[C8H5N+2H]+H+;119.0601:[C8H6O]+H+;127.0546:[C10H7]+;128.0497:[C9H6N]+;129.047:[C9H6N]+H+;129.0693:[C10H7+H]+H+;130.0649:[C9H6N+H]+H+;134.0603:[C8H6NO+H]+H+;137.0685:[C8H6O2+2H]+H+;140.0499:[C10H7N-H]+;141.057:[C10H7N]+;142.0531:[C10H7O-H]+;145.0649:[C10H7O+H]+H+;146.06:[C9H6NO+H]+H+;152.0495:[C7H5N2O2+2H]+H+;153.0566:[C11H8N-H]+;154.0651:[C11H8N]+;155.0369:[C11H8O-H]+;155.0615:[C11H8N]+H+;156.0644:[C11H8O]+;162.0525:[C13H8-2H]+;164.0483:[C8H6N2O2+H]+H+;165.0532:[C12H9N-2H]+;166.0497:[C7H5N2O3]+H+;167.0622:[C12H9N]+;168.0429:[C10H5N2O-H]+;168.0625:[C7H5N2O3+2H]+H+;172.0742:[C10H5N2O+2H]+H+;179.06:[C9H7NO3+H]+H+;180.0676:[C9H7NO3+2H]+H+;181.0758:[C13H10O-H]+;182.0601:[C13H10O]+;182.079:[C13H10O]+;183.0636:[C11H6N2O]+H+;185.0712:[C11H6N2O+2H]+H+;187.0862:[C12H9O2+H]+H+;191.0612:[C14H8O-H]+;197.0739:[C13H10NO]+H+;201.1012:[C13H10O2+2H]+H+;209.0705:[C14H9NO+H]+H+;210.0742:[C14H11O2-H]+;211.0772:[C14H11O2]+;212.1065:[C13H10N2O+H]+H+;227.0814:[C14H11NO2+H]+H+;228.0847:[C13H10N2O2+H]+H+;229.0884:[C13H10N2O2+2H]+H+;237.0658:[C15H9NO2+H]+H+;238.0687:[C14H11N2O2-H]+;255.0764:[C15H12NO3]+H+;256.0796:[C14H11N2O3]+H+;257.0822:[C14H11N2O3+H]+H+ UHFFFAOYSA XEEDURHPFVXALT 706.1526641417311 91.0543_45.7;101.038_3.3;103.0543_4.9;106.0659_5.8;117.0571_14.3;118.0635_4.2;119.0601_3.4;127.0546_27.8;128.0497_67.1;129.047_6.4;129.0693_15.0;130.0649_8.6;134.0603_12.8;137.0685_2.9;140.0499_34.3;141.057_12.1;142.0531_9.3;145.0649_31.4;146.06_31.4;152.0495_3.2;153.0566_32.8;154.0651_485.2;155.0369_2.9;155.0615_157.0;156.0644_9.3;162.0525_3.9;164.0483_10.7;165.0532_3.6;166.0497_3.6;167.0622_10.7;168.0429_3.8;168.0625_3.2;172.0742_4.3;179.06_52.1;180.0676_30.7;181.0758_592.3;182.0601_40.7;182.079_66.4;183.0636_6.6;185.0712_8.6;187.0862_3.6;191.0612_10.7;197.0739_4.4;201.1012_9.3;209.0705_206.9;210.0742_26.4;211.0772_3.9;212.1065_6.0;227.0814_999.0;228.0847_121.3;229.0884_10.0;237.0658_171.3;238.0687_22.8;255.0764_713.6;256.0796_107.0;257.0822_11.4 56 83 770 770_CNP0397965 0.8485738993491752 0.8242349253488942 InChI=1S/C15H12N2O3/c1-19-12-8-7-9(15(18)20-2)13-14(12)17-11-6-4-3-5-10(11)16-13/h3-8H,1-2H3 2448.0;1324.0;2650.0;2650.0;2549.0;1784.0;1224.0;2448.0;1224.0;1224.0;1324.0;2448.0;2169.0;1786.0;1572.0;2549.0;2650.0;1672.0;1772.0;1686.0;1226.0;1226.0;1572.0;1572.0;1584.0;1672.0;1224.0;1684.0;808.0;908.0;1584.0;2650.0;1324.0;1224.0;2549.0;2448.0;908.0;348.0;348.0;448.0;2167.0;1324.0;2067.0;2167.0;360.0;460.0;843.0;460.0;1224.0;1324.0 2 78.0342:[c]([c])[c][c]n[c];99.0439:[c][c][c]C(=O)O[C];110.0594:[c]([c])c([c][c][n])O[C];117.0571:[c]1[c][c][c]c([c]1)n[c][c];118.0635:[c]([c])c(c([c][c])[n])n[c];128.0497:[c]([c][c]C(=O)O[C])[c][O];129.047:[c]1[c][c]c2c([c]1)n[c][c]n2;134.0603:[c]([c])[c]n[c]c([c][c])O[C];140.0499:[c]([c][c]C(=O)O[C])[c]O[C];141.057:[c]([c][c]C(=O)O[C])[c]O[C];142.0531:[c]([c][c]C(=O)O[C])[c]O[C];146.06:[c]([c])[c][c]n[c]c([c][c])O[C];151.0863:[c]1[c]c([c][c]c1O[C])[C]O[C];152.0495:[c]1[c]c([c][c]c1[O])C(=O)O[C];153.0566:[c]1[c][c]c2c([c]1)n[c]c([c][c])n2;154.0651:[c]([c][c]C(=O)O[C])c([c])O[C];155.0369:[c]1[c][c][c]c([c]1)nc([c]O[C])[c];155.0615:[c]1[c][c]c2c([c]1)n[c]c([c][c])n2;156.0644:[c]1[c][c]c2c([c]1)n[c]c([c][c])n2;162.0525:[c]1[c]c(c(c([c]1)[n])[n])C(=O)O[C];164.0483:[c]1[c]c([c][c]c1O[C])C(=O)O[C];165.0532:[c]1[c]c([c][c]c1O[C])C(=O)O[C];166.0497:[c]1[c][c]c2c([c]1)n[c]c([c][c][c])n2;167.0622:[c]1[c][c]c2c([c]1)n[c]c([c][c][c])n2;168.0429:[c]1[c][c]c2c([c]1)n[c]c([c][C]=O)n2;168.0625:[c]1[c][c]c2c([c]1)n[c]c([c][c][c])n2;172.0742:[c]1[c][c]c2c([c]1)nc([c]O[C])[c]n2;179.0213:[c]1[c][c]c2c([c]1)n[c]c(c([c])[C]=O)n2;179.06:[c]1[c][c]c2c([c]1)nc3[c][c][c][c]c3n2;180.0676:[c]1[c][c]c2c([c]1)nc3[c][c][c][c]c3n2;182.0601:[c]1[c][c]c2c([c]1)nc(c([c][c])[O])[c]n2;182.079:c([c])(c(c([c]C(=O)O[C])[n])[n])O[C];183.0636:[c]1[c][c]c2c([c]1)nc(c([c])O[C])[c]n2;185.0712:[c]1[c][c]c2c([c]1)nc(c([c])O[C])[c]n2;187.0862:[c]([c])c(c([c][c])n[c]c([c][c])O[C])[n];191.0612:[c]([c]c([c]n[c][c])C(=O)O[C])[c]O[C];197.0739:[c]1[c][c]c2c([c]1)nc3c([c][c][c]c3n2)[O];209.0705:[c]1[c][c]c2c([c]1)nc3c([c][c][c]c3n2)O[C];210.0742:[c]1[c][c]c2c([c]1)nc3c([c][c][c]c3n2)O[C];211.0772:[c]1[c][c]c2c([c]1)nc3c([c][c][c]c3n2)O[C];212.1065:[c]1[c][c]c2c([c]1)n[c]c(c([c][c])[C]O[C])n2;227.0814:[c]1[c][c]c2c([c]1)n[c]c(c([c][c])C(=O)O[C])n2;228.0847:[c]([c])c1[c]nc2c([c][c]c(c2n1)O[C])[C]O[C];229.0884:[c]([c])c1[c]nc2c([c][c]c(c2n1)O[C])[C]O[C];237.0658:[c]1[c][c]c2c([c]1)nc3[c][c][c]c(c3n2)C(=O)O[C];238.0687:[c]1[c][c]c2c([c]1)nc3[c][c][c]c(c3n2)C(=O)O[C];254.1174:[c]1[c][c]c2c([c]1)nc3c([c][c]c(c3n2)[C]O[C])O[C];255.0764:[c]1[c][c]c2c([c]1)nc3c([c][c]c(c3n2)C(=O)O[C])[O];256.0796:[c]([c])c1c([c])nc2c([c][c]c(c2n1)O[C])C(=O)O[C];257.0822:[c]([c])c1c([c])nc2c([c][c]c(c2n1)O[C])C(=O)O[C] 268.084792244 CNP0363364 C15H12N2O3 78.0342:[C5H3N]+H+;99.0439:[C5H5O2+H]+H+;110.0594:[C6H5NO+2H]+H+;117.0571:[C8H4N+2H]+H+;118.0635:[C7H4N2+H]+H+;128.0497:[C6H5O3+2H]+H+;129.047:[C8H4N2]+H+;134.0603:[C8H7NO]+H+;140.0499:[C7H8O3]+;141.057:[C7H8O3]+H+;142.0531:[C7H8O3+H]+H+;146.06:[C9H8NO]+;151.0863:[C9H8O2+2H]+H+;152.0495:[C8H5O3+2H]+H+;153.0566:[C10H5N2]+;154.0651:[C8H8O3+H]+H+;155.0369:[C10H7NO-2H]+;155.0615:[C10H5N2+H]+H+;156.0644:[C10H5N2+2H]+H+;162.0525:[C8H4N2O2+H]+H+;164.0483:[C9H8O3]+;165.0532:[C9H8O3]+H+;166.0497:[C11H6N2]+;167.0622:[C11H6N2]+H+;168.0429:[C10H3N2O]+H+;168.0625:[C11H6N2+H]+H+;172.0742:[C10H7N2O]+H+;179.0213:[C11H4N2O-H]+;179.06:[C12H5N2+H]+H+;180.0676:[C12H5N2+2H]+H+;182.0601:[C11H6N2O]+;182.079:[C8H7N2O3+2H]+H+;183.0636:[C11H8N2O-H]+;185.0712:[C11H8N2O]+H+;187.0862:[C11H9N2O+H]+H+;191.0612:[C10H9NO3]+;197.0739:[C12H6N2O+2H]+H+;209.0705:[C13H9N2O]+;210.0742:[C13H9N2O]+H+;211.0772:[C13H9N2O+H]+H+;212.1065:[C13H9N2O+2H]+H+;227.0814:[C13H9N2O2+H]+H+;228.0847:[C13H10N2O2+H]+H+;229.0884:[C13H10N2O2+2H]+H+;237.0658:[C14H8N2O2]+H+;238.0687:[C14H8N2O2+H]+H+;254.1174:[C15H12N2O2+H]+H+;255.0764:[C14H9N2O3+H]+H+;256.0796:[C14H11N2O3]+H+;257.0822:[C14H11N2O3+H]+H+ UHFFFAOYSA YKVYTBONTCUWEC 706.0951106524406 78.0342_3.4;99.0439_2.9;110.0594_3.0;117.0571_14.3;118.0635_4.2;128.0497_67.1;129.047_6.4;134.0603_12.8;140.0499_34.3;141.057_12.1;142.0531_9.3;146.06_31.4;151.0863_6.6;152.0495_3.2;153.0566_32.8;154.0651_485.2;155.0369_2.9;155.0615_157.0;156.0644_9.3;162.0525_3.9;164.0483_10.7;165.0532_3.6;166.0497_3.6;167.0622_10.7;168.0429_3.8;168.0625_3.2;172.0742_4.3;179.0213_3.2;179.06_52.1;180.0676_30.7;182.0601_40.7;182.079_66.4;183.0636_6.6;185.0712_8.6;187.0862_3.6;191.0612_10.7;197.0739_4.4;209.0705_206.9;210.0742_26.4;211.0772_3.9;212.1065_6.0;227.0814_999.0;228.0847_121.3;229.0884_10.0;237.0658_171.3;238.0687_22.8;254.1174_3.7;255.0764_713.6;256.0796_107.0;257.0822_11.4 50 83 770 770_CNP0363364 0.891779002042926 0.8219588162307635 InChI=1S/C15H12N2O3/c18-15-10-3-1-2-4-11(10)16-14(17-15)9-5-6-12-13(7-9)20-8-19-12/h1-7,14,16H,8H2,(H,17,18) 1877.0;2034.0;1530.0;2077.0;1101.0;2077.0;1877.0;1070.0;1170.0;2077.0;1977.0;708.0;1877.0;1058.0;1772.0;2077.0;1977.0;1584.0;2285.0;1934.0;1838.0;1684.0;1977.0;2034.0;1584.0;1684.0;1018.0;918.0;1473.0;1573.0;1584.0;1977.0;1584.0;1224.0;753.0;1584.0;1584.0;1934.0;1684.0;1834.0;1224.0;1324.0;1881.0;1324.0;1373.0;1681.0;1781.0;1573.0;753.0;1881.0;2144.0;820.0;720.0;820.0;710.0;820.0;1324.0 2 78.0342:[c]([c])c([c][c])[N];82.066:[c][c]c([c])[C][N];91.0543:[c]1[c]c([c][c][c]1)[C];99.0439:[c]([c])[C]([N])N=[C][O];106.0659:[c]1[c][c][c]c([c]1)[N][C];110.0594:[c][c]c([c])[C]N=[C][O];117.0571:[c]1[c][c][c]c([c]1)[N][C][c];118.0635:[c]1[c][c]c(c([c]1)[N])[C]=[N];119.0601:[c]1[c][c]c(c([c]1)[N])[C]=[N];125.0766:[c][c]c([c])[C]([N])N=[C][O];128.0497:[c]1[c][c][c]c([c]1)[N][C][c][c];129.047:[c]1[c][c]c2c([c]1)[N][C]N=[C]2;130.0649:[c]1[c][c][c]c([c]1)[N][C][c][c];134.0603:[c]1[c][c]c([c][c]1)C(=N[C])[O];137.0685:[c]([c])c1c([c])C(=N[C][N]1)[O];140.0499:[c]1[c][c][c]c([c]1)[N][C]c([c])[c];141.057:[c]1[c][c][c]c([c]1)[N][C]c([c])[c];142.0531:[c]1[c][c]c2c([c]1)[N][C]([c])N=[C]2;145.0649:[c]1[c][c][c]c([c]1)[N][C]([c][c])[N];146.06:[c]1[c][c]c([c][c]1)C(=N[C][c])[O];152.0495:[c]1[c]c([c]c(c1[O])[O])[C]([N])[N];153.0566:[c]1[c][c]c2c([c]1)[N][C]([c][c])N=[C]2;154.0651:[c]1[c][c][c]c([c]1)[N][C]c([c][c])[c];155.0369:[c]1[c][c]c([c][c]1)C(=N[C][c][c])[O];155.0615:[c]1[c][c]c2c([c]1)[N][C]([c][c])N=[C]2;156.0644:[c]1[c][c]c2c([c]1)[N][C]([c][c])N=[C]2;162.0525:[c]1[c]c([c]c2c1O[C]O2)[C]([N])[N];164.0483:[c]1[c]c([c]c2c1O[C]O2)[C]([N])[N];165.0532:[c]1[c]c([c]c(c1[O])[O])[C]N=[C][O];166.0497:[c]1[c]c([c]c(c1[O])[O])[C]N=[C][O];167.0622:[c]1[c][c]c2c([c]1)[N][C](c([c])[c])N=[C]2;168.0429:[c]([c]c1[c]O[C]O1)[C]([N])N=[C][O];168.0625:[c]1[c][c]c2c([c]1)[N][C](c([c])[c])N=[C]2;172.0742:[c]1[c][c]c2c([c]1)[N][C]([c][c])N=C2[O];179.06:[c]1[c]c([c]c2c1O[C]O2)[C]N=[C][O];180.0676:[c]1[c][c]c2c([c]1)[N][C](c([c][c])[c])N=[C]2;181.0758:[c]1[c][c]c2c([c]1)[N][C](c([c][c])[c])N=[C]2;182.0601:[c]1[c][c]c([c][c]1)C(=N[C]c([c][c])[c])[O];182.079:[c]1[c][c]c2c([c]1)[N][C](c([c][c])[c])N=[C]2;183.0636:[c]1[c][c]c([c][c]1)C(=N[C]c([c][c])[c])[O];185.0712:[c]1[c][c]c2c([c]1)[N][C](c([c])[c])N=C2[O];187.0862:[c]1[c][c]c2c([c]1)[N][C](c([c])[c])N=C2[O];191.0612:[c]1[c][c][c]c([c]1)[N][C](c2[c][c][c][c][c]2)[N];197.0739:[c]1[c][c]c2c([c]1)[N][C](c([c][c])[c])N=C2[O];209.0705:[c]1[c][c][c]c([c]1)[N][C]c2[c][c][c]c([c]2)O[C];210.0742:[c]1[c][c][c]c([c]1)[N][C](c2[c][c]c([c][c]2)[O])[N];211.0772:[c]1[c][c][c]c([c]1)[N][C](c2[c][c]c([c][c]2)[O])[N];212.1065:[c]1[c][c][c]c([c]1)[N][C]c2[c][c][c]c([c]2)O[C];227.0814:[c]1[c][c][c]c([c]1)[N][C]c2[c][c]c3c([c]2)O[C]O3;228.0847:[c]1[c][c][c]c([c]1)[N][C](c2[c][c]c(c([c]2)[O])[O])[N];229.0884:[c]([c])c1[c]C(=N[C](c2[c][c][c]c([c]2)O[C])[N]1)[O];237.0658:[c]1[c][c]c2c([c]1)[N][C](c3[c][c]c([c][c]3)[O])N=C2[O];238.0687:[c]1[c][c]c2c([c]1)[N][C](c3[c][c]c([c][c]3)[O])N=C2[O];254.1174:[c]1[c][c]c2c([c]1)[N][C](c3[c][c][c]c([c]3)O[C])N=C2[O];255.0764:[c]1[c][c]c([c][c]1)C(=N[C]c2[c][c]c3c([c]2)O[C]O3)[O];256.0796:[c]1[c][c]c2c([c]1)[N][C](c3[c][c]c(c([c]3)[O])[O])N=C2[O];257.0822:[c]([c])c1c([c])C(=N[C](c2[c][c]c3c([c]2)O[C]O3)[N]1)[O] 268.084792244 CNP0365221 C15H12N2O3 78.0342:[C5H4N]+;82.066:[C5H5N+2H]+H+;91.0543:[C7H4+2H]+H+;99.0439:[C4H4N2O+2H]+H+;106.0659:[C7H6N+H]+H+;110.0594:[C6H5NO+2H]+H+;117.0571:[C8H6N]+H+;118.0635:[C7H4N2+H]+H+;119.0601:[C7H4N2+2H]+H+;125.0766:[C6H6N2O+2H]+H+;128.0497:[C9H7N-H]+;129.047:[C8H5N2]+;130.0649:[C9H7N]+H+;134.0603:[C8H6NO+H]+H+;137.0685:[C7H6N2O+2H]+H+;140.0499:[C10H8N-2H]+;141.057:[C10H8N-H]+;142.0531:[C9H5N2]+H+;145.0649:[C9H7N2+H]+H+;146.06:[C9H6NO+H]+H+;152.0495:[C7H5N2O2+2H]+H+;153.0566:[C10H6N2-H]+;154.0651:[C11H9N-H]+;155.0369:[C10H7NO-2H]+;155.0615:[C10H6N2]+H+;156.0644:[C10H6N2+H]+H+;162.0525:[C8H7N2O2-H]+;164.0483:[C8H7N2O2]+H+;165.0532:[C8H5NO3+H]+H+;166.0497:[C8H5NO3+2H]+H+;167.0622:[C11H7N2]+;168.0429:[C7H6N2O3+H]+H+;168.0625:[C11H7N2]+H+;172.0742:[C10H8N2O]+;179.06:[C9H7NO3+H]+H+;180.0676:[C12H8N2]+;181.0758:[C12H8N2]+H+;182.0601:[C12H9NO-H]+;182.079:[C12H8N2+H]+H+;183.0636:[C12H9NO]+;185.0712:[C11H9N2O]+;187.0862:[C11H9N2O+H]+H+;191.0612:[C13H9N2-2H]+;197.0739:[C12H10N2O-H]+;209.0705:[C14H11NO]+;210.0742:[C13H9N2O]+H+;211.0772:[C13H9N2O+H]+H+;212.1065:[C14H11NO+2H]+H+;227.0814:[C14H11NO2+H]+H+;228.0847:[C13H9N2O2+2H]+H+;229.0884:[C13H10N2O2+2H]+H+;237.0658:[C14H10N2O2-H]+;238.0687:[C14H10N2O2]+;254.1174:[C15H12N2O2+H]+H+;255.0764:[C15H11NO3+H]+H+;256.0796:[C14H10N2O3+H]+H+;257.0822:[C14H11N2O3+H]+H+ UHFFFAOYSA OLCOKGUYNHCXJC 704.1452423925592 78.0342_3.4;82.066_2.9;91.0543_45.7;99.0439_2.9;106.0659_5.8;110.0594_3.0;117.0571_14.3;118.0635_4.2;119.0601_3.4;125.0766_3.0;128.0497_67.1;129.047_6.4;130.0649_8.6;134.0603_12.8;137.0685_2.9;140.0499_34.3;141.057_12.1;142.0531_9.3;145.0649_31.4;146.06_31.4;152.0495_3.2;153.0566_32.8;154.0651_485.2;155.0369_2.9;155.0615_157.0;156.0644_9.3;162.0525_3.9;164.0483_10.7;165.0532_3.6;166.0497_3.6;167.0622_10.7;168.0429_3.8;168.0625_3.2;172.0742_4.3;179.06_52.1;180.0676_30.7;181.0758_592.3;182.0601_40.7;182.079_66.4;183.0636_6.6;185.0712_8.6;187.0862_3.6;191.0612_10.7;197.0739_4.4;209.0705_206.9;210.0742_26.4;211.0772_3.9;212.1065_6.0;227.0814_999.0;228.0847_121.3;229.0884_10.0;237.0658_171.3;238.0687_22.8;254.1174_3.7;255.0764_713.6;256.0796_107.0;257.0822_11.4 57 83 770 770_CNP0365221 0.8553312735871698 0.8124168284942983 InChI=1S/C15H12N2O3/c1-8-6-7-11(20-2)14-12(8)16-10-5-3-4-9(15(18)19)13(10)17-14/h3-7H,1-2H3,(H,18,19) 2448.0;1786.0;2548.0;2550.0;2448.0;1686.0;1326.0;2549.0;2650.0;1772.0;2448.0;1226.0;2550.0;1684.0;2449.0;1572.0;1672.0;1772.0;2448.0;2649.0;1772.0;1672.0;1572.0;1572.0;1672.0;1672.0;1224.0;1784.0;1572.0;1572.0;1672.0;1572.0;1772.0;1572.0;1224.0;1324.0;708.0;1324.0;2549.0;708.0;808.0;908.0;1224.0;1324.0;2067.0;2167.0;360.0;460.0;843.0;448.0;1224.0;1324.0 2 78.0342:[c]([C])[c]n[c][c];91.0543:[c]1[c]c([C])[c][c][c]1;106.0659:[c]([c])[c]n[c]c([C])[c];110.0594:[c]([C])c([c][c]O[C])[n];117.0571:[c]([c])[c]n[c]c([C])[c][c];118.0635:[c]1[c]c([C])c(c([c]1)[n])[n];119.0601:[c]1[c]c([C])[c][c]c1O[C];124.0755:[c]([c][c][C])c([c][n])O[C];125.0766:[c]([C])c(c([c]O[C])[n])[n];129.047:[c]1[c][c]c2c([c]1)n[c][c]n2;130.0649:[c][c][c][c]n[c]c([C])[c][c];134.0603:[c]1[c]c([C])c([c]c1O[C])[n];137.0685:[c]([C])c(c(c([c])O[C])[n])[n];142.0531:[c]1[c]c([C])c2c([c]1)n[c][c]n2;146.06:[c]1[c]c([C])c([c]c1O[C])n[c];153.0566:[c]1[c][c]c2c([c]1)n[c]c([c][C])n2;155.0615:[c]1[c][c]c2c([c]1)n[c]c([c][C])n2;156.0644:[c]1[c][c]c2c([c]1)n[c]c([c][C])n2;162.0525:[c]([c][c][c]n[c][c][C])[c]C(=O)[O];163.0847:[c]1[c]c([C])c(c(c1O[C])[n])n[c];164.0483:[c]1[c][c]c2c([c]1)n[c]c(c([C])[c])n2;165.0532:[c]1[c][c]c2c([c]1)n[c]c(c([C])[c])n2;166.0497:[c]1[c][c]c2c([c]1)n[c]c(c([C])[c])n2;167.0622:[c]1[c][c]c2c([c]1)n[c]c(c([C])[c])n2;168.0429:[c]1[c][c]c2c([c]1)nc([c]O[C])[c]n2;168.0625:[c]1[c][c]c2c([c]1)n[c]c(c([C])[c])n2;172.0742:[c]1[c]c([C])c2c(c1O[C])n[c][c]n2;179.0213:[c]1[c][c]c2c(c1[C]=O)n[c]c([c][C])n2;179.06:[c]1[c][c]c2c([c]1)n[c]c(c([C])[c][c])n2;180.0676:[c]1[c][c]c2c([c]1)n[c]c(c([C])[c][c])n2;181.0758:[c]1[c][c]c2c([c]1)n[c]c(c([C])[c][c])n2;182.0601:[c]1[c][c]c2c([c]1)nc(c([c])O[C])[c]n2;182.079:[c]1[c][c]c2c([c]1)n[c]c(c([C])[c][c])n2;183.0636:[c]([c])c1[c]nc2c([c][c][c]c2n1)O[C];185.0712:[c]1[c]c([C])c2c(c1O[C])n[c]c([c])n2;187.0862:[c]1[c]c([C])c2c(c1O[C])n[c]c([c])n2;191.0612:[c]1[c][c]c2c([c]1)nc3[c][c][c]c([C])c3n2;197.0739:[c]([c])c1[c]nc2c([c][c]c([C])c2n1)O[C];201.1012:[c][c][c][c]nc(c([C])[c])c(c([c])O[C])[n];209.0705:[c]1[c][c]c2c([c]1)nc3c([c][c]c([C])c3n2)[O];210.0742:[c]1[c][c]c2c([c]1)nc3c([c][c]c([C])c3n2)[O];211.0772:[c]1[c][c]c2c([c]1)nc3c([c][c]c([C])c3n2)[O];212.1065:[c][c][c]c1[c]nc2c([c][c]c([C])c2n1)O[C];227.0814:[c]1[c][c]c2c(c1C(=O)[O])n[c]c(c([C])[c][c])n2;228.0847:[c]1[c]c([C])c2c(c1O[C])nc(c([c])[C][O])[c]n2;229.0884:[c]1[c]c([C])c2c(c1O[C])nc(c([c])[C][O])[c]n2;237.0658:[c]1[c][c]c2c(c1C(=O)[O])nc3[c][c][c]c([C])c3n2;238.0687:[c]1[c][c]c2c(c1C(=O)[O])nc3[c][c][c]c([C])c3n2;254.1174:[c]1[c][c]c2c(c1[C][O])nc3c([c][c]c([C])c3n2)O[C];255.0764:[c]1[c][c]c2c(c1C(=O)[O])nc3c([c][c][c]c3n2)O[C];256.0796:[c]1[c]c([C])c2c(c1O[C])nc(c([c])C(=O)[O])c([c])n2;257.0822:[c]1[c]c([C])c2c(c1O[C])nc(c([c])C(=O)[O])c([c])n2 268.084792244 CNP0207830 C15H12N2O3 78.0342:[C5H4N]+;91.0543:[C7H4+2H]+H+;106.0659:[C7H6N+H]+H+;110.0594:[C6H6NO+H]+H+;117.0571:[C8H7N]+;118.0635:[C7H4N2+H]+H+;119.0601:[C8H8O-H]+;124.0755:[C7H8NO+H]+H+;125.0766:[C6H6N2O+2H]+H+;129.047:[C8H2N2+2H]+H+;130.0649:[C9H8N]+;134.0603:[C8H8NO]+;137.0685:[C7H7N2O+H]+H+;142.0531:[C9H4N2+H]+H+;146.06:[C9H8NO]+;153.0566:[C10H5N2]+;155.0615:[C10H5N2+H]+H+;156.0644:[C10H5N2+2H]+H+;162.0525:[C9H7NO2]+H+;163.0847:[C9H8N2O+2H]+H+;164.0483:[C11H6N2-2H]+;165.0532:[C11H6N2-H]+;166.0497:[C11H6N2]+;167.0622:[C11H6N2]+H+;168.0429:[C10H5N2O-H]+;168.0625:[C11H6N2+H]+H+;172.0742:[C10H8N2O]+;179.0213:[C11H5N2O-2H]+;179.06:[C12H7N2]+;180.0676:[C12H7N2]+H+;181.0758:[C12H7N2+H]+H+;182.0601:[C11H6N2O]+;182.079:[C12H7N2+2H]+H+;183.0636:[C11H7N2O]+;185.0712:[C11H9N2O]+;187.0862:[C11H9N2O+H]+H+;191.0612:[C13H6N2]+H+;197.0739:[C12H10N2O-H]+;201.1012:[C12H11N2O+H]+H+;209.0705:[C13H8N2O]+H+;210.0742:[C13H8N2O+H]+H+;211.0772:[C13H8N2O+2H]+H+;212.1065:[C13H11N2O]+H+;227.0814:[C13H9N2O2+H]+H+;228.0847:[C13H10N2O2+H]+H+;229.0884:[C13H10N2O2+2H]+H+;237.0658:[C14H8N2O2]+H+;238.0687:[C14H8N2O2+H]+H+;254.1174:[C15H12N2O2+H]+H+;255.0764:[C14H9N2O3+H]+H+;256.0796:[C14H11N2O3]+H+;257.0822:[C14H11N2O3+H]+H+ UHFFFAOYSA DWSPMEORMVKDEX 695.9709334917666 78.0342_3.4;91.0543_45.7;106.0659_5.8;110.0594_3.0;117.0571_14.3;118.0635_4.2;119.0601_3.4;124.0755_12.8;125.0766_3.0;129.047_6.4;130.0649_8.6;134.0603_12.8;137.0685_2.9;142.0531_9.3;146.06_31.4;153.0566_32.8;155.0615_157.0;156.0644_9.3;162.0525_3.9;163.0847_5.7;164.0483_10.7;165.0532_3.6;166.0497_3.6;167.0622_10.7;168.0429_3.8;168.0625_3.2;172.0742_4.3;179.0213_3.2;179.06_52.1;180.0676_30.7;181.0758_592.3;182.0601_40.7;182.079_66.4;183.0636_6.6;185.0712_8.6;187.0862_3.6;191.0612_10.7;197.0739_4.4;201.1012_9.3;209.0705_206.9;210.0742_26.4;211.0772_3.9;212.1065_6.0;227.0814_999.0;228.0847_121.3;229.0884_10.0;237.0658_171.3;238.0687_22.8;254.1174_3.7;255.0764_713.6;256.0796_107.0;257.0822_11.4 52 83 770 770_CNP0207830 0.8898950029247542 0.7999500791962897 InChI=1S/C10H12N4O5/c1-2-3-10(15)12-11-8-5-4-7(13(16)17)6-9(8)14(18)19/h4-6,11H,2-3H2,1H3,(H,12,15) 1572.0;1587.0;1784.0;1784.0;1324.0;1587.0;2037.0;1629.0;1937.0;2037.0;1529.0;1018.0;1529.0;1118.0;1629.0;1584.0;1572.0;1684.0;1784.0;1629.0;1784.0;1684.0;1529.0;1584.0;1584.0;870.0;1224.0;653.0;1584.0;1584.0;1684.0;853.0;1324.0;2031.0;1224.0;1684.0;1584.0;1684.0;1224.0;753.0;853.0;1324.0;1784.0;1931.0;2031.0;808.0;908.0;448.0;1224.0;1324.0 2 99.0439:[C]([C])C(=N[N][c])[O];101.038:c([c])([c]N(=O)=O)[N];119.0601:[C]([C])[C][C]=N[N][c][c][c];124.1007:[C]([C])[C][C]=N[N][c][c][c];125.0766:[C]([C])[C]C(=N[N][c][c])[O];127.0546:[c]([c])c(c([c])N(=O)=O)[N];128.0497:c([c])(c([c])N(=O)=O)[N][N];137.0685:[C]([C])[C]C(=N[N]c([c])[c])[O];140.0499:[c]([c])c(c([c])N(=O)=O)[N][N];141.057:[c]([c])c(c([c])N(=O)=O)[N][N];151.0863:[C]([C])[C]C(=N[N]c([c])[c][c])[O];152.0495:[c]1[c][c][c]c(c1[N][N])N(=O)=O;152.0942:[C]([C])[C]C(=N[N]c([c])[c][c])[O];153.0566:[c]1[c][c][c]c(c1[N][N])N(=O)=O;153.1011:[C]([C])[C]C(=N[N]c([c])[c][c])[O];154.0651:[C]([C])[C][C]=N[N][c][c]N(=O)=O;155.0369:c([c])([c]N(=O)=O)[N]N=C([C])[O];155.0615:[C]([C])[C][C]=N[N][c][c]N(=O)=O;156.0644:[C]([C])[C][C]=N[N][c][c]N(=O)=O;163.0847:[C]([C])[C]C(=N[N]c([c][c])[c][c])[O];164.0483:[C]([C])[C][C]=N[N]c([c])[c]N(=O)=O;165.0532:[C]([C])[C][C]=N[N]c([c])[c]N(=O)=O;165.1024:[C]([C])[C]C(=N[N]c([c][c])[c][c])[O];166.0497:[C]([C])[C][C]=N[N]c([c])[c]N(=O)=O;167.0622:[C]([C])[C][C]=N[N]c([c])[c]N(=O)=O;168.0429:[c]1[c]c([c]c(c1[N])N(=O)=O)N=O;172.0742:[C]([C])[C]C(=N[N][c][c]N(=O)=O)[O];179.0213:[c]1[c][c][c]c(c1[N]N=[C][O])N(=O)=O;179.06:[C]([C])[C][C]=N[N]c([c])c([c])N(=O)=O;180.0676:[C]([C])[C][C]=N[N]c([c])c([c])N(=O)=O;181.0758:[C]([C])[C][C]=N[N]c([c])c([c])N(=O)=O;182.0601:[c]1[c][c][c]c(c1[N]N=[C][O])N(=O)=O;183.0636:[C]([C])[C]C(=N[N]c([c])[c]N(=O)=O)[O];184.1119:[C]([C])[C]C(=N[N]c([c])c([c])N=O)[O];185.0712:[C]([C])[C]C(=N[N]c([c])[c]N(=O)=O)[O];191.0612:[C]([C])[C][C]=N[N]c([c][c])c([c])N(=O)=O;193.0964:[C]([C])[C][C]=N[N]c([c][c])c([c])N(=O)=O;194.0993:[C]([C])[C][C]=N[N]c([c][c])c([c])N(=O)=O;197.0739:[C]([C])[C]C(=N[N]c([c])c([c])N(=O)=O)[O];209.0705:[C]([C])C(=N[N]c1[c][c][c][c]c1N(=O)=O)[O];210.0742:[C]([C])C(=N[N]c1[c][c][c][c]c1N(=O)=O)[O];212.1065:[C]([C])[C]C(=N[N]c([c][c])c([c])N(=O)=O)[O];227.0814:[C]([C])[C][C]=N[N][c]c([c][c]N(=O)=O)N(=O)=O;228.0847:[C]([C])[C]C(=N[N][c]c([c][c]N=O)N(=O)=O)[O];229.0884:[C]([C])[C]C(=N[N][c]c([c][c]N=O)N(=O)=O)[O];237.0658:[C]([C])[C]=N[N]c1[c][c]c([c]c1N(=O)=O)N(=O)=O;238.0687:[C]([C])[C]=N[N]c1[c][c]c([c]c1N(=O)=O)N(=O)=O;255.0764:[C]([C])C(=N[N]c1[c][c]c([c]c1N(=O)=O)N(=O)=O)[O];256.0796:[C]([C])[C]C(=N[N]c([c])c([c][c]N(=O)=O)N(=O)=O)[O];257.0822:[C]([C])[C]C(=N[N]c([c])c([c][c]N(=O)=O)N(=O)=O)[O] 268.08076948400003 CNP0127929 C10H12N4O5 99.0439:[C4H6N2O]+H+;101.038:[C3H2N2O2+2H]+H+;119.0601:[C7H9N2-2H]+;124.1007:[C7H9N2+2H]+H+;125.0766:[C6H10N2O-H]+;127.0546:[C5H4N2O2+2H]+H+;128.0497:[C4H3N3O2+2H]+H+;137.0685:[C7H10N2O-H]+;140.0499:[C5H4N3O2+H]+H+;141.057:[C5H4N3O2+2H]+H+;151.0863:[C8H11N2O]+;152.0495:[C6H4N3O2+H]+H+;152.0942:[C8H11N2O]+H+;153.0566:[C6H4N3O2+2H]+H+;153.1011:[C8H11N2O+H]+H+;154.0651:[C6H7N3O2]+H+;155.0369:[C5H5N3O3]+;155.0615:[C6H7N3O2+H]+H+;156.0644:[C6H7N3O2+2H]+H+;163.0847:[C9H12N2O-H]+;164.0483:[C7H8N3O2-2H]+;165.0532:[C7H8N3O2-H]+;165.1024:[C9H12N2O]+H+;166.0497:[C7H8N3O2]+;167.0622:[C7H8N3O2]+H+;168.0429:[C6H4N3O3+H]+H+;172.0742:[C6H9N3O3]+H+;179.0213:[C7H5N3O3]+;179.06:[C8H9N3O2]+;180.0676:[C8H9N3O2]+H+;181.0758:[C8H9N3O2+H]+H+;182.0601:[C7H5N3O3+2H]+H+;183.0636:[C7H10N3O3-H]+;184.1119:[C8H11N3O2+2H]+H+;185.0712:[C7H10N3O3]+H+;191.0612:[C9H10N3O2-H]+;193.0964:[C9H10N3O2]+H+;194.0993:[C9H10N3O2+H]+H+;197.0739:[C8H11N3O3]+;209.0705:[C9H9N3O3+H]+H+;210.0742:[C9H9N3O3+2H]+H+;212.1065:[C9H12N3O3+H]+H+;227.0814:[C8H8N4O4+2H]+H+;228.0847:[C8H10N4O4+H]+H+;229.0884:[C8H10N4O4+2H]+H+;237.0658:[C9H7N4O4+H]+H+;238.0687:[C9H7N4O4+2H]+H+;255.0764:[C9H9N4O5+H]+H+;256.0796:[C9H11N4O5]+H+;257.0822:[C9H11N4O5+H]+H+ UHFFFAOYSA GSBZMZQCPPJDRM 685.2910769917189 99.0439_2.9;101.038_3.3;119.0601_3.4;124.1007_4.5;125.0766_3.0;127.0546_27.8;128.0497_67.1;137.0685_2.9;140.0499_34.3;141.057_12.1;151.0863_6.6;152.0495_3.2;152.0942_15.0;153.0566_32.8;153.1011_12.1;154.0651_485.2;155.0369_2.9;155.0615_157.0;156.0644_9.3;163.0847_5.7;164.0483_10.7;165.0532_3.6;165.1024_4.5;166.0497_3.6;167.0622_10.7;168.0429_3.8;172.0742_4.3;179.0213_3.2;179.06_52.1;180.0676_30.7;181.0758_592.3;182.0601_40.7;183.0636_6.6;184.1119_3.9;185.0712_8.6;191.0612_10.7;193.0964_43.5;194.0993_5.2;197.0739_4.4;209.0705_206.9;210.0742_26.4;212.1065_6.0;227.0814_999.0;228.0847_121.3;229.0884_10.0;237.0658_171.3;238.0687_22.8;255.0764_713.6;256.0796_107.0;257.0822_11.4 50 83 770 770_CNP0127929 0.8331531018079441 0.7885519512380275 InChI=1S/C10H12N4O5/c15-4-1-19-10(7(17)6(4)16)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-17H,1H2,(H,11,12,18) 1922.0;2122.0;808.0;765.0;865.0;1125.0;1586.0;305.0;2021.0;2121.0;1586.0;1786.0;2022.0;1921.0;1921.0;2021.0;1686.0;2121.0;1586.0;1256.0;1922.0;1921.0;808.0;2021.0;1921.0;1921.0;2122.0;696.0;796.0;2021.0;1685.0;1685.0;1921.0;2121.0;2651.0;1156.0;1785.0;696.0;796.0;1686.0;2145.0;1325.0;1226.0;1326.0;796.0;696.0;708.0;808.0;1326.0 2 101.038:[C]([C][O])(n[c])O[C];103.0543:[C]([C][O])(n[c])O[C];106.0659:[C]([C])([C]([C][O])[O])[O];117.0571:[C]1[C]O[C][C]([C]1[O])[O];118.0635:[C]1[C]O[C][C]([C]1[O])[O];119.0601:[C]([C])([C]([C]([C])[O])[O])[O];129.047:[C]1[C]O[C]([C]([C]1[O])[O])[n];134.0603:[C]1([C]O[C][C]([C]1[O])[O])[O];140.0499:[c]1[c]n[c]n1[C]([C][O])O[C];141.057:[c]1[c]n[c]n1[C]([C][O])O[C];142.0531:[C]1[C]O[C]([C]([C]1[O])[O])n[c];145.0649:[C]1[C]O[C]([C]([C]1[O])[O])n[c];146.06:[C]([C][O])([C](n[c][n])O[C])[O];152.0495:c1([c]n[c]n1[C]([C][O])O[C])[n];153.0566:c1([c]n[c]n1[C]([C][O])O[C])[n];154.0651:c1([c]n[c]n1[C]([C][O])O[C])[n];155.0369:[C]1[C]O[C]([C]([C]1[O])[O])n[c][n];155.0615:c1([c]n[c]n1[C]([C][O])O[C])[n];156.0644:[C]1[C]O[C]([C]([C]1[O])[O])n[c][n];162.0525:c12c([c]n[c]n1)n[c]n2[C]O[C];164.0483:[c]1c(c(n[c])[O])n[c]n1[C]O[C];165.0532:c1([c]n[c]n1[C]([C][O])O[C])n[c];166.0497:c12c(c(n[c]n1)[O])n[c]n2[C][O];167.0622:c1([c]n[c]n1[C]([C][O])O[C])n[c];168.0429:[C]([C][O])([C](n1[c]n[c][c]1)O[C])[O];168.0625:[C]([C][O])([C](n1[c]n[c][c]1)O[C])[O];179.0213:c1(c([c][O])n[c]n1[C]([C][O])O[C])[n];179.06:c12c(c(n[c]n1)[O])n[c]n2[C]O[C];180.0676:c12c(c(n[c]n1)[O])n[c]n2[C]O[C];181.0758:c1([c]n[c]n1[C]([C][O])O[C])n[c][n];182.0601:[C]1[C]O[C]([C]([C]1[O])[O])n2[c]n[c][c]2;182.079:[C]1[C]O[C]([C]([C]1[O])[O])n2[c]n[c][c]2;183.0636:[C]([C][O])([C](n1[c]n[c]c1[n])O[C])[O];185.0712:[C]([C][O])([C](n1[c]n[c]c1[n])O[C])[O];187.0862:[C]1([C]O[C]([C]([C]1[O])[O])n([c])[c][c])[O];191.0612:c12c(c(n[c]n1)[O])n[c]n2[C]([C])O[C];197.0739:[C]1[C]O[C]([C]([C]1[O])[O])n2[c]n[c]c2[n];209.0705:c12c(c(n[c]n1)[O])n[c]n2[C]([C][O])O[C];210.0742:c12c(c(n[c]n1)[O])n[c]n2[C]([C][O])O[C];211.0772:[C]1[C]O[C]([C]([C]1[O])[O])n2[c]nc([c]2)[c][O];212.1065:[C]([C])([C]([C]([C]n1[c]n[c]c1n[c])[O])[O])[O];227.0814:[C]1([C]O[C]([C]([C]1[O])[O])n2[c]n[c]c2n[c])[O];228.0847:[C]1([C]O[C]([C]([C]1[O])[O])n2[c]nc([c]2)[c][O])[O];229.0884:[C]1([C]O[C]([C]([C]1[O])[O])n2[c]nc([c]2)[c][O])[O];237.0658:[C]([C][O])([C](n1[c]nc2c1n[c]nc2[O])O[C])[O];238.0687:[C]([C][O])([C](n1[c]nc2c1n[c]nc2[O])O[C])[O];255.0764:[C]([C][O])([C]([C](n1[c]nc2c1n[c]nc2[O])[O])[O])[O];256.0796:[C]([C][O])([C]([C](n1[c]nc2c1n[c]nc2[O])[O])[O])[O];257.0822:[C]1([C]O[C]([C]([C]1[O])[O])n2[c]nc(c2[n])c([n])[O])[O] 268.08076948400003 CNP0213536 C10H12N4O5 101.038:[C4H6NO2]+H+;103.0543:[C4H6NO2+2H]+H+;106.0659:[C4H8O3+H]+H+;117.0571:[C5H7O3+H]+H+;118.0635:[C5H7O3+2H]+H+;119.0601:[C5H9O3+H]+H+;129.047:[C5H7NO3]+;134.0603:[C5H9O4]+H+;140.0499:[C6H6N2O2+H]+H+;141.057:[C6H6N2O2+2H]+H+;142.0531:[C6H8NO3]+;145.0649:[C6H8NO3+2H]+H+;146.06:[C5H8N2O3+H]+H+;152.0495:[C6H6N3O2]+;153.0566:[C6H6N3O2]+H+;154.0651:[C6H6N3O2+H]+H+;155.0369:[C6H8N2O3-H]+;155.0615:[C6H6N3O2+2H]+H+;156.0644:[C6H8N2O3]+;162.0525:[C7H3N4O+2H]+H+;164.0483:[C7H6N3O2]+;165.0532:[C7H7N3O2]+;166.0497:[C6H4N4O2+H]+H+;167.0622:[C7H7N3O2+H]+H+;168.0429:[C7H8N2O3]+;168.0625:[C7H8N2O3]+;179.0213:[C7H7N3O3-2H]+;179.06:[C7H6N4O2]+H+;180.0676:[C7H6N4O2+H]+H+;181.0758:[C7H7N4O2+H]+H+;182.0601:[C8H8N2O3+H]+H+;182.079:[C8H8N2O3+H]+H+;183.0636:[C7H8N3O3]+H+;185.0712:[C7H8N3O3+2H]+H+;187.0862:[C8H10NO4+2H]+H+;191.0612:[C8H5N4O2+H]+H+;197.0739:[C8H8N3O3+2H]+H+;209.0705:[C8H8N4O3]+H+;210.0742:[C8H8N4O3+H]+H+;211.0772:[C9H9N2O4+H]+H+;212.1065:[C9H11N3O3+2H]+H+;227.0814:[C9H11N3O4+H]+H+;228.0847:[C9H11N2O5]+H+;229.0884:[C9H11N2O5+H]+H+;237.0658:[C9H10N4O4-H]+;238.0687:[C9H10N4O4]+;255.0764:[C9H10N4O5]+H+;256.0796:[C9H10N4O5+H]+H+;257.0822:[C9H11N4O5+H]+H+ UHFFFAOYSA UKUBRHKAZHFGHP 675.5266734528698 101.038_3.3;103.0543_4.9;106.0659_5.8;117.0571_14.3;118.0635_4.2;119.0601_3.4;129.047_6.4;134.0603_12.8;140.0499_34.3;141.057_12.1;142.0531_9.3;145.0649_31.4;146.06_31.4;152.0495_3.2;153.0566_32.8;154.0651_485.2;155.0369_2.9;155.0615_157.0;156.0644_9.3;162.0525_3.9;164.0483_10.7;165.0532_3.6;166.0497_3.6;167.0622_10.7;168.0429_3.8;168.0625_3.2;179.0213_3.2;179.06_52.1;180.0676_30.7;181.0758_592.3;182.0601_40.7;182.079_66.4;183.0636_6.6;185.0712_8.6;187.0862_3.6;191.0612_10.7;197.0739_4.4;209.0705_206.9;210.0742_26.4;211.0772_3.9;212.1065_6.0;227.0814_999.0;228.0847_121.3;229.0884_10.0;237.0658_171.3;238.0687_22.8;255.0764_713.6;256.0796_107.0;257.0822_11.4 49 83 770 770_CNP0213536 0.8314794873884384 0.787479669560817 InChI=1S/C13H11N5O2/c1-18-12-10(6-16-18)11(14-7-15-12)17-9-4-2-3-8(5-9)13(19)20/h2-7H,1H3,(H,19,20)(H,14,15,17)/p-1 1324.0;1629.0;653.0;1729.0;653.0;753.0;1470.0;1226.0;1226.0;1773.0;1326.0;2449.0;665.0;665.0;1573.0;1673.0;460.0;1526.0;405.0;1224.0;1324.0;1673.0;305.0;1630.0;1573.0;1673.0;2649.0;2446.0;2449.0;1225.0;2649.0;2549.0;2649.0;1773.0;2446.0;1573.0;1324.0;1774.0;1674.0;1574.0;1574.0;1574.0;1629.0;1324.0;1224.0;2650.0;1369.0 2 78.0342:[c][c][c]c([c])[N];82.066:[c][c][c]c([c])[N];106.0659:[c]1[c][c]c([c][c]1)[N][c];110.0594:[n][c]n[c]n([C])n[c];118.0635:[c]1[c][c]c([c][c]1)[N][c][n];119.0601:[c]1[c][c]c([c][c]1)[N][c][n];124.0755:c1([c]c(n[c]n1)n[C])[N];129.047:[c]1[c][c]c([c][c]1)[N][c]n[c];134.0603:c12[c]nn([C])c1n[c]n[c]2;137.0685:c1([c]c(n[c]n1)n([C])[n])[N];145.0649:[c]1[c][c]c([c][c]1)[N][c]n[c][n];146.06:[c]1[c][c]c([c][c]1)[N][c]n[c][n];152.0495:[c]([c][c][N][c]n[c][n])C(=O)[O-];155.0369:[c]([c])[c][N]c1c([c][n])[c]n[c]n1;156.0644:[c][c][c]c([c])[N]c1[c][c]n[c]n1;162.0525:[c]1[c][c]c([c]c1C(=O)[O-])[N][c][n];163.0847:[c]([c])[N]c1[c]c(n[c]n1)n([C])[n];164.0483:c([c])([c][c][N][c]n[c][n])C(=O)[O-];165.0532:c([c])([c][c][N][c]n[c][n])C(=O)[O-];166.0497:[c]1[c][c]c([c][c]1)[N]c2[c][c]n[c]n2;168.0429:[c]([c])c([c])[N]c1c([c][n])[c]n[c]n1;168.0625:[c]1[c][c]c([c][c]1)[N]c2[c][c]n[c]n2;172.0742:[c]([c])[N]c1c2[c]nn([C])c2n[c]n1;179.06:[c]1[c][c]c([c][c]1)[N]c2c([c])[c]n[c]n2;180.0676:[c]1[c][c]c([c][c]1)[N]c2c([c])[c]n[c]n2;181.0758:[c]1[c][c]c([c][c]1)[N]c2c([c])[c]n[c]n2;182.0601:[c]1[c][c]c([c][c]1)[N]c2c([c])[c]n[c]n2;182.079:[c]1[c][c]c([c][c]1)[N]c2c([c])[c]n[c]n2;183.0636:[c]([c])c([c])[N]c1c2[c]nnc2n[c]n1;185.0712:[c]([c])[c][N]c1c2[c]nn([C])c2n[c]n1;187.0862:[c]([c])[c][N]c1c2[c]nn([C])c2n[c]n1;191.0612:[c]([c][c][N][c]c1[c]nn([C])[c]1)C(=O)[O-];197.0739:[c]1[c][c]c([c][c]1)[N]c2[c]c(n[c]n2)n[C];201.1012:[c]([c])c([c])[N]c1c2[c]nn([C])c2n[c]n1;209.0705:[c]1[c][c]c([c][c]1)[N]c2c3[c]nnc3n[c]n2;210.0742:[c]1[c][c]c([c][c]1)[N]c2c3[c]nnc3n[c]n2;211.0772:[c]1[c][c]c([c][c]1)[N]c2c3[c]nnc3n[c]n2;212.1065:[c]1[c][c]c([c][c]1)[N]c2c([c])c(n[c]n2)n[C];227.0814:[c]1[c][c]c([c]c1C(=O)[O-])[N][c]c2[c]nn([C])[c]2;228.0847:[c]1[c][c]c([c]c1C(=O)[O-])[N][c]c2[c]nn([C])[c]2;229.0884:[c]1[c][c]c([c]c1C(=O)[O-])[N][c]c2[c]nn([C])[c]2;237.0658:[c]1[c][c]c([c]c1[C]=O)[N]c2c3[c]nnc3n[c]n2;238.0687:[c]1[c][c]c([c]c1[C]=O)[N]c2c3[c]nnc3n[c]n2;254.1174:[c]1[c][c]c([c]c1[C]=O)[N]c2c3[c]nn([C])c3n[c]n2;255.0764:[c]1[c][c]c([c]c1C(=O)[O-])[N]c2c3[c]nnc3n[c]n2;256.0796:c([c])([c]c([c])[N]c1c2[c]nn([C])c2n[c]n1)C(=O)[O-];257.0822:c([c])([c]c([c])[N]c1c2[c]nn([C])c2n[c]n1)C(=O)[O-] 268.08399813991 CNP0025716 C13H10N5O2- 78.0342:[C5H5N-H]+;82.066:[C5H5N+2H]+H+;106.0659:[C7H5N+2H]+H+;110.0594:[C4H5N4]+H+;118.0635:[C7H5N2]+H+;119.0601:[C7H5N2+H]+H+;124.0755:[C5H5N4+2H]+H+;129.047:[C8H6N2-H]+;134.0603:[C6H5N4]+H+;137.0685:[C5H5N5+H]+H+;145.0649:[C8H6N3]+H+;146.06:[C8H6N3+H]+H+;152.0495:[C6H3N3O2+2H]+H+;155.0369:[C8H5N4-2H]+;156.0644:[C9H6N3]+;162.0525:[C8H5N2O2]+H+;163.0847:[C7H6N5+2H]+H+;164.0483:[C7H4N3O2+H]+H+;165.0532:[C7H4N3O2+2H]+H+;166.0497:[C10H6N3-2H]+;168.0429:[C9H6N4-2H]+;168.0625:[C10H6N3]+;172.0742:[C8H7N5-H]+;179.06:[C11H7N3-2H]+;180.0676:[C11H7N3-H]+;181.0758:[C11H7N3]+;182.0601:[C11H7N3]+H+;182.079:[C11H7N3]+H+;183.0636:[C9H6N5-H]+;185.0712:[C9H8N5-H]+;187.0862:[C9H8N5]+H+;191.0612:[C9H6N3O2+2H]+H+;197.0739:[C11H9N4]+;201.1012:[C10H9N5+H]+H+;209.0705:[C11H7N5]+;210.0742:[C11H7N5]+H+;211.0772:[C11H7N5+H]+H+;212.1065:[C12H10N4+H]+H+;227.0814:[C12H9N3O2]+;228.0847:[C12H9N3O2]+H+;229.0884:[C12H9N3O2+H]+H+;237.0658:[C12H7N5O]+;238.0687:[C12H7N5O]+H+;254.1174:[C13H10N5O+H]+H+;255.0764:[C12H7N5O2+H]+H+;256.0796:[C12H9N5O2]+H+;257.0822:[C12H9N5O2+H]+H+ UHFFFAOYSA OCHDRKQTIRJRGE 674.6080848002475 78.0342_3.4;82.066_2.9;106.0659_5.8;110.0594_3.0;118.0635_4.2;119.0601_3.4;124.0755_12.8;129.047_6.4;134.0603_12.8;137.0685_2.9;145.0649_31.4;146.06_31.4;152.0495_3.2;155.0369_2.9;156.0644_9.3;162.0525_3.9;163.0847_5.7;164.0483_10.7;165.0532_3.6;166.0497_3.6;168.0429_3.8;168.0625_3.2;172.0742_4.3;179.06_52.1;180.0676_30.7;181.0758_592.3;182.0601_40.7;182.079_66.4;183.0636_6.6;185.0712_8.6;187.0862_3.6;191.0612_10.7;197.0739_4.4;201.1012_9.3;209.0705_206.9;210.0742_26.4;211.0772_3.9;212.1065_6.0;227.0814_999.0;228.0847_121.3;229.0884_10.0;237.0658_171.3;238.0687_22.8;254.1174_3.7;255.0764_713.6;256.0796_107.0;257.0822_11.4 47 83 770 770_CNP0025716 0.8368710012450103 0.7817744963792843 InChI=1S/C13H11N5O2/c1-18-12-10(6-16-18)11(14-7-15-12)17-9-4-2-8(3-5-9)13(19)20/h2-7H,1H3,(H,19,20)(H,14,15,17)/p-1 1324.0;1629.0;653.0;1729.0;653.0;753.0;1470.0;1226.0;1226.0;1773.0;1326.0;2449.0;665.0;665.0;1573.0;1673.0;460.0;1526.0;405.0;1224.0;1324.0;1673.0;305.0;1630.0;1573.0;1673.0;2446.0;2449.0;1225.0;2649.0;2549.0;2649.0;1773.0;2446.0;1573.0;1324.0;1774.0;1674.0;1574.0;1574.0;1574.0;1629.0;1324.0;1224.0;1369.0 2 78.0342:[c]([c])c([c][c])[N];82.066:[c]([c])c([c][c])[N];106.0659:[c]1[c][c][c][c]c1[N][c];110.0594:[n][c]n[c]n([C])n[c];118.0635:[c]1[c][c][c][c]c1[N][c][n];119.0601:[c]1[c][c][c][c]c1[N][c][n];124.0755:c1([c]c(n[c]n1)n[C])[N];129.047:[c]1[c][c][c][c]c1[N][c]n[c];134.0603:c12[c]nn([C])c1n[c]n[c]2;137.0685:c1([c]c(n[c]n1)n([C])[n])[N];145.0649:[c]1[c][c][c][c]c1[N][c]n[c][n];146.06:[c]1[c][c][c][c]c1[N][c]n[c][n];155.0369:c([c])([c])[N]c1c([c][n])[c]n[c]n1;156.0644:[c]([c])c([c][c])[N]c1[c][c]n[c]n1;162.0525:[c]1[c]c([c][c]c1[N][c][n])C([O-])=O;163.0847:[c]([c])[N]c1[c]c(n[c]n1)n([C])[n];164.0483:[c]([c][c]C([O-])=O)[c][N][c]n[c][n];165.0532:[c]([c][c]C([O-])=O)[c][N][c]n[c][n];166.0497:[c]1[c][c][c][c]c1[N]c2[c][c]n[c]n2;168.0429:[c]([c])c([c])[N]c1c([c][n])[c]n[c]n1;168.0625:[c]1[c][c][c][c]c1[N]c2[c][c]n[c]n2;172.0742:[c]([c])[N]c1c2[c]nn([C])c2n[c]n1;179.06:[c]1[c][c][c][c]c1[N]c2c([c])[c]n[c]n2;180.0676:[c]1[c][c][c][c]c1[N]c2c([c])[c]n[c]n2;181.0758:[c]1[c][c][c][c]c1[N]c2c([c])[c]n[c]n2;182.0601:[c]1[c][c][c][c]c1[N]c2c([c])[c]n[c]n2;182.079:[c]1[c][c][c][c]c1[N]c2c([c])[c]n[c]n2;183.0636:[c]([c])c([c])[N]c1c2[c]nnc2n[c]n1;185.0712:c([c])([c])[N]c1c2[c]nn([C])c2n[c]n1;187.0862:c([c])([c])[N]c1c2[c]nn([C])c2n[c]n1;197.0739:[c]1[c][c][c][c]c1[N]c2[c]c(n[c]n2)n[C];201.1012:[c]([c])c([c])[N]c1c2[c]nn([C])c2n[c]n1;209.0705:[c]1[c][c][c][c]c1[N]c2c3[c]nnc3n[c]n2;210.0742:[c]1[c][c][c][c]c1[N]c2c3[c]nnc3n[c]n2;211.0772:[c]1[c][c][c][c]c1[N]c2c3[c]nnc3n[c]n2;212.1065:[c]1[c][c][c][c]c1[N]c2c([c])c(n[c]n2)n[C];227.0814:[c]1[c]c([c][c]c1[N][c]c2[c]nn([C])[c]2)C([O-])=O;228.0847:[c]1[c]c([c][c]c1[N][c]c2[c]nn([C])[c]2)C([O-])=O;229.0884:[c]1[c]c([c][c]c1[N][c]c2[c]nn([C])[c]2)C([O-])=O;237.0658:[c]1[c]c([c][c]c1[N]c2c3[c]nnc3n[c]n2)[C]=O;238.0687:[c]1[c]c([c][c]c1[N]c2c3[c]nnc3n[c]n2)[C]=O;254.1174:[c]1[c]c([c][c]c1[N]c2c3[c]nn([C])c3n[c]n2)[C]=O;255.0764:[c]1[c]c([c][c]c1[N]c2c3[c]nnc3n[c]n2)C([O-])=O;256.0796:[c]([c][c]C([O-])=O)c([c])[N]c1c2[c]nn([C])c2n[c]n1;257.0822:[c]([c][c]C([O-])=O)c([c])[N]c1c2[c]nn([C])c2n[c]n1 268.08399813991 CNP0040275 C13H10N5O2- 78.0342:[C5H5N-H]+;82.066:[C5H5N+2H]+H+;106.0659:[C7H5N+2H]+H+;110.0594:[C4H5N4]+H+;118.0635:[C7H5N2]+H+;119.0601:[C7H5N2+H]+H+;124.0755:[C5H5N4+2H]+H+;129.047:[C8H6N2-H]+;134.0603:[C6H5N4]+H+;137.0685:[C5H5N5+H]+H+;145.0649:[C8H6N3]+H+;146.06:[C8H6N3+H]+H+;155.0369:[C8H5N4-2H]+;156.0644:[C9H6N3]+;162.0525:[C8H5N2O2]+H+;163.0847:[C7H6N5+2H]+H+;164.0483:[C7H4N3O2+H]+H+;165.0532:[C7H4N3O2+2H]+H+;166.0497:[C10H6N3-2H]+;168.0429:[C9H6N4-2H]+;168.0625:[C10H6N3]+;172.0742:[C8H7N5-H]+;179.06:[C11H7N3-2H]+;180.0676:[C11H7N3-H]+;181.0758:[C11H7N3]+;182.0601:[C11H7N3]+H+;182.079:[C11H7N3]+H+;183.0636:[C9H6N5-H]+;185.0712:[C9H8N5-H]+;187.0862:[C9H8N5]+H+;197.0739:[C11H9N4]+;201.1012:[C10H9N5+H]+H+;209.0705:[C11H7N5]+;210.0742:[C11H7N5]+H+;211.0772:[C11H7N5+H]+H+;212.1065:[C12H10N4+H]+H+;227.0814:[C12H9N3O2]+;228.0847:[C12H9N3O2]+H+;229.0884:[C12H9N3O2+H]+H+;237.0658:[C12H7N5O]+;238.0687:[C12H7N5O]+H+;254.1174:[C13H10N5O+H]+H+;255.0764:[C12H7N5O2+H]+H+;256.0796:[C12H9N5O2]+H+;257.0822:[C12H9N5O2+H]+H+ UHFFFAOYSA KTMOOROIUKZURU 669.7206494768772 78.0342_3.4;82.066_2.9;106.0659_5.8;110.0594_3.0;118.0635_4.2;119.0601_3.4;124.0755_12.8;129.047_6.4;134.0603_12.8;137.0685_2.9;145.0649_31.4;146.06_31.4;155.0369_2.9;156.0644_9.3;162.0525_3.9;163.0847_5.7;164.0483_10.7;165.0532_3.6;166.0497_3.6;168.0429_3.8;168.0625_3.2;172.0742_4.3;179.06_52.1;180.0676_30.7;181.0758_592.3;182.0601_40.7;182.079_66.4;183.0636_6.6;185.0712_8.6;187.0862_3.6;197.0739_4.4;201.1012_9.3;209.0705_206.9;210.0742_26.4;211.0772_3.9;212.1065_6.0;227.0814_999.0;228.0847_121.3;229.0884_10.0;237.0658_171.3;238.0687_22.8;254.1174_3.7;255.0764_713.6;256.0796_107.0;257.0822_11.4 45 83 770 770_CNP0040275 0.834991285957064 0.7776807767694627 InChI=1S/C10H12N4O5/c15-1-4-5(2-16)19-9(4)14-3-11-6-7(14)12-10(18)13-8(6)17/h3-5,9,15-16H,1-2H2,(H2,12,13,17,18) 665.0;1574.0;1774.0;808.0;305.0;305.0;405.0;1574.0;1574.0;1674.0;1774.0;1586.0;1586.0;2286.0;1226.0;1573.0;1673.0;1773.0;2286.0;2186.0;1785.0;1585.0;1573.0;808.0;1673.0;1922.0;1922.0;2285.0;808.0;1156.0;1256.0;1785.0;1225.0;1225.0;2022.0;2186.0;1068.0;1225.0;708.0;808.0;1226.0;2145.0;1325.0;2146.0;2286.0;348.0;448.0;1226.0;1226.0;1326.0 2 99.0439:[C]1([C])[C]([C][O])O[C]1;101.038:[C]1([C][O])[C][C]([n])O1;103.0543:[C]1([C][O])[C][C]([n])O1;106.0659:[C]([C][O])[C]([C][O])[O];117.0571:[C]1([C][O])[C]([C][O])O[C]1;118.0635:[C]1([C][O])[C]([C][O])O[C]1;119.0601:[C]1([C][O])[C]([C][O])O[C]1;127.0546:[C]1([C][O])[C][C](n[c][n])O1;128.0497:[C]1([C][O])[C][C](n[c][n])O1;129.0693:[C]1([C][O])[C][C](n[c][n])O1;130.0649:[C]1([C][O])[C][C](n[c][n])O1;140.0499:[C]1([C])[C]([C][O])O[C]1n[c][n];141.057:[C]1([C])[C]([C][O])O[C]1n[c][n];142.0531:[C]([C][O])[C](n[c])O[C][C][O];145.0649:[C]1([C][O])[C]([C][O])O[C]1n[c];152.0495:[C]1([C][O])[C][C](n2[c]n[c][c]2)O1;153.0566:[C]1([C][O])[C][C](n2[c]n[c][c]2)O1;154.0651:[C]1([C][O])[C][C](n2[c]n[c][c]2)O1;155.0615:[C]([C][O])[C](n([c])[c])O[C][C][O];156.0644:[C]([C][O])[C](n([c])[c])O[C][C][O];162.0525:[C]1([C])[C]([C][O])O[C]1n2[c]n[c][c]2;164.0483:[C]1([C])[C]([C][O])O[C]1n2[c]n[c][c]2;165.0532:[C]1([C][O])[C][C](n2[c]n[c]c2[n])O1;166.0497:c12c(c(nc(n1)[O])[O])n[c]n2[C];167.0622:[C]1([C][O])[C][C](n2[c]n[c]c2[n])O1;168.0429:[C]([C][O])O[C]n1[c]nc([c]1)[c][O];168.0625:[C]([C][O])O[C]n1[c]nc([c]1)[c][O];172.0742:[C]([C][O])[C](n[c]n[c])O[C][C][O];179.0213:c12c(c(nc(n1)[O])[O])n[c]n2[C][O];179.06:c12c(c(nc(n1)[O])[O])n[c]n2[C][C];180.0676:c12c(c(nc(n1)[O])[O])n[c]n2[C][C];181.0758:[C]1([C])[C]([C][O])O[C]1n2[c]n[c]c2[n];182.0601:[C]1([C][O])[C]([C][O])O[C]1n2[c]n[c][c]2;182.079:[C]1([C][O])[C]([C][O])O[C]1n2[c]n[c][c]2;183.0636:[C]([C][O])O[C]n1[c]nc([c]1)c([n])[O];185.0712:[C]([C][O])[C](n([c][n])[c][n])O[C][C][O];191.0612:[C]([C])[C]n1[c]nc2c1nc(nc2[O])[O];197.0739:[C]1([C][O])[C]([C][O])O[C]1n2[c]n[c]c2[n];209.0705:[C]([C][O])[C]n1[c]nc2c1nc(nc2[O])[O];210.0742:[C]([C][O])[C]n1[c]nc2c1nc(nc2[O])[O];211.0772:[C]1([C][O])[C]([C][O])O[C]1n2[c]nc([c]2)[c][O];212.1065:[C]([C][O])([C][C][O])[C]n1[c]n[c]c1n[c][O];227.0814:[C]1([C][O])[C]([C][O])O[C]1n2[c]n[c]c2n[c][O];228.0847:[C]([C][O])([C][C][O])[C]nc1[c]c(nc(n1)[O])[O];229.0884:[C]([C][O])[C](n([c][n])[c]nc([n])[O])O[C][C][O];237.0658:[C]1([C][O])[C][C](n2[c]nc3c2nc(nc3[O])[O])O1;238.0687:[C]1([C][O])[C][C](n2[c]nc3c2nc(nc3[O])[O])O1;255.0764:[C]1([C][O])[C]([C][O])O[C]1n([c])c2[c]c(nc(n2)[O])[O];256.0796:[C]1([C][O])[C]([C][O])O[C]1nc2c(c(nc(n2)[O])[O])[n];257.0822:[C]1([C][O])[C]([C][O])O[C]1nc2c(c(nc(n2)[O])[O])[n] 268.08076948400003 CNP0288159 C10H12N4O5 99.0439:[C5H7O2]+;101.038:[C4H6NO2]+H+;103.0543:[C4H6NO2+2H]+H+;106.0659:[C4H8O3+H]+H+;117.0571:[C5H9O3]+;118.0635:[C5H9O3]+H+;119.0601:[C5H9O3+H]+H+;127.0546:[C5H7N2O2]+;128.0497:[C5H7N2O2]+H+;129.0693:[C5H7N2O2+H]+H+;130.0649:[C5H7N2O2+2H]+H+;140.0499:[C6H8N2O2]+;141.057:[C6H8N2O2]+H+;142.0531:[C6H9NO3-H]+;145.0649:[C6H10NO3]+H+;152.0495:[C7H7N2O2]+H+;153.0566:[C7H7N2O2+H]+H+;154.0651:[C7H7N2O2+2H]+H+;155.0615:[C7H10NO3-H]+;156.0644:[C7H10NO3]+;162.0525:[C8H8N2O2-2H]+;164.0483:[C8H8N2O2]+;165.0532:[C7H7N3O2]+;166.0497:[C6H4N4O2+H]+H+;167.0622:[C7H7N3O2+H]+H+;168.0429:[C7H7N2O3]+H+;168.0625:[C7H7N2O3]+H+;172.0742:[C7H10N2O3+H]+H+;179.0213:[C6H4N4O3-H]+;179.06:[C7H5N4O2+H]+H+;180.0676:[C7H5N4O2+2H]+H+;181.0758:[C8H8N3O2+2H]+H+;182.0601:[C8H10N2O3]+;182.079:[C8H10N2O3]+;183.0636:[C7H7N3O3+H]+H+;185.0712:[C7H10N3O3]+H+;191.0612:[C8H6N4O2]+H+;197.0739:[C8H10N3O3]+H+;209.0705:[C8H8N4O3]+H+;210.0742:[C8H8N4O3+H]+H+;211.0772:[C9H11N2O4]+;212.1065:[C9H11N3O3+2H]+H+;227.0814:[C9H11N3O4+H]+H+;228.0847:[C9H11N3O4+2H]+H+;229.0884:[C8H11N4O4+H]+H+;237.0658:[C9H8N4O4]+H+;238.0687:[C9H8N4O4+H]+H+;255.0764:[C10H12N3O5]+H+;256.0796:[C9H11N4O5]+H+;257.0822:[C9H11N4O5+H]+H+ UHFFFAOYSA HVWJXIVKNISITK 666.2136937389199 99.0439_2.9;101.038_3.3;103.0543_4.9;106.0659_5.8;117.0571_14.3;118.0635_4.2;119.0601_3.4;127.0546_27.8;128.0497_67.1;129.0693_15.0;130.0649_8.6;140.0499_34.3;141.057_12.1;142.0531_9.3;145.0649_31.4;152.0495_3.2;153.0566_32.8;154.0651_485.2;155.0615_157.0;156.0644_9.3;162.0525_3.9;164.0483_10.7;165.0532_3.6;166.0497_3.6;167.0622_10.7;168.0429_3.8;168.0625_3.2;172.0742_4.3;179.0213_3.2;179.06_52.1;180.0676_30.7;181.0758_592.3;182.0601_40.7;182.079_66.4;183.0636_6.6;185.0712_8.6;191.0612_10.7;197.0739_4.4;209.0705_206.9;210.0742_26.4;211.0772_3.9;212.1065_6.0;227.0814_999.0;228.0847_121.3;229.0884_10.0;237.0658_171.3;238.0687_22.8;255.0764_713.6;256.0796_107.0;257.0822_11.4 50 83 770 770_CNP0288159 0.8273645340127231 0.7644690752275023 InChI=1S/C15H12N2O3/c1-19-12-8-4-7-11-14(12)17-13-9(15(18)20-2)5-3-6-10(13)16-11/h3-8H,1-2H3 2448.0;348.0;348.0;448.0;2167.0;1324.0;1324.0;2067.0;2167.0;2549.0;360.0;2448.0;460.0;2548.0;1969.0;843.0;460.0;1224.0;1324.0;1672.0;2069.0;1672.0;2448.0;2650.0;1572.0;2650.0;1672.0;1772.0;1226.0;1326.0;1584.0;1572.0;1572.0;1584.0;1672.0;1224.0;1684.0;808.0;908.0;1584.0;1324.0;1224.0;2549.0;2448.0;908.0 2 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268.084792244 CNP0433634 C15H12N2O3 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UHFFFAOYSA RLIPMYUTQOOAKK 654.895661009078 78.0342_3.4;99.0439_2.9;110.0594_3.0;117.0571_14.3;118.0635_4.2;119.0601_3.4;129.047_6.4;134.0603_12.8;142.0531_9.3;146.06_31.4;152.0495_3.2;153.0566_32.8;155.0369_2.9;155.0615_157.0;156.0644_9.3;162.0525_3.9;164.0483_10.7;165.0532_3.6;166.0497_3.6;167.0622_10.7;168.0429_3.8;168.0625_3.2;172.0742_4.3;179.0213_3.2;179.06_52.1;180.0676_30.7;182.0601_40.7;183.0636_6.6;185.0712_8.6;187.0862_3.6;191.0612_10.7;197.0739_4.4;209.0705_206.9;210.0742_26.4;211.0772_3.9;212.1065_6.0;227.0814_999.0;228.0847_121.3;229.0884_10.0;237.0658_171.3;238.0687_22.8;254.1174_3.7;255.0764_713.6;256.0796_107.0;257.0822_11.4 45 83 770 770_CNP0433634 0.86545735434685 0.7612677878159848 InChI=1S/C15H12N2O3/c1-19-12-8-4-7-11-14(12)17-10-6-3-5-9(13(10)16-11)15(18)20-2/h3-8H,1-2H3 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268.084792244 CNP0247656 C15H12N2O3 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78.0342:[c][c][c][c]n[c];101.038:[c]1[c][c][c][c]c1[C][C];103.0543:[c]1[c][c][c][c]c1[C][C];110.0594:[c]([c])c([C]([C])[O])[c][n];117.0571:[c]1[c][c][c]c(c1[C][C])[n];118.0635:[c]1[c][c][c]c(c1[C][C])[n];119.0601:[c]1[c][c][c][c]c1[C]([C])[O];124.0755:[c]([c][c])c([C]([C])[O])[c][n];125.0766:[C]([C])(c([c])c([c][n])[n])[O];129.047:[c]1[c][c]c2c([c]1)n[c][c]n2;134.0603:[c]1[c][c][c]c(c1[C]([C])[O])[n];137.0685:[C]([C])(c([c])c(c([c])[n])[n])[O];142.0531:[c]1[c][c]c2c([c]1)nc([c])[c]n2;146.06:[c]([c])[c]c(c([c])[C]([C])[O])n[c];153.0566:[c]1[c][c]c2c([c]1)nc([c][c])[c]n2;155.0615:[c]1[c][c]c2c(c1[C][C])n[c][c]n2;156.0644:[c]1[c][c]c2c(c1[C][C])n[c][c]n2;162.0525:[c]([c][c])c([c]n[c][c][c])C(=O)[O];164.0483:[c][c][c]c1[c]nc2[c][c][c][c]c2n1;165.0532:[c][c][c]c1[c]nc2[c][c][c][c]c2n1;166.0497:[c]1[c][c]c2c([c]1)nc([c][c][c])[c]n2;167.0622:[c]1[c][c]c2c([c]1)nc([c][c][c])[c]n2;168.0429:[c]1[c][c]c2c(c1[C]=O)nc([c])[c]n2;168.0625:[c]1[c][c]c2c(c1[C][C])nc([c])[c]n2;172.0742:[c]1[c][c]c2c(c1[C]([C])[O])n[c][c]n2;179.0213:[c]1[c][c]c2c(c1[C]=O)nc([c][c])[c]n2;179.06:[c]1[c][c]c2c([c]1)nc3[c][c][c][c]c3n2;180.0676:[c]1[c][c]c2c(c1[C][C])nc([c][c])[c]n2;181.0758:[c]1[c][c]c2c(c1[C][C])nc([c][c])[c]n2;182.0601:[c]1[c][c]c2c(c1[C][O])nc([c][c])[c]n2;182.079:[c]1[c][c]c2c(c1[C][C])nc([c][c])[c]n2;183.0636:[c]1[c][c]c2c(c1[C][O])nc([c][c])[c]n2;185.0712:[c]1[c][c]c2c(c1[C]([C])[O])nc([c])[c]n2;187.0862:[c]1[c][c]c2c(c1[C]([C])[O])nc([c])[c]n2;191.0612:[c]1[c][c]c2c(c1[C][C])nc([c][c][c])[c]n2;197.0739:[c]1[c][c]c2c(c1[C]([C])[O])nc([c][c])[c]n2;201.1012:[c][c][c][c]nc(c([c])[C]([C])[O])c([c][c])[n];209.0705:[c]1[c][c]c2c(c1[C][O])nc3[c][c][c][c]c3n2;210.0742:[c]1[c][c]c2c(c1[C][O])nc3[c][c][c][c]c3n2;211.0772:[c]1[c][c]c2c(c1[C]([C])[O])nc([c][c][c])[c]n2;212.1065:[c]1[c][c]c2c(c1[C]([C])[O])nc([c][c][c])[c]n2;227.0814:[c]1[c][c]c2c(c1C(=O)[O])n[c]c(c([c])[C][C])n2;228.0847:[c]1[c][c]c2c(c1[C][O])n[c]c(c([c])[C]([C])[O])n2;229.0884:[c]1[c][c]c2c(c1[C][O])n[c]c(c([c])[C]([C])[O])n2;237.0658:[c]1[c][c]c2c(c1[C])nc3[c][c][c]c(c3n2)C(=O)[O];238.0687:[c]1[c][c]c2c(c1[C])nc3[c][c][c]c(c3n2)C(=O)[O];254.1174:[c]1[c][c]c2c(c1[C]([C])[O])nc3[c][c][c]c(c3n2)[C][O];255.0764:[c]1[c][c]c2c(c1[C][O])nc3[c][c][c]c(c3n2)C(=O)[O];256.0796:[c]1[c][c]c2c(c1C(=O)[O])nc([c])c(c([c])[C]([C])[O])n2;257.0822:[c]1[c][c]c2c(c1C(=O)[O])nc([c])c(c([c])[C]([C])[O])n2 268.084792244 CNP0309991 C15H12N2O3 78.0342:[C5H3N]+H+;101.038:[C8H6-H]+;103.0543:[C8H6]+H+;110.0594:[C6H7NO]+H+;117.0571:[C8H6N]+H+;118.0635:[C8H6N+H]+H+;119.0601:[C8H8O-H]+;124.0755:[C7H8NO+H]+H+;125.0766:[C6H6N2O+2H]+H+;129.047:[C8H3N2+H]+H+;134.0603:[C8H8NO]+;137.0685:[C7H7N2O+H]+H+;142.0531:[C9H4N2+H]+H+;146.06:[C9H8NO]+;153.0566:[C10H4N2]+H+;155.0615:[C10H6N2]+H+;156.0644:[C10H6N2+H]+H+;162.0525:[C9H6NO2+H]+H+;164.0483:[C11H5N2-H]+;165.0532:[C11H5N2]+;166.0497:[C11H6N2]+;167.0622:[C11H6N2]+H+;168.0429:[C10H3N2O]+H+;168.0625:[C11H7N2]+H+;172.0742:[C10H8N2O]+;179.0213:[C11H4N2O-H]+;179.06:[C12H4N2+2H]+H+;180.0676:[C12H8N2]+;181.0758:[C12H8N2]+H+;182.0601:[C11H7N2O-H]+;182.079:[C12H8N2+H]+H+;183.0636:[C11H7N2O]+;185.0712:[C11H9N2O]+;187.0862:[C11H9N2O+H]+H+;191.0612:[C13H9N2-2H]+;197.0739:[C12H10N2O-H]+;201.1012:[C12H11N2O+H]+H+;209.0705:[C13H7N2O+H]+H+;210.0742:[C13H7N2O+2H]+H+;211.0772:[C13H11N2O]+;212.1065:[C13H11N2O]+H+;227.0814:[C13H8N2O2+2H]+H+;228.0847:[C13H10N2O2+H]+H+;229.0884:[C13H10N2O2+2H]+H+;237.0658:[C14H7N2O2+H]+H+;238.0687:[C14H7N2O2+2H]+H+;254.1174:[C15H12N2O2+H]+H+;255.0764:[C14H9N2O3+H]+H+;256.0796:[C14H11N2O3]+H+;257.0822:[C14H11N2O3+H]+H+ UHFFFAOYSA OWDPOEGUZYTAJW 648.4242808974216 78.0342_3.4;101.038_3.3;103.0543_4.9;110.0594_3.0;117.0571_14.3;118.0635_4.2;119.0601_3.4;124.0755_12.8;125.0766_3.0;129.047_6.4;134.0603_12.8;137.0685_2.9;142.0531_9.3;146.06_31.4;153.0566_32.8;155.0615_157.0;156.0644_9.3;162.0525_3.9;164.0483_10.7;165.0532_3.6;166.0497_3.6;167.0622_10.7;168.0429_3.8;168.0625_3.2;172.0742_4.3;179.0213_3.2;179.06_52.1;180.0676_30.7;181.0758_592.3;182.0601_40.7;182.079_66.4;183.0636_6.6;185.0712_8.6;187.0862_3.6;191.0612_10.7;197.0739_4.4;201.1012_9.3;209.0705_206.9;210.0742_26.4;211.0772_3.9;212.1065_6.0;227.0814_999.0;228.0847_121.3;229.0884_10.0;237.0658_171.3;238.0687_22.8;254.1174_3.7;255.0764_713.6;256.0796_107.0;257.0822_11.4 50 83 770 770_CNP0309991 0.8638460838687881 0.748540837036924 InChI=1S/C12H15NO6/c14-8-5-19-11(10(16)9(8)15)13-7-3-1-6(2-4-7)12(17)18/h1-4,8-11,13-16H,5H2,(H,17,18)/p-1 1324.0;1629.0;696.0;1729.0;796.0;1201.0;1056.0;1584.0;1920.0;1684.0;2120.0;808.0;1784.0;1920.0;796.0;765.0;696.0;865.0;1001.0;2020.0;708.0;808.0;2120.0;1324.0;1920.0;765.0;2120.0;305.0;1213.0;1584.0;1784.0;1584.0;1584.0;1056.0;708.0;808.0;1684.0;1584.0;2132.0;696.0;796.0;1056.0;1156.0;1920.0;1324.0;1224.0;1156.0;1672.0 2 78.0342:[c]([c])c([c][c])[N];82.066:[c]([c])c([c][c])[N];91.0543:[C]([C][O])([N])O[C];101.038:[C]([C][O])([N][c])O[C];103.0543:[C]([C][O])([N][c])O[C];106.0659:[C]([C])([C]([C][O])[O])[O];110.0594:[c]([c])c([c])[N][C]O[C];117.0571:[C]1[C]O[C][C]([C]1[O])[O];118.0635:[C]1[C]O[C][C]([C]1[O])[O];119.0601:[C]([C][O])([C]([N])O[C])[O];124.0755:[c]([c])c([c][c])[N][C]O[C];125.0766:[c]([c])c([c][c])[N][C]O[C];127.0546:c([c])([c])[N][C]([C][O])O[C];129.047:[C]1[C]O[C]([C]([C]1[O])[O])[N];129.0693:c([c])([c])[N][C]([C][O])O[C];134.0603:[C]1([C]O[C][C]([C]1[O])[O])[O];137.0685:[C]([C][O])([C]([C]([N])[O])[O])[O];142.0531:[C]1[C]O[C]([C]([C]1[O])[O])[N][c];145.0649:[C]1[C]O[C]([C]([C]1[O])[O])[N][c];155.0615:[c]([c])[N][C]1[C]([C]([C][C]O1)[O])[O];156.0644:[c]([c])[N][C]1[C]([C]([C][C]O1)[O])[O];162.0525:[c]1[c]c([c][c]c1[N][C]O[C])[C]=O;165.0532:[c]1[c]c([c][c]c1[N][C][O])C([O-])=O;166.0497:[c]1[c]c([c][c]c1[N][C][O])C([O-])=O;167.0622:c([c])([c])[N][C]1[C]([C]([C][C]O1)[O])[O];168.0625:c([c])([c])[N][C]1[C]([C]([C][C]O1)[O])[O];179.0213:[c]([c][c]C([O-])=O)c([c])[N][C]([C][O])[O];179.06:[c]1[c]c([c][c]c1[N][C]O[C])C([O-])=O;180.0676:[c]1[c]c([c][c]c1[N][C]O[C])C([O-])=O;181.0758:[c]1[c][c][c][c]c1[N][C]([C]([C][O])[O])[O];182.079:[c]1[c][c][c][c]c1[N][C]([C]([C][O])[O])[O];183.0636:[c]([c][c]C([O-])=O)[c][N][C]([C][O])O[C];185.0712:c([c])([c])[N][C]1[C]([C]([C]([C]O1)[O])[O])[O];187.0862:c([c])([c])[N][C]1[C]([C]([C]([C]O1)[O])[O])[O];191.0612:[c]1[c]c([c][c]c1[N][C]([C])O[C])C([O-])=O;197.0739:[c]([c][c])[c][N][C]1[C]([C]([C]([C]O1)[O])[O])[O];201.1012:[c]([c])c([c])[N][C]1[C]([C]([C]([C]O1)[O])[O])[O];209.0705:[c]1[c]c([c][c]c1[N][C]([C][O])O[C])C([O-])=O;210.0742:[c]1[c]c([c][c]c1[N][C]([C][O])O[C])C([O-])=O;211.0772:[c]1[c][c][c][c]c1[N][C]([C]([C]([C][O])[O])[O])[O];227.0814:[c]([c][c][C]=O)[c][N][C]1[C]([C]([C]([C]O1)[O])[O])[O];228.0847:[c]([c][c][C]=O)[c][N][C]1[C]([C]([C]([C]O1)[O])[O])[O];229.0884:[c]([c][c][C]=O)[c][N][C]1[C]([C]([C]([C]O1)[O])[O])[O];237.0658:[c]1[c]c([c][c]c1[N][C]([C]([C][O])[O])O[C])C([O-])=O;238.0687:[c]1[c]c([c][c]c1[N][C]([C]([C][O])[O])O[C])C([O-])=O;255.0764:[c]1[c]c([c][c]c1[N][C]([C]([C]([C][O])[O])[O])[O])C([O-])=O;256.0796:[c]1[c]c([c][c]c1[N][C]([C]([C]([C][O])[O])[O])[O])C([O-])=O;257.0822:[c]([c][c]C([O-])=O)c([c])[N][C]1[C]([C]([C]([C]O1)[O])[O])[O] 268.08266074791004 CNP0328349 C12H14NO6- 78.0342:[C5H5N-H]+;82.066:[C5H5N+2H]+H+;91.0543:[C3H6NO2+2H]+H+;101.038:[C4H6NO2]+H+;103.0543:[C4H6NO2+2H]+H+;106.0659:[C4H8O3+H]+H+;110.0594:[C6H7NO]+H+;117.0571:[C5H7O3+H]+H+;118.0635:[C5H7O3+2H]+H+;119.0601:[C4H8NO3]+H+;124.0755:[C7H8NO+H]+H+;125.0766:[C7H8NO+2H]+H+;127.0546:[C6H8NO2]+H+;129.047:[C5H8NO3-H]+;129.0693:[C6H8NO2+2H]+H+;134.0603:[C5H9O4]+H+;137.0685:[C4H8NO4+2H]+H+;142.0531:[C6H8NO3]+;145.0649:[C6H8NO3+2H]+H+;155.0615:[C7H9NO3]+;156.0644:[C7H9NO3]+H+;162.0525:[C9H8NO2]+;165.0532:[C8H6NO3]+H+;166.0497:[C8H6NO3+H]+H+;167.0622:[C8H10NO3-H]+;168.0625:[C8H10NO3]+;179.0213:[C8H7NO4-2H]+;179.06:[C9H8NO3]+H+;180.0676:[C9H8NO3+H]+H+;181.0758:[C9H10NO3]+H+;182.079:[C9H10NO3+H]+H+;183.0636:[C8H8NO4]+H+;185.0712:[C8H12NO4-H]+;187.0862:[C8H12NO4]+H+;191.0612:[C10H7NO3+H]+H+;197.0739:[C9H12NO4-H]+;201.1012:[C9H13NO4+H]+H+;209.0705:[C10H10NO4]+H+;210.0742:[C10H10NO4+H]+H+;211.0772:[C10H12NO4]+H+;227.0814:[C10H12NO5]+H+;228.0847:[C10H12NO5+H]+H+;229.0884:[C10H12NO5+2H]+H+;237.0658:[C11H12NO5-H]+;238.0687:[C11H12NO5]+;255.0764:[C11H12NO6]+H+;256.0796:[C11H12NO6+H]+H+;257.0822:[C11H13NO6+H]+H+ UHFFFAOYSA HLDUHCYBUVVDOT 641.2504601545837 78.0342_3.4;82.066_2.9;91.0543_45.7;101.038_3.3;103.0543_4.9;106.0659_5.8;110.0594_3.0;117.0571_14.3;118.0635_4.2;119.0601_3.4;124.0755_12.8;125.0766_3.0;127.0546_27.8;129.047_6.4;129.0693_15.0;134.0603_12.8;137.0685_2.9;142.0531_9.3;145.0649_31.4;155.0615_157.0;156.0644_9.3;162.0525_3.9;165.0532_3.6;166.0497_3.6;167.0622_10.7;168.0625_3.2;179.0213_3.2;179.06_52.1;180.0676_30.7;181.0758_592.3;182.079_66.4;183.0636_6.6;185.0712_8.6;187.0862_3.6;191.0612_10.7;197.0739_4.4;201.1012_9.3;209.0705_206.9;210.0742_26.4;211.0772_3.9;227.0814_999.0;228.0847_121.3;229.0884_10.0;237.0658_171.3;238.0687_22.8;255.0764_713.6;256.0796_107.0;257.0822_11.4 48 83 770 770_CNP0328349 0.814245073145786 0.73572071668489 InChI=1S/C15H12N2O3/c1-20-9-2-3-10-11-6-7-16(19)12-4-5-14(18)17(15(11)12)13(10)8-9/h2-3,6-8H,4-5H2,1H3 1013.0;1113.0;1213.0;1360.0;653.0;753.0;1977.0;2242.0;360.0;460.0;2448.0;707.0;460.0;796.0;1324.0;2550.0;2241.0;2550.0;2550.0;2450.0;2142.0;2549.0;2549.0;2451.0;1225.0;1325.0;1977.0;1877.0;1113.0;1113.0;1213.0;1877.0;2077.0;1213.0 2 110.0594:[c][c]c([c][c][n])O[C];119.0601:[c]([c]c([c])O[C])[c][c][c];127.0546:[C]([C][c]n([c])=O)C([n])=O;134.0603:[c]1[c]c([c]c([c]1)n[c])O[C];140.0499:[C]([C][c]n([c][c])=O)C([n])=O;142.0531:[c]1[c]c([c][c]c1c([c])[c])O[C];145.0649:[c][c][c]c([c])[c][c]c([c])O[C];146.06:[c]1[c]c([c]c(c1[c][c])[n])O[C];152.0495:[C]1[C]c([c]nC1=O)n([c][c])=O;155.0369:[C]1[C][c]c2[c]c([c])c([c])n2C1=O;156.0644:[c]1[c]c([c][c]c1c([c][c])[c])O[C];162.0525:[C]1[C]c2c([c][c][c]n2=O)nC1=O;164.0483:[C]1[C]c2c([c][c][c]n2=O)nC1=O;168.0429:[c]([c])c1c2[c][c]n([c]c2nc1[c])=O;172.0742:[C][C]c1c2c([c][c]n1=O)c([c])[c]n2;179.0213:[c]1[c][c][c]c2c1c3[c][c]n([c]c3n2)=O;182.0601:[c]1[c][c][c]c2c1c3[c][c]n([c]c3n2)=O;183.0636:[c]1[c][c][c]c2c1c3[c][c]n([c]c3n2)=O;185.0712:[C][C]c1c2c([c][c]n1=O)c([c])c([c])n2;187.0862:[C][C]c1c2c([c][c]n1=O)c([c])c([c])n2;197.0739:[c]1[c][c][c]c2c1c3[c][c]n(c([C])c3n2)=O;209.0705:[c]1[c][c][c]c2c1c3[c][c]n(c([C][C])c3n2)=O;210.0742:[c]1[c][c][c]c2c1c3[c][c]n(c([C][C])c3n2)=O;211.0772:[c]1[c][c][c]c2c1c3[c][c]n(c([C][C])c3n2)=O;212.1065:[c]1[c]c([c]c2c1c3[c][c]nc([C])c3n2)O[C];227.0814:[c]1[c]c([c]c2c1c3[c][c]n(c([C])c3n2)=O)O[C];228.0847:[c]1[c]c([c]c2c1c3[c][c]n(c([C])c3n2)=O)O[C];229.0884:[C][C]c1c2c([c][c]n1=O)c([c])c([c][c]O[C])n2;237.0658:[c]1[c][c][c]c2c1c3[c][c]n(c4[C][C]C(n2c34)=O)=O;238.0687:[c]1[c][c][c]c2c1c3[c][c]n(c4[C][C]C(n2c34)=O)=O;254.1174:[c]1[c]c([c]c2c1c3[c][c]nc4[C][C]C(n2c34)=O)O[C];255.0764:[c]1[c]c([c]c2c1c3[c][c]n(c4[C][C]C(n2c34)=O)=O)[O];256.0796:[c]1[c]c([c]c2c1c3[c][c]n([c]c3n2C([C])=O)=O)O[C];257.0822:[C]1[C]c2c3c([c][c]n2=O)c([c])c([c][c]O[C])n3C1=O 268.084792244 CNP0076608 C15H12N2O3 110.0594:[C6H6NO+H]+H+;119.0601:[C8H7O]+;127.0546:[C5H5N2O2+H]+H+;134.0603:[C8H6NO+H]+H+;140.0499:[C6H6N2O2+H]+H+;142.0531:[C10H7O-H]+;145.0649:[C10H8O]+H+;146.06:[C9H7NO]+H+;152.0495:[C7H6N2O2+H]+H+;155.0369:[C10H6NO-H]+;156.0644:[C11H8O]+;162.0525:[C8H6N2O2]+;164.0483:[C8H6N2O2+H]+H+;168.0429:[C10H5N2O-H]+;172.0742:[C10H7N2O]+H+;179.0213:[C11H4N2O-H]+;182.0601:[C11H4N2O+H]+H+;183.0636:[C11H4N2O+2H]+H+;185.0712:[C11H8N2O]+H+;187.0862:[C11H8N2O+2H]+H+;197.0739:[C12H6N2O+2H]+H+;209.0705:[C13H8N2O]+H+;210.0742:[C13H8N2O+H]+H+;211.0772:[C13H8N2O+2H]+H+;212.1065:[C13H10N2O+H]+H+;227.0814:[C13H10N2O2]+H+;228.0847:[C13H10N2O2+H]+H+;229.0884:[C13H11N2O2+H]+H+;237.0658:[C14H8N2O2]+H+;238.0687:[C14H8N2O2+H]+H+;254.1174:[C15H12N2O2+H]+H+;255.0764:[C14H9N2O3+H]+H+;256.0796:[C14H10N2O3+H]+H+;257.0822:[C14H11N2O3+H]+H+ UHFFFAOYSA GXVUHSUKBMPNDW 630.2678822266764 110.0594_3.0;119.0601_3.4;127.0546_27.8;134.0603_12.8;140.0499_34.3;142.0531_9.3;145.0649_31.4;146.06_31.4;152.0495_3.2;155.0369_2.9;156.0644_9.3;162.0525_3.9;164.0483_10.7;168.0429_3.8;172.0742_4.3;179.0213_3.2;182.0601_40.7;183.0636_6.6;185.0712_8.6;187.0862_3.6;197.0739_4.4;209.0705_206.9;210.0742_26.4;211.0772_3.9;212.1065_6.0;227.0814_999.0;228.0847_121.3;229.0884_10.0;237.0658_171.3;238.0687_22.8;254.1174_3.7;255.0764_713.6;256.0796_107.0;257.0822_11.4 34 83 770 770_CNP0076608 0.8328926312100206 0.7346184739396173 InChI=1S/C10H12N4O5/c15-2-5-6(16)7(17)9(19-5)14-3-12-4-1-11-10(18)13-8(4)14/h1,3,5-7,9,15-17H,2H2,(H,11,13,18) 696.0;796.0;1226.0;2146.0;1326.0;1922.0;2122.0;2122.0;808.0;2551.0;348.0;765.0;448.0;865.0;1125.0;1225.0;1225.0;1325.0;1574.0;305.0;1586.0;1674.0;1774.0;1922.0;2022.0;2122.0;1686.0;1586.0;1268.0;2022.0;1922.0;808.0;2022.0;1673.0;1673.0;1673.0;708.0;808.0;2022.0;1673.0;1674.0;1773.0;1068.0;1774.0 2 101.038:[C]([C][O])O[C]n[c];103.0543:[C]([C][O])O[C]n[c];106.0659:[C]([C][O])[C]([C][O])[O];117.0571:[C]1([C])[C]([C]([C]O1)[O])[O];118.0635:[C]1([C])[C]([C]([C]O1)[O])[O];119.0601:[C]([C][O])[C]([C]([C])[O])[O];129.047:[C]1([C]O[C]([C]1[O])n[c])[O];134.0603:[C]1([C][O])[C]([C]([C]O1)[O])[O];142.0531:[C]1([C])[C]([C]([C](n[c])O1)[O])[O];145.0649:[C]1([C]O[C]([C]1[O])n[c][n])[O];146.06:[C]1([C]O[C]([C]1[O])n[c][n])[O];152.0495:c1([c])[c]n([c]n1)[C]O[C][C][O];153.0566:c1([c])[c]n([c]n1)[C]O[C][C][O];154.0651:c1([c])[c]n([c]n1)[C]O[C][C][O];155.0369:[C]1([C])[C]([C]([C](n[c][n])O1)[O])[O];156.0644:[C]1([C])[C]([C]([C](n[c][n])O1)[O])[O];162.0525:c12[c]nc(nc1n([c]n2)[C][C])[O];164.0483:c1([c])c([n])n([c]n1)[C]O[C][C][O];165.0532:c1([c])c([n])n([c]n1)[C]O[C][C][O];166.0497:c12[c]nc(nc1n([c]n2)[C][O])[O];167.0622:c1([c])c([n])n([c]n1)[C]O[C][C][O];168.0429:[C]1([C]O[C]([C]1[O])n2[c]n[c][c]2)[O];168.0625:[C]1([C]O[C]([C]1[O])n2[c]n[c][c]2)[O];179.0213:[C]1([C]O[C]([C]1[O])n2[c]n[c]c2[n])[O];179.06:c12[c]nc(nc1n([c]n2)[C][C][O])[O];180.0676:c12[c]nc(nc1n([c]n2)[C][C][O])[O];181.0758:c1([c][n])c([n])n([c]n1)[C]O[C][C][O];182.0601:[C]1([C]O[C]([C]1[O])n2[c]n[c]c2[n])[O];182.079:c1([c])[c]n([c]n1)[C]2[C]([C]([C]O2)[O])[O];183.0636:[C]1([C]O[C]([C]1[O])n2[c]n[c]c2[n])[O];191.0612:c12[c]nc(nc1n([c]n2)[C][C]([C])[O])[O];197.0739:c1([c])c([n])n([c]n1)[C]2[C]([C]([C]O2)[O])[O];209.0705:c12[c]nc(nc1n([c]n2)[C]O[C][C][O])[O];210.0742:c12[c]nc(nc1n([c]n2)[C]O[C][C][O])[O];211.0772:c1([c])[c]n([c]n1)[C]2[C]([C]([C]([C][O])O2)[O])[O];212.1065:c1([c])c([n])n([c]n1)[C][C]([C]([C][C][O])[O])[O];227.0814:c1([c])c([n])n([c]n1)[C]2[C]([C]([C]([C][O])O2)[O])[O];228.0847:c1([c]nc(nc1n[C]([C][O])O[C][C][O])[O])[n];229.0884:[C]1([C][O])[C]([C]([C](n([c])c([c])n[c][O])O1)[O])[O];237.0658:c12[c]nc(nc1n([c]n2)[C]3[C]([C]([C]O3)[O])[O])[O];238.0687:c12[c]nc(nc1n([c]n2)[C]3[C]([C]([C]O3)[O])[O])[O];255.0764:[C]1([C][O])[C]([C]([C](n2[c]n[c]c2nc([n])[O])O1)[O])[O];256.0796:[C]1([C][O])[C]([C]([C](n2[c]n[c]c2nc([n])[O])O1)[O])[O];257.0822:[C]1([C][O])[C]([C]([C](n2[c]n[c]c2nc([n])[O])O1)[O])[O] 268.08076948400003 CNP0293274 C10H12N4O5 101.038:[C4H6NO2]+H+;103.0543:[C4H6NO2+2H]+H+;106.0659:[C4H8O3+H]+H+;117.0571:[C5H7O3+H]+H+;118.0635:[C5H7O3+2H]+H+;119.0601:[C5H9O3+H]+H+;129.047:[C5H7NO3]+;134.0603:[C5H9O4]+H+;142.0531:[C6H8NO3]+;145.0649:[C5H7N2O3+H]+H+;146.06:[C5H7N2O3+2H]+H+;152.0495:[C7H7N2O2]+H+;153.0566:[C7H7N2O2+H]+H+;154.0651:[C7H7N2O2+2H]+H+;155.0369:[C6H8N2O3-H]+;156.0644:[C6H8N2O3]+;162.0525:[C7H3N4O+2H]+H+;164.0483:[C7H7N3O2-H]+;165.0532:[C7H7N3O2]+;166.0497:[C6H4N4O2+H]+H+;167.0622:[C7H7N3O2+H]+H+;168.0429:[C7H6N2O3+H]+H+;168.0625:[C7H6N2O3+H]+H+;179.0213:[C7H6N3O3-H]+;179.06:[C7H6N4O2]+H+;180.0676:[C7H6N4O2+H]+H+;181.0758:[C7H7N4O2+H]+H+;182.0601:[C7H6N3O3+H]+H+;182.079:[C8H8N2O3+H]+H+;183.0636:[C7H6N3O3+2H]+H+;191.0612:[C8H6N4O2]+H+;197.0739:[C8H8N3O3+2H]+H+;209.0705:[C8H8N4O3]+H+;210.0742:[C8H8N4O3+H]+H+;211.0772:[C9H11N2O4]+;212.1065:[C9H11N3O3+2H]+H+;227.0814:[C9H11N3O4+H]+H+;228.0847:[C8H9N4O4+2H]+H+;229.0884:[C9H11N2O5+H]+H+;237.0658:[C9H8N4O4]+H+;238.0687:[C9H8N4O4+H]+H+;255.0764:[C9H11N4O5]+;256.0796:[C9H11N4O5]+H+;257.0822:[C9H11N4O5+H]+H+ UHFFFAOYSA PFUVWXNGEZZGDC 629.3236269066781 101.038_3.3;103.0543_4.9;106.0659_5.8;117.0571_14.3;118.0635_4.2;119.0601_3.4;129.047_6.4;134.0603_12.8;142.0531_9.3;145.0649_31.4;146.06_31.4;152.0495_3.2;153.0566_32.8;154.0651_485.2;155.0369_2.9;156.0644_9.3;162.0525_3.9;164.0483_10.7;165.0532_3.6;166.0497_3.6;167.0622_10.7;168.0429_3.8;168.0625_3.2;179.0213_3.2;179.06_52.1;180.0676_30.7;181.0758_592.3;182.0601_40.7;182.079_66.4;183.0636_6.6;191.0612_10.7;197.0739_4.4;209.0705_206.9;210.0742_26.4;211.0772_3.9;212.1065_6.0;227.0814_999.0;228.0847_121.3;229.0884_10.0;237.0658_171.3;238.0687_22.8;255.0764_713.6;256.0796_107.0;257.0822_11.4 44 83 770 770_CNP0293274 0.8069155956192736 0.7266837502208727 InChI=1S/C15H12N2O3/c1-20-8-2-3-9-11(6-8)17-13(19)5-4-10-15(17)14(9)12(18)7-16-10/h2-3,6-7,18H,4-5H2,1H3 2285.0;1013.0;1113.0;1213.0;2068.0;653.0;753.0;1977.0;2242.0;360.0;460.0;2449.0;843.0;460.0;796.0;1324.0;2241.0;2548.0;2550.0;2185.0;2549.0;2549.0;1225.0;1325.0;1584.0;1877.0;1113.0;1113.0;1213.0;1877.0;2077.0;2285.0;1213.0 2 78.0342:[C][C]c([c])n[c];110.0594:[c][c]c([c][c][n])O[C];119.0601:c([c])([c][c]c([c])[c])O[C];134.0603:[c]1[c]c([c]c([c]1)n[c])O[C];137.0685:[c]([c]c([c])O[C])[c][c][c][O];140.0499:[C]([C][c]n[c][c][O])C([n])=O;146.06:[C][C]c1[c]c([c][c])c([c]n1)[O];152.0495:[C]1[C]c([c]nC1=O)n[c][c][O];155.0369:[C]1[C][c]c2[c]c([c])c([c])n2C1=O;162.0525:[C]1[C]c2c([c]c([c]n2)[O])nC1=O;164.0483:[C]1[C]c2c([c]c([c]n2)[O])nC1=O;168.0429:[C]1[C]c2c3c([c][c]n3C1=O)[c][c]n2;172.0742:[C][C]c1c2c(c([c])[c]n2)c([c]n1)[O];179.0213:[c]1[c][c][c]c2c1c3c([c]n[c]c3n2)[O];182.0601:[c]1[c][c][c]c2c1c3c([c]n[c]c3n2)[O];183.0636:[c]1[c][c][c]c2c1c3c([c]n[c]c3n2)[O];185.0712:[C][C]c1c2c(c([c])c([c])n2)c([c]n1)[O];187.0862:[C][C]c1c2c(c([c])c([c])n2)c([c]n1)[O];191.0612:[c]1[c]c([c]c(c1[c][c][O])n[C]=O)O[C];197.0739:[c]1[c][c][c]c2c1c3c([c]nc([C])c3n2)[O];209.0705:[c]1[c]c([c]c2c1c3[c][c]nc([C])c3n2)O[C];210.0742:[c]1[c]c([c]c2c1c3[c][c]nc([C])c3n2)O[C];211.0772:[c]1[c]c([c]c2c1c3[c][c]nc([C])c3n2)O[C];212.1065:[c]1[c]c([c]c2c1[c]c3c([C][C][C]n23)[n])O[C];227.0814:[c]1[c]c([c]c2c1c3c([c]nc([C])c3n2)[O])O[C];228.0847:[c]1[c]c([c]c2c1c3c([c]nc([C])c3n2)[O])O[C];229.0884:[C][C]c1c2c(c([c])c([c][c]O[C])n2)c([c]n1)[O];237.0658:[c]1[c][c][c]c2c1c3c([c]nc4[C][C]C(n2c43)=O)[O];238.0687:[c]1[c][c][c]c2c1c3c([c]nc4[C][C]C(n2c43)=O)[O];254.1174:[c]1[c]c([c]c2c1c3c([c]nc4[C][C][C]n2c43)[O])O[C];255.0764:[c]1[c]c([c]c2c1c3c([c]nc4[C][C]C(n2c43)=O)[O])[O];256.0796:[c]1[c]c([c]c2c1c3c([c]n[c]c3n2C([C])=O)[O])O[C];257.0822:[C]1[C]c2c3c(c([c])c([c][c]O[C])n3C1=O)c([c]n2)[O] 268.084792244 CNP0330846 C15H12N2O3 78.0342:[C5H5N-H]+;110.0594:[C6H6NO+H]+H+;119.0601:[C8H6O]+H+;134.0603:[C8H6NO+H]+H+;137.0685:[C8H7O2+H]+H+;140.0499:[C6H6N2O2+H]+H+;146.06:[C9H7NO]+H+;152.0495:[C7H6N2O2+H]+H+;155.0369:[C10H6NO-H]+;162.0525:[C8H6N2O2]+;164.0483:[C8H6N2O2+H]+H+;168.0429:[C10H4N2O]+;172.0742:[C10H7N2O]+H+;179.0213:[C11H4N2O-H]+;182.0601:[C11H4N2O+H]+H+;183.0636:[C11H4N2O+2H]+H+;185.0712:[C11H8N2O]+H+;187.0862:[C11H8N2O+2H]+H+;191.0612:[C10H7NO3+H]+H+;197.0739:[C12H6N2O+2H]+H+;209.0705:[C13H8N2O]+H+;210.0742:[C13H8N2O+H]+H+;211.0772:[C13H8N2O+2H]+H+;212.1065:[C13H10N2O+H]+H+;227.0814:[C13H10N2O2]+H+;228.0847:[C13H10N2O2+H]+H+;229.0884:[C13H11N2O2+H]+H+;237.0658:[C14H8N2O2]+H+;238.0687:[C14H8N2O2+H]+H+;254.1174:[C15H12N2O2+H]+H+;255.0764:[C14H9N2O3+H]+H+;256.0796:[C14H10N2O3+H]+H+;257.0822:[C14H11N2O3+H]+H+ UHFFFAOYSA SIUWQFWHIAGMLE 622.5262085373801 78.0342_3.4;110.0594_3.0;119.0601_3.4;134.0603_12.8;137.0685_2.9;140.0499_34.3;146.06_31.4;152.0495_3.2;155.0369_2.9;162.0525_3.9;164.0483_10.7;168.0429_3.8;172.0742_4.3;179.0213_3.2;182.0601_40.7;183.0636_6.6;185.0712_8.6;187.0862_3.6;191.0612_10.7;197.0739_4.4;209.0705_206.9;210.0742_26.4;211.0772_3.9;212.1065_6.0;227.0814_999.0;228.0847_121.3;229.0884_10.0;237.0658_171.3;238.0687_22.8;254.1174_3.7;255.0764_713.6;256.0796_107.0;257.0822_11.4 33 83 770 770_CNP0330846 0.8321552711357555 0.7132383444272884 InChI=1S/C15H12N2O3/c1-10-7-13(18)20-12-4-6-17(15(19)14(10)12)9-11-3-2-5-16-8-11/h2-8H,9H2,1H3 348.0;2132.0;1056.0;1729.0;1056.0;972.0;972.0;972.0;972.0;1072.0;2120.0;1068.0;1017.0;1068.0;917.0;820.0;448.0;917.0;1017.0;1903.0;1113.0;2120.0;1639.0;1439.0;1056.0;1770.0;1001.0;710.0;1001.0;1101.0;1201.0;1451.0;1668.0;1365.0;1465.0;1651.0;808.0;708.0;1651.0;348.0;1320.0 2 78.0342:[c]1[c][c]n[c][c]1;82.066:c([c])([c]n[c])[C];110.0594:[c]([c])n([C][c][c])c=O;118.0635:[c]1[c][c]n[c]c1[C]n[c];119.0601:[c]1[c][c]n[c]c1[C]n[c];129.047:[c]1[c][c]n[c]c1[C]n([c])[c];134.0603:[c]1[c][c]c(c([C])[c])c(n1)=O;137.0685:[c]([c])n([C][c][c]n[c])c=O;142.0531:[c]1[c][c]n[c]c1[C]n([c][c])[c];145.0649:[c]1[c][c]n[c]c1[C]n([c][c])[c];146.06:[c]1[c][c]c(c([C])[c])c(n1[C])=O;152.0495:[c][c]c(c([c][C])c=O)oc=O;162.0525:[c]([c]c1[c]c([C])[c]c(=O)o1)n[C];164.0483:[c][c]c1c(c([C])[c]c(=O)o1)c=O;165.0532:c1([C])[c]c(=O)o[c]c1c(n[C])=O;166.0497:c1([C])[c]c(=O)o[c]c1c(n[C])=O;167.0622:c1([C])[c]c(=O)o[c]c1c(n[C])=O;168.0625:[c]1[c][c]n[c]c1[C]n2[c][c][c][c][c]2;172.0742:[c]1[c][c]n[c]c1[C]n([c])c([c][c])=O;179.06:c1([C])[c]c(=O)oc([c])c1c(n[C])=O;180.0676:c1([C])[c]c(=O)oc([c])c1c(n[C])=O;182.0601:[c]1[c][c]n[c]c1[C]n2[c][c]c([c][c]2)o;183.0636:[c]1[c][c]n[c]c1[C]n2[c][c][c][c]c2=O;185.0712:[c]1[c][c]n[c]c1[C]n2[c][c][c][c]c2=O;187.0862:[c]1[c][c]n[c]c1[C]n2[c][c]c([c][c]2)o;191.0612:[c]1[c]c2c(c([C])[c]c(=O)o2)c(n1[C])=O;197.0739:[c]1[c][c]n[c]c1[C]n2[c][c][c]c([c])c2=O;201.1012:[c]1[c][c]c(c([C])[c])c(n1[C][c][c]n[c])=O;209.0705:[c]1[c][c]n[c]c1[C]n2[c][c][c]c([c][c])c2=O;210.0742:[c]1[c][c]n[c]c1[C]n2[c][c][c]c([c][c])c2=O;211.0772:[c]1[c][c]n[c]c1[C]n2[c][c][c]c([c][C])c2=O;212.1065:[c]1[c][c]n[c]c1[C]n2[c][c][c]c([c][C])c2=O;227.0814:[c]1[c][c]n[c]c1[C]n2[c][c]c(c([c][C])c2=O)o;228.0847:[c]1[c][c]n[c]c1[C]n2[c][c]c(c([c][C])c2=O)o;229.0884:[c]1[c][c]n[c]c1[C]n2[c][c]c(c([c][C])c2=O)o;237.0658:[c]1[c][c]n[c]c1[C]n2[c][c][c]c([c][c]c=O)c2=O;238.0687:[c]1[c][c]n[c]c1[C]n2[c][c][c]c([c][c]c=O)c2=O;254.1174:[c]1[c][c]n[c]c1[C]n2[c][c][c]c(c([C])[c]c=O)c2=O;255.0764:[c]1[c][c]n[c]c1[C]n2[c][c]c3c([c][c]c(=O)o3)c2=O;256.0796:[c]1[c][c]n[c]c1[C]nc(c2c([C])[c]c(=O)oc2[c])=O;257.0822:[c]1[c][c]n[c]c1[C]nc(c2c([C])[c]c(=O)oc2[c])=O 268.084792244 CNP0415287 C15H12N2O3 78.0342:[C5H4N]+;82.066:[C5H5N+2H]+H+;110.0594:[C6H5NO+2H]+H+;118.0635:[C7H7N2-H]+;119.0601:[C7H7N2]+;129.047:[C8H7N2-2H]+;134.0603:[C8H6NO+H]+H+;137.0685:[C7H6N2O+2H]+H+;142.0531:[C9H8N2-2H]+;145.0649:[C9H8N2]+H+;146.06:[C9H8NO]+;152.0495:[C8H5O3+2H]+H+;162.0525:[C9H8NO2]+;164.0483:[C9H6O3+H]+H+;165.0532:[C8H6NO3]+H+;166.0497:[C8H6NO3+H]+H+;167.0622:[C8H6NO3+2H]+H+;168.0625:[C11H8N2]+;172.0742:[C10H7N2O]+H+;179.06:[C9H7NO3+H]+H+;180.0676:[C9H7NO3+2H]+H+;182.0601:[C11H8N2O-2H]+;183.0636:[C11H8N2O-H]+;185.0712:[C11H8N2O]+H+;187.0862:[C11H8N2O+2H]+H+;191.0612:[C10H8NO3]+H+;197.0739:[C12H8N2O]+H+;201.1012:[C12H10N2O+2H]+H+;209.0705:[C13H9N2O]+;210.0742:[C13H9N2O]+H+;211.0772:[C13H11N2O]+;212.1065:[C13H11N2O]+H+;227.0814:[C13H11N2O2]+;228.0847:[C13H11N2O2]+H+;229.0884:[C13H11N2O2+H]+H+;237.0658:[C14H9N2O2]+;238.0687:[C14H9N2O2]+H+;254.1174:[C15H12N2O2+H]+H+;255.0764:[C14H9N2O3+H]+H+;256.0796:[C14H11N2O3]+H+;257.0822:[C14H11N2O3+H]+H+ UHFFFAOYSA LWWTUUBEZYZHBY 611.0079690165672 78.0342_3.4;82.066_2.9;110.0594_3.0;118.0635_4.2;119.0601_3.4;129.047_6.4;134.0603_12.8;137.0685_2.9;142.0531_9.3;145.0649_31.4;146.06_31.4;152.0495_3.2;162.0525_3.9;164.0483_10.7;165.0532_3.6;166.0497_3.6;167.0622_10.7;168.0625_3.2;172.0742_4.3;179.06_52.1;180.0676_30.7;182.0601_40.7;183.0636_6.6;185.0712_8.6;187.0862_3.6;191.0612_10.7;197.0739_4.4;201.1012_9.3;209.0705_206.9;210.0742_26.4;211.0772_3.9;212.1065_6.0;227.0814_999.0;228.0847_121.3;229.0884_10.0;237.0658_171.3;238.0687_22.8;254.1174_3.7;255.0764_713.6;256.0796_107.0;257.0822_11.4 41 83 770 770_CNP0415287 0.8070330272383338 0.7069330387697176 InChI=1S/C12H16N2O3S/c1-17-10-3-4-12-11(7-10)9(8-13-12)5-6-14-18(2,15)16/h3-4,7-8,13-14H,5-6H2,1-2H3 1572.0;1746.0;1746.0;1785.0;1946.0;1324.0;1846.0;1529.0;1729.0;1836.0;1836.0;360.0;908.0;460.0;1529.0;1573.0;622.0;1936.0;372.0;1224.0;1324.0;708.0;708.0;808.0;908.0;865.0;765.0;665.0;1574.0;348.0;908.0;1225.0;1572.0;1672.0;1946.0;908.0;1846.0;1746.0;1846.0;1746.0 2 78.0342:c1([C])[c]n[c][c]1;106.0659:[C][C]c1[c]nc([c])[c]1;108.0806:[C][C]c1[c]nc([c])[c]1;110.0594:[c]([c][c]O[C])[c]n[c];117.0571:[c]1[c][c][c]c2[c][c]nc12;118.0635:[C][C]c1[c]nc([c])c1[c];119.0601:[c]1[c]c([c]c([c])[c]1)O[C];124.0755:[c]([c]c([c])O[C])[c]n[c];128.0497:[c]1[c][c][c]c2c([C])[c]nc12;129.047:[c]1[c][c][c]c2c([C])[c]nc12;130.0649:[c]1[c][c][c]c2c([C])[c]nc12;134.0603:[c]1[c]c([c]c2[c][c]nc12)[O];140.0499:[c]1[c][c][c]c2c([C][C])[c]nc12;141.057:[c]1[c][c][c]c2c([C][C])[c]nc12;142.0531:[c]1[c][c][c]c2c([C][C])[c]nc12;145.0649:[c]1[c]c([c]c(c([C])[c])[c]1)O[C];146.06:[c]1[c]c([c]c2[c][c]nc12)O[C];156.0644:[c]1[c][c][c]c2c([C][C][N])[c]nc12;162.0525:[C]([C][c][c][n])[N]S([C])(=O)=O;163.0847:[C]([C]c1[c]n[c]c1[c][c]O[C])[N];165.1024:[C]([C]c1[c]n[c]c1[c][c]O[C])[N];168.0429:[C]([C]c1[c]n[c][c]1)[N]S([C])=O;172.0742:[c]1[c]c([c]c2c([C][C][N])[c]nc12)[O];182.0601:[C]([C]c1[c]nc([c])[c]1)[N]S([C])=O;183.0636:[C]([C]c1[c]nc([c])[c]1)[N]S([C])=O;185.0712:[C]([C]c1[c]nc([c])[c]1)[N]S([C])=O;197.0739:[C]([C]c1[c]nc([c])c1[c])[N]S([C])=O;209.0705:[c]([c])c1c([c])c([C][C][N]S([C])=O)[c]n1;210.0742:[c]([c])c1c([c])c([C][C][N]S([C])=O)[c]n1;211.0772:[c]1[c][c][c]c([c][C][C][N]S([C])(=O)=O)[c]1;212.1065:[c]([c])c1c([c])c([C][C][N]S([C])=O)[c]n1;227.0814:[c]([c])c1c([c])c([C][C][N]S([C])(=O)=O)[c]n1;228.0847:[C]([C]c1[c]n[c]c1[c][c]O[C])[N]S([C])=O;229.0884:[c][c]c([c][c][c][C][C][N]S([C])(=O)=O)O[C];237.0658:[c]1[c][c][c]c2c([C][C][N]S([C])(=O)=O)[c]nc12;238.0687:[c]1[c][c][c]c2c([C][C][N]S([C])(=O)=O)[c]nc12;254.1174:[c]1[c]c([c]c2c([C][C][N]S([C])=O)[c]nc12)O[C];255.0764:[c]1[c]c([c]c2c([C][C][N][S](=O)=O)[c]nc12)O[C];256.0796:[C]([C]c1[c]nc([c])c1[c][c]O[C])[N]S([C])(=O)=O;257.0822:[C]([C]c1[c]nc([c])c1[c][c]O[C])[N]S([C])(=O)=O 268.088163372 CNP0323872 C12H16N2O3S 78.0342:[C5H4N]+;106.0659:[C7H7N]+H+;108.0806:[C7H7N+2H]+H+;110.0594:[C6H7NO]+H+;117.0571:[C8H4N+2H]+H+;118.0635:[C8H8N]+;119.0601:[C8H6O]+H+;124.0755:[C7H8NO+H]+H+;128.0497:[C9H6N]+;129.047:[C9H6N]+H+;130.0649:[C9H6N+H]+H+;134.0603:[C8H5NO+2H]+H+;140.0499:[C10H8N-2H]+;141.057:[C10H8N-H]+;142.0531:[C10H8N]+;145.0649:[C10H9O]+;146.06:[C9H8NO]+;156.0644:[C10H10N2-2H]+;162.0525:[C5H10N2O2S]+;163.0847:[C9H11N2O]+;165.1024:[C9H11N2O+H]+H+;168.0429:[C7H10N2OS-2H]+;172.0742:[C10H10N2O-2H]+;182.0601:[C8H11N2OS-H]+;183.0636:[C8H11N2OS]+;185.0712:[C8H11N2OS+H]+H+;197.0739:[C9H12N2OS]+H+;209.0705:[C10H13N2OS]+;210.0742:[C10H13N2OS]+H+;211.0772:[C10H10NO2S+2H]+H+;212.1065:[C10H13N2OS+2H]+H+;227.0814:[C10H13N2O2S+H]+H+;228.0847:[C10H14N2O2S+H]+H+;229.0884:[C10H14NO3S]+H+;237.0658:[C11H12N2O2S]+H+;238.0687:[C11H12N2O2S+H]+H+;254.1174:[C12H16N2O2S+H]+H+;255.0764:[C11H13N2O3S+H]+H+;256.0796:[C11H15N2O3S]+H+;257.0822:[C11H15N2O3S+H]+H+ UHFFFAOYSA YUZGTTZTAFTMPQ 605.6064198234226 78.0342_3.4;106.0659_5.8;108.0806_4.2;110.0594_3.0;117.0571_14.3;118.0635_4.2;119.0601_3.4;124.0755_12.8;128.0497_67.1;129.047_6.4;130.0649_8.6;134.0603_12.8;140.0499_34.3;141.057_12.1;142.0531_9.3;145.0649_31.4;146.06_31.4;156.0644_9.3;162.0525_3.9;163.0847_5.7;165.1024_4.5;168.0429_3.8;172.0742_4.3;182.0601_40.7;183.0636_6.6;185.0712_8.6;197.0739_4.4;209.0705_206.9;210.0742_26.4;211.0772_3.9;212.1065_6.0;227.0814_999.0;228.0847_121.3;229.0884_10.0;237.0658_171.3;238.0687_22.8;254.1174_3.7;255.0764_713.6;256.0796_107.0;257.0822_11.4 40 83 770 770_CNP0323872 0.8130608702298103 0.6965583178314992 InChI=1S/C13H11F3N2O/c14-13(15,16)12(19)18-6-5-11-9(7-18)8-3-1-2-4-10(8)17-11/h1-4,17H,5-7H2 448.0;1730.0;1630.0;2141.0;1708.0;1596.0;1922.0;2067.0;2122.0;1834.0;1068.0;2034.0;1673.0;796.0;1496.0;1396.0;1629.0;1529.0;653.0;753.0;1673.0;1324.0;753.0;653.0;653.0;1380.0;753.0;1058.0;1731.0;796.0;1058.0;1968.0;1772.0;2184.0;2284.0;2242.0;2242.0;1001.0;1325.0;1291.0;1774.0;1191.0;1201.0;1091.0;1001.0;1101.0;2184.0 2 78.0342:[C]1[C][c][c][C][N]1;82.066:[C]1[C][c][c][C][N]1;91.0543:[c]([c][c][c][c][C])[c];101.038:[c]1[c][c]c([c][c])[c][c]1;103.0543:[c]1[c][c]c([c][c])[c][c]1;106.0659:[C][C]c1c([C])[c][c]n1;108.0806:[C][C]c1c([C])[c][c]n1;110.0594:[C]1[C][c][c][C]N1[C]=O;117.0571:[c]1[c][c]c2[c][c]nc2[c]1;118.0635:[C]1[C]c2c([C][N]1)[c][c]n2;119.0601:[C]1[C]c2c([C][N]1)[c][c]n2;125.0766:[C]1[C]c([c][C]N1[C]=O)[n];128.0497:[c]1[c][c]c2c([C])[c]nc2[c]1;129.047:[c]1[c][c]c2c([C])[c]nc2[c]1;130.0649:[c]1[c][c]c2c([C])[c]nc2[c]1;137.0685:[C]([C])N([C])C([C](F)F)=O;142.0531:[c]1[c][c]c2c([C])c([C])nc2[c]1;145.0649:[c]1[c][c]c2c([C][N])[c]nc2[c]1;154.0651:[c]1[c][c]c(c2[C][N][C][C][c]2)[c][c]1;155.0615:[C]([C])N([C])C(C(F)(F)F)=O;156.0644:[c]1[c][c]c2c([C][N])c([C])nc2[c]1;162.0525:[C]1[C][c][c][C]N1[C]C(F)(F)F;163.0847:[C]1[C]c2c([C]N1[C]=O)c([c])[c]n2;166.0497:[C]([C])N([C][c])C(C(F)(F)F)=O;167.0622:[C]([C])N([C][c])C(C(F)(F)F)=O;168.0429:[C]([C][c][n])[N]C(C(F)(F)F)=O;168.0625:[C]([C][c][n])[N]C(C(F)(F)F)=O;172.0742:[c]1[c][c]c2c([C][N][C]=O)[c]nc2[c]1;179.06:[C]1[C][c][c][C]N1C(C(F)(F)F)=O;181.0758:[c]1[c][c]c2c3[C]N([C][C]c3nc2[c]1)[C];182.0601:[c]1[c][c]c(c2[C]N([C][C][c]2)[C]=O)[c][c]1;182.079:[c]1[c][c]c2c3[C]N([C][C]c3nc2[c]1)[C];183.0636:[c]1[c][c]c2c([C][N][C]=O)c([C])nc2[c]1;184.1119:[c]1[c][c]c2c3[C]N([C][C]c3nc2[c]1)[C];185.0712:[c]1[c][c]c2c([C][N][C]=O)c([C])nc2[c]1;187.0862:[c]1[c][c]c2c([C][N][C]=O)c([C])nc2[c]1;191.0612:[C]([C])N([C][c][c][c])C(C(F)(F)F)=O;201.1012:[c]1[c][c]c2c3[C]N([C][C]c3nc2[c]1)[C]=O;211.0772:[C]1[C]c2c([C]N1C([C](F)F)=O)c([c])[c]n2;227.0814:[c]1[c][c]c2c([C][N][C]C(F)(F)F)[c]nc2[c]1;228.0847:[c]([c])c1[c]c2[C]N([C][C]c2n1)[C]C(F)(F)F;229.0884:[c]1[c][c]c2c3[C]N([C][C]c3nc2[c]1)C([C]F)=O;237.0658:[c]1[c][c]c2c([C][N][C]C(F)(F)F)c([C])nc2[c]1;238.0687:[c]1[c][c]c2c([C][N][C]C(F)(F)F)c([C])nc2[c]1;255.0764:[c]1[c][c]c2c([C][N]C(C(F)(F)F)=O)c([C])nc2[c]1;256.0796:[c]1[c][c]c2c([C][N]C(C(F)(F)F)=O)c([C])nc2[c]1;257.0822:[c]([c])c1c([c])c2[C]N([C][C]c2n1)C(C(F)(F)F)=O 268.082347632 CNP0366981 C13H11F3N2O 78.0342:[C5H6N-2H]+;82.066:[C5H6N+H]+H+;91.0543:[C7H6]+H+;101.038:[C8H4]+H+;103.0543:[C8H4+2H]+H+;106.0659:[C7H7N]+H+;108.0806:[C7H7N+2H]+H+;110.0594:[C6H6NO+H]+H+;117.0571:[C8H5N+H]+H+;118.0635:[C7H7N2-H]+;119.0601:[C7H7N2]+;125.0766:[C6H7N2O+H]+H+;128.0497:[C9H7N-H]+;129.047:[C9H7N]+;130.0649:[C9H7N]+H+;137.0685:[C5H6F2NO+2H]+H+;142.0531:[C10H9N-H]+;145.0649:[C9H7N2+H]+H+;154.0651:[C11H10N-2H]+;155.0615:[C5H6F3NO+H]+H+;156.0644:[C10H9N2-H]+;162.0525:[C7H6F3N]+H+;163.0847:[C9H8N2O+2H]+H+;166.0497:[C6H6F3NO]+H+;167.0622:[C6H6F3NO+H]+H+;168.0429:[C5H5F3N2O+H]+H+;168.0625:[C5H5F3N2O+H]+H+;172.0742:[C10H7N2O]+H+;179.06:[C7H6F3NO+H]+H+;181.0758:[C12H11N2-2H]+;182.0601:[C12H10NO-2H]+;182.079:[C12H11N2-H]+;183.0636:[C11H9N2O-2H]+;184.1119:[C12H11N2]+H+;185.0712:[C11H9N2O]+;187.0862:[C11H9N2O+H]+H+;191.0612:[C8H7F3NO]+H+;201.1012:[C12H11N2O+H]+H+;211.0772:[C10H8F2N2O]+H+;227.0814:[C11H7F3N2+2H]+H+;228.0847:[C11H9F3N2+H]+H+;229.0884:[C13H11FN2O-H]+;237.0658:[C12H9F3N2-H]+;238.0687:[C12H9F3N2]+;255.0764:[C12H9F3N2O]+H+;256.0796:[C12H9F3N2O+H]+H+;257.0822:[C12H10F3N2O+H]+H+ UHFFFAOYSA RLCXDXCCNYCGRZ 596.718735616449 78.0342_3.4;82.066_2.9;91.0543_45.7;101.038_3.3;103.0543_4.9;106.0659_5.8;108.0806_4.2;110.0594_3.0;117.0571_14.3;118.0635_4.2;119.0601_3.4;125.0766_3.0;128.0497_67.1;129.047_6.4;130.0649_8.6;137.0685_2.9;142.0531_9.3;145.0649_31.4;154.0651_485.2;155.0615_157.0;156.0644_9.3;162.0525_3.9;163.0847_5.7;166.0497_3.6;167.0622_10.7;168.0429_3.8;168.0625_3.2;172.0742_4.3;179.06_52.1;181.0758_592.3;182.0601_40.7;182.079_66.4;183.0636_6.6;184.1119_3.9;185.0712_8.6;187.0862_3.6;191.0612_10.7;201.1012_9.3;211.0772_3.9;227.0814_999.0;228.0847_121.3;229.0884_10.0;237.0658_171.3;238.0687_22.8;255.0764_713.6;256.0796_107.0;257.0822_11.4 47 83 770 770_CNP0366981 0.8116406023661343 0.6934885002609389 InChI=1S/C15H12N2O3/c1-20-11-5-2-9(3-6-11)14-16-13-7-4-10(18)8-12(13)15(19)17-14/h2-8,18H,1H3,(H,16,17,19) 1834.0;2077.0;1013.0;1113.0;1213.0;1877.0;961.0;1213.0;1977.0;2034.0;360.0;460.0;1070.0;918.0;843.0;2342.0;460.0;1224.0;2034.0;1324.0;610.0;1934.0;1396.0;1977.0;2077.0;2385.0;348.0;1596.0;1213.0;1584.0;1877.0;1784.0;1584.0;1684.0;1877.0;1977.0;1521.0 2 78.0342:[c][c]c([c])-[c][n];110.0594:[c]([c][c]-[c][n])[c]O[C];118.0635:[c]1[c]c([c][c][c]1)-c([n])[n];119.0601:[c]1[c]c([c][c]c1O[C])-[c];124.0755:[c]([c][c]-[c][n])c([c])O[C];125.0766:[c]([c][c]-c([n])[n])[c]O[C];134.0603:[c]1[c]c([c][c]c1O[C])-[c][n];137.0685:[c]([c][c]-c([n])[n])c([c])O[C];146.06:[c]1[c]c([c][c]c1O[C])-[c]n[c];152.0495:[c]([c][c]-c([n])nc=O)[c]O[C];153.0566:[c]([c][c]-c([n])nc=O)[c]O[C];155.0369:[c]1[c]c([c][c]c1n[c]-c([c])[c])[O];162.0525:[c]1[c]c([c]c2c1n[c]nc2=O)[O];163.0847:[c]1[c]c([c][c]c1O[C])-c([n])n[c];164.0483:[c]1[c]c([c][c]c1[O])-c([n])nc=O;168.0429:[c]1[c][c][c]c2c1nc(-[c][c])nc2=O;172.0742:[c]1[c]c([c][c]c1nc(-c([c])[c])[n])[O];179.0213:[c]1[c][c][c]c2c1nc(-c([c])[c])nc2=O;182.0601:[c]1[c][c][c]c2c1nc(-c([c])[c])nc2=O;183.0636:[c]1[c][c][c]c2c1nc(-c([c])[c])nc2=O;185.0712:[c][c]c([c])-c(nc1[c][c]c([c][c]1)[O])[n];187.0862:[c]1[c]c([c][c]c1O[C])-c(nc([c])[c])[n];197.0739:[c]1[c]c([c][c][c]1)-[c]nc2[c][c]c([c][c]2)[O];201.1012:[c]1[c]c([c][c]c1O[C])-c(nc([c])[c][c])[n];209.0705:[c]1[c]c([c][c][c]1)-c(nc2[c][c]c([c][c]2)[O])[n];210.0742:[c]1[c]c([c][c][c]1)-c(nc2[c][c]c([c][c]2)[O])[n];211.0772:[c]1[c]c([c][c][c]1)-c(nc2[c][c]c([c][c]2)[O])[n];212.1065:[c]1[c]c([c][c]c1O[C])-c(nc([c][c])[c][c])[n];227.0814:[c]1[c]c([c][c]c1O[C])-[c]nc2[c][c]c([c][c]2)[O];228.0847:[c]1[c]c([c][c]c1[O])-c(nc2[c][c]c([c][c]2)[O])[n];229.0884:[c]([c][c]-c(nc1[c][c]c([c][c]1)[O])[n])c([c])O[C];237.0658:[c]1[c]c([c][c][c]1)-c2nc3[c][c]c([c]c3c(n2)=O)[O];238.0687:[c]1[c]c([c][c][c]1)-c2nc3[c][c]c([c]c3c(n2)=O)[O];254.1174:[c]1[c]c([c][c]c1O[C])-c2nc3[c][c]c([c]c3[c]n2)[O];255.0764:[c]1[c]c([c][c]c1[O])-c2nc3[c][c]c([c]c3c(n2)=O)[O];256.0796:[c]([c][c]-c1nc2[c][c]c([c]c2c(n1)=O)[O])c([c])O[C];257.0822:[c]([c][c]-c1nc2[c][c]c([c]c2c(n1)=O)[O])c([c])O[C] 268.084792244 CNP0394265 C15H12N2O3 78.0342:[C5H3N]+H+;110.0594:[C6H5NO+2H]+H+;118.0635:[C7H4N2+H]+H+;119.0601:[C8H7O]+;124.0755:[C7H7NO+2H]+H+;125.0766:[C6H6N2O+2H]+H+;134.0603:[C8H7NO]+H+;137.0685:[C7H7N2O+H]+H+;146.06:[C9H7NO]+H+;152.0495:[C7H6N2O2+H]+H+;153.0566:[C7H6N2O2+2H]+H+;155.0369:[C10H7NO-2H]+;162.0525:[C8H5N2O2]+H+;163.0847:[C9H8N2O+2H]+H+;164.0483:[C8H5N2O2+2H]+H+;168.0429:[C10H4N2O]+;172.0742:[C10H7N2O]+H+;179.0213:[C11H5N2O-2H]+;182.0601:[C11H5N2O]+H+;183.0636:[C11H5N2O+H]+H+;185.0712:[C11H8N2O]+H+;187.0862:[C11H9N2O+H]+H+;197.0739:[C13H8NO+2H]+H+;201.1012:[C12H10N2O+2H]+H+;209.0705:[C13H8N2O]+H+;210.0742:[C13H8N2O+H]+H+;211.0772:[C13H8N2O+2H]+H+;212.1065:[C13H11N2O]+H+;227.0814:[C14H12NO2]+H+;228.0847:[C13H9N2O2+2H]+H+;229.0884:[C13H11N2O2+H]+H+;237.0658:[C14H8N2O2]+H+;238.0687:[C14H8N2O2+H]+H+;254.1174:[C15H12N2O2+H]+H+;255.0764:[C14H9N2O3+H]+H+;256.0796:[C14H11N2O3]+H+;257.0822:[C14H11N2O3+H]+H+ UHFFFAOYSA PYTKVJUHKQYRLA 594.0889232771452 78.0342_3.4;110.0594_3.0;118.0635_4.2;119.0601_3.4;124.0755_12.8;125.0766_3.0;134.0603_12.8;137.0685_2.9;146.06_31.4;152.0495_3.2;153.0566_32.8;155.0369_2.9;162.0525_3.9;163.0847_5.7;164.0483_10.7;168.0429_3.8;172.0742_4.3;179.0213_3.2;182.0601_40.7;183.0636_6.6;185.0712_8.6;187.0862_3.6;197.0739_4.4;201.1012_9.3;209.0705_206.9;210.0742_26.4;211.0772_3.9;212.1065_6.0;227.0814_999.0;228.0847_121.3;229.0884_10.0;237.0658_171.3;238.0687_22.8;254.1174_3.7;255.0764_713.6;256.0796_107.0;257.0822_11.4 37 83 770 770_CNP0394265 0.8276063348625466 0.676967806442054 InChI=1S/C15H12N2O3/c1-9-6-15(18)20-14-7-10(2-3-11(9)14)19-13-4-5-17-8-12(13)16/h2-8H,16H2,1H3 665.0;2132.0;1056.0;1786.0;1056.0;1932.0;972.0;972.0;972.0;1784.0;1432.0;972.0;1332.0;1072.0;2649.0;1025.0;1068.0;1332.0;820.0;448.0;960.0;1060.0;2450.0;1532.0;1180.0;1180.0;1729.0;1784.0;2032.0;1932.0;2196.0;1420.0;1520.0;1013.0;1932.0;2132.0;808.0;708.0;2144.0;2384.0;1320.0 2 78.0342:[c]1[c][c][c][c]n1;82.066:[c][c][c]c([c])[N];91.0543:c([C])([c])c([c])[c][c];99.0439:c([c]n[c])([c][O])[N];101.038:[c]1[c][c][c][c]c1[c][C];103.0543:[c]1[c][c][c][c]c1[c][C];110.0594:[c][c]c([c][N])O[c][c];119.0601:[c]1[c]c([c][c]c1[c][C])[O];134.0603:[c][c]c(c([c])[N])Oc([c])[c];137.0685:[c]1[c]c([c]c(c1[c][C])o)[O];142.0531:[c]1[c][c][c][c]c1c([C])[c]c=O;145.0649:[c]1[c][c][c][c]c1c([C])[c]c=O;146.06:[c][c]c([c])Oc1[c][c]n[c][c]1;152.0495:c1([C])[c]c(=O)oc([c][c][O])[c]1;155.0369:[c]1[c]c([c][c]c1c([C])[c])O[c][c];156.0644:[c]1[c]c([c][c]c1c([C])[c])O[c][c];162.0525:[c]1[c]c(c([c]n1)[N])O[c][c][c]o;164.0483:[c]1[c]c([c]c(c1[c][C])oc=O)[O];165.0532:[c]1[c]c([c]c(c1[c][C])oc=O)[O];168.0429:[c]1[c]c([c][c][c]1)Oc2[c][c]n[c][c]2;172.0742:[c]1[c]c(c([c]n1)[N])O[c][c][c][c][c];182.0601:[c]1[c]c([c][c]c1c([C])[c])Oc([c])[c][N];183.0636:[c]1[c]c([c][c][c]1)Oc2[c][c]n[c]c2[N];185.0712:[c]1[c]c([c][c][c]1)Oc2[c][c]n[c]c2[N];187.0862:[c]1[c]c([c][c]c1c([C])[c]c=O)O[c][c];191.0612:[c]1[c]c([c]c([c]1)oc([c])=O)O[c][c][N];197.0739:[c]1[c]c([c][c]c1[c])Oc2[c][c]n[c]c2[N];201.1012:[c]1[c]c(c([c]n1)[N])O[c][c][c][c]c([C])[c];209.0705:[c]1[c]c([c][c]c1[c][c])Oc2[c][c]n[c]c2[N];210.0742:[c]1[c]c([c][c]c1[c][c])Oc2[c][c]n[c]c2[N];211.0772:[c]1[c]c([c][c]c1[c][C])Oc2[c][c]n[c]c2[N];212.1065:[c]1[c]c([c][c]c1[c][C])Oc2[c][c]n[c]c2[N];227.0814:[c]1[c]c([c]c(c1[c][C])o)Oc2[c][c]n[c]c2[N];228.0847:[c]1[c]c([c]c(c1[c][C])o)Oc2[c][c]n[c]c2[N];229.0884:[c]1[c]c([c]c(c1[c][C])o)Oc2[c][c]n[c]c2[N];237.0658:[c]1[c]c([c][c]c1c([C])[c]c=O)Oc2[c][c]n[c][c]2;238.0687:[c]1[c]c([c][c]c1[c][c]c=O)Oc2[c][c]n[c]c2[N];254.1174:[c]1[c]c([c][c]c1c([C])[c]c=O)Oc2[c][c]n[c]c2[N];255.0764:[c]1[c]c([c]c2c1[c][c]c(=O)o2)Oc3[c][c]n[c]c3[N];256.0796:[c]1[c]c([c]c(c1[c][C])oc=O)Oc2[c][c]n[c]c2[N];257.0822:[c]1[c]c([c]c(c1[c][C])oc=O)Oc2[c][c]n[c]c2[N] 268.084792244 CNP0251702 C15H12N2O3 78.0342:[C5H3N]+H+;82.066:[C5H5N+2H]+H+;91.0543:[C7H6]+H+;99.0439:[C4H4N2O+2H]+H+;101.038:[C8H6-H]+;103.0543:[C8H6]+H+;110.0594:[C6H5NO+2H]+H+;119.0601:[C8H6O]+H+;134.0603:[C8H7NO]+H+;137.0685:[C8H6O2+2H]+H+;142.0531:[C10H7O-H]+;145.0649:[C10H7O+H]+H+;146.06:[C9H5NO+2H]+H+;152.0495:[C8H5O3+2H]+H+;155.0369:[C11H8O-H]+;156.0644:[C11H8O]+;162.0525:[C8H6N2O2]+;164.0483:[C9H6O3+H]+H+;165.0532:[C9H6O3+2H]+H+;168.0429:[C11H5NO]+H+;172.0742:[C10H7N2O]+H+;182.0601:[C12H10NO-2H]+;183.0636:[C11H8N2O-H]+;185.0712:[C11H8N2O]+H+;187.0862:[C12H8O2+2H]+H+;191.0612:[C10H6NO3+2H]+H+;197.0739:[C12H8N2O]+H+;201.1012:[C12H10N2O+2H]+H+;209.0705:[C13H9N2O]+;210.0742:[C13H9N2O]+H+;211.0772:[C13H11N2O]+;212.1065:[C13H11N2O]+H+;227.0814:[C13H11N2O2]+;228.0847:[C13H11N2O2]+H+;229.0884:[C13H11N2O2+H]+H+;237.0658:[C15H10NO2]+H+;238.0687:[C14H9N2O2]+H+;254.1174:[C15H12N2O2+H]+H+;255.0764:[C14H9N2O3+H]+H+;256.0796:[C14H11N2O3]+H+;257.0822:[C14H11N2O3+H]+H+ UHFFFAOYSA CYJUPUCLMNVWAJ 579.9361850573193 78.0342_3.4;82.066_2.9;91.0543_45.7;99.0439_2.9;101.038_3.3;103.0543_4.9;110.0594_3.0;119.0601_3.4;134.0603_12.8;137.0685_2.9;142.0531_9.3;145.0649_31.4;146.06_31.4;152.0495_3.2;155.0369_2.9;156.0644_9.3;162.0525_3.9;164.0483_10.7;165.0532_3.6;168.0429_3.8;172.0742_4.3;182.0601_40.7;183.0636_6.6;185.0712_8.6;187.0862_3.6;191.0612_10.7;197.0739_4.4;201.1012_9.3;209.0705_206.9;210.0742_26.4;211.0772_3.9;212.1065_6.0;227.0814_999.0;228.0847_121.3;229.0884_10.0;237.0658_171.3;238.0687_22.8;254.1174_3.7;255.0764_713.6;256.0796_107.0;257.0822_11.4 41 83 770 770_CNP0251702 0.7885793742468286 0.6657462472472511 InChI=1S/C10H12N4O5/c15-2-5-6(16)7(17)10(19-5)14-8-4(1-13-14)9(18)12-3-11-8/h1,3,5-7,10,15-17H,2H2,(H,11,12,18) 696.0;796.0;1686.0;2145.0;1325.0;1922.0;1226.0;2022.0;808.0;1326.0;348.0;765.0;448.0;865.0;1125.0;1022.0;1122.0;1325.0;1382.0;305.0;1686.0;1786.0;1685.0;1585.0;1226.0;808.0;1573.0;1573.0;1773.0;708.0;808.0;1573.0;1685.0;1673.0;2121.0;2447.0;1068.0;1773.0 2 101.038:[C]([C][O])O[C]n[n];103.0543:[C]([C][O])O[C]n[n];106.0659:[C]([C][O])[C]([C][O])[O];117.0571:[C]1([C])[C]([C]([C]O1)[O])[O];118.0635:[C]1([C])[C]([C]([C]O1)[O])[O];119.0601:[C]([C][O])[C]([C]([C])[O])[O];129.047:[C]1([C])[C]([C]([C]([n])O1)[O])[O];134.0603:[C]1([C][O])[C]([C]([C]O1)[O])[O];145.0649:[C]1([C])[C]([C]([C](n[n])O1)[O])[O];146.06:[C]1([C])[C]([C]([C](n[n])O1)[O])[O];155.0369:[C]1([C])[C]([C]([C](nn[c])O1)[O])[O];156.0644:[C]1([C])[C]([C]([C](nn[c])O1)[O])[O];162.0525:[C]1([C][O])[C]([C]([C](n[n])O1)[O])[O];166.0497:c12[c]nn(c1n[c]nc2[O])[C][O];168.0429:[c]1[c]nn([c]1)[C]2[C]([C]([C]O2)[O])[O];168.0625:[c]1[c]nn([c]1)[C]2[C]([C]([C]O2)[O])[O];179.0213:[c]1[c]nn(c1[n])[C]2[C]([C]([C]O2)[O])[O];179.06:c12[c]nn(c1n[c]nc2[O])[C][C][O];180.0676:c12[c]nn(c1n[c]nc2[O])[C][C][O];182.0601:[c]1[c]nn(c1[n])[C]2[C]([C]([C]O2)[O])[O];182.079:[c]1[c]nn([c]1)[C]2[C]([C]([C]([C])O2)[O])[O];183.0636:[c]1[c]nn(c1[n])[C]2[C]([C]([C]O2)[O])[O];185.0712:[c]1[c]nn(c1[n])[C]([C][O])O[C][C][O];187.0862:[c]([c])[c]n[C]1[C]([C]([C]([C][O])O1)[O])[O];191.0612:c12[c]nn(c1n[c]nc2[O])[C][C]([C])[O];197.0739:[c]1[c]nn(c1n[c])[C]2[C]([C]([C]O2)[O])[O];209.0705:c12[c]nn(c1n[c]nc2[O])[C]O[C][C][O];210.0742:c12[c]nn(c1n[c]nc2[O])[C]O[C][C][O];211.0772:c1([c]nn([c]1)[C]2[C]([C]([C]([C])O2)[O])[O])[c][O];212.1065:[c]1[c]nn(c1n[c])[C][C]([C]([C][C][O])[O])[O];227.0814:[c]1[c]nn(c1n[c])[C]2[C]([C]([C]([C][O])O2)[O])[O];228.0847:c1([c]nn([c]1)[C]2[C]([C]([C]([C][O])O2)[O])[O])[c][O];229.0884:c1([c]nn([c]1)[C]2[C]([C]([C]([C][O])O2)[O])[O])[c][O];237.0658:c12[c]nn(c1n[c]nc2[O])[C]3[C]([C]([C]O3)[O])[O];238.0687:c12[c]nn(c1n[c]nc2[O])[C]3[C]([C]([C]O3)[O])[O];255.0764:c1([c])c(n[c]nc1[O])n[C]2[C]([C]([C]([C][O])O2)[O])[O];256.0796:c1([c])c(n[c]nc1[O])n[C]2[C]([C]([C]([C][O])O2)[O])[O];257.0822:[C]1([C][O])[C]([C]([C](n(c2[c]c(n[c]n2)[O])[n])O1)[O])[O] 268.08076948400003 CNP0236254 C10H12N4O5 101.038:[C3H5N2O2]+;103.0543:[C3H5N2O2+H]+H+;106.0659:[C4H8O3+H]+H+;117.0571:[C5H7O3+H]+H+;118.0635:[C5H7O3+2H]+H+;119.0601:[C5H9O3+H]+H+;129.047:[C5H7NO3]+;134.0603:[C5H9O4]+H+;145.0649:[C5H7N2O3+H]+H+;146.06:[C5H7N2O3+2H]+H+;155.0369:[C6H8N2O3-H]+;156.0644:[C6H8N2O3]+;162.0525:[C5H9N2O4]+H+;166.0497:[C6H4N4O2+H]+H+;168.0429:[C7H7N2O3]+H+;168.0625:[C7H7N2O3]+H+;179.0213:[C7H7N3O3-2H]+;179.06:[C7H6N4O2]+H+;180.0676:[C7H6N4O2+H]+H+;182.0601:[C7H7N3O3]+H+;182.079:[C8H8N2O3+H]+H+;183.0636:[C7H7N3O3+H]+H+;185.0712:[C7H8N3O3+2H]+H+;187.0862:[C8H10NO4+2H]+H+;191.0612:[C8H6N4O2]+H+;197.0739:[C8H8N3O3+2H]+H+;209.0705:[C8H8N4O3]+H+;210.0742:[C8H8N4O3+H]+H+;211.0772:[C9H9N2O4+H]+H+;212.1065:[C9H11N3O3+2H]+H+;227.0814:[C9H11N3O4+H]+H+;228.0847:[C9H11N2O5]+H+;229.0884:[C9H11N2O5+H]+H+;237.0658:[C9H8N4O4]+H+;238.0687:[C9H8N4O4+H]+H+;255.0764:[C10H12N3O5]+H+;256.0796:[C10H12N3O5+H]+H+;257.0822:[C9H11N4O5+H]+H+ UHFFFAOYSA KFQUAMTWOJHPEJ 570.3230422048816 101.038_3.3;103.0543_4.9;106.0659_5.8;117.0571_14.3;118.0635_4.2;119.0601_3.4;129.047_6.4;134.0603_12.8;145.0649_31.4;146.06_31.4;155.0369_2.9;156.0644_9.3;162.0525_3.9;166.0497_3.6;168.0429_3.8;168.0625_3.2;179.0213_3.2;179.06_52.1;180.0676_30.7;182.0601_40.7;182.079_66.4;183.0636_6.6;185.0712_8.6;187.0862_3.6;191.0612_10.7;197.0739_4.4;209.0705_206.9;210.0742_26.4;211.0772_3.9;212.1065_6.0;227.0814_999.0;228.0847_121.3;229.0884_10.0;237.0658_171.3;238.0687_22.8;255.0764_713.6;256.0796_107.0;257.0822_11.4 38 83 770 770_CNP0236254 0.7765627133108265 0.6650737089770075 InChI=1S/C12H16N2O3S/c15-8-14-11(7-18)12(17)13-6-5-9-1-3-10(16)4-2-9/h1-4,8,11,16,18H,5-7H2,(H,13,17)(H,14,15) 2037.0;1937.0;1584.0;808.0;1684.0;1529.0;1729.0;2037.0;1696.0;1224.0;653.0;1324.0;665.0;1837.0;1937.0;1572.0;613.0;777.0;613.0;1073.0;1672.0;1224.0;1224.0;1772.0;1324.0;720.0;620.0;620.0;720.0;713.0;820.0;720.0;1629.0;708.0;1672.0;1572.0;1496.0;908.0;348.0;1772.0;1629.0;1729.0;1529.0;1529.0;1784.0;1161.0;1496.0;1684.0 2 78.0342:[C]([C]c([c])[c])[N];82.066:[C]([C]c([c])[c])[N];91.0543:[c]1[c]c([c][c][c]1)[C];95.0855:[c][c]c([c][c])[C][C];96.0809:[c][c]c([c])[C][C][N];101.038:C([C]N=[C][O])(=[N])[O];103.0543:[c]1[c]c([c][c][c]1)[C][C];106.0659:[c][c]c([c][c])[C][C][N];108.0806:[c][c]c([c][c])[C][C][N];110.0594:[C]([C]c([c])[c])N=[C][O];117.0571:[C]([C])(C(=[N])[O])N=[C][O];118.0635:[c]1[c]c([c][c][c]1)[C][C][N];124.0755:[c][c]c([c])[C][C]N=[C][O];125.0766:[c][c]c([c])[C][C]N=[C][O];127.0546:[C]([C])(C(=N[C])[O])N=[C][O];128.0497:[C]([C])(C(=N[C])[O])N=[C][O];129.0693:[C]([C])(C(=N[C])[O])N=[C][O];130.0649:[C]([C])(C(=N[C])[O])N=[C][O];134.0603:[c]1[c]c([c][c]c1[O])[C][C][N];140.0499:[C]([C])N=C([C]([C])N=[C][O])[O];141.057:[C]([C])N=C([C]([C])N=[C][O])[O];145.0649:[C]([C][c])N=C([C][C][S])[O];146.06:[c]1[c]c([c][c][c]1)[C][C]N=[C][O];152.0495:[C]([C][c][c])N=C([C]N=[C][O])[O];153.0566:[C]([C][c][c])N=C([C]N=[C][O])[O];154.0651:[C]([C][c])N=C([C]([C])N=[C][O])[O];155.0369:[C]([C])N=C([C]([C][S])N=[C])[O];162.0525:[C]([C][S])(C(=N[C])[O])N=[C][O];164.0483:[C]([C]c([c])[c])N=C([C]N=[C][O])[O];168.0429:[C]([C]c([c])[c])N=C([C][C][S])[O];172.0742:[C]([C]c([c])[c])N=C([C][C][S])[O];182.0601:[c][c]c([c])[C][C]N=C([C][C][S])[O];183.0636:[c][c]c([c])[C][C]N=C([C][C][S])[O];185.0712:[C]([C][c][c])N=C([C]([C][S])N=[C])[O];193.0964:[c]1[c]c([c][c]c1[O])[C][C]N=C([C][N])[O];194.0993:[c][c]c([c])[C][C]N=C([C]([C])N=[C][O])[O];197.0739:[C]([C]c([c])[c])N=C([C]([C][S])N=[C])[O];209.0705:[c][c]c([c])[C][C]N=C([C]([C][S])N=[C])[O];210.0742:[c][c]c([c])[C][C]N=C([C]([C][S])N=[C])[O];211.0772:[c]([c][c][C][C]N=C([C][C][S])[O])c([c])[O];212.1065:[c]([c][c][C][C]N=C([C]([C])N=[C][O])[O])[c][O];227.0814:[c][c]c([c])[C][C]N=C([C]([C][S])N=[C][O])[O];228.0847:[c][c]c([c])[C][C]N=C([C]([C][S])N=[C][O])[O];237.0658:[c]1[c]c([c][c]c1[O])[C][C]N=C([C]([C][S])[N])[O];238.0687:[c]1[c]c([c][c]c1[O])[C][C]N=C([C]([C][S])[N])[O];255.0764:[c]([c][c][C][C]N=C([C]([C][S])N=[C][O])[O])c([c])[O];256.0796:[c]([c][c][C][C]N=C([C]([C][S])N=[C][O])[O])c([c])[O];257.0822:[c]([c][c][C][C]N=C([C]([C][S])N=[C][O])[O])c([c])[O] 268.088163372 CNP0237906 C12H16N2O3S 78.0342:[C5H6N-2H]+;82.066:[C5H6N+H]+H+;91.0543:[C7H5+H]+H+;95.0855:[C7H8+2H]+H+;96.0809:[C6H7N+2H]+H+;101.038:[C3H4N2O2]+H+;103.0543:[C8H7]+;106.0659:[C7H8N]+;108.0806:[C7H8N+H]+H+;110.0594:[C6H7NO]+H+;117.0571:[C4H6N2O2+2H]+H+;118.0635:[C8H6N+H]+H+;124.0755:[C7H8NO+H]+H+;125.0766:[C7H8NO+2H]+H+;127.0546:[C5H8N2O2-H]+;128.0497:[C5H8N2O2]+;129.0693:[C5H8N2O2]+H+;130.0649:[C5H8N2O2+H]+H+;134.0603:[C8H9NO-H]+;140.0499:[C6H10N2O2-2H]+;141.057:[C6H10N2O2-H]+;145.0649:[C6H9NOS+H]+H+;146.06:[C9H8NO]+;152.0495:[C7H9N2O2-H]+;153.0566:[C7H9N2O2]+;154.0651:[C7H10N2O2]+;155.0369:[C6H9N2OS-2H]+;162.0525:[C5H9N2O2S]+H+;164.0483:[C8H10N2O2-2H]+;168.0429:[C8H11NOS-H]+;172.0742:[C8H11NOS+2H]+H+;182.0601:[C9H12NOS]+;183.0636:[C9H12NOS]+H+;185.0712:[C8H10N2OS+2H]+H+;193.0964:[C10H10N2O2+2H]+H+;194.0993:[C10H13N2O2]+H+;197.0739:[C9H11N2OS+H]+H+;209.0705:[C10H12N2OS]+H+;210.0742:[C10H12N2OS+H]+H+;211.0772:[C10H13NO2S]+;212.1065:[C10H13N2O3+2H]+H+;227.0814:[C10H14N2O2S]+H+;228.0847:[C10H14N2O2S+H]+H+;237.0658:[C11H13N2O2S]+;238.0687:[C11H13N2O2S]+H+;255.0764:[C11H15N2O3S]+;256.0796:[C11H15N2O3S]+H+;257.0822:[C11H15N2O3S+H]+H+ UHFFFAOYSA VITOBOGNFUEKJT 569.7469006586535 78.0342_3.4;82.066_2.9;91.0543_45.7;95.0855_5.1;96.0809_28.5;101.038_3.3;103.0543_4.9;106.0659_5.8;108.0806_4.2;110.0594_3.0;117.0571_14.3;118.0635_4.2;124.0755_12.8;125.0766_3.0;127.0546_27.8;128.0497_67.1;129.0693_15.0;130.0649_8.6;134.0603_12.8;140.0499_34.3;141.057_12.1;145.0649_31.4;146.06_31.4;152.0495_3.2;153.0566_32.8;154.0651_485.2;155.0369_2.9;162.0525_3.9;164.0483_10.7;168.0429_3.8;172.0742_4.3;182.0601_40.7;183.0636_6.6;185.0712_8.6;193.0964_43.5;194.0993_5.2;197.0739_4.4;209.0705_206.9;210.0742_26.4;211.0772_3.9;212.1065_6.0;227.0814_999.0;228.0847_121.3;237.0658_171.3;238.0687_22.8;255.0764_713.6;256.0796_107.0;257.0822_11.4 48 83 770 770_CNP0237906 0.7732298564851889 0.6640939059716997 InChI=1S/C12H16N2O3S/c13-9(7-18)11(15)14-10(12(16)17)6-8-4-2-1-3-5-8/h1-5,9-10,18H,6-7,13H2,(H,14,15)(H,16,17) 448.0;1572.0;348.0;1572.0;1672.0;1696.0;1784.0;1629.0;2037.0;753.0;2067.0;2167.0;1061.0;1584.0;961.0;1584.0;843.0;1224.0;1224.0;1324.0;2037.0;1672.0;896.0;1529.0;1672.0;620.0;696.0;405.0;1672.0;1672.0;820.0;713.0;1672.0;1572.0;1572.0;1672.0;1672.0;1596.0;448.0;1572.0;1672.0;1572.0;1572.0;1572.0;1672.0;348.0;1572.0 2 78.0342:[C]([C][S])[N];91.0543:[c]1[c][c][c]c([c]1)[C];99.0439:[c]([c])[C][C]C(=O)[O];101.038:[c][C][C](C(=O)[O])[N];103.0543:[c]1[c][c][c]c([c]1)[C][C];117.0571:[c]1[c][c][c]c([c]1)[C][C][N];118.0635:[c]1[c][c][c]c([c]1)[C][C][N];127.0546:[c]([c])[c][C][C](C(=O)[O])[N];129.047:[c][C][C](C(=O)[O])N=[C][O];134.0603:[C]([C][S])(C(=N[C])[O])[N];137.0685:[c]([c])c([c][c])[C][C]C(=O)[O];142.0531:[c]([c])[C][C](C(=O)[O])N=[C][O];145.0649:[C]([C])(C(=N[C]C(=O)[O])[O])[N];146.06:[C]([C][S])(C(=N[C][C])[O])[N];151.0863:[c]1[c][c][c]c([c]1)[C][C]C(=O)[O];155.0369:[c][C][C](C(=O)[O])N=C([C][N])[O];155.0615:[c]([c])[c][C][C](C(=O)[O])N=[C][O];156.0644:[C]([C])(C(=N[C]([C])C(=O)[O])[O])[N];162.0525:[c]1[c][c][c]c([c]1)[C][C](C(=O)[O])[N];165.0532:[c]([c])c([c])[C][C](C(=O)[O])N=[C][O];166.0497:[c]([c])c([c])[C][C](C(=O)[O])N=[C][O];167.0622:[c]([c])c([c])[C][C](C(=O)[O])N=[C][O];168.0429:[c]([c])[C][C](C(=O)[O])N=C([C][N])[O];168.0625:[c]([c])c([c])[C][C](C(=O)[O])N=[C][O];172.0742:[c][C][C](C(=O)[O])N=C([C]([C])[N])[O];179.06:[C]([C][S])(C(=N[C]C(=O)[O])[O])[N];180.0676:[c]([c])c([c][c])[C][C](C(=O)[O])N=[C][O];181.0758:[c]([c])c([c][c])[C][C](C(=O)[O])N=[C][O];182.0601:[c]([c])[c][C][C](C(=O)[O])N=C([C][N])[O];182.079:[c]([c])[c][C][C](C(=O)[O])N=C([C][N])[O];183.0636:[c]([c])[c][C][C]N=C([C]([C][S])[N])[O];185.0712:[c]([c])[c][C][C]N=C([C]([C][S])[N])[O];191.0612:[C]([C][S])(C(=N[C]([C])C(=O)[O])[O])[N];197.0739:[c]([c])c([c])[C][C]N=C([C]([C][S])[N])[O];209.0705:[c]([c])c([c][c])[C][C]N=C([C]([C][S])[N])[O];210.0742:[c]([c])c([c][c])[C][C]N=C([C]([C][S])[N])[O];211.0772:[c]([c])c([c][c])[C][C]N=C([C]([C][S])[N])[O];212.1065:[c]([c])c([c])[C][C](C(=O)[O])N=C([C]([C])[N])[O];227.0814:[c]([c])c([c])[C][C](C(=O)[O])N=[C][C]([C][S])[N];228.0847:[c]([c])c([c])[C][C]([C][O])N=C([C]([C][S])[N])[O];229.0884:[c]([c])c([c])[C][C]([C][O])N=C([C]([C][S])[N])[O];237.0658:[c]([c])c([c][c])[C][C](C(=O)[O])N=[C][C]([C][S])[N];238.0687:[c]([c])c([c][c])[C][C](C(=O)[O])N=[C][C]([C][S])[N];254.1174:[c]1[c][c][c]c([c]1)[C][C]([C][O])N=C([C]([C][S])[N])[O];255.0764:[c]([c])c([c][c])[C][C](C(=O)[O])N=C([C]([C][S])[N])[O];256.0796:[c]([c])c([c][c])[C][C](C(=O)[O])N=C([C]([C][S])[N])[O];257.0822:[c]([c])c([c][c])[C][C](C(=O)[O])N=C([C]([C][S])[N])[O] 268.088163372 CNP0128256 C12H16N2O3S 78.0342:[C2H6NS+H]+H+;91.0543:[C7H7]+;99.0439:[C5H5O2+H]+H+;101.038:[C4H4NO2+2H]+H+;103.0543:[C8H8-H]+;117.0571:[C8H8N-H]+;118.0635:[C8H8N]+;127.0546:[C6H6NO2+2H]+H+;129.047:[C5H5NO3+H]+H+;134.0603:[C4H7N2OS+2H]+H+;137.0685:[C8H8O2]+H+;142.0531:[C6H6NO3+H]+H+;145.0649:[C5H8N2O3]+H+;146.06:[C5H9N2OS]+H+;151.0863:[C9H9O2+H]+H+;155.0369:[C6H8N2O3-H]+;155.0615:[C7H7NO3+H]+H+;156.0644:[C6H10N2O3-2H]+;162.0525:[C9H9NO2-H]+;165.0532:[C8H8NO3-H]+;166.0497:[C8H8NO3]+;167.0622:[C8H8NO3]+H+;168.0429:[C7H9N2O3-H]+;168.0625:[C8H8NO3+H]+H+;172.0742:[C7H10N2O3+H]+H+;179.06:[C5H9N2O3S+H]+H+;180.0676:[C9H9NO3]+H+;181.0758:[C9H9NO3+H]+H+;182.0601:[C8H10N2O3]+;182.079:[C8H10N2O3]+;183.0636:[C8H11N2OS]+;185.0712:[C8H11N2OS+H]+H+;191.0612:[C6H11N2O3S]+;197.0739:[C9H12N2OS]+H+;209.0705:[C10H13N2OS]+;210.0742:[C10H13N2OS]+H+;211.0772:[C10H13N2OS+H]+H+;212.1065:[C10H13N2O3+2H]+H+;227.0814:[C10H12N2O2S+2H]+H+;228.0847:[C10H14N2O2S+H]+H+;229.0884:[C10H14N2O2S+2H]+H+;237.0658:[C11H13N2O2S]+;238.0687:[C11H13N2O2S]+H+;254.1174:[C12H16N2O2S+H]+H+;255.0764:[C11H15N2O3S]+;256.0796:[C11H15N2O3S]+H+;257.0822:[C11H15N2O3S+H]+H+ UHFFFAOYSA XZFYRXDAULDNFX 568.9075354604881 78.0342_3.4;91.0543_45.7;99.0439_2.9;101.038_3.3;103.0543_4.9;117.0571_14.3;118.0635_4.2;127.0546_27.8;129.047_6.4;134.0603_12.8;137.0685_2.9;142.0531_9.3;145.0649_31.4;146.06_31.4;151.0863_6.6;155.0369_2.9;155.0615_157.0;156.0644_9.3;162.0525_3.9;165.0532_3.6;166.0497_3.6;167.0622_10.7;168.0429_3.8;168.0625_3.2;172.0742_4.3;179.06_52.1;180.0676_30.7;181.0758_592.3;182.0601_40.7;182.079_66.4;183.0636_6.6;185.0712_8.6;191.0612_10.7;197.0739_4.4;209.0705_206.9;210.0742_26.4;211.0772_3.9;212.1065_6.0;227.0814_999.0;228.0847_121.3;229.0884_10.0;237.0658_171.3;238.0687_22.8;254.1174_3.7;255.0764_713.6;256.0796_107.0;257.0822_11.4 47 83 770 770_CNP0128256 0.7738994764328522 0.6555530975514459 InChI=1S/C10H12N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-17H,1H2,(H,11,12,18) 696.0;796.0;1686.0;2145.0;1325.0;1922.0;1226.0;2122.0;808.0;1326.0;348.0;765.0;448.0;865.0;1125.0;1226.0;1226.0;1326.0;1574.0;305.0;1586.0;1674.0;1774.0;1686.0;1586.0;1168.0;808.0;1573.0;1573.0;1773.0;708.0;808.0;1573.0;1685.0;1673.0;2121.0;2651.0;1068.0;1773.0 2 101.038:[C]([C][O])O[C]n[c];103.0543:[C]([C][O])O[C]n[c];106.0659:[C]([C][O])[C]([C][O])[O];117.0571:[C]1([C])[C]([C]([C]O1)[O])[O];118.0635:[C]1([C])[C]([C]([C]O1)[O])[O];119.0601:[C]([C][O])[C]([C]([C])[O])[O];129.047:[C]1([C]O[C]([C]1[O])n[c])[O];134.0603:[C]1([C][O])[C]([C]([C]O1)[O])[O];142.0531:[C]1([C])[C]([C]([C](n[c])O1)[O])[O];145.0649:[C]1([C]O[C]([C]1[O])n[c][n])[O];146.06:[C]1([C]O[C]([C]1[O])n[c][n])[O];155.0369:[C]1([C])[C]([C]([C](n[c][n])O1)[O])[O];156.0644:[C]1([C])[C]([C]([C](n[c][n])O1)[O])[O];162.0525:c12c(c(n[c]n1)[O])n[c]n2[C][C];166.0497:c12c(c(n[c]n1)[O])n[c]n2[C][O];168.0429:[C]1([C]O[C]([C]1[O])n2[c]n[c][c]2)[O];168.0625:[C]1([C]O[C]([C]1[O])n2[c]n[c][c]2)[O];179.0213:[C]1([C]O[C]([C]1[O])n2[c]n[c]c2[n])[O];179.06:c12c(c(n[c]n1)[O])n[c]n2[C][C][O];180.0676:c12c(c(n[c]n1)[O])n[c]n2[C][C][O];182.0601:[C]1([C]O[C]([C]1[O])n2[c]n[c]c2[n])[O];182.079:[C]1([C])[C]([C]([C](n2[c]n[c][c]2)O1)[O])[O];183.0636:[C]1([C]O[C]([C]1[O])n2[c]n[c]c2[n])[O];185.0712:[C]([C][O])O[C]([C][O])n1[c]n[c]c1[n];187.0862:[C]1([C][O])[C]([C]([C](n([c])[c][c])O1)[O])[O];191.0612:[C]([C])([C]n1[c]nc2c1n[c]nc2[O])[O];197.0739:[C]1([C]O[C]([C]1[O])n2[c]n[c]c2n[c])[O];209.0705:[C]([C][O])O[C]n1[c]nc2c1n[c]nc2[O];210.0742:[C]([C][O])O[C]n1[c]nc2c1n[c]nc2[O];211.0772:[C]1([C])[C]([C]([C](n2[c]nc([c]2)[c][O])O1)[O])[O];212.1065:[C]([C][O])[C]([C]([C]n1[c]n[c]c1n[c])[O])[O];227.0814:[C]1([C][O])[C]([C]([C](n2[c]n[c]c2n[c])O1)[O])[O];228.0847:[C]1([C][O])[C]([C]([C](n2[c]nc([c]2)[c][O])O1)[O])[O];229.0884:[C]1([C][O])[C]([C]([C](n2[c]nc([c]2)[c][O])O1)[O])[O];237.0658:[C]1([C]O[C]([C]1[O])n2[c]nc3c2n[c]nc3[O])[O];238.0687:[C]1([C]O[C]([C]1[O])n2[c]nc3c2n[c]nc3[O])[O];255.0764:[C]1([C][O])[C]([C]([C](n2[c]nc([c]2)c(n[c])[O])O1)[O])[O];256.0796:[C]1([C][O])[C]([C]([C](n2[c]nc(c2[n])c([n])[O])O1)[O])[O];257.0822:[C]1([C][O])[C]([C]([C](n2[c]nc(c2[n])c([n])[O])O1)[O])[O] 268.08076948400003 CNP0330061 C10H12N4O5 101.038:[C4H6NO2]+H+;103.0543:[C4H6NO2+2H]+H+;106.0659:[C4H8O3+H]+H+;117.0571:[C5H7O3+H]+H+;118.0635:[C5H7O3+2H]+H+;119.0601:[C5H9O3+H]+H+;129.047:[C5H7NO3]+;134.0603:[C5H9O4]+H+;142.0531:[C6H8NO3]+;145.0649:[C5H7N2O3+H]+H+;146.06:[C5H7N2O3+2H]+H+;155.0369:[C6H8N2O3-H]+;156.0644:[C6H8N2O3]+;162.0525:[C7H4N4O+H]+H+;166.0497:[C6H4N4O2+H]+H+;168.0429:[C7H7N2O3]+H+;168.0625:[C7H7N2O3]+H+;179.0213:[C7H7N3O3-2H]+;179.06:[C7H6N4O2]+H+;180.0676:[C7H6N4O2+H]+H+;182.0601:[C7H7N3O3]+H+;182.079:[C8H8N2O3+H]+H+;183.0636:[C7H7N3O3+H]+H+;185.0712:[C7H8N3O3+2H]+H+;187.0862:[C8H10NO4+2H]+H+;191.0612:[C8H6N4O2]+H+;197.0739:[C8H8N3O3+2H]+H+;209.0705:[C8H8N4O3]+H+;210.0742:[C8H8N4O3+H]+H+;211.0772:[C9H9N2O4+H]+H+;212.1065:[C9H11N3O3+2H]+H+;227.0814:[C9H11N3O4+H]+H+;228.0847:[C9H11N2O5]+H+;229.0884:[C9H11N2O5+H]+H+;237.0658:[C9H8N4O4]+H+;238.0687:[C9H8N4O4+H]+H+;255.0764:[C10H12N3O5]+H+;256.0796:[C9H11N4O5]+H+;257.0822:[C9H11N4O5+H]+H+ UHFFFAOYSA UGQMRVRMYYASKQ 561.5909041444738 101.038_3.3;103.0543_4.9;106.0659_5.8;117.0571_14.3;118.0635_4.2;119.0601_3.4;129.047_6.4;134.0603_12.8;142.0531_9.3;145.0649_31.4;146.06_31.4;155.0369_2.9;156.0644_9.3;162.0525_3.9;166.0497_3.6;168.0429_3.8;168.0625_3.2;179.0213_3.2;179.06_52.1;180.0676_30.7;182.0601_40.7;182.079_66.4;183.0636_6.6;185.0712_8.6;187.0862_3.6;191.0612_10.7;197.0739_4.4;209.0705_206.9;210.0742_26.4;211.0772_3.9;212.1065_6.0;227.0814_999.0;228.0847_121.3;229.0884_10.0;237.0658_171.3;238.0687_22.8;255.0764_713.6;256.0796_107.0;257.0822_11.4 39 83 770 770_CNP0330061 0.7700478385829641 0.6098685335229193 InChI=1S/C15H12N2O3/c18-15(12-4-2-1-3-5-12)10-11-16-13-6-8-14(9-7-13)17(19)20/h1-11,16H 1629.0;1729.0;1191.0;1455.0;1355.0;1017.0;1772.0;1729.0;653.0;653.0;612.0;1729.0;1248.0;1148.0;1048.0;1529.0;1419.0;1772.0;2067.0;1967.0;305.0;712.0;1772.0;2067.0;1729.0;1967.0;448.0;348.0;1572.0;2067.0;1729.0;1772.0;1224.0;1629.0;1324.0;2167.0;1224.0;2067.0;1967.0;1224.0;1324.0;1324.0;1831.0;1931.0;2031.0;2031.0;1931.0;707.0;1224.0;1224.0;1324.0 2 78.0342:[c][c]c([c][c])[N];82.066:[c][c]c([c][c])[N];91.0543:[c]1[c][c][c]c([c]1)[C];101.038:[c]1[c][c][c]c([c]1)[C][C];103.0543:[c]1[c][c][c]c([c]1)[C][C];106.0659:[c]1[c]c([c][c][c]1)[N][C];108.0806:[c][c]c([c][c])[N][C]=[C];110.0594:[c]([c])[c]C([C]=[C][N])=O;117.0571:[c]1[c]c([c][c][c]1)[N][C]=[C];118.0635:[c]1[c]c([c][c][c]1)[N][C]=[C];119.0601:[c]1[c][c][c]c([c]1)C([C])=O;127.0546:[c]([c][c][N])c([c])N(=O)=O;128.0497:[c]1[c][c][c]c([c]1)[C][C]=[C][N];129.047:[c]1[c][c][c]c([c]1)[C][C]=[C][N];130.0649:[c]1[c][c][c]c([c]1)[C][C]=[C][N];134.0603:[c]([c])c([c][c])C([C]=[C][N])=O;137.0685:[c]1[c]c([c][c]c1N=O)[N][C];140.0499:[c]([c][c][N][C]=[C])[c]N(=O)=O;141.057:[c]1[c][c][c]c([c]1)[C][C]=[C][N][c];142.0531:[c]1[c][c][c]c([c]1)[C][C]=[C][N][c];146.06:[c]1[c][c][c]c([c]1)C([C]=[C][N])=O;152.0495:[c]1[c]c([c][c]c1N(=O)=O)[N][C];153.0566:[c]([c][c][N][C]=[C])c([c])N(=O)=O;154.0651:[c]1[c][c][c]c([c]1)[C][C]=[C][N][c][c];155.0369:[c]1[c]c([c][c][c]1)[N][C]=[C]C([c])=O;155.0615:[c]1[c][c][c]c([c]1)[C][C]=[C][N][c][c];162.0525:[c]1[c]c([c][c]c1N(=O)=O)[N][C]=[C];164.0483:[c]1[c]c([c][c]c1N(=O)=O)[N][C]=[C];166.0497:[c]([c][c][N][C]=[C][C]=O)[c]N(=O)=O;167.0622:[c]1[c][c][c]c([c]1)[C][C]=[C][N]c([c])[c];168.0429:[c]1[c]c([c][c][c]1)[N][C]=[C]C([c][c])=O;168.0625:[c]([c][c][N][C]=[C][C]=O)[c]N(=O)=O;172.0742:[c]1[c][c][c]c([c]1)C([C]=[C][N][c][c])=O;182.0601:[c]([c])[c]C([C]=[C][N]c1[c][c][c][c][c]1)=O;183.0636:[c]1[c][c][c]c([c]1)C([C]=[C][N]c([c])[c])=O;184.1119:[c]1[c][c][c]c([c]1)[C][C]=[C][N]c([c])[c][c];185.0712:[c]1[c][c][c]c([c]1)C([C]=[C][N]c([c])[c])=O;193.0964:[c]1[c][c][c]c([c]1)[C][C]=[C][N]c([c][c])[c][c];194.0993:[c]1[c][c][c]c([c]1)[C][C]=[C][N]c([c][c])[c][c];197.0739:[c]1[c][c][c]c([c]1)C([C]=[C][N]c([c])[c][c])=O;209.0705:[c]1[c][c][c]c([c]1)C([C]=[C][N]c([c][c])[c][c])=O;212.1065:[c]1[c][c][c]c([c]1)C([C]=[C][N]c([c][c])[c][c])=O;227.0814:[c]([c])c([c])C([C]=[C][N]c1[c][c]c([c][c]1)N=O)=O;228.0847:[c]([c])c([c])C([C]=[C][N]c1[c][c]c([c][c]1)N=O)=O;229.0884:[c]([c])c([c])C([C]=[C][N]c1[c][c]c([c][c]1)N=O)=O;237.0658:[c]([c])c([c][c])C([C]=[C][N]c1[c][c]c([c][c]1)N=O)=O;238.0687:[c]([c])c([c][c])C([C]=[C][N]c1[c][c]c([c][c]1)N=O)=O;254.1174:[c]1[c][c][c]c([c]1)C([C]=[C][N]c2[c][c]c([c][c]2)N=O)=O;255.0764:[c]([c])c([c][c])C([C]=[C][N]c1[c][c]c([c][c]1)N(=O)=O)=O;256.0796:[c]([c])c([c][c])C([C]=[C][N]c1[c][c]c([c][c]1)N(=O)=O)=O;257.0822:[c]([c])c([c][c])C([C]=[C][N]c1[c][c]c([c][c]1)N(=O)=O)=O 268.084792244 CNP0408049 C15H12N2O3 78.0342:[C5H5N-H]+;82.066:[C5H5N+2H]+H+;91.0543:[C7H5+H]+H+;101.038:[C8H6-H]+;103.0543:[C8H6]+H+;106.0659:[C7H6N+H]+H+;108.0806:[C7H7N+2H]+H+;110.0594:[C6H5NO+2H]+H+;117.0571:[C8H7N]+;118.0635:[C8H7N]+H+;119.0601:[C8H6O]+H+;127.0546:[C5H4N2O2+2H]+H+;128.0497:[C9H8N-2H]+;129.047:[C9H8N-H]+;130.0649:[C9H8N]+;134.0603:[C8H7NO]+H+;137.0685:[C7H6N2O+2H]+H+;140.0499:[C6H5N2O2+2H]+H+;141.057:[C10H8N-H]+;142.0531:[C10H8N]+;146.06:[C9H8NO]+;152.0495:[C7H6N2O2+H]+H+;153.0566:[C7H6N2O2+2H]+H+;154.0651:[C11H9N-H]+;155.0369:[C10H7NO-2H]+;155.0615:[C11H9N]+;162.0525:[C8H7N2O2-H]+;164.0483:[C8H7N2O2]+H+;166.0497:[C7H5N2O3]+H+;167.0622:[C12H10N-H]+;168.0429:[C11H8NO-2H]+;168.0625:[C7H5N2O3+2H]+H+;172.0742:[C11H9NO]+H+;182.0601:[C12H9NO-H]+;183.0636:[C12H10NO-H]+;184.1119:[C13H11N+2H]+H+;185.0712:[C12H10NO]+H+;193.0964:[C14H12N-H]+;194.0993:[C14H12N]+;197.0739:[C13H11NO]+;209.0705:[C14H12NO-H]+;212.1065:[C14H12NO+H]+H+;227.0814:[C13H10N2O2]+H+;228.0847:[C13H10N2O2+H]+H+;229.0884:[C13H10N2O2+2H]+H+;237.0658:[C14H11N2O2-2H]+;238.0687:[C14H11N2O2-H]+;254.1174:[C15H12N2O2+H]+H+;255.0764:[C14H11N2O3]+;256.0796:[C14H11N2O3]+H+;257.0822:[C14H11N2O3+H]+H+ UHFFFAOYSA YLVNYJXXPXCCHE 522.454431883029 78.0342_3.4;82.066_2.9;91.0543_45.7;101.038_3.3;103.0543_4.9;106.0659_5.8;108.0806_4.2;110.0594_3.0;117.0571_14.3;118.0635_4.2;119.0601_3.4;127.0546_27.8;128.0497_67.1;129.047_6.4;130.0649_8.6;134.0603_12.8;137.0685_2.9;140.0499_34.3;141.057_12.1;142.0531_9.3;146.06_31.4;152.0495_3.2;153.0566_32.8;154.0651_485.2;155.0369_2.9;155.0615_157.0;162.0525_3.9;164.0483_10.7;166.0497_3.6;167.0622_10.7;168.0429_3.8;168.0625_3.2;172.0742_4.3;182.0601_40.7;183.0636_6.6;184.1119_3.9;185.0712_8.6;193.0964_43.5;194.0993_5.2;197.0739_4.4;209.0705_206.9;212.1065_6.0;227.0814_999.0;228.0847_121.3;229.0884_10.0;237.0658_171.3;238.0687_22.8;254.1174_3.7;255.0764_713.6;256.0796_107.0;257.0822_11.4 51 83 770 770_CNP0408049 0.7503116287584228 0.5921744625070114 InChI=1S/C15H12N2O3/c1-2-9-20-11-7-8-14-15(10-11)17(19)13-6-4-3-5-12(13)16(14)18/h1,3-8,10,16-17H,9H2 955.0;1934.0;955.0;1055.0;610.0;1544.0;1547.0;707.0;837.0;837.0;1417.0;937.0;1934.0;2034.0;2034.0;710.0;1217.0;2241.0;1070.0;1170.0;610.0;1324.0;1058.0;958.0;958.0;1831.0;970.0;1647.0;970.0;1170.0;1931.0;967.0 2 101.038:c([c])([c]N=O)N=O;119.0601:[c]1[c]c([c][c][c]1)O[C][C];125.0766:[c]1[c][c]c(c([c]1)N=O)[N];127.0546:[c]([c])c(c([c])N=O)N=O;128.0497:[c]([c])c(c([c])N=O)N=O;134.0603:[c]1[c][c][c]c([c]1)[N]([c][c])=O;140.0499:[c]1[c][c]c(c([c]1)N=O)N=O;146.06:C(#[C])[C]Oc1[c][c]c([c][c]1)[N];152.0495:[c]([c])c(c([c][c])N=O)[N]([c])=O;155.0369:[c]1[c]c([c]c(c1N=O)N=O)[O];156.0644:[c]1[c]c([c]c(c1N=O)N=O)[O];162.0525:C(#[C])[C]Oc1[c][c]c([c][c]1)N=O;164.0483:[c]1[c][c]c2c([c]1)[N]([c][c][N]2=O)=O;166.0497:[c]1[c]c([c]c(c1N=O)N=O)O[C];168.0429:[c]1[c]c([c]c(c1N=O)N=O)O[C];168.0625:[c]1[c]c([c]c(c1N=O)N=O)O[C];172.0742:[c]1[c][c]c2c([c]1)[N](c([c])c([c])[N]2)=O;182.0601:[c]1[c][c][c]c([c]1)[N](c2[c][c][c][c][c]2)=O;182.079:[c]1[c]c([c]c(c1N=O)N=O)O[C][C];183.0636:[c]1[c][c][c]c([c]1)[N](c2[c][c][c][c][c]2)=O;185.0712:[c]1[c][c][c]c([c]1)[N](c2[c][c][c][c][c]2)=O;187.0862:[c]1[c][c]c2c([c]1)[N](c([c])c([c][c])[N]2)=O;197.0739:[c]1[c][c]c2c([c]1)[N](c3[c][c][c][c]c3[N]2)=O;227.0814:[c]1[c][c]c2c([c]1)[N](c3[c]c([c][c]c3[N]2)O[C])=O;228.0847:[c]1[c][c]c2c([c]1)[N](c3[c]c([c][c]c3[N]2)O[C])=O;229.0884:[c]1[c][c]c2c([c]1)[N](c3[c]c([c][c]c3[N]2)O[C])=O;237.0658:C(#[C])[C]Oc1[c][c][c]c([c]1)[N](c2[c][c][c][c][c]2)=O;238.0687:[c]1[c][c]c2c([c]1)[N](c3[c]c([c][c]c3[N]2)O[C][C])=O;254.1174:C(#[C])[C]Oc1[c][c]c2c([c]1)[N](c3[c][c][c][c]c3[N]2)=O;255.0764:[c]1[c][c]c2c([c]1)[N](c3[c]c([c][c]c3[N]2=O)O[C][C])=O;256.0796:[c]1[c][c]c2c([c]1)[N](c3[c]c([c][c]c3[N]2=O)O[C][C])=O;257.0822:[c]1[c][c]c2c([c]1)[N](c3[c]c([c][c]c3[N]2=O)O[C][C])=O 268.084792244 CNP0247418 C15H12N2O3 101.038:[C3H3N2O2+H]+H+;119.0601:[C8H5O+H]+H+;125.0766:[C6H6N2O+2H]+H+;127.0546:[C5H5N2O2+H]+H+;128.0497:[C5H5N2O2+2H]+H+;134.0603:[C8H5NO+2H]+H+;140.0499:[C6H6N2O2+H]+H+;146.06:[C9H7NO]+H+;152.0495:[C7H6N2O2+H]+H+;155.0369:[C6H5N2O3+H]+H+;156.0644:[C6H5N2O3+2H]+H+;162.0525:[C9H7NO2]+H+;164.0483:[C8H6N2O2+H]+H+;166.0497:[C7H7N2O3-H]+;168.0429:[C7H7N2O3]+H+;168.0625:[C7H7N2O3]+H+;172.0742:[C10H8N2O]+;182.0601:[C12H8NO]+;182.079:[C8H7N2O3+2H]+H+;183.0636:[C12H8NO]+H+;185.0712:[C12H8NO+2H]+H+;187.0862:[C11H9N2O+H]+H+;197.0739:[C12H9N2O]+;227.0814:[C13H11N2O2]+;228.0847:[C13H11N2O2]+H+;229.0884:[C13H11N2O2+H]+H+;237.0658:[C15H11NO2]+;238.0687:[C14H11N2O2-H]+;254.1174:[C15H12N2O2+H]+H+;255.0764:[C14H11N2O3]+;256.0796:[C14H11N2O3]+H+;257.0822:[C14H11N2O3+H]+H+ UHFFFAOYSA YGJPIOYYPLELJY 507.2964997842636 101.038_3.3;119.0601_3.4;125.0766_3.0;127.0546_27.8;128.0497_67.1;134.0603_12.8;140.0499_34.3;146.06_31.4;152.0495_3.2;155.0369_2.9;156.0644_9.3;162.0525_3.9;164.0483_10.7;166.0497_3.6;168.0429_3.8;168.0625_3.2;172.0742_4.3;182.0601_40.7;182.079_66.4;183.0636_6.6;185.0712_8.6;187.0862_3.6;197.0739_4.4;227.0814_999.0;228.0847_121.3;229.0884_10.0;237.0658_171.3;238.0687_22.8;254.1174_3.7;255.0764_713.6;256.0796_107.0;257.0822_11.4 32 83 770 770_CNP0247418 0.7364698736955282 0.584057528008961 InChI=1S/C12H16N2O3S/c1-13-5-4-10-7-14-12-3-2-9(6-11(10)12)8-18(15,16)17/h2-3,6-7,13-14H,4-5,8H2,1H3,(H,15,16,17) 1572.0;1325.0;1597.0;1070.0;2448.0;2648.0;1746.0;1846.0;1597.0;1836.0;2449.0;796.0;753.0;896.0;827.0;1629.0;622.0;405.0;1324.0;1224.0;1324.0;720.0;620.0;620.0;853.0;753.0;653.0;1629.0;777.0;853.0 2 78.0342:c1([C])[c]n[c][c]1;82.066:[C]([C][c][c])[N][C];91.0543:[c]1[c]c([c][c][c]1)[C];96.0809:[C]([C][c][c][c])[N][C];98.0972:[C]([C][c][c][c])[N][C];106.0659:[c]1[c]c([c][c]c1[n])[C];108.0806:[C]([C]c([c])[c][c])[N][C];117.0571:[c]1[c][c][c]c2[c][c]nc12;118.0635:[c]1[c][c][c]c2[c][c]nc12;119.0601:[C]([C]c1[c]nc([c])[c]1)[N];124.1007:[C]([C]c1[c]n[c][c]1)[N][C];128.0497:[c]1[c]c([c]c2[c][c]nc12)[C];129.047:[c]1[c]c([c]c2[c][c]nc12)[C];130.0649:[c]1[c]c([c]c2[c][c]nc12)[C];140.0499:[c]1[c][c][c]c2c([C][C])[c]nc12;141.057:[c]1[c][c][c]c2c([C][C])[c]nc12;142.0531:[c]1[c][c][c]c2c([C][C])[c]nc12;145.0649:[c]([c])c1c([c])c([C][C][N])[c]n1;155.0615:[c]1[c]c([c]c2c([C][C])[c]nc12)[C];156.0644:[c]1[c][c][c]c2c([C][C][N])[c]nc12;211.0772:[c]1[c]c([c]c2c([C])[c]nc12)[C]S([O])=O;227.0814:[C]([C]c1[c]n[c]c1[c][c][C]S([O])=O)[N][C];228.0847:[C]([C]c1[c]n[c]c1[c][c][C]S([O])=O)[N][C];229.0884:[c][c]c([c][c][c][C][C][N][C])[C]S([O])(=O)=O;237.0658:[c]1[c]c([c]c2c([C][C][N])[c]nc12)[C][S](=O)=O;238.0687:[c]1[c]c([c]c2c([C][C][N])[c]nc12)[C]S([O])=O;254.1174:[c]1[c]c([c]c2c([C][C][N][C])[c]nc12)[C]S([O])=O;255.0764:[c]1[c]c([c]c2c([C][C][N])[c]nc12)[C]S([O])(=O)=O;256.0796:[C]([C]c1[c]nc([c])c1[c][c][C]S([O])(=O)=O)[N][C];257.0822:[C]([C]c1[c]nc([c])c1[c][c][C]S([O])(=O)=O)[N][C] 268.088163372 CNP0300743 C12H16N2O3S 78.0342:[C5H4N]+;82.066:[C5H9N-H]+;91.0543:[C7H5+H]+H+;96.0809:[C6H9N]+H+;98.0972:[C6H9N+2H]+H+;106.0659:[C7H6N+H]+H+;108.0806:[C7H10N]+;117.0571:[C8H5N+H]+H+;118.0635:[C8H5N+2H]+H+;119.0601:[C7H8N2-H]+;124.1007:[C7H10N2+H]+H+;128.0497:[C9H7N-H]+;129.047:[C9H7N]+;130.0649:[C9H7N]+H+;140.0499:[C10H8N-2H]+;141.057:[C10H8N-H]+;142.0531:[C10H8N]+;145.0649:[C9H10N2-H]+;155.0615:[C11H11N-2H]+;156.0644:[C10H10N2-2H]+;211.0772:[C10H10NO2S+2H]+H+;227.0814:[C10H14N2O2S]+H+;228.0847:[C10H14N2O2S+H]+H+;229.0884:[C10H14NO3S]+H+;237.0658:[C11H11N2O2S+H]+H+;238.0687:[C11H13N2O2S]+H+;254.1174:[C12H16N2O2S+H]+H+;255.0764:[C11H13N2O3S+H]+H+;256.0796:[C11H15N2O3S]+H+;257.0822:[C11H15N2O3S+H]+H+ UHFFFAOYSA ANBYTYVMYVPVAT 500.3429873980546 78.0342_3.4;82.066_2.9;91.0543_45.7;96.0809_28.5;98.0972_7.8;106.0659_5.8;108.0806_4.2;117.0571_14.3;118.0635_4.2;119.0601_3.4;124.1007_4.5;128.0497_67.1;129.047_6.4;130.0649_8.6;140.0499_34.3;141.057_12.1;142.0531_9.3;145.0649_31.4;155.0615_157.0;156.0644_9.3;211.0772_3.9;227.0814_999.0;228.0847_121.3;229.0884_10.0;237.0658_171.3;238.0687_22.8;254.1174_3.7;255.0764_713.6;256.0796_107.0;257.0822_11.4 30 83 770 770_CNP0300743 0.7566758653134396 0.4632073259610368 InChI=1S/C15H12N2O3/c1-4-12(18-7-1)10-16-15(14-6-3-9-20-14)17-11-13-5-2-8-19-13/h1-11,15H 1791.0;2941.0;2841.0;2841.0;2941.0;1355.0;1455.0;2779.0;853.0;2910.0;1455.0;1586.0;1224.0;1224.0;1324.0;1760.0;896.0;1660.0;2168.0;1529.0;1803.0;1703.0;2034.0;1834.0;1934.0;2841.0 2 78.0342:[c]([c][c])[c][C]=[N];110.0594:[c]1[c][c]oc1[C]N=[C];134.0603:[c]1[c][c]oc1[C]N=[C][c][c];137.0685:[c]1[c][c]oc1[C](N=[C])N=[C];146.06:[c]([c])[c][C]=N[C]c1[c][c][c]o1;152.0495:[c]1[c][c]oc1[C](N=[C][c]o)[N];162.0525:[c]1[c][c]oc1[C]N=[C]c([c])o[c];164.0483:[c]1[c][c]oc1[C](N=[C])N=[C][c]o;172.0742:[c]([c])[c][C]=N[C](c1[c][c][c]o1)N=[C];183.0636:[c]([c][c])[c][C]=N[C](c1[c][c][c]o1)N=[C];185.0712:[c]([c][c])[c][C]=N[C](c1[c][c][c]o1)N=[C];187.0862:[c]([c][c])[c][C]=N[C](c1[c][c][c]o1)N=[C];197.0739:[c]([c][c])[c][C]=N[C](c1[c][c][c]o1)N=[C][c];209.0705:[c]([c][c])[c][C]=N[C](c1[c][c][c]o1)N=[C][c][c];210.0742:[c]([c][c])[c][C]=N[C](c1[c][c][c]o1)N=[C][c][c];211.0772:[c]([c][c])[c][C]=N[C](c1[c][c][c]o1)N=[C][c][c];212.1065:[c]([c][c])[c][C]=N[C](c1[c][c][c]o1)N=[C][c][c];227.0814:[c]1[c][c]oc1[C]=N[C](c2[c][c][c]o2)N=[C][c][c];228.0847:[c]1[c][c]oc1[C]=N[C](c2[c][c][c]o2)N=[C][c][c];229.0884:[c]([c])[c][C]=N[C](c1[c][c][c]o1)N=[C]c([c])o[c];237.0658:[c]([c][c])[c][C]=N[C](c1[c][c][c]o1)N=[C]c([c])o[c];238.0687:[c]([c])[c][C]=N[C](c1[c][c][c]o1)N=[C]c2[c][c][c]o2;254.1174:[c]([c][c])[c][C]=N[C](c1[c][c][c]o1)N=[C]c2[c][c][c]o2;255.0764:[c]1[c][c]oc1[C]=N[C](c2[c][c][c]o2)N=[C]c([c])o[c];256.0796:[c]1[c][c]oc1[C]=N[C](c2[c][c][c]o2)N=[C]c([c])o[c];257.0822:[c]1[c][c]oc1[C]=N[C](c2[c][c][c]o2)N=[C]c([c])o[c] 268.084792244 CNP0259893 C15H12N2O3 78.0342:[C5H4N]+;110.0594:[C6H5NO+2H]+H+;134.0603:[C8H6NO+H]+H+;137.0685:[C7H6N2O+2H]+H+;146.06:[C9H7NO]+H+;152.0495:[C7H5N2O2+2H]+H+;162.0525:[C9H7NO2]+H+;164.0483:[C8H6N2O2+H]+H+;172.0742:[C10H8N2O]+;183.0636:[C11H9N2O-2H]+;185.0712:[C11H9N2O]+;187.0862:[C11H9N2O+H]+H+;197.0739:[C12H9N2O]+;209.0705:[C13H10N2O-H]+;210.0742:[C13H10N2O]+;211.0772:[C13H10N2O]+H+;212.1065:[C13H10N2O+H]+H+;227.0814:[C13H10N2O2]+H+;228.0847:[C13H10N2O2+H]+H+;229.0884:[C13H10N2O2+2H]+H+;237.0658:[C14H11N2O2-2H]+;238.0687:[C14H11N2O2-H]+;254.1174:[C15H12N2O2+H]+H+;255.0764:[C14H11N2O3]+;256.0796:[C14H11N2O3]+H+;257.0822:[C14H11N2O3+H]+H+ UHFFFAOYSA CYGDSXFTXXFMNI 396.8145707257347 78.0342_3.4;110.0594_3.0;134.0603_12.8;137.0685_2.9;146.06_31.4;152.0495_3.2;162.0525_3.9;164.0483_10.7;172.0742_4.3;183.0636_6.6;185.0712_8.6;187.0862_3.6;197.0739_4.4;209.0705_206.9;210.0742_26.4;211.0772_3.9;212.1065_6.0;227.0814_999.0;228.0847_121.3;229.0884_10.0;237.0658_171.3;238.0687_22.8;254.1174_3.7;255.0764_713.6;256.0796_107.0;257.0822_11.4 26 83 770 770_CNP0259893 0.6774850811234565 0.4015533161026731 InChI=1S/C15H12N2O3/c18-13(11-7-3-1-4-8-11)16-15(20)17-14(19)12-9-5-2-6-10-12/h1-10H,(H2,16,17,18,19,20) 1772.0;1784.0;613.0;2067.0;713.0;2167.0;1729.0;1584.0;1572.0;1584.0;1772.0;843.0;1772.0;1224.0;1224.0;1324.0;1148.0;2037.0 2 110.0594:[c]([c])c([c][c])C(=[N])[O];134.0603:[c]1[c][c][c]c([c]1)C(=N[C])[O];152.0495:[c]([c])c([c][c])C(=NC([N])=O)[O];155.0369:[c]([c])[c]C(=NC(N=[C][O])=O)[O];162.0525:[c]1[c][c][c]c([c]1)C(=NC([N])=O)[O];164.0483:[c]1[c][c][c]c([c]1)C(=NC([N])=O)[O];166.0497:[c]([c])c([c])C(=NC(N=[C][O])=O)[O];168.0429:[c]([c])c([c])C(=NC(N=[C][O])=O)[O];168.0625:[c]([c])c([c])C(=NC(N=[C][O])=O)[O];227.0814:[c]1[c][c][c]c([c]1)C(=NC(N=[C]c([c][c])[c])=O)[O];228.0847:[c]1[c][c][c]c([c]1)C(=N[C]N=C(c([c][c])[c])[O])[O];229.0884:[c]1[c][c][c]c([c]1)C(=N[C]N=C(c([c][c])[c])[O])[O];237.0658:[c]1[c][c][c]c([c]1)C(=NC(N=[C]c([c][c])[c][c])=O)[O];238.0687:[c]1[c][c][c]c([c]1)C(=NC(N=[C]c([c][c])[c][c])=O)[O];254.1174:[c]1[c][c][c]c([c]1)C(=N[C]N=C(c2[c][c][c][c][c]2)[O])[O];255.0764:[c]1[c][c][c]c([c]1)C(=NC(N=C(c([c][c])[c][c])[O])=O)[O];256.0796:[c]1[c][c][c]c([c]1)C(=NC(N=C(c([c][c])[c][c])[O])=O)[O];257.0822:[c]1[c][c][c]c([c]1)C(=NC(N=C(c([c][c])[c][c])[O])=O)[O] 268.084792244 CNP0071021 C15H12N2O3 110.0594:[C6H5NO+2H]+H+;134.0603:[C8H6NO+H]+H+;152.0495:[C7H5N2O2+2H]+H+;155.0369:[C6H4N2O3+2H]+H+;162.0525:[C8H6N2O2]+;164.0483:[C8H6N2O2+H]+H+;166.0497:[C7H5N2O3]+H+;168.0429:[C7H5N2O3+2H]+H+;168.0625:[C7H5N2O3+2H]+H+;227.0814:[C13H8N2O2+2H]+H+;228.0847:[C13H10N2O2+H]+H+;229.0884:[C13H10N2O2+2H]+H+;237.0658:[C14H9N2O2]+;238.0687:[C14H9N2O2]+H+;254.1174:[C15H12N2O2+H]+H+;255.0764:[C14H11N2O3]+;256.0796:[C14H11N2O3]+H+;257.0822:[C14H11N2O3+H]+H+ UHFFFAOYSA VCXYSAZTMYGBLO 343.9975963726029 110.0594_3.0;134.0603_12.8;152.0495_3.2;155.0369_2.9;162.0525_3.9;164.0483_10.7;166.0497_3.6;168.0429_3.8;168.0625_3.2;227.0814_999.0;228.0847_121.3;229.0884_10.0;237.0658_171.3;238.0687_22.8;254.1174_3.7;255.0764_713.6;256.0796_107.0;257.0822_11.4 18 83 770 770_CNP0071021 0.6507138262685165 1.0 InChI=1S/C13H11N3O/c1-14-13(17)11-6-9-8-4-2-3-5-10(8)16-12(9)7-15-11/h2-7,15H,1H3,(H,14,17) CCMSLIB00000084961 LTODWURWNDCSOY 508 508_CCMSLIB00000084961 1.0 1.0 InChI=1S/C10H22N2O2/c1-3-4-5-12(2)6-9-10(13)8(11)7-14-9/h8-10,13H,3-7,11H2,1-2H3 753.0;1225.0;1013.0;1001.0;305.0;653.0;808.0;708.0;753.0;405.0;1125.0 2 41.0386:[C]([C])[C];43.0174:[C]([C])[O];57.0333:[C]([C])O[C];57.0698:[C]([C])[C][C];58.0656:[C]([C])[N][C];72.0437:[C]([C])([C][O])[N];73.0521:[C]([C])([C][O])[N];84.0804:[C]([C])[C][C][N][C];85.0843:[C]([C])[C][C][N][C];102.0914:[C]([C])([C]([C][C])[O])[N];103.0946:[C]([C])([C]([C][C])[O])[N] 202.168127944 CNP0108568 C10H22N2O2 41.0386:[C3H6-H]+;43.0174:[C2H3O]+;57.0333:[C3H5O]+;57.0698:[C4H9]+;58.0656:[C3H7N]+H+;72.0437:[C3H7NO-H]+;73.0521:[C3H7NO]+;84.0804:[C5H11N-H]+;85.0843:[C5H12N-H]+;102.0914:[C5H10NO+H]+H+;103.0946:[C5H10NO+2H]+H+ UHFFFAOYSA VZDWHAQZFONNQU 64.49641530547144 41.0386_1.7;43.0174_1.7;57.0333_4.4;57.0698_15.3;58.0656_1.8;72.0437_8.3;73.0521_17.2;84.0804_30.5;85.0843_2.0;102.0914_999.0;103.0946_61.1 11 22 192 192_CNP0108568 1.0 0.9752408483092204 InChI=1S/C10H22N2O2/c1-10(2,3)14-9(13)12-8-6-4-5-7-11/h4-8,11H2,1-3H3,(H,12,13) 853.0;653.0;665.0;808.0;360.0;348.0;708.0;808.0;918.0;1073.0;405.0;908.0 2 39.023:[C]([C])[C];41.0386:[C]([C])[C];44.0128:[N]=[C][O];57.0333:[C]([C])([C])[O];57.0698:[C]([C])([C])[C];58.0656:[C]([C])[C][N];72.0437:[C]([C])N=[C][O];73.0521:[C]([C])N=[C][O];84.0804:[C]([C][C][C][N])[C];85.0651:C([C])([C])([C])O[C];85.0843:[C]([C][C][C])[C][N];102.0914:[C][C][C][C]N=[C][O] 202.168127944 CNP0332652 C10H22N2O2 39.023:[C3H5-2H]+;41.0386:[C3H5]+;44.0128:[CHNO]+H+;57.0333:[C3H6O-H]+;57.0698:[C4H9]+;58.0656:[C3H8N]+;72.0437:[C3H5NO]+H+;73.0521:[C3H5NO+H]+H+;84.0804:[C5H10N]+;85.0651:[C5H7O+H]+H+;85.0843:[C5H12N-H]+;102.0914:[C5H9NO+2H]+H+ UHFFFAOYSA DPLOGSUBQDREOU 62.89953877541176 39.023_1.2;41.0386_1.7;44.0128_1.6;57.0333_4.4;57.0698_15.3;58.0656_1.8;72.0437_8.3;73.0521_17.2;84.0804_30.5;85.0651_10.3;85.0843_2.0;102.0914_999.0 12 22 192 192_CNP0332652 0.05692905255631368 1.0 InChI=1S/C10H22N2O2/c1-3-4-5-12(2)6-9-10(13)8(11)7-14-9/h8-10,13H,3-7,11H2,1-2H3 753.0;1013.0;405.0;305.0;696.0;708.0;753.0;865.0;1025.0;1125.0;1225.0 2 41.0396:[C]([C])[C];43.0186:[C]([C])[O];56.0576:[C]([C])[C][C];57.0698:[C]([C])[C][C];60.0441:[C]([C][N])[O];73.0517:[C]([C])([C][O])[N];84.0804:[C]([C])[C][C][N][C];100.0756:[C]1([C]O[C]([C])[C]1)[N];101.0793:[C]([C])([C]([C][C])[O])[N];102.0914:[C]([C])([C]([C][C])[O])[N];103.0948:[C]([C])([C]([C][C])[O])[N] 202.168127944 CNP0108568 C10H22N2O2 41.0396:[C3H6-H]+;43.0186:[C2H3O]+;56.0576:[C4H9-H]+;57.0698:[C4H9]+;60.0441:[C2H5NO]+H+;73.0517:[C3H7NO]+;84.0804:[C5H11N-H]+;100.0756:[C5H7NO+2H]+H+;101.0793:[C5H10NO]+H+;102.0914:[C5H10NO+H]+H+;103.0948:[C5H10NO+2H]+H+ UHFFFAOYSA VZDWHAQZFONNQU 70.90846274915314 41.0396_5.6;43.0186_2.7;56.0576_2.8;57.0698_7.5;60.0441_5.1;73.0517_5.2;84.0804_4.9;100.0756_41.2;101.0793_29.3;102.0914_999.0;103.0948_74.9 11 19 209 209_CNP0108568 1.0 0.9654670403907876 InChI=1S/C10H22N2O2/c1-10(2,3)14-9(13)12-8-6-4-5-7-11/h4-8,11H2,1-3H3,(H,12,13) 853.0;653.0;460.0;360.0;908.0;808.0;973.0;918.0;708.0;808.0;908.0 2 39.0236:[C]([C])[C];41.0396:[C]([C])[C];56.0576:[C]([C])([C])[C];57.0698:[C]([C])([C])[C];60.0441:N([C])=[C][O];73.0517:[C]([C])N=[C][O];83.0511:C([C])([C])([C])O[C];84.0804:[C]([C][C][C][N])[C];100.0756:[C][C][C][C]N=[C][O];101.0793:[C][C][C][C]N=[C][O];102.0914:[C][C][C][C]N=[C][O] 202.168127944 CNP0332652 C10H22N2O2 39.0236:[C3H5-2H]+;41.0396:[C3H5]+;56.0576:[C4H9-H]+;57.0698:[C4H9]+;60.0441:[C2H3NO+2H]+H+;73.0517:[C3H5NO+H]+H+;83.0511:[C5H7O]+;84.0804:[C5H10N]+;100.0756:[C5H9NO]+H+;101.0793:[C5H9NO+H]+H+;102.0914:[C5H9NO+2H]+H+ UHFFFAOYSA DPLOGSUBQDREOU 68.4597836690853 39.0236_8.1;41.0396_5.6;56.0576_2.8;57.0698_7.5;60.0441_5.1;73.0517_5.2;83.0511_2.8;84.0804_4.9;100.0756_41.2;101.0793_29.3;102.0914_999.0 11 19 209 209_CNP0332652 0.0567525345638945 1.0 InChI=1S/C18H20Cl2O5/c1-17(18(23)5-3-4-6-18)8-10-7-11(25-9-12(21)24-2)14(19)15(20)13(10)16(17)22/h7,23H,3-6,8-9H2,1-2H3 696.0;1056.0;1672.0;2020.0;1256.0;1156.0;1056.0;2120.0;876.0;2020.0;696.0;1392.0;2120.0;796.0;1156.0;1056.0;796.0;1134.0;1256.0;1156.0 2 57.0715:[C]([C][C])[C];95.0854:[C]1[C][C][C]([C]1)[C][C];105.0331:c1([c])[C][C]([C])C([c]1)=O;121.0286:[c]1[C]C([C])(C([c]1)=O)[C][O];121.0633:[C]1[C][C][C]([C]1)[C]([C])[C]=O;150.0262:c([c][c]O[C]C(=O)O[C])([C])[c];151.0283:c([c][c]O[C]C(=O)O[C])([C])[c];166.9871:[c]1[C]C([C])(C(c1[c]Cl)=O)[C][O];212.953:c1([c]c(c(c([c]1)Cl)Cl)O[C][C]=O)[C];213.9574:c1([c]c(c(c([c]1)Cl)Cl)O[C][C]=O)[C];230.9626:[c]1[c]c(c(c([c]1)Cl)Cl)O[C]C(=O)O[C];241.0207:c1([c]c([c]c(c1[C]=O)Cl)O[C]C(=O)O[C])[C];256.942:c1([c]c(c(c(c1[C]=O)Cl)Cl)O[C]C(=O)[O])[C];257.9419:c1([c]c(c(c(c1[C]=O)Cl)Cl)O[C]C(=O)[O])[C];295.9628:c12[c]c(c(c(c1C(C([C])([C]2)[C][O])=O)Cl)Cl)O[C][C]=O;297.9679:c12[c]c(c(c(c1C(C([C])([C]2)[C][O])=O)Cl)Cl)O[C][C]=O;319.1508:[C]1[C][C]C([C]1)(C2([C])[C]c3[c]c([c][c]c3C2=O)O[C]C(=O)O[C])[O];331.0155:c12[c]c(c(c(c1C(C([C])([C]2)[C][O])=O)Cl)Cl)O[C]C(=O)O[C];331.0525:c1([c]c(c(c([c]1)Cl)Cl)O[C]C(=O)O[C])[C][C]([C])C([C])([C])[O];332.019:c12[c]c(c(c(c1C(C([C])([C]2)[C][O])=O)Cl)Cl)O[C]C(=O)O[C] 386.0687791 CNP0196828 C18H20Cl2O5 57.0715:[C4H8]+H+;95.0854:[C7H10]+H+;105.0331:[C7H6O-H]+;121.0286:[C7H6O2-H]+;121.0633:[C8H10O-H]+;150.0262:[C8H8O3-2H]+;151.0283:[C8H8O3-H]+;166.9871:[C8H6ClO2-2H]+;212.953:[C9H4Cl2O2-H]+;213.9574:[C9H4Cl2O2]+;230.9626:[C9H6Cl2O3-H]+;241.0207:[C11H8ClO4+H]+H+;256.942:[C10H5Cl2O4-2H]+;257.9419:[C10H5Cl2O4-H]+;295.9628:[C13H8Cl2O4-2H]+;297.9679:[C13H8Cl2O4]+;319.1508:[C18H20O5+2H]+H+;331.0155:[C14H12Cl2O5]+H+;331.0525:[C15H16Cl2O4]+H+;332.019:[C14H12Cl2O5+H]+H+ UHFFFAOYSA GJUSBEFYAJEOLG 131.5172906333578 57.0715_5.6;95.0854_7.5;105.0331_7.1;121.0286_63.8;121.0633_6.9;150.0262_56.9;151.0283_15.3;166.9871_6.8;212.953_73.5;213.9574_13.9;230.9626_76.3;241.0207_13.9;256.942_130.4;257.9419_10.7;295.9628_13.3;297.9679_6.7;319.1508_6.1;331.0155_51.3;331.0525_10.4;332.019_13.9 20 47 1034 1034_CNP0196828 1.0 0.8841261706422039 InChI=1S/C18H20Cl2O5/c1-18(10-3-4-11(21)6-10)7-9-5-12(25-8-13(22)24-2)15(19)16(20)14(9)17(18)23/h5,10-11,21H,3-4,6-8H2,1-2H3 1144.0;1256.0;1056.0;1672.0;1144.0;1156.0;1920.0;2120.0;876.0;2020.0;1392.0;1920.0;1156.0;1056.0;796.0;1134.0;1256.0;1156.0 2 57.0715:[C][C][C][C];95.0854:[C]1[C][C]([C][C]1)[C][C];105.0331:c1([c])[C][C]([C])C([c]1)=O;121.0633:[C]1[C][C]([C][C]1)[C]([C])[C]=O;147.0802:c1([c])[C]C([C])([C]([C])[C])C([c]1)=O;150.0262:c([c][c]O[C]C(=O)O[C])([C])[c];151.0283:c([c][c]O[C]C(=O)O[C])([C])[c];167.0332:c1([c])[C]C([C])([C])C(c1[c]Cl)=O;212.953:c1([c]c(c(c([c]1)Cl)Cl)O[C][C]=O)[C];213.9574:c1([c]c(c(c([c]1)Cl)Cl)O[C][C]=O)[C];230.9626:[c]1[c]c(c(c([c]1)Cl)Cl)O[C]C(=O)O[C];241.0207:c1([c]c([c]c(c1[C]=O)Cl)O[C]C(=O)O[C])[C];256.942:c1([c]c(c(c(c1[C]=O)Cl)Cl)O[C]C(=O)[O])[C];257.9419:c1([c]c(c(c(c1[C]=O)Cl)Cl)O[C]C(=O)[O])[C];292.9634:c12[c]c(c(c(c1C(C([C])([C]2)[C][C])=O)Cl)Cl)O[C][C]=O;297.9679:c12[c]c(c(c(c1C([C]([C]2)[C])=O)Cl)Cl)O[C]C(=O)O[C];319.1508:[C]1[C][C]([C][C]1[O])C2([C])[C]c3[c]c([c][c]c3C2=O)O[C]C(=O)O[C];331.0525:c1([c]c(c(c([c]1)Cl)Cl)O[C]C(=O)O[C])[C][C]([C])[C][C][C][O] 386.0687791 CNP0227062 C18H20Cl2O5 57.0715:[C4H7+H]+H+;95.0854:[C7H10]+H+;105.0331:[C7H6O-H]+;121.0633:[C8H10O-H]+;147.0802:[C10H11O]+;150.0262:[C8H8O3-2H]+;151.0283:[C8H8O3-H]+;167.0332:[C9H7ClO]+H+;212.953:[C9H4Cl2O2-H]+;213.9574:[C9H4Cl2O2]+;230.9626:[C9H6Cl2O3-H]+;241.0207:[C11H8ClO4+H]+H+;256.942:[C10H5Cl2O4-2H]+;257.9419:[C10H5Cl2O4-H]+;292.9634:[C14H9Cl2O3-2H]+;297.9679:[C13H9Cl2O4-H]+;319.1508:[C18H20O5+2H]+H+;331.0525:[C15H16Cl2O4]+H+ UHFFFAOYSA MPUAIANXFQMSHQ 116.27787854090842 57.0715_5.6;95.0854_7.5;105.0331_7.1;121.0633_6.9;147.0802_5.6;150.0262_56.9;151.0283_15.3;167.0332_33.3;212.953_73.5;213.9574_13.9;230.9626_76.3;241.0207_13.9;256.942_130.4;257.9419_10.7;292.9634_138.8;297.9679_6.7;319.1508_6.1;331.0525_10.4 18 47 1034 1034_CNP0227062 0.022068357237520052 0.7387479874555959 InChI=1S/C16H19ClN2O5S/c1-9(2)8-25(22,23)19-10(3)15-13(16(20)21)14(18-24-15)11-4-6-12(17)7-5-11/h4-7,9-10,19H,8H2,1-3H3,(H,20,21) 272.0;870.0;348.0;827.0;970.0;1567.0;1567.0;1529.0;372.0;1572.0;2449.0;2580.0;1672.0;1572.0;2543.0;1629.0;820.0 2 57.0715:[C]([C])([C])[C];105.0331:[C]([C])([C])[C][S]=O;121.0286:[C]([C])([C])[C][S](=O)=O;121.0633:[C]([C])([C])[C]S([N])=O;147.0802:[C]([C])([C])[C]S([N][C][C])=O;149.0232:[C]([C])([c]o)[N]S([C])(=O)=O;150.0262:[C]([C])([c]o)[N]S([C])(=O)=O;151.0283:[C]([C])c1c(c(-[c])no1)C(=O)[O];164.9879:[c]1[c]c([c][c]c1Cl)-[c]no[c];166.9871:[c]([c][c]-[c][c]C(=O)[O])c([c])Cl;167.0332:[C]([C])(c1c(c(-[c])no1)C(=O)[O])[N];183.0014:[c]([c][c]-c([c]C(=O)[O])[n])c([c])Cl;205.086:[c][c]c([c][c])-c1c(c([C][C])on1)C(=O)[O];221.0177:[C]([C])(c1c([c]no1)C(=O)[O])[N][S](=O)=O;331.0155:[c]1[c]c([c][c]c1Cl)-c2c(c([C]([C])[N][S](=O)=O)on2)C(=O)[O];331.0525:[c]([c][c]-[c]c([c][C]([C])[N]S([C][C]([C])[C])(=O)=O)C(=O)[O])[c]Cl;332.019:[c]([c][c]-c1c(c([C]([C])[N]S([C])(=O)=O)on1)C(=O)[O])c([c])Cl 386.070320388 CNP0015414 C16H19ClN2O5S 57.0715:[C4H9]+;105.0331:[C4H9OS]+;121.0286:[C4H9O2S]+;121.0633:[C4H10NOS]+H+;147.0802:[C6H14NOS-H]+;149.0232:[C4H7NO3S]+;150.0262:[C4H7NO3S]+H+;151.0283:[C7H5NO3]+;164.9879:[C8H4ClNO]+;166.9871:[C8H4ClO2]+;167.0332:[C7H6N2O3]+H+;183.0014:[C8H4ClNO2+H]+H+;205.086:[C11H9NO3+H]+H+;221.0177:[C6H6N2O5S+2H]+H+;331.0155:[C12H10ClN2O5S+H]+H+;331.0525:[C14H17ClNO4S]+H+;332.019:[C12H11ClN2O5S+H]+H+ UHFFFAOYSA KDTYCXNDLQFGER 97.15813377100577 57.0715_5.6;105.0331_7.1;121.0286_63.8;121.0633_6.9;147.0802_5.6;149.0232_999.0;150.0262_56.9;151.0283_15.3;164.9879_8.7;166.9871_6.8;167.0332_33.3;183.0014_6.2;205.086_9.6;221.0177_6.2;331.0155_51.3;331.0525_10.4;332.019_13.9 17 47 1034 1034_CNP0015414 0.018162985397204835 0.6666726827576186 InChI=1S/C18H20Cl2O5/c1-7-5-10(21)12-8(2)6-11(24-17(23)18(4,19)20)14-9(3)16(22)25-15(14)13(7)12/h5,9,11,13-15H,6H2,1-4H3 1520.0;1044.0;2032.0;696.0;1056.0;2020.0;1920.0;876.0;1920.0;1044.0;708.0;1044.0;1244.0;1508.0;1056.0;1392.0 2 57.0715:[C]([C])[C][C];105.0331:[C]1=[C]C(C(=[C][C])[C]1)=O;121.0286:[C]([C])[C]([C]C([C])=O)[C][O];121.0633:C1([C])=[C]C(C(=[C][C])[C]1)=O;147.0802:C1([C])=[C]C(C(=C([C])[C][C])[C]1)=O;149.0232:[C]([C])[C]([C]C([C])=O)[C]O[C]=O;150.0262:[C]([C])[C]([C]C([C])=O)[C]O[C]=O;151.0283:[C]([C])[C]([C]C([C])=O)[C]O[C]=O;167.0332:[C]1([C])[C]([C]([C])O[C]=O)[C]OC1=O;183.0014:[C][C][C]OC(C([C])(Cl)Cl)=O;205.086:C=1([C])[C][C][C]2[C]([C])C(=O)O[C]2[C]C1[C]=O;221.0177:C([C])([C][C]OC(C([C])(Cl)Cl)=O)=[C][C];319.1508:C1([C])=[C]C(C2=C([C])[C][C]([C]3[C]([C])C(=O)O[C]3[C]12)OC([C][C])=O)=O;331.0155:[C]=1[C][C]([C]2[C]([C])C(=O)O[C]2[C]C1[C]=O)OC(C([C])(Cl)Cl)=O;331.0525:C1([C])=[C]C(C2=C([C])[C][C]([C][C]([C]12)[O])OC(C([C])(Cl)Cl)=O)=O;332.019:[C]=1[C][C]([C]2[C]([C])C(=O)O[C]2[C]C1[C]=O)OC(C([C])(Cl)Cl)=O 386.0687790999999 CNP0380578 C18H20Cl2O5 57.0715:[C4H6+2H]+H+;105.0331:[C7H5O]+;121.0286:[C7H6O2-H]+;121.0633:[C8H8O]+H+;147.0802:[C10H11O]+;149.0232:[C8H6O3-H]+;150.0262:[C8H6O3]+;151.0283:[C8H6O3]+H+;167.0332:[C8H9O4-2H]+;183.0014:[C6H6Cl2O2+2H]+H+;205.086:[C12H13O3]+;221.0177:[C9H10Cl2O2]+H+;319.1508:[C18H20O5+2H]+H+;331.0155:[C14H13Cl2O5]+;331.0525:[C15H16Cl2O4]+H+;332.019:[C14H13Cl2O5]+H+ UHFFFAOYSA QDLWVCARPPNRNL 87.67898497555406 57.0715_5.6;105.0331_7.1;121.0286_63.8;121.0633_6.9;147.0802_5.6;149.0232_999.0;150.0262_56.9;151.0283_15.3;167.0332_33.3;183.0014_6.2;205.086_9.6;221.0177_6.2;319.1508_6.1;331.0155_51.3;331.0525_10.4;332.019_13.9 16 47 1034 1034_CNP0380578 0.05196255594895818 0.6319022568063712 InChI=1S/C19H17NO6S/c1-27-10-15(18(22)23)20-17(21)9-25-11-6-7-13-12-4-2-3-5-14(12)19(24)26-16(13)8-11/h2-8,15H,9-10H2,1H3,(H,20,21)(H,22,23)/p-1 708.0;405.0;820.0;1044.0;1144.0;1596.0;1584.0;1496.0;1672.0;1784.0;1496.0 2 105.0331:[c]1[c][c][c]c([c]1)c=O;121.0286:[C]([C]S[C])C(=O)[O];149.0232:[C]([C][S])(C(=O)[O])N=[C][O-];150.0262:[c]1[c]c([c]c([c]1)oc=O)O[C];151.0283:[c]1[c]c([c]c([c]1)oc=O)O[C];167.0332:c([c])([c])O[C]C(=N[C]C(=O)[O])[O-];183.0014:[c]([c])c1[c]c2[c][c]c([c]c2oc1=O)[O];201.0097:[c]([c])O[C]C(=N[C]([C][S])C(=O)[O])[O-];331.0155:[c]1[c]c([c]c2c1c([c])[c]c(=O)o2)O[C]C(=N[C]([C][S])C(=O)[O])[O-];331.0525:[c]1[c]c([c]c2c1c([c])[c]c(=O)o2)O[C][C]=N[C]([C]S[C])C(=O)[O];332.019:[c]1[c]c([c]c2c1c([c])[c]c(=O)o2)O[C]C(=N[C]([C][S])C(=O)[O])[O-] 386.07038181191 CNP0034041 C19H16NO6S- 105.0331:[C7H4O]+H+;121.0286:[C4H7O2S+H]+H+;149.0232:[C4H4NO3S+2H]+H+;150.0262:[C8H5O3]+H+;151.0283:[C8H5O3+H]+H+;167.0332:[C7H6NO4-H]+;183.0014:[C11H5O3-2H]+;201.0097:[C7H7NO4S]+;331.0155:[C15H10NO6S-H]+;331.0525:[C16H13NO5S]+;332.019:[C15H10NO6S]+ UHFFFAOYSA STJXTOCYHXHJNI 83.10607276027822 105.0331_7.1;121.0286_63.8;149.0232_999.0;150.0262_56.9;151.0283_15.3;167.0332_33.3;183.0014_6.2;201.0097_11.9;331.0155_51.3;331.0525_10.4;332.019_13.9 11 47 1034 1034_CNP0034041 0.01713920885508115 0.5019840635950135 InChI=1S/C20H19O4PS/c1-17-12-14-20(15-13-17)26(22,23)24-16-25(21,18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-15H,16H2,1H3 1488.0;1488.0;1584.0;1672.0;1746.0;1324.0;1572.0;1784.0 2 149.0232:[c]1[c][c][c]c([c]1)[P]([c][c])=O;150.0262:[c]1[c][c][c]c([c]1)[P]([c][c])=O;151.0283:[c]1[c][c][c]c([c]1)P([C])([c])=O;167.0332:[c]1[c][c][c]c([c]1)P([C][O])([c])=O;205.086:[c]1[c][c][c]c([c]1)P([C])(c([c][c])[c][c])=O;331.0155:[c]1[c][c][c]c([c]1)P([C]OS(c2[c][c][c][c][c]2)(=O)=O)([c][c][c])=O;331.0525:[c]1[c][c][c]c([c]1)P([C]OS(c2[c][c]c([C])[c][c]2)=O)([c][c][c])=O;332.019:[c]1[c][c][c]c([c]1)P([C]OS(c([c])[c])(=O)=O)(c2[c][c][c][c][c]2)=O 386.074166718 CNP0044427 C20H19O4PS 149.0232:[C8H6OP]+;150.0262:[C8H6OP]+H+;151.0283:[C8H7OP]+H+;167.0332:[C8H7O2P]+H+;205.086:[C12H11OP+2H]+H+;331.0155:[C16H13O4PS-H]+;331.0525:[C17H16O3PS]+;332.019:[C16H14O4PS-H]+ UHFFFAOYSA HKKRDUYSXQTLDH 66.01958398513935 149.0232_999.0;150.0262_56.9;151.0283_15.3;167.0332_33.3;205.086_9.6;331.0155_51.3;331.0525_10.4;332.019_13.9 8 47 1034 1034_CNP0044427 0.015645962627482097 0.4751957139771656 InChI=1S/C24H15ClO3/c1-14-23-20(21(13-27-23)16-7-9-17(25)10-8-16)11-19-18(12-22(26)28-24(14)19)15-5-3-2-4-6-15/h2-13H,1H3 1572.0;1772.0;1572.0;2448.0;2548.0;1672.0;1320.0;1572.0;2120.0;1572.0 2 105.0331:[c]([C])c1c([c])[c][c]o1;121.0286:[c]([C])c1[c][c][c]c(=O)o1;149.0232:[c]1[c]c([c][c]c1Cl)-[c][c][c];150.0262:[c]1[c]c([c][c]c1Cl)-[c][c][c];183.0014:c1([C])c2c([c][c]c1oc=O)c([c]o2)-[c];201.0097:[c]1[c]c([c][c]c1Cl)-c2[c]oc([c])c2[c];221.0177:c1([C])c2c([c]c3c([c]c(=O)oc13)-[c][c])[c][c]o2;331.0155:[c]([c])[c]-c1[c]c(=O)oc2[c]c3c([c]c12)c([c]o3)-c4[c][c]c([c][c]4)Cl;331.0525:[c]1[c][c][c]c([c]1)-[c]c2[c]c3c([c]oc3[c]c2o)-c4[c][c]c([c][c]4)Cl;332.019:[c]([c])[c]-c1[c]c(=O)oc2[c]c3c([c]c12)c([c]o3)-c4[c][c]c([c][c]4)Cl 386.07097202000006 CNP0203866 C24H15ClO3 105.0331:[C7H5O]+;121.0286:[C7H4O2]+H+;149.0232:[C9H5Cl]+H+;150.0262:[C9H5Cl+H]+H+;183.0014:[C11H5O3-2H]+;201.0097:[C12H6ClO]+;221.0177:[C14H7O3-2H]+;331.0155:[C20H9ClO3-H]+;331.0525:[C21H11ClO2]+H+;332.019:[C20H9ClO3]+ UHFFFAOYSA GXEDEXUCTPIRNT 62.496452822860846 105.0331_7.1;121.0286_63.8;149.0232_999.0;150.0262_56.9;183.0014_6.2;201.0097_11.9;221.0177_6.2;331.0155_51.3;331.0525_10.4;332.019_13.9 10 47 1034 1034_CNP0203866 0.015781213358263938 0.469190296952742 InChI=1S/C24H15ClO3/c1-14-11-20-23(18(12-21(26)28-20)15-5-3-2-4-6-15)24-22(14)19(13-27-24)16-7-9-17(25)10-8-16/h2-13H,1H3 1572.0;1772.0;1932.0;2579.0;2679.0;1672.0;1320.0;1572.0;2120.0;1572.0 2 105.0331:c([C])([c])c1[c][c]o[c]1;121.0286:[c]([c])c([c])-[c][c]c(=O)o;149.0232:[c]1[c]c([c][c]c1Cl)-c([c])[c];150.0262:[c]1[c]c([c][c]c1Cl)-c([c])[c];183.0014:c1([C])[c]c([c]c2c1c([c]o2)-[c])oc=O;201.0097:[c]1[c]c([c][c]c1Cl)-c2[c]o[c]c2[c][c];221.0177:c1([C])[c]c2c(c([c]c(=O)o2)-[c][c])c3c1[c][c]o3;331.0155:[c]([c])[c]-c1[c]c(=O)oc2[c][c]c3c([c]oc3c12)-c4[c][c]c([c][c]4)Cl;331.0525:[c]1[c][c][c]c([c]1)-[c]c2c([c][c]c3c([c]oc32)-c4[c][c]c([c][c]4)Cl)o;332.019:[c]([c])[c]-c1[c]c(=O)oc2[c][c]c3c([c]oc3c12)-c4[c][c]c([c][c]4)Cl 386.07097202000006 CNP0366492 C24H15ClO3 105.0331:[C7H5O]+;121.0286:[C7H4O2]+H+;149.0232:[C9H5Cl]+H+;150.0262:[C9H5Cl+H]+H+;183.0014:[C11H5O3-2H]+;201.0097:[C12H6ClO]+;221.0177:[C14H7O3-2H]+;331.0155:[C20H9ClO3-H]+;331.0525:[C21H11ClO2]+H+;332.019:[C20H9ClO3]+ UHFFFAOYSA ZAUSEHWNOJJGFX 61.70663664668521 105.0331_7.1;121.0286_63.8;149.0232_999.0;150.0262_56.9;183.0014_6.2;201.0097_11.9;221.0177_6.2;331.0155_51.3;331.0525_10.4;332.019_13.9 10 47 1034 1034_CNP0366492 0.015737009282559923 0.4276740909774327 InChI=1S/C17H23BrO5/c1-9(19)22-11-7-10-12(8-21-15(10)20)23-17(4)6-5-13(18)16(2,3)14(11)17/h7,11-14H,5-6,8H2,1-4H3 1072.0;1756.0;1592.0;1492.0;1144.0;1504.0;1256.0;908.0;808.0;1244.0;1256.0 2 57.0715:[C]([C])([C])[C];150.0262:C1(=[C])[C]([C]OC1=O)O[C]([C])[C];151.0283:C1(=[C])[C]([C]OC1=O)O[C]([C])[C];164.9879:[C]([C][C]Br)[C]([C])[O];166.9871:C1(=[C][C]O[C]=O)[C]([C]OC1=O)[O];167.0332:C([C])(=O)O[C][C]=C1[C][C]OC1=O;205.086:C12=[C][C][C]([C]([C])[C])[C]([C])O[C]2[C]OC1=O;221.0177:C([C])(=O)O[C][C]C([C])([C])[C]Br;331.0155:[C]([C][C]Br)C1([C])[C][C]([C]=C2[C]([C]OC2=O)O1)O[C]=O;331.0525:[C]1[C][C]([C]([C])[C]2[C]([C]=C3[C]([C]OC3=O)OC12[C])[O])Br;332.019:[C]([C][C]Br)C1([C])[C][C]([C]=C2[C]([C]OC2=O)O1)O[C]=O 386.072885936 CNP0436228 C17H23BrO5 57.0715:[C4H7+H]+H+;150.0262:[C8H8O3-2H]+;151.0283:[C8H8O3-H]+;164.9879:[C5H8BrO+H]+H+;166.9871:[C7H5O5-2H]+;167.0332:[C8H8O4-H]+;205.086:[C12H15O3-2H]+;221.0177:[C8H12BrO2+H]+H+;331.0155:[C13H14BrO5+H]+H+;331.0525:[C14H17BrO4+2H]+H+;332.019:[C13H14BrO5+2H]+H+ UHFFFAOYSA YNVBWSHHSHMWRT 56.24653771943612 57.0715_5.6;150.0262_56.9;151.0283_15.3;164.9879_8.7;166.9871_6.8;167.0332_33.3;205.086_9.6;221.0177_6.2;331.0155_51.3;331.0525_10.4;332.019_13.9 11 47 1034 1034_CNP0436228 0.020461166724731358 0.4078806366794805 InChI=1S/C18H14N2O8/c21-14-6-9-5-13(18(27)28)20(12(9)7-15(14)22)2-1-8-3-10(16(23)24)19-11(4-8)17(25)26/h1-3,6-7,11,13H,4-5H2,(H,23,24)(H,25,26)(H,27,28) 1396.0;653.0;1363.0;708.0;708.0;1656.0;448.0;1291.0 2 105.0331:C1([C])=[C][C]C([C]=[C]1)=O;121.0286:C1([C])=[C]C(C([C]=[C]1)=O)=O;149.0232:[C](=[C]C(=[C]C(C([O])=O)=[N])[C])[N];150.0262:[C]1=[C]C([C]=O)=N[C]([C]1)C(=O)[O];151.0283:[C]1=[C]C([C]=O)=N[C]([C]1)C(=O)[O];167.0332:[C]1=[C]C(C([O])=O)=N[C]([C]1)C(=O)[O];205.086:[C](=[C])N1C2=[C]C([C][C]=C2[C][C]1C(=O)[O])=O;331.0525:[C](=[C][C]=[C]C(C([O])=O)=N[C]C(=O)[O])N1[C]C([C][C]1C(=O)[O])=[C][C]=O 386.075015408 CNP0285486 C18H14N2O8 105.0331:[C7H4O]+H+;121.0286:[C7H4O2]+H+;149.0232:[C7H6N2O2-H]+;150.0262:[C7H4NO3]+;151.0283:[C7H4NO3]+H+;167.0332:[C7H6NO4-H]+;205.086:[C11H8NO3+2H]+H+;331.0525:[C15H11N2O7]+ UHFFFAOYSA WAVPHGICHZOYMQ 53.64335623789426 105.0331_7.1;121.0286_63.8;149.0232_999.0;150.0262_56.9;151.0283_15.3;167.0332_33.3;205.086_9.6;331.0525_10.4 8 47 1034 1034_CNP0285486 0.01569722923540573 0.4078806366794805 InChI=1S/C18H16N2O8/c21-14-6-9-5-13(18(27)28)20(12(9)7-15(14)22)2-1-8-3-10(16(23)24)19-11(4-8)17(25)26/h1-3,6-7,11,13,19,23-24H,4-5H2,(H,25,26)(H,27,28)/p-2 1396.0;653.0;1363.0;708.0;708.0;1656.0;448.0;1291.0 2 105.0331:C1([C])=[C][C]C([C]=[C]1)=O;121.0286:C1([C])=[C]C(C([C]=[C]1)=O)=O;149.0232:[C](=[C]C(=[C]C(=C([O-])[O-])[N])[C])[N];150.0262:[C]1=[C]C(=C([O-])[O-])[N][C]([C]1)[C]=O;151.0283:[C]1=[C]C(=C([O-])[O-])[N][C]([C]1)[C]=O;167.0332:[C]1=[C]C(=C([O-])[O-])[N][C]([C]1)C(=O)[O];205.086:[C](=[C])N1C2=[C]C([C][C]=C2[C][C]1C(=O)[O])=O;331.0525:[C](=[C][C]=[C]C(=C([O-])[O-])[N][C]C(=O)[O])N1[C]C([C][C]1C(=O)[O])=[C][C]=O 386.0761125678199 CNP0310848 C18H14N2O8-2 105.0331:[C7H4O]+H+;121.0286:[C7H4O2]+H+;149.0232:[C7H6N2O2-H]+;150.0262:[C7H4NO3]+;151.0283:[C7H4NO3]+H+;167.0332:[C7H6NO4-H]+;205.086:[C11H8NO3+2H]+H+;331.0525:[C15H11N2O7]+ UHFFFAOYSA PHGYRWDYJWBGFA 53.64335623789426 105.0331_7.1;121.0286_63.8;149.0232_999.0;150.0262_56.9;151.0283_15.3;167.0332_33.3;205.086_9.6;331.0525_10.4 8 47 1034 1034_CNP0310848 0.015729145213300343 0.1612451060529758 InChI=1S/C14H17N3O8S/c1-6(18)23-9-5-22-13(17-14(21)16-10(26)4-15-17)12(25-8(3)20)11(9)24-7(2)19/h4,9,11-13H,5H2,1-3H3,(H,16,21,26)/p-1 796.0;908.0;1268.0;1056.0;1156.0 2 166.9871:c1([c]nn([C]([C])[O])c(n1)[O-])=S;183.0014:c1([c]nn([C]([C])O[C])c(n1)[O-])=S;201.0097:c1([c]nn([C]([C][O])O[C])c(n1)[O-])=S;241.0207:C([C])(=O)O[C][C](n1c(nc([c]n1)=S)[O-])O[C];331.0525:C([C])(=O)O[C]1[C]([C]([C]O[C]1n2c(nc([c]n2)=S)[O-])O[C]=O)[O] 386.06635905191 CNP0034821 C14H16N3O8S- 166.9871:[C5H3N3O2S-2H]+;183.0014:[C6H5N3O2S]+;201.0097:[C6H5N3O3S+H]+H+;241.0207:[C8H8N3O4S-H]+;331.0525:[C11H10N3O7S+2H]+H+ UHFFFAOYSA NZFFGFFXGOVKBU 21.206519475975824 166.9871_6.8;183.0014_6.2;201.0097_11.9;241.0207_13.9;331.0525_10.4 5 47 1034 1034_CNP0034821 0.01259912220555534 1.0 InChI=1S/C18H20Cl2O5/c1-7-5-10(21)12-8(2)6-11(24-17(23)18(4,19)20)14-9(3)16(22)25-15(14)13(7)12/h5,9,11,13-15H,6H2,1-4H3 1404.0;1144.0;2032.0;1639.0;2020.0;1044.0;1920.0;1144.0;1244.0;1056.0 2 67.0541:C([C])(=[C])[C][C];107.0489:[C]1=[C]C(C(=[C][C])[C]1)=O;121.0286:[C]([C])[C]([C]C([C])=O)[C][O];121.0996:C1([C])=[C][C]C(=C([C])[C])[C]1;149.0233:[C]([C])[C]([C]C([C])=O)[C]O[C]=O;150.0271:[C]([C])[C]([C]C([C])=O)[C]O[C]=O;167.0322:[C]1([C])[C]([C]([C])O[C]=O)[C]OC1=O;205.0836:C=1([C])[C][C][C]2[C]([C])C(=O)O[C]2[C]C1[C]=O;331.015:[C]=1[C][C]([C]2[C]([C])C(=O)O[C]2[C]C1[C]=O)OC(C([C])(Cl)Cl)=O;333.0145:[C]=1[C][C]([C]2[C]([C])C(=O)O[C]2[C]C1[C]=O)OC(C([C])(Cl)Cl)=O 386.0687790999999 CNP0380578 C18H20Cl2O5 67.0541:[C5H6]+H+;107.0489:[C7H5O+H]+H+;121.0286:[C7H6O2-H]+;121.0996:[C9H10+2H]+H+;149.0233:[C8H6O3-H]+;150.0271:[C8H6O3]+;167.0322:[C8H9O4-2H]+;205.0836:[C12H13O3]+;331.015:[C14H13Cl2O5]+;333.0145:[C14H13Cl2O5+H]+H+ UHFFFAOYSA QDLWVCARPPNRNL 67.32650425983272 67.0541_22.5;107.0489_27.1;121.0286_27.5;121.0996_20.4;149.0233_999.0;150.0271_66.6;167.0322_45.8;205.0836_17.5;331.015_22.5;333.0145_37.0 10 24 1053 1053_CNP0380578 1.0 0.9422028328314648 InChI=1S/C18H20Cl2O5/c1-18(10-3-4-11(21)6-10)7-9-5-12(25-8-13(22)24-2)15(19)16(20)14(9)17(18)23/h5,10-11,21H,3-4,6-8H2,1-2H3 708.0;1572.0;1256.0;2120.0;1920.0;1156.0;796.0;1256.0 2 67.0541:[C]1[C][C][C][C]1;107.0489:c1([c])[C][C]([C])C([c]1)=O;150.0271:c([c][c]O[C]C(=O)O[C])([C])[c];167.0322:c1([c])[C]C([C])([C])C(c1[c]Cl)=O;212.9518:c1([c]c(c(c([c]1)Cl)Cl)O[C][C]=O)[C];230.9629:[c]1[c]c(c(c([c]1)Cl)Cl)O[C]C(=O)O[C];256.9409:c1([c]c(c(c(c1[C]=O)Cl)Cl)O[C]C(=O)[O])[C];292.9641:c12[c]c(c(c(c1C(C([C])([C]2)[C][C])=O)Cl)Cl)O[C][C]=O 386.0687791 CNP0227062 C18H20Cl2O5 67.0541:[C5H7]+;107.0489:[C7H6O]+H+;150.0271:[C8H8O3-2H]+;167.0322:[C9H7ClO]+H+;212.9518:[C9H4Cl2O2-H]+;230.9629:[C9H6Cl2O3-H]+;256.9409:[C10H5Cl2O4-2H]+;292.9641:[C14H9Cl2O3-2H]+ UHFFFAOYSA MPUAIANXFQMSHQ 63.43522303825407 67.0541_22.5;107.0489_27.1;150.0271_66.6;167.0322_45.8;212.9518_50.0;230.9629_50.0;256.9409_79.1;292.9641_70.8 8 24 1053 1053_CNP0227062 0.045563794978137166 0.899076182895521 InChI=1S/C16H19ClN2O5S/c1-9(2)8-25(22,23)19-10(3)15-13(16(20)21)14(18-24-15)11-4-6-12(17)7-5-11/h4-7,9-10,19H,8H2,1-3H3,(H,20,21) 1762.0;970.0;348.0;1567.0;372.0;1567.0;2168.0;1629.0 2 67.0541:[c]([c])[c][c][c];107.0489:[C]([C])([C])[C][S]=O;121.0286:[C]([C])([C])[C][S](=O)=O;149.0233:[C]([C])([c]o)[N]S([C])(=O)=O;150.0271:[C]([C])([c]o)[N]S([C])(=O)=O;167.0322:[c]1[c]c([c][c]c1Cl)-[c][c][C][O];205.0836:[c][c]c([c][c])-c1c(c([C][C])on1)C(=O)[O];331.015:[c]1[c]c([c][c]c1Cl)-c2c(c([C]([C])[N][S](=O)=O)on2)C(=O)[O] 386.070320388 CNP0015414 C16H19ClN2O5S 67.0541:[C5H4+2H]+H+;107.0489:[C4H9OS+H]+H+;121.0286:[C4H9O2S]+;149.0233:[C4H7NO3S]+;150.0271:[C4H7NO3S]+H+;167.0322:[C9H5ClO+2H]+H+;205.0836:[C11H9NO3+H]+H+;331.015:[C12H10ClN2O5S+H]+H+ UHFFFAOYSA KDTYCXNDLQFGER 60.53165645762944 67.0541_22.5;107.0489_27.1;121.0286_27.5;149.0233_999.0;150.0271_66.6;167.0322_45.8;205.0836_17.5;331.015_22.5 8 24 1053 1053_CNP0015414 0.017402816170655696 0.8634344801712507 InChI=1S/C18H20Cl2O5/c1-17(18(23)5-3-4-6-18)8-10-7-11(25-9-12(21)24-2)14(19)15(20)13(10)16(17)22/h7,23H,3-6,8-9H2,1-2H3 708.0;1572.0;2020.0;696.0;2120.0;1156.0;796.0;1256.0 2 67.0541:[C]1[C][C][C][C]1;107.0489:c1([c])[C][C]([C])C([c]1)=O;121.0286:[c]1[C]C([C])(C([c]1)=O)[C][O];150.0271:c([c][c]O[C]C(=O)O[C])([C])[c];212.9518:c1([c]c(c(c([c]1)Cl)Cl)O[C][C]=O)[C];230.9629:[c]1[c]c(c(c([c]1)Cl)Cl)O[C]C(=O)O[C];256.9409:c1([c]c(c(c(c1[C]=O)Cl)Cl)O[C]C(=O)[O])[C];331.015:c12[c]c(c(c(c1C(C([C])([C]2)[C][O])=O)Cl)Cl)O[C]C(=O)O[C] 386.0687791 CNP0196828 C18H20Cl2O5 67.0541:[C5H7]+;107.0489:[C7H6O]+H+;121.0286:[C7H6O2-H]+;150.0271:[C8H8O3-2H]+;212.9518:[C9H4Cl2O2-H]+;230.9629:[C9H6Cl2O3-H]+;256.9409:[C10H5Cl2O4-2H]+;331.015:[C14H12Cl2O5]+H+ UHFFFAOYSA GJUSBEFYAJEOLG 58.13202520733616 67.0541_22.5;107.0489_27.1;121.0286_27.5;150.0271_66.6;212.9518_50.0;230.9629_50.0;256.9409_79.1;331.015_22.5 8 24 1053 1053_CNP0196828 0.04629129265514888 0.8218252566018421 InChI=1S/C19H17NO6S/c1-27-10-15(18(22)23)20-17(21)9-25-11-6-7-13-12-4-2-3-5-14(12)19(24)26-16(13)8-11/h2-8,15H,9-10H2,1H3,(H,20,21)(H,22,23)/p-1 1156.0;405.0;820.0;1596.0;1044.0;1672.0 2 107.0489:[c]1[c]c([c][c][c]1)O[C];121.0286:[C]([C]S[C])C(=O)[O];149.0233:[C]([C][S])(C(=O)[O])N=[C][O-];150.0271:[c]1[c]c([c]c([c]1)oc=O)O[C];167.0322:c([c])([c])O[C]C(=N[C]C(=O)[O])[O-];331.015:[c]1[c]c([c]c2c1c([c])[c]c(=O)o2)O[C]C(=N[C]([C][S])C(=O)[O])[O-] 386.07038181191 CNP0034041 C19H16NO6S- 107.0489:[C7H5O+H]+H+;121.0286:[C4H7O2S+H]+H+;149.0233:[C4H4NO3S+2H]+H+;150.0271:[C8H5O3]+H+;167.0322:[C7H6NO4-H]+;331.015:[C15H10NO6S-H]+ UHFFFAOYSA STJXTOCYHXHJNI 55.33062163944204 107.0489_27.1;121.0286_27.5;149.0233_999.0;150.0271_66.6;167.0322_45.8;331.015_22.5 6 24 1053 1053_CNP0034041 0.01685956701490835 0.7019812429648479 InChI=1S/C18H14N2O8/c21-14-6-9-5-13(18(27)28)20(12(9)7-15(14)22)2-1-8-3-10(16(23)24)19-11(4-8)17(25)26/h1-3,6-7,11,13H,4-5H2,(H,23,24)(H,25,26)(H,27,28) 1101.0;1596.0;653.0;1363.0;708.0;448.0;1291.0 2 67.0541:[C]=[C]C(=[C])[C];107.0489:C1([C])=[C][C]C([C]=[C]1)=O;121.0286:C1([C])=[C]C(C([C]=[C]1)=O)=O;149.0233:[C](=[C]C(=[C]C(C([O])=O)=[N])[C])[N];150.0271:[C]1=[C]C([C]=O)=N[C]([C]1)C(=O)[O];167.0322:[C]1=[C]C(C([O])=O)=N[C]([C]1)C(=O)[O];205.0836:[C](=[C])N1C2=[C]C([C][C]=C2[C][C]1C(=O)[O])=O 386.075015408 CNP0285486 C18H14N2O8 67.0541:[C5H5+H]+H+;107.0489:[C7H4O+2H]+H+;121.0286:[C7H4O2]+H+;149.0233:[C7H6N2O2-H]+;150.0271:[C7H4NO3]+;167.0322:[C7H6NO4-H]+;205.0836:[C11H8NO3+2H]+H+ UHFFFAOYSA WAVPHGICHZOYMQ 47.261943144795495 67.0541_22.5;107.0489_27.1;121.0286_27.5;149.0233_999.0;150.0271_66.6;167.0322_45.8;205.0836_17.5 7 24 1053 1053_CNP0285486 0.01585988875958852 0.7019812429648479 InChI=1S/C18H16N2O8/c21-14-6-9-5-13(18(27)28)20(12(9)7-15(14)22)2-1-8-3-10(16(23)24)19-11(4-8)17(25)26/h1-3,6-7,11,13,19,23-24H,4-5H2,(H,25,26)(H,27,28)/p-2 1101.0;1596.0;653.0;1363.0;708.0;448.0;1291.0 2 67.0541:[C]=[C]C(=[C])[C];107.0489:C1([C])=[C][C]C([C]=[C]1)=O;121.0286:C1([C])=[C]C(C([C]=[C]1)=O)=O;149.0233:[C](=[C]C(=[C]C(=C([O-])[O-])[N])[C])[N];150.0271:[C]1=[C]C(=C([O-])[O-])[N][C]([C]1)[C]=O;167.0322:[C]1=[C]C(=C([O-])[O-])[N][C]([C]1)C(=O)[O];205.0836:[C](=[C])N1C2=[C]C([C][C]=C2[C][C]1C(=O)[O])=O 386.0761125678199 CNP0310848 C18H14N2O8-2 67.0541:[C5H5+H]+H+;107.0489:[C7H4O+2H]+H+;121.0286:[C7H4O2]+H+;149.0233:[C7H6N2O2-H]+;150.0271:[C7H4NO3]+;167.0322:[C7H6NO4-H]+;205.0836:[C11H8NO3+2H]+H+ UHFFFAOYSA PHGYRWDYJWBGFA 47.261943144795495 67.0541_22.5;107.0489_27.1;121.0286_27.5;149.0233_999.0;150.0271_66.6;167.0322_45.8;205.0836_17.5 7 24 1053 1053_CNP0310848 0.015916267532798758 0.6831620702681805 InChI=1S/C20H19O4PS/c1-17-12-14-20(15-13-17)26(22,23)24-16-25(21,18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-15H,16H2,1H3 1224.0;1488.0;1672.0;1488.0;1572.0;1784.0 2 67.0541:[c][c]c([C])[c];149.0233:[c]1[c][c][c]c([c]1)[P]([c][c])=O;150.0271:[c]1[c][c][c]c([c]1)[P]([c][c])=O;167.0322:[c]1[c][c][c]c([c]1)P([C][O])([c])=O;205.0836:[c]1[c][c][c]c([c]1)P([C])(c([c][c])[c][c])=O;331.015:[c]1[c][c][c]c([c]1)P([C]OS(c2[c][c][c][c][c]2)(=O)=O)([c][c][c])=O 386.074166718 CNP0044427 C20H19O4PS 67.0541:[C5H6]+H+;149.0233:[C8H6OP]+;150.0271:[C8H6OP]+H+;167.0322:[C8H7O2P]+H+;205.0836:[C12H11OP+2H]+H+;331.015:[C16H13O4PS-H]+ UHFFFAOYSA HKKRDUYSXQTLDH 45.9949140340668 67.0541_22.5;149.0233_999.0;150.0271_66.6;167.0322_45.8;205.0836_17.5;331.015_22.5 6 24 1053 1053_CNP0044427 0.015236981533308987 0.5269510011497383 InChI=1S/C24H15ClO3/c1-14-23-20(21(13-27-23)16-7-9-17(25)10-8-16)11-19-18(12-22(26)28-24(14)19)15-5-3-2-4-6-15/h2-13H,1H3 1324.0;1672.0;1572.0;2448.0;1672.0;2548.0 2 67.0541:[c]([c][c][c])[c];107.0489:[c]([C])c1c([c])[c][c]o1;121.0286:[c]([C])c1[c][c][c]c(=O)o1;149.0233:[c]1[c]c([c][c]c1Cl)-[c][c][c];150.0271:[c]1[c]c([c][c]c1Cl)-[c][c][c];331.015:[c]([c])[c]-c1[c]c(=O)oc2[c]c3c([c]c12)c([c]o3)-c4[c][c]c([c][c]4)Cl 386.07097202000006 CNP0203866 C24H15ClO3 67.0541:[C5H5+H]+H+;107.0489:[C7H5O+H]+H+;121.0286:[C7H4O2]+H+;149.0233:[C9H5Cl]+H+;150.0271:[C9H5Cl+H]+H+;331.015:[C20H9ClO3-H]+ UHFFFAOYSA GXEDEXUCTPIRNT 35.47776882363097 67.0541_22.5;107.0489_27.1;121.0286_27.5;149.0233_999.0;150.0271_66.6;331.015_22.5 6 24 1053 1053_CNP0203866 0.014364399716420737 0.5167135520189726 InChI=1S/C24H15ClO3/c1-14-11-20-23(18(12-21(26)28-20)15-5-3-2-4-6-15)24-22(14)19(13-27-24)16-7-9-17(25)10-8-16/h2-13H,1H3 1324.0;1672.0;1932.0;2579.0;1672.0;2679.0 2 67.0541:[c]([c][c][c])[c];107.0489:c([C])([c])c1[c][c]o[c]1;121.0286:[c]([c])c([c])-[c][c]c(=O)o;149.0233:[c]1[c]c([c][c]c1Cl)-c([c])[c];150.0271:[c]1[c]c([c][c]c1Cl)-c([c])[c];331.015:[c]([c])[c]-c1[c]c(=O)oc2[c][c]c3c([c]oc3c12)-c4[c][c]c([c][c]4)Cl 386.07097202000006 CNP0366492 C24H15ClO3 67.0541:[C5H5+H]+H+;107.0489:[C7H5O+H]+H+;121.0286:[C7H4O2]+H+;149.0233:[C9H5Cl]+H+;150.0271:[C9H5Cl+H]+H+;331.015:[C20H9ClO3-H]+ UHFFFAOYSA ZAUSEHWNOJJGFX 34.788517161118655 67.0541_22.5;107.0489_27.1;121.0286_27.5;149.0233_999.0;150.0271_66.6;331.015_22.5 6 24 1053 1053_CNP0366492 0.014308376656691345 0.4309250698708697 InChI=1S/C17H23BrO5/c1-9(19)22-11-7-10-12(8-21-15(10)20)23-17(4)6-5-13(18)16(2,3)14(11)17/h7,11-14H,5-6,8H2,1-4H3 1172.0;1184.0;1144.0;1592.0;808.0;1256.0 2 67.0541:[C]([C])[C]([C])[C];121.0996:[C]1[C][C]C([C])([C])[C][C]1[C];150.0271:C1(=[C])[C]([C]OC1=O)O[C]([C])[C];167.0322:C([C])(=O)O[C][C]=C1[C][C]OC1=O;205.0836:C12=[C][C][C]([C]([C])[C])[C]([C])O[C]2[C]OC1=O;331.015:[C]([C][C]Br)C1([C])[C][C]([C]=C2[C]([C]OC2=O)O1)O[C]=O 386.072885936 CNP0436228 C17H23BrO5 67.0541:[C5H9-2H]+;121.0996:[C9H15-2H]+;150.0271:[C8H8O3-2H]+;167.0322:[C8H8O4-H]+;205.0836:[C12H15O3-2H]+;331.015:[C13H14BrO5+H]+H+ UHFFFAOYSA YNVBWSHHSHMWRT 29.01267855232982 67.0541_22.5;121.0996_20.4;150.0271_66.6;167.0322_45.8;205.0836_17.5;331.015_22.5 6 24 1053 1053_CNP0436228 0.013703579981020609 0.0628049858030045 InChI=1S/C14H17N3O8S/c1-6(18)23-9-5-22-13(17-14(21)16-10(26)4-15-17)12(25-8(3)20)11(9)24-7(2)19/h4,9,11-13H,5H2,1-3H3,(H,16,21,26)/p-1 1168.0 2 205.0836:C([C])(=O)O[C]([C]([C][O])[O])[C]OC([C])=O 386.06635905191 CNP0034821 C14H16N3O8S- 205.0836:[C8H11O6+H]+H+ UHFFFAOYSA NZFFGFFXGOVKBU 4.2284401442047175 205.0836_17.5 1 24 1053 1053_CNP0034821 0.009853548973080118 1.0 InChI=1S/C27H42N2O5/c1-5-16(2)24(25(32)33)28-23(31)15-34-29-18-10-12-26(3)17(14-18)6-7-19-20-8-9-22(30)27(20,4)13-11-21(19)26/h14,16,19-22,24,30H,5-13,15H2,1-4H3,(H,28,31)(H,32,33)/p-1 348.0;1056.0;360.0;1256.0;1409.0;1056.0;348.0;448.0;1409.0;1056.0;1156.0;796.0;1244.0;1144.0;770.0;820.0;1508.0;1144.0;770.0;973.0;1244.0;1256.0;1409.0;448.0;1244.0;1392.0;708.0 2 57.0696:[C]([C])[C][C];81.0693:[C]1[C][C][C]([C])[C]1;83.0857:[C]1[C][C][C]([C])[C]1;91.0545:[C]1[C][C][C]=[C][C]1[C];95.0863:[C]1[C][C]C([C])([C])[C]1;105.0702:[C]1[C][C][C]=C([C])[C]1[C];135.1176:[C]1[C][C]2[C][C][C][C]C2([C])[C]1;147.1169:[C]1[C][C]2[C]([C])[C][C][C]C2([C])[C]1;151.1113:[C]1[C][C]2[C][C][C][C]C2([C])[C]1[O];154.0021:C([C]ON=[C])(=N[C]C(=O)[O])[O-];155.0191:C([C]ON=[C])(=N[C]C(=O)[O])[O-];156.0191:[C]([C])[C](C(=O)[O])N=C([C][O])[O-];157.1003:[C]([C])[C]([C])[C](C(=O)[O])N=[C][C];167.0173:[C]([C])=NO[C]C(=N[C]C(=O)[O])[O-];169.0337:[C]([C])=NO[C]C(=N[C]C(=O)[O])[O-];170.0338:[C]([C])([C])[C](C(=O)[O])N=C([C][O])[O-];185.0836:[C]([C])[C]([C])[C](C(=O)[O])N=[C][C]O[N];281.1391:[C]1[C]C([C]=[C][C]1[C])=NO[C]C(=N[C]([C]([C])[C])C(=O)[O])[O-];301.1407:[C]([C])[C]([C])[C]([C]=O)N=C([C]ON=C1[C][C][C]([C])C([C][C])=[C]1)[O-];313.2112:[C]1[C]C2=[C]C([C][C]C2([C])[C]3[C][C][C]([C])[C]([C][C])[C]13)=NO[C][C][O-];418.2501:[C]1[C]C2=[C]C([C][C]C2([C])[C]3[C][C]C4([C])[C]([C][C][C]4[O])[C]13)=NO[C]C(=N[C]C(=O)[O])[O-];419.2529:[C]1[C][C]2[C][C]([C][C]C2([C])[C]1[O])C3([C])[C][C]C([C]=[C]3)=NO[C]C(=N[C]([C][C])C(=O)[O])[O-];420.257:[C]([C])[C]([C])[C](C(=O)[O])N=C([C]ON=C1[C][C]C([C])(C([C])=[C]1)[C][C][C][C]([C])[C]([C])[O])[O-];441.2651:[C]1[C]C2=[C]C([C][C]C2([C])[C]3[C][C]C4([C])[C]([C][C][C]4)[C]13)=NO[C]C(=N[C]([C]([C])[C])C(=O)[O])[O-];455.2751:[C]([C])[C]([C])[C](C(=O)[O])N=C([C]ON=C1[C][C]C2([C])C([C][C][C]3[C]4[C][C][C]C4([C])[C][C][C]32)=[C]1)[O-];459.2744:[C]1[C]C2=[C]C([C][C]C2([C])[C]3[C][C]C4([C])[C]([C][C][C]4[O])[C]13)=NO[C]C(=N[C]([C]([C])[C])C(=O)[O])[O-];460.2773:[C]1[C]C2=[C]C([C][C]C2([C])[C]3[C][C]C4([C])[C]([C][C][C]4[O])[C]13)=NO[C]C(=N[C]([C]([C])[C])C(=O)[O])[O-] 473.30209599191 CNP0117348 C27H41N2O5- 57.0696:[C4H9]+;81.0693:[C6H8]+H+;83.0857:[C6H8+2H]+H+;91.0545:[C7H8-H]+;95.0863:[C7H10]+H+;105.0702:[C8H10-H]+;135.1176:[C10H14]+H+;147.1169:[C11H16-H]+;151.1113:[C10H16O-H]+;154.0021:[C5H4N2O4-2H]+;155.0191:[C5H4N2O4-H]+;156.0191:[C6H8NO4-2H]+;157.1003:[C8H13NO2+H]+H+;167.0173:[C6H5N2O4-2H]+;169.0337:[C6H6N2O4-H]+;170.0338:[C7H10NO4-2H]+;185.0836:[C8H13N2O3]+;281.1391:[C14H18N2O4+2H]+H+;301.1407:[C17H23N2O3-2H]+;313.2112:[C20H28NO2-H]+;418.2501:[C23H32N2O5+H]+H+;419.2529:[C23H32N2O5+2H]+H+;420.257:[C23H35N2O5]+H+;441.2651:[C26H36N2O4]+H+;455.2751:[C27H39N2O4]+;459.2744:[C26H38N2O5]+H+;460.2773:[C26H38N2O5+H]+H+ UHFFFAOYSA HXJDIWPGVZIJFH 675.6710716176696 57.0696_45.0;81.0693_32.7;83.0857_28.6;91.0545_77.2;95.0863_33.1;105.0702_33.1;135.1176_28.2;147.1169_104.4;151.1113_18.2;154.0021_21.3;155.0191_222.5;156.0191_45.0;157.1003_19.1;167.0173_19.5;169.0337_154.4;170.0338_32.2;185.0836_30.0;281.1391_36.8;301.1407_118.1;313.2112_22.3;418.2501_817.4;419.2529_190.7;420.257_30.9;441.2651_104.4;455.2751_20.0;459.2744_862.8;460.2773_195.3 27 71 1475 1475_CNP0117348 1.0 0.999263672527983 InChI=1S/C27H42N2O5/c1-16(2)13-22(25(32)33)28-24(31)15-34-29-18-9-11-26(3)17(14-18)5-6-19-20-7-8-23(30)27(20,4)12-10-21(19)26/h14,16,19-23,30H,5-13,15H2,1-4H3,(H,28,31)(H,32,33)/p-1 348.0;1056.0;360.0;1256.0;1409.0;1056.0;348.0;448.0;1409.0;1056.0;1156.0;796.0;1244.0;1144.0;1044.0;820.0;1508.0;1144.0;770.0;973.0;1244.0;1256.0;1409.0;448.0;1244.0;1392.0;708.0 2 57.0696:[C]([C])([C])[C];81.0693:[C]1[C][C][C]([C])[C]1;83.0857:[C]1[C][C][C]([C])[C]1;91.0545:[C]1[C][C][C]=[C][C]1[C];95.0863:[C]1[C][C]C([C])([C])[C]1;105.0702:[C]1[C][C][C]=C([C])[C]1[C];135.1176:[C]1[C][C]2[C][C][C][C]C2([C])[C]1;147.1169:[C]1[C][C]2[C]([C])[C][C][C]C2([C])[C]1;151.1113:[C]1[C][C]2[C][C][C][C]C2([C])[C]1[O];154.0021:C([C]ON=[C])(=N[C]C(=O)[O])[O-];155.0191:C([C]ON=[C])(=N[C]C(=O)[O])[O-];156.0191:C([C]ON=[C])(=N[C]C(=O)[O])[O-];157.1003:[C]([C])([C])[C][C](C(=O)[O])N=[C][C];167.0173:[C]([C])=NO[C]C(=N[C]C(=O)[O])[O-];169.0337:[C]([C])(C(=O)[O])N=C([C]ON=[C])[O-];170.0338:[C]([C])[C][C](C(=O)[O])N=C([C][O])[O-];185.0836:[C]([C])([C])[C][C](C(=O)[O])N=[C][C]O[N];281.1391:[C]1[C]C([C]=[C][C]1[C])=NO[C]C(=N[C]([C][C][C])C(=O)[O])[O-];301.1407:[C][C]C1=[C]C([C][C][C]1[C])=NO[C]C(=N[C]([C][C]([C])[C])[C]=O)[O-];313.2112:[C]1[C]C2=[C]C([C][C]C2([C])[C]3[C][C][C]([C])[C]([C][C])[C]13)=NO[C][C][O-];418.2501:[C]1[C]C2=[C]C([C][C]C2([C])[C]3[C][C]C4([C])[C]([C][C][C]4[O])[C]13)=NO[C]C(=N[C]C(=O)[O])[O-];419.2529:[C]1[C][C]2[C]([C])[C]([C][C]C2([C])[C]1[O])C3([C])[C][C]C([C]=[C]3)=NO[C]C(=N[C]([C])C(=O)[O])[O-];420.257:[C]1[C]C([C]=C([C])C1([C])[C][C][C][C]([C])[C]([C])[O])=NO[C]C(=N[C]([C][C]([C])[C])C(=O)[O])[O-];441.2651:[C]1[C]C2=[C]C([C][C]C2([C])[C]3[C][C]C4([C])[C]([C][C][C]4)[C]13)=NO[C]C(=N[C]([C][C][C])C(=O)[O])[O-];455.2751:[C]1[C]C2=[C]C([C][C]C2([C])[C]3[C][C]C4([C])[C]([C][C][C]4)[C]13)=NO[C]C(=N[C]([C][C]([C])[C])C(=O)[O])[O-];459.2744:[C]1[C]C2=[C]C([C][C]C2([C])[C]3[C][C]C4([C])[C]([C][C][C]4[O])[C]13)=NO[C]C(=N[C]([C][C][C])C(=O)[O])[O-];460.2773:[C]1[C]C2=[C]C([C][C]C2([C])[C]3[C][C]C4([C])[C]([C][C][C]4[O])[C]13)=NO[C]C(=N[C]([C][C][C])C(=O)[O])[O-] 473.30209599191 CNP0058511 C27H41N2O5- 57.0696:[C4H9]+;81.0693:[C6H8]+H+;83.0857:[C6H8+2H]+H+;91.0545:[C7H8-H]+;95.0863:[C7H10]+H+;105.0702:[C8H10-H]+;135.1176:[C10H14]+H+;147.1169:[C11H16-H]+;151.1113:[C10H16O-H]+;154.0021:[C5H4N2O4-2H]+;155.0191:[C5H4N2O4-H]+;156.0191:[C5H4N2O4]+;157.1003:[C8H13NO2+H]+H+;167.0173:[C6H5N2O4-2H]+;169.0337:[C6H6N2O4-H]+;170.0338:[C7H10NO4-2H]+;185.0836:[C8H13N2O3]+;281.1391:[C14H18N2O4+2H]+H+;301.1407:[C17H23N2O3-2H]+;313.2112:[C20H28NO2-H]+;418.2501:[C23H32N2O5+H]+H+;419.2529:[C23H32N2O5+2H]+H+;420.257:[C23H35N2O5]+H+;441.2651:[C26H36N2O4]+H+;455.2751:[C27H39N2O4]+;459.2744:[C26H38N2O5]+H+;460.2773:[C26H38N2O5+H]+H+ UHFFFAOYSA ZPRGIUGLNRKULE 675.1735564455903 57.0696_45.0;81.0693_32.7;83.0857_28.6;91.0545_77.2;95.0863_33.1;105.0702_33.1;135.1176_28.2;147.1169_104.4;151.1113_18.2;154.0021_21.3;155.0191_222.5;156.0191_45.0;157.1003_19.1;167.0173_19.5;169.0337_154.4;170.0338_32.2;185.0836_30.0;281.1391_36.8;301.1407_118.1;313.2112_22.3;418.2501_817.4;419.2529_190.7;420.257_30.9;441.2651_104.4;455.2751_20.0;459.2744_862.8;460.2773_195.3 27 71 1475 1475_CNP0058511 0.018973781309191768 0.9214703490476504 InChI=1S/C27H42N2O5/c1-16(2)23(24(31)32)28-22(30)15-34-29-18-8-11-25(3)17(14-18)6-7-19-20(25)9-12-26(4)21(19)10-13-27(26,5)33/h14,16,19-21,23,33H,6-13,15H2,1-5H3,(H,28,30)(H,31,32)/p-1 653.0;1492.0;360.0;1392.0;1409.0;1056.0;348.0;448.0;1409.0;1392.0;1156.0;1044.0;1244.0;1144.0;770.0;1508.0;1144.0;1044.0;1156.0;796.0;1256.0;896.0;896.0;1244.0;1392.0;708.0 2 57.0696:[C]([C])([C])[C];81.0693:[C][C][C][C]([C])[C];83.0857:[C][C][C][C]([C])[C];91.0545:[C]1[C][C][C]=[C][C]1[C];95.0863:[C]1[C][C][C]([C])[C]1[C];105.0702:[C]1[C][C][C]=C([C])[C]1[C];135.1176:[C]1[C]C(=[C])C([C])([C][C])[C][C]1;147.1169:[C]1[C][C][C][C]2[C][C][C]([C])C12[C];151.1113:[C]1[C]C([C]=C([C])[C]1[C])=NO[C];154.0021:C([C]ON=[C])(=N[C]C(=O)[O])[O-];155.0191:C([C]ON=[C])(=N[C]C(=O)[O])[O-];156.0191:[C]([C])[C](C(=O)[O])N=C([C][O])[O-];167.0173:[C]([C])=NO[C]C(=N[C]C(=O)[O])[O-];169.0337:[C]([C])=NO[C]C(=N[C]C(=O)[O])[O-];170.0338:[C]([C])=NO[C]C(=N[C]C(=O)[O])[O-];185.0836:[C]([C])([C])[C](C(=O)[O])N=[C][C]ON=[C];281.1391:[C]1[C]C([C]=[C][C]1[C])=NO[C]C(=N[C]([C]([C])[C])C(=O)[O])[O-];313.1649:[C]1[C]C2=[C]C([C][C]C2([C])[C][C]1)=NO[C]C(=N[C]([C]([C])[C])[C]=O)[O-];313.2112:[C]1[C]C2=[C]C([C][C][C]2[C]3[C][C]C4([C])[C]([C][C]C4([C])[O])[C]13)=NO[C];418.2501:[C]1[C]C2=[C]C([C][C][C]2[C]3[C][C]C4([C])[C]([C][C]C4([C])[O])[C]13)=NO[C]C(=N[C]C(=O)[O])[O-];419.2529:[C]1[C]C([C]=[C]C1([C])[C]2[C][C]C3([C])[C]([C][C]C3([C])[O])[C]2[C])=NO[C]C(=N[C]C(=O)[O])[O-];420.257:[C]1[C]C([C]=C([C])C1([C])[C][C][C][C]([C])C([C])([C])[O])=NO[C]C(=N[C]([C]([C])[C])C(=O)[O])[O-];441.2651:[C]1[C]C2=[C]C([C][C]C2([C])[C]3[C][C]C4([C])[C]([C][C]C4([C])[O])[C]13)=NO[C]C(=N[C]([C][C])[C]=O)[O-];455.2751:[C]1[C]C2=[C]C([C][C]C2([C])[C]3[C][C]C4([C])[C]([C][C]C4([C])[O])[C]13)=NO[C]C(=N[C]([C]([C])[C])[C]=O)[O-];459.2744:[C]1[C]C2=[C]C([C][C]C2([C])[C]3[C][C]C4([C])[C]([C][C]C4([C])[O])[C]13)=NO[C]C(=N[C]([C][C])C(=O)[O])[O-];460.2773:[C]1[C]C2=[C]C([C][C]C2([C])[C]3[C][C]C4([C])[C]([C][C]C4([C])[O])[C]13)=NO[C]C(=N[C]([C][C])C(=O)[O])[O-] 473.30209599191 CNP0067630 C27H41N2O5- 57.0696:[C4H8]+H+;81.0693:[C6H10-H]+;83.0857:[C6H10]+H+;91.0545:[C7H8-H]+;95.0863:[C7H10]+H+;105.0702:[C8H10-H]+;135.1176:[C10H14]+H+;147.1169:[C11H16-H]+;151.1113:[C9H12NO]+H+;154.0021:[C5H4N2O4-2H]+;155.0191:[C5H4N2O4-H]+;156.0191:[C6H8NO4-2H]+;167.0173:[C6H5N2O4-2H]+;169.0337:[C6H6N2O4-H]+;170.0338:[C6H6N2O4]+;185.0836:[C8H11N2O3+H]+H+;281.1391:[C14H19N2O4+H]+H+;313.1649:[C18H23N2O3-2H]+;313.2112:[C20H29NO2-2H]+;418.2501:[C23H31N2O5+2H]+H+;419.2529:[C23H32N2O5+2H]+H+;420.257:[C23H35N2O5]+H+;441.2651:[C26H36N2O4]+H+;455.2751:[C27H39N2O4]+;459.2744:[C26H38N2O5]+H+;460.2773:[C26H38N2O5+H]+H+ UHFFFAOYSA LVVRSDDTONALDH 622.610858204934 57.0696_45.0;81.0693_32.7;83.0857_28.6;91.0545_77.2;95.0863_33.1;105.0702_33.1;135.1176_28.2;147.1169_104.4;151.1113_18.2;154.0021_21.3;155.0191_222.5;156.0191_45.0;167.0173_19.5;169.0337_154.4;170.0338_32.2;185.0836_30.0;281.1391_36.8;313.1649_42.7;313.2112_22.3;418.2501_817.4;419.2529_190.7;420.257_30.9;441.2651_104.4;455.2751_20.0;459.2744_862.8;460.2773_195.3 26 71 1475 1475_CNP0067630 0.01822405710878796 0.9211130882038412 InChI=1S/C27H40FN3O3/c1-17(25(33)31-14-5-4-6-15-31)21-10-12-27(3)13-11-22(18(2)23(27)24(21)32)30-26(34)29-20-9-7-8-19(28)16-20/h7-9,16-18,21-24,32H,4-6,10-15H2,1-3H3,(H2,29,30,34) 653.0;796.0;1492.0;1392.0;1492.0;348.0;1101.0;1729.0;713.0;665.0;1201.0;1629.0;908.0;2120.0;1144.0;305.0;1001.0;1934.0;1834.0;1492.0;653.0;753.0;1492.0;708.0 2 57.0696:[C][C][C][C];81.0693:[C]([C])[C][C]([C])[C];83.0857:[C]([C])[C]([C])[C][C];95.0863:[C]([C])[C]([C])[C][C][C];105.0185:[c][c][c]c([c])N=[C][O];111.0447:[c]1[c][c]c([c]c1F)[N];135.0289:[c]1[c][c]c([c]c1F)N=[C][N];135.1176:[C]([C])C1([C])[C][C][C][C]([C])[C]1;139.0257:c([c])([c]c([c])N=C([N])[O])F;151.0243:c([c])([c]c([c])N=C([N][C])[O])F;151.1113:[C]1[C][C][C]N([C]1)C([C][C][C])=O;153.0376:[c]1[c][c]c([c]c1F)N=C([N])[O];157.1003:[C]([C])N([C])C([C]([C])[C][C][O])=O;199.1335:[C]1[C][C]([C]([C])[C]([C][O])[C]1[C])[N]C(=[N])[O];313.1649:[c]1[c][c]c([c]c1F)N=C([N][C]2[C][C]C3([C])[C][C][C][C][C]3[C]2[C])[O];362.1882:[c]1[c][c]c([c]c1F)N=C([N][C]2[C][C][C]([C])[C]([C]2[C])[C]([C][C]([C])[C]=O)[O])[O];363.1921:[C]1[C][C]([C]([C])C([N])=O)[C]([C]2[C]([C])[C]([C][C]C12[C])[N]C(=N[c][c][c]F)[O])[O];364.1922:[C]1[C][C]([C]([C])C([N])=O)[C]([C]2[C]([C])[C]([C][C]C12[C])[N]C(=N[c][c][c]F)[O])[O];418.2501:[c]1[c][c]c([c]c1F)N=C([N][C]2[C][C]C3([C])[C][C][C]([C]([C])C([N][C])=O)[C]([C]3[C]2[C])[O])[O];419.2529:[c]1[c][c]c([c]c1F)N=C([N][C]2[C][C]C3([C])[C][C][C]([C]([C])C([N][C])=O)[C]([C]3[C]2[C])[O])[O];420.257:[C]([C])[C]N([C][C])C([C]([C])[C]([C])[C]([C][C]([C])[C]([C])[N]C(=Nc1[c][c][c]c([c]1)F)[O])[O])=O;441.2651:[C]1[C][C][C]N([C]1)C([C][C]2[C][C]C3([C])[C][C][C]([C]([C])[C]3[C]2)[N]C(=Nc4[c][c][c]c([c]4)F)[O])=O;442.2649:[C]1[C][C][C]N([C]1)C([C][C]2[C][C]C3([C])[C][C][C]([C][C]3[C]2[O])[N]C(=Nc4[c][c][c]c([c]4)F)[O])=O;459.2744:[C]1[C][C][C]N([C]1)C([C][C]2[C][C]C3([C])[C][C][C]([C]([C])[C]3[C]2[O])[N]C(=Nc4[c][c][c]c([c]4)F)[O])=O 473.30537036 CNP0045831 C27H40FN3O3 57.0696:[C4H8]+H+;81.0693:[C6H10-H]+;83.0857:[C6H11]+;95.0863:[C7H12-H]+;105.0185:[C6H5NO-2H]+;111.0447:[C6H4FN+H]+H+;135.0289:[C7H4FN2]+;135.1176:[C10H17-2H]+;139.0257:[C6H5FN2O-H]+;151.0243:[C7H6FN2O-2H]+;151.1113:[C9H14NO-H]+;153.0376:[C7H6FN2O]+;157.1003:[C8H13NO2+H]+H+;199.1335:[C10H17N2O2+H]+H+;313.1649:[C19H24FN2O-2H]+;362.1882:[C20H26FN2O3]+H+;363.1921:[C19H27FN3O3-H]+;364.1922:[C19H27FN3O3]+;418.2501:[C23H32FN3O3]+H+;419.2529:[C23H32FN3O3+H]+H+;420.257:[C23H33FN3O3+H]+H+;441.2651:[C26H35FN3O2]+H+;442.2649:[C25H34FN3O3-H]+;459.2744:[C26H37FN3O3]+H+ UHFFFAOYSA IXXDMIVXAUMCAE 622.3694673877503 57.0696_45.0;81.0693_32.7;83.0857_28.6;95.0863_33.1;105.0185_59.0;111.0447_20.0;135.0289_136.2;135.1176_28.2;139.0257_24.5;151.0243_54.5;151.1113_18.2;153.0376_77.2;157.1003_19.1;199.1335_20.4;313.1649_42.7;362.1882_449.6;363.1921_68.1;364.1922_20.0;418.2501_817.4;419.2529_190.7;420.257_30.9;441.2651_104.4;442.2649_38.1;459.2744_862.8 24 71 1475 1475_CNP0045831 0.017737927402382746 0.8814812594932857 InChI=1S/C28H36N6O/c1-20(2)25-17-23(18-27-31-32-28(35-27)22-7-10-29-11-8-22)21(3)16-24(25)19-33-12-14-34(15-13-33)26-6-4-5-9-30-26/h4-11,16,20,23-25H,12-15,17-19H2,1-3H3/p+1 696.0;1570.0;1044.0;1001.0;2252.0;1201.0;348.0;1672.0;1144.0;796.0;2252.0;1001.0;2022.0;2122.0;796.0;405.0;1574.0;2782.0;1672.0;1572.0;2021.0;696.0;796.0;1144.0;1774.0 2 57.0696:[C]([C])([C])[C];81.0693:C([C])(=[C])[C]([C])[C];83.0857:[C]([C])([C])[C][C][C];91.0545:C([C])(=[C])[C]([C])[C][c];95.0863:[C]([C])([C])[C]([C])[C][C];105.0185:c([c])([c])-c1nn[c]o1;111.0447:[C]([C])[C]c1nn[c]o1;135.1176:[C]([C])([C])[C]1[C][C]C([C])=[C][C]1;147.1169:[C]([C])([C])[C][C][C]([C][c])C([C])=[C];151.1113:[C]1[C]N([C][C][N]1)[C][C][C]=[C][C];185.0836:[c]1[c]c([c][c][n+]1)-[c]o[c][C][C]C([C])=[C];197.0774:[c][c]c([c][c])-c1nnc([C][C]C([C])=[C])o1;281.1391:[c]1[c]c([c][c][n+]1)-c2nnc([C][C]3[C][C]([C][C])[C][C]=C3[C])o2;313.2112:[c]1[c]c([c][c][n+]1)-c2nnc([C][C]3[C][C]([C]([C])[C])[C]([C]=C3[C])[C])o2;313.2716:[c]([c][c][c]N1[C][C]N([C][C]1)[C][C]2[C]=C([C])[C]([C][C]2[C]([C])[C])[C])[c];327.2887:[c]([c][c][c]N1[C][C]N([C][C]1)[C][C]2[C]=C([C])[C]([C][C]2[C]([C])[C])[C][c])[c];362.1882:[c]1[c][c]c(n[c]1)N2[C][C]N([C][C]2)[C][C]3[C]=C([C])[C]([C][C]3)[C]c4nnc(-[c])o4;363.1921:[c]1[c][c]c(n[c]1)N2[C][C]N([C][C]2)[C][C]3[C]=C([C])[C]([C][C]3)[C]c4nnc(-[c])o4;364.1922:[c]1[c]c([c][c][n+]1)-c2nnc([C][C]([C])C([C])=[C][C][C]N3[C][C]N([C][C]3)[c][n])o2;418.2501:[c]1[c][c]c(n[c]1)N2[C][C]N([C][C]2)[C][C][C]=C([C])[C]([C])[C]c3nnc(-c4[c][c][n+][c][c]4)o3;419.2529:[c]1[c][c]c(n[c]1)N2[C][C]N([C][C]2)[C][C][C]=C([C])[C]([C])[C]c3nnc(-c4[c][c][n+][c][c]4)o3;420.257:[c]1[c][c]c(n[c]1)N2[C][C]N([C][C]2)[C][C][C]([C][C][C]c3nnc(-c4[c][c][n+][c][c]4)o3)[C][C];441.2651:[c]1[c][c]c(n[c]1)N2[C][C]N([C][C]2)[C][C]3[C]=C([C])[C]([C][C]3[C][C])[C]c4nnc(-c([c][c])[c][c])o4;442.2649:[c]1[c][c]c(n[c]1)N2[C][C]N([C][C]2)[C][C]3[C]=C([C])[C]([C][C]3[C][C])[C][c]oc(-c4[c][c][n+][c][c]4)[n];459.2744:[c]1[c][c]c(n[c]1)N2[C][C]N([C][C]2)[C][C]3[C]=C([C])[C]([C][C]3[C][C])[C]c4nnc(-c5[c][c][n+][c][c]5)o4 473.30233622409 CNP0059637 C28H37N6O+ 57.0696:[C4H8]+H+;81.0693:[C6H9]+;83.0857:[C6H11]+;91.0545:[C7H9-2H]+;95.0863:[C7H13-2H]+;105.0185:[C5H2N2O-H]+;111.0447:[C5H5N2O+H]+H+;135.1176:[C10H16-H]+;147.1169:[C11H17-2H]+;151.1113:[C9H15N2]+;185.0836:[C12H12NO-H]+;197.0774:[C12H11N2O-2H]+;281.1391:[C17H20N3O-H]+;313.2112:[C19H25N3O+H]+H+;313.2716:[C21H32N2]+H+;327.2887:[C22H32N2+2H]+H+;362.1882:[C21H25N5O-H]+;363.1921:[C21H25N5O]+;364.1922:[C20H25N6O-H]+;418.2501:[C24H29N6O]+H+;419.2529:[C24H29N6O+H]+H+;420.257:[C24H30N6O+H]+H+;441.2651:[C27H33N5O-2H]+;442.2649:[C27H34N5O-2H]+;459.2744:[C27H34N6O]+H+ UHFFFAOYSA RJEVLFDFBRNZNW 595.5913872127214 57.0696_45.0;81.0693_32.7;83.0857_28.6;91.0545_77.2;95.0863_33.1;105.0185_59.0;111.0447_20.0;135.1176_28.2;147.1169_104.4;151.1113_18.2;185.0836_30.0;197.0774_42.2;281.1391_36.8;313.2112_22.3;313.2716_24.5;327.2887_19.5;362.1882_449.6;363.1921_68.1;364.1922_20.0;418.2501_817.4;419.2529_190.7;420.257_30.9;441.2651_104.4;442.2649_38.1;459.2744_862.8 25 71 1475 1475_CNP0059637 0.017390531367320983 0.8702764891727622 InChI=1S/C28H43NO5/c1-7-17(2)14-18(3)15-20(5)26-19(4)8-9-23(34-26)24-25(31)22(16-29(6)27(24)32)28(33)12-10-21(30)11-13-28/h15-19,23,26,31,33H,7-14H2,1-6H3 348.0;753.0;796.0;696.0;1056.0;1613.0;896.0;796.0;1156.0;1256.0;1056.0;1856.0;1756.0;1144.0;1113.0;1044.0;1813.0;1465.0;448.0;1013.0;1013.0;808.0;1268.0;1013.0;1013.0;612.0;712.0;448.0;796.0;853.0 2 57.0696:[C]([C])[C][C];81.0693:[C]([C])([C])[C]=[C][C];83.0857:[C]([C])([C])[C]=[C][C];95.0863:[C]([C])([C])[C]=C([C])[C];111.0447:c([c])([c][O])C([C])([C])[O];121.0135:[c]1[c]n([C])c([c]c1[O])=O;122.017:[c]1[c]n([C])c([c]c1[O])=O;135.0289:[c]1[c]n([C])c(c([C])c1[O])=O;135.1176:[C]([C])([C])[C][C]([C])[C]=C([C])[C];136.0295:[c]1[c]n([C])c(c([C])c1[O])=O;138.0076:c([c]n([C])c=O)([c][O])[C][O];139.0257:c([c]n([C])c=O)([c][O])[C][O];151.0243:c1([c]n([C])c([c]c1[O])=O)[C][O];151.1113:[C]1[C]C([C][C][C]1[c][c]n[C])=O;153.0376:c1([c]n([C])c([c]c1[O])=O)[C][O];157.1003:[C]([C])C([C])(c([c]n[C])[c][O])[O];197.0774:[C]1[C]C([C][C]C1([c]c([c]c=O)[O])[O])=O;239.2376:[C]([C])[C]([C])[C][C]([C])[C]=C([C])[C]1[C]([C])[C][C][C]O1;250.0621:[C]1[C]C([C][C]C1(c2[c]nc(c([C][O])c2[O])=O)[O])=O;251.0669:[C]1[C]C([C][C]C1(c2[c]nc(c([C][O])c2[O])=O)[O])=O;281.1391:[C]1[C]C([C][C]C1(c2[c]n([C])c(c([C]([C])[O])c2[O])=O)[O])=O;301.1407:[C]([C][C][C])[C](c1[c]c([c]n([C])c1=O)C2([C][C]C([C][C]2)=O)[O])[O];306.1251:[C]([C][C][C])[C](c1c(c([c]nc1=O)C2([C][C]C([C][C]2)=O)[O])[O])[O];307.1278:[C]([C][C][C])[C](c1c(c([c]nc1=O)C2([C][C]C([C][C]2)=O)[O])[O])[O];362.1882:[C]1[C][C]([C])[C]([C][C])O[C]1c2c(c([c]n([C])c2=O)C3([C][C]C([C][C]3)=O)[O])[O];363.1921:[C]1[C][C]([C])[C]([C][C])O[C]1c2c(c([c]n([C])c2=O)C3([C][C]C([C][C]3)=O)[O])[O];418.2501:[C]1[C][C]([C])[C](C([C])=[C][C]([C])[C])O[C]1c2c(c([c]n([C])c2=O)C3([C][C]C([C][C]3)=O)[O])[O];419.2529:[C]([C])[C]([C])[C][C]([C])[C]=C([C])[C]O[C]c1c(c([c]n([C])c1=O)C2([C][C]C([C][C]2)=O)[O])[O];441.2651:[C]1[C][C]([C])[C](C([C])=[C][C]([C])[C][C]([C])[C])O[C]1c2c(c([c]nc2=O)C3([C][C]C([C][C]3)=O)[O])[O];442.2649:[C]1[C][C]([C])[C](C([C])=[C][C]([C])[C][C]([C])[C])O[C]1c2c(c([c]nc2=O)C3([C][C]C([C][C]3)=O)[O])[O] 473.314123476 CNP0388415 C28H43NO5 57.0696:[C4H9]+;81.0693:[C6H10-H]+;83.0857:[C6H10]+H+;95.0863:[C7H11]+;111.0447:[C6H7O2]+;121.0135:[C6H5NO2-2H]+;122.017:[C6H5NO2-H]+;135.0289:[C7H6NO2-H]+;135.1176:[C10H17-2H]+;136.0295:[C7H6NO2]+;138.0076:[C6H6NO3-2H]+;139.0257:[C6H6NO3-H]+;151.0243:[C7H6NO3-H]+;151.1113:[C9H11NO+H]+H+;153.0376:[C7H6NO3]+H+;157.1003:[C8H12NO2+2H]+H+;197.0774:[C10H10O4+2H]+H+;239.2376:[C16H29O+H]+H+;250.0621:[C12H12NO5]+;251.0669:[C12H12NO5]+H+;281.1391:[C14H17NO5+H]+H+;301.1407:[C17H21NO4-2H]+;306.1251:[C16H20NO5]+;307.1278:[C16H20NO5]+H+;362.1882:[C20H27NO5]+H+;363.1921:[C20H27NO5+H]+H+;418.2501:[C24H34NO5+H]+H+;419.2529:[C24H35NO5+H]+H+;441.2651:[C26H37NO5-2H]+;442.2649:[C26H37NO5-H]+ UHFFFAOYSA HCEYJWLXDYOMJQ 588.0206480430235 57.0696_45.0;81.0693_32.7;83.0857_28.6;95.0863_33.1;111.0447_20.0;121.0135_399.6;122.017_24.5;135.0289_136.2;135.1176_28.2;136.0295_21.3;138.0076_32.7;139.0257_24.5;151.0243_54.5;151.1113_18.2;153.0376_77.2;157.1003_19.1;197.0774_42.2;239.2376_21.3;250.0621_999.0;251.0669_236.1;281.1391_36.8;301.1407_118.1;306.1251_544.9;307.1278_81.7;362.1882_449.6;363.1921_68.1;418.2501_817.4;419.2529_190.7;441.2651_104.4;442.2649_38.1 30 71 1475 1475_CNP0388415 0.01751616364432814 0.8691926880485628 InChI=1S/C28H36N6O/c1-20(2)25-17-23(18-26-31-32-27(35-26)22-8-5-4-6-9-22)21(3)16-24(25)19-33-12-14-34(15-13-33)28-29-10-7-11-30-28/h4-11,16,20,23-25H,12-15,17-19H2,1-3H3/p+1 696.0;1570.0;1044.0;1001.0;1456.0;1201.0;348.0;1672.0;1144.0;796.0;2252.0;610.0;796.0;1044.0;2382.0;958.0;2152.0;1406.0;2022.0;1772.0;1672.0;696.0;796.0;1144.0;1774.0 2 57.0696:[C]([C])([C])[C];81.0693:C([C])(=[C])[C]([C])[C];83.0857:[C]([C])([C])[C][C][C];91.0545:[c]1[c][c][c]c([c]1)-[c];95.0863:[C]([C])([C])[C]([C])[C][C];105.0185:[c]([c])[c]-c1nn[c]o1;111.0447:[C]([C])[C]c1nn[c]o1;135.1176:[C]([C])([C])[C]1[C][C]C([C])=[C][C]1;147.1169:[C]([C])([C])[C][C][C]([C][c])C([C])=[C];151.1113:[c]1[c][c]nc([n+]1)N([C][C])[C][C];185.0836:[c]1[c][c][c]c([c]1)-c2nnc([C][C][C])o2;197.0774:[c]1[c][c][c]c([c]1)-c2nnc([C][C][C]=[C])o2;199.1335:[c]1[c][c][c]c([c]1)-[c]nn[c][C][C]C([C])=[C];281.1391:[c]1[c][c][c]c([c]1)-c2nnc([C][C]3[C][C][C]([C]=C3[C])[C][N])o2;313.1649:[c]1[c][c]nc([n+]1)N2[C][C]N([C][C]2)[C][C][C]=C([C])[C][C]c(n[n])o;313.2112:[c]1[c][c][c]c([c]1)-c2nnc([C][C][C][C]([C]([C])[C])[C][C][N][C][C])o2;362.1882:[c]1[c][c][c]c([c]1)-c2nnc([C][C]([C])C([C])=[C][C][C]N3[C][C]N([C][C]3)[c][n])o2;363.1921:[c]1[c][c]nc([n+]1)N2[C][C]N([C][C]2)[C][C]3[C]=C([C])[C]([C][C]3)[C]c4nnc(-[c])o4;364.1922:[c]1[c][c]nc([n+]1)N2[C][C]N([C][C]2)[C][C]3[C]=C([C])[C]([C][C]3)[C]c4nnc(-[c])o4;418.2501:[c]1[c][c][c]c([c]1)-c2nnc([C][C]([C])C([C])=[C][C][C]N3[C][C]N([C][C]3)c4[n+][c][c][c]n4)o2;419.2529:[c]1[c][c][c]c([c]1)-c2nnc([C][C]([C])C([C])=[C][C][C]N3[C][C]N([C][C]3)c4[n+][c][c][c]n4)o2;420.257:[c]1[c][c][c]c([c]1)-c2nnc([C][C][C][C]([C][C])[C][C]N3[C][C]N([C][C]3)c4[n+][c][c][c]n4)o2;441.2651:[c]1[c][c][c]c([c]1)-c2nnc([C][C]3[C][C]([C][C])[C]([C]=C3[C])[C]N4[C][C]N([C][C]4)[c]n[c][c][c])o2;442.2649:[c]1[c][c][c]c([c]1)-c([n])o[c][C][C]2[C][C]([C][C])[C]([C]=C2[C])[C]N3[C][C]N([C][C]3)c4[n+][c][c][c]n4;459.2744:[c]1[c][c][c]c([c]1)-c2nnc([C][C]3[C][C]([C][C])[C]([C]=C3[C])[C]N4[C][C]N([C][C]4)c5[n+][c][c][c]n5)o2 473.3023362240901 CNP0055062 C28H37N6O+ 57.0696:[C4H8]+H+;81.0693:[C6H9]+;83.0857:[C6H11]+;91.0545:[C7H5+H]+H+;95.0863:[C7H13-2H]+;105.0185:[C5H2N2O-H]+;111.0447:[C5H5N2O+H]+H+;135.1176:[C10H16-H]+;147.1169:[C11H17-2H]+;151.1113:[C8H12N3]+H+;185.0836:[C11H10N2O-H]+;197.0774:[C12H9N2O]+;199.1335:[C13H12N2+2H]+H+;281.1391:[C17H18N3O]+H+;313.1649:[C16H22N6O-H]+;313.2112:[C19H25N3O+H]+H+;362.1882:[C21H25N5O-H]+;363.1921:[C20H25N6O-2H]+;364.1922:[C20H25N6O-H]+;418.2501:[C24H29N6O]+H+;419.2529:[C24H29N6O+H]+H+;420.257:[C24H30N6O+H]+H+;441.2651:[C27H33N5O-2H]+;442.2649:[C27H34N5O-2H]+;459.2744:[C27H34N6O]+H+ UHFFFAOYSA IPWMPFZLADBYEF 587.2883549760152 57.0696_45.0;81.0693_32.7;83.0857_28.6;91.0545_77.2;95.0863_33.1;105.0185_59.0;111.0447_20.0;135.1176_28.2;147.1169_104.4;151.1113_18.2;185.0836_30.0;197.0774_42.2;199.1335_20.4;281.1391_36.8;313.1649_42.7;313.2112_22.3;362.1882_449.6;363.1921_68.1;364.1922_20.0;418.2501_817.4;419.2529_190.7;420.257_30.9;441.2651_104.4;442.2649_38.1;459.2744_862.8 25 71 1475 1475_CNP0055062 0.017263093239141318 0.7453394425072103 InChI=1S/C28H43NO5/c1-15(30)34-20-14-18-26(4)11-8-10-25(2,3)17(26)9-12-27(18,5)19-13-16(33-7)21-22(28(19,20)6)24(32)29-23(21)31/h16-20,23,31H,8-14H2,1-7H3,(H,29,32) 696.0;796.0;1492.0;796.0;1492.0;1656.0;1256.0;1156.0;1256.0;1244.0;1156.0;1256.0;1156.0;1713.0;1392.0;1244.0;1144.0;696.0;1256.0;1044.0;1044.0;1392.0;1392.0;696.0;796.0;896.0 2 57.0696:[C]([C])([C])[C];81.0693:[C]([C])[C]([C])[C][C];83.0857:[C]([C][C])[C]([C])[C];95.0863:[C]([C])[C]([C])[C][C][C];111.0447:C([C])(=O)O[C][C]([C])[C];121.0135:C1([C]O[C])=[C]C(=N[C]1)[O];122.017:C1([C]O[C])=[C]C(=N[C]1)[O];135.0289:[C]([C])(C1=[C]C(=N[C]1)[O])O[C];135.1176:[C]1[C][C][C]([C])[C]([C][C])[C]1[C];136.0295:[C]([C])(C1=[C]C(=N[C]1)[O])O[C];138.0076:[C]([C])(C1=[C]C(=N[C]1[O])[O])[O];139.0257:[C]([C])(C1=[C]C(=N[C]1[O])[O])[O];153.0376:C([C])(=O)O[C][C]([C])[C]C(=[N])[O];197.0774:C([C])(=O)O[C][C]([C])C1=[C][C](N=C1[O])[O];250.0621:[C]1([C][C]C([C])([C]O[C]=O)C2=C1[C](N=C2[O])[O])O[C];251.0669:[C]1([C][C]C([C])([C]O[C]=O)C2=C1[C](N=C2[O])[O])O[C];281.1391:C([C])(=O)O[C]([C])C1([C])[C][C][C](C2=C1C(=N[C]2[O])[O])O[C];301.1407:C([C])(=O)O[C]1[C][C]C([C])([C])[C]2[C][C]C3=C(C(=N[C]3[O])[O])C21[C];306.1251:[C]1([C][C]2[C]([C])[C][C][C](C2([C])C3=C1[C](N=C3[O])[O])O[C]=O)O[C];307.1278:[C]1([C][C]2[C]([C])[C][C][C](C2([C])C3=C1[C](N=C3[O])[O])O[C]=O)O[C];362.1882:C([C])(=O)O[C]1[C][C]([C]([C])[C])[C]([C])[C]2[C][C](C3=C(C(=N[C]3[O])[O])C21[C])O[C];363.1921:C([C])(=O)O[C]1[C][C]([C]([C])[C])[C]([C])[C]2[C][C](C3=C(C(=N[C]3[O])[O])C21[C])O[C];418.2501:[C]([C])C1([C])[C][C][C]C2([C])[C]1[C][C](C3([C])[C]2[C][C](C4=C3C(=N[C]4[O])[O])O[C])OC([C])=O;419.2529:[C]([C])C1([C])[C][C][C]C2([C])[C]1[C][C](C3([C])[C]2[C][C](C4=C3C(=N[C]4[O])[O])O[C])OC([C])=O;441.2651:[C]1[C][C]C2([C])[C]([C][C]C3([C])[C]2[C][C](C4([C])[C]3[C][C](C5=C4C(=N[C]5[O])[O])O[C])O[C]=O)[C]1[C];442.2649:[C]1[C][C]C2([C])[C]([C][C]C3([C])[C]2[C][C](C4([C])[C]3[C][C](C5=C4C(=N[C]5[O])[O])O[C])O[C]=O)[C]1[C] 473.314123476 CNP0436034 C28H43NO5 57.0696:[C4H8]+H+;81.0693:[C6H10-H]+;83.0857:[C6H12-H]+;95.0863:[C7H12-H]+;111.0447:[C6H7O2]+;121.0135:[C6H5NO2-2H]+;122.017:[C6H5NO2-H]+;135.0289:[C7H7NO2-2H]+;135.1176:[C10H17-2H]+;136.0295:[C7H7NO2-H]+;138.0076:[C6H6NO3-2H]+;139.0257:[C6H6NO3-H]+;153.0376:[C7H8NO3-H]+;197.0774:[C9H10NO4]+H+;250.0621:[C12H14NO5-2H]+;251.0669:[C12H14NO5-H]+;281.1391:[C14H19NO5]+;301.1407:[C17H21NO4-2H]+;306.1251:[C16H20NO5]+;307.1278:[C16H20NO5]+H+;362.1882:[C20H28NO5]+;363.1921:[C20H28NO5]+H+;418.2501:[C24H35NO5]+H+;419.2529:[C24H35NO5+H]+H+;441.2651:[C26H37NO5-2H]+;442.2649:[C26H37NO5-H]+ UHFFFAOYSA YBRYMRYKSGHURW 503.6042998377632 57.0696_45.0;81.0693_32.7;83.0857_28.6;95.0863_33.1;111.0447_20.0;121.0135_399.6;122.017_24.5;135.0289_136.2;135.1176_28.2;136.0295_21.3;138.0076_32.7;139.0257_24.5;153.0376_77.2;197.0774_42.2;250.0621_999.0;251.0669_236.1;281.1391_36.8;301.1407_118.1;306.1251_544.9;307.1278_81.7;362.1882_449.6;363.1921_68.1;418.2501_817.4;419.2529_190.7;441.2651_104.4;442.2649_38.1 26 71 1475 1475_CNP0436034 0.0173702055741692 0.6052780484580532 InChI=1S/C26H40N4O4/c1-3-20-19-30(26(33)28-23-10-8-9-22(17-23)25(32)34-4-2)15-11-21(20)18-24(31)27-12-16-29-13-6-5-7-14-29/h8-10,17,20-21H,3-7,11-16,18-19H2,1-2H3,(H,27,31)(H,28,33)/p+1 653.0;796.0;1201.0;1001.0;1158.0;1729.0;1158.0;2037.0;973.0;1073.0;1729.0;808.0;1529.0;1113.0;853.0;918.0;1173.0;796.0;1158.0;1306.0;1406.0;653.0;753.0;1549.0;896.0 2 57.0696:[C][C][C][C];81.0693:[C]([C])[C]([C])[C][C];83.0857:[C]([C])[C]([C])[C][C];95.0863:[C]([C])[C]([C])[C][C][C];105.0185:[c][c][c]c([c])N=[C][O];111.0447:[C]([C])[C][C][N]C(=[N])[O];122.017:[C]([C])OC([c][c][c][N])=O;135.0289:[c]1[c][c]c([c]c1C(=O)[O])[N];136.0295:[c]1[c][c]c([c]c1C(=O)[O])[N];151.0243:[C]([C])OC([c][c][c]N=[C][O])=O;151.1113:[C]1[C][C][C]N([C]1)[C][C][N+]=[C][C];153.0376:[C]([C])OC([c][c][c]N=[C][O])=O;174.0311:[c]1[c][c]c([c]c1[C]=O)N=C([N][C])[O];175.0324:[c]1[c][c]c([c]c1C(=O)O[C])N=[C][O];199.1335:[C]([C])[C]1[C]N([C][C][C]1[C]C(=[N+])[O])[C][O];299.147:[C]([C])[C]1[C]N([C][C][C]1[C][C][O])C(=Nc2[c][c][c]c([c]2)[C]=O)[O];301.1407:[C]([C])OC(c1[c][c][c]c([c]1)N=C(N2[C][C][C]([C])[C]([C])[C]2)[O])=O;313.2716:[C]([C])[C]1[C]N([C][C][C]1[C]C(=[N+][C][C][N][C][C][C][C])[O])C(=[N])[O];362.1882:[C]([C])OC(c1[c][c][c]c([c]1)N=C(N([C][C][C][C]C(=[N+][C][C][N])[O])[C])[O])=O;363.1921:[C]([C])OC(c1[c][c][c]c([c]1)N=C(N([C][C][C][C]C(=[N+][C][C][N])[O])[C])[O])=O;418.2501:[C]([C])[C]1[C]N([C][C][C]1[C]C(=[N+][C][C][N][C])[O])C(=Nc2[c][c][c]c([c]2)C(=O)O[C][C])[O];419.2529:[C]([C])[C]1[C]N([C][C][C]1[C]C(=[N+][C][C][N][C])[O])C(=Nc2[c][c][c]c([c]2)C(=O)O[C][C])[O];420.257:[C]([C])[C]([C][N]C(=Nc1[c][c][c]c([c]1)C(=O)O[C][C])[O])[C][C]C(=[N+][C][C]N([C][C])[C])[O];441.2651:[C]1[C][C][C]N([C]1)[C][C][N+]=C([C][C]2[C][C]N([C][C]2[C])C(=Nc3[c][c][c]c([c]3)C(=O)O[C])[O])[O];442.2649:[C]1[C][C][C]N([C]1)[C][C][N+]=C([C][C]2[C][C]N([C][C]2[C])C(=Nc3[c][c][c]c([c]3)C(=O)O[C])[O])[O] 473.31223221209007 CNP0058291 C26H41N4O4+ 57.0696:[C4H8]+H+;81.0693:[C6H11-2H]+;83.0857:[C6H11]+;95.0863:[C7H13-2H]+;105.0185:[C6H5NO-2H]+;111.0447:[C5H9N2O-2H]+;122.017:[C6H6NO2-2H]+;135.0289:[C7H4NO2]+H+;136.0295:[C7H4NO2+H]+H+;151.0243:[C7H7NO3-2H]+;151.1113:[C9H16N2-H]+;153.0376:[C7H7NO3]+;174.0311:[C9H7N2O2-H]+;175.0324:[C9H7NO3-2H]+;199.1335:[C10H18N2O2]+H+;299.147:[C17H21N2O3-2H]+;301.1407:[C17H22N2O3-H]+;313.2716:[C16H30N4O2+2H]+H+;362.1882:[C18H25N4O4]+H+;363.1921:[C18H25N4O4+H]+H+;418.2501:[C22H33N4O4]+H+;419.2529:[C22H33N4O4+H]+H+;420.257:[C22H33N4O4+2H]+H+;441.2651:[C24H35N4O4-2H]+;442.2649:[C24H35N4O4-H]+ UHFFFAOYSA GNGMXEKJCFZKQL 408.96886762830457 57.0696_45.0;81.0693_32.7;83.0857_28.6;95.0863_33.1;105.0185_59.0;111.0447_20.0;122.017_24.5;135.0289_136.2;136.0295_21.3;151.0243_54.5;151.1113_18.2;153.0376_77.2;174.0311_90.8;175.0324_20.0;199.1335_20.4;299.147_40.9;301.1407_118.1;313.2716_24.5;362.1882_449.6;363.1921_68.1;418.2501_817.4;419.2529_190.7;420.257_30.9;441.2651_104.4;442.2649_38.1 25 71 1475 1475_CNP0058291 0.014846558338855197 0.5731590191271682 InChI=1S/C28H43NO5/c1-6-24-17(3)8-11-25(34-24)18(4)13-16(2)7-9-21-19(5)22(21)10-12-26-28(32)23(29)14-20(33-26)15-27(30)31/h7-10,12-13,16,19-26,28,32H,6,11,14-15,29H2,1-5H3,(H,30,31) 653.0;896.0;696.0;405.0;708.0;753.0;1160.0;696.0;1001.0;796.0;696.0;796.0;1056.0;696.0;1056.0;1056.0;896.0;796.0;696.0;653.0 2 57.0696:[C]=[C][C][C];81.0693:[C](=[C])[C]1[C]([C])[C]1;83.0857:[C]([C])[C]C([C])=[C];91.0545:[C]=[C][C]1[C]([C])[C]1[C];95.0863:[C]=[C][C]([C])[C]=[C][C];105.0702:[C](=[C])[C]1[C]([C])[C]1[C]=[C];135.1176:[C](=[C][C][C])[C]1[C]([C])[C]1[C]=[C];147.1169:[C](=[C][C]([C])[C]=[C][C])[C]1[C]([C])[C]1;151.1113:[C]1[C]=C([C])[C]([C])O[C]1C([C])=[C];157.1003:[C](=[C])[C]1[C]([C]([C][C]([C])O1)[N])[O];185.0836:[C](=[C])[C]1[C]([C][C][C]([C]C(=O)[O])O1)[O];197.0774:[C](=[C][C])[C]1[C]([C][C][C]([C]C(=O)[O])O1)[O];313.2112:[C](=[C][C]([C])[C]=C([C])[C]1[C][C]=C([C])[C]([C])O1)[C]2[C]([C])[C]2[C]=[C][C][O];362.1882:[C](=[C][C][C]=C([C])[C][O])[C]1[C]([C])[C]1[C]=[C][C]2[C]([C]([C][C]([C]C(=O)[O])O2)[N])[O];363.1921:[C](=[C][C][C]=C([C])[C][O])[C]1[C]([C])[C]1[C]=[C][C]2[C]([C]([C][C]([C]C(=O)[O])O2)[N])[O];418.2501:[C]([C])[C]O[C]C([C])=[C][C]([C])[C]=[C][C]1[C]([C])[C]1[C]=[C][C]2[C]([C]([C][C]([C]C(=O)[O])O2)[N])[O];419.2529:[C]([C])[C]O[C]C([C])=[C][C]([C])[C]=[C][C]1[C]([C])[C]1[C]=[C][C]2[C]([C]([C][C]([C]C(=O)[O])O2)[N])[O];441.2651:[C](=[C][C]([C])[C]=C([C])[C]1[C][C]=C([C])[C]([C])O1)[C]2[C]([C])[C]2[C]=[C][C]3[C]([C][C][C]([C]C(=O)[O])O3)[O];442.2649:[C](=[C][C]([C])[C]=C([C])[C]1[C][C]=C([C])[C]([C])O1)[C]2[C]([C])[C]2[C]=[C][C]3[C]([C][C][C]([C]C(=O)[O])O3)[O];455.2751:[C]([C])[C]1C([C])=[C][C][C](C([C])=[C][C]([C])[C]=[C][C]2[C]([C])[C]2[C]=[C][C]3[C]([C][C][C]([C]C(=O)[O])O3)[O])O1 473.314123476 CNP0255545 C28H43NO5 57.0696:[C4H6+2H]+H+;81.0693:[C6H8]+H+;83.0857:[C6H10]+H+;91.0545:[C7H9-2H]+;95.0863:[C7H10]+H+;105.0702:[C8H10-H]+;135.1176:[C10H14]+H+;147.1169:[C11H16-H]+;151.1113:[C10H14O]+H+;157.1003:[C8H12NO2+2H]+H+;185.0836:[C9H11O4+H]+H+;197.0774:[C10H12O4]+H+;313.2112:[C21H29O2]+;362.1882:[C20H28NO5]+;363.1921:[C20H28NO5]+H+;418.2501:[C24H37NO5-H]+;419.2529:[C24H37NO5]+;441.2651:[C27H37O5]+;442.2649:[C27H37O5]+H+;455.2751:[C28H40O5-H]+ UHFFFAOYSA IIEQWBLYNQNMHG 387.2669686609861 57.0696_45.0;81.0693_32.7;83.0857_28.6;91.0545_77.2;95.0863_33.1;105.0702_33.1;135.1176_28.2;147.1169_104.4;151.1113_18.2;157.1003_19.1;185.0836_30.0;197.0774_42.2;313.2112_22.3;362.1882_449.6;363.1921_68.1;418.2501_817.4;419.2529_190.7;441.2651_104.4;442.2649_38.1;455.2751_20.0 20 71 1475 1475_CNP0255545 0.017752785354954156 0.5180857639808658 InChI=1S/C26H40N4O4/c31-24-9-6-16-30(26(33)27-21-7-2-1-3-8-21)19-23(24)28-25(32)20-10-12-22(13-11-20)34-18-17-29-14-4-5-15-29/h10-13,21,23-24,31H,1-9,14-19H2,(H,27,33)(H,28,32)/p+1 610.0;305.0;961.0;958.0;1729.0;1506.0;2120.0;665.0;665.0;1213.0;1256.0;1201.0;1013.0;958.0;958.0;610.0;610.0;710.0;1549.0 2 57.0696:[C]([C][C])[C];83.0857:[C]1[C][C][C][C][C]1;105.0185:[c][c]c([c][c])C([N])=O;111.0447:[C]([C])[C]([C])[N+]=C([N])[O];122.017:c([c])([c])C([N][C][C][O])=O;135.0289:[c]1[c]c([c][c]c1[O])C([N])=O;136.0295:[c]1[c]c([c][c]c1[O])C([N])=O;147.1169:[C]([C][C]N([C])C(=[N+])[O])[C][O];151.1113:[C]1[C][C][C][C]([C]1)[N+]=[C][N][C][C];157.1003:[C]1[C][C]N([C][C][C]1[O])C(=[N+])[O];185.0836:[C]1[C][C]N([C][C]([C]1[O])[N][C]=O)[C][O];199.1335:[C]1[C][C][C][C]([C]1)[N+]=C([N][C][C][C][O])[O];301.1407:[C]1[C][C][C][C]([C]1)[N+]=C([N][C][C][N]C(c2[c][c]c([c][c]2)[O])=O)[O];313.1649:[C]1[C][C][C][C]([C]1)[N+]=C(N([C][C])[C][C][N]C(c2[c][c][c][c][c]2)=O)[O];362.1882:[C]1[C][C]N([C][C]([C]1[O])[N]C(c2[c][c]c([c][c]2)O[C][C][N][C][C])=O)C(=[N+])[O];363.1921:[C]1[C][C]N([C][C]([C]1[O])[N]C(c2[c][c]c([c][c]2)O[C][C][N][C][C])=O)C(=[N+])[O];418.2501:[C]1[C][C][C][C]([C]1)[N+]=C(N2[C][C][C][C]([C]([C]2)[N]C(c3[c][c]c([c][c]3)O[C][C][N])=O)[O])[O];419.2529:[C]1[C][C][C][C]([C]1)[N+]=C(N2[C][C][C][C]([C]([C]2)[N]C(c3[c][c]c([c][c]3)O[C][C][N])=O)[O])[O];420.257:[C]([C])[C]([C][C])[N+]=C(N1[C][C][C][C]([C]([C]1)[N]C(c2[c][c]c([c][c]2)O[C][C][N][C])=O)[O])[O] 473.31223221209 CNP0043567 C26H41N4O4+ 57.0696:[C4H8]+H+;83.0857:[C6H11]+;105.0185:[C6H5NO-2H]+;111.0447:[C5H9N2O-2H]+;122.017:[C6H6NO2-2H]+;135.0289:[C7H5NO2]+;136.0295:[C7H5NO2]+H+;147.1169:[C6H12N2O2+2H]+H+;151.1113:[C9H15N2]+;157.1003:[C7H13N2O2]+;185.0836:[C8H13N2O3]+;199.1335:[C10H18N2O2]+H+;301.1407:[C16H21N3O3-2H]+;313.1649:[C18H25N3O2-2H]+;362.1882:[C18H26N4O4]+;363.1921:[C18H26N4O4]+H+;418.2501:[C22H33N4O4]+H+;419.2529:[C22H33N4O4+H]+H+;420.257:[C22H33N4O4+2H]+H+ UHFFFAOYSA GBVLPHOFNOVINA 350.05556333881066 57.0696_45.0;83.0857_28.6;105.0185_59.0;111.0447_20.0;122.017_24.5;135.0289_136.2;136.0295_21.3;147.1169_104.4;151.1113_18.2;157.1003_19.1;185.0836_30.0;199.1335_20.4;301.1407_118.1;313.1649_42.7;362.1882_449.6;363.1921_68.1;418.2501_817.4;419.2529_190.7;420.257_30.9 19 71 1475 1475_CNP0043567 0.014023375864445475 0.4582913615924663 InChI=1S/C26H40N4O4/c1-5-34-15-24(33)19-8-9-23(13-28-3)10-11-30(22(27)29-4)14-25(23)17-7-6-16(2)26(19,25)18(12-17)20(24)21(31)32/h11,16-17,19,28,33H,5-10,12-15H2,1-4H3,(H2-,27,29,31,32)/p+1 305.0;696.0;1392.0;1392.0;1392.0;1656.0;1392.0;1713.0;1714.0;696.0;796.0;1392.0;405.0 2 57.0696:[C][C][C][C];83.0857:[C]([C][C][C])[C][C];95.0863:[C]([C][C][C])[C][C][C];111.0447:[C]([C])[C][C]=[C]C(=O)[O];135.1176:[C]1[C][C]([C])[C]2[C][C][C]1[C]2[C];185.0836:[C]([C])O[C]C([C][C])(C(=[C])C(=O)[O])[O];197.0774:[C]([C])O[C]C1([C]([C])[C][C]=C1C(=O)[O])[O];313.2112:[C]1[C][C]([C])C23C([C][C]1C3([C])C([C][C][C]2)([C][C])[C][N][C])=[C]C(=O)[O];418.2501:[C]([C])O[C]C1([C]2[C][C]C3([C][C]=[N+]([C]C43[C][C]C(=C1C(=O)[O])[C]24)C(=[N])[N][C])[C][N][C])[O];419.2529:[C]([C])O[C]C1([C]2[C][C]C3([C][C]=[N+]([C]C43[C][C]C(=C1C(=O)[O])[C]24)C(=[N])[N][C])[C][N][C])[O];420.257:[C]([C])O[C]C1([C][C][C]C2([C][C]=[N+]([C][C]2[C]([C])[C][C]=C1C(=O)[O])C(=[N])[N][C])[C][N][C])[O];441.2651:[C]([C])O[C]C1([C]2[C][C]C3([C][C]=[N+]([C]C43[C]5[C][C][C]([C])C24C([C]5)=C1C(=O)[O])C(=[N])[N][C])[C])[O];442.2649:[C]([C])O[C]C1([C]2[C][C]C3([C][C]=[N+]([C]C43[C]5[C][C][C]([C])C24C([C]5)=C1C(=O)[O])C(=[N])[N][C])[C])[O] 473.31223221209 CNP0120934 C26H41N4O4+ 57.0696:[C4H8]+H+;83.0857:[C6H11]+;95.0863:[C7H11]+;111.0447:[C6H6O2]+H+;135.1176:[C10H13+H]+H+;185.0836:[C9H12O4]+H+;197.0774:[C10H12O4]+H+;313.2112:[C20H28NO2-H]+;418.2501:[C22H33N4O4]+H+;419.2529:[C22H33N4O4+H]+H+;420.257:[C22H35N4O4]+H+;441.2651:[C25H36N3O4-H]+;442.2649:[C25H36N3O4]+ UHFFFAOYSA WVGBFUNJQIRSBM 309.65421540030263 57.0696_45.0;83.0857_28.6;95.0863_33.1;111.0447_20.0;135.1176_28.2;185.0836_30.0;197.0774_42.2;313.2112_22.3;418.2501_817.4;419.2529_190.7;420.257_30.9;441.2651_104.4;442.2649_38.1 13 71 1475 1475_CNP0120934 0.014534295445623676 0.4496949817200373 InChI=1S/C28H43NO5/c1-16(2)26-28(8,34-26)25(31)20(6)15-19(5)14-18(4)13-17(3)11-12-22-21(7)23(30)24(32-9)27(29-22)33-10/h11,14-16,20,25-26,31H,12-13H2,1-10H3,(H,29,30) 708.0;796.0;696.0;896.0;1773.0;696.0;1773.0;1773.0;1573.0;1785.0;808.0;696.0;896.0;708.0;1772.0;796.0;896.0;708.0;796.0;696.0;708.0;808.0;896.0 2 57.0696:[C]([C])([C])[C];81.0693:[C]([C])=[C]C([C])=[C];83.0857:[C]([C])=[C]C([C])=[C];91.0545:[C]([C]=[C][C])[c][c][C];95.0863:C([C])(=[C])[C]C([C])=[C];105.0702:[C]([C]=C([C])[C])[c][c][C];111.0447:c([C])([c])c([c]O[C])[O];122.017:[c]([C])c([c]c([n])O[C])[O];135.0289:c1([C])[c]nc([c]c1[O])O[C];135.1176:C([C])(=[C])[C]C([C])=[C]C([C])=[C];136.0295:c1([C])[c]nc([c]c1[O])O[C];139.0257:c([c][O])(c(n[c])O[C])O[C];147.1169:[C][C]=C([C])[C]C([C])=[C]C([C])=[C];151.0243:[c]1[c]c(c(c(n1)O[C])O[C])[O];151.1113:C([C])([C])=[C]C([C])=[C][C]([C])[C][O];153.0376:[c]1[c]c(c(c(n1)O[C])O[C])[O];199.1335:[C]([C]=C([C])[C]C([C])=[C]C([C])=[C])c([c][C])[n];299.147:[C]([C]=[C][C]C([C])=[C]C([C])=[C])c1c([C])c(c(c(n1)O[C])O[C])[O];313.2112:[C]([C]=C([C])[C]C([C])=[C]C([C])=[C][C][C])c1c([C])c([c]c(n1)O[C])[O];418.2501:[C]([C]=C([C])[C]C([C])=[C]C([C])=[C][C]([C])[C]([C]([C])[O])[O])c1c([C])c(c(c(n1)O[C])O[C])[O];419.2529:[C]([C]=C([C])[C]C([C])=[C]C([C])=[C][C]([C])[C]([C]([C])[O])[O])c1c([C])c(c(c(n1)O[C])O[C])[O];441.2651:[C]([C]=C([C])[C]C([C])=[C]C([C])=[C][C]([C])[C](C1([C])[C]([C])O1)[O])c2c([C])c(c(c(n2)O[C])O[C])[O];442.2649:[C]([C]=C([C])[C]C([C])=[C]C([C])=[C][C]([C])[C](C1([C])[C]([C])O1)[O])c2c([C])c(c(c(n2)O[C])O[C])[O] 473.314123476 CNP0126574 C28H43NO5 57.0696:[C4H8]+H+;81.0693:[C6H8]+H+;83.0857:[C6H8+2H]+H+;91.0545:[C7H9-2H]+;95.0863:[C7H10]+H+;105.0702:[C8H11-2H]+;111.0447:[C6H7O2]+;122.017:[C6H6NO2-2H]+;135.0289:[C7H6NO2-H]+;135.1176:[C10H14]+H+;136.0295:[C7H6NO2]+;139.0257:[C6H7NO3-2H]+;147.1169:[C11H16-H]+;151.0243:[C7H7NO3-2H]+;151.1113:[C10H16O-H]+;153.0376:[C7H7NO3]+;199.1335:[C14H19N-2H]+;299.147:[C18H23NO3-2H]+;313.2112:[C20H26NO2]+H+;418.2501:[C24H35NO5]+H+;419.2529:[C24H35NO5+H]+H+;441.2651:[C26H37NO5-2H]+;442.2649:[C26H37NO5-H]+ UHFFFAOYSA RFTFEALLKIDHER 303.84589019986595 57.0696_45.0;81.0693_32.7;83.0857_28.6;91.0545_77.2;95.0863_33.1;105.0702_33.1;111.0447_20.0;122.017_24.5;135.0289_136.2;135.1176_28.2;136.0295_21.3;139.0257_24.5;147.1169_104.4;151.0243_54.5;151.1113_18.2;153.0376_77.2;199.1335_20.4;299.147_40.9;313.2112_22.3;418.2501_817.4;419.2529_190.7;441.2651_104.4;442.2649_38.1 23 71 1475 1475_CNP0126574 0.013758350243397983 0.4482275187987807 InChI=1S/C28H43NO5/c1-17(2)25-28(7,34-25)26(32-9)20(5)16-19(4)13-11-12-18(3)14-15-22-21(6)23(30)24(31-8)27(29-22)33-10/h11,13-14,16-17,20,25-26H,12,15H2,1-10H3,(H,29,30) 708.0;796.0;696.0;896.0;1773.0;696.0;1160.0;1573.0;1785.0;808.0;696.0;708.0;1772.0;796.0;896.0;896.0;708.0;796.0;696.0;708.0;808.0;896.0 2 57.0696:[C]([C])([C])[C];81.0693:[C]([C]=[C])C([C])=[C];83.0857:[C]([C]=[C])C([C])=[C];91.0545:[C]([C]=[C][C])[c][c][C];95.0863:[C](=[C])C([C])=[C][C][C];105.0702:[C]([C]=[C][C][C])C([C])=[C];111.0447:c([C])([c])c([c]O[C])[O];122.017:[c]([C])c([c]c([n])O[C])[O];135.0289:c1([C])[c]nc([c]c1[O])O[C];135.1176:[C]([C]=[C]C([C])=[C])C([C])=[C][C];136.0295:c1([C])[c]nc([c]c1[O])O[C];139.0257:c([c][O])(c(n[c])O[C])O[C];147.1169:[C]([C]=[C]C([C])=[C][C][C])C([C])=[C];151.0243:[c]1[c]c(c(c(n1)O[C])O[C])[O];151.1113:[C][C]=[C]C([C])=[C][C]([C])[C]O[C];153.0376:[c]1[c]c(c(c(n1)O[C])O[C])[O];313.1649:[C]([C]=[C]C([C])=[C][C][C])[C]=[C][C]c1c([C])c(c(c(n1)O[C])O[C])[O];313.2112:[C]([C]=[C]C([C])=[C][C][C])C([C])=[C][C]c1c([C])[c]c(c(n1)O[C])O[C];418.2501:[C]([C]=[C]C([C])=[C][C]([C])[C]([C]([C])[O])O[C])C([C])=[C][C]c1c([C])c(c(c(n1)O[C])O[C])[O];419.2529:[C]([C]=[C]C([C])=[C][C]([C])[C]([C]([C])[O])O[C])C([C])=[C][C]c1c([C])c(c(c(n1)O[C])O[C])[O];441.2651:[C]([C]=[C]C([C])=[C][C]([C])[C](C1([C])[C]([C])O1)O[C])C([C])=[C][C]c2c([C])c(c(c(n2)O[C])O[C])[O];442.2649:[C]([C]=[C]C([C])=[C][C]([C])[C](C1([C])[C]([C])O1)O[C])C([C])=[C][C]c2c([C])c(c(c(n2)O[C])O[C])[O] 473.314123476 CNP0376474 C28H43NO5 57.0696:[C4H8]+H+;81.0693:[C6H8]+H+;83.0857:[C6H8+2H]+H+;91.0545:[C7H9-2H]+;95.0863:[C7H10]+H+;105.0702:[C8H11-2H]+;111.0447:[C6H7O2]+;122.017:[C6H6NO2-2H]+;135.0289:[C7H6NO2-H]+;135.1176:[C10H14]+H+;136.0295:[C7H6NO2]+;139.0257:[C6H7NO3-2H]+;147.1169:[C11H16-H]+;151.0243:[C7H7NO3-2H]+;151.1113:[C10H16O-H]+;153.0376:[C7H7NO3]+;313.1649:[C19H25NO3-2H]+;313.2112:[C20H26NO2]+H+;418.2501:[C24H35NO5]+H+;419.2529:[C24H35NO5+H]+H+;441.2651:[C26H37NO5-2H]+;442.2649:[C26H37NO5-H]+ UHFFFAOYSA UUCVDKJZWUISKZ 302.8543679553013 57.0696_45.0;81.0693_32.7;83.0857_28.6;91.0545_77.2;95.0863_33.1;105.0702_33.1;111.0447_20.0;122.017_24.5;135.0289_136.2;135.1176_28.2;136.0295_21.3;139.0257_24.5;147.1169_104.4;151.0243_54.5;151.1113_18.2;153.0376_77.2;313.1649_42.7;313.2112_22.3;418.2501_817.4;419.2529_190.7;441.2651_104.4;442.2649_38.1 22 71 1475 1475_CNP0376474 0.013785911382011618 0.3793860418879678 InChI=1S/C28H43NO5/c1-21(30)12-10-8-6-4-5-7-9-11-13-24-16-18-26(22(2)29-24)34-28(32)19-15-23-14-17-25(31)27(20-23)33-3/h14-15,17,19-20,22,24,26,29,31H,4-13,16,18H2,1-3H3 696.0;796.0;820.0;1201.0;796.0;1201.0;908.0;653.0;808.0;2077.0;896.0;808.0;1244.0;796.0;1977.0;1877.0;1256.0;896.0;920.0 2 57.0696:[C]([C])[C][C];81.0693:[C]([C])[C][C][C][C];83.0857:[C]([C])[C][C][C][C];95.0863:[C]([C])[C][C][C][C][C];111.0447:[c]1[c][c][c]c(c1[O])[O];136.0295:[C](=[C][c])C(=O)O[C][C]([C])[N];157.1003:[C]1[C][C]([C])[N][C]([C])[C]1O[C]=O;172.0137:[c]1[c]c([C]=[C]C(=O)O[C])[c][c]c1[O];174.0311:[c]1[c]c([C]=[C]C(=O)[O])[c]c([c]1)O[C];175.0324:[c]1[c]c([C]=[C]C(=O)[O])[c]c([c]1)O[C];239.2376:[C]([C][C][C][C][C]C([C])=O)[C][C][C][C][C]([C][C])[N];299.147:[C]([C])[C][C]1[C][C][C]([C]([C])[N]1)OC([C]=[C]c2[c][c]c([c][c]2)[O])=O;301.1407:[C]([C])[C]1[C][C][C]([C][N]1)OC([C]=[C]c2[c][c]c(c([c]2)O[C])[O])=O;313.1649:[C]([C])[C][C][C]1[C][C][C]([C]([C])[N]1)OC([C]=[C]c2[c][c]c([c][c]2)[O])=O;313.2716:[C]([C][C][C][C][C]C([C])=O)[C][C][C][C][C][N][C]([C])[C]([C])O[C]=O;418.2501:[C]([C][C][C][C][C]C([C])=O)[C][C][C][C][C]([C][C][C]OC([C]=[C][c][c]c([c][O])O[C])=O)[N];419.2529:[C]([C][C][C][C][C]C([C])=O)[C][C][C][C][C]([C][C][C]OC([C]=[C][c][c]c([c][O])O[C])=O)[N];441.2651:[C]([C][C][C][C][C][C]=O)[C][C][C][C][C]1[C][C][C]([C][N]1)OC([C]=[C]c2[c][c]c(c([c]2)O[C])[O])=O;442.2649:[C]([C][C][C][C][C][C]=O)[C][C][C][C][C]1[C][C][C]([C][N]1)OC([C]=[C]c2[c][c]c(c([c]2)O[C])[O])=O 473.314123476 CNP0114953 C28H43NO5 57.0696:[C4H8]+H+;81.0693:[C6H11-2H]+;83.0857:[C6H12-H]+;95.0863:[C7H13-2H]+;111.0447:[C6H4O2+2H]+H+;136.0295:[C7H8NO2-2H]+;157.1003:[C8H13NO2+H]+H+;172.0137:[C10H6O3-2H]+;174.0311:[C10H8O3-2H]+;175.0324:[C10H8O3-H]+;239.2376:[C15H29NO]+;299.147:[C18H22NO3-H]+;301.1407:[C17H21NO4-2H]+;313.1649:[C19H24NO3-H]+;313.2716:[C18H32NO3+2H]+H+;418.2501:[C24H37NO5-H]+;419.2529:[C24H37NO5]+;441.2651:[C26H37NO5-2H]+;442.2649:[C26H37NO5-H]+ UHFFFAOYSA STSLNURRVKPSHZ 256.3401734792293 57.0696_45.0;81.0693_32.7;83.0857_28.6;95.0863_33.1;111.0447_20.0;136.0295_21.3;157.1003_19.1;172.0137_39.1;174.0311_90.8;175.0324_20.0;239.2376_21.3;299.147_40.9;301.1407_118.1;313.1649_42.7;313.2716_24.5;418.2501_817.4;419.2529_190.7;441.2651_104.4;442.2649_38.1 19 71 1475 1475_CNP0114953 0.013097368336321523 1.0 InChI=1S/C27H41NO6/c1-16-11-12-21-19(13-16)14-17(2)20(10-8-6-7-9-18(3)30)27(21,4)25(32)23(26(33)34-5)24(31)22(28)15-29/h6-8,10,14,16,18-22,29-30,32H,9,11-13,15,28H2,1-5H3 972.0;908.0;796.0;1044.0;1172.0;1072.0;1056.0;908.0;808.0;708.0;708.0;908.0;808.0;1056.0;1001.0;1408.0;1044.0;896.0;1144.0;1044.0;960.0;960.0;448.0;448.0;1001.0;665.0;448.0;305.0;348.0;348.0 2 81.0711:[C](=[C][C])[C][C][C];91.0541:[C](=[C][C]=[C])[C][C][C];95.0853:[C]1[C][C]([C])[C][C][C]1;121.1022:[C]1[C][C][C][C]([C]=[C][C])[C]1;139.0242:[C]([C])(C([C]C(=O)O[C])=O)[N];140.0228:[C]([C])(C([C]C(=O)O[C])=O)[N];147.1159:[C](=[C][C]=[C][C]C([C])=[C])[C][C][C];153.0034:[C]([C][O])(C(C(=[C][O])[C]=O)=O)[N];154.0058:[C]([C][O])(C(C(=[C][O])[C]=O)=O)[N];155.0189:[C]([C][O])(C(C(=[C][O])[C]=O)=O)[N];156.02:[C]([C][O])(C(C(=[C][O])[C]=O)=O)[N];171.0143:[C]([C][O])(C(C(=[C][O])C(=O)[O])=O)[N];172.0131:[C]([C][O])(C(C(=[C][O])C(=O)[O])=O)[N];197.0792:[C]([C])(C(C(=C([C][C])[O])C(=O)O[C])=O)[N];199.0576:[C]([C][O])C(C(=C([C][C])[O])C(=O)O[C])=O;263.1274:[C]1[C][C]([C])[C][C]([C])[C]1[C]([C])C(=C([C]=O)C(=O)O[C])[O];281.1393:[C]=[C][C]=[C][C][C]([C])C(=C(C([C]([C][O])[N])=O)C(=O)O[C])[O];302.1427:[C]1[C][C]([C])[C][C]2[C]=C([C])[C]C([C])([C]12)C(=C([C]=O)C(=O)O[C])[O];306.1244:[C](=[C][C]=[C][C][C]([C])C(=C(C([C][N])=O)C(=O)O[C])[O])[C][C]([C])[O];307.1285:[C](=[C][C]=[C][C][C]([C])C(=C(C([C][N])=O)C(=O)O[C])[O])[C][C]([C])[O];325.2029:[C]1[C][C]([C])[C][C]([C])[C]1[C]([C])C(=C(C([C]([C][O])[N])=O)C(=O)O[C])[O];362.19:[C]1[C][C][C][C]2[C]=C([C])[C]([C])C([C])([C]12)C(=C(C([C]([C][O])[N])=O)C(=O)O[C])[O];363.1917:[C]1[C][C]([C])[C][C]2[C]=C([C])[C]C([C])([C]12)C(=C(C([C]([C][O])[N])=O)C(=O)O[C])[O];418.2492:[C]=[C][C]=[C][C]1C([C])=[C][C]2[C][C]([C])[C][C][C]2C1([C])C(=C(C([C]([C][O])[N])=O)C(=O)O[C])[O];419.2524:[C](=[C][C]=[C][C]C([C])([C]1[C][C][C]([C])[C][C]1)C(=C(C([C][C][O])=O)C(=O)O[C])[O])[C][C]([C])[O];441.2644:[C](=[C][C]=[C][C]1C([C])=[C][C]2[C][C]([C])[C][C][C]2C1([C])C(=C(C([C][C])=O)C(=O)O[C])[O])[C][C]([C])[O];442.2657:[C](=[C][C]=[C][C]1C([C])=[C][C]2[C][C]([C])[C][C][C]2C1([C])C(=C(C([C][N])=O)C(=O)O[C])[O])[C][C]([C])[O];459.2747:[C](=[C][C]=[C][C]1C([C])=[C][C]2[C][C]([C])[C][C][C]2C1([C])C(=C(C([C][C][O])=O)C(=O)O[C])[O])[C][C]([C])[O];460.2768:[C](=[C][C]=[C][C]1C([C])=[C][C]2[C][C][C][C][C]2C1([C])C(=C(C([C]([C][O])[N])=O)C(=O)O[C])[O])[C][C]([C])[O];461.2753:[C](=[C][C]=[C][C]1C([C])=[C][C]2[C][C][C][C][C]2C1([C])C(=C(C([C]([C][O])[N])=O)C(=O)O[C])[O])[C][C]([C])[O] 475.293388032 CNP0087153 C27H41NO6 81.0711:[C6H8]+H+;91.0541:[C7H9-2H]+;95.0853:[C7H12-H]+;121.1022:[C9H13]+;139.0242:[C6H7NO3-2H]+;140.0228:[C6H7NO3-H]+;147.1159:[C11H14]+H+;153.0034:[C6H5NO4-2H]+;154.0058:[C6H5NO4-H]+;155.0189:[C6H5NO4]+;156.02:[C6H5NO4]+H+;171.0143:[C6H7NO5-2H]+;172.0131:[C6H7NO5-H]+;197.0792:[C9H11NO4]+;199.0576:[C9H10O5]+H+;263.1274:[C15H20O4-H]+;281.1393:[C14H18NO5]+H+;302.1427:[C18H24O4-2H]+;306.1244:[C16H21NO5-H]+;307.1285:[C16H21NO5]+;325.2029:[C17H26NO5]+H+;362.19:[C20H28NO5]+;363.1917:[C20H30NO5-H]+;418.2492:[C24H34NO5+H]+H+;419.2524:[C24H34O6]+H+;441.2644:[C27H36O5]+H+;442.2657:[C26H37NO5-H]+;459.2747:[C27H38O6]+H+;460.2768:[C26H38NO6]+;461.2753:[C26H38NO6]+H+ UHFFFAOYSA PZBMKJNJSUCGAK 884.5672968540345 81.0711_33.0;91.0541_75.3;95.0853_58.4;121.1022_30.7;139.0242_76.8;140.0228_40.0;147.1159_47.6;153.0034_315.1;154.0058_33.0;155.0189_330.4;156.02_43.0;171.0143_922.2;172.0131_73.8;197.0792_92.2;199.0576_45.3;263.1274_33.0;281.1393_49.9;302.1427_99.9;306.1244_123.0;307.1285_63.8;325.2029_34.6;362.19_130.6;363.1917_92.2;418.2492_61.5;419.2524_76.8;441.2644_107.6;442.2657_92.2;459.2747_999.0;460.2768_453.4;461.2753_161.4 30 57 1415 1415_CNP0087153 1.0 0.9730082455837058 InChI=1S/C27H41NO6/c1-16-11-17(2)13-19(4)26(31)20(15-28)7-5-6-8-24(21-9-10-22(21)27(32)33)34-25(30)14-23(29)18(3)12-16/h5-7,16-19,21-24,26,29,31H,8-14H2,1-4H3,(H,32,33) 1056.0;1520.0;1056.0;1156.0;1256.0;1056.0;696.0;796.0;1144.0;1392.0;1492.0;796.0;796.0;1244.0;1144.0;1056.0;1044.0;696.0;796.0;1156.0;696.0;1156.0;696.0;796.0;696.0;796.0;808.0;708.0;448.0;348.0;348.0 2 81.0711:[C]1[C][C]([C]1)[C][C];91.0541:[C]([C])[C][C]1[C][C][C]1;95.0853:[C]([C])([C])[C][C]([C])[C];121.0652:[C](=[C])[C][C]([C]1[C][C][C]1)[O];121.1022:[C]([C])[C][C]([C])[C][C]([C])[C];147.1159:[C]([C])([C])[C][C]([C])[C]C(=[C])C#N;197.0792:[C](=[C])[C][C]([C]1[C][C][C]1C(=O)[O])O[C]=O;199.0576:[C]1[C][C]([C]1C(=O)[O])[C]OC([C][C][O])=O;203.1264:[C]=[C][C]=C(C#N)[C]([C]([C])[C][C]([C])[C][C])[O];250.0624:[C](=[C][C]=C(C#N)[C][O])[C][C]([C][C]C(=O)[O])O[C]=O;251.0673:[C](=[C][C]=C(C#N)[C][O])[C][C]([C][C]C(=O)[O])O[C]=O;263.1274:[C](=[C][C]=[C]C#N)[C][C]([C]1[C][C][C]1C(=O)[O])OC([C])=O;281.1393:[C](=[C])[C][C]([C]1[C][C][C]1C(=O)[O])OC([C][C]([C]([C])[C])[O])=O;299.1494:[C](=[C][C]=C(C#N)[C]([C]([C])[C][C][C])[O])[C][C]([C]1[C][C][C]1)O[C]=O;300.1495:[C](=[C][C]=C(C#N)[C]([C]([C])[C][C][C])[O])[C][C]([C]1[C][C][C]1)O[C]=O;301.1413:[C](=[C][C]=C(C#N)[C][C]([C])[C])[C][C]([C]1[C][C][C]1C(=O)[O])O[C]=O;302.1427:[C](=[C][C]=C(C#N)[C]([C][C])[O])[C][C]([C]1[C][C][C]1)OC([C][C][O])=O;306.1244:[C](=[C][C]=C(C#N)[C]([C][C])[O])[C][C]([C]1[C][C][C]1C(=O)[O])O[C]=O;307.1285:[C](=[C][C]=C(C#N)[C]([C][C])[O])[C][C]([C]1[C][C][C]1C(=O)[O])O[C]=O;313.1255:[C](=[C][C]=[C]C#N)[C][C]([C]1[C][C][C]1C(=O)[O])OC([C][C][C]([C])[C])=O;325.2029:[C](=[C])[C][C]([C]1[C][C][C]1C(=O)[O])OC([C][C]([C]([C])[C][C]([C])[C])[O])=O;343.1317:[C](=[C][C]=C(C#N)[C]([C]([C])[C])[O])[C][C]([C]1[C][C][C]1C(=O)[O])OC([C][C])=O;362.19:[C](=[C][C]=C(C#N)[C]([C]([C])[C][C]([C])[C])[O])[C][C]([C]1[C][C][C]1C(=O)[O])O[C]=O;363.1917:[C](=[C][C]=C(C#N)[C]([C]([C])[C][C]([C])[C])[O])[C][C]([C]1[C][C][C]1C(=O)[O])O[C]=O;418.2492:[C](=[C][C]=C(C#N)[C]([C]([C])[C][C]([C])[C][C]([C])[C])[O])[C][C]([C]1[C][C][C]1C(=O)[O])OC([C])=O;419.2524:[C](=[C][C]=C(C#N)[C]([C]([C])[C][C]([C])[C][C]([C])[C])[O])[C][C]([C]1[C][C][C]1C(=O)[O])OC([C])=O;441.2644:[C]1=[C][C]=C(C#N)[C]([C]([C])[C][C]([C])[C][C][C][C]([C])[C][C]C(=O)O[C]([C]1)[C]2[C][C][C]2C(=O)[O])[O];442.2657:[C]1=[C][C]=C(C#N)[C]([C]([C])[C][C]([C])[C][C][C][C]([C])[C][C]C(=O)O[C]([C]1)[C]2[C][C][C]2C(=O)[O])[O];459.2747:[C]1=[C][C]=C(C#N)[C]([C]([C])[C][C]([C])[C][C][C][C]([C])[C]([C]C(=O)O[C]([C]1)[C]2[C][C][C]2C(=O)[O])[O])[O];460.2768:[C]1=[C][C]=C(C#N)[C]([C]([C])[C][C]([C])[C][C][C][C]([C])[C]([C]C(=O)O[C]([C]1)[C]2[C][C][C]2C(=O)[O])[O])[O];461.2753:[C]1=[C][C]=C(C#N)[C]([C]([C])[C][C]([C])[C][C][C][C]([C])[C]([C]C(=O)O[C]([C]1)[C]2[C][C][C]2C(=O)[O])[O])[O] 475.293388032 CNP0255653 C27H41NO6 81.0711:[C6H8]+H+;91.0541:[C7H9-2H]+;95.0853:[C7H11]+;121.0652:[C8H10O-H]+;121.1022:[C9H15-2H]+;147.1159:[C10H13N]+;197.0792:[C10H12O4]+H+;199.0576:[C9H12O5-H]+;203.1264:[C13H18NO-H]+;250.0624:[C12H11NO5]+H+;251.0673:[C12H11NO5+H]+H+;263.1274:[C14H15NO4+H]+H+;281.1393:[C15H22O5-H]+;299.1494:[C18H23NO3-2H]+;300.1495:[C18H23NO3-H]+;301.1413:[C17H19NO4]+;302.1427:[C17H20NO4]+;306.1244:[C16H19NO5]+H+;307.1285:[C16H19NO5+H]+H+;313.1255:[C18H20NO4-H]+;325.2029:[C18H28O5]+H+;343.1317:[C19H22NO5-H]+;362.19:[C20H27NO5]+H+;363.1917:[C20H27NO5+H]+H+;418.2492:[C24H35NO5]+H+;419.2524:[C24H35NO5+H]+H+;441.2644:[C26H36NO5-H]+;442.2657:[C26H36NO5]+;459.2747:[C26H38NO6-H]+;460.2768:[C26H38NO6]+;461.2753:[C26H38NO6]+H+ UHFFFAOYSA AOKPUKQFVXDBSJ 860.6912736126651 81.0711_33.0;91.0541_75.3;95.0853_58.4;121.0652_36.1;121.1022_30.7;147.1159_47.6;197.0792_92.2;199.0576_45.3;203.1264_34.6;250.0624_161.4;251.0673_49.2;263.1274_33.0;281.1393_49.9;299.1494_66.1;300.1495_49.2;301.1413_146.0;302.1427_99.9;306.1244_123.0;307.1285_63.8;313.1255_33.8;325.2029_34.6;343.1317_36.9;362.19_130.6;363.1917_92.2;418.2492_61.5;419.2524_76.8;441.2644_107.6;442.2657_92.2;459.2747_999.0;460.2768_453.4;461.2753_161.4 31 57 1415 1415_CNP0255653 0.012092304783765452 0.9694996844065106 InChI=1S/C27H41NO6/c1-7-14(2)10-15(3)11-17(5)26-16(4)8-9-21(34-26)22-23(30)19(13-28(6)27(22)33)18-12-20(29)25(32)24(18)31/h8,11,13-15,18,20-21,24-26,29-32H,7,9-10,12H2,1-6H3 796.0;1256.0;1056.0;896.0;1160.0;1056.0;796.0;1256.0;1044.0;1265.0;1168.0;1068.0;1044.0;972.0;896.0;796.0;1144.0;1044.0;808.0;708.0;1172.0;1144.0;1244.0;958.0;1001.0;765.0;665.0;405.0;305.0;305.0 2 81.0711:[C]([C])([C])[C]=[C][C];91.0541:C([C])(=[C])[C]C([C])=[C];95.0853:[C]([C])([C])[C]=C([C])[C];121.013:[c]1[c]n([C])c([c]c1[O])=O;121.0652:[C]1[C]=C([C])[C]([C][C])O[C]1;121.1022:[C]([C])[C]=C([C])[C]C([C])=[C];122.0142:[c]1[c]n([C])c([c]c1[O])=O;147.1159:[C][C]=C([C])[C]C([C])=[C][C]([C])[C];197.0792:c1([c]n([C])c([c]c1[O])=O)[C][C]([C][O])[O];199.0576:[C]1([C][C]([C]([C]1[O])[O])[O])[c]c([c]c=O)[O];250.0624:[C]1([C][C][C]([C]1[O])[O])c2[c]n([C])c(c([C][O])c2[O])=O;251.0673:[C]1([C][C][C]([C]1[O])[O])c2[c]n([C])c(c([C][O])c2[O])=O;263.1274:[C]1[C]=C([C])[C]O[C]1c2c(c([c]n([C])c2=O)[C][C][O])[O];281.1393:[C]([C])[C]c1c(c([c]n([C])c1=O)[C]2[C][C]([C]([C]2[O])[O])[O])[O];299.1494:[C]1[C]=C([C])[C](C([C])=[C][C]([C])[C])O[C]1c2c([c][c]n([C])c2=O)[O];300.1495:[C]1[C]=C([C])[C](C([C])=[C][C]([C])[C])O[C]1c2c([c][c]n([C])c2=O)[O];301.1413:[C]1[C]=C([C])[C](C([C])=[C])O[C]1c2c(c([c]n([C])c2=O)[C][C][O])[O];302.1427:[C]1[C]=C([C])[C](C([C])=[C])O[C]1c2c(c([c]n([C])c2=O)[C][C][O])[O];306.1244:[C]([C]=[C][C])[C]c1c(c([c]n([C])c1=O)[C]2[C][C]([C]([C]2[O])[O])[O])[O];307.1285:[C]([C]=[C][C])[C]c1c(c([c]n([C])c1=O)[C]2[C][C]([C]([C]2[O])[O])[O])[O];343.1317:[C]1[C]=C([C])[C]([C][C])O[C]1c2c(c([c]n([C])c2=O)[C]3[C][C][C]([C]3[O])[O])[O];362.19:[C]1[C]=C([C])[C](C([C])=[C][C][C])O[C]1c2c(c([c]n([C])c2=O)[C][C]([C][O])[O])[O];363.1917:[C]1[C]=C([C])[C](C([C])=[C][C][C])O[C]1c2c(c([c]n([C])c2=O)[C][C]([C][O])[O])[O];418.2492:[C]1[C]=C([C])[C](C([C])=[C][C]([C])[C][C][C])O[C]1c(c(c([c])[C]2[C][C]([C]([C]2[O])[O])[O])[O])c=O;419.2524:[C]1[C]=C([C])[C](C([C])=[C][C]([C])[C][C][C])O[C]1[c]c(c([c]n[C])[C]2[C][C]([C]([C]2[O])[O])[O])[O];441.2644:[C]([C])[C]([C])[C][C]([C])[C]=C([C])[C]1C([C])=[C][C][C](c2c(c([c]nc2=O)[C]3[C][C][C]([C]3[O])[O])[O])O1;442.2657:[C]([C])[C]([C])[C][C]([C])[C]=C([C])[C]1C([C])=[C][C][C](c2c(c([c]nc2=O)[C]3[C][C][C]([C]3[O])[O])[O])O1;459.2747:[C]([C])[C]([C])[C][C]([C])[C]=C([C])[C]1C([C])=[C][C][C](c2c(c([c]nc2=O)[C]3[C][C]([C]([C]3[O])[O])[O])[O])O1;460.2768:[C]([C])[C]([C])[C][C]([C])[C]=C([C])[C]1C([C])=[C][C][C](c2c(c([c]nc2=O)[C]3[C][C]([C]([C]3[O])[O])[O])[O])O1;461.2753:[C]([C])[C]([C])[C][C]([C])[C]=C([C])[C]1C([C])=[C][C][C](c2c(c([c]nc2=O)[C]3[C][C]([C]([C]3[O])[O])[O])[O])O1 475.29338803200005 CNP0337698 C27H41NO6 81.0711:[C6H10-H]+;91.0541:[C7H9-2H]+;95.0853:[C7H11]+;121.013:[C6H5NO2-2H]+;121.0652:[C8H11O-2H]+;121.1022:[C9H13]+;122.0142:[C6H5NO2-H]+;147.1159:[C11H17-2H]+;197.0792:[C9H10NO4]+H+;199.0576:[C9H10O5]+H+;250.0624:[C12H13NO5-H]+;251.0673:[C12H13NO5]+;263.1274:[C14H16NO4]+H+;281.1393:[C14H18NO5]+H+;299.1494:[C18H23NO3-2H]+;300.1495:[C18H23NO3-H]+;301.1413:[C17H20NO4-H]+;302.1427:[C17H20NO4]+;306.1244:[C16H21NO5-H]+;307.1285:[C16H21NO5]+;343.1317:[C19H23NO5-2H]+;362.19:[C20H26NO5+H]+H+;363.1917:[C20H26NO5+2H]+H+;418.2492:[C24H33O6]+H+;419.2524:[C24H36NO5]+H+;441.2644:[C26H36NO5-H]+;442.2657:[C26H36NO5]+;459.2747:[C26H38NO6-H]+;460.2768:[C26H38NO6]+;461.2753:[C26H38NO6]+H+ UHFFFAOYSA FKSBRAYYHPBCEM 857.5877151363065 81.0711_33.0;91.0541_75.3;95.0853_58.4;121.013_668.6;121.0652_36.1;121.1022_30.7;122.0142_99.9;147.1159_47.6;197.0792_92.2;199.0576_45.3;250.0624_161.4;251.0673_49.2;263.1274_33.0;281.1393_49.9;299.1494_66.1;300.1495_49.2;301.1413_146.0;302.1427_99.9;306.1244_123.0;307.1285_63.8;343.1317_36.9;362.19_130.6;363.1917_92.2;418.2492_61.5;419.2524_76.8;441.2644_107.6;442.2657_92.2;459.2747_999.0;460.2768_453.4;461.2753_161.4 30 57 1415 1415_CNP0337698 0.011963570257937808 0.9524564655040122 InChI=1S/C27H41NO6/c1-16-10-17(2)12-19(4)25(31)20(15-28)8-6-7-9-23(21-14-27(21,5)26(32)33)34-24(30)13-22(29)18(3)11-16/h6-8,16-19,21-23,25,29,31H,9-14H2,1-5H3,(H,32,33) 1056.0;1520.0;1056.0;1156.0;1256.0;1244.0;1056.0;696.0;796.0;1144.0;796.0;796.0;1244.0;1144.0;1056.0;1044.0;696.0;796.0;1156.0;696.0;1156.0;696.0;796.0;696.0;796.0;808.0;708.0;448.0;348.0;348.0 2 81.0711:[C]1([C][C]1[C])[C][C];91.0541:[C]([C])[C][C]1[C][C]1[C];95.0853:[C]([C])([C])[C][C]([C])[C];121.0652:[C](=[C])[C][C]([C]1[C][C]1[C])[O];121.1022:[C]([C])[C][C]([C])[C][C]([C])[C];139.0068:[C]1([C][C]1C(=O)[O])[C]O[C]=O;147.1159:[C]([C])([C])[C][C]([C])[C]C(=[C])C#N;197.0792:[C](=[C])[C][C]([C]1[C]C1([C])C(=O)[O])O[C]=O;199.0576:[C]1([C]C1([C])C(=O)[O])[C]OC([C][C][O])=O;203.1264:[C]=[C][C]=C(C#N)[C]([C]([C])[C][C]([C])[C][C])[O];263.1274:[C](=[C][C]=[C]C#N)[C][C]([C]1[C]C1([C])C(=O)[O])OC([C])=O;281.1393:[C](=[C])[C][C]([C]1[C]C1([C])C(=O)[O])OC([C][C]([C]([C])[C])[O])=O;299.1494:[C](=[C][C]=C(C#N)[C]([C]([C])[C][C][C])[O])[C][C]([C]1[C][C]1[C])O[C]=O;300.1495:[C](=[C][C]=C(C#N)[C]([C]([C])[C][C][C])[O])[C][C]([C]1[C][C]1[C])O[C]=O;301.1413:[C](=[C][C]=C(C#N)[C][C]([C])[C])[C][C]([C]1[C]C1([C])C(=O)[O])O[C]=O;302.1427:[C](=[C][C]=C(C#N)[C]([C][C])[O])[C][C]([C]1[C][C]1[C])OC([C][C][O])=O;306.1244:[C](=[C][C]=C(C#N)[C]([C][C])[O])[C][C]([C]1[C]C1([C])C(=O)[O])O[C]=O;307.1285:[C](=[C][C]=C(C#N)[C]([C][C])[O])[C][C]([C]1[C]C1([C])C(=O)[O])O[C]=O;313.1255:[C](=[C][C]=[C]C#N)[C][C]([C]1[C]C1([C])C(=O)[O])OC([C][C][C]([C])[C])=O;325.2029:[C](=[C])[C][C]([C]1[C]C1([C])C(=O)[O])OC([C][C]([C]([C])[C][C]([C])[C])[O])=O;343.1317:[C](=[C][C]=C(C#N)[C]([C]([C])[C])[O])[C][C]([C]1[C]C1([C])C(=O)[O])OC([C][C])=O;362.19:[C](=[C][C]=C(C#N)[C]([C]([C])[C][C]([C])[C])[O])[C][C]([C]1[C]C1([C])C(=O)[O])O[C]=O;363.1917:[C](=[C][C]=C(C#N)[C]([C]([C])[C][C]([C])[C])[O])[C][C]([C]1[C]C1([C])C(=O)[O])O[C]=O;418.2492:[C](=[C][C]=C(C#N)[C]([C]([C])[C][C]([C])[C][C]([C])[C])[O])[C][C]([C]1[C]C1([C])C(=O)[O])OC([C])=O;419.2524:[C](=[C][C]=C(C#N)[C]([C]([C])[C][C]([C])[C][C]([C])[C])[O])[C][C]([C]1[C]C1([C])C(=O)[O])OC([C])=O;441.2644:[C]1=[C][C]=C(C#N)[C]([C]([C])[C][C]([C])[C][C][C][C]([C])[C][C]C(=O)O[C]([C]1)[C]2[C]C2([C])C(=O)[O])[O];442.2657:[C]1=[C][C]=C(C#N)[C]([C]([C])[C][C]([C])[C][C][C][C]([C])[C][C]C(=O)O[C]([C]1)[C]2[C]C2([C])C(=O)[O])[O];459.2747:[C]1=[C][C]=C(C#N)[C]([C]([C])[C][C]([C])[C][C][C][C]([C])[C]([C]C(=O)O[C]([C]1)[C]2[C]C2([C])C(=O)[O])[O])[O];460.2768:[C]1=[C][C]=C(C#N)[C]([C]([C])[C][C]([C])[C][C][C][C]([C])[C]([C]C(=O)O[C]([C]1)[C]2[C]C2([C])C(=O)[O])[O])[O];461.2753:[C]1=[C][C]=C(C#N)[C]([C]([C])[C][C]([C])[C][C][C][C]([C])[C]([C]C(=O)O[C]([C]1)[C]2[C]C2([C])C(=O)[O])[O])[O] 475.293388032 CNP0240014 C27H41NO6 81.0711:[C6H8]+H+;91.0541:[C7H9-2H]+;95.0853:[C7H11]+;121.0652:[C8H10O-H]+;121.1022:[C9H15-2H]+;139.0068:[C6H5O4-2H]+;147.1159:[C10H13N]+;197.0792:[C10H12O4]+H+;199.0576:[C9H12O5-H]+;203.1264:[C13H18NO-H]+;263.1274:[C14H15NO4+H]+H+;281.1393:[C15H22O5-H]+;299.1494:[C18H23NO3-2H]+;300.1495:[C18H23NO3-H]+;301.1413:[C17H19NO4]+;302.1427:[C17H20NO4]+;306.1244:[C16H19NO5]+H+;307.1285:[C16H19NO5+H]+H+;313.1255:[C18H20NO4-H]+;325.2029:[C18H28O5]+H+;343.1317:[C19H22NO5-H]+;362.19:[C20H27NO5]+H+;363.1917:[C20H27NO5+H]+H+;418.2492:[C24H35NO5]+H+;419.2524:[C24H35NO5+H]+H+;441.2644:[C26H36NO5-H]+;442.2657:[C26H36NO5]+;459.2747:[C26H38NO6-H]+;460.2768:[C26H38NO6]+;461.2753:[C26H38NO6]+H+ UHFFFAOYSA UDZICKVESDOJCX 842.511841062032 81.0711_33.0;91.0541_75.3;95.0853_58.4;121.0652_36.1;121.1022_30.7;139.0068_61.5;147.1159_47.6;197.0792_92.2;199.0576_45.3;203.1264_34.6;263.1274_33.0;281.1393_49.9;299.1494_66.1;300.1495_49.2;301.1413_146.0;302.1427_99.9;306.1244_123.0;307.1285_63.8;313.1255_33.8;325.2029_34.6;343.1317_36.9;362.19_130.6;363.1917_92.2;418.2492_61.5;419.2524_76.8;441.2644_107.6;442.2657_92.2;459.2747_999.0;460.2768_453.4;461.2753_161.4 30 57 1415 1415_CNP0240014 0.01194585794658944 0.9423895283628652 InChI=1S/C21H41N5O7/c1-9(25-3)13-6-5-10(22)19(31-13)32-16-11(23)7-12(24)17(14(16)27)33-20-15(28)18(26-4)21(2,29)8-30-20/h6,9-12,14-20,25-29H,5,7-8,22-24H2,1-4H3 1044.0;1256.0;1013.0;865.0;1268.0;1213.0;1013.0;1013.0;348.0;448.0;920.0;665.0;610.0;865.0;305.0;305.0;305.0;1201.0;1068.0;1504.0;1144.0 2 91.0541:[C]([C][N])([C][O])[O];121.0652:[C]([C]([C]([O])[O])[O])[N][C];147.1159:[C]1([C][C]([C]([C]([C]1)[O])[O])[N])[N];159.1186:[C]=1[C][C]([C](OC1[C]([C])[N])[O])[N];197.0792:[C]=1[C][C]([C](OC1[C]([C])[N])O[C][C][O])[N];203.1264:[C]1([C][C]([C][C]([C]1O[C]([C][N])[O])[O])[N])[N];263.1274:[C]([C]([C]O[C]1[C]([C](C([C])([C]O1)[O])[N][C])[O])[O])O[C];299.1494:[C]=1[C][C]([C](O[C]1)O[C]2[C]([C][C]([C]([C]2[O])O[C]O[C])[N])[N])[N];300.1495:[C]=1[C][C]([C](O[C]1)O[C]2[C]([C][C]([C]([C]2[O])O[C]O[C])[N])[N])[N];301.1413:[C]1([C][C]([C]([C]([C]1O[C])[O])O[C]2[C]([C]C([C])([C]O2)[O])[O])[N])[N];302.1427:[C]1[C][C]([C]([C]([C]1[O])[O])O[C]2[C]([C](C([C])([C]O2)[O])[N][C])[O])[N];313.1255:[C]1[C][C]([C]([C]([C]1O[C])[O])O[C]2[C]([C](C([C])([C]O2)[O])[N][C])[O])[N];362.19:[C]([C])([C]([O])O[C]1[C]([C][C]([C]([C]1[O])O[C]2[C]([C]C([C])([C]O2)[O])[O])[N])[N])[N];363.1917:[C]1([C][C]([C]([C]([C]1O[C]([C][N])[O])[O])O[C]2[C]([C](C([C])([C]O2)[O])[N])[O])[N])[N];418.2492:[C]=1[C][C]([C](O[C]1)O[C]2[C]([C][C]([C]([C]2[O])O[C]3[C]([C](C([C])([C]O3)[O])[N][C])[O])[N])[N])[N];419.2524:[C]=1[C][C]([C](O[C]1)O[C]2[C]([C][C]([C]([C]2[O])O[C]3[C]([C](C([C])([C]O3)[O])[N][C])[O])[N])[N])[N];441.2644:[C]=1[C][C][C](OC1[C]([C])[N][C])O[C]2[C]([C][C]([C]([C]2)O[C]3[C]([C](C([C])([C]O3)[O])[N][C])[O])[N])[N];442.2657:[C]=1[C][C][C](OC1[C]([C])[N][C])O[C]2[C][C][C]([C]([C]2[O])O[C]3[C]([C](C([C])([C]O3)[O])[N][C])[O])[N];459.2747:[C]=1[C][C][C](OC1[C]([C])[N][C])O[C]2[C]([C][C]([C]([C]2[O])O[C]3[C]([C](C([C])([C]O3)[O])[N][C])[O])[N])[N];460.2768:[C]=1[C][C]([C](OC1[C]([C])[N])O[C]2[C]([C][C]([C]([C]2[O])O[C]3[C]([C](C([C])([C]O3)[O])[N][C])[O])[N])[N])[N];461.2753:[C]=1[C][C]([C](OC1[C]([C])[N])O[C]2[C]([C][C]([C]([C]2[O])O[C]3[C]([C](C([C])([C]O3)[O])[N][C])[O])[N])[N])[N] 475.300598652 CNP0287340 C21H41N5O7 91.0541:[C3H6NO2+2H]+H+;121.0652:[C4H8NO3+2H]+H+;147.1159:[C6H12N2O2+2H]+H+;159.1186:[C7H12N2O2+2H]+H+;197.0792:[C9H15N2O3-2H]+;203.1264:[C8H16N3O3]+H+;263.1274:[C11H19NO6+H]+H+;299.1494:[C13H22N3O5-H]+;300.1495:[C13H22N3O5]+;301.1413:[C13H21N2O6]+;302.1427:[C13H24N2O6-2H]+;313.1255:[C14H23N2O6-2H]+;362.19:[C15H27N3O7]+H+;363.1917:[C14H27N4O7]+;418.2492:[C18H33N4O7]+H+;419.2524:[C18H33N4O7+H]+H+;441.2644:[C21H36N4O6]+H+;442.2657:[C21H35N3O7]+H+;459.2747:[C21H38N4O7]+H+;460.2768:[C20H38N5O7]+;461.2753:[C20H38N5O7]+H+ UHFFFAOYSA LLLRNXQDWBZVIL 833.606957687488 91.0541_75.3;121.0652_36.1;147.1159_47.6;159.1186_31.5;197.0792_92.2;203.1264_34.6;263.1274_33.0;299.1494_66.1;300.1495_49.2;301.1413_146.0;302.1427_99.9;313.1255_33.8;362.19_130.6;363.1917_92.2;418.2492_61.5;419.2524_76.8;441.2644_107.6;442.2657_92.2;459.2747_999.0;460.2768_453.4;461.2753_161.4 21 57 1415 1415_CNP0287340 0.011668877588090308 0.9190266733185384 InChI=1S/C27H41NO6/c1-16-9-8-10-17(2)25(31)19(4)26(32)27(6,7)23(29)14-24(30)34-22(12-11-16)18(3)13-21-15-33-20(5)28-21/h11,13,15,17,19,22-23,25,29,31H,8-10,12,14H2,1-7H3 796.0;796.0;1256.0;1056.0;1256.0;1168.0;1256.0;708.0;1044.0;1244.0;1156.0;1056.0;1156.0;1056.0;796.0;696.0;808.0;696.0;796.0;696.0;696.0;808.0;708.0;448.0;348.0;348.0 2 81.0711:[C]([C])C([C])=[C][C];95.0853:[C]([C][C])C([C])=[C][C];121.0652:[C]([C]=[C][C])[C](C([C])=[C])[O];121.1022:[C]([C]=C([C])[C])[C]C([C])=[C];147.1159:[C]([C][C])C([C])=[C][C][C]C([C])=[C];197.0792:[C]([C])([C][O])C(C([C])([C])[C][C]C(=O)[O])=O;199.0576:[C]([C]C(=O)[O])(C([C])([C])C([C][C][O])=O)[O];203.1264:[C]([C]=C([C])[C])[C]C([C])=[C]c1[c]oc([C])n1;263.1274:[C]([C]=[C])[C](C([C])=[C]c1[c]oc([C])n1)OC([C][C][O])=O;281.1393:[C](=[C]c1[c]oc([C])n1)[C]OC([C][C](C([C])([C])[C]=O)[O])=O;299.1494:[C]([C][C])C([C])=[C][C][C](C([C])=[C]c1[c]oc([C])n1)OC([C][C])=O;300.1495:[C]([C][C])C([C])=[C][C][C](C([C])=[C]c1[c]oc([C])n1)OC([C][C])=O;301.1413:C([C])(=[C]c1[c]oc([C])n1)[C]OC([C][C]C([C])([C])C([C][C])=O)=O;302.1427:C([C])(=[C]c1[c]oc([C])n1)[C]OC([C][C]C([C])([C])C([C][C])=O)=O;306.1244:C([C])(=[C]c1[c]oc([C])n1)[C]([C])OC([C][C](C([C])([C])[C]=O)[O])=O;307.1285:C([C])(=[C]c1[c]oc([C])n1)[C]([C])OC([C][C](C([C])([C])[C]=O)[O])=O;325.2029:[C]([C][C][C]([C])[C]([C]([C])C(C([C])([C])[C]([C]C(=O)[O])[O])=O)[O])C([C])=[C];362.19:[C]([C]=C([C])[C])[C](C([C])=[C]c1[c]oc([C])n1)OC([C][C](C([C])([C])[C]=O)[O])=O;363.1917:[C]([C]=C([C])[C])[C](C([C])=[C]c1[c]oc([C])n1)OC([C][C](C([C])([C])[C]=O)[O])=O;418.2492:[C]([C][C])C([C])=[C][C][C](C([C])=[C]c1[c]oc([C])n1)OC([C][C](C([C])([C])C([C][C])=O)[O])=O;419.2524:[C]([C][C][C]([C])[C][O])C([C])=[C][C][C](C([C])=[C]c1[c]oc([C])n1)OC([C][C]([C]([C])[C])[O])=O;441.2644:[C]1[C][C][C]([C])[C]([C]([C])C(C([C])([C])[C][C]C(=O)O[C]([C][C]=[C]1)C([C])=[C]c2[c]oc([C])n2)=O)[O];442.2657:[C]1[C][C][C]([C])[C]([C]([C])C(C([C])([C])[C][C]C(=O)O[C]([C][C]=[C]1)C([C])=[C]c2[c]oc([C])n2)=O)[O];459.2747:[C]1[C][C][C]([C])[C]([C]([C])C(C([C])([C])[C]([C]C(=O)O[C]([C][C]=[C]1)C([C])=[C]c2[c]oc([C])n2)[O])=O)[O];460.2768:[C]1[C][C][C]([C])[C]([C]([C])C(C([C])([C])[C]([C]C(=O)O[C]([C][C]=[C]1)C([C])=[C]c2[c]oc([C])n2)[O])=O)[O];461.2753:[C]1[C][C][C]([C])[C]([C]([C])C(C([C])([C])[C]([C]C(=O)O[C]([C][C]=[C]1)C([C])=[C]c2[c]oc([C])n2)[O])=O)[O] 475.293388032 CNP0315582 C27H41NO6 81.0711:[C6H10-H]+;95.0853:[C7H12-H]+;121.0652:[C8H11O-2H]+;121.1022:[C9H13]+;147.1159:[C11H17-2H]+;197.0792:[C10H14O4-H]+;199.0576:[C9H13O5-2H]+;203.1264:[C13H17NO]+;263.1274:[C14H16NO4]+H+;281.1393:[C14H16NO5+2H]+H+;299.1494:[C18H22NO3-H]+;300.1495:[C18H22NO3]+;301.1413:[C17H20NO4-H]+;302.1427:[C17H20NO4]+;306.1244:[C16H21NO5-H]+;307.1285:[C16H21NO5]+;325.2029:[C18H30O5-H]+;362.19:[C20H27NO5]+H+;363.1917:[C20H27NO5+H]+H+;418.2492:[C24H35NO5]+H+;419.2524:[C24H37NO5]+;441.2644:[C26H36NO5-H]+;442.2657:[C26H36NO5]+;459.2747:[C26H38NO6-H]+;460.2768:[C26H38NO6]+;461.2753:[C26H38NO6]+H+ UHFFFAOYSA QJBTYCVYJKZKMC 812.9409401541353 81.0711_33.0;95.0853_58.4;121.0652_36.1;121.1022_30.7;147.1159_47.6;197.0792_92.2;199.0576_45.3;203.1264_34.6;263.1274_33.0;281.1393_49.9;299.1494_66.1;300.1495_49.2;301.1413_146.0;302.1427_99.9;306.1244_123.0;307.1285_63.8;325.2029_34.6;362.19_130.6;363.1917_92.2;418.2492_61.5;419.2524_76.8;441.2644_107.6;442.2657_92.2;459.2747_999.0;460.2768_453.4;461.2753_161.4 26 57 1415 1415_CNP0315582 0.011636243687498271 0.9074012517587682 InChI=1S/C21H41N5O7/c1-4-26-13-7-12(24)16(32-19-11(23)6-5-10(8-22)31-19)14(27)17(13)33-20-15(28)18(25-3)21(2,29)9-30-20/h5,11-20,25-29H,4,6-9,22-24H2,1-3H3 1013.0;1256.0;1492.0;865.0;1268.0;1013.0;1013.0;696.0;696.0;1280.0;665.0;610.0;1056.0;305.0;305.0;305.0;1001.0;1001.0;1504.0;1113.0 2 91.0541:[C]([C][N])([C][O])[O];121.0652:[C]([C]([C]([O])[O])[O])[N][C];147.1159:[C]([C]([C])[O])(C([C])([C])[O])[N][C];159.1186:[C]([C])[N][C]([C][C][N])[C]([C][O])[O];197.0792:[C]1[C]=C([C])O[C]([C]1[N])O[C]([C][N])[C][O];203.1264:[C]([C])O[C]1[C]([C](C([C])([C]O1)[O])[N][C])[O];263.1274:[C]([C]([C]O[C]1[C]([C](C([C])([C]O1)[O])[N][C])[O])[O])O[C];299.1494:[C]1[C]=C([C][N])O[C]([C]1[N])O[C]2[C]([C][C][C]([C]2[O])O[C][O])[N];300.1495:[C]1[C]=C([C][N])O[C]([C]1[N])O[C]2[C]([C][C][C]([C]2[O])O[C][O])[N];301.1413:[C]1[C]=C([C][N])O[C]([C]1[N])O[C][C]([C]O[C]O[C][C]([C])[O])[O];302.1427:[C]1([C][C][C]([C]([C]1[O])[O])O[C]2[C]([C](C([C])([C]O2)[O])[N][C])[O])[N];362.19:[C]1([C][C][C]([C]([C]1O[C]([C][N])[O])[O])O[C]2[C]([C](C([C])([C]O2)[O])[N][C])[O])[N];363.1917:[C]1([C][C][C]([C]([C]1O[C]([C][N])[O])[O])O[C]2[C]([C](C([C])([C]O2)[O])[N][C])[O])[N];418.2492:[C]1[C]=C([C][N])O[C]([C]1[N])O[C]([C]([C])[N])[C]([C]O[C]2[C]([C](C([C])([C]O2)[O])[N][C])[O])[O];419.2524:[C]1[C]=C([C][N])O[C]([C]1[N])O[C]([C]([C])[N])[C]([C]O[C]2[C]([C](C([C])([C]O2)[O])[N][C])[O])[O];441.2644:[C]([C])[N][C]1[C][C]([C]([C][C]1O[C]2[C]([C](C([C])([C]O2)[O])[N][C])[O])O[C]3[C]([C][C]=C([C])O3)[N])[N];442.2657:[C]([C])[N][C]1[C][C]([C]([C]([C]1O[C]2[C]([C](C([C])([C]O2)[O])[N][C])[O])[O])O[C]3[C][C][C]=C([C])O3)[N];459.2747:[C]([C])[N][C]1[C][C]([C]([C]([C]1O[C]2[C]([C](C([C])([C]O2)[O])[N][C])[O])[O])O[C]3[C]([C][C]=C([C])O3)[N])[N];460.2768:[C]([C])[N][C]1[C][C]([C]([C]([C]1O[C]2[C]([C](C([C])([C]O2)[O])[N])[O])[O])O[C]3[C]([C][C]=C([C][N])O3)[N])[N];461.2753:[C]([C])[N][C]1[C][C]([C]([C]([C]1O[C]2[C]([C](C([C])([C]O2)[O])[N])[O])[O])O[C]3[C]([C][C]=C([C][N])O3)[N])[N] 475.3005986519999 CNP0148603 C21H41N5O7 91.0541:[C3H6NO2+2H]+H+;121.0652:[C4H8NO3+2H]+H+;147.1159:[C7H14NO2+2H]+H+;159.1186:[C7H15N2O2]+;197.0792:[C9H13N2O3]+;203.1264:[C9H16NO4]+H+;263.1274:[C11H19NO6+H]+H+;299.1494:[C13H22N3O5-H]+;300.1495:[C13H22N3O5]+;301.1413:[C13H22N2O6-H]+;302.1427:[C13H24N2O6-2H]+;362.19:[C15H28N3O7]+;363.1917:[C15H28N3O7]+H+;418.2492:[C18H34N4O7]+;419.2524:[C18H34N4O7]+H+;441.2644:[C21H36N4O6]+H+;442.2657:[C21H35N3O7]+H+;459.2747:[C21H38N4O7]+H+;460.2768:[C20H38N5O7]+;461.2753:[C20H38N5O7]+H+ UHFFFAOYSA CIDUJQMULVCIBT 802.6574724302208 91.0541_75.3;121.0652_36.1;147.1159_47.6;159.1186_31.5;197.0792_92.2;203.1264_34.6;263.1274_33.0;299.1494_66.1;300.1495_49.2;301.1413_146.0;302.1427_99.9;362.19_130.6;363.1917_92.2;418.2492_61.5;419.2524_76.8;441.2644_107.6;442.2657_92.2;459.2747_999.0;460.2768_453.4;461.2753_161.4 20 57 1415 1415_CNP0148603 0.01144705594469559 0.8869345329280458 InChI=1S/C28H37N5O2/c1-19-13-28(15-20-14-27(20,2)21(19)16-28)18-30-26(35)23-7-6-8-24-31-22(17-33(23)24)25(34)29-9-12-32-10-4-3-5-11-32/h6-8,17,20-21H,1,3-5,9-16,18H2,2H3,(H,29,34)(H,30,35) 305.0;1144.0;958.0;1201.0;1101.0;1201.0;1001.0;1674.0;305.0;1056.0;348.0;1156.0;808.0;708.0;1118.0;448.0;348.0;348.0;1158.0;448.0;665.0;305.0 2 81.0711:C1(=[C])[C][C][C][C]1;91.0541:C1(=[C])[C][C]([C][C]1)[C];95.0853:C1(=[C])[C][C]([C][C]1)[C];121.1022:[C]12[C]C1([C])[C][C][C]([C]2)[C];147.1159:C1(=[C])[C][C]2[C][C]3[C]C3([C])[C]1[C]2;171.0143:[c]1[c][c]c2nc([c]n2c1[C]=O)[C][O];199.0576:[c]1[c][c]c2nc([c]n2[c]1)C(=N[C][C][N])[O];203.1264:C1(=[C])[C]C2([C][C]3[C]C3([C])[C]1[C]2)[C][N][C]=O;281.1393:[C]1[C][C][C]N([C]1)[C][C]N=[C]c2[c]n3c([c][c][c]c3n2)[C]=O;299.1494:[C]1[C][C][C]N([C]1)[C][C]N=C(c2[c]n3c([c][c][c]c3n2)[C]=O)[O];300.1495:[C]1[C][C][C]N([C]1)[C][C]N=C(c2[c]n3c([c][c][c]c3n2)[C]=O)[O];301.1413:[C][C][C][C][N][C][C]N=C(c1[c]n2c([c][c][c]c2n1)C([N])=O)[O];307.1285:[c]1[c][c]c2nc([c]n2c1C([N][C]C3([C]C(=[C])[C][C]3)[C])=O)C(=[N])[O];362.19:[c]1[c][c][c]n([c][c]C(=N[C])[O])c1C([N][C]C23[C]C(=[C])[C]([C]2)C4([C])[C][C]4[C]3)=O;363.1917:[c]1[c][c]c2nc([c]n2c1C([N][C]C34[C]C(=[C])[C]([C]3)C5([C])[C][C]5[C]4)=O)C(=[N])[O];418.2492:[C]1[C][C][C]N([C]1)[C][C]N=[C]c2[c]n3c([c][c][c]c3n2)C([N][C][C]4[C][C]5[C]C5([C])[C][C]4)=O;419.2524:[C]1[C][C][C]N([C]1)[C][C]N=[C]c2[c]n3c([c][c][c]c3n2)C([N][C][C]4[C][C]5[C]C5([C])[C][C]4)=O;441.2644:[C]1[C][C][C]N([C]1)[C][C]N=[C]c2[c]n3c([c][c][c]c3n2)C([N][C]C45[C]C(=[C])[C]([C]4)[C]6[C][C]6[C]5)=O;442.2657:[C]1[C][C][C]N([C]1)[C][C]N=[C]c2[c]n3c([c][c][c]c3n2)C([N][C]C45[C]C(=[C])[C]([C]4)[C]6[C][C]6[C]5)=O;459.2747:[C]1[C][C][C]N([C]1)[C][C]N=C(c2[c]n3c([c][c][c]c3n2)C([N][C]C45[C]C(=[C])[C]([C]4)[C]6[C][C]6[C]5)=O)[O];460.2768:[C]1[C][C][C]N([C]1)[C][C]N=C(c2[c]n3c([c][c][c]c3n2)C([N][C]C45[C]C(=[C])[C]([C]4)[C]6[C][C]6[C]5)=O)[O];461.2753:[C]1[C][C][C]N([C]1)[C][C]N=C(c2[c]n3c([c][c][c]c3n2)C([N][C]C45[C]C(=[C])[C]([C]4)[C]6[C][C]6[C]5)=O)[O] 475.294725424 CNP0286234 C28H37N5O2 81.0711:[C6H7+H]+H+;91.0541:[C7H9-2H]+;95.0853:[C7H9+H]+H+;121.1022:[C9H13]+;147.1159:[C11H15]+;171.0143:[C9H5N2O2-2H]+;199.0576:[C10H9N4O-2H]+;203.1264:[C13H18NO-H]+;281.1393:[C16H16N4O]+H+;299.1494:[C16H19N4O2]+;300.1495:[C16H19N4O2]+H+;301.1413:[C15H18N5O2]+H+;307.1285:[C17H17N4O2-2H]+;362.19:[C22H25N3O2-H]+;363.1917:[C21H23N4O2]+;418.2492:[C25H31N5O]+H+;419.2524:[C25H31N5O+H]+H+;441.2644:[C27H32N5O-H]+;442.2657:[C27H32N5O]+;459.2747:[C27H34N5O2-H]+;460.2768:[C27H34N5O2]+;461.2753:[C27H34N5O2]+H+ UHFFFAOYSA TYIYUAUXQOBXLN 784.5532822786571 81.0711_33.0;91.0541_75.3;95.0853_58.4;121.1022_30.7;147.1159_47.6;171.0143_922.2;199.0576_45.3;203.1264_34.6;281.1393_49.9;299.1494_66.1;300.1495_49.2;301.1413_146.0;307.1285_63.8;362.19_130.6;363.1917_92.2;418.2492_61.5;419.2524_76.8;441.2644_107.6;442.2657_92.2;459.2747_999.0;460.2768_453.4;461.2753_161.4 22 57 1415 1415_CNP0286234 0.011339162540265702 0.8642805035323898 InChI=1S/C27H41NO6/c1-16-10-20-13-21(15-22(29)14-20)28-27(32)17(2)8-7-9-23(33-5)25(30)18(3)12-19(4)26(31)24(11-16)34-6/h8,12-16,19,23-26,29-31H,7,9-11H2,1-6H3,(H,28,32) 1156.0;1056.0;1144.0;1213.0;1044.0;1572.0;1101.0;1977.0;1672.0;1101.0;796.0;696.0;696.0;796.0;808.0;460.0;448.0;348.0;348.0;1256.0;1144.0;1044.0;1056.0 2 81.0711:[C]([C])=[C][C]([C])[C];91.0541:c1([C])[c][c][c][c][c]1;95.0853:[C]([C])([C]c([c])[c])[C];121.0652:[C][C]c1[c][c][c]c([c]1)[O];121.1022:[C]([C])([C]c([c][c][c])[c])[C];122.0142:c([c])([c]c([c])[O])N=[C][O];197.0792:[C]([C])[C]c1[c]c([c][c][c]1)N=C(C([C])=[C])[O];203.1264:[C](=[C][C]([C])[C]([C]O[C])[O])[C]([C]O[C])[O];263.1274:[C]([C][C][C]([C][O])O[C])=[C]C(=Nc1[c][c][c]c([c]1)[O])[O];299.1494:[C]([C][C][C][C](C([C])=[C])[O])=C([C])C(=Nc1[c]c([C])[c]c([c]1)[O])[O];300.1495:[C]([C][C][C][C](C([C])=[C])[O])=C([C])C(=Nc1[c]c([C])[c]c([c]1)[O])[O];301.1413:[C]([C][C][C]([C](C([C])=[C])[O])O[C])=[C]C(=Nc1[c][c][c]c([c]1)[O])[O];302.1427:[C]([C][C][C]([C](C([C])=[C])[O])O[C])=[C]C(=Nc1[c][c][c]c([c]1)[O])[O];325.2029:[C]([C][C][C]([C](C([C])=[C][C]([C])[C]([C]([C])O[C])[O])[O])O[C])=[C]C(=[N])[O];362.19:[C]([C])([C]c1[c]c([c]c([c]1)[O])N=[C][O])[C][C]([C]([C]([C])[C]=C([C])[C][O])[O])O[C];363.1917:[C]([C])([C]c1[c]c([c]c([c]1)[O])N=[C][O])[C][C]([C]([C]([C])[C]=C([C])[C][O])[O])O[C];418.2492:[C]([C])=C([C])C(=Nc1[c]c([C][C]([C])[C][C]([C]([C]([C])[C]=C([C])[C][O])[O])O[C])[c]c([c]1)[O])[O];419.2524:[C]([C])=C([C])C(=Nc1[c]c([C][C]([C])[C][C]([C]([C]([C])[C]=C([C])[C][O])[O])O[C])[c]c([c]1)[O])[O];441.2644:[C]=1[C][C][C]([C](C([C])=[C][C]([C])[C]([C]([C][C][C]c2[c]c([c][c][c]2)N=C(C1[C])[O])O[C])[O])[O])O[C];442.2657:[C]=1[C][C][C][C](C([C])=[C][C]([C])[C]([C]([C][C]([C])[C]c2[c]c([c]c([c]2)[O])N=C(C1[C])[O])O[C])[O])[O];459.2747:[C]=1[C][C][C]([C](C([C])=[C][C]([C])[C]([C]([C][C][C]c2[c]c([c]c([c]2)[O])N=C(C1[C])[O])O[C])[O])[O])O[C];460.2768:[C]=1[C][C][C]([C](C([C])=[C][C]([C])[C]([C]([C][C][C]c2[c]c([c]c([c]2)[O])N=C(C1[C])[O])O[C])[O])[O])O[C];461.2753:[C]=1[C][C][C]([C](C([C])=[C][C]([C])[C]([C]([C][C][C]c2[c]c([c]c([c]2)[O])N=C(C1[C])[O])O[C])[O])[O])O[C] 475.293388032 CNP0198786 C27H41NO6 81.0711:[C6H7+H]+H+;91.0541:[C7H4+2H]+H+;95.0853:[C7H10]+H+;121.0652:[C8H7O+H]+H+;121.1022:[C9H11+H]+H+;122.0142:[C6H5NO2-H]+;197.0792:[C13H13NO-2H]+;203.1264:[C10H17O4+H]+H+;263.1274:[C14H16NO4]+H+;299.1494:[C18H21NO3]+;300.1495:[C18H21NO3]+H+;301.1413:[C17H20NO4-H]+;302.1427:[C17H20NO4]+;325.2029:[C17H28NO5-H]+;362.19:[C20H29NO5-H]+;363.1917:[C20H29NO5]+;418.2492:[C24H35NO5]+H+;419.2524:[C24H35NO5+H]+H+;441.2644:[C26H36NO5-H]+;442.2657:[C26H37NO5-H]+;459.2747:[C26H38NO6-H]+;460.2768:[C26H38NO6]+;461.2753:[C26H38NO6]+H+ UHFFFAOYSA JUHXUUXMSBXUJZ 764.5142687332899 81.0711_33.0;91.0541_75.3;95.0853_58.4;121.0652_36.1;121.1022_30.7;122.0142_99.9;197.0792_92.2;203.1264_34.6;263.1274_33.0;299.1494_66.1;300.1495_49.2;301.1413_146.0;302.1427_99.9;325.2029_34.6;362.19_130.6;363.1917_92.2;418.2492_61.5;419.2524_76.8;441.2644_107.6;442.2657_92.2;459.2747_999.0;460.2768_453.4;461.2753_161.4 23 57 1415 1415_CNP0198786 0.01129386386345766 0.8590040602308201 InChI=1S/C27H41NO6/c1-4-5-6-8-22(33-19(2)29)17-25(34-20(3)30)27(12-14-28-15-13-27)18-21-10-11-24(31)26-23(21)9-7-16-32-26/h10-11,22,25,28,31H,4-9,12-18H2,1-3H3 708.0;896.0;796.0;1156.0;1291.0;1772.0;708.0;808.0;696.0;696.0;808.0;708.0;448.0;348.0;348.0;896.0;1144.0;808.0 2 121.0652:[c]1[c]c([C])c([C])[c]c1[O];203.1264:[C]([C])[C][C]([C][C]OC([C])=O)OC([C])=O;263.1274:[C]1[C][C]Oc2c1c([c][c]c2[O])[C][C][C]([C])OC([C])=O;299.1494:[C]1[C][C]Oc2c1c([c][c][c]2)[C]C3([C][C][N][C][C]3)[C]OC([C])=O;300.1495:[C]1[C][C]Oc2c1c([c][c][c]2)[C]C3([C][C][N][C][C]3)[C]OC([C])=O;301.1413:[C]1[C][C]Oc2c1c([c][c]c2[O])[C]C3([C][C][N][C][C]3)[C]O[C]=O;302.1427:[C]1[C][C]Oc2c1c([c][c]c2[O])[C]C3([C][C][N][C][C]3)[C]O[C]=O;313.2734:[C]([C])[C][C][C][C]([C][C](C1([C][C][N][C][C]1)[C])OC([C])=O)O[C][C];325.2029:[c]([c][c][C]C1([C][C][N][C][C]1)[C]([C][C]OC([C])=O)OC([C])=O)[c][O];362.19:[C]1[C][C]Oc2c1c([c][c]c2[O])[C]C3([C][C][N][C][C]3)[C]([C][C][O])OC([C])=O;363.1917:[C]1[C][C]Oc2c1c([c][c]c2[O])[C]C3([C][C][N][C][C]3)[C]([C][C][O])OC([C])=O;418.2492:[C]([C])[C][C][C][C]([C][C]([C]([C])[C]c1[c][c]c(c2c1[C][C][C]O2)[O])OC([C])=O)OC([C])=O;419.2524:[C]([C])[C][C][C][C]([C][C]([C]([C])[C]c1[c][c]c(c2c1[C][C][C]O2)[O])OC([C])=O)OC([C])=O;441.2644:[C]([C])[C][C][C]([C][C](C1([C][C][N][C][C]1)[C]c2[c][c][c]c3c2[C][C][C]O3)OC([C])=O)OC([C])=O;442.2657:[C]([C])[C][C][C]([C][C](C1([C][C][N][C][C]1)[C]c2[c][c][c]c3c2[C][C][C]O3)OC([C])=O)OC([C])=O;459.2747:[C]([C])[C][C][C]([C][C](C1([C][C][N][C][C]1)[C]c2[c][c]c(c3c2[C][C][C]O3)[O])OC([C])=O)OC([C])=O;460.2768:[C]([C])[C][C][C]([C][C](C1([C][C][N][C][C]1)[C]c2[c][c]c(c3c2[C][C][C]O3)[O])OC([C])=O)OC([C])=O;461.2753:[C]([C])[C][C][C]([C][C](C1([C][C][N][C][C]1)[C]c2[c][c]c(c3c2[C][C][C]O3)[O])OC([C])=O)OC([C])=O 475.293388032 CNP0098184 C27H41NO6 121.0652:[C8H7O+H]+H+;203.1264:[C10H16O4+2H]+H+;263.1274:[C15H17O4+H]+H+;299.1494:[C18H22NO3-H]+;300.1495:[C18H22NO3]+;301.1413:[C17H21NO4-2H]+;302.1427:[C17H21NO4-H]+;313.2734:[C18H32NO3+2H]+H+;325.2029:[C17H24NO5+2H]+H+;362.19:[C20H27NO5]+H+;363.1917:[C20H27NO5+H]+H+;418.2492:[C24H34O6]+;419.2524:[C24H34O6]+H+;441.2644:[C26H36NO5-H]+;442.2657:[C26H36NO5]+;459.2747:[C26H38NO6-H]+;460.2768:[C26H38NO6]+;461.2753:[C26H38NO6]+H+ UHFFFAOYSA BRHVLGHXEJWAKD 759.8468995450168 121.0652_36.1;203.1264_34.6;263.1274_33.0;299.1494_66.1;300.1495_49.2;301.1413_146.0;302.1427_99.9;313.2734_38.4;325.2029_34.6;362.19_130.6;363.1917_92.2;418.2492_61.5;419.2524_76.8;441.2644_107.6;442.2657_92.2;459.2747_999.0;460.2768_453.4;461.2753_161.4 18 57 1415 1415_CNP0098184 0.011167931003654192 0.8210383746990407 InChI=1S/C27H41NO6/c1-14(2)10-19-23-17(5)16(4)12-18-11-15(3)8-9-20(29)24-21(32-26(6,7)34-24)13-22(30)33-27(18,23)25(31)28-19/h11-12,14,17-21,23-24,29H,8-10,13H2,1-7H3,(H,28,31) 1244.0;1156.0;1592.0;1244.0;1392.0;1044.0;1256.0;1044.0;1044.0;696.0;796.0;1492.0;808.0;708.0;448.0;348.0;348.0;1168.0;1256.0;1056.0;1392.0;1613.0 2 81.0711:[C]([C]C([C])=[C])[C];91.0541:[C]([C])=[C][C][C]=[C][C];95.0853:C([C])(=[C][C])[C]([C])[C];121.1022:[C][C]C([C])=[C][C][C]=[C][C];147.1159:C([C])([C])=[C][C][C]=C([C])[C]([C])[C];197.0792:[C]([C])[C][C]1[C]([C]C(=O)[O])OC([C])([C])O1;199.0576:[C]([C])[C]([C]1[C]([C]C(=O)[O])O[C]([C])O1)[O];203.1264:[C]([C])=[C][C]1[C]=C([C])[C]([C])[C]2[C]N=C([C]12)[O];281.1393:C([C])([C])=[C][C][C]OC([C][C]1[C]([C]([C])[O])OC([C])([C])O1)=O;299.1494:[C]([C][C][C])[C]([C]1[C]([C]C(=O)O[C]C(=[N])[O])OC([C])([C])O1)[O];300.1495:[C]([C])[C][C]1[C]2[C]([C])C([C])=[C][C]([C]=[C][C])C2(C(=N1)[O])OC([C])=O;302.1427:[C]([C]C([C])=[C][C]1[C]=C([C])[C]([C])[C]2[C]N=C(C12O[C]=O)[O])[C][O];325.2029:[C][C]C([C])=[C][C]1[C]=C([C])[C]([C])[C]2[C]([C][C]([C])[C])N=[C]C12OC([C])=O;362.19:[C]([C])[C][C]1[C]2[C]([C])C([C])=[C][C]C2(C(=N1)[O])OC([C][C]3[C]OC([C])([C])O3)=O;363.1917:[C]([C])[C][C]1[C]2[C]([C])C([C])=[C][C]C2(C(=N1)[O])OC([C][C]3[C]OC([C])([C])O3)=O;418.2492:[C]([C])([C])[C][C]1[C]2[C]([C])C([C])=[C][C]([C]=[C][C])C2(C(=N1)[O])OC([C][C]3[C]OC([C])([C])O3)=O;419.2524:[C]([C])([C])[C][C]1[C]2[C]([C])C([C])=[C][C]([C]=[C][C])C2(C(=N1)[O])OC([C][C]3[C]OC([C])([C])O3)=O;441.2644:[C]1[C]C([C])=[C][C]2[C]=C([C])[C]([C])[C]3[C]([C][C][C])N=C(C23OC([C][C]4[C]([C]1)OC([C])([C])O4)=O)[O];442.2657:[C]1[C]C([C])=[C][C]2[C]=C([C])[C]([C])[C]3[C]([C][C][C])N=C(C23OC([C][C]4[C]([C]1)OC([C])([C])O4)=O)[O];459.2747:[C]1[C]C([C])=[C][C]2[C]=C([C])[C]([C])[C]3[C]([C][C][C])N=C(C23OC([C][C]4[C]([C]1[O])OC([C])([C])O4)=O)[O];460.2768:[C]1[C]C([C])=[C][C]2[C]=C([C])[C]([C])[C]3[C]([C][C][C])N=C(C23OC([C][C]4[C]([C]1[O])OC([C])([C])O4)=O)[O];461.2753:[C]1[C]C([C])=[C][C]2[C]=C([C])[C]([C])[C]3[C]([C][C][C])N=C(C23OC([C][C]4[C]([C]1[O])OC([C])([C])O4)=O)[O] 475.293388032 CNP0396165 C27H41NO6 81.0711:[C6H7+H]+H+;91.0541:[C7H9-2H]+;95.0853:[C7H10]+H+;121.1022:[C9H13]+;147.1159:[C11H16-H]+;197.0792:[C10H14O4-H]+;199.0576:[C9H13O5-2H]+;203.1264:[C13H16NO]+H+;281.1393:[C15H21O5]+;299.1494:[C14H20NO6]+H+;300.1495:[C18H24NO3-2H]+;302.1427:[C17H22NO4-2H]+;325.2029:[C21H29NO2-2H]+;362.19:[C20H28NO5]+;363.1917:[C20H28NO5]+H+;418.2492:[C24H35NO5]+H+;419.2524:[C24H35NO5+H]+H+;441.2644:[C26H36NO5-H]+;442.2657:[C26H36NO5]+;459.2747:[C26H38NO6-H]+;460.2768:[C26H38NO6]+;461.2753:[C26H38NO6]+H+ UHFFFAOYSA CNYIRYYCTKRCHF 726.2636957209603 81.0711_33.0;91.0541_75.3;95.0853_58.4;121.1022_30.7;147.1159_47.6;197.0792_92.2;199.0576_45.3;203.1264_34.6;281.1393_49.9;299.1494_66.1;300.1495_49.2;302.1427_99.9;325.2029_34.6;362.19_130.6;363.1917_92.2;418.2492_61.5;419.2524_76.8;441.2644_107.6;442.2657_92.2;459.2747_999.0;460.2768_453.4;461.2753_161.4 22 57 1415 1415_CNP0396165 0.01149552114442259 0.8181778709507369 InChI=1S/C27H41NO6/c1-5-28(6-2)15-23(32)34-16-22(31)27(33)12-10-20-19-8-7-17-13-18(29)9-11-25(17,3)24(19)21(30)14-26(20,27)4/h13,19-21,24,30,33H,5-12,14-16H2,1-4H3 1492.0;1244.0;1539.0;1392.0;1144.0;796.0;1392.0;1001.0;1492.0;1144.0;796.0;696.0;1439.0;808.0;708.0;1291.0;448.0;348.0;348.0;1001.0;796.0;1001.0 2 81.0711:[C]([C])[C][C][C][C];91.0541:[C]1[C][C][C]=[C][C]1[C];95.0853:[C][C]C(=[C])[C]([C])[C];121.0652:[C]1[C]C([C]=C([C])[C]1[C])=O;121.1022:[C]1[C]C(=[C])C([C])([C])[C][C]1;147.1159:[C]1[C]C2=[C][C][C][C]C2([C])[C][C]1;159.1186:[C]([C])N([C][C])[C]C(=O)O[C][C];197.0792:[C]1[C][C][C]([C])C1(C([C]OC([C])=O)=O)[O];203.1264:[C]([C])N([C][C])[C]C(=O)O[C]C([C][O])=O;281.1393:[C]1[C][C]2[C]([C])[C][C]([C]C2([C])C1(C([C]OC([C])=O)=O)[O])[O];301.1413:[C]1[C]C([C]=[C]C1([C])[C]2[C][C]3[C][C]C([C]=O)(C3([C])[C][C]2[O])[O])=O;302.1427:[C]1[C]C([C]=[C]C1([C])[C]2[C][C]3[C][C]C([C]=O)(C3([C])[C][C]2[O])[O])=O;325.2029:[C]([C])[N][C]C(=O)O[C]C(C1([C][C][C]2[C]([C])[C][C]([C]C21[C])[O])[O])=O;362.19:[C]([C])N([C][C])[C]C(=O)O[C]C(C1([C][C][C]([C][C][C][C]=[C][C]=O)[C]1[C])[O])=O;363.1917:[C]1[C]C([C]=[C]C1([C])[C]2[C][C]3[C][C]C(C([C]O[C]=O)=O)(C3([C])[C][C]2[O])[O])=O;418.2492:[C]([C])N([C][C])[C]C(=O)O[C]C(C1([C][C][C]2[C]3[C][C]C(=[C])[C]([C])[C]3[C]([C]C21[C])[O])[O])=O;419.2524:[C]([C])N([C][C])[C]C(=O)O[C]C(C1([C][C][C]2[C]3[C][C]C(=[C])[C]([C])[C]3[C]([C]C21[C])[O])[O])=O;441.2644:[C]([C])N([C])[C]C(=O)O[C]C(C1([C][C][C]2[C]3[C][C]C4=[C]C([C][C]C4([C])[C]3[C][C]C21[C])=O)[O])=O;442.2657:[C]([C])N([C])[C]C(=O)O[C]C(C1([C][C][C]2[C]3[C][C]C4=[C]C([C][C]C4([C])[C]3[C][C]C21[C])=O)[O])=O;459.2747:[C]([C])N([C])[C]C(=O)O[C]C(C1([C][C][C]2[C]3[C][C]C4=[C]C([C][C]C4([C])[C]3[C]([C]C21[C])[O])=O)[O])=O;460.2768:[C]([C])N([C])[C]C(=O)O[C]C(C1([C][C][C]2[C]3[C][C]C4=[C]C([C][C]C4([C])[C]3[C]([C]C21[C])[O])=O)[O])=O;461.2753:[C]([C])N([C])[C]C(=O)O[C]C(C1([C][C][C]2[C]3[C][C]C4=[C]C([C][C]C4([C])[C]3[C]([C]C21[C])[O])=O)[O])=O 475.29338803200005 CNP0320812 C27H41NO6 81.0711:[C6H10-H]+;91.0541:[C7H8-H]+;95.0853:[C7H10]+H+;121.0652:[C8H10O-H]+;121.1022:[C9H12]+H+;147.1159:[C11H14]+H+;159.1186:[C8H14NO2+2H]+H+;197.0792:[C10H13O4]+;203.1264:[C9H15NO4+H]+H+;281.1393:[C15H21O5]+;301.1413:[C18H23O4-2H]+;302.1427:[C18H23O4-H]+;325.2029:[C17H26NO5]+H+;362.19:[C20H29NO5-H]+;363.1917:[C20H25O6+H]+H+;418.2492:[C24H37NO5-H]+;419.2524:[C24H37NO5]+;441.2644:[C26H36NO5-H]+;442.2657:[C26H36NO5]+;459.2747:[C26H38NO6-H]+;460.2768:[C26H38NO6]+;461.2753:[C26H38NO6]+H+ UHFFFAOYSA FWFVLWGEFDIZMJ 723.7333876526824 81.0711_33.0;91.0541_75.3;95.0853_58.4;121.0652_36.1;121.1022_30.7;147.1159_47.6;159.1186_31.5;197.0792_92.2;203.1264_34.6;281.1393_49.9;301.1413_146.0;302.1427_99.9;325.2029_34.6;362.19_130.6;363.1917_92.2;418.2492_61.5;419.2524_76.8;441.2644_107.6;442.2657_92.2;459.2747_999.0;460.2768_453.4;461.2753_161.4 22 57 1415 1415_CNP0320812 0.011266248080958522 0.8160483800831676 InChI=1S/C28H37N5O2/c1-30(2)22-10-8-20(9-11-22)19-32-16-15-25-27(32)28(35)29-18-23(31(25)3)12-13-26(34)33-17-14-21-6-4-5-7-24(21)33/h4-11,23,25,27H,12-19H2,1-3H3,(H,29,35) 1729.0;1729.0;610.0;1934.0;765.0;2034.0;1729.0;710.0;810.0;1291.0;765.0;665.0;405.0;305.0;305.0;710.0;1013.0;653.0 2 81.0711:[c][c]c([c][c])[C];91.0541:[c]1[c]c([c][c][c]1)[C];121.0652:[c]([c][c][C][N])[c]N([C])[C];147.1159:[c]1[c][c]c2[C][C]N(c2[c]1)[C][C];203.1264:[c]1[c][c]c2[C][C]N(c2[c]1)C([C][C][C][C])=O;281.1393:[c]1[c][c]c2[C][C]N(c2[c]1)C([C][C][C]3[C]N=[C][C][C]N3[C])=O;299.1494:[c]1[c][c]c2[C][C]N(c2[c]1)C([C][C][C]3[C]N=C([C][C]N3[C])[O])=O;300.1495:[C]([C][C]1[C]N=C([C]2[C]([C][C][N]2)N1[C])[O])C(N3[C][C]c([c])[c]3)=O;325.2029:[c]1[c][c]c2[C][C]N(c2[c]1)C([C][C][C]3[C]N=[C][C]4[C]([C][C][N]4)N3[C])=O;362.19:[c]1[c][c]c2[C][C]N(c2[c]1)C([C][C][C][C]N=C([C]3[C][C][C]N3[C]c([c])[c])[O])=O;363.1917:[c]1[c][c]c2[C][C]N(c2[c]1)C([C][C][C]3[C]N=C([C]4[C]([C][C]N4[C][c][c])[N]3)[O])=O;418.2492:[c]1[c][c]c2[C][C]N(c2[c]1)C([C][C][C]3[C]N=C([C]4[C]([C][C]N4[C]c5[c][c][c][c][c]5)[N]3)[O])=O;419.2524:[c]1[c][c]c2[C][C]N(c2[c]1)C([C][C][C]3[C]N=C([C]4[C]([C][C]N4[C]c5[c][c][c][c][c]5)[N]3)[O])=O;441.2644:[c]1[c][c]c2[C][C]N(c2[c]1)C([C][C][C]3[C]N=[C][C]4[C]([C][C]N4[C]c5[c][c]c([c][c]5)[N][C])N3[C])=O;442.2657:[c]1[c][c]c2[C][C]N(c2[c]1)C([C][C][C]3[C]N=[C][C]4[C]([C][C]N4[C]c5[c][c]c([c][c]5)[N][C])N3[C])=O;459.2747:[c]1[c][c]c2[C][C]N(c2[c]1)C([C][C][C]3[C]N=C([C]4[C]([C][C]N4[C]c5[c][c]c([c][c]5)[N][C])N3[C])[O])=O;460.2768:[c]1[c][c]c2[C][C]N(c2[c]1)C([C][C][C]3[C]N=C([C]4[C]([C][C]N4[C]c5[c][c]c([c][c]5)[N][C])N3[C])[O])=O;461.2753:[c]1[c][c]c2[C][C]N(c2[c]1)C([C][C][C]3[C]N=C([C]4[C]([C][C]N4[C]c5[c][c]c([c][c]5)[N][C])N3[C])[O])=O 475.294725424 CNP0382021 C28H37N5O2 81.0711:[C6H6+2H]+H+;91.0541:[C7H6]+H+;121.0652:[C7H10N2-H]+;147.1159:[C10H10N+2H]+H+;203.1264:[C13H15NO+H]+H+;281.1393:[C17H19N3O]+;299.1494:[C17H21N3O2]+;300.1495:[C16H22N4O2-2H]+;325.2029:[C19H23N4O+H]+H+;362.19:[C22H26N3O2-2H]+;363.1917:[C21H25N4O2-2H]+;418.2492:[C25H28N4O2+H]+H+;419.2524:[C25H28N4O2+2H]+H+;441.2644:[C27H32N5O-H]+;442.2657:[C27H32N5O]+;459.2747:[C27H34N5O2-H]+;460.2768:[C27H34N5O2]+;461.2753:[C27H34N5O2]+H+ UHFFFAOYSA YOLGUBGGAMTWAT 721.8497096722813 81.0711_33.0;91.0541_75.3;121.0652_36.1;147.1159_47.6;203.1264_34.6;281.1393_49.9;299.1494_66.1;300.1495_49.2;325.2029_34.6;362.19_130.6;363.1917_92.2;418.2492_61.5;419.2524_76.8;441.2644_107.6;442.2657_92.2;459.2747_999.0;460.2768_453.4;461.2753_161.4 18 57 1415 1415_CNP0382021 0.010980176107414178 0.8101384143331423 InChI=1S/C28H37N5O2/c1-20(2)16-24-23-7-5-8-26-27(23)21(18-33(26)19-22-6-3-4-9-29-22)17-25(31-24)28(34)30-10-11-32-12-14-35-15-13-32/h3-9,18,20,24-25,31H,10-17,19H2,1-2H3,(H,30,34) 1731.0;1158.0;2141.0;1325.0;2141.0;958.0;1058.0;1158.0;653.0;753.0;2241.0;808.0;708.0;448.0;448.0;348.0;348.0;1266.0;853.0;958.0 2 81.0711:[c]([c][c][c][C])[c];95.0853:[C]([C])([C])[C][C][c][c];121.0652:[c]1[c][c]c([C]n[c])n[c]1;121.1022:[c]([c][c])[c][C][C][C]([C])[C];147.1159:[c]([c][c])c([C]([C][C]([C])[C])[N])[c];159.1186:[C]([C]N=[C][O])N1[C][C]O[C][C]1;263.1274:[c]1[c][c]c([C]n2[c]c([C][C][C][O])c3[c][c][c][c]c32)n[c]1;281.1393:[c]1[c][c]c2c3c([C][C](C(=N[C])[O])[N][C]([C][C]([C])[C])c13)[c]n2;299.1494:[c]1[c][c]c2c(c([C][C]C(=N[C][C]N3[C][C]O[C][C]3)[O])[c]n2)[c]1;302.1427:[c]1[c][c]c([C]n2[c]c([C][C]C(=N[C][C])[O])c3[c][c][c][c]c32)n[c]1;325.2029:[c]1[c][c]c2c3c([C][C](C(=N[C][C][N])[O])[N][C]([C][C]([C])[C])c13)[c]n2[C];362.19:[c]1[c][c]c([C]n2[c]c3[C][C](C(=N[C][C][N])[O])[N][C]([C])c4[c][c][c]c2c34)n[c]1;363.1917:[c]1[c][c]c([C]n2[c]c3[C][C](C(=N[C][C][N])[O])[N][C]([C])c4[c][c][c]c2c34)n[c]1;418.2492:[c]1[c][c]c([C]n2[c]c3[C][C](C(=N[C][C][N][C])[O])[N][C]([C][C]([C])[C])c4[c][c][c]c2c34)n[c]1;419.2524:[c]1[c][c]c([C]n2[c]c3[C][C](C(=N[C][C][N][C])[O])[N][C]([C][C]([C])[C])c4[c][c][c]c2c34)n[c]1;441.2644:[c]1[c][c]c([C]n2[c]c3[C][C]([C]=N[C][C]N4[C][C]O[C][C]4)[N][C]([C][C][C])c5[c][c][c]c2c35)n[c]1;442.2657:[c]1[c][c]c([C]n2[c]c3[C][C]([C]=N[C][C]N4[C][C]O[C][C]4)[N][C]([C][C][C])c5[c][c][c]c2c35)n[c]1;459.2747:[c]1[c][c]c([C]n2[c]c3[C][C](C(=N[C][C]N4[C][C]O[C][C]4)[O])[N][C]([C][C][C])c5[c][c][c]c2c35)n[c]1;460.2768:[c]1[c][c]c([C]n2[c]c3[C][C](C(=N[C][C]N4[C][C]O[C][C]4)[O])[N][C]([C][C][C])c5[c][c][c]c2c35)n[c]1;461.2753:[c]1[c][c]c([C]n2[c]c3[C][C](C(=N[C][C]N4[C][C]O[C][C]4)[O])[N][C]([C][C][C])c5[c][c][c]c2c35)n[c]1 475.294725424 CNP0014134 C28H37N5O2 81.0711:[C6H6+2H]+H+;95.0853:[C7H11]+;121.0652:[C7H7N2+H]+H+;121.1022:[C9H13]+;147.1159:[C10H14N-H]+;159.1186:[C7H13N2O2+H]+H+;263.1274:[C17H14N2O]+H+;281.1393:[C17H21N3O-2H]+;299.1494:[C17H20N3O2]+H+;302.1427:[C19H18N3O-2H]+;325.2029:[C19H25N4O]+;362.19:[C21H22N5O+H]+H+;363.1917:[C21H22N5O+2H]+H+;418.2492:[C25H31N5O]+H+;419.2524:[C25H31N5O+H]+H+;441.2644:[C27H32N5O-H]+;442.2657:[C27H32N5O]+;459.2747:[C27H34N5O2-H]+;460.2768:[C27H34N5O2]+;461.2753:[C27H34N5O2]+H+ UHFFFAOYSA WQWASSVMSSWOOU 716.6219472442814 81.0711_33.0;95.0853_58.4;121.0652_36.1;121.1022_30.7;147.1159_47.6;159.1186_31.5;263.1274_33.0;281.1393_49.9;299.1494_66.1;302.1427_99.9;325.2029_34.6;362.19_130.6;363.1917_92.2;418.2492_61.5;419.2524_76.8;441.2644_107.6;442.2657_92.2;459.2747_999.0;460.2768_453.4;461.2753_161.4 20 57 1415 1415_CNP0014134 0.010857248889207778 0.8101384143331423 InChI=1S/C28H37N5O2/c1-20(2)16-24-23-4-3-5-26-27(23)22(19-33(26)18-21-6-8-29-9-7-21)17-25(31-24)28(34)30-10-11-32-12-14-35-15-13-32/h3-9,19-20,24-25,31H,10-18H2,1-2H3,(H,30,34) 1731.0;1158.0;2141.0;1325.0;2141.0;958.0;1058.0;1158.0;653.0;753.0;2241.0;808.0;708.0;448.0;448.0;348.0;348.0;1266.0;853.0;958.0 2 81.0711:[c][c]c([c][c])[C];95.0853:[C]([C])([C])[C][C][c][c];121.0652:[c]1[c]c([c][c]n1)[C]n[c];121.1022:[c]([c])c([C][C][C]([C])[C])[c];147.1159:[c]([c][c])c([C]([C][C]([C])[C])[N])[c];159.1186:[C]([C]N=[C][O])N1[C][C]O[C][C]1;263.1274:[c]1[c][c]c2c(c([C][C][C][O])[c]n2[C]c3[c][c]n[c][c]3)[c]1;281.1393:[c]1[c][c]c2c3c([C][C](C(=N[C])[O])[N][C]([C][C]([C])[C])c13)[c]n2;299.1494:[c]1[c][c]c2c(c([C][C]C(=N[C][C]N3[C][C]O[C][C]3)[O])[c]n2)[c]1;302.1427:[c]1[c][c]c2c(c([C][C]C(=N[C][C])[O])[c]n2[C]c3[c][c]n[c][c]3)[c]1;325.2029:[c]1[c][c]c2c3c([C][C](C(=N[C][C][N])[O])[N][C]([C][C]([C])[C])c13)[c]n2[C];362.19:[c]1[c][c]c2c3c([C][C](C(=N[C][C][N])[O])[N][C]([C])c13)[c]n2[C]c4[c][c]n[c][c]4;363.1917:[c]1[c][c]c2c3c([C][C](C(=N[C][C][N])[O])[N][C]([C])c13)[c]n2[C]c4[c][c]n[c][c]4;418.2492:[c]1[c][c]c2c3c([C][C](C(=N[C][C][N][C])[O])[N][C]([C][C]([C])[C])c13)[c]n2[C]c4[c][c]n[c][c]4;419.2524:[c]1[c][c]c2c3c([C][C](C(=N[C][C][N][C])[O])[N][C]([C][C]([C])[C])c13)[c]n2[C]c4[c][c]n[c][c]4;441.2644:[c]1[c][c]c2c3c([C][C]([C]=N[C][C]N4[C][C]O[C][C]4)[N][C]([C][C][C])c13)[c]n2[C]c5[c][c]n[c][c]5;442.2657:[c]1[c][c]c2c3c([C][C]([C]=N[C][C]N4[C][C]O[C][C]4)[N][C]([C][C][C])c13)[c]n2[C]c5[c][c]n[c][c]5;459.2747:[c]1[c][c]c2c3c([C][C](C(=N[C][C]N4[C][C]O[C][C]4)[O])[N][C]([C][C][C])c13)[c]n2[C]c5[c][c]n[c][c]5;460.2768:[c]1[c][c]c2c3c([C][C](C(=N[C][C]N4[C][C]O[C][C]4)[O])[N][C]([C][C][C])c13)[c]n2[C]c5[c][c]n[c][c]5;461.2753:[c]1[c][c]c2c3c([C][C](C(=N[C][C]N4[C][C]O[C][C]4)[O])[N][C]([C][C][C])c13)[c]n2[C]c5[c][c]n[c][c]5 475.294725424 CNP0343120 C28H37N5O2 81.0711:[C6H6+2H]+H+;95.0853:[C7H11]+;121.0652:[C7H7N2+H]+H+;121.1022:[C9H12]+H+;147.1159:[C10H14N-H]+;159.1186:[C7H13N2O2+H]+H+;263.1274:[C17H14N2O]+H+;281.1393:[C17H21N3O-2H]+;299.1494:[C17H20N3O2]+H+;302.1427:[C19H18N3O-2H]+;325.2029:[C19H25N4O]+;362.19:[C21H22N5O+H]+H+;363.1917:[C21H22N5O+2H]+H+;418.2492:[C25H31N5O]+H+;419.2524:[C25H31N5O+H]+H+;441.2644:[C27H32N5O-H]+;442.2657:[C27H32N5O]+;459.2747:[C27H34N5O2-H]+;460.2768:[C27H34N5O2]+;461.2753:[C27H34N5O2]+H+ UHFFFAOYSA YSHSIJPMNMAESP 716.6219472442814 81.0711_33.0;95.0853_58.4;121.0652_36.1;121.1022_30.7;147.1159_47.6;159.1186_31.5;263.1274_33.0;281.1393_49.9;299.1494_66.1;302.1427_99.9;325.2029_34.6;362.19_130.6;363.1917_92.2;418.2492_61.5;419.2524_76.8;441.2644_107.6;442.2657_92.2;459.2747_999.0;460.2768_453.4;461.2753_161.4 20 57 1415 1415_CNP0343120 0.010859700899554844 0.7533544065596985 InChI=1S/C28H37N5O2/c1-30-24(12-13-26(34)32-18-16-31(17-19-32)23-10-6-3-7-11-23)20-29-28(35)27-25(30)14-15-33(27)21-22-8-4-2-5-9-22/h2-11,24-25,27H,12-21H2,1H3,(H,29,35) 1729.0;1058.0;305.0;1629.0;1013.0;1220.0;610.0;1220.0;765.0;665.0;405.0;305.0;305.0;348.0;610.0 2 81.0711:[c]([c])c([c][c])[C];91.0541:[c]1[c][c][c]c([c]1)[C];121.0652:[c]([c])[c]N1[C][C][N][C][C]1;147.1159:[c]1[c][c][c]c([c]1)N([C][C])[C][C];203.1264:[c]1[c][c][c]c([c]1)N2[C][C]N([C][C]2)C([C])=O;299.1494:[c]1[c][c][c]c([c]1)[C]N2[C][C][C]3[C]2C(=N[C][C]([C][C][C]=O)[N]3)[O];300.1495:[c]1[c][c][c]c([c]1)N2[C][C]N([C][C]2)C([C][C][C]([C]N=[C][O])[N])=O;325.2029:[c]1[c][c][c]c([c]1)[C]N2[C][C][C]3[C]2[C]=N[C][C]([C][C]C([N][C])=O)N3[C];418.2492:[c]1[c][c][c]c([c]1)[C]N2[C][C][C][C]2C(=N[C][C][C][C]C([N][C][C][N]c3[c][c][c][c][c]3)=O)[O];419.2524:[c]1[c][c][c]c([c]1)[C]N2[C][C][C][C]2C(=N[C][C][C][C]C([N][C][C][N]c3[c][c][c][c][c]3)=O)[O];441.2644:[c]1[c][c][c]c([c]1)[C]N2[C][C][C]3[C]2[C]=N[C][C]([C][C]C(N4[C][C]N([C][C]4)c5[c][c][c][c][c]5)=O)[N]3;442.2657:[c]1[c][c][c]c([c]1)[C]N2[C][C][C]3[C]2[C]=N[C][C]([C][C]C(N4[C][C]N([C][C]4)c5[c][c][c][c][c]5)=O)[N]3;459.2747:[c]1[c][c][c]c([c]1)[C]N2[C][C][C]3[C]2C(=N[C][C]([C][C]C(N4[C][C]N([C][C]4)c5[c][c][c][c][c]5)=O)[N]3)[O];460.2768:[c]1[c][c][c]c([c]1)[C]N2[C][C][C]3[C]2C(=N[C][C]([C][C]C(N4[C][C]N([C][C]4)c5[c][c][c][c][c]5)=O)[N]3)[O];461.2753:[c]1[c][c][c]c([c]1)[C]N2[C][C][C]3[C]2C(=N[C][C]([C][C]C(N4[C][C]N([C][C]4)c5[c][c][c][c][c]5)=O)[N]3)[O] 475.294725424 CNP0299255 C28H37N5O2 81.0711:[C6H6+2H]+H+;91.0541:[C7H7]+;121.0652:[C7H10N2-H]+;147.1159:[C10H13N]+;203.1264:[C12H15N2O]+;299.1494:[C17H21N3O2]+;300.1495:[C16H21N4O2-H]+;325.2029:[C19H24N4O]+H+;418.2492:[C25H30N4O2]+;419.2524:[C25H30N4O2]+H+;441.2644:[C27H32N5O-H]+;442.2657:[C27H32N5O]+;459.2747:[C27H34N5O2-H]+;460.2768:[C27H34N5O2]+;461.2753:[C27H34N5O2]+H+ UHFFFAOYSA GGYREFJUUKSMNP 666.3926709835878 81.0711_33.0;91.0541_75.3;121.0652_36.1;147.1159_47.6;203.1264_34.6;299.1494_66.1;300.1495_49.2;325.2029_34.6;418.2492_61.5;419.2524_76.8;441.2644_107.6;442.2657_92.2;459.2747_999.0;460.2768_453.4;461.2753_161.4 15 57 1415 1415_CNP0299255 0.010662857299566002 0.745023942974322 InChI=1S/C28H37N5O2/c1-21(34)22-7-9-25(10-8-22)30-28(35)29-18-27-17-23-11-12-33(27)20-24(23)19-31-13-15-32(16-14-31)26-5-3-2-4-6-26/h2-10,23-24,27H,11-20H2,1H3,(H2,29,30,35) 2167.0;2034.0;1967.0;405.0;1013.0;1001.0;1001.0;610.0;1729.0;808.0;708.0;448.0;348.0;348.0;1213.0;1396.0;808.0;448.0 2 81.0711:[c][c]c([c])[C][C];91.0541:[c][c]c([c][c])[C][C];121.0652:[c]1[c]c([c][c][c]1)C([C])=O;147.1159:[c]1[c][c][c]c([c]1)N([C][C])[C][C];149.0245:[c]([c][c]C([C])=O)[c][N]C(=[N])[O];197.0792:[c]1[c]c([c][c]c1[N][C]=N[C][C][C])C([C])=O;203.1264:[c]1[c]c([c][c]c1[N]C(=N[C][C][C])[O])[C][C];281.1393:[c]1[c]c([c][c]c1[N][C]=N[C][C]2[C][C]3[C][C]N2[C][C]3)C([C])=O;299.1494:[c]1[c]c([c][c]c1[N]C(=N[C][C]2[C][C]3[C][C]N2[C][C]3)[O])C([C])=O;300.1495:[c]([c][c]C([C])=O)[c][N]C(=N[C][C]1[C][C]2[C][C]N1[C][C]2[C][N])[O];325.2029:[c]1[c]c([c][c]c1[N][C]=N[C][C]2[C][C]3[C][C]N2[C][C]3[C][N][C])C([C])=O;418.2492:[c]1[c][c][c]c([c]1)N2[C][C]N([C][C]2)[C][C][C]3[C][C][N][C]([C]3)[C]N=C([N]c4[c][c][c][c][c]4)[O];419.2524:[c]1[c][c][c]c([c]1)N2[C][C]N([C][C]2)[C][C][C]3[C][C][N][C]([C]3)[C]N=C([N]c4[c][c][c][c][c]4)[O];441.2644:[c]1[c][c][c]c([c]1)N2[C][C]N([C][C]2)[C][C]3[C]N4[C][C][C]3[C][C]4[C]N=[C][N]c5[c][c]c([c][c]5)[C]=O;442.2657:[c]1[c][c][c]c([c]1)N2[C][C]N([C][C]2)[C][C]3[C]N4[C][C][C]3[C][C]4[C]N=[C][N]c5[c][c]c([c][c]5)[C]=O;459.2747:[c]1[c][c][c]c([c]1)N2[C][C]N([C][C]2)[C][C]3[C]N4[C][C][C]3[C][C]4[C]N=C([N]c5[c][c]c([c][c]5)[C]=O)[O];460.2768:[c]1[c][c][c]c([c]1)N2[C][C]N([C][C]2)[C][C]3[C]N4[C][C][C]3[C][C]4[C]N=C([N]c5[c][c]c([c][c]5)[C]=O)[O];461.2753:[c]1[c][c][c]c([c]1)N2[C][C]N([C][C]2)[C][C]3[C]N4[C][C][C]3[C][C]4[C]N=C([N]c5[c][c]c([c][c]5)[C]=O)[O] 475.294725424 CNP0011135 C28H37N5O2 81.0711:[C6H6+2H]+H+;91.0541:[C7H7]+;121.0652:[C8H7O+H]+H+;147.1159:[C10H13N]+;149.0245:[C7H7N2O2-2H]+;197.0792:[C12H11N2O-2H]+;203.1264:[C12H14N2O]+H+;281.1393:[C17H20N3O-H]+;299.1494:[C17H22N3O2-H]+;300.1495:[C16H22N4O2-2H]+;325.2029:[C19H24N4O]+H+;418.2492:[C25H32N5O]+;419.2524:[C25H32N5O]+H+;441.2644:[C27H32N5O-H]+;442.2657:[C27H32N5O]+;459.2747:[C27H34N5O2-H]+;460.2768:[C27H34N5O2]+;461.2753:[C27H34N5O2]+H+ UHFFFAOYSA BYVVROHPBUNUAT 659.0238153283303 81.0711_33.0;91.0541_75.3;121.0652_36.1;147.1159_47.6;149.0245_33.0;197.0792_92.2;203.1264_34.6;281.1393_49.9;299.1494_66.1;300.1495_49.2;325.2029_34.6;418.2492_61.5;419.2524_76.8;441.2644_107.6;442.2657_92.2;459.2747_999.0;460.2768_453.4;461.2753_161.4 18 57 1415 1415_CNP0011135 0.01049593240081298 0.73333378542979 InChI=1S/C27H41NO6/c1-3-18(14-29)28-16-25-9-4-19(30)13-26(25,32)10-6-22-21(25)5-8-24(2)20(7-11-27(22,24)33)17-12-23(31)34-15-17/h12,16,18-22,29-30,32-33H,3-11,13-15H2,1-2H3 808.0;1244.0;1144.0;448.0;1492.0;448.0;348.0;348.0;696.0;1492.0;796.0 2 121.0652:[C]1[C][C]([C]=[C])[C]([C])[C]1[O];263.1274:[C]([C][C]C1([C][C][C](C2=[C]C(=O)O[C]2)C1([C])[C])[O])[C][O];301.1413:[C]1[C][C]2[C]([C][C][C]([C]2)[O])C3([C][C][C](C4=[C]C(=O)O[C]4)C13[C])[O];302.1427:[C]1[C][C]2[C]([C][C][C]([C]2)[O])C3([C][C][C](C4=[C]C(=O)O[C]4)C13[C])[O];418.2492:[C]([C])[C]([C][O])N=[C]C1([C])[C]2[C][C]C3([C])[C]([C][C]C3([C]2[C][C][C]1[O])[O])C4=[C]C(=O)O[C]4;419.2524:[C]([C])[C]([C][O])N=[C]C1([C])[C]2[C][C]C3([C])[C]([C][C]C3([C]2[C][C][C]1[O])[O])C4=[C]C(=O)O[C]4;441.2644:[C]1[C][C]2[C]([C][C]C3([C][C]([C][C]C23[C]=N[C]([C])[C])[O])[O])C4([C][C][C](C5=[C]C(=O)O[C]5)C14[C])[O];442.2657:[C]([C])[C]N=[C]C12[C][C][C]([C]C2([C][C][C]3[C]1[C][C]C4([C])[C]([C][C]C34[O])C5=[C]C(=O)O[C]5)[O])[O];459.2747:[C]1[C][C]2[C]([C][C]C3([C][C]([C][C]C23[C]=N[C]([C])[C][O])[O])[O])C4([C][C][C](C5=[C]C(=O)O[C]5)C14[C])[O];460.2768:[C]1[C][C]2[C]([C][C]C3([C][C]([C][C]C23[C]=N[C]([C])[C][O])[O])[O])C4([C][C][C](C5=[C]C(=O)O[C]5)C14[C])[O];461.2753:[C]1[C][C]2[C]([C][C]C3([C][C]([C][C]C23[C]=N[C]([C])[C][O])[O])[O])C4([C][C][C](C5=[C]C(=O)O[C]5)C14[C])[O] 475.29338803200005 CNP0368809 C27H41NO6 121.0652:[C8H10O-H]+;263.1274:[C15H20O4-H]+;301.1413:[C18H23O4-2H]+;302.1427:[C18H23O4-H]+;418.2492:[C24H35NO5]+H+;419.2524:[C24H35NO5+H]+H+;441.2644:[C26H36NO5-H]+;442.2657:[C26H37NO5-H]+;459.2747:[C26H38NO6-H]+;460.2768:[C26H38NO6]+;461.2753:[C26H38NO6]+H+ UHFFFAOYSA ASLHXRONSASUAK 648.6830842693658 121.0652_36.1;263.1274_33.0;301.1413_146.0;302.1427_99.9;418.2492_61.5;419.2524_76.8;441.2644_107.6;442.2657_92.2;459.2747_999.0;460.2768_453.4;461.2753_161.4 11 57 1415 1415_CNP0368809 0.011224351816155768 0.73333378542979 InChI=1S/C27H41NO6/c1-23(2,16-29)28-15-25-9-4-18(30)13-26(25,32)10-6-21-20(25)5-8-24(3)19(7-11-27(21,24)33)17-12-22(31)34-14-17/h12,15,18-21,29-30,32-33H,4-11,13-14,16H2,1-3H3 808.0;1244.0;1144.0;448.0;1492.0;448.0;348.0;348.0;696.0;1492.0;796.0 2 121.0652:[C]1[C][C]([C]=[C])[C]([C])[C]1[O];263.1274:[C]([C][C]C1([C][C][C](C2=[C]C(=O)O[C]2)C1([C])[C])[O])[C][O];301.1413:[C]1[C][C]2[C]([C][C][C]([C]2)[O])C3([C][C][C](C4=[C]C(=O)O[C]4)C13[C])[O];302.1427:[C]1[C][C]2[C]([C][C][C]([C]2)[O])C3([C][C][C](C4=[C]C(=O)O[C]4)C13[C])[O];418.2492:[C]1[C][C]2[C]([C][C][C](C2([C])[C]=NC([C])([C])[C][O])[O])C3([C][C][C](C4=[C]C(=O)O[C]4)C13[C])[O];419.2524:[C]1[C][C]2[C]([C][C][C](C2([C])[C]=NC([C])([C])[C][O])[O])C3([C][C][C](C4=[C]C(=O)O[C]4)C13[C])[O];441.2644:[C]1[C][C]2[C]([C][C]C3([C][C]([C][C]C23[C]=N[C]([C])[C])[O])[O])C4([C][C][C](C5=[C]C(=O)O[C]5)C14[C])[O];442.2657:[C]1[C][C]2[C]([C][C]C3([C][C]([C][C]C23[C]=N[C]([C])[C])[O])[O])C4([C][C][C](C5=[C]C(=O)O[C]5)C14[C])[O];459.2747:[C]1[C][C]2[C]([C][C]C3([C][C]([C][C]C23[C]=N[C]([C])[C][O])[O])[O])C4([C][C][C](C5=[C]C(=O)O[C]5)C14[C])[O];460.2768:[C]1[C][C]2[C]([C][C]C3([C][C]([C][C]C23[C]=N[C]([C])[C][O])[O])[O])C4([C][C][C](C5=[C]C(=O)O[C]5)C14[C])[O];461.2753:[C]1[C][C]2[C]([C][C]C3([C][C]([C][C]C23[C]=N[C]([C])[C][O])[O])[O])C4([C][C][C](C5=[C]C(=O)O[C]5)C14[C])[O] 475.29338803200005 CNP0385287 C27H41NO6 121.0652:[C8H10O-H]+;263.1274:[C15H20O4-H]+;301.1413:[C18H23O4-2H]+;302.1427:[C18H23O4-H]+;418.2492:[C24H35NO5]+H+;419.2524:[C24H35NO5+H]+H+;441.2644:[C26H36NO5-H]+;442.2657:[C26H37NO5-H]+;459.2747:[C26H38NO6-H]+;460.2768:[C26H38NO6]+;461.2753:[C26H38NO6]+H+ UHFFFAOYSA UKNMWDWOUPXIEF 648.6830842693658 121.0652_36.1;263.1274_33.0;301.1413_146.0;302.1427_99.9;418.2492_61.5;419.2524_76.8;441.2644_107.6;442.2657_92.2;459.2747_999.0;460.2768_453.4;461.2753_161.4 11 57 1415 1415_CNP0385287 0.01113491572643236 0.7227389253491787 InChI=1S/C28H37N5O2/c1-20(2)25-16-23(21(3)15-24(25)19-31-28(35)22-7-6-9-29-18-22)17-27(34)33-13-11-32(12-14-33)26-8-4-5-10-30-26/h4-10,15,18,20,23-25H,11-14,16-17,19H2,1-3H3,(H,31,35) 1044.0;1201.0;610.0;1201.0;696.0;2120.0;1056.0;1156.0;808.0;708.0;448.0;348.0;348.0;796.0;1001.0 2 81.0711:C([C])(=[C])[C]([C])[C];95.0853:[C]([C])([C])[C]([C])[C][C];121.0652:[c]1[c][c]c(n[c]1)[N][C][C];121.1022:[C]([C])([C])[C][C]([C]=[C][C])[C];203.1264:[c]1[c][c]n[c]c1C(=N[C][C][C][C]([C])[C])[O];299.1494:[c]1[c][c]n[c]c1C(=N[C][C]2[C]=C([C])[C]([C][C]2)[C]C([N][C])=O)[O];325.2029:[c]1[c][c]c(n[c]1)N2[C][C]N([C][C]2)C([C][C]3[C][C]([C][C])[C][C]=C3[C])=O;363.1917:[c]1[c][c]c(n[c]1)N2[C][C]N([C][C]2)C([C][C]C([C])=[C][C][C]N=C([c][c][c])[O])=O;418.2492:[c]1[c][c]c(n[c]1)N2[C][C]N([C][C]2)C([C][C][C][C]([C]([C])[C])[C][C]N=[C]c3[c][c][c]n[c]3)=O;419.2524:[c]1[c][c]c(n[c]1)N2[C][C]N([C][C]2)C([C][C][C][C]([C]([C])[C])[C][C]N=[C]c3[c][c][c]n[c]3)=O;441.2644:[c]1[c][c]c(n[c]1)N2[C][C]N([C][C]2)C([C][C]3[C][C]([C][C])[C]([C]=C3[C])[C]N=[C]c4[c][c][c]n[c]4)=O;442.2657:[c]1[c][c]c(n[c]1)N2[C][C]N([C][C]2)C([C][C]3[C][C]([C][C])[C]([C]=C3[C])[C]N=[C]c4[c][c][c]n[c]4)=O;459.2747:[c]1[c][c]c(n[c]1)N2[C][C]N([C][C]2)C([C][C]3[C][C]([C][C])[C]([C]=C3[C])[C]N=C(c4[c][c][c]n[c]4)[O])=O;460.2768:[c]1[c][c]c(n[c]1)N2[C][C]N([C][C]2)C([C][C]3[C][C]([C][C])[C]([C]=C3[C])[C]N=C(c4[c][c][c]n[c]4)[O])=O;461.2753:[c]1[c][c]c(n[c]1)N2[C][C]N([C][C]2)C([C][C]3[C][C]([C][C])[C]([C]=C3[C])[C]N=C(c4[c][c][c]n[c]4)[O])=O 475.294725424 CNP0078309 C28H37N5O2 81.0711:[C6H9]+;95.0853:[C7H13-2H]+;121.0652:[C7H8N2]+H+;121.1022:[C9H15-2H]+;203.1264:[C12H16N2O-H]+;299.1494:[C17H20N3O2]+H+;325.2029:[C20H27N3O]+;363.1917:[C21H25N4O2-2H]+;418.2492:[C25H31N5O]+H+;419.2524:[C25H31N5O+H]+H+;441.2644:[C27H32N5O-H]+;442.2657:[C27H32N5O]+;459.2747:[C27H34N5O2-H]+;460.2768:[C27H34N5O2]+;461.2753:[C27H34N5O2]+H+ UHFFFAOYSA RTADAPXZTAVLOI 639.3112175273128 81.0711_33.0;95.0853_58.4;121.0652_36.1;121.1022_30.7;203.1264_34.6;299.1494_66.1;325.2029_34.6;363.1917_92.2;418.2492_61.5;419.2524_76.8;441.2644_107.6;442.2657_92.2;459.2747_999.0;460.2768_453.4;461.2753_161.4 15 57 1415 1415_CNP0078309 0.01049152257401244 0.7039405122186844 InChI=1S/C28H37N5O2/c1-20(2)24-17-22(21(3)16-23(24)19-31-28(35)25-8-4-6-10-29-25)18-27(34)33-14-12-32(13-15-33)26-9-5-7-11-30-26/h4-11,16,20,22-24H,12-15,17-19H2,1-3H3,(H,31,35) 1044.0;1201.0;610.0;1201.0;696.0;1056.0;1156.0;808.0;708.0;448.0;348.0;348.0;796.0;1001.0 2 81.0711:C([C])(=[C])[C]([C])[C];95.0853:[C]([C])([C])[C]([C])[C][C];121.0652:[c]1[c][c]c(n[c]1)[N][C][C];121.1022:[C]([C])([C])[C][C]([C]=[C][C])[C];203.1264:[c]1[c][c]c(C(=N[C][C][C][C]([C])[C])[O])n[c]1;299.1494:[c]1[c][c]c(C(=N[C][C]2[C]=C([C])[C]([C][C]2)[C]C([N][C])=O)[O])n[c]1;325.2029:[c]1[c][c]c(n[c]1)N2[C][C]N([C][C]2)C([C][C]3[C][C]([C][C])[C][C]=C3[C])=O;418.2492:[c]1[c][c]c([C]=N[C][C][C]([C][C][C]C(N2[C][C]N([C][C]2)c3[c][c][c][c]n3)=O)[C]([C])[C])n[c]1;419.2524:[c]1[c][c]c([C]=N[C][C][C]([C][C][C]C(N2[C][C]N([C][C]2)c3[c][c][c][c]n3)=O)[C]([C])[C])n[c]1;441.2644:[c]1[c][c]c([C]=N[C][C]2[C]=C([C])[C]([C][C]2[C][C])[C]C(N3[C][C]N([C][C]3)c4[c][c][c][c]n4)=O)n[c]1;442.2657:[c]1[c][c]c([C]=N[C][C]2[C]=C([C])[C]([C][C]2[C][C])[C]C(N3[C][C]N([C][C]3)c4[c][c][c][c]n4)=O)n[c]1;459.2747:[c]1[c][c]c(C(=N[C][C]2[C]=C([C])[C]([C][C]2[C][C])[C]C(N3[C][C]N([C][C]3)c4[c][c][c][c]n4)=O)[O])n[c]1;460.2768:[c]1[c][c]c(C(=N[C][C]2[C]=C([C])[C]([C][C]2[C][C])[C]C(N3[C][C]N([C][C]3)c4[c][c][c][c]n4)=O)[O])n[c]1;461.2753:[c]1[c][c]c(C(=N[C][C]2[C]=C([C])[C]([C][C]2[C][C])[C]C(N3[C][C]N([C][C]3)c4[c][c][c][c]n4)=O)[O])n[c]1 475.294725424 CNP0015562 C28H37N5O2 81.0711:[C6H9]+;95.0853:[C7H13-2H]+;121.0652:[C7H8N2]+H+;121.1022:[C9H15-2H]+;203.1264:[C12H16N2O-H]+;299.1494:[C17H20N3O2]+H+;325.2029:[C20H27N3O]+;418.2492:[C25H31N5O]+H+;419.2524:[C25H31N5O+H]+H+;441.2644:[C27H32N5O-H]+;442.2657:[C27H32N5O]+;459.2747:[C27H34N5O2-H]+;460.2768:[C27H34N5O2]+;461.2753:[C27H34N5O2]+H+ UHFFFAOYSA UVAPVEUTSADYMU 622.682756039326 81.0711_33.0;95.0853_58.4;121.0652_36.1;121.1022_30.7;203.1264_34.6;299.1494_66.1;325.2029_34.6;418.2492_61.5;419.2524_76.8;441.2644_107.6;442.2657_92.2;459.2747_999.0;460.2768_453.4;461.2753_161.4 14 57 1415 1415_CNP0015562 0.010382901425559615 0.6623064019356478 InChI=1S/C28H37N5O2/c1-20(2)25-17-23(21(3)16-24(25)19-31-28(35)22-7-10-29-11-8-22)18-27(34)33-14-12-32(13-15-33)26-6-4-5-9-30-26/h4-11,16,20,23-25H,12-15,17-19H2,1-3H3,(H,31,35) 1044.0;1201.0;610.0;1201.0;696.0;2120.0;1191.0;1291.0;1291.0;448.0;348.0;348.0;796.0;1001.0 2 81.0711:C([C])(=[C])[C]([C])[C];95.0853:[C]([C])([C])[C]([C])[C][C];121.0652:[c]1[c][c]c(n[c]1)[N][C][C];121.1022:[C]([C])([C])[C][C]([C]=[C][C])[C];203.1264:[c]1[c]c([c][c]n1)C([N][C][C][C][C]([C])[C])=O;299.1494:[c]1[c]c([c][c]n1)C([N][C][C]2[C]=C([C])[C]([C][C]2)[C]C([N][C])=O)=O;325.2029:[c]1[c][c]c(n[c]1)N2[C][C]N([C][C]2)C([C][C]3[C][C]([C][C])[C][C]=C3[C])=O;363.1917:[c]1[c][c]c(n[c]1)N2[C][C]N([C][C]2)C([C][C]C([C])=[C][C][C][N]C(c([c])[c])=O)=O;418.2492:[c]1[c][c]c(n[c]1)N2[C][C]N([C][C]2)[C][C][C]3[C][C][C]([C]=C3[C])[C][N]C(c4[c][c]n[c][c]4)=O;419.2524:[c]1[c][c]c(n[c]1)N2[C][C]N([C][C]2)[C][C][C]3[C][C][C]([C]=C3[C])[C][N]C(c4[c][c]n[c][c]4)=O;442.2657:[c]1[c][c]c(n[c]1)N2[C][C]N([C][C]2)[C][C][C]3[C][C]([C][C])[C]([C]=C3[C])[C][N]C(c4[c][c]n[c][c]4)=O;459.2747:[c]1[c][c]c(n[c]1)N2[C][C]N([C][C]2)C([C][C]3[C][C]([C][C])[C]([C]=C3[C])[C][N]C(c4[c][c]n[c][c]4)=O)=O;460.2768:[c]1[c][c]c(n[c]1)N2[C][C]N([C][C]2)C([C][C]3[C][C]([C][C])[C]([C]=C3[C])[C][N]C(c4[c][c]n[c][c]4)=O)=O;461.2753:[c]1[c][c]c(n[c]1)N2[C][C]N([C][C]2)C([C][C]3[C][C]([C][C])[C]([C]=C3[C])[C][N]C(c4[c][c]n[c][c]4)=O)=O 475.294725424 CNP0200188 C28H37N5O2 81.0711:[C6H9]+;95.0853:[C7H13-2H]+;121.0652:[C7H8N2]+H+;121.1022:[C9H15-2H]+;203.1264:[C12H16N2O-H]+;299.1494:[C17H20N3O2]+H+;325.2029:[C20H27N3O]+;363.1917:[C21H25N4O2-2H]+;418.2492:[C25H30N5O+H]+H+;419.2524:[C25H30N5O+2H]+H+;442.2657:[C27H34N5O-2H]+;459.2747:[C27H34N5O2-H]+;460.2768:[C27H34N5O2]+;461.2753:[C27H34N5O2]+H+ UHFFFAOYSA UGIHUWKDACYZBD 585.8545836493377 81.0711_33.0;95.0853_58.4;121.0652_36.1;121.1022_30.7;203.1264_34.6;299.1494_66.1;325.2029_34.6;363.1917_92.2;418.2492_61.5;419.2524_76.8;442.2657_92.2;459.2747_999.0;460.2768_453.4;461.2753_161.4 14 57 1415 1415_CNP0200188 0.010057440636102699 1.0 InChI=1S/C16H17N3O2/c1-10(2)6-7-11-4-3-5-13-12(9-18-15(11)13)8-14(19-21)16(17)20/h3-7,9,18,21H,1,8H2,2H3,(H2,17,20) 1324.0;696.0;796.0;448.0;348.0;448.0;1161.0;961.0;770.0;570.0;570.0;670.0;918.0;527.0;570.0;1034.0;222.0;305.0;348.0;348.0 2 115.0549:[c][C]C(C([N])=O)=N[O];130.0653:[c]1[c][c]c2c([C])[c]nc2[c]1;154.0655:[c]1[c][c]c2c([C])[c]nc2c1[C]=[C];181.0763:[c]1[c][c]c2[c][c]nc2c1[C]=[C]C(=[C])[C];182.0843:[c]1[c][c]c2[c][c]nc2c1[C]=[C]C(=[C])[C];195.0946:[c]1[c][c]c2c([C])[c]nc2c1[C]=[C]C(=[C])[C];206.0851:[c]1[c][c]c2c([C][C])[c]nc2c1[C]=[C]C(=[C])[C];209.108:[c]1[c][c]c2c([C][C])[c]nc2c1[C]=[C]C(=[C])[C];219.093:[c]1[c][c]c2c([C][C]=[N])[c]nc2c1[C]=[C]C(=[C])[C];221.1088:[c]1[c][c]c2c([C][C]=[N])[c]nc2c1[C]=[C]C(=[C])[C];222.1101:[c]1[c][c]c2c([C][C]=[N])[c]nc2c1[C]=[C]C(=[C])[C];223.1236:[c]1[c][c]c2c([C][C]=[N])[c]nc2c1[C]=[C]C(=[C])[C];237.1031:[c]1[c][c]c2c([C][C][C]=O)[c]nc2c1[C]=[C]C(=[C])[C];249.1031:[c]1[c][c]c2c([C]C([C]=O)=[N])[c]nc2c1[C]=[C]C(=[C])[C];250.1071:[c]1[c][c]c2c([C]C(C([N])=O)=[N])[c]nc2c1[C]=[C][C]=[C];254.1272:[c]1[c][c]c2c([C]C(C([N])=O)=[N])[c]nc2c1[C]=[C][C][C];266.1297:[c]1[c][c]c2c([C]C(C([N])=O)=[N])[c]nc2c1[C]=[C]C(=[C])[C];267.1137:[c]1[c][c]c2c([C]C([C]=O)=N[O])[c]nc2c1[C]=[C]C(=[C])[C];268.117:[c]1[c][c]c2c([C]C(C([N])=O)=N[O])[c]nc2c1[C]=[C][C]=[C];269.1205:[c]1[c][c]c2c([C]C(C([N])=O)=N[O])[c]nc2c1[C]=[C][C]=[C] 283.132076784 CNP0310655 C16H17N3O2 115.0549:[C4H5N2O2+H]+H+;130.0653:[C9H7N]+H+;154.0655:[C11H9N-H]+;181.0763:[C13H12N-H]+;182.0843:[C13H12N]+;195.0946:[C14H14N-H]+;206.0851:[C15H14N-2H]+;209.108:[C15H14N]+H+;219.093:[C15H13N2-2H]+;221.1088:[C15H13N2]+;222.1101:[C15H13N2]+H+;223.1236:[C15H13N2+H]+H+;237.1031:[C16H14NO]+H+;249.1031:[C16H12N2O]+H+;250.1071:[C15H12N3O]+;254.1272:[C15H13N3O+2H]+H+;266.1297:[C16H15N3O]+H+;267.1137:[C16H14N2O2]+H+;268.117:[C15H14N3O2]+;269.1205:[C15H14N3O2]+H+ UHFFFAOYSA YNOVWLONBDRSSK 1117.101942603906 115.0549_44.5;130.0653_99.9;154.0655_78.1;181.0763_172.6;182.0843_735.6;195.0946_37.2;206.0851_508.6;209.108_109.0;219.093_86.3;221.1088_472.3;222.1101_46.3;223.1236_127.1;237.1031_181.6;249.1031_744.7;250.1071_74.5;254.1272_61.8;266.1297_136.2;267.1137_999.0;268.117_109.0;269.1205_57.2 20 25 380 380_CNP0310655 1.0 0.9311604817185032 InChI=1S/C16H17N3O2/c1-10-15-12(11-5-2-3-6-13(11)19-15)9-14(18-10)16(21)17-7-4-8-20/h2-3,5-6,9,19-20H,4,7-8H2,1H3,(H,17,21) 1225.0;1324.0;1324.0;348.0;348.0;448.0;1148.0;1325.0;1148.0;1325.0;1148.0;1772.0;2448.0;1091.0;1091.0;448.0;808.0;448.0;1191.0;360.0;448.0;348.0;348.0 2 115.0549:[C]([C][C][O])[N]C([c])=O;130.0653:[c]1[c][c]c2c([c])[c]nc2[c]1;154.0655:[C]([C][C][O])[N]C([c]n[c][C])=O;181.0763:[c]1[c][c]c2c3[c][c]nc([C])c3nc2[c]1;182.0843:[c]1[c][c]c2c3[c][c]nc([C])c3nc2[c]1;183.0895:[c]1[c][c]c2c3[c][c]nc([C])c3nc2[c]1;195.0946:[c]1[c][c]c2c3[c]c([C])nc([C])c3nc2[c]1;206.0851:[C]([C][C][O])[N]C(c1[c][c]c(c([C])n1)[n])=O;207.0881:[c]1[c][c]c2c3[c]c([C][N])nc([C])c3nc2[c]1;209.108:[C]([C][C][O])[N]C(c1[c][c]c(c([C])n1)[n])=O;210.1116:[c]1[c][c]c2c3[c]c([C][N])nc([C])c3nc2[c]1;219.093:[C]([C][C][O])[N]C(c1[c]c2[c][c]nc2[c]n1)=O;221.1088:[c]([c])[c]n[c]c([C])n[c]C([N][C][C][C][O])=O;222.1101:[c]1[c][c]c2c3[c]c([C][N][C])nc([C])c3nc2[c]1;223.1236:[c]1[c][c]c2c3[c]c([C][N][C])nc([C])c3nc2[c]1;237.1031:[c]1[c][c]c2c3[c]c(C([N][C])=O)nc([C])c3nc2[c]1;249.1031:[c]1[c][c]c2c3[c]c(C([N][C][C][C])=O)n[c]c3nc2[c]1;250.1071:[c]1[c][c]c2c3[c]c(C([N][C][C])=O)nc([C])c3nc2[c]1;254.1272:[c]1[c][c]c2c3[c]c([C][N][C][C][C][O])n[c]c3nc2[c]1;266.1297:[c]1[c][c]c2c3[c]c(C([N][C][C][C])=O)nc([C])c3nc2[c]1;267.1137:[c]1[c][c]c2c3[c]c(C([N][C][C][C][O])=O)n[c]c3nc2[c]1;268.117:[c]1[c][c]c2c3[c]c(C([N][C][C][C][O])=O)n[c]c3nc2[c]1;269.1205:[c]1[c][c]c2c3[c]c(C([N][C][C][C][O])=O)n[c]c3nc2[c]1 283.132076784 CNP0382239 C16H17N3O2 115.0549:[C5H8NO2]+H+;130.0653:[C9H6N+H]+H+;154.0655:[C7H11N2O2-H]+;181.0763:[C12H9N2]+;182.0843:[C12H9N2]+H+;183.0895:[C12H9N2+H]+H+;195.0946:[C13H9N2+H]+H+;206.0851:[C10H13N3O2-H]+;207.0881:[C13H10N3-H]+;209.108:[C10H13N3O2+H]+H+;210.1116:[C13H10N3+H]+H+;219.093:[C11H10N3O2+2H]+H+;221.1088:[C11H14N3O2]+H+;222.1101:[C14H12N3]+;223.1236:[C14H12N3]+H+;237.1031:[C14H12N3O-H]+;249.1031:[C15H12N3O-H]+;250.1071:[C15H13N3O-H]+;254.1272:[C15H14N3O+H]+H+;266.1297:[C16H15N3O]+H+;267.1137:[C15H14N3O2-H]+;268.117:[C15H14N3O2]+;269.1205:[C15H14N3O2]+H+ UHFFFAOYSA IEQTWJVGIMNOCN 1040.201183003729 115.0549_44.5;130.0653_99.9;154.0655_78.1;181.0763_172.6;182.0843_735.6;183.0895_90.8;195.0946_37.2;206.0851_508.6;207.0881_109.0;209.108_109.0;210.1116_67.2;219.093_86.3;221.1088_472.3;222.1101_46.3;223.1236_127.1;237.1031_181.6;249.1031_744.7;250.1071_74.5;254.1272_61.8;266.1297_136.2;267.1137_999.0;268.117_109.0;269.1205_57.2 23 25 380 380_CNP0382239 0.0090040852669505 0.9216320817236718 InChI=1S/C16H17N3O2/c1-12(20)17-14-8-10-16(11-9-14)19(13(2)21)18-15-6-4-3-5-7-15/h3-11,18H,1-2H3,(H,17,20) 710.0;610.0;610.0;1629.0;305.0;305.0;1048.0;1048.0;1224.0;2648.0;665.0;665.0;1784.0;808.0;708.0;1191.0;360.0;448.0;348.0;348.0 2 181.0763:[c]1[c][c][c]c([c]1)[N][N]c2[c][c][c][c][c]2;182.0843:[c]1[c][c][c]c([c]1)[N][N]c2[c][c][c][c][c]2;183.0895:[c]1[c][c][c]c([c]1)[N][N]c2[c][c][c][c][c]2;195.0946:[c]([c][c]N=C([C])[O])c([c])N(C([C])=O)[N];206.0851:[c]1[c]c([c][c]c1N(C([C])=O)[N])N=C([C])[O];207.0881:[c]1[c]c([c][c]c1N(C([C])=O)[N])N=C([C])[O];209.108:[c]1[c][c][c]c([c]1)[N]N([C][C])c2[c][c][c][c][c]2;210.1116:[c]1[c][c][c]c([c]1)[N]N([C][C])c2[c][c][c][c][c]2;219.093:[c]1[c]c([c][c]c1N(C([C])=O)[N][c])N=C([C])[O];221.1088:[c]([c][c]N=C([C])[O])[c]N(C([C])=O)[N]c([c])[c];222.1101:[c]1[c][c][c]c([c]1)[N][N]c2[c][c]c([c][c]2)N=[C][C];223.1236:[c]1[c][c][c]c([c]1)[N][N]c2[c][c]c([c][c]2)N=[C][C];237.1031:[c]([c])c([c])[N]N(C([C])=O)c1[c][c]c([c][c]1)N=[C][C];249.1031:[c]1[c][c][c]c([c]1)[N]N(C([C])=O)c2[c][c]c([c][c]2)N=[C];250.1071:[c]1[c][c][c]c([c]1)[N]N(C([C])=O)c2[c][c]c([c][c]2)N=[C];254.1272:[c]1[c][c][c]c([c]1)[N]N([C][C])c2[c][c]c([c][c]2)N=[C][O];266.1297:[c]1[c][c][c]c([c]1)[N]N(C([C])=O)c2[c][c]c([c][c]2)N=[C][C];267.1137:[c]1[c][c][c]c([c]1)[N]N(C([C])=O)c2[c][c]c([c][c]2)N=[C][O];268.117:[c]1[c][c][c]c([c]1)[N]N(C([C])=O)c2[c][c]c([c][c]2)N=[C][O];269.1205:[c]1[c][c][c]c([c]1)[N]N(C([C])=O)c2[c][c]c([c][c]2)N=[C][O] 283.132076784 CNP0373844 C16H17N3O2 181.0763:[C12H10N2-H]+;182.0843:[C12H10N2]+;183.0895:[C12H10N2]+H+;195.0946:[C9H11N3O2+H]+H+;206.0851:[C10H12N3O2]+;207.0881:[C10H12N3O2]+H+;209.108:[C14H13N2]+;210.1116:[C14H13N2]+H+;219.093:[C11H12N3O2]+H+;221.1088:[C11H12N3O2+2H]+H+;222.1101:[C14H12N3]+;223.1236:[C14H12N3]+H+;237.1031:[C14H13N3O-2H]+;249.1031:[C15H12N3O-H]+;250.1071:[C15H12N3O]+;254.1272:[C15H14N3O+H]+H+;266.1297:[C16H15N3O]+H+;267.1137:[C15H14N3O2-H]+;268.117:[C15H14N3O2]+;269.1205:[C15H14N3O2]+H+ UHFFFAOYSA VMEIVUORYOLVJU 1029.5569888595958 181.0763_172.6;182.0843_735.6;183.0895_90.8;195.0946_37.2;206.0851_508.6;207.0881_109.0;209.108_109.0;210.1116_67.2;219.093_86.3;221.1088_472.3;222.1101_46.3;223.1236_127.1;237.1031_181.6;249.1031_744.7;250.1071_74.5;254.1272_61.8;266.1297_136.2;267.1137_999.0;268.117_109.0;269.1205_57.2 20 25 380 380_CNP0373844 0.009016500193713469 0.9203728506117368 InChI=1S/C16H17N3O2/c1-19-8-16(21,15(17)20)6-11-10-3-2-4-12-14(10)9(7-18-12)5-13(11)19/h2-4,6-7,13,18,21H,5,8H2,1H3,(H2,17,20) 753.0;696.0;696.0;958.0;958.0;917.0;753.0;2020.0;1920.0;796.0;696.0;908.0;708.0;708.0;808.0;1070.0;765.0;665.0;1213.0;360.0;405.0;305.0;305.0 2 115.0549:[C]([C][N][C])(C(=[N])[O])[O];130.0653:[c]1[c][c]c2c(c([C])[c]n2)[c]1;154.0655:[C]1=[C]C([C]N([C])[C]1)(C(=[N])[O])[O];181.0763:[c]1[c][c]c2c3c([C][C](C(=[C])c13)[N])[c]n2;182.0843:[c]1[c][c]c2c3c([C][C](C(=[C])c13)[N])[c]n2;183.0895:[c]1[c][c]c2c3c([C][C]([C]c13)[N][C])[c]n2;195.0946:[c]1[c][c]c2c3c([C][C](C(=[C])c13)[N][C])[c]n2;206.0851:c1([C][C]N([C])[C][C](C(=[N])[O])[O])[c]n[c][c]1;207.0881:c1([C][C]N([C])[C][C](C(=[N])[O])[O])[c]n[c][c]1;209.108:[c]1[c][c]c2c3c([C][C](C(=[C])c13)N([C])[C])[c]n2;210.1116:[c]1[c][c]c2c3c([C][C](C(=[C])c13)N([C])[C])[c]n2;219.093:[c]1[c][c]c2c3c([C][C]4C(=[C][C][C]N4[C])c13)[c]n2;221.1088:[c]1[c][c]c2c3c([C][C]4C(=[C][C][C]N4[C])c13)[c]n2;222.1101:[c]1[c][c]c2c3c([C][C]4C(=[C][C][C]N4[C])c13)[c]n2;223.1236:[c]1[c][c]c2c3c([C][C]4C(=[C][C][C]N4[C])c13)[c]n2;237.1031:[c]1[c][c]c2c3c([C][C]C(=[C]C([C])([C]=[N])[O])c13)[c]n2;249.1031:[c]1[c][c]c2c3c([C][C]4C(=[C]C([C][N]4)([C]=[N])[O])c13)[c]n2;250.1071:[c]1[c][c]c2c3c([C][C]4C(=[C]C([C][N]4)([C]=[N])[O])c13)[c]n2;254.1272:[c]1[c][c]c2c3c([C][C](C(=[C][C]([C]=[N])[O])c13)[N][C])[c]n2;266.1297:[c]1[c][c]c2c3c([C][C]4C(=[C]C([C]N4[C])([C]=[N])[O])c13)[c]n2;267.1137:[c]1[c][c]c2c3c([C][C]4C(=[C]C([C][N]4)(C(=[N])[O])[O])c13)[c]n2;268.117:[c]1[c][c]c2c3c([C][C]4C(=[C]C([C][N]4)(C(=[N])[O])[O])c13)[c]n2;269.1205:[c]1[c][c]c2c3c([C][C]4C(=[C]C([C][N]4)(C(=[N])[O])[O])c13)[c]n2 283.132076784 CNP0333616 C16H17N3O2 115.0549:[C4H8N2O2-H]+;130.0653:[C9H7N]+H+;154.0655:[C7H10N2O2]+;181.0763:[C12H9N2]+;182.0843:[C12H9N2]+H+;183.0895:[C12H11N2]+;195.0946:[C13H12N2-H]+;206.0851:[C10H13N3O2-H]+;207.0881:[C10H13N3O2]+;209.108:[C14H14N2-H]+;210.1116:[C14H14N2]+;219.093:[C15H13N2-2H]+;221.1088:[C15H13N2]+;222.1101:[C15H13N2]+H+;223.1236:[C15H13N2+H]+H+;237.1031:[C15H11N2O+H]+H+;249.1031:[C15H12N3O-H]+;250.1071:[C15H12N3O]+;254.1272:[C15H13N3O+2H]+H+;266.1297:[C16H15N3O]+H+;267.1137:[C15H14N3O2-H]+;268.117:[C15H14N3O2]+;269.1205:[C15H14N3O2]+H+ UHFFFAOYSA BOGYWTWEAMJNRX 1028.1502993382658 115.0549_44.5;130.0653_99.9;154.0655_78.1;181.0763_172.6;182.0843_735.6;183.0895_90.8;195.0946_37.2;206.0851_508.6;207.0881_109.0;209.108_109.0;210.1116_67.2;219.093_86.3;221.1088_472.3;222.1101_46.3;223.1236_127.1;237.1031_181.6;249.1031_744.7;250.1071_74.5;254.1272_61.8;266.1297_136.2;267.1137_999.0;268.117_109.0;269.1205_57.2 23 25 380 380_CNP0333616 0.008895496071133283 0.8889081727530316 InChI=1S/C16H17N3O2/c1-3-12-16(21)19(2)14(15(20)18-12)8-10-9-17-13-7-5-4-6-11(10)13/h3-7,9,14,17H,8H2,1-2H3,(H,18,20) 1101.0;348.0;348.0;1835.0;1278.0;1278.0;1378.0;1730.0;1213.0;1113.0;1013.0;1113.0;1729.0;1936.0;1596.0;1496.0;972.0;765.0;665.0;753.0;360.0;405.0;305.0;305.0 2 115.0549:C([C]N([C])[C]=O)(=[N])[O];130.0653:[c]1[c][c]c2c([C])[c]nc2[c]1;154.0655:[C]([C])=C1C(N([C])[C]C(=N1)[O])=O;158.0618:[c]1[c][c]c([c][C][C]C(=[N])[O])[c][c]1;181.0763:[c]1[c][c]c2c([C][C]([C])[N][C])[c]nc2[c]1;182.0843:[c]1[c][c]c2c([C][C]([C])[N][C])[c]nc2[c]1;183.0895:[c]1[c][c]c2c([C][C]([C])[N][C])[c]nc2[c]1;195.0946:[C]([C])=C1C([N][C]([C][c][c][n])C(=N1)[O])=O;206.0851:[C]([C])=[C]N=[C][C][C]c1[c]nc2[c][c][c][c]c12;207.0881:[C]([C])=[C]N=[C][C][C]c1[c]nc2[c][c][c][c]c12;209.108:[C]([C])=[C]N=[C][C][C]c1[c]nc2[c][c][c][c]c12;210.1116:[C]([C])=[C]N=[C][C][C]c1[c]nc2[c][c][c][c]c12;219.093:[C]([C])=C1C([N][C]([C]c2[c]n[c][c]2)C(=N1)[O])=O;221.1088:[C]([C])=C1C(N([C])[C]([C][c][c]n[c])C(=N1)[O])=O;222.1101:[C]([C])=[C][C]N([C])[C][C]c1[c]nc2[c][c][c][c]c12;223.1236:[C]([C])=[C][C]N([C])[C][C]c1[c]nc2[c][c][c][c]c12;237.1031:[c]1[c][c]c2c([C][C]3[C]=N[C]C(N3[C])=O)[c]nc2[c]1;249.1031:[C]([C])=C1C([N][C]([C]c2[c]nc3[c][c][c][c]c23)[C]=N1)=O;250.1071:[C]([C])=C1C([N][C]([C]c2[c]nc3[c][c][c][c]c23)[C]=N1)=O;254.1272:[C]([C])=[C]N=C([C]([C]c1[c]nc2[c][c][c][c]c12)[N][C])[O];266.1297:[C]([C])=C1C(N([C])[C]([C]c2[c]nc3[c][c][c][c]c23)[C]=N1)=O;267.1137:[C]([C])=C1C([N][C]([C]c2[c]nc3[c][c][c][c]c23)C(=N1)[O])=O;268.117:[C]([C])=C1C([N][C]([C]c2[c]nc3[c][c][c][c]c23)C(=N1)[O])=O;269.1205:[C]([C])=C1C([N][C]([C]c2[c]nc3[c][c][c][c]c23)C(=N1)[O])=O 283.132076784 CNP0256966 C16H17N3O2 115.0549:[C4H5N2O2+H]+H+;130.0653:[C9H8N]+;154.0655:[C7H9N2O2]+H+;158.0618:[C10H8NO]+;181.0763:[C12H9N2]+;182.0843:[C12H9N2]+H+;183.0895:[C12H9N2+H]+H+;195.0946:[C9H10N3O2+2H]+H+;206.0851:[C14H12N2-2H]+;207.0881:[C14H12N2-H]+;209.108:[C14H12N2]+H+;210.1116:[C14H12N2+H]+H+;219.093:[C11H10N3O2+2H]+H+;221.1088:[C11H13N3O2+H]+H+;222.1101:[C15H16N2-2H]+;223.1236:[C15H16N2-H]+;237.1031:[C14H11N3O]+;249.1031:[C15H12N3O-H]+;250.1071:[C15H12N3O]+;254.1272:[C15H17N3O-H]+;266.1297:[C16H15N3O]+H+;267.1137:[C15H14N3O2-H]+;268.117:[C15H14N3O2]+;269.1205:[C15H14N3O2]+H+ UHFFFAOYSA LIHMCRDYZWJENE 993.0010465789002 115.0549_44.5;130.0653_99.9;154.0655_78.1;158.0618_47.2;181.0763_172.6;182.0843_735.6;183.0895_90.8;195.0946_37.2;206.0851_508.6;207.0881_109.0;209.108_109.0;210.1116_67.2;219.093_86.3;221.1088_472.3;222.1101_46.3;223.1236_127.1;237.1031_181.6;249.1031_744.7;250.1071_74.5;254.1272_61.8;266.1297_136.2;267.1137_999.0;268.117_109.0;269.1205_57.2 24 25 380 380_CNP0256966 0.008764741839737262 0.8809874703454896 InChI=1S/C16H17N3O2/c1-3-14-15(20)18-13(16(21)19(14)2)8-10-9-17-12-7-5-4-6-11(10)12/h3-7,9,13,17H,8H2,1-2H3,(H,18,20) 1101.0;348.0;348.0;1834.0;1937.0;1553.0;1453.0;1730.0;1213.0;1113.0;1013.0;1113.0;1729.0;1936.0;1596.0;1496.0;972.0;765.0;665.0;753.0;360.0;405.0;305.0;305.0 2 115.0549:C([C]N=[C][O])([N][C])=O;130.0653:[c]1[c][c]c2c([C])[c]nc2[c]1;154.0655:[C]([C])=C1C(=N[C]C(N1[C])=O)[O];158.0618:[c]([c])c1c([c])c([C][C][C]=O)[c]n1;181.0763:[c]([C][C]1C(N([C])[C]C(=N1)[O])=O)[c][n];182.0843:[c]1[c][c]c2c([C][C][C][N][C])[c]nc2[c]1;183.0895:[c]1[c][c]c2c([C][C][C][N][C])[c]nc2[c]1;195.0946:[C]([C])=C1C(=N[C]([C][c][c][n])C([N]1)=O)[O];206.0851:[C]([C])=[C][C]=N[C][C]c1[c]nc2[c][c][c][c]c12;207.0881:[C]([C])=[C][C]=N[C][C]c1[c]nc2[c][c][c][c]c12;209.108:[C]([C])=[C][C]=N[C][C]c1[c]nc2[c][c][c][c]c12;210.1116:[C]([C])=[C][C]=N[C][C]c1[c]nc2[c][c][c][c]c12;219.093:[C]([C])=C1C(=N[C]([C]c2[c]n[c][c]2)C([N]1)=O)[O];221.1088:[C]([C])=C1C(=N[C]([C][c][c]n[c])C(N1[C])=O)[O];222.1101:[C]([C])=[C]N([C])[C][C][C]c1[c]nc2[c][c][c][c]c12;223.1236:[C]([C])=[C]N([C])[C][C][C]c1[c]nc2[c][c][c][c]c12;237.1031:[c]1[c][c]c2c([C][C]3C(N([C])[C][C]=N3)=O)[c]nc2[c]1;249.1031:[C]([C])=C1[C]=N[C]([C]c2[c]nc3[c][c][c][c]c23)C([N]1)=O;250.1071:[C]([C])=C1[C]=N[C]([C]c2[c]nc3[c][c][c][c]c23)C([N]1)=O;254.1272:[C]([C])=C(C(=N[C][C]c1[c]nc2[c][c][c][c]c12)[O])[N][C];266.1297:[C]([C])=C1[C]=N[C]([C]c2[c]nc3[c][c][c][c]c23)C(N1[C])=O;267.1137:[C]([C])=C1C(=N[C]([C]c2[c]nc3[c][c][c][c]c23)C([N]1)=O)[O];268.117:[C]([C])=C1C(=N[C]([C]c2[c]nc3[c][c][c][c]c23)C([N]1)=O)[O];269.1205:[C]([C])=C1C(=N[C]([C]c2[c]nc3[c][c][c][c]c23)C([N]1)=O)[O] 283.132076784 CNP0231235 C16H17N3O2 115.0549:[C4H5N2O2+H]+H+;130.0653:[C9H8N]+;154.0655:[C7H9N2O2]+H+;158.0618:[C10H8NO]+;181.0763:[C8H9N3O2+H]+H+;182.0843:[C12H12N2-2H]+;183.0895:[C12H12N2-H]+;195.0946:[C9H10N3O2+2H]+H+;206.0851:[C14H12N2-2H]+;207.0881:[C14H12N2-H]+;209.108:[C14H12N2]+H+;210.1116:[C14H12N2+H]+H+;219.093:[C11H10N3O2+2H]+H+;221.1088:[C11H13N3O2+H]+H+;222.1101:[C15H16N2-2H]+;223.1236:[C15H16N2-H]+;237.1031:[C14H11N3O]+;249.1031:[C15H12N3O-H]+;250.1071:[C15H12N3O]+;254.1272:[C15H17N3O-H]+;266.1297:[C16H15N3O]+H+;267.1137:[C15H14N3O2-H]+;268.117:[C15H14N3O2]+;269.1205:[C15H14N3O2]+H+ UHFFFAOYSA HKDISWISXOTDQE 984.1528145326477 115.0549_44.5;130.0653_99.9;154.0655_78.1;158.0618_47.2;181.0763_172.6;182.0843_735.6;183.0895_90.8;195.0946_37.2;206.0851_508.6;207.0881_109.0;209.108_109.0;210.1116_67.2;219.093_86.3;221.1088_472.3;222.1101_46.3;223.1236_127.1;237.1031_181.6;249.1031_744.7;250.1071_74.5;254.1272_61.8;266.1297_136.2;267.1137_999.0;268.117_109.0;269.1205_57.2 24 25 380 380_CNP0231235 0.008711339121687063 0.8731805018192055 InChI=1S/C16H17N3O2/c1-19-8-10(15(17)20)6-16(21)11-3-2-4-12-14(11)9(7-18-12)5-13(16)19/h2-4,6-7,13,18,21H,5,8H2,1H3,(H2,17,20) 1922.0;696.0;696.0;1349.0;1113.0;1013.0;1013.0;1156.0;1520.0;1320.0;1320.0;908.0;708.0;708.0;808.0;1070.0;765.0;665.0;1213.0;360.0;405.0;305.0;305.0 2 115.0549:[c]1[c][c][c]c(c([C])[c])[c]1;130.0653:[c]1[c][c]c2c(c([C])[c]n2)[c]1;154.0655:C1(=[C][C]([C]N([C])[C]1)[O])C(=[N])[O];158.0618:[c]1[c][c]c2c([c][c]n2)c1[C]([C])[O];181.0763:[c]1[c][c]c2c3c([C][C]([C]c13)[N][C])[c]n2;182.0843:[c]1[c][c]c2c3c([C][C]([C]c13)[N][C])[c]n2;183.0895:[c]1[c][c]c2c3c([C][C]([C]c13)[N][C])[c]n2;195.0946:[c]1[c][c]c2c3c([C][C]([C]c13)N([C])[C])[c]n2;207.0881:[c]1[c][c]c2c3c([C][C]([C]([C])c13)N([C])[C])[c]n2;209.108:[c]1[c][c]c2c3c([C][C]([C]([C])c13)N([C])[C])[c]n2;210.1116:[c]1[c][c]c2c3c([C][C]([C]([C])c13)N([C])[C])[c]n2;219.093:[c]1[c][c]c2c3c([C][C]4[C]([C]=[C][C]N4[C])c13)[c]n2;221.1088:[c]1[c][c]c2c3c([C][C]4[C]([C]=[C][C]N4[C])c13)[c]n2;222.1101:[c]1[c][c]c2c3c([C][C]4[C]([C]=[C][C]N4[C])c13)[c]n2;223.1236:[c]1[c][c]c2c3c([C][C]4[C]([C]=[C][C]N4[C])c13)[c]n2;237.1031:[c]1[c][c]c2c3c([C][C]C([C]=C([C])[C]=[N])(c13)[O])[c]n2;249.1031:[c]1[c][c]c2c3c([C][C]4C([C]=C([C][N]4)[C]=[N])(c13)[O])[c]n2;250.1071:[c]1[c][c]c2c3c([C][C]4C([C]=C([C][N]4)[C]=[N])(c13)[O])[c]n2;254.1272:[c]1[c][c]c2c3c([C][C](C([C]=[C][C]=[N])(c13)[O])[N][C])[c]n2;266.1297:[c]1[c][c]c2c3c([C][C]4C([C]=C([C]N4[C])[C]=[N])(c13)[O])[c]n2;267.1137:[c]1[c][c]c2c3c([C][C]4C([C]=C([C][N]4)C(=[N])[O])(c13)[O])[c]n2;268.117:[c]1[c][c]c2c3c([C][C]4C([C]=C([C][N]4)C(=[N])[O])(c13)[O])[c]n2;269.1205:[c]1[c][c]c2c3c([C][C]4C([C]=C([C][N]4)C(=[N])[O])(c13)[O])[c]n2 283.132076784 CNP0274203 C16H17N3O2 115.0549:[C9H6]+H+;130.0653:[C9H7N]+H+;154.0655:[C7H10N2O2]+;158.0618:[C10H7NO]+H+;181.0763:[C12H10N2-H]+;182.0843:[C12H10N2]+;183.0895:[C12H10N2]+H+;195.0946:[C13H12N2-H]+;207.0881:[C14H13N2-2H]+;209.108:[C14H13N2]+;210.1116:[C14H13N2]+H+;219.093:[C15H13N2-2H]+;221.1088:[C15H13N2]+;222.1101:[C15H13N2]+H+;223.1236:[C15H13N2+H]+H+;237.1031:[C15H11N2O+H]+H+;249.1031:[C15H12N3O-H]+;250.1071:[C15H12N3O]+;254.1272:[C15H13N3O+2H]+H+;266.1297:[C16H15N3O]+H+;267.1137:[C15H14N3O2-H]+;268.117:[C15H14N3O2]+;269.1205:[C15H14N3O2]+H+ UHFFFAOYSA MVQSONRXBDJXNB 975.431634826088 115.0549_44.5;130.0653_99.9;154.0655_78.1;158.0618_47.2;181.0763_172.6;182.0843_735.6;183.0895_90.8;195.0946_37.2;207.0881_109.0;209.108_109.0;210.1116_67.2;219.093_86.3;221.1088_472.3;222.1101_46.3;223.1236_127.1;237.1031_181.6;249.1031_744.7;250.1071_74.5;254.1272_61.8;266.1297_136.2;267.1137_999.0;268.117_109.0;269.1205_57.2 23 25 380 380_CNP0274203 0.008700075844006916 0.8598817939950045 InChI=1S/C16H17N3O2/c1-16(2)14-10(9-5-3-4-6-11(9)18-14)7-12-15(21)17-8-13(20)19(12)16/h3-6,12,18H,7-8H2,1-2H3,(H,17,21) 1878.0;696.0;696.0;1835.0;1201.0;1101.0;1001.0;1773.0;1325.0;1225.0;1278.0;1378.0;1772.0;2184.0;1070.0;970.0;1321.0;808.0;708.0;753.0;360.0;448.0;348.0;348.0 2 115.0549:[c]1[c][c]c([c][C][C])[c][c]1;130.0653:[c]1[c][c]c2c([C])[c]nc2[c]1;154.0655:C1([C]N=C([C]N1[C]([C])[C])[O])=O;158.0618:[c]1[c][c]c([c][C][C]C(=[N])[O])[c][c]1;181.0763:[c]1[c][c]c2c3[C][C][N][C]([C])c3nc2[c]1;182.0843:[c]1[c][c]c2c3[C][C][N][C]([C])c3nc2[c]1;183.0895:[c]1[c][c]c2c3[C][C][N][C]([C])c3nc2[c]1;195.0946:[c]1[C][C]2C(=N[C]C(N2[C]([C])c1[n])=O)[O];206.0851:[c]1[C][C]2C(=N[C]C(N2C([C])([C])c1[n])=O)[O];207.0881:[c]1[C][C]2C(=N[C]C(N2C([C])([C])c1[n])=O)[O];209.108:[c]1[c][c]c2c3[C][C]([C])[N]C([C])([C])c3nc2[c]1;210.1116:[c]1[c][c]c2c3[C][C]([C])[N]C([C])([C])c3nc2[c]1;219.093:c12[C][C]3C(=N[C]C(N3[C]([C])c1n[c][c]2)=O)[O];221.1088:[c]([c])n[c]C([C])([C])N1[C]([C])C(=N[C]C1=O)[O];222.1101:[c]1[c][c]c2c3[C][C]([C]=[N])[N]C([C])([C])c3nc2[c]1;223.1236:[c]1[c][c]c2c3[C][C]([C]=[N])[N]C([C])([C])c3nc2[c]1;237.1031:[c]1[c][c]c2c3[C][C]([C])N([C]=O)C([C])([C])c3nc2[c]1;249.1031:[c]1[c][c]c2c3[C][C]4[C]=N[C]C(N4[C]([C])c3nc2[c]1)=O;250.1071:[c]1[c][c]c2c3[C][C]4[C]=N[C]C(N4[C]([C])c3nc2[c]1)=O;254.1272:[c]1[c][c]c2c3[C][C](C(=N[C])[O])[N]C([C])([C])c3nc2[c]1;266.1297:[c]1[c][c]c2c3[C][C]4[C]=N[C]C(N4C([C])([C])c3nc2[c]1)=O;267.1137:[c]1[c][c]c2c3[C][C]4C(=N[C]C(N4[C]([C])c3nc2[c]1)=O)[O];268.117:[c]1[c][c]c2c3[C][C]4C(=N[C]C(N4[C]([C])c3nc2[c]1)=O)[O];269.1205:[c]1[c][c]c2c3[C][C]4C(=N[C]C(N4[C]([C])c3nc2[c]1)=O)[O] 283.132076784 CNP0192515 C16H17N3O2 115.0549:[C9H7]+;130.0653:[C9H7N]+H+;154.0655:[C7H10N2O2]+;158.0618:[C10H8NO]+;181.0763:[C12H11N2-2H]+;182.0843:[C12H11N2-H]+;183.0895:[C12H11N2]+;195.0946:[C9H10N3O2+2H]+H+;206.0851:[C10H13N3O2-H]+;207.0881:[C10H13N3O2]+;209.108:[C14H12N2]+H+;210.1116:[C14H12N2+H]+H+;219.093:[C11H10N3O2+2H]+H+;221.1088:[C11H14N3O2]+H+;222.1101:[C14H13N3-H]+;223.1236:[C14H13N3]+;237.1031:[C15H12N2O]+H+;249.1031:[C15H12N3O-H]+;250.1071:[C15H12N3O]+;254.1272:[C15H17N3O-H]+;266.1297:[C16H15N3O]+H+;267.1137:[C15H14N3O2-H]+;268.117:[C15H14N3O2]+;269.1205:[C15H14N3O2]+H+ UHFFFAOYSA MRUYFWDRTDTFGL 960.5756224815514 115.0549_44.5;130.0653_99.9;154.0655_78.1;158.0618_47.2;181.0763_172.6;182.0843_735.6;183.0895_90.8;195.0946_37.2;206.0851_508.6;207.0881_109.0;209.108_109.0;210.1116_67.2;219.093_86.3;221.1088_472.3;222.1101_46.3;223.1236_127.1;237.1031_181.6;249.1031_744.7;250.1071_74.5;254.1272_61.8;266.1297_136.2;267.1137_999.0;268.117_109.0;269.1205_57.2 24 25 380 380_CNP0192515 0.008605137605430638 0.8470357422411354 InChI=1S/C16H17N3O2/c17-14(16(20)19-10-12-4-3-7-21-12)8-11-9-18-15-6-2-1-5-13(11)15/h1-7,9,14,18H,8,10,17H2,(H,19,20) 1574.0;348.0;348.0;2038.0;2449.0;2449.0;765.0;2449.0;1325.0;1225.0;1325.0;1715.0;2448.0;2548.0;1815.0;1715.0;1585.0;665.0;765.0;1355.0;360.0;305.0;405.0;1226.0 2 115.0549:[c]1[c][c]c(c([C])[c])[c][c]1;130.0653:[c]1[c][c]c2c([C])[c]nc2[c]1;154.0655:[c]1[c][c]oc1[C]N=C([C][N])[O];158.0618:[c]1[c][c]c([c][C][C]([C][O])[N])[c][c]1;181.0763:[c]([C][C](C(=N[C][c]o[c])[O])[N])[c][n];182.0843:[c]([C][C](C(=N[C][c]o[c])[O])[N])[c][n];183.0895:[c]1[c][c]c2c([C][C]([C]=[N])[N])[c]nc2[c]1;195.0946:[c]([C][C](C(=N[C]c([c])o[c])[O])[N])[c][n];206.0851:[c]1[c][c]oc1[C]N=C([C]([C][c][c][n])[N])[O];207.0881:[c]1[c][c]oc1[C]N=C([C]([C][c][c][n])[N])[O];209.108:[c]1[c][c]oc1[C]N=C([C]([C][c][c][n])[N])[O];210.1116:[c]1[c][c]c2c([C][C]([C]=N[C][c])[N])[c]nc2[c]1;219.093:c1([C][C](C(=N[C]c([c])o[c])[O])[N])[c]n[c][c]1;221.1088:[c]([c])oc([c])[C]N=C([C]([C][c][c]n[c])[N])[O];222.1101:[c]1[c][c]c2c([C][C]([C]=N[C][c][c])[N])[c]nc2[c]1;223.1236:[c]1[c][c]c2c([C][C]([C]=N[C][c][c])[N])[c]nc2[c]1;237.1031:[c]1[c][c]c([c][C][C]([C]=N[C]c2[c][c][c]o2)[N])[c][c]1;249.1031:[c]1[c][c]c2c([C][C][C]=N[C]c3[c][c][c]o3)[c]nc2[c]1;250.1071:[c]1[c][c]c2c([C][C][C]=N[C]c3[c][c][c]o3)[c]nc2[c]1;254.1272:[c]1[c][c]c2c([C][C](C(=N[C][c][c][c])[O])[N])[c]nc2[c]1;266.1297:[c]1[c][c]c2c([C][C]([C]=N[C]c3[c][c][c]o3)[N])[c]nc2[c]1;267.1137:[c]1[c][c]c2c([C][C]C(=N[C]c3[c][c][c]o3)[O])[c]nc2[c]1;268.117:[c]1[c][c]c2c([C][C]C(=N[C]c3[c][c][c]o3)[O])[c]nc2[c]1;269.1205:[c]1[c][c]c(c([C][C](C(=N[C]c2[c][c][c]o2)[O])[N])[c])[c][c]1 283.132076784 CNP0353848 C16H17N3O2 115.0549:[C9H7]+;130.0653:[C9H8N]+;154.0655:[C7H9N2O2]+H+;158.0618:[C10H10NO-2H]+;181.0763:[C8H11N3O2]+;182.0843:[C8H11N3O2]+H+;183.0895:[C11H10N3-H]+;195.0946:[C9H12N3O2]+H+;206.0851:[C10H13N3O2-H]+;207.0881:[C10H13N3O2]+;209.108:[C10H13N3O2+H]+H+;210.1116:[C13H12N3]+;219.093:[C11H12N3O2]+H+;221.1088:[C11H13N3O2+H]+H+;222.1101:[C14H13N3-H]+;223.1236:[C14H13N3]+;237.1031:[C15H13N2O]+;249.1031:[C16H12N2O]+H+;250.1071:[C16H12N2O+H]+H+;254.1272:[C15H16N3O]+;266.1297:[C16H15N3O]+H+;267.1137:[C16H14N2O2]+H+;268.117:[C16H14N2O2+H]+H+;269.1205:[C16H16N2O2]+H+ UHFFFAOYSA FQLXKOCHDBPFLL 946.2252731125138 115.0549_44.5;130.0653_99.9;154.0655_78.1;158.0618_47.2;181.0763_172.6;182.0843_735.6;183.0895_90.8;195.0946_37.2;206.0851_508.6;207.0881_109.0;209.108_109.0;210.1116_67.2;219.093_86.3;221.1088_472.3;222.1101_46.3;223.1236_127.1;237.1031_181.6;249.1031_744.7;250.1071_74.5;254.1272_61.8;266.1297_136.2;267.1137_999.0;268.117_109.0;269.1205_57.2 24 25 380 380_CNP0353848 0.008581913270572311 0.8406888316501925 InChI=1S/C16H17N3O2/c17-15(20)13-8-4-5-9-14(13)19-16(21)18-11-10-12-6-2-1-3-7-12/h1-9H,10-11H2,(H2,17,20)(H2,18,19,21) 2037.0;665.0;1572.0;1572.0;1672.0;1584.0;1672.0;348.0;348.0;1584.0;1584.0;908.0;708.0;708.0;808.0;1784.0;1073.0;973.0;1684.0;360.0;713.0;613.0;613.0 2 115.0549:[c]([c]C(=[N])[O])[N][C][O];130.0653:[c]1[c][c][c]c([c]1)[C][C]N=[C];154.0655:[C]([C])N=C([N][c][c]C(=[N])[O])[O];181.0763:[c]([c])c([c]C(=[N])[O])[N]C(=N[C][C])[O];182.0843:[c]([c])c([c]C(=[N])[O])[N]C(=N[C][C])[O];183.0895:[c]1[c][c][c]c([c]1)[C][C]N=[C][N][c][c][c];195.0946:[c]([c])c(c([c])C(=[N])[O])[N]C(=N[C][C])[O];206.0851:[c]1[c][c]c(c([c]1)[N]C(=N[C][C])[O])C(=[N])[O];207.0881:[c]1[c][c]c(c([c]1)[N]C(=N[C][C])[O])C(=[N])[O];209.108:[c]1[c][c][c]c([c]1)[C][C]N=[C][N][c][c][c][c][c];210.1116:[c]1[c][c][c]c([c]1)[C][C]N=[C][N][c][c][c][c][c];219.093:[c]1[c][c][c]c([c]1)[C][C]N=[C][N]c2[c][c][c][c][c]2;221.1088:[c]1[c][c][c]c([c]1)[C][C]N=[C][N]c2[c][c][c][c][c]2;222.1101:[c]1[c][c][c]c([c]1)[C][C]N=[C][N]c2[c][c][c][c][c]2;223.1236:[c]1[c][c][c]c([c]1)[C][C]N=[C][N]c2[c][c][c][c][c]2;237.1031:[c]1[c][c]c(c([c]1)[N]C(=N[C][C]c([c][c])[c])[O])[C]=[N];249.1031:[c]1[c][c][c]c([c]1)[C][C]N=C([N]c2[c][c][c][c]c2[C])[O];250.1071:[c]1[c][c][c]c([c]1)[C][C]N=C([N]c2[c][c][c][c]c2[C])[O];254.1272:[c]1[c][c]c(c([c]1)[N]C(=N[C][C]c([c][c])[c][c])[O])[C]=[N];266.1297:[c]1[c][c][c]c([c]1)[C][C]N=C([N]c2[c][c][c][c]c2[C]=[N])[O];267.1137:[c]1[c][c][c]c([c]1)[C][C]N=C([N]c2[c][c][c][c]c2[C][O])[O];268.117:[c]1[c][c][c]c([c]1)[C][C]N=C([N]c2[c][c][c][c]c2[C][O])[O];269.1205:[c]1[c][c][c]c([c]1)[C][C]N=C([N]c2[c][c][c][c]c2[C][O])[O] 283.132076784 CNP0073675 C16H17N3O2 115.0549:[C4H4N2O2+2H]+H+;130.0653:[C9H7N]+H+;154.0655:[C6H8N3O2]+;181.0763:[C8H10N3O2]+H+;182.0843:[C8H10N3O2+H]+H+;183.0895:[C12H11N2]+;195.0946:[C9H11N3O2+H]+H+;206.0851:[C10H12N3O2]+;207.0881:[C10H12N3O2]+H+;209.108:[C14H13N2]+;210.1116:[C14H13N2]+H+;219.093:[C15H13N2-2H]+;221.1088:[C15H13N2]+;222.1101:[C15H13N2]+H+;223.1236:[C15H13N2+H]+H+;237.1031:[C14H13N3O-2H]+;249.1031:[C16H14N2O-H]+;250.1071:[C16H14N2O]+;254.1272:[C15H14N3O+H]+H+;266.1297:[C16H15N3O]+H+;267.1137:[C16H16N2O2-H]+;268.117:[C16H16N2O2]+;269.1205:[C16H16N2O2]+H+ UHFFFAOYSA XIGZHPDLIFXQBM 939.1351269618382 115.0549_44.5;130.0653_99.9;154.0655_78.1;181.0763_172.6;182.0843_735.6;183.0895_90.8;195.0946_37.2;206.0851_508.6;207.0881_109.0;209.108_109.0;210.1116_67.2;219.093_86.3;221.1088_472.3;222.1101_46.3;223.1236_127.1;237.1031_181.6;249.1031_744.7;250.1071_74.5;254.1272_61.8;266.1297_136.2;267.1137_999.0;268.117_109.0;269.1205_57.2 23 25 380 380_CNP0073675 0.008912080240531911 0.8177700566121155 InChI=1S/C16H17N3O2/c1-15(2)16(20,13-8-4-3-5-9-13)19(21)14(18-15)12-7-6-10-17-11-12/h3-11,18,20H,1-2H3 1366.0;796.0;1572.0;1478.0;1572.0;1672.0;1772.0;1672.0;348.0;348.0;1224.0;2648.0;1366.0;808.0;708.0;1055.0;360.0;448.0;348.0;348.0 2 115.0549:C([C])([C])([C](N=O)[O])[N];130.0653:C1([C])([C])[C](N(=[C][N]1)=O)[O];154.0655:[c]([c])C=1[N]C([C])([C])[C](N1=O)[O];158.0618:[c]1[c][c][c]c([c]1)[C]([C]([C])[C])N=O;181.0763:[c]([c]n[c])C=1[N]C([C])([C])[C](N1=O)[O];182.0843:[c]([c]n[c])C=1[N]C([C])([C])[C](N1=O)[O];183.0895:[c]([c]n[c])C=1[N]C([C])([C])[C](N1=O)[O];195.0946:c([c])([c]n[c])C=1[N]C([C])([C])[C](N1=O)[O];206.0851:[c]1[c][c]n[c]c1C=2[N]C([C])([C])[C](N2=O)[O];207.0881:[c]1[c][c]n[c]c1C=2[N]C([C])([C])[C](N2=O)[O];219.093:[c]1[c][c]n[c]c1C=2[N]C([C])([C])C([c])(N2=O)[O];221.1088:[c]([c]n[c])C=1[N]C([C])([C])C(c([c])[c])(N1=O)[O];237.1031:[c]1[c][c][c]c([c]1)[C]([C]([C])[N][C]c2[c][c][c]n[c]2)[O];249.1031:[c]1[c][c][c]c([c]1)[C]2[C]([C])[N]C(c3[c][c][c]n[c]3)=N2=O;250.1071:[c]1[c][c][c]c([c]1)[C]2[C]([C])[N]C(c3[c][c][c]n[c]3)=N2=O;254.1272:[c]1[c][c][c]c([c]1)C2([C]([C])[N]C(c3[c][c][c]n[c]3)=N2)[O];266.1297:[c]1[c][c][c]c([c]1)[C]2C([C])([C])[N]C(c3[c][c][c]n[c]3)=N2=O;267.1137:[c]1[c][c][c]c([c]1)C2([C]([C])[N]C(c3[c][c][c]n[c]3)=N2=O)[O];268.117:[c]1[c][c][c]c([c]1)C2([C]([C])[N]C(c3[c][c][c]n[c]3)=N2=O)[O];269.1205:[c]1[c][c][c]c([c]1)C2([C]([C])[N]C(c3[c][c][c]n[c]3)=N2=O)[O] 283.132076784 CNP0362771 C16H17N3O2 115.0549:[C4H8N2O2-H]+;130.0653:[C5H8N2O2+H]+H+;154.0655:[C7H9N2O2]+H+;158.0618:[C10H10NO-2H]+;181.0763:[C8H10N3O2]+H+;182.0843:[C8H10N3O2+H]+H+;183.0895:[C8H10N3O2+2H]+H+;195.0946:[C9H11N3O2+H]+H+;206.0851:[C10H12N3O2]+;207.0881:[C10H12N3O2]+H+;219.093:[C11H12N3O2]+H+;221.1088:[C11H12N3O2+2H]+H+;237.1031:[C15H14N2O-H]+;249.1031:[C15H12N3O-H]+;250.1071:[C15H12N3O]+;254.1272:[C15H14N3O+H]+H+;266.1297:[C16H15N3O]+H+;267.1137:[C15H14N3O2-H]+;268.117:[C15H14N3O2]+;269.1205:[C15H14N3O2]+H+ UHFFFAOYSA RKGJTVCSPDBIRY 913.5325188447006 115.0549_44.5;130.0653_99.9;154.0655_78.1;158.0618_47.2;181.0763_172.6;182.0843_735.6;183.0895_90.8;195.0946_37.2;206.0851_508.6;207.0881_109.0;219.093_86.3;221.1088_472.3;237.1031_181.6;249.1031_744.7;250.1071_74.5;254.1272_61.8;266.1297_136.2;267.1137_999.0;268.117_109.0;269.1205_57.2 20 25 380 380_CNP0362771 0.008468967684182099 0.816346908826585 InChI=1S/C13H21N3O2S/c17-10-1-6-16(7-10)8-12-15-11(9-19-12)13(18)2-4-14-5-3-13/h9-10,14,17-18H,1-8H2 1882.0;1982.0;1044.0;1186.0;765.0;865.0;1070.0;1013.0;1013.0;1113.0;1213.0;1156.0;1013.0;1013.0;1113.0;1013.0;970.0;1013.0;696.0;360.0;710.0;610.0;610.0 2 115.0549:[C]([C])N([C])[C][c]s;130.0653:[C]([C])N([C])[C]c([n])s;154.0655:[C]([C])N([C])[C]c1n[c][c]s1;158.0618:[C]1[C][C]([C]N1[C]c([n])s)[O];181.0763:[C]1[C][C]([C][C][N]1)c2[c]sc([C])n2;182.0843:[C]1[C][C]([C][C][N]1)c2[c]sc([C])n2;195.0946:[C]1[C][C]([C][C][N]1)c2[c]sc([C][N])n2;206.0851:[C]1[C][C]([C][C][N]1)c2[c]sc([C][N][C])n2;207.0881:[C]1[C][C]([C][C][N]1)c2[c]sc([C][N][C])n2;209.108:[C]1[C][C]([C][C][N]1)c2[c]sc([C][N][C])n2;210.1116:[C]1[C][C]([C][C][N]1)c2[c]sc([C][N][C])n2;219.093:[C]1[C][C]([C][C][N]1)c2[c]sc([C]N([C])[C])n2;221.1088:[C]1[C][C]([C][C][N]1)c2[c]sc([C][N][C][C])n2;222.1101:[C]1[C][C]([C][C][N]1)c2[c]sc([C][N][C][C])n2;223.1236:[C]1[C][C]([C][C][N]1)c2[c]sc([C][N][C][C])n2;237.1031:[C]1[C]C([C][C][N]1)(c2[c]sc([C][N][C][C])n2)[O];249.1031:[C][C]C([C][C])(c1[c]sc([C]N2[C][C][C][C]2)n1)[O];250.1071:[C]([C]C([C])(c1[c]sc([C]N2[C][C][C][C]2)n1)[O])[N];254.1272:[C]1[C]C([C][C][N]1)(c2[c]sc([C]N([C][C])[C])n2)[O];266.1297:[C]1[C]C([C][C][N]1)(c2[c]sc([C]N3[C][C][C][C]3)n2)[O];267.1137:[C][C]C([C][C])(c1[c]sc([C]N2[C][C][C]([C]2)[O])n1)[O];268.117:[C][C]C([C][C])(c1[c]sc([C]N2[C][C][C]([C]2)[O])n1)[O];269.1205:[C][C]C([C][C])(c1[c]sc([C]N2[C][C][C]([C]2)[O])n1)[O] 283.135447912 CNP0007640 C13H21N3O2S 115.0549:[C5H8NS]+H+;130.0653:[C5H8N2S+H]+H+;154.0655:[C7H9N2S]+H+;158.0618:[C6H10N2OS]+;181.0763:[C9H11N2S+H]+H+;182.0843:[C9H11N2S+2H]+H+;195.0946:[C9H11N3S+H]+H+;206.0851:[C10H12N3S]+;207.0881:[C10H13N3S]+;209.108:[C10H13N3S+H]+H+;210.1116:[C10H13N3S+2H]+H+;219.093:[C11H14N3S-H]+;221.1088:[C11H15N3S]+;222.1101:[C11H15N3S]+H+;223.1236:[C11H15N3S+H]+H+;237.1031:[C11H15N3OS]+;249.1031:[C13H16N2OS]+H+;250.1071:[C12H16N3OS]+;254.1272:[C12H19N3OS]+H+;266.1297:[C13H19N3OS]+H+;267.1137:[C13H20N2O2S-H]+;268.117:[C13H20N2O2S]+;269.1205:[C13H20N2O2S]+H+ UHFFFAOYSA HKRDPRBIEVSRIY 911.942717688872 115.0549_44.5;130.0653_99.9;154.0655_78.1;158.0618_47.2;181.0763_172.6;182.0843_735.6;195.0946_37.2;206.0851_508.6;207.0881_109.0;209.108_109.0;210.1116_67.2;219.093_86.3;221.1088_472.3;222.1101_46.3;223.1236_127.1;237.1031_181.6;249.1031_744.7;250.1071_74.5;254.1272_61.8;266.1297_136.2;267.1137_999.0;268.117_109.0;269.1205_57.2 23 25 380 380_CNP0007640 0.008383615946534528 0.8127510841657448 InChI=1S/C13H21N3O2S/c17-13(1-3-14-4-2-13)11-10-19-12(15-11)9-16-5-7-18-8-6-16/h10,14,17H,1-9H2 1990.0;2090.0;1056.0;1186.0;765.0;865.0;1070.0;1113.0;1013.0;1113.0;1213.0;1125.0;1025.0;1056.0;1156.0;1013.0;970.0;1013.0;708.0;360.0;710.0;610.0;610.0 2 115.0549:[C][C][N][C][c]s[c];130.0653:[C][C][N][C]c([n])s[c];154.0655:[C][C]N([C])[C]c1n[c][c]s1;158.0618:[C]1[C]N([C][C]O1)[C]c([n])s;181.0763:[C]1[C][C]([C][C][N]1)c2[c]sc([C])n2;182.0843:[C]1[C][C]([C][C][N]1)c2[c]sc([C])n2;195.0946:[C]1[C][C]([C][C][N]1)c2[c]sc([C][N])n2;206.0851:[C]1[C][C]([C][C][N]1)c2[c]sc([C][N][C])n2;207.0881:[C]1[C][C]([C][C][N]1)c2[c]sc([C][N][C])n2;209.108:[C]1[C][C]([C][C][N]1)c2[c]sc([C][N][C])n2;210.1116:[C]1[C][C]([C][C][N]1)c2[c]sc([C][N][C])n2;219.093:[C]1[C][C]([C][C][N]1)c2[c]sc([C][N][C][C])n2;221.1088:[C]1[C][C]([C][C][N]1)c2[c]sc([C][N][C][C])n2;222.1101:[C]1[C][C]([C][C][N]1)c2[c]sc([C]N([C])[C])n2;223.1236:[C]1[C][C]([C][C][N]1)c2[c]sc([C]N([C])[C])n2;237.1031:[C]([C][C]c1[c]sc([C]N2[C][C]O[C][C]2)n1)[N];249.1031:[C][C][C]([C][C])c1[c]sc([C]N2[C][C]O[C][C]2)n1;250.1071:[C]([C][C]([C])c1[c]sc([C]N2[C][C]O[C][C]2)n1)[N];254.1272:[C]1[C]C([C][C][N]1)(c2[c]sc([C]N([C])[C][C])n2)[O];266.1297:[C]1[C][C]([C][C][N]1)c2[c]sc([C]N3[C][C]O[C][C]3)n2;267.1137:[C][C]C([C][C])(c1[c]sc([C]N2[C][C]O[C][C]2)n1)[O];268.117:[C][C]C([C][C])(c1[c]sc([C]N2[C][C]O[C][C]2)n1)[O];269.1205:[C][C]C([C][C])(c1[c]sc([C]N2[C][C]O[C][C]2)n1)[O] 283.135447912 CNP0007708 C13H21N3O2S 115.0549:[C5H7NS+H]+H+;130.0653:[C5H7N2S+2H]+H+;154.0655:[C7H9N2S]+H+;158.0618:[C6H10N2OS]+;181.0763:[C9H11N2S+H]+H+;182.0843:[C9H11N2S+2H]+H+;195.0946:[C9H11N3S+H]+H+;206.0851:[C10H13N3S-H]+;207.0881:[C10H13N3S]+;209.108:[C10H13N3S+H]+H+;210.1116:[C10H13N3S+2H]+H+;219.093:[C11H14N3S-H]+;221.1088:[C11H14N3S]+H+;222.1101:[C11H15N3S]+H+;223.1236:[C11H15N3S+H]+H+;237.1031:[C11H14N3OS]+H+;249.1031:[C13H16N2OS]+H+;250.1071:[C12H16N3OS]+;254.1272:[C12H19N3OS]+H+;266.1297:[C13H19N3OS]+H+;267.1137:[C13H20N2O2S-H]+;268.117:[C13H20N2O2S]+;269.1205:[C13H20N2O2S]+H+ UHFFFAOYSA GTGFLDHLYTWJDI 907.9258149749844 115.0549_44.5;130.0653_99.9;154.0655_78.1;158.0618_47.2;181.0763_172.6;182.0843_735.6;195.0946_37.2;206.0851_508.6;207.0881_109.0;209.108_109.0;210.1116_67.2;219.093_86.3;221.1088_472.3;222.1101_46.3;223.1236_127.1;237.1031_181.6;249.1031_744.7;250.1071_74.5;254.1272_61.8;266.1297_136.2;267.1137_999.0;268.117_109.0;269.1205_57.2 23 25 380 380_CNP0007708 0.008423206470004382 0.8074103994714168 InChI=1S/C18H20O3/c1-10-4-3-5-12-13-6-7-18(21)9-17(13,8-11(18)2)15(14(10)12)16(19)20/h3-5,13,15,21H,2,6-9H2,1H3,(H,19,20)/p-1 1392.0;2120.0;1408.0;1508.0;796.0;1920.0;1244.0;1144.0;1324.0;2020.0;896.0;796.0;1056.0;808.0;708.0;808.0;360.0;448.0;348.0;348.0 2 154.0655:[C]1[C][C][C]([C][C]1[O])[C]C(=O)[O-];158.0618:[C]1[C][C]([c][c])[C]2[C]C(=[C])C1([C]2)[O];181.0763:[C]1[C][C]C2([C][C]C1([C]2)[O])[C]C(=O)[O-];182.0843:[C]1[C][C]C2([C][C]C1([C]2)[O])[C]C(=O)[O-];195.0946:[C]1[C][C]C2([C]C(=[C])C1([C]2)[O])[C]C(=O)[O-];206.0851:[c]([C])[c][C](C(=O)[O-])[C]1[C]C(=[C])C([C])([C]1)[O];209.108:[c]1[c][c]c([C]2[C][C]C3([C][C]2[C]C3=[C])[O])[c][c]1;210.1116:[c]1[c][c]c([C]2[C][C]C3([C][C]2[C]C3=[C])[O])[c][c]1;219.093:[C]1[C][C]2[c][c][C](C(=O)[O-])C32[C]C(=[C])C1([C]3)[O];221.1088:[C]([C])C1([C][C]([C]C1=[C])[C]([c][c][C])C(=O)[O-])[O];222.1101:[c]1[c][c]c2[C]3[C][C]C4([C]C3([C]C4=[C])[C]c2[c]1)[O];223.1236:[c]1[c][c]c2[C]3[C][C]C4([C]C3([C]C4=[C])[C]c2[c]1)[O];237.1031:[c]1[c][c]c2[C]C3([C]C(=[C])[C][C]3)[C](c2c1[C])C(=O)[O-];249.1031:[c]1[c][c]c2[C]3[C][C][C]4[C]C3([C]C4=[C])[C](c2[c]1)C(=O)[O-];250.1071:[c]1[c][c]c2[C]3[C][C][C]4[C]C3([C]C4=[C])[C](c2[c]1)C(=O)[O-];254.1272:[c]1[c][c]c2[C]3[C][C]C4([C]C3([C]C4=[C])[C](c2[c]1)[C]=O)[O];266.1297:[c]1[c][c]c2[C]3[C][C][C]4[C]C3([C]C4=[C])[C](c2c1[C])C(=O)[O-];267.1137:[c]1[c][c]c2[C]3[C][C]C4([C]C3([C]C4=[C])[C](c2[c]1)C(=O)[O-])[O];268.117:[c]1[c][c]c2[C]3[C][C]C4([C]C3([C]C4=[C])[C](c2[c]1)C(=O)[O-])[O];269.1205:[c]1[c][c]c2[C]3[C][C]C4([C]C3([C]C4=[C])[C](c2[c]1)C(=O)[O-])[O] 283.13396804791006 CNP0086001 C18H19O3- 154.0655:[C8H9O3]+H+;158.0618:[C11H12O-2H]+;181.0763:[C10H11O3+H]+H+;182.0843:[C10H11O3+2H]+H+;195.0946:[C11H13O3+H]+H+;206.0851:[C12H13O3]+H+;209.108:[C15H15O-2H]+;210.1116:[C15H15O-H]+;219.093:[C13H13O3+H]+H+;221.1088:[C13H15O3+H]+H+;222.1101:[C16H16O-2H]+;223.1236:[C16H16O-H]+;237.1031:[C16H13O2]+;249.1031:[C17H14O2-H]+;250.1071:[C17H14O2]+;254.1272:[C17H16O2+H]+H+;266.1297:[C18H17O2]+H+;267.1137:[C17H16O3-H]+;268.117:[C17H16O3]+;269.1205:[C17H16O3]+H+ UHFFFAOYSA IFYWTLQMNWNCFH 901.9597257281156 154.0655_78.1;158.0618_47.2;181.0763_172.6;182.0843_735.6;195.0946_37.2;206.0851_508.6;209.108_109.0;210.1116_67.2;219.093_86.3;221.1088_472.3;222.1101_46.3;223.1236_127.1;237.1031_181.6;249.1031_744.7;250.1071_74.5;254.1272_61.8;266.1297_136.2;267.1137_999.0;268.117_109.0;269.1205_57.2 20 25 380 380_CNP0086001 0.008467042501234204 0.7975854171562133 InChI=1S/C13H21N3O2S/c17-11(14-8-5-6-8)4-2-1-3-10-12-9(7-19-10)15-13(18)16-12/h8-10,12H,1-7H2,(H,14,17)(H2,15,16,18) 958.0;1058.0;708.0;348.0;708.0;708.0;808.0;1025.0;1516.0;949.0;849.0;1170.0;970.0;970.0;1070.0;1056.0;970.0;970.0;918.0;360.0;710.0;610.0;610.0 2 115.0549:[C]1[C]S[C]([C])[C]1[N];130.0653:[C]([C])[C]1[C]([C][C]S1)[N];154.0655:[C]([C])[C]1[C]2[C]([C]S1)N=[C][N]2;158.0618:[C]12[C]S[C]([C])[C]1[N]C(=N2)[O];181.0763:[C]([C][C][C]1[C]2[C]([C]S1)N=[C][N]2)[C];182.0843:[C]([C][C][C]1[C]2[C]([C]S1)N=[C][N]2)[C];183.0895:[C]([C][C][C]1[C]2[C]([C]S1)N=[C][N]2)[C];195.0946:[C]([C][C][C][C]1[C]N=C([N]1)[O])[C]C(=[N])[O];207.0881:[C]([C][C][C][C]1[C]N=C([N]1)[O])[C]C(=N[C])[O];209.108:[C]([C][C][C][C]1[C]([C])N=C([N]1)[O])[C]C(=[N])[O];210.1116:[C]([C][C][C][C]1[C]([C])N=C([N]1)[O])[C]C(=[N])[O];219.093:[C]([C][C][C]1[C]([C][C]S1)[N])[C][C]=N[C]2[C][C]2;221.1088:[C]([C][C][C]1[C]([C][C]S1)[N])[C][C]=N[C]2[C][C]2;222.1101:[C]([C][C][C]1[C]([C][C]S1)[N])[C][C]=N[C]2[C][C]2;223.1236:[C]([C][C][C]1[C]([C][C]S1)[N])[C][C]=N[C]2[C][C]2;237.1031:[C]([C][C][C]1[C]2[C]([C]S1)N=C([N]2)[O])[C][C]=N[C];249.1031:[C]([C][C][C]1[C][C]([C]S1)N=[C][O])[C][C]=N[C]2[C][C]2;250.1071:[C]([C][C][C]1[C][C]([C]S1)N=[C][O])[C][C]=N[C]2[C][C]2;254.1272:[C]([C][C][C]1[C]([C]([C]S1)[N])[N])[C]C(=N[C]2[C][C]2)[O];266.1297:[C]([C][C][C]1[C]2[C]([C]S1)N=C([N]2)[O])[C][C]=N[C]3[C][C]3;267.1137:[C]([C][C][C]1[C][C]([C]S1)N=[C][O])[C]C(=N[C]2[C][C]2)[O];268.117:[C]([C][C][C]1[C][C]([C]S1)N=[C][O])[C]C(=N[C]2[C][C]2)[O];269.1205:[C]([C][C][C]1[C][C]([C]S1)N=[C][O])[C]C(=N[C]2[C][C]2)[O] 283.135447912 CNP0358049 C13H21N3O2S 115.0549:[C5H8NS]+H+;130.0653:[C6H10NS+H]+H+;154.0655:[C7H9N2S]+H+;158.0618:[C6H9N2OS]+H+;181.0763:[C9H13N2S]+;182.0843:[C9H13N2S]+H+;183.0895:[C9H13N2S+H]+H+;195.0946:[C9H14N3O2-H]+;207.0881:[C10H15N3O2-2H]+;209.108:[C10H16N3O2-H]+;210.1116:[C10H16N3O2]+;219.093:[C12H17N2S-2H]+;221.1088:[C12H17N2S]+;222.1101:[C12H17N2S]+H+;223.1236:[C12H17N2S+H]+H+;237.1031:[C11H15N3OS]+;249.1031:[C13H17N2OS]+;250.1071:[C13H17N2OS]+H+;254.1272:[C12H20N3OS]+;266.1297:[C13H19N3OS]+H+;267.1137:[C13H20N2O2S-H]+;268.117:[C13H20N2O2S]+;269.1205:[C13H20N2O2S]+H+ UHFFFAOYSA CYIFCKYWNRMSCG 890.9842188977527 115.0549_44.5;130.0653_99.9;154.0655_78.1;158.0618_47.2;181.0763_172.6;182.0843_735.6;183.0895_90.8;195.0946_37.2;207.0881_109.0;209.108_109.0;210.1116_67.2;219.093_86.3;221.1088_472.3;222.1101_46.3;223.1236_127.1;237.1031_181.6;249.1031_744.7;250.1071_74.5;254.1272_61.8;266.1297_136.2;267.1137_999.0;268.117_109.0;269.1205_57.2 23 25 380 380_CNP0358049 0.008263594666949313 0.7914587232479865 InChI=1S/C16H17N3O2/c1-16-7-10(13(14(20)17-16)15(21)18-16)11-8-19(2)12-6-4-3-5-9(11)12/h3-6,8,10,13H,7H2,1-2H3,(H,17,20)(H,18,21) 1756.0;348.0;348.0;1730.0;1325.0;1225.0;1325.0;1729.0;1113.0;1013.0;1013.0;1466.0;765.0;665.0;961.0;360.0;405.0;305.0;305.0 2 115.0549:[C]([C])(N=[C][O])N=[C][O];130.0653:[c]1[c][c]c2[c][c]n([C])c2[c]1;154.0655:[C]1[C]C2([C])N=C([C]1C(=N2)[O])[O];195.0946:[C]1([C]C2([C])N=C([C]1C(=N2)[O])[O])[c][c][n];206.0851:[C]1([C]C2([C])N=C([C]1C(=N2)[O])[O])[c][c]n[C];207.0881:[C]1([C]C2([C])N=C([C]1C(=N2)[O])[O])[c][c]n[C];209.108:[C]1([C]C2([C])N=C([C]1C(=N2)[O])[O])[c][c]n[C];219.093:[C]1([C]C2([C])N=C([C]1C(=N2)[O])[O])c3[c]n[c][c]3;221.1088:[c]1[c][c]c2c([c]n([C])c2[c]1)[C]3[C][C]([C])N=[C][C]3;222.1101:[c]1[c][c]c2c([c]n([C])c2[c]1)[C]3[C][C]([C])N=[C][C]3;223.1236:[c]1[c][c]c2c([c]n([C])c2[c]1)[C]3[C][C]([C])N=[C][C]3;237.1031:[c]1[c][c]c2c([c]nc2[c]1)[C]3[C]C([C])([N])N=C([C]3)[O];249.1031:[c]1[c][c]c2c([c]nc2[c]1)[C]3[C]C4([C])N=[C][C]3C(=N4)[O];250.1071:[c]1[c][c]c2c([c]nc2[c]1)[C]3[C]C4([C])N=[C][C]3C(=N4)[O];254.1272:[c]1[c][c]c2c([c]n([C])c2[c]1)[C]3[C]C([C])([N])N=C([C]3)[O];266.1297:[c]1[c][c]c2c([c]n([C])c2[c]1)[C]3[C]C4([C])N=[C][C]3C(=N4)[O];267.1137:[c]1[c][c]c2c([c]nc2[c]1)[C]3[C]C4([C])N=C([C]3C(=N4)[O])[O];268.117:[c]1[c][c]c2c([c]nc2[c]1)[C]3[C]C4([C])N=C([C]3C(=N4)[O])[O];269.1205:[c]1[c][c]c2c([c]nc2[c]1)[C]3[C]C4([C])N=C([C]3C(=N4)[O])[O] 283.132076784 CNP0407948 C16H17N3O2 115.0549:[C4H5N2O2+H]+H+;130.0653:[C9H8N]+;154.0655:[C7H9N2O2]+H+;195.0946:[C9H10N3O2+2H]+H+;206.0851:[C10H13N3O2-H]+;207.0881:[C10H13N3O2]+;209.108:[C10H13N3O2+H]+H+;219.093:[C11H10N3O2+2H]+H+;221.1088:[C15H14N2-H]+;222.1101:[C15H14N2]+;223.1236:[C15H14N2]+H+;237.1031:[C14H13N3O-2H]+;249.1031:[C15H12N3O-H]+;250.1071:[C15H12N3O]+;254.1272:[C15H16N3O]+;266.1297:[C16H15N3O]+H+;267.1137:[C15H14N3O2-H]+;268.117:[C15H14N3O2]+;269.1205:[C15H14N3O2]+H+ UHFFFAOYSA FAKHJZZOEGKTBK 884.140077231133 115.0549_44.5;130.0653_99.9;154.0655_78.1;195.0946_37.2;206.0851_508.6;207.0881_109.0;209.108_109.0;219.093_86.3;221.1088_472.3;222.1101_46.3;223.1236_127.1;237.1031_181.6;249.1031_744.7;250.1071_74.5;254.1272_61.8;266.1297_136.2;267.1137_999.0;268.117_109.0;269.1205_57.2 19 25 380 380_CNP0407948 0.008372049772428036 0.7063296198182288 InChI=1S/C16H17N3O2/c1-18-15(20)8-14(16(18)21)19-7-6-11-10-4-2-3-5-12(10)17-13(11)9-19/h2-5,14,17H,6-9H2,1H3 1506.0;653.0;653.0;2122.0;1592.0;796.0;1496.0;1325.0;1225.0;1325.0;1396.0;1729.0;2184.0;1596.0;1453.0;1248.0;753.0;843.0;405.0;305.0;305.0 2 115.0549:C([C][N])(N([C])[C]=O)=O;130.0653:[c]1[c][c]c2[c]c([C])nc2[c]1;154.0655:[C]([C])[N][C]1[C]C(N([C])C1=O)=O;181.0763:[c]1[c][c]c(c2[C][C]N([C][c]2)[C][C])[c][c]1;182.0843:[c]1[c][c]c2[c]c([C]N([C])[C][C])nc2[c]1;183.0895:[c]1[c][c]c2c3[C][C]N([C]c3nc2[c]1)[C];195.0946:[c]1[c][c]c2c3[C][C]N([C]c3nc2[c]1)[C][C];206.0851:[C]1[C][c]c([C]N1[C]2[C]C(N([C])C2=O)=O)[n];207.0881:[C]1[C][c]c([C]N1[C]2[C]C(N([C])C2=O)=O)[n];209.108:[C]1[C][c]c([C]N1[C]2[C]C(N([C])C2=O)=O)[n];210.1116:[c]1[c][c]c2c3[C][C]N([C]c3nc2[c]1)[C]([C])[C];219.093:[C]1[C]c2[c][c]nc2[C]N1[C]3[C]C([N]C3=O)=O;221.1088:[C]([C])N([C][c]n[c][c])[C]1[C]C(N([C])C1=O)=O;223.1236:[c]1[c][c]c2c3[C][C]N([C]c3nc2[c]1)[C][C][N][C];237.1031:[c]1[c][c]c2c3[C][C]N([C]c3nc2[c]1)[C]([C][C])[C]=O;250.1071:[c]1[c][c]c2c3[C][C]N([C]c3nc2[c]1)[C]4[C][C][N]C4=O;254.1272:[c]1[c][c]c2c3[C][C]N([C]c3nc2[c]1)[C]([C])C([N][C])=O;266.1297:[c]1[c][c]c2c3[C][C]N([C]c3nc2[c]1)[C]4[C][C]N([C])C4=O;267.1137:[c]1[c][c]c2c3[C][C]N([C]c3nc2[c]1)[C]4[C]C([N]C4=O)=O;268.117:[c]1[c][c]c2c3[C][C]N([C]c3nc2[c]1)[C]4[C]C([N]C4=O)=O;269.1205:[c]1[c][c]c2c3[C][C]N([C]c3nc2[c]1)[C]4[C]C([N]C4=O)=O 283.132076784 CNP0400343 C16H17N3O2 115.0549:[C4H4N2O2+2H]+H+;130.0653:[C9H7N]+H+;154.0655:[C7H10N2O2]+;181.0763:[C13H13N-2H]+;182.0843:[C12H12N2-2H]+;183.0895:[C12H12N2-H]+;195.0946:[C13H12N2-H]+;206.0851:[C10H13N3O2-H]+;207.0881:[C10H13N3O2]+;209.108:[C10H13N3O2+H]+H+;210.1116:[C14H14N2]+;219.093:[C11H10N3O2+2H]+H+;221.1088:[C11H14N3O2]+H+;223.1236:[C14H15N3-2H]+;237.1031:[C15H14N2O-H]+;250.1071:[C15H14N3O-2H]+;254.1272:[C15H17N3O-H]+;266.1297:[C16H17N3O-H]+;267.1137:[C15H14N3O2-H]+;268.117:[C15H14N3O2]+;269.1205:[C15H14N3O2]+H+ UHFFFAOYSA DOJKHRZYMYCTBG 789.0421904176219 115.0549_44.5;130.0653_99.9;154.0655_78.1;181.0763_172.6;182.0843_735.6;183.0895_90.8;195.0946_37.2;206.0851_508.6;207.0881_109.0;209.108_109.0;210.1116_67.2;219.093_86.3;221.1088_472.3;223.1236_127.1;237.1031_181.6;250.1071_74.5;254.1272_61.8;266.1297_136.2;267.1137_999.0;268.117_109.0;269.1205_57.2 21 25 380 380_CNP0400343 0.007865883971019743 0.7063025876743136 InChI=1S/C16H17N3O2/c1-16-14-11(10-5-3-4-6-12(10)17-14)7-8-19(16)13(20)9-18(2)15(16)21/h3-6,17H,7-9H2,1-2H3 1670.0;696.0;696.0;1834.0;2185.0;2185.0;753.0;1453.0;1325.0;1225.0;1325.0;1396.0;1729.0;2184.0;1553.0;1453.0;1248.0;753.0;843.0;405.0;305.0;305.0 2 115.0549:C([C]N([C])[C]=O)([N])=O;130.0653:[c]1[c][c]c2c([C])[c]nc2[c]1;154.0655:C1([C]N([C])C([C]([C])N1[C])=O)=O;158.0618:[c]1[c][c][c]c([c]1)n[c][C]([C])[C]=O;181.0763:C1([C]N([C])C(C([C])([c][n])N1[C])=O)=O;182.0843:C1([C]N([C])C(C([C])([c][n])N1[C])=O)=O;183.0895:[c]1[c][c]c2c3[C][C][N][C]([C])c3nc2[c]1;195.0946:[c]1[c][c]c2c3[C][C][N]C([C])(c3nc2[c]1)[C];206.0851:[C]1[C][c]c(C2([C])C(N([C])[C]C(N12)=O)=O)[n];207.0881:[C]1[C][c]c(C2([C])C(N([C])[C]C(N12)=O)=O)[n];209.108:[C]1[C][c]c(C2([C])C(N([C])[C]C(N12)=O)=O)[n];210.1116:[c]1[c][c]c2c3[C][C]N([C][C])[C]([C])c3nc2[c]1;219.093:[C]1[C]c2[c][c]nc2C3([C])C([N][C]C(N13)=O)=O;221.1088:[C]([C])N1C([C]N([C])C(C1([C])[c]n[c][c])=O)=O;223.1236:[c]1[c][c]c2c3[C][C][N]C([C])(c3nc2[c]1)[C][N][C];237.1031:[c]1[c][c]c2c3[C][C]N([C][C])C([C])(c3nc2[c]1)[C]=O;250.1071:[c]1[c][c]c2c3[C][C]N4[C][C][N]C(C4([C])c3nc2[c]1)=O;254.1272:[c]1[c][c]c2c3[C][C][N]C([C])(c3nc2[c]1)C(N([C])[C])=O;266.1297:[c]1[c][c]c2c3[C][C]N4[C][C]N([C])C(C4([C])c3nc2[c]1)=O;267.1137:[c]1[c][c]c2c3[C][C]N4C([C][N]C(C4([C])c3nc2[c]1)=O)=O;268.117:[c]1[c][c]c2c3[C][C]N4C([C][N]C(C4([C])c3nc2[c]1)=O)=O;269.1205:[c]1[c][c]c2c3[C][C]N4C([C][N]C(C4([C])c3nc2[c]1)=O)=O 283.132076784 CNP0271524 C16H17N3O2 115.0549:[C4H5N2O2+H]+H+;130.0653:[C9H7N]+H+;154.0655:[C7H10N2O2]+;158.0618:[C10H8NO]+;181.0763:[C8H11N3O2]+;182.0843:[C8H11N3O2]+H+;183.0895:[C12H12N2-H]+;195.0946:[C13H12N2-H]+;206.0851:[C10H13N3O2-H]+;207.0881:[C10H13N3O2]+;209.108:[C10H13N3O2+H]+H+;210.1116:[C14H14N2]+;219.093:[C11H10N3O2+2H]+H+;221.1088:[C11H14N3O2]+H+;223.1236:[C14H15N3-2H]+;237.1031:[C15H14N2O-H]+;250.1071:[C15H14N3O-2H]+;254.1272:[C15H17N3O-H]+;266.1297:[C16H17N3O-H]+;267.1137:[C15H14N3O2-H]+;268.117:[C15H14N3O2]+;269.1205:[C15H14N3O2]+H+ UHFFFAOYSA VKYQRQFMTHGVRI 789.0119927571415 115.0549_44.5;130.0653_99.9;154.0655_78.1;158.0618_47.2;181.0763_172.6;182.0843_735.6;183.0895_90.8;195.0946_37.2;206.0851_508.6;207.0881_109.0;209.108_109.0;210.1116_67.2;219.093_86.3;221.1088_472.3;223.1236_127.1;237.1031_181.6;250.1071_74.5;254.1272_61.8;266.1297_136.2;267.1137_999.0;268.117_109.0;269.1205_57.2 22 25 380 380_CNP0271524 0.007853494196651769 0.7063010444134604 InChI=1S/C16H17N3O2/c1-9-15-11(10-5-3-4-6-12(10)17-15)7-13-16(21)18(2)8-14(20)19(9)13/h3-6,9,13,17H,7-8H2,1-2H3 1670.0;696.0;696.0;1835.0;2185.0;2185.0;753.0;1453.0;1325.0;1225.0;1325.0;1396.0;1729.0;2184.0;1553.0;1453.0;1248.0;753.0;843.0;405.0;305.0;305.0 2 115.0549:C([C]N([C])[C]=O)([N])=O;130.0653:[c]1[c][c]c2c([C])[c]nc2[c]1;154.0655:[C]([C])N1[C]C(N([C])[C]C1=O)=O;158.0618:[c]1[c][c]c([c][C][C][C]=O)c([c]1)[n];181.0763:[C]([C])([c][n])N1[C]C(N([C])[C]C1=O)=O;182.0843:[C]([C])([c][n])N1[C]C(N([C])[C]C1=O)=O;183.0895:[c]1[c][c]c2c3[C][C][N][C]([C])c3nc2[c]1;195.0946:[c]1[c][c]c2c3[C][C]([C])[N][C]([C])c3nc2[c]1;206.0851:[C]1([C])c([c][C][C]2C(N([C])[C]C(N12)=O)=O)[n];207.0881:[C]1([C])c([c][C][C]2C(N([C])[C]C(N12)=O)=O)[n];209.108:[C]1([C])c([c][C][C]2C(N([C])[C]C(N12)=O)=O)[n];210.1116:[c]1[c][c]c2c3[C][C]N([C]([C])c3nc2[c]1)[C][C];219.093:[C]1([C])c2c([C][C]3C([N][C]C(N13)=O)=O)[c][c]n2;221.1088:[C]([C])([c]n[c][c])N1[C]([C])C(N([C])[C]C1=O)=O;223.1236:[c]1[c][c]c2c3[C][C]([C][N][C])[N][C]([C])c3nc2[c]1;237.1031:[c]1[c][c]c2c3[C][C]([C]=O)N([C]([C])c3nc2[c]1)[C][C];250.1071:[c]1[c][c]c2c3[C][C]4C([N][C][C]N4[C]([C])c3nc2[c]1)=O;254.1272:[c]1[c][c]c2c3[C][C](C(N([C])[C])=O)[N][C]([C])c3nc2[c]1;266.1297:[c]1[c][c]c2c3[C][C]4C(N([C])[C][C]N4[C]([C])c3nc2[c]1)=O;267.1137:[c]1[c][c]c2c3[C][C]4C([N][C]C(N4[C]([C])c3nc2[c]1)=O)=O;268.117:[c]1[c][c]c2c3[C][C]4C([N][C]C(N4[C]([C])c3nc2[c]1)=O)=O;269.1205:[c]1[c][c]c2c3[C][C]4C([N][C]C(N4[C]([C])c3nc2[c]1)=O)=O 283.132076784 CNP0379587 C16H17N3O2 115.0549:[C4H5N2O2+H]+H+;130.0653:[C9H7N]+H+;154.0655:[C7H10N2O2]+;158.0618:[C10H8NO]+;181.0763:[C8H11N3O2]+;182.0843:[C8H11N3O2]+H+;183.0895:[C12H12N2-H]+;195.0946:[C13H12N2-H]+;206.0851:[C10H13N3O2-H]+;207.0881:[C10H13N3O2]+;209.108:[C10H13N3O2+H]+H+;210.1116:[C14H14N2]+;219.093:[C11H10N3O2+2H]+H+;221.1088:[C11H14N3O2]+H+;223.1236:[C14H15N3-2H]+;237.1031:[C15H14N2O-H]+;250.1071:[C15H14N3O-2H]+;254.1272:[C15H17N3O-H]+;266.1297:[C16H17N3O-H]+;267.1137:[C15H14N3O2-H]+;268.117:[C15H14N3O2]+;269.1205:[C15H14N3O2]+H+ UHFFFAOYSA WFENVMYHTBGSMD 789.0102687774444 115.0549_44.5;130.0653_99.9;154.0655_78.1;158.0618_47.2;181.0763_172.6;182.0843_735.6;183.0895_90.8;195.0946_37.2;206.0851_508.6;207.0881_109.0;209.108_109.0;210.1116_67.2;219.093_86.3;221.1088_472.3;223.1236_127.1;237.1031_181.6;250.1071_74.5;254.1272_61.8;266.1297_136.2;267.1137_999.0;268.117_109.0;269.1205_57.2 22 25 380 380_CNP0379587 0.007849715940593251 0.6856399523711443 InChI=1S/C16H17N3O2/c1-10-4-5-13-12(7-10)14-15(18-13)16(20)19(9-17-14)8-11-3-2-6-21-11/h4-5,7,9,11,18H,2-3,6,8H2,1H3 1449.0;653.0;653.0;610.0;1878.0;1878.0;1048.0;1325.0;2120.0;1651.0;1451.0;1324.0;2241.0;1551.0;1451.0;1156.0;1268.0;708.0;820.0;448.0;348.0;348.0 2 115.0549:[C]([C])([C]nc=O)O[C];130.0653:[c]1[c]c([C])[c]c2c1n[c][c]2;154.0655:[C]1[C][C]O[C]1[C]n([c][n])c=O;158.0618:[c]1[c]c([C])[c]c2c1nc([c]2)c=O;181.0763:[C]([C])O[C]([C])[C]n([c][n])c([c][n])=O;182.0843:[C]([C])O[C]([C])[C]n([c][n])c([c][n])=O;183.0895:[c]1[c]c([C])[c]c2c1nc3c2n[c]n[c]3;195.0946:[C]1[C][C]O[C]1[C]n2[c]n[c]c(c2=O)[n];206.0851:[C]([C])([C]n1[c]nc2[c][c]nc2c1=O)O[C];207.0881:[c]1[c]c([C])[c]c2c1nc3c2n[c]n([C][C])[c]3;210.1116:[c]1[c]c([C])[c]c2c1nc3c2n[c]n([C][C])[c]3;219.093:[C]1[C][C]O[C]1[C]n2[c]nc3[c][c]nc3c2=O;221.1088:[C]1[C][C]O[C]1[C]n([c][n])c([c]n[c][c][c])=O;222.1101:[c]1[c]c([C])[c]c2c1nc3c2n[c]n([C][C][C])[c]3;223.1236:[c]1[c]c([C])[c]c2c1nc3c2n[c]n([C][C][C])[c]3;237.1031:[C]([C])[C][C]n1[c]nc2c3[c][c][c][c]c3nc2c1=O;250.1071:[C]([C][C])[C][C]n1[c]nc2c3[c][c][c][c]c3nc2c1=O;254.1272:[C]([C])[C][C]n1[c]nc2c3[c]c([C])[c][c]c3nc2c1=O;266.1297:[C]([C][C])[C][C]n1[c]nc2c3[c]c([C])[c][c]c3nc2c1=O;267.1137:[C]1[C][C]O[C]1[C]n2[c]nc3c4[c][c][c][c]c4nc3c2=O;268.117:[C]1[C][C]O[C]1[C]n2[c]nc3c4[c][c][c][c]c4nc3c2=O;269.1205:[C]1[C][C]O[C]1[C]n2[c]nc3c4[c][c][c][c]c4nc3c2=O 283.132076784 CNP0261539 C16H17N3O2 115.0549:[C5H7NO2+H]+H+;130.0653:[C9H7N]+H+;154.0655:[C7H10N2O2]+;158.0618:[C10H7NO]+H+;181.0763:[C8H11N3O2]+;182.0843:[C8H11N3O2]+H+;183.0895:[C11H8N3]+H+;195.0946:[C9H11N3O2+H]+H+;206.0851:[C10H9N3O2+2H]+H+;207.0881:[C13H11N3-2H]+;210.1116:[C13H11N3]+H+;219.093:[C11H11N3O2+H]+H+;221.1088:[C11H13N3O2+H]+H+;222.1101:[C14H13N3-H]+;223.1236:[C14H13N3]+;237.1031:[C14H12N3O-H]+;250.1071:[C15H14N3O-2H]+;254.1272:[C15H15N3O]+H+;266.1297:[C16H17N3O-H]+;267.1137:[C15H14N3O2-H]+;268.117:[C15H14N3O2]+;269.1205:[C15H14N3O2]+H+ UHFFFAOYSA ZQJANKSICBIDGH 765.9297227206549 115.0549_44.5;130.0653_99.9;154.0655_78.1;158.0618_47.2;181.0763_172.6;182.0843_735.6;183.0895_90.8;195.0946_37.2;206.0851_508.6;207.0881_109.0;210.1116_67.2;219.093_86.3;221.1088_472.3;222.1101_46.3;223.1236_127.1;237.1031_181.6;250.1071_74.5;254.1272_61.8;266.1297_136.2;267.1137_999.0;268.117_109.0;269.1205_57.2 22 25 380 380_CNP0261539 0.007907370983948371 0.6677418784605245 InChI=1S/C16H17N3O2/c1-2-7-18-15(20)14-8-11-10-5-3-4-6-12(10)17-13(11)9-19(14)16(18)21/h3-6,14,17H,2,7-9H2,1H3 753.0;653.0;653.0;1835.0;1453.0;1353.0;1353.0;1773.0;1325.0;1225.0;1325.0;1772.0;2184.0;1191.0;1291.0;710.0;843.0;448.0;348.0;348.0 2 115.0549:[C]([C])[C]N([C]=O)[C]=O;130.0653:[c]1[c][c]c2[c]c([C])nc2[c]1;154.0655:[C]([C])[C]N1C([C]([C])[N]C1=O)=O;158.0618:[c]1[c][c]c([c][C][C][C]=O)c([c]1)[n];181.0763:[c]1[c][c]c2c3[C][C]([C])[N][C]c3nc2[c]1;182.0843:[c]1[c][c]c2c3[C][C]([C])[N][C]c3nc2[c]1;183.0895:[c]1[c][c]c2c3[C][C]([C])[N][C]c3nc2[c]1;195.0946:[C]([C])N1C([C]2[C][c]c([C]N2C1=O)[n])=O;206.0851:[C]([C])[C]N1C([C]2[C][c]c([C]N2C1=O)[n])=O;207.0881:[C]([C])[C]N1C([C]2[C][c]c([C]N2C1=O)[n])=O;209.108:[C]([C])[C]N1C([C]2[C][c]c([C]N2C1=O)[n])=O;219.093:[C]([C])N1C([C]2[C]c3[c][c]nc3[C]N2C1=O)=O;221.1088:[C]([C])[C]N1C([C]([C])N([C][c]n[c][c])C1=O)=O;237.1031:[c]1[c][c]c2c3[C][C]4[C]N([C])C(N4[C]c3nc2[c]1)=O;250.1071:[c]1[c][c]c2c3[C][C]4[C]N([C][C])C(N4[C]c3nc2[c]1)=O;254.1272:[C]([C])[C][N]C([C]1[C]c2c3[c][c][c][c]c3nc2[C][N]1)=O;266.1297:[C]([C])[C]N1[C][C]2[C]c3c4[c][c][c][c]c4nc3[C]N2C1=O;267.1137:[c]1[c][c]c2c3[C][C]4C(N([C][C])C(N4[C]c3nc2[c]1)=O)=O;268.117:[c]1[c][c]c2c3[C][C]4C(N([C][C])C(N4[C]c3nc2[c]1)=O)=O;269.1205:[c]1[c][c]c2c3[C][C]4C(N([C][C])C(N4[C]c3nc2[c]1)=O)=O 283.132076784 CNP0368413 C16H17N3O2 115.0549:[C5H7NO2+H]+H+;130.0653:[C9H7N]+H+;154.0655:[C7H10N2O2]+;158.0618:[C10H8NO]+;181.0763:[C12H10N2-H]+;182.0843:[C12H10N2]+;183.0895:[C12H10N2]+H+;195.0946:[C9H10N3O2+2H]+H+;206.0851:[C10H13N3O2-H]+;207.0881:[C10H13N3O2]+;209.108:[C10H13N3O2+H]+H+;219.093:[C11H10N3O2+2H]+H+;221.1088:[C11H14N3O2]+H+;237.1031:[C14H12N3O-H]+;250.1071:[C15H14N3O-2H]+;254.1272:[C15H17N3O-H]+;266.1297:[C16H17N3O-H]+;267.1137:[C15H14N3O2-H]+;268.117:[C15H14N3O2]+;269.1205:[C15H14N3O2]+H+ UHFFFAOYSA HHJKRVIEZDZUTJ 745.9357495862332 115.0549_44.5;130.0653_99.9;154.0655_78.1;158.0618_47.2;181.0763_172.6;182.0843_735.6;183.0895_90.8;195.0946_37.2;206.0851_508.6;207.0881_109.0;209.108_109.0;219.093_86.3;221.1088_472.3;237.1031_181.6;250.1071_74.5;254.1272_61.8;266.1297_136.2;267.1137_999.0;268.117_109.0;269.1205_57.2 20 25 380 380_CNP0368413 0.007661803400005669 0.6417922053173188 InChI=1S/C16H17N3O2/c1-11-17-18-16(20-11)13-6-7-19(9-13)10-14-8-12-4-2-3-5-15(12)21-14/h2-5,8,13H,6-7,9-10H2,1H3 1791.0;2096.0;753.0;1803.0;1903.0;2251.0;1355.0;1455.0;1355.0;1455.0;2638.0;1772.0;2284.0;3042.0;2942.0;2339.0;2034.0;1326.0;1586.0;448.0;348.0;348.0 2 115.0549:[c]1[c][c]c([c][c][C])[c][c]1;130.0653:[c]1[c][c]c([c][c][C][N])[c][c]1;158.0618:[c]1[c][c]c2[c]c([C][N][C])oc2[c]1;181.0763:[C]1[C][C]([C]N1[C][c]o)c2nn[c]o2;182.0843:[C]1[C][C]([C]N1[C][c]o)c2nn[c]o2;183.0895:c1([C])nnc([C][C]N([C])[C][c]o)o1;195.0946:[C]1[C][C]([C]N1[C][c]o)c2nnc([C])o2;206.0851:[C]1[C][C]([C]N1[C]c([c])o)c2nnc([C])o2;207.0881:[C]1[C][C]([C]N1[C]c([c])o)c2nnc([C])o2;209.108:[C]1[C][C]([C]N1[C]c([c])o)c2nnc([C])o2;210.1116:[c]1[c][c]c([c][c][C]N2[C][C][C]([C]2)[c][n])[c][c]1;219.093:[C]1[C][C]([C]N1[C]c2[c][c][c]o2)c3nn[c]o3;221.1088:c1([C])nnc([C]([C])[C]N([C])[C]c([c])o[c])o1;222.1101:[c]1[c][c]c([c][c][C]N2[C][C][C]([C]2)[c]n[n])[c][c]1;223.1236:[c]1[c][c]c([c][c][C]N2[C][C][C]([C]2)[c]n[n])[c][c]1;237.1031:[c]1[c][c]c2[c]c([C][N][C][C][c]nn[c][C])oc2[c]1;250.1071:[c]1[c][c]c2[c]c([C]N3[C][C][C]([C]3)[c]nn[c])oc2[c]1;254.1272:[c]1[c][c]c2[c]c([C]N3[C][C][C]([C]3)[c]o[c][C])oc2[c]1;266.1297:[c]1[c][c]c2[c]c([C]N3[C][C][C]([C]3)[c]nn[c][C])oc2[c]1;267.1137:[c]1[c][c]c2[c]c([C]N3[C][C][C]([C]3)c4nn[c]o4)oc2[c]1;268.117:[c]1[c][c]c2[c]c([C]N3[C][C][C]([C]3)c4nn[c]o4)oc2[c]1;269.1205:[c]1[c][c]c2[c]c([C]N3[C][C][C]([C]3)c4nn[c]o4)oc2[c]1 283.132076784 CNP0010703 C16H17N3O2 115.0549:[C9H7]+;130.0653:[C9H7N]+H+;158.0618:[C10H9NO-H]+;181.0763:[C8H9N3O2+H]+H+;182.0843:[C8H9N3O2+2H]+H+;183.0895:[C8H10N3O2+2H]+H+;195.0946:[C9H12N3O2]+H+;206.0851:[C10H13N3O2-H]+;207.0881:[C10H13N3O2]+;209.108:[C10H13N3O2+H]+H+;210.1116:[C14H14N2]+;219.093:[C11H10N3O2+2H]+H+;221.1088:[C11H13N3O2+H]+H+;222.1101:[C14H14N3-2H]+;223.1236:[C14H14N3-H]+;237.1031:[C14H13N3O-2H]+;250.1071:[C15H14N3O-2H]+;254.1272:[C16H17NO2-H]+;266.1297:[C16H17N3O-H]+;267.1137:[C15H14N3O2-H]+;268.117:[C15H14N3O2]+;269.1205:[C15H14N3O2]+H+ UHFFFAOYSA JXWUEJZBDGIHRD 716.9473193080219 115.0549_44.5;130.0653_99.9;158.0618_47.2;181.0763_172.6;182.0843_735.6;183.0895_90.8;195.0946_37.2;206.0851_508.6;207.0881_109.0;209.108_109.0;210.1116_67.2;219.093_86.3;221.1088_472.3;222.1101_46.3;223.1236_127.1;237.1031_181.6;250.1071_74.5;254.1272_61.8;266.1297_136.2;267.1137_999.0;268.117_109.0;269.1205_57.2 22 25 380 380_CNP0010703 0.00755842733342747 0.637638589527782 InChI=1S/C16H17N3O2/c20-15-14-6-3-7-19(14)16(21)13(18-15)8-10-9-17-12-5-2-1-4-11(10)12/h1-2,4-5,9,13-14,17H,3,6-8H2,(H,18,20) 1549.0;348.0;348.0;1834.0;2021.0;1325.0;1225.0;1325.0;2020.0;2284.0;1596.0;1496.0;1013.0;1213.0;1113.0;753.0;360.0;1326.0;753.0;653.0 2 115.0549:C([C]N([C])[C]=O)(=[N])[O];130.0653:[c]1[c][c]c2c([C])[c]nc2[c]1;154.0655:[C]1[C][C]N2[C]1C(=N[C]C2=O)[O];158.0618:[c]([c])c1c([c])c([C][C][C]=O)[c]n1;195.0946:[c]([C][C]1C(N([C])[C]([C])C(=N1)[O])=O)[c][n];206.0851:[C]1[C][C]N2[C]1C(=N[C]([C][c][c][n])C2=O)[O];207.0881:[C]1[C][C]N2[C]1C(=N[C]([C][c][c][n])C2=O)[O];209.108:[C]1[C][C]N2[C]1C(=N[C]([C][c][c][n])C2=O)[O];219.093:c1([C][C]2C(N([C])[C]([C])C(=N2)[O])=O)[c]n[c][c]1;221.1088:[C]([C])N1[C]([C])C(=N[C]([C][c][c]n[c])C1=O)[O];222.1101:[c]1[c][c]c2c([C][C][C]N3[C][C][C][C]3)[c]nc2[c]1;223.1236:[c]1[c][c]c2c([C][C][C]N3[C][C][C][C]3)[c]nc2[c]1;237.1031:[c]1[c][c]c2c([C][C]3C([N][C]([C])[C]=N3)=O)[c]nc2[c]1;249.1031:[c]1[c][c]c2c([C][C]3C([N][C]([C][C])[C]=N3)=O)[c]nc2[c]1;250.1071:[c]1[c][c]c2c([C][C]3C([N][C]([C][C])[C]=N3)=O)[c]nc2[c]1;254.1272:[c]1[c][c]c2c([C][C]N=C([C]3[C][C][C][N]3)[O])[c]nc2[c]1;266.1297:[c]1[c][c]c2c([C][C]3C(N4[C][C][C][C]4[C]=N3)=O)[c]nc2[c]1;267.1137:[c]1[c][c]c(c([C][C]2C(N3[C][C][C][C]3C(=N2)[O])=O)[c])[c][c]1;268.117:[c]1[c][c]c2c([C][C]3C([N][C]([C][C])C(=N3)[O])=O)[c]nc2[c]1;269.1205:[c]1[c][c]c2c([C][C]3C([N][C]([C][C])C(=N3)[O])=O)[c]nc2[c]1 283.132076784 CNP0164818 C16H17N3O2 115.0549:[C4H4N2O2+2H]+H+;130.0653:[C9H8N]+;154.0655:[C7H9N2O2]+H+;158.0618:[C10H8NO]+;195.0946:[C9H11N3O2+H]+H+;206.0851:[C10H13N3O2-H]+;207.0881:[C10H13N3O2]+;209.108:[C10H13N3O2+H]+H+;219.093:[C11H11N3O2+H]+H+;221.1088:[C11H13N3O2+H]+H+;222.1101:[C15H16N2-2H]+;223.1236:[C15H16N2-H]+;237.1031:[C14H11N3O]+;249.1031:[C15H13N3O-2H]+;250.1071:[C15H13N3O-H]+;254.1272:[C15H17N3O-H]+;266.1297:[C16H15N3O]+H+;267.1137:[C16H16N2O2-H]+;268.117:[C15H15N3O2-H]+;269.1205:[C15H15N3O2]+ UHFFFAOYSA RYFZBPVMVYTEKZ 712.3073070406999 115.0549_44.5;130.0653_99.9;154.0655_78.1;158.0618_47.2;195.0946_37.2;206.0851_508.6;207.0881_109.0;209.108_109.0;219.093_86.3;221.1088_472.3;222.1101_46.3;223.1236_127.1;237.1031_181.6;249.1031_744.7;250.1071_74.5;254.1272_61.8;266.1297_136.2;267.1137_999.0;268.117_109.0;269.1205_57.2 20 25 380 380_CNP0164818 0.007594753139620686 0.5558026318312492 InChI=1S/C16H17N3O2/c1-9(2)7-18-11-8-19-15-13-10(4-5-17-14(11)13)6-12(21-3)16(15)20/h4-6,8-9,18H,7H2,1-3H3 1144.0;1144.0;1539.0;2549.0;2449.0;1156.0;1056.0;708.0;460.0;796.0;843.0;448.0;348.0;348.0 2 158.0618:[c]1[c][c]c2c(c([c]n[c]2)[N][C])n1;183.0895:[c]1[c][c]c2c(c([c]n[c]2)[N][C][C][C])n1;210.1116:[c]1[c][c]c2c(c([c]nc2[C])[N][C][C]([C])[C])n1;219.093:[C]([C])([C])[C][N]c([c]n[c]C([C]O[C])=O)[c][n];221.1088:[C]([C])([C])[C][N]c([c]n[c]C([C]O[C])=O)[c][n];222.1101:[c]1[c]c([C]=[C])c2c(c([c]n[c]2)[N][C][C]([C])[C])n1;223.1236:[c]1[c]c([C]=[C])c2c(c([c]n[c]2)[N][C][C]([C])[C])n1;237.1031:[c]1[c]c2[C]=[C]C(c3c2c(c([c]n3)[N][C][C][C])n1)=O;250.1071:[c]1[c]c2[C]=[C]C(c3c2c(c([c]n3)[N][C][C]([C])[C])n1)=O;254.1272:[c]1[c]c([C]=[C]O[C])c2c(c([c]n[c]2)[N][C][C]([C])[C])n1;266.1297:[c]1[c]c2[C]=C([C]c3c2c(c([c]n3)[N][C][C]([C])[C])n1)O[C];267.1137:[c]1[c]c2[C]=C(C(c3c2c(c([c]n3)[N][C][C][C])n1)=O)O[C];268.117:[c]1[c]c2[C]=C(C(c3c2c(c([c]n3)[N][C][C][C])n1)=O)O[C];269.1205:[c]1[c]c2[C]=C(C(c3c2c(c([c]n3)[N][C][C][C])n1)=O)O[C] 283.132076784 CNP0121264 C16H17N3O2 158.0618:[C9H6N3+H]+H+;183.0895:[C11H10N3-H]+;210.1116:[C13H13N3-H]+;219.093:[C11H14N3O2-H]+;221.1088:[C11H14N3O2]+H+;222.1101:[C14H13N3-H]+;223.1236:[C14H13N3]+;237.1031:[C14H10N3O]+H+;250.1071:[C15H13N3O-H]+;254.1272:[C15H17N3O-H]+;266.1297:[C16H17N3O-H]+;267.1137:[C15H14N3O2-H]+;268.117:[C15H14N3O2]+;269.1205:[C15H14N3O2]+H+ UHFFFAOYSA ZBJSECODVOITAH 620.8881997230521 158.0618_47.2;183.0895_90.8;210.1116_67.2;219.093_86.3;221.1088_472.3;222.1101_46.3;223.1236_127.1;237.1031_181.6;250.1071_74.5;254.1272_61.8;266.1297_136.2;267.1137_999.0;268.117_109.0;269.1205_57.2 14 25 380 380_CNP0121264 0.007394472528399117 0.5518168447594809 InChI=1S/C15H22ClNO2/c1-5-13-8-6-7-11(2)15(13)17(14(18)9-16)12(3)10-19-4/h6-8,12H,5,9-10H2,1-4H3 1091.0;448.0;653.0;460.0;1191.0;843.0;448.0;348.0;348.0;1324.0;1191.0;1091.0 2 115.0549:[C]([C])([C]O[C])[N][C]=O;219.093:[C]([C])[c][c]N([C]([C])[C]O[C])C([C]Cl)=O;221.1088:[C]([C])c1[c][c][c]c([C])c1N([C][C])[C][C]Cl;222.1101:[C]([C])c1[c][c][c]c([C])c1N([C][C])[C][C]Cl;223.1236:[C]([C])c1[c][c][c]c([C])c1N([C][C])[C][C]Cl;237.1031:[C]([C])c1[c][c][c]c([C])c1N([C][C])C([C]Cl)=O;250.1071:[C]([C])c1[c][c][c]c([C])c1N([C]([C])[C])C([C]Cl)=O;254.1272:[c]1[c][c]c([C])c(c1[C])N([C]([C])[C]O[C])[C][C]Cl;266.1297:[C]([C])c1[c][c][c]c([C])c1N([C]([C])[C]O[C])[C][C]Cl;267.1137:[c]1[c][c]c([C])c(c1[C])N([C]([C])[C]O[C])C([C]Cl)=O;268.117:[c]1[c][c]c([C])c(c1[C])N([C]([C])[C]O[C])C([C]Cl)=O;269.1205:[c]1[c][c]c([C])c(c1[C])N([C]([C])[C]O[C])C([C]Cl)=O 283.133906624 CNP0238339 C15H22ClNO2 115.0549:[C5H9NO2]+;219.093:[C10H16ClNO2+H]+H+;221.1088:[C13H17ClN-H]+;222.1101:[C13H17ClN]+;223.1236:[C13H17ClN]+H+;237.1031:[C13H17ClNO-H]+;250.1071:[C14H18ClNO-H]+;254.1272:[C14H19ClNO+H]+H+;266.1297:[C15H22ClNO-H]+;267.1137:[C14H19ClNO2-H]+;268.117:[C14H19ClNO2]+;269.1205:[C14H19ClNO2]+H+ UHFFFAOYSA WVQBLGZPHOPPFO 616.4356692423742 115.0549_44.5;219.093_86.3;221.1088_472.3;222.1101_46.3;223.1236_127.1;237.1031_181.6;250.1071_74.5;254.1272_61.8;266.1297_136.2;267.1137_999.0;268.117_109.0;269.1205_57.2 12 25 380 380_CNP0238339 0.007609566295877566 0.5370645032721402 InChI=1S/C21H17N/c1-16-7-12-21-13-20(15-22(21)14-16)19-10-8-18(9-11-19)17-5-3-2-4-6-17/h2-15H,1H3 1224.0;348.0;348.0;1224.0;448.0;1224.0;348.0;348.0;1224.0;348.0;1224.0;2648.0 2 115.0549:[c]1[c][c][c]c([c]1)-c([c])[c];130.0653:[c]1[c]c([C])[c]n2[c][c][c]c12;154.0655:[c]1[c][c][c]c([c]1)-c2[c][c][c][c][c]2;181.0763:[c]([c])c([c])-c1[c]c2[c][c]c([C])[c]n2[c]1;182.0843:[c]([c])c([c])-c1[c]c2[c][c]c([C])[c]n2[c]1;195.0946:[c]([c])c([c][c])-c1[c]c2[c][c]c([C])[c]n2[c]1;206.0851:[c]1[c][c][c][c]c1-c2[c]c3[c][c]c([C])[c]n3[c]2;219.093:[c]1[c]c([c][c]c1-c2[c]c3[c][c]c([C])[c]n3[c]2)-[c];221.1088:[c]([c])[c]-[c][c][c][c]-c1[c]c2[c][c]c([C])[c]n2[c]1;267.1137:[c]1[c][c][c]c([c]1)-c2[c][c]c([c][c]2)-c3[c]c4[c][c][c][c]n4[c]3;268.117:[c]1[c][c][c]c([c]1)-c2[c][c]c([c][c]2)-c3[c]c4[c][c][c][c]n4[c]3;269.1205:[c]1[c][c][c]c([c]1)-c2[c][c]c([c][c]2)-c3[c]c4[c][c][c][c]n4[c]3 283.136099544 CNP0050716 C21H17N 115.0549:[C9H7]+;130.0653:[C9H8N]+;154.0655:[C12H9]+H+;181.0763:[C13H11N]+;182.0843:[C13H11N]+H+;195.0946:[C14H12N]+H+;206.0851:[C15H12N]+;219.093:[C16H12N]+H+;221.1088:[C16H12N+2H]+H+;267.1137:[C20H14N-H]+;268.117:[C20H14N]+;269.1205:[C20H14N]+H+ UHFFFAOYSA ODIXLQLOOSCFGW 599.9557999089096 115.0549_44.5;130.0653_99.9;154.0655_78.1;181.0763_172.6;182.0843_735.6;195.0946_37.2;206.0851_508.6;219.093_86.3;221.1088_472.3;267.1137_999.0;268.117_109.0;269.1205_57.2 12 25 380 380_CNP0050716 0.006997896397320541 0.5370645032721402 InChI=1S/C21H17N/c1-16-11-12-22-15-20(14-21(22)13-16)19-9-7-18(8-10-19)17-5-3-2-4-6-17/h2-15H,1H3 1224.0;348.0;348.0;1224.0;448.0;1224.0;348.0;348.0;1224.0;348.0;1224.0;2648.0 2 115.0549:[c]1[c][c][c]c([c]1)-c([c])[c];130.0653:[c]1[c]c([C])[c]c2[c][c][c]n12;154.0655:[c]1[c][c][c]c([c]1)-c2[c][c][c][c][c]2;181.0763:[c]([c])c([c])-c1[c]c2[c]c([C])[c][c]n2[c]1;182.0843:[c]([c])c([c])-c1[c]c2[c]c([C])[c][c]n2[c]1;195.0946:[c]([c])c([c][c])-c1[c]c2[c]c([C])[c][c]n2[c]1;206.0851:[c]1[c][c][c][c]c1-c2[c]c3[c]c([C])[c][c]n3[c]2;219.093:[c]1[c]c([c][c]c1-c2[c]c3[c]c([C])[c][c]n3[c]2)-[c];221.1088:[c]([c])[c]-[c][c][c][c]-c1[c]c2[c]c([C])[c][c]n2[c]1;267.1137:[c]1[c][c][c]c([c]1)-c2[c][c]c([c][c]2)-c3[c]c4[c][c][c][c]n4[c]3;268.117:[c]1[c][c][c]c([c]1)-c2[c][c]c([c][c]2)-c3[c]c4[c][c][c][c]n4[c]3;269.1205:[c]1[c][c][c]c([c]1)-c2[c][c]c([c][c]2)-c3[c]c4[c][c][c][c]n4[c]3 283.136099544 CNP0127762 C21H17N 115.0549:[C9H7]+;130.0653:[C9H8N]+;154.0655:[C12H9]+H+;181.0763:[C13H11N]+;182.0843:[C13H11N]+H+;195.0946:[C14H12N]+H+;206.0851:[C15H12N]+;219.093:[C16H12N]+H+;221.1088:[C16H12N+2H]+H+;267.1137:[C20H14N-H]+;268.117:[C20H14N]+;269.1205:[C20H14N]+H+ UHFFFAOYSA ZXPFZBBAPRCVSF 599.9557999089096 115.0549_44.5;130.0653_99.9;154.0655_78.1;181.0763_172.6;182.0843_735.6;195.0946_37.2;206.0851_508.6;219.093_86.3;221.1088_472.3;267.1137_999.0;268.117_109.0;269.1205_57.2 12 25 380 380_CNP0127762 0.0070027177729167405 0.513921197493227 InChI=1S/C21H17N/c1-17-12-14-20(15-13-17)22-16-21(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-15H,1H3 1836.0;696.0;1529.0;1572.0;448.0;1672.0;348.0;348.0;1672.0;348.0;1224.0;2648.0 2 115.0549:[c]1[c][c][c]c([c]1)[C][c][c];130.0653:[c]1[c]c([C])[c][c]c1N=C=[C];154.0655:[c]1[c][c][c]c([c]1)C(=C=[N])[c][c][c];181.0763:[c]([c])c([c])[C]=C=Nc1[c][c]c([C])[c][c]1;182.0843:[c]([c])c([c])[C]=C=Nc1[c][c]c([C])[c][c]1;195.0946:[c]([c])c([c][c])[C]=C=Nc1[c][c]c([C])[c][c]1;206.0851:[c]1[c][c][c]c([c]1)[C]=C=Nc2[c][c]c([C])[c][c]2;219.093:[c]1[c][c][c]c([c]1)C(=C=Nc2[c][c]c([C])[c][c]2)[c];221.1088:[c]([c])c([c][c])C(=C=Nc1[c][c]c([C])[c][c]1)[c][c];267.1137:[c]1[c][c][c]c([c]1)C(=C=Nc2[c][c][c][c][c]2)c3[c][c][c][c][c]3;268.117:[c]1[c][c][c]c([c]1)C(=C=Nc2[c][c][c][c][c]2)c3[c][c][c][c][c]3;269.1205:[c]1[c][c][c]c([c]1)C(=C=Nc2[c][c][c][c][c]2)c3[c][c][c][c][c]3 283.136099544 CNP0264654 C21H17N 115.0549:[C9H6]+H+;130.0653:[C9H7N]+H+;154.0655:[C11H7N]+H+;181.0763:[C13H10N]+H+;182.0843:[C13H10N+H]+H+;195.0946:[C14H11N+H]+H+;206.0851:[C15H12N]+;219.093:[C16H12N]+H+;221.1088:[C16H12N+2H]+H+;267.1137:[C20H14N-H]+;268.117:[C20H14N]+;269.1205:[C20H14N]+H+ UHFFFAOYSA YHHNXMTTWKAUEQ 574.1023680650095 115.0549_44.5;130.0653_99.9;154.0655_78.1;181.0763_172.6;182.0843_735.6;195.0946_37.2;206.0851_508.6;219.093_86.3;221.1088_472.3;267.1137_999.0;268.117_109.0;269.1205_57.2 12 25 380 380_CNP0264654 0.0069939785286327345 0.3936954343484362 InChI=1S/C16H17N3O2/c20-16(12-6-7-12)19-9-8-13(10-19)15-18-17-14(21-15)11-4-2-1-3-5-11/h1-5,12-13H,6-10H2 1704.0;1718.0;1201.0;2152.0;2196.0;1201.0;348.0;348.0;1224.0;1596.0;1326.0;843.0;753.0;653.0 2 154.0655:[C]1[C][C]([C]N1[C]=O)c(n[n])o;158.0618:[c]1[c][c][c]c([c]1)-[c]oc([C][C])[n];181.0763:[C]1[C][C]1C([N][C][C]c2nn[c]o2)=O;182.0843:[C]1[C][C]([C]N1C([C][C])=O)c(n[n])o;183.0895:[c]1[c][c][c]c([c]1)-[c]nn[c][C]([C][C])[C];195.0946:[C]1[C][C]1C([N][C][C]([C])c2nn[c]o2)=O;206.0851:[C]1[C][C]1C(N2[C][C][C]([C]2)c3nn[c]o3)=O;207.0881:[C]1[C][C]1C(N2[C][C][C]([C]2)c3nn[c]o3)=O;219.093:[C]1[C][C]1C(N2[C][C][C]([C]2)c3nnc(-[c])o3)=O;237.1031:[c]1[c][c][c]c([c]1)-c2nnc([C][C][N][C][C]3[C][C]3)o2;254.1272:[c]1[c][c][c]c([c]1)-[c]o[c][C]2[C][C]N([C]2)C([C]3[C][C]3)=O;266.1297:[c]1[c][c][c]c([c]1)-c2nnc([C]3[C][C]N([C]3)[C][C]4[C][C]4)o2;268.117:[c]1[c][c][c]c([c]1)-c2nnc([C]([C])[C][N]C([C]3[C][C]3)=O)o2;269.1205:[c]1[c][c][c]c([c]1)-c2nnc([C]([C])[C][N]C([C]3[C][C]3)=O)o2 283.132076784 CNP0343493 C16H17N3O2 154.0655:[C6H7N3O2]+H+;158.0618:[C10H8NO]+;181.0763:[C8H8N3O2+2H]+H+;182.0843:[C8H10N3O2+H]+H+;183.0895:[C12H12N2-H]+;195.0946:[C9H10N3O2+2H]+H+;206.0851:[C10H12N3O2]+;207.0881:[C10H12N3O2]+H+;219.093:[C11H12N3O2]+H+;237.1031:[C14H13N3O-2H]+;254.1272:[C16H17NO2-H]+;266.1297:[C16H17N3O-H]+;268.117:[C15H15N3O2-H]+;269.1205:[C15H15N3O2]+ UHFFFAOYSA JGTFEIJZAZPMPD 439.7979345049266 154.0655_78.1;158.0618_47.2;181.0763_172.6;182.0843_735.6;183.0895_90.8;195.0946_37.2;206.0851_508.6;207.0881_109.0;219.093_86.3;237.1031_181.6;254.1272_61.8;266.1297_136.2;268.117_109.0;269.1205_57.2 14 25 380 380_CNP0343493 0.006339831852119675 0.343383112927739 InChI=1S/C21H17N/c1-3-8-18(9-4-1)14-16-20-12-7-13-21(22-20)17-15-19-10-5-2-6-11-19/h1-17H 1225.0;696.0;1225.0;348.0;448.0;1326.0;712.0;1226.0;348.0;1224.0;2648.0 2 115.0549:[c]1[c][c][c]c([c]1)[C]=[C][c];130.0653:[c]1[c][c]c([C]=[C])nc1[C]=[C];154.0655:[c]1[c][c][c]c([c]1)[C]=[C][c][c][c][c];181.0763:[c]1[c][c][c]c([c]1)[C]=[C]c2[c][c][c][c]n2;182.0843:[c]1[c][c][c]c([c]1)[C]=[C]c2[c][c][c][c]n2;195.0946:[c]1[c][c][c]c([c]1)[C]=[C]c2[c][c][c]c([C])n2;206.0851:[c]1[c][c][c]c([c]1)[C]=[C]c2[c][c][c]c([C]=[C])n2;219.093:[c]1[c][c][c]c([c]1)[C]=[C]c2[c][c][c]c([C]=[C][c])n2;221.1088:[c]([c])c([c][c])[C]=[C]c1[c][c][c]c([C]=[C][c][c])n1;268.117:[c]1[c][c][c]c([c]1)[C]=[C][c][c][c][c][c][C]=[C]c2[c][c][c][c][c]2;269.1205:[c]1[c][c][c]c([c]1)[C]=[C][c][c][c][c][c][C]=[C]c2[c][c][c][c][c]2 283.136099544 CNP0171350 C21H17N 115.0549:[C9H7]+;130.0653:[C9H7N]+H+;154.0655:[C12H10]+;181.0763:[C13H10N]+H+;182.0843:[C13H10N+H]+H+;195.0946:[C14H11N+H]+H+;206.0851:[C15H12N]+;219.093:[C16H12N]+H+;221.1088:[C16H12N+2H]+H+;268.117:[C21H17-H]+;269.1205:[C21H17]+ UHFFFAOYSA GFUKPDBFDRKRRO 383.59394250895366 115.0549_44.5;130.0653_99.9;154.0655_78.1;181.0763_172.6;182.0843_735.6;195.0946_37.2;206.0851_508.6;219.093_86.3;221.1088_472.3;268.117_109.0;269.1205_57.2 11 25 380 380_CNP0171350 0.006087277043816801 0.3382501404219333 InChI=1S/C14H14N6O/c1-2-11(16-5-1)14-18-13(19-21-14)10-3-4-12(17-8-10)20-7-6-15-9-20/h3-4,6-9,11,16H,1-2,5H2/p+1 2066.0;2160.0;1226.0;1356.0;1450.0;710.0;610.0;1861.0;610.0 2 158.0618:[c]1[c]c([c]nc1-n2[c][c][n+][c]2)-[c];183.0895:[C]1[C][C][N][C]1[c]n[c]-c2[c][c][c]n[c]2;237.1031:[C]([C][C])[C][c]n[c]-c1[c][c]c(n[c]1)-n2[c][c][n+][c]2;250.1071:[C]([C][C])[C][c]nc(-c1[c][c]c(n[c]1)-n2[c][c][n+][c]2)[n];254.1272:[C]1[C][C][N][C]1[c]n[c]-c2[c][c]c(n[c]2)-n3[c][c][n+][c]3;266.1297:[C]1[C][C][N][C]1[c]nc(-c2[c][c]c(n[c]2)-n3[c][c][n+][c]3)[n];267.1137:[C]([C][C])[C]c1nc(-c2[c][c]c(n[c]2)-n3[c][c][n+][c]3)no1;268.117:[C]([C][C])[C]c1nc(-c2[c][c]c(n[c]2)-n3[c][c][n+][c]3)no1;269.1205:[C]([C][C])[C]c1nc(-c2[c][c]c(n[c]2)-n3[c][c][n+][c]3)no1 283.13018552009004 CNP0027441 C14H15N6O+ 158.0618:[C9H7N3]+H+;183.0895:[C11H11N3-2H]+;237.1031:[C14H14N4-H]+;250.1071:[C14H14N5-2H]+;254.1272:[C14H15N5]+H+;266.1297:[C14H15N6-H]+;267.1137:[C14H14N5O-H]+;268.117:[C14H14N5O]+;269.1205:[C14H14N5O]+H+ UHFFFAOYSA PGQTZDWOJPHWFM 377.8598889513857 158.0618_47.2;183.0895_90.8;237.1031_181.6;250.1071_74.5;254.1272_61.8;266.1297_136.2;267.1137_999.0;268.117_109.0;269.1205_57.2 9 25 380 380_CNP0027441 0.006109547147476601 1.0 InChI=1S/C13H17NO6/c1-6-9(15)10(16)11(17)12(20-6)14-8-4-2-7(3-5-8)13(18)19/h2-6,9-12,14-17H,1H3,(H,18,19)/p-1 1584.0;665.0;1684.0;1056.0;1156.0;1256.0;1156.0;1056.0;1056.0;1044.0;808.0;708.0;808.0;908.0;448.0;720.0;720.0;360.0;460.0 2 79.022:[c][c]c([c])[C]=O;130.0667:[C]1([C])[C][C]([C]([C]O1)[O])[O];155.0655:[C]1([C])[C][C]([C]([C]([N][c])O1)[O])[O];181.077:[c]1[c][c][c][c]c1[N][C]([C]([C][O])[O])[O];182.0839:[c]1[c][c][c][c]c1[N][C]([C]([C][O])[O])[O];183.0882:[c]1[c][c][c][c]c1[N][C]([C]([C][O])[O])[O];205.0748:[c]1[c]c([c][c]c1[N][C]([C])O[C][C])C([O-])=O;206.0836:[c]1[c]c([c][c]c1[N][C]([C][O])O[C][C])[C]=O;207.0875:[c]1[c]c([c][c]c1[N][C]([C][O])O[C][C])[C]=O;209.1072:[c]1[c][c][c][c]c1[N][C]([C]([C][O])[O])O[C][C];219.0931:[c]1[c][c][c][c]c1[N][C]2[C]([C]([C][C]([C])O2)[O])[O];221.1081:[c]1[c][c][c][c]c1[N][C]2[C]([C]([C][C]([C])O2)[O])[O];222.1124:[c]1[c][c][c][c]c1[N][C]2[C]([C]([C][C]([C])O2)[O])[O];223.1232:[c]1[c][c][c][c]c1[N][C]2[C]([C]([C][C]([C])O2)[O])[O];237.1034:[c]1[c][c][c][c]c1[N][C]2[C]([C]([C]([C]([C])O2)[O])[O])[O];249.1023:[c]1[c]c([c][c]c1[N][C]2[C]([C]([C][C]([C])O2)[O])[O])[C]=O;250.1055:[c]1[c]c([c][c]c1[N][C]2[C]([C]([C][C]([C])O2)[O])[O])[C]=O;267.113:[c]1[c]c([c][c]c1[N][C]2[C]([C]([C]([C]([C])O2)[O])[O])[O])[C]=O;268.1184:[c]1[c]c([c][c]c1[N][C]2[C]([C]([C]([C]([C])O2)[O])[O])[O])[C]=O 282.09831081191 CNP0062144 C13H16NO6- 79.022:[C5H3O]+;130.0667:[C6H9O3]+H+;155.0655:[C7H10NO3-H]+;181.077:[C9H10NO3]+H+;182.0839:[C9H10NO3+H]+H+;183.0882:[C9H10NO3+2H]+H+;205.0748:[C11H9NO3+H]+H+;206.0836:[C11H12NO3]+;207.0875:[C11H12NO3]+H+;209.1072:[C11H14NO3]+H+;219.0931:[C12H14NO3-H]+;221.1081:[C12H14NO3]+H+;222.1124:[C12H14NO3+H]+H+;223.1232:[C12H14NO3+2H]+H+;237.1034:[C12H16NO4-H]+;249.1023:[C13H15NO4]+;250.1055:[C13H15NO4]+H+;267.113:[C13H16NO5]+H+;268.1184:[C13H16NO5+H]+H+ UHFFFAOYSA WOQRPBXJCRJRBC 872.9978182133907 79.022_40.0;130.0667_84.9;155.0655_40.0;181.077_169.8;182.0839_749.3;183.0882_139.9;205.0748_69.9;206.0836_519.5;207.0875_93.9;209.1072_139.9;219.0931_119.9;221.1081_529.5;222.1124_42.0;223.1232_61.9;237.1034_139.9;249.1023_479.5;250.1055_86.9;267.113_999.0;268.1184_129.9 19 22 382 382_CNP0062144 1.0 0.8955762352264243 InChI=1S/C15H19ClO3/c1-3-5-6-7-12-14-9-15(18-12)13(19-14)8-11(17)10(16)4-2/h1,4-6,10-15,17H,2,7-9H2 1745.0;1056.0;896.0;796.0;786.0;686.0;696.0;448.0;896.0;448.0;786.0;686.0;686.0;686.0;1080.0;1080.0;720.0;820.0 2 79.022:[C]([C])=[C][C][C][O];130.0667:[C]([C][C]1[C]([C][C]O1)[O])[O];154.0639:[C]([C][C]1[C]2[C][C]([C]([C])O2)O1)[O];155.0655:[C]([C][C]1[C]2[C][C]([C]([C])O2)O1)[O];181.077:[C](=[C])[C][C]([C][C]1[C]2[C][C]([C]O2)O1)[O];182.0839:[C](=[C])[C][C]([C][C]1[C]2[C][C]([C]O2)O1)[O];205.0748:[C]([C][C]1[C]2[C][C]([C]([C])O2)O1)([C]Cl)[O];206.0836:C(#[C])[C]=[C][C][C]1[C]2[C][C]([C]([C][C][O])O2)O1;207.0875:[C]([C][C]1[C]2[C][C]([C]([C])O2)O1)([C]Cl)[O];209.1072:C(#[C])[C]=[C][C][C]1[C]2[C][C]([C]([C][C][O])O2)O1;219.0931:C(#[C])[C]=[C][C][C]1[C]2[C][C]([C]([C][C]([C])[O])O2)O1;221.1081:C(#[C])[C]=[C][C][C]1[C]2[C][C]([C]([C][C]([C])[O])O2)O1;222.1124:[C](=[C])[C][C]([C][C]1[C]2[C][C]([C]([C][C]=[C])O2)O1)[O];223.1232:[C](=[C])[C][C]([C][C]1[C]2[C][C]([C]([C][C]=[C])O2)O1)[O];249.1023:C(#[C])[C]=[C][C][C][C]1[C][C][C]([C][C][C]([C]=[C])Cl)O1;250.1055:C(#[C])[C]=[C][C][C][C]1[C][C][C]([C][C][C]([C]=[C])Cl)O1;267.113:C(#[C])[C]=[C][C][C][C]1[C][C][C]([C][C]([C]([C]=[C])Cl)[O])O1;268.1184:C(#[C])[C]=[C][C][C][C]1[C][C][C]([C][C]([C]([C]=[C])Cl)[O])O1 282.10227214800005 CNP0018431 C15H19ClO3 79.022:[C5H5O-2H]+;130.0667:[C6H9O3]+H+;154.0639:[C8H12O3-2H]+;155.0655:[C8H12O3-H]+;181.077:[C10H14O3-H]+;182.0839:[C10H14O3]+;205.0748:[C9H13ClO3]+H+;206.0836:[C12H15O3-H]+;207.0875:[C9H13ClO3+2H]+H+;209.1072:[C12H15O3+H]+H+;219.0931:[C13H16O3-H]+;221.1081:[C13H16O3]+H+;222.1124:[C13H18O3]+;223.1232:[C13H18O3]+H+;249.1023:[C15H18ClO]+;250.1055:[C15H18ClO]+H+;267.113:[C15H19ClO2]+H+;268.1184:[C15H19ClO2+H]+H+ UHFFFAOYSA YPGCUXSJKSQPCA 781.8360993964308 79.022_40.0;130.0667_84.9;154.0639_44.0;155.0655_40.0;181.077_169.8;182.0839_749.3;205.0748_69.9;206.0836_519.5;207.0875_93.9;209.1072_139.9;219.0931_119.9;221.1081_529.5;222.1124_42.0;223.1232_61.9;249.1023_479.5;250.1055_86.9;267.113_999.0;268.1184_129.9 18 22 382 382_CNP0018431 0.004854835591279899 0.875550041621267 InChI=1S/C15H19ClO3/c1-2-3-4-7-12-14-10-15(18-12)13(19-14)9-11(17)6-5-8-16/h1,3-6,11-15,17H,7-10H2 1745.0;1056.0;896.0;796.0;786.0;686.0;708.0;448.0;448.0;712.0;612.0;686.0;686.0;1080.0;1080.0;720.0;820.0 2 79.022:[C]([C])=[C][C][C][O];130.0667:[C]([C][C]1[C]([C][C]O1)[O])[O];154.0639:[C]([C][C]1[C]2[C][C]([C]([C])O2)O1)[O];155.0655:[C]([C][C]1[C]2[C][C]([C]([C])O2)O1)[O];181.077:[C](=[C][C])[C]([C][C]1[C]2[C][C]([C]O2)O1)[O];182.0839:[C](=[C][C])[C]([C][C]1[C]2[C][C]([C]O2)O1)[O];205.0748:[C](=[C][C]Cl)[C]([C][C]1[C]([C][C]O1)[O])[O];206.0836:C(#[C])[C]=[C][C][C]1[C]2[C][C]([C]([C][C][O])O2)O1;209.1072:C(#[C])[C]=[C][C][C]1[C]2[C][C]([C]([C][C][O])O2)O1;219.0931:C(#[C])[C]=[C][C][C]1[C]2[C][C]([C]([C][C]([C])[O])O2)O1;221.1081:C(#[C])[C]=[C][C][C]1[C]2[C][C]([C]([C][C]([C])[O])O2)O1;222.1124:[C](=[C])[C][C]1[C]2[C][C]([C]([C][C]([C]=[C][C])[O])O2)O1;223.1232:[C](=[C])[C][C]1[C]2[C][C]([C]([C][C]([C]=[C][C])[O])O2)O1;249.1023:C(#[C])[C]=[C][C][C][C]1[C][C][C]([C][C][C]=[C][C]Cl)O1;250.1055:C(#[C])[C]=[C][C][C][C]1[C][C][C]([C][C][C]=[C][C]Cl)O1;267.113:C(#[C])[C]=[C][C][C][C]1[C][C][C]([C][C]([C]=[C][C]Cl)[O])O1;268.1184:C(#[C])[C]=[C][C][C][C]1[C][C][C]([C][C]([C]=[C][C]Cl)[O])O1 282.10227214800005 CNP0225488 C15H19ClO3 79.022:[C5H5O-2H]+;130.0667:[C6H9O3]+H+;154.0639:[C8H12O3-2H]+;155.0655:[C8H12O3-H]+;181.077:[C10H14O3-H]+;182.0839:[C10H14O3]+;205.0748:[C9H13ClO3]+H+;206.0836:[C12H15O3-H]+;209.1072:[C12H15O3+H]+H+;219.0931:[C13H16O3-H]+;221.1081:[C13H16O3]+H+;222.1124:[C13H18O3]+;223.1232:[C13H18O3]+H+;249.1023:[C15H18ClO]+;250.1055:[C15H18ClO]+H+;267.113:[C15H19ClO2]+H+;268.1184:[C15H19ClO2+H]+H+ UHFFFAOYSA OQZHIIIINKUANJ 764.3532760720095 79.022_40.0;130.0667_84.9;154.0639_44.0;155.0655_40.0;181.077_169.8;182.0839_749.3;205.0748_69.9;206.0836_519.5;209.1072_139.9;219.0931_119.9;221.1081_529.5;222.1124_42.0;223.1232_61.9;249.1023_479.5;250.1055_86.9;267.113_999.0;268.1184_129.9 17 22 382 382_CNP0225488 0.004802108080310052 0.87215419397349 InChI=1S/C10H18O9/c11-2-5-7(15)8(16)9(17)10(19-5)18-3-4(12)1-6(13)14/h4-5,7-12,15-17H,1-3H2,(H,13,14) 460.0;1256.0;696.0;708.0;808.0;1144.0;708.0;908.0;1068.0;1168.0;348.0;920.0;1080.0;720.0;820.0 2 181.077:[C]1([C][O])[C]([C]([C]([C]([O])O1)[O])[O])[O];182.0839:[C]([C]O[C]([C]([C]([C][O])[O])[O])[O])[O];205.0748:[C]([C])([C]O[C]1[C]([C]([C]([C]O1)[O])[O])[O])[O];206.0836:[C]([C]O[C]1[C]([C]([C]([C]([C])O1)[O])[O])[O])[O];207.0875:[C]([C]O[C]1[C]([C]([C]([C]([C])O1)[O])[O])[O])[O];209.1072:[C]([C])([C]O[C]([C]([C][O])[O])O[C][C][O])[O];219.0931:[C]([C])([C]O[C]1[C]([C]([C]([C]([C])O1)[O])[O])[O])[O];221.1081:[C]([C])([C]O[C]1[C]([C]([C]([C]([C])O1)[O])[O])[O])[O];222.1124:[C]([C])([C]O[C][C]([C]([C]([C][C][O])[O])[O])[O])[O];223.1232:[C]([C])([C]O[C][C]([C]([C]([C][C][O])[O])[O])[O])[O];237.1034:[C]([C])([C]O[C]1[C]([C]([C]([C]([C][O])O1)[O])[O])[O])[O];249.1023:[C]([C]C(=O)[O])[C]O[C]1[C]([C]([C]([C]([C])O1)[O])[O])[O];250.1055:[C]([C]C(=O)[O])([C]O[C][C]([C]([C]([C][C])[O])[O])[O])[O];267.113:[C]([C]C(=O)[O])([C]O[C][C]([C]([C]([C][C][O])[O])[O])[O])[O];268.1184:[C]([C]C(=O)[O])([C]O[C][C]([C]([C]([C][C][O])[O])[O])[O])[O] 282.095082156 CNP0164354 C10H18O9 181.077:[C6H11O6+H]+H+;182.0839:[C6H11O6+2H]+H+;205.0748:[C8H12O6]+H+;206.0836:[C8H13O6]+H+;207.0875:[C8H13O6+H]+H+;209.1072:[C8H15O6+H]+H+;219.0931:[C9H14O6]+H+;221.1081:[C9H14O6+2H]+H+;222.1124:[C9H17O6]+H+;223.1232:[C9H17O6+H]+H+;237.1034:[C9H16O7]+H+;249.1023:[C10H14O7+2H]+H+;250.1055:[C10H17O7]+H+;267.113:[C10H18O8]+H+;268.1184:[C10H18O8+H]+H+ UHFFFAOYSA QLPGRPVCESANSH 761.3887084845152 181.077_169.8;182.0839_749.3;205.0748_69.9;206.0836_519.5;207.0875_93.9;209.1072_139.9;219.0931_119.9;221.1081_529.5;222.1124_42.0;223.1232_61.9;237.1034_139.9;249.1023_479.5;250.1055_86.9;267.113_999.0;268.1184_129.9 15 22 382 382_CNP0164354 0.004784096795628149 0.87215419397349 InChI=1S/C10H18O9/c11-2-4(1-6(13)14)18-10-9(17)8(16)7(15)5(3-12)19-10/h4-5,7-12,15-17H,1-3H2,(H,13,14) 460.0;1256.0;696.0;708.0;808.0;1144.0;708.0;908.0;1068.0;1168.0;348.0;920.0;1080.0;720.0;820.0 2 181.077:[C]1([C][O])[C]([C]([C]([C]([O])O1)[O])[O])[O];182.0839:[C]([C][O])O[C]([C]([C]([C][O])[O])[O])[O];205.0748:[C]([C])O[C]1[C]([C]([C]([C]([C][O])O1)[O])[O])[O];206.0836:[C]([C])O[C]1[C]([C]([C]([C]([C][O])O1)[O])[O])[O];207.0875:[C]([C])O[C]1[C]([C]([C]([C]([C][O])O1)[O])[O])[O];209.1072:[C]([C])([C][O])O[C]([C]([C][O])[O])O[C][C][O];219.0931:[C]([C])([C])O[C]1[C]([C]([C]([C]([C][O])O1)[O])[O])[O];221.1081:[C]([C])([C])O[C]1[C]([C]([C]([C]([C][O])O1)[O])[O])[O];222.1124:[C]([C])([C][O])O[C][C]([C]([C]([C][C][O])[O])[O])[O];223.1232:[C]([C])([C][O])O[C][C]([C]([C]([C][C][O])[O])[O])[O];237.1034:[C]([C])([C][O])O[C]1[C]([C]([C]([C]([C][O])O1)[O])[O])[O];249.1023:[C]([C]C(=O)[O])([C])O[C]1[C]([C]([C]([C]([C])O1)[O])[O])[O];250.1055:[C]([C]C(=O)[O])([C])O[C][C]([C]([C]([C][C][O])[O])[O])[O];267.113:[C]([C]C(=O)[O])([C][O])O[C][C]([C]([C]([C][C][O])[O])[O])[O];268.1184:[C]([C]C(=O)[O])([C][O])O[C][C]([C]([C]([C][C][O])[O])[O])[O] 282.095082156 CNP0318799 C10H18O9 181.077:[C6H11O6+H]+H+;182.0839:[C6H11O6+2H]+H+;205.0748:[C8H12O6]+H+;206.0836:[C8H13O6]+H+;207.0875:[C8H13O6+H]+H+;209.1072:[C8H15O6+H]+H+;219.0931:[C9H14O6]+H+;221.1081:[C9H14O6+2H]+H+;222.1124:[C9H17O6]+H+;223.1232:[C9H17O6+H]+H+;237.1034:[C9H16O7]+H+;249.1023:[C10H14O7+2H]+H+;250.1055:[C10H17O7]+H+;267.113:[C10H18O8]+H+;268.1184:[C10H18O8+H]+H+ UHFFFAOYSA XBHPIDRJPMHODV 761.3887084845152 181.077_169.8;182.0839_749.3;205.0748_69.9;206.0836_519.5;207.0875_93.9;209.1072_139.9;219.0931_119.9;221.1081_529.5;222.1124_42.0;223.1232_61.9;237.1034_139.9;249.1023_479.5;250.1055_86.9;267.113_999.0;268.1184_129.9 15 22 382 382_CNP0318799 0.004783443263021227 0.8573776506459357 InChI=1S/C16H14N2O3/c19-15-6-5-12(16(20)21)10-18(15)8-7-11-9-17-14-4-2-1-3-13(11)14/h1-6,9-10,17H,7-8H2,(H,20,21) 958.0;348.0;1365.0;1101.0;1001.0;1001.0;2548.0;1201.0;1101.0;1001.0;1291.0;1091.0;1091.0;1191.0;348.0;1103.0;1203.0;743.0;843.0 2 79.022:[c]([c][c][c])c=O;130.0667:[c]1[c][c]c2c([C])[c]nc2[c]1;155.0655:[c]([c][c]C(=O)[O])c(n[C][C])=O;181.077:[c]1[c][c]c2c([C][C]n[c][c])[c]nc2[c]1;182.0839:[c]1[c][c]c2c([C][C]n[c][c])[c]nc2[c]1;183.0882:[c]1[c][c]c2c([C][C]n[c][c])[c]nc2[c]1;205.0748:[c]1[c]c([c]n([C][C][c][c][c])c1=O)C(=O)[O];206.0836:[c]1[c][c]c2c([C][C]n[c][c][c][c])[c]nc2[c]1;207.0875:[c]1[c][c]c2c([C][C]n[c][c][c][c])[c]nc2[c]1;209.1072:[c]1[c][c]c2c([C][C]n[c][c][c][c])[c]nc2[c]1;219.0931:[c]1[c][c]c2c([C][C]n3[c][c][c][c][c]3)[c]nc2[c]1;221.1081:[c]1[c][c]c2c([C][C]n3[c][c][c][c][c]3)[c]nc2[c]1;222.1124:[c]1[c][c]c2c([C][C]n3[c][c][c][c][c]3)[c]nc2[c]1;223.1232:[c]1[c][c]c2c([C][C]n3[c][c][c][c][c]3)[c]nc2[c]1;237.1034:[c]1[c][c]c2c([C][C]n3[c][c][c][c]c3=O)[c]nc2[c]1;249.1023:[c]1[c][c]c2c([C][C]n3[c]c([c][c][c]3)[C]=O)[c]nc2[c]1;250.1055:[c]1[c][c]c2c([C][C]n3[c]c([c][c][c]3)[C]=O)[c]nc2[c]1;267.113:[c]1[c][c]c2c([C][C]n3[c]c([c][c][c]3)C(=O)[O])[c]nc2[c]1;268.1184:[c]1[c][c]c2c([C][C]n3[c]c([c][c][c]3)C(=O)[O])[c]nc2[c]1 282.100442308 CNP0111026 C16H14N2O3 79.022:[C5H3O]+;130.0667:[C9H8N]+;155.0655:[C7H7NO3+H]+H+;181.077:[C12H10N2-H]+;182.0839:[C12H10N2]+;183.0882:[C12H10N2]+H+;205.0748:[C11H9NO3+H]+H+;206.0836:[C14H12N2-2H]+;207.0875:[C14H12N2-H]+;209.1072:[C14H12N2]+H+;219.0931:[C15H13N2-2H]+;221.1081:[C15H13N2]+;222.1124:[C15H13N2]+H+;223.1232:[C15H13N2+H]+H+;237.1034:[C15H12N2O]+H+;249.1023:[C16H12N2O]+H+;250.1055:[C16H12N2O+H]+H+;267.113:[C16H14N2O2]+H+;268.1184:[C16H14N2O2+H]+H+ UHFFFAOYSA RFOCXDBKBAMNMY 748.4888183988246 79.022_40.0;130.0667_84.9;155.0655_40.0;181.077_169.8;182.0839_749.3;183.0882_139.9;205.0748_69.9;206.0836_519.5;207.0875_93.9;209.1072_139.9;219.0931_119.9;221.1081_529.5;222.1124_42.0;223.1232_61.9;237.1034_139.9;249.1023_479.5;250.1055_86.9;267.113_999.0;268.1184_129.9 19 22 382 382_CNP0111026 0.005342983822084826 0.8461350121388556 InChI=1S/C11H14N4O5/c1-11(2,3)13-10(16)12-7-4-8(14(17)18)6-9(5-7)15(19)20/h4-6H,1-3H3,(H2,12,13,16) 1584.0;1684.0;1784.0;1684.0;1584.0;1584.0;1784.0;665.0;865.0;1012.0;1112.0;305.0;967.0;967.0;607.0;707.0 2 181.077:[c]([c][c]N(=O)=O)N=[C][N]C([C])([C])[C];182.0839:[c]([c][c]N(=O)=O)N=[C][N]C([C])([C])[C];183.0882:[c]([c][c]N(=O)=O)N=[C][N]C([C])([C])[C];205.0748:c([c])([c]c([c])N(=O)=O)N=[C][N]C([C])([C])[C];206.0836:c([c])([c]c([c])N(=O)=O)N=[C][N]C([C])([C])[C];207.0875:c([c])([c]c([c])N(=O)=O)N=[C][N]C([C])([C])[C];209.1072:c([c])([c]c([c])N(=O)=O)N=[C][N]C([C])([C])[C];219.0931:c1([c][c][c]c([c]1)N(=O)=O)N=[C][N]C([C])([C])[C];221.1081:c1([c][c][c]c([c]1)N(=O)=O)N=[C][N]C([C])([C])[C];222.1124:c1([c][c][c]c([c]1)N=O)N=C([N]C([C])([C])[C])[O];223.1232:c1([c][c][c]c([c]1)N=O)N=C([N]C([C])([C])[C])[O];237.1034:c1([c][c][c]c([c]1)N(=O)=O)N=C([N]C([C])([C])[C])[O];249.1023:c1([c]c([c]c([c]1)N(=O)=O)N=O)N=[C][N]C([C])([C])[C];250.1055:c1([c]c([c]c([c]1)N(=O)=O)N=O)N=[C][N]C([C])([C])[C];267.113:c1([c]c([c]c([c]1)N(=O)=O)N=O)N=C([N]C([C])([C])[C])[O];268.1184:c1([c]c([c]c([c]1)N(=O)=O)N=O)N=C([N]C([C])([C])[C])[O] 282.09641954800003 CNP0255676 C11H14N4O5 181.077:[C8H10N3O2]+H+;182.0839:[C8H10N3O2+H]+H+;183.0882:[C8H10N3O2+2H]+H+;205.0748:[C10H12N3O2-H]+;206.0836:[C10H12N3O2]+;207.0875:[C10H12N3O2]+H+;209.1072:[C10H12N3O2+2H]+H+;219.0931:[C11H12N3O2]+H+;221.1081:[C11H12N3O2+2H]+H+;222.1124:[C11H14N3O2+H]+H+;223.1232:[C11H14N3O2+2H]+H+;237.1034:[C11H14N3O3]+H+;249.1023:[C11H13N4O3]+;250.1055:[C11H13N4O3]+H+;267.113:[C11H14N4O4]+H+;268.1184:[C11H14N4O4+H]+H+ UHFFFAOYSA UBPOEQXSAGKESC 738.6740195111818 181.077_169.8;182.0839_749.3;183.0882_139.9;205.0748_69.9;206.0836_519.5;207.0875_93.9;209.1072_139.9;219.0931_119.9;221.1081_529.5;222.1124_42.0;223.1232_61.9;237.1034_139.9;249.1023_479.5;250.1055_86.9;267.113_999.0;268.1184_129.9 16 22 382 382_CNP0255676 0.004751455219588143 0.8461350121388556 InChI=1S/C11H14N4O5/c1-3-7(2)12-11(16)13-8-4-9(14(17)18)6-10(5-8)15(19)20/h4-7H,3H2,1-2H3,(H2,12,13,16) 1584.0;1684.0;1784.0;1684.0;1584.0;1584.0;1784.0;665.0;865.0;1012.0;1112.0;305.0;967.0;967.0;607.0;707.0 2 181.077:[C]([C])[C]([C])N=[C][N][c][c][c]N(=O)=O;182.0839:[C]([C])[C]([C])N=[C][N][c][c][c]N(=O)=O;183.0882:[C]([C])[C]([C])N=[C][N][c][c][c]N(=O)=O;205.0748:[C]([C])[C]([C])N=[C][N]c([c])[c]c([c])N(=O)=O;206.0836:[C]([C])[C]([C])N=[C][N]c([c])[c]c([c])N(=O)=O;207.0875:[C]([C])[C]([C])N=[C][N]c([c])[c]c([c])N(=O)=O;209.1072:[C]([C])[C]([C])N=[C][N]c([c])[c]c([c])N(=O)=O;219.0931:[C]([C])[C]([C])N=[C][N]c1[c][c][c]c([c]1)N(=O)=O;221.1081:[C]([C])[C]([C])N=[C][N]c1[c][c][c]c([c]1)N(=O)=O;222.1124:[C]([C])[C]([C])N=C([N]c1[c][c][c]c([c]1)N=O)[O];223.1232:[C]([C])[C]([C])N=C([N]c1[c][c][c]c([c]1)N=O)[O];237.1034:[C]([C])[C]([C])N=C([N]c1[c][c][c]c([c]1)N(=O)=O)[O];249.1023:[C]([C])[C]([C])N=[C][N]c1[c]c([c]c([c]1)N(=O)=O)N=O;250.1055:[C]([C])[C]([C])N=[C][N]c1[c]c([c]c([c]1)N(=O)=O)N=O;267.113:[C]([C])[C]([C])N=C([N]c1[c]c([c]c([c]1)N(=O)=O)N=O)[O];268.1184:[C]([C])[C]([C])N=C([N]c1[c]c([c]c([c]1)N(=O)=O)N=O)[O] 282.09641954800003 CNP0310332 C11H14N4O5 181.077:[C8H10N3O2]+H+;182.0839:[C8H10N3O2+H]+H+;183.0882:[C8H10N3O2+2H]+H+;205.0748:[C10H12N3O2-H]+;206.0836:[C10H12N3O2]+;207.0875:[C10H12N3O2]+H+;209.1072:[C10H12N3O2+2H]+H+;219.0931:[C11H12N3O2]+H+;221.1081:[C11H12N3O2+2H]+H+;222.1124:[C11H14N3O2+H]+H+;223.1232:[C11H14N3O2+2H]+H+;237.1034:[C11H14N3O3]+H+;249.1023:[C11H13N4O3]+;250.1055:[C11H13N4O3]+H+;267.113:[C11H14N4O4]+H+;268.1184:[C11H14N4O4+H]+H+ UHFFFAOYSA CKEYGGZAODCLET 738.6740195111818 181.077_169.8;182.0839_749.3;183.0882_139.9;205.0748_69.9;206.0836_519.5;207.0875_93.9;209.1072_139.9;219.0931_119.9;221.1081_529.5;222.1124_42.0;223.1232_61.9;237.1034_139.9;249.1023_479.5;250.1055_86.9;267.113_999.0;268.1184_129.9 16 22 382 382_CNP0310332 0.004767042664723661 0.8037972768562771 InChI=1S/C10H18O9/c1-10(17,9(15)16)3-18-8-7(14)6(13)5(12)4(2-11)19-8/h4-8,11-14,17H,2-3H2,1H3,(H,15,16) 460.0;696.0;796.0;896.0;1244.0;708.0;908.0;1068.0;1168.0;348.0;920.0;1080.0;720.0;820.0 2 181.077:[C]1([C][O])[C]([C]([C]([C]([O])O1)[O])[O])[O];205.0748:[C]1([C]O[C]([C]([C]1[O])[O])O[C][C]([C])[O])[O];206.0836:[C]1([C]O[C]([C]([C]1[O])[O])O[C][C]([C])[O])[O];207.0875:[C]1([C]O[C]([C]([C]1[O])[O])O[C][C]([C])[O])[O];209.1072:[C]([C][O])O[C]([C]([C][O])[O])O[C][C]([C])[O];219.0931:[C]1([C])[C]([C]([C]([C](O[C][C]([C])[O])O1)[O])[O])[O];221.1081:[C]1([C])[C]([C]([C]([C](O[C][C]([C])[O])O1)[O])[O])[O];222.1124:[C]([C][O])[C]([C]([C]([C]O[C][C]([C])[O])[O])[O])[O];223.1232:[C]([C][O])[C]([C]([C]([C]O[C][C]([C])[O])[O])[O])[O];237.1034:[C]1([C][O])[C]([C]([C]([C](O[C][C]([C])[O])O1)[O])[O])[O];249.1023:[C]1([C])[C][C]([C]([C](O[C]C([C])(C(=O)[O])[O])O1)[O])[O];250.1055:[C]([C])[C]([C]([C]([C]O[C]C([C])(C(=O)[O])[O])[O])[O])[O];267.113:[C]([C][O])[C]([C]([C]([C]O[C]C([C])(C(=O)[O])[O])[O])[O])[O];268.1184:[C]([C][O])[C]([C]([C]([C]O[C]C([C])(C(=O)[O])[O])[O])[O])[O] 282.095082156 CNP0141457 C10H18O9 181.077:[C6H11O6+H]+H+;205.0748:[C8H12O6]+H+;206.0836:[C8H12O6+H]+H+;207.0875:[C8H12O6+2H]+H+;209.1072:[C8H14O6+2H]+H+;219.0931:[C9H14O6]+H+;221.1081:[C9H14O6+2H]+H+;222.1124:[C9H17O6]+H+;223.1232:[C9H17O6+H]+H+;237.1034:[C9H16O7]+H+;249.1023:[C10H14O7+2H]+H+;250.1055:[C10H17O7]+H+;267.113:[C10H18O8]+H+;268.1184:[C10H18O8+H]+H+ UHFFFAOYSA JDLYDROUPZGPCA 701.7132689813947 181.077_169.8;205.0748_69.9;206.0836_519.5;207.0875_93.9;209.1072_139.9;219.0931_119.9;221.1081_529.5;222.1124_42.0;223.1232_61.9;237.1034_139.9;249.1023_479.5;250.1055_86.9;267.113_999.0;268.1184_129.9 14 22 382 382_CNP0141457 0.004602526966098004 0.7978742646961061 InChI=1S/C16H14N2O3/c1-12(19)17-15-10-9-14(16(11-15)18(20)21)8-7-13-5-3-2-4-6-13/h2-11H,1H3,(H,17,19) 1324.0;2031.0;1837.0;1937.0;1584.0;448.0;1784.0;665.0;865.0;305.0;967.0;967.0;607.0;707.0 2 130.0667:[c]1[c][c][c]c([c]1)[C]=[C][c][c];154.0639:[c]([c])c([c][c]N=O)N=C([C])[O];181.077:[c]1[c][c][c]c([c]1)[C]=[C][c][c][c]c([c])[N];182.0839:[c]1[c][c][c]c([c]1)[C]=[C][c][c][c]c([c])[N];206.0836:[c]1[c][c][c]c([c]1)[C]=[C][c][c][c]c([c])N=[C][C];207.0875:[C](=[C])c1[c][c]c([c]c1N(=O)=O)N=C([C])[O];209.1072:[c]1[c][c][c]c([c]1)[C]=[C][c][c][c]c([c])N=[C][C];219.0931:[c]1[c][c][c]c([c]1)[C]=[C]c2[c][c]c([c][c]2)N=[C][C];221.1081:[c]1[c][c][c]c([c]1)[C]=[C]c2[c][c]c([c][c]2)N=[C][C];237.1034:[c]1[c][c][c]c([c]1)[C]=[C]c2[c][c]c([c][c]2)N=C([C])[O];249.1023:[c]1[c][c][c]c([c]1)[C]=[C]c2[c][c]c([c]c2N=O)N=[C][C];250.1055:[c]1[c][c][c]c([c]1)[C]=[C]c2[c][c]c([c]c2N=O)N=[C][C];267.113:[c]1[c][c][c]c([c]1)[C]=[C]c2[c][c]c([c]c2N=O)N=C([C])[O];268.1184:[c]1[c][c][c]c([c]1)[C]=[C]c2[c][c]c([c]c2N=O)N=C([C])[O] 282.100442308 CNP0057752 C16H14N2O3 130.0667:[C10H8+H]+H+;154.0639:[C7H7N2O2+2H]+H+;181.077:[C13H10N]+H+;182.0839:[C13H10N+H]+H+;206.0836:[C15H12N]+;207.0875:[C10H9N2O3+H]+H+;209.1072:[C15H12N+2H]+H+;219.0931:[C16H12N]+H+;221.1081:[C16H12N+2H]+H+;237.1034:[C16H14NO]+H+;249.1023:[C16H13N2O]+;250.1055:[C16H13N2O]+H+;267.113:[C16H14N2O2]+H+;268.1184:[C16H14N2O2+H]+H+ UHFFFAOYSA KFYVAPJUVZWSJA 696.5424922883141 130.0667_84.9;154.0639_44.0;181.077_169.8;182.0839_749.3;206.0836_519.5;207.0875_93.9;209.1072_139.9;219.0931_119.9;221.1081_529.5;237.1034_139.9;249.1023_479.5;250.1055_86.9;267.113_999.0;268.1184_129.9 14 22 382 382_CNP0057752 0.00469549767829025 0.7795539649959362 InChI=1S/C15H19ClO3/c1-13(2)7-9(17)6-10-12(18)19-14(3)4-5-15(10,13)8-11(14)16/h6,11H,4-5,7-8H2,1-3H3 1404.0;1504.0;1392.0;1492.0;1034.0;1034.0;1392.0;796.0;696.0;796.0;1451.0;808.0;1563.0;1463.0;720.0;820.0 2 154.0639:C([C]=[C]C(=O)[O])([C][C]([C])[C])=O;155.0655:C([C]=[C]C(=O)[O])([C][C]([C])[C])=O;181.077:C([C]=[C]C(=O)O[C][C])([C][C]([C])[C])=O;182.0839:C([C]=[C]C(=O)O[C][C])([C][C]([C])[C])=O;205.0748:[C]1[C]C2([C])[C][C][C]1C(=[C]C([C])=O)C(=O)O2;206.0836:[C]1[C]C2([C])[C][C][C]1C(=[C]C([C])=O)C(=O)O2;209.1072:[C][C][C]([C])OC([C]=[C]C([C][C]([C])[C])=O)=O;219.0931:[C]1[C][C]([C])OC(C2=[C]C([C]C([C])([C])[C]12)=O)=O;221.1081:[C]1[C][C]([C])OC(C2=[C]C([C]C([C])([C])[C]12)=O)=O;222.1124:[C]1[C][C]([C])OC(C2=[C]C([C]C([C])([C])[C]12)=O)=O;223.1232:[C]1[C][C]([C])[C]([C]C12[C]=[C][C][C]C2([C])[C])Cl;237.1034:[C]1[C][C]([C])[C]([C]C12[C]=[C]C([C]C2([C])[C])=O)Cl;249.1023:[C]1[C][C]([C])[C]([C]C12C(=[C][C][C]C2([C])[C])[C]=O)Cl;250.1055:[C]1[C][C]([C])[C]([C]C12C(=[C][C][C]C2([C])[C])[C]=O)Cl;267.113:[C]1[C][C]([C])[C]([C]C12C(=[C]C([C]C2([C])[C])=O)[C]=O)Cl;268.1184:[C]1[C][C]([C])[C]([C]C12C(=[C]C([C]C2([C])[C])=O)[C]=O)Cl 282.10227214800005 CNP0213309 C15H19ClO3 154.0639:[C8H9O3]+H+;155.0655:[C8H9O3+H]+H+;181.077:[C10H12O3]+H+;182.0839:[C10H12O3+H]+H+;205.0748:[C12H13O3]+;206.0836:[C12H13O3]+H+;209.1072:[C12H16O3]+H+;219.0931:[C13H16O3-H]+;221.1081:[C13H16O3]+H+;222.1124:[C13H16O3+H]+H+;223.1232:[C14H19Cl]+H+;237.1034:[C14H19ClO-H]+;249.1023:[C15H19ClO-H]+;250.1055:[C15H19ClO]+;267.113:[C15H19ClO2]+H+;268.1184:[C15H19ClO2+H]+H+ UHFFFAOYSA OVKSZAXBUNVEJM 680.5489106210503 154.0639_44.0;155.0655_40.0;181.077_169.8;182.0839_749.3;205.0748_69.9;206.0836_519.5;209.1072_139.9;219.0931_119.9;221.1081_529.5;222.1124_42.0;223.1232_61.9;237.1034_139.9;249.1023_479.5;250.1055_86.9;267.113_999.0;268.1184_129.9 16 22 382 382_CNP0213309 0.004560567413544094 0.7391722213690081 InChI=1S/C10H18O9/c11-1-3-5(12)8(15)10(19-3)17-2-4-6(13)7(14)9(16)18-4/h3-16H,1-2H2 1604.0;808.0;708.0;708.0;1604.0;1168.0;1428.0;1528.0;1628.0;708.0;920.0;1080.0;720.0;820.0 2 181.077:[C]([C]O[C]([C][O])[O])O[C]([C][O])[O];205.0748:[C]1([C][O])[C]([C]([C](O[C][C][C][O])O1)[O])[O];206.0836:[C]1([C][O])[C]([C]([C](O[C][C][C][O])O1)[O])[O];207.0875:[C]1([C][O])[C]([C]([C](O[C][C][C][O])O1)[O])[O];209.1072:[C]([C][O])O[C]([C][O])O[C][C][C]([C][O])[O];219.0931:[C]1([C])[C]([C]([C](O[C][C][C]([C][O])[O])O1)[O])[O];221.1081:[C]([C][O])[C]([C]([C]O[C][C][C]([C][O])[O])[O])[O];222.1124:[C]([C][O])[C]([C]([C]O[C][C][C]([C][O])[O])[O])[O];223.1232:[C]([C][O])[C]([C]([C]O[C][C][C]([C][O])[O])[O])[O];237.1034:[C]1([C][O])[C]([C]([C](O[C][C][C]([C][O])[O])O1)[O])[O];249.1023:[C]1([C])[C][C]([C](O[C][C]2[C]([C]([C]([O])O2)[O])[O])O1)[O];250.1055:[C]1([C])[C]([C]([C](O[C][C][C]([C]([C][O])[O])[O])O1)[O])[O];267.113:[C]1([C][O])[C]([C]([C](O[C][C][C]([C]([C][O])[O])[O])O1)[O])[O];268.1184:[C]1([C][O])[C]([C]([C](O[C][C][C]([C]([C][O])[O])[O])O1)[O])[O] 282.095082156 CNP0148798 C10H18O9 181.077:[C6H10O6+2H]+H+;205.0748:[C8H14O6-H]+;206.0836:[C8H14O6]+;207.0875:[C8H14O6]+H+;209.1072:[C8H14O6+2H]+H+;219.0931:[C9H13O6+H]+H+;221.1081:[C9H16O6]+H+;222.1124:[C9H16O6+H]+H+;223.1232:[C9H16O6+2H]+H+;237.1034:[C9H16O7]+H+;249.1023:[C10H14O7+2H]+H+;250.1055:[C10H17O7]+H+;267.113:[C10H18O8]+H+;268.1184:[C10H18O8+H]+H+ UHFFFAOYSA HANDMAIZTZRPTQ 645.2957365390895 181.077_169.8;205.0748_69.9;206.0836_519.5;207.0875_93.9;209.1072_139.9;219.0931_119.9;221.1081_529.5;222.1124_42.0;223.1232_61.9;237.1034_139.9;249.1023_479.5;250.1055_86.9;267.113_999.0;268.1184_129.9 14 22 382 382_CNP0148798 0.004425554347279182 0.7391722213690081 InChI=1S/C10H18O9/c11-3-1-18-10(8(15)5(3)12)19-4-2-17-9(16)7(14)6(4)13/h3-16H,1-2H2 1604.0;808.0;708.0;708.0;1604.0;1168.0;1428.0;1528.0;1628.0;708.0;920.0;1080.0;720.0;820.0 2 181.077:[C]([C]O[C]([C][O])[O])O[C]([C][O])[O];205.0748:[C]1([C]O[C]([C]([C]1[O])[O])O[C]([C])[C][O])[O];206.0836:[C]1([C]O[C]([C]([C]1[O])[O])O[C]([C])[C][O])[O];207.0875:[C]1([C]O[C]([C]([C]1[O])[O])O[C]([C])[C][O])[O];209.1072:[C]([C])([C]([C][O])[O])O[C]([C]([C][O])[O])O[C];219.0931:[C]1[C]O[C]([C]([C]1[O])[O])O[C]([C])[C]([C][O])[O];221.1081:[C]([C])([C]([C]([C]O[C]([C])[C]([C][O])[O])[O])[O])[O];222.1124:[C]([C])([C]([C]([C]O[C]([C])[C]([C][O])[O])[O])[O])[O];223.1232:[C]([C])([C]([C]([C]O[C]([C])[C]([C][O])[O])[O])[O])[O];237.1034:[C]1([C]O[C]([C]([C]1[O])[O])O[C]([C])[C]([C][O])[O])[O];249.1023:[C]1[C]O[C]([C]([C]1)[O])O[C]2[C]O[C]([C]([C]2[O])[O])[O];250.1055:[C]1[C]O[C]([C]([C]1[O])[O])O[C]([C])[C]([C]([C][O])[O])[O];267.113:[C]1([C]O[C]([C]([C]1[O])[O])O[C]([C])[C]([C]([C][O])[O])[O])[O];268.1184:[C]1([C]O[C]([C]([C]1[O])[O])O[C]([C])[C]([C]([C][O])[O])[O])[O] 282.095082156 CNP0187943 C10H18O9 181.077:[C6H10O6+2H]+H+;205.0748:[C8H14O6-H]+;206.0836:[C8H14O6]+;207.0875:[C8H14O6]+H+;209.1072:[C8H14O6+2H]+H+;219.0931:[C9H13O6+H]+H+;221.1081:[C9H16O6]+H+;222.1124:[C9H16O6+H]+H+;223.1232:[C9H16O6+2H]+H+;237.1034:[C9H16O7]+H+;249.1023:[C10H14O7+2H]+H+;250.1055:[C10H17O7]+H+;267.113:[C10H18O8]+H+;268.1184:[C10H18O8+H]+H+ UHFFFAOYSA LGQKSQQRKHFMLI 645.2957365390895 181.077_169.8;205.0748_69.9;206.0836_519.5;207.0875_93.9;209.1072_139.9;219.0931_119.9;221.1081_529.5;222.1124_42.0;223.1232_61.9;237.1034_139.9;249.1023_479.5;250.1055_86.9;267.113_999.0;268.1184_129.9 14 22 382 382_CNP0187943 0.004424202424705642 0.7391722213690081 InChI=1S/C10H18O9/c11-3-1-18-10(6(14)5(3)13)19-8-4(12)2-17-9(16)7(8)15/h3-16H,1-2H2 1604.0;808.0;708.0;708.0;1604.0;1168.0;1428.0;1528.0;1628.0;708.0;920.0;1080.0;720.0;820.0 2 181.077:[C]([C]([C]([O])[O])[O])O[C]([C][O])O[C];205.0748:[C]1([C]O[C]([C]([C]1[O])[O])O[C][C]([C])[O])[O];206.0836:[C]1([C]O[C]([C]([C]1[O])[O])O[C][C]([C])[O])[O];207.0875:[C]1([C]O[C]([C]([C]1[O])[O])O[C][C]([C])[O])[O];209.1072:[C]([C])([C]([C][O])O[C]([C]([C][O])[O])O[C])[O];219.0931:[C]1[C]O[C]([C]([C]1[O])[O])O[C]([C]([C])[O])[C][O];221.1081:[C]([C])([C]([C]([C]O[C]([C]([C])[O])[C][O])[O])[O])[O];222.1124:[C]([C])([C]([C]([C]O[C]([C]([C])[O])[C][O])[O])[O])[O];223.1232:[C]([C])([C]([C]([C]O[C]([C]([C])[O])[C][O])[O])[O])[O];237.1034:[C]1([C]O[C]([C]([C]1[O])[O])O[C]([C]([C])[O])[C][O])[O];249.1023:[C]1[C]O[C]([C]([C]1[O])[O])O[C]2[C][C]O[C]([C]2[O])[O];250.1055:[C]1[C]O[C]([C]([C]1[O])[O])O[C]([C]([C])[O])[C]([C][O])[O];267.113:[C]1([C]O[C]([C]([C]1[O])[O])O[C]([C]([C])[O])[C]([C][O])[O])[O];268.1184:[C]1([C]O[C]([C]([C]1[O])[O])O[C]([C]([C])[O])[C]([C][O])[O])[O] 282.095082156 CNP0250193 C10H18O9 181.077:[C6H10O6+2H]+H+;205.0748:[C8H14O6-H]+;206.0836:[C8H14O6]+;207.0875:[C8H14O6]+H+;209.1072:[C8H14O6+2H]+H+;219.0931:[C9H13O6+H]+H+;221.1081:[C9H16O6]+H+;222.1124:[C9H16O6+H]+H+;223.1232:[C9H16O6+2H]+H+;237.1034:[C9H16O7]+H+;249.1023:[C10H14O7+2H]+H+;250.1055:[C10H17O7]+H+;267.113:[C10H18O8]+H+;268.1184:[C10H18O8+H]+H+ UHFFFAOYSA FVPQAMUWCNJRQW 645.2957365390895 181.077_169.8;205.0748_69.9;206.0836_519.5;207.0875_93.9;209.1072_139.9;219.0931_119.9;221.1081_529.5;222.1124_42.0;223.1232_61.9;237.1034_139.9;249.1023_479.5;250.1055_86.9;267.113_999.0;268.1184_129.9 14 22 382 382_CNP0250193 0.004422618405064122 0.721489431011513 InChI=1S/C10H18O9/c11-1-3-5(13)7(15)10(18-3)19-8-6(14)4(2-12)17-9(8)16/h3-16H,1-2H2 1604.0;1056.0;1056.0;1156.0;1604.0;1068.0;1268.0;1528.0;1628.0;708.0;920.0;1080.0;720.0;820.0 2 181.077:[C]([C][O])O[C]([C][O])O[C][C]([O])[O];205.0748:[C]([C][O])[C]([C]O[C]1[C]([C]([C]O1)[O])[O])[O];206.0836:[C]([C][O])[C]([C]O[C]1[C]([C]([C]O1)[O])[O])[O];207.0875:[C]([C][O])[C]([C]O[C]1[C]([C]([C]O1)[O])[O])[O];209.1072:[C]([C][O])O[C]([C][O])O[C][C]([C][C][O])[O];219.0931:[C]1([C])[C]([C]([C](O1)O[C][C]([C][C][O])[O])[O])[O];221.1081:[C]1([C])[C]([C]([C](O1)O[C][C]([C][C][O])[O])[O])[O];222.1124:[C]([C][O])[C]([C]([C]O[C][C]([C][C][O])[O])[O])[O];223.1232:[C]([C][O])[C]([C]([C]O[C][C]([C][C][O])[O])[O])[O];237.1034:[C]1([C][O])[C]([C]([C](O1)O[C][C]([C][C][O])[O])[O])[O];249.1023:[C]1([C])[C]([C]([C](O1)O[C]2[C]([C]([C])O[C]2[O])[O])[O])[O];250.1055:[C]1([C])[C]([C]([C](O1)O[C]([C]([C][C][O])[O])[C][O])[O])[O];267.113:[C]1([C][O])[C]([C]([C](O1)O[C]([C]([C][C][O])[O])[C][O])[O])[O];268.1184:[C]1([C][O])[C]([C]([C](O1)O[C]([C]([C][C][O])[O])[C][O])[O])[O] 282.095082156 CNP0129435 C10H18O9 181.077:[C6H10O6+2H]+H+;205.0748:[C8H13O6]+;206.0836:[C8H13O6]+H+;207.0875:[C8H13O6+H]+H+;209.1072:[C8H14O6+2H]+H+;219.0931:[C9H14O6]+H+;221.1081:[C9H14O6+2H]+H+;222.1124:[C9H16O6+H]+H+;223.1232:[C9H16O6+2H]+H+;237.1034:[C9H16O7]+H+;249.1023:[C10H14O7+2H]+H+;250.1055:[C10H17O7]+H+;267.113:[C10H18O8]+H+;268.1184:[C10H18O8+H]+H+ UHFFFAOYSA YKHKYDDELRYDNQ 629.8586991370715 181.077_169.8;205.0748_69.9;206.0836_519.5;207.0875_93.9;209.1072_139.9;219.0931_119.9;221.1081_529.5;222.1124_42.0;223.1232_61.9;237.1034_139.9;249.1023_479.5;250.1055_86.9;267.113_999.0;268.1184_129.9 14 22 382 382_CNP0129435 0.00438120698122649 0.7177705974235544 InChI=1S/C10H18O9/c11-3-2-18-10(7(15)5(3)13)19-8-6(14)4(12)1-17-9(8)16/h3-16H,1-2H2 1604.0;1056.0;1156.0;1256.0;1604.0;1068.0;1268.0;1528.0;1628.0;708.0;920.0;1080.0;720.0;820.0 2 181.077:[C]([C][O])([C](O[C])O[C][C]([O])[O])[O];205.0748:[C]1[C]O[C]([C]([C]1[O])[O])O[C][C]([C][O])[O];206.0836:[C]1[C]O[C]([C]([C]1[O])[O])O[C][C]([C][O])[O];207.0875:[C]1[C]O[C]([C]([C]1[O])[O])O[C][C]([C][O])[O];209.1072:[C]([C])([C]([C]O[C]([C]([C][O])[O])O[C])[O])[O];219.0931:[C]1[C]O[C]([C]([C]1[O])[O])O[C][C]([C]([C])[O])[O];221.1081:[C]1[C]O[C]([C]([C]1[O])[O])O[C][C]([C]([C])[O])[O];222.1124:[C]([C])([C]([C]([C]O[C][C]([C]([C])[O])[O])[O])[O])[O];223.1232:[C]([C])([C]([C]([C]O[C][C]([C]([C])[O])[O])[O])[O])[O];237.1034:[C]1([C]O[C]([C]([C]1[O])[O])O[C][C]([C]([C])[O])[O])[O];249.1023:[C]1[C]O[C]([C]([C]1[O])[O])O[C]2[C]([C][C]O[C]2[O])[O];250.1055:[C]1[C]O[C]([C]([C]1[O])[O])O[C]([C]([C]([C])[O])[O])[C][O];267.113:[C]1([C]O[C]([C]([C]1[O])[O])O[C]([C]([C]([C])[O])[O])[C][O])[O];268.1184:[C]1([C]O[C]([C]([C]1[O])[O])O[C]([C]([C]([C])[O])[O])[C][O])[O] 282.095082156 CNP0106592 C10H18O9 181.077:[C6H10O6+2H]+H+;205.0748:[C8H12O6]+H+;206.0836:[C8H12O6+H]+H+;207.0875:[C8H12O6+2H]+H+;209.1072:[C8H14O6+2H]+H+;219.0931:[C9H14O6]+H+;221.1081:[C9H14O6+2H]+H+;222.1124:[C9H16O6+H]+H+;223.1232:[C9H16O6+2H]+H+;237.1034:[C9H16O7]+H+;249.1023:[C10H14O7+2H]+H+;250.1055:[C10H17O7]+H+;267.113:[C10H18O8]+H+;268.1184:[C10H18O8+H]+H+ UHFFFAOYSA HBIRURHHLFDSPS 626.612165528485 181.077_169.8;205.0748_69.9;206.0836_519.5;207.0875_93.9;209.1072_139.9;219.0931_119.9;221.1081_529.5;222.1124_42.0;223.1232_61.9;237.1034_139.9;249.1023_479.5;250.1055_86.9;267.113_999.0;268.1184_129.9 14 22 382 382_CNP0106592 0.0043687702411959834 0.7165812754358867 InChI=1S/C10H18O9/c11-1-4-5(13)6(14)10(18-4)19-8-3(12)2-17-9(16)7(8)15/h3-16H,1-2H2 808.0;708.0;708.0;1604.0;1168.0;1428.0;1528.0;1628.0;708.0;920.0;1080.0;720.0;820.0 2 205.0748:[C]([C])([C]O[C]1[C]([C]([C]([C][O])O1)[O])[O])[O];206.0836:[C]([C])([C]O[C]1[C]([C]([C]([C][O])O1)[O])[O])[O];207.0875:[C]([C])([C]O[C]1[C]([C]([C]([C][O])O1)[O])[O])[O];209.1072:[C]([C])([C]([C][O])O[C]([C][O])O[C][C][O])[O];219.0931:[C]([C])([C]([C][O])O[C]1[C]([C]([C]([C])O1)[O])[O])[O];221.1081:[C]([C])([C]([C][O])O[C][C]([C]([C][C][O])[O])[O])[O];222.1124:[C]([C])([C]([C][O])O[C][C]([C]([C][C][O])[O])[O])[O];223.1232:[C]([C])([C]([C][O])O[C][C]([C]([C][C][O])[O])[O])[O];237.1034:[C]([C])([C]([C][O])O[C]1[C]([C]([C]([C][O])O1)[O])[O])[O];249.1023:[C]1[C]O[C]([C]([C]1O[C]2[C]([C]([C]([C])O2)[O])[O])[O])[O];250.1055:[C]([C])([C]([C]([C][O])[O])O[C]1[C]([C]([C]([C])O1)[O])[O])[O];267.113:[C]([C])([C]([C]([C][O])[O])O[C]1[C]([C]([C]([C][O])O1)[O])[O])[O];268.1184:[C]([C])([C]([C]([C][O])[O])O[C]1[C]([C]([C]([C][O])O1)[O])[O])[O] 282.095082156 CNP0232787 C10H18O9 205.0748:[C8H14O6-H]+;206.0836:[C8H14O6]+;207.0875:[C8H14O6]+H+;209.1072:[C8H14O6+2H]+H+;219.0931:[C9H13O6+H]+H+;221.1081:[C9H16O6]+H+;222.1124:[C9H16O6+H]+H+;223.1232:[C9H16O6+2H]+H+;237.1034:[C9H16O7]+H+;249.1023:[C10H14O7+2H]+H+;250.1055:[C10H17O7]+H+;267.113:[C10H18O8]+H+;268.1184:[C10H18O8+H]+H+ UHFFFAOYSA XAQWBYJKZNCZPL 625.5738900280978 205.0748_69.9;206.0836_519.5;207.0875_93.9;209.1072_139.9;219.0931_119.9;221.1081_529.5;222.1124_42.0;223.1232_61.9;237.1034_139.9;249.1023_479.5;250.1055_86.9;267.113_999.0;268.1184_129.9 13 22 382 382_CNP0232787 0.004365325271601917 0.7165812754358867 InChI=1S/C10H18O9/c11-1-3-5(13)6(14)10(18-3)19-8-4(2-12)17-9(16)7(8)15/h3-16H,1-2H2 808.0;708.0;708.0;1604.0;1168.0;1428.0;1528.0;1628.0;708.0;920.0;1080.0;720.0;820.0 2 205.0748:[C]1([C][O])[C]([C]([C](O1)O[C][C][C][O])[O])[O];206.0836:[C]1([C][O])[C]([C]([C](O1)O[C][C][C][O])[O])[O];207.0875:[C]1([C][O])[C]([C]([C](O1)O[C][C][C][O])[O])[O];209.1072:[C]([C][O])O[C]([C][O])O[C]([C][C][O])[C][O];219.0931:[C]1([C])[C]([C]([C](O1)O[C]([C][C][O])[C][O])[O])[O];221.1081:[C]([C][O])[C]([C]([C]O[C]([C][C][O])[C][O])[O])[O];222.1124:[C]([C][O])[C]([C]([C]O[C]([C][C][O])[C][O])[O])[O];223.1232:[C]([C][O])[C]([C]([C]O[C]([C][C][O])[C][O])[O])[O];237.1034:[C]1([C][O])[C]([C]([C](O1)O[C]([C][C][O])[C][O])[O])[O];249.1023:[C]1([C])[C]([C]([C](O1)O[C]2[C]([C])O[C]([C]2[O])[O])[O])[O];250.1055:[C]1([C])[C]([C]([C](O1)O[C]([C][C][O])[C]([C][O])[O])[O])[O];267.113:[C]1([C][O])[C]([C]([C](O1)O[C]([C][C][O])[C]([C][O])[O])[O])[O];268.1184:[C]1([C][O])[C]([C]([C](O1)O[C]([C][C][O])[C]([C][O])[O])[O])[O] 282.095082156 CNP0237279 C10H18O9 205.0748:[C8H14O6-H]+;206.0836:[C8H14O6]+;207.0875:[C8H14O6]+H+;209.1072:[C8H14O6+2H]+H+;219.0931:[C9H13O6+H]+H+;221.1081:[C9H16O6]+H+;222.1124:[C9H16O6+H]+H+;223.1232:[C9H16O6+2H]+H+;237.1034:[C9H16O7]+H+;249.1023:[C10H14O7+2H]+H+;250.1055:[C10H17O7]+H+;267.113:[C10H18O8]+H+;268.1184:[C10H18O8+H]+H+ UHFFFAOYSA ODBYQUUVPXHMFN 625.5738900280978 205.0748_69.9;206.0836_519.5;207.0875_93.9;209.1072_139.9;219.0931_119.9;221.1081_529.5;222.1124_42.0;223.1232_61.9;237.1034_139.9;249.1023_479.5;250.1055_86.9;267.113_999.0;268.1184_129.9 13 22 382 382_CNP0237279 0.004368359580793802 0.6933826873538584 InChI=1S/C16H14N2O3/c1-9(21-2)10-5-3-7-12-14(10)17-13-8-4-6-11(16(19)20)15(13)18-12/h3-9H,1-2H3,(H,19,20) 1584.0;1572.0;1584.0;1584.0;1684.0;1784.0;708.0;808.0;908.0;2448.0;348.0;1103.0;1203.0;743.0;843.0 2 79.022:[c]([c][c])[c][C]=O;154.0639:[c]1[c][c]c2c([c]1)nc([c][c])[c]n2;155.0655:[c]1[c][c]c2c(c1[C][C])n[c][c]n2;181.077:[c]1[c][c]c2c(c1[C][C])nc([c][c])[c]n2;182.0839:[c]1[c][c]c2c(c1[C][C])nc([c][c])[c]n2;183.0882:[c]1[c][c]c2c(c1[C][C])nc([c][c])[c]n2;205.0748:[c]1[c][c]c2c(c1[C][C])nc3[c][c][c][c]c3n2;206.0836:[c]1[c][c]c2c(c1[C][C])nc3[c][c][c][c]c3n2;207.0875:[c]1[c][c]c2c(c1[C][C])nc3[c][c][c][c]c3n2;219.0931:[c]([c][c][c]n[c]c([c])[C]([C])O[C])[c]C(=O)[O];237.1034:[c]1[c][c]c2c(c1[C]([C])O[C])nc3[c][c][c][c]c3n2;249.1023:[c]1[c][c]c2c(c1[C]([C])O[C])nc3[c][c][c]c(c3n2)[C];250.1055:[c]1[c][c]c2c(c1[C]([C])O[C])nc3[c][c][c]c(c3n2)[C];267.113:[c]1[c][c]c2c(c1[C]([C])O[C])nc3[c][c][c]c(c3n2)[C][O];268.1184:[c]1[c][c]c2c(c1[C]([C])O[C])nc3[c][c][c]c(c3n2)[C][O] 282.100442308 CNP0132370 C16H14N2O3 79.022:[C5H2O]+H+;154.0639:[C10H5N2]+H+;155.0655:[C10H6N2]+H+;181.077:[C12H8N2]+H+;182.0839:[C12H8N2+H]+H+;183.0882:[C12H8N2+2H]+H+;205.0748:[C14H8N2]+H+;206.0836:[C14H8N2+H]+H+;207.0875:[C14H8N2+2H]+H+;219.0931:[C12H12NO3]+H+;237.1034:[C15H12N2O]+H+;249.1023:[C16H12N2O]+H+;250.1055:[C16H12N2O+H]+H+;267.113:[C16H14N2O2]+H+;268.1184:[C16H14N2O2+H]+H+ UHFFFAOYSA TVFJHRBUWCSCPK 605.321573246856 79.022_40.0;154.0639_44.0;155.0655_40.0;181.077_169.8;182.0839_749.3;183.0882_139.9;205.0748_69.9;206.0836_519.5;207.0875_93.9;219.0931_119.9;237.1034_139.9;249.1023_479.5;250.1055_86.9;267.113_999.0;268.1184_129.9 15 22 382 382_CNP0132370 0.004762351439807438 0.6767045702376633 InChI=1S/C16H14N2O3/c1-9(19)10-5-3-7-12-14(10)17-13-8-4-6-11(15(13)18-12)16(20)21-2/h3-9,19H,1-2H3 1584.0;1572.0;1584.0;896.0;1684.0;1784.0;708.0;708.0;808.0;2448.0;1303.0;1103.0;1103.0;743.0;843.0 2 79.022:[c]([c][c])[c][C]=O;154.0639:[c]1[c][c]c2c([c]1)nc([c][c])[c]n2;155.0655:[c]1[c][c]c2c(c1[C][C])n[c][c]n2;181.077:[c]1[c][c]c2c([c]1)nc3[c][c][c][c]c3n2;182.0839:[c]1[c][c]c2c(c1[C][C])nc([c][c])[c]n2;183.0882:[c]1[c][c]c2c(c1[C][C])nc([c][c])[c]n2;205.0748:[c]1[c][c]c2c(c1[C][C])nc3[c][c][c][c]c3n2;206.0836:[c]1[c][c]c2c(c1[C][C])nc3[c][c][c][c]c3n2;207.0875:[c]1[c][c]c2c(c1[C][C])nc3[c][c][c][c]c3n2;219.0931:[c]([c][c][c]n[c]c([c])[C]([C])[O])[c]C(=O)O[C];237.1034:[c]1[c][c]c2c(c1[C]([C])[O])nc3[c][c][c]c(c3n2)[C];249.1023:[c]1[c][c]c2c(c1[C][C])nc3[c][c][c]c(c3n2)[C]O[C];250.1055:[c]1[c][c]c2c(c1[C][C])nc3[c][c][c]c(c3n2)[C]O[C];267.113:[c]1[c][c]c2c(c1[C]([C])[O])nc3[c][c][c]c(c3n2)[C]O[C];268.1184:[c]1[c][c]c2c(c1[C]([C])[O])nc3[c][c][c]c(c3n2)[C]O[C] 282.100442308 CNP0187642 C16H14N2O3 79.022:[C5H2O]+H+;154.0639:[C10H5N2]+H+;155.0655:[C10H6N2]+H+;181.077:[C12H6N2+2H]+H+;182.0839:[C12H8N2+H]+H+;183.0882:[C12H8N2+2H]+H+;205.0748:[C14H9N2]+;206.0836:[C14H9N2]+H+;207.0875:[C14H9N2+H]+H+;219.0931:[C12H12NO3]+H+;237.1034:[C15H10N2O+2H]+H+;249.1023:[C16H13N2O]+;250.1055:[C16H13N2O]+H+;267.113:[C16H14N2O2]+H+;268.1184:[C16H14N2O2+H]+H+ UHFFFAOYSA CMJFOBNRYRSQGE 590.7616133925103 79.022_40.0;154.0639_44.0;155.0655_40.0;181.077_169.8;182.0839_749.3;183.0882_139.9;205.0748_69.9;206.0836_519.5;207.0875_93.9;219.0931_119.9;237.1034_139.9;249.1023_479.5;250.1055_86.9;267.113_999.0;268.1184_129.9 15 22 382 382_CNP0187642 0.004706259087135007 0.6696606815357661 InChI=1S/C16H14N2O3/c1-2-21-16-7-6-12(10-15(16)18(19)20)13-9-14-5-3-4-8-17(14)11-13/h3-11H,2H2,1H3 1324.0;1224.0;1224.0;1629.0;1729.0;1225.0;1325.0;2550.0;2649.0;305.0;1314.0;1214.0;607.0;707.0 2 130.0667:[c]1[c][c]c2[c]c([c]n2[c]1)-[c];154.0639:[c]1[c][c]c2[c]c([c]n2[c]1)-c([c])[c];155.0655:[c]1[c][c]c2[c]c([c]n2[c]1)-c([c])[c];181.077:[c]1[c][c]c2[c]c([c]n2[c]1)-c([c][c])[c][c];182.0839:[c]1[c][c]c2[c]c([c]n2[c]1)-c([c][c])[c][c];205.0748:[C]([C])Oc1[c][c]c([c]c1N(=O)=O)-c([c])[c];206.0836:[C]([C])Oc1[c][c]c([c]c1N(=O)=O)-c([c])[c];207.0875:[C]([C])Oc([c])c([c]c([c])-[c][c][n])N(=O)=O;219.0931:[C]([C])Oc1[c][c]c([c]c1N(=O)=O)-[c][c][c][c];237.1034:[C]([C])Oc1[c][c]c([c][c]1)-c2[c]c3[c][c][c][c]n3[c]2;249.1023:[C]([C])Oc1[c][c]c([c]c1[N])-c2[c]c3[c][c][c][c]n3[c]2;250.1055:[C]([C])Oc1[c][c]c([c]c1[N])-c2[c]c3[c][c][c][c]n3[c]2;267.113:[C]([C])Oc1[c][c]c([c]c1N=O)-c2[c]c3[c][c][c][c]n3[c]2;268.1184:[C]([C])Oc1[c][c]c([c]c1N=O)-c2[c]c3[c][c][c][c]n3[c]2 282.100442308 CNP0369243 C16H14N2O3 130.0667:[C9H6N+H]+H+;154.0639:[C11H8N]+;155.0655:[C11H8N]+H+;181.077:[C13H9N+H]+H+;182.0839:[C13H9N+2H]+H+;205.0748:[C11H10NO3]+H+;206.0836:[C11H10NO3+H]+H+;207.0875:[C10H9N2O3+H]+H+;219.0931:[C12H10NO3+2H]+H+;237.1034:[C16H14NO]+H+;249.1023:[C16H14N2O-H]+;250.1055:[C16H14N2O]+;267.113:[C16H14N2O2]+H+;268.1184:[C16H14N2O2+H]+H+ UHFFFAOYSA UFDWCWSDNGBDGK 584.612313924016 130.0667_84.9;154.0639_44.0;155.0655_40.0;181.077_169.8;182.0839_749.3;205.0748_69.9;206.0836_519.5;207.0875_93.9;219.0931_119.9;237.1034_139.9;249.1023_479.5;250.1055_86.9;267.113_999.0;268.1184_129.9 14 22 382 382_CNP0369243 0.004405272929812753 0.6683262764976836 InChI=1S/C10H18O9/c11-1-4(13)7(15)5(14)3-18-10-9(17)8(16)6(2-12)19-10/h1,4-10,12-17H,2-3H2 920.0;1080.0;720.0;1156.0;820.0;1256.0;708.0;808.0;908.0;1168.0;808.0 2 181.077:[C]([C]O[C]([C][O])[O])([C]([C][O])[O])[O];182.0839:[C]([C]O[C]([C][O])[O])([C]([C][O])[O])[O];205.0748:[C]([C]O[C]1[C]([C]([C]([C])O1)[O])[O])([C][O])[O];206.0836:[C]([C]O[C]1[C]([C]([C]([C])O1)[O])[O])([C][O])[O];207.0875:[C]([C]O[C]1[C]([C]([C]([C])O1)[O])[O])([C][O])[O];209.1072:[C]([C]O[C][C]([C]([C][C][O])[O])[O])([C][O])[O];237.1034:[C]([C]O[C]1[C]([C]([C]([C])O1)[O])[O])([C]([C][O])[O])[O];249.1023:[C]([C]=O)[C]([C]([C]O[C]1[C]([C]([C]([C])O1)[O])[O])[O])[O];250.1055:[C]([C]=O)([C]([C]([C]O[C][C]([C]([C][C])[O])[O])[O])[O])[O];267.113:[C]([C]=O)([C]([C]([C]O[C][C]([C]([C][C][O])[O])[O])[O])[O])[O];268.1184:[C]([C]=O)([C]([C]([C]O[C][C]([C]([C][C][O])[O])[O])[O])[O])[O] 282.095082156 CNP0148893 C10H18O9 181.077:[C6H11O6+H]+H+;182.0839:[C6H11O6+2H]+H+;205.0748:[C8H12O6]+H+;206.0836:[C8H12O6+H]+H+;207.0875:[C8H12O6+2H]+H+;209.1072:[C8H15O6+H]+H+;237.1034:[C9H15O7+H]+H+;249.1023:[C10H14O7+2H]+H+;250.1055:[C10H17O7]+H+;267.113:[C10H18O8]+H+;268.1184:[C10H18O8+H]+H+ UHFFFAOYSA BKTHPEZTBMTHCL 583.4473812371571 181.077_169.8;182.0839_749.3;205.0748_69.9;206.0836_519.5;207.0875_93.9;209.1072_139.9;237.1034_139.9;249.1023_479.5;250.1055_86.9;267.113_999.0;268.1184_129.9 11 22 382 382_CNP0148893 0.004254003080107424 0.6683262764976836 InChI=1S/C10H18O9/c11-1-4(13)7(15)6(2-12)19-10-9(17)8(16)5(14)3-18-10/h1,4-10,12-17H,2-3H2 920.0;1080.0;720.0;1156.0;820.0;1256.0;708.0;808.0;908.0;1168.0;808.0 2 181.077:[C]([C][O])([C]([C][O])[O])O[C]([C][O])[O];182.0839:[C]([C][O])([C]([C][O])[O])O[C]([C][O])[O];205.0748:[C]1([C]O[C]([C]([C]1[O])[O])O[C]([C])[C][O])[O];206.0836:[C]1([C]O[C]([C]([C]1[O])[O])O[C]([C])[C][O])[O];207.0875:[C]1([C]O[C]([C]([C]1[O])[O])O[C]([C])[C][O])[O];209.1072:[C]([C])([C]([C]([C]O[C]([C][O])[C][O])[O])[O])[O];237.1034:[C]1([C]O[C]([C]([C]1[O])[O])O[C]([C])[C]([C][O])[O])[O];249.1023:[C]([C]=O)[C]([C]([C])O[C]1[C]([C]([C]([C]O1)[O])[O])[O])[O];250.1055:[C]([C]=O)([C]([C]([C])O[C][C]([C]([C]([C])[O])[O])[O])[O])[O];267.113:[C]([C]=O)([C]([C]([C][O])O[C][C]([C]([C]([C])[O])[O])[O])[O])[O];268.1184:[C]([C]=O)([C]([C]([C][O])O[C][C]([C]([C]([C])[O])[O])[O])[O])[O] 282.095082156 CNP0162810 C10H18O9 181.077:[C6H11O6+H]+H+;182.0839:[C6H11O6+2H]+H+;205.0748:[C8H12O6]+H+;206.0836:[C8H12O6+H]+H+;207.0875:[C8H12O6+2H]+H+;209.1072:[C8H15O6+H]+H+;237.1034:[C9H15O7+H]+H+;249.1023:[C10H14O7+2H]+H+;250.1055:[C10H17O7]+H+;267.113:[C10H18O8]+H+;268.1184:[C10H18O8+H]+H+ UHFFFAOYSA SQNRKWHRVIAKLP 583.4473812371571 181.077_169.8;182.0839_749.3;205.0748_69.9;206.0836_519.5;207.0875_93.9;209.1072_139.9;237.1034_139.9;249.1023_479.5;250.1055_86.9;267.113_999.0;268.1184_129.9 11 22 382 382_CNP0162810 0.004255762831930672 0.6683262764976836 InChI=1S/C10H18O9/c11-1-4(13)9(5(14)2-12)19-10-8(17)7(16)6(15)3-18-10/h1,4-10,12-17H,2-3H2 920.0;1080.0;720.0;1156.0;820.0;1256.0;708.0;808.0;908.0;1168.0;808.0 2 181.077:[C]([C][O])([C]([C][O])O[C]([C][O])[O])[O];182.0839:[C]([C][O])([C]([C][O])O[C]([C][O])[O])[O];205.0748:[C]([C])([C]O[C]1[C]([C]([C]([C]O1)[O])[O])[O])[O];206.0836:[C]([C])([C]O[C]1[C]([C]([C]([C]O1)[O])[O])[O])[O];207.0875:[C]([C])([C]O[C]1[C]([C]([C]([C]O1)[O])[O])[O])[O];209.1072:[C]([C][O])([C]O[C][C]([C]([C]([C])[O])[O])[O])[O];237.1034:[C]([C])([C]([C][O])O[C]1[C]([C]([C]([C]O1)[O])[O])[O])[O];249.1023:[C]([C]=O)[C]([C]([C])[O])O[C]1[C]([C]([C]([C]O1)[O])[O])[O];250.1055:[C]([C]=O)([C]([C]([C])[O])O[C][C]([C]([C]([C])[O])[O])[O])[O];267.113:[C]([C]=O)([C]([C]([C][O])[O])O[C][C]([C]([C]([C])[O])[O])[O])[O];268.1184:[C]([C]=O)([C]([C]([C][O])[O])O[C][C]([C]([C]([C])[O])[O])[O])[O] 282.095082156 CNP0218383 C10H18O9 181.077:[C6H11O6+H]+H+;182.0839:[C6H11O6+2H]+H+;205.0748:[C8H12O6]+H+;206.0836:[C8H12O6+H]+H+;207.0875:[C8H12O6+2H]+H+;209.1072:[C8H15O6+H]+H+;237.1034:[C9H15O7+H]+H+;249.1023:[C10H14O7+2H]+H+;250.1055:[C10H17O7]+H+;267.113:[C10H18O8]+H+;268.1184:[C10H18O8+H]+H+ UHFFFAOYSA AKFASBOHJPPIRI 583.4473812371571 181.077_169.8;182.0839_749.3;205.0748_69.9;206.0836_519.5;207.0875_93.9;209.1072_139.9;237.1034_139.9;249.1023_479.5;250.1055_86.9;267.113_999.0;268.1184_129.9 11 22 382 382_CNP0218383 0.0042550899005534765 0.6683262764976836 InChI=1S/C10H18O9/c11-1-4(14)9(5(15)2-12)19-10-8(17)7(16)6(3-13)18-10/h1,4-10,12-17H,2-3H2 920.0;1080.0;720.0;1156.0;820.0;1256.0;708.0;808.0;908.0;1168.0;808.0 2 181.077:[C]([C][O])([C]([C][O])O[C]([C][O])[O])[O];182.0839:[C]([C][O])([C]([C][O])O[C]([C][O])[O])[O];205.0748:[C]([C])([C]O[C]1[C]([C]([C]([C][O])O1)[O])[O])[O];206.0836:[C]([C])([C]O[C]1[C]([C]([C]([C][O])O1)[O])[O])[O];207.0875:[C]([C])([C]O[C]1[C]([C]([C]([C][O])O1)[O])[O])[O];209.1072:[C]([C][O])([C]O[C][C]([C]([C][C][O])[O])[O])[O];237.1034:[C]([C])([C]([C][O])O[C]1[C]([C]([C]([C][O])O1)[O])[O])[O];249.1023:[C]([C]=O)([C]([C]([C])[O])O[C]1[C]([C]([C]([C])O1)[O])[O])[O];250.1055:[C]([C]=O)([C]([C]([C])[O])O[C][C]([C]([C][C][O])[O])[O])[O];267.113:[C]([C]=O)([C]([C]([C][O])[O])O[C][C]([C]([C][C][O])[O])[O])[O];268.1184:[C]([C]=O)([C]([C]([C][O])[O])O[C][C]([C]([C][C][O])[O])[O])[O] 282.095082156 CNP0282480 C10H18O9 181.077:[C6H11O6+H]+H+;182.0839:[C6H11O6+2H]+H+;205.0748:[C8H12O6]+H+;206.0836:[C8H12O6+H]+H+;207.0875:[C8H12O6+2H]+H+;209.1072:[C8H15O6+H]+H+;237.1034:[C9H15O7+H]+H+;249.1023:[C10H14O7+2H]+H+;250.1055:[C10H17O7]+H+;267.113:[C10H18O8]+H+;268.1184:[C10H18O8+H]+H+ UHFFFAOYSA ZWBMPCZJKOBZLF 583.4473812371571 181.077_169.8;182.0839_749.3;205.0748_69.9;206.0836_519.5;207.0875_93.9;209.1072_139.9;237.1034_139.9;249.1023_479.5;250.1055_86.9;267.113_999.0;268.1184_129.9 11 22 382 382_CNP0282480 0.004257091148432213 0.6554368651063623 InChI=1S/C11H14N4O5/c16-2-6-8(18)9(19)11(20-6)15-4-14-7-5(17)1-12-3-13-10(7)15/h3-4,6,8-9,11,16,18-19H,1-2H2,(H,12,13) 1058.0;1404.0;1504.0;1373.0;1068.0;1168.0;1268.0;1639.0;1056.0;920.0;1080.0;720.0;820.0 2 79.022:c1([c]n[c]n1)[N];181.077:c1([c]n[c]n1[C]([C][O])[O])[N][C]=N[C];182.0839:c1([c]n[c]n1[C]([C][O])[O])[N][C]=N[C];183.0882:[C]([C][O])[C]([C]([C]n1[c]n[c][c]1)[O])[O];205.0748:C1([C]N=[C][N]c2c1n[c]n2[C][C]([C])[O])=O;206.0836:C1([C]N=[C][N]c2c1n[c]n2[C][C]([C])[O])=O;207.0875:C1([C]N=[C][N]c2c1n[c]n2[C][C]([C])[O])=O;209.1072:[C]1[C]N=[C][N]c2c1n[c]n2[C]O[C][C][O];237.1034:[C]1([C])[C]([C]([C](n2[c]n[c]c2[N][C]=N[C])O1)[O])[O];249.1023:C1([C]N=[C][N]c2c1n[c]n2[C]3[C]([C][C]([C])O3)[O])=O;250.1055:C1([C]N=[C][N]c2c1n[c]n2[C][C]([C]([C][C])[O])[O])=O;267.113:C1([C]N=[C][N]c2c1n[c]n2[C][C]([C]([C][C][O])[O])[O])=O;268.1184:C1([C]N=[C][N]c2c1n[c]n2[C][C]([C]([C][C][O])[O])[O])=O 282.096419548 CNP0027629 C11H14N4O5 79.022:[C3H2N3-H]+;181.077:[C7H8N4O2]+H+;182.0839:[C7H8N4O2+H]+H+;183.0882:[C8H10N2O3]+H+;205.0748:[C9H8N4O2]+H+;206.0836:[C9H8N4O2+H]+H+;207.0875:[C9H8N4O2+2H]+H+;209.1072:[C9H10N4O2+2H]+H+;237.1034:[C10H12N4O3]+H+;249.1023:[C11H10N4O3+2H]+H+;250.1055:[C11H13N4O3]+H+;267.113:[C11H14N4O4]+H+;268.1184:[C11H14N4O4+H]+H+ UHFFFAOYSA PICFAMQFTUCMDC 572.1949532144788 79.022_40.0;181.077_169.8;182.0839_749.3;183.0882_139.9;205.0748_69.9;206.0836_519.5;207.0875_93.9;209.1072_139.9;237.1034_139.9;249.1023_479.5;250.1055_86.9;267.113_999.0;268.1184_129.9 13 22 382 382_CNP0027629 0.004307276829744624 0.6487345702455218 InChI=1S/C10H18O9/c11-1-4(13)7(15)6(2-12)19-10-9(17)8(16)5(14)3-18-10/h2,4-11,13-17H,1,3H2 920.0;1080.0;720.0;1156.0;820.0;1256.0;908.0;1068.0;1168.0;1639.0;808.0 2 181.077:[C]([C][O])([C]([C]O[C]([C][O])[O])[O])[O];182.0839:[C]([C][O])([C]([C]O[C]([C][O])[O])[O])[O];205.0748:[C]1[C]O[C]([C]([C]1[O])[O])O[C]([C]=O)[C][O];206.0836:[C]([C])([C]([C]([C]O[C]([C]=O)[C][O])[O])[O])[O];207.0875:[C]([C])([C]([C]([C]O[C]([C]=O)[C][O])[O])[O])[O];209.1072:[C]([C][O])([C]([C]([C])O[C]([C][O])O[C])[O])[O];237.1034:[C]([C])([C]([C]O[C]1[C]([C]([C]([C]O1)[O])[O])[O])[O])[O];249.1023:[C]([C])[C]([C]([C]=O)O[C]1[C]([C]([C]([C]O1)[O])[O])[O])[O];250.1055:[C]([C])([C]([C]([C]=O)O[C][C]([C]([C]([C])[O])[O])[O])[O])[O];267.113:[C]([C][O])([C]([C]([C]=O)O[C][C]([C]([C]([C])[O])[O])[O])[O])[O];268.1184:[C]([C][O])([C]([C]([C]=O)O[C][C]([C]([C]([C])[O])[O])[O])[O])[O] 282.095082156 CNP0215109 C10H18O9 181.077:[C6H11O6+H]+H+;182.0839:[C6H11O6+2H]+H+;205.0748:[C8H10O6+2H]+H+;206.0836:[C8H13O6]+H+;207.0875:[C8H13O6+H]+H+;209.1072:[C8H14O6+2H]+H+;237.1034:[C9H15O7+H]+H+;249.1023:[C10H14O7+2H]+H+;250.1055:[C10H17O7]+H+;267.113:[C10H18O8]+H+;268.1184:[C10H18O8+H]+H+ UHFFFAOYSA FAXWMPSCKRTWTN 566.3438644239423 181.077_169.8;182.0839_749.3;205.0748_69.9;206.0836_519.5;207.0875_93.9;209.1072_139.9;237.1034_139.9;249.1023_479.5;250.1055_86.9;267.113_999.0;268.1184_129.9 11 22 382 382_CNP0215109 0.004203678044312283 0.6388447525457382 InChI=1S/C10H18O9/c11-3-1-17-10(8(15)5(3)12)18-2-4-6(13)7(14)9(16)19-4/h3-16H,1-2H2 920.0;1080.0;720.0;1604.0;820.0;808.0;708.0;708.0;1604.0;1168.0;708.0 2 181.077:[C]([C]O[C]([C][O])[O])O[C]([C][O])[O];205.0748:[C]1([C]O[C]([C]([C]1[O])[O])O[C][C][C][O])[O];206.0836:[C]1([C]O[C]([C]([C]1[O])[O])O[C][C][C][O])[O];207.0875:[C]1([C]O[C]([C]([C]1[O])[O])O[C][C][C][O])[O];209.1072:[C]([C]O[C]([C]([C][O])[O])O[C])[C]([C][O])[O];219.0931:[C]1[C]O[C]([C]([C]1[O])[O])O[C][C][C]([C][O])[O];237.1034:[C]1([C]O[C]([C]([C]1[O])[O])O[C][C][C]([C][O])[O])[O];249.1023:[C]1[C]O[C]([C]([C]1)[O])O[C][C]2[C]([C]([C]([O])O2)[O])[O];250.1055:[C]([C])[C]([C]([C]O[C][C]1[C]([C]([C]([O])O1)[O])[O])[O])[O];267.113:[C]([C])([C]([C]([C]O[C][C]1[C]([C]([C]([O])O1)[O])[O])[O])[O])[O];268.1184:[C]([C])([C]([C]([C]O[C][C]1[C]([C]([C]([O])O1)[O])[O])[O])[O])[O] 282.095082156 CNP0202799 C10H18O9 181.077:[C6H10O6+2H]+H+;205.0748:[C8H14O6-H]+;206.0836:[C8H14O6]+;207.0875:[C8H14O6]+H+;209.1072:[C8H14O6+2H]+H+;219.0931:[C9H13O6+H]+H+;237.1034:[C9H16O7]+H+;249.1023:[C10H14O7+2H]+H+;250.1055:[C10H17O7]+H+;267.113:[C10H18O8]+H+;268.1184:[C10H18O8+H]+H+ UHFFFAOYSA NXRFRJQIYCYJKT 557.7100751495029 181.077_169.8;205.0748_69.9;206.0836_519.5;207.0875_93.9;209.1072_139.9;219.0931_119.9;237.1034_139.9;249.1023_479.5;250.1055_86.9;267.113_999.0;268.1184_129.9 11 22 382 382_CNP0202799 0.004163623016770987 0.6382478219651785 InChI=1S/C13H15FN2O4/c14-7-2-1-3-8(4-7)16-13(17)20-10-6-19-11-9(15)5-18-12(10)11/h1-4,9-12H,5-6,15H2,(H,16,17) 765.0;973.0;1392.0;2132.0;1684.0;1192.0;1292.0;1392.0;1684.0;1380.0;989.0;1080.0;720.0;820.0 2 130.0667:[C]1[C]O[C]2[C]([C]O[C]12)[O];155.0655:[C]1([C]O[C]2[C]([C]O[C]12)O[C])[N];181.077:[c]1[c][c]c([c][c]1)N=C([O])O[C][C][O];182.0839:[c]([c])c([c])N=C([O])O[C]1[C]O[C][C]1;183.0882:[C]1([C]O[C]2[C]([C]O[C]12)O[C]=N[c])[N];205.0748:[c]1[c][c]c([c][c]1)N=C([O])O[C]2[C]O[C][C]2;206.0836:[c]1[c][c]c([c][c]1)N=C([O])O[C]2[C]O[C][C]2;207.0875:[c]1[c][c]c([c][c]1)N=C([O])O[C]2[C]O[C][C]2;222.1124:[c]([c])c([c])N=[C]O[C]1[C]O[C]2[C]([C]O[C]12)[N];237.1034:[c]1[c][c]c([c][c]1)N=C([O])O[C]2[C]O[C][C]2O[C];249.1023:[c]1[c][c]c([c][c]1)N=C([O])O[C]2[C]O[C]3[C][C]O[C]23;250.1055:[c]1[c][c]c([c]c1F)N=[C]O[C]2[C]O[C]([C]([C])[N])[C]2;267.113:[c]1[c][c]c([c]c1F)N=C([O])O[C]2[C]O[C]([C]([C])[N])[C]2;268.1184:[c]1[c][c]c([c]c1F)N=C([O])O[C]2[C]O[C]([C]([C])[N])[C]2 282.10158518000003 CNP0010528 C13H15FN2O4 130.0667:[C6H8O3+H]+H+;155.0655:[C7H9NO3]+;181.077:[C9H8NO3+2H]+H+;182.0839:[C9H9NO3+2H]+H+;183.0882:[C8H9N2O3+H]+H+;205.0748:[C11H10NO3]+H+;206.0836:[C11H10NO3+H]+H+;207.0875:[C11H10NO3+2H]+H+;222.1124:[C11H12N2O3+H]+H+;237.1034:[C12H12NO4+2H]+H+;249.1023:[C13H12NO4+2H]+H+;250.1055:[C13H14FN2O2]+H+;267.113:[C13H15FN2O3]+H+;268.1184:[C13H15FN2O3+H]+H+ UHFFFAOYSA LUQVOMHSYFZMFI 557.1889560550494 130.0667_84.9;155.0655_40.0;181.077_169.8;182.0839_749.3;183.0882_139.9;205.0748_69.9;206.0836_519.5;207.0875_93.9;222.1124_42.0;237.1034_139.9;249.1023_479.5;250.1055_86.9;267.113_999.0;268.1184_129.9 14 22 382 382_CNP0010528 0.004221480779820623 0.6372993944442727 InChI=1S/C16H14N2O3/c1-2-21-15(19)9-14-16(20)18-13-8-11-6-4-3-5-10(11)7-12(13)17-14/h3-8H,2,9H2,1H3,(H,18,20) 2142.0;1934.0;1018.0;918.0;1001.0;1001.0;1101.0;2141.0;2241.0;1224.0;2241.0;1496.0;1586.0;1486.0;743.0;843.0 2 79.022:c([c])(c([c])[n])[n];130.0667:[c]([c])c1[c]c([c][c]c1[c])[n];154.0639:[c]1[c][c]c2[c]c(c([c]c2[c]1)[n])[n];155.0655:[c]1[c][c]c2[c]c(c([c]c2[c]1)[n])[n];181.077:[c]1[c][c]c2[c]c(c([c]c2[c]1)[n])n[c][C];182.0839:[c]1[c][c]c2[c]c(c([c]c2[c]1)[n])n[c][C];183.0882:[c]1[c][c]c2[c]c(c([c]c2[c]1)[n])n[c][C];205.0748:[C]([C])OC([C]c(c=O)n[c][c][c][c][c])=O;206.0836:[C]([C])OC([C]c(c=O)n[c][c][c][c][c])=O;207.0875:[C]([C])OC([C]c1c(nc([c])c([c])n1)=O)=O;219.0931:[C]([C])OC([C]c(c=O)n[c][c][c][c][c][c])=O;237.1034:[C]([C])O[C][C][c]nc1[c]c2[c][c][c][c]c2[c]c1[n];249.1023:[C]([C])O[C][C]c1[c]nc2[c]c3[c][c][c][c]c3[c]c2n1;250.1055:[C]([C])O[C][C]c1[c]nc2[c]c3[c][c][c][c]c3[c]c2n1;267.113:[C]([C])O[C][C]c1c(nc2[c]c3[c][c][c][c]c3[c]c2n1)=O;268.1184:[C]([C])O[C][C]c1c(nc2[c]c3[c][c][c][c]c3[c]c2n1)=O 282.100442308 CNP0279508 C16H14N2O3 79.022:[C4H3N2]+;130.0667:[C9H6N+H]+H+;154.0639:[C10H7N2-H]+;155.0655:[C10H7N2]+;181.077:[C12H9N2]+;182.0839:[C12H9N2]+H+;183.0882:[C12H9N2+H]+H+;205.0748:[C11H10NO3]+H+;206.0836:[C11H10NO3+H]+H+;207.0875:[C10H10N2O3]+H+;219.0931:[C12H11NO3+H]+H+;237.1034:[C15H14N2O-H]+;249.1023:[C16H14N2O-H]+;250.1055:[C16H14N2O]+;267.113:[C16H14N2O2]+H+;268.1184:[C16H14N2O2+H]+H+ UHFFFAOYSA HJMIJCHXVKODHE 556.3609808985652 79.022_40.0;130.0667_84.9;154.0639_44.0;155.0655_40.0;181.077_169.8;182.0839_749.3;183.0882_139.9;205.0748_69.9;206.0836_519.5;207.0875_93.9;219.0931_119.9;237.1034_139.9;249.1023_479.5;250.1055_86.9;267.113_999.0;268.1184_129.9 16 22 382 382_CNP0279508 0.004475764445351982 0.6332379545702589 InChI=1S/C11H14N4O5/c1-14-5-2-3-7(17)15(10(5)12-13-14)11-9(19)8(18)6(4-16)20-11/h2-3,6,8-9,11,16,18-19H,4H2,1H3 1222.0;1604.0;1768.0;1868.0;1068.0;1168.0;1268.0;1639.0;1013.0;920.0;1080.0;720.0;820.0 2 79.022:c1([c])[c]nnn1;155.0655:c1([c]n([C])nn1)n(c=O)[C][O];181.077:c([c])(n(c1[c]n([C])nn1)[C][C][O])=O;182.0839:c([c])(n(c1[c]n([C])nn1)[C][C][O])=O;205.0748:[c]1[c]c2c(nnn2[C])n(c1=O)[C][C]([C])[O];206.0836:[c]1[c]c2c(nnn2[C])n(c1=O)[C][C]([C])[O];207.0875:[c]1[c]c2c(nnn2[C])n(c1=O)[C][C]([C])[O];209.1072:[c]1[c]c2c(nnn2[C])n([c]1)[C]O[C][C][O];237.1034:[c][c]c1c(nnn1[C])n[C]2[C]([C]([C]([C])O2)[O])[O];249.1023:[c]1[c]c2c(nnn2[C])n(c1=O)[C]3[C]([C][C]([C])O3)[O];250.1055:[c]1[c]c2c(nnn2[C])n(c1=O)[C][C]([C]([C][C])[O])[O];267.113:[c]1[c]c2c(nnn2[C])n(c1=O)[C][C]([C]([C][C][O])[O])[O];268.1184:[c]1[c]c2c(nnn2[C])n(c1=O)[C][C]([C]([C][C][O])[O])[O] 282.096419548 CNP0068308 C11H14N4O5 79.022:[C3HN3]+;155.0655:[C5H4N4O2+2H]+H+;181.077:[C7H7N4O2+H]+H+;182.0839:[C7H7N4O2+2H]+H+;205.0748:[C9H8N4O2]+H+;206.0836:[C9H8N4O2+H]+H+;207.0875:[C9H8N4O2+2H]+H+;209.1072:[C9H10N4O2+2H]+H+;237.1034:[C10H12N4O3]+H+;249.1023:[C11H10N4O3+2H]+H+;250.1055:[C11H13N4O3]+H+;267.113:[C11H14N4O4]+H+;268.1184:[C11H14N4O4+H]+H+ UHFFFAOYSA OBWBCADBEBHLQC 552.8153527497462 79.022_40.0;155.0655_40.0;181.077_169.8;182.0839_749.3;205.0748_69.9;206.0836_519.5;207.0875_93.9;209.1072_139.9;237.1034_139.9;249.1023_479.5;250.1055_86.9;267.113_999.0;268.1184_129.9 13 22 382 382_CNP0068308 0.00423396380178567 0.6212176988384515 InChI=1S/C16H14N2O3/c1-21-10-2-3-11-12-4-5-17-13-6-9(8-19)16(20)18(15(12)13)14(11)7-10/h2-5,7,9,19H,6,8H2,1H3 2549.0;2285.0;1877.0;1977.0;1213.0;2185.0;2285.0;2184.0;2185.0;2185.0;2184.0;1013.0;1103.0;1103.0;743.0;843.0 2 79.022:[c]([c][c][c])O[C];130.0667:[c]([c])[c]c1[c][c]nc([C])[c]1;154.0639:[c]([c])c1c2[c][c]n[c]c2nc1[c];155.0655:[c]([c])c1c2[c][c]n[c]c2nc1[c];181.077:[c]1[c][c][c]c2c1c3[c][c]nc([C])c3n2;182.0839:[C]([C])([C][O])C(n[c][c]c([c])O[C])=O;183.0882:[C]([C])([C][O])C(n[c][c]c([c])O[C])=O;205.0748:[c]1[c]c([c]c([c]1)n([c])C([C][C][O])=O)O[C];206.0836:[C]([C])([C][O])C(nc([c]c([c])O[C])[c][c])=O;207.0875:[C]([C])([C][O])C(nc([c]c([c])O[C])[c][c])=O;219.0931:[c]1[c]c([c]c([c]1)n([c])C([C]([C])[C][O])=O)O[C];237.1034:[c]1[c]c([c]c2c1c3[c][c]nc([C][C][C])c3n2)O[C];249.1023:[c]1[c]c([c]c2c1c3[c][c]nc4[C][C]([C])[C]n2c34)O[C];250.1055:[c]1[c]c([c]c2c1c3[c][c]nc4[C][C]([C])[C]n2c34)O[C];267.113:[c]1[c]c([c]c2c1c3[c][c]nc4[C][C]([C][O])[C]n2c34)O[C];268.1184:[c]1[c]c([c]c2c1c3[c][c]nc4[C][C]([C][O])[C]n2c34)O[C] 282.100442308 CNP0240789 C16H14N2O3 79.022:[C5H4O-H]+;130.0667:[C9H6N+H]+H+;154.0639:[C10H5N2]+H+;155.0655:[C10H5N2+H]+H+;181.077:[C12H6N2+2H]+H+;182.0839:[C9H11NO3]+H+;183.0882:[C9H11NO3+H]+H+;205.0748:[C11H10NO3]+H+;206.0836:[C11H12NO3]+;207.0875:[C11H12NO3]+H+;219.0931:[C12H12NO3]+H+;237.1034:[C15H12N2O]+H+;249.1023:[C16H13N2O]+;250.1055:[C16H13N2O]+H+;267.113:[C16H14N2O2]+H+;268.1184:[C16H14N2O2+H]+H+ UHFFFAOYSA SCHOYWGAHIPCLR 542.3216957215113 79.022_40.0;130.0667_84.9;154.0639_44.0;155.0655_40.0;181.077_169.8;182.0839_749.3;183.0882_139.9;205.0748_69.9;206.0836_519.5;207.0875_93.9;219.0931_119.9;237.1034_139.9;249.1023_479.5;250.1055_86.9;267.113_999.0;268.1184_129.9 16 22 382 382_CNP0240789 0.004591524263478462 0.6201361156281336 InChI=1S/C16H14N2O3/c1-18-13-5-3-2-4-12(13)17-16(18)9-15(21)11-7-6-10(19)8-14(11)20/h2-8,19-20H,9H2,1H3 1572.0;1674.0;2650.0;1291.0;2067.0;1967.0;1967.0;2449.0;2549.0;1226.0;2549.0;1684.0;920.0;1103.0;743.0;843.0 2 79.022:[c]1[c]n[c]n1[C];130.0667:[c]1[c][c][c]c([c]1)n([C])[c][C];154.0639:c([c])([c][O])C([C]c([n])n[C])=O;155.0655:[c]1[c][c]c2c([c]1)n([C])c([C][C])n2;181.077:[c]1[c][c]c2c([c]1)n([C])c([C][C][c][c])n2;182.0839:[c]1[c][c]c2c([c]1)n([C])c([C][C][c][c])n2;183.0882:[c]1[c][c]c2c([c]1)n([C])c([C][C][c][c])n2;205.0748:[c]1[c]c([c]c(c1C([C][c]n([C])[c])=O)[O])[O];206.0836:[c]1[c]c([c]c(c1C([C][c]n([C])[c])=O)[O])[O];207.0875:[c]1[c]c([c]c(c1C([C]c([n])n[C])=O)[O])[O];219.0931:[c]1[c]c([c]c(c1C([C][c]n([C])[c][c])=O)[O])[O];237.1034:[c]1[c][c]c2c([c]1)n([C])c([C]C(c([c][c])[c][c])=O)n2;249.1023:[c]1[c][c]c2c([c]1)n([C])c([C]C(c3[c][c][c][c][c]3)=O)n2;250.1055:[c]1[c][c]c2c([c]1)n([C])c([C][C]c3[c][c][c][c]c3[O])n2;267.113:[c]1[c][c]c2c([c]1)n([C])c([C][C]c3[c][c]c([c]c3[O])[O])n2;268.1184:[c]1[c][c]c2c([c]1)n([C])c([C][C]c3[c][c]c([c]c3[O])[O])n2 282.100442308 CNP0039353 C16H14N2O3 79.022:[C4H3N2]+;130.0667:[C9H9N-H]+;154.0639:[C7H7N2O2+2H]+H+;155.0655:[C10H9N2-2H]+;181.077:[C12H10N2-H]+;182.0839:[C12H10N2]+;183.0882:[C12H10N2]+H+;205.0748:[C11H10NO3]+H+;206.0836:[C11H10NO3+H]+H+;207.0875:[C10H10N2O3]+H+;219.0931:[C12H11NO3+H]+H+;237.1034:[C15H11N2O+H]+H+;249.1023:[C16H10N2O+2H]+H+;250.1055:[C16H13N2O]+H+;267.113:[C16H14N2O2]+H+;268.1184:[C16H14N2O2+H]+H+ UHFFFAOYSA TYWYQQIZHCOYAT 541.3774759386877 79.022_40.0;130.0667_84.9;154.0639_44.0;155.0655_40.0;181.077_169.8;182.0839_749.3;183.0882_139.9;205.0748_69.9;206.0836_519.5;207.0875_93.9;219.0931_119.9;237.1034_139.9;249.1023_479.5;250.1055_86.9;267.113_999.0;268.1184_129.9 16 22 382 382_CNP0039353 0.004342765421765124 0.6151002797656818 InChI=1S/C16H14N2O3/c17-11-7-5-10(6-8-11)14(19)9-16(21)12-3-1-2-4-13(12)18-15(16)20/h1-8,21H,9,17H2,(H,18,20) 1572.0;2385.0;2077.0;2077.0;2385.0;2077.0;2449.0;2549.0;653.0;2342.0;1521.0;920.0;1203.0;743.0;843.0 2 79.022:[c][c]c([c])[C]=O;154.0639:[c][c]c([c])C([C][C]([C][O])[O])=O;155.0655:c([c])([c])C([C][C](C(=[N])[O])[O])=O;181.077:[c][c]c([c][c])C([C][C](C(=[N])[O])[O])=O;182.0839:[c]([c][c]C([C][C]([C][O])[O])=O)c([c])[N];183.0882:[c]([c][c]C([C][C](C(=[N])[O])[O])=O)[c][N];205.0748:[c]1[c]c([c][c]c1[N])C([C]C([c])([C][O])[O])=O;206.0836:[c]1[c]c([c][c]c1[N])C([C]C([c])([C][O])[O])=O;207.0875:[c]1[c]c([c][c]c1[N])C([C][C](C(=[N])[O])[O])=O;219.0931:[c]1[c]c([c][c]c1[N])C([C]C([c][c])([C][O])[O])=O;237.1034:[c]1[c][c]c(c([c]1)[N])[C][C]C(c2[c][c]c([c][c]2)[N])=O;249.1023:[c]1[c][c]c2c([c]1)N=[C][C]2[C]C(c3[c][c]c([c][c]3)[N])=O;250.1055:[c]1[c][c]c2c([c]1)N=[C]C2([C][C]c3[c][c]c([c][c]3)[N])[O];267.113:[c]1[c][c]c2c([c]1)N=C(C2([C][C]c3[c][c]c([c][c]3)[N])[O])[O];268.1184:[c]1[c][c]c2c([c]1)N=C(C2([C][C]c3[c][c]c([c][c]3)[N])[O])[O] 282.100442308 CNP0365641 C16H14N2O3 79.022:[C5H3O]+;154.0639:[C8H7O3+2H]+H+;155.0655:[C7H6NO3+2H]+H+;181.077:[C9H8NO3+2H]+H+;182.0839:[C9H9NO3+2H]+H+;183.0882:[C8H8N2O3+2H]+H+;205.0748:[C11H10NO3]+H+;206.0836:[C11H10NO3+H]+H+;207.0875:[C10H10N2O3]+H+;219.0931:[C12H10NO3+2H]+H+;237.1034:[C15H10N2O+2H]+H+;249.1023:[C16H10N2O+2H]+H+;250.1055:[C16H12N2O+H]+H+;267.113:[C16H14N2O2]+H+;268.1184:[C16H14N2O2+H]+H+ UHFFFAOYSA KFRYAJUTOBAFDT 536.9812022178864 79.022_40.0;154.0639_44.0;155.0655_40.0;181.077_169.8;182.0839_749.3;183.0882_139.9;205.0748_69.9;206.0836_519.5;207.0875_93.9;219.0931_119.9;237.1034_139.9;249.1023_479.5;250.1055_86.9;267.113_999.0;268.1184_129.9 15 22 382 382_CNP0365641 0.004299258734574333 0.5768228478148377 InChI=1S/C11H14N4O5/c1-14-3-13-9-6(10(14)19)12-4-15(9)11-8(18)7(17)5(2-16)20-11/h3-5,7-8,11,16-18H,2H2,1H3 1266.0;920.0;1080.0;720.0;820.0;1213.0;1068.0;1168.0;1268.0;1639.0;1013.0 2 79.022:c1([c]n[c]n1)[n];183.0882:[C]1([C])[C]([C]([C](n2[c]n[c][c]2)O1)[O])[O];205.0748:[C]([C])([C]n1[c]nc2c1n[c]n([C])c2=O)[O];206.0836:[C]([C])([C]n1[c]nc2c1n[c]n([C])c2=O)[O];207.0875:[C]([C])([C]n1[c]nc2c1n[c]n([C])c2=O)[O];209.1072:[C]([C][O])O[C]n1[c]nc2c1n[c]n([C])[c]2;237.1034:[C]1([C])[C]([C]([C](n2[c]n[c]c2n[c]n[C])O1)[O])[O];249.1023:[C]1([C])[C][C]([C](n2[c]nc3c2n[c]n([C])c3=O)O1)[O];250.1055:[C]([C])[C]([C]([C]n1[c]nc2c1n[c]n([C])c2=O)[O])[O];267.113:[C]([C][O])[C]([C]([C]n1[c]nc2c1n[c]n([C])c2=O)[O])[O];268.1184:[C]([C][O])[C]([C]([C]n1[c]nc2c1n[c]n([C])c2=O)[O])[O] 282.096419548 CNP0002345 C11H14N4O5 79.022:[C3HN3]+;183.0882:[C8H8N2O3+2H]+H+;205.0748:[C9H8N4O2]+H+;206.0836:[C9H8N4O2+H]+H+;207.0875:[C9H8N4O2+2H]+H+;209.1072:[C9H10N4O2+2H]+H+;237.1034:[C10H12N4O3]+H+;249.1023:[C11H10N4O3+2H]+H+;250.1055:[C11H13N4O3]+H+;267.113:[C11H14N4O4]+H+;268.1184:[C11H14N4O4+H]+H+ UHFFFAOYSA WJNGQIYEQLPJMN 503.565087637988 79.022_40.0;183.0882_139.9;205.0748_69.9;206.0836_519.5;207.0875_93.9;209.1072_139.9;237.1034_139.9;249.1023_479.5;250.1055_86.9;267.113_999.0;268.1184_129.9 11 22 382 382_CNP0002345 0.004108973821625803 0.5640988980405931 InChI=1S/C11H14N4O5/c1-19-8-7(17)5(2-16)20-11(8)15-4-14-6-9(15)12-3-13-10(6)18/h3-5,7-8,11,16-17H,2H2,1H3,(H,12,13,18) 1530.0;665.0;920.0;1080.0;1686.0;720.0;820.0;1673.0;1068.0;1168.0;1268.0;1168.0 2 79.022:c1([c]n[c]n1)[n];130.0667:[C]1([C])[C]([C]([C]O1)O[C])[O];155.0655:[C]1([C])[C]([C]([C](n[c])O1)O[C])[O];183.0882:[C]1([C]O[C]([C]1O[C])n2[c]n[c][c]2)[O];205.0748:[C]([C])([C]n1[c]nc2c1n[c]nc2[O])O[C];206.0836:[C]([C])([C]n1[c]nc2c1n[c]nc2[O])O[C];207.0875:[C]([C])([C]n1[c]nc2c1n[c]nc2[O])O[C];237.1034:[C]([C])([C]([C]n1[c]nc2c1n[c]nc2[O])O[C])[O];249.1023:[C]1([C])[C][C]([C](n2[c]nc3c2n[c]nc3[O])O1)O[C];250.1055:[C]([C])[C]([C]([C]n1[c]nc2c1n[c]nc2[O])O[C])[O];267.113:[C]([C][O])[C]([C]([C]n1[c]nc2c1n[c]nc2[O])O[C])[O];268.1184:[C]([C][O])[C]([C]([C]n1[c]nc2c1n[c]nc2[O])O[C])[O] 282.09641954800003 CNP0193987 C11H14N4O5 79.022:[C3HN3]+;130.0667:[C6H9O3]+H+;155.0655:[C7H10NO3-H]+;183.0882:[C8H9N2O3+H]+H+;205.0748:[C9H8N4O2]+H+;206.0836:[C9H8N4O2+H]+H+;207.0875:[C9H8N4O2+2H]+H+;237.1034:[C10H11N4O3+H]+H+;249.1023:[C11H10N4O3+2H]+H+;250.1055:[C11H13N4O3]+H+;267.113:[C11H14N4O4]+H+;268.1184:[C11H14N4O4+H]+H+ UHFFFAOYSA HPHXOIULGYVAKW 492.4571072460157 79.022_40.0;130.0667_84.9;155.0655_40.0;183.0882_139.9;205.0748_69.9;206.0836_519.5;207.0875_93.9;237.1034_139.9;249.1023_479.5;250.1055_86.9;267.113_999.0;268.1184_129.9 12 22 382 382_CNP0193987 0.0040581936188856926 0.5640988980405931 InChI=1S/C11H14N4O5/c1-19-8-5(2-16)20-11(7(8)17)15-4-14-6-9(15)12-3-13-10(6)18/h3-5,7-8,11,16-17H,2H2,1H3,(H,12,13,18) 1530.0;665.0;920.0;1080.0;1686.0;720.0;820.0;1673.0;1068.0;1168.0;1268.0;1168.0 2 79.022:c1([c]n[c]n1)[n];130.0667:[C]1([C])[C]([C]([C]O1)[O])O[C];155.0655:[C]1([C])[C]([C]([C](n[c])O1)[O])O[C];183.0882:[C]1([C]O[C]([C]1[O])n2[c]n[c][c]2)O[C];205.0748:[C]([C][C]n1[c]nc2c1n[c]nc2[O])O[C];206.0836:[C]([C][C]n1[c]nc2c1n[c]nc2[O])O[C];207.0875:[C]([C][C]n1[c]nc2c1n[c]nc2[O])O[C];237.1034:[C]([C])([C]([C]n1[c]nc2c1n[c]nc2[O])[O])O[C];249.1023:[C]1([C])[C]([C][C](n2[c]nc3c2n[c]nc3[O])O1)O[C];250.1055:[C]([C])[C]([C]([C]n1[c]nc2c1n[c]nc2[O])[O])O[C];267.113:[C]([C][O])[C]([C]([C]n1[c]nc2c1n[c]nc2[O])[O])O[C];268.1184:[C]([C][O])[C]([C]([C]n1[c]nc2c1n[c]nc2[O])[O])O[C] 282.096419548 CNP0348864 C11H14N4O5 79.022:[C3HN3]+;130.0667:[C6H9O3]+H+;155.0655:[C7H10NO3-H]+;183.0882:[C8H9N2O3+H]+H+;205.0748:[C9H8N4O2]+H+;206.0836:[C9H8N4O2+H]+H+;207.0875:[C9H8N4O2+2H]+H+;237.1034:[C10H11N4O3+H]+H+;249.1023:[C11H10N4O3+2H]+H+;250.1055:[C11H13N4O3]+H+;267.113:[C11H14N4O4]+H+;268.1184:[C11H14N4O4+H]+H+ UHFFFAOYSA ABXDBVMGRKZFRC 492.4571072460157 79.022_40.0;130.0667_84.9;155.0655_40.0;183.0882_139.9;205.0748_69.9;206.0836_519.5;207.0875_93.9;237.1034_139.9;249.1023_479.5;250.1055_86.9;267.113_999.0;268.1184_129.9 12 22 382 382_CNP0348864 0.004056492541262837 0.5545299779035165 InChI=1S/C16H14N2O3/c1-17-6-5-11-10-4-3-9(21-2)7-12(10)18-15(11)13(17)8-14(19)16(18)20/h3-7,13H,8H2,1-2H3 2549.0;2185.0;2022.0;1977.0;1013.0;1113.0;1213.0;1978.0;2141.0;1303.0;1586.0;1486.0;743.0;843.0 2 79.022:[c]([c][c][c])O[C];130.0667:[c]([c])[c]c1[C]=[C]N([C])[C][c]1;154.0639:[C](=[C])N([C])[C][C]C(C([n])=O)=O;155.0655:[C]1=[C]c2c([c])c([c])nc2[C]N1[C];181.077:[c]1[c][c][c]c2c1c3[C]=[C]N([C])[C]c3n2;182.0839:[c]1[c][c][c]c2c1c3[C]=[C]N([C])[C]c3n2;183.0882:[c]1[c][c][c]c2c1c3[C]=[C]N([C])[C]c3n2;205.0748:[c]1[c]c([c]c([c]1)nC(C([C][C])=O)=O)O[C];207.0875:[c]([c][c]n1[c][C]([C]C(C1=O)=O)[N][C])O[C];237.1034:[c]1[c][c][c]c2c1c3[C]=[C]N([C])[C]4[C][C]C(n2c34)=O;249.1023:[c]1[c]c([c]c2c1c3[C]=[C]N([C])[C]4[C][C][C]n2c34)O[C];250.1055:[c]1[c]c([c]c2c1c3[C]=[C]N([C])[C]4[C][C][C]n2c34)O[C];267.113:[c]1[c]c([c]c2c1c3[C]=[C]N([C])[C]4[C][C]C(n2c34)=O)O[C];268.1184:[c]1[c]c([c]c2c1c3[C]=[C]N([C])[C]4[C][C]C(n2c34)=O)O[C] 282.100442308 CNP0373763 C16H14N2O3 79.022:[C5H4O-H]+;130.0667:[C9H8N]+;154.0639:[C7H8N2O2+H]+H+;155.0655:[C10H8N2-H]+;181.077:[C12H8N2]+H+;182.0839:[C12H8N2+H]+H+;183.0882:[C12H8N2+2H]+H+;205.0748:[C11H9NO3+H]+H+;207.0875:[C10H10N2O3]+H+;237.1034:[C15H10N2O+2H]+H+;249.1023:[C16H14N2O-H]+;250.1055:[C16H14N2O]+;267.113:[C16H14N2O2]+H+;268.1184:[C16H14N2O2+H]+H+ UHFFFAOYSA MRBMEJMIUZIMKG 484.1034608436897 79.022_40.0;130.0667_84.9;154.0639_44.0;155.0655_40.0;181.077_169.8;182.0839_749.3;183.0882_139.9;205.0748_69.9;207.0875_93.9;237.1034_139.9;249.1023_479.5;250.1055_86.9;267.113_999.0;268.1184_129.9 14 22 382 382_CNP0373763 0.0043283151951421465 0.5452160325184557 InChI=1S/C16H14N2O3/c1-20-13-6-2-5-12-8-14(21-15(12)13)16(19)18-10-11-4-3-7-17-9-11/h2-9H,10H2,1H3,(H,18,19) 1572.0;2329.0;2229.0;743.0;1772.0;843.0;348.0;448.0;2648.0;1303.0 2 79.022:c1([c])[c][c]o[c]1;181.077:c1([c])[c]c(C([N][C])=O)oc1[c]O[C];205.0748:[c]1[c][c]c(c2c1[c]c(C([N][C])=O)o2)O[C];206.0836:[c]1[c][c]c(c2c1[c]c(C([N][C])=O)o2)O[C];219.0931:[c]1[c][c]c(c([c]1)o[c]C([N][C][c][c])=O)O[C];237.1034:[c]1[c][c]n[c]c1[C][N][C]c2[c]c3[c][c][c][c]c3o2;249.1023:[c]1[c][c]n[c]c1[C][N][C][c][c]c2[c][c][c]c([c]2)O[C];250.1055:[c]1[c][c]n[c]c1[C][N][C][c][c]c2[c][c][c]c([c]2)O[C];267.113:[c]1[c][c]n[c]c1[C][N][C]c2[c]c3[c][c][c]c(c3o2)O[C];268.1184:[c]1[c][c]n[c]c1[C][N][C]c2[c]c3[c][c][c]c(c3o2)O[C] 282.100442308 CNP0204946 C16H14N2O3 79.022:[C5H2O]+H+;181.077:[C9H8NO3+2H]+H+;205.0748:[C11H10NO3]+H+;206.0836:[C11H10NO3+H]+H+;219.0931:[C12H10NO3+2H]+H+;237.1034:[C15H10N2O+2H]+H+;249.1023:[C16H14N2O-H]+;250.1055:[C16H14N2O]+;267.113:[C16H14N2O2]+H+;268.1184:[C16H14N2O2+H]+H+ UHFFFAOYSA AXTGTWYRQIFRBS 475.97240684357297 79.022_40.0;181.077_169.8;205.0748_69.9;206.0836_519.5;219.0931_119.9;237.1034_139.9;249.1023_479.5;250.1055_86.9;267.113_999.0;268.1184_129.9 10 22 382 382_CNP0204946 0.00413023325571896 0.5406810250748483 InChI=1S/C16H14N2O3/c1-20-13-7-4-5-11-9-14(21-15(11)13)16(19)18-10-12-6-2-3-8-17-12/h2-9H,10H2,1H3,(H,18,19) 1572.0;2329.0;2229.0;743.0;1772.0;843.0;348.0;448.0;2649.0;1303.0 2 79.022:c1([c])[c][c]o[c]1;181.077:c1([c])[c]c(C([N][C])=O)oc1[c]O[C];205.0748:[c]1[c][c]c(c2c1[c]c(C([N][C])=O)o2)O[C];206.0836:[c]1[c][c]c(c2c1[c]c(C([N][C])=O)o2)O[C];207.0875:[c]1[c]c(C([N][C][c][n])=O)oc1c([c])O[C];237.1034:[c]1[c][c]c([C][N][C]c2[c]c3[c][c][c][c]c3o2)n[c]1;249.1023:[c]1[c][c]c([C][N][C][c][c]c2[c][c][c]c([c]2)O[C])n[c]1;250.1055:[c]1[c][c]c([C][N][C][c][c]c2[c][c][c]c([c]2)O[C])n[c]1;267.113:[c]1[c][c]c([C][N][C]c2[c]c3[c][c][c]c(c3o2)O[C])n[c]1;268.1184:[c]1[c][c]c([C][N][C]c2[c]c3[c][c][c]c(c3o2)O[C])n[c]1 282.100442308 CNP0300618 C16H14N2O3 79.022:[C5H2O]+H+;181.077:[C9H8NO3+2H]+H+;205.0748:[C11H10NO3]+H+;206.0836:[C11H10NO3+H]+H+;207.0875:[C10H8N2O3+2H]+H+;237.1034:[C15H10N2O+2H]+H+;249.1023:[C16H14N2O-H]+;250.1055:[C16H14N2O]+;267.113:[C16H14N2O2]+H+;268.1184:[C16H14N2O2+H]+H+ UHFFFAOYSA HGCWOJVDJNJVDK 472.01335523972216 79.022_40.0;181.077_169.8;205.0748_69.9;206.0836_519.5;207.0875_93.9;237.1034_139.9;249.1023_479.5;250.1055_86.9;267.113_999.0;268.1184_129.9 10 22 382 382_CNP0300618 0.00411551834855804 0.5376350557060982 InChI=1S/C11H14N4O5/c1-19-2-5-7(16)8(17)11(20-5)15-4-14-6-9(15)12-3-13-10(6)18/h3-5,7-8,11,16-17H,2H2,1H3,(H,12,13,18) 1530.0;665.0;920.0;1080.0;1686.0;720.0;820.0;1785.0;1156.0;1256.0;1180.0 2 79.022:c1([c]n[c]n1)[n];130.0667:[C]1([C]O[C])[C][C]([C]O1)[O];155.0655:[C]1([C]O[C])[C][C]([C](n[c])O1)[O];183.0882:[C]1([C])[C]([C]([C](n2[c]n[c][c]2)O1)[O])[O];205.0748:[C]([C]O[C])O[C]n1[c]nc2c1n[c]n[c]2;206.0836:[C]([C]O[C])O[C]n1[c]nc2c1n[c]n[c]2;237.1034:[C]([C])[C]([C]([C]n1[c]nc2c1n[c]nc2[O])[O])[O];249.1023:[C]1([C]O[C])[C][C][C](n2[c]nc3c2n[c]nc3[O])O1;250.1055:[C]([C]O[C])[C][C]([C]n1[c]nc2c1n[c]nc2[O])[O];267.113:[C]([C]O[C])[C]([C]([C]n1[c]nc2c1n[c]nc2[O])[O])[O];268.1184:[C]([C]O[C])[C]([C]([C]n1[c]nc2c1n[c]nc2[O])[O])[O] 282.096419548 CNP0268094 C11H14N4O5 79.022:[C3HN3]+;130.0667:[C6H9O3]+H+;155.0655:[C7H10NO3-H]+;183.0882:[C8H8N2O3+2H]+H+;205.0748:[C9H7N4O2+H]+H+;206.0836:[C9H7N4O2+2H]+H+;237.1034:[C10H11N4O3+H]+H+;249.1023:[C11H10N4O3+2H]+H+;250.1055:[C11H13N4O3]+H+;267.113:[C11H14N4O4]+H+;268.1184:[C11H14N4O4+H]+H+ UHFFFAOYSA ZPSJPRVORZWSKK 469.3542306264585 79.022_40.0;130.0667_84.9;155.0655_40.0;183.0882_139.9;205.0748_69.9;206.0836_519.5;237.1034_139.9;249.1023_479.5;250.1055_86.9;267.113_999.0;268.1184_129.9 11 22 382 382_CNP0268094 0.003986211397648599 0.5283705636206333 InChI=1S/C16H14N2O3/c19-12-6-4-11(5-7-12)18-16(20)10-21-15-3-1-2-14-13(15)8-9-17-14/h1-9,17,19H,10H2,(H,18,20) 1629.0;1103.0;1103.0;1684.0;743.0;843.0;1224.0;1324.0;2648.0;1324.0;1967.0 2 79.022:[c]([c][c])c([c])[O];155.0655:[c]([c][c][N]C([C][O])=O)c([c])[O];205.0748:[c]([c])[c]O[C]C([N]c1[c][c]c([c][c]1)[O])=O;206.0836:[c]([c])[c]O[C]C([N]c1[c][c]c([c][c]1)[O])=O;207.0875:[c][c][c][c]O[C]C([N][c][c][c]c([c])[O])=O;219.0931:[c][c][c][c]O[C]C([N]c1[c][c]c([c][c]1)[O])=O;237.1034:[c]1[c][c]c(c2[c][c]nc12)O[C][C][N]c([c][c])[c][c];249.1023:[c]1[c][c]c(c2[c][c]nc12)O[C][C][N]c3[c][c][c][c][c]3;250.1055:[c]1[c][c]c(c2[c][c]nc12)O[C][C][N]c3[c][c][c][c][c]3;267.113:[c]1[c][c]c(c2[c][c]nc12)O[C][C][N]c3[c][c]c([c][c]3)[O];268.1184:[c]1[c][c]c(c2[c][c]nc12)O[C][C][N]c3[c][c]c([c][c]3)[O] 282.100442308 CNP0171068 C16H14N2O3 79.022:[C5H4O-H]+;155.0655:[C7H7NO3+H]+H+;205.0748:[C11H10NO3]+H+;206.0836:[C11H10NO3+H]+H+;207.0875:[C11H10NO3+2H]+H+;219.0931:[C12H11NO3+H]+H+;237.1034:[C15H13N2O]+;249.1023:[C16H13N2O]+;250.1055:[C16H13N2O]+H+;267.113:[C16H14N2O2]+H+;268.1184:[C16H14N2O2+H]+H+ UHFFFAOYSA KPYLRZJNGRAMRM 461.2663492489924 79.022_40.0;155.0655_40.0;205.0748_69.9;206.0836_519.5;207.0875_93.9;219.0931_119.9;237.1034_139.9;249.1023_479.5;250.1055_86.9;267.113_999.0;268.1184_129.9 11 22 382 382_CNP0171068 0.004086891701380497 0.5103210964205277 InChI=1S/C16H14N2O3/c1-19-13-7-10-12(8-14(13)20-2)21-9-11-16(10)17-15-5-3-4-6-18(11)15/h3-8H,9H2,1-2H3 1684.0;808.0;1944.0;1944.0;2044.0;2144.0;1226.0;1326.0;2285.0;2185.0;1180.0;720.0;820.0 2 79.022:[c]([c])c([c])O[C];154.0639:[c]1[c]c(c([c]c1[O])O[C])O[C];155.0655:[c]1[c][c]c2nc(-[c][c])c([C])n2[c]1;181.077:[c]1[c][c]c2nc(-c([c])[c][c])c([C])n2[c]1;182.0839:[c]1[c][c]c2nc(-c([c])[c][c])c([C])n2[c]1;183.0882:[c]1[c][c]c2nc(-c([c])[c][c])c([C])n2[c]1;205.0748:c1-2[c]c(c([c]c1O[C][c]c2[n])O[C])O[C];206.0836:c1-2[c]c(c([c]c1O[C][c]c2[n])O[C])O[C];207.0875:[c]1[c]c(c([c]c1O[C][c]n[c])O[C])O[C];219.0931:[c]([c])n[c][C]Oc1[c]c(c([c][c]1)O[C])O[C];237.1034:[c]1[c][c]c2nc(-c3[c][c]c([c][c]3)O[C])c([C])n2[c]1;267.113:[c]1[c][c]c2nc(-c3[c]c(c([c][c]3)O[C])O[C])c([C])n2[c]1;268.1184:[c]1[c][c]c2nc(-c3[c]c(c([c][c]3)O[C])O[C])c([C])n2[c]1 282.100442308 CNP0180160 C16H14N2O3 79.022:[C5H4O-H]+;154.0639:[C8H8O3+H]+H+;155.0655:[C10H6N2]+H+;181.077:[C12H8N2]+H+;182.0839:[C12H8N2+H]+H+;183.0882:[C12H8N2+2H]+H+;205.0748:[C11H10NO3]+H+;206.0836:[C11H10NO3+H]+H+;207.0875:[C11H11NO3+H]+H+;219.0931:[C12H12NO3]+H+;237.1034:[C15H11N2O+H]+H+;267.113:[C16H14N2O2]+H+;268.1184:[C16H14N2O2+H]+H+ UHFFFAOYSA RDPYRWJSCITMLE 445.5092037633861 79.022_40.0;154.0639_44.0;155.0655_40.0;181.077_169.8;182.0839_749.3;183.0882_139.9;205.0748_69.9;206.0836_519.5;207.0875_93.9;219.0931_119.9;237.1034_139.9;267.113_999.0;268.1184_129.9 13 22 382 382_CNP0180160 0.00394012485223149 0.4984069052858632 InChI=1S/C16H14N2O3/c1-20-14-12-13-10(7-8-17-12)9-5-3-4-6-11(9)18(13)16(19)15(14)21-2/h3-8,14-15H,1-2H3 2242.0;1877.0;1977.0;1213.0;2185.0;2285.0;2142.0;2185.0;1225.0;2184.0;1303.0;743.0;843.0 2 130.0667:[C]([c])([C]([C]=O)O[C])O[C];154.0639:[c]([c])c1c([c])c2[c][c]n[c]c2n1;155.0655:[c]([c])c1c([c])c2[c][c]n[c]c2n1;181.077:[c]1[c][c]c2c3[c][c]nc(c3nc2[c]1)[C];182.0839:[c]([c])[c][c]nC([C]([C]O[C])O[C])=O;183.0882:[c]([c])[c][c]nC([C]([C]O[C])O[C])=O;205.0748:[c]1[c]c([c])[c]c([C]([C]([C]=O)O[C])O[C])n1;206.0836:[c]([c])[c]c([c][c])nC([C]([C]O[C])O[C])=O;207.0875:[c]1[c][c]c2c([C]([C](C(n2)=O)O[C])O[C])n1;219.0931:[c]1[c][c][c]c([c]1)n([c])C([C]([C]O[C])O[C])=O;237.1034:[c]1[c][c]c2c3[c][c]nc4c3n(c2[c]1)[C][C]([C]4)O[C];267.113:[c]1[c][c]c2c3[c][c]nc4c3n(c2[c]1)[C][C]([C]4O[C])O[C];268.1184:[c]1[c][c]c2c3[c][c]nc4c3n(c2[c]1)[C][C]([C]4O[C])O[C] 282.100442308 CNP0277596 C16H14N2O3 130.0667:[C6H8O3+H]+H+;154.0639:[C10H5N2]+H+;155.0655:[C10H5N2+H]+H+;181.077:[C12H6N2+2H]+H+;182.0839:[C9H11NO3]+H+;183.0882:[C9H11NO3+H]+H+;205.0748:[C11H10NO3]+H+;206.0836:[C11H12NO3]+;207.0875:[C10H10N2O3]+H+;219.0931:[C12H12NO3]+H+;237.1034:[C15H10N2O+2H]+H+;267.113:[C16H14N2O2]+H+;268.1184:[C16H14N2O2+H]+H+ UHFFFAOYSA JWCNEMSVILJYCU 435.1081408970466 130.0667_84.9;154.0639_44.0;155.0655_40.0;181.077_169.8;182.0839_749.3;183.0882_139.9;205.0748_69.9;206.0836_519.5;207.0875_93.9;219.0931_119.9;237.1034_139.9;267.113_999.0;268.1184_129.9 13 22 382 382_CNP0277596 0.004202296946978556 0.4913589878544187 InChI=1S/C16H14N2O3/c1-20-13-7-10-9-5-6-17-11-3-4-15(19)18(16(9)11)12(10)8-14(13)21-2/h5-8H,3-4H2,1-2H3 1684.0;2185.0;1967.0;1877.0;1967.0;2067.0;2167.0;2184.0;2185.0;2185.0;2184.0;1303.0;743.0;843.0 2 79.022:[c]([c])c([c])O[C];130.0667:[C][C]c1[c]c([c][c]n1)[c][c];154.0639:[C]1[C]c2c3c([c][c]n2)[c][c]n3[C]1;155.0655:[C][C]c1c2c([c][c]n1)[c]c([c])n2;181.077:[C]1[C]c2c3c([c][c]n2)c([c])c([c])n3[C]1;182.0839:[C]1[C]c2c3c([c][c]n2)c([c])c([c])n3[C]1;183.0882:[C]1[C]c2c3c([c][c]n2)c([c])c([c])n3[C]1;205.0748:[c]1[c]c(c([c]c1n(C([C])=O)[c])O[C])O[C];206.0836:[C]([C])C(nc1[c]c(c([c][c]1)O[C])O[C])=O;207.0875:[C]([C])C(nc1[c]c(c([c][c]1)O[C])O[C])=O;219.0931:[C]([C])C(n(c1[c]c(c([c][c]1)O[C])O[C])[c])=O;237.1034:[C]1[C]c2c3c([c][c]n2)c4[c][c]c([c]c4n3[C]1)O[C];267.113:[C]1[C]c2c3c([c][c]n2)c4[c]c(c([c]c4n3[C]1)O[C])O[C];268.1184:[C]1[C]c2c3c([c][c]n2)c4[c]c(c([c]c4n3[C]1)O[C])O[C] 282.100442308 CNP0319118 C16H14N2O3 79.022:[C5H4O-H]+;130.0667:[C9H7N]+H+;154.0639:[C10H6N2]+;155.0655:[C10H7N2]+;181.077:[C12H8N2]+H+;182.0839:[C12H8N2+H]+H+;183.0882:[C12H8N2+2H]+H+;205.0748:[C11H10NO3]+H+;206.0836:[C11H12NO3]+;207.0875:[C11H12NO3]+H+;219.0931:[C12H12NO3]+H+;237.1034:[C15H10N2O+2H]+H+;267.113:[C16H14N2O2]+H+;268.1184:[C16H14N2O2+H]+H+ UHFFFAOYSA IADMIUYBUNCODN 428.9553243564475 79.022_40.0;130.0667_84.9;154.0639_44.0;155.0655_40.0;181.077_169.8;182.0839_749.3;183.0882_139.9;205.0748_69.9;206.0836_519.5;207.0875_93.9;219.0931_119.9;237.1034_139.9;267.113_999.0;268.1184_129.9 14 22 382 382_CNP0319118 0.004258566321032394 0.4432775761835704 InChI=1S/C16H14N2O3/c1-17-11-8-7-10(14(17)19)12-13(11)16(21)18(15(12)20)9-5-3-2-4-6-9/h2-8,10-13H,1H3 1406.0;1586.0;1486.0;743.0;1770.0;843.0;405.0;1496.0 2 79.022:[C](=[C])[C][C][C]=O;181.077:[C]1([C])[C]([C]([C]C(N1[C])=O)[C]=O)[C]=O;207.0875:[C]1=[C][C]2[C]3[C]([C]1N([C])C2=O)C([N]C3=O)=O;237.1034:[c]1[c][c][c]c([c]1)N2[C][C]3[C][C]=[C][C]([C]3C2=O)[N][C];249.1023:[c]1[c][c][c]c([c]1)N2[C][C]3[C]4[C]=[C][C]([C]3C2=O)N([C])[C]4;250.1055:[c]1[c][c][c]c([c]1)N2[C][C]3[C]4[C]=[C][C]([C]3C2=O)N([C])[C]4;267.113:[c]1[c][c][c]c([c]1)N2C([C]3[C]4[C]=[C][C]([C]3C2=O)N([C])[C]4)=O;268.1184:[c]1[c][c][c]c([c]1)N2C([C]3[C]4[C]=[C][C]([C]3C2=O)N([C])[C]4)=O 282.100442308 CNP0197350 C16H14N2O3 79.022:[C5H4O-H]+;181.077:[C9H8NO3+2H]+H+;207.0875:[C10H9N2O3+H]+H+;237.1034:[C15H14N2O-H]+;249.1023:[C16H14N2O-H]+;250.1055:[C16H14N2O]+;267.113:[C16H14N2O2]+H+;268.1184:[C16H14N2O2+H]+H+ UHFFFAOYSA CKMSWRIKDHFUHM 386.980356871177 79.022_40.0;181.077_169.8;207.0875_93.9;237.1034_139.9;249.1023_479.5;250.1055_86.9;267.113_999.0;268.1184_129.9 8 22 382 382_CNP0197350 0.003773736884882812 0.4399680405305862 InChI=1S/C16H14N2O3/c1-21-14-9-5-4-8-13(14)17-10-18-15(19)11-6-2-3-7-12(11)16(18)20/h2-9,17H,10H2,1H3 1684.0;1586.0;1486.0;1977.0;743.0;843.0;2120.0;696.0;1303.0 2 79.022:[c]([c][c])[c][c][O];154.0639:[c]([c])c([c][N][C][N][C]=O)O[C];183.0882:[c]([c])c([c][N][C]N([C]=O)[C]=O)O[C];207.0875:[c]1[c][c]c(c([c]1)O[C])[N][C]N([C]=O)[C]=O;237.1034:[c]1[c][c]c2c([c]1)C(N([C][N]c3[c][c][c][c][c]3)[C]2)=O;249.1023:[c]1[c][c]c2c([c]1)[C]N([C][N]c3[c][c][c][c]c3O[C])[C]2;250.1055:[c]1[c][c]c2c([c]1)[C]N([C][N]c3[c][c][c][c]c3O[C])[C]2;267.113:[c]1[c][c]c2c([c]1)C(N([C][N]c3[c][c][c][c]c3O[C])[C]2)=O;268.1184:[c]1[c][c]c2c([c]1)C(N([C][N]c3[c][c][c][c]c3O[C])[C]2)=O 282.100442308 CNP0352815 C16H14N2O3 79.022:[C5H4O-H]+;154.0639:[C7H8N2O2+H]+H+;183.0882:[C8H8N2O3+2H]+H+;207.0875:[C10H10N2O3]+H+;237.1034:[C15H10N2O+2H]+H+;249.1023:[C16H14N2O-H]+;250.1055:[C16H14N2O]+;267.113:[C16H14N2O2]+H+;268.1184:[C16H14N2O2+H]+H+ UHFFFAOYSA FADSQKAEFZVEOI 384.0911394668224 79.022_40.0;154.0639_44.0;183.0882_139.9;207.0875_93.9;237.1034_139.9;249.1023_479.5;250.1055_86.9;267.113_999.0;268.1184_129.9 9 22 382 382_CNP0352815 0.0037471949476037157 0.4221692912725668 InChI=1S/C16H14N2O3/c1-10-17-15-8-5-12(19)9-14(15)16(20)18(10)11-3-6-13(21-2)7-4-11/h3-9,19H,1-2H3 1684.0;1103.0;1103.0;743.0;843.0;2241.0;1013.0 2 79.022:[c]([c])c([c][c])[O];205.0748:[c]([c]c([c])-nc([c][c][c][O])=O)c([c])O[C];237.1034:[c]1[c]c([c][c]c1O[C])-nc([C])nc2[c][c][c][c][c]2;249.1023:[c]1[c]c([c][c]c1O[C])-n2c([C])nc3[c][c][c][c]c3[c]2;250.1055:[c]1[c]c([c][c]c1O[C])-n2c([C])nc3[c][c][c][c]c3[c]2;267.113:[c]1[c]c([c][c]c1O[C])-n2c([C])nc3[c][c]c([c]c3[c]2)[O];268.1184:[c]1[c]c([c][c]c1O[C])-n2c([C])nc3[c][c]c([c]c3[c]2)[O] 282.100442308 CNP0119492 C16H14N2O3 79.022:[C5H4O-H]+;205.0748:[C11H9NO3+H]+H+;237.1034:[C15H12N2O]+H+;249.1023:[C16H13N2O]+;250.1055:[C16H13N2O]+H+;267.113:[C16H14N2O2]+H+;268.1184:[C16H14N2O2+H]+H+ UHFFFAOYSA JYUKYPTWWNJYBY 368.55287019764427 79.022_40.0;205.0748_69.9;237.1034_139.9;249.1023_479.5;250.1055_86.9;267.113_999.0;268.1184_129.9 7 22 382 382_CNP0119492 0.0037454948767794535 0.4219322319773104 InChI=1S/C16H14N2O3/c17-8-9-21-13-6-7-14(16(19)11-13)15(18-20)10-12-4-2-1-3-5-12/h1-7,11,19-20H,9-10H2 1672.0;1546.0;1446.0;1446.0;796.0;896.0;1837.0;1572.0;1672.0;448.0;1672.0;1503.0;782.0 2 79.022:[c]([c])[c]c([c])[O];130.0667:[c]1[c][c][c]c([c]1)[C]C([c])=[N];154.0639:[c]1[c][c][c]c([c]1)[C]C([c][c][c])=[N];155.0655:[c]1[c][c][c]c([c]1)[C]C([c][c][c])=[N];181.077:[c]1[c]c([c]c(c1C([C])=N[O])[O])O[C];182.0839:[c]1[c]c([c]c(c1C([C])=N[O])[O])O[C];183.0882:[c]1[c][c][c]c([c]1)[C][C]c([c][c])c([c])[O];205.0748:[c]1[c]c([c]c(c1C([C][c][c])=N[O])[O])O[C];206.0836:[c]1[c]c([c]c(c1C([C][c][c])=N[O])[O])O[C];207.0875:[c]1[c]c([c]c(c1C([C])=N[O])[O])O[C]C#N;219.0931:[c]([c])[c][C]C(c1[c][c]c([c]c1[O])O[C])=N[O];237.1034:[c]1[c][c][c]c([c]1)[C][C]c2[c][c]c([c]c2[O])O[C][C];249.1023:[c]1[c][c][c]c([c]1)[C]C(c2[c][c]c([c][c]2)O[C]C#N)=[N] 282.100442308 CNP0397788 C16H14N2O3 79.022:[C5H4O-H]+;130.0667:[C9H6N+H]+H+;154.0639:[C11H8N]+;155.0655:[C11H8N]+H+;181.077:[C9H9NO3+H]+H+;182.0839:[C9H9NO3+2H]+H+;183.0882:[C13H11O]+;205.0748:[C11H10NO3]+H+;206.0836:[C11H10NO3+H]+H+;207.0875:[C10H9N2O3+H]+H+;219.0931:[C12H11NO3+H]+H+;237.1034:[C16H13O2]+;249.1023:[C16H10N2O+2H]+H+ UHFFFAOYSA YFBXTRPKXZZLKL 368.3459179500983 79.022_40.0;130.0667_84.9;154.0639_44.0;155.0655_40.0;181.077_169.8;182.0839_749.3;183.0882_139.9;205.0748_69.9;206.0836_519.5;207.0875_93.9;219.0931_119.9;237.1034_139.9;249.1023_479.5 13 22 382 382_CNP0397788 0.0037885581237420782 0.4060462503984004 InChI=1S/C16H14N2O3/c1-8-4-12(19)17(3)14-10(8)6-11-9(2)5-13(20)18-7-21-16(14)15(11)18/h4-6H,7H2,1-3H3 2241.0;1563.0;1463.0;720.0;820.0;1977.0;1408.0 2 79.022:c([C])([c]c=O)[c];207.0875:c1([C])[c]c(n([C])c([c]1)[c]O[C]nc=O)=O;237.1034:c1([C])[c][c]n([C])c2c1[c]c3c([C])[c]c(nc3[c]2)=O;249.1023:c1([C])[c][c]n([C])c2c1[c]c3c([C])[c]c(n([C])c3[c]2)=O;250.1055:c1([C])[c][c]n([C])c2c1[c]c3c([C])[c]c(n([C])c3[c]2)=O;267.113:c1([C])[c]c(n([C])c2c1[c]c3c([C])[c]c(n([C])c3[c]2)=O)=O;268.1184:c1([C])[c]c(n([C])c2c1[c]c3c([C])[c]c(n([C])c3[c]2)=O)=O 282.100442308 CNP0304675 C16H14N2O3 79.022:[C5H4O-H]+;207.0875:[C10H9N2O3+H]+H+;237.1034:[C15H12N2O]+H+;249.1023:[C16H14N2O-H]+;250.1055:[C16H14N2O]+;267.113:[C16H14N2O2]+H+;268.1184:[C16H14N2O2+H]+H+ UHFFFAOYSA SBTFHJGTXHMDPR 354.47749069153167 79.022_40.0;207.0875_93.9;237.1034_139.9;249.1023_479.5;250.1055_86.9;267.113_999.0;268.1184_129.9 7 22 382 382_CNP0304675 0.0037820413748313603 0.3900482330587973 InChI=1S/C16H14N2O3/c19-15-16(20,12-8-4-5-9-13(12)17-15)10-14(18-21)11-6-2-1-3-7-11/h1-9,20-21H,10H2,(H,17,19) 782.0;2285.0;2285.0;2385.0;2077.0;2242.0;1466.0;448.0;1266.0;2342.0;1383.0 2 155.0655:[c]([c])[c]C([C][C]([C][O])[O])=N[O];181.077:[c]([c])c([c][c])C([C][C]([C][O])[O])=N[O];182.0839:[c]([c])c([c][c])C([C][C]([C][O])[O])=N[O];183.0882:[c]([c])c([c])C([C][C](C(=[N])[O])[O])=N[O];205.0748:[c]1[c][c]c([c][c]1)C([C]C([c])=N[O])([C][O])[O];206.0836:[c]1[c][c][c]c([c]1)[C][C][C](c2[c][c][c][c][c]2)[O];207.0875:[c]1[c][c]c2c([c]1)N=C(C2([C][C]=N[O])[O])[O];209.1072:[c]1[c][c][c]c([c]1)[C][C][C](c2[c][c][c][c][c]2)[O];219.0931:[c]1[c][c]c([c][c]1)C([C]C([c][c])=N[O])([C][O])[O];237.1034:[c]1[c][c][c]c([c]1)C([C][C](c2[c][c][c][c]c2[N])[O])=[N];249.1023:[c]1[c][c][c]c([c]1)C([C]C2(c3[c][c][c][c]c3N=[C]2)[O])=[N] 282.100442308 CNP0315931 C16H14N2O3 155.0655:[C7H7NO3+H]+H+;181.077:[C9H9NO3+H]+H+;182.0839:[C9H9NO3+2H]+H+;183.0882:[C8H8N2O3+2H]+H+;205.0748:[C11H9NO3+H]+H+;206.0836:[C15H12O-2H]+;207.0875:[C10H9N2O3+H]+H+;209.1072:[C15H12O]+H+;219.0931:[C12H10NO3+2H]+H+;237.1034:[C15H10N2O+2H]+H+;249.1023:[C16H10N2O+2H]+H+ UHFFFAOYSA IWJVRVUHUSZENV 340.5112564583182 155.0655_40.0;181.077_169.8;182.0839_749.3;183.0882_139.9;205.0748_69.9;206.0836_519.5;207.0875_93.9;209.1072_139.9;219.0931_119.9;237.1034_139.9;249.1023_479.5 11 22 382 382_CNP0315931 0.003686403071852087 0.3562231207910423 InChI=1S/C12H18N4S2/c13-11(14)17-6-4-9-2-1-3-10(8-9)5-7-18-12(15)16/h1-3,8H,4-7H2,(H3,13,14)(H3,15,16) 744.0;1224.0;1224.0;448.0;1496.0;1596.0;372.0;272.0;372.0 2 130.0667:[c]1[c][c]c([C][C])[c]c1[C][C];154.0639:[c]([c])c([C][C]SC(=[N])[N])[c];155.0655:[c]([c])c([C][C]SC(=[N])[N])[c];181.077:[c]1[c][c]c([C][C]SC(=[N])[N])[c][c]1;182.0839:[C][C]c([c])[c][c][C][C]SC(=[N])[N];183.0882:[C][C]c([c])[c][c][C][C]SC(=[N])[N];206.0836:[c]1[c][c]c([C][C]SC(=[N])[N])[c]c1[C][C];207.0875:[c]1[c][c]c([C][C]SC(=[N])[N])[c]c1[C][C];209.1072:[c]1[c][c]c([C][C]SC(=[N])[N])[c]c1[C][C] 282.097288576 CNP0109793 C12H18N4S2 130.0667:[C10H12-2H]+;154.0639:[C7H10N2S]+;155.0655:[C7H10N2S]+H+;181.077:[C9H11N2S+H]+H+;182.0839:[C9H13N2S]+H+;183.0882:[C9H13N2S+H]+H+;206.0836:[C11H15N2S-H]+;207.0875:[C11H15N2S]+;209.1072:[C11H15N2S+H]+H+ UHFFFAOYSA YEUSLPIIQGZHQB 310.9820072477451 130.0667_84.9;154.0639_44.0;155.0655_40.0;181.077_169.8;182.0839_749.3;183.0882_139.9;206.0836_519.5;207.0875_93.9;209.1072_139.9 9 22 382 382_CNP0109793 0.003526854105619294 0.2174684465249919 InChI=1S/C16H14N2O3/c1-19-13-8-6-11(7-9-13)15-17-16(21-18-15)12-4-3-5-14(10-12)20-2/h3-10H,1-2H3 1684.0;1350.0;1450.0;1810.0 2 79.022:[c]([c])c([c][c])[O];237.1034:[c]1[c][c]c([c]c1-[c]nc(-c2[c][c][c][c][c]2)[n])O[C];267.113:[c]1[c][c]c([c]c1-[c]nc(-c2[c][c]c([c][c]2)O[C])[n])O[C];268.1184:[c]1[c][c]c([c]c1-[c]nc(-c2[c][c]c([c][c]2)O[C])[n])O[C] 282.100442308 CNP0371295 C16H14N2O3 79.022:[C5H4O-H]+;237.1034:[C15H11N2O+H]+H+;267.113:[C16H14N2O2]+H+;268.1184:[C16H14N2O2+H]+H+ UHFFFAOYSA KCUBFRBGEDIMGS 189.8494793465734 79.022_40.0;237.1034_139.9;267.113_999.0;268.1184_129.9 4 22 382 382_CNP0371295 0.0030984625945347727 0.2084172688063453 InChI=1S/C16H14N2O3/c1-19-13-7-3-11(4-8-13)15-17-18-16(21-15)12-5-9-14(20-2)10-6-12/h3-10H,1-2H3 1684.0;1486.0;1586.0;1946.0 2 79.022:[c]([c])c([c][c])[O];237.1034:[c]1[c]c([c][c][c]1)-[c]nn[c]-c2[c][c]c([c][c]2)O[C];267.113:[c]1[c]c([c][c]c1O[C])-[c]nn[c]-c2[c][c]c([c][c]2)O[C];268.1184:[c]1[c]c([c][c]c1O[C])-[c]nn[c]-c2[c][c]c([c][c]2)O[C] 282.100442308 CNP0038428 C16H14N2O3 79.022:[C5H4O-H]+;237.1034:[C15H11N2O+H]+H+;267.113:[C16H14N2O2]+H+;268.1184:[C16H14N2O2+H]+H+ UHFFFAOYSA ASDRGEKUFQCMBN 181.94782094593324 79.022_40.0;237.1034_139.9;267.113_999.0;268.1184_129.9 4 22 382 382_CNP0038428 0.003075003918974228 0.0 InChI=1S/C15H23Br/c1-6-11(2)7-9-13-12(3)8-10-14(16)15(13,4)5/h6-7,13-14H,1,3,8-10H2,2,4-5H3 2 282.09831283600005 CNP0113468 C15H23Br UHFFFAOYSA DORXLPMUESEJTL 0.0 0 22 382 382_CNP0113468 0.0025178626041410957 0.0 InChI=1S/C15H23Br/c1-11-7-9-15(10-8-11)12(2)5-6-13(16)14(15,3)4/h5,7,13H,6,8-10H2,1-4H3 2 282.09831283600005 CNP0181307 C15H23Br UHFFFAOYSA FATUEZUBMFMGFR 0.0 0 22 382 382_CNP0181307 0.002508808885655946 0.0 InChI=1S/C15H23Br/c1-11-7-9-15(10-8-11)12(2)5-6-13(16)14(15,3)4/h7,13H,2,5-6,8-10H2,1,3-4H3 2 282.09831283600005 CNP0281312 C15H23Br UHFFFAOYSA ZATQJGNPERFQSF 0.0 0 22 382 382_CNP0281312 0.0025132868908697547 0.0 InChI=1S/C15H23Br/c1-10(2)12-8-13-11(3)6-5-7-15(13,4)14(16)9-12/h12-14H,1,3,5-9H2,2,4H3 2 282.09831283600005 CNP0429220 C15H23Br UHFFFAOYSA GPOCNIPWJITUKP 0.0 0 22 382 382_CNP0429220 0.0025130895432730962 0.0 InChI=1S/C15H23Br/c1-8(2)12-10-7-15(4)11(16)6-5-9(3)14(15)13(10)12/h8,10-14H,3,5-7H2,1-2,4H3 2 282.09831283600005 CNP0433883 C15H23Br UHFFFAOYSA RZEZETHGBBOPKP 0.0 0 22 382 382_CNP0433883 0.002513026300507299 0.0 InChI=1S/C15H23Br/c1-10(2)12-7-8-15(4)13(9-12)11(3)5-6-14(15)16/h5,12-14H,1,6-9H2,2-4H3 2 282.09831283600005 CNP0435065 C15H23Br UHFFFAOYSA VRJQKHFNJLBCLC 0.0 0 22 382 382_CNP0435065 0.0025113053601616593 0.0 InChI=1S/C15H23Br/c1-10(2)12-7-8-15(4)13(9-12)11(3)5-6-14(15)16/h12-14H,1,3,5-9H2,2,4H3 2 282.09831283600005 CNP0436643 C15H23Br UHFFFAOYSA ZPAABFCLZTVCEH 0.0 0 22 382 382_CNP0436643 0.0025130895432730962 1.0 InChI=1S/C36H38N2O9/c1-45-29-19-25(7-14-33(42)37-17-15-23-3-9-27(39)10-4-23)20-30(22-29)47-35(34(43)26-8-13-31(41)32(21-26)46-2)36(44)38-18-16-24-5-11-28(40)12-6-24/h3-14,19-22,34-35,39-41,43H,15-18H2,1-2H3,(H,37,42)(H,38,44) 1572.0;973.0;973.0;1073.0;720.0;720.0;696.0;753.0;653.0;696.0;918.0;348.0;448.0;708.0 2 127.0394:[c]([c]c([c][O])O[C])[C][O];195.0634:[c]1[c]c([c]c(c1[O])O[C])[C]([C][C][O])[O];196.0679:[c]1[c]c([c]c(c1[O])O[C])[C]([C][C][O])[O];213.0718:[c]1[c]c([c]c(c1[O])O[C])[C]([C]([C][O])[O])[O];281.0983:[c]1[c]c([c][c]c1[O])[C][C]N=C([C]=[C]c2[c]c([c][c][c]2)[O])[O];282.1018:[c]1[c]c([c][c]c1[O])[C][C]N=C([C]=[C]c2[c]c([c][c][c]2)[O])[O];299.1105:[c]1[c]c([c][c]c1[O])[C][C]N=C([C]Oc2[c][c][c]c([c]2)O[C])[O];367.1357:[c]1[c]c([c][c]c1[O])[C][C]N=C([C]Oc2[c]c([C]=[C]C(=[N])[O])[c]c([c]2)O[C])[O];368.1392:[c]1[c]c([c][c]c1[O])[C][C]N=C([C]Oc2[c]c([C]=[C]C(=[N])[O])[c]c([c]2)O[C])[O];385.1469:[c]1[c]c([c]c(c1[O])O[C])[C]([C]Oc2[c]c([C]=[C]C(=N[C][C])[O])[c]c([c]2)O[C])[O];386.1348:[c]1[c]c([c]c(c1[O])O[C])[C]([C]([C][O])Oc2[c]c([C]=[C]C(=[N])[O])[c]c([c]2)O[C])[O];453.1744:[c]1[c]c([c][c]c1[O])[C][C]N=C([C]([C](c2[c][c]c(c([c]2)O[C])[O])[O])Oc3[c][c][c]c([c]3)O[C])[O];454.173:[c]1[c]c([c][c]c1[O])[C][C]N=C([C]([C](c2[c][c]c(c([c]2)O[C])[O])[O])Oc3[c][c][c]c([c]3)O[C])[O];471.183:[c]1[c]c([c][c][c]1)[C][C]N=C([C]=[C]c2[c]c([c]c([c]2)O[C]C(=N[C][C]c3[c][c]c([c][c]3)[O])[O])O[C])[O] 642.257730796 CNP0239962 C36H38N2O9 127.0394:[C6H7O3]+;195.0634:[C10H11O4]+;196.0679:[C10H11O4]+H+;213.0718:[C10H11O5+H]+H+;281.0983:[C17H15NO3]+;282.1018:[C17H15NO3]+H+;299.1105:[C17H17NO4]+;367.1357:[C20H20N2O5-H]+;368.1392:[C20H20N2O5]+;385.1469:[C21H23NO6]+;386.1348:[C20H20NO7]+;453.1744:[C25H26NO7]+H+;454.173:[C25H26NO7+H]+H+;471.183:[C28H26N2O5]+H+ UHFFFAOYSA IIXVPTUAJVHQCM 354.2593274292009 127.0394_83.3;195.0634_499.5;196.0679_74.9;213.0718_144.9;281.0983_999.0;282.1018_183.2;299.1105_399.6;367.1357_682.7;368.1392_113.2;385.1469_316.4;386.1348_68.3;453.1744_299.7;454.173_73.3;471.183_143.2 14 14 719 719_CNP0239962 1.0 1.0 InChI=1S/C36H38N2O9/c1-45-31-22-26(9-14-29(31)41)34(43)35(36(44)38-20-18-24-5-12-28(40)13-6-24)47-30-15-7-25(21-32(30)46-2)8-16-33(42)37-19-17-23-3-10-27(39)11-4-23/h3-16,21-22,34-35,39-41,43H,17-20H2,1-2H3,(H,37,42)(H,38,44) 1572.0;973.0;973.0;1073.0;720.0;720.0;696.0;753.0;653.0;696.0;918.0;348.0;448.0;708.0 2 127.0394:[c]([c]c([c][O])O[C])[C][O];195.0634:[c]1[c]c([c]c(c1[O])O[C])[C]([C][C][O])[O];196.0679:[c]1[c]c([c]c(c1[O])O[C])[C]([C][C][O])[O];213.0718:[c]1[c]c([c]c(c1[O])O[C])[C]([C]([C][O])[O])[O];281.0983:[c]1[c]c([c][c]c1[O])[C][C]N=C([C]=[C]c2[c][c][c]c([c]2)[O])[O];282.1018:[c]1[c]c([c][c]c1[O])[C][C]N=C([C]=[C]c2[c][c][c]c([c]2)[O])[O];299.1105:[c]1[c]c([c][c]c1[O])[C][C]N=C([C]Oc2[c][c][c][c]c2O[C])[O];367.1357:[c]1[c]c([c][c]c1[O])[C][C]N=C([C]Oc2[c][c]c([C]=[C]C(=[N])[O])[c]c2O[C])[O];368.1392:[c]1[c]c([c][c]c1[O])[C][C]N=C([C]Oc2[c][c]c([C]=[C]C(=[N])[O])[c]c2O[C])[O];385.1469:[c]1[c]c([c]c(c1[O])O[C])[C]([C]Oc2[c][c]c([C]=[C]C(=N[C][C])[O])[c]c2O[C])[O];386.1348:[c]1[c]c([c]c(c1[O])O[C])[C]([C]([C][O])Oc2[c][c]c([C]=[C]C(=[N])[O])[c]c2O[C])[O];453.1744:[c]1[c]c([c][c]c1[O])[C][C]N=C([C]([C](c2[c][c]c(c([c]2)O[C])[O])[O])Oc3[c][c][c][c]c3O[C])[O];454.173:[c]1[c]c([c][c]c1[O])[C][C]N=C([C]([C](c2[c][c]c(c([c]2)O[C])[O])[O])Oc3[c][c][c][c]c3O[C])[O];471.183:[c]1[c]c([c][c][c]1)[C][C]N=C([C]=[C]c2[c][c]c(c([c]2)O[C])O[C]C(=N[C][C]c3[c][c]c([c][c]3)[O])[O])[O] 642.257730796 CNP0385335 C36H38N2O9 127.0394:[C6H7O3]+;195.0634:[C10H11O4]+;196.0679:[C10H11O4]+H+;213.0718:[C10H11O5+H]+H+;281.0983:[C17H15NO3]+;282.1018:[C17H15NO3]+H+;299.1105:[C17H17NO4]+;367.1357:[C20H20N2O5-H]+;368.1392:[C20H20N2O5]+;385.1469:[C21H23NO6]+;386.1348:[C20H20NO7]+;453.1744:[C25H26NO7]+H+;454.173:[C25H26NO7+H]+H+;471.183:[C28H26N2O5]+H+ UHFFFAOYSA RMSITXIMTOOGNZ 354.2593274292009 127.0394_83.3;195.0634_499.5;196.0679_74.9;213.0718_144.9;281.0983_999.0;282.1018_183.2;299.1105_399.6;367.1357_682.7;368.1392_113.2;385.1469_316.4;386.1348_68.3;453.1744_299.7;454.173_73.3;471.183_143.2 14 14 719 719_CNP0385335 0.01751583039199498 0.9356434414316048 InChI=1S/C35H38N4O6S/c1-20(35(42)36-16-15-31-39-28(19-46-31)22-9-7-6-8-10-22)37-27-14-12-24-25(18-29(27)41)26(38-21(2)40)13-11-23-17-30(43-3)33(44-4)34(45-5)32(23)24/h6-10,12,14,17-20,26H,11,13,15-16H2,1-5H3,(H,36,42)(H,37,41)(H,38,40) 1061.0;1529.0;1629.0;1982.0;1056.0;1056.0;696.0;405.0;305.0;1044.0;1044.0;405.0;1629.0;1691.0 2 127.0394:[C]([C]c1n[c][c]s1)[N];195.0634:[C]([C]c1nc([c]s1)-[c])N=C([C][C])[O];196.0679:[C]([C]c1nc([c]s1)-[c])N=C([C][C])[O];213.0718:[C]([C][c]s)N=C([C]([C])[N]c([c])c=O)[O];281.0983:[c]1[c][c][c]c([c]1)-c2[c]sc([C][C]N=[C][C]([C])[N][c][c])n2;282.1018:[c]1[c][c][c]c([c]1)-c2[c]sc([C][C]N=[C][C]([C])[N][c][c])n2;299.1105:[c]1[c][c][c]c([c]1)-c2[c]sc([C][C]N=C([C]([C])[N][c][c])[O])n2;367.1357:[C]1[C]c2[c]c(c(c(c2-c3[c][c][c]c([c]c3[C]1N=C([C])[O])=O)O[C])O[C])O[C];368.1392:[C]1[C]c2[c]c(c(c(c2-c3[c][c][c]c([c]c3[C]1N=C([C])[O])=O)O[C])O[C])O[C];385.1469:[c]1[c][c]c([c]c(c1[N][C]([C])C(=N[C][C]c2n[c][c]s2)[O])=O)[C]([C])N=C([C])[O];386.1348:[c]1[c][c]c([c]c(c1[N][C]([C])C(=N[C][C]c2n[c][c]s2)[O])=O)[C]([C])N=C([C])[O];453.1744:[C]1[C]c2[c]c(c(c(c2-c3[c][c]c(c([c]c3[C]1N=C([C])[O])=O)[N][C]([C])C(=[N])[O])O[C])O[C])O[C];454.173:[c]1[c][c][c]c([c]1)-c2[c]sc([C][C]N=C([C]([C])[N]c3[c][c]c-4c([c]c3=O)[C][C][C]c([c])[c]4)[O])n2;471.183:[C]1[C]c2[c]c(c(c(c2-c3[c][c]c(c([c]c3[C]1)=O)[N][C]([C])C(=N[C][C][c]s)[O])O[C])O[C])O[C] 642.2512059359999 CNP0152324 C35H38N4O6S 127.0394:[C5H5N2S+H]+H+;195.0634:[C9H10N2OS]+H+;196.0679:[C9H10N2OS+H]+H+;213.0718:[C9H11N2O2S+H]+H+;281.0983:[C16H15N3S]+;282.1018:[C16H15N3S]+H+;299.1105:[C16H17N3OS]+;367.1357:[C21H22NO5-H]+;368.1392:[C21H22NO5]+;385.1469:[C19H21N4O3S]+;386.1348:[C19H21N4O3S]+H+;453.1744:[C24H28N3O6-H]+;454.173:[C27H25N3O2S-H]+;471.183:[C25H28N2O5S+2H]+H+ UHFFFAOYSA VXBARAWEYIZITH 331.4604162751032 127.0394_83.3;195.0634_499.5;196.0679_74.9;213.0718_144.9;281.0983_999.0;282.1018_183.2;299.1105_399.6;367.1357_682.7;368.1392_113.2;385.1469_316.4;386.1348_68.3;453.1744_299.7;454.173_73.3;471.183_143.2 14 14 719 719_CNP0152324 0.01681521197413285 0.8561904808022083 InChI=1S/C36H38N2O9/c1-46-32-18-24(19-33(47-2)35(32)44)17-29(36(45)38-16-14-23-5-10-27(40)11-6-23)28-21-31(42)30(41)20-25(28)7-12-34(43)37-15-13-22-3-8-26(39)9-4-22/h3-6,8-11,17-21,39-42,44H,7,12-16H2,1-2H3,(H,37,43)(H,38,45) 1324.0;1672.0;808.0;708.0;448.0;753.0;653.0;696.0;610.0;1529.0;896.0;708.0 2 127.0394:c([c])(c([c]O[C])[O])O[C];213.0718:[c]1[c]c([c][c]c1[O])[C][C][N]C(C(=[C])[c][c])=O;281.0983:[c]1[c]c([c][c][c]1)[C][C]N=C([C][C]c2[c]c(c([c][c]2)[O])[O])[O];282.1018:[c]1[c]c([c][c][c]1)[C][C]N=C([C][C]c2[c]c(c([c][c]2)[O])[O])[O];299.1105:[c]1[c]c([c][c]c1[O])[C][C]N=C([C][C]c2[c]c(c([c][c]2)[O])[O])[O];367.1357:[c]1[c]c([c][c]c1[O])[C][C][N]C(C(=[C])c2[c]c(c([c]c2[C][C]C(=[N])[O])[O])[O])=O;368.1392:[c]1[c]c([c][c]c1[O])[C][C][N]C(C(=[C])c2[c]c(c([c]c2[C][C]C(=[N])[O])[O])[O])=O;385.1469:[C]([C]c1[c]c(c([c]c1[C]=[C]c2[c]c(c(c([c]2)O[C])[O])O[C])[O])[O])C(=N[C][C])[O];386.1348:[C]([C]c1[c]c(c([c]c1C(=[C]c2[c]c(c(c([c]2)O[C])[O])O[C])[C]=O)[O])[O])C(=[N])[O];453.1744:[C]([C]c1[c]c(c([c]c1C(=[C]c2[c]c(c(c([c]2)O[C])[O])O[C])C([N])=O)[O])[O])C(=N[C][C][c][c])[O];454.173:[C]([C]c1[c]c(c([c]c1C(=[C]c2[c]c(c(c([c]2)O[C])[O])O[C])C([N][C][C])=O)[O])[O])C(=N[C][C])[O];471.183:[c]1[c]c([c][c][c]1)[C][C]N=C([C][C]c2[c]c(c([c]c2C(=[C])C([N][C][C]c3[c][c]c([c][c]3)[O])=O)[O])[O])[O] 642.257730796 CNP0393736 C36H38N2O9 127.0394:[C6H8O3-H]+;213.0718:[C13H12NO2-H]+;281.0983:[C17H16NO3-H]+;282.1018:[C17H16NO3]+;299.1105:[C17H18NO4-H]+;367.1357:[C20H20N2O5-H]+;368.1392:[C20H20N2O5]+;385.1469:[C21H23NO6]+;386.1348:[C20H19NO7]+H+;453.1744:[C24H25N2O7]+;454.173:[C24H28N2O7-2H]+;471.183:[C28H27N2O5]+ UHFFFAOYSA VASQGZWVOIBRRE 303.3134638802744 127.0394_83.3;213.0718_144.9;281.0983_999.0;282.1018_183.2;299.1105_399.6;367.1357_682.7;368.1392_113.2;385.1469_316.4;386.1348_68.3;453.1744_299.7;454.173_73.3;471.183_143.2 12 14 719 719_CNP0393736 0.015828380655182103 0.7702827199255033 InChI=1S/C31H43ClO12/c1-9-14(2)27(36)43-21-12-22(41-18(6)34)30(13-39-30)24-26(42-19(7)35)31(38)16(4)28(37)44-25(31)23(32)15(3)10-11-20(29(21,24)8)40-17(5)33/h14,16,20-26,38H,3,9-13H2,1-2,4-8H3 796.0;1256.0;1156.0;1044.0;1256.0;1156.0;1144.0;1056.0;1056.0;1144.0;1256.0;1044.0;1044.0;1056.0 2 127.0394:C([C])(=O)O[C]([C])[C]1[C]O1;195.0634:C([C])(=O)O[C]1[C][C]([C]([C])[C]C21[C]O2)[O];196.0679:C([C])(=O)O[C]1[C][C]([C]([C])[C]C21[C]O2)[O];213.0718:[C]([C])C(=O)O[C][C][C]([C]1[C]O1)OC([C])=O;281.0983:C([C])(=O)O[C]([C])C1([C])[C]([C][C](C2([C]O2)[C]1)OC([C])=O)[O];282.1018:C([C])(=O)O[C]([C])C1([C])[C]([C][C](C2([C]O2)[C]1)OC([C])=O)[O];299.1105:C([C])(=O)O[C]1[C][C]([C]([C])[C]([C]OC([C])=O)C21[C]O2)O[C]=O;367.1357:[C]1([C])C(=O)O[C]C1([C]([C]2[C]([C])[C][C][C](C32[C]O3)OC([C])=O)OC([C])=O)[O];368.1392:[C]1([C])C(=O)O[C]C1([C]([C]2[C]([C])[C][C][C](C32[C]O3)OC([C])=O)OC([C])=O)[O];385.1469:C([C])(=O)O[C]([C])C1([C])[C]([C][C](C2([C]O2)[C]1[C]OC([C])=O)OC([C])=O)O[C]=O;386.1348:[C]1[C]C(=[C])[C]([C]2C([C]([C])C(=O)O2)([C]([C]([C]([C])[C]1)[C]3[C]O3)OC([C])=O)[O])Cl;453.1744:[C]([C])([C])C(=O)O[C]1[C][C](C2([C]O2)[C]([C](C3([C]([C])C(=O)O[C]3)[O])OC([C])=O)[C]1[C])OC([C])=O;454.173:[C]([C])([C])C(=O)O[C]1[C][C](C2([C]O2)[C]([C](C3([C]([C])C(=O)O[C]3)[O])OC([C])=O)[C]1[C])OC([C])=O;471.183:[C]([C])[C]([C])C(=O)O[C]C1([C])[C]([C][C]C(=[C])[C]([C]2C([C]([C])C(=O)O2)([C]([C]1)OC([C])=O)[O])Cl)[O] 642.2443044959998 CNP0425117 C31H43ClO12 127.0394:[C6H8O3-H]+;195.0634:[C10H13O4-2H]+;196.0679:[C10H13O4-H]+;213.0718:[C10H13O5]+;281.0983:[C14H19O6-2H]+;282.1018:[C14H19O6-H]+;299.1105:[C14H17O7+H]+H+;367.1357:[C18H23O8]+;368.1392:[C18H23O8]+H+;385.1469:[C18H23O9+H]+H+;386.1348:[C19H24ClO6+2H]+H+;453.1744:[C22H29O10]+;454.173:[C22H29O10]+H+;471.183:[C23H32ClO8]+ UHFFFAOYSA LRFGSFLHFBEWPF 272.8798382911443 127.0394_83.3;195.0634_499.5;196.0679_74.9;213.0718_144.9;281.0983_999.0;282.1018_183.2;299.1105_399.6;367.1357_682.7;368.1392_113.2;385.1469_316.4;386.1348_68.3;453.1744_299.7;454.173_73.3;471.183_143.2 14 14 719 719_CNP0425117 0.014497069031648829 0.767953484093914 InChI=1S/C31H43ClO12/c1-14(2)11-23(36)43-21-12-22(41-18(6)34)30(13-39-30)25-27(42-19(7)35)31(38)16(4)28(37)44-26(31)24(32)15(3)9-10-20(29(21,25)8)40-17(5)33/h14,16,20-22,24-27,38H,3,9-13H2,1-2,4-8H3 796.0;1256.0;1156.0;1392.0;1256.0;1156.0;1144.0;1056.0;1056.0;1144.0;1256.0;1044.0;1044.0;1056.0 2 127.0394:C([C])(=O)O[C]([C])[C]1[C]O1;195.0634:C([C])(=O)O[C]1[C][C]([C]([C])[C]C21[C]O2)[O];196.0679:C([C])(=O)O[C]1[C][C]([C]([C])[C]C21[C]O2)[O];213.0718:C([C])(=O)O[C]([C])C1([C]O1)[C][C]OC([C])=O;281.0983:C([C])(=O)O[C]([C])C1([C])[C]([C][C](C2([C]O2)[C]1)OC([C])=O)[O];282.1018:C([C])(=O)O[C]([C])C1([C])[C]([C][C](C2([C]O2)[C]1)OC([C])=O)[O];299.1105:C([C])(=O)O[C]1[C][C]([C]([C])[C]([C]OC([C])=O)C21[C]O2)O[C]=O;367.1357:[C]1([C])C(=O)O[C]C1([C]([C]2[C]([C])[C][C][C](C32[C]O3)OC([C])=O)OC([C])=O)[O];368.1392:[C]1([C])C(=O)O[C]C1([C]([C]2[C]([C])[C][C][C](C32[C]O3)OC([C])=O)OC([C])=O)[O];385.1469:C([C])(=O)O[C]C1([C])[C]([C][C](C2([C]O2)[C]1[C]OC([C])=O)OC([C])=O)OC([C])=O;386.1348:[C]1[C]C(=[C])[C]([C]2C([C]([C])C(=O)O2)([C]([C]([C]([C])[C]1)[C]3[C]O3)OC([C])=O)[O])Cl;453.1744:[C]([C])[C]C(=O)O[C]1[C][C](C2([C]O2)[C]([C](C3([C]([C])C(=O)O[C]3)[O])OC([C])=O)[C]1[C])OC([C])=O;454.173:[C]([C])[C]C(=O)O[C]1[C][C](C2([C]O2)[C]([C](C3([C]([C])C(=O)O[C]3)[O])OC([C])=O)[C]1[C])OC([C])=O;471.183:[C]1[C]C(=[C])[C]([C]2C([C]([C])C(=O)O2)([C]([C]C([C])([C]1[O])[C]OC([C][C]([C])[C])=O)OC([C])=O)[O])Cl 642.2443044959998 CNP0139055 C31H43ClO12 127.0394:[C6H8O3-H]+;195.0634:[C10H13O4-2H]+;196.0679:[C10H13O4-H]+;213.0718:[C10H13O5]+;281.0983:[C14H19O6-2H]+;282.1018:[C14H19O6-H]+;299.1105:[C14H17O7+H]+H+;367.1357:[C18H23O8]+;368.1392:[C18H23O8]+H+;385.1469:[C18H23O9+H]+H+;386.1348:[C19H24ClO6+2H]+H+;453.1744:[C22H29O10]+;454.173:[C22H29O10]+H+;471.183:[C23H32ClO8]+ UHFFFAOYSA RUUYNOJIWKAXLY 272.05468477202146 127.0394_83.3;195.0634_499.5;196.0679_74.9;213.0718_144.9;281.0983_999.0;282.1018_183.2;299.1105_399.6;367.1357_682.7;368.1392_113.2;385.1469_316.4;386.1348_68.3;453.1744_299.7;454.173_73.3;471.183_143.2 14 14 719 719_CNP0139055 0.014477956425465338 0.7676365000351998 InChI=1S/C31H43ClO12/c1-14(2)11-23(36)43-22-12-21(41-18(6)34)29(8)20(40-17(5)33)10-9-15(3)24(32)26-31(38,16(4)28(37)44-26)27(42-19(7)35)25(29)30(22)13-39-30/h14,16,20-22,24-27,38H,3,9-13H2,1-2,4-8H3 1034.0;1256.0;1156.0;1404.0;1256.0;1156.0;1144.0;1056.0;1056.0;1144.0;1256.0;1044.0;1044.0;1044.0 2 127.0394:[C]1([C])C(=O)O[C]([C])[C]1[O];195.0634:C([C])(=O)O[C]1[C][C](C2([C]O2)[C][C]1[C])[O];196.0679:C([C])(=O)O[C]1[C][C](C2([C]O2)[C][C]1[C])[O];213.0718:[C]([C])([C]=O)[C]([C]([C][C]1[C]O1)OC([C])=O)[O];281.0983:C([C])(=O)O[C]([C])C1([C])[C]([C][C](C2([C]O2)[C]1)[O])OC([C])=O;282.1018:C([C])(=O)O[C]([C])C1([C])[C]([C][C](C2([C]O2)[C]1)[O])OC([C])=O;299.1105:C([C])(=O)O[C]1[C][C](C2([C]O2)[C]([C]OC([C])=O)[C]1[C])O[C]=O;367.1357:[C]1([C])C(=O)O[C]C1([C]([C]2[C]([C])[C]([C][C]C32[C]O3)OC([C])=O)OC([C])=O)[O];368.1392:[C]1([C])C(=O)O[C]C1([C]([C]2[C]([C])[C]([C][C]C32[C]O3)OC([C])=O)OC([C])=O)[O];385.1469:C([C])(=O)O[C]C1([C])[C]([C][C](C2([C]O2)[C]1[C]OC([C])=O)OC([C])=O)OC([C])=O;386.1348:[C]1[C]C(=[C])[C]([C]2C([C]([C])C(=O)O2)([C]([C]([C]([C])[C]1)[C]3[C]O3)OC([C])=O)[O])Cl;453.1744:[C]([C])[C]C(=O)O[C]1[C][C]([C]([C])[C]([C](C2([C]([C])C(=O)O[C]2)[O])OC([C])=O)C31[C]O3)OC([C])=O;454.173:[C]([C])[C]C(=O)O[C]1[C][C]([C]([C])[C]([C](C2([C]([C])C(=O)O[C]2)[O])OC([C])=O)C31[C]O3)OC([C])=O;471.183:[C][C]C(=[C])[C]([C]1C([C]([C])C(=O)O1)([C]([C]C2([C]O2)[C]([C])OC([C][C]([C])[C])=O)OC([C])=O)[O])Cl 642.2443044959998 CNP0298640 C31H43ClO12 127.0394:[C6H7O3]+;195.0634:[C10H13O4-2H]+;196.0679:[C10H13O4-H]+;213.0718:[C10H12O5]+H+;281.0983:[C14H19O6-2H]+;282.1018:[C14H19O6-H]+;299.1105:[C14H17O7+H]+H+;367.1357:[C18H23O8]+;368.1392:[C18H23O8]+H+;385.1469:[C18H23O9+H]+H+;386.1348:[C19H24ClO6+2H]+H+;453.1744:[C22H29O10]+;454.173:[C22H29O10]+H+;471.183:[C23H32ClO8]+ UHFFFAOYSA BPTIHLAEBKDNDC 271.9423902125756 127.0394_83.3;195.0634_499.5;196.0679_74.9;213.0718_144.9;281.0983_999.0;282.1018_183.2;299.1105_399.6;367.1357_682.7;368.1392_113.2;385.1469_316.4;386.1348_68.3;453.1744_299.7;454.173_73.3;471.183_143.2 14 14 719 719_CNP0298640 0.014475355404392896 0.7542541622591977 InChI=1S/C30H42O15/c1-14(2)5-7-16-9-18(27(28(40)41)44-21(35)11-30(4,42)10-20(33)34)17(8-6-15(3)12-31)22(36)26(16)45-29-25(39)24(38)23(37)19(13-32)43-29/h5-6,9,19,23-25,27,29,31-32,36-39,42H,7-8,10-13H2,1-4H3,(H,33,34)(H,40,41) 820.0;1684.0;1584.0;1584.0;1672.0;1572.0;1572.0;796.0;696.0;1584.0;1584.0;1068.0;1068.0;896.0 2 127.0394:[C]([C]C([C])([C][C]=O)[O])=O;195.0634:[C]([C]=C([C])[C][O])[c]c([c])[C](C(=O)[O])[O];196.0679:[C]([C]=C([C])[C][O])[c]c([c])[C](C(=O)[O])[O];213.0718:[C]([C]=C([C])[C][O])c([c][C](C(=O)[O])[O])[c][O];281.0983:[C]([C]=C([C])[C][O])[c]c([c])[C](C(=O)[O])OC([C][C]([C])[O])=O;282.1018:[C]([C]=C([C])[C][O])[c]c([c])[C](C(=O)[O])OC([C][C]([C])[O])=O;299.1105:[C]([C]=[C][C])c([c])c([c][O])O[C]1[C]([C]([C]([C]([C][O])O1)[O])[O])[O];367.1357:[C]([C]=C([C])[C][O])c1[c][c]c([C])c(c1[O])O[C]2[C]([C]([C]([C]([C][O])O2)[O])[O])[O];368.1392:[C]([C]=C([C])[C][O])c1[c][c]c([C])c(c1[O])O[C]2[C]([C]([C]([C]([C][O])O2)[O])[O])[O];385.1469:[C]([C]=C([C])[C])c([c][c][C]C(=O)[O])c([c][O])O[C]1[C]([C]([C]([C]([C][O])O1)[O])[O])[O];386.1348:[C]([C]=C([C])[C][O])c([c][C](C(=O)[O])OC([C]C([C])([C]C(=O)[O])[O])=O)c([c][O])[O];453.1744:[C]([C]=C([C])[C])c1[c]c(c([C][C]=C([C])[C][O])c(c1O[C]([C]([C]([C][O])[O])[O])[O])[O])[C](C(=O)[O])[O];454.173:[C]([C]=C([C])[C])c1[c]c(c([C][C]=C([C])[C][O])c(c1O[C]([C]([C]([C][O])[O])[O])[O])[O])[C](C(=O)[O])[O];471.183:[C]([C]=C([C])[C])c1[c]c(c([C])c(c1O[C]2[C]([C]([C]([C]([C][O])O2)[O])[O])[O])[O])[C](C(=O)[O])OC([C])=O 642.2523706439999 CNP0204961 C30H42O15 127.0394:[C6H8O3-H]+;195.0634:[C10H12O4-H]+;196.0679:[C10H12O4]+;213.0718:[C10H12O5]+H+;281.0983:[C14H18O6-H]+;282.1018:[C14H18O6]+;299.1105:[C14H19O7]+;367.1357:[C18H24O8-H]+;368.1392:[C18H24O8]+;385.1469:[C18H24O9]+H+;386.1348:[C17H21O10]+H+;453.1744:[C22H29O10]+;454.173:[C22H29O10]+H+;471.183:[C22H28O11+2H]+H+ UHFFFAOYSA WIQDKZLWADSPMQ 267.2015722326188 127.0394_83.3;195.0634_499.5;196.0679_74.9;213.0718_144.9;281.0983_999.0;282.1018_183.2;299.1105_399.6;367.1357_682.7;368.1392_113.2;385.1469_316.4;386.1348_68.3;453.1744_299.7;454.173_73.3;471.183_143.2 14 14 719 719_CNP0204961 0.015509780943373222 0.6437446792612651 InChI=1S/C30H42O15/c1-14-6-5-9-16(33)8-4-2-3-7-15-10-17(42-29-26(38)24(36)22(34)19(12-31)44-29)11-18(21(15)28(40)41-14)43-30-27(39)25(37)23(35)20(13-32)45-30/h3,7,10-11,14,19-20,22-27,29-32,34-39H,2,4-6,8-9,12-13H2,1H3 1044.0;1156.0;1256.0;1056.0;1056.0;1156.0;1504.0;1056.0;1056.0;1244.0 2 127.0394:[C]([C][C][C]=O)[C]O[C]=O;281.0983:[C](=[C])c1[c][c][c]c([c]1)O[C]2[C]([C]([C]([C]([C][O])O2)[O])[O])[O];282.1018:[C](=[C])c1[c][c][c]c([c]1)O[C]2[C]([C]([C]([C]([C][O])O2)[O])[O])[O];367.1357:[C]([C][C])[C]([C])OC(c1[c][c][c][c]c1O[C]2[C]([C]([C]([C]([C][O])O2)[O])[O])[O])=O;368.1392:[C]([C][C])[C]([C])OC(c1[c][c][c][c]c1O[C]2[C]([C]([C]([C]([C][O])O2)[O])[O])[O])=O;385.1469:[C]([C][C])[C]([C])OC(c1[c][c]c([c]c1O[C]2[C]([C]([C]([C]([C][O])O2)[O])[O])[O])[O])=O;386.1348:[C]([C])([C])OC(c1[c][c]c([c]c1O[C]2[C]([C]([C]([C]([C][O])O2)[O])[O])[O])O[C][O])=O;453.1744:[C]([C])[C]C([C][C][C][C]([C])OC(c1[c][c]c([c]c1O[C]2[C]([C]([C]([C]([C][O])O2)[O])[O])[O])[O])=O)=O;454.173:[C]([C])[C]C([C][C][C][C]([C])OC(c1[c][c]c([c]c1O[C]2[C]([C]([C]([C]([C][O])O2)[O])[O])[O])[O])=O)=O;471.183:[C]([C][C][C])=[C]c1[c]c([c]c([c]1)O[C]2[C]([C]([C]([C]([C][O])O2)[O])[O])[O])O[C]3[C]([C]([C]([C]O3)[O])[O])[O] 642.2523706439999 CNP0335516 C30H42O15 127.0394:[C6H7O3]+;281.0983:[C14H15O6+H]+H+;282.1018:[C14H15O6+2H]+H+;367.1357:[C18H23O8]+;368.1392:[C18H23O8]+H+;385.1469:[C18H23O9+H]+H+;386.1348:[C17H20O10+H]+H+;453.1744:[C22H29O10]+;454.173:[C22H29O10]+H+;471.183:[C22H28O11+2H]+H+ UHFFFAOYSA XRYVKZBJRKJCDR 228.05255711122243 127.0394_83.3;281.0983_999.0;282.1018_183.2;367.1357_682.7;368.1392_113.2;385.1469_316.4;386.1348_68.3;453.1744_299.7;454.173_73.3;471.183_143.2 10 14 719 719_CNP0335516 0.014170775758540116 0.6326779127128761 InChI=1S/C36H38N2O9/c1-37-14-29(18-6-4-5-17(9-18)15-39)47-25-13-24(40)33-32-20(25)7-8-21-30(32)23(38-36(33)43)12-26-31(21)34(41)22(16-46-26)19-10-27(44-2)35(42)28(11-19)45-3/h4-6,9-13,22,29,34,36-43H,7-8,14-16H2,1-3H3 1324.0;796.0;696.0;1168.0;2020.0;1920.0;1256.0;1244.0;1144.0;1056.0;1213.0;2077.0;708.0 2 127.0394:c([c])(c([c]O[C])[O])O[C];195.0634:c1([c]c(c(c([c]1)O[C])[O])O[C])[C][C][O];196.0679:c1([c]c(c(c([c]1)O[C])[O])O[C])[C][C][O];213.0718:c1([c]c(c(c([c]1)O[C])[O])[O])[C]([C][O])[C][O];281.0983:[c]1[c][c]c([c]c1[C][O])[C]([C][N][C])Oc2[c]c([c]c([c]2)-[c])[O];282.1018:[c]1[c][c]c([c]c1[C][O])[C]([C][N][C])Oc2[c]c([c]c([c]2)-[c])[O];299.1105:[C]1[C]c2[c][c]c(c3c2-c4c1c(c([c]c4[N][C]3[O])O[C])[C][O])[O];367.1357:[C]1[C]c2c([c]c(c3c2-c4c1c(c([c]c4[N][C]3[O])O[C])[C][O])[O])O[C][C][N][C];368.1392:[C]1[C]c2c([c]c(c3c2-c4c1c(c([c]c4[N][C]3[O])O[C])[C][O])[O])O[C][C][N][C];385.1469:[c]1[c][c]c([c][c]1)[C]([C][N][C])Oc2[c]c(c3c-4c2[C][C]c5c4c([c][c][c]5)[N][C]3[O])[O];386.1348:[c]1[c][c]c([c]c1[C][O])[C]([C])Oc2[c]c(c3c-4c2[C][C]c5c4c([c][c][c]5)[N][C]3[O])[O];454.173:[c]1[c][c]c([c]c1[C][O])[C]([C][N][C])Oc2[c]c([c]c-3c2[C][C]c4c3[c][c]c5c4[C]([C]([C]O5)[c])[O])[O];471.183:[c]1[c][c]c([c]c1[C])[C]([C][N][C])Oc2[c]c(c3c-4c2[C][C]c5c4c([c]c6c5[C]([C][C]O6)[O])[N][C]3[O])[O] 642.2577307959999 CNP0313471 C36H38N2O9 127.0394:[C6H8O3-H]+;195.0634:[C10H12O4-H]+;196.0679:[C10H12O4]+;213.0718:[C10H11O5+H]+H+;281.0983:[C17H16NO3-H]+;282.1018:[C17H16NO3]+;299.1105:[C17H14NO4+2H]+H+;367.1357:[C20H21N2O5-2H]+;368.1392:[C20H21N2O5-H]+;385.1469:[C24H21N2O3]+;386.1348:[C24H17NO4+2H]+H+;454.173:[C28H26NO5-2H]+;471.183:[C28H27N2O5]+ UHFFFAOYSA XEMQUJIGDGEWGE 224.1320518369741 127.0394_83.3;195.0634_499.5;196.0679_74.9;213.0718_144.9;281.0983_999.0;282.1018_183.2;299.1105_399.6;367.1357_682.7;368.1392_113.2;385.1469_316.4;386.1348_68.3;454.173_73.3;471.183_143.2 13 14 719 719_CNP0313471 0.01730614452016707 0.562850850500091 InChI=1S/C37H38O10/c1-19-13-23-15-24(36(44)45)17-28(46-37-35(43)34(42)32(40)29(18-38)47-37)31(23)33(41)30(19)27(39)16-22-12-11-21(14-20-7-3-2-4-8-20)25-9-5-6-10-26(22)25/h2-10,13,15,17,21-22,29,32,34-35,37-38,40-43H,11-12,14,16,18H2,1H3,(H,44,45) 2132.0;2120.0;1156.0;1772.0;1772.0;808.0;1156.0;1256.0;1932.0 2 127.0394:c([c])([c][c]O[C])C(=O)[O];281.0983:[c]([C])[c]c1[c]c([c]c([c]1)O[C]O[C]([C][O])[C][O])C(=O)[O];282.1018:[C]([C])[C][C]C(c1c([C])[c]c2[c]c([c][c]c2c1[O])C(=O)[O])=O;299.1105:c1([C])[c][c]c([c]O[C]2[C]([C]([C]([C]([C][O])O2)[O])[O])[O])c([c]1)[O];367.1357:c1([C])[c]c([c])c(c([c])O[C]2[C]([C]([C]([C]([C][O])O2)[O])[O])[O])c(c1C([C])=O)[O];385.1469:[c]1[c][c]c2[C]([C][C][C]([C]C(c3c([C])[c]c4[c]c([c][c]c4c3[O])C(=O)[O])=O)c2[c]1)[C];453.1744:[c]1[c][c][c]c([c]1)[C][C]c2[c][c][c][c]c2[C][C]C(c3c([C])[c]c4[c]c([c]c(c4c3[O])[O])C(=O)[O])=O;454.173:[c]1[c][c][c]c([c]1)[C][C]c2[c][c][c][c]c2[C][C]C(c3c([C])[c]c4[c]c([c]c(c4c3[O])[O])C(=O)[O])=O;471.183:[c]1[c][c]c2[C]([C][C][C]([C]C(c3c([C])[c]c4[c]c([c]c(c4c3[O])O[C][C][O])C(=O)[O])=O)c2[c]1)[C][c][c] 642.246497416 CNP0227929 C37H38O10 127.0394:[C6H4O3+2H]+H+;281.0983:[C14H14O6+2H]+H+;282.1018:[C17H15O4-H]+;299.1105:[C14H16O7+2H]+H+;367.1357:[C18H20O8+2H]+H+;385.1469:[C25H22O4-H]+;453.1744:[C29H23O5+H]+H+;454.173:[C29H23O5+2H]+H+;471.183:[C29H26O6]+H+ UHFFFAOYSA INCAGMVCINIPNO 199.3951637411159 127.0394_83.3;281.0983_999.0;282.1018_183.2;299.1105_399.6;367.1357_682.7;385.1469_316.4;453.1744_299.7;454.173_73.3;471.183_143.2 9 14 719 719_CNP0227929 0.014885722819022106 0.5577171350369182 InChI=1S/C38H34N4O6/c43-27-7-1-23(2-8-27)5-15-33(47)39-19-17-25-21-41-29-11-13-31(45)37(35(25)29)38-32(46)14-12-30-36(38)26(22-42-30)18-20-40-34(48)16-6-24-3-9-28(44)10-4-24/h1-16,21-22,41-46H,17-20H2,(H,39,47)(H,40,48) 1785.0;1685.0;1160.0;1672.0;1572.0;853.0;753.0;348.0;448.0 2 195.0634:[c]1[c]c([c][c][c]1)[C]=[C]C(=N[C][C][c][c])[O];196.0679:[c]1[c]c([c][c][c]1)[C]=[C]C(=N[C][C][c][c])[O];213.0718:[c]1[c]c2c(c([C][C]N=C([C])[O])[c]n2)[c]c1[O];281.0983:[c]1[c]c2c(c([C][C]N=C([C]=[C])[O])[c]n2)c(c1[O])-[c]c([c])[O];282.1018:[c]1[c]c2c(c([C][C]N=C([C]=[C])[O])[c]n2)c(c1[O])-[c]c([c])[O];385.1469:[c]1[c]c2c(c([C][C]N=C([C]=[C])[O])[c]n2)c(c1[O])-c3c([c][c]c4c3c([C][C])[c]n4)[O];386.1348:[c]1[c]c2c(c([C][C]N=C([C]=[C])[O])[c]n2)c(c1[O])-c3c([c][c]c4c3c([C][C])[c]n4)[O];453.1744:[c]1[c]c([c][c]c1[O])[C]=[C]C(=N[C][C]c2[c]nc3[c][c]c(c(c23)-c4c([c][c]c5c4[c][c]n5)[O])[O])[O];454.173:[c]1[c]c([c][c]c1[O])[C]=[C]C(=N[C][C]c2[c]nc3[c][c]c(c(c23)-c4c([c][c]c5c4[c][c]n5)[O])[O])[O] 642.247834808 CNP0296544 C38H34N4O6 195.0634:[C13H11NO-2H]+;196.0679:[C13H11NO-H]+;213.0718:[C12H11N2O2-2H]+;281.0983:[C16H14N2O3-H]+;282.1018:[C16H14N2O3]+;385.1469:[C23H21N3O3-2H]+;386.1348:[C23H21N3O3-H]+;453.1744:[C27H22N3O4]+H+;454.173:[C27H22N3O4+H]+H+ UHFFFAOYSA OIUNULHHOJRJBI 197.57649715391943 195.0634_499.5;196.0679_74.9;213.0718_144.9;281.0983_999.0;282.1018_183.2;385.1469_316.4;386.1348_68.3;453.1744_299.7;454.173_73.3 9 14 719 719_CNP0296544 0.013110294906350116 0.4427620572800105 InChI=1S/C36H38N2O9/c1-22-14-15-28(44-23(2)39)35(21-43-31(40)25-12-8-16-37-19-25)30(46-33(42)26-13-9-17-38-20-26)29(27-18-36(22,35)47-34(27,3)4)45-32(41)24-10-6-5-7-11-24/h5-13,16-17,19-20,22,27-30H,14-15,18,21H2,1-4H3 1244.0;1656.0;1756.0;1756.0;1244.0;1572.0;1584.0 2 195.0634:[c]1[c][c]n[c]c1C(=O)O[C][C]O[C]=O;367.1357:[c]([c])[c]c([c][c])C(=O)O[C]([C]1[C][C]OC1([C])[C])[C]OC(c2[c][c][c]n[c]2)=O;368.1392:[c]([c])[c]c([c][c])C(=O)O[C]([C]1[C][C]OC1([C])[C])[C]OC(c2[c][c][c]n[c]2)=O;385.1469:[c]1[c][c]n[c]c1C(=O)O[C][C]([C]([C][C])OC([C])=O)[C]OC(c2[c][c][c]n[c]2)=O;453.1744:[c]1[c][c][c]c([c]1)C(=O)O[C]2[C]3[C][C]([C]([C]OC([C])=O)[C]2OC(c4[c][c][c]n[c]4)=O)OC3([C])[C];454.173:[c]1[c][c]n[c]c1C(=O)O[C]2[C]([C]3[C]C4([C]([C])[C][C][C]([C]24)OC([C])=O)OC3([C])[C])OC([c][c])=O;471.183:[c]1[c][c]n[c]c1C(=O)O[C]2[C]([C]3[C]C4([C]([C])[C][C][C](C24[C][O])OC([C])=O)OC3([C])[C])OC([c])=O 642.2577307959999 CNP0179758 C36H38N2O9 195.0634:[C9H6NO4+2H]+H+;367.1357:[C21H20NO5]+H+;368.1392:[C21H20NO5+H]+H+;385.1469:[C20H19N2O6+H]+H+;453.1744:[C25H24NO7+2H]+H+;454.173:[C25H28NO7]+;471.183:[C25H29NO8]+ UHFFFAOYSA GUPGDYOAGLYLJL 156.85258862318585 195.0634_499.5;367.1357_682.7;368.1392_113.2;385.1469_316.4;453.1744_299.7;454.173_73.3;471.183_143.2 7 14 719 719_CNP0179758 0.011846144895442673 0.4190500853628169 InChI=1S/C36H38N2O9/c1-21-17-27(44-32(41)24-13-9-15-37-19-24)30(43-22(2)39)35(5)28(45-31(40)23-11-7-6-8-12-23)18-26-29(36(21,35)47-34(26,3)4)46-33(42)25-14-10-16-38-20-25/h6-16,19-21,26-30H,17-18H2,1-5H3 1244.0;1920.0;1656.0;1756.0;1144.0;1244.0;1392.0;1584.0 2 195.0634:[c]1[c][c]n[c]c1C(=O)O[C][C]O[C]=O;196.0679:[C]([C])[C][C]([C]OC([C])=O)OC([c][c])=O;367.1357:[c]([c])[c]c([c][c])C(=O)O[C][C][C]1[C]([C]OC1([C])[C])OC(c2[c][c][c]n[c]2)=O;368.1392:[c]([c])[c]c([c][c])C(=O)O[C][C][C]1[C]([C]OC1([C])[C])OC(c2[c][c][c]n[c]2)=O;386.1348:[c]1[c][c][c]c([c]1)C(=O)O[C]2[C][C]3[C]([C](C2([C])[C]OC([C])=O)OC3([C])[C])O[C]=O;453.1744:[c]1[c][c][c]c([c]1)C(=O)O[C]2[C][C]3[C]([C](C2([C])[C]O[C]=O)OC3([C])[C])OC(c4[c][c][c]n[c]4)=O;454.173:[c]1[c][c]n[c]c1C(=O)O[C]([C][C]([C])[C]([C]OC(c2[c][c][c]n[c]2)=O)O[C]([C])[C])[C]OC([C])=O;471.183:[c]1[c][c]n[c]c1C(=O)O[C]2[C]3[C][C](C4([C])[C]([C]([C][C]([C])C24OC3([C])[C])[O])OC([C])=O)OC([c])=O 642.2577307959999 CNP0163917 C36H38N2O9 195.0634:[C9H6NO4+2H]+H+;196.0679:[C10H12O4]+;367.1357:[C21H20NO5]+H+;368.1392:[C21H20NO5+H]+H+;386.1348:[C21H23O7-H]+;453.1744:[C25H24NO7+2H]+H+;454.173:[C24H26N2O7]+;471.183:[C25H29NO8]+ UHFFFAOYSA FVMMOSQBOWPRQW 148.45240139978074 195.0634_499.5;196.0679_74.9;367.1357_682.7;368.1392_113.2;386.1348_68.3;453.1744_299.7;454.173_73.3;471.183_143.2 8 14 719 719_CNP0163917 0.011655038135366447 0.3837504930744062 InChI=1S/C36H38N2O9/c1-22-16-27(44-23(2)39)17-35(21-43-31(40)25-12-8-14-37-19-25)30(46-32(41)24-10-6-5-7-11-24)29(28-18-36(22,35)47-34(28,3)4)45-33(42)26-13-9-15-38-20-26/h5-15,19-20,22,27-30H,16-18,21H2,1-4H3 1244.0;1656.0;1756.0;1144.0;1244.0;1584.0 2 195.0634:[c]1[c][c]n[c]c1C(=O)O[C][C]O[C]=O;367.1357:[c]([c])[c]c([c][c])C(=O)O[C][C]([C]1[C][C]OC1([C])[C])OC(c2[c][c][c]n[c]2)=O;368.1392:[c]([c])[c]c([c][c])C(=O)O[C][C]([C]1[C][C]OC1([C])[C])OC(c2[c][c][c]n[c]2)=O;453.1744:[c]1[c][c]n[c]c1C(=O)O[C]C2([C])[C]([C]([C]3[C][C]2OC3([C])[C])OC(c4[c][c][c]n[c]4)=O)O[C]=O;454.173:[c]1[c][c]n[c]c1C(=O)O[C]C2([C])[C]([C]([C]3[C][C]2OC3([C])[C])OC(c4[c][c][c]n[c]4)=O)O[C]=O;471.183:[c]1[c][c]n[c]c1C(=O)O[C]2[C]3[C]C4([C]([C])[C][C]([C]C4([C][O])[C]2OC([c])=O)OC([C])=O)OC3([C])[C] 642.2577307959999 CNP0311246 C36H38N2O9 195.0634:[C9H6NO4+2H]+H+;367.1357:[C21H20NO5]+H+;368.1392:[C21H20NO5+H]+H+;453.1744:[C24H23N2O7+H]+H+;454.173:[C24H23N2O7+2H]+H+;471.183:[C25H29NO8]+ UHFFFAOYSA RFUAISJKEMKWHD 135.94719157716335 195.0634_499.5;367.1357_682.7;368.1392_113.2;453.1744_299.7;454.173_73.3;471.183_143.2 6 14 719 719_CNP0311246 0.011361923945534027 0.365172397529199 InChI=1S/C36H38N2O9/c1-42-28-14-35-6-3-23(37(35)7-4-18-9-24-26(46-16-44-24)11-20(18)30(35)32(28)39)22-13-36-15-29(43-2)33(40)31(36)21-12-27-25(45-17-47-27)10-19(21)5-8-38(36)34(22)41/h9-12,14-15,22-23,30-33,39-40H,3-8,13,16-17H2,1-2H3 1920.0;2020.0;808.0;708.0;708.0;753.0;2120.0 2 195.0634:[c]([c]c1[c]O[C]O1)[C][C](C(=[C])O[C])[O];196.0679:[c]([c]c1[c]O[C]O1)[C][C](C(=[C])O[C])[O];281.0983:[C]1[C][C]N2[C][C]c3[c]c4c([c]c3[C]5[C]([C]=[C]C152)[O])O[C]O4;282.1018:[C]1[C][C]N2[C][C]c3[c]c4c([c]c3[C]5[C]([C]=[C]C152)[O])O[C]O4;299.1105:[C]1[C][C]N2[C][C]c3[c]c4c([c]c3[C]5[C](C(=[C]C152)[O])[O])O[C]O4;368.1392:[C][C][C][C]1[C]C23[C]=C([C]([C]3c4[c]c5c([c]c4[C][C]N2C1=O)O[C]O5)[O])O[C];471.183:[C]1[C][C]([C]2[C]C34[C]=C([C]([C]4c5[c]c6c([c]c5[C][C]N3C2=O)O[C]O6)[O])O[C])N7[C][C][c]c([c])[C][C]17 642.257730796 CNP0127373 C36H38N2O9 195.0634:[C10H10O4]+H+;196.0679:[C10H10O4+H]+H+;281.0983:[C17H16NO3-H]+;282.1018:[C17H16NO3]+;299.1105:[C17H17NO4]+;368.1392:[C21H23NO5-H]+;471.183:[C28H29N2O5-2H]+ UHFFFAOYSA MJNPAQDMGOQQHX 129.3657279444028 195.0634_499.5;196.0679_74.9;281.0983_999.0;282.1018_183.2;299.1105_399.6;368.1392_113.2;471.183_143.2 7 14 719 719_CNP0127373 0.011857913436750663 0.2952139028470282 InChI=1S/C36H38N2O9/c1-20(2)17-27(39)37-26-11-8-16-38(26)33(40)30-28(21-9-6-5-7-10-21)36(22-12-14-23(43-3)15-13-22)34(41)35(30,42)29-24(47-36)18-25-31(32(29)44-4)46-19-45-25/h5-7,9-10,12-15,17-18,26,28,30,34,41-42H,8,11,16,19H2,1-4H3,(H,37,39) 1224.0;1772.0;1768.0;1061.0;1161.0;1373.0 2 127.0394:c1([c])c([c]O[C])O[C]O1;368.1392:[c]1[c][c][c]c([c]1)[C]2[C]C3(c4c([c]c5c(c4O[C])O[C]O5)OC2([c][c])[C]3[O])[O];386.1348:[C]1[C][C]N([C]1N=C([C]=C([C])[C])[O])C([C][C](c2[c][c]c3c(c2O[C])O[C]O3)[O])=O;453.1744:[c]1[c][c][c]c([c]1)[C]2[C](C(N3[C][C][C][C]3[N])=O)C4(c5c([c]c6c(c5O[C])O[C]O6)O[C]2[C]4[O])[O];454.173:[c]1[c][c][c]c([c]1)[C]2[C](C(N3[C][C][C][C]3[N])=O)C4(c5c([c]c6c(c5O[C])O[C]O6)O[C]2[C]4[O])[O];471.183:[c]1[c][c][c]c([c]1)[C]2[C](C([N][C][C])=O)C3(c4c([c][c][c]c4O[C])OC2(c5[c][c]c([c][c]5)O[C])[C]3[O])[O] 642.2577307959999 CNP0172923 C36H38N2O9 127.0394:[C6H6O3]+H+;368.1392:[C21H17O6+2H]+H+;386.1348:[C20H23N2O6-H]+;453.1744:[C24H23N2O7+H]+H+;454.173:[C24H23N2O7+2H]+H+;471.183:[C28H25NO6]+ UHFFFAOYSA IJAPXRMOHJNENE 104.58227867033769 127.0394_83.3;368.1392_113.2;386.1348_68.3;453.1744_299.7;454.173_73.3;471.183_143.2 6 14 719 719_CNP0172923 0.012493806155345264 1.0 InChI=1S/C33H32O8/c1-38-26-16-25-22(14-24(35)32(41-25)23-15-27(39-2)31(37)33(40-3)30(23)36)28-19(11-17-7-5-4-6-8-17)12-18-13-20(34)9-10-21(18)29(26)28/h4-10,13,15-16,19,24,32,34-37H,11-12,14H2,1-3H3 1324.0;1068.0;708.0;1584.0;1224.0;1168.0;696.0;1068.0;1068.0;1268.0;908.0;808.0;1584.0;448.0 2 127.0365:c([c])(c([c]O[C])[O])O[C];195.0629:c1([c][c]c(c(c1[O])O[C])[O])[C][C]([C])[O];213.0746:c1([c]c(c(c(c1[O])O[C])[O])O[C])[C][C][O];261.0814:[c]1[C][C][C](c2[c]c(c(c(c2[O])O[C])[O])O[C])Oc1[c];280.0949:[c]1[C][C]([C](c2[c]c(c(c(c2[O])O[C])[O])O[C])Oc1[c])[O];281.0997:[c]1[c][c][c]c([c]1)[C][C]2[C]c3[c]c([c][c]c3-c4[c][c][c][c]c24)[O];297.0992:[c]1[c]c([c]c2[C][C]c3c4[C][C]([C]Oc4[c]c(c3-c12)O[C])[O])[O];299.1094:[c]1[c][c][c]c([c]1)[C][C]2[C]c3[c]c([c][c]c3-c4c([c][c][c]c24)[O])[O];300.1153:[c]1[c][c][c]c([c]1)[C][C]2[C]c3[c]c([c][c]c3-c4c([c][c][c]c24)[O])[O];337.1292:[c]1[c][c][c]c([c]1)[C][C]2[C]c3[c][c][c][c]c3-c4c([c][c]c([C][C][O])c24)O[C];367.1382:[c]1[c][c][c]c([c]1)[C][C]2[C]c3[c][c][c][c]c3-c4c([c]c5c([C][C]([C]O5)[O])c24)O[C];368.1381:[c]1[c][c][c]c([c]1)[C][C]2[C]c3[c][c][c][c]c3-c4c([c]c5c([C][C]([C]O5)[O])c24)O[C];385.1443:[c]1[c][c][c]c([c]1)[C][C]2[C]c3[c]c([c][c]c3-c4c([c]c5c([C][C]([C]([c])O5)[O])c24)[O])[O];386.1473:[c]1[c][c][c]c([c]1)[C][C]2[C]c3[c]c([c][c]c3-c4c([c]c5c([C][C]([C]O5)[O])c24)O[C])[O] 556.2097179839998 CNP0097680 C33H32O8 127.0365:[C6H8O3-H]+;195.0629:[C10H10O4]+H+;213.0746:[C10H12O5]+H+;261.0814:[C14H13O5]+;280.0949:[C14H15O6]+H+;281.0997:[C21H14O-H]+;297.0992:[C18H16O4]+H+;299.1094:[C21H15O2]+;300.1153:[C21H15O2]+H+;337.1292:[C24H19O2-2H]+;367.1382:[C25H21O3-2H]+;368.1381:[C25H21O3-H]+;385.1443:[C25H20O4]+H+;386.1473:[C25H23O4-H]+ UHFFFAOYSA HYWNOKPRHXEGEO 326.1053196693547 127.0365_151.2;195.0629_918.0;213.0746_540.0;261.0814_162.0;280.0949_183.6;281.0997_999.0;297.0992_459.0;299.1094_351.0;300.1153_140.4;337.1292_140.4;367.1382_270.0;368.1381_132.3;385.1443_148.5;386.1473_116.1 14 14 655 655_CNP0097680 1.0 0.9708439449332724 InChI=1S/C26H36O13/c1-25(8-15(28)12-6-7-37-11-12)14-5-3-4-13(22(32)36-2)18(14)16(9-26(25,35)24(33)34)38-23-21(31)20(30)19(29)17(10-27)39-23/h6-7,11,14-17,19-21,23,27-31,35H,3-5,8-10H2,1-2H3,(H,33,34) 1244.0;1056.0;696.0;908.0;696.0;1144.0;1044.0;1144.0;1144.0;1156.0;1144.0;796.0;696.0 2 127.0365:[C]([C])([C])C([C])(C(=O)[O])[O];195.0629:[c]1[c]c([c]o1)[C][C][C]([C])[C](C(=O)[O])[O];213.0746:[c]1[c]c([c]o1)[C]([C][C]([C])[C](C(=O)[O])[O])[O];280.0949:[C]1[C][C][C]2C(=C1C(=O)O[C])[C]([C]C(C(=O)[O])([C]2[C])[O])[O];281.0997:[C]([C][C](C(=O)[O])[O])O[C]1[C]([C]([C]([C]([C][O])O1)[O])[O])[O];297.0992:[C]1[C][C][C]C(=C1C(=O)O[C])[C]O[C]2[C]([C]([C]([C]O2)[O])[O])[O];299.1094:[C]1[C][C][C]C(=C1C(=O)O[C])[C]O[C]2[C]([C]([C]([C]O2)[O])[O])[O];300.1153:[C]1[C][C][C]C(=C1C(=O)O[C])[C]O[C]2[C]([C]([C]([C]O2)[O])[O])[O];337.1292:[C]1[C][C][C]([C]=C1C(=O)O[C])[C]([C][C](c2[c][c]o[c]2)[O])[C](C(=O)[O])[O];367.1382:[c]1[c]c([c]o1)[C]([C]C2([C])[C]C(=C([C])C(=O)O[C])[C]([C]C2(C(=O)[O])[O])[O])[O];368.1381:[C]1[C][C][C]2C(=C1C(=O)O[C])[C]([C]C(C(=O)[O])(C2([C])[C])[O])O[C]O[C][C][O];385.1443:[C]1[C][C][C]2C(=[C]1)[C]([C]C(C(=O)[O])([C]2[C])[O])O[C]3[C]([C]([C]([C]([C][O])O3)[O])[O])[O];386.1473:[C]1[C][C][C]2C(=[C]1)[C]([C]C(C(=O)[O])([C]2[C])[O])O[C]3[C]([C]([C]([C]([C][O])O3)[O])[O])[O] 556.2155912119998 CNP0108683 C26H36O13 127.0365:[C6H9O3-2H]+;195.0629:[C10H10O4]+H+;213.0746:[C10H12O5]+H+;280.0949:[C14H18O6-2H]+;281.0997:[C10H16O9]+H+;297.0992:[C14H18O7-H]+;299.1094:[C14H18O7]+H+;300.1153:[C14H18O7+H]+H+;337.1292:[C17H19O7+H]+H+;367.1382:[C18H21O8+H]+H+;368.1381:[C18H25O8-H]+;385.1443:[C18H26O9-H]+;386.1473:[C18H26O9]+ UHFFFAOYSA QZKZABIXVBXRMH 316.59737501152216 127.0365_151.2;195.0629_918.0;213.0746_540.0;280.0949_183.6;281.0997_999.0;297.0992_459.0;299.1094_351.0;300.1153_140.4;337.1292_140.4;367.1382_270.0;368.1381_132.3;385.1443_148.5;386.1473_116.1 13 14 655 655_CNP0108683 0.008051979756991583 0.9702661474307716 InChI=1S/C26H36O13/c1-2-3-4-5-10-35-24-22(32)21(31)20(30)18(39-24)12-36-25-23(33)26(34,14-38-25)13-37-19(29)9-7-15-6-8-16(27)17(28)11-15/h3-4,6-9,11,18,20-25,27-28,30-34H,2,5,10,12-14H2,1H3 1056.0;448.0;1684.0;820.0;708.0;460.0;1268.0;1168.0;696.0;796.0;1244.0;1144.0 2 127.0365:[C](=[C])C(=O)O[C][C]([C])[O];195.0629:[c]1[c]c([C]=[C]C(=O)O[C])[c]c(c1[O])[O];213.0746:[C](=[C][c][c])C(=O)O[C]C1([C]O[C][C]1[O])[O];280.0949:[c]1[c]c([C]=[C]C(=O)O[C]C2([C]O[C][C]2[O])[O])[c]c([c]1)[O];281.0997:[C]1([C]O[C]2[C]([C]([C]O2)[O])[O])[C]([C]([C]([C]([O])O1)[O])[O])[O];297.0992:[c]1[c]c([C]=[C]C(=O)O[C]C2([C]O[C][C]2[O])[O])[c]c(c1[O])[O];299.1094:[C]([C])[C]=[C][C][C]O[C]1[C]([C]([C][C]([C]O[C]([C][O])[O])O1)[O])[O];300.1153:[C]([C])[C]=[C][C][C]O[C]1[C]([C]([C][C]([C]O[C]([C][O])[O])O1)[O])[O];367.1382:[C]([C])O[C]1[C]([C]([C]([C]([C]O[C]2[C](C([C]O[C]=O)([C]O2)[O])[O])O1)[O])[O])[O];368.1381:[C]([C])O[C]1[C]([C]([C]([C]([C]O[C]2[C](C([C]O[C]=O)([C]O2)[O])[O])O1)[O])[O])[O];385.1443:[C]([C])[C]=[C][C][C]O[C]([C][O])O[C][C]O[C]1[C](C([C]OC([C]=[C])=O)([C]O1)[O])[O];386.1473:[C]([C])[C]=[C][C][C]O[C]([C][O])O[C][C]O[C]1[C](C([C]OC([C]=[C])=O)([C]O1)[O])[O] 556.2155912119998 CNP0196153 C26H36O13 127.0365:[C6H7O3]+;195.0629:[C10H9O4+H]+H+;213.0746:[C10H11O5+H]+H+;280.0949:[C14H14O6+H]+H+;281.0997:[C10H16O9]+H+;297.0992:[C14H15O7+H]+H+;299.1094:[C14H21O7-2H]+;300.1153:[C14H21O7-H]+;367.1382:[C14H22O11]+H+;368.1381:[C14H22O11+H]+H+;385.1443:[C18H27O9-2H]+;386.1473:[C18H27O9-H]+ UHFFFAOYSA AKOAFAPGTZGDLN 316.408952172265 127.0365_151.2;195.0629_918.0;213.0746_540.0;280.0949_183.6;281.0997_999.0;297.0992_459.0;299.1094_351.0;300.1153_140.4;367.1382_270.0;368.1381_132.3;385.1443_148.5;386.1473_116.1 12 14 655 655_CNP0196153 0.008236086850635574 0.9538258985552692 InChI=1S/C32H32N2O7/c1-2-3-4-5-6-7-8-11-14-17-26(37)33-23-22-32(40,31-30(41-31)29(23)39)21-16-13-10-9-12-15-18-27(38)34-28-24(35)19-20-25(28)36/h2-18,21-22,30-31,35,40H,19-20H2,1H3,(H,33,37)(H,34,38) 853.0;796.0;972.0;1508.0;696.0;796.0;896.0;448.0;653.0;753.0;1144.0;1160.0 2 127.0365:[C]1=[C][C]([C]2[C](C1=O)O2)[O];195.0629:[C](=[C])C(=NC1=[C][C]([C]2[C](C1=O)O2)[O])[O];213.0746:[C]([C]=[C][C]=[C]C([N]C1=[C][C][C]C1=O)=O)=[C][C];281.0997:[C]([C])=[C][C]=[C][C]=[C][C]=[C][C]=[C]C(=NC(=[C][C]([C])[O])[C]=O)[O];297.0992:[C](=[C])[C]=[C][C]=[C][C]=[C][C]=[C]C(=NC1=[C][C]([C]2[C](C1=O)O2)[O])[O];299.1094:[C](=[C])[C]=[C][C]=[C][C]=[C][C]=[C]C(=NC1=[C][C]([C]2[C](C1=O)O2)[O])[O];300.1153:[C](=[C])[C]=[C][C]=[C][C]=[C][C]=[C]C(=NC1=[C][C]([C]2[C](C1=O)O2)[O])[O];337.1292:[C]([C])=[C][C]=[C][C]=[C][C]=[C][C]=[C]C(=NC1=[C]C([C]=[C])([C]2[C](C1=O)O2)[O])[O];367.1382:[C]([C]=[C][C]=[C]C([N])=O)=[C][C]=[C]C1([C]=C(C([C]2[C]1O2)=O)N=C([C]=[C][C]=[C])[O])[O];368.1381:[C]([C]=[C][C]=[C]C([N])=O)=[C][C]=[C]C1([C]=C(C([C]2[C]1O2)=O)N=C([C]=[C][C]=[C])[O])[O];385.1443:[C]([C]=[C][C]=[C]C([N]C1=C([C][C]C1=O)[O])=O)=[C][C]=[C]C([C]=[C]N=[C][O])([C]2[C]O2)[O];386.1473:[C](=[C])[C]=[C][C]=[C][C]=[C][C]=[C]C(=NC1=[C]C([C]=[C][C]=[C][C]=[C][C])([C]2[C](C1=O)O2)[O])[O] 556.2209513639999 CNP0080961 C32H32N2O7 127.0365:[C6H4O3+2H]+H+;195.0629:[C9H7NO4+H]+H+;213.0746:[C13H11NO2]+;281.0997:[C17H17NO3-2H]+;297.0992:[C17H15NO4]+;299.1094:[C17H15NO4+H]+H+;300.1153:[C17H15NO4+2H]+H+;337.1292:[C20H20NO4-H]+;367.1382:[C20H18N2O5]+H+;368.1381:[C20H18N2O5+H]+H+;385.1443:[C20H19N2O6+H]+H+;386.1473:[C24H22NO4-2H]+ UHFFFAOYSA UQUWECQGNYCQSQ 311.0476995572755 127.0365_151.2;195.0629_918.0;213.0746_540.0;281.0997_999.0;297.0992_459.0;299.1094_351.0;300.1153_140.4;337.1292_140.4;367.1382_270.0;368.1381_132.3;385.1443_148.5;386.1473_116.1 12 14 655 655_CNP0080961 0.007963939505721874 0.9469770467398798 InChI=1S/C28H32N2O10/c1-4-13-15(9-19-22-16(10-21(32)30(19)2)14-7-5-6-8-18(14)29-22)17(26(36)37-3)12-38-27(13)40-28-25(35)24(34)23(33)20(11-31)39-28/h4-8,10,12-13,15,20,23-25,27-29,31,33-35H,1,9,11H2,2-3H3 1056.0;753.0;1068.0;1265.0;1265.0;1244.0;796.0;696.0;1013.0;708.0;808.0;1222.0;1222.0 2 127.0365:[C]([C])C(=[C][O])C(=O)O[C];195.0629:[c]1[c][c]c2c3[c]c(nc([C])c3nc2[c]1)=O;213.0746:[C](=[C])[C][C]O[C]1[C]([C]([C]([C]([C])O1)[O])[O])[O];280.0949:[c]1[c][c]c2c3[c]c(nc([C][C][C]C(=O)O[C])c3nc2[c]1)=O;281.0997:[c]1[c][c]c2c3[c]c(nc([C][C][C]C(=O)O[C])c3nc2[c]1)=O;297.0992:[C](=[C])[C]1[C]([C])C(=[C]O[C]1O[C]([C][O])O[C][C][O])C(=O)O[C];299.1094:[C](=[C])[C]1[C]([C])[C]=[C]O[C]1O[C]2[C]([C]([C]([C]([C][O])O2)[O])[O])[O];300.1153:[C](=[C])[C]1[C]([C])[C]=[C]O[C]1O[C]2[C]([C]([C]([C]([C][O])O2)[O])[O])[O];337.1292:[C](=[C])[C]1[C]([C][c]c2c([c])c3[c][c][c][c]c3n2)C(=[C]O[C]1[O])C(=O)O[C];367.1382:[c]1[c][c]c2c3[c]c(n([C])c([C][C]4[C][C](O[C]=C4C(=O)O[C])[O])c3nc2[c]1)=O;368.1381:[c]1[c][c]c2c3[c]c(n([C])c([C][C]4[C][C](O[C]=C4C(=O)O[C])[O])c3nc2[c]1)=O;385.1443:[C](=[C])[C]1[C]([C][c][n])C(=[C]O[C]1O[C]2[C]([C]([C]([C]([C][O])O2)[O])[O])[O])C(=O)O[C];386.1473:[C](=[C])[C]1[C]([C][c][n])C(=[C]O[C]1O[C]2[C]([C]([C]([C]([C][O])O2)[O])[O])[O])C(=O)O[C] 556.205695224 CNP0373110 C28H32N2O10 127.0365:[C6H7O3]+;195.0629:[C12H8N2O-H]+;213.0746:[C10H13O5]+;280.0949:[C16H12N2O3]+;281.0997:[C16H12N2O3]+H+;297.0992:[C14H19O7-2H]+;299.1094:[C14H20O7-H]+;300.1153:[C14H20O7]+;337.1292:[C20H18NO4]+H+;367.1382:[C20H18N2O5]+H+;368.1381:[C20H18N2O5+H]+H+;385.1443:[C17H23NO9]+;386.1473:[C17H23NO9]+H+ UHFFFAOYSA TWGGGGKPPZNKHY 308.8142525466499 127.0365_151.2;195.0629_918.0;213.0746_540.0;280.0949_183.6;281.0997_999.0;297.0992_459.0;299.1094_351.0;300.1153_140.4;337.1292_140.4;367.1382_270.0;368.1381_132.3;385.1443_148.5;386.1473_116.1 13 14 655 655_CNP0373110 0.007999596343337086 0.9434120623426134 InChI=1S/C34H28N4O4/c1-2-42-23-18-16-22(17-19-23)35-32(39)25-13-7-9-15-28(25)38-33(40)29-20-26-24-12-6-8-14-27(24)36-30(26)31(37(29)34(38)41)21-10-4-3-5-11-21/h3-19,29,31,36H,2,20H2,1H3,(H,35,39) 1101.0;665.0;765.0;2077.0;1729.0;710.0;1101.0;1148.0;1048.0;1496.0;1224.0;1224.0;1256.0;1570.0 2 127.0365:[c]1[c][c]c2[c]c([C])nc2[c]1;195.0629:[c]1[c][c]c([c][c]1)C([N]c2[c][c][c][c][c]2)=O;213.0746:[c]1[c][c]c([c][c]1)C([N]c2[c][c]c([c][c]2)[O])=O;261.0814:[C]([C])Oc1[c][c]c([c][c]1)[N]C([c][c]N([C]=O)[C]=O)=O;280.0949:[c]1[c][c]c2c3[C][C]4C([N]C(N4[C]([c][c][c])c3nc2[c]1)=O)=O;281.0997:[C]([C])Oc1[c][c]c([c][c]1)[N]C(c2[c][c][c][c]c2[N][C]=O)=O;297.0992:[c]1[c][c]c(c([c]1)N([C]=O)[C]=O)C([N]c2[c][c]c([c][c]2)O[C])=O;299.1094:[c]1[c][c][c]c([c]1)[C]2c3c([C][C]4[C][N]C(N42)=O)c5[c][c][c][c]c5n3;300.1153:[c]1[c][c][c]c([c]1)[C]2c3c([C][C]4[C][N]C(N42)=O)c5[c][c][c][c]c5n3;337.1292:[C]([C])Oc1[c][c]c([c][c]1)[N][C]c2[c][c][c][c]c2N3C([C]([C])[N]C3=O)=O;367.1382:[c]1[c][c][c]c([c]1)[C]2c3c([C][C]4C(N([c][c][c][c])C(N42)=O)=O)c5[c][c][c][c]c5n3;368.1381:[c]1[c][c][c]c([c]1)[C]2c3c([C][C]4C(N([c][c][c][c])C(N42)=O)=O)c5[c][c][c][c]c5n3;385.1443:[c]1[c][c][c]c([c]1)[C]N2[C]C(N(c3[c][c][c][c]c3C([N]c4[c][c][c][c][c]4)=O)C2=O)=O;386.1473:[C]([C])Oc1[c][c]c([c][c]1)[N]C(c2[c][c][c][c]c2[N]C([N][C]c([c][c])[c][c][c])=O)=O 556.211055376 CNP0203216 C34H28N4O4 127.0365:[C9H6N-H]+;195.0629:[C13H9NO]+;213.0746:[C13H9NO2+H]+H+;261.0814:[C13H10N2O4+2H]+H+;280.0949:[C16H11N3O2+2H]+H+;281.0997:[C16H14N2O3-H]+;297.0992:[C16H11N2O4+H]+H+;299.1094:[C19H14N3O-H]+;300.1153:[C19H14N3O]+;337.1292:[C19H17N3O3+H]+H+;367.1382:[C23H17N3O2]+;368.1381:[C23H17N3O2]+H+;385.1443:[C23H16N3O3+2H]+H+;386.1473:[C23H20N3O3]+ UHFFFAOYSA JJHKTOROSPSMTH 307.6516921701632 127.0365_151.2;195.0629_918.0;213.0746_540.0;261.0814_162.0;280.0949_183.6;281.0997_999.0;297.0992_459.0;299.1094_351.0;300.1153_140.4;337.1292_140.4;367.1382_270.0;368.1381_132.3;385.1443_148.5;386.1473_116.1 14 14 655 655_CNP0203216 0.008072649223702264 0.9333695722166706 InChI=1S/C28H32N2O10/c1-3-12-14-8-18-21-15(13-6-4-5-7-17(13)30-21)9-19(29-18)26(35)37-11-20-22(31)23(32)24(33)28(39-20)40-27(12)38-10-16(14)25(34)36-2/h3-7,10,12,14,18-20,22-24,27-33H,1,8-9,11H2,2H3 1280.0;808.0;808.0;1361.0;1516.0;1256.0;1056.0;1056.0;1056.0;1256.0;1068.0;1044.0;1168.0;1268.0 2 127.0365:[C]1([C])[C][C]([C]([C]O1)[O])[O];195.0629:[C](=[C])[C]1[C]([C])C(=[C]O[C]1[O])C(=O)O[C];213.0746:[c]1[c][c]c2c3[C][C](C(=O)[O])[N][C]c3nc2[c]1;261.0814:[C]([C])(C(=O)O[C][C]1[C]([C]([C]([C](O1)O[C])[O])[O])[O])[N];280.0949:[C](=[C])[C]1[C]([C][C][N][C]C(=O)[O])C(=[C]O[C]1[O])C(=O)O[C];281.0997:[C](=[C])[C]1[C]([C])[C]=[C]O[C]1O[C]2[C]([C]([C]([C]([C])O2)[O])[O])[O];297.0992:[C](=[C])[C]1[C]C(=[C]O[C]1O[C]2[C]([C]([C][C]O2)[O])[O])C(=O)O[C];299.1094:[C](=[C])[C]1[C]([C])[C]=[C]O[C]1O[C]2[C]([C]([C]([C]([C][O])O2)[O])[O])[O];300.1153:[C](=[C])[C]1[C]([C])[C]=[C]O[C]1O[C]2[C]([C]([C]([C]([C][O])O2)[O])[O])[O];337.1292:[c]1[c][c]c2c3[C][C][N][C]([C][C]4[C][C](O[C]=C4C(=O)O[C])[O])c3nc2[c]1;367.1382:[c]1[c][c]c2c3[C][C](C(=O)[O])[N][C]([C][C]4[C][C]O[C]=C4C(=O)O[C])c3nc2[c]1;368.1381:[C](=[C])[C]1[C]2[C][C][N][C]C(=O)O[C][C]3[C]([C]([C]([C](O3)O[C]1O[C]=[C]2)[O])[O])[O];385.1443:[c]1[c][c]c2c3[C][C](C(=O)[O])[N][C]([C][C]4[C][C](O[C]=C4C(=O)O[C])[O])c3nc2[c]1;386.1473:[c]1[c][c]c2c3[C][C](C(=O)[O])[N][C]([C][C]4[C][C](O[C]=C4C(=O)O[C])[O])c3nc2[c]1 556.205695224 CNP0176464 C28H32N2O10 127.0365:[C6H9O3-2H]+;195.0629:[C10H12O4-H]+;213.0746:[C12H10N2O2-H]+;261.0814:[C10H15NO7]+;280.0949:[C13H15NO6-H]+;281.0997:[C14H19O6-2H]+;297.0992:[C14H16O7]+H+;299.1094:[C14H19O7]+;300.1153:[C14H19O7]+H+;337.1292:[C19H19N2O4-2H]+;367.1382:[C20H19N2O5]+;368.1381:[C17H22NO8]+;385.1443:[C20H19N2O6+H]+H+;386.1473:[C20H19N2O6+2H]+H+ UHFFFAOYSA SXKCXUIPCXTZBS 304.3767827173662 127.0365_151.2;195.0629_918.0;213.0746_540.0;261.0814_162.0;280.0949_183.6;281.0997_999.0;297.0992_459.0;299.1094_351.0;300.1153_140.4;337.1292_140.4;367.1382_270.0;368.1381_132.3;385.1443_148.5;386.1473_116.1 14 14 655 655_CNP0176464 0.008026035110327026 0.9168305344290476 InChI=1S/C34H28N4O4/c1-42-23-17-15-21(16-18-23)20-35-32(39)25-12-6-8-14-28(25)38-33(40)29-19-26-24-11-5-7-13-27(24)36-30(26)31(37(29)34(38)41)22-9-3-2-4-10-22/h2-18,29,31,36H,19-20H2,1H3,(H,35,39) 1101.0;1158.0;1263.0;2077.0;1113.0;710.0;1113.0;1148.0;1048.0;1244.0;1224.0;1224.0;1572.0;1570.0 2 127.0365:[c]1[c][c]c2[c]c([C])nc2[c]1;195.0629:[c]1[c][c]c2c3[C][C]([C]=O)[N][C]c3nc2[c]1;213.0746:[c]1[c][c]c2c([C][C]([C]=O)[N][C]=O)[c]nc2[c]1;261.0814:[c]1[c]c([c][c]c1O[C])[C]N=C([c][c]N([C]=O)[C]=O)[O];280.0949:[c]1[c][c]c(c([c]1)N([C]=O)[C]=O)C(=N[C]c2[c][c][c][c][c]2)[O];281.0997:[c]1[c][c]c(c([c]1)[N][C]=O)C(=N[C]c2[c][c]c([c][c]2)O[C])[O];297.0992:[c]1[c][c]c(c([c]1)N([C]=O)[C]=O)C(=N[C]c2[c][c]c([c][c]2)[O])[O];299.1094:[c]1[c][c][c]c([c]1)[C]2c3c([C][C]4[C][N]C(N42)=O)c5[c][c][c][c]c5n3;300.1153:[c]1[c][c][c]c([c]1)[C]2c3c([C][C]4[C][N]C(N42)=O)c5[c][c][c][c]c5n3;337.1292:[c]1[c][c][c]c([c]1)[C]N2[C]([C])C(N(c3[c][c][c][c]c3C(=N[C])[O])C2=O)=O;367.1382:[c]1[c][c][c]c([c]1)[C]2c3c([C][C]4C(N([c][c][c][c])C(N42)=O)=O)c5[c][c][c][c]c5n3;368.1381:[c]1[c][c][c]c([c]1)[C]2c3c([C][C]4C(N([c][c][c][c])C(N42)=O)=O)c5[c][c][c][c]c5n3;385.1443:[c]1[c][c]c2c3[C][C]4C(N(c5[c][c][c][c]c5C(=N[C])[O])C(N4[C]([c])c3nc2[c]1)=O)=O;386.1473:[c]([c])[c]c([c][c])[C][N]C([N]c1[c][c][c][c]c1C(=N[C]c2[c][c]c([c][c]2)O[C])[O])=O 556.211055376 CNP0330831 C34H28N4O4 127.0365:[C9H6N-H]+;195.0629:[C12H9N2O-2H]+;213.0746:[C12H8N2O2]+H+;261.0814:[C13H10N2O4+2H]+H+;280.0949:[C16H10N2O3+H]+H+;281.0997:[C16H14N2O3-H]+;297.0992:[C16H11N2O4+H]+H+;299.1094:[C19H14N3O-H]+;300.1153:[C19H14N3O]+;337.1292:[C19H16N3O3+2H]+H+;367.1382:[C23H17N3O2]+;368.1381:[C23H17N3O2]+H+;385.1443:[C22H16N4O3]+H+;386.1473:[C23H20N3O3]+ UHFFFAOYSA FOEJZLAKNJNQOY 298.98331451260987 127.0365_151.2;195.0629_918.0;213.0746_540.0;261.0814_162.0;280.0949_183.6;281.0997_999.0;297.0992_459.0;299.1094_351.0;300.1153_140.4;337.1292_140.4;367.1382_270.0;368.1381_132.3;385.1443_148.5;386.1473_116.1 14 14 655 655_CNP0330831 0.007983429493172487 0.9168305344290476 InChI=1S/C34H28N4O4/c1-42-29-18-10-5-13-22(29)20-35-32(39)24-15-7-9-17-27(24)38-33(40)28-19-25-23-14-6-8-16-26(23)36-30(25)31(37(28)34(38)41)21-11-3-2-4-12-21/h2-18,28,31,36H,19-20H2,1H3,(H,35,39) 1101.0;1158.0;1263.0;2077.0;1113.0;710.0;1113.0;1148.0;1048.0;1244.0;1224.0;1224.0;1572.0;1570.0 2 127.0365:[c]1[c][c]c2[c]c([C])nc2[c]1;195.0629:[c]1[c][c]c2c3[C][C]([C]=O)[N][C]c3nc2[c]1;213.0746:[c]1[c][c]c2c([C][C]([C]=O)[N][C]=O)[c]nc2[c]1;261.0814:[c]1[c][c]c(c([c]1)N([C]=O)[C]=O)C(=N[C][c][c]O[C])[O];280.0949:[c]1[c][c]c(c([c]1)N([C]=O)[C]=O)C(=N[C]c2[c][c][c][c][c]2)[O];281.0997:[c]1[c][c]c(c([c]1)[N][C]=O)C(=N[C]c2[c][c][c][c]c2O[C])[O];297.0992:[c]1[c][c]c(c([c]1)N([C]=O)[C]=O)C(=N[C]c2[c][c][c][c]c2[O])[O];299.1094:[c]1[c][c][c]c([c]1)[C]2c3c([C][C]4[C][N]C(N42)=O)c5[c][c][c][c]c5n3;300.1153:[c]1[c][c][c]c([c]1)[C]2c3c([C][C]4[C][N]C(N42)=O)c5[c][c][c][c]c5n3;337.1292:[c]1[c][c][c]c([c]1)[C]N2[C]([C])C(N(c3[c][c][c][c]c3C(=N[C])[O])C2=O)=O;367.1382:[c]1[c][c][c]c([c]1)[C]2c3c([C][C]4C(N([c][c][c][c])C(N42)=O)=O)c5[c][c][c][c]c5n3;368.1381:[c]1[c][c][c]c([c]1)[C]2c3c([C][C]4C(N([c][c][c][c])C(N42)=O)=O)c5[c][c][c][c]c5n3;385.1443:[c]1[c][c]c2c3[C][C]4C(N(c5[c][c][c][c]c5C(=N[C])[O])C(N4[C]([c])c3nc2[c]1)=O)=O;386.1473:[c]([c])[c]c([c][c])[C][N]C([N]c1[c][c][c][c]c1C(=N[C]c2[c][c][c][c]c2O[C])[O])=O 556.211055376 CNP0386524 C34H28N4O4 127.0365:[C9H6N-H]+;195.0629:[C12H9N2O-2H]+;213.0746:[C12H8N2O2]+H+;261.0814:[C13H10N2O4+2H]+H+;280.0949:[C16H10N2O3+H]+H+;281.0997:[C16H14N2O3-H]+;297.0992:[C16H11N2O4+H]+H+;299.1094:[C19H14N3O-H]+;300.1153:[C19H14N3O]+;337.1292:[C19H16N3O3+2H]+H+;367.1382:[C23H17N3O2]+;368.1381:[C23H17N3O2]+H+;385.1443:[C22H16N4O3]+H+;386.1473:[C23H20N3O3]+ UHFFFAOYSA LEARQGVMNFBBMD 298.98331451260987 127.0365_151.2;195.0629_918.0;213.0746_540.0;261.0814_162.0;280.0949_183.6;281.0997_999.0;297.0992_459.0;299.1094_351.0;300.1153_140.4;337.1292_140.4;367.1382_270.0;368.1381_132.3;385.1443_148.5;386.1473_116.1 14 14 655 655_CNP0386524 0.007981570743638037 0.8829829896335843 InChI=1S/C26H36O13/c1-11-10-16-26(35,25(7,34)22(32)39-16)21(38-14(4)29)19-23(5,9-8-15(30)24(19,6)33)20(37-13(3)28)17(31)18(11)36-12(2)27/h8-10,15-21,30-31,33-35H,1-7H3 1044.0;1156.0;796.0;1256.0;1056.0;1044.0;1044.0;1244.0;1044.0;1044.0;796.0;696.0 2 127.0365:[C](=[C])[C]([C][O])OC([C])=O;195.0629:C([C])(=[C])[C]([C][C]OC([C])=O)OC([C])=O;213.0746:C([C])(=[C])[C]([C]([C]OC([C])=O)[O])OC([C])=O;281.0997:[C]1=[C][C](C([C])([C]([C]C2([C]OC(C2([C])[O])=O)[O])[C]1[C])[O])[O];297.0992:C([C])(=[C][C]1C([C]OC([C])=O)([C]([C])C(=O)O1)[O])[C]OC([C])=O;299.1094:[C]1=[C][C](C([C])([C]C1([C])[C]([C]([C]O[C]=O)[O])OC([C])=O)[O])[O];300.1153:[C]1=[C][C](C([C])([C]C1([C])[C]([C]([C]O[C]=O)[O])OC([C])=O)[O])[O];337.1292:[C]1=[C][C](C([C])([C]C1([C])[C]([C]([C]([C]=[C])OC([C])=O)[O])OC([C])=O)[O])[O];367.1382:[C]1=[C][C](C([C])([C]([C](C2([C]([C]=[C])OC(C2([C])[O])=O)[O])OC([C])=O)[C]1[C])[O])[O];368.1381:[C]1=[C][C](C([C])([C]([C](C2([C]([C]=[C])OC(C2([C])[O])=O)[O])OC([C])=O)[C]1[C])[O])[O];385.1443:[C]1=[C][C](C([C])([C]([C]OC([C])=O)C1([C])[C]([C]([C]OC([C])=O)[O])OC([C])=O)[O])[O];386.1473:[C]1=[C][C](C([C])([C]([C]OC([C])=O)C1([C])[C]([C]([C]OC([C])=O)[O])OC([C])=O)[O])[O] 556.2155912119998 CNP0193791 C26H36O13 127.0365:[C6H7O3]+;195.0629:[C10H12O4-H]+;213.0746:[C10H14O5-H]+;281.0997:[C14H19O6-2H]+;297.0992:[C14H16O7]+H+;299.1094:[C14H19O7]+;300.1153:[C14H19O7]+H+;337.1292:[C17H23O7-2H]+;367.1382:[C18H23O8]+;368.1381:[C18H23O8]+H+;385.1443:[C18H26O9-H]+;386.1473:[C18H26O9]+ UHFFFAOYSA BPTLBHIBVVUJOL 287.9454500970625 127.0365_151.2;195.0629_918.0;213.0746_540.0;281.0997_999.0;297.0992_459.0;299.1094_351.0;300.1153_140.4;337.1292_140.4;367.1382_270.0;368.1381_132.3;385.1443_148.5;386.1473_116.1 12 14 655 655_CNP0193791 0.007737448558990756 0.8695526764445811 InChI=1S/C34H28N4O4/c1-34-30-26(25-11-5-7-13-28(25)36-30)19-20-37(34)33(41)38(32(34)40)29-14-8-6-12-27(29)31(39)35-23-15-17-24(18-16-23)42-21-22-9-3-2-4-10-22/h2-18,36H,19-21H2,1H3,(H,35,39) 665.0;765.0;1729.0;1224.0;1934.0;1101.0;1453.0;1158.0;1256.0;1244.0;2034.0;1224.0;1224.0 2 195.0629:[c]1[c][c]c([c][c]1)C([N]c2[c][c][c][c][c]2)=O;213.0746:[c]1[c][c]c([c][c]1)C([N]c2[c][c]c([c][c]2)[O])=O;261.0814:[c]1[c][c]c([c][c]1)C([N]c2[c][c]c([c][c]2)O[C][c][c][c])=O;280.0949:[c]1[c][c]c2c3[C][C]N4C(N([c][c])C(C4([C])c3nc2[c]1)=O)=O;281.0997:[c]1[c][c]c(c([c]1)[N][C]=O)C([N]c2[c][c]c([c][c]2)O[C][c])=O;297.0992:[c]1[c][c]c(c([c]1)N([C]=O)[C]=O)C([N]c2[c][c]c([c][c]2)O[C])=O;299.1094:[c]1[c][c][c]c([c]1)[C]Oc2[c][c]c([c][c]2)[N][C]c3[c][c][c][c]c3[N];300.1153:[c]1[c][c]c2c3[C][C][N]C([C])(c3nc2[c]1)C([N]c4[c][c][c][c][c]4)=O;337.1292:[c]1[c][c]c(c([c]1)N2C([C]([C])N([C][C])C2=O)=O)C([N]c3[c][c][c][c][c]3)=O;367.1382:[c]1[c][c]c(c([c]1)N2C([C]([C])N([C][C])C2=O)=O)C([N]c3[c][c]c([c][c]3)O[C])=O;368.1381:[c]1[c][c]c2c3[C][C][N]C([C])(c3nc2[c]1)C([N]c4[c][c][c][c]c4C([N][c][c])=O)=O;385.1443:[c]1[c][c]c2c3[C][C]N4C(N(c5[c][c][c][c]c5C([N][c])=O)C(C4([C])c3nc2[c]1)=O)=O;386.1473:[c]1[c][c]c2c3[C][C]N4C(N(c5[c][c][c][c]c5C([N][c])=O)C(C4([C])c3nc2[c]1)=O)=O 556.2110553760001 CNP0118990 C34H28N4O4 195.0629:[C13H9NO]+;213.0746:[C13H9NO2+H]+H+;261.0814:[C17H13NO2-2H]+;280.0949:[C16H13N3O2]+H+;281.0997:[C16H11N2O3+H]+H+;297.0992:[C16H11N2O4+H]+H+;299.1094:[C20H16N2O-H]+;300.1153:[C19H16N3O-2H]+;337.1292:[C19H16N3O3+2H]+H+;367.1382:[C20H18N3O4+2H]+H+;368.1381:[C22H18N4O2-2H]+;385.1443:[C22H17N4O3]+;386.1473:[C22H17N4O3]+H+ UHFFFAOYSA KELVXJMEPCLUGB 283.56575352130307 195.0629_918.0;213.0746_540.0;261.0814_162.0;280.0949_183.6;281.0997_999.0;297.0992_459.0;299.1094_351.0;300.1153_140.4;337.1292_140.4;367.1382_270.0;368.1381_132.3;385.1443_148.5;386.1473_116.1 13 14 655 655_CNP0118990 0.0077464183126978725 0.8467540488279458 InChI=1S/C26H36O13/c1-12-7-8-19-18(9-32-13(2)27)10-34-25(21(12)19)39-26-24(37-17(6)31)23(36-16(5)30)22(35-15(4)29)20(38-26)11-33-14(3)28/h10,12,19-26H,7-9,11H2,1-6H3 1056.0;1256.0;1404.0;1604.0;1268.0;1492.0;1392.0;1492.0;1244.0;1056.0;1056.0;1056.0;1056.0 2 127.0365:C([C])(=O)O[C][C]=[C]O[C];195.0629:[C]([C])[C]1[C]C([C]OC([C])=O)=[C]O[C]1[O];213.0746:C([C])(=O)O[C]C1=[C]O[C]([C][C]1[C])O[C][O];280.0949:[C]([C])[C]1[C]C([C]OC([C])=O)=[C]O[C]1O[C][C]OC([C])=O;281.0997:[C]1[C][C]([C])[C]2[C]1C([C][O])=[C]O[C]2O[C]([C]OC([C])=O)[O];297.0992:C([C])(=O)O[C]C1=[C]O[C]([C][C]1[C])O[C]O[C][C]OC([C])=O;299.1094:C([C])(=O)O[C]C1=[C]O[C]([C][C]1[C])O[C]O[C][C]OC([C])=O;300.1153:C([C])(=O)O[C]C1=[C]O[C]([C][C]1[C])O[C]O[C][C]OC([C])=O;337.1292:[C]1[C][C]([C])[C]2[C]1[C]=[C]O[C]2O[C]([C]OC([C])=O)O[C][C]OC([C])=O;367.1382:[C]1[C][C][C]2[C]1C([C]OC([C])=O)=[C]O[C]2O[C][C]([C]OC([C])=O)OC([C])=O;368.1381:[C]1[C][C][C]2[C]1C([C]OC([C])=O)=[C]O[C]2O[C][C]([C]OC([C])=O)OC([C])=O;385.1443:[C]1[C][C]([C])[C]([C]1)[C]([O])O[C]2[C]([C]([C]([C]O2)OC([C])=O)OC([C])=O)OC([C])=O;386.1473:[C]1[C][C]([C])[C]([C]1)[C]([O])O[C]2[C]([C]([C]([C]O2)OC([C])=O)OC([C])=O)OC([C])=O 556.2155912119998 CNP0051222 C26H36O13 127.0365:[C6H7O3]+;195.0629:[C10H13O4-2H]+;213.0746:[C10H12O5]+H+;280.0949:[C14H18O6-2H]+;281.0997:[C14H19O6-2H]+;297.0992:[C14H18O7-H]+;299.1094:[C14H18O7]+H+;300.1153:[C14H18O7+H]+H+;337.1292:[C17H23O7-2H]+;367.1382:[C18H23O8]+;368.1381:[C18H23O8]+H+;385.1443:[C18H25O9]+;386.1473:[C18H25O9]+H+ UHFFFAOYSA LMOCIFYNGJTLCQ 276.13099977435763 127.0365_151.2;195.0629_918.0;213.0746_540.0;280.0949_183.6;281.0997_999.0;297.0992_459.0;299.1094_351.0;300.1153_140.4;337.1292_140.4;367.1382_270.0;368.1381_132.3;385.1443_148.5;386.1473_116.1 13 14 655 655_CNP0051222 0.00749914201086408 0.8386873963381025 InChI=1S/C26H36O13/c1-11(28)36-22-14(29)7-15(37-23-21(32)20(31)19(30)17(9-27)38-23)13-3-5-26(34)24(33)39-16(12-4-6-35-10-12)8-25(26,2)18(13)22/h4,6,10,13-23,27,29-32,34H,3,5,7-9H2,1-2H3 1044.0;696.0;1392.0;1244.0;1268.0;1068.0;1068.0;1144.0;1156.0;1156.0;1056.0;1056.0 2 127.0365:[C]1[C][C]([C])[C](C(=O)O1)[O];195.0629:[c]1[c]c([c]o1)[C]2[C][C]([C])[C](C(=O)O2)[O];280.0949:[c]1[c]c([c]o1)[C]([C][C]([C])[C][C]([C][O])OC([C])=O)O[C]=O;281.0997:[C]1[C][C][C]([C]([C][O])OC([C])=O)C2([C])[C][C]OC(C12[O])=O;297.0992:[C]1[C][C]2[C]([C][C]([C]([C]2[C]([C])C1(C(=O)[O])[O])OC([C])=O)[O])[O];299.1094:[C]1[C][C]2[C]([C][C]([C]([C]2[C]([C])C1(C(=O)[O])[O])OC([C])=O)[O])[O];300.1153:[C]1[C][C]2[C]([C][C]([C]([C]2[C]([C])C1(C(=O)[O])[O])OC([C])=O)[O])[O];337.1292:[C]1[C][C][C]([C]([C][O])O[C]=O)C2([C])[C][C](c3[c][c]o[c]3)OC(C12[O])=O;367.1382:[c]1[c]c([c]o1)[C]2[C]C([C])([C]3[C][C]([C][C]([C]3OC([C])=O)[O])[O])[C](C(=O)O2)[O];368.1381:[C]1[C][C]2[C]([C][C]([C]([C]2C3([C])[C][C]OC(C13[O])=O)OC([C])=O)[O])O[C][C][O];385.1443:[C]1[C][C]2[C]([C][C]([C]([C]2C3([C])[C][C]OC(C13[O])=O)OC([C])=O)[O])O[C]([C][O])[O];386.1473:[C]1[C][C]2[C]([C][C]([C]([C]2C3([C])[C][C]OC(C13[O])=O)OC([C])=O)[O])O[C]([C][O])[O] 556.2155912119998 CNP0313531 C26H36O13 127.0365:[C6H7O3]+;195.0629:[C10H10O4]+H+;280.0949:[C14H16O6]+;281.0997:[C14H19O6-2H]+;297.0992:[C14H19O7-2H]+;299.1094:[C14H19O7]+;300.1153:[C14H19O7]+H+;337.1292:[C17H19O7+H]+H+;367.1382:[C18H21O8+H]+H+;368.1381:[C18H25O8-H]+;385.1443:[C18H25O9]+;386.1473:[C18H25O9]+H+ UHFFFAOYSA GADVYUZLGRAFKB 273.5004214854957 127.0365_151.2;195.0629_918.0;280.0949_183.6;281.0997_999.0;297.0992_459.0;299.1094_351.0;300.1153_140.4;337.1292_140.4;367.1382_270.0;368.1381_132.3;385.1443_148.5;386.1473_116.1 12 14 655 655_CNP0313531 0.007521631627554374 0.8116929635141242 InChI=1S/C27H37ClO10/c1-6-7-8-9-10-11-15-27(34)16-20(28)24(33)23(27)26(38-19(4)31)25(37-18(3)30)21(36-17(2)29)13-12-14-22(32)35-5/h7-8,10-11,16,21,23,25-26,34H,6,9,12-15H2,1-5H3 708.0;1244.0;696.0;896.0;1044.0;808.0;908.0;448.0;1234.0 2 213.0746:[C]([C][C][C]=O)[C]([C]OC([C])=O)OC([C])=O;281.0997:[C]([C])[C]=[C][C][C]=[C][C]C([C]=[C]Cl)([C][C]OC([C])=O)[O];297.0992:[C]([C])=[C][C][C]=[C][C]C1([C]=C(C([C]1[C]OC([C])=O)=O)Cl)[O];299.1094:[C]([C])=[C][C][C]=[C][C]C1([C]=C(C([C]1[C]OC([C])=O)=O)Cl)[O];300.1153:[C]([C][C])[C]([C]([C]([C][C]=O)OC([C])=O)OC([C])=O)OC([C])=O;367.1382:[C]([C])[C]=[C][C][C]=[C][C][C]1[C]=C(C([C]1[C]([C]OC([C])=O)OC([C])=O)=O)Cl;368.1381:[C]([C])[C]=[C][C][C]=[C][C][C]1[C]=C(C([C]1[C]([C]OC([C])=O)OC([C])=O)=O)Cl;385.1443:[C]([C])[C]=[C][C][C]=[C][C]C1([C]=C(C([C]1[C]([C]OC([C])=O)OC([C])=O)=O)Cl)[O];386.1473:[C]([C][C]C(=O)O[C])[C]([C]([C]([C]C([C]=[C])=O)OC([C])=O)OC([C])=O)OC([C])=O 556.2075250639999 CNP0277476 C27H37ClO10 213.0746:[C10H13O5]+;281.0997:[C15H20ClO3-2H]+;297.0992:[C15H17ClO4]+H+;299.1094:[C15H17ClO4+2H]+H+;300.1153:[C14H19O7]+H+;367.1382:[C19H22ClO5+H]+H+;368.1381:[C19H22ClO5+2H]+H+;385.1443:[C19H24ClO6+H]+H+;386.1473:[C18H23O9+2H]+H+ UHFFFAOYSA BSCHSQOJMPJDPL 264.69739334013934 213.0746_540.0;281.0997_999.0;297.0992_459.0;299.1094_351.0;300.1153_140.4;367.1382_270.0;368.1381_132.3;385.1443_148.5;386.1473_116.1 9 14 655 655_CNP0277476 0.007488003794087789 0.7841156798938782 InChI=1S/C26H36O13/c1-12-9-18(34-14(3)28)10-26(7,8)20(12)24(32)39-25-23(37-17(6)31)22(36-16(5)30)21(35-15(4)29)19(38-25)11-33-13(2)27/h18-19,21-23,25H,9-11H2,1-8H3 1539.0;1868.0;1551.0;1268.0;1492.0;1392.0;1492.0;1244.0;1056.0;1056.0;1144.0;1244.0 2 127.0365:[C]([C])O[C][C]OC([C])=O;195.0629:C([C])(=O)O[C][C]C([C])([C])[C]C(=O)O[C];213.0746:[C]([C])O[C][C][C]([C]OC([C])=O)OC([C])=O;281.0997:C=1([C])[C][C]([C]C([C])([C])C1C(=O)O[C]([C]OC([C])=O)[O])[O];297.0992:C([C])([C][C]([C])OC([C])=O)=[C]C(=O)O[C]O[C][C]OC([C])=O;299.1094:C([C])([C][C]([C])OC([C])=O)=[C]C(=O)O[C]O[C][C]OC([C])=O;300.1153:C([C])([C][C]([C])OC([C])=O)=[C]C(=O)O[C]O[C][C]OC([C])=O;337.1292:C=1([C])[C][C]([C]C([C])([C])C1C(=O)O[C]([C]OC([C])=O)O[C])OC([C])=O;367.1382:[C]=1[C][C]([C]C([C])([C])C1C(=O)O[C][C]([C]OC([C])=O)OC([C])=O)OC([C])=O;368.1381:[C]=1[C][C]([C]C([C])([C])C1C(=O)O[C][C]([C]OC([C])=O)OC([C])=O)OC([C])=O;385.1443:[C]([C])=C(C(=O)O[C]1[C]([C]([C]([C]O1)OC([C])=O)OC([C])=O)OC([C])=O)[C]([C])[C];386.1473:[C]([C])=C(C(=O)O[C]1[C]([C]([C]([C]O1)OC([C])=O)OC([C])=O)OC([C])=O)[C]([C])[C] 556.2155912119998 CNP0235040 C26H36O13 127.0365:[C6H8O3-H]+;195.0629:[C10H13O4-2H]+;213.0746:[C10H14O5-H]+;281.0997:[C14H19O6-2H]+;297.0992:[C14H18O7-H]+;299.1094:[C14H18O7]+H+;300.1153:[C14H18O7+H]+H+;337.1292:[C17H23O7-2H]+;367.1382:[C18H23O8]+;368.1381:[C18H23O8]+H+;385.1443:[C18H23O9+H]+H+;386.1473:[C18H23O9+2H]+H+ UHFFFAOYSA KITCHLOXBHJMPZ 255.70429444954652 127.0365_151.2;195.0629_918.0;213.0746_540.0;281.0997_999.0;297.0992_459.0;299.1094_351.0;300.1153_140.4;337.1292_140.4;367.1382_270.0;368.1381_132.3;385.1443_148.5;386.1473_116.1 12 14 655 655_CNP0235040 0.007253392188323382 0.7810677664313576 InChI=1S/C26H36O13/c1-9-3-4-11-13(7-35-24(32)17(9)11)22(30)37-15-5-12-14(8-36-25(33)18(12)10(15)2)23(31)39-21-16(6-27)38-26(34)20(29)19(21)28/h7-12,15-21,24-29,32-34H,3-6H2,1-2H3 1156.0;796.0;720.0;1268.0;1056.0;1056.0;1056.0;1156.0;1156.0;1256.0;1156.0 2 127.0365:C1(=[C]O[C]([C][C]1)[O])[C]=O;195.0629:[C]1([C])[C]([C][C]2[C]=[C]O[C]([C]12)[O])O[C]=O;213.0746:[C]1([C])[C]([C][C]2C(=[C]O[C]([C]12)[O])C(=O)[O])[O];281.0997:[C]1([C])[C][C][C]2C(=[C]O[C]([C]12)[O])C(=O)O[C]([C][C][O])[C][O];297.0992:[C]1([C])[C]([C][C]2C(=[C]O[C]([C]12)[O])C(=O)O[C][C][C][O])O[C]=O;299.1094:[C]1([C])[C][C][C]2C(=[C]O[C]([C]12)[O])C(=O)O[C][C]([C][O])O[C][O];300.1153:[C]1([C])[C][C][C]2C(=[C]O[C]([C]12)[O])C(=O)O[C][C]([C][O])O[C][O];337.1292:[C]1([C])[C]([C][C]2C(=[C]O[C]([C]12)[O])[C]=O)OC(C3=[C]O[C]([C][C]3[C])[O])=O;367.1382:[C]([C])[C]1[C]C(=[C]O[C]1[O])C(=O)O[C]2[C][C]3C(=[C]O[C]([C]3[C]2[C])[O])C(=O)[O];368.1381:[C]([C])[C]1[C]C(=[C]O[C]1[O])C(=O)O[C]2[C][C]3C(=[C]O[C]([C]3[C]2[C])[O])C(=O)[O];386.1473:[C]1[C][C]([C])[C]2[C]1C(=[C]O[C]2)C(=O)O[C]3[C][C]4C(=[C]O[C]([C]4[C]3[C])[O])C(=O)O[C] 556.2155912119998 CNP0283427 C26H36O13 127.0365:[C6H5O3+H]+H+;195.0629:[C10H12O4-H]+;213.0746:[C10H12O5]+H+;281.0997:[C14H19O6-2H]+;297.0992:[C14H17O7]+;299.1094:[C14H19O7]+;300.1153:[C14H19O7]+H+;337.1292:[C17H19O7+H]+H+;367.1382:[C18H21O8+H]+H+;368.1381:[C18H21O8+2H]+H+;386.1473:[C21H23O7-H]+ UHFFFAOYSA GRBFZZYLGGPJJX 254.71035365552672 127.0365_151.2;195.0629_918.0;213.0746_540.0;281.0997_999.0;297.0992_459.0;299.1094_351.0;300.1153_140.4;337.1292_140.4;367.1382_270.0;368.1381_132.3;386.1473_116.1 11 14 655 655_CNP0283427 0.007252449285789941 0.7715771664059746 InChI=1S/C26H36O13/c1-9(2)12-5-11(36-25-22(34)20(32)18(30)15(7-27)37-25)6-14-13(12)4-10(3)24(17(14)29)39-26-23(35)21(33)19(31)16(8-28)38-26/h4-6,9,15-16,18-23,25-35H,7-8H2,1-3H3 1920.0;1920.0;1584.0;1584.0;1572.0;1224.0;1324.0;2648.0;908.0;1584.0;1684.0;2132.0;1168.0 2 127.0365:c([c])([c])O[C]O[C][C][O];195.0629:c1([C])[c][c][c]c(c1O[C]O[C][C][O])[O];213.0746:c([C])([c])[c]O[C]1[C]([C]([C]([C]([C])O1)[O])[O])[O];280.0949:c1([C])[c][c]c([c])c(c1O[C]2[C]([C]([C]([C]([C])O2)[O])[O])[O])[O];281.0997:[C]([C])c1[c]c([c][c][c]1)O[C]2[C]([C]([C]([C]([C][O])O2)[O])[O])[O];297.0992:c1([C])[c][c]c([c])c(c1O[C]2[C]([C]([C]([C]([C][O])O2)[O])[O])[O])[O];299.1094:c1([C])[c][c]c([c])c(c1O[C]2[C]([C]([C]([C]([C][O])O2)[O])[O])[O])[O];300.1153:[c]([C])[c][c]c([c][c]O[C]1[C]([C]([C]([C]([C][O])O1)[O])[O])[O])[c][O];337.1292:c1([C])[c]c2[c][c][c][c]c2c(c1O[C]3[C]([C]([C]([C]([C][O])O3)[O])[O])[O])[O];367.1382:[C]([C])([C])c1[c]c([c]c(c1[c])c([c]O[C]2[C]([C]([C]([C]([C][O])O2)[O])[O])[O])[O])[O];368.1381:[C]([C])([C])c1[c]c([c]c(c1[c])c([c]O[C]2[C]([C]([C]([C]([C][O])O2)[O])[O])[O])[O])[O];385.1443:[C]([C])([C])c1[c]c([c]c([c]1)c([c]O[C]2[C]([C]([C]([C]([C][O])O2)[O])[O])[O])[O])O[C][O];386.1473:[C]([C])([C])c1[c]c([c]c2c1[c]c([C])c(c2[O])O[C]3[C]([C]([C]([C]([C])O3)[O])[O])[O])O[C] 556.2155912119998 CNP0224542 C26H36O13 127.0365:[C6H7O3]+;195.0629:[C10H10O4]+H+;213.0746:[C10H13O5]+;280.0949:[C14H15O6]+H+;281.0997:[C14H17O6]+;297.0992:[C14H17O7]+;299.1094:[C14H17O7+H]+H+;300.1153:[C14H17O7+2H]+H+;337.1292:[C17H18O7+2H]+H+;367.1382:[C18H22O8]+H+;368.1381:[C18H22O8+H]+H+;385.1443:[C18H22O9+2H]+H+;386.1473:[C21H23O7-H]+ UHFFFAOYSA PBPUJOQMHOWUHI 251.61541850039524 127.0365_151.2;195.0629_918.0;213.0746_540.0;280.0949_183.6;281.0997_999.0;297.0992_459.0;299.1094_351.0;300.1153_140.4;337.1292_140.4;367.1382_270.0;368.1381_132.3;385.1443_148.5;386.1473_116.1 13 14 655 655_CNP0224542 0.0076390666899577 0.7681385325833491 InChI=1S/C28H36N4O4S2/c1-20-7-9-23(10-8-20)38(35,36)32-16-12-21(13-17-32)27(33)31-26(14-18-37-2)28(34)29-15-11-22-19-30-25-6-4-3-5-24(22)25/h3-10,19,21,26,30H,11-18H2,1-2H3,(H,29,34)(H,31,33) 1218.0;796.0;865.0;405.0;305.0;808.0;708.0;961.0;1085.0 2 195.0629:[c]1[c]c([C])[c][c]c1S(N([C])[C][C])=O;213.0746:[c]1[c]c([C])[c][c]c1S(N([C])[C][C])(=O)=O;261.0814:[c]1[c]c([C])[c][c]c1S(N2[C][C][C]([C][C]2)[C]=[N])(=O)=O;280.0949:[c]1[c]c([C])[c][c]c1S(N2[C][C][C]([C][C]2)C(=[N])[O])(=O)=O;281.0997:[c]1[c]c([C])[c][c]c1S(N2[C][C][C]([C][C]2)C(=[N])[O])(=O)=O;299.1094:[c]1[c][c]c2c([C][C]N=C([C]([C][C]S[C])N=[C])[O])[c]nc2[c]1;300.1153:[c]1[c][c]c2c([C][C]N=C([C]([C][C]S[C])N=[C])[O])[c]nc2[c]1;337.1292:[c]1[c]c([C])[c][c]c1S(N2[C][C][C]([C][C]2)C(=N[C]([C])[C][O])[O])(=O)=O;386.1473:[c]1[c]c([C])[c][c]c1S(N2[C][C][C]([C][C]2)C(=N[C]([C][C][S])[C][O])[O])(=O)=O 556.2177976319999 CNP0185953 C28H36N4O4S2 195.0629:[C10H13NOS]+;213.0746:[C10H13NO2S+H]+H+;261.0814:[C13H15N2O2S-2H]+;280.0949:[C13H17N2O3S-H]+;281.0997:[C13H17N2O3S]+;299.1094:[C16H18N3OS-H]+;300.1153:[C16H18N3OS]+;337.1292:[C16H21N2O4S]+;386.1473:[C17H23N2O4S2+2H]+H+ UHFFFAOYSA YVWNCHQJIKUGDZ 250.49406171844208 195.0629_918.0;213.0746_540.0;261.0814_162.0;280.0949_183.6;281.0997_999.0;299.1094_351.0;300.1153_140.4;337.1292_140.4;386.1473_116.1 9 14 655 655_CNP0185953 0.00735734408339183 0.7676710598900437 InChI=1S/C34H28N4O4/c1-42-23-17-15-22(16-18-23)31-30-26(24-11-5-7-13-27(24)36-30)19-29-33(40)38(34(41)37(29)31)28-14-8-6-12-25(28)32(39)35-20-21-9-3-2-4-10-21/h2-18,29,31,36H,19-20H2,1H3,(H,35,39) 1101.0;1158.0;1263.0;653.0;653.0;1729.0;1244.0;1244.0;1672.0;1224.0;1324.0 2 127.0365:[c]1[c][c]c2[c]c([C])nc2[c]1;195.0629:[c]1[c][c]c2c3[C][C]([C]=O)[N][C]c3nc2[c]1;213.0746:[c]1[c][c]c2c([C][C]([C]=O)[N][C]=O)[c]nc2[c]1;280.0949:[c]1[c][c][c]c([c]1)[C]N=C(c2[c][c][c][c]c2N([C]=O)[C]=O)[O];281.0997:[c]1[c][c][c]c([c]1)[C]N=C(c2[c][c][c][c]c2N([C]=O)[C]=O)[O];297.0992:[c]1[c]c([c][c]c1O[C])[C]2c3c([C][C]4C([N]C(N42)=O)=O)[c][c]n3;337.1292:[c]1[c][c][c]c([c]1)[C]N=C(c2[c][c][c][c]c2N3C([C]([C])N([C])C3=O)=O)[O];367.1382:[c]1[c][c]c(c([c]1)N2C([C]([C])N([C]c3[c][c]c([c][c]3)O[C])C2=O)=O)C(=N[C])[O];368.1381:[c]1[c][c]c2c3[C][C]4C(N(c5[c][c][c][c][c]5)C(N4[C](c([c])[c][c])c3nc2[c]1)=O)=O;385.1443:[c]1[c][c]c2c3[C][C]4C(N([c][c][c])C(N4[C](c5[c][c]c([c][c]5)O[C])c3nc2[c]1)=O)=O;386.1473:[c]1[c][c]c2c3[C][C]4C(N([c][c][c])C(N4[C](c5[c][c]c([c][c]5)O[C])c3nc2[c]1)=O)=O 556.211055376 CNP0336521 C34H28N4O4 127.0365:[C9H6N-H]+;195.0629:[C12H9N2O-2H]+;213.0746:[C12H8N2O2]+H+;280.0949:[C16H12N2O3]+;281.0997:[C16H12N2O3]+H+;297.0992:[C16H12N3O3+2H]+H+;337.1292:[C19H16N3O3+2H]+H+;367.1382:[C20H18N3O4+2H]+H+;368.1381:[C23H16N3O2+H]+H+;385.1443:[C23H18N3O3]+H+;386.1473:[C23H18N3O3+H]+H+ UHFFFAOYSA BFSGGZPJHPITES 250.34161638635504 127.0365_151.2;195.0629_918.0;213.0746_540.0;280.0949_183.6;281.0997_999.0;297.0992_459.0;337.1292_140.4;367.1382_270.0;368.1381_132.3;385.1443_148.5;386.1473_116.1 11 14 655 655_CNP0336521 0.007368572623869939 0.7676710598900437 InChI=1S/C34H28N4O4/c1-42-23-13-9-12-22(18-23)31-30-26(24-14-5-7-16-27(24)36-30)19-29-33(40)38(34(41)37(29)31)28-17-8-6-15-25(28)32(39)35-20-21-10-3-2-4-11-21/h2-18,29,31,36H,19-20H2,1H3,(H,35,39) 1101.0;1158.0;1263.0;653.0;653.0;1729.0;1244.0;1244.0;1672.0;1224.0;1324.0 2 127.0365:[c]1[c][c]c2[c]c([C])nc2[c]1;195.0629:[c]1[c][c]c2c3[C][C]([C]=O)[N][C]c3nc2[c]1;213.0746:[c]1[c][c]c2c([C][C]([C]=O)[N][C]=O)[c]nc2[c]1;280.0949:[c]1[c][c][c]c([c]1)[C]N=C(c2[c][c][c][c]c2N([C]=O)[C]=O)[O];281.0997:[c]1[c][c][c]c([c]1)[C]N=C(c2[c][c][c][c]c2N([C]=O)[C]=O)[O];297.0992:[c]1[c][c]c([c]c1[C]2c3c([C][C]4C([N]C(N42)=O)=O)[c][c]n3)O[C];337.1292:[c]1[c][c][c]c([c]1)[C]N=C(c2[c][c][c][c]c2N3C([C]([C])N([C])C3=O)=O)[O];367.1382:[c]1[c][c]c(c([c]1)N2C([C]([C])N([C]c3[c][c][c]c([c]3)O[C])C2=O)=O)C(=N[C])[O];368.1381:[c]1[c][c]c2c3[C][C]4C(N(c5[c][c][c][c][c]5)C(N4[C](c([c][c])[c])c3nc2[c]1)=O)=O;385.1443:[c]1[c][c]c2c3[C][C]4C(N([c][c][c])C(N4[C](c5[c][c][c]c([c]5)O[C])c3nc2[c]1)=O)=O;386.1473:[c]1[c][c]c2c3[C][C]4C(N([c][c][c])C(N4[C](c5[c][c][c]c([c]5)O[C])c3nc2[c]1)=O)=O 556.211055376 CNP0390931 C34H28N4O4 127.0365:[C9H6N-H]+;195.0629:[C12H9N2O-2H]+;213.0746:[C12H8N2O2]+H+;280.0949:[C16H12N2O3]+;281.0997:[C16H12N2O3]+H+;297.0992:[C16H12N3O3+2H]+H+;337.1292:[C19H16N3O3+2H]+H+;367.1382:[C20H18N3O4+2H]+H+;368.1381:[C23H16N3O2+H]+H+;385.1443:[C23H18N3O3]+H+;386.1473:[C23H18N3O3+H]+H+ UHFFFAOYSA LTIYLEOWZVQMPV 250.34161638635504 127.0365_151.2;195.0629_918.0;213.0746_540.0;280.0949_183.6;281.0997_999.0;297.0992_459.0;337.1292_140.4;367.1382_270.0;368.1381_132.3;385.1443_148.5;386.1473_116.1 11 14 655 655_CNP0390931 0.007388939133149034 0.7625791110561948 InChI=1S/C34H28N4O4/c1-42-25-11-7-10-23(18-25)31-30-27(26-12-5-6-13-28(26)36-30)19-29-33(40)37(34(41)38(29)31)24-16-14-22(15-17-24)32(39)35-20-21-8-3-2-4-9-21/h2-18,29,31,36H,19-20H2,1H3,(H,35,39) 1101.0;1158.0;1834.0;653.0;653.0;1729.0;1101.0;1244.0;1672.0;1224.0;1324.0 2 127.0365:[c]1[c][c]c2[c]c([C])nc2[c]1;195.0629:[c]1[c][c]c2c3[C][C]([C]=O)[N][C]c3nc2[c]1;213.0746:[c]([c])[c][C][N]C(c1[c][c]c([c][c]1)[N][C]=O)=O;280.0949:[c]1[c][c][c]c([c]1)[C][N]C(c2[c][c]c([c][c]2)N([C]=O)[C]=O)=O;281.0997:[c]1[c][c][c]c([c]1)[C][N]C(c2[c][c]c([c][c]2)N([C]=O)[C]=O)=O;297.0992:[c]1[c][c]c([c]c1[C]2c3c([C][C]4C([N]C(N42)=O)=O)[c][c]n3)O[C];337.1292:[c]1[c][c]c([c]c1[C]N2[C]([C])C(N(c3[c][c]c([c][c]3)[C]=O)C2=O)=O)O[C];367.1382:[c]1[c][c]c([c]c1[C]N2[C]([C])C(N(c3[c][c]c([c][c]3)C([N][C])=O)C2=O)=O)O[C];368.1381:[c]1[c][c]c2c3[C][C]4C(N(c5[c][c][c][c][c]5)C(N4[C](c([c][c])[c])c3nc2[c]1)=O)=O;385.1443:[c]1[c][c]c2c3[C][C]4C(N(c([c])[c])C(N4[C](c5[c][c][c]c([c]5)O[C])c3nc2[c]1)=O)=O;386.1473:[c]1[c][c]c2c3[C][C]4C(N(c([c])[c])C(N4[C](c5[c][c][c]c([c]5)O[C])c3nc2[c]1)=O)=O 556.211055376 CNP0161968 C34H28N4O4 127.0365:[C9H6N-H]+;195.0629:[C12H9N2O-2H]+;213.0746:[C12H9N2O2]+;280.0949:[C16H12N2O3]+;281.0997:[C16H12N2O3]+H+;297.0992:[C16H12N3O3+2H]+H+;337.1292:[C19H15N2O4+H]+H+;367.1382:[C20H18N3O4+2H]+H+;368.1381:[C23H16N3O2+H]+H+;385.1443:[C23H18N3O3]+H+;386.1473:[C23H18N3O3+H]+H+ UHFFFAOYSA BYLRAMRNVNVALG 248.68110478415275 127.0365_151.2;195.0629_918.0;213.0746_540.0;280.0949_183.6;281.0997_999.0;297.0992_459.0;337.1292_140.4;367.1382_270.0;368.1381_132.3;385.1443_148.5;386.1473_116.1 11 14 655 655_CNP0161968 0.007314771045674696 0.7625791110561948 InChI=1S/C34H28N4O4/c1-42-25-17-13-22(14-18-25)31-30-27(26-9-5-6-10-28(26)36-30)19-29-33(40)37(34(41)38(29)31)24-15-11-23(12-16-24)32(39)35-20-21-7-3-2-4-8-21/h2-18,29,31,36H,19-20H2,1H3,(H,35,39) 1101.0;1158.0;1834.0;653.0;653.0;1729.0;1101.0;1244.0;1672.0;1224.0;1324.0 2 127.0365:[c]1[c][c]c2[c]c([C])nc2[c]1;195.0629:[c]1[c][c]c2c3[C][C]([C]=O)[N][C]c3nc2[c]1;213.0746:[c]([c])[c][C][N]C(c1[c][c]c([c][c]1)[N][C]=O)=O;280.0949:[c]1[c][c][c]c([c]1)[C][N]C(c2[c][c]c([c][c]2)N([C]=O)[C]=O)=O;281.0997:[c]1[c][c][c]c([c]1)[C][N]C(c2[c][c]c([c][c]2)N([C]=O)[C]=O)=O;297.0992:[c]1[c]c([c][c]c1O[C])[C]2c3c([C][C]4C([N]C(N42)=O)=O)[c][c]n3;337.1292:[c]1[c]c([c][c]c1N2C([C]([C])N([C]c3[c][c]c([c][c]3)O[C])C2=O)=O)[C]=O;367.1382:[c]1[c]c([c][c]c1N2C([C]([C])N([C]c3[c][c]c([c][c]3)O[C])C2=O)=O)C([N][C])=O;368.1381:[c]1[c][c]c2c3[C][C]4C(N(c5[c][c][c][c][c]5)C(N4[C](c([c])[c][c])c3nc2[c]1)=O)=O;385.1443:[c]1[c][c]c2c3[C][C]4C(N(c([c])[c])C(N4[C](c5[c][c]c([c][c]5)O[C])c3nc2[c]1)=O)=O;386.1473:[c]1[c][c]c2c3[C][C]4C(N(c([c])[c])C(N4[C](c5[c][c]c([c][c]5)O[C])c3nc2[c]1)=O)=O 556.211055376 CNP0390896 C34H28N4O4 127.0365:[C9H6N-H]+;195.0629:[C12H9N2O-2H]+;213.0746:[C12H9N2O2]+;280.0949:[C16H12N2O3]+;281.0997:[C16H12N2O3]+H+;297.0992:[C16H12N3O3+2H]+H+;337.1292:[C19H15N2O4+H]+H+;367.1382:[C20H18N3O4+2H]+H+;368.1381:[C23H16N3O2+H]+H+;385.1443:[C23H18N3O3]+H+;386.1473:[C23H18N3O3+H]+H+ UHFFFAOYSA UYTVBXPYEICNES 248.68110478415275 127.0365_151.2;195.0629_918.0;213.0746_540.0;280.0949_183.6;281.0997_999.0;297.0992_459.0;337.1292_140.4;367.1382_270.0;368.1381_132.3;385.1443_148.5;386.1473_116.1 11 14 655 655_CNP0390896 0.007292757715802123 0.6877518047836194 InChI=1S/C27H32N4O9/c1-6-28-21(32)17(22(33)29(7-2)25(28)36)18-16-14(12-15-19(20(16)38-5)40-13-39-15)10-11-27(18)23(34)30(8-3)26(37)31(9-4)24(27)35/h12,17-18H,6-11,13H2,1-5H3 1224.0;1058.0;1406.0;1506.0;1516.0;1416.0;1406.0;1473.0;1373.0;796.0;696.0 2 127.0365:c1([c])c([c]O[C])O[C]O1;261.0814:[C]1[C]c2[c]c3c(c(c2[C]C1([C]=O)[C]=O)O[C])O[C]O3;280.0949:[C]([C])N1C(C([C])([C][C]([C]=O)[C]=O)C(N([C][C])C1=O)=O)=O;281.0997:[C]([C])N1C(C([C])([C][C]([C]=O)[C]=O)C(N([C][C])C1=O)=O)=O;299.1094:[C]([C])N1C([C]([C]c2[c][c][c][c]c2O[C])C(N([C][C])C1=O)=O)=O;300.1153:[C]([C])N1C([C]([C]c2[c][c][c][c]c2O[C])C(N([C][C])C1=O)=O)=O;337.1292:[C]([C])N(C([C]([C][C]1C(N([C][C])C(N([C][C])C1=O)=O)=O)[C]=O)=O)[C]=O;367.1382:[C]([C])N1C(C2([C][C]c3[c][c][c]c(c3[C]2[C][C]=O)O[C])C(N([C][C])C1=O)=O)=O;368.1381:[C]([C])N1C(C2([C][C]c3[c][c][c]c(c3[C]2[C][C]=O)O[C])C(N([C][C])C1=O)=O)=O;385.1443:[C]([C])N1C(C2([C][C]c3[c]c4c(c(c3[C]2[C])O[C])O[C]O4)C(N([C][C])C1=O)=O)=O;386.1473:[C]([C])N1C(C2([C][C]c3[c]c4c(c(c3[C]2[C])O[C])O[C]O4)C(N([C][C])C1=O)=O)=O 556.216928604 CNP0124218 C27H32N4O9 127.0365:[C6H6O3]+H+;261.0814:[C14H11O5+H]+H+;280.0949:[C13H14N2O5+H]+H+;281.0997:[C13H14N2O5+2H]+H+;299.1094:[C16H16N2O4-H]+;300.1153:[C16H16N2O4]+;337.1292:[C15H17N3O6+H]+H+;367.1382:[C20H20N2O5-H]+;368.1381:[C20H20N2O5]+;385.1443:[C20H22N2O6-H]+;386.1473:[C20H22N2O6]+ UHFFFAOYSA UNAMYIIVCXTFCW 224.27952215213784 127.0365_151.2;261.0814_162.0;280.0949_183.6;281.0997_999.0;299.1094_351.0;300.1153_140.4;337.1292_140.4;367.1382_270.0;368.1381_132.3;385.1443_148.5;386.1473_116.1 11 14 655 655_CNP0124218 0.007145160232506079 0.685879951227153 InChI=1S/C33H32O8/c1-38-29-11-20(12-30(39-2)33(29)37)26-17-41-27-9-8-22-24(31(27)32(26)36)7-6-23-25(22)13-21(35)14-28(23)40-16-19-5-3-4-18(10-19)15-34/h3-5,8-14,26,32,34-37H,6-7,15-17H2,1-2H3 1324.0;796.0;1168.0;1572.0;696.0;1056.0;1056.0;1772.0;2184.0;708.0;708.0 2 127.0365:c([c])(c([c]O[C])[O])O[C];195.0629:c1([c]c(c(c([c]1)O[C])[O])O[C])[C][C][O];213.0746:c1([c]c(c(c([c]1)O[C])[O])[O])[C]([C][O])[C][O];261.0814:[c]1[c][c]c([c][c]1)[C]Oc2[c]c([c]c3-c([c])[c][C][C]c32)[O];297.0992:[C]1[C]c2c([c]c([c]c2O[C])[O])-c3[c][c]c4c(c13)[C]([C][C]O4)[O];299.1094:[c]1[c][c]c([c][c]1)[C]Oc2[c]c([c]c3-c4[c][c][c][c]c4[C][C]c32)[O];300.1153:[c]1[c][c]c([c][c]1)[C]Oc2[c]c([c]c3-c4[c][c][c][c]c4[C][C]c32)[O];337.1292:[C]1[C]c2c([c]c([c]c2O[C])[O])-c3[c][c]c4c(c13)[C]([C]([C]O4)c([c])[c])[O];368.1381:[c]1[c]c(c([C])c2c1O[C][C](c3[c]c(c(c([c]3)O[C])[O])O[C])[C]2[O])-[c][c][c][O];385.1443:[c]1[c][c]c([c]c1[C])[C]Oc2[c]c([c]c3-c4[c][c]c5c(c4[C][C]c32)[C]([C][C]O5)[O])[O];386.1473:[c]1[c][c]c([c]c1[C])[C]Oc2[c]c([c]c3-c4[c][c]c5c(c4[C][C]c32)[C]([C][C]O5)[O])[O] 556.2097179839998 CNP0408086 C33H32O8 127.0365:[C6H8O3-H]+;195.0629:[C10H12O4-H]+;213.0746:[C10H11O5+H]+H+;261.0814:[C18H13O2]+;297.0992:[C18H16O4]+H+;299.1094:[C21H15O2]+;300.1153:[C21H15O2]+H+;337.1292:[C21H18O4+2H]+H+;368.1381:[C21H20O6]+;385.1443:[C25H21O4]+;386.1473:[C25H21O4]+H+ UHFFFAOYSA NIRVPESCHDNYSB 223.6691007497321 127.0365_151.2;195.0629_918.0;213.0746_540.0;261.0814_162.0;297.0992_459.0;299.1094_351.0;300.1153_140.4;337.1292_140.4;368.1381_132.3;385.1443_148.5;386.1473_116.1 11 14 655 655_CNP0408086 0.0076186183569773025 0.5168963906711022 InChI=1S/C33H32O8/c1-40-28-18-26(36)30(24(34)15-13-20-9-5-3-6-10-20)32(38)22(28)17-23-29(41-2)19-27(37)31(33(23)39)25(35)16-14-21-11-7-4-8-12-21/h3-12,18-19,36-39H,13-17H2,1-2H3 1572.0;696.0;1672.0;1672.0;1772.0;1224.0;1684.0;1324.0;1672.0 2 127.0365:[C]([C])C(c([c][O])[c][O])=O;195.0629:c1([C])c([c]c(c(C([C])=O)c1[O])[O])O[C];261.0814:c1([C][c]c([c])O[C])c([c]c(c(C([C])=O)c1[O])[O])O[C];280.0949:c1([C]c([c]O[C])[c][O])c([c]c(c(C([C])=O)c1[O])[O])O[C];281.0997:c1([C]c([c]O[C])[c][O])c([c]c(c(C([C])=O)c1[O])[O])O[C];297.0992:[c]1[c][c][c]c([c]1)[C][C]C(c2c([c]c(c([C][c])c2[O])O[C])[O])=O;337.1292:[c]1[c][c][c]c([c]1)[C][C]C(c2[c][c]c(c([C][c]c([c])O[C])c2[O])O[C])=O;368.1381:[c]1[c][c][c]c([c]1)[C][C]C(c2c([c]c(c([C]c([c]O[C])[c][O])c2[O])O[C])[O])=O;386.1473:[c]([c])[c][C][C]C(c1c([c]c(c([C]c2c([c]c([c]c2[O])[O])O[C])c1[O])O[C])[O])=O 556.209717984 CNP0230318 C33H32O8 127.0365:[C6H6O3]+H+;195.0629:[C10H10O4]+H+;261.0814:[C14H14O5-H]+;280.0949:[C14H14O6+H]+H+;281.0997:[C14H14O6+2H]+H+;297.0992:[C18H17O4]+;337.1292:[C21H19O4+H]+H+;368.1381:[C21H21O6-H]+;386.1473:[C21H20O7+H]+H+ UHFFFAOYSA HWWFNLBRJMQILI 168.5626627157354 127.0365_151.2;195.0629_918.0;261.0814_162.0;280.0949_183.6;281.0997_999.0;297.0992_459.0;337.1292_140.4;368.1381_132.3;386.1473_116.1 9 14 655 655_CNP0230318 0.006316588550338706 0.432658101024487 InChI=1S/C33H32O8/c1-38-23-7-9-30-26(14-23)31(36)28(16-40-30)29-17-41-33-20(13-24(39-2)15-27(33)32(29)37)10-19-12-22(35)6-8-25(19)18-4-3-5-21(34)11-18/h3-9,11-15,28-29,31-32,34-37H,10,16-17H2,1-2H3 1932.0;2032.0;1584.0;1044.0;1672.0;1584.0;1068.0;1068.0 2 127.0365:[c]([c]c([c][O])[C][O])O[C];195.0629:c1([c])c([c])O[C][C]([C]([C][O])[C][O])[C]1[O];261.0814:[c]1[c]c([c]c2c1O[C][C]([C]3[C]O[c][c][C]3[O])[C]2[O])[O];297.0992:[c]1[c]c([c]c([C]c2[c]c([c]c3[C]([C]([C]Oc23)[C])[O])O[C])[c]1)[O];337.1292:[c]([c])c([c])-c1[c][c]c([c]c1[C]c2[c]c([c]c3[C]([C][C]Oc23)[O])O[C])[O];368.1381:[c]1[c]c([c]c2c1O[C][C]([C]3[C]Oc4c([C][c])[c]c([c]c4[C]3[O])O[C])[C]2[O])[O];385.1443:[c]1[c][c][c][c]c1-c2[c][c]c([c]c2[C]c3[c]c([c]c4[C]([C]([C]Oc34)[C][C])[O])O[C])[O];386.1473:[c]1[c][c][c][c]c1-c2[c][c]c([c]c2[C]c3[c]c([c]c4[C]([C]([C]Oc34)[C][C])[O])O[C])[O] 556.2097179839999 CNP0365703 C33H32O8 127.0365:[C6H6O3]+H+;195.0629:[C10H12O4-H]+;261.0814:[C14H13O5]+;297.0992:[C18H17O4]+;337.1292:[C21H19O4+H]+H+;368.1381:[C21H20O6]+;385.1443:[C25H21O4]+;386.1473:[C25H21O4]+H+ UHFFFAOYSA UKRJTUMLFXIRHU 141.0921083421263 127.0365_151.2;195.0629_918.0;261.0814_162.0;297.0992_459.0;337.1292_140.4;368.1381_132.3;385.1443_148.5;386.1473_116.1 8 14 655 655_CNP0365703 0.00623174137478162 0.4185441647350673 InChI=1S/C33H32O8/c1-14-6-15-8-16-9-23(41-5)29(31(38)25(16)30(37)24(15)20(34)7-14)26-18-10-17(40-4)11-21(35)27(18)32(39)28-19(26)12-33(2,3)13-22(28)36/h6-7,9-11,28,32,34-35,38-39H,8,12-13H2,1-5H3 1920.0;1756.0;2120.0;1584.0;1584.0;1492.0;1056.0;1056.0 2 127.0365:C([C])([C][C]([c][c][O])[O])=O;195.0629:c1([c][c]c(c([c]1)[O])[C]([C][C]=O)[O])O[C];261.0814:c1([c]c2C(=[C][C]([C]=O)[C](c2c([c]1)[O])[O])[c][c][O])O[C];297.0992:[c]1[c]c2C(=C3[C]C([C])([C])[C]C([C]3[C](c2c([c]1)[O])[O])=O)[c][c][O];337.1292:c1([c]c2C(=C3[C]C([C])([C])[C]C([C]3[C](c2[c][c]1)[O])=O)[c]c([c])O[C])O[C];368.1381:[c]1[c]c(c(C=2c3[c]c([c]c(c3[C]([C](C2[C])C([C])=O)[O])[O])O[C])c([c]1)[O])O[C];385.1443:c1([C])[c]c2[C]c3[c]c(c([C]=C4[C]C([C])([C])[C]C([C]4)=O)c(c3C(c2[c][c]1)=O)[O])O[C];386.1473:c1([C])[c]c2[C]c3[c]c(c([C]=C4[C]C([C])([C])[C]C([C]4)=O)c(c3C(c2[c][c]1)=O)[O])O[C] 556.2097179839999 CNP0310013 C33H32O8 127.0365:[C6H6O3]+H+;195.0629:[C10H9O4+H]+H+;261.0814:[C14H10O5+2H]+H+;297.0992:[C18H16O4]+H+;337.1292:[C21H21O4]+;368.1381:[C21H18O6+H]+H+;385.1443:[C25H21O4]+;386.1473:[C25H21O4]+H+ UHFFFAOYSA JQDVTSSNFZLESP 136.48947863667215 127.0365_151.2;195.0629_918.0;261.0814_162.0;297.0992_459.0;337.1292_140.4;368.1381_132.3;385.1443_148.5;386.1473_116.1 8 14 655 655_CNP0310013 0.006144872063677492 0.4033079183527562 InChI=1S/C26H36O13/c1-8-4-11(28)20(33)24(3)10(8)5-13-25-7-36-26(35,23(24)25)19(32)9(2)14(25)18(21(34)38-13)39-22-17(31)16(30)15(29)12(6-27)37-22/h4,9-10,12-20,22-23,27,29-33,35H,5-7H2,1-3H3 1504.0;1056.0;1156.0;1256.0;1604.0;1168.0 2 195.0629:C1([C])=[C]C([C](C([C])([C]1)[C][C]([O])[O])[O])=O;337.1292:[C]1([C])[C]2[C]C(=O)O[C]3[C][C]C([C])([C]([C]=O)[O])[C]4C32[C]OC4([C]1[O])[O];367.1382:C1([C])=[C]C([C](C2([C])[C]1[C][C]3C4([C]OC([C][O])([C]24)[O])[C][C](C(=O)O3)[O])[O])=O;368.1381:C1([C])=[C]C([C](C2([C])[C]1[C][C]3C4([C]OC([C][O])([C]24)[O])[C][C](C(=O)O3)[O])[O])=O;385.1443:[C]1([C])[C]2[C](C(=O)O[C]3[C][C]C([C])([C]([C]=O)[O])[C]4C32[C]OC4([C]1[O])[O])O[C][O];386.1473:C1([C])=[C]C([C](C2([C])[C]1[C][C]3C45[C]OC([C][C]([C])[C]4[C](C(=O)O3)O[C])([C]25)[O])[O])=O 556.2155912119998 CNP0215306 C26H36O13 195.0629:[C10H12O4-H]+;337.1292:[C17H21O7]+;367.1382:[C18H21O8+H]+H+;368.1381:[C18H21O8+2H]+H+;385.1443:[C18H22O9+2H]+H+;386.1473:[C21H23O7-H]+ UHFFFAOYSA JHMBJTQGIQFIOP 131.52085763960756 195.0629_918.0;337.1292_140.4;367.1382_270.0;368.1381_132.3;385.1443_148.5;386.1473_116.1 6 14 655 655_CNP0215306 0.005765472466379444 0.3980569357197818 InChI=1S/C33H32O8/c1-19-7-6-10-24(35)9-5-3-4-8-23-17-28-31(32(37)30(23)33(38)39-19)25(18-29(36)41-28)27-16-15-26(40-27)22-13-11-21(12-14-22)20(2)34/h4,8,11-17,19,25,37H,3,5-7,9-10,18H2,1-2H3 1044.0;1604.0;1044.0;1144.0;1044.0;1256.0;1244.0 2 127.0365:[C]([C][C][C]=O)[C]O[C]=O;195.0629:[C]([C])([C])OC(c1[c][c]c([c]c1[O])[O])=O;261.0814:[C]([C])[C]([C])OC(c1[c][c]c2c([C][C]C(=O)O2)c1[O])=O;297.0992:[C]([C][C][C])=[C]c1[c]c2c([C]([C]C(=O)O2)c3[c][c][c]o3)c([c]1)[O];368.1381:[C]([C][C])[C]([C])OC(c1c([C]=[C])[c]c2c([C]([C]C(=O)O2)c3[c][c][c]o3)c1[O])=O;385.1443:[C]([C][C])=[C]c1[c]c2c([C]([C]C(=O)O2)c3[c][c]c(-c4[c][c]c([c][c]4)C([C])=O)o3)[c][c]1;386.1473:[C]([C][C]C([C])=O)[C]([C])OC(c1[c][c]c2c([C]([C]C(=O)O2)c3[c][c][c]o3)c1[O])=O 556.2097179839999 CNP0405041 C33H32O8 127.0365:[C6H7O3]+;195.0629:[C10H8O4+2H]+H+;261.0814:[C14H13O5]+;297.0992:[C18H15O4+H]+H+;368.1381:[C21H19O6]+H+;385.1443:[C25H18O4+2H]+H+;386.1473:[C21H19O7+2H]+H+ UHFFFAOYSA HVKYPHHHEFMRSF 129.80848426950325 127.0365_151.2;195.0629_918.0;261.0814_162.0;297.0992_459.0;368.1381_132.3;385.1443_148.5;386.1473_116.1 7 14 655 655_CNP0405041 0.006082316515831069 0.3079380633199273 InChI=1S/C33H32O8/c1-8-31(2,3)25-27-18(11-14-23(35)39-27)15-19-21(16-32(4,5)41-28(19)25)37-29-24-20(40-33(6,7)30(29)36)12-9-17-10-13-22(34)38-26(17)24/h8-16,29-30,36H,1H2,2-7H3 1868.0;360.0;708.0;1156.0;1224.0 2 127.0365:[C]([C]O[C])(C([C])([C])[O])[O];261.0814:[c]1[c]c2[c][c]c(=O)oc2c3c1OC([C])([C])[C]([C]3[O])[O];297.0992:[C](=[C])[C]([C])c1c2c([c][c]c(=O)o2)[c]c3C(=[C]C([C])([C])Oc31)[O];337.1292:[C](=[C])C([C])([C])c1c2c([c][c]c(=O)o2)[c]c3C(=[C]C([C])([C])Oc31)O[C][C];368.1381:[c]1[c]c2[c][c]c(=O)oc2c3c1OC([C])([C])[C]([C]3OC4=[C]C([C])([C])O[c][c]4)[O] 556.209717984 CNP0202168 C33H32O8 127.0365:[C6H9O3-2H]+;261.0814:[C14H13O5]+;297.0992:[C18H16O4]+H+;337.1292:[C21H19O4+H]+H+;368.1381:[C21H20O6]+ UHFFFAOYSA YECMGSJASOEVMJ 100.42024057730688 127.0365_151.2;261.0814_162.0;297.0992_459.0;337.1292_140.4;368.1381_132.3 5 14 655 655_CNP0202168 0.005660320225204525 0.3036185871212403 InChI=1S/C33H32O8/c1-19(2)20(3)17-26(36)40-32-28(22-9-13-24(34)14-10-22)31(39)33(41-27(37)18-21-7-5-4-6-8-21)29(30(32)38)23-11-15-25(35)16-12-23/h4-16,19-20,34-35,38-39H,17-18H2,1-3H3 1572.0;1572.0;2167.0;2548.0;896.0;696.0 2 127.0365:[C]([C])[C]C(=O)O[c][c][O];261.0814:[c]1[c]c([c][c]c1[O])-c([c][O])c([c][O])OC([C][C][C])=O;297.0992:[c]1[c][c][c]c([c]1)[C][C]Oc(c(-c2[c][c]c([c][c]2)[O])[c][O])[c][O];337.1292:[c][c]c([c])-[c]c(c([c]-c1[c][c]c([c][c]1)[O])[O])OC([C][C]([C])[C]([C])[C])=O;368.1381:[c]1[c][c][c]c([c]1)[C]C(=O)Oc2[c]c(c([c]c2[O])OC([C][C]([C])[C]([C])[C])=O)[O];386.1473:[c]1[c]c([c][c]c1[O])-c2c(c([c]c(c2OC([C])=O)[O])OC([C][C]([C])[C]([C])[C])=O)[O] 556.209717984 CNP0163457 C33H32O8 127.0365:[C6H7O3]+;261.0814:[C14H13O5]+;297.0992:[C18H14O4+2H]+H+;337.1292:[C21H22O4-H]+;368.1381:[C21H22O6-2H]+;386.1473:[C21H22O7]+ UHFFFAOYSA AHONBSJSZASARD 99.01163641072988 127.0365_151.2;261.0814_162.0;297.0992_459.0;337.1292_140.4;368.1381_132.3;386.1473_116.1 6 14 655 655_CNP0163457 0.005610737216918631 0.3036185871212403 InChI=1S/C33H32O8/c1-3-7-20(2)18-26(36)40-32-28(22-10-14-24(34)15-11-22)31(39)33(41-27(37)19-21-8-5-4-6-9-21)29(30(32)38)23-12-16-25(35)17-13-23/h4-6,8-17,20,34-35,38-39H,3,7,18-19H2,1-2H3 1572.0;1572.0;2167.0;2548.0;896.0;696.0 2 127.0365:[C]([C])[C]C(=O)O[c][c][O];261.0814:[c]1[c]c([c][c]c1[O])-c([c][O])c([c][O])OC([C][C][C])=O;297.0992:[c]1[c][c][c]c([c]1)[C][C]Oc(c(-c2[c][c]c([c][c]2)[O])[c][O])[c][O];337.1292:[C]([C])[C][C]([C])[C]C(=O)Oc([c]-c([c])[c][c])c([c]-c1[c][c]c([c][c]1)[O])[O];368.1381:[C]([C])[C][C]([C])[C]C(=O)Oc1[c]c(c([c]c1[O])OC([C]c2[c][c][c][c][c]2)=O)[O];386.1473:[C]([C])[C][C]([C])[C]C(=O)Oc1[c]c(c(c(-c2[c][c]c([c][c]2)[O])c1[O])OC([C])=O)[O] 556.209717984 CNP0425481 C33H32O8 127.0365:[C6H7O3]+;261.0814:[C14H13O5]+;297.0992:[C18H14O4+2H]+H+;337.1292:[C21H22O4-H]+;368.1381:[C21H22O6-2H]+;386.1473:[C21H22O7]+ UHFFFAOYSA OHVYAWUXQNFCQU 99.01163641072988 127.0365_151.2;261.0814_162.0;297.0992_459.0;337.1292_140.4;368.1381_132.3;386.1473_116.1 6 14 655 655_CNP0425481 0.0056109828253447505 0.3005073913811432 InChI=1S/C33H32O8/c1-8-31(2,3)24-27-18(11-14-22(35)38-27)26(19-15-16-32(4,5)41-28(19)24)39-29-23-20(40-33(6,7)30(29)36)12-9-17-10-13-21(34)37-25(17)23/h8-16,29-30,36H,1H2,2-7H3 2132.0;360.0;708.0;1156.0;1572.0 2 127.0365:[C]([C]O[c])(C([C])([C])[O])[O];261.0814:[c]1[c]c2[c][c]c(=O)oc2c3c1OC([C])([C])[C]([C]3[O])[O];297.0992:[C](=[C])[C]([C])c1c2c([c][c]c(=O)o2)c(c3[C]=[C]C([C])([C])Oc31)[O];337.1292:[C](=[C])C([C])([C])c1c2c([c][c]c(=O)o2)c(c3[C]=[C]C([C])([C])Oc31)O[C][C];368.1381:[c]1[c]c2c(c3[C]=[C]C([C])([C])Oc3[c]c2oc1=O)O[C]4[c][c]OC([C])([C])[C]4[O] 556.209717984 CNP0195836 C33H32O8 127.0365:[C6H9O3-2H]+;261.0814:[C14H13O5]+;297.0992:[C18H16O4]+H+;337.1292:[C21H19O4+H]+H+;368.1381:[C21H19O6]+H+ UHFFFAOYSA KEMANLIKQHOKAN 97.9970589293516 127.0365_151.2;261.0814_162.0;297.0992_459.0;337.1292_140.4;368.1381_132.3 5 14 655 655_CNP0195836 0.00574911129908818 0.2082208604696848 InChI=1S/C33H32O8/c1-8-31(2,3)24-29-17(10-12-21(35)39-29)26(37)22-19(15-33(6,7)41-30(22)24)23-27-16(9-11-20(34)38-27)25(36)18-13-14-32(4,5)40-28(18)23/h8-14,19,36-37H,1,15H2,2-7H3 796.0;1784.0;1672.0 2 297.0992:[C](=[C])[C]([C])c1c2c([c][c]c(=O)o2)c(c3[C][C]C([C])([C])Oc31)[O];337.1292:[c]1[c]c2[c]c3[C]=[C]C([C])([C])Oc3c([C]4[C]C([C])([C])O[c][c]4)c2oc1=O;368.1381:[c]1[c]c2c(c3[C]=[C][C]([C])Oc3c([C]4[C]C([C])([C])O[c]c4[c][O])c2oc1=O)[O] 556.2097179839999 CNP0299273 C33H32O8 297.0992:[C18H18O4-H]+;337.1292:[C21H18O4+2H]+H+;368.1381:[C21H18O6+H]+H+ UHFFFAOYSA FHJQQVOVOMBWAA 67.90193026529467 297.0992_459.0;337.1292_140.4;368.1381_132.3 3 14 655 655_CNP0299273 0.0052070416949407256 0.1310566192229006 InChI=1S/C27H38Cl2N2O6/c1-26-10-9-23(37-25(36)30-16-5-6-19(28)20(29)12-16)27(2,15-33)22(26)8-7-21(34)18(26)13-24(35)31-11-3-4-17(31)14-32/h5-6,12,17-18,21-23,32-34H,3-4,7-11,13-15H2,1-2H3,(H,30,36) 1920.0;1034.0 2 297.0992:[c][c]c([c][c]Cl)N=C([O])O[C]1[C][C][C]([C])[C]C1([C])[C][O];337.1292:[c]1[c]c([c]c([c]1)Cl)N=C([O])O[C]2[C][C][C]([C])[C]([C][C])C2([C])[C][O] 556.210692296 CNP0011945 C27H38Cl2N2O6 297.0992:[C15H19ClNO3]+H+;337.1292:[C18H23ClNO3]+H+ UHFFFAOYSA HLTAQILUXYDILG 42.7382607064689 297.0992_459.0;337.1292_140.4 2 14 655 655_CNP0011945 0.004528713307316347 1.0 InChI=1S/C14H32N4/c1-13-5-9-17(3)12-8-16-14(2)6-10-18(4)11-7-15-13/h13-16H,5-12H2,1-4H3/p+1 610.0 2 58.0647:[C]([C])[N][C] 257.26997347609 CNP0024717 C14H33N4+ 58.0647:[C3H7N]+H+ UHFFFAOYSA DJCPHBCQLFTQBT 9.892131688216308 58.0647_635.7 1 22 926 926_CNP0024717 1.0 1.0 InChI=1S/C14H31NO/c1-3-4-5-6-7-8-9-10-11-12-14(16)13(2)15/h13-14,16H,3-12,15H2,1-2H3 808.0;360.0 2 58.0648:[C]([C])([C])[N];212.2365:[C]([C])[C][C][C][C][C][C][C][C][C][C][C]([C])[N] 229.240564612 CNP0291425 C14H31NO 58.0648:[C3H6N+H]+H+;212.2365:[C14H29N]+H+ UHFFFAOYSA WMUMHAZHWIUBPN 131.65927618794413 58.0648_394.6;212.2365_369.6 2 19 783 783_CNP0291425 1.0 0.740233090200914 InChI=1S/C14H31NO/c1-4-5-6-7-8-9-10-11-12-13-14-15(2,3)16/h4-14H2,1-3H3 955.0;707.0 2 58.0648:N([C])([C])[C];212.2365:[C]([C])[C][C][C][C][C][C][C][C][C][C]N([C])[C] 229.240564612 CNP0297830 C14H31NO 58.0648:[C3H8N]+;212.2365:[C14H31N-H]+ UHFFFAOYSA SYELZBGXAIXKHU 97.45855286621747 58.0648_394.6;212.2365_369.6 2 19 783 783_CNP0297830 0.06023547723092589 0.0701197207627366 InChI=1S/C12H28N4/c1-15-9-3-5-14-8-12-16(2)10-4-6-13-7-11-15/h13-14H,3-12H2,1-2H3/p+1 610.0 2 58.0648:[C]([C])[N][C] 229.23867334809 CNP0168755 C12H29N4+ 58.0648:[C3H7N]+H+ UHFFFAOYSA BNLDMZVBFXARKJ 9.23191168212266 58.0648_394.6 1 19 783 783_CNP0168755 0.10563760675750754 nf_resume_cmd.sh0000644000000000000000000000117214545326525012732 0ustar rootrootnextflow run /app/workflows_user/chemwalker_nextflow_workflow/nf_workflow.nf -params-file /data/nf_data/server/nf_tasks/9141a5cdabf842d39387e514e5305398/job_parameters.yaml -w /data/nf_data/server/nf_work/9141a5cdabf842d39387e514e5305398 -with-report /data/nf_data/server/nf_tasks/9141a5cdabf842d39387e514e5305398/job_report.html -with-timeline /data/nf_data/server/nf_tasks/9141a5cdabf842d39387e514e5305398/job_timeline.html -with-dag /data/nf_data/server/nf_tasks/9141a5cdabf842d39387e514e5305398/job_dag.html -resume -with-weblog http://localhost:4000/nf_weblog/9141a5cdabf842d39387e514e5305398 -c /app/launchserver/nextflow.configsubmission_parameters.yaml0000644000000000000000000000066614545326525015101 0ustar rootrootadduct: '[M+H]+' comp: '0' create_time: 2024-01-03 10:55:23 PST-0800 description: Downstream from 7b134da60f0f4a80aec790d2a294aedd Feature Based Molecular Networking ion_mode: '1' ppm: '15' task: 9141a5cdabf842d39387e514e5305398 taskid: 7b134da60f0f4a80aec790d2a294aedd user_db: LIBRARYLOCATION/STRUCTURE/Chemwalker/COCONUT.psv workflow: FBMN-gnps2 workflow_version: SERVER:0.1.2;WORKFLOW:0.1 workflowname: chemwalker_nextflow_workflow workflowdisplay.yaml0000644000000000000000000000162614545326525013720 0ustar rootrootname: chemwalker_nextflow_workflow displayname: Chem Walker results Views: - name: random_walk_output displayname: Random walk structures tsv viewname: random_walk_output displaytype: datatable parameters: filename: nf_output/random_walk_output.tsv columns: - title: "Cluster index" data: cluster index - title: "Score" data: Score - title: "InChI" data: InChI - title: "FragmenterScore_Values" data: FragmenterScore_Values - title: "Identifier" data: Identifier - title: "plPeaks" data: plPeaks - name: random_walk_graphml displayname: Random walk structures graphml viewname: random_walk_graphml displaytype: download parameters: filename: nf_output/random_walk_output.graphml